:-) GROMACS - gmx mdrun, 2021.5-EasyBuild-4.5.4 (-: GROMACS is written by: Andrey Alekseenko Emile Apol Rossen Apostolov Paul Bauer Herman J.C. Berendsen Par Bjelkmar Christian Blau Viacheslav Bolnykh Kevin Boyd Aldert van Buuren Rudi van Drunen Anton Feenstra Gilles Gouaillardet Alan Gray Gerrit Groenhof Anca Hamuraru Vincent Hindriksen M. Eric Irrgang Aleksei Iupinov Christoph Junghans Joe Jordan Dimitrios Karkoulis Peter Kasson Jiri Kraus Carsten Kutzner Per Larsson Justin A. Lemkul Viveca Lindahl Magnus Lundborg Erik Marklund Pascal Merz Pieter Meulenhoff Teemu Murtola Szilard Pall Sander Pronk Roland Schulz Michael Shirts Alexey Shvetsov Alfons Sijbers Peter Tieleman Jon Vincent Teemu Virolainen Christian Wennberg Maarten Wolf Artem Zhmurov and the project leaders: Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel Copyright (c) 1991-2000, University of Groningen, The Netherlands. Copyright (c) 2001-2019, The GROMACS development team at Uppsala University, Stockholm University and the Royal Institute of Technology, Sweden. check out http://www.gromacs.org for more information. GROMACS is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 2.1 of the License, or (at your option) any later version. GROMACS: gmx mdrun, version 2021.5-EasyBuild-4.5.4 Executable: /cluster/software/GROMACS/2021.5-foss-2021b/bin/gmx_mpi Data prefix: /cluster/software/GROMACS/2021.5-foss-2021b Working dir: /cluster/work/jobs/7833194/mdrun Process ID: 20371 Command line: gmx_mpi mdrun -deffnm md -v -pin on -dlb yes -maxh 96 GROMACS version: 2021.5-EasyBuild-4.5.4 Precision: mixed Memory model: 64 bit MPI library: MPI OpenMP support: enabled (GMX_OPENMP_MAX_THREADS = 64) GPU support: disabled SIMD instructions: AVX_512 FFT library: fftw-3.3.10-sse2-avx-avx2-avx2_128 RDTSCP usage: enabled TNG support: enabled Hwloc support: disabled Tracing support: disabled C compiler: /cluster/software/OpenMPI/4.1.1-GCC-11.2.0/bin/mpicc GNU 11.2.0 C compiler flags: -mavx512f -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -O3 -DNDEBUG C++ compiler: /cluster/software/OpenMPI/4.1.1-GCC-11.2.0/bin/mpicxx GNU 11.2.0 C++ compiler flags: -mavx512f -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -O3 -DNDEBUG Running on 4 nodes with total 196 cores, 392 logical cores Cores per node: 40 - 52 Logical cores per node: 80 - 104 Hardware detected on host c5-44 (the node of MPI rank 0): CPU info: Vendor: Intel Brand: Intel(R) Xeon(R) Gold 6138 CPU @ 2.00GHz Family: 6 Model: 85 Stepping: 4 Features: aes apic avx avx2 avx512f avx512cd avx512bw avx512vl avx512secondFMA clfsh cmov cx8 cx16 f16c fma hle htt intel lahf mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp rtm sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic Number of AVX-512 FMA units: 2 Hardware topology: Basic Sockets, cores, and logical processors: Socket 0: [ 0 40] [ 1 41] [ 2 42] [ 3 43] [ 4 44] [ 5 45] [ 6 46] [ 7 47] [ 8 48] [ 9 49] [ 10 50] [ 11 51] [ 12 52] [ 13 53] [ 14 54] [ 15 55] [ 16 56] [ 17 57] [ 18 58] [ 19 59] Socket 1: [ 20 60] [ 21 61] [ 22 62] [ 23 63] [ 24 64] [ 25 65] [ 26 66] [ 27 67] [ 28 68] [ 29 69] [ 30 70] [ 31 71] [ 32 72] [ 33 73] [ 34 74] [ 35 75] [ 36 76] [ 37 77] [ 38 78] [ 39 79] ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E. Lindahl GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers SoftwareX 1 (2015) pp. 19-25 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl Tackling Exascale Software Challenges in Molecular Dynamics Simulations with GROMACS In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R. Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit Bioinformatics 29 (2013) pp. 845-54 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable molecular simulation J. Chem. Theory Comput. 4 (2008) pp. 435-447 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. Berendsen GROMACS: Fast, Flexible and Free J. Comp. Chem. 26 (2005) pp. 1701-1719 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ E. Lindahl and B. Hess and D. van der Spoel GROMACS 3.0: A package for molecular simulation and trajectory analysis J. Mol. Mod. 7 (2001) pp. 306-317 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ H. J. C. Berendsen, D. van der Spoel and R. van Drunen GROMACS: A message-passing parallel molecular dynamics implementation Comp. Phys. Comm. 91 (1995) pp. 43-56 -------- -------- --- Thank You --- -------- -------- The number of OpenMP threads was set by environment variable OMP_NUM_THREADS to 2 Input Parameters: integrator = md tinit = 0 dt = 0.002 nsteps = 50000000 init-step = 0 simulation-part = 1 mts = false comm-mode = Linear nstcomm = 100 bd-fric = 0 ld-seed = -536907857 emtol = 10 emstep = 0.01 niter = 20 fcstep = 0 nstcgsteep = 1000 nbfgscorr = 10 rtpi = 0.05 nstxout = 0 nstvout = 0 nstfout = 0 nstlog = 1000 nstcalcenergy = 100 nstenergy = 1000 nstxout-compressed = 50000 compressed-x-precision = 1000 cutoff-scheme = Verlet nstlist = 20 pbc = xyz periodic-molecules = false verlet-buffer-tolerance = 0.005 rlist = 1.2 coulombtype = PME coulomb-modifier = Potential-shift rcoulomb-switch = 0 rcoulomb = 1.2 epsilon-r = 1 epsilon-rf = inf vdw-type = Cut-off vdw-modifier = Force-switch rvdw-switch = 1 rvdw = 1.2 DispCorr = No table-extension = 1 fourierspacing = 0.12 fourier-nx = 42 fourier-ny = 42 fourier-nz = 72 pme-order = 4 ewald-rtol = 1e-05 ewald-rtol-lj = 0.001 lj-pme-comb-rule = Geometric ewald-geometry = 0 epsilon-surface = 0 tcoupl = V-rescale nsttcouple = 10 nh-chain-length = 0 print-nose-hoover-chain-variables = false pcoupl = C-rescale pcoupltype = Semiisotropic nstpcouple = 10 tau-p = 5 compressibility (3x3): compressibility[ 0]={ 4.50000e-05, 0.00000e+00, 0.00000e+00} compressibility[ 1]={ 0.00000e+00, 4.50000e-05, 0.00000e+00} compressibility[ 2]={ 0.00000e+00, 0.00000e+00, 4.50000e-05} ref-p (3x3): ref-p[ 0]={ 1.00000e+00, 0.00000e+00, 0.00000e+00} ref-p[ 1]={ 0.00000e+00, 1.00000e+00, 0.00000e+00} ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 1.00000e+00} refcoord-scaling = No posres-com (3): posres-com[0]= 0.00000e+00 posres-com[1]= 0.00000e+00 posres-com[2]= 0.00000e+00 posres-comB (3): posres-comB[0]= 0.00000e+00 posres-comB[1]= 0.00000e+00 posres-comB[2]= 0.00000e+00 QMMM = false qm-opts: ngQM = 0 constraint-algorithm = Lincs continuation = true Shake-SOR = false shake-tol = 0.0001 lincs-order = 4 lincs-iter = 1 lincs-warnangle = 30 nwall = 0 wall-type = 9-3 wall-r-linpot = -1 wall-atomtype[0] = -1 wall-atomtype[1] = -1 wall-density[0] = 0 wall-density[1] = 0 wall-ewald-zfac = 3 pull = false awh = false rotation = false interactiveMD = false disre = No disre-weighting = Conservative disre-mixed = false dr-fc = 1000 dr-tau = 0 nstdisreout = 100 orire-fc = 0 orire-tau = 0 nstorireout = 100 free-energy = no cos-acceleration = 0 deform (3x3): deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} simulated-tempering = false swapcoords = no userint1 = 0 userint2 = 0 userint3 = 0 userint4 = 0 userreal1 = 0 userreal2 = 0 userreal3 = 0 userreal4 = 0 applied-forces: electric-field: x: E0 = 0 omega = 0 t0 = 0 sigma = 0 y: E0 = 0 omega = 0 t0 = 0 sigma = 0 z: E0 = 0 omega = 0 t0 = 0 sigma = 0 density-guided-simulation: active = false group = protein similarity-measure = inner-product atom-spreading-weight = unity force-constant = 1e+09 gaussian-transform-spreading-width = 0.2 gaussian-transform-spreading-range-in-multiples-of-width = 4 reference-density-filename = reference.mrc nst = 1 normalize-densities = true adaptive-force-scaling = false adaptive-force-scaling-time-constant = 4 shift-vector = transformation-matrix = grpopts: nrdf: 24717 20223 ref-t: 296 296 tau-t: 1 1 annealing: No No annealing-npoints: 0 0 acc: 0 0 0 nfreeze: N N N energygrp-flags[ 0]: 0 Changing nstlist from 20 to 100, rlist from 1.2 to 1.306 Initializing Domain Decomposition on 80 ranks Dynamic load balancing: on Using update groups, nr 7451, average size 2.7 atoms, max. radius 0.139 nm Minimum cell size due to atom displacement: 0.675 nm Initial maximum distances in bonded interactions: two-body bonded interactions: 0.414 nm, LJ-14, atoms 8932 8987 multi-body bonded interactions: 0.414 nm, Proper Dih., atoms 8932 8987 Minimum cell size due to bonded interactions: 0.455 nm Scaling the initial minimum size with 1/0.8 (option -dds) = 1.25 Guess for relative PME load: 0.16 Will use 64 particle-particle and 16 PME only ranks This is a guess, check the performance at the end of the log file Using 16 separate PME ranks, as guessed by mdrun Optimizing the DD grid for 64 cells with a minimum initial size of 0.844 nm The maximum allowed number of cells is: X 5 Y 5 Z 9 Domain decomposition grid 4 x 4 x 4, separate PME ranks 16 PME domain decomposition: 4 x 4 x 1 Interleaving PP and PME ranks This rank does only particle-particle work. Domain decomposition rank 0, coordinates 0 0 0 The maximum number of communication pulses is: X 2 Y 2 Z 2 The minimum size for domain decomposition cells is 0.845 nm The requested allowed shrink of DD cells (option -dds) is: 0.80 The allowed shrink of domain decomposition cells is: X 0.68 Y 0.68 Z 0.42 The maximum allowed distance for atom groups involved in interactions is: non-bonded interactions 1.584 nm two-body bonded interactions (-rdd) 1.584 nm multi-body bonded interactions (-rdd) 0.845 nm Using two step summing over 4 groups of on average 16.0 ranks Using 80 MPI processes Using 2 OpenMP threads per MPI process Overriding thread affinity set outside gmx mdrun Pinning threads with an auto-selected logical core stride of 2 NOTE: Thread affinity was not set. System total charge: 0.000 Will do PME sum in reciprocal space for electrostatic interactions. ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen A smooth particle mesh Ewald method J. Chem. Phys. 103 (1995) pp. 8577-8592 -------- -------- --- Thank You --- -------- -------- Using a Gaussian width (1/beta) of 0.384195 nm for Ewald Potential shift: LJ r^-12: -2.648e-01 r^-6: -5.349e-01, Ewald -8.333e-06 Initialized non-bonded Ewald tables, spacing: 1.02e-03 size: 1176 Generated table with 1153 data points for 1-4 COUL. Tabscale = 500 points/nm Generated table with 1153 data points for 1-4 LJ6. Tabscale = 500 points/nm Generated table with 1153 data points for 1-4 LJ12. Tabscale = 500 points/nm Using SIMD 4x8 nonbonded short-range kernels Using a dual 4x8 pair-list setup updated with dynamic pruning: outer list: updated every 100 steps, buffer 0.106 nm, rlist 1.306 nm inner list: updated every 23 steps, buffer 0.002 nm, rlist 1.202 nm At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be: outer list: updated every 100 steps, buffer 0.266 nm, rlist 1.466 nm inner list: updated every 23 steps, buffer 0.088 nm, rlist 1.288 nm Initializing LINear Constraint Solver ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ B. Hess and H. Bekker and H. J. C. Berendsen and J. G. E. M. Fraaije LINCS: A Linear Constraint Solver for molecular simulations J. Comp. Chem. 18 (1997) pp. 1463-1472 -------- -------- --- Thank You --- -------- -------- The number of constraints is 6240 ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Miyamoto and P. A. Kollman SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid Water Models J. Comp. Chem. 13 (1992) pp. 952-962 -------- -------- --- Thank You --- -------- -------- Linking all bonded interactions to atoms Intra-simulation communication will occur every 10 steps. ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ G. Bussi, D. Donadio and M. Parrinello Canonical sampling through velocity rescaling J. Chem. Phys. 126 (2007) pp. 014101 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ M. Bernetti, G. Bussi Pressure control using stochastic cell rescaling J. Chem. Phys. 153 (2020) pp. 114107 -------- -------- --- Thank You --- -------- -------- There are: 20433 Atoms Atom distribution over 64 domains: av 319 stddev 18 min 291 max 346 Center of mass motion removal mode is Linear We have the following groups for center of mass motion removal: 0: MEMB 1: SOLV Started mdrun on rank 0 Thu Mar 9 13:20:43 2023 Step Time 0 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57711e+03 2.45391e+04 1.77248e+04 1.64878e+02 3.42017e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62454e+04 -2.60750e+03 -2.58935e+05 9.30031e+02 -1.43941e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54195e+04 -8.85218e+04 -8.85257e+04 2.96637e+02 -1.04687e+01 Constr. rmsd 3.08328e-06 DD step 99 vol min/aver 1.000 load imb.: force 54.8% pme mesh/force 13.422 DD step 999 vol min/aver 0.282 load imb.: force 14.8% pme mesh/force 1.662 Step Time 1000 2.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51840e+03 2.43050e+04 1.78057e+04 1.63209e+02 3.34655e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64056e+04 -2.21651e+03 -2.59287e+05 8.66100e+02 -1.44093e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52373e+04 -8.88557e+04 -8.84196e+04 2.95662e+02 2.02500e+02 Constr. rmsd 2.92239e-06 DD load balancing is limited by minimum cell size in dimension X Y DD step 1999 vol min/aver 0.215! load imb.: force 12.5% pme mesh/force 1.598 Step Time 2000 4.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43684e+03 2.44297e+04 1.79043e+04 1.61808e+02 3.35893e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65951e+04 -1.69667e+03 -2.60116e+05 9.59880e+02 -1.43966e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46668e+04 -8.92988e+04 -8.82309e+04 2.92608e+02 3.11771e+01 Constr. rmsd 2.90971e-06 DD load balancing is limited by minimum cell size in dimension X DD step 2999 vol min/aver 0.213! load imb.: force 8.5% pme mesh/force 1.619 Step Time 3000 6.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62703e+03 2.46793e+04 1.78565e+04 1.89192e+02 3.47133e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64260e+04 -2.15060e+03 -2.59461e+05 9.48986e+02 -1.43413e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54390e+04 -8.79742e+04 -8.81367e+04 2.96742e+02 -1.58466e+02 Constr. rmsd 2.93307e-06 DD load balancing is limited by minimum cell size in dimension X DD step 3999 vol min/aver 0.205! load imb.: force 12.7% pme mesh/force 1.642 Step Time 4000 8.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45513e+03 2.46055e+04 1.78645e+04 1.95107e+02 3.36191e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63332e+04 -2.23803e+03 -2.58916e+05 9.69589e+02 -1.43369e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56833e+04 -8.76862e+04 -8.83038e+04 2.98049e+02 8.86204e+01 Constr. rmsd 3.00971e-06 step 5000: timed with pme grid 42 42 72, coulomb cutoff 1.200: 113.3 M-cycles DD load balancing is limited by minimum cell size in dimension X Y DD step 4999 vol min/aver 0.210! load imb.: force 14.3% pme mesh/force 1.625 Step Time 5000 10.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60736e+03 2.44407e+04 1.77898e+04 2.08978e+02 3.44618e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65540e+04 -2.76455e+03 -2.58724e+05 6.03613e+02 -1.43838e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53596e+04 -8.84788e+04 -8.84710e+04 2.96316e+02 -1.36132e+02 Constr. rmsd 2.99632e-06 step 5200: timed with pme grid 36 36 60, coulomb cutoff 1.371: 107.1 M-cycles step 5400: timed with pme grid 32 32 56, coulomb cutoff 1.542: 118.2 M-cycles step 5400: the domain decompostion limits the PME load balancing to a coulomb cut-off of 1.553 step 5600: timed with pme grid 32 32 52, coulomb cutoff 1.553: 120.6 M-cycles step 5800: timed with pme grid 32 32 56, coulomb cutoff 1.542: 121.2 M-cycles step 6000: timed with pme grid 36 36 56, coulomb cutoff 1.442: 111.3 M-cycles DD load balancing is limited by minimum cell size in dimension Y DD step 5999 vol min/aver 0.279! load imb.: force 12.2% pme mesh/force 1.121 Step Time 6000 12.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38177e+03 2.46831e+04 1.79196e+04 1.53719e+02 3.47918e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64392e+04 -2.59645e+03 -2.58510e+05 6.01179e+02 -1.43448e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53337e+04 -8.81144e+04 -8.84248e+04 2.96178e+02 1.84137e+02 Constr. rmsd 3.00040e-06 step 6200: timed with pme grid 36 36 60, coulomb cutoff 1.371: 104.3 M-cycles step 6400: timed with pme grid 40 40 60, coulomb cutoff 1.346: 101.7 M-cycles step 6600: timed with pme grid 40 40 64, coulomb cutoff 1.262: 105.5 M-cycles step 6800: timed with pme grid 40 40 72, coulomb cutoff 1.234: 103.3 M-cycles step 7000: timed with pme grid 42 42 72, coulomb cutoff 1.200: 131.7 M-cycles DD load balancing is limited by minimum cell size in dimension X Y DD step 6999 vol min/aver 0.266! load imb.: force 9.9% pme mesh/force 1.867 Step Time 7000 14.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47247e+03 2.42863e+04 1.78371e+04 1.87340e+02 3.42403e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65552e+04 -2.15824e+03 -2.58987e+05 4.77592e+02 -1.43905e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47482e+04 -8.91569e+04 -8.84820e+04 2.93044e+02 5.88061e+01 Constr. rmsd 3.15349e-06 step 7200: timed with pme grid 36 36 56, coulomb cutoff 1.442: 106.7 M-cycles step 7400: timed with pme grid 36 36 60, coulomb cutoff 1.371: 99.4 M-cycles step 7600: timed with pme grid 40 40 60, coulomb cutoff 1.346: 117.0 M-cycles step 7800: timed with pme grid 40 40 64, coulomb cutoff 1.262: 100.3 M-cycles step 8000: timed with pme grid 40 40 72, coulomb cutoff 1.234: 118.7 M-cycles DD load balancing is limited by minimum cell size in dimension Y DD step 7999 vol min/aver 0.287! load imb.: force 9.7% pme mesh/force 1.653 Step Time 8000 16.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39008e+03 2.43438e+04 1.80663e+04 1.90656e+02 3.47384e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65129e+04 -2.40621e+03 -2.59725e+05 9.29923e+02 -1.44223e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53855e+04 -8.88379e+04 -8.84745e+04 2.96455e+02 1.59892e+01 Constr. rmsd 3.17773e-06 step 8200: timed with pme grid 42 42 72, coulomb cutoff 1.200: 114.5 M-cycles step 8400: timed with pme grid 36 36 56, coulomb cutoff 1.442: 115.0 M-cycles step 8600: timed with pme grid 36 36 60, coulomb cutoff 1.371: 98.4 M-cycles step 8800: timed with pme grid 40 40 60, coulomb cutoff 1.346: 93.9 M-cycles step 9000: timed with pme grid 40 40 64, coulomb cutoff 1.262: 112.1 M-cycles DD load balancing is limited by minimum cell size in dimension Y DD step 8999 vol min/aver 0.298! load imb.: force 14.7% pme mesh/force 1.549 Step Time 9000 18.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48492e+03 2.50636e+04 1.75844e+04 1.63159e+02 3.38270e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62933e+04 -2.33848e+03 -2.58762e+05 8.29810e+02 -1.43299e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46731e+04 -8.86254e+04 -8.83872e+04 2.92642e+02 -3.49264e+02 Constr. rmsd 2.97213e-06 step 9200: timed with pme grid 40 40 72, coulomb cutoff 1.234: 104.4 M-cycles step 9400: timed with pme grid 42 42 72, coulomb cutoff 1.200: 122.0 M-cycles step 9600: timed with pme grid 36 36 60, coulomb cutoff 1.371: 109.2 M-cycles step 9800: timed with pme grid 40 40 60, coulomb cutoff 1.346: 98.6 M-cycles step 10000: timed with pme grid 40 40 64, coulomb cutoff 1.262: 111.5 M-cycles DD load balancing is limited by minimum cell size in dimension Y DD step 9999 vol min/aver 0.296! load imb.: force 9.9% pme mesh/force 1.473 Step Time 10000 20.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50145e+03 2.45347e+04 1.76693e+04 2.13918e+02 3.24326e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66072e+04 -1.41776e+03 -2.60236e+05 8.06919e+02 -1.44077e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50818e+04 -8.89953e+04 -8.83068e+04 2.94829e+02 6.67878e+01 Constr. rmsd 2.98299e-06 step 10200: timed with pme grid 40 40 72, coulomb cutoff 1.234: 102.1 M-cycles optimal pme grid 40 40 60, coulomb cutoff 1.346 DD load balancing is limited by minimum cell size in dimension Y DD step 10999 vol min/aver 0.292! load imb.: force 9.5% pme mesh/force 1.167 Step Time 11000 22.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32921e+03 2.40218e+04 1.78811e+04 1.77449e+02 3.37646e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65395e+04 -2.46866e+03 -2.59127e+05 6.06831e+02 -1.44664e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56211e+04 -8.90426e+04 -8.82018e+04 2.97716e+02 5.05138e+00 Constr. rmsd 3.05105e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11999 vol min/aver 0.295! load imb.: force 10.2% pme mesh/force 1.319 Step Time 12000 24.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45551e+03 2.43124e+04 1.78496e+04 1.90357e+02 3.45030e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64823e+04 -2.31812e+03 -2.58967e+05 6.21323e+02 -1.43924e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49396e+04 -8.89839e+04 -8.80946e+04 2.94068e+02 1.47245e+02 Constr. rmsd 2.95418e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12999 vol min/aver 0.304! load imb.: force 8.2% pme mesh/force 1.273 Step Time 13000 26.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49337e+03 2.41598e+04 1.78356e+04 1.43086e+02 3.39639e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66508e+04 -2.28175e+03 -2.59684e+05 6.09732e+02 -1.44677e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54685e+04 -8.92085e+04 -8.81518e+04 2.96899e+02 -4.99655e+02 Constr. rmsd 3.04208e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13999 vol min/aver 0.304! load imb.: force 9.0% pme mesh/force 1.214 Step Time 14000 28.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53610e+03 2.44285e+04 1.77681e+04 1.51689e+02 3.36478e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.68113e+04 -2.73364e+03 -2.58850e+05 6.12189e+02 -1.43911e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49973e+04 -8.89136e+04 -8.79837e+04 2.94377e+02 -3.18009e+02 Constr. rmsd 3.01902e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14999 vol min/aver 0.295! load imb.: force 10.7% pme mesh/force 1.351 Step Time 15000 30.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48434e+03 2.41456e+04 1.78363e+04 2.04212e+02 3.40410e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65374e+04 -1.93031e+03 -2.59250e+05 6.11753e+02 -1.43957e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52564e+04 -8.87007e+04 -8.80356e+04 2.95764e+02 -2.29442e+02 Constr. rmsd 3.00356e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15999 vol min/aver 0.293! load imb.: force 8.6% pme mesh/force 1.176 Step Time 16000 32.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44217e+03 2.43990e+04 1.77714e+04 2.07979e+02 3.32669e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63468e+04 -1.66488e+03 -2.59822e+05 6.22403e+02 -1.44370e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54573e+04 -8.89129e+04 -8.80395e+04 2.96840e+02 2.30335e+02 Constr. rmsd 3.12340e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16999 vol min/aver 0.276! load imb.: force 12.9% pme mesh/force 1.226 Step Time 17000 34.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60646e+03 2.40380e+04 1.77076e+04 1.98472e+02 3.53111e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66322e+04 -2.15833e+03 -2.59971e+05 6.25193e+02 -1.44790e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45854e+04 -9.02046e+04 -8.79602e+04 2.92172e+02 -1.14875e+01 Constr. rmsd 2.91881e-06 DD step 17999 vol min/aver 0.288 load imb.: force 8.8% pme mesh/force 1.171 Step Time 18000 36.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50128e+03 2.43957e+04 1.78253e+04 2.01123e+02 3.43231e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64499e+04 -2.01181e+03 -2.59118e+05 6.28183e+02 -1.43696e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50423e+04 -8.86533e+04 -8.80255e+04 2.94618e+02 -1.21229e+02 Constr. rmsd 2.82020e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18999 vol min/aver 0.284! load imb.: force 8.1% pme mesh/force 1.162 Step Time 19000 38.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50247e+03 2.42747e+04 1.78309e+04 2.23014e+02 3.40810e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66511e+04 -2.23733e+03 -2.59046e+05 6.38500e+02 -1.43754e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55456e+04 -8.82087e+04 -8.79180e+04 2.97312e+02 2.10299e+02 Constr. rmsd 3.03263e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19999 vol min/aver 0.301! load imb.: force 9.0% pme mesh/force 1.146 Step Time 20000 40.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49451e+03 2.46178e+04 1.77214e+04 2.17718e+02 3.38876e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63215e+04 -1.97152e+03 -2.59059e+05 6.23310e+02 -1.43646e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55946e+04 -8.80510e+04 -8.78636e+04 2.97574e+02 2.67972e+02 Constr. rmsd 2.96838e-06 DD step 20999 vol min/aver 0.302 load imb.: force 27.6% pme mesh/force 1.034 Step Time 21000 42.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.78572e+03 2.43946e+04 1.76525e+04 1.77032e+02 3.48935e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65413e+04 -2.12884e+03 -2.59056e+05 6.31673e+02 -1.43513e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58218e+04 -8.76907e+04 -8.77474e+04 2.98790e+02 6.88755e+01 Constr. rmsd 3.07850e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21999 vol min/aver 0.300! load imb.: force 12.7% pme mesh/force 1.161 Step Time 22000 44.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53027e+03 2.41004e+04 1.77554e+04 1.81665e+02 3.39683e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.68148e+04 -1.92017e+03 -2.60168e+05 6.03301e+02 -1.44706e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52522e+04 -8.94533e+04 -8.77080e+04 2.95742e+02 3.22605e+02 Constr. rmsd 2.93670e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22999 vol min/aver 0.309! load imb.: force 11.4% pme mesh/force 1.183 Step Time 23000 46.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47937e+03 2.48416e+04 1.79118e+04 1.66272e+02 3.34074e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65735e+04 -2.03654e+03 -2.59141e+05 6.39168e+02 -1.43225e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57463e+04 -8.74786e+04 -8.76093e+04 2.98386e+02 6.97088e+01 Constr. rmsd 3.09498e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23999 vol min/aver 0.299! load imb.: force 10.2% pme mesh/force 1.182 Step Time 24000 48.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43088e+03 2.42471e+04 1.77703e+04 1.77839e+02 3.33189e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65625e+04 -2.37606e+03 -2.58623e+05 6.25068e+02 -1.43853e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56436e+04 -8.82095e+04 -8.76201e+04 2.97836e+02 -4.89661e+02 Constr. rmsd 3.09681e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24999 vol min/aver 0.300! load imb.: force 10.9% pme mesh/force 1.204 Step Time 25000 50.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52573e+03 2.43868e+04 1.78742e+04 1.53930e+02 3.32565e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66153e+04 -2.62109e+03 -2.58274e+05 5.96497e+02 -1.43417e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54463e+04 -8.79705e+04 -8.76111e+04 2.96781e+02 7.50428e+01 Constr. rmsd 3.09275e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25999 vol min/aver 0.295! load imb.: force 9.3% pme mesh/force 1.165 Step Time 26000 52.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47076e+03 2.43774e+04 1.77108e+04 1.75395e+02 3.22693e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64904e+04 -1.32372e+03 -2.60124e+05 6.16229e+02 -1.44379e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49195e+04 -8.94600e+04 -8.76867e+04 2.93961e+02 -7.00479e+01 Constr. rmsd 3.09401e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26999 vol min/aver 0.300! load imb.: force 11.6% pme mesh/force 1.235 Step Time 27000 54.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49828e+03 2.42264e+04 1.77910e+04 1.72030e+02 3.41482e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66807e+04 -2.28098e+03 -2.59185e+05 6.13636e+02 -1.44070e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56650e+04 -8.84045e+04 -8.76120e+04 2.97951e+02 2.34412e+02 Constr. rmsd 2.93828e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27999 vol min/aver 0.297! load imb.: force 9.7% pme mesh/force 1.226 Step Time 28000 56.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54725e+03 2.43909e+04 1.79332e+04 1.83669e+02 3.51106e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66522e+04 -2.21839e+03 -2.59144e+05 6.32762e+02 -1.43511e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55787e+04 -8.79324e+04 -8.74275e+04 2.97489e+02 1.78517e+02 Constr. rmsd 2.84174e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28999 vol min/aver 0.288! load imb.: force 11.4% pme mesh/force 1.192 Step Time 29000 58.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56032e+03 2.48798e+04 1.79171e+04 1.50171e+02 3.37453e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62152e+04 -2.44683e+03 -2.58624e+05 6.25042e+02 -1.43349e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54160e+04 -8.79328e+04 -8.74384e+04 2.96618e+02 -2.85999e+02 Constr. rmsd 2.96318e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29999 vol min/aver 0.286! load imb.: force 9.6% pme mesh/force 1.199 Step Time 30000 60.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44143e+03 2.44212e+04 1.79687e+04 1.84154e+02 3.43288e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65229e+04 -2.04252e+03 -2.59518e+05 6.10759e+02 -1.43978e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49703e+04 -8.90079e+04 -8.72702e+04 2.94233e+02 2.85118e+02 Constr. rmsd 3.03067e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30999 vol min/aver 0.309! load imb.: force 9.1% pme mesh/force 1.183 Step Time 31000 62.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55005e+03 2.43358e+04 1.78848e+04 1.81974e+02 3.46923e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66197e+04 -2.75980e+03 -2.58743e+05 6.52867e+02 -1.43808e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51265e+04 -8.86815e+04 -8.73212e+04 2.95069e+02 -4.55970e+02 Constr. rmsd 2.95426e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31999 vol min/aver 0.296! load imb.: force 10.2% pme mesh/force 1.214 Step Time 32000 64.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46965e+03 2.44624e+04 1.79320e+04 2.14764e+02 3.41184e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65236e+04 -2.31993e+03 -2.58776e+05 6.36720e+02 -1.43445e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52560e+04 -8.81893e+04 -8.72856e+04 2.95762e+02 -3.34863e+02 Constr. rmsd 3.09007e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32999 vol min/aver 0.291! load imb.: force 9.3% pme mesh/force 1.175 Step Time 33000 66.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57564e+03 2.46319e+04 1.78484e+04 1.90018e+02 3.37561e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65203e+04 -2.46047e+03 -2.58699e+05 6.58781e+02 -1.43359e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54135e+04 -8.79456e+04 -8.72067e+04 2.96605e+02 -7.71920e+00 Constr. rmsd 2.99126e-06 DD step 33999 vol min/aver 0.294 load imb.: force 8.8% pme mesh/force 1.202 Step Time 34000 68.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55580e+03 2.43950e+04 1.79014e+04 2.02497e+02 3.44219e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63850e+04 -2.02076e+03 -2.58693e+05 6.42116e+02 -1.43190e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55022e+04 -8.76874e+04 -8.71940e+04 2.97080e+02 -2.08660e+02 Constr. rmsd 3.10210e-06 DD step 34999 vol min/aver 0.297 load imb.: force 10.2% pme mesh/force 1.130 Step Time 35000 70.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42341e+03 2.45434e+04 1.78617e+04 2.12742e+02 3.44907e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64438e+04 -1.88759e+03 -2.59079e+05 6.00427e+02 -1.43432e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51048e+04 -8.83270e+04 -8.71240e+04 2.94953e+02 6.06695e+02 Constr. rmsd 2.93070e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35999 vol min/aver 0.318! load imb.: force 11.5% pme mesh/force 1.217 Step Time 36000 72.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42708e+03 2.44488e+04 1.77450e+04 1.77697e+02 3.38612e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63722e+04 -2.11475e+03 -2.59434e+05 6.24069e+02 -1.44368e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58020e+04 -8.85658e+04 -8.71424e+04 2.98684e+02 1.74930e+01 Constr. rmsd 3.06280e-06 DD step 36999 vol min/aver 0.308 load imb.: force 9.6% pme mesh/force 1.179 Step Time 37000 74.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42161e+03 2.45347e+04 1.78521e+04 1.95006e+02 3.42809e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62361e+04 -1.84669e+03 -2.59228e+05 5.97328e+02 -1.43810e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60031e+04 -8.78069e+04 -8.71389e+04 2.99761e+02 8.20237e+01 Constr. rmsd 3.08244e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37999 vol min/aver 0.309! load imb.: force 10.3% pme mesh/force 1.157 Step Time 38000 76.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55842e+03 2.45245e+04 1.78184e+04 1.99058e+02 3.36900e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63680e+04 -2.29007e+03 -2.58571e+05 6.56236e+02 -1.43367e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55096e+04 -8.78576e+04 -8.70997e+04 2.97119e+02 -3.78360e+02 Constr. rmsd 3.07723e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38999 vol min/aver 0.309! load imb.: force 9.2% pme mesh/force 1.177 Step Time 39000 78.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53905e+03 2.46887e+04 1.80529e+04 1.94286e+02 3.47329e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62837e+04 -2.28010e+03 -2.58116e+05 6.00616e+02 -1.42563e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52036e+04 -8.73597e+04 -8.70367e+04 2.95481e+02 4.65907e+02 Constr. rmsd 2.91134e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39999 vol min/aver 0.331! load imb.: force 8.9% pme mesh/force 1.222 Step Time 40000 80.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54832e+03 2.45229e+04 1.77085e+04 1.90722e+02 3.32454e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63065e+04 -1.91582e+03 -2.59004e+05 6.22615e+02 -1.43696e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59670e+04 -8.77288e+04 -8.69590e+04 2.99568e+02 1.66449e+01 Constr. rmsd 2.86966e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40999 vol min/aver 0.302! load imb.: force 10.1% pme mesh/force 1.148 Step Time 41000 82.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56415e+03 2.46223e+04 1.77551e+04 1.64961e+02 3.34339e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62083e+04 -2.75534e+03 -2.57593e+05 6.18655e+02 -1.43071e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58758e+04 -8.71955e+04 -8.70618e+04 2.99079e+02 -2.37679e+02 Constr. rmsd 2.99522e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41999 vol min/aver 0.291! load imb.: force 9.8% pme mesh/force 1.171 Step Time 42000 84.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39977e+03 2.44616e+04 1.79888e+04 1.88142e+02 3.42132e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64120e+04 -1.12099e+03 -2.59908e+05 6.34883e+02 -1.43522e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49867e+04 -8.85353e+04 -8.70854e+04 2.94321e+02 -4.31583e+02 Constr. rmsd 3.06152e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42999 vol min/aver 0.299! load imb.: force 8.9% pme mesh/force 1.147 Step Time 43000 86.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53297e+03 2.40913e+04 1.81055e+04 2.09680e+02 3.39918e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62698e+04 -1.89367e+03 -2.59653e+05 6.49191e+02 -1.44289e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49006e+04 -8.93888e+04 -8.69721e+04 2.93860e+02 -1.25378e+02 Constr. rmsd 2.87140e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43999 vol min/aver 0.283! load imb.: force 10.0% pme mesh/force 1.184 Step Time 44000 88.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39994e+03 2.45225e+04 1.79923e+04 2.09314e+02 3.44238e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62172e+04 -2.24197e+03 -2.58818e+05 6.38668e+02 -1.43638e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50534e+04 -8.85844e+04 -8.70851e+04 2.94677e+02 -1.13211e+02 Constr. rmsd 3.03634e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44999 vol min/aver 0.278! load imb.: force 9.6% pme mesh/force 1.236 Step Time 45000 90.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54305e+03 2.40415e+04 1.78284e+04 1.65785e+02 3.31942e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62722e+04 -1.89553e+03 -2.59619e+05 6.10412e+02 -1.44734e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47218e+04 -9.00117e+04 -8.70340e+04 2.92903e+02 -4.67633e+02 Constr. rmsd 2.98972e-06 DD step 45999 vol min/aver 0.278 load imb.: force 8.3% pme mesh/force 1.151 Step Time 46000 92.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35065e+03 2.40459e+04 1.79544e+04 1.65391e+02 3.43954e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62917e+04 -2.12936e+03 -2.59006e+05 6.28473e+02 -1.44259e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54933e+04 -8.87659e+04 -8.69932e+04 2.97032e+02 1.29313e+02 Constr. rmsd 3.06953e-06 DD step 46999 vol min/aver 0.289 load imb.: force 12.4% pme mesh/force 1.138 Step Time 47000 94.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32135e+03 2.44386e+04 1.81576e+04 2.01431e+02 3.48703e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60858e+04 -2.34710e+03 -2.58550e+05 6.47919e+02 -1.43557e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54272e+04 -8.81299e+04 -8.68921e+04 2.96678e+02 7.74241e+01 Constr. rmsd 3.03988e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47999 vol min/aver 0.301! load imb.: force 10.1% pme mesh/force 1.182 Step Time 48000 96.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59884e+03 2.44453e+04 1.78852e+04 2.12841e+02 3.37525e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60632e+04 -1.94968e+03 -2.59108e+05 6.14102e+02 -1.43863e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55971e+04 -8.82656e+04 -8.67845e+04 2.97587e+02 9.84570e+01 Constr. rmsd 3.02865e-06 DD step 48999 vol min/aver 0.300 load imb.: force 15.9% pme mesh/force 1.200 Step Time 49000 98.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37020e+03 2.42829e+04 1.79573e+04 2.00201e+02 3.40841e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61240e+04 -2.21268e+03 -2.57646e+05 6.12095e+02 -1.42904e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54555e+04 -8.74484e+04 -8.68271e+04 2.96830e+02 3.52563e+02 Constr. rmsd 3.16290e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 49999 vol min/aver 0.283! load imb.: force 11.4% pme mesh/force 1.191 Step Time 50000 100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53420e+03 2.42644e+04 1.81114e+04 1.60764e+02 3.37674e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63722e+04 -2.25462e+03 -2.58210e+05 6.09716e+02 -1.43036e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64003e+04 -8.66354e+04 -8.68796e+04 3.01887e+02 1.25379e+02 Constr. rmsd 3.01682e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 50999 vol min/aver 0.303! load imb.: force 9.7% pme mesh/force 1.134 Step Time 51000 102.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43618e+03 2.46845e+04 1.78446e+04 1.88015e+02 3.41569e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64343e+04 -1.87648e+03 -2.59270e+05 5.94274e+02 -1.43549e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49053e+04 -8.86438e+04 -8.67025e+04 2.93885e+02 -1.51601e+01 Constr. rmsd 2.94012e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 51999 vol min/aver 0.303! load imb.: force 16.1% pme mesh/force 1.163 Step Time 52000 104.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62616e+03 2.49772e+04 1.78973e+04 1.62627e+02 3.36999e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63870e+04 -3.14308e+03 -2.57596e+05 6.66329e+02 -1.42652e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55904e+04 -8.70618e+04 -8.67187e+04 2.97552e+02 -7.78630e+02 Constr. rmsd 2.96708e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 52999 vol min/aver 0.302! load imb.: force 9.0% pme mesh/force 1.206 Step Time 53000 106.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.74693e+03 2.43664e+04 1.77104e+04 1.74205e+02 3.34821e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64513e+04 -2.14680e+03 -2.58476e+05 6.75975e+02 -1.43149e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52601e+04 -8.78889e+04 -8.68028e+04 2.95784e+02 -4.60620e+02 Constr. rmsd 3.01926e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 53999 vol min/aver 0.293! load imb.: force 10.8% pme mesh/force 1.255 Step Time 54000 108.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61132e+03 2.46017e+04 1.77485e+04 1.50644e+02 3.32695e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63949e+04 -1.78724e+03 -2.59506e+05 6.78973e+02 -1.43781e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56957e+04 -8.80849e+04 -8.66889e+04 2.98115e+02 -8.39961e+01 Constr. rmsd 2.83590e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 54999 vol min/aver 0.289! load imb.: force 7.0% pme mesh/force 1.199 Step Time 55000 110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49167e+03 2.42557e+04 1.78777e+04 1.66970e+02 3.45597e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65827e+04 -2.51161e+03 -2.58966e+05 6.52518e+02 -1.43995e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49881e+04 -8.90067e+04 -8.66526e+04 2.94328e+02 1.31914e+02 Constr. rmsd 3.11695e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 55999 vol min/aver 0.294! load imb.: force 9.4% pme mesh/force 1.244 Step Time 56000 112.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35951e+03 2.41604e+04 1.80053e+04 1.89626e+02 3.38412e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64628e+04 -2.22228e+03 -2.58857e+05 6.10918e+02 -1.43907e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56254e+04 -8.82813e+04 -8.65749e+04 2.97739e+02 -3.82219e+02 Constr. rmsd 3.02109e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 56999 vol min/aver 0.297! load imb.: force 9.0% pme mesh/force 1.186 Step Time 57000 114.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51649e+03 2.45878e+04 1.78314e+04 2.29233e+02 3.42262e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65064e+04 -1.57455e+03 -2.59053e+05 6.86894e+02 -1.42847e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54611e+04 -8.73856e+04 -8.63697e+04 2.96859e+02 1.47661e+02 Constr. rmsd 2.98670e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 57999 vol min/aver 0.299! load imb.: force 14.9% pme mesh/force 1.165 Step Time 58000 116.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69621e+03 2.44110e+04 1.79762e+04 1.96343e+02 3.40719e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66476e+04 -2.20309e+03 -2.58855e+05 6.70896e+02 -1.43053e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57329e+04 -8.73198e+04 -8.64326e+04 2.98315e+02 -2.38576e+02 Constr. rmsd 2.96635e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 58999 vol min/aver 0.316! load imb.: force 12.6% pme mesh/force 1.186 Step Time 59000 118.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57428e+03 2.44773e+04 1.78847e+04 1.72260e+02 3.35111e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66572e+04 -2.20913e+03 -2.58874e+05 6.05522e+02 -1.43360e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56245e+04 -8.77358e+04 -8.64415e+04 2.97734e+02 -1.03332e+02 Constr. rmsd 3.11281e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 59999 vol min/aver 0.309! load imb.: force 8.1% pme mesh/force 1.220 Step Time 60000 120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57969e+03 2.44413e+04 1.79569e+04 1.98020e+02 3.37438e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66405e+04 -1.74137e+03 -2.59455e+05 5.95921e+02 -1.43410e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50087e+04 -8.84011e+04 -8.64734e+04 2.94438e+02 -2.04279e+02 Constr. rmsd 3.06793e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 60999 vol min/aver 0.306! load imb.: force 8.6% pme mesh/force 1.323 Step Time 61000 122.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51473e+03 2.45290e+04 1.77553e+04 1.86587e+02 3.33227e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64600e+04 -1.97434e+03 -2.58973e+05 6.21166e+02 -1.43549e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48927e+04 -8.86559e+04 -8.65820e+04 2.93817e+02 -1.85950e+02 Constr. rmsd 3.07859e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 61999 vol min/aver 0.306! load imb.: force 12.5% pme mesh/force 1.179 Step Time 62000 124.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47751e+03 2.44378e+04 1.77695e+04 1.82409e+02 3.35183e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65198e+04 -1.86013e+03 -2.59811e+05 6.28411e+02 -1.44303e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50129e+04 -8.92905e+04 -8.63202e+04 2.94461e+02 -1.49333e+02 Constr. rmsd 2.93271e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 62999 vol min/aver 0.287! load imb.: force 9.5% pme mesh/force 1.192 Step Time 63000 126.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55757e+03 2.43017e+04 1.78670e+04 1.98250e+02 3.28937e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63954e+04 -2.39395e+03 -2.58976e+05 6.14177e+02 -1.44146e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50687e+04 -8.90775e+04 -8.62666e+04 2.94760e+02 -5.75972e+02 Constr. rmsd 2.94839e-06 DD step 63999 vol min/aver 0.277 load imb.: force 10.0% pme mesh/force 1.127 Step Time 64000 128.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29753e+03 2.42032e+04 1.77998e+04 1.66064e+02 3.30027e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65708e+04 -2.28683e+03 -2.59282e+05 6.15817e+02 -1.44615e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46907e+04 -8.99247e+04 -8.63097e+04 2.92736e+02 -1.68183e+02 Constr. rmsd 2.87094e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 64999 vol min/aver 0.287! load imb.: force 10.8% pme mesh/force 1.740 Step Time 65000 130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33521e+03 2.40629e+04 1.76614e+04 1.74502e+02 3.38361e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66439e+04 -2.10457e+03 -2.59832e+05 6.10243e+02 -1.45065e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.40084e+04 -9.10561e+04 -8.62886e+04 2.89084e+02 1.18444e+02 Constr. rmsd 2.95370e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 65999 vol min/aver 0.296! load imb.: force 9.8% pme mesh/force 1.196 Step Time 66000 132.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40378e+03 2.44000e+04 1.78543e+04 1.90621e+02 3.28155e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61643e+04 -1.48358e+03 -2.59447e+05 6.31685e+02 -1.44004e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48757e+04 -8.91286e+04 -8.63112e+04 2.93726e+02 -2.70330e+02 Constr. rmsd 3.11252e-06 DD step 66999 vol min/aver 0.300 load imb.: force 8.0% pme mesh/force 1.303 Step Time 67000 134.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57067e+03 2.40762e+04 1.78092e+04 1.87013e+02 3.42995e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66848e+04 -2.03948e+03 -2.59732e+05 6.48101e+02 -1.44366e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45989e+04 -8.97668e+04 -8.61281e+04 2.92245e+02 -2.21826e+02 Constr. rmsd 2.88589e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 67999 vol min/aver 0.279! load imb.: force 9.5% pme mesh/force 1.178 Step Time 68000 136.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64245e+03 2.39961e+04 1.80487e+04 2.13242e+02 3.37155e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65413e+04 -1.74101e+03 -2.59648e+05 6.05286e+02 -1.43970e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54378e+04 -8.85325e+04 -8.61747e+04 2.96735e+02 -4.16937e+02 Constr. rmsd 3.04114e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 68999 vol min/aver 0.282! load imb.: force 11.5% pme mesh/force 1.244 Step Time 69000 138.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57023e+03 2.42324e+04 1.76949e+04 1.96994e+02 3.41133e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.68201e+04 -1.96424e+03 -2.59574e+05 6.40096e+02 -1.43972e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59453e+04 -8.80271e+04 -8.61075e+04 2.99452e+02 -3.49498e+01 Constr. rmsd 2.97144e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 69999 vol min/aver 0.286! load imb.: force 13.4% pme mesh/force 1.217 Step Time 70000 140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60141e+03 2.41402e+04 1.78702e+04 1.95298e+02 3.47360e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66712e+04 -2.08887e+03 -2.58596e+05 6.25501e+02 -1.43108e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53977e+04 -8.77098e+04 -8.60957e+04 2.96520e+02 4.54730e+02 Constr. rmsd 3.01576e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 70999 vol min/aver 0.283! load imb.: force 12.6% pme mesh/force 1.244 Step Time 71000 142.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42227e+03 2.41200e+04 1.79358e+04 2.01043e+02 3.49069e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.68408e+04 -1.72111e+03 -2.59838e+05 6.08448e+02 -1.43940e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56784e+04 -8.82615e+04 -8.60269e+04 2.98023e+02 1.49818e+02 Constr. rmsd 2.95721e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 71999 vol min/aver 0.291! load imb.: force 7.8% pme mesh/force 1.249 Step Time 72000 144.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58020e+03 2.43476e+04 1.78253e+04 1.45840e+02 3.54179e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66415e+04 -2.22326e+03 -2.58468e+05 6.38154e+02 -1.42971e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54836e+04 -8.74878e+04 -8.58866e+04 2.96980e+02 4.34233e+02 Constr. rmsd 2.93241e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 72999 vol min/aver 0.272! load imb.: force 11.4% pme mesh/force 1.206 Step Time 73000 146.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51665e+03 2.40629e+04 1.78632e+04 1.85433e+02 3.43717e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.68826e+04 -2.57888e+03 -2.58572e+05 6.21798e+02 -1.43581e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52004e+04 -8.83802e+04 -8.59295e+04 2.95465e+02 -2.32070e+02 Constr. rmsd 3.10026e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 73999 vol min/aver 0.295! load imb.: force 8.6% pme mesh/force 1.225 Step Time 74000 148.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55152e+03 2.41641e+04 1.77280e+04 2.04637e+02 3.44473e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.69096e+04 -1.57719e+03 -2.59859e+05 6.38309e+02 -1.43795e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52937e+04 -8.85012e+04 -8.59388e+04 2.95964e+02 -5.47984e+01 Constr. rmsd 2.98701e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 74999 vol min/aver 0.270! load imb.: force 8.5% pme mesh/force 1.220 Step Time 75000 150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40177e+03 2.40838e+04 1.78228e+04 2.01620e+02 3.44502e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66168e+04 -2.43720e+03 -2.59447e+05 6.10429e+02 -1.44702e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53730e+04 -8.93288e+04 -8.57730e+04 2.96388e+02 5.60024e+01 Constr. rmsd 2.94832e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 75999 vol min/aver 0.288! load imb.: force 12.1% pme mesh/force 1.220 Step Time 76000 152.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52530e+03 2.41577e+04 1.78410e+04 1.56174e+02 3.27352e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66014e+04 -2.60729e+03 -2.59071e+05 6.54755e+02 -1.44468e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58062e+04 -8.86622e+04 -8.57180e+04 2.98707e+02 -6.24603e+02 Constr. rmsd 3.15303e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 76999 vol min/aver 0.286! load imb.: force 8.1% pme mesh/force 1.186 Step Time 77000 154.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48575e+03 2.42557e+04 1.78238e+04 2.11726e+02 3.42768e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64753e+04 -1.82477e+03 -2.59829e+05 6.50658e+02 -1.44323e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50351e+04 -8.92877e+04 -8.55492e+04 2.94580e+02 4.23331e+02 Constr. rmsd 2.92460e-06 DD step 77999 vol min/aver 0.283 load imb.: force 10.0% pme mesh/force 1.226 Step Time 78000 156.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50580e+03 2.40678e+04 1.77002e+04 1.79348e+02 3.52273e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67779e+04 -1.28586e+03 -2.60561e+05 6.31249e+02 -1.44461e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60984e+04 -8.83630e+04 -8.57298e+04 3.00271e+02 7.52802e+02 Constr. rmsd 3.05566e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 78999 vol min/aver 0.282! load imb.: force 10.2% pme mesh/force 1.159 Step Time 79000 158.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59682e+03 2.41885e+04 1.78737e+04 1.61581e+02 3.40749e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65194e+04 -2.09143e+03 -2.59012e+05 5.99742e+02 -1.43756e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58424e+04 -8.79136e+04 -8.56439e+04 2.98901e+02 -1.12754e+02 Constr. rmsd 3.01635e-06 DD step 79999 vol min/aver 0.276 load imb.: force 10.7% pme mesh/force 1.187 Step Time 80000 160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64219e+03 2.43903e+04 1.77318e+04 1.45492e+02 3.50275e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67016e+04 -2.12068e+03 -2.58942e+05 6.29087e+02 -1.43320e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57449e+04 -8.75746e+04 -8.55532e+04 2.98379e+02 -1.99472e+02 Constr. rmsd 3.03077e-06 DD load balancing is limited by minimum cell size in dimension X Y DD step 80999 vol min/aver 0.277! load imb.: force 9.9% pme mesh/force 1.157 Step Time 81000 162.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46649e+03 2.43811e+04 1.78303e+04 2.00195e+02 3.40532e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66324e+04 -2.41647e+03 -2.58524e+05 6.11847e+02 -1.43413e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47351e+04 -8.86782e+04 -8.56312e+04 2.92973e+02 -3.26568e+02 Constr. rmsd 2.99831e-06 DD step 81999 vol min/aver 0.295 load imb.: force 9.2% pme mesh/force 1.188 Step Time 82000 164.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43958e+03 2.43732e+04 1.78920e+04 1.98288e+02 3.48813e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65812e+04 -2.18238e+03 -2.58804e+05 6.33065e+02 -1.43381e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56014e+04 -8.77799e+04 -8.54481e+04 2.97611e+02 1.83926e+02 Constr. rmsd 3.06241e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 82999 vol min/aver 0.299! load imb.: force 12.3% pme mesh/force 1.190 Step Time 83000 166.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66644e+03 2.48589e+04 1.78519e+04 1.83774e+02 3.46106e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64397e+04 -2.16851e+03 -2.58681e+05 6.81414e+02 -1.42707e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59320e+04 -8.67747e+04 -8.52841e+04 2.99380e+02 -1.18634e+02 Constr. rmsd 3.04709e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 83999 vol min/aver 0.308! load imb.: force 10.1% pme mesh/force 1.248 Step Time 84000 168.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44688e+03 2.44117e+04 1.78024e+04 1.84160e+02 3.43981e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66025e+04 -2.57495e+03 -2.58842e+05 6.18195e+02 -1.43911e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57836e+04 -8.81278e+04 -8.54072e+04 2.98586e+02 1.80838e+02 Constr. rmsd 3.06934e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 84999 vol min/aver 0.306! load imb.: force 10.0% pme mesh/force 1.172 Step Time 85000 170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46685e+03 2.46877e+04 1.77164e+04 1.35910e+02 3.42986e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66558e+04 -2.21792e+03 -2.58611e+05 6.42492e+02 -1.43094e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57831e+04 -8.73104e+04 -8.53816e+04 2.98583e+02 1.31190e+02 Constr. rmsd 3.00480e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 85999 vol min/aver 0.309! load imb.: force 6.7% pme mesh/force 1.199 Step Time 86000 172.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25781e+03 2.46332e+04 1.79070e+04 1.73123e+02 3.41473e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65925e+04 -2.14115e+03 -2.58729e+05 6.32148e+02 -1.43259e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59180e+04 -8.73414e+04 -8.52830e+04 2.99306e+02 2.39096e+02 Constr. rmsd 2.97267e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 86999 vol min/aver 0.296! load imb.: force 10.9% pme mesh/force 1.128 Step Time 87000 174.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32682e+03 2.45492e+04 1.79364e+04 1.88315e+02 3.50675e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66230e+04 -2.23167e+03 -2.59018e+05 6.14834e+02 -1.43504e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50231e+04 -8.84809e+04 -8.51654e+04 2.94515e+02 3.18283e+02 Constr. rmsd 3.03570e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 87999 vol min/aver 0.306! load imb.: force 10.9% pme mesh/force 1.190 Step Time 88000 176.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56257e+03 2.42511e+04 1.79497e+04 1.75260e+02 3.47906e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66626e+04 -2.41553e+03 -2.59219e+05 6.10448e+02 -1.43944e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51430e+04 -8.88007e+04 -8.51830e+04 2.95157e+02 -5.58451e+02 Constr. rmsd 3.06862e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 88999 vol min/aver 0.276! load imb.: force 10.8% pme mesh/force 1.266 Step Time 89000 178.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41822e+03 2.43781e+04 1.77802e+04 1.75445e+02 3.38909e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65491e+04 -1.95471e+03 -2.59326e+05 6.31518e+02 -1.43959e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53591e+04 -8.85996e+04 -8.52529e+04 2.96314e+02 2.26333e+02 Constr. rmsd 2.90436e-06 DD step 89999 vol min/aver 0.283 load imb.: force 10.2% pme mesh/force 1.142 Step Time 90000 180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54465e+03 2.40062e+04 1.77330e+04 1.66498e+02 3.40702e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.68080e+04 -2.35417e+03 -2.59325e+05 6.14049e+02 -1.44400e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49177e+04 -8.94824e+04 -8.52214e+04 2.93951e+02 1.09969e+02 Constr. rmsd 2.88598e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 90999 vol min/aver 0.293! load imb.: force 8.1% pme mesh/force 1.206 Step Time 91000 182.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59162e+03 2.47103e+04 1.78428e+04 1.89815e+02 3.32858e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64424e+04 -2.49958e+03 -2.59206e+05 6.38825e+02 -1.43961e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51603e+04 -8.88009e+04 -8.51696e+04 2.95250e+02 -5.47195e+02 Constr. rmsd 2.95874e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 91999 vol min/aver 0.285! load imb.: force 12.2% pme mesh/force 1.215 Step Time 92000 184.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51435e+03 2.42351e+04 1.80274e+04 1.62339e+02 3.56763e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63929e+04 -2.27480e+03 -2.59314e+05 6.35075e+02 -1.44054e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50613e+04 -8.89925e+04 -8.50924e+04 2.94720e+02 -6.86769e+01 Constr. rmsd 3.20803e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 92999 vol min/aver 0.282! load imb.: force 9.3% pme mesh/force 1.127 Step Time 93000 186.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62223e+03 2.42921e+04 1.78077e+04 1.70537e+02 3.35800e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64662e+04 -2.54430e+03 -2.59067e+05 6.38729e+02 -1.44256e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51057e+04 -8.91504e+04 -8.50349e+04 2.94957e+02 -2.70785e+02 Constr. rmsd 3.04474e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 93999 vol min/aver 0.286! load imb.: force 9.5% pme mesh/force 1.184 Step Time 94000 188.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46305e+03 2.40761e+04 1.77561e+04 2.28698e+02 3.49460e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65640e+04 -1.78360e+03 -2.59175e+05 6.51495e+02 -1.43725e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55535e+04 -8.81712e+04 -8.50911e+04 2.97354e+02 1.81251e+01 Constr. rmsd 2.86346e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 94999 vol min/aver 0.292! load imb.: force 8.0% pme mesh/force 1.421 Step Time 95000 190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47738e+03 2.43007e+04 1.77322e+04 2.04831e+02 3.35712e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65852e+04 -1.84874e+03 -2.59497e+05 6.42923e+02 -1.44045e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60184e+04 -8.80270e+04 -8.49587e+04 2.99843e+02 -1.48390e+02 Constr. rmsd 2.94932e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 95999 vol min/aver 0.296! load imb.: force 9.6% pme mesh/force 1.213 Step Time 96000 192.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42955e+03 2.42271e+04 1.79356e+04 1.74417e+02 3.54936e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65433e+04 -1.85514e+03 -2.59369e+05 5.84585e+02 -1.43780e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49024e+04 -8.88780e+04 -8.49422e+04 2.93869e+02 1.58445e+02 Constr. rmsd 2.89157e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 96999 vol min/aver 0.286! load imb.: force 9.0% pme mesh/force 1.207 Step Time 97000 194.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61657e+03 2.40098e+04 1.76811e+04 1.68528e+02 3.41283e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66459e+04 -2.38780e+03 -2.59738e+05 6.20935e+02 -1.44970e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55422e+04 -8.94280e+04 -8.49244e+04 2.97294e+02 -4.16302e+02 Constr. rmsd 2.91509e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 97999 vol min/aver 0.271! load imb.: force 10.8% pme mesh/force 1.223 Step Time 98000 196.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53847e+03 2.40463e+04 1.75727e+04 1.51051e+02 3.45565e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66538e+04 -2.17088e+03 -2.59995e+05 6.02014e+02 -1.45146e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52284e+04 -8.99173e+04 -8.47576e+04 2.95614e+02 -1.84966e+02 Constr. rmsd 2.87342e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 98999 vol min/aver 0.304! load imb.: force 10.9% pme mesh/force 1.191 Step Time 99000 198.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55281e+03 2.41624e+04 1.77585e+04 1.78113e+02 3.40912e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66599e+04 -2.19805e+03 -2.59978e+05 5.89988e+02 -1.44866e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54942e+04 -8.93713e+04 -8.47393e+04 2.97037e+02 -1.23270e+02 Constr. rmsd 3.05510e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 99999 vol min/aver 0.299! load imb.: force 10.3% pme mesh/force 1.192 Step Time 100000 200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57208e+03 2.42692e+04 1.77120e+04 1.83928e+02 3.36761e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65985e+04 -2.83044e+03 -2.58428e+05 6.02855e+02 -1.43952e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51281e+04 -8.88240e+04 -8.46823e+04 2.95077e+02 -1.97058e+02 Constr. rmsd 2.97493e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 100999 vol min/aver 0.289! load imb.: force 9.8% pme mesh/force 1.125 Step Time 101000 202.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49893e+03 2.45893e+04 1.78484e+04 1.86138e+02 3.40344e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63888e+04 -2.27239e+03 -2.59130e+05 6.29965e+02 -1.43857e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58423e+04 -8.80152e+04 -8.47548e+04 2.98900e+02 2.09539e+02 Constr. rmsd 3.09387e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 101999 vol min/aver 0.276! load imb.: force 8.0% pme mesh/force 1.184 Step Time 102000 204.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22525e+03 2.43671e+04 1.78838e+04 1.96253e+02 3.35427e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65407e+04 -2.39505e+03 -2.58359e+05 6.67129e+02 -1.43519e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59402e+04 -8.75791e+04 -8.47230e+04 2.99424e+02 2.04018e+02 Constr. rmsd 3.21886e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 102999 vol min/aver 0.278! load imb.: force 8.9% pme mesh/force 1.162 Step Time 103000 206.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52743e+03 2.46670e+04 1.77249e+04 1.98097e+02 3.33070e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64497e+04 -1.96422e+03 -2.58689e+05 6.26046e+02 -1.43129e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56618e+04 -8.74676e+04 -8.46700e+04 2.97934e+02 -9.63996e+01 Constr. rmsd 2.97935e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 103999 vol min/aver 0.275! load imb.: force 8.1% pme mesh/force 1.135 Step Time 104000 208.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50663e+03 2.39341e+04 1.78346e+04 2.07424e+02 3.45159e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.69208e+04 -2.33966e+03 -2.58930e+05 6.31592e+02 -1.43783e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57703e+04 -8.80128e+04 -8.45914e+04 2.98514e+02 1.67953e+02 Constr. rmsd 2.94555e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 104999 vol min/aver 0.296! load imb.: force 11.9% pme mesh/force 1.226 Step Time 105000 210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61972e+03 2.45614e+04 1.77872e+04 1.96237e+02 3.32327e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63656e+04 -2.02815e+03 -2.58779e+05 5.93290e+02 -1.43361e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55881e+04 -8.77725e+04 -8.44884e+04 2.97539e+02 -3.24192e+02 Constr. rmsd 2.92732e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 105999 vol min/aver 0.286! load imb.: force 9.3% pme mesh/force 1.166 Step Time 106000 212.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46138e+03 2.43055e+04 1.79741e+04 2.01690e+02 3.34681e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60949e+04 -2.96271e+03 -2.57841e+05 6.51536e+02 -1.43768e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61434e+04 -8.76242e+04 -8.44235e+04 3.00512e+02 -2.50422e+02 Constr. rmsd 2.95762e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 106999 vol min/aver 0.290! load imb.: force 9.6% pme mesh/force 1.157 Step Time 107000 214.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55228e+03 2.42314e+04 1.77731e+04 1.74392e+02 3.42224e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63590e+04 -1.98849e+03 -2.59460e+05 6.62759e+02 -1.44273e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52962e+04 -8.89772e+04 -8.44626e+04 2.95977e+02 4.49076e+02 Constr. rmsd 2.95592e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 107999 vol min/aver 0.306! load imb.: force 8.9% pme mesh/force 1.199 Step Time 108000 216.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52964e+03 2.45496e+04 1.76950e+04 1.86636e+02 3.21727e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63068e+04 -2.06267e+03 -2.58946e+05 6.46919e+02 -1.43877e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44307e+04 -8.94462e+04 -8.45677e+04 2.91344e+02 -4.09734e+02 Constr. rmsd 2.96565e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 108999 vol min/aver 0.301! load imb.: force 9.2% pme mesh/force 1.196 Step Time 109000 218.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31700e+03 2.44203e+04 1.77891e+04 2.01681e+02 3.34103e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63574e+04 -1.77173e+03 -2.60064e+05 6.61338e+02 -1.44748e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50933e+04 -8.96543e+04 -8.44794e+04 2.94891e+02 -1.19404e+01 Constr. rmsd 2.98575e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 109999 vol min/aver 0.295! load imb.: force 12.3% pme mesh/force 1.195 Step Time 110000 220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54758e+03 2.41696e+04 1.77587e+04 1.78878e+02 3.30977e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63615e+04 -2.16246e+03 -2.60138e+05 6.30817e+02 -1.45343e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51458e+04 -9.01976e+04 -8.44337e+04 2.95172e+02 -1.59943e+02 Constr. rmsd 2.89206e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 110999 vol min/aver 0.297! load imb.: force 9.0% pme mesh/force 1.220 Step Time 111000 222.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33807e+03 2.42584e+04 1.77423e+04 1.90040e+02 3.45330e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65339e+04 -1.57927e+03 -2.60422e+05 6.38610e+02 -1.44846e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48410e+04 -9.00052e+04 -8.43053e+04 2.93541e+02 5.33966e+02 Constr. rmsd 2.90406e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 111999 vol min/aver 0.311! load imb.: force 9.2% pme mesh/force 1.181 Step Time 112000 224.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54427e+03 2.44461e+04 1.78391e+04 1.74525e+02 3.42807e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63988e+04 -2.86668e+03 -2.58372e+05 6.62173e+02 -1.43745e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49307e+04 -8.88147e+04 -8.42595e+04 2.94021e+02 -3.21324e+02 Constr. rmsd 2.84354e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 112999 vol min/aver 0.318! load imb.: force 10.1% pme mesh/force 1.132 Step Time 113000 226.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42092e+03 2.44344e+04 1.78621e+04 2.22457e+02 3.33647e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65261e+04 -2.90685e+03 -2.58456e+05 6.32545e+02 -1.43928e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51805e+04 -8.87476e+04 -8.42599e+04 2.95358e+02 3.96443e+02 Constr. rmsd 2.99830e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 113999 vol min/aver 0.288! load imb.: force 12.5% pme mesh/force 1.190 Step Time 114000 228.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40092e+03 2.43470e+04 1.76352e+04 2.02639e+02 3.40915e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65366e+04 -2.43090e+03 -2.59190e+05 6.27425e+02 -1.44462e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53098e+04 -8.91526e+04 -8.42001e+04 2.96050e+02 3.54642e+02 Constr. rmsd 2.86486e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 114999 vol min/aver 0.296! load imb.: force 10.4% pme mesh/force 1.214 Step Time 115000 230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39786e+03 2.43763e+04 1.76919e+04 1.59566e+02 3.46041e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63926e+04 -2.60354e+03 -2.58836e+05 6.21623e+02 -1.44339e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47874e+04 -8.95518e+04 -8.41865e+04 2.93254e+02 -2.12094e+02 Constr. rmsd 3.02498e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 115999 vol min/aver 0.298! load imb.: force 11.8% pme mesh/force 1.175 Step Time 116000 232.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38357e+03 2.41515e+04 1.77208e+04 2.06338e+02 3.40022e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64172e+04 -1.81798e+03 -2.59486e+05 6.42515e+02 -1.44382e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53033e+04 -8.90787e+04 -8.41337e+04 2.96015e+02 5.64054e+01 Constr. rmsd 2.87138e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 116999 vol min/aver 0.302! load imb.: force 13.9% pme mesh/force 1.169 Step Time 117000 234.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37385e+03 2.41605e+04 1.77599e+04 1.59207e+02 3.45077e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65103e+04 -2.51518e+03 -2.58876e+05 6.45816e+02 -1.44331e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54898e+04 -8.88415e+04 -8.42144e+04 2.97013e+02 -4.93560e+00 Constr. rmsd 3.00746e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 117999 vol min/aver 0.308! load imb.: force 10.9% pme mesh/force 1.162 Step Time 118000 236.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39022e+03 2.42897e+04 1.78940e+04 1.73719e+02 3.39727e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63235e+04 -2.03890e+03 -2.59342e+05 6.17536e+02 -1.44295e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57315e+04 -8.85638e+04 -8.42371e+04 2.98307e+02 -2.14781e+01 Constr. rmsd 3.10655e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 118999 vol min/aver 0.313! load imb.: force 8.3% pme mesh/force 1.145 Step Time 119000 238.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64572e+03 2.40252e+04 1.78000e+04 1.96201e+02 3.43773e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66763e+04 -2.07617e+03 -2.58807e+05 6.48094e+02 -1.43454e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52055e+04 -8.82488e+04 -8.41341e+04 2.95492e+02 1.86208e+02 Constr. rmsd 3.30401e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 119999 vol min/aver 0.310! load imb.: force 24.2% pme mesh/force 1.021 Step Time 120000 240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43991e+03 2.43722e+04 1.77285e+04 1.94512e+02 3.43688e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64354e+04 -2.46072e+03 -2.58232e+05 6.30276e+02 -1.43455e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54184e+04 -8.80362e+04 -8.40681e+04 2.96631e+02 3.33582e+02 Constr. rmsd 3.08943e-06 DD step 120999 vol min/aver 0.286 load imb.: force 9.7% pme mesh/force 1.126 Step Time 121000 242.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48079e+03 2.42726e+04 1.79032e+04 1.80778e+02 3.33123e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62572e+04 -2.25765e+03 -2.58624e+05 6.27373e+02 -1.43828e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50619e+04 -8.87665e+04 -8.39196e+04 2.94723e+02 5.65254e+01 Constr. rmsd 3.04623e-06 DD step 121999 vol min/aver 0.295 load imb.: force 29.4% pme mesh/force 1.027 Step Time 122000 244.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50015e+03 2.46799e+04 1.76911e+04 2.01356e+02 3.40785e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62490e+04 -2.19146e+03 -2.58944e+05 5.80793e+02 -1.43826e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52616e+04 -8.85639e+04 -8.37176e+04 2.95792e+02 5.61392e+02 Constr. rmsd 3.07269e-06 DD step 122999 vol min/aver 0.292 load imb.: force 11.3% pme mesh/force 1.156 Step Time 123000 246.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32481e+03 2.45551e+04 1.76610e+04 1.76336e+02 3.38344e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65418e+04 -1.67204e+03 -2.60077e+05 6.29936e+02 -1.44476e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52862e+04 -8.91898e+04 -8.37962e+04 2.95924e+02 5.64909e+02 Constr. rmsd 2.91367e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 123999 vol min/aver 0.288! load imb.: force 9.7% pme mesh/force 1.134 Step Time 124000 248.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53851e+03 2.41181e+04 1.77948e+04 1.52222e+02 3.37752e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65256e+04 -2.38883e+03 -2.58947e+05 6.15466e+02 -1.44213e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56948e+04 -8.85185e+04 -8.38123e+04 2.98111e+02 -3.22228e+02 Constr. rmsd 3.13693e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 124999 vol min/aver 0.285! load imb.: force 11.1% pme mesh/force 1.158 Step Time 125000 250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57968e+03 2.46041e+04 1.78612e+04 2.16076e+02 3.40211e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63194e+04 -2.57359e+03 -2.58396e+05 6.40947e+02 -1.43346e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54764e+04 -8.78701e+04 -8.38538e+04 2.96941e+02 -5.62850e+02 Constr. rmsd 2.93318e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 125999 vol min/aver 0.291! load imb.: force 6.6% pme mesh/force 1.214 Step Time 126000 252.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48157e+03 2.43337e+04 1.78033e+04 2.01724e+02 3.36286e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62839e+04 -2.00558e+03 -2.58988e+05 6.47167e+02 -1.43879e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60556e+04 -8.78239e+04 -8.38016e+04 3.00042e+02 -2.45518e+02 Constr. rmsd 3.09897e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 126999 vol min/aver 0.282! load imb.: force 10.4% pme mesh/force 1.135 Step Time 127000 254.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31584e+03 2.44249e+04 1.76970e+04 2.40392e+02 3.27206e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60347e+04 -1.84732e+03 -2.58979e+05 6.22802e+02 -1.44219e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59568e+04 -8.82620e+04 -8.37568e+04 2.99513e+02 9.67952e+01 Constr. rmsd 3.03083e-06 DD step 127999 vol min/aver 0.263 load imb.: force 9.1% pme mesh/force 1.131 Step Time 128000 256.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55006e+03 2.47101e+04 1.77533e+04 1.95243e+02 3.31943e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62183e+04 -2.90392e+03 -2.57803e+05 6.12671e+02 -1.43348e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54468e+04 -8.79009e+04 -8.36615e+04 2.96783e+02 -4.66007e+02 Constr. rmsd 2.83441e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 128999 vol min/aver 0.279! load imb.: force 8.1% pme mesh/force 1.123 Step Time 129000 258.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54305e+03 2.42841e+04 1.77586e+04 1.76185e+02 3.40267e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61210e+04 -1.99440e+03 -2.59472e+05 6.11846e+02 -1.44569e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55071e+04 -8.90615e+04 -8.35406e+04 2.97106e+02 -1.67588e+02 Constr. rmsd 2.96941e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 129999 vol min/aver 0.277! load imb.: force 9.0% pme mesh/force 1.102 Step Time 130000 260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57039e+03 2.45799e+04 1.77374e+04 2.09943e+02 3.37626e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60437e+04 -2.36361e+03 -2.58517e+05 6.06386e+02 -1.43757e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54719e+04 -8.82849e+04 -8.36216e+04 2.96917e+02 -1.68574e+02 Constr. rmsd 2.96002e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 130999 vol min/aver 0.287! load imb.: force 8.1% pme mesh/force 1.128 Step Time 131000 262.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67100e+03 2.40828e+04 1.77221e+04 1.88178e+02 3.39077e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62725e+04 -2.73454e+03 -2.59039e+05 5.99109e+02 -1.44847e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58484e+04 -8.89991e+04 -8.35234e+04 2.98933e+02 -2.17706e+00 Constr. rmsd 3.03678e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 131999 vol min/aver 0.298! load imb.: force 9.3% pme mesh/force 1.134 Step Time 132000 264.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31519e+03 2.40997e+04 1.78352e+04 1.83296e+02 3.43898e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63625e+04 -1.94388e+03 -2.59543e+05 5.73078e+02 -1.44679e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50124e+04 -8.96668e+04 -8.35424e+04 2.94458e+02 3.46713e+02 Constr. rmsd 3.04465e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 132999 vol min/aver 0.276! load imb.: force 9.8% pme mesh/force 1.094 Step Time 133000 266.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47745e+03 2.42785e+04 1.77438e+04 2.01740e+02 3.42519e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61965e+04 -2.80807e+03 -2.58582e+05 6.16774e+02 -1.44450e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48229e+04 -8.96271e+04 -8.34311e+04 2.93444e+02 -2.17519e+02 Constr. rmsd 2.96096e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 133999 vol min/aver 0.292! load imb.: force 9.2% pme mesh/force 1.198 Step Time 134000 268.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38631e+03 2.44452e+04 1.76014e+04 1.97460e+02 3.37088e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61586e+04 -2.07984e+03 -2.59680e+05 6.29055e+02 -1.44971e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52897e+04 -8.96813e+04 -8.32994e+04 2.95942e+02 5.64094e+01 Constr. rmsd 3.01716e-06 DD step 134999 vol min/aver 0.284 load imb.: force 10.2% pme mesh/force 1.168 Step Time 135000 270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45433e+03 2.41502e+04 1.76978e+04 1.91467e+02 3.50171e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64238e+04 -2.75414e+03 -2.58780e+05 6.22605e+02 -1.44492e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52136e+04 -8.92787e+04 -8.33072e+04 2.95535e+02 3.05146e+02 Constr. rmsd 3.02503e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 135999 vol min/aver 0.292! load imb.: force 10.9% pme mesh/force 1.161 Step Time 136000 272.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64502e+03 2.44072e+04 1.77517e+04 1.89034e+02 3.38399e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62733e+04 -2.82083e+03 -2.58268e+05 6.11003e+02 -1.43827e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.65354e+04 -8.72917e+04 -8.32684e+04 3.02610e+02 -9.45966e+01 Constr. rmsd 3.09479e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 136999 vol min/aver 0.294! load imb.: force 8.3% pme mesh/force 1.190 Step Time 137000 274.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41084e+03 2.46553e+04 1.78044e+04 1.83996e+02 3.37126e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62031e+04 -2.46652e+03 -2.58941e+05 6.28634e+02 -1.44150e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53387e+04 -8.88109e+04 -8.32164e+04 2.96205e+02 2.20770e+02 Constr. rmsd 3.04452e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 137999 vol min/aver 0.291! load imb.: force 8.2% pme mesh/force 1.183 Step Time 138000 276.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45096e+03 2.40984e+04 1.77441e+04 1.86153e+02 3.39733e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62371e+04 -1.93298e+03 -2.59354e+05 6.40820e+02 -1.44532e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55370e+04 -8.89954e+04 -8.32393e+04 2.97266e+02 2.61264e+01 Constr. rmsd 3.13860e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 138999 vol min/aver 0.290! load imb.: force 14.1% pme mesh/force 1.087 Step Time 139000 278.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51639e+03 2.46761e+04 1.77953e+04 1.76441e+02 3.48409e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61042e+04 -2.24798e+03 -2.59033e+05 6.05435e+02 -1.43923e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56485e+04 -8.82744e+04 -8.31886e+04 2.97863e+02 9.95833e+01 Constr. rmsd 3.12933e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 139999 vol min/aver 0.277! load imb.: force 10.8% pme mesh/force 1.097 Step Time 140000 280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41077e+03 2.44571e+04 1.76961e+04 1.61991e+02 3.44525e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64639e+04 -2.65778e+03 -2.58643e+05 6.44181e+02 -1.44022e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50501e+04 -8.89718e+04 -8.31314e+04 2.94660e+02 2.27386e+02 Constr. rmsd 2.97252e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 140999 vol min/aver 0.276! load imb.: force 9.7% pme mesh/force 1.145 Step Time 141000 282.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53718e+03 2.46980e+04 1.77101e+04 1.35571e+02 3.29565e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62720e+04 -1.58953e+03 -2.59427e+05 6.67952e+02 -1.43700e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52121e+04 -8.84883e+04 -8.30278e+04 2.95527e+02 1.92140e+02 Constr. rmsd 2.88677e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 141999 vol min/aver 0.287! load imb.: force 7.0% pme mesh/force 1.199 Step Time 142000 284.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66275e+03 2.41900e+04 1.77404e+04 2.03587e+02 3.37584e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62505e+04 -1.79315e+03 -2.58904e+05 5.71319e+02 -1.43703e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49053e+04 -8.87977e+04 -8.29189e+04 2.93885e+02 2.46838e+02 Constr. rmsd 2.93584e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 142999 vol min/aver 0.281! load imb.: force 9.1% pme mesh/force 1.155 Step Time 143000 286.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60208e+03 2.46210e+04 1.76365e+04 1.94774e+02 3.39559e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62761e+04 -2.03973e+03 -2.59455e+05 6.40454e+02 -1.44128e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63203e+04 -8.78075e+04 -8.29116e+04 3.01459e+02 4.82314e+01 Constr. rmsd 3.05275e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 143999 vol min/aver 0.275! load imb.: force 10.0% pme mesh/force 1.199 Step Time 144000 288.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44225e+03 2.47034e+04 1.78296e+04 1.73512e+02 3.44328e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64663e+04 -2.00129e+03 -2.59008e+05 6.70263e+02 -1.43281e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49592e+04 -8.83214e+04 -8.30504e+04 2.94173e+02 2.14740e+02 Constr. rmsd 2.90292e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 144999 vol min/aver 0.280! load imb.: force 9.0% pme mesh/force 1.146 Step Time 145000 290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.79446e+03 2.48460e+04 1.78025e+04 1.85838e+02 3.31555e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61588e+04 -2.28589e+03 -2.58601e+05 6.60127e+02 -1.43123e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52770e+04 -8.78465e+04 -8.29653e+04 2.95874e+02 -1.77945e+01 Constr. rmsd 2.91504e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 145999 vol min/aver 0.284! load imb.: force 9.9% pme mesh/force 1.174 Step Time 146000 292.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55639e+03 2.41454e+04 1.76584e+04 1.97102e+02 3.41680e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63598e+04 -2.32800e+03 -2.59258e+05 6.09550e+02 -1.44642e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56430e+04 -8.89992e+04 -8.29202e+04 2.97833e+02 1.93522e+02 Constr. rmsd 2.96821e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 146999 vol min/aver 0.275! load imb.: force 7.6% pme mesh/force 1.175 Step Time 147000 294.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47627e+03 2.46150e+04 1.78199e+04 1.65533e+02 3.45271e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64294e+04 -2.72548e+03 -2.58292e+05 6.44076e+02 -1.43414e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54851e+04 -8.79292e+04 -8.28289e+04 2.96988e+02 2.42169e+02 Constr. rmsd 3.10112e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 147999 vol min/aver 0.275! load imb.: force 9.3% pme mesh/force 1.117 Step Time 148000 296.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48385e+03 2.47169e+04 1.78920e+04 2.34298e+02 3.46450e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62409e+04 -2.17211e+03 -2.58645e+05 6.34748e+02 -1.43150e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53939e+04 -8.77560e+04 -8.29619e+04 2.96500e+02 4.14078e+01 Constr. rmsd 2.97133e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 148999 vol min/aver 0.279! load imb.: force 10.2% pme mesh/force 1.131 Step Time 149000 298.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43392e+03 2.45258e+04 1.79282e+04 2.18844e+02 3.38728e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62051e+04 -1.68608e+03 -2.58995e+05 5.89964e+02 -1.43392e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54910e+04 -8.79009e+04 -8.28990e+04 2.97020e+02 7.07628e+02 Constr. rmsd 3.09133e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 149999 vol min/aver 0.256! load imb.: force 8.1% pme mesh/force 1.131 Step Time 150000 300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47012e+03 2.49311e+04 1.77273e+04 1.80696e+02 3.43955e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64219e+04 -2.90334e+03 -2.57817e+05 6.43224e+02 -1.42907e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62169e+04 -8.66900e+04 -8.29200e+04 3.00905e+02 -2.56332e+02 Constr. rmsd 3.13390e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 150999 vol min/aver 0.266! load imb.: force 12.8% pme mesh/force 1.122 Step Time 151000 302.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40387e+03 2.49950e+04 1.78483e+04 1.56203e+02 3.35399e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62179e+04 -2.62937e+03 -2.57866e+05 5.97566e+02 -1.42922e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57430e+04 -8.71795e+04 -8.28349e+04 2.98368e+02 -4.90396e+01 Constr. rmsd 2.97046e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 151999 vol min/aver 0.284! load imb.: force 10.2% pme mesh/force 1.174 Step Time 152000 304.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55242e+03 2.44915e+04 1.78864e+04 1.79819e+02 3.41277e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63716e+04 -3.00905e+03 -2.57757e+05 6.37455e+02 -1.43234e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57995e+04 -8.74343e+04 -8.27722e+04 2.98671e+02 -4.92577e+02 Constr. rmsd 2.99733e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 152999 vol min/aver 0.298! load imb.: force 8.6% pme mesh/force 1.179 Step Time 153000 306.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46852e+03 2.39885e+04 1.77735e+04 1.71182e+02 3.44476e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64872e+04 -2.55119e+03 -2.58374e+05 6.12876e+02 -1.43979e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53689e+04 -8.86101e+04 -8.28335e+04 2.96366e+02 -4.12897e+02 Constr. rmsd 3.16866e-06 DD step 153999 vol min/aver 0.274 load imb.: force 9.6% pme mesh/force 1.145 Step Time 154000 308.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58236e+03 2.42885e+04 1.76882e+04 1.75986e+02 3.33131e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63367e+04 -2.59997e+03 -2.58711e+05 5.79593e+02 -1.44329e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54269e+04 -8.89019e+04 -8.27779e+04 2.96677e+02 3.43346e+01 Constr. rmsd 2.95561e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 154999 vol min/aver 0.289! load imb.: force 8.9% pme mesh/force 1.154 Step Time 155000 310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65447e+03 2.42636e+04 1.78136e+04 1.88257e+02 3.46027e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63092e+04 -2.24879e+03 -2.59014e+05 6.32969e+02 -1.43941e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56279e+04 -8.83128e+04 -8.24590e+04 2.97753e+02 3.94927e+02 Constr. rmsd 2.99240e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 155999 vol min/aver 0.276! load imb.: force 11.4% pme mesh/force 1.130 Step Time 156000 312.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56110e+03 2.43516e+04 1.78767e+04 1.98368e+02 3.38945e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62157e+04 -2.56225e+03 -2.58520e+05 6.12119e+02 -1.43877e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54281e+04 -8.84489e+04 -8.24524e+04 2.96683e+02 -2.91134e+02 Constr. rmsd 2.81868e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 156999 vol min/aver 0.274! load imb.: force 8.7% pme mesh/force 1.118 Step Time 157000 314.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64099e+03 2.43782e+04 1.79038e+04 1.64684e+02 3.31437e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60563e+04 -3.34344e+03 -2.57471e+05 6.34773e+02 -1.43721e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49391e+04 -8.87820e+04 -8.25973e+04 2.94066e+02 -9.32449e+02 Constr. rmsd 2.89780e-06 DD step 157999 vol min/aver 0.291 load imb.: force 10.8% pme mesh/force 1.128 Step Time 158000 316.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50587e+03 2.43172e+04 1.76775e+04 2.09677e+02 3.36840e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63491e+04 -2.18810e+03 -2.58455e+05 5.89578e+02 -1.43626e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57495e+04 -8.78766e+04 -8.25880e+04 2.98404e+02 -6.16368e+01 Constr. rmsd 2.96360e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 158999 vol min/aver 0.285! load imb.: force 7.6% pme mesh/force 1.143 Step Time 159000 318.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54758e+03 2.42729e+04 1.76932e+04 1.78973e+02 3.39729e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63312e+04 -2.84617e+03 -2.57938e+05 6.29550e+02 -1.43734e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50472e+04 -8.86866e+04 -8.24751e+04 2.94644e+02 -2.47924e+02 Constr. rmsd 3.05792e-06 DD step 159999 vol min/aver 0.273 load imb.: force 10.4% pme mesh/force 1.133 Step Time 160000 320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46572e+03 2.44343e+04 1.75500e+04 1.60453e+02 3.35674e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64955e+04 -2.40213e+03 -2.58315e+05 6.63038e+02 -1.43592e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54847e+04 -8.81070e+04 -8.26029e+04 2.96986e+02 5.48374e+01 Constr. rmsd 3.03976e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 160999 vol min/aver 0.254! load imb.: force 11.4% pme mesh/force 1.134 Step Time 161000 322.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46966e+03 2.42088e+04 1.77608e+04 1.75211e+02 3.38415e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64487e+04 -1.86643e+03 -2.58953e+05 6.60567e+02 -1.43712e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54481e+04 -8.82636e+04 -8.25056e+04 2.96790e+02 1.66592e+02 Constr. rmsd 3.05982e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 161999 vol min/aver 0.269! load imb.: force 9.5% pme mesh/force 1.090 Step Time 162000 324.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48179e+03 2.44585e+04 1.78745e+04 1.75125e+02 3.40333e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62223e+04 -2.37661e+03 -2.58754e+05 5.89314e+02 -1.43926e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57425e+04 -8.81835e+04 -8.24489e+04 2.98366e+02 -6.77332e+00 Constr. rmsd 3.01983e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 162999 vol min/aver 0.268! load imb.: force 12.0% pme mesh/force 1.082 Step Time 163000 326.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44167e+03 2.43150e+04 1.78023e+04 1.99041e+02 3.54036e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63147e+04 -2.17696e+03 -2.58311e+05 6.31857e+02 -1.43243e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52218e+04 -8.80216e+04 -8.24002e+04 2.95579e+02 1.54689e+01 Constr. rmsd 3.06326e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 163999 vol min/aver 0.272! load imb.: force 10.5% pme mesh/force 1.104 Step Time 164000 328.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46690e+03 2.39991e+04 1.77076e+04 2.22838e+02 3.47230e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64941e+04 -2.71787e+03 -2.58689e+05 6.28164e+02 -1.44416e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49742e+04 -8.94418e+04 -8.24453e+04 2.94253e+02 -2.47996e+02 Constr. rmsd 3.21471e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 164999 vol min/aver 0.273! load imb.: force 11.7% pme mesh/force 1.116 Step Time 165000 330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61490e+03 2.45206e+04 1.77511e+04 2.07991e+02 3.32838e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62442e+04 -2.01344e+03 -2.59299e+05 6.33667e+02 -1.44011e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51816e+04 -8.88296e+04 -8.23352e+04 2.95364e+02 4.07436e+01 Constr. rmsd 3.05096e-06 DD step 165999 vol min/aver 0.268 load imb.: force 8.9% pme mesh/force 1.175 Step Time 166000 332.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45627e+03 2.43579e+04 1.78041e+04 1.55481e+02 3.37007e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64003e+04 -2.30390e+03 -2.58441e+05 5.81271e+02 -1.43619e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58612e+04 -8.77583e+04 -8.23478e+04 2.99001e+02 6.74673e+01 Constr. rmsd 3.10999e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 166999 vol min/aver 0.283! load imb.: force 8.7% pme mesh/force 1.142 Step Time 167000 334.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53629e+03 2.44761e+04 1.77206e+04 2.06590e+02 3.36391e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63549e+04 -2.75108e+03 -2.58141e+05 6.09674e+02 -1.43624e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57558e+04 -8.78684e+04 -8.22985e+04 2.98437e+02 -5.44294e+02 Constr. rmsd 3.08139e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 167999 vol min/aver 0.272! load imb.: force 7.7% pme mesh/force 1.140 Step Time 168000 336.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45440e+03 2.50837e+04 1.77785e+04 1.44223e+02 3.37942e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61589e+04 -2.47531e+03 -2.58228e+05 6.10646e+02 -1.43094e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52884e+04 -8.78053e+04 -8.20667e+04 2.95935e+02 -5.21536e+02 Constr. rmsd 3.03202e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 168999 vol min/aver 0.273! load imb.: force 9.1% pme mesh/force 1.152 Step Time 169000 338.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54790e+03 2.47381e+04 1.79084e+04 2.04792e+02 3.25248e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63154e+04 -1.61360e+03 -2.59796e+05 6.38132e+02 -1.43805e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45253e+04 -8.92795e+04 -8.21785e+04 2.91851e+02 -3.56886e+02 Constr. rmsd 2.86437e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 169999 vol min/aver 0.284! load imb.: force 9.1% pme mesh/force 1.173 Step Time 170000 340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45396e+03 2.46734e+04 1.78509e+04 1.87418e+02 3.32840e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62130e+04 -2.12466e+03 -2.59066e+05 5.98439e+02 -1.43885e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53672e+04 -8.85181e+04 -8.21190e+04 2.96357e+02 -4.04740e+02 Constr. rmsd 2.78881e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 170999 vol min/aver 0.296! load imb.: force 8.9% pme mesh/force 1.159 Step Time 171000 342.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53231e+03 2.47019e+04 1.79782e+04 2.06973e+02 3.30011e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61957e+04 -2.50387e+03 -2.58687e+05 6.01895e+02 -1.43673e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49124e+04 -8.87610e+04 -8.20557e+04 2.93923e+02 -2.71527e+02 Constr. rmsd 2.80451e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 171999 vol min/aver 0.290! load imb.: force 9.0% pme mesh/force 1.158 Step Time 172000 344.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45211e+03 2.43042e+04 1.77995e+04 2.10123e+02 3.35685e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60164e+04 -1.32327e+03 -2.59562e+05 6.10709e+02 -1.44136e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45985e+04 -8.95374e+04 -8.22710e+04 2.92242e+02 -9.40761e+01 Constr. rmsd 3.08537e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 172999 vol min/aver 0.261! load imb.: force 12.3% pme mesh/force 1.135 Step Time 173000 346.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34696e+03 2.42704e+04 1.78020e+04 1.80077e+02 3.29526e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62415e+04 -1.58113e+03 -2.59719e+05 6.33522e+02 -1.44531e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52180e+04 -8.93127e+04 -8.20148e+04 2.95559e+02 -1.54780e+02 Constr. rmsd 3.00670e-06 DD step 173999 vol min/aver 0.264 load imb.: force 11.2% pme mesh/force 1.229 Step Time 174000 348.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39435e+03 2.43633e+04 1.78683e+04 1.75138e+02 3.45261e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65770e+04 -1.91023e+03 -2.59875e+05 6.51148e+02 -1.44303e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51143e+04 -8.91889e+04 -8.19307e+04 2.95004e+02 -2.33737e+02 Constr. rmsd 2.93310e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 174999 vol min/aver 0.267! load imb.: force 9.7% pme mesh/force 1.208 Step Time 175000 350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51668e+03 2.46272e+04 1.77761e+04 1.83372e+02 3.43380e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63135e+04 -1.97347e+03 -2.59185e+05 6.37638e+02 -1.43670e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53812e+04 -8.82888e+04 -8.18989e+04 2.96432e+02 3.11196e+02 Constr. rmsd 2.96850e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 175999 vol min/aver 0.267! load imb.: force 11.4% pme mesh/force 1.177 Step Time 176000 352.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52277e+03 2.40330e+04 1.78051e+04 1.77312e+02 3.41116e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64809e+04 -1.80482e+03 -2.59691e+05 6.45041e+02 -1.44420e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.65309e+04 -8.78894e+04 -8.19619e+04 3.02586e+02 8.15865e+00 Constr. rmsd 3.09087e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 176999 vol min/aver 0.292! load imb.: force 8.8% pme mesh/force 1.208 Step Time 177000 354.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49057e+03 2.46005e+04 1.80139e+04 2.10273e+02 3.43195e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63016e+04 -1.24182e+03 -2.60078e+05 5.86971e+02 -1.43684e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52355e+04 -8.84486e+04 -8.18136e+04 2.95652e+02 4.65891e+02 Constr. rmsd 2.99384e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 177999 vol min/aver 0.278! load imb.: force 6.6% pme mesh/force 1.214 Step Time 178000 356.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41023e+03 2.47420e+04 1.79094e+04 2.12315e+02 3.34367e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59873e+04 -2.86355e+03 -2.57317e+05 5.62138e+02 -1.43013e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61779e+04 -8.68356e+04 -8.19112e+04 3.00696e+02 -2.96242e+02 Constr. rmsd 3.11124e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 178999 vol min/aver 0.278! load imb.: force 13.1% pme mesh/force 1.128 Step Time 179000 358.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34362e+03 2.46096e+04 1.78579e+04 2.05620e+02 3.41077e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62488e+04 -1.47241e+03 -2.59391e+05 5.94526e+02 -1.43593e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63290e+04 -8.72636e+04 -8.18824e+04 3.01505e+02 6.99194e+02 Constr. rmsd 2.99625e-06 DD step 179999 vol min/aver 0.272 load imb.: force 11.5% pme mesh/force 1.137 Step Time 180000 360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46557e+03 2.48170e+04 1.77877e+04 1.99134e+02 3.33811e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62344e+04 -2.32213e+03 -2.58337e+05 6.08395e+02 -1.43209e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55630e+04 -8.76458e+04 -8.17784e+04 2.97405e+02 2.04918e+01 Constr. rmsd 3.00462e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 180999 vol min/aver 0.275! load imb.: force 10.7% pme mesh/force 1.136 Step Time 181000 362.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36112e+03 2.48048e+04 1.76837e+04 2.15517e+02 3.33582e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61460e+04 -1.56306e+03 -2.59306e+05 6.47832e+02 -1.43674e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56221e+04 -8.80517e+04 -8.16693e+04 2.97722e+02 1.60363e+02 Constr. rmsd 3.02042e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 181999 vol min/aver 0.279! load imb.: force 11.8% pme mesh/force 1.214 Step Time 182000 364.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46584e+03 2.44763e+04 1.79317e+04 2.22481e+02 3.47201e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64379e+04 -2.62871e+03 -2.58345e+05 6.42514e+02 -1.43325e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54586e+04 -8.78668e+04 -8.17439e+04 2.96846e+02 -1.67395e+02 Constr. rmsd 3.02994e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 182999 vol min/aver 0.277! load imb.: force 10.0% pme mesh/force 1.106 Step Time 183000 366.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47185e+03 2.46478e+04 1.79727e+04 1.87754e+02 3.42455e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64751e+04 -2.59731e+03 -2.58560e+05 5.94857e+02 -1.43382e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52726e+04 -8.81098e+04 -8.17238e+04 2.95851e+02 -2.03596e+02 Constr. rmsd 2.97492e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 183999 vol min/aver 0.283! load imb.: force 10.9% pme mesh/force 1.135 Step Time 184000 368.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64571e+03 2.46594e+04 1.78801e+04 1.39645e+02 3.45611e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65705e+04 -2.45272e+03 -2.58417e+05 6.10959e+02 -1.42907e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51741e+04 -8.77330e+04 -8.15759e+04 2.95323e+02 -9.05636e+01 Constr. rmsd 2.92864e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 184999 vol min/aver 0.284! load imb.: force 9.7% pme mesh/force 1.181 Step Time 185000 370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50719e+03 2.45982e+04 1.80754e+04 1.63596e+02 3.47528e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64381e+04 -2.25974e+03 -2.58936e+05 6.12252e+02 -1.43326e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55252e+04 -8.78005e+04 -8.14765e+04 2.97203e+02 3.43904e+02 Constr. rmsd 2.98181e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 185999 vol min/aver 0.275! load imb.: force 11.7% pme mesh/force 1.204 Step Time 186000 372.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55346e+03 2.43297e+04 1.78958e+04 1.98267e+02 3.48244e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65669e+04 -2.16992e+03 -2.58979e+05 5.98545e+02 -1.43524e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55308e+04 -8.79934e+04 -8.14534e+04 2.97233e+02 1.54222e+02 Constr. rmsd 3.03303e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 186999 vol min/aver 0.277! load imb.: force 10.1% pme mesh/force 1.151 Step Time 187000 374.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58698e+03 2.40972e+04 1.80273e+04 2.46905e+02 3.54405e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64172e+04 -2.67296e+03 -2.58413e+05 6.11755e+02 -1.43555e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56307e+04 -8.79244e+04 -8.14903e+04 2.97767e+02 -4.76572e+01 Constr. rmsd 2.91852e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 187999 vol min/aver 0.294! load imb.: force 8.9% pme mesh/force 1.209 Step Time 188000 376.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42658e+03 2.43427e+04 1.80913e+04 1.57436e+02 3.48668e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63355e+04 -2.13711e+03 -2.58938e+05 6.55255e+02 -1.43579e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49074e+04 -8.86720e+04 -8.13924e+04 2.93896e+02 -7.93027e+01 Constr. rmsd 2.98394e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 188999 vol min/aver 0.293! load imb.: force 8.8% pme mesh/force 1.196 Step Time 189000 378.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54032e+03 2.42889e+04 1.78280e+04 1.75532e+02 3.41211e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62937e+04 -1.98516e+03 -2.59039e+05 5.94502e+02 -1.43891e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51702e+04 -8.87209e+04 -8.12695e+04 2.95303e+02 5.17550e+01 Constr. rmsd 2.95032e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 189999 vol min/aver 0.291! load imb.: force 11.0% pme mesh/force 1.184 Step Time 190000 380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44782e+03 2.43953e+04 1.78896e+04 1.83496e+02 3.40769e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62942e+04 -2.13782e+03 -2.58674e+05 6.14818e+02 -1.43579e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53186e+04 -8.82607e+04 -8.12711e+04 2.96097e+02 1.81152e+02 Constr. rmsd 2.97198e-06 DD step 190999 vol min/aver 0.276 load imb.: force 8.6% pme mesh/force 1.222 Step Time 191000 382.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42286e+03 2.46683e+04 1.77073e+04 1.77124e+02 3.36069e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64376e+04 -1.78059e+03 -2.59077e+05 6.12849e+02 -1.43471e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57730e+04 -8.76981e+04 -8.12731e+04 2.98529e+02 1.96701e+02 Constr. rmsd 2.98790e-06 DD step 191999 vol min/aver 0.267 load imb.: force 7.6% pme mesh/force 1.186 Step Time 192000 384.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51608e+03 2.43044e+04 1.78933e+04 1.84249e+02 3.54589e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65008e+04 -2.11201e+03 -2.59295e+05 6.25158e+02 -1.43838e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50337e+04 -8.88038e+04 -8.12718e+04 2.94572e+02 5.79594e+00 Constr. rmsd 2.96312e-06 DD step 192999 vol min/aver 0.272 load imb.: force 8.6% pme mesh/force 1.197 Step Time 193000 386.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45159e+03 2.41317e+04 1.78598e+04 1.90822e+02 3.51276e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63916e+04 -2.13594e+03 -2.58609e+05 6.12859e+02 -1.43594e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52209e+04 -8.83727e+04 -8.11516e+04 2.95574e+02 -1.43744e+02 Constr. rmsd 2.94238e-06 DD step 193999 vol min/aver 0.274 load imb.: force 9.1% pme mesh/force 1.194 Step Time 194000 388.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40886e+03 2.42348e+04 1.76428e+04 1.93977e+02 3.43894e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66714e+04 -2.11295e+03 -2.59693e+05 6.56782e+02 -1.44559e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57108e+04 -8.88478e+04 -8.11666e+04 2.98196e+02 1.21874e+02 Constr. rmsd 3.05946e-06 DD step 194999 vol min/aver 0.270 load imb.: force 9.7% pme mesh/force 1.191 Step Time 195000 390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42979e+03 2.38908e+04 1.78706e+04 1.66272e+02 3.42429e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65831e+04 -2.46537e+03 -2.59384e+05 5.76826e+02 -1.44908e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47918e+04 -9.01162e+04 -8.11628e+04 2.93277e+02 -6.58192e+02 Constr. rmsd 3.05721e-06 DD step 195999 vol min/aver 0.278 load imb.: force 10.0% pme mesh/force 1.184 Step Time 196000 392.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43194e+03 2.43213e+04 1.78963e+04 1.51316e+02 3.48185e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65491e+04 -2.63579e+03 -2.58635e+05 6.00352e+02 -1.43838e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53809e+04 -8.84575e+04 -8.10216e+04 2.96431e+02 -1.22759e+02 Constr. rmsd 2.92392e-06 DD step 196999 vol min/aver 0.277 load imb.: force 10.9% pme mesh/force 1.195 Step Time 197000 394.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71190e+03 2.45305e+04 1.79541e+04 2.39358e+02 3.37993e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63449e+04 -1.84570e+03 -2.59502e+05 6.48045e+02 -1.43539e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57326e+04 -8.78063e+04 -8.11004e+04 2.98313e+02 -1.53849e+02 Constr. rmsd 3.02996e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 197999 vol min/aver 0.271! load imb.: force 13.4% pme mesh/force 1.271 Step Time 198000 396.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54610e+03 2.40752e+04 1.78255e+04 1.81020e+02 3.45614e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64887e+04 -2.77905e+03 -2.58219e+05 6.39101e+02 -1.43787e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55020e+04 -8.82845e+04 -8.10288e+04 2.97079e+02 -3.76718e+02 Constr. rmsd 2.86798e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 198999 vol min/aver 0.275! load imb.: force 12.9% pme mesh/force 1.333 Step Time 199000 398.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58759e+03 2.46070e+04 1.79610e+04 1.81496e+02 3.35635e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64519e+04 -2.13226e+03 -2.58937e+05 6.02450e+02 -1.43321e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54238e+04 -8.78974e+04 -8.09740e+04 2.96660e+02 -2.58750e+01 Constr. rmsd 3.05014e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 199999 vol min/aver 0.277! load imb.: force 8.4% pme mesh/force 1.391 Step Time 200000 400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34927e+03 2.43943e+04 1.78004e+04 2.21595e+02 3.40925e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64296e+04 -2.62682e+03 -2.59051e+05 5.99935e+02 -1.44474e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51382e+04 -8.93358e+04 -8.09414e+04 2.95131e+02 -2.40848e+01 Constr. rmsd 3.04207e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 200999 vol min/aver 0.259! load imb.: force 10.1% pme mesh/force 1.318 Step Time 201000 402.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29590e+03 2.41892e+04 1.78861e+04 2.02321e+02 3.43315e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64475e+04 -2.18827e+03 -2.59373e+05 6.31263e+02 -1.44476e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46984e+04 -8.97778e+04 -8.09158e+04 2.92777e+02 1.47195e+02 Constr. rmsd 2.95763e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 201999 vol min/aver 0.258! load imb.: force 9.6% pme mesh/force 1.169 Step Time 202000 404.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41969e+03 2.44066e+04 1.79551e+04 1.76520e+02 3.46358e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66274e+04 -1.97588e+03 -2.60148e+05 6.10663e+02 -1.44464e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53972e+04 -8.90673e+04 -8.09107e+04 2.96517e+02 -7.41140e+01 Constr. rmsd 2.97782e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 202999 vol min/aver 0.256! load imb.: force 9.7% pme mesh/force 1.134 Step Time 203000 406.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58912e+03 2.42965e+04 1.78152e+04 1.66023e+02 3.52886e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65712e+04 -2.38615e+03 -2.58861e+05 6.00566e+02 -1.43680e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44591e+04 -8.92209e+04 -8.08907e+04 2.91496e+02 -7.11262e+01 Constr. rmsd 2.95401e-06 DD step 203999 vol min/aver 0.258 load imb.: force 10.5% pme mesh/force 1.137 Step Time 204000 408.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45748e+03 2.42816e+04 1.78209e+04 1.79870e+02 3.46512e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65362e+04 -2.27738e+03 -2.59394e+05 6.78403e+02 -1.44252e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54313e+04 -8.88204e+04 -8.08032e+04 2.96700e+02 5.02688e+01 Constr. rmsd 2.95602e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 204999 vol min/aver 0.271! load imb.: force 14.3% pme mesh/force 1.126 Step Time 205000 410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56428e+03 2.41475e+04 1.77054e+04 1.92601e+02 3.43442e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65058e+04 -2.82677e+03 -2.58154e+05 6.28643e+02 -1.43802e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48130e+04 -8.89886e+04 -8.07920e+04 2.93390e+02 -2.24191e+02 Constr. rmsd 3.09365e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 205999 vol min/aver 0.275! load imb.: force 11.5% pme mesh/force 1.157 Step Time 206000 412.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51574e+03 2.44585e+04 1.76133e+04 1.68226e+02 3.37808e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61343e+04 -1.96783e+03 -2.59304e+05 6.06728e+02 -1.44397e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51971e+04 -8.91997e+04 -8.06566e+04 2.95447e+02 3.39223e+02 Constr. rmsd 3.10564e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 206999 vol min/aver 0.266! load imb.: force 7.6% pme mesh/force 1.193 Step Time 207000 414.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38985e+03 2.43751e+04 1.78662e+04 1.85927e+02 3.37107e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63402e+04 -2.48614e+03 -2.58513e+05 6.18103e+02 -1.43852e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49434e+04 -8.89090e+04 -8.06726e+04 2.94089e+02 -2.60173e+02 Constr. rmsd 3.01230e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 207999 vol min/aver 0.271! load imb.: force 9.6% pme mesh/force 1.106 Step Time 208000 416.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57628e+03 2.43533e+04 1.77707e+04 1.92561e+02 3.35644e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62374e+04 -2.17517e+03 -2.58693e+05 6.26973e+02 -1.43754e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52637e+04 -8.84904e+04 -8.07033e+04 2.95803e+02 -1.85440e+02 Constr. rmsd 2.97928e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 208999 vol min/aver 0.258! load imb.: force 9.8% pme mesh/force 1.119 Step Time 209000 418.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40837e+03 2.42554e+04 1.78298e+04 1.73494e+02 3.53754e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64254e+04 -2.36588e+03 -2.58255e+05 5.82646e+02 -1.43409e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55431e+04 -8.78655e+04 -8.05595e+04 2.97299e+02 3.17917e+02 Constr. rmsd 2.94044e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 209999 vol min/aver 0.272! load imb.: force 10.1% pme mesh/force 1.254 Step Time 210000 420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49404e+03 2.42615e+04 1.76865e+04 1.94503e+02 3.54464e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63812e+04 -2.65886e+03 -2.58974e+05 6.06635e+02 -1.44464e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58207e+04 -8.86432e+04 -8.03447e+04 2.98784e+02 2.62082e+02 Constr. rmsd 3.06184e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 210999 vol min/aver 0.283! load imb.: force 9.7% pme mesh/force 1.232 Step Time 211000 422.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62871e+03 2.48004e+04 1.79148e+04 1.63401e+02 3.33882e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63314e+04 -2.82006e+03 -2.58639e+05 6.30718e+02 -1.43650e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56898e+04 -8.79607e+04 -8.01836e+04 2.98084e+02 2.00893e+02 Constr. rmsd 2.97577e-06 DD step 211999 vol min/aver 0.296 load imb.: force 8.2% pme mesh/force 1.262 Step Time 212000 424.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60213e+03 2.44003e+04 1.77808e+04 1.97553e+02 3.64376e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67571e+04 -1.52172e+03 -2.60196e+05 5.67666e+02 -1.43768e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59233e+04 -8.78451e+04 -8.01486e+04 2.99333e+02 9.01994e+02 Constr. rmsd 3.09587e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 212999 vol min/aver 0.303! load imb.: force 9.9% pme mesh/force 1.303 Step Time 213000 426.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42076e+03 2.44828e+04 1.79412e+04 1.84846e+02 3.36585e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64212e+04 -2.85180e+03 -2.58355e+05 6.24095e+02 -1.43766e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51865e+04 -8.85799e+04 -8.02490e+04 2.95390e+02 -2.47846e+02 Constr. rmsd 3.01638e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 213999 vol min/aver 0.296! load imb.: force 10.2% pme mesh/force 1.165 Step Time 214000 428.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55447e+03 2.46983e+04 1.77370e+04 1.76674e+02 3.49158e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64326e+04 -2.57207e+03 -2.58562e+05 6.36278e+02 -1.43407e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50750e+04 -8.83317e+04 -8.02895e+04 2.94793e+02 -1.94086e+02 Constr. rmsd 2.96177e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 214999 vol min/aver 0.284! load imb.: force 11.2% pme mesh/force 1.305 Step Time 215000 430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57492e+03 2.44774e+04 1.80052e+04 2.08285e+02 3.32626e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61278e+04 -1.83347e+03 -2.59389e+05 6.02012e+02 -1.43900e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49093e+04 -8.89911e+04 -8.02288e+04 2.93906e+02 -4.67991e+02 Constr. rmsd 2.92909e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 215999 vol min/aver 0.284! load imb.: force 9.8% pme mesh/force 1.181 Step Time 216000 432.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45945e+03 2.42375e+04 1.80315e+04 2.22143e+02 3.41404e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62143e+04 -2.22673e+03 -2.58840e+05 6.36392e+02 -1.43852e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48939e+04 -8.89578e+04 -8.03815e+04 2.93823e+02 -3.01119e+01 Constr. rmsd 2.92352e-06 DD step 216999 vol min/aver 0.286 load imb.: force 10.3% pme mesh/force 1.311 Step Time 217000 434.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36812e+03 2.48054e+04 1.78655e+04 1.89424e+02 3.35919e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62305e+04 -2.15505e+03 -2.59251e+05 6.02958e+02 -1.43985e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48400e+04 -8.91451e+04 -8.03486e+04 2.93535e+02 -3.30425e+01 Constr. rmsd 2.96566e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 217999 vol min/aver 0.299! load imb.: force 10.1% pme mesh/force 1.224 Step Time 218000 436.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58208e+03 2.48683e+04 1.78774e+04 2.11372e+02 3.32852e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63064e+04 -2.20944e+03 -2.58989e+05 6.19290e+02 -1.43405e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57278e+04 -8.76775e+04 -8.02522e+04 2.98287e+02 -9.10307e+01 Constr. rmsd 3.01974e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 218999 vol min/aver 0.290! load imb.: force 9.7% pme mesh/force 1.241 Step Time 219000 438.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39690e+03 2.43826e+04 1.78222e+04 2.00526e+02 3.30137e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64835e+04 -1.55721e+03 -2.59879e+05 6.38449e+02 -1.44211e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47177e+04 -8.94931e+04 -8.03200e+04 2.92881e+02 -1.04017e+02 Constr. rmsd 2.93889e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 219999 vol min/aver 0.277! load imb.: force 9.6% pme mesh/force 1.250 Step Time 220000 440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45964e+03 2.47149e+04 1.78578e+04 2.39033e+02 3.42510e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67138e+04 -1.60095e+03 -2.59890e+05 6.46456e+02 -1.43434e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49224e+04 -8.85119e+04 -8.01457e+04 2.93976e+02 2.39522e+02 Constr. rmsd 2.85519e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 220999 vol min/aver 0.276! load imb.: force 11.2% pme mesh/force 1.110 Step Time 221000 442.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52406e+03 2.43774e+04 1.79375e+04 2.22971e+02 3.49815e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.68167e+04 -1.79555e+03 -2.59359e+05 6.70258e+02 -1.43107e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58037e+04 -8.73036e+04 -8.02834e+04 2.98693e+02 -3.84184e+02 Constr. rmsd 2.98961e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 221999 vol min/aver 0.290! load imb.: force 13.0% pme mesh/force 1.126 Step Time 222000 444.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49724e+03 2.50222e+04 1.76601e+04 2.11597e+02 3.36655e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67043e+04 -1.79887e+03 -2.59386e+05 6.08769e+02 -1.43114e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60039e+04 -8.71102e+04 -8.01292e+04 2.99765e+02 1.25935e+02 Constr. rmsd 2.98547e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 222999 vol min/aver 0.284! load imb.: force 8.6% pme mesh/force 1.163 Step Time 223000 446.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59019e+03 2.46505e+04 1.78375e+04 1.75156e+02 3.44198e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67894e+04 -2.33325e+03 -2.58793e+05 6.13854e+02 -1.43028e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54128e+04 -8.76148e+04 -8.01006e+04 2.96601e+02 -2.34690e+01 Constr. rmsd 3.00349e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 223999 vol min/aver 0.289! load imb.: force 7.4% pme mesh/force 1.138 Step Time 224000 448.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32923e+03 2.44449e+04 1.78143e+04 1.89946e+02 3.37236e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.68054e+04 -2.52085e+03 -2.58523e+05 6.42644e+02 -1.43445e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52796e+04 -8.81655e+04 -8.00177e+04 2.95888e+02 3.01754e+02 Constr. rmsd 3.10691e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 224999 vol min/aver 0.289! load imb.: force 11.4% pme mesh/force 1.174 Step Time 225000 450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41602e+03 2.45082e+04 1.76648e+04 1.85938e+02 3.41680e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67703e+04 -2.59601e+03 -2.58655e+05 6.19182e+02 -1.43670e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53149e+04 -8.83548e+04 -8.01060e+04 2.96077e+02 2.22048e+02 Constr. rmsd 2.91477e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 225999 vol min/aver 0.276! load imb.: force 9.7% pme mesh/force 1.164 Step Time 226000 452.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62154e+03 2.43732e+04 1.76102e+04 2.01232e+02 3.45511e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.69954e+04 -1.65672e+03 -2.59961e+05 6.17355e+02 -1.43743e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52475e+04 -8.84959e+04 -8.00857e+04 2.95716e+02 4.80645e+02 Constr. rmsd 2.98848e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 226999 vol min/aver 0.274! load imb.: force 9.4% pme mesh/force 1.164 Step Time 227000 454.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35272e+03 2.47574e+04 1.78225e+04 1.75937e+02 3.31052e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66152e+04 -2.21039e+03 -2.59115e+05 6.35993e+02 -1.43655e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52736e+04 -8.83813e+04 -8.00782e+04 2.95856e+02 -3.61052e+02 Constr. rmsd 2.94008e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 227999 vol min/aver 0.291! load imb.: force 10.4% pme mesh/force 1.138 Step Time 228000 456.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41395e+03 2.44464e+04 1.77789e+04 1.66491e+02 3.29224e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66335e+04 -2.37777e+03 -2.59003e+05 6.14598e+02 -1.44035e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52716e+04 -8.87630e+04 -7.99867e+04 2.95845e+02 1.06785e+02 Constr. rmsd 2.98629e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 228999 vol min/aver 0.288! load imb.: force 8.2% pme mesh/force 1.249 Step Time 229000 458.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31213e+03 2.41797e+04 1.78102e+04 1.92873e+02 3.35596e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.68985e+04 -2.43494e+03 -2.59631e+05 5.92954e+02 -1.44724e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46387e+04 -9.00852e+04 -7.99772e+04 2.92458e+02 7.53638e+01 Constr. rmsd 2.91801e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 229999 vol min/aver 0.271! load imb.: force 8.6% pme mesh/force 1.191 Step Time 230000 460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52492e+03 2.42601e+04 1.78664e+04 1.59036e+02 3.44152e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67915e+04 -2.21569e+03 -2.59339e+05 6.00693e+02 -1.43911e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42056e+04 -8.97054e+04 -7.99154e+04 2.90140e+02 -7.26074e-01 Constr. rmsd 2.96956e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 230999 vol min/aver 0.298! load imb.: force 8.2% pme mesh/force 1.192 Step Time 231000 462.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32762e+03 2.43424e+04 1.78364e+04 2.05785e+02 3.34001e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66263e+04 -3.14470e+03 -2.58650e+05 5.93016e+02 -1.44523e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46248e+04 -8.98980e+04 -7.97507e+04 2.92384e+02 -4.17077e+02 Constr. rmsd 2.92564e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 231999 vol min/aver 0.296! load imb.: force 10.3% pme mesh/force 1.200 Step Time 232000 464.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45869e+03 2.42487e+04 1.77886e+04 2.01659e+02 3.47694e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64930e+04 -2.22506e+03 -2.59097e+05 6.28528e+02 -1.44026e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47239e+04 -8.93022e+04 -7.98612e+04 2.92914e+02 -2.65721e+02 Constr. rmsd 2.95308e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 232999 vol min/aver 0.288! load imb.: force 12.5% pme mesh/force 1.153 Step Time 233000 466.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56828e+03 2.45402e+04 1.78652e+04 1.80209e+02 3.48498e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63971e+04 -2.04918e+03 -2.58884e+05 6.08831e+02 -1.43289e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54868e+04 -8.78020e+04 -7.98167e+04 2.96997e+02 2.95845e+02 Constr. rmsd 3.02152e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 233999 vol min/aver 0.300! load imb.: force 12.5% pme mesh/force 1.160 Step Time 234000 468.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34169e+03 2.42953e+04 1.79443e+04 2.02890e+02 3.41942e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64948e+04 -2.74079e+03 -2.57994e+05 6.22539e+02 -1.43414e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50365e+04 -8.83771e+04 -7.98245e+04 2.94587e+02 -6.88443e+02 Constr. rmsd 3.04573e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 234999 vol min/aver 0.282! load imb.: force 9.1% pme mesh/force 1.193 Step Time 235000 470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60285e+03 2.43289e+04 1.79106e+04 1.79109e+02 3.39160e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66037e+04 -2.47533e+03 -2.58362e+05 6.21427e+02 -1.43199e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61433e+04 -8.70553e+04 -7.98841e+04 3.00511e+02 -1.60372e+01 Constr. rmsd 3.14561e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 235999 vol min/aver 0.269! load imb.: force 10.0% pme mesh/force 1.163 Step Time 236000 472.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46423e+03 2.48499e+04 1.78416e+04 1.88590e+02 3.48626e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65336e+04 -3.06554e+03 -2.57412e+05 6.22502e+02 -1.42491e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60512e+04 -8.64393e+04 -7.97502e+04 3.00018e+02 1.77839e+02 Constr. rmsd 3.10376e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 236999 vol min/aver 0.285! load imb.: force 11.3% pme mesh/force 1.386 Step Time 237000 474.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48621e+03 2.47255e+04 1.79889e+04 1.98049e+02 3.40659e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64898e+04 -2.26733e+03 -2.58239e+05 5.87037e+02 -1.42624e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51029e+04 -8.75212e+04 -7.95273e+04 2.94942e+02 6.66407e+02 Constr. rmsd 2.87908e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 237999 vol min/aver 0.275! load imb.: force 8.5% pme mesh/force 1.255 Step Time 238000 476.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45234e+03 2.44583e+04 1.79427e+04 1.88980e+02 3.39686e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65017e+04 -2.42032e+03 -2.58463e+05 6.11368e+02 -1.43331e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51358e+04 -8.81948e+04 -7.95343e+04 2.95119e+02 -1.03695e+02 Constr. rmsd 2.89676e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 238999 vol min/aver 0.277! load imb.: force 11.9% pme mesh/force 1.232 Step Time 239000 478.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62653e+03 2.43752e+04 1.77971e+04 1.69297e+02 3.44095e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66908e+04 -1.60470e+03 -2.59555e+05 6.15215e+02 -1.43445e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46172e+04 -8.88277e+04 -7.95001e+04 2.92343e+02 3.84226e+02 Constr. rmsd 2.92309e-06 DD step 239999 vol min/aver 0.296 load imb.: force 11.6% pme mesh/force 1.104 Step Time 240000 480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58421e+03 2.39953e+04 1.76919e+04 1.78338e+02 3.40204e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66661e+04 -2.47502e+03 -2.59099e+05 6.05051e+02 -1.44452e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51037e+04 -8.93478e+04 -7.93351e+04 2.94947e+02 -6.86898e+01 Constr. rmsd 3.05129e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 240999 vol min/aver 0.274! load imb.: force 8.2% pme mesh/force 1.470 Step Time 241000 482.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30151e+03 2.41813e+04 1.78657e+04 1.85871e+02 3.46070e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65605e+04 -1.21524e+03 -2.59966e+05 6.18968e+02 -1.44007e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46356e+04 -8.93714e+04 -7.92414e+04 2.92441e+02 5.29015e+02 Constr. rmsd 3.10582e-06 DD step 241999 vol min/aver 0.273 load imb.: force 10.2% pme mesh/force 1.222 Step Time 242000 484.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44297e+03 2.41975e+04 1.78643e+04 1.84688e+02 3.49635e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66436e+04 -2.06840e+03 -2.60121e+05 6.10986e+02 -1.44749e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51875e+04 -8.95618e+04 -7.92222e+04 2.95395e+02 2.30148e+02 Constr. rmsd 2.96098e-06 DD step 242999 vol min/aver 0.303 load imb.: force 14.4% pme mesh/force 1.244 Step Time 243000 486.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54576e+03 2.43528e+04 1.78681e+04 1.80378e+02 3.37917e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65459e+04 -2.20514e+03 -2.59808e+05 6.22877e+02 -1.44518e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54504e+04 -8.90675e+04 -7.91053e+04 2.96802e+02 -1.37167e+02 Constr. rmsd 2.92608e-06 DD step 243999 vol min/aver 0.289 load imb.: force 9.0% pme mesh/force 1.188 Step Time 244000 488.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35823e+03 2.44939e+04 1.77292e+04 2.07416e+02 3.51735e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67658e+04 -2.37037e+03 -2.59538e+05 5.83996e+02 -1.44253e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51527e+04 -8.90999e+04 -7.90348e+04 2.95209e+02 4.12092e+02 Constr. rmsd 2.95612e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 244999 vol min/aver 0.287! load imb.: force 8.2% pme mesh/force 1.166 Step Time 245000 490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53743e+03 2.43019e+04 1.76618e+04 1.74145e+02 3.40149e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64970e+04 -2.27772e+03 -2.59836e+05 6.00160e+02 -1.44939e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47730e+04 -9.01665e+04 -7.90046e+04 2.93176e+02 5.69972e+02 Constr. rmsd 2.97705e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 245999 vol min/aver 0.285! load imb.: force 8.6% pme mesh/force 1.167 Step Time 246000 492.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57226e+03 2.40621e+04 1.76429e+04 1.79774e+02 3.39169e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66143e+04 -2.41023e+03 -2.59273e+05 5.72050e+02 -1.44649e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55593e+04 -8.90893e+04 -7.91142e+04 2.97385e+02 -4.54970e+01 Constr. rmsd 3.02763e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 246999 vol min/aver 0.277! load imb.: force 10.4% pme mesh/force 1.210 Step Time 247000 494.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60976e+03 2.51347e+04 1.77788e+04 1.84097e+02 3.39742e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64769e+04 -1.58893e+03 -2.59727e+05 5.84495e+02 -1.43149e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57674e+04 -8.73820e+04 -7.90258e+04 2.98499e+02 3.03445e+02 Constr. rmsd 3.05413e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 247999 vol min/aver 0.297! load imb.: force 9.6% pme mesh/force 1.135 Step Time 248000 496.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34683e+03 2.40946e+04 1.78212e+04 2.18684e+02 3.50534e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64454e+04 -2.43146e+03 -2.59089e+05 6.21971e+02 -1.44466e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51045e+04 -8.93616e+04 -7.90062e+04 2.94951e+02 2.20179e+02 Constr. rmsd 3.06917e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 248999 vol min/aver 0.289! load imb.: force 11.2% pme mesh/force 1.200 Step Time 249000 498.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44582e+03 2.43137e+04 1.76865e+04 2.41094e+02 3.37054e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64830e+04 -2.47927e+03 -2.58754e+05 6.48323e+02 -1.44044e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54681e+04 -8.85763e+04 -7.88617e+04 2.96897e+02 6.47977e+01 Constr. rmsd 3.10990e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 249999 vol min/aver 0.292! load imb.: force 9.3% pme mesh/force 1.158 Step Time 250000 500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40828e+03 2.43359e+04 1.77406e+04 1.86532e+02 3.42529e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64877e+04 -2.06709e+03 -2.59123e+05 6.29691e+02 -1.43976e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51489e+04 -8.88272e+04 -7.87539e+04 2.95189e+02 4.24719e+02 Constr. rmsd 3.12557e-06 DD step 250999 vol min/aver 0.275 load imb.: force 7.7% pme mesh/force 1.203 Step Time 251000 502.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72089e+03 2.42729e+04 1.78911e+04 1.77811e+02 3.43883e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66602e+04 -2.26316e+03 -2.59607e+05 6.15684e+02 -1.44092e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58359e+04 -8.82564e+04 -7.87698e+04 2.98866e+02 -4.41130e+01 Constr. rmsd 2.98817e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 251999 vol min/aver 0.303! load imb.: force 10.6% pme mesh/force 1.208 Step Time 252000 504.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65609e+03 2.40260e+04 1.77030e+04 2.02446e+02 3.55367e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.69069e+04 -2.56477e+03 -2.59730e+05 5.81378e+02 -1.44665e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57955e+04 -8.88697e+04 -7.87091e+04 2.98649e+02 1.37477e+02 Constr. rmsd 3.04136e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 252999 vol min/aver 0.283! load imb.: force 9.4% pme mesh/force 1.180 Step Time 253000 506.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60427e+03 2.44802e+04 1.78545e+04 1.89583e+02 3.40010e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65847e+04 -2.70618e+03 -2.58996e+05 5.92840e+02 -1.43996e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48447e+04 -8.91511e+04 -7.85359e+04 2.93560e+02 -1.38447e+02 Constr. rmsd 2.93605e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 253999 vol min/aver 0.280! load imb.: force 11.1% pme mesh/force 1.198 Step Time 254000 508.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69454e+03 2.45181e+04 1.78805e+04 1.76627e+02 3.43915e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63995e+04 -2.42592e+03 -2.59503e+05 6.12333e+02 -1.44208e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53277e+04 -8.88803e+04 -7.86765e+04 2.96146e+02 -2.10624e+02 Constr. rmsd 2.89806e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 254999 vol min/aver 0.287! load imb.: force 8.5% pme mesh/force 1.191 Step Time 255000 510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53611e+03 2.43521e+04 1.78173e+04 2.40912e+02 3.50032e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65091e+04 -2.63676e+03 -2.58746e+05 6.13953e+02 -1.43813e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50604e+04 -8.87528e+04 -7.85722e+04 2.94715e+02 1.63423e+02 Constr. rmsd 2.86658e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 255999 vol min/aver 0.290! load imb.: force 11.2% pme mesh/force 1.173 Step Time 256000 512.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42363e+03 2.45629e+04 1.78441e+04 1.92274e+02 3.44556e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66710e+04 -2.40102e+03 -2.58833e+05 5.86464e+02 -1.43508e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53915e+04 -8.81166e+04 -7.85505e+04 2.96487e+02 2.35430e+02 Constr. rmsd 3.03217e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 256999 vol min/aver 0.291! load imb.: force 8.9% pme mesh/force 1.170 Step Time 257000 514.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48346e+03 2.42253e+04 1.79967e+04 2.20956e+02 3.46451e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64538e+04 -2.26106e+03 -2.59619e+05 6.24135e+02 -1.44412e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57658e+04 -8.86460e+04 -7.85697e+04 2.98491e+02 4.37574e+02 Constr. rmsd 2.97799e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 257999 vol min/aver 0.268! load imb.: force 8.5% pme mesh/force 1.221 Step Time 258000 516.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31317e+03 2.43669e+04 1.79348e+04 2.01946e+02 3.44296e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61798e+04 -1.58951e+03 -2.59657e+05 5.84270e+02 -1.44222e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49812e+04 -8.92411e+04 -7.87604e+04 2.94291e+02 4.13727e+02 Constr. rmsd 2.86828e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 258999 vol min/aver 0.288! load imb.: force 8.8% pme mesh/force 1.202 Step Time 259000 518.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64736e+03 2.45377e+04 1.79136e+04 2.05556e+02 3.42764e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64597e+04 -2.41124e+03 -2.59215e+05 5.77315e+02 -1.43858e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51501e+04 -8.87074e+04 -7.86644e+04 2.95195e+02 -3.92704e+02 Constr. rmsd 2.97850e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 259999 vol min/aver 0.275! load imb.: force 9.9% pme mesh/force 1.218 Step Time 260000 520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43944e+03 2.48334e+04 1.78370e+04 1.97589e+02 3.35971e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63660e+04 -1.95429e+03 -2.59082e+05 6.31315e+02 -1.43372e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44662e+04 -8.89061e+04 -7.85624e+04 2.91535e+02 1.62370e+02 Constr. rmsd 2.99056e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 260999 vol min/aver 0.273! load imb.: force 9.1% pme mesh/force 1.150 Step Time 261000 522.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48479e+03 2.47061e+04 1.78724e+04 1.93778e+02 3.47927e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63600e+04 -2.33323e+03 -2.58158e+05 6.04362e+02 -1.42790e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51922e+04 -8.75979e+04 -7.84876e+04 2.95420e+02 2.81395e+02 Constr. rmsd 3.03043e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 261999 vol min/aver 0.269! load imb.: force 10.0% pme mesh/force 1.208 Step Time 262000 524.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63254e+03 2.42530e+04 1.78631e+04 2.10715e+02 3.36996e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63939e+04 -1.91797e+03 -2.59830e+05 6.00864e+02 -1.44424e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56479e+04 -8.87764e+04 -7.86642e+04 2.97860e+02 -5.10283e+02 Constr. rmsd 3.09844e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 262999 vol min/aver 0.281! load imb.: force 12.1% pme mesh/force 1.274 Step Time 263000 526.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54458e+03 2.43814e+04 1.80921e+04 1.77275e+02 3.43767e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67698e+04 -1.75835e+03 -2.60678e+05 5.94204e+02 -1.44440e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46412e+04 -8.97985e+04 -7.84550e+04 2.92471e+02 2.18679e+02 Constr. rmsd 3.05078e-06 DD step 263999 vol min/aver 0.293 load imb.: force 8.7% pme mesh/force 1.185 Step Time 264000 528.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29431e+03 2.41911e+04 1.77950e+04 1.79640e+02 3.43332e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64716e+04 -2.05854e+03 -2.59508e+05 5.78034e+02 -1.44623e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49780e+04 -8.96451e+04 -7.83798e+04 2.94274e+02 2.32852e+02 Constr. rmsd 3.04398e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 264999 vol min/aver 0.268! load imb.: force 9.2% pme mesh/force 1.207 Step Time 265000 530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46589e+03 2.43297e+04 1.77542e+04 2.02738e+02 3.51680e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66634e+04 -1.97603e+03 -2.59857e+05 6.20888e+02 -1.44279e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51910e+04 -8.90880e+04 -7.84146e+04 2.95414e+02 1.44585e+02 Constr. rmsd 3.05525e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 265999 vol min/aver 0.266! load imb.: force 8.1% pme mesh/force 1.143 Step Time 266000 532.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46177e+03 2.41531e+04 1.77142e+04 1.88799e+02 3.47077e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66422e+04 -1.33918e+03 -2.60112e+05 5.91019e+02 -1.44230e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55902e+04 -8.86394e+04 -7.83223e+04 2.97551e+02 3.71825e+02 Constr. rmsd 3.20596e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 266999 vol min/aver 0.266! load imb.: force 10.1% pme mesh/force 1.207 Step Time 267000 534.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38744e+03 2.44896e+04 1.78283e+04 1.89482e+02 3.43365e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64353e+04 -1.69594e+03 -2.59612e+05 6.26983e+02 -1.43917e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49649e+04 -8.89518e+04 -7.82812e+04 2.94204e+02 1.86436e+01 Constr. rmsd 2.97683e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 267999 vol min/aver 0.261! load imb.: force 8.2% pme mesh/force 1.153 Step Time 268000 536.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34770e+03 2.44052e+04 1.78087e+04 1.37565e+02 3.44552e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65258e+04 -2.24367e+03 -2.59057e+05 5.92792e+02 -1.44037e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59991e+04 -8.80384e+04 -7.82736e+04 2.99739e+02 2.33389e+02 Constr. rmsd 3.08242e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 268999 vol min/aver 0.267! load imb.: force 9.5% pme mesh/force 1.138 Step Time 269000 538.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68885e+03 2.38487e+04 1.79516e+04 1.80304e+02 3.40057e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67915e+04 -2.46750e+03 -2.59765e+05 6.24984e+02 -1.44746e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46397e+04 -9.01066e+04 -7.82022e+04 2.92463e+02 -4.04277e+02 Constr. rmsd 2.99160e-06 DD step 269999 vol min/aver 0.276 load imb.: force 12.0% pme mesh/force 1.090 Step Time 270000 540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61162e+03 2.40197e+04 1.77959e+04 1.53615e+02 3.37452e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63763e+04 -2.39148e+03 -2.59654e+05 6.09736e+02 -1.45104e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46308e+04 -9.04729e+04 -7.82778e+04 2.92415e+02 -4.12744e+02 Constr. rmsd 2.88852e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 270999 vol min/aver 0.276! load imb.: force 12.7% pme mesh/force 1.231 Step Time 271000 542.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52466e+03 2.40426e+04 1.78965e+04 2.11227e+02 3.50337e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67394e+04 -1.91952e+03 -2.60202e+05 6.47942e+02 -1.44556e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51401e+04 -8.94154e+04 -7.81691e+04 2.95142e+02 1.25413e+02 Constr. rmsd 3.04808e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 271999 vol min/aver 0.287! load imb.: force 9.4% pme mesh/force 1.209 Step Time 272000 544.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60528e+03 2.41991e+04 1.79258e+04 2.01726e+02 3.32401e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65912e+04 -2.82159e+03 -2.58781e+05 6.33397e+02 -1.44122e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49511e+04 -8.91710e+04 -7.81078e+04 2.94130e+02 -9.76909e+01 Constr. rmsd 3.05728e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 272999 vol min/aver 0.293! load imb.: force 10.2% pme mesh/force 1.211 Step Time 273000 546.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58765e+03 2.48568e+04 1.78178e+04 1.92712e+02 3.39438e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65272e+04 -2.31652e+03 -2.58837e+05 6.30663e+02 -1.43147e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55452e+04 -8.76015e+04 -7.81305e+04 2.97310e+02 -2.93440e+01 Constr. rmsd 3.07268e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 273999 vol min/aver 0.273! load imb.: force 9.0% pme mesh/force 1.241 Step Time 274000 548.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62764e+03 2.42736e+04 1.77171e+04 1.73569e+02 3.36746e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65052e+04 -2.48589e+03 -2.59004e+05 6.24261e+02 -1.44201e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54701e+04 -8.87309e+04 -7.82108e+04 2.96908e+02 1.59036e+02 Constr. rmsd 2.96522e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 274999 vol min/aver 0.285! load imb.: force 24.2% pme mesh/force 1.047 Step Time 275000 550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33131e+03 2.44797e+04 1.79085e+04 1.94842e+02 3.43302e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66454e+04 -2.31831e+03 -2.58866e+05 6.05553e+02 -1.43586e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54383e+04 -8.81480e+04 -7.81761e+04 2.96738e+02 -1.67404e+02 Constr. rmsd 3.06222e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 275999 vol min/aver 0.291! load imb.: force 10.4% pme mesh/force 1.209 Step Time 276000 552.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42187e+03 2.46048e+04 1.78062e+04 2.34808e+02 3.43307e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65993e+04 -2.27930e+03 -2.59223e+05 6.19395e+02 -1.43783e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54878e+04 -8.82949e+04 -7.80387e+04 2.97002e+02 1.11410e+02 Constr. rmsd 3.00815e-06 DD step 276999 vol min/aver 0.276 load imb.: force 11.0% pme mesh/force 1.183 Step Time 277000 554.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42318e+03 2.43702e+04 1.78541e+04 2.26492e+02 3.42298e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65346e+04 -3.35395e+03 -2.57970e+05 6.19189e+02 -1.43874e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53348e+04 -8.85387e+04 -7.79781e+04 2.96184e+02 -3.42774e+02 Constr. rmsd 2.93547e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 277999 vol min/aver 0.276! load imb.: force 10.5% pme mesh/force 1.219 Step Time 278000 556.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45701e+03 2.44279e+04 1.77509e+04 1.99021e+02 3.54951e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66744e+04 -2.28533e+03 -2.58390e+05 6.01310e+02 -1.43015e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61638e+04 -8.68515e+04 -7.80214e+04 3.00621e+02 3.31930e+01 Constr. rmsd 3.17688e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 278999 vol min/aver 0.263! load imb.: force 9.2% pme mesh/force 1.224 Step Time 279000 558.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53233e+03 2.45399e+04 1.78021e+04 1.80195e+02 3.45466e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65649e+04 -1.86992e+03 -2.58547e+05 6.16003e+02 -1.42726e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51819e+04 -8.75445e+04 -7.80270e+04 2.95365e+02 4.03485e+01 Constr. rmsd 2.95941e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 279999 vol min/aver 0.256! load imb.: force 9.4% pme mesh/force 1.208 Step Time 280000 560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46086e+03 2.48358e+04 1.79320e+04 2.05769e+02 3.41464e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65696e+04 -2.63197e+03 -2.58065e+05 6.42220e+02 -1.42636e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64488e+04 -8.61870e+04 -7.80924e+04 3.02146e+02 -9.78316e+01 Constr. rmsd 3.12373e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 280999 vol min/aver 0.263! load imb.: force 11.0% pme mesh/force 1.222 Step Time 281000 562.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60488e+03 2.44821e+04 1.77926e+04 1.78232e+02 3.32401e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65818e+04 -2.31070e+03 -2.58195e+05 5.91055e+02 -1.42951e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56331e+04 -8.73176e+04 -7.81080e+04 2.97780e+02 -5.54838e+02 Constr. rmsd 2.92944e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 281999 vol min/aver 0.264! load imb.: force 9.7% pme mesh/force 1.212 Step Time 282000 564.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51005e+03 2.44222e+04 1.78041e+04 2.08778e+02 3.42072e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66075e+04 -2.17477e+03 -2.58718e+05 5.89900e+02 -1.43329e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62709e+04 -8.70585e+04 -7.79723e+04 3.01194e+02 -8.14371e+01 Constr. rmsd 3.17373e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 282999 vol min/aver 0.268! load imb.: force 10.7% pme mesh/force 1.174 Step Time 283000 566.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37106e+03 2.44092e+04 1.76824e+04 1.65013e+02 3.44152e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65183e+04 -2.11154e+03 -2.59261e+05 5.97005e+02 -1.44188e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55718e+04 -8.86165e+04 -7.79052e+04 2.97452e+02 1.93008e+02 Constr. rmsd 3.01365e-06 DD step 283999 vol min/aver 0.263 load imb.: force 9.4% pme mesh/force 1.208 Step Time 284000 568.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37802e+03 2.45508e+04 1.76298e+04 1.78155e+02 3.42004e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65676e+04 -2.61204e+03 -2.58623e+05 5.84124e+02 -1.43927e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48127e+04 -8.91140e+04 -7.76794e+04 2.93389e+02 2.35764e+02 Constr. rmsd 2.92587e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 284999 vol min/aver 0.280! load imb.: force 8.1% pme mesh/force 1.220 Step Time 285000 570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60716e+03 2.41491e+04 1.76989e+04 1.88288e+02 3.26672e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62485e+04 -2.53822e+03 -2.58679e+05 6.02721e+02 -1.44456e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53000e+04 -8.91563e+04 -7.78050e+04 2.95998e+02 -2.18170e+02 Constr. rmsd 2.94811e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 285999 vol min/aver 0.290! load imb.: force 9.6% pme mesh/force 1.212 Step Time 286000 572.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48511e+03 2.42269e+04 1.78426e+04 1.74912e+02 3.45375e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63637e+04 -2.50285e+03 -2.58271e+05 5.82928e+02 -1.43644e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52607e+04 -8.83834e+04 -7.77693e+04 2.95787e+02 8.12551e-01 Constr. rmsd 3.03751e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 286999 vol min/aver 0.274! load imb.: force 9.2% pme mesh/force 1.240 Step Time 287000 574.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48643e+03 2.42540e+04 1.77734e+04 1.82426e+02 3.42253e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63697e+04 -2.03958e+03 -2.59335e+05 6.28763e+02 -1.44257e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50241e+04 -8.92328e+04 -7.77900e+04 2.94520e+02 3.35166e+01 Constr. rmsd 3.13468e-06 DD load balancing is limited by minimum cell size in dimension X Y DD step 287999 vol min/aver 0.250! load imb.: force 10.1% pme mesh/force 1.158 Step Time 288000 576.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48522e+03 2.47824e+04 1.77606e+04 1.76378e+02 3.45240e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62604e+04 -2.41821e+03 -2.58590e+05 6.43871e+02 -1.43446e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53276e+04 -8.81189e+04 -7.78685e+04 2.96145e+02 5.45204e+01 Constr. rmsd 3.13508e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 288999 vol min/aver 0.257! load imb.: force 11.7% pme mesh/force 1.212 Step Time 289000 578.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60341e+03 2.44110e+04 1.77406e+04 2.05979e+02 3.44700e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64874e+04 -2.07660e+03 -2.59211e+05 6.03878e+02 -1.43788e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56743e+04 -8.81139e+04 -7.77560e+04 2.98001e+02 1.05275e+02 Constr. rmsd 3.19450e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 289999 vol min/aver 0.271! load imb.: force 9.9% pme mesh/force 1.182 Step Time 290000 580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45033e+03 2.43879e+04 1.76925e+04 1.92023e+02 3.37689e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62605e+04 -1.72976e+03 -2.59891e+05 5.74915e+02 -1.44686e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53188e+04 -8.93673e+04 -7.75511e+04 2.96098e+02 6.25383e+02 Constr. rmsd 3.03705e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 290999 vol min/aver 0.268! load imb.: force 8.3% pme mesh/force 1.172 Step Time 291000 582.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59867e+03 2.46254e+04 1.77580e+04 2.17062e+02 3.40983e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62220e+04 -2.20414e+03 -2.59033e+05 6.61425e+02 -1.43745e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51060e+04 -8.86387e+04 -7.74286e+04 2.94959e+02 -7.95419e+01 Constr. rmsd 2.98888e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 291999 vol min/aver 0.270! load imb.: force 8.6% pme mesh/force 1.248 Step Time 292000 584.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50991e+03 2.45147e+04 1.77148e+04 1.92522e+02 3.36195e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66001e+04 -2.26506e+03 -2.59010e+05 6.08764e+02 -1.43773e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58380e+04 -8.79346e+04 -7.74446e+04 2.98877e+02 -1.12207e+02 Constr. rmsd 3.14790e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 292999 vol min/aver 0.272! load imb.: force 11.4% pme mesh/force 1.195 Step Time 293000 586.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49048e+03 2.41053e+04 1.79394e+04 1.95017e+02 3.46461e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64959e+04 -2.47147e+03 -2.59469e+05 6.08419e+02 -1.44641e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46115e+04 -9.00297e+04 -7.74539e+04 2.92312e+02 1.14012e+02 Constr. rmsd 3.07956e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 293999 vol min/aver 0.266! load imb.: force 9.1% pme mesh/force 1.211 Step Time 294000 588.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53922e+03 2.41991e+04 1.78049e+04 2.24516e+02 3.44100e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65091e+04 -1.88205e+03 -2.59996e+05 5.97395e+02 -1.44563e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43839e+04 -9.01791e+04 -7.74333e+04 2.91094e+02 1.45521e+02 Constr. rmsd 2.97403e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 294999 vol min/aver 0.260! load imb.: force 8.7% pme mesh/force 1.281 Step Time 295000 590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49627e+03 2.43831e+04 1.75471e+04 1.83394e+02 3.39627e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65902e+04 -2.28541e+03 -2.59838e+05 6.52052e+02 -1.44875e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56334e+04 -8.92418e+04 -7.76183e+04 2.97782e+02 -1.87594e+02 Constr. rmsd 3.03332e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 295999 vol min/aver 0.275! load imb.: force 8.7% pme mesh/force 1.164 Step Time 296000 592.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47711e+03 2.42622e+04 1.75436e+04 1.38555e+02 3.35628e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64933e+04 -2.50496e+03 -2.58523e+05 6.13848e+02 -1.44143e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56307e+04 -8.85119e+04 -7.76362e+04 2.97767e+02 -6.27701e+02 Constr. rmsd 3.06169e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 296999 vol min/aver 0.274! load imb.: force 26.6% pme mesh/force 1.034 Step Time 297000 594.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59879e+03 2.48467e+04 1.76686e+04 1.81213e+02 3.37651e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65814e+04 -1.70234e+03 -2.59044e+05 5.72908e+02 -1.42920e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55391e+04 -8.73814e+04 -7.73714e+04 2.97277e+02 1.24062e+02 Constr. rmsd 3.02339e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 297999 vol min/aver 0.273! load imb.: force 17.2% pme mesh/force 1.765 Step Time 298000 596.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38134e+03 2.44482e+04 1.76071e+04 1.85761e+02 3.37002e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65898e+04 -2.68435e+03 -2.58685e+05 6.43514e+02 -1.44143e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54412e+04 -8.87022e+04 -7.73770e+04 2.96753e+02 1.77197e+02 Constr. rmsd 3.05598e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 298999 vol min/aver 0.278! load imb.: force 9.6% pme mesh/force 1.231 Step Time 299000 598.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45996e+03 2.43207e+04 1.76679e+04 1.74196e+02 3.43978e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66478e+04 -1.49275e+03 -2.59416e+05 6.28372e+02 -1.43570e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58390e+04 -8.77312e+04 -7.74334e+04 2.98883e+02 -1.90106e+02 Constr. rmsd 3.20982e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 299999 vol min/aver 0.263! load imb.: force 10.1% pme mesh/force 1.206 Step Time 300000 600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52482e+03 2.45912e+04 1.77058e+04 1.65575e+02 3.38305e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66429e+04 -2.02222e+03 -2.59055e+05 6.61929e+02 -1.43402e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52099e+04 -8.81920e+04 -7.72676e+04 2.95515e+02 2.05179e+01 Constr. rmsd 3.07762e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 300999 vol min/aver 0.276! load imb.: force 9.3% pme mesh/force 1.190 Step Time 301000 602.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28761e+03 2.47239e+04 1.77244e+04 1.56550e+02 3.31863e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64215e+04 -2.04287e+03 -2.59043e+05 6.41194e+02 -1.43812e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52532e+04 -8.85590e+04 -7.72841e+04 2.95747e+02 -8.24711e+01 Constr. rmsd 3.09213e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 301999 vol min/aver 0.273! load imb.: force 10.4% pme mesh/force 1.228 Step Time 302000 604.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55737e+03 2.43808e+04 1.76676e+04 2.08741e+02 3.37595e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65908e+04 -2.81527e+03 -2.57925e+05 6.60451e+02 -1.43298e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55019e+04 -8.77964e+04 -7.73174e+04 2.97078e+02 -2.19501e+02 Constr. rmsd 3.01317e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 302999 vol min/aver 0.271! load imb.: force 13.4% pme mesh/force 1.179 Step Time 303000 606.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53594e+03 2.45970e+04 1.79079e+04 2.10607e+02 3.40453e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60627e+04 -2.10140e+03 -2.58667e+05 6.21759e+02 -1.43428e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56764e+04 -8.77514e+04 -7.73389e+04 2.98012e+02 -2.82651e+02 Constr. rmsd 2.91871e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 303999 vol min/aver 0.274! load imb.: force 9.1% pme mesh/force 1.169 Step Time 304000 608.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38666e+03 2.46673e+04 1.77315e+04 1.92490e+02 3.47679e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65196e+04 -1.80089e+03 -2.59420e+05 6.46903e+02 -1.43599e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54217e+04 -8.81777e+04 -7.72358e+04 2.96649e+02 3.44533e+02 Constr. rmsd 3.01768e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 304999 vol min/aver 0.276! load imb.: force 7.8% pme mesh/force 1.210 Step Time 305000 610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55173e+03 2.46975e+04 1.78658e+04 2.07019e+02 3.42926e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63666e+04 -2.21814e+03 -2.58764e+05 6.24331e+02 -1.43240e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50386e+04 -8.82010e+04 -7.71638e+04 2.94598e+02 1.13687e+02 Constr. rmsd 3.13072e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 305999 vol min/aver 0.271! load imb.: force 9.2% pme mesh/force 1.197 Step Time 306000 612.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42866e+03 2.45574e+04 1.77019e+04 2.11417e+02 3.43092e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62624e+04 -2.45133e+03 -2.57976e+05 6.56582e+02 -1.43178e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49113e+04 -8.82672e+04 -7.70819e+04 2.93917e+02 2.76371e+02 Constr. rmsd 2.92649e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 306999 vol min/aver 0.270! load imb.: force 12.5% pme mesh/force 1.171 Step Time 307000 614.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49540e+03 2.44165e+04 1.79394e+04 1.79618e+02 3.42835e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63183e+04 -2.57183e+03 -2.58219e+05 6.26521e+02 -1.43387e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47255e+04 -8.86612e+04 -7.69482e+04 2.92923e+02 -6.29468e+01 Constr. rmsd 3.03238e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 307999 vol min/aver 0.282! load imb.: force 8.3% pme mesh/force 1.165 Step Time 308000 616.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46711e+03 2.42976e+04 1.77611e+04 1.88095e+02 3.42010e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63310e+04 -2.75704e+03 -2.58271e+05 6.29964e+02 -1.43933e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52464e+04 -8.86865e+04 -7.69540e+04 2.95711e+02 -3.19765e+02 Constr. rmsd 3.02315e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 308999 vol min/aver 0.279! load imb.: force 7.1% pme mesh/force 1.170 Step Time 309000 618.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47413e+03 2.43252e+04 1.76655e+04 1.57366e+02 3.32715e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63400e+04 -2.06408e+03 -2.59362e+05 6.55239e+02 -1.44481e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55775e+04 -8.89036e+04 -7.68544e+04 2.97483e+02 -1.12003e+01 Constr. rmsd 3.09992e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 309999 vol min/aver 0.300! load imb.: force 10.4% pme mesh/force 1.197 Step Time 310000 620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39331e+03 2.44261e+04 1.77685e+04 2.38676e+02 3.42511e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63279e+04 -2.30329e+03 -2.58949e+05 5.79712e+02 -1.44093e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55064e+04 -8.85867e+04 -7.68718e+04 2.97102e+02 -1.27313e+01 Constr. rmsd 3.20078e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 310999 vol min/aver 0.295! load imb.: force 9.2% pme mesh/force 1.185 Step Time 311000 622.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64918e+03 2.45611e+04 1.77445e+04 1.84034e+02 3.40773e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62908e+04 -2.34346e+03 -2.58749e+05 6.26570e+02 -1.43628e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60481e+04 -8.75800e+04 -7.68454e+04 3.00002e+02 -1.99426e+02 Constr. rmsd 2.89185e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 311999 vol min/aver 0.298! load imb.: force 10.5% pme mesh/force 1.132 Step Time 312000 624.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50234e+03 2.46820e+04 1.78853e+04 1.82929e+02 3.49749e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64583e+04 -1.45952e+03 -2.59627e+05 6.25864e+02 -1.43253e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55508e+04 -8.77018e+04 -7.67676e+04 2.97340e+02 3.14413e+02 Constr. rmsd 3.01654e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 312999 vol min/aver 0.292! load imb.: force 7.5% pme mesh/force 1.227 Step Time 313000 626.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34173e+03 2.42906e+04 1.77226e+04 1.96447e+02 3.53764e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63928e+04 -1.88629e+03 -2.59358e+05 6.49263e+02 -1.44113e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58131e+04 -8.82997e+04 -7.67689e+04 2.98744e+02 4.26921e+02 Constr. rmsd 3.03834e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 313999 vol min/aver 0.287! load imb.: force 9.3% pme mesh/force 1.135 Step Time 314000 628.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47923e+03 2.41446e+04 1.76085e+04 2.16026e+02 3.34762e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64131e+04 -2.20466e+03 -2.58465e+05 6.05233e+02 -1.43856e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50285e+04 -8.88272e+04 -7.68416e+04 2.94544e+02 -3.00760e+02 Constr. rmsd 3.16706e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 314999 vol min/aver 0.276! load imb.: force 10.2% pme mesh/force 1.128 Step Time 315000 630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54948e+03 2.41705e+04 1.76532e+04 1.85758e+02 3.38871e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62867e+04 -2.19509e+03 -2.58752e+05 6.24569e+02 -1.44088e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50635e+04 -8.90249e+04 -7.66213e+04 2.94731e+02 -3.40113e+02 Constr. rmsd 2.96031e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 315999 vol min/aver 0.283! load imb.: force 10.5% pme mesh/force 1.196 Step Time 316000 632.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42110e+03 2.46341e+04 1.76146e+04 1.53672e+02 3.27951e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65688e+04 -2.27395e+03 -2.59069e+05 6.31579e+02 -1.44039e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50429e+04 -8.89966e+04 -7.66938e+04 2.94621e+02 -4.03416e+01 Constr. rmsd 2.99905e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 316999 vol min/aver 0.271! load imb.: force 11.1% pme mesh/force 1.177 Step Time 317000 634.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58640e+03 2.46380e+04 1.78684e+04 1.90036e+02 3.40597e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63868e+04 -2.30634e+03 -2.58788e+05 6.42281e+02 -1.43377e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56637e+04 -8.77132e+04 -7.65484e+04 2.97944e+02 -2.04938e+02 Constr. rmsd 2.90592e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 317999 vol min/aver 0.281! load imb.: force 9.5% pme mesh/force 1.170 Step Time 318000 636.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69103e+03 2.43473e+04 1.78491e+04 1.79757e+02 3.41675e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63840e+04 -2.34016e+03 -2.58832e+05 6.26387e+02 -1.43678e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57164e+04 -8.79611e+04 -7.64708e+04 2.98226e+02 -8.71392e+01 Constr. rmsd 3.08312e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 318999 vol min/aver 0.288! load imb.: force 24.9% pme mesh/force 1.035 Step Time 319000 638.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63278e+03 2.45784e+04 1.78178e+04 1.98850e+02 3.45954e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64735e+04 -2.08528e+03 -2.59118e+05 6.45014e+02 -1.43397e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53989e+04 -8.79981e+04 -7.64322e+04 2.96527e+02 1.54966e+02 Constr. rmsd 3.00511e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 319999 vol min/aver 0.277! load imb.: force 8.4% pme mesh/force 1.206 Step Time 320000 640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39334e+03 2.44819e+04 1.77772e+04 1.43721e+02 3.36505e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64409e+04 -2.19932e+03 -2.58518e+05 6.03782e+02 -1.43511e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57241e+04 -8.77869e+04 -7.64260e+04 2.98267e+02 2.26385e+02 Constr. rmsd 3.04006e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 320999 vol min/aver 0.293! load imb.: force 8.4% pme mesh/force 1.146 Step Time 321000 642.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53967e+03 2.44885e+04 1.76965e+04 1.70143e+02 3.42011e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64249e+04 -2.08225e+03 -2.59172e+05 6.16329e+02 -1.43898e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58276e+04 -8.80704e+04 -7.64386e+04 2.98822e+02 1.69456e+02 Constr. rmsd 2.96982e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 321999 vol min/aver 0.311! load imb.: force 8.2% pme mesh/force 1.148 Step Time 322000 644.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52506e+03 2.47259e+04 1.78261e+04 1.97830e+02 3.32524e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61971e+04 -2.52818e+03 -2.58068e+05 5.97245e+02 -1.43202e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60424e+04 -8.71593e+04 -7.65785e+04 2.99971e+02 -4.85346e+01 Constr. rmsd 2.94837e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 322999 vol min/aver 0.293! load imb.: force 13.4% pme mesh/force 1.108 Step Time 323000 646.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61986e+03 2.46487e+04 1.79314e+04 1.83897e+02 3.41833e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63668e+04 -2.41898e+03 -2.57793e+05 6.24663e+02 -1.42418e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52189e+04 -8.71996e+04 -7.66022e+04 2.95563e+02 -3.94805e+02 Constr. rmsd 3.05788e-06 DD step 323999 vol min/aver 0.293 load imb.: force 17.4% pme mesh/force 1.049 Step Time 324000 648.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55186e+03 2.40622e+04 1.77739e+04 2.18983e+02 3.37773e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64678e+04 -1.95182e+03 -2.58981e+05 6.48153e+02 -1.43832e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50020e+04 -8.88305e+04 -7.63836e+04 2.94402e+02 -2.92377e+02 Constr. rmsd 2.97157e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 324999 vol min/aver 0.299! load imb.: force 10.1% pme mesh/force 1.136 Step Time 325000 650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47407e+03 2.43903e+04 1.76750e+04 1.76436e+02 3.44398e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62866e+04 -2.77872e+03 -2.58638e+05 5.70802e+02 -1.44399e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58317e+04 -8.85675e+04 -7.62682e+04 2.98843e+02 2.67596e+02 Constr. rmsd 3.05149e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 325999 vol min/aver 0.274! load imb.: force 10.1% pme mesh/force 1.166 Step Time 326000 652.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66406e+03 2.47776e+04 1.76886e+04 1.54466e+02 3.32028e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62967e+04 -2.22936e+03 -2.58577e+05 5.94002e+02 -1.43310e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56652e+04 -8.76453e+04 -7.61409e+04 2.97952e+02 -1.13667e+02 Constr. rmsd 3.09359e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 326999 vol min/aver 0.260! load imb.: force 11.4% pme mesh/force 1.102 Step Time 327000 654.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41493e+03 2.45117e+04 1.77495e+04 1.90947e+02 3.34272e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62411e+04 -2.35376e+03 -2.59150e+05 5.97934e+02 -1.44454e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57692e+04 -8.86852e+04 -7.61350e+04 2.98509e+02 3.70565e+01 Constr. rmsd 3.15686e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 327999 vol min/aver 0.283! load imb.: force 9.3% pme mesh/force 1.395 Step Time 328000 656.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66000e+03 2.44010e+04 1.77587e+04 1.54197e+02 3.41276e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63889e+04 -1.98426e+03 -2.58782e+05 6.26270e+02 -1.43364e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53745e+04 -8.79900e+04 -7.61718e+04 2.96396e+02 -2.90806e+01 Constr. rmsd 3.03355e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 328999 vol min/aver 0.281! load imb.: force 9.1% pme mesh/force 1.146 Step Time 329000 658.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42508e+03 2.45257e+04 1.77378e+04 1.85996e+02 3.54010e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63296e+04 -1.19899e+03 -2.59372e+05 6.08209e+02 -1.43219e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55879e+04 -8.76309e+04 -7.61669e+04 2.97538e+02 3.41861e+02 Constr. rmsd 2.99740e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 329999 vol min/aver 0.273! load imb.: force 9.0% pme mesh/force 1.134 Step Time 330000 660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39132e+03 2.44267e+04 1.77076e+04 1.84252e+02 3.40778e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64858e+04 -2.25908e+03 -2.58658e+05 6.00212e+02 -1.43713e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57311e+04 -8.79822e+04 -7.62074e+04 2.98305e+02 2.99757e+02 Constr. rmsd 3.16533e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 330999 vol min/aver 0.280! load imb.: force 9.3% pme mesh/force 1.185 Step Time 331000 662.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57305e+03 2.42973e+04 1.78263e+04 2.03859e+02 3.33290e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63190e+04 -1.87498e+03 -2.59265e+05 6.47123e+02 -1.43940e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53726e+04 -8.85677e+04 -7.60508e+04 2.96386e+02 2.60137e+02 Constr. rmsd 2.96838e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 331999 vol min/aver 0.266! load imb.: force 9.2% pme mesh/force 1.151 Step Time 332000 664.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51443e+03 2.45471e+04 1.76768e+04 1.85339e+02 3.37782e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63308e+04 -2.81800e+03 -2.57853e+05 6.14779e+02 -1.43424e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57356e+04 -8.76882e+04 -7.59882e+04 2.98329e+02 -1.46781e+02 Constr. rmsd 2.95793e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 332999 vol min/aver 0.284! load imb.: force 9.6% pme mesh/force 1.169 Step Time 333000 666.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42593e+03 2.45944e+04 1.76283e+04 1.67111e+02 3.32834e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63293e+04 -2.69758e+03 -2.58223e+05 5.82768e+02 -1.43865e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48664e+04 -8.89982e+04 -7.60518e+04 2.93677e+02 6.20701e+01 Constr. rmsd 3.06288e-06 DD step 333999 vol min/aver 0.271 load imb.: force 7.3% pme mesh/force 1.157 Step Time 334000 668.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44908e+03 2.50312e+04 1.77458e+04 2.03606e+02 3.29485e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60406e+04 -2.42852e+03 -2.58170e+05 6.51844e+02 -1.43182e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59342e+04 -8.72473e+04 -7.59958e+04 2.99392e+02 2.22878e+02 Constr. rmsd 2.89926e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 334999 vol min/aver 0.274! load imb.: force 8.7% pme mesh/force 1.148 Step Time 335000 670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58376e+03 2.42003e+04 1.76973e+04 1.95227e+02 3.42258e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63281e+04 -2.37731e+03 -2.58765e+05 6.44929e+02 -1.44071e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58266e+04 -8.82441e+04 -7.60316e+04 2.98816e+02 -2.39288e+02 Constr. rmsd 3.11824e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 335999 vol min/aver 0.280! load imb.: force 12.2% pme mesh/force 1.141 Step Time 336000 672.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55431e+03 2.46525e+04 1.79126e+04 1.64940e+02 3.33277e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63919e+04 -2.30663e+03 -2.58930e+05 6.38408e+02 -1.43590e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58007e+04 -8.77889e+04 -7.60162e+04 2.98677e+02 -4.49624e+02 Constr. rmsd 2.95405e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 336999 vol min/aver 0.283! load imb.: force 8.3% pme mesh/force 1.177 Step Time 337000 674.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57633e+03 2.42140e+04 1.77323e+04 2.04437e+02 3.41602e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64733e+04 -2.21906e+03 -2.59574e+05 6.40454e+02 -1.44536e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48502e+04 -8.96859e+04 -7.58540e+04 2.93590e+02 -2.87775e+02 Constr. rmsd 2.97860e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 337999 vol min/aver 0.278! load imb.: force 9.0% pme mesh/force 1.161 Step Time 338000 676.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50267e+03 2.46006e+04 1.77354e+04 1.96660e+02 3.35563e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64152e+04 -2.05294e+03 -2.58747e+05 6.30367e+02 -1.43363e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57963e+04 -8.75667e+04 -7.58200e+04 2.98654e+02 8.03532e+00 Constr. rmsd 3.03803e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 338999 vol min/aver 0.280! load imb.: force 12.0% pme mesh/force 1.206 Step Time 339000 678.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44610e+03 2.43462e+04 1.78945e+04 1.80068e+02 3.37089e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62895e+04 -2.23566e+03 -2.59058e+05 6.10525e+02 -1.44156e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54919e+04 -8.86643e+04 -7.58626e+04 2.97025e+02 1.88649e+02 Constr. rmsd 3.16012e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 339999 vol min/aver 0.290! load imb.: force 11.0% pme mesh/force 1.200 Step Time 340000 680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57164e+03 2.40473e+04 1.77566e+04 1.51982e+02 3.32882e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64161e+04 -2.32976e+03 -2.58637e+05 6.20752e+02 -1.44073e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53516e+04 -8.87217e+04 -7.59171e+04 2.96274e+02 -1.52437e+02 Constr. rmsd 3.08841e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 340999 vol min/aver 0.287! load imb.: force 10.8% pme mesh/force 1.208 Step Time 341000 682.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47529e+03 2.40601e+04 1.76583e+04 2.10724e+02 3.33059e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64370e+04 -2.14474e+03 -2.59037e+05 6.24462e+02 -1.44385e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54252e+04 -8.89597e+04 -7.57499e+04 2.96668e+02 1.75292e+02 Constr. rmsd 2.93312e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 341999 vol min/aver 0.282! load imb.: force 10.1% pme mesh/force 1.285 Step Time 342000 684.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38993e+03 2.44470e+04 1.74801e+04 2.16772e+02 3.36644e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64904e+04 -1.97454e+03 -2.59637e+05 6.23320e+02 -1.44597e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52612e+04 -8.93361e+04 -7.55682e+04 2.95790e+02 -1.76204e+02 Constr. rmsd 3.07358e-06 DD step 342999 vol min/aver 0.271 load imb.: force 13.9% pme mesh/force 1.163 Step Time 343000 686.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48965e+03 2.43594e+04 1.79057e+04 1.80468e+02 3.45978e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61854e+04 -1.71553e+03 -2.59996e+05 6.06808e+02 -1.44524e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59665e+04 -8.85575e+04 -7.55197e+04 2.99565e+02 1.62989e+02 Constr. rmsd 3.07450e-06 DD step 343999 vol min/aver 0.279 load imb.: force 10.1% pme mesh/force 1.238 Step Time 344000 688.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54904e+03 2.43686e+04 1.76387e+04 1.85908e+02 3.41105e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65232e+04 -2.27448e+03 -2.59137e+05 6.11509e+02 -1.44123e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58584e+04 -8.82646e+04 -7.55022e+04 2.98986e+02 2.07458e+02 Constr. rmsd 2.97091e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 344999 vol min/aver 0.286! load imb.: force 11.3% pme mesh/force 1.196 Step Time 345000 690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51417e+03 2.39921e+04 1.76408e+04 1.95533e+02 3.26753e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62602e+04 -1.98670e+03 -2.59213e+05 5.85653e+02 -1.44744e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52908e+04 -8.94535e+04 -7.56473e+04 2.95948e+02 4.11686e+02 Constr. rmsd 3.06089e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 345999 vol min/aver 0.281! load imb.: force 9.1% pme mesh/force 1.246 Step Time 346000 692.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43633e+03 2.41678e+04 1.78045e+04 1.85640e+02 3.35354e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63662e+04 -1.82049e+03 -2.59868e+05 6.13057e+02 -1.44762e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49774e+04 -8.97844e+04 -7.54676e+04 2.94270e+02 -2.18810e+02 Constr. rmsd 2.91516e-06 DD step 346999 vol min/aver 0.296 load imb.: force 12.8% pme mesh/force 1.153 Step Time 347000 694.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45632e+03 2.41525e+04 1.77755e+04 1.65057e+02 3.27639e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62600e+04 -1.71957e+03 -2.60510e+05 6.07563e+02 -1.45536e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61418e+04 -8.93944e+04 -7.53823e+04 3.00503e+02 -2.22706e+02 Constr. rmsd 2.96720e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 347999 vol min/aver 0.293! load imb.: force 14.4% pme mesh/force 1.262 Step Time 348000 696.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49837e+03 2.43103e+04 1.76853e+04 1.98952e+02 3.45354e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67637e+04 -1.25108e+03 -2.61480e+05 6.27133e+02 -1.45194e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50896e+04 -9.01041e+04 -7.52569e+04 2.94871e+02 3.16925e+02 Constr. rmsd 2.90883e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 348999 vol min/aver 0.281! load imb.: force 11.3% pme mesh/force 1.197 Step Time 349000 698.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46045e+03 2.44886e+04 1.77600e+04 1.94098e+02 3.34536e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66493e+04 -2.24313e+03 -2.58866e+05 6.34444e+02 -1.43577e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50215e+04 -8.85555e+04 -7.53623e+04 2.94507e+02 1.39976e+02 Constr. rmsd 2.90549e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 349999 vol min/aver 0.275! load imb.: force 10.7% pme mesh/force 1.194 Step Time 350000 700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60627e+03 2.46467e+04 1.77139e+04 2.09033e+02 3.52270e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66547e+04 -2.67449e+03 -2.57856e+05 6.03159e+02 -1.42574e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56838e+04 -8.68906e+04 -7.53159e+04 2.98052e+02 5.82755e+01 Constr. rmsd 3.09793e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 350999 vol min/aver 0.277! load imb.: force 9.5% pme mesh/force 1.153 Step Time 351000 702.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46770e+03 2.45927e+04 1.78223e+04 1.75946e+02 3.33975e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.68563e+04 -2.71129e+03 -2.58420e+05 6.23133e+02 -1.43254e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63673e+04 -8.68866e+04 -7.52171e+04 3.01710e+02 4.71475e+01 Constr. rmsd 3.05456e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 351999 vol min/aver 0.279! load imb.: force 11.0% pme mesh/force 1.191 Step Time 352000 704.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58256e+03 2.42779e+04 1.75585e+04 1.93731e+02 3.42406e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.69051e+04 -2.06403e+03 -2.59217e+05 6.00582e+02 -1.43738e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63263e+04 -8.74119e+04 -7.51540e+04 3.01491e+02 -1.56505e+02 Constr. rmsd 3.18631e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 352999 vol min/aver 0.274! load imb.: force 13.9% pme mesh/force 1.117 Step Time 353000 706.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64026e+03 2.45271e+04 1.75911e+04 2.16670e+02 3.33211e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.68291e+04 -2.00132e+03 -2.59729e+05 6.02654e+02 -1.43991e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55666e+04 -8.84246e+04 -7.49903e+04 2.97424e+02 2.00863e+02 Constr. rmsd 3.11507e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 353999 vol min/aver 0.274! load imb.: force 12.7% pme mesh/force 1.198 Step Time 354000 708.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37353e+03 2.44041e+04 1.77374e+04 1.96599e+02 3.39508e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67391e+04 -1.81872e+03 -2.60100e+05 6.22355e+02 -1.44450e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51778e+04 -8.92723e+04 -7.49586e+04 2.95344e+02 5.52236e+02 Constr. rmsd 2.88385e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 354999 vol min/aver 0.292! load imb.: force 8.2% pme mesh/force 1.227 Step Time 355000 710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52155e+03 2.38668e+04 1.75839e+04 2.00494e+02 3.34874e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67066e+04 -1.66776e+03 -2.60024e+05 5.83534e+02 -1.44880e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48681e+04 -9.00115e+04 -7.50287e+04 2.93686e+02 1.35948e+02 Constr. rmsd 3.05233e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 355999 vol min/aver 0.285! load imb.: force 10.7% pme mesh/force 1.251 Step Time 356000 712.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65702e+03 2.46412e+04 1.77174e+04 2.01012e+02 3.40067e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67008e+04 -1.41000e+03 -2.60005e+05 6.09339e+02 -1.43488e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50217e+04 -8.84659e+04 -7.48505e+04 2.94508e+02 2.72923e+02 Constr. rmsd 2.97990e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 356999 vol min/aver 0.287! load imb.: force 10.4% pme mesh/force 1.141 Step Time 357000 714.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49912e+03 2.45335e+04 1.80041e+04 2.14374e+02 3.33485e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.68195e+04 -1.92012e+03 -2.59688e+05 6.41002e+02 -1.43562e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51712e+04 -8.83906e+04 -7.49064e+04 2.95308e+02 5.15482e+02 Constr. rmsd 3.05505e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 357999 vol min/aver 0.294! load imb.: force 10.8% pme mesh/force 1.170 Step Time 358000 716.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39073e+03 2.38677e+04 1.77878e+04 1.58033e+02 3.34253e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67298e+04 -2.24146e+03 -2.59843e+05 6.28727e+02 -1.45180e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53161e+04 -8.98636e+04 -7.49251e+04 2.96083e+02 2.64142e+02 Constr. rmsd 3.09393e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 358999 vol min/aver 0.290! load imb.: force 10.0% pme mesh/force 1.176 Step Time 359000 718.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37082e+03 2.42629e+04 1.78516e+04 2.08254e+02 3.44339e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65971e+04 -1.96302e+03 -2.60067e+05 6.14798e+02 -1.44681e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51125e+04 -8.95684e+04 -7.49500e+04 2.94994e+02 8.85853e+01 Constr. rmsd 2.98797e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 359999 vol min/aver 0.296! load imb.: force 10.2% pme mesh/force 1.164 Step Time 360000 720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47614e+03 2.41958e+04 1.77113e+04 1.44343e+02 3.35678e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65560e+04 -1.79194e+03 -2.60405e+05 6.37785e+02 -1.45119e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46225e+04 -9.04963e+04 -7.48990e+04 2.92371e+02 2.27341e+02 Constr. rmsd 3.05726e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 360999 vol min/aver 0.305! load imb.: force 12.8% pme mesh/force 1.196 Step Time 361000 722.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40652e+03 2.40956e+04 1.77249e+04 1.90293e+02 3.43455e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67170e+04 -1.45608e+03 -2.60717e+05 6.30701e+02 -1.44974e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48081e+04 -9.01656e+04 -7.48865e+04 2.93365e+02 2.62850e+02 Constr. rmsd 3.03965e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 361999 vol min/aver 0.297! load imb.: force 8.6% pme mesh/force 1.188 Step Time 362000 724.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54235e+03 2.42675e+04 1.76482e+04 2.21155e+02 3.37522e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67605e+04 -1.80711e+03 -2.61385e+05 6.65759e+02 -1.45711e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45334e+04 -9.11780e+04 -7.47089e+04 2.91894e+02 -1.69805e+02 Constr. rmsd 2.98190e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 362999 vol min/aver 0.287! load imb.: force 9.3% pme mesh/force 1.188 Step Time 363000 726.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36531e+03 2.39171e+04 1.77013e+04 1.95591e+02 3.42204e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.69157e+04 -1.96334e+03 -2.60865e+05 5.88400e+02 -1.45723e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52212e+04 -9.05015e+04 -7.47718e+04 2.95576e+02 -1.81903e+01 Constr. rmsd 3.02858e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 363999 vol min/aver 0.289! load imb.: force 9.5% pme mesh/force 1.164 Step Time 364000 728.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30038e+03 2.43313e+04 1.76646e+04 1.91237e+02 3.44418e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67190e+04 -1.29791e+03 -2.61020e+05 6.20222e+02 -1.45047e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57580e+04 -8.92895e+04 -7.46998e+04 2.98449e+02 7.48064e+02 Constr. rmsd 3.01255e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 364999 vol min/aver 0.308! load imb.: force 11.5% pme mesh/force 1.150 Step Time 365000 730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53925e+03 2.40922e+04 1.79499e+04 1.54266e+02 3.43033e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67005e+04 -2.84538e+03 -2.58996e+05 5.73158e+02 -1.44402e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50320e+04 -8.93696e+04 -7.45117e+04 2.94563e+02 -3.66828e+02 Constr. rmsd 2.98197e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 365999 vol min/aver 0.288! load imb.: force 20.6% pme mesh/force 1.097 Step Time 366000 732.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54422e+03 2.43220e+04 1.76385e+04 1.96189e+02 3.35617e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67434e+04 -1.89960e+03 -2.59924e+05 5.92814e+02 -1.44430e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53945e+04 -8.90359e+04 -7.45295e+04 2.96503e+02 -6.13987e+01 Constr. rmsd 2.94860e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 366999 vol min/aver 0.283! load imb.: force 11.4% pme mesh/force 1.184 Step Time 367000 734.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44476e+03 2.45383e+04 1.78176e+04 1.83620e+02 3.43401e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64639e+04 -2.11528e+03 -2.59175e+05 5.86369e+02 -1.43822e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54191e+04 -8.84030e+04 -7.46198e+04 2.96635e+02 1.52132e+02 Constr. rmsd 3.00896e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 367999 vol min/aver 0.285! load imb.: force 9.8% pme mesh/force 1.158 Step Time 368000 736.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70483e+03 2.43236e+04 1.76497e+04 1.65071e+02 3.34281e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64148e+04 -2.37925e+03 -2.59157e+05 6.09707e+02 -1.44326e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53037e+04 -8.90221e+04 -7.46424e+04 2.96017e+02 -4.05871e+02 Constr. rmsd 3.05656e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 368999 vol min/aver 0.269! load imb.: force 25.8% pme mesh/force 1.029 Step Time 369000 738.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46152e+03 2.45457e+04 1.77111e+04 1.94015e+02 3.41037e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63060e+04 -2.38293e+03 -2.58432e+05 6.15324e+02 -1.43571e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54701e+04 -8.81012e+04 -7.47007e+04 2.96908e+02 -2.61852e+02 Constr. rmsd 3.05495e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 369999 vol min/aver 0.280! load imb.: force 11.5% pme mesh/force 1.140 Step Time 370000 740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29365e+03 2.40035e+04 1.77538e+04 1.80058e+02 3.56058e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64755e+04 -2.42018e+03 -2.59284e+05 6.26445e+02 -1.44811e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56274e+04 -8.91832e+04 -7.45830e+04 2.97750e+02 2.37133e+02 Constr. rmsd 3.18068e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 370999 vol min/aver 0.273! load imb.: force 10.8% pme mesh/force 1.189 Step Time 371000 742.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41787e+03 2.44500e+04 1.77358e+04 1.71576e+02 3.44672e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66277e+04 -1.90830e+03 -2.60138e+05 6.61846e+02 -1.44535e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47640e+04 -8.97711e+04 -7.44381e+04 2.93128e+02 8.50009e+01 Constr. rmsd 2.99962e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 371999 vol min/aver 0.264! load imb.: force 10.6% pme mesh/force 1.201 Step Time 372000 744.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48219e+03 2.46727e+04 1.77867e+04 1.89569e+02 3.51189e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65286e+04 -1.99854e+03 -2.59861e+05 6.06919e+02 -1.44081e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56201e+04 -8.84614e+04 -7.43795e+04 2.97711e+02 8.83015e+01 Constr. rmsd 2.94918e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 372999 vol min/aver 0.278! load imb.: force 10.2% pme mesh/force 1.162 Step Time 373000 746.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50020e+03 2.44650e+04 1.77045e+04 1.92719e+02 3.50246e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66932e+04 -2.52476e+03 -2.58964e+05 6.50882e+02 -1.43780e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56852e+04 -8.80944e+04 -7.45208e+04 2.98059e+02 4.04310e+01 Constr. rmsd 3.06722e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 373999 vol min/aver 0.281! load imb.: force 14.8% pme mesh/force 1.085 Step Time 374000 748.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64655e+03 2.44456e+04 1.74972e+04 1.78582e+02 3.34474e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66709e+04 -2.35634e+03 -2.59197e+05 6.31445e+02 -1.44138e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50906e+04 -8.90474e+04 -7.44781e+04 2.94877e+02 -1.76725e+02 Constr. rmsd 3.09269e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 374999 vol min/aver 0.274! load imb.: force 8.1% pme mesh/force 1.185 Step Time 375000 750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53395e+03 2.48992e+04 1.78690e+04 1.87319e+02 3.48220e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66369e+04 -2.50539e+03 -2.58731e+05 6.26463e+02 -1.43002e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52115e+04 -8.77903e+04 -7.43188e+04 2.95523e+02 1.82712e+02 Constr. rmsd 2.97271e-06 DD step 375999 vol min/aver 0.261 load imb.: force 10.7% pme mesh/force 1.185 Step Time 376000 752.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47721e+03 2.42797e+04 1.77864e+04 2.00744e+02 3.40162e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64491e+04 -1.86653e+03 -2.59055e+05 5.55222e+02 -1.43772e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56825e+04 -8.80894e+04 -7.42459e+04 2.98045e+02 1.00026e+02 Constr. rmsd 3.05409e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 376999 vol min/aver 0.296! load imb.: force 10.1% pme mesh/force 1.201 Step Time 377000 754.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41542e+03 2.46679e+04 1.76348e+04 2.01879e+02 3.43654e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64121e+04 -1.83222e+03 -2.60142e+05 5.92807e+02 -1.44612e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53859e+04 -8.92264e+04 -7.41894e+04 2.96457e+02 -4.37014e+00 Constr. rmsd 3.10092e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 377999 vol min/aver 0.284! load imb.: force 10.5% pme mesh/force 1.161 Step Time 378000 756.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69898e+03 2.43732e+04 1.78998e+04 1.87678e+02 3.47011e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65813e+04 -2.56002e+03 -2.59431e+05 6.26782e+02 -1.44153e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57627e+04 -8.83900e+04 -7.40891e+04 2.98474e+02 -2.53384e+02 Constr. rmsd 3.04718e-06 DD step 378999 vol min/aver 0.292 load imb.: force 11.7% pme mesh/force 1.228 Step Time 379000 758.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45392e+03 2.42164e+04 1.78600e+04 1.72821e+02 3.51517e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.68228e+04 -2.59444e+03 -2.60121e+05 5.97884e+02 -1.45077e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45154e+04 -9.05615e+04 -7.39593e+04 2.91798e+02 -4.64703e+01 Constr. rmsd 3.13518e-06 DD step 379999 vol min/aver 0.296 load imb.: force 9.7% pme mesh/force 1.187 Step Time 380000 760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40936e+03 2.46119e+04 1.76269e+04 2.31779e+02 3.40232e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65962e+04 -2.34330e+03 -2.59690e+05 5.82194e+02 -1.44573e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51924e+04 -8.93802e+04 -7.40362e+04 2.95421e+02 2.27659e+02 Constr. rmsd 2.97993e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 380999 vol min/aver 0.299! load imb.: force 10.5% pme mesh/force 1.182 Step Time 381000 762.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.83843e+03 2.44000e+04 1.75638e+04 1.86124e+02 3.45895e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65937e+04 -2.37801e+03 -2.58980e+05 5.99431e+02 -1.43718e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51853e+04 -8.85324e+04 -7.40042e+04 2.95384e+02 -2.39539e+02 Constr. rmsd 2.91203e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 381999 vol min/aver 0.280! load imb.: force 8.4% pme mesh/force 1.200 Step Time 382000 764.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60478e+03 2.45170e+04 1.76218e+04 1.67673e+02 3.42375e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64447e+04 -2.05352e+03 -2.59813e+05 5.72067e+02 -1.44515e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44548e+04 -9.00602e+04 -7.38413e+04 2.91473e+02 2.10292e+02 Constr. rmsd 2.93614e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 382999 vol min/aver 0.280! load imb.: force 9.7% pme mesh/force 1.159 Step Time 383000 766.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54267e+03 2.44400e+04 1.80111e+04 2.22990e+02 3.45845e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65366e+04 -1.72164e+03 -2.60113e+05 5.65242e+02 -1.44058e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57925e+04 -8.82654e+04 -7.37764e+04 2.98634e+02 5.95201e+02 Constr. rmsd 3.11863e-06 DD step 383999 vol min/aver 0.269 load imb.: force 10.0% pme mesh/force 1.134 Step Time 384000 768.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52238e+03 2.40633e+04 1.78658e+04 1.84455e+02 3.37980e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63702e+04 -2.05775e+03 -2.59463e+05 5.99430e+02 -1.44535e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56435e+04 -8.88919e+04 -7.39630e+04 2.97836e+02 -2.33978e+02 Constr. rmsd 3.11891e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 384999 vol min/aver 0.289! load imb.: force 7.1% pme mesh/force 1.188 Step Time 385000 770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31451e+03 2.39848e+04 1.76077e+04 1.47775e+02 3.43782e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65975e+04 -2.58039e+03 -2.59351e+05 5.81507e+02 -1.45260e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59076e+04 -8.93523e+04 -7.39634e+04 2.99250e+02 -1.97025e+02 Constr. rmsd 3.00933e-06 DD step 385999 vol min/aver 0.260 load imb.: force 9.5% pme mesh/force 1.141 Step Time 386000 772.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43449e+03 2.41591e+04 1.78544e+04 1.54893e+02 3.52020e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67138e+04 -2.45357e+03 -2.59417e+05 6.08449e+02 -1.44425e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53164e+04 -8.91089e+04 -7.38710e+04 2.96085e+02 3.35761e+02 Constr. rmsd 2.97673e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 386999 vol min/aver 0.269! load imb.: force 8.9% pme mesh/force 1.186 Step Time 387000 774.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51258e+03 2.44537e+04 1.78659e+04 1.54870e+02 3.33786e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65929e+04 -1.97720e+03 -2.59867e+05 6.07440e+02 -1.44319e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46776e+04 -8.96415e+04 -7.37863e+04 2.92666e+02 1.32961e+02 Constr. rmsd 3.07818e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 387999 vol min/aver 0.292! load imb.: force 11.8% pme mesh/force 1.144 Step Time 388000 776.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58646e+03 2.46819e+04 1.78157e+04 2.08911e+02 3.39644e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67849e+04 -2.10786e+03 -2.59988e+05 6.06866e+02 -1.44015e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51407e+04 -8.88738e+04 -7.35873e+04 2.95145e+02 6.13699e+00 Constr. rmsd 2.92379e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 388999 vol min/aver 0.290! load imb.: force 10.1% pme mesh/force 1.194 Step Time 389000 778.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60612e+03 2.42602e+04 1.78145e+04 1.97137e+02 3.43255e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.68222e+04 -2.40701e+03 -2.59522e+05 5.87114e+02 -1.44209e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54961e+04 -8.87132e+04 -7.36234e+04 2.97047e+02 -2.21989e+02 Constr. rmsd 3.08101e-06 DD step 389999 vol min/aver 0.278 load imb.: force 9.2% pme mesh/force 1.199 Step Time 390000 780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45579e+03 2.42259e+04 1.78052e+04 1.93366e+02 3.43143e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.69062e+04 -2.55674e+03 -2.59638e+05 6.29462e+02 -1.44547e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49984e+04 -8.95489e+04 -7.36019e+04 2.94383e+02 -1.48537e+02 Constr. rmsd 2.97549e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 390999 vol min/aver 0.281! load imb.: force 9.0% pme mesh/force 1.183 Step Time 391000 782.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39749e+03 2.44859e+04 1.78474e+04 1.87832e+02 3.51735e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66538e+04 -2.17457e+03 -2.60318e+05 5.89359e+02 -1.44813e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43869e+04 -9.04262e+04 -7.34837e+04 2.91110e+02 -1.23792e+02 Constr. rmsd 3.07680e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 391999 vol min/aver 0.277! load imb.: force 7.5% pme mesh/force 1.190 Step Time 392000 784.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53292e+03 2.42748e+04 1.79235e+04 1.96101e+02 3.30695e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.68832e+04 -2.02623e+03 -2.60726e+05 6.11642e+02 -1.45023e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46042e+04 -9.04187e+04 -7.36309e+04 2.92273e+02 -1.82413e+02 Constr. rmsd 3.09870e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 392999 vol min/aver 0.268! load imb.: force 8.6% pme mesh/force 1.197 Step Time 393000 786.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72740e+03 2.40981e+04 1.77850e+04 1.63969e+02 3.39081e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66295e+04 -1.27207e+03 -2.59804e+05 5.88142e+02 -1.43694e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46902e+04 -8.90033e+04 -7.36418e+04 2.92733e+02 -5.73954e+01 Constr. rmsd 2.95108e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 393999 vol min/aver 0.274! load imb.: force 9.6% pme mesh/force 1.205 Step Time 394000 788.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55389e+03 2.46831e+04 1.78832e+04 1.80920e+02 3.40184e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67488e+04 -1.86612e+03 -2.59672e+05 5.80445e+02 -1.43506e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57610e+04 -8.77452e+04 -7.36144e+04 2.98465e+02 2.25613e+02 Constr. rmsd 3.04372e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 394999 vol min/aver 0.278! load imb.: force 11.6% pme mesh/force 1.200 Step Time 395000 790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43541e+03 2.44188e+04 1.77991e+04 1.59802e+02 3.36533e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66976e+04 -2.61656e+03 -2.58680e+05 6.03572e+02 -1.43817e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53790e+04 -8.84377e+04 -7.36298e+04 2.96420e+02 -1.60207e+02 Constr. rmsd 3.09574e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 395999 vol min/aver 0.257! load imb.: force 9.4% pme mesh/force 1.327 Step Time 396000 792.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42629e+03 2.43082e+04 1.78144e+04 2.04215e+02 3.51365e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67464e+04 -2.66115e+03 -2.58509e+05 6.42948e+02 -1.43514e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55230e+04 -8.79909e+04 -7.36074e+04 2.97191e+02 4.95372e+02 Constr. rmsd 3.15023e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 396999 vol min/aver 0.269! load imb.: force 10.2% pme mesh/force 1.193 Step Time 397000 794.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47414e+03 2.43134e+04 1.78369e+04 1.62412e+02 3.46204e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.68569e+04 -1.71945e+03 -2.59537e+05 6.05985e+02 -1.43545e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47377e+04 -8.88073e+04 -7.35281e+04 2.92988e+02 6.07263e+02 Constr. rmsd 2.99538e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 397999 vol min/aver 0.256! load imb.: force 11.8% pme mesh/force 1.186 Step Time 398000 796.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43956e+03 2.40354e+04 1.78707e+04 1.57758e+02 3.51068e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.69905e+04 -3.10767e+03 -2.57794e+05 5.93824e+02 -1.43304e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51018e+04 -8.82018e+04 -7.35151e+04 2.94936e+02 1.00022e+02 Constr. rmsd 3.05892e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 398999 vol min/aver 0.254! load imb.: force 10.4% pme mesh/force 1.352 Step Time 399000 798.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47480e+03 2.41127e+04 1.77845e+04 1.75241e+02 3.36723e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67652e+04 -2.81558e+03 -2.58491e+05 6.25464e+02 -1.44001e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46624e+04 -8.93386e+04 -7.35878e+04 2.92584e+02 -1.94383e+02 Constr. rmsd 3.04633e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 399999 vol min/aver 0.271! load imb.: force 11.4% pme mesh/force 1.180 Step Time 400000 800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50095e+03 2.43140e+04 1.78307e+04 2.29652e+02 3.49923e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66978e+04 -2.70323e+03 -2.58743e+05 6.14892e+02 -1.43759e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54272e+04 -8.83319e+04 -7.35438e+04 2.96678e+02 2.88107e+02 Constr. rmsd 2.99917e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 400999 vol min/aver 0.267! load imb.: force 8.1% pme mesh/force 1.178 Step Time 401000 802.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47259e+03 2.47950e+04 1.77815e+04 1.88398e+02 3.31735e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67726e+04 -1.76675e+03 -2.60152e+05 6.19371e+02 -1.43972e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54769e+04 -8.84955e+04 -7.33873e+04 2.96944e+02 3.33120e+02 Constr. rmsd 2.96527e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 401999 vol min/aver 0.264! load imb.: force 9.5% pme mesh/force 1.368 Step Time 402000 804.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52587e+03 2.44469e+04 1.77466e+04 1.84193e+02 3.45008e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.68268e+04 -2.73125e+03 -2.58900e+05 6.23759e+02 -1.43827e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58032e+04 -8.80241e+04 -7.32741e+04 2.98691e+02 -9.26596e+01 Constr. rmsd 3.03723e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 402999 vol min/aver 0.271! load imb.: force 9.0% pme mesh/force 1.241 Step Time 403000 806.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63110e+03 2.45736e+04 1.76322e+04 1.55434e+02 3.30499e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65925e+04 -1.72676e+03 -2.59943e+05 5.81185e+02 -1.44198e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53707e+04 -8.88278e+04 -7.32616e+04 2.96376e+02 -2.90259e+02 Constr. rmsd 2.98991e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 403999 vol min/aver 0.263! load imb.: force 9.0% pme mesh/force 1.143 Step Time 404000 808.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45505e+03 2.46156e+04 1.77052e+04 1.92768e+02 3.34914e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66647e+04 -1.86289e+03 -2.59857e+05 6.09471e+02 -1.44128e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50748e+04 -8.90534e+04 -7.31485e+04 2.94792e+02 -1.91910e+02 Constr. rmsd 3.01456e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 404999 vol min/aver 0.280! load imb.: force 13.0% pme mesh/force 1.188 Step Time 405000 810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48146e+03 2.42944e+04 1.76011e+04 2.02624e+02 3.32203e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.69237e+04 -1.82077e+03 -2.59864e+05 5.93307e+02 -1.44267e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52256e+04 -8.90410e+04 -7.32446e+04 2.95599e+02 1.20639e+02 Constr. rmsd 3.08812e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 405999 vol min/aver 0.271! load imb.: force 8.7% pme mesh/force 1.192 Step Time 406000 812.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53580e+03 2.45592e+04 1.77867e+04 2.01904e+02 3.42394e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67376e+04 -2.18492e+03 -2.59589e+05 5.89478e+02 -1.43939e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53567e+04 -8.85827e+04 -7.31415e+04 2.96301e+02 2.98528e+01 Constr. rmsd 3.14831e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 406999 vol min/aver 0.282! load imb.: force 10.2% pme mesh/force 1.191 Step Time 407000 814.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52447e+03 2.41917e+04 1.77157e+04 1.83639e+02 3.47582e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.68625e+04 -2.40707e+03 -2.59326e+05 6.01986e+02 -1.44177e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55337e+04 -8.86435e+04 -7.30159e+04 2.97248e+02 2.29956e+02 Constr. rmsd 3.22262e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 407999 vol min/aver 0.280! load imb.: force 13.1% pme mesh/force 1.175 Step Time 408000 816.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35794e+03 2.46619e+04 1.76590e+04 1.62024e+02 3.49565e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65910e+04 -2.84406e+03 -2.58537e+05 6.19301e+02 -1.43834e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52540e+04 -8.85799e+04 -7.30417e+04 2.95751e+02 3.70720e+02 Constr. rmsd 3.06502e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 408999 vol min/aver 0.305! load imb.: force 12.1% pme mesh/force 1.159 Step Time 409000 818.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56088e+03 2.43540e+04 1.77441e+04 1.69801e+02 3.47751e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66963e+04 -2.06229e+03 -2.59136e+05 6.12747e+02 -1.43583e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53378e+04 -8.82455e+04 -7.29207e+04 2.96200e+02 1.69177e+02 Constr. rmsd 2.86470e-06 DD step 409999 vol min/aver 0.286 load imb.: force 10.1% pme mesh/force 1.180 Step Time 410000 820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55498e+03 2.44535e+04 1.77346e+04 1.82183e+02 3.49077e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67936e+04 -1.55410e+03 -2.60214e+05 5.78160e+02 -1.43980e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48351e+04 -8.91452e+04 -7.28674e+04 2.93509e+02 3.08778e+02 Constr. rmsd 3.13950e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 410999 vol min/aver 0.266! load imb.: force 10.3% pme mesh/force 1.237 Step Time 411000 822.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42397e+03 2.47735e+04 1.76519e+04 1.91347e+02 3.42953e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.68026e+04 -2.46629e+03 -2.59195e+05 5.99672e+02 -1.43788e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52166e+04 -8.85718e+04 -7.27610e+04 2.95551e+02 2.49832e+02 Constr. rmsd 2.96977e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 411999 vol min/aver 0.271! load imb.: force 8.2% pme mesh/force 1.234 Step Time 412000 824.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50191e+03 2.47113e+04 1.78478e+04 1.81634e+02 3.38493e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.68804e+04 -2.16788e+03 -2.59036e+05 6.13114e+02 -1.43083e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54654e+04 -8.76172e+04 -7.26941e+04 2.96883e+02 3.83355e+02 Constr. rmsd 2.91766e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 412999 vol min/aver 0.280! load imb.: force 9.0% pme mesh/force 1.268 Step Time 413000 826.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.73193e+03 2.46635e+04 1.77198e+04 1.65296e+02 3.39189e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67614e+04 -2.69225e+03 -2.58495e+05 6.03857e+02 -1.43150e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52691e+04 -8.78807e+04 -7.26680e+04 2.95832e+02 -4.08656e+01 Constr. rmsd 3.01702e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 413999 vol min/aver 0.281! load imb.: force 8.7% pme mesh/force 1.157 Step Time 414000 828.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51366e+03 2.47938e+04 1.77664e+04 1.76735e+02 3.49150e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67890e+04 -1.74206e+03 -2.59702e+05 6.27006e+02 -1.43286e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58990e+04 -8.73866e+04 -7.26451e+04 2.99204e+02 5.16228e+02 Constr. rmsd 2.98643e-06 DD step 414999 vol min/aver 0.285 load imb.: force 18.6% pme mesh/force 1.153 Step Time 415000 830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.73178e+03 2.42551e+04 1.77013e+04 1.85133e+02 3.33022e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65708e+04 -1.72591e+03 -2.59854e+05 6.22218e+02 -1.44183e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56343e+04 -8.85492e+04 -7.26496e+04 2.97787e+02 1.41102e+02 Constr. rmsd 3.04431e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 415999 vol min/aver 0.252! load imb.: force 8.0% pme mesh/force 1.249 Step Time 416000 832.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39655e+03 2.41021e+04 1.77005e+04 1.94731e+02 3.43703e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65988e+04 -1.56482e+03 -2.59840e+05 5.74666e+02 -1.44401e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62252e+04 -8.81754e+04 -7.27092e+04 3.00950e+02 1.54813e+02 Constr. rmsd 3.09435e-06 DD step 416999 vol min/aver 0.252 load imb.: force 9.5% pme mesh/force 1.173 Step Time 417000 834.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59142e+03 2.44858e+04 1.78900e+04 1.81346e+02 3.43523e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64913e+04 -1.78130e+03 -2.59688e+05 6.26346e+02 -1.43768e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51498e+04 -8.86184e+04 -7.26736e+04 2.95193e+02 -1.47733e+02 Constr. rmsd 3.07731e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 417999 vol min/aver 0.274! load imb.: force 22.8% pme mesh/force 1.073 Step Time 418000 836.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64208e+03 2.41866e+04 1.77585e+04 1.73791e+02 3.38120e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64682e+04 -2.48400e+03 -2.58906e+05 6.26357e+02 -1.44153e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49377e+04 -8.92153e+04 -7.27264e+04 2.94058e+02 -6.14899e+02 Constr. rmsd 2.95752e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 418999 vol min/aver 0.262! load imb.: force 9.7% pme mesh/force 1.204 Step Time 419000 838.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47004e+03 2.42637e+04 1.77945e+04 1.90269e+02 3.42555e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65209e+04 -1.55134e+03 -2.59944e+05 6.51934e+02 -1.44178e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50585e+04 -8.91194e+04 -7.26735e+04 2.94705e+02 5.17848e+01 Constr. rmsd 2.99013e-06 DD step 419999 vol min/aver 0.255 load imb.: force 8.0% pme mesh/force 1.194 Step Time 420000 840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55325e+03 2.38068e+04 1.79884e+04 1.66935e+02 3.46136e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65854e+04 -2.28105e+03 -2.59200e+05 5.83264e+02 -1.44336e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48851e+04 -8.94509e+04 -7.26494e+04 2.93777e+02 -3.67103e+00 Constr. rmsd 2.96598e-06 DD step 420999 vol min/aver 0.248 load imb.: force 14.5% pme mesh/force 1.178 Step Time 421000 842.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52865e+03 2.45823e+04 1.78497e+04 2.06970e+02 3.25653e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64097e+04 -1.73062e+03 -2.59455e+05 5.98775e+02 -1.43753e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53949e+04 -8.83577e+04 -7.25540e+04 2.96506e+02 -3.35213e+02 Constr. rmsd 3.06879e-06 DD step 421999 vol min/aver 0.240 load imb.: force 9.1% pme mesh/force 1.177 Step Time 422000 844.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30359e+03 2.40916e+04 1.77934e+04 1.84041e+02 3.40755e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66535e+04 -2.38817e+03 -2.59254e+05 6.15483e+02 -1.44593e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55430e+04 -8.90499e+04 -7.24005e+04 2.97298e+02 4.62506e+01 Constr. rmsd 2.94863e-06 DD step 422999 vol min/aver 0.282 load imb.: force 11.8% pme mesh/force 1.175 Step Time 423000 846.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45879e+03 2.36867e+04 1.78089e+04 1.70890e+02 3.51500e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64910e+04 -1.76105e+03 -2.60348e+05 6.24715e+02 -1.45353e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56898e+04 -8.96630e+04 -7.23693e+04 2.98084e+02 3.87119e+02 Constr. rmsd 2.95399e-06 DD step 423999 vol min/aver 0.284 load imb.: force 12.2% pme mesh/force 1.176 Step Time 424000 848.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42588e+03 2.43759e+04 1.78989e+04 1.82243e+02 3.44330e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66582e+04 -2.09925e+03 -2.59850e+05 6.04482e+02 -1.44360e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54626e+04 -8.88974e+04 -7.23233e+04 2.96868e+02 7.55021e+02 Constr. rmsd 3.04326e-06 DD step 424999 vol min/aver 0.277 load imb.: force 12.2% pme mesh/force 1.206 Step Time 425000 850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34363e+03 2.46624e+04 1.79850e+04 1.49408e+02 3.43726e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64861e+04 -2.25205e+03 -2.59771e+05 6.23328e+02 -1.44336e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48611e+04 -8.94750e+04 -7.22129e+04 2.93648e+02 1.99280e+02 Constr. rmsd 2.95512e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 425999 vol min/aver 0.282! load imb.: force 8.0% pme mesh/force 1.225 Step Time 426000 852.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45808e+03 2.45133e+04 1.78149e+04 1.62935e+02 3.34199e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64508e+04 -1.74418e+03 -2.60193e+05 6.43704e+02 -1.44551e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51804e+04 -8.93709e+04 -7.22468e+04 2.95357e+02 1.35895e+02 Constr. rmsd 3.24729e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 426999 vol min/aver 0.274! load imb.: force 11.1% pme mesh/force 1.190 Step Time 427000 854.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22856e+03 2.39537e+04 1.79751e+04 1.73810e+02 3.34749e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62095e+04 -1.83764e+03 -2.60448e+05 5.90429e+02 -1.45806e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47359e+04 -9.10706e+04 -7.22599e+04 2.92978e+02 2.43472e+02 Constr. rmsd 3.03672e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 427999 vol min/aver 0.276! load imb.: force 12.2% pme mesh/force 1.207 Step Time 428000 856.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44092e+03 2.43063e+04 1.78823e+04 1.88565e+02 3.47240e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64789e+04 -1.63084e+03 -2.60427e+05 6.09584e+02 -1.44679e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45286e+04 -9.01500e+04 -7.21666e+04 2.91868e+02 2.38955e+02 Constr. rmsd 3.07335e-06 DD step 428999 vol min/aver 0.268 load imb.: force 10.7% pme mesh/force 1.159 Step Time 429000 858.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63941e+03 2.42468e+04 1.77272e+04 1.98519e+02 3.35871e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64166e+04 -2.42208e+03 -2.59010e+05 5.84883e+02 -1.44260e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46819e+04 -8.95780e+04 -7.21292e+04 2.92689e+02 -8.14077e+01 Constr. rmsd 2.87821e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 429999 vol min/aver 0.283! load imb.: force 13.4% pme mesh/force 1.147 Step Time 430000 860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61209e+03 2.48309e+04 1.79112e+04 1.79993e+02 3.35286e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62913e+04 -2.58501e+03 -2.58815e+05 5.80617e+02 -1.43642e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60285e+04 -8.76131e+04 -7.21664e+04 2.99897e+02 -1.77166e+02 Constr. rmsd 3.16548e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 430999 vol min/aver 0.276! load imb.: force 12.4% pme mesh/force 1.198 Step Time 431000 862.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54053e+03 2.47469e+04 1.80026e+04 1.97300e+02 3.50477e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64532e+04 -2.23546e+03 -2.59095e+05 6.52992e+02 -1.43232e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54311e+04 -8.78010e+04 -7.21093e+04 2.96699e+02 2.83994e+02 Constr. rmsd 2.94599e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 431999 vol min/aver 0.270! load imb.: force 11.6% pme mesh/force 1.245 Step Time 432000 864.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65508e+03 2.43305e+04 1.78999e+04 1.62274e+02 3.38025e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61753e+04 -2.31833e+03 -2.58752e+05 5.95402e+02 -1.43871e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59141e+04 -8.79571e+04 -7.22319e+04 2.99284e+02 -4.87497e+02 Constr. rmsd 3.03076e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 432999 vol min/aver 0.291! load imb.: force 9.4% pme mesh/force 1.212 Step Time 433000 866.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35167e+03 2.44898e+04 1.77902e+04 1.94553e+02 3.44160e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63595e+04 -2.12363e+03 -2.59276e+05 5.98599e+02 -1.44174e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58078e+04 -8.83660e+04 -7.21823e+04 2.98715e+02 7.59305e+01 Constr. rmsd 3.03303e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 433999 vol min/aver 0.293! load imb.: force 20.8% pme mesh/force 1.110 Step Time 434000 868.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32387e+03 2.43509e+04 1.78205e+04 1.59138e+02 3.38575e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63974e+04 -1.98407e+03 -2.59123e+05 6.61537e+02 -1.44008e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52485e+04 -8.87592e+04 -7.21518e+04 2.95722e+02 -1.04611e+02 Constr. rmsd 2.95887e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 434999 vol min/aver 0.280! load imb.: force 13.7% pme mesh/force 1.164 Step Time 435000 870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50591e+03 2.43665e+04 1.78508e+04 2.28105e+02 3.35187e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64740e+04 -2.06705e+03 -2.59691e+05 6.29073e+02 -1.44352e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48686e+04 -8.94834e+04 -7.20360e+04 2.93688e+02 -2.83556e+02 Constr. rmsd 3.02976e-06 DD step 435999 vol min/aver 0.291 load imb.: force 8.1% pme mesh/force 1.235 Step Time 436000 872.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28957e+03 2.37880e+04 1.76932e+04 1.63771e+02 3.34316e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65212e+04 -1.67786e+03 -2.60096e+05 6.05251e+02 -1.45370e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44338e+04 -9.09363e+04 -7.18853e+04 2.91361e+02 -2.60254e+02 Constr. rmsd 3.00094e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 436999 vol min/aver 0.287! load imb.: force 14.1% pme mesh/force 1.122 Step Time 437000 874.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47840e+03 2.44766e+04 1.79341e+04 1.69821e+02 3.29285e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64665e+04 -1.93887e+03 -2.59845e+05 6.32084e+02 -1.44334e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52275e+04 -8.91061e+04 -7.17700e+04 2.95610e+02 -3.70441e+02 Constr. rmsd 2.96255e-06 DD step 437999 vol min/aver 0.283 load imb.: force 9.1% pme mesh/force 1.174 Step Time 438000 876.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43309e+03 2.39208e+04 1.77565e+04 2.05994e+02 3.34550e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64986e+04 -1.58330e+03 -2.60603e+05 5.81750e+02 -1.45444e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49813e+04 -9.04625e+04 -7.16549e+04 2.94292e+02 3.60064e+01 Constr. rmsd 2.88556e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 438999 vol min/aver 0.288! load imb.: force 8.0% pme mesh/force 1.195 Step Time 439000 878.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61052e+03 2.42452e+04 1.78486e+04 1.82741e+02 3.31042e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64871e+04 -1.80266e+03 -2.60525e+05 5.38598e+02 -1.45104e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48723e+04 -9.02318e+04 -7.17656e+04 2.93708e+02 -9.66070e+01 Constr. rmsd 3.01580e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 439999 vol min/aver 0.272! load imb.: force 8.5% pme mesh/force 1.186 Step Time 440000 880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42874e+03 2.43496e+04 1.79611e+04 1.89341e+02 3.38493e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63129e+04 -2.18448e+03 -2.59579e+05 6.70135e+02 -1.44467e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43458e+04 -9.01208e+04 -7.16533e+04 2.90890e+02 2.05855e+02 Constr. rmsd 3.06244e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 440999 vol min/aver 0.284! load imb.: force 8.9% pme mesh/force 1.208 Step Time 441000 882.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67567e+03 2.44324e+04 1.79464e+04 1.77946e+02 3.39283e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61619e+04 -1.90640e+03 -2.59455e+05 5.92101e+02 -1.43982e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58039e+04 -8.81780e+04 -7.16188e+04 2.98694e+02 6.25481e+01 Constr. rmsd 2.95545e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 441999 vol min/aver 0.288! load imb.: force 8.8% pme mesh/force 1.173 Step Time 442000 884.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59569e+03 2.46449e+04 1.80146e+04 1.68015e+02 3.57501e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64757e+04 -2.58708e+03 -2.58527e+05 5.97180e+02 -1.43043e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49548e+04 -8.80882e+04 -7.16014e+04 2.94150e+02 3.56815e+01 Constr. rmsd 3.13832e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 442999 vol min/aver 0.266! load imb.: force 8.2% pme mesh/force 1.166 Step Time 443000 886.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64886e+03 2.44984e+04 1.78997e+04 2.09259e+02 3.34991e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61857e+04 -2.54368e+03 -2.58530e+05 6.14882e+02 -1.43667e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52362e+04 -8.84308e+04 -7.16709e+04 2.95656e+02 -2.42359e+02 Constr. rmsd 2.96374e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 443999 vol min/aver 0.281! load imb.: force 13.7% pme mesh/force 1.171 Step Time 444000 888.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47906e+03 2.45645e+04 1.77871e+04 1.59741e+02 3.39084e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65544e+04 -2.66921e+03 -2.57976e+05 5.57623e+02 -1.43152e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46327e+04 -8.85191e+04 -7.17398e+04 2.92426e+02 -1.64691e+02 Constr. rmsd 2.93927e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 444999 vol min/aver 0.277! load imb.: force 12.3% pme mesh/force 1.223 Step Time 445000 890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58782e+03 2.41622e+04 1.81250e+04 1.99557e+02 3.52252e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62434e+04 -1.91313e+03 -2.58562e+05 6.41768e+02 -1.42993e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63811e+04 -8.66121e+04 -7.16270e+04 3.01784e+02 -5.18933e+01 Constr. rmsd 3.04974e-06 DD step 445999 vol min/aver 0.288 load imb.: force 14.6% pme mesh/force 1.184 Step Time 446000 892.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.75738e+03 2.48480e+04 1.79945e+04 1.67055e+02 3.32613e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60372e+04 -1.93572e+03 -2.59256e+05 6.14876e+02 -1.43447e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56157e+04 -8.78315e+04 -7.16433e+04 2.97687e+02 -2.08465e+02 Constr. rmsd 2.96576e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 446999 vol min/aver 0.295! load imb.: force 10.6% pme mesh/force 1.219 Step Time 447000 894.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50195e+03 2.49455e+04 1.79139e+04 1.80026e+02 3.36451e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63161e+04 -2.44289e+03 -2.58445e+05 6.30689e+02 -1.43035e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55136e+04 -8.75211e+04 -7.16096e+04 2.97141e+02 -3.89914e+02 Constr. rmsd 3.04382e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 447999 vol min/aver 0.287! load imb.: force 10.1% pme mesh/force 1.191 Step Time 448000 896.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45757e+03 2.42032e+04 1.79931e+04 1.91622e+02 3.45537e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64530e+04 -1.77500e+03 -2.59593e+05 6.57957e+02 -1.43956e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50854e+04 -8.88710e+04 -7.15102e+04 2.94849e+02 -1.43478e+02 Constr. rmsd 2.91706e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 448999 vol min/aver 0.266! load imb.: force 11.3% pme mesh/force 1.195 Step Time 449000 898.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48677e+03 2.45770e+04 1.79178e+04 1.54461e+02 3.44696e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65209e+04 -2.65062e+03 -2.58726e+05 6.58782e+02 -1.43614e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58729e+04 -8.77413e+04 -7.15539e+04 2.99064e+02 -6.39261e+02 Constr. rmsd 2.89460e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 449999 vol min/aver 0.266! load imb.: force 9.3% pme mesh/force 1.151 Step Time 450000 900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37875e+03 2.45898e+04 1.78648e+04 1.50775e+02 3.30470e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66295e+04 -1.66667e+03 -2.59559e+05 5.83887e+02 -1.43723e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54058e+04 -8.83173e+04 -7.15297e+04 2.96564e+02 -1.11698e+02 Constr. rmsd 3.03886e-06 DD step 450999 vol min/aver 0.259 load imb.: force 9.8% pme mesh/force 1.171 Step Time 451000 902.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41112e+03 2.40582e+04 1.78983e+04 2.05927e+02 3.24747e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63537e+04 -1.44178e+03 -2.59825e+05 5.79130e+02 -1.44513e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57304e+04 -8.87828e+04 -7.14970e+04 2.98301e+02 -1.56720e+02 Constr. rmsd 3.20521e-06 DD step 451999 vol min/aver 0.265 load imb.: force 10.8% pme mesh/force 1.197 Step Time 452000 904.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43954e+03 2.46699e+04 1.79026e+04 1.99986e+02 3.48387e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66859e+04 -2.03313e+03 -2.59577e+05 6.06029e+02 -1.43622e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51912e+04 -8.84312e+04 -7.11920e+04 2.95415e+02 1.67787e+02 Constr. rmsd 2.98916e-06 DD step 452999 vol min/aver 0.260 load imb.: force 9.6% pme mesh/force 1.133 Step Time 453000 906.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53513e+03 2.42492e+04 1.80292e+04 1.90492e+02 3.44938e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65695e+04 -2.24302e+03 -2.59123e+05 5.79875e+02 -1.43763e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50275e+04 -8.87360e+04 -7.12300e+04 2.94539e+02 9.38411e+01 Constr. rmsd 3.07237e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 453999 vol min/aver 0.274! load imb.: force 9.7% pme mesh/force 1.187 Step Time 454000 908.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45828e+03 2.43761e+04 1.81086e+04 2.02913e+02 3.45117e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65305e+04 -2.15073e+03 -2.59796e+05 6.35605e+02 -1.44184e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51856e+04 -8.89983e+04 -7.11703e+04 2.95385e+02 5.94095e+01 Constr. rmsd 2.95198e-06 DD step 454999 vol min/aver 0.282 load imb.: force 9.4% pme mesh/force 1.293 Step Time 455000 910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31783e+03 2.45380e+04 1.81121e+04 1.65366e+02 3.53911e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62871e+04 -2.59654e+03 -2.59317e+05 6.42228e+02 -1.44312e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45794e+04 -8.97325e+04 -7.09731e+04 2.92141e+02 -7.37530e+01 Constr. rmsd 2.86437e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 455999 vol min/aver 0.279! load imb.: force 8.5% pme mesh/force 1.197 Step Time 456000 912.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52189e+03 2.44657e+04 1.81471e+04 1.73889e+02 3.40644e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60158e+04 -1.81614e+03 -2.59803e+05 6.83044e+02 -1.44205e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50620e+04 -8.91430e+04 -7.10418e+04 2.94723e+02 2.48767e+02 Constr. rmsd 2.92335e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 456999 vol min/aver 0.280! load imb.: force 8.7% pme mesh/force 1.193 Step Time 457000 914.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71354e+03 2.41788e+04 1.80276e+04 1.79882e+02 3.39654e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64668e+04 -2.55529e+03 -2.59047e+05 6.42727e+02 -1.43996e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52039e+04 -8.87923e+04 -7.09491e+04 2.95483e+02 -6.54924e+02 Constr. rmsd 3.06944e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 457999 vol min/aver 0.268! load imb.: force 10.1% pme mesh/force 1.203 Step Time 458000 916.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41406e+03 2.45039e+04 1.79571e+04 1.63805e+02 3.40008e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65808e+04 -2.12068e+03 -2.59300e+05 6.01716e+02 -1.43799e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52987e+04 -8.85001e+04 -7.09223e+04 2.95990e+02 -6.18913e+01 Constr. rmsd 3.03360e-06 DD step 458999 vol min/aver 0.265 load imb.: force 8.8% pme mesh/force 1.193 Step Time 459000 918.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38078e+03 2.41889e+04 1.79261e+04 1.79766e+02 3.42582e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63251e+04 -2.60903e+03 -2.58922e+05 6.37927e+02 -1.44466e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52231e+04 -8.92433e+04 -7.08196e+04 2.95586e+02 3.77629e+01 Constr. rmsd 2.96122e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 459999 vol min/aver 0.283! load imb.: force 10.2% pme mesh/force 1.190 Step Time 460000 920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55504e+03 2.47434e+04 1.79277e+04 1.87945e+02 3.44258e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60867e+04 -2.35741e+03 -2.58766e+05 6.07214e+02 -1.43573e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62181e+04 -8.73548e+04 -7.07273e+04 3.00912e+02 6.53214e+02 Constr. rmsd 2.90191e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 460999 vol min/aver 0.285! load imb.: force 8.9% pme mesh/force 1.175 Step Time 461000 922.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51874e+03 2.44218e+04 1.80269e+04 1.94141e+02 3.44534e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64048e+04 -1.90322e+03 -2.58700e+05 6.33351e+02 -1.42958e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56023e+04 -8.73560e+04 -7.09689e+04 2.97616e+02 2.02241e+02 Constr. rmsd 2.95652e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 461999 vol min/aver 0.282! load imb.: force 9.4% pme mesh/force 1.172 Step Time 462000 924.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41561e+03 2.42696e+04 1.79474e+04 2.22266e+02 3.54569e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65856e+04 -2.41930e+03 -2.58628e+05 5.92730e+02 -1.43469e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62936e+04 -8.71750e+04 -7.10779e+04 3.01316e+02 1.67667e+02 Constr. rmsd 3.04683e-06 DD step 462999 vol min/aver 0.284 load imb.: force 9.5% pme mesh/force 1.182 Step Time 463000 926.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41311e+03 2.39135e+04 1.79500e+04 1.95302e+02 3.50542e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67811e+04 -2.55548e+03 -2.59235e+05 6.50402e+02 -1.44382e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47712e+04 -8.96105e+04 -7.09592e+04 2.93167e+02 -8.02220e+01 Constr. rmsd 2.88819e-06 DD step 463999 vol min/aver 0.288 load imb.: force 8.5% pme mesh/force 1.206 Step Time 464000 928.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49430e+03 2.43500e+04 1.80320e+04 1.76768e+02 3.55522e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65337e+04 -2.13606e+03 -2.59836e+05 6.59809e+02 -1.44170e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52751e+04 -8.88949e+04 -7.08892e+04 2.95864e+02 1.81501e+01 Constr. rmsd 2.98207e-06 DD step 464999 vol min/aver 0.275 load imb.: force 10.3% pme mesh/force 1.199 Step Time 465000 930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61873e+03 2.47164e+04 1.77129e+04 1.56271e+02 3.43509e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65028e+04 -1.41243e+03 -2.60146e+05 6.58943e+02 -1.43758e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50459e+04 -8.87118e+04 -7.08925e+04 2.94637e+02 9.33595e+01 Constr. rmsd 2.95023e-06 DD step 465999 vol min/aver 0.262 load imb.: force 9.1% pme mesh/force 1.280 Step Time 466000 932.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64823e+03 2.45901e+04 1.78464e+04 1.97403e+02 3.42037e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61981e+04 -1.77031e+03 -2.59557e+05 6.49274e+02 -1.43778e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61539e+04 -8.76239e+04 -7.07148e+04 3.00568e+02 1.48336e+02 Constr. rmsd 2.97972e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 466999 vol min/aver 0.269! load imb.: force 9.3% pme mesh/force 1.273 Step Time 467000 934.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56201e+03 2.43176e+04 1.80822e+04 1.95004e+02 3.50908e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63554e+04 -2.75119e+03 -2.57937e+05 6.27481e+02 -1.43039e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54410e+04 -8.75985e+04 -7.08510e+04 2.96752e+02 -1.83209e+02 Constr. rmsd 2.97222e-06 DD step 467999 vol min/aver 0.271 load imb.: force 10.5% pme mesh/force 1.160 Step Time 468000 936.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55118e+03 2.44193e+04 1.78517e+04 1.92058e+02 3.41870e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62208e+04 -1.42343e+03 -2.60193e+05 6.27755e+02 -1.44335e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54079e+04 -8.89269e+04 -7.07947e+04 2.96575e+02 -1.47415e+02 Constr. rmsd 2.95712e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 468999 vol min/aver 0.255! load imb.: force 9.7% pme mesh/force 1.245 Step Time 469000 938.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43739e+03 2.45108e+04 1.79016e+04 2.00741e+02 3.39976e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62756e+04 -2.21710e+03 -2.59281e+05 6.05367e+02 -1.44167e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51126e+04 -8.90542e+04 -7.07056e+04 2.94994e+02 -1.93212e+02 Constr. rmsd 2.94003e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 469999 vol min/aver 0.281! load imb.: force 11.2% pme mesh/force 1.119 Step Time 470000 940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46840e+03 2.40831e+04 1.78758e+04 1.86749e+02 3.43248e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62085e+04 -1.10321e+03 -2.60985e+05 6.27084e+02 -1.45206e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53588e+04 -8.98476e+04 -7.05734e+04 2.96312e+02 2.37518e+02 Constr. rmsd 2.99735e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 470999 vol min/aver 0.271! load imb.: force 11.5% pme mesh/force 1.559 Step Time 471000 942.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44467e+03 2.42880e+04 1.78433e+04 1.92147e+02 3.46309e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59828e+04 -1.42912e+03 -2.60067e+05 6.55488e+02 -1.44627e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50774e+04 -8.95492e+04 -7.06391e+04 2.94806e+02 -6.39516e+01 Constr. rmsd 2.96794e-06 DD step 471999 vol min/aver 0.300 load imb.: force 8.9% pme mesh/force 1.155 Step Time 472000 944.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44794e+03 2.45639e+04 1.78260e+04 1.89728e+02 3.39593e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62473e+04 -1.83617e+03 -2.59146e+05 6.04146e+02 -1.43707e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53380e+04 -8.83694e+04 -7.05635e+04 2.96201e+02 -2.44397e+01 Constr. rmsd 2.98714e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 472999 vol min/aver 0.302! load imb.: force 8.5% pme mesh/force 1.227 Step Time 473000 946.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41381e+03 2.42203e+04 1.80030e+04 1.79458e+02 3.39642e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65531e+04 -2.19796e+03 -2.59350e+05 5.90143e+02 -1.44192e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55398e+04 -8.86517e+04 -7.06366e+04 2.97281e+02 -9.68355e+01 Constr. rmsd 3.02663e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 473999 vol min/aver 0.286! load imb.: force 9.1% pme mesh/force 1.284 Step Time 474000 948.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46923e+03 2.47946e+04 1.80343e+04 1.98207e+02 3.38373e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62570e+04 -2.51725e+03 -2.58367e+05 6.32830e+02 -1.43114e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52775e+04 -8.78370e+04 -7.05120e+04 2.95877e+02 9.62657e+01 Constr. rmsd 3.12565e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 474999 vol min/aver 0.262! load imb.: force 8.7% pme mesh/force 1.215 Step Time 475000 950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52045e+03 2.44619e+04 1.77431e+04 1.72527e+02 3.45457e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64237e+04 -2.19031e+03 -2.58705e+05 5.99571e+02 -1.43520e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56589e+04 -8.78608e+04 -7.05032e+04 2.97918e+02 3.91257e+02 Constr. rmsd 3.13282e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 475999 vol min/aver 0.264! load imb.: force 10.0% pme mesh/force 1.245 Step Time 476000 952.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24201e+03 2.42129e+04 1.77711e+04 2.08389e+02 3.40470e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63733e+04 -2.63948e+03 -2.58510e+05 5.90700e+02 -1.44346e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50046e+04 -8.93418e+04 -7.04720e+04 2.94416e+02 -6.80984e+01 Constr. rmsd 3.03549e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 476999 vol min/aver 0.292! load imb.: force 9.8% pme mesh/force 1.198 Step Time 477000 954.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49023e+03 2.40240e+04 1.77819e+04 1.69217e+02 3.44763e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63847e+04 -1.57148e+03 -2.59603e+05 5.88136e+02 -1.44289e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.38574e+04 -9.04312e+04 -7.04170e+04 2.88276e+02 -1.20658e+00 Constr. rmsd 2.94835e-06 DD step 477999 vol min/aver 0.277 load imb.: force 8.7% pme mesh/force 1.225 Step Time 478000 956.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26355e+03 2.41425e+04 1.78360e+04 1.80799e+02 3.46804e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64426e+04 -2.52649e+03 -2.59561e+05 5.97952e+02 -1.45156e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46764e+04 -9.04796e+04 -7.04140e+04 2.92660e+02 6.60846e+00 Constr. rmsd 2.87139e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 478999 vol min/aver 0.280! load imb.: force 10.0% pme mesh/force 1.304 Step Time 479000 958.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54978e+03 2.40557e+04 1.78419e+04 2.01177e+02 3.49543e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66487e+04 -1.64938e+03 -2.60264e+05 6.01586e+02 -1.44519e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50685e+04 -8.94507e+04 -7.03556e+04 2.94758e+02 -2.83011e+01 Constr. rmsd 3.10275e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 479999 vol min/aver 0.288! load imb.: force 11.7% pme mesh/force 1.135 Step Time 480000 960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49482e+03 2.44496e+04 1.76637e+04 1.98202e+02 3.38100e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66083e+04 -1.36040e+03 -2.60604e+05 6.10143e+02 -1.44559e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47037e+04 -8.98554e+04 -7.01073e+04 2.92806e+02 5.93336e+02 Constr. rmsd 2.85834e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 480999 vol min/aver 0.289! load imb.: force 10.3% pme mesh/force 1.171 Step Time 481000 962.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59758e+03 2.42408e+04 1.75829e+04 1.96205e+02 3.48534e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66643e+04 -1.59496e+03 -2.60064e+05 5.94711e+02 -1.44297e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49913e+04 -8.93057e+04 -7.01051e+04 2.94345e+02 2.69375e+02 Constr. rmsd 3.06936e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 481999 vol min/aver 0.313! load imb.: force 10.1% pme mesh/force 1.186 Step Time 482000 964.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33856e+03 2.42106e+04 1.77914e+04 2.02481e+02 3.42640e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65905e+04 -2.75063e+03 -2.58790e+05 6.43177e+02 -1.44337e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47444e+04 -8.95930e+04 -7.01639e+04 2.93023e+02 -3.79004e+02 Constr. rmsd 3.04763e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 482999 vol min/aver 0.309! load imb.: force 12.0% pme mesh/force 1.194 Step Time 483000 966.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32593e+03 2.44400e+04 1.75952e+04 1.91351e+02 3.43703e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67960e+04 -2.19314e+03 -2.59678e+05 6.05846e+02 -1.44479e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54214e+04 -8.90579e+04 -7.00123e+04 2.96647e+02 1.87078e+02 Constr. rmsd 2.98590e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 483999 vol min/aver 0.273! load imb.: force 11.1% pme mesh/force 1.236 Step Time 484000 968.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44558e+03 2.45939e+04 1.76490e+04 2.05828e+02 3.29375e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67952e+04 -1.95838e+03 -2.59397e+05 6.10875e+02 -1.43761e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49411e+04 -8.88200e+04 -6.99073e+04 2.94076e+02 4.43814e+02 Constr. rmsd 2.94254e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 484999 vol min/aver 0.292! load imb.: force 8.9% pme mesh/force 1.149 Step Time 485000 970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57151e+03 2.51174e+04 1.79292e+04 1.84686e+02 3.39301e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65425e+04 -2.66970e+03 -2.58387e+05 5.97289e+02 -1.42721e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54541e+04 -8.72670e+04 -6.99722e+04 2.96822e+02 -2.79040e+01 Constr. rmsd 3.05279e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 485999 vol min/aver 0.283! load imb.: force 9.6% pme mesh/force 1.218 Step Time 486000 972.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45571e+03 2.45602e+04 1.79637e+04 1.93952e+02 3.40116e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66443e+04 -2.47220e+03 -2.59357e+05 5.98703e+02 -1.44011e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51015e+04 -8.89100e+04 -7.00627e+04 2.94935e+02 3.14494e+02 Constr. rmsd 2.99653e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 486999 vol min/aver 0.291! load imb.: force 12.7% pme mesh/force 1.207 Step Time 487000 974.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44353e+03 2.42393e+04 1.78691e+04 1.99263e+02 3.42064e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66437e+04 -1.68353e+03 -2.59260e+05 5.66797e+02 -1.43561e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52898e+04 -8.82713e+04 -7.00388e+04 2.95943e+02 3.55046e+02 Constr. rmsd 3.06008e-06 DD step 487999 vol min/aver 0.297 load imb.: force 10.9% pme mesh/force 1.195 Step Time 488000 976.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51666e+03 2.48126e+04 1.77517e+04 1.83662e+02 3.35623e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67466e+04 -2.70548e+03 -2.58932e+05 6.13622e+02 -1.43657e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53288e+04 -8.83279e+04 -6.98079e+04 2.96152e+02 3.42214e+02 Constr. rmsd 2.99939e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 488999 vol min/aver 0.300! load imb.: force 12.4% pme mesh/force 1.159 Step Time 489000 978.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58399e+03 2.40702e+04 1.78429e+04 1.71483e+02 3.48729e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.69163e+04 -2.20133e+03 -2.60342e+05 6.39336e+02 -1.44832e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55015e+04 -8.93305e+04 -6.96858e+04 2.97076e+02 1.27655e+02 Constr. rmsd 2.98347e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 489999 vol min/aver 0.308! load imb.: force 9.7% pme mesh/force 1.178 Step Time 490000 980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55240e+03 2.46150e+04 1.78330e+04 1.90454e+02 3.33077e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64301e+04 -1.94986e+03 -2.59252e+05 6.40828e+02 -1.43610e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55839e+04 -8.80258e+04 -6.97739e+04 2.97517e+02 -3.66989e+01 Constr. rmsd 2.94548e-06 DD step 490999 vol min/aver 0.311 load imb.: force 9.7% pme mesh/force 1.210 Step Time 491000 982.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55243e+03 2.46577e+04 1.78478e+04 1.54991e+02 3.39873e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65549e+04 -1.63179e+03 -2.60004e+05 5.73165e+02 -1.43896e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53966e+04 -8.84994e+04 -6.97766e+04 2.96515e+02 2.01598e+02 Constr. rmsd 2.99098e-06 DD step 491999 vol min/aver 0.303 load imb.: force 10.2% pme mesh/force 1.262 Step Time 492000 984.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62082e+03 2.45304e+04 1.78059e+04 1.94856e+02 3.48463e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.68532e+04 -2.51682e+03 -2.58969e+05 6.19837e+02 -1.43376e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51572e+04 -8.82190e+04 -6.99564e+04 2.95233e+02 -1.34960e+02 Constr. rmsd 3.07787e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 492999 vol min/aver 0.301! load imb.: force 8.2% pme mesh/force 1.164 Step Time 493000 986.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36079e+03 2.39916e+04 1.77358e+04 1.74075e+02 3.40527e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.69144e+04 -1.79922e+03 -2.60079e+05 6.23523e+02 -1.44673e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44035e+04 -9.02691e+04 -6.98632e+04 2.91199e+02 1.30421e+02 Constr. rmsd 3.03347e-06 DD step 493999 vol min/aver 0.301 load imb.: force 10.7% pme mesh/force 1.157 Step Time 494000 988.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45677e+03 2.43427e+04 1.75407e+04 1.78010e+02 3.36694e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.69646e+04 -2.01116e+03 -2.59871e+05 6.44103e+02 -1.44388e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50528e+04 -8.93351e+04 -6.97603e+04 2.94674e+02 2.95087e+02 Constr. rmsd 2.97436e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 494999 vol min/aver 0.313! load imb.: force 9.2% pme mesh/force 1.181 Step Time 495000 990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58295e+03 2.45248e+04 1.76929e+04 1.56217e+02 3.33831e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.68047e+04 -2.13529e+03 -2.60111e+05 6.55219e+02 -1.44492e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56559e+04 -8.88356e+04 -6.96051e+04 2.97902e+02 -8.47050e+02 Constr. rmsd 3.00974e-06 DD step 495999 vol min/aver 0.291 load imb.: force 8.9% pme mesh/force 1.126 Step Time 496000 992.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38971e+03 2.48295e+04 1.76158e+04 1.73692e+02 3.41948e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.68661e+04 -2.40037e+03 -2.59317e+05 5.77182e+02 -1.43846e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53727e+04 -8.84737e+04 -6.95875e+04 2.96386e+02 -5.18354e+01 Constr. rmsd 2.96362e-06 DD step 496999 vol min/aver 0.310 load imb.: force 11.9% pme mesh/force 1.208 Step Time 497000 994.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66836e+03 2.44010e+04 1.76826e+04 1.89581e+02 3.46260e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.68123e+04 -2.30544e+03 -2.59604e+05 6.34679e+02 -1.44059e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50769e+04 -8.89817e+04 -6.96165e+04 2.94803e+02 1.56132e+02 Constr. rmsd 2.99730e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 497999 vol min/aver 0.322! load imb.: force 13.2% pme mesh/force 1.158 Step Time 498000 996.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42872e+03 2.42666e+04 1.78939e+04 1.82075e+02 3.39274e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67311e+04 -2.05510e+03 -2.59942e+05 6.05405e+02 -1.44496e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53390e+04 -8.91571e+04 -6.95441e+04 2.96206e+02 -4.94351e+00 Constr. rmsd 3.11827e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 498999 vol min/aver 0.316! load imb.: force 9.6% pme mesh/force 1.181 Step Time 499000 998.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66390e+03 2.43172e+04 1.77177e+04 2.00434e+02 3.36407e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65371e+04 -1.92648e+03 -2.60030e+05 6.06241e+02 -1.44550e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57041e+04 -8.88455e+04 -6.94333e+04 2.98160e+02 -4.50579e+01 Constr. rmsd 2.94211e-06 DD step 499999 vol min/aver 0.306 load imb.: force 9.4% pme mesh/force 1.171 Step Time 500000 1000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54742e+03 2.43678e+04 1.77391e+04 1.84106e+02 3.49883e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.68460e+04 -2.04194e+03 -2.59804e+05 6.11089e+02 -1.44052e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55157e+04 -8.85364e+04 -6.93308e+04 2.97152e+02 1.60313e+02 Constr. rmsd 3.16137e-06 DD step 500999 vol min/aver 0.291 load imb.: force 13.8% pme mesh/force 1.171 Step Time 501000 1002.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54911e+03 2.46125e+04 1.79311e+04 2.05247e+02 3.36781e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.68110e+04 -2.19199e+03 -2.59768e+05 6.06112e+02 -1.43877e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54488e+04 -8.84279e+04 -6.93404e+04 2.96794e+02 1.71737e+02 Constr. rmsd 3.01916e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 501999 vol min/aver 0.294! load imb.: force 9.7% pme mesh/force 1.184 Step Time 502000 1004.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55036e+03 2.43204e+04 1.79000e+04 1.61643e+02 3.43001e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67424e+04 -2.17476e+03 -2.59524e+05 6.22844e+02 -1.43971e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53293e+04 -8.86419e+04 -6.93551e+04 2.96154e+02 1.30022e+02 Constr. rmsd 2.94510e-06 DD step 502999 vol min/aver 0.295 load imb.: force 8.4% pme mesh/force 1.161 Step Time 503000 1006.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42442e+03 2.42914e+04 1.77167e+04 1.71234e+02 3.41540e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66223e+04 -2.01798e+03 -2.59210e+05 6.38480e+02 -1.43948e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48129e+04 -8.91348e+04 -6.94563e+04 2.93390e+02 3.08488e+02 Constr. rmsd 3.19480e-06 DD step 503999 vol min/aver 0.294 load imb.: force 10.0% pme mesh/force 1.165 Step Time 504000 1008.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48727e+03 2.49973e+04 1.79278e+04 1.89585e+02 3.47950e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67554e+04 -1.46183e+03 -2.60402e+05 6.28827e+02 -1.43398e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56302e+04 -8.77681e+04 -6.92563e+04 2.97765e+02 2.87417e+02 Constr. rmsd 2.98628e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 504999 vol min/aver 0.317! load imb.: force 14.0% pme mesh/force 1.155 Step Time 505000 1010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52957e+03 2.43981e+04 1.78655e+04 1.56752e+02 3.39198e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65720e+04 -1.99359e+03 -2.58875e+05 6.31069e+02 -1.43323e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53033e+04 -8.80200e+04 -6.94029e+04 2.96015e+02 5.07940e+02 Constr. rmsd 2.91478e-06 DD step 505999 vol min/aver 0.295 load imb.: force 9.5% pme mesh/force 1.142 Step Time 506000 1012.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41115e+03 2.42529e+04 1.77638e+04 1.85812e+02 3.46879e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66412e+04 -1.80257e+03 -2.59497e+05 5.78556e+02 -1.43997e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57200e+04 -8.82775e+04 -6.92848e+04 2.98245e+02 3.24984e+02 Constr. rmsd 2.94240e-06 DD step 506999 vol min/aver 0.293 load imb.: force 8.8% pme mesh/force 1.125 Step Time 507000 1014.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50443e+03 2.45397e+04 1.77516e+04 1.84474e+02 3.48091e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64931e+04 -1.63431e+03 -2.59723e+05 6.24801e+02 -1.43778e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49545e+04 -8.88237e+04 -6.92495e+04 2.94148e+02 2.17751e+02 Constr. rmsd 2.87057e-06 DD step 507999 vol min/aver 0.294 load imb.: force 13.2% pme mesh/force 1.173 Step Time 508000 1016.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42607e+03 2.42755e+04 1.77568e+04 2.06685e+02 3.50364e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66617e+04 -2.73497e+03 -2.58614e+05 6.43875e+02 -1.43874e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53344e+04 -8.85399e+04 -6.94043e+04 2.96182e+02 -1.74976e+01 Constr. rmsd 3.08911e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 508999 vol min/aver 0.289! load imb.: force 10.0% pme mesh/force 1.161 Step Time 509000 1018.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51788e+03 2.46031e+04 1.78469e+04 1.41317e+02 3.44001e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65612e+04 -1.73117e+03 -2.59788e+05 5.90508e+02 -1.43818e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55389e+04 -8.82789e+04 -6.91731e+04 2.97276e+02 2.23395e+02 Constr. rmsd 3.20806e-06 DD step 509999 vol min/aver 0.291 load imb.: force 12.6% pme mesh/force 1.178 Step Time 510000 1020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43651e+03 2.46166e+04 1.78513e+04 1.93855e+02 3.51135e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65640e+04 -2.34447e+03 -2.59316e+05 6.90543e+02 -1.43797e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46459e+04 -8.91506e+04 -6.91217e+04 2.92496e+02 -8.11881e+01 Constr. rmsd 2.88052e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 510999 vol min/aver 0.294! load imb.: force 10.7% pme mesh/force 1.148 Step Time 511000 1022.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52008e+03 2.41541e+04 1.78675e+04 1.89387e+02 3.47630e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64473e+04 -2.04711e+03 -2.59403e+05 6.41374e+02 -1.44154e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55385e+04 -8.86154e+04 -6.89772e+04 2.97274e+02 2.50366e+02 Constr. rmsd 2.98886e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 511999 vol min/aver 0.289! load imb.: force 9.9% pme mesh/force 1.132 Step Time 512000 1024.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44845e+03 2.42651e+04 1.78368e+04 1.69332e+02 3.43066e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64796e+04 -1.43129e+03 -2.60262e+05 6.01004e+02 -1.44462e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49803e+04 -8.94818e+04 -6.89808e+04 2.94286e+02 4.32982e+02 Constr. rmsd 2.94253e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 512999 vol min/aver 0.283! load imb.: force 7.2% pme mesh/force 1.160 Step Time 513000 1026.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40755e+03 2.41505e+04 1.78368e+04 1.73754e+02 3.49091e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65742e+04 -2.56540e+03 -2.58962e+05 6.27258e+02 -1.44266e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50288e+04 -8.92378e+04 -6.89392e+04 2.94546e+02 3.69431e+01 Constr. rmsd 3.08462e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 513999 vol min/aver 0.294! load imb.: force 10.4% pme mesh/force 1.181 Step Time 514000 1028.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29557e+03 2.43939e+04 1.78152e+04 2.19022e+02 3.39740e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65728e+04 -2.27607e+03 -2.59562e+05 6.17062e+02 -1.44528e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50576e+04 -8.94699e+04 -6.88317e+04 2.94700e+02 8.93974e+01 Constr. rmsd 3.07505e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 514999 vol min/aver 0.295! load imb.: force 9.0% pme mesh/force 1.158 Step Time 515000 1030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48794e+03 2.43389e+04 1.78146e+04 1.45253e+02 3.37141e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65317e+04 -2.06568e+03 -2.59445e+05 5.88992e+02 -1.44232e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50284e+04 -8.92039e+04 -6.89837e+04 2.94543e+02 -4.65803e+01 Constr. rmsd 2.93817e-06 DD step 515999 vol min/aver 0.308 load imb.: force 9.8% pme mesh/force 1.129 Step Time 516000 1032.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52471e+03 2.45375e+04 1.77731e+04 2.11011e+02 3.41894e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66061e+04 -2.51836e+03 -2.59371e+05 6.37464e+02 -1.44180e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49631e+04 -8.92173e+04 -6.89733e+04 2.94194e+02 -2.67170e+02 Constr. rmsd 3.12026e-06 DD step 516999 vol min/aver 0.287 load imb.: force 13.4% pme mesh/force 1.079 Step Time 517000 1034.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64427e+03 2.47450e+04 1.77180e+04 1.66261e+02 3.26638e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62563e+04 -1.96329e+03 -2.58862e+05 6.05546e+02 -1.43423e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50534e+04 -8.83695e+04 -6.88719e+04 2.94678e+02 -4.14196e+02 Constr. rmsd 3.11256e-06 DD step 517999 vol min/aver 0.291 load imb.: force 14.2% pme mesh/force 1.126 Step Time 518000 1036.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35956e+03 2.44972e+04 1.79126e+04 2.02764e+02 3.42232e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63406e+04 -2.29671e+03 -2.59432e+05 5.70490e+02 -1.44423e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51000e+04 -8.93229e+04 -6.87369e+04 2.94927e+02 -3.66808e+02 Constr. rmsd 2.97446e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 518999 vol min/aver 0.276! load imb.: force 9.2% pme mesh/force 1.137 Step Time 519000 1038.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49047e+03 2.43662e+04 1.78074e+04 1.86162e+02 3.39384e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63519e+04 -2.11350e+03 -2.59898e+05 6.40575e+02 -1.44775e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55733e+04 -8.92016e+04 -6.86898e+04 2.97460e+02 -4.50607e+01 Constr. rmsd 3.20957e-06 DD step 519999 vol min/aver 0.293 load imb.: force 9.7% pme mesh/force 1.114 Step Time 520000 1040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62893e+03 2.42775e+04 1.76931e+04 1.74597e+02 3.42675e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66183e+04 -1.53766e+03 -2.60622e+05 6.31872e+02 -1.44709e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52589e+04 -8.94496e+04 -6.86809e+04 2.95777e+02 3.02846e+01 Constr. rmsd 3.02692e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 520999 vol min/aver 0.284! load imb.: force 9.6% pme mesh/force 1.105 Step Time 521000 1042.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49815e+03 2.48185e+04 1.74970e+04 1.71791e+02 3.42867e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66529e+04 -1.96115e+03 -2.59448e+05 6.94031e+02 -1.43648e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57872e+04 -8.78612e+04 -6.88013e+04 2.98605e+02 3.05935e+02 Constr. rmsd 2.92636e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 521999 vol min/aver 0.291! load imb.: force 11.5% pme mesh/force 1.154 Step Time 522000 1044.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50933e+03 2.42310e+04 1.76241e+04 1.52990e+02 3.48552e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66480e+04 -1.91230e+03 -2.59768e+05 6.30878e+02 -1.44399e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50461e+04 -8.93528e+04 -6.87152e+04 2.94638e+02 4.69571e+01 Constr. rmsd 2.95270e-06 DD step 522999 vol min/aver 0.308 load imb.: force 9.0% pme mesh/force 1.132 Step Time 523000 1046.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37583e+03 2.43533e+04 1.79110e+04 1.93850e+02 3.45808e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65288e+04 -3.01246e+03 -2.58613e+05 6.12720e+02 -1.44192e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53881e+04 -8.88042e+04 -6.86991e+04 2.96469e+02 -1.83944e+02 Constr. rmsd 3.16116e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 523999 vol min/aver 0.288! load imb.: force 10.5% pme mesh/force 1.174 Step Time 524000 1048.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48091e+03 2.48705e+04 1.78013e+04 1.91948e+02 3.30289e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63487e+04 -2.04298e+03 -2.59435e+05 6.10506e+02 -1.43871e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50872e+04 -8.87839e+04 -6.85539e+04 2.94859e+02 -1.10242e+02 Constr. rmsd 3.08537e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 524999 vol min/aver 0.287! load imb.: force 9.9% pme mesh/force 1.114 Step Time 525000 1050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50857e+03 2.41710e+04 1.77199e+04 1.64486e+02 3.55160e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64163e+04 -2.09694e+03 -2.59418e+05 5.99990e+02 -1.44383e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51221e+04 -8.92605e+04 -6.84589e+04 2.95045e+02 5.93145e+02 Constr. rmsd 3.17742e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 525999 vol min/aver 0.293! load imb.: force 9.4% pme mesh/force 1.150 Step Time 526000 1052.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44612e+03 2.41707e+04 1.77305e+04 1.69209e+02 3.41510e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63423e+04 -2.01788e+03 -2.59581e+05 6.22751e+02 -1.44702e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49614e+04 -8.97405e+04 -6.84144e+04 2.94185e+02 8.41363e+01 Constr. rmsd 2.94095e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 526999 vol min/aver 0.285! load imb.: force 9.3% pme mesh/force 1.146 Step Time 527000 1054.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55893e+03 2.45535e+04 1.77292e+04 1.67360e+02 3.33504e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64048e+04 -2.21125e+03 -2.59907e+05 6.22378e+02 -1.44747e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52487e+04 -8.94980e+04 -6.83646e+04 2.95723e+02 1.34947e+01 Constr. rmsd 3.06882e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 527999 vol min/aver 0.277! load imb.: force 8.5% pme mesh/force 1.135 Step Time 528000 1056.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54309e+03 2.45149e+04 1.76340e+04 1.57263e+02 3.34100e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63309e+04 -1.70226e+03 -2.59847e+05 6.39387e+02 -1.44389e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46752e+04 -8.97134e+04 -6.83043e+04 2.92653e+02 4.19501e+02 Constr. rmsd 2.87114e-06 DD step 528999 vol min/aver 0.276 load imb.: force 11.8% pme mesh/force 1.162 Step Time 529000 1058.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27851e+03 2.41433e+04 1.76757e+04 1.57386e+02 3.40035e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63629e+04 -2.02254e+03 -2.59827e+05 6.04336e+02 -1.45227e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48685e+04 -9.03582e+04 -6.82978e+04 2.93688e+02 -1.04398e+01 Constr. rmsd 3.16525e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 529999 vol min/aver 0.284! load imb.: force 8.6% pme mesh/force 1.122 Step Time 530000 1060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41381e+03 2.47851e+04 1.76585e+04 1.72483e+02 3.37130e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61770e+04 -1.61733e+03 -2.60126e+05 5.88719e+02 -1.44576e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47725e+04 -8.98036e+04 -6.82465e+04 2.93174e+02 5.83321e+01 Constr. rmsd 2.90445e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 530999 vol min/aver 0.285! load imb.: force 8.0% pme mesh/force 1.220 Step Time 531000 1062.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47191e+03 2.41148e+04 1.77229e+04 1.86709e+02 3.44243e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62911e+04 -2.47090e+03 -2.59683e+05 6.01807e+02 -1.45322e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41892e+04 -9.11332e+04 -6.81648e+04 2.90052e+02 -3.85962e+02 Constr. rmsd 2.91118e-06 DD step 531999 vol min/aver 0.305 load imb.: force 12.2% pme mesh/force 1.122 Step Time 532000 1064.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45219e+03 2.43890e+04 1.78396e+04 2.24463e+02 3.38504e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61112e+04 -1.92475e+03 -2.59561e+05 6.16864e+02 -1.44467e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53987e+04 -8.90688e+04 -6.79474e+04 2.96526e+02 2.65362e+02 Constr. rmsd 3.16969e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 532999 vol min/aver 0.281! load imb.: force 12.4% pme mesh/force 1.143 Step Time 533000 1066.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52074e+03 2.43658e+04 1.79275e+04 1.81522e+02 3.44860e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62473e+04 -1.96257e+03 -2.59549e+05 5.96347e+02 -1.44224e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57573e+04 -8.84663e+04 -6.79793e+04 2.98445e+02 -3.65182e+02 Constr. rmsd 2.93294e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 533999 vol min/aver 0.279! load imb.: force 10.1% pme mesh/force 1.122 Step Time 534000 1068.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47493e+03 2.42150e+04 1.78171e+04 1.54734e+02 3.44645e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61976e+04 -1.58726e+03 -2.59761e+05 6.64327e+02 -1.44378e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55513e+04 -8.88271e+04 -6.80169e+04 2.97342e+02 1.63892e+02 Constr. rmsd 3.06209e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 534999 vol min/aver 0.283! load imb.: force 9.8% pme mesh/force 1.115 Step Time 535000 1070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44490e+03 2.41839e+04 1.76710e+04 1.96759e+02 3.50803e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64450e+04 -1.69356e+03 -2.60433e+05 6.33341e+02 -1.45043e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46062e+04 -9.04373e+04 -6.78878e+04 2.92284e+02 6.49739e+02 Constr. rmsd 2.95276e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 535999 vol min/aver 0.280! load imb.: force 10.9% pme mesh/force 1.128 Step Time 536000 1072.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46941e+03 2.42058e+04 1.77290e+04 2.01590e+02 3.41198e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63697e+04 -1.89425e+03 -2.60232e+05 5.97630e+02 -1.45141e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51965e+04 -8.99447e+04 -6.80594e+04 2.95444e+02 2.52212e+02 Constr. rmsd 3.03984e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 536999 vol min/aver 0.276! load imb.: force 10.4% pme mesh/force 1.168 Step Time 537000 1074.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47844e+03 2.43260e+04 1.76678e+04 1.72916e+02 3.43139e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65141e+04 -2.78309e+03 -2.58359e+05 6.58453e+02 -1.43893e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44379e+04 -8.94556e+04 -6.81505e+04 2.91383e+02 -5.31490e+02 Constr. rmsd 2.95996e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 537999 vol min/aver 0.297! load imb.: force 10.9% pme mesh/force 1.175 Step Time 538000 1076.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61711e+03 2.44971e+04 1.77525e+04 1.75410e+02 3.50647e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64346e+04 -2.35305e+03 -2.59532e+05 6.23305e+02 -1.44278e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55192e+04 -8.87593e+04 -6.79775e+04 2.97171e+02 1.59383e+02 Constr. rmsd 3.22211e-06 DD step 538999 vol min/aver 0.277 load imb.: force 11.5% pme mesh/force 1.126 Step Time 539000 1078.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57247e+03 2.42586e+04 1.77505e+04 1.77782e+02 3.41628e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64370e+04 -1.97420e+03 -2.59660e+05 6.30413e+02 -1.44391e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53950e+04 -8.89963e+04 -6.81152e+04 2.96506e+02 1.12252e+02 Constr. rmsd 2.99992e-06 DD step 539999 vol min/aver 0.284 load imb.: force 9.5% pme mesh/force 1.152 Step Time 540000 1080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32077e+03 2.38979e+04 1.76534e+04 2.12274e+02 3.51637e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63978e+04 -1.67689e+03 -2.59804e+05 6.89306e+02 -1.44793e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49363e+04 -8.98569e+04 -6.79644e+04 2.94051e+02 5.11606e+02 Constr. rmsd 3.06004e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 540999 vol min/aver 0.276! load imb.: force 10.0% pme mesh/force 1.153 Step Time 541000 1082.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69908e+03 2.42813e+04 1.77957e+04 1.93507e+02 3.49182e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64755e+04 -2.51539e+03 -2.58656e+05 6.48168e+02 -1.43586e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55748e+04 -8.80114e+04 -6.78114e+04 2.97469e+02 1.04751e+00 Constr. rmsd 3.06531e-06 DD step 541999 vol min/aver 0.283 load imb.: force 10.0% pme mesh/force 1.155 Step Time 542000 1084.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45373e+03 2.49950e+04 1.77417e+04 1.76112e+02 3.42940e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64640e+04 -1.96890e+03 -2.59330e+05 6.37237e+02 -1.43401e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50707e+04 -8.83306e+04 -6.79733e+04 2.94770e+02 1.39964e+02 Constr. rmsd 3.01376e-06 DD step 542999 vol min/aver 0.283 load imb.: force 9.7% pme mesh/force 1.139 Step Time 543000 1086.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35785e+03 2.46196e+04 1.76337e+04 1.75181e+02 3.49182e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62169e+04 -2.33690e+03 -2.59230e+05 5.93547e+02 -1.44479e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55942e+04 -8.88844e+04 -6.79111e+04 2.97572e+02 1.87530e+02 Constr. rmsd 2.97022e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 543999 vol min/aver 0.275! load imb.: force 9.6% pme mesh/force 1.135 Step Time 544000 1088.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41013e+03 2.45402e+04 1.79826e+04 1.71631e+02 3.55611e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63343e+04 -1.99691e+03 -2.59588e+05 5.84611e+02 -1.44005e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52435e+04 -8.87615e+04 -6.78720e+04 2.95695e+02 -1.03282e+02 Constr. rmsd 2.88044e-06 DD step 544999 vol min/aver 0.285 load imb.: force 9.1% pme mesh/force 1.173 Step Time 545000 1090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33646e+03 2.46111e+04 1.77701e+04 1.96751e+02 3.41381e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62026e+04 -1.94603e+03 -2.59107e+05 6.18014e+02 -1.43905e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52320e+04 -8.86725e+04 -6.78578e+04 2.95634e+02 2.53141e+02 Constr. rmsd 2.89475e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 545999 vol min/aver 0.282! load imb.: force 8.9% pme mesh/force 1.142 Step Time 546000 1092.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60916e+03 2.43539e+04 1.77621e+04 1.88938e+02 3.54608e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64196e+04 -2.01572e+03 -2.59570e+05 6.69970e+02 -1.44036e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51155e+04 -8.89209e+04 -6.78037e+04 2.95010e+02 3.16252e+01 Constr. rmsd 2.95025e-06 DD step 546999 vol min/aver 0.295 load imb.: force 7.8% pme mesh/force 1.182 Step Time 547000 1094.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49029e+03 2.40110e+04 1.79329e+04 1.84904e+02 3.42309e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66307e+04 -2.24339e+03 -2.60046e+05 6.31223e+02 -1.44986e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46497e+04 -9.03359e+04 -6.76425e+04 2.92516e+02 -2.04941e+02 Constr. rmsd 2.99105e-06 DD step 547999 vol min/aver 0.285 load imb.: force 10.8% pme mesh/force 1.210 Step Time 548000 1096.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29241e+03 2.41197e+04 1.78122e+04 1.65216e+02 3.49928e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65374e+04 -2.31415e+03 -2.60068e+05 6.24944e+02 -1.45331e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55547e+04 -8.97761e+04 -6.75913e+04 2.97361e+02 7.39529e+00 Constr. rmsd 2.99980e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 548999 vol min/aver 0.257! load imb.: force 11.6% pme mesh/force 1.122 Step Time 549000 1098.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54592e+03 2.45004e+04 1.77058e+04 1.58265e+02 3.56099e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65500e+04 -2.48387e+03 -2.58898e+05 6.16044e+02 -1.43745e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54247e+04 -8.83202e+04 -6.76074e+04 2.96665e+02 -2.21569e+02 Constr. rmsd 3.01232e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 549999 vol min/aver 0.272! load imb.: force 9.1% pme mesh/force 1.140 Step Time 550000 1100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53903e+03 2.43929e+04 1.77565e+04 1.49339e+02 3.53278e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65343e+04 -1.88847e+03 -2.59420e+05 6.12453e+02 -1.43792e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56253e+04 -8.81664e+04 -6.75488e+04 2.97739e+02 7.73609e+02 Constr. rmsd 2.97139e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 550999 vol min/aver 0.263! load imb.: force 13.3% pme mesh/force 1.107 Step Time 551000 1102.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48615e+03 2.47895e+04 1.75950e+04 1.68537e+02 3.39785e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64554e+04 -2.24609e+03 -2.59202e+05 6.39032e+02 -1.43916e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56868e+04 -8.82296e+04 -6.75388e+04 2.98068e+02 5.58554e+01 Constr. rmsd 3.05547e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 551999 vol min/aver 0.281! load imb.: force 10.8% pme mesh/force 1.130 Step Time 552000 1104.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56406e+03 2.45834e+04 1.76077e+04 1.85801e+02 3.37160e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63980e+04 -2.26059e+03 -2.59258e+05 6.21499e+02 -1.44186e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54663e+04 -8.87199e+04 -6.76046e+04 2.96887e+02 8.16996e+01 Constr. rmsd 2.95093e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 552999 vol min/aver 0.280! load imb.: force 11.9% pme mesh/force 1.119 Step Time 553000 1106.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61798e+03 2.43560e+04 1.76806e+04 1.96517e+02 3.39856e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64786e+04 -2.51292e+03 -2.59263e+05 6.27158e+02 -1.44421e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55205e+04 -8.89000e+04 -6.74648e+04 2.97177e+02 -5.27909e+02 Constr. rmsd 3.09682e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 553999 vol min/aver 0.291! load imb.: force 9.7% pme mesh/force 1.115 Step Time 554000 1108.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67190e+03 2.45091e+04 1.77891e+04 1.63536e+02 3.42609e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65290e+04 -1.87529e+03 -2.59832e+05 6.39462e+02 -1.43979e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54918e+04 -8.84872e+04 -6.72907e+04 2.97024e+02 1.12322e+01 Constr. rmsd 2.99077e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 554999 vol min/aver 0.277! load imb.: force 9.2% pme mesh/force 1.165 Step Time 555000 1110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41562e+03 2.45931e+04 1.76711e+04 1.71484e+02 3.45773e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65843e+04 -2.46800e+03 -2.58500e+05 5.79179e+02 -1.43496e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57083e+04 -8.77875e+04 -6.73304e+04 2.98183e+02 2.06584e+02 Constr. rmsd 2.98564e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 555999 vol min/aver 0.295! load imb.: force 13.4% pme mesh/force 1.123 Step Time 556000 1112.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.75754e+03 2.44306e+04 1.77431e+04 2.05875e+02 3.48170e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66513e+04 -2.63133e+03 -2.58843e+05 5.99526e+02 -1.43605e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60592e+04 -8.75457e+04 -6.73207e+04 3.00061e+02 1.46659e+02 Constr. rmsd 3.14511e-06 DD step 556999 vol min/aver 0.316 load imb.: force 8.4% pme mesh/force 1.152 Step Time 557000 1114.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59868e+03 2.45247e+04 1.77560e+04 1.69971e+02 3.44369e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65711e+04 -2.13308e+03 -2.59581e+05 5.92387e+02 -1.44057e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56499e+04 -8.84072e+04 -6.71364e+04 2.97870e+02 3.35028e+02 Constr. rmsd 2.95470e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 557999 vol min/aver 0.304! load imb.: force 12.0% pme mesh/force 1.082 Step Time 558000 1116.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49112e+03 2.44233e+04 1.79575e+04 1.76987e+02 3.48606e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67465e+04 -2.27997e+03 -2.59725e+05 6.24237e+02 -1.44100e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52802e+04 -8.88193e+04 -6.72202e+04 2.95891e+02 1.22876e+02 Constr. rmsd 3.14249e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 558999 vol min/aver 0.300! load imb.: force 7.6% pme mesh/force 1.137 Step Time 559000 1118.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55125e+03 2.41969e+04 1.78809e+04 2.01736e+02 3.48240e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66396e+04 -2.29271e+03 -2.58840e+05 6.53555e+02 -1.43526e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47114e+04 -8.88149e+04 -6.72491e+04 2.92847e+02 7.75163e+01 Constr. rmsd 3.12139e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 559999 vol min/aver 0.311! load imb.: force 10.2% pme mesh/force 1.096 Step Time 560000 1120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54431e+03 2.42689e+04 1.78396e+04 1.77370e+02 3.35750e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63803e+04 -2.77336e+03 -2.58971e+05 6.09522e+02 -1.44567e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56187e+04 -8.89480e+04 -6.72690e+04 2.97703e+02 -2.53735e+02 Constr. rmsd 3.05340e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 560999 vol min/aver 0.324! load imb.: force 12.1% pme mesh/force 1.056 Step Time 561000 1122.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52631e+03 2.48784e+04 1.78856e+04 2.17440e+02 3.45963e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64596e+04 -2.10736e+03 -2.59219e+05 6.71342e+02 -1.43228e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49434e+04 -8.82846e+04 -6.71382e+04 2.94089e+02 -4.55959e+02 Constr. rmsd 3.20069e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 561999 vol min/aver 0.307! load imb.: force 9.6% pme mesh/force 1.112 Step Time 562000 1124.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55727e+03 2.44227e+04 1.77220e+04 1.70035e+02 3.32159e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63150e+04 -2.25328e+03 -2.58638e+05 6.09238e+02 -1.43774e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50820e+04 -8.86920e+04 -6.70765e+04 2.94831e+02 -2.75771e+02 Constr. rmsd 2.96599e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 562999 vol min/aver 0.293! load imb.: force 11.6% pme mesh/force 1.168 Step Time 563000 1126.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35245e+03 2.46001e+04 1.78091e+04 1.50205e+02 3.44258e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63794e+04 -2.73478e+03 -2.58622e+05 6.20593e+02 -1.44002e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50277e+04 -8.89742e+04 -6.70750e+04 2.94540e+02 1.47279e+02 Constr. rmsd 3.10619e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 563999 vol min/aver 0.294! load imb.: force 10.1% pme mesh/force 1.185 Step Time 564000 1128.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33206e+03 2.44315e+04 1.77908e+04 1.70830e+02 3.46714e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64558e+04 -2.47175e+03 -2.58944e+05 6.08497e+02 -1.44159e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52462e+04 -8.89128e+04 -6.70368e+04 2.95709e+02 6.19844e+02 Constr. rmsd 2.99500e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 564999 vol min/aver 0.295! load imb.: force 10.3% pme mesh/force 1.192 Step Time 565000 1130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65282e+03 2.44015e+04 1.78478e+04 2.39692e+02 3.42486e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65582e+04 -2.11423e+03 -2.58571e+05 6.22803e+02 -1.42938e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54950e+04 -8.74427e+04 -6.70796e+04 2.97041e+02 1.66846e+02 Constr. rmsd 3.03265e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 565999 vol min/aver 0.283! load imb.: force 12.3% pme mesh/force 1.142 Step Time 566000 1132.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71703e+03 2.44667e+04 1.77290e+04 1.92558e+02 3.40900e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65634e+04 -1.76404e+03 -2.59998e+05 6.28180e+02 -1.44057e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52927e+04 -8.87639e+04 -6.68953e+04 2.95958e+02 1.64422e+02 Constr. rmsd 3.08185e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 566999 vol min/aver 0.304! load imb.: force 13.3% pme mesh/force 1.118 Step Time 567000 1134.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60851e+03 2.42804e+04 1.76905e+04 1.82619e+02 3.40215e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67124e+04 -2.79177e+03 -2.59174e+05 6.36832e+02 -1.44453e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52079e+04 -8.92448e+04 -6.67141e+04 2.95504e+02 -1.56180e+02 Constr. rmsd 3.15362e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 567999 vol min/aver 0.320! load imb.: force 12.1% pme mesh/force 1.127 Step Time 568000 1136.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43166e+03 2.42626e+04 1.76925e+04 1.76329e+02 3.39080e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65239e+04 -2.63711e+03 -2.59531e+05 6.44713e+02 -1.45045e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46526e+04 -9.03928e+04 -6.67226e+04 2.92532e+02 2.74054e+00 Constr. rmsd 2.97834e-06 DD step 568999 vol min/aver 0.286 load imb.: force 18.7% pme mesh/force 1.045 Step Time 569000 1138.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45540e+03 2.41834e+04 1.75972e+04 1.70672e+02 3.50595e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67698e+04 -2.74708e+03 -2.59249e+05 6.20805e+02 -1.44693e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42081e+04 -9.04849e+04 -6.68063e+04 2.90153e+02 -2.80279e+02 Constr. rmsd 3.02139e-06 DD step 569999 vol min/aver 0.289 load imb.: force 13.3% pme mesh/force 1.171 Step Time 570000 1140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60345e+03 2.42458e+04 1.78447e+04 1.63902e+02 3.38580e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65232e+04 -2.35530e+03 -2.59816e+05 6.11450e+02 -1.44794e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53192e+04 -8.94743e+04 -6.67290e+04 2.96100e+02 1.08955e+01 Constr. rmsd 3.14490e-06 DD step 570999 vol min/aver 0.296 load imb.: force 11.7% pme mesh/force 1.145 Step Time 571000 1142.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57592e+03 2.41079e+04 1.78775e+04 1.55771e+02 3.49614e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65866e+04 -1.90800e+03 -2.60358e+05 5.61173e+02 -1.44905e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48013e+04 -9.01035e+04 -6.66470e+04 2.93328e+02 1.43509e+02 Constr. rmsd 2.97511e-06 DD step 571999 vol min/aver 0.277 load imb.: force 10.5% pme mesh/force 1.140 Step Time 572000 1144.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63506e+03 2.44721e+04 1.76747e+04 2.53760e+02 3.33241e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66564e+04 -2.51887e+03 -2.59321e+05 5.73575e+02 -1.44242e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47258e+04 -8.95165e+04 -6.66489e+04 2.92924e+02 -1.91594e+01 Constr. rmsd 2.94167e-06 DD step 572999 vol min/aver 0.285 load imb.: force 8.9% pme mesh/force 1.162 Step Time 573000 1146.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.73371e+03 2.44986e+04 1.76163e+04 1.76839e+02 3.32152e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65130e+04 -2.35117e+03 -2.59543e+05 6.60585e+02 -1.44373e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53976e+04 -8.89757e+04 -6.67142e+04 2.96520e+02 -1.70364e+02 Constr. rmsd 2.94246e-06 DD step 573999 vol min/aver 0.269 load imb.: force 9.8% pme mesh/force 1.151 Step Time 574000 1148.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41206e+03 2.41060e+04 1.76684e+04 1.96221e+02 3.51015e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64525e+04 -1.76447e+03 -2.59891e+05 6.58191e+02 -1.44652e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51902e+04 -8.94615e+04 -6.67844e+04 2.95410e+02 3.65698e+02 Constr. rmsd 2.98846e-06 DD step 574999 vol min/aver 0.293 load imb.: force 8.3% pme mesh/force 1.165 Step Time 575000 1150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32991e+03 2.35579e+04 1.77381e+04 1.97756e+02 3.38744e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65027e+04 -1.69020e+03 -2.60492e+05 5.95452e+02 -1.45873e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48838e+04 -9.09896e+04 -6.65991e+04 2.93770e+02 2.84692e+02 Constr. rmsd 3.03115e-06 DD step 575999 vol min/aver 0.308 load imb.: force 9.6% pme mesh/force 1.168 Step Time 576000 1152.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44542e+03 2.37724e+04 1.76753e+04 1.92158e+02 3.54486e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67359e+04 -2.14805e+03 -2.60293e+05 5.80628e+02 -1.45494e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48561e+04 -9.06381e+04 -6.65397e+04 2.93621e+02 5.31706e+02 Constr. rmsd 2.86111e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 576999 vol min/aver 0.305! load imb.: force 12.4% pme mesh/force 1.157 Step Time 577000 1154.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36833e+03 2.45159e+04 1.79448e+04 1.67228e+02 3.50757e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66169e+04 -2.68672e+03 -2.59570e+05 6.28494e+02 -1.44507e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48636e+04 -8.96434e+04 -6.63501e+04 2.93662e+02 -6.74821e+01 Constr. rmsd 2.89581e-06 DD step 577999 vol min/aver 0.293 load imb.: force 10.3% pme mesh/force 1.182 Step Time 578000 1156.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67927e+03 2.42616e+04 1.76635e+04 1.74390e+02 3.41959e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67042e+04 -1.44024e+03 -2.60438e+05 6.24365e+02 -1.44351e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61019e+04 -8.82493e+04 -6.63243e+04 3.00289e+02 4.35698e+02 Constr. rmsd 3.12149e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 578999 vol min/aver 0.302! load imb.: force 11.2% pme mesh/force 1.166 Step Time 579000 1158.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51846e+03 2.42905e+04 1.77316e+04 2.21514e+02 3.37464e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66283e+04 -2.61310e+03 -2.58780e+05 5.98740e+02 -1.44029e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49233e+04 -8.91061e+04 -6.63363e+04 2.93981e+02 -3.06508e+02 Constr. rmsd 3.07915e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 579999 vol min/aver 0.281! load imb.: force 9.1% pme mesh/force 1.116 Step Time 580000 1160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49215e+03 2.47185e+04 1.77856e+04 1.78746e+02 3.35238e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.68650e+04 -2.88354e+03 -2.57971e+05 6.01207e+02 -1.42861e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58854e+04 -8.69757e+04 -6.63867e+04 2.99131e+02 1.79399e+02 Constr. rmsd 3.14115e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 580999 vol min/aver 0.282! load imb.: force 9.6% pme mesh/force 1.124 Step Time 581000 1162.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63170e+03 2.43043e+04 1.77694e+04 1.66980e+02 3.50201e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.69535e+04 -2.22439e+03 -2.59320e+05 6.41737e+02 -1.43574e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52493e+04 -8.83252e+04 -6.63035e+04 2.95726e+02 4.62876e+02 Constr. rmsd 2.99123e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 581999 vol min/aver 0.292! load imb.: force 10.1% pme mesh/force 1.160 Step Time 582000 1164.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31664e+03 2.46022e+04 1.75466e+04 1.83454e+02 3.34721e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67699e+04 -2.44725e+03 -2.59469e+05 6.29233e+02 -1.44521e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52599e+04 -8.92609e+04 -6.63290e+04 2.95783e+02 -1.40200e+02 Constr. rmsd 2.91237e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 582999 vol min/aver 0.305! load imb.: force 8.5% pme mesh/force 1.169 Step Time 583000 1166.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64628e+03 2.42229e+04 1.76451e+04 1.77554e+02 3.36980e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66737e+04 -2.31918e+03 -2.60089e+05 6.69034e+02 -1.45004e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50593e+04 -8.99445e+04 -6.62895e+04 2.94709e+02 -3.70972e+02 Constr. rmsd 2.94171e-06 DD step 583999 vol min/aver 0.292 load imb.: force 10.1% pme mesh/force 1.142 Step Time 584000 1168.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51877e+03 2.43837e+04 1.75118e+04 1.66847e+02 3.53516e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.69225e+04 -1.24480e+03 -2.60897e+05 5.73408e+02 -1.44530e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46393e+04 -8.98902e+04 -6.62012e+04 2.92461e+02 6.88840e+02 Constr. rmsd 2.96978e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 584999 vol min/aver 0.291! load imb.: force 12.4% pme mesh/force 1.088 Step Time 585000 1170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45398e+03 2.43389e+04 1.76531e+04 1.87687e+02 3.51107e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67746e+04 -2.09325e+03 -2.59745e+05 6.20632e+02 -1.44298e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48129e+04 -8.94853e+04 -6.61584e+04 2.93390e+02 -1.74443e+02 Constr. rmsd 3.29595e-06 DD step 585999 vol min/aver 0.269 load imb.: force 9.1% pme mesh/force 1.138 Step Time 586000 1172.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48566e+03 2.42110e+04 1.76082e+04 1.80146e+02 3.33485e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67080e+04 -1.78783e+03 -2.60446e+05 6.16896e+02 -1.45090e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52884e+04 -8.98013e+04 -6.59837e+04 2.95935e+02 2.03526e+02 Constr. rmsd 3.08452e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 586999 vol min/aver 0.301! load imb.: force 8.7% pme mesh/force 1.158 Step Time 587000 1174.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36124e+03 2.44881e+04 1.78784e+04 1.95088e+02 3.38853e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65900e+04 -2.16192e+03 -2.59489e+05 6.14818e+02 -1.44135e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52513e+04 -8.88833e+04 -6.60005e+04 2.95737e+02 3.02754e+02 Constr. rmsd 3.09413e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 587999 vol min/aver 0.293! load imb.: force 8.8% pme mesh/force 1.172 Step Time 588000 1176.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49585e+03 2.45047e+04 1.76806e+04 2.15229e+02 3.42594e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67323e+04 -1.44698e+03 -2.60185e+05 6.38376e+02 -1.43939e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50705e+04 -8.88681e+04 -6.60719e+04 2.94769e+02 5.27006e+02 Constr. rmsd 2.98959e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 588999 vol min/aver 0.289! load imb.: force 10.7% pme mesh/force 1.122 Step Time 589000 1178.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50784e+03 2.41916e+04 1.77163e+04 1.61619e+02 3.38808e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66558e+04 -2.15292e+03 -2.59016e+05 6.06822e+02 -1.43940e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50951e+04 -8.88454e+04 -6.61029e+04 2.94900e+02 -2.26940e+02 Constr. rmsd 2.82940e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 589999 vol min/aver 0.296! load imb.: force 8.2% pme mesh/force 1.169 Step Time 590000 1180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61658e+03 2.45104e+04 1.77975e+04 1.81350e+02 3.39982e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67899e+04 -2.16802e+03 -2.59562e+05 6.28057e+02 -1.43806e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52845e+04 -8.85217e+04 -6.61546e+04 2.95914e+02 -1.00309e+02 Constr. rmsd 2.92620e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 590999 vol min/aver 0.300! load imb.: force 15.7% pme mesh/force 1.117 Step Time 591000 1182.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56988e+03 2.47215e+04 1.76768e+04 2.19790e+02 3.48464e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65524e+04 -2.88146e+03 -2.58087e+05 6.65005e+02 -1.43078e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57101e+04 -8.73683e+04 -6.59648e+04 2.98192e+02 -2.15744e+01 Constr. rmsd 2.92083e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 591999 vol min/aver 0.295! load imb.: force 9.1% pme mesh/force 1.171 Step Time 592000 1184.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49338e+03 2.43229e+04 1.77156e+04 1.93129e+02 3.40755e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67944e+04 -1.46490e+03 -2.60586e+05 6.29363e+02 -1.44495e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53949e+04 -8.91001e+04 -6.59741e+04 2.96506e+02 3.74859e+02 Constr. rmsd 2.97999e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 592999 vol min/aver 0.290! load imb.: force 10.1% pme mesh/force 1.115 Step Time 593000 1186.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46131e+03 2.45642e+04 1.76375e+04 1.48882e+02 3.32324e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67377e+04 -2.33057e+03 -2.59110e+05 6.05261e+02 -1.43962e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54584e+04 -8.85041e+04 -6.58481e+04 2.96846e+02 -1.77756e+02 Constr. rmsd 3.00748e-06 DD step 593999 vol min/aver 0.310 load imb.: force 12.9% pme mesh/force 1.103 Step Time 594000 1188.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28800e+03 2.51255e+04 1.77444e+04 2.17709e+02 3.33987e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67462e+04 -2.49224e+03 -2.58595e+05 6.19214e+02 -1.43007e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54071e+04 -8.75996e+04 -6.59535e+04 2.96570e+02 -1.81408e+02 Constr. rmsd 3.11330e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 594999 vol min/aver 0.316! load imb.: force 9.6% pme mesh/force 1.277 Step Time 595000 1190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71194e+03 2.44144e+04 1.78330e+04 2.00226e+02 3.29105e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66306e+04 -2.58958e+03 -2.58766e+05 6.11242e+02 -1.43664e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55938e+04 -8.80698e+04 -6.59260e+04 2.97570e+02 -2.54947e+02 Constr. rmsd 3.04450e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 595999 vol min/aver 0.304! load imb.: force 9.8% pme mesh/force 1.319 Step Time 596000 1192.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65766e+03 2.44299e+04 1.76607e+04 1.98814e+02 3.45126e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67165e+04 -1.91701e+03 -2.59497e+05 6.02635e+02 -1.43697e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54495e+04 -8.82471e+04 -6.57124e+04 2.96798e+02 1.66657e+02 Constr. rmsd 3.06734e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 596999 vol min/aver 0.292! load imb.: force 8.6% pme mesh/force 1.155 Step Time 597000 1194.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43439e+03 2.44292e+04 1.78789e+04 1.85897e+02 3.36654e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.68475e+04 -2.19804e+03 -2.59720e+05 6.41294e+02 -1.44134e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62373e+04 -8.78972e+04 -6.58151e+04 3.01014e+02 -6.29838e+00 Constr. rmsd 3.18030e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 597999 vol min/aver 0.290! load imb.: force 12.6% pme mesh/force 1.180 Step Time 598000 1196.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60060e+03 2.47187e+04 1.79100e+04 1.90825e+02 3.44838e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67658e+04 -1.83737e+03 -2.59161e+05 6.65037e+02 -1.42699e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54821e+04 -8.72172e+04 -6.57778e+04 2.96972e+02 1.01402e+03 Constr. rmsd 3.12354e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 598999 vol min/aver 0.304! load imb.: force 9.8% pme mesh/force 1.286 Step Time 599000 1198.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63422e+03 2.45603e+04 1.77659e+04 1.83764e+02 3.40939e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65189e+04 -1.67375e+03 -2.59599e+05 6.28520e+02 -1.43572e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49650e+04 -8.86069e+04 -6.56809e+04 2.94204e+02 3.85996e+02 Constr. rmsd 3.04422e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 599999 vol min/aver 0.305! load imb.: force 8.8% pme mesh/force 1.166 Step Time 600000 1200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39993e+03 2.46195e+04 1.77759e+04 1.85831e+02 3.35114e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62728e+04 -1.83544e+03 -2.58997e+05 5.84674e+02 -1.43643e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44116e+04 -8.92310e+04 -6.56935e+04 2.91242e+02 1.90695e+02 Constr. rmsd 2.92014e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 600999 vol min/aver 0.311! load imb.: force 8.0% pme mesh/force 1.201 Step Time 601000 1202.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41559e+03 2.40280e+04 1.77438e+04 1.85417e+02 3.39382e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65041e+04 -2.27331e+03 -2.58940e+05 6.07323e+02 -1.44335e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44473e+04 -8.98882e+04 -6.55603e+04 2.91433e+02 -5.43174e+02 Constr. rmsd 3.03754e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 601999 vol min/aver 0.289! load imb.: force 10.5% pme mesh/force 1.309 Step Time 602000 1204.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28801e+03 2.41770e+04 1.77426e+04 2.29814e+02 3.42372e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63737e+04 -2.18167e+03 -2.59627e+05 6.05003e+02 -1.44968e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50088e+04 -8.99596e+04 -6.55342e+04 2.94439e+02 2.73978e+02 Constr. rmsd 3.01313e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 602999 vol min/aver 0.296! load imb.: force 10.0% pme mesh/force 1.293 Step Time 603000 1206.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25042e+03 2.44231e+04 1.80106e+04 1.71246e+02 3.43710e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64469e+04 -2.38585e+03 -2.58954e+05 5.97055e+02 -1.44004e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55700e+04 -8.84338e+04 -6.55303e+04 2.97443e+02 2.78099e+02 Constr. rmsd 2.99239e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 603999 vol min/aver 0.299! load imb.: force 9.3% pme mesh/force 1.308 Step Time 604000 1208.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62798e+03 2.51120e+04 1.78350e+04 1.80875e+02 3.40006e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62986e+04 -2.30778e+03 -2.58347e+05 6.12545e+02 -1.42588e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60231e+04 -8.65648e+04 -6.55127e+04 2.99868e+02 -2.02633e+02 Constr. rmsd 2.98050e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 604999 vol min/aver 0.307! load imb.: force 9.2% pme mesh/force 1.304 Step Time 605000 1210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58651e+03 2.47364e+04 1.81125e+04 2.18505e+02 3.39023e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62863e+04 -1.74181e+03 -2.59193e+05 6.16420e+02 -1.42988e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55123e+04 -8.74752e+04 -6.55037e+04 2.97134e+02 1.60216e+02 Constr. rmsd 2.99993e-06 DD step 605999 vol min/aver 0.287 load imb.: force 8.2% pme mesh/force 1.292 Step Time 606000 1212.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46084e+03 2.43214e+04 1.78361e+04 1.79901e+02 3.58967e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64414e+04 -1.51966e+03 -2.60172e+05 6.10959e+02 -1.44252e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64650e+04 -8.77865e+04 -6.55963e+04 3.02233e+02 -7.95016e+01 Constr. rmsd 2.99280e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 606999 vol min/aver 0.271! load imb.: force 10.4% pme mesh/force 1.254 Step Time 607000 1214.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49042e+03 2.43791e+04 1.80452e+04 1.65640e+02 3.47627e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64392e+04 -2.68815e+03 -2.58866e+05 6.69052e+02 -1.43889e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49403e+04 -8.89487e+04 -6.55608e+04 2.94072e+02 -4.14140e+02 Constr. rmsd 2.94096e-06 DD step 607999 vol min/aver 0.286 load imb.: force 10.7% pme mesh/force 1.198 Step Time 608000 1216.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51450e+03 2.41581e+04 1.79239e+04 1.99104e+02 3.42007e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63133e+04 -2.25555e+03 -2.58927e+05 6.53770e+02 -1.44000e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55796e+04 -8.84202e+04 -6.55415e+04 2.97494e+02 -2.95918e+02 Constr. rmsd 3.01976e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 608999 vol min/aver 0.269! load imb.: force 11.4% pme mesh/force 1.164 Step Time 609000 1218.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53812e+03 2.46940e+04 1.79352e+04 1.92300e+02 3.39684e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63997e+04 -2.42769e+03 -2.58804e+05 6.47503e+02 -1.43428e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55246e+04 -8.79033e+04 -6.53986e+04 2.97200e+02 -2.93737e+02 Constr. rmsd 3.06559e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 609999 vol min/aver 0.273! load imb.: force 9.9% pme mesh/force 1.204 Step Time 610000 1220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52261e+03 2.42505e+04 1.78603e+04 1.75272e+02 3.37868e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65032e+04 -1.91476e+03 -2.59087e+05 6.40918e+02 -1.43670e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53739e+04 -8.82964e+04 -6.52941e+04 2.96393e+02 3.67209e+02 Constr. rmsd 2.94015e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 610999 vol min/aver 0.297! load imb.: force 8.8% pme mesh/force 1.298 Step Time 611000 1222.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42495e+03 2.40004e+04 1.79385e+04 1.65749e+02 3.36875e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64254e+04 -1.97098e+03 -2.59565e+05 5.96186e+02 -1.44616e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56219e+04 -8.89939e+04 -6.52772e+04 2.97721e+02 3.35749e+01 Constr. rmsd 2.95236e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 611999 vol min/aver 0.279! load imb.: force 8.4% pme mesh/force 1.285 Step Time 612000 1224.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51773e+03 2.41411e+04 1.80190e+04 1.70103e+02 3.58004e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66275e+04 -1.92894e+03 -2.59087e+05 5.83674e+02 -1.43376e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51395e+04 -8.82370e+04 -6.53340e+04 2.95138e+02 -5.06850e+01 Constr. rmsd 3.08249e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 612999 vol min/aver 0.293! load imb.: force 9.1% pme mesh/force 1.223 Step Time 613000 1226.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47762e+03 2.43738e+04 1.78868e+04 2.25970e+02 3.45789e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65118e+04 -2.91693e+03 -2.58952e+05 6.12378e+02 -1.44323e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.40591e+04 -9.02637e+04 -6.52652e+04 2.89355e+02 -3.88006e+02 Constr. rmsd 2.85947e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 613999 vol min/aver 0.300! load imb.: force 10.3% pme mesh/force 1.134 Step Time 614000 1228.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33837e+03 2.41846e+04 1.81275e+04 1.43291e+02 3.50564e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65163e+04 -2.45548e+03 -2.59546e+05 5.47519e+02 -1.44638e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55499e+04 -8.90885e+04 -6.52294e+04 2.97335e+02 -1.10799e+02 Constr. rmsd 2.96377e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 614999 vol min/aver 0.321! load imb.: force 13.3% pme mesh/force 1.124 Step Time 615000 1230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43247e+03 2.45311e+04 1.81062e+04 2.10411e+02 3.55175e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65869e+04 -2.14355e+03 -2.59360e+05 6.55965e+02 -1.43428e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52205e+04 -8.82079e+04 -6.50476e+04 2.95572e+02 1.30974e+02 Constr. rmsd 2.86045e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 615999 vol min/aver 0.317! load imb.: force 9.9% pme mesh/force 1.127 Step Time 616000 1232.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42534e+03 2.47298e+04 1.78954e+04 2.21726e+02 3.40186e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64306e+04 -2.27955e+03 -2.59207e+05 5.94236e+02 -1.43788e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55520e+04 -8.82356e+04 -6.51342e+04 2.97346e+02 2.74481e+02 Constr. rmsd 3.05927e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 616999 vol min/aver 0.308! load imb.: force 9.3% pme mesh/force 1.150 Step Time 617000 1234.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56178e+03 2.41536e+04 1.80601e+04 2.18302e+02 3.30212e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60830e+04 -2.02861e+03 -2.59188e+05 6.56738e+02 -1.44181e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54660e+04 -8.87150e+04 -6.52258e+04 2.96886e+02 -3.90528e+02 Constr. rmsd 3.15143e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 617999 vol min/aver 0.280! load imb.: force 15.0% pme mesh/force 1.150 Step Time 618000 1236.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42554e+03 2.45303e+04 1.80766e+04 1.75403e+02 3.52720e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62132e+04 -2.45081e+03 -2.58701e+05 6.42392e+02 -1.43562e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54075e+04 -8.81541e+04 -6.51206e+04 2.96573e+02 9.64612e+01 Constr. rmsd 3.04187e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 618999 vol min/aver 0.276! load imb.: force 18.3% pme mesh/force 1.115 Step Time 619000 1238.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60174e+03 2.47058e+04 1.82610e+04 1.92209e+02 3.48940e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61009e+04 -2.12168e+03 -2.58983e+05 6.41448e+02 -1.43112e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59893e+04 -8.71228e+04 -6.50899e+04 2.99687e+02 4.52901e+01 Constr. rmsd 3.01067e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 619999 vol min/aver 0.293! load imb.: force 9.1% pme mesh/force 1.147 Step Time 620000 1240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.83547e+03 2.44576e+04 1.81890e+04 1.76063e+02 3.48548e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62889e+04 -1.69269e+03 -2.58888e+05 5.78452e+02 -1.42570e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49651e+04 -8.76049e+04 -6.49827e+04 2.94205e+02 2.16491e+02 Constr. rmsd 2.86591e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 620999 vol min/aver 0.293! load imb.: force 10.3% pme mesh/force 1.090 Step Time 621000 1242.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46798e+03 2.45236e+04 1.79681e+04 1.89229e+02 3.40957e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63574e+04 -2.78819e+03 -2.57713e+05 6.15374e+02 -1.42970e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56282e+04 -8.73422e+04 -6.50597e+04 2.97754e+02 -1.86761e+02 Constr. rmsd 3.04917e-06 DD step 621999 vol min/aver 0.303 load imb.: force 8.6% pme mesh/force 1.152 Step Time 622000 1244.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70217e+03 2.44485e+04 1.79333e+04 1.51301e+02 3.45753e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61854e+04 -2.31037e+03 -2.59375e+05 6.10617e+02 -1.44196e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56371e+04 -8.85590e+04 -6.49671e+04 2.97802e+02 -1.82599e+02 Constr. rmsd 2.89350e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 622999 vol min/aver 0.283! load imb.: force 9.4% pme mesh/force 1.267 Step Time 623000 1246.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55653e+03 2.44196e+04 1.77635e+04 1.82734e+02 3.34748e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63060e+04 -2.05672e+03 -2.58787e+05 6.16192e+02 -1.43652e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53297e+04 -8.83223e+04 -6.49321e+04 2.96156e+02 -2.67989e+02 Constr. rmsd 2.90279e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 623999 vol min/aver 0.293! load imb.: force 8.5% pme mesh/force 1.150 Step Time 624000 1248.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59356e+03 2.44689e+04 1.79832e+04 2.17541e+02 3.46203e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63160e+04 -2.13497e+03 -2.58410e+05 6.02825e+02 -1.42901e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52651e+04 -8.76363e+04 -6.49635e+04 2.95810e+02 1.03421e+02 Constr. rmsd 3.07752e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 624999 vol min/aver 0.293! load imb.: force 10.2% pme mesh/force 1.176 Step Time 625000 1250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61764e+03 2.46094e+04 1.78029e+04 1.98084e+02 3.41659e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63382e+04 -3.02190e+03 -2.57931e+05 6.19083e+02 -1.43351e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57984e+04 -8.75523e+04 -6.48913e+04 2.98665e+02 -4.06680e+02 Constr. rmsd 3.09274e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 625999 vol min/aver 0.300! load imb.: force 9.2% pme mesh/force 1.266 Step Time 626000 1252.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50129e+03 2.44227e+04 1.78066e+04 1.97172e+02 3.46269e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61147e+04 -2.20691e+03 -2.58431e+05 6.68830e+02 -1.43464e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46381e+04 -8.88260e+04 -6.47445e+04 2.92454e+02 -1.06551e+01 Constr. rmsd 2.96494e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 626999 vol min/aver 0.289! load imb.: force 10.2% pme mesh/force 1.143 Step Time 627000 1254.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52674e+03 2.41515e+04 1.77150e+04 1.73534e+02 3.44126e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61989e+04 -2.42858e+03 -2.58439e+05 5.96079e+02 -1.44064e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55318e+04 -8.85327e+04 -6.46784e+04 2.97238e+02 -5.54273e+01 Constr. rmsd 3.09777e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 627999 vol min/aver 0.293! load imb.: force 8.0% pme mesh/force 1.180 Step Time 628000 1256.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47146e+03 2.45393e+04 1.78965e+04 2.11986e+02 3.42470e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62188e+04 -2.33664e+03 -2.58728e+05 6.41498e+02 -1.43660e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54646e+04 -8.81958e+04 -6.47020e+04 2.96878e+02 2.66125e+02 Constr. rmsd 3.09311e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 628999 vol min/aver 0.294! load imb.: force 12.5% pme mesh/force 1.200 Step Time 629000 1258.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49599e+03 2.40916e+04 1.78546e+04 1.88886e+02 3.49271e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61966e+04 -2.13543e+03 -2.59256e+05 5.81348e+02 -1.44490e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56713e+04 -8.88186e+04 -6.45720e+04 2.97985e+02 2.20764e+02 Constr. rmsd 2.95132e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 629999 vol min/aver 0.299! load imb.: force 9.7% pme mesh/force 1.135 Step Time 630000 1260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62095e+03 2.41811e+04 1.79670e+04 1.58653e+02 3.43674e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61024e+04 -2.01763e+03 -2.59195e+05 6.45569e+02 -1.44100e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54920e+04 -8.86080e+04 -6.43915e+04 2.97025e+02 6.50471e+02 Constr. rmsd 2.96693e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 630999 vol min/aver 0.298! load imb.: force 8.8% pme mesh/force 1.171 Step Time 631000 1262.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35422e+03 2.40691e+04 1.78676e+04 1.89794e+02 3.33287e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61476e+04 -2.58936e+03 -2.58897e+05 6.06173e+02 -1.44919e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56713e+04 -8.92474e+04 -6.44108e+04 2.97985e+02 -1.86887e+02 Constr. rmsd 3.01512e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 631999 vol min/aver 0.305! load imb.: force 8.9% pme mesh/force 1.166 Step Time 632000 1264.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50323e+03 2.44213e+04 1.76772e+04 1.85241e+02 3.37420e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61826e+04 -1.74933e+03 -2.60066e+05 6.42115e+02 -1.44830e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48802e+04 -8.99496e+04 -6.44183e+04 2.93750e+02 5.16321e+01 Constr. rmsd 3.02763e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 632999 vol min/aver 0.290! load imb.: force 9.9% pme mesh/force 1.110 Step Time 633000 1266.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44302e+03 2.39694e+04 1.78171e+04 1.68803e+02 3.45874e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64298e+04 -2.25213e+03 -2.58809e+05 6.17099e+02 -1.44157e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56139e+04 -8.85435e+04 -6.44215e+04 2.97677e+02 6.37740e+02 Constr. rmsd 3.05605e-06 DD step 633999 vol min/aver 0.293 load imb.: force 9.8% pme mesh/force 1.214 Step Time 634000 1268.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55961e+03 2.44261e+04 1.79002e+04 1.77844e+02 3.35914e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62144e+04 -2.10402e+03 -2.58883e+05 6.21137e+02 -1.43728e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51932e+04 -8.85350e+04 -6.45037e+04 2.95426e+02 -9.36593e+01 Constr. rmsd 3.11554e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 634999 vol min/aver 0.281! load imb.: force 8.7% pme mesh/force 1.273 Step Time 635000 1270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53267e+03 2.45421e+04 1.77612e+04 1.95659e+02 3.33275e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62347e+04 -1.66451e+03 -2.60519e+05 6.26793e+02 -1.44958e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53211e+04 -8.96369e+04 -6.44044e+04 2.96110e+02 2.17250e+02 Constr. rmsd 3.12673e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 635999 vol min/aver 0.306! load imb.: force 12.4% pme mesh/force 1.195 Step Time 636000 1272.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35823e+03 2.44111e+04 1.77235e+04 2.33488e+02 3.45354e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61968e+04 -1.50002e+03 -2.60035e+05 6.16336e+02 -1.44542e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55282e+04 -8.90136e+04 -6.43009e+04 2.97219e+02 2.77237e+02 Constr. rmsd 3.01569e-06 DD step 636999 vol min/aver 0.303 load imb.: force 8.4% pme mesh/force 1.169 Step Time 637000 1274.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56193e+03 2.42978e+04 1.79983e+04 2.18311e+02 3.42860e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61871e+04 -1.55497e+03 -2.59509e+05 6.49087e+02 -1.43723e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46105e+04 -8.91126e+04 -6.42902e+04 2.92307e+02 -1.10303e+02 Constr. rmsd 2.88185e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 637999 vol min/aver 0.287! load imb.: force 7.2% pme mesh/force 1.182 Step Time 638000 1276.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59365e+03 2.45637e+04 1.78176e+04 1.72983e+02 3.34530e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62838e+04 -1.78230e+03 -2.59021e+05 5.89677e+02 -1.43437e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49369e+04 -8.85000e+04 -6.41425e+04 2.94054e+02 2.85620e+02 Constr. rmsd 3.03683e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 638999 vol min/aver 0.304! load imb.: force 8.7% pme mesh/force 1.154 Step Time 639000 1278.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54223e+03 2.41870e+04 1.78654e+04 1.60686e+02 3.42634e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63686e+04 -2.57090e+03 -2.59104e+05 6.48286e+02 -1.44476e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56932e+04 -8.87831e+04 -6.39787e+04 2.98102e+02 -3.28665e+02 Constr. rmsd 2.97151e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 639999 vol min/aver 0.308! load imb.: force 9.8% pme mesh/force 1.127 Step Time 640000 1280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62166e+03 2.42142e+04 1.77994e+04 2.05577e+02 3.47965e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64338e+04 -2.19415e+03 -2.59214e+05 6.49083e+02 -1.44005e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48452e+04 -8.91596e+04 -6.38984e+04 2.93563e+02 4.93725e+02 Constr. rmsd 3.01362e-06 DD step 640999 vol min/aver 0.303 load imb.: force 15.2% pme mesh/force 1.147 Step Time 641000 1282.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49618e+03 2.41150e+04 1.77624e+04 2.16960e+02 3.38481e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63334e+04 -2.65881e+03 -2.59409e+05 6.47715e+02 -1.45111e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51466e+04 -8.99648e+04 -6.37677e+04 2.95176e+02 2.39033e+02 Constr. rmsd 2.92672e-06 DD step 641999 vol min/aver 0.289 load imb.: force 10.4% pme mesh/force 1.172 Step Time 642000 1284.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35483e+03 2.44245e+04 1.77395e+04 1.89508e+02 3.56008e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61193e+04 -2.42962e+03 -2.59745e+05 6.20649e+02 -1.45167e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49362e+04 -9.02304e+04 -6.37830e+04 2.94050e+02 3.73514e+02 Constr. rmsd 2.96972e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 642999 vol min/aver 0.284! load imb.: force 10.9% pme mesh/force 1.241 Step Time 643000 1286.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43620e+03 2.42667e+04 1.78722e+04 2.03401e+02 3.35932e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62933e+04 -2.07187e+03 -2.60207e+05 6.14559e+02 -1.45233e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49311e+04 -9.03022e+04 -6.36941e+04 2.94023e+02 1.43441e+02 Constr. rmsd 2.93183e-06 DD step 643999 vol min/aver 0.298 load imb.: force 9.6% pme mesh/force 1.157 Step Time 644000 1288.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55974e+03 2.42553e+04 1.78500e+04 1.89992e+02 3.34995e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62429e+04 -2.10466e+03 -2.59313e+05 6.36448e+02 -1.44333e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48858e+04 -8.94471e+04 -6.37778e+04 2.93780e+02 2.29089e+02 Constr. rmsd 2.98561e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 644999 vol min/aver 0.293! load imb.: force 10.5% pme mesh/force 1.135 Step Time 645000 1290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43509e+03 2.40278e+04 1.79755e+04 1.58074e+02 3.39023e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62816e+04 -2.25105e+03 -2.59807e+05 5.86637e+02 -1.45203e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52309e+04 -8.99725e+04 -6.37769e+04 2.95627e+02 1.67355e+02 Constr. rmsd 3.04315e-06 DD step 645999 vol min/aver 0.298 load imb.: force 8.5% pme mesh/force 1.266 Step Time 646000 1292.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64515e+03 2.43936e+04 1.80385e+04 2.02518e+02 3.43068e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63007e+04 -2.01757e+03 -2.59460e+05 5.88776e+02 -1.43878e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53395e+04 -8.85381e+04 -6.36914e+04 2.96209e+02 1.35509e+02 Constr. rmsd 3.03596e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 646999 vol min/aver 0.293! load imb.: force 14.8% pme mesh/force 1.124 Step Time 647000 1294.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57511e+03 2.47048e+04 1.78250e+04 1.75061e+02 3.46366e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61850e+04 -2.07483e+03 -2.59746e+05 5.92498e+02 -1.44300e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52877e+04 -8.90119e+04 -6.36536e+04 2.95932e+02 1.57463e+02 Constr. rmsd 2.88841e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 647999 vol min/aver 0.286! load imb.: force 8.9% pme mesh/force 1.182 Step Time 648000 1296.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53477e+03 2.42114e+04 1.76697e+04 1.78819e+02 3.40741e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62783e+04 -2.33470e+03 -2.59427e+05 6.16864e+02 -1.44865e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51947e+04 -8.96700e+04 -6.36033e+04 2.95434e+02 4.12989e+02 Constr. rmsd 3.08663e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 648999 vol min/aver 0.280! load imb.: force 8.4% pme mesh/force 1.117 Step Time 649000 1298.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53787e+03 2.43361e+04 1.78500e+04 1.66184e+02 3.41688e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62747e+04 -1.98927e+03 -2.59696e+05 6.22018e+02 -1.44481e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53641e+04 -8.91171e+04 -6.36856e+04 2.96340e+02 -1.23951e+01 Constr. rmsd 2.97781e-06 DD step 649999 vol min/aver 0.285 load imb.: force 8.5% pme mesh/force 1.130 Step Time 650000 1300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54397e+03 2.44300e+04 1.78959e+04 1.93561e+02 3.37986e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64900e+04 -3.03670e+03 -2.58465e+05 6.10516e+02 -1.43958e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59313e+04 -8.80265e+04 -6.35247e+04 2.99377e+02 1.30601e+02 Constr. rmsd 3.07276e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 650999 vol min/aver 0.294! load imb.: force 12.1% pme mesh/force 1.097 Step Time 651000 1302.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46490e+03 2.42274e+04 1.78672e+04 1.86665e+02 3.48176e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63179e+04 -1.78500e+03 -2.59645e+05 6.41173e+02 -1.44243e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58420e+04 -8.84012e+04 -6.36290e+04 2.98899e+02 2.17035e+02 Constr. rmsd 3.14742e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 651999 vol min/aver 0.289! load imb.: force 9.5% pme mesh/force 1.179 Step Time 652000 1304.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56123e+03 2.48181e+04 1.77649e+04 1.88385e+02 3.34181e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64469e+04 -2.48085e+03 -2.58655e+05 6.12427e+02 -1.43402e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51647e+04 -8.82377e+04 -6.36448e+04 2.95273e+02 -3.48469e+02 Constr. rmsd 3.01378e-06 DD step 652999 vol min/aver 0.297 load imb.: force 11.1% pme mesh/force 1.106 Step Time 653000 1306.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51298e+03 2.43174e+04 1.79379e+04 1.84159e+02 3.35011e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65480e+04 -2.76240e+03 -2.58843e+05 5.86925e+02 -1.44168e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51593e+04 -8.90084e+04 -6.36601e+04 2.95244e+02 -7.82896e+02 Constr. rmsd 2.85300e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 653999 vol min/aver 0.277! load imb.: force 8.1% pme mesh/force 1.136 Step Time 654000 1308.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50975e+03 2.45822e+04 1.78970e+04 2.19133e+02 3.45755e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64775e+04 -2.75135e+03 -2.58688e+05 6.22268e+02 -1.43674e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57601e+04 -8.79135e+04 -6.34583e+04 2.98460e+02 2.47748e+02 Constr. rmsd 3.14539e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 654999 vol min/aver 0.292! load imb.: force 11.6% pme mesh/force 1.156 Step Time 655000 1310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40537e+03 2.44071e+04 1.79391e+04 1.66392e+02 3.52385e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64309e+04 -2.47383e+03 -2.58644e+05 6.04396e+02 -1.43640e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61829e+04 -8.74576e+04 -6.35675e+04 3.00723e+02 -8.75228e+01 Constr. rmsd 3.02007e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 655999 vol min/aver 0.294! load imb.: force 9.8% pme mesh/force 1.127 Step Time 656000 1312.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53461e+03 2.47619e+04 1.79664e+04 2.37512e+02 3.47579e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63285e+04 -2.67973e+03 -2.57807e+05 5.86144e+02 -1.42596e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59530e+04 -8.66429e+04 -6.35203e+04 2.99493e+02 5.86697e+01 Constr. rmsd 3.08350e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 656999 vol min/aver 0.301! load imb.: force 11.5% pme mesh/force 1.075 Step Time 657000 1314.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50609e+03 2.44455e+04 1.79387e+04 1.95457e+02 3.42032e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64227e+04 -2.10076e+03 -2.59105e+05 6.10174e+02 -1.43667e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49945e+04 -8.86727e+04 -6.34000e+04 2.94362e+02 7.97326e+01 Constr. rmsd 2.86983e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 657999 vol min/aver 0.311! load imb.: force 9.3% pme mesh/force 1.161 Step Time 658000 1316.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64177e+03 2.42359e+04 1.80482e+04 2.21224e+02 3.44938e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63690e+04 -2.91317e+03 -2.58725e+05 6.13429e+02 -1.44059e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55726e+04 -8.84863e+04 -6.33727e+04 2.97457e+02 -2.39092e+02 Constr. rmsd 3.04271e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 658999 vol min/aver 0.301! load imb.: force 11.7% pme mesh/force 1.217 Step Time 659000 1318.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49680e+03 2.46048e+04 1.79693e+04 1.97020e+02 3.35444e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64042e+04 -2.61363e+03 -2.58526e+05 6.39835e+02 -1.43473e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53463e+04 -8.81268e+04 -6.32944e+04 2.96245e+02 1.22507e+02 Constr. rmsd 2.98851e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 659999 vol min/aver 0.308! load imb.: force 8.3% pme mesh/force 1.118 Step Time 660000 1320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52694e+03 2.41473e+04 1.78916e+04 1.79562e+02 3.35516e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65356e+04 -2.45678e+03 -2.58873e+05 6.23593e+02 -1.44070e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53552e+04 -8.87149e+04 -6.31892e+04 2.96293e+02 -3.53950e+02 Constr. rmsd 2.99417e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 660999 vol min/aver 0.327! load imb.: force 8.1% pme mesh/force 1.124 Step Time 661000 1322.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29464e+03 2.41094e+04 1.77764e+04 1.81760e+02 3.47076e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66570e+04 -1.79617e+03 -2.60380e+05 6.10879e+02 -1.45075e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49032e+04 -9.01721e+04 -6.31291e+04 2.93873e+02 5.67392e+02 Constr. rmsd 3.09074e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 661999 vol min/aver 0.306! load imb.: force 9.8% pme mesh/force 1.096 Step Time 662000 1324.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47666e+03 2.39689e+04 1.77366e+04 2.04405e+02 3.39661e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65639e+04 -1.89474e+03 -2.60350e+05 5.80293e+02 -1.45317e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48366e+04 -9.04803e+04 -6.30556e+04 2.93517e+02 8.29043e+01 Constr. rmsd 2.87346e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 662999 vol min/aver 0.300! load imb.: force 9.6% pme mesh/force 1.141 Step Time 663000 1326.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34442e+03 2.44626e+04 1.76853e+04 1.84319e+02 3.39827e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65282e+04 -2.04819e+03 -2.60096e+05 6.45586e+02 -1.44895e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50986e+04 -8.97966e+04 -6.29715e+04 2.94919e+02 1.86738e+02 Constr. rmsd 2.96233e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 663999 vol min/aver 0.283! load imb.: force 10.2% pme mesh/force 1.148 Step Time 664000 1328.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58745e+03 2.41473e+04 1.78636e+04 2.01498e+02 3.42887e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65110e+04 -2.10594e+03 -2.59837e+05 6.05090e+02 -1.44598e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54610e+04 -8.91367e+04 -6.29565e+04 2.96859e+02 1.13515e+02 Constr. rmsd 3.00325e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 664999 vol min/aver 0.298! load imb.: force 9.9% pme mesh/force 1.130 Step Time 665000 1330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59026e+03 2.41812e+04 1.78161e+04 1.84457e+02 3.50266e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67552e+04 -2.33538e+03 -2.59985e+05 6.30467e+02 -1.44660e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49789e+04 -8.96815e+04 -6.30809e+04 2.94279e+02 1.51791e+02 Constr. rmsd 2.95805e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 665999 vol min/aver 0.300! load imb.: force 10.7% pme mesh/force 1.110 Step Time 666000 1332.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46362e+03 2.39987e+04 1.78398e+04 1.99303e+02 3.31589e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65325e+04 -2.46033e+03 -2.59236e+05 6.36598e+02 -1.44710e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54612e+04 -8.92489e+04 -6.30699e+04 2.96860e+02 -1.33515e+02 Constr. rmsd 3.19550e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 666999 vol min/aver 0.285! load imb.: force 11.3% pme mesh/force 1.159 Step Time 667000 1334.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55508e+03 2.42569e+04 1.78242e+04 1.53060e+02 3.38733e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64301e+04 -2.62744e+03 -2.58822e+05 6.34723e+02 -1.44208e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52961e+04 -8.89117e+04 -6.31425e+04 2.95977e+02 -3.65415e+02 Constr. rmsd 2.92466e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 667999 vol min/aver 0.274! load imb.: force 9.0% pme mesh/force 1.158 Step Time 668000 1336.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48265e+03 2.46076e+04 1.78952e+04 1.91208e+02 3.39694e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63927e+04 -2.36348e+03 -2.58957e+05 6.33293e+02 -1.43721e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53207e+04 -8.83998e+04 -6.30630e+04 2.96108e+02 -2.49681e+02 Constr. rmsd 2.92020e-06 DD step 668999 vol min/aver 0.276 load imb.: force 9.2% pme mesh/force 1.128 Step Time 669000 1338.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43187e+03 2.47271e+04 1.76528e+04 1.89766e+02 3.35300e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64638e+04 -2.00487e+03 -2.59857e+05 6.09470e+02 -1.44434e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58593e+04 -8.85750e+04 -6.29950e+04 2.98991e+02 1.30622e+02 Constr. rmsd 2.99911e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 669999 vol min/aver 0.288! load imb.: force 9.6% pme mesh/force 1.172 Step Time 670000 1340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70711e+03 2.42583e+04 1.78173e+04 1.60769e+02 3.32777e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65505e+04 -1.96191e+03 -2.59380e+05 6.31921e+02 -1.43888e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54599e+04 -8.84285e+04 -6.29529e+04 2.96854e+02 -2.26365e+02 Constr. rmsd 3.07964e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 670999 vol min/aver 0.286! load imb.: force 9.7% pme mesh/force 1.151 Step Time 671000 1342.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52284e+03 2.42482e+04 1.80192e+04 1.71609e+02 3.31561e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65301e+04 -2.37426e+03 -2.59423e+05 6.11683e+02 -1.44378e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54663e+04 -8.89114e+04 -6.27296e+04 2.96887e+02 -7.91542e+01 Constr. rmsd 2.98317e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 671999 vol min/aver 0.277! load imb.: force 7.4% pme mesh/force 1.222 Step Time 672000 1344.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51043e+03 2.43574e+04 1.77211e+04 2.01816e+02 3.36094e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62980e+04 -1.92645e+03 -2.59777e+05 6.13550e+02 -1.44640e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48151e+04 -8.98251e+04 -6.28010e+04 2.93402e+02 -2.08369e+02 Constr. rmsd 2.95375e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 672999 vol min/aver 0.266! load imb.: force 10.4% pme mesh/force 1.143 Step Time 673000 1346.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40203e+03 2.44579e+04 1.79345e+04 1.80409e+02 3.55887e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63202e+04 -2.70870e+03 -2.58761e+05 5.65841e+02 -1.44050e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50033e+04 -8.90468e+04 -6.28555e+04 2.94409e+02 2.21796e+02 Constr. rmsd 2.92542e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 673999 vol min/aver 0.288! load imb.: force 13.7% pme mesh/force 1.169 Step Time 674000 1348.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46349e+03 2.47708e+04 1.77967e+04 1.62344e+02 3.37564e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62157e+04 -1.63460e+03 -2.59927e+05 5.83471e+02 -1.44194e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53627e+04 -8.88310e+04 -6.26858e+04 2.96333e+02 -2.59765e+02 Constr. rmsd 2.94653e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 674999 vol min/aver 0.273! load imb.: force 8.9% pme mesh/force 1.198 Step Time 675000 1350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45005e+03 2.41922e+04 1.80026e+04 1.80091e+02 3.48552e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61442e+04 -2.16175e+03 -2.59009e+05 5.91831e+02 -1.44124e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46017e+04 -8.95221e+04 -6.27125e+04 2.92259e+02 -8.41916e+01 Constr. rmsd 2.90134e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 675999 vol min/aver 0.263! load imb.: force 11.3% pme mesh/force 1.107 Step Time 676000 1352.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55844e+03 2.40935e+04 1.77296e+04 1.71348e+02 3.42818e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64573e+04 -1.90656e+03 -2.59708e+05 6.34142e+02 -1.44542e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55788e+04 -8.89629e+04 -6.27085e+04 2.97490e+02 2.97651e+02 Constr. rmsd 3.09604e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 676999 vol min/aver 0.256! load imb.: force 8.7% pme mesh/force 1.149 Step Time 677000 1354.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46706e+03 2.46481e+04 1.77243e+04 2.10787e+02 3.45557e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63603e+04 -2.19476e+03 -2.59351e+05 6.10570e+02 -1.44069e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55800e+04 -8.84888e+04 -6.26885e+04 2.97496e+02 2.04845e+02 Constr. rmsd 3.12472e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 677999 vol min/aver 0.255! load imb.: force 8.6% pme mesh/force 1.189 Step Time 678000 1356.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45372e+03 2.47609e+04 1.77605e+04 2.02143e+02 3.42730e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64641e+04 -2.23133e+03 -2.58344e+05 6.46441e+02 -1.42861e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56290e+04 -8.72316e+04 -6.27948e+04 2.97758e+02 -6.59667e+01 Constr. rmsd 2.93123e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 678999 vol min/aver 0.264! load imb.: force 10.0% pme mesh/force 1.179 Step Time 679000 1358.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64240e+03 2.44692e+04 1.78465e+04 1.96214e+02 3.29635e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62429e+04 -2.48176e+03 -2.58708e+05 6.19409e+02 -1.43877e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52215e+04 -8.86552e+04 -6.27003e+04 2.95577e+02 -7.42062e+02 Constr. rmsd 2.91357e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 679999 vol min/aver 0.263! load imb.: force 7.9% pme mesh/force 1.269 Step Time 680000 1360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44174e+03 2.42307e+04 1.78344e+04 2.07350e+02 3.31315e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63535e+04 -1.80535e+03 -2.59539e+05 6.05137e+02 -1.44358e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52032e+04 -8.91549e+04 -6.26827e+04 2.95479e+02 -2.79876e+02 Constr. rmsd 3.04509e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 680999 vol min/aver 0.252! load imb.: force 9.4% pme mesh/force 1.090 Step Time 681000 1362.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51984e+03 2.45646e+04 1.77777e+04 2.04182e+02 3.39774e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64290e+04 -1.99103e+03 -2.59186e+05 6.31247e+02 -1.43653e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52482e+04 -8.84046e+04 -6.25052e+04 2.95720e+02 -1.06427e+02 Constr. rmsd 3.22520e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 681999 vol min/aver 0.258! load imb.: force 8.7% pme mesh/force 1.094 Step Time 682000 1364.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38772e+03 2.41011e+04 1.78308e+04 2.20090e+02 3.41444e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65598e+04 -2.32787e+03 -2.59199e+05 5.87533e+02 -1.44425e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57062e+04 -8.87188e+04 -6.25620e+04 2.98172e+02 -2.05637e+02 Constr. rmsd 3.18129e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 682999 vol min/aver 0.275! load imb.: force 9.5% pme mesh/force 1.088 Step Time 683000 1366.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26310e+03 2.45746e+04 1.80103e+04 1.59737e+02 3.37510e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65105e+04 -2.26524e+03 -2.59014e+05 5.80261e+02 -1.43806e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62624e+04 -8.75432e+04 -6.24298e+04 3.01149e+02 5.16405e+01 Constr. rmsd 3.10789e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 683999 vol min/aver 0.264! load imb.: force 9.3% pme mesh/force 1.121 Step Time 684000 1368.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58094e+03 2.47611e+04 1.79067e+04 1.65429e+02 3.42921e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64613e+04 -2.36369e+03 -2.59196e+05 6.02480e+02 -1.43652e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56397e+04 -8.80127e+04 -6.23242e+04 2.97816e+02 -2.04281e+02 Constr. rmsd 2.96363e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 684999 vol min/aver 0.266! load imb.: force 10.1% pme mesh/force 1.118 Step Time 685000 1370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53759e+03 2.45787e+04 1.77100e+04 1.64851e+02 3.46198e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63910e+04 -2.37771e+03 -2.59124e+05 5.72451e+02 -1.44085e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60253e+04 -8.80598e+04 -6.23480e+04 2.99879e+02 -4.02870e+02 Constr. rmsd 3.12673e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 685999 vol min/aver 0.269! load imb.: force 9.7% pme mesh/force 1.127 Step Time 686000 1372.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64656e+03 2.42831e+04 1.77704e+04 1.88530e+02 3.39442e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62764e+04 -1.83286e+03 -2.59868e+05 5.95829e+02 -1.44545e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54245e+04 -8.91209e+04 -6.22745e+04 2.96664e+02 -1.64030e+02 Constr. rmsd 2.97419e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 686999 vol min/aver 0.266! load imb.: force 9.2% pme mesh/force 1.111 Step Time 687000 1374.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54094e+03 2.43365e+04 1.78038e+04 1.73422e+02 3.50051e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65155e+04 -2.85621e+03 -2.58339e+05 5.97997e+02 -1.43726e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51593e+04 -8.85669e+04 -6.22497e+04 2.95244e+02 -1.39379e+02 Constr. rmsd 2.97111e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 687999 vol min/aver 0.262! load imb.: force 9.1% pme mesh/force 1.129 Step Time 688000 1376.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46160e+03 2.45316e+04 1.78269e+04 1.91834e+02 3.54629e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63137e+04 -1.38603e+03 -2.59740e+05 6.02775e+02 -1.43651e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57096e+04 -8.79418e+04 -6.22355e+04 2.98190e+02 4.28444e+02 Constr. rmsd 3.09043e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 688999 vol min/aver 0.267! load imb.: force 8.8% pme mesh/force 1.159 Step Time 689000 1378.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36421e+03 2.45685e+04 1.78986e+04 1.83172e+02 3.41102e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63781e+04 -2.28099e+03 -2.58907e+05 6.13285e+02 -1.43771e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53647e+04 -8.84066e+04 -6.22208e+04 2.96344e+02 -3.08819e+02 Constr. rmsd 2.96717e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 689999 vol min/aver 0.294! load imb.: force 9.3% pme mesh/force 1.157 Step Time 690000 1380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34463e+03 2.42066e+04 1.78676e+04 2.01660e+02 3.47025e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61602e+04 -2.16733e+03 -2.59130e+05 6.41988e+02 -1.44405e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57192e+04 -8.86856e+04 -6.20993e+04 2.98241e+02 6.36612e+02 Constr. rmsd 2.98883e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 690999 vol min/aver 0.290! load imb.: force 10.6% pme mesh/force 1.136 Step Time 691000 1382.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56475e+03 2.45295e+04 1.77004e+04 1.69762e+02 3.47970e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63496e+04 -2.53995e+03 -2.59045e+05 5.80390e+02 -1.44211e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53627e+04 -8.88479e+04 -6.19703e+04 2.96333e+02 5.72097e+02 Constr. rmsd 2.94993e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 691999 vol min/aver 0.285! load imb.: force 10.1% pme mesh/force 1.106 Step Time 692000 1384.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51615e+03 2.43844e+04 1.79534e+04 2.01419e+02 3.37323e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64144e+04 -2.15408e+03 -2.59282e+05 5.81576e+02 -1.44011e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58019e+04 -8.82094e+04 -6.18629e+04 2.98684e+02 -4.02018e-02 Constr. rmsd 2.99425e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 692999 vol min/aver 0.266! load imb.: force 11.4% pme mesh/force 1.126 Step Time 693000 1386.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47729e+03 2.42417e+04 1.77078e+04 1.79057e+02 3.46632e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63923e+04 -1.95376e+03 -2.59975e+05 6.05070e+02 -1.44859e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48914e+04 -8.99679e+04 -6.18183e+04 2.93810e+02 2.67024e+02 Constr. rmsd 2.96830e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 693999 vol min/aver 0.292! load imb.: force 10.3% pme mesh/force 1.111 Step Time 694000 1388.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57540e+03 2.45022e+04 1.77366e+04 1.92142e+02 3.40947e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64395e+04 -1.98254e+03 -2.59889e+05 6.27532e+02 -1.44388e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53871e+04 -8.90013e+04 -6.18790e+04 2.96464e+02 1.82351e+02 Constr. rmsd 2.92880e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 694999 vol min/aver 0.258! load imb.: force 9.3% pme mesh/force 1.100 Step Time 695000 1390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52790e+03 2.41578e+04 1.77441e+04 2.18418e+02 3.44495e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62830e+04 -2.06414e+03 -2.59938e+05 6.24864e+02 -1.45002e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50104e+04 -8.99911e+04 -6.19597e+04 2.94447e+02 -1.34181e+02 Constr. rmsd 3.04653e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 695999 vol min/aver 0.267! load imb.: force 7.7% pme mesh/force 1.165 Step Time 696000 1392.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26015e+03 2.46894e+04 1.79467e+04 1.62169e+02 3.41471e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60504e+04 -2.10527e+03 -2.60078e+05 6.06035e+02 -1.45054e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60954e+04 -8.89588e+04 -6.18499e+04 3.00255e+02 -8.94282e+01 Constr. rmsd 2.95331e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 696999 vol min/aver 0.260! load imb.: force 9.6% pme mesh/force 1.155 Step Time 697000 1394.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42488e+03 2.41494e+04 1.77745e+04 1.74584e+02 3.39830e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65277e+04 -1.83532e+03 -2.60502e+05 6.02745e+02 -1.45285e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51316e+04 -9.01538e+04 -6.18248e+04 2.95096e+02 1.01210e+02 Constr. rmsd 3.13135e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 697999 vol min/aver 0.259! load imb.: force 23.5% pme mesh/force 1.064 Step Time 698000 1396.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49706e+03 2.45663e+04 1.78775e+04 1.80255e+02 3.51763e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60580e+04 -3.31912e+03 -2.57571e+05 6.05014e+02 -1.43588e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59923e+04 -8.75958e+04 -6.19795e+04 2.99703e+02 4.19464e+00 Constr. rmsd 3.11977e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 698999 vol min/aver 0.244! load imb.: force 8.9% pme mesh/force 1.148 Step Time 699000 1398.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45249e+03 2.47030e+04 1.78087e+04 1.69643e+02 3.43894e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64579e+04 -2.76450e+03 -2.58150e+05 6.03865e+02 -1.43280e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54612e+04 -8.78188e+04 -6.20211e+04 2.96860e+02 -2.38852e+02 Constr. rmsd 3.08997e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 699999 vol min/aver 0.252! load imb.: force 8.8% pme mesh/force 1.162 Step Time 700000 1400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40843e+03 2.45244e+04 1.79013e+04 1.98460e+02 3.41502e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65333e+04 -2.56149e+03 -2.58711e+05 6.30934e+02 -1.43660e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54323e+04 -8.82280e+04 -6.20747e+04 2.96706e+02 -4.54084e+02 Constr. rmsd 3.03060e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 700999 vol min/aver 0.243! load imb.: force 10.4% pme mesh/force 1.140 Step Time 701000 1402.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46548e+03 2.45161e+04 1.74521e+04 1.93800e+02 3.44699e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66484e+04 -2.01947e+03 -2.59219e+05 5.89993e+02 -1.43925e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53118e+04 -8.86134e+04 -6.19562e+04 2.96060e+02 3.25977e+02 Constr. rmsd 2.85972e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 701999 vol min/aver 0.266! load imb.: force 8.3% pme mesh/force 1.124 Step Time 702000 1404.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42989e+03 2.44392e+04 1.77212e+04 2.00735e+02 3.35368e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63928e+04 -2.68079e+03 -2.58323e+05 6.70876e+02 -1.43795e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53162e+04 -8.84790e+04 -6.19149e+04 2.96084e+02 -6.61609e+02 Constr. rmsd 3.06941e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 702999 vol min/aver 0.277! load imb.: force 10.5% pme mesh/force 1.175 Step Time 703000 1406.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28096e+03 2.45465e+04 1.76956e+04 1.70588e+02 3.48325e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65181e+04 -2.15724e+03 -2.60204e+05 6.10292e+02 -1.45055e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52337e+04 -8.98217e+04 -6.17387e+04 2.95643e+02 3.45538e+02 Constr. rmsd 3.00565e-06 DD step 703999 vol min/aver 0.253 load imb.: force 7.9% pme mesh/force 1.121 Step Time 704000 1408.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39510e+03 2.41314e+04 1.78775e+04 1.71021e+02 3.36172e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65659e+04 -2.71130e+03 -2.59536e+05 5.86613e+02 -1.45158e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49119e+04 -9.02459e+04 -6.17399e+04 2.93920e+02 -8.94260e+01 Constr. rmsd 2.95338e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 704999 vol min/aver 0.271! load imb.: force 14.7% pme mesh/force 1.104 Step Time 705000 1410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46475e+03 2.41792e+04 1.76355e+04 1.60843e+02 3.39305e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65999e+04 -2.09702e+03 -2.59885e+05 6.08455e+02 -1.44940e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57891e+04 -8.91512e+04 -6.15941e+04 2.98615e+02 2.48591e+02 Constr. rmsd 3.11323e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 705999 vol min/aver 0.279! load imb.: force 11.8% pme mesh/force 1.129 Step Time 706000 1412.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48296e+03 2.41500e+04 1.77737e+04 1.73287e+02 3.37318e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63505e+04 -2.12765e+03 -2.59505e+05 6.21399e+02 -1.44707e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54642e+04 -8.92431e+04 -6.16443e+04 2.96876e+02 1.56433e+02 Constr. rmsd 3.09233e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 706999 vol min/aver 0.299! load imb.: force 7.6% pme mesh/force 1.114 Step Time 707000 1414.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46494e+03 2.43246e+04 1.77249e+04 1.77645e+02 3.45406e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65969e+04 -1.76931e+03 -2.60067e+05 6.33469e+02 -1.44459e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50080e+04 -8.94513e+04 -6.15901e+04 2.94435e+02 -1.15568e+02 Constr. rmsd 2.93851e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 707999 vol min/aver 0.297! load imb.: force 9.9% pme mesh/force 1.122 Step Time 708000 1416.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60600e+03 2.40178e+04 1.79470e+04 2.17017e+02 3.28126e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62959e+04 -1.60151e+03 -2.60150e+05 6.32276e+02 -1.44754e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47574e+04 -8.99968e+04 -6.16118e+04 2.93093e+02 -1.16356e+02 Constr. rmsd 3.09516e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 708999 vol min/aver 0.310! load imb.: force 12.4% pme mesh/force 1.107 Step Time 709000 1418.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48312e+03 2.41835e+04 1.78667e+04 1.77886e+02 3.34538e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63266e+04 -1.67794e+03 -2.60143e+05 6.15748e+02 -1.44822e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50627e+04 -8.97596e+04 -6.15584e+04 2.94727e+02 1.13682e+02 Constr. rmsd 3.05801e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 709999 vol min/aver 0.301! load imb.: force 8.1% pme mesh/force 1.121 Step Time 710000 1420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54300e+03 2.40311e+04 1.76236e+04 2.10348e+02 3.27149e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63538e+04 -2.39371e+03 -2.59207e+05 6.18544e+02 -1.44948e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55084e+04 -8.94400e+04 -6.16033e+04 2.97113e+02 -6.22334e+02 Constr. rmsd 3.05657e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 710999 vol min/aver 0.282! load imb.: force 10.6% pme mesh/force 1.143 Step Time 711000 1422.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65289e+03 2.42182e+04 1.78875e+04 1.83083e+02 3.45722e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65258e+04 -2.54251e+03 -2.59110e+05 6.08227e+02 -1.44120e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53222e+04 -8.87973e+04 -6.16285e+04 2.96116e+02 -4.09306e+02 Constr. rmsd 2.90085e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 711999 vol min/aver 0.301! load imb.: force 9.4% pme mesh/force 1.104 Step Time 712000 1424.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56046e+03 2.43116e+04 1.77632e+04 2.15628e+02 3.44524e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63926e+04 -1.65961e+03 -2.60334e+05 6.09054e+02 -1.44696e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53437e+04 -8.93522e+04 -6.15181e+04 2.96231e+02 9.91020e+01 Constr. rmsd 2.96903e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 712999 vol min/aver 0.296! load imb.: force 10.6% pme mesh/force 1.158 Step Time 713000 1426.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29637e+03 2.42905e+04 1.78909e+04 1.68641e+02 3.38871e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63955e+04 -1.84588e+03 -2.60244e+05 6.00171e+02 -1.45059e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54378e+04 -8.96214e+04 -6.14201e+04 2.96735e+02 3.55740e+02 Constr. rmsd 3.02609e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 713999 vol min/aver 0.284! load imb.: force 8.9% pme mesh/force 1.162 Step Time 714000 1428.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38578e+03 2.41814e+04 1.77833e+04 1.76494e+02 3.43874e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65890e+04 -2.13960e+03 -2.59117e+05 6.03653e+02 -1.44098e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47901e+04 -8.93083e+04 -6.13848e+04 2.93268e+02 2.12011e+02 Constr. rmsd 2.86743e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 714999 vol min/aver 0.287! load imb.: force 11.6% pme mesh/force 1.148 Step Time 715000 1430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38976e+03 2.40154e+04 1.77877e+04 1.95456e+02 3.48396e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67259e+04 -2.68339e+03 -2.59126e+05 6.17378e+02 -1.44594e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50945e+04 -8.94992e+04 -6.12683e+04 2.94897e+02 -8.66625e+01 Constr. rmsd 2.85361e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 715999 vol min/aver 0.294! load imb.: force 10.0% pme mesh/force 1.120 Step Time 716000 1432.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54334e+03 2.40790e+04 1.77219e+04 1.59041e+02 3.34149e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64018e+04 -2.22661e+03 -2.59440e+05 6.48250e+02 -1.44772e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55373e+04 -8.92346e+04 -6.13255e+04 2.97268e+02 -2.47874e+02 Constr. rmsd 2.96760e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 716999 vol min/aver 0.303! load imb.: force 10.9% pme mesh/force 1.097 Step Time 717000 1434.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45180e+03 2.44439e+04 1.76380e+04 2.08345e+02 3.47427e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66009e+04 -2.22407e+03 -2.59560e+05 6.19572e+02 -1.44348e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49208e+04 -8.94270e+04 -6.13390e+04 2.93967e+02 8.46225e+01 Constr. rmsd 2.98222e-06 DD step 717999 vol min/aver 0.297 load imb.: force 12.7% pme mesh/force 1.075 Step Time 718000 1436.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46796e+03 2.45773e+04 1.74985e+04 1.90596e+02 3.39532e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64043e+04 -2.72794e+03 -2.58694e+05 6.13771e+02 -1.44274e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45901e+04 -8.96842e+04 -6.13392e+04 2.92197e+02 -2.84023e+01 Constr. rmsd 2.86390e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 718999 vol min/aver 0.273! load imb.: force 12.7% pme mesh/force 1.157 Step Time 719000 1438.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35320e+03 2.40862e+04 1.77105e+04 1.75902e+02 3.54139e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65387e+04 -2.19863e+03 -2.59484e+05 5.93339e+02 -1.44683e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46965e+04 -8.99865e+04 -6.12652e+04 2.92767e+02 1.86595e+02 Constr. rmsd 2.87456e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 719999 vol min/aver 0.287! load imb.: force 10.5% pme mesh/force 1.151 Step Time 720000 1440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36546e+03 2.46358e+04 1.79372e+04 2.05430e+02 3.42357e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63644e+04 -2.24959e+03 -2.59323e+05 5.90563e+02 -1.44050e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51006e+04 -8.89498e+04 -6.12521e+04 2.94930e+02 3.02971e+01 Constr. rmsd 3.00434e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 720999 vol min/aver 0.291! load imb.: force 9.4% pme mesh/force 1.116 Step Time 721000 1442.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58537e+03 2.46304e+04 1.77141e+04 2.03876e+02 3.35906e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65818e+04 -2.64688e+03 -2.58332e+05 5.55104e+02 -1.43349e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57356e+04 -8.76131e+04 -6.11457e+04 2.98329e+02 -4.08882e+01 Constr. rmsd 3.07505e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 721999 vol min/aver 0.297! load imb.: force 10.1% pme mesh/force 1.161 Step Time 722000 1444.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72954e+03 2.41710e+04 1.77571e+04 1.64252e+02 3.34774e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63875e+04 -1.93056e+03 -2.59781e+05 6.37443e+02 -1.44517e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51410e+04 -8.93762e+04 -6.11586e+04 2.95147e+02 -1.27311e+02 Constr. rmsd 2.90664e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 722999 vol min/aver 0.305! load imb.: force 9.9% pme mesh/force 1.124 Step Time 723000 1446.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34322e+03 2.44215e+04 1.79506e+04 2.17470e+02 3.46331e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64415e+04 -2.47479e+03 -2.59273e+05 6.03781e+02 -1.44306e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54396e+04 -8.88666e+04 -6.10283e+04 2.96745e+02 2.76057e+01 Constr. rmsd 3.00598e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 723999 vol min/aver 0.282! load imb.: force 10.8% pme mesh/force 1.135 Step Time 724000 1448.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65475e+03 2.43336e+04 1.77361e+04 2.21032e+02 3.47252e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65793e+04 -2.21577e+03 -2.59757e+05 6.05588e+02 -1.44370e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53540e+04 -8.90161e+04 -6.10189e+04 2.96286e+02 -2.81610e+02 Constr. rmsd 2.92655e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 724999 vol min/aver 0.279! load imb.: force 9.9% pme mesh/force 1.140 Step Time 725000 1450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71483e+03 2.46509e+04 1.77290e+04 2.26472e+02 3.43333e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64886e+04 -2.66524e+03 -2.58345e+05 6.30357e+02 -1.43136e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48996e+04 -8.82366e+04 -6.10242e+04 2.93854e+02 -4.27968e+02 Constr. rmsd 2.94963e-06 DD step 725999 vol min/aver 0.287 load imb.: force 8.6% pme mesh/force 1.125 Step Time 726000 1452.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56398e+03 2.40826e+04 1.80413e+04 1.51602e+02 3.40972e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64583e+04 -1.77216e+03 -2.59499e+05 6.18692e+02 -1.43945e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58821e+04 -8.80627e+04 -6.09877e+04 2.99113e+02 2.57186e+02 Constr. rmsd 2.95860e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 726999 vol min/aver 0.280! load imb.: force 11.5% pme mesh/force 1.117 Step Time 727000 1454.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59216e+03 2.41989e+04 1.78665e+04 1.58812e+02 3.25816e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65588e+04 -3.01747e+03 -2.58573e+05 5.93832e+02 -1.44363e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50623e+04 -8.93009e+04 -6.09422e+04 2.94725e+02 -1.09647e+03 Constr. rmsd 3.09735e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 727999 vol min/aver 0.287! load imb.: force 8.4% pme mesh/force 1.187 Step Time 728000 1456.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55035e+03 2.42094e+04 1.77439e+04 1.98633e+02 3.34821e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65161e+04 -2.28730e+03 -2.59079e+05 6.19177e+02 -1.44180e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55194e+04 -8.86609e+04 -6.09961e+04 2.97172e+02 -3.85245e+02 Constr. rmsd 2.98926e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 728999 vol min/aver 0.258! load imb.: force 7.3% pme mesh/force 1.152 Step Time 729000 1458.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43516e+03 2.39684e+04 1.79001e+04 1.84278e+02 3.44055e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63305e+04 -2.59262e+03 -2.58966e+05 5.94198e+02 -1.44706e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50200e+04 -8.96858e+04 -6.09140e+04 2.94499e+02 -1.52794e+02 Constr. rmsd 3.00361e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 729999 vol min/aver 0.268! load imb.: force 8.5% pme mesh/force 1.138 Step Time 730000 1460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54478e+03 2.44237e+04 1.78310e+04 1.85990e+02 3.27967e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66141e+04 -2.50059e+03 -2.59170e+05 6.07652e+02 -1.44184e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57061e+04 -8.84779e+04 -6.07234e+04 2.98171e+02 -5.06557e+02 Constr. rmsd 2.94251e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 730999 vol min/aver 0.269! load imb.: force 8.0% pme mesh/force 1.123 Step Time 731000 1462.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52058e+03 2.42453e+04 1.78488e+04 1.62969e+02 3.34523e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67026e+04 -2.45956e+03 -2.59010e+05 6.07225e+02 -1.44037e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51959e+04 -8.88411e+04 -6.06687e+04 2.95440e+02 -2.41075e+02 Constr. rmsd 3.01906e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 731999 vol min/aver 0.276! load imb.: force 9.7% pme mesh/force 1.164 Step Time 732000 1464.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44496e+03 2.44854e+04 1.76459e+04 2.11386e+02 3.33654e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67442e+04 -2.18907e+03 -2.59035e+05 5.77609e+02 -1.43778e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54293e+04 -8.83483e+04 -6.07388e+04 2.96689e+02 -2.01988e+02 Constr. rmsd 3.11184e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 732999 vol min/aver 0.271! load imb.: force 9.8% pme mesh/force 1.148 Step Time 733000 1466.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62237e+03 2.45660e+04 1.78121e+04 1.66648e+02 3.46373e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67893e+04 -2.52969e+03 -2.58260e+05 5.80740e+02 -1.42789e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51345e+04 -8.76546e+04 -6.06357e+04 2.95111e+02 -1.84519e+02 Constr. rmsd 3.00631e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 733999 vol min/aver 0.262! load imb.: force 15.2% pme mesh/force 1.135 Step Time 734000 1468.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62070e+03 2.44826e+04 1.79308e+04 1.77201e+02 3.40291e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67112e+04 -1.69269e+03 -2.59963e+05 6.27605e+02 -1.43703e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49657e+04 -8.87375e+04 -6.07812e+04 2.94208e+02 -5.08612e+02 Constr. rmsd 3.02180e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 734999 vol min/aver 0.279! load imb.: force 9.9% pme mesh/force 1.154 Step Time 735000 1470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40917e+03 2.45287e+04 1.79401e+04 1.75752e+02 3.33893e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66199e+04 -2.16834e+03 -2.58512e+05 6.41587e+02 -1.43026e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62630e+04 -8.67630e+04 -6.06380e+04 3.01152e+02 -2.36541e+02 Constr. rmsd 3.06758e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 735999 vol min/aver 0.263! load imb.: force 11.5% pme mesh/force 1.167 Step Time 736000 1472.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34453e+03 2.45804e+04 1.79424e+04 2.09255e+02 3.53310e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67339e+04 -2.00269e+03 -2.59217e+05 5.98184e+02 -1.43278e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54415e+04 -8.78369e+04 -6.05960e+04 2.96755e+02 2.43883e+02 Constr. rmsd 3.01935e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 736999 vol min/aver 0.274! load imb.: force 9.7% pme mesh/force 1.157 Step Time 737000 1474.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55144e+03 2.46204e+04 1.79503e+04 1.68793e+02 3.38149e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64338e+04 -2.53936e+03 -2.58110e+05 6.01845e+02 -1.42941e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47919e+04 -8.81493e+04 -6.06241e+04 2.93278e+02 -6.31836e+02 Constr. rmsd 3.12913e-06 DD step 737999 vol min/aver 0.258 load imb.: force 8.1% pme mesh/force 1.192 Step Time 738000 1476.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65063e+03 2.47842e+04 1.77939e+04 1.95028e+02 3.42665e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63782e+04 -2.36298e+03 -2.57975e+05 5.93171e+02 -1.42516e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62586e+04 -8.62577e+04 -6.06076e+04 3.01128e+02 -1.71877e+02 Constr. rmsd 3.06406e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 738999 vol min/aver 0.257! load imb.: force 7.5% pme mesh/force 1.123 Step Time 739000 1478.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45152e+03 2.43264e+04 1.78708e+04 1.69654e+02 3.48647e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65339e+04 -2.41016e+03 -2.58283e+05 6.11370e+02 -1.43243e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59652e+04 -8.72778e+04 -6.05784e+04 2.99558e+02 1.80135e+02 Constr. rmsd 3.24000e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 739999 vol min/aver 0.286! load imb.: force 7.3% pme mesh/force 1.131 Step Time 740000 1480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25412e+03 2.42512e+04 1.79830e+04 1.87385e+02 3.57025e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65824e+04 -2.47741e+03 -2.58943e+05 6.09567e+02 -1.43982e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47708e+04 -8.92114e+04 -6.04893e+04 2.93165e+02 1.87059e+02 Constr. rmsd 2.93405e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 740999 vol min/aver 0.283! load imb.: force 10.9% pme mesh/force 1.154 Step Time 741000 1482.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56868e+03 2.45212e+04 1.80627e+04 1.96509e+02 3.40713e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65050e+04 -1.93457e+03 -2.58492e+05 6.77328e+02 -1.42488e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55285e+04 -8.69599e+04 -6.04575e+04 2.97220e+02 3.81449e+02 Constr. rmsd 3.16532e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 741999 vol min/aver 0.285! load imb.: force 11.2% pme mesh/force 1.137 Step Time 742000 1484.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56938e+03 2.44253e+04 1.81287e+04 1.86310e+02 3.46409e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64885e+04 -1.84203e+03 -2.59524e+05 6.06301e+02 -1.43497e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53733e+04 -8.81241e+04 -6.03604e+04 2.96390e+02 1.01894e+02 Constr. rmsd 2.90252e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 742999 vol min/aver 0.304! load imb.: force 11.9% pme mesh/force 1.105 Step Time 743000 1486.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27927e+03 2.45157e+04 1.79390e+04 2.06575e+02 3.32937e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64658e+04 -2.56848e+03 -2.59385e+05 6.32758e+02 -1.44585e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53226e+04 -8.92627e+04 -6.03049e+04 2.96118e+02 -1.21106e+02 Constr. rmsd 2.96787e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 743999 vol min/aver 0.301! load imb.: force 10.6% pme mesh/force 1.122 Step Time 744000 1488.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.75262e+03 2.40496e+04 1.78756e+04 1.88200e+02 3.39838e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64167e+04 -2.29842e+03 -2.58989e+05 6.24864e+02 -1.43982e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57569e+04 -8.82246e+04 -6.04120e+04 2.98443e+02 -3.65483e+02 Constr. rmsd 2.98980e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 744999 vol min/aver 0.296! load imb.: force 9.1% pme mesh/force 1.171 Step Time 745000 1490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27598e+03 2.44027e+04 1.78692e+04 1.95188e+02 3.47012e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65937e+04 -2.37647e+03 -2.59320e+05 5.92261e+02 -1.44298e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45326e+04 -8.97649e+04 -6.02763e+04 2.91890e+02 4.50583e+01 Constr. rmsd 2.90289e-06 DD step 745999 vol min/aver 0.313 load imb.: force 7.7% pme mesh/force 1.137 Step Time 746000 1492.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37140e+03 2.45754e+04 1.79065e+04 1.44791e+02 3.28584e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65563e+04 -1.86144e+03 -2.60247e+05 5.50307e+02 -1.44718e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51605e+04 -8.95575e+04 -6.01395e+04 2.95251e+02 -3.17589e+01 Constr. rmsd 2.85827e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 746999 vol min/aver 0.310! load imb.: force 10.2% pme mesh/force 1.135 Step Time 747000 1494.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44821e+03 2.44215e+04 1.79495e+04 1.89879e+02 3.42000e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65363e+04 -1.94593e+03 -2.60372e+05 6.02433e+02 -1.44750e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52747e+04 -8.94758e+04 -6.01344e+04 2.95862e+02 -6.36411e+02 Constr. rmsd 2.90951e-06 DD step 747999 vol min/aver 0.294 load imb.: force 8.0% pme mesh/force 1.160 Step Time 748000 1496.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55725e+03 2.43903e+04 1.78400e+04 1.57678e+02 3.34160e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65123e+04 -2.57488e+03 -2.59513e+05 6.23982e+02 -1.44665e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56914e+04 -8.89734e+04 -5.99887e+04 2.98092e+02 -5.76699e+02 Constr. rmsd 3.02414e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 748999 vol min/aver 0.295! load imb.: force 8.3% pme mesh/force 1.116 Step Time 749000 1498.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57414e+03 2.40726e+04 1.78572e+04 1.95132e+02 3.42213e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65472e+04 -1.97587e+03 -2.59495e+05 5.80135e+02 -1.44223e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56134e+04 -8.86093e+04 -5.99675e+04 2.97675e+02 1.30232e+02 Constr. rmsd 3.08292e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 749999 vol min/aver 0.295! load imb.: force 9.4% pme mesh/force 1.159 Step Time 750000 1500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54754e+03 2.42375e+04 1.80165e+04 2.10283e+02 3.38013e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65922e+04 -2.36670e+03 -2.58948e+05 6.01851e+02 -1.43728e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53336e+04 -8.83946e+04 -6.00865e+04 2.96177e+02 -2.05823e+02 Constr. rmsd 2.80811e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 750999 vol min/aver 0.308! load imb.: force 8.4% pme mesh/force 1.151 Step Time 751000 1502.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27334e+03 2.43305e+04 1.78880e+04 1.69286e+02 3.43130e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65333e+04 -1.46104e+03 -2.59623e+05 5.88440e+02 -1.43870e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56826e+04 -8.81871e+04 -6.00360e+04 2.98045e+02 4.15180e+02 Constr. rmsd 2.96384e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 751999 vol min/aver 0.285! load imb.: force 8.4% pme mesh/force 1.166 Step Time 752000 1504.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33872e+03 2.40383e+04 1.79465e+04 1.48291e+02 3.38819e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63325e+04 -2.78075e+03 -2.58500e+05 6.27296e+02 -1.44461e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58677e+04 -8.85930e+04 -5.99102e+04 2.99036e+02 -1.00893e+01 Constr. rmsd 3.12135e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 752999 vol min/aver 0.265! load imb.: force 9.0% pme mesh/force 1.149 Step Time 753000 1506.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56906e+03 2.45877e+04 1.78713e+04 1.71224e+02 3.45202e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66515e+04 -2.22110e+03 -2.58757e+05 6.00060e+02 -1.43075e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50466e+04 -8.80282e+04 -5.98587e+04 2.94641e+02 7.15278e+01 Constr. rmsd 2.83191e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 753999 vol min/aver 0.272! load imb.: force 8.4% pme mesh/force 1.142 Step Time 754000 1508.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52151e+03 2.44499e+04 1.77673e+04 1.91375e+02 3.47946e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67578e+04 -2.41015e+03 -2.59159e+05 5.96120e+02 -1.43805e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60479e+04 -8.77575e+04 -5.98110e+04 3.00000e+02 -3.77759e+02 Constr. rmsd 3.01625e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 754999 vol min/aver 0.247! load imb.: force 8.5% pme mesh/force 1.163 Step Time 755000 1510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63831e+03 2.36864e+04 1.78826e+04 1.77937e+02 3.36416e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66495e+04 -2.40835e+03 -2.59646e+05 6.04335e+02 -1.45051e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50118e+04 -9.00393e+04 -5.97105e+04 2.94455e+02 -3.27439e+00 Constr. rmsd 3.00495e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 755999 vol min/aver 0.278! load imb.: force 8.5% pme mesh/force 1.118 Step Time 756000 1512.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66725e+03 2.44229e+04 1.77886e+04 1.83274e+02 3.38730e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66561e+04 -2.18529e+03 -2.59365e+05 6.12553e+02 -1.43832e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49561e+04 -8.88759e+04 -5.96088e+04 2.94157e+02 -8.54678e+01 Constr. rmsd 3.04517e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 756999 vol min/aver 0.273! load imb.: force 6.0% pme mesh/force 1.179 Step Time 757000 1514.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56956e+03 2.36131e+04 1.78348e+04 1.74820e+02 3.49235e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66306e+04 -2.80311e+03 -2.59227e+05 6.51637e+02 -1.45063e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59447e+04 -8.91180e+04 -5.96129e+04 2.99448e+02 -1.60453e+02 Constr. rmsd 3.05220e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 757999 vol min/aver 0.288! load imb.: force 8.0% pme mesh/force 1.187 Step Time 758000 1516.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65443e+03 2.46135e+04 1.77818e+04 1.90618e+02 3.37557e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63585e+04 -2.66391e+03 -2.58340e+05 6.18875e+02 -1.43411e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50953e+04 -8.83152e+04 -5.95949e+04 2.94902e+02 -3.25803e+02 Constr. rmsd 2.79518e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 758999 vol min/aver 0.286! load imb.: force 8.7% pme mesh/force 1.199 Step Time 759000 1518.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41134e+03 2.41152e+04 1.77514e+04 1.66082e+02 3.47134e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65169e+04 -2.18377e+03 -2.58318e+05 6.27327e+02 -1.43442e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62467e+04 -8.71957e+04 -5.97403e+04 3.01065e+02 3.63065e+02 Constr. rmsd 3.03706e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 759999 vol min/aver 0.288! load imb.: force 9.3% pme mesh/force 1.157 Step Time 760000 1520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44199e+03 2.42320e+04 1.77746e+04 1.68252e+02 3.40893e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62836e+04 -2.66062e+03 -2.58128e+05 6.17708e+02 -1.43862e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61414e+04 -8.77205e+04 -5.97336e+04 3.00501e+02 -5.60219e+02 Constr. rmsd 3.05156e-06 DD step 760999 vol min/aver 0.292 load imb.: force 11.6% pme mesh/force 1.148 Step Time 761000 1522.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42454e+03 2.41725e+04 1.77698e+04 2.04688e+02 3.46135e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64719e+04 -2.21728e+03 -2.59298e+05 6.33685e+02 -1.44377e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52532e+04 -8.91233e+04 -5.96208e+04 2.95747e+02 4.10459e+02 Constr. rmsd 2.91919e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 761999 vol min/aver 0.289! load imb.: force 10.4% pme mesh/force 1.146 Step Time 762000 1524.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31707e+03 2.45774e+04 1.78164e+04 2.09909e+02 3.45457e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66750e+04 -1.94486e+03 -2.58496e+05 6.34805e+02 -1.42756e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50764e+04 -8.76795e+04 -5.96135e+04 2.94800e+02 3.62248e+02 Constr. rmsd 3.14075e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 762999 vol min/aver 0.292! load imb.: force 9.0% pme mesh/force 1.189 Step Time 763000 1526.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50600e+03 2.45562e+04 1.78617e+04 2.06884e+02 3.44459e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63583e+04 -1.86999e+03 -2.58884e+05 6.41424e+02 -1.43179e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59390e+04 -8.72399e+04 -5.96955e+04 2.99418e+02 8.92655e+01 Constr. rmsd 3.01049e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 763999 vol min/aver 0.275! load imb.: force 8.3% pme mesh/force 1.170 Step Time 764000 1528.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39510e+03 2.46678e+04 1.79467e+04 1.90184e+02 3.51308e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67019e+04 -2.44800e+03 -2.58119e+05 6.25600e+02 -1.42526e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57414e+04 -8.67850e+04 -5.97031e+04 2.98360e+02 1.08275e+02 Constr. rmsd 2.98535e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 764999 vol min/aver 0.284! load imb.: force 8.2% pme mesh/force 1.210 Step Time 765000 1530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40039e+03 2.41252e+04 1.78207e+04 1.69057e+02 3.48634e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67120e+04 -2.51789e+03 -2.59060e+05 6.39748e+02 -1.44225e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59123e+04 -8.83125e+04 -5.96629e+04 2.99275e+02 9.24363e+01 Constr. rmsd 2.91339e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 765999 vol min/aver 0.302! load imb.: force 9.5% pme mesh/force 1.158 Step Time 766000 1532.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29521e+03 2.40866e+04 1.78135e+04 2.02380e+02 3.43557e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64605e+04 -2.56273e+03 -2.58690e+05 6.06670e+02 -1.44352e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53112e+04 -8.90410e+04 -5.96176e+04 2.96057e+02 -8.88288e+01 Constr. rmsd 2.95590e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 766999 vol min/aver 0.296! load imb.: force 8.1% pme mesh/force 1.179 Step Time 767000 1534.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44899e+03 2.46580e+04 1.79778e+04 1.84233e+02 3.34720e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63429e+04 -1.69857e+03 -2.59724e+05 6.12728e+02 -1.43851e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57149e+04 -8.81365e+04 -5.96032e+04 2.98218e+02 -3.82274e+02 Constr. rmsd 2.97588e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 767999 vol min/aver 0.282! load imb.: force 8.9% pme mesh/force 1.194 Step Time 768000 1536.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52947e+03 2.42986e+04 1.79100e+04 1.93963e+02 3.40804e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64968e+04 -2.30809e+03 -2.58914e+05 6.50741e+02 -1.43735e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56951e+04 -8.80398e+04 -5.94346e+04 2.98112e+02 -1.31451e+02 Constr. rmsd 3.03589e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 768999 vol min/aver 0.274! load imb.: force 11.2% pme mesh/force 1.169 Step Time 769000 1538.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35414e+03 2.40634e+04 1.77923e+04 1.73090e+02 3.45196e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67840e+04 -2.25940e+03 -2.59539e+05 6.80655e+02 -1.44498e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53105e+04 -8.91880e+04 -5.93900e+04 2.96054e+02 -7.80001e+01 Constr. rmsd 3.01793e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 769999 vol min/aver 0.274! load imb.: force 9.7% pme mesh/force 1.133 Step Time 770000 1540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51798e+03 2.44638e+04 1.79230e+04 1.59982e+02 3.37285e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64910e+04 -2.68500e+03 -2.58421e+05 5.87765e+02 -1.43589e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55201e+04 -8.80691e+04 -5.91623e+04 2.97176e+02 -3.86890e+02 Constr. rmsd 2.96297e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 770999 vol min/aver 0.273! load imb.: force 7.9% pme mesh/force 1.108 Step Time 771000 1542.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51815e+03 2.44995e+04 1.79278e+04 2.00715e+02 3.38230e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64549e+04 -1.75051e+03 -2.59523e+05 5.86633e+02 -1.43704e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51405e+04 -8.85631e+04 -5.91616e+04 2.95144e+02 2.40024e+02 Constr. rmsd 2.97161e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 771999 vol min/aver 0.266! load imb.: force 11.3% pme mesh/force 1.128 Step Time 772000 1544.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58417e+03 2.43406e+04 1.79961e+04 1.86674e+02 3.50776e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64462e+04 -2.55246e+03 -2.59589e+05 5.90493e+02 -1.44490e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52998e+04 -8.91901e+04 -5.90239e+04 2.95996e+02 8.82866e+01 Constr. rmsd 3.01868e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 772999 vol min/aver 0.275! load imb.: force 10.1% pme mesh/force 1.131 Step Time 773000 1546.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42589e+03 2.43029e+04 1.78639e+04 2.16190e+02 3.44568e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64656e+04 -1.81233e+03 -2.59923e+05 6.10463e+02 -1.44405e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57493e+04 -8.86559e+04 -5.90709e+04 2.98402e+02 -8.57254e+00 Constr. rmsd 3.05496e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 773999 vol min/aver 0.276! load imb.: force 12.3% pme mesh/force 1.180 Step Time 774000 1548.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37973e+03 2.45643e+04 1.77569e+04 1.61567e+02 3.46438e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66038e+04 -2.12350e+03 -2.59723e+05 6.19557e+02 -1.44296e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51656e+04 -8.91308e+04 -5.91453e+04 2.95278e+02 9.19285e+00 Constr. rmsd 2.98243e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 774999 vol min/aver 0.248! load imb.: force 9.6% pme mesh/force 1.155 Step Time 775000 1550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52001e+03 2.39162e+04 1.79368e+04 2.01056e+02 3.35844e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64858e+04 -2.21554e+03 -2.59385e+05 6.62445e+02 -1.44520e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60483e+04 -8.84718e+04 -5.90905e+04 3.00003e+02 6.01325e+01 Constr. rmsd 3.08107e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 775999 vol min/aver 0.252! load imb.: force 9.4% pme mesh/force 1.139 Step Time 776000 1552.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52165e+03 2.41967e+04 1.76979e+04 1.65845e+02 3.50880e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65286e+04 -1.93884e+03 -2.58876e+05 6.26870e+02 -1.43569e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56774e+04 -8.78911e+04 -5.90516e+04 2.98017e+02 1.35072e+02 Constr. rmsd 2.95164e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 776999 vol min/aver 0.266! load imb.: force 13.1% pme mesh/force 1.150 Step Time 777000 1554.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36719e+03 2.39059e+04 1.77707e+04 1.77550e+02 3.38248e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63896e+04 -2.30014e+03 -2.59387e+05 6.51693e+02 -1.45042e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48971e+04 -9.01454e+04 -5.91197e+04 2.93841e+02 -4.35130e+02 Constr. rmsd 2.96650e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 777999 vol min/aver 0.263! load imb.: force 10.3% pme mesh/force 1.189 Step Time 778000 1556.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59328e+03 2.43691e+04 1.78780e+04 1.52082e+02 3.53995e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65606e+04 -1.27788e+03 -2.60465e+05 6.24519e+02 -1.44025e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53588e+04 -8.86664e+04 -5.88734e+04 2.96312e+02 3.81707e+02 Constr. rmsd 2.99865e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 778999 vol min/aver 0.254! load imb.: force 10.5% pme mesh/force 1.186 Step Time 779000 1558.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48787e+03 2.44107e+04 1.78901e+04 1.74164e+02 3.38212e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65028e+04 -3.09211e+03 -2.58528e+05 6.02961e+02 -1.44170e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54255e+04 -8.87442e+04 -5.87737e+04 2.96669e+02 -5.09888e+02 Constr. rmsd 3.09180e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 779999 vol min/aver 0.278! load imb.: force 8.1% pme mesh/force 1.149 Step Time 780000 1560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52491e+03 2.44225e+04 1.79356e+04 1.85918e+02 3.45033e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64110e+04 -2.39977e+03 -2.59043e+05 6.10297e+02 -1.43903e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58866e+04 -8.80161e+04 -5.86586e+04 2.99137e+02 2.90949e+02 Constr. rmsd 3.03035e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 780999 vol min/aver 0.283! load imb.: force 8.8% pme mesh/force 1.207 Step Time 781000 1562.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55679e+03 2.44460e+04 1.79058e+04 2.21714e+02 3.38774e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60970e+04 -3.04224e+03 -2.58284e+05 6.21800e+02 -1.44089e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57160e+04 -8.83734e+04 -5.87098e+04 2.98224e+02 1.36711e+01 Constr. rmsd 2.85117e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 781999 vol min/aver 0.263! load imb.: force 8.1% pme mesh/force 1.237 Step Time 782000 1564.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43260e+03 2.45486e+04 1.79062e+04 1.76960e+02 3.41281e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63987e+04 -2.16995e+03 -2.59208e+05 6.48587e+02 -1.43854e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53509e+04 -8.85028e+04 -5.85280e+04 2.96270e+02 3.98154e+02 Constr. rmsd 3.01735e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 782999 vol min/aver 0.267! load imb.: force 8.4% pme mesh/force 1.246 Step Time 783000 1566.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48059e+03 2.39139e+04 1.78379e+04 2.11239e+02 3.42599e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66578e+04 -2.00905e+03 -2.60132e+05 6.10312e+02 -1.45003e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51706e+04 -8.98324e+04 -5.84845e+04 2.95305e+02 -1.53765e+01 Constr. rmsd 2.98561e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 783999 vol min/aver 0.255! load imb.: force 9.3% pme mesh/force 1.154 Step Time 784000 1568.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36184e+03 2.41709e+04 1.77502e+04 1.75835e+02 3.43796e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64678e+04 -2.05181e+03 -2.59572e+05 6.33920e+02 -1.44625e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50017e+04 -8.96236e+04 -5.84607e+04 2.94401e+02 1.50093e+02 Constr. rmsd 3.04499e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 784999 vol min/aver 0.274! load imb.: force 8.9% pme mesh/force 1.125 Step Time 785000 1570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51018e+03 2.40114e+04 1.77288e+04 1.95015e+02 3.39004e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65380e+04 -2.49845e+03 -2.59619e+05 6.02093e+02 -1.45142e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57424e+04 -8.94000e+04 -5.84786e+04 2.98366e+02 4.45819e+02 Constr. rmsd 3.02733e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 785999 vol min/aver 0.265! load imb.: force 9.8% pme mesh/force 1.185 Step Time 786000 1572.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48081e+03 2.44215e+04 1.78552e+04 1.86785e+02 3.43332e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67512e+04 -2.46585e+03 -2.59814e+05 5.99218e+02 -1.44551e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54856e+04 -8.90657e+04 -5.84711e+04 2.96991e+02 -3.20119e+02 Constr. rmsd 3.09519e-06 DD step 786999 vol min/aver 0.249 load imb.: force 12.0% pme mesh/force 1.251 Step Time 787000 1574.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49377e+03 2.41920e+04 1.79414e+04 1.81785e+02 3.55896e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.70072e+04 -2.79618e+03 -2.59226e+05 6.49419e+02 -1.43998e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48719e+04 -8.91260e+04 -5.84453e+04 2.93706e+02 -3.46766e+02 Constr. rmsd 2.94406e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 787999 vol min/aver 0.266! load imb.: force 9.5% pme mesh/force 1.247 Step Time 788000 1576.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44796e+03 2.45620e+04 1.80876e+04 1.89143e+02 3.45913e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67247e+04 -2.66825e+03 -2.58321e+05 5.98631e+02 -1.42920e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58232e+04 -8.70970e+04 -5.84270e+04 2.98798e+02 1.58036e+02 Constr. rmsd 3.05486e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 788999 vol min/aver 0.254! load imb.: force 11.3% pme mesh/force 1.144 Step Time 789000 1578.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48417e+03 2.40332e+04 1.77555e+04 1.86495e+02 3.54715e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.69402e+04 -2.65229e+03 -2.59397e+05 6.12455e+02 -1.44490e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60043e+04 -8.84858e+04 -5.83899e+04 2.99767e+02 4.27008e+02 Constr. rmsd 2.94524e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 789999 vol min/aver 0.272! load imb.: force 10.0% pme mesh/force 1.151 Step Time 790000 1580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55587e+03 2.44737e+04 1.77113e+04 1.67049e+02 3.54503e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.68657e+04 -2.51344e+03 -2.59554e+05 6.02343e+02 -1.44146e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48704e+04 -8.92759e+04 -5.82665e+04 2.93698e+02 1.19966e+01 Constr. rmsd 3.03265e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 790999 vol min/aver 0.284! load imb.: force 8.0% pme mesh/force 1.197 Step Time 791000 1582.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51092e+03 2.43884e+04 1.77123e+04 2.08494e+02 3.38633e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.68406e+04 -2.13648e+03 -2.60212e+05 5.77725e+02 -1.44724e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51492e+04 -8.95744e+04 -5.82495e+04 2.95190e+02 -2.48346e+02 Constr. rmsd 2.97070e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 791999 vol min/aver 0.288! load imb.: force 8.4% pme mesh/force 1.235 Step Time 792000 1584.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54470e+03 2.43958e+04 1.77576e+04 2.05249e+02 3.47828e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67646e+04 -1.95427e+03 -2.60061e+05 5.96825e+02 -1.44272e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51265e+04 -8.91455e+04 -5.81232e+04 2.95069e+02 2.37088e+02 Constr. rmsd 2.87774e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 792999 vol min/aver 0.276! load imb.: force 9.2% pme mesh/force 1.195 Step Time 793000 1586.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33866e+03 2.41750e+04 1.77820e+04 1.91154e+02 3.56902e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.68504e+04 -3.20198e+03 -2.59037e+05 6.22914e+02 -1.44710e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45736e+04 -9.01362e+04 -5.79373e+04 2.92109e+02 3.88588e+02 Constr. rmsd 2.97720e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 793999 vol min/aver 0.267! load imb.: force 7.6% pme mesh/force 1.163 Step Time 794000 1588.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69365e+03 2.44613e+04 1.77086e+04 1.89622e+02 3.36690e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67041e+04 -1.93238e+03 -2.60151e+05 6.27418e+02 -1.44332e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54333e+04 -8.88988e+04 -5.79296e+04 2.96711e+02 -2.34531e+02 Constr. rmsd 2.94995e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 794999 vol min/aver 0.275! load imb.: force 6.9% pme mesh/force 1.188 Step Time 795000 1590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44177e+03 2.44886e+04 1.78387e+04 2.25167e+02 3.24879e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67103e+04 -3.07526e+03 -2.59150e+05 6.01069e+02 -1.44670e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45808e+04 -9.00896e+04 -5.78770e+04 2.92148e+02 -4.35894e+02 Constr. rmsd 2.93923e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 795999 vol min/aver 0.280! load imb.: force 8.9% pme mesh/force 1.119 Step Time 796000 1592.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53203e+03 2.42741e+04 1.78121e+04 1.90585e+02 3.45183e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.68661e+04 -2.17628e+03 -2.60241e+05 5.92635e+02 -1.44698e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53662e+04 -8.93314e+04 -5.78121e+04 2.96352e+02 1.16793e+02 Constr. rmsd 2.86220e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 796999 vol min/aver 0.297! load imb.: force 10.2% pme mesh/force 1.142 Step Time 797000 1594.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32964e+03 2.41774e+04 1.77025e+04 1.83069e+02 3.46626e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67563e+04 -2.48103e+03 -2.59629e+05 6.03124e+02 -1.44891e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49348e+04 -8.99566e+04 -5.78494e+04 2.94042e+02 5.24124e+01 Constr. rmsd 2.91055e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 797999 vol min/aver 0.305! load imb.: force 10.1% pme mesh/force 1.171 Step Time 798000 1596.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52770e+03 2.47355e+04 1.78643e+04 1.93543e+02 3.38326e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67286e+04 -2.13141e+03 -2.60758e+05 5.83466e+02 -1.44874e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48874e+04 -8.99862e+04 -5.75229e+04 2.93789e+02 1.91925e+02 Constr. rmsd 2.92685e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 798999 vol min/aver 0.307! load imb.: force 9.9% pme mesh/force 1.150 Step Time 799000 1598.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32002e+03 2.44192e+04 1.78373e+04 2.21011e+02 3.41589e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67206e+04 -2.49419e+03 -2.59680e+05 6.33687e+02 -1.44606e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50120e+04 -8.95943e+04 -5.76999e+04 2.94456e+02 -3.48542e+02 Constr. rmsd 3.08590e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 799999 vol min/aver 0.310! load imb.: force 10.2% pme mesh/force 1.121 Step Time 800000 1600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55390e+03 2.43175e+04 1.78101e+04 1.72497e+02 3.52579e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.68184e+04 -1.55111e+03 -2.60420e+05 6.18735e+02 -1.44154e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55858e+04 -8.85680e+04 -5.77279e+04 2.97527e+02 2.39897e+02 Constr. rmsd 3.04946e-06 DD step 800999 vol min/aver 0.330 load imb.: force 10.2% pme mesh/force 1.213 Step Time 801000 1602.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50523e+03 2.44453e+04 1.78045e+04 1.80129e+02 3.47475e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64887e+04 -2.47823e+03 -2.58999e+05 6.14312e+02 -1.43964e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44619e+04 -8.95020e+04 -5.76039e+04 2.91511e+02 5.09318e+02 Constr. rmsd 2.98872e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 801999 vol min/aver 0.290! load imb.: force 8.7% pme mesh/force 1.182 Step Time 802000 1604.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52134e+03 2.45052e+04 1.78813e+04 1.88785e+02 3.50237e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67524e+04 -2.50354e+03 -2.59593e+05 6.13616e+02 -1.44131e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52716e+04 -8.88596e+04 -5.77233e+04 2.95845e+02 6.37632e+00 Constr. rmsd 3.07626e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 802999 vol min/aver 0.312! load imb.: force 11.8% pme mesh/force 1.176 Step Time 803000 1606.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47567e+03 2.45769e+04 1.78400e+04 2.15820e+02 3.38037e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65090e+04 -2.34428e+03 -2.59530e+05 5.71422e+02 -1.44305e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58523e+04 -8.84525e+04 -5.77323e+04 2.98954e+02 2.41553e+02 Constr. rmsd 3.04637e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 803999 vol min/aver 0.313! load imb.: force 9.4% pme mesh/force 1.156 Step Time 804000 1608.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49491e+03 2.44948e+04 1.78611e+04 1.80946e+02 3.36242e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64036e+04 -1.81652e+03 -2.59449e+05 5.95360e+02 -1.43872e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55670e+04 -8.83052e+04 -5.77431e+04 2.97427e+02 8.98627e+01 Constr. rmsd 2.98352e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 804999 vol min/aver 0.307! load imb.: force 9.4% pme mesh/force 1.203 Step Time 805000 1610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64159e+03 2.44292e+04 1.79073e+04 1.95876e+02 3.52920e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66543e+04 -1.77449e+03 -2.59338e+05 6.15457e+02 -1.43140e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54280e+04 -8.77117e+04 -5.77549e+04 2.96682e+02 2.39730e+02 Constr. rmsd 3.01768e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 805999 vol min/aver 0.308! load imb.: force 11.3% pme mesh/force 1.122 Step Time 806000 1612.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50930e+03 2.41167e+04 1.78689e+04 1.77879e+02 3.42594e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64017e+04 -1.65822e+03 -2.60159e+05 6.11920e+02 -1.44705e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58702e+04 -8.88345e+04 -5.76686e+04 2.99049e+02 5.36916e+02 Constr. rmsd 3.04331e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 806999 vol min/aver 0.285! load imb.: force 10.0% pme mesh/force 1.188 Step Time 807000 1614.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64459e+03 2.38180e+04 1.79191e+04 1.96995e+02 3.49576e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65180e+04 -2.93868e+03 -2.58459e+05 5.76753e+02 -1.44228e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56221e+04 -8.86061e+04 -5.76905e+04 2.97722e+02 -7.73441e+02 Constr. rmsd 3.01532e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 807999 vol min/aver 0.314! load imb.: force 8.3% pme mesh/force 1.196 Step Time 808000 1616.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49188e+03 2.42684e+04 1.78738e+04 1.99511e+02 3.40686e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63146e+04 -2.01898e+03 -2.59223e+05 6.23435e+02 -1.44063e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57778e+04 -8.82854e+04 -5.77627e+04 2.98555e+02 -1.40666e+02 Constr. rmsd 3.25210e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 808999 vol min/aver 0.325! load imb.: force 9.0% pme mesh/force 1.182 Step Time 809000 1618.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47221e+03 2.42421e+04 1.80389e+04 1.86552e+02 3.58563e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65747e+04 -2.29146e+03 -2.59048e+05 5.81160e+02 -1.43658e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54406e+04 -8.82177e+04 -5.76251e+04 2.96750e+02 3.13961e+02 Constr. rmsd 2.99250e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 809999 vol min/aver 0.317! load imb.: force 9.6% pme mesh/force 1.173 Step Time 810000 1620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32171e+03 2.43472e+04 1.79365e+04 1.48751e+02 3.50025e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65590e+04 -2.64984e+03 -2.59082e+05 5.79711e+02 -1.44339e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52391e+04 -8.90995e+04 -5.75414e+04 2.95672e+02 -1.14196e+02 Constr. rmsd 2.96685e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 810999 vol min/aver 0.323! load imb.: force 7.5% pme mesh/force 1.266 Step Time 811000 1622.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44224e+03 2.42937e+04 1.77589e+04 1.98231e+02 3.49327e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.69087e+04 -2.04373e+03 -2.59776e+05 6.33390e+02 -1.44091e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51282e+04 -8.89633e+04 -5.75251e+04 2.95078e+02 2.28699e+02 Constr. rmsd 2.98850e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 811999 vol min/aver 0.304! load imb.: force 11.6% pme mesh/force 1.122 Step Time 812000 1624.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55024e+03 2.43783e+04 1.78796e+04 1.44442e+02 3.40755e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64848e+04 -2.48946e+03 -2.59631e+05 6.08166e+02 -1.44668e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43635e+04 -9.03042e+04 -5.75682e+04 2.90985e+02 1.10880e+02 Constr. rmsd 2.98260e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 812999 vol min/aver 0.303! load imb.: force 9.1% pme mesh/force 1.162 Step Time 813000 1626.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56085e+03 2.38906e+04 1.78831e+04 1.62844e+02 3.48924e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64948e+04 -2.23857e+03 -2.59468e+05 6.53471e+02 -1.44571e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46398e+04 -8.99313e+04 -5.74984e+04 2.92463e+02 -5.20784e+02 Constr. rmsd 2.99995e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 813999 vol min/aver 0.311! load imb.: force 8.1% pme mesh/force 1.151 Step Time 814000 1628.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57489e+03 2.42313e+04 1.78911e+04 1.57398e+02 3.42022e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63941e+04 -1.61972e+03 -2.59808e+05 6.11293e+02 -1.44148e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50926e+04 -8.90550e+04 -5.73929e+04 2.94887e+02 -7.55212e+01 Constr. rmsd 2.97166e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 814999 vol min/aver 0.303! load imb.: force 9.9% pme mesh/force 1.188 Step Time 815000 1630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39386e+03 2.40562e+04 1.78691e+04 2.04125e+02 3.46017e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65527e+04 -1.70530e+03 -2.59900e+05 6.19962e+02 -1.44449e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51704e+04 -8.92789e+04 -5.73471e+04 2.95304e+02 3.44054e+02 Constr. rmsd 3.00783e-06 DD step 815999 vol min/aver 0.307 load imb.: force 11.0% pme mesh/force 1.138 Step Time 816000 1632.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51931e+03 2.46032e+04 1.78875e+04 1.96968e+02 3.30511e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63612e+04 -2.22027e+03 -2.59494e+05 6.11546e+02 -1.44229e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53955e+04 -8.88334e+04 -5.72935e+04 2.96508e+02 -5.06533e+01 Constr. rmsd 3.02699e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 816999 vol min/aver 0.297! load imb.: force 11.5% pme mesh/force 1.134 Step Time 817000 1634.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66467e+03 2.45515e+04 1.79744e+04 2.14138e+02 3.35511e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65539e+04 -2.19793e+03 -2.59463e+05 6.89389e+02 -1.43658e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56444e+04 -8.80131e+04 -5.71058e+04 2.97841e+02 -2.46690e+02 Constr. rmsd 3.03830e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 817999 vol min/aver 0.276! load imb.: force 11.5% pme mesh/force 1.160 Step Time 818000 1636.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60331e+03 2.45479e+04 1.79459e+04 1.75968e+02 3.33904e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66821e+04 -2.30284e+03 -2.59254e+05 6.04444e+02 -1.43659e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58482e+04 -8.78104e+04 -5.71458e+04 2.98932e+02 -2.81832e+02 Constr. rmsd 3.04305e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 818999 vol min/aver 0.300! load imb.: force 8.5% pme mesh/force 1.211 Step Time 819000 1638.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38441e+03 2.38368e+04 1.76356e+04 1.74204e+02 3.43637e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65901e+04 -1.81959e+03 -2.60212e+05 6.72272e+02 -1.45302e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52176e+04 -9.00845e+04 -5.71331e+04 2.95557e+02 1.02414e+02 Constr. rmsd 2.94689e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 819999 vol min/aver 0.308! load imb.: force 8.0% pme mesh/force 1.178 Step Time 820000 1640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69274e+03 2.42743e+04 1.79838e+04 1.90773e+02 3.42460e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65453e+04 -2.02891e+03 -2.59402e+05 6.09570e+02 -1.43710e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54811e+04 -8.82289e+04 -5.71428e+04 2.96967e+02 -2.88289e+02 Constr. rmsd 3.01962e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 820999 vol min/aver 0.307! load imb.: force 12.0% pme mesh/force 1.170 Step Time 821000 1642.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70858e+03 2.47387e+04 1.78583e+04 1.71471e+02 3.45420e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66751e+04 -2.20140e+03 -2.59142e+05 6.06764e+02 -1.43131e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57467e+04 -8.73839e+04 -5.72023e+04 2.98389e+02 4.25896e+02 Constr. rmsd 3.03546e-06 DD step 821999 vol min/aver 0.275 load imb.: force 13.1% pme mesh/force 1.187 Step Time 822000 1644.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44890e+03 2.47027e+04 1.78659e+04 1.86962e+02 3.42532e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66609e+04 -2.19252e+03 -2.59104e+05 5.86426e+02 -1.43420e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54096e+04 -8.80103e+04 -5.71555e+04 2.96584e+02 4.55821e+01 Constr. rmsd 3.04890e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 822999 vol min/aver 0.286! load imb.: force 8.4% pme mesh/force 1.172 Step Time 823000 1646.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.79132e+03 2.42075e+04 1.78098e+04 1.43325e+02 3.49280e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65468e+04 -2.78767e+03 -2.58983e+05 6.40221e+02 -1.44139e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55411e+04 -8.85976e+04 -5.70760e+04 2.97288e+02 -6.93406e+02 Constr. rmsd 2.97200e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 823999 vol min/aver 0.289! load imb.: force 11.5% pme mesh/force 1.124 Step Time 824000 1648.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41671e+03 2.44660e+04 1.77721e+04 1.78669e+02 3.36929e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64752e+04 -2.27875e+03 -2.59040e+05 6.01498e+02 -1.44039e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53353e+04 -8.87037e+04 -5.71195e+04 2.96187e+02 2.12685e+01 Constr. rmsd 2.96834e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 824999 vol min/aver 0.295! load imb.: force 10.5% pme mesh/force 1.167 Step Time 825000 1650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61266e+03 2.42441e+04 1.80453e+04 2.30477e+02 3.44839e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65316e+04 -1.73368e+03 -2.59813e+05 6.14689e+02 -1.43819e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57478e+04 -8.80712e+04 -5.71022e+04 2.98394e+02 -1.16195e+02 Constr. rmsd 3.06516e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 825999 vol min/aver 0.297! load imb.: force 10.7% pme mesh/force 1.158 Step Time 826000 1652.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56735e+03 2.42305e+04 1.78971e+04 1.99577e+02 3.50920e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66443e+04 -2.12834e+03 -2.58764e+05 6.11310e+02 -1.43233e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64258e+04 -8.68072e+04 -5.70688e+04 3.02023e+02 2.05488e+01 Constr. rmsd 3.02081e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 826999 vol min/aver 0.300! load imb.: force 9.7% pme mesh/force 1.161 Step Time 827000 1654.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42304e+03 2.44070e+04 1.80680e+04 1.73206e+02 3.38054e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65861e+04 -2.83430e+03 -2.58655e+05 6.45310e+02 -1.43806e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54366e+04 -8.83693e+04 -5.70758e+04 2.96729e+02 -7.18047e+02 Constr. rmsd 2.94583e-06 DD step 827999 vol min/aver 0.301 load imb.: force 9.7% pme mesh/force 1.137 Step Time 828000 1656.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39735e+03 2.41390e+04 1.80561e+04 1.91420e+02 3.44157e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66367e+04 -2.22944e+03 -2.59675e+05 6.35769e+02 -1.44406e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58520e+04 -8.85543e+04 -5.69563e+04 2.98952e+02 -4.20950e+02 Constr. rmsd 3.08561e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 828999 vol min/aver 0.306! load imb.: force 7.1% pme mesh/force 1.140 Step Time 829000 1658.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66888e+03 2.43630e+04 1.79007e+04 1.74356e+02 3.36400e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67276e+04 -2.17410e+03 -2.58994e+05 6.03189e+02 -1.43367e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60644e+04 -8.73023e+04 -5.69643e+04 3.00089e+02 -7.91339e+01 Constr. rmsd 3.00289e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 829999 vol min/aver 0.288! load imb.: force 11.3% pme mesh/force 1.171 Step Time 830000 1660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45075e+03 2.44765e+04 1.80428e+04 1.93532e+02 3.34504e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64566e+04 -2.63044e+03 -2.58904e+05 6.13562e+02 -1.43955e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54535e+04 -8.85018e+04 -5.69137e+04 2.96819e+02 -1.22291e+02 Constr. rmsd 2.97100e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 830999 vol min/aver 0.299! load imb.: force 10.3% pme mesh/force 1.177 Step Time 831000 1662.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44418e+03 2.40994e+04 1.80430e+04 1.84621e+02 3.55294e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66999e+04 -2.86496e+03 -2.58838e+05 6.53270e+02 -1.44026e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57103e+04 -8.83154e+04 -5.68690e+04 2.98194e+02 -2.25435e+01 Constr. rmsd 2.99607e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 831999 vol min/aver 0.316! load imb.: force 8.8% pme mesh/force 1.149 Step Time 832000 1664.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62816e+03 2.41685e+04 1.78185e+04 2.00194e+02 3.49610e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67153e+04 -2.61773e+03 -2.58520e+05 6.25040e+02 -1.43486e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54537e+04 -8.80320e+04 -5.68640e+04 2.96820e+02 -5.58906e+02 Constr. rmsd 3.16775e-06 DD step 832999 vol min/aver 0.295 load imb.: force 8.7% pme mesh/force 1.158 Step Time 833000 1666.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60527e+03 2.41632e+04 1.79199e+04 1.84152e+02 3.44498e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64031e+04 -2.19172e+03 -2.59727e+05 6.17110e+02 -1.44581e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54062e+04 -8.91750e+04 -5.66913e+04 2.96566e+02 -1.41469e+02 Constr. rmsd 2.93436e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 833999 vol min/aver 0.272! load imb.: force 10.2% pme mesh/force 1.191 Step Time 834000 1668.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45963e+03 2.44002e+04 1.78548e+04 1.61158e+02 3.38144e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63913e+04 -2.80436e+03 -2.59093e+05 6.47220e+02 -1.44601e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48408e+04 -8.97603e+04 -5.66893e+04 2.93540e+02 -1.03561e+02 Constr. rmsd 3.03152e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 834999 vol min/aver 0.297! load imb.: force 10.5% pme mesh/force 1.152 Step Time 835000 1670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51191e+03 2.42077e+04 1.77289e+04 1.78768e+02 3.42329e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64910e+04 -2.55413e+03 -2.59408e+05 6.04213e+02 -1.44816e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51911e+04 -8.96247e+04 -5.65348e+04 2.95414e+02 2.62890e+02 Constr. rmsd 3.05142e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 835999 vol min/aver 0.298! load imb.: force 11.5% pme mesh/force 1.203 Step Time 836000 1672.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41473e+03 2.42829e+04 1.77450e+04 1.85440e+02 3.39239e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65641e+04 -1.43844e+03 -2.60588e+05 6.30222e+02 -1.44812e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46788e+04 -9.01329e+04 -5.65303e+04 2.92673e+02 4.85131e+02 Constr. rmsd 2.95581e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 836999 vol min/aver 0.308! load imb.: force 10.6% pme mesh/force 1.160 Step Time 837000 1674.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50757e+03 2.39054e+04 1.77001e+04 1.82709e+02 3.45372e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66329e+04 -2.68467e+03 -2.59044e+05 6.43032e+02 -1.44703e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48492e+04 -8.98540e+04 -5.65597e+04 2.93585e+02 4.82725e+01 Constr. rmsd 2.89515e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 837999 vol min/aver 0.304! load imb.: force 11.1% pme mesh/force 1.179 Step Time 838000 1676.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60462e+03 2.41902e+04 1.77882e+04 1.76008e+02 3.34370e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63825e+04 -2.35908e+03 -2.60015e+05 5.87722e+02 -1.45301e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50337e+04 -9.02671e+04 -5.65593e+04 2.94572e+02 -7.96240e+00 Constr. rmsd 2.95643e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 838999 vol min/aver 0.284! load imb.: force 12.7% pme mesh/force 1.146 Step Time 839000 1678.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47544e+03 2.44636e+04 1.76985e+04 1.84588e+02 3.36027e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64464e+04 -2.48550e+03 -2.59266e+05 6.19322e+02 -1.44504e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43826e+04 -9.01210e+04 -5.65598e+04 2.91087e+02 5.24328e+01 Constr. rmsd 2.82678e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 839999 vol min/aver 0.292! load imb.: force 9.3% pme mesh/force 1.193 Step Time 840000 1680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50519e+03 2.41700e+04 1.80327e+04 2.05247e+02 3.43027e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64291e+04 -2.72173e+03 -2.58934e+05 6.40674e+02 -1.44243e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45800e+04 -8.96626e+04 -5.64654e+04 2.92143e+02 1.09149e+02 Constr. rmsd 2.92194e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 840999 vol min/aver 0.295! load imb.: force 9.4% pme mesh/force 1.271 Step Time 841000 1682.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48851e+03 2.42925e+04 1.79248e+04 1.85160e+02 3.41970e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65152e+04 -2.20385e+03 -2.59493e+05 5.78514e+02 -1.44293e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54643e+04 -8.88282e+04 -5.64416e+04 2.96877e+02 2.36414e+01 Constr. rmsd 2.91422e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 841999 vol min/aver 0.300! load imb.: force 8.6% pme mesh/force 1.168 Step Time 842000 1684.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28670e+03 2.43666e+04 1.77795e+04 1.93642e+02 3.40609e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64430e+04 -2.90938e+03 -2.58726e+05 6.18591e+02 -1.44541e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53643e+04 -8.91769e+04 -5.63916e+04 2.96341e+02 -3.86560e+02 Constr. rmsd 2.91562e-06 DD step 842999 vol min/aver 0.280 load imb.: force 9.1% pme mesh/force 1.189 Step Time 843000 1686.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40366e+03 2.42216e+04 1.77469e+04 1.59205e+02 3.45806e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66584e+04 -2.54642e+03 -2.60206e+05 5.90893e+02 -1.45514e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47213e+04 -9.07926e+04 -5.62957e+04 2.92900e+02 -3.17876e+02 Constr. rmsd 2.86272e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 843999 vol min/aver 0.283! load imb.: force 7.3% pme mesh/force 1.320 Step Time 844000 1688.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55332e+03 2.40836e+04 1.77105e+04 1.66519e+02 3.43932e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63722e+04 -2.12109e+03 -2.59752e+05 6.18747e+02 -1.44928e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47289e+04 -9.01995e+04 -5.64081e+04 2.92941e+02 -9.39247e+01 Constr. rmsd 3.03916e-06 DD step 844999 vol min/aver 0.292 load imb.: force 7.6% pme mesh/force 1.196 Step Time 845000 1690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55868e+03 2.39173e+04 1.77798e+04 1.67598e+02 3.47075e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66696e+04 -2.53846e+03 -2.59282e+05 6.57025e+02 -1.44599e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48332e+04 -8.97662e+04 -5.63521e+04 2.93499e+02 -2.90112e+02 Constr. rmsd 2.97548e-06 DD step 845999 vol min/aver 0.292 load imb.: force 11.2% pme mesh/force 1.193 Step Time 846000 1692.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39770e+03 2.40498e+04 1.79103e+04 1.90244e+02 3.43890e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.68009e+04 -2.74162e+03 -2.58594e+05 6.35703e+02 -1.43912e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51347e+04 -8.87772e+04 -5.61711e+04 2.95113e+02 2.22597e+02 Constr. rmsd 3.01226e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 846999 vol min/aver 0.288! load imb.: force 10.9% pme mesh/force 1.169 Step Time 847000 1694.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46619e+03 2.39622e+04 1.78993e+04 1.91275e+02 3.50980e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.69427e+04 -1.96267e+03 -2.59820e+05 5.96948e+02 -1.44214e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52306e+04 -8.89834e+04 -5.62323e+04 2.95626e+02 -1.04745e+02 Constr. rmsd 3.09515e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 847999 vol min/aver 0.298! load imb.: force 8.5% pme mesh/force 1.199 Step Time 848000 1696.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44150e+03 2.42599e+04 1.78326e+04 1.76515e+02 3.40269e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66003e+04 -2.66205e+03 -2.58832e+05 6.31218e+02 -1.44149e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54661e+04 -8.86828e+04 -5.61716e+04 2.96886e+02 -5.37517e+02 Constr. rmsd 2.89735e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 848999 vol min/aver 0.297! load imb.: force 9.2% pme mesh/force 1.124 Step Time 849000 1698.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46735e+03 2.44699e+04 1.79461e+04 1.94204e+02 3.40872e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64322e+04 -2.99879e+03 -2.58158e+05 6.20945e+02 -1.43617e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59088e+04 -8.77080e+04 -5.62049e+04 2.99256e+02 -5.68783e+02 Constr. rmsd 3.04857e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 849999 vol min/aver 0.281! load imb.: force 9.7% pme mesh/force 1.158 Step Time 850000 1700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40717e+03 2.44848e+04 1.78992e+04 1.71824e+02 3.40738e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65417e+04 -2.61324e+03 -2.58694e+05 6.37150e+02 -1.43758e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54500e+04 -8.83081e+04 -5.62178e+04 2.96800e+02 -1.70364e+02 Constr. rmsd 3.19325e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 850999 vol min/aver 0.297! load imb.: force 8.6% pme mesh/force 1.181 Step Time 851000 1702.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55518e+03 2.44279e+04 1.78759e+04 2.05106e+02 3.42963e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66893e+04 -2.40240e+03 -2.59839e+05 6.69603e+02 -1.44389e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42696e+04 -9.01192e+04 -5.60938e+04 2.90482e+02 -6.64319e+01 Constr. rmsd 2.91247e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 851999 vol min/aver 0.287! load imb.: force 10.6% pme mesh/force 1.160 Step Time 852000 1704.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47504e+03 2.41641e+04 1.77522e+04 2.14443e+02 3.36753e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64739e+04 -2.27295e+03 -2.59734e+05 6.50852e+02 -1.44909e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53386e+04 -8.95701e+04 -5.60635e+04 2.96204e+02 -2.40036e+02 Constr. rmsd 2.98937e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 852999 vol min/aver 0.300! load imb.: force 11.5% pme mesh/force 1.146 Step Time 853000 1706.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52018e+03 2.39481e+04 1.77992e+04 1.69910e+02 3.40420e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66905e+04 -2.16207e+03 -2.59601e+05 5.92403e+02 -1.44638e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51752e+04 -8.94632e+04 -5.61035e+04 2.95330e+02 -3.57909e+02 Constr. rmsd 3.05895e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 853999 vol min/aver 0.297! load imb.: force 10.7% pme mesh/force 1.148 Step Time 854000 1708.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46606e+03 2.45472e+04 1.77593e+04 2.04100e+02 3.38932e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66125e+04 -1.86703e+03 -2.59878e+05 6.68253e+02 -1.44098e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53471e+04 -8.87509e+04 -5.59999e+04 2.96249e+02 1.62197e+02 Constr. rmsd 2.92308e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 854999 vol min/aver 0.282! load imb.: force 9.6% pme mesh/force 1.150 Step Time 855000 1710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.81863e+03 2.44926e+04 1.76266e+04 2.10272e+02 3.44841e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64183e+04 -2.20340e+03 -2.59746e+05 6.34372e+02 -1.44300e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47456e+04 -8.95541e+04 -5.57767e+04 2.93030e+02 1.99210e+01 Constr. rmsd 3.00619e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 855999 vol min/aver 0.295! load imb.: force 12.2% pme mesh/force 1.149 Step Time 856000 1712.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51099e+03 2.42234e+04 1.77218e+04 1.68965e+02 3.39876e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65442e+04 -2.29708e+03 -2.60343e+05 6.28192e+02 -1.45444e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42492e+04 -9.11950e+04 -5.56739e+04 2.90373e+02 1.92389e+02 Constr. rmsd 2.93009e-06 DD step 856999 vol min/aver 0.285 load imb.: force 10.2% pme mesh/force 1.141 Step Time 857000 1714.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57586e+03 2.43823e+04 1.78738e+04 1.88417e+02 3.42203e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65986e+04 -1.60067e+03 -2.60489e+05 6.16225e+02 -1.44433e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46919e+04 -8.97406e+04 -5.57779e+04 2.92743e+02 2.11072e+02 Constr. rmsd 3.05490e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 857999 vol min/aver 0.292! load imb.: force 9.9% pme mesh/force 1.155 Step Time 858000 1716.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48963e+03 2.48063e+04 1.77827e+04 1.78789e+02 3.40030e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66555e+04 -2.48171e+03 -2.59620e+05 5.94941e+02 -1.44194e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54724e+04 -8.87214e+04 -5.56774e+04 2.96920e+02 -2.93980e+02 Constr. rmsd 2.96800e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 858999 vol min/aver 0.314! load imb.: force 8.8% pme mesh/force 1.164 Step Time 859000 1718.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69574e+03 2.44719e+04 1.81193e+04 1.37347e+02 3.40513e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67168e+04 -2.38853e+03 -2.59417e+05 6.32352e+02 -1.43627e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56610e+04 -8.79655e+04 -5.57376e+04 2.97930e+02 -8.56066e+01 Constr. rmsd 3.13768e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 859999 vol min/aver 0.303! load imb.: force 9.5% pme mesh/force 1.339 Step Time 860000 1720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46194e+03 2.41980e+04 1.78021e+04 1.86693e+02 3.43596e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67898e+04 -2.28907e+03 -2.59700e+05 6.36698e+02 -1.44478e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51638e+04 -8.93145e+04 -5.56281e+04 2.95268e+02 1.32432e+02 Constr. rmsd 2.91731e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 860999 vol min/aver 0.296! load imb.: force 8.5% pme mesh/force 1.190 Step Time 861000 1722.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55344e+03 2.39879e+04 1.79674e+04 1.71403e+02 3.46418e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.68743e+04 -2.23373e+03 -2.59786e+05 6.22635e+02 -1.44378e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48574e+04 -8.95208e+04 -5.54397e+04 2.93628e+02 -5.22130e+00 Constr. rmsd 3.08500e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 861999 vol min/aver 0.316! load imb.: force 9.2% pme mesh/force 1.172 Step Time 862000 1724.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55951e+03 2.44669e+04 1.79405e+04 1.87282e+02 3.41227e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67186e+04 -2.23617e+03 -2.60138e+05 6.30939e+02 -1.44458e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53326e+04 -8.91259e+04 -5.54106e+04 2.96172e+02 1.21580e+02 Constr. rmsd 3.06392e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 862999 vol min/aver 0.304! load imb.: force 10.1% pme mesh/force 1.203 Step Time 863000 1726.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48331e+03 2.42348e+04 1.79739e+04 1.98624e+02 3.32828e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62924e+04 -2.42946e+03 -2.59647e+05 6.21639e+02 -1.44943e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53505e+04 -8.95926e+04 -5.53775e+04 2.96268e+02 -2.55316e+02 Constr. rmsd 3.11989e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 863999 vol min/aver 0.303! load imb.: force 10.4% pme mesh/force 1.142 Step Time 864000 1728.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61324e+03 2.45458e+04 1.77099e+04 1.98845e+02 3.35449e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66356e+04 -2.23318e+03 -2.60082e+05 6.09316e+02 -1.44648e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54242e+04 -8.92234e+04 -5.52034e+04 2.96662e+02 -2.12308e+02 Constr. rmsd 2.97852e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 864999 vol min/aver 0.292! load imb.: force 11.6% pme mesh/force 1.165 Step Time 865000 1730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48414e+03 2.44827e+04 1.78916e+04 1.85900e+02 3.39433e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64643e+04 -2.41417e+03 -2.59728e+05 5.88747e+02 -1.44651e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55469e+04 -8.91040e+04 -5.52669e+04 2.97319e+02 3.11884e+02 Constr. rmsd 3.06480e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 865999 vol min/aver 0.299! load imb.: force 8.4% pme mesh/force 1.129 Step Time 866000 1732.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30263e+03 2.46211e+04 1.78568e+04 1.72777e+02 3.50594e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67281e+04 -2.14695e+03 -2.60501e+05 6.45878e+02 -1.44815e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59980e+04 -8.88168e+04 -5.52768e+04 2.99733e+02 4.00239e+02 Constr. rmsd 2.98728e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 866999 vol min/aver 0.295! load imb.: force 10.1% pme mesh/force 1.120 Step Time 867000 1734.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58221e+03 2.42359e+04 1.78218e+04 1.86299e+02 3.43785e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66076e+04 -2.69420e+03 -2.59677e+05 6.15132e+02 -1.44884e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50315e+04 -8.98529e+04 -5.51929e+04 2.94560e+02 -1.00354e+02 Constr. rmsd 3.00170e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 867999 vol min/aver 0.321! load imb.: force 9.2% pme mesh/force 1.113 Step Time 868000 1736.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55090e+03 2.41429e+04 1.77675e+04 1.68282e+02 3.45800e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65310e+04 -1.87394e+03 -2.59938e+05 6.06504e+02 -1.44587e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59107e+04 -8.86762e+04 -5.52333e+04 2.99266e+02 3.51501e+01 Constr. rmsd 3.03392e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 868999 vol min/aver 0.304! load imb.: force 10.5% pme mesh/force 1.130 Step Time 869000 1738.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55111e+03 2.42447e+04 1.76623e+04 1.90820e+02 3.45228e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.68047e+04 -2.36654e+03 -2.60026e+05 5.60898e+02 -1.44925e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49794e+04 -8.99459e+04 -5.53019e+04 2.94281e+02 1.89837e+02 Constr. rmsd 2.94429e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 869999 vol min/aver 0.308! load imb.: force 8.0% pme mesh/force 1.153 Step Time 870000 1740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44118e+03 2.40903e+04 1.77294e+04 1.78328e+02 3.43014e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66563e+04 -2.48192e+03 -2.59615e+05 6.35280e+02 -1.44936e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48423e+04 -9.00938e+04 -5.53047e+04 2.93548e+02 -5.33829e+02 Constr. rmsd 3.00751e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 870999 vol min/aver 0.289! load imb.: force 10.1% pme mesh/force 1.159 Step Time 871000 1742.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54513e+03 2.43533e+04 1.78042e+04 1.47928e+02 3.31303e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65676e+04 -2.32219e+03 -2.59826e+05 6.25554e+02 -1.44792e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49966e+04 -8.97951e+04 -5.51284e+04 2.94373e+02 -7.44283e+01 Constr. rmsd 3.03087e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 871999 vol min/aver 0.309! load imb.: force 9.8% pme mesh/force 1.142 Step Time 872000 1744.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33729e+03 2.40052e+04 1.75952e+04 1.97691e+02 3.49830e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.70521e+04 -2.49516e+03 -2.60098e+05 5.93618e+02 -1.45313e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56436e+04 -8.96699e+04 -5.51017e+04 2.97836e+02 3.46263e+02 Constr. rmsd 2.95251e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 872999 vol min/aver 0.275! load imb.: force 13.2% pme mesh/force 1.133 Step Time 873000 1746.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43418e+03 2.42942e+04 1.79162e+04 1.98193e+02 3.47285e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67793e+04 -2.42417e+03 -2.60407e+05 6.26260e+02 -1.45111e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47989e+04 -9.03116e+04 -5.49802e+04 2.93315e+02 2.05450e+02 Constr. rmsd 2.95607e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 873999 vol min/aver 0.293! load imb.: force 9.2% pme mesh/force 1.143 Step Time 874000 1748.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65829e+03 2.46838e+04 1.77493e+04 1.74948e+02 3.36277e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65816e+04 -1.86803e+03 -2.60238e+05 6.09266e+02 -1.44286e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41432e+04 -9.01432e+04 -5.48761e+04 2.89806e+02 -1.34052e+02 Constr. rmsd 2.92078e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 874999 vol min/aver 0.293! load imb.: force 8.5% pme mesh/force 1.131 Step Time 875000 1750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50334e+03 2.43434e+04 1.78721e+04 1.70068e+02 3.43263e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65223e+04 -2.24656e+03 -2.60091e+05 6.08629e+02 -1.44885e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53874e+04 -8.94979e+04 -5.47527e+04 2.96465e+02 3.03176e+02 Constr. rmsd 2.99705e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 875999 vol min/aver 0.303! load imb.: force 8.2% pme mesh/force 1.144 Step Time 876000 1752.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52619e+03 2.43651e+04 1.77687e+04 1.75092e+02 3.39479e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64327e+04 -2.60048e+03 -2.59784e+05 6.20762e+02 -1.45102e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52244e+04 -8.98773e+04 -5.48285e+04 2.95593e+02 -1.09959e+02 Constr. rmsd 2.93010e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 876999 vol min/aver 0.286! load imb.: force 11.3% pme mesh/force 1.103 Step Time 877000 1754.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49730e+03 2.45975e+04 1.79140e+04 2.13600e+02 3.45442e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65503e+04 -2.57557e+03 -2.59901e+05 5.67326e+02 -1.44682e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52779e+04 -8.94039e+04 -5.47759e+04 2.95879e+02 3.97289e+02 Constr. rmsd 3.00415e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 877999 vol min/aver 0.303! load imb.: force 10.7% pme mesh/force 1.148 Step Time 878000 1756.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28350e+03 2.42784e+04 1.77257e+04 1.81917e+02 3.42006e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64512e+04 -2.64168e+03 -2.59010e+05 6.22172e+02 -1.44689e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45864e+04 -9.01026e+04 -5.49615e+04 2.92178e+02 -1.71338e+02 Constr. rmsd 2.93378e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 878999 vol min/aver 0.304! load imb.: force 12.8% pme mesh/force 1.154 Step Time 879000 1758.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52312e+03 2.45697e+04 1.78276e+04 1.54890e+02 3.50324e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66762e+04 -2.26797e+03 -2.59602e+05 6.04690e+02 -1.44010e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53485e+04 -8.86619e+04 -5.48813e+04 2.96257e+02 4.82566e+01 Constr. rmsd 3.00529e-06 DD step 879999 vol min/aver 0.294 load imb.: force 9.6% pme mesh/force 1.147 Step Time 880000 1760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51135e+03 2.43154e+04 1.77704e+04 1.87767e+02 3.44931e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67793e+04 -3.09915e+03 -2.58549e+05 6.21353e+02 -1.44013e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56260e+04 -8.83868e+04 -5.48967e+04 2.97742e+02 -1.12803e+02 Constr. rmsd 2.99181e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 880999 vol min/aver 0.286! load imb.: force 8.6% pme mesh/force 1.148 Step Time 881000 1762.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35844e+03 2.45659e+04 1.77962e+04 1.94649e+02 3.40699e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64897e+04 -1.95758e+03 -2.59324e+05 5.88367e+02 -1.43882e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54719e+04 -8.84098e+04 -5.47941e+04 2.96918e+02 4.34872e+02 Constr. rmsd 2.92828e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 881999 vol min/aver 0.287! load imb.: force 10.8% pme mesh/force 1.168 Step Time 882000 1764.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55101e+03 2.42846e+04 1.78103e+04 1.66155e+02 3.38245e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64658e+04 -2.47727e+03 -2.58896e+05 6.19789e+02 -1.44093e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51999e+04 -8.88934e+04 -5.46786e+04 2.95462e+02 -3.40249e+00 Constr. rmsd 3.07423e-06 DD step 882999 vol min/aver 0.303 load imb.: force 10.5% pme mesh/force 1.151 Step Time 883000 1766.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42023e+03 2.46751e+04 1.76846e+04 1.73482e+02 3.40834e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64527e+04 -2.13549e+03 -2.59804e+05 5.64849e+02 -1.44560e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51036e+04 -8.94567e+04 -5.46664e+04 2.94946e+02 1.39082e+02 Constr. rmsd 3.05153e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 883999 vol min/aver 0.292! load imb.: force 8.9% pme mesh/force 1.119 Step Time 884000 1768.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52487e+03 2.41160e+04 1.78966e+04 1.89947e+02 3.42302e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65058e+04 -1.86155e+03 -2.59807e+05 5.84868e+02 -1.44427e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49027e+04 -8.95248e+04 -5.47783e+04 2.93871e+02 -1.60336e+02 Constr. rmsd 3.02187e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 884999 vol min/aver 0.282! load imb.: force 9.6% pme mesh/force 1.150 Step Time 885000 1770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64603e+03 2.46127e+04 1.79435e+04 1.57097e+02 3.47007e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64434e+04 -2.42307e+03 -2.58517e+05 6.25383e+02 -1.43042e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57461e+04 -8.72962e+04 -5.47312e+04 2.98385e+02 -2.41987e+02 Constr. rmsd 2.95024e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 885999 vol min/aver 0.306! load imb.: force 9.8% pme mesh/force 1.133 Step Time 886000 1772.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.76628e+03 2.44507e+04 1.79961e+04 2.07309e+02 3.41930e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67035e+04 -2.47255e+03 -2.59040e+05 5.96302e+02 -1.43373e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52111e+04 -8.81619e+04 -5.46331e+04 2.95521e+02 -2.19686e+02 Constr. rmsd 2.96526e-06 DD step 886999 vol min/aver 0.301 load imb.: force 10.0% pme mesh/force 1.189 Step Time 887000 1774.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50431e+03 2.42426e+04 1.79087e+04 2.02527e+02 3.34029e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63725e+04 -2.24871e+03 -2.58934e+05 6.12887e+02 -1.43999e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54873e+04 -8.85116e+04 -5.44940e+04 2.97000e+02 -2.00855e+01 Constr. rmsd 3.08290e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 887999 vol min/aver 0.282! load imb.: force 8.9% pme mesh/force 1.127 Step Time 888000 1776.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62939e+03 2.47478e+04 1.78803e+04 1.77321e+02 3.35956e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66537e+04 -2.56215e+03 -2.58874e+05 6.01850e+02 -1.43386e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61341e+04 -8.72522e+04 -5.44398e+04 3.00462e+02 1.36947e+02 Constr. rmsd 3.08490e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 888999 vol min/aver 0.281! load imb.: force 10.7% pme mesh/force 1.126 Step Time 889000 1778.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47334e+03 2.43147e+04 1.81541e+04 1.74410e+02 3.45844e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65178e+04 -2.74104e+03 -2.58513e+05 6.20756e+02 -1.43541e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53624e+04 -8.81782e+04 -5.45186e+04 2.96331e+02 -3.17061e+01 Constr. rmsd 3.02311e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 889999 vol min/aver 0.281! load imb.: force 9.6% pme mesh/force 1.107 Step Time 890000 1780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53919e+03 2.43269e+04 1.78967e+04 1.85854e+02 3.32656e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65429e+04 -2.38111e+03 -2.59364e+05 6.19143e+02 -1.44308e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57541e+04 -8.85540e+04 -5.45165e+04 2.98428e+02 -4.03926e+02 Constr. rmsd 3.01108e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 890999 vol min/aver 0.279! load imb.: force 11.7% pme mesh/force 1.120 Step Time 891000 1782.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42289e+03 2.42803e+04 1.78793e+04 1.98700e+02 3.47485e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64192e+04 -2.07372e+03 -2.59867e+05 6.05971e+02 -1.44659e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50417e+04 -8.96172e+04 -5.44303e+04 2.94615e+02 1.87155e+02 Constr. rmsd 2.87229e-06 DD step 891999 vol min/aver 0.280 load imb.: force 11.2% pme mesh/force 1.161 Step Time 892000 1784.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41145e+03 2.41822e+04 1.79396e+04 1.85224e+02 3.37123e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65965e+04 -2.51115e+03 -2.59772e+05 5.96379e+02 -1.45001e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50997e+04 -8.99009e+04 -5.43699e+04 2.94925e+02 -3.29658e+02 Constr. rmsd 2.95111e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 892999 vol min/aver 0.281! load imb.: force 8.8% pme mesh/force 1.124 Step Time 893000 1786.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39361e+03 2.41313e+04 1.76813e+04 1.88489e+02 3.41813e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64785e+04 -2.15284e+03 -2.59985e+05 6.10583e+02 -1.45236e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50596e+04 -9.01765e+04 -5.43008e+04 2.94710e+02 3.58338e+02 Constr. rmsd 3.15279e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 893999 vol min/aver 0.289! load imb.: force 8.4% pme mesh/force 1.151 Step Time 894000 1788.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53611e+03 2.45222e+04 1.79202e+04 1.91458e+02 3.38304e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66133e+04 -2.33327e+03 -2.60324e+05 6.44490e+02 -1.44847e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50877e+04 -8.97591e+04 -5.42179e+04 2.94861e+02 -2.93472e+02 Constr. rmsd 3.05300e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 894999 vol min/aver 0.303! load imb.: force 11.2% pme mesh/force 1.118 Step Time 895000 1790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57841e+03 2.42550e+04 1.79232e+04 1.81598e+02 3.37218e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66598e+04 -2.86758e+03 -2.59326e+05 5.85161e+02 -1.44639e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46105e+04 -9.00282e+04 -5.41522e+04 2.92307e+02 -2.83897e+02 Constr. rmsd 2.87143e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 895999 vol min/aver 0.293! load imb.: force 9.1% pme mesh/force 1.114 Step Time 896000 1792.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55355e+03 2.45590e+04 1.79792e+04 1.75361e+02 3.45916e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65020e+04 -2.76678e+03 -2.58542e+05 6.10183e+02 -1.43470e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51149e+04 -8.83550e+04 -5.41538e+04 2.95007e+02 -5.42623e+02 Constr. rmsd 2.90126e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 896999 vol min/aver 0.293! load imb.: force 9.5% pme mesh/force 1.133 Step Time 897000 1794.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37251e+03 2.46394e+04 1.79699e+04 1.90068e+02 3.52951e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65575e+04 -1.95009e+03 -2.60157e+05 6.06867e+02 -1.44241e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56252e+04 -8.86158e+04 -5.41446e+04 2.97738e+02 2.18489e+02 Constr. rmsd 2.86676e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 897999 vol min/aver 0.299! load imb.: force 9.5% pme mesh/force 1.124 Step Time 898000 1796.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50393e+03 2.46454e+04 1.79182e+04 2.14543e+02 3.53831e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64061e+04 -2.31284e+03 -2.59118e+05 6.57761e+02 -1.43547e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51692e+04 -8.83778e+04 -5.42716e+04 2.95297e+02 2.65009e+02 Constr. rmsd 2.98073e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 898999 vol min/aver 0.283! load imb.: force 10.3% pme mesh/force 1.101 Step Time 899000 1798.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48988e+03 2.47068e+04 1.80441e+04 2.08668e+02 3.31983e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64404e+04 -1.85835e+03 -2.59506e+05 6.04200e+02 -1.43551e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52312e+04 -8.83194e+04 -5.42591e+04 2.95629e+02 -9.01302e+01 Constr. rmsd 3.15714e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 899999 vol min/aver 0.301! load imb.: force 9.2% pme mesh/force 1.114 Step Time 900000 1800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61460e+03 2.41799e+04 1.79243e+04 2.08637e+02 3.39129e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64761e+04 -2.22615e+03 -2.59229e+05 6.25893e+02 -1.44034e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54755e+04 -8.85588e+04 -5.41671e+04 2.96937e+02 5.92507e+02 Constr. rmsd 2.96130e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 900999 vol min/aver 0.294! load imb.: force 8.8% pme mesh/force 1.151 Step Time 901000 1802.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46630e+03 2.43532e+04 1.78512e+04 1.76214e+02 3.35672e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65465e+04 -2.49036e+03 -2.59572e+05 6.22718e+02 -1.44689e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47897e+04 -8.98997e+04 -5.42308e+04 2.93266e+02 -2.45117e+01 Constr. rmsd 2.94619e-06 DD step 901999 vol min/aver 0.292 load imb.: force 9.3% pme mesh/force 1.106 Step Time 902000 1804.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47794e+03 2.45927e+04 1.78694e+04 1.83814e+02 3.41748e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63875e+04 -1.83163e+03 -2.59208e+05 6.03728e+02 -1.43507e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52170e+04 -8.82898e+04 -5.41084e+04 2.95553e+02 4.23152e+02 Constr. rmsd 3.09721e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 902999 vol min/aver 0.286! load imb.: force 12.2% pme mesh/force 1.168 Step Time 903000 1806.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61464e+03 2.43439e+04 1.79971e+04 2.12358e+02 3.34410e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62003e+04 -2.22110e+03 -2.59018e+05 6.27620e+02 -1.43899e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52372e+04 -8.86618e+04 -5.41330e+04 2.95661e+02 1.49038e-01 Constr. rmsd 3.13229e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 903999 vol min/aver 0.282! load imb.: force 9.2% pme mesh/force 1.119 Step Time 904000 1808.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59723e+03 2.43865e+04 1.80118e+04 1.68689e+02 3.53647e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63475e+04 -2.11759e+03 -2.58680e+05 6.31138e+02 -1.43119e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55641e+04 -8.75546e+04 -5.40834e+04 2.97411e+02 4.26317e+02 Constr. rmsd 3.04112e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 904999 vol min/aver 0.269! load imb.: force 9.7% pme mesh/force 1.180 Step Time 905000 1810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63087e+03 2.45776e+04 1.77555e+04 1.80268e+02 3.36293e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62100e+04 -2.31202e+03 -2.58360e+05 6.06631e+02 -1.43348e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52103e+04 -8.81376e+04 -5.40860e+04 2.95517e+02 5.11338e+01 Constr. rmsd 2.89555e-06 DD step 905999 vol min/aver 0.294 load imb.: force 9.5% pme mesh/force 1.156 Step Time 906000 1812.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44026e+03 2.45664e+04 1.78891e+04 2.16421e+02 3.48181e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62869e+04 -2.05206e+03 -2.58722e+05 6.33707e+02 -1.43260e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57136e+04 -8.75464e+04 -5.40793e+04 2.98211e+02 2.43683e+02 Constr. rmsd 3.10672e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 906999 vol min/aver 0.286! load imb.: force 9.4% pme mesh/force 1.154 Step Time 907000 1814.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55253e+03 2.47003e+04 1.80865e+04 1.94517e+02 3.54088e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64006e+04 -1.80279e+03 -2.59234e+05 6.12149e+02 -1.42950e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57734e+04 -8.71764e+04 -5.40555e+04 2.98531e+02 4.30997e+02 Constr. rmsd 2.98064e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 907999 vol min/aver 0.287! load imb.: force 7.6% pme mesh/force 1.158 Step Time 908000 1816.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47199e+03 2.46086e+04 1.79756e+04 1.93811e+02 3.48065e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65392e+04 -2.14451e+03 -2.59115e+05 6.32271e+02 -1.43357e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58200e+04 -8.75369e+04 -5.39400e+04 2.98781e+02 -5.19165e+01 Constr. rmsd 3.10375e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 908999 vol min/aver 0.298! load imb.: force 8.9% pme mesh/force 1.154 Step Time 909000 1818.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51686e+03 2.45707e+04 1.79627e+04 1.89597e+02 3.53817e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63770e+04 -1.97090e+03 -2.59268e+05 6.46755e+02 -1.43438e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58575e+04 -8.75800e+04 -5.37782e+04 2.98981e+02 1.76392e+02 Constr. rmsd 3.05949e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 909999 vol min/aver 0.310! load imb.: force 9.1% pme mesh/force 1.154 Step Time 910000 1820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61817e+03 2.45014e+04 1.78132e+04 2.08763e+02 3.42314e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65549e+04 -2.33729e+03 -2.59016e+05 5.79076e+02 -1.43655e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50707e+04 -8.85841e+04 -5.36817e+04 2.94770e+02 3.42230e+02 Constr. rmsd 2.96388e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 910999 vol min/aver 0.309! load imb.: force 9.1% pme mesh/force 1.182 Step Time 911000 1822.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32842e+03 2.42577e+04 1.77669e+04 1.87603e+02 3.47430e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65128e+04 -1.45725e+03 -2.60451e+05 6.42117e+02 -1.44738e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52070e+04 -8.95313e+04 -5.38350e+04 2.95500e+02 2.71031e+02 Constr. rmsd 2.99654e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 911999 vol min/aver 0.304! load imb.: force 7.7% pme mesh/force 1.137 Step Time 912000 1824.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46861e+03 2.41137e+04 1.77851e+04 2.07450e+02 3.37576e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62272e+04 -2.32537e+03 -2.59455e+05 6.27080e+02 -1.44975e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46212e+04 -9.03542e+04 -5.38294e+04 2.92364e+02 -3.97340e+02 Constr. rmsd 2.91227e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 912999 vol min/aver 0.300! load imb.: force 8.5% pme mesh/force 1.120 Step Time 913000 1826.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53918e+03 2.44187e+04 1.76861e+04 1.62927e+02 3.37062e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63014e+04 -2.49264e+03 -2.59003e+05 6.27139e+02 -1.44389e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45313e+04 -8.98579e+04 -5.37631e+04 2.91883e+02 -5.12846e+02 Constr. rmsd 2.96627e-06 DD step 913999 vol min/aver 0.284 load imb.: force 16.4% pme mesh/force 1.075 Step Time 914000 1828.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22969e+03 2.39902e+04 1.76979e+04 1.81211e+02 3.37800e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62611e+04 -2.78079e+03 -2.58925e+05 6.63547e+02 -1.45304e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46694e+04 -9.06345e+04 -5.36361e+04 2.92622e+02 1.17090e+02 Constr. rmsd 3.01349e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 914999 vol min/aver 0.264! load imb.: force 12.2% pme mesh/force 1.126 Step Time 915000 1830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41325e+03 2.43534e+04 1.77885e+04 2.11380e+02 3.39524e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61042e+04 -1.58261e+03 -2.59944e+05 6.10387e+02 -1.44650e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50265e+04 -8.96238e+04 -5.35649e+04 2.94534e+02 4.72574e+02 Constr. rmsd 2.93718e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 915999 vol min/aver 0.273! load imb.: force 8.7% pme mesh/force 1.147 Step Time 916000 1832.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50359e+03 2.41174e+04 1.79752e+04 1.78879e+02 3.36411e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60734e+04 -2.48030e+03 -2.59400e+05 5.71439e+02 -1.45096e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52172e+04 -8.98790e+04 -5.35772e+04 2.95554e+02 6.30007e+01 Constr. rmsd 2.96126e-06 DD step 916999 vol min/aver 0.278 load imb.: force 9.5% pme mesh/force 1.135 Step Time 917000 1834.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49171e+03 2.48434e+04 1.78457e+04 1.88312e+02 3.37182e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60649e+04 -2.01967e+03 -2.58750e+05 5.90832e+02 -1.43373e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59486e+04 -8.74241e+04 -5.35701e+04 2.99469e+02 8.75865e+01 Constr. rmsd 3.11264e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 917999 vol min/aver 0.291! load imb.: force 12.6% pme mesh/force 1.117 Step Time 918000 1836.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56835e+03 2.41510e+04 1.79979e+04 1.87490e+02 3.42518e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60372e+04 -1.67822e+03 -2.59129e+05 6.01087e+02 -1.43839e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53611e+04 -8.84779e+04 -5.36568e+04 2.96325e+02 -1.12429e+02 Constr. rmsd 3.07999e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 918999 vol min/aver 0.262! load imb.: force 12.1% pme mesh/force 1.134 Step Time 919000 1838.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55960e+03 2.45824e+04 1.78061e+04 2.18124e+02 3.38742e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61940e+04 -3.17207e+03 -2.57219e+05 6.33175e+02 -1.43010e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53924e+04 -8.76177e+04 -5.36551e+04 2.96492e+02 -3.21071e+02 Constr. rmsd 3.12376e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 919999 vol min/aver 0.270! load imb.: force 9.1% pme mesh/force 1.171 Step Time 920000 1840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52623e+03 2.43704e+04 1.78134e+04 1.59147e+02 3.38298e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61607e+04 -1.80146e+03 -2.59587e+05 6.29057e+02 -1.44347e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55582e+04 -8.87883e+04 -5.36884e+04 2.97380e+02 -2.82194e+02 Constr. rmsd 2.91952e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 920999 vol min/aver 0.276! load imb.: force 9.9% pme mesh/force 1.131 Step Time 921000 1842.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43317e+03 2.48014e+04 1.79198e+04 2.08701e+02 3.36607e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59298e+04 -1.73968e+03 -2.58923e+05 6.30475e+02 -1.43373e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59392e+04 -8.74340e+04 -5.35791e+04 2.99419e+02 -2.05654e+01 Constr. rmsd 2.98377e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 921999 vol min/aver 0.280! load imb.: force 9.4% pme mesh/force 1.128 Step Time 922000 1844.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58539e+03 2.42673e+04 1.79108e+04 1.62174e+02 3.45744e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59899e+04 -2.54270e+03 -2.57580e+05 6.09289e+02 -1.43140e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54480e+04 -8.76924e+04 -5.37180e+04 2.96790e+02 -4.27825e+01 Constr. rmsd 3.06569e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 922999 vol min/aver 0.301! load imb.: force 10.6% pme mesh/force 1.084 Step Time 923000 1846.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46924e+03 2.45612e+04 1.79463e+04 1.51014e+02 3.38063e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61960e+04 -2.36066e+03 -2.58276e+05 6.17420e+02 -1.43315e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54911e+04 -8.78242e+04 -5.35022e+04 2.97020e+02 -1.13901e+02 Constr. rmsd 3.07414e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 923999 vol min/aver 0.295! load imb.: force 22.7% pme mesh/force 1.041 Step Time 924000 1848.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23371e+03 2.41187e+04 1.79081e+04 1.76075e+02 3.48396e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60924e+04 -2.15470e+03 -2.58873e+05 6.06558e+02 -1.44408e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52286e+04 -8.91794e+04 -5.34466e+04 2.95615e+02 4.43525e+02 Constr. rmsd 2.94764e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 924999 vol min/aver 0.295! load imb.: force 9.5% pme mesh/force 1.090 Step Time 925000 1850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45650e+03 2.43054e+04 1.76916e+04 1.69021e+02 3.40162e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61793e+04 -1.91077e+03 -2.59543e+05 5.89508e+02 -1.44661e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52330e+04 -8.94280e+04 -5.33504e+04 2.95639e+02 1.01716e+02 Constr. rmsd 3.02494e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 925999 vol min/aver 0.307! load imb.: force 10.0% pme mesh/force 1.154 Step Time 926000 1852.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.75202e+03 2.45607e+04 1.79799e+04 2.11097e+02 3.43694e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59501e+04 -2.14870e+03 -2.58755e+05 6.66062e+02 -1.43347e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52224e+04 -8.81247e+04 -5.32893e+04 2.95582e+02 -9.55835e+01 Constr. rmsd 2.98450e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 926999 vol min/aver 0.298! load imb.: force 10.8% pme mesh/force 1.099 Step Time 927000 1854.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53911e+03 2.45100e+04 1.78507e+04 2.52259e+02 3.41482e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60765e+04 -1.92286e+03 -2.58634e+05 6.12444e+02 -1.43301e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51713e+04 -8.81297e+04 -5.32321e+04 2.95308e+02 1.19432e+02 Constr. rmsd 2.94753e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 927999 vol min/aver 0.276! load imb.: force 11.1% pme mesh/force 1.118 Step Time 928000 1856.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52464e+03 2.43689e+04 1.78026e+04 1.97410e+02 3.40251e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61057e+04 -2.53664e+03 -2.57910e+05 6.57884e+02 -1.43387e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59350e+04 -8.74518e+04 -5.31968e+04 2.99397e+02 -2.56483e+02 Constr. rmsd 3.14835e-06 DD step 928999 vol min/aver 0.269 load imb.: force 11.1% pme mesh/force 1.130 Step Time 929000 1858.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52641e+03 2.43962e+04 1.78726e+04 2.09673e+02 3.39860e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60880e+04 -2.06142e+03 -2.57979e+05 6.02881e+02 -1.42946e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60699e+04 -8.68765e+04 -5.30817e+04 3.00118e+02 -6.69393e+01 Constr. rmsd 3.09656e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 929999 vol min/aver 0.274! load imb.: force 10.1% pme mesh/force 1.121 Step Time 930000 1860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53284e+03 2.44763e+04 1.79426e+04 1.96899e+02 3.47708e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63579e+04 -2.86041e+03 -2.57920e+05 6.18430e+02 -1.43179e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57285e+04 -8.74502e+04 -5.30173e+04 2.98291e+02 4.76085e+02 Constr. rmsd 3.03027e-06 DD step 930999 vol min/aver 0.283 load imb.: force 10.0% pme mesh/force 1.155 Step Time 931000 1862.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52352e+03 2.46608e+04 1.79481e+04 1.96890e+02 3.35500e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63719e+04 -2.12734e+03 -2.59288e+05 6.23136e+02 -1.43737e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61330e+04 -8.76036e+04 -5.28572e+04 3.00456e+02 1.29288e+02 Constr. rmsd 2.99586e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 931999 vol min/aver 0.291! load imb.: force 9.2% pme mesh/force 1.086 Step Time 932000 1864.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46480e+03 2.47891e+04 1.78306e+04 1.72500e+02 3.50562e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62905e+04 -2.86806e+03 -2.58375e+05 6.14436e+02 -1.43575e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58125e+04 -8.77627e+04 -5.28299e+04 2.98741e+02 -3.58613e+01 Constr. rmsd 3.00675e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 932999 vol min/aver 0.289! load imb.: force 9.8% pme mesh/force 1.127 Step Time 933000 1866.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42318e+03 2.43767e+04 1.79963e+04 2.06791e+02 3.43313e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64692e+04 -2.50447e+03 -2.58998e+05 6.11092e+02 -1.43986e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56670e+04 -8.83193e+04 -5.27953e+04 2.97962e+02 2.02750e+02 Constr. rmsd 3.19167e-06 DD step 933999 vol min/aver 0.292 load imb.: force 8.8% pme mesh/force 1.095 Step Time 934000 1868.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68094e+03 2.45585e+04 1.80328e+04 2.03962e+02 3.38853e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63707e+04 -2.17124e+03 -2.59439e+05 6.23951e+02 -1.43751e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50736e+04 -8.86769e+04 -5.26931e+04 2.94786e+02 -2.48808e+02 Constr. rmsd 2.96603e-06 DD step 934999 vol min/aver 0.279 load imb.: force 11.3% pme mesh/force 1.124 Step Time 935000 1870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56156e+03 2.43981e+04 1.77297e+04 1.72094e+02 3.37737e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62701e+04 -2.36061e+03 -2.59177e+05 6.45289e+02 -1.44384e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53118e+04 -8.90721e+04 -5.26413e+04 2.96060e+02 1.95492e+02 Constr. rmsd 3.10342e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 935999 vol min/aver 0.269! load imb.: force 10.7% pme mesh/force 1.127 Step Time 936000 1872.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37314e+03 2.41912e+04 1.79122e+04 2.40594e+02 3.50523e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64414e+04 -2.10941e+03 -2.59632e+05 6.10487e+02 -1.44467e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45693e+04 -8.98976e+04 -5.24852e+04 2.92086e+02 4.64449e+02 Constr. rmsd 2.91476e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 936999 vol min/aver 0.271! load imb.: force 10.6% pme mesh/force 1.129 Step Time 937000 1874.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54269e+03 2.42980e+04 1.79979e+04 1.90208e+02 3.43821e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62993e+04 -2.27928e+03 -2.59717e+05 6.12753e+02 -1.44617e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61139e+04 -8.85033e+04 -5.24609e+04 3.00354e+02 1.48192e+02 Constr. rmsd 2.99070e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 937999 vol min/aver 0.283! load imb.: force 25.3% pme mesh/force 1.042 Step Time 938000 1876.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50530e+03 2.41415e+04 1.78005e+04 2.01241e+02 3.38178e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62824e+04 -2.02688e+03 -2.59659e+05 6.16509e+02 -1.44757e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47636e+04 -8.99934e+04 -5.25417e+04 2.93126e+02 4.60201e+02 Constr. rmsd 2.95504e-06 DD step 938999 vol min/aver 0.256 load imb.: force 11.1% pme mesh/force 1.105 Step Time 939000 1878.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55662e+03 2.44311e+04 1.77662e+04 1.73377e+02 3.38453e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65999e+04 -2.22350e+03 -2.60250e+05 6.68224e+02 -1.44893e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51366e+04 -8.97566e+04 -5.24669e+04 2.95123e+02 -3.64818e+02 Constr. rmsd 3.05930e-06 DD step 939999 vol min/aver 0.272 load imb.: force 9.7% pme mesh/force 1.109 Step Time 940000 1880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55906e+03 2.41680e+04 1.78492e+04 1.58574e+02 3.37760e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66692e+04 -2.87948e+03 -2.59575e+05 6.76536e+02 -1.44996e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58257e+04 -8.91705e+04 -5.24420e+04 2.98811e+02 4.02749e+02 Constr. rmsd 2.95432e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 940999 vol min/aver 0.285! load imb.: force 7.9% pme mesh/force 1.101 Step Time 941000 1882.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37453e+03 2.46365e+04 1.78960e+04 2.11882e+02 3.43624e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64124e+04 -1.83561e+03 -2.60301e+05 6.08276e+02 -1.44560e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56101e+04 -8.89504e+04 -5.23528e+04 2.97657e+02 2.42238e+02 Constr. rmsd 2.88171e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 941999 vol min/aver 0.295! load imb.: force 8.0% pme mesh/force 1.152 Step Time 942000 1884.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38916e+03 2.45335e+04 1.78991e+04 1.81013e+02 3.42473e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66841e+04 -2.84110e+03 -2.59260e+05 6.35102e+02 -1.44355e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53115e+04 -8.90430e+04 -5.22991e+04 2.96059e+02 2.22609e+01 Constr. rmsd 2.94937e-06 DD step 942999 vol min/aver 0.280 load imb.: force 14.2% pme mesh/force 1.098 Step Time 943000 1886.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50611e+03 2.46045e+04 1.77986e+04 1.96593e+02 3.39310e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64718e+04 -1.48271e+03 -2.60469e+05 5.80722e+02 -1.44400e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50804e+04 -8.93196e+04 -5.23799e+04 2.94822e+02 2.54216e+02 Constr. rmsd 2.89943e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 943999 vol min/aver 0.293! load imb.: force 7.4% pme mesh/force 1.128 Step Time 944000 1888.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56961e+03 2.46850e+04 1.79342e+04 1.69402e+02 3.51642e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66641e+04 -2.42962e+03 -2.59713e+05 6.05905e+02 -1.43998e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51877e+04 -8.88106e+04 -5.24173e+04 2.95396e+02 3.17599e+02 Constr. rmsd 2.89079e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 944999 vol min/aver 0.269! load imb.: force 11.1% pme mesh/force 1.127 Step Time 945000 1890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57245e+03 2.47992e+04 1.78712e+04 2.01896e+02 3.37080e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62921e+04 -3.24549e+03 -2.58103e+05 6.77768e+02 -1.43563e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50862e+04 -8.84767e+04 -5.24134e+04 2.94853e+02 -1.38921e+02 Constr. rmsd 2.94101e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 945999 vol min/aver 0.279! load imb.: force 13.4% pme mesh/force 1.097 Step Time 946000 1892.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37965e+03 2.43782e+04 1.79206e+04 1.65057e+02 3.43598e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66713e+04 -2.60184e+03 -2.58703e+05 6.43013e+02 -1.43711e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55641e+04 -8.81464e+04 -5.24777e+04 2.97411e+02 -3.10842e+02 Constr. rmsd 3.17662e-06 DD step 946999 vol min/aver 0.291 load imb.: force 11.9% pme mesh/force 1.160 Step Time 947000 1894.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51983e+03 2.44670e+04 1.78832e+04 1.67757e+02 3.33755e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63497e+04 -1.87263e+03 -2.59245e+05 6.29592e+02 -1.43763e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60526e+04 -8.77100e+04 -5.25281e+04 3.00026e+02 2.10979e+02 Constr. rmsd 3.15815e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 947999 vol min/aver 0.265! load imb.: force 8.8% pme mesh/force 1.139 Step Time 948000 1896.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47159e+03 2.42517e+04 1.77385e+04 1.71910e+02 3.34663e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66114e+04 -2.17628e+03 -2.59761e+05 6.51191e+02 -1.44694e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49442e+04 -8.97500e+04 -5.23697e+04 2.94093e+02 -5.49275e+01 Constr. rmsd 3.05895e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 948999 vol min/aver 0.272! load imb.: force 11.6% pme mesh/force 1.156 Step Time 949000 1898.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55250e+03 2.45197e+04 1.77939e+04 1.91379e+02 3.45530e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65203e+04 -2.70255e+03 -2.59430e+05 6.15382e+02 -1.44484e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55110e+04 -8.89733e+04 -5.22399e+04 2.97127e+02 3.23915e+01 Constr. rmsd 2.94228e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 949999 vol min/aver 0.295! load imb.: force 10.4% pme mesh/force 1.128 Step Time 950000 1900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62470e+03 2.45421e+04 1.78398e+04 1.97197e+02 3.45182e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65827e+04 -1.93920e+03 -2.59916e+05 6.01719e+02 -1.44015e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54124e+04 -8.86030e+04 -5.21656e+04 2.96599e+02 3.74265e+02 Constr. rmsd 2.96206e-06 DD step 950999 vol min/aver 0.278 load imb.: force 9.4% pme mesh/force 1.118 Step Time 951000 1902.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36687e+03 2.44877e+04 1.76744e+04 2.03845e+02 3.44851e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64964e+04 -2.36059e+03 -2.60190e+05 6.35327e+02 -1.45238e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51125e+04 -9.01254e+04 -5.21251e+04 2.94994e+02 -7.44527e-02 Constr. rmsd 3.07640e-06 DD step 951999 vol min/aver 0.281 load imb.: force 10.1% pme mesh/force 1.109 Step Time 952000 1904.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51123e+03 2.39878e+04 1.78840e+04 1.78356e+02 3.32608e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63426e+04 -2.29435e+03 -2.60024e+05 5.88596e+02 -1.45500e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43512e+04 -9.11490e+04 -5.20456e+04 2.90919e+02 -2.39311e+02 Constr. rmsd 2.94349e-06 DD step 952999 vol min/aver 0.289 load imb.: force 12.3% pme mesh/force 1.068 Step Time 953000 1906.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42309e+03 2.45305e+04 1.78101e+04 1.70163e+02 3.45376e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62800e+04 -2.93219e+03 -2.58761e+05 6.05828e+02 -1.44420e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52104e+04 -8.92093e+04 -5.21012e+04 2.95518e+02 5.16391e+01 Constr. rmsd 2.93885e-06 DD step 953999 vol min/aver 0.307 load imb.: force 9.4% pme mesh/force 1.132 Step Time 954000 1908.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50001e+03 2.45040e+04 1.78216e+04 1.99173e+02 3.46656e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62736e+04 -2.24494e+03 -2.59565e+05 6.09440e+02 -1.44436e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54302e+04 -8.90058e+04 -5.21651e+04 2.96694e+02 1.48626e+02 Constr. rmsd 2.98546e-06 DD step 954999 vol min/aver 0.287 load imb.: force 12.7% pme mesh/force 1.107 Step Time 955000 1910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52546e+03 2.38446e+04 1.79069e+04 2.08831e+02 3.35916e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62609e+04 -2.86422e+03 -2.59053e+05 6.35088e+02 -1.45177e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52660e+04 -8.99107e+04 -5.22167e+04 2.95815e+02 -7.17508e+02 Constr. rmsd 3.11491e-06 DD step 955999 vol min/aver 0.302 load imb.: force 10.0% pme mesh/force 1.182 Step Time 956000 1912.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27543e+03 2.45776e+04 1.78110e+04 2.21909e+02 3.32894e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63341e+04 -2.04605e+03 -2.59574e+05 6.13377e+02 -1.44458e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45282e+04 -8.99299e+04 -5.20566e+04 2.91866e+02 9.24930e+01 Constr. rmsd 2.91825e-06 DD step 956999 vol min/aver 0.322 load imb.: force 14.7% pme mesh/force 1.115 Step Time 957000 1914.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47051e+03 2.48139e+04 1.79094e+04 1.68073e+02 3.38312e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62876e+04 -2.87136e+03 -2.58554e+05 6.54863e+02 -1.43738e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51378e+04 -8.86005e+04 -5.19356e+04 2.95129e+02 1.05024e+02 Constr. rmsd 3.03636e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 957999 vol min/aver 0.304! load imb.: force 10.3% pme mesh/force 1.136 Step Time 958000 1916.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34176e+03 2.44396e+04 1.77675e+04 1.87733e+02 3.34583e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63921e+04 -3.48235e+03 -2.58359e+05 6.17520e+02 -1.44749e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43930e+04 -9.03565e+04 -5.20182e+04 2.91143e+02 -2.47707e+02 Constr. rmsd 2.96705e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 958999 vol min/aver 0.290! load imb.: force 11.6% pme mesh/force 1.119 Step Time 959000 1918.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48317e+03 2.41666e+04 1.77230e+04 2.12217e+02 3.46682e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64354e+04 -2.00107e+03 -2.59652e+05 5.87196e+02 -1.44578e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48953e+04 -8.96828e+04 -5.20392e+04 2.93831e+02 1.45321e+01 Constr. rmsd 2.99788e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 959999 vol min/aver 0.257! load imb.: force 10.1% pme mesh/force 1.128 Step Time 960000 1920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67480e+03 2.43456e+04 1.77940e+04 2.00069e+02 3.34300e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63912e+04 -2.48773e+03 -2.59188e+05 6.29898e+02 -1.44297e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47606e+04 -8.95364e+04 -5.18163e+04 2.93110e+02 -2.82468e+02 Constr. rmsd 2.92142e-06 DD step 960999 vol min/aver 0.252 load imb.: force 11.6% pme mesh/force 1.127 Step Time 961000 1922.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54767e+03 2.41339e+04 1.78901e+04 1.97586e+02 3.50031e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62478e+04 -2.96733e+03 -2.59402e+05 6.67648e+02 -1.45185e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44442e+04 -9.07406e+04 -5.17075e+04 2.91417e+02 8.61012e+00 Constr. rmsd 2.81039e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 961999 vol min/aver 0.259! load imb.: force 11.5% pme mesh/force 1.111 Step Time 962000 1924.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40730e+03 2.44003e+04 1.76978e+04 2.14208e+02 3.42407e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61310e+04 -2.21279e+03 -2.60010e+05 6.24351e+02 -1.45324e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44878e+04 -9.08358e+04 -5.17697e+04 2.91650e+02 -2.00439e+01 Constr. rmsd 2.90350e-06 DD step 962999 vol min/aver 0.248 load imb.: force 11.4% pme mesh/force 1.075 Step Time 963000 1926.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40285e+03 2.46891e+04 1.79362e+04 1.91569e+02 3.24716e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61445e+04 -2.15182e+03 -2.59844e+05 5.97513e+02 -1.44786e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47640e+04 -9.00225e+04 -5.16995e+04 2.93128e+02 -2.37401e+02 Constr. rmsd 3.05375e-06 DD step 963999 vol min/aver 0.243 load imb.: force 10.9% pme mesh/force 1.110 Step Time 964000 1928.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52757e+03 2.44757e+04 1.80656e+04 1.97646e+02 3.48983e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63852e+04 -2.38110e+03 -2.59353e+05 6.05975e+02 -1.43987e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50354e+04 -8.89513e+04 -5.16138e+04 2.94581e+02 2.66218e+02 Constr. rmsd 3.01165e-06 DD step 964999 vol min/aver 0.268 load imb.: force 9.2% pme mesh/force 1.194 Step Time 965000 1930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50574e+03 2.42748e+04 1.77815e+04 1.68643e+02 3.36678e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61589e+04 -2.09645e+03 -2.59838e+05 5.97781e+02 -1.45081e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53344e+04 -8.97463e+04 -5.17080e+04 2.96181e+02 4.65131e+02 Constr. rmsd 2.90809e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 965999 vol min/aver 0.253! load imb.: force 9.6% pme mesh/force 1.142 Step Time 966000 1932.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45903e+03 2.41003e+04 1.78620e+04 1.72712e+02 3.36312e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62487e+04 -2.40328e+03 -2.59431e+05 6.23882e+02 -1.45004e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50289e+04 -8.99756e+04 -5.17512e+04 2.94546e+02 -4.44412e+02 Constr. rmsd 3.04631e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 966999 vol min/aver 0.269! load imb.: force 9.3% pme mesh/force 1.208 Step Time 967000 1934.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41543e+03 2.44557e+04 1.79346e+04 1.51707e+02 3.44571e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60450e+04 -1.97844e+03 -2.59278e+05 6.02140e+02 -1.44206e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54673e+04 -8.87387e+04 -5.17279e+04 2.96893e+02 1.92382e+02 Constr. rmsd 3.01155e-06 DD step 967999 vol min/aver 0.280 load imb.: force 9.3% pme mesh/force 1.112 Step Time 968000 1936.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51735e+03 2.41918e+04 1.78426e+04 1.77485e+02 3.43705e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62069e+04 -1.85470e+03 -2.59724e+05 6.02512e+02 -1.44603e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56559e+04 -8.89473e+04 -5.16032e+04 2.97902e+02 5.31061e+01 Constr. rmsd 2.94420e-06 DD load balancing is limited by minimum cell size in dimension X DD step 968999 vol min/aver 0.271! load imb.: force 12.7% pme mesh/force 1.195 Step Time 969000 1938.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65300e+03 2.46482e+04 1.78279e+04 1.91153e+02 3.40300e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62807e+04 -2.17817e+03 -2.59289e+05 6.00223e+02 -1.43863e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58531e+04 -8.80098e+04 -5.15683e+04 2.98958e+02 -3.26434e+02 Constr. rmsd 2.99065e-06 DD load balancing is limited by minimum cell size in dimension X DD step 969999 vol min/aver 0.278! load imb.: force 9.7% pme mesh/force 1.138 Step Time 970000 1940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64386e+03 2.46229e+04 1.80826e+04 1.71548e+02 3.37484e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63210e+04 -2.34129e+03 -2.58679e+05 6.22398e+02 -1.43182e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51028e+04 -8.80788e+04 -5.15520e+04 2.94942e+02 -1.51597e+02 Constr. rmsd 2.89481e-06 DD step 970999 vol min/aver 0.266 load imb.: force 10.1% pme mesh/force 1.269 Step Time 971000 1942.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50757e+03 2.38852e+04 1.80543e+04 1.87490e+02 3.52042e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64908e+04 -2.75323e+03 -2.58749e+05 6.28365e+02 -1.44228e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59207e+04 -8.83077e+04 -5.13846e+04 2.99320e+02 -3.85620e+02 Constr. rmsd 3.02199e-06 DD step 971999 vol min/aver 0.258 load imb.: force 8.4% pme mesh/force 1.123 Step Time 972000 1944.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69208e+03 2.43062e+04 1.78123e+04 1.99878e+02 3.57605e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64725e+04 -2.40338e+03 -2.59118e+05 5.99046e+02 -1.43863e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56584e+04 -8.82045e+04 -5.14690e+04 2.97916e+02 3.87292e+01 Constr. rmsd 2.86533e-06 DD step 972999 vol min/aver 0.266 load imb.: force 8.9% pme mesh/force 1.233 Step Time 973000 1946.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65675e+03 2.42692e+04 1.79071e+04 2.26043e+02 3.47614e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64561e+04 -2.06620e+03 -2.59531e+05 6.27719e+02 -1.43978e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53161e+04 -8.86617e+04 -5.14027e+04 2.96084e+02 2.23111e+02 Constr. rmsd 2.93169e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 973999 vol min/aver 0.283! load imb.: force 10.7% pme mesh/force 1.157 Step Time 974000 1948.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41999e+03 2.44802e+04 1.79243e+04 2.12626e+02 3.54348e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62157e+04 -2.08604e+03 -2.58829e+05 5.82529e+02 -1.43536e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50106e+04 -8.85258e+04 -5.14662e+04 2.94448e+02 3.93920e+02 Constr. rmsd 2.93470e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 974999 vol min/aver 0.296! load imb.: force 8.4% pme mesh/force 1.253 Step Time 975000 1950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51438e+03 2.38920e+04 1.78930e+04 1.83928e+02 3.41477e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63129e+04 -2.32494e+03 -2.59222e+05 6.27529e+02 -1.44708e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49259e+04 -8.97826e+04 -5.15266e+04 2.93995e+02 -1.61377e+02 Constr. rmsd 2.97136e-06 DD load balancing is limited by minimum cell size in dimension X Y DD step 975999 vol min/aver 0.264! load imb.: force 16.4% pme mesh/force 1.089 Step Time 976000 1952.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52160e+03 2.40213e+04 1.78411e+04 2.00408e+02 3.37453e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63033e+04 -2.26697e+03 -2.59300e+05 6.05525e+02 -1.44699e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56887e+04 -8.90100e+04 -5.14641e+04 2.98078e+02 -2.91117e+02 Constr. rmsd 2.96979e-06 DD step 976999 vol min/aver 0.289 load imb.: force 9.7% pme mesh/force 1.186 Step Time 977000 1954.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50017e+03 2.43298e+04 1.79384e+04 1.79089e+02 3.41476e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62075e+04 -2.21568e+03 -2.58507e+05 6.28058e+02 -1.43525e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58257e+04 -8.76990e+04 -5.14735e+04 2.98811e+02 8.80198e+01 Constr. rmsd 3.07797e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 977999 vol min/aver 0.296! load imb.: force 14.2% pme mesh/force 1.143 Step Time 978000 1956.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40043e+03 2.46137e+04 1.80493e+04 1.55132e+02 3.48789e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62344e+04 -2.23191e+03 -2.58336e+05 6.13689e+02 -1.43014e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54735e+04 -8.75402e+04 -5.11782e+04 2.96926e+02 4.49570e+02 Constr. rmsd 3.07796e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 978999 vol min/aver 0.283! load imb.: force 7.0% pme mesh/force 1.193 Step Time 979000 1958.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37567e+03 2.42877e+04 1.78748e+04 2.00169e+02 3.44364e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63320e+04 -2.13169e+03 -2.58979e+05 6.39073e+02 -1.43957e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60323e+04 -8.79249e+04 -5.13001e+04 2.99917e+02 3.22628e+02 Constr. rmsd 2.92465e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 979999 vol min/aver 0.281! load imb.: force 9.9% pme mesh/force 1.105 Step Time 980000 1960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72759e+03 2.44107e+04 1.79890e+04 1.51712e+02 3.36472e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64560e+04 -2.67406e+03 -2.58927e+05 6.15689e+02 -1.43886e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58398e+04 -8.80458e+04 -5.12328e+04 2.98887e+02 -2.95141e+02 Constr. rmsd 3.04858e-06 DD step 980999 vol min/aver 0.254 load imb.: force 9.9% pme mesh/force 1.148 Step Time 981000 1962.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42715e+03 2.40494e+04 1.79120e+04 1.52538e+02 3.51233e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63297e+04 -3.05896e+03 -2.58261e+05 6.48056e+02 -1.44289e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52776e+04 -8.90114e+04 -5.12512e+04 2.95878e+02 -3.51206e+02 Constr. rmsd 2.95914e-06 DD step 981999 vol min/aver 0.282 load imb.: force 10.0% pme mesh/force 1.107 Step Time 982000 1964.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68223e+03 2.38818e+04 1.78167e+04 1.72384e+02 3.50613e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65994e+04 -2.33657e+03 -2.59988e+05 6.03974e+02 -1.45062e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46110e+04 -9.04513e+04 -5.10674e+04 2.92310e+02 -1.83035e+02 Constr. rmsd 2.95063e-06 DD step 982999 vol min/aver 0.282 load imb.: force 10.4% pme mesh/force 1.138 Step Time 983000 1966.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46100e+03 2.40987e+04 1.78709e+04 1.54192e+02 3.36279e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63120e+04 -2.66341e+03 -2.59438e+05 6.28552e+02 -1.45213e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55603e+04 -8.96529e+04 -5.09232e+04 2.97391e+02 -4.51427e+02 Constr. rmsd 2.95856e-06 DD step 983999 vol min/aver 0.289 load imb.: force 10.9% pme mesh/force 1.127 Step Time 984000 1968.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37606e+03 2.43339e+04 1.78755e+04 1.70925e+02 3.45341e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62863e+04 -1.99644e+03 -2.60245e+05 6.12287e+02 -1.45133e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51105e+04 -9.00226e+04 -5.08192e+04 2.94983e+02 4.77870e+02 Constr. rmsd 3.01388e-06 DD step 984999 vol min/aver 0.294 load imb.: force 9.0% pme mesh/force 1.134 Step Time 985000 1970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38448e+03 2.40827e+04 1.78259e+04 1.70434e+02 3.43209e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63136e+04 -2.46095e+03 -2.59917e+05 5.93872e+02 -1.45575e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48585e+04 -9.07167e+04 -5.08279e+04 2.93634e+02 7.47616e+01 Constr. rmsd 2.88357e-06 DD step 985999 vol min/aver 0.283 load imb.: force 9.2% pme mesh/force 1.138 Step Time 986000 1972.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37514e+03 2.42076e+04 1.77839e+04 1.64856e+02 3.43609e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63634e+04 -2.52739e+03 -2.59304e+05 6.24914e+02 -1.44876e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49512e+04 -8.99246e+04 -5.07217e+04 2.94131e+02 -1.79341e+02 Constr. rmsd 2.97039e-06 DD step 986999 vol min/aver 0.287 load imb.: force 10.0% pme mesh/force 1.142 Step Time 987000 1974.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39138e+03 2.45614e+04 1.77537e+04 1.93992e+02 3.49314e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63805e+04 -2.15637e+03 -2.60357e+05 5.97884e+02 -1.45141e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49985e+04 -9.01427e+04 -5.06525e+04 2.94383e+02 1.62119e+02 Constr. rmsd 2.97787e-06 DD step 987999 vol min/aver 0.285 load imb.: force 11.7% pme mesh/force 1.114 Step Time 988000 1976.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53931e+03 2.42936e+04 1.79977e+04 1.88398e+02 3.42721e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63189e+04 -2.42528e+03 -2.59563e+05 6.21364e+02 -1.44602e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49564e+04 -8.96454e+04 -5.07305e+04 2.94158e+02 1.30470e+02 Constr. rmsd 2.96288e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 988999 vol min/aver 0.293! load imb.: force 10.7% pme mesh/force 1.177 Step Time 989000 1978.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52363e+03 2.39625e+04 1.76817e+04 1.69664e+02 3.39038e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65414e+04 -2.18620e+03 -2.60171e+05 5.85817e+02 -1.45502e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44458e+04 -9.10566e+04 -5.07925e+04 2.91425e+02 -3.39623e+02 Constr. rmsd 3.05871e-06 DD step 989999 vol min/aver 0.303 load imb.: force 9.9% pme mesh/force 1.131 Step Time 990000 1980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46412e+03 2.41951e+04 1.79169e+04 1.89995e+02 3.37480e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64818e+04 -2.09641e+03 -2.60182e+05 6.24771e+02 -1.45031e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54929e+04 -8.95381e+04 -5.06809e+04 2.97030e+02 1.08482e+02 Constr. rmsd 2.97448e-06 DD step 990999 vol min/aver 0.299 load imb.: force 9.4% pme mesh/force 1.143 Step Time 991000 1982.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56684e+03 2.45212e+04 1.79831e+04 1.76718e+02 3.47947e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66480e+04 -2.03945e+03 -2.59471e+05 6.32239e+02 -1.43503e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51111e+04 -8.83920e+04 -5.09197e+04 2.94986e+02 -1.82288e+02 Constr. rmsd 3.10328e-06 DD step 991999 vol min/aver 0.289 load imb.: force 7.8% pme mesh/force 1.216 Step Time 992000 1984.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56890e+03 2.48673e+04 1.77770e+04 2.04289e+02 3.44982e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65684e+04 -2.78172e+03 -2.58349e+05 6.71140e+02 -1.43024e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63027e+04 -8.67216e+04 -5.08610e+04 3.01364e+02 -1.34923e+02 Constr. rmsd 3.10579e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 992999 vol min/aver 0.309! load imb.: force 8.4% pme mesh/force 1.157 Step Time 993000 1986.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48656e+03 2.45066e+04 1.78072e+04 1.73867e+02 3.39113e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62094e+04 -2.32283e+03 -2.58616e+05 6.27709e+02 -1.43736e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57864e+04 -8.79500e+04 -5.07975e+04 2.98601e+02 -5.89156e+02 Constr. rmsd 3.08682e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 993999 vol min/aver 0.301! load imb.: force 9.1% pme mesh/force 1.146 Step Time 994000 1988.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43514e+03 2.44630e+04 1.77470e+04 1.80704e+02 3.32906e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64074e+04 -1.82389e+03 -2.59270e+05 6.02424e+02 -1.43929e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60353e+04 -8.78935e+04 -5.08560e+04 2.99933e+02 4.28033e+01 Constr. rmsd 2.99085e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 994999 vol min/aver 0.285! load imb.: force 11.1% pme mesh/force 1.156 Step Time 995000 1990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64175e+03 2.40104e+04 1.79595e+04 1.74773e+02 3.42877e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66072e+04 -2.24793e+03 -2.59215e+05 6.58683e+02 -1.43982e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50679e+04 -8.89141e+04 -5.08249e+04 2.94755e+02 1.47050e+02 Constr. rmsd 2.92111e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 995999 vol min/aver 0.297! load imb.: force 9.2% pme mesh/force 1.157 Step Time 996000 1992.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59553e+03 2.43242e+04 1.78560e+04 1.75325e+02 3.36849e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64418e+04 -2.23014e+03 -2.59407e+05 6.24578e+02 -1.44251e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50193e+04 -8.92318e+04 -5.05910e+04 2.94495e+02 1.12137e+01 Constr. rmsd 2.96381e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 996999 vol min/aver 0.279! load imb.: force 11.1% pme mesh/force 1.135 Step Time 997000 1994.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45718e+03 2.42207e+04 1.78434e+04 1.78864e+02 3.34172e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66301e+04 -1.83702e+03 -2.59963e+05 5.95259e+02 -1.44533e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54688e+04 -8.90643e+04 -5.05356e+04 2.96901e+02 6.74330e+01 Constr. rmsd 3.02848e-06 DD step 997999 vol min/aver 0.296 load imb.: force 10.4% pme mesh/force 1.145 Step Time 998000 1996.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41367e+03 2.42955e+04 1.80298e+04 1.87714e+02 3.58055e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65545e+04 -2.12387e+03 -2.59622e+05 5.97949e+02 -1.44086e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57869e+04 -8.82994e+04 -5.04168e+04 2.98603e+02 3.81155e+02 Constr. rmsd 3.03557e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 998999 vol min/aver 0.285! load imb.: force 8.4% pme mesh/force 1.170 Step Time 999000 1998.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67671e+03 2.39286e+04 1.77870e+04 1.93104e+02 3.38339e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66669e+04 -2.79285e+03 -2.59262e+05 5.88460e+02 -1.44831e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56013e+04 -8.92296e+04 -5.04138e+04 2.97610e+02 -4.48658e+02 Constr. rmsd 2.93977e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 999999 vol min/aver 0.291! load imb.: force 10.0% pme mesh/force 1.140 Step Time 1000000 2000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39092e+03 2.42330e+04 1.77035e+04 1.69112e+02 3.51675e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66749e+04 -2.87835e+03 -2.58912e+05 6.23645e+02 -1.44478e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49514e+04 -8.95268e+04 -5.03403e+04 2.94131e+02 5.48524e+01 Constr. rmsd 3.09065e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1000999 vol min/aver 0.285! load imb.: force 8.8% pme mesh/force 1.137 Step Time 1001000 2002.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52205e+03 2.35841e+04 1.78615e+04 1.81384e+02 3.36609e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65253e+04 -2.04152e+03 -2.60204e+05 5.96940e+02 -1.45608e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52379e+04 -9.03700e+04 -5.02681e+04 2.95665e+02 -5.20752e+00 Constr. rmsd 3.07659e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1001999 vol min/aver 0.287! load imb.: force 8.3% pme mesh/force 1.150 Step Time 1002000 2004.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62040e+03 2.41152e+04 1.78736e+04 1.88432e+02 3.44245e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65811e+04 -1.83259e+03 -2.60011e+05 6.09479e+02 -1.44413e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53391e+04 -8.90736e+04 -5.03293e+04 2.96207e+02 -2.43808e+02 Constr. rmsd 3.00491e-06 DD step 1002999 vol min/aver 0.284 load imb.: force 10.5% pme mesh/force 1.069 Step Time 1003000 2006.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53502e+03 2.40690e+04 1.79591e+04 1.95228e+02 3.46914e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63962e+04 -2.67321e+03 -2.58370e+05 5.89784e+02 -1.43830e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47579e+04 -8.90721e+04 -5.03985e+04 2.93096e+02 -2.23960e+02 Constr. rmsd 2.95689e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1003999 vol min/aver 0.285! load imb.: force 10.7% pme mesh/force 1.135 Step Time 1004000 2008.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50978e+03 2.46154e+04 1.80579e+04 2.45856e+02 3.36904e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63040e+04 -2.17250e+03 -2.58573e+05 6.15774e+02 -1.43028e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60548e+04 -8.69729e+04 -5.03826e+04 3.00037e+02 1.98088e+02 Constr. rmsd 3.17110e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1004999 vol min/aver 0.284! load imb.: force 9.0% pme mesh/force 1.151 Step Time 1005000 2010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51100e+03 2.42802e+04 1.79799e+04 2.14617e+02 3.39709e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66635e+04 -2.62778e+03 -2.58931e+05 6.10602e+02 -1.43902e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58325e+04 -8.80691e+04 -5.03687e+04 2.98848e+02 -1.04772e+02 Constr. rmsd 3.12359e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1005999 vol min/aver 0.311! load imb.: force 6.3% pme mesh/force 1.220 Step Time 1006000 2012.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35538e+03 2.40802e+04 1.80541e+04 2.16434e+02 3.49210e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64639e+04 -1.90904e+03 -2.60169e+05 6.12958e+02 -1.44803e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49534e+04 -8.98491e+04 -5.03547e+04 2.94142e+02 1.79043e+02 Constr. rmsd 2.91662e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1006999 vol min/aver 0.320! load imb.: force 9.0% pme mesh/force 1.185 Step Time 1007000 2014.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41332e+03 2.39305e+04 1.78752e+04 2.07442e+02 3.35779e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65242e+04 -2.17844e+03 -2.59576e+05 5.86006e+02 -1.44859e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48089e+04 -9.00505e+04 -5.03555e+04 2.93369e+02 -3.82110e+02 Constr. rmsd 2.96827e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1007999 vol min/aver 0.310! load imb.: force 9.8% pme mesh/force 1.210 Step Time 1008000 2016.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69070e+03 2.43608e+04 1.78448e+04 2.28392e+02 3.42108e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63746e+04 -2.17531e+03 -2.59378e+05 6.48209e+02 -1.43984e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53495e+04 -8.86348e+04 -5.01045e+04 2.96263e+02 -8.11197e+01 Constr. rmsd 2.99872e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1008999 vol min/aver 0.292! load imb.: force 11.4% pme mesh/force 1.148 Step Time 1009000 2018.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55385e+03 2.39595e+04 1.78465e+04 1.82965e+02 3.39049e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65405e+04 -2.04938e+03 -2.59805e+05 6.14184e+02 -1.44766e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53327e+04 -8.94333e+04 -5.00559e+04 2.96173e+02 -1.92742e+01 Constr. rmsd 3.04700e-06 DD step 1009999 vol min/aver 0.301 load imb.: force 11.8% pme mesh/force 1.103 Step Time 1010000 2020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52304e+03 2.47156e+04 1.79246e+04 1.82757e+02 3.45646e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63967e+04 -1.92574e+03 -2.60005e+05 6.24565e+02 -1.44107e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46099e+04 -8.94974e+04 -5.00400e+04 2.92304e+02 -2.21157e+02 Constr. rmsd 2.83775e-06 DD step 1010999 vol min/aver 0.300 load imb.: force 8.2% pme mesh/force 1.131 Step Time 1011000 2022.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63501e+03 2.44364e+04 1.78057e+04 1.95718e+02 3.40329e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63681e+04 -2.14675e+03 -2.60026e+05 6.41066e+02 -1.44688e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62607e+04 -8.84270e+04 -4.99541e+04 3.01139e+02 1.08029e+02 Constr. rmsd 2.98126e-06 DD step 1011999 vol min/aver 0.290 load imb.: force 11.4% pme mesh/force 1.146 Step Time 1012000 2024.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50628e+03 2.46575e+04 1.78904e+04 1.91568e+02 3.44981e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66443e+04 -1.55965e+03 -2.60161e+05 6.37221e+02 -1.43743e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46288e+04 -8.91145e+04 -4.98544e+04 2.92405e+02 4.94836e+02 Constr. rmsd 2.89287e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1012999 vol min/aver 0.294! load imb.: force 10.4% pme mesh/force 1.154 Step Time 1013000 2026.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58254e+03 2.42665e+04 1.79289e+04 2.24960e+02 3.42785e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63650e+04 -2.53760e+03 -2.59650e+05 6.14350e+02 -1.44778e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48067e+04 -8.99710e+04 -4.99407e+04 2.93357e+02 -4.96400e+01 Constr. rmsd 2.90890e-06 DD step 1013999 vol min/aver 0.294 load imb.: force 9.8% pme mesh/force 1.148 Step Time 1014000 2028.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66466e+03 2.43986e+04 1.78461e+04 1.93558e+02 3.36346e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66433e+04 -2.90482e+03 -2.58744e+05 6.32569e+02 -1.43907e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50563e+04 -8.88505e+04 -4.98477e+04 2.94693e+02 -4.36817e+02 Constr. rmsd 3.08745e-06 DD step 1014999 vol min/aver 0.281 load imb.: force 9.8% pme mesh/force 1.149 Step Time 1015000 2030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43298e+03 2.41288e+04 1.79054e+04 1.92520e+02 3.48427e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66489e+04 -1.97382e+03 -2.59429e+05 6.85090e+02 -1.43925e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50282e+04 -8.88970e+04 -4.98691e+04 2.94542e+02 4.31657e+02 Constr. rmsd 2.90220e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1015999 vol min/aver 0.286! load imb.: force 10.8% pme mesh/force 1.113 Step Time 1016000 2032.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65349e+03 2.40574e+04 1.78491e+04 1.67360e+02 3.44163e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65074e+04 -2.86068e+03 -2.58569e+05 5.94983e+02 -1.44159e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50448e+04 -8.91138e+04 -4.99062e+04 2.94632e+02 -4.48576e+02 Constr. rmsd 3.06243e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1016999 vol min/aver 0.281! load imb.: force 10.1% pme mesh/force 1.119 Step Time 1017000 2034.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48930e+03 2.44214e+04 1.79038e+04 1.80037e+02 3.24960e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64170e+04 -2.81869e+03 -2.58513e+05 6.22745e+02 -1.44048e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47484e+04 -8.92997e+04 -4.99659e+04 2.93045e+02 -3.73535e+02 Constr. rmsd 2.88058e-06 DD step 1017999 vol min/aver 0.280 load imb.: force 11.4% pme mesh/force 1.147 Step Time 1018000 2036.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26836e+03 2.44745e+04 1.78005e+04 1.69326e+02 3.39867e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64663e+04 -2.27945e+03 -2.59077e+05 6.15056e+02 -1.44164e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50510e+04 -8.91125e+04 -4.98220e+04 2.94665e+02 4.13656e+02 Constr. rmsd 3.05907e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1018999 vol min/aver 0.296! load imb.: force 10.8% pme mesh/force 1.189 Step Time 1019000 2038.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57565e+03 2.42656e+04 1.81009e+04 1.75491e+02 3.51395e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63270e+04 -2.48911e+03 -2.58829e+05 5.90779e+02 -1.43769e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58971e+04 -8.78717e+04 -4.97696e+04 2.99194e+02 4.67545e+02 Constr. rmsd 3.01963e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1019999 vol min/aver 0.277! load imb.: force 9.6% pme mesh/force 1.142 Step Time 1020000 2040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33972e+03 2.42189e+04 1.78744e+04 2.36601e+02 3.42798e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61761e+04 -2.07218e+03 -2.58320e+05 5.78614e+02 -1.43540e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50308e+04 -8.85088e+04 -4.98335e+04 2.94556e+02 1.21709e+02 Constr. rmsd 3.05087e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1020999 vol min/aver 0.300! load imb.: force 9.6% pme mesh/force 1.166 Step Time 1021000 2042.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63933e+03 2.45901e+04 1.79405e+04 1.77043e+02 3.49189e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65716e+04 -2.52686e+03 -2.58207e+05 6.10340e+02 -1.42713e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55693e+04 -8.71436e+04 -4.99392e+04 2.97439e+02 -1.79049e+02 Constr. rmsd 3.02796e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1021999 vol min/aver 0.301! load imb.: force 12.4% pme mesh/force 1.138 Step Time 1022000 2044.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.75115e+03 2.46768e+04 1.80264e+04 1.80589e+02 3.50803e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63800e+04 -2.06386e+03 -2.58211e+05 6.29187e+02 -1.42123e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53478e+04 -8.67754e+04 -4.98918e+04 2.96253e+02 -9.48391e+01 Constr. rmsd 3.08582e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1022999 vol min/aver 0.290! load imb.: force 15.3% pme mesh/force 1.123 Step Time 1023000 2046.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59400e+03 2.44757e+04 1.77497e+04 1.61451e+02 3.45204e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63726e+04 -2.12577e+03 -2.59256e+05 6.18778e+02 -1.43958e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55082e+04 -8.84496e+04 -4.98561e+04 2.97112e+02 -1.99708e+02 Constr. rmsd 2.90386e-06 DD step 1023999 vol min/aver 0.283 load imb.: force 12.6% pme mesh/force 1.142 Step Time 1024000 2048.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46814e+03 2.45539e+04 1.77505e+04 1.75289e+02 3.37787e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61545e+04 -1.87340e+03 -2.59139e+05 5.73581e+02 -1.43958e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50413e+04 -8.89172e+04 -4.97643e+04 2.94613e+02 -5.09829e+02 Constr. rmsd 3.07160e-06 DD step 1024999 vol min/aver 0.283 load imb.: force 9.7% pme mesh/force 1.160 Step Time 1025000 2050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46604e+03 2.44435e+04 1.77218e+04 2.02015e+02 3.34287e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60996e+04 -2.57687e+03 -2.57661e+05 6.20184e+02 -1.43341e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52139e+04 -8.81275e+04 -4.96646e+04 2.95537e+02 -8.28979e+01 Constr. rmsd 3.05722e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1025999 vol min/aver 0.292! load imb.: force 9.6% pme mesh/force 1.242 Step Time 1026000 2052.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48544e+03 2.40889e+04 1.78615e+04 2.01455e+02 3.52917e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62280e+04 -2.90661e+03 -2.58209e+05 5.96430e+02 -1.44125e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49613e+04 -8.91633e+04 -4.97015e+04 2.94184e+02 -2.70627e+02 Constr. rmsd 3.06384e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1026999 vol min/aver 0.302! load imb.: force 10.5% pme mesh/force 1.135 Step Time 1027000 2054.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45144e+03 2.42068e+04 1.77746e+04 1.58934e+02 3.49986e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62873e+04 -1.72880e+03 -2.59372e+05 6.53425e+02 -1.44069e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54893e+04 -8.85792e+04 -4.95596e+04 2.97011e+02 -1.03671e+02 Constr. rmsd 2.96820e-06 DD step 1027999 vol min/aver 0.277 load imb.: force 11.4% pme mesh/force 1.145 Step Time 1028000 2056.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38278e+03 2.41560e+04 1.78188e+04 2.30694e+02 3.42240e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63956e+04 -2.77106e+03 -2.58705e+05 6.34211e+02 -1.44436e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54530e+04 -8.89830e+04 -4.96476e+04 2.96816e+02 1.76637e+02 Constr. rmsd 3.03233e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1028999 vol min/aver 0.282! load imb.: force 9.0% pme mesh/force 1.200 Step Time 1029000 2058.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35923e+03 2.38856e+04 1.77642e+04 1.68212e+02 3.54655e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63180e+04 -2.21265e+03 -2.59594e+05 6.05538e+02 -1.45159e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51265e+04 -9.00325e+04 -4.94253e+04 2.95069e+02 2.48905e+02 Constr. rmsd 3.07861e-06 DD step 1029999 vol min/aver 0.270 load imb.: force 14.7% pme mesh/force 1.094 Step Time 1030000 2060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58881e+03 2.41716e+04 1.77865e+04 1.70660e+02 3.35807e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65165e+04 -2.19381e+03 -2.59491e+05 6.32782e+02 -1.44460e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51548e+04 -8.93049e+04 -4.93172e+04 2.95220e+02 1.55500e+01 Constr. rmsd 3.02428e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1030999 vol min/aver 0.271! load imb.: force 13.1% pme mesh/force 1.148 Step Time 1031000 2062.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63287e+03 2.47030e+04 1.76660e+04 1.75123e+02 3.32100e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63424e+04 -1.38442e+03 -2.59885e+05 6.17512e+02 -1.43812e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59977e+04 -8.78142e+04 -4.92943e+04 2.99732e+02 3.55018e+02 Constr. rmsd 3.09932e-06 DD step 1031999 vol min/aver 0.276 load imb.: force 8.7% pme mesh/force 1.185 Step Time 1032000 2064.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60162e+03 2.41668e+04 1.78594e+04 1.86317e+02 3.42328e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63234e+04 -2.33754e+03 -2.58986e+05 6.11493e+02 -1.44152e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53167e+04 -8.88349e+04 -4.92758e+04 2.96087e+02 3.19679e+02 Constr. rmsd 3.06662e-06 DD step 1032999 vol min/aver 0.274 load imb.: force 9.7% pme mesh/force 1.143 Step Time 1033000 2066.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69215e+03 2.45322e+04 1.76959e+04 1.67900e+02 3.31840e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62181e+04 -2.99130e+03 -2.58084e+05 5.97386e+02 -1.43853e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55253e+04 -8.83282e+04 -4.91407e+04 2.97203e+02 -5.00414e+02 Constr. rmsd 2.92818e-06 DD step 1033999 vol min/aver 0.284 load imb.: force 9.4% pme mesh/force 1.159 Step Time 1034000 2068.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52855e+03 2.40466e+04 1.76659e+04 1.63264e+02 3.38408e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63251e+04 -3.12382e+03 -2.58120e+05 6.35620e+02 -1.44495e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53295e+04 -8.91653e+04 -4.90558e+04 2.96155e+02 -2.18261e+02 Constr. rmsd 3.10072e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1034999 vol min/aver 0.274! load imb.: force 11.9% pme mesh/force 1.146 Step Time 1035000 2070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44149e+03 2.43579e+04 1.79801e+04 1.91529e+02 3.34274e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63179e+04 -2.55192e+03 -2.58648e+05 5.96226e+02 -1.43972e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47352e+04 -8.92366e+04 -4.89951e+04 2.92974e+02 -8.08947e+02 Constr. rmsd 3.04703e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1035999 vol min/aver 0.285! load imb.: force 10.1% pme mesh/force 1.138 Step Time 1036000 2072.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38830e+03 2.42940e+04 1.78951e+04 1.75232e+02 3.42924e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64996e+04 -1.83619e+03 -2.59482e+05 6.29398e+02 -1.44007e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52941e+04 -8.87134e+04 -4.90717e+04 2.95966e+02 2.72401e+02 Constr. rmsd 2.99662e-06 DD step 1036999 vol min/aver 0.286 load imb.: force 9.0% pme mesh/force 1.154 Step Time 1037000 2074.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51695e+03 2.45929e+04 1.78978e+04 2.09232e+02 3.43625e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62531e+04 -2.69736e+03 -2.58684e+05 5.68506e+02 -1.43907e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59062e+04 -8.80005e+04 -4.90455e+04 2.99242e+02 -1.35595e+02 Constr. rmsd 3.11881e-06 DD step 1037999 vol min/aver 0.291 load imb.: force 9.9% pme mesh/force 1.157 Step Time 1038000 2076.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47538e+03 2.43854e+04 1.79229e+04 2.04599e+02 3.45132e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63402e+04 -2.47093e+03 -2.58849e+05 6.14407e+02 -1.43926e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58746e+04 -8.80514e+04 -4.89240e+04 2.99073e+02 -2.00508e+02 Constr. rmsd 2.89150e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1038999 vol min/aver 0.301! load imb.: force 9.2% pme mesh/force 1.197 Step Time 1039000 2078.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42459e+03 2.46752e+04 1.78173e+04 2.05651e+02 3.34852e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60569e+04 -1.77738e+03 -2.59651e+05 6.03859e+02 -1.44296e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63035e+04 -8.79925e+04 -4.90882e+04 3.01369e+02 -1.11083e+02 Constr. rmsd 3.04730e-06 DD step 1039999 vol min/aver 0.280 load imb.: force 13.0% pme mesh/force 1.143 Step Time 1040000 2080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47642e+03 2.39028e+04 1.79970e+04 1.89023e+02 3.47872e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61706e+04 -1.33750e+03 -2.60500e+05 5.69118e+02 -1.45054e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55534e+04 -8.95006e+04 -4.88334e+04 2.97354e+02 4.96064e+02 Constr. rmsd 3.11160e-06 DD step 1040999 vol min/aver 0.297 load imb.: force 9.9% pme mesh/force 1.094 Step Time 1041000 2082.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51617e+03 2.40331e+04 1.78656e+04 2.06587e+02 3.36251e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60924e+04 -1.82078e+03 -2.59719e+05 6.12604e+02 -1.44850e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49893e+04 -8.98610e+04 -4.87672e+04 2.94334e+02 1.27132e+01 Constr. rmsd 2.97441e-06 DD step 1041999 vol min/aver 0.296 load imb.: force 9.4% pme mesh/force 1.130 Step Time 1042000 2084.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43993e+03 2.45679e+04 1.78193e+04 2.04343e+02 3.45379e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61985e+04 -2.95897e+03 -2.58174e+05 5.79067e+02 -1.43871e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49800e+04 -8.88906e+04 -4.87384e+04 2.94284e+02 4.60366e+02 Constr. rmsd 2.99362e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1042999 vol min/aver 0.309! load imb.: force 7.7% pme mesh/force 1.153 Step Time 1043000 2086.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37597e+03 2.49267e+04 1.78569e+04 2.10257e+02 3.39591e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60673e+04 -1.93769e+03 -2.59432e+05 6.23395e+02 -1.43914e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48247e+04 -8.90889e+04 -4.87482e+04 2.93453e+02 1.29322e+02 Constr. rmsd 2.95141e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1043999 vol min/aver 0.309! load imb.: force 9.9% pme mesh/force 1.098 Step Time 1044000 2088.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47154e+03 2.41541e+04 1.79076e+04 2.12284e+02 3.42402e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61684e+04 -1.64590e+03 -2.60053e+05 5.95489e+02 -1.44766e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52552e+04 -8.95104e+04 -4.87344e+04 2.95758e+02 2.28265e+02 Constr. rmsd 3.05076e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1044999 vol min/aver 0.293! load imb.: force 10.0% pme mesh/force 1.135 Step Time 1045000 2090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33470e+03 2.43760e+04 1.78372e+04 1.90974e+02 3.43706e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60175e+04 -2.95889e+03 -2.58139e+05 6.14457e+02 -1.44290e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53600e+04 -8.89299e+04 -4.88525e+04 2.96319e+02 -1.55726e+02 Constr. rmsd 3.11099e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1045999 vol min/aver 0.308! load imb.: force 9.8% pme mesh/force 1.091 Step Time 1046000 2092.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64698e+03 2.46526e+04 1.77195e+04 1.77758e+02 3.40784e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63046e+04 -2.30452e+03 -2.59220e+05 6.32609e+02 -1.43983e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53558e+04 -8.86272e+04 -4.86995e+04 2.96296e+02 -1.30890e+02 Constr. rmsd 3.06497e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1046999 vol min/aver 0.302! load imb.: force 12.2% pme mesh/force 1.111 Step Time 1047000 2094.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58865e+03 2.41526e+04 1.77751e+04 1.99343e+02 3.31563e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63417e+04 -2.25588e+03 -2.58770e+05 6.31006e+02 -1.44022e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55650e+04 -8.84571e+04 -4.88007e+04 2.97416e+02 3.11850e+01 Constr. rmsd 3.01467e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1047999 vol min/aver 0.301! load imb.: force 11.9% pme mesh/force 1.150 Step Time 1048000 2096.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52722e+03 2.42123e+04 1.77135e+04 1.96839e+02 3.50273e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63863e+04 -2.14390e+03 -2.58551e+05 5.98338e+02 -1.43558e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47919e+04 -8.87663e+04 -4.88448e+04 2.93277e+02 -5.32902e+01 Constr. rmsd 3.05462e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1048999 vol min/aver 0.283! load imb.: force 8.3% pme mesh/force 1.111 Step Time 1049000 2098.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52791e+03 2.37313e+04 1.77293e+04 1.74183e+02 3.44326e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62553e+04 -1.76043e+03 -2.59818e+05 5.89075e+02 -1.45128e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49814e+04 -9.01469e+04 -4.88026e+04 2.94292e+02 -1.43338e+02 Constr. rmsd 3.15087e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1049999 vol min/aver 0.287! load imb.: force 8.5% pme mesh/force 1.115 Step Time 1050000 2100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42463e+03 2.42027e+04 1.77788e+04 1.61250e+02 3.33862e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62331e+04 -2.94085e+03 -2.59108e+05 6.00444e+02 -1.45309e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42467e+04 -9.10626e+04 -4.85502e+04 2.90359e+02 -2.22135e+02 Constr. rmsd 2.97153e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1050999 vol min/aver 0.305! load imb.: force 9.5% pme mesh/force 1.164 Step Time 1051000 2102.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25181e+03 2.41344e+04 1.79926e+04 2.55512e+02 3.49011e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64750e+04 -2.19705e+03 -2.60352e+05 6.05628e+02 -1.45344e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45672e+04 -9.07763e+04 -4.84713e+04 2.92075e+02 2.23512e+02 Constr. rmsd 3.15513e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1051999 vol min/aver 0.303! load imb.: force 7.4% pme mesh/force 1.152 Step Time 1052000 2104.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65451e+03 2.41025e+04 1.75604e+04 1.76183e+02 3.48562e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65071e+04 -2.67251e+03 -2.59557e+05 5.96941e+02 -1.45147e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51044e+04 -9.00422e+04 -4.83008e+04 2.94951e+02 4.05256e+01 Constr. rmsd 3.03594e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1052999 vol min/aver 0.287! load imb.: force 9.3% pme mesh/force 1.126 Step Time 1053000 2106.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37067e+03 2.44094e+04 1.76531e+04 1.77984e+02 3.48308e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.69352e+04 -2.47050e+03 -2.59199e+05 6.17570e+02 -1.44023e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51886e+04 -8.88340e+04 -4.83652e+04 2.95401e+02 1.36301e+00 Constr. rmsd 3.07747e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1053999 vol min/aver 0.306! load imb.: force 9.6% pme mesh/force 1.116 Step Time 1054000 2108.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.73190e+03 2.43897e+04 1.77825e+04 1.73691e+02 3.40671e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65330e+04 -2.20389e+03 -2.58899e+05 6.40398e+02 -1.43445e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49256e+04 -8.85193e+04 -4.83683e+04 2.93993e+02 3.17778e+02 Constr. rmsd 3.04479e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1054999 vol min/aver 0.305! load imb.: force 12.8% pme mesh/force 1.133 Step Time 1055000 2110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61380e+03 2.46150e+04 1.77734e+04 2.14757e+02 3.43234e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64249e+04 -2.37774e+03 -2.58558e+05 6.32130e+02 -1.43229e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56602e+04 -8.75690e+04 -4.84825e+04 2.97926e+02 -7.90888e+01 Constr. rmsd 3.07700e-06 DD step 1055999 vol min/aver 0.288 load imb.: force 10.2% pme mesh/force 1.127 Step Time 1056000 2112.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39263e+03 2.46464e+04 1.78225e+04 1.85404e+02 3.35991e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64217e+04 -1.27507e+03 -2.60713e+05 6.04285e+02 -1.44555e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50749e+04 -8.94800e+04 -4.83077e+04 2.94793e+02 7.16578e+00 Constr. rmsd 2.93124e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1056999 vol min/aver 0.267! load imb.: force 10.3% pme mesh/force 1.162 Step Time 1057000 2114.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66471e+03 2.41636e+04 1.80090e+04 1.72481e+02 3.53076e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66840e+04 -2.09457e+03 -2.59558e+05 6.35814e+02 -1.43792e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57529e+04 -8.80393e+04 -4.84090e+04 2.98421e+02 2.95578e+02 Constr. rmsd 2.92554e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1057999 vol min/aver 0.269! load imb.: force 13.6% pme mesh/force 1.097 Step Time 1058000 2116.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38202e+03 2.45181e+04 1.76826e+04 1.80554e+02 3.35944e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63413e+04 -1.71134e+03 -2.59345e+05 6.43870e+02 -1.43949e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51554e+04 -8.87934e+04 -4.83068e+04 2.95223e+02 -7.07629e+00 Constr. rmsd 2.99230e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1058999 vol min/aver 0.285! load imb.: force 8.5% pme mesh/force 1.114 Step Time 1059000 2118.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49284e+03 2.44636e+04 1.77655e+04 2.38212e+02 3.31775e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62382e+04 -1.50320e+03 -2.60259e+05 6.23320e+02 -1.44623e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46599e+04 -8.99628e+04 -4.82401e+04 2.92571e+02 2.25096e+01 Constr. rmsd 2.96131e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1059999 vol min/aver 0.294! load imb.: force 8.7% pme mesh/force 1.132 Step Time 1060000 2120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52041e+03 2.44307e+04 1.76827e+04 1.86594e+02 3.43272e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66608e+04 -2.48859e+03 -2.59442e+05 5.96967e+02 -1.44420e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55981e+04 -8.88219e+04 -4.82088e+04 2.97593e+02 -4.38521e+01 Constr. rmsd 3.07571e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1060999 vol min/aver 0.290! load imb.: force 10.9% pme mesh/force 1.165 Step Time 1061000 2122.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47161e+03 2.41253e+04 1.77510e+04 1.89223e+02 3.45449e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65361e+04 -2.55965e+03 -2.59076e+05 6.30880e+02 -1.44477e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52140e+04 -8.92630e+04 -4.79984e+04 2.95537e+02 1.13940e+01 Constr. rmsd 3.00072e-06 DD step 1061999 vol min/aver 0.292 load imb.: force 9.8% pme mesh/force 1.197 Step Time 1062000 2124.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38581e+03 2.44392e+04 1.76700e+04 1.91071e+02 3.38544e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64257e+04 -2.65662e+03 -2.58607e+05 5.75736e+02 -1.44190e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53889e+04 -8.88015e+04 -4.82008e+04 2.96473e+02 -2.87756e+02 Constr. rmsd 2.95064e-06 DD step 1062999 vol min/aver 0.283 load imb.: force 8.1% pme mesh/force 1.176 Step Time 1063000 2126.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39284e+03 2.40342e+04 1.76217e+04 1.97917e+02 3.30183e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64763e+04 -2.65893e+03 -2.59434e+05 6.21354e+02 -1.45447e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50067e+04 -9.04402e+04 -4.81589e+04 2.94428e+02 -3.48930e+02 Constr. rmsd 2.97417e-06 DD step 1063999 vol min/aver 0.274 load imb.: force 12.2% pme mesh/force 1.139 Step Time 1064000 2128.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24229e+03 2.45289e+04 1.76684e+04 1.95017e+02 3.36916e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66231e+04 -1.63474e+03 -2.59905e+05 6.12410e+02 -1.44301e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41420e+04 -9.01589e+04 -4.80612e+04 2.89799e+02 2.49140e+01 Constr. rmsd 2.97588e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1064999 vol min/aver 0.290! load imb.: force 9.9% pme mesh/force 1.135 Step Time 1065000 2130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49590e+03 2.41257e+04 1.78486e+04 1.66930e+02 3.40945e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62194e+04 -2.31645e+03 -2.58891e+05 6.36269e+02 -1.44305e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50041e+04 -8.93007e+04 -4.81345e+04 2.94414e+02 -9.86498e+01 Constr. rmsd 2.99110e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1065999 vol min/aver 0.287! load imb.: force 10.4% pme mesh/force 1.095 Step Time 1066000 2132.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50127e+03 2.42982e+04 1.78994e+04 1.60835e+02 3.34569e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64573e+04 -1.97815e+03 -2.59519e+05 6.24405e+02 -1.44210e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47314e+04 -8.94786e+04 -4.82143e+04 2.92954e+02 -3.21975e+02 Constr. rmsd 2.94240e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1066999 vol min/aver 0.297! load imb.: force 8.9% pme mesh/force 1.169 Step Time 1067000 2134.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64367e+03 2.41819e+04 1.77405e+04 1.98445e+02 3.40540e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66467e+04 -2.44472e+03 -2.58954e+05 5.87404e+02 -1.43994e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55968e+04 -8.83976e+04 -4.81088e+04 2.97586e+02 -2.26146e+01 Constr. rmsd 3.12119e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1067999 vol min/aver 0.305! load imb.: force 12.0% pme mesh/force 1.123 Step Time 1068000 2136.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58303e+03 2.44302e+04 1.77735e+04 1.83122e+02 3.41583e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65115e+04 -2.72128e+03 -2.58170e+05 5.92050e+02 -1.43402e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57613e+04 -8.76406e+04 -4.80154e+04 2.98467e+02 1.21060e+02 Constr. rmsd 2.95172e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1068999 vol min/aver 0.276! load imb.: force 11.1% pme mesh/force 1.109 Step Time 1069000 2138.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64703e+03 2.41767e+04 1.78475e+04 1.76324e+02 3.34246e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64793e+04 -2.10501e+03 -2.59121e+05 6.17515e+02 -1.43939e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56118e+04 -8.83269e+04 -4.80110e+04 2.97667e+02 -1.68100e+02 Constr. rmsd 3.03391e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1069999 vol min/aver 0.274! load imb.: force 10.9% pme mesh/force 1.113 Step Time 1070000 2140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67687e+03 2.45743e+04 1.77122e+04 1.90543e+02 3.46346e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64639e+04 -2.27131e+03 -2.59110e+05 6.53971e+02 -1.43646e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52848e+04 -8.83616e+04 -4.79023e+04 2.95916e+02 -2.49110e+02 Constr. rmsd 3.12383e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1070999 vol min/aver 0.284! load imb.: force 11.9% pme mesh/force 1.146 Step Time 1071000 2142.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43963e+03 2.42485e+04 1.77252e+04 1.89050e+02 3.35284e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63924e+04 -2.14419e+03 -2.59700e+05 5.87954e+02 -1.44909e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59974e+04 -8.89114e+04 -4.79180e+04 2.99730e+02 -1.41513e+02 Constr. rmsd 3.15265e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1071999 vol min/aver 0.298! load imb.: force 10.7% pme mesh/force 1.136 Step Time 1072000 2144.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51449e+03 2.46001e+04 1.78535e+04 2.11499e+02 3.40141e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63152e+04 -1.66506e+03 -2.59202e+05 6.11304e+02 -1.43360e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55363e+04 -8.78234e+04 -4.78712e+04 2.97262e+02 -2.81197e+02 Constr. rmsd 3.01346e-06 DD step 1072999 vol min/aver 0.312 load imb.: force 8.9% pme mesh/force 1.134 Step Time 1073000 2146.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56600e+03 2.39850e+04 1.78905e+04 1.56712e+02 3.40250e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62901e+04 -1.49341e+03 -2.59729e+05 5.90035e+02 -1.44341e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53277e+04 -8.90137e+04 -4.77852e+04 2.96146e+02 1.93689e+02 Constr. rmsd 3.03261e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1073999 vol min/aver 0.305! load imb.: force 11.8% pme mesh/force 1.132 Step Time 1074000 2148.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59822e+03 2.41509e+04 1.76840e+04 2.03789e+02 3.45055e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64161e+04 -2.66968e+03 -2.58978e+05 6.03477e+02 -1.44540e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46131e+04 -8.99273e+04 -4.77189e+04 2.92321e+02 -6.25490e+01 Constr. rmsd 2.96808e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1074999 vol min/aver 0.299! load imb.: force 9.1% pme mesh/force 1.161 Step Time 1075000 2150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63225e+03 2.42317e+04 1.78332e+04 1.87554e+02 3.36680e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61991e+04 -2.29045e+03 -2.59291e+05 6.42658e+02 -1.44488e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52065e+04 -8.92818e+04 -4.75955e+04 2.95497e+02 -2.49064e+01 Constr. rmsd 2.98665e-06 DD step 1075999 vol min/aver 0.310 load imb.: force 9.3% pme mesh/force 1.144 Step Time 1076000 2152.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35877e+03 2.42682e+04 1.77215e+04 1.93831e+02 3.37227e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64344e+04 -2.03360e+03 -2.59242e+05 6.25099e+02 -1.44301e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49400e+04 -8.93613e+04 -4.74912e+04 2.94070e+02 6.69933e+02 Constr. rmsd 2.96121e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1076999 vol min/aver 0.287! load imb.: force 7.4% pme mesh/force 1.140 Step Time 1077000 2154.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63358e+03 2.42430e+04 1.77775e+04 1.78691e+02 3.38712e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66965e+04 -2.44608e+03 -2.59095e+05 5.81350e+02 -1.44043e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49991e+04 -8.90444e+04 -4.73353e+04 2.94387e+02 -4.09392e+01 Constr. rmsd 3.08840e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1077999 vol min/aver 0.298! load imb.: force 10.4% pme mesh/force 1.100 Step Time 1078000 2156.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53320e+03 2.44812e+04 1.75393e+04 1.72460e+02 3.22943e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64482e+04 -1.92157e+03 -2.59701e+05 6.01240e+02 -1.44617e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55257e+04 -8.90915e+04 -4.75078e+04 2.97205e+02 -6.15158e+02 Constr. rmsd 3.20712e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1078999 vol min/aver 0.283! load imb.: force 21.4% pme mesh/force 1.049 Step Time 1079000 2158.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46109e+03 2.47526e+04 1.77464e+04 1.89918e+02 3.45991e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65711e+04 -1.44717e+03 -2.60071e+05 6.16937e+02 -1.43721e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55942e+04 -8.81264e+04 -4.74325e+04 2.97572e+02 8.40766e+02 Constr. rmsd 3.03209e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1079999 vol min/aver 0.285! load imb.: force 9.1% pme mesh/force 1.131 Step Time 1080000 2160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57377e+03 2.44730e+04 1.77826e+04 1.86714e+02 3.42669e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63669e+04 -3.03409e+03 -2.57866e+05 6.22870e+02 -1.43468e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55864e+04 -8.78816e+04 -4.75383e+04 2.97530e+02 -7.27497e+02 Constr. rmsd 3.13336e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1080999 vol min/aver 0.300! load imb.: force 10.1% pme mesh/force 1.086 Step Time 1081000 2162.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51134e+03 2.45954e+04 1.78272e+04 2.30884e+02 3.43516e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65070e+04 -2.90925e+03 -2.58413e+05 6.12822e+02 -1.43603e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49620e+04 -8.86409e+04 -4.73999e+04 2.94188e+02 -5.21971e+01 Constr. rmsd 3.16090e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1081999 vol min/aver 0.302! load imb.: force 10.6% pme mesh/force 1.068 Step Time 1082000 2164.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46019e+03 2.41011e+04 1.76977e+04 1.75727e+02 3.52143e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66630e+04 -2.00644e+03 -2.59960e+05 6.18498e+02 -1.44729e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52041e+04 -8.95246e+04 -4.72630e+04 2.95484e+02 9.19974e+01 Constr. rmsd 2.93873e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1082999 vol min/aver 0.300! load imb.: force 9.6% pme mesh/force 1.126 Step Time 1083000 2166.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49754e+03 2.48030e+04 1.77197e+04 1.81481e+02 3.45788e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64297e+04 -2.22734e+03 -2.59343e+05 6.19000e+02 -1.43862e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58849e+04 -8.79767e+04 -4.73276e+04 2.99128e+02 5.21833e+01 Constr. rmsd 3.20623e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1083999 vol min/aver 0.286! load imb.: force 12.7% pme mesh/force 1.124 Step Time 1084000 2168.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43588e+03 2.43569e+04 1.77634e+04 2.12448e+02 3.41752e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64771e+04 -2.00719e+03 -2.59225e+05 6.25143e+02 -1.43944e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52659e+04 -8.86784e+04 -4.73819e+04 2.95815e+02 -2.06138e+02 Constr. rmsd 3.12080e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1084999 vol min/aver 0.295! load imb.: force 11.4% pme mesh/force 1.120 Step Time 1085000 2170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53854e+03 2.47949e+04 1.79910e+04 2.08640e+02 3.53740e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65028e+04 -2.17509e+03 -2.58727e+05 6.55085e+02 -1.42674e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51020e+04 -8.75716e+04 -4.74178e+04 2.94938e+02 8.50119e+01 Constr. rmsd 3.06067e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1085999 vol min/aver 0.297! load imb.: force 10.0% pme mesh/force 1.114 Step Time 1086000 2172.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60247e+03 2.45556e+04 1.79431e+04 1.59534e+02 3.51327e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.68025e+04 -2.91549e+03 -2.58121e+05 6.59384e+02 -1.42801e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59556e+04 -8.68453e+04 -4.74332e+04 2.99506e+02 2.37701e+02 Constr. rmsd 2.99886e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1086999 vol min/aver 0.290! load imb.: force 8.6% pme mesh/force 1.144 Step Time 1087000 2174.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63522e+03 2.45014e+04 1.81292e+04 1.85754e+02 3.53445e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65203e+04 -2.08724e+03 -2.59384e+05 6.18939e+02 -1.43346e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59414e+04 -8.74042e+04 -4.73636e+04 2.99430e+02 -9.58801e-01 Constr. rmsd 2.98075e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1087999 vol min/aver 0.294! load imb.: force 10.9% pme mesh/force 1.118 Step Time 1088000 2176.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54912e+03 2.47589e+04 1.78890e+04 1.90187e+02 3.45021e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66109e+04 -2.49017e+03 -2.58559e+05 5.75075e+02 -1.43026e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58203e+04 -8.72053e+04 -4.74223e+04 2.98782e+02 2.92047e+02 Constr. rmsd 3.16076e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1088999 vol min/aver 0.281! load imb.: force 10.2% pme mesh/force 1.140 Step Time 1089000 2178.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51704e+03 2.40894e+04 1.79110e+04 1.54827e+02 3.56197e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.68735e+04 -1.94507e+03 -2.59903e+05 5.94545e+02 -1.44146e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53638e+04 -8.87823e+04 -4.73598e+04 2.96339e+02 -2.61551e+02 Constr. rmsd 2.98528e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1089999 vol min/aver 0.282! load imb.: force 10.6% pme mesh/force 1.141 Step Time 1090000 2180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65805e+03 2.45353e+04 1.79050e+04 1.77615e+02 3.49285e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64820e+04 -1.67540e+03 -2.59708e+05 6.02299e+02 -1.43531e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50857e+04 -8.84449e+04 -4.72969e+04 2.94850e+02 5.48291e+02 Constr. rmsd 2.97152e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1090999 vol min/aver 0.272! load imb.: force 8.2% pme mesh/force 1.119 Step Time 1091000 2182.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.73538e+03 2.42037e+04 1.78100e+04 1.81203e+02 3.49056e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67937e+04 -1.72706e+03 -2.59696e+05 6.33132e+02 -1.43575e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49966e+04 -8.85786e+04 -4.73684e+04 2.94373e+02 -4.72622e+02 Constr. rmsd 2.92918e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1091999 vol min/aver 0.269! load imb.: force 10.7% pme mesh/force 1.141 Step Time 1092000 2184.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59202e+03 2.42739e+04 1.78045e+04 1.56222e+02 3.40159e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67109e+04 -1.43637e+03 -2.60192e+05 6.39284e+02 -1.44050e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53873e+04 -8.86631e+04 -4.71022e+04 2.96464e+02 1.86945e+02 Constr. rmsd 2.94019e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1092999 vol min/aver 0.280! load imb.: force 9.9% pme mesh/force 1.102 Step Time 1093000 2186.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59990e+03 2.40592e+04 1.76943e+04 1.81743e+02 3.49269e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67350e+04 -1.95316e+03 -2.59765e+05 5.98055e+02 -1.44358e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58797e+04 -8.84778e+04 -4.72177e+04 2.99100e+02 -1.97805e+02 Constr. rmsd 3.04909e-06 DD step 1093999 vol min/aver 0.269 load imb.: force 7.9% pme mesh/force 1.126 Step Time 1094000 2188.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43629e+03 2.41511e+04 1.77729e+04 1.68340e+02 3.38486e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67502e+04 -1.77198e+03 -2.60176e+05 6.27925e+02 -1.44657e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49752e+04 -8.96814e+04 -4.71058e+04 2.94259e+02 -1.18503e+02 Constr. rmsd 2.94763e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1094999 vol min/aver 0.287! load imb.: force 10.0% pme mesh/force 1.115 Step Time 1095000 2190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49363e+03 2.43182e+04 1.78953e+04 1.47809e+02 3.41513e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65454e+04 -2.15558e+03 -2.58836e+05 5.77943e+02 -1.43598e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58538e+04 -8.77439e+04 -4.71432e+04 2.98962e+02 -3.08993e+02 Constr. rmsd 3.17500e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1095999 vol min/aver 0.275! load imb.: force 9.4% pme mesh/force 1.130 Step Time 1096000 2192.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41698e+03 2.41345e+04 1.80744e+04 2.07947e+02 3.51889e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66888e+04 -2.74975e+03 -2.58348e+05 6.38005e+02 -1.43419e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51562e+04 -8.82624e+04 -4.70236e+04 2.95228e+02 1.16954e+02 Constr. rmsd 3.09726e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1096999 vol min/aver 0.281! load imb.: force 9.1% pme mesh/force 1.128 Step Time 1097000 2194.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39016e+03 2.43201e+04 1.79020e+04 1.80254e+02 3.53262e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66224e+04 -2.50432e+03 -2.58858e+05 6.10802e+02 -1.43804e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59595e+04 -8.78443e+04 -4.70005e+04 2.99528e+02 2.40176e+02 Constr. rmsd 3.04459e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1097999 vol min/aver 0.284! load imb.: force 8.1% pme mesh/force 1.102 Step Time 1098000 2196.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51472e+03 2.44608e+04 1.79219e+04 1.55321e+02 3.40611e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65277e+04 -2.33165e+03 -2.58661e+05 6.33278e+02 -1.43373e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55493e+04 -8.78235e+04 -4.69386e+04 2.97332e+02 -1.54100e+02 Constr. rmsd 3.00098e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1098999 vol min/aver 0.289! load imb.: force 9.7% pme mesh/force 1.109 Step Time 1099000 2198.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52505e+03 2.49162e+04 1.79252e+04 1.68138e+02 3.46914e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65194e+04 -2.16987e+03 -2.59017e+05 6.72998e+02 -1.42990e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54884e+04 -8.75019e+04 -4.68207e+04 2.97006e+02 5.34978e+01 Constr. rmsd 3.02985e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1099999 vol min/aver 0.295! load imb.: force 7.9% pme mesh/force 1.145 Step Time 1100000 2200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61932e+03 2.44308e+04 1.78467e+04 2.31659e+02 3.59309e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65660e+04 -1.86118e+03 -2.59409e+05 6.08455e+02 -1.43374e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53469e+04 -8.80268e+04 -4.68395e+04 2.96248e+02 -4.01697e+01 Constr. rmsd 2.94338e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1100999 vol min/aver 0.301! load imb.: force 8.6% pme mesh/force 1.101 Step Time 1101000 2202.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51222e+03 2.44848e+04 1.76905e+04 1.76463e+02 3.40283e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65564e+04 -2.08150e+03 -2.59465e+05 6.68837e+02 -1.44055e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49844e+04 -8.90703e+04 -4.67796e+04 2.94308e+02 -5.80074e+02 Constr. rmsd 2.97593e-06 DD step 1101999 vol min/aver 0.303 load imb.: force 9.6% pme mesh/force 1.117 Step Time 1102000 2204.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58827e+03 2.43689e+04 1.77315e+04 1.77046e+02 3.39460e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65315e+04 -1.89737e+03 -2.59741e+05 6.10210e+02 -1.44236e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53663e+04 -8.88697e+04 -4.67909e+04 2.96352e+02 -3.59196e+02 Constr. rmsd 3.03400e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1102999 vol min/aver 0.285! load imb.: force 10.1% pme mesh/force 1.089 Step Time 1103000 2206.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40037e+03 2.41467e+04 1.77331e+04 1.99845e+02 3.44244e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65294e+04 -1.85204e+03 -2.59267e+05 6.11767e+02 -1.44056e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50334e+04 -8.90221e+04 -4.67778e+04 2.94571e+02 -4.22357e+01 Constr. rmsd 3.10202e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1103999 vol min/aver 0.293! load imb.: force 8.6% pme mesh/force 1.099 Step Time 1104000 2208.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59846e+03 2.45033e+04 1.78149e+04 1.67451e+02 3.45410e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64485e+04 -1.71841e+03 -2.59420e+05 6.02143e+02 -1.43550e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50450e+04 -8.85048e+04 -4.66783e+04 2.94633e+02 -2.10331e+02 Constr. rmsd 2.90309e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1104999 vol min/aver 0.300! load imb.: force 11.8% pme mesh/force 1.113 Step Time 1105000 2210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43241e+03 2.42226e+04 1.80355e+04 1.67891e+02 3.42086e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64107e+04 -2.34846e+03 -2.58866e+05 6.04417e+02 -1.43920e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51406e+04 -8.87791e+04 -4.66397e+04 2.95144e+02 1.31686e+02 Constr. rmsd 2.88196e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1105999 vol min/aver 0.305! load imb.: force 11.8% pme mesh/force 1.109 Step Time 1106000 2212.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72319e+03 2.43359e+04 1.79365e+04 1.87679e+02 3.36743e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66145e+04 -2.46017e+03 -2.58655e+05 6.34032e+02 -1.43316e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55612e+04 -8.77548e+04 -4.65612e+04 2.97396e+02 1.11190e+01 Constr. rmsd 3.06224e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1106999 vol min/aver 0.316! load imb.: force 10.6% pme mesh/force 1.090 Step Time 1107000 2214.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46811e+03 2.40821e+04 1.78734e+04 1.67312e+02 3.43452e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64149e+04 -2.14367e+03 -2.58713e+05 6.43635e+02 -1.43773e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60589e+04 -8.77137e+04 -4.66515e+04 3.00060e+02 -2.52604e+02 Constr. rmsd 3.05933e-06 DD step 1107999 vol min/aver 0.296 load imb.: force 12.1% pme mesh/force 1.125 Step Time 1108000 2216.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45469e+03 2.45241e+04 1.76185e+04 1.86446e+02 3.36176e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64229e+04 -2.04456e+03 -2.59666e+05 6.17914e+02 -1.44524e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51503e+04 -8.93740e+04 -4.64260e+04 2.95196e+02 -3.95658e+02 Constr. rmsd 3.02876e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1108999 vol min/aver 0.290! load imb.: force 8.4% pme mesh/force 1.125 Step Time 1109000 2218.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46576e+03 2.46850e+04 1.78132e+04 1.60237e+02 3.49795e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64444e+04 -2.16262e+03 -2.59199e+05 6.10274e+02 -1.43685e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47256e+04 -8.89592e+04 -4.63164e+04 2.92923e+02 2.43852e+02 Constr. rmsd 3.08595e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1109999 vol min/aver 0.295! load imb.: force 9.5% pme mesh/force 1.137 Step Time 1110000 2220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38129e+03 2.38483e+04 1.78911e+04 1.95516e+02 3.37197e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63728e+04 -1.74898e+03 -2.59838e+05 5.95020e+02 -1.44931e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52762e+04 -8.96544e+04 -4.63515e+04 2.95870e+02 2.75092e+02 Constr. rmsd 2.91096e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1110999 vol min/aver 0.293! load imb.: force 8.2% pme mesh/force 1.083 Step Time 1111000 2222.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55509e+03 2.41843e+04 1.78799e+04 1.59890e+02 3.31938e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66289e+04 -2.02619e+03 -2.59588e+05 6.35650e+02 -1.44251e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47477e+04 -8.95030e+04 -4.64567e+04 2.93041e+02 -1.25419e+02 Constr. rmsd 3.07621e-06 DD step 1111999 vol min/aver 0.288 load imb.: force 10.5% pme mesh/force 1.095 Step Time 1112000 2224.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41404e+03 2.40801e+04 1.79432e+04 2.06408e+02 3.50291e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65028e+04 -1.47706e+03 -2.59769e+05 6.06576e+02 -1.43990e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57668e+04 -8.82232e+04 -4.64397e+04 2.98496e+02 7.91440e+02 Constr. rmsd 2.85896e-06 DD step 1112999 vol min/aver 0.304 load imb.: force 10.3% pme mesh/force 1.095 Step Time 1113000 2226.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45129e+03 2.42522e+04 1.78819e+04 1.89568e+02 3.47695e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64530e+04 -2.62716e+03 -2.58691e+05 6.23932e+02 -1.43989e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57720e+04 -8.82174e+04 -4.63382e+04 2.98524e+02 2.46889e+02 Constr. rmsd 2.86460e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1113999 vol min/aver 0.321! load imb.: force 10.9% pme mesh/force 1.109 Step Time 1114000 2228.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57099e+03 2.38812e+04 1.78861e+04 2.13353e+02 3.50761e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66114e+04 -1.96349e+03 -2.60003e+05 5.90326e+02 -1.44706e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49342e+04 -8.97715e+04 -4.62007e+04 2.94039e+02 3.55299e+02 Constr. rmsd 2.94050e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1114999 vol min/aver 0.308! load imb.: force 10.1% pme mesh/force 1.113 Step Time 1115000 2230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46136e+03 2.43716e+04 1.78555e+04 1.89507e+02 3.49655e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64884e+04 -2.39265e+03 -2.59418e+05 6.38776e+02 -1.44309e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47137e+04 -8.95955e+04 -4.61236e+04 2.92859e+02 -6.07892e+01 Constr. rmsd 2.87779e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1115999 vol min/aver 0.284! load imb.: force 10.0% pme mesh/force 1.145 Step Time 1116000 2232.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33867e+03 2.46068e+04 1.78964e+04 1.79260e+02 3.51548e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61616e+04 -2.45903e+03 -2.58997e+05 6.30387e+02 -1.44127e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56013e+04 -8.85261e+04 -4.61081e+04 2.97610e+02 3.21306e+02 Constr. rmsd 3.03795e-06 DD step 1116999 vol min/aver 0.308 load imb.: force 9.9% pme mesh/force 1.113 Step Time 1117000 2234.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40568e+03 2.44136e+04 1.77768e+04 1.95233e+02 3.54420e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64354e+04 -2.84766e+03 -2.58856e+05 5.75707e+02 -1.44357e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60239e+04 -8.83332e+04 -4.60301e+04 2.99872e+02 6.67713e+01 Constr. rmsd 3.13293e-06 DD step 1117999 vol min/aver 0.311 load imb.: force 12.3% pme mesh/force 1.144 Step Time 1118000 2236.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49823e+03 2.45199e+04 1.77123e+04 2.07220e+02 3.36346e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63847e+04 -2.78494e+03 -2.59255e+05 5.83338e+02 -1.44771e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57865e+04 -8.89843e+04 -4.60351e+04 2.98602e+02 -3.58005e+02 Constr. rmsd 2.97806e-06 DD step 1118999 vol min/aver 0.303 load imb.: force 8.0% pme mesh/force 1.134 Step Time 1119000 2238.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41442e+03 2.47099e+04 1.79198e+04 1.96519e+02 3.55537e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61444e+04 -2.84360e+03 -2.58607e+05 6.31638e+02 -1.43879e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50940e+04 -8.87848e+04 -4.60133e+04 2.94895e+02 3.82056e+01 Constr. rmsd 2.89148e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1119999 vol min/aver 0.300! load imb.: force 9.7% pme mesh/force 1.123 Step Time 1120000 2240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59896e+03 2.42776e+04 1.77200e+04 1.65894e+02 3.45928e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62659e+04 -2.43340e+03 -2.59041e+05 6.03363e+02 -1.44384e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43015e+04 -9.00822e+04 -4.60116e+04 2.90653e+02 -5.49856e+02 Constr. rmsd 2.89261e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1120999 vol min/aver 0.313! load imb.: force 7.3% pme mesh/force 1.125 Step Time 1121000 2242.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45292e+03 2.46349e+04 1.79149e+04 1.94238e+02 3.58805e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63590e+04 -1.85567e+03 -2.59563e+05 6.13814e+02 -1.43661e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53318e+04 -8.83291e+04 -4.60955e+04 2.96168e+02 1.79108e+02 Constr. rmsd 3.05886e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1121999 vol min/aver 0.300! load imb.: force 9.4% pme mesh/force 1.151 Step Time 1122000 2244.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59750e+03 2.43911e+04 1.79210e+04 1.68241e+02 3.42840e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63863e+04 -1.84396e+03 -2.59887e+05 6.04115e+02 -1.44235e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49034e+04 -8.93314e+04 -4.59652e+04 2.93874e+02 4.01143e+02 Constr. rmsd 2.96134e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1122999 vol min/aver 0.290! load imb.: force 7.0% pme mesh/force 1.119 Step Time 1123000 2246.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65372e+03 2.39442e+04 1.79184e+04 2.02954e+02 3.56722e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65808e+04 -1.61200e+03 -2.60420e+05 5.86490e+02 -1.44578e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53939e+04 -8.91846e+04 -4.58184e+04 2.96500e+02 5.15058e+02 Constr. rmsd 3.00826e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1123999 vol min/aver 0.294! load imb.: force 10.0% pme mesh/force 1.105 Step Time 1124000 2248.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64435e+03 2.41856e+04 1.78547e+04 1.76902e+02 3.42403e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64599e+04 -2.42348e+03 -2.59458e+05 5.99672e+02 -1.44536e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45235e+04 -9.00124e+04 -4.57498e+04 2.91841e+02 -2.01921e+02 Constr. rmsd 2.97987e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1124999 vol min/aver 0.295! load imb.: force 9.6% pme mesh/force 1.131 Step Time 1125000 2250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49681e+03 2.44299e+04 1.79299e+04 1.93716e+02 3.45073e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65706e+04 -2.61624e+03 -2.58570e+05 6.41055e+02 -1.43474e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54178e+04 -8.80558e+04 -4.58884e+04 2.96628e+02 -1.28047e+02 Constr. rmsd 3.24672e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1125999 vol min/aver 0.293! load imb.: force 7.9% pme mesh/force 1.136 Step Time 1126000 2252.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35453e+03 2.44276e+04 1.78902e+04 2.03741e+02 3.37914e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65407e+04 -2.05896e+03 -2.59641e+05 6.18268e+02 -1.44286e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56715e+04 -8.86146e+04 -4.57620e+04 2.97986e+02 -1.95953e+02 Constr. rmsd 3.13698e-06 DD step 1126999 vol min/aver 0.275 load imb.: force 13.1% pme mesh/force 1.127 Step Time 1127000 2254.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42043e+03 2.43353e+04 1.79171e+04 1.84639e+02 3.47168e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67081e+04 -2.29877e+03 -2.59215e+05 6.37868e+02 -1.43839e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51862e+04 -8.86527e+04 -4.55580e+04 2.95388e+02 4.04369e+02 Constr. rmsd 2.90779e-06 DD step 1127999 vol min/aver 0.270 load imb.: force 10.3% pme mesh/force 1.139 Step Time 1128000 2256.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50746e+03 2.45956e+04 1.78329e+04 1.81824e+02 3.31410e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66900e+04 -2.09205e+03 -2.60149e+05 6.28140e+02 -1.44491e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50398e+04 -8.94511e+04 -4.56546e+04 2.94605e+02 3.58516e+02 Constr. rmsd 3.06483e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1128999 vol min/aver 0.297! load imb.: force 9.8% pme mesh/force 1.147 Step Time 1129000 2258.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55996e+03 2.40273e+04 1.79294e+04 2.11781e+02 3.45374e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66373e+04 -2.07029e+03 -2.59860e+05 5.99315e+02 -1.44511e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49991e+04 -8.95124e+04 -4.55143e+04 2.94387e+02 2.02175e+02 Constr. rmsd 2.97682e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1129999 vol min/aver 0.294! load imb.: force 10.7% pme mesh/force 1.151 Step Time 1130000 2260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41496e+03 2.38475e+04 1.79616e+04 1.51274e+02 3.42248e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67573e+04 -2.38166e+03 -2.59378e+05 6.30437e+02 -1.44574e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51234e+04 -8.94510e+04 -4.55990e+04 2.95052e+02 3.96598e+02 Constr. rmsd 3.07388e-06 DD step 1130999 vol min/aver 0.303 load imb.: force 12.2% pme mesh/force 1.106 Step Time 1131000 2262.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56007e+03 2.42433e+04 1.78516e+04 1.92077e+02 3.45857e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64833e+04 -1.89341e+03 -2.59953e+05 6.32386e+02 -1.44425e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51161e+04 -8.93090e+04 -4.56692e+04 2.95013e+02 -1.76756e+02 Constr. rmsd 3.02045e-06 DD step 1131999 vol min/aver 0.293 load imb.: force 10.7% pme mesh/force 1.144 Step Time 1132000 2264.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43423e+03 2.45620e+04 1.78052e+04 1.85732e+02 3.44956e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63214e+04 -2.22000e+03 -2.58978e+05 5.99972e+02 -1.43840e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54765e+04 -8.83636e+04 -4.57153e+04 2.96942e+02 2.96411e+02 Constr. rmsd 2.82352e-06 DD step 1132999 vol min/aver 0.299 load imb.: force 10.1% pme mesh/force 1.140 Step Time 1133000 2266.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53480e+03 2.46603e+04 1.79325e+04 2.42336e+02 3.36341e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63282e+04 -2.03729e+03 -2.57839e+05 6.04013e+02 -1.42210e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53678e+04 -8.68426e+04 -4.56914e+04 2.96360e+02 -5.00732e+02 Constr. rmsd 3.14723e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1133999 vol min/aver 0.299! load imb.: force 12.3% pme mesh/force 1.121 Step Time 1134000 2268.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51840e+03 2.45787e+04 1.79956e+04 2.04270e+02 3.36170e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64250e+04 -2.57107e+03 -2.58264e+05 6.35114e+02 -1.43116e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58661e+04 -8.72498e+04 -4.55681e+04 2.99027e+02 -3.46016e+02 Constr. rmsd 3.11574e-06 DD step 1134999 vol min/aver 0.274 load imb.: force 14.1% pme mesh/force 1.144 Step Time 1135000 2270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58741e+03 2.43354e+04 1.78924e+04 2.29055e+02 3.30595e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62239e+04 -1.83472e+03 -2.58776e+05 6.15900e+02 -1.43421e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58477e+04 -8.75732e+04 -4.56964e+04 2.98929e+02 -2.52988e+02 Constr. rmsd 3.09490e-06 DD step 1135999 vol min/aver 0.285 load imb.: force 8.5% pme mesh/force 1.148 Step Time 1136000 2272.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51364e+03 2.42162e+04 1.79266e+04 1.77060e+02 3.45204e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63647e+04 -2.77321e+03 -2.58868e+05 5.82688e+02 -1.44408e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54216e+04 -8.89867e+04 -4.54401e+04 2.96648e+02 -3.16192e+02 Constr. rmsd 2.98216e-06 DD step 1136999 vol min/aver 0.301 load imb.: force 8.8% pme mesh/force 1.127 Step Time 1137000 2274.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48154e+03 2.45218e+04 1.79854e+04 1.88412e+02 3.41943e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62537e+04 -1.96260e+03 -2.59604e+05 5.89193e+02 -1.44127e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56860e+04 -8.84408e+04 -4.53948e+04 2.98063e+02 -2.41960e+02 Constr. rmsd 2.96406e-06 DD step 1137999 vol min/aver 0.301 load imb.: force 9.7% pme mesh/force 1.125 Step Time 1138000 2276.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50503e+03 2.43782e+04 1.78253e+04 1.80460e+02 3.41234e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65352e+04 -2.61816e+03 -2.58666e+05 6.34842e+02 -1.43813e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57313e+04 -8.80816e+04 -4.53578e+04 2.98306e+02 8.70519e+00 Constr. rmsd 3.21787e-06 DD step 1138999 vol min/aver 0.286 load imb.: force 8.1% pme mesh/force 1.138 Step Time 1139000 2278.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59491e+03 2.46635e+04 1.79563e+04 2.01895e+02 3.46118e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63942e+04 -2.07080e+03 -2.59383e+05 6.44870e+02 -1.43537e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52289e+04 -8.83082e+04 -4.53015e+04 2.95617e+02 2.37871e+02 Constr. rmsd 2.93871e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1139999 vol min/aver 0.296! load imb.: force 10.3% pme mesh/force 1.148 Step Time 1140000 2280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44717e+03 2.43236e+04 1.77823e+04 1.60072e+02 3.52722e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62943e+04 -1.68599e+03 -2.59816e+05 6.51963e+02 -1.44316e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51392e+04 -8.91766e+04 -4.53671e+04 2.95137e+02 3.47741e+02 Constr. rmsd 3.19528e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1140999 vol min/aver 0.311! load imb.: force 9.3% pme mesh/force 1.112 Step Time 1141000 2282.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22814e+03 2.45776e+04 1.78659e+04 1.76340e+02 3.47979e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63477e+04 -2.31097e+03 -2.59566e+05 6.34254e+02 -1.44567e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50334e+04 -8.95335e+04 -4.53526e+04 2.94570e+02 -4.34949e+01 Constr. rmsd 3.04557e-06 DD step 1141999 vol min/aver 0.302 load imb.: force 9.5% pme mesh/force 1.148 Step Time 1142000 2284.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60384e+03 2.44216e+04 1.78129e+04 2.03568e+02 3.40817e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64265e+04 -1.63342e+03 -2.60773e+05 6.41706e+02 -1.44888e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50603e+04 -8.98278e+04 -4.52843e+04 2.94714e+02 -1.17575e+02 Constr. rmsd 2.94506e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1142999 vol min/aver 0.296! load imb.: force 13.5% pme mesh/force 1.192 Step Time 1143000 2286.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52257e+03 2.43025e+04 1.77646e+04 1.77287e+02 3.40937e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63607e+04 -1.30819e+03 -2.61020e+05 5.62300e+02 -1.45229e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49500e+04 -9.02790e+04 -4.53816e+04 2.94124e+02 2.74493e+01 Constr. rmsd 2.96949e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1143999 vol min/aver 0.282! load imb.: force 8.8% pme mesh/force 1.131 Step Time 1144000 2288.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40836e+03 2.44041e+04 1.78472e+04 1.86982e+02 3.44873e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66433e+04 -1.57571e+03 -2.60757e+05 6.29222e+02 -1.44765e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52137e+04 -8.95516e+04 -4.53595e+04 2.95535e+02 2.63989e+02 Constr. rmsd 2.90620e-06 DD step 1144999 vol min/aver 0.300 load imb.: force 9.4% pme mesh/force 1.151 Step Time 1145000 2290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58882e+03 2.44093e+04 1.77956e+04 1.89606e+02 3.33039e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63408e+04 -1.97518e+03 -2.59608e+05 6.34983e+02 -1.44293e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55716e+04 -8.87219e+04 -4.52821e+04 2.97451e+02 -1.67758e+02 Constr. rmsd 3.07109e-06 DD step 1145999 vol min/aver 0.306 load imb.: force 9.9% pme mesh/force 1.101 Step Time 1146000 2292.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59066e+03 2.44726e+04 1.79412e+04 1.98041e+02 3.50589e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65251e+04 -1.62888e+03 -2.59707e+05 6.33568e+02 -1.43469e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53694e+04 -8.80999e+04 -4.51980e+04 2.96369e+02 1.36104e+01 Constr. rmsd 3.07649e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1146999 vol min/aver 0.318! load imb.: force 11.0% pme mesh/force 1.087 Step Time 1147000 2294.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50899e+03 2.41266e+04 1.79419e+04 1.89733e+02 3.48275e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65243e+04 -1.56921e+03 -2.60180e+05 6.61477e+02 -1.44313e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56780e+04 -8.86352e+04 -4.52469e+04 2.98021e+02 1.93041e+02 Constr. rmsd 3.00575e-06 DD step 1147999 vol min/aver 0.320 load imb.: force 9.6% pme mesh/force 1.143 Step Time 1148000 2296.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42387e+03 2.41193e+04 1.79483e+04 1.72762e+02 3.30970e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62744e+04 -2.32997e+03 -2.58959e+05 6.03206e+02 -1.44438e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57239e+04 -8.87139e+04 -4.51743e+04 2.98266e+02 1.55090e+02 Constr. rmsd 2.94894e-06 DD step 1148999 vol min/aver 0.296 load imb.: force 9.8% pme mesh/force 1.206 Step Time 1149000 2298.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67336e+03 2.38866e+04 1.77119e+04 1.64490e+02 3.46227e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65844e+04 -2.06140e+03 -2.59317e+05 5.88150e+02 -1.44307e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51920e+04 -8.91149e+04 -4.49962e+04 2.95419e+02 -4.32512e+01 Constr. rmsd 3.07156e-06 DD step 1149999 vol min/aver 0.292 load imb.: force 8.5% pme mesh/force 1.142 Step Time 1150000 2300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47700e+03 2.40764e+04 1.78869e+04 1.90013e+02 3.45031e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66409e+04 -2.09861e+03 -2.60051e+05 5.96390e+02 -1.44831e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49709e+04 -8.98604e+04 -4.49963e+04 2.94236e+02 2.36206e+02 Constr. rmsd 3.12289e-06 DD step 1150999 vol min/aver 0.291 load imb.: force 9.3% pme mesh/force 1.115 Step Time 1151000 2302.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42947e+03 2.47903e+04 1.78915e+04 2.06715e+02 3.38511e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62536e+04 -2.15842e+03 -2.59283e+05 6.60671e+02 -1.43824e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46745e+04 -8.91500e+04 -4.50046e+04 2.92649e+02 -1.55977e+02 Constr. rmsd 3.03786e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1151999 vol min/aver 0.248! load imb.: force 8.7% pme mesh/force 1.209 Step Time 1152000 2304.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66845e+03 2.44305e+04 1.79145e+04 1.84397e+02 3.42679e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63304e+04 -2.35881e+03 -2.59079e+05 6.10520e+02 -1.43872e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48557e+04 -8.90164e+04 -4.47497e+04 2.93619e+02 -8.24876e+01 Constr. rmsd 3.02398e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1152999 vol min/aver 0.268! load imb.: force 13.2% pme mesh/force 1.197 Step Time 1153000 2306.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43481e+03 2.45832e+04 1.77920e+04 2.12572e+02 3.41862e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64880e+04 -2.09542e+03 -2.59201e+05 6.13395e+02 -1.43754e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53941e+04 -8.83601e+04 -4.46343e+04 2.96501e+02 4.87350e+02 Constr. rmsd 2.95253e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1153999 vol min/aver 0.285! load imb.: force 9.5% pme mesh/force 1.116 Step Time 1154000 2308.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56670e+03 2.43865e+04 1.78087e+04 2.25885e+02 3.49281e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62872e+04 -2.03765e+03 -2.59382e+05 6.40480e+02 -1.44012e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57443e+04 -8.82674e+04 -4.45246e+04 2.98375e+02 2.79371e+02 Constr. rmsd 3.01158e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1154999 vol min/aver 0.270! load imb.: force 11.7% pme mesh/force 1.120 Step Time 1155000 2310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31832e+03 2.47247e+04 1.79696e+04 1.74823e+02 3.48538e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62964e+04 -2.87214e+03 -2.58751e+05 5.82398e+02 -1.44071e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53288e+04 -8.87426e+04 -4.46418e+04 2.96151e+02 2.16279e+02 Constr. rmsd 2.92460e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1155999 vol min/aver 0.267! load imb.: force 7.3% pme mesh/force 1.200 Step Time 1156000 2312.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47549e+03 2.47359e+04 1.78339e+04 1.45802e+02 3.39508e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63085e+04 -2.13201e+03 -2.59420e+05 6.40961e+02 -1.44017e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53383e+04 -8.86784e+04 -4.47106e+04 2.96202e+02 2.97537e+01 Constr. rmsd 2.96775e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1156999 vol min/aver 0.256! load imb.: force 11.5% pme mesh/force 1.114 Step Time 1157000 2314.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48297e+03 2.46375e+04 1.78197e+04 1.93105e+02 3.50766e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63098e+04 -2.35489e+03 -2.59209e+05 6.11883e+02 -1.44001e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55730e+04 -8.84282e+04 -4.46784e+04 2.97459e+02 1.79195e+02 Constr. rmsd 3.10153e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1157999 vol min/aver 0.290! load imb.: force 8.8% pme mesh/force 1.140 Step Time 1158000 2316.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39994e+03 2.45259e+04 1.78909e+04 1.75951e+02 3.39058e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63552e+04 -2.28558e+03 -2.59064e+05 6.07836e+02 -1.44003e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54787e+04 -8.85248e+04 -4.46120e+04 2.96954e+02 -7.95397e+01 Constr. rmsd 3.18071e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1158999 vol min/aver 0.300! load imb.: force 10.0% pme mesh/force 1.099 Step Time 1159000 2318.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49359e+03 2.41600e+04 1.77507e+04 1.65512e+02 3.36880e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63208e+04 -2.34322e+03 -2.59225e+05 6.47388e+02 -1.44661e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56952e+04 -8.89659e+04 -4.46233e+04 2.98113e+02 2.35506e+02 Constr. rmsd 2.97423e-06 DD step 1159999 vol min/aver 0.300 load imb.: force 8.5% pme mesh/force 1.187 Step Time 1160000 2320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47250e+03 2.43654e+04 1.76270e+04 1.92516e+02 3.36722e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63768e+04 -2.02868e+03 -2.59231e+05 6.55307e+02 -1.44203e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55025e+04 -8.87006e+04 -4.46382e+04 2.97082e+02 -3.95115e+02 Constr. rmsd 3.20117e-06 DD step 1160999 vol min/aver 0.305 load imb.: force 13.8% pme mesh/force 1.161 Step Time 1161000 2322.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48527e+03 2.45425e+04 1.79197e+04 2.16970e+02 3.38845e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61114e+04 -2.27224e+03 -2.59079e+05 6.16241e+02 -1.44070e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51115e+04 -8.89588e+04 -4.44441e+04 2.94989e+02 -3.40556e+02 Constr. rmsd 2.95179e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1161999 vol min/aver 0.294! load imb.: force 9.0% pme mesh/force 1.170 Step Time 1162000 2324.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44210e+03 2.43533e+04 1.80114e+04 1.55406e+02 3.46581e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62897e+04 -2.01756e+03 -2.58788e+05 6.24385e+02 -1.43464e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50131e+04 -8.84507e+04 -4.44037e+04 2.94462e+02 -2.66996e+01 Constr. rmsd 3.20718e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1162999 vol min/aver 0.303! load imb.: force 7.9% pme mesh/force 1.148 Step Time 1163000 2326.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47017e+03 2.42871e+04 1.79072e+04 1.96004e+02 3.39712e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65087e+04 -2.27668e+03 -2.59387e+05 5.88318e+02 -1.44310e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51029e+04 -8.92067e+04 -4.43408e+04 2.94942e+02 -1.73401e+02 Constr. rmsd 2.87398e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1163999 vol min/aver 0.311! load imb.: force 9.4% pme mesh/force 1.107 Step Time 1164000 2328.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46467e+03 2.41151e+04 1.79058e+04 1.96687e+02 3.40748e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66284e+04 -2.37376e+03 -2.58546e+05 6.38350e+02 -1.43564e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58262e+04 -8.77376e+04 -4.45264e+04 2.98814e+02 4.99774e+01 Constr. rmsd 2.95553e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1164999 vol min/aver 0.311! load imb.: force 10.2% pme mesh/force 1.060 Step Time 1165000 2330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55985e+03 2.42230e+04 1.78879e+04 1.79964e+02 3.41669e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62520e+04 -1.95333e+03 -2.59377e+05 6.77258e+02 -1.44134e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53391e+04 -8.87949e+04 -4.46009e+04 2.96207e+02 -7.92770e+01 Constr. rmsd 3.02083e-06 DD step 1165999 vol min/aver 0.312 load imb.: force 10.5% pme mesh/force 1.078 Step Time 1166000 2332.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56543e+03 2.39360e+04 1.78931e+04 1.54359e+02 3.46467e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66349e+04 -1.91842e+03 -2.59600e+05 6.53994e+02 -1.44216e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55759e+04 -8.86399e+04 -4.45057e+04 2.97474e+02 -2.78434e+02 Constr. rmsd 3.03638e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1166999 vol min/aver 0.308! load imb.: force 11.5% pme mesh/force 1.117 Step Time 1167000 2334.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45370e+03 2.43282e+04 1.77264e+04 1.85093e+02 3.29770e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62548e+04 -1.84422e+03 -2.59235e+05 6.75163e+02 -1.44158e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50933e+04 -8.90647e+04 -4.44688e+04 2.94891e+02 -4.01877e+02 Constr. rmsd 2.98011e-06 DD step 1167999 vol min/aver 0.313 load imb.: force 9.1% pme mesh/force 1.107 Step Time 1168000 2336.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26494e+03 2.41798e+04 1.78202e+04 2.19118e+02 3.44395e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64772e+04 -2.21353e+03 -2.59670e+05 6.30256e+02 -1.44848e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45952e+04 -9.02527e+04 -4.43223e+04 2.92225e+02 -2.34545e+01 Constr. rmsd 3.04014e-06 DD step 1168999 vol min/aver 0.284 load imb.: force 11.9% pme mesh/force 1.080 Step Time 1169000 2338.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39860e+03 2.44287e+04 1.78507e+04 1.68928e+02 3.34694e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65857e+04 -2.13807e+03 -2.59689e+05 6.07868e+02 -1.44440e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50764e+04 -8.93631e+04 -4.41698e+04 2.94801e+02 -2.36313e+02 Constr. rmsd 3.11486e-06 DD step 1169999 vol min/aver 0.279 load imb.: force 8.0% pme mesh/force 1.124 Step Time 1170000 2340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36096e+03 2.45544e+04 1.78126e+04 1.83800e+02 3.40814e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63787e+04 -1.98382e+03 -2.59562e+05 6.34051e+02 -1.44214e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53453e+04 -8.88682e+04 -4.41442e+04 2.96240e+02 2.13968e+02 Constr. rmsd 3.09654e-06 DD step 1170999 vol min/aver 0.276 load imb.: force 9.4% pme mesh/force 1.128 Step Time 1171000 2342.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39561e+03 2.42341e+04 1.80163e+04 1.61908e+02 3.49138e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63893e+04 -2.20668e+03 -2.58626e+05 6.52513e+02 -1.43491e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49984e+04 -8.84930e+04 -4.41958e+04 2.94383e+02 2.26095e+02 Constr. rmsd 3.00197e-06 DD step 1171999 vol min/aver 0.276 load imb.: force 9.4% pme mesh/force 1.145 Step Time 1172000 2344.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42938e+03 2.40289e+04 1.78933e+04 1.90270e+02 3.47139e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64369e+04 -1.74494e+03 -2.59793e+05 5.71537e+02 -1.44516e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53283e+04 -8.91878e+04 -4.41940e+04 2.96149e+02 1.83607e+02 Constr. rmsd 2.87208e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1172999 vol min/aver 0.264! load imb.: force 10.2% pme mesh/force 1.134 Step Time 1173000 2346.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42335e+03 2.45196e+04 1.76740e+04 1.43346e+02 3.38372e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64405e+04 -2.00284e+03 -2.60333e+05 6.27637e+02 -1.45124e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59124e+04 -8.92114e+04 -4.41115e+04 2.99275e+02 9.06122e+01 Constr. rmsd 3.03088e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1173999 vol min/aver 0.257! load imb.: force 8.1% pme mesh/force 1.152 Step Time 1174000 2348.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55971e+03 2.45591e+04 1.79723e+04 2.06528e+02 3.47676e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63211e+04 -2.09335e+03 -2.59236e+05 5.96828e+02 -1.43637e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51921e+04 -8.84452e+04 -4.40273e+04 2.95420e+02 -2.68646e+02 Constr. rmsd 3.15339e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1174999 vol min/aver 0.276! load imb.: force 11.4% pme mesh/force 1.145 Step Time 1175000 2350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33982e+03 2.42006e+04 1.78042e+04 2.16426e+02 3.33989e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62022e+04 -2.51404e+03 -2.59301e+05 5.89624e+02 -1.45122e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51602e+04 -8.99619e+04 -4.39691e+04 2.95249e+02 -6.16113e+02 Constr. rmsd 3.08719e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1175999 vol min/aver 0.296! load imb.: force 9.5% pme mesh/force 1.142 Step Time 1176000 2352.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63129e+03 2.46029e+04 1.76621e+04 2.15098e+02 3.33168e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62763e+04 -1.97132e+03 -2.59985e+05 5.96683e+02 -1.44640e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49779e+04 -8.96620e+04 -4.38472e+04 2.94273e+02 -4.23321e+02 Constr. rmsd 2.91197e-06 DD step 1176999 vol min/aver 0.280 load imb.: force 10.5% pme mesh/force 1.141 Step Time 1177000 2354.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36112e+03 2.42963e+04 1.78281e+04 1.85576e+02 3.37973e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63875e+04 -2.58097e+03 -2.59086e+05 6.44335e+02 -1.44584e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45313e+04 -9.00532e+04 -4.37612e+04 2.91883e+02 -3.59405e+02 Constr. rmsd 2.96187e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1177999 vol min/aver 0.307! load imb.: force 8.8% pme mesh/force 1.173 Step Time 1178000 2356.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37754e+03 2.44363e+04 1.79649e+04 2.09874e+02 3.43688e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61885e+04 -1.97872e+03 -2.60349e+05 6.55121e+02 -1.45059e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50682e+04 -8.99906e+04 -4.37372e+04 2.94757e+02 1.88342e+02 Constr. rmsd 3.01420e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1178999 vol min/aver 0.302! load imb.: force 11.5% pme mesh/force 1.122 Step Time 1179000 2358.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50019e+03 2.49764e+04 1.77409e+04 1.59091e+02 3.41778e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64231e+04 -2.61046e+03 -2.58960e+05 5.98870e+02 -1.43755e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50768e+04 -8.86779e+04 -4.36418e+04 2.94802e+02 -7.79083e+01 Constr. rmsd 2.78790e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1179999 vol min/aver 0.301! load imb.: force 8.6% pme mesh/force 1.104 Step Time 1180000 2360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63699e+03 2.49519e+04 1.79910e+04 1.74990e+02 3.38894e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62586e+04 -2.82230e+03 -2.58703e+05 6.29256e+02 -1.43493e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56666e+04 -8.78265e+04 -4.36973e+04 2.97960e+02 -3.59004e+02 Constr. rmsd 3.13559e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1180999 vol min/aver 0.302! load imb.: force 9.6% pme mesh/force 1.123 Step Time 1181000 2362.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54531e+03 2.47142e+04 1.79456e+04 2.22698e+02 3.39881e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60257e+04 -2.32660e+03 -2.59153e+05 5.94277e+02 -1.44033e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57969e+04 -8.82362e+04 -4.35831e+04 2.98657e+02 -1.68567e+02 Constr. rmsd 3.11461e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1181999 vol min/aver 0.308! load imb.: force 11.7% pme mesh/force 1.115 Step Time 1182000 2364.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44945e+03 2.44785e+04 1.79543e+04 1.99743e+02 3.57190e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64721e+04 -1.77013e+03 -2.60021e+05 6.66470e+02 -1.43998e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51757e+04 -8.88228e+04 -4.34813e+04 2.95332e+02 2.24521e+02 Constr. rmsd 2.97270e-06 DD step 1182999 vol min/aver 0.288 load imb.: force 22.4% pme mesh/force 1.037 Step Time 1183000 2366.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43864e+03 2.47404e+04 1.79153e+04 1.63180e+02 3.42833e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63082e+04 -2.10202e+03 -2.59092e+05 6.24855e+02 -1.43575e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54049e+04 -8.81706e+04 -4.34473e+04 2.96559e+02 1.96377e+02 Constr. rmsd 2.94173e-06 DD step 1183999 vol min/aver 0.299 load imb.: force 13.6% pme mesh/force 1.143 Step Time 1184000 2368.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57490e+03 2.43606e+04 1.77373e+04 1.60290e+02 3.35265e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63068e+04 -2.28569e+03 -2.59219e+05 5.92565e+02 -1.44419e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64894e+04 -8.79297e+04 -4.35139e+04 3.02364e+02 3.84369e+01 Constr. rmsd 3.18192e-06 DD step 1184999 vol min/aver 0.312 load imb.: force 8.5% pme mesh/force 1.128 Step Time 1185000 2370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54734e+03 2.43454e+04 1.78663e+04 1.94142e+02 3.46748e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64875e+04 -1.74963e+03 -2.59299e+05 6.53685e+02 -1.43487e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60010e+04 -8.74857e+04 -4.36037e+04 2.99750e+02 5.58227e+02 Constr. rmsd 3.09653e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1185999 vol min/aver 0.299! load imb.: force 12.6% pme mesh/force 1.131 Step Time 1186000 2372.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51154e+03 2.43934e+04 1.78892e+04 1.80718e+02 3.40161e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64726e+04 -1.89460e+03 -2.59063e+05 6.59767e+02 -1.43449e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57443e+04 -8.77045e+04 -4.35749e+04 2.98375e+02 3.02149e+01 Constr. rmsd 3.01567e-06 DD step 1186999 vol min/aver 0.297 load imb.: force 11.0% pme mesh/force 1.130 Step Time 1187000 2374.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46744e+03 2.43090e+04 1.77935e+04 2.10201e+02 3.66095e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64137e+04 -1.92183e+03 -2.59234e+05 6.04878e+02 -1.43696e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61047e+04 -8.75910e+04 -4.34688e+04 3.00305e+02 9.09286e+02 Constr. rmsd 2.97525e-06 DD step 1187999 vol min/aver 0.299 load imb.: force 11.3% pme mesh/force 1.118 Step Time 1188000 2376.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53639e+03 2.43226e+04 1.78888e+04 2.14419e+02 3.38992e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61944e+04 -2.29527e+03 -2.58970e+05 6.40039e+02 -1.44079e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57769e+04 -8.83020e+04 -4.36434e+04 2.98550e+02 3.47260e+02 Constr. rmsd 2.95232e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1188999 vol min/aver 0.272! load imb.: force 8.7% pme mesh/force 1.177 Step Time 1189000 2378.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56671e+03 2.41189e+04 1.81546e+04 1.72195e+02 3.60152e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62606e+04 -1.36800e+03 -2.59688e+05 6.58838e+02 -1.43523e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46132e+04 -8.89095e+04 -4.34359e+04 2.92321e+02 2.95276e+02 Constr. rmsd 2.96080e-06 DD step 1189999 vol min/aver 0.296 load imb.: force 11.8% pme mesh/force 1.120 Step Time 1190000 2380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60126e+03 2.42260e+04 1.78238e+04 1.97064e+02 3.29634e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61820e+04 -2.37825e+03 -2.58817e+05 6.03564e+02 -1.44265e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55433e+04 -8.87219e+04 -4.34852e+04 2.97299e+02 -3.21995e+02 Constr. rmsd 3.10938e-06 DD step 1190999 vol min/aver 0.298 load imb.: force 10.0% pme mesh/force 1.140 Step Time 1191000 2382.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67169e+03 2.47066e+04 1.77420e+04 1.80216e+02 3.45772e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62168e+04 -1.63499e+03 -2.59317e+05 6.43219e+02 -1.43334e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55660e+04 -8.77675e+04 -4.32952e+04 2.97421e+02 3.39276e+02 Constr. rmsd 2.94909e-06 DD step 1191999 vol min/aver 0.294 load imb.: force 11.3% pme mesh/force 1.097 Step Time 1192000 2384.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53821e+03 2.45048e+04 1.81164e+04 1.90463e+02 3.46783e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62367e+04 -3.00938e+03 -2.58231e+05 6.19931e+02 -1.43566e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57032e+04 -8.78631e+04 -4.32929e+04 2.98156e+02 -4.98634e+02 Constr. rmsd 3.04889e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1192999 vol min/aver 0.303! load imb.: force 9.7% pme mesh/force 1.176 Step Time 1193000 2386.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57319e+03 2.49355e+04 1.81338e+04 1.67375e+02 3.48479e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62306e+04 -2.01613e+03 -2.58560e+05 6.24582e+02 -1.42426e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63624e+04 -8.60639e+04 -4.33173e+04 3.01684e+02 -1.94546e+02 Constr. rmsd 3.06279e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1193999 vol min/aver 0.296! load imb.: force 13.2% pme mesh/force 1.140 Step Time 1194000 2388.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36924e+03 2.49634e+04 1.79488e+04 1.96191e+02 3.44853e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64120e+04 -2.48444e+03 -2.58479e+05 5.76980e+02 -1.43048e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50611e+04 -8.79869e+04 -4.32407e+04 2.94719e+02 1.87287e+01 Constr. rmsd 2.89148e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1194999 vol min/aver 0.306! load imb.: force 11.8% pme mesh/force 1.141 Step Time 1195000 2390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60381e+03 2.45044e+04 1.80133e+04 2.14980e+02 3.33776e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60985e+04 -2.72152e+03 -2.57918e+05 6.14205e+02 -1.43253e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58280e+04 -8.74249e+04 -4.32282e+04 2.98824e+02 1.88144e+02 Constr. rmsd 2.85668e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1195999 vol min/aver 0.284! load imb.: force 16.2% pme mesh/force 1.114 Step Time 1196000 2392.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.78729e+03 2.41467e+04 1.80514e+04 2.00338e+02 3.49192e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61117e+04 -2.79747e+03 -2.57802e+05 5.84185e+02 -1.43226e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56738e+04 -8.75525e+04 -4.32881e+04 2.97998e+02 -4.52692e+02 Constr. rmsd 3.10010e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1196999 vol min/aver 0.304! load imb.: force 12.0% pme mesh/force 1.122 Step Time 1197000 2394.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41643e+03 2.43945e+04 1.80559e+04 1.90046e+02 3.54840e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64247e+04 -2.42296e+03 -2.58057e+05 5.95836e+02 -1.42854e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63367e+04 -8.65177e+04 -4.33432e+04 3.01546e+02 3.80123e+02 Constr. rmsd 3.01079e-06 DD step 1197999 vol min/aver 0.305 load imb.: force 10.0% pme mesh/force 1.136 Step Time 1198000 2396.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58105e+03 2.47945e+04 1.80193e+04 2.03961e+02 3.43882e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61620e+04 -2.49186e+03 -2.58220e+05 6.06431e+02 -1.42905e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59699e+04 -8.69355e+04 -4.32540e+04 2.99583e+02 -3.25159e+02 Constr. rmsd 3.04203e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1198999 vol min/aver 0.307! load imb.: force 9.0% pme mesh/force 1.117 Step Time 1199000 2398.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51658e+03 2.44397e+04 1.79607e+04 1.82764e+02 3.49518e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61380e+04 -2.08768e+03 -2.59128e+05 5.84976e+02 -1.43898e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52191e+04 -8.86785e+04 -4.31837e+04 2.95564e+02 -1.10777e+02 Constr. rmsd 2.90258e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1199999 vol min/aver 0.302! load imb.: force 10.1% pme mesh/force 1.096 Step Time 1200000 2400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50332e+03 2.42063e+04 1.77568e+04 1.73170e+02 3.43711e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63704e+04 -2.08537e+03 -2.59438e+05 6.14354e+02 -1.44462e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49129e+04 -8.95495e+04 -4.31893e+04 2.93925e+02 1.55378e+02 Constr. rmsd 2.85522e-06 DD step 1200999 vol min/aver 0.301 load imb.: force 10.7% pme mesh/force 1.127 Step Time 1201000 2402.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49240e+03 2.45404e+04 1.78943e+04 1.87492e+02 3.41588e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59724e+04 -2.20951e+03 -2.59012e+05 5.98700e+02 -1.44120e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51688e+04 -8.89514e+04 -4.30488e+04 2.95295e+02 -9.91276e+01 Constr. rmsd 2.94700e-06 DD step 1201999 vol min/aver 0.287 load imb.: force 11.8% pme mesh/force 1.168 Step Time 1202000 2404.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41667e+03 2.46217e+04 1.80565e+04 1.83078e+02 3.45652e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59544e+04 -2.04769e+03 -2.59013e+05 6.31131e+02 -1.43741e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49083e+04 -8.88324e+04 -4.30365e+04 2.93901e+02 -1.45228e+02 Constr. rmsd 2.97642e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1202999 vol min/aver 0.273! load imb.: force 10.0% pme mesh/force 1.139 Step Time 1203000 2406.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46893e+03 2.41361e+04 1.78863e+04 1.94429e+02 3.51718e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61835e+04 -1.75777e+03 -2.59470e+05 6.03585e+02 -1.44238e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53591e+04 -8.88786e+04 -4.30902e+04 2.96314e+02 3.65651e+02 Constr. rmsd 3.10807e-06 DD step 1203999 vol min/aver 0.274 load imb.: force 9.2% pme mesh/force 1.149 Step Time 1204000 2408.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56263e+03 2.41506e+04 1.80365e+04 1.88860e+02 3.55532e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61856e+04 -2.02140e+03 -2.59449e+05 6.22106e+02 -1.44169e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48263e+04 -8.93428e+04 -4.30009e+04 2.93462e+02 8.57691e+00 Constr. rmsd 3.01411e-06 DD step 1204999 vol min/aver 0.298 load imb.: force 10.0% pme mesh/force 1.098 Step Time 1205000 2410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61451e+03 2.46071e+04 1.81029e+04 1.80882e+02 3.46607e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59799e+04 -2.67241e+03 -2.58165e+05 6.56255e+02 -1.43230e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56273e+04 -8.76023e+04 -4.27967e+04 2.97749e+02 -2.56263e+01 Constr. rmsd 2.99054e-06 DD step 1205999 vol min/aver 0.304 load imb.: force 10.2% pme mesh/force 1.138 Step Time 1206000 2412.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50591e+03 2.41337e+04 1.78748e+04 2.08426e+02 3.47510e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60749e+04 -1.95317e+03 -2.59065e+05 5.97095e+02 -1.44148e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52910e+04 -8.88574e+04 -4.28111e+04 2.95949e+02 2.98215e+01 Constr. rmsd 3.04487e-06 DD step 1206999 vol min/aver 0.306 load imb.: force 11.1% pme mesh/force 1.128 Step Time 1207000 2414.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61055e+03 2.42113e+04 1.80100e+04 1.74938e+02 3.54982e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59960e+04 -2.25013e+03 -2.59230e+05 5.86020e+02 -1.44341e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57272e+04 -8.86143e+04 -4.27107e+04 2.98284e+02 5.55998e+02 Constr. rmsd 3.00728e-06 DD step 1207999 vol min/aver 0.295 load imb.: force 10.5% pme mesh/force 1.155 Step Time 1208000 2416.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58606e+03 2.43523e+04 1.79381e+04 1.85557e+02 3.42284e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58760e+04 -1.83762e+03 -2.59299e+05 5.80429e+02 -1.44195e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46480e+04 -8.95472e+04 -4.27032e+04 2.92508e+02 1.91346e+02 Constr. rmsd 3.06076e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1208999 vol min/aver 0.298! load imb.: force 10.9% pme mesh/force 1.139 Step Time 1209000 2418.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36350e+03 2.41136e+04 1.80491e+04 1.92537e+02 3.43620e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61857e+04 -1.94265e+03 -2.59272e+05 6.48717e+02 -1.44225e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49909e+04 -8.92344e+04 -4.26989e+04 2.94343e+02 4.61814e+02 Constr. rmsd 2.96897e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1209999 vol min/aver 0.287! load imb.: force 10.4% pme mesh/force 1.142 Step Time 1210000 2420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46181e+03 2.42108e+04 1.78337e+04 2.15845e+02 3.39396e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61958e+04 -2.55905e+03 -2.59023e+05 6.05800e+02 -1.44664e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52155e+04 -8.94484e+04 -4.28706e+04 2.95545e+02 -2.16820e+02 Constr. rmsd 2.98014e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1210999 vol min/aver 0.275! load imb.: force 10.4% pme mesh/force 1.174 Step Time 1211000 2422.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58083e+03 2.42563e+04 1.77547e+04 1.86993e+02 3.37127e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61356e+04 -2.37151e+03 -2.58764e+05 6.79073e+02 -1.44170e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51236e+04 -8.90468e+04 -4.28540e+04 2.95053e+02 -6.78834e+02 Constr. rmsd 2.94095e-06 DD step 1211999 vol min/aver 0.280 load imb.: force 8.7% pme mesh/force 1.146 Step Time 1212000 2424.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44669e+03 2.44890e+04 1.79328e+04 1.84723e+02 3.42009e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60159e+04 -2.46197e+03 -2.59127e+05 5.99471e+02 -1.44500e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44529e+04 -9.00475e+04 -4.26123e+04 2.91463e+02 1.89887e+02 Constr. rmsd 2.92239e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1212999 vol min/aver 0.294! load imb.: force 8.6% pme mesh/force 1.192 Step Time 1213000 2426.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40611e+03 2.40573e+04 1.79535e+04 1.87795e+02 3.49598e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58820e+04 -1.54621e+03 -2.59955e+05 5.81343e+02 -1.44938e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49322e+04 -9.00055e+04 -4.26252e+04 2.94028e+02 3.64993e+02 Constr. rmsd 3.07168e-06 DD step 1213999 vol min/aver 0.284 load imb.: force 9.5% pme mesh/force 1.200 Step Time 1214000 2428.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54117e+03 2.44994e+04 1.78780e+04 2.01767e+02 3.48864e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59667e+04 -2.48849e+03 -2.58227e+05 5.82510e+02 -1.43557e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54280e+04 -8.81294e+04 -4.26792e+04 2.96682e+02 -3.19160e+02 Constr. rmsd 2.99921e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1214999 vol min/aver 0.287! load imb.: force 11.3% pme mesh/force 1.174 Step Time 1215000 2430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57906e+03 2.45118e+04 1.79464e+04 1.77402e+02 3.38701e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58419e+04 -2.17110e+03 -2.58795e+05 6.15992e+02 -1.43907e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55436e+04 -8.83630e+04 -4.26045e+04 2.97301e+02 -1.63381e+01 Constr. rmsd 3.06879e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1215999 vol min/aver 0.312! load imb.: force 9.9% pme mesh/force 1.154 Step Time 1216000 2432.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61307e+03 2.43951e+04 1.79480e+04 1.84840e+02 3.37398e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60853e+04 -2.00831e+03 -2.59648e+05 6.24044e+02 -1.44432e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55926e+04 -8.88394e+04 -4.24927e+04 2.97563e+02 3.00799e+01 Constr. rmsd 3.00268e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1216999 vol min/aver 0.305! load imb.: force 10.4% pme mesh/force 1.159 Step Time 1217000 2434.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58376e+03 2.44867e+04 1.78214e+04 1.76222e+02 3.49945e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62966e+04 -1.53375e+03 -2.59566e+05 5.95711e+02 -1.43640e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54825e+04 -8.81572e+04 -4.24151e+04 2.96974e+02 4.48088e+02 Constr. rmsd 3.10895e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1217999 vol min/aver 0.315! load imb.: force 12.6% pme mesh/force 1.166 Step Time 1218000 2436.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46593e+03 2.42677e+04 1.77878e+04 1.73760e+02 3.58040e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63610e+04 -1.78357e+03 -2.60263e+05 6.02752e+02 -1.44807e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45995e+04 -9.02073e+04 -4.22957e+04 2.92248e+02 4.26404e+02 Constr. rmsd 3.02342e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1218999 vol min/aver 0.291! load imb.: force 11.7% pme mesh/force 1.156 Step Time 1219000 2438.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52128e+03 2.35832e+04 1.78638e+04 1.68656e+02 3.58536e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63414e+04 -1.77148e+03 -2.60224e+05 6.00787e+02 -1.45331e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49315e+04 -9.03991e+04 -4.23148e+04 2.94025e+02 -1.28977e+02 Constr. rmsd 3.07360e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1219999 vol min/aver 0.296! load imb.: force 10.6% pme mesh/force 1.113 Step Time 1220000 2440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45539e+03 2.42397e+04 1.79042e+04 1.79125e+02 3.38157e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61555e+04 -1.78818e+03 -2.60094e+05 5.97412e+02 -1.44969e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55709e+04 -8.93985e+04 -4.22455e+04 2.97447e+02 4.71799e+02 Constr. rmsd 2.98151e-06 DD step 1220999 vol min/aver 0.310 load imb.: force 10.5% pme mesh/force 1.147 Step Time 1221000 2442.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65993e+03 2.42344e+04 1.77560e+04 2.09288e+02 3.40623e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63268e+04 -2.22679e+03 -2.59090e+05 6.06759e+02 -1.44117e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56786e+04 -8.84385e+04 -4.21805e+04 2.98024e+02 -9.17330e+01 Constr. rmsd 3.05765e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1221999 vol min/aver 0.311! load imb.: force 10.3% pme mesh/force 1.129 Step Time 1222000 2444.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38824e+03 2.41858e+04 1.78387e+04 1.63675e+02 3.48143e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63164e+04 -2.81225e+03 -2.58600e+05 6.41464e+02 -1.44397e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55733e+04 -8.88235e+04 -4.22371e+04 2.97460e+02 -1.37747e+02 Constr. rmsd 3.14439e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1222999 vol min/aver 0.308! load imb.: force 11.8% pme mesh/force 1.175 Step Time 1223000 2446.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71847e+03 2.43732e+04 1.79953e+04 2.07122e+02 3.36988e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56771e+04 -1.62520e+03 -2.59580e+05 6.37670e+02 -1.44226e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55074e+04 -8.87188e+04 -4.22239e+04 2.97108e+02 -2.70794e+02 Constr. rmsd 3.07773e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1223999 vol min/aver 0.292! load imb.: force 10.3% pme mesh/force 1.137 Step Time 1224000 2448.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39700e+03 2.43364e+04 1.77199e+04 1.83700e+02 3.47060e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64943e+04 -2.40297e+03 -2.59191e+05 6.45419e+02 -1.44346e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53386e+04 -8.90076e+04 -4.23152e+04 2.96204e+02 1.43132e+02 Constr. rmsd 3.07008e-06 DD step 1224999 vol min/aver 0.287 load imb.: force 10.8% pme mesh/force 1.095 Step Time 1225000 2450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54870e+03 2.45949e+04 1.79413e+04 2.00800e+02 3.36908e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61560e+04 -2.45945e+03 -2.59290e+05 6.12554e+02 -1.44327e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43998e+04 -8.99268e+04 -4.21712e+04 2.91179e+02 -4.94978e+02 Constr. rmsd 2.82921e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1225999 vol min/aver 0.306! load imb.: force 8.4% pme mesh/force 1.167 Step Time 1226000 2452.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56040e+03 2.42335e+04 1.78075e+04 1.99009e+02 3.44908e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62720e+04 -2.24338e+03 -2.59439e+05 6.30723e+02 -1.44530e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43580e+04 -9.01719e+04 -4.21207e+04 2.90955e+02 -1.33593e+02 Constr. rmsd 2.88358e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1226999 vol min/aver 0.287! load imb.: force 9.8% pme mesh/force 1.116 Step Time 1227000 2454.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43132e+03 2.43007e+04 1.78631e+04 2.19299e+02 3.45381e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62494e+04 -1.86517e+03 -2.59776e+05 6.61651e+02 -1.44462e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47948e+04 -8.96668e+04 -4.20892e+04 2.93293e+02 -4.11122e+01 Constr. rmsd 2.94525e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1227999 vol min/aver 0.297! load imb.: force 14.1% pme mesh/force 1.119 Step Time 1228000 2456.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.20169e+03 2.43553e+04 1.78363e+04 1.80738e+02 3.46337e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64917e+04 -1.44616e+03 -2.60284e+05 6.34826e+02 -1.44566e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59055e+04 -8.86607e+04 -4.19741e+04 2.99238e+02 5.46246e+02 Constr. rmsd 2.96502e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1228999 vol min/aver 0.281! load imb.: force 12.0% pme mesh/force 1.143 Step Time 1229000 2458.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47667e+03 2.46231e+04 1.78845e+04 1.98565e+02 3.43237e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60506e+04 -2.21494e+03 -2.58850e+05 5.89984e+02 -1.43809e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50375e+04 -8.87713e+04 -4.19176e+04 2.94592e+02 -3.14845e+02 Constr. rmsd 3.05262e-06 DD step 1229999 vol min/aver 0.295 load imb.: force 11.2% pme mesh/force 1.102 Step Time 1230000 2460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35900e+03 2.39332e+04 1.78374e+04 2.13321e+02 3.48376e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65685e+04 -1.78924e+03 -2.60715e+05 5.96630e+02 -1.45512e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55242e+04 -8.99881e+04 -4.18453e+04 2.97197e+02 5.95157e+02 Constr. rmsd 3.04297e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1230999 vol min/aver 0.301! load imb.: force 9.7% pme mesh/force 1.127 Step Time 1231000 2462.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55664e+03 2.42251e+04 1.79916e+04 1.84153e+02 3.42415e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63385e+04 -2.38620e+03 -2.59665e+05 6.24353e+02 -1.44707e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46764e+04 -9.00306e+04 -4.17785e+04 2.92659e+02 -4.60994e+02 Constr. rmsd 2.87855e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1231999 vol min/aver 0.299! load imb.: force 11.6% pme mesh/force 1.083 Step Time 1232000 2464.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40369e+03 2.38752e+04 1.79114e+04 1.76405e+02 3.47867e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64136e+04 -2.18923e+03 -2.60137e+05 6.14511e+02 -1.45452e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50132e+04 -9.04390e+04 -4.16656e+04 2.94462e+02 -1.37593e+02 Constr. rmsd 2.95412e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1232999 vol min/aver 0.297! load imb.: force 10.5% pme mesh/force 1.099 Step Time 1233000 2466.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46618e+03 2.45194e+04 1.77986e+04 1.68470e+02 3.46739e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62628e+04 -2.26404e+03 -2.59454e+05 5.87927e+02 -1.44447e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47973e+04 -8.96498e+04 -4.15654e+04 2.93307e+02 8.70916e+01 Constr. rmsd 2.92793e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1233999 vol min/aver 0.312! load imb.: force 10.6% pme mesh/force 1.093 Step Time 1234000 2468.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65938e+03 2.39570e+04 1.78478e+04 1.52503e+02 3.31427e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65657e+04 -1.50084e+03 -2.60921e+05 6.07128e+02 -1.45318e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52424e+04 -9.00752e+04 -4.16336e+04 2.95689e+02 9.79179e+01 Constr. rmsd 2.93623e-06 DD step 1234999 vol min/aver 0.284 load imb.: force 14.4% pme mesh/force 1.104 Step Time 1235000 2470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38888e+03 2.45365e+04 1.77292e+04 2.14896e+02 3.44866e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63125e+04 -2.13693e+03 -2.59454e+05 5.85971e+02 -1.44375e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45499e+04 -8.98247e+04 -4.16409e+04 2.91983e+02 4.31454e+02 Constr. rmsd 3.02446e-06 DD step 1235999 vol min/aver 0.313 load imb.: force 9.3% pme mesh/force 1.130 Step Time 1236000 2472.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59231e+03 2.40423e+04 1.78431e+04 1.79221e+02 3.47705e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62179e+04 -2.84139e+03 -2.58830e+05 6.35705e+02 -1.44684e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52243e+04 -8.94595e+04 -4.15662e+04 2.95592e+02 1.82932e+02 Constr. rmsd 2.97469e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1236999 vol min/aver 0.325! load imb.: force 8.5% pme mesh/force 1.126 Step Time 1237000 2474.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59422e+03 2.45048e+04 1.79499e+04 1.76376e+02 3.38257e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66770e+04 -1.94091e+03 -2.59773e+05 6.40462e+02 -1.43789e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48286e+04 -8.89601e+04 -4.15960e+04 2.93474e+02 -1.12912e+02 Constr. rmsd 2.93568e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1237999 vol min/aver 0.318! load imb.: force 10.7% pme mesh/force 1.131 Step Time 1238000 2476.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51121e+03 2.42812e+04 1.79481e+04 1.59271e+02 3.51921e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66009e+04 -1.69385e+03 -2.59717e+05 5.93513e+02 -1.43798e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51061e+04 -8.86915e+04 -4.16102e+04 2.94960e+02 -1.61943e+01 Constr. rmsd 3.04892e-06 DD step 1238999 vol min/aver 0.315 load imb.: force 14.1% pme mesh/force 1.065 Step Time 1239000 2478.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50405e+03 2.47211e+04 1.79090e+04 1.69604e+02 3.39755e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62245e+04 -2.52911e+03 -2.58182e+05 6.28707e+02 -1.43156e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57966e+04 -8.73599e+04 -4.15336e+04 2.98655e+02 -1.56033e+02 Constr. rmsd 3.16290e-06 DD step 1239999 vol min/aver 0.288 load imb.: force 9.0% pme mesh/force 1.120 Step Time 1240000 2480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42425e+03 2.39641e+04 1.78037e+04 1.59470e+02 3.41400e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61811e+04 -1.94453e+03 -2.60079e+05 6.07794e+02 -1.45470e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62382e+04 -8.92314e+04 -4.15738e+04 3.01019e+02 4.41153e+01 Constr. rmsd 3.05825e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1240999 vol min/aver 0.299! load imb.: force 11.1% pme mesh/force 1.102 Step Time 1241000 2482.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38385e+03 2.41891e+04 1.80996e+04 1.94378e+02 3.62102e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63352e+04 -2.45151e+03 -2.58691e+05 6.22000e+02 -1.43698e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48917e+04 -8.88060e+04 -4.15417e+04 2.93812e+02 1.90109e+02 Constr. rmsd 2.86423e-06 DD step 1241999 vol min/aver 0.325 load imb.: force 11.5% pme mesh/force 1.134 Step Time 1242000 2484.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43041e+03 2.43754e+04 1.79800e+04 1.74620e+02 3.36391e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64766e+04 -2.57267e+03 -2.58763e+05 6.17438e+02 -1.43917e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53453e+04 -8.85716e+04 -4.13046e+04 2.96240e+02 2.11694e+02 Constr. rmsd 3.01958e-06 DD step 1242999 vol min/aver 0.321 load imb.: force 10.1% pme mesh/force 1.133 Step Time 1243000 2486.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48036e+03 2.41233e+04 1.77901e+04 2.14870e+02 3.35846e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63624e+04 -1.99143e+03 -2.60306e+05 6.32876e+02 -1.45335e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52918e+04 -9.00436e+04 -4.13101e+04 2.95954e+02 -1.65659e+02 Constr. rmsd 3.01734e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1243999 vol min/aver 0.305! load imb.: force 9.4% pme mesh/force 1.130 Step Time 1244000 2488.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40285e+03 2.40356e+04 1.79318e+04 1.75374e+02 3.44283e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63654e+04 -2.16096e+03 -2.59667e+05 6.04295e+02 -1.44870e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46258e+04 -9.02438e+04 -4.13077e+04 2.92389e+02 5.15893e+02 Constr. rmsd 2.96520e-06 DD step 1244999 vol min/aver 0.307 load imb.: force 8.5% pme mesh/force 1.112 Step Time 1245000 2490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25994e+03 2.41000e+04 1.79099e+04 1.86144e+02 3.40510e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63066e+04 -2.64543e+03 -2.59877e+05 6.14081e+02 -1.45740e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55743e+04 -9.01662e+04 -4.12660e+04 2.97466e+02 -1.77766e+02 Constr. rmsd 3.04694e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1245999 vol min/aver 0.309! load imb.: force 11.5% pme mesh/force 1.080 Step Time 1246000 2492.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53258e+03 2.42289e+04 1.80768e+04 1.76102e+02 3.45201e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62193e+04 -2.46143e+03 -2.59015e+05 6.02056e+02 -1.44189e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54994e+04 -8.86896e+04 -4.13308e+04 2.97064e+02 1.27763e+02 Constr. rmsd 2.89560e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1246999 vol min/aver 0.302! load imb.: force 9.6% pme mesh/force 1.145 Step Time 1247000 2494.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41453e+03 2.46266e+04 1.81307e+04 1.86886e+02 3.41625e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61258e+04 -2.87930e+03 -2.58438e+05 5.97152e+02 -1.43819e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52558e+04 -8.85633e+04 -4.11862e+04 2.95761e+02 -3.35598e+02 Constr. rmsd 3.08415e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1247999 vol min/aver 0.313! load imb.: force 12.4% pme mesh/force 1.114 Step Time 1248000 2496.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50559e+03 2.41122e+04 1.78823e+04 2.10602e+02 3.39988e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60761e+04 -2.62310e+03 -2.58713e+05 6.31447e+02 -1.44518e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52152e+04 -8.93026e+04 -4.11679e+04 2.95543e+02 -1.74233e+02 Constr. rmsd 3.05268e-06 DD step 1248999 vol min/aver 0.314 load imb.: force 9.6% pme mesh/force 1.098 Step Time 1249000 2498.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33615e+03 2.41365e+04 1.79938e+04 1.95432e+02 3.32900e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61906e+04 -1.94808e+03 -2.59724e+05 6.20569e+02 -1.44870e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49757e+04 -8.98942e+04 -4.12366e+04 2.94262e+02 -1.67075e+02 Constr. rmsd 2.92676e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1249999 vol min/aver 0.323! load imb.: force 10.1% pme mesh/force 1.140 Step Time 1250000 2500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27659e+03 2.40163e+04 1.78686e+04 1.79698e+02 3.42920e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63855e+04 -2.85202e+03 -2.59290e+05 6.13352e+02 -1.45373e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42224e+04 -9.11504e+04 -4.11054e+04 2.90230e+02 5.61928e-01 Constr. rmsd 2.91027e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1250999 vol min/aver 0.312! load imb.: force 9.7% pme mesh/force 1.095 Step Time 1251000 2502.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52610e+03 2.41050e+04 1.77980e+04 2.00310e+02 3.49818e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62423e+04 -1.39337e+03 -2.60769e+05 5.66590e+02 -1.45226e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48837e+04 -9.03420e+04 -4.10902e+04 2.93769e+02 -1.73844e+02 Constr. rmsd 3.00439e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1251999 vol min/aver 0.300! load imb.: force 10.4% pme mesh/force 1.125 Step Time 1252000 2504.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26591e+03 2.43731e+04 1.78631e+04 2.00720e+02 3.41811e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63948e+04 -2.41626e+03 -2.59863e+05 6.04984e+02 -1.45158e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49092e+04 -9.02491e+04 -4.12102e+04 2.93906e+02 -1.22226e+02 Constr. rmsd 2.99012e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1252999 vol min/aver 0.302! load imb.: force 11.6% pme mesh/force 1.177 Step Time 1253000 2506.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43353e+03 2.44394e+04 1.77901e+04 1.59733e+02 3.41640e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61353e+04 -2.10088e+03 -2.59299e+05 6.01320e+02 -1.44425e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48661e+04 -8.95584e+04 -4.11027e+04 2.93675e+02 -2.81803e+02 Constr. rmsd 2.92492e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1253999 vol min/aver 0.296! load imb.: force 8.6% pme mesh/force 1.142 Step Time 1254000 2508.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43917e+03 2.44912e+04 1.76174e+04 1.86823e+02 3.39099e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62692e+04 -3.00934e+03 -2.58934e+05 5.95319e+02 -1.44953e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52583e+04 -8.96948e+04 -4.10604e+04 2.95774e+02 -3.91385e+02 Constr. rmsd 3.08899e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1254999 vol min/aver 0.286! load imb.: force 10.0% pme mesh/force 1.141 Step Time 1255000 2510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64074e+03 2.44467e+04 1.79245e+04 1.92281e+02 3.44563e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61593e+04 -2.06771e+03 -2.59623e+05 5.98668e+02 -1.44283e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51353e+04 -8.91477e+04 -4.08034e+04 2.95116e+02 -9.93309e+01 Constr. rmsd 3.07732e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1255999 vol min/aver 0.292! load imb.: force 9.8% pme mesh/force 1.144 Step Time 1256000 2512.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53227e+03 2.42483e+04 1.79679e+04 1.61584e+02 3.49607e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63648e+04 -1.84162e+03 -2.60155e+05 6.61750e+02 -1.44564e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57661e+04 -8.87982e+04 -4.07848e+04 2.98492e+02 -1.23087e+02 Constr. rmsd 3.05003e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1256999 vol min/aver 0.293! load imb.: force 12.9% pme mesh/force 1.106 Step Time 1257000 2514.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37735e+03 2.40893e+04 1.78111e+04 1.67422e+02 3.53075e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63645e+04 -1.88927e+03 -2.59817e+05 6.12157e+02 -1.44754e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47424e+04 -9.00114e+04 -4.08736e+04 2.93013e+02 -3.07791e+02 Constr. rmsd 3.07172e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1257999 vol min/aver 0.307! load imb.: force 12.0% pme mesh/force 1.071 Step Time 1258000 2516.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40501e+03 2.40580e+04 1.80203e+04 1.76237e+02 3.33707e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58216e+04 -1.89345e+03 -2.59442e+05 6.44000e+02 -1.44873e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45713e+04 -9.03021e+04 -4.08421e+04 2.92097e+02 -1.99117e+02 Constr. rmsd 3.13322e-06 DD step 1258999 vol min/aver 0.305 load imb.: force 13.1% pme mesh/force 1.143 Step Time 1259000 2518.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50343e+03 2.43200e+04 1.78936e+04 1.83024e+02 3.48146e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63586e+04 -2.32652e+03 -2.59342e+05 6.41266e+02 -1.44287e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52082e+04 -8.90790e+04 -4.09245e+04 2.95506e+02 -2.94378e+02 Constr. rmsd 3.03161e-06 DD step 1259999 vol min/aver 0.304 load imb.: force 13.0% pme mesh/force 1.129 Step Time 1260000 2520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.75165e+03 2.47315e+04 1.80017e+04 2.14228e+02 3.39829e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61866e+04 -2.29621e+03 -2.58803e+05 6.33642e+02 -1.43182e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56441e+04 -8.75375e+04 -4.08596e+04 2.97839e+02 -5.01422e+02 Constr. rmsd 2.96723e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1260999 vol min/aver 0.319! load imb.: force 9.3% pme mesh/force 1.114 Step Time 1261000 2522.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51494e+03 2.42785e+04 1.78272e+04 2.09408e+02 3.44007e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61324e+04 -1.92054e+03 -2.59714e+05 6.31130e+02 -1.44601e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49610e+04 -8.96402e+04 -4.08732e+04 2.94183e+02 -6.38358e+02 Constr. rmsd 3.01813e-06 DD step 1261999 vol min/aver 0.306 load imb.: force 10.1% pme mesh/force 1.126 Step Time 1262000 2524.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51578e+03 2.43279e+04 1.79803e+04 1.62840e+02 3.46640e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61623e+04 -2.14473e+03 -2.58451e+05 6.27447e+02 -1.43352e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55565e+04 -8.77960e+04 -4.07806e+04 2.97370e+02 -1.11587e+02 Constr. rmsd 3.18400e-06 DD step 1262999 vol min/aver 0.311 load imb.: force 10.8% pme mesh/force 1.111 Step Time 1263000 2526.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49201e+03 2.45524e+04 1.79820e+04 1.87416e+02 3.53068e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59458e+04 -2.23374e+03 -2.58917e+05 6.33639e+02 -1.43826e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56106e+04 -8.82159e+04 -4.07305e+04 2.97660e+02 2.26003e+02 Constr. rmsd 3.02316e-06 DD step 1263999 vol min/aver 0.295 load imb.: force 7.1% pme mesh/force 1.141 Step Time 1264000 2528.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.78770e+03 2.45684e+04 1.81216e+04 1.73478e+02 3.43598e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58183e+04 -1.64189e+03 -2.58679e+05 6.35706e+02 -1.42779e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52560e+04 -8.75235e+04 -4.06850e+04 2.95762e+02 -4.11655e+02 Constr. rmsd 2.94953e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1264999 vol min/aver 0.313! load imb.: force 12.1% pme mesh/force 1.118 Step Time 1265000 2530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62030e+03 2.45620e+04 1.79968e+04 1.78515e+02 3.42303e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59731e+04 -2.93068e+03 -2.58096e+05 6.03221e+02 -1.43670e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62535e+04 -8.74162e+04 -4.07058e+04 3.01101e+02 -6.09504e+02 Constr. rmsd 3.07577e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1265999 vol min/aver 0.322! load imb.: force 7.9% pme mesh/force 1.112 Step Time 1266000 2532.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53969e+03 2.36870e+04 1.79996e+04 1.84352e+02 3.43581e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60277e+04 -1.94614e+03 -2.58657e+05 6.17641e+02 -1.44111e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56592e+04 -8.84519e+04 -4.06832e+04 2.97920e+02 2.42962e+02 Constr. rmsd 3.11430e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1266999 vol min/aver 0.316! load imb.: force 11.4% pme mesh/force 1.155 Step Time 1267000 2534.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38295e+03 2.45347e+04 1.80577e+04 1.78884e+02 3.49162e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61291e+04 -2.79784e+03 -2.58212e+05 6.46164e+02 -1.43589e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54647e+04 -8.81242e+04 -4.06208e+04 2.96879e+02 3.46723e+02 Constr. rmsd 2.99611e-06 DD step 1267999 vol min/aver 0.301 load imb.: force 9.5% pme mesh/force 1.146 Step Time 1268000 2536.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56333e+03 2.44433e+04 1.79896e+04 1.56460e+02 3.44917e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60513e+04 -1.96593e+03 -2.58377e+05 6.44271e+02 -1.43046e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55750e+04 -8.74708e+04 -4.05647e+04 2.97469e+02 3.48033e+02 Constr. rmsd 3.11394e-06 DD step 1268999 vol min/aver 0.300 load imb.: force 11.1% pme mesh/force 1.140 Step Time 1269000 2538.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35235e+03 2.40622e+04 1.80354e+04 1.74723e+02 3.51575e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60552e+04 -2.50632e+03 -2.59206e+05 6.14515e+02 -1.44903e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46482e+04 -9.02544e+04 -4.03432e+04 2.92509e+02 -3.87190e+02 Constr. rmsd 2.90826e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1269999 vol min/aver 0.307! load imb.: force 8.6% pme mesh/force 1.089 Step Time 1270000 2540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53750e+03 2.46180e+04 1.79972e+04 1.99255e+02 3.40366e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61883e+04 -2.05330e+03 -2.59572e+05 6.36707e+02 -1.44044e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56141e+04 -8.84302e+04 -4.02750e+04 2.97678e+02 1.03452e+02 Constr. rmsd 2.90663e-06 DD step 1270999 vol min/aver 0.304 load imb.: force 8.7% pme mesh/force 1.118 Step Time 1271000 2542.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49014e+03 2.44378e+04 1.81206e+04 1.89430e+02 3.43875e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58972e+04 -1.90081e+03 -2.59779e+05 6.04380e+02 -1.44501e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54456e+04 -8.90558e+04 -4.01671e+04 2.96776e+02 3.38088e+02 Constr. rmsd 3.07659e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1271999 vol min/aver 0.319! load imb.: force 8.7% pme mesh/force 1.190 Step Time 1272000 2544.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56548e+03 2.41567e+04 1.80564e+04 1.97534e+02 3.53652e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62830e+04 -1.18690e+03 -2.60627e+05 5.81388e+02 -1.44437e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51377e+04 -8.92997e+04 -4.01348e+04 2.95128e+02 9.06264e+02 Constr. rmsd 3.12656e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1272999 vol min/aver 0.294! load imb.: force 10.4% pme mesh/force 1.097 Step Time 1273000 2546.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40225e+03 2.40878e+04 1.79449e+04 1.95174e+02 3.54640e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61892e+04 -3.12619e+03 -2.58037e+05 5.77436e+02 -1.44220e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59625e+04 -8.82580e+04 -4.01648e+04 2.99543e+02 -2.15401e+02 Constr. rmsd 3.17400e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1273999 vol min/aver 0.306! load imb.: force 9.1% pme mesh/force 1.118 Step Time 1274000 2548.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52159e+03 2.42803e+04 1.79415e+04 1.83207e+02 3.52091e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62672e+04 -3.03194e+03 -2.58547e+05 6.09722e+02 -1.44254e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52143e+04 -8.90399e+04 -4.01433e+04 2.95539e+02 -2.17941e+02 Constr. rmsd 2.91677e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1274999 vol min/aver 0.305! load imb.: force 9.1% pme mesh/force 1.135 Step Time 1275000 2550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57872e+03 2.43843e+04 1.78573e+04 1.79664e+02 3.44534e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61591e+04 -2.37262e+03 -2.58829e+05 5.99369e+02 -1.43998e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59348e+04 -8.80629e+04 -4.02197e+04 2.99395e+02 1.53292e+01 Constr. rmsd 3.28813e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1275999 vol min/aver 0.322! load imb.: force 9.3% pme mesh/force 1.116 Step Time 1276000 2552.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44141e+03 2.45286e+04 1.81060e+04 1.86642e+02 3.42268e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60612e+04 -2.77095e+03 -2.58756e+05 6.07058e+02 -1.44173e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52799e+04 -8.88935e+04 -4.01594e+04 2.95890e+02 -3.13577e+02 Constr. rmsd 2.95824e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1276999 vol min/aver 0.302! load imb.: force 11.4% pme mesh/force 1.138 Step Time 1277000 2554.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50406e+03 2.47075e+04 1.78013e+04 1.65187e+02 3.45219e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63523e+04 -1.82464e+03 -2.59764e+05 5.86590e+02 -1.44020e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48652e+04 -8.91546e+04 -3.99187e+04 2.93670e+02 3.32852e+02 Constr. rmsd 2.94005e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1277999 vol min/aver 0.310! load imb.: force 9.9% pme mesh/force 1.155 Step Time 1278000 2556.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38436e+03 2.40608e+04 1.78618e+04 2.01240e+02 3.49583e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61534e+04 -1.26270e+03 -2.60551e+05 6.36448e+02 -1.45020e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47822e+04 -9.02378e+04 -3.99348e+04 2.93226e+02 1.71989e+02 Constr. rmsd 2.96082e-06 DD step 1278999 vol min/aver 0.293 load imb.: force 12.5% pme mesh/force 1.093 Step Time 1279000 2558.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57497e+03 2.43536e+04 1.77401e+04 2.13538e+02 3.33505e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59985e+04 -2.44671e+03 -2.58680e+05 5.69512e+02 -1.44342e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54154e+04 -8.89262e+04 -3.98998e+04 2.96615e+02 -1.11460e+02 Constr. rmsd 2.98855e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1279999 vol min/aver 0.305! load imb.: force 11.0% pme mesh/force 1.166 Step Time 1280000 2560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65768e+03 2.42955e+04 1.78309e+04 2.11169e+02 3.42824e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63259e+04 -1.35129e+03 -2.59840e+05 6.10590e+02 -1.43832e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55895e+04 -8.82422e+04 -4.00484e+04 2.97547e+02 2.66225e+02 Constr. rmsd 3.02518e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1280999 vol min/aver 0.296! load imb.: force 12.2% pme mesh/force 1.101 Step Time 1281000 2562.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.75739e+03 2.48989e+04 1.78369e+04 1.82042e+02 3.20038e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60702e+04 -1.92435e+03 -2.58685e+05 6.02608e+02 -1.43061e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56751e+04 -8.73859e+04 -4.00310e+04 2.98005e+02 -2.06677e+02 Constr. rmsd 2.93192e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1281999 vol min/aver 0.310! load imb.: force 10.3% pme mesh/force 1.137 Step Time 1282000 2564.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52051e+03 2.44442e+04 1.78556e+04 1.71152e+02 3.47709e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60677e+04 -2.33694e+03 -2.58396e+05 5.74820e+02 -1.43622e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52934e+04 -8.83283e+04 -4.00015e+04 2.95962e+02 2.23216e+01 Constr. rmsd 2.98580e-06 DD step 1282999 vol min/aver 0.299 load imb.: force 8.0% pme mesh/force 1.143 Step Time 1283000 2566.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50846e+03 2.46091e+04 1.80518e+04 1.56393e+02 3.46250e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59332e+04 -2.65623e+03 -2.58401e+05 5.69024e+02 -1.43766e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54407e+04 -8.83257e+04 -3.99132e+04 2.96750e+02 -3.48892e+02 Constr. rmsd 3.04035e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1283999 vol min/aver 0.293! load imb.: force 8.6% pme mesh/force 1.153 Step Time 1284000 2568.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34950e+03 2.43788e+04 1.80234e+04 1.47724e+02 3.48010e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58502e+04 -2.32298e+03 -2.58662e+05 6.22283e+02 -1.44133e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57769e+04 -8.83564e+04 -3.99613e+04 2.98550e+02 7.73275e+01 Constr. rmsd 3.09986e-06 DD step 1284999 vol min/aver 0.298 load imb.: force 11.7% pme mesh/force 1.116 Step Time 1285000 2570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49519e+03 2.45776e+04 1.79932e+04 1.59167e+02 3.42969e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58544e+04 -2.09171e+03 -2.58454e+05 6.11693e+02 -1.43425e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54448e+04 -8.79801e+04 -3.99866e+04 2.96773e+02 -4.14560e+02 Constr. rmsd 2.89427e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1285999 vol min/aver 0.288! load imb.: force 11.0% pme mesh/force 1.122 Step Time 1286000 2572.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63781e+03 2.41592e+04 1.80215e+04 1.66844e+02 3.42343e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59809e+04 -2.78761e+03 -2.57932e+05 5.85481e+02 -1.43745e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54236e+04 -8.83212e+04 -3.99937e+04 2.96659e+02 -5.94902e+02 Constr. rmsd 3.07279e-06 DD step 1286999 vol min/aver 0.290 load imb.: force 12.8% pme mesh/force 1.136 Step Time 1287000 2574.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54269e+03 2.43506e+04 1.80194e+04 1.90516e+02 3.49319e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61292e+04 -2.40325e+03 -2.59267e+05 5.94936e+02 -1.44349e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48995e+04 -8.94500e+04 -3.98035e+04 2.93853e+02 -8.31086e+01 Constr. rmsd 3.02279e-06 DD step 1287999 vol min/aver 0.269 load imb.: force 11.1% pme mesh/force 1.116 Step Time 1288000 2576.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42566e+03 2.43613e+04 1.79117e+04 1.69725e+02 3.39525e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60230e+04 -2.35133e+03 -2.60033e+05 6.11554e+02 -1.45486e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43929e+04 -9.10928e+04 -3.96001e+04 2.91142e+02 -8.39841e+00 Constr. rmsd 2.89824e-06 DD step 1288999 vol min/aver 0.274 load imb.: force 11.8% pme mesh/force 1.102 Step Time 1289000 2578.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39840e+03 2.41954e+04 1.80492e+04 2.04581e+02 3.36105e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61197e+04 -2.58480e+03 -2.58901e+05 6.00827e+02 -1.44557e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44514e+04 -9.01053e+04 -3.95877e+04 2.91455e+02 -1.20273e+02 Constr. rmsd 2.92571e-06 DD step 1289999 vol min/aver 0.293 load imb.: force 8.8% pme mesh/force 1.117 Step Time 1290000 2580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49975e+03 2.45654e+04 1.77770e+04 1.89897e+02 3.32210e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61628e+04 -1.49096e+03 -2.60204e+05 6.14729e+02 -1.44564e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52702e+04 -8.92934e+04 -3.95664e+04 2.95838e+02 -3.82480e+02 Constr. rmsd 3.19804e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1290999 vol min/aver 0.276! load imb.: force 8.3% pme mesh/force 1.113 Step Time 1291000 2582.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37914e+03 2.42612e+04 1.79074e+04 1.90275e+02 3.36397e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62714e+04 -1.80979e+03 -2.60235e+05 5.61706e+02 -1.45110e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53369e+04 -8.97731e+04 -3.96143e+04 2.96195e+02 3.40367e+02 Constr. rmsd 2.99083e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1291999 vol min/aver 0.248! load imb.: force 14.6% pme mesh/force 1.114 Step Time 1292000 2584.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57261e+03 2.41202e+04 1.78621e+04 2.00369e+02 3.44018e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61905e+04 -2.46525e+03 -2.58953e+05 6.09512e+02 -1.44423e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55611e+04 -8.88618e+04 -3.94865e+04 2.97395e+02 -5.32189e+01 Constr. rmsd 3.09473e-06 DD step 1292999 vol min/aver 0.277 load imb.: force 11.2% pme mesh/force 1.127 Step Time 1293000 2586.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67065e+03 2.47704e+04 1.77351e+04 1.82075e+02 3.53189e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63018e+04 -1.81347e+03 -2.59468e+05 6.25018e+02 -1.43465e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58977e+04 -8.75672e+04 -3.94315e+04 2.99197e+02 1.63942e+02 Constr. rmsd 3.02589e-06 DD step 1293999 vol min/aver 0.313 load imb.: force 12.5% pme mesh/force 1.121 Step Time 1294000 2588.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54339e+03 2.43783e+04 1.79049e+04 1.89764e+02 3.40336e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59929e+04 -1.84968e+03 -2.59250e+05 5.88276e+02 -1.44099e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49862e+04 -8.91129e+04 -3.93848e+04 2.94318e+02 -5.02310e+01 Constr. rmsd 3.01004e-06 DD step 1294999 vol min/aver 0.301 load imb.: force 10.5% pme mesh/force 1.148 Step Time 1295000 2590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43692e+03 2.41401e+04 1.79984e+04 1.94118e+02 3.45737e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60229e+04 -2.19659e+03 -2.58848e+05 5.92934e+02 -1.44202e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43836e+04 -8.98182e+04 -3.92998e+04 2.91092e+02 -4.86138e+02 Constr. rmsd 3.19276e-06 DD step 1295999 vol min/aver 0.302 load imb.: force 11.6% pme mesh/force 1.131 Step Time 1296000 2592.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57798e+03 2.41770e+04 1.79278e+04 2.02133e+02 3.45678e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61779e+04 -1.05553e+03 -2.60507e+05 5.82778e+02 -1.44460e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51820e+04 -8.92779e+04 -3.92824e+04 2.95366e+02 1.85461e+02 Constr. rmsd 2.95212e-06 DD step 1296999 vol min/aver 0.302 load imb.: force 9.3% pme mesh/force 1.129 Step Time 1297000 2594.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48119e+03 2.43496e+04 1.79656e+04 1.74789e+02 3.52141e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63605e+04 -3.07141e+03 -2.58334e+05 5.66774e+02 -1.43986e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48599e+04 -8.91260e+04 -3.91688e+04 2.93642e+02 -2.23579e+02 Constr. rmsd 2.89892e-06 DD step 1297999 vol min/aver 0.283 load imb.: force 8.0% pme mesh/force 1.122 Step Time 1298000 2596.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39039e+03 2.44806e+04 1.77596e+04 1.73677e+02 3.39069e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60872e+04 -2.45525e+03 -2.59345e+05 6.16777e+02 -1.44901e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50175e+04 -8.98833e+04 -3.92391e+04 2.94485e+02 -5.19932e+01 Constr. rmsd 2.88288e-06 DD step 1298999 vol min/aver 0.285 load imb.: force 10.6% pme mesh/force 1.140 Step Time 1299000 2598.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38222e+03 2.45931e+04 1.79771e+04 1.80258e+02 3.48529e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62602e+04 -1.99953e+03 -2.59750e+05 6.12481e+02 -1.44259e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52741e+04 -8.89852e+04 -3.92294e+04 2.95859e+02 1.39800e+02 Constr. rmsd 2.91807e-06 DD step 1299999 vol min/aver 0.282 load imb.: force 9.7% pme mesh/force 1.127 Step Time 1300000 2600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59340e+03 2.42315e+04 1.80809e+04 1.97598e+02 3.48105e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60476e+04 -2.35651e+03 -2.58823e+05 6.00505e+02 -1.43947e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57058e+04 -8.82411e+04 -3.91681e+04 2.98169e+02 -1.15101e+02 Constr. rmsd 3.16058e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1300999 vol min/aver 0.292! load imb.: force 9.5% pme mesh/force 1.146 Step Time 1301000 2602.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52998e+03 2.43366e+04 1.78863e+04 1.98682e+02 3.44839e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58936e+04 -1.35879e+03 -2.59639e+05 6.19673e+02 -1.44084e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51781e+04 -8.89061e+04 -3.91898e+04 2.95345e+02 2.64321e+02 Constr. rmsd 3.08436e-06 DD step 1301999 vol min/aver 0.284 load imb.: force 9.7% pme mesh/force 1.135 Step Time 1302000 2604.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33553e+03 2.46355e+04 1.79953e+04 1.63243e+02 3.36739e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59268e+04 -1.53820e+03 -2.59283e+05 5.92903e+02 -1.43805e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50163e+04 -8.87883e+04 -3.92701e+04 2.94479e+02 2.69223e+02 Constr. rmsd 3.08871e-06 DD step 1302999 vol min/aver 0.293 load imb.: force 9.8% pme mesh/force 1.122 Step Time 1303000 2606.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60933e+03 2.43172e+04 1.77539e+04 1.58792e+02 3.53665e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61160e+04 -1.26585e+03 -2.59976e+05 6.20424e+02 -1.44130e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52079e+04 -8.89221e+04 -3.91452e+04 2.95505e+02 2.74444e+02 Constr. rmsd 2.92081e-06 DD step 1303999 vol min/aver 0.286 load imb.: force 10.5% pme mesh/force 1.138 Step Time 1304000 2608.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69021e+03 2.45171e+04 1.77971e+04 2.06985e+02 3.38070e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60304e+04 -1.05444e+03 -2.60219e+05 5.67028e+02 -1.44084e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54661e+04 -8.86180e+04 -3.89108e+04 2.96887e+02 5.67548e+02 Constr. rmsd 2.86785e-06 DD step 1304999 vol min/aver 0.296 load imb.: force 8.5% pme mesh/force 1.124 Step Time 1305000 2610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54585e+03 2.44063e+04 1.76495e+04 1.86898e+02 3.32088e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59751e+04 -2.99982e+03 -2.58219e+05 5.64628e+02 -1.44569e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54583e+04 -8.91110e+04 -3.90666e+04 2.96845e+02 -2.64824e+02 Constr. rmsd 3.00794e-06 DD step 1305999 vol min/aver 0.283 load imb.: force 9.2% pme mesh/force 1.117 Step Time 1306000 2612.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39524e+03 2.45074e+04 1.78854e+04 1.84799e+02 3.45457e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61287e+04 -2.03470e+03 -2.58942e+05 5.89000e+02 -1.43832e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50134e+04 -8.88181e+04 -3.90720e+04 2.94463e+02 -3.82984e+02 Constr. rmsd 3.04148e-06 DD step 1306999 vol min/aver 0.285 load imb.: force 10.1% pme mesh/force 1.145 Step Time 1307000 2614.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53318e+03 2.44676e+04 1.79789e+04 1.99215e+02 3.33995e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60358e+04 -2.08039e+03 -2.58888e+05 5.78035e+02 -1.43836e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54852e+04 -8.83505e+04 -3.89184e+04 2.96989e+02 -7.00133e+01 Constr. rmsd 2.98687e-06 DD step 1307999 vol min/aver 0.295 load imb.: force 11.2% pme mesh/force 1.167 Step Time 1308000 2616.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60319e+03 2.45875e+04 1.78558e+04 1.83598e+02 3.38401e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62692e+04 -2.16193e+03 -2.58737e+05 5.90016e+02 -1.43425e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59209e+04 -8.75044e+04 -3.88648e+04 2.99321e+02 -2.08116e+02 Constr. rmsd 3.07993e-06 DD step 1308999 vol min/aver 0.300 load imb.: force 10.0% pme mesh/force 1.142 Step Time 1309000 2618.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45177e+03 2.44696e+04 1.79991e+04 2.21158e+02 3.53646e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61359e+04 -1.95210e+03 -2.59176e+05 5.97365e+02 -1.43716e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56583e+04 -8.80582e+04 -3.88042e+04 2.97915e+02 4.34541e+02 Constr. rmsd 3.11046e-06 DD step 1309999 vol min/aver 0.317 load imb.: force 10.4% pme mesh/force 1.136 Step Time 1310000 2620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70606e+03 2.45995e+04 1.79248e+04 2.00151e+02 3.41041e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59309e+04 -2.60325e+03 -2.58307e+05 6.13667e+02 -1.43524e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57351e+04 -8.77894e+04 -3.87343e+04 2.98326e+02 -2.71064e+02 Constr. rmsd 3.01475e-06 DD step 1310999 vol min/aver 0.305 load imb.: force 8.9% pme mesh/force 1.139 Step Time 1311000 2622.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53449e+03 2.45004e+04 1.78968e+04 1.81637e+02 3.47973e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63454e+04 -1.89893e+03 -2.58721e+05 6.34622e+02 -1.43047e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50468e+04 -8.80002e+04 -3.86747e+04 2.94642e+02 2.35908e+02 Constr. rmsd 2.95087e-06 DD step 1311999 vol min/aver 0.293 load imb.: force 9.2% pme mesh/force 1.120 Step Time 1312000 2624.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71875e+03 2.44121e+04 1.77077e+04 1.95923e+02 3.43629e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63095e+04 -1.91300e+03 -2.59102e+05 6.24364e+02 -1.43611e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61841e+04 -8.74264e+04 -3.85779e+04 3.00730e+02 6.16794e+02 Constr. rmsd 3.04130e-06 DD step 1312999 vol min/aver 0.292 load imb.: force 8.9% pme mesh/force 1.109 Step Time 1313000 2626.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41652e+03 2.47488e+04 1.79210e+04 1.88693e+02 3.42826e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61401e+04 -2.57301e+03 -2.58524e+05 6.02473e+02 -1.43651e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55212e+04 -8.81294e+04 -3.86116e+04 2.97182e+02 -1.91731e+02 Constr. rmsd 3.01993e-06 DD step 1313999 vol min/aver 0.281 load imb.: force 9.3% pme mesh/force 1.135 Step Time 1314000 2628.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35018e+03 2.44916e+04 1.77569e+04 1.66223e+02 3.45223e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63549e+04 -2.35288e+03 -2.58780e+05 5.97779e+02 -1.43963e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56218e+04 -8.83410e+04 -3.87071e+04 2.97720e+02 3.52865e+02 Constr. rmsd 3.14384e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1314999 vol min/aver 0.292! load imb.: force 11.5% pme mesh/force 1.119 Step Time 1315000 2630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70295e+03 2.46035e+04 1.77524e+04 1.70470e+02 3.36857e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62929e+04 -1.97410e+03 -2.59370e+05 5.93490e+02 -1.43860e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55512e+04 -8.83088e+04 -3.86210e+04 2.97342e+02 -2.40514e+02 Constr. rmsd 3.07362e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1315999 vol min/aver 0.298! load imb.: force 11.6% pme mesh/force 1.135 Step Time 1316000 2632.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44839e+03 2.43229e+04 1.79780e+04 2.07559e+02 3.53095e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60989e+04 -2.67655e+03 -2.58728e+05 5.79908e+02 -1.44238e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45749e+04 -8.96629e+04 -3.86450e+04 2.92116e+02 2.84210e+02 Constr. rmsd 3.06958e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1316999 vol min/aver 0.290! load imb.: force 9.5% pme mesh/force 1.144 Step Time 1317000 2634.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53471e+03 2.42911e+04 1.79078e+04 1.85434e+02 3.39168e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59046e+04 -1.52391e+03 -2.60212e+05 6.15015e+02 -1.44905e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53219e+04 -8.95834e+04 -3.84478e+04 2.96115e+02 8.44878e+02 Constr. rmsd 3.01134e-06 DD step 1317999 vol min/aver 0.302 load imb.: force 8.2% pme mesh/force 1.109 Step Time 1318000 2636.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49400e+03 2.43951e+04 1.79033e+04 1.60587e+02 3.53070e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59723e+04 -2.45353e+03 -2.58061e+05 6.19784e+02 -1.43439e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60657e+04 -8.73731e+04 -3.85856e+04 3.00096e+02 -1.44859e+02 Constr. rmsd 3.12059e-06 DD step 1318999 vol min/aver 0.291 load imb.: force 11.6% pme mesh/force 1.127 Step Time 1319000 2638.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34616e+03 2.43699e+04 1.79132e+04 1.66640e+02 3.35754e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58362e+04 -2.06924e+03 -2.58841e+05 6.00509e+02 -1.44320e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54895e+04 -8.88302e+04 -3.85764e+04 2.97012e+02 2.43838e+02 Constr. rmsd 2.93583e-06 DD step 1319999 vol min/aver 0.286 load imb.: force 8.3% pme mesh/force 1.182 Step Time 1320000 2640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53871e+03 2.44394e+04 1.79751e+04 1.61286e+02 3.43760e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59884e+04 -3.18195e+03 -2.56941e+05 6.55434e+02 -1.42926e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58034e+04 -8.71231e+04 -3.85366e+04 2.98692e+02 -2.58627e+02 Constr. rmsd 2.98155e-06 DD step 1320999 vol min/aver 0.286 load imb.: force 12.5% pme mesh/force 1.138 Step Time 1321000 2642.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49378e+03 2.49230e+04 1.79146e+04 1.62970e+02 3.39149e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55146e+04 -2.27201e+03 -2.57766e+05 6.32002e+02 -1.43005e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52847e+04 -8.77208e+04 -3.83745e+04 2.95915e+02 -5.70080e+01 Constr. rmsd 2.96500e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1321999 vol min/aver 0.295! load imb.: force 11.5% pme mesh/force 1.116 Step Time 1322000 2644.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44195e+03 2.45285e+04 1.79329e+04 1.75677e+02 3.38685e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58423e+04 -2.08495e+03 -2.58837e+05 6.13989e+02 -1.44000e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52323e+04 -8.87672e+04 -3.82616e+04 2.95635e+02 3.61879e+01 Constr. rmsd 3.11133e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1322999 vol min/aver 0.292! load imb.: force 10.9% pme mesh/force 1.112 Step Time 1323000 2646.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51114e+03 2.46207e+04 1.78658e+04 1.66121e+02 3.42522e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58010e+04 -1.49905e+03 -2.59572e+05 5.73339e+02 -1.44108e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54867e+04 -8.86214e+04 -3.82867e+04 2.96997e+02 -3.17124e+02 Constr. rmsd 3.14467e-06 DD step 1323999 vol min/aver 0.309 load imb.: force 9.7% pme mesh/force 1.149 Step Time 1324000 2648.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55013e+03 2.41921e+04 1.79092e+04 1.46318e+02 3.40138e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56701e+04 -2.18681e+03 -2.58385e+05 5.84358e+02 -1.44119e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55611e+04 -8.85577e+04 -3.83092e+04 2.97395e+02 1.77265e+01 Constr. rmsd 2.96761e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1324999 vol min/aver 0.315! load imb.: force 14.6% pme mesh/force 1.133 Step Time 1325000 2650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49197e+03 2.46208e+04 1.79155e+04 1.95853e+02 3.37743e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57836e+04 -2.29556e+03 -2.57990e+05 6.22659e+02 -1.43278e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51443e+04 -8.81333e+04 -3.81468e+04 2.95164e+02 -1.04887e+02 Constr. rmsd 2.85364e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1325999 vol min/aver 0.291! load imb.: force 10.3% pme mesh/force 1.349 Step Time 1326000 2652.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61143e+03 2.43746e+04 1.79422e+04 2.05490e+02 3.48979e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58762e+04 -2.23195e+03 -2.58335e+05 6.75967e+02 -1.43391e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62796e+04 -8.71119e+04 -3.80375e+04 3.01241e+02 -9.79347e+01 Constr. rmsd 3.03153e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1326999 vol min/aver 0.299! load imb.: force 10.7% pme mesh/force 1.133 Step Time 1327000 2654.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56358e+03 2.39662e+04 1.79238e+04 1.76009e+02 3.43329e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59325e+04 -2.36188e+03 -2.58537e+05 6.05696e+02 -1.44298e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53672e+04 -8.89310e+04 -3.81189e+04 2.96357e+02 1.10605e+02 Constr. rmsd 3.00473e-06 DD step 1327999 vol min/aver 0.298 load imb.: force 12.1% pme mesh/force 1.142 Step Time 1328000 2656.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49752e+03 2.43210e+04 1.78000e+04 1.82668e+02 3.34161e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59525e+04 -2.30833e+03 -2.58418e+05 6.01465e+02 -1.44029e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54752e+04 -8.85542e+04 -3.80854e+04 2.96935e+02 2.30774e+02 Constr. rmsd 3.02554e-06 DD step 1328999 vol min/aver 0.298 load imb.: force 10.2% pme mesh/force 1.149 Step Time 1329000 2658.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35786e+03 2.47168e+04 1.79789e+04 1.83432e+02 3.49544e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59909e+04 -2.57455e+03 -2.58317e+05 6.15267e+02 -1.43553e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54941e+04 -8.80586e+04 -3.79648e+04 2.97036e+02 -1.03705e+02 Constr. rmsd 3.08765e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1329999 vol min/aver 0.297! load imb.: force 8.1% pme mesh/force 1.160 Step Time 1330000 2660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45175e+03 2.45494e+04 1.79582e+04 2.02842e+02 3.42863e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59858e+04 -2.97926e+03 -2.57947e+05 6.11739e+02 -1.43738e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59921e+04 -8.77456e+04 -3.80358e+04 2.99702e+02 1.99936e+02 Constr. rmsd 3.06813e-06 DD step 1330999 vol min/aver 0.293 load imb.: force 11.5% pme mesh/force 1.116 Step Time 1331000 2662.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47968e+03 2.43161e+04 1.78776e+04 1.41305e+02 3.34144e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60027e+04 -2.49308e+03 -2.58838e+05 6.36641e+02 -1.44536e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54041e+04 -8.91319e+04 -3.78557e+04 2.96555e+02 -3.31312e+02 Constr. rmsd 3.03820e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1331999 vol min/aver 0.300! load imb.: force 8.9% pme mesh/force 1.206 Step Time 1332000 2664.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57751e+03 2.44974e+04 1.78959e+04 2.07630e+02 3.42416e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61300e+04 -2.21306e+03 -2.58961e+05 6.16627e+02 -1.43825e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59051e+04 -8.79201e+04 -3.79530e+04 2.99236e+02 -9.25728e+01 Constr. rmsd 2.97927e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1332999 vol min/aver 0.294! load imb.: force 10.2% pme mesh/force 1.139 Step Time 1333000 2666.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67454e+03 2.45225e+04 1.78733e+04 2.06525e+02 3.53753e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62960e+04 -2.29994e+03 -2.58898e+05 6.29027e+02 -1.43459e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54419e+04 -8.80168e+04 -3.77639e+04 2.96757e+02 -3.50625e+01 Constr. rmsd 3.01193e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1333999 vol min/aver 0.300! load imb.: force 10.2% pme mesh/force 1.173 Step Time 1334000 2668.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58432e+03 2.48204e+04 1.79653e+04 1.92473e+02 3.36770e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59107e+04 -2.03130e+03 -2.59040e+05 6.03362e+02 -1.43627e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51522e+04 -8.84751e+04 -3.77329e+04 2.95206e+02 1.54791e+02 Constr. rmsd 3.03078e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1334999 vol min/aver 0.275! load imb.: force 7.3% pme mesh/force 1.152 Step Time 1335000 2670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63740e+03 2.44818e+04 1.78192e+04 1.76226e+02 3.37085e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60928e+04 -1.67774e+03 -2.59950e+05 6.34662e+02 -1.44415e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54725e+04 -8.89424e+04 -3.77493e+04 2.96921e+02 2.25830e+02 Constr. rmsd 3.03086e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1335999 vol min/aver 0.311! load imb.: force 10.1% pme mesh/force 1.125 Step Time 1336000 2672.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65790e+03 2.41076e+04 1.79998e+04 1.53813e+02 3.50219e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60738e+04 -3.01731e+03 -2.58640e+05 6.00703e+02 -1.44562e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53050e+04 -8.92566e+04 -3.75547e+04 2.96024e+02 -1.37180e+02 Constr. rmsd 3.06130e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1336999 vol min/aver 0.307! load imb.: force 16.7% pme mesh/force 1.094 Step Time 1337000 2674.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37005e+03 2.44295e+04 1.79439e+04 1.74642e+02 3.38184e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60324e+04 -2.07613e+03 -2.58844e+05 6.16222e+02 -1.43971e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51785e+04 -8.87928e+04 -3.76675e+04 2.95347e+02 -1.16629e+02 Constr. rmsd 3.00798e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1337999 vol min/aver 0.292! load imb.: force 8.2% pme mesh/force 1.190 Step Time 1338000 2676.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31163e+03 2.46119e+04 1.78435e+04 1.95917e+02 3.44986e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60408e+04 -1.69964e+03 -2.59172e+05 6.04786e+02 -1.43814e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54900e+04 -8.83237e+04 -3.77633e+04 2.97014e+02 2.19547e+02 Constr. rmsd 3.03290e-06 DD step 1338999 vol min/aver 0.294 load imb.: force 11.2% pme mesh/force 1.145 Step Time 1339000 2678.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42717e+03 2.42416e+04 1.79754e+04 1.85573e+02 3.43679e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61416e+04 -1.93807e+03 -2.59112e+05 5.80449e+02 -1.44062e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58570e+04 -8.82048e+04 -3.75658e+04 2.98979e+02 4.58332e+02 Constr. rmsd 2.97363e-06 DD step 1339999 vol min/aver 0.293 load imb.: force 10.4% pme mesh/force 1.133 Step Time 1340000 2680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43266e+03 2.43088e+04 1.79594e+04 1.88943e+02 3.49461e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57919e+04 -2.08697e+03 -2.59390e+05 6.10881e+02 -1.44690e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50410e+04 -8.96485e+04 -3.74979e+04 2.94611e+02 4.19112e+02 Constr. rmsd 3.03932e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1340999 vol min/aver 0.306! load imb.: force 8.7% pme mesh/force 1.206 Step Time 1341000 2682.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39510e+03 2.49086e+04 1.79636e+04 1.82551e+02 3.30245e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58179e+04 -2.50648e+03 -2.58053e+05 5.93114e+02 -1.43396e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58444e+04 -8.75515e+04 -3.75868e+04 2.98911e+02 -2.72421e+02 Constr. rmsd 2.93530e-06 DD step 1341999 vol min/aver 0.300 load imb.: force 8.4% pme mesh/force 1.122 Step Time 1342000 2684.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50804e+03 2.43305e+04 1.79057e+04 1.92939e+02 3.39738e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60149e+04 -2.84953e+03 -2.58090e+05 6.20883e+02 -1.43970e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53735e+04 -8.85962e+04 -3.76644e+04 2.96391e+02 -3.91026e+02 Constr. rmsd 3.17815e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1342999 vol min/aver 0.306! load imb.: force 9.1% pme mesh/force 1.162 Step Time 1343000 2686.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48198e+03 2.42363e+04 1.79011e+04 1.75285e+02 3.44668e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60004e+04 -2.71648e+03 -2.58145e+05 5.99390e+02 -1.44020e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52853e+04 -8.87349e+04 -3.76851e+04 2.95919e+02 1.91529e+02 Constr. rmsd 2.99259e-06 DD step 1343999 vol min/aver 0.293 load imb.: force 15.8% pme mesh/force 1.113 Step Time 1344000 2688.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46978e+03 2.48001e+04 1.78144e+04 1.90736e+02 3.48748e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59826e+04 -2.36878e+03 -2.58323e+05 5.83847e+02 -1.43363e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51128e+04 -8.82497e+04 -3.76103e+04 2.94996e+02 -8.45399e+01 Constr. rmsd 2.91464e-06 DD step 1344999 vol min/aver 0.281 load imb.: force 12.1% pme mesh/force 1.111 Step Time 1345000 2690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41212e+03 2.43101e+04 1.78426e+04 1.85536e+02 3.51736e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59994e+04 -1.86766e+03 -2.59389e+05 6.02709e+02 -1.44386e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51539e+04 -8.92325e+04 -3.74218e+04 2.95215e+02 2.71666e+02 Constr. rmsd 2.89989e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1345999 vol min/aver 0.292! load imb.: force 11.0% pme mesh/force 1.102 Step Time 1346000 2692.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32452e+03 2.43289e+04 1.77442e+04 2.01752e+02 3.33859e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60085e+04 -2.41540e+03 -2.58849e+05 5.80605e+02 -1.44738e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49688e+04 -8.97690e+04 -3.73462e+04 2.94224e+02 2.23621e+02 Constr. rmsd 2.94726e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1346999 vol min/aver 0.312! load imb.: force 11.1% pme mesh/force 1.132 Step Time 1347000 2694.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34773e+03 2.44501e+04 1.79402e+04 1.70074e+02 3.47392e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59947e+04 -2.53955e+03 -2.59094e+05 6.07802e+02 -1.44649e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53320e+04 -8.93174e+04 -3.72111e+04 2.96169e+02 6.74405e+01 Constr. rmsd 3.03045e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1347999 vol min/aver 0.317! load imb.: force 10.8% pme mesh/force 1.133 Step Time 1348000 2696.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53652e+03 2.45312e+04 1.78744e+04 1.89647e+02 3.36626e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60055e+04 -2.13280e+03 -2.59279e+05 6.12374e+02 -1.44296e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50574e+04 -8.92383e+04 -3.71706e+04 2.94699e+02 -2.01652e+02 Constr. rmsd 3.04282e-06 DD step 1348999 vol min/aver 0.305 load imb.: force 11.4% pme mesh/force 1.135 Step Time 1349000 2698.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35260e+03 2.44312e+04 1.79142e+04 1.68075e+02 3.42496e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59222e+04 -2.40184e+03 -2.59149e+05 6.16009e+02 -1.44722e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48742e+04 -8.98479e+04 -3.71981e+04 2.93719e+02 5.05623e+02 Constr. rmsd 2.96232e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1349999 vol min/aver 0.304! load imb.: force 10.3% pme mesh/force 1.154 Step Time 1350000 2700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44291e+03 2.40403e+04 1.79933e+04 1.67887e+02 3.45196e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60267e+04 -1.22606e+03 -2.59816e+05 6.20691e+02 -1.44298e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52680e+04 -8.90305e+04 -3.71927e+04 2.95826e+02 2.48197e+02 Constr. rmsd 3.04190e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1350999 vol min/aver 0.309! load imb.: force 9.3% pme mesh/force 1.090 Step Time 1351000 2702.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45299e+03 2.43512e+04 1.80155e+04 1.60285e+02 3.44409e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59671e+04 -2.13289e+03 -2.59062e+05 6.03779e+02 -1.44199e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52810e+04 -8.89185e+04 -3.73562e+04 2.95896e+02 2.43664e+02 Constr. rmsd 2.92341e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1351999 vol min/aver 0.299! load imb.: force 10.0% pme mesh/force 1.161 Step Time 1352000 2704.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46093e+03 2.47558e+04 1.79695e+04 2.04012e+02 3.55694e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60864e+04 -2.51878e+03 -2.58677e+05 6.32835e+02 -1.43529e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61787e+04 -8.73506e+04 -3.71206e+04 3.00701e+02 3.66733e+02 Constr. rmsd 3.07654e-06 DD step 1352999 vol min/aver 0.286 load imb.: force 9.4% pme mesh/force 1.134 Step Time 1353000 2706.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61473e+03 2.45357e+04 1.78585e+04 1.54417e+02 3.40518e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56582e+04 -2.54050e+03 -2.57853e+05 5.98655e+02 -1.43568e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60078e+04 -8.75598e+04 -3.71143e+04 2.99786e+02 1.09256e+02 Constr. rmsd 3.20347e-06 DD step 1353999 vol min/aver 0.282 load imb.: force 9.7% pme mesh/force 1.171 Step Time 1354000 2708.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59979e+03 2.38578e+04 1.79746e+04 2.03824e+02 3.49038e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59722e+04 -2.11079e+03 -2.59353e+05 6.44017e+02 -1.44721e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50330e+04 -8.96883e+04 -3.70949e+04 2.94568e+02 1.97885e+02 Constr. rmsd 2.98817e-06 DD step 1354999 vol min/aver 0.271 load imb.: force 9.8% pme mesh/force 1.134 Step Time 1355000 2710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37557e+03 2.46175e+04 1.78694e+04 1.94654e+02 3.36280e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61470e+04 -2.64851e+03 -2.59163e+05 6.04362e+02 -1.44641e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50314e+04 -8.96091e+04 -3.70394e+04 2.94560e+02 -3.44539e+01 Constr. rmsd 3.02173e-06 DD step 1355999 vol min/aver 0.302 load imb.: force 11.1% pme mesh/force 1.122 Step Time 1356000 2712.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48907e+03 2.40391e+04 1.78871e+04 1.87021e+02 3.40991e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61521e+04 -2.17190e+03 -2.59918e+05 6.17813e+02 -1.45308e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52171e+04 -9.00905e+04 -3.70659e+04 2.95554e+02 -4.38626e+00 Constr. rmsd 3.00623e-06 DD step 1356999 vol min/aver 0.275 load imb.: force 8.9% pme mesh/force 1.153 Step Time 1357000 2714.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51126e+03 2.42200e+04 1.78258e+04 1.76833e+02 3.41263e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61759e+04 -2.30049e+03 -2.58737e+05 6.32907e+02 -1.44082e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52935e+04 -8.87887e+04 -3.71359e+04 2.95962e+02 -4.25722e+02 Constr. rmsd 3.01271e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1357999 vol min/aver 0.282! load imb.: force 12.9% pme mesh/force 1.156 Step Time 1358000 2716.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47351e+03 2.46474e+04 1.78605e+04 2.07191e+02 3.34178e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60043e+04 -3.32072e+03 -2.57733e+05 6.22911e+02 -1.43896e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55799e+04 -8.83158e+04 -3.70004e+04 2.97496e+02 -2.31838e+02 Constr. rmsd 3.06780e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1358999 vol min/aver 0.294! load imb.: force 9.0% pme mesh/force 1.173 Step Time 1359000 2718.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55312e+03 2.44343e+04 1.79360e+04 1.95443e+02 3.39250e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61910e+04 -2.21115e+03 -2.58784e+05 5.89080e+02 -1.43704e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54404e+04 -8.82637e+04 -3.69838e+04 2.96749e+02 -3.18069e+02 Constr. rmsd 3.05273e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1359999 vol min/aver 0.289! load imb.: force 9.0% pme mesh/force 1.140 Step Time 1360000 2720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46479e+03 2.41360e+04 1.79163e+04 1.64393e+02 3.56744e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61312e+04 -2.42271e+03 -2.58693e+05 6.10607e+02 -1.44125e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58235e+04 -8.83016e+04 -3.69694e+04 2.98799e+02 7.52666e+01 Constr. rmsd 3.08946e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1360999 vol min/aver 0.296! load imb.: force 10.7% pme mesh/force 1.108 Step Time 1361000 2722.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51938e+03 2.45534e+04 1.79251e+04 1.94736e+02 3.44722e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63519e+04 -2.31884e+03 -2.59064e+05 6.14661e+02 -1.43777e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48698e+04 -8.89070e+04 -3.70050e+04 2.93694e+02 -3.42559e+02 Constr. rmsd 2.96497e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1361999 vol min/aver 0.306! load imb.: force 9.4% pme mesh/force 1.143 Step Time 1362000 2724.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.73500e+03 2.40326e+04 1.78411e+04 2.13462e+02 3.43202e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62488e+04 -2.37688e+03 -2.59216e+05 6.82031e+02 -1.44408e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49342e+04 -8.94737e+04 -3.69614e+04 2.94039e+02 3.34103e+01 Constr. rmsd 2.96964e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1362999 vol min/aver 0.283! load imb.: force 9.7% pme mesh/force 1.151 Step Time 1363000 2726.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53468e+03 2.43411e+04 1.78618e+04 1.84547e+02 3.42116e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64006e+04 -2.04860e+03 -2.59168e+05 6.28507e+02 -1.43844e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50463e+04 -8.87979e+04 -3.68659e+04 2.94639e+02 -9.91480e+01 Constr. rmsd 2.95776e-06 DD step 1363999 vol min/aver 0.305 load imb.: force 8.3% pme mesh/force 1.178 Step Time 1364000 2728.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38561e+03 2.42454e+04 1.79333e+04 2.18069e+02 3.32785e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64647e+04 -1.66410e+03 -2.60158e+05 6.48324e+02 -1.44598e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52935e+04 -8.93048e+04 -3.68599e+04 2.95963e+02 1.24511e+01 Constr. rmsd 3.01435e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1364999 vol min/aver 0.300! load imb.: force 6.4% pme mesh/force 1.205 Step Time 1365000 2730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48549e+03 2.43203e+04 1.78266e+04 2.14923e+02 3.50917e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65911e+04 -2.00502e+03 -2.59762e+05 6.51439e+02 -1.44168e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53554e+04 -8.88124e+04 -3.68218e+04 2.96294e+02 3.99775e+02 Constr. rmsd 3.17235e-06 DD step 1365999 vol min/aver 0.306 load imb.: force 8.6% pme mesh/force 1.165 Step Time 1366000 2732.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51106e+03 2.40607e+04 1.80190e+04 2.13228e+02 3.58068e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64266e+04 -2.54938e+03 -2.59133e+05 6.09042e+02 -1.44262e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51983e+04 -8.90634e+04 -3.68129e+04 2.95453e+02 4.49441e+01 Constr. rmsd 3.02463e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1366999 vol min/aver 0.306! load imb.: force 10.5% pme mesh/force 1.132 Step Time 1367000 2734.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41564e+03 2.40178e+04 1.79040e+04 1.77519e+02 3.50635e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66680e+04 -2.16722e+03 -2.59678e+05 6.19057e+02 -1.44536e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58804e+04 -8.86560e+04 -3.66343e+04 2.99104e+02 3.79103e+02 Constr. rmsd 3.15311e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1367999 vol min/aver 0.288! load imb.: force 8.8% pme mesh/force 1.137 Step Time 1368000 2736.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32224e+03 2.43807e+04 1.79392e+04 1.61881e+02 3.54998e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65320e+04 -2.27320e+03 -2.59589e+05 5.96219e+02 -1.44380e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58517e+04 -8.85280e+04 -3.66493e+04 2.98950e+02 5.85724e+02 Constr. rmsd 3.13805e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1368999 vol min/aver 0.293! load imb.: force 10.2% pme mesh/force 1.146 Step Time 1369000 2738.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52822e+03 2.44033e+04 1.78217e+04 1.82508e+02 3.47209e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65818e+04 -2.69610e+03 -2.58989e+05 5.97027e+02 -1.44099e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61569e+04 -8.79419e+04 -3.64906e+04 3.00584e+02 1.23364e+02 Constr. rmsd 2.91113e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1369999 vol min/aver 0.299! load imb.: force 10.5% pme mesh/force 1.119 Step Time 1370000 2740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57281e+03 2.38979e+04 1.79806e+04 1.71019e+02 3.49113e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63766e+04 -2.62049e+03 -2.58915e+05 6.48786e+02 -1.44397e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54123e+04 -8.89844e+04 -3.62995e+04 2.96598e+02 -4.52532e+02 Constr. rmsd 2.99100e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1370999 vol min/aver 0.293! load imb.: force 12.4% pme mesh/force 1.125 Step Time 1371000 2742.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59560e+03 2.40088e+04 1.79646e+04 1.88289e+02 3.44773e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66596e+04 -2.18694e+03 -2.60365e+05 6.04692e+02 -1.45083e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47937e+04 -9.02894e+04 -3.62658e+04 2.93287e+02 9.95105e+01 Constr. rmsd 2.94555e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1371999 vol min/aver 0.289! load imb.: force 11.5% pme mesh/force 1.090 Step Time 1372000 2744.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42049e+03 2.43028e+04 1.77371e+04 1.61846e+02 3.47883e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64455e+04 -2.17701e+03 -2.60152e+05 6.08751e+02 -1.45174e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48766e+04 -9.02972e+04 -3.64152e+04 2.93731e+02 -2.16081e+02 Constr. rmsd 2.97910e-06 DD step 1372999 vol min/aver 0.306 load imb.: force 8.8% pme mesh/force 1.148 Step Time 1373000 2746.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50796e+03 2.41138e+04 1.80773e+04 2.09146e+02 3.55638e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66533e+04 -2.20031e+03 -2.60433e+05 6.28677e+02 -1.44886e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54676e+04 -8.94188e+04 -3.63478e+04 2.96895e+02 1.68615e+02 Constr. rmsd 3.05908e-06 DD step 1373999 vol min/aver 0.290 load imb.: force 10.0% pme mesh/force 1.107 Step Time 1374000 2748.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66759e+03 2.40688e+04 1.78572e+04 2.09260e+02 3.46358e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63907e+04 -1.61640e+03 -2.60295e+05 5.98119e+02 -1.44656e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46523e+04 -9.00036e+04 -3.61484e+04 2.92531e+02 9.27662e+01 Constr. rmsd 2.91015e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1374999 vol min/aver 0.285! load imb.: force 9.0% pme mesh/force 1.150 Step Time 1375000 2750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56160e+03 2.41298e+04 1.78794e+04 2.24101e+02 3.46276e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65234e+04 -2.33056e+03 -2.59289e+05 6.55408e+02 -1.44183e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52189e+04 -8.89646e+04 -3.62110e+04 2.95563e+02 -9.07279e+01 Constr. rmsd 3.04777e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1375999 vol min/aver 0.301! load imb.: force 10.5% pme mesh/force 1.167 Step Time 1376000 2752.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45398e+03 2.39757e+04 1.77786e+04 2.35122e+02 3.53306e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65163e+04 -2.40926e+03 -2.59277e+05 6.60478e+02 -1.44533e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54667e+04 -8.90665e+04 -3.61724e+04 2.96890e+02 -5.97220e+01 Constr. rmsd 3.02156e-06 DD step 1376999 vol min/aver 0.308 load imb.: force 11.7% pme mesh/force 1.087 Step Time 1377000 2754.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48436e+03 2.37649e+04 1.79121e+04 2.12667e+02 3.44983e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62658e+04 -2.57461e+03 -2.58887e+05 6.05548e+02 -1.44766e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51315e+04 -8.96346e+04 -3.62490e+04 2.95095e+02 5.86765e+01 Constr. rmsd 3.03485e-06 DD step 1377999 vol min/aver 0.307 load imb.: force 9.3% pme mesh/force 1.133 Step Time 1378000 2756.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45858e+03 2.38231e+04 1.79596e+04 1.85507e+02 3.51636e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61239e+04 -1.98440e+03 -2.59924e+05 6.37671e+02 -1.45203e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42802e+04 -9.09231e+04 -3.60304e+04 2.90539e+02 -1.50805e+01 Constr. rmsd 2.86299e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1378999 vol min/aver 0.309! load imb.: force 9.5% pme mesh/force 1.193 Step Time 1379000 2758.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34146e+03 2.39574e+04 1.77445e+04 1.89359e+02 3.34766e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62000e+04 -2.56189e+03 -2.59690e+05 6.22384e+02 -1.45849e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45832e+04 -9.12660e+04 -3.60345e+04 2.92160e+02 -3.45919e+02 Constr. rmsd 2.91977e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1379999 vol min/aver 0.310! load imb.: force 9.3% pme mesh/force 1.117 Step Time 1380000 2760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37016e+03 2.41408e+04 1.77756e+04 1.77564e+02 3.34805e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59976e+04 -1.88929e+03 -2.59881e+05 6.39301e+02 -1.45322e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51849e+04 -9.01369e+04 -3.60258e+04 2.95381e+02 5.02720e+01 Constr. rmsd 2.98368e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1380999 vol min/aver 0.285! load imb.: force 9.4% pme mesh/force 1.143 Step Time 1381000 2762.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67075e+03 2.38878e+04 1.77596e+04 1.59975e+02 3.36390e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61730e+04 -2.10307e+03 -2.59397e+05 5.76994e+02 -1.44908e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46897e+04 -9.02185e+04 -3.58795e+04 2.92730e+02 7.85816e+01 Constr. rmsd 2.90908e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1381999 vol min/aver 0.289! load imb.: force 8.2% pme mesh/force 1.141 Step Time 1382000 2764.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37263e+03 2.41983e+04 1.79396e+04 1.78888e+02 3.48892e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60140e+04 -2.04929e+03 -2.59838e+05 6.59179e+02 -1.45035e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51106e+04 -8.99246e+04 -3.58777e+04 2.94984e+02 8.02251e+02 Constr. rmsd 3.07450e-06 DD step 1382999 vol min/aver 0.306 load imb.: force 10.3% pme mesh/force 1.103 Step Time 1383000 2766.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57558e+03 2.44129e+04 1.79168e+04 2.05140e+02 3.33638e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60139e+04 -1.89042e+03 -2.59125e+05 5.89792e+02 -1.43965e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51769e+04 -8.87877e+04 -3.58416e+04 2.95339e+02 -2.76655e+02 Constr. rmsd 3.10903e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1383999 vol min/aver 0.317! load imb.: force 11.4% pme mesh/force 1.090 Step Time 1384000 2768.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62388e+03 2.41179e+04 1.80397e+04 2.13477e+02 3.40120e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60675e+04 -1.68997e+03 -2.59468e+05 6.39819e+02 -1.44055e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58755e+04 -8.81795e+04 -3.60188e+04 2.99078e+02 -4.30501e-01 Constr. rmsd 2.96682e-06 DD step 1384999 vol min/aver 0.305 load imb.: force 9.8% pme mesh/force 1.160 Step Time 1385000 2770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66778e+03 2.45513e+04 1.79582e+04 1.75691e+02 3.46846e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62400e+04 -2.21736e+03 -2.58931e+05 5.86117e+02 -1.43501e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55197e+04 -8.79811e+04 -3.59004e+04 2.97173e+02 -2.03790e+02 Constr. rmsd 3.11861e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1385999 vol min/aver 0.305! load imb.: force 11.0% pme mesh/force 1.131 Step Time 1386000 2772.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42321e+03 2.42317e+04 1.77590e+04 2.04375e+02 3.39305e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60674e+04 -2.24456e+03 -2.59208e+05 6.13669e+02 -1.44760e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53820e+04 -8.93782e+04 -3.60446e+04 2.96436e+02 -7.30729e+01 Constr. rmsd 3.01970e-06 DD step 1386999 vol min/aver 0.299 load imb.: force 9.8% pme mesh/force 1.151 Step Time 1387000 2774.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43624e+03 2.45738e+04 1.79169e+04 1.85577e+02 3.48632e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62267e+04 -2.07553e+03 -2.58642e+05 6.70693e+02 -1.43221e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52412e+04 -8.79800e+04 -3.60470e+04 2.95683e+02 -3.70285e+02 Constr. rmsd 3.06277e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1387999 vol min/aver 0.301! load imb.: force 8.6% pme mesh/force 1.136 Step Time 1388000 2776.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43685e+03 2.47611e+04 1.78596e+04 1.90359e+02 3.41407e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62969e+04 -2.14218e+03 -2.59001e+05 6.34445e+02 -1.43550e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56613e+04 -8.78886e+04 -3.58573e+04 2.97931e+02 -1.91808e+02 Constr. rmsd 2.98481e-06 DD step 1388999 vol min/aver 0.308 load imb.: force 10.7% pme mesh/force 1.134 Step Time 1389000 2778.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55519e+03 2.43359e+04 1.79314e+04 1.86192e+02 3.37179e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63308e+04 -1.88695e+03 -2.58880e+05 6.40664e+02 -1.43415e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62029e+04 -8.72126e+04 -3.56144e+04 3.00830e+02 1.05111e+02 Constr. rmsd 3.12763e-06 DD step 1389999 vol min/aver 0.297 load imb.: force 13.9% pme mesh/force 1.144 Step Time 1390000 2780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52100e+03 2.45660e+04 1.79078e+04 1.72989e+02 3.27048e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61425e+04 -2.94623e+03 -2.58462e+05 6.31583e+02 -1.44195e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57070e+04 -8.84884e+04 -3.57174e+04 2.98176e+02 -4.13505e+02 Constr. rmsd 2.98841e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1390999 vol min/aver 0.293! load imb.: force 13.8% pme mesh/force 1.075 Step Time 1391000 2782.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23890e+03 2.43603e+04 1.75647e+04 1.64547e+02 3.42155e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61072e+04 -2.92750e+03 -2.58553e+05 6.45805e+02 -1.44977e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57628e+04 -8.92147e+04 -3.58020e+04 2.98475e+02 -2.75594e+02 Constr. rmsd 3.06349e-06 DD step 1391999 vol min/aver 0.280 load imb.: force 10.0% pme mesh/force 1.135 Step Time 1392000 2784.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43092e+03 2.43610e+04 1.78924e+04 2.26600e+02 3.23829e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59711e+04 -1.77675e+03 -2.59794e+05 6.13548e+02 -1.44837e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50569e+04 -8.97798e+04 -3.56665e+04 2.94696e+02 -2.08175e+01 Constr. rmsd 3.02268e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1392999 vol min/aver 0.286! load imb.: force 7.1% pme mesh/force 1.164 Step Time 1393000 2786.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47886e+03 2.40922e+04 1.77117e+04 1.80493e+02 3.52162e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63828e+04 -2.12050e+03 -2.59476e+05 5.65020e+02 -1.44664e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50218e+04 -8.96422e+04 -3.55360e+04 2.94508e+02 2.95637e+02 Constr. rmsd 2.96037e-06 DD step 1393999 vol min/aver 0.294 load imb.: force 8.7% pme mesh/force 1.140 Step Time 1394000 2788.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52186e+03 2.45598e+04 1.79398e+04 1.90096e+02 3.29738e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62228e+04 -1.94392e+03 -2.59448e+05 6.19851e+02 -1.44040e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44326e+04 -8.96074e+04 -3.56635e+04 2.91355e+02 -3.95191e+02 Constr. rmsd 2.99596e-06 DD step 1394999 vol min/aver 0.294 load imb.: force 12.0% pme mesh/force 1.129 Step Time 1395000 2790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42487e+03 2.45708e+04 1.78081e+04 2.05453e+02 3.44826e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62684e+04 -2.47720e+03 -2.59088e+05 6.88499e+02 -1.44151e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45284e+04 -8.96230e+04 -3.55997e+04 2.91867e+02 -1.15004e+02 Constr. rmsd 2.87687e-06 DD step 1395999 vol min/aver 0.287 load imb.: force 8.7% pme mesh/force 1.137 Step Time 1396000 2792.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51875e+03 2.37816e+04 1.78401e+04 1.57704e+02 3.38949e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64349e+04 -2.36261e+03 -2.59203e+05 6.04853e+02 -1.44838e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50158e+04 -8.98220e+04 -3.55284e+04 2.94476e+02 -3.70397e+01 Constr. rmsd 2.89920e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1396999 vol min/aver 0.263! load imb.: force 11.0% pme mesh/force 1.097 Step Time 1397000 2794.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51487e+03 2.42659e+04 1.78370e+04 1.61753e+02 3.45997e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64880e+04 -2.11978e+03 -2.59190e+05 6.32407e+02 -1.43950e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44635e+04 -8.94865e+04 -3.55031e+04 2.91520e+02 9.08884e+01 Constr. rmsd 3.01321e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1397999 vol min/aver 0.258! load imb.: force 10.5% pme mesh/force 1.159 Step Time 1398000 2796.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45205e+03 2.39815e+04 1.76846e+04 1.70640e+02 3.39208e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66703e+04 -1.95511e+03 -2.59756e+05 6.34212e+02 -1.44725e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51552e+04 -8.95701e+04 -3.55177e+04 2.95223e+02 -1.88862e+02 Constr. rmsd 3.14287e-06 DD step 1398999 vol min/aver 0.285 load imb.: force 10.0% pme mesh/force 1.137 Step Time 1399000 2798.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51347e+03 2.47894e+04 1.77959e+04 1.84271e+02 3.35024e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64516e+04 -2.16095e+03 -2.58811e+05 5.92831e+02 -1.43294e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47072e+04 -8.85869e+04 -3.54704e+04 2.92824e+02 -5.01484e+02 Constr. rmsd 3.05689e-06 DD step 1399999 vol min/aver 0.276 load imb.: force 10.2% pme mesh/force 1.145 Step Time 1400000 2800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42386e+03 2.41004e+04 1.78349e+04 1.98993e+02 3.29065e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65519e+04 -1.58954e+03 -2.60755e+05 6.28094e+02 -1.45316e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47425e+04 -9.05732e+04 -3.52701e+04 2.93013e+02 3.30774e+01 Constr. rmsd 3.07268e-06 DD step 1400999 vol min/aver 0.286 load imb.: force 8.5% pme mesh/force 1.128 Step Time 1401000 2802.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65477e+03 2.43943e+04 1.79078e+04 1.57282e+02 3.37732e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66476e+04 -2.19272e+03 -2.59751e+05 6.06636e+02 -1.44198e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54021e+04 -8.87957e+04 -3.52634e+04 2.96544e+02 -1.75621e+02 Constr. rmsd 2.98517e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1401999 vol min/aver 0.306! load imb.: force 9.2% pme mesh/force 1.152 Step Time 1402000 2804.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37363e+03 2.41674e+04 1.77537e+04 2.08198e+02 3.37659e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64839e+04 -2.06795e+03 -2.59522e+05 6.39120e+02 -1.44588e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51603e+04 -8.94275e+04 -3.51837e+04 2.95250e+02 1.80157e+01 Constr. rmsd 3.07760e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1402999 vol min/aver 0.298! load imb.: force 8.6% pme mesh/force 1.121 Step Time 1403000 2806.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22522e+03 2.40907e+04 1.77266e+04 1.68568e+02 3.43308e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66070e+04 -1.79339e+03 -2.60351e+05 6.22601e+02 -1.45270e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50260e+04 -9.02443e+04 -3.51137e+04 2.94531e+02 3.18204e+02 Constr. rmsd 3.00499e-06 DD step 1403999 vol min/aver 0.287 load imb.: force 10.7% pme mesh/force 1.151 Step Time 1404000 2808.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42756e+03 2.43921e+04 1.78349e+04 1.80019e+02 3.44108e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63446e+04 -2.45659e+03 -2.59226e+05 6.21463e+02 -1.44440e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51429e+04 -8.92975e+04 -3.52546e+04 2.95157e+02 -4.01097e+02 Constr. rmsd 3.00582e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1404999 vol min/aver 0.290! load imb.: force 16.1% pme mesh/force 1.118 Step Time 1405000 2810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44649e+03 2.49310e+04 1.76961e+04 1.89830e+02 3.33632e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64280e+04 -2.64778e+03 -2.59284e+05 6.43626e+02 -1.44261e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51524e+04 -8.91084e+04 -3.51165e+04 2.95208e+02 -4.12918e+02 Constr. rmsd 3.06338e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1405999 vol min/aver 0.304! load imb.: force 8.9% pme mesh/force 1.172 Step Time 1406000 2812.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57634e+03 2.41707e+04 1.80741e+04 1.99358e+02 3.50486e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65156e+04 -2.65342e+03 -2.58949e+05 6.13309e+02 -1.43948e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58604e+04 -8.80879e+04 -3.50220e+04 2.98997e+02 2.56256e+02 Constr. rmsd 3.05534e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1406999 vol min/aver 0.304! load imb.: force 9.2% pme mesh/force 1.140 Step Time 1407000 2814.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38071e+03 2.43650e+04 1.80480e+04 1.81440e+02 3.53047e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63110e+04 -2.19976e+03 -2.58947e+05 6.34754e+02 -1.43695e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52177e+04 -8.84777e+04 -3.49451e+04 2.95557e+02 4.21238e+01 Constr. rmsd 3.13911e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1407999 vol min/aver 0.294! load imb.: force 11.9% pme mesh/force 1.132 Step Time 1408000 2816.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39381e+03 2.42501e+04 1.78894e+04 1.80717e+02 3.47614e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66273e+04 -2.56564e+03 -2.58735e+05 6.09173e+02 -1.43874e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52970e+04 -8.85766e+04 -3.49666e+04 2.95981e+02 1.43776e+02 Constr. rmsd 3.09801e-06 DD step 1408999 vol min/aver 0.308 load imb.: force 17.1% pme mesh/force 1.092 Step Time 1409000 2818.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67156e+03 2.43278e+04 1.79038e+04 1.77401e+02 3.39493e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62945e+04 -2.79596e+03 -2.58798e+05 6.36601e+02 -1.44188e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56921e+04 -8.84957e+04 -3.50781e+04 2.98096e+02 -5.45881e+02 Constr. rmsd 3.06330e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1409999 vol min/aver 0.299! load imb.: force 9.9% pme mesh/force 1.137 Step Time 1410000 2820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28994e+03 2.40640e+04 1.79747e+04 1.74100e+02 3.61502e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65393e+04 -2.34712e+03 -2.59654e+05 6.25133e+02 -1.44719e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49553e+04 -8.97639e+04 -3.49462e+04 2.94152e+02 2.76352e+02 Constr. rmsd 2.90921e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1410999 vol min/aver 0.294! load imb.: force 11.5% pme mesh/force 1.125 Step Time 1411000 2822.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58714e+03 2.40034e+04 1.77589e+04 1.59743e+02 3.50807e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63055e+04 -2.12321e+03 -2.59099e+05 6.07687e+02 -1.44292e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46897e+04 -8.96019e+04 -3.49499e+04 2.92731e+02 -1.67345e+02 Constr. rmsd 2.91198e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1411999 vol min/aver 0.303! load imb.: force 10.2% pme mesh/force 1.126 Step Time 1412000 2824.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57456e+03 2.41243e+04 1.78528e+04 1.75485e+02 3.42381e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63250e+04 -2.14589e+03 -2.59340e+05 6.50355e+02 -1.44360e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54419e+04 -8.89178e+04 -3.49804e+04 2.96757e+02 -1.28994e+02 Constr. rmsd 2.95437e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1412999 vol min/aver 0.306! load imb.: force 10.4% pme mesh/force 1.147 Step Time 1413000 2826.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55976e+03 2.41653e+04 1.79002e+04 1.80230e+02 3.34751e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63379e+04 -1.88388e+03 -2.59265e+05 6.18373e+02 -1.44039e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49572e+04 -8.90823e+04 -3.49311e+04 2.94162e+02 -1.07359e+02 Constr. rmsd 3.05246e-06 DD step 1413999 vol min/aver 0.300 load imb.: force 11.5% pme mesh/force 1.152 Step Time 1414000 2828.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37373e+03 2.43292e+04 1.78418e+04 1.72834e+02 3.54869e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64545e+04 -2.87138e+03 -2.58317e+05 6.56667e+02 -1.43811e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49762e+04 -8.88348e+04 -3.48551e+04 2.94264e+02 9.60206e+01 Constr. rmsd 2.80890e-06 DD step 1414999 vol min/aver 0.312 load imb.: force 7.7% pme mesh/force 1.139 Step Time 1415000 2830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46144e+03 2.43586e+04 1.77543e+04 1.97489e+02 3.36080e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65909e+04 -2.52740e+03 -2.59438e+05 6.71781e+02 -1.44570e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58427e+04 -8.87275e+04 -3.46026e+04 2.98902e+02 -4.24607e+02 Constr. rmsd 3.02087e-06 DD step 1415999 vol min/aver 0.309 load imb.: force 10.9% pme mesh/force 1.143 Step Time 1416000 2832.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43964e+03 2.42443e+04 1.78871e+04 1.65976e+02 3.41127e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66689e+04 -2.20882e+03 -2.58842e+05 5.94446e+02 -1.43639e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58619e+04 -8.77773e+04 -3.45888e+04 2.99005e+02 1.19174e+02 Constr. rmsd 3.18381e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1416999 vol min/aver 0.303! load imb.: force 11.6% pme mesh/force 1.113 Step Time 1417000 2834.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64341e+03 2.42371e+04 1.78870e+04 1.69080e+02 3.50765e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64284e+04 -2.95561e+03 -2.58515e+05 6.28834e+02 -1.43970e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55130e+04 -8.84565e+04 -3.45856e+04 2.97138e+02 -1.68920e+02 Constr. rmsd 3.00554e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1417999 vol min/aver 0.309! load imb.: force 7.6% pme mesh/force 1.158 Step Time 1418000 2836.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55814e+03 2.45925e+04 1.78921e+04 2.13098e+02 3.46371e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64418e+04 -2.39916e+03 -2.58967e+05 6.07443e+02 -1.43597e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51137e+04 -8.84834e+04 -3.46055e+04 2.95000e+02 -4.07082e+02 Constr. rmsd 2.94536e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1418999 vol min/aver 0.310! load imb.: force 10.7% pme mesh/force 1.109 Step Time 1419000 2838.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58590e+03 2.39828e+04 1.77552e+04 2.12929e+02 3.41642e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63630e+04 -1.99729e+03 -2.59746e+05 6.34027e+02 -1.44793e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50908e+04 -8.97025e+04 -3.44999e+04 2.94878e+02 -4.53899e+01 Constr. rmsd 2.98234e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1419999 vol min/aver 0.320! load imb.: force 9.7% pme mesh/force 1.144 Step Time 1420000 2840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31981e+03 2.42688e+04 1.77786e+04 1.80142e+02 3.45864e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64475e+04 -2.34359e+03 -2.59625e+05 5.74219e+02 -1.44941e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51064e+04 -8.98349e+04 -3.45991e+04 2.94961e+02 3.17743e+02 Constr. rmsd 2.95112e-06 DD step 1420999 vol min/aver 0.298 load imb.: force 9.5% pme mesh/force 1.139 Step Time 1421000 2842.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50428e+03 2.41804e+04 1.78333e+04 1.94798e+02 3.42382e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63878e+04 -1.66452e+03 -2.60156e+05 6.20422e+02 -1.44676e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53582e+04 -8.93180e+04 -3.45029e+04 2.96309e+02 -2.79560e+02 Constr. rmsd 2.98402e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1421999 vol min/aver 0.296! load imb.: force 7.9% pme mesh/force 1.140 Step Time 1422000 2844.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46697e+03 2.43912e+04 1.78693e+04 2.07530e+02 3.37135e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61720e+04 -2.29169e+03 -2.58972e+05 6.41781e+02 -1.44143e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51849e+04 -8.89584e+04 -3.43127e+04 2.95381e+02 1.07913e+01 Constr. rmsd 2.97664e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1422999 vol min/aver 0.302! load imb.: force 9.9% pme mesh/force 1.102 Step Time 1423000 2846.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63294e+03 2.44580e+04 1.79412e+04 1.74994e+02 3.46839e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65027e+04 -1.85001e+03 -2.59938e+05 6.18051e+02 -1.43992e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53489e+04 -8.86428e+04 -3.42603e+04 2.96259e+02 -1.22169e+02 Constr. rmsd 2.94713e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1423999 vol min/aver 0.321! load imb.: force 15.2% pme mesh/force 1.121 Step Time 1424000 2848.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29710e+03 2.45726e+04 1.78440e+04 1.66893e+02 3.44516e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62396e+04 -1.92542e+03 -2.59605e+05 6.15140e+02 -1.44349e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51703e+04 -8.91791e+04 -3.43368e+04 2.95303e+02 2.86040e+02 Constr. rmsd 2.98050e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1424999 vol min/aver 0.308! load imb.: force 15.7% pme mesh/force 1.124 Step Time 1425000 2850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46725e+03 2.45720e+04 1.79744e+04 1.63538e+02 3.47163e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63845e+04 -2.50457e+03 -2.58623e+05 6.48496e+02 -1.43446e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55703e+04 -8.78759e+04 -3.44784e+04 2.97444e+02 3.01357e+02 Constr. rmsd 3.03486e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1425999 vol min/aver 0.312! load imb.: force 12.1% pme mesh/force 1.107 Step Time 1426000 2852.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55769e+03 2.45537e+04 1.79095e+04 1.93322e+02 3.30871e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60341e+04 -1.84523e+03 -2.58718e+05 6.45705e+02 -1.43360e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55189e+04 -8.78412e+04 -3.45344e+04 2.97169e+02 1.58980e+02 Constr. rmsd 3.06657e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1426999 vol min/aver 0.298! load imb.: force 9.3% pme mesh/force 1.121 Step Time 1427000 2854.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38045e+03 2.43795e+04 1.79209e+04 1.69577e+02 3.43725e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59762e+04 -1.56440e+03 -2.59477e+05 6.12972e+02 -1.44164e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58980e+04 -8.82661e+04 -3.44346e+04 2.99198e+02 1.36768e+01 Constr. rmsd 3.01699e-06 DD step 1427999 vol min/aver 0.308 load imb.: force 13.0% pme mesh/force 1.079 Step Time 1428000 2856.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49218e+03 2.41323e+04 1.78241e+04 1.81657e+02 3.38394e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62553e+04 -1.90887e+03 -2.59471e+05 5.95090e+02 -1.44516e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50657e+04 -8.94499e+04 -3.44712e+04 2.94743e+02 3.43416e+00 Constr. rmsd 3.06803e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1428999 vol min/aver 0.276! load imb.: force 11.5% pme mesh/force 1.155 Step Time 1429000 2858.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53220e+03 2.44245e+04 1.77206e+04 1.97585e+02 3.46653e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61135e+04 -2.43742e+03 -2.58415e+05 6.07355e+02 -1.43790e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51906e+04 -8.85991e+04 -3.44538e+04 2.95412e+02 6.18942e+01 Constr. rmsd 2.92069e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1429999 vol min/aver 0.295! load imb.: force 9.9% pme mesh/force 1.136 Step Time 1430000 2860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70487e+03 2.43431e+04 1.76932e+04 1.83874e+02 3.36836e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62081e+04 -1.91217e+03 -2.58948e+05 6.38259e+02 -1.43721e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58664e+04 -8.78544e+04 -3.43572e+04 2.99029e+02 -1.76795e+02 Constr. rmsd 2.97933e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1430999 vol min/aver 0.298! load imb.: force 10.9% pme mesh/force 1.125 Step Time 1431000 2862.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51874e+03 2.39580e+04 1.78436e+04 1.85741e+02 3.38841e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60433e+04 -2.05273e+03 -2.58869e+05 5.89003e+02 -1.44395e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53528e+04 -8.90418e+04 -3.42805e+04 2.96280e+02 -2.61147e+01 Constr. rmsd 2.95921e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1431999 vol min/aver 0.292! load imb.: force 22.9% pme mesh/force 1.013 Step Time 1432000 2864.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47922e+03 2.45181e+04 1.76746e+04 1.75744e+02 3.39351e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60460e+04 -2.36884e+03 -2.57821e+05 6.00031e+02 -1.43303e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62813e+04 -8.70217e+04 -3.42986e+04 3.01250e+02 3.57922e+02 Constr. rmsd 3.06430e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1432999 vol min/aver 0.292! load imb.: force 10.4% pme mesh/force 1.088 Step Time 1433000 2866.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58820e+03 2.45058e+04 1.80135e+04 1.92697e+02 3.52187e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59347e+04 -2.77106e+03 -2.57313e+05 6.17328e+02 -1.42710e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59724e+04 -8.67379e+04 -3.42508e+04 2.99596e+02 1.05754e+02 Constr. rmsd 3.16062e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1433999 vol min/aver 0.292! load imb.: force 10.7% pme mesh/force 1.117 Step Time 1434000 2868.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45975e+03 2.48291e+04 1.80761e+04 1.84776e+02 3.40033e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57335e+04 -2.86750e+03 -2.57483e+05 6.42555e+02 -1.43024e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56635e+04 -8.73608e+04 -3.41748e+04 2.97943e+02 -4.10196e+02 Constr. rmsd 3.10151e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1434999 vol min/aver 0.294! load imb.: force 12.4% pme mesh/force 1.107 Step Time 1435000 2870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41532e+03 2.43161e+04 1.78695e+04 2.05581e+02 3.50503e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60147e+04 -1.92450e+03 -2.58558e+05 6.68615e+02 -1.43488e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55671e+04 -8.79207e+04 -3.40889e+04 2.97427e+02 5.22987e+02 Constr. rmsd 3.11352e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1435999 vol min/aver 0.297! load imb.: force 9.9% pme mesh/force 1.126 Step Time 1436000 2872.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41772e+03 2.42301e+04 1.77849e+04 1.87164e+02 3.43715e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59748e+04 -2.10888e+03 -2.58006e+05 6.57552e+02 -1.43425e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59856e+04 -8.74393e+04 -3.40331e+04 2.99667e+02 -9.36088e+01 Constr. rmsd 3.06384e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1436999 vol min/aver 0.311! load imb.: force 11.8% pme mesh/force 1.114 Step Time 1437000 2874.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47052e+03 2.42677e+04 1.78671e+04 2.03236e+02 3.48487e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61184e+04 -2.87344e+03 -2.57723e+05 6.29146e+02 -1.43555e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49483e+04 -8.86067e+04 -3.38453e+04 2.94115e+02 -5.16279e+01 Constr. rmsd 2.96675e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1437999 vol min/aver 0.316! load imb.: force 8.9% pme mesh/force 1.096 Step Time 1438000 2876.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58191e+03 2.47703e+04 1.78135e+04 1.81745e+02 3.41592e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57426e+04 -3.30339e+03 -2.57258e+05 5.98971e+02 -1.43456e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50052e+04 -8.84512e+04 -3.36221e+04 2.94419e+02 -3.24234e+02 Constr. rmsd 3.02969e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1438999 vol min/aver 0.314! load imb.: force 10.8% pme mesh/force 1.117 Step Time 1439000 2878.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37524e+03 2.41350e+04 1.78501e+04 2.18662e+02 3.49782e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61076e+04 -2.44819e+03 -2.59093e+05 5.91592e+02 -1.44765e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53822e+04 -8.93831e+04 -3.35525e+04 2.96437e+02 4.41881e+02 Constr. rmsd 2.89875e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1439999 vol min/aver 0.322! load imb.: force 15.2% pme mesh/force 1.063 Step Time 1440000 2880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52159e+03 2.44666e+04 1.78224e+04 1.56822e+02 3.48591e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62761e+04 -2.26117e+03 -2.59140e+05 6.07253e+02 -1.44064e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55631e+04 -8.85008e+04 -3.35892e+04 2.97406e+02 2.14242e+02 Constr. rmsd 2.84586e-06 DD step 1440999 vol min/aver 0.315 load imb.: force 12.8% pme mesh/force 1.118 Step Time 1441000 2882.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58438e+03 2.47285e+04 1.79352e+04 1.84979e+02 3.41195e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57443e+04 -2.61294e+03 -2.57741e+05 6.09802e+02 -1.43155e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54491e+04 -8.77056e+04 -3.36162e+04 2.96795e+02 2.13648e+02 Constr. rmsd 3.04850e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1441999 vol min/aver 0.320! load imb.: force 13.8% pme mesh/force 1.066 Step Time 1442000 2884.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37688e+03 2.43219e+04 1.78811e+04 1.94577e+02 3.47588e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60945e+04 -2.27693e+03 -2.58459e+05 6.58022e+02 -1.43733e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56661e+04 -8.80668e+04 -3.38041e+04 2.97957e+02 -1.51562e+02 Constr. rmsd 3.16278e-06 DD step 1442999 vol min/aver 0.320 load imb.: force 9.4% pme mesh/force 1.121 Step Time 1443000 2886.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29423e+03 2.49242e+04 1.77520e+04 2.27166e+02 3.52002e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61669e+04 -2.65541e+03 -2.58646e+05 6.19651e+02 -1.43797e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56168e+04 -8.81803e+04 -3.37655e+04 2.97693e+02 3.51504e+02 Constr. rmsd 3.10697e-06 DD step 1443999 vol min/aver 0.323 load imb.: force 9.5% pme mesh/force 1.116 Step Time 1444000 2888.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43826e+03 2.41670e+04 1.78818e+04 2.30319e+02 3.45394e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59347e+04 -1.87658e+03 -2.59117e+05 6.38232e+02 -1.44250e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55822e+04 -8.86673e+04 -3.36388e+04 2.97508e+02 1.52514e+02 Constr. rmsd 2.98955e-06 DD step 1444999 vol min/aver 0.311 load imb.: force 8.3% pme mesh/force 1.118 Step Time 1445000 2890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58109e+03 2.44396e+04 1.79993e+04 1.80510e+02 3.41921e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60607e+04 -2.22658e+03 -2.58472e+05 5.86567e+02 -1.43431e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54442e+04 -8.79873e+04 -3.34156e+04 2.96769e+02 1.76595e+02 Constr. rmsd 2.95397e-06 DD step 1445999 vol min/aver 0.298 load imb.: force 10.5% pme mesh/force 1.091 Step Time 1446000 2892.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33620e+03 2.44722e+04 1.77903e+04 2.16473e+02 3.49274e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61066e+04 -2.73156e+03 -2.58210e+05 5.87692e+02 -1.43939e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60410e+04 -8.78980e+04 -3.34648e+04 2.99964e+02 -7.90319e+01 Constr. rmsd 3.10217e-06 DD step 1446999 vol min/aver 0.309 load imb.: force 10.9% pme mesh/force 1.115 Step Time 1447000 2894.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32814e+03 2.44759e+04 1.78838e+04 2.32370e+02 3.35185e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57512e+04 -2.31552e+03 -2.58632e+05 6.00495e+02 -1.44324e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61316e+04 -8.81921e+04 -3.33745e+04 3.00449e+02 1.09336e+02 Constr. rmsd 3.09858e-06 DD step 1447999 vol min/aver 0.320 load imb.: force 10.3% pme mesh/force 1.163 Step Time 1448000 2896.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53232e+03 2.40369e+04 1.79957e+04 1.91493e+02 3.48154e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60511e+04 -2.76400e+03 -2.58464e+05 6.32041e+02 -1.44306e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57071e+04 -8.85993e+04 -3.34752e+04 2.98177e+02 2.65242e+02 Constr. rmsd 3.08320e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1448999 vol min/aver 0.315! load imb.: force 9.8% pme mesh/force 1.081 Step Time 1449000 2898.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52382e+03 2.43705e+04 1.77927e+04 1.99213e+02 3.39331e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60259e+04 -2.71278e+03 -2.58690e+05 6.24391e+02 -1.44473e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58401e+04 -8.86329e+04 -3.33558e+04 2.98888e+02 4.05086e+01 Constr. rmsd 2.94828e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1449999 vol min/aver 0.318! load imb.: force 9.9% pme mesh/force 1.103 Step Time 1450000 2900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52322e+03 2.44817e+04 1.78796e+04 1.91908e+02 3.42572e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59430e+04 -2.46979e+03 -2.58681e+05 6.54437e+02 -1.44051e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46534e+04 -8.93974e+04 -3.33406e+04 2.92536e+02 2.19618e+02 Constr. rmsd 2.85590e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1450999 vol min/aver 0.317! load imb.: force 12.6% pme mesh/force 1.130 Step Time 1451000 2902.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52152e+03 2.39700e+04 1.77030e+04 1.55487e+02 3.51209e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63343e+04 -2.05751e+03 -2.59248e+05 6.60132e+02 -1.44449e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49920e+04 -8.94572e+04 -3.32411e+04 2.94349e+02 2.21712e+02 Constr. rmsd 2.91042e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1451999 vol min/aver 0.317! load imb.: force 13.1% pme mesh/force 1.137 Step Time 1452000 2904.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59691e+03 2.46447e+04 1.77874e+04 1.84915e+02 3.48599e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61665e+04 -2.30984e+03 -2.59020e+05 6.10945e+02 -1.43852e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51392e+04 -8.87129e+04 -3.32173e+04 2.95137e+02 9.68265e+01 Constr. rmsd 2.97849e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1452999 vol min/aver 0.300! load imb.: force 10.0% pme mesh/force 1.117 Step Time 1453000 2906.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45709e+03 2.47662e+04 1.78237e+04 1.53079e+02 3.34452e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58903e+04 -1.92997e+03 -2.58433e+05 6.15946e+02 -1.43312e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63813e+04 -8.69311e+04 -3.31744e+04 3.01785e+02 4.09298e+02 Constr. rmsd 3.06023e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1453999 vol min/aver 0.291! load imb.: force 10.2% pme mesh/force 1.083 Step Time 1454000 2908.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54967e+03 2.43477e+04 1.77030e+04 2.07208e+02 3.40054e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59761e+04 -3.11928e+03 -2.58233e+05 6.69769e+02 -1.44498e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53505e+04 -8.91477e+04 -3.32383e+04 2.96268e+02 -3.01830e+02 Constr. rmsd 2.96798e-06 DD step 1454999 vol min/aver 0.301 load imb.: force 11.0% pme mesh/force 1.093 Step Time 1455000 2910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44800e+03 2.42216e+04 1.79013e+04 1.56711e+02 3.59826e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58682e+04 -2.04367e+03 -2.59053e+05 6.72554e+02 -1.44230e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55323e+04 -8.86972e+04 -3.31152e+04 2.97241e+02 6.48957e+02 Constr. rmsd 3.10045e-06 DD step 1455999 vol min/aver 0.300 load imb.: force 11.0% pme mesh/force 1.083 Step Time 1456000 2912.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45522e+03 2.44114e+04 1.78374e+04 2.02490e+02 3.49475e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60455e+04 -1.91625e+03 -2.59317e+05 6.62276e+02 -1.44124e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55749e+04 -8.85495e+04 -3.31423e+04 2.97469e+02 3.74674e+02 Constr. rmsd 3.09945e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1456999 vol min/aver 0.321! load imb.: force 11.0% pme mesh/force 1.147 Step Time 1457000 2914.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38550e+03 2.46040e+04 1.78315e+04 1.68887e+02 3.47224e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55329e+04 -2.12786e+03 -2.58608e+05 6.54308e+02 -1.44087e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57580e+04 -8.83285e+04 -3.30887e+04 2.98449e+02 3.22162e+02 Constr. rmsd 2.96227e-06 DD step 1457999 vol min/aver 0.301 load imb.: force 22.8% pme mesh/force 1.020 Step Time 1458000 2916.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57729e+03 2.40292e+04 1.78748e+04 1.92726e+02 3.47427e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57877e+04 -2.50373e+03 -2.58794e+05 6.35187e+02 -1.44726e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60108e+04 -8.87153e+04 -3.31184e+04 2.99802e+02 -8.32465e+01 Constr. rmsd 3.01448e-06 DD step 1458999 vol min/aver 0.303 load imb.: force 10.6% pme mesh/force 1.128 Step Time 1459000 2918.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57919e+03 2.40153e+04 1.80705e+04 1.52903e+02 3.48866e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58465e+04 -1.72700e+03 -2.59392e+05 6.37683e+02 -1.44328e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52195e+04 -8.91086e+04 -3.31121e+04 2.95566e+02 3.24432e+02 Constr. rmsd 3.05262e-06 DD step 1459999 vol min/aver 0.286 load imb.: force 11.4% pme mesh/force 1.118 Step Time 1460000 2920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55134e+03 2.38979e+04 1.79015e+04 1.94044e+02 3.49597e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61788e+04 -2.87561e+03 -2.58346e+05 6.29671e+02 -1.44373e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50349e+04 -8.93380e+04 -3.30452e+04 2.94578e+02 2.80706e+02 Constr. rmsd 3.02824e-06 DD step 1460999 vol min/aver 0.306 load imb.: force 13.0% pme mesh/force 1.113 Step Time 1461000 2922.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65923e+03 2.41897e+04 1.78402e+04 1.88485e+02 3.42646e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61441e+04 -2.51462e+03 -2.58710e+05 6.26309e+02 -1.44151e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52321e+04 -8.89185e+04 -3.30591e+04 2.95634e+02 2.11615e+02 Constr. rmsd 2.95280e-06 DD step 1461999 vol min/aver 0.306 load imb.: force 11.1% pme mesh/force 1.131 Step Time 1462000 2924.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52242e+03 2.41684e+04 1.79357e+04 1.77805e+02 3.51646e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58704e+04 -2.75237e+03 -2.58431e+05 6.43374e+02 -1.44349e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53895e+04 -8.89591e+04 -3.30539e+04 2.96476e+02 -7.87354e+01 Constr. rmsd 2.97708e-06 DD step 1462999 vol min/aver 0.311 load imb.: force 9.9% pme mesh/force 1.142 Step Time 1463000 2926.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42430e+03 2.46682e+04 1.80075e+04 2.15168e+02 3.32263e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56359e+04 -3.14664e+03 -2.57425e+05 6.13208e+02 -1.43684e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45603e+04 -8.91240e+04 -3.29181e+04 2.92038e+02 -1.88570e+02 Constr. rmsd 3.00204e-06 DD step 1463999 vol min/aver 0.284 load imb.: force 8.5% pme mesh/force 1.123 Step Time 1464000 2928.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52635e+03 2.40098e+04 1.76776e+04 1.66806e+02 3.45346e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57796e+04 -3.22359e+03 -2.58067e+05 6.35983e+02 -1.45041e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55835e+04 -8.94575e+04 -3.30524e+04 2.97515e+02 -4.49127e+02 Constr. rmsd 2.89201e-06 DD step 1464999 vol min/aver 0.282 load imb.: force 9.5% pme mesh/force 1.110 Step Time 1465000 2930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49762e+03 2.41311e+04 1.79462e+04 2.08098e+02 3.39555e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56697e+04 -1.93354e+03 -2.58946e+05 6.29041e+02 -1.44402e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54735e+04 -8.89286e+04 -3.28089e+04 2.96926e+02 5.18257e+02 Constr. rmsd 3.00817e-06 DD step 1465999 vol min/aver 0.302 load imb.: force 9.1% pme mesh/force 1.107 Step Time 1466000 2932.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43282e+03 2.42668e+04 1.80092e+04 1.68845e+02 3.50364e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56138e+04 -2.40429e+03 -2.58491e+05 6.21421e+02 -1.44279e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53937e+04 -8.88849e+04 -3.28187e+04 2.96499e+02 -2.45636e+02 Constr. rmsd 3.11524e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1466999 vol min/aver 0.302! load imb.: force 10.7% pme mesh/force 1.083 Step Time 1467000 2934.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55523e+03 2.41011e+04 1.78832e+04 2.03219e+02 3.42709e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56707e+04 -2.37943e+03 -2.58402e+05 6.46350e+02 -1.44295e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45866e+04 -8.97081e+04 -3.28432e+04 2.92179e+02 -1.96541e+02 Constr. rmsd 2.95129e-06 DD step 1467999 vol min/aver 0.298 load imb.: force 10.3% pme mesh/force 1.145 Step Time 1468000 2936.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45610e+03 2.46842e+04 1.77564e+04 1.59820e+02 3.41282e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56648e+04 -2.71932e+03 -2.57905e+05 6.05420e+02 -1.43885e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54448e+04 -8.84398e+04 -3.28136e+04 2.96772e+02 1.65129e+02 Constr. rmsd 3.06139e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1468999 vol min/aver 0.299! load imb.: force 12.5% pme mesh/force 1.146 Step Time 1469000 2938.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48453e+03 2.43913e+04 1.79725e+04 1.86293e+02 3.43896e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58590e+04 -2.50554e+03 -2.58595e+05 6.44644e+02 -1.44123e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49236e+04 -8.91996e+04 -3.28089e+04 2.93983e+02 -2.95239e+02 Constr. rmsd 2.95491e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1469999 vol min/aver 0.294! load imb.: force 10.5% pme mesh/force 1.139 Step Time 1470000 2940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60907e+03 2.40808e+04 1.76851e+04 1.93953e+02 3.40717e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57901e+04 -1.84705e+03 -2.59142e+05 6.62971e+02 -1.44560e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55459e+04 -8.90137e+04 -3.27261e+04 2.97313e+02 -1.06793e+02 Constr. rmsd 3.09974e-06 DD step 1470999 vol min/aver 0.311 load imb.: force 11.5% pme mesh/force 1.127 Step Time 1471000 2942.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58865e+03 2.42129e+04 1.79041e+04 1.58752e+02 3.36486e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58043e+04 -2.48207e+03 -2.59047e+05 6.43660e+02 -1.44852e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62979e+04 -8.85541e+04 -3.27273e+04 3.01339e+02 -1.26800e+02 Constr. rmsd 3.09091e-06 DD step 1471999 vol min/aver 0.317 load imb.: force 11.1% pme mesh/force 1.133 Step Time 1472000 2944.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49852e+03 2.44110e+04 1.77083e+04 1.78480e+02 3.46392e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58717e+04 -2.16070e+03 -2.59265e+05 6.05973e+02 -1.44688e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46448e+04 -9.00434e+04 -3.26102e+04 2.92490e+02 -1.33635e+02 Constr. rmsd 2.99559e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1472999 vol min/aver 0.298! load imb.: force 10.4% pme mesh/force 1.146 Step Time 1473000 2946.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65291e+03 2.45954e+04 1.77744e+04 2.01129e+02 3.38530e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58999e+04 -2.45687e+03 -2.58799e+05 6.57539e+02 -1.44090e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48027e+04 -8.92868e+04 -3.24191e+04 2.93336e+02 -6.42960e+01 Constr. rmsd 2.98728e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1473999 vol min/aver 0.293! load imb.: force 10.0% pme mesh/force 1.144 Step Time 1474000 2948.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60792e+03 2.47542e+04 1.77925e+04 1.76144e+02 3.47678e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58396e+04 -1.06560e+03 -2.60157e+05 6.21064e+02 -1.43955e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52277e+04 -8.87271e+04 -3.24461e+04 2.95610e+02 6.93115e+02 Constr. rmsd 2.87599e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1474999 vol min/aver 0.276! load imb.: force 9.4% pme mesh/force 1.161 Step Time 1475000 2950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42936e+03 2.40959e+04 1.77051e+04 2.05146e+02 3.53093e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59961e+04 -1.80682e+03 -2.59656e+05 6.21263e+02 -1.44879e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44456e+04 -9.04331e+04 -3.25158e+04 2.91424e+02 2.68072e+02 Constr. rmsd 2.96791e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1475999 vol min/aver 0.296! load imb.: force 7.4% pme mesh/force 1.139 Step Time 1476000 2952.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45706e+03 2.36999e+04 1.79000e+04 1.79058e+02 3.40938e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59003e+04 -1.58874e+03 -2.59959e+05 6.06217e+02 -1.45395e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48812e+04 -9.05141e+04 -3.25661e+04 2.93756e+02 6.18435e+02 Constr. rmsd 3.08712e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1476999 vol min/aver 0.299! load imb.: force 9.0% pme mesh/force 1.158 Step Time 1477000 2954.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47654e+03 2.41041e+04 1.78315e+04 1.90870e+02 3.45619e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59508e+04 -2.82102e+03 -2.58275e+05 6.48237e+02 -1.44438e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56185e+04 -8.88195e+04 -3.24925e+04 2.97702e+02 -1.40039e+02 Constr. rmsd 3.00054e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1477999 vol min/aver 0.304! load imb.: force 12.6% pme mesh/force 1.115 Step Time 1478000 2956.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54809e+03 2.43357e+04 1.76704e+04 1.63198e+02 3.30882e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61491e+04 -3.27886e+03 -2.58536e+05 6.10336e+02 -1.45029e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53141e+04 -8.97150e+04 -3.24076e+04 2.96073e+02 -3.98220e+02 Constr. rmsd 3.00346e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1478999 vol min/aver 0.315! load imb.: force 8.5% pme mesh/force 1.174 Step Time 1479000 2958.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45436e+03 2.43840e+04 1.77278e+04 1.91944e+02 3.29128e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58287e+04 -1.73406e+03 -2.59748e+05 6.11859e+02 -1.44992e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44070e+04 -9.05853e+04 -3.23986e+04 2.91218e+02 -3.68140e+02 Constr. rmsd 2.84567e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1479999 vol min/aver 0.291! load imb.: force 11.7% pme mesh/force 1.096 Step Time 1480000 2960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41842e+03 2.38010e+04 1.79463e+04 1.80277e+02 3.43216e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62311e+04 -1.90604e+03 -2.59763e+05 6.60347e+02 -1.44999e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45953e+04 -9.04040e+04 -3.24192e+04 2.92225e+02 -3.03397e+02 Constr. rmsd 2.92079e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1480999 vol min/aver 0.303! load imb.: force 10.7% pme mesh/force 1.129 Step Time 1481000 2962.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50061e+03 2.42475e+04 1.79543e+04 1.98607e+02 3.47176e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60349e+04 -2.42893e+03 -2.59420e+05 6.17804e+02 -1.44823e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47778e+04 -9.00454e+04 -3.23572e+04 2.93202e+02 -2.14857e+02 Constr. rmsd 2.90143e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1481999 vol min/aver 0.283! load imb.: force 11.3% pme mesh/force 1.079 Step Time 1482000 2964.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50483e+03 2.40732e+04 1.80128e+04 2.26700e+02 3.46175e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62603e+04 -1.87576e+03 -2.59485e+05 6.40847e+02 -1.44180e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52780e+04 -8.89023e+04 -3.22286e+04 2.95880e+02 2.90271e+02 Constr. rmsd 3.06927e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1482999 vol min/aver 0.297! load imb.: force 11.8% pme mesh/force 1.131 Step Time 1483000 2966.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43397e+03 2.41002e+04 1.80477e+04 1.95262e+02 3.36692e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62158e+04 -2.11675e+03 -2.59455e+05 6.05419e+02 -1.44607e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53447e+04 -8.92623e+04 -3.21852e+04 2.96237e+02 -3.74748e+01 Constr. rmsd 3.06156e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1483999 vol min/aver 0.293! load imb.: force 9.6% pme mesh/force 1.097 Step Time 1484000 2968.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40963e+03 2.38883e+04 1.78552e+04 1.78737e+02 3.44135e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60239e+04 -2.23643e+03 -2.58631e+05 6.06282e+02 -1.44464e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48668e+04 -8.95972e+04 -3.22149e+04 2.93678e+02 3.85421e+02 Constr. rmsd 2.85116e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1484999 vol min/aver 0.307! load imb.: force 11.7% pme mesh/force 1.123 Step Time 1485000 2970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64746e+03 2.43520e+04 1.77163e+04 2.13059e+02 3.30849e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59669e+04 -1.63425e+03 -2.59707e+05 6.25211e+02 -1.44512e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49847e+04 -8.95275e+04 -3.22818e+04 2.94310e+02 -3.72879e+02 Constr. rmsd 2.94865e-06 DD step 1485999 vol min/aver 0.306 load imb.: force 7.7% pme mesh/force 1.132 Step Time 1486000 2972.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50482e+03 2.45773e+04 1.78718e+04 1.61436e+02 3.37477e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58542e+04 -1.79092e+03 -2.59230e+05 6.53562e+02 -1.44023e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58619e+04 -8.81608e+04 -3.21822e+04 2.99005e+02 1.46282e+02 Constr. rmsd 3.15394e-06 DD step 1486999 vol min/aver 0.289 load imb.: force 9.4% pme mesh/force 1.131 Step Time 1487000 2974.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53517e+03 2.42162e+04 1.79787e+04 1.68530e+02 3.44508e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60486e+04 -2.71050e+03 -2.58037e+05 6.59856e+02 -1.43695e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56232e+04 -8.80721e+04 -3.21690e+04 2.97727e+02 -2.06910e+01 Constr. rmsd 3.09733e-06 DD step 1487999 vol min/aver 0.304 load imb.: force 10.8% pme mesh/force 1.110 Step Time 1488000 2976.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60047e+03 2.44626e+04 1.78604e+04 1.72399e+02 3.40927e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59077e+04 -2.18554e+03 -2.58446e+05 6.45128e+02 -1.43573e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56402e+04 -8.79330e+04 -3.21435e+04 2.97818e+02 -2.68820e+02 Constr. rmsd 3.04035e-06 DD step 1488999 vol min/aver 0.300 load imb.: force 7.6% pme mesh/force 1.171 Step Time 1489000 2978.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58395e+03 2.47510e+04 1.79487e+04 1.70613e+02 3.41952e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58059e+04 -2.13356e+03 -2.58305e+05 5.99942e+02 -1.43159e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56879e+04 -8.74713e+04 -3.21906e+04 2.98073e+02 -4.75897e+02 Constr. rmsd 3.13148e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1489999 vol min/aver 0.318! load imb.: force 8.8% pme mesh/force 1.132 Step Time 1490000 2980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64762e+03 2.40863e+04 1.79249e+04 1.85645e+02 3.42703e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59325e+04 -2.09342e+03 -2.58586e+05 5.87557e+02 -1.43888e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57665e+04 -8.81215e+04 -3.22146e+04 2.98495e+02 -1.54747e+02 Constr. rmsd 3.05068e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1490999 vol min/aver 0.293! load imb.: force 11.7% pme mesh/force 1.123 Step Time 1491000 2982.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59263e+03 2.40032e+04 1.80807e+04 1.72232e+02 3.48452e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59856e+04 -1.87597e+03 -2.58427e+05 6.00964e+02 -1.43383e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54166e+04 -8.79667e+04 -3.21682e+04 2.96621e+02 -1.78530e+01 Constr. rmsd 3.07207e-06 DD step 1491999 vol min/aver 0.290 load imb.: force 10.6% pme mesh/force 1.109 Step Time 1492000 2984.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63705e+03 2.44048e+04 1.79260e+04 1.91277e+02 3.49613e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59714e+04 -2.23581e+03 -2.57550e+05 6.22948e+02 -1.42536e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54508e+04 -8.70857e+04 -3.20785e+04 2.96804e+02 -4.45952e+02 Constr. rmsd 2.98161e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1492999 vol min/aver 0.283! load imb.: force 12.8% pme mesh/force 1.097 Step Time 1493000 2986.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51001e+03 2.46927e+04 1.79213e+04 1.99306e+02 3.52773e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56024e+04 -2.54827e+03 -2.57504e+05 6.58841e+02 -1.42940e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57449e+04 -8.71953e+04 -3.21543e+04 2.98379e+02 -1.00056e+02 Constr. rmsd 3.18951e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1493999 vol min/aver 0.299! load imb.: force 9.4% pme mesh/force 1.140 Step Time 1494000 2988.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58376e+03 2.42857e+04 1.79775e+04 1.76967e+02 3.46072e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58070e+04 -2.72905e+03 -2.57827e+05 6.13304e+02 -1.43651e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47840e+04 -8.88673e+04 -3.20244e+04 2.93235e+02 -4.47284e+02 Constr. rmsd 2.85797e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1494999 vol min/aver 0.285! load imb.: force 11.5% pme mesh/force 1.097 Step Time 1495000 2990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50589e+03 2.40506e+04 1.78760e+04 1.82915e+02 3.50168e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59312e+04 -1.75278e+03 -2.59438e+05 6.39953e+02 -1.44502e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49561e+04 -8.95461e+04 -3.19127e+04 2.94157e+02 4.16287e+02 Constr. rmsd 2.96262e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1495999 vol min/aver 0.301! load imb.: force 12.1% pme mesh/force 1.111 Step Time 1496000 2992.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57344e+03 2.42266e+04 1.80098e+04 1.84299e+02 3.40832e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60292e+04 -1.90006e+03 -2.59494e+05 6.43114e+02 -1.44319e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52405e+04 -8.90783e+04 -3.17402e+04 2.95679e+02 2.03477e+02 Constr. rmsd 3.00310e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1496999 vol min/aver 0.312! load imb.: force 10.9% pme mesh/force 1.113 Step Time 1497000 2994.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52144e+03 2.47522e+04 1.79638e+04 1.99968e+02 3.36207e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57806e+04 -2.83350e+03 -2.58458e+05 5.98656e+02 -1.44113e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55335e+04 -8.85794e+04 -3.17872e+04 2.97247e+02 -5.85841e+02 Constr. rmsd 2.88345e-06 DD step 1497999 vol min/aver 0.303 load imb.: force 9.8% pme mesh/force 1.136 Step Time 1498000 2996.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69775e+03 2.45182e+04 1.78791e+04 2.22374e+02 3.51939e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61535e+04 -2.25645e+03 -2.58792e+05 6.44557e+02 -1.43414e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49296e+04 -8.84842e+04 -3.17482e+04 2.94014e+02 -7.82753e+01 Constr. rmsd 2.92285e-06 DD step 1498999 vol min/aver 0.286 load imb.: force 12.9% pme mesh/force 1.130 Step Time 1499000 2998.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66352e+03 2.42680e+04 1.79247e+04 1.79957e+02 3.42908e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59445e+04 -1.47688e+03 -2.59765e+05 6.36053e+02 -1.44196e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50484e+04 -8.91473e+04 -3.17914e+04 2.94651e+02 2.21890e+02 Constr. rmsd 2.98673e-06 DD step 1499999 vol min/aver 0.299 load imb.: force 16.2% pme mesh/force 1.129 Step Time 1500000 3000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32003e+03 2.40563e+04 1.81194e+04 1.73099e+02 3.49057e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60197e+04 -1.82937e+03 -2.58874e+05 6.23986e+02 -1.43900e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60371e+04 -8.78630e+04 -3.18096e+04 2.99943e+02 1.89947e+02 Constr. rmsd 3.12213e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1500999 vol min/aver 0.306! load imb.: force 9.1% pme mesh/force 1.135 Step Time 1501000 3002.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66108e+03 2.41835e+04 1.77608e+04 1.99801e+02 3.45167e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61005e+04 -2.69673e+03 -2.57634e+05 6.05077e+02 -1.43368e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55114e+04 -8.78570e+04 -3.17054e+04 2.97129e+02 -2.19338e+02 Constr. rmsd 2.98321e-06 DD step 1501999 vol min/aver 0.291 load imb.: force 9.9% pme mesh/force 1.184 Step Time 1502000 3004.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51261e+03 2.42347e+04 1.77313e+04 1.69939e+02 3.49094e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62325e+04 -2.63599e+03 -2.58116e+05 6.00690e+02 -1.43779e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57998e+04 -8.79797e+04 -3.15790e+04 2.98672e+02 -7.41334e+01 Constr. rmsd 3.02011e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1502999 vol min/aver 0.303! load imb.: force 8.8% pme mesh/force 1.160 Step Time 1503000 3006.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49389e+03 2.39635e+04 1.80204e+04 1.83325e+02 3.51636e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59917e+04 -2.32884e+03 -2.58480e+05 6.40486e+02 -1.43999e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54053e+04 -8.85936e+04 -3.14261e+04 2.96561e+02 8.20150e+01 Constr. rmsd 3.09720e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1503999 vol min/aver 0.303! load imb.: force 9.0% pme mesh/force 1.178 Step Time 1504000 3008.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37183e+03 2.42109e+04 1.79117e+04 1.89906e+02 3.43663e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59717e+04 -2.07039e+03 -2.59014e+05 6.68316e+02 -1.44324e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54688e+04 -8.88549e+04 -3.14646e+04 2.96901e+02 -4.10104e+01 Constr. rmsd 3.10451e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1504999 vol min/aver 0.307! load imb.: force 9.5% pme mesh/force 1.125 Step Time 1505000 3010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40986e+03 2.42863e+04 1.79168e+04 2.09096e+02 3.46953e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59831e+04 -1.82900e+03 -2.58705e+05 6.33470e+02 -1.43626e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45810e+04 -8.90446e+04 -3.13733e+04 2.92149e+02 -4.89207e+00 Constr. rmsd 3.06225e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1505999 vol min/aver 0.302! load imb.: force 10.6% pme mesh/force 1.137 Step Time 1506000 3012.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66029e+03 2.43154e+04 1.80122e+04 1.58447e+02 3.53606e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63840e+04 -1.70480e+03 -2.59712e+05 5.99385e+02 -1.43751e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48522e+04 -8.88989e+04 -3.12028e+04 2.93601e+02 -1.03493e+02 Constr. rmsd 3.09752e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1506999 vol min/aver 0.314! load imb.: force 8.2% pme mesh/force 1.133 Step Time 1507000 3014.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57296e+03 2.45024e+04 1.79193e+04 1.64162e+02 3.42366e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60665e+04 -2.44186e+03 -2.58875e+05 6.11086e+02 -1.44056e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57512e+04 -8.83052e+04 -3.11871e+04 2.98413e+02 -3.53109e+02 Constr. rmsd 3.11427e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1507999 vol min/aver 0.307! load imb.: force 8.8% pme mesh/force 1.129 Step Time 1508000 3016.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48279e+03 2.45990e+04 1.78852e+04 2.12143e+02 3.52562e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60027e+04 -2.62088e+03 -2.57814e+05 6.59705e+02 -1.43067e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58881e+04 -8.71794e+04 -3.12514e+04 2.99145e+02 2.03553e+02 Constr. rmsd 3.02781e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1508999 vol min/aver 0.325! load imb.: force 10.4% pme mesh/force 1.098 Step Time 1509000 3018.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60771e+03 2.43583e+04 1.79440e+04 1.83762e+02 3.49311e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64571e+04 -2.04503e+03 -2.59170e+05 6.21252e+02 -1.43550e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55534e+04 -8.79964e+04 -3.11124e+04 2.97354e+02 1.90548e+02 Constr. rmsd 3.05103e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1509999 vol min/aver 0.321! load imb.: force 11.5% pme mesh/force 1.109 Step Time 1510000 3020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54455e+03 2.45265e+04 1.78092e+04 1.93898e+02 3.47033e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62708e+04 -1.30332e+03 -2.60391e+05 6.28792e+02 -1.44251e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57281e+04 -8.85224e+04 -3.09435e+04 2.98289e+02 3.51648e+02 Constr. rmsd 3.04109e-06 Writing checkpoint, step 1510200 at Thu Mar 9 13:35:43 2023 DD load balancing is limited by minimum cell size in dimension Y DD step 1510999 vol min/aver 0.313! load imb.: force 7.9% pme mesh/force 1.142 Step Time 1511000 3022.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68284e+03 2.44330e+04 1.79363e+04 1.59780e+02 3.46836e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61868e+04 -2.44996e+03 -2.58622e+05 6.14937e+02 -1.43590e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57988e+04 -8.77909e+04 -3.09851e+04 2.98667e+02 -1.10887e+02 Constr. rmsd 3.06878e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1511999 vol min/aver 0.295! load imb.: force 12.6% pme mesh/force 1.087 Step Time 1512000 3024.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50070e+03 2.46182e+04 1.78031e+04 2.03805e+02 3.47594e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63045e+04 -2.63753e+03 -2.58848e+05 6.13871e+02 -1.43966e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56835e+04 -8.82821e+04 -3.08362e+04 2.98050e+02 1.97498e+02 Constr. rmsd 2.91598e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1512999 vol min/aver 0.281! load imb.: force 9.9% pme mesh/force 1.117 Step Time 1513000 3026.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26333e+03 2.39992e+04 1.78309e+04 1.93857e+02 3.36636e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64963e+04 -2.01722e+03 -2.60050e+05 6.38232e+02 -1.45279e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51861e+04 -9.00933e+04 -3.08471e+04 2.95388e+02 -3.16644e+02 Constr. rmsd 2.89935e-06 DD step 1513999 vol min/aver 0.281 load imb.: force 12.6% pme mesh/force 1.094 Step Time 1514000 3028.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65227e+03 2.45629e+04 1.79730e+04 1.64054e+02 3.44209e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63023e+04 -2.19575e+03 -2.59035e+05 5.98650e+02 -1.43535e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54996e+04 -8.80357e+04 -3.08763e+04 2.97066e+02 -1.82470e+02 Constr. rmsd 2.92939e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1514999 vol min/aver 0.277! load imb.: force 8.3% pme mesh/force 1.149 Step Time 1515000 3030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49493e+03 2.43136e+04 1.80359e+04 1.76588e+02 3.48302e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64161e+04 -2.43255e+03 -2.58935e+05 6.35560e+02 -1.43812e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51128e+04 -8.86994e+04 -3.08549e+04 2.94995e+02 1.37471e+02 Constr. rmsd 2.95477e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1515999 vol min/aver 0.282! load imb.: force 10.2% pme mesh/force 1.083 Step Time 1516000 3032.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.20411e+03 2.41737e+04 1.78971e+04 1.60581e+02 3.43344e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64297e+04 -2.27365e+03 -2.59489e+05 6.04179e+02 -1.44860e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60331e+04 -8.88267e+04 -3.08984e+04 2.99921e+02 7.87259e+01 Constr. rmsd 2.97138e-06 DD step 1516999 vol min/aver 0.299 load imb.: force 8.5% pme mesh/force 1.181 Step Time 1517000 3034.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63346e+03 2.39508e+04 1.80049e+04 2.27051e+02 3.43592e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64856e+04 -2.41812e+03 -2.59444e+05 6.22554e+02 -1.44502e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49091e+04 -8.95929e+04 -3.09619e+04 2.93905e+02 -1.18947e+02 Constr. rmsd 2.91664e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1517999 vol min/aver 0.302! load imb.: force 11.1% pme mesh/force 1.146 Step Time 1518000 3036.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53254e+03 2.43948e+04 1.79655e+04 1.91557e+02 3.39025e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62352e+04 -2.21785e+03 -2.59705e+05 6.10348e+02 -1.44603e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55860e+04 -8.90169e+04 -3.08610e+04 2.97528e+02 -3.03001e+02 Constr. rmsd 2.87876e-06 DD step 1518999 vol min/aver 0.310 load imb.: force 10.0% pme mesh/force 1.172 Step Time 1519000 3038.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24294e+03 2.42545e+04 1.76692e+04 1.47960e+02 3.36329e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63351e+04 -2.22448e+03 -2.59929e+05 6.04497e+02 -1.45536e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48461e+04 -9.06896e+04 -3.08029e+04 2.93568e+02 1.54316e+01 Constr. rmsd 2.99883e-06 DD step 1519999 vol min/aver 0.311 load imb.: force 9.5% pme mesh/force 1.111 Step Time 1520000 3040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55088e+03 2.44460e+04 1.80154e+04 1.83346e+02 3.45468e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64437e+04 -2.82028e+03 -2.58894e+05 6.20290e+02 -1.44000e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46540e+04 -8.93460e+04 -3.06808e+04 2.92540e+02 -3.79569e+02 Constr. rmsd 2.98539e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1520999 vol min/aver 0.304! load imb.: force 10.8% pme mesh/force 1.162 Step Time 1521000 3042.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51478e+03 2.46712e+04 1.80467e+04 2.13449e+02 3.49116e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62763e+04 -2.01273e+03 -2.60319e+05 6.38747e+02 -1.44480e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47752e+04 -8.97044e+04 -3.06590e+04 2.93188e+02 7.87387e+01 Constr. rmsd 2.92439e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1521999 vol min/aver 0.314! load imb.: force 9.0% pme mesh/force 1.125 Step Time 1522000 3044.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48061e+03 2.43612e+04 1.79074e+04 1.68284e+02 3.43021e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63357e+04 -2.05501e+03 -2.59208e+05 6.08567e+02 -1.43971e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52328e+04 -8.87384e+04 -3.06988e+04 2.95638e+02 1.27534e+02 Constr. rmsd 3.01073e-06 DD step 1522999 vol min/aver 0.316 load imb.: force 8.4% pme mesh/force 1.164 Step Time 1523000 3046.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52385e+03 2.42287e+04 1.79114e+04 1.64381e+02 3.46222e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63018e+04 -1.68438e+03 -2.60052e+05 6.02069e+02 -1.44542e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59812e+04 -8.85606e+04 -3.08000e+04 2.99644e+02 1.61126e+02 Constr. rmsd 3.05521e-06 DD step 1523999 vol min/aver 0.301 load imb.: force 12.3% pme mesh/force 1.148 Step Time 1524000 3048.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50558e+03 2.45209e+04 1.79594e+04 2.10390e+02 3.44126e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60923e+04 -2.16488e+03 -2.59180e+05 5.74106e+02 -1.44041e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51180e+04 -8.89228e+04 -3.07028e+04 2.95023e+02 7.92630e+01 Constr. rmsd 2.82485e-06 DD step 1524999 vol min/aver 0.316 load imb.: force 11.0% pme mesh/force 1.147 Step Time 1525000 3050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45812e+03 2.44135e+04 1.80577e+04 1.81194e+02 3.48178e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62405e+04 -2.58926e+03 -2.58672e+05 6.32826e+02 -1.43796e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56349e+04 -8.81612e+04 -3.06749e+04 2.97790e+02 2.65753e+02 Constr. rmsd 3.04349e-06 DD step 1525999 vol min/aver 0.309 load imb.: force 8.5% pme mesh/force 1.113 Step Time 1526000 3052.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65877e+03 2.43687e+04 1.79906e+04 1.67623e+02 3.42570e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62266e+04 -1.48024e+03 -2.60360e+05 6.44682e+02 -1.44358e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55226e+04 -8.88354e+04 -3.06082e+04 2.97189e+02 -1.56292e+02 Constr. rmsd 2.93423e-06 DD step 1526999 vol min/aver 0.317 load imb.: force 10.2% pme mesh/force 1.148 Step Time 1527000 3054.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69208e+03 2.41186e+04 1.78106e+04 1.86812e+02 3.38245e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65589e+04 -2.35667e+03 -2.59173e+05 5.86520e+02 -1.44194e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56024e+04 -8.85918e+04 -3.07027e+04 2.97616e+02 1.37649e+02 Constr. rmsd 2.92710e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1527999 vol min/aver 0.297! load imb.: force 9.8% pme mesh/force 1.123 Step Time 1528000 3056.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59090e+03 2.43086e+04 1.76922e+04 1.49810e+02 3.33550e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66750e+04 -2.46142e+03 -2.58164e+05 6.32651e+02 -1.43241e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56549e+04 -8.75863e+04 -3.08243e+04 2.97897e+02 -2.86482e+02 Constr. rmsd 3.04131e-06 DD step 1528999 vol min/aver 0.302 load imb.: force 9.9% pme mesh/force 1.152 Step Time 1529000 3058.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50317e+03 2.44828e+04 1.78719e+04 1.68182e+02 3.40525e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64451e+04 -1.63691e+03 -2.59673e+05 6.45059e+02 -1.43788e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62025e+04 -8.75859e+04 -3.07937e+04 3.00828e+02 -1.79579e+02 Constr. rmsd 3.10444e-06 DD step 1529999 vol min/aver 0.300 load imb.: force 8.0% pme mesh/force 1.107 Step Time 1530000 3060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52429e+03 2.41618e+04 1.78154e+04 1.80131e+02 3.48494e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64730e+04 -2.25641e+03 -2.58835e+05 6.36177e+02 -1.43815e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52265e+04 -8.85886e+04 -3.06861e+04 2.95604e+02 1.94681e+02 Constr. rmsd 3.03392e-06 DD step 1530999 vol min/aver 0.293 load imb.: force 8.5% pme mesh/force 1.121 Step Time 1531000 3062.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54117e+03 2.41612e+04 1.77823e+04 1.64907e+02 3.37689e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65559e+04 -2.45667e+03 -2.59336e+05 6.56543e+02 -1.44554e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48313e+04 -8.97229e+04 -3.05484e+04 2.93489e+02 -3.55085e+02 Constr. rmsd 2.92131e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1531999 vol min/aver 0.306! load imb.: force 12.4% pme mesh/force 1.136 Step Time 1532000 3064.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58816e+03 2.39438e+04 1.79767e+04 1.98415e+02 3.48269e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64055e+04 -2.69225e+03 -2.59065e+05 6.19722e+02 -1.44542e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53304e+04 -8.92114e+04 -3.05441e+04 2.96160e+02 -5.98236e+02 Constr. rmsd 3.18180e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1532999 vol min/aver 0.305! load imb.: force 8.9% pme mesh/force 1.129 Step Time 1533000 3066.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49536e+03 2.45070e+04 1.77305e+04 1.99412e+02 3.41554e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62998e+04 -2.02173e+03 -2.59424e+05 5.84990e+02 -1.44213e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53081e+04 -8.89049e+04 -3.02499e+04 2.96041e+02 2.02087e+02 Constr. rmsd 2.87305e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1533999 vol min/aver 0.316! load imb.: force 9.3% pme mesh/force 1.254 Step Time 1534000 3068.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59344e+03 2.43317e+04 1.79020e+04 2.21019e+02 3.45887e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64294e+04 -2.19770e+03 -2.59572e+05 5.74363e+02 -1.44259e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57098e+04 -8.85495e+04 -3.03085e+04 2.98191e+02 9.01457e+01 Constr. rmsd 2.95953e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1534999 vol min/aver 0.303! load imb.: force 8.6% pme mesh/force 1.129 Step Time 1535000 3070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53844e+03 2.45817e+04 1.80026e+04 1.76997e+02 3.46693e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61224e+04 -2.04754e+03 -2.59071e+05 5.89329e+02 -1.43640e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61966e+04 -8.74437e+04 -3.03765e+04 3.00797e+02 1.81716e+02 Constr. rmsd 3.02972e-06 DD step 1535999 vol min/aver 0.304 load imb.: force 9.5% pme mesh/force 1.135 Step Time 1536000 3072.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57348e+03 2.46237e+04 1.78021e+04 1.57976e+02 3.47818e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60107e+04 -1.71588e+03 -2.58919e+05 6.32460e+02 -1.43356e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57918e+04 -8.75642e+04 -3.03974e+04 2.98630e+02 1.36954e+02 Constr. rmsd 2.95480e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1536999 vol min/aver 0.299! load imb.: force 7.7% pme mesh/force 1.152 Step Time 1537000 3074.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67370e+03 2.44038e+04 1.80211e+04 1.85795e+02 3.38439e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61100e+04 -2.12263e+03 -2.59065e+05 5.80678e+02 -1.43828e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56646e+04 -8.81637e+04 -3.04729e+04 2.97949e+02 -3.32521e+02 Constr. rmsd 3.03290e-06 DD step 1537999 vol min/aver 0.304 load imb.: force 10.5% pme mesh/force 1.126 Step Time 1538000 3076.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50363e+03 2.45122e+04 1.78879e+04 1.62327e+02 3.50776e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62145e+04 -2.12670e+03 -2.58629e+05 6.38515e+02 -1.43329e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52101e+04 -8.81186e+04 -3.03865e+04 2.95516e+02 -3.95208e+02 Constr. rmsd 2.90242e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1538999 vol min/aver 0.285! load imb.: force 13.1% pme mesh/force 1.154 Step Time 1539000 3078.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61949e+03 2.42686e+04 1.80646e+04 2.04396e+02 3.51492e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61248e+04 -1.97145e+03 -2.58890e+05 5.80241e+02 -1.43485e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47539e+04 -8.87307e+04 -3.04073e+04 2.93074e+02 1.55404e+02 Constr. rmsd 2.95202e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1539999 vol min/aver 0.299! load imb.: force 12.6% pme mesh/force 1.165 Step Time 1540000 3080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47644e+03 2.40990e+04 1.79377e+04 1.59246e+02 3.43206e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61537e+04 -1.71703e+03 -2.59853e+05 6.28361e+02 -1.44683e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58011e+04 -8.88821e+04 -3.02763e+04 2.98680e+02 -4.83438e+01 Constr. rmsd 3.00639e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1540999 vol min/aver 0.307! load imb.: force 9.8% pme mesh/force 1.252 Step Time 1541000 3082.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45254e+03 2.45229e+04 1.79235e+04 2.02566e+02 3.51891e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61012e+04 -2.07787e+03 -2.58914e+05 6.39204e+02 -1.43631e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55009e+04 -8.81301e+04 -3.03124e+04 2.97073e+02 2.34521e+02 Constr. rmsd 3.08530e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1541999 vol min/aver 0.311! load imb.: force 10.7% pme mesh/force 1.149 Step Time 1542000 3084.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39257e+03 2.41443e+04 1.77890e+04 2.00959e+02 3.43258e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62248e+04 -1.49127e+03 -2.59649e+05 6.08337e+02 -1.44348e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55804e+04 -8.87674e+04 -3.03019e+04 2.97498e+02 1.37787e+02 Constr. rmsd 3.10367e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1542999 vol min/aver 0.314! load imb.: force 8.3% pme mesh/force 1.117 Step Time 1543000 3086.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64629e+03 2.40200e+04 1.79013e+04 1.74725e+02 3.40600e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62519e+04 -2.27030e+03 -2.59440e+05 6.44564e+02 -1.44665e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53379e+04 -8.93276e+04 -3.00415e+04 2.96200e+02 -6.70479e+02 Constr. rmsd 3.00148e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1543999 vol min/aver 0.303! load imb.: force 10.9% pme mesh/force 1.105 Step Time 1544000 3088.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54716e+03 2.41425e+04 1.78210e+04 1.80933e+02 3.50816e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65814e+04 -1.70059e+03 -2.59904e+05 6.30027e+02 -1.44193e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53310e+04 -8.88621e+04 -2.99613e+04 2.96163e+02 2.24501e+02 Constr. rmsd 2.93440e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1544999 vol min/aver 0.296! load imb.: force 9.7% pme mesh/force 1.117 Step Time 1545000 3090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45616e+03 2.47122e+04 1.77420e+04 1.73007e+02 3.35845e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61332e+04 -2.73812e+03 -2.58897e+05 6.22063e+02 -1.44438e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56982e+04 -8.87399e+04 -2.99454e+04 2.98129e+02 -2.32662e+02 Constr. rmsd 3.16580e-06 DD step 1545999 vol min/aver 0.317 load imb.: force 8.8% pme mesh/force 1.118 Step Time 1546000 3092.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53867e+03 2.45099e+04 1.77791e+04 1.79931e+02 3.40650e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62500e+04 -2.29117e+03 -2.59339e+05 6.50893e+02 -1.44315e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50102e+04 -8.93046e+04 -2.99822e+04 2.94446e+02 -5.36510e+02 Constr. rmsd 3.19995e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1546999 vol min/aver 0.300! load imb.: force 9.2% pme mesh/force 1.147 Step Time 1547000 3094.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57762e+03 2.45311e+04 1.78493e+04 1.87126e+02 3.42304e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62764e+04 -2.50720e+03 -2.58560e+05 6.30232e+02 -1.43592e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53689e+04 -8.82231e+04 -2.99909e+04 2.96366e+02 -9.45250e+01 Constr. rmsd 2.90178e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1547999 vol min/aver 0.292! load imb.: force 10.0% pme mesh/force 1.080 Step Time 1548000 3096.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56179e+03 2.45390e+04 1.78169e+04 1.63437e+02 3.35171e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62587e+04 -1.59315e+03 -2.59960e+05 6.68598e+02 -1.44193e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55148e+04 -8.86786e+04 -2.98063e+04 2.97147e+02 4.04347e+02 Constr. rmsd 2.99358e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1548999 vol min/aver 0.295! load imb.: force 10.0% pme mesh/force 1.098 Step Time 1549000 3098.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57298e+03 2.45190e+04 1.79175e+04 2.19041e+02 3.48365e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64846e+04 -2.70922e+03 -2.58720e+05 6.36264e+02 -1.43596e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54933e+04 -8.81026e+04 -2.95775e+04 2.97032e+02 -3.00068e+02 Constr. rmsd 2.93707e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1549999 vol min/aver 0.291! load imb.: force 8.3% pme mesh/force 1.122 Step Time 1550000 3100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42434e+03 2.46918e+04 1.79917e+04 2.10671e+02 3.50639e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61786e+04 -1.73543e+03 -2.59211e+05 6.32608e+02 -1.43310e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51218e+04 -8.81885e+04 -2.95491e+04 2.95044e+02 8.68151e+02 Constr. rmsd 3.01380e-06 DD step 1550999 vol min/aver 0.295 load imb.: force 11.1% pme mesh/force 1.090 Step Time 1551000 3102.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46069e+03 2.42828e+04 1.78338e+04 1.85357e+02 3.56113e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62907e+04 -2.30209e+03 -2.59240e+05 6.10580e+02 -1.44317e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53089e+04 -8.90077e+04 -2.96594e+04 2.96045e+02 5.23841e+02 Constr. rmsd 2.97465e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1551999 vol min/aver 0.317! load imb.: force 9.0% pme mesh/force 1.099 Step Time 1552000 3104.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56866e+03 2.42977e+04 1.81098e+04 1.60211e+02 3.37658e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62662e+04 -2.15042e+03 -2.59283e+05 6.00708e+02 -1.44054e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60137e+04 -8.80401e+04 -2.96835e+04 2.99818e+02 -6.53240e+00 Constr. rmsd 3.06254e-06 DD step 1552999 vol min/aver 0.307 load imb.: force 8.0% pme mesh/force 1.114 Step Time 1553000 3106.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40700e+03 2.46366e+04 1.79602e+04 2.07262e+02 3.48812e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63264e+04 -2.49257e+03 -2.58624e+05 6.01127e+02 -1.43490e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55640e+04 -8.79259e+04 -2.96637e+04 2.97410e+02 -2.31838e+02 Constr. rmsd 3.04665e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1553999 vol min/aver 0.292! load imb.: force 8.5% pme mesh/force 1.128 Step Time 1554000 3108.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50177e+03 2.46898e+04 1.78312e+04 1.89407e+02 3.43741e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64582e+04 -2.20366e+03 -2.58947e+05 6.16210e+02 -1.43426e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57007e+04 -8.77257e+04 -2.95082e+04 2.98142e+02 3.74526e+02 Constr. rmsd 2.98338e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1554999 vol min/aver 0.296! load imb.: force 7.9% pme mesh/force 1.135 Step Time 1555000 3110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38299e+03 2.43245e+04 1.79317e+04 2.08887e+02 3.45067e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63451e+04 -2.32470e+03 -2.58693e+05 6.26196e+02 -1.43748e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57685e+04 -8.79791e+04 -2.95752e+04 2.98505e+02 2.53009e+02 Constr. rmsd 2.96269e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1555999 vol min/aver 0.267! load imb.: force 11.1% pme mesh/force 1.142 Step Time 1556000 3112.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54092e+03 2.44352e+04 1.79678e+04 2.18293e+02 3.38481e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63703e+04 -1.62440e+03 -2.59480e+05 6.15625e+02 -1.43571e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57820e+04 -8.77892e+04 -2.95139e+04 2.98577e+02 5.12439e+01 Constr. rmsd 3.03539e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1556999 vol min/aver 0.289! load imb.: force 11.0% pme mesh/force 1.139 Step Time 1557000 3114.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47014e+03 2.44422e+04 1.79209e+04 1.65519e+02 3.55700e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67016e+04 -1.90509e+03 -2.59335e+05 5.72915e+02 -1.43410e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50818e+04 -8.83279e+04 -2.94537e+04 2.94829e+02 7.35811e+02 Constr. rmsd 2.92441e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1557999 vol min/aver 0.313! load imb.: force 8.3% pme mesh/force 1.145 Step Time 1558000 3116.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41708e+03 2.43694e+04 1.77590e+04 2.38477e+02 3.37781e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65146e+04 -1.34238e+03 -2.59989e+05 6.12094e+02 -1.44043e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51083e+04 -8.89350e+04 -2.93993e+04 2.94971e+02 8.17620e+02 Constr. rmsd 2.86858e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1558999 vol min/aver 0.298! load imb.: force 10.1% pme mesh/force 1.144 Step Time 1559000 3118.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46495e+03 2.42480e+04 1.77863e+04 2.43964e+02 3.45458e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63432e+04 -2.21866e+03 -2.59503e+05 6.31682e+02 -1.44549e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50740e+04 -8.94748e+04 -2.94128e+04 2.94788e+02 -7.21601e+01 Constr. rmsd 2.85754e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1559999 vol min/aver 0.284! load imb.: force 8.7% pme mesh/force 1.098 Step Time 1560000 3120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32751e+03 2.42731e+04 1.78222e+04 1.93518e+02 3.38973e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63185e+04 -1.67185e+03 -2.59609e+05 5.90300e+02 -1.44366e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57169e+04 -8.86486e+04 -2.94707e+04 2.98229e+02 3.78758e+00 Constr. rmsd 3.13710e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1560999 vol min/aver 0.297! load imb.: force 9.8% pme mesh/force 1.132 Step Time 1561000 3122.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54825e+03 2.44052e+04 1.79225e+04 1.71350e+02 3.53541e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64419e+04 -1.45101e+03 -2.59744e+05 5.97824e+02 -1.43573e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56979e+04 -8.78751e+04 -2.92186e+04 2.98127e+02 5.29485e+02 Constr. rmsd 3.00512e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1561999 vol min/aver 0.304! load imb.: force 11.7% pme mesh/force 1.137 Step Time 1562000 3124.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47825e+03 2.45973e+04 1.80105e+04 1.92950e+02 3.45897e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62144e+04 -2.30212e+03 -2.58495e+05 6.39378e+02 -1.43206e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53843e+04 -8.78213e+04 -2.93618e+04 2.96449e+02 -6.03157e+01 Constr. rmsd 3.11615e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1562999 vol min/aver 0.294! load imb.: force 9.4% pme mesh/force 1.114 Step Time 1563000 3126.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66890e+03 2.41380e+04 1.79867e+04 1.67916e+02 3.41332e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63618e+04 -2.19421e+03 -2.58862e+05 5.65442e+02 -1.43754e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56811e+04 -8.80726e+04 -2.92803e+04 2.98037e+02 -2.10401e+02 Constr. rmsd 2.95366e-06 DD step 1563999 vol min/aver 0.302 load imb.: force 9.4% pme mesh/force 1.132 Step Time 1564000 3128.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35761e+03 2.42699e+04 1.79775e+04 1.99411e+02 3.47642e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63190e+04 -2.41819e+03 -2.59141e+05 5.91451e+02 -1.44368e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48728e+04 -8.94947e+04 -2.94214e+04 2.93711e+02 -1.50557e+02 Constr. rmsd 2.92338e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1564999 vol min/aver 0.297! load imb.: force 8.0% pme mesh/force 1.092 Step Time 1565000 3130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54321e+03 2.40551e+04 1.79124e+04 1.81183e+02 3.46439e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64765e+04 -1.70058e+03 -2.59458e+05 6.20923e+02 -1.43905e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60609e+04 -8.78440e+04 -2.92637e+04 3.00070e+02 -1.23646e+01 Constr. rmsd 3.07729e-06 DD step 1565999 vol min/aver 0.307 load imb.: force 8.8% pme mesh/force 1.151 Step Time 1566000 3132.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42179e+03 2.45794e+04 1.77701e+04 1.72518e+02 3.50621e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62964e+04 -2.61881e+03 -2.58500e+05 6.19940e+02 -1.43752e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52461e+04 -8.85060e+04 -2.90971e+04 2.95709e+02 3.70684e+02 Constr. rmsd 3.07634e-06 DD step 1566999 vol min/aver 0.294 load imb.: force 9.3% pme mesh/force 1.113 Step Time 1567000 3134.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57900e+03 2.43584e+04 1.78307e+04 2.24085e+02 3.48647e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62773e+04 -2.32291e+03 -2.58519e+05 6.43166e+02 -1.43443e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55953e+04 -8.78478e+04 -2.92846e+04 2.97578e+02 4.06500e+02 Constr. rmsd 3.06270e-06 DD step 1567999 vol min/aver 0.293 load imb.: force 8.7% pme mesh/force 1.142 Step Time 1568000 3136.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36432e+03 2.46827e+04 1.77579e+04 1.58096e+02 3.51367e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61341e+04 -2.38981e+03 -2.58167e+05 6.06486e+02 -1.43339e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56099e+04 -8.77296e+04 -2.90743e+04 2.97656e+02 2.95213e+02 Constr. rmsd 2.94419e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1568999 vol min/aver 0.292! load imb.: force 10.0% pme mesh/force 1.191 Step Time 1569000 3138.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38198e+03 2.45010e+04 1.80520e+04 1.76859e+02 3.55978e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61680e+04 -2.34732e+03 -2.58761e+05 6.44882e+02 -1.43624e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44357e+04 -8.91880e+04 -2.90481e+04 2.91371e+02 3.61427e+02 Constr. rmsd 2.89515e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1569999 vol min/aver 0.269! load imb.: force 8.6% pme mesh/force 1.125 Step Time 1570000 3140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47841e+03 2.38747e+04 1.79819e+04 1.73897e+02 3.43666e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63041e+04 -1.98122e+03 -2.59532e+05 5.80364e+02 -1.44683e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.40797e+04 -9.06032e+04 -2.92036e+04 2.89466e+02 1.49584e+02 Constr. rmsd 3.00131e-06 DD step 1570999 vol min/aver 0.274 load imb.: force 10.6% pme mesh/force 1.127 Step Time 1571000 3142.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39812e+03 2.39980e+04 1.80027e+04 1.58115e+02 3.45866e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63077e+04 -2.98704e+03 -2.58856e+05 6.36300e+02 -1.44883e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51086e+04 -8.97748e+04 -2.90671e+04 2.94973e+02 -1.03220e+02 Constr. rmsd 2.92018e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1571999 vol min/aver 0.280! load imb.: force 11.6% pme mesh/force 1.167 Step Time 1572000 3144.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31838e+03 2.35982e+04 1.78513e+04 1.65441e+02 3.42840e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60851e+04 -2.55183e+03 -2.59132e+05 6.04561e+02 -1.45632e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46931e+04 -9.09389e+04 -2.91406e+04 2.92749e+02 -4.19599e+02 Constr. rmsd 3.06716e-06 DD step 1572999 vol min/aver 0.294 load imb.: force 9.3% pme mesh/force 1.143 Step Time 1573000 3146.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31771e+03 2.41249e+04 1.79221e+04 1.60951e+02 3.53822e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61673e+04 -1.68282e+03 -2.60752e+05 6.06771e+02 -1.45597e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44252e+04 -9.11717e+04 -2.89269e+04 2.91315e+02 -9.98293e+01 Constr. rmsd 2.88904e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1573999 vol min/aver 0.288! load imb.: force 12.2% pme mesh/force 1.108 Step Time 1574000 3148.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46096e+03 2.41249e+04 1.80155e+04 2.02383e+02 3.46427e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61528e+04 -1.90438e+03 -2.60075e+05 6.08932e+02 -1.44950e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44459e+04 -9.05037e+04 -2.88403e+04 2.91425e+02 2.32849e+02 Constr. rmsd 2.98536e-06 DD step 1574999 vol min/aver 0.282 load imb.: force 8.5% pme mesh/force 1.169 Step Time 1575000 3150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39838e+03 2.41551e+04 1.79084e+04 1.99032e+02 3.51048e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60802e+04 -1.75890e+03 -2.59946e+05 6.32508e+02 -1.44820e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46665e+04 -9.01539e+04 -2.87322e+04 2.92607e+02 2.54129e+02 Constr. rmsd 2.93076e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1575999 vol min/aver 0.285! load imb.: force 11.3% pme mesh/force 1.103 Step Time 1576000 3152.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49431e+03 2.44826e+04 1.79770e+04 1.96564e+02 3.47599e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61627e+04 -1.79103e+03 -2.59566e+05 6.54913e+02 -1.43912e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52068e+04 -8.87057e+04 -2.87121e+04 2.95498e+02 2.18770e+02 Constr. rmsd 3.11829e-06 DD step 1576999 vol min/aver 0.296 load imb.: force 14.4% pme mesh/force 1.125 Step Time 1577000 3154.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66382e+03 2.46578e+04 1.79693e+04 1.86905e+02 3.43248e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60862e+04 -2.61883e+03 -2.58535e+05 6.21288e+02 -1.43536e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54913e+04 -8.80450e+04 -2.87001e+04 2.97022e+02 -1.70025e+01 Constr. rmsd 2.99354e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1577999 vol min/aver 0.292! load imb.: force 9.8% pme mesh/force 1.142 Step Time 1578000 3156.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36386e+03 2.45168e+04 1.79909e+04 1.78601e+02 3.41228e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60923e+04 -2.89210e+03 -2.58032e+05 6.48878e+02 -1.43721e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53143e+04 -8.84062e+04 -2.86544e+04 2.96074e+02 -4.21924e+01 Constr. rmsd 2.98848e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1578999 vol min/aver 0.282! load imb.: force 11.5% pme mesh/force 1.131 Step Time 1579000 3158.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58119e+03 2.46382e+04 1.78111e+04 1.88524e+02 3.49381e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61559e+04 -2.11943e+03 -2.58604e+05 6.54701e+02 -1.43200e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59517e+04 -8.72482e+04 -2.86287e+04 2.99485e+02 1.95535e+02 Constr. rmsd 2.99621e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1579999 vol min/aver 0.290! load imb.: force 9.5% pme mesh/force 1.114 Step Time 1580000 3160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35171e+03 2.44978e+04 1.80106e+04 1.81603e+02 3.47449e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60284e+04 -2.66266e+03 -2.58501e+05 6.09582e+02 -1.44009e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50490e+04 -8.89602e+04 -2.85575e+04 2.94654e+02 -1.84317e+02 Constr. rmsd 3.01123e-06 DD step 1580999 vol min/aver 0.297 load imb.: force 9.8% pme mesh/force 1.104 Step Time 1581000 3162.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40551e+03 2.41774e+04 1.80337e+04 1.89762e+02 3.61012e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61206e+04 -2.38686e+03 -2.58484e+05 6.16529e+02 -1.43717e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54798e+04 -8.82377e+04 -2.85202e+04 2.96960e+02 -6.56256e+01 Constr. rmsd 3.09994e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1581999 vol min/aver 0.291! load imb.: force 11.0% pme mesh/force 1.144 Step Time 1582000 3164.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48638e+03 2.43997e+04 1.79694e+04 1.68530e+02 3.45650e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60038e+04 -2.21788e+03 -2.58357e+05 6.05111e+02 -1.43485e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53178e+04 -8.81674e+04 -2.84444e+04 2.96093e+02 2.57025e+02 Constr. rmsd 2.92109e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1582999 vol min/aver 0.286! load imb.: force 9.8% pme mesh/force 1.157 Step Time 1583000 3166.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49254e+03 2.47758e+04 1.79894e+04 2.01715e+02 3.37844e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57328e+04 -2.71251e+03 -2.58507e+05 6.19008e+02 -1.44030e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51460e+04 -8.88836e+04 -2.83306e+04 2.95173e+02 -1.18980e+02 Constr. rmsd 2.95888e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1583999 vol min/aver 0.291! load imb.: force 10.1% pme mesh/force 1.147 Step Time 1584000 3168.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47001e+03 2.46279e+04 1.78550e+04 1.64860e+02 3.39619e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61848e+04 -2.54404e+03 -2.58539e+05 6.02035e+02 -1.43783e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53685e+04 -8.84142e+04 -2.85117e+04 2.96364e+02 -3.57550e+02 Constr. rmsd 2.99477e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1584999 vol min/aver 0.299! load imb.: force 10.3% pme mesh/force 1.137 Step Time 1585000 3170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45252e+03 2.45956e+04 1.77944e+04 1.79962e+02 3.42797e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62965e+04 -1.99019e+03 -2.58898e+05 5.66409e+02 -1.43575e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49924e+04 -8.85830e+04 -2.84803e+04 2.94351e+02 -9.74605e+01 Constr. rmsd 3.01662e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1585999 vol min/aver 0.299! load imb.: force 11.7% pme mesh/force 1.130 Step Time 1586000 3172.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50011e+03 2.48253e+04 1.78768e+04 1.99162e+02 3.45706e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60476e+04 -2.03985e+03 -2.59276e+05 6.03835e+02 -1.43806e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51982e+04 -8.86080e+04 -2.83875e+04 2.95452e+02 1.13340e+02 Constr. rmsd 3.13145e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1586999 vol min/aver 0.292! load imb.: force 7.8% pme mesh/force 1.142 Step Time 1587000 3174.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36754e+03 2.44512e+04 1.78927e+04 2.12016e+02 3.46980e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62424e+04 -2.14240e+03 -2.59574e+05 6.06677e+02 -1.44475e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50100e+04 -8.94646e+04 -2.83339e+04 2.94445e+02 1.28656e+02 Constr. rmsd 3.01547e-06 DD step 1587999 vol min/aver 0.274 load imb.: force 8.7% pme mesh/force 1.146 Step Time 1588000 3176.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58449e+03 2.45891e+04 1.78172e+04 1.89897e+02 3.45450e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63467e+04 -2.68395e+03 -2.58431e+05 6.25294e+02 -1.43508e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53286e+04 -8.81794e+04 -2.83213e+04 2.96151e+02 1.17424e+02 Constr. rmsd 3.09464e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1588999 vol min/aver 0.287! load imb.: force 11.1% pme mesh/force 1.146 Step Time 1589000 3178.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62118e+03 2.44652e+04 1.76377e+04 1.94559e+02 3.48012e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62787e+04 -2.66579e+03 -2.58903e+05 6.07252e+02 -1.44284e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57473e+04 -8.85364e+04 -2.81856e+04 2.98391e+02 3.86025e+02 Constr. rmsd 3.03983e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1589999 vol min/aver 0.296! load imb.: force 10.3% pme mesh/force 1.128 Step Time 1590000 3180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59393e+03 2.44639e+04 1.77168e+04 1.90296e+02 3.48084e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64397e+04 -2.41096e+03 -2.58909e+05 6.09622e+02 -1.43825e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51746e+04 -8.86504e+04 -2.81842e+04 2.95326e+02 1.54225e+02 Constr. rmsd 3.06738e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1590999 vol min/aver 0.294! load imb.: force 7.2% pme mesh/force 1.104 Step Time 1591000 3182.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47273e+03 2.39400e+04 1.77013e+04 2.06937e+02 3.43491e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62467e+04 -1.74010e+03 -2.60329e+05 6.13445e+02 -1.45453e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52817e+04 -9.01718e+04 -2.81954e+04 2.95900e+02 3.01400e+02 Constr. rmsd 2.98407e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1591999 vol min/aver 0.302! load imb.: force 9.6% pme mesh/force 1.122 Step Time 1592000 3184.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54421e+03 2.43862e+04 1.77144e+04 1.75602e+02 3.45344e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63797e+04 -9.53774e+02 -2.61182e+05 6.06335e+02 -1.44876e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51141e+04 -8.97616e+04 -2.79731e+04 2.95002e+02 7.30771e+02 Constr. rmsd 2.94425e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1592999 vol min/aver 0.293! load imb.: force 9.6% pme mesh/force 1.094 Step Time 1593000 3186.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40176e+03 2.40817e+04 1.79831e+04 1.66587e+02 3.59763e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63563e+04 -2.62659e+03 -2.59217e+05 6.32421e+02 -1.44624e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52178e+04 -8.94064e+04 -2.80455e+04 2.95557e+02 -4.33767e-01 Constr. rmsd 3.15765e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1593999 vol min/aver 0.289! load imb.: force 8.3% pme mesh/force 1.135 Step Time 1594000 3188.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44317e+03 2.46946e+04 1.76823e+04 1.84086e+02 3.42796e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61036e+04 -1.95383e+03 -2.59357e+05 6.03791e+02 -1.44171e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42578e+04 -8.99136e+04 -2.78198e+04 2.90419e+02 -7.84472e+01 Constr. rmsd 2.92972e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1594999 vol min/aver 0.283! load imb.: force 11.0% pme mesh/force 1.134 Step Time 1595000 3190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61170e+03 2.41531e+04 1.78078e+04 1.99347e+02 3.33039e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61605e+04 -2.12309e+03 -2.60207e+05 6.21600e+02 -1.45445e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53594e+04 -9.00859e+04 -2.78371e+04 2.96315e+02 -2.44119e+02 Constr. rmsd 3.04605e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1595999 vol min/aver 0.305! load imb.: force 11.0% pme mesh/force 1.119 Step Time 1596000 3192.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43524e+03 2.44892e+04 1.77819e+04 1.53654e+02 3.35379e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63245e+04 -2.44135e+03 -2.59709e+05 6.33776e+02 -1.44978e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55832e+04 -8.93953e+04 -2.77060e+04 2.97513e+02 -2.43343e+02 Constr. rmsd 2.98611e-06 DD step 1596999 vol min/aver 0.311 load imb.: force 9.0% pme mesh/force 1.097 Step Time 1597000 3194.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59241e+03 2.41677e+04 1.77892e+04 1.98524e+02 3.36542e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61327e+04 -1.94035e+03 -2.59752e+05 6.07161e+02 -1.44839e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48854e+04 -8.99537e+04 -2.76932e+04 2.93778e+02 2.26373e+02 Constr. rmsd 2.98986e-06 DD step 1597999 vol min/aver 0.303 load imb.: force 10.4% pme mesh/force 1.139 Step Time 1598000 3196.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28410e+03 2.45071e+04 1.78318e+04 2.02650e+02 3.41466e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61244e+04 -1.35464e+03 -2.60123e+05 6.40345e+02 -1.44473e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49769e+04 -8.94958e+04 -2.77978e+04 2.94268e+02 2.64707e+02 Constr. rmsd 2.89106e-06 DD step 1598999 vol min/aver 0.294 load imb.: force 8.8% pme mesh/force 1.171 Step Time 1599000 3198.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43945e+03 2.42317e+04 1.77790e+04 1.95563e+02 3.46596e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59740e+04 -2.02755e+03 -2.59352e+05 6.27766e+02 -1.44666e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50539e+04 -8.96123e+04 -2.79130e+04 2.94680e+02 -3.82303e+02 Constr. rmsd 3.06167e-06 DD step 1599999 vol min/aver 0.299 load imb.: force 8.1% pme mesh/force 1.111 Step Time 1600000 3200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42694e+03 2.46823e+04 1.77834e+04 2.29093e+02 3.39417e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58760e+04 -2.41949e+03 -2.58213e+05 5.99283e+02 -1.43641e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57114e+04 -8.79297e+04 -2.77773e+04 2.98200e+02 3.87023e+01 Constr. rmsd 2.99233e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1600999 vol min/aver 0.312! load imb.: force 8.7% pme mesh/force 1.119 Step Time 1601000 3202.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57894e+03 2.46734e+04 1.77788e+04 1.74438e+02 3.47364e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59818e+04 -3.03541e+03 -2.57966e+05 5.87604e+02 -1.43752e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53553e+04 -8.83971e+04 -2.77660e+04 2.96293e+02 3.01006e+01 Constr. rmsd 3.06810e-06 DD step 1601999 vol min/aver 0.302 load imb.: force 11.2% pme mesh/force 1.094 Step Time 1602000 3204.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36378e+03 2.46493e+04 1.78050e+04 1.71924e+02 3.49449e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59753e+04 -2.62183e+03 -2.58115e+05 6.17612e+02 -1.43660e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43865e+04 -8.92733e+04 -2.77061e+04 2.91108e+02 -2.87809e+02 Constr. rmsd 2.86303e-06 DD step 1602999 vol min/aver 0.287 load imb.: force 13.9% pme mesh/force 1.072 Step Time 1603000 3206.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41556e+03 2.43202e+04 1.79917e+04 1.92085e+02 3.55665e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60152e+04 -2.58468e+03 -2.58212e+05 6.41578e+02 -1.43663e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49363e+04 -8.87269e+04 -2.76402e+04 2.94051e+02 -2.20338e+02 Constr. rmsd 3.01119e-06 DD step 1603999 vol min/aver 0.298 load imb.: force 8.9% pme mesh/force 1.136 Step Time 1604000 3208.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43914e+03 2.42714e+04 1.78640e+04 2.42204e+02 3.50393e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60841e+04 -2.16561e+03 -2.59258e+05 6.36449e+02 -1.44382e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54491e+04 -8.89333e+04 -2.75588e+04 2.96796e+02 1.98363e+02 Constr. rmsd 2.93493e-06 DD step 1604999 vol min/aver 0.292 load imb.: force 7.5% pme mesh/force 1.152 Step Time 1605000 3210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54426e+03 2.42851e+04 1.78101e+04 1.99004e+02 3.47415e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61994e+04 -2.39203e+03 -2.58496e+05 5.93122e+02 -1.43783e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54459e+04 -8.83374e+04 -2.75136e+04 2.96778e+02 6.32818e+01 Constr. rmsd 3.13305e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1605999 vol min/aver 0.294! load imb.: force 10.4% pme mesh/force 1.157 Step Time 1606000 3212.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43513e+03 2.39748e+04 1.77008e+04 1.52889e+02 3.47121e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62652e+04 -2.66295e+03 -2.59024e+05 6.13756e+02 -1.45073e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54148e+04 -8.96582e+04 -2.75255e+04 2.96612e+02 1.82847e+02 Constr. rmsd 3.05515e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1606999 vol min/aver 0.290! load imb.: force 8.1% pme mesh/force 1.112 Step Time 1607000 3214.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50904e+03 2.45869e+04 1.79328e+04 1.80185e+02 3.43797e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60344e+04 -2.35419e+03 -2.58956e+05 6.10384e+02 -1.44019e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50271e+04 -8.89918e+04 -2.73711e+04 2.94537e+02 -9.34384e+01 Constr. rmsd 3.08504e-06 DD step 1607999 vol min/aver 0.289 load imb.: force 9.9% pme mesh/force 1.139 Step Time 1608000 3216.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47769e+03 2.42841e+04 1.78547e+04 1.63861e+02 3.50434e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59650e+04 -2.34327e+03 -2.59499e+05 6.13675e+02 -1.44979e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53969e+04 -8.95817e+04 -2.73234e+04 2.96516e+02 -2.08968e+02 Constr. rmsd 3.07292e-06 DD step 1608999 vol min/aver 0.294 load imb.: force 9.7% pme mesh/force 1.125 Step Time 1609000 3218.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65737e+03 2.42955e+04 1.76878e+04 1.61266e+02 3.44688e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59984e+04 -2.05154e+03 -2.58912e+05 6.34814e+02 -1.44081e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53053e+04 -8.87756e+04 -2.73306e+04 2.96026e+02 3.83071e+02 Constr. rmsd 3.00544e-06 DD step 1609999 vol min/aver 0.307 load imb.: force 9.2% pme mesh/force 1.166 Step Time 1610000 3220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62569e+03 2.46711e+04 1.76908e+04 2.02205e+02 3.52654e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62876e+04 -1.76992e+03 -2.59365e+05 5.84727e+02 -1.43546e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50696e+04 -8.84762e+04 -2.74452e+04 2.94764e+02 1.49389e+01 Constr. rmsd 2.95664e-06 DD step 1610999 vol min/aver 0.301 load imb.: force 9.7% pme mesh/force 1.168 Step Time 1611000 3222.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65679e+03 2.44188e+04 1.77996e+04 1.70697e+02 3.46816e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62037e+04 -2.11622e+03 -2.58951e+05 6.06132e+02 -1.43743e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47591e+04 -8.89838e+04 -2.74626e+04 2.93102e+02 3.89518e+01 Constr. rmsd 2.92164e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1611999 vol min/aver 0.291! load imb.: force 10.4% pme mesh/force 1.158 Step Time 1612000 3224.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45436e+03 2.44214e+04 1.79508e+04 2.03355e+02 3.51750e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62515e+04 -1.36291e+03 -2.60560e+05 6.42861e+02 -1.44481e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50062e+04 -8.94745e+04 -2.74169e+04 2.94425e+02 2.50925e+02 Constr. rmsd 3.00831e-06 DD step 1612999 vol min/aver 0.294 load imb.: force 11.5% pme mesh/force 1.121 Step Time 1613000 3226.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29190e+03 2.44831e+04 1.79300e+04 1.93032e+02 3.46552e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61596e+04 -1.90447e+03 -2.59611e+05 6.18762e+02 -1.44374e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50084e+04 -8.93655e+04 -2.73964e+04 2.94436e+02 -3.08183e+02 Constr. rmsd 2.89656e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1613999 vol min/aver 0.300! load imb.: force 8.9% pme mesh/force 1.109 Step Time 1614000 3228.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54568e+03 2.41972e+04 1.77127e+04 1.78983e+02 3.48418e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61990e+04 -1.76549e+03 -2.59630e+05 6.03122e+02 -1.44474e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50068e+04 -8.94676e+04 -2.72848e+04 2.94428e+02 3.57451e+02 Constr. rmsd 3.02392e-06 DD step 1614999 vol min/aver 0.291 load imb.: force 8.5% pme mesh/force 1.146 Step Time 1615000 3230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52774e+03 2.39808e+04 1.79101e+04 2.00641e+02 3.29019e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59620e+04 -1.49960e+03 -2.59812e+05 6.43800e+02 -1.44796e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57404e+04 -8.90554e+04 -2.73270e+04 2.98355e+02 1.26024e+01 Constr. rmsd 3.20899e-06 DD step 1615999 vol min/aver 0.284 load imb.: force 8.6% pme mesh/force 1.113 Step Time 1616000 3232.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65832e+03 2.44021e+04 1.77045e+04 1.78190e+02 3.22715e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58990e+04 -2.11214e+03 -2.59051e+05 6.04176e+02 -1.44490e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61162e+04 -8.83737e+04 -2.73223e+04 3.00366e+02 -3.29268e+02 Constr. rmsd 3.14307e-06 DD step 1616999 vol min/aver 0.297 load imb.: force 10.0% pme mesh/force 1.126 Step Time 1617000 3234.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53669e+03 2.43885e+04 1.77730e+04 1.76167e+02 3.37241e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60771e+04 -2.40390e+03 -2.58593e+05 5.89222e+02 -1.44083e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53286e+04 -8.87547e+04 -2.72952e+04 2.96151e+02 -2.64553e+02 Constr. rmsd 3.00399e-06 DD step 1617999 vol min/aver 0.309 load imb.: force 10.8% pme mesh/force 1.125 Step Time 1618000 3236.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59178e+03 2.47296e+04 1.77314e+04 1.75329e+02 3.57096e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60904e+04 -2.04187e+03 -2.58342e+05 5.66594e+02 -1.42928e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45721e+04 -8.83554e+04 -2.72779e+04 2.92101e+02 4.33283e+02 Constr. rmsd 3.01026e-06 DD step 1618999 vol min/aver 0.310 load imb.: force 10.1% pme mesh/force 1.139 Step Time 1619000 3238.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59771e+03 2.40031e+04 1.78506e+04 1.84053e+02 3.39509e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61605e+04 -2.11985e+03 -2.59037e+05 5.86311e+02 -1.44380e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62159e+04 -8.81639e+04 -2.71838e+04 3.00900e+02 -5.13038e+02 Constr. rmsd 3.16964e-06 DD step 1619999 vol min/aver 0.291 load imb.: force 8.1% pme mesh/force 1.120 Step Time 1620000 3240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38572e+03 2.46964e+04 1.78955e+04 1.93307e+02 3.50392e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61194e+04 -1.45248e+03 -2.59272e+05 6.41911e+02 -1.43288e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53792e+04 -8.79089e+04 -2.69912e+04 2.96421e+02 1.44475e+02 Constr. rmsd 3.08145e-06 DD step 1620999 vol min/aver 0.293 load imb.: force 13.7% pme mesh/force 1.107 Step Time 1621000 3242.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48408e+03 2.44141e+04 1.77212e+04 1.64473e+02 3.49555e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61735e+04 -1.77022e+03 -2.59102e+05 5.98732e+02 -1.43821e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52018e+04 -8.86191e+04 -2.70565e+04 2.95472e+02 -4.40120e+01 Constr. rmsd 2.83656e-06 DD step 1621999 vol min/aver 0.286 load imb.: force 10.0% pme mesh/force 1.107 Step Time 1622000 3244.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61621e+03 2.43495e+04 1.78696e+04 1.84596e+02 3.37286e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60894e+04 -1.70107e+03 -2.59339e+05 6.19165e+02 -1.43939e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48870e+04 -8.90523e+04 -2.69510e+04 2.93787e+02 -2.10193e+02 Constr. rmsd 2.94001e-06 DD step 1622999 vol min/aver 0.297 load imb.: force 9.7% pme mesh/force 1.148 Step Time 1623000 3246.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30275e+03 2.43342e+04 1.80393e+04 2.09054e+02 3.32553e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58669e+04 -1.73541e+03 -2.59372e+05 6.29957e+02 -1.44399e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57364e+04 -8.86629e+04 -2.71723e+04 2.98333e+02 -7.57334e+01 Constr. rmsd 2.96473e-06 DD step 1623999 vol min/aver 0.299 load imb.: force 8.3% pme mesh/force 1.162 Step Time 1624000 3248.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66187e+03 2.42508e+04 1.78471e+04 2.09003e+02 3.42150e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61753e+04 -2.17192e+03 -2.58365e+05 5.91133e+02 -1.43380e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58429e+04 -8.75373e+04 -2.70875e+04 2.98903e+02 -1.23688e+02 Constr. rmsd 3.21620e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1624999 vol min/aver 0.296! load imb.: force 8.5% pme mesh/force 1.092 Step Time 1625000 3250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68377e+03 2.49113e+04 1.78812e+04 1.76190e+02 3.41918e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59094e+04 -2.25663e+03 -2.57935e+05 6.56174e+02 -1.42554e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53972e+04 -8.71571e+04 -2.68229e+04 2.96518e+02 -5.87391e+01 Constr. rmsd 2.96941e-06 DD step 1625999 vol min/aver 0.300 load imb.: force 11.2% pme mesh/force 1.114 Step Time 1626000 3252.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58497e+03 2.43873e+04 1.79319e+04 1.93078e+02 3.46677e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60336e+04 -2.49494e+03 -2.58383e+05 6.05238e+02 -1.43675e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52952e+04 -8.83795e+04 -2.67079e+04 2.95972e+02 -2.23405e+02 Constr. rmsd 3.01754e-06 DD step 1626999 vol min/aver 0.293 load imb.: force 10.6% pme mesh/force 1.128 Step Time 1627000 3254.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38608e+03 2.44290e+04 1.78206e+04 2.16583e+02 3.48806e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59271e+04 -2.87856e+03 -2.57835e+05 6.52493e+02 -1.43793e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57157e+04 -8.80774e+04 -2.67935e+04 2.98222e+02 -2.28258e+02 Constr. rmsd 2.99528e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1627999 vol min/aver 0.296! load imb.: force 10.3% pme mesh/force 1.126 Step Time 1628000 3256.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43929e+03 2.43515e+04 1.78578e+04 1.98616e+02 3.45840e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59897e+04 -2.31423e+03 -2.58757e+05 5.97301e+02 -1.44179e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53326e+04 -8.88467e+04 -2.67330e+04 2.96172e+02 -3.71983e+02 Constr. rmsd 3.04837e-06 DD step 1628999 vol min/aver 0.284 load imb.: force 8.9% pme mesh/force 1.138 Step Time 1629000 3258.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40892e+03 2.44786e+04 1.78395e+04 2.12956e+02 3.45375e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61471e+04 -2.53377e+03 -2.58682e+05 5.96017e+02 -1.44079e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52934e+04 -8.87853e+04 -2.66275e+04 2.95962e+02 1.96328e+02 Constr. rmsd 3.05058e-06 DD step 1629999 vol min/aver 0.282 load imb.: force 12.8% pme mesh/force 1.117 Step Time 1630000 3260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59171e+03 2.42303e+04 1.80136e+04 1.87739e+02 3.46209e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60662e+04 -2.18420e+03 -2.58574e+05 5.88660e+02 -1.43618e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42607e+04 -8.93572e+04 -2.65875e+04 2.90434e+02 4.00066e+01 Constr. rmsd 2.97862e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1630999 vol min/aver 0.279! load imb.: force 10.3% pme mesh/force 1.129 Step Time 1631000 3262.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38904e+03 2.39130e+04 1.79111e+04 2.03525e+02 3.41550e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61406e+04 -1.99577e+03 -2.59402e+05 5.86026e+02 -1.44839e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52525e+04 -8.95868e+04 -2.68384e+04 2.95743e+02 5.32916e+02 Constr. rmsd 2.97320e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1631999 vol min/aver 0.294! load imb.: force 8.4% pme mesh/force 1.121 Step Time 1632000 3264.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63487e+03 2.41433e+04 1.77549e+04 1.65041e+02 3.45658e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61689e+04 -2.21364e+03 -2.58740e+05 6.86303e+02 -1.43943e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57195e+04 -8.82238e+04 -2.67991e+04 2.98243e+02 1.86911e+02 Constr. rmsd 3.09540e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1632999 vol min/aver 0.298! load imb.: force 8.8% pme mesh/force 1.140 Step Time 1633000 3266.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47932e+03 2.40992e+04 1.78478e+04 1.95767e+02 3.45332e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62188e+04 -2.10874e+03 -2.59046e+05 6.36412e+02 -1.44224e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49183e+04 -8.93062e+04 -2.67156e+04 2.93954e+02 -1.55530e+02 Constr. rmsd 2.92357e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1633999 vol min/aver 0.292! load imb.: force 8.3% pme mesh/force 1.154 Step Time 1634000 3268.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45340e+03 2.43173e+04 1.78508e+04 1.79904e+02 3.59254e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62994e+04 -2.07892e+03 -2.58565e+05 6.42036e+02 -1.43309e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53825e+04 -8.79260e+04 -2.65838e+04 2.96439e+02 4.51469e+02 Constr. rmsd 3.00375e-06 DD step 1634999 vol min/aver 0.297 load imb.: force 11.3% pme mesh/force 1.158 Step Time 1635000 3270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54070e+03 2.44907e+04 1.80219e+04 1.71890e+02 3.57438e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66023e+04 -2.28765e+03 -2.58276e+05 5.88734e+02 -1.42573e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50564e+04 -8.75168e+04 -2.64839e+04 2.94693e+02 2.52424e+02 Constr. rmsd 2.94427e-06 DD step 1635999 vol min/aver 0.279 load imb.: force 7.9% pme mesh/force 1.132 Step Time 1636000 3272.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41247e+03 2.39313e+04 1.78810e+04 2.16055e+02 3.37822e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63363e+04 -2.25036e+03 -2.59024e+05 6.36495e+02 -1.44482e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58506e+04 -8.86315e+04 -2.63859e+04 2.98945e+02 1.07751e+02 Constr. rmsd 3.00492e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1636999 vol min/aver 0.289! load imb.: force 10.5% pme mesh/force 1.131 Step Time 1637000 3274.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49786e+03 2.41821e+04 1.80954e+04 2.27130e+02 3.48874e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62621e+04 -3.26043e+03 -2.57762e+05 6.03005e+02 -1.43666e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58419e+04 -8.78241e+04 -2.64571e+04 2.98898e+02 -5.19428e+01 Constr. rmsd 3.16218e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1637999 vol min/aver 0.310! load imb.: force 11.3% pme mesh/force 1.139 Step Time 1638000 3276.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71850e+03 2.44025e+04 1.79043e+04 2.02111e+02 3.40269e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63733e+04 -2.33055e+03 -2.58438e+05 6.16298e+02 -1.43148e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53720e+04 -8.77764e+04 -2.64087e+04 2.96383e+02 2.87741e+02 Constr. rmsd 3.04699e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1638999 vol min/aver 0.302! load imb.: force 9.6% pme mesh/force 1.158 Step Time 1639000 3278.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53004e+03 2.45717e+04 1.79109e+04 2.19783e+02 3.43051e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64220e+04 -2.26636e+03 -2.59133e+05 6.31564e+02 -1.43683e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58166e+04 -8.78663e+04 -2.62910e+04 2.98762e+02 -7.86278e+01 Constr. rmsd 2.94546e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1639999 vol min/aver 0.310! load imb.: force 11.9% pme mesh/force 1.138 Step Time 1640000 3280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44262e+03 2.48368e+04 1.77291e+04 1.60440e+02 3.34682e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62740e+04 -1.83525e+03 -2.59353e+05 6.40258e+02 -1.43759e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61043e+04 -8.76542e+04 -2.62335e+04 3.00303e+02 5.56982e+02 Constr. rmsd 3.07458e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1640999 vol min/aver 0.301! load imb.: force 9.7% pme mesh/force 1.119 Step Time 1641000 3282.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56244e+03 2.48197e+04 1.79216e+04 1.93072e+02 3.34282e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61863e+04 -2.04072e+03 -2.58527e+05 5.87276e+02 -1.42954e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55749e+04 -8.73792e+04 -2.62228e+04 2.97469e+02 -1.73009e+02 Constr. rmsd 2.96903e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1641999 vol min/aver 0.318! load imb.: force 7.4% pme mesh/force 1.174 Step Time 1642000 3284.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41711e+03 2.44048e+04 1.78915e+04 1.85054e+02 3.54571e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63660e+04 -2.07816e+03 -2.58960e+05 6.14416e+02 -1.43613e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60531e+04 -8.75599e+04 -2.60576e+04 3.00028e+02 4.90715e+02 Constr. rmsd 3.13081e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1642999 vol min/aver 0.307! load imb.: force 11.7% pme mesh/force 1.130 Step Time 1643000 3286.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38287e+03 2.44685e+04 1.79895e+04 1.97349e+02 3.59070e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62424e+04 -1.86845e+03 -2.59246e+05 5.94474e+02 -1.43649e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56231e+04 -8.80258e+04 -2.61147e+04 2.97727e+02 3.10551e+02 Constr. rmsd 2.93553e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1643999 vol min/aver 0.295! load imb.: force 8.5% pme mesh/force 1.151 Step Time 1644000 3288.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39713e+03 2.42748e+04 1.79228e+04 1.68097e+02 3.41917e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60550e+04 -1.89169e+03 -2.59264e+05 6.09672e+02 -1.44309e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55371e+04 -8.87724e+04 -2.61869e+04 2.97266e+02 4.88009e+01 Constr. rmsd 3.03333e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1644999 vol min/aver 0.299! load imb.: force 8.7% pme mesh/force 1.110 Step Time 1645000 3290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30935e+03 2.41405e+04 1.76478e+04 1.82602e+02 3.46017e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64041e+04 -2.08568e+03 -2.59649e+05 5.96452e+02 -1.44994e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.40452e+04 -9.09490e+04 -2.61427e+04 2.89281e+02 4.75743e+01 Constr. rmsd 2.84748e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1645999 vol min/aver 0.309! load imb.: force 10.4% pme mesh/force 1.082 Step Time 1646000 3292.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48800e+03 2.45722e+04 1.78478e+04 1.79978e+02 3.40884e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64044e+04 -1.96381e+03 -2.58751e+05 6.29818e+02 -1.43184e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49024e+04 -8.82818e+04 -2.59898e+04 2.93869e+02 -4.14615e+01 Constr. rmsd 2.93930e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1646999 vol min/aver 0.311! load imb.: force 12.3% pme mesh/force 1.142 Step Time 1647000 3294.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52317e+03 2.44980e+04 1.78306e+04 1.67303e+02 3.56057e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62516e+04 -2.61446e+03 -2.58049e+05 5.97182e+02 -1.43235e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58419e+04 -8.73930e+04 -2.60000e+04 2.98898e+02 8.24938e+01 Constr. rmsd 3.05774e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1647999 vol min/aver 0.307! load imb.: force 10.3% pme mesh/force 1.111 Step Time 1648000 3296.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39718e+03 2.45801e+04 1.77180e+04 1.39674e+02 3.51502e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64596e+04 -1.71435e+03 -2.59940e+05 5.87967e+02 -1.44257e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61083e+04 -8.81485e+04 -2.60753e+04 3.00324e+02 4.97906e+02 Constr. rmsd 2.98784e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1648999 vol min/aver 0.290! load imb.: force 9.9% pme mesh/force 1.106 Step Time 1649000 3298.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38264e+03 2.41442e+04 1.77468e+04 1.92027e+02 3.36387e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61937e+04 -2.00866e+03 -2.59339e+05 6.42858e+02 -1.44682e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43839e+04 -9.02979e+04 -2.60838e+04 2.91094e+02 2.93687e+01 Constr. rmsd 2.91263e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1649999 vol min/aver 0.251! load imb.: force 11.7% pme mesh/force 1.129 Step Time 1650000 3300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55266e+03 2.43647e+04 1.79130e+04 1.84416e+02 3.32960e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62131e+04 -2.15316e+03 -2.59432e+05 6.10460e+02 -1.44418e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47431e+04 -8.96747e+04 -2.59243e+04 2.93016e+02 -9.23818e+00 Constr. rmsd 2.88991e-06 DD step 1650999 vol min/aver 0.265 load imb.: force 12.8% pme mesh/force 1.111 Step Time 1651000 3302.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54769e+03 2.41164e+04 1.79018e+04 1.89828e+02 3.59091e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63757e+04 -1.78206e+03 -2.59500e+05 6.12575e+02 -1.43947e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47371e+04 -8.92101e+04 -2.58559e+04 2.92984e+02 7.02406e+02 Constr. rmsd 2.98773e-06 DD step 1651999 vol min/aver 0.321 load imb.: force 10.0% pme mesh/force 1.148 Step Time 1652000 3304.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32732e+03 2.44296e+04 1.78194e+04 1.94429e+02 3.47215e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63107e+04 -2.04307e+03 -2.60350e+05 6.09374e+02 -1.45230e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55761e+04 -8.96540e+04 -2.59134e+04 2.97475e+02 2.33933e+02 Constr. rmsd 2.92360e-06 DD step 1652999 vol min/aver 0.297 load imb.: force 8.2% pme mesh/force 1.139 Step Time 1653000 3306.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45547e+03 2.42437e+04 1.78331e+04 1.58600e+02 3.61826e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62363e+04 -2.24760e+03 -2.59469e+05 6.22353e+02 -1.44549e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55753e+04 -8.89733e+04 -2.58114e+04 2.97471e+02 5.74804e+02 Constr. rmsd 3.00665e-06 DD step 1653999 vol min/aver 0.262 load imb.: force 12.8% pme mesh/force 1.119 Step Time 1654000 3308.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51722e+03 2.45161e+04 1.78706e+04 1.69563e+02 3.53174e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64498e+04 -1.67696e+03 -2.59656e+05 5.95623e+02 -1.43683e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48571e+04 -8.88256e+04 -2.56975e+04 2.93626e+02 3.71966e+02 Constr. rmsd 2.95924e-06 DD step 1654999 vol min/aver 0.283 load imb.: force 9.7% pme mesh/force 1.207 Step Time 1655000 3310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59519e+03 2.43141e+04 1.79148e+04 1.53188e+02 3.43691e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60291e+04 -2.14104e+03 -2.58502e+05 6.53484e+02 -1.43546e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55982e+04 -8.79483e+04 -2.56384e+04 2.97593e+02 1.83253e+02 Constr. rmsd 3.15137e-06 DD step 1655999 vol min/aver 0.290 load imb.: force 8.5% pme mesh/force 1.113 Step Time 1656000 3312.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51058e+03 2.43237e+04 1.78985e+04 1.67219e+02 3.51994e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63448e+04 -2.74553e+03 -2.58255e+05 5.95703e+02 -1.43640e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53268e+04 -8.83131e+04 -2.57427e+04 2.96141e+02 8.42713e+01 Constr. rmsd 3.10460e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1656999 vol min/aver 0.307! load imb.: force 11.0% pme mesh/force 1.082 Step Time 1657000 3314.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54220e+03 2.42647e+04 1.79670e+04 1.72367e+02 3.44195e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61918e+04 -1.99704e+03 -2.59382e+05 6.08785e+02 -1.44190e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49700e+04 -8.92202e+04 -2.57063e+04 2.94231e+02 5.85539e+01 Constr. rmsd 2.96003e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1657999 vol min/aver 0.306! load imb.: force 9.4% pme mesh/force 1.109 Step Time 1658000 3316.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60478e+03 2.40153e+04 1.80933e+04 2.16389e+02 3.52889e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60290e+04 -1.59296e+03 -2.59781e+05 6.27626e+02 -1.44259e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56505e+04 -8.86081e+04 -2.57801e+04 2.97874e+02 4.32122e+01 Constr. rmsd 3.10831e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1658999 vol min/aver 0.305! load imb.: force 9.3% pme mesh/force 1.172 Step Time 1659000 3318.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45032e+03 2.44646e+04 1.79069e+04 2.10276e+02 3.36591e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63610e+04 -1.16196e+03 -2.60556e+05 6.35011e+02 -1.44323e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50863e+04 -8.92371e+04 -2.57608e+04 2.94854e+02 2.83935e+02 Constr. rmsd 2.93904e-06 DD step 1659999 vol min/aver 0.301 load imb.: force 14.7% pme mesh/force 1.124 Step Time 1660000 3320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.78438e+03 2.46139e+04 1.79264e+04 1.62404e+02 3.44345e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59496e+04 -2.40431e+03 -2.58356e+05 6.37178e+02 -1.43243e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48933e+04 -8.83493e+04 -2.56835e+04 2.93820e+02 -3.45033e+02 Constr. rmsd 2.95705e-06 DD step 1660999 vol min/aver 0.287 load imb.: force 9.7% pme mesh/force 1.107 Step Time 1661000 3322.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51756e+03 2.40537e+04 1.80516e+04 1.64085e+02 3.37728e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59272e+04 -2.20259e+03 -2.59547e+05 6.13514e+02 -1.45045e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49125e+04 -9.01325e+04 -2.54632e+04 2.93923e+02 -2.00374e+02 Constr. rmsd 2.93390e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1661999 vol min/aver 0.295! load imb.: force 11.3% pme mesh/force 1.104 Step Time 1662000 3324.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44258e+03 2.42682e+04 1.78980e+04 1.77612e+02 3.39514e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59035e+04 -2.06931e+03 -2.59327e+05 6.20064e+02 -1.44691e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42324e+04 -9.04586e+04 -2.55605e+04 2.90283e+02 -2.54718e+02 Constr. rmsd 2.89267e-06 DD step 1662999 vol min/aver 0.302 load imb.: force 8.9% pme mesh/force 1.132 Step Time 1663000 3326.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60146e+03 2.43057e+04 1.78175e+04 1.76625e+02 3.33847e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60372e+04 -2.15259e+03 -2.59079e+05 5.73133e+02 -1.44382e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45412e+04 -8.98405e+04 -2.54709e+04 2.91936e+02 -5.74114e+02 Constr. rmsd 2.84636e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1663999 vol min/aver 0.296! load imb.: force 10.8% pme mesh/force 1.125 Step Time 1664000 3328.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40255e+03 2.45118e+04 1.79850e+04 1.76581e+02 3.48484e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61607e+04 -2.24878e+03 -2.58514e+05 5.81515e+02 -1.43460e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58089e+04 -8.76507e+04 -2.54203e+04 2.98721e+02 3.56494e+02 Constr. rmsd 3.02806e-06 DD step 1664999 vol min/aver 0.290 load imb.: force 15.3% pme mesh/force 1.089 Step Time 1665000 3330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44671e+03 2.40285e+04 1.78413e+04 2.42279e+02 3.47211e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60544e+04 -1.88246e+03 -2.59594e+05 6.06037e+02 -1.44786e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48792e+04 -8.99064e+04 -2.53497e+04 2.93745e+02 -3.15667e+02 Constr. rmsd 2.96532e-06 DD step 1665999 vol min/aver 0.294 load imb.: force 10.2% pme mesh/force 1.143 Step Time 1666000 3332.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45089e+03 2.39518e+04 1.79055e+04 1.80777e+02 3.45232e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59647e+04 -1.52939e+03 -2.59951e+05 6.27581e+02 -1.44947e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45333e+04 -9.04133e+04 -2.53162e+04 2.91893e+02 -5.96051e+01 Constr. rmsd 3.01265e-06 DD step 1666999 vol min/aver 0.281 load imb.: force 7.6% pme mesh/force 1.147 Step Time 1667000 3334.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45336e+03 2.41080e+04 1.79947e+04 1.83994e+02 3.55656e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59805e+04 -1.93355e+03 -2.58956e+05 5.77099e+02 -1.44036e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50280e+04 -8.90077e+04 -2.53324e+04 2.94541e+02 -2.94272e+02 Constr. rmsd 2.93906e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1667999 vol min/aver 0.292! load imb.: force 7.7% pme mesh/force 1.108 Step Time 1668000 3336.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59949e+03 2.46098e+04 1.78388e+04 2.23721e+02 3.40762e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59892e+04 -2.41708e+03 -2.58203e+05 6.25701e+02 -1.43326e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49033e+04 -8.84227e+04 -2.53558e+04 2.93874e+02 -4.31918e+02 Constr. rmsd 2.98925e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1668999 vol min/aver 0.294! load imb.: force 9.4% pme mesh/force 1.103 Step Time 1669000 3338.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54533e+03 2.41067e+04 1.78004e+04 1.40509e+02 3.46970e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63540e+04 -2.56364e+03 -2.58569e+05 6.27947e+02 -1.44088e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49945e+04 -8.90932e+04 -2.53923e+04 2.94362e+02 -2.78860e+02 Constr. rmsd 2.90320e-06 DD step 1669999 vol min/aver 0.283 load imb.: force 10.2% pme mesh/force 1.137 Step Time 1670000 3340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58554e+03 2.41458e+04 1.76669e+04 1.86626e+02 3.50815e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61775e+04 -2.49407e+03 -2.58060e+05 6.15255e+02 -1.43668e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53168e+04 -8.83511e+04 -2.53188e+04 2.96087e+02 5.44022e+01 Constr. rmsd 3.02311e-06 DD step 1670999 vol min/aver 0.291 load imb.: force 11.3% pme mesh/force 1.137 Step Time 1671000 3342.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61350e+03 2.42042e+04 1.80888e+04 1.88367e+02 3.38427e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58817e+04 -1.26672e+03 -2.59769e+05 5.79272e+02 -1.44096e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49908e+04 -8.91053e+04 -2.51345e+04 2.94342e+02 7.53251e+01 Constr. rmsd 2.85665e-06 DD step 1671999 vol min/aver 0.305 load imb.: force 9.2% pme mesh/force 1.114 Step Time 1672000 3344.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48146e+03 2.39507e+04 1.80344e+04 1.88427e+02 3.41584e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62291e+04 -2.45243e+03 -2.58919e+05 6.33609e+02 -1.44438e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48714e+04 -8.95670e+04 -2.50559e+04 2.93703e+02 2.76354e+01 Constr. rmsd 2.92257e-06 DD step 1672999 vol min/aver 0.298 load imb.: force 10.9% pme mesh/force 1.102 Step Time 1673000 3346.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54135e+03 2.45308e+04 1.78669e+04 1.33389e+02 3.34883e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59685e+04 -1.62133e+03 -2.59356e+05 6.10380e+02 -1.43978e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51171e+04 -8.88605e+04 -2.50377e+04 2.95019e+02 -1.82482e+02 Constr. rmsd 2.91926e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1673999 vol min/aver 0.292! load imb.: force 12.6% pme mesh/force 1.150 Step Time 1674000 3348.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40120e+03 2.43819e+04 1.80049e+04 1.98031e+02 3.33373e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58312e+04 -1.91493e+03 -2.58630e+05 6.24857e+02 -1.43769e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53712e+04 -8.83975e+04 -2.50671e+04 2.96378e+02 -3.40571e+02 Constr. rmsd 2.99336e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1674999 vol min/aver 0.302! load imb.: force 10.4% pme mesh/force 1.196 Step Time 1675000 3350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67679e+03 2.43298e+04 1.78978e+04 1.62893e+02 3.40196e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62070e+04 -2.63323e+03 -2.58396e+05 5.88891e+02 -1.43764e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54825e+04 -8.82818e+04 -2.51544e+04 2.96974e+02 -1.20182e+02 Constr. rmsd 3.01929e-06 DD step 1675999 vol min/aver 0.289 load imb.: force 10.3% pme mesh/force 1.121 Step Time 1676000 3352.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44978e+03 2.44887e+04 1.78471e+04 1.89644e+02 3.43374e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61631e+04 -1.75175e+03 -2.59309e+05 6.39815e+02 -1.43849e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53563e+04 -8.84930e+04 -2.50770e+04 2.96299e+02 2.92262e+02 Constr. rmsd 2.90344e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1676999 vol min/aver 0.298! load imb.: force 10.1% pme mesh/force 1.121 Step Time 1677000 3354.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46662e+03 2.46654e+04 1.78960e+04 2.01820e+02 3.30318e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58760e+04 -2.11789e+03 -2.58334e+05 6.17100e+02 -1.43426e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56237e+04 -8.78024e+04 -2.51250e+04 2.97730e+02 -6.69520e+01 Constr. rmsd 3.02591e-06 DD step 1677999 vol min/aver 0.288 load imb.: force 12.4% pme mesh/force 1.165 Step Time 1678000 3356.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50077e+03 2.46339e+04 1.78760e+04 1.91869e+02 3.43047e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59007e+04 -2.31021e+03 -2.58490e+05 6.06610e+02 -1.43659e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54340e+04 -8.82254e+04 -2.50425e+04 2.96715e+02 2.00404e+02 Constr. rmsd 3.01266e-06 DD step 1678999 vol min/aver 0.289 load imb.: force 8.3% pme mesh/force 1.111 Step Time 1679000 3358.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50397e+03 2.45086e+04 1.80977e+04 1.66587e+02 3.52296e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60678e+04 -2.51088e+03 -2.58406e+05 5.81220e+02 -1.43468e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54472e+04 -8.80208e+04 -2.47595e+04 2.96786e+02 -1.48354e+02 Constr. rmsd 3.13801e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1679999 vol min/aver 0.299! load imb.: force 8.3% pme mesh/force 1.138 Step Time 1680000 3360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55731e+03 2.43722e+04 1.78505e+04 2.28469e+02 3.40811e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63633e+04 -1.88518e+03 -2.58738e+05 6.20969e+02 -1.43222e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57452e+04 -8.74772e+04 -2.48701e+04 2.98381e+02 2.99923e+02 Constr. rmsd 3.00615e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1680999 vol min/aver 0.292! load imb.: force 12.0% pme mesh/force 1.127 Step Time 1681000 3362.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44075e+03 2.43139e+04 1.78770e+04 1.93511e+02 3.49999e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60117e+04 -2.01851e+03 -2.58830e+05 5.97730e+02 -1.43914e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54828e+04 -8.84314e+04 -2.47811e+04 2.96976e+02 -1.24387e+02 Constr. rmsd 3.00186e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1681999 vol min/aver 0.293! load imb.: force 10.4% pme mesh/force 1.110 Step Time 1682000 3364.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50759e+03 2.47330e+04 1.78215e+04 1.85016e+02 3.44456e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61017e+04 -2.77806e+03 -2.58049e+05 6.26292e+02 -1.43408e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53246e+04 -8.80831e+04 -2.48218e+04 2.96129e+02 -5.76787e+02 Constr. rmsd 2.98701e-06 DD step 1682999 vol min/aver 0.286 load imb.: force 10.6% pme mesh/force 1.119 Step Time 1683000 3366.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53957e+03 2.42395e+04 1.81296e+04 1.81818e+02 3.47833e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64361e+04 -1.77892e+03 -2.59146e+05 6.33136e+02 -1.43287e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57480e+04 -8.75392e+04 -2.47680e+04 2.98395e+02 1.14268e+02 Constr. rmsd 3.04865e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1683999 vol min/aver 0.293! load imb.: force 10.1% pme mesh/force 1.136 Step Time 1684000 3368.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54760e+03 2.42006e+04 1.78446e+04 1.89908e+02 3.47014e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63502e+04 -2.30735e+03 -2.59124e+05 6.60759e+02 -1.44168e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55611e+04 -8.86066e+04 -2.45719e+04 2.97395e+02 1.02784e+02 Constr. rmsd 2.98779e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1684999 vol min/aver 0.295! load imb.: force 9.8% pme mesh/force 1.109 Step Time 1685000 3370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57460e+03 2.39953e+04 1.77690e+04 1.68953e+02 3.43719e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62620e+04 -1.64541e+03 -2.59453e+05 6.19374e+02 -1.44272e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50453e+04 -8.92269e+04 -2.44935e+04 2.94634e+02 5.22309e+02 Constr. rmsd 3.06119e-06 DD step 1685999 vol min/aver 0.316 load imb.: force 9.2% pme mesh/force 1.171 Step Time 1686000 3372.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58768e+03 2.44862e+04 1.78696e+04 2.11083e+02 3.35557e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62708e+04 -2.03011e+03 -2.59371e+05 6.49868e+02 -1.43970e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50527e+04 -8.89171e+04 -2.44233e+04 2.94674e+02 -3.02720e+02 Constr. rmsd 2.95076e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1686999 vol min/aver 0.298! load imb.: force 12.1% pme mesh/force 1.136 Step Time 1687000 3374.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47931e+03 2.44208e+04 1.77376e+04 1.89663e+02 3.48212e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61956e+04 -1.51371e+03 -2.59588e+05 5.98061e+02 -1.43999e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54939e+04 -8.85052e+04 -2.45390e+04 2.97035e+02 2.28138e+02 Constr. rmsd 3.10557e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1687999 vol min/aver 0.305! load imb.: force 8.2% pme mesh/force 1.123 Step Time 1688000 3376.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40770e+03 2.44007e+04 1.76631e+04 1.49509e+02 3.43172e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60517e+04 -1.71783e+03 -2.59610e+05 6.51233e+02 -1.44572e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48320e+04 -8.97401e+04 -2.45905e+04 2.93492e+02 -6.46993e+01 Constr. rmsd 2.93656e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1688999 vol min/aver 0.297! load imb.: force 9.4% pme mesh/force 1.128 Step Time 1689000 3378.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39274e+03 2.42563e+04 1.77680e+04 1.90063e+02 3.48555e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63397e+04 -3.05481e+03 -2.58260e+05 6.06765e+02 -1.44275e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58374e+04 -8.84379e+04 -2.45000e+04 2.98874e+02 -2.27658e+02 Constr. rmsd 3.07012e-06 DD step 1689999 vol min/aver 0.287 load imb.: force 10.6% pme mesh/force 1.144 Step Time 1690000 3380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36939e+03 2.46253e+04 1.77464e+04 1.95140e+02 3.27489e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61059e+04 -1.79192e+03 -2.59048e+05 5.91134e+02 -1.43932e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54543e+04 -8.84775e+04 -2.44656e+04 2.96823e+02 2.77876e+02 Constr. rmsd 3.10504e-06 DD step 1690999 vol min/aver 0.298 load imb.: force 11.3% pme mesh/force 1.164 Step Time 1691000 3382.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53141e+03 2.43181e+04 1.79552e+04 1.64216e+02 3.41484e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62093e+04 -2.32781e+03 -2.58730e+05 6.42578e+02 -1.43822e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57068e+04 -8.81157e+04 -2.43717e+04 2.98175e+02 1.92041e+01 Constr. rmsd 2.95973e-06 DD step 1691999 vol min/aver 0.277 load imb.: force 11.4% pme mesh/force 1.087 Step Time 1692000 3384.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33942e+03 2.41235e+04 1.78134e+04 2.03066e+02 3.29588e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62224e+04 -2.10572e+03 -2.58772e+05 5.97852e+02 -1.44282e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53746e+04 -8.89073e+04 -2.44707e+04 2.96397e+02 -5.35481e+02 Constr. rmsd 3.03188e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1692999 vol min/aver 0.293! load imb.: force 12.5% pme mesh/force 1.119 Step Time 1693000 3386.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63728e+03 2.43059e+04 1.78831e+04 1.69880e+02 3.49200e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57982e+04 -2.33822e+03 -2.58495e+05 5.81143e+02 -1.43965e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55665e+04 -8.83987e+04 -2.43393e+04 2.97424e+02 1.48510e+01 Constr. rmsd 3.11612e-06 DD step 1693999 vol min/aver 0.289 load imb.: force 8.4% pme mesh/force 1.122 Step Time 1694000 3388.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46424e+03 2.43236e+04 1.77707e+04 1.88089e+02 3.41470e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57700e+04 -2.39272e+03 -2.59257e+05 6.04718e+02 -1.45114e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53506e+04 -8.97634e+04 -2.44185e+04 2.96268e+02 -4.48501e+01 Constr. rmsd 2.89682e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1694999 vol min/aver 0.283! load imb.: force 9.3% pme mesh/force 1.145 Step Time 1695000 3390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44171e+03 2.48144e+04 1.76626e+04 1.56893e+02 3.43574e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61811e+04 -2.12434e+03 -2.59430e+05 5.79863e+02 -1.44282e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54994e+04 -8.87827e+04 -2.43593e+04 2.97064e+02 -5.36521e+01 Constr. rmsd 3.02753e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1695999 vol min/aver 0.282! load imb.: force 11.5% pme mesh/force 1.134 Step Time 1696000 3392.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61757e+03 2.46139e+04 1.77209e+04 1.80204e+02 3.45835e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61429e+04 -1.86752e+03 -2.59078e+05 6.38324e+02 -1.43573e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56287e+04 -8.79445e+04 -2.41925e+04 2.97757e+02 4.49202e+02 Constr. rmsd 3.08050e-06 DD step 1696999 vol min/aver 0.284 load imb.: force 9.2% pme mesh/force 1.170 Step Time 1697000 3394.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57095e+03 2.44975e+04 1.78589e+04 1.69834e+02 3.35775e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60942e+04 -2.25337e+03 -2.58814e+05 6.17948e+02 -1.43900e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59590e+04 -8.79410e+04 -2.44008e+04 2.99525e+02 -2.08520e+02 Constr. rmsd 3.23951e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1697999 vol min/aver 0.297! load imb.: force 10.2% pme mesh/force 1.116 Step Time 1698000 3396.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45783e+03 2.43000e+04 1.78925e+04 2.05935e+02 3.34999e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58172e+04 -1.87773e+03 -2.58923e+05 6.25808e+02 -1.44152e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53642e+04 -8.87877e+04 -2.42625e+04 2.96341e+02 -2.81594e+02 Constr. rmsd 3.16945e-06 DD step 1698999 vol min/aver 0.322 load imb.: force 11.0% pme mesh/force 1.183 Step Time 1699000 3398.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46577e+03 2.42313e+04 1.77964e+04 1.71896e+02 3.36379e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57780e+04 -2.19905e+03 -2.59160e+05 5.93886e+02 -1.44958e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54420e+04 -8.95158e+04 -2.41688e+04 2.96757e+02 -4.24247e+00 Constr. rmsd 3.05207e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1699999 vol min/aver 0.311! load imb.: force 10.3% pme mesh/force 1.182 Step Time 1700000 3400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49445e+03 2.41182e+04 1.78736e+04 2.42272e+02 3.49362e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57658e+04 -2.18372e+03 -2.59452e+05 6.14058e+02 -1.45034e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52554e+04 -8.97784e+04 -2.40631e+04 2.95759e+02 -2.47402e+02 Constr. rmsd 2.90473e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1700999 vol min/aver 0.300! load imb.: force 9.8% pme mesh/force 1.121 Step Time 1701000 3402.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32203e+03 2.46119e+04 1.79421e+04 1.71438e+02 3.61083e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59096e+04 -2.13418e+03 -2.59240e+05 6.00517e+02 -1.44206e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44016e+04 -8.98044e+04 -2.39199e+04 2.91189e+02 7.19346e+02 Constr. rmsd 3.02050e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1701999 vol min/aver 0.297! load imb.: force 11.3% pme mesh/force 1.156 Step Time 1702000 3404.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26968e+03 2.40702e+04 1.78438e+04 1.81084e+02 3.40651e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60847e+04 -1.47358e+03 -2.60183e+05 6.25678e+02 -1.45175e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49250e+04 -9.02498e+04 -2.39992e+04 2.93990e+02 4.02152e+02 Constr. rmsd 2.88669e-06 DD step 1702999 vol min/aver 0.310 load imb.: force 10.1% pme mesh/force 1.097 Step Time 1703000 3406.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49470e+03 2.43645e+04 1.79507e+04 1.78571e+02 3.46266e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58461e+04 -2.30355e+03 -2.58569e+05 6.01510e+02 -1.43974e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55211e+04 -8.84524e+04 -2.40779e+04 2.97181e+02 -3.46686e+02 Constr. rmsd 2.89604e-06 DD step 1703999 vol min/aver 0.292 load imb.: force 10.8% pme mesh/force 1.124 Step Time 1704000 3408.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42947e+03 2.44944e+04 1.79636e+04 2.11606e+02 3.46038e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58692e+04 -2.25543e+03 -2.59352e+05 6.18536e+02 -1.44560e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52129e+04 -8.93476e+04 -2.38900e+04 2.95531e+02 2.86059e+02 Constr. rmsd 2.87195e-06 DD step 1704999 vol min/aver 0.311 load imb.: force 9.0% pme mesh/force 1.170 Step Time 1705000 3410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46626e+03 2.48005e+04 1.77224e+04 2.49243e+02 3.38073e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59608e+04 -2.68270e+03 -2.58275e+05 5.82811e+02 -1.43795e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56759e+04 -8.81189e+04 -2.39660e+04 2.98009e+02 -1.36488e+02 Constr. rmsd 2.99168e-06 DD step 1705999 vol min/aver 0.292 load imb.: force 9.3% pme mesh/force 1.097 Step Time 1706000 3412.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38703e+03 2.42842e+04 1.80540e+04 1.75437e+02 3.49681e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60171e+04 -2.09346e+03 -2.59225e+05 6.33985e+02 -1.44269e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52981e+04 -8.89713e+04 -2.39622e+04 2.95987e+02 -2.44807e+01 Constr. rmsd 2.92849e-06 DD step 1706999 vol min/aver 0.296 load imb.: force 9.2% pme mesh/force 1.097 Step Time 1707000 3414.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41089e+03 2.36384e+04 1.79703e+04 2.02658e+02 3.48617e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57393e+04 -2.32256e+03 -2.59349e+05 5.91307e+02 -1.45633e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48733e+04 -9.07593e+04 -2.39614e+04 2.93713e+02 -7.01073e+01 Constr. rmsd 2.88867e-06 DD step 1707999 vol min/aver 0.298 load imb.: force 10.5% pme mesh/force 1.142 Step Time 1708000 3416.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38115e+03 2.42341e+04 1.78498e+04 1.88664e+02 3.38206e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56556e+04 -2.53849e+03 -2.58566e+05 5.67848e+02 -1.44846e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59861e+04 -8.88596e+04 -2.38199e+04 2.99670e+02 -1.44199e+01 Constr. rmsd 3.22585e-06 DD step 1708999 vol min/aver 0.319 load imb.: force 9.4% pme mesh/force 1.153 Step Time 1709000 3418.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48150e+03 2.44992e+04 1.78652e+04 2.01703e+02 3.44698e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62261e+04 -2.10190e+03 -2.59285e+05 5.94229e+02 -1.44072e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52718e+04 -8.88002e+04 -2.38945e+04 2.95847e+02 -2.35399e+02 Constr. rmsd 3.04289e-06 DD step 1709999 vol min/aver 0.301 load imb.: force 8.2% pme mesh/force 1.134 Step Time 1710000 3420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44880e+03 2.45792e+04 1.76840e+04 2.03033e+02 3.24523e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59408e+04 -2.15600e+03 -2.58658e+05 5.69104e+02 -1.44144e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56213e+04 -8.85228e+04 -2.38687e+04 2.97717e+02 7.53134e+01 Constr. rmsd 2.96355e-06 DD step 1710999 vol min/aver 0.294 load imb.: force 11.0% pme mesh/force 1.131 Step Time 1711000 3422.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44617e+03 2.43061e+04 1.77886e+04 1.84774e+02 3.38613e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58696e+04 -2.30693e+03 -2.58475e+05 5.80439e+02 -1.44220e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57962e+04 -8.84238e+04 -2.38268e+04 2.98654e+02 -5.33726e+02 Constr. rmsd 2.95038e-06 DD step 1711999 vol min/aver 0.285 load imb.: force 11.0% pme mesh/force 1.120 Step Time 1712000 3424.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44137e+03 2.46963e+04 1.80627e+04 1.76407e+02 3.40794e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58386e+04 -2.56462e+03 -2.58468e+05 5.53745e+02 -1.43855e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58701e+04 -8.79854e+04 -2.37518e+04 2.99049e+02 -6.57394e+01 Constr. rmsd 2.97784e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1712999 vol min/aver 0.303! load imb.: force 11.5% pme mesh/force 1.150 Step Time 1713000 3426.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52175e+03 2.41575e+04 1.79607e+04 1.89317e+02 3.34000e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57765e+04 -2.24233e+03 -2.58751e+05 6.67872e+02 -1.44380e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53343e+04 -8.90458e+04 -2.36627e+04 2.96181e+02 -3.35268e+02 Constr. rmsd 2.95529e-06 DD step 1713999 vol min/aver 0.303 load imb.: force 9.1% pme mesh/force 1.118 Step Time 1714000 3428.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45247e+03 2.44059e+04 1.78733e+04 1.74083e+02 3.42563e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58003e+04 -2.54267e+03 -2.57848e+05 6.19271e+02 -1.43640e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49342e+04 -8.87060e+04 -2.36757e+04 2.94039e+02 -1.69724e+02 Constr. rmsd 3.05255e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1714999 vol min/aver 0.299! load imb.: force 10.3% pme mesh/force 1.127 Step Time 1715000 3430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65933e+03 2.39239e+04 1.80138e+04 1.97498e+02 3.36772e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58851e+04 -3.02192e+03 -2.57847e+05 6.27160e+02 -1.44195e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50078e+04 -8.91869e+04 -2.34729e+04 2.94433e+02 -2.59822e+02 Constr. rmsd 2.89699e-06 DD step 1715999 vol min/aver 0.285 load imb.: force 9.7% pme mesh/force 1.086 Step Time 1716000 3432.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43267e+03 2.44822e+04 1.79609e+04 1.86643e+02 3.46701e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62342e+04 -2.35006e+03 -2.58857e+05 5.95627e+02 -1.43847e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52206e+04 -8.86269e+04 -2.33087e+04 2.95572e+02 3.29996e+02 Constr. rmsd 3.00989e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1716999 vol min/aver 0.289! load imb.: force 10.3% pme mesh/force 1.123 Step Time 1717000 3434.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59412e+03 2.45206e+04 1.79790e+04 1.97488e+02 3.43710e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59915e+04 -1.46136e+03 -2.60386e+05 5.97269e+02 -1.44531e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57171e+04 -8.88135e+04 -2.33068e+04 2.98230e+02 4.98227e+02 Constr. rmsd 2.91771e-06 DD step 1717999 vol min/aver 0.289 load imb.: force 9.1% pme mesh/force 1.103 Step Time 1718000 3436.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46805e+03 2.41761e+04 1.79264e+04 1.72581e+02 3.45644e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60098e+04 -2.52266e+03 -2.58740e+05 6.07894e+02 -1.44446e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53379e+04 -8.91076e+04 -2.33578e+04 2.96200e+02 -2.09058e+02 Constr. rmsd 2.88108e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1718999 vol min/aver 0.276! load imb.: force 12.6% pme mesh/force 1.135 Step Time 1719000 3438.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37729e+03 2.41895e+04 1.82126e+04 1.67526e+02 3.36852e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58470e+04 -1.78910e+03 -2.58910e+05 6.19511e+02 -1.43917e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60688e+04 -8.78484e+04 -2.32550e+04 3.00113e+02 -2.02754e+02 Constr. rmsd 3.02372e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1719999 vol min/aver 0.290! load imb.: force 9.8% pme mesh/force 1.144 Step Time 1720000 3440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48496e+03 2.44564e+04 1.79231e+04 1.79297e+02 3.50713e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61661e+04 -1.66450e+03 -2.59018e+05 6.22552e+02 -1.43343e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58339e+04 -8.75092e+04 -2.32651e+04 2.98855e+02 6.51628e+02 Constr. rmsd 2.96357e-06 DD step 1720999 vol min/aver 0.279 load imb.: force 10.4% pme mesh/force 1.100 Step Time 1721000 3442.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44146e+03 2.48349e+04 1.79172e+04 1.71865e+02 3.41526e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59160e+04 -2.50737e+03 -2.58249e+05 6.02074e+02 -1.43458e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56136e+04 -8.78440e+04 -2.31954e+04 2.97676e+02 -1.81342e+01 Constr. rmsd 3.08700e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1721999 vol min/aver 0.287! load imb.: force 11.2% pme mesh/force 1.102 Step Time 1722000 3444.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46858e+03 2.42229e+04 1.78378e+04 2.05317e+02 3.40660e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59496e+04 -2.43731e+03 -2.59067e+05 5.86141e+02 -1.44828e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52219e+04 -8.96059e+04 -2.32461e+04 2.95579e+02 -4.05846e+02 Constr. rmsd 2.87028e-06 DD step 1722999 vol min/aver 0.292 load imb.: force 11.0% pme mesh/force 1.111 Step Time 1723000 3446.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53084e+03 2.37397e+04 1.79856e+04 2.03622e+02 3.46204e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59394e+04 -2.71962e+03 -2.57534e+05 6.00662e+02 -1.43792e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50328e+04 -8.87592e+04 -2.33690e+04 2.94567e+02 -3.41711e+02 Constr. rmsd 2.91744e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1723999 vol min/aver 0.293! load imb.: force 8.3% pme mesh/force 1.120 Step Time 1724000 3448.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51513e+03 2.46665e+04 1.79046e+04 1.67216e+02 3.41093e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58499e+04 -2.05546e+03 -2.58459e+05 6.44757e+02 -1.43356e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61113e+04 -8.72445e+04 -2.33550e+04 3.00340e+02 4.41722e+01 Constr. rmsd 3.08065e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1724999 vol min/aver 0.314! load imb.: force 10.6% pme mesh/force 1.124 Step Time 1725000 3450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40735e+03 2.44881e+04 1.78909e+04 2.01577e+02 3.47273e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61678e+04 -2.16315e+03 -2.58632e+05 6.05301e+02 -1.43562e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50133e+04 -8.85482e+04 -2.31825e+04 2.94463e+02 -1.16683e+02 Constr. rmsd 2.90218e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1725999 vol min/aver 0.287! load imb.: force 11.9% pme mesh/force 1.074 Step Time 1726000 3452.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35697e+03 2.45006e+04 1.78581e+04 1.58416e+02 3.55556e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60546e+04 -2.74629e+03 -2.57987e+05 5.74147e+02 -1.43675e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53712e+04 -8.83041e+04 -2.30910e+04 2.96379e+02 2.49184e+02 Constr. rmsd 3.05888e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1726999 vol min/aver 0.312! load imb.: force 9.9% pme mesh/force 1.184 Step Time 1727000 3454.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.78321e+03 2.48718e+04 1.77918e+04 1.89672e+02 3.50429e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62506e+04 -2.00658e+03 -2.58749e+05 5.96624e+02 -1.42768e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57758e+04 -8.69923e+04 -2.29775e+04 2.98544e+02 2.47921e+02 Constr. rmsd 2.93745e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1727999 vol min/aver 0.298! load imb.: force 8.2% pme mesh/force 1.132 Step Time 1728000 3456.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40608e+03 2.43635e+04 1.79411e+04 1.50453e+02 3.40163e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61604e+04 -1.67890e+03 -2.59603e+05 6.14646e+02 -1.44244e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53696e+04 -8.88742e+04 -2.30890e+04 2.96370e+02 2.59974e+02 Constr. rmsd 2.84175e-06 DD step 1728999 vol min/aver 0.294 load imb.: force 9.5% pme mesh/force 1.111 Step Time 1729000 3458.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44623e+03 2.39576e+04 1.77954e+04 1.94130e+02 3.49751e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64168e+04 -1.32070e+03 -2.59618e+05 5.96492e+02 -1.44034e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58230e+04 -8.82109e+04 -2.30607e+04 2.98797e+02 1.59007e+00 Constr. rmsd 2.99242e-06 DD step 1729999 vol min/aver 0.309 load imb.: force 10.8% pme mesh/force 1.159 Step Time 1730000 3460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49047e+03 2.39037e+04 1.81176e+04 1.75492e+02 3.44502e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63446e+04 -2.46927e+03 -2.58525e+05 6.06405e+02 -1.43911e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49490e+04 -8.89618e+04 -2.31660e+04 2.94118e+02 -1.36002e+02 Constr. rmsd 3.01263e-06 DD step 1730999 vol min/aver 0.295 load imb.: force 8.8% pme mesh/force 1.133 Step Time 1731000 3462.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57339e+03 2.42046e+04 1.79311e+04 2.26088e+02 3.34527e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59210e+04 -2.20991e+03 -2.58678e+05 6.51189e+02 -1.44035e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52781e+04 -8.87574e+04 -2.31003e+04 2.95880e+02 1.64388e+02 Constr. rmsd 2.97754e-06 DD step 1731999 vol min/aver 0.314 load imb.: force 12.5% pme mesh/force 1.115 Step Time 1732000 3464.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53752e+03 2.42661e+04 1.78489e+04 2.09422e+02 3.46191e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59991e+04 -2.86936e+03 -2.58787e+05 5.83090e+02 -1.44751e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44136e+04 -9.03371e+04 -2.28919e+04 2.91253e+02 -4.48252e+02 Constr. rmsd 2.94377e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1732999 vol min/aver 0.310! load imb.: force 10.4% pme mesh/force 1.152 Step Time 1733000 3466.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54808e+03 2.44601e+04 1.79231e+04 1.69200e+02 3.38103e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61200e+04 -2.61005e+03 -2.58668e+05 6.11359e+02 -1.44065e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49604e+04 -8.91044e+04 -2.27360e+04 2.94179e+02 2.55251e+02 Constr. rmsd 2.90098e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1733999 vol min/aver 0.311! load imb.: force 9.2% pme mesh/force 1.093 Step Time 1734000 3468.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45443e+03 2.40700e+04 1.78338e+04 1.84861e+02 3.35191e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62740e+04 -1.82752e+03 -2.59548e+05 6.01492e+02 -1.44604e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47155e+04 -8.98890e+04 -2.27357e+04 2.92869e+02 2.18841e+02 Constr. rmsd 2.90849e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1734999 vol min/aver 0.290! load imb.: force 10.9% pme mesh/force 1.131 Step Time 1735000 3470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67386e+03 2.46575e+04 1.79058e+04 1.56228e+02 3.31703e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61600e+04 -2.29489e+03 -2.58407e+05 6.08136e+02 -1.43224e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55775e+04 -8.76462e+04 -2.27386e+04 2.97483e+02 -2.56044e+02 Constr. rmsd 2.96237e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1735999 vol min/aver 0.298! load imb.: force 10.5% pme mesh/force 1.169 Step Time 1736000 3472.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47867e+03 2.42064e+04 1.77705e+04 1.90776e+02 3.45335e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63248e+04 -2.48387e+03 -2.58584e+05 5.97767e+02 -1.44045e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49115e+04 -8.91336e+04 -2.27560e+04 2.93918e+02 9.24660e+01 Constr. rmsd 3.08007e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1736999 vol min/aver 0.292! load imb.: force 8.2% pme mesh/force 1.110 Step Time 1737000 3474.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64268e+03 2.39894e+04 1.78142e+04 2.23283e+02 3.39983e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62412e+04 -1.47361e+03 -2.59998e+05 6.06480e+02 -1.44555e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45359e+04 -9.00190e+04 -2.28547e+04 2.91907e+02 1.14878e+02 Constr. rmsd 2.87744e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1737999 vol min/aver 0.280! load imb.: force 10.9% pme mesh/force 1.127 Step Time 1738000 3476.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42221e+03 2.40543e+04 1.78912e+04 1.69909e+02 3.49365e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62948e+04 -2.56112e+03 -2.59282e+05 5.96707e+02 -1.44921e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43376e+04 -9.05832e+04 -2.27426e+04 2.90846e+02 -2.98550e+02 Constr. rmsd 2.84693e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1738999 vol min/aver 0.301! load imb.: force 9.5% pme mesh/force 1.122 Step Time 1739000 3478.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39736e+03 2.42597e+04 1.79066e+04 1.81919e+02 3.33839e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62142e+04 -2.28157e+03 -2.58931e+05 5.83831e+02 -1.44330e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50020e+04 -8.93283e+04 -2.26868e+04 2.94402e+02 -4.80888e+02 Constr. rmsd 2.88218e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1739999 vol min/aver 0.317! load imb.: force 9.7% pme mesh/force 1.117 Step Time 1740000 3480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38607e+03 2.38810e+04 1.77340e+04 1.59126e+02 3.32817e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61206e+04 -1.73912e+03 -2.59760e+05 6.20818e+02 -1.45269e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52304e+04 -9.00389e+04 -2.26827e+04 2.95625e+02 -4.59483e+02 Constr. rmsd 3.00962e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1740999 vol min/aver 0.293! load imb.: force 11.5% pme mesh/force 1.113 Step Time 1741000 3482.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55913e+03 2.42220e+04 1.78045e+04 1.90948e+02 3.35745e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60476e+04 -1.95802e+03 -2.59543e+05 6.48420e+02 -1.44671e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59624e+04 -8.87088e+04 -2.26744e+04 2.99543e+02 -4.97343e+02 Constr. rmsd 3.15470e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1741999 vol min/aver 0.300! load imb.: force 10.5% pme mesh/force 1.106 Step Time 1742000 3484.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58780e+03 2.48270e+04 1.77613e+04 1.99079e+02 3.45910e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59769e+04 -1.69707e+03 -2.58977e+05 6.36857e+02 -1.43227e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53216e+04 -8.79049e+04 -2.25007e+04 2.96113e+02 4.70443e+02 Constr. rmsd 3.07421e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1742999 vol min/aver 0.302! load imb.: force 12.2% pme mesh/force 1.106 Step Time 1743000 3486.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47965e+03 2.44694e+04 1.79004e+04 1.97060e+02 3.42623e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63980e+04 -2.58778e+03 -2.58499e+05 5.81911e+02 -1.43634e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56837e+04 -8.79504e+04 -2.26719e+04 2.98051e+02 -3.83115e+02 Constr. rmsd 2.94759e-06 DD step 1743999 vol min/aver 0.301 load imb.: force 9.2% pme mesh/force 1.112 Step Time 1744000 3488.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42535e+03 2.47392e+04 1.79730e+04 2.24688e+02 3.33046e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59338e+04 -2.32935e+03 -2.58247e+05 6.09565e+02 -1.43341e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48798e+04 -8.84609e+04 -2.26509e+04 2.93748e+02 -3.02712e+02 Constr. rmsd 2.86883e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1744999 vol min/aver 0.292! load imb.: force 9.2% pme mesh/force 1.126 Step Time 1745000 3490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43298e+03 2.43859e+04 1.79565e+04 1.85070e+02 3.49172e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62426e+04 -1.95249e+03 -2.59385e+05 5.84080e+02 -1.44059e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55789e+04 -8.84797e+04 -2.25641e+04 2.97490e+02 1.88598e+02 Constr. rmsd 2.92215e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1745999 vol min/aver 0.295! load imb.: force 8.9% pme mesh/force 1.115 Step Time 1746000 3492.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58718e+03 2.45315e+04 1.77383e+04 1.86753e+02 3.37371e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61054e+04 -2.01713e+03 -2.59104e+05 5.64001e+02 -1.44035e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48179e+04 -8.92168e+04 -2.24678e+04 2.93417e+02 -1.30250e+02 Constr. rmsd 2.95019e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1746999 vol min/aver 0.286! load imb.: force 15.2% pme mesh/force 1.111 Step Time 1747000 3494.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36974e+03 2.39204e+04 1.79275e+04 1.84426e+02 3.35227e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63372e+04 -2.55952e+03 -2.59050e+05 5.75289e+02 -1.44943e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45926e+04 -9.03503e+04 -2.25586e+04 2.92211e+02 -3.74268e+02 Constr. rmsd 3.03574e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1747999 vol min/aver 0.292! load imb.: force 9.4% pme mesh/force 1.245 Step Time 1748000 3496.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68476e+03 2.44212e+04 1.78491e+04 1.53161e+02 3.29555e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62188e+04 -1.84470e+03 -2.59359e+05 6.49122e+02 -1.43932e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52192e+04 -8.87130e+04 -2.24091e+04 2.95565e+02 1.01661e+02 Constr. rmsd 2.91532e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1748999 vol min/aver 0.295! load imb.: force 10.7% pme mesh/force 1.134 Step Time 1749000 3498.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37362e+03 2.43359e+04 1.77804e+04 1.81099e+02 3.45589e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65582e+04 -2.13306e+03 -2.59538e+05 6.33739e+02 -1.44352e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47967e+04 -8.95553e+04 -2.23293e+04 2.93304e+02 -3.85154e+01 Constr. rmsd 3.10227e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1749999 vol min/aver 0.310! load imb.: force 14.9% pme mesh/force 1.127 Step Time 1750000 3500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46230e+03 2.45456e+04 1.79583e+04 1.96914e+02 3.39826e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63786e+04 -1.65717e+03 -2.60085e+05 6.13394e+02 -1.44189e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50097e+04 -8.91795e+04 -2.21971e+04 2.94444e+02 5.63094e+02 Constr. rmsd 2.99597e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1750999 vol min/aver 0.293! load imb.: force 9.7% pme mesh/force 1.158 Step Time 1751000 3502.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54157e+03 2.46136e+04 1.79116e+04 2.27316e+02 3.50630e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62621e+04 -2.08942e+03 -2.59684e+05 5.92009e+02 -1.44119e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51721e+04 -8.89465e+04 -2.22047e+04 2.95313e+02 5.60490e+02 Constr. rmsd 2.85941e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1751999 vol min/aver 0.298! load imb.: force 9.2% pme mesh/force 1.079 Step Time 1752000 3504.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52404e+03 2.40826e+04 1.79281e+04 1.94361e+02 3.44723e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63854e+04 -2.07177e+03 -2.59820e+05 6.18286e+02 -1.44712e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47932e+04 -8.99186e+04 -2.22798e+04 2.93285e+02 7.76579e+01 Constr. rmsd 2.98626e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1752999 vol min/aver 0.313! load imb.: force 12.5% pme mesh/force 1.096 Step Time 1753000 3506.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52315e+03 2.46059e+04 1.77755e+04 2.18496e+02 3.44810e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62502e+04 -2.53339e+03 -2.58793e+05 6.04808e+02 -1.43900e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53900e+04 -8.85102e+04 -2.22574e+04 2.96479e+02 -2.48916e+02 Constr. rmsd 2.97386e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1753999 vol min/aver 0.310! load imb.: force 9.5% pme mesh/force 1.134 Step Time 1754000 3508.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61730e+03 2.42153e+04 1.79710e+04 1.70960e+02 3.40404e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65035e+04 -2.10612e+03 -2.59057e+05 5.79908e+02 -1.43701e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54525e+04 -8.82486e+04 -2.20743e+04 2.96814e+02 -3.15241e+02 Constr. rmsd 3.05414e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1754999 vol min/aver 0.319! load imb.: force 17.5% pme mesh/force 1.016 Step Time 1755000 3510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45991e+03 2.40479e+04 1.79594e+04 1.98534e+02 3.54321e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61313e+04 -2.11964e+03 -2.58777e+05 5.77548e+02 -1.43979e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50452e+04 -8.89337e+04 -2.21293e+04 2.94634e+02 2.31879e+02 Constr. rmsd 3.06603e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1755999 vol min/aver 0.325! load imb.: force 13.5% pme mesh/force 1.110 Step Time 1756000 3512.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50767e+03 2.44940e+04 1.78959e+04 1.71327e+02 3.43349e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61420e+04 -2.14345e+03 -2.58766e+05 5.66448e+02 -1.43698e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60265e+04 -8.76719e+04 -2.21889e+04 2.99886e+02 2.01479e+02 Constr. rmsd 3.11798e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1756999 vol min/aver 0.300! load imb.: force 9.8% pme mesh/force 1.118 Step Time 1757000 3514.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37907e+03 2.46509e+04 1.79390e+04 1.88579e+02 3.48202e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60433e+04 -1.97687e+03 -2.59314e+05 5.63650e+02 -1.44045e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47497e+04 -8.92949e+04 -2.21153e+04 2.93052e+02 2.78649e+02 Constr. rmsd 3.02063e-06 DD step 1757999 vol min/aver 0.318 load imb.: force 10.6% pme mesh/force 1.126 Step Time 1758000 3516.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42046e+03 2.40408e+04 1.78565e+04 2.13648e+02 3.43783e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60766e+04 -2.39130e+03 -2.59080e+05 6.11706e+02 -1.44814e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51343e+04 -8.96797e+04 -2.21666e+04 2.95110e+02 -4.42001e+02 Constr. rmsd 3.00298e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1758999 vol min/aver 0.305! load imb.: force 10.7% pme mesh/force 1.132 Step Time 1759000 3518.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60303e+03 2.41389e+04 1.79009e+04 1.77033e+02 3.42330e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61020e+04 -2.19599e+03 -2.59053e+05 5.98641e+02 -1.44306e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56035e+04 -8.87022e+04 -2.19523e+04 2.97622e+02 -3.08476e+02 Constr. rmsd 3.02019e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1759999 vol min/aver 0.294! load imb.: force 14.3% pme mesh/force 1.072 Step Time 1760000 3520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61001e+03 2.46237e+04 1.79314e+04 1.85459e+02 3.40668e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60555e+04 -2.49581e+03 -2.58358e+05 6.13910e+02 -1.43427e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58386e+04 -8.75883e+04 -2.20936e+04 2.98880e+02 -4.63092e+02 Constr. rmsd 3.06167e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1760999 vol min/aver 0.310! load imb.: force 10.8% pme mesh/force 1.116 Step Time 1761000 3522.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57042e+03 2.44640e+04 1.76818e+04 1.84281e+02 3.46319e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61429e+04 -2.07992e+03 -2.59183e+05 6.01868e+02 -1.44154e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48461e+04 -8.93082e+04 -2.20653e+04 2.93568e+02 -2.70941e+02 Constr. rmsd 3.00209e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1761999 vol min/aver 0.281! load imb.: force 11.5% pme mesh/force 1.110 Step Time 1762000 3524.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67079e+03 2.45945e+04 1.76199e+04 1.86846e+02 3.41038e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63391e+04 -1.79635e+03 -2.59642e+05 6.22485e+02 -1.43994e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50692e+04 -8.89250e+04 -2.18326e+04 2.94762e+02 -4.75913e+01 Constr. rmsd 3.10358e-06 DD step 1762999 vol min/aver 0.306 load imb.: force 11.8% pme mesh/force 1.091 Step Time 1763000 3526.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40741e+03 2.41679e+04 1.77774e+04 1.75674e+02 3.37956e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60880e+04 -2.00096e+03 -2.59231e+05 5.90751e+02 -1.44645e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47238e+04 -8.99215e+04 -2.18866e+04 2.92913e+02 3.81070e+02 Constr. rmsd 2.92737e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1763999 vol min/aver 0.310! load imb.: force 9.7% pme mesh/force 1.076 Step Time 1764000 3528.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50086e+03 2.41282e+04 1.78015e+04 2.00747e+02 3.43838e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64014e+04 -2.16000e+03 -2.59806e+05 5.92102e+02 -1.44903e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52208e+04 -8.96824e+04 -2.19306e+04 2.95574e+02 -1.24366e+02 Constr. rmsd 2.89353e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1764999 vol min/aver 0.306! load imb.: force 9.3% pme mesh/force 1.122 Step Time 1765000 3530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50416e+03 2.41467e+04 1.78306e+04 1.96441e+02 3.44831e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61996e+04 -1.30551e+03 -2.60370e+05 5.93660e+02 -1.44756e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51156e+04 -8.96399e+04 -2.19799e+04 2.95011e+02 -1.07581e+02 Constr. rmsd 2.97629e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1765999 vol min/aver 0.324! load imb.: force 10.1% pme mesh/force 1.121 Step Time 1766000 3532.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48786e+03 2.46623e+04 1.79305e+04 2.17233e+02 3.39141e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62362e+04 -1.61481e+03 -2.59935e+05 5.89401e+02 -1.44035e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55922e+04 -8.84428e+04 -2.17980e+04 2.97561e+02 -2.15163e+02 Constr. rmsd 3.01187e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1766999 vol min/aver 0.319! load imb.: force 10.9% pme mesh/force 1.130 Step Time 1767000 3534.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41971e+03 2.42757e+04 1.78563e+04 1.49037e+02 3.49893e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62240e+04 -3.28211e+03 -2.58149e+05 5.96942e+02 -1.44410e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52679e+04 -8.91426e+04 -2.19122e+04 2.95826e+02 -2.19948e+02 Constr. rmsd 3.05854e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1767999 vol min/aver 0.303! load imb.: force 10.2% pme mesh/force 1.105 Step Time 1768000 3536.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67727e+03 2.42427e+04 1.79503e+04 1.86691e+02 3.40924e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62905e+04 -1.91698e+03 -2.60099e+05 6.43411e+02 -1.44616e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61375e+04 -8.84786e+04 -2.16794e+04 3.00480e+02 -4.19644e+01 Constr. rmsd 2.97842e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1768999 vol min/aver 0.317! load imb.: force 8.1% pme mesh/force 1.118 Step Time 1769000 3538.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49863e+03 2.41329e+04 1.78341e+04 2.30010e+02 3.47014e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64119e+04 -2.17914e+03 -2.58928e+05 5.69018e+02 -1.43961e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49128e+04 -8.90478e+04 -2.15939e+04 2.93925e+02 -1.94625e+02 Constr. rmsd 3.00200e-06 DD step 1769999 vol min/aver 0.314 load imb.: force 9.2% pme mesh/force 1.113 Step Time 1770000 3540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33038e+03 2.43542e+04 1.78821e+04 2.12443e+02 3.49274e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62007e+04 -2.72535e+03 -2.58079e+05 6.00407e+02 -1.43732e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49754e+04 -8.87565e+04 -2.15009e+04 2.94260e+02 -1.78123e+02 Constr. rmsd 3.10143e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1770999 vol min/aver 0.302! load imb.: force 12.8% pme mesh/force 1.104 Step Time 1771000 3542.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68611e+03 2.45077e+04 1.78449e+04 2.17232e+02 3.30962e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60767e+04 -2.39561e+03 -2.58651e+05 6.10444e+02 -1.43794e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53569e+04 -8.84371e+04 -2.14325e+04 2.96302e+02 -1.18694e+02 Constr. rmsd 3.01028e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1771999 vol min/aver 0.309! load imb.: force 9.4% pme mesh/force 1.099 Step Time 1772000 3544.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45944e+03 2.41311e+04 1.78822e+04 1.68292e+02 3.55732e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64001e+04 -2.13289e+03 -2.59751e+05 5.90365e+02 -1.44695e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47674e+04 -8.99281e+04 -2.14156e+04 2.93147e+02 4.89202e+02 Constr. rmsd 2.92723e-06 DD step 1772999 vol min/aver 0.299 load imb.: force 15.7% pme mesh/force 1.098 Step Time 1773000 3546.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65404e+03 2.38407e+04 1.78654e+04 1.65826e+02 3.46224e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63445e+04 -1.88877e+03 -2.59907e+05 6.01851e+02 -1.44862e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46918e+04 -9.01698e+04 -2.13660e+04 2.92742e+02 1.86046e+01 Constr. rmsd 3.00519e-06 DD step 1773999 vol min/aver 0.305 load imb.: force 8.4% pme mesh/force 1.112 Step Time 1774000 3548.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44278e+03 2.41668e+04 1.78544e+04 1.98439e+02 3.39722e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60208e+04 -2.51148e+03 -2.59200e+05 5.82022e+02 -1.45049e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51548e+04 -8.98939e+04 -2.12157e+04 2.95220e+02 2.88470e+02 Constr. rmsd 3.03722e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1774999 vol min/aver 0.326! load imb.: force 8.0% pme mesh/force 1.097 Step Time 1775000 3550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63439e+03 2.42909e+04 1.77391e+04 1.91315e+02 3.42461e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61842e+04 -2.69605e+03 -2.58992e+05 6.27864e+02 -1.44596e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53469e+04 -8.92488e+04 -2.13112e+04 2.96248e+02 3.22286e+02 Constr. rmsd 3.02317e-06 DD step 1775999 vol min/aver 0.322 load imb.: force 9.9% pme mesh/force 1.100 Step Time 1776000 3552.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39359e+03 2.42098e+04 1.78688e+04 2.08000e+02 3.49035e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60980e+04 -2.29199e+03 -2.59621e+05 5.99119e+02 -1.45046e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49680e+04 -9.00777e+04 -2.12550e+04 2.94220e+02 3.37406e+02 Constr. rmsd 2.88812e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1776999 vol min/aver 0.308! load imb.: force 8.0% pme mesh/force 1.091 Step Time 1777000 3554.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61470e+03 2.40780e+04 1.78766e+04 1.77342e+02 3.55075e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63565e+04 -1.99494e+03 -2.59752e+05 6.26980e+02 -1.44466e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48595e+04 -8.96062e+04 -2.11997e+04 2.93639e+02 -9.04811e+01 Constr. rmsd 2.89559e-06 DD step 1777999 vol min/aver 0.319 load imb.: force 10.3% pme mesh/force 1.091 Step Time 1778000 3556.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37931e+03 2.43826e+04 1.77720e+04 2.23812e+02 3.38287e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63009e+04 -1.43605e+03 -2.60002e+05 5.87224e+02 -1.44410e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51122e+04 -8.92973e+04 -2.13192e+04 2.94992e+02 3.95266e+02 Constr. rmsd 2.90418e-06 DD step 1778999 vol min/aver 0.333 load imb.: force 10.3% pme mesh/force 1.055 Step Time 1779000 3558.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52740e+03 2.41394e+04 1.78232e+04 2.01996e+02 3.54064e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64624e+04 -2.11841e+03 -2.59613e+05 6.13511e+02 -1.44423e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50696e+04 -8.93537e+04 -2.13657e+04 2.94764e+02 1.55651e+01 Constr. rmsd 2.94771e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1779999 vol min/aver 0.339! load imb.: force 7.7% pme mesh/force 1.108 Step Time 1780000 3560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46818e+03 2.44612e+04 1.77953e+04 1.67616e+02 3.42296e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62589e+04 -2.31359e+03 -2.58881e+05 5.98860e+02 -1.44021e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48011e+04 -8.92200e+04 -2.14046e+04 2.93327e+02 6.97497e+01 Constr. rmsd 2.92718e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1780999 vol min/aver 0.316! load imb.: force 9.0% pme mesh/force 1.104 Step Time 1781000 3562.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62332e+03 2.43627e+04 1.80922e+04 1.77856e+02 3.51222e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61242e+04 -2.08870e+03 -2.59072e+05 6.23838e+02 -1.43645e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52003e+04 -8.84444e+04 -2.11852e+04 2.95464e+02 1.09011e+01 Constr. rmsd 3.05235e-06 DD step 1781999 vol min/aver 0.315 load imb.: force 7.5% pme mesh/force 1.101 Step Time 1782000 3564.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42226e+03 2.44046e+04 1.79071e+04 1.66403e+02 3.52839e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61008e+04 -1.95637e+03 -2.59471e+05 6.07872e+02 -1.44290e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55619e+04 -8.87283e+04 -2.11492e+04 2.97399e+02 4.29204e+02 Constr. rmsd 2.93053e-06 DD step 1782999 vol min/aver 0.311 load imb.: force 10.9% pme mesh/force 1.094 Step Time 1783000 3566.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61213e+03 2.42432e+04 1.80444e+04 1.63368e+02 3.64756e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62179e+04 -2.67781e+03 -2.59419e+05 6.08497e+02 -1.44560e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55545e+04 -8.90056e+04 -2.08334e+04 2.97360e+02 3.32502e+02 Constr. rmsd 2.88073e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1783999 vol min/aver 0.313! load imb.: force 12.8% pme mesh/force 1.090 Step Time 1784000 3568.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63599e+03 2.42597e+04 1.79357e+04 1.78261e+02 3.41875e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64642e+04 -2.85061e+03 -2.58693e+05 6.34950e+02 -1.44016e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57526e+04 -8.82631e+04 -2.09582e+04 2.98420e+02 -1.42881e+02 Constr. rmsd 3.00867e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1784999 vol min/aver 0.301! load imb.: force 8.2% pme mesh/force 1.090 Step Time 1785000 3570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67320e+03 2.45144e+04 1.78903e+04 1.29682e+02 3.45045e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62958e+04 -2.53458e+03 -2.58735e+05 6.11291e+02 -1.43705e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61486e+04 -8.75563e+04 -2.08211e+04 3.00540e+02 1.13304e+02 Constr. rmsd 3.03286e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1785999 vol min/aver 0.314! load imb.: force 10.9% pme mesh/force 1.074 Step Time 1786000 3572.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56280e+03 2.44708e+04 1.79746e+04 1.87612e+02 3.41731e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63288e+04 -2.55171e+03 -2.58748e+05 5.96034e+02 -1.43762e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56486e+04 -8.81130e+04 -2.07142e+04 2.97863e+02 2.79138e+02 Constr. rmsd 2.97468e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1786999 vol min/aver 0.308! load imb.: force 11.7% pme mesh/force 1.098 Step Time 1787000 3574.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43887e+03 2.46962e+04 1.78342e+04 2.00842e+02 3.38294e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63439e+04 -2.11183e+03 -2.59713e+05 6.02962e+02 -1.44325e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57756e+04 -8.85498e+04 -2.08459e+04 2.98543e+02 -1.91821e+02 Constr. rmsd 3.03508e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1787999 vol min/aver 0.299! load imb.: force 10.1% pme mesh/force 1.125 Step Time 1788000 3576.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56595e+03 2.46521e+04 1.77984e+04 1.78270e+02 3.52275e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60340e+04 -2.44917e+03 -2.58536e+05 6.20461e+02 -1.43614e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57856e+04 -8.78279e+04 -2.07664e+04 2.98597e+02 4.71461e+02 Constr. rmsd 3.17478e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1788999 vol min/aver 0.316! load imb.: force 8.7% pme mesh/force 1.173 Step Time 1789000 3578.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43572e+03 2.45108e+04 1.80050e+04 1.85602e+02 3.38160e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60649e+04 -2.25918e+03 -2.58581e+05 6.10049e+02 -1.43646e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59309e+04 -8.77155e+04 -2.08849e+04 2.99375e+02 1.01032e+02 Constr. rmsd 3.10074e-06 DD step 1789999 vol min/aver 0.316 load imb.: force 7.5% pme mesh/force 1.126 Step Time 1790000 3580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62623e+03 2.45758e+04 1.78498e+04 1.84271e+02 3.39427e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60937e+04 -2.25925e+03 -2.58576e+05 5.91458e+02 -1.43520e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60320e+04 -8.74880e+04 -2.08826e+04 2.99915e+02 -1.06266e+02 Constr. rmsd 2.98539e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1790999 vol min/aver 0.310! load imb.: force 10.1% pme mesh/force 1.146 Step Time 1791000 3582.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44241e+03 2.42206e+04 1.80022e+04 2.04276e+02 3.42481e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60429e+04 -2.14764e+03 -2.59052e+05 5.98360e+02 -1.44264e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58465e+04 -8.84173e+04 -2.10003e+04 2.98923e+02 -1.89820e+02 Constr. rmsd 3.08978e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1791999 vol min/aver 0.318! load imb.: force 15.5% pme mesh/force 1.113 Step Time 1792000 3584.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41176e+03 2.42326e+04 1.79423e+04 2.37187e+02 3.35698e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60760e+04 -2.18244e+03 -2.59037e+05 6.19057e+02 -1.44344e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58889e+04 -8.84550e+04 -2.08649e+04 2.99149e+02 -1.70748e+02 Constr. rmsd 3.07720e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1792999 vol min/aver 0.331! load imb.: force 8.8% pme mesh/force 1.147 Step Time 1793000 3586.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65260e+03 2.46929e+04 1.77925e+04 1.98908e+02 3.47722e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63158e+04 -2.10673e+03 -2.59018e+05 5.98871e+02 -1.43396e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60479e+04 -8.73486e+04 -2.06485e+04 3.00000e+02 2.49468e+02 Constr. rmsd 3.09425e-06 DD step 1793999 vol min/aver 0.320 load imb.: force 10.4% pme mesh/force 1.148 Step Time 1794000 3588.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28004e+03 2.46238e+04 1.78070e+04 2.04273e+02 3.39343e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59592e+04 -2.24431e+03 -2.58708e+05 6.31281e+02 -1.44053e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54041e+04 -8.86490e+04 -2.05905e+04 2.96555e+02 2.61187e+02 Constr. rmsd 3.01985e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1794999 vol min/aver 0.303! load imb.: force 12.7% pme mesh/force 1.123 Step Time 1795000 3590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33958e+03 2.43542e+04 1.79056e+04 1.99797e+02 3.39336e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60830e+04 -2.27480e+03 -2.58947e+05 6.11322e+02 -1.44335e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55497e+04 -8.87849e+04 -2.05151e+04 2.97334e+02 4.49588e+02 Constr. rmsd 3.18025e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1795999 vol min/aver 0.311! load imb.: force 9.3% pme mesh/force 1.112 Step Time 1796000 3592.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62395e+03 2.41393e+04 1.79230e+04 1.72313e+02 3.27278e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61055e+04 -2.50467e+03 -2.59428e+05 6.06552e+02 -1.45089e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58190e+04 -8.92705e+04 -2.02805e+04 2.98775e+02 -3.21725e+02 Constr. rmsd 3.01233e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1796999 vol min/aver 0.308! load imb.: force 11.1% pme mesh/force 1.077 Step Time 1797000 3594.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27354e+03 2.42792e+04 1.79455e+04 1.76610e+02 3.38771e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61412e+04 -2.64963e+03 -2.59340e+05 6.15005e+02 -1.45170e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48819e+04 -9.02885e+04 -2.02011e+04 2.93760e+02 1.89677e+02 Constr. rmsd 3.02291e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1797999 vol min/aver 0.312! load imb.: force 9.5% pme mesh/force 1.136 Step Time 1798000 3596.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39572e+03 2.40546e+04 1.78263e+04 1.85214e+02 3.44697e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62129e+04 -2.02570e+03 -2.60478e+05 5.95701e+02 -1.45786e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48915e+04 -9.08949e+04 -2.02370e+04 2.93811e+02 3.53306e+01 Constr. rmsd 2.92014e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1798999 vol min/aver 0.298! load imb.: force 10.5% pme mesh/force 1.106 Step Time 1799000 3598.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42148e+03 2.40191e+04 1.78382e+04 2.10454e+02 3.44366e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62174e+04 -1.59912e+03 -2.60355e+05 5.94695e+02 -1.45209e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50405e+04 -9.01686e+04 -2.02962e+04 2.94609e+02 3.18895e+02 Constr. rmsd 2.98057e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1799999 vol min/aver 0.311! load imb.: force 8.2% pme mesh/force 1.159 Step Time 1800000 3600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41885e+03 2.43481e+04 1.80271e+04 1.99971e+02 3.41021e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59134e+04 -1.86263e+03 -2.59475e+05 5.87813e+02 -1.44432e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47967e+04 -8.96353e+04 -2.02756e+04 2.93304e+02 2.72168e+02 Constr. rmsd 2.88374e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1800999 vol min/aver 0.316! load imb.: force 13.3% pme mesh/force 1.105 Step Time 1801000 3602.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33102e+03 2.40686e+04 1.79670e+04 2.01458e+02 3.54187e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60446e+04 -1.74950e+03 -2.59204e+05 5.87119e+02 -1.44212e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52955e+04 -8.89160e+04 -2.02962e+04 2.95974e+02 3.72864e+02 Constr. rmsd 3.05825e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1801999 vol min/aver 0.318! load imb.: force 9.5% pme mesh/force 1.141 Step Time 1802000 3604.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40598e+03 2.43574e+04 1.78585e+04 1.61760e+02 3.42451e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62365e+04 -1.75639e+03 -2.59793e+05 5.69228e+02 -1.44536e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58765e+04 -8.86591e+04 -2.03365e+04 2.99083e+02 1.75884e+01 Constr. rmsd 2.94895e-06 DD step 1802999 vol min/aver 0.303 load imb.: force 12.2% pme mesh/force 1.121 Step Time 1803000 3606.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45614e+03 2.43835e+04 1.78977e+04 1.84055e+02 3.36685e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61392e+04 -2.48291e+03 -2.59208e+05 6.14878e+02 -1.44648e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58330e+04 -8.88154e+04 -2.03545e+04 2.98850e+02 2.19712e+02 Constr. rmsd 3.06759e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1803999 vol min/aver 0.310! load imb.: force 10.2% pme mesh/force 1.088 Step Time 1804000 3608.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63114e+03 2.46377e+04 1.79346e+04 1.77672e+02 3.35228e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60369e+04 -2.07573e+03 -2.59102e+05 5.68961e+02 -1.43839e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52703e+04 -8.85686e+04 -2.01786e+04 2.95839e+02 2.40051e+02 Constr. rmsd 2.97293e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1804999 vol min/aver 0.316! load imb.: force 12.6% pme mesh/force 1.060 Step Time 1805000 3610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48722e+03 2.45393e+04 1.77728e+04 1.66481e+02 3.43099e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59423e+04 -1.80501e+03 -2.59508e+05 6.11583e+02 -1.44363e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54631e+04 -8.88994e+04 -2.03121e+04 2.96870e+02 1.29280e+02 Constr. rmsd 3.15283e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1805999 vol min/aver 0.313! load imb.: force 10.4% pme mesh/force 1.097 Step Time 1806000 3612.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44324e+03 2.47623e+04 1.78299e+04 1.57525e+02 3.41696e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59782e+04 -2.79801e+03 -2.58405e+05 5.90433e+02 -1.44024e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54495e+04 -8.85747e+04 -2.01510e+04 2.96797e+02 -1.92913e+02 Constr. rmsd 3.11725e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1806999 vol min/aver 0.326! load imb.: force 10.0% pme mesh/force 1.151 Step Time 1807000 3614.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37242e+03 2.46440e+04 1.77925e+04 2.19868e+02 3.39993e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58396e+04 -2.15738e+03 -2.58801e+05 5.63596e+02 -1.44126e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54340e+04 -8.86924e+04 -2.00502e+04 2.96715e+02 -1.01597e+02 Constr. rmsd 2.95647e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1807999 vol min/aver 0.320! load imb.: force 14.0% pme mesh/force 1.099 Step Time 1808000 3616.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49592e+03 2.42947e+04 1.78339e+04 1.56494e+02 3.41751e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61624e+04 -2.33082e+03 -2.59489e+05 5.94923e+02 -1.44864e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53851e+04 -8.94792e+04 -1.99226e+04 2.96453e+02 2.45294e+02 Constr. rmsd 2.97914e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1808999 vol min/aver 0.308! load imb.: force 10.6% pme mesh/force 1.104 Step Time 1809000 3618.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43239e+03 2.43938e+04 1.79057e+04 1.77733e+02 3.43274e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60818e+04 -2.69975e+03 -2.58880e+05 6.21999e+02 -1.44533e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54557e+04 -8.90778e+04 -2.01233e+04 2.96831e+02 2.31245e+01 Constr. rmsd 3.09573e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1809999 vol min/aver 0.314! load imb.: force 10.3% pme mesh/force 1.111 Step Time 1810000 3620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41686e+03 2.40803e+04 1.78137e+04 1.87793e+02 3.42544e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62025e+04 -2.45760e+03 -2.59354e+05 5.83601e+02 -1.45101e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46144e+04 -9.04867e+04 -2.00259e+04 2.92327e+02 3.78414e+01 Constr. rmsd 3.13807e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1810999 vol min/aver 0.298! load imb.: force 9.6% pme mesh/force 1.117 Step Time 1811000 3622.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44986e+03 2.39464e+04 1.78315e+04 2.10767e+02 3.45153e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60002e+04 -1.74448e+03 -2.60073e+05 5.81688e+02 -1.45346e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47799e+04 -9.05660e+04 -2.00020e+04 2.93213e+02 -2.61965e+02 Constr. rmsd 2.99184e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1811999 vol min/aver 0.307! load imb.: force 10.9% pme mesh/force 1.130 Step Time 1812000 3624.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64970e+03 2.42756e+04 1.77858e+04 1.79315e+02 3.30105e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60509e+04 -1.72923e+03 -2.59744e+05 6.47696e+02 -1.44584e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50306e+04 -8.95530e+04 -1.98117e+04 2.94555e+02 -1.30918e+02 Constr. rmsd 2.91155e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1812999 vol min/aver 0.303! load imb.: force 13.7% pme mesh/force 1.097 Step Time 1813000 3626.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45172e+03 2.43267e+04 1.77149e+04 1.87411e+02 3.40887e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59567e+04 -1.83626e+03 -2.59653e+05 5.91473e+02 -1.44852e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50543e+04 -8.97974e+04 -2.00116e+04 2.94682e+02 -3.46072e+01 Constr. rmsd 3.01027e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1813999 vol min/aver 0.305! load imb.: force 9.9% pme mesh/force 1.082 Step Time 1814000 3628.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50559e+03 2.44361e+04 1.77629e+04 1.73291e+02 3.53638e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58829e+04 -2.53815e+03 -2.58967e+05 6.39481e+02 -1.44569e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55624e+04 -8.90061e+04 -1.99191e+04 2.97402e+02 -3.08416e+02 Constr. rmsd 3.01137e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1814999 vol min/aver 0.313! load imb.: force 12.5% pme mesh/force 1.099 Step Time 1815000 3630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62104e+03 2.47781e+04 1.76234e+04 1.86214e+02 3.36756e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59304e+04 -2.84181e+03 -2.58040e+05 6.42820e+02 -1.43733e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56784e+04 -8.80544e+04 -1.96756e+04 2.98023e+02 1.47029e+01 Constr. rmsd 3.03573e-06 DD step 1815999 vol min/aver 0.301 load imb.: force 10.3% pme mesh/force 1.145 Step Time 1816000 3632.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46311e+03 2.46378e+04 1.77494e+04 1.89003e+02 3.48242e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60398e+04 -1.64955e+03 -2.59513e+05 6.18178e+02 -1.43983e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48745e+04 -8.91082e+04 -1.97343e+04 2.93720e+02 7.26631e+01 Constr. rmsd 3.02600e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1816999 vol min/aver 0.323! load imb.: force 9.0% pme mesh/force 1.131 Step Time 1817000 3634.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54212e+03 2.42991e+04 1.78742e+04 2.08403e+02 3.42166e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61761e+04 -1.45820e+03 -2.60425e+05 5.67183e+02 -1.44794e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49273e+04 -8.98668e+04 -1.96666e+04 2.94003e+02 3.48347e+02 Constr. rmsd 2.93819e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1817999 vol min/aver 0.321! load imb.: force 13.7% pme mesh/force 1.056 Step Time 1818000 3636.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55104e+03 2.41738e+04 1.78315e+04 1.90146e+02 3.29215e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60685e+04 -1.71913e+03 -2.60238e+05 6.11381e+02 -1.45239e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45351e+04 -9.07037e+04 -1.97134e+04 2.91903e+02 -6.99192e+02 Constr. rmsd 2.84517e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1818999 vol min/aver 0.314! load imb.: force 9.5% pme mesh/force 1.107 Step Time 1819000 3638.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40168e+03 2.43026e+04 1.78249e+04 1.67492e+02 3.50726e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61527e+04 -2.15134e+03 -2.59554e+05 6.07260e+02 -1.44741e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51085e+04 -8.96330e+04 -1.96908e+04 2.94972e+02 1.39000e+02 Constr. rmsd 2.84953e-06 DD step 1819999 vol min/aver 0.317 load imb.: force 9.9% pme mesh/force 1.117 Step Time 1820000 3640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49816e+03 2.40335e+04 1.80175e+04 2.11865e+02 3.42745e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61607e+04 -2.19790e+03 -2.58893e+05 6.07639e+02 -1.44134e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55606e+04 -8.85731e+04 -1.96063e+04 2.97392e+02 1.05127e+02 Constr. rmsd 3.16581e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1820999 vol min/aver 0.313! load imb.: force 12.5% pme mesh/force 1.080 Step Time 1821000 3642.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54962e+03 2.45441e+04 1.78553e+04 1.57919e+02 3.46402e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62211e+04 -2.43075e+03 -2.58840e+05 5.83431e+02 -1.43895e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52582e+04 -8.86367e+04 -1.94146e+04 2.95774e+02 3.12207e+02 Constr. rmsd 2.93531e-06 DD step 1821999 vol min/aver 0.302 load imb.: force 9.4% pme mesh/force 1.121 Step Time 1822000 3644.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48810e+03 2.43508e+04 1.81131e+04 2.00046e+02 3.50577e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61624e+04 -1.73074e+03 -2.59031e+05 5.96705e+02 -1.43345e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60789e+04 -8.72657e+04 -1.95631e+04 3.00167e+02 3.97984e+02 Constr. rmsd 2.99159e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1822999 vol min/aver 0.299! load imb.: force 15.2% pme mesh/force 1.170 Step Time 1823000 3646.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.79991e+03 2.41583e+04 1.77601e+04 1.65362e+02 3.41143e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61654e+04 -2.60016e+03 -2.58043e+05 5.96642e+02 -1.43586e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61119e+04 -8.74741e+04 -1.95986e+04 3.00343e+02 -6.22457e+02 Constr. rmsd 3.00800e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1823999 vol min/aver 0.299! load imb.: force 10.4% pme mesh/force 1.149 Step Time 1824000 3648.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66149e+03 2.42964e+04 1.77807e+04 1.61099e+02 3.43750e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61704e+04 -2.46440e+03 -2.58544e+05 5.87897e+02 -1.43913e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50040e+04 -8.89088e+04 -1.94919e+04 2.94413e+02 -1.87837e+02 Constr. rmsd 3.03030e-06 DD step 1824999 vol min/aver 0.302 load imb.: force 12.7% pme mesh/force 1.113 Step Time 1825000 3650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46409e+03 2.40235e+04 1.75964e+04 1.86444e+02 3.35179e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61968e+04 -2.38640e+03 -2.59262e+05 6.14405e+02 -1.45215e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57304e+04 -8.94845e+04 -1.94936e+04 2.98301e+02 1.63665e+02 Constr. rmsd 2.93454e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1825999 vol min/aver 0.307! load imb.: force 9.2% pme mesh/force 1.132 Step Time 1826000 3652.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45146e+03 2.44338e+04 1.78791e+04 2.20411e+02 3.48411e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61697e+04 -1.94869e+03 -2.59572e+05 6.35328e+02 -1.44247e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55402e+04 -8.87067e+04 -1.94905e+04 2.97283e+02 3.31799e+02 Constr. rmsd 2.98576e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1826999 vol min/aver 0.305! load imb.: force 8.6% pme mesh/force 1.132 Step Time 1827000 3654.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50067e+03 2.42002e+04 1.79635e+04 2.11368e+02 3.46314e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65287e+04 -2.01803e+03 -2.59494e+05 5.87927e+02 -1.44057e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54393e+04 -8.86173e+04 -1.94303e+04 2.96743e+02 -3.76480e+02 Constr. rmsd 2.97407e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1827999 vol min/aver 0.295! load imb.: force 9.9% pme mesh/force 1.104 Step Time 1828000 3656.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49670e+03 2.41205e+04 1.79207e+04 1.63613e+02 3.54612e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61991e+04 -2.16980e+03 -2.59344e+05 6.45303e+02 -1.44422e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50791e+04 -8.93433e+04 -1.94417e+04 2.94815e+02 9.25955e+01 Constr. rmsd 2.99322e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1828999 vol min/aver 0.306! load imb.: force 8.9% pme mesh/force 1.141 Step Time 1829000 3658.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59930e+03 2.43340e+04 1.78078e+04 1.97984e+02 3.40727e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62183e+04 -2.50256e+03 -2.58783e+05 6.21017e+02 -1.44100e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56809e+04 -8.84193e+04 -1.93799e+04 2.98036e+02 -2.05164e+02 Constr. rmsd 3.01608e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1829999 vol min/aver 0.307! load imb.: force 10.0% pme mesh/force 1.143 Step Time 1830000 3660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53310e+03 2.41894e+04 1.78922e+04 1.63524e+02 3.46302e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62368e+04 -2.94710e+03 -2.57692e+05 6.47784e+02 -1.43513e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56330e+04 -8.78805e+04 -1.94997e+04 2.97780e+02 2.00408e+01 Constr. rmsd 3.02118e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1830999 vol min/aver 0.312! load imb.: force 8.2% pme mesh/force 1.153 Step Time 1831000 3662.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50178e+03 2.44548e+04 1.79375e+04 2.05028e+02 3.50937e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60326e+04 -1.78809e+03 -2.59977e+05 5.97217e+02 -1.44527e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43890e+04 -9.01378e+04 -1.91689e+04 2.91121e+02 5.28176e+02 Constr. rmsd 2.85424e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1831999 vol min/aver 0.333! load imb.: force 10.0% pme mesh/force 1.155 Step Time 1832000 3664.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44245e+03 2.40865e+04 1.76914e+04 1.58394e+02 3.46527e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61975e+04 -2.46897e+03 -2.59546e+05 6.12189e+02 -1.45361e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45216e+04 -9.08393e+04 -1.91766e+04 2.91831e+02 -7.44569e+00 Constr. rmsd 2.89169e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1832999 vol min/aver 0.315! load imb.: force 13.5% pme mesh/force 1.147 Step Time 1833000 3666.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64191e+03 2.38491e+04 1.75813e+04 1.83195e+02 3.31355e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64071e+04 -2.24374e+03 -2.60250e+05 5.88771e+02 -1.45929e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43064e+04 -9.16224e+04 -1.91511e+04 2.90679e+02 -7.75288e+02 Constr. rmsd 2.90903e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1833999 vol min/aver 0.311! load imb.: force 9.2% pme mesh/force 1.147 Step Time 1834000 3668.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39018e+03 2.41198e+04 1.77123e+04 1.52952e+02 3.48398e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64399e+04 -2.41051e+03 -2.59824e+05 6.45068e+02 -1.45290e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56204e+04 -8.96698e+04 -1.91678e+04 2.97712e+02 4.43002e+02 Constr. rmsd 3.15702e-06 DD step 1834999 vol min/aver 0.297 load imb.: force 9.7% pme mesh/force 1.132 Step Time 1835000 3670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38490e+03 2.43999e+04 1.76525e+04 1.91082e+02 3.40920e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62426e+04 -2.15246e+03 -2.59715e+05 5.73848e+02 -1.45013e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42682e+04 -9.07447e+04 -1.89895e+04 2.90475e+02 5.70561e+02 Constr. rmsd 2.89766e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1835999 vol min/aver 0.308! load imb.: force 12.0% pme mesh/force 1.099 Step Time 1836000 3672.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39066e+03 2.35053e+04 1.78581e+04 2.11297e+02 3.41808e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61002e+04 -2.55784e+03 -2.59644e+05 5.90149e+02 -1.46128e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53032e+04 -9.08244e+04 -1.91102e+04 2.96015e+02 -4.90683e+02 Constr. rmsd 3.01320e-06 DD step 1836999 vol min/aver 0.316 load imb.: force 7.8% pme mesh/force 1.146 Step Time 1837000 3674.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37180e+03 2.42707e+04 1.77072e+04 1.94817e+02 3.51191e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62104e+04 -2.44750e+03 -2.59723e+05 5.81937e+02 -1.45322e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42693e+04 -9.10524e+04 -1.89688e+04 2.90480e+02 1.81239e+02 Constr. rmsd 2.90999e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1837999 vol min/aver 0.287! load imb.: force 9.6% pme mesh/force 1.117 Step Time 1838000 3676.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61944e+03 2.43064e+04 1.77418e+04 1.74669e+02 3.36724e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60338e+04 -1.77563e+03 -2.59849e+05 6.09559e+02 -1.44772e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55490e+04 -8.92227e+04 -1.89812e+04 2.97330e+02 -1.22147e+02 Constr. rmsd 2.99890e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1838999 vol min/aver 0.307! load imb.: force 9.3% pme mesh/force 1.149 Step Time 1839000 3678.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53800e+03 2.43050e+04 1.78039e+04 1.93710e+02 3.39675e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60850e+04 -1.99869e+03 -2.59905e+05 6.16044e+02 -1.44965e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47281e+04 -9.02372e+04 -1.88293e+04 2.92936e+02 8.68265e+01 Constr. rmsd 2.88458e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1839999 vol min/aver 0.317! load imb.: force 9.8% pme mesh/force 1.119 Step Time 1840000 3680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36181e+03 2.40901e+04 1.76862e+04 2.03650e+02 3.50524e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62814e+04 -2.86786e+03 -2.58916e+05 5.86953e+02 -1.45068e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59190e+04 -8.91494e+04 -1.87811e+04 2.99310e+02 2.26171e+02 Constr. rmsd 3.10474e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1840999 vol min/aver 0.327! load imb.: force 11.3% pme mesh/force 1.108 Step Time 1841000 3682.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39483e+03 2.42359e+04 1.77003e+04 1.86568e+02 3.41515e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63695e+04 -2.48798e+03 -2.59128e+05 6.07756e+02 -1.44706e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51187e+04 -8.95875e+04 -1.86421e+04 2.95027e+02 -3.51306e+02 Constr. rmsd 3.00846e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1841999 vol min/aver 0.321! load imb.: force 10.2% pme mesh/force 1.133 Step Time 1842000 3684.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51370e+03 2.41579e+04 1.78708e+04 1.60859e+02 3.30446e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59648e+04 -2.12952e+03 -2.58859e+05 6.76648e+02 -1.44339e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64912e+04 -8.78479e+04 -1.87702e+04 3.02374e+02 -1.75322e+02 Constr. rmsd 3.12628e-06 DD step 1842999 vol min/aver 0.319 load imb.: force 8.6% pme mesh/force 1.106 Step Time 1843000 3686.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47939e+03 2.42932e+04 1.80098e+04 1.83110e+02 3.52006e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60682e+04 -2.41248e+03 -2.58708e+05 6.35204e+02 -1.43932e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58807e+04 -8.80510e+04 -1.86158e+04 2.99106e+02 1.69822e+02 Constr. rmsd 3.17068e-06 DD step 1843999 vol min/aver 0.321 load imb.: force 8.6% pme mesh/force 1.109 Step Time 1844000 3688.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61330e+03 2.46419e+04 1.77871e+04 2.09739e+02 3.33590e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58590e+04 -2.16186e+03 -2.58704e+05 5.70854e+02 -1.43848e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51558e+04 -8.86927e+04 -1.85513e+04 2.95225e+02 -2.71884e+01 Constr. rmsd 2.97441e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1844999 vol min/aver 0.320! load imb.: force 11.2% pme mesh/force 1.069 Step Time 1845000 3690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50122e+03 2.45227e+04 1.78367e+04 1.98907e+02 3.42657e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59626e+04 -2.06126e+03 -2.59818e+05 5.97003e+02 -1.44833e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49248e+04 -8.99083e+04 -1.83905e+04 2.93989e+02 3.75432e+02 Constr. rmsd 2.97715e-06 DD step 1845999 vol min/aver 0.315 load imb.: force 10.4% pme mesh/force 1.100 Step Time 1846000 3692.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53382e+03 2.46792e+04 1.77650e+04 2.17363e+02 3.38255e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60712e+04 -2.29699e+03 -2.59416e+05 5.78424e+02 -1.44485e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58449e+04 -8.86405e+04 -1.84486e+04 2.98914e+02 2.18269e+02 Constr. rmsd 3.01635e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1846999 vol min/aver 0.308! load imb.: force 11.8% pme mesh/force 1.109 Step Time 1847000 3694.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35528e+03 2.42606e+04 1.78469e+04 1.84496e+02 3.52986e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62198e+04 -2.40062e+03 -2.58685e+05 6.42184e+02 -1.44046e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52310e+04 -8.88151e+04 -1.84492e+04 2.95628e+02 1.38180e+02 Constr. rmsd 2.99907e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1847999 vol min/aver 0.290! load imb.: force 10.6% pme mesh/force 1.112 Step Time 1848000 3696.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34241e+03 2.47603e+04 1.78704e+04 1.86640e+02 3.47410e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61304e+04 -2.42586e+03 -2.59121e+05 6.17993e+02 -1.44165e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53375e+04 -8.88274e+04 -1.84151e+04 2.96198e+02 5.86863e+02 Constr. rmsd 3.05124e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1848999 vol min/aver 0.299! load imb.: force 13.6% pme mesh/force 1.105 Step Time 1849000 3698.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49713e+03 2.40610e+04 1.78031e+04 1.76041e+02 3.34171e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60242e+04 -2.32026e+03 -2.59232e+05 6.14515e+02 -1.45034e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51215e+04 -8.99130e+04 -1.84421e+04 2.95042e+02 -2.64759e+02 Constr. rmsd 2.92238e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1849999 vol min/aver 0.306! load imb.: force 7.3% pme mesh/force 1.086 Step Time 1850000 3700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41403e+03 2.39989e+04 1.78285e+04 2.02939e+02 3.46677e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61173e+04 -2.46523e+03 -2.59570e+05 6.29849e+02 -1.45377e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50451e+04 -9.03317e+04 -1.84264e+04 2.94633e+02 2.51659e+01 Constr. rmsd 3.05393e-06 DD step 1850999 vol min/aver 0.308 load imb.: force 13.3% pme mesh/force 1.111 Step Time 1851000 3702.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.75525e+03 2.40148e+04 1.79385e+04 2.04228e+02 3.53326e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62820e+04 -2.39298e+03 -2.59406e+05 5.93770e+02 -1.44477e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47697e+04 -8.97073e+04 -1.83708e+04 2.93159e+02 -1.24578e+02 Constr. rmsd 3.11072e-06 DD step 1851999 vol min/aver 0.292 load imb.: force 9.2% pme mesh/force 1.147 Step Time 1852000 3704.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54669e+03 2.39771e+04 1.78528e+04 1.92700e+02 3.49237e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59998e+04 -2.90578e+03 -2.58615e+05 5.84201e+02 -1.44876e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50281e+04 -8.98474e+04 -1.83603e+04 2.94542e+02 1.49541e+02 Constr. rmsd 2.88633e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1852999 vol min/aver 0.303! load imb.: force 9.5% pme mesh/force 1.084 Step Time 1853000 3706.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27946e+03 2.42310e+04 1.78904e+04 1.38809e+02 3.37852e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56552e+04 -2.25086e+03 -2.59321e+05 6.13758e+02 -1.45385e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53390e+04 -9.00461e+04 -1.82518e+04 2.96206e+02 -2.36737e+02 Constr. rmsd 2.98113e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1853999 vol min/aver 0.308! load imb.: force 8.8% pme mesh/force 1.121 Step Time 1854000 3708.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44913e+03 2.42795e+04 1.80223e+04 1.54675e+02 3.39218e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58374e+04 -2.39006e+03 -2.58858e+05 6.64686e+02 -1.44448e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48531e+04 -8.95950e+04 -1.83326e+04 2.93605e+02 -4.23808e+01 Constr. rmsd 3.04991e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1854999 vol min/aver 0.312! load imb.: force 8.9% pme mesh/force 1.099 Step Time 1855000 3710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39087e+03 2.43980e+04 1.80470e+04 1.72050e+02 3.55468e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59127e+04 -1.98206e+03 -2.59412e+05 5.97581e+02 -1.44321e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54908e+04 -8.88305e+04 -1.83102e+04 2.97019e+02 9.14137e+01 Constr. rmsd 3.01113e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1855999 vol min/aver 0.300! load imb.: force 7.7% pme mesh/force 1.091 Step Time 1856000 3712.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54596e+03 2.44155e+04 1.79817e+04 2.11293e+02 3.40447e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59252e+04 -2.25202e+03 -2.58706e+05 5.88895e+02 -1.43885e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53803e+04 -8.85047e+04 -1.83739e+04 2.96427e+02 4.21421e+01 Constr. rmsd 3.04767e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1856999 vol min/aver 0.307! load imb.: force 8.4% pme mesh/force 1.107 Step Time 1857000 3714.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49114e+03 2.41729e+04 1.77068e+04 1.42378e+02 3.46821e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57745e+04 -2.39974e+03 -2.58434e+05 5.99559e+02 -1.44479e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58060e+04 -8.86727e+04 -1.83956e+04 2.98706e+02 -1.84882e+02 Constr. rmsd 3.05645e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1857999 vol min/aver 0.309! load imb.: force 8.4% pme mesh/force 1.103 Step Time 1858000 3716.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38530e+03 2.42662e+04 1.79370e+04 1.57231e+02 3.38730e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58417e+04 -3.00725e+03 -2.58494e+05 6.27819e+02 -1.44899e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58145e+04 -8.90843e+04 -1.83608e+04 2.98751e+02 -1.44593e+02 Constr. rmsd 3.06249e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1858999 vol min/aver 0.310! load imb.: force 8.8% pme mesh/force 1.100 Step Time 1859000 3718.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52780e+03 2.47904e+04 1.79085e+04 1.48145e+02 3.43410e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57512e+04 -2.56295e+03 -2.58303e+05 6.31182e+02 -1.43675e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53944e+04 -8.82806e+04 -1.81884e+04 2.96502e+02 7.87348e+01 Constr. rmsd 2.87001e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1859999 vol min/aver 0.319! load imb.: force 20.8% pme mesh/force 1.009 Step Time 1860000 3720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53521e+03 2.46090e+04 1.77157e+04 1.84753e+02 3.40556e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61043e+04 -2.37484e+03 -2.58602e+05 6.27101e+02 -1.43795e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46134e+04 -8.91815e+04 -1.81374e+04 2.92322e+02 5.30739e+01 Constr. rmsd 2.83450e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1860999 vol min/aver 0.297! load imb.: force 8.8% pme mesh/force 1.171 Step Time 1861000 3722.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51147e+03 2.42281e+04 1.80003e+04 1.66216e+02 3.54639e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60638e+04 -2.26041e+03 -2.58958e+05 6.02028e+02 -1.44100e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51066e+04 -8.89931e+04 -1.80243e+04 2.94962e+02 3.18918e+01 Constr. rmsd 3.09297e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1861999 vol min/aver 0.317! load imb.: force 10.4% pme mesh/force 1.093 Step Time 1862000 3724.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42627e+03 2.41868e+04 1.79842e+04 2.03283e+02 3.52827e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60880e+04 -1.93508e+03 -2.59523e+05 5.79378e+02 -1.44462e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54804e+04 -8.89819e+04 -1.79868e+04 2.96963e+02 1.44631e+02 Constr. rmsd 2.94923e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1862999 vol min/aver 0.307! load imb.: force 9.9% pme mesh/force 1.116 Step Time 1863000 3726.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64553e+03 2.46476e+04 1.78748e+04 1.98150e+02 3.40498e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59333e+04 -2.39386e+03 -2.58346e+05 6.06799e+02 -1.43429e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59390e+04 -8.74900e+04 -1.81220e+04 2.99418e+02 6.68248e+01 Constr. rmsd 3.01097e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1863999 vol min/aver 0.308! load imb.: force 10.3% pme mesh/force 1.108 Step Time 1864000 3728.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35807e+03 2.48356e+04 1.79172e+04 1.86548e+02 3.53856e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57101e+04 -2.81524e+03 -2.57934e+05 5.98423e+02 -1.43604e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59008e+04 -8.77035e+04 -1.78421e+04 2.99213e+02 1.30741e+02 Constr. rmsd 3.19662e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1864999 vol min/aver 0.317! load imb.: force 12.0% pme mesh/force 1.123 Step Time 1865000 3730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55814e+03 2.41306e+04 1.79287e+04 1.93138e+02 3.43260e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59173e+04 -2.12765e+03 -2.58832e+05 6.15127e+02 -1.44184e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51098e+04 -8.90742e+04 -1.79915e+04 2.94979e+02 4.66444e+02 Constr. rmsd 3.11359e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1865999 vol min/aver 0.309! load imb.: force 10.3% pme mesh/force 1.119 Step Time 1866000 3732.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35100e+03 2.41407e+04 1.81192e+04 2.26892e+02 3.57740e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58744e+04 -2.67795e+03 -2.58627e+05 6.00233e+02 -1.44415e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48437e+04 -8.95714e+04 -1.79549e+04 2.93555e+02 3.16633e+02 Constr. rmsd 3.05064e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1866999 vol min/aver 0.308! load imb.: force 12.2% pme mesh/force 1.156 Step Time 1867000 3734.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55344e+03 2.40616e+04 1.78148e+04 1.82342e+02 3.39504e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58717e+04 -1.98962e+03 -2.59276e+05 5.98260e+02 -1.44788e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49328e+04 -8.98551e+04 -1.80084e+04 2.94032e+02 -1.89667e+02 Constr. rmsd 2.98133e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1867999 vol min/aver 0.301! load imb.: force 9.9% pme mesh/force 1.131 Step Time 1868000 3736.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53948e+03 2.39348e+04 1.78186e+04 1.35667e+02 3.38731e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59353e+04 -2.12393e+03 -2.59587e+05 5.61636e+02 -1.45398e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53924e+04 -9.00061e+04 -1.79298e+04 2.96492e+02 3.37223e+02 Constr. rmsd 2.94188e-06 DD step 1868999 vol min/aver 0.301 load imb.: force 9.0% pme mesh/force 1.107 Step Time 1869000 3738.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59949e+03 2.41977e+04 1.78587e+04 1.96696e+02 3.47476e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58705e+04 -1.66517e+03 -2.59689e+05 6.04594e+02 -1.44552e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49276e+04 -8.96245e+04 -1.78609e+04 2.94004e+02 9.24930e+01 Constr. rmsd 2.92870e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1869999 vol min/aver 0.308! load imb.: force 10.5% pme mesh/force 1.080 Step Time 1870000 3740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52281e+03 2.45571e+04 1.78465e+04 1.91221e+02 3.41230e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59809e+04 -1.61469e+03 -2.60035e+05 6.01236e+02 -1.44538e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56527e+04 -8.88852e+04 -1.78154e+04 2.97885e+02 -7.14890e+00 Constr. rmsd 2.96431e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1870999 vol min/aver 0.321! load imb.: force 10.6% pme mesh/force 1.157 Step Time 1871000 3742.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40097e+03 2.43094e+04 1.79926e+04 2.36531e+02 3.41968e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59162e+04 -2.06453e+03 -2.59016e+05 6.25405e+02 -1.44180e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52228e+04 -8.89569e+04 -1.79371e+04 2.95584e+02 -2.81305e+02 Constr. rmsd 2.94300e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1871999 vol min/aver 0.313! load imb.: force 10.2% pme mesh/force 1.122 Step Time 1872000 3744.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45192e+03 2.43644e+04 1.76995e+04 1.88350e+02 3.40179e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60056e+04 -2.01771e+03 -2.58864e+05 5.66698e+02 -1.44203e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55185e+04 -8.86845e+04 -1.79019e+04 2.97167e+02 9.16071e+01 Constr. rmsd 3.09255e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1872999 vol min/aver 0.298! load imb.: force 10.3% pme mesh/force 1.073 Step Time 1873000 3746.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55157e+03 2.44856e+04 1.77736e+04 1.99466e+02 3.44710e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59319e+04 -1.87755e+03 -2.59080e+05 6.28990e+02 -1.43939e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56280e+04 -8.83114e+04 -1.79704e+04 2.97753e+02 4.71488e+01 Constr. rmsd 2.94928e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1873999 vol min/aver 0.312! load imb.: force 11.2% pme mesh/force 1.128 Step Time 1874000 3748.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59768e+03 2.48496e+04 1.80213e+04 1.99507e+02 3.43114e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58826e+04 -2.50590e+03 -2.57448e+05 6.07553e+02 -1.42365e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55906e+04 -8.67740e+04 -1.77948e+04 2.97553e+02 1.91307e+02 Constr. rmsd 2.89233e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1874999 vol min/aver 0.298! load imb.: force 9.2% pme mesh/force 1.162 Step Time 1875000 3750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50588e+03 2.47448e+04 1.79969e+04 1.81525e+02 3.50257e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60765e+04 -1.49658e+03 -2.59121e+05 5.92213e+02 -1.43017e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53853e+04 -8.76320e+04 -1.76876e+04 2.96454e+02 2.77250e+02 Constr. rmsd 2.82491e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1875999 vol min/aver 0.302! load imb.: force 8.8% pme mesh/force 1.073 Step Time 1876000 3752.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50840e+03 2.44298e+04 1.80023e+04 1.72268e+02 3.57432e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59692e+04 -1.69229e+03 -2.58999e+05 6.27149e+02 -1.43408e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55818e+04 -8.78261e+04 -1.76855e+04 2.97506e+02 5.02207e+02 Constr. rmsd 3.01764e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1876999 vol min/aver 0.300! load imb.: force 10.1% pme mesh/force 1.094 Step Time 1877000 3754.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45513e+03 2.46329e+04 1.77697e+04 1.67323e+02 3.40291e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60656e+04 -2.32595e+03 -2.58027e+05 5.96049e+02 -1.43263e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60356e+04 -8.72279e+04 -1.76318e+04 2.99935e+02 5.64704e+01 Constr. rmsd 2.98087e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1877999 vol min/aver 0.314! load imb.: force 10.4% pme mesh/force 1.116 Step Time 1878000 3756.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52933e+03 2.48571e+04 1.78480e+04 2.47907e+02 3.39263e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59938e+04 -3.50316e+03 -2.56802e+05 6.56076e+02 -1.42780e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50519e+04 -8.77282e+04 -1.76249e+04 2.94669e+02 -1.58079e+02 Constr. rmsd 3.08423e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1878999 vol min/aver 0.327! load imb.: force 10.2% pme mesh/force 1.102 Step Time 1879000 3758.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36588e+03 2.42612e+04 1.77962e+04 1.78759e+02 3.25715e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58350e+04 -2.26030e+03 -2.58234e+05 5.91879e+02 -1.44208e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55181e+04 -8.86902e+04 -1.75067e+04 2.97165e+02 3.09076e+02 Constr. rmsd 3.09825e-06 DD step 1879999 vol min/aver 0.316 load imb.: force 12.1% pme mesh/force 1.086 Step Time 1880000 3760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50416e+03 2.43021e+04 1.77470e+04 1.84980e+02 3.33115e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58496e+04 -2.72108e+03 -2.58190e+05 5.88286e+02 -1.44404e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48935e+04 -8.95107e+04 -1.74410e+04 2.93822e+02 -2.05806e+02 Constr. rmsd 2.95753e-06 DD step 1880999 vol min/aver 0.308 load imb.: force 7.6% pme mesh/force 1.126 Step Time 1881000 3762.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40505e+03 2.40597e+04 1.77371e+04 1.97058e+02 3.54505e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59616e+04 -2.24279e+03 -2.59418e+05 6.16759e+02 -1.45139e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53093e+04 -8.98293e+04 -1.73344e+04 2.96047e+02 8.06596e+01 Constr. rmsd 3.06195e-06 DD step 1881999 vol min/aver 0.296 load imb.: force 11.6% pme mesh/force 1.112 Step Time 1882000 3764.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65007e+03 2.41042e+04 1.77407e+04 1.63720e+02 3.41468e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59406e+04 -2.04659e+03 -2.59812e+05 5.78027e+02 -1.45266e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49198e+04 -9.03465e+04 -1.72152e+04 2.93962e+02 -1.52380e+02 Constr. rmsd 2.73513e-06 DD step 1882999 vol min/aver 0.308 load imb.: force 12.2% pme mesh/force 1.123 Step Time 1883000 3766.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35274e+03 2.41672e+04 1.75790e+04 2.12756e+02 3.33481e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60269e+04 -2.08796e+03 -2.59720e+05 5.87031e+02 -1.45548e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52252e+04 -9.03223e+04 -1.73292e+04 2.95597e+02 -1.15563e+02 Constr. rmsd 3.08180e-06 DD step 1883999 vol min/aver 0.309 load imb.: force 9.3% pme mesh/force 1.122 Step Time 1884000 3768.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42217e+03 2.42546e+04 1.77584e+04 1.68322e+02 3.48935e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61776e+04 -1.95361e+03 -2.59582e+05 6.14517e+02 -1.44650e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54968e+04 -8.91535e+04 -1.73845e+04 2.97051e+02 6.98350e+01 Constr. rmsd 2.93609e-06 DD step 1884999 vol min/aver 0.308 load imb.: force 9.3% pme mesh/force 1.104 Step Time 1885000 3770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39783e+03 2.42474e+04 1.78961e+04 1.54367e+02 3.44817e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60950e+04 -2.23510e+03 -2.58999e+05 6.46055e+02 -1.44349e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50709e+04 -8.92783e+04 -1.72799e+04 2.94771e+02 3.09234e+02 Constr. rmsd 3.07965e-06 DD step 1885999 vol min/aver 0.294 load imb.: force 8.9% pme mesh/force 1.124 Step Time 1886000 3772.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49459e+03 2.45677e+04 1.79689e+04 1.69371e+02 3.45866e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61617e+04 -2.55274e+03 -2.58654e+05 6.26691e+02 -1.43759e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52177e+04 -8.85415e+04 -1.72129e+04 2.95557e+02 -2.62608e+02 Constr. rmsd 2.97746e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1886999 vol min/aver 0.302! load imb.: force 12.2% pme mesh/force 1.110 Step Time 1887000 3774.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28967e+03 2.45608e+04 1.75974e+04 1.54994e+02 3.41315e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63050e+04 -2.57020e+03 -2.58423e+05 6.26273e+02 -1.44046e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57692e+04 -8.82766e+04 -1.73135e+04 2.98509e+02 2.85696e+02 Constr. rmsd 3.05207e-06 DD step 1887999 vol min/aver 0.309 load imb.: force 9.7% pme mesh/force 1.115 Step Time 1888000 3776.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57142e+03 2.39811e+04 1.78850e+04 1.73721e+02 3.44286e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62513e+04 -1.50539e+03 -2.59499e+05 5.97601e+02 -1.44101e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55538e+04 -8.85472e+04 -1.71943e+04 2.97356e+02 4.51500e+02 Constr. rmsd 3.13146e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1888999 vol min/aver 0.304! load imb.: force 8.1% pme mesh/force 1.098 Step Time 1889000 3778.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62129e+03 2.42498e+04 1.79117e+04 1.85565e+02 3.47173e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62289e+04 -2.46176e+03 -2.58806e+05 6.34153e+02 -1.43965e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55203e+04 -8.84449e+04 -1.70770e+04 2.97176e+02 -6.55214e+01 Constr. rmsd 3.02213e-06 DD step 1889999 vol min/aver 0.290 load imb.: force 12.4% pme mesh/force 1.135 Step Time 1890000 3780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55766e+03 2.45013e+04 1.77243e+04 1.99281e+02 3.40572e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59125e+04 -1.93232e+03 -2.59136e+05 6.28034e+02 -1.44139e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56491e+04 -8.84904e+04 -1.70198e+04 2.97866e+02 9.72304e+01 Constr. rmsd 3.01636e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1890999 vol min/aver 0.297! load imb.: force 10.4% pme mesh/force 1.134 Step Time 1891000 3782.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55711e+03 2.47586e+04 1.77851e+04 1.72834e+02 3.43414e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60864e+04 -2.59019e+03 -2.58232e+05 6.23159e+02 -1.43405e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55386e+04 -8.78664e+04 -1.71404e+04 2.97275e+02 4.59443e+02 Constr. rmsd 3.02932e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1891999 vol min/aver 0.304! load imb.: force 10.8% pme mesh/force 1.089 Step Time 1892000 3784.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46105e+03 2.44457e+04 1.78859e+04 1.69075e+02 3.48417e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61041e+04 -2.04022e+03 -2.58769e+05 5.69492e+02 -1.43689e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58617e+04 -8.78277e+04 -1.69693e+04 2.99004e+02 6.74011e+02 Constr. rmsd 3.12797e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1892999 vol min/aver 0.310! load imb.: force 9.4% pme mesh/force 1.097 Step Time 1893000 3786.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49393e+03 2.39377e+04 1.77672e+04 1.82597e+02 3.46153e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63026e+04 -2.11486e+03 -2.59729e+05 5.89262e+02 -1.45109e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51636e+04 -8.99451e+04 -1.69242e+04 2.95267e+02 -1.13866e+02 Constr. rmsd 3.04986e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1893999 vol min/aver 0.303! load imb.: force 11.2% pme mesh/force 1.100 Step Time 1894000 3788.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47276e+03 2.42380e+04 1.77588e+04 1.55578e+02 3.41336e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61758e+04 -1.88007e+03 -2.59185e+05 5.65467e+02 -1.44286e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51418e+04 -8.91439e+04 -1.67850e+04 2.95151e+02 1.19698e+02 Constr. rmsd 3.11181e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1894999 vol min/aver 0.318! load imb.: force 10.2% pme mesh/force 1.122 Step Time 1895000 3790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36761e+03 2.42071e+04 1.78534e+04 1.69769e+02 3.46060e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63903e+04 -1.96347e+03 -2.60490e+05 5.97258e+02 -1.45407e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54761e+04 -8.99313e+04 -1.66638e+04 2.96940e+02 -1.54710e+02 Constr. rmsd 2.90044e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1895999 vol min/aver 0.300! load imb.: force 13.6% pme mesh/force 1.088 Step Time 1896000 3792.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54804e+03 2.40181e+04 1.77905e+04 2.06391e+02 3.37953e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62127e+04 -2.06420e+03 -2.59459e+05 5.58517e+02 -1.44810e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60404e+04 -8.87694e+04 -1.66728e+04 2.99961e+02 2.62996e+01 Constr. rmsd 3.07447e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1896999 vol min/aver 0.308! load imb.: force 10.9% pme mesh/force 1.111 Step Time 1897000 3794.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66693e+03 2.45544e+04 1.78116e+04 1.89658e+02 3.31940e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62686e+04 -1.68781e+03 -2.59788e+05 6.16738e+02 -1.44049e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50638e+04 -8.89851e+04 -1.66252e+04 2.94733e+02 -1.76731e+02 Constr. rmsd 2.94258e-06 DD step 1897999 vol min/aver 0.299 load imb.: force 8.2% pme mesh/force 1.086 Step Time 1898000 3796.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41570e+03 2.39181e+04 1.76717e+04 1.68186e+02 3.43319e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62671e+04 -2.72852e+03 -2.59040e+05 5.65275e+02 -1.45329e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57477e+04 -8.95817e+04 -1.66663e+04 2.98394e+02 1.18908e+02 Constr. rmsd 3.06876e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1898999 vol min/aver 0.294! load imb.: force 10.8% pme mesh/force 1.092 Step Time 1899000 3798.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53264e+03 2.44239e+04 1.78500e+04 1.96728e+02 3.46475e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63300e+04 -2.40134e+03 -2.58976e+05 5.96413e+02 -1.43983e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56122e+04 -8.83708e+04 -1.66545e+04 2.97669e+02 6.61968e+00 Constr. rmsd 3.00369e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1899999 vol min/aver 0.316! load imb.: force 12.4% pme mesh/force 1.125 Step Time 1900000 3800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58938e+03 2.43134e+04 1.81094e+04 1.92428e+02 3.46076e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60424e+04 -1.98429e+03 -2.58544e+05 6.06625e+02 -1.43214e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54631e+04 -8.77506e+04 -1.65576e+04 2.96870e+02 -1.87918e+02 Constr. rmsd 2.97773e-06 DD step 1900999 vol min/aver 0.297 load imb.: force 11.7% pme mesh/force 1.091 Step Time 1901000 3802.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53959e+03 2.42879e+04 1.78461e+04 1.67013e+02 3.39412e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63712e+04 -2.80781e+03 -2.58120e+05 5.70912e+02 -1.43751e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60966e+04 -8.76547e+04 -1.65510e+04 3.00262e+02 -8.10955e+01 Constr. rmsd 2.97098e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1901999 vol min/aver 0.307! load imb.: force 8.6% pme mesh/force 1.089 Step Time 1902000 3804.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60510e+03 2.45317e+04 1.78651e+04 2.02373e+02 3.39683e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63193e+04 -2.90133e+03 -2.57894e+05 6.26862e+02 -1.43248e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58265e+04 -8.74218e+04 -1.65359e+04 2.98815e+02 1.19381e+02 Constr. rmsd 3.00191e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1902999 vol min/aver 0.303! load imb.: force 12.8% pme mesh/force 1.120 Step Time 1903000 3806.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43951e+03 2.40964e+04 1.78171e+04 1.77731e+02 3.48103e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63333e+04 -2.08676e+03 -2.59475e+05 6.16438e+02 -1.44600e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56802e+04 -8.89202e+04 -1.65361e+04 2.98033e+02 3.16400e+02 Constr. rmsd 2.97895e-06 DD step 1903999 vol min/aver 0.302 load imb.: force 8.5% pme mesh/force 1.136 Step Time 1904000 3808.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38096e+03 2.41944e+04 1.79647e+04 2.15872e+02 3.40274e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62989e+04 -2.55477e+03 -2.58386e+05 6.47296e+02 -1.43836e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59792e+04 -8.78563e+04 -1.65889e+04 2.99633e+02 2.04064e+02 Constr. rmsd 3.03431e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1904999 vol min/aver 0.306! load imb.: force 11.7% pme mesh/force 1.103 Step Time 1905000 3810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53675e+03 2.40384e+04 1.78159e+04 1.84169e+02 3.46697e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63622e+04 -1.70270e+03 -2.59958e+05 6.04272e+02 -1.44652e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50098e+04 -8.96419e+04 -1.65136e+04 2.94444e+02 1.26992e+02 Constr. rmsd 3.03564e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1905999 vol min/aver 0.298! load imb.: force 10.1% pme mesh/force 1.088 Step Time 1906000 3812.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56959e+03 2.36604e+04 1.77770e+04 1.90107e+02 3.45906e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64452e+04 -2.77814e+03 -2.58840e+05 5.99300e+02 -1.44917e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50139e+04 -8.99032e+04 -1.64492e+04 2.94466e+02 -2.80626e+02 Constr. rmsd 3.01620e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1906999 vol min/aver 0.307! load imb.: force 10.0% pme mesh/force 1.122 Step Time 1907000 3814.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67675e+03 2.44483e+04 1.79326e+04 2.03066e+02 3.52366e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62099e+04 -2.36139e+03 -2.58708e+05 6.10710e+02 -1.43464e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53902e+04 -8.80737e+04 -1.63596e+04 2.96480e+02 6.16513e+02 Constr. rmsd 3.01348e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1907999 vol min/aver 0.290! load imb.: force 9.2% pme mesh/force 1.084 Step Time 1908000 3816.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55471e+03 2.46673e+04 1.77744e+04 1.82650e+02 3.33142e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64044e+04 -2.92747e+03 -2.58178e+05 6.04035e+02 -1.43587e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55151e+04 -8.80719e+04 -1.64073e+04 2.97149e+02 -4.63661e+02 Constr. rmsd 3.03915e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1908999 vol min/aver 0.284! load imb.: force 9.4% pme mesh/force 1.149 Step Time 1909000 3818.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67657e+03 2.43628e+04 1.77941e+04 1.90036e+02 3.50305e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63008e+04 -2.33502e+03 -2.58681e+05 6.31593e+02 -1.43557e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54573e+04 -8.80994e+04 -1.65113e+04 2.96839e+02 3.52410e+02 Constr. rmsd 3.01744e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1909999 vol min/aver 0.311! load imb.: force 7.8% pme mesh/force 1.070 Step Time 1910000 3820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60354e+03 2.40487e+04 1.78560e+04 2.02816e+02 3.39395e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61645e+04 -2.37610e+03 -2.58823e+05 6.20836e+02 -1.44308e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50209e+04 -8.92875e+04 -1.66121e+04 2.94504e+02 -3.98844e+02 Constr. rmsd 2.97317e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1910999 vol min/aver 0.302! load imb.: force 9.8% pme mesh/force 1.107 Step Time 1911000 3822.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41934e+03 2.45496e+04 1.78709e+04 1.77934e+02 3.44475e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62031e+04 -2.09557e+03 -2.59183e+05 5.84023e+02 -1.44029e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52707e+04 -8.87582e+04 -1.64960e+04 2.95840e+02 -7.06051e+00 Constr. rmsd 2.96929e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1911999 vol min/aver 0.310! load imb.: force 11.5% pme mesh/force 1.093 Step Time 1912000 3824.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44628e+03 2.41717e+04 1.78785e+04 1.81536e+02 3.44789e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63252e+04 -2.17325e+03 -2.59495e+05 5.76664e+02 -1.44641e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45374e+04 -9.01035e+04 -1.62592e+04 2.91915e+02 2.09388e+02 Constr. rmsd 2.98537e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1912999 vol min/aver 0.302! load imb.: force 10.7% pme mesh/force 1.138 Step Time 1913000 3826.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52762e+03 2.44154e+04 1.77152e+04 2.04957e+02 3.49291e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61540e+04 -1.95890e+03 -2.59323e+05 5.94643e+02 -1.44177e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50969e+04 -8.90804e+04 -1.60315e+04 2.94910e+02 1.16143e+02 Constr. rmsd 2.90373e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1913999 vol min/aver 0.315! load imb.: force 7.4% pme mesh/force 1.164 Step Time 1914000 3828.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38048e+03 2.44081e+04 1.77994e+04 1.82587e+02 3.40509e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62411e+04 -2.24069e+03 -2.59487e+05 5.76356e+02 -1.44735e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53469e+04 -8.93879e+04 -1.61492e+04 2.96249e+02 2.09780e+02 Constr. rmsd 3.02372e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1914999 vol min/aver 0.292! load imb.: force 10.4% pme mesh/force 1.110 Step Time 1915000 3830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41994e+03 2.36402e+04 1.77644e+04 1.96107e+02 3.36752e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63228e+04 -2.91879e+03 -2.59134e+05 6.08043e+02 -1.45734e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48925e+04 -9.08416e+04 -1.61150e+04 2.93816e+02 -1.69844e+01 Constr. rmsd 3.03961e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1915999 vol min/aver 0.285! load imb.: force 12.6% pme mesh/force 1.126 Step Time 1916000 3832.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40747e+03 2.38207e+04 1.78184e+04 1.71584e+02 3.45587e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64095e+04 -2.52397e+03 -2.59593e+05 6.24446e+02 -1.45409e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54409e+04 -8.99681e+04 -1.60956e+04 2.96752e+02 1.57495e+02 Constr. rmsd 2.94807e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1916999 vol min/aver 0.309! load imb.: force 13.2% pme mesh/force 1.087 Step Time 1917000 3834.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53397e+03 2.41924e+04 1.77979e+04 2.02697e+02 3.32816e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60247e+04 -2.48307e+03 -2.58624e+05 6.15264e+02 -1.44412e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44917e+04 -8.99208e+04 -1.60767e+04 2.91671e+02 -3.93380e+02 Constr. rmsd 2.91850e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1917999 vol min/aver 0.304! load imb.: force 12.3% pme mesh/force 1.126 Step Time 1918000 3836.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57355e+03 2.41687e+04 1.79646e+04 1.69101e+02 3.50678e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61756e+04 -2.70364e+03 -2.58081e+05 5.99264e+02 -1.43627e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53251e+04 -8.83015e+04 -1.62059e+04 2.96132e+02 9.36385e+01 Constr. rmsd 2.89618e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1918999 vol min/aver 0.307! load imb.: force 8.6% pme mesh/force 1.112 Step Time 1919000 3838.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45464e+03 2.47674e+04 1.78903e+04 2.23480e+02 3.45824e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58129e+04 -2.36234e+03 -2.58804e+05 6.45497e+02 -1.43913e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52022e+04 -8.87112e+04 -1.61464e+04 2.95474e+02 -3.74676e+01 Constr. rmsd 2.99382e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1919999 vol min/aver 0.311! load imb.: force 9.1% pme mesh/force 1.128 Step Time 1920000 3840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47474e+03 2.42933e+04 1.78287e+04 1.64247e+02 3.50143e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60138e+04 -2.34572e+03 -2.59051e+05 5.81302e+02 -1.44539e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51256e+04 -8.94132e+04 -1.60466e+04 2.95064e+02 8.29739e+01 Constr. rmsd 2.90981e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1920999 vol min/aver 0.293! load imb.: force 15.9% pme mesh/force 1.142 Step Time 1921000 3842.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42861e+03 2.46788e+04 1.78665e+04 1.95552e+02 3.43461e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61921e+04 -2.03407e+03 -2.58768e+05 5.70317e+02 -1.43436e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56478e+04 -8.77881e+04 -1.60271e+04 2.97859e+02 3.87999e+02 Constr. rmsd 3.03952e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1921999 vol min/aver 0.282! load imb.: force 13.1% pme mesh/force 1.108 Step Time 1922000 3844.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49509e+03 2.45503e+04 1.80217e+04 1.82965e+02 3.48275e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60953e+04 -2.46988e+03 -2.58627e+05 6.26786e+02 -1.43642e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58435e+04 -8.77990e+04 -1.58650e+04 2.98906e+02 2.31547e+01 Constr. rmsd 3.04013e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1922999 vol min/aver 0.298! load imb.: force 12.7% pme mesh/force 1.103 Step Time 1923000 3846.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47216e+03 2.48469e+04 1.79483e+04 1.89833e+02 3.47231e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60923e+04 -2.45872e+03 -2.58635e+05 6.05912e+02 -1.43466e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55647e+04 -8.79017e+04 -1.58167e+04 2.97414e+02 -1.32014e+02 Constr. rmsd 3.08946e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1923999 vol min/aver 0.304! load imb.: force 10.4% pme mesh/force 1.105 Step Time 1924000 3848.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46422e+03 2.44784e+04 1.77995e+04 1.56890e+02 3.44866e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60734e+04 -2.08085e+03 -2.59488e+05 6.14995e+02 -1.44533e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55380e+04 -8.89946e+04 -1.58140e+04 2.97271e+02 1.70045e+02 Constr. rmsd 2.95533e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1924999 vol min/aver 0.311! load imb.: force 9.4% pme mesh/force 1.101 Step Time 1925000 3850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32056e+03 2.38729e+04 1.79155e+04 1.78198e+02 3.61811e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63876e+04 -1.80001e+03 -2.60244e+05 6.06809e+02 -1.45144e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52158e+04 -8.99283e+04 -1.58006e+04 2.95547e+02 5.41690e+02 Constr. rmsd 2.90934e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1925999 vol min/aver 0.320! load imb.: force 9.7% pme mesh/force 1.144 Step Time 1926000 3852.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44466e+03 2.41637e+04 1.79324e+04 1.82134e+02 3.38865e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61862e+04 -2.18933e+03 -2.59356e+05 6.40191e+02 -1.44607e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47174e+04 -8.98894e+04 -1.55948e+04 2.92879e+02 5.59765e+01 Constr. rmsd 3.05028e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1926999 vol min/aver 0.308! load imb.: force 9.6% pme mesh/force 1.100 Step Time 1927000 3854.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36938e+03 2.45759e+04 1.77497e+04 1.76966e+02 3.46998e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62381e+04 -1.76070e+03 -2.60431e+05 6.66453e+02 -1.44945e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51792e+04 -8.97657e+04 -1.55929e+04 2.95351e+02 7.98156e+02 Constr. rmsd 3.01658e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1927999 vol min/aver 0.309! load imb.: force 8.3% pme mesh/force 1.122 Step Time 1928000 3856.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42853e+03 2.44631e+04 1.76582e+04 1.77102e+02 3.51540e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63114e+04 -2.62690e+03 -2.58805e+05 6.19445e+02 -1.44259e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52511e+04 -8.90076e+04 -1.56763e+04 2.95736e+02 -2.68342e+02 Constr. rmsd 2.97833e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1928999 vol min/aver 0.308! load imb.: force 9.4% pme mesh/force 1.142 Step Time 1929000 3858.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56129e+03 2.43271e+04 1.76619e+04 1.86901e+02 3.43352e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61347e+04 -2.68690e+03 -2.58936e+05 5.99298e+02 -1.44718e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52808e+04 -8.94375e+04 -1.56387e+04 2.95894e+02 -3.13487e+00 Constr. rmsd 3.05207e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1929999 vol min/aver 0.311! load imb.: force 11.4% pme mesh/force 1.051 Step Time 1930000 3860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53105e+03 2.43280e+04 1.76956e+04 2.09299e+02 3.39886e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61350e+04 -2.27812e+03 -2.59747e+05 5.79737e+02 -1.45147e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48433e+04 -9.03041e+04 -1.55230e+04 2.93553e+02 -2.46914e+02 Constr. rmsd 3.03231e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1930999 vol min/aver 0.332! load imb.: force 10.0% pme mesh/force 1.114 Step Time 1931000 3862.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47919e+03 2.43224e+04 1.78706e+04 1.72098e+02 3.41337e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61635e+04 -2.59161e+03 -2.59109e+05 6.09463e+02 -1.44670e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56425e+04 -8.90270e+04 -1.54410e+04 2.97831e+02 -9.21746e+01 Constr. rmsd 2.97961e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1931999 vol min/aver 0.298! load imb.: force 10.3% pme mesh/force 1.067 Step Time 1932000 3864.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.81668e+03 2.43366e+04 1.80134e+04 1.93468e+02 3.44834e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60953e+04 -2.43065e+03 -2.59094e+05 6.00139e+02 -1.44021e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53222e+04 -8.86984e+04 -1.54266e+04 2.96116e+02 -3.48355e+02 Constr. rmsd 3.12630e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1932999 vol min/aver 0.305! load imb.: force 11.5% pme mesh/force 1.150 Step Time 1933000 3866.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39912e+03 2.42323e+04 1.80028e+04 1.67602e+02 3.44738e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56837e+04 -2.71407e+03 -2.58585e+05 6.05416e+02 -1.44761e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50252e+04 -8.97355e+04 -1.53980e+04 2.94527e+02 -1.62596e+02 Constr. rmsd 2.99925e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1933999 vol min/aver 0.313! load imb.: force 10.9% pme mesh/force 1.103 Step Time 1934000 3868.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36623e+03 2.40673e+04 1.79484e+04 1.56440e+02 3.46203e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64527e+04 -2.61082e+03 -2.59380e+05 6.21302e+02 -1.44916e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50367e+04 -8.98795e+04 -1.53113e+04 2.94588e+02 2.92163e+02 Constr. rmsd 3.04563e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1934999 vol min/aver 0.313! load imb.: force 8.8% pme mesh/force 1.147 Step Time 1935000 3870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50401e+03 2.41649e+04 1.80684e+04 1.75092e+02 3.44397e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61240e+04 -2.63282e+03 -2.59114e+05 6.03298e+02 -1.44663e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57888e+04 -8.88744e+04 -1.51793e+04 2.98614e+02 -3.56838e+01 Constr. rmsd 3.03952e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1935999 vol min/aver 0.312! load imb.: force 10.0% pme mesh/force 1.099 Step Time 1936000 3872.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.77452e+03 2.45351e+04 1.79092e+04 1.70824e+02 3.55966e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64124e+04 -2.07598e+03 -2.59851e+05 6.52300e+02 -1.43913e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47104e+04 -8.92029e+04 -1.51083e+04 2.92842e+02 5.87296e+02 Constr. rmsd 3.01266e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1936999 vol min/aver 0.321! load imb.: force 11.3% pme mesh/force 1.112 Step Time 1937000 3874.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45278e+03 2.41427e+04 1.76684e+04 1.77023e+02 3.47813e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63731e+04 -2.50726e+03 -2.59485e+05 6.00404e+02 -1.45099e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51351e+04 -8.99643e+04 -1.50948e+04 2.95115e+02 1.00088e+02 Constr. rmsd 3.18449e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1937999 vol min/aver 0.313! load imb.: force 11.8% pme mesh/force 1.126 Step Time 1938000 3876.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44894e+03 2.43342e+04 1.79170e+04 1.68369e+02 3.31549e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62040e+04 -2.33173e+03 -2.59921e+05 6.30049e+02 -1.45235e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.40328e+04 -9.12018e+04 -1.51015e+04 2.89215e+02 -3.27776e+02 Constr. rmsd 2.98058e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1938999 vol min/aver 0.306! load imb.: force 8.8% pme mesh/force 1.139 Step Time 1939000 3878.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47609e+03 2.40167e+04 1.77832e+04 1.88170e+02 3.50328e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64685e+04 -1.99491e+03 -2.60495e+05 6.33184e+02 -1.45421e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50590e+04 -9.03619e+04 -1.50840e+04 2.94708e+02 3.44183e+02 Constr. rmsd 2.97299e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1939999 vol min/aver 0.301! load imb.: force 9.9% pme mesh/force 1.128 Step Time 1940000 3880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40201e+03 2.45457e+04 1.78911e+04 1.92238e+02 3.57491e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65049e+04 -2.34586e+03 -2.59675e+05 6.40843e+02 -1.44269e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53529e+04 -8.89159e+04 -1.52353e+04 2.96280e+02 -7.32094e+00 Constr. rmsd 2.95684e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1940999 vol min/aver 0.300! load imb.: force 10.3% pme mesh/force 1.112 Step Time 1941000 3882.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60197e+03 2.45423e+04 1.79274e+04 1.70087e+02 3.40373e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63668e+04 -1.89504e+03 -2.59497e+05 6.08140e+02 -1.43772e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54467e+04 -8.83248e+04 -1.51224e+04 2.96783e+02 -2.21260e+02 Constr. rmsd 3.09448e-06 DD step 1941999 vol min/aver 0.291 load imb.: force 9.5% pme mesh/force 1.134 Step Time 1942000 3884.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45428e+03 2.44157e+04 1.80281e+04 2.15151e+02 3.47826e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62477e+04 -2.15740e+03 -2.59927e+05 6.66498e+02 -1.44579e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47279e+04 -8.98509e+04 -1.49103e+04 2.92935e+02 1.84009e+02 Constr. rmsd 2.94226e-06 DD step 1942999 vol min/aver 0.289 load imb.: force 10.1% pme mesh/force 1.140 Step Time 1943000 3886.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48321e+03 2.42718e+04 1.78410e+04 1.97246e+02 3.45304e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64352e+04 -3.29687e+03 -2.58885e+05 5.90257e+02 -1.44910e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54401e+04 -8.94698e+04 -1.50047e+04 2.96747e+02 -4.16656e+02 Constr. rmsd 2.99474e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1943999 vol min/aver 0.303! load imb.: force 11.3% pme mesh/force 1.103 Step Time 1944000 3888.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52231e+03 2.46071e+04 1.78978e+04 1.72298e+02 3.41421e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64073e+04 -2.49354e+03 -2.59272e+05 6.33142e+02 -1.44111e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52005e+04 -8.89109e+04 -1.48420e+04 2.95465e+02 1.84332e+02 Constr. rmsd 2.98431e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1944999 vol min/aver 0.307! load imb.: force 10.9% pme mesh/force 1.132 Step Time 1945000 3890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50275e+03 2.42219e+04 1.78317e+04 1.46616e+02 3.46055e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63936e+04 -2.54471e+03 -2.60303e+05 5.94922e+02 -1.45696e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47048e+04 -9.09911e+04 -1.47490e+04 2.92811e+02 2.02615e+01 Constr. rmsd 2.98000e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1945999 vol min/aver 0.311! load imb.: force 8.6% pme mesh/force 1.141 Step Time 1946000 3892.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57810e+03 2.41616e+04 1.77592e+04 1.72011e+02 3.45526e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65036e+04 -2.37834e+03 -2.60155e+05 5.48515e+02 -1.45355e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54576e+04 -8.98975e+04 -1.46765e+04 2.96841e+02 -3.20850e+02 Constr. rmsd 3.03664e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1946999 vol min/aver 0.313! load imb.: force 9.7% pme mesh/force 1.123 Step Time 1947000 3894.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42132e+03 2.45534e+04 1.78140e+04 1.93922e+02 3.43627e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64418e+04 -2.78469e+03 -2.59454e+05 5.78847e+02 -1.44799e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58529e+04 -8.89464e+04 -1.47520e+04 2.98957e+02 1.52269e+02 Constr. rmsd 3.09327e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1947999 vol min/aver 0.308! load imb.: force 9.2% pme mesh/force 1.090 Step Time 1948000 3896.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42568e+03 2.40549e+04 1.78192e+04 1.86773e+02 3.38834e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64507e+04 -2.46858e+03 -2.59970e+05 6.01040e+02 -1.45512e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53243e+04 -9.01875e+04 -1.47929e+04 2.96127e+02 -2.74428e+02 Constr. rmsd 3.06067e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1948999 vol min/aver 0.296! load imb.: force 9.8% pme mesh/force 1.165 Step Time 1949000 3898.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45473e+03 2.44978e+04 1.79069e+04 1.52821e+02 3.38588e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64434e+04 -2.82760e+03 -2.58940e+05 6.29537e+02 -1.44297e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52138e+04 -8.90830e+04 -1.47823e+04 2.95536e+02 -3.03676e+01 Constr. rmsd 2.95744e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1949999 vol min/aver 0.287! load imb.: force 11.1% pme mesh/force 1.107 Step Time 1950000 3900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48245e+03 2.43403e+04 1.77619e+04 1.65449e+02 3.45706e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66375e+04 -1.73263e+03 -2.60024e+05 6.09899e+02 -1.44302e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56794e+04 -8.86224e+04 -1.47405e+04 2.98028e+02 -8.03743e+00 Constr. rmsd 3.04276e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1950999 vol min/aver 0.306! load imb.: force 10.5% pme mesh/force 1.130 Step Time 1951000 3902.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56919e+03 2.46140e+04 1.80014e+04 1.76728e+02 3.46814e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66057e+04 -2.64004e+03 -2.59212e+05 6.01124e+02 -1.43816e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56996e+04 -8.81161e+04 -1.45939e+04 2.98136e+02 -2.22676e+02 Constr. rmsd 2.97817e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1951999 vol min/aver 0.304! load imb.: force 10.8% pme mesh/force 1.147 Step Time 1952000 3904.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44318e+03 2.44627e+04 1.77827e+04 1.77130e+02 3.39919e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66098e+04 -2.51989e+03 -2.59453e+05 6.28161e+02 -1.44470e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52893e+04 -8.91809e+04 -1.44681e+04 2.95940e+02 1.71808e+02 Constr. rmsd 3.02331e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1952999 vol min/aver 0.304! load imb.: force 11.0% pme mesh/force 1.142 Step Time 1953000 3906.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34892e+03 2.43942e+04 1.75427e+04 1.78070e+02 3.33973e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66404e+04 -2.19774e+03 -2.59825e+05 6.27960e+02 -1.44951e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51433e+04 -8.98075e+04 -1.46474e+04 2.95159e+02 1.39224e+02 Constr. rmsd 3.08085e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1953999 vol min/aver 0.300! load imb.: force 11.9% pme mesh/force 1.137 Step Time 1954000 3908.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29553e+03 2.47096e+04 1.77163e+04 1.95429e+02 3.34016e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64613e+04 -2.48664e+03 -2.59477e+05 6.37382e+02 -1.44608e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52499e+04 -8.93580e+04 -1.46403e+04 2.95729e+02 -1.53333e+02 Constr. rmsd 3.04522e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1954999 vol min/aver 0.319! load imb.: force 13.6% pme mesh/force 1.149 Step Time 1955000 3910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42063e+03 2.45245e+04 1.79874e+04 1.58686e+02 3.32786e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67026e+04 -2.01351e+03 -2.59708e+05 5.87355e+02 -1.44012e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50785e+04 -8.89336e+04 -1.46524e+04 2.94812e+02 9.27587e+01 Constr. rmsd 3.00384e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1955999 vol min/aver 0.300! load imb.: force 12.7% pme mesh/force 1.143 Step Time 1956000 3912.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44373e+03 2.43452e+04 1.78707e+04 1.93518e+02 3.35955e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66977e+04 -2.01619e+03 -2.59859e+05 6.22893e+02 -1.44342e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53539e+04 -8.89880e+04 -1.45418e+04 2.96286e+02 -7.16328e+01 Constr. rmsd 3.15561e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1956999 vol min/aver 0.303! load imb.: force 10.7% pme mesh/force 1.124 Step Time 1957000 3914.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30127e+03 2.41026e+04 1.77686e+04 1.64738e+02 3.52096e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.68670e+04 -1.85883e+03 -2.60655e+05 6.15109e+02 -1.45174e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49150e+04 -9.02590e+04 -1.44471e+04 2.93937e+02 -6.58209e+01 Constr. rmsd 3.01690e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1957999 vol min/aver 0.292! load imb.: force 10.7% pme mesh/force 1.108 Step Time 1958000 3916.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33841e+03 2.40857e+04 1.78892e+04 1.93927e+02 3.45489e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66744e+04 -2.32481e+03 -2.60210e+05 6.63473e+02 -1.45235e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45308e+04 -9.07044e+04 -1.44266e+04 2.91880e+02 -7.57183e+01 Constr. rmsd 3.06877e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1958999 vol min/aver 0.308! load imb.: force 10.5% pme mesh/force 1.118 Step Time 1959000 3918.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59000e+03 2.43642e+04 1.78137e+04 2.02311e+02 3.44757e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66426e+04 -2.45187e+03 -2.59390e+05 6.13578e+02 -1.44168e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49515e+04 -8.92162e+04 -1.43322e+04 2.94132e+02 2.17330e+02 Constr. rmsd 2.97724e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1959999 vol min/aver 0.306! load imb.: force 9.7% pme mesh/force 1.183 Step Time 1960000 3920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40519e+03 2.43490e+04 1.78072e+04 2.00491e+02 3.45430e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67803e+04 -2.57064e+03 -2.59366e+05 6.48265e+02 -1.44292e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50041e+04 -8.92877e+04 -1.44354e+04 2.94413e+02 -5.35046e+02 Constr. rmsd 3.14469e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1960999 vol min/aver 0.293! load imb.: force 12.8% pme mesh/force 1.145 Step Time 1961000 3922.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45909e+03 2.44019e+04 1.77395e+04 2.28764e+02 3.50921e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.68371e+04 -1.95677e+03 -2.60039e+05 6.24131e+02 -1.44196e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47689e+04 -8.94274e+04 -1.43130e+04 2.93155e+02 6.33151e+02 Constr. rmsd 2.90697e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1961999 vol min/aver 0.285! load imb.: force 9.7% pme mesh/force 1.129 Step Time 1962000 3924.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64158e+03 2.38156e+04 1.78494e+04 2.25439e+02 3.41040e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.68447e+04 -2.39706e+03 -2.59447e+05 5.74690e+02 -1.44482e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56081e+04 -8.88741e+04 -1.43278e+04 2.97647e+02 -1.41229e+02 Constr. rmsd 2.95032e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1962999 vol min/aver 0.292! load imb.: force 9.5% pme mesh/force 1.133 Step Time 1963000 3926.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32309e+03 2.41644e+04 1.78095e+04 1.89548e+02 3.49400e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66792e+04 -2.79115e+03 -2.58996e+05 6.37323e+02 -1.44490e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50544e+04 -8.94355e+04 -1.43295e+04 2.94683e+02 2.14947e+02 Constr. rmsd 2.93476e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1963999 vol min/aver 0.297! load imb.: force 8.0% pme mesh/force 1.214 Step Time 1964000 3928.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36752e+03 2.45751e+04 1.78411e+04 1.97681e+02 3.39671e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67267e+04 -2.47232e+03 -2.59785e+05 6.32344e+02 -1.44520e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54967e+04 -8.90238e+04 -1.42760e+04 2.97050e+02 -1.16625e+02 Constr. rmsd 3.00669e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1964999 vol min/aver 0.310! load imb.: force 10.6% pme mesh/force 1.209 Step Time 1965000 3930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56244e+03 2.40098e+04 1.78328e+04 1.67462e+02 3.36500e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67392e+04 -2.12501e+03 -2.59926e+05 6.72446e+02 -1.44702e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44016e+04 -9.02999e+04 -1.42423e+04 2.91189e+02 -1.60648e+02 Constr. rmsd 2.98572e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1965999 vol min/aver 0.295! load imb.: force 8.7% pme mesh/force 1.166 Step Time 1966000 3932.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46164e+03 2.42264e+04 1.78127e+04 1.93210e+02 3.41243e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67222e+04 -2.50771e+03 -2.59518e+05 6.03948e+02 -1.44594e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58343e+04 -8.87593e+04 -1.40879e+04 2.98857e+02 2.02989e+01 Constr. rmsd 3.08461e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1966999 vol min/aver 0.292! load imb.: force 9.7% pme mesh/force 1.096 Step Time 1967000 3934.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40911e+03 2.40271e+04 1.78139e+04 1.81716e+02 3.50897e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66543e+04 -2.41607e+03 -2.59728e+05 6.19145e+02 -1.44930e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56562e+04 -8.92736e+04 -1.41994e+04 2.97904e+02 2.43540e+01 Constr. rmsd 2.97472e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1967999 vol min/aver 0.313! load imb.: force 8.6% pme mesh/force 1.175 Step Time 1968000 3936.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50364e+03 2.46335e+04 1.79285e+04 1.76341e+02 3.50396e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64723e+04 -2.39885e+03 -2.59025e+05 6.11375e+02 -1.43594e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58066e+04 -8.77878e+04 -1.41841e+04 2.98709e+02 1.61874e+02 Constr. rmsd 3.08439e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1968999 vol min/aver 0.312! load imb.: force 10.6% pme mesh/force 1.115 Step Time 1969000 3938.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40668e+03 2.41669e+04 1.79178e+04 1.73804e+02 3.44478e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64151e+04 -2.00264e+03 -2.59504e+05 6.37820e+02 -1.44344e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56886e+04 -8.86553e+04 -1.41943e+04 2.98077e+02 2.69512e+02 Constr. rmsd 2.92012e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1969999 vol min/aver 0.314! load imb.: force 12.2% pme mesh/force 1.117 Step Time 1970000 3940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60378e+03 2.40410e+04 1.79246e+04 2.13270e+02 3.37013e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64981e+04 -1.89798e+03 -2.59222e+05 5.89735e+02 -1.43880e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59142e+04 -8.79654e+04 -1.42533e+04 2.99285e+02 9.59197e+01 Constr. rmsd 3.20192e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1970999 vol min/aver 0.309! load imb.: force 9.0% pme mesh/force 1.136 Step Time 1971000 3942.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62895e+03 2.43543e+04 1.78654e+04 1.89883e+02 3.42757e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67185e+04 -2.48643e+03 -2.59309e+05 6.01866e+02 -1.44009e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63691e+04 -8.76404e+04 -1.41863e+04 3.01720e+02 -3.82263e+01 Constr. rmsd 3.07384e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1971999 vol min/aver 0.289! load imb.: force 11.6% pme mesh/force 1.122 Step Time 1972000 3944.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71563e+03 2.46205e+04 1.80024e+04 1.71891e+02 3.41345e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66510e+04 -2.52820e+03 -2.58804e+05 5.99378e+02 -1.43158e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54282e+04 -8.77300e+04 -1.40634e+04 2.96684e+02 5.87294e+01 Constr. rmsd 3.01042e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1972999 vol min/aver 0.314! load imb.: force 9.5% pme mesh/force 1.104 Step Time 1973000 3946.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71404e+03 2.40541e+04 1.79930e+04 2.04859e+02 3.46913e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63766e+04 -2.62161e+03 -2.58735e+05 6.36554e+02 -1.43909e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57331e+04 -8.81756e+04 -1.41031e+04 2.98316e+02 -3.08897e+02 Constr. rmsd 3.16661e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1973999 vol min/aver 0.311! load imb.: force 12.6% pme mesh/force 1.100 Step Time 1974000 3948.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55819e+03 2.47344e+04 1.79335e+04 1.83925e+02 3.43900e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61491e+04 -1.66129e+03 -2.59587e+05 6.60725e+02 -1.43589e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53225e+04 -8.82668e+04 -1.39303e+04 2.96118e+02 5.37500e+02 Constr. rmsd 3.04087e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1974999 vol min/aver 0.302! load imb.: force 12.0% pme mesh/force 1.104 Step Time 1975000 3950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52159e+03 2.44909e+04 1.78125e+04 1.63213e+02 3.57330e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65158e+04 -2.69847e+03 -2.59422e+05 5.80966e+02 -1.44462e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55655e+04 -8.88964e+04 -1.39357e+04 2.97418e+02 2.75922e+02 Constr. rmsd 2.88332e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1975999 vol min/aver 0.299! load imb.: force 10.5% pme mesh/force 1.086 Step Time 1976000 3952.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60063e+03 2.40244e+04 1.79252e+04 1.87122e+02 3.46133e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61951e+04 -2.32440e+03 -2.59495e+05 6.04281e+02 -1.44821e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54644e+04 -8.93568e+04 -1.38291e+04 2.96877e+02 2.86785e+02 Constr. rmsd 3.04485e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1976999 vol min/aver 0.299! load imb.: force 11.4% pme mesh/force 1.120 Step Time 1977000 3954.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48805e+03 2.45258e+04 1.79846e+04 2.04291e+02 3.40902e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62221e+04 -1.09661e+03 -2.60728e+05 6.33179e+02 -1.44358e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43820e+04 -8.99758e+04 -1.36321e+04 2.91084e+02 7.62696e+02 Constr. rmsd 2.92763e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1977999 vol min/aver 0.296! load imb.: force 11.1% pme mesh/force 1.104 Step Time 1978000 3956.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60799e+03 2.42974e+04 1.78675e+04 2.22753e+02 3.53786e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64214e+04 -2.79912e+03 -2.59384e+05 5.95003e+02 -1.44633e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52008e+04 -8.94323e+04 -1.36826e+04 2.95466e+02 1.11724e+02 Constr. rmsd 3.15023e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1978999 vol min/aver 0.288! load imb.: force 14.9% pme mesh/force 1.081 Step Time 1979000 3958.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46351e+03 2.41148e+04 1.78363e+04 2.07131e+02 3.49042e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64156e+04 -1.84569e+03 -2.60432e+05 6.03483e+02 -1.45147e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47497e+04 -9.03970e+04 -1.36314e+04 2.93052e+02 3.19829e+02 Constr. rmsd 2.99083e-06 DD step 1979999 vol min/aver 0.296 load imb.: force 9.3% pme mesh/force 1.108 Step Time 1980000 3960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44465e+03 2.44050e+04 1.80020e+04 1.70289e+02 3.46544e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63932e+04 -2.53711e+03 -2.59074e+05 5.85657e+02 -1.44145e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54383e+04 -8.87066e+04 -1.35808e+04 2.96738e+02 2.02669e+01 Constr. rmsd 3.02427e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1980999 vol min/aver 0.317! load imb.: force 10.9% pme mesh/force 1.128 Step Time 1981000 3962.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60649e+03 2.45936e+04 1.79832e+04 1.64646e+02 3.47489e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62237e+04 -2.42251e+03 -2.58904e+05 6.34671e+02 -1.43645e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52011e+04 -8.84442e+04 -1.36892e+04 2.95468e+02 5.86333e+01 Constr. rmsd 3.06321e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1981999 vol min/aver 0.305! load imb.: force 12.1% pme mesh/force 1.073 Step Time 1982000 3964.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65710e+03 2.42904e+04 1.81324e+04 1.75291e+02 3.47280e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62963e+04 -2.84464e+03 -2.58751e+05 6.21941e+02 -1.43950e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53894e+04 -8.85604e+04 -1.35432e+04 2.96476e+02 -6.26821e+02 Constr. rmsd 2.98118e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1982999 vol min/aver 0.286! load imb.: force 15.5% pme mesh/force 1.031 Step Time 1983000 3966.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56777e+03 2.41400e+04 1.79878e+04 2.15075e+02 3.39320e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61025e+04 -3.21179e+03 -2.58149e+05 6.35161e+02 -1.44319e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47970e+04 -8.95225e+04 -1.35032e+04 2.93305e+02 -2.30593e+02 Constr. rmsd 2.94111e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1983999 vol min/aver 0.304! load imb.: force 11.0% pme mesh/force 1.098 Step Time 1984000 3968.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52962e+03 2.40623e+04 1.78652e+04 1.98365e+02 3.43092e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62654e+04 -2.59665e+03 -2.59393e+05 6.27127e+02 -1.45011e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54070e+04 -8.96039e+04 -1.35056e+04 2.96570e+02 3.06578e+02 Constr. rmsd 3.13226e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1984999 vol min/aver 0.304! load imb.: force 20.0% pme mesh/force 1.067 Step Time 1985000 3970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64137e+03 2.43508e+04 1.80317e+04 2.23493e+02 3.33388e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62996e+04 -2.38850e+03 -2.59062e+05 6.07530e+02 -1.43962e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54420e+04 -8.85199e+04 -1.35303e+04 2.96757e+02 -2.95498e+02 Constr. rmsd 3.08489e-06 DD step 1985999 vol min/aver 0.272 load imb.: force 10.2% pme mesh/force 1.081 Step Time 1986000 3972.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52720e+03 2.42920e+04 1.79907e+04 2.08014e+02 3.39388e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62546e+04 -2.22394e+03 -2.58651e+05 6.27369e+02 -1.43582e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62465e+04 -8.73351e+04 -1.36660e+04 3.01064e+02 -2.76608e+02 Constr. rmsd 3.22936e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1986999 vol min/aver 0.294! load imb.: force 10.2% pme mesh/force 1.104 Step Time 1987000 3974.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59067e+03 2.46297e+04 1.77908e+04 2.34461e+02 3.35381e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63295e+04 -2.45551e+03 -2.58703e+05 6.44623e+02 -1.43585e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54858e+04 -8.80993e+04 -1.35890e+04 2.96992e+02 -5.85175e+02 Constr. rmsd 2.93961e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1987999 vol min/aver 0.287! load imb.: force 12.7% pme mesh/force 1.132 Step Time 1988000 3976.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40436e+03 2.41293e+04 1.79673e+04 1.97905e+02 3.60227e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63260e+04 -2.38452e+03 -2.58918e+05 6.52826e+02 -1.44023e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52641e+04 -8.87585e+04 -1.35022e+04 2.95805e+02 5.70396e+02 Constr. rmsd 2.85263e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1988999 vol min/aver 0.280! load imb.: force 9.6% pme mesh/force 1.103 Step Time 1989000 3978.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47492e+03 2.44151e+04 1.78459e+04 1.89875e+02 3.43438e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62552e+04 -2.34099e+03 -2.58961e+05 6.46178e+02 -1.44040e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50766e+04 -8.89637e+04 -1.32542e+04 2.94802e+02 -1.52367e+02 Constr. rmsd 2.94563e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1989999 vol min/aver 0.285! load imb.: force 9.9% pme mesh/force 1.156 Step Time 1990000 3980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45893e+03 2.41290e+04 1.78769e+04 2.08006e+02 3.41169e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65644e+04 -2.05423e+03 -2.60084e+05 5.78500e+02 -1.44911e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60414e+04 -8.88695e+04 -1.34303e+04 2.99966e+02 -1.15897e+02 Constr. rmsd 3.03181e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1990999 vol min/aver 0.270! load imb.: force 9.5% pme mesh/force 1.112 Step Time 1991000 3982.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44826e+03 2.45009e+04 1.79640e+04 1.88471e+02 3.49223e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62167e+04 -1.64197e+03 -2.60086e+05 5.79115e+02 -1.44339e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53789e+04 -8.89596e+04 -1.33173e+04 2.96420e+02 5.29718e+02 Constr. rmsd 3.07221e-06 DD step 1991999 vol min/aver 0.294 load imb.: force 9.3% pme mesh/force 1.095 Step Time 1992000 3984.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43853e+03 2.43468e+04 1.77883e+04 1.73301e+02 3.41357e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62259e+04 -2.44013e+03 -2.59220e+05 6.75744e+02 -1.44598e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50851e+04 -8.95130e+04 -1.32241e+04 2.94847e+02 -9.23988e+00 Constr. rmsd 3.04198e-06 DD step 1992999 vol min/aver 0.303 load imb.: force 10.0% pme mesh/force 1.130 Step Time 1993000 3986.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42990e+03 2.40519e+04 1.79036e+04 1.76028e+02 3.39991e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63470e+04 -1.36220e+03 -2.60510e+05 6.00636e+02 -1.44963e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50392e+04 -8.99240e+04 -1.31350e+04 2.94601e+02 4.55692e+02 Constr. rmsd 3.12134e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1993999 vol min/aver 0.314! load imb.: force 20.7% pme mesh/force 1.081 Step Time 1994000 3988.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50547e+03 2.40197e+04 1.79723e+04 1.92331e+02 3.57739e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65780e+04 -2.11445e+03 -2.60084e+05 5.90116e+02 -1.44763e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56310e+04 -8.91320e+04 -1.32069e+04 2.97769e+02 1.96068e+01 Constr. rmsd 3.06762e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1994999 vol min/aver 0.327! load imb.: force 14.8% pme mesh/force 1.118 Step Time 1995000 3990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65523e+03 2.39979e+04 1.80183e+04 1.62898e+02 3.44077e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66324e+04 -2.11886e+03 -2.59985e+05 5.95834e+02 -1.44601e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54813e+04 -8.91195e+04 -1.31211e+04 2.96968e+02 -4.66333e+00 Constr. rmsd 2.98594e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1995999 vol min/aver 0.316! load imb.: force 10.0% pme mesh/force 1.088 Step Time 1996000 3992.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37124e+03 2.44272e+04 1.80154e+04 1.81709e+02 3.38881e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63740e+04 -2.49458e+03 -2.59188e+05 6.07445e+02 -1.44317e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55723e+04 -8.87445e+04 -1.30881e+04 2.97455e+02 2.66402e+02 Constr. rmsd 2.88112e-06 DD step 1996999 vol min/aver 0.300 load imb.: force 11.0% pme mesh/force 1.085 Step Time 1997000 3994.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41655e+03 2.41850e+04 1.79172e+04 1.72397e+02 3.43836e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61911e+04 -1.45857e+03 -2.60639e+05 5.83705e+02 -1.45194e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53046e+04 -8.98890e+04 -1.28360e+04 2.96022e+02 4.61500e+02 Constr. rmsd 2.91860e-06 DD step 1997999 vol min/aver 0.291 load imb.: force 10.8% pme mesh/force 1.097 Step Time 1998000 3996.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36711e+03 2.42437e+04 1.80006e+04 1.92890e+02 3.39529e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64445e+04 -2.15174e+03 -2.60057e+05 6.25760e+02 -1.44939e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50143e+04 -8.99248e+04 -1.30783e+04 2.94468e+02 -7.66400e+01 Constr. rmsd 3.06068e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1998999 vol min/aver 0.283! load imb.: force 9.7% pme mesh/force 1.127 Step Time 1999000 3998.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58146e+03 2.44250e+04 1.78815e+04 2.28597e+02 3.42587e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61879e+04 -2.22354e+03 -2.59531e+05 6.10673e+02 -1.44413e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52421e+04 -8.91710e+04 -1.30036e+04 2.95687e+02 -4.56576e+01 Constr. rmsd 3.15034e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1999999 vol min/aver 0.269! load imb.: force 10.8% pme mesh/force 1.087 Step Time 2000000 4000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37931e+03 2.45957e+04 1.77429e+04 2.03050e+02 3.44804e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62593e+04 -2.65627e+03 -2.58302e+05 5.88217e+02 -1.43742e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50559e+04 -8.86858e+04 -1.29267e+04 2.94691e+02 4.62247e+02 Constr. rmsd 2.91728e-06 DD step 2000999 vol min/aver 0.289 load imb.: force 7.8% pme mesh/force 1.117 Step Time 2001000 4002.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38102e+03 2.39402e+04 1.77838e+04 1.80755e+02 3.52697e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64951e+04 -2.43033e+03 -2.59722e+05 5.95886e+02 -1.45248e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53237e+04 -8.99246e+04 -1.30475e+04 2.96124e+02 5.12669e+01 Constr. rmsd 3.05542e-06 DD step 2001999 vol min/aver 0.312 load imb.: force 10.7% pme mesh/force 1.112 Step Time 2002000 4004.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43856e+03 2.38031e+04 1.77825e+04 2.23617e+02 3.60225e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64865e+04 -2.69464e+03 -2.59017e+05 6.31119e+02 -1.44744e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52213e+04 -8.95230e+04 -1.30022e+04 2.95576e+02 1.20243e+02 Constr. rmsd 2.98423e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2002999 vol min/aver 0.284! load imb.: force 10.2% pme mesh/force 1.112 Step Time 2003000 4006.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65935e+03 2.41728e+04 1.78940e+04 1.94660e+02 3.42187e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62368e+04 -2.17447e+03 -2.59136e+05 6.32923e+02 -1.44099e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53261e+04 -8.87725e+04 -1.30352e+04 2.96137e+02 -5.03226e+02 Constr. rmsd 2.92899e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2003999 vol min/aver 0.277! load imb.: force 10.2% pme mesh/force 1.112 Step Time 2004000 4008.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50691e+03 2.46616e+04 1.80968e+04 1.86075e+02 3.44623e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63432e+04 -1.75430e+03 -2.59571e+05 5.89495e+02 -1.43495e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50535e+04 -8.84412e+04 -1.30469e+04 2.94678e+02 1.33077e+02 Constr. rmsd 3.04584e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2004999 vol min/aver 0.272! load imb.: force 11.2% pme mesh/force 1.132 Step Time 2005000 4010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53591e+03 2.39745e+04 1.78927e+04 1.86858e+02 3.42330e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62348e+04 -2.43996e+03 -2.58731e+05 6.35599e+02 -1.44287e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52171e+04 -8.90702e+04 -1.30839e+04 2.95553e+02 1.63632e+02 Constr. rmsd 3.02072e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2005999 vol min/aver 0.256! load imb.: force 10.8% pme mesh/force 1.118 Step Time 2006000 4012.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50986e+03 2.38860e+04 1.77576e+04 2.20942e+02 3.48806e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65905e+04 -1.28750e+03 -2.60020e+05 6.27313e+02 -1.44227e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54144e+04 -8.88128e+04 -1.29669e+04 2.96610e+02 4.40199e+02 Constr. rmsd 2.98636e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2006999 vol min/aver 0.260! load imb.: force 8.8% pme mesh/force 1.141 Step Time 2007000 4014.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31571e+03 2.40287e+04 1.79755e+04 1.83843e+02 3.50952e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63324e+04 -2.58287e+03 -2.58480e+05 6.10767e+02 -1.44106e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57064e+04 -8.83999e+04 -1.30535e+04 2.98173e+02 1.66469e+01 Constr. rmsd 3.02172e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2007999 vol min/aver 0.267! load imb.: force 14.3% pme mesh/force 1.128 Step Time 2008000 4016.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33152e+03 2.39588e+04 1.78782e+04 1.98684e+02 3.56976e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66138e+04 -2.05126e+03 -2.59036e+05 6.35023e+02 -1.43902e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51773e+04 -8.87245e+04 -1.30957e+04 2.95341e+02 2.95617e+02 Constr. rmsd 3.11552e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2008999 vol min/aver 0.268! load imb.: force 9.0% pme mesh/force 1.107 Step Time 2009000 4018.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48124e+03 2.43584e+04 1.79624e+04 1.55958e+02 3.49425e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64260e+04 -2.37939e+03 -2.58838e+05 5.94549e+02 -1.43745e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50063e+04 -8.87388e+04 -1.28881e+04 2.94425e+02 -3.26333e+01 Constr. rmsd 2.88237e-06 DD step 2009999 vol min/aver 0.255 load imb.: force 10.4% pme mesh/force 1.112 Step Time 2010000 4020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58503e+03 2.44301e+04 1.78943e+04 2.38273e+02 3.42152e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64024e+04 -2.16691e+03 -2.58543e+05 6.22238e+02 -1.43116e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55751e+04 -8.75410e+04 -1.29083e+04 2.97470e+02 1.86060e+02 Constr. rmsd 3.01613e-06 DD step 2010999 vol min/aver 0.269 load imb.: force 11.9% pme mesh/force 1.093 Step Time 2011000 4022.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54093e+03 2.45624e+04 1.80164e+04 1.93605e+02 3.38224e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61972e+04 -1.82951e+03 -2.59254e+05 6.03055e+02 -1.43588e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50446e+04 -8.85435e+04 -1.27257e+04 2.94630e+02 1.23222e+02 Constr. rmsd 3.05136e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2011999 vol min/aver 0.272! load imb.: force 14.8% pme mesh/force 1.087 Step Time 2012000 4024.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55315e+03 2.44861e+04 1.80884e+04 1.95982e+02 3.44061e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61599e+04 -2.58972e+03 -2.58570e+05 5.92720e+02 -1.43642e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55412e+04 -8.81011e+04 -1.26598e+04 2.97288e+02 -1.66243e+02 Constr. rmsd 3.10990e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2012999 vol min/aver 0.243! load imb.: force 11.2% pme mesh/force 1.082 Step Time 2013000 4026.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30749e+03 2.41689e+04 1.78702e+04 1.46935e+02 3.57174e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63762e+04 -1.36114e+03 -2.60472e+05 5.94330e+02 -1.44797e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54727e+04 -8.93247e+04 -1.26361e+04 2.96922e+02 6.05512e+02 Constr. rmsd 3.03973e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2013999 vol min/aver 0.259! load imb.: force 8.4% pme mesh/force 1.100 Step Time 2014000 4028.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54341e+03 2.41583e+04 1.80025e+04 1.95726e+02 3.41472e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63587e+04 -2.32439e+03 -2.58828e+05 6.12461e+02 -1.43866e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51251e+04 -8.87410e+04 -1.26285e+04 2.95061e+02 -2.98180e+02 Constr. rmsd 3.01929e-06 DD step 2014999 vol min/aver 0.246 load imb.: force 11.9% pme mesh/force 1.116 Step Time 2015000 4030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50481e+03 2.43684e+04 1.78979e+04 1.69501e+02 3.49490e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63931e+04 -2.40807e+03 -2.59610e+05 6.17547e+02 -1.44571e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44770e+04 -9.00944e+04 -1.25728e+04 2.91592e+02 -1.36396e+02 Constr. rmsd 2.87802e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2015999 vol min/aver 0.248! load imb.: force 12.6% pme mesh/force 1.099 Step Time 2016000 4032.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43219e+03 2.43291e+04 1.78893e+04 1.87786e+02 3.48772e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62046e+04 -2.04170e+03 -2.58953e+05 6.93607e+02 -1.43770e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55878e+04 -8.81825e+04 -1.24512e+04 2.97538e+02 -1.01048e+02 Constr. rmsd 2.96526e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2016999 vol min/aver 0.249! load imb.: force 12.7% pme mesh/force 1.107 Step Time 2017000 4034.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61920e+03 2.46090e+04 1.79543e+04 1.63307e+02 3.35432e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64933e+04 -1.49288e+03 -2.60188e+05 6.06670e+02 -1.43880e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57243e+04 -8.81560e+04 -1.24715e+04 2.98269e+02 6.71471e+01 Constr. rmsd 2.90937e-06 DD step 2017999 vol min/aver 0.250 load imb.: force 10.2% pme mesh/force 1.096 Step Time 2018000 4036.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49797e+03 2.45575e+04 1.78656e+04 1.75308e+02 3.36886e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63634e+04 -2.22092e+03 -2.59170e+05 5.75820e+02 -1.43986e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57502e+04 -8.82360e+04 -1.24692e+04 2.98407e+02 -2.83775e+02 Constr. rmsd 3.00139e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2018999 vol min/aver 0.244! load imb.: force 9.5% pme mesh/force 1.090 Step Time 2019000 4038.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65082e+03 2.40556e+04 1.79314e+04 1.97026e+02 3.44040e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65927e+04 -2.52006e+03 -2.58190e+05 6.28351e+02 -1.43214e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55964e+04 -8.76177e+04 -1.24387e+04 2.97584e+02 -1.42947e+02 Constr. rmsd 2.97665e-06 DD step 2019999 vol min/aver 0.252 load imb.: force 11.5% pme mesh/force 1.118 Step Time 2020000 4040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47491e+03 2.48393e+04 1.79044e+04 1.92100e+02 3.47199e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64799e+04 -2.25536e+03 -2.59700e+05 6.04449e+02 -1.43988e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58132e+04 -8.81747e+04 -1.21320e+04 2.98744e+02 1.82367e+02 Constr. rmsd 2.99707e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2020999 vol min/aver 0.246! load imb.: force 8.4% pme mesh/force 1.114 Step Time 2021000 4042.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38751e+03 2.49931e+04 1.81252e+04 1.84429e+02 3.45245e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65271e+04 -1.88371e+03 -2.59047e+05 6.05164e+02 -1.42655e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59827e+04 -8.66726e+04 -1.20938e+04 2.99652e+02 -1.22099e+02 Constr. rmsd 3.07657e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2021999 vol min/aver 0.231! load imb.: force 10.3% pme mesh/force 1.094 Step Time 2022000 4044.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50256e+03 2.44772e+04 1.78866e+04 1.78787e+02 3.45717e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65880e+04 -2.14361e+03 -2.59424e+05 6.28390e+02 -1.43849e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55291e+04 -8.83202e+04 -1.21966e+04 2.97224e+02 1.11619e+01 Constr. rmsd 3.15147e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2022999 vol min/aver 0.257! load imb.: force 11.5% pme mesh/force 1.115 Step Time 2023000 4046.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42061e+03 2.40412e+04 1.79047e+04 2.13890e+02 3.55663e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65628e+04 -2.07038e+03 -2.59506e+05 6.02248e+02 -1.44275e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53408e+04 -8.89338e+04 -1.21108e+04 2.96216e+02 3.36490e+02 Constr. rmsd 3.02158e-06 DD step 2023999 vol min/aver 0.230 load imb.: force 11.6% pme mesh/force 1.079 Step Time 2024000 4048.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39562e+03 2.46809e+04 1.79839e+04 2.10758e+02 3.31535e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63766e+04 -2.12533e+03 -2.58731e+05 6.36663e+02 -1.43257e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56527e+04 -8.76040e+04 -1.21560e+04 2.97885e+02 -2.57982e+02 Constr. rmsd 3.08969e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2024999 vol min/aver 0.254! load imb.: force 10.2% pme mesh/force 1.093 Step Time 2025000 4050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36733e+03 2.40477e+04 1.79654e+04 1.85486e+02 3.49968e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64444e+04 -2.44330e+03 -2.59029e+05 6.30928e+02 -1.44331e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46896e+04 -8.96415e+04 -1.22897e+04 2.92730e+02 -2.34857e+02 Constr. rmsd 2.96490e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2025999 vol min/aver 0.252! load imb.: force 13.1% pme mesh/force 1.111 Step Time 2026000 4052.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39877e+03 2.45846e+04 1.77905e+04 1.74804e+02 3.50152e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63982e+04 -2.48169e+03 -2.59313e+05 6.10374e+02 -1.44336e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50624e+04 -8.92733e+04 -1.22471e+04 2.94725e+02 -1.03708e+02 Constr. rmsd 2.92822e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2026999 vol min/aver 0.239! load imb.: force 9.7% pme mesh/force 1.080 Step Time 2027000 4054.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57741e+03 2.44427e+04 1.78436e+04 1.84331e+02 3.41983e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65684e+04 -2.17481e+03 -2.59351e+05 5.69953e+02 -1.43919e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55670e+04 -8.83524e+04 -1.20802e+04 2.97427e+02 4.41558e+02 Constr. rmsd 3.03963e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2027999 vol min/aver 0.254! load imb.: force 13.4% pme mesh/force 1.098 Step Time 2028000 4056.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56550e+03 2.42945e+04 1.78929e+04 1.46626e+02 3.42931e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62997e+04 -2.61858e+03 -2.58732e+05 5.86510e+02 -1.44135e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53309e+04 -8.88046e+04 -1.20917e+04 2.96163e+02 -5.01734e+02 Constr. rmsd 3.00074e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2028999 vol min/aver 0.280! load imb.: force 7.6% pme mesh/force 1.108 Step Time 2029000 4058.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53752e+03 2.46499e+04 1.78245e+04 1.49564e+02 3.49123e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64457e+04 -2.68177e+03 -2.58350e+05 6.11520e+02 -1.43322e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57259e+04 -8.75962e+04 -1.19150e+04 2.98277e+02 -2.38009e+02 Constr. rmsd 2.87992e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2029999 vol min/aver 0.293! load imb.: force 9.4% pme mesh/force 1.082 Step Time 2030000 4060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31512e+03 2.44340e+04 1.79953e+04 1.97537e+02 3.52821e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63921e+04 -2.53531e+03 -2.58816e+05 5.88008e+02 -1.43901e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55338e+04 -8.83670e+04 -1.18300e+04 2.97249e+02 -1.11307e+02 Constr. rmsd 3.03652e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2030999 vol min/aver 0.263! load imb.: force 9.1% pme mesh/force 1.110 Step Time 2031000 4062.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29714e+03 2.45053e+04 1.80787e+04 1.86316e+02 3.48429e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63481e+04 -2.52320e+03 -2.59123e+05 6.29002e+02 -1.44117e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50222e+04 -8.90948e+04 -1.18532e+04 2.94511e+02 -4.52432e+02 Constr. rmsd 2.95875e-06 DD step 2031999 vol min/aver 0.274 load imb.: force 9.0% pme mesh/force 1.082 Step Time 2032000 4064.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34772e+03 2.47343e+04 1.80869e+04 1.74598e+02 3.50757e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62940e+04 -2.56193e+03 -2.58927e+05 6.04380e+02 -1.43740e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56387e+04 -8.81010e+04 -1.18257e+04 2.97810e+02 3.47610e+02 Constr. rmsd 2.95123e-06 DD step 2032999 vol min/aver 0.298 load imb.: force 14.2% pme mesh/force 1.067 Step Time 2033000 4066.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38323e+03 2.47411e+04 1.79166e+04 2.03153e+02 3.49725e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62249e+04 -2.49339e+03 -2.58295e+05 6.15836e+02 -1.43206e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46834e+04 -8.85225e+04 -1.18943e+04 2.92697e+02 5.01767e+02 Constr. rmsd 2.84783e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2033999 vol min/aver 0.302! load imb.: force 10.9% pme mesh/force 1.125 Step Time 2034000 4068.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46038e+03 2.43311e+04 1.78904e+04 1.82967e+02 3.47704e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65038e+04 -2.91950e+03 -2.58736e+05 6.05054e+02 -1.44205e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56320e+04 -8.85730e+04 -1.19068e+04 2.97775e+02 -2.01139e+02 Constr. rmsd 2.89474e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2034999 vol min/aver 0.304! load imb.: force 11.9% pme mesh/force 1.069 Step Time 2035000 4070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40864e+03 2.43485e+04 1.77667e+04 2.36800e+02 3.45559e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64039e+04 -1.81607e+03 -2.59857e+05 5.76582e+02 -1.44476e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56697e+04 -8.88065e+04 -1.17729e+04 2.97976e+02 -5.02288e+01 Constr. rmsd 3.02989e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2035999 vol min/aver 0.302! load imb.: force 10.1% pme mesh/force 1.068 Step Time 2036000 4072.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49340e+03 2.45004e+04 1.78607e+04 1.99696e+02 3.54424e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67063e+04 -1.89817e+03 -2.60127e+05 6.61600e+02 -1.44059e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55451e+04 -8.85143e+04 -1.16428e+04 2.97309e+02 2.13170e+02 Constr. rmsd 3.08375e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2036999 vol min/aver 0.312! load imb.: force 10.2% pme mesh/force 1.111 Step Time 2037000 4074.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45066e+03 2.44289e+04 1.77966e+04 1.60339e+02 3.48902e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66171e+04 -2.61396e+03 -2.59108e+05 6.19787e+02 -1.44160e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47564e+04 -8.94034e+04 -1.15851e+04 2.93088e+02 -4.63973e+02 Constr. rmsd 2.84447e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2037999 vol min/aver 0.307! load imb.: force 11.8% pme mesh/force 1.083 Step Time 2038000 4076.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37425e+03 2.39456e+04 1.78146e+04 1.72944e+02 3.53493e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.70445e+04 -2.72348e+03 -2.59214e+05 6.23915e+02 -1.44427e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54098e+04 -8.90172e+04 -1.16956e+04 2.96585e+02 1.16775e+02 Constr. rmsd 3.14072e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2038999 vol min/aver 0.299! load imb.: force 12.4% pme mesh/force 1.114 Step Time 2039000 4078.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49608e+03 2.38768e+04 1.78278e+04 1.71870e+02 3.42056e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65725e+04 -2.07958e+03 -2.59784e+05 6.21501e+02 -1.44876e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43808e+04 -9.04956e+04 -1.17532e+04 2.91077e+02 5.17492e+00 Constr. rmsd 2.86973e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2039999 vol min/aver 0.295! load imb.: force 9.9% pme mesh/force 1.169 Step Time 2040000 4080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53385e+03 2.40541e+04 1.76620e+04 1.60930e+02 3.37340e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67279e+04 -2.27869e+03 -2.59641e+05 6.04837e+02 -1.44803e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49017e+04 -8.99012e+04 -1.16172e+04 2.93866e+02 -2.98093e+02 Constr. rmsd 2.88654e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2040999 vol min/aver 0.291! load imb.: force 9.6% pme mesh/force 1.131 Step Time 2041000 4082.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50111e+03 2.45772e+04 1.79720e+04 1.66575e+02 3.42890e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66090e+04 -1.96561e+03 -2.59554e+05 6.31666e+02 -1.43633e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48877e+04 -8.87453e+04 -1.16284e+04 2.93791e+02 -5.84761e+01 Constr. rmsd 2.95503e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2041999 vol min/aver 0.295! load imb.: force 12.0% pme mesh/force 1.190 Step Time 2042000 4084.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44713e+03 2.40898e+04 1.78974e+04 1.78762e+02 3.47324e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64738e+04 -1.91802e+03 -2.59751e+05 5.72586e+02 -1.44536e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54412e+04 -8.90946e+04 -1.15809e+04 2.96753e+02 1.80120e+02 Constr. rmsd 3.00745e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2042999 vol min/aver 0.259! load imb.: force 11.7% pme mesh/force 1.136 Step Time 2043000 4086.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30958e+03 2.44828e+04 1.78740e+04 1.89427e+02 3.33029e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62621e+04 -2.15173e+03 -2.59436e+05 5.96759e+02 -1.44542e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52963e+04 -8.92461e+04 -1.15795e+04 2.95978e+02 -6.44886e+02 Constr. rmsd 2.91431e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2043999 vol min/aver 0.266! load imb.: force 10.2% pme mesh/force 1.134 Step Time 2044000 4088.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55019e+03 2.40798e+04 1.79636e+04 1.92742e+02 3.42296e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64172e+04 -2.46406e+03 -2.58403e+05 6.22575e+02 -1.43618e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56154e+04 -8.80030e+04 -1.13985e+04 2.97685e+02 -4.50073e+02 Constr. rmsd 3.17121e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2044999 vol min/aver 0.270! load imb.: force 10.7% pme mesh/force 1.079 Step Time 2045000 4090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46963e+03 2.40421e+04 1.79468e+04 1.89812e+02 3.49191e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65208e+04 -2.50427e+03 -2.58645e+05 6.35782e+02 -1.43852e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55031e+04 -8.83492e+04 -1.13145e+04 2.97084e+02 -3.55686e+02 Constr. rmsd 2.96898e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2045999 vol min/aver 0.276! load imb.: force 9.5% pme mesh/force 1.118 Step Time 2046000 4092.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.15298e+03 2.45846e+04 1.78513e+04 2.25028e+02 3.54438e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65602e+04 -2.22041e+03 -2.58908e+05 6.27143e+02 -1.43583e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46114e+04 -8.89713e+04 -1.12384e+04 2.92312e+02 7.79829e+02 Constr. rmsd 3.05050e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2046999 vol min/aver 0.293! load imb.: force 10.3% pme mesh/force 1.214 Step Time 2047000 4094.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34096e+03 2.44127e+04 1.80435e+04 2.07376e+02 3.59208e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66143e+04 -2.84147e+03 -2.59214e+05 5.99455e+02 -1.44245e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54396e+04 -8.88058e+04 -1.12326e+04 2.96745e+02 -5.19413e+00 Constr. rmsd 3.07706e-06 DD step 2047999 vol min/aver 0.282 load imb.: force 9.8% pme mesh/force 1.143 Step Time 2048000 4096.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51482e+03 2.43883e+04 1.78362e+04 1.80262e+02 3.28399e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61086e+04 -2.37800e+03 -2.59804e+05 6.31752e+02 -1.45238e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49922e+04 -9.02460e+04 -1.11546e+04 2.94350e+02 -4.76047e+02 Constr. rmsd 2.93151e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2048999 vol min/aver 0.296! load imb.: force 9.4% pme mesh/force 1.210 Step Time 2049000 4098.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43500e+03 2.39826e+04 1.79228e+04 1.81243e+02 3.51534e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66729e+04 -2.23545e+03 -2.60050e+05 6.24218e+02 -1.44951e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.40429e+04 -9.09082e+04 -1.10615e+04 2.89269e+02 4.41298e+02 Constr. rmsd 2.84009e-06 DD step 2049999 vol min/aver 0.268 load imb.: force 11.5% pme mesh/force 1.168 Step Time 2050000 4100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45538e+03 2.39837e+04 1.80773e+04 1.92565e+02 3.50781e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64523e+04 -2.25959e+03 -2.59392e+05 6.13705e+02 -1.44369e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53875e+04 -8.89816e+04 -1.09767e+04 2.96466e+02 -1.14625e+02 Constr. rmsd 2.98039e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2050999 vol min/aver 0.301! load imb.: force 9.7% pme mesh/force 1.168 Step Time 2051000 4102.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55415e+03 2.42924e+04 1.78769e+04 1.93877e+02 3.53225e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65579e+04 -2.24266e+03 -2.60082e+05 6.59399e+02 -1.44658e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52798e+04 -8.93780e+04 -1.10260e+04 2.95889e+02 2.00955e+02 Constr. rmsd 2.99437e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2051999 vol min/aver 0.294! load imb.: force 11.0% pme mesh/force 1.117 Step Time 2052000 4104.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56101e+03 2.41514e+04 1.80720e+04 2.31618e+02 3.54680e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66195e+04 -2.11505e+03 -2.60044e+05 5.92360e+02 -1.44384e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53515e+04 -8.90329e+04 -1.08648e+04 2.96273e+02 6.11353e+02 Constr. rmsd 2.96318e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2052999 vol min/aver 0.308! load imb.: force 10.6% pme mesh/force 1.081 Step Time 2053000 4106.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50096e+03 2.39367e+04 1.80365e+04 2.28899e+02 3.53749e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62295e+04 -2.32751e+03 -2.58983e+05 5.82658e+02 -1.44258e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61146e+04 -8.81430e+04 -1.10454e+04 3.00358e+02 -8.14424e+01 Constr. rmsd 3.11502e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2053999 vol min/aver 0.303! load imb.: force 8.8% pme mesh/force 1.136 Step Time 2054000 4108.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38568e+03 2.47449e+04 1.79919e+04 1.91780e+02 3.53217e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63855e+04 -2.51742e+03 -2.58561e+05 6.60253e+02 -1.43186e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57154e+04 -8.74707e+04 -1.09695e+04 2.98221e+02 4.17091e+02 Constr. rmsd 3.16157e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2054999 vol min/aver 0.301! load imb.: force 12.0% pme mesh/force 1.066 Step Time 2055000 4110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37206e+03 2.47061e+04 1.80557e+04 1.99567e+02 3.57290e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63589e+04 -2.48208e+03 -2.59222e+05 6.24933e+02 -1.43814e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56829e+04 -8.81313e+04 -1.09943e+04 2.98047e+02 9.42785e+01 Constr. rmsd 3.07277e-06 DD step 2055999 vol min/aver 0.321 load imb.: force 10.2% pme mesh/force 1.091 Step Time 2056000 4112.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46947e+03 2.47666e+04 1.79146e+04 1.79449e+02 3.43067e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65450e+04 -2.60756e+03 -2.58967e+05 6.11790e+02 -1.43657e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52412e+04 -8.84161e+04 -1.09024e+04 2.95683e+02 3.80943e+00 Constr. rmsd 2.97805e-06 DD step 2056999 vol min/aver 0.303 load imb.: force 10.0% pme mesh/force 1.113 Step Time 2057000 4114.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43480e+03 2.45000e+04 1.80781e+04 2.01151e+02 3.52697e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65930e+04 -2.40028e+03 -2.59653e+05 6.19933e+02 -1.44100e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60171e+04 -8.80825e+04 -1.08271e+04 2.99836e+02 3.07363e+02 Constr. rmsd 3.09974e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2057999 vol min/aver 0.293! load imb.: force 8.3% pme mesh/force 1.086 Step Time 2058000 4116.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35733e+03 2.47946e+04 1.79891e+04 1.98096e+02 3.67172e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67786e+04 -2.41676e+03 -2.58671e+05 6.43928e+02 -1.42655e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51297e+04 -8.75249e+04 -1.08596e+04 2.95086e+02 1.79285e+02 Constr. rmsd 2.89330e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2058999 vol min/aver 0.276! load imb.: force 12.1% pme mesh/force 1.081 Step Time 2059000 4118.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67031e+03 2.44661e+04 1.78842e+04 1.82360e+02 3.51170e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63355e+04 -2.87624e+03 -2.58270e+05 6.13976e+02 -1.43482e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62341e+04 -8.72475e+04 -1.06989e+04 3.00997e+02 -1.55460e+02 Constr. rmsd 3.01040e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2059999 vol min/aver 0.290! load imb.: force 8.1% pme mesh/force 1.064 Step Time 2060000 4120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57653e+03 2.44691e+04 1.80097e+04 1.91635e+02 3.51008e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64723e+04 -1.98093e+03 -2.59182e+05 6.22325e+02 -1.43311e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61234e+04 -8.71878e+04 -1.07369e+04 3.00405e+02 3.10467e+02 Constr. rmsd 2.94126e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2060999 vol min/aver 0.306! load imb.: force 10.6% pme mesh/force 1.140 Step Time 2061000 4122.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56049e+03 2.42468e+04 1.79948e+04 1.67747e+02 3.61573e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65065e+04 -2.59579e+03 -2.58378e+05 6.17673e+02 -1.43264e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64030e+04 -8.68612e+04 -1.07616e+04 3.01901e+02 3.86722e+02 Constr. rmsd 3.07296e-06 DD step 2061999 vol min/aver 0.272 load imb.: force 11.7% pme mesh/force 1.103 Step Time 2062000 4124.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39230e+03 2.46261e+04 1.79151e+04 1.91465e+02 3.50586e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64012e+04 -2.75213e+03 -2.59351e+05 6.02198e+02 -1.44469e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50755e+04 -8.93936e+04 -1.05388e+04 2.94796e+02 -2.22004e+02 Constr. rmsd 2.87682e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2062999 vol min/aver 0.268! load imb.: force 10.6% pme mesh/force 1.106 Step Time 2063000 4126.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47132e+03 2.39592e+04 1.79112e+04 1.72082e+02 3.51344e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62821e+04 -1.53800e+03 -2.60871e+05 6.04588e+02 -1.45495e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51548e+04 -9.03403e+04 -1.03909e+04 2.95220e+02 8.26118e+02 Constr. rmsd 3.07320e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2063999 vol min/aver 0.282! load imb.: force 8.2% pme mesh/force 1.120 Step Time 2064000 4128.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35033e+03 2.41539e+04 1.81363e+04 2.06356e+02 3.46783e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61435e+04 -2.41180e+03 -2.59393e+05 6.35846e+02 -1.44711e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55294e+04 -8.91813e+04 -1.04560e+04 2.97225e+02 7.43195e+02 Constr. rmsd 3.02373e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2064999 vol min/aver 0.256! load imb.: force 9.4% pme mesh/force 1.091 Step Time 2065000 4130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41556e+03 2.40214e+04 1.77073e+04 1.90371e+02 3.44613e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62996e+04 -1.63764e+03 -2.60415e+05 6.19841e+02 -1.45352e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49890e+04 -9.03629e+04 -1.04114e+04 2.94333e+02 6.24859e+02 Constr. rmsd 3.04114e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2065999 vol min/aver 0.265! load imb.: force 8.1% pme mesh/force 1.099 Step Time 2066000 4132.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53887e+03 2.40265e+04 1.80431e+04 2.08818e+02 3.42693e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61364e+04 -1.68254e+03 -2.60080e+05 6.56891e+02 -1.44725e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45537e+04 -9.01715e+04 -1.03862e+04 2.92003e+02 -6.23652e+01 Constr. rmsd 2.94898e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2066999 vol min/aver 0.267! load imb.: force 8.9% pme mesh/force 1.080 Step Time 2067000 4134.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63987e+03 2.42019e+04 1.77370e+04 1.61293e+02 3.52254e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61186e+04 -2.46188e+03 -2.59424e+05 6.16856e+02 -1.44888e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52418e+04 -8.96457e+04 -1.04225e+04 2.95686e+02 -1.74139e+02 Constr. rmsd 2.99007e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2067999 vol min/aver 0.269! load imb.: force 11.9% pme mesh/force 1.111 Step Time 2068000 4136.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32104e+03 2.43701e+04 1.80059e+04 1.67211e+02 3.34175e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59090e+04 -3.09592e+03 -2.58970e+05 6.36968e+02 -1.45314e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54320e+04 -8.98817e+04 -1.04721e+04 2.96704e+02 -5.66277e+02 Constr. rmsd 3.01580e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2068999 vol min/aver 0.284! load imb.: force 10.8% pme mesh/force 1.094 Step Time 2069000 4138.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44751e+03 2.43731e+04 1.78618e+04 1.91491e+02 3.45560e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60194e+04 -2.47739e+03 -2.59207e+05 6.17472e+02 -1.44718e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45607e+04 -9.01572e+04 -1.03916e+04 2.92040e+02 -1.85652e+02 Constr. rmsd 3.01040e-06 DD step 2069999 vol min/aver 0.286 load imb.: force 8.9% pme mesh/force 1.114 Step Time 2070000 4140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28649e+03 2.45152e+04 1.80560e+04 1.99104e+02 3.41659e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59713e+04 -3.10707e+03 -2.58431e+05 5.67536e+02 -1.44526e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51308e+04 -8.93954e+04 -1.04751e+04 2.95092e+02 -2.55617e+02 Constr. rmsd 3.05510e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2070999 vol min/aver 0.297! load imb.: force 8.5% pme mesh/force 1.135 Step Time 2071000 4142.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50951e+03 2.44749e+04 1.79729e+04 1.89299e+02 3.40995e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63792e+04 -2.54634e+03 -2.59252e+05 6.40804e+02 -1.44222e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62742e+04 -8.79479e+04 -1.01847e+04 3.01212e+02 -3.67663e+02 Constr. rmsd 3.14728e-06 DD step 2071999 vol min/aver 0.275 load imb.: force 9.9% pme mesh/force 1.141 Step Time 2072000 4144.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53296e+03 2.44171e+04 1.80308e+04 1.55602e+02 3.43874e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62127e+04 -3.38316e+03 -2.58227e+05 5.90396e+02 -1.44231e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50943e+04 -8.91372e+04 -1.02469e+04 2.94896e+02 -8.86308e+00 Constr. rmsd 3.05497e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2072999 vol min/aver 0.244! load imb.: force 7.7% pme mesh/force 1.126 Step Time 2073000 4146.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37259e+03 2.43693e+04 1.77718e+04 1.70725e+02 3.46461e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62117e+04 -2.85982e+03 -2.58312e+05 6.30337e+02 -1.44180e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53897e+04 -8.87906e+04 -1.01102e+04 2.96478e+02 2.51517e+02 Constr. rmsd 3.01471e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2073999 vol min/aver 0.245! load imb.: force 12.1% pme mesh/force 1.093 Step Time 2074000 4148.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54972e+03 2.42028e+04 1.77985e+04 1.70816e+02 3.45101e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60665e+04 -1.85021e+03 -2.59472e+05 5.87487e+02 -1.44495e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50836e+04 -8.94117e+04 -1.00147e+04 2.94839e+02 -1.64411e+02 Constr. rmsd 3.06883e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2074999 vol min/aver 0.274! load imb.: force 12.2% pme mesh/force 1.099 Step Time 2075000 4150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56283e+03 2.48090e+04 1.78525e+04 1.76668e+02 3.47722e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59614e+04 -2.79626e+03 -2.58033e+05 6.01101e+02 -1.43388e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62315e+04 -8.71567e+04 -1.00514e+04 3.00984e+02 2.80824e+02 Constr. rmsd 2.93137e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2075999 vol min/aver 0.272! load imb.: force 11.3% pme mesh/force 1.134 Step Time 2076000 4152.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34681e+03 2.46877e+04 1.78389e+04 1.78870e+02 3.49638e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59907e+04 -2.36387e+03 -2.58871e+05 6.25416e+02 -1.44070e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54305e+04 -8.86398e+04 -1.00705e+04 2.96696e+02 1.34281e+02 Constr. rmsd 3.08660e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2076999 vol min/aver 0.274! load imb.: force 14.8% pme mesh/force 1.096 Step Time 2077000 4154.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63116e+03 2.45611e+04 1.79268e+04 1.69261e+02 3.50175e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60325e+04 -3.35593e+03 -2.57913e+05 6.15757e+02 -1.43831e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52716e+04 -8.85593e+04 -1.00009e+04 2.95846e+02 -3.40745e+02 Constr. rmsd 2.97308e-06 DD step 2077999 vol min/aver 0.278 load imb.: force 9.7% pme mesh/force 1.113 Step Time 2078000 4156.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50409e+03 2.41334e+04 1.77308e+04 1.64604e+02 3.39965e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60931e+04 -2.44983e+03 -2.59534e+05 5.97991e+02 -1.45361e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47502e+04 -9.06105e+04 -9.98301e+03 2.93054e+02 -2.72273e+02 Constr. rmsd 3.03232e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2078999 vol min/aver 0.287! load imb.: force 10.1% pme mesh/force 1.119 Step Time 2079000 4158.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58063e+03 2.44993e+04 1.77252e+04 2.04783e+02 3.34513e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62884e+04 -2.74593e+03 -2.59230e+05 5.65465e+02 -1.44767e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45557e+04 -9.02116e+04 -1.00561e+04 2.92013e+02 -5.79887e+02 Constr. rmsd 2.87675e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2079999 vol min/aver 0.301! load imb.: force 8.5% pme mesh/force 1.117 Step Time 2080000 4160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45472e+03 2.43596e+04 1.78941e+04 1.53430e+02 3.53080e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63222e+04 -2.49880e+03 -2.59073e+05 6.15043e+02 -1.44242e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52723e+04 -8.89695e+04 -9.98754e+03 2.95849e+02 3.20276e+02 Constr. rmsd 2.94433e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2080999 vol min/aver 0.288! load imb.: force 8.8% pme mesh/force 1.122 Step Time 2081000 4162.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31253e+03 2.47776e+04 1.78581e+04 2.18084e+02 3.41618e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62716e+04 -2.21660e+03 -2.59374e+05 6.50334e+02 -1.44086e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55178e+04 -8.85685e+04 -9.84488e+03 2.97163e+02 -1.25263e+02 Constr. rmsd 2.93159e-06 DD step 2081999 vol min/aver 0.301 load imb.: force 10.8% pme mesh/force 1.101 Step Time 2082000 4164.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33336e+03 2.42471e+04 1.78574e+04 1.55881e+02 3.49305e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65875e+04 -2.54587e+03 -2.59384e+05 5.86729e+02 -1.44668e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44659e+04 -9.02026e+04 -9.87426e+03 2.91533e+02 2.37769e+00 Constr. rmsd 3.04819e-06 DD step 2082999 vol min/aver 0.285 load imb.: force 8.9% pme mesh/force 1.150 Step Time 2083000 4166.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39938e+03 2.46693e+04 1.77582e+04 1.88602e+02 3.38900e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61817e+04 -2.54616e+03 -2.59265e+05 6.22515e+02 -1.44602e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51745e+04 -8.94275e+04 -9.86588e+03 2.95325e+02 -3.58577e+02 Constr. rmsd 3.06036e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2083999 vol min/aver 0.298! load imb.: force 9.6% pme mesh/force 1.165 Step Time 2084000 4168.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50773e+03 2.40403e+04 1.78756e+04 1.55857e+02 3.43966e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62108e+04 -2.97005e+03 -2.58773e+05 6.39972e+02 -1.44874e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48467e+04 -9.00269e+04 -9.70555e+03 2.93571e+02 -4.85423e+02 Constr. rmsd 3.04215e-06 DD step 2084999 vol min/aver 0.307 load imb.: force 7.9% pme mesh/force 1.136 Step Time 2085000 4170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48071e+03 2.42399e+04 1.77695e+04 1.57779e+02 3.48947e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63175e+04 -2.16435e+03 -2.59970e+05 5.78615e+02 -1.45100e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54040e+04 -8.96965e+04 -9.75398e+03 2.96554e+02 1.03185e+02 Constr. rmsd 3.11039e-06 DD step 2085999 vol min/aver 0.284 load imb.: force 8.1% pme mesh/force 1.122 Step Time 2086000 4172.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64012e+03 2.39907e+04 1.78285e+04 1.89146e+02 3.38725e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63724e+04 -2.51723e+03 -2.59717e+05 6.13784e+02 -1.45212e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49915e+04 -9.02205e+04 -9.70834e+03 2.94346e+02 -2.94064e+01 Constr. rmsd 3.02858e-06 DD step 2086999 vol min/aver 0.295 load imb.: force 9.3% pme mesh/force 1.105 Step Time 2087000 4174.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57064e+03 2.42263e+04 1.77516e+04 1.69027e+02 3.45298e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64515e+04 -2.20634e+03 -2.60138e+05 5.90709e+02 -1.45132e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48880e+04 -9.02436e+04 -9.66298e+03 2.93792e+02 -4.72536e+01 Constr. rmsd 3.13629e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2087999 vol min/aver 0.293! load imb.: force 8.4% pme mesh/force 1.114 Step Time 2088000 4176.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50340e+03 2.43420e+04 1.78471e+04 1.87666e+02 3.50699e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63456e+04 -2.20454e+03 -2.59108e+05 6.11838e+02 -1.43968e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49264e+04 -8.90416e+04 -9.67138e+03 2.93998e+02 3.18629e+02 Constr. rmsd 2.99871e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2088999 vol min/aver 0.302! load imb.: force 7.0% pme mesh/force 1.107 Step Time 2089000 4178.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42174e+03 2.46919e+04 1.77473e+04 1.72091e+02 3.49162e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63738e+04 -2.63088e+03 -2.59576e+05 6.36750e+02 -1.44671e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58790e+04 -8.87922e+04 -9.52183e+03 2.99096e+02 2.71073e+02 Constr. rmsd 3.06805e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2089999 vol min/aver 0.315! load imb.: force 7.9% pme mesh/force 1.135 Step Time 2090000 4180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37493e+03 2.46436e+04 1.80390e+04 1.83140e+02 3.41029e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60352e+04 -2.61315e+03 -2.58383e+05 6.32483e+02 -1.43678e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61485e+04 -8.75292e+04 -9.50599e+03 3.00539e+02 2.34825e+02 Constr. rmsd 3.14935e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2090999 vol min/aver 0.297! load imb.: force 10.6% pme mesh/force 1.113 Step Time 2091000 4182.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56808e+03 2.43585e+04 1.80228e+04 1.81494e+02 3.54689e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64982e+04 -3.14519e+03 -2.58237e+05 6.57370e+02 -1.43549e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57521e+04 -8.77966e+04 -9.55769e+03 2.98417e+02 1.19247e+02 Constr. rmsd 3.04518e-06 DD step 2091999 vol min/aver 0.282 load imb.: force 13.1% pme mesh/force 1.104 Step Time 2092000 4184.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43181e+03 2.38068e+04 1.79544e+04 1.59346e+02 3.53535e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67105e+04 -2.23683e+03 -2.58847e+05 6.24396e+02 -1.43862e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56855e+04 -8.81762e+04 -9.58819e+03 2.98061e+02 1.43073e+02 Constr. rmsd 3.13738e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2092999 vol min/aver 0.280! load imb.: force 9.9% pme mesh/force 1.129 Step Time 2093000 4186.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45413e+03 2.40398e+04 1.78639e+04 1.82870e+02 3.46632e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65379e+04 -2.53133e+03 -2.58939e+05 6.38122e+02 -1.44287e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51515e+04 -8.91353e+04 -9.72984e+03 2.95203e+02 6.11931e+01 Constr. rmsd 2.89757e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2093999 vol min/aver 0.298! load imb.: force 8.9% pme mesh/force 1.137 Step Time 2094000 4188.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35911e+03 2.38103e+04 1.77993e+04 2.21918e+02 3.52788e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.69712e+04 -2.05723e+03 -2.59957e+05 6.39794e+02 -1.44685e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53603e+04 -8.93247e+04 -9.74792e+03 2.96320e+02 4.34863e+02 Constr. rmsd 2.91477e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2094999 vol min/aver 0.294! load imb.: force 9.7% pme mesh/force 1.110 Step Time 2095000 4190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40179e+03 2.41637e+04 1.77203e+04 1.84149e+02 3.41138e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64439e+04 -2.36703e+03 -2.59443e+05 5.90882e+02 -1.44894e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47480e+04 -9.01460e+04 -9.52216e+03 2.93043e+02 -3.44206e+02 Constr. rmsd 2.98408e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2095999 vol min/aver 0.290! load imb.: force 8.6% pme mesh/force 1.117 Step Time 2096000 4192.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38341e+03 2.44134e+04 1.79098e+04 1.85645e+02 3.37681e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64850e+04 -2.31565e+03 -2.58851e+05 6.45467e+02 -1.43767e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41155e+04 -8.96519e+04 -9.45220e+03 2.89658e+02 -2.21025e+02 Constr. rmsd 2.90738e-06 DD step 2096999 vol min/aver 0.298 load imb.: force 10.0% pme mesh/force 1.112 Step Time 2097000 4194.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44233e+03 2.44172e+04 1.79050e+04 2.06669e+02 3.43670e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65408e+04 -2.28142e+03 -2.59296e+05 6.20453e+02 -1.44008e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51355e+04 -8.88727e+04 -9.24737e+03 2.95117e+02 -3.87737e+01 Constr. rmsd 3.08246e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2097999 vol min/aver 0.301! load imb.: force 8.2% pme mesh/force 1.103 Step Time 2098000 4196.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50881e+03 2.42968e+04 1.79247e+04 1.89593e+02 3.49462e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65212e+04 -2.14188e+03 -2.59458e+05 6.38740e+02 -1.44025e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54336e+04 -8.85917e+04 -9.16399e+03 2.96713e+02 1.27593e+02 Constr. rmsd 3.08559e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2098999 vol min/aver 0.314! load imb.: force 7.3% pme mesh/force 1.124 Step Time 2099000 4198.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43498e+03 2.45802e+04 1.79687e+04 1.97309e+02 3.40660e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62990e+04 -2.34455e+03 -2.59766e+05 6.24637e+02 -1.44599e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51350e+04 -8.94643e+04 -9.19494e+03 2.95114e+02 -2.86023e+01 Constr. rmsd 2.91832e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2099999 vol min/aver 0.303! load imb.: force 9.4% pme mesh/force 1.093 Step Time 2100000 4200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57130e+03 2.38456e+04 1.78819e+04 1.77903e+02 3.46129e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64343e+04 -2.51028e+03 -2.60010e+05 6.28433e+02 -1.45520e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46255e+04 -9.08941e+04 -9.11160e+03 2.92387e+02 -1.96432e+02 Constr. rmsd 2.96851e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2100999 vol min/aver 0.305! load imb.: force 8.8% pme mesh/force 1.120 Step Time 2101000 4202.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47748e+03 2.42973e+04 1.80026e+04 2.03808e+02 3.60183e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66112e+04 -1.96239e+03 -2.60211e+05 6.29801e+02 -1.44350e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49702e+04 -8.93795e+04 -8.91220e+03 2.94232e+02 7.42755e+02 Constr. rmsd 2.92158e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2101999 vol min/aver 0.306! load imb.: force 8.8% pme mesh/force 1.079 Step Time 2102000 4204.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47514e+03 2.43322e+04 1.81037e+04 1.76320e+02 3.44564e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63531e+04 -2.64389e+03 -2.59191e+05 6.07004e+02 -1.44342e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48170e+04 -8.95251e+04 -8.84045e+03 2.93412e+02 -1.29877e+02 Constr. rmsd 2.85592e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2102999 vol min/aver 0.322! load imb.: force 7.3% pme mesh/force 1.102 Step Time 2103000 4206.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57358e+03 2.41712e+04 1.80264e+04 1.89878e+02 3.50829e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66528e+04 -2.52076e+03 -2.59599e+05 6.45639e+02 -1.44352e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48159e+04 -8.95359e+04 -9.02222e+03 2.93406e+02 -8.10986e+01 Constr. rmsd 3.00578e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2103999 vol min/aver 0.312! load imb.: force 10.4% pme mesh/force 1.068 Step Time 2104000 4208.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46009e+03 2.44616e+04 1.81898e+04 1.91094e+02 3.37318e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61749e+04 -2.65080e+03 -2.59041e+05 6.27668e+02 -1.44214e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55075e+04 -8.87062e+04 -9.15988e+03 2.97108e+02 -1.94431e+02 Constr. rmsd 3.14445e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2104999 vol min/aver 0.305! load imb.: force 9.9% pme mesh/force 1.076 Step Time 2105000 4210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52261e+03 2.42759e+04 1.78460e+04 1.67790e+02 3.30003e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64403e+04 -2.20147e+03 -2.59918e+05 6.36676e+02 -1.44930e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51605e+04 -8.97699e+04 -9.13376e+03 2.95251e+02 -2.68542e+02 Constr. rmsd 3.06342e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2105999 vol min/aver 0.297! load imb.: force 10.1% pme mesh/force 1.127 Step Time 2106000 4212.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59808e+03 2.39858e+04 1.80419e+04 1.95350e+02 3.45550e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64630e+04 -2.61304e+03 -2.59525e+05 5.91110e+02 -1.44808e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54500e+04 -8.93576e+04 -8.91788e+03 2.96800e+02 -4.89489e+02 Constr. rmsd 3.02410e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2106999 vol min/aver 0.284! load imb.: force 9.6% pme mesh/force 1.088 Step Time 2107000 4214.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48793e+03 2.45047e+04 1.77074e+04 1.88536e+02 3.52218e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64358e+04 -2.36539e+03 -2.59395e+05 6.24371e+02 -1.44289e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54109e+04 -8.88782e+04 -8.90177e+03 2.96591e+02 7.77892e+02 Constr. rmsd 3.01613e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2107999 vol min/aver 0.294! load imb.: force 8.7% pme mesh/force 1.136 Step Time 2108000 4216.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38990e+03 2.42267e+04 1.79351e+04 1.68314e+02 3.44056e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65468e+04 -2.71731e+03 -2.58637e+05 6.05649e+02 -1.44042e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51755e+04 -8.88660e+04 -8.91821e+03 2.95331e+02 1.79964e+02 Constr. rmsd 3.00696e-06 DD step 2108999 vol min/aver 0.315 load imb.: force 10.1% pme mesh/force 1.072 Step Time 2109000 4218.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63223e+03 2.43901e+04 1.79357e+04 1.84171e+02 3.43648e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63703e+04 -3.25553e+03 -2.58829e+05 6.02960e+02 -1.44533e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53107e+04 -8.92220e+04 -8.78948e+03 2.96054e+02 -1.17206e+01 Constr. rmsd 2.94182e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2109999 vol min/aver 0.281! load imb.: force 12.3% pme mesh/force 1.079 Step Time 2110000 4220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50930e+03 2.44607e+04 1.78983e+04 1.94513e+02 3.42439e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65024e+04 -2.23910e+03 -2.60048e+05 6.22746e+02 -1.44675e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47755e+04 -8.98992e+04 -8.67816e+03 2.93190e+02 -3.86770e+01 Constr. rmsd 2.95525e-06 DD step 2110999 vol min/aver 0.269 load imb.: force 9.5% pme mesh/force 1.055 Step Time 2111000 4222.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41829e+03 2.42602e+04 1.78640e+04 1.62461e+02 3.49212e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63783e+04 -2.29622e+03 -2.59476e+05 6.52734e+02 -1.44544e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46226e+04 -8.99219e+04 -8.77729e+03 2.92371e+02 4.06775e+02 Constr. rmsd 3.05280e-06 DD step 2111999 vol min/aver 0.266 load imb.: force 9.3% pme mesh/force 1.091 Step Time 2112000 4224.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55497e+03 2.42865e+04 1.79553e+04 1.39167e+02 3.47441e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64266e+04 -2.30686e+03 -2.59463e+05 6.17624e+02 -1.44316e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53563e+04 -8.89593e+04 -8.73299e+03 2.96299e+02 3.45285e+02 Constr. rmsd 2.96994e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2112999 vol min/aver 0.290! load imb.: force 10.2% pme mesh/force 1.103 Step Time 2113000 4226.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38039e+03 2.40570e+04 1.79106e+04 1.98289e+02 3.49414e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62914e+04 -2.47736e+03 -2.59602e+05 6.11923e+02 -1.45136e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58183e+04 -8.93177e+04 -8.69946e+03 2.98771e+02 1.12943e+02 Constr. rmsd 3.10248e-06 DD step 2113999 vol min/aver 0.286 load imb.: force 9.5% pme mesh/force 1.082 Step Time 2114000 4228.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54360e+03 2.44844e+04 1.77024e+04 1.47842e+02 3.43485e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61515e+04 -2.41627e+03 -2.59306e+05 6.32842e+02 -1.44625e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57175e+04 -8.89076e+04 -8.46231e+03 2.98232e+02 5.73783e+02 Constr. rmsd 3.08789e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2114999 vol min/aver 0.295! load imb.: force 9.5% pme mesh/force 1.078 Step Time 2115000 4230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42084e+03 2.45464e+04 1.79137e+04 1.93835e+02 3.53422e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62740e+04 -2.86107e+03 -2.58835e+05 6.29468e+02 -1.44184e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53793e+04 -8.88043e+04 -8.42041e+03 2.96422e+02 3.40658e+02 Constr. rmsd 2.87845e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2115999 vol min/aver 0.286! load imb.: force 8.8% pme mesh/force 1.103 Step Time 2116000 4232.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38051e+03 2.43639e+04 1.77661e+04 1.87093e+02 3.48727e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62141e+04 -3.17920e+03 -2.58276e+05 6.27762e+02 -1.44429e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54658e+04 -8.89629e+04 -8.45118e+03 2.96885e+02 1.74823e+02 Constr. rmsd 3.01361e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2116999 vol min/aver 0.274! load imb.: force 12.0% pme mesh/force 1.078 Step Time 2117000 4234.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40288e+03 2.43869e+04 1.79092e+04 1.94495e+02 3.52510e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63547e+04 -2.15422e+03 -2.59145e+05 6.39857e+02 -1.43886e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61928e+04 -8.76931e+04 -8.49134e+03 3.00776e+02 4.32805e+02 Constr. rmsd 2.97501e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2117999 vol min/aver 0.291! load imb.: force 9.2% pme mesh/force 1.082 Step Time 2118000 4236.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55134e+03 2.49284e+04 1.78466e+04 1.95845e+02 3.34764e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61127e+04 -2.97232e+03 -2.57709e+05 6.16394e+02 -1.43082e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58259e+04 -8.72566e+04 -8.26580e+03 2.98812e+02 -7.19153e+01 Constr. rmsd 3.03503e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2118999 vol min/aver 0.276! load imb.: force 8.9% pme mesh/force 1.081 Step Time 2119000 4238.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37312e+03 2.47867e+04 1.78957e+04 2.06676e+02 3.44906e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62270e+04 -2.26768e+03 -2.59234e+05 6.01866e+02 -1.43962e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45253e+04 -8.94368e+04 -8.23020e+03 2.91851e+02 4.48765e+01 Constr. rmsd 2.90209e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2119999 vol min/aver 0.294! load imb.: force 10.0% pme mesh/force 1.119 Step Time 2120000 4240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58017e+03 2.44672e+04 1.78523e+04 1.95550e+02 3.43424e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62626e+04 -3.30278e+03 -2.57753e+05 5.62227e+02 -1.43701e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58251e+04 -8.78759e+04 -8.46205e+03 2.98808e+02 -2.10747e+02 Constr. rmsd 3.07127e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2120999 vol min/aver 0.299! load imb.: force 10.8% pme mesh/force 1.102 Step Time 2121000 4242.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67897e+03 2.47159e+04 1.78206e+04 1.85549e+02 3.40681e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60673e+04 -1.67705e+03 -2.59138e+05 6.39584e+02 -1.43301e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49852e+04 -8.83154e+04 -8.33196e+03 2.94312e+02 4.98076e+01 Constr. rmsd 2.98231e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2121999 vol min/aver 0.303! load imb.: force 12.2% pme mesh/force 1.101 Step Time 2122000 4244.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51429e+03 2.46019e+04 1.79241e+04 1.76228e+02 3.42793e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58405e+04 -2.34064e+03 -2.58981e+05 6.10695e+02 -1.44226e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56158e+04 -8.86097e+04 -8.30466e+03 2.97688e+02 -2.51801e+01 Constr. rmsd 3.10631e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2122999 vol min/aver 0.266! load imb.: force 10.6% pme mesh/force 1.082 Step Time 2123000 4246.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56388e+03 2.43242e+04 1.78698e+04 1.88377e+02 3.47566e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59754e+04 -2.00228e+03 -2.58517e+05 6.42898e+02 -1.43479e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55436e+04 -8.79357e+04 -8.37311e+03 2.97301e+02 -1.44761e+02 Constr. rmsd 2.96251e-06 DD step 2123999 vol min/aver 0.289 load imb.: force 8.7% pme mesh/force 1.098 Step Time 2124000 4248.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44115e+03 2.47297e+04 1.79534e+04 1.76697e+02 3.46150e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62280e+04 -2.72222e+03 -2.58506e+05 6.20748e+02 -1.43617e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51126e+04 -8.85044e+04 -8.28142e+03 2.94994e+02 2.95293e+01 Constr. rmsd 2.97973e-06 DD step 2124999 vol min/aver 0.290 load imb.: force 8.0% pme mesh/force 1.083 Step Time 2125000 4250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50388e+03 2.44079e+04 1.78128e+04 2.01469e+02 3.38878e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63174e+04 -2.99816e+03 -2.58517e+05 5.98904e+02 -1.44284e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58417e+04 -8.84426e+04 -8.19345e+03 2.98897e+02 -1.77321e+02 Constr. rmsd 3.24625e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2125999 vol min/aver 0.270! load imb.: force 11.5% pme mesh/force 1.093 Step Time 2126000 4252.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36257e+03 2.44889e+04 1.79138e+04 1.79322e+02 3.43375e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63052e+04 -2.41359e+03 -2.59209e+05 6.29340e+02 -1.44310e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57492e+04 -8.85604e+04 -8.05864e+03 2.98402e+02 -3.98710e+01 Constr. rmsd 3.23281e-06 DD step 2126999 vol min/aver 0.271 load imb.: force 12.8% pme mesh/force 1.052 Step Time 2127000 4254.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38416e+03 2.42232e+04 1.79624e+04 1.93693e+02 3.48235e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63740e+04 -2.66066e+03 -2.58943e+05 6.18518e+02 -1.44366e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46990e+04 -8.96668e+04 -8.17584e+03 2.92781e+02 3.02702e+02 Constr. rmsd 3.07747e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2127999 vol min/aver 0.262! load imb.: force 20.3% pme mesh/force 1.132 Step Time 2128000 4256.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51253e+03 2.44272e+04 1.79486e+04 2.05916e+02 3.40229e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61839e+04 -2.01315e+03 -2.59736e+05 5.55076e+02 -1.44514e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54212e+04 -8.90923e+04 -8.06152e+03 2.96646e+02 -3.12916e+02 Constr. rmsd 2.99229e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2128999 vol min/aver 0.255! load imb.: force 8.8% pme mesh/force 1.082 Step Time 2129000 4258.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39952e+03 2.42716e+04 1.81107e+04 1.93351e+02 3.53564e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60049e+04 -2.71336e+03 -2.58543e+05 6.21227e+02 -1.44120e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49211e+04 -8.91986e+04 -8.08223e+03 2.93969e+02 4.18194e+01 Constr. rmsd 2.96789e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2129999 vol min/aver 0.262! load imb.: force 12.1% pme mesh/force 1.106 Step Time 2130000 4260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43532e+03 2.41216e+04 1.79955e+04 2.05827e+02 3.46815e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62888e+04 -2.42271e+03 -2.59024e+05 5.89037e+02 -1.44342e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52433e+04 -8.90989e+04 -8.17080e+03 2.95694e+02 3.11507e+02 Constr. rmsd 3.04124e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2130999 vol min/aver 0.264! load imb.: force 9.9% pme mesh/force 1.081 Step Time 2131000 4262.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45641e+03 2.40861e+04 1.77921e+04 1.75618e+02 3.38190e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62791e+04 -2.67915e+03 -2.58291e+05 6.01373e+02 -1.44197e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52932e+04 -8.89043e+04 -8.11463e+03 2.95961e+02 9.53102e+00 Constr. rmsd 3.08565e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2131999 vol min/aver 0.273! load imb.: force 8.1% pme mesh/force 1.106 Step Time 2132000 4264.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42989e+03 2.41881e+04 1.76999e+04 2.01447e+02 3.44668e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62392e+04 -1.84292e+03 -2.60271e+05 6.04495e+02 -1.45304e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56349e+04 -8.96691e+04 -7.94245e+03 2.97790e+02 4.76917e+02 Constr. rmsd 3.09795e-06 DD step 2132999 vol min/aver 0.270 load imb.: force 11.6% pme mesh/force 1.093 Step Time 2133000 4266.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44495e+03 2.46057e+04 1.77500e+04 1.99229e+02 3.43640e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60948e+04 -2.81225e+03 -2.58786e+05 6.24313e+02 -1.44443e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50641e+04 -8.93788e+04 -7.90295e+03 2.94735e+02 1.57591e+01 Constr. rmsd 2.96704e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2133999 vol min/aver 0.266! load imb.: force 9.6% pme mesh/force 1.179 Step Time 2134000 4268.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54888e+03 2.45181e+04 1.78926e+04 2.07596e+02 3.40218e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61547e+04 -2.54998e+03 -2.58930e+05 5.90179e+02 -1.44166e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47842e+04 -8.93814e+04 -7.80885e+03 2.93236e+02 -4.06652e+02 Constr. rmsd 3.04048e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2134999 vol min/aver 0.291! load imb.: force 10.4% pme mesh/force 1.090 Step Time 2135000 4270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44545e+03 2.42544e+04 1.81042e+04 2.08022e+02 3.48424e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61283e+04 -3.19812e+03 -2.58662e+05 5.80345e+02 -1.44655e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51875e+04 -8.94672e+04 -7.84623e+03 2.95395e+02 -5.03518e+01 Constr. rmsd 3.07074e-06 DD step 2135999 vol min/aver 0.293 load imb.: force 9.1% pme mesh/force 1.113 Step Time 2136000 4272.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50853e+03 2.45989e+04 1.79344e+04 1.53222e+02 3.56940e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62332e+04 -2.85169e+03 -2.57955e+05 6.12567e+02 -1.43197e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53262e+04 -8.78704e+04 -7.85304e+03 2.96138e+02 -1.54428e+02 Constr. rmsd 3.03618e-06 DD step 2136999 vol min/aver 0.281 load imb.: force 10.3% pme mesh/force 1.091 Step Time 2137000 4274.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65221e+03 2.44189e+04 1.79679e+04 1.85725e+02 3.48965e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58756e+04 -2.17997e+03 -2.59161e+05 5.67386e+02 -1.44184e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57601e+04 -8.84236e+04 -7.80538e+03 2.98460e+02 7.13875e+00 Constr. rmsd 3.04240e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2137999 vol min/aver 0.302! load imb.: force 10.5% pme mesh/force 1.067 Step Time 2138000 4276.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56217e+03 2.44053e+04 1.79970e+04 1.84829e+02 3.41713e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60704e+04 -2.47390e+03 -2.59066e+05 5.85800e+02 -1.44317e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53456e+04 -8.89712e+04 -7.66239e+03 2.96241e+02 -7.21148e+01 Constr. rmsd 3.06565e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2138999 vol min/aver 0.283! load imb.: force 9.6% pme mesh/force 1.096 Step Time 2139000 4278.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72207e+03 2.45927e+04 1.78944e+04 1.45179e+02 3.49624e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60002e+04 -1.99381e+03 -2.59130e+05 6.00938e+02 -1.43672e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58042e+04 -8.78677e+04 -7.78164e+03 2.98696e+02 3.96660e+02 Constr. rmsd 2.89816e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2139999 vol min/aver 0.281! load imb.: force 9.5% pme mesh/force 1.067 Step Time 2140000 4280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38311e+03 2.41364e+04 1.79464e+04 1.82220e+02 3.44201e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60160e+04 -2.57480e+03 -2.58435e+05 6.29323e+02 -1.44275e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58179e+04 -8.84566e+04 -7.76379e+03 2.98770e+02 2.57333e+01 Constr. rmsd 2.99294e-06 DD step 2140999 vol min/aver 0.276 load imb.: force 9.6% pme mesh/force 1.057 Step Time 2141000 4282.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48968e+03 2.43127e+04 1.78009e+04 1.52144e+02 3.48849e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60824e+04 -2.07946e+03 -2.59540e+05 6.08952e+02 -1.44684e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61453e+04 -8.85392e+04 -7.59538e+03 3.00522e+02 4.28191e+02 Constr. rmsd 3.10446e-06 DD step 2141999 vol min/aver 0.280 load imb.: force 9.2% pme mesh/force 1.104 Step Time 2142000 4284.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67014e+03 2.44536e+04 1.77641e+04 2.10354e+02 3.46378e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59694e+04 -2.44836e+03 -2.58357e+05 6.01799e+02 -1.43672e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49602e+04 -8.87122e+04 -7.59018e+03 2.94178e+02 -1.69539e+02 Constr. rmsd 3.02527e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2142999 vol min/aver 0.288! load imb.: force 10.9% pme mesh/force 1.105 Step Time 2143000 4286.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59797e+03 2.40316e+04 1.78267e+04 2.32658e+02 3.55214e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60832e+04 -2.67264e+03 -2.59225e+05 6.50340e+02 -1.44923e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50613e+04 -8.98621e+04 -7.47038e+03 2.94720e+02 -3.77921e+02 Constr. rmsd 2.95775e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2143999 vol min/aver 0.276! load imb.: force 11.5% pme mesh/force 1.152 Step Time 2144000 4288.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39389e+03 2.41697e+04 1.78367e+04 1.90844e+02 3.45261e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61558e+04 -2.09288e+03 -2.59666e+05 6.27321e+02 -1.44932e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47871e+04 -9.01449e+04 -7.47805e+03 2.93252e+02 -1.80682e+02 Constr. rmsd 3.15107e-06 DD step 2144999 vol min/aver 0.295 load imb.: force 11.4% pme mesh/force 1.080 Step Time 2145000 4290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46365e+03 2.48602e+04 1.79932e+04 2.08849e+02 3.52244e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62840e+04 -2.49128e+03 -2.59210e+05 6.11695e+02 -1.43757e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55873e+04 -8.81696e+04 -7.60039e+03 2.97535e+02 -7.43916e+01 Constr. rmsd 3.10822e-06 DD step 2145999 vol min/aver 0.298 load imb.: force 10.2% pme mesh/force 1.118 Step Time 2146000 4292.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46764e+03 2.41102e+04 1.78394e+04 1.59690e+02 3.47515e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61001e+04 -2.36503e+03 -2.58853e+05 6.44304e+02 -1.44422e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50011e+04 -8.94207e+04 -7.45124e+03 2.94397e+02 9.13441e+01 Constr. rmsd 3.07703e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2146999 vol min/aver 0.298! load imb.: force 8.2% pme mesh/force 1.134 Step Time 2147000 4294.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65999e+03 2.43336e+04 1.79698e+04 1.89664e+02 3.49187e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60972e+04 -2.30509e+03 -2.59586e+05 6.19644e+02 -1.44529e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52663e+04 -8.92631e+04 -7.30643e+03 2.95817e+02 -2.72515e+02 Constr. rmsd 2.99571e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2147999 vol min/aver 0.295! load imb.: force 9.4% pme mesh/force 1.126 Step Time 2148000 4296.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.79532e+03 2.47337e+04 1.78684e+04 2.04378e+02 3.34994e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60618e+04 -2.29326e+03 -2.59311e+05 6.57562e+02 -1.43933e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57669e+04 -8.81665e+04 -7.46255e+03 2.98497e+02 -3.26582e+02 Constr. rmsd 2.95986e-06 DD step 2148999 vol min/aver 0.289 load imb.: force 10.2% pme mesh/force 1.126 Step Time 2149000 4298.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59026e+03 2.43753e+04 1.78536e+04 1.58892e+02 3.40974e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60658e+04 -1.91842e+03 -2.59241e+05 6.19366e+02 -1.44087e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56561e+04 -8.84307e+04 -7.43060e+03 2.97903e+02 -5.83804e+02 Constr. rmsd 2.96678e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2149999 vol min/aver 0.282! load imb.: force 9.3% pme mesh/force 1.093 Step Time 2150000 4300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47385e+03 2.43243e+04 1.78612e+04 1.78818e+02 3.40813e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62814e+04 -2.40136e+03 -2.58747e+05 6.25188e+02 -1.43995e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.65012e+04 -8.74939e+04 -7.45803e+03 3.02427e+02 -1.48431e+02 Constr. rmsd 3.01276e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2150999 vol min/aver 0.268! load imb.: force 12.2% pme mesh/force 1.107 Step Time 2151000 4302.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65525e+03 2.46810e+04 1.78482e+04 2.10519e+02 3.54526e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63696e+04 -2.07067e+03 -2.59365e+05 6.29866e+02 -1.43497e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55245e+04 -8.79720e+04 -7.35552e+03 2.97199e+02 8.49150e+01 Constr. rmsd 2.90487e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2151999 vol min/aver 0.259! load imb.: force 10.0% pme mesh/force 1.089 Step Time 2152000 4304.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54965e+03 2.41447e+04 1.78028e+04 1.56619e+02 3.40352e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61706e+04 -2.52631e+03 -2.58475e+05 6.45277e+02 -1.44128e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54888e+04 -8.86392e+04 -7.33050e+03 2.97008e+02 -4.34279e+02 Constr. rmsd 2.92612e-06 DD step 2152999 vol min/aver 0.253 load imb.: force 11.4% pme mesh/force 1.098 Step Time 2153000 4306.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49213e+03 2.46191e+04 1.77410e+04 1.96698e+02 3.47081e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64015e+04 -2.39616e+03 -2.58810e+05 6.09992e+02 -1.43675e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57243e+04 -8.79507e+04 -7.23534e+03 2.98268e+02 9.92737e+01 Constr. rmsd 2.99982e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2153999 vol min/aver 0.254! load imb.: force 10.1% pme mesh/force 1.116 Step Time 2154000 4308.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34406e+03 2.40372e+04 1.79025e+04 1.86299e+02 3.46695e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63965e+04 -2.09828e+03 -2.60038e+05 6.08407e+02 -1.45194e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48919e+04 -9.03022e+04 -7.23027e+03 2.93813e+02 -2.17013e+02 Constr. rmsd 2.93253e-06 DD step 2154999 vol min/aver 0.262 load imb.: force 8.6% pme mesh/force 1.100 Step Time 2155000 4310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50894e+03 2.41284e+04 1.79674e+04 2.05050e+02 3.48155e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62823e+04 -1.88762e+03 -2.59569e+05 6.10519e+02 -1.44272e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55507e+04 -8.87214e+04 -7.08840e+03 2.97340e+02 4.94931e+02 Constr. rmsd 3.06198e-06 DD step 2155999 vol min/aver 0.248 load imb.: force 9.9% pme mesh/force 1.092 Step Time 2156000 4312.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67930e+03 2.44032e+04 1.77743e+04 1.68499e+02 3.51281e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62310e+04 -2.84647e+03 -2.58308e+05 6.02178e+02 -1.43783e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51761e+04 -8.86071e+04 -6.97062e+03 2.95334e+02 -2.23890e+02 Constr. rmsd 3.03839e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2156999 vol min/aver 0.257! load imb.: force 11.7% pme mesh/force 1.095 Step Time 2157000 4314.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46108e+03 2.43401e+04 1.80892e+04 1.54645e+02 3.46956e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60386e+04 -2.58628e+03 -2.59249e+05 5.81675e+02 -1.44701e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56886e+04 -8.90120e+04 -6.81648e+03 2.98077e+02 -3.77261e+02 Constr. rmsd 3.13995e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2157999 vol min/aver 0.278! load imb.: force 10.5% pme mesh/force 1.119 Step Time 2158000 4316.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32353e+03 2.42188e+04 1.77142e+04 1.94818e+02 3.48903e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64242e+04 -2.34358e+03 -2.59812e+05 6.14797e+02 -1.45176e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60827e+04 -8.90935e+04 -6.76485e+03 3.00187e+02 5.34590e+01 Constr. rmsd 2.92564e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2158999 vol min/aver 0.261! load imb.: force 8.2% pme mesh/force 1.108 Step Time 2159000 4318.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51195e+03 2.44051e+04 1.76887e+04 2.24408e+02 3.49510e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64382e+04 -2.32954e+03 -2.59767e+05 6.12267e+02 -1.44721e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51708e+04 -8.95500e+04 -6.88766e+03 2.95306e+02 -5.89854e+01 Constr. rmsd 2.90435e-06 DD step 2159999 vol min/aver 0.250 load imb.: force 7.7% pme mesh/force 1.122 Step Time 2160000 4320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61728e+03 2.41839e+04 1.77518e+04 1.72389e+02 3.45548e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62961e+04 -2.99293e+03 -2.59018e+05 5.83915e+02 -1.44950e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.39231e+04 -9.10268e+04 -6.84345e+03 2.88628e+02 -4.71740e+02 Constr. rmsd 2.89425e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2160999 vol min/aver 0.252! load imb.: force 10.7% pme mesh/force 1.105 Step Time 2161000 4322.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41707e+03 2.44308e+04 1.77380e+04 1.85016e+02 3.40059e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63466e+04 -1.82910e+03 -2.60173e+05 6.16976e+02 -1.44867e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51481e+04 -8.97187e+04 -6.69832e+03 2.95184e+02 -1.86572e+01 Constr. rmsd 2.99878e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2161999 vol min/aver 0.262! load imb.: force 9.0% pme mesh/force 1.090 Step Time 2162000 4324.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41705e+03 2.42414e+04 1.77700e+04 1.58893e+02 3.46630e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62730e+04 -2.04303e+03 -2.60255e+05 6.12622e+02 -1.45359e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44672e+04 -9.08914e+04 -6.66988e+03 2.91540e+02 4.15626e+01 Constr. rmsd 2.76582e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2162999 vol min/aver 0.295! load imb.: force 10.9% pme mesh/force 1.122 Step Time 2163000 4326.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36807e+03 2.40519e+04 1.79485e+04 2.13201e+02 3.50476e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62217e+04 -2.29250e+03 -2.59835e+05 5.99579e+02 -1.45220e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57797e+04 -8.94398e+04 -6.59586e+03 2.98565e+02 6.22009e+01 Constr. rmsd 3.08180e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2163999 vol min/aver 0.278! load imb.: force 12.0% pme mesh/force 1.123 Step Time 2164000 4328.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71469e+03 2.44091e+04 1.77507e+04 1.92633e+02 3.43720e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63448e+04 -2.38127e+03 -2.59529e+05 6.01383e+02 -1.44460e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55414e+04 -8.89183e+04 -6.50130e+03 2.97290e+02 -1.28316e+02 Constr. rmsd 3.02933e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2164999 vol min/aver 0.271! load imb.: force 9.6% pme mesh/force 1.107 Step Time 2165000 4330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36779e+03 2.45199e+04 1.77473e+04 1.79133e+02 3.45171e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61614e+04 -2.64692e+03 -2.58708e+05 5.83450e+02 -1.44344e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58168e+04 -8.85272e+04 -6.60787e+03 2.98764e+02 2.38380e+02 Constr. rmsd 3.00412e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2165999 vol min/aver 0.263! load imb.: force 11.4% pme mesh/force 1.111 Step Time 2166000 4332.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42652e+03 2.47759e+04 1.77744e+04 1.90371e+02 3.59958e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61877e+04 -2.02995e+03 -2.59413e+05 6.01312e+02 -1.43887e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54818e+04 -8.84054e+04 -6.52795e+03 2.96971e+02 7.90099e+02 Constr. rmsd 2.94384e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2166999 vol min/aver 0.275! load imb.: force 12.7% pme mesh/force 1.096 Step Time 2167000 4334.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54913e+03 2.45350e+04 1.78123e+04 2.00436e+02 3.58526e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60511e+04 -2.40846e+03 -2.58759e+05 6.48808e+02 -1.43785e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62249e+04 -8.75603e+04 -6.55088e+03 3.00948e+02 1.21847e+02 Constr. rmsd 2.95413e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2167999 vol min/aver 0.277! load imb.: force 9.6% pme mesh/force 1.116 Step Time 2168000 4336.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52893e+03 2.46320e+04 1.79998e+04 2.17439e+02 3.48058e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56584e+04 -2.47932e+03 -2.58218e+05 6.39336e+02 -1.43541e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57309e+04 -8.78104e+04 -6.60654e+03 2.98304e+02 2.80903e+02 Constr. rmsd 3.16648e-06 DD step 2168999 vol min/aver 0.259 load imb.: force 8.3% pme mesh/force 1.097 Step Time 2169000 4338.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47259e+03 2.41712e+04 1.79655e+04 1.81233e+02 3.43604e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59822e+04 -2.06344e+03 -2.58731e+05 6.35344e+02 -1.43950e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52871e+04 -8.86628e+04 -6.51396e+03 2.95929e+02 7.31356e+01 Constr. rmsd 3.19631e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2169999 vol min/aver 0.259! load imb.: force 8.6% pme mesh/force 1.112 Step Time 2170000 4340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46086e+03 2.40794e+04 1.78614e+04 1.75549e+02 3.46332e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57757e+04 -2.36017e+03 -2.58944e+05 6.37814e+02 -1.44850e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51320e+04 -8.97182e+04 -6.48171e+03 2.95098e+02 9.17434e+01 Constr. rmsd 2.95463e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2170999 vol min/aver 0.251! load imb.: force 9.9% pme mesh/force 1.124 Step Time 2171000 4342.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35367e+03 2.43367e+04 1.80453e+04 1.80364e+02 3.58727e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59558e+04 -3.06246e+03 -2.58385e+05 6.13196e+02 -1.44375e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57879e+04 -8.85872e+04 -6.31284e+03 2.98609e+02 1.73963e+02 Constr. rmsd 2.91780e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2171999 vol min/aver 0.253! load imb.: force 11.0% pme mesh/force 1.137 Step Time 2172000 4344.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62275e+03 2.42791e+04 1.79033e+04 2.03435e+02 3.53452e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60644e+04 -2.25221e+03 -2.59603e+05 5.93262e+02 -1.44654e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59739e+04 -8.86803e+04 -6.27370e+03 2.99604e+02 -5.28462e+01 Constr. rmsd 3.09391e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2172999 vol min/aver 0.261! load imb.: force 10.3% pme mesh/force 1.130 Step Time 2173000 4346.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49655e+03 2.41795e+04 1.80766e+04 1.68585e+02 3.51152e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61234e+04 -2.89679e+03 -2.58690e+05 6.34334e+02 -1.44396e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45674e+04 -8.98286e+04 -6.21419e+03 2.92076e+02 1.41219e+02 Constr. rmsd 2.98932e-06 DD step 2173999 vol min/aver 0.253 load imb.: force 11.9% pme mesh/force 1.163 Step Time 2174000 4348.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57788e+03 2.45263e+04 1.79456e+04 2.14714e+02 3.53793e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60671e+04 -2.48937e+03 -2.58420e+05 6.37432e+02 -1.43402e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60056e+04 -8.73966e+04 -6.33248e+03 2.99774e+02 -2.64312e+02 Constr. rmsd 3.01640e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2174999 vol min/aver 0.264! load imb.: force 12.8% pme mesh/force 1.110 Step Time 2175000 4350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53088e+03 2.41953e+04 1.79448e+04 1.79580e+02 3.48126e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62581e+04 -2.28455e+03 -2.59171e+05 6.29562e+02 -1.44236e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51456e+04 -8.90900e+04 -6.30105e+03 2.95171e+02 -1.91540e+01 Constr. rmsd 3.01138e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2175999 vol min/aver 0.274! load imb.: force 8.7% pme mesh/force 1.127 Step Time 2176000 4352.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46027e+03 2.46159e+04 1.78933e+04 1.58294e+02 3.45001e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60935e+04 -2.30667e+03 -2.58830e+05 5.72026e+02 -1.43893e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55797e+04 -8.83132e+04 -6.26352e+03 2.97494e+02 -1.76302e+02 Constr. rmsd 2.93425e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2176999 vol min/aver 0.269! load imb.: force 9.8% pme mesh/force 1.099 Step Time 2177000 4354.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39208e+03 2.43062e+04 1.77478e+04 2.13020e+02 3.38439e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62094e+04 -2.41765e+03 -2.59110e+05 6.13427e+02 -1.44661e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55917e+04 -8.90697e+04 -6.24170e+03 2.97559e+02 2.08294e+01 Constr. rmsd 3.04328e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2177999 vol min/aver 0.275! load imb.: force 10.2% pme mesh/force 1.110 Step Time 2178000 4356.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46772e+03 2.44139e+04 1.75608e+04 1.51265e+02 3.53458e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64607e+04 -2.35061e+03 -2.58966e+05 6.02873e+02 -1.44125e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58311e+04 -8.82934e+04 -6.17201e+03 2.98840e+02 2.89854e+02 Constr. rmsd 3.04110e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2178999 vol min/aver 0.289! load imb.: force 10.0% pme mesh/force 1.121 Step Time 2179000 4358.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38120e+03 2.46053e+04 1.77634e+04 1.98290e+02 3.39123e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63041e+04 -2.62561e+03 -2.58732e+05 5.80846e+02 -1.44133e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52303e+04 -8.89026e+04 -6.18954e+03 2.95624e+02 -2.81832e+01 Constr. rmsd 2.98781e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2179999 vol min/aver 0.262! load imb.: force 11.5% pme mesh/force 1.094 Step Time 2180000 4360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40126e+03 2.41137e+04 1.78381e+04 2.01064e+02 3.38341e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65984e+04 -1.64959e+03 -2.60422e+05 6.67943e+02 -1.44868e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50030e+04 -8.98646e+04 -6.26925e+03 2.94408e+02 5.38469e+01 Constr. rmsd 2.92679e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2180999 vol min/aver 0.264! load imb.: force 12.6% pme mesh/force 1.119 Step Time 2181000 4362.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64500e+03 2.43803e+04 1.77045e+04 1.84553e+02 3.41205e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65039e+04 -1.77343e+03 -2.59824e+05 6.54212e+02 -1.44113e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54147e+04 -8.86981e+04 -6.23120e+03 2.96611e+02 -1.05143e+02 Constr. rmsd 3.09523e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2181999 vol min/aver 0.278! load imb.: force 10.7% pme mesh/force 1.120 Step Time 2182000 4364.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35470e+03 2.45462e+04 1.78151e+04 1.99173e+02 3.43017e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64427e+04 -1.98382e+03 -2.59525e+05 6.01563e+02 -1.44119e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57873e+04 -8.83319e+04 -6.18739e+03 2.98605e+02 -1.66189e+02 Constr. rmsd 3.01789e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2182999 vol min/aver 0.269! load imb.: force 9.4% pme mesh/force 1.072 Step Time 2183000 4366.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52909e+03 2.43956e+04 1.78136e+04 1.95987e+02 3.48861e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63411e+04 -2.38376e+03 -2.58778e+05 6.17288e+02 -1.43780e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54214e+04 -8.83586e+04 -6.10991e+03 2.96647e+02 9.81530e+01 Constr. rmsd 3.02871e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2183999 vol min/aver 0.287! load imb.: force 8.5% pme mesh/force 1.102 Step Time 2184000 4368.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53437e+03 2.42661e+04 1.79952e+04 1.65916e+02 3.45886e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64439e+04 -1.62170e+03 -2.59882e+05 5.92327e+02 -1.44047e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57413e+04 -8.83057e+04 -5.91296e+03 2.98360e+02 4.77441e+02 Constr. rmsd 2.97637e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2184999 vol min/aver 0.273! load imb.: force 9.1% pme mesh/force 1.103 Step Time 2185000 4370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39107e+03 2.39637e+04 1.79142e+04 1.85193e+02 3.43591e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62318e+04 -2.62092e+03 -2.58830e+05 6.12902e+02 -1.44716e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55995e+04 -8.91165e+04 -6.06944e+03 2.97600e+02 -1.51601e+02 Constr. rmsd 3.11283e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2185999 vol min/aver 0.269! load imb.: force 9.3% pme mesh/force 1.132 Step Time 2186000 4372.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53775e+03 2.42022e+04 1.76219e+04 1.80651e+02 3.53576e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63690e+04 -2.21049e+03 -2.58502e+05 6.56736e+02 -1.43608e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62425e+04 -8.73659e+04 -6.08935e+03 3.01042e+02 2.03065e+02 Constr. rmsd 3.10010e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2186999 vol min/aver 0.283! load imb.: force 11.2% pme mesh/force 1.103 Step Time 2187000 4374.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57817e+03 2.41793e+04 1.80443e+04 1.54577e+02 3.39368e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63442e+04 -2.42069e+03 -2.58350e+05 6.17826e+02 -1.43459e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60692e+04 -8.73897e+04 -6.00212e+03 3.00115e+02 -4.01194e+02 Constr. rmsd 3.06411e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2187999 vol min/aver 0.284! load imb.: force 9.6% pme mesh/force 1.089 Step Time 2188000 4376.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47374e+03 2.45272e+04 1.81185e+04 1.91197e+02 3.40397e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63066e+04 -3.17534e+03 -2.57957e+05 6.37261e+02 -1.43474e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60825e+04 -8.73910e+04 -5.78812e+03 3.00186e+02 5.97427e+01 Constr. rmsd 3.06090e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2188999 vol min/aver 0.281! load imb.: force 9.4% pme mesh/force 1.143 Step Time 2189000 4378.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57479e+03 2.44802e+04 1.79956e+04 1.99217e+02 3.38918e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60984e+04 -2.52476e+03 -2.57546e+05 5.89027e+02 -1.42744e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57296e+04 -8.70149e+04 -5.81527e+03 2.98297e+02 -5.04279e+02 Constr. rmsd 3.03305e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2189999 vol min/aver 0.288! load imb.: force 10.6% pme mesh/force 1.103 Step Time 2190000 4380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44296e+03 2.44568e+04 1.77789e+04 1.70227e+02 3.43316e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62341e+04 -2.18303e+03 -2.59112e+05 5.83122e+02 -1.44195e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60470e+04 -8.81483e+04 -5.79927e+03 2.99996e+02 -1.32112e+02 Constr. rmsd 3.05269e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2190999 vol min/aver 0.306! load imb.: force 11.0% pme mesh/force 1.084 Step Time 2191000 4382.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39413e+03 2.45537e+04 1.77107e+04 1.81175e+02 3.47105e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62162e+04 -1.57017e+03 -2.59900e+05 6.59777e+02 -1.44283e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44186e+04 -8.98647e+04 -5.77694e+03 2.91280e+02 3.82628e+02 Constr. rmsd 2.87799e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2191999 vol min/aver 0.270! load imb.: force 9.6% pme mesh/force 1.083 Step Time 2192000 4384.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33154e+03 2.45115e+04 1.78560e+04 1.74342e+02 3.47817e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59986e+04 -2.41098e+03 -2.58976e+05 6.04948e+02 -1.44432e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44624e+04 -8.99695e+04 -5.65637e+03 2.91514e+02 -1.88393e+02 Constr. rmsd 2.97712e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2192999 vol min/aver 0.287! load imb.: force 8.8% pme mesh/force 1.122 Step Time 2193000 4386.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40411e+03 2.42501e+04 1.77438e+04 2.04100e+02 3.48495e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61084e+04 -2.55860e+03 -2.59185e+05 6.55084e+02 -1.44893e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45589e+04 -9.03341e+04 -5.62323e+03 2.92030e+02 5.69403e+01 Constr. rmsd 2.93107e-06 DD step 2193999 vol min/aver 0.267 load imb.: force 9.5% pme mesh/force 1.121 Step Time 2194000 4388.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50013e+03 2.40027e+04 1.78453e+04 1.97833e+02 3.49098e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60502e+04 -2.15036e+03 -2.59352e+05 6.32087e+02 -1.44783e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47796e+04 -9.00034e+04 -5.69124e+03 2.93212e+02 -1.99224e+02 Constr. rmsd 3.09468e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2194999 vol min/aver 0.255! load imb.: force 11.0% pme mesh/force 1.096 Step Time 2195000 4390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42496e+03 2.45019e+04 1.80502e+04 2.14885e+02 3.47378e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61638e+04 -2.30068e+03 -2.59355e+05 6.33689e+02 -1.44192e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48607e+04 -8.93314e+04 -5.59917e+03 2.93646e+02 -5.92223e+02 Constr. rmsd 2.89594e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2195999 vol min/aver 0.265! load imb.: force 9.5% pme mesh/force 1.102 Step Time 2196000 4392.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37148e+03 2.41893e+04 1.79471e+04 1.66848e+02 3.51655e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61069e+04 -2.72660e+03 -2.58008e+05 5.98797e+02 -1.43838e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53728e+04 -8.84653e+04 -5.58103e+03 2.96387e+02 -2.69058e+02 Constr. rmsd 3.02540e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2196999 vol min/aver 0.258! load imb.: force 11.4% pme mesh/force 1.116 Step Time 2197000 4394.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45433e+03 2.47151e+04 1.79179e+04 1.76181e+02 3.40811e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62809e+04 -2.77759e+03 -2.57903e+05 6.08864e+02 -1.43119e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53660e+04 -8.77528e+04 -5.51803e+03 2.96351e+02 -9.61111e+01 Constr. rmsd 3.01602e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2197999 vol min/aver 0.244! load imb.: force 10.7% pme mesh/force 1.212 Step Time 2198000 4396.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64703e+03 2.46517e+04 1.77763e+04 1.93143e+02 3.37437e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61374e+04 -2.06178e+03 -2.59159e+05 6.43318e+02 -1.43797e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46911e+04 -8.91059e+04 -5.52658e+03 2.92738e+02 -1.71864e+02 Constr. rmsd 2.90513e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2198999 vol min/aver 0.241! load imb.: force 13.3% pme mesh/force 1.096 Step Time 2199000 4398.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45423e+03 2.46429e+04 1.77789e+04 1.80182e+02 3.45819e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63449e+04 -2.92644e+03 -2.57829e+05 6.24180e+02 -1.43272e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56819e+04 -8.75896e+04 -5.54960e+03 2.98042e+02 3.37492e+01 Constr. rmsd 3.02937e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2199999 vol min/aver 0.249! load imb.: force 13.8% pme mesh/force 1.090 Step Time 2200000 4400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47120e+03 2.42685e+04 1.78042e+04 1.58041e+02 3.44903e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64183e+04 -2.25652e+03 -2.59046e+05 6.24172e+02 -1.44108e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56150e+04 -8.84935e+04 -5.52865e+03 2.97683e+02 5.42548e+01 Constr. rmsd 3.07579e-06 DD step 2200999 vol min/aver 0.260 load imb.: force 13.1% pme mesh/force 1.081 Step Time 2201000 4402.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60975e+03 2.41954e+04 1.76180e+04 1.68713e+02 3.38101e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64111e+04 -2.25536e+03 -2.58831e+05 6.30572e+02 -1.44072e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58092e+04 -8.82627e+04 -5.29937e+03 2.98723e+02 2.16802e+02 Constr. rmsd 2.89053e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2201999 vol min/aver 0.260! load imb.: force 7.7% pme mesh/force 1.089 Step Time 2202000 4404.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61009e+03 2.43339e+04 1.78506e+04 1.70376e+02 3.50242e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64813e+04 -2.48549e+03 -2.58677e+05 6.08324e+02 -1.43605e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57280e+04 -8.78771e+04 -5.26461e+03 2.98288e+02 2.88281e+02 Constr. rmsd 3.01103e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2202999 vol min/aver 0.271! load imb.: force 12.6% pme mesh/force 1.116 Step Time 2203000 4406.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61773e+03 2.46586e+04 1.78619e+04 1.76539e+02 3.43926e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61944e+04 -2.51522e+03 -2.58546e+05 6.37512e+02 -1.43475e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51383e+04 -8.83368e+04 -5.11095e+03 2.95132e+02 3.56826e+02 Constr. rmsd 2.94204e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2203999 vol min/aver 0.278! load imb.: force 9.5% pme mesh/force 1.090 Step Time 2204000 4408.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63287e+03 2.42387e+04 1.79040e+04 1.61997e+02 3.45753e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62581e+04 -1.82183e+03 -2.59643e+05 5.86467e+02 -1.44225e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51354e+04 -8.90899e+04 -5.07887e+03 2.95117e+02 4.84015e+02 Constr. rmsd 2.96395e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2204999 vol min/aver 0.265! load imb.: force 16.0% pme mesh/force 1.090 Step Time 2205000 4410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40003e+03 2.39027e+04 1.79511e+04 1.81635e+02 3.43832e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62104e+04 -2.02494e+03 -2.60024e+05 5.85520e+02 -1.45379e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54579e+04 -8.99208e+04 -5.17620e+03 2.96843e+02 -7.44388e+01 Constr. rmsd 3.04436e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2205999 vol min/aver 0.282! load imb.: force 9.5% pme mesh/force 1.085 Step Time 2206000 4412.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38670e+03 2.45802e+04 1.80424e+04 1.94803e+02 3.45074e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63679e+04 -2.70247e+03 -2.58790e+05 6.35836e+02 -1.43834e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50131e+04 -8.88205e+04 -5.05186e+03 2.94461e+02 -1.09099e+02 Constr. rmsd 3.13092e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2206999 vol min/aver 0.294! load imb.: force 12.2% pme mesh/force 1.049 Step Time 2207000 4414.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60025e+03 2.44341e+04 1.77199e+04 2.09119e+02 3.32885e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65791e+04 -1.55595e+03 -2.60032e+05 6.37467e+02 -1.44079e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51461e+04 -8.89331e+04 -5.11002e+03 2.95174e+02 -1.00629e+02 Constr. rmsd 2.99300e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2207999 vol min/aver 0.300! load imb.: force 11.5% pme mesh/force 1.164 Step Time 2208000 4416.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52368e+03 2.43125e+04 1.76370e+04 1.73382e+02 3.42105e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66337e+04 -2.64845e+03 -2.58855e+05 6.11748e+02 -1.44191e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46380e+04 -8.95525e+04 -4.97159e+03 2.92454e+02 -1.45258e+02 Constr. rmsd 2.88265e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2208999 vol min/aver 0.295! load imb.: force 8.1% pme mesh/force 1.116 Step Time 2209000 4418.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39631e+03 2.46157e+04 1.78791e+04 1.92331e+02 3.50001e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65626e+04 -1.58129e+03 -2.59956e+05 6.20215e+02 -1.43771e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58450e+04 -8.79261e+04 -4.87341e+03 2.98914e+02 2.95767e+02 Constr. rmsd 3.00602e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2209999 vol min/aver 0.294! load imb.: force 10.4% pme mesh/force 1.097 Step Time 2210000 4420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45386e+03 2.42985e+04 1.80009e+04 1.66766e+02 3.42211e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63927e+04 -2.19490e+03 -2.59022e+05 5.98417e+02 -1.43884e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53751e+04 -8.85085e+04 -4.99799e+03 2.96399e+02 -4.75585e+01 Constr. rmsd 3.05401e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2210999 vol min/aver 0.303! load imb.: force 10.6% pme mesh/force 1.131 Step Time 2211000 4422.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46391e+03 2.41907e+04 1.79394e+04 1.55529e+02 3.42692e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64823e+04 -2.57082e+03 -2.58709e+05 6.22011e+02 -1.43999e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50079e+04 -8.89910e+04 -5.00459e+03 2.94434e+02 2.26255e+02 Constr. rmsd 3.01600e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2211999 vol min/aver 0.292! load imb.: force 9.6% pme mesh/force 1.085 Step Time 2212000 4424.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30470e+03 2.41962e+04 1.77750e+04 1.71949e+02 3.39364e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66334e+04 -2.42845e+03 -2.59069e+05 6.36609e+02 -1.44386e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49065e+04 -8.94792e+04 -4.88935e+03 2.93891e+02 1.37820e+02 Constr. rmsd 2.96722e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2212999 vol min/aver 0.282! load imb.: force 11.5% pme mesh/force 1.126 Step Time 2213000 4426.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48927e+03 2.44323e+04 1.78473e+04 1.75644e+02 3.38394e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64971e+04 -1.34724e+03 -2.60386e+05 6.38058e+02 -1.44269e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60029e+04 -8.82664e+04 -4.84130e+03 2.99760e+02 2.77968e+02 Constr. rmsd 2.95918e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2213999 vol min/aver 0.275! load imb.: force 12.6% pme mesh/force 1.145 Step Time 2214000 4428.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63875e+03 2.44500e+04 1.78351e+04 2.10942e+02 3.28447e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66607e+04 -2.20019e+03 -2.59409e+05 6.06114e+02 -1.43923e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54847e+04 -8.84382e+04 -4.88712e+03 2.96986e+02 -6.36374e+02 Constr. rmsd 2.94488e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2214999 vol min/aver 0.272! load imb.: force 9.2% pme mesh/force 1.126 Step Time 2215000 4430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58599e+03 2.45396e+04 1.78378e+04 1.85225e+02 3.44458e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66420e+04 -2.43125e+03 -2.59435e+05 6.32419e+02 -1.43999e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53962e+04 -8.86028e+04 -4.78695e+03 2.96512e+02 -2.38684e+01 Constr. rmsd 3.10897e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2215999 vol min/aver 0.269! load imb.: force 11.8% pme mesh/force 1.115 Step Time 2216000 4432.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.75384e+03 2.45948e+04 1.77925e+04 1.63478e+02 3.34677e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66389e+04 -2.21345e+03 -2.59342e+05 6.54954e+02 -1.43610e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52517e+04 -8.83587e+04 -4.90059e+03 2.95739e+02 -2.47834e+02 Constr. rmsd 3.07853e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2216999 vol min/aver 0.273! load imb.: force 9.4% pme mesh/force 1.129 Step Time 2217000 4434.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39199e+03 2.45972e+04 1.78680e+04 1.98626e+02 3.51870e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67489e+04 -1.60914e+03 -2.60350e+05 6.44359e+02 -1.43991e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50751e+04 -8.89162e+04 -4.73271e+03 2.94794e+02 2.85767e+02 Constr. rmsd 3.01657e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2217999 vol min/aver 0.283! load imb.: force 8.0% pme mesh/force 1.127 Step Time 2218000 4436.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45127e+03 2.43196e+04 1.78721e+04 1.54144e+02 3.35491e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63641e+04 -2.31525e+03 -2.59039e+05 6.23962e+02 -1.44214e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56379e+04 -8.85763e+04 -4.73541e+03 2.97806e+02 -4.49702e+02 Constr. rmsd 3.01321e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2218999 vol min/aver 0.300! load imb.: force 7.9% pme mesh/force 1.118 Step Time 2219000 4438.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47398e+03 2.43110e+04 1.78432e+04 1.70474e+02 3.44947e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63338e+04 -2.74820e+03 -2.58045e+05 6.13642e+02 -1.43598e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54060e+04 -8.81920e+04 -4.79908e+03 2.96565e+02 -1.16072e+01 Constr. rmsd 2.97364e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2219999 vol min/aver 0.287! load imb.: force 12.9% pme mesh/force 1.113 Step Time 2220000 4440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54969e+03 2.48560e+04 1.77807e+04 1.51883e+02 3.48764e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63933e+04 -2.25444e+03 -2.58919e+05 6.06513e+02 -1.43348e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60093e+04 -8.73385e+04 -4.61616e+03 2.99794e+02 3.18316e+02 Constr. rmsd 2.97497e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2220999 vol min/aver 0.296! load imb.: force 7.6% pme mesh/force 1.124 Step Time 2221000 4442.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47144e+03 2.40016e+04 1.78673e+04 1.30686e+02 3.56754e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65172e+04 -2.40510e+03 -2.59702e+05 7.02702e+02 -1.44848e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47456e+04 -9.01027e+04 -4.45452e+03 2.93030e+02 -1.94048e+02 Constr. rmsd 2.96725e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2221999 vol min/aver 0.310! load imb.: force 9.6% pme mesh/force 1.092 Step Time 2222000 4444.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45407e+03 2.41390e+04 1.76448e+04 2.11238e+02 3.38288e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65822e+04 -2.03164e+03 -2.59962e+05 6.25149e+02 -1.44955e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45063e+04 -9.04483e+04 -4.59454e+03 2.91749e+02 2.80743e+01 Constr. rmsd 2.96172e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2222999 vol min/aver 0.282! load imb.: force 10.9% pme mesh/force 1.101 Step Time 2223000 4446.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41057e+03 2.41121e+04 1.76124e+04 1.91296e+02 3.57079e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66857e+04 -2.34540e+03 -2.59686e+05 6.15663e+02 -1.44833e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57747e+04 -8.90586e+04 -4.43728e+03 2.98538e+02 3.96820e+02 Constr. rmsd 3.00237e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2223999 vol min/aver 0.263! load imb.: force 9.3% pme mesh/force 1.140 Step Time 2224000 4448.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69933e+03 2.45014e+04 1.79633e+04 1.81186e+02 3.45894e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63379e+04 -2.61276e+03 -2.58720e+05 6.46319e+02 -1.43545e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55216e+04 -8.80232e+04 -4.44247e+03 2.97183e+02 -2.88203e+02 Constr. rmsd 3.01422e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2224999 vol min/aver 0.263! load imb.: force 10.8% pme mesh/force 1.120 Step Time 2225000 4450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52283e+03 2.38895e+04 1.77456e+04 1.61012e+02 3.51422e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64232e+04 -1.90662e+03 -2.59885e+05 6.68039e+02 -1.44867e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54936e+04 -8.93734e+04 -4.39295e+03 2.97033e+02 1.74101e+02 Constr. rmsd 3.11503e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2225999 vol min/aver 0.262! load imb.: force 9.6% pme mesh/force 1.076 Step Time 2226000 4452.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61499e+03 2.43279e+04 1.79344e+04 1.69354e+02 3.54027e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63935e+04 -2.70242e+03 -2.58600e+05 6.15673e+02 -1.43706e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50231e+04 -8.86831e+04 -4.16083e+03 2.94516e+02 2.59064e+02 Constr. rmsd 2.92678e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2226999 vol min/aver 0.243! load imb.: force 12.8% pme mesh/force 1.119 Step Time 2227000 4454.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49500e+03 2.43198e+04 1.78087e+04 1.92426e+02 3.55504e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66021e+04 -2.79374e+03 -2.58878e+05 6.17195e+02 -1.44082e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57413e+04 -8.83406e+04 -4.12497e+03 2.98359e+02 2.38555e+02 Constr. rmsd 3.01440e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2227999 vol min/aver 0.281! load imb.: force 25.1% pme mesh/force 0.924 Step Time 2228000 4456.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47245e+03 2.40792e+04 1.78064e+04 2.01889e+02 3.43756e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63456e+04 -2.91230e+03 -2.58651e+05 6.06239e+02 -1.44614e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58218e+04 -8.87922e+04 -4.17805e+03 2.98790e+02 -4.96333e+02 Constr. rmsd 3.12601e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2228999 vol min/aver 0.245! load imb.: force 9.5% pme mesh/force 1.127 Step Time 2229000 4458.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37881e+03 2.37170e+04 1.78358e+04 1.93144e+02 3.49350e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65617e+04 -2.11029e+03 -2.59942e+05 6.04827e+02 -1.45268e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45654e+04 -9.07023e+04 -4.24596e+03 2.92065e+02 -1.51042e+02 Constr. rmsd 2.85977e-06 DD step 2229999 vol min/aver 0.255 load imb.: force 13.1% pme mesh/force 1.076 Step Time 2230000 4460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43885e+03 2.40164e+04 1.76920e+04 1.63603e+02 3.45752e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66592e+04 -2.49269e+03 -2.59671e+05 6.08400e+02 -1.45128e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56743e+04 -8.94538e+04 -4.29023e+03 2.98001e+02 9.19923e+01 Constr. rmsd 3.01524e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2230999 vol min/aver 0.242! load imb.: force 9.4% pme mesh/force 1.151 Step Time 2231000 4462.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51959e+03 2.39556e+04 1.76996e+04 2.04819e+02 3.46556e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66131e+04 -1.89529e+03 -2.59720e+05 6.11446e+02 -1.44545e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53913e+04 -8.91539e+04 -4.19679e+03 2.96486e+02 5.03928e+02 Constr. rmsd 3.00755e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2231999 vol min/aver 0.247! load imb.: force 8.6% pme mesh/force 1.119 Step Time 2232000 4464.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37247e+03 2.40485e+04 1.77218e+04 1.44869e+02 3.58221e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66717e+04 -2.68960e+03 -2.58688e+05 6.11411e+02 -1.44225e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53564e+04 -8.88683e+04 -4.16698e+03 2.96299e+02 3.77098e+02 Constr. rmsd 2.95422e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2232999 vol min/aver 0.253! load imb.: force 17.0% pme mesh/force 1.055 Step Time 2233000 4466.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50226e+03 2.45318e+04 1.76732e+04 1.95066e+02 3.40153e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64025e+04 -2.17849e+03 -2.58969e+05 6.22457e+02 -1.43819e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55355e+04 -8.82833e+04 -4.11909e+03 2.97258e+02 3.25386e+02 Constr. rmsd 3.05743e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2233999 vol min/aver 0.281! load imb.: force 10.8% pme mesh/force 1.083 Step Time 2234000 4468.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58678e+03 2.39777e+04 1.78593e+04 1.67716e+02 3.40101e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64183e+04 -2.12090e+03 -2.59691e+05 6.06777e+02 -1.44794e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52039e+04 -8.95900e+04 -4.10291e+03 2.95483e+02 -6.79059e+01 Constr. rmsd 2.96528e-06 DD step 2234999 vol min/aver 0.274 load imb.: force 8.3% pme mesh/force 1.078 Step Time 2235000 4470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69289e+03 2.41900e+04 1.77418e+04 1.88913e+02 3.43080e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61722e+04 -2.22905e+03 -2.59881e+05 6.05872e+02 -1.45088e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50136e+04 -9.00742e+04 -4.11030e+03 2.94464e+02 -4.94827e+02 Constr. rmsd 2.96691e-06 DD step 2235999 vol min/aver 0.262 load imb.: force 11.3% pme mesh/force 1.107 Step Time 2236000 4472.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64316e+03 2.45612e+04 1.77295e+04 2.07741e+02 3.41913e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62676e+04 -2.14221e+03 -2.59569e+05 6.15987e+02 -1.44267e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49302e+04 -8.93371e+04 -4.10817e+03 2.94018e+02 -3.49398e+02 Constr. rmsd 3.15711e-06 DD step 2236999 vol min/aver 0.280 load imb.: force 10.2% pme mesh/force 1.107 Step Time 2237000 4474.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53288e+03 2.42565e+04 1.76161e+04 1.99764e+02 3.39135e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62202e+04 -2.71297e+03 -2.59222e+05 6.20404e+02 -1.45098e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46714e+04 -9.04264e+04 -4.04453e+03 2.92633e+02 -3.61631e+02 Constr. rmsd 2.86548e-06 DD step 2237999 vol min/aver 0.303 load imb.: force 10.1% pme mesh/force 1.134 Step Time 2238000 4476.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38548e+03 2.39467e+04 1.78940e+04 1.92626e+02 3.40887e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61857e+04 -2.35431e+03 -2.59276e+05 6.07260e+02 -1.45010e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.40318e+04 -9.09782e+04 -3.94407e+03 2.89209e+02 1.09318e+01 Constr. rmsd 3.05443e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2238999 vol min/aver 0.289! load imb.: force 10.5% pme mesh/force 1.112 Step Time 2239000 4478.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68100e+03 2.47555e+04 1.78557e+04 1.82441e+02 3.41092e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62288e+04 -2.16161e+03 -2.59028e+05 6.05405e+02 -1.43470e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50542e+04 -8.84155e+04 -3.87566e+03 2.94682e+02 2.29190e+01 Constr. rmsd 2.93107e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2239999 vol min/aver 0.279! load imb.: force 9.5% pme mesh/force 1.113 Step Time 2240000 4480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59988e+03 2.44644e+04 1.78826e+04 1.88609e+02 3.45328e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62180e+04 -1.86070e+03 -2.59363e+05 6.11203e+02 -1.43805e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50615e+04 -8.87440e+04 -3.93752e+03 2.94721e+02 -1.51323e+02 Constr. rmsd 2.96065e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2240999 vol min/aver 0.270! load imb.: force 10.3% pme mesh/force 1.099 Step Time 2241000 4482.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63798e+03 2.46063e+04 1.77726e+04 2.13575e+02 3.38350e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61731e+04 -2.40924e+03 -2.58750e+05 5.97781e+02 -1.43774e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59520e+04 -8.78222e+04 -3.78789e+03 2.99487e+02 1.70108e+02 Constr. rmsd 3.03345e-06 DD step 2241999 vol min/aver 0.268 load imb.: force 8.0% pme mesh/force 1.102 Step Time 2242000 4484.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47560e+03 2.44812e+04 1.77286e+04 1.72838e+02 3.51250e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61875e+04 -2.17345e+03 -2.58912e+05 6.21057e+02 -1.43906e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53352e+04 -8.85708e+04 -3.72075e+03 2.96186e+02 2.58300e+02 Constr. rmsd 2.99044e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2242999 vol min/aver 0.268! load imb.: force 8.7% pme mesh/force 1.135 Step Time 2243000 4486.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42861e+03 2.41175e+04 1.76823e+04 1.45854e+02 3.53798e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62006e+04 -2.14978e+03 -2.59302e+05 6.07174e+02 -1.44732e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50397e+04 -8.96925e+04 -3.69195e+03 2.94604e+02 2.03472e+02 Constr. rmsd 2.95683e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2243999 vol min/aver 0.277! load imb.: force 10.6% pme mesh/force 1.083 Step Time 2244000 4488.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66410e+03 2.43778e+04 1.80466e+04 1.93896e+02 3.43533e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59959e+04 -1.74708e+03 -2.58966e+05 5.76562e+02 -1.43423e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61816e+04 -8.72414e+04 -3.63361e+03 3.00716e+02 -1.23798e+02 Constr. rmsd 3.19645e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2244999 vol min/aver 0.268! load imb.: force 9.9% pme mesh/force 1.114 Step Time 2245000 4490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56736e+03 2.46002e+04 1.79948e+04 2.01939e+02 3.39911e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59720e+04 -2.53982e+03 -2.58825e+05 6.03119e+02 -1.44026e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49070e+04 -8.91193e+04 -3.50863e+03 2.93894e+02 -5.47037e+01 Constr. rmsd 3.00341e-06 DD step 2245999 vol min/aver 0.279 load imb.: force 10.2% pme mesh/force 1.103 Step Time 2246000 4492.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55481e+03 2.46489e+04 1.80165e+04 1.54771e+02 3.40973e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60563e+04 -2.08529e+03 -2.59185e+05 6.26682e+02 -1.43802e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54199e+04 -8.83823e+04 -3.46713e+03 2.96639e+02 -2.74380e+02 Constr. rmsd 2.97687e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2246999 vol min/aver 0.277! load imb.: force 10.1% pme mesh/force 1.096 Step Time 2247000 4494.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52328e+03 2.43267e+04 1.78649e+04 1.69732e+02 3.54620e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63321e+04 -2.13317e+03 -2.59529e+05 6.28221e+02 -1.44271e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55857e+04 -8.86854e+04 -3.44889e+03 2.97527e+02 1.56782e+02 Constr. rmsd 3.14956e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2247999 vol min/aver 0.303! load imb.: force 13.8% pme mesh/force 1.135 Step Time 2248000 4496.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57750e+03 2.45264e+04 1.78934e+04 1.62701e+02 3.46509e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59861e+04 -1.91694e+03 -2.58865e+05 6.21855e+02 -1.43549e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56964e+04 -8.78523e+04 -3.38207e+03 2.98119e+02 5.77179e+02 Constr. rmsd 3.03260e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2248999 vol min/aver 0.296! load imb.: force 7.6% pme mesh/force 1.083 Step Time 2249000 4498.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59229e+03 2.46129e+04 1.79962e+04 1.57729e+02 3.48009e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61697e+04 -2.46961e+03 -2.58662e+05 6.30413e+02 -1.43492e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51092e+04 -8.83830e+04 -3.40109e+03 2.94976e+02 1.40240e+02 Constr. rmsd 2.88972e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2249999 vol min/aver 0.297! load imb.: force 9.1% pme mesh/force 1.144 Step Time 2250000 4500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42393e+03 2.44063e+04 1.80687e+04 2.31660e+02 3.37812e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62614e+04 -2.07106e+03 -2.59294e+05 6.25597e+02 -1.43969e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50733e+04 -8.88961e+04 -3.40049e+03 2.94784e+02 2.42853e+02 Constr. rmsd 2.79385e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2250999 vol min/aver 0.303! load imb.: force 10.4% pme mesh/force 1.104 Step Time 2251000 4502.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43425e+03 2.43228e+04 1.79493e+04 1.93876e+02 3.45516e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62902e+04 -2.91822e+03 -2.58349e+05 6.11389e+02 -1.44010e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47518e+04 -8.92583e+04 -3.43498e+03 2.93063e+02 1.12403e+02 Constr. rmsd 2.98261e-06 DD step 2251999 vol min/aver 0.313 load imb.: force 7.7% pme mesh/force 1.064 Step Time 2252000 4504.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60642e+03 2.42945e+04 1.79479e+04 1.66435e+02 3.36689e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63213e+04 -2.30036e+03 -2.59018e+05 6.44483e+02 -1.43970e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50335e+04 -8.89366e+04 -3.35219e+03 2.94571e+02 -3.31108e+02 Constr. rmsd 3.13605e-06 DD step 2252999 vol min/aver 0.294 load imb.: force 8.4% pme mesh/force 1.095 Step Time 2253000 4506.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42937e+03 2.41335e+04 1.77989e+04 2.08688e+02 3.39962e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61230e+04 -2.90103e+03 -2.58035e+05 6.20471e+02 -1.44223e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55437e+04 -8.86790e+04 -3.26156e+03 2.97302e+02 -1.41029e+02 Constr. rmsd 2.98977e-06 DD step 2253999 vol min/aver 0.277 load imb.: force 11.6% pme mesh/force 1.116 Step Time 2254000 4508.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48829e+03 2.42458e+04 1.77138e+04 1.71259e+02 3.42628e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62300e+04 -2.50434e+03 -2.59095e+05 5.99343e+02 -1.44724e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57893e+04 -8.89347e+04 -3.27295e+03 2.98617e+02 6.15610e+01 Constr. rmsd 3.10516e-06 DD step 2254999 vol min/aver 0.286 load imb.: force 9.9% pme mesh/force 1.105 Step Time 2255000 4510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53982e+03 2.44001e+04 1.78394e+04 1.75992e+02 3.33550e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60844e+04 -2.37214e+03 -2.59040e+05 6.17539e+02 -1.44419e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48242e+04 -8.95953e+04 -3.12125e+03 2.93450e+02 -9.71170e+01 Constr. rmsd 3.01340e-06 DD step 2255999 vol min/aver 0.285 load imb.: force 10.7% pme mesh/force 1.129 Step Time 2256000 4512.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24509e+03 2.43569e+04 1.77925e+04 1.86559e+02 3.45534e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62999e+04 -2.17932e+03 -2.60208e+05 5.94136e+02 -1.45457e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49795e+04 -9.04775e+04 -2.93232e+03 2.94282e+02 2.74120e+02 Constr. rmsd 2.93837e-06 DD step 2256999 vol min/aver 0.284 load imb.: force 12.2% pme mesh/force 1.102 Step Time 2257000 4514.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49577e+03 2.44322e+04 1.78134e+04 1.91362e+02 3.50274e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61051e+04 -2.54381e+03 -2.58979e+05 6.27264e+02 -1.44355e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55535e+04 -8.88015e+04 -2.95518e+03 2.97354e+02 3.73294e+02 Constr. rmsd 2.88011e-06 DD step 2257999 vol min/aver 0.295 load imb.: force 12.0% pme mesh/force 1.075 Step Time 2258000 4516.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40564e+03 2.44882e+04 1.78318e+04 1.95131e+02 3.40650e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62649e+04 -2.23834e+03 -2.59366e+05 6.09619e+02 -1.44403e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51594e+04 -8.92432e+04 -3.02375e+03 2.95245e+02 -8.31362e+00 Constr. rmsd 2.99886e-06 DD step 2258999 vol min/aver 0.301 load imb.: force 9.9% pme mesh/force 1.067 Step Time 2259000 4518.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39172e+03 2.43144e+04 1.78816e+04 1.57349e+02 3.36562e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61540e+04 -2.31169e+03 -2.59158e+05 6.29432e+02 -1.44576e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52049e+04 -8.93707e+04 -2.88444e+03 2.95488e+02 -7.66925e+01 Constr. rmsd 2.92012e-06 DD step 2259999 vol min/aver 0.292 load imb.: force 11.0% pme mesh/force 1.108 Step Time 2260000 4520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43738e+03 2.46087e+04 1.80029e+04 2.09704e+02 3.42976e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59331e+04 -2.08926e+03 -2.59163e+05 6.41462e+02 -1.43989e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53824e+04 -8.86067e+04 -2.64622e+03 2.96439e+02 4.93629e+02 Constr. rmsd 3.13259e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2260999 vol min/aver 0.297! load imb.: force 8.9% pme mesh/force 1.063 Step Time 2261000 4522.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32634e+03 2.43971e+04 1.79771e+04 1.45427e+02 3.51159e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62556e+04 -1.88053e+03 -2.60068e+05 6.20214e+02 -1.44715e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58806e+04 -8.88348e+04 -2.72966e+03 2.99105e+02 6.17429e+02 Constr. rmsd 3.02688e-06 DD step 2261999 vol min/aver 0.300 load imb.: force 9.0% pme mesh/force 1.085 Step Time 2262000 4524.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33325e+03 2.46509e+04 1.80802e+04 1.92631e+02 3.46098e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58970e+04 -2.39418e+03 -2.59211e+05 6.25026e+02 -1.44366e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54728e+04 -8.88929e+04 -2.76832e+03 2.96922e+02 5.47469e+02 Constr. rmsd 2.99176e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2262999 vol min/aver 0.290! load imb.: force 11.0% pme mesh/force 1.095 Step Time 2263000 4526.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33127e+03 2.43371e+04 1.78368e+04 1.98551e+02 3.55565e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58770e+04 -2.15323e+03 -2.58883e+05 6.34732e+02 -1.44265e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57214e+04 -8.85434e+04 -2.69921e+03 2.98253e+02 3.54589e+01 Constr. rmsd 3.15561e-06 DD step 2263999 vol min/aver 0.280 load imb.: force 11.6% pme mesh/force 1.088 Step Time 2264000 4528.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40407e+03 2.44477e+04 1.79589e+04 1.49131e+02 3.47427e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59725e+04 -3.05336e+03 -2.58896e+05 5.89054e+02 -1.44953e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57804e+04 -8.91730e+04 -2.60106e+03 2.98569e+02 1.37508e+02 Constr. rmsd 3.14394e-06 DD step 2264999 vol min/aver 0.291 load imb.: force 10.0% pme mesh/force 1.095 Step Time 2265000 4530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46131e+03 2.45237e+04 1.79010e+04 1.66577e+02 3.39996e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59348e+04 -2.05058e+03 -2.59930e+05 6.13522e+02 -1.44979e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44024e+04 -9.05770e+04 -2.64891e+03 2.91193e+02 1.51440e+02 Constr. rmsd 2.80471e-06 DD step 2265999 vol min/aver 0.294 load imb.: force 13.2% pme mesh/force 1.079 Step Time 2266000 4532.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42741e+03 2.44430e+04 1.76643e+04 2.09410e+02 3.35663e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58293e+04 -1.63336e+03 -2.60310e+05 6.12965e+02 -1.45401e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49470e+04 -9.04538e+04 -2.65851e+03 2.94108e+02 3.66190e+02 Constr. rmsd 3.07286e-06 DD step 2266999 vol min/aver 0.261 load imb.: force 12.3% pme mesh/force 1.070 Step Time 2267000 4534.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35286e+03 2.43184e+04 1.78098e+04 2.41668e+02 3.50842e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61904e+04 -1.85734e+03 -2.59726e+05 6.06641e+02 -1.44555e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52975e+04 -8.92575e+04 -2.66134e+03 2.95984e+02 4.15033e+02 Constr. rmsd 3.12105e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2267999 vol min/aver 0.276! load imb.: force 9.4% pme mesh/force 1.106 Step Time 2268000 4536.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58086e+03 2.42653e+04 1.78490e+04 2.00715e+02 3.47260e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61876e+04 -2.74908e+03 -2.58994e+05 5.91707e+02 -1.44595e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56251e+04 -8.89698e+04 -2.64274e+03 2.97737e+02 -4.01308e+02 Constr. rmsd 3.03378e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2268999 vol min/aver 0.277! load imb.: force 15.3% pme mesh/force 1.104 Step Time 2269000 4538.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69875e+03 2.47397e+04 1.80226e+04 2.39552e+02 3.31740e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59264e+04 -2.99479e+03 -2.57969e+05 6.51723e+02 -1.43368e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54044e+04 -8.79636e+04 -2.60444e+03 2.96556e+02 -5.87620e+02 Constr. rmsd 2.95101e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2269999 vol min/aver 0.285! load imb.: force 12.7% pme mesh/force 1.065 Step Time 2270000 4540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41600e+03 2.45946e+04 1.76516e+04 2.03667e+02 3.42723e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59254e+04 -1.77234e+03 -2.58833e+05 5.79321e+02 -1.43808e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54908e+04 -8.83168e+04 -2.67444e+03 2.97019e+02 8.97534e+02 Constr. rmsd 2.99131e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2270999 vol min/aver 0.302! load imb.: force 10.4% pme mesh/force 1.095 Step Time 2271000 4542.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52259e+03 2.47390e+04 1.76854e+04 1.64399e+02 3.36426e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59892e+04 -1.97488e+03 -2.58890e+05 6.71679e+02 -1.43728e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59881e+04 -8.77398e+04 -2.74016e+03 2.99681e+02 -1.06393e+01 Constr. rmsd 3.04466e-06 DD step 2271999 vol min/aver 0.288 load imb.: force 12.7% pme mesh/force 1.124 Step Time 2272000 4544.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43487e+03 2.45067e+04 1.78107e+04 1.93544e+02 3.46905e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60926e+04 -2.27695e+03 -2.58182e+05 6.04808e+02 -1.43347e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54320e+04 -8.79151e+04 -2.67050e+03 2.96704e+02 3.55743e+02 Constr. rmsd 3.02976e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2272999 vol min/aver 0.305! load imb.: force 8.7% pme mesh/force 1.080 Step Time 2273000 4546.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50224e+03 2.45672e+04 1.77480e+04 2.04737e+02 3.40372e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58310e+04 -2.05258e+03 -2.58572e+05 6.13307e+02 -1.43754e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57389e+04 -8.80150e+04 -2.51544e+03 2.98347e+02 -8.70504e+01 Constr. rmsd 3.05687e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2273999 vol min/aver 0.306! load imb.: force 13.4% pme mesh/force 1.086 Step Time 2274000 4548.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39887e+03 2.45200e+04 1.78299e+04 1.66711e+02 3.41992e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61772e+04 -2.97944e+03 -2.57647e+05 6.38827e+02 -1.43475e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53866e+04 -8.80881e+04 -2.44594e+03 2.96461e+02 -6.35328e+01 Constr. rmsd 2.97927e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2274999 vol min/aver 0.304! load imb.: force 10.6% pme mesh/force 1.089 Step Time 2275000 4550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45484e+03 2.45150e+04 1.77893e+04 1.88134e+02 3.46700e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61190e+04 -2.84356e+03 -2.57809e+05 6.22787e+02 -1.43497e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61295e+04 -8.73673e+04 -2.52506e+03 3.00437e+02 1.55896e+02 Constr. rmsd 3.04611e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2275999 vol min/aver 0.301! load imb.: force 14.1% pme mesh/force 1.099 Step Time 2276000 4552.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52738e+03 2.41917e+04 1.79327e+04 1.72641e+02 3.34615e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61259e+04 -2.13091e+03 -2.59278e+05 5.81207e+02 -1.44531e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53626e+04 -8.91684e+04 -2.39136e+03 2.96332e+02 6.23827e+01 Constr. rmsd 3.02891e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2276999 vol min/aver 0.306! load imb.: force 9.0% pme mesh/force 1.080 Step Time 2277000 4554.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29312e+03 2.46652e+04 1.78239e+04 1.74594e+02 3.33563e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59932e+04 -2.15489e+03 -2.58697e+05 5.97211e+02 -1.43969e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54917e+04 -8.84777e+04 -2.29698e+03 2.97024e+02 -4.91435e+01 Constr. rmsd 3.02898e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2277999 vol min/aver 0.291! load imb.: force 10.0% pme mesh/force 1.108 Step Time 2278000 4556.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47839e+03 2.47975e+04 1.78779e+04 1.92332e+02 3.43606e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58839e+04 -2.16018e+03 -2.58978e+05 5.95301e+02 -1.43877e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49960e+04 -8.88812e+04 -2.29632e+03 2.94370e+02 1.55595e+02 Constr. rmsd 2.98563e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2278999 vol min/aver 0.295! load imb.: force 8.7% pme mesh/force 1.100 Step Time 2279000 4558.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52447e+03 2.42174e+04 1.78276e+04 1.57221e+02 3.48364e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61368e+04 -2.18106e+03 -2.58502e+05 5.85739e+02 -1.43750e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56051e+04 -8.81453e+04 -2.29076e+03 2.97630e+02 -3.20944e+01 Constr. rmsd 2.99685e-06 DD step 2279999 vol min/aver 0.276 load imb.: force 11.5% pme mesh/force 1.074 Step Time 2280000 4560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39548e+03 2.38159e+04 1.77743e+04 1.82640e+02 3.39891e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60854e+04 -2.10365e+03 -2.59550e+05 6.13251e+02 -1.45387e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55422e+04 -8.98450e+04 -2.26959e+03 2.97294e+02 1.42374e+02 Constr. rmsd 3.00209e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2280999 vol min/aver 0.281! load imb.: force 20.9% pme mesh/force 1.012 Step Time 2281000 4562.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56367e+03 2.44447e+04 1.77440e+04 1.79401e+02 3.37808e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62277e+04 -2.46046e+03 -2.59210e+05 5.91325e+02 -1.44541e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62657e+04 -8.82757e+04 -2.23123e+03 3.01166e+02 6.30402e+00 Constr. rmsd 3.05919e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2281999 vol min/aver 0.283! load imb.: force 13.7% pme mesh/force 1.114 Step Time 2282000 4564.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37965e+03 2.47417e+04 1.81496e+04 1.69253e+02 3.49549e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60109e+04 -1.79873e+03 -2.59632e+05 6.34875e+02 -1.43849e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55165e+04 -8.83324e+04 -2.27190e+03 2.97156e+02 2.70288e+02 Constr. rmsd 3.05825e-06 DD step 2282999 vol min/aver 0.279 load imb.: force 9.3% pme mesh/force 1.112 Step Time 2283000 4566.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71455e+03 2.47187e+04 1.79032e+04 1.89782e+02 3.48076e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64036e+04 -2.25370e+03 -2.58601e+05 6.23281e+02 -1.42821e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50061e+04 -8.78151e+04 -2.30597e+03 2.94424e+02 -6.30651e+02 Constr. rmsd 2.98687e-06 DD step 2283999 vol min/aver 0.270 load imb.: force 12.5% pme mesh/force 1.108 Step Time 2284000 4568.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44578e+03 2.45913e+04 1.79541e+04 1.74906e+02 3.42702e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62443e+04 -2.53730e+03 -2.58733e+05 6.27939e+02 -1.43805e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59459e+04 -8.78592e+04 -2.15278e+03 2.99454e+02 -4.22902e+02 Constr. rmsd 3.06543e-06 DD step 2284999 vol min/aver 0.261 load imb.: force 10.4% pme mesh/force 1.116 Step Time 2285000 4570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40965e+03 2.41598e+04 1.79652e+04 1.98807e+02 3.43901e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63808e+04 -2.68412e+03 -2.58755e+05 6.09490e+02 -1.44276e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55938e+04 -8.86824e+04 -2.02448e+03 2.97570e+02 9.09535e+01 Constr. rmsd 3.08761e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2285999 vol min/aver 0.285! load imb.: force 8.4% pme mesh/force 1.093 Step Time 2286000 4572.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49919e+03 2.44195e+04 1.79391e+04 1.53970e+02 3.58350e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63166e+04 -3.10779e+03 -2.57538e+05 6.17468e+02 -1.43117e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60270e+04 -8.70896e+04 -1.95362e+03 2.99889e+02 3.51066e+01 Constr. rmsd 3.17360e-06 DD step 2286999 vol min/aver 0.288 load imb.: force 9.7% pme mesh/force 1.065 Step Time 2287000 4574.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31098e+03 2.42093e+04 1.75663e+04 1.59537e+02 3.44874e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61150e+04 -2.57695e+03 -2.58544e+05 5.75714e+02 -1.44735e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61984e+04 -8.85370e+04 -1.87924e+03 3.00806e+02 4.61346e+02 Constr. rmsd 2.95022e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2287999 vol min/aver 0.294! load imb.: force 7.8% pme mesh/force 1.068 Step Time 2288000 4576.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49737e+03 2.43963e+04 1.78244e+04 2.00208e+02 3.41663e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60504e+04 -2.84402e+03 -2.57972e+05 6.15312e+02 -1.43815e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47354e+04 -8.90797e+04 -1.94442e+03 2.92976e+02 -4.72491e+02 Constr. rmsd 2.96830e-06 DD step 2288999 vol min/aver 0.291 load imb.: force 9.0% pme mesh/force 1.194 Step Time 2289000 4578.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43977e+03 2.40972e+04 1.79179e+04 1.92895e+02 3.49346e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58922e+04 -3.15896e+03 -2.58018e+05 6.13415e+02 -1.44530e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52206e+04 -8.93096e+04 -1.93873e+03 2.95573e+02 9.63514e+01 Constr. rmsd 2.96239e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2289999 vol min/aver 0.298! load imb.: force 9.1% pme mesh/force 1.114 Step Time 2290000 4580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55398e+03 2.43916e+04 1.79139e+04 1.84765e+02 3.49859e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59745e+04 -3.16912e+03 -2.57487e+05 6.30168e+02 -1.43508e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50870e+04 -8.84214e+04 -1.68572e+03 2.94857e+02 -4.22227e+01 Constr. rmsd 3.03757e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2290999 vol min/aver 0.298! load imb.: force 8.3% pme mesh/force 1.101 Step Time 2291000 4582.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57098e+03 2.44423e+04 1.77259e+04 1.80286e+02 3.36011e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57611e+04 -2.23625e+03 -2.58430e+05 6.35940e+02 -1.43989e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52770e+04 -8.87122e+04 -1.71400e+03 2.95874e+02 1.85163e+02 Constr. rmsd 3.00647e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2291999 vol min/aver 0.305! load imb.: force 11.3% pme mesh/force 1.130 Step Time 2292000 4584.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45914e+03 2.42952e+04 1.80470e+04 1.77394e+02 3.52213e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58625e+04 -2.49428e+03 -2.58502e+05 6.11187e+02 -1.44022e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53531e+04 -8.86687e+04 -1.67602e+03 2.96281e+02 6.05126e+01 Constr. rmsd 3.05212e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2292999 vol min/aver 0.304! load imb.: force 8.5% pme mesh/force 1.082 Step Time 2293000 4586.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48466e+03 2.40497e+04 1.78423e+04 1.83103e+02 3.52879e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57602e+04 -2.48768e+03 -2.59216e+05 6.38825e+02 -1.45216e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55593e+04 -8.96569e+04 -1.58433e+03 2.97385e+02 -6.49439e+01 Constr. rmsd 3.02247e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2293999 vol min/aver 0.288! load imb.: force 10.6% pme mesh/force 1.107 Step Time 2294000 4588.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61660e+03 2.43821e+04 1.80607e+04 2.02963e+02 3.47106e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58763e+04 -2.14390e+03 -2.59352e+05 6.36597e+02 -1.44249e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55301e+04 -8.87192e+04 -1.70009e+03 2.97229e+02 3.00195e+02 Constr. rmsd 3.00656e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2294999 vol min/aver 0.292! load imb.: force 8.0% pme mesh/force 1.104 Step Time 2295000 4590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65048e+03 2.43166e+04 1.79327e+04 2.45230e+02 3.50311e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57957e+04 -2.20756e+03 -2.58236e+05 6.57485e+02 -1.43342e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57034e+04 -8.76383e+04 -1.83822e+03 2.98157e+02 -1.77198e+02 Constr. rmsd 3.13609e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2295999 vol min/aver 0.305! load imb.: force 9.9% pme mesh/force 1.061 Step Time 2296000 4592.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.73269e+03 2.46907e+04 1.77628e+04 2.13259e+02 3.33972e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59295e+04 -1.63029e+03 -2.58652e+05 6.62185e+02 -1.42951e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45238e+04 -8.84274e+04 -1.77407e+03 2.91842e+02 -1.95739e+01 Constr. rmsd 2.91313e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2296999 vol min/aver 0.305! load imb.: force 11.3% pme mesh/force 1.116 Step Time 2297000 4594.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30786e+03 2.45351e+04 1.79237e+04 1.61858e+02 3.46701e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58150e+04 -2.63029e+03 -2.58055e+05 6.34531e+02 -1.43840e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55506e+04 -8.82895e+04 -1.68951e+03 2.97339e+02 4.85706e+01 Constr. rmsd 3.16500e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2297999 vol min/aver 0.300! load imb.: force 8.4% pme mesh/force 1.112 Step Time 2298000 4596.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61593e+03 2.47327e+04 1.77715e+04 2.46093e+02 3.35688e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59188e+04 -2.19026e+03 -2.58656e+05 6.00898e+02 -1.43604e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48772e+04 -8.87264e+04 -1.58330e+03 2.93734e+02 -2.04542e+02 Constr. rmsd 2.98211e-06 DD step 2298999 vol min/aver 0.302 load imb.: force 10.3% pme mesh/force 1.136 Step Time 2299000 4598.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48464e+03 2.47112e+04 1.77599e+04 2.03929e+02 3.42116e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59248e+04 -2.72471e+03 -2.58106e+05 5.81703e+02 -1.43743e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53476e+04 -8.83959e+04 -1.52059e+03 2.96252e+02 3.70334e+02 Constr. rmsd 2.97519e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2299999 vol min/aver 0.301! load imb.: force 10.5% pme mesh/force 1.076 Step Time 2300000 4600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68883e+03 2.44022e+04 1.78674e+04 2.24146e+02 3.39340e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60534e+04 -2.23218e+03 -2.58532e+05 5.99115e+02 -1.43536e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53162e+04 -8.82195e+04 -1.43930e+03 2.96084e+02 -4.37307e+02 Constr. rmsd 2.92489e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2300999 vol min/aver 0.318! load imb.: force 9.3% pme mesh/force 1.148 Step Time 2301000 4602.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38565e+03 2.45513e+04 1.77745e+04 2.09866e+02 3.42808e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59288e+04 -2.91266e+03 -2.58024e+05 6.18998e+02 -1.44040e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64339e+04 -8.76056e+04 -1.46918e+03 3.02067e+02 2.94251e+01 Constr. rmsd 3.07581e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2301999 vol min/aver 0.302! load imb.: force 9.4% pme mesh/force 1.115 Step Time 2302000 4604.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62608e+03 2.42255e+04 1.79292e+04 1.84283e+02 3.40084e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58218e+04 -1.97120e+03 -2.59199e+05 6.41551e+02 -1.44341e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57881e+04 -8.85531e+04 -1.42257e+03 2.98610e+02 -3.69127e+02 Constr. rmsd 3.14676e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2302999 vol min/aver 0.297! load imb.: force 9.7% pme mesh/force 1.076 Step Time 2303000 4606.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50872e+03 2.42304e+04 1.78459e+04 1.59357e+02 3.63710e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60732e+04 -2.99158e+03 -2.58502e+05 6.07197e+02 -1.44432e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53316e+04 -8.91000e+04 -1.23045e+03 2.96167e+02 -8.76393e+01 Constr. rmsd 3.02016e-06 DD step 2303999 vol min/aver 0.294 load imb.: force 10.0% pme mesh/force 1.122 Step Time 2304000 4608.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.76236e+03 2.45435e+04 1.77386e+04 1.94670e+02 3.43473e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58579e+04 -2.67282e+03 -2.58407e+05 5.97427e+02 -1.43951e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51901e+04 -8.87611e+04 -1.27331e+03 2.95409e+02 1.51892e+02 Constr. rmsd 2.94760e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2304999 vol min/aver 0.279! load imb.: force 13.1% pme mesh/force 1.104 Step Time 2305000 4610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40172e+03 2.38399e+04 1.80745e+04 1.82839e+02 3.38222e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56648e+04 -2.09543e+03 -2.59336e+05 6.06717e+02 -1.45279e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51851e+04 -9.00939e+04 -1.32624e+03 2.95382e+02 -2.41470e+02 Constr. rmsd 2.97050e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2305999 vol min/aver 0.288! load imb.: force 10.2% pme mesh/force 1.151 Step Time 2306000 4612.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44268e+03 2.37968e+04 1.79144e+04 1.66350e+02 3.41253e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57570e+04 -2.35668e+03 -2.59120e+05 6.09689e+02 -1.45377e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45147e+04 -9.08624e+04 -1.13513e+03 2.91794e+02 -3.14957e+02 Constr. rmsd 3.20927e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2306999 vol min/aver 0.285! load imb.: force 9.7% pme mesh/force 1.049 Step Time 2307000 4614.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39853e+03 2.45484e+04 1.78468e+04 1.89596e+02 3.40811e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54681e+04 -2.38617e+03 -2.59581e+05 5.79435e+02 -1.45529e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50515e+04 -9.04771e+04 -1.04138e+03 2.94667e+02 2.58156e+02 Constr. rmsd 3.01627e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2307999 vol min/aver 0.274! load imb.: force 10.8% pme mesh/force 1.100 Step Time 2308000 4616.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39894e+03 2.45972e+04 1.80159e+04 1.95350e+02 3.43804e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59706e+04 -2.33333e+03 -2.58870e+05 5.75291e+02 -1.44012e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55078e+04 -8.85037e+04 -1.11266e+03 2.97110e+02 3.44818e+02 Constr. rmsd 3.06109e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2308999 vol min/aver 0.301! load imb.: force 8.1% pme mesh/force 1.118 Step Time 2309000 4618.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44111e+03 2.46567e+04 1.79024e+04 1.79272e+02 3.47479e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60336e+04 -2.28445e+03 -2.59325e+05 6.15255e+02 -1.44307e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55252e+04 -8.87813e+04 -1.07218e+03 2.97203e+02 -1.02169e+02 Constr. rmsd 2.99041e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2309999 vol min/aver 0.309! load imb.: force 11.3% pme mesh/force 1.106 Step Time 2310000 4620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68712e+03 2.43867e+04 1.77592e+04 1.81006e+02 3.38070e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58907e+04 -1.48813e+03 -2.60347e+05 6.02990e+02 -1.44946e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49064e+04 -9.00400e+04 -1.01622e+03 2.93890e+02 -1.60692e+02 Constr. rmsd 2.93092e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2310999 vol min/aver 0.308! load imb.: force 11.0% pme mesh/force 1.077 Step Time 2311000 4622.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51306e+03 2.41056e+04 1.77632e+04 1.52560e+02 3.52203e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59679e+04 -1.94333e+03 -2.58919e+05 5.96337e+02 -1.44242e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47785e+04 -8.94633e+04 -1.12644e+03 2.93206e+02 5.04179e+01 Constr. rmsd 2.88451e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2311999 vol min/aver 0.295! load imb.: force 10.0% pme mesh/force 1.166 Step Time 2312000 4624.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46981e+03 2.43472e+04 1.77837e+04 1.49737e+02 3.47526e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61249e+04 -2.14474e+03 -2.59530e+05 6.61189e+02 -1.44663e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48741e+04 -8.97887e+04 -1.03955e+03 2.93718e+02 -2.30262e+02 Constr. rmsd 3.11491e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2312999 vol min/aver 0.286! load imb.: force 12.4% pme mesh/force 1.103 Step Time 2313000 4626.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43405e+03 2.42111e+04 1.79762e+04 1.93462e+02 3.39483e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60274e+04 -2.18150e+03 -2.59199e+05 5.72133e+02 -1.44571e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55254e+04 -8.90456e+04 -1.11781e+03 2.97204e+02 -1.57597e+01 Constr. rmsd 3.03963e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2313999 vol min/aver 0.284! load imb.: force 7.8% pme mesh/force 1.106 Step Time 2314000 4628.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53640e+03 2.43090e+04 1.77013e+04 2.22168e+02 3.48773e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61079e+04 -2.58126e+03 -2.58624e+05 6.02205e+02 -1.44238e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48943e+04 -8.93442e+04 -1.03536e+03 2.93826e+02 -1.78627e+02 Constr. rmsd 3.05346e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2314999 vol min/aver 0.274! load imb.: force 11.7% pme mesh/force 1.068 Step Time 2315000 4630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41939e+03 2.42495e+04 1.78636e+04 1.80473e+02 3.42829e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63381e+04 -1.94038e+03 -2.59386e+05 6.51139e+02 -1.44195e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52100e+04 -8.89853e+04 -1.07488e+03 2.95516e+02 2.56314e+02 Constr. rmsd 3.11640e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2315999 vol min/aver 0.285! load imb.: force 10.5% pme mesh/force 1.119 Step Time 2316000 4632.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40283e+03 2.44686e+04 1.81005e+04 1.93935e+02 3.47900e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61951e+04 -2.91209e+03 -2.58378e+05 6.22881e+02 -1.43827e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58816e+04 -8.79456e+04 -1.17269e+03 2.99110e+02 -5.69021e+02 Constr. rmsd 2.99788e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2316999 vol min/aver 0.282! load imb.: force 8.9% pme mesh/force 1.131 Step Time 2317000 4634.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43439e+03 2.41868e+04 1.77463e+04 2.07731e+02 3.39525e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60476e+04 -1.92711e+03 -2.58999e+05 6.14990e+02 -1.44293e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54394e+04 -8.88539e+04 -9.13875e+02 2.96744e+02 -2.11825e+02 Constr. rmsd 3.03950e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2317999 vol min/aver 0.284! load imb.: force 11.6% pme mesh/force 1.085 Step Time 2318000 4636.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66656e+03 2.42286e+04 1.78079e+04 1.93847e+02 3.41585e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61180e+04 -3.09356e+03 -2.57918e+05 6.34416e+02 -1.43946e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60538e+04 -8.78924e+04 -8.11000e+02 3.00032e+02 -3.58575e+02 Constr. rmsd 2.99819e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2318999 vol min/aver 0.282! load imb.: force 9.7% pme mesh/force 1.140 Step Time 2319000 4638.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58578e+03 2.43651e+04 1.81349e+04 1.62384e+02 3.40095e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61977e+04 -2.95454e+03 -2.57867e+05 6.08244e+02 -1.43367e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56313e+04 -8.77355e+04 -7.80781e+02 2.97771e+02 -6.18201e+02 Constr. rmsd 3.00440e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2319999 vol min/aver 0.292! load imb.: force 9.6% pme mesh/force 1.114 Step Time 2320000 4640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46146e+03 2.43529e+04 1.80388e+04 1.63060e+02 3.45760e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60108e+04 -2.47826e+03 -2.58475e+05 6.02754e+02 -1.43866e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62034e+04 -8.76629e+04 -8.08117e+02 3.00833e+02 8.06139e+01 Constr. rmsd 2.99639e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2320999 vol min/aver 0.277! load imb.: force 9.3% pme mesh/force 1.068 Step Time 2321000 4642.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45715e+03 2.43946e+04 1.80090e+04 1.82480e+02 3.40644e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61419e+04 -2.21377e+03 -2.58881e+05 5.98094e+02 -1.43905e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50231e+04 -8.88820e+04 -6.21938e+02 2.94515e+02 -3.54297e+02 Constr. rmsd 3.10181e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2321999 vol min/aver 0.253! load imb.: force 10.8% pme mesh/force 1.136 Step Time 2322000 4644.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48016e+03 2.40157e+04 1.79644e+04 2.33874e+02 3.49230e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63505e+04 -2.04601e+03 -2.59549e+05 5.87464e+02 -1.44471e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56019e+04 -8.88690e+04 -6.95719e+02 2.97613e+02 7.30438e+01 Constr. rmsd 3.09301e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2322999 vol min/aver 0.227! load imb.: force 10.5% pme mesh/force 1.158 Step Time 2323000 4646.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43205e+03 2.44196e+04 1.80216e+04 1.93374e+02 3.44567e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60447e+04 -2.03321e+03 -2.59466e+05 6.00583e+02 -1.44342e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53086e+04 -8.90331e+04 -5.39266e+02 2.96043e+02 1.53003e+02 Constr. rmsd 2.92893e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2323999 vol min/aver 0.242! load imb.: force 11.3% pme mesh/force 1.151 Step Time 2324000 4648.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37655e+03 2.43041e+04 1.78272e+04 2.16883e+02 3.54373e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61188e+04 -2.54790e+03 -2.58115e+05 6.26674e+02 -1.43649e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43350e+04 -8.93138e+04 -5.89344e+02 2.90832e+02 2.40635e+02 Constr. rmsd 2.87342e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2324999 vol min/aver 0.247! load imb.: force 11.1% pme mesh/force 1.102 Step Time 2325000 4650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52349e+03 2.47557e+04 1.79713e+04 1.84975e+02 3.33243e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59913e+04 -2.00040e+03 -2.59047e+05 6.44317e+02 -1.43644e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54714e+04 -8.81721e+04 -4.13234e+02 2.96915e+02 -6.07593e+01 Constr. rmsd 2.96592e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2325999 vol min/aver 0.266! load imb.: force 7.6% pme mesh/force 1.081 Step Time 2326000 4652.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48453e+03 2.46681e+04 1.78568e+04 1.90635e+02 3.38871e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60036e+04 -2.03649e+03 -2.58810e+05 6.32763e+02 -1.43621e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57357e+04 -8.78851e+04 -3.95133e+02 2.98330e+02 3.30211e+02 Constr. rmsd 3.01278e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2326999 vol min/aver 0.274! load imb.: force 10.2% pme mesh/force 1.086 Step Time 2327000 4654.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49438e+03 2.43650e+04 1.79777e+04 1.61012e+02 3.40796e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62081e+04 -2.89256e+03 -2.58066e+05 5.94455e+02 -1.43750e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57075e+04 -8.80420e+04 -4.81094e+02 2.98179e+02 -4.46343e+02 Constr. rmsd 3.04041e-06 DD step 2327999 vol min/aver 0.254 load imb.: force 9.3% pme mesh/force 1.128 Step Time 2328000 4656.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64464e+03 2.43053e+04 1.79597e+04 2.05080e+02 3.40989e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61788e+04 -2.11988e+03 -2.58251e+05 6.30568e+02 -1.43037e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52852e+04 -8.77515e+04 -3.36492e+02 2.95918e+02 1.93498e+02 Constr. rmsd 3.06095e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2328999 vol min/aver 0.268! load imb.: force 8.9% pme mesh/force 1.094 Step Time 2329000 4658.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62563e+03 2.45411e+04 1.80971e+04 1.39542e+02 3.46494e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60822e+04 -2.17367e+03 -2.59380e+05 6.28531e+02 -1.43974e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53768e+04 -8.85975e+04 -2.51484e+02 2.96408e+02 8.97892e+01 Constr. rmsd 2.90349e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2329999 vol min/aver 0.271! load imb.: force 8.6% pme mesh/force 1.106 Step Time 2330000 4660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60931e+03 2.43562e+04 1.79858e+04 1.46018e+02 3.51427e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61683e+04 -1.86118e+03 -2.59389e+05 6.12188e+02 -1.43858e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58148e+04 -8.80436e+04 -1.85719e+02 2.98753e+02 5.54430e+02 Constr. rmsd 2.81450e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2330999 vol min/aver 0.268! load imb.: force 8.7% pme mesh/force 1.090 Step Time 2331000 4662.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57046e+03 2.45234e+04 1.79102e+04 1.58001e+02 3.41586e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60908e+04 -2.23680e+03 -2.59085e+05 6.41921e+02 -1.44011e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52571e+04 -8.87542e+04 -1.45328e+02 2.95768e+02 4.15301e+02 Constr. rmsd 3.01129e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2331999 vol min/aver 0.279! load imb.: force 11.0% pme mesh/force 1.066 Step Time 2332000 4664.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45067e+03 2.44161e+04 1.79867e+04 1.88014e+02 3.38807e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62209e+04 -2.47834e+03 -2.59318e+05 5.96417e+02 -1.44550e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53137e+04 -8.92359e+04 -4.47891e+01 2.96071e+02 8.84807e+01 Constr. rmsd 2.96432e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2332999 vol min/aver 0.275! load imb.: force 12.1% pme mesh/force 1.093 Step Time 2333000 4666.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40694e+03 2.47557e+04 1.78280e+04 1.44953e+02 3.43074e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60385e+04 -2.13619e+03 -2.59433e+05 5.81226e+02 -1.44383e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50094e+04 -8.93738e+04 -1.31484e+02 2.94442e+02 1.09073e+02 Constr. rmsd 2.87806e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2333999 vol min/aver 0.283! load imb.: force 9.4% pme mesh/force 1.149 Step Time 2334000 4668.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58396e+03 2.41880e+04 1.79159e+04 1.67024e+02 3.43832e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61435e+04 -2.74633e+03 -2.58774e+05 6.01176e+02 -1.44482e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59113e+04 -8.85710e+04 -6.88594e+01 2.99270e+02 2.40662e+01 Constr. rmsd 3.07788e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2334999 vol min/aver 0.249! load imb.: force 9.7% pme mesh/force 1.096 Step Time 2335000 4670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62058e+03 2.41504e+04 1.79080e+04 1.65233e+02 3.41761e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61122e+04 -2.65043e+03 -2.58590e+05 5.76393e+02 -1.44290e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49697e+04 -8.93203e+04 -6.32344e+01 2.94229e+02 -3.89430e+02 Constr. rmsd 2.85524e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2335999 vol min/aver 0.249! load imb.: force 10.6% pme mesh/force 1.080 Step Time 2336000 4672.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35265e+03 2.39187e+04 1.79563e+04 2.19539e+02 3.44641e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63549e+04 -2.02560e+03 -2.60949e+05 6.20745e+02 -1.46106e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50400e+04 -9.10657e+04 6.15703e+01 2.94605e+02 3.76593e+02 Constr. rmsd 2.98058e-06 DD step 2336999 vol min/aver 0.256 load imb.: force 8.6% pme mesh/force 1.109 Step Time 2337000 4674.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37077e+03 2.42321e+04 1.80867e+04 1.94177e+02 3.46840e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63215e+04 -1.90482e+03 -2.60015e+05 6.13428e+02 -1.44632e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45378e+04 -9.00945e+04 2.74500e+02 2.91917e+02 1.11354e+02 Constr. rmsd 3.04201e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2337999 vol min/aver 0.271! load imb.: force 7.6% pme mesh/force 1.103 Step Time 2338000 4676.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53190e+03 2.46784e+04 1.79022e+04 2.32213e+02 3.43970e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59867e+04 -2.01386e+03 -2.59271e+05 6.34453e+02 -1.43879e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49050e+04 -8.89745e+04 1.24938e+02 2.93883e+02 2.96977e+02 Constr. rmsd 2.95527e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2338999 vol min/aver 0.259! load imb.: force 8.9% pme mesh/force 1.122 Step Time 2339000 4678.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46862e+03 2.45112e+04 1.80052e+04 1.47707e+02 3.39930e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62155e+04 -2.86309e+03 -2.58898e+05 6.47713e+02 -1.44366e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61307e+04 -8.82356e+04 6.15000e+01 3.00444e+02 -1.93897e+02 Constr. rmsd 2.99320e-06 DD step 2339999 vol min/aver 0.278 load imb.: force 9.4% pme mesh/force 1.101 Step Time 2340000 4680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70616e+03 2.46507e+04 1.80089e+04 1.73064e+02 3.43122e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58657e+04 -3.09187e+03 -2.57753e+05 6.46350e+02 -1.43363e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58213e+04 -8.75416e+04 6.97422e+01 2.98788e+02 8.81715e+01 Constr. rmsd 2.95438e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2340999 vol min/aver 0.286! load imb.: force 10.1% pme mesh/force 1.077 Step Time 2341000 4682.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53868e+03 2.44942e+04 1.79261e+04 1.82829e+02 3.35157e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62248e+04 -2.37951e+03 -2.58105e+05 5.75488e+02 -1.43191e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59651e+04 -8.72256e+04 5.00234e+01 2.99558e+02 1.41655e+02 Constr. rmsd 2.91247e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2341999 vol min/aver 0.290! load imb.: force 8.7% pme mesh/force 1.152 Step Time 2342000 4684.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59278e+03 2.43349e+04 1.79276e+04 1.80618e+02 3.44527e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63669e+04 -2.31610e+03 -2.58791e+05 6.18202e+02 -1.43641e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53816e+04 -8.82590e+04 1.57891e+02 2.96434e+02 5.54723e+01 Constr. rmsd 3.10624e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2342999 vol min/aver 0.295! load imb.: force 9.6% pme mesh/force 1.122 Step Time 2343000 4686.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45765e+03 2.46612e+04 1.78809e+04 1.62262e+02 3.42823e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62918e+04 -2.44713e+03 -2.58239e+05 6.35070e+02 -1.43169e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54866e+04 -8.76820e+04 1.41609e+02 2.96996e+02 2.22541e+02 Constr. rmsd 2.99632e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2343999 vol min/aver 0.304! load imb.: force 11.9% pme mesh/force 1.128 Step Time 2344000 4688.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36416e+03 2.45009e+04 1.78648e+04 1.86646e+02 3.39167e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61664e+04 -2.39249e+03 -2.58726e+05 6.18385e+02 -1.44025e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51401e+04 -8.88852e+04 1.60258e+02 2.95141e+02 1.11571e+02 Constr. rmsd 2.94837e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2344999 vol min/aver 0.292! load imb.: force 10.4% pme mesh/force 1.123 Step Time 2345000 4690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55695e+03 2.39045e+04 1.79692e+04 1.93518e+02 3.42984e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60849e+04 -2.57642e+03 -2.59410e+05 6.14341e+02 -1.45233e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52886e+04 -8.99444e+04 3.19016e+02 2.95936e+02 1.45552e+02 Constr. rmsd 2.87014e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2345999 vol min/aver 0.300! load imb.: force 12.2% pme mesh/force 1.105 Step Time 2346000 4692.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66909e+03 2.42215e+04 1.80426e+04 1.84216e+02 3.42053e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58772e+04 -2.03618e+03 -2.58622e+05 6.46549e+02 -1.43596e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49042e+04 -8.86923e+04 1.95047e+02 2.93879e+02 6.05751e+01 Constr. rmsd 2.97559e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2346999 vol min/aver 0.273! load imb.: force 10.5% pme mesh/force 1.130 Step Time 2347000 4694.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53112e+03 2.44044e+04 1.80721e+04 1.81573e+02 3.55032e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60482e+04 -2.38446e+03 -2.59005e+05 5.67973e+02 -1.44034e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56449e+04 -8.83889e+04 1.18391e+02 2.97844e+02 8.33367e+00 Constr. rmsd 2.95784e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2347999 vol min/aver 0.260! load imb.: force 8.1% pme mesh/force 1.140 Step Time 2348000 4696.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60864e+03 2.43976e+04 1.79694e+04 2.06628e+02 3.39648e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62022e+04 -2.60554e+03 -2.59180e+05 6.09083e+02 -1.44395e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50064e+04 -8.93890e+04 1.66680e+02 2.94426e+02 1.52649e+01 Constr. rmsd 3.00278e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2348999 vol min/aver 0.278! load imb.: force 11.9% pme mesh/force 1.070 Step Time 2349000 4698.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52070e+03 2.42987e+04 1.81075e+04 2.04130e+02 3.48167e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62971e+04 -1.94493e+03 -2.59793e+05 6.35036e+02 -1.44194e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54986e+04 -8.86950e+04 2.52336e+02 2.97060e+02 -3.38191e+01 Constr. rmsd 2.93630e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2349999 vol min/aver 0.279! load imb.: force 9.9% pme mesh/force 1.103 Step Time 2350000 4700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46541e+03 2.41840e+04 1.80318e+04 1.83668e+02 3.49508e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64481e+04 -2.59468e+03 -2.58753e+05 6.18347e+02 -1.43921e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50909e+04 -8.88301e+04 2.75570e+02 2.94878e+02 1.23778e+02 Constr. rmsd 2.88250e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2350999 vol min/aver 0.279! load imb.: force 12.0% pme mesh/force 1.067 Step Time 2351000 4702.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57830e+03 2.44067e+04 1.79608e+04 1.70523e+02 3.40720e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60455e+04 -2.34810e+03 -2.59338e+05 6.03270e+02 -1.44514e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52621e+04 -8.92520e+04 6.89852e+02 2.95795e+02 -1.07672e+02 Constr. rmsd 3.04591e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2351999 vol min/aver 0.282! load imb.: force 9.1% pme mesh/force 1.090 Step Time 2352000 4704.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56354e+03 2.41248e+04 1.80236e+04 1.80310e+02 3.57590e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64109e+04 -2.75401e+03 -2.58665e+05 6.00320e+02 -1.43940e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57640e+04 -8.81757e+04 7.02414e+02 2.98481e+02 2.06963e+02 Constr. rmsd 3.03985e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2352999 vol min/aver 0.288! load imb.: force 10.7% pme mesh/force 1.076 Step Time 2353000 4706.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41624e+03 2.43458e+04 1.78487e+04 2.15671e+02 3.48997e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61789e+04 -3.10782e+03 -2.58330e+05 6.39026e+02 -1.44304e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49319e+04 -8.93716e+04 7.99602e+02 2.94027e+02 3.49961e+02 Constr. rmsd 3.02272e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2353999 vol min/aver 0.301! load imb.: force 10.4% pme mesh/force 1.076 Step Time 2354000 4708.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44812e+03 2.46215e+04 1.78641e+04 1.81674e+02 3.38514e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61670e+04 -2.37678e+03 -2.59347e+05 6.20318e+02 -1.44436e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56971e+04 -8.87392e+04 9.55453e+02 2.98123e+02 -1.60071e+01 Constr. rmsd 3.00393e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2354999 vol min/aver 0.279! load imb.: force 9.1% pme mesh/force 1.097 Step Time 2355000 4710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43943e+03 2.41876e+04 1.79868e+04 2.14975e+02 3.45864e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63688e+04 -2.33488e+03 -2.59616e+05 6.04386e+02 -1.44691e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50720e+04 -8.96188e+04 8.37695e+02 2.94777e+02 -3.14032e+01 Constr. rmsd 2.99079e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2355999 vol min/aver 0.268! load imb.: force 11.1% pme mesh/force 1.091 Step Time 2356000 4712.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50319e+03 2.39961e+04 1.79107e+04 1.76341e+02 3.52407e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63274e+04 -3.00488e+03 -2.58631e+05 6.25368e+02 -1.44573e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51153e+04 -8.94575e+04 6.82680e+02 2.95009e+02 -1.81118e+02 Constr. rmsd 2.96194e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2356999 vol min/aver 0.307! load imb.: force 7.1% pme mesh/force 1.082 Step Time 2357000 4714.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60251e+03 2.43105e+04 1.79819e+04 1.86425e+02 3.52994e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62136e+04 -2.08707e+03 -2.59370e+05 5.95620e+02 -1.44037e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50225e+04 -8.90144e+04 7.49000e+02 2.94512e+02 1.05103e+02 Constr. rmsd 2.92143e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2357999 vol min/aver 0.300! load imb.: force 6.8% pme mesh/force 1.099 Step Time 2358000 4716.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44958e+03 2.43675e+04 1.79147e+04 1.78714e+02 3.40507e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63779e+04 -1.94282e+03 -2.59362e+05 6.31227e+02 -1.43980e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52106e+04 -8.87696e+04 5.32625e+02 2.95519e+02 -6.21858e+01 Constr. rmsd 3.03067e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2358999 vol min/aver 0.285! load imb.: force 10.7% pme mesh/force 1.098 Step Time 2359000 4718.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36592e+03 2.43616e+04 1.80506e+04 1.69864e+02 3.44746e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60569e+04 -2.32549e+03 -2.58845e+05 6.25603e+02 -1.44092e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56081e+04 -8.84842e+04 8.24617e+02 2.97646e+02 -1.55349e+02 Constr. rmsd 3.02814e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2359999 vol min/aver 0.263! load imb.: force 12.3% pme mesh/force 1.105 Step Time 2360000 4720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50923e+03 2.42132e+04 1.78492e+04 1.70004e+02 3.50432e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61048e+04 -2.93445e+03 -2.57878e+05 6.18753e+02 -1.43843e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57626e+04 -8.80801e+04 7.28484e+02 2.98474e+02 -4.91007e+02 Constr. rmsd 2.98031e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2360999 vol min/aver 0.291! load imb.: force 9.6% pme mesh/force 1.087 Step Time 2361000 4722.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63959e+03 2.41486e+04 1.78800e+04 2.29063e+02 3.46710e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60342e+04 -2.60978e+03 -2.58561e+05 6.32947e+02 -1.44139e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56130e+04 -8.85262e+04 7.70828e+02 2.97673e+02 -2.20655e+02 Constr. rmsd 2.98990e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2361999 vol min/aver 0.289! load imb.: force 10.5% pme mesh/force 1.114 Step Time 2362000 4724.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56895e+03 2.45375e+04 1.79888e+04 1.72516e+02 3.36785e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60293e+04 -2.56374e+03 -2.58949e+05 6.17303e+02 -1.44231e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57526e+04 -8.84784e+04 9.09133e+02 2.98420e+02 9.19332e+01 Constr. rmsd 3.05500e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2362999 vol min/aver 0.287! load imb.: force 11.9% pme mesh/force 1.103 Step Time 2363000 4726.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58334e+03 2.43895e+04 1.78330e+04 1.69327e+02 3.43827e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59507e+04 -2.83048e+03 -2.58371e+05 6.05771e+02 -1.44232e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52144e+04 -8.90171e+04 8.83398e+02 2.95539e+02 -1.43035e+02 Constr. rmsd 3.02094e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2363999 vol min/aver 0.289! load imb.: force 9.4% pme mesh/force 1.166 Step Time 2364000 4728.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49905e+03 2.46066e+04 1.77541e+04 2.18309e+02 3.38960e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59690e+04 -2.35758e+03 -2.58294e+05 6.18237e+02 -1.43596e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61565e+04 -8.74398e+04 8.39852e+02 3.00582e+02 1.24514e+02 Constr. rmsd 3.09716e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2364999 vol min/aver 0.303! load imb.: force 10.0% pme mesh/force 1.125 Step Time 2365000 4730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37148e+03 2.39842e+04 1.78832e+04 1.80420e+02 3.46837e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61152e+04 -1.78868e+03 -2.58502e+05 5.84450e+02 -1.43703e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53978e+04 -8.83054e+04 8.24469e+02 2.96521e+02 4.68835e+02 Constr. rmsd 3.11193e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2365999 vol min/aver 0.315! load imb.: force 8.8% pme mesh/force 1.103 Step Time 2366000 4732.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59114e+03 2.40166e+04 1.78010e+04 1.94081e+02 3.47115e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61542e+04 -2.75615e+03 -2.58224e+05 6.12394e+02 -1.44139e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52950e+04 -8.88443e+04 8.90906e+02 2.95971e+02 4.57977e+01 Constr. rmsd 2.99906e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2366999 vol min/aver 0.305! load imb.: force 8.1% pme mesh/force 1.141 Step Time 2367000 4734.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37952e+03 2.45261e+04 1.80296e+04 2.23127e+02 3.41650e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57919e+04 -2.63569e+03 -2.58300e+05 6.25724e+02 -1.43943e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57891e+04 -8.81543e+04 1.05194e+03 2.98615e+02 9.62231e+01 Constr. rmsd 2.98851e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2367999 vol min/aver 0.302! load imb.: force 10.5% pme mesh/force 1.139 Step Time 2368000 4736.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64592e+03 2.42136e+04 1.78816e+04 2.00865e+02 3.42478e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60346e+04 -2.61091e+03 -2.58524e+05 6.24845e+02 -1.44109e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51355e+04 -8.89737e+04 1.10717e+03 2.95117e+02 -3.85160e+02 Constr. rmsd 2.90497e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2368999 vol min/aver 0.311! load imb.: force 8.0% pme mesh/force 1.144 Step Time 2369000 4738.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48198e+03 2.48684e+04 1.79052e+04 1.74313e+02 3.55900e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60630e+04 -2.48472e+03 -2.58717e+05 6.65156e+02 -1.43485e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58059e+04 -8.76787e+04 1.37328e+03 2.98705e+02 3.46891e+02 Constr. rmsd 3.00688e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2369999 vol min/aver 0.286! load imb.: force 10.6% pme mesh/force 1.084 Step Time 2370000 4740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55735e+03 2.46019e+04 1.78358e+04 1.89047e+02 3.45464e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60178e+04 -2.41991e+03 -2.58467e+05 6.06730e+02 -1.43624e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60362e+04 -8.75878e+04 1.33234e+03 2.99938e+02 -9.58272e+01 Constr. rmsd 3.04602e-06 DD step 2370999 vol min/aver 0.294 load imb.: force 10.4% pme mesh/force 1.100 Step Time 2371000 4742.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66492e+03 2.47798e+04 1.80491e+04 1.93931e+02 3.47307e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60663e+04 -2.72641e+03 -2.58262e+05 6.47872e+02 -1.43113e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54713e+04 -8.76418e+04 1.29766e+03 2.96914e+02 -9.37988e-01 Constr. rmsd 2.90943e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2371999 vol min/aver 0.299! load imb.: force 7.9% pme mesh/force 1.104 Step Time 2372000 4744.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47849e+03 2.42996e+04 1.77553e+04 2.08969e+02 3.38767e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62490e+04 -2.66642e+03 -2.58472e+05 6.32727e+02 -1.44127e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56476e+04 -8.84793e+04 1.35235e+03 2.97858e+02 -5.10285e+01 Constr. rmsd 2.99497e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2372999 vol min/aver 0.292! load imb.: force 9.5% pme mesh/force 1.092 Step Time 2373000 4746.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51837e+03 2.46224e+04 1.79553e+04 1.79045e+02 3.43324e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59498e+04 -2.75940e+03 -2.58000e+05 6.42747e+02 -1.43459e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55508e+04 -8.79079e+04 1.35332e+03 2.97340e+02 -1.63145e+02 Constr. rmsd 3.07743e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2373999 vol min/aver 0.301! load imb.: force 11.1% pme mesh/force 1.052 Step Time 2374000 4748.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61710e+03 2.44474e+04 1.78945e+04 1.90152e+02 3.40491e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61073e+04 -2.33492e+03 -2.58221e+05 6.11020e+02 -1.43283e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56596e+04 -8.76236e+04 1.38195e+03 2.97922e+02 -7.40217e+01 Constr. rmsd 2.93188e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2374999 vol min/aver 0.295! load imb.: force 9.7% pme mesh/force 1.091 Step Time 2375000 4750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36729e+03 2.44409e+04 1.79874e+04 1.62998e+02 3.42292e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58839e+04 -2.06424e+03 -2.58900e+05 6.72196e+02 -1.44026e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54824e+04 -8.85437e+04 1.50359e+03 2.96974e+02 -9.01000e+01 Constr. rmsd 3.08994e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2375999 vol min/aver 0.291! load imb.: force 10.6% pme mesh/force 1.096 Step Time 2376000 4752.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52232e+03 2.40222e+04 1.81076e+04 1.99173e+02 3.43190e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57011e+04 -2.82554e+03 -2.57905e+05 6.45481e+02 -1.44101e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59611e+04 -8.81399e+04 1.49291e+03 2.99536e+02 -4.55783e+01 Constr. rmsd 3.06956e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2376999 vol min/aver 0.289! load imb.: force 11.3% pme mesh/force 1.149 Step Time 2377000 4754.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47719e+03 2.43183e+04 1.79290e+04 2.14433e+02 3.36010e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57179e+04 -2.87398e+03 -2.58110e+05 5.58921e+02 -1.44409e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47348e+04 -8.96739e+04 1.50650e+03 2.92972e+02 -3.13284e+02 Constr. rmsd 2.92258e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2377999 vol min/aver 0.288! load imb.: force 9.9% pme mesh/force 1.096 Step Time 2378000 4756.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55252e+03 2.46627e+04 1.79639e+04 1.47685e+02 3.41927e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57158e+04 -2.47005e+03 -2.58181e+05 5.98647e+02 -1.43591e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52102e+04 -8.83807e+04 1.50869e+03 2.95517e+02 -1.34005e+02 Constr. rmsd 2.94063e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2378999 vol min/aver 0.290! load imb.: force 7.9% pme mesh/force 1.102 Step Time 2379000 4758.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28913e+03 2.40443e+04 1.78747e+04 1.89181e+02 3.55497e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59362e+04 -2.00720e+03 -2.59392e+05 5.90370e+02 -1.44920e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53961e+04 -8.95243e+04 1.55810e+03 2.96512e+02 4.18281e+02 Constr. rmsd 3.00835e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2379999 vol min/aver 0.300! load imb.: force 10.8% pme mesh/force 1.081 Step Time 2380000 4760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65858e+03 2.40128e+04 1.78601e+04 1.69280e+02 3.36715e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58542e+04 -2.86869e+03 -2.58658e+05 5.99030e+02 -1.45005e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51613e+04 -8.98441e+04 1.58788e+03 2.95255e+02 -4.24595e+02 Constr. rmsd 3.02741e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2380999 vol min/aver 0.297! load imb.: force 10.6% pme mesh/force 1.104 Step Time 2381000 4762.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34148e+03 2.44962e+04 1.79290e+04 1.42545e+02 3.46677e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61616e+04 -2.08805e+03 -2.59286e+05 6.72339e+02 -1.44164e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53857e+04 -8.87781e+04 1.66573e+03 2.96456e+02 -1.30563e+02 Constr. rmsd 3.08844e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2381999 vol min/aver 0.292! load imb.: force 8.6% pme mesh/force 1.066 Step Time 2382000 4764.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45190e+03 2.43992e+04 1.80194e+04 1.72461e+02 3.35477e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60284e+04 -2.74776e+03 -2.58104e+05 6.24270e+02 -1.43801e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60725e+04 -8.77285e+04 1.80242e+03 3.00132e+02 -9.56653e+01 Constr. rmsd 3.07139e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2382999 vol min/aver 0.300! load imb.: force 10.7% pme mesh/force 1.082 Step Time 2383000 4766.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64369e+03 2.40850e+04 1.78629e+04 1.99396e+02 3.50640e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59991e+04 -3.09828e+03 -2.58123e+05 5.90587e+02 -1.44334e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53056e+04 -8.90286e+04 1.81473e+03 2.96027e+02 -5.16685e+02 Constr. rmsd 2.98061e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2383999 vol min/aver 0.306! load imb.: force 9.4% pme mesh/force 1.110 Step Time 2384000 4768.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54956e+03 2.45905e+04 1.78736e+04 1.62204e+02 3.44234e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57014e+04 -3.06482e+03 -2.57568e+05 6.11794e+02 -1.43701e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57283e+04 -8.79730e+04 1.79513e+03 2.98290e+02 -8.69291e+00 Constr. rmsd 2.94907e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2384999 vol min/aver 0.291! load imb.: force 10.7% pme mesh/force 1.109 Step Time 2385000 4770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33800e+03 2.44337e+04 1.80901e+04 1.65777e+02 3.59278e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56379e+04 -2.51992e+03 -2.58460e+05 6.07004e+02 -1.44114e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53869e+04 -8.87275e+04 1.75639e+03 2.96463e+02 6.42826e+01 Constr. rmsd 3.02614e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2385999 vol min/aver 0.293! load imb.: force 24.9% pme mesh/force 0.991 Step Time 2386000 4772.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40828e+03 2.40930e+04 1.79139e+04 1.69343e+02 3.51774e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59525e+04 -2.20979e+03 -2.58990e+05 6.08380e+02 -1.44536e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50731e+04 -8.94631e+04 1.83647e+03 2.94783e+02 -7.71065e+01 Constr. rmsd 2.88731e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2386999 vol min/aver 0.310! load imb.: force 8.7% pme mesh/force 1.126 Step Time 2387000 4774.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43839e+03 2.40214e+04 1.79941e+04 1.84525e+02 3.40721e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58864e+04 -2.67285e+03 -2.58326e+05 6.52145e+02 -1.44415e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54522e+04 -8.89626e+04 1.82685e+03 2.96812e+02 -6.38356e+00 Constr. rmsd 3.02685e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2387999 vol min/aver 0.303! load imb.: force 9.9% pme mesh/force 1.108 Step Time 2388000 4776.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53871e+03 2.39831e+04 1.80707e+04 2.20827e+02 3.50755e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56860e+04 -2.54573e+03 -2.58052e+05 6.01813e+02 -1.43990e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57467e+04 -8.82429e+04 2.09691e+03 2.98388e+02 -6.45762e+01 Constr. rmsd 2.94371e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2388999 vol min/aver 0.300! load imb.: force 12.0% pme mesh/force 1.121 Step Time 2389000 4778.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63107e+03 2.46977e+04 1.78438e+04 1.81046e+02 3.39515e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56177e+04 -2.87381e+03 -2.57764e+05 6.15423e+02 -1.43656e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54058e+04 -8.82498e+04 2.10972e+03 2.96563e+02 -2.97673e+01 Constr. rmsd 2.92633e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2389999 vol min/aver 0.292! load imb.: force 9.1% pme mesh/force 1.122 Step Time 2390000 4780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65558e+03 2.48303e+04 1.78827e+04 1.68710e+02 3.34041e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58740e+04 -2.06632e+03 -2.58541e+05 7.07411e+02 -1.43148e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49318e+04 -8.82161e+04 2.12129e+03 2.94026e+02 4.39801e+02 Constr. rmsd 3.04234e-06 DD load balancing is limited by minimum cell size in dimension X Y DD step 2390999 vol min/aver 0.283! load imb.: force 11.6% pme mesh/force 1.107 Step Time 2391000 4782.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45652e+03 2.47958e+04 1.78372e+04 2.36044e+02 3.47610e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59021e+04 -2.16326e+03 -2.58574e+05 6.55932e+02 -1.43378e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61362e+04 -8.72415e+04 2.17836e+03 3.00473e+02 2.58733e+02 Constr. rmsd 3.07655e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2391999 vol min/aver 0.272! load imb.: force 13.8% pme mesh/force 1.073 Step Time 2392000 4784.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34751e+03 2.47100e+04 1.79400e+04 1.77708e+02 3.46070e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56006e+04 -2.84474e+03 -2.58307e+05 6.12686e+02 -1.44303e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53573e+04 -8.89457e+04 2.19063e+03 2.96304e+02 4.00169e+02 Constr. rmsd 2.84755e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2392999 vol min/aver 0.277! load imb.: force 11.1% pme mesh/force 1.100 Step Time 2393000 4786.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31388e+03 2.38087e+04 1.80091e+04 1.96849e+02 3.43015e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61352e+04 -2.55195e+03 -2.59431e+05 6.09842e+02 -1.45480e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46237e+04 -9.08559e+04 2.13165e+03 2.92377e+02 -8.02169e+01 Constr. rmsd 2.99257e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2393999 vol min/aver 0.303! load imb.: force 11.0% pme mesh/force 1.107 Step Time 2394000 4788.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43838e+03 2.40900e+04 1.78354e+04 2.07177e+02 3.37374e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60550e+04 -2.71883e+03 -2.59211e+05 6.25729e+02 -1.45304e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49871e+04 -9.03172e+04 2.21963e+03 2.94323e+02 -4.33508e+02 Constr. rmsd 2.94318e-06 DD step 2394999 vol min/aver 0.292 load imb.: force 10.3% pme mesh/force 1.130 Step Time 2395000 4790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50985e+03 2.46386e+04 1.78724e+04 1.91190e+02 3.53016e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60971e+04 -2.44797e+03 -2.58589e+05 6.35091e+02 -1.43562e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43460e+04 -8.92162e+04 2.22096e+03 2.90891e+02 3.64826e+02 Constr. rmsd 2.89281e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2395999 vol min/aver 0.283! load imb.: force 10.1% pme mesh/force 1.082 Step Time 2396000 4792.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43870e+03 2.43666e+04 1.78438e+04 1.85976e+02 3.40650e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59594e+04 -2.50734e+03 -2.58257e+05 6.61700e+02 -1.43901e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49761e+04 -8.89250e+04 2.28669e+03 2.94264e+02 -2.15684e+02 Constr. rmsd 2.94285e-06 DD step 2396999 vol min/aver 0.277 load imb.: force 10.0% pme mesh/force 1.101 Step Time 2397000 4794.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42200e+03 2.42972e+04 1.78600e+04 1.71453e+02 3.47297e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61258e+04 -2.61800e+03 -2.58968e+05 5.80519e+02 -1.44656e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55529e+04 -8.91032e+04 2.32732e+03 2.97351e+02 5.99097e+01 Constr. rmsd 3.06434e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2397999 vol min/aver 0.287! load imb.: force 11.0% pme mesh/force 1.114 Step Time 2398000 4796.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46304e+03 2.41743e+04 1.78279e+04 1.59846e+02 3.45102e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59521e+04 -2.83699e+03 -2.58503e+05 6.06203e+02 -1.44705e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49490e+04 -8.97561e+04 2.26611e+03 2.94119e+02 1.07396e+02 Constr. rmsd 3.04991e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2398999 vol min/aver 0.259! load imb.: force 11.4% pme mesh/force 1.111 Step Time 2399000 4798.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44957e+03 2.44325e+04 1.79475e+04 1.98577e+02 3.43616e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62536e+04 -2.27669e+03 -2.59402e+05 5.96851e+02 -1.44364e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48021e+04 -8.95620e+04 2.41712e+03 2.93332e+02 -2.31918e+02 Constr. rmsd 2.95521e-06 DD step 2399999 vol min/aver 0.258 load imb.: force 11.0% pme mesh/force 1.087 Step Time 2400000 4800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57835e+03 2.48123e+04 1.79142e+04 1.89412e+02 3.39205e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59370e+04 -3.58580e+03 -2.57494e+05 5.99596e+02 -1.43656e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52014e+04 -8.84550e+04 2.52382e+03 2.95470e+02 -1.36385e+02 Constr. rmsd 2.98765e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2400999 vol min/aver 0.251! load imb.: force 8.9% pme mesh/force 1.137 Step Time 2401000 4802.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42646e+03 2.44311e+04 1.81328e+04 1.78684e+02 3.37536e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58052e+04 -3.03351e+03 -2.58489e+05 5.95372e+02 -1.44578e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56140e+04 -8.89638e+04 2.62728e+03 2.97678e+02 2.49190e+01 Constr. rmsd 2.94293e-06 DD step 2401999 vol min/aver 0.267 load imb.: force 10.1% pme mesh/force 1.104 Step Time 2402000 4804.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42402e+03 2.42556e+04 1.79939e+04 1.65502e+02 3.41217e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58208e+04 -3.29446e+03 -2.58644e+05 6.48508e+02 -1.45218e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45603e+04 -9.06581e+04 2.74773e+03 2.92038e+02 -1.68762e+02 Constr. rmsd 2.99358e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2402999 vol min/aver 0.270! load imb.: force 11.6% pme mesh/force 1.137 Step Time 2403000 4806.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64381e+03 2.44174e+04 1.79262e+04 1.95001e+02 3.43470e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60369e+04 -2.17301e+03 -2.58986e+05 6.15050e+02 -1.43890e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56562e+04 -8.82337e+04 2.72838e+03 2.97904e+02 2.04215e+02 Constr. rmsd 3.06354e-06 DD step 2403999 vol min/aver 0.267 load imb.: force 10.3% pme mesh/force 1.100 Step Time 2404000 4808.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33735e+03 2.39256e+04 1.80814e+04 1.71885e+02 3.49567e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60213e+04 -2.56923e+03 -2.58912e+05 6.17359e+02 -1.44830e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59108e+04 -8.89195e+04 2.64539e+03 2.99267e+02 2.87193e+02 Constr. rmsd 2.96920e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2404999 vol min/aver 0.254! load imb.: force 8.5% pme mesh/force 1.129 Step Time 2405000 4810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42728e+03 2.46937e+04 1.78598e+04 2.06971e+02 3.42924e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58477e+04 -1.91774e+03 -2.59724e+05 6.09381e+02 -1.44567e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56301e+04 -8.89374e+04 2.70387e+03 2.97764e+02 1.88090e+02 Constr. rmsd 2.98914e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2405999 vol min/aver 0.270! load imb.: force 8.1% pme mesh/force 1.133 Step Time 2406000 4812.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54360e+03 2.43665e+04 1.79752e+04 1.96665e+02 3.53322e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60855e+04 -2.77743e+03 -2.58700e+05 5.83060e+02 -1.44194e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53786e+04 -8.88154e+04 2.77731e+03 2.96418e+02 2.55627e+01 Constr. rmsd 2.89831e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2406999 vol min/aver 0.277! load imb.: force 9.7% pme mesh/force 1.086 Step Time 2407000 4814.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48539e+03 2.45330e+04 1.79589e+04 1.86204e+02 3.39668e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59477e+04 -2.43248e+03 -2.58448e+05 6.48294e+02 -1.43725e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59916e+04 -8.77331e+04 2.78523e+03 2.99699e+02 1.68698e+02 Constr. rmsd 3.04523e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2407999 vol min/aver 0.282! load imb.: force 10.3% pme mesh/force 1.087 Step Time 2408000 4816.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44645e+03 2.42747e+04 1.80673e+04 1.61132e+02 3.46639e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58500e+04 -2.47385e+03 -2.58164e+05 6.23545e+02 -1.43748e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.65021e+04 -8.72459e+04 2.84595e+03 3.02432e+02 3.29694e+02 Constr. rmsd 3.17501e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2408999 vol min/aver 0.298! load imb.: force 9.9% pme mesh/force 1.144 Step Time 2409000 4818.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39946e+03 2.41872e+04 1.79822e+04 2.01340e+02 3.46573e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58624e+04 -2.15835e+03 -2.59067e+05 6.24866e+02 -1.44502e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61088e+04 -8.83933e+04 2.92541e+03 3.00327e+02 1.48621e+02 Constr. rmsd 3.04566e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2409999 vol min/aver 0.312! load imb.: force 11.5% pme mesh/force 1.120 Step Time 2410000 4820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62390e+03 2.42117e+04 1.79221e+04 2.11805e+02 3.49116e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60208e+04 -2.18654e+03 -2.58531e+05 6.15105e+02 -1.43621e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51359e+04 -8.84849e+04 2.85887e+03 2.95119e+02 8.48235e+01 Constr. rmsd 3.00335e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2410999 vol min/aver 0.314! load imb.: force 10.5% pme mesh/force 1.101 Step Time 2411000 4822.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47863e+03 2.41452e+04 1.80058e+04 2.05913e+02 3.43654e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60527e+04 -2.30934e+03 -2.58772e+05 6.29061e+02 -1.44127e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56338e+04 -8.84932e+04 2.97683e+03 2.97784e+02 3.99837e+02 Constr. rmsd 3.03013e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2411999 vol min/aver 0.315! load imb.: force 8.6% pme mesh/force 1.105 Step Time 2412000 4824.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46664e+03 2.41769e+04 1.80738e+04 1.96240e+02 3.50563e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61293e+04 -2.61462e+03 -2.58805e+05 6.08494e+02 -1.44262e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58014e+04 -8.84609e+04 2.97747e+03 2.98681e+02 2.76276e+02 Constr. rmsd 3.07919e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2412999 vol min/aver 0.306! load imb.: force 11.8% pme mesh/force 1.119 Step Time 2413000 4826.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45517e+03 2.46219e+04 1.78279e+04 1.92646e+02 3.37586e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58651e+04 -2.06441e+03 -2.58674e+05 5.82984e+02 -1.43817e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52597e+04 -8.85571e+04 2.97495e+03 2.95782e+02 1.57280e+00 Constr. rmsd 3.01536e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2413999 vol min/aver 0.319! load imb.: force 8.1% pme mesh/force 1.144 Step Time 2414000 4828.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46663e+03 2.41461e+04 1.81562e+04 1.71498e+02 3.49539e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59571e+04 -2.28063e+03 -2.58481e+05 6.13037e+02 -1.43755e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50255e+04 -8.87298e+04 2.91307e+03 2.94528e+02 -1.66403e+01 Constr. rmsd 3.15800e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2414999 vol min/aver 0.317! load imb.: force 11.4% pme mesh/force 1.081 Step Time 2415000 4830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37469e+03 2.42305e+04 1.80654e+04 1.92378e+02 3.47539e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60729e+04 -2.02506e+03 -2.59538e+05 5.93807e+02 -1.44558e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58235e+04 -8.87346e+04 2.91218e+03 2.98800e+02 -3.35063e+01 Constr. rmsd 3.04469e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2415999 vol min/aver 0.309! load imb.: force 11.2% pme mesh/force 1.104 Step Time 2416000 4832.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48965e+03 2.43334e+04 1.82755e+04 2.27477e+02 3.41372e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60904e+04 -1.87009e+03 -2.59111e+05 6.31730e+02 -1.43519e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58186e+04 -8.77003e+04 3.20851e+03 2.98773e+02 3.50265e+02 Constr. rmsd 3.05740e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2416999 vol min/aver 0.304! load imb.: force 9.5% pme mesh/force 1.117 Step Time 2417000 4834.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51474e+03 2.44797e+04 1.80634e+04 2.26088e+02 3.33794e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60792e+04 -1.94297e+03 -2.59688e+05 6.06088e+02 -1.44324e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56650e+04 -8.86585e+04 3.04877e+03 2.97951e+02 -3.73008e+02 Constr. rmsd 3.12552e-06 DD step 2417999 vol min/aver 0.302 load imb.: force 10.6% pme mesh/force 1.132 Step Time 2418000 4836.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63005e+03 2.44943e+04 1.79390e+04 1.72799e+02 3.34090e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62876e+04 -2.36009e+03 -2.59010e+05 6.55097e+02 -1.43851e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57400e+04 -8.81106e+04 3.07448e+03 2.98353e+02 -8.50684e+01 Constr. rmsd 3.02431e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2418999 vol min/aver 0.290! load imb.: force 9.9% pme mesh/force 1.096 Step Time 2419000 4838.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37695e+03 2.43395e+04 1.79522e+04 2.01764e+02 3.48988e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62440e+04 -2.61267e+03 -2.58582e+05 6.00116e+02 -1.43990e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58563e+04 -8.81341e+04 3.25948e+03 2.98975e+02 1.16582e+02 Constr. rmsd 2.92761e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2419999 vol min/aver 0.292! load imb.: force 8.6% pme mesh/force 1.133 Step Time 2420000 4840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65543e+03 2.46249e+04 1.80285e+04 1.45846e+02 3.42651e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60845e+04 -2.74851e+03 -2.59033e+05 5.56662e+02 -1.44260e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52256e+04 -8.90339e+04 3.32774e+03 2.95599e+02 4.59436e+01 Constr. rmsd 2.95392e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2420999 vol min/aver 0.281! load imb.: force 8.7% pme mesh/force 1.147 Step Time 2421000 4842.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43538e+03 2.40975e+04 1.79125e+04 1.77264e+02 3.47507e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60762e+04 -2.07970e+03 -2.59661e+05 6.30222e+02 -1.44937e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53514e+04 -8.95854e+04 3.20078e+03 2.96273e+02 -1.16967e+02 Constr. rmsd 3.09898e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2421999 vol min/aver 0.288! load imb.: force 10.0% pme mesh/force 1.137 Step Time 2422000 4844.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27051e+03 2.42241e+04 1.79452e+04 1.75948e+02 3.47826e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60487e+04 -1.41755e+03 -2.60717e+05 6.03176e+02 -1.45389e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45191e+04 -9.08694e+04 3.33652e+03 2.91818e+02 3.86002e+01 Constr. rmsd 3.05978e-06 DD step 2422999 vol min/aver 0.303 load imb.: force 10.5% pme mesh/force 1.144 Step Time 2423000 4846.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44866e+03 2.43983e+04 1.78305e+04 1.93551e+02 3.46066e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62099e+04 -2.30081e+03 -2.59618e+05 6.03422e+02 -1.44773e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54813e+04 -8.92920e+04 3.48430e+03 2.96968e+02 2.76358e+02 Constr. rmsd 3.14972e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2423999 vol min/aver 0.296! load imb.: force 10.9% pme mesh/force 1.113 Step Time 2424000 4848.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53111e+03 2.41986e+04 1.80179e+04 2.20335e+02 3.38211e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62062e+04 -2.68851e+03 -2.58629e+05 6.18499e+02 -1.44143e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51722e+04 -8.89708e+04 3.38643e+03 2.95313e+02 -6.58521e+02 Constr. rmsd 2.96516e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2424999 vol min/aver 0.301! load imb.: force 8.8% pme mesh/force 1.140 Step Time 2425000 4850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54386e+03 2.43870e+04 1.78710e+04 1.63389e+02 3.50131e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59141e+04 -2.22776e+03 -2.58795e+05 6.43385e+02 -1.43999e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57654e+04 -8.82334e+04 3.31209e+03 2.98489e+02 1.12594e+01 Constr. rmsd 2.94876e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2425999 vol min/aver 0.308! load imb.: force 10.3% pme mesh/force 1.167 Step Time 2426000 4852.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47268e+03 2.41085e+04 1.79648e+04 2.01786e+02 3.41726e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62968e+04 -2.24668e+03 -2.58625e+05 6.14116e+02 -1.43796e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59970e+04 -8.77989e+04 3.36966e+03 2.99728e+02 -2.36892e+01 Constr. rmsd 3.07875e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2426999 vol min/aver 0.297! load imb.: force 8.9% pme mesh/force 1.132 Step Time 2427000 4854.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56834e+03 2.43203e+04 1.78759e+04 1.91246e+02 3.49442e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62611e+04 -2.40124e+03 -2.59321e+05 6.11897e+02 -1.44399e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53347e+04 -8.90645e+04 3.43461e+03 2.96183e+02 -2.39469e+02 Constr. rmsd 3.05040e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2427999 vol min/aver 0.311! load imb.: force 10.6% pme mesh/force 1.154 Step Time 2428000 4856.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25217e+03 2.40025e+04 1.79621e+04 2.27018e+02 3.58080e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60543e+04 -2.91469e+03 -2.58647e+05 5.97773e+02 -1.44885e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54870e+04 -8.93984e+04 3.43841e+03 2.96999e+02 -1.26869e+02 Constr. rmsd 2.98999e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2428999 vol min/aver 0.309! load imb.: force 7.2% pme mesh/force 1.147 Step Time 2429000 4858.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53236e+03 2.42967e+04 1.78564e+04 1.99008e+02 3.57606e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61426e+04 -2.13436e+03 -2.58716e+05 6.46499e+02 -1.43601e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43333e+04 -8.92676e+04 3.54604e+03 2.90823e+02 5.86084e+02 Constr. rmsd 3.08581e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2429999 vol min/aver 0.300! load imb.: force 12.8% pme mesh/force 1.127 Step Time 2430000 4860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54195e+03 2.41760e+04 1.81071e+04 1.84697e+02 3.45854e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62797e+04 -1.81328e+03 -2.59781e+05 5.84532e+02 -1.44261e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46135e+04 -8.96479e+04 3.61486e+03 2.92323e+02 1.43666e+02 Constr. rmsd 2.85026e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2430999 vol min/aver 0.299! load imb.: force 12.3% pme mesh/force 1.142 Step Time 2431000 4862.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28514e+03 2.44403e+04 1.79866e+04 1.57212e+02 3.53828e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60959e+04 -2.98360e+03 -2.58690e+05 5.97065e+02 -1.44574e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49908e+04 -8.95828e+04 3.70145e+03 2.94342e+02 6.76829e-01 Constr. rmsd 2.82824e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2431999 vol min/aver 0.303! load imb.: force 8.9% pme mesh/force 1.114 Step Time 2432000 4864.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48677e+03 2.49395e+04 1.80201e+04 1.46073e+02 3.43960e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58456e+04 -2.50678e+03 -2.58614e+05 5.98196e+02 -1.43645e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49960e+04 -8.86488e+04 3.78845e+03 2.94370e+02 -2.83504e+02 Constr. rmsd 2.90299e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2432999 vol min/aver 0.304! load imb.: force 10.5% pme mesh/force 1.133 Step Time 2433000 4866.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49776e+03 2.45082e+04 1.79131e+04 1.68327e+02 3.43869e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58124e+04 -2.05286e+03 -2.59502e+05 5.87862e+02 -1.44628e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56102e+04 -8.90183e+04 3.81281e+03 2.97658e+02 -1.34276e+02 Constr. rmsd 3.00081e-06 DD step 2433999 vol min/aver 0.296 load imb.: force 9.0% pme mesh/force 1.192 Step Time 2434000 4868.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52846e+03 2.45735e+04 1.79950e+04 2.01534e+02 3.48626e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59712e+04 -2.64879e+03 -2.59063e+05 5.76583e+02 -1.44380e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52054e+04 -8.91741e+04 3.94071e+03 2.95491e+02 -7.30197e+01 Constr. rmsd 3.10108e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2434999 vol min/aver 0.276! load imb.: force 9.2% pme mesh/force 1.124 Step Time 2435000 4870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59813e+03 2.41416e+04 1.79173e+04 1.86977e+02 3.43276e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59730e+04 -2.84637e+03 -2.58351e+05 6.44598e+02 -1.44303e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54594e+04 -8.88437e+04 3.85417e+03 2.96851e+02 3.45844e+01 Constr. rmsd 3.02170e-06 DD step 2435999 vol min/aver 0.296 load imb.: force 10.8% pme mesh/force 1.118 Step Time 2436000 4872.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45643e+03 2.43874e+04 1.80644e+04 1.93744e+02 3.55386e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60634e+04 -3.28237e+03 -2.58306e+05 6.71222e+02 -1.44198e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57152e+04 -8.84826e+04 3.83728e+03 2.98220e+02 -8.74760e+00 Constr. rmsd 2.90760e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2436999 vol min/aver 0.312! load imb.: force 9.6% pme mesh/force 1.122 Step Time 2437000 4874.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29015e+03 2.45224e+04 1.79765e+04 1.81281e+02 3.52467e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61596e+04 -1.98481e+03 -2.59469e+05 6.14082e+02 -1.44185e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60130e+04 -8.81721e+04 3.99196e+03 2.99814e+02 5.91149e+02 Constr. rmsd 3.02135e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2437999 vol min/aver 0.313! load imb.: force 9.0% pme mesh/force 1.140 Step Time 2438000 4876.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60692e+03 2.46185e+04 1.78897e+04 1.70914e+02 3.41987e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60851e+04 -2.58733e+03 -2.58745e+05 6.21053e+02 -1.43921e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50449e+04 -8.88756e+04 4.03207e+03 2.94632e+02 -5.88400e+01 Constr. rmsd 3.00626e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2438999 vol min/aver 0.297! load imb.: force 23.3% pme mesh/force 1.001 Step Time 2439000 4878.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61858e+03 2.42062e+04 1.79712e+04 1.86343e+02 3.40663e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58322e+04 -2.60866e+03 -2.58866e+05 6.08621e+02 -1.44645e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45293e+04 -9.01159e+04 4.03889e+03 2.91872e+02 -7.62159e+02 Constr. rmsd 2.98500e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2439999 vol min/aver 0.300! load imb.: force 10.5% pme mesh/force 1.159 Step Time 2440000 4880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44517e+03 2.43660e+04 1.78451e+04 1.73576e+02 3.38951e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61227e+04 -2.46528e+03 -2.59264e+05 6.29252e+02 -1.44758e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48938e+04 -8.98645e+04 4.17551e+03 2.93823e+02 1.93518e+02 Constr. rmsd 2.95941e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2440999 vol min/aver 0.313! load imb.: force 8.1% pme mesh/force 1.147 Step Time 2441000 4882.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47138e+03 2.41931e+04 1.79713e+04 1.85218e+02 3.48594e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59639e+04 -2.11959e+03 -2.60122e+05 6.15961e+02 -1.45355e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.40621e+04 -9.12931e+04 4.28683e+03 2.89372e+02 3.57923e+02 Constr. rmsd 2.95752e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2441999 vol min/aver 0.294! load imb.: force 9.5% pme mesh/force 1.127 Step Time 2442000 4884.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39473e+03 2.46958e+04 1.76988e+04 1.74727e+02 3.46928e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60566e+04 -2.47308e+03 -2.58810e+05 5.90694e+02 -1.44202e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48626e+04 -8.93399e+04 4.39236e+03 2.93656e+02 7.14588e+02 Constr. rmsd 3.14153e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2442999 vol min/aver 0.330! load imb.: force 11.1% pme mesh/force 1.131 Step Time 2443000 4886.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45189e+03 2.46166e+04 1.79204e+04 1.94066e+02 3.61279e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63222e+04 -1.78242e+03 -2.60153e+05 5.65392e+02 -1.44253e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52273e+04 -8.90253e+04 4.57737e+03 2.95608e+02 5.21689e+02 Constr. rmsd 3.05666e-06 DD step 2443999 vol min/aver 0.326 load imb.: force 8.3% pme mesh/force 1.158 Step Time 2444000 4888.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64248e+03 2.46387e+04 1.80532e+04 1.58487e+02 3.45669e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61026e+04 -2.63127e+03 -2.59064e+05 5.65610e+02 -1.44077e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49316e+04 -8.91459e+04 4.48930e+03 2.94025e+02 -4.01197e+02 Constr. rmsd 2.90901e-06 DD step 2444999 vol min/aver 0.321 load imb.: force 10.0% pme mesh/force 1.110 Step Time 2445000 4890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59014e+03 2.41405e+04 1.79258e+04 1.70710e+02 3.45598e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63143e+04 -2.49804e+03 -2.59529e+05 6.15286e+02 -1.44814e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56589e+04 -8.91550e+04 4.45212e+03 2.97918e+02 7.61748e+02 Constr. rmsd 3.02062e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2445999 vol min/aver 0.323! load imb.: force 8.4% pme mesh/force 1.125 Step Time 2446000 4892.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38022e+03 2.42136e+04 1.80214e+04 1.68209e+02 3.50197e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62342e+04 -2.41923e+03 -2.59698e+05 5.85000e+02 -1.45013e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44786e+04 -9.05339e+04 4.48264e+03 2.91601e+02 3.42388e+02 Constr. rmsd 2.95779e-06 DD step 2446999 vol min/aver 0.301 load imb.: force 9.6% pme mesh/force 1.145 Step Time 2447000 4894.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52204e+03 2.40474e+04 1.80034e+04 1.79998e+02 3.47328e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62475e+04 -2.41604e+03 -2.60147e+05 5.91229e+02 -1.45499e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43893e+04 -9.11093e+04 4.49959e+03 2.91123e+02 1.88317e+01 Constr. rmsd 3.02431e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2447999 vol min/aver 0.307! load imb.: force 9.2% pme mesh/force 1.150 Step Time 2448000 4896.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47688e+03 2.41504e+04 1.80496e+04 2.17762e+02 3.48839e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59204e+04 -2.83635e+03 -2.59388e+05 6.03040e+02 -1.45318e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53671e+04 -8.99505e+04 4.47123e+03 2.96357e+02 2.27322e+02 Constr. rmsd 3.00380e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2448999 vol min/aver 0.321! load imb.: force 10.5% pme mesh/force 1.135 Step Time 2449000 4898.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33238e+03 2.47467e+04 1.80877e+04 2.23391e+02 3.33649e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56860e+04 -2.90477e+03 -2.58087e+05 6.00600e+02 -1.43979e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55952e+04 -8.83835e+04 4.54772e+03 2.97578e+02 -1.77090e+02 Constr. rmsd 3.13842e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2449999 vol min/aver 0.314! load imb.: force 12.1% pme mesh/force 1.097 Step Time 2450000 4900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46539e+03 2.48597e+04 1.80467e+04 1.60391e+02 3.42174e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60561e+04 -3.11606e+03 -2.57467e+05 5.86006e+02 -1.42987e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57685e+04 -8.72183e+04 4.51910e+03 2.98505e+02 -4.72697e+01 Constr. rmsd 3.03309e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2450999 vol min/aver 0.328! load imb.: force 9.3% pme mesh/force 1.152 Step Time 2451000 4902.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48736e+03 2.47768e+04 1.77978e+04 2.14443e+02 3.45441e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58601e+04 -2.21084e+03 -2.58892e+05 6.29046e+02 -1.43883e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57018e+04 -8.81814e+04 4.54107e+03 2.98148e+02 3.92322e+02 Constr. rmsd 3.15464e-06 DD step 2451999 vol min/aver 0.309 load imb.: force 8.6% pme mesh/force 1.110 Step Time 2452000 4904.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.73153e+03 2.43286e+04 1.79725e+04 1.80911e+02 3.43589e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60248e+04 -2.50841e+03 -2.58341e+05 5.72977e+02 -1.43602e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60794e+04 -8.75231e+04 4.42031e+03 3.00169e+02 -3.37300e+02 Constr. rmsd 3.10657e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2452999 vol min/aver 0.314! load imb.: force 9.1% pme mesh/force 1.114 Step Time 2453000 4906.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47510e+03 2.44869e+04 1.79859e+04 1.85464e+02 3.39778e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58249e+04 -2.70333e+03 -2.57630e+05 6.18991e+02 -1.43358e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53554e+04 -8.80028e+04 4.60805e+03 2.96294e+02 -2.81231e+02 Constr. rmsd 3.06878e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2453999 vol min/aver 0.315! load imb.: force 12.5% pme mesh/force 1.108 Step Time 2454000 4908.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68203e+03 2.44839e+04 1.80591e+04 2.00045e+02 3.44567e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60637e+04 -2.34094e+03 -2.58685e+05 6.47945e+02 -1.43444e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56641e+04 -8.77800e+04 4.69140e+03 2.97946e+02 -2.06845e+02 Constr. rmsd 3.10921e-06 DD step 2454999 vol min/aver 0.317 load imb.: force 10.9% pme mesh/force 1.116 Step Time 2455000 4910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41761e+03 2.44707e+04 1.80150e+04 2.13683e+02 3.41840e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59688e+04 -1.77397e+03 -2.59648e+05 6.05636e+02 -1.44312e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59269e+04 -8.83853e+04 4.58653e+03 2.99353e+02 1.44494e+01 Constr. rmsd 3.05233e-06 DD step 2455999 vol min/aver 0.314 load imb.: force 9.7% pme mesh/force 1.137 Step Time 2456000 4912.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64376e+03 2.40651e+04 1.79038e+04 1.77553e+02 3.53304e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60138e+04 -2.77367e+03 -2.58784e+05 5.86011e+02 -1.44635e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49256e+04 -8.97093e+04 4.71734e+03 2.93993e+02 3.80793e+02 Constr. rmsd 2.92176e-06 DD step 2456999 vol min/aver 0.311 load imb.: force 10.9% pme mesh/force 1.129 Step Time 2457000 4914.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60963e+03 2.41233e+04 1.80319e+04 1.91592e+02 3.41083e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58934e+04 -2.77288e+03 -2.58949e+05 5.81847e+02 -1.44880e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52355e+04 -8.96443e+04 4.79715e+03 2.95652e+02 -3.30768e+02 Constr. rmsd 3.11336e-06 DD step 2457999 vol min/aver 0.338 load imb.: force 12.2% pme mesh/force 1.109 Step Time 2458000 4916.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65769e+03 2.42146e+04 1.79562e+04 1.58082e+02 3.43900e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59917e+04 -2.36080e+03 -2.60283e+05 6.09741e+02 -1.45617e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51520e+04 -9.04645e+04 5.06049e+03 2.95205e+02 -4.84208e+02 Constr. rmsd 2.92117e-06 DD step 2458999 vol min/aver 0.330 load imb.: force 8.4% pme mesh/force 1.133 Step Time 2459000 4918.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52151e+03 2.37757e+04 1.79891e+04 2.03647e+02 3.47860e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60504e+04 -2.97127e+03 -2.59174e+05 5.50741e+02 -1.45576e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47873e+04 -9.07885e+04 5.20328e+03 2.93253e+02 1.55822e+02 Constr. rmsd 2.94951e-06 DD step 2459999 vol min/aver 0.328 load imb.: force 13.3% pme mesh/force 1.127 Step Time 2460000 4920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60294e+03 2.39519e+04 1.79779e+04 1.64492e+02 3.37740e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57217e+04 -2.42815e+03 -2.59786e+05 6.48399e+02 -1.45770e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50936e+04 -9.06762e+04 5.04341e+03 2.94892e+02 -5.47760e+02 Constr. rmsd 2.94066e-06 DD step 2460999 vol min/aver 0.325 load imb.: force 7.7% pme mesh/force 1.154 Step Time 2461000 4922.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59696e+03 2.42949e+04 1.77886e+04 2.07146e+02 3.45828e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56573e+04 -2.24740e+03 -2.60023e+05 6.86616e+02 -1.45581e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44478e+04 -9.11328e+04 5.17627e+03 2.91436e+02 6.44096e+02 Constr. rmsd 2.93432e-06 DD step 2461999 vol min/aver 0.307 load imb.: force 12.6% pme mesh/force 1.175 Step Time 2462000 4924.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47840e+03 2.41268e+04 1.80318e+04 2.15027e+02 3.52864e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59175e+04 -1.95772e+03 -2.59898e+05 5.82774e+02 -1.44975e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47642e+04 -9.02103e+04 5.18803e+03 2.93130e+02 1.58038e+02 Constr. rmsd 2.86625e-06 DD step 2462999 vol min/aver 0.316 load imb.: force 12.5% pme mesh/force 1.138 Step Time 2463000 4926.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51908e+03 2.42325e+04 1.80809e+04 2.23445e+02 3.42025e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57359e+04 -2.68687e+03 -2.58958e+05 5.74092e+02 -1.44859e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48396e+04 -9.00194e+04 5.28538e+03 2.93533e+02 -3.16436e+02 Constr. rmsd 3.10423e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2463999 vol min/aver 0.322! load imb.: force 9.5% pme mesh/force 1.142 Step Time 2464000 4928.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23517e+03 2.44626e+04 1.79739e+04 1.58718e+02 3.55122e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59198e+04 -2.23923e+03 -2.59509e+05 6.07320e+02 -1.44839e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51305e+04 -8.97087e+04 5.39432e+03 2.95090e+02 3.34397e+02 Constr. rmsd 3.09731e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2464999 vol min/aver 0.323! load imb.: force 7.3% pme mesh/force 1.144 Step Time 2465000 4930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45846e+03 2.41852e+04 1.80796e+04 1.80910e+02 3.31236e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56906e+04 -2.09651e+03 -2.59208e+05 5.96668e+02 -1.44800e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46892e+04 -9.01111e+04 5.29735e+03 2.92728e+02 2.16330e+02 Constr. rmsd 2.98494e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2465999 vol min/aver 0.319! load imb.: force 9.4% pme mesh/force 1.121 Step Time 2466000 4932.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42221e+03 2.45075e+04 1.78891e+04 1.66818e+02 3.39635e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58393e+04 -2.95102e+03 -2.59065e+05 5.92590e+02 -1.45202e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50347e+04 -9.01671e+04 5.29971e+03 2.94577e+02 -4.47611e+02 Constr. rmsd 3.03700e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2466999 vol min/aver 0.314! load imb.: force 9.9% pme mesh/force 1.127 Step Time 2467000 4934.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44075e+03 2.38714e+04 1.79397e+04 1.77743e+02 3.35974e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58473e+04 -2.10441e+03 -2.59469e+05 5.90562e+02 -1.45347e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46433e+04 -9.07034e+04 5.33055e+03 2.92482e+02 9.34005e+01 Constr. rmsd 3.02089e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2467999 vol min/aver 0.319! load imb.: force 9.6% pme mesh/force 1.121 Step Time 2468000 4936.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44295e+03 2.43173e+04 1.80153e+04 2.04893e+02 3.42847e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58584e+04 -2.12560e+03 -2.59544e+05 6.27140e+02 -1.44775e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54747e+04 -8.93004e+04 5.46141e+03 2.96933e+02 6.08730e+01 Constr. rmsd 3.01818e-06 DD step 2468999 vol min/aver 0.323 load imb.: force 10.2% pme mesh/force 1.136 Step Time 2469000 4938.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38677e+03 2.43270e+04 1.81260e+04 1.67764e+02 3.50625e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60463e+04 -1.88371e+03 -2.59732e+05 5.61895e+02 -1.44494e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57931e+04 -8.87005e+04 5.46642e+03 2.98637e+02 2.68623e+02 Constr. rmsd 2.91432e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2469999 vol min/aver 0.316! load imb.: force 10.8% pme mesh/force 1.142 Step Time 2470000 4940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58048e+03 2.46415e+04 1.81001e+04 1.73768e+02 3.45292e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60597e+04 -2.41367e+03 -2.58844e+05 6.23261e+02 -1.43626e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52791e+04 -8.83466e+04 5.51323e+03 2.95886e+02 1.12052e+02 Constr. rmsd 3.09658e-06 DD step 2470999 vol min/aver 0.316 load imb.: force 11.2% pme mesh/force 1.168 Step Time 2471000 4942.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72475e+03 2.41731e+04 1.80574e+04 1.81116e+02 3.57662e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60006e+04 -2.81208e+03 -2.58781e+05 6.35793e+02 -1.44243e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54222e+04 -8.88211e+04 5.66242e+03 2.96652e+02 -3.08522e+02 Constr. rmsd 2.81967e-06 DD step 2471999 vol min/aver 0.309 load imb.: force 12.4% pme mesh/force 1.162 Step Time 2472000 4944.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60053e+03 2.44311e+04 1.78581e+04 1.58732e+02 3.51026e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60984e+04 -2.73896e+03 -2.59064e+05 6.01035e+02 -1.44545e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54103e+04 -8.91344e+04 5.57389e+03 2.96588e+02 -2.29939e+02 Constr. rmsd 2.98174e-06 DD step 2472999 vol min/aver 0.322 load imb.: force 9.3% pme mesh/force 1.186 Step Time 2473000 4946.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34859e+03 2.39883e+04 1.80738e+04 1.68588e+02 3.45344e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60112e+04 -2.40416e+03 -2.59079e+05 6.19943e+02 -1.44819e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51666e+04 -8.96526e+04 5.50096e+03 2.95283e+02 4.56804e+02 Constr. rmsd 3.11990e-06 DD step 2473999 vol min/aver 0.305 load imb.: force 11.0% pme mesh/force 1.237 Step Time 2474000 4948.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43603e+03 2.40872e+04 1.80764e+04 1.78632e+02 3.41694e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60015e+04 -2.98432e+03 -2.58893e+05 6.23404e+02 -1.45057e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52314e+04 -8.98255e+04 5.50052e+03 2.95630e+02 -5.64854e+00 Constr. rmsd 3.04338e-06 DD step 2474999 vol min/aver 0.326 load imb.: force 10.2% pme mesh/force 1.146 Step Time 2475000 4950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45397e+03 2.47015e+04 1.80553e+04 1.98527e+02 3.34478e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59197e+04 -2.32931e+03 -2.59116e+05 6.34334e+02 -1.44137e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49219e+04 -8.92155e+04 5.48009e+03 2.93974e+02 -1.81362e+02 Constr. rmsd 2.99568e-06 DD step 2475999 vol min/aver 0.315 load imb.: force 10.5% pme mesh/force 1.163 Step Time 2476000 4952.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41028e+03 2.40707e+04 1.79744e+04 2.02429e+02 3.44651e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60965e+04 -2.22899e+03 -2.59062e+05 5.95627e+02 -1.44495e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55905e+04 -8.89045e+04 5.52782e+03 2.97552e+02 1.96561e+02 Constr. rmsd 2.97301e-06 DD step 2476999 vol min/aver 0.314 load imb.: force 11.9% pme mesh/force 1.118 Step Time 2477000 4954.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52170e+03 2.43602e+04 1.80175e+04 2.05814e+02 3.44064e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61737e+04 -2.03257e+03 -2.59007e+05 6.04090e+02 -1.43716e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56186e+04 -8.80970e+04 5.64123e+03 2.97703e+02 3.06366e+02 Constr. rmsd 2.95733e-06 DD step 2477999 vol min/aver 0.314 load imb.: force 11.3% pme mesh/force 1.106 Step Time 2478000 4956.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41759e+03 2.42944e+04 1.77337e+04 1.70981e+02 3.44617e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60630e+04 -2.69556e+03 -2.58903e+05 5.97618e+02 -1.44875e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52406e+04 -8.96341e+04 5.67287e+03 2.95679e+02 2.33208e+02 Constr. rmsd 2.99284e-06 DD step 2478999 vol min/aver 0.318 load imb.: force 10.5% pme mesh/force 1.109 Step Time 2479000 4958.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44103e+03 2.35779e+04 1.80147e+04 1.85148e+02 3.50125e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59327e+04 -2.33820e+03 -2.59142e+05 5.97956e+02 -1.45229e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50641e+04 -9.01653e+04 5.68463e+03 2.94735e+02 -2.18058e+02 Constr. rmsd 2.96306e-06 DD step 2479999 vol min/aver 0.319 load imb.: force 11.8% pme mesh/force 1.129 Step Time 2480000 4960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53675e+03 2.41182e+04 1.81689e+04 1.76611e+02 3.39907e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60468e+04 -2.04522e+03 -2.60262e+05 5.72458e+02 -1.45288e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51693e+04 -9.01188e+04 5.98716e+03 2.95298e+02 5.22043e+02 Constr. rmsd 3.00322e-06 DD step 2480999 vol min/aver 0.325 load imb.: force 12.0% pme mesh/force 1.114 Step Time 2481000 4962.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56109e+03 2.42441e+04 1.79286e+04 1.78925e+02 3.44101e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58862e+04 -2.53558e+03 -2.58932e+05 6.06448e+02 -1.44621e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51692e+04 -8.94520e+04 5.91015e+03 2.95297e+02 2.54467e+02 Constr. rmsd 3.14499e-06 DD step 2481999 vol min/aver 0.325 load imb.: force 7.7% pme mesh/force 1.113 Step Time 2482000 4964.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54220e+03 2.42701e+04 1.77704e+04 2.03313e+02 3.41809e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60472e+04 -2.79453e+03 -2.59113e+05 6.15302e+02 -1.45041e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51070e+04 -8.99341e+04 5.80012e+03 2.94964e+02 -1.91911e+02 Constr. rmsd 3.14905e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2482999 vol min/aver 0.314! load imb.: force 8.1% pme mesh/force 1.120 Step Time 2483000 4966.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51060e+03 2.43677e+04 1.78773e+04 2.06085e+02 3.66117e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61961e+04 -2.32029e+03 -2.59970e+05 6.47305e+02 -1.44824e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57725e+04 -8.90518e+04 5.90386e+03 2.98527e+02 -6.23455e+01 Constr. rmsd 2.97984e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2483999 vol min/aver 0.319! load imb.: force 7.1% pme mesh/force 1.130 Step Time 2484000 4968.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54537e+03 2.43355e+04 1.79163e+04 2.17880e+02 3.37892e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61918e+04 -2.38414e+03 -2.58957e+05 6.24374e+02 -1.44131e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53279e+04 -8.88034e+04 5.84984e+03 2.96147e+02 -5.20969e+02 Constr. rmsd 2.97032e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2484999 vol min/aver 0.319! load imb.: force 9.6% pme mesh/force 1.098 Step Time 2485000 4970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60588e+03 2.46960e+04 1.79294e+04 1.98090e+02 3.38349e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60420e+04 -3.00501e+03 -2.58482e+05 5.97292e+02 -1.44035e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54250e+04 -8.86096e+04 5.88836e+03 2.96666e+02 -3.15820e+02 Constr. rmsd 3.02214e-06 DD step 2485999 vol min/aver 0.314 load imb.: force 12.4% pme mesh/force 1.118 Step Time 2486000 4972.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47170e+03 2.45196e+04 1.80495e+04 1.66298e+02 3.47194e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60892e+04 -2.07621e+03 -2.59018e+05 6.42455e+02 -1.43683e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52660e+04 -8.84173e+04 5.83636e+03 2.95815e+02 3.93925e+02 Constr. rmsd 3.06434e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2486999 vol min/aver 0.298! load imb.: force 13.1% pme mesh/force 1.140 Step Time 2487000 4974.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39237e+03 2.39308e+04 1.82032e+04 2.08340e+02 3.38685e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62293e+04 -2.03012e+03 -2.59727e+05 6.17579e+02 -1.44789e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52902e+04 -8.94983e+04 5.81280e+03 2.95945e+02 -6.53186e+01 Constr. rmsd 3.06472e-06 DD step 2487999 vol min/aver 0.304 load imb.: force 9.9% pme mesh/force 1.147 Step Time 2488000 4976.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47656e+03 2.44880e+04 1.79333e+04 1.80830e+02 3.42599e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60207e+04 -2.36702e+03 -2.58661e+05 6.42173e+02 -1.43861e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52479e+04 -8.86130e+04 6.04827e+03 2.95719e+02 2.13992e+02 Constr. rmsd 2.91510e-06 DD step 2488999 vol min/aver 0.300 load imb.: force 9.8% pme mesh/force 1.096 Step Time 2489000 4978.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57337e+03 2.43873e+04 1.79012e+04 2.38538e+02 3.31872e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61695e+04 -2.72134e+03 -2.58660e+05 5.98756e+02 -1.44194e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50917e+04 -8.91025e+04 5.99500e+03 2.94882e+02 -2.97794e+02 Constr. rmsd 3.07506e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2489999 vol min/aver 0.309! load imb.: force 9.0% pme mesh/force 1.130 Step Time 2490000 4980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56996e+03 2.45128e+04 1.78439e+04 1.85424e+02 3.40801e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62074e+04 -1.96062e+03 -2.59796e+05 5.93542e+02 -1.44436e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47763e+04 -8.96597e+04 6.10646e+03 2.93194e+02 -7.70249e+01 Constr. rmsd 2.98629e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2490999 vol min/aver 0.294! load imb.: force 8.7% pme mesh/force 1.162 Step Time 2491000 4982.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45166e+03 2.43265e+04 1.80694e+04 1.91852e+02 3.43651e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61631e+04 -1.87551e+03 -2.59893e+05 6.26760e+02 -1.44502e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57400e+04 -8.87623e+04 6.13979e+03 2.98352e+02 2.14720e+02 Constr. rmsd 3.14270e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2491999 vol min/aver 0.308! load imb.: force 9.9% pme mesh/force 1.074 Step Time 2492000 4984.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41468e+03 2.42923e+04 1.79210e+04 1.82817e+02 3.46814e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61623e+04 -2.61749e+03 -2.58916e+05 6.65914e+02 -1.44427e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51487e+04 -8.92780e+04 6.20894e+03 2.95187e+02 -6.62286e+01 Constr. rmsd 2.95494e-06 DD step 2492999 vol min/aver 0.300 load imb.: force 12.6% pme mesh/force 1.116 Step Time 2493000 4986.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44703e+03 2.43819e+04 1.79096e+04 1.94385e+02 3.38478e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60659e+04 -2.44446e+03 -2.58961e+05 6.33815e+02 -1.44388e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54632e+04 -8.89252e+04 6.12957e+03 2.96871e+02 -2.71391e+02 Constr. rmsd 2.99459e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2493999 vol min/aver 0.308! load imb.: force 12.1% pme mesh/force 1.158 Step Time 2494000 4988.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63791e+03 2.47403e+04 1.78238e+04 1.65534e+02 3.34327e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61134e+04 -2.30514e+03 -2.59351e+05 6.22474e+02 -1.44210e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51011e+04 -8.91085e+04 6.35765e+03 2.94933e+02 -3.11001e+01 Constr. rmsd 2.97804e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2494999 vol min/aver 0.310! load imb.: force 11.1% pme mesh/force 1.095 Step Time 2495000 4990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47338e+03 2.41835e+04 1.77393e+04 2.05473e+02 3.48212e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63346e+04 -2.80528e+03 -2.59143e+05 6.04818e+02 -1.44925e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55404e+04 -8.93842e+04 6.28023e+03 2.97284e+02 9.40907e+01 Constr. rmsd 2.95507e-06 DD load balancing is limited by minimum cell size in dimension X DD step 2495999 vol min/aver 0.289! load imb.: force 9.5% pme mesh/force 1.106 Step Time 2496000 4992.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44601e+03 2.41441e+04 1.77769e+04 1.79702e+02 3.49781e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61468e+04 -2.70001e+03 -2.58989e+05 6.35113e+02 -1.44862e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52958e+04 -8.95663e+04 6.35471e+03 2.95975e+02 3.42282e+02 Constr. rmsd 3.09583e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2496999 vol min/aver 0.286! load imb.: force 11.1% pme mesh/force 1.110 Step Time 2497000 4994.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44240e+03 2.44366e+04 1.78778e+04 2.13633e+02 3.40655e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62576e+04 -2.40786e+03 -2.58647e+05 5.97175e+02 -1.43823e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56260e+04 -8.81974e+04 6.32402e+03 2.97742e+02 5.28889e+01 Constr. rmsd 3.13476e-06 DD step 2497999 vol min/aver 0.291 load imb.: force 19.2% pme mesh/force 1.066 Step Time 2498000 4996.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56534e+03 2.42243e+04 1.78366e+04 1.89530e+02 3.44569e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61116e+04 -1.97654e+03 -2.59555e+05 6.20546e+02 -1.44538e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53918e+04 -8.91462e+04 6.48293e+03 2.96489e+02 6.63339e+02 Constr. rmsd 3.19722e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2498999 vol min/aver 0.296! load imb.: force 9.5% pme mesh/force 1.079 Step Time 2499000 4998.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39775e+03 2.41592e+04 1.78581e+04 2.21933e+02 3.38630e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61315e+04 -1.36527e+03 -2.60162e+05 5.94550e+02 -1.44778e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45164e+04 -9.02620e+04 6.33698e+03 2.91803e+02 1.97115e+02 Constr. rmsd 3.02110e-06 DD step 2499999 vol min/aver 0.310 load imb.: force 21.0% pme mesh/force 1.007 Step Time 2500000 5000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49348e+03 2.44159e+04 1.78003e+04 1.99066e+02 3.46835e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61204e+04 -2.06358e+03 -2.59727e+05 6.08450e+02 -1.44685e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55586e+04 -8.91264e+04 6.40242e+03 2.97381e+02 4.91518e+01 Constr. rmsd 3.00830e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2500999 vol min/aver 0.308! load imb.: force 10.0% pme mesh/force 1.050 Step Time 2501000 5002.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47243e+03 2.45346e+04 1.79119e+04 1.90627e+02 3.51493e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61387e+04 -1.92299e+03 -2.58841e+05 6.18569e+02 -1.43382e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53321e+04 -8.80502e+04 6.28215e+03 2.96169e+02 1.14409e+02 Constr. rmsd 3.09234e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2501999 vol min/aver 0.292! load imb.: force 11.2% pme mesh/force 1.053 Step Time 2502000 5004.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71413e+03 2.40510e+04 1.79101e+04 1.95128e+02 3.49376e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62813e+04 -1.41322e+03 -2.60138e+05 6.08153e+02 -1.44297e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54898e+04 -8.88074e+04 6.38782e+03 2.97013e+02 6.01048e+01 Constr. rmsd 3.11468e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2502999 vol min/aver 0.290! load imb.: force 12.4% pme mesh/force 1.094 Step Time 2503000 5006.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72188e+03 2.47782e+04 1.78348e+04 1.96348e+02 3.40751e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63876e+04 -2.42575e+03 -2.59027e+05 6.11397e+02 -1.43515e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54128e+04 -8.81023e+04 6.66748e+03 2.96601e+02 -3.86443e+02 Constr. rmsd 3.02340e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2503999 vol min/aver 0.297! load imb.: force 10.2% pme mesh/force 1.109 Step Time 2504000 5008.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60704e+03 2.47180e+04 1.78631e+04 1.77941e+02 3.38942e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59780e+04 -2.09442e+03 -2.58388e+05 6.53271e+02 -1.43096e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57862e+04 -8.73097e+04 6.43388e+03 2.98600e+02 -1.11105e+02 Constr. rmsd 2.87695e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2504999 vol min/aver 0.301! load imb.: force 9.8% pme mesh/force 1.094 Step Time 2505000 5010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54031e+03 2.45917e+04 1.77889e+04 2.02916e+02 3.45332e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62640e+04 -2.28045e+03 -2.58637e+05 6.35756e+02 -1.43440e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59692e+04 -8.74712e+04 6.50972e+03 2.99579e+02 -4.90501e+01 Constr. rmsd 3.13683e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2505999 vol min/aver 0.302! load imb.: force 20.6% pme mesh/force 1.061 Step Time 2506000 5012.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41861e+03 2.45273e+04 1.79414e+04 1.96049e+02 3.50813e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62976e+04 -2.94542e+03 -2.58686e+05 6.46416e+02 -1.44095e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59020e+04 -8.81934e+04 6.62030e+03 2.99219e+02 3.44955e+01 Constr. rmsd 3.02124e-06 DD step 2506999 vol min/aver 0.310 load imb.: force 13.0% pme mesh/force 1.093 Step Time 2507000 5014.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31831e+03 2.47670e+04 1.78963e+04 1.88315e+02 3.38272e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61258e+04 -2.61769e+03 -2.58529e+05 5.87309e+02 -1.43881e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54562e+04 -8.84250e+04 6.69545e+03 2.96833e+02 -2.71034e+02 Constr. rmsd 2.95068e-06 DD step 2507999 vol min/aver 0.288 load imb.: force 9.9% pme mesh/force 1.090 Step Time 2508000 5016.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54751e+03 2.43687e+04 1.77891e+04 1.81099e+02 3.36263e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60488e+04 -1.44049e+03 -2.60202e+05 6.04701e+02 -1.44740e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53854e+04 -8.93548e+04 6.73227e+03 2.96455e+02 -4.48462e+01 Constr. rmsd 3.11341e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2508999 vol min/aver 0.244! load imb.: force 27.6% pme mesh/force 0.989 Step Time 2509000 5018.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46188e+03 2.45602e+04 1.80755e+04 1.71759e+02 3.49523e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64707e+04 -2.84029e+03 -2.58647e+05 5.73198e+02 -1.43679e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53090e+04 -8.83698e+04 6.58496e+03 2.96046e+02 -2.33953e+02 Constr. rmsd 2.96910e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2509999 vol min/aver 0.313! load imb.: force 10.9% pme mesh/force 1.056 Step Time 2510000 5020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37833e+03 2.42828e+04 1.80209e+04 1.72625e+02 3.43320e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60908e+04 -1.48212e+03 -2.60044e+05 6.03090e+02 -1.44544e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57697e+04 -8.87745e+04 6.69351e+03 2.98512e+02 4.18071e+02 Constr. rmsd 2.96180e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2510999 vol min/aver 0.322! load imb.: force 25.9% pme mesh/force 1.070 Step Time 2511000 5022.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40382e+03 2.39996e+04 1.79531e+04 2.12347e+02 3.48517e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61521e+04 -2.63803e+03 -2.59301e+05 5.86519e+02 -1.45146e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42953e+04 -9.08509e+04 6.83858e+03 2.90620e+02 -3.16115e+02 Constr. rmsd 3.02707e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2511999 vol min/aver 0.321! load imb.: force 11.0% pme mesh/force 1.097 Step Time 2512000 5024.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43285e+03 2.42846e+04 1.78597e+04 1.90663e+02 3.45945e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62035e+04 -1.85575e+03 -2.59657e+05 6.29364e+02 -1.44452e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53316e+04 -8.91204e+04 6.89690e+03 2.96167e+02 -2.14483e+02 Constr. rmsd 3.12687e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2512999 vol min/aver 0.313! load imb.: force 8.3% pme mesh/force 1.100 Step Time 2513000 5026.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55730e+03 2.42402e+04 1.79554e+04 1.87880e+02 3.37675e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59906e+04 -2.48529e+03 -2.59114e+05 6.06693e+02 -1.44685e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52651e+04 -8.94195e+04 6.71808e+03 2.95810e+02 -2.79827e+02 Constr. rmsd 3.01569e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2513999 vol min/aver 0.295! load imb.: force 7.8% pme mesh/force 1.099 Step Time 2514000 5028.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57609e+03 2.45115e+04 1.77718e+04 2.31678e+02 3.32101e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58649e+04 -2.79014e+03 -2.58183e+05 6.00434e+02 -1.44096e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43969e+04 -8.96987e+04 6.95059e+03 2.91163e+02 -1.78663e+02 Constr. rmsd 2.95111e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2514999 vol min/aver 0.311! load imb.: force 10.8% pme mesh/force 1.076 Step Time 2515000 5030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41071e+03 2.45902e+04 1.80536e+04 1.58285e+02 3.34582e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59855e+04 -2.20361e+03 -2.59463e+05 6.34567e+02 -1.44488e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54649e+04 -8.90228e+04 7.06139e+03 2.96880e+02 3.89632e+02 Constr. rmsd 3.00599e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2515999 vol min/aver 0.266! load imb.: force 8.5% pme mesh/force 1.090 Step Time 2516000 5032.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48712e+03 2.43907e+04 1.80464e+04 1.95989e+02 3.40317e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60989e+04 -2.47425e+03 -2.58663e+05 6.24039e+02 -1.43891e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56262e+04 -8.82643e+04 7.09735e+03 2.97744e+02 5.62687e+01 Constr. rmsd 3.11843e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2516999 vol min/aver 0.269! load imb.: force 8.6% pme mesh/force 1.122 Step Time 2517000 5034.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45076e+03 2.44072e+04 1.78093e+04 1.39585e+02 3.46727e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62629e+04 -1.99240e+03 -2.58784e+05 6.18899e+02 -1.43620e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60026e+04 -8.76176e+04 7.08875e+03 2.99758e+02 4.87360e+02 Constr. rmsd 3.07964e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2517999 vol min/aver 0.273! load imb.: force 11.5% pme mesh/force 1.094 Step Time 2518000 5036.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52207e+03 2.42552e+04 1.80349e+04 1.89481e+02 3.40688e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58329e+04 -2.24884e+03 -2.59104e+05 5.98981e+02 -1.44513e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47872e+04 -8.97255e+04 7.18072e+03 2.93253e+02 2.84010e+02 Constr. rmsd 2.93301e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2518999 vol min/aver 0.263! load imb.: force 13.3% pme mesh/force 1.062 Step Time 2519000 5038.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45799e+03 2.38277e+04 1.79726e+04 2.14897e+02 3.46517e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58970e+04 -2.75670e+03 -2.58405e+05 5.85665e+02 -1.44740e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56184e+04 -8.91218e+04 7.23091e+03 2.97702e+02 -1.24233e+02 Constr. rmsd 3.04956e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2519999 vol min/aver 0.264! load imb.: force 24.5% pme mesh/force 1.060 Step Time 2520000 5040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61020e+03 2.42230e+04 1.79447e+04 1.70349e+02 3.37751e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60582e+04 -2.84907e+03 -2.59055e+05 5.96166e+02 -1.44924e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54934e+04 -8.94307e+04 7.29759e+03 2.97032e+02 -2.74829e+02 Constr. rmsd 2.92200e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2520999 vol min/aver 0.305! load imb.: force 14.5% pme mesh/force 1.065 Step Time 2521000 5042.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41891e+03 2.40579e+04 1.79752e+04 1.73526e+02 3.52806e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61001e+04 -1.92283e+03 -2.60066e+05 5.99195e+02 -1.45136e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46646e+04 -9.04711e+04 7.45891e+03 2.92596e+02 9.51653e+01 Constr. rmsd 2.99546e-06 DD step 2521999 vol min/aver 0.315 load imb.: force 8.8% pme mesh/force 1.097 Step Time 2522000 5044.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47527e+03 2.39894e+04 1.80293e+04 1.67402e+02 3.48656e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58415e+04 -2.05829e+03 -2.59690e+05 5.92201e+02 -1.45166e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48500e+04 -9.03164e+04 7.56272e+03 2.93589e+02 4.28340e+02 Constr. rmsd 2.99765e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2522999 vol min/aver 0.306! load imb.: force 10.6% pme mesh/force 1.079 Step Time 2523000 5046.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61644e+03 2.42244e+04 1.78746e+04 2.12766e+02 3.39722e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59032e+04 -2.04510e+03 -2.59622e+05 6.25687e+02 -1.44813e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53936e+04 -8.94195e+04 7.32067e+03 2.96499e+02 2.58755e+02 Constr. rmsd 3.05392e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2523999 vol min/aver 0.303! load imb.: force 11.6% pme mesh/force 1.082 Step Time 2524000 5048.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58177e+03 2.39875e+04 1.79583e+04 2.09788e+02 3.37117e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60317e+04 -2.90867e+03 -2.58693e+05 5.88188e+02 -1.44873e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57785e+04 -8.90948e+04 7.35577e+03 2.98559e+02 -4.84465e+02 Constr. rmsd 3.11227e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2524999 vol min/aver 0.298! load imb.: force 7.8% pme mesh/force 1.093 Step Time 2525000 5050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44042e+03 2.44731e+04 1.78894e+04 1.85037e+02 3.28108e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60595e+04 -2.78590e+03 -2.58474e+05 6.20102e+02 -1.44312e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46529e+04 -8.96586e+04 7.41096e+03 2.92534e+02 -9.99472e+01 Constr. rmsd 2.97211e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2525999 vol min/aver 0.300! load imb.: force 8.8% pme mesh/force 1.121 Step Time 2526000 5052.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40382e+03 2.38733e+04 1.78451e+04 1.75602e+02 3.47406e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59463e+04 -2.22065e+03 -2.58885e+05 6.33631e+02 -1.44754e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48547e+04 -8.98994e+04 7.33218e+03 2.93614e+02 3.84020e+02 Constr. rmsd 3.09694e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2526999 vol min/aver 0.323! load imb.: force 9.4% pme mesh/force 1.077 Step Time 2527000 5054.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52181e+03 2.42449e+04 1.78985e+04 1.81568e+02 3.29761e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58579e+04 -2.67112e+03 -2.58565e+05 5.64560e+02 -1.44670e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55449e+04 -8.91248e+04 7.46087e+03 2.97308e+02 3.42088e+01 Constr. rmsd 3.03387e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2527999 vol min/aver 0.312! load imb.: force 10.1% pme mesh/force 1.084 Step Time 2528000 5056.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35949e+03 2.42483e+04 1.78756e+04 1.89996e+02 3.35644e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59198e+04 -2.08929e+03 -2.59001e+05 6.14782e+02 -1.44526e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47939e+04 -8.97318e+04 7.55675e+03 2.93289e+02 4.08324e+02 Constr. rmsd 3.02918e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2528999 vol min/aver 0.297! load imb.: force 9.5% pme mesh/force 1.072 Step Time 2529000 5058.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34087e+03 2.42180e+04 1.79005e+04 1.97034e+02 3.50834e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58576e+04 -2.61812e+03 -2.58902e+05 5.99411e+02 -1.44898e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56286e+04 -8.92699e+04 7.73002e+03 2.97756e+02 -8.05498e+01 Constr. rmsd 3.03621e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2529999 vol min/aver 0.298! load imb.: force 10.7% pme mesh/force 1.086 Step Time 2530000 5060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46886e+03 2.46220e+04 1.79905e+04 2.43892e+02 3.40824e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58220e+04 -2.55852e+03 -2.59015e+05 6.02617e+02 -1.44416e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55162e+04 -8.88996e+04 7.68144e+03 2.97155e+02 1.00989e+02 Constr. rmsd 3.01890e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2530999 vol min/aver 0.319! load imb.: force 8.5% pme mesh/force 1.091 Step Time 2531000 5062.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42869e+03 2.41349e+04 1.79105e+04 1.56176e+02 3.54701e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57070e+04 -2.06914e+03 -2.59548e+05 5.89433e+02 -1.45143e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54016e+04 -8.97415e+04 7.65405e+03 2.96541e+02 1.07449e+02 Constr. rmsd 2.95772e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2531999 vol min/aver 0.307! load imb.: force 13.0% pme mesh/force 1.093 Step Time 2532000 5064.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47437e+03 2.40106e+04 1.79832e+04 2.24954e+02 3.45031e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59097e+04 -2.68933e+03 -2.58651e+05 5.84610e+02 -1.44702e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52899e+04 -8.94123e+04 7.69184e+03 2.95943e+02 -2.25056e+02 Constr. rmsd 2.97518e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2532999 vol min/aver 0.296! load imb.: force 8.7% pme mesh/force 1.092 Step Time 2533000 5066.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69494e+03 2.46036e+04 1.78983e+04 1.72461e+02 3.42180e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58990e+04 -2.27427e+03 -2.59466e+05 5.81996e+02 -1.44468e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50762e+04 -8.93916e+04 7.79704e+03 2.94799e+02 -6.21990e+01 Constr. rmsd 3.02664e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2533999 vol min/aver 0.319! load imb.: force 13.2% pme mesh/force 1.101 Step Time 2534000 5068.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40763e+03 2.40140e+04 1.78114e+04 1.98086e+02 3.50064e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60352e+04 -2.02652e+03 -2.59576e+05 5.73036e+02 -1.45062e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55165e+04 -8.95459e+04 7.79244e+03 2.97156e+02 4.16185e+02 Constr. rmsd 2.89495e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2534999 vol min/aver 0.331! load imb.: force 12.1% pme mesh/force 1.061 Step Time 2535000 5070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44679e+03 2.43371e+04 1.78612e+04 2.07814e+02 3.24731e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55670e+04 -2.10915e+03 -2.59520e+05 5.63292e+02 -1.45398e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47679e+04 -9.06302e+04 7.86844e+03 2.93149e+02 4.49738e+01 Constr. rmsd 2.95384e-06 DD step 2535999 vol min/aver 0.314 load imb.: force 11.3% pme mesh/force 1.080 Step Time 2536000 5072.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62046e+03 2.38816e+04 1.78080e+04 2.13880e+02 3.31987e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58453e+04 -1.67957e+03 -2.60302e+05 5.89163e+02 -1.45703e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53228e+04 -9.03799e+04 7.80583e+03 2.96119e+02 -2.55629e+02 Constr. rmsd 3.07579e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2536999 vol min/aver 0.319! load imb.: force 10.2% pme mesh/force 1.069 Step Time 2537000 5074.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52984e+03 2.41768e+04 1.78460e+04 1.74841e+02 3.37773e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57917e+04 -2.79937e+03 -2.58792e+05 6.18401e+02 -1.45076e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41043e+04 -9.09720e+04 7.85449e+03 2.89597e+02 -8.05547e+00 Constr. rmsd 2.96562e-06 DD step 2537999 vol min/aver 0.308 load imb.: force 11.5% pme mesh/force 1.086 Step Time 2538000 5076.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60985e+03 2.42845e+04 1.80016e+04 1.91457e+02 3.34360e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58279e+04 -2.96552e+03 -2.58339e+05 6.04230e+02 -1.44442e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49485e+04 -8.94933e+04 7.81306e+03 2.94116e+02 1.14390e+01 Constr. rmsd 2.94307e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2538999 vol min/aver 0.313! load imb.: force 9.8% pme mesh/force 1.091 Step Time 2539000 5078.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50303e+03 2.44904e+04 1.79357e+04 1.92915e+02 3.36812e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57382e+04 -2.63102e+03 -2.58454e+05 5.79350e+02 -1.44277e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52459e+04 -8.90310e+04 7.81838e+03 2.95708e+02 -1.46806e+02 Constr. rmsd 3.08338e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2539999 vol min/aver 0.310! load imb.: force 10.9% pme mesh/force 1.068 Step Time 2540000 5080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45737e+03 2.42848e+04 1.78853e+04 2.05586e+02 3.47062e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57570e+04 -2.29924e+03 -2.58936e+05 5.68025e+02 -1.44606e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57304e+04 -8.88757e+04 7.92061e+03 2.98301e+02 3.45593e+02 Constr. rmsd 2.92827e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2540999 vol min/aver 0.300! load imb.: force 9.2% pme mesh/force 1.078 Step Time 2541000 5082.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44741e+03 2.44438e+04 1.79602e+04 2.22370e+02 3.43663e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58484e+04 -2.32909e+03 -2.59113e+05 5.79141e+02 -1.44504e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51589e+04 -8.93454e+04 7.93304e+03 2.95242e+02 -2.54338e+01 Constr. rmsd 2.97618e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2541999 vol min/aver 0.281! load imb.: force 8.6% pme mesh/force 1.087 Step Time 2542000 5084.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41941e+03 2.44660e+04 1.80208e+04 1.99594e+02 3.36798e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57092e+04 -2.31017e+03 -2.58514e+05 5.95371e+02 -1.44046e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53704e+04 -8.86757e+04 7.95903e+03 2.96374e+02 9.41548e+01 Constr. rmsd 3.04539e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2542999 vol min/aver 0.297! load imb.: force 12.6% pme mesh/force 1.115 Step Time 2543000 5086.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59905e+03 2.42400e+04 1.79454e+04 1.75012e+02 3.42404e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59318e+04 -1.84401e+03 -2.59435e+05 6.26036e+02 -1.44337e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48135e+04 -8.95238e+04 8.07938e+03 2.93393e+02 6.24190e+02 Constr. rmsd 2.95908e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2543999 vol min/aver 0.291! load imb.: force 11.0% pme mesh/force 1.071 Step Time 2544000 5088.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44887e+03 2.45447e+04 1.79738e+04 2.09299e+02 3.41092e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59431e+04 -2.80388e+03 -2.58312e+05 5.72411e+02 -1.44013e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53586e+04 -8.86543e+04 8.20474e+03 2.96311e+02 -2.72558e+02 Constr. rmsd 3.10760e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2544999 vol min/aver 0.301! load imb.: force 16.4% pme mesh/force 1.107 Step Time 2545000 5090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56746e+03 2.44829e+04 1.79121e+04 1.87651e+02 3.43707e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58707e+04 -2.92251e+03 -2.58011e+05 6.41789e+02 -1.43834e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49543e+04 -8.88799e+04 8.11156e+03 2.94147e+02 -2.46460e+02 Constr. rmsd 2.96912e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2545999 vol min/aver 0.324! load imb.: force 12.8% pme mesh/force 1.111 Step Time 2546000 5092.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53740e+03 2.46296e+04 1.79392e+04 1.93251e+02 3.33739e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61390e+04 -2.51951e+03 -2.58396e+05 5.92060e+02 -1.43548e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55285e+04 -8.80192e+04 8.19710e+03 2.97220e+02 -3.74134e+02 Constr. rmsd 2.97414e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2546999 vol min/aver 0.312! load imb.: force 11.1% pme mesh/force 1.108 Step Time 2547000 5094.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41107e+03 2.46588e+04 1.78849e+04 1.56772e+02 3.48244e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61300e+04 -1.87792e+03 -2.59753e+05 5.95036e+02 -1.44312e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50016e+04 -8.93104e+04 8.38700e+03 2.94400e+02 2.06514e+02 Constr. rmsd 2.95530e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2547999 vol min/aver 0.302! load imb.: force 8.2% pme mesh/force 1.116 Step Time 2548000 5096.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59670e+03 2.42976e+04 1.78891e+04 2.26884e+02 3.30623e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57129e+04 -1.59271e+03 -2.59664e+05 6.17958e+02 -1.44609e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53076e+04 -8.93018e+04 8.48149e+03 2.96038e+02 -5.13409e+00 Constr. rmsd 3.03525e-06 DD step 2548999 vol min/aver 0.303 load imb.: force 11.7% pme mesh/force 1.152 Step Time 2549000 5098.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36102e+03 2.44776e+04 1.79235e+04 1.87879e+02 3.43485e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60328e+04 -2.61297e+03 -2.58935e+05 6.31054e+02 -1.44499e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53623e+04 -8.91365e+04 8.47241e+03 2.96331e+02 9.67635e+00 Constr. rmsd 2.91741e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2549999 vol min/aver 0.292! load imb.: force 12.6% pme mesh/force 1.097 Step Time 2550000 5100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56549e+03 2.39486e+04 1.77957e+04 2.20215e+02 3.57714e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60611e+04 -1.74016e+03 -2.59462e+05 5.99074e+02 -1.44434e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50694e+04 -8.93651e+04 8.50788e+03 2.94763e+02 2.25354e+02 Constr. rmsd 3.16579e-06 DD step 2550999 vol min/aver 0.296 load imb.: force 13.2% pme mesh/force 1.106 Step Time 2551000 5102.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31501e+03 2.41029e+04 1.79236e+04 1.67531e+02 3.46052e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60439e+04 -2.66693e+03 -2.59071e+05 5.93253e+02 -1.45131e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48856e+04 -9.02458e+04 8.46878e+03 2.93779e+02 6.99093e+01 Constr. rmsd 2.95309e-06 DD step 2551999 vol min/aver 0.282 load imb.: force 10.4% pme mesh/force 1.150 Step Time 2552000 5104.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47320e+03 2.40220e+04 1.78102e+04 1.65490e+02 3.46620e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58884e+04 -2.17181e+03 -2.59386e+05 5.62833e+02 -1.45169e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45457e+04 -9.06237e+04 8.33098e+03 2.91960e+02 -2.23098e+01 Constr. rmsd 3.03087e-06 DD step 2552999 vol min/aver 0.285 load imb.: force 12.4% pme mesh/force 1.153 Step Time 2553000 5106.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37445e+03 2.39125e+04 1.77121e+04 1.74164e+02 3.38450e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58153e+04 -2.43733e+03 -2.59576e+05 5.84531e+02 -1.46056e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43983e+04 -9.16573e+04 8.29370e+03 2.91171e+02 -5.24664e+02 Constr. rmsd 2.91493e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2553999 vol min/aver 0.299! load imb.: force 9.8% pme mesh/force 1.100 Step Time 2554000 5108.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54909e+03 2.41402e+04 1.76554e+04 1.88688e+02 3.38870e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58284e+04 -2.86997e+03 -2.59334e+05 5.97955e+02 -1.45855e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55172e+04 -9.03381e+04 8.53306e+03 2.97160e+02 -4.70479e+01 Constr. rmsd 2.96703e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2554999 vol min/aver 0.299! load imb.: force 9.0% pme mesh/force 1.133 Step Time 2555000 5110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65739e+03 2.42763e+04 1.79665e+04 1.71756e+02 3.48012e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57235e+04 -2.65623e+03 -2.58703e+05 6.14634e+02 -1.44469e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47288e+04 -8.97400e+04 8.57315e+03 2.92940e+02 -1.51073e+02 Constr. rmsd 2.95923e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2555999 vol min/aver 0.310! load imb.: force 12.1% pme mesh/force 1.090 Step Time 2556000 5112.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36684e+03 2.40972e+04 1.78863e+04 1.88866e+02 3.48214e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58297e+04 -1.93903e+03 -2.59819e+05 6.29740e+02 -1.45277e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46624e+04 -9.06143e+04 8.66017e+03 2.92585e+02 1.22711e+02 Constr. rmsd 2.99126e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2556999 vol min/aver 0.306! load imb.: force 10.7% pme mesh/force 1.089 Step Time 2557000 5114.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30652e+03 2.44254e+04 1.78449e+04 1.82973e+02 3.42398e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60179e+04 -2.38401e+03 -2.59453e+05 6.17445e+02 -1.45018e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54478e+04 -8.95704e+04 8.70636e+03 2.96789e+02 7.87408e+00 Constr. rmsd 2.98722e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2557999 vol min/aver 0.301! load imb.: force 8.4% pme mesh/force 1.163 Step Time 2558000 5116.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62189e+03 2.40183e+04 1.78704e+04 1.90779e+02 3.51491e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60376e+04 -2.39457e+03 -2.59274e+05 5.82240e+02 -1.44832e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46489e+04 -9.01832e+04 8.64888e+03 2.92512e+02 -2.72377e+02 Constr. rmsd 3.00084e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2558999 vol min/aver 0.315! load imb.: force 8.9% pme mesh/force 1.112 Step Time 2559000 5118.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28145e+03 2.38752e+04 1.77339e+04 1.89670e+02 3.43875e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61255e+04 -2.13354e+03 -2.60179e+05 5.88023e+02 -1.46080e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51980e+04 -9.08823e+04 8.63425e+03 2.95451e+02 3.01053e+02 Constr. rmsd 3.02054e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2559999 vol min/aver 0.317! load imb.: force 12.3% pme mesh/force 1.057 Step Time 2560000 5120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59775e+03 2.44020e+04 1.79969e+04 1.90077e+02 3.47360e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60653e+04 -2.48421e+03 -2.59201e+05 5.98666e+02 -1.44361e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45904e+04 -8.97703e+04 8.59321e+03 2.92199e+02 -2.06849e+02 Constr. rmsd 2.90355e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2560999 vol min/aver 0.308! load imb.: force 10.1% pme mesh/force 1.093 Step Time 2561000 5122.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51848e+03 2.41548e+04 1.76964e+04 2.19597e+02 3.48107e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60274e+04 -2.21073e+03 -2.58769e+05 6.00350e+02 -1.44281e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50115e+04 -8.92698e+04 8.41370e+03 2.94453e+02 -2.58588e+02 Constr. rmsd 3.01765e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2561999 vol min/aver 0.302! load imb.: force 11.9% pme mesh/force 1.131 Step Time 2562000 5124.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39847e+03 2.41330e+04 1.78532e+04 1.98183e+02 3.45286e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59138e+04 -2.38711e+03 -2.59346e+05 5.85152e+02 -1.45198e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51036e+04 -9.00947e+04 8.64420e+03 2.94946e+02 6.21762e+01 Constr. rmsd 2.95804e-06 DD step 2562999 vol min/aver 0.309 load imb.: force 9.4% pme mesh/force 1.091 Step Time 2563000 5126.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38202e+03 2.45435e+04 1.80381e+04 1.95372e+02 3.46140e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58652e+04 -1.44322e+03 -2.59787e+05 6.04132e+02 -1.44140e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41624e+04 -8.99780e+04 8.82402e+03 2.89908e+02 2.67602e+02 Constr. rmsd 2.98388e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2563999 vol min/aver 0.312! load imb.: force 7.7% pme mesh/force 1.113 Step Time 2564000 5128.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55098e+03 2.44884e+04 1.79653e+04 2.03310e+02 3.53172e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57961e+04 -1.94607e+03 -2.59342e+05 6.60116e+02 -1.44092e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49102e+04 -8.91823e+04 8.84348e+03 2.93911e+02 2.58331e+02 Constr. rmsd 2.83945e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2564999 vol min/aver 0.326! load imb.: force 9.1% pme mesh/force 1.103 Step Time 2565000 5130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58032e+03 2.46339e+04 1.78795e+04 1.88708e+02 3.39861e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58048e+04 -2.37529e+03 -2.58734e+05 6.12854e+02 -1.44011e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50561e+04 -8.89549e+04 8.94559e+03 2.94692e+02 1.00989e+02 Constr. rmsd 2.89620e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2565999 vol min/aver 0.322! load imb.: force 10.4% pme mesh/force 1.136 Step Time 2566000 5132.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59041e+03 2.39782e+04 1.78221e+04 1.77850e+02 3.51279e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60610e+04 -1.34447e+03 -2.60027e+05 6.01036e+02 -1.44628e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52538e+04 -8.93743e+04 8.95724e+03 2.95750e+02 1.07763e+02 Constr. rmsd 3.02963e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2566999 vol min/aver 0.310! load imb.: force 9.2% pme mesh/force 1.126 Step Time 2567000 5134.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35778e+03 2.43450e+04 1.77851e+04 1.83074e+02 3.48320e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59798e+04 -1.72283e+03 -2.59739e+05 5.77020e+02 -1.44751e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47896e+04 -8.99613e+04 9.01103e+03 2.93265e+02 4.05562e+02 Constr. rmsd 3.11922e-06 DD step 2567999 vol min/aver 0.299 load imb.: force 8.4% pme mesh/force 1.150 Step Time 2568000 5136.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46219e+03 2.40522e+04 1.80142e+04 1.95427e+02 3.52934e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58927e+04 -1.97601e+03 -2.59992e+05 5.76262e+02 -1.45245e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52842e+04 -8.99611e+04 9.09813e+03 2.95913e+02 3.74260e+02 Constr. rmsd 2.89579e-06 DD step 2568999 vol min/aver 0.317 load imb.: force 8.8% pme mesh/force 1.139 Step Time 2569000 5138.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43793e+03 2.43652e+04 1.78910e+04 1.90631e+02 3.41498e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60755e+04 -3.23339e+03 -2.58483e+05 5.96847e+02 -1.44744e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48744e+04 -8.98700e+04 9.07900e+03 2.93719e+02 -4.81531e+02 Constr. rmsd 2.95290e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2569999 vol min/aver 0.324! load imb.: force 9.2% pme mesh/force 1.097 Step Time 2570000 5140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56321e+03 2.42454e+04 1.79885e+04 1.95816e+02 3.43499e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58662e+04 -2.56779e+03 -2.59179e+05 5.95477e+02 -1.44857e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46852e+04 -9.01721e+04 9.27311e+03 2.92707e+02 1.39945e+02 Constr. rmsd 2.83840e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2570999 vol min/aver 0.313! load imb.: force 10.8% pme mesh/force 1.163 Step Time 2571000 5142.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61349e+03 2.44081e+04 1.79876e+04 1.86565e+02 3.40056e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58871e+04 -2.08752e+03 -2.59924e+05 6.07297e+02 -1.44921e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55949e+04 -8.93264e+04 9.40198e+03 2.97576e+02 -1.67525e+02 Constr. rmsd 2.98287e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2571999 vol min/aver 0.293! load imb.: force 10.6% pme mesh/force 1.134 Step Time 2572000 5144.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49472e+03 2.41469e+04 1.80736e+04 1.98718e+02 3.44899e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58762e+04 -2.24233e+03 -2.58760e+05 6.03678e+02 -1.44159e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49988e+04 -8.91604e+04 9.22790e+03 2.94385e+02 -2.84221e+02 Constr. rmsd 2.97774e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2572999 vol min/aver 0.285! load imb.: force 11.1% pme mesh/force 1.138 Step Time 2573000 5146.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48999e+03 2.42779e+04 1.78756e+04 1.92383e+02 3.40383e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60155e+04 -2.11850e+03 -2.59363e+05 6.17717e+02 -1.44609e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51832e+04 -8.94257e+04 9.14958e+03 2.95372e+02 -4.41329e+01 Constr. rmsd 3.02401e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2573999 vol min/aver 0.286! load imb.: force 10.0% pme mesh/force 1.130 Step Time 2574000 5148.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55129e+03 2.47354e+04 1.78563e+04 1.81472e+02 3.49470e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61241e+04 -2.18303e+03 -2.58782e+05 6.32872e+02 -1.43389e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57504e+04 -8.76386e+04 9.35986e+03 2.98408e+02 -4.49575e+01 Constr. rmsd 3.05341e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2574999 vol min/aver 0.277! load imb.: force 7.6% pme mesh/force 1.115 Step Time 2575000 5150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41630e+03 2.41575e+04 1.78904e+04 2.31424e+02 3.41545e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60930e+04 -1.94993e+03 -2.60041e+05 6.25707e+02 -1.45162e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49585e+04 -9.02031e+04 9.47953e+03 2.94169e+02 -1.50040e+02 Constr. rmsd 3.05387e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2575999 vol min/aver 0.280! load imb.: force 12.7% pme mesh/force 1.125 Step Time 2576000 5152.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61970e+03 2.45931e+04 1.80858e+04 1.49543e+02 3.50875e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60709e+04 -2.62098e+03 -2.59049e+05 6.40126e+02 -1.44002e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55505e+04 -8.84517e+04 9.47937e+03 2.97338e+02 -2.50560e+01 Constr. rmsd 2.91626e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2576999 vol min/aver 0.268! load imb.: force 15.1% pme mesh/force 1.134 Step Time 2577000 5154.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67598e+03 2.42938e+04 1.79553e+04 1.82378e+02 3.57332e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64288e+04 -1.97480e+03 -2.59313e+05 6.08101e+02 -1.43570e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53536e+04 -8.82169e+04 9.47545e+03 2.96284e+02 6.37837e+02 Constr. rmsd 2.94827e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2577999 vol min/aver 0.278! load imb.: force 10.3% pme mesh/force 1.185 Step Time 2578000 5156.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41977e+03 2.41413e+04 1.79961e+04 1.97989e+02 3.42928e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59129e+04 -1.84872e+03 -2.59901e+05 6.09496e+02 -1.45042e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57411e+04 -8.93013e+04 9.34684e+03 2.98358e+02 7.57871e+01 Constr. rmsd 2.96580e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2578999 vol min/aver 0.295! load imb.: force 9.0% pme mesh/force 1.166 Step Time 2579000 5158.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58883e+03 2.40430e+04 1.79500e+04 1.63755e+02 3.44602e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61004e+04 -2.73325e+03 -2.58584e+05 6.19319e+02 -1.44406e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51585e+04 -8.92474e+04 9.49738e+03 2.95240e+02 -9.86942e+01 Constr. rmsd 2.94884e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2579999 vol min/aver 0.287! load imb.: force 11.2% pme mesh/force 1.150 Step Time 2580000 5160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38016e+03 2.39488e+04 1.78412e+04 1.63476e+02 3.55810e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64165e+04 -2.30759e+03 -2.59583e+05 6.44895e+02 -1.44938e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51732e+04 -8.97646e+04 9.45988e+03 2.95319e+02 3.46419e+02 Constr. rmsd 3.01540e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2580999 vol min/aver 0.305! load imb.: force 11.4% pme mesh/force 1.142 Step Time 2581000 5162.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62546e+03 2.41205e+04 1.77224e+04 1.89417e+02 3.42401e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62347e+04 -2.07534e+03 -2.59519e+05 5.93108e+02 -1.44685e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54412e+04 -8.92440e+04 9.47659e+03 2.96753e+02 4.59373e+02 Constr. rmsd 3.01749e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2581999 vol min/aver 0.298! load imb.: force 12.2% pme mesh/force 1.155 Step Time 2582000 5164.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51086e+03 2.43967e+04 1.78997e+04 2.00124e+02 3.43339e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64888e+04 -1.80691e+03 -2.59605e+05 6.13412e+02 -1.43869e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44841e+04 -8.93846e+04 9.59490e+03 2.91630e+02 3.05895e+02 Constr. rmsd 2.90066e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2582999 vol min/aver 0.306! load imb.: force 11.5% pme mesh/force 1.160 Step Time 2583000 5166.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53952e+03 2.40215e+04 1.77978e+04 2.00438e+02 3.47538e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62825e+04 -1.94079e+03 -2.60154e+05 5.87646e+02 -1.45190e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50383e+04 -9.01517e+04 9.63085e+03 2.94597e+02 -1.28856e+01 Constr. rmsd 3.08189e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2583999 vol min/aver 0.319! load imb.: force 8.9% pme mesh/force 1.144 Step Time 2584000 5168.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65555e+03 2.39530e+04 1.79240e+04 1.95729e+02 3.42679e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62839e+04 -2.48176e+03 -2.59928e+05 6.39004e+02 -1.45332e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47501e+04 -9.05818e+04 9.82179e+03 2.93054e+02 -9.97410e+01 Constr. rmsd 3.03271e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2584999 vol min/aver 0.321! load imb.: force 8.7% pme mesh/force 1.149 Step Time 2585000 5170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.73499e+03 2.41069e+04 1.79108e+04 1.97537e+02 3.37466e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62079e+04 -2.68278e+03 -2.59648e+05 5.92722e+02 -1.45205e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.39819e+04 -9.12230e+04 9.93547e+03 2.88942e+02 4.26168e+01 Constr. rmsd 2.85019e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2585999 vol min/aver 0.308! load imb.: force 8.7% pme mesh/force 1.171 Step Time 2586000 5172.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60676e+03 2.40292e+04 1.77422e+04 1.68618e+02 3.50201e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63351e+04 -2.32948e+03 -2.59126e+05 6.05967e+02 -1.44466e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51251e+04 -8.93406e+04 9.67912e+03 2.95061e+02 -1.78862e+02 Constr. rmsd 2.93191e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2586999 vol min/aver 0.315! load imb.: force 8.8% pme mesh/force 1.169 Step Time 2587000 5174.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47554e+03 2.46064e+04 1.79036e+04 1.95476e+02 3.46061e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62953e+04 -2.43373e+03 -2.59334e+05 5.94747e+02 -1.44236e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51148e+04 -8.91211e+04 9.80227e+03 2.95006e+02 2.09101e+02 Constr. rmsd 2.93077e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2587999 vol min/aver 0.300! load imb.: force 8.9% pme mesh/force 1.197 Step Time 2588000 5176.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33894e+03 2.43131e+04 1.79191e+04 2.02859e+02 3.41542e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63499e+04 -2.71726e+03 -2.59070e+05 6.29439e+02 -1.44618e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49442e+04 -8.96741e+04 9.75199e+03 2.94093e+02 -3.32723e+02 Constr. rmsd 3.06963e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2588999 vol min/aver 0.282! load imb.: force 12.2% pme mesh/force 1.117 Step Time 2589000 5178.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56938e+03 2.44331e+04 1.77674e+04 2.01306e+02 3.42564e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65773e+04 -1.87617e+03 -2.59905e+05 6.08635e+02 -1.44198e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52694e+04 -8.89288e+04 9.74898e+03 2.95834e+02 1.79180e+02 Constr. rmsd 2.91255e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2589999 vol min/aver 0.275! load imb.: force 9.8% pme mesh/force 1.155 Step Time 2590000 5180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24656e+03 2.41012e+04 1.79197e+04 2.25270e+02 3.38533e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63602e+04 -2.56467e+03 -2.59374e+05 5.84707e+02 -1.45116e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49686e+04 -9.01473e+04 9.90923e+03 2.94223e+02 3.34930e+02 Constr. rmsd 3.01748e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2590999 vol min/aver 0.300! load imb.: force 11.2% pme mesh/force 1.152 Step Time 2591000 5182.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45463e+03 2.39982e+04 1.79041e+04 1.73596e+02 3.44744e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61497e+04 -2.95121e+03 -2.58488e+05 6.28055e+02 -1.44683e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46943e+04 -8.99889e+04 9.82561e+03 2.92755e+02 -2.03063e+02 Constr. rmsd 3.05766e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2591999 vol min/aver 0.260! load imb.: force 9.7% pme mesh/force 1.147 Step Time 2592000 5184.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55321e+03 2.39666e+04 1.78796e+04 2.00250e+02 3.30194e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61668e+04 -1.93633e+03 -2.59930e+05 6.04369e+02 -1.45193e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47394e+04 -9.04537e+04 9.92622e+03 2.92997e+02 -2.38711e+02 Constr. rmsd 2.99862e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2592999 vol min/aver 0.266! load imb.: force 11.7% pme mesh/force 1.138 Step Time 2593000 5186.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54793e+03 2.40984e+04 1.79330e+04 2.03521e+02 3.50415e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61696e+04 -2.43528e+03 -2.59412e+05 6.15473e+02 -1.44776e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52486e+04 -8.95270e+04 1.00204e+04 2.95722e+02 1.75694e+02 Constr. rmsd 2.94259e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2593999 vol min/aver 0.261! load imb.: force 7.9% pme mesh/force 1.139 Step Time 2594000 5188.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22579e+03 2.46381e+04 1.80203e+04 2.07414e+02 3.35410e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59194e+04 -1.77139e+03 -2.59647e+05 6.24052e+02 -1.44429e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47513e+04 -8.96779e+04 9.97637e+03 2.93060e+02 -2.16152e+02 Constr. rmsd 2.97871e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2594999 vol min/aver 0.276! load imb.: force 12.6% pme mesh/force 1.104 Step Time 2595000 5190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68029e+03 2.45688e+04 1.79736e+04 1.92316e+02 3.34567e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59368e+04 -1.71308e+03 -2.59401e+05 6.16661e+02 -1.43800e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54759e+04 -8.83245e+04 9.97444e+03 2.96939e+02 5.31504e+01 Constr. rmsd 3.05809e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2595999 vol min/aver 0.261! load imb.: force 19.6% pme mesh/force 1.047 Step Time 2596000 5192.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57117e+03 2.47534e+04 1.78393e+04 2.19201e+02 3.42139e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63000e+04 -2.70885e+03 -2.58340e+05 6.08107e+02 -1.43336e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59276e+04 -8.74089e+04 9.98924e+03 2.99356e+02 6.09928e+00 Constr. rmsd 3.00425e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2596999 vol min/aver 0.293! load imb.: force 8.8% pme mesh/force 1.110 Step Time 2597000 5194.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58488e+03 2.43010e+04 1.79536e+04 1.84632e+02 3.47427e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60530e+04 -2.23911e+03 -2.58838e+05 6.01224e+02 -1.43924e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51345e+04 -8.87897e+04 1.01551e+04 2.95112e+02 1.69290e+02 Constr. rmsd 2.90941e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2597999 vol min/aver 0.296! load imb.: force 10.8% pme mesh/force 1.098 Step Time 2598000 5196.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30351e+03 2.41653e+04 1.79351e+04 2.12993e+02 3.52754e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66641e+04 -2.49199e+03 -2.59521e+05 5.91071e+02 -1.44613e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49922e+04 -8.96207e+04 1.01058e+04 2.94350e+02 3.71329e+02 Constr. rmsd 2.95304e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2598999 vol min/aver 0.270! load imb.: force 8.2% pme mesh/force 1.124 Step Time 2599000 5198.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39071e+03 2.43790e+04 1.77407e+04 2.33356e+02 3.38286e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63555e+04 -2.26956e+03 -2.58763e+05 6.27627e+02 -1.43923e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53259e+04 -8.85968e+04 1.03237e+04 2.96136e+02 5.35265e+02 Constr. rmsd 3.09350e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2599999 vol min/aver 0.280! load imb.: force 10.0% pme mesh/force 1.098 Step Time 2600000 5200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59606e+03 2.43381e+04 1.79196e+04 2.03255e+02 3.52276e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66241e+04 -3.25613e+03 -2.58082e+05 6.46336e+02 -1.43488e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60774e+04 -8.74104e+04 1.03675e+04 3.00158e+02 -1.05056e+02 Constr. rmsd 3.07245e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2600999 vol min/aver 0.308! load imb.: force 11.5% pme mesh/force 1.122 Step Time 2601000 5202.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32409e+03 2.44310e+04 1.78529e+04 1.56712e+02 3.52399e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63849e+04 -3.19411e+03 -2.58428e+05 5.90794e+02 -1.44358e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61404e+04 -8.82175e+04 1.02971e+04 3.00495e+02 3.75363e+02 Constr. rmsd 3.05859e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2601999 vol min/aver 0.282! load imb.: force 9.8% pme mesh/force 1.131 Step Time 2602000 5204.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41446e+03 2.43108e+04 1.78458e+04 1.97671e+02 3.49330e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62797e+04 -2.03119e+03 -2.59335e+05 6.09938e+02 -1.44214e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52050e+04 -8.90091e+04 1.04120e+04 2.95489e+02 6.26536e+01 Constr. rmsd 2.96621e-06 DD step 2602999 vol min/aver 0.280 load imb.: force 7.9% pme mesh/force 1.119 Step Time 2603000 5206.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38146e+03 2.42777e+04 1.79507e+04 1.93359e+02 3.42610e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64675e+04 -2.96320e+03 -2.58598e+05 6.50975e+02 -1.44213e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53642e+04 -8.88489e+04 1.05467e+04 2.96341e+02 1.28585e+02 Constr. rmsd 3.05629e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2603999 vol min/aver 0.298! load imb.: force 10.6% pme mesh/force 1.126 Step Time 2604000 5208.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53794e+03 2.42380e+04 1.81087e+04 1.67426e+02 3.54532e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63274e+04 -2.70055e+03 -2.58808e+05 6.05982e+02 -1.43978e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55745e+04 -8.84032e+04 1.05160e+04 2.97467e+02 1.63489e+02 Constr. rmsd 2.95717e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2604999 vol min/aver 0.292! load imb.: force 11.8% pme mesh/force 1.135 Step Time 2605000 5210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45362e+03 2.42531e+04 1.77959e+04 1.80809e+02 3.44257e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65216e+04 -2.25151e+03 -2.59477e+05 6.02974e+02 -1.44478e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54558e+04 -8.90224e+04 1.04779e+04 2.96831e+02 1.11825e+02 Constr. rmsd 2.95582e-06 DD step 2605999 vol min/aver 0.280 load imb.: force 16.8% pme mesh/force 1.095 Step Time 2606000 5212.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39458e+03 2.42942e+04 1.78634e+04 1.99439e+02 3.55660e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63508e+04 -2.14655e+03 -2.59728e+05 5.82086e+02 -1.44633e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52786e+04 -8.93544e+04 1.05881e+04 2.95883e+02 4.25185e+02 Constr. rmsd 3.00737e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2606999 vol min/aver 0.286! load imb.: force 10.8% pme mesh/force 1.099 Step Time 2607000 5214.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41486e+03 2.41787e+04 1.79052e+04 2.06529e+02 3.41682e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63948e+04 -2.22422e+03 -2.59705e+05 5.89517e+02 -1.44822e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53994e+04 -8.94231e+04 1.06205e+04 2.96529e+02 -1.42231e+01 Constr. rmsd 2.91923e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2607999 vol min/aver 0.312! load imb.: force 12.5% pme mesh/force 1.111 Step Time 2608000 5216.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54824e+03 2.41629e+04 1.77393e+04 2.03617e+02 3.36892e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63426e+04 -2.41827e+03 -2.59525e+05 5.91126e+02 -1.44987e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59715e+04 -8.90152e+04 1.05393e+04 2.99592e+02 9.91937e+01 Constr. rmsd 3.04324e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2608999 vol min/aver 0.263! load imb.: force 14.0% pme mesh/force 1.071 Step Time 2609000 5218.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43476e+03 2.44791e+04 1.78181e+04 1.82788e+02 3.38409e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61970e+04 -2.32095e+03 -2.59363e+05 5.87789e+02 -1.44601e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55787e+04 -8.90220e+04 1.05002e+04 2.97489e+02 -1.00522e+01 Constr. rmsd 3.07463e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2609999 vol min/aver 0.272! load imb.: force 10.4% pme mesh/force 1.111 Step Time 2610000 5220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46738e+03 2.44832e+04 1.78421e+04 1.59514e+02 3.59265e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64196e+04 -2.50994e+03 -2.58738e+05 5.80495e+02 -1.43702e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60574e+04 -8.76450e+04 1.05354e+04 3.00052e+02 3.34570e+02 Constr. rmsd 3.08485e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2610999 vol min/aver 0.293! load imb.: force 10.8% pme mesh/force 1.059 Step Time 2611000 5222.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38428e+03 2.44366e+04 1.78663e+04 2.09416e+02 3.42666e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63640e+04 -2.30668e+03 -2.59134e+05 6.03430e+02 -1.44150e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56421e+04 -8.85078e+04 1.04878e+04 2.97828e+02 1.97264e+02 Constr. rmsd 3.07755e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2611999 vol min/aver 0.300! load imb.: force 8.8% pme mesh/force 1.107 Step Time 2612000 5224.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56687e+03 2.42987e+04 1.78816e+04 2.50302e+02 3.43534e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63300e+04 -2.43803e+03 -2.58792e+05 5.86042e+02 -1.43881e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55192e+04 -8.83621e+04 1.06703e+04 2.97171e+02 1.39172e+02 Constr. rmsd 3.27840e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2612999 vol min/aver 0.287! load imb.: force 9.6% pme mesh/force 1.088 Step Time 2613000 5226.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32959e+03 2.46452e+04 1.80780e+04 2.01308e+02 3.47182e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65538e+04 -2.30400e+03 -2.59809e+05 6.25707e+02 -1.44208e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47411e+04 -8.94669e+04 1.07594e+04 2.93006e+02 -1.95689e+02 Constr. rmsd 2.94014e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2613999 vol min/aver 0.253! load imb.: force 13.5% pme mesh/force 1.078 Step Time 2614000 5228.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48679e+03 2.38662e+04 1.78120e+04 2.12728e+02 3.45114e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66050e+04 -1.05276e+03 -2.61026e+05 6.21716e+02 -1.45023e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54293e+04 -8.95941e+04 1.08039e+04 2.96689e+02 9.67149e+01 Constr. rmsd 2.86319e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2614999 vol min/aver 0.254! load imb.: force 10.6% pme mesh/force 1.067 Step Time 2615000 5230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50932e+03 2.40359e+04 1.77924e+04 1.80904e+02 3.39892e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66099e+04 -2.04694e+03 -2.60397e+05 5.95429e+02 -1.45321e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57108e+04 -8.96102e+04 1.09253e+04 2.98196e+02 -6.13047e+01 Constr. rmsd 3.08514e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2615999 vol min/aver 0.291! load imb.: force 7.6% pme mesh/force 1.108 Step Time 2616000 5232.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43892e+03 2.44284e+04 1.77843e+04 1.76284e+02 3.29031e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64649e+04 -1.71618e+03 -2.60287e+05 6.07744e+02 -1.44813e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50414e+04 -8.97712e+04 1.09056e+04 2.94613e+02 2.51268e+01 Constr. rmsd 2.96378e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2616999 vol min/aver 0.287! load imb.: force 27.1% pme mesh/force 1.006 Step Time 2617000 5234.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64195e+03 2.47456e+04 1.77311e+04 1.71811e+02 3.41268e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65474e+04 -2.41155e+03 -2.59179e+05 6.13670e+02 -1.43727e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55817e+04 -8.81449e+04 1.09175e+04 2.97505e+02 -3.02054e+01 Constr. rmsd 3.00452e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2617999 vol min/aver 0.318! load imb.: force 20.2% pme mesh/force 1.048 Step Time 2618000 5236.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57850e+03 2.44688e+04 1.78992e+04 2.23086e+02 3.54632e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64445e+04 -2.24187e+03 -2.59523e+05 6.16556e+02 -1.43988e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54706e+04 -8.85176e+04 1.08903e+04 2.96911e+02 1.46314e+02 Constr. rmsd 2.97773e-06 DD step 2618999 vol min/aver 0.299 load imb.: force 22.0% pme mesh/force 1.024 Step Time 2619000 5238.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57879e+03 2.40693e+04 1.79345e+04 1.71836e+02 3.43916e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62393e+04 -1.86196e+03 -2.59906e+05 5.87564e+02 -1.44748e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52267e+04 -8.95211e+04 1.09720e+04 2.95605e+02 -1.44455e+02 Constr. rmsd 2.89838e-06 DD step 2619999 vol min/aver 0.296 load imb.: force 10.9% pme mesh/force 1.108 Step Time 2620000 5240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52300e+03 2.42480e+04 1.80098e+04 2.17558e+02 3.39280e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64339e+04 -2.23467e+03 -2.59787e+05 5.84576e+02 -1.44613e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46434e+04 -8.99691e+04 1.10297e+04 2.92483e+02 -3.87107e+02 Constr. rmsd 2.96000e-06 DD step 2620999 vol min/aver 0.292 load imb.: force 10.1% pme mesh/force 1.104 Step Time 2621000 5242.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48132e+03 2.40493e+04 1.79369e+04 1.78254e+02 3.49570e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63730e+04 -1.89469e+03 -2.59914e+05 6.16820e+02 -1.44677e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46379e+04 -9.00394e+04 1.11072e+04 2.92453e+02 5.90756e+02 Constr. rmsd 2.95685e-06 DD load balancing is limited by minimum cell size in dimension X DD step 2621999 vol min/aver 0.270! load imb.: force 25.0% pme mesh/force 1.014 Step Time 2622000 5244.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47206e+03 2.38150e+04 1.78197e+04 1.83541e+02 3.42387e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64641e+04 -1.98321e+03 -2.59987e+05 5.82059e+02 -1.45210e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49483e+04 -9.02616e+04 1.10738e+04 2.94115e+02 4.17554e+02 Constr. rmsd 3.00211e-06 DD step 2622999 vol min/aver 0.299 load imb.: force 21.3% pme mesh/force 1.054 Step Time 2623000 5246.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35267e+03 2.45131e+04 1.78798e+04 1.81985e+02 3.44165e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63312e+04 -1.58718e+03 -2.60736e+05 6.59575e+02 -1.44963e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46156e+04 -9.03478e+04 1.10896e+04 2.92334e+02 4.07858e+02 Constr. rmsd 2.95298e-06 DD step 2623999 vol min/aver 0.293 load imb.: force 9.8% pme mesh/force 1.128 Step Time 2624000 5248.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46089e+03 2.47827e+04 1.79471e+04 1.60057e+02 3.41308e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63386e+04 -2.27238e+03 -2.58828e+05 6.00755e+02 -1.43397e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57024e+04 -8.76950e+04 1.11860e+04 2.98151e+02 7.56387e+01 Constr. rmsd 3.02756e-06 DD step 2624999 vol min/aver 0.291 load imb.: force 25.2% pme mesh/force 0.975 Step Time 2625000 5250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54001e+03 2.44802e+04 1.79295e+04 1.87142e+02 3.45181e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63484e+04 -2.28085e+03 -2.59050e+05 6.25409e+02 -1.43768e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56104e+04 -8.81577e+04 1.12030e+04 2.97659e+02 1.87876e+02 Constr. rmsd 2.97003e-06 DD step 2625999 vol min/aver 0.334 load imb.: force 11.7% pme mesh/force 1.111 Step Time 2626000 5252.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37901e+03 2.43917e+04 1.80687e+04 2.07220e+02 3.34910e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61686e+04 -2.36065e+03 -2.59278e+05 5.88327e+02 -1.44486e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.68663e+04 -8.76194e+04 1.11813e+04 3.04381e+02 -1.78006e+02 Constr. rmsd 3.09259e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2626999 vol min/aver 0.325! load imb.: force 19.4% pme mesh/force 1.042 Step Time 2627000 5254.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47033e+03 2.42741e+04 1.79833e+04 1.64223e+02 3.38668e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64127e+04 -2.07618e+03 -2.59328e+05 5.98521e+02 -1.44114e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53583e+04 -8.87558e+04 1.12877e+04 2.96309e+02 3.92758e+02 Constr. rmsd 2.87752e-06 DD step 2627999 vol min/aver 0.341 load imb.: force 18.1% pme mesh/force 1.084 Step Time 2628000 5256.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43468e+03 2.42357e+04 1.80295e+04 1.90908e+02 3.39800e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60999e+04 -2.83183e+03 -2.58650e+05 6.03125e+02 -1.44490e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52882e+04 -8.92020e+04 1.13212e+04 2.95934e+02 1.06176e+02 Constr. rmsd 3.19228e-06 DD step 2628999 vol min/aver 0.319 load imb.: force 12.0% pme mesh/force 1.121 Step Time 2629000 5258.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53068e+03 2.40049e+04 1.79856e+04 1.62184e+02 3.56736e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63305e+04 -2.01696e+03 -2.59791e+05 6.50703e+02 -1.44576e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49376e+04 -8.96386e+04 1.13754e+04 2.94058e+02 -1.67371e+02 Constr. rmsd 3.00306e-06 DD step 2629999 vol min/aver 0.308 load imb.: force 11.7% pme mesh/force 1.100 Step Time 2630000 5260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56313e+03 2.48311e+04 1.77703e+04 1.73922e+02 3.40900e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61129e+04 -2.55926e+03 -2.58983e+05 5.94534e+02 -1.44087e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54748e+04 -8.86127e+04 1.14353e+04 2.96933e+02 4.79306e+01 Constr. rmsd 3.13150e-06 DD load balancing is limited by minimum cell size in dimension X DD step 2630999 vol min/aver 0.300! load imb.: force 24.2% pme mesh/force 0.976 Step Time 2631000 5262.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54286e+03 2.40931e+04 1.77720e+04 1.66563e+02 3.50130e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62114e+04 -1.73616e+03 -2.59790e+05 6.70150e+02 -1.44568e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58608e+04 -8.87075e+04 1.14000e+04 2.98999e+02 5.43240e+02 Constr. rmsd 3.01272e-06 DD step 2631999 vol min/aver 0.331 load imb.: force 14.9% pme mesh/force 1.100 Step Time 2632000 5264.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60775e+03 2.38960e+04 1.79449e+04 1.93290e+02 3.38400e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61681e+04 -2.36662e+03 -2.59134e+05 6.04162e+02 -1.44703e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57289e+04 -8.89738e+04 1.14667e+04 2.98293e+02 2.06218e+02 Constr. rmsd 2.92404e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2632999 vol min/aver 0.309! load imb.: force 12.1% pme mesh/force 1.136 Step Time 2633000 5266.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58184e+03 2.42103e+04 1.80005e+04 1.79951e+02 3.40220e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59810e+04 -1.98124e+03 -2.59436e+05 6.02335e+02 -1.44459e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55329e+04 -8.89263e+04 1.14781e+04 2.97244e+02 1.60245e+02 Constr. rmsd 2.97470e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2633999 vol min/aver 0.333! load imb.: force 20.9% pme mesh/force 1.036 Step Time 2634000 5268.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56926e+03 2.41816e+04 1.77972e+04 2.03829e+02 3.43632e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60645e+04 -2.29905e+03 -2.59214e+05 6.06456e+02 -1.44654e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52889e+04 -8.93654e+04 1.14488e+04 2.95938e+02 8.88317e+01 Constr. rmsd 2.96861e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2634999 vol min/aver 0.351! load imb.: force 12.3% pme mesh/force 1.120 Step Time 2635000 5270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70616e+03 2.41020e+04 1.78652e+04 2.09349e+02 3.40391e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61111e+04 -2.71547e+03 -2.58539e+05 5.97261e+02 -1.44260e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48051e+04 -8.94544e+04 1.14894e+04 2.93348e+02 -4.76571e+02 Constr. rmsd 3.09880e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2635999 vol min/aver 0.322! load imb.: force 16.3% pme mesh/force 1.053 Step Time 2636000 5272.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44048e+03 2.41234e+04 1.79682e+04 1.87739e+02 3.45768e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58566e+04 -2.10730e+03 -2.58010e+05 6.29350e+02 -1.43454e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51788e+04 -8.82749e+04 1.14680e+04 2.95348e+02 -1.70480e+02 Constr. rmsd 3.03118e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2636999 vol min/aver 0.311! load imb.: force 10.8% pme mesh/force 1.120 Step Time 2637000 5274.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50000e+03 2.43692e+04 1.81106e+04 1.47107e+02 3.51204e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62799e+04 -2.71776e+03 -2.57855e+05 6.46637e+02 -1.43008e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55386e+04 -8.74691e+04 1.14253e+04 2.97275e+02 -2.06771e+01 Constr. rmsd 2.93073e-06 DD step 2637999 vol min/aver 0.277 load imb.: force 10.8% pme mesh/force 1.115 Step Time 2638000 5276.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62746e+03 2.45505e+04 1.77448e+04 2.18000e+02 3.30096e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62311e+04 -2.10506e+03 -2.59102e+05 6.34712e+02 -1.43899e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50728e+04 -8.88262e+04 1.15568e+04 2.94781e+02 -3.79914e+02 Constr. rmsd 3.12066e-06 DD load balancing is limited by minimum cell size in dimension X DD step 2638999 vol min/aver 0.260! load imb.: force 26.3% pme mesh/force 1.014 Step Time 2639000 5278.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30324e+03 2.44374e+04 1.78385e+04 1.88893e+02 3.45017e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62181e+04 -2.04523e+03 -2.59616e+05 6.51513e+02 -1.44574e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54109e+04 -8.91630e+04 1.17026e+04 2.96591e+02 4.22251e+01 Constr. rmsd 2.91833e-06 DD step 2639999 vol min/aver 0.310 load imb.: force 20.8% pme mesh/force 1.037 Step Time 2640000 5280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44367e+03 2.36599e+04 1.78325e+04 1.61912e+02 3.52917e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61523e+04 -1.75784e+03 -2.59464e+05 6.00589e+02 -1.44842e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51924e+04 -8.96497e+04 1.16404e+04 2.95421e+02 4.34346e+02 Constr. rmsd 3.08913e-06 DD step 2640999 vol min/aver 0.233 load imb.: force 14.0% pme mesh/force 1.167 Step Time 2641000 5282.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51319e+03 2.39492e+04 1.77269e+04 2.35272e+02 3.48657e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64467e+04 -2.55513e+03 -2.59087e+05 6.01089e+02 -1.44683e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54721e+04 -8.92106e+04 1.16869e+04 2.96919e+02 8.18317e+01 Constr. rmsd 3.05722e-06 DD step 2641999 vol min/aver 0.277 load imb.: force 17.9% pme mesh/force 1.042 Step Time 2642000 5284.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59681e+03 2.40728e+04 1.77706e+04 1.51830e+02 3.46293e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62383e+04 -2.32862e+03 -2.59047e+05 6.26598e+02 -1.44455e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49896e+04 -8.94659e+04 1.17613e+04 2.94336e+02 1.29971e+02 Constr. rmsd 2.99712e-06 DD step 2642999 vol min/aver 0.306 load imb.: force 11.4% pme mesh/force 1.087 Step Time 2643000 5286.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33605e+03 2.42007e+04 1.77362e+04 1.74553e+02 3.35735e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64205e+04 -1.40816e+03 -2.60433e+05 5.61904e+02 -1.45054e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44049e+04 -9.06486e+04 1.17430e+04 2.91206e+02 -1.31133e+01 Constr. rmsd 2.95195e-06 DD step 2643999 vol min/aver 0.318 load imb.: force 22.0% pme mesh/force 1.028 Step Time 2644000 5288.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52204e+03 2.43975e+04 1.77271e+04 1.85062e+02 3.41438e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61310e+04 -2.46848e+03 -2.58993e+05 6.53519e+02 -1.44431e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58184e+04 -8.86125e+04 1.19920e+04 2.98772e+02 -1.84239e+02 Constr. rmsd 2.97361e-06 DD step 2644999 vol min/aver 0.301 load imb.: force 9.2% pme mesh/force 1.101 Step Time 2645000 5290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40957e+03 2.39461e+04 1.79097e+04 1.61059e+02 3.32336e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62485e+04 -2.01071e+03 -2.59688e+05 6.07881e+02 -1.45093e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55995e+04 -8.94935e+04 1.20347e+04 2.97600e+02 -7.01732e+01 Constr. rmsd 2.96407e-06 DD step 2645999 vol min/aver 0.320 load imb.: force 14.1% pme mesh/force 1.088 Step Time 2646000 5292.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42680e+03 2.40765e+04 1.79619e+04 1.91407e+02 3.48282e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62694e+04 -1.39540e+03 -2.60506e+05 6.22170e+02 -1.44870e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53568e+04 -8.95135e+04 1.21384e+04 2.96302e+02 3.42172e+02 Constr. rmsd 3.00922e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2646999 vol min/aver 0.294! load imb.: force 12.1% pme mesh/force 1.114 Step Time 2647000 5294.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57319e+03 2.46707e+04 1.79248e+04 2.27350e+02 3.48585e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63042e+04 -2.74965e+03 -2.58654e+05 6.12356e+02 -1.43605e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50661e+04 -8.85388e+04 1.21498e+04 2.94745e+02 -6.56954e+02 Constr. rmsd 2.92835e-06 DD step 2647999 vol min/aver 0.288 load imb.: force 14.7% pme mesh/force 1.074 Step Time 2648000 5296.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46650e+03 2.43351e+04 1.78009e+04 1.93657e+02 3.45987e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63683e+04 -1.64002e+03 -2.59357e+05 5.79956e+02 -1.43793e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48666e+04 -8.89265e+04 1.21079e+04 2.93677e+02 2.88393e+02 Constr. rmsd 3.04320e-06 DD step 2648999 vol min/aver 0.286 load imb.: force 19.9% pme mesh/force 1.018 Step Time 2649000 5298.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56573e+03 2.46441e+04 1.79618e+04 2.03436e+02 3.43332e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61886e+04 -2.56045e+03 -2.58803e+05 6.29247e+02 -1.43738e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58537e+04 -8.78840e+04 1.21425e+04 2.98961e+02 1.96530e+02 Constr. rmsd 2.82741e-06 DD step 2649999 vol min/aver 0.313 load imb.: force 22.8% pme mesh/force 1.011 Step Time 2650000 5300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42071e+03 2.40034e+04 1.78257e+04 2.11233e+02 3.38775e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61225e+04 -2.46426e+03 -2.58722e+05 6.53459e+02 -1.44562e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48356e+04 -8.97262e+04 1.20961e+04 2.93512e+02 -2.35199e+02 Constr. rmsd 2.98225e-06 DD step 2650999 vol min/aver 0.337 load imb.: force 19.0% pme mesh/force 1.057 Step Time 2651000 5302.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67133e+03 2.45174e+04 1.76269e+04 1.89424e+02 3.30995e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63027e+04 -2.01385e+03 -2.59261e+05 6.22212e+02 -1.44035e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46870e+04 -8.93484e+04 1.21715e+04 2.92716e+02 -3.06295e+02 Constr. rmsd 2.92720e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2651999 vol min/aver 0.321! load imb.: force 12.4% pme mesh/force 1.104 Step Time 2652000 5304.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66226e+03 2.44420e+04 1.78475e+04 1.96994e+02 3.43110e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63288e+04 -2.91710e+03 -2.58304e+05 6.36607e+02 -1.43676e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50838e+04 -8.85919e+04 1.21163e+04 2.94840e+02 -5.83677e+02 Constr. rmsd 3.03834e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2652999 vol min/aver 0.312! load imb.: force 17.4% pme mesh/force 1.095 Step Time 2653000 5306.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58318e+03 2.40729e+04 1.78317e+04 2.05912e+02 3.42295e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61506e+04 -1.69047e+03 -2.59707e+05 6.14968e+02 -1.44516e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56984e+04 -8.88171e+04 1.21513e+04 2.98130e+02 1.36182e+02 Constr. rmsd 2.97986e-06 DD step 2653999 vol min/aver 0.309 load imb.: force 10.9% pme mesh/force 1.148 Step Time 2654000 5308.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48088e+03 2.43137e+04 1.78081e+04 1.72034e+02 3.34075e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61974e+04 -2.66664e+03 -2.59094e+05 6.28400e+02 -1.44820e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58652e+04 -8.89545e+04 1.21834e+04 2.99023e+02 -3.48833e+02 Constr. rmsd 3.13126e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2654999 vol min/aver 0.299! load imb.: force 8.5% pme mesh/force 1.113 Step Time 2655000 5310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49110e+03 2.42036e+04 1.78124e+04 1.84473e+02 3.36121e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63506e+04 -2.13087e+03 -2.59783e+05 6.23140e+02 -1.44887e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54627e+04 -8.94242e+04 1.22150e+04 2.96868e+02 9.21608e+01 Constr. rmsd 3.06499e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2655999 vol min/aver 0.299! load imb.: force 24.5% pme mesh/force 1.039 Step Time 2656000 5312.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60692e+03 2.44356e+04 1.78602e+04 1.82214e+02 3.34177e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62362e+04 -1.72302e+03 -2.59368e+05 5.94465e+02 -1.43834e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62164e+04 -8.76176e+04 1.22734e+04 3.00902e+02 5.70772e+01 Constr. rmsd 2.92480e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2656999 vol min/aver 0.313! load imb.: force 11.0% pme mesh/force 1.134 Step Time 2657000 5314.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51956e+03 2.42068e+04 1.77508e+04 2.04802e+02 3.41574e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62758e+04 -2.34421e+03 -2.58631e+05 6.27127e+02 -1.43974e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54204e+04 -8.85540e+04 1.23163e+04 2.96642e+02 1.97280e+01 Constr. rmsd 3.11225e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2657999 vol min/aver 0.288! load imb.: force 26.3% pme mesh/force 0.989 Step Time 2658000 5316.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57385e+03 2.44048e+04 1.79404e+04 1.86288e+02 3.38541e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62669e+04 -2.46063e+03 -2.58637e+05 6.56250e+02 -1.43684e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51141e+04 -8.85695e+04 1.23200e+04 2.95002e+02 -4.80747e+02 Constr. rmsd 2.96839e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2658999 vol min/aver 0.380! load imb.: force 23.5% pme mesh/force 1.004 Step Time 2659000 5318.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36917e+03 2.41364e+04 1.77872e+04 1.81455e+02 3.47458e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62658e+04 -2.58154e+03 -2.58588e+05 6.25011e+02 -1.44330e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49231e+04 -8.94071e+04 1.23386e+04 2.93980e+02 -1.83721e+02 Constr. rmsd 2.92153e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2659999 vol min/aver 0.323! load imb.: force 13.8% pme mesh/force 1.125 Step Time 2660000 5320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34994e+03 2.47781e+04 1.80607e+04 1.45864e+02 3.39604e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58579e+04 -2.36111e+03 -2.58748e+05 6.19644e+02 -1.43901e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47529e+04 -8.91484e+04 1.24363e+04 2.93069e+02 -1.70927e+02 Constr. rmsd 2.96408e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2660999 vol min/aver 0.347! load imb.: force 21.9% pme mesh/force 1.000 Step Time 2661000 5322.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40061e+03 2.44510e+04 1.79857e+04 1.51724e+02 3.42528e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62324e+04 -2.02589e+03 -2.59004e+05 6.35962e+02 -1.43748e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53852e+04 -8.83624e+04 1.24487e+04 2.96454e+02 6.73105e+02 Constr. rmsd 3.14327e-06 DD step 2661999 vol min/aver 0.326 load imb.: force 11.9% pme mesh/force 1.130 Step Time 2662000 5324.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58631e+03 2.43839e+04 1.77202e+04 1.75624e+02 3.56844e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62792e+04 -1.74439e+03 -2.59710e+05 6.10792e+02 -1.44130e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57801e+04 -8.83496e+04 1.24879e+04 2.98567e+02 6.39208e+02 Constr. rmsd 2.99513e-06 DD step 2662999 vol min/aver 0.338 load imb.: force 11.4% pme mesh/force 1.093 Step Time 2663000 5326.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51159e+03 2.47899e+04 1.79781e+04 2.14849e+02 3.39325e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60777e+04 -2.49954e+03 -2.58462e+05 6.46320e+02 -1.43350e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57353e+04 -8.76147e+04 1.26499e+04 2.98327e+02 3.64745e+02 Constr. rmsd 3.04421e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2663999 vol min/aver 0.340! load imb.: force 16.1% pme mesh/force 1.111 Step Time 2664000 5328.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51631e+03 2.49068e+04 1.80020e+04 1.78766e+02 3.39925e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62235e+04 -2.87252e+03 -2.58157e+05 6.19096e+02 -1.43184e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54825e+04 -8.77014e+04 1.27010e+04 2.96974e+02 -3.60959e+02 Constr. rmsd 3.09375e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 2664999 vol min/aver 0.310! load imb.: force 23.2% pme mesh/force 0.984 Step Time 2665000 5330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53171e+03 2.45442e+04 1.78602e+04 1.89510e+02 3.48983e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66030e+04 -2.57034e+03 -2.58757e+05 6.10069e+02 -1.43499e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56946e+04 -8.78042e+04 1.27279e+04 2.98109e+02 1.12602e+02 Constr. rmsd 3.00090e-06 DD step 2665999 vol min/aver 0.346 load imb.: force 20.0% pme mesh/force 1.047 Step Time 2666000 5332.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45118e+03 2.44712e+04 1.79469e+04 1.69357e+02 3.44498e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64612e+04 -1.93028e+03 -2.59359e+05 6.39973e+02 -1.43705e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52627e+04 -8.84420e+04 1.28093e+04 2.95798e+02 5.55328e+02 Constr. rmsd 3.12623e-06 DD load balancing is limited by minimum cell size in dimension X DD step 2666999 vol min/aver 0.294! load imb.: force 25.4% pme mesh/force 0.990 Step Time 2667000 5334.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37340e+03 2.38795e+04 1.78865e+04 2.00845e+02 3.36792e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61374e+04 -2.24508e+03 -2.59897e+05 6.10940e+02 -1.45685e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55540e+04 -9.01311e+04 1.27963e+04 2.97357e+02 7.20681e+00 Constr. rmsd 2.97879e-06 DD step 2667999 vol min/aver 0.328 load imb.: force 18.9% pme mesh/force 1.049 Step Time 2668000 5336.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54895e+03 2.46143e+04 1.77376e+04 2.49206e+02 3.43617e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64891e+04 -2.35832e+03 -2.59141e+05 6.23362e+02 -1.43801e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55374e+04 -8.82632e+04 1.27955e+04 2.97268e+02 9.31941e+01 Constr. rmsd 3.04304e-06 DD step 2668999 vol min/aver 0.318 load imb.: force 22.7% pme mesh/force 1.055 Step Time 2669000 5338.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39195e+03 2.43443e+04 1.79223e+04 1.68260e+02 3.40549e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62991e+04 -2.30335e+03 -2.59124e+05 6.37430e+02 -1.44258e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52979e+04 -8.89606e+04 1.27942e+04 2.95986e+02 1.67142e+02 Constr. rmsd 2.99454e-06 DD step 2669999 vol min/aver 0.322 load imb.: force 19.4% pme mesh/force 1.117 Step Time 2670000 5340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62912e+03 2.45332e+04 1.77943e+04 2.04156e+02 3.44329e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63810e+04 -2.65121e+03 -2.59188e+05 6.02958e+02 -1.44251e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57363e+04 -8.85145e+04 1.29658e+04 2.98333e+02 -2.74382e+02 Constr. rmsd 2.99500e-06 DD load balancing is limited by minimum cell size in dimension X DD step 2670999 vol min/aver 0.362! load imb.: force 15.5% pme mesh/force 1.145 Step Time 2671000 5342.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61959e+03 2.43477e+04 1.79921e+04 2.10677e+02 3.50731e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64910e+04 -2.76524e+03 -2.58569e+05 6.48123e+02 -1.43518e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60662e+04 -8.74516e+04 1.29937e+04 3.00098e+02 1.49936e+02 Constr. rmsd 2.90765e-06 DD step 2671999 vol min/aver 0.350 load imb.: force 17.7% pme mesh/force 1.055 Step Time 2672000 5344.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44870e+03 2.46727e+04 1.79536e+04 2.23547e+02 3.51310e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63082e+04 -2.59923e+03 -2.58855e+05 6.57895e+02 -1.43676e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53849e+04 -8.82916e+04 1.30981e+04 2.96452e+02 6.86844e+02 Constr. rmsd 2.97849e-06 DD step 2672999 vol min/aver 0.356 load imb.: force 10.6% pme mesh/force 1.125 Step Time 2673000 5346.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61034e+03 2.42733e+04 1.78768e+04 1.72396e+02 3.41203e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61604e+04 -2.53294e+03 -2.58682e+05 6.06853e+02 -1.44103e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50589e+04 -8.90438e+04 1.29675e+04 2.94707e+02 -7.60483e+02 Constr. rmsd 2.88577e-06 DD step 2673999 vol min/aver 0.317 load imb.: force 16.5% pme mesh/force 1.051 Step Time 2674000 5348.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47744e+03 2.42919e+04 1.79116e+04 1.83083e+02 3.40171e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61963e+04 -3.03276e+03 -2.59150e+05 6.50561e+02 -1.45070e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53804e+04 -8.96895e+04 1.30245e+04 2.96428e+02 -2.56157e+02 Constr. rmsd 2.91433e-06 DD step 2674999 vol min/aver 0.318 load imb.: force 13.0% pme mesh/force 1.221 Step Time 2675000 5350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47882e+03 2.43637e+04 1.76600e+04 1.89808e+02 3.30612e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62773e+04 -2.26471e+03 -2.59078e+05 6.47165e+02 -1.44420e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52181e+04 -8.92017e+04 1.30751e+04 2.95559e+02 -5.57328e+02 Constr. rmsd 3.02511e-06 DD step 2675999 vol min/aver 0.335 load imb.: force 11.8% pme mesh/force 1.120 Step Time 2676000 5352.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55204e+03 2.37325e+04 1.77253e+04 1.95469e+02 3.46634e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63650e+04 -2.50302e+03 -2.58833e+05 6.19225e+02 -1.44680e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51195e+04 -8.95610e+04 1.30628e+04 2.95031e+02 2.97508e+02 Constr. rmsd 2.87604e-06 DD step 2676999 vol min/aver 0.307 load imb.: force 23.8% pme mesh/force 1.009 Step Time 2677000 5354.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45972e+03 2.43324e+04 1.78501e+04 2.40777e+02 3.36929e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61607e+04 -1.90605e+03 -2.59740e+05 6.61969e+02 -1.44571e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49877e+04 -8.95830e+04 1.31615e+04 2.94326e+02 1.67280e+02 Constr. rmsd 2.95820e-06 DD step 2677999 vol min/aver 0.352 load imb.: force 17.8% pme mesh/force 1.059 Step Time 2678000 5356.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43836e+03 2.42699e+04 1.77292e+04 1.77580e+02 3.41567e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64363e+04 -2.66894e+03 -2.59292e+05 6.49579e+02 -1.44845e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51010e+04 -8.97436e+04 1.30435e+04 2.94932e+02 -5.48074e+01 Constr. rmsd 3.15114e-06 DD step 2678999 vol min/aver 0.258 load imb.: force 12.4% pme mesh/force 1.227 Step Time 2679000 5358.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60771e+03 2.44480e+04 1.76609e+04 1.98632e+02 3.37815e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62548e+04 -2.83786e+03 -2.57909e+05 5.81252e+02 -1.43617e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52353e+04 -8.83816e+04 1.32143e+04 2.95651e+02 -2.00538e+02 Constr. rmsd 2.86461e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2679999 vol min/aver 0.324! load imb.: force 20.1% pme mesh/force 1.086 Step Time 2680000 5360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53217e+03 2.43874e+04 1.78016e+04 2.07311e+02 3.44039e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67127e+04 -1.97883e+03 -2.58896e+05 6.31465e+02 -1.43161e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58749e+04 -8.72864e+04 1.32912e+04 2.99075e+02 1.58361e+02 Constr. rmsd 2.91195e-06 DD step 2680999 vol min/aver 0.330 load imb.: force 12.7% pme mesh/force 1.143 Step Time 2681000 5362.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58101e+03 2.45910e+04 1.76745e+04 1.66541e+02 3.54504e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65503e+04 -2.03839e+03 -2.59649e+05 5.79076e+02 -1.44000e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58664e+04 -8.81337e+04 1.33896e+04 2.99029e+02 3.59076e+02 Constr. rmsd 2.99715e-06 DD step 2681999 vol min/aver 0.316 load imb.: force 12.4% pme mesh/force 1.159 Step Time 2682000 5364.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44007e+03 2.46214e+04 1.77215e+04 1.52509e+02 3.40888e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64768e+04 -2.32772e+03 -2.58833e+05 6.36330e+02 -1.43703e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51338e+04 -8.85696e+04 1.34189e+04 2.95108e+02 4.74780e+01 Constr. rmsd 3.01089e-06 DD step 2682999 vol min/aver 0.297 load imb.: force 15.9% pme mesh/force 1.089 Step Time 2683000 5366.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49947e+03 2.44456e+04 1.77703e+04 2.01842e+02 3.43004e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67283e+04 -2.32170e+03 -2.59239e+05 6.04263e+02 -1.43880e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59881e+04 -8.78923e+04 1.35368e+04 2.99681e+02 4.70722e+02 Constr. rmsd 3.20788e-06 DD step 2683999 vol min/aver 0.316 load imb.: force 9.3% pme mesh/force 1.185 Step Time 2684000 5368.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49076e+03 2.43981e+04 1.77756e+04 1.86922e+02 3.51172e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65712e+04 -2.14242e+03 -2.58446e+05 5.86854e+02 -1.43067e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52469e+04 -8.78205e+04 1.35661e+04 2.95713e+02 2.75070e+02 Constr. rmsd 3.04475e-06 DD step 2684999 vol min/aver 0.324 load imb.: force 17.1% pme mesh/force 1.079 Step Time 2685000 5370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46494e+03 2.47754e+04 1.77760e+04 1.68278e+02 3.37549e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62714e+04 -2.82762e+03 -2.58032e+05 6.39099e+02 -1.43389e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56056e+04 -8.77837e+04 1.36770e+04 2.97633e+02 -2.78758e+02 Constr. rmsd 3.05953e-06 DD step 2685999 vol min/aver 0.318 load imb.: force 11.8% pme mesh/force 1.071 Step Time 2686000 5372.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38485e+03 2.41587e+04 1.78590e+04 2.22466e+02 3.49935e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63857e+04 -2.59687e+03 -2.58653e+05 6.13613e+02 -1.44127e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56653e+04 -8.84612e+04 1.36399e+04 2.97953e+02 1.66537e+02 Constr. rmsd 3.07366e-06 DD step 2686999 vol min/aver 0.312 load imb.: force 9.3% pme mesh/force 1.128 Step Time 2687000 5374.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53027e+03 2.41728e+04 1.76608e+04 1.90069e+02 3.28625e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63378e+04 -2.13836e+03 -2.59328e+05 6.28381e+02 -1.44660e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56125e+04 -8.90476e+04 1.37916e+04 2.97670e+02 8.24067e+01 Constr. rmsd 3.12043e-06 DD step 2687999 vol min/aver 0.339 load imb.: force 17.1% pme mesh/force 1.164 Step Time 2688000 5376.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53813e+03 2.45800e+04 1.77977e+04 1.63497e+02 3.48217e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65067e+04 -1.73822e+03 -2.59921e+05 6.10642e+02 -1.43981e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49905e+04 -8.89903e+04 1.37701e+04 2.94341e+02 4.60466e+02 Constr. rmsd 2.98875e-06 DD step 2688999 vol min/aver 0.338 load imb.: force 9.9% pme mesh/force 1.117 Step Time 2689000 5378.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59664e+03 2.42522e+04 1.80819e+04 1.85827e+02 3.38501e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64925e+04 -2.85924e+03 -2.58972e+05 6.01475e+02 -1.44236e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50719e+04 -8.91641e+04 1.37280e+04 2.94776e+02 6.00944e+01 Constr. rmsd 2.88479e-06 DD step 2689999 vol min/aver 0.326 load imb.: force 8.3% pme mesh/force 1.144 Step Time 2690000 5380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53097e+03 2.44624e+04 1.78769e+04 2.12027e+02 3.36744e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62246e+04 -2.84353e+03 -2.58711e+05 6.09738e+02 -1.44270e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49609e+04 -8.93094e+04 1.37924e+04 2.94183e+02 -2.05133e+02 Constr. rmsd 2.97030e-06 DD step 2690999 vol min/aver 0.313 load imb.: force 17.0% pme mesh/force 1.092 Step Time 2691000 5382.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54307e+03 2.45307e+04 1.80078e+04 2.05736e+02 3.27995e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62567e+04 -2.36508e+03 -2.59030e+05 6.08656e+02 -1.43962e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52387e+04 -8.87235e+04 1.37768e+04 2.95669e+02 -3.44205e+02 Constr. rmsd 2.90783e-06 DD step 2691999 vol min/aver 0.316 load imb.: force 20.7% pme mesh/force 1.021 Step Time 2692000 5384.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53534e+03 2.44283e+04 1.78499e+04 1.96900e+02 3.48349e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64004e+04 -2.46729e+03 -2.58837e+05 6.17020e+02 -1.43793e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59768e+04 -8.78164e+04 1.37706e+04 2.99620e+02 4.10125e+02 Constr. rmsd 3.02530e-06 DD step 2692999 vol min/aver 0.325 load imb.: force 15.5% pme mesh/force 1.059 Step Time 2693000 5386.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56692e+03 2.42343e+04 1.79909e+04 1.92971e+02 3.44893e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66363e+04 -1.74783e+03 -2.59937e+05 5.94461e+02 -1.44020e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53857e+04 -8.86347e+04 1.38258e+04 2.96456e+02 2.99482e+01 Constr. rmsd 2.92306e-06 DD step 2693999 vol min/aver 0.241 load imb.: force 12.6% pme mesh/force 1.074 Step Time 2694000 5388.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57186e+03 2.42710e+04 1.79040e+04 1.70769e+02 3.52011e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64469e+04 -2.62443e+03 -2.58615e+05 6.37215e+02 -1.43717e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56272e+04 -8.80900e+04 1.37917e+04 2.97749e+02 -2.02599e+02 Constr. rmsd 2.99123e-06 DD step 2694999 vol min/aver 0.349 load imb.: force 13.8% pme mesh/force 1.085 Step Time 2695000 5390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48066e+03 2.45560e+04 1.79415e+04 1.88948e+02 3.50902e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62986e+04 -2.89769e+03 -2.58386e+05 6.39815e+02 -1.43669e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53283e+04 -8.83405e+04 1.39513e+04 2.96149e+02 -1.04499e+02 Constr. rmsd 3.15087e-06 DD step 2695999 vol min/aver 0.347 load imb.: force 20.1% pme mesh/force 1.068 Step Time 2696000 5392.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55148e+03 2.43298e+04 1.78487e+04 1.92161e+02 3.38543e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61754e+04 -2.63601e+03 -2.58914e+05 6.17422e+02 -1.44449e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57302e+04 -8.87192e+04 1.40364e+04 2.98300e+02 -5.69469e+01 Constr. rmsd 3.02095e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 2696999 vol min/aver 0.322! load imb.: force 21.2% pme mesh/force 1.029 Step Time 2697000 5394.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54040e+03 2.42418e+04 1.77821e+04 1.88581e+02 3.34448e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62705e+04 -2.00686e+03 -2.59638e+05 6.62831e+02 -1.44614e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63767e+04 -8.82373e+04 1.39674e+04 3.01760e+02 3.24286e+01 Constr. rmsd 3.06376e-06 DD step 2697999 vol min/aver 0.315 load imb.: force 11.4% pme mesh/force 1.106 Step Time 2698000 5396.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56328e+03 2.46181e+04 1.80119e+04 1.84099e+02 3.49292e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62099e+04 -2.09772e+03 -2.59790e+05 6.64806e+02 -1.44142e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50320e+04 -8.91102e+04 1.39774e+04 2.94563e+02 2.31597e+02 Constr. rmsd 3.05923e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 2698999 vol min/aver 0.309! load imb.: force 19.0% pme mesh/force 1.102 Step Time 2699000 5398.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57354e+03 2.44627e+04 1.80467e+04 2.19837e+02 3.39772e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61642e+04 -2.45483e+03 -2.59265e+05 6.20493e+02 -1.44235e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52452e+04 -8.89897e+04 1.39080e+04 2.95704e+02 2.14136e+01 Constr. rmsd 3.07920e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2699999 vol min/aver 0.321! load imb.: force 10.0% pme mesh/force 1.262 Step Time 2700000 5400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49938e+03 2.43073e+04 1.77345e+04 1.78099e+02 3.35564e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64230e+04 -1.86010e+03 -2.60597e+05 6.36216e+02 -1.45323e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54470e+04 -8.98763e+04 1.39384e+04 2.96784e+02 -2.34902e+02 Constr. rmsd 3.14969e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2700999 vol min/aver 0.317! load imb.: force 26.8% pme mesh/force 0.999 Step Time 2701000 5402.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40569e+03 2.44562e+04 1.79588e+04 1.97249e+02 3.38391e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61213e+04 -2.41517e+03 -2.59692e+05 6.09328e+02 -1.44975e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50348e+04 -8.99401e+04 1.40207e+04 2.94578e+02 -2.52329e+02 Constr. rmsd 3.00758e-06 DD step 2701999 vol min/aver 0.315 load imb.: force 14.0% pme mesh/force 1.262 Step Time 2702000 5404.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64405e+03 2.40927e+04 1.78774e+04 2.06182e+02 3.40803e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63679e+04 -1.77707e+03 -2.59605e+05 5.98438e+02 -1.44187e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48262e+04 -8.93608e+04 1.40918e+04 2.93461e+02 1.26280e+01 Constr. rmsd 2.97994e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 2702999 vol min/aver 0.307! load imb.: force 11.0% pme mesh/force 1.077 Step Time 2703000 5406.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53748e+03 2.43097e+04 1.80102e+04 1.94276e+02 3.47344e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62444e+04 -2.06393e+03 -2.59515e+05 5.93204e+02 -1.44216e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49280e+04 -8.92884e+04 1.41148e+04 2.94006e+02 -3.67119e+02 Constr. rmsd 2.94104e-06 DD step 2703999 vol min/aver 0.308 load imb.: force 10.8% pme mesh/force 1.133 Step Time 2704000 5408.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61231e+03 2.46449e+04 1.78602e+04 1.91210e+02 3.40407e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62094e+04 -2.10622e+03 -2.58956e+05 6.34615e+02 -1.43506e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52500e+04 -8.82555e+04 1.40734e+04 2.95730e+02 -2.10431e+02 Constr. rmsd 2.89993e-06 DD step 2704999 vol min/aver 0.281 load imb.: force 27.3% pme mesh/force 0.975 Step Time 2705000 5410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34579e+03 2.44489e+04 1.77947e+04 2.27395e+02 3.41804e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60982e+04 -2.17320e+03 -2.59116e+05 6.25053e+02 -1.44331e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61925e+04 -8.81388e+04 1.41417e+04 3.00774e+02 1.65199e+02 Constr. rmsd 2.93011e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2705999 vol min/aver 0.301! load imb.: force 18.7% pme mesh/force 1.156 Step Time 2706000 5412.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44282e+03 2.45867e+04 1.79601e+04 2.33154e+02 3.46477e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59455e+04 -2.33638e+03 -2.58741e+05 5.88466e+02 -1.43856e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53953e+04 -8.84610e+04 1.42206e+04 2.96507e+02 3.23756e+02 Constr. rmsd 3.10382e-06 DD step 2706999 vol min/aver 0.303 load imb.: force 8.5% pme mesh/force 1.163 Step Time 2707000 5414.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48943e+03 2.47186e+04 1.76672e+04 1.83657e+02 3.34550e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60353e+04 -1.58668e+03 -2.59665e+05 6.37734e+02 -1.44174e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51196e+04 -8.90549e+04 1.43090e+04 2.95032e+02 2.75418e+02 Constr. rmsd 3.03997e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2707999 vol min/aver 0.312! load imb.: force 18.8% pme mesh/force 1.042 Step Time 2708000 5416.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.79010e+03 2.42860e+04 1.77878e+04 1.98446e+02 3.42898e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61460e+04 -2.65618e+03 -2.58717e+05 6.13129e+02 -1.44123e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57873e+04 -8.83355e+04 1.43117e+04 2.98606e+02 -1.80651e+02 Constr. rmsd 3.09531e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2708999 vol min/aver 0.350! load imb.: force 8.7% pme mesh/force 1.128 Step Time 2709000 5418.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51089e+03 2.41843e+04 1.79763e+04 1.93030e+02 3.48690e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63026e+04 -2.27467e+03 -2.58528e+05 6.68393e+02 -1.43480e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49643e+04 -8.85157e+04 1.43230e+04 2.94201e+02 2.06896e+01 Constr. rmsd 3.02981e-06 DD step 2709999 vol min/aver 0.338 load imb.: force 10.2% pme mesh/force 1.150 Step Time 2710000 5420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56886e+03 2.40724e+04 1.79283e+04 1.92749e+02 3.37621e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63557e+04 -2.33979e+03 -2.58477e+05 6.33025e+02 -1.43690e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59727e+04 -8.77172e+04 1.43511e+04 2.99598e+02 2.71559e+02 Constr. rmsd 3.16499e-06 DD step 2710999 vol min/aver 0.336 load imb.: force 16.3% pme mesh/force 1.062 Step Time 2711000 5422.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58840e+03 2.42677e+04 1.79388e+04 2.31249e+02 3.41769e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60841e+04 -1.87869e+03 -2.59107e+05 6.35406e+02 -1.43823e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51681e+04 -8.86546e+04 1.43246e+04 2.95292e+02 -3.91229e+02 Constr. rmsd 2.83865e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2711999 vol min/aver 0.342! load imb.: force 9.4% pme mesh/force 1.163 Step Time 2712000 5424.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62324e+03 2.40670e+04 1.80561e+04 1.82834e+02 3.56454e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61122e+04 -2.08205e+03 -2.59093e+05 6.26571e+02 -1.43943e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49931e+04 -8.89499e+04 1.45688e+04 2.94355e+02 1.08842e+02 Constr. rmsd 3.01018e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2712999 vol min/aver 0.343! load imb.: force 9.9% pme mesh/force 1.170 Step Time 2713000 5426.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56800e+03 2.43223e+04 1.80489e+04 1.99028e+02 3.48540e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60598e+04 -2.72936e+03 -2.58753e+05 6.22067e+02 -1.44177e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51217e+04 -8.90550e+04 1.45884e+04 2.95043e+02 -2.40730e+02 Constr. rmsd 2.99646e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2713999 vol min/aver 0.338! load imb.: force 8.0% pme mesh/force 1.163 Step Time 2714000 5428.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44004e+03 2.41237e+04 1.80119e+04 1.84087e+02 3.43398e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60589e+04 -2.60328e+03 -2.58319e+05 5.82161e+02 -1.44088e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52117e+04 -8.88760e+04 1.43071e+04 2.95525e+02 -3.61872e+02 Constr. rmsd 3.10800e-06 DD step 2714999 vol min/aver 0.298 load imb.: force 19.5% pme mesh/force 1.044 Step Time 2715000 5430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48297e+03 2.44721e+04 1.79352e+04 2.06725e+02 3.41121e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59703e+04 -2.86576e+03 -2.57596e+05 6.19835e+02 -1.43364e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56808e+04 -8.76828e+04 1.43358e+04 2.98036e+02 -2.39637e+02 Constr. rmsd 3.09616e-06 DD step 2715999 vol min/aver 0.209 load imb.: force 15.9% pme mesh/force 1.097 Step Time 2716000 5432.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57359e+03 2.43926e+04 1.78512e+04 1.89125e+02 3.40963e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61979e+04 -2.03548e+03 -2.58890e+05 5.62938e+02 -1.43748e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53000e+04 -8.84483e+04 1.44461e+04 2.95997e+02 -2.21946e+02 Constr. rmsd 2.95864e-06 DD step 2716999 vol min/aver 0.212 load imb.: force 15.1% pme mesh/force 1.087 Step Time 2717000 5434.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44868e+03 2.46363e+04 1.78111e+04 1.71680e+02 3.42951e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60839e+04 -2.04341e+03 -2.58703e+05 6.01476e+02 -1.43564e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48864e+04 -8.86771e+04 1.45714e+04 2.93784e+02 -2.06852e+02 Constr. rmsd 3.00053e-06 DD load balancing is limited by minimum cell size in dimension X DD step 2717999 vol min/aver 0.204! load imb.: force 14.0% pme mesh/force 1.076 Step Time 2718000 5436.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63895e+03 2.44637e+04 1.78592e+04 1.94853e+02 3.36155e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61214e+04 -2.00020e+03 -2.58736e+05 6.21606e+02 -1.43475e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60573e+04 -8.74175e+04 1.46382e+04 3.00051e+02 -1.37069e+02 Constr. rmsd 3.03486e-06 DD step 2718999 vol min/aver 0.208 load imb.: force 15.8% pme mesh/force 1.086 Step Time 2719000 5438.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71582e+03 2.45276e+04 1.80275e+04 1.96447e+02 3.43909e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60207e+04 -2.45371e+03 -2.58448e+05 6.14829e+02 -1.43360e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61566e+04 -8.72035e+04 1.45817e+04 3.00582e+02 -2.78343e+02 Constr. rmsd 2.97880e-06 DD step 2719999 vol min/aver 0.207 load imb.: force 15.1% pme mesh/force 1.069 Step Time 2720000 5440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60516e+03 2.45661e+04 1.78602e+04 2.21493e+02 3.48563e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60173e+04 -2.45931e+03 -2.57606e+05 6.08623e+02 -1.42701e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56481e+04 -8.70528e+04 1.45008e+04 2.97861e+02 3.74242e+01 Constr. rmsd 3.04728e-06 DD step 2720999 vol min/aver 0.214 load imb.: force 14.3% pme mesh/force 1.103 Step Time 2721000 5442.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44466e+03 2.45244e+04 1.80079e+04 1.93660e+02 3.49519e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60000e+04 -2.34265e+03 -2.57987e+05 6.42820e+02 -1.43022e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52004e+04 -8.78211e+04 1.45507e+04 2.95464e+02 -1.23395e+02 Constr. rmsd 2.91569e-06 DD load balancing is limited by minimum cell size in dimension X DD step 2721999 vol min/aver 0.204! load imb.: force 17.3% pme mesh/force 1.086 Step Time 2722000 5444.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60827e+03 2.40466e+04 1.79995e+04 2.06418e+02 3.43421e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59689e+04 -2.09471e+03 -2.58283e+05 6.07836e+02 -1.43506e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56211e+04 -8.78845e+04 1.45948e+04 2.97716e+02 -1.86918e+02 Constr. rmsd 2.94951e-06 DD step 2722999 vol min/aver 0.210 load imb.: force 17.4% pme mesh/force 1.082 Step Time 2723000 5446.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39080e+03 2.41499e+04 1.80746e+04 1.67856e+02 3.35008e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58206e+04 -2.26168e+03 -2.58329e+05 6.44055e+02 -1.43992e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52569e+04 -8.87354e+04 1.46983e+04 2.95767e+02 -6.13070e+01 Constr. rmsd 2.87363e-06 DD step 2723999 vol min/aver 0.212 load imb.: force 14.5% pme mesh/force 1.089 Step Time 2724000 5448.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46275e+03 2.43878e+04 1.79919e+04 1.76111e+02 3.44009e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59841e+04 -2.03127e+03 -2.58782e+05 6.29135e+02 -1.43741e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53023e+04 -8.84392e+04 1.48151e+04 2.96010e+02 -8.26779e+01 Constr. rmsd 3.05788e-06 DD step 2724999 vol min/aver 0.302 load imb.: force 21.4% pme mesh/force 1.159 Step Time 2725000 5450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49238e+03 2.42273e+04 1.81129e+04 2.02370e+02 3.53652e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58789e+04 -2.61232e+03 -2.58258e+05 6.00987e+02 -1.43819e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50756e+04 -8.87438e+04 1.47988e+04 2.94796e+02 2.05094e+02 Constr. rmsd 3.11969e-06 DD step 2725999 vol min/aver 0.333 load imb.: force 21.0% pme mesh/force 1.055 Step Time 2726000 5452.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38351e+03 2.47572e+04 1.79568e+04 1.88450e+02 3.37165e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60816e+04 -2.75413e+03 -2.58495e+05 6.22495e+02 -1.43887e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54546e+04 -8.84325e+04 1.49792e+04 2.96825e+02 2.19059e+02 Constr. rmsd 3.12951e-06 DD step 2726999 vol min/aver 0.324 load imb.: force 21.1% pme mesh/force 1.048 Step Time 2727000 5454.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30976e+03 2.47258e+04 1.79775e+04 1.74508e+02 3.36951e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57209e+04 -2.29450e+03 -2.58722e+05 6.33307e+02 -1.44105e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52717e+04 -8.88335e+04 1.50545e+04 2.95846e+02 1.53033e+02 Constr. rmsd 2.98844e-06 DD step 2727999 vol min/aver 0.344 load imb.: force 18.0% pme mesh/force 1.104 Step Time 2728000 5456.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45072e+03 2.42539e+04 1.81017e+04 2.26865e+02 3.43958e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58646e+04 -2.18849e+03 -2.58772e+05 6.12069e+02 -1.44011e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55067e+04 -8.85040e+04 1.51075e+04 2.97104e+02 -4.82232e+01 Constr. rmsd 2.94039e-06 DD step 2728999 vol min/aver 0.299 load imb.: force 16.4% pme mesh/force 1.033 Step Time 2729000 5458.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52964e+03 2.44471e+04 1.79201e+04 1.79934e+02 3.46171e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60891e+04 -2.61529e+03 -2.58230e+05 6.24060e+02 -1.43594e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58265e+04 -8.77675e+04 1.51428e+04 2.98815e+02 1.19073e+02 Constr. rmsd 3.04175e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 2729999 vol min/aver 0.284! load imb.: force 23.3% pme mesh/force 1.002 Step Time 2730000 5460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66912e+03 2.45517e+04 1.79841e+04 2.07224e+02 3.40018e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59829e+04 -2.56229e+03 -2.58244e+05 6.19874e+02 -1.43391e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57052e+04 -8.76863e+04 1.50758e+04 2.98166e+02 -5.26718e+02 Constr. rmsd 3.09574e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2730999 vol min/aver 0.331! load imb.: force 16.1% pme mesh/force 1.014 Step Time 2731000 5462.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54151e+03 2.45187e+04 1.79682e+04 2.04308e+02 3.50324e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60927e+04 -3.12823e+03 -2.57781e+05 5.92213e+02 -1.43489e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55488e+04 -8.79399e+04 1.49914e+04 2.97329e+02 -4.24038e+02 Constr. rmsd 3.01926e-06 DD step 2731999 vol min/aver 0.319 load imb.: force 10.6% pme mesh/force 1.128 Step Time 2732000 5464.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36450e+03 2.41947e+04 1.80638e+04 1.92251e+02 3.46921e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58573e+04 -2.52722e+03 -2.58911e+05 7.01031e+02 -1.44595e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49543e+04 -8.96411e+04 1.52242e+04 2.94147e+02 4.27267e+02 Constr. rmsd 2.93011e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2732999 vol min/aver 0.304! load imb.: force 28.6% pme mesh/force 1.002 Step Time 2733000 5466.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37650e+03 2.41130e+04 1.78262e+04 1.86605e+02 3.48733e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61238e+04 -2.74314e+03 -2.58951e+05 6.38576e+02 -1.44942e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53251e+04 -8.96168e+04 1.53886e+04 2.96132e+02 1.77440e+02 Constr. rmsd 3.06625e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 2733999 vol min/aver 0.268! load imb.: force 16.9% pme mesh/force 1.007 Step Time 2734000 5468.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50354e+03 2.47363e+04 1.79655e+04 1.71829e+02 3.34401e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59368e+04 -2.23467e+03 -2.58714e+05 6.23133e+02 -1.43667e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60628e+04 -8.76045e+04 1.54175e+04 3.00080e+02 4.72258e+02 Constr. rmsd 3.12189e-06 DD step 2734999 vol min/aver 0.337 load imb.: force 18.2% pme mesh/force 1.083 Step Time 2735000 5470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38289e+03 2.49054e+04 1.79117e+04 2.27281e+02 3.39837e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59136e+04 -2.91536e+03 -2.58190e+05 6.06386e+02 -1.43760e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56670e+04 -8.80925e+04 1.53209e+04 2.97962e+02 -7.49668e+01 Constr. rmsd 2.93401e-06 DD step 2735999 vol min/aver 0.325 load imb.: force 16.2% pme mesh/force 1.081 Step Time 2736000 5472.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41585e+03 2.42065e+04 1.79072e+04 1.99697e+02 3.43224e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55977e+04 -2.77185e+03 -2.58229e+05 6.14126e+02 -1.44627e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55452e+04 -8.90820e+04 1.53171e+04 2.97310e+02 -1.35090e+02 Constr. rmsd 3.10418e-06 DD step 2736999 vol min/aver 0.294 load imb.: force 17.7% pme mesh/force 1.059 Step Time 2737000 5474.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36741e+03 2.40192e+04 1.78056e+04 1.92855e+02 3.39759e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57914e+04 -1.72999e+03 -2.59503e+05 6.39419e+02 -1.45019e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47203e+04 -9.02991e+04 1.53872e+04 2.92894e+02 2.38962e+02 Constr. rmsd 2.99437e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 2737999 vol min/aver 0.309! load imb.: force 24.2% pme mesh/force 0.984 Step Time 2738000 5476.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49546e+03 2.45062e+04 1.78297e+04 1.89041e+02 3.30732e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55525e+04 -2.35283e+03 -2.59027e+05 6.17347e+02 -1.44882e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51909e+04 -8.96908e+04 1.54746e+04 2.95413e+02 -3.80913e+01 Constr. rmsd 2.93702e-06 DD step 2738999 vol min/aver 0.313 load imb.: force 10.0% pme mesh/force 1.130 Step Time 2739000 5478.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38890e+03 2.40337e+04 1.78509e+04 1.92710e+02 3.33342e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57782e+04 -2.17697e+03 -2.59540e+05 6.16752e+02 -1.45522e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41514e+04 -9.13708e+04 1.54762e+04 2.89849e+02 -2.35606e+02 Constr. rmsd 2.88942e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 2739999 vol min/aver 0.337! load imb.: force 9.6% pme mesh/force 1.192 Step Time 2740000 5480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45992e+03 2.39211e+04 1.75898e+04 1.88921e+02 3.40413e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58560e+04 -2.42783e+03 -2.59248e+05 6.08680e+02 -1.45648e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45021e+04 -9.11456e+04 1.54432e+04 2.91727e+02 -7.55927e+01 Constr. rmsd 2.89763e-06 DD step 2740999 vol min/aver 0.320 load imb.: force 15.0% pme mesh/force 1.125 Step Time 2741000 5482.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34221e+03 2.37204e+04 1.78417e+04 1.63616e+02 3.49838e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60673e+04 -2.36320e+03 -2.59698e+05 6.18178e+02 -1.45809e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50694e+04 -9.07396e+04 1.55300e+04 2.94763e+02 3.42758e+01 Constr. rmsd 2.94830e-06 DD step 2741999 vol min/aver 0.324 load imb.: force 12.0% pme mesh/force 1.065 Step Time 2742000 5484.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64069e+03 2.40382e+04 1.78562e+04 1.71478e+02 3.45782e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57153e+04 -2.82058e+03 -2.57855e+05 6.49856e+02 -1.44146e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51405e+04 -8.90051e+04 1.56166e+04 2.95143e+02 -1.94807e+02 Constr. rmsd 3.05568e-06 DD step 2742999 vol min/aver 0.365 load imb.: force 20.0% pme mesh/force 1.041 Step Time 2743000 5486.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52290e+03 2.39249e+04 1.78428e+04 1.86345e+02 3.45875e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59483e+04 -2.68758e+03 -2.59271e+05 5.87522e+02 -1.45487e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52669e+04 -9.02201e+04 1.55794e+04 2.95820e+02 -9.15203e+01 Constr. rmsd 2.89859e-06 DD step 2743999 vol min/aver 0.348 load imb.: force 14.5% pme mesh/force 1.097 Step Time 2744000 5488.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51455e+03 2.43096e+04 1.78767e+04 2.18983e+02 3.46815e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57955e+04 -2.07592e+03 -2.59663e+05 6.38941e+02 -1.44917e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53365e+04 -8.95802e+04 1.56739e+04 2.96193e+02 -4.58754e+01 Constr. rmsd 3.00596e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2744999 vol min/aver 0.258! load imb.: force 22.1% pme mesh/force 1.002 Step Time 2745000 5490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59886e+03 2.42706e+04 1.78467e+04 1.91456e+02 3.36720e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59429e+04 -1.59929e+03 -2.60027e+05 6.26153e+02 -1.44782e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52967e+04 -8.94858e+04 1.56252e+04 2.95980e+02 -3.68502e+02 Constr. rmsd 2.99179e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2745999 vol min/aver 0.329! load imb.: force 16.5% pme mesh/force 1.083 Step Time 2746000 5492.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61667e+03 2.45494e+04 1.79150e+04 2.08028e+02 3.49840e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60589e+04 -2.58413e+03 -2.58901e+05 6.10031e+02 -1.44028e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42423e+04 -8.97861e+04 1.57718e+04 2.90336e+02 4.90378e+01 Constr. rmsd 2.88525e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2746999 vol min/aver 0.383! load imb.: force 18.7% pme mesh/force 1.026 Step Time 2747000 5494.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57155e+03 2.42270e+04 1.78464e+04 1.70284e+02 3.31859e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58759e+04 -1.88395e+03 -2.59719e+05 5.82639e+02 -1.45010e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51885e+04 -8.98219e+04 1.57903e+04 2.95400e+02 -1.35601e+02 Constr. rmsd 2.98331e-06 DD step 2747999 vol min/aver 0.358 load imb.: force 15.7% pme mesh/force 1.104 Step Time 2748000 5496.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60664e+03 2.39158e+04 1.78867e+04 1.72685e+02 3.37341e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59980e+04 -2.94669e+03 -2.58543e+05 6.10887e+02 -1.44926e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54000e+04 -8.95255e+04 1.60064e+04 2.96533e+02 -3.44970e+01 Constr. rmsd 3.19809e-06 DD step 2748999 vol min/aver 0.325 load imb.: force 19.5% pme mesh/force 1.045 Step Time 2749000 5498.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51867e+03 2.42938e+04 1.80523e+04 1.91672e+02 3.48954e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58172e+04 -1.29497e+03 -2.60460e+05 6.17607e+02 -1.44774e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52614e+04 -8.95122e+04 1.61361e+04 2.95791e+02 6.71777e+02 Constr. rmsd 2.93829e-06 DD step 2749999 vol min/aver 0.324 load imb.: force 10.3% pme mesh/force 1.095 Step Time 2750000 5500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51970e+03 2.42212e+04 1.80833e+04 1.89305e+02 3.35338e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60039e+04 -2.74152e+03 -2.59358e+05 6.20376e+02 -1.45109e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55133e+04 -8.95954e+04 1.61815e+04 2.97139e+02 -1.88466e+01 Constr. rmsd 3.13404e-06 DD step 2750999 vol min/aver 0.320 load imb.: force 23.6% pme mesh/force 0.913 Step Time 2751000 5502.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39972e+03 2.41806e+04 1.79503e+04 1.52350e+02 3.50231e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58752e+04 -1.84702e+03 -2.60560e+05 5.81823e+02 -1.45764e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50729e+04 -9.06916e+04 1.62711e+04 2.94782e+02 5.49971e+02 Constr. rmsd 2.90272e-06 DD step 2751999 vol min/aver 0.353 load imb.: force 20.3% pme mesh/force 0.947 Step Time 2752000 5504.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37021e+03 2.41009e+04 1.80412e+04 1.87173e+02 3.44371e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59795e+04 -2.36029e+03 -2.60018e+05 6.32316e+02 -1.45624e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53905e+04 -9.02331e+04 1.64312e+04 2.96482e+02 3.31587e+01 Constr. rmsd 3.04042e-06 DD step 2752999 vol min/aver 0.346 load imb.: force 17.9% pme mesh/force 1.045 Step Time 2753000 5506.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54420e+03 2.44052e+04 1.79421e+04 1.99049e+02 3.37699e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59490e+04 -1.94580e+03 -2.60334e+05 5.76698e+02 -1.45287e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52822e+04 -9.00045e+04 1.63905e+04 2.95902e+02 -8.10501e+01 Constr. rmsd 3.08555e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2753999 vol min/aver 0.387! load imb.: force 16.7% pme mesh/force 1.075 Step Time 2754000 5508.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55808e+03 2.45012e+04 1.79168e+04 1.88673e+02 3.42674e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59312e+04 -2.67986e+03 -2.59021e+05 6.06206e+02 -1.44572e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60885e+04 -8.84835e+04 1.63098e+04 3.00218e+02 5.82201e+02 Constr. rmsd 3.16195e-06 DD step 2754999 vol min/aver 0.327 load imb.: force 17.9% pme mesh/force 1.062 Step Time 2755000 5510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41336e+03 2.44243e+04 1.81024e+04 2.06971e+02 3.42490e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57330e+04 -2.42127e+03 -2.59326e+05 6.39794e+02 -1.44802e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55166e+04 -8.92857e+04 1.62844e+04 2.97157e+02 -3.16304e+01 Constr. rmsd 3.06585e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2755999 vol min/aver 0.310! load imb.: force 24.7% pme mesh/force 0.998 Step Time 2756000 5512.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53736e+03 2.43508e+04 1.79016e+04 1.94074e+02 3.34823e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56352e+04 -1.79421e+03 -2.59882e+05 6.06440e+02 -1.45103e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56412e+04 -8.94615e+04 1.63790e+04 2.97824e+02 -1.30801e+01 Constr. rmsd 3.09573e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2756999 vol min/aver 0.328! load imb.: force 11.4% pme mesh/force 1.061 Step Time 2757000 5514.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56246e+03 2.42332e+04 1.79346e+04 1.75070e+02 3.43558e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60342e+04 -2.54895e+03 -2.59239e+05 5.96405e+02 -1.44817e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50944e+04 -8.97224e+04 1.63132e+04 2.94897e+02 -3.43883e+02 Constr. rmsd 2.98531e-06 DD step 2757999 vol min/aver 0.326 load imb.: force 11.6% pme mesh/force 1.072 Step Time 2758000 5516.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55582e+03 2.45902e+04 1.81405e+04 1.96313e+02 3.45263e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58411e+04 -2.37356e+03 -2.58670e+05 6.10169e+02 -1.43657e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53989e+04 -8.82579e+04 1.63050e+04 2.96527e+02 -2.29832e+01 Constr. rmsd 2.97848e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2758999 vol min/aver 0.335! load imb.: force 23.0% pme mesh/force 1.011 Step Time 2759000 5518.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52353e+03 2.47705e+04 1.79231e+04 2.14592e+02 3.40646e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57045e+04 -3.04664e+03 -2.57734e+05 6.33056e+02 -1.43605e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59144e+04 -8.76905e+04 1.62495e+04 2.99286e+02 -5.52943e+02 Constr. rmsd 3.08737e-06 DD step 2759999 vol min/aver 0.359 load imb.: force 14.0% pme mesh/force 1.080 Step Time 2760000 5520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49128e+03 2.47980e+04 1.80404e+04 1.93436e+02 3.47970e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57262e+04 -2.69214e+03 -2.58166e+05 5.92444e+02 -1.43536e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59195e+04 -8.76169e+04 1.63584e+04 2.99313e+02 -2.24957e+01 Constr. rmsd 3.01319e-06 DD step 2760999 vol min/aver 0.344 load imb.: force 12.9% pme mesh/force 1.124 Step Time 2761000 5522.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67053e+03 2.42865e+04 1.81413e+04 1.43915e+02 3.53314e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58256e+04 -2.15132e+03 -2.59005e+05 6.09632e+02 -1.43946e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51105e+04 -8.88355e+04 1.63961e+04 2.94983e+02 -1.70547e+02 Constr. rmsd 3.01253e-06 DD step 2761999 vol min/aver 0.334 load imb.: force 13.3% pme mesh/force 1.104 Step Time 2762000 5524.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61841e+03 2.43614e+04 1.82447e+04 1.99850e+02 3.39907e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60248e+04 -2.51069e+03 -2.58279e+05 6.20629e+02 -1.43321e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57606e+04 -8.75605e+04 1.62049e+04 2.98463e+02 -2.47056e+02 Constr. rmsd 3.04235e-06 DD step 2762999 vol min/aver 0.345 load imb.: force 13.6% pme mesh/force 1.061 Step Time 2763000 5526.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49368e+03 2.41471e+04 1.80327e+04 1.73392e+02 3.39675e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60188e+04 -2.95794e+03 -2.58249e+05 6.08746e+02 -1.44336e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53022e+04 -8.90341e+04 1.63757e+04 2.96009e+02 -1.95560e+02 Constr. rmsd 3.02715e-06 DD step 2763999 vol min/aver 0.279 load imb.: force 14.4% pme mesh/force 1.049 Step Time 2764000 5528.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57540e+03 2.42497e+04 1.81399e+04 1.94432e+02 3.56849e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60782e+04 -2.74113e+03 -2.58956e+05 5.86299e+02 -1.44304e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60162e+04 -8.82881e+04 1.63653e+04 2.99831e+02 -3.10825e+02 Constr. rmsd 3.00170e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2764999 vol min/aver 0.231! load imb.: force 16.7% pme mesh/force 1.075 Step Time 2765000 5530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49166e+03 2.46143e+04 1.78475e+04 1.61713e+02 3.36632e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59778e+04 -1.95016e+03 -2.59377e+05 6.56850e+02 -1.44211e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58525e+04 -8.83582e+04 1.62954e+04 2.98954e+02 1.84224e+01 Constr. rmsd 3.09740e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2765999 vol min/aver 0.221! load imb.: force 13.0% pme mesh/force 1.087 Step Time 2766000 5532.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39710e+03 2.40800e+04 1.79587e+04 1.86916e+02 3.50628e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61265e+04 -2.13903e+03 -2.60160e+05 5.50261e+02 -1.45493e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48726e+04 -9.06203e+04 1.63863e+04 2.93710e+02 3.45433e+02 Constr. rmsd 2.92398e-06 DD step 2766999 vol min/aver 0.229 load imb.: force 15.2% pme mesh/force 1.067 Step Time 2767000 5534.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63673e+03 2.42957e+04 1.79966e+04 2.05825e+02 3.43680e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61709e+04 -2.05053e+03 -2.59492e+05 5.90220e+02 -1.44210e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60229e+04 -8.81873e+04 1.65567e+04 2.99867e+02 4.06028e+02 Constr. rmsd 3.05182e-06 DD step 2767999 vol min/aver 0.230 load imb.: force 12.2% pme mesh/force 1.092 Step Time 2768000 5536.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58794e+03 2.43332e+04 1.79387e+04 1.71287e+02 3.40231e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59468e+04 -1.95496e+03 -2.58958e+05 6.59664e+02 -1.43873e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58143e+04 -8.80588e+04 1.66206e+04 2.98750e+02 -9.10326e+01 Constr. rmsd 3.05802e-06 DD step 2768999 vol min/aver 0.239 load imb.: force 14.2% pme mesh/force 1.113 Step Time 2769000 5538.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55345e+03 2.43114e+04 1.78553e+04 1.86833e+02 3.47373e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62297e+04 -2.26384e+03 -2.59005e+05 6.36539e+02 -1.44022e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53285e+04 -8.86937e+04 1.66518e+04 2.96150e+02 3.75319e+01 Constr. rmsd 3.00198e-06 DD step 2769999 vol min/aver 0.243 load imb.: force 14.1% pme mesh/force 1.082 Step Time 2770000 5540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52375e+03 2.41176e+04 1.80211e+04 1.77193e+02 3.42372e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60356e+04 -2.25915e+03 -2.59034e+05 6.50827e+02 -1.44343e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53121e+04 -8.90313e+04 1.66522e+04 2.96062e+02 -3.51556e+02 Constr. rmsd 3.02206e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2770999 vol min/aver 0.238! load imb.: force 13.6% pme mesh/force 1.064 Step Time 2771000 5542.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60446e+03 2.43426e+04 1.78353e+04 2.26931e+02 3.34958e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61273e+04 -1.90508e+03 -2.59418e+05 6.54753e+02 -1.44182e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57652e+04 -8.84172e+04 1.66518e+04 2.98487e+02 -2.47220e+02 Constr. rmsd 2.98192e-06 DD step 2771999 vol min/aver 0.242 load imb.: force 16.4% pme mesh/force 1.050 Step Time 2772000 5544.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49531e+03 2.43045e+04 1.79475e+04 1.87897e+02 3.47140e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60109e+04 -2.29405e+03 -2.59489e+05 6.08093e+02 -1.44758e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50259e+04 -8.97318e+04 1.67399e+04 2.94530e+02 4.59590e+00 Constr. rmsd 2.91315e-06 DD step 2772999 vol min/aver 0.343 load imb.: force 15.5% pme mesh/force 1.056 Step Time 2773000 5546.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48164e+03 2.42112e+04 1.78219e+04 1.72206e+02 3.47799e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60384e+04 -2.15838e+03 -2.59585e+05 6.34835e+02 -1.44905e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56906e+04 -8.92144e+04 1.67916e+04 2.98088e+02 4.07772e+02 Constr. rmsd 2.86673e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2773999 vol min/aver 0.325! load imb.: force 11.4% pme mesh/force 1.186 Step Time 2774000 5548.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34830e+03 2.43990e+04 1.77599e+04 2.29038e+02 3.50005e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61264e+04 -1.51130e+03 -2.59577e+05 6.02415e+02 -1.44123e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50725e+04 -8.90505e+04 1.68105e+04 2.94780e+02 1.63101e+02 Constr. rmsd 2.97200e-06 DD step 2774999 vol min/aver 0.321 load imb.: force 14.1% pme mesh/force 1.124 Step Time 2775000 5550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40852e+03 2.43389e+04 1.80012e+04 1.73969e+02 3.46875e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60917e+04 -1.57355e+03 -2.60057e+05 6.16197e+02 -1.44532e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54089e+04 -8.91226e+04 1.69873e+04 2.96580e+02 -2.23108e+01 Constr. rmsd 2.97860e-06 DD step 2775999 vol min/aver 0.353 load imb.: force 13.6% pme mesh/force 1.066 Step Time 2776000 5552.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38900e+03 2.44673e+04 1.78937e+04 1.79369e+02 3.51348e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59943e+04 -2.28483e+03 -2.58542e+05 5.92443e+02 -1.43797e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47507e+04 -8.90466e+04 1.70704e+04 2.93057e+02 2.75688e+02 Constr. rmsd 2.92297e-06 DD step 2776999 vol min/aver 0.330 load imb.: force 22.7% pme mesh/force 0.994 Step Time 2777000 5554.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38302e+03 2.41103e+04 1.79462e+04 1.64593e+02 3.46494e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58872e+04 -2.23144e+03 -2.58742e+05 6.15323e+02 -1.44402e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53682e+04 -8.90341e+04 1.71395e+04 2.96362e+02 4.66951e+02 Constr. rmsd 3.12184e-06 DD step 2777999 vol min/aver 0.342 load imb.: force 23.1% pme mesh/force 0.980 Step Time 2778000 5556.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35218e+03 2.43938e+04 1.79732e+04 1.71053e+02 3.45748e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59729e+04 -2.66463e+03 -2.58904e+05 5.77863e+02 -1.44670e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53554e+04 -8.93149e+04 1.71900e+04 2.96294e+02 -2.92261e+02 Constr. rmsd 3.07798e-06 DD step 2778999 vol min/aver 0.377 load imb.: force 11.6% pme mesh/force 1.130 Step Time 2779000 5558.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49566e+03 2.41761e+04 1.79908e+04 2.03546e+02 3.52645e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59101e+04 -2.49300e+03 -2.58902e+05 6.23289e+02 -1.44469e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51975e+04 -8.92713e+04 1.70885e+04 2.95449e+02 -4.79252e+01 Constr. rmsd 3.02330e-06 DD step 2779999 vol min/aver 0.343 load imb.: force 13.2% pme mesh/force 1.069 Step Time 2780000 5560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47097e+03 2.40665e+04 1.79137e+04 2.02761e+02 3.46143e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59573e+04 -2.55380e+03 -2.58580e+05 6.16799e+02 -1.44444e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56782e+04 -8.87659e+04 1.71012e+04 2.98022e+02 -1.47050e+02 Constr. rmsd 3.05532e-06 DD step 2780999 vol min/aver 0.353 load imb.: force 19.6% pme mesh/force 1.044 Step Time 2781000 5562.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42012e+03 2.45739e+04 1.80992e+04 1.94674e+02 3.48032e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57765e+04 -1.70826e+03 -2.59333e+05 6.16858e+02 -1.43880e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52611e+04 -8.86188e+04 1.73129e+04 2.95789e+02 4.95617e+02 Constr. rmsd 2.98995e-06 DD step 2781999 vol min/aver 0.343 load imb.: force 21.2% pme mesh/force 1.018 Step Time 2782000 5564.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57925e+03 2.41895e+04 1.76796e+04 2.07369e+02 3.49450e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58684e+04 -2.81005e+03 -2.59031e+05 6.39762e+02 -1.45183e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54964e+04 -8.96863e+04 1.72844e+04 2.97049e+02 -3.99735e+01 Constr. rmsd 3.00513e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2782999 vol min/aver 0.355! load imb.: force 19.6% pme mesh/force 1.045 Step Time 2783000 5566.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62396e+03 2.42853e+04 1.78655e+04 1.80396e+02 3.45817e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58086e+04 -2.56139e+03 -2.59197e+05 5.80135e+02 -1.44957e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54021e+04 -8.95544e+04 1.73727e+04 2.96544e+02 -2.23501e+02 Constr. rmsd 3.00817e-06 DD step 2783999 vol min/aver 0.327 load imb.: force 11.3% pme mesh/force 1.107 Step Time 2784000 5568.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50443e+03 2.40461e+04 1.77731e+04 2.03202e+02 3.42382e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58197e+04 -2.85621e+03 -2.58994e+05 6.30650e+02 -1.45449e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54074e+04 -9.00413e+04 1.72448e+04 2.96572e+02 -2.30327e+02 Constr. rmsd 3.06053e-06 DD step 2784999 vol min/aver 0.310 load imb.: force 13.2% pme mesh/force 1.118 Step Time 2785000 5570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22409e+03 2.42116e+04 1.78551e+04 1.45036e+02 3.48379e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60747e+04 -2.01073e+03 -2.59967e+05 6.00635e+02 -1.45383e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47988e+04 -9.05838e+04 1.73633e+04 2.93315e+02 2.42314e+02 Constr. rmsd 2.96749e-06 DD step 2785999 vol min/aver 0.323 load imb.: force 11.8% pme mesh/force 1.068 Step Time 2786000 5572.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45666e+03 2.43805e+04 1.79647e+04 2.14013e+02 3.51430e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60674e+04 -2.97356e+03 -2.58587e+05 6.47586e+02 -1.44316e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54977e+04 -8.88180e+04 1.74665e+04 2.97056e+02 7.66515e+01 Constr. rmsd 2.96477e-06 DD step 2786999 vol min/aver 0.320 load imb.: force 21.0% pme mesh/force 1.012 Step Time 2787000 5574.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56209e+03 2.44527e+04 1.78426e+04 1.81755e+02 3.38218e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59077e+04 -3.21111e+03 -2.58415e+05 6.17685e+02 -1.44680e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57764e+04 -8.89032e+04 1.75145e+04 2.98547e+02 -2.00176e+02 Constr. rmsd 3.02802e-06 DD step 2787999 vol min/aver 0.351 load imb.: force 13.3% pme mesh/force 1.098 Step Time 2788000 5576.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49763e+03 2.45210e+04 1.80090e+04 1.94179e+02 3.38045e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59028e+04 -2.81276e+03 -2.58245e+05 6.68613e+02 -1.43884e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50247e+04 -8.88598e+04 1.75170e+04 2.94524e+02 -4.01260e+02 Constr. rmsd 3.00431e-06 DD step 2788999 vol min/aver 0.328 load imb.: force 21.0% pme mesh/force 1.011 Step Time 2789000 5578.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40497e+03 2.41864e+04 1.79857e+04 1.82717e+02 3.43169e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59100e+04 -2.22541e+03 -2.59505e+05 6.27589e+02 -1.45002e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57236e+04 -8.92779e+04 1.74262e+04 2.98265e+02 1.73251e+02 Constr. rmsd 3.02405e-06 DD step 2789999 vol min/aver 0.371 load imb.: force 10.3% pme mesh/force 1.152 Step Time 2790000 5580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44056e+03 2.42757e+04 1.79225e+04 2.11145e+02 3.33878e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57914e+04 -2.10183e+03 -2.59626e+05 6.32181e+02 -1.45115e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44907e+04 -9.06245e+04 1.74788e+04 2.91666e+02 1.25537e+02 Constr. rmsd 3.00798e-06 DD step 2790999 vol min/aver 0.347 load imb.: force 12.0% pme mesh/force 1.104 Step Time 2791000 5582.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42839e+03 2.45339e+04 1.79430e+04 2.09849e+02 3.29972e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56778e+04 -2.45114e+03 -2.58838e+05 6.62510e+02 -1.44534e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47986e+04 -8.97352e+04 1.73911e+04 2.93314e+02 -5.43064e+02 Constr. rmsd 2.98843e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2791999 vol min/aver 0.347! load imb.: force 10.8% pme mesh/force 1.118 Step Time 2792000 5584.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58483e+03 2.45589e+04 1.78583e+04 1.65047e+02 3.30086e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59889e+04 -2.53552e+03 -2.58932e+05 6.18713e+02 -1.44392e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45640e+04 -8.98276e+04 1.75333e+04 2.92058e+02 -7.49421e+01 Constr. rmsd 2.85217e-06 DD step 2792999 vol min/aver 0.336 load imb.: force 14.0% pme mesh/force 1.154 Step Time 2793000 5586.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57857e+03 2.45416e+04 1.81176e+04 2.09934e+02 3.34499e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58145e+04 -2.63224e+03 -2.58397e+05 5.91406e+02 -1.43830e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48684e+04 -8.89619e+04 1.75491e+04 2.93687e+02 -7.75213e+02 Constr. rmsd 2.89105e-06 DD step 2793999 vol min/aver 0.289 load imb.: force 25.2% pme mesh/force 1.021 Step Time 2794000 5588.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60548e+03 2.46431e+04 1.79384e+04 1.97696e+02 3.42614e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61153e+04 -2.78930e+03 -2.58793e+05 5.76043e+02 -1.44080e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49115e+04 -8.91688e+04 1.76031e+04 2.93918e+02 -2.78343e+02 Constr. rmsd 3.05042e-06 DD step 2794999 vol min/aver 0.371 load imb.: force 14.5% pme mesh/force 1.074 Step Time 2795000 5590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37111e+03 2.44371e+04 1.77007e+04 1.57337e+02 3.40583e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60136e+04 -2.18196e+03 -2.59364e+05 6.05479e+02 -1.44855e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52918e+04 -8.95628e+04 1.76667e+04 2.95953e+02 1.22726e+02 Constr. rmsd 2.96193e-06 DD step 2795999 vol min/aver 0.318 load imb.: force 9.2% pme mesh/force 1.142 Step Time 2796000 5592.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44507e+03 2.42355e+04 1.80336e+04 1.87796e+02 3.34139e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61158e+04 -2.79912e+03 -2.58627e+05 5.87279e+02 -1.44479e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49003e+04 -8.95791e+04 1.78420e+04 2.93858e+02 -5.94065e+02 Constr. rmsd 3.03859e-06 DD step 2796999 vol min/aver 0.313 load imb.: force 15.8% pme mesh/force 1.059 Step Time 2797000 5594.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64664e+03 2.44131e+04 1.79863e+04 1.66498e+02 3.51906e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60426e+04 -2.11180e+03 -2.59442e+05 6.08305e+02 -1.44171e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57376e+04 -8.84338e+04 1.80341e+04 2.98340e+02 2.60404e+02 Constr. rmsd 2.96386e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 2797999 vol min/aver 0.354! load imb.: force 9.3% pme mesh/force 1.133 Step Time 2798000 5596.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65591e+03 2.44751e+04 1.78776e+04 1.63169e+02 3.47425e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61575e+04 -2.52698e+03 -2.58612e+05 6.09694e+02 -1.43726e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53389e+04 -8.83870e+04 1.80497e+04 2.96206e+02 4.11694e+02 Constr. rmsd 2.91493e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 2798999 vol min/aver 0.334! load imb.: force 9.5% pme mesh/force 1.148 Step Time 2799000 5598.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59205e+03 2.41067e+04 1.78524e+04 1.55372e+02 3.62420e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60099e+04 -2.38234e+03 -2.59808e+05 6.21944e+02 -1.45228e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51908e+04 -9.00372e+04 1.80402e+04 2.95413e+02 3.77362e+01 Constr. rmsd 2.93835e-06 DD step 2799999 vol min/aver 0.312 load imb.: force 14.1% pme mesh/force 1.099 Step Time 2800000 5600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42373e+03 2.42616e+04 1.79713e+04 1.58299e+02 3.43524e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57267e+04 -2.24076e+03 -2.58677e+05 5.82255e+02 -1.44359e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51594e+04 -8.91991e+04 1.80086e+04 2.95245e+02 2.69958e+02 Constr. rmsd 3.02714e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2800999 vol min/aver 0.320! load imb.: force 7.0% pme mesh/force 1.157 Step Time 2801000 5602.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.74343e+03 2.44601e+04 1.78374e+04 1.86897e+02 3.28026e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58212e+04 -2.30304e+03 -2.59112e+05 5.90616e+02 -1.44495e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53735e+04 -8.91218e+04 1.80785e+04 2.96391e+02 -4.28332e+02 Constr. rmsd 3.04974e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2801999 vol min/aver 0.303! load imb.: force 13.4% pme mesh/force 1.125 Step Time 2802000 5604.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49502e+03 2.37534e+04 1.77002e+04 1.76657e+02 3.29273e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58303e+04 -2.36841e+03 -2.58736e+05 6.05381e+02 -1.45251e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49454e+04 -9.03058e+04 1.79030e+04 2.94099e+02 -3.84283e+02 Constr. rmsd 3.04228e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2802999 vol min/aver 0.323! load imb.: force 11.1% pme mesh/force 1.109 Step Time 2803000 5606.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53316e+03 2.43149e+04 1.79468e+04 1.86703e+02 3.40466e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59234e+04 -2.11533e+03 -2.59062e+05 6.06233e+02 -1.44262e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54084e+04 -8.88532e+04 1.80488e+04 2.96578e+02 1.22232e+02 Constr. rmsd 2.95601e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2803999 vol min/aver 0.319! load imb.: force 13.2% pme mesh/force 1.162 Step Time 2804000 5608.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49575e+03 2.44041e+04 1.79855e+04 1.84719e+02 3.45372e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56813e+04 -2.00553e+03 -2.59510e+05 5.78451e+02 -1.44732e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50881e+04 -8.96439e+04 1.80840e+04 2.94863e+02 -8.39461e+01 Constr. rmsd 3.02306e-06 DD step 2804999 vol min/aver 0.311 load imb.: force 10.1% pme mesh/force 1.114 Step Time 2805000 5610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67821e+03 2.43584e+04 1.79301e+04 1.72709e+02 3.48370e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58041e+04 -2.33638e+03 -2.58943e+05 6.43099e+02 -1.44209e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60367e+04 -8.81727e+04 1.81185e+04 2.99941e+02 4.19198e+02 Constr. rmsd 3.08667e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2805999 vol min/aver 0.313! load imb.: force 9.9% pme mesh/force 1.086 Step Time 2806000 5612.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53443e+03 2.42287e+04 1.81775e+04 2.17315e+02 3.54014e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58273e+04 -3.07753e+03 -2.57678e+05 6.02314e+02 -1.43628e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41778e+04 -8.94502e+04 1.80949e+04 2.89990e+02 -1.58610e+02 Constr. rmsd 2.97117e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 2806999 vol min/aver 0.302! load imb.: force 10.7% pme mesh/force 1.119 Step Time 2807000 5614.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58444e+03 2.44539e+04 1.78890e+04 1.52426e+02 3.50804e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57768e+04 -2.21736e+03 -2.59021e+05 6.20442e+02 -1.44253e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57815e+04 -8.84719e+04 1.82496e+04 2.98575e+02 2.10598e+02 Constr. rmsd 3.03024e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2807999 vol min/aver 0.306! load imb.: force 9.1% pme mesh/force 1.107 Step Time 2808000 5616.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.74599e+03 2.43450e+04 1.80290e+04 2.03945e+02 3.41006e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59757e+04 -2.91891e+03 -2.57863e+05 6.00508e+02 -1.43472e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52788e+04 -8.81935e+04 1.83609e+04 2.95884e+02 4.97908e+02 Constr. rmsd 3.02655e-06 DD step 2808999 vol min/aver 0.291 load imb.: force 12.2% pme mesh/force 1.064 Step Time 2809000 5618.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56049e+03 2.48413e+04 1.78697e+04 1.80752e+02 3.45605e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57929e+04 -2.41411e+03 -2.57814e+05 5.99340e+02 -1.42928e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59786e+04 -8.69490e+04 1.83717e+04 2.99630e+02 2.78967e+02 Constr. rmsd 3.11674e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 2809999 vol min/aver 0.313! load imb.: force 10.7% pme mesh/force 1.093 Step Time 2810000 5620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48511e+03 2.44020e+04 1.77655e+04 1.61180e+02 3.48489e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58209e+04 -3.20611e+03 -2.56982e+05 6.30512e+02 -1.43438e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61047e+04 -8.73332e+04 1.81410e+04 3.00305e+02 -8.06768e+01 Constr. rmsd 3.07136e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2810999 vol min/aver 0.314! load imb.: force 9.1% pme mesh/force 1.113 Step Time 2811000 5622.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60503e+03 2.45451e+04 1.78258e+04 1.51239e+02 3.44617e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56327e+04 -2.12821e+03 -2.59060e+05 5.97627e+02 -1.44385e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61046e+04 -8.82800e+04 1.82284e+04 3.00304e+02 2.82881e+02 Constr. rmsd 3.04946e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2811999 vol min/aver 0.288! load imb.: force 11.1% pme mesh/force 1.082 Step Time 2812000 5624.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48236e+03 2.43311e+04 1.81664e+04 1.74239e+02 3.48191e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59884e+04 -2.52210e+03 -2.58112e+05 5.98512e+02 -1.43411e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58536e+04 -8.75578e+04 1.81790e+04 2.98961e+02 3.92072e+02 Constr. rmsd 2.97736e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2812999 vol min/aver 0.306! load imb.: force 10.5% pme mesh/force 1.086 Step Time 2813000 5626.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60674e+03 2.40972e+04 1.79994e+04 1.81975e+02 3.41087e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58766e+04 -2.75318e+03 -2.58063e+05 6.36014e+02 -1.44007e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55113e+04 -8.84960e+04 1.81292e+04 2.97128e+02 -5.02612e+02 Constr. rmsd 2.92835e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2813999 vol min/aver 0.302! load imb.: force 9.5% pme mesh/force 1.095 Step Time 2814000 5628.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47540e+03 2.40731e+04 1.80741e+04 1.57197e+02 3.44593e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59579e+04 -2.00043e+03 -2.59171e+05 5.86670e+02 -1.44401e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54447e+04 -8.89564e+04 1.82770e+04 2.96772e+02 1.04025e+02 Constr. rmsd 2.98979e-06 DD step 2814999 vol min/aver 0.293 load imb.: force 11.9% pme mesh/force 1.086 Step Time 2815000 5630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62222e+03 2.42599e+04 1.81035e+04 1.74994e+02 3.47275e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58614e+04 -2.11347e+03 -2.58388e+05 6.49611e+02 -1.43357e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48853e+04 -8.84719e+04 1.83113e+04 2.93778e+02 -5.96121e+01 Constr. rmsd 3.09454e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2815999 vol min/aver 0.299! load imb.: force 10.1% pme mesh/force 1.103 Step Time 2816000 5632.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33286e+03 2.39606e+04 1.80550e+04 1.60158e+02 3.44558e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59168e+04 -1.69920e+03 -2.59283e+05 6.18566e+02 -1.44492e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57738e+04 -8.87185e+04 1.84099e+04 2.98533e+02 5.00616e+02 Constr. rmsd 3.07783e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2816999 vol min/aver 0.286! load imb.: force 8.6% pme mesh/force 1.080 Step Time 2817000 5634.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60261e+03 2.43384e+04 1.78977e+04 2.11545e+02 3.44489e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57006e+04 -2.06816e+03 -2.58991e+05 6.26212e+02 -1.44238e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48427e+04 -8.93948e+04 1.84225e+04 2.93550e+02 -1.40008e+02 Constr. rmsd 2.96401e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2817999 vol min/aver 0.293! load imb.: force 9.0% pme mesh/force 1.114 Step Time 2818000 5636.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42629e+03 2.44836e+04 1.80762e+04 2.13381e+02 3.49678e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58463e+04 -2.56704e+03 -2.58355e+05 6.16085e+02 -1.43763e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48719e+04 -8.88912e+04 1.85115e+04 2.93706e+02 -1.83865e+00 Constr. rmsd 2.89298e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2818999 vol min/aver 0.277! load imb.: force 12.6% pme mesh/force 1.138 Step Time 2819000 5638.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58830e+03 2.45975e+04 1.81315e+04 2.07513e+02 3.44320e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59101e+04 -2.32232e+03 -2.58770e+05 6.49713e+02 -1.43565e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54691e+04 -8.80958e+04 1.85508e+04 2.96902e+02 1.81621e+01 Constr. rmsd 2.91606e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2819999 vol min/aver 0.267! load imb.: force 8.6% pme mesh/force 1.103 Step Time 2820000 5640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38012e+03 2.41588e+04 1.79421e+04 1.69138e+02 3.40773e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57915e+04 -1.96771e+03 -2.59209e+05 5.99176e+02 -1.44728e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51197e+04 -8.96082e+04 1.86801e+04 2.95032e+02 -3.26608e+02 Constr. rmsd 3.00531e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2820999 vol min/aver 0.273! load imb.: force 10.9% pme mesh/force 1.109 Step Time 2821000 5642.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47287e+03 2.39553e+04 1.82338e+04 2.09941e+02 3.46941e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61137e+04 -2.34683e+03 -2.59623e+05 6.16737e+02 -1.44898e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47456e+04 -9.01521e+04 1.86854e+04 2.93030e+02 -3.37285e+02 Constr. rmsd 3.06262e-06 DD step 2821999 vol min/aver 0.260 load imb.: force 11.4% pme mesh/force 1.128 Step Time 2822000 5644.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60300e+03 2.42399e+04 1.79358e+04 1.64932e+02 3.44298e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56805e+04 -2.21206e+03 -2.58236e+05 6.20710e+02 -1.43760e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51984e+04 -8.85619e+04 1.86786e+04 2.95453e+02 -2.45986e+02 Constr. rmsd 3.01318e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2822999 vol min/aver 0.241! load imb.: force 10.2% pme mesh/force 1.109 Step Time 2823000 5646.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32166e+03 2.45795e+04 1.80153e+04 1.87178e+02 3.40964e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60197e+04 -2.33151e+03 -2.58611e+05 6.29358e+02 -1.43780e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58860e+04 -8.78939e+04 1.87635e+04 2.99134e+02 4.74835e+02 Constr. rmsd 2.98897e-06 DD step 2823999 vol min/aver 0.253 load imb.: force 10.9% pme mesh/force 1.069 Step Time 2824000 5648.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44284e+03 2.43535e+04 1.79287e+04 1.56024e+02 3.47556e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62174e+04 -1.97265e+03 -2.59043e+05 6.17001e+02 -1.43824e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49099e+04 -8.89145e+04 1.86958e+04 2.93909e+02 5.07404e+02 Constr. rmsd 3.07783e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2824999 vol min/aver 0.260! load imb.: force 7.7% pme mesh/force 1.143 Step Time 2825000 5650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37593e+03 2.44804e+04 1.80925e+04 2.03646e+02 3.46766e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58615e+04 -1.97017e+03 -2.59199e+05 6.08564e+02 -1.44079e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54979e+04 -8.85814e+04 1.86682e+04 2.97057e+02 -1.13804e+02 Constr. rmsd 3.03272e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2825999 vol min/aver 0.262! load imb.: force 11.3% pme mesh/force 1.087 Step Time 2826000 5652.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57443e+03 2.47092e+04 1.78569e+04 1.90771e+02 3.45559e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60183e+04 -2.11272e+03 -2.58571e+05 5.86362e+02 -1.43292e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44832e+04 -8.88089e+04 1.87590e+04 2.91625e+02 -5.91108e+01 Constr. rmsd 2.93269e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2826999 vol min/aver 0.250! load imb.: force 10.4% pme mesh/force 1.146 Step Time 2827000 5654.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54716e+03 2.42508e+04 1.77916e+04 1.77322e+02 3.52073e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60838e+04 -2.03710e+03 -2.59510e+05 6.14040e+02 -1.44562e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59276e+04 -8.86340e+04 1.87510e+04 2.99357e+02 -2.02083e+02 Constr. rmsd 3.10081e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 2827999 vol min/aver 0.261! load imb.: force 10.5% pme mesh/force 1.117 Step Time 2828000 5656.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57689e+03 2.41394e+04 1.80059e+04 2.03423e+02 3.34198e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58388e+04 -1.73232e+03 -2.59329e+05 5.88566e+02 -1.44366e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55039e+04 -8.88621e+04 1.87001e+04 2.97089e+02 8.62046e+01 Constr. rmsd 3.04459e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2828999 vol min/aver 0.260! load imb.: force 13.6% pme mesh/force 1.097 Step Time 2829000 5658.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45943e+03 2.42944e+04 1.79637e+04 2.17488e+02 3.37909e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58592e+04 -2.06180e+03 -2.59187e+05 6.16979e+02 -1.44458e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57584e+04 -8.86998e+04 1.88535e+04 2.98451e+02 9.82221e+01 Constr. rmsd 2.97351e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2829999 vol min/aver 0.277! load imb.: force 10.0% pme mesh/force 1.111 Step Time 2830000 5660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59451e+03 2.49405e+04 1.80392e+04 2.22109e+02 3.50490e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58249e+04 -2.26944e+03 -2.58263e+05 6.40969e+02 -1.42765e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61625e+04 -8.66023e+04 1.89115e+04 3.00614e+02 7.13503e+01 Constr. rmsd 3.04995e-06 DD step 2830999 vol min/aver 0.268 load imb.: force 12.5% pme mesh/force 1.103 Step Time 2831000 5662.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36623e+03 2.44962e+04 1.78847e+04 1.70116e+02 3.48418e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58909e+04 -3.02519e+03 -2.58431e+05 5.71766e+02 -1.44592e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56900e+04 -8.89018e+04 1.89714e+04 2.98085e+02 -1.40619e+02 Constr. rmsd 3.05057e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2831999 vol min/aver 0.303! load imb.: force 9.5% pme mesh/force 1.144 Step Time 2832000 5664.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37439e+03 2.46765e+04 1.79094e+04 1.58908e+02 3.42126e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60768e+04 -1.72938e+03 -2.59268e+05 6.09731e+02 -1.43770e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54026e+04 -8.83678e+04 1.89781e+04 2.96547e+02 -1.28601e+02 Constr. rmsd 2.98300e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2832999 vol min/aver 0.277! load imb.: force 10.2% pme mesh/force 1.114 Step Time 2833000 5666.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54937e+03 2.41123e+04 1.79690e+04 1.77138e+02 3.31348e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59005e+04 -1.95792e+03 -2.59407e+05 6.01031e+02 -1.44742e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46863e+04 -9.00556e+04 1.90584e+04 2.92713e+02 -1.70445e+01 Constr. rmsd 2.90686e-06 DD step 2833999 vol min/aver 0.273 load imb.: force 10.1% pme mesh/force 1.128 Step Time 2834000 5668.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52559e+03 2.41782e+04 1.81096e+04 2.35788e+02 3.39380e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58782e+04 -2.46795e+03 -2.58789e+05 6.22248e+02 -1.44313e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51057e+04 -8.92078e+04 1.90462e+04 2.94957e+02 5.32951e+01 Constr. rmsd 2.95443e-06 DD step 2834999 vol min/aver 0.293 load imb.: force 10.3% pme mesh/force 1.127 Step Time 2835000 5670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52418e+03 2.45541e+04 1.81947e+04 1.73265e+02 3.51150e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62100e+04 -2.06481e+03 -2.59017e+05 6.28617e+02 -1.43286e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47605e+04 -8.85251e+04 1.91476e+04 2.93110e+02 3.51704e+02 Constr. rmsd 3.08680e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2835999 vol min/aver 0.292! load imb.: force 9.5% pme mesh/force 1.105 Step Time 2836000 5672.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55557e+03 2.41695e+04 1.80046e+04 1.71192e+02 3.47296e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59700e+04 -1.44855e+03 -2.59805e+05 5.87738e+02 -1.44322e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58357e+04 -8.84860e+04 1.91202e+04 2.98865e+02 2.33602e+02 Constr. rmsd 3.00553e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2836999 vol min/aver 0.281! load imb.: force 10.5% pme mesh/force 1.147 Step Time 2837000 5674.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50321e+03 2.43306e+04 1.80960e+04 2.14749e+02 3.37182e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56768e+04 -1.74193e+03 -2.59472e+05 5.94707e+02 -1.44426e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54524e+04 -8.89740e+04 1.90544e+04 2.96813e+02 1.29037e+02 Constr. rmsd 2.93370e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2837999 vol min/aver 0.302! load imb.: force 12.2% pme mesh/force 1.132 Step Time 2838000 5676.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.73675e+03 2.46165e+04 1.80151e+04 1.95823e+02 3.38495e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60098e+04 -1.92423e+03 -2.58769e+05 6.38551e+02 -1.43096e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60053e+04 -8.70908e+04 1.89999e+04 2.99773e+02 -4.55469e+01 Constr. rmsd 2.93848e-06 DD step 2838999 vol min/aver 0.273 load imb.: force 13.5% pme mesh/force 1.128 Step Time 2839000 5678.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51409e+03 2.38625e+04 1.80217e+04 1.71409e+02 3.46701e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57539e+04 -2.56459e+03 -2.58650e+05 6.25038e+02 -1.44799e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58457e+04 -8.89536e+04 1.89496e+04 2.98918e+02 -1.04552e+02 Constr. rmsd 3.01039e-06 DD step 2839999 vol min/aver 0.268 load imb.: force 9.1% pme mesh/force 1.076 Step Time 2840000 5680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55205e+03 2.44648e+04 1.81368e+04 2.09127e+02 3.47033e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59507e+04 -2.77864e+03 -2.58432e+05 6.09482e+02 -1.43818e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55091e+04 -8.83086e+04 1.93504e+04 2.97117e+02 2.57846e+02 Constr. rmsd 2.92561e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2840999 vol min/aver 0.281! load imb.: force 14.2% pme mesh/force 1.116 Step Time 2841000 5682.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59431e+03 2.45056e+04 1.81197e+04 1.72645e+02 3.44443e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57227e+04 -2.13599e+03 -2.58688e+05 6.20015e+02 -1.43644e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56427e+04 -8.80016e+04 1.92685e+04 2.97831e+02 1.52369e+02 Constr. rmsd 3.29259e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2841999 vol min/aver 0.280! load imb.: force 12.7% pme mesh/force 1.128 Step Time 2842000 5684.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42120e+03 2.45191e+04 1.79618e+04 1.80639e+02 3.54674e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59584e+04 -2.16912e+03 -2.58757e+05 6.27366e+02 -1.43711e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57911e+04 -8.79199e+04 1.92958e+04 2.98626e+02 3.70219e+02 Constr. rmsd 2.93614e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2842999 vol min/aver 0.255! load imb.: force 13.6% pme mesh/force 1.098 Step Time 2843000 5686.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55035e+03 2.41072e+04 1.80997e+04 1.71788e+02 3.40647e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57812e+04 -1.95680e+03 -2.59393e+05 6.54961e+02 -1.44578e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59042e+04 -8.86742e+04 1.93728e+04 2.99231e+02 -1.51918e+02 Constr. rmsd 3.01473e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2843999 vol min/aver 0.272! load imb.: force 11.2% pme mesh/force 1.111 Step Time 2844000 5688.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51270e+03 2.43586e+04 1.81221e+04 1.91506e+02 3.45189e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56884e+04 -1.90564e+03 -2.59258e+05 6.61896e+02 -1.44176e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45826e+04 -8.95936e+04 1.93909e+04 2.92158e+02 -1.16250e+01 Constr. rmsd 2.96246e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2844999 vol min/aver 0.292! load imb.: force 13.0% pme mesh/force 1.114 Step Time 2845000 5690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35808e+03 2.41774e+04 1.79980e+04 1.44733e+02 3.53899e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57560e+04 -2.00473e+03 -2.59248e+05 5.86284e+02 -1.44693e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55462e+04 -8.91466e+04 1.95555e+04 2.97315e+02 4.55685e+02 Constr. rmsd 3.04117e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2845999 vol min/aver 0.305! load imb.: force 15.1% pme mesh/force 1.139 Step Time 2846000 5692.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54070e+03 2.43621e+04 1.80233e+04 1.94920e+02 3.44553e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60430e+04 -2.34490e+03 -2.58512e+05 6.14518e+02 -1.43633e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54376e+04 -8.81950e+04 1.96494e+04 2.96734e+02 -9.51141e+01 Constr. rmsd 3.14363e-06 DD step 2846999 vol min/aver 0.316 load imb.: force 9.9% pme mesh/force 1.088 Step Time 2847000 5694.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47494e+03 2.41143e+04 1.81093e+04 1.96581e+02 3.44516e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57247e+04 -1.94926e+03 -2.58865e+05 5.74180e+02 -1.44176e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56683e+04 -8.85072e+04 1.96005e+04 2.97969e+02 2.56608e+02 Constr. rmsd 2.94670e-06 DD step 2847999 vol min/aver 0.335 load imb.: force 11.5% pme mesh/force 1.130 Step Time 2848000 5696.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44136e+03 2.42659e+04 1.81400e+04 2.21369e+02 3.44669e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57297e+04 -2.10344e+03 -2.58812e+05 6.29055e+02 -1.44041e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59127e+04 -8.81287e+04 1.97559e+04 2.99277e+02 3.09858e+02 Constr. rmsd 3.13969e-06 DD step 2848999 vol min/aver 0.317 load imb.: force 10.9% pme mesh/force 1.091 Step Time 2849000 5698.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43033e+03 2.38941e+04 1.80611e+04 1.96291e+02 3.39500e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57492e+04 -3.01899e+03 -2.57562e+05 6.14877e+02 -1.44240e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52260e+04 -8.90139e+04 1.98338e+04 2.95601e+02 1.51119e+02 Constr. rmsd 2.98821e-06 DD step 2849999 vol min/aver 0.309 load imb.: force 12.4% pme mesh/force 1.095 Step Time 2850000 5700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49396e+03 2.47375e+04 1.80034e+04 2.24710e+02 3.30909e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60475e+04 -1.86329e+03 -2.60166e+05 6.35494e+02 -1.44577e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51199e+04 -8.94575e+04 1.97595e+04 2.95034e+02 6.18893e+01 Constr. rmsd 2.92600e-06 DD step 2850999 vol min/aver 0.283 load imb.: force 10.6% pme mesh/force 1.103 Step Time 2851000 5702.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37327e+03 2.39002e+04 1.80675e+04 1.96138e+02 3.45674e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58186e+04 -1.83967e+03 -2.59561e+05 5.98837e+02 -1.44989e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53376e+04 -8.96513e+04 1.97167e+04 2.96199e+02 6.09712e+02 Constr. rmsd 3.10255e-06 DD step 2851999 vol min/aver 0.277 load imb.: force 9.3% pme mesh/force 1.088 Step Time 2852000 5704.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44169e+03 2.43619e+04 1.79402e+04 1.69465e+02 3.38878e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57818e+04 -1.29521e+03 -2.59783e+05 6.35607e+02 -1.44358e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54432e+04 -8.89152e+04 1.96562e+04 2.96764e+02 4.68659e+02 Constr. rmsd 2.99899e-06 DD step 2852999 vol min/aver 0.281 load imb.: force 9.8% pme mesh/force 1.094 Step Time 2853000 5706.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55820e+03 2.45141e+04 1.78361e+04 1.77928e+02 3.39193e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58732e+04 -1.32816e+03 -2.59827e+05 6.40224e+02 -1.44164e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55551e+04 -8.86086e+04 1.97951e+04 2.97363e+02 3.32885e+02 Constr. rmsd 2.98915e-06 DD step 2853999 vol min/aver 0.299 load imb.: force 9.2% pme mesh/force 1.125 Step Time 2854000 5708.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58102e+03 2.44644e+04 1.80654e+04 1.72706e+02 3.50146e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56255e+04 -2.43961e+03 -2.58277e+05 5.81139e+02 -1.43725e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.40639e+04 -8.96608e+04 1.98376e+04 2.89381e+02 1.58610e+02 Constr. rmsd 2.92085e-06 DD step 2854999 vol min/aver 0.286 load imb.: force 12.4% pme mesh/force 1.115 Step Time 2855000 5710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36699e+03 2.43086e+04 1.80837e+04 1.94094e+02 3.37875e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56551e+04 -1.94120e+03 -2.58989e+05 6.70839e+02 -1.44272e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54858e+04 -8.87866e+04 1.98128e+04 2.96992e+02 2.90639e+01 Constr. rmsd 3.04912e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 2855999 vol min/aver 0.288! load imb.: force 9.4% pme mesh/force 1.098 Step Time 2856000 5712.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52247e+03 2.44467e+04 1.80410e+04 1.84546e+02 3.54580e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56159e+04 -2.47030e+03 -2.57689e+05 6.05985e+02 -1.43197e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56724e+04 -8.75243e+04 1.97605e+04 2.97990e+02 1.80166e+02 Constr. rmsd 3.08031e-06 DD step 2856999 vol min/aver 0.290 load imb.: force 10.2% pme mesh/force 1.091 Step Time 2857000 5714.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38530e+03 2.45787e+04 1.81066e+04 1.89575e+02 3.47655e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55732e+04 -2.27299e+03 -2.58291e+05 6.02027e+02 -1.43652e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60538e+04 -8.75984e+04 1.99010e+04 3.00032e+02 3.60913e+02 Constr. rmsd 2.99450e-06 DD step 2857999 vol min/aver 0.281 load imb.: force 13.7% pme mesh/force 1.081 Step Time 2858000 5716.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32337e+03 2.41251e+04 1.78134e+04 1.90773e+02 3.42960e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56337e+04 -1.98367e+03 -2.58676e+05 5.98416e+02 -1.44545e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49224e+04 -8.96229e+04 1.99180e+04 2.93976e+02 -4.49976e+02 Constr. rmsd 3.08886e-06 DD step 2858999 vol min/aver 0.307 load imb.: force 12.0% pme mesh/force 1.099 Step Time 2859000 5718.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56083e+03 2.43801e+04 1.80624e+04 1.46168e+02 3.47460e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57415e+04 -2.34438e+03 -2.58674e+05 6.25116e+02 -1.44028e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61087e+04 -8.79190e+04 1.99429e+04 3.00326e+02 -1.97730e+02 Constr. rmsd 3.09040e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 2859999 vol min/aver 0.298! load imb.: force 10.4% pme mesh/force 1.131 Step Time 2860000 5720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53348e+03 2.42801e+04 1.80213e+04 1.94035e+02 3.42816e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58151e+04 -2.24573e+03 -2.58309e+05 6.19277e+02 -1.43663e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57814e+04 -8.78817e+04 1.99767e+04 2.98574e+02 -5.77386e+01 Constr. rmsd 3.03947e-06 DD step 2860999 vol min/aver 0.301 load imb.: force 9.1% pme mesh/force 1.109 Step Time 2861000 5722.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61594e+03 2.45959e+04 1.80398e+04 2.14927e+02 3.40566e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56687e+04 -1.55059e+03 -2.58669e+05 6.45933e+02 -1.43033e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51046e+04 -8.79284e+04 2.00091e+04 2.94952e+02 2.07457e+02 Constr. rmsd 3.04562e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2861999 vol min/aver 0.281! load imb.: force 13.0% pme mesh/force 1.159 Step Time 2862000 5724.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68209e+03 2.38338e+04 1.80355e+04 1.88235e+02 3.48279e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58241e+04 -1.44122e+03 -2.60049e+05 6.21826e+02 -1.44822e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53484e+04 -8.94736e+04 2.01302e+04 2.96257e+02 -2.21751e+02 Constr. rmsd 2.88477e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2862999 vol min/aver 0.266! load imb.: force 10.8% pme mesh/force 1.064 Step Time 2863000 5726.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41456e+03 2.41710e+04 1.80804e+04 1.96912e+02 3.52752e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59662e+04 -1.59580e+03 -2.59732e+05 6.41439e+02 -1.44329e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.40328e+04 -9.02965e+04 2.00815e+04 2.89215e+02 -1.68908e+02 Constr. rmsd 2.85083e-06 DD step 2863999 vol min/aver 0.260 load imb.: force 10.4% pme mesh/force 1.079 Step Time 2864000 5728.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46301e+03 2.37051e+04 1.78043e+04 1.37755e+02 3.40286e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59057e+04 -1.85176e+03 -2.59597e+05 5.88814e+02 -1.45441e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43066e+04 -9.11346e+04 2.00623e+04 2.90680e+02 3.13236e+02 Constr. rmsd 2.90072e-06 DD step 2864999 vol min/aver 0.275 load imb.: force 10.8% pme mesh/force 1.094 Step Time 2865000 5730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47442e+03 2.42678e+04 1.79534e+04 2.32397e+02 3.51659e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61577e+04 -1.45425e+03 -2.59781e+05 6.35969e+02 -1.43997e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49871e+04 -8.90098e+04 2.00351e+04 2.94323e+02 9.45293e+01 Constr. rmsd 2.99016e-06 DD step 2865999 vol min/aver 0.277 load imb.: force 10.1% pme mesh/force 1.101 Step Time 2866000 5732.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58948e+03 2.41859e+04 1.81156e+04 1.93084e+02 3.53320e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60793e+04 -1.43020e+03 -2.59496e+05 6.18849e+02 -1.43611e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55564e+04 -8.80546e+04 2.00503e+04 2.97370e+02 -7.18733e+00 Constr. rmsd 3.17671e-06 DD step 2866999 vol min/aver 0.298 load imb.: force 10.0% pme mesh/force 1.105 Step Time 2867000 5734.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54393e+03 2.42284e+04 1.81441e+04 1.91323e+02 3.42079e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58438e+04 -1.50147e+03 -2.59471e+05 6.16782e+02 -1.43983e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51494e+04 -8.88339e+04 2.01119e+04 2.95191e+02 -3.28087e+01 Constr. rmsd 2.93259e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2867999 vol min/aver 0.285! load imb.: force 11.1% pme mesh/force 1.114 Step Time 2868000 5736.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48830e+03 2.42876e+04 1.80970e+04 1.84257e+02 3.47465e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57652e+04 -2.01498e+03 -2.58951e+05 6.21486e+02 -1.44047e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49101e+04 -8.91373e+04 2.01223e+04 2.93910e+02 2.08185e+01 Constr. rmsd 2.91046e-06 DD step 2868999 vol min/aver 0.280 load imb.: force 9.4% pme mesh/force 1.095 Step Time 2869000 5738.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45251e+03 2.40283e+04 1.80313e+04 1.67626e+02 3.37585e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58351e+04 -2.42672e+03 -2.58383e+05 6.53636e+02 -1.44265e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49224e+04 -8.93426e+04 2.01124e+04 2.93977e+02 -3.85090e+02 Constr. rmsd 3.00287e-06 DD step 2869999 vol min/aver 0.277 load imb.: force 11.4% pme mesh/force 1.091 Step Time 2870000 5740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41434e+03 2.40732e+04 1.81914e+04 1.74936e+02 3.45775e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57710e+04 -1.94819e+03 -2.59577e+05 5.96744e+02 -1.44846e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42028e+04 -9.06427e+04 2.03809e+04 2.90125e+02 -8.71856e+01 Constr. rmsd 2.93439e-06 DD step 2870999 vol min/aver 0.274 load imb.: force 10.7% pme mesh/force 1.110 Step Time 2871000 5742.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39559e+03 2.42899e+04 1.79613e+04 2.05444e+02 3.44057e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56269e+04 -1.61782e+03 -2.59291e+05 5.98337e+02 -1.44390e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54078e+04 -8.89825e+04 2.03593e+04 2.96574e+02 -1.48054e+02 Constr. rmsd 2.91841e-06 DD step 2871999 vol min/aver 0.294 load imb.: force 9.5% pme mesh/force 1.119 Step Time 2872000 5744.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45100e+03 2.43332e+04 1.80792e+04 1.81716e+02 3.47796e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59006e+04 -2.40661e+03 -2.58484e+05 5.88296e+02 -1.43879e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52640e+04 -8.86146e+04 2.04307e+04 2.95805e+02 9.00746e+01 Constr. rmsd 2.89180e-06 DD step 2872999 vol min/aver 0.289 load imb.: force 14.3% pme mesh/force 1.084 Step Time 2873000 5746.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39851e+03 2.43577e+04 1.80323e+04 1.67017e+02 3.41371e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59258e+04 -2.23806e+03 -2.58734e+05 6.15324e+02 -1.44062e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47516e+04 -8.93103e+04 2.04582e+04 2.93062e+02 -7.26240e+00 Constr. rmsd 2.78536e-06 DD step 2873999 vol min/aver 0.330 load imb.: force 9.3% pme mesh/force 1.105 Step Time 2874000 5748.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60339e+03 2.40631e+04 1.80734e+04 1.62569e+02 3.34666e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57885e+04 -1.96549e+03 -2.59038e+05 5.99298e+02 -1.44367e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52192e+04 -8.91477e+04 2.04777e+04 2.95565e+02 -6.47842e+01 Constr. rmsd 2.92522e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 2874999 vol min/aver 0.297! load imb.: force 11.3% pme mesh/force 1.098 Step Time 2875000 5750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50337e+03 2.44682e+04 1.81677e+04 1.94073e+02 3.41718e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56092e+04 -2.32537e+03 -2.58635e+05 6.10862e+02 -1.43990e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58832e+04 -8.81070e+04 2.04949e+04 2.99119e+02 6.66375e+01 Constr. rmsd 3.10578e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 2875999 vol min/aver 0.297! load imb.: force 18.3% pme mesh/force 1.089 Step Time 2876000 5752.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45692e+03 2.46103e+04 1.79949e+04 1.47908e+02 3.42571e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59282e+04 -2.00826e+03 -2.58759e+05 5.99170e+02 -1.43604e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54965e+04 -8.81073e+04 2.05413e+04 2.97049e+02 -1.85807e+02 Constr. rmsd 3.07507e-06 DD step 2876999 vol min/aver 0.315 load imb.: force 10.7% pme mesh/force 1.089 Step Time 2877000 5754.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47463e+03 2.42251e+04 1.80868e+04 1.60581e+02 3.46312e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57804e+04 -3.19595e+03 -2.57283e+05 5.59378e+02 -1.43728e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52628e+04 -8.84656e+04 2.06949e+04 2.95799e+02 -2.02195e+01 Constr. rmsd 2.85859e-06 DD step 2877999 vol min/aver 0.316 load imb.: force 9.9% pme mesh/force 1.096 Step Time 2878000 5756.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48000e+03 2.42349e+04 1.79550e+04 2.02082e+02 3.45116e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56714e+04 -2.51110e+03 -2.58055e+05 6.42149e+02 -1.43930e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49567e+04 -8.89731e+04 2.06441e+04 2.94160e+02 5.26496e+01 Constr. rmsd 2.99863e-06 DD step 2878999 vol min/aver 0.291 load imb.: force 14.5% pme mesh/force 1.099 Step Time 2879000 5758.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43127e+03 2.44737e+04 1.80585e+04 2.22078e+02 3.41477e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56562e+04 -2.08518e+03 -2.58563e+05 5.98420e+02 -1.43793e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46676e+04 -8.91252e+04 2.07035e+04 2.92612e+02 -1.55772e+02 Constr. rmsd 3.09833e-06 DD step 2879999 vol min/aver 0.286 load imb.: force 10.4% pme mesh/force 1.102 Step Time 2880000 5760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57684e+03 2.43549e+04 1.81764e+04 2.03902e+02 3.42007e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56882e+04 -1.84589e+03 -2.58684e+05 6.47824e+02 -1.43462e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48960e+04 -8.85659e+04 2.07797e+04 2.93835e+02 1.30804e+02 Constr. rmsd 3.06254e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2880999 vol min/aver 0.286! load imb.: force 11.5% pme mesh/force 1.124 Step Time 2881000 5762.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40305e+03 2.42741e+04 1.78035e+04 1.95460e+02 3.55639e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58475e+04 -1.42612e+03 -2.59447e+05 6.28916e+02 -1.44164e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60100e+04 -8.81539e+04 2.07669e+04 2.99798e+02 6.54812e+02 Constr. rmsd 3.20924e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 2881999 vol min/aver 0.291! load imb.: force 9.2% pme mesh/force 1.113 Step Time 2882000 5764.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65930e+03 2.41466e+04 1.80120e+04 2.00052e+02 3.49047e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57756e+04 -2.39600e+03 -2.58142e+05 6.04201e+02 -1.43650e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53895e+04 -8.82605e+04 2.08691e+04 2.96476e+02 -1.25581e+02 Constr. rmsd 3.10644e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2882999 vol min/aver 0.279! load imb.: force 10.2% pme mesh/force 1.127 Step Time 2883000 5766.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48008e+03 2.44762e+04 1.79886e+04 1.64285e+02 3.54173e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56805e+04 -2.28333e+03 -2.58276e+05 6.11379e+02 -1.43616e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57216e+04 -8.78944e+04 2.08471e+04 2.98254e+02 2.08192e+02 Constr. rmsd 2.98506e-06 DD step 2883999 vol min/aver 0.284 load imb.: force 10.5% pme mesh/force 1.096 Step Time 2884000 5768.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47874e+03 2.44480e+04 1.80826e+04 1.81015e+02 3.44976e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58177e+04 -1.69959e+03 -2.58980e+05 6.31524e+02 -1.43590e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45851e+04 -8.90050e+04 2.08009e+04 2.92171e+02 -2.54775e+01 Constr. rmsd 2.94065e-06 DD step 2884999 vol min/aver 0.288 load imb.: force 8.1% pme mesh/force 1.097 Step Time 2885000 5770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53877e+03 2.41574e+04 1.82106e+04 1.72116e+02 3.47098e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58316e+04 -2.35738e+03 -2.58114e+05 6.51672e+02 -1.43438e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47177e+04 -8.87204e+04 2.08719e+04 2.92880e+02 9.04507e+00 Constr. rmsd 2.99478e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2885999 vol min/aver 0.290! load imb.: force 10.3% pme mesh/force 1.156 Step Time 2886000 5772.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64329e+03 2.46516e+04 1.80923e+04 1.88066e+02 3.39122e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57372e+04 -2.23382e+03 -2.58513e+05 6.32468e+02 -1.43410e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51960e+04 -8.82144e+04 2.10596e+04 2.95441e+02 -2.80326e+02 Constr. rmsd 3.07688e-06 DD step 2886999 vol min/aver 0.275 load imb.: force 12.6% pme mesh/force 1.078 Step Time 2887000 5774.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60188e+03 2.44174e+04 1.82574e+04 1.68068e+02 3.51772e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57963e+04 -2.13439e+03 -2.58954e+05 5.96575e+02 -1.43733e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50925e+04 -8.86402e+04 2.10616e+04 2.94887e+02 1.38919e+01 Constr. rmsd 2.93656e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 2887999 vol min/aver 0.292! load imb.: force 11.5% pme mesh/force 1.058 Step Time 2888000 5776.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47672e+03 2.40337e+04 1.80212e+04 2.05437e+02 3.50907e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58840e+04 -2.36656e+03 -2.58312e+05 6.08687e+02 -1.43940e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49297e+04 -8.90103e+04 2.09917e+04 2.94015e+02 -3.59099e+01 Constr. rmsd 3.07146e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 2888999 vol min/aver 0.287! load imb.: force 9.3% pme mesh/force 1.081 Step Time 2889000 5778.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56451e+03 2.41691e+04 1.81860e+04 2.29551e+02 3.42190e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57485e+04 -1.48058e+03 -2.59289e+05 6.21504e+02 -1.43829e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49824e+04 -8.88461e+04 2.11412e+04 2.94298e+02 1.19955e+02 Constr. rmsd 3.00631e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 2889999 vol min/aver 0.275! load imb.: force 10.4% pme mesh/force 1.074 Step Time 2890000 5780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51325e+03 2.40470e+04 1.81251e+04 1.75315e+02 3.41341e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60252e+04 -2.24447e+03 -2.59475e+05 6.20266e+02 -1.44800e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54841e+04 -8.93162e+04 2.13370e+04 2.96983e+02 -2.63117e+02 Constr. rmsd 3.02554e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 2890999 vol min/aver 0.292! load imb.: force 15.0% pme mesh/force 1.051 Step Time 2891000 5782.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56230e+03 2.40869e+04 1.78336e+04 1.99268e+02 3.49728e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60417e+04 -2.21154e+03 -2.59299e+05 6.40039e+02 -1.44649e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51650e+04 -8.94844e+04 2.13789e+04 2.95275e+02 3.90903e+02 Constr. rmsd 2.98698e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 2891999 vol min/aver 0.276! load imb.: force 12.0% pme mesh/force 1.054 Step Time 2892000 5784.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49884e+03 2.40737e+04 1.78953e+04 1.58900e+02 3.39618e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58629e+04 -1.89855e+03 -2.59450e+05 6.34655e+02 -1.44828e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55265e+04 -8.93011e+04 2.14236e+04 2.97210e+02 2.48287e+01 Constr. rmsd 2.87314e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2892999 vol min/aver 0.281! load imb.: force 10.6% pme mesh/force 1.079 Step Time 2893000 5786.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49051e+03 2.38454e+04 1.80791e+04 1.91542e+02 3.44830e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58261e+04 -1.83926e+03 -2.59393e+05 6.08271e+02 -1.44743e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50538e+04 -8.96889e+04 2.13628e+04 2.94680e+02 6.84236e+01 Constr. rmsd 3.11787e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 2893999 vol min/aver 0.280! load imb.: force 13.2% pme mesh/force 1.104 Step Time 2894000 5788.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48918e+03 2.46564e+04 1.80447e+04 1.86252e+02 3.54062e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59635e+04 -2.01613e+03 -2.58566e+05 6.41078e+02 -1.43060e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51016e+04 -8.79586e+04 2.13983e+04 2.94935e+02 4.55169e+02 Constr. rmsd 2.98773e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2894999 vol min/aver 0.292! load imb.: force 10.6% pme mesh/force 1.117 Step Time 2895000 5790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55080e+03 2.49249e+04 1.81289e+04 2.07162e+02 3.48355e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57675e+04 -2.12706e+03 -2.58344e+05 6.22130e+02 -1.42786e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54401e+04 -8.73459e+04 2.13190e+04 2.96747e+02 -1.62139e+02 Constr. rmsd 2.92213e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 2895999 vol min/aver 0.284! load imb.: force 10.2% pme mesh/force 1.102 Step Time 2896000 5792.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45805e+03 2.46559e+04 1.81537e+04 1.99382e+02 3.31989e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57588e+04 -2.08755e+03 -2.58680e+05 6.18588e+02 -1.43603e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59917e+04 -8.76113e+04 2.15357e+04 2.99700e+02 6.82042e+01 Constr. rmsd 3.02744e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2896999 vol min/aver 0.286! load imb.: force 12.8% pme mesh/force 1.079 Step Time 2897000 5794.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40949e+03 2.45107e+04 1.81064e+04 1.70083e+02 3.52446e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59744e+04 -2.17097e+03 -2.58756e+05 5.88754e+02 -1.43643e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52831e+04 -8.83600e+04 2.15396e+04 2.95907e+02 9.22358e+01 Constr. rmsd 2.93023e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2897999 vol min/aver 0.293! load imb.: force 11.1% pme mesh/force 1.068 Step Time 2898000 5796.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46880e+03 2.45008e+04 1.79632e+04 1.69027e+02 3.41257e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59257e+04 -2.22859e+03 -2.58578e+05 6.33765e+02 -1.43733e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48642e+04 -8.88687e+04 2.15798e+04 2.93665e+02 1.71295e+02 Constr. rmsd 2.92387e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 2898999 vol min/aver 0.293! load imb.: force 9.8% pme mesh/force 1.080 Step Time 2899000 5798.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44845e+03 2.42011e+04 1.82477e+04 1.73960e+02 3.41293e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58954e+04 -2.55096e+03 -2.58332e+05 6.29078e+02 -1.43874e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53059e+04 -8.85685e+04 2.16053e+04 2.96029e+02 -5.04120e+01 Constr. rmsd 2.96738e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 2899999 vol min/aver 0.290! load imb.: force 11.1% pme mesh/force 1.109 Step Time 2900000 5800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46342e+03 2.45184e+04 1.80458e+04 2.19558e+02 3.41654e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57923e+04 -2.24579e+03 -2.58617e+05 5.93883e+02 -1.43813e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54937e+04 -8.83193e+04 2.16421e+04 2.97034e+02 5.22916e+02 Constr. rmsd 2.98993e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 2900999 vol min/aver 0.295! load imb.: force 11.2% pme mesh/force 1.126 Step Time 2901000 5802.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65917e+03 2.42982e+04 1.80806e+04 2.26167e+02 3.46249e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58437e+04 -2.83021e+03 -2.57944e+05 6.01481e+02 -1.43602e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54230e+04 -8.81793e+04 2.15895e+04 2.96656e+02 -3.27135e+02 Constr. rmsd 3.07056e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2901999 vol min/aver 0.296! load imb.: force 9.7% pme mesh/force 1.131 Step Time 2902000 5804.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56722e+03 2.41022e+04 1.80600e+04 1.86934e+02 3.48465e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61072e+04 -2.21748e+03 -2.58515e+05 6.38214e+02 -1.43586e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54102e+04 -8.81755e+04 2.15254e+04 2.96587e+02 3.83086e+02 Constr. rmsd 3.05104e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2902999 vol min/aver 0.314! load imb.: force 8.3% pme mesh/force 1.089 Step Time 2903000 5806.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71266e+03 2.41840e+04 1.80196e+04 2.05752e+02 3.41367e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60639e+04 -1.91358e+03 -2.59234e+05 6.68479e+02 -1.43879e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44596e+04 -8.94197e+04 2.15760e+04 2.91499e+02 -3.15449e+02 Constr. rmsd 2.90033e-06 DD step 2903999 vol min/aver 0.307 load imb.: force 10.4% pme mesh/force 1.093 Step Time 2904000 5808.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54570e+03 2.43606e+04 1.79864e+04 1.44587e+02 3.46555e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58344e+04 -2.36819e+03 -2.58365e+05 5.69572e+02 -1.43827e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55616e+04 -8.82651e+04 2.17000e+04 2.97398e+02 3.61411e+01 Constr. rmsd 2.95938e-06 DD step 2904999 vol min/aver 0.302 load imb.: force 9.7% pme mesh/force 1.072 Step Time 2905000 5810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58338e+03 2.46944e+04 1.79934e+04 1.61415e+02 3.40281e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58058e+04 -1.69985e+03 -2.58676e+05 6.10804e+02 -1.43124e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64401e+04 -8.66837e+04 2.17409e+04 3.02100e+02 4.33383e+01 Constr. rmsd 3.10563e-06 DD step 2905999 vol min/aver 0.303 load imb.: force 10.0% pme mesh/force 1.095 Step Time 2906000 5812.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54663e+03 2.41989e+04 1.80239e+04 1.72099e+02 3.48548e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57829e+04 -1.98997e+03 -2.58969e+05 6.48627e+02 -1.44100e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55106e+04 -8.85898e+04 2.17289e+04 2.97125e+02 4.63027e+01 Constr. rmsd 3.15199e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2906999 vol min/aver 0.273! load imb.: force 8.8% pme mesh/force 1.086 Step Time 2907000 5814.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36459e+03 2.44051e+04 1.80434e+04 1.68035e+02 3.43192e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59720e+04 -2.59236e+03 -2.58464e+05 6.59697e+02 -1.44011e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53502e+04 -8.86609e+04 2.18008e+04 2.96266e+02 3.20770e+02 Constr. rmsd 3.07759e-06 DD step 2907999 vol min/aver 0.284 load imb.: force 9.8% pme mesh/force 1.096 Step Time 2908000 5816.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62914e+03 2.43098e+04 1.80639e+04 2.15735e+02 3.40640e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57867e+04 -2.68752e+03 -2.58098e+05 6.39434e+02 -1.43734e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57918e+04 -8.79426e+04 2.17997e+04 2.98630e+02 -2.66608e+02 Constr. rmsd 3.14281e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2908999 vol min/aver 0.281! load imb.: force 11.8% pme mesh/force 1.084 Step Time 2909000 5818.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51252e+03 2.43885e+04 1.81385e+04 1.72398e+02 3.36400e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54295e+04 -2.67423e+03 -2.57134e+05 6.26464e+02 -1.43177e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53195e+04 -8.78570e+04 2.18287e+04 2.96102e+02 -2.02341e+02 Constr. rmsd 3.07796e-06 DD step 2909999 vol min/aver 0.294 load imb.: force 10.2% pme mesh/force 1.072 Step Time 2910000 5820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36382e+03 2.42365e+04 1.80357e+04 1.73215e+02 3.39818e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59872e+04 -2.25819e+03 -2.58400e+05 6.09842e+02 -1.43854e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56036e+04 -8.82503e+04 2.18984e+04 2.97623e+02 -3.16032e+02 Constr. rmsd 3.10621e-06 DD step 2910999 vol min/aver 0.289 load imb.: force 9.6% pme mesh/force 1.101 Step Time 2911000 5822.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49588e+03 2.44634e+04 1.79933e+04 2.20374e+02 3.46352e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56367e+04 -2.49813e+03 -2.58053e+05 6.14440e+02 -1.43663e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52692e+04 -8.83941e+04 2.21197e+04 2.95833e+02 3.48245e+02 Constr. rmsd 3.00775e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2911999 vol min/aver 0.275! load imb.: force 7.8% pme mesh/force 1.110 Step Time 2912000 5824.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57846e+03 2.39109e+04 1.80616e+04 1.66090e+02 3.37098e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57495e+04 -2.21488e+03 -2.58639e+05 6.19426e+02 -1.44397e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62935e+04 -8.81034e+04 2.20229e+04 3.01315e+02 5.67978e+01 Constr. rmsd 3.19426e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2912999 vol min/aver 0.289! load imb.: force 9.4% pme mesh/force 1.123 Step Time 2913000 5826.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53989e+03 2.41553e+04 1.79151e+04 2.12344e+02 3.43776e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58654e+04 -2.29528e+03 -2.58770e+05 5.98481e+02 -1.44341e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59087e+04 -8.84322e+04 2.20050e+04 2.99256e+02 1.18433e+02 Constr. rmsd 3.05014e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2913999 vol min/aver 0.282! load imb.: force 13.5% pme mesh/force 1.086 Step Time 2914000 5828.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46844e+03 2.45537e+04 1.78942e+04 1.86822e+02 3.49935e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58708e+04 -2.06236e+03 -2.58746e+05 5.95259e+02 -1.43739e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63924e+04 -8.73470e+04 2.22499e+04 3.01845e+02 1.73194e+02 Constr. rmsd 3.08822e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 2914999 vol min/aver 0.256! load imb.: force 10.5% pme mesh/force 1.112 Step Time 2915000 5830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44983e+03 2.44885e+04 1.80766e+04 1.70567e+02 3.40493e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59866e+04 -2.69974e+03 -2.58410e+05 6.10517e+02 -1.43922e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53560e+04 -8.85661e+04 2.23530e+04 2.96297e+02 -2.06240e+02 Constr. rmsd 3.07932e-06 DD step 2915999 vol min/aver 0.267 load imb.: force 10.3% pme mesh/force 1.132 Step Time 2916000 5832.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41996e+03 2.44908e+04 1.79666e+04 1.75769e+02 3.44651e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59446e+04 -2.19440e+03 -2.59098e+05 6.02614e+02 -1.44246e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45776e+04 -8.96679e+04 2.22650e+04 2.92131e+02 7.61414e+01 Constr. rmsd 2.85937e-06 DD step 2916999 vol min/aver 0.270 load imb.: force 10.0% pme mesh/force 1.120 Step Time 2917000 5834.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37956e+03 2.42400e+04 1.80639e+04 1.85938e+02 3.43556e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57680e+04 -2.21499e+03 -2.59131e+05 5.83633e+02 -1.44689e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57282e+04 -8.89612e+04 2.22211e+04 2.98289e+02 -2.23818e+02 Constr. rmsd 3.00849e-06 DD step 2917999 vol min/aver 0.274 load imb.: force 9.0% pme mesh/force 1.119 Step Time 2918000 5836.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60058e+03 2.44864e+04 1.78786e+04 1.89362e+02 3.50682e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58514e+04 -2.48757e+03 -2.58134e+05 6.08711e+02 -1.43500e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50702e+04 -8.84296e+04 2.21813e+04 2.94768e+02 -1.44695e+02 Constr. rmsd 2.90215e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2918999 vol min/aver 0.273! load imb.: force 9.8% pme mesh/force 1.156 Step Time 2919000 5838.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58571e+03 2.44990e+04 1.79807e+04 1.96497e+02 3.42168e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60524e+04 -2.24251e+03 -2.58541e+05 6.34266e+02 -1.43413e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46412e+04 -8.87719e+04 2.22311e+04 2.92471e+02 -5.32295e+02 Constr. rmsd 3.04805e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2919999 vol min/aver 0.277! load imb.: force 8.9% pme mesh/force 1.091 Step Time 2920000 5840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48153e+03 2.43589e+04 1.80859e+04 1.93818e+02 3.55562e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60129e+04 -2.44719e+03 -2.58590e+05 5.95483e+02 -1.43753e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50318e+04 -8.87209e+04 2.23358e+04 2.94562e+02 2.75073e+02 Constr. rmsd 2.96355e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2920999 vol min/aver 0.288! load imb.: force 9.4% pme mesh/force 1.109 Step Time 2921000 5842.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64238e+03 2.42702e+04 1.80591e+04 1.82936e+02 3.48222e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58907e+04 -2.19218e+03 -2.58845e+05 5.94875e+02 -1.43915e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43785e+04 -8.95362e+04 2.24412e+04 2.91065e+02 -8.50145e+01 Constr. rmsd 3.06538e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 2921999 vol min/aver 0.303! load imb.: force 9.5% pme mesh/force 1.113 Step Time 2922000 5844.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39658e+03 2.45578e+04 1.81318e+04 2.01507e+02 3.50219e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55513e+04 -2.62606e+03 -2.58196e+05 6.35143e+02 -1.43846e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.39970e+04 -8.98488e+04 2.25075e+04 2.89023e+02 1.38581e+02 Constr. rmsd 2.94827e-06 DD step 2922999 vol min/aver 0.302 load imb.: force 10.9% pme mesh/force 1.071 Step Time 2923000 5846.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55496e+03 2.39343e+04 1.83469e+04 1.57439e+02 3.56809e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56907e+04 -2.69527e+03 -2.58364e+05 6.11853e+02 -1.44195e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51473e+04 -8.90473e+04 2.24016e+04 2.95180e+02 -4.40307e+02 Constr. rmsd 2.85068e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 2923999 vol min/aver 0.272! load imb.: force 10.4% pme mesh/force 1.140 Step Time 2924000 5848.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31955e+03 2.40040e+04 1.80480e+04 2.07924e+02 3.53222e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56538e+04 -2.79958e+03 -2.57962e+05 6.20279e+02 -1.44376e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55992e+04 -8.87772e+04 2.24672e+04 2.97599e+02 2.39682e+02 Constr. rmsd 3.01112e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 2924999 vol min/aver 0.282! load imb.: force 12.3% pme mesh/force 1.127 Step Time 2925000 5850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38034e+03 2.42923e+04 1.78330e+04 2.14640e+02 3.30912e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57678e+04 -1.75479e+03 -2.60138e+05 5.92503e+02 -1.45503e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49855e+04 -9.05174e+04 2.25290e+04 2.94314e+02 3.29308e+01 Constr. rmsd 2.92365e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 2925999 vol min/aver 0.282! load imb.: force 9.8% pme mesh/force 1.082 Step Time 2926000 5852.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39188e+03 2.38798e+04 1.80446e+04 1.75259e+02 3.51490e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58944e+04 -1.66697e+03 -2.60120e+05 6.19600e+02 -1.45267e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46596e+04 -9.06074e+04 2.26359e+04 2.92570e+02 7.84470e+01 Constr. rmsd 2.92538e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 2926999 vol min/aver 0.261! load imb.: force 11.8% pme mesh/force 1.108 Step Time 2927000 5854.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38653e+03 2.44389e+04 1.80995e+04 2.02525e+02 3.47086e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57914e+04 -2.85913e+03 -2.58742e+05 6.46346e+02 -1.44565e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48948e+04 -8.96699e+04 2.25470e+04 2.93828e+02 -5.65593e+02 Constr. rmsd 2.88274e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 2927999 vol min/aver 0.263! load imb.: force 13.3% pme mesh/force 1.119 Step Time 2928000 5856.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43886e+03 2.44043e+04 1.81881e+04 2.02837e+02 3.53241e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59755e+04 -1.86861e+03 -2.58617e+05 5.73462e+02 -1.43170e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49727e+04 -8.81972e+04 2.26667e+04 2.94245e+02 -1.49822e+01 Constr. rmsd 3.05152e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 2928999 vol min/aver 0.262! load imb.: force 10.2% pme mesh/force 1.158 Step Time 2929000 5858.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40643e+03 2.42274e+04 1.80425e+04 2.04448e+02 3.39794e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57709e+04 -2.54052e+03 -2.58212e+05 5.95698e+02 -1.44107e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56061e+04 -8.85011e+04 2.26104e+04 2.97636e+02 -3.01955e+02 Constr. rmsd 3.14435e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 2929999 vol min/aver 0.291! load imb.: force 12.4% pme mesh/force 1.096 Step Time 2930000 5860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56625e+03 2.44743e+04 1.80916e+04 1.85184e+02 3.45520e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58764e+04 -2.72299e+03 -2.58258e+05 6.17007e+02 -1.43715e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49992e+04 -8.87159e+04 2.26727e+04 2.94387e+02 -2.82867e+02 Constr. rmsd 2.98588e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 2930999 vol min/aver 0.282! load imb.: force 10.4% pme mesh/force 1.105 Step Time 2931000 5862.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59300e+03 2.44189e+04 1.79453e+04 1.89402e+02 3.40886e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57719e+04 -2.39755e+03 -2.58378e+05 6.03546e+02 -1.43845e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50302e+04 -8.88147e+04 2.27173e+04 2.94553e+02 -8.30810e+01 Constr. rmsd 2.94004e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2931999 vol min/aver 0.288! load imb.: force 13.9% pme mesh/force 1.117 Step Time 2932000 5864.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43457e+03 2.43234e+04 1.81567e+04 2.06904e+02 3.53936e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57141e+04 -2.05128e+03 -2.59213e+05 5.71594e+02 -1.44318e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58386e+04 -8.84794e+04 2.26761e+04 2.98880e+02 1.96008e+02 Constr. rmsd 3.02103e-06 DD step 2932999 vol min/aver 0.286 load imb.: force 9.0% pme mesh/force 1.090 Step Time 2933000 5866.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47161e+03 2.45048e+04 1.79043e+04 1.89961e+02 3.43400e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58787e+04 -1.48950e+03 -2.58961e+05 6.22049e+02 -1.43445e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62203e+04 -8.72249e+04 2.27649e+04 3.00923e+02 6.05783e+02 Constr. rmsd 3.16716e-06 DD step 2933999 vol min/aver 0.284 load imb.: force 8.6% pme mesh/force 1.142 Step Time 2934000 5868.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59216e+03 2.40182e+04 1.80712e+04 2.01714e+02 3.52261e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58760e+04 -2.75818e+03 -2.57995e+05 6.12252e+02 -1.43859e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55952e+04 -8.82633e+04 2.27744e+04 2.97578e+02 -1.56147e+02 Constr. rmsd 3.01718e-06 DD step 2934999 vol min/aver 0.262 load imb.: force 10.6% pme mesh/force 1.101 Step Time 2935000 5870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54568e+03 2.48320e+04 1.79702e+04 1.90178e+02 3.43815e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58015e+04 -2.45345e+03 -2.58368e+05 6.53590e+02 -1.43390e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54977e+04 -8.78924e+04 2.28486e+04 2.97056e+02 2.75820e+02 Constr. rmsd 2.96039e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2935999 vol min/aver 0.259! load imb.: force 10.1% pme mesh/force 1.139 Step Time 2936000 5872.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.20212e+03 2.43013e+04 1.80326e+04 1.73377e+02 3.56598e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58015e+04 -2.41367e+03 -2.58443e+05 5.93163e+02 -1.44187e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53325e+04 -8.88542e+04 2.27943e+04 2.96171e+02 5.16933e+01 Constr. rmsd 3.13166e-06 DD step 2936999 vol min/aver 0.290 load imb.: force 10.2% pme mesh/force 1.090 Step Time 2937000 5874.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51180e+03 2.42503e+04 1.81183e+04 1.90779e+02 3.52381e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58088e+04 -1.81616e+03 -2.59114e+05 6.19026e+02 -1.43907e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49867e+04 -8.89202e+04 2.28939e+04 2.94321e+02 2.20098e+02 Constr. rmsd 2.91504e-06 DD step 2937999 vol min/aver 0.274 load imb.: force 9.6% pme mesh/force 1.123 Step Time 2938000 5876.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64313e+03 2.45922e+04 1.81771e+04 2.00821e+02 3.46018e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58037e+04 -2.12320e+03 -2.58975e+05 5.81176e+02 -1.43640e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51641e+04 -8.84759e+04 2.29282e+04 2.95270e+02 -5.85776e+02 Constr. rmsd 2.92399e-06 DD step 2938999 vol min/aver 0.287 load imb.: force 10.5% pme mesh/force 1.123 Step Time 2939000 5878.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35822e+03 2.43863e+04 1.78713e+04 2.22959e+02 3.33512e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56592e+04 -2.14238e+03 -2.58600e+05 5.58657e+02 -1.44351e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61391e+04 -8.82118e+04 2.30596e+04 3.00489e+02 4.19211e+02 Constr. rmsd 2.97023e-06 DD step 2939999 vol min/aver 0.294 load imb.: force 10.8% pme mesh/force 1.174 Step Time 2940000 5880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48083e+03 2.40912e+04 1.81168e+04 1.58529e+02 3.43891e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55859e+04 -1.39807e+03 -2.59491e+05 6.49706e+02 -1.44367e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49302e+04 -8.94368e+04 2.31222e+04 2.94018e+02 1.36016e+02 Constr. rmsd 3.00537e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 2940999 vol min/aver 0.310! load imb.: force 9.5% pme mesh/force 1.138 Step Time 2941000 5882.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51370e+03 2.38464e+04 1.79851e+04 1.99483e+02 3.52740e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58096e+04 -2.23553e+03 -2.59169e+05 5.76488e+02 -1.44946e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56376e+04 -8.93086e+04 2.31952e+04 2.97805e+02 -8.72158e+01 Constr. rmsd 2.96817e-06 DD step 2941999 vol min/aver 0.299 load imb.: force 10.2% pme mesh/force 1.121 Step Time 2942000 5884.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53375e+03 2.42833e+04 1.82735e+04 1.87307e+02 3.61780e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56168e+04 -2.39528e+03 -2.58840e+05 6.22675e+02 -1.44100e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51392e+04 -8.89610e+04 2.31117e+04 2.95137e+02 -4.67526e+02 Constr. rmsd 2.94132e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 2942999 vol min/aver 0.296! load imb.: force 10.6% pme mesh/force 1.127 Step Time 2943000 5886.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58251e+03 2.43802e+04 1.81968e+04 2.04741e+02 3.43914e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58661e+04 -2.33263e+03 -2.58881e+05 5.76168e+02 -1.43968e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58882e+04 -8.80798e+04 2.32966e+04 2.99146e+02 1.91968e+02 Constr. rmsd 3.04575e-06 DD step 2943999 vol min/aver 0.298 load imb.: force 10.6% pme mesh/force 1.138 Step Time 2944000 5888.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64533e+03 2.41048e+04 1.79992e+04 2.06222e+02 3.43267e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59539e+04 -2.61519e+03 -2.58898e+05 6.38998e+02 -1.44532e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55191e+04 -8.90127e+04 2.33318e+04 2.97170e+02 -4.41611e+02 Constr. rmsd 3.07907e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 2944999 vol min/aver 0.281! load imb.: force 11.9% pme mesh/force 1.195 Step Time 2945000 5890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46508e+03 2.44889e+04 1.80398e+04 2.11493e+02 3.49903e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58601e+04 -2.20848e+03 -2.59061e+05 6.24225e+02 -1.44081e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51941e+04 -8.88867e+04 2.33806e+04 2.95430e+02 3.30169e+01 Constr. rmsd 3.06733e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 2945999 vol min/aver 0.279! load imb.: force 9.3% pme mesh/force 1.115 Step Time 2946000 5892.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49142e+03 2.45821e+04 1.80917e+04 2.12967e+02 3.39950e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59161e+04 -2.00930e+03 -2.59529e+05 5.75562e+02 -1.44268e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47999e+04 -8.94685e+04 2.34410e+04 2.93320e+02 -1.25888e+02 Constr. rmsd 3.09052e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 2946999 vol min/aver 0.284! load imb.: force 9.7% pme mesh/force 1.163 Step Time 2947000 5894.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47296e+03 2.42130e+04 1.79383e+04 1.71607e+02 3.55191e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62170e+04 -2.30023e+03 -2.59416e+05 6.07067e+02 -1.44545e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47380e+04 -8.98067e+04 2.35281e+04 2.92989e+02 2.90198e+02 Constr. rmsd 2.78372e-06 DD step 2947999 vol min/aver 0.284 load imb.: force 10.2% pme mesh/force 1.151 Step Time 2948000 5896.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59280e+03 2.40822e+04 1.80389e+04 2.12858e+02 3.50945e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60281e+04 -2.23428e+03 -2.59571e+05 6.12473e+02 -1.44729e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47729e+04 -8.99560e+04 2.35768e+04 2.93176e+02 -2.15646e+02 Constr. rmsd 3.00859e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 2948999 vol min/aver 0.284! load imb.: force 10.0% pme mesh/force 1.131 Step Time 2949000 5898.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53327e+03 2.46914e+04 1.80999e+04 1.73724e+02 3.43489e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58733e+04 -2.09039e+03 -2.59197e+05 6.05358e+02 -1.43876e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60210e+04 -8.78549e+04 2.36069e+04 2.99857e+02 4.13154e+02 Constr. rmsd 3.12692e-06 DD step 2949999 vol min/aver 0.277 load imb.: force 8.6% pme mesh/force 1.129 Step Time 2950000 5900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57101e+03 2.41654e+04 1.81785e+04 1.86624e+02 3.61855e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61614e+04 -3.01545e+03 -2.58683e+05 6.28685e+02 -1.44189e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53254e+04 -8.88633e+04 2.37754e+04 2.96133e+02 1.32454e+02 Constr. rmsd 3.08532e-06 DD step 2950999 vol min/aver 0.291 load imb.: force 11.9% pme mesh/force 1.104 Step Time 2951000 5902.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44093e+03 2.41941e+04 1.81656e+04 2.16403e+02 3.50168e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61110e+04 -2.10444e+03 -2.60189e+05 6.01008e+02 -1.45063e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50993e+04 -8.99638e+04 2.37378e+04 2.94923e+02 -2.86251e+02 Constr. rmsd 3.05090e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 2951999 vol min/aver 0.305! load imb.: force 11.0% pme mesh/force 1.115 Step Time 2952000 5904.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60643e+03 2.44616e+04 1.81807e+04 2.12848e+02 3.51828e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62765e+04 -2.68909e+03 -2.59271e+05 5.90885e+02 -1.44113e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57625e+04 -8.83503e+04 2.37599e+04 2.98473e+02 -3.29915e+02 Constr. rmsd 3.05309e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 2952999 vol min/aver 0.334! load imb.: force 13.9% pme mesh/force 1.126 Step Time 2953000 5906.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39421e+03 2.46412e+04 1.81880e+04 1.92411e+02 3.48501e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58421e+04 -2.64958e+03 -2.58564e+05 6.04284e+02 -1.43866e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51319e+04 -8.87345e+04 2.38330e+04 2.95097e+02 3.35873e+02 Constr. rmsd 3.06696e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 2953999 vol min/aver 0.346! load imb.: force 10.4% pme mesh/force 1.236 Step Time 2954000 5908.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69210e+03 2.48817e+04 1.81130e+04 1.71794e+02 3.40234e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59399e+04 -2.34223e+03 -2.58602e+05 6.38349e+02 -1.43105e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52377e+04 -8.78670e+04 2.37599e+04 2.95664e+02 -5.23549e+02 Constr. rmsd 3.05866e-06 DD step 2954999 vol min/aver 0.337 load imb.: force 13.8% pme mesh/force 1.136 Step Time 2955000 5910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56273e+03 2.46085e+04 1.79113e+04 1.75192e+02 3.43969e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59392e+04 -2.19969e+03 -2.58492e+05 6.23059e+02 -1.43432e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63071e+04 -8.71252e+04 2.38175e+04 3.01388e+02 -2.05310e+02 Constr. rmsd 3.04465e-06 DD step 2955999 vol min/aver 0.334 load imb.: force 15.9% pme mesh/force 1.071 Step Time 2956000 5912.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48617e+03 2.41633e+04 1.79204e+04 1.56922e+02 3.43298e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59073e+04 -3.08687e+03 -2.58063e+05 6.19594e+02 -1.44463e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57112e+04 -8.87518e+04 2.38811e+04 2.98198e+02 -3.24133e+02 Constr. rmsd 3.00344e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 2956999 vol min/aver 0.330! load imb.: force 10.1% pme mesh/force 1.139 Step Time 2957000 5914.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56096e+03 2.43429e+04 1.79305e+04 1.83956e+02 3.49880e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57799e+04 -2.01109e+03 -2.58819e+05 6.17494e+02 -1.43916e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51048e+04 -8.88108e+04 2.38181e+04 2.94952e+02 1.81149e+02 Constr. rmsd 2.94275e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 2957999 vol min/aver 0.339! load imb.: force 8.8% pme mesh/force 1.135 Step Time 2958000 5916.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50845e+03 2.42799e+04 1.80155e+04 1.87476e+02 3.38472e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59100e+04 -2.31488e+03 -2.59042e+05 5.85336e+02 -1.44486e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54698e+04 -8.90159e+04 2.40294e+04 2.96906e+02 2.25081e+02 Constr. rmsd 2.91712e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 2958999 vol min/aver 0.340! load imb.: force 7.7% pme mesh/force 1.165 Step Time 2959000 5918.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59355e+03 2.45202e+04 1.80196e+04 1.77996e+02 3.47500e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58843e+04 -3.12384e+03 -2.58229e+05 5.81526e+02 -1.44100e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50749e+04 -8.90256e+04 2.40779e+04 2.94793e+02 1.15150e+02 Constr. rmsd 2.94517e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 2959999 vol min/aver 0.348! load imb.: force 10.5% pme mesh/force 1.117 Step Time 2960000 5920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42408e+03 2.47907e+04 1.80445e+04 1.76531e+02 3.38106e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58312e+04 -1.63825e+03 -2.59512e+05 5.82953e+02 -1.43919e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48018e+04 -8.91175e+04 2.40253e+04 2.93331e+02 3.99262e+02 Constr. rmsd 3.01333e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2960999 vol min/aver 0.331! load imb.: force 10.7% pme mesh/force 1.143 Step Time 2961000 5922.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70868e+03 2.42097e+04 1.80505e+04 1.98424e+02 3.40859e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58812e+04 -2.52712e+03 -2.58182e+05 6.10124e+02 -1.43642e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53114e+04 -8.83308e+04 2.41735e+04 2.96059e+02 -2.84389e+02 Constr. rmsd 3.11198e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2961999 vol min/aver 0.311! load imb.: force 9.1% pme mesh/force 1.123 Step Time 2962000 5924.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60206e+03 2.44050e+04 1.82408e+04 2.02798e+02 3.51758e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58233e+04 -2.32513e+03 -2.58940e+05 6.17035e+02 -1.43857e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62177e+04 -8.76392e+04 2.41326e+04 3.00910e+02 -2.57091e+01 Constr. rmsd 2.99255e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2962999 vol min/aver 0.307! load imb.: force 11.0% pme mesh/force 1.122 Step Time 2963000 5926.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41667e+03 2.44354e+04 1.80436e+04 1.90610e+02 3.54841e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58071e+04 -1.76225e+03 -2.59219e+05 6.44750e+02 -1.43894e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54143e+04 -8.84800e+04 2.40962e+04 2.96609e+02 6.50353e+02 Constr. rmsd 3.04315e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2963999 vol min/aver 0.316! load imb.: force 9.4% pme mesh/force 1.181 Step Time 2964000 5928.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47859e+03 2.39117e+04 1.80522e+04 1.43094e+02 3.61768e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60219e+04 -2.42861e+03 -2.58495e+05 6.05209e+02 -1.44093e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50479e+04 -8.90452e+04 2.41126e+04 2.94648e+02 4.74171e+02 Constr. rmsd 2.84251e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 2964999 vol min/aver 0.297! load imb.: force 13.2% pme mesh/force 1.127 Step Time 2965000 5930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41075e+03 2.41103e+04 1.80996e+04 1.82035e+02 3.47613e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59258e+04 -1.72343e+03 -2.59356e+05 5.85232e+02 -1.44290e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51654e+04 -8.91243e+04 2.43145e+04 2.95277e+02 1.06066e+02 Constr. rmsd 2.98471e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2965999 vol min/aver 0.300! load imb.: force 12.5% pme mesh/force 1.132 Step Time 2966000 5932.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43390e+03 2.40818e+04 1.80773e+04 1.82257e+02 3.41495e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60679e+04 -1.80201e+03 -2.59324e+05 6.05500e+02 -1.44262e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51455e+04 -8.91165e+04 2.42598e+04 2.95170e+02 1.55449e+02 Constr. rmsd 3.07015e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 2966999 vol min/aver 0.295! load imb.: force 11.8% pme mesh/force 1.153 Step Time 2967000 5934.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57708e+03 2.40610e+04 1.80694e+04 2.06754e+02 3.39344e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59069e+04 -1.52065e+03 -2.60200e+05 6.16419e+02 -1.44890e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48105e+04 -9.00793e+04 2.43303e+04 2.93377e+02 -4.12233e+01 Constr. rmsd 2.85971e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 2967999 vol min/aver 0.297! load imb.: force 10.6% pme mesh/force 1.148 Step Time 2968000 5936.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44421e+03 2.43975e+04 1.80350e+04 1.85535e+02 3.49694e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59217e+04 -2.30635e+03 -2.58843e+05 6.33704e+02 -1.44035e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52058e+04 -8.88294e+04 2.42985e+04 2.95493e+02 6.20945e+01 Constr. rmsd 3.09321e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 2968999 vol min/aver 0.315! load imb.: force 13.1% pme mesh/force 1.170 Step Time 2969000 5938.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25621e+03 2.45129e+04 1.79897e+04 1.91903e+02 3.44223e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58858e+04 -1.97317e+03 -2.58969e+05 6.20972e+02 -1.44043e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51905e+04 -8.88522e+04 2.44565e+04 2.95411e+02 2.32801e+02 Constr. rmsd 2.97069e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2969999 vol min/aver 0.341! load imb.: force 10.6% pme mesh/force 1.090 Step Time 2970000 5940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58250e+03 2.42667e+04 1.82828e+04 1.82156e+02 3.38217e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59730e+04 -3.40401e+03 -2.57827e+05 5.88627e+02 -1.43973e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50592e+04 -8.89141e+04 2.44622e+04 2.94709e+02 -5.43666e+02 Constr. rmsd 3.06747e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2970999 vol min/aver 0.338! load imb.: force 8.2% pme mesh/force 1.141 Step Time 2971000 5942.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56978e+03 2.43354e+04 1.83150e+04 2.27006e+02 3.39673e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60002e+04 -2.35492e+03 -2.58362e+05 6.06456e+02 -1.43266e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55844e+04 -8.76818e+04 2.44477e+04 2.97519e+02 9.93061e+01 Constr. rmsd 3.07423e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 2971999 vol min/aver 0.303! load imb.: force 10.0% pme mesh/force 1.125 Step Time 2972000 5944.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.76702e+03 2.45441e+04 1.79503e+04 1.98863e+02 3.38978e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58977e+04 -2.52034e+03 -2.58784e+05 6.29112e+02 -1.43927e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54329e+04 -8.84942e+04 2.44730e+04 2.96709e+02 -2.22851e+02 Constr. rmsd 2.93606e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 2972999 vol min/aver 0.298! load imb.: force 9.0% pme mesh/force 1.124 Step Time 2973000 5946.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48377e+03 2.44100e+04 1.79413e+04 1.75438e+02 3.40312e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60109e+04 -1.69782e+03 -2.59705e+05 6.33754e+02 -1.44345e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54370e+04 -8.89079e+04 2.44268e+04 2.96731e+02 3.55145e+00 Constr. rmsd 3.05852e-06 DD step 2973999 vol min/aver 0.308 load imb.: force 10.9% pme mesh/force 1.214 Step Time 2974000 5948.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56643e+03 2.42982e+04 1.79424e+04 1.92327e+02 3.40539e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59498e+04 -2.20637e+03 -2.59377e+05 5.83619e+02 -1.44646e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57857e+04 -8.88599e+04 2.45838e+04 2.98597e+02 5.22441e+01 Constr. rmsd 2.93208e-06 DD step 2974999 vol min/aver 0.285 load imb.: force 11.6% pme mesh/force 1.126 Step Time 2975000 5950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50658e+03 2.44039e+04 1.79848e+04 1.70685e+02 3.40462e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58338e+04 -2.66971e+03 -2.58732e+05 5.90546e+02 -1.44507e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56340e+04 -8.88726e+04 2.46233e+04 2.97785e+02 6.86052e+01 Constr. rmsd 3.06315e-06 DD step 2975999 vol min/aver 0.283 load imb.: force 10.1% pme mesh/force 1.134 Step Time 2976000 5952.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41100e+03 2.44170e+04 1.80063e+04 1.86780e+02 3.39071e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59141e+04 -1.82356e+03 -2.59733e+05 5.96826e+02 -1.44634e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48733e+04 -8.97606e+04 2.47085e+04 2.93714e+02 2.11006e+02 Constr. rmsd 3.06110e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2976999 vol min/aver 0.299! load imb.: force 12.9% pme mesh/force 1.109 Step Time 2977000 5954.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62222e+03 2.40909e+04 1.80612e+04 2.23488e+02 3.43961e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58286e+04 -2.60586e+03 -2.59018e+05 5.97631e+02 -1.44760e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46817e+04 -9.00783e+04 2.47297e+04 2.92688e+02 4.47073e+01 Constr. rmsd 2.98090e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2977999 vol min/aver 0.316! load imb.: force 10.2% pme mesh/force 1.135 Step Time 2978000 5956.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49239e+03 2.40260e+04 1.80497e+04 1.89955e+02 3.51746e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57236e+04 -3.27417e+03 -2.57697e+05 6.19644e+02 -1.44353e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55460e+04 -8.88068e+04 2.47387e+04 2.97314e+02 -2.24524e+02 Constr. rmsd 3.00762e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2978999 vol min/aver 0.318! load imb.: force 14.8% pme mesh/force 1.079 Step Time 2979000 5958.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53957e+03 2.45921e+04 1.80491e+04 1.71056e+02 3.43634e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58609e+04 -2.67242e+03 -2.58850e+05 5.84430e+02 -1.44289e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55541e+04 -8.87348e+04 2.47919e+04 2.97357e+02 7.84212e+01 Constr. rmsd 3.01267e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2979999 vol min/aver 0.320! load imb.: force 10.1% pme mesh/force 1.092 Step Time 2980000 5960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55392e+03 2.44636e+04 1.81590e+04 1.71184e+02 3.40478e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60196e+04 -2.21940e+03 -2.58477e+05 5.88918e+02 -1.43336e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55042e+04 -8.78316e+04 2.47933e+04 2.97090e+02 1.83347e+02 Constr. rmsd 3.04711e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 2980999 vol min/aver 0.302! load imb.: force 9.8% pme mesh/force 1.075 Step Time 2981000 5962.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63254e+03 2.46748e+04 1.81043e+04 1.81169e+02 3.46206e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59767e+04 -2.14289e+03 -2.59218e+05 5.94195e+02 -1.43735e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58372e+04 -8.78978e+04 2.48362e+04 2.98873e+02 -9.57473e+01 Constr. rmsd 3.04293e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2981999 vol min/aver 0.298! load imb.: force 11.0% pme mesh/force 1.126 Step Time 2982000 5964.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54935e+03 2.44355e+04 1.81873e+04 2.21610e+02 3.38337e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58842e+04 -2.07803e+03 -2.59502e+05 5.89976e+02 -1.44329e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52114e+04 -8.91172e+04 2.48742e+04 2.95523e+02 -7.59960e+01 Constr. rmsd 2.98343e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2982999 vol min/aver 0.299! load imb.: force 11.4% pme mesh/force 1.099 Step Time 2983000 5966.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41599e+03 2.45053e+04 1.81529e+04 1.91879e+02 3.47959e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58320e+04 -2.15249e+03 -2.59327e+05 6.13366e+02 -1.44289e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52828e+04 -8.90058e+04 2.48484e+04 2.95905e+02 -1.43475e+02 Constr. rmsd 3.01568e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 2983999 vol min/aver 0.313! load imb.: force 9.0% pme mesh/force 1.102 Step Time 2984000 5968.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48116e+03 2.42446e+04 1.81607e+04 1.75892e+02 3.49083e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58326e+04 -2.99399e+03 -2.58117e+05 5.98968e+02 -1.44126e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55404e+04 -8.85857e+04 2.49152e+04 2.97284e+02 -1.60534e+02 Constr. rmsd 2.94167e-06 DD step 2984999 vol min/aver 0.313 load imb.: force 16.4% pme mesh/force 1.107 Step Time 2985000 5970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55244e+03 2.40221e+04 1.81346e+04 1.93437e+02 3.58498e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61608e+04 -2.50967e+03 -2.59090e+05 6.41381e+02 -1.44310e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55912e+04 -8.87183e+04 2.50284e+04 2.97556e+02 -8.12416e+00 Constr. rmsd 2.90040e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 2985999 vol min/aver 0.305! load imb.: force 8.3% pme mesh/force 1.130 Step Time 2986000 5972.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52786e+03 2.42646e+04 1.83323e+04 2.10119e+02 3.55732e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59238e+04 -2.58289e+03 -2.58824e+05 6.62523e+02 -1.43929e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53879e+04 -8.85407e+04 2.49808e+04 2.96468e+02 3.64550e+02 Constr. rmsd 2.99152e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 2986999 vol min/aver 0.295! load imb.: force 12.9% pme mesh/force 1.084 Step Time 2987000 5974.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37350e+03 2.43649e+04 1.82276e+04 1.98613e+02 3.60376e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61119e+04 -2.32571e+03 -2.59269e+05 5.94975e+02 -1.44119e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47502e+04 -8.93688e+04 2.49971e+04 2.93055e+02 5.28392e+01 Constr. rmsd 3.00640e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 2987999 vol min/aver 0.311! load imb.: force 9.9% pme mesh/force 1.126 Step Time 2988000 5976.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45086e+03 2.44677e+04 1.83747e+04 1.82916e+02 3.60803e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60210e+04 -2.42612e+03 -2.58884e+05 6.17150e+02 -1.43587e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56631e+04 -8.79241e+04 2.50414e+04 2.97941e+02 4.61269e+02 Constr. rmsd 3.09332e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2988999 vol min/aver 0.295! load imb.: force 10.5% pme mesh/force 1.135 Step Time 2989000 5978.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36899e+03 2.47496e+04 1.81770e+04 1.86508e+02 3.48239e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59351e+04 -1.81716e+03 -2.58944e+05 5.90163e+02 -1.43271e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53154e+04 -8.79560e+04 2.49731e+04 2.96080e+02 3.18217e+02 Constr. rmsd 2.91083e-06 DD step 2989999 vol min/aver 0.286 load imb.: force 9.3% pme mesh/force 1.101 Step Time 2990000 5980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40082e+03 2.42768e+04 1.80373e+04 1.83292e+02 3.50519e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58960e+04 -2.04598e+03 -2.58985e+05 6.00989e+02 -1.44131e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55363e+04 -8.85945e+04 2.49521e+04 2.97262e+02 3.81309e+02 Constr. rmsd 3.08953e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2990999 vol min/aver 0.288! load imb.: force 11.1% pme mesh/force 1.121 Step Time 2991000 5982.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44381e+03 2.41498e+04 1.82510e+04 1.57009e+02 3.45954e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60150e+04 -2.43194e+03 -2.59230e+05 6.05612e+02 -1.44580e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58717e+04 -8.87084e+04 2.50840e+04 2.99057e+02 -4.22190e+02 Constr. rmsd 3.08902e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2991999 vol min/aver 0.294! load imb.: force 10.2% pme mesh/force 1.132 Step Time 2992000 5984.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54916e+03 2.42745e+04 1.81599e+04 1.85986e+02 3.35275e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60186e+04 -3.13681e+03 -2.58077e+05 6.08228e+02 -1.44065e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49988e+04 -8.90665e+04 2.51549e+04 2.94385e+02 -3.44493e+02 Constr. rmsd 2.97998e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2992999 vol min/aver 0.333! load imb.: force 9.8% pme mesh/force 1.132 Step Time 2993000 5986.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42587e+03 2.41087e+04 1.80489e+04 1.92692e+02 3.47369e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61613e+04 -2.71414e+03 -2.58878e+05 5.91936e+02 -1.44589e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48329e+04 -8.97559e+04 2.51836e+04 2.93497e+02 -2.23447e+02 Constr. rmsd 2.99354e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2993999 vol min/aver 0.320! load imb.: force 10.8% pme mesh/force 1.081 Step Time 2994000 5988.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42931e+03 2.41453e+04 1.81695e+04 1.72751e+02 3.43262e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60058e+04 -2.87392e+03 -2.58576e+05 5.85720e+02 -1.44509e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48797e+04 -8.96290e+04 2.53319e+04 2.93747e+02 -3.89941e+02 Constr. rmsd 3.01409e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2994999 vol min/aver 0.330! load imb.: force 11.6% pme mesh/force 1.128 Step Time 2995000 5990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47762e+03 2.43207e+04 1.80084e+04 1.66134e+02 3.34130e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59571e+04 -2.37272e+03 -2.59097e+05 6.45018e+02 -1.44554e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47269e+04 -8.98269e+04 2.53516e+04 2.92930e+02 -2.43092e+02 Constr. rmsd 3.09203e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2995999 vol min/aver 0.339! load imb.: force 15.4% pme mesh/force 1.136 Step Time 2996000 5992.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41575e+03 2.41822e+04 1.80475e+04 1.69769e+02 3.46807e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61282e+04 -2.71142e+03 -2.58532e+05 5.72321e+02 -1.44259e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58208e+04 -8.84386e+04 2.54448e+04 2.98785e+02 2.43994e+02 Constr. rmsd 3.00040e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2996999 vol min/aver 0.323! load imb.: force 11.0% pme mesh/force 1.107 Step Time 2997000 5994.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49598e+03 2.42825e+04 1.80962e+04 2.00289e+02 3.46264e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60935e+04 -2.41490e+03 -2.59046e+05 5.51415e+02 -1.44278e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51091e+04 -8.91693e+04 2.55347e+04 2.94976e+02 -4.51257e+01 Constr. rmsd 2.91727e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2997999 vol min/aver 0.331! load imb.: force 12.1% pme mesh/force 1.099 Step Time 2998000 5996.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.73645e+03 2.38438e+04 1.81524e+04 1.92694e+02 3.43937e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59294e+04 -2.30208e+03 -2.59429e+05 5.75791e+02 -1.44861e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50246e+04 -8.98368e+04 2.56288e+04 2.94524e+02 -1.09490e+02 Constr. rmsd 3.07491e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 2998999 vol min/aver 0.343! load imb.: force 11.8% pme mesh/force 1.102 Step Time 2999000 5998.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58268e+03 2.46252e+04 1.80072e+04 1.85646e+02 3.41779e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58875e+04 -2.11431e+03 -2.59088e+05 6.00245e+02 -1.43896e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56860e+04 -8.82100e+04 2.56011e+04 2.98063e+02 2.66339e+02 Constr. rmsd 2.92617e-06 DD step 2999999 vol min/aver 0.337 load imb.: force 10.5% pme mesh/force 1.087 Step Time 3000000 6000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54148e+03 2.47383e+04 1.79495e+04 1.69062e+02 3.43221e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58835e+04 -1.88004e+03 -2.59466e+05 5.98922e+02 -1.44033e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53883e+04 -8.86446e+04 2.55956e+04 2.96470e+02 -1.58434e+02 Constr. rmsd 2.97058e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3000999 vol min/aver 0.323! load imb.: force 11.1% pme mesh/force 1.121 Step Time 3001000 6002.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46492e+03 2.39383e+04 1.80824e+04 2.52393e+02 3.43861e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60369e+04 -2.44699e+03 -2.59557e+05 5.50857e+02 -1.45240e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53659e+04 -8.98740e+04 2.56152e+04 2.96350e+02 -2.14034e+02 Constr. rmsd 3.02503e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 3001999 vol min/aver 0.297! load imb.: force 10.0% pme mesh/force 1.134 Step Time 3002000 6004.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39053e+03 2.42454e+04 1.79514e+04 1.87113e+02 3.37612e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59888e+04 -1.85851e+03 -2.60205e+05 5.85656e+02 -1.45339e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54963e+04 -8.98422e+04 2.57349e+04 2.97048e+02 2.11931e+02 Constr. rmsd 2.96304e-06 DD step 3002999 vol min/aver 0.295 load imb.: force 9.8% pme mesh/force 1.112 Step Time 3003000 6006.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48596e+03 2.44747e+04 1.80770e+04 1.90040e+02 3.34288e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59134e+04 -2.48358e+03 -2.59040e+05 5.58897e+02 -1.44481e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48709e+04 -8.96101e+04 2.59013e+04 2.93701e+02 -7.04043e+00 Constr. rmsd 3.09819e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3003999 vol min/aver 0.292! load imb.: force 12.1% pme mesh/force 1.067 Step Time 3004000 6008.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54158e+03 2.42500e+04 1.80214e+04 1.75054e+02 3.52361e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61468e+04 -2.75102e+03 -2.58285e+05 5.77408e+02 -1.43800e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51384e+04 -8.86616e+04 2.59608e+04 2.95132e+02 2.18982e+02 Constr. rmsd 3.04346e-06 DD step 3004999 vol min/aver 0.309 load imb.: force 10.1% pme mesh/force 1.086 Step Time 3005000 6010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60127e+03 2.43551e+04 1.80605e+04 1.73429e+02 3.51080e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59799e+04 -2.68544e+03 -2.58515e+05 6.17222e+02 -1.43902e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54948e+04 -8.84075e+04 2.57816e+04 2.97040e+02 2.38112e+01 Constr. rmsd 2.86363e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3005999 vol min/aver 0.289! load imb.: force 10.8% pme mesh/force 1.116 Step Time 3006000 6012.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52567e+03 2.42454e+04 1.81308e+04 1.69927e+02 3.36255e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58755e+04 -2.92847e+03 -2.58509e+05 5.71959e+02 -1.44555e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58857e+04 -8.86698e+04 2.56426e+04 2.99132e+02 -3.78169e+01 Constr. rmsd 3.20422e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 3006999 vol min/aver 0.292! load imb.: force 7.9% pme mesh/force 1.099 Step Time 3007000 6014.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44377e+03 2.41722e+04 1.79765e+04 1.60601e+02 3.49774e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61361e+04 -2.61535e+03 -2.58577e+05 6.30918e+02 -1.44174e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56280e+04 -8.85462e+04 2.57607e+04 2.97753e+02 2.91260e+01 Constr. rmsd 3.11592e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 3007999 vol min/aver 0.288! load imb.: force 8.9% pme mesh/force 1.109 Step Time 3008000 6016.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39409e+03 2.41106e+04 1.82031e+04 1.95330e+02 3.49804e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59981e+04 -1.97920e+03 -2.59297e+05 6.04931e+02 -1.44272e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53802e+04 -8.88916e+04 2.58305e+04 2.96427e+02 3.75810e+02 Constr. rmsd 2.94460e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3008999 vol min/aver 0.310! load imb.: force 9.6% pme mesh/force 1.118 Step Time 3009000 6018.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42665e+03 2.40129e+04 1.78933e+04 1.80367e+02 3.59181e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63507e+04 -2.33458e+03 -2.59490e+05 6.00737e+02 -1.44768e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48023e+04 -8.99655e+04 2.58581e+04 2.93333e+02 -2.32872e+02 Constr. rmsd 2.89533e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3009999 vol min/aver 0.300! load imb.: force 7.8% pme mesh/force 1.113 Step Time 3010000 6020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49867e+03 2.39420e+04 1.79885e+04 1.96426e+02 3.40237e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59452e+04 -2.49789e+03 -2.59117e+05 6.22168e+02 -1.45019e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46499e+04 -9.03695e+04 2.57761e+04 2.92518e+02 -3.99276e+02 Constr. rmsd 2.93452e-06 DD step 3010999 vol min/aver 0.300 load imb.: force 10.1% pme mesh/force 1.124 Step Time 3011000 6022.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34751e+03 2.41884e+04 1.80952e+04 1.53302e+02 3.40852e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58747e+04 -2.48625e+03 -2.59184e+05 5.99491e+02 -1.45003e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53069e+04 -8.96962e+04 2.58747e+04 2.96035e+02 8.36492e+01 Constr. rmsd 3.05729e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3011999 vol min/aver 0.301! load imb.: force 9.4% pme mesh/force 1.126 Step Time 3012000 6024.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50938e+03 2.46376e+04 1.79189e+04 1.98022e+02 3.43398e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59111e+04 -1.67499e+03 -2.60189e+05 6.38357e+02 -1.44616e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45123e+04 -9.01042e+04 2.58635e+04 2.91781e+02 -2.98679e+01 Constr. rmsd 3.05889e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3012999 vol min/aver 0.314! load imb.: force 10.4% pme mesh/force 1.097 Step Time 3013000 6026.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40428e+03 2.41286e+04 1.82375e+04 2.13177e+02 3.57815e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58909e+04 -2.65485e+03 -2.58568e+05 5.98982e+02 -1.44171e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50110e+04 -8.91603e+04 2.60152e+04 2.94450e+02 3.86083e+02 Constr. rmsd 3.01931e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3013999 vol min/aver 0.305! load imb.: force 9.3% pme mesh/force 1.127 Step Time 3014000 6028.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46711e+03 2.42515e+04 1.80194e+04 1.53147e+02 3.42255e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59493e+04 -1.85004e+03 -2.59604e+05 5.98109e+02 -1.44593e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53934e+04 -8.91997e+04 2.61474e+04 2.96498e+02 5.36885e+02 Constr. rmsd 2.99870e-06 DD step 3014999 vol min/aver 0.300 load imb.: force 8.8% pme mesh/force 1.088 Step Time 3015000 6030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37513e+03 2.45936e+04 1.80113e+04 1.76870e+02 3.43256e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58279e+04 -2.23799e+03 -2.59415e+05 5.86622e+02 -1.44649e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48871e+04 -8.97614e+04 2.62826e+04 2.93787e+02 5.63229e+02 Constr. rmsd 2.80552e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3015999 vol min/aver 0.292! load imb.: force 11.9% pme mesh/force 1.100 Step Time 3016000 6032.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69218e+03 2.42575e+04 1.81008e+04 1.68068e+02 3.42105e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58671e+04 -2.39691e+03 -2.59191e+05 6.32382e+02 -1.44449e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51621e+04 -8.92866e+04 2.63343e+04 2.95259e+02 -3.97984e+01 Constr. rmsd 2.99984e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3016999 vol min/aver 0.300! load imb.: force 9.2% pme mesh/force 1.117 Step Time 3017000 6034.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43653e+03 2.40365e+04 1.80633e+04 1.69862e+02 3.41939e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59415e+04 -2.19614e+03 -2.59681e+05 6.34548e+02 -1.45175e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51898e+04 -8.99855e+04 2.63475e+04 2.95407e+02 1.48404e+02 Constr. rmsd 3.01600e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3017999 vol min/aver 0.306! load imb.: force 9.6% pme mesh/force 1.123 Step Time 3018000 6036.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35702e+03 2.40022e+04 1.81160e+04 2.18119e+02 3.38159e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61454e+04 -2.62552e+03 -2.58874e+05 6.29512e+02 -1.44650e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49766e+04 -8.96736e+04 2.63507e+04 2.94266e+02 -1.40336e+02 Constr. rmsd 2.98896e-06 DD step 3018999 vol min/aver 0.317 load imb.: force 10.2% pme mesh/force 1.132 Step Time 3019000 6038.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33224e+03 2.42422e+04 1.80063e+04 1.86220e+02 3.57629e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59040e+04 -2.51327e+03 -2.58564e+05 5.86956e+02 -1.44243e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54425e+04 -8.88005e+04 2.62903e+04 2.96760e+02 5.02848e+02 Constr. rmsd 2.98811e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3019999 vol min/aver 0.313! load imb.: force 11.3% pme mesh/force 1.127 Step Time 3020000 6040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52446e+03 2.45801e+04 1.79411e+04 2.03344e+02 3.44345e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58507e+04 -2.19565e+03 -2.59217e+05 6.30141e+02 -1.44240e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62145e+04 -8.80251e+04 2.63071e+04 3.00892e+02 5.42598e+01 Constr. rmsd 2.99190e-06 DD step 3020999 vol min/aver 0.303 load imb.: force 9.3% pme mesh/force 1.113 Step Time 3021000 6042.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56194e+03 2.39428e+04 1.80689e+04 1.95171e+02 3.44502e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60133e+04 -2.63611e+03 -2.59100e+05 6.34590e+02 -1.44874e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45384e+04 -9.03358e+04 2.62817e+04 2.91921e+02 -2.39968e+02 Constr. rmsd 3.09831e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3021999 vol min/aver 0.317! load imb.: force 13.3% pme mesh/force 1.106 Step Time 3022000 6044.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66689e+03 2.39465e+04 1.79817e+04 2.18794e+02 3.52896e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62964e+04 -2.30707e+03 -2.59190e+05 5.85417e+02 -1.44272e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49984e+04 -8.92739e+04 2.63451e+04 2.94383e+02 -7.01302e+00 Constr. rmsd 2.79223e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 3022999 vol min/aver 0.325! load imb.: force 11.3% pme mesh/force 1.141 Step Time 3023000 6046.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48272e+03 2.44006e+04 1.81243e+04 1.94986e+02 3.53902e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60940e+04 -2.91157e+03 -2.58780e+05 6.60022e+02 -1.44196e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56819e+04 -8.85137e+04 2.64516e+04 2.98042e+02 4.16708e+02 Constr. rmsd 3.17756e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 3023999 vol min/aver 0.315! load imb.: force 12.4% pme mesh/force 1.107 Step Time 3024000 6048.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29993e+03 2.41266e+04 1.81529e+04 2.01593e+02 3.46264e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59442e+04 -2.61953e+03 -2.59015e+05 6.26750e+02 -1.44819e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50116e+04 -8.98079e+04 2.64899e+04 2.94454e+02 -1.02552e+02 Constr. rmsd 2.89949e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3024999 vol min/aver 0.311! load imb.: force 13.3% pme mesh/force 1.115 Step Time 3025000 6050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43736e+03 2.42332e+04 1.81429e+04 1.64783e+02 3.43552e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58630e+04 -2.01829e+03 -2.59005e+05 6.38728e+02 -1.44107e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53246e+04 -8.87829e+04 2.65242e+04 2.96129e+02 9.96546e+01 Constr. rmsd 2.97056e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3025999 vol min/aver 0.308! load imb.: force 9.9% pme mesh/force 1.084 Step Time 3026000 6052.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21312e+03 2.40624e+04 1.80170e+04 1.95882e+02 3.53833e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61231e+04 -2.48466e+03 -2.59053e+05 5.83070e+02 -1.44805e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57442e+04 -8.90608e+04 2.65551e+04 2.98375e+02 3.03375e+02 Constr. rmsd 3.04934e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3026999 vol min/aver 0.315! load imb.: force 9.0% pme mesh/force 1.118 Step Time 3027000 6054.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59535e+03 2.39314e+04 1.82027e+04 2.20012e+02 3.57196e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59680e+04 -1.71239e+03 -2.60232e+05 5.95034e+02 -1.44860e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51928e+04 -8.96675e+04 2.67098e+04 2.95424e+02 1.44111e+02 Constr. rmsd 2.96405e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3027999 vol min/aver 0.319! load imb.: force 13.0% pme mesh/force 1.073 Step Time 3028000 6056.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45176e+03 2.44119e+04 1.80348e+04 1.71881e+02 3.35061e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60500e+04 -3.01856e+03 -2.58488e+05 5.62362e+02 -1.44473e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59556e+04 -8.85173e+04 2.67015e+04 2.99506e+02 -8.69257e+02 Constr. rmsd 3.04229e-06 DD step 3028999 vol min/aver 0.334 load imb.: force 8.3% pme mesh/force 1.117 Step Time 3029000 6058.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34917e+03 2.42492e+04 1.79738e+04 1.94262e+02 3.58256e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59209e+04 -2.24957e+03 -2.59221e+05 5.67946e+02 -1.44632e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58389e+04 -8.87934e+04 2.67144e+04 2.98882e+02 4.91346e+02 Constr. rmsd 3.00900e-06 DD step 3029999 vol min/aver 0.348 load imb.: force 13.7% pme mesh/force 1.161 Step Time 3030000 6060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46827e+03 2.43979e+04 1.79457e+04 1.86313e+02 3.41724e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60813e+04 -2.29573e+03 -2.59681e+05 5.94984e+02 -1.44885e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46248e+04 -9.02602e+04 2.66862e+04 2.92383e+02 -6.45468e+02 Constr. rmsd 2.91674e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3030999 vol min/aver 0.332! load imb.: force 11.3% pme mesh/force 1.108 Step Time 3031000 6062.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27337e+03 2.40352e+04 1.80821e+04 1.89588e+02 3.49251e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61923e+04 -2.69943e+03 -2.59225e+05 6.13258e+02 -1.45046e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46977e+04 -9.03480e+04 2.66050e+04 2.92774e+02 -2.32952e+02 Constr. rmsd 3.09358e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3031999 vol min/aver 0.317! load imb.: force 11.6% pme mesh/force 1.107 Step Time 3032000 6064.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50762e+03 2.39997e+04 1.82177e+04 1.94241e+02 3.46694e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61572e+04 -1.99147e+03 -2.59351e+05 6.47789e+02 -1.44151e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59027e+04 -8.82488e+04 2.66999e+04 2.99224e+02 4.95892e+02 Constr. rmsd 3.02840e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3032999 vol min/aver 0.326! load imb.: force 9.6% pme mesh/force 1.115 Step Time 3033000 6066.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47939e+03 2.44086e+04 1.78319e+04 1.93931e+02 3.45957e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57347e+04 -2.60896e+03 -2.58375e+05 5.84373e+02 -1.44292e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59227e+04 -8.83688e+04 2.66372e+04 2.99331e+02 2.44987e+02 Constr. rmsd 3.14750e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3033999 vol min/aver 0.329! load imb.: force 12.9% pme mesh/force 1.091 Step Time 3034000 6068.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51780e+03 2.45208e+04 1.80924e+04 1.92752e+02 3.48758e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59262e+04 -1.49025e+03 -2.59889e+05 6.10395e+02 -1.44032e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54535e+04 -8.85780e+04 2.67002e+04 2.96819e+02 -1.14782e+02 Constr. rmsd 2.93166e-06 DD step 3034999 vol min/aver 0.338 load imb.: force 8.9% pme mesh/force 1.081 Step Time 3035000 6070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58320e+03 2.42783e+04 1.80287e+04 1.63576e+02 3.39880e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58960e+04 -1.44195e+03 -2.59825e+05 6.18406e+02 -1.44300e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57670e+04 -8.85327e+04 2.67034e+04 2.98497e+02 5.38657e+02 Constr. rmsd 3.19128e-06 DD step 3035999 vol min/aver 0.335 load imb.: force 10.7% pme mesh/force 1.112 Step Time 3036000 6072.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50006e+03 2.44640e+04 1.79563e+04 1.68752e+02 3.33575e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57846e+04 -2.59557e+03 -2.58016e+05 5.96144e+02 -1.43806e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58696e+04 -8.79362e+04 2.67559e+04 2.99046e+02 -2.61112e+02 Constr. rmsd 3.04004e-06 DD step 3036999 vol min/aver 0.313 load imb.: force 11.6% pme mesh/force 1.082 Step Time 3037000 6074.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59097e+03 2.45265e+04 1.79309e+04 2.08757e+02 3.47739e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60882e+04 -2.12239e+03 -2.58747e+05 5.85366e+02 -1.43462e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53987e+04 -8.80629e+04 2.67412e+04 2.96526e+02 2.96078e+01 Constr. rmsd 3.18676e-06 DD step 3037999 vol min/aver 0.307 load imb.: force 14.5% pme mesh/force 1.068 Step Time 3038000 6076.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40716e+03 2.46598e+04 1.77938e+04 2.15910e+02 3.36458e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59349e+04 -1.79111e+03 -2.58933e+05 5.58151e+02 -1.43789e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58600e+04 -8.79294e+04 2.65787e+04 2.98995e+02 -1.84955e+02 Constr. rmsd 2.97006e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3038999 vol min/aver 0.306! load imb.: force 9.8% pme mesh/force 1.110 Step Time 3039000 6078.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44275e+03 2.42194e+04 1.81221e+04 1.76904e+02 3.43112e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60597e+04 -1.80427e+03 -2.59005e+05 5.77288e+02 -1.43780e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55308e+04 -8.82496e+04 2.68886e+04 2.97233e+02 4.22821e+01 Constr. rmsd 2.95546e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3039999 vol min/aver 0.311! load imb.: force 11.1% pme mesh/force 1.097 Step Time 3040000 6080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39343e+03 2.43082e+04 1.79802e+04 1.93962e+02 3.34868e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59857e+04 -1.93767e+03 -2.59648e+05 5.86502e+02 -1.44789e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58844e+04 -8.89043e+04 2.69895e+04 2.99125e+02 2.04841e+02 Constr. rmsd 3.04225e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3040999 vol min/aver 0.330! load imb.: force 9.9% pme mesh/force 1.105 Step Time 3041000 6082.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40699e+03 2.39457e+04 1.82397e+04 1.55158e+02 3.47546e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57276e+04 -2.10574e+03 -2.59154e+05 5.95382e+02 -1.44714e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45586e+04 -9.01555e+04 2.70869e+04 2.92029e+02 6.69576e+01 Constr. rmsd 2.94499e-06 DD step 3041999 vol min/aver 0.303 load imb.: force 10.1% pme mesh/force 1.119 Step Time 3042000 6084.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34313e+03 2.46647e+04 1.80730e+04 1.56375e+02 3.43114e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57861e+04 -2.30833e+03 -2.59607e+05 5.85447e+02 -1.44875e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52499e+04 -8.96251e+04 2.71310e+04 2.95729e+02 2.33643e+02 Constr. rmsd 2.97366e-06 DD step 3042999 vol min/aver 0.319 load imb.: force 12.2% pme mesh/force 1.125 Step Time 3043000 6086.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42595e+03 2.43035e+04 1.81574e+04 1.87251e+02 3.49968e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59492e+04 -2.94005e+03 -2.57750e+05 5.76597e+02 -1.43590e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52491e+04 -8.83412e+04 2.70032e+04 2.95725e+02 -4.03916e+02 Constr. rmsd 3.02292e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3043999 vol min/aver 0.319! load imb.: force 8.8% pme mesh/force 1.097 Step Time 3044000 6088.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47355e+03 2.41892e+04 1.80920e+04 2.29451e+02 3.49423e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59909e+04 -2.89034e+03 -2.58607e+05 6.02132e+02 -1.44426e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56768e+04 -8.87490e+04 2.70613e+04 2.98014e+02 -1.20596e+02 Constr. rmsd 2.90046e-06 DD step 3044999 vol min/aver 0.321 load imb.: force 12.7% pme mesh/force 1.120 Step Time 3045000 6090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46211e+03 2.43364e+04 1.80795e+04 1.82530e+02 3.42043e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58549e+04 -2.46201e+03 -2.58643e+05 5.97479e+02 -1.44172e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51784e+04 -8.89936e+04 2.70792e+04 2.95347e+02 9.76959e+01 Constr. rmsd 2.95415e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3045999 vol min/aver 0.324! load imb.: force 13.2% pme mesh/force 1.139 Step Time 3046000 6092.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48936e+03 2.43694e+04 1.80160e+04 1.88491e+02 3.43898e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59721e+04 -2.44730e+03 -2.58702e+05 5.85211e+02 -1.44090e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54916e+04 -8.85981e+04 2.70956e+04 2.97023e+02 7.85508e+01 Constr. rmsd 2.97082e-06 DD step 3046999 vol min/aver 0.321 load imb.: force 13.2% pme mesh/force 1.143 Step Time 3047000 6094.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50669e+03 2.40633e+04 1.80470e+04 1.68160e+02 3.47873e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59548e+04 -2.37529e+03 -2.58583e+05 5.62996e+02 -1.44176e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58540e+04 -8.83224e+04 2.71665e+04 2.98963e+02 -2.70789e+02 Constr. rmsd 2.99943e-06 DD step 3047999 vol min/aver 0.321 load imb.: force 13.8% pme mesh/force 1.106 Step Time 3048000 6096.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53156e+03 2.43993e+04 1.80654e+04 1.67078e+02 3.46425e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59687e+04 -2.77262e+03 -2.57906e+05 6.16161e+02 -1.43466e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58305e+04 -8.76360e+04 2.70779e+04 2.98837e+02 -6.06381e+02 Constr. rmsd 3.09649e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3048999 vol min/aver 0.317! load imb.: force 9.2% pme mesh/force 1.079 Step Time 3049000 6098.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43748e+03 2.44029e+04 1.80133e+04 1.90459e+02 3.45702e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58734e+04 -2.88880e+03 -2.57844e+05 6.37134e+02 -1.43721e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50062e+04 -8.87150e+04 2.73682e+04 2.94425e+02 1.09319e+02 Constr. rmsd 3.05941e-06 DD step 3049999 vol min/aver 0.330 load imb.: force 11.0% pme mesh/force 1.147 Step Time 3050000 6100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44564e+03 2.44491e+04 1.80490e+04 1.77803e+02 3.39649e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57412e+04 -2.09434e+03 -2.59131e+05 5.88298e+02 -1.44378e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49182e+04 -8.94598e+04 2.74777e+04 2.93954e+02 6.92348e+01 Constr. rmsd 2.99808e-06 DD step 3050999 vol min/aver 0.317 load imb.: force 11.9% pme mesh/force 1.124 Step Time 3051000 6102.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44076e+03 2.44617e+04 1.82214e+04 1.76625e+02 3.38535e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56957e+04 -2.19261e+03 -2.58678e+05 5.97020e+02 -1.43893e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44583e+04 -8.94342e+04 2.74476e+04 2.91492e+02 9.49085e+01 Constr. rmsd 3.01167e-06 DD step 3051999 vol min/aver 0.335 load imb.: force 9.7% pme mesh/force 1.152 Step Time 3052000 6104.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45627e+03 2.48702e+04 1.81106e+04 1.69383e+02 3.42775e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55875e+04 -2.55842e+03 -2.58496e+05 6.13008e+02 -1.43820e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58392e+04 -8.79808e+04 2.75170e+04 2.98883e+02 1.90497e+02 Constr. rmsd 2.95598e-06 DD step 3052999 vol min/aver 0.311 load imb.: force 11.7% pme mesh/force 1.094 Step Time 3053000 6106.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40258e+03 2.43143e+04 1.80079e+04 1.72310e+02 3.35920e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57235e+04 -2.96577e+03 -2.58149e+05 6.12278e+02 -1.44523e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54067e+04 -8.91165e+04 2.76036e+04 2.96568e+02 -4.52850e+01 Constr. rmsd 2.97581e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3053999 vol min/aver 0.319! load imb.: force 12.6% pme mesh/force 1.136 Step Time 3054000 6108.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49957e+03 2.43830e+04 1.81540e+04 2.05462e+02 3.39737e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61115e+04 -2.71502e+03 -2.58774e+05 6.62599e+02 -1.44076e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52000e+04 -8.88756e+04 2.76856e+04 2.95462e+02 -1.61520e+02 Constr. rmsd 3.13760e-06 DD step 3054999 vol min/aver 0.325 load imb.: force 11.9% pme mesh/force 1.138 Step Time 3055000 6110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30813e+03 2.46350e+04 1.80902e+04 1.89619e+02 3.32078e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57093e+04 -2.81872e+03 -2.58713e+05 6.19683e+02 -1.44659e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49653e+04 -8.96935e+04 2.75872e+04 2.94206e+02 -3.68695e+02 Constr. rmsd 3.02076e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3055999 vol min/aver 0.335! load imb.: force 14.1% pme mesh/force 1.098 Step Time 3056000 6112.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34932e+03 2.43272e+04 1.80395e+04 1.99182e+02 3.48093e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61402e+04 -2.18424e+03 -2.59606e+05 6.20018e+02 -1.44634e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46309e+04 -9.00027e+04 2.78574e+04 2.92416e+02 -7.37839e+01 Constr. rmsd 2.96653e-06 DD step 3056999 vol min/aver 0.337 load imb.: force 10.7% pme mesh/force 1.117 Step Time 3057000 6114.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36631e+03 2.44677e+04 1.80688e+04 1.75337e+02 3.47862e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58944e+04 -2.15789e+03 -2.59554e+05 6.19929e+02 -1.44641e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50426e+04 -8.95986e+04 2.77163e+04 2.94620e+02 1.15443e+02 Constr. rmsd 2.94739e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3057999 vol min/aver 0.320! load imb.: force 11.1% pme mesh/force 1.114 Step Time 3058000 6116.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50081e+03 2.43217e+04 1.80535e+04 1.66879e+02 3.35563e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61173e+04 -2.91888e+03 -2.58376e+05 6.04875e+02 -1.44174e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53590e+04 -8.88153e+04 2.76979e+04 2.96313e+02 -3.69090e+02 Constr. rmsd 3.09658e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3058999 vol min/aver 0.309! load imb.: force 11.4% pme mesh/force 1.065 Step Time 3059000 6118.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50702e+03 2.42206e+04 1.79680e+04 1.76852e+02 3.40231e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61144e+04 -3.12556e+03 -2.58523e+05 6.06011e+02 -1.44653e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55325e+04 -8.91209e+04 2.77318e+04 2.97242e+02 -4.20575e+02 Constr. rmsd 3.00760e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3059999 vol min/aver 0.305! load imb.: force 10.5% pme mesh/force 1.096 Step Time 3060000 6120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43419e+03 2.39451e+04 1.79785e+04 1.94016e+02 3.35840e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60426e+04 -1.92266e+03 -2.58776e+05 6.06602e+02 -1.44139e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52689e+04 -8.88704e+04 2.77489e+04 2.95831e+02 -1.59139e+02 Constr. rmsd 2.98813e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3060999 vol min/aver 0.307! load imb.: force 12.5% pme mesh/force 1.118 Step Time 3061000 6122.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61754e+03 2.41694e+04 1.79194e+04 2.06147e+02 3.35114e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61124e+04 -2.02865e+03 -2.59297e+05 6.29216e+02 -1.44321e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51151e+04 -8.92055e+04 2.79295e+04 2.95008e+02 -3.41745e+02 Constr. rmsd 2.98115e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3061999 vol min/aver 0.309! load imb.: force 10.9% pme mesh/force 1.124 Step Time 3062000 6124.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42949e+03 2.46538e+04 1.78511e+04 1.80288e+02 3.35746e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58236e+04 -1.97072e+03 -2.58424e+05 6.22624e+02 -1.43476e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57156e+04 -8.77607e+04 2.78752e+04 2.98222e+02 2.53236e+02 Constr. rmsd 3.12686e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3062999 vol min/aver 0.304! load imb.: force 10.3% pme mesh/force 1.140 Step Time 3063000 6126.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35908e+03 2.49333e+04 1.80319e+04 1.92655e+02 3.52135e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58020e+04 -2.28285e+03 -2.58536e+05 6.07352e+02 -1.43371e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54399e+04 -8.79310e+04 2.80754e+04 2.96746e+02 1.93064e+02 Constr. rmsd 2.85746e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3063999 vol min/aver 0.297! load imb.: force 10.2% pme mesh/force 1.128 Step Time 3064000 6128.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51963e+03 2.41699e+04 1.77950e+04 2.21562e+02 3.41321e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60759e+04 -2.65467e+03 -2.59040e+05 6.09129e+02 -1.44890e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52419e+04 -8.96483e+04 2.80238e+04 2.95686e+02 -3.19336e+00 Constr. rmsd 3.18449e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3064999 vol min/aver 0.299! load imb.: force 11.4% pme mesh/force 1.112 Step Time 3065000 6130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33755e+03 2.40690e+04 1.79849e+04 2.10139e+02 3.27175e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59273e+04 -1.81912e+03 -2.59765e+05 6.13750e+02 -1.45170e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43734e+04 -9.07965e+04 2.80433e+04 2.91038e+02 8.67330e+01 Constr. rmsd 3.12081e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3065999 vol min/aver 0.310! load imb.: force 8.2% pme mesh/force 1.124 Step Time 3066000 6132.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41331e+03 2.42056e+04 1.81565e+04 2.22169e+02 3.51691e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60269e+04 -2.02384e+03 -2.60083e+05 6.07688e+02 -1.44958e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49767e+04 -8.99814e+04 2.81393e+04 2.94267e+02 2.83122e+02 Constr. rmsd 2.94458e-06 DD step 3066999 vol min/aver 0.316 load imb.: force 10.3% pme mesh/force 1.107 Step Time 3067000 6134.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42242e+03 2.45884e+04 1.79276e+04 1.96743e+02 3.28685e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59699e+04 -2.73041e+03 -2.58569e+05 6.08999e+02 -1.44298e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49504e+04 -8.93477e+04 2.81866e+04 2.94126e+02 4.50969e+01 Constr. rmsd 2.94068e-06 DD step 3067999 vol min/aver 0.287 load imb.: force 8.8% pme mesh/force 1.116 Step Time 3068000 6136.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44459e+03 2.43671e+04 1.80527e+04 2.14444e+02 3.45001e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62144e+04 -2.71907e+03 -2.58923e+05 5.85638e+02 -1.44313e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49180e+04 -8.93953e+04 2.83285e+04 2.93953e+02 3.28149e+02 Constr. rmsd 2.94949e-06 DD step 3068999 vol min/aver 0.299 load imb.: force 11.6% pme mesh/force 1.125 Step Time 3069000 6138.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63794e+03 2.44143e+04 1.80057e+04 2.02865e+02 3.36335e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60638e+04 -2.65201e+03 -2.58763e+05 6.00954e+02 -1.44126e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50558e+04 -8.90703e+04 2.83930e+04 2.94690e+02 4.77427e+02 Constr. rmsd 2.92410e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3069999 vol min/aver 0.313! load imb.: force 8.3% pme mesh/force 1.110 Step Time 3070000 6140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50785e+03 2.40258e+04 1.79475e+04 1.94236e+02 3.40100e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59335e+04 -2.63946e+03 -2.58933e+05 5.79691e+02 -1.44983e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47763e+04 -9.02068e+04 2.83660e+04 2.93194e+02 1.07356e+02 Constr. rmsd 2.97247e-06 DD step 3070999 vol min/aver 0.314 load imb.: force 9.7% pme mesh/force 1.139 Step Time 3071000 6142.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61420e+03 2.37383e+04 1.79832e+04 2.05691e+02 3.35351e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59999e+04 -2.48303e+03 -2.59716e+05 6.05960e+02 -1.45699e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49810e+04 -9.07175e+04 2.85122e+04 2.94290e+02 -2.08265e+02 Constr. rmsd 2.85305e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3071999 vol min/aver 0.319! load imb.: force 10.2% pme mesh/force 1.122 Step Time 3072000 6144.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41719e+03 2.44899e+04 1.81151e+04 1.74261e+02 3.42381e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57795e+04 -1.87100e+03 -2.59628e+05 6.19926e+02 -1.44480e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49801e+04 -8.94998e+04 2.85489e+04 2.94285e+02 4.38905e+02 Constr. rmsd 3.05719e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3072999 vol min/aver 0.314! load imb.: force 8.9% pme mesh/force 1.095 Step Time 3073000 6146.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32654e+03 2.43505e+04 1.81241e+04 2.12548e+02 3.44077e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57715e+04 -2.34320e+03 -2.59492e+05 6.16646e+02 -1.44993e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51164e+04 -8.98762e+04 2.86393e+04 2.95014e+02 4.00142e+02 Constr. rmsd 2.81422e-06 DD step 3073999 vol min/aver 0.329 load imb.: force 15.7% pme mesh/force 1.096 Step Time 3074000 6148.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60456e+03 2.44239e+04 1.78556e+04 1.99335e+02 3.41166e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59234e+04 -2.47310e+03 -2.58706e+05 5.44248e+02 -1.44217e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61510e+04 -8.80655e+04 2.87161e+04 3.00553e+02 2.76012e+02 Constr. rmsd 3.04082e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3074999 vol min/aver 0.319! load imb.: force 9.7% pme mesh/force 1.117 Step Time 3075000 6150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38377e+03 2.45079e+04 1.79225e+04 1.97756e+02 3.48125e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59798e+04 -2.83580e+03 -2.59212e+05 5.40632e+02 -1.45034e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57501e+04 -8.92842e+04 2.85701e+04 2.98407e+02 2.67716e+02 Constr. rmsd 3.04216e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3075999 vol min/aver 0.316! load imb.: force 9.4% pme mesh/force 1.104 Step Time 3076000 6152.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40439e+03 2.44112e+04 1.81054e+04 2.14379e+02 3.33476e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56127e+04 -2.27146e+03 -2.58903e+05 6.31386e+02 -1.44460e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49551e+04 -8.95046e+04 2.84913e+04 2.94151e+02 -1.60765e+02 Constr. rmsd 2.97727e-06 DD step 3076999 vol min/aver 0.294 load imb.: force 10.0% pme mesh/force 1.140 Step Time 3077000 6154.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38234e+03 2.43142e+04 1.78707e+04 1.68255e+02 3.36984e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58065e+04 -3.12701e+03 -2.58394e+05 6.02216e+02 -1.45007e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50478e+04 -8.99587e+04 2.85531e+04 2.94648e+02 1.40509e+00 Constr. rmsd 3.02866e-06 Writing checkpoint, step 3077300 at Thu Mar 9 13:50:43 2023 DD step 3077999 vol min/aver 0.281 load imb.: force 9.4% pme mesh/force 1.135 Step Time 3078000 6156.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59422e+03 2.44013e+04 1.79459e+04 1.81520e+02 3.36843e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57845e+04 -2.64707e+03 -2.58742e+05 5.61102e+02 -1.44552e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49346e+04 -8.96174e+04 2.85298e+04 2.94041e+02 -3.32820e+02 Constr. rmsd 3.06073e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3078999 vol min/aver 0.294! load imb.: force 9.3% pme mesh/force 1.085 Step Time 3079000 6158.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49643e+03 2.43325e+04 1.80097e+04 2.05335e+02 3.28675e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59187e+04 -2.27136e+03 -2.59440e+05 6.08354e+02 -1.44853e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52452e+04 -8.96081e+04 2.85390e+04 2.95704e+02 -2.65913e+02 Constr. rmsd 2.87669e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3079999 vol min/aver 0.271! load imb.: force 13.9% pme mesh/force 1.108 Step Time 3080000 6160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55972e+03 2.45047e+04 1.79000e+04 1.70099e+02 3.34564e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59262e+04 -2.09749e+03 -2.59405e+05 6.15709e+02 -1.44481e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48147e+04 -8.96662e+04 2.84779e+04 2.93400e+02 -2.78421e+02 Constr. rmsd 2.93312e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 3080999 vol min/aver 0.274! load imb.: force 9.1% pme mesh/force 1.128 Step Time 3081000 6162.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39038e+03 2.42351e+04 1.79922e+04 1.89332e+02 3.39333e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60646e+04 -2.44583e+03 -2.59357e+05 5.68340e+02 -1.44970e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53696e+04 -8.96002e+04 2.86415e+04 2.96370e+02 4.12532e+02 Constr. rmsd 2.97675e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3081999 vol min/aver 0.284! load imb.: force 10.4% pme mesh/force 1.112 Step Time 3082000 6164.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52921e+03 2.47409e+04 1.79506e+04 2.15183e+02 3.34574e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56612e+04 -2.22744e+03 -2.59161e+05 5.76081e+02 -1.44370e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44647e+04 -8.99049e+04 2.86592e+04 2.91527e+02 -8.43384e+01 Constr. rmsd 2.94207e-06 DD step 3082999 vol min/aver 0.281 load imb.: force 11.0% pme mesh/force 1.068 Step Time 3083000 6166.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45338e+03 2.44708e+04 1.79453e+04 1.94026e+02 3.37864e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60648e+04 -1.86137e+03 -2.59574e+05 6.26969e+02 -1.44301e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56489e+04 -8.86524e+04 2.87319e+04 2.97865e+02 1.44566e+02 Constr. rmsd 2.99793e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3083999 vol min/aver 0.281! load imb.: force 11.2% pme mesh/force 1.104 Step Time 3084000 6168.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43568e+03 2.43761e+04 1.81566e+04 2.05528e+02 3.53850e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58629e+04 -1.77505e+03 -2.59475e+05 6.50363e+02 -1.44025e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59459e+04 -8.80788e+04 2.87660e+04 2.99455e+02 7.32428e+02 Constr. rmsd 2.98520e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3084999 vol min/aver 0.276! load imb.: force 9.5% pme mesh/force 1.113 Step Time 3085000 6170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34720e+03 2.43228e+04 1.79919e+04 1.89425e+02 3.46879e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57185e+04 -1.92005e+03 -2.59193e+05 6.18212e+02 -1.44456e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58754e+04 -8.85803e+04 2.88095e+04 2.99077e+02 1.58138e+02 Constr. rmsd 2.94248e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3085999 vol min/aver 0.290! load imb.: force 11.1% pme mesh/force 1.126 Step Time 3086000 6172.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39929e+03 2.45130e+04 1.79997e+04 1.86375e+02 3.41926e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57931e+04 -2.22250e+03 -2.58980e+05 6.24155e+02 -1.44267e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51218e+04 -8.91456e+04 2.88597e+04 2.95043e+02 -2.67537e+01 Constr. rmsd 2.99394e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3086999 vol min/aver 0.297! load imb.: force 10.8% pme mesh/force 1.109 Step Time 3087000 6174.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41666e+03 2.45006e+04 1.81073e+04 1.95440e+02 3.38762e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59012e+04 -1.85379e+03 -2.58980e+05 6.10639e+02 -1.43715e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47398e+04 -8.89748e+04 2.89203e+04 2.92999e+02 6.44554e+02 Constr. rmsd 2.89157e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3087999 vol min/aver 0.289! load imb.: force 12.1% pme mesh/force 1.070 Step Time 3088000 6176.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51012e+03 2.46486e+04 1.81286e+04 2.01460e+02 3.37840e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56175e+04 -1.86180e+03 -2.59166e+05 6.25103e+02 -1.43918e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52651e+04 -8.86532e+04 2.89442e+04 2.95810e+02 3.94692e+01 Constr. rmsd 3.08488e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3088999 vol min/aver 0.282! load imb.: force 9.6% pme mesh/force 1.111 Step Time 3089000 6178.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42478e+03 2.41942e+04 1.81575e+04 1.92091e+02 3.40269e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59705e+04 -2.43166e+03 -2.58737e+05 6.27636e+02 -1.44199e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54386e+04 -8.87601e+04 2.89312e+04 2.96739e+02 6.11955e+01 Constr. rmsd 2.89479e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3089999 vol min/aver 0.305! load imb.: force 9.3% pme mesh/force 1.133 Step Time 3090000 6180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54352e+03 2.43631e+04 1.81372e+04 1.59535e+02 3.52551e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60501e+04 -2.66576e+03 -2.58326e+05 6.27182e+02 -1.43585e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45783e+04 -8.90069e+04 2.87502e+04 2.92135e+02 5.40462e+01 Constr. rmsd 2.94236e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3090999 vol min/aver 0.330! load imb.: force 13.2% pme mesh/force 1.156 Step Time 3091000 6182.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55526e+03 2.45684e+04 1.79798e+04 2.05840e+02 3.37731e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62284e+04 -1.97784e+03 -2.59388e+05 5.77453e+02 -1.43874e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51873e+04 -8.86863e+04 2.87329e+04 2.95394e+02 -2.49103e+02 Constr. rmsd 2.96316e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3091999 vol min/aver 0.324! load imb.: force 9.4% pme mesh/force 1.104 Step Time 3092000 6184.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43942e+03 2.43519e+04 1.80823e+04 1.81609e+02 3.36780e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58642e+04 -2.18902e+03 -2.58976e+05 6.23870e+02 -1.44254e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50184e+04 -8.92353e+04 2.89055e+04 2.94490e+02 -2.70524e+02 Constr. rmsd 2.99530e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3092999 vol min/aver 0.335! load imb.: force 10.7% pme mesh/force 1.129 Step Time 3093000 6186.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30431e+03 2.42611e+04 1.79588e+04 1.81564e+02 3.36738e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61363e+04 -1.57607e+03 -2.59472e+05 5.85942e+02 -1.44253e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47150e+04 -8.95378e+04 2.88981e+04 2.92866e+02 -1.11521e+02 Constr. rmsd 3.03911e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3093999 vol min/aver 0.328! load imb.: force 9.1% pme mesh/force 1.084 Step Time 3094000 6188.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50567e+03 2.44383e+04 1.81145e+04 2.03283e+02 3.48067e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59601e+04 -2.06441e+03 -2.59276e+05 6.37239e+02 -1.44000e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47472e+04 -8.92530e+04 2.90690e+04 2.93039e+02 2.79000e+01 Constr. rmsd 2.94313e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3094999 vol min/aver 0.332! load imb.: force 9.9% pme mesh/force 1.165 Step Time 3095000 6190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54914e+03 2.44031e+04 1.81821e+04 1.65245e+02 3.49977e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60386e+04 -2.20290e+03 -2.59280e+05 6.13188e+02 -1.44032e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49543e+04 -8.90776e+04 2.90019e+04 2.94147e+02 1.89250e+02 Constr. rmsd 2.99241e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3095999 vol min/aver 0.336! load imb.: force 9.9% pme mesh/force 1.088 Step Time 3096000 6192.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58942e+03 2.45502e+04 1.80473e+04 1.84530e+02 3.41850e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58938e+04 -1.95053e+03 -2.59028e+05 6.38536e+02 -1.43656e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54936e+04 -8.81625e+04 2.89478e+04 2.97033e+02 -8.04064e+01 Constr. rmsd 2.90233e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3096999 vol min/aver 0.325! load imb.: force 9.5% pme mesh/force 1.156 Step Time 3097000 6194.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53853e+03 2.40971e+04 1.81085e+04 2.04909e+02 3.41305e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61463e+04 -1.84599e+03 -2.59700e+05 6.34996e+02 -1.44402e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52893e+04 -8.91128e+04 2.89528e+04 2.95940e+02 -1.37183e+02 Constr. rmsd 3.00924e-06 DD step 3097999 vol min/aver 0.298 load imb.: force 10.0% pme mesh/force 1.122 Step Time 3098000 6196.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61838e+03 2.43861e+04 1.81173e+04 1.88503e+02 3.46294e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60890e+04 -1.46480e+03 -2.59564e+05 6.20309e+02 -1.43546e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49970e+04 -8.85495e+04 2.90501e+04 2.94375e+02 2.47911e+02 Constr. rmsd 2.98665e-06 DD step 3098999 vol min/aver 0.304 load imb.: force 11.9% pme mesh/force 1.121 Step Time 3099000 6198.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54563e+03 2.41680e+04 1.81983e+04 2.10193e+02 3.40227e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62308e+04 -2.83922e+03 -2.58588e+05 6.20799e+02 -1.44052e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52450e+04 -8.88066e+04 2.91886e+04 2.95703e+02 -4.12818e+02 Constr. rmsd 2.92610e-06 DD step 3099999 vol min/aver 0.301 load imb.: force 11.4% pme mesh/force 1.123 Step Time 3100000 6200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51243e+03 2.41252e+04 1.80950e+04 2.16161e+02 3.36662e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61244e+04 -2.09890e+03 -2.59175e+05 6.36265e+02 -1.44197e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52388e+04 -8.89587e+04 2.91836e+04 2.95670e+02 -7.18632e+02 Constr. rmsd 3.11760e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3100999 vol min/aver 0.311! load imb.: force 12.9% pme mesh/force 1.103 Step Time 3101000 6202.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54421e+03 2.43778e+04 1.79381e+04 2.06374e+02 3.43476e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61919e+04 -2.27941e+03 -2.59232e+05 5.92717e+02 -1.44226e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51615e+04 -8.90642e+04 2.92947e+04 2.95256e+02 -4.65986e+02 Constr. rmsd 2.94652e-06 DD step 3101999 vol min/aver 0.314 load imb.: force 10.1% pme mesh/force 1.127 Step Time 3102000 6204.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50681e+03 2.45274e+04 1.79015e+04 1.88952e+02 3.41721e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61097e+04 -1.70329e+03 -2.59391e+05 6.20065e+02 -1.43823e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45574e+04 -8.92653e+04 2.91496e+04 2.92023e+02 -4.74960e+02 Constr. rmsd 2.91409e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3102999 vol min/aver 0.343! load imb.: force 10.7% pme mesh/force 1.084 Step Time 3103000 6206.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57668e+03 2.47775e+04 1.80676e+04 1.67139e+02 3.37483e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60231e+04 -2.54455e+03 -2.58470e+05 6.28365e+02 -1.43399e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55229e+04 -8.78761e+04 2.91657e+04 2.97191e+02 -3.53834e+02 Constr. rmsd 3.07356e-06 DD step 3103999 vol min/aver 0.334 load imb.: force 11.4% pme mesh/force 1.098 Step Time 3104000 6208.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52047e+03 2.46696e+04 1.81942e+04 1.98677e+02 3.43273e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59511e+04 -1.86736e+03 -2.58966e+05 6.13677e+02 -1.43253e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54101e+04 -8.78430e+04 2.93483e+04 2.96587e+02 1.40758e+02 Constr. rmsd 2.90482e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3104999 vol min/aver 0.315! load imb.: force 7.2% pme mesh/force 1.120 Step Time 3105000 6210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61573e+03 2.41043e+04 1.79610e+04 1.86572e+02 3.51737e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61829e+04 -2.54644e+03 -2.58225e+05 5.97508e+02 -1.43606e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56662e+04 -8.79398e+04 2.93191e+04 2.97957e+02 -3.07058e+02 Constr. rmsd 3.06993e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3105999 vol min/aver 0.325! load imb.: force 10.1% pme mesh/force 1.129 Step Time 3106000 6212.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58164e+03 2.43401e+04 1.80671e+04 1.85529e+02 3.46276e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64850e+04 -1.83530e+03 -2.59629e+05 6.02367e+02 -1.43739e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56924e+04 -8.80470e+04 2.93827e+04 2.98098e+02 4.31378e+02 Constr. rmsd 3.10095e-06 DD step 3106999 vol min/aver 0.326 load imb.: force 9.2% pme mesh/force 1.142 Step Time 3107000 6214.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55301e+03 2.42173e+04 1.82416e+04 1.51672e+02 3.38728e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63633e+04 -2.00839e+03 -2.59654e+05 6.35931e+02 -1.44112e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55917e+04 -8.85207e+04 2.95025e+04 2.97559e+02 -3.34146e+01 Constr. rmsd 2.96277e-06 DD step 3107999 vol min/aver 0.325 load imb.: force 12.0% pme mesh/force 1.142 Step Time 3108000 6216.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42136e+03 2.43983e+04 1.81128e+04 2.17957e+02 3.41474e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63063e+04 -2.23899e+03 -2.59275e+05 6.27933e+02 -1.44015e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47789e+04 -8.92357e+04 2.95781e+04 2.93208e+02 -5.73040e+02 Constr. rmsd 2.95620e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3108999 vol min/aver 0.337! load imb.: force 10.6% pme mesh/force 1.095 Step Time 3109000 6218.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61921e+03 2.43790e+04 1.81628e+04 1.65837e+02 3.35665e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63730e+04 -2.34230e+03 -2.59286e+05 6.23948e+02 -1.43948e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55683e+04 -8.83798e+04 2.97348e+04 2.97433e+02 -4.46140e+02 Constr. rmsd 3.00594e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3109999 vol min/aver 0.338! load imb.: force 9.1% pme mesh/force 1.090 Step Time 3110000 6220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45921e+03 2.44521e+04 1.80287e+04 1.71438e+02 3.56990e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62389e+04 -1.85110e+03 -2.59383e+05 6.01477e+02 -1.43712e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57161e+04 -8.79960e+04 2.97075e+04 2.98225e+02 2.52971e+02 Constr. rmsd 2.97192e-06 DD step 3110999 vol min/aver 0.296 load imb.: force 11.7% pme mesh/force 1.111 Step Time 3111000 6222.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47332e+03 2.45230e+04 1.79934e+04 2.04910e+02 3.33461e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61091e+04 -2.34383e+03 -2.58793e+05 5.98745e+02 -1.43899e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48231e+04 -8.90763e+04 2.96257e+04 2.93445e+02 7.38136e+01 Constr. rmsd 3.01973e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3111999 vol min/aver 0.291! load imb.: force 12.8% pme mesh/force 1.098 Step Time 3112000 6224.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54936e+03 2.46995e+04 1.79427e+04 1.65676e+02 3.46772e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63869e+04 -3.13103e+03 -2.57923e+05 6.23570e+02 -1.43219e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49028e+04 -8.83163e+04 2.98355e+04 2.93871e+02 -3.22141e+02 Constr. rmsd 3.00642e-06 DD step 3112999 vol min/aver 0.314 load imb.: force 10.8% pme mesh/force 1.117 Step Time 3113000 6226.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50008e+03 2.40588e+04 1.80549e+04 1.70815e+02 3.39967e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61772e+04 -2.65323e+03 -2.58904e+05 6.09885e+02 -1.44586e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59795e+04 -8.86067e+04 3.00098e+04 2.99635e+02 -1.85758e+02 Constr. rmsd 3.08060e-06 DD step 3113999 vol min/aver 0.288 load imb.: force 12.5% pme mesh/force 1.122 Step Time 3114000 6228.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58604e+03 2.46856e+04 1.77722e+04 1.75500e+02 3.45356e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62193e+04 -2.33924e+03 -2.58743e+05 5.89330e+02 -1.43600e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47251e+04 -8.88753e+04 3.00862e+04 2.92920e+02 1.45059e+02 Constr. rmsd 3.08714e-06 DD step 3114999 vol min/aver 0.312 load imb.: force 11.2% pme mesh/force 1.144 Step Time 3115000 6230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50434e+03 2.48215e+04 1.79234e+04 1.91255e+02 3.44623e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62159e+04 -2.21863e+03 -2.59660e+05 6.48183e+02 -1.44128e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54039e+04 -8.87240e+04 3.00079e+04 2.96553e+02 2.82250e+02 Constr. rmsd 3.13493e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3115999 vol min/aver 0.324! load imb.: force 14.5% pme mesh/force 1.131 Step Time 3116000 6232.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43005e+03 2.42975e+04 1.78924e+04 2.03012e+02 3.36859e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59188e+04 -2.67772e+03 -2.58901e+05 5.97918e+02 -1.44870e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61830e+04 -8.86870e+04 2.99616e+04 3.00724e+02 2.32248e+02 Constr. rmsd 2.98049e-06 DD step 3116999 vol min/aver 0.314 load imb.: force 10.4% pme mesh/force 1.074 Step Time 3117000 6234.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40014e+03 2.45290e+04 1.81017e+04 2.05125e+02 3.36975e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60723e+04 -2.92748e+03 -2.58404e+05 6.20486e+02 -1.44033e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55065e+04 -8.85265e+04 3.00795e+04 2.97102e+02 -1.78698e+02 Constr. rmsd 3.07273e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3117999 vol min/aver 0.302! load imb.: force 8.6% pme mesh/force 1.121 Step Time 3118000 6236.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38301e+03 2.41960e+04 1.81894e+04 1.70443e+02 3.55145e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61085e+04 -2.00075e+03 -2.59703e+05 6.33094e+02 -1.44471e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58653e+04 -8.86061e+04 3.01048e+04 2.99023e+02 4.17069e+02 Constr. rmsd 3.07536e-06 DD step 3118999 vol min/aver 0.335 load imb.: force 16.4% pme mesh/force 1.087 Step Time 3119000 6238.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27900e+03 2.41556e+04 1.80152e+04 1.68302e+02 3.53818e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61445e+04 -2.56121e+03 -2.59280e+05 5.92843e+02 -1.44947e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52525e+04 -8.96948e+04 3.01505e+04 2.95743e+02 2.77560e+02 Constr. rmsd 3.05323e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3119999 vol min/aver 0.328! load imb.: force 12.2% pme mesh/force 1.086 Step Time 3120000 6240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47098e+03 2.45228e+04 1.80931e+04 2.20268e+02 3.45842e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60867e+04 -2.38996e+03 -2.59310e+05 5.62854e+02 -1.44284e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50299e+04 -8.92545e+04 3.01984e+04 2.94552e+02 -1.74647e+02 Constr. rmsd 3.07995e-06 DD step 3120999 vol min/aver 0.317 load imb.: force 9.8% pme mesh/force 1.083 Step Time 3121000 6242.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43669e+03 2.43420e+04 1.79995e+04 1.75277e+02 3.45611e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59443e+04 -2.08206e+03 -2.59316e+05 5.87060e+02 -1.44457e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44740e+04 -8.99833e+04 3.02302e+04 2.91576e+02 3.17468e+02 Constr. rmsd 3.02476e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3121999 vol min/aver 0.308! load imb.: force 9.2% pme mesh/force 1.130 Step Time 3122000 6244.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53606e+03 2.46550e+04 1.78392e+04 1.58413e+02 3.44095e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58543e+04 -2.18190e+03 -2.58938e+05 6.06499e+02 -1.44030e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54149e+04 -8.86149e+04 3.02708e+04 2.96612e+02 -1.61170e+01 Constr. rmsd 3.09856e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3122999 vol min/aver 0.316! load imb.: force 8.7% pme mesh/force 1.129 Step Time 3123000 6246.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61354e+03 2.46750e+04 1.79507e+04 1.80995e+02 3.34289e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60279e+04 -2.63819e+03 -2.58779e+05 6.65027e+02 -1.43961e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59413e+04 -8.80201e+04 3.03073e+04 2.99430e+02 -8.28479e+01 Constr. rmsd 3.01070e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3123999 vol min/aver 0.310! load imb.: force 10.0% pme mesh/force 1.069 Step Time 3124000 6248.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52837e+03 2.47217e+04 1.80799e+04 1.84777e+02 3.47841e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60050e+04 -1.85300e+03 -2.59418e+05 6.08367e+02 -1.43665e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49008e+04 -8.87642e+04 3.03322e+04 2.93860e+02 3.10370e+02 Constr. rmsd 2.99875e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 3124999 vol min/aver 0.316! load imb.: force 9.3% pme mesh/force 1.102 Step Time 3125000 6250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49895e+03 2.41431e+04 1.80882e+04 2.03080e+02 3.47495e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59948e+04 -3.05870e+03 -2.58556e+05 6.14930e+02 -1.44597e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55062e+04 -8.90904e+04 3.02983e+04 2.97101e+02 -2.98332e+02 Constr. rmsd 2.93958e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3125999 vol min/aver 0.304! load imb.: force 9.1% pme mesh/force 1.118 Step Time 3126000 6252.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37370e+03 2.41057e+04 1.80581e+04 1.74047e+02 3.55085e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61270e+04 -2.21462e+03 -2.59592e+05 6.16243e+02 -1.44801e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45761e+04 -9.02245e+04 3.04592e+04 2.92123e+02 7.72540e+01 Constr. rmsd 2.82529e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3126999 vol min/aver 0.280! load imb.: force 8.9% pme mesh/force 1.080 Step Time 3127000 6254.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48689e+03 2.42973e+04 1.79926e+04 1.70527e+02 3.46023e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58662e+04 -2.16921e+03 -2.59122e+05 6.17226e+02 -1.44400e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59772e+04 -8.84231e+04 3.04659e+04 2.99622e+02 3.30381e+02 Constr. rmsd 3.09836e-06 DD step 3127999 vol min/aver 0.284 load imb.: force 10.1% pme mesh/force 1.132 Step Time 3128000 6256.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69166e+03 2.44264e+04 1.82310e+04 1.59767e+02 3.46449e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56920e+04 -2.23899e+03 -2.59222e+05 6.40747e+02 -1.44155e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56414e+04 -8.85140e+04 3.04894e+04 2.97825e+02 -9.93487e+01 Constr. rmsd 2.91432e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3128999 vol min/aver 0.313! load imb.: force 11.2% pme mesh/force 1.143 Step Time 3129000 6258.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71274e+03 2.47861e+04 1.82382e+04 1.97956e+02 3.34292e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58342e+04 -2.65736e+03 -2.58606e+05 6.60861e+02 -1.43490e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57756e+04 -8.77146e+04 3.05244e+04 2.98543e+02 -4.74501e+02 Constr. rmsd 2.94654e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3129999 vol min/aver 0.299! load imb.: force 12.2% pme mesh/force 1.116 Step Time 3130000 6260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61088e+03 2.48331e+04 1.81277e+04 2.21299e+02 3.40473e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58257e+04 -2.60707e+03 -2.57871e+05 6.36203e+02 -1.42818e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63908e+04 -8.64277e+04 3.03998e+04 3.01836e+02 -5.39234e+02 Constr. rmsd 3.03884e-06 DD step 3130999 vol min/aver 0.285 load imb.: force 11.0% pme mesh/force 1.110 Step Time 3131000 6262.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43108e+03 2.43633e+04 1.80311e+04 1.78922e+02 3.45889e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60275e+04 -2.15198e+03 -2.59036e+05 6.32098e+02 -1.44065e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59620e+04 -8.81030e+04 3.02024e+04 2.99541e+02 -1.61673e+01 Constr. rmsd 2.96489e-06 DD step 3131999 vol min/aver 0.300 load imb.: force 14.4% pme mesh/force 1.084 Step Time 3132000 6264.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52679e+03 2.43968e+04 1.78592e+04 1.96993e+02 3.40389e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58919e+04 -2.95370e+03 -2.57489e+05 6.42706e+02 -1.43524e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51932e+04 -8.83312e+04 3.03535e+04 2.95426e+02 -1.46468e+02 Constr. rmsd 3.05509e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3132999 vol min/aver 0.289! load imb.: force 9.9% pme mesh/force 1.107 Step Time 3133000 6266.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32047e+03 2.43497e+04 1.81264e+04 1.70556e+02 3.40931e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59992e+04 -1.80429e+03 -2.59439e+05 6.58453e+02 -1.44209e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53365e+04 -8.88725e+04 3.05025e+04 2.96193e+02 8.34502e+01 Constr. rmsd 2.99069e-06 DD step 3133999 vol min/aver 0.271 load imb.: force 12.0% pme mesh/force 1.114 Step Time 3134000 6268.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45240e+03 2.44355e+04 1.81084e+04 1.84867e+02 3.43841e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59430e+04 -2.17447e+03 -2.59084e+05 6.60078e+02 -1.44036e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55684e+04 -8.84675e+04 3.04332e+04 2.97434e+02 1.22544e+02 Constr. rmsd 3.06281e-06 DD step 3134999 vol min/aver 0.291 load imb.: force 10.5% pme mesh/force 1.102 Step Time 3135000 6270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59735e+03 2.43428e+04 1.81388e+04 2.31045e+02 3.48946e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58776e+04 -1.99670e+03 -2.58843e+05 6.07826e+02 -1.43554e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53100e+04 -8.82445e+04 3.05028e+04 2.96051e+02 8.60449e+01 Constr. rmsd 3.04497e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3135999 vol min/aver 0.288! load imb.: force 13.5% pme mesh/force 1.139 Step Time 3136000 6272.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41443e+03 2.41821e+04 1.81040e+04 1.53777e+02 3.49524e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60895e+04 -2.66797e+03 -2.58893e+05 6.23668e+02 -1.44499e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54148e+04 -8.90839e+04 3.06352e+04 2.96612e+02 4.95718e+01 Constr. rmsd 2.97711e-06 DD step 3136999 vol min/aver 0.300 load imb.: force 12.6% pme mesh/force 1.148 Step Time 3137000 6274.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42699e+03 2.43490e+04 1.81349e+04 1.97293e+02 3.46199e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60439e+04 -2.66119e+03 -2.58809e+05 6.05237e+02 -1.44251e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59259e+04 -8.83248e+04 3.06679e+04 2.99348e+02 6.61936e+00 Constr. rmsd 3.12459e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3137999 vol min/aver 0.304! load imb.: force 10.8% pme mesh/force 1.104 Step Time 3138000 6276.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58492e+03 2.44507e+04 1.81927e+04 1.87112e+02 3.56154e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59819e+04 -1.96885e+03 -2.58339e+05 6.02971e+02 -1.42746e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57475e+04 -8.69988e+04 3.07404e+04 2.98393e+02 1.28775e+03 Constr. rmsd 2.98205e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3138999 vol min/aver 0.284! load imb.: force 11.2% pme mesh/force 1.080 Step Time 3139000 6278.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52757e+03 2.44243e+04 1.80502e+04 1.91092e+02 3.54885e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60770e+04 -2.19863e+03 -2.58444e+05 6.22127e+02 -1.43201e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53233e+04 -8.78782e+04 3.08274e+04 2.96122e+02 3.95364e+02 Constr. rmsd 2.99893e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3139999 vol min/aver 0.277! load imb.: force 8.3% pme mesh/force 1.089 Step Time 3140000 6280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38346e+03 2.46283e+04 1.81310e+04 1.44219e+02 3.54380e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60769e+04 -1.84512e+03 -2.59323e+05 6.21304e+02 -1.43639e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54792e+04 -8.81596e+04 3.07720e+04 2.96957e+02 8.31035e+02 Constr. rmsd 2.80725e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3140999 vol min/aver 0.286! load imb.: force 8.9% pme mesh/force 1.128 Step Time 3141000 6282.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51635e+03 2.42675e+04 1.80458e+04 1.90576e+02 3.38747e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60412e+04 -1.27007e+03 -2.59978e+05 5.75538e+02 -1.44224e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50081e+04 -8.92154e+04 3.08581e+04 2.94435e+02 1.95345e+02 Constr. rmsd 2.96136e-06 DD step 3141999 vol min/aver 0.277 load imb.: force 11.1% pme mesh/force 1.108 Step Time 3142000 6284.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49279e+03 2.42676e+04 1.81172e+04 1.75432e+02 3.48854e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58773e+04 -2.09120e+03 -2.59161e+05 6.23263e+02 -1.44210e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52440e+04 -8.89658e+04 3.09596e+04 2.95698e+02 2.28528e+01 Constr. rmsd 2.97251e-06 DD step 3142999 vol min/aver 0.272 load imb.: force 10.6% pme mesh/force 1.122 Step Time 3143000 6286.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43762e+03 2.44850e+04 1.81842e+04 1.64400e+02 3.44248e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61295e+04 -2.71791e+03 -2.58610e+05 6.33887e+02 -1.43851e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54624e+04 -8.83888e+04 3.08096e+04 2.96867e+02 -2.52125e+02 Constr. rmsd 2.92909e-06 DD step 3143999 vol min/aver 0.290 load imb.: force 10.5% pme mesh/force 1.140 Step Time 3144000 6288.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54559e+03 2.39984e+04 1.81160e+04 1.80302e+02 3.60390e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60453e+04 -2.74357e+03 -2.58021e+05 5.89254e+02 -1.43685e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55781e+04 -8.81072e+04 3.07665e+04 2.97486e+02 -2.12939e+02 Constr. rmsd 3.04856e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3144999 vol min/aver 0.283! load imb.: force 11.7% pme mesh/force 1.120 Step Time 3145000 6290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49435e+03 2.45109e+04 1.82359e+04 1.69608e+02 3.53451e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59913e+04 -2.36970e+03 -2.58387e+05 6.25489e+02 -1.43195e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56223e+04 -8.75725e+04 3.07806e+04 2.97722e+02 5.41861e+02 Constr. rmsd 2.98856e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3145999 vol min/aver 0.279! load imb.: force 9.7% pme mesh/force 1.137 Step Time 3146000 6292.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49902e+03 2.45667e+04 1.79691e+04 1.90812e+02 3.39525e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57153e+04 -2.18313e+03 -2.58494e+05 6.33599e+02 -1.43707e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62382e+04 -8.74689e+04 3.08646e+04 3.01019e+02 2.61584e+02 Constr. rmsd 3.09142e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3146999 vol min/aver 0.297! load imb.: force 9.7% pme mesh/force 1.106 Step Time 3147000 6294.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55932e+03 2.40290e+04 1.80443e+04 1.75118e+02 3.45075e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61016e+04 -1.92195e+03 -2.59680e+05 6.18754e+02 -1.44624e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43988e+04 -9.02249e+04 3.10307e+04 2.91173e+02 -1.70027e+02 Constr. rmsd 2.89923e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3147999 vol min/aver 0.301! load imb.: force 8.4% pme mesh/force 1.123 Step Time 3148000 6296.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55189e+03 2.45892e+04 1.81856e+04 1.86761e+02 3.35280e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58349e+04 -2.67526e+03 -2.58519e+05 6.89768e+02 -1.43804e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56210e+04 -8.81827e+04 3.11482e+04 2.97716e+02 4.32934e+01 Constr. rmsd 3.01804e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3148999 vol min/aver 0.290! load imb.: force 9.1% pme mesh/force 1.125 Step Time 3149000 6298.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48721e+03 2.43090e+04 1.80128e+04 1.71462e+02 3.41463e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60446e+04 -2.23138e+03 -2.59608e+05 6.32428e+02 -1.44767e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54400e+04 -8.93268e+04 3.10989e+04 2.96747e+02 -4.21863e+02 Constr. rmsd 2.96201e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3149999 vol min/aver 0.317! load imb.: force 10.8% pme mesh/force 1.168 Step Time 3150000 6300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46298e+03 2.42749e+04 1.79671e+04 2.33834e+02 3.43788e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61827e+04 -1.64243e+03 -2.60011e+05 6.06430e+02 -1.44487e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49017e+04 -8.95855e+04 3.11060e+04 2.93866e+02 8.40300e+02 Constr. rmsd 2.98192e-06 DD step 3150999 vol min/aver 0.294 load imb.: force 7.3% pme mesh/force 1.160 Step Time 3151000 6302.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56681e+03 2.41541e+04 1.79422e+04 1.95540e+02 3.50368e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60561e+04 -1.93082e+03 -2.59047e+05 5.97442e+02 -1.43962e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60398e+04 -8.79219e+04 3.09132e+04 2.99957e+02 2.31937e+02 Constr. rmsd 2.91431e-06 DD step 3151999 vol min/aver 0.315 load imb.: force 12.2% pme mesh/force 1.160 Step Time 3152000 6304.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47777e+03 2.44324e+04 1.81705e+04 1.92216e+02 3.54898e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60903e+04 -1.76118e+03 -2.59010e+05 6.31332e+02 -1.43228e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58615e+04 -8.73663e+04 3.10272e+04 2.99003e+02 -8.41173e+01 Constr. rmsd 3.03644e-06 DD step 3152999 vol min/aver 0.325 load imb.: force 11.0% pme mesh/force 1.186 Step Time 3153000 6306.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51461e+03 2.43678e+04 1.81023e+04 1.97756e+02 3.48113e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59277e+04 -1.87254e+03 -2.59243e+05 6.20371e+02 -1.43904e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49820e+04 -8.89224e+04 3.10541e+04 2.94295e+02 -9.14675e+01 Constr. rmsd 2.90085e-06 DD step 3153999 vol min/aver 0.315 load imb.: force 9.6% pme mesh/force 1.118 Step Time 3154000 6308.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65517e+03 2.41992e+04 1.79062e+04 2.04192e+02 3.33865e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61281e+04 -1.84439e+03 -2.59574e+05 6.13672e+02 -1.44373e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51806e+04 -8.91927e+04 3.11114e+04 2.95358e+02 -2.98399e+02 Constr. rmsd 2.97259e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3154999 vol min/aver 0.316! load imb.: force 10.9% pme mesh/force 1.115 Step Time 3155000 6310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43098e+03 2.42059e+04 1.80105e+04 1.90048e+02 3.43368e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61282e+04 -2.63861e+03 -2.58853e+05 6.28856e+02 -1.44463e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61312e+04 -8.83321e+04 3.11894e+04 3.00447e+02 -5.85160e+02 Constr. rmsd 3.18924e-06 DD step 3155999 vol min/aver 0.305 load imb.: force 13.4% pme mesh/force 1.112 Step Time 3156000 6312.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50827e+03 2.47850e+04 1.79541e+04 1.66750e+02 3.42128e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60463e+04 -2.70264e+03 -2.57966e+05 5.94575e+02 -1.43192e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52139e+04 -8.79785e+04 3.12947e+04 2.95537e+02 -5.77589e+01 Constr. rmsd 2.90673e-06 DD step 3156999 vol min/aver 0.314 load imb.: force 10.8% pme mesh/force 1.122 Step Time 3157000 6314.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49092e+03 2.46848e+04 1.82311e+04 2.04194e+02 3.33389e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59054e+04 -2.33903e+03 -2.58453e+05 6.50776e+02 -1.43291e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53820e+04 -8.79086e+04 3.12953e+04 2.96436e+02 -1.98665e+02 Constr. rmsd 2.97175e-06 DD step 3157999 vol min/aver 0.293 load imb.: force 11.4% pme mesh/force 1.113 Step Time 3158000 6316.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44037e+03 2.47718e+04 1.80798e+04 2.19649e+02 3.35286e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59290e+04 -2.17239e+03 -2.58743e+05 6.39553e+02 -1.43483e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48931e+04 -8.85894e+04 3.14659e+04 2.93820e+02 -1.94529e+02 Constr. rmsd 2.95398e-06 DD step 3158999 vol min/aver 0.316 load imb.: force 9.8% pme mesh/force 1.111 Step Time 3159000 6318.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62505e+03 2.44406e+04 1.81314e+04 2.01683e+02 3.48485e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61512e+04 -1.84115e+03 -2.59610e+05 6.11369e+02 -1.43805e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54808e+04 -8.83238e+04 3.14876e+04 2.96965e+02 -3.75282e+00 Constr. rmsd 3.02807e-06 DD step 3159999 vol min/aver 0.317 load imb.: force 10.7% pme mesh/force 1.095 Step Time 3160000 6320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42717e+03 2.44891e+04 1.79339e+04 1.69543e+02 3.35709e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58683e+04 -1.81518e+03 -2.58737e+05 6.14861e+02 -1.43692e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61976e+04 -8.74948e+04 3.15514e+04 3.00802e+02 3.88457e+01 Constr. rmsd 3.07828e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3160999 vol min/aver 0.298! load imb.: force 9.3% pme mesh/force 1.155 Step Time 3161000 6322.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63572e+03 2.40910e+04 1.81465e+04 1.62362e+02 3.33559e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61428e+04 -2.33120e+03 -2.59107e+05 6.43238e+02 -1.44281e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58429e+04 -8.84378e+04 3.15363e+04 2.98903e+02 -2.76004e+02 Constr. rmsd 2.92637e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3161999 vol min/aver 0.334! load imb.: force 10.4% pme mesh/force 1.134 Step Time 3162000 6324.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52564e+03 2.45134e+04 1.79436e+04 1.89474e+02 3.42844e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59407e+04 -1.51029e+03 -2.59677e+05 6.20300e+02 -1.44026e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46383e+04 -8.93876e+04 3.15798e+04 2.92455e+02 -9.69743e+01 Constr. rmsd 2.91524e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3162999 vol min/aver 0.331! load imb.: force 10.4% pme mesh/force 1.158 Step Time 3163000 6326.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36125e+03 2.44137e+04 1.79461e+04 1.84592e+02 3.43824e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60196e+04 -2.36009e+03 -2.58852e+05 6.55960e+02 -1.44192e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54156e+04 -8.87766e+04 3.16489e+04 2.96616e+02 -2.94737e+02 Constr. rmsd 2.94585e-06 DD step 3163999 vol min/aver 0.321 load imb.: force 9.3% pme mesh/force 1.125 Step Time 3164000 6328.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64071e+03 2.45298e+04 1.78886e+04 2.44164e+02 3.41281e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61405e+04 -1.91485e+03 -2.58892e+05 6.67673e+02 -1.43283e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47096e+04 -8.85735e+04 3.15582e+04 2.92837e+02 6.74054e+00 Constr. rmsd 2.99557e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3164999 vol min/aver 0.308! load imb.: force 11.9% pme mesh/force 1.117 Step Time 3165000 6330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37221e+03 2.40653e+04 1.80258e+04 1.78748e+02 3.36607e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59015e+04 -2.02005e+03 -2.58778e+05 6.36912e+02 -1.44252e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53216e+04 -8.89302e+04 3.15496e+04 2.96113e+02 2.79138e+02 Constr. rmsd 2.95790e-06 DD step 3165999 vol min/aver 0.310 load imb.: force 10.8% pme mesh/force 1.116 Step Time 3166000 6332.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46017e+03 2.44130e+04 1.78951e+04 1.95075e+02 3.42981e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60302e+04 -1.73031e+03 -2.59131e+05 5.92627e+02 -1.43845e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51737e+04 -8.86716e+04 3.14914e+04 2.95322e+02 2.31283e+02 Constr. rmsd 3.02976e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 3166999 vol min/aver 0.304! load imb.: force 11.6% pme mesh/force 1.117 Step Time 3167000 6334.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38238e+03 2.41908e+04 1.78723e+04 1.72472e+02 3.47573e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60367e+04 -2.71891e+03 -2.58808e+05 6.44792e+02 -1.44752e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48804e+04 -8.98712e+04 3.17405e+04 2.93752e+02 -2.49151e+02 Constr. rmsd 3.00416e-06 DD step 3167999 vol min/aver 0.306 load imb.: force 12.7% pme mesh/force 1.116 Step Time 3168000 6336.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29234e+03 2.40516e+04 1.81076e+04 1.82889e+02 3.36041e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59984e+04 -1.44113e+03 -2.60263e+05 5.70598e+02 -1.45140e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63248e+04 -8.88150e+04 3.18190e+04 3.01483e+02 2.23571e+02 Constr. rmsd 3.06776e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3168999 vol min/aver 0.294! load imb.: force 12.3% pme mesh/force 1.133 Step Time 3169000 6338.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45281e+03 2.40892e+04 1.81328e+04 2.01567e+02 3.53579e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61448e+04 -2.54027e+03 -2.58378e+05 6.15408e+02 -1.43746e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53874e+04 -8.83588e+04 3.18631e+04 2.96465e+02 -9.62090e+01 Constr. rmsd 3.07038e-06 DD step 3169999 vol min/aver 0.301 load imb.: force 14.7% pme mesh/force 1.129 Step Time 3170000 6340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57949e+03 2.43140e+04 1.79112e+04 1.60599e+02 3.47845e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59435e+04 -2.27597e+03 -2.58371e+05 5.66821e+02 -1.43693e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54424e+04 -8.82505e+04 3.17781e+04 2.96760e+02 -1.78868e+02 Constr. rmsd 2.92598e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3170999 vol min/aver 0.301! load imb.: force 10.6% pme mesh/force 1.131 Step Time 3171000 6342.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44474e+03 2.41392e+04 1.79741e+04 1.57311e+02 3.54215e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61229e+04 -1.80641e+03 -2.59682e+05 5.91878e+02 -1.44516e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57667e+04 -8.87490e+04 3.18195e+04 2.98495e+02 7.79076e+01 Constr. rmsd 2.98632e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 3171999 vol min/aver 0.301! load imb.: force 9.3% pme mesh/force 1.124 Step Time 3172000 6344.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51285e+03 2.45227e+04 1.78079e+04 1.94663e+02 3.42153e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60841e+04 -1.45052e+03 -2.59818e+05 5.92506e+02 -1.44132e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50805e+04 -8.90516e+04 3.19095e+04 2.94823e+02 1.42572e+02 Constr. rmsd 3.01321e-06 DD step 3172999 vol min/aver 0.300 load imb.: force 9.9% pme mesh/force 1.113 Step Time 3173000 6346.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44666e+03 2.41072e+04 1.79382e+04 1.87020e+02 3.36918e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58694e+04 -2.76846e+03 -2.58766e+05 5.99956e+02 -1.45017e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48132e+04 -9.02035e+04 3.19562e+04 2.93392e+02 -5.61996e+02 Constr. rmsd 2.88041e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3173999 vol min/aver 0.312! load imb.: force 10.5% pme mesh/force 1.174 Step Time 3174000 6348.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40227e+03 2.47488e+04 1.78333e+04 1.91526e+02 3.52086e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58816e+04 -2.69047e+03 -2.58285e+05 6.18273e+02 -1.43779e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.40351e+04 -8.97437e+04 3.20995e+04 2.89227e+02 3.26393e+02 Constr. rmsd 2.98689e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3174999 vol min/aver 0.293! load imb.: force 10.3% pme mesh/force 1.117 Step Time 3175000 6350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51765e+03 2.43156e+04 1.76979e+04 1.71368e+02 3.36082e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59560e+04 -2.28586e+03 -2.58984e+05 6.38237e+02 -1.44612e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49105e+04 -8.97019e+04 3.20734e+04 2.93913e+02 -1.48090e+02 Constr. rmsd 2.94763e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3175999 vol min/aver 0.295! load imb.: force 10.5% pme mesh/force 1.090 Step Time 3176000 6352.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58619e+03 2.43043e+04 1.79577e+04 1.75656e+02 3.44114e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55546e+04 -2.62503e+03 -2.58197e+05 6.28855e+02 -1.44173e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53574e+04 -8.88160e+04 3.20704e+04 2.96304e+02 -2.63458e+01 Constr. rmsd 2.99408e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3176999 vol min/aver 0.275! load imb.: force 10.8% pme mesh/force 1.184 Step Time 3177000 6354.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47095e+03 2.41929e+04 1.78634e+04 1.39479e+02 3.37684e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58613e+04 -2.33567e+03 -2.58564e+05 6.36786e+02 -1.44358e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53036e+04 -8.90540e+04 3.22209e+04 2.96017e+02 1.85732e+02 Constr. rmsd 3.11861e-06 DD step 3177999 vol min/aver 0.265 load imb.: force 11.6% pme mesh/force 1.084 Step Time 3178000 6356.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48203e+03 2.44941e+04 1.79778e+04 1.69012e+02 3.49395e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57666e+04 -2.14124e+03 -2.58326e+05 6.37020e+02 -1.43447e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49201e+04 -8.85268e+04 3.23928e+04 2.93964e+02 1.05819e+02 Constr. rmsd 3.00454e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3178999 vol min/aver 0.276! load imb.: force 11.7% pme mesh/force 1.098 Step Time 3179000 6358.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48997e+03 2.42015e+04 1.80030e+04 1.88506e+02 3.58256e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61230e+04 -2.77825e+03 -2.58296e+05 6.25980e+02 -1.43860e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53741e+04 -8.84856e+04 3.24670e+04 2.96394e+02 1.80783e+02 Constr. rmsd 2.99541e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3179999 vol min/aver 0.278! load imb.: force 12.3% pme mesh/force 1.120 Step Time 3180000 6360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47550e+03 2.44323e+04 1.81425e+04 1.87727e+02 3.39594e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60387e+04 -2.46672e+03 -2.58329e+05 5.94238e+02 -1.43529e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60390e+04 -8.74902e+04 3.23632e+04 2.99953e+02 -6.09523e+01 Constr. rmsd 3.08270e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 3180999 vol min/aver 0.293! load imb.: force 11.9% pme mesh/force 1.088 Step Time 3181000 6362.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52529e+03 2.46691e+04 1.79454e+04 1.88995e+02 3.31864e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56597e+04 -2.65770e+03 -2.58116e+05 6.28356e+02 -1.43839e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53365e+04 -8.85022e+04 3.25978e+04 2.96193e+02 -2.12209e+02 Constr. rmsd 2.89123e-06 DD step 3181999 vol min/aver 0.295 load imb.: force 10.9% pme mesh/force 1.110 Step Time 3182000 6364.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68854e+03 2.43693e+04 1.80426e+04 1.44802e+02 3.39666e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58633e+04 -2.28523e+03 -2.58994e+05 6.38816e+02 -1.44135e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51212e+04 -8.90143e+04 3.26313e+04 2.95040e+02 -4.55914e+02 Constr. rmsd 2.98386e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3182999 vol min/aver 0.312! load imb.: force 8.6% pme mesh/force 1.133 Step Time 3183000 6366.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57122e+03 2.43909e+04 1.79368e+04 1.58192e+02 3.43405e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58337e+04 -2.62619e+03 -2.58472e+05 6.07617e+02 -1.44165e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55981e+04 -8.85673e+04 3.26586e+04 2.97593e+02 2.69089e+02 Constr. rmsd 2.94615e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3183999 vol min/aver 0.314! load imb.: force 9.5% pme mesh/force 1.080 Step Time 3184000 6368.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45702e+03 2.38981e+04 1.79791e+04 1.69812e+02 3.47708e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59539e+04 -1.96408e+03 -2.59248e+05 5.99249e+02 -1.44678e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51897e+04 -8.94881e+04 3.26583e+04 2.95407e+02 1.16724e+02 Constr. rmsd 2.93523e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3184999 vol min/aver 0.320! load imb.: force 10.8% pme mesh/force 1.116 Step Time 3185000 6370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45847e+03 2.42646e+04 1.79492e+04 1.86966e+02 3.46084e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57218e+04 -1.53629e+03 -2.59288e+05 5.96252e+02 -1.44186e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51595e+04 -8.90267e+04 3.26419e+04 2.95245e+02 3.48827e+02 Constr. rmsd 2.94053e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3185999 vol min/aver 0.299! load imb.: force 10.0% pme mesh/force 1.090 Step Time 3186000 6372.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65685e+03 2.41919e+04 1.78555e+04 1.75306e+02 3.50224e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60362e+04 -2.47906e+03 -2.59212e+05 6.45728e+02 -1.44627e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58414e+04 -8.87853e+04 3.26865e+04 2.98896e+02 2.44321e+02 Constr. rmsd 2.98084e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3186999 vol min/aver 0.293! load imb.: force 8.9% pme mesh/force 1.094 Step Time 3187000 6374.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68925e+03 2.40779e+04 1.78464e+04 2.11883e+02 3.37384e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59043e+04 -2.68370e+03 -2.58529e+05 6.16908e+02 -1.44492e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53171e+04 -8.91750e+04 3.26205e+04 2.96089e+02 -2.40954e+02 Constr. rmsd 2.99730e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3187999 vol min/aver 0.281! load imb.: force 9.5% pme mesh/force 1.163 Step Time 3188000 6376.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41793e+03 2.39290e+04 1.80264e+04 1.98943e+02 3.46648e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59008e+04 -1.66108e+03 -2.59477e+05 6.10609e+02 -1.44588e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41599e+04 -9.04276e+04 3.26156e+04 2.89895e+02 -1.61886e+02 Constr. rmsd 2.86969e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3188999 vol min/aver 0.277! load imb.: force 8.9% pme mesh/force 1.167 Step Time 3189000 6378.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50477e+03 2.44983e+04 1.78898e+04 1.95684e+02 3.43764e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59359e+04 -2.41469e+03 -2.59363e+05 6.40629e+02 -1.44675e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47943e+04 -8.98810e+04 3.27976e+04 2.93291e+02 1.42527e+02 Constr. rmsd 2.95900e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3189999 vol min/aver 0.270! load imb.: force 10.4% pme mesh/force 1.092 Step Time 3190000 6380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51110e+03 2.42673e+04 1.77959e+04 2.21434e+02 3.43287e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57416e+04 -1.52205e+03 -2.60022e+05 6.43546e+02 -1.44931e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54301e+04 -8.95004e+04 3.27670e+04 2.96694e+02 2.55477e+02 Constr. rmsd 3.03718e-06 DD step 3190999 vol min/aver 0.273 load imb.: force 9.6% pme mesh/force 1.101 Step Time 3191000 6382.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47875e+03 2.45947e+04 1.79224e+04 1.81569e+02 3.43929e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58724e+04 -3.10895e+03 -2.58170e+05 6.12484e+02 -1.44178e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52178e+04 -8.89600e+04 3.27638e+04 2.95557e+02 -4.69855e+02 Constr. rmsd 3.05203e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3191999 vol min/aver 0.270! load imb.: force 9.0% pme mesh/force 1.108 Step Time 3192000 6384.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56681e+03 2.44245e+04 1.78499e+04 1.82431e+02 3.57421e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59702e+04 -2.33775e+03 -2.59143e+05 6.18864e+02 -1.44294e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57008e+04 -8.85935e+04 3.28808e+04 2.98143e+02 5.10856e+02 Constr. rmsd 3.02840e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3192999 vol min/aver 0.277! load imb.: force 10.8% pme mesh/force 1.092 Step Time 3193000 6386.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46073e+03 2.47723e+04 1.80684e+04 2.02086e+02 3.54089e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59895e+04 -2.23002e+03 -2.58899e+05 6.14939e+02 -1.43480e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62960e+04 -8.71844e+04 3.28125e+04 3.01328e+02 3.10461e+02 Constr. rmsd 3.05082e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3193999 vol min/aver 0.261! load imb.: force 12.9% pme mesh/force 1.109 Step Time 3194000 6388.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56044e+03 2.44394e+04 1.80952e+04 1.47733e+02 3.49555e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58605e+04 -2.05500e+03 -2.59088e+05 5.82842e+02 -1.43961e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64220e+04 -8.75395e+04 3.28171e+04 3.02003e+02 -4.18847e+02 Constr. rmsd 3.00934e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3194999 vol min/aver 0.234! load imb.: force 8.9% pme mesh/force 1.123 Step Time 3195000 6390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27519e+03 2.40360e+04 1.82934e+04 1.81409e+02 3.43621e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58546e+04 -2.45174e+03 -2.58731e+05 5.78562e+02 -1.44527e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53486e+04 -8.91785e+04 3.27986e+04 2.96258e+02 5.52762e+01 Constr. rmsd 3.05634e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3195999 vol min/aver 0.232! load imb.: force 10.8% pme mesh/force 1.088 Step Time 3196000 6392.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64684e+03 2.42134e+04 1.82389e+04 1.72845e+02 3.49203e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60339e+04 -2.19042e+03 -2.58847e+05 5.93677e+02 -1.43646e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49735e+04 -8.86722e+04 3.28818e+04 2.94250e+02 -2.48286e+02 Constr. rmsd 2.87792e-06 DD step 3196999 vol min/aver 0.241 load imb.: force 8.1% pme mesh/force 1.129 Step Time 3197000 6394.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71469e+03 2.48823e+04 1.82045e+04 1.96121e+02 3.42354e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56444e+04 -2.33392e+03 -2.58257e+05 5.88795e+02 -1.42937e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51642e+04 -8.77725e+04 3.29034e+04 2.95270e+02 -1.27814e+02 Constr. rmsd 2.83660e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3197999 vol min/aver 0.248! load imb.: force 9.8% pme mesh/force 1.102 Step Time 3198000 6396.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63923e+03 2.43820e+04 1.81965e+04 1.74981e+02 3.54323e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59106e+04 -2.20748e+03 -2.58857e+05 5.78561e+02 -1.43640e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56646e+04 -8.79751e+04 3.28699e+04 2.97949e+02 -9.22013e+01 Constr. rmsd 3.22737e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3198999 vol min/aver 0.231! load imb.: force 12.2% pme mesh/force 1.117 Step Time 3199000 6398.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52383e+03 2.40670e+04 1.82156e+04 1.79187e+02 3.51080e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59293e+04 -2.36802e+03 -2.58915e+05 6.46009e+02 -1.44211e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62468e+04 -8.79643e+04 3.30184e+04 3.01065e+02 -4.07634e+01 Constr. rmsd 3.17614e-06 DD step 3199999 vol min/aver 0.243 load imb.: force 10.9% pme mesh/force 1.114 Step Time 3200000 6400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52951e+03 2.45061e+04 1.82416e+04 1.94912e+02 3.39269e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58881e+04 -2.64356e+03 -2.58378e+05 6.19755e+02 -1.43649e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60711e+04 -8.75774e+04 3.30737e+04 3.00125e+02 -4.89656e+02 Constr. rmsd 3.00620e-06 DD step 3200999 vol min/aver 0.282 load imb.: force 9.9% pme mesh/force 1.105 Step Time 3201000 6402.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47755e+03 2.44101e+04 1.81682e+04 1.89689e+02 3.50675e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60562e+04 -2.45143e+03 -2.58263e+05 6.14351e+02 -1.43292e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52315e+04 -8.80603e+04 3.30392e+04 2.95631e+02 -9.92366e+01 Constr. rmsd 3.09294e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3201999 vol min/aver 0.319! load imb.: force 11.6% pme mesh/force 1.105 Step Time 3202000 6404.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42872e+03 2.44541e+04 1.82063e+04 1.80644e+02 3.46237e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58754e+04 -2.16520e+03 -2.58502e+05 6.05723e+02 -1.43454e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58068e+04 -8.76470e+04 3.34007e+04 2.98710e+02 2.20125e+02 Constr. rmsd 3.00060e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3202999 vol min/aver 0.312! load imb.: force 9.7% pme mesh/force 1.132 Step Time 3203000 6406.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45436e+03 2.41274e+04 1.80853e+04 1.76433e+02 3.49914e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57867e+04 -2.13482e+03 -2.59276e+05 6.22851e+02 -1.44659e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45502e+04 -9.01088e+04 3.32828e+04 2.91984e+02 3.66693e+02 Constr. rmsd 2.86296e-06 DD step 3203999 vol min/aver 0.305 load imb.: force 11.0% pme mesh/force 1.095 Step Time 3204000 6408.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52500e+03 2.38870e+04 1.79994e+04 2.19124e+02 3.51467e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59826e+04 -2.29144e+03 -2.59162e+05 6.01125e+02 -1.44724e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57554e+04 -8.89687e+04 3.32384e+04 2.98435e+02 -3.79622e+02 Constr. rmsd 3.02155e-06 DD step 3204999 vol min/aver 0.284 load imb.: force 12.1% pme mesh/force 1.149 Step Time 3205000 6410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50308e+03 2.45461e+04 1.80459e+04 1.71041e+02 3.36937e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60689e+04 -2.07126e+03 -2.59017e+05 6.25626e+02 -1.43759e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51628e+04 -8.85957e+04 3.32367e+04 2.95263e+02 7.48686e+01 Constr. rmsd 3.00370e-06 DD step 3205999 vol min/aver 0.288 load imb.: force 11.0% pme mesh/force 1.128 Step Time 3206000 6412.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46795e+03 2.46093e+04 1.78490e+04 1.91646e+02 3.34275e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58080e+04 -1.97322e+03 -2.58530e+05 6.15067e+02 -1.43619e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52224e+04 -8.83969e+04 3.32208e+04 2.95582e+02 3.87599e+01 Constr. rmsd 3.00142e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3206999 vol min/aver 0.298! load imb.: force 10.8% pme mesh/force 1.136 Step Time 3207000 6414.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22120e+03 2.40582e+04 1.79171e+04 1.89395e+02 3.43352e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58535e+04 -2.71010e+03 -2.58363e+05 5.95791e+02 -1.44805e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49851e+04 -8.98195e+04 3.32811e+04 2.94312e+02 -4.47464e+01 Constr. rmsd 3.00724e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3207999 vol min/aver 0.309! load imb.: force 10.2% pme mesh/force 1.146 Step Time 3208000 6416.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41267e+03 2.43120e+04 1.80423e+04 2.04240e+02 3.43911e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55951e+04 -1.98588e+03 -2.59270e+05 6.11335e+02 -1.44640e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55632e+04 -8.90764e+04 3.33514e+04 2.97406e+02 1.76255e+02 Constr. rmsd 2.99054e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3208999 vol min/aver 0.310! load imb.: force 10.1% pme mesh/force 1.140 Step Time 3209000 6418.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40309e+03 2.44048e+04 1.79970e+04 1.97915e+02 3.38540e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60418e+04 -2.34067e+03 -2.58551e+05 5.91143e+02 -1.43870e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50355e+04 -8.88349e+04 3.33125e+04 2.94582e+02 -2.02054e+02 Constr. rmsd 3.02246e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3209999 vol min/aver 0.291! load imb.: force 11.3% pme mesh/force 1.126 Step Time 3210000 6420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.73936e+03 2.45384e+04 1.82680e+04 1.61797e+02 3.37149e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54854e+04 -2.54354e+03 -2.58108e+05 6.35163e+02 -1.43452e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57322e+04 -8.77196e+04 3.34424e+04 2.98311e+02 -3.73115e+02 Constr. rmsd 3.01270e-06 DD step 3210999 vol min/aver 0.287 load imb.: force 12.8% pme mesh/force 1.137 Step Time 3211000 6422.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52111e+03 2.39024e+04 1.79781e+04 1.99369e+02 3.59411e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62065e+04 -1.93677e+03 -2.59493e+05 6.37633e+02 -1.44391e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52386e+04 -8.91521e+04 3.33931e+04 2.95669e+02 -1.77311e+02 Constr. rmsd 2.99888e-06 DD step 3211999 vol min/aver 0.298 load imb.: force 10.7% pme mesh/force 1.111 Step Time 3212000 6424.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62419e+03 2.43921e+04 1.82806e+04 1.98845e+02 3.51689e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60372e+04 -2.96569e+03 -2.57676e+05 6.16791e+02 -1.42975e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49379e+04 -8.80367e+04 3.34056e+04 2.94060e+02 7.28092e+01 Constr. rmsd 3.06158e-06 DD step 3212999 vol min/aver 0.288 load imb.: force 12.4% pme mesh/force 1.088 Step Time 3213000 6426.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50876e+03 2.39981e+04 1.80412e+04 1.96359e+02 3.45382e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61663e+04 -2.46605e+03 -2.59030e+05 5.97228e+02 -1.44534e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60005e+04 -8.85336e+04 3.34982e+04 2.99747e+02 -5.11098e+02 Constr. rmsd 3.11387e-06 DD step 3213999 vol min/aver 0.282 load imb.: force 11.2% pme mesh/force 1.099 Step Time 3214000 6428.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39379e+03 2.43919e+04 1.80168e+04 1.67219e+02 3.41508e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58101e+04 -2.73094e+03 -2.58502e+05 6.41643e+02 -1.44396e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56645e+04 -8.87319e+04 3.36843e+04 2.97948e+02 -1.22355e+01 Constr. rmsd 2.92478e-06 DD step 3214999 vol min/aver 0.270 load imb.: force 12.7% pme mesh/force 1.114 Step Time 3215000 6430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49275e+03 2.45228e+04 1.80072e+04 1.50529e+02 3.40702e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60167e+04 -2.10082e+03 -2.58520e+05 6.47895e+02 -1.43376e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53898e+04 -8.79866e+04 3.39315e+04 2.96478e+02 -1.47815e+02 Constr. rmsd 3.08893e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 3215999 vol min/aver 0.277! load imb.: force 8.6% pme mesh/force 1.132 Step Time 3216000 6432.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33912e+03 2.46809e+04 1.80657e+04 1.78028e+02 3.48772e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59367e+04 -2.50398e+03 -2.58455e+05 6.76348e+02 -1.43594e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55841e+04 -8.80102e+04 3.37311e+04 2.97518e+02 2.60901e+02 Constr. rmsd 3.06812e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3216999 vol min/aver 0.274! load imb.: force 9.7% pme mesh/force 1.112 Step Time 3217000 6434.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52318e+03 2.44310e+04 1.79747e+04 1.79705e+02 3.41154e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59701e+04 -2.40953e+03 -2.58362e+05 6.30178e+02 -1.43651e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60287e+04 -8.76225e+04 3.36307e+04 2.99898e+02 1.29247e+02 Constr. rmsd 3.03077e-06 DD step 3217999 vol min/aver 0.320 load imb.: force 8.9% pme mesh/force 1.140 Step Time 3218000 6436.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59793e+03 2.44029e+04 1.82161e+04 1.70886e+02 3.51275e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56685e+04 -2.33139e+03 -2.58637e+05 5.83879e+02 -1.43816e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50309e+04 -8.87850e+04 3.37632e+04 2.94557e+02 1.94152e+02 Constr. rmsd 2.97318e-06 DD step 3218999 vol min/aver 0.300 load imb.: force 10.3% pme mesh/force 1.147 Step Time 3219000 6438.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39013e+03 2.45522e+04 1.82231e+04 1.96827e+02 3.35041e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55894e+04 -1.46569e+03 -2.59233e+05 6.58627e+02 -1.43738e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56716e+04 -8.80665e+04 3.37620e+04 2.97986e+02 3.93600e+02 Constr. rmsd 3.03749e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3219999 vol min/aver 0.265! load imb.: force 9.1% pme mesh/force 1.123 Step Time 3220000 6440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41121e+03 2.45782e+04 1.79991e+04 1.69501e+02 3.46726e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58050e+04 -2.29254e+03 -2.58429e+05 6.42875e+02 -1.43648e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53263e+04 -8.83217e+04 3.37170e+04 2.96138e+02 -2.51053e+02 Constr. rmsd 3.04356e-06 DD step 3220999 vol min/aver 0.292 load imb.: force 11.1% pme mesh/force 1.121 Step Time 3221000 6442.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48046e+03 2.40642e+04 1.81861e+04 1.75402e+02 3.58459e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59809e+04 -2.71807e+03 -2.58222e+05 6.30114e+02 -1.43838e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51521e+04 -8.86858e+04 3.36834e+04 2.95206e+02 -3.16680e+02 Constr. rmsd 3.08293e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3221999 vol min/aver 0.300! load imb.: force 10.7% pme mesh/force 1.143 Step Time 3222000 6444.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57755e+03 2.41519e+04 1.80462e+04 1.88807e+02 3.41296e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56437e+04 -2.51074e+03 -2.58009e+05 6.53487e+02 -1.43845e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58395e+04 -8.80054e+04 3.36224e+04 2.98885e+02 -6.26946e+01 Constr. rmsd 3.02719e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3222999 vol min/aver 0.315! load imb.: force 10.3% pme mesh/force 1.136 Step Time 3223000 6446.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53672e+03 2.41718e+04 1.80118e+04 1.67194e+02 3.36246e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57777e+04 -2.48153e+03 -2.58198e+05 6.31735e+02 -1.44020e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52791e+04 -8.87410e+04 3.37279e+04 2.95886e+02 -2.60138e+02 Constr. rmsd 2.98492e-06 DD step 3223999 vol min/aver 0.283 load imb.: force 10.6% pme mesh/force 1.109 Step Time 3224000 6448.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50879e+03 2.43778e+04 1.81767e+04 2.21541e+02 3.41293e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56378e+04 -2.25004e+03 -2.58702e+05 6.41239e+02 -1.43975e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50680e+04 -8.89074e+04 3.39541e+04 2.94756e+02 1.29773e+00 Constr. rmsd 2.96524e-06 DD step 3224999 vol min/aver 0.303 load imb.: force 11.1% pme mesh/force 1.122 Step Time 3225000 6450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58817e+03 2.44771e+04 1.80264e+04 1.95162e+02 3.33815e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55925e+04 -2.01136e+03 -2.59199e+05 6.56939e+02 -1.44336e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54315e+04 -8.89046e+04 3.39604e+04 2.96701e+02 -1.95902e+02 Constr. rmsd 2.95770e-06 DD step 3225999 vol min/aver 0.287 load imb.: force 8.6% pme mesh/force 1.066 Step Time 3226000 6452.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44443e+03 2.42033e+04 1.81955e+04 1.80319e+02 3.48729e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59638e+04 -1.93508e+03 -2.59510e+05 5.95491e+02 -1.44375e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56180e+04 -8.87565e+04 3.39516e+04 2.97700e+02 2.43334e+02 Constr. rmsd 2.97300e-06 DD step 3226999 vol min/aver 0.292 load imb.: force 12.1% pme mesh/force 1.106 Step Time 3227000 6454.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40902e+03 2.47874e+04 1.79836e+04 2.17994e+02 3.40721e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59472e+04 -2.78346e+03 -2.57433e+05 5.40328e+02 -1.42924e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62048e+04 -8.67187e+04 3.40230e+04 3.00841e+02 -3.69829e+01 Constr. rmsd 3.06221e-06 DD step 3227999 vol min/aver 0.291 load imb.: force 11.5% pme mesh/force 1.089 Step Time 3228000 6456.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31115e+03 2.43877e+04 1.81578e+04 1.69458e+02 3.36965e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55117e+04 -3.00185e+03 -2.57457e+05 5.87317e+02 -1.43964e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46286e+04 -8.93351e+04 3.39867e+04 2.92404e+02 -2.43609e+02 Constr. rmsd 2.93881e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3228999 vol min/aver 0.298! load imb.: force 15.5% pme mesh/force 1.044 Step Time 3229000 6458.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58880e+03 2.43866e+04 1.81862e+04 1.99301e+02 3.49250e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60208e+04 -2.13310e+03 -2.58756e+05 6.27521e+02 -1.43387e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46583e+04 -8.87286e+04 3.40896e+04 2.92563e+02 7.13801e+01 Constr. rmsd 2.95291e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3229999 vol min/aver 0.309! load imb.: force 8.7% pme mesh/force 1.075 Step Time 3230000 6460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57321e+03 2.42147e+04 1.80292e+04 1.92921e+02 3.49605e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62593e+04 -1.45936e+03 -2.59859e+05 6.59117e+02 -1.43894e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50916e+04 -8.88021e+04 3.42438e+04 2.94882e+02 8.67612e+01 Constr. rmsd 3.02349e-06 DD step 3230999 vol min/aver 0.279 load imb.: force 10.3% pme mesh/force 1.102 Step Time 3231000 6462.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63988e+03 2.43562e+04 1.81223e+04 1.75372e+02 3.50422e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61352e+04 -1.69054e+03 -2.59505e+05 5.99933e+02 -1.43662e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51802e+04 -8.84821e+04 3.43171e+04 2.95356e+02 -7.68887e+01 Constr. rmsd 2.99639e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3231999 vol min/aver 0.287! load imb.: force 10.3% pme mesh/force 1.064 Step Time 3232000 6464.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41923e+03 2.44179e+04 1.80722e+04 1.85497e+02 3.40865e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61652e+04 -1.89503e+03 -2.59871e+05 6.28760e+02 -1.44469e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50342e+04 -8.94343e+04 3.42894e+04 2.94575e+02 -1.20608e+02 Constr. rmsd 2.96555e-06 DD step 3232999 vol min/aver 0.289 load imb.: force 10.9% pme mesh/force 1.052 Step Time 3233000 6466.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49190e+03 2.47779e+04 1.79529e+04 2.15625e+02 3.39200e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61444e+04 -2.53841e+03 -2.59118e+05 6.24473e+02 -1.44058e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51889e+04 -8.88687e+04 3.44896e+04 2.95403e+02 2.81404e+02 Constr. rmsd 2.99766e-06 DD step 3233999 vol min/aver 0.292 load imb.: force 10.7% pme mesh/force 1.100 Step Time 3234000 6468.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72149e+03 2.42618e+04 1.79570e+04 1.65316e+02 3.47224e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60852e+04 -2.88081e+03 -2.58282e+05 5.92076e+02 -1.43907e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55784e+04 -8.83288e+04 3.44512e+04 2.97487e+02 -2.30639e+01 Constr. rmsd 2.87659e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3234999 vol min/aver 0.274! load imb.: force 14.9% pme mesh/force 1.088 Step Time 3235000 6470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47198e+03 2.47395e+04 1.80803e+04 1.79209e+02 3.50867e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59315e+04 -2.07830e+03 -2.58351e+05 6.28475e+02 -1.42889e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48473e+04 -8.80420e+04 3.45379e+04 2.93574e+02 3.04053e+02 Constr. rmsd 2.96193e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3235999 vol min/aver 0.246! load imb.: force 9.7% pme mesh/force 1.112 Step Time 3236000 6472.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43698e+03 2.44974e+04 1.81001e+04 2.03499e+02 3.45400e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59722e+04 -1.60276e+03 -2.59367e+05 6.07445e+02 -1.43698e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54963e+04 -8.82014e+04 3.46392e+04 2.97048e+02 3.14303e+02 Constr. rmsd 2.93287e-06 DD step 3236999 vol min/aver 0.245 load imb.: force 10.7% pme mesh/force 1.062 Step Time 3237000 6474.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51036e+03 2.45248e+04 1.80022e+04 2.15525e+02 3.33553e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59343e+04 -2.35706e+03 -2.58284e+05 6.13739e+02 -1.43504e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54106e+04 -8.80939e+04 3.45563e+04 2.96589e+02 1.69778e+02 Constr. rmsd 2.93996e-06 DD step 3237999 vol min/aver 0.255 load imb.: force 11.8% pme mesh/force 1.081 Step Time 3238000 6476.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58673e+03 2.41318e+04 1.81265e+04 1.56237e+02 3.41364e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57902e+04 -1.68625e+03 -2.58848e+05 6.23702e+02 -1.43706e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53841e+04 -8.83217e+04 3.45304e+04 2.96447e+02 3.07818e+02 Constr. rmsd 2.93092e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3238999 vol min/aver 0.264! load imb.: force 12.0% pme mesh/force 1.086 Step Time 3239000 6478.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62717e+03 2.45966e+04 1.82726e+04 1.92205e+02 3.47446e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57534e+04 -1.95665e+03 -2.58976e+05 5.86879e+02 -1.43430e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41093e+04 -8.93204e+04 3.46369e+04 2.89624e+02 -1.50448e+02 Constr. rmsd 2.92183e-06 DD step 3239999 vol min/aver 0.284 load imb.: force 11.9% pme mesh/force 1.093 Step Time 3240000 6480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53504e+03 2.42390e+04 1.82082e+04 1.91068e+02 3.52361e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58122e+04 -1.87943e+03 -2.58742e+05 6.09758e+02 -1.43502e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56064e+04 -8.78957e+04 3.46048e+04 2.97638e+02 2.33276e+01 Constr. rmsd 3.02376e-06 DD step 3240999 vol min/aver 0.280 load imb.: force 14.3% pme mesh/force 1.086 Step Time 3241000 6482.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50207e+03 2.44206e+04 1.80882e+04 1.87931e+02 3.41586e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57657e+04 -2.36416e+03 -2.57738e+05 6.10939e+02 -1.43111e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58977e+04 -8.72134e+04 3.46011e+04 2.99197e+02 -2.50635e+02 Constr. rmsd 3.00751e-06 DD step 3241999 vol min/aver 0.280 load imb.: force 10.9% pme mesh/force 1.067 Step Time 3242000 6484.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66161e+03 2.42411e+04 1.81258e+04 2.07320e+02 3.45993e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57671e+04 -2.39470e+03 -2.58040e+05 6.24140e+02 -1.43348e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59764e+04 -8.73716e+04 3.46179e+04 2.99618e+02 -2.82484e+02 Constr. rmsd 2.95513e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3242999 vol min/aver 0.275! load imb.: force 12.5% pme mesh/force 1.085 Step Time 3243000 6486.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46031e+03 2.42801e+04 1.80094e+04 1.83662e+02 3.37502e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59937e+04 -2.01518e+03 -2.58776e+05 5.77020e+02 -1.43912e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50476e+04 -8.88639e+04 3.48252e+04 2.94647e+02 -7.54624e+01 Constr. rmsd 2.85393e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3243999 vol min/aver 0.266! load imb.: force 12.0% pme mesh/force 1.080 Step Time 3244000 6488.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61561e+03 2.43834e+04 1.81277e+04 2.22660e+02 3.41923e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57907e+04 -2.77054e+03 -2.57719e+05 6.99576e+02 -1.43230e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55519e+04 -8.76784e+04 3.48992e+04 2.97346e+02 -4.74737e+01 Constr. rmsd 3.10820e-06 DD step 3244999 vol min/aver 0.264 load imb.: force 11.0% pme mesh/force 1.098 Step Time 3245000 6490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44223e+03 2.44492e+04 1.80185e+04 2.25511e+02 3.41731e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58200e+04 -2.24266e+03 -2.58967e+05 5.82765e+02 -1.44254e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62466e+04 -8.80071e+04 3.47549e+04 3.01064e+02 -5.75449e+01 Constr. rmsd 3.05336e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3245999 vol min/aver 0.270! load imb.: force 11.6% pme mesh/force 1.128 Step Time 3246000 6492.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58420e+03 2.41399e+04 1.80527e+04 2.15302e+02 3.37542e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58337e+04 -2.66069e+03 -2.57629e+05 6.56506e+02 -1.43432e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59413e+04 -8.74905e+04 3.47878e+04 2.99430e+02 -2.85447e+02 Constr. rmsd 2.99753e-06 DD step 3246999 vol min/aver 0.278 load imb.: force 9.7% pme mesh/force 1.057 Step Time 3247000 6494.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46969e+03 2.43541e+04 1.78982e+04 2.02688e+02 3.39967e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58498e+04 -1.88733e+03 -2.58672e+05 5.95716e+02 -1.43789e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55868e+04 -8.82026e+04 3.47564e+04 2.97533e+02 9.99379e+01 Constr. rmsd 3.19987e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3247999 vol min/aver 0.283! load imb.: force 12.4% pme mesh/force 1.091 Step Time 3248000 6496.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43729e+03 2.44918e+04 1.80284e+04 2.08606e+02 3.50953e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57084e+04 -2.57353e+03 -2.57711e+05 6.44869e+02 -1.43256e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51594e+04 -8.80961e+04 3.47562e+04 2.95245e+02 -6.71795e+01 Constr. rmsd 3.02435e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3248999 vol min/aver 0.261! load imb.: force 9.4% pme mesh/force 1.124 Step Time 3249000 6498.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57379e+03 2.45182e+04 1.79715e+04 1.97910e+02 3.41935e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58243e+04 -2.03094e+03 -2.58708e+05 5.97958e+02 -1.43636e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57982e+04 -8.78380e+04 3.48709e+04 2.98664e+02 -3.82229e+01 Constr. rmsd 2.98405e-06 DD step 3249999 vol min/aver 0.267 load imb.: force 7.4% pme mesh/force 1.107 Step Time 3250000 6500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54114e+03 2.43181e+04 1.79931e+04 1.87673e+02 3.37513e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59632e+04 -1.52796e+03 -2.60042e+05 6.43690e+02 -1.44548e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52832e+04 -8.92650e+04 3.50226e+04 2.95907e+02 -2.47109e+02 Constr. rmsd 2.90488e-06 DD step 3250999 vol min/aver 0.284 load imb.: force 10.7% pme mesh/force 1.073 Step Time 3251000 6502.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40247e+03 2.41260e+04 1.79637e+04 2.04241e+02 3.40305e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59402e+04 -2.09287e+03 -2.59178e+05 6.10427e+02 -1.44621e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56969e+04 -8.89239e+04 3.49044e+04 2.98122e+02 -2.19668e+02 Constr. rmsd 3.03174e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3251999 vol min/aver 0.273! load imb.: force 16.5% pme mesh/force 1.126 Step Time 3252000 6504.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39468e+03 2.41045e+04 1.78682e+04 1.94935e+02 3.31576e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57118e+04 -1.70382e+03 -2.59108e+05 6.22479e+02 -1.44600e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57197e+04 -8.88804e+04 3.49013e+04 2.98244e+02 1.90470e+02 Constr. rmsd 3.18664e-06 DD step 3252999 vol min/aver 0.282 load imb.: force 10.0% pme mesh/force 1.082 Step Time 3253000 6506.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47469e+03 2.46678e+04 1.81435e+04 1.84803e+02 3.30110e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57151e+04 -2.29579e+03 -2.58631e+05 6.19260e+02 -1.43821e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49752e+04 -8.88455e+04 3.49745e+04 2.94259e+02 -5.33512e+02 Constr. rmsd 2.87801e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3253999 vol min/aver 0.296! load imb.: force 9.0% pme mesh/force 1.087 Step Time 3254000 6508.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39569e+03 2.40186e+04 1.78639e+04 1.88061e+02 3.52643e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60913e+04 -1.95484e+03 -2.58781e+05 6.58527e+02 -1.43994e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52230e+04 -8.87708e+04 3.49484e+04 2.95585e+02 2.53249e+02 Constr. rmsd 2.95513e-06 DD step 3254999 vol min/aver 0.303 load imb.: force 10.0% pme mesh/force 1.098 Step Time 3255000 6510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37554e+03 2.45920e+04 1.78662e+04 1.87591e+02 3.40079e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58982e+04 -2.23131e+03 -2.58650e+05 6.40747e+02 -1.43920e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54050e+04 -8.85152e+04 3.51877e+04 2.96559e+02 -2.76499e+02 Constr. rmsd 2.97336e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 3255999 vol min/aver 0.313! load imb.: force 10.2% pme mesh/force 1.097 Step Time 3256000 6512.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40189e+03 2.44253e+04 1.81002e+04 1.98031e+02 3.41828e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57843e+04 -2.07590e+03 -2.58602e+05 6.27849e+02 -1.43722e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46351e+04 -8.90870e+04 3.52958e+04 2.92439e+02 3.00595e+01 Constr. rmsd 3.03719e-06 DD step 3256999 vol min/aver 0.315 load imb.: force 8.4% pme mesh/force 1.145 Step Time 3257000 6514.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52341e+03 2.47797e+04 1.78043e+04 2.12679e+02 3.36403e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57869e+04 -1.65821e+03 -2.58986e+05 6.35027e+02 -1.43538e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48769e+04 -8.86610e+04 3.52700e+04 2.93732e+02 1.98236e+02 Constr. rmsd 2.87748e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3257999 vol min/aver 0.285! load imb.: force 11.7% pme mesh/force 1.109 Step Time 3258000 6516.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41579e+03 2.41744e+04 1.78377e+04 1.89506e+02 3.36482e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57632e+04 -1.90057e+03 -2.58926e+05 5.60498e+02 -1.44520e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50932e+04 -8.94271e+04 3.51443e+04 2.94891e+02 8.63817e+01 Constr. rmsd 2.96573e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3258999 vol min/aver 0.275! load imb.: force 7.5% pme mesh/force 1.109 Step Time 3259000 6518.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34745e+03 2.45088e+04 1.80358e+04 1.93763e+02 3.21387e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57837e+04 -1.68994e+03 -2.59473e+05 6.33180e+02 -1.44447e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44512e+04 -8.99955e+04 3.51641e+04 2.91454e+02 -2.38031e+02 Constr. rmsd 2.95067e-06 DD step 3259999 vol min/aver 0.290 load imb.: force 9.3% pme mesh/force 1.132 Step Time 3260000 6520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61996e+03 2.39731e+04 1.78712e+04 1.80446e+02 3.37135e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60677e+04 -2.09001e+03 -2.59101e+05 6.19934e+02 -1.44487e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47508e+04 -8.97361e+04 3.52832e+04 2.93058e+02 -1.99579e+02 Constr. rmsd 2.93134e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3260999 vol min/aver 0.287! load imb.: force 9.8% pme mesh/force 1.120 Step Time 3261000 6522.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69224e+03 2.45313e+04 1.80079e+04 1.49517e+02 3.33538e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58178e+04 -1.95715e+03 -2.58625e+05 6.19385e+02 -1.43429e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45933e+04 -8.88354e+04 3.54500e+04 2.92215e+02 -2.76237e+02 Constr. rmsd 3.01397e-06 DD step 3261999 vol min/aver 0.291 load imb.: force 9.9% pme mesh/force 1.119 Step Time 3262000 6524.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54848e+03 2.44786e+04 1.81144e+04 2.21399e+02 3.28956e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58830e+04 -2.76347e+03 -2.58390e+05 6.46042e+02 -1.43973e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55820e+04 -8.83906e+04 3.55755e+04 2.97507e+02 -7.55042e+02 Constr. rmsd 2.93491e-06 DD step 3262999 vol min/aver 0.302 load imb.: force 12.2% pme mesh/force 1.090 Step Time 3263000 6526.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53906e+03 2.43829e+04 1.79993e+04 1.55709e+02 3.35231e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57918e+04 -2.98475e+03 -2.57565e+05 6.42348e+02 -1.43686e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51209e+04 -8.85656e+04 3.55355e+04 2.95039e+02 -2.26281e+02 Constr. rmsd 2.99710e-06 DD step 3263999 vol min/aver 0.321 load imb.: force 9.6% pme mesh/force 1.073 Step Time 3264000 6528.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67956e+03 2.44825e+04 1.78220e+04 2.12973e+02 3.42277e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62075e+04 -2.18183e+03 -2.59700e+05 6.27544e+02 -1.44427e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56779e+04 -8.87490e+04 3.55829e+04 2.98020e+02 -2.96892e+02 Constr. rmsd 3.13849e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3264999 vol min/aver 0.343! load imb.: force 13.0% pme mesh/force 1.100 Step Time 3265000 6530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63706e+03 2.42744e+04 1.79208e+04 1.56124e+02 3.54474e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61382e+04 -1.99043e+03 -2.58474e+05 6.42621e+02 -1.43151e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58267e+04 -8.73242e+04 3.55979e+04 2.98816e+02 2.88849e+02 Constr. rmsd 2.98918e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3265999 vol min/aver 0.346! load imb.: force 11.3% pme mesh/force 1.103 Step Time 3266000 6532.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51316e+03 2.46266e+04 1.78443e+04 1.78614e+02 3.39753e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57376e+04 -2.49133e+03 -2.58101e+05 6.18653e+02 -1.43676e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52527e+04 -8.84233e+04 3.54760e+04 2.95744e+02 -3.26099e+02 Constr. rmsd 2.89421e-06 DD step 3266999 vol min/aver 0.337 load imb.: force 8.7% pme mesh/force 1.196 Step Time 3267000 6534.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50840e+03 2.45501e+04 1.78475e+04 2.06956e+02 3.32109e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59647e+04 -2.12950e+03 -2.58448e+05 6.27116e+02 -1.43552e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51874e+04 -8.83642e+04 3.54868e+04 2.95395e+02 2.70839e+01 Constr. rmsd 3.07386e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3267999 vol min/aver 0.316! load imb.: force 9.7% pme mesh/force 1.138 Step Time 3268000 6536.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43465e+03 2.41574e+04 1.78346e+04 1.95499e+02 3.46565e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58733e+04 -2.61506e+03 -2.57701e+05 6.02524e+02 -1.43753e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51049e+04 -8.86478e+04 3.55188e+04 2.94953e+02 -2.20175e+01 Constr. rmsd 3.18628e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3268999 vol min/aver 0.312! load imb.: force 12.2% pme mesh/force 1.131 Step Time 3269000 6538.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28132e+03 2.45345e+04 1.78513e+04 1.54024e+02 3.40696e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58780e+04 -1.94819e+03 -2.59188e+05 6.18475e+02 -1.44411e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57306e+04 -8.86809e+04 3.57087e+04 2.98302e+02 1.21341e+02 Constr. rmsd 3.08201e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3269999 vol min/aver 0.300! load imb.: force 10.7% pme mesh/force 1.127 Step Time 3270000 6540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28325e+03 2.41488e+04 1.77543e+04 1.73402e+02 3.36280e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56817e+04 -1.90695e+03 -2.59290e+05 6.53699e+02 -1.45139e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.39589e+04 -9.11798e+04 3.56694e+04 2.88819e+02 -2.04273e+02 Constr. rmsd 2.80231e-06 DD step 3270999 vol min/aver 0.291 load imb.: force 10.7% pme mesh/force 1.122 Step Time 3271000 6542.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40036e+03 2.39440e+04 1.78893e+04 1.91981e+02 3.39618e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56891e+04 -2.58840e+03 -2.58555e+05 6.56539e+02 -1.44976e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59687e+04 -8.90077e+04 3.56616e+04 2.99577e+02 -1.50608e+02 Constr. rmsd 3.05258e-06 DD step 3271999 vol min/aver 0.295 load imb.: force 9.1% pme mesh/force 1.121 Step Time 3272000 6544.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50296e+03 2.43375e+04 1.79376e+04 1.85352e+02 3.44938e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60032e+04 -2.32980e+03 -2.58697e+05 6.57201e+02 -1.43954e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60880e+04 -8.78661e+04 3.58521e+04 3.00215e+02 3.99418e+02 Constr. rmsd 3.04244e-06 DD step 3272999 vol min/aver 0.289 load imb.: force 13.0% pme mesh/force 1.140 Step Time 3273000 6546.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57561e+03 2.43293e+04 1.78057e+04 1.58684e+02 3.44289e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62273e+04 -2.21331e+03 -2.58440e+05 6.31124e+02 -1.43482e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51003e+04 -8.83821e+04 3.58028e+04 2.94929e+02 -1.84364e+02 Constr. rmsd 3.00326e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3273999 vol min/aver 0.307! load imb.: force 12.2% pme mesh/force 1.060 Step Time 3274000 6548.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57890e+03 2.43922e+04 1.78371e+04 1.76743e+02 3.39756e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60026e+04 -2.52112e+03 -2.59215e+05 6.00785e+02 -1.44750e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50577e+04 -8.96923e+04 3.58334e+04 2.94701e+02 -4.83998e+02 Constr. rmsd 3.10513e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3274999 vol min/aver 0.307! load imb.: force 9.7% pme mesh/force 1.123 Step Time 3275000 6550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57317e+03 2.42557e+04 1.80181e+04 1.75967e+02 3.39398e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60876e+04 -2.19388e+03 -2.59449e+05 6.55476e+02 -1.44483e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53447e+04 -8.91383e+04 3.61033e+04 2.96237e+02 -3.71712e+02 Constr. rmsd 2.89493e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3275999 vol min/aver 0.295! load imb.: force 11.8% pme mesh/force 1.109 Step Time 3276000 6552.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45893e+03 2.38779e+04 1.78966e+04 1.70187e+02 3.38159e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60707e+04 -2.03744e+03 -2.59552e+05 6.32970e+02 -1.45101e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56657e+04 -8.94350e+04 3.60857e+04 2.97955e+02 1.26252e+02 Constr. rmsd 3.16116e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3276999 vol min/aver 0.332! load imb.: force 9.6% pme mesh/force 1.162 Step Time 3277000 6554.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33717e+03 2.41499e+04 1.79362e+04 2.19773e+02 3.42822e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57704e+04 -1.46197e+03 -2.59747e+05 6.36535e+02 -1.44730e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47951e+04 -8.99352e+04 3.61909e+04 2.93295e+02 2.81205e+02 Constr. rmsd 2.98151e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3277999 vol min/aver 0.319! load imb.: force 14.1% pme mesh/force 1.118 Step Time 3278000 6556.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41403e+03 2.43559e+04 1.79659e+04 1.71220e+02 3.41827e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56479e+04 -2.10405e+03 -2.58908e+05 5.88303e+02 -1.44451e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47620e+04 -8.96890e+04 3.62177e+04 2.93118e+02 -1.07108e+02 Constr. rmsd 3.13963e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3278999 vol min/aver 0.312! load imb.: force 11.6% pme mesh/force 1.119 Step Time 3279000 6558.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51802e+03 2.43294e+04 1.80044e+04 1.94616e+02 3.34862e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55112e+04 -2.59383e+03 -2.58643e+05 6.23000e+02 -1.44707e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46950e+04 -9.00124e+04 3.61527e+04 2.92759e+02 -4.20176e+02 Constr. rmsd 2.83026e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3279999 vol min/aver 0.341! load imb.: force 9.5% pme mesh/force 1.114 Step Time 3280000 6560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31245e+03 2.44415e+04 1.78176e+04 1.73970e+02 3.34340e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56772e+04 -2.64783e+03 -2.58898e+05 5.95863e+02 -1.45184e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50148e+04 -9.01692e+04 3.62629e+04 2.94471e+02 -2.87021e+02 Constr. rmsd 2.95117e-06 DD step 3280999 vol min/aver 0.301 load imb.: force 12.5% pme mesh/force 1.108 Step Time 3281000 6562.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38208e+03 2.42240e+04 1.79407e+04 1.48697e+02 3.40203e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59757e+04 -2.01675e+03 -2.59619e+05 6.43589e+02 -1.44919e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52640e+04 -8.96553e+04 3.62798e+04 2.95805e+02 -2.03154e+02 Constr. rmsd 2.93684e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3281999 vol min/aver 0.303! load imb.: force 12.4% pme mesh/force 1.124 Step Time 3282000 6564.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51946e+03 2.40444e+04 1.80045e+04 1.72375e+02 3.48192e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58066e+04 -2.72956e+03 -2.59069e+05 6.63930e+02 -1.45106e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51862e+04 -8.99196e+04 3.61729e+04 2.95388e+02 -6.88980e+02 Constr. rmsd 2.88580e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3282999 vol min/aver 0.325! load imb.: force 9.9% pme mesh/force 1.096 Step Time 3283000 6566.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54653e+03 2.40988e+04 1.79194e+04 1.97733e+02 3.34069e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57405e+04 -2.01947e+03 -2.59084e+05 6.48357e+02 -1.44611e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49533e+04 -8.96579e+04 3.62062e+04 2.94142e+02 -2.75591e+02 Constr. rmsd 3.09090e-06 DD step 3283999 vol min/aver 0.318 load imb.: force 15.6% pme mesh/force 1.115 Step Time 3284000 6568.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51038e+03 2.47355e+04 1.80588e+04 1.43904e+02 3.36167e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55264e+04 -2.46356e+03 -2.57953e+05 5.70253e+02 -1.43509e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57306e+04 -8.77787e+04 3.62032e+04 2.98302e+02 4.28770e+02 Constr. rmsd 3.09819e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3284999 vol min/aver 0.327! load imb.: force 10.7% pme mesh/force 1.131 Step Time 3285000 6570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39962e+03 2.44297e+04 1.82124e+04 1.99624e+02 3.40549e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55866e+04 -2.18267e+03 -2.58585e+05 6.41861e+02 -1.43892e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55675e+04 -8.83247e+04 3.64245e+04 2.97429e+02 -1.30493e+02 Constr. rmsd 3.07122e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3285999 vol min/aver 0.325! load imb.: force 11.5% pme mesh/force 1.108 Step Time 3286000 6572.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39439e+03 2.48519e+04 1.80665e+04 2.04434e+02 3.43925e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56967e+04 -2.39941e+03 -2.58226e+05 6.48730e+02 -1.43323e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54343e+04 -8.78888e+04 3.64678e+04 2.96716e+02 1.36065e+02 Constr. rmsd 2.95533e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 3286999 vol min/aver 0.327! load imb.: force 9.6% pme mesh/force 1.107 Step Time 3287000 6574.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56951e+03 2.42603e+04 1.81370e+04 1.73438e+02 3.48202e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57119e+04 -1.97124e+03 -2.58663e+05 6.22054e+02 -1.43678e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53238e+04 -8.83542e+04 3.63935e+04 2.96125e+02 2.09919e+02 Constr. rmsd 3.04412e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3287999 vol min/aver 0.315! load imb.: force 13.7% pme mesh/force 1.093 Step Time 3288000 6576.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72299e+03 2.45756e+04 1.79605e+04 1.82243e+02 3.51042e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56149e+04 -1.98911e+03 -2.58915e+05 6.34786e+02 -1.43702e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53469e+04 -8.83556e+04 3.66482e+04 2.96249e+02 3.83015e+02 Constr. rmsd 2.90504e-06 DD step 3288999 vol min/aver 0.340 load imb.: force 9.2% pme mesh/force 1.170 Step Time 3289000 6578.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39687e+03 2.46613e+04 1.79782e+04 1.39684e+02 3.45733e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55434e+04 -1.37058e+03 -2.59281e+05 6.04011e+02 -1.43871e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56599e+04 -8.82108e+04 3.65917e+04 2.97924e+02 5.97532e+02 Constr. rmsd 3.15086e-06 DD step 3289999 vol min/aver 0.287 load imb.: force 10.1% pme mesh/force 1.105 Step Time 3290000 6580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27685e+03 2.41968e+04 1.80218e+04 2.11716e+02 3.53308e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54554e+04 -2.87541e+03 -2.58281e+05 5.69571e+02 -1.44892e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56511e+04 -8.92404e+04 3.65446e+04 2.97877e+02 3.77543e+02 Constr. rmsd 3.01642e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3290999 vol min/aver 0.309! load imb.: force 11.1% pme mesh/force 1.119 Step Time 3291000 6582.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59449e+03 2.43512e+04 1.78937e+04 1.79675e+02 3.46077e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56422e+04 -2.48899e+03 -2.58451e+05 6.36172e+02 -1.44182e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56396e+04 -8.85420e+04 3.65623e+04 2.97815e+02 -1.15977e+02 Constr. rmsd 3.06647e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3291999 vol min/aver 0.315! load imb.: force 10.2% pme mesh/force 1.108 Step Time 3292000 6584.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29569e+03 2.44039e+04 1.79374e+04 1.84522e+02 3.46946e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55401e+04 -2.06614e+03 -2.59469e+05 6.42388e+02 -1.45062e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47354e+04 -9.03265e+04 3.68643e+04 2.92975e+02 -2.32724e+01 Constr. rmsd 3.01226e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3292999 vol min/aver 0.320! load imb.: force 7.4% pme mesh/force 1.125 Step Time 3293000 6586.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40439e+03 2.40401e+04 1.80961e+04 1.79225e+02 3.38596e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55757e+04 -2.15158e+03 -2.59408e+05 5.87373e+02 -1.45291e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55399e+04 -8.97507e+04 3.69108e+04 2.97282e+02 3.13382e+02 Constr. rmsd 3.07069e-06 DD step 3293999 vol min/aver 0.328 load imb.: force 8.4% pme mesh/force 1.130 Step Time 3294000 6588.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27022e+03 2.43132e+04 1.79580e+04 2.23173e+02 3.39682e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58615e+04 -2.16677e+03 -2.59133e+05 6.22220e+02 -1.44655e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45978e+04 -9.00569e+04 3.69401e+04 2.92239e+02 4.79240e+01 Constr. rmsd 3.12987e-06 DD step 3294999 vol min/aver 0.345 load imb.: force 11.4% pme mesh/force 1.106 Step Time 3295000 6590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48580e+03 2.42297e+04 1.80240e+04 1.78042e+02 3.36440e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57260e+04 -2.25191e+03 -2.59807e+05 6.15578e+02 -1.45435e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59273e+04 -8.95076e+04 3.71377e+04 2.99355e+02 -4.34242e+02 Constr. rmsd 3.04805e-06 DD step 3295999 vol min/aver 0.322 load imb.: force 12.4% pme mesh/force 1.164 Step Time 3296000 6592.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47982e+03 2.48175e+04 1.78035e+04 1.96793e+02 3.45492e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56258e+04 -1.90012e+03 -2.58945e+05 6.31063e+02 -1.43836e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56383e+04 -8.81973e+04 3.71169e+04 2.97808e+02 3.75832e+02 Constr. rmsd 3.00474e-06 DD step 3296999 vol min/aver 0.309 load imb.: force 11.0% pme mesh/force 1.122 Step Time 3297000 6594.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50811e+03 2.45978e+04 1.78587e+04 1.64765e+02 3.43605e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54494e+04 -2.70065e+03 -2.58213e+05 5.91169e+02 -1.44307e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54612e+04 -8.88459e+04 3.71960e+04 2.96860e+02 1.61535e+02 Constr. rmsd 3.18713e-06 DD step 3297999 vol min/aver 0.317 load imb.: force 9.9% pme mesh/force 1.074 Step Time 3298000 6596.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51428e+03 2.42222e+04 1.78246e+04 1.65772e+02 3.46946e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57004e+04 -2.30038e+03 -2.59020e+05 5.99314e+02 -1.44824e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50383e+04 -8.97862e+04 3.72017e+04 2.94597e+02 2.58290e+02 Constr. rmsd 2.94587e-06 DD step 3298999 vol min/aver 0.297 load imb.: force 11.5% pme mesh/force 1.155 Step Time 3299000 6598.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44776e+03 2.40960e+04 1.79877e+04 1.78732e+02 3.49632e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56728e+04 -2.13949e+03 -2.59265e+05 5.99728e+02 -1.44926e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58680e+04 -8.90580e+04 3.71508e+04 2.99038e+02 5.88771e+02 Constr. rmsd 2.96241e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3299999 vol min/aver 0.306! load imb.: force 9.1% pme mesh/force 1.101 Step Time 3300000 6600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68328e+03 2.45348e+04 1.80904e+04 1.94765e+02 3.41187e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54802e+04 -2.35915e+03 -2.58046e+05 5.65565e+02 -1.43445e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59300e+04 -8.75146e+04 3.71910e+04 2.99370e+02 2.28387e+02 Constr. rmsd 2.95886e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3300999 vol min/aver 0.311! load imb.: force 12.6% pme mesh/force 1.088 Step Time 3301000 6602.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51474e+03 2.43633e+04 1.80591e+04 2.23228e+02 3.45091e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57308e+04 -2.78675e+03 -2.58348e+05 5.93336e+02 -1.44200e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48603e+04 -8.93395e+04 3.71773e+04 2.93644e+02 2.26048e+01 Constr. rmsd 2.94755e-06 DD step 3301999 vol min/aver 0.305 load imb.: force 11.2% pme mesh/force 1.143 Step Time 3302000 6604.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33668e+03 2.42199e+04 1.79231e+04 1.81109e+02 3.41866e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58870e+04 -2.97713e+03 -2.57970e+05 6.40321e+02 -1.44340e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46769e+04 -8.96630e+04 3.70940e+04 2.92662e+02 -6.33495e+02 Constr. rmsd 3.08935e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3302999 vol min/aver 0.303! load imb.: force 16.2% pme mesh/force 1.095 Step Time 3303000 6606.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36194e+03 2.42199e+04 1.78210e+04 2.11951e+02 3.41982e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60470e+04 -2.25063e+03 -2.59686e+05 6.01824e+02 -1.45253e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56871e+04 -8.95662e+04 3.72693e+04 2.98070e+02 1.84278e+02 Constr. rmsd 3.09321e-06 DD step 3303999 vol min/aver 0.296 load imb.: force 7.7% pme mesh/force 1.164 Step Time 3304000 6608.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59880e+03 2.45236e+04 1.78278e+04 1.71937e+02 3.47890e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59808e+04 -1.98684e+03 -2.59714e+05 6.24598e+02 -1.44494e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51023e+04 -8.93918e+04 3.72889e+04 2.94939e+02 1.36422e+02 Constr. rmsd 2.95981e-06 DD step 3304999 vol min/aver 0.278 load imb.: force 11.1% pme mesh/force 1.120 Step Time 3305000 6610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50604e+03 2.43015e+04 1.77506e+04 1.85139e+02 3.31003e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60661e+04 -2.26024e+03 -2.59006e+05 5.90381e+02 -1.44556e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53530e+04 -8.92032e+04 3.72665e+04 2.96281e+02 -1.50685e+02 Constr. rmsd 2.96250e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3305999 vol min/aver 0.280! load imb.: force 11.3% pme mesh/force 1.069 Step Time 3306000 6612.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43903e+03 2.44339e+04 1.79354e+04 1.82755e+02 3.46747e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57749e+04 -2.34571e+03 -2.58541e+05 6.21816e+02 -1.44031e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51923e+04 -8.88389e+04 3.72532e+04 2.95421e+02 1.60831e+02 Constr. rmsd 3.05378e-06 DD step 3306999 vol min/aver 0.299 load imb.: force 7.4% pme mesh/force 1.125 Step Time 3307000 6614.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57456e+03 2.41747e+04 1.76808e+04 1.72017e+02 3.34964e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58409e+04 -2.94278e+03 -2.57800e+05 5.94945e+02 -1.44355e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51401e+04 -8.92147e+04 3.71985e+04 2.95142e+02 -3.89596e+02 Constr. rmsd 3.03758e-06 DD step 3307999 vol min/aver 0.299 load imb.: force 10.8% pme mesh/force 1.072 Step Time 3308000 6616.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49289e+03 2.48066e+04 1.79455e+04 1.72123e+02 3.50881e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55987e+04 -2.80269e+03 -2.57702e+05 6.31289e+02 -1.43349e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57097e+04 -8.76394e+04 3.75040e+04 2.98191e+02 1.83370e+02 Constr. rmsd 3.03723e-06 DD step 3308999 vol min/aver 0.280 load imb.: force 11.1% pme mesh/force 1.130 Step Time 3309000 6618.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63532e+03 2.45430e+04 1.80073e+04 1.48041e+02 3.49867e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57646e+04 -3.21114e+03 -2.57644e+05 6.00741e+02 -1.43657e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62791e+04 -8.73779e+04 3.75241e+04 3.01238e+02 -2.11566e+02 Constr. rmsd 3.04511e-06 DD step 3309999 vol min/aver 0.270 load imb.: force 8.9% pme mesh/force 1.106 Step Time 3310000 6620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38887e+03 2.45213e+04 1.78591e+04 1.89441e+02 3.37374e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59457e+04 -2.55094e+03 -2.58856e+05 6.61647e+02 -1.44468e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48490e+04 -8.96186e+04 3.73938e+04 2.93583e+02 -1.85066e+02 Constr. rmsd 2.83625e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3310999 vol min/aver 0.281! load imb.: force 7.8% pme mesh/force 1.094 Step Time 3311000 6622.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69665e+03 2.37862e+04 1.77974e+04 1.70503e+02 3.33167e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59971e+04 -2.12730e+03 -2.59416e+05 6.14319e+02 -1.45149e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41739e+04 -9.09753e+04 3.74214e+04 2.89970e+02 -6.51497e+02 Constr. rmsd 2.84932e-06 DD step 3311999 vol min/aver 0.296 load imb.: force 12.0% pme mesh/force 1.094 Step Time 3312000 6624.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41809e+03 2.42928e+04 1.79805e+04 1.96728e+02 3.41183e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57525e+04 -2.03528e+03 -2.59347e+05 6.71966e+02 -1.44658e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49435e+04 -8.97144e+04 3.74800e+04 2.94089e+02 6.42404e+01 Constr. rmsd 3.07952e-06 DD step 3312999 vol min/aver 0.311 load imb.: force 8.9% pme mesh/force 1.125 Step Time 3313000 6626.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30391e+03 2.44770e+04 1.79110e+04 1.31834e+02 3.41499e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55551e+04 -1.62184e+03 -2.59580e+05 6.31875e+02 -1.44777e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51585e+04 -8.96181e+04 3.74900e+04 2.95240e+02 6.85747e+02 Constr. rmsd 2.96961e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3313999 vol min/aver 0.298! load imb.: force 8.7% pme mesh/force 1.155 Step Time 3314000 6628.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21929e+03 2.45416e+04 1.78826e+04 2.05459e+02 3.46305e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55708e+04 -2.15716e+03 -2.59620e+05 6.10958e+02 -1.45283e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51786e+04 -9.01046e+04 3.76708e+04 2.95348e+02 2.79433e+02 Constr. rmsd 3.00298e-06 DD step 3314999 vol min/aver 0.300 load imb.: force 11.9% pme mesh/force 1.087 Step Time 3315000 6630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47456e+03 2.45448e+04 1.78576e+04 2.12510e+02 3.45203e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57487e+04 -1.92999e+03 -2.59751e+05 6.09101e+02 -1.44782e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53483e+04 -8.94336e+04 3.77855e+04 2.96256e+02 1.92428e+02 Constr. rmsd 2.98631e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3315999 vol min/aver 0.297! load imb.: force 10.9% pme mesh/force 1.097 Step Time 3316000 6632.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44830e+03 2.43483e+04 1.80019e+04 1.65926e+02 3.51727e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60459e+04 -2.02044e+03 -2.59040e+05 6.04328e+02 -1.43929e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54627e+04 -8.84659e+04 3.78045e+04 2.96868e+02 6.82631e+02 Constr. rmsd 3.01950e-06 DD step 3316999 vol min/aver 0.297 load imb.: force 15.6% pme mesh/force 1.198 Step Time 3317000 6634.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59450e+03 2.42189e+04 1.78553e+04 1.66828e+02 3.55734e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57989e+04 -1.99390e+03 -2.59123e+05 6.41256e+02 -1.44284e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57656e+04 -8.85180e+04 3.78780e+04 2.98490e+02 4.43205e+02 Constr. rmsd 2.96978e-06 DD step 3317999 vol min/aver 0.296 load imb.: force 9.4% pme mesh/force 1.113 Step Time 3318000 6636.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50390e+03 2.43090e+04 1.78532e+04 1.72868e+02 3.44850e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59341e+04 -2.70972e+03 -2.59097e+05 6.22560e+02 -1.44963e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52807e+04 -8.96824e+04 3.78497e+04 2.95894e+02 -1.38257e+02 Constr. rmsd 3.00993e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3318999 vol min/aver 0.307! load imb.: force 10.8% pme mesh/force 1.104 Step Time 3319000 6638.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47376e+03 2.44849e+04 1.79621e+04 1.79533e+02 3.44243e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59257e+04 -2.32414e+03 -2.58910e+05 6.08762e+02 -1.44157e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54545e+04 -8.87029e+04 3.78438e+04 2.96824e+02 1.78745e+02 Constr. rmsd 2.91856e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3319999 vol min/aver 0.299! load imb.: force 10.1% pme mesh/force 1.153 Step Time 3320000 6640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32640e+03 2.45024e+04 1.80516e+04 1.81123e+02 3.52343e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60476e+04 -2.40947e+03 -2.58462e+05 6.11143e+02 -1.43628e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59875e+04 -8.76400e+04 3.78047e+04 2.99677e+02 -2.21698e+01 Constr. rmsd 3.05563e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3320999 vol min/aver 0.321! load imb.: force 8.5% pme mesh/force 1.150 Step Time 3321000 6642.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61076e+03 2.39562e+04 1.77996e+04 1.84155e+02 3.37478e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61449e+04 -2.35147e+03 -2.58538e+05 6.31360e+02 -1.44188e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55677e+04 -8.86203e+04 3.77884e+04 2.97430e+02 -2.34359e+02 Constr. rmsd 3.07084e-06 DD step 3321999 vol min/aver 0.320 load imb.: force 13.7% pme mesh/force 1.132 Step Time 3322000 6644.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48573e+03 2.43628e+04 1.79796e+04 1.62842e+02 3.41853e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59564e+04 -3.08369e+03 -2.58351e+05 5.96273e+02 -1.44472e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61053e+04 -8.83668e+04 3.78471e+04 3.00308e+02 -4.17676e+02 Constr. rmsd 3.06788e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3322999 vol min/aver 0.304! load imb.: force 8.9% pme mesh/force 1.133 Step Time 3323000 6646.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61903e+03 2.46967e+04 1.77514e+04 1.59305e+02 3.24649e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58445e+04 -2.28883e+03 -2.58910e+05 5.75659e+02 -1.44305e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53790e+04 -8.89264e+04 3.79726e+04 2.96420e+02 -2.41179e+02 Constr. rmsd 2.92329e-06 DD step 3323999 vol min/aver 0.284 load imb.: force 10.4% pme mesh/force 1.179 Step Time 3324000 6648.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35084e+03 2.45252e+04 1.78589e+04 2.00823e+02 3.35314e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61080e+04 -2.30847e+03 -2.59168e+05 6.24893e+02 -1.44455e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59905e+04 -8.84643e+04 3.80055e+04 2.99693e+02 -7.79975e+01 Constr. rmsd 2.98318e-06 DD step 3324999 vol min/aver 0.288 load imb.: force 9.1% pme mesh/force 1.098 Step Time 3325000 6650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47005e+03 2.42120e+04 1.80605e+04 2.16062e+02 3.40491e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58134e+04 -2.05109e+03 -2.59562e+05 5.85775e+02 -1.44850e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51407e+04 -8.97092e+04 3.80589e+04 2.95145e+02 -2.78386e+01 Constr. rmsd 3.05802e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3325999 vol min/aver 0.273! load imb.: force 12.1% pme mesh/force 1.132 Step Time 3326000 6652.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40488e+03 2.44742e+04 1.79397e+04 1.83700e+02 3.48328e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60848e+04 -1.97670e+03 -2.59675e+05 6.27414e+02 -1.44454e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55312e+04 -8.89230e+04 3.80885e+04 2.97235e+02 2.91005e+02 Constr. rmsd 2.97355e-06 DD step 3326999 vol min/aver 0.313 load imb.: force 8.8% pme mesh/force 1.137 Step Time 3327000 6654.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56051e+03 2.48135e+04 1.78851e+04 1.70566e+02 3.28163e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57156e+04 -1.92368e+03 -2.59285e+05 6.14108e+02 -1.44168e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55206e+04 -8.86472e+04 3.80385e+04 2.97178e+02 -5.38741e+02 Constr. rmsd 3.04389e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3327999 vol min/aver 0.307! load imb.: force 13.1% pme mesh/force 1.105 Step Time 3328000 6656.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39811e+03 2.44885e+04 1.77312e+04 1.90305e+02 3.50657e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61383e+04 -2.14290e+03 -2.59707e+05 5.82292e+02 -1.44814e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53955e+04 -8.94188e+04 3.80908e+04 2.96509e+02 6.99812e+01 Constr. rmsd 2.92952e-06 DD step 3328999 vol min/aver 0.313 load imb.: force 11.4% pme mesh/force 1.138 Step Time 3329000 6658.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40956e+03 2.44305e+04 1.79343e+04 1.78360e+02 3.44902e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60003e+04 -1.83128e+03 -2.59270e+05 6.26823e+02 -1.44072e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53628e+04 -8.87097e+04 3.80509e+04 2.96334e+02 4.82247e+02 Constr. rmsd 3.05332e-06 DD step 3329999 vol min/aver 0.308 load imb.: force 12.0% pme mesh/force 1.120 Step Time 3330000 6660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47247e+03 2.46300e+04 1.78824e+04 1.69673e+02 3.46576e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61560e+04 -1.79105e+03 -2.59523e+05 6.09689e+02 -1.43928e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53526e+04 -8.85759e+04 3.80988e+04 2.96279e+02 2.54619e+02 Constr. rmsd 2.95723e-06 DD step 3330999 vol min/aver 0.294 load imb.: force 12.2% pme mesh/force 1.098 Step Time 3331000 6662.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63209e+03 2.41514e+04 1.78424e+04 2.18150e+02 3.41927e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60757e+04 -2.09408e+03 -2.58947e+05 6.15706e+02 -1.44086e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49778e+04 -8.91086e+04 3.82025e+04 2.94273e+02 3.43350e+02 Constr. rmsd 3.05368e-06 DD step 3331999 vol min/aver 0.290 load imb.: force 8.3% pme mesh/force 1.139 Step Time 3332000 6664.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37976e+03 2.43740e+04 1.79163e+04 1.65951e+02 3.49723e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61341e+04 -3.04612e+03 -2.58588e+05 5.77978e+02 -1.44589e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59203e+04 -8.86685e+04 3.82341e+04 2.99318e+02 2.26733e+00 Constr. rmsd 2.93748e-06 DD step 3332999 vol min/aver 0.303 load imb.: force 11.3% pme mesh/force 1.115 Step Time 3333000 6666.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50770e+03 2.42768e+04 1.81298e+04 1.87334e+02 3.55489e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59272e+04 -2.83961e+03 -2.58714e+05 6.11662e+02 -1.44358e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53799e+04 -8.89780e+04 3.82984e+04 2.96425e+02 1.07263e+02 Constr. rmsd 3.18746e-06 DD step 3333999 vol min/aver 0.313 load imb.: force 11.9% pme mesh/force 1.152 Step Time 3334000 6668.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58875e+03 2.39965e+04 1.80384e+04 1.77978e+02 3.46537e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59816e+04 -2.13910e+03 -2.59479e+05 6.18243e+02 -1.44752e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51485e+04 -8.96030e+04 3.82750e+04 2.95187e+02 4.84185e+01 Constr. rmsd 3.01085e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3334999 vol min/aver 0.320! load imb.: force 9.4% pme mesh/force 1.133 Step Time 3335000 6670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42815e+03 2.43082e+04 1.78583e+04 1.52205e+02 3.45360e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59483e+04 -2.24601e+03 -2.59524e+05 6.23899e+02 -1.44998e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.40808e+04 -9.09168e+04 3.83808e+04 2.89472e+02 -1.94234e+02 Constr. rmsd 2.98575e-06 DD step 3335999 vol min/aver 0.294 load imb.: force 12.8% pme mesh/force 1.118 Step Time 3336000 6672.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45205e+03 2.44865e+04 1.77871e+04 1.74501e+02 3.30842e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58810e+04 -1.99045e+03 -2.60201e+05 5.84634e+02 -1.45517e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53764e+04 -9.01408e+04 3.84978e+04 2.96406e+02 1.53494e+02 Constr. rmsd 2.93358e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3336999 vol min/aver 0.276! load imb.: force 10.2% pme mesh/force 1.166 Step Time 3337000 6674.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37410e+03 2.43433e+04 1.78542e+04 1.58902e+02 3.45578e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58788e+04 -2.22482e+03 -2.59330e+05 6.37663e+02 -1.44852e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53603e+04 -8.94915e+04 3.84813e+04 2.96320e+02 3.77110e+02 Constr. rmsd 3.00355e-06 DD step 3337999 vol min/aver 0.299 load imb.: force 11.3% pme mesh/force 1.159 Step Time 3338000 6676.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36067e+03 2.41898e+04 1.77565e+04 1.92140e+02 3.36043e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59301e+04 -2.16226e+03 -2.59119e+05 5.87760e+02 -1.44904e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56775e+04 -8.92264e+04 3.86898e+04 2.98018e+02 1.34497e+02 Constr. rmsd 3.11804e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3338999 vol min/aver 0.316! load imb.: force 9.4% pme mesh/force 1.150 Step Time 3339000 6678.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45485e+03 2.42643e+04 1.78263e+04 1.69122e+02 3.53544e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60419e+04 -2.12579e+03 -2.60127e+05 6.32521e+02 -1.45328e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55492e+04 -8.97788e+04 3.86428e+04 2.97331e+02 7.21405e+02 Constr. rmsd 3.06169e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3339999 vol min/aver 0.307! load imb.: force 14.6% pme mesh/force 1.078 Step Time 3340000 6680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.20493e+03 2.38612e+04 1.79206e+04 1.72944e+02 3.47037e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61364e+04 -2.00038e+03 -2.60978e+05 6.09194e+02 -1.46603e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50411e+04 -9.15617e+04 3.88614e+04 2.94612e+02 8.54826e+02 Constr. rmsd 2.92873e-06 DD step 3340999 vol min/aver 0.300 load imb.: force 9.0% pme mesh/force 1.166 Step Time 3341000 6682.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49077e+03 2.41212e+04 1.78071e+04 1.95464e+02 3.50563e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62691e+04 -1.92029e+03 -2.60059e+05 5.93329e+02 -1.44997e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46009e+04 -9.03959e+04 3.88974e+04 2.92255e+02 3.19382e+02 Constr. rmsd 2.98260e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3341999 vol min/aver 0.299! load imb.: force 11.5% pme mesh/force 1.128 Step Time 3342000 6684.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44721e+03 2.40498e+04 1.77385e+04 1.81427e+02 3.41284e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59302e+04 -1.94608e+03 -2.60375e+05 5.94499e+02 -1.45967e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51204e+04 -9.08462e+04 3.87947e+04 2.95036e+02 3.48805e+01 Constr. rmsd 3.02805e-06 DD step 3342999 vol min/aver 0.293 load imb.: force 9.5% pme mesh/force 1.169 Step Time 3343000 6686.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68085e+03 2.45696e+04 1.78649e+04 1.62464e+02 3.28605e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58940e+04 -1.82160e+03 -2.59947e+05 5.79365e+02 -1.44732e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50828e+04 -8.96489e+04 3.89176e+04 2.94835e+02 -5.19214e+02 Constr. rmsd 2.99270e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3343999 vol min/aver 0.315! load imb.: force 9.1% pme mesh/force 1.168 Step Time 3344000 6688.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40849e+03 2.41807e+04 1.79345e+04 1.52797e+02 3.40620e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61091e+04 -2.22764e+03 -2.60367e+05 5.91196e+02 -1.45812e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47047e+04 -9.11073e+04 3.89283e+04 2.92811e+02 -1.44324e+02 Constr. rmsd 2.99171e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3344999 vol min/aver 0.317! load imb.: force 8.6% pme mesh/force 1.179 Step Time 3345000 6690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53499e+03 2.43670e+04 1.78400e+04 1.95837e+02 3.56866e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60326e+04 -2.11399e+03 -2.60062e+05 5.95474e+02 -1.45041e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47155e+04 -9.03255e+04 3.89370e+04 2.92869e+02 6.29486e+02 Constr. rmsd 2.92675e-06 DD step 3345999 vol min/aver 0.327 load imb.: force 9.3% pme mesh/force 1.151 Step Time 3346000 6692.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60524e+03 2.46383e+04 1.79189e+04 2.19353e+02 3.43848e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60626e+04 -2.70557e+03 -2.59337e+05 6.15414e+02 -1.44544e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52206e+04 -8.93235e+04 3.89130e+04 2.95572e+02 -2.24869e+02 Constr. rmsd 2.97034e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3346999 vol min/aver 0.314! load imb.: force 9.6% pme mesh/force 1.128 Step Time 3347000 6694.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45815e+03 2.45538e+04 1.78005e+04 2.02846e+02 3.48434e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59747e+04 -2.31106e+03 -2.59250e+05 6.02547e+02 -1.44485e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56861e+04 -8.87985e+04 3.88464e+04 2.98064e+02 -2.51484e+02 Constr. rmsd 3.24458e-06 DD step 3347999 vol min/aver 0.342 load imb.: force 11.4% pme mesh/force 1.141 Step Time 3348000 6696.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53652e+03 2.43475e+04 1.79029e+04 1.67466e+02 3.51159e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58824e+04 -2.28526e+03 -2.59330e+05 6.15567e+02 -1.44651e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57316e+04 -8.89198e+04 3.89569e+04 2.98308e+02 9.31139e+01 Constr. rmsd 3.03585e-06 DD step 3348999 vol min/aver 0.334 load imb.: force 8.5% pme mesh/force 1.104 Step Time 3349000 6698.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49942e+03 2.43322e+04 1.81229e+04 1.76674e+02 3.51414e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59536e+04 -2.00692e+03 -2.59445e+05 6.12237e+02 -1.44241e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56193e+04 -8.86213e+04 3.90235e+04 2.97706e+02 -5.48976e+01 Constr. rmsd 3.11068e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3349999 vol min/aver 0.331! load imb.: force 11.3% pme mesh/force 1.095 Step Time 3350000 6700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44847e+03 2.43541e+04 1.79064e+04 1.48119e+02 3.40261e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58974e+04 -2.34717e+03 -2.58581e+05 5.95812e+02 -1.44175e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52574e+04 -8.89180e+04 3.89840e+04 2.95769e+02 9.94307e+00 Constr. rmsd 2.99689e-06 DD step 3350999 vol min/aver 0.353 load imb.: force 9.6% pme mesh/force 1.108 Step Time 3351000 6702.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38157e+03 2.42658e+04 1.80043e+04 2.05847e+02 3.38020e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59024e+04 -2.65175e+03 -2.58991e+05 5.98916e+02 -1.44904e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52078e+04 -8.96962e+04 3.88904e+04 2.95504e+02 -4.38254e+01 Constr. rmsd 3.01322e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3351999 vol min/aver 0.344! load imb.: force 13.1% pme mesh/force 1.125 Step Time 3352000 6704.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52608e+03 2.43942e+04 1.79365e+04 2.37531e+02 3.53297e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62480e+04 -2.85245e+03 -2.58372e+05 6.17351e+02 -1.43732e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59781e+04 -8.77541e+04 3.89833e+04 2.99627e+02 8.86732e+01 Constr. rmsd 3.03607e-06 DD step 3352999 vol min/aver 0.315 load imb.: force 11.0% pme mesh/force 1.111 Step Time 3353000 6706.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61094e+03 2.43378e+04 1.79128e+04 1.66313e+02 3.38668e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56237e+04 -3.11603e+03 -2.57545e+05 6.35298e+02 -1.43987e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57119e+04 -8.82755e+04 3.90659e+04 2.98202e+02 -4.52438e+02 Constr. rmsd 3.15776e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3353999 vol min/aver 0.319! load imb.: force 10.9% pme mesh/force 1.074 Step Time 3354000 6708.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34551e+03 2.40070e+04 1.81680e+04 1.98289e+02 3.36163e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58183e+04 -1.96496e+03 -2.59595e+05 5.65632e+02 -1.45095e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53477e+04 -8.97475e+04 3.89960e+04 2.96253e+02 -2.28990e+01 Constr. rmsd 3.01370e-06 DD step 3354999 vol min/aver 0.330 load imb.: force 9.9% pme mesh/force 1.061 Step Time 3355000 6710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30689e+03 2.47250e+04 1.80057e+04 1.77177e+02 3.50610e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56342e+04 -1.89843e+03 -2.59295e+05 6.21929e+02 -1.44217e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49583e+04 -8.92583e+04 3.91972e+04 2.94169e+02 6.63391e+02 Constr. rmsd 2.89800e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 3355999 vol min/aver 0.346! load imb.: force 9.7% pme mesh/force 1.091 Step Time 3356000 6712.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49199e+03 2.48236e+04 1.78964e+04 2.30324e+02 3.43204e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59185e+04 -2.95738e+03 -2.58340e+05 5.99765e+02 -1.43904e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50762e+04 -8.88282e+04 3.92429e+04 2.94799e+02 -2.14600e+02 Constr. rmsd 3.09825e-06 DD step 3356999 vol min/aver 0.353 load imb.: force 10.2% pme mesh/force 1.080 Step Time 3357000 6714.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47849e+03 2.42295e+04 1.78651e+04 1.71586e+02 3.50398e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61231e+04 -2.72479e+03 -2.59062e+05 5.98394e+02 -1.44817e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60986e+04 -8.87181e+04 3.93729e+04 3.00272e+02 -3.42430e+01 Constr. rmsd 3.00168e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3357999 vol min/aver 0.368! load imb.: force 9.1% pme mesh/force 1.109 Step Time 3358000 6716.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28750e+03 2.46780e+04 1.80734e+04 1.78846e+02 3.48356e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59330e+04 -2.20259e+03 -2.58980e+05 6.28769e+02 -1.43919e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55146e+04 -8.84048e+04 3.93618e+04 2.97146e+02 5.39892e+02 Constr. rmsd 3.03605e-06 DD step 3358999 vol min/aver 0.347 load imb.: force 8.2% pme mesh/force 1.083 Step Time 3359000 6718.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48893e+03 2.42186e+04 1.78763e+04 1.71664e+02 3.48318e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59898e+04 -2.89691e+03 -2.58737e+05 6.13028e+02 -1.44792e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56366e+04 -8.91557e+04 3.93579e+04 2.97799e+02 3.60120e+02 Constr. rmsd 3.08277e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3359999 vol min/aver 0.350! load imb.: force 11.3% pme mesh/force 1.086 Step Time 3360000 6720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49274e+03 2.45205e+04 1.78810e+04 1.55358e+02 3.45853e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58400e+04 -2.33858e+03 -2.58828e+05 5.92207e+02 -1.44226e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47982e+04 -8.94280e+04 3.94406e+04 2.93312e+02 4.40109e+02 Constr. rmsd 3.06058e-06 DD step 3360999 vol min/aver 0.355 load imb.: force 9.5% pme mesh/force 1.120 Step Time 3361000 6722.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45318e+03 2.43813e+04 1.79906e+04 1.89043e+02 3.50035e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58352e+04 -2.57338e+03 -2.58642e+05 5.74597e+02 -1.44291e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56814e+04 -8.86098e+04 3.94538e+04 2.98039e+02 8.60824e+01 Constr. rmsd 3.04561e-06 DD step 3361999 vol min/aver 0.369 load imb.: force 10.0% pme mesh/force 1.133 Step Time 3362000 6724.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36694e+03 2.43286e+04 1.79233e+04 1.76737e+02 3.45016e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59854e+04 -1.62332e+03 -2.59517e+05 6.59387e+02 -1.44250e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56868e+04 -8.85630e+04 3.94872e+04 2.98068e+02 4.27738e+02 Constr. rmsd 3.08385e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3362999 vol min/aver 0.352! load imb.: force 12.5% pme mesh/force 1.105 Step Time 3363000 6726.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47509e+03 2.46723e+04 1.80160e+04 1.58868e+02 3.43845e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58362e+04 -2.53289e+03 -2.58412e+05 6.09032e+02 -1.43739e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50009e+04 -8.87381e+04 3.94425e+04 2.94397e+02 -9.98001e+01 Constr. rmsd 3.07633e-06 DD step 3363999 vol min/aver 0.321 load imb.: force 8.7% pme mesh/force 1.090 Step Time 3364000 6728.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49566e+03 2.41223e+04 1.80758e+04 1.77981e+02 3.39496e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54824e+04 -2.34986e+03 -2.59184e+05 6.07057e+02 -1.45178e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60515e+04 -8.91261e+04 3.95299e+04 3.00020e+02 7.52100e+01 Constr. rmsd 3.05914e-06 DD step 3364999 vol min/aver 0.332 load imb.: force 9.5% pme mesh/force 1.088 Step Time 3365000 6730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36141e+03 2.45875e+04 1.81305e+04 1.78953e+02 3.41942e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57894e+04 -1.90229e+03 -2.59100e+05 6.41289e+02 -1.43894e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47797e+04 -8.91141e+04 3.94586e+04 2.93212e+02 4.60903e+02 Constr. rmsd 2.99104e-06 DD step 3365999 vol min/aver 0.354 load imb.: force 7.7% pme mesh/force 1.078 Step Time 3366000 6732.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36938e+03 2.44133e+04 1.78435e+04 1.83208e+02 3.41862e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57788e+04 -2.54137e+03 -2.58926e+05 5.95366e+02 -1.44866e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53489e+04 -8.95166e+04 3.94461e+04 2.96259e+02 -9.16320e+01 Constr. rmsd 3.04800e-06 DD step 3366999 vol min/aver 0.352 load imb.: force 12.0% pme mesh/force 1.074 Step Time 3367000 6734.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41771e+03 2.41677e+04 1.77743e+04 1.99404e+02 3.38856e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60534e+04 -2.33424e+03 -2.59476e+05 6.31048e+02 -1.45178e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47553e+04 -9.04228e+04 3.96241e+04 2.93082e+02 -7.04952e+01 Constr. rmsd 3.11414e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3367999 vol min/aver 0.325! load imb.: force 10.5% pme mesh/force 1.099 Step Time 3368000 6736.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45292e+03 2.43528e+04 1.80081e+04 2.05569e+02 3.41400e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57494e+04 -2.64283e+03 -2.58451e+05 6.34375e+02 -1.44277e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53282e+04 -8.89486e+04 3.95732e+04 2.96148e+02 -2.26279e+02 Constr. rmsd 3.06473e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3368999 vol min/aver 0.337! load imb.: force 9.4% pme mesh/force 1.112 Step Time 3369000 6738.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60824e+03 2.44442e+04 1.81177e+04 1.58774e+02 3.49210e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55341e+04 -2.07997e+03 -2.58423e+05 6.20730e+02 -1.43527e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49780e+04 -8.85495e+04 3.95871e+04 2.94274e+02 2.12023e+02 Constr. rmsd 3.02306e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3369999 vol min/aver 0.325! load imb.: force 10.0% pme mesh/force 1.116 Step Time 3370000 6740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58109e+03 2.40779e+04 1.80358e+04 1.95795e+02 3.39058e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58040e+04 -1.69633e+03 -2.59163e+05 6.01454e+02 -1.44173e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56199e+04 -8.85528e+04 3.95656e+04 2.97710e+02 -2.31847e+01 Constr. rmsd 3.03393e-06 DD step 3370999 vol min/aver 0.358 load imb.: force 9.2% pme mesh/force 1.097 Step Time 3371000 6742.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65991e+03 2.42868e+04 1.80954e+04 1.78227e+02 3.54759e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60635e+04 -2.47127e+03 -2.58414e+05 6.21327e+02 -1.43433e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49507e+04 -8.84821e+04 3.96725e+04 2.94128e+02 -5.88487e+01 Constr. rmsd 2.86580e-06 DD step 3371999 vol min/aver 0.369 load imb.: force 9.4% pme mesh/force 1.108 Step Time 3372000 6744.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39633e+03 2.44836e+04 1.83161e+04 1.81984e+02 3.59278e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59494e+04 -2.01954e+03 -2.59135e+05 6.14462e+02 -1.43620e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49066e+04 -8.87133e+04 3.96312e+04 2.93892e+02 3.62093e+02 Constr. rmsd 2.97179e-06 DD step 3372999 vol min/aver 0.352 load imb.: force 8.5% pme mesh/force 1.142 Step Time 3373000 6746.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42735e+03 2.42497e+04 1.80341e+04 1.97435e+02 3.45589e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56302e+04 -2.71400e+03 -2.58139e+05 6.00471e+02 -1.44258e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51659e+04 -8.90918e+04 3.96782e+04 2.95280e+02 -3.49667e+02 Constr. rmsd 3.01552e-06 DD step 3373999 vol min/aver 0.353 load imb.: force 12.8% pme mesh/force 1.087 Step Time 3374000 6748.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45117e+03 2.40177e+04 1.81103e+04 1.99227e+02 3.56229e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57955e+04 -2.22160e+03 -2.59236e+05 6.02241e+02 -1.44719e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56211e+04 -8.90979e+04 3.97458e+04 2.97716e+02 1.53771e+02 Constr. rmsd 2.98719e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3374999 vol min/aver 0.348! load imb.: force 8.4% pme mesh/force 1.104 Step Time 3375000 6750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48090e+03 2.42964e+04 1.81635e+04 1.98923e+02 3.52236e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57286e+04 -2.58611e+03 -2.58249e+05 6.24648e+02 -1.43819e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52220e+04 -8.85974e+04 3.98017e+04 2.95580e+02 -1.17098e+02 Constr. rmsd 2.86060e-06 DD step 3375999 vol min/aver 0.344 load imb.: force 10.9% pme mesh/force 1.104 Step Time 3376000 6752.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52587e+03 2.43874e+04 1.80126e+04 1.89385e+02 3.50666e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55655e+04 -2.04099e+03 -2.58559e+05 6.53972e+02 -1.43759e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62090e+04 -8.75502e+04 3.98814e+04 3.00863e+02 2.74814e+02 Constr. rmsd 3.27773e-06 DD step 3376999 vol min/aver 0.309 load imb.: force 11.0% pme mesh/force 1.137 Step Time 3377000 6754.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41735e+03 2.43611e+04 1.79269e+04 2.22899e+02 3.36729e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56545e+04 -1.45783e+03 -2.59420e+05 5.86414e+02 -1.44341e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54691e+04 -8.88724e+04 3.97659e+04 2.96903e+02 1.42937e+02 Constr. rmsd 3.03609e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3377999 vol min/aver 0.335! load imb.: force 9.2% pme mesh/force 1.141 Step Time 3378000 6756.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31976e+03 2.39644e+04 1.80241e+04 1.52096e+02 3.34129e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56858e+04 -2.51074e+03 -2.59012e+05 6.42468e+02 -1.45393e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47424e+04 -9.06510e+04 4.00303e+04 2.93013e+02 -1.91389e+02 Constr. rmsd 2.94573e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3378999 vol min/aver 0.333! load imb.: force 10.0% pme mesh/force 1.159 Step Time 3379000 6758.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34365e+03 2.43124e+04 1.79596e+04 2.09776e+02 3.39516e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57731e+04 -1.99335e+03 -2.59610e+05 5.99174e+02 -1.45010e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54175e+04 -8.95926e+04 4.00188e+04 2.96626e+02 -6.89077e+01 Constr. rmsd 3.02933e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 3379999 vol min/aver 0.335! load imb.: force 8.4% pme mesh/force 1.106 Step Time 3380000 6760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41177e+03 2.39787e+04 1.79367e+04 1.75705e+02 3.40727e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60063e+04 -2.17867e+03 -2.59049e+05 5.96985e+02 -1.44715e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53510e+04 -8.93636e+04 4.00429e+04 2.96270e+02 1.45457e+02 Constr. rmsd 2.97609e-06 DD step 3380999 vol min/aver 0.334 load imb.: force 8.1% pme mesh/force 1.087 Step Time 3381000 6762.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59013e+03 2.47495e+04 1.80473e+04 2.11381e+02 3.49244e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55867e+04 -2.76831e+03 -2.57603e+05 6.82368e+02 -1.43011e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55900e+04 -8.74212e+04 4.00305e+04 2.97550e+02 1.43439e+02 Constr. rmsd 3.01803e-06 DD step 3381999 vol min/aver 0.365 load imb.: force 12.1% pme mesh/force 1.133 Step Time 3382000 6764.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50518e+03 2.43813e+04 1.79253e+04 2.28998e+02 3.40240e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59491e+04 -2.28231e+03 -2.58713e+05 6.12166e+02 -1.43991e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61562e+04 -8.78344e+04 3.99425e+04 3.00580e+02 6.04718e+00 Constr. rmsd 2.92534e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3382999 vol min/aver 0.362! load imb.: force 9.7% pme mesh/force 1.117 Step Time 3383000 6766.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43460e+03 2.41672e+04 1.79033e+04 1.91242e+02 3.38670e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57465e+04 -2.66573e+03 -2.58183e+05 6.16028e+02 -1.44404e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54074e+04 -8.89961e+04 4.00260e+04 2.96572e+02 2.50482e+02 Constr. rmsd 3.00028e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3383999 vol min/aver 0.370! load imb.: force 9.8% pme mesh/force 1.131 Step Time 3384000 6768.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47415e+03 2.43926e+04 1.79296e+04 1.89975e+02 3.47177e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60154e+04 -2.28418e+03 -2.58678e+05 6.26403e+02 -1.43862e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54341e+04 -8.84280e+04 4.01036e+04 2.96715e+02 -1.48228e+02 Constr. rmsd 3.08065e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3384999 vol min/aver 0.356! load imb.: force 9.4% pme mesh/force 1.143 Step Time 3385000 6770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38247e+03 2.45992e+04 1.79234e+04 1.97012e+02 3.28239e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58320e+04 -2.35518e+03 -2.57994e+05 5.49403e+02 -1.43584e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53432e+04 -8.82406e+04 4.01489e+04 2.96228e+02 3.42841e+02 Constr. rmsd 3.05815e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3385999 vol min/aver 0.355! load imb.: force 9.4% pme mesh/force 1.139 Step Time 3386000 6772.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55078e+03 2.44416e+04 1.79022e+04 1.94939e+02 3.44354e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59738e+04 -1.69848e+03 -2.58936e+05 6.18578e+02 -1.43509e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52432e+04 -8.82654e+04 4.01331e+04 2.95694e+02 2.07231e+01 Constr. rmsd 3.07824e-06 DD step 3386999 vol min/aver 0.356 load imb.: force 11.6% pme mesh/force 1.111 Step Time 3387000 6774.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50046e+03 2.47008e+04 1.78422e+04 1.47972e+02 3.50280e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59817e+04 -2.96406e+03 -2.57824e+05 6.18269e+02 -1.43494e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56307e+04 -8.78633e+04 4.01853e+04 2.97767e+02 -3.72564e+02 Constr. rmsd 2.94595e-06 DD step 3387999 vol min/aver 0.381 load imb.: force 10.7% pme mesh/force 1.173 Step Time 3388000 6776.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63536e+03 2.48887e+04 1.80493e+04 1.71057e+02 3.41193e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59410e+04 -2.07152e+03 -2.59012e+05 6.48686e+02 -1.43337e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64010e+04 -8.69363e+04 4.02646e+04 3.01890e+02 -2.10375e+02 Constr. rmsd 3.12427e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3388999 vol min/aver 0.349! load imb.: force 8.3% pme mesh/force 1.135 Step Time 3389000 6778.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44819e+03 2.46990e+04 1.76866e+04 1.81769e+02 3.46676e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59329e+04 -1.67825e+03 -2.58914e+05 5.88701e+02 -1.43588e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60413e+04 -8.75472e+04 4.03705e+04 2.99965e+02 5.26790e+02 Constr. rmsd 3.13385e-06 DD step 3389999 vol min/aver 0.360 load imb.: force 9.2% pme mesh/force 1.100 Step Time 3390000 6780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56339e+03 2.45048e+04 1.78477e+04 1.90008e+02 3.52521e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60135e+04 -2.38029e+03 -2.59096e+05 6.42786e+02 -1.44189e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58884e+04 -8.83006e+04 4.05252e+04 2.99147e+02 2.29295e+02 Constr. rmsd 2.96705e-06 DD step 3390999 vol min/aver 0.331 load imb.: force 11.7% pme mesh/force 1.145 Step Time 3391000 6782.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47459e+03 2.44766e+04 1.77967e+04 2.38586e+02 3.37873e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57343e+04 -2.28924e+03 -2.58995e+05 6.18391e+02 -1.44566e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53137e+04 -8.92524e+04 4.04141e+04 2.96071e+02 -2.64905e+02 Constr. rmsd 3.01839e-06 DD step 3391999 vol min/aver 0.341 load imb.: force 10.2% pme mesh/force 1.080 Step Time 3392000 6784.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45472e+03 2.38533e+04 1.79925e+04 1.84831e+02 3.57864e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57869e+04 -2.11003e+03 -2.59331e+05 6.62232e+02 -1.44928e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48967e+04 -9.00312e+04 4.04328e+04 2.93839e+02 -6.38754e+01 Constr. rmsd 3.00451e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3392999 vol min/aver 0.338! load imb.: force 11.5% pme mesh/force 1.111 Step Time 3393000 6786.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51484e+03 2.42214e+04 1.78484e+04 1.88080e+02 3.53470e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59105e+04 -2.25367e+03 -2.59096e+05 5.99459e+02 -1.44532e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54929e+04 -8.90392e+04 4.05308e+04 2.97030e+02 4.19609e+01 Constr. rmsd 3.01063e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3393999 vol min/aver 0.333! load imb.: force 8.2% pme mesh/force 1.150 Step Time 3394000 6788.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37303e+03 2.46074e+04 1.79881e+04 2.14745e+02 3.40446e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56529e+04 -2.51148e+03 -2.58746e+05 6.09034e+02 -1.44408e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52153e+04 -8.91924e+04 4.05647e+04 2.95544e+02 -5.02753e+00 Constr. rmsd 2.90028e-06 DD step 3394999 vol min/aver 0.335 load imb.: force 10.4% pme mesh/force 1.148 Step Time 3395000 6790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44394e+03 2.43876e+04 1.80032e+04 1.94994e+02 3.47505e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59518e+04 -2.31892e+03 -2.59091e+05 5.97510e+02 -1.44356e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57676e+04 -8.85880e+04 4.05821e+04 2.98500e+02 3.72885e+02 Constr. rmsd 3.08609e-06 DD step 3395999 vol min/aver 0.324 load imb.: force 8.5% pme mesh/force 1.126 Step Time 3396000 6792.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59130e+03 2.42247e+04 1.79222e+04 1.90411e+02 3.38333e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57541e+04 -2.12756e+03 -2.58593e+05 6.27099e+02 -1.44028e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56995e+04 -8.83284e+04 4.05915e+04 2.98136e+02 -5.52206e+01 Constr. rmsd 3.11199e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3396999 vol min/aver 0.320! load imb.: force 10.3% pme mesh/force 1.134 Step Time 3397000 6794.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48525e+03 2.42975e+04 1.79248e+04 1.75186e+02 3.48323e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59565e+04 -1.60950e+03 -2.60260e+05 5.80187e+02 -1.44967e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52905e+04 -8.96768e+04 4.06576e+04 2.95947e+02 2.33996e+02 Constr. rmsd 2.96714e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3397999 vol min/aver 0.301! load imb.: force 11.3% pme mesh/force 1.083 Step Time 3398000 6796.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51803e+03 2.48169e+04 1.80819e+04 1.89365e+02 3.36208e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55438e+04 -2.72587e+03 -2.58035e+05 6.19055e+02 -1.43630e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52632e+04 -8.83668e+04 4.07792e+04 2.95800e+02 -6.87225e+00 Constr. rmsd 2.99078e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3398999 vol min/aver 0.295! load imb.: force 10.7% pme mesh/force 1.121 Step Time 3399000 6798.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45210e+03 2.43812e+04 1.80093e+04 1.79819e+02 3.34224e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57850e+04 -2.74869e+03 -2.57883e+05 6.27046e+02 -1.43855e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57136e+04 -8.81417e+04 4.06648e+04 2.98211e+02 -5.08921e+02 Constr. rmsd 3.10437e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3399999 vol min/aver 0.284! load imb.: force 12.6% pme mesh/force 1.104 Step Time 3400000 6800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61944e+03 2.47642e+04 1.77492e+04 1.79095e+02 3.51421e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59378e+04 -2.50585e+03 -2.58615e+05 5.93224e+02 -1.43764e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53551e+04 -8.84086e+04 4.07627e+04 2.96293e+02 4.13132e+02 Constr. rmsd 2.92211e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3400999 vol min/aver 0.319! load imb.: force 10.9% pme mesh/force 1.186 Step Time 3401000 6802.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60523e+03 2.43612e+04 1.77520e+04 1.75781e+02 3.39844e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58814e+04 -2.13229e+03 -2.59040e+05 5.82517e+02 -1.44415e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51243e+04 -8.92909e+04 4.08088e+04 2.95057e+02 2.20856e+02 Constr. rmsd 3.13034e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3401999 vol min/aver 0.311! load imb.: force 10.2% pme mesh/force 1.078 Step Time 3402000 6804.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55908e+03 2.41999e+04 1.77821e+04 1.69579e+02 3.45965e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57887e+04 -1.83084e+03 -2.59602e+05 6.14923e+02 -1.44859e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50348e+04 -8.98237e+04 4.09049e+04 2.94578e+02 6.42462e+00 Constr. rmsd 3.07560e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3402999 vol min/aver 0.323! load imb.: force 12.7% pme mesh/force 1.099 Step Time 3403000 6806.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46788e+03 2.44132e+04 1.80293e+04 1.49036e+02 3.43858e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57158e+04 -3.28698e+03 -2.58130e+05 6.32448e+02 -1.44571e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51521e+04 -8.94191e+04 4.09432e+04 2.95206e+02 -3.83056e+02 Constr. rmsd 2.90740e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3403999 vol min/aver 0.309! load imb.: force 13.0% pme mesh/force 1.115 Step Time 3404000 6808.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28680e+03 2.45740e+04 1.79130e+04 2.07619e+02 3.37108e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56925e+04 -2.60747e+03 -2.58677e+05 6.79015e+02 -1.44560e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56730e+04 -8.88871e+04 4.09146e+04 2.97994e+02 3.73380e+01 Constr. rmsd 2.85691e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3404999 vol min/aver 0.309! load imb.: force 11.9% pme mesh/force 1.112 Step Time 3405000 6810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35814e+03 2.42418e+04 1.79949e+04 2.07747e+02 3.52057e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55897e+04 -2.28887e+03 -2.58406e+05 5.76005e+02 -1.44206e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57325e+04 -8.84734e+04 4.07966e+04 2.98312e+02 -4.27271e+01 Constr. rmsd 3.08055e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3405999 vol min/aver 0.295! load imb.: force 10.6% pme mesh/force 1.081 Step Time 3406000 6812.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54502e+03 2.44657e+04 1.78667e+04 1.86122e+02 3.45118e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56378e+04 -2.63609e+03 -2.58202e+05 6.29935e+02 -1.44055e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54858e+04 -8.85697e+04 4.08672e+04 2.96992e+02 -1.17993e+02 Constr. rmsd 3.04462e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3406999 vol min/aver 0.306! load imb.: force 8.7% pme mesh/force 1.151 Step Time 3407000 6814.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52475e+03 2.46991e+04 1.78373e+04 2.08355e+02 3.36535e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56272e+04 -2.30166e+03 -2.58226e+05 6.32121e+02 -1.43633e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52905e+04 -8.83427e+04 4.09601e+04 2.95947e+02 2.63601e+02 Constr. rmsd 2.98804e-06 DD step 3407999 vol min/aver 0.292 load imb.: force 10.0% pme mesh/force 1.108 Step Time 3408000 6816.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42718e+03 2.45031e+04 1.79423e+04 2.27969e+02 3.42505e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58799e+04 -2.14884e+03 -2.59582e+05 6.50651e+02 -1.44674e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59632e+04 -8.87109e+04 4.09970e+04 2.99547e+02 9.32454e+01 Constr. rmsd 3.00909e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3408999 vol min/aver 0.314! load imb.: force 9.1% pme mesh/force 1.129 Step Time 3409000 6818.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47593e+03 2.42936e+04 1.77810e+04 1.92288e+02 3.49403e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58596e+04 -2.48423e+03 -2.59268e+05 6.11836e+02 -1.45044e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44271e+04 -9.06167e+04 4.11142e+04 2.91325e+02 -1.05102e+02 Constr. rmsd 2.96690e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3409999 vol min/aver 0.333! load imb.: force 9.6% pme mesh/force 1.121 Step Time 3410000 6820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37025e+03 2.42452e+04 1.78637e+04 1.71898e+02 3.47095e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57744e+04 -1.72441e+03 -2.59966e+05 5.94284e+02 -1.45200e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45878e+04 -9.06122e+04 4.11560e+04 2.92185e+02 9.61891e+01 Constr. rmsd 2.97527e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3410999 vol min/aver 0.344! load imb.: force 11.2% pme mesh/force 1.109 Step Time 3411000 6822.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38886e+03 2.44929e+04 1.79705e+04 2.14694e+02 3.48037e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57766e+04 -2.30133e+03 -2.58697e+05 6.09245e+02 -1.44065e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52089e+04 -8.88561e+04 4.11152e+04 2.95510e+02 1.02493e+02 Constr. rmsd 3.01838e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3411999 vol min/aver 0.334! load imb.: force 9.9% pme mesh/force 1.088 Step Time 3412000 6824.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56154e+03 2.41980e+04 1.80804e+04 1.90860e+02 3.50000e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58066e+04 -2.59059e+03 -2.58771e+05 6.61258e+02 -1.44363e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58278e+04 -8.85350e+04 4.12041e+04 2.98823e+02 -1.57774e+02 Constr. rmsd 3.04185e-06 DD step 3412999 vol min/aver 0.329 load imb.: force 9.2% pme mesh/force 1.123 Step Time 3413000 6826.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59590e+03 2.40668e+04 1.79607e+04 1.67156e+02 3.41536e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59914e+04 -3.11660e+03 -2.57896e+05 6.33631e+02 -1.44181e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48589e+04 -8.93224e+04 4.12406e+04 2.93636e+02 -3.32035e+02 Constr. rmsd 3.05924e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3413999 vol min/aver 0.329! load imb.: force 9.3% pme mesh/force 1.088 Step Time 3414000 6828.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44020e+03 2.41538e+04 1.79766e+04 1.72436e+02 3.44911e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58388e+04 -2.56532e+03 -2.59227e+05 6.13551e+02 -1.45147e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48021e+04 -9.03453e+04 4.14356e+04 2.93332e+02 2.72559e+02 Constr. rmsd 2.87138e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3414999 vol min/aver 0.311! load imb.: force 9.5% pme mesh/force 1.122 Step Time 3415000 6830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38830e+03 2.39817e+04 1.80753e+04 1.77962e+02 3.48485e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60388e+04 -2.08829e+03 -2.60437e+05 6.16566e+02 -1.45762e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46796e+04 -9.10827e+04 4.14260e+04 2.92677e+02 1.54629e+02 Constr. rmsd 2.88687e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3415999 vol min/aver 0.325! load imb.: force 8.2% pme mesh/force 1.090 Step Time 3416000 6832.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41997e+03 2.42204e+04 1.77979e+04 2.10801e+02 3.29150e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57598e+04 -2.52103e+03 -2.60106e+05 5.82278e+02 -1.46345e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45320e+04 -9.18127e+04 4.15126e+04 2.91886e+02 -5.15478e+02 Constr. rmsd 2.92716e-06 DD step 3416999 vol min/aver 0.335 load imb.: force 11.4% pme mesh/force 1.116 Step Time 3417000 6834.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43311e+03 2.40739e+04 1.78615e+04 2.35377e+02 3.34166e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56445e+04 -1.61899e+03 -2.60223e+05 5.96810e+02 -1.45655e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48001e+04 -9.08551e+04 4.16092e+04 2.93321e+02 3.34431e+02 Constr. rmsd 2.92463e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3417999 vol min/aver 0.311! load imb.: force 8.3% pme mesh/force 1.120 Step Time 3418000 6836.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44687e+03 2.46869e+04 1.77476e+04 1.82614e+02 3.50372e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60125e+04 -2.28317e+03 -2.59315e+05 6.05812e+02 -1.44412e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55625e+04 -8.88496e+04 4.15780e+04 2.97402e+02 4.43465e+02 Constr. rmsd 3.06281e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3418999 vol min/aver 0.345! load imb.: force 10.4% pme mesh/force 1.118 Step Time 3419000 6838.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54468e+03 2.39058e+04 1.78408e+04 2.14860e+02 3.50020e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59377e+04 -2.55953e+03 -2.59491e+05 6.49197e+02 -1.45457e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56186e+04 -8.98388e+04 4.16018e+04 2.97702e+02 2.26215e+02 Constr. rmsd 2.93750e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3419999 vol min/aver 0.321! load imb.: force 11.8% pme mesh/force 1.121 Step Time 3420000 6840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54767e+03 2.42429e+04 1.80387e+04 1.90599e+02 3.36556e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58552e+04 -2.34482e+03 -2.59943e+05 5.92440e+02 -1.45455e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50422e+04 -9.04127e+04 4.17161e+04 2.94617e+02 -1.81358e+02 Constr. rmsd 2.90286e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3420999 vol min/aver 0.324! load imb.: force 10.3% pme mesh/force 1.115 Step Time 3421000 6842.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35444e+03 2.42431e+04 1.79987e+04 1.94485e+02 3.52175e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60431e+04 -2.07073e+03 -2.60045e+05 6.15825e+02 -1.45144e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48632e+04 -9.02811e+04 4.16933e+04 2.93659e+02 7.60216e+01 Constr. rmsd 2.94959e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3421999 vol min/aver 0.318! load imb.: force 9.7% pme mesh/force 1.152 Step Time 3422000 6844.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58878e+03 2.45093e+04 1.81623e+04 2.00140e+02 3.51535e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57461e+04 -2.36190e+03 -2.58862e+05 6.36992e+02 -1.43865e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55062e+04 -8.83585e+04 4.17714e+04 2.97101e+02 8.61204e+01 Constr. rmsd 3.01082e-06 DD step 3422999 vol min/aver 0.304 load imb.: force 12.4% pme mesh/force 1.089 Step Time 3423000 6846.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35643e+03 2.40858e+04 1.78850e+04 2.15549e+02 3.59638e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60385e+04 -2.44179e+03 -2.59376e+05 5.96789e+02 -1.45043e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51352e+04 -8.99081e+04 4.17934e+04 2.95115e+02 6.05224e+02 Constr. rmsd 2.96526e-06 DD step 3423999 vol min/aver 0.319 load imb.: force 9.7% pme mesh/force 1.174 Step Time 3424000 6848.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45809e+03 2.41435e+04 1.78850e+04 1.96358e+02 3.42631e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59343e+04 -2.52085e+03 -2.59006e+05 6.08645e+02 -1.44875e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47246e+04 -9.01505e+04 4.19048e+04 2.92917e+02 -1.36362e+02 Constr. rmsd 2.93046e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3424999 vol min/aver 0.329! load imb.: force 10.6% pme mesh/force 1.084 Step Time 3425000 6850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55274e+03 2.46132e+04 1.78177e+04 1.61627e+02 3.35979e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60237e+04 -2.34109e+03 -2.58740e+05 6.52403e+02 -1.43900e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51669e+04 -8.87328e+04 4.18194e+04 2.95285e+02 2.35706e+02 Constr. rmsd 2.99679e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3425999 vol min/aver 0.307! load imb.: force 7.5% pme mesh/force 1.152 Step Time 3426000 6852.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56145e+03 2.46466e+04 1.77693e+04 1.90591e+02 3.42124e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59787e+04 -2.05481e+03 -2.58972e+05 6.14018e+02 -1.43845e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55994e+04 -8.82453e+04 4.18711e+04 2.97600e+02 -1.07728e+02 Constr. rmsd 2.94394e-06 DD step 3426999 vol min/aver 0.291 load imb.: force 8.9% pme mesh/force 1.096 Step Time 3427000 6854.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58828e+03 2.46926e+04 1.78197e+04 2.10626e+02 3.44111e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61745e+04 -2.63277e+03 -2.57857e+05 6.01975e+02 -1.42961e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52185e+04 -8.77421e+04 4.18572e+04 2.95561e+02 2.25957e+02 Constr. rmsd 3.05988e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3427999 vol min/aver 0.306! load imb.: force 9.1% pme mesh/force 1.128 Step Time 3428000 6856.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40122e+03 2.42597e+04 1.79901e+04 1.75431e+02 3.49203e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59235e+04 -2.76974e+03 -2.58789e+05 5.71897e+02 -1.44745e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56549e+04 -8.90903e+04 4.18932e+04 2.97897e+02 -5.94347e+01 Constr. rmsd 3.10806e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 3428999 vol min/aver 0.300! load imb.: force 11.6% pme mesh/force 1.119 Step Time 3429000 6858.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41383e+03 2.44546e+04 1.79355e+04 1.75594e+02 3.47758e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60439e+04 -2.20468e+03 -2.58953e+05 6.50532e+02 -1.44006e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53972e+04 -8.86085e+04 4.18280e+04 2.96518e+02 1.30470e+02 Constr. rmsd 2.95099e-06 DD step 3429999 vol min/aver 0.310 load imb.: force 13.2% pme mesh/force 1.102 Step Time 3430000 6860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67369e+03 2.43367e+04 1.78103e+04 1.80240e+02 3.44116e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61674e+04 -2.44237e+03 -2.59674e+05 6.26659e+02 -1.44881e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57700e+04 -8.91106e+04 4.18756e+04 2.98513e+02 1.33722e+02 Constr. rmsd 3.03080e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3430999 vol min/aver 0.307! load imb.: force 9.9% pme mesh/force 1.154 Step Time 3431000 6862.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66984e+03 2.44779e+04 1.78406e+04 1.54035e+02 3.45305e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60890e+04 -2.37711e+03 -2.59364e+05 5.94672e+02 -1.44462e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55290e+04 -8.89326e+04 4.20964e+04 2.97223e+02 -1.07595e+02 Constr. rmsd 2.80523e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3431999 vol min/aver 0.313! load imb.: force 11.2% pme mesh/force 1.107 Step Time 3432000 6864.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51290e+03 2.42826e+04 1.79824e+04 1.99135e+02 3.42815e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59616e+04 -2.19347e+03 -2.59007e+05 5.91337e+02 -1.44242e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58847e+04 -8.83573e+04 4.19982e+04 2.99127e+02 1.68599e+02 Constr. rmsd 3.21235e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3432999 vol min/aver 0.310! load imb.: force 9.0% pme mesh/force 1.123 Step Time 3433000 6866.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43986e+03 2.42427e+04 1.76419e+04 1.84183e+02 3.31361e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56997e+04 -1.98053e+03 -2.59395e+05 6.07288e+02 -1.45247e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56891e+04 -8.95577e+04 4.21102e+04 2.98080e+02 -4.37662e+02 Constr. rmsd 3.09149e-06 DD step 3433999 vol min/aver 0.321 load imb.: force 13.8% pme mesh/force 1.145 Step Time 3434000 6868.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50594e+03 2.40919e+04 1.79229e+04 2.00090e+02 3.44931e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60679e+04 -2.22594e+03 -2.59153e+05 6.06951e+02 -1.44534e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55903e+04 -8.89440e+04 4.20121e+04 2.97551e+02 5.21950e+01 Constr. rmsd 3.13908e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3434999 vol min/aver 0.312! load imb.: force 11.0% pme mesh/force 1.137 Step Time 3435000 6870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52665e+03 2.44562e+04 1.80475e+04 1.70545e+02 3.41848e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59330e+04 -2.69707e+03 -2.58518e+05 6.26540e+02 -1.44036e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52975e+04 -8.87387e+04 4.19562e+04 2.95984e+02 -2.16268e+02 Constr. rmsd 3.22705e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3435999 vol min/aver 0.304! load imb.: force 13.4% pme mesh/force 1.128 Step Time 3436000 6872.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67693e+03 2.45085e+04 1.78438e+04 1.96792e+02 3.36102e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60552e+04 -2.49346e+03 -2.58544e+05 6.44820e+02 -1.43750e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55419e+04 -8.82080e+04 4.18688e+04 2.97292e+02 -5.27601e+02 Constr. rmsd 2.97265e-06 DD step 3436999 vol min/aver 0.309 load imb.: force 11.5% pme mesh/force 1.131 Step Time 3437000 6874.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39873e+03 2.42055e+04 1.80035e+04 1.79090e+02 3.42020e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60713e+04 -2.90733e+03 -2.58009e+05 6.01857e+02 -1.44036e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51130e+04 -8.89230e+04 4.20072e+04 2.94997e+02 -1.93767e+02 Constr. rmsd 2.95644e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3437999 vol min/aver 0.330! load imb.: force 14.6% pme mesh/force 1.160 Step Time 3438000 6876.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53704e+03 2.43194e+04 1.79531e+04 1.96521e+02 3.46911e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60022e+04 -2.64396e+03 -2.58792e+05 6.27284e+02 -1.44331e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55868e+04 -8.87444e+04 4.19736e+04 2.97532e+02 -3.60797e+02 Constr. rmsd 2.90663e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3438999 vol min/aver 0.316! load imb.: force 9.8% pme mesh/force 1.130 Step Time 3439000 6878.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58811e+03 2.45866e+04 1.79246e+04 1.81615e+02 3.41268e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58548e+04 -2.04464e+03 -2.58776e+05 6.33895e+02 -1.43638e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51794e+04 -8.84585e+04 4.20177e+04 2.95352e+02 -2.80882e+02 Constr. rmsd 2.98152e-06 DD step 3439999 vol min/aver 0.333 load imb.: force 9.6% pme mesh/force 1.191 Step Time 3440000 6880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45692e+03 2.44628e+04 1.79084e+04 1.65539e+02 3.36340e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56627e+04 -2.22048e+03 -2.58902e+05 6.40721e+02 -1.44462e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54892e+04 -8.89726e+04 4.20377e+04 2.97010e+02 -4.46625e+02 Constr. rmsd 2.96523e-06 DD step 3440999 vol min/aver 0.324 load imb.: force 8.3% pme mesh/force 1.144 Step Time 3441000 6882.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44144e+03 2.43270e+04 1.77799e+04 1.96487e+02 3.50898e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57646e+04 -2.13448e+03 -2.58858e+05 6.43961e+02 -1.44330e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48498e+04 -8.94804e+04 4.21887e+04 2.93588e+02 8.00096e+01 Constr. rmsd 2.96610e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3441999 vol min/aver 0.315! load imb.: force 8.7% pme mesh/force 1.150 Step Time 3442000 6884.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37197e+03 2.47578e+04 1.80533e+04 1.81882e+02 3.45022e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56651e+04 -2.36867e+03 -2.59065e+05 6.27207e+02 -1.44326e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55920e+04 -8.87343e+04 4.22658e+04 2.97561e+02 1.52295e+02 Constr. rmsd 3.06157e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3442999 vol min/aver 0.332! load imb.: force 10.3% pme mesh/force 1.124 Step Time 3443000 6886.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52181e+03 2.46356e+04 1.81466e+04 1.82830e+02 3.50584e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57613e+04 -2.07997e+03 -2.58888e+05 6.00422e+02 -1.43614e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56056e+04 -8.80084e+04 4.23121e+04 2.97633e+02 6.34249e+01 Constr. rmsd 2.97043e-06 DD step 3443999 vol min/aver 0.342 load imb.: force 8.4% pme mesh/force 1.151 Step Time 3444000 6888.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36208e+03 2.41780e+04 1.80993e+04 1.76044e+02 3.59090e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58118e+04 -1.74163e+03 -2.58916e+05 6.44408e+02 -1.43795e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54053e+04 -8.83901e+04 4.23070e+04 2.96561e+02 1.42284e+02 Constr. rmsd 2.94741e-06 DD step 3444999 vol min/aver 0.325 load imb.: force 10.2% pme mesh/force 1.163 Step Time 3445000 6890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54367e+03 2.46071e+04 1.79489e+04 1.98881e+02 3.49546e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57854e+04 -2.07834e+03 -2.58860e+05 6.46811e+02 -1.43712e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55773e+04 -8.81349e+04 4.23193e+04 2.97482e+02 3.30830e+02 Constr. rmsd 2.92177e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3445999 vol min/aver 0.320! load imb.: force 11.1% pme mesh/force 1.125 Step Time 3446000 6892.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62682e+03 2.45487e+04 1.80579e+04 1.81323e+02 3.45394e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59736e+04 -2.39998e+03 -2.58323e+05 5.68489e+02 -1.43312e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52245e+04 -8.80879e+04 4.24608e+04 2.95593e+02 2.92032e+02 Constr. rmsd 2.95408e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3446999 vol min/aver 0.326! load imb.: force 7.8% pme mesh/force 1.170 Step Time 3447000 6894.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44338e+03 2.46133e+04 1.79249e+04 1.65650e+02 3.57418e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58154e+04 -2.32921e+03 -2.59019e+05 6.01029e+02 -1.44211e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52920e+04 -8.89188e+04 4.25417e+04 2.95955e+02 1.54766e+02 Constr. rmsd 2.97819e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3447999 vol min/aver 0.324! load imb.: force 13.4% pme mesh/force 1.143 Step Time 3448000 6896.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50938e+03 2.45306e+04 1.78750e+04 1.86481e+02 3.44237e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57375e+04 -2.59825e+03 -2.58249e+05 6.23028e+02 -1.43943e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44076e+04 -8.95357e+04 4.25245e+04 2.91221e+02 3.56110e+01 Constr. rmsd 2.92190e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3448999 vol min/aver 0.329! load imb.: force 8.0% pme mesh/force 1.178 Step Time 3449000 6898.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53030e+03 2.39162e+04 1.79840e+04 1.92441e+02 3.32302e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55849e+04 -3.00528e+03 -2.58087e+05 5.55856e+02 -1.45006e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44656e+04 -9.05403e+04 4.26425e+04 2.91531e+02 -2.75901e+02 Constr. rmsd 2.87427e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 3449999 vol min/aver 0.328! load imb.: force 12.7% pme mesh/force 1.088 Step Time 3450000 6900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58159e+03 2.42462e+04 1.79601e+04 1.77368e+02 3.48971e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57163e+04 -2.35600e+03 -2.58587e+05 6.21307e+02 -1.44150e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49456e+04 -8.92049e+04 4.26605e+04 2.94101e+02 -5.58721e+01 Constr. rmsd 2.88104e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3450999 vol min/aver 0.334! load imb.: force 9.2% pme mesh/force 1.130 Step Time 3451000 6902.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41324e+03 2.43846e+04 1.78579e+04 1.73847e+02 3.45923e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58812e+04 -2.07029e+03 -2.59313e+05 6.38310e+02 -1.44575e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59155e+04 -8.86591e+04 4.26588e+04 2.99292e+02 6.02307e+02 Constr. rmsd 3.00061e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3451999 vol min/aver 0.347! load imb.: force 10.5% pme mesh/force 1.122 Step Time 3452000 6904.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61725e+03 2.46151e+04 1.80190e+04 2.06799e+02 3.57001e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58848e+04 -1.49142e+03 -2.59592e+05 6.20089e+02 -1.43551e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57317e+04 -8.78189e+04 4.27155e+04 2.98308e+02 3.74529e+02 Constr. rmsd 3.18317e-06 DD step 3452999 vol min/aver 0.332 load imb.: force 10.7% pme mesh/force 1.136 Step Time 3453000 6906.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50221e+03 2.40961e+04 1.78168e+04 1.89198e+02 3.50057e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61798e+04 -1.78648e+03 -2.59289e+05 6.19187e+02 -1.44171e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58361e+04 -8.83352e+04 4.28528e+04 2.98867e+02 5.44042e+02 Constr. rmsd 3.05898e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3453999 vol min/aver 0.324! load imb.: force 13.3% pme mesh/force 1.098 Step Time 3454000 6908.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37735e+03 2.43823e+04 1.78636e+04 2.44199e+02 3.49145e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61322e+04 -2.49664e+03 -2.58841e+05 6.44731e+02 -1.44202e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54813e+04 -8.87204e+04 4.27385e+04 2.96968e+02 2.60284e+02 Constr. rmsd 3.04960e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3454999 vol min/aver 0.311! load imb.: force 10.5% pme mesh/force 1.134 Step Time 3455000 6910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55405e+03 2.41312e+04 1.77774e+04 1.91730e+02 3.34321e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60737e+04 -2.66853e+03 -2.59305e+05 6.29294e+02 -1.45273e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51932e+04 -9.00797e+04 4.27575e+04 2.95425e+02 -2.88616e+02 Constr. rmsd 3.02449e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3455999 vol min/aver 0.318! load imb.: force 9.8% pme mesh/force 1.144 Step Time 3456000 6912.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51102e+03 2.42285e+04 1.80479e+04 2.01125e+02 3.53223e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61036e+04 -2.34521e+03 -2.59364e+05 5.99443e+02 -1.44485e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51162e+04 -8.93687e+04 4.28484e+04 2.95014e+02 -2.73037e+02 Constr. rmsd 2.98665e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 3456999 vol min/aver 0.316! load imb.: force 9.6% pme mesh/force 1.086 Step Time 3457000 6914.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49986e+03 2.40387e+04 1.78449e+04 1.86769e+02 3.44036e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57871e+04 -2.35116e+03 -2.60000e+05 5.95977e+02 -1.45958e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52489e+04 -9.07087e+04 4.30221e+04 2.95724e+02 -3.57721e+02 Constr. rmsd 3.06013e-06 DD step 3457999 vol min/aver 0.301 load imb.: force 9.9% pme mesh/force 1.137 Step Time 3458000 6916.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47224e+03 2.40966e+04 1.80332e+04 1.72999e+02 3.37916e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59234e+04 -1.97921e+03 -2.60143e+05 6.05975e+02 -1.45439e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49361e+04 -9.05026e+04 4.31382e+04 2.94050e+02 1.00123e+02 Constr. rmsd 3.02813e-06 DD step 3458999 vol min/aver 0.304 load imb.: force 8.8% pme mesh/force 1.141 Step Time 3459000 6918.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62066e+03 2.45606e+04 1.79871e+04 2.06923e+02 3.47445e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58900e+04 -2.19121e+03 -2.59410e+05 5.82810e+02 -1.44279e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47398e+04 -8.95388e+04 4.31397e+04 2.92999e+02 -2.12329e+02 Constr. rmsd 2.87643e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3459999 vol min/aver 0.313! load imb.: force 9.2% pme mesh/force 1.115 Step Time 3460000 6920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57168e+03 2.44059e+04 1.79003e+04 1.62335e+02 3.55929e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60206e+04 -2.11720e+03 -2.59660e+05 5.92852e+02 -1.44565e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55291e+04 -8.90355e+04 4.30806e+04 2.97224e+02 -4.74195e+01 Constr. rmsd 2.99978e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3460999 vol min/aver 0.319! load imb.: force 9.8% pme mesh/force 1.153 Step Time 3461000 6922.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40607e+03 2.45189e+04 1.79035e+04 1.87002e+02 3.46447e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58140e+04 -2.30481e+03 -2.58973e+05 6.68514e+02 -1.44315e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54818e+04 -8.88332e+04 4.30292e+04 2.96971e+02 4.05426e+02 Constr. rmsd 2.93763e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3461999 vol min/aver 0.331! load imb.: force 10.5% pme mesh/force 1.110 Step Time 3462000 6924.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31384e+03 2.45549e+04 1.78895e+04 1.73961e+02 3.44583e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59019e+04 -2.25612e+03 -2.59451e+05 6.37660e+02 -1.44789e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61418e+04 -8.86473e+04 4.31514e+04 3.00503e+02 2.97553e+02 Constr. rmsd 3.00858e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3462999 vol min/aver 0.333! load imb.: force 10.3% pme mesh/force 1.135 Step Time 3463000 6926.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46826e+03 2.40189e+04 1.79493e+04 2.03128e+02 3.33637e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58193e+04 -2.27264e+03 -2.58907e+05 6.02423e+02 -1.44782e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55849e+04 -8.91973e+04 4.30932e+04 2.97522e+02 -2.84162e+02 Constr. rmsd 3.09641e-06 DD step 3463999 vol min/aver 0.328 load imb.: force 8.7% pme mesh/force 1.113 Step Time 3464000 6928.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50243e+03 2.42292e+04 1.80899e+04 1.48451e+02 3.41794e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58888e+04 -1.76745e+03 -2.59892e+05 6.34480e+02 -1.44748e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47843e+04 -8.99636e+04 4.31674e+04 2.93237e+02 2.95836e+02 Constr. rmsd 2.99278e-06 DD step 3464999 vol min/aver 0.332 load imb.: force 8.4% pme mesh/force 1.119 Step Time 3465000 6930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47389e+03 2.45855e+04 1.80543e+04 1.59598e+02 3.39147e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59979e+04 -2.13894e+03 -2.58914e+05 6.30788e+02 -1.43759e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52798e+04 -8.84796e+04 4.32483e+04 2.95889e+02 2.37120e+02 Constr. rmsd 3.13727e-06 DD step 3465999 vol min/aver 0.334 load imb.: force 9.8% pme mesh/force 1.093 Step Time 3466000 6932.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43548e+03 2.44030e+04 1.80224e+04 1.70078e+02 3.42969e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56015e+04 -2.61890e+03 -2.58232e+05 5.87946e+02 -1.44201e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59419e+04 -8.82589e+04 4.33043e+04 2.99433e+02 4.23925e+01 Constr. rmsd 3.09718e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3466999 vol min/aver 0.326! load imb.: force 11.4% pme mesh/force 1.105 Step Time 3467000 6934.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35926e+03 2.44753e+04 1.80282e+04 2.02547e+02 3.56906e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59577e+04 -2.79467e+03 -2.58453e+05 5.91730e+02 -1.44064e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58636e+04 -8.82004e+04 4.33358e+04 2.99014e+02 3.68698e+01 Constr. rmsd 3.03223e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3467999 vol min/aver 0.329! load imb.: force 8.1% pme mesh/force 1.138 Step Time 3468000 6936.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.74948e+03 2.41071e+04 1.79364e+04 1.74989e+02 3.41057e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57005e+04 -1.29716e+03 -2.59977e+05 5.85278e+02 -1.44610e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48930e+04 -8.97167e+04 4.32897e+04 2.93819e+02 1.04276e+02 Constr. rmsd 2.95164e-06 DD step 3468999 vol min/aver 0.303 load imb.: force 11.6% pme mesh/force 1.126 Step Time 3469000 6938.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39192e+03 2.41350e+04 1.81133e+04 1.69734e+02 3.53260e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57597e+04 -1.64266e+03 -2.59215e+05 5.79623e+02 -1.44176e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48814e+04 -8.92945e+04 4.32473e+04 2.93757e+02 4.58180e+02 Constr. rmsd 2.91978e-06 DD step 3469999 vol min/aver 0.306 load imb.: force 11.4% pme mesh/force 1.143 Step Time 3470000 6940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42387e+03 2.45513e+04 1.79537e+04 1.92421e+02 3.55871e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57078e+04 -2.55035e+03 -2.57826e+05 6.18111e+02 -1.43371e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54730e+04 -8.78978e+04 4.31282e+04 2.96924e+02 -9.20749e+00 Constr. rmsd 3.00552e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3470999 vol min/aver 0.293! load imb.: force 10.3% pme mesh/force 1.110 Step Time 3471000 6942.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33544e+03 2.41039e+04 1.80178e+04 1.72293e+02 3.47347e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57420e+04 -1.95835e+03 -2.59367e+05 5.94503e+02 -1.44886e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47492e+04 -9.01370e+04 4.31822e+04 2.93049e+02 1.20120e+02 Constr. rmsd 2.78794e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3471999 vol min/aver 0.298! load imb.: force 11.5% pme mesh/force 1.127 Step Time 3472000 6944.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41093e+03 2.41417e+04 1.77903e+04 1.88934e+02 3.39890e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57094e+04 -2.51432e+03 -2.59121e+05 6.04152e+02 -1.45391e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47112e+04 -9.06793e+04 4.31988e+04 2.92846e+02 -2.60955e+02 Constr. rmsd 2.89058e-06 DD step 3472999 vol min/aver 0.304 load imb.: force 10.3% pme mesh/force 1.091 Step Time 3473000 6946.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38567e+03 2.41403e+04 1.79163e+04 1.80938e+02 3.49413e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57751e+04 -2.54143e+03 -2.59001e+05 6.09794e+02 -1.45040e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54372e+04 -8.96026e+04 4.33870e+04 2.96732e+02 -9.33334e+01 Constr. rmsd 3.00979e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3473999 vol min/aver 0.328! load imb.: force 9.5% pme mesh/force 1.149 Step Time 3474000 6948.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31030e+03 2.45983e+04 1.79993e+04 1.71878e+02 3.41577e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55950e+04 -2.20297e+03 -2.58476e+05 6.36044e+02 -1.43952e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53196e+04 -8.86327e+04 4.34830e+04 2.96102e+02 4.34413e+02 Constr. rmsd 2.95789e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3474999 vol min/aver 0.331! load imb.: force 11.9% pme mesh/force 1.145 Step Time 3475000 6950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38518e+03 2.45538e+04 1.79970e+04 1.77971e+02 3.51016e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56137e+04 -1.94696e+03 -2.58755e+05 6.12895e+02 -1.43851e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50641e+04 -8.87872e+04 4.34918e+04 2.94735e+02 7.36233e+02 Constr. rmsd 3.04048e-06 DD step 3475999 vol min/aver 0.332 load imb.: force 9.3% pme mesh/force 1.148 Step Time 3476000 6952.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39515e+03 2.44830e+04 1.81421e+04 2.14793e+02 3.51928e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58656e+04 -1.85800e+03 -2.59165e+05 6.63181e+02 -1.43740e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47761e+04 -8.89634e+04 4.36477e+04 2.93193e+02 3.71282e+02 Constr. rmsd 2.97744e-06 DD step 3476999 vol min/aver 0.333 load imb.: force 8.9% pme mesh/force 1.139 Step Time 3477000 6954.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41908e+03 2.42223e+04 1.77671e+04 1.78449e+02 3.32256e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57489e+04 -2.18844e+03 -2.58887e+05 6.43917e+02 -1.44773e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46757e+04 -9.00971e+04 4.35794e+04 2.92656e+02 -5.10602e+02 Constr. rmsd 2.86651e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3477999 vol min/aver 0.312! load imb.: force 10.9% pme mesh/force 1.140 Step Time 3478000 6956.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44105e+03 2.42821e+04 1.80347e+04 2.01392e+02 3.42613e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59279e+04 -2.82522e+03 -2.58450e+05 6.08972e+02 -1.44353e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57283e+04 -8.86248e+04 4.36517e+04 2.98290e+02 -3.97247e+02 Constr. rmsd 2.99374e-06 DD step 3478999 vol min/aver 0.329 load imb.: force 9.5% pme mesh/force 1.124 Step Time 3479000 6958.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55496e+03 2.41972e+04 1.79617e+04 1.49169e+02 3.47142e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56161e+04 -2.47995e+03 -2.58746e+05 5.96765e+02 -1.44679e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49442e+04 -8.97345e+04 4.36299e+04 2.94093e+02 -7.01722e+01 Constr. rmsd 2.92505e-06 DD step 3479999 vol min/aver 0.328 load imb.: force 8.8% pme mesh/force 1.116 Step Time 3480000 6960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31771e+03 2.43919e+04 1.80980e+04 1.94078e+02 3.40857e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57328e+04 -2.64053e+03 -2.58503e+05 6.59339e+02 -1.44341e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52522e+04 -8.90890e+04 4.37761e+04 2.95742e+02 5.66538e+01 Constr. rmsd 3.13035e-06 DD step 3480999 vol min/aver 0.309 load imb.: force 13.0% pme mesh/force 1.094 Step Time 3481000 6962.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40514e+03 2.40155e+04 1.79310e+04 1.74567e+02 3.42889e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55953e+04 -2.43899e+03 -2.58430e+05 6.51079e+02 -1.44668e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53428e+04 -8.93250e+04 4.37459e+04 2.96227e+02 -1.55779e+01 Constr. rmsd 2.98572e-06 DD step 3481999 vol min/aver 0.298 load imb.: force 11.9% pme mesh/force 1.062 Step Time 3482000 6964.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45298e+03 2.45671e+04 1.80118e+04 1.99586e+02 3.38589e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54270e+04 -2.61796e+03 -2.58102e+05 6.26547e+02 -1.44049e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49374e+04 -8.91113e+04 4.37762e+04 2.94056e+02 -3.94588e+02 Constr. rmsd 2.86323e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3482999 vol min/aver 0.318! load imb.: force 8.0% pme mesh/force 1.109 Step Time 3483000 6966.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57761e+03 2.44265e+04 1.79822e+04 2.01231e+02 3.43970e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55010e+04 -2.44638e+03 -2.58536e+05 6.34769e+02 -1.44220e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56760e+04 -8.85435e+04 4.37437e+04 2.98010e+02 -2.33974e+01 Constr. rmsd 3.12609e-06 DD step 3483999 vol min/aver 0.334 load imb.: force 10.8% pme mesh/force 1.120 Step Time 3484000 6968.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49920e+03 2.45456e+04 1.78472e+04 1.75953e+02 3.39302e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57863e+04 -2.45442e+03 -2.59200e+05 5.93691e+02 -1.44814e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56501e+04 -8.91638e+04 4.39312e+04 2.97871e+02 2.32553e+02 Constr. rmsd 3.02834e-06 DD step 3484999 vol min/aver 0.305 load imb.: force 11.1% pme mesh/force 1.121 Step Time 3485000 6970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65249e+03 2.44383e+04 1.79721e+04 1.92976e+02 3.36405e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54768e+04 -2.43142e+03 -2.58949e+05 6.17069e+02 -1.44667e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50618e+04 -8.96052e+04 4.38549e+04 2.94723e+02 -2.80503e+02 Constr. rmsd 2.94833e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3485999 vol min/aver 0.305! load imb.: force 12.9% pme mesh/force 1.095 Step Time 3486000 6972.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49950e+03 2.40935e+04 1.78684e+04 2.12448e+02 3.39489e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57498e+04 -2.67346e+03 -2.58995e+05 5.97812e+02 -1.45253e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50693e+04 -9.01833e+04 4.38275e+04 2.94763e+02 -5.57884e+02 Constr. rmsd 2.92065e-06 DD step 3486999 vol min/aver 0.303 load imb.: force 11.2% pme mesh/force 1.105 Step Time 3487000 6974.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55438e+03 2.42834e+04 1.78118e+04 2.10226e+02 3.39340e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57340e+04 -2.59451e+03 -2.58397e+05 5.94430e+02 -1.44410e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54617e+04 -8.89485e+04 4.38353e+04 2.96863e+02 -2.77823e+02 Constr. rmsd 3.01186e-06 DD step 3487999 vol min/aver 0.304 load imb.: force 10.8% pme mesh/force 1.127 Step Time 3488000 6976.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50853e+03 2.44491e+04 1.78521e+04 1.46246e+02 3.37670e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57147e+04 -1.96204e+03 -2.59392e+05 6.17330e+02 -1.44690e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47432e+04 -8.99464e+04 4.40625e+04 2.93017e+02 2.20215e+02 Constr. rmsd 2.88774e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3488999 vol min/aver 0.303! load imb.: force 10.6% pme mesh/force 1.076 Step Time 3489000 6978.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67090e+03 2.45641e+04 1.78621e+04 2.02130e+02 3.45773e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55765e+04 -2.26915e+03 -2.58853e+05 6.38313e+02 -1.44150e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48114e+04 -8.93391e+04 4.41360e+04 2.93382e+02 -1.06186e+02 Constr. rmsd 3.13274e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3489999 vol min/aver 0.297! load imb.: force 9.4% pme mesh/force 1.117 Step Time 3490000 6980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42419e+03 2.41928e+04 1.78196e+04 1.95916e+02 3.37381e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54537e+04 -2.43685e+03 -2.59088e+05 6.27122e+02 -1.45438e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47607e+04 -9.06771e+04 4.41921e+04 2.93111e+02 -3.75533e+02 Constr. rmsd 3.03921e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3490999 vol min/aver 0.289! load imb.: force 9.7% pme mesh/force 1.127 Step Time 3491000 6982.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56551e+03 2.46291e+04 1.77793e+04 1.84699e+02 3.40991e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55685e+04 -2.45477e+03 -2.58508e+05 6.13983e+02 -1.44212e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51329e+04 -8.90786e+04 4.40806e+04 2.95103e+02 1.95363e+02 Constr. rmsd 2.79177e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3491999 vol min/aver 0.301! load imb.: force 10.5% pme mesh/force 1.126 Step Time 3492000 6984.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51453e+03 2.44768e+04 1.79534e+04 1.77625e+02 3.39929e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56237e+04 -2.32938e+03 -2.58633e+05 5.94115e+02 -1.44223e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52627e+04 -8.89606e+04 4.41274e+04 2.95798e+02 -1.02250e+02 Constr. rmsd 2.95965e-06 DD step 3492999 vol min/aver 0.300 load imb.: force 10.7% pme mesh/force 1.132 Step Time 3493000 6986.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40104e+03 2.41962e+04 1.79783e+04 1.56420e+02 3.45890e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55598e+04 -2.23253e+03 -2.58773e+05 6.47557e+02 -1.44607e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48671e+04 -8.97399e+04 4.42140e+04 2.93680e+02 1.42732e+02 Constr. rmsd 2.95477e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3493999 vol min/aver 0.334! load imb.: force 8.2% pme mesh/force 1.114 Step Time 3494000 6988.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60406e+03 2.42297e+04 1.80323e+04 2.06457e+02 3.46389e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58648e+04 -2.52476e+03 -2.58614e+05 6.74967e+02 -1.44063e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49179e+04 -8.91450e+04 4.41877e+04 2.93952e+02 -1.37645e+02 Constr. rmsd 3.00053e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3494999 vol min/aver 0.302! load imb.: force 15.4% pme mesh/force 1.063 Step Time 3495000 6990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40802e+03 2.45482e+04 1.78664e+04 1.86906e+02 3.48264e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57766e+04 -2.11861e+03 -2.59003e+05 5.81582e+02 -1.44271e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49117e+04 -8.93598e+04 4.42137e+04 2.93919e+02 4.25866e+02 Constr. rmsd 3.02049e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3495999 vol min/aver 0.295! load imb.: force 9.7% pme mesh/force 1.122 Step Time 3496000 6992.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38840e+03 2.41979e+04 1.80104e+04 2.10215e+02 3.33143e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56111e+04 -1.31096e+03 -2.60569e+05 6.24130e+02 -1.45506e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60131e+04 -8.94931e+04 4.43541e+04 2.99814e+02 3.54418e+02 Constr. rmsd 3.01650e-06 DD step 3496999 vol min/aver 0.295 load imb.: force 10.2% pme mesh/force 1.119 Step Time 3497000 6994.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43405e+03 2.50220e+04 1.79105e+04 1.73019e+02 3.36692e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55517e+04 -1.71323e+03 -2.59411e+05 5.65435e+02 -1.44101e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57948e+04 -8.83062e+04 4.44830e+04 2.98646e+02 7.39211e+02 Constr. rmsd 2.92557e-06 DD step 3497999 vol min/aver 0.304 load imb.: force 16.4% pme mesh/force 1.126 Step Time 3498000 6996.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47324e+03 2.41685e+04 1.79560e+04 1.81955e+02 3.31713e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56337e+04 -2.63337e+03 -2.58601e+05 5.77589e+02 -1.44926e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57039e+04 -8.92222e+04 4.45025e+04 2.98160e+02 1.29804e+02 Constr. rmsd 3.16060e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3498999 vol min/aver 0.309! load imb.: force 10.5% pme mesh/force 1.114 Step Time 3499000 6998.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49730e+03 2.44473e+04 1.78196e+04 1.98324e+02 3.41698e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56521e+04 -2.42009e+03 -2.58614e+05 6.36446e+02 -1.44366e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52440e+04 -8.91221e+04 4.45234e+04 2.95698e+02 1.90128e+01 Constr. rmsd 3.10277e-06 DD step 3499999 vol min/aver 0.311 load imb.: force 9.7% pme mesh/force 1.133 Step Time 3500000 7000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58846e+03 2.41078e+04 1.80362e+04 1.75111e+02 3.48682e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55667e+04 -2.21454e+03 -2.58519e+05 6.34030e+02 -1.44138e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55683e+04 -8.85701e+04 4.45283e+04 2.97433e+02 4.90007e+01 Constr. rmsd 3.10271e-06 DD step 3500999 vol min/aver 0.319 load imb.: force 9.6% pme mesh/force 1.107 Step Time 3501000 7002.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42651e+03 2.43417e+04 1.79435e+04 1.85753e+02 3.37812e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56496e+04 -2.38387e+03 -2.58174e+05 6.09643e+02 -1.44023e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54466e+04 -8.85767e+04 4.44449e+04 2.96782e+02 -2.52510e+02 Constr. rmsd 2.97367e-06 DD step 3501999 vol min/aver 0.305 load imb.: force 10.3% pme mesh/force 1.069 Step Time 3502000 7004.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55787e+03 2.40876e+04 1.79213e+04 1.51334e+02 3.40018e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55725e+04 -2.25138e+03 -2.58996e+05 6.00914e+02 -1.44956e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50587e+04 -8.98972e+04 4.44424e+04 2.94706e+02 -3.48686e+02 Constr. rmsd 2.89597e-06 DD step 3502999 vol min/aver 0.288 load imb.: force 10.0% pme mesh/force 1.070 Step Time 3503000 7006.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.73367e+03 2.43985e+04 1.82143e+04 2.24410e+02 3.41209e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53590e+04 -2.45222e+03 -2.58191e+05 6.40759e+02 -1.43661e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55752e+04 -8.80856e+04 4.45060e+04 2.97470e+02 -3.40413e+02 Constr. rmsd 3.05682e-06 DD step 3503999 vol min/aver 0.297 load imb.: force 8.5% pme mesh/force 1.079 Step Time 3504000 7008.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51177e+03 2.46077e+04 1.82605e+04 2.03811e+02 3.38249e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53919e+04 -2.76881e+03 -2.58218e+05 6.36991e+02 -1.43992e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47205e+04 -8.92711e+04 4.46712e+04 2.92895e+02 -4.05503e+02 Constr. rmsd 2.95823e-06 DD step 3504999 vol min/aver 0.303 load imb.: force 8.8% pme mesh/force 1.081 Step Time 3505000 7010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40533e+03 2.41265e+04 1.81241e+04 1.96755e+02 3.54619e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56844e+04 -3.13399e+03 -2.57982e+05 5.86853e+02 -1.44446e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54258e+04 -8.90205e+04 4.46425e+04 2.96671e+02 -2.54809e+02 Constr. rmsd 2.93625e-06 DD step 3505999 vol min/aver 0.321 load imb.: force 10.0% pme mesh/force 1.097 Step Time 3506000 7012.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58536e+03 2.39720e+04 1.78865e+04 1.90464e+02 3.49619e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56974e+04 -2.39982e+03 -2.58748e+05 6.13686e+02 -1.44706e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52559e+04 -8.94503e+04 4.47208e+04 2.95762e+02 7.41306e+01 Constr. rmsd 2.97875e-06 DD step 3506999 vol min/aver 0.330 load imb.: force 9.2% pme mesh/force 1.095 Step Time 3507000 7014.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70389e+03 2.44017e+04 1.78944e+04 2.23165e+02 3.32113e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55576e+04 -2.54732e+03 -2.58261e+05 6.29866e+02 -1.44077e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50051e+04 -8.90714e+04 4.48579e+04 2.94419e+02 -7.80476e+01 Constr. rmsd 3.00231e-06 DD step 3507999 vol min/aver 0.328 load imb.: force 8.9% pme mesh/force 1.105 Step Time 3508000 7016.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49660e+03 2.41012e+04 1.78961e+04 1.92295e+02 3.49754e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60755e+04 -2.41481e+03 -2.59027e+05 5.86848e+02 -1.44596e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44642e+04 -9.01316e+04 4.48638e+04 2.91524e+02 4.31213e+01 Constr. rmsd 2.90027e-06 DD step 3508999 vol min/aver 0.320 load imb.: force 10.4% pme mesh/force 1.102 Step Time 3509000 7018.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50033e+03 2.43599e+04 1.81174e+04 1.74665e+02 3.54360e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57188e+04 -2.27542e+03 -2.59288e+05 5.98423e+02 -1.44550e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48959e+04 -8.96545e+04 4.47744e+04 2.93835e+02 -9.74460e+01 Constr. rmsd 2.95418e-06 DD step 3509999 vol min/aver 0.328 load imb.: force 11.7% pme mesh/force 1.087 Step Time 3510000 7020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54520e+03 2.42963e+04 1.80600e+04 1.60154e+02 3.42591e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56443e+04 -2.60279e+03 -2.59673e+05 6.35764e+02 -1.45508e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43364e+04 -9.11720e+04 4.48792e+04 2.90840e+02 -5.87929e+02 Constr. rmsd 2.98205e-06 DD step 3510999 vol min/aver 0.341 load imb.: force 9.9% pme mesh/force 1.134 Step Time 3511000 7022.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43333e+03 2.45292e+04 1.80088e+04 2.10482e+02 3.41670e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56965e+04 -2.07836e+03 -2.59785e+05 6.30895e+02 -1.44937e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46386e+04 -9.02988e+04 4.48745e+04 2.92457e+02 -3.51524e+02 Constr. rmsd 2.96296e-06 DD step 3511999 vol min/aver 0.327 load imb.: force 11.6% pme mesh/force 1.093 Step Time 3512000 7024.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50201e+03 2.45032e+04 1.80680e+04 1.93279e+02 3.43706e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55946e+04 -2.61168e+03 -2.58805e+05 5.66634e+02 -1.44552e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54041e+04 -8.91481e+04 4.49187e+04 2.96554e+02 -9.18918e+01 Constr. rmsd 3.06718e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3512999 vol min/aver 0.336! load imb.: force 8.2% pme mesh/force 1.144 Step Time 3513000 7026.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39226e+03 2.42373e+04 1.78428e+04 1.80578e+02 3.42997e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55762e+04 -2.52188e+03 -2.58362e+05 5.92605e+02 -1.44632e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47432e+04 -8.98889e+04 4.49591e+04 2.93017e+02 2.27513e+02 Constr. rmsd 2.98310e-06 DD step 3513999 vol min/aver 0.339 load imb.: force 10.1% pme mesh/force 1.098 Step Time 3514000 7028.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28596e+03 2.45637e+04 1.77042e+04 1.58341e+02 3.31913e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56145e+04 -2.94387e+03 -2.57901e+05 5.89838e+02 -1.44609e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55397e+04 -8.90697e+04 4.49684e+04 2.97280e+02 -2.17422e+02 Constr. rmsd 3.05854e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3514999 vol min/aver 0.335! load imb.: force 8.3% pme mesh/force 1.138 Step Time 3515000 7030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40111e+03 2.47043e+04 1.80214e+04 1.75023e+02 3.38226e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57900e+04 -1.87314e+03 -2.59088e+05 6.37513e+02 -1.43850e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50667e+04 -8.87828e+04 4.48082e+04 2.94749e+02 -2.50617e+02 Constr. rmsd 3.02345e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3515999 vol min/aver 0.311! load imb.: force 9.4% pme mesh/force 1.110 Step Time 3516000 7032.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44230e+03 2.46261e+04 1.80340e+04 1.60992e+02 3.34058e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56647e+04 -3.19918e+03 -2.57538e+05 6.29182e+02 -1.43839e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51039e+04 -8.87350e+04 4.48955e+04 2.94948e+02 -6.02027e+01 Constr. rmsd 2.98738e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3516999 vol min/aver 0.323! load imb.: force 10.7% pme mesh/force 1.148 Step Time 3517000 7034.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34957e+03 2.45439e+04 1.78041e+04 1.90407e+02 3.28809e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54919e+04 -2.40951e+03 -2.57879e+05 6.14237e+02 -1.44006e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56228e+04 -8.83833e+04 4.48550e+04 2.97725e+02 6.47128e+01 Constr. rmsd 2.96707e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3517999 vol min/aver 0.322! load imb.: force 9.0% pme mesh/force 1.118 Step Time 3518000 7036.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53371e+03 2.45974e+04 1.78634e+04 1.82693e+02 3.35140e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56266e+04 -2.49266e+03 -2.57854e+05 6.19358e+02 -1.43572e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54860e+04 -8.80858e+04 4.49428e+04 2.96993e+02 -3.05971e+02 Constr. rmsd 2.95290e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3518999 vol min/aver 0.306! load imb.: force 10.4% pme mesh/force 1.104 Step Time 3519000 7038.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47222e+03 2.42161e+04 1.79606e+04 1.74887e+02 3.44580e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55548e+04 -3.31037e+03 -2.57268e+05 6.42152e+02 -1.44112e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58639e+04 -8.82484e+04 4.49551e+04 2.99016e+02 -3.45778e+02 Constr. rmsd 3.08670e-06 DD step 3519999 vol min/aver 0.304 load imb.: force 10.8% pme mesh/force 1.111 Step Time 3520000 7040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43725e+03 2.49467e+04 1.79767e+04 1.67978e+02 3.40863e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58208e+04 -2.86624e+03 -2.57891e+05 6.09310e+02 -1.43390e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57921e+04 -8.75978e+04 4.51186e+04 2.98632e+02 -2.27191e+02 Constr. rmsd 2.86815e-06 DD step 3520999 vol min/aver 0.293 load imb.: force 11.8% pme mesh/force 1.116 Step Time 3521000 7042.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61098e+03 2.46279e+04 1.79980e+04 1.91984e+02 3.41233e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59857e+04 -1.77727e+03 -2.59115e+05 6.64297e+02 -1.43401e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54421e+04 -8.79588e+04 4.51811e+04 2.96758e+02 1.74450e+02 Constr. rmsd 3.09955e-06 DD step 3521999 vol min/aver 0.298 load imb.: force 11.9% pme mesh/force 1.112 Step Time 3522000 7044.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67683e+03 2.44135e+04 1.78515e+04 1.73641e+02 3.50995e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59819e+04 -1.97186e+03 -2.59280e+05 6.23265e+02 -1.44021e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59736e+04 -8.80475e+04 4.52591e+04 2.99603e+02 4.40181e+02 Constr. rmsd 3.03972e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3522999 vol min/aver 0.294! load imb.: force 11.1% pme mesh/force 1.095 Step Time 3523000 7046.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53212e+03 2.47965e+04 1.77790e+04 2.11667e+02 3.28094e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58665e+04 -2.27333e+03 -2.58657e+05 6.10039e+02 -1.43854e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49929e+04 -8.88607e+04 4.52282e+04 2.94353e+02 -4.07287e+02 Constr. rmsd 2.86170e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3523999 vol min/aver 0.314! load imb.: force 10.3% pme mesh/force 1.109 Step Time 3524000 7048.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52507e+03 2.44067e+04 1.78540e+04 1.72916e+02 3.33773e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60066e+04 -2.11792e+03 -2.59590e+05 6.38433e+02 -1.44766e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51501e+04 -8.96162e+04 4.52864e+04 2.95195e+02 -3.61657e+02 Constr. rmsd 3.03242e-06 DD step 3524999 vol min/aver 0.308 load imb.: force 13.1% pme mesh/force 1.142 Step Time 3525000 7050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40150e+03 2.38746e+04 1.79116e+04 1.60129e+02 3.40001e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60279e+04 -2.49531e+03 -2.59827e+05 5.98108e+02 -1.45948e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45235e+04 -9.14246e+04 4.53679e+04 2.91841e+02 3.08648e+02 Constr. rmsd 2.89344e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3525999 vol min/aver 0.292! load imb.: force 10.9% pme mesh/force 1.121 Step Time 3526000 7052.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46246e+03 2.35537e+04 1.78302e+04 2.12564e+02 3.37476e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59290e+04 -2.18665e+03 -2.59795e+05 6.20636e+02 -1.45998e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.39104e+04 -9.20877e+04 4.53835e+04 2.88560e+02 -2.38362e+02 Constr. rmsd 2.89414e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3526999 vol min/aver 0.296! load imb.: force 10.9% pme mesh/force 1.156 Step Time 3527000 7054.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36687e+03 2.42603e+04 1.78406e+04 1.85172e+02 3.38885e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60913e+04 -2.73935e+03 -2.58800e+05 6.20737e+02 -1.44785e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50179e+04 -8.97674e+04 4.54850e+04 2.94488e+02 -2.18847e+02 Constr. rmsd 2.94602e-06 DD step 3527999 vol min/aver 0.329 load imb.: force 10.8% pme mesh/force 1.151 Step Time 3528000 7056.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43925e+03 2.42597e+04 1.80055e+04 1.85439e+02 3.46107e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61385e+04 -1.89841e+03 -2.59755e+05 6.17229e+02 -1.44547e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51741e+04 -8.93726e+04 4.55689e+04 2.95324e+02 -1.12463e+02 Constr. rmsd 3.05016e-06 DD step 3528999 vol min/aver 0.328 load imb.: force 9.8% pme mesh/force 1.155 Step Time 3529000 7058.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50805e+03 2.43054e+04 1.78826e+04 1.78250e+02 3.39256e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59807e+04 -2.53430e+03 -2.59561e+05 5.94972e+02 -1.45253e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54125e+04 -8.98404e+04 4.55817e+04 2.96600e+02 -4.11984e+02 Constr. rmsd 2.80848e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3529999 vol min/aver 0.324! load imb.: force 10.9% pme mesh/force 1.121 Step Time 3530000 7060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48148e+03 2.43639e+04 1.79995e+04 1.97316e+02 3.49183e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56827e+04 -2.15176e+03 -2.59075e+05 5.99369e+02 -1.44411e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47747e+04 -8.96363e+04 4.56849e+04 2.93186e+02 1.96255e+02 Constr. rmsd 2.93857e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3530999 vol min/aver 0.341! load imb.: force 10.0% pme mesh/force 1.143 Step Time 3531000 7062.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29472e+03 2.43593e+04 1.77766e+04 1.80956e+02 3.40151e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62013e+04 -2.93528e+03 -2.58828e+05 6.23718e+02 -1.44925e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53385e+04 -8.95863e+04 4.57842e+04 2.96204e+02 -1.89602e+01 Constr. rmsd 3.01387e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3531999 vol min/aver 0.343! load imb.: force 11.2% pme mesh/force 1.170 Step Time 3532000 7064.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.80833e+03 2.42276e+04 1.77123e+04 1.98439e+02 3.33245e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59534e+04 -1.56078e+03 -2.60202e+05 6.28282e+02 -1.44901e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47079e+04 -9.01936e+04 4.57568e+04 2.92828e+02 3.12106e+02 Constr. rmsd 3.00402e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3532999 vol min/aver 0.337! load imb.: force 10.9% pme mesh/force 1.128 Step Time 3533000 7066.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41690e+03 2.41825e+04 1.79085e+04 1.93727e+02 3.32840e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59368e+04 -3.27099e+03 -2.58157e+05 6.29685e+02 -1.44832e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48227e+04 -9.00088e+04 4.56677e+04 2.93443e+02 -9.69291e+01 Constr. rmsd 2.93469e-06 DD step 3533999 vol min/aver 0.333 load imb.: force 10.7% pme mesh/force 1.158 Step Time 3534000 7068.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42541e+03 2.45263e+04 1.79562e+04 2.05873e+02 3.37625e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58052e+04 -2.73437e+03 -2.58939e+05 5.98958e+02 -1.44779e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49461e+04 -8.98329e+04 4.57494e+04 2.94103e+02 8.61320e+01 Constr. rmsd 2.98812e-06 DD step 3534999 vol min/aver 0.332 load imb.: force 10.6% pme mesh/force 1.130 Step Time 3535000 7070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68726e+03 2.44649e+04 1.79276e+04 1.80643e+02 3.41326e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56135e+04 -1.83912e+03 -2.59123e+05 5.82095e+02 -1.44093e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52350e+04 -8.88581e+04 4.58492e+04 2.95649e+02 3.50957e+02 Constr. rmsd 2.97008e-06 DD step 3535999 vol min/aver 0.315 load imb.: force 10.6% pme mesh/force 1.080 Step Time 3536000 7072.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54120e+03 2.44170e+04 1.78864e+04 1.77352e+02 3.41616e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56101e+04 -1.82065e+03 -2.59728e+05 6.10460e+02 -1.44890e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58294e+04 -8.90609e+04 4.57922e+04 2.98831e+02 -2.35464e+02 Constr. rmsd 3.02376e-06 DD step 3536999 vol min/aver 0.342 load imb.: force 11.4% pme mesh/force 1.109 Step Time 3537000 7074.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71468e+03 2.45803e+04 1.79248e+04 1.82182e+02 3.41878e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58109e+04 -2.28699e+03 -2.58910e+05 5.90023e+02 -1.43975e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48179e+04 -8.91569e+04 4.59112e+04 2.93417e+02 -1.22050e+02 Constr. rmsd 2.96256e-06 DD step 3537999 vol min/aver 0.333 load imb.: force 11.5% pme mesh/force 1.123 Step Time 3538000 7076.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44301e+03 2.44953e+04 1.80350e+04 2.08384e+02 3.42438e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57281e+04 -1.96184e+03 -2.59384e+05 6.16024e+02 -1.44395e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49345e+04 -8.94607e+04 4.60336e+04 2.94041e+02 3.89956e+02 Constr. rmsd 3.04803e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3538999 vol min/aver 0.340! load imb.: force 9.6% pme mesh/force 1.123 Step Time 3539000 7078.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43713e+03 2.41805e+04 1.80987e+04 1.69357e+02 3.36253e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57117e+04 -2.12978e+03 -2.59345e+05 6.30659e+02 -1.44884e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46595e+04 -9.02244e+04 4.58812e+04 2.92569e+02 1.80035e+02 Constr. rmsd 2.95804e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3539999 vol min/aver 0.347! load imb.: force 9.3% pme mesh/force 1.136 Step Time 3540000 7080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43688e+03 2.44942e+04 1.78396e+04 1.98334e+02 3.30170e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55938e+04 -2.19276e+03 -2.59588e+05 5.69356e+02 -1.45347e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56228e+04 -8.97244e+04 4.58979e+04 2.97725e+02 -6.87548e+01 Constr. rmsd 2.84583e-06 DD step 3540999 vol min/aver 0.341 load imb.: force 10.0% pme mesh/force 1.142 Step Time 3541000 7082.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55341e+03 2.43084e+04 1.79794e+04 1.99716e+02 3.47702e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57652e+04 -2.34829e+03 -2.58909e+05 5.88777e+02 -1.44386e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50744e+04 -8.93112e+04 4.60269e+04 2.94790e+02 -2.47950e+01 Constr. rmsd 2.99607e-06 DD step 3541999 vol min/aver 0.341 load imb.: force 9.4% pme mesh/force 1.130 Step Time 3542000 7084.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56619e+03 2.45962e+04 1.77324e+04 1.86531e+02 3.35267e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60052e+04 -2.47206e+03 -2.58462e+05 6.12370e+02 -1.43882e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45854e+04 -8.92966e+04 4.59117e+04 2.92172e+02 6.47848e+01 Constr. rmsd 2.92320e-06 DD step 3542999 vol min/aver 0.334 load imb.: force 9.4% pme mesh/force 1.136 Step Time 3543000 7086.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37674e+03 2.48082e+04 1.78136e+04 2.33051e+02 3.43225e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58908e+04 -2.19845e+03 -2.58570e+05 6.13749e+02 -1.43600e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53027e+04 -8.82977e+04 4.58571e+04 2.96012e+02 -9.32039e+01 Constr. rmsd 2.90449e-06 DD step 3543999 vol min/aver 0.342 load imb.: force 10.1% pme mesh/force 1.128 Step Time 3544000 7088.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47893e+03 2.43731e+04 1.78455e+04 1.76537e+02 3.33679e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57845e+04 -2.37045e+03 -2.59034e+05 5.90826e+02 -1.44819e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56883e+04 -8.91304e+04 4.60642e+04 2.98076e+02 -4.05276e+02 Constr. rmsd 3.08629e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3544999 vol min/aver 0.343! load imb.: force 11.4% pme mesh/force 1.126 Step Time 3545000 7090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28895e+03 2.44982e+04 1.78631e+04 1.72322e+02 3.42168e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60239e+04 -2.84702e+03 -2.58624e+05 6.06551e+02 -1.44596e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47663e+04 -8.98299e+04 4.61730e+04 2.93141e+02 -5.36380e+02 Constr. rmsd 2.91093e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3545999 vol min/aver 0.337! load imb.: force 9.4% pme mesh/force 1.210 Step Time 3546000 7092.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48166e+03 2.42975e+04 1.80437e+04 1.71256e+02 3.39527e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57742e+04 -2.53765e+03 -2.58438e+05 6.03967e+02 -1.44208e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49062e+04 -8.93016e+04 4.61952e+04 2.93890e+02 -1.00681e+02 Constr. rmsd 3.15982e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3546999 vol min/aver 0.345! load imb.: force 9.5% pme mesh/force 1.130 Step Time 3547000 7094.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50366e+03 2.42080e+04 1.79525e+04 1.90060e+02 3.30256e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59380e+04 -2.21352e+03 -2.59408e+05 6.22910e+02 -1.44904e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52500e+04 -8.96541e+04 4.61838e+04 2.95730e+02 -1.37477e+01 Constr. rmsd 2.98274e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3547999 vol min/aver 0.316! load imb.: force 14.0% pme mesh/force 1.097 Step Time 3548000 7096.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47712e+03 2.41736e+04 1.80111e+04 1.86406e+02 3.39808e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60070e+04 -2.48480e+03 -2.59326e+05 6.14967e+02 -1.44942e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50678e+04 -8.98747e+04 4.62867e+04 2.94754e+02 -3.51322e+02 Constr. rmsd 3.07404e-06 DD step 3548999 vol min/aver 0.329 load imb.: force 21.7% pme mesh/force 1.061 Step Time 3549000 7098.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51392e+03 2.46059e+04 1.78011e+04 2.26115e+02 3.43372e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60216e+04 -2.42851e+03 -2.58817e+05 6.40709e+02 -1.44003e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53562e+04 -8.86465e+04 4.63883e+04 2.96298e+02 1.70748e+02 Constr. rmsd 3.14193e-06 DD step 3549999 vol min/aver 0.335 load imb.: force 10.2% pme mesh/force 1.127 Step Time 3550000 7100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47918e+03 2.42141e+04 1.80101e+04 2.01132e+02 3.49748e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61209e+04 -2.88181e+03 -2.58783e+05 6.45883e+02 -1.44496e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50174e+04 -8.94783e+04 4.63354e+04 2.94485e+02 -2.83362e+02 Constr. rmsd 3.06146e-06 DD step 3550999 vol min/aver 0.349 load imb.: force 9.5% pme mesh/force 1.148 Step Time 3551000 7102.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54141e+03 2.40834e+04 1.78779e+04 1.50626e+02 3.40214e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60458e+04 -2.23016e+03 -2.59381e+05 6.06605e+02 -1.44903e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56842e+04 -8.92187e+04 4.63938e+04 2.98054e+02 2.94306e+02 Constr. rmsd 2.89740e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3551999 vol min/aver 0.338! load imb.: force 10.5% pme mesh/force 1.118 Step Time 3552000 7104.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48937e+03 2.43778e+04 1.79587e+04 1.50445e+02 3.26896e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58898e+04 -1.85788e+03 -2.59445e+05 6.45701e+02 -1.44522e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50654e+04 -8.94567e+04 4.65568e+04 2.94742e+02 -3.12788e+02 Constr. rmsd 2.88678e-06 DD step 3552999 vol min/aver 0.328 load imb.: force 11.2% pme mesh/force 1.112 Step Time 3553000 7106.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46619e+03 2.43162e+04 1.80911e+04 1.80770e+02 3.40151e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58816e+04 -2.25371e+03 -2.58881e+05 6.19081e+02 -1.44178e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52610e+04 -8.89170e+04 4.66016e+04 2.95788e+02 1.98277e+02 Constr. rmsd 2.97184e-06 DD step 3553999 vol min/aver 0.342 load imb.: force 11.3% pme mesh/force 1.122 Step Time 3554000 7108.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47681e+03 2.44681e+04 1.80110e+04 2.15375e+02 3.48355e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62235e+04 -2.80045e+03 -2.58704e+05 6.15047e+02 -1.44011e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55307e+04 -8.84799e+04 4.64817e+04 2.97232e+02 2.10887e+02 Constr. rmsd 2.92158e-06 DD step 3554999 vol min/aver 0.341 load imb.: force 8.2% pme mesh/force 1.126 Step Time 3555000 7110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49155e+03 2.44805e+04 1.79716e+04 1.91250e+02 3.47298e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59912e+04 -2.06537e+03 -2.59252e+05 6.20158e+02 -1.44098e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51198e+04 -8.89784e+04 4.63049e+04 2.95033e+02 1.82798e+02 Constr. rmsd 3.02812e-06 DD step 3555999 vol min/aver 0.322 load imb.: force 11.1% pme mesh/force 1.172 Step Time 3556000 7112.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33502e+03 2.42829e+04 1.81002e+04 1.66791e+02 3.47060e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61025e+04 -2.28125e+03 -2.59096e+05 6.26246e+02 -1.44293e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49769e+04 -8.93164e+04 4.65578e+04 2.94268e+02 -7.71329e+01 Constr. rmsd 2.95795e-06 DD step 3556999 vol min/aver 0.326 load imb.: force 10.8% pme mesh/force 1.134 Step Time 3557000 7114.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54508e+03 2.42891e+04 1.79351e+04 2.08442e+02 3.49154e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59755e+04 -2.80650e+03 -2.57908e+05 5.98789e+02 -1.43671e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58538e+04 -8.78173e+04 4.67070e+04 2.98962e+02 -3.09396e+02 Constr. rmsd 3.11991e-06 DD step 3557999 vol min/aver 0.333 load imb.: force 9.8% pme mesh/force 1.144 Step Time 3558000 7116.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42822e+03 2.44403e+04 1.79679e+04 1.71188e+02 3.46345e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58937e+04 -2.62965e+03 -2.58369e+05 6.30611e+02 -1.44004e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50635e+04 -8.89400e+04 4.68997e+04 2.94732e+02 -2.24498e+02 Constr. rmsd 3.04253e-06 DD step 3558999 vol min/aver 0.307 load imb.: force 14.1% pme mesh/force 1.106 Step Time 3559000 7118.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63646e+03 2.40634e+04 1.78650e+04 1.93333e+02 3.39232e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58951e+04 -2.27844e+03 -2.59446e+05 6.12078e+02 -1.45067e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48631e+04 -9.02039e+04 4.69555e+04 2.93659e+02 1.33293e+02 Constr. rmsd 2.77054e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3559999 vol min/aver 0.323! load imb.: force 9.9% pme mesh/force 1.188 Step Time 3560000 7120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54449e+03 2.42679e+04 1.80294e+04 2.06372e+02 3.44753e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62972e+04 -2.61085e+03 -2.58929e+05 6.65179e+02 -1.44082e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48358e+04 -8.92464e+04 4.70403e+04 2.93512e+02 -1.59925e+02 Constr. rmsd 3.03759e-06 DD step 3560999 vol min/aver 0.312 load imb.: force 14.3% pme mesh/force 1.107 Step Time 3561000 7122.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66648e+03 2.38880e+04 1.80904e+04 1.95945e+02 3.36218e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60201e+04 -2.60892e+03 -2.59220e+05 6.21884e+02 -1.44984e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54887e+04 -8.94949e+04 4.70240e+04 2.97007e+02 -3.58001e+02 Constr. rmsd 2.97584e-06 DD step 3561999 vol min/aver 0.322 load imb.: force 11.8% pme mesh/force 1.108 Step Time 3562000 7124.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39078e+03 2.42846e+04 1.81686e+04 2.20440e+02 3.42907e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59796e+04 -2.78532e+03 -2.59014e+05 6.17837e+02 -1.44708e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56200e+04 -8.90882e+04 4.70985e+04 2.97710e+02 -1.61673e+02 Constr. rmsd 2.96922e-06 DD step 3562999 vol min/aver 0.316 load imb.: force 8.9% pme mesh/force 1.152 Step Time 3563000 7126.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39790e+03 2.43765e+04 1.81631e+04 1.93165e+02 3.47995e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60991e+04 -3.36432e+03 -2.57900e+05 6.30586e+02 -1.43924e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50014e+04 -8.89224e+04 4.68267e+04 2.94399e+02 -4.91476e+02 Constr. rmsd 3.00435e-06 DD step 3563999 vol min/aver 0.335 load imb.: force 11.8% pme mesh/force 1.095 Step Time 3564000 7128.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30812e+03 2.41355e+04 1.81065e+04 1.91682e+02 3.56171e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60722e+04 -2.50469e+03 -2.57770e+05 6.64504e+02 -1.43235e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59788e+04 -8.72561e+04 4.68216e+04 2.99631e+02 1.10240e+02 Constr. rmsd 3.02712e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3564999 vol min/aver 0.343! load imb.: force 11.5% pme mesh/force 1.136 Step Time 3565000 7130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61434e+03 2.46999e+04 1.80578e+04 1.45320e+02 3.49055e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64171e+04 -2.74725e+03 -2.58174e+05 5.86568e+02 -1.42909e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56618e+04 -8.72475e+04 4.69133e+04 2.97934e+02 -2.39472e+02 Constr. rmsd 2.98586e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3565999 vol min/aver 0.328! load imb.: force 10.2% pme mesh/force 1.150 Step Time 3566000 7132.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.84666e+03 2.45024e+04 1.81321e+04 2.14809e+02 3.41387e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63336e+04 -2.44097e+03 -2.58802e+05 5.94527e+02 -1.43205e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61883e+04 -8.70168e+04 4.67848e+04 3.00752e+02 -3.89266e+02 Constr. rmsd 3.10718e-06 DD step 3566999 vol min/aver 0.332 load imb.: force 9.1% pme mesh/force 1.126 Step Time 3567000 7134.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59269e+03 2.43166e+04 1.80076e+04 1.95370e+02 3.35331e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61440e+04 -2.29182e+03 -2.58705e+05 6.18403e+02 -1.43769e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60563e+04 -8.77123e+04 4.68664e+04 3.00045e+02 3.43793e+02 Constr. rmsd 3.09150e-06 DD step 3567999 vol min/aver 0.328 load imb.: force 10.4% pme mesh/force 1.154 Step Time 3568000 7136.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49450e+03 2.45574e+04 1.78573e+04 1.90985e+02 3.38455e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60600e+04 -2.02854e+03 -2.58830e+05 5.97567e+02 -1.43716e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57222e+04 -8.79940e+04 4.70376e+04 2.98257e+02 -4.94565e+01 Constr. rmsd 3.07926e-06 DD step 3568999 vol min/aver 0.338 load imb.: force 8.3% pme mesh/force 1.143 Step Time 3569000 7138.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32029e+03 2.45943e+04 1.79521e+04 2.11641e+02 3.45640e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60750e+04 -2.67685e+03 -2.58739e+05 6.03313e+02 -1.44203e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47848e+04 -8.94182e+04 4.71750e+04 2.93240e+02 1.99823e+01 Constr. rmsd 3.03366e-06 DD step 3569999 vol min/aver 0.328 load imb.: force 8.4% pme mesh/force 1.135 Step Time 3570000 7140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43991e+03 2.42468e+04 1.80604e+04 1.71257e+02 3.43170e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61326e+04 -2.19772e+03 -2.59379e+05 6.29810e+02 -1.44465e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51837e+04 -8.92809e+04 4.72865e+04 2.95375e+02 3.01459e+02 Constr. rmsd 3.16719e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3570999 vol min/aver 0.335! load imb.: force 9.1% pme mesh/force 1.113 Step Time 3571000 7142.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42499e+03 2.48072e+04 1.79374e+04 1.82991e+02 3.40837e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63907e+04 -1.97891e+03 -2.59077e+05 5.90857e+02 -1.43314e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50062e+04 -8.83074e+04 4.71925e+04 2.94425e+02 -5.78041e+01 Constr. rmsd 2.92099e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3571999 vol min/aver 0.345! load imb.: force 10.6% pme mesh/force 1.163 Step Time 3572000 7144.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39697e+03 2.43530e+04 1.78262e+04 1.87191e+02 3.42042e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64521e+04 -2.96085e+03 -2.58601e+05 6.26631e+02 -1.44299e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53172e+04 -8.89817e+04 4.72456e+04 2.96089e+02 -1.24158e+02 Constr. rmsd 2.98049e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3572999 vol min/aver 0.312! load imb.: force 11.2% pme mesh/force 1.145 Step Time 3573000 7146.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43511e+03 2.41685e+04 1.79892e+04 1.82373e+02 3.37186e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62499e+04 -2.09839e+03 -2.59364e+05 6.03925e+02 -1.44462e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48335e+04 -8.96282e+04 4.72665e+04 2.93501e+02 -4.34973e+01 Constr. rmsd 2.84067e-06 DD step 3573999 vol min/aver 0.332 load imb.: force 10.4% pme mesh/force 1.190 Step Time 3574000 7148.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43615e+03 2.43272e+04 1.77403e+04 1.90963e+02 3.47027e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61866e+04 -2.55517e+03 -2.59330e+05 6.14127e+02 -1.44919e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46454e+04 -9.02741e+04 4.73480e+04 2.92493e+02 -2.59397e+02 Constr. rmsd 3.00659e-06 DD step 3574999 vol min/aver 0.336 load imb.: force 9.8% pme mesh/force 1.184 Step Time 3575000 7150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52382e+03 2.46299e+04 1.77402e+04 1.89974e+02 3.36047e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63063e+04 -1.99093e+03 -2.59046e+05 6.05183e+02 -1.43681e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42706e+04 -8.94102e+04 4.74144e+04 2.90488e+02 3.72344e+02 Constr. rmsd 3.01276e-06 DD step 3575999 vol min/aver 0.327 load imb.: force 9.2% pme mesh/force 1.141 Step Time 3576000 7152.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60852e+03 2.41375e+04 1.79867e+04 1.72407e+02 3.42914e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60530e+04 -2.13434e+03 -2.59032e+05 6.73753e+02 -1.44105e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47772e+04 -8.93278e+04 4.73934e+04 2.93199e+02 4.18068e+01 Constr. rmsd 3.04940e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3576999 vol min/aver 0.329! load imb.: force 11.0% pme mesh/force 1.121 Step Time 3577000 7154.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41669e+03 2.43732e+04 1.79781e+04 1.82293e+02 3.37847e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59403e+04 -2.28376e+03 -2.58964e+05 6.23659e+02 -1.44355e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48469e+04 -8.95080e+04 4.74544e+04 2.93572e+02 -3.50842e+02 Constr. rmsd 3.08255e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3577999 vol min/aver 0.311! load imb.: force 9.9% pme mesh/force 1.144 Step Time 3578000 7156.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56321e+03 2.43246e+04 1.78407e+04 2.01499e+02 3.36859e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61125e+04 -2.11845e+03 -2.59320e+05 6.09640e+02 -1.44418e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58420e+04 -8.85759e+04 4.74916e+04 2.98898e+02 5.32349e-01 Constr. rmsd 3.05688e-06 DD step 3578999 vol min/aver 0.300 load imb.: force 9.7% pme mesh/force 1.129 Step Time 3579000 7158.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40160e+03 2.41837e+04 1.78514e+04 1.89515e+02 3.34115e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61928e+04 -1.64118e+03 -2.59923e+05 6.26019e+02 -1.44778e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56589e+04 -8.91189e+04 4.75974e+04 2.97918e+02 -6.89202e+01 Constr. rmsd 3.09688e-06 DD step 3579999 vol min/aver 0.317 load imb.: force 10.2% pme mesh/force 1.143 Step Time 3580000 7160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51428e+03 2.40469e+04 1.78617e+04 1.76275e+02 3.49233e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60714e+04 -2.41793e+03 -2.58959e+05 6.42288e+02 -1.44572e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47572e+04 -8.98149e+04 4.75678e+04 2.93092e+02 2.17647e+01 Constr. rmsd 2.98432e-06 DD step 3580999 vol min/aver 0.320 load imb.: force 9.5% pme mesh/force 1.112 Step Time 3581000 7162.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53473e+03 2.48144e+04 1.79261e+04 1.56264e+02 3.45993e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59463e+04 -2.40315e+03 -2.58938e+05 6.16820e+02 -1.43886e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51696e+04 -8.87165e+04 4.77078e+04 2.95299e+02 -3.14235e+02 Constr. rmsd 2.90222e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3581999 vol min/aver 0.317! load imb.: force 9.6% pme mesh/force 1.064 Step Time 3582000 7164.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59794e+03 2.46555e+04 1.79166e+04 1.86684e+02 3.39781e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59484e+04 -2.65351e+03 -2.58373e+05 6.35015e+02 -1.43689e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59193e+04 -8.77697e+04 4.78226e+04 2.99312e+02 3.38119e+02 Constr. rmsd 3.05615e-06 DD step 3582999 vol min/aver 0.300 load imb.: force 11.1% pme mesh/force 1.119 Step Time 3583000 7166.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44188e+03 2.41885e+04 1.78392e+04 1.55547e+02 3.42291e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62809e+04 -1.49030e+03 -2.60109e+05 6.33357e+02 -1.44637e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51032e+04 -8.95335e+04 4.77438e+04 2.94944e+02 5.69688e+00 Constr. rmsd 3.03450e-06 DD step 3583999 vol min/aver 0.311 load imb.: force 12.8% pme mesh/force 1.141 Step Time 3584000 7168.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52199e+03 2.47663e+04 1.76118e+04 1.61512e+02 3.40107e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60455e+04 -2.49643e+03 -2.58625e+05 6.38455e+02 -1.43975e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47819e+04 -8.91928e+04 4.78010e+04 2.93224e+02 -2.01657e+02 Constr. rmsd 2.98262e-06 DD step 3584999 vol min/aver 0.286 load imb.: force 11.1% pme mesh/force 1.084 Step Time 3585000 7170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39869e+03 2.47588e+04 1.80521e+04 2.09050e+02 3.44282e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61093e+04 -1.93683e+03 -2.59575e+05 6.26490e+02 -1.43914e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50069e+04 -8.89073e+04 4.78442e+04 2.94429e+02 9.53762e+01 Constr. rmsd 3.03377e-06 DD step 3585999 vol min/aver 0.271 load imb.: force 11.9% pme mesh/force 1.108 Step Time 3586000 7172.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48511e+03 2.42255e+04 1.78277e+04 2.24914e+02 3.42611e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62058e+04 -2.54201e+03 -2.57967e+05 6.21484e+02 -1.43492e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59003e+04 -8.75917e+04 4.76935e+04 2.99210e+02 -2.74356e+01 Constr. rmsd 3.02247e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3586999 vol min/aver 0.280! load imb.: force 12.8% pme mesh/force 1.135 Step Time 3587000 7174.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60800e+03 2.44252e+04 1.79041e+04 2.28082e+02 3.42387e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61970e+04 -1.97613e+03 -2.58932e+05 6.40851e+02 -1.43481e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57205e+04 -8.77609e+04 4.77398e+04 2.98248e+02 6.77698e+01 Constr. rmsd 3.01782e-06 DD step 3587999 vol min/aver 0.291 load imb.: force 11.0% pme mesh/force 1.079 Step Time 3588000 7176.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59563e+03 2.40567e+04 1.80242e+04 1.99548e+02 3.51722e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60977e+04 -2.39335e+03 -2.58956e+05 5.80968e+02 -1.44278e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50494e+04 -8.92284e+04 4.78467e+04 2.94656e+02 2.00387e+01 Constr. rmsd 3.00715e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3588999 vol min/aver 0.306! load imb.: force 15.5% pme mesh/force 1.109 Step Time 3589000 7178.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28556e+03 2.44117e+04 1.79191e+04 2.09528e+02 3.47760e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62763e+04 -2.38678e+03 -2.59072e+05 6.07343e+02 -1.44272e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44429e+04 -8.98292e+04 4.77890e+04 2.91410e+02 4.62316e+01 Constr. rmsd 2.85347e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3589999 vol min/aver 0.292! load imb.: force 9.9% pme mesh/force 1.144 Step Time 3590000 7180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38252e+03 2.42283e+04 1.77538e+04 1.76604e+02 3.48578e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61463e+04 -1.99413e+03 -2.59286e+05 5.97406e+02 -1.44509e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54708e+04 -8.90384e+04 4.77344e+04 2.96912e+02 3.32674e+02 Constr. rmsd 2.95285e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3590999 vol min/aver 0.313! load imb.: force 8.2% pme mesh/force 1.118 Step Time 3591000 7182.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59514e+03 2.43104e+04 1.79860e+04 2.08791e+02 3.35993e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59926e+04 -2.13613e+03 -2.59179e+05 5.76726e+02 -1.44285e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50246e+04 -8.92607e+04 4.78878e+04 2.94523e+02 -1.41497e+02 Constr. rmsd 2.91648e-06 DD step 3591999 vol min/aver 0.334 load imb.: force 6.6% pme mesh/force 1.146 Step Time 3592000 7184.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60432e+03 2.45604e+04 1.80326e+04 1.70170e+02 3.42263e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60882e+04 -2.11088e+03 -2.59620e+05 6.43800e+02 -1.44209e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56331e+04 -8.85760e+04 4.77550e+04 2.97780e+02 -3.99297e+02 Constr. rmsd 2.95337e-06 DD step 3592999 vol min/aver 0.304 load imb.: force 9.4% pme mesh/force 1.135 Step Time 3593000 7186.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50995e+03 2.43740e+04 1.78983e+04 1.85759e+02 3.43147e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61034e+04 -2.08025e+03 -2.59148e+05 5.86533e+02 -1.44139e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49899e+04 -8.91490e+04 4.79486e+04 2.94337e+02 -2.95769e+01 Constr. rmsd 2.93102e-06 DD step 3593999 vol min/aver 0.293 load imb.: force 10.5% pme mesh/force 1.227 Step Time 3594000 7188.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46504e+03 2.41593e+04 1.79416e+04 1.91146e+02 3.48263e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61905e+04 -1.94582e+03 -2.60052e+05 6.18802e+02 -1.44949e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51765e+04 -8.97721e+04 4.79851e+04 2.95336e+02 4.13808e+02 Constr. rmsd 3.00570e-06 DD step 3594999 vol min/aver 0.304 load imb.: force 10.3% pme mesh/force 1.159 Step Time 3595000 7190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21721e+03 2.47913e+04 1.79153e+04 1.94102e+02 3.41761e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59840e+04 -2.62230e+03 -2.58337e+05 6.21564e+02 -1.43818e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57645e+04 -8.80535e+04 4.79531e+04 2.98483e+02 2.36639e+01 Constr. rmsd 3.11182e-06 DD step 3595999 vol min/aver 0.308 load imb.: force 10.8% pme mesh/force 1.152 Step Time 3596000 7192.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34805e+03 2.40783e+04 1.80297e+04 1.83906e+02 3.46374e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59382e+04 -1.62447e+03 -2.59854e+05 6.60525e+02 -1.44776e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50312e+04 -8.97449e+04 4.80531e+04 2.94559e+02 3.42901e+02 Constr. rmsd 2.97539e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3596999 vol min/aver 0.314! load imb.: force 9.3% pme mesh/force 1.151 Step Time 3597000 7194.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48668e+03 2.44723e+04 1.80236e+04 2.06289e+02 3.42401e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61178e+04 -2.36360e+03 -2.59664e+05 6.74658e+02 -1.44622e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52625e+04 -8.93598e+04 4.81390e+04 2.95797e+02 -4.43553e+01 Constr. rmsd 2.94146e-06 DD step 3597999 vol min/aver 0.299 load imb.: force 8.8% pme mesh/force 1.133 Step Time 3598000 7196.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44774e+03 2.42258e+04 1.79195e+04 1.80957e+02 3.44144e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62116e+04 -2.87624e+03 -2.58573e+05 6.34384e+02 -1.44387e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54967e+04 -8.88908e+04 4.81891e+04 2.97050e+02 -1.86149e+02 Constr. rmsd 3.03368e-06 DD step 3598999 vol min/aver 0.298 load imb.: force 10.5% pme mesh/force 1.158 Step Time 3599000 7198.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63425e+03 2.44928e+04 1.78353e+04 2.16684e+02 3.38563e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60408e+04 -2.99027e+03 -2.57979e+05 5.84543e+02 -1.43779e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58394e+04 -8.79397e+04 4.83242e+04 2.98885e+02 -2.55356e+02 Constr. rmsd 3.05487e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3599999 vol min/aver 0.251! load imb.: force 12.2% pme mesh/force 1.142 Step Time 3600000 7200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50623e+03 2.43406e+04 1.78238e+04 1.94067e+02 3.27647e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58631e+04 -2.09507e+03 -2.59067e+05 6.03493e+02 -1.44554e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54228e+04 -8.91314e+04 4.82399e+04 2.96655e+02 -8.14613e+02 Constr. rmsd 3.12537e-06 DD step 3600999 vol min/aver 0.259 load imb.: force 9.3% pme mesh/force 1.127 Step Time 3601000 7202.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65564e+03 2.42929e+04 1.80815e+04 1.87736e+02 3.43377e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59802e+04 -2.30901e+03 -2.58959e+05 6.06593e+02 -1.44030e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46976e+04 -8.93326e+04 4.83252e+04 2.92773e+02 -3.36328e+02 Constr. rmsd 2.91572e-06 DD step 3601999 vol min/aver 0.272 load imb.: force 11.7% pme mesh/force 1.191 Step Time 3602000 7204.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70300e+03 2.43139e+04 1.80011e+04 2.06204e+02 3.36219e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58594e+04 -2.42519e+03 -2.58464e+05 5.83917e+02 -1.43859e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53345e+04 -8.85247e+04 4.82800e+04 2.96182e+02 -3.20503e+02 Constr. rmsd 2.95554e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3602999 vol min/aver 0.285! load imb.: force 9.6% pme mesh/force 1.091 Step Time 3603000 7206.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45962e+03 2.44213e+04 1.79825e+04 1.93251e+02 3.40316e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57581e+04 -3.12226e+03 -2.57969e+05 5.87559e+02 -1.44285e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52142e+04 -8.90712e+04 4.83851e+04 2.95538e+02 -4.59280e+01 Constr. rmsd 3.03523e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3603999 vol min/aver 0.297! load imb.: force 10.4% pme mesh/force 1.123 Step Time 3604000 7208.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54960e+03 2.45912e+04 1.79129e+04 1.70925e+02 3.35872e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58228e+04 -2.46826e+03 -2.59530e+05 5.86064e+02 -1.45006e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47326e+04 -9.02731e+04 4.84579e+04 2.92960e+02 -5.48418e+02 Constr. rmsd 2.84033e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3604999 vol min/aver 0.301! load imb.: force 10.4% pme mesh/force 1.116 Step Time 3605000 7210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57139e+03 2.39713e+04 1.80691e+04 1.85215e+02 3.49968e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62102e+04 -2.74677e+03 -2.59455e+05 5.96724e+02 -1.45098e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56152e+04 -8.94827e+04 4.86023e+04 2.97685e+02 -3.57185e+02 Constr. rmsd 3.00464e-06 DD step 3605999 vol min/aver 0.300 load imb.: force 11.1% pme mesh/force 1.114 Step Time 3606000 7212.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42725e+03 2.42163e+04 1.78208e+04 1.82461e+02 3.47809e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62961e+04 -2.36374e+03 -2.58841e+05 6.00599e+02 -1.44183e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57741e+04 -8.84089e+04 4.85664e+04 2.98535e+02 2.65152e+01 Constr. rmsd 3.04996e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3606999 vol min/aver 0.331! load imb.: force 12.1% pme mesh/force 1.088 Step Time 3607000 7214.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44029e+03 2.45478e+04 1.77607e+04 1.78883e+02 3.45093e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61855e+04 -1.76014e+03 -2.59865e+05 6.19027e+02 -1.44442e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54984e+04 -8.89439e+04 4.86431e+04 2.97059e+02 7.61790e+01 Constr. rmsd 2.90797e-06 DD step 3607999 vol min/aver 0.340 load imb.: force 10.1% pme mesh/force 1.100 Step Time 3608000 7216.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40541e+03 2.44871e+04 1.78455e+04 1.63816e+02 3.38116e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64024e+04 -2.49971e+03 -2.58642e+05 5.89997e+02 -1.43867e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53467e+04 -8.85201e+04 4.85756e+04 2.96247e+02 -1.39970e+01 Constr. rmsd 3.15130e-06 DD step 3608999 vol min/aver 0.340 load imb.: force 11.3% pme mesh/force 1.107 Step Time 3609000 7218.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55704e+03 2.44446e+04 1.79141e+04 1.80033e+02 3.48767e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62325e+04 -2.51819e+03 -2.58517e+05 5.81676e+02 -1.43637e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56349e+04 -8.80024e+04 4.87598e+04 2.97790e+02 7.76238e+01 Constr. rmsd 3.13112e-06 DD step 3609999 vol min/aver 0.314 load imb.: force 11.1% pme mesh/force 1.112 Step Time 3610000 7220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54394e+03 2.43981e+04 1.79751e+04 1.36760e+02 3.50910e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59522e+04 -2.61361e+03 -2.58604e+05 6.14585e+02 -1.44088e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57013e+04 -8.83867e+04 4.88205e+04 2.98145e+02 2.81998e+01 Constr. rmsd 3.13009e-06 DD step 3610999 vol min/aver 0.299 load imb.: force 12.4% pme mesh/force 1.094 Step Time 3611000 7222.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46853e+03 2.42658e+04 1.76967e+04 1.74425e+02 3.56403e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60896e+04 -2.37849e+03 -2.59317e+05 5.84450e+02 -1.44852e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58256e+04 -8.90262e+04 4.88763e+04 2.98811e+02 3.93784e+02 Constr. rmsd 3.02247e-06 DD step 3611999 vol min/aver 0.314 load imb.: force 9.1% pme mesh/force 1.070 Step Time 3612000 7224.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48484e+03 2.41060e+04 1.79640e+04 2.14813e+02 3.35540e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59903e+04 -2.39009e+03 -2.59191e+05 6.00608e+02 -1.44866e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52268e+04 -8.96389e+04 4.88549e+04 2.95605e+02 -4.28908e+02 Constr. rmsd 2.92687e-06 DD step 3612999 vol min/aver 0.307 load imb.: force 9.2% pme mesh/force 1.102 Step Time 3613000 7226.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43905e+03 2.40938e+04 1.79907e+04 1.93354e+02 3.38259e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60397e+04 -1.97727e+03 -2.59825e+05 6.13452e+02 -1.45049e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54938e+04 -8.95554e+04 4.88832e+04 2.97034e+02 -5.82906e+01 Constr. rmsd 3.10410e-06 DD step 3613999 vol min/aver 0.321 load imb.: force 13.0% pme mesh/force 1.087 Step Time 3614000 7228.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.19787e+03 2.43590e+04 1.79994e+04 1.84483e+02 3.56660e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62232e+04 -2.35822e+03 -2.59766e+05 6.00723e+02 -1.44993e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51535e+04 -8.98396e+04 4.90262e+04 2.95213e+02 4.29242e+02 Constr. rmsd 3.08801e-06 DD step 3614999 vol min/aver 0.330 load imb.: force 9.2% pme mesh/force 1.105 Step Time 3615000 7230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60405e+03 2.40399e+04 1.78733e+04 1.90686e+02 3.46001e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62193e+04 -2.61623e+03 -2.58946e+05 6.41284e+02 -1.44534e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53986e+04 -8.91354e+04 4.89583e+04 2.96525e+02 9.88037e+01 Constr. rmsd 2.97471e-06 DD step 3615999 vol min/aver 0.326 load imb.: force 7.8% pme mesh/force 1.126 Step Time 3616000 7232.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32256e+03 2.42761e+04 1.78798e+04 1.79980e+02 3.51697e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61156e+04 -1.84544e+03 -2.59765e+05 6.23388e+02 -1.44696e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51774e+04 -8.95184e+04 4.90929e+04 2.95341e+02 5.49163e+02 Constr. rmsd 2.99254e-06 DD step 3616999 vol min/aver 0.341 load imb.: force 8.5% pme mesh/force 1.148 Step Time 3617000 7234.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50039e+03 2.47099e+04 1.78258e+04 1.72475e+02 3.42804e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62000e+04 -2.39406e+03 -2.59270e+05 6.03003e+02 -1.44224e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51610e+04 -8.90631e+04 4.90694e+04 2.95253e+02 -2.51184e+02 Constr. rmsd 2.95759e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3617999 vol min/aver 0.324! load imb.: force 11.9% pme mesh/force 1.116 Step Time 3618000 7236.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60047e+03 2.40679e+04 1.79217e+04 2.09725e+02 3.46205e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60088e+04 -2.93507e+03 -2.58922e+05 5.52849e+02 -1.45033e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52795e+04 -8.97538e+04 4.93711e+04 2.95887e+02 -5.16124e+01 Constr. rmsd 2.91654e-06 DD step 3618999 vol min/aver 0.343 load imb.: force 8.7% pme mesh/force 1.107 Step Time 3619000 7238.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45322e+03 2.39187e+04 1.78866e+04 2.17893e+02 3.40574e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62594e+04 -2.62531e+03 -2.60213e+05 5.95273e+02 -1.46101e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53572e+04 -9.07440e+04 4.93206e+04 2.96304e+02 -2.55535e+02 Constr. rmsd 3.01660e-06 DD step 3619999 vol min/aver 0.336 load imb.: force 10.4% pme mesh/force 1.098 Step Time 3620000 7240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51548e+03 2.42114e+04 1.79699e+04 2.03537e+02 3.36233e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59894e+04 -2.34068e+03 -2.59672e+05 6.11070e+02 -1.45150e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53806e+04 -8.97689e+04 4.92725e+04 2.96429e+02 2.11278e+02 Constr. rmsd 3.00713e-06 DD step 3620999 vol min/aver 0.336 load imb.: force 9.0% pme mesh/force 1.134 Step Time 3621000 7242.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59190e+03 2.42338e+04 1.80889e+04 1.65775e+02 3.48590e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64035e+04 -1.93096e+03 -2.59672e+05 6.27886e+02 -1.44006e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50957e+04 -8.89101e+04 4.93843e+04 2.94904e+02 2.47920e+01 Constr. rmsd 2.93046e-06 DD step 3621999 vol min/aver 0.342 load imb.: force 11.1% pme mesh/force 1.069 Step Time 3622000 7244.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62288e+03 2.42608e+04 1.80966e+04 1.64441e+02 3.45422e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63532e+04 -2.56027e+03 -2.59366e+05 6.37389e+02 -1.44336e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51716e+04 -8.91649e+04 4.93474e+04 2.95310e+02 3.22698e+02 Constr. rmsd 3.00332e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 3622999 vol min/aver 0.330! load imb.: force 11.3% pme mesh/force 1.071 Step Time 3623000 7246.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52652e+03 2.43512e+04 1.80521e+04 1.94298e+02 3.50599e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62468e+04 -2.79499e+03 -2.58820e+05 6.66090e+02 -1.44072e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46281e+04 -8.94441e+04 4.93608e+04 2.92401e+02 1.75064e+02 Constr. rmsd 2.92889e-06 DD step 3623999 vol min/aver 0.309 load imb.: force 10.3% pme mesh/force 1.136 Step Time 3624000 7248.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.73029e+03 2.46161e+04 1.80575e+04 1.88058e+02 3.40692e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60898e+04 -3.00817e+03 -2.58623e+05 5.89993e+02 -1.43952e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57670e+04 -8.81850e+04 4.94329e+04 2.98497e+02 -4.43599e+02 Constr. rmsd 2.97495e-06 DD step 3624999 vol min/aver 0.300 load imb.: force 10.4% pme mesh/force 1.103 Step Time 3625000 7250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.75284e+03 2.45358e+04 1.80539e+04 1.92635e+02 3.51583e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60453e+04 -2.74409e+03 -2.58209e+05 5.72762e+02 -1.43284e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60060e+04 -8.72780e+04 4.94203e+04 2.99777e+02 -1.13922e+01 Constr. rmsd 3.00761e-06 DD step 3625999 vol min/aver 0.319 load imb.: force 15.3% pme mesh/force 1.080 Step Time 3626000 7252.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49912e+03 2.47521e+04 1.79469e+04 2.07617e+02 3.47122e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62231e+04 -1.76044e+03 -2.58703e+05 5.82736e+02 -1.42781e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59851e+04 -8.67960e+04 4.94732e+04 2.99664e+02 3.12883e+02 Constr. rmsd 3.02319e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3626999 vol min/aver 0.332! load imb.: force 11.4% pme mesh/force 1.086 Step Time 3627000 7254.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66844e+03 2.48830e+04 1.80776e+04 1.89627e+02 3.40402e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60340e+04 -1.85663e+03 -2.59500e+05 5.92423e+02 -1.43508e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51007e+04 -8.84071e+04 4.96497e+04 2.94930e+02 2.15503e+02 Constr. rmsd 2.97452e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3627999 vol min/aver 0.309! load imb.: force 11.6% pme mesh/force 1.114 Step Time 3628000 7256.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54523e+03 2.47531e+04 1.80714e+04 2.08811e+02 3.38003e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58362e+04 -2.94605e+03 -2.57655e+05 5.81331e+02 -1.43225e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56656e+04 -8.75590e+04 4.95831e+04 2.97954e+02 -1.80341e+02 Constr. rmsd 3.04297e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3628999 vol min/aver 0.304! load imb.: force 9.5% pme mesh/force 1.100 Step Time 3629000 7258.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58835e+03 2.50070e+04 1.79774e+04 1.92230e+02 3.45204e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57938e+04 -2.60033e+03 -2.58428e+05 6.49098e+02 -1.43368e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53219e+04 -8.80463e+04 4.95861e+04 2.96115e+02 3.48438e+01 Constr. rmsd 3.00897e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3629999 vol min/aver 0.310! load imb.: force 13.4% pme mesh/force 1.106 Step Time 3630000 7260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68355e+03 2.42115e+04 1.80401e+04 2.10461e+02 3.57375e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64852e+04 -1.76361e+03 -2.59871e+05 6.56845e+02 -1.43773e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53078e+04 -8.84657e+04 4.95348e+04 2.96039e+02 4.34079e+02 Constr. rmsd 2.96647e-06 DD step 3630999 vol min/aver 0.312 load imb.: force 12.9% pme mesh/force 1.090 Step Time 3631000 7262.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.75903e+03 2.42703e+04 1.81123e+04 1.84395e+02 3.39601e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61513e+04 -2.12705e+03 -2.59047e+05 6.26554e+02 -1.43674e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55756e+04 -8.80988e+04 4.94682e+04 2.97473e+02 -5.73792e+02 Constr. rmsd 3.04061e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3631999 vol min/aver 0.313! load imb.: force 11.9% pme mesh/force 1.107 Step Time 3632000 7264.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45308e+03 2.41493e+04 1.78450e+04 1.99634e+02 3.47402e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61875e+04 -2.01137e+03 -2.59388e+05 5.92919e+02 -1.44498e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63292e+04 -8.81684e+04 4.95988e+04 3.01506e+02 2.35806e+02 Constr. rmsd 3.09837e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3632999 vol min/aver 0.318! load imb.: force 8.4% pme mesh/force 1.128 Step Time 3633000 7266.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65090e+03 2.40390e+04 1.80583e+04 2.04508e+02 3.45921e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61454e+04 -2.37687e+03 -2.58510e+05 6.10446e+02 -1.43719e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55199e+04 -8.81988e+04 4.96125e+04 2.97174e+02 2.34995e+02 Constr. rmsd 3.19490e-06 DD step 3633999 vol min/aver 0.304 load imb.: force 7.6% pme mesh/force 1.120 Step Time 3634000 7268.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61464e+03 2.46163e+04 1.79169e+04 1.74487e+02 3.42498e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60707e+04 -2.27735e+03 -2.58900e+05 6.84309e+02 -1.43675e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53731e+04 -8.83023e+04 4.98165e+04 2.96388e+02 2.78910e+02 Constr. rmsd 3.15868e-06 DD step 3634999 vol min/aver 0.299 load imb.: force 11.5% pme mesh/force 1.112 Step Time 3635000 7270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56905e+03 2.50247e+04 1.79217e+04 1.97575e+02 3.46727e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61426e+04 -2.32476e+03 -2.58564e+05 5.99015e+02 -1.42967e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57306e+04 -8.72364e+04 4.99205e+04 2.98302e+02 2.10076e+02 Constr. rmsd 3.05017e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3635999 vol min/aver 0.292! load imb.: force 8.1% pme mesh/force 1.107 Step Time 3636000 7272.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50717e+03 2.43292e+04 1.78864e+04 1.95465e+02 3.43792e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62636e+04 -2.50019e+03 -2.58778e+05 6.09521e+02 -1.44049e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58367e+04 -8.82119e+04 4.98583e+04 2.98870e+02 2.36656e+02 Constr. rmsd 2.98200e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3636999 vol min/aver 0.286! load imb.: force 12.1% pme mesh/force 1.121 Step Time 3637000 7274.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34948e+03 2.48578e+04 1.80579e+04 1.88067e+02 3.57609e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60963e+04 -2.71456e+03 -2.58732e+05 6.11265e+02 -1.43710e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53232e+04 -8.83866e+04 5.00324e+04 2.96122e+02 3.71408e+02 Constr. rmsd 2.97956e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3637999 vol min/aver 0.300! load imb.: force 9.5% pme mesh/force 1.130 Step Time 3638000 7276.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56517e+03 2.43415e+04 1.80068e+04 1.76523e+02 3.35852e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59830e+04 -2.15394e+03 -2.59093e+05 6.15281e+02 -1.44200e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56255e+04 -8.85744e+04 4.99666e+04 2.97739e+02 -3.57384e+01 Constr. rmsd 3.08438e-06 DD step 3638999 vol min/aver 0.265 load imb.: force 9.5% pme mesh/force 1.147 Step Time 3639000 7278.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39361e+03 2.41187e+04 1.82161e+04 2.26191e+02 3.60275e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62062e+04 -2.06742e+03 -2.58880e+05 6.39807e+02 -1.43544e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64297e+04 -8.71144e+04 4.98891e+04 3.02044e+02 1.87885e+02 Constr. rmsd 3.04210e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3639999 vol min/aver 0.284! load imb.: force 14.1% pme mesh/force 1.140 Step Time 3640000 7280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54672e+03 2.41578e+04 1.80226e+04 2.37228e+02 3.55236e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61509e+04 -2.63608e+03 -2.58544e+05 5.86959e+02 -1.43925e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58499e+04 -8.80754e+04 4.97571e+04 2.98941e+02 1.84898e+02 Constr. rmsd 3.14248e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3640999 vol min/aver 0.268! load imb.: force 10.5% pme mesh/force 1.160 Step Time 3641000 7282.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31415e+03 2.44248e+04 1.79828e+04 2.05538e+02 3.43901e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59346e+04 -2.25133e+03 -2.58436e+05 6.18937e+02 -1.43767e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53029e+04 -8.84643e+04 4.98800e+04 2.96013e+02 3.84953e+01 Constr. rmsd 3.02068e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 3641999 vol min/aver 0.285! load imb.: force 11.2% pme mesh/force 1.123 Step Time 3642000 7284.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27541e+03 2.40465e+04 1.80148e+04 1.78784e+02 3.54184e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59790e+04 -2.84847e+03 -2.58200e+05 6.29409e+02 -1.44383e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58086e+04 -8.85746e+04 4.98698e+04 2.98720e+02 2.50420e+02 Constr. rmsd 3.06029e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3642999 vol min/aver 0.288! load imb.: force 10.8% pme mesh/force 1.092 Step Time 3643000 7286.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33246e+03 2.45097e+04 1.79518e+04 1.75690e+02 3.40862e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57190e+04 -1.98474e+03 -2.59470e+05 6.43504e+02 -1.44714e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45522e+04 -9.01615e+04 5.01424e+04 2.91995e+02 1.28508e+02 Constr. rmsd 3.02694e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3643999 vol min/aver 0.295! load imb.: force 10.8% pme mesh/force 1.126 Step Time 3644000 7288.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44687e+03 2.41663e+04 1.80371e+04 1.65949e+02 3.40295e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58190e+04 -3.14525e+03 -2.58668e+05 6.28691e+02 -1.45147e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49986e+04 -9.01482e+04 5.01934e+04 2.94384e+02 1.92431e+02 Constr. rmsd 3.02117e-06 DD step 3644999 vol min/aver 0.287 load imb.: force 8.1% pme mesh/force 1.139 Step Time 3645000 7290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42488e+03 2.40591e+04 1.78745e+04 1.81846e+02 3.43724e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59379e+04 -2.03218e+03 -2.60021e+05 6.22323e+02 -1.45515e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49452e+04 -9.05701e+04 5.01487e+04 2.94098e+02 1.17248e+02 Constr. rmsd 3.07186e-06 DD step 3645999 vol min/aver 0.291 load imb.: force 13.1% pme mesh/force 1.056 Step Time 3646000 7292.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48353e+03 2.42878e+04 1.80913e+04 1.88838e+02 3.44027e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58944e+04 -1.97093e+03 -2.59651e+05 6.01750e+02 -1.44634e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56604e+04 -8.89737e+04 5.02275e+04 2.97927e+02 2.47990e+02 Constr. rmsd 2.88939e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3646999 vol min/aver 0.308! load imb.: force 10.0% pme mesh/force 1.132 Step Time 3647000 7294.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45976e+03 2.45392e+04 1.80906e+04 1.84565e+02 3.38251e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61467e+04 -2.26021e+03 -2.58582e+05 6.66612e+02 -1.43372e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51885e+04 -8.81838e+04 5.03153e+04 2.95401e+02 3.14988e+02 Constr. rmsd 3.02935e-06 DD step 3647999 vol min/aver 0.303 load imb.: force 12.2% pme mesh/force 1.120 Step Time 3648000 7296.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31878e+03 2.47600e+04 1.81024e+04 1.87816e+02 3.44477e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60005e+04 -2.41749e+03 -2.58853e+05 6.12223e+02 -1.43844e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49574e+04 -8.88867e+04 5.03948e+04 2.94164e+02 -3.54730e+02 Constr. rmsd 2.87742e-06 DD step 3648999 vol min/aver 0.304 load imb.: force 11.1% pme mesh/force 1.109 Step Time 3649000 7298.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61342e+03 2.43680e+04 1.79684e+04 1.96711e+02 3.52023e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60320e+04 -2.13977e+03 -2.59178e+05 6.27322e+02 -1.43991e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51522e+04 -8.88390e+04 5.03783e+04 2.95206e+02 7.25899e+01 Constr. rmsd 3.05278e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 3649999 vol min/aver 0.283! load imb.: force 10.3% pme mesh/force 1.093 Step Time 3650000 7300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33388e+03 2.43903e+04 1.78250e+04 2.00446e+02 3.47825e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60679e+04 -2.35504e+03 -2.59101e+05 6.20922e+02 -1.44540e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57722e+04 -8.87674e+04 5.02967e+04 2.98525e+02 1.28288e+02 Constr. rmsd 2.93707e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3650999 vol min/aver 0.292! load imb.: force 12.1% pme mesh/force 1.102 Step Time 3651000 7302.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63052e+03 2.43414e+04 1.81334e+04 2.20325e+02 3.45897e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57581e+04 -1.80505e+03 -2.59540e+05 6.17095e+02 -1.44186e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49049e+04 -8.92807e+04 5.01778e+04 2.93883e+02 -1.19379e+02 Constr. rmsd 2.89127e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3651999 vol min/aver 0.297! load imb.: force 10.8% pme mesh/force 1.138 Step Time 3652000 7304.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49884e+03 2.46965e+04 1.81382e+04 1.45110e+02 3.35933e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58504e+04 -2.42071e+03 -2.58921e+05 6.23864e+02 -1.44030e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51330e+04 -8.88966e+04 5.02236e+04 2.95103e+02 -4.34437e+02 Constr. rmsd 3.07629e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3652999 vol min/aver 0.296! load imb.: force 10.2% pme mesh/force 1.124 Step Time 3653000 7306.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49206e+03 2.40389e+04 1.80294e+04 1.66799e+02 3.53348e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61687e+04 -1.57788e+03 -2.59406e+05 5.94785e+02 -1.43960e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48714e+04 -8.90886e+04 5.03296e+04 2.93703e+02 5.09349e+02 Constr. rmsd 2.95243e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3653999 vol min/aver 0.304! load imb.: force 11.0% pme mesh/force 1.116 Step Time 3654000 7308.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49584e+03 2.46583e+04 1.78166e+04 1.50087e+02 3.52832e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60018e+04 -2.05016e+03 -2.59443e+05 6.23220e+02 -1.44219e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59116e+04 -8.83074e+04 5.03959e+04 2.99271e+02 -1.06060e+02 Constr. rmsd 2.94619e-06 DD step 3654999 vol min/aver 0.301 load imb.: force 10.7% pme mesh/force 1.100 Step Time 3655000 7310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71028e+03 2.44431e+04 1.79549e+04 2.35358e+02 3.40960e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59866e+04 -2.09112e+03 -2.58658e+05 6.05007e+02 -1.43404e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60019e+04 -8.74026e+04 5.05423e+04 2.99754e+02 4.06201e+02 Constr. rmsd 3.07378e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3655999 vol min/aver 0.315! load imb.: force 9.7% pme mesh/force 1.124 Step Time 3656000 7312.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.73195e+03 2.45732e+04 1.80190e+04 1.77848e+02 3.47046e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56893e+04 -2.60528e+03 -2.57887e+05 6.01313e+02 -1.43229e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56163e+04 -8.76130e+04 5.05175e+04 2.97690e+02 3.81663e+02 Constr. rmsd 2.98438e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3656999 vol min/aver 0.313! load imb.: force 12.5% pme mesh/force 1.161 Step Time 3657000 7314.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39795e+03 2.43524e+04 1.79090e+04 2.03471e+02 3.43087e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58569e+04 -2.16599e+03 -2.58441e+05 6.32961e+02 -1.43824e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55626e+04 -8.82610e+04 5.06358e+04 2.97403e+02 1.54084e+02 Constr. rmsd 2.78855e-06 DD step 3657999 vol min/aver 0.295 load imb.: force 11.5% pme mesh/force 1.074 Step Time 3658000 7316.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49403e+03 2.41357e+04 1.79697e+04 2.01522e+02 3.47546e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58352e+04 -2.27504e+03 -2.58582e+05 6.37307e+02 -1.44108e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52663e+04 -8.88414e+04 5.06927e+04 2.95817e+02 1.03624e+02 Constr. rmsd 3.00357e-06 DD step 3658999 vol min/aver 0.277 load imb.: force 8.5% pme mesh/force 1.128 Step Time 3659000 7318.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58632e+03 2.41134e+04 1.80198e+04 2.08969e+02 3.50585e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60679e+04 -2.46802e+03 -2.58309e+05 6.40750e+02 -1.43635e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48142e+04 -8.88203e+04 5.06686e+04 2.93397e+02 -6.18217e+01 Constr. rmsd 2.95033e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3659999 vol min/aver 0.271! load imb.: force 10.7% pme mesh/force 1.122 Step Time 3660000 7320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60852e+03 2.44730e+04 1.79013e+04 1.74535e+02 3.41222e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60424e+04 -2.69991e+03 -2.58620e+05 6.11712e+02 -1.44096e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46408e+04 -8.94554e+04 5.06306e+04 2.92469e+02 -5.81220e+02 Constr. rmsd 2.99982e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3660999 vol min/aver 0.293! load imb.: force 11.3% pme mesh/force 1.099 Step Time 3661000 7322.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40374e+03 2.40093e+04 1.80399e+04 2.10552e+02 3.51392e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61450e+04 -2.43285e+03 -2.59056e+05 6.15475e+02 -1.44551e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46591e+04 -8.98920e+04 5.06983e+04 2.92567e+02 3.79609e+01 Constr. rmsd 2.87252e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3661999 vol min/aver 0.282! load imb.: force 11.5% pme mesh/force 1.099 Step Time 3662000 7324.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46441e+03 2.44642e+04 1.78808e+04 1.64331e+02 3.42968e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59416e+04 -2.01101e+03 -2.60069e+05 6.13767e+02 -1.45122e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52568e+04 -8.98649e+04 5.08307e+04 2.95766e+02 1.76019e+02 Constr. rmsd 2.91372e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3662999 vol min/aver 0.308! load imb.: force 11.1% pme mesh/force 1.140 Step Time 3663000 7326.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43033e+03 2.40085e+04 1.79889e+04 2.31189e+02 3.56288e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62249e+04 -2.06027e+03 -2.59038e+05 6.30340e+02 -1.44021e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45233e+04 -8.94979e+04 5.09135e+04 2.91840e+02 1.15100e+02 Constr. rmsd 3.06900e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3663999 vol min/aver 0.323! load imb.: force 10.5% pme mesh/force 1.160 Step Time 3664000 7328.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57711e+03 2.44761e+04 1.78555e+04 1.95168e+02 3.39268e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62176e+04 -2.51341e+03 -2.59205e+05 5.91024e+02 -1.44413e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51890e+04 -8.92237e+04 5.10011e+04 2.95403e+02 -7.94431e+01 Constr. rmsd 2.94158e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3664999 vol min/aver 0.325! load imb.: force 11.5% pme mesh/force 1.115 Step Time 3665000 7330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31957e+03 2.44636e+04 1.78343e+04 1.79313e+02 3.46795e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60470e+04 -1.77050e+03 -2.59924e+05 5.87148e+02 -1.44796e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51472e+04 -8.96487e+04 5.08845e+04 2.95179e+02 2.02504e+02 Constr. rmsd 3.01028e-06 DD step 3665999 vol min/aver 0.292 load imb.: force 11.5% pme mesh/force 1.093 Step Time 3666000 7332.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43694e+03 2.42405e+04 1.79949e+04 1.86726e+02 3.44920e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61020e+04 -2.04236e+03 -2.59634e+05 6.02716e+02 -1.44663e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53704e+04 -8.92930e+04 5.08455e+04 2.96374e+02 -1.83394e+02 Constr. rmsd 2.98775e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3666999 vol min/aver 0.289! load imb.: force 12.2% pme mesh/force 1.127 Step Time 3667000 7334.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48858e+03 2.43640e+04 1.80734e+04 1.85575e+02 3.49928e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64022e+04 -2.32711e+03 -2.59230e+05 6.34407e+02 -1.43910e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51843e+04 -8.87257e+04 5.09061e+04 2.95378e+02 8.20984e+01 Constr. rmsd 2.89642e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3667999 vol min/aver 0.298! load imb.: force 12.5% pme mesh/force 1.123 Step Time 3668000 7336.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35214e+03 2.44051e+04 1.79159e+04 1.75212e+02 3.33816e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60074e+04 -2.48276e+03 -2.58878e+05 6.29664e+02 -1.44537e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48152e+04 -8.97215e+04 5.09448e+04 2.93403e+02 -1.57711e+02 Constr. rmsd 3.16283e-06 DD step 3668999 vol min/aver 0.269 load imb.: force 11.9% pme mesh/force 1.153 Step Time 3669000 7338.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47963e+03 2.44983e+04 1.81143e+04 1.97702e+02 3.44345e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61092e+04 -2.97398e+03 -2.58590e+05 6.44814e+02 -1.44076e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56866e+04 -8.83898e+04 5.10123e+04 2.98067e+02 -4.39522e+02 Constr. rmsd 2.98164e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3669999 vol min/aver 0.265! load imb.: force 11.3% pme mesh/force 1.109 Step Time 3670000 7340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37776e+03 2.43049e+04 1.81105e+04 1.98782e+02 3.38905e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60526e+04 -2.23634e+03 -2.59098e+05 5.98744e+02 -1.44302e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56736e+04 -8.86279e+04 5.10480e+04 2.97997e+02 3.65067e+02 Constr. rmsd 2.91515e-06 DD step 3670999 vol min/aver 0.266 load imb.: force 10.3% pme mesh/force 1.172 Step Time 3671000 7342.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34538e+03 2.43537e+04 1.79429e+04 1.84038e+02 3.27002e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60500e+04 -2.01959e+03 -2.59244e+05 6.35174e+02 -1.44482e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52869e+04 -8.91954e+04 5.11576e+04 2.95927e+02 2.03189e+02 Constr. rmsd 2.96162e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3671999 vol min/aver 0.286! load imb.: force 10.9% pme mesh/force 1.108 Step Time 3672000 7344.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56477e+03 2.45476e+04 1.78348e+04 2.27236e+02 3.32991e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61280e+04 -1.96876e+03 -2.58876e+05 6.93241e+02 -1.43519e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62021e+04 -8.73166e+04 5.11011e+04 3.00826e+02 -1.15965e+02 Constr. rmsd 3.02908e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3672999 vol min/aver 0.307! load imb.: force 10.3% pme mesh/force 1.146 Step Time 3673000 7346.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62606e+03 2.44334e+04 1.78976e+04 1.74553e+02 3.46349e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61492e+04 -2.27194e+03 -2.58591e+05 6.24499e+02 -1.43494e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48519e+04 -8.86420e+04 5.10931e+04 2.93599e+02 -5.11113e+01 Constr. rmsd 3.00865e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3673999 vol min/aver 0.315! load imb.: force 10.0% pme mesh/force 1.190 Step Time 3674000 7348.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50859e+03 2.49975e+04 1.78763e+04 1.58765e+02 3.37884e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63309e+04 -2.73076e+03 -2.58591e+05 6.17057e+02 -1.43454e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49002e+04 -8.85538e+04 5.11776e+04 2.93857e+02 -1.58329e+02 Constr. rmsd 2.95210e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3674999 vol min/aver 0.306! load imb.: force 15.2% pme mesh/force 1.063 Step Time 3675000 7350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45896e+03 2.41837e+04 1.79412e+04 1.82041e+02 3.49172e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63724e+04 -1.71877e+03 -2.59800e+05 6.08928e+02 -1.44280e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45015e+04 -8.97786e+04 5.12027e+04 2.91724e+02 1.76938e+02 Constr. rmsd 2.91688e-06 DD step 3675999 vol min/aver 0.304 load imb.: force 11.4% pme mesh/force 1.246 Step Time 3676000 7352.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45455e+03 2.42395e+04 1.80268e+04 2.02908e+02 3.43522e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62364e+04 -1.84160e+03 -2.60233e+05 6.01549e+02 -1.44878e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46888e+04 -9.01893e+04 5.12850e+04 2.92726e+02 1.10280e+02 Constr. rmsd 2.81601e-06 DD step 3676999 vol min/aver 0.305 load imb.: force 9.7% pme mesh/force 1.111 Step Time 3677000 7354.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60837e+03 2.42995e+04 1.78477e+04 1.93974e+02 3.32645e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61323e+04 -2.19812e+03 -2.59173e+05 6.05745e+02 -1.44357e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54760e+04 -8.88813e+04 5.12278e+04 2.96939e+02 -2.17679e+02 Constr. rmsd 3.04579e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3677999 vol min/aver 0.294! load imb.: force 10.4% pme mesh/force 1.135 Step Time 3678000 7356.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39000e+03 2.43414e+04 1.79084e+04 2.08518e+02 3.40956e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62961e+04 -1.92081e+03 -2.59608e+05 5.97921e+02 -1.44377e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53087e+04 -8.90686e+04 5.13444e+04 2.96044e+02 7.90988e+01 Constr. rmsd 2.98354e-06 DD step 3678999 vol min/aver 0.289 load imb.: force 9.3% pme mesh/force 1.171 Step Time 3679000 7358.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46178e+03 2.41753e+04 1.78155e+04 1.50606e+02 3.28476e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59326e+04 -1.76222e+03 -2.59905e+05 6.58662e+02 -1.45187e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52669e+04 -8.99206e+04 5.13389e+04 2.95820e+02 9.25648e+01 Constr. rmsd 2.88061e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3679999 vol min/aver 0.285! load imb.: force 13.9% pme mesh/force 1.117 Step Time 3680000 7360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37634e+03 2.42464e+04 1.79108e+04 1.85056e+02 3.43073e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61860e+04 -2.34150e+03 -2.59498e+05 5.76350e+02 -1.44928e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59843e+04 -8.89436e+04 5.14136e+04 2.99660e+02 1.41178e+01 Constr. rmsd 3.12841e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3680999 vol min/aver 0.319! load imb.: force 10.8% pme mesh/force 1.166 Step Time 3681000 7362.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67401e+03 2.44461e+04 1.79005e+04 1.69215e+02 3.46354e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63131e+04 -2.54255e+03 -2.58810e+05 6.16169e+02 -1.43770e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61207e+04 -8.76496e+04 5.15106e+04 3.00390e+02 -1.06917e+02 Constr. rmsd 3.30902e-06 DD step 3681999 vol min/aver 0.315 load imb.: force 10.7% pme mesh/force 1.068 Step Time 3682000 7364.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51501e+03 2.46516e+04 1.79737e+04 1.66769e+02 3.46435e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66179e+04 -2.48133e+03 -2.58953e+05 5.94597e+02 -1.43451e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62688e+04 -8.71817e+04 5.15590e+04 3.01183e+02 5.15728e+01 Constr. rmsd 3.20737e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3682999 vol min/aver 0.287! load imb.: force 9.4% pme mesh/force 1.087 Step Time 3683000 7366.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62444e+03 2.46253e+04 1.80800e+04 2.10040e+02 3.47989e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63572e+04 -2.49588e+03 -2.59063e+05 6.20703e+02 -1.43561e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53054e+04 -8.82557e+04 5.15504e+04 2.96026e+02 -1.95824e+02 Constr. rmsd 2.97915e-06 DD step 3683999 vol min/aver 0.286 load imb.: force 13.6% pme mesh/force 1.107 Step Time 3684000 7368.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56991e+03 2.44955e+04 1.79851e+04 2.03201e+02 3.37848e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66505e+04 -2.65375e+03 -2.59118e+05 5.89418e+02 -1.43900e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46937e+04 -8.92062e+04 5.15955e+04 2.92752e+02 -5.47531e+01 Constr. rmsd 2.93291e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3684999 vol min/aver 0.290! load imb.: force 9.8% pme mesh/force 1.141 Step Time 3685000 7370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28178e+03 2.41028e+04 1.79787e+04 1.64599e+02 3.36985e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64412e+04 -2.15616e+03 -2.59512e+05 6.21111e+02 -1.44708e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57321e+04 -8.89759e+04 5.14849e+04 2.98310e+02 -3.19259e+02 Constr. rmsd 3.18751e-06 DD step 3685999 vol min/aver 0.274 load imb.: force 11.4% pme mesh/force 1.111 Step Time 3686000 7372.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32963e+03 2.42040e+04 1.80210e+04 1.84597e+02 3.35785e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62149e+04 -2.06220e+03 -2.58957e+05 6.19291e+02 -1.44088e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49904e+04 -8.90979e+04 5.15366e+04 2.94340e+02 2.68549e+02 Constr. rmsd 2.86649e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3686999 vol min/aver 0.236! load imb.: force 11.7% pme mesh/force 1.131 Step Time 3687000 7374.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59754e+03 2.42144e+04 1.79620e+04 1.62450e+02 3.40241e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61851e+04 -2.05044e+03 -2.58983e+05 6.40455e+02 -1.43869e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46998e+04 -8.91689e+04 5.16279e+04 2.92785e+02 -1.76407e+01 Constr. rmsd 2.91961e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 3687999 vol min/aver 0.240! load imb.: force 9.5% pme mesh/force 1.121 Step Time 3688000 7376.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46760e+03 2.44143e+04 1.81315e+04 1.90490e+02 3.44482e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63280e+04 -2.05356e+03 -2.58763e+05 6.03117e+02 -1.43237e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45139e+04 -8.87227e+04 5.16590e+04 2.91790e+02 -4.52082e+02 Constr. rmsd 2.99080e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 3688999 vol min/aver 0.249! load imb.: force 10.7% pme mesh/force 1.133 Step Time 3689000 7378.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59769e+03 2.42237e+04 1.80223e+04 2.08723e+02 3.46862e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65135e+04 -1.47919e+03 -2.59915e+05 6.46728e+02 -1.43713e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56928e+04 -8.80206e+04 5.15973e+04 2.98100e+02 2.61951e+02 Constr. rmsd 3.08840e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3689999 vol min/aver 0.275! load imb.: force 8.5% pme mesh/force 1.080 Step Time 3690000 7380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61089e+03 2.40138e+04 1.80465e+04 1.63124e+02 3.38250e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62013e+04 -1.71540e+03 -2.59535e+05 6.28990e+02 -1.44203e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57050e+04 -8.84982e+04 5.16162e+04 2.98165e+02 -4.62152e+02 Constr. rmsd 3.00439e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 3690999 vol min/aver 0.267! load imb.: force 10.9% pme mesh/force 1.143 Step Time 3691000 7382.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50294e+03 2.41124e+04 1.80068e+04 1.66392e+02 3.36284e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65625e+04 -2.50093e+03 -2.58954e+05 6.08235e+02 -1.44133e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51094e+04 -8.90237e+04 5.16988e+04 2.94977e+02 -1.43060e+02 Constr. rmsd 3.00841e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3691999 vol min/aver 0.281! load imb.: force 10.5% pme mesh/force 1.139 Step Time 3692000 7384.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55546e+03 2.40119e+04 1.79860e+04 2.16263e+02 3.37207e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63317e+04 -2.25908e+03 -2.59493e+05 6.71001e+02 -1.44607e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60007e+04 -8.86066e+04 5.16255e+04 2.99748e+02 -1.47961e+02 Constr. rmsd 2.95176e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 3692999 vol min/aver 0.318! load imb.: force 11.0% pme mesh/force 1.113 Step Time 3693000 7386.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47915e+03 2.43900e+04 1.78716e+04 1.87361e+02 3.39633e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61619e+04 -2.25543e+03 -2.58930e+05 6.17358e+02 -1.44082e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47077e+04 -8.93743e+04 5.15393e+04 2.92827e+02 -1.65793e+01 Constr. rmsd 3.08157e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3693999 vol min/aver 0.329! load imb.: force 16.1% pme mesh/force 1.068 Step Time 3694000 7388.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56743e+03 2.46060e+04 1.79581e+04 2.12421e+02 3.32583e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60521e+04 -2.04995e+03 -2.58802e+05 6.49522e+02 -1.43480e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60447e+04 -8.74354e+04 5.16580e+04 2.99983e+02 9.21741e+01 Constr. rmsd 3.18845e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 3694999 vol min/aver 0.328! load imb.: force 10.2% pme mesh/force 1.144 Step Time 3695000 7390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56535e+03 2.45694e+04 1.80086e+04 2.58032e+02 3.44965e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62130e+04 -1.94879e+03 -2.59066e+05 6.05266e+02 -1.43345e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50310e+04 -8.83140e+04 5.17826e+04 2.94557e+02 -5.66247e+01 Constr. rmsd 2.94701e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3695999 vol min/aver 0.325! load imb.: force 9.1% pme mesh/force 1.138 Step Time 3696000 7392.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57916e+03 2.43426e+04 1.78928e+04 1.98472e+02 3.44121e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63207e+04 -2.59623e+03 -2.58742e+05 6.56792e+02 -1.43907e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56674e+04 -8.82392e+04 5.18356e+04 2.97964e+02 6.91511e+01 Constr. rmsd 2.91370e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3696999 vol min/aver 0.312! load imb.: force 10.6% pme mesh/force 1.099 Step Time 3697000 7394.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38117e+03 2.40742e+04 1.80401e+04 2.26784e+02 3.48632e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60909e+04 -1.95468e+03 -2.58936e+05 6.31646e+02 -1.43959e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50969e+04 -8.88624e+04 5.18764e+04 2.94910e+02 1.28825e+02 Constr. rmsd 3.04177e-06 DD step 3697999 vol min/aver 0.322 load imb.: force 12.4% pme mesh/force 1.079 Step Time 3698000 7396.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51252e+03 2.39822e+04 1.77520e+04 1.68416e+02 3.41119e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61446e+04 -2.32652e+03 -2.59034e+05 6.10718e+02 -1.44779e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48284e+04 -8.99507e+04 5.19909e+04 2.93473e+02 -5.37257e+02 Constr. rmsd 3.04871e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3698999 vol min/aver 0.319! load imb.: force 11.1% pme mesh/force 1.081 Step Time 3699000 7398.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58700e+03 2.42898e+04 1.80354e+04 1.89616e+02 3.35498e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62956e+04 -1.76783e+03 -2.59987e+05 6.46323e+02 -1.44356e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54203e+04 -8.89360e+04 5.21183e+04 2.96641e+02 -1.62813e+02 Constr. rmsd 2.98746e-06 DD step 3699999 vol min/aver 0.331 load imb.: force 10.5% pme mesh/force 1.133 Step Time 3700000 7400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57298e+03 2.44950e+04 1.81907e+04 1.75365e+02 3.38156e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61476e+04 -2.57071e+03 -2.58474e+05 6.31441e+02 -1.43451e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58022e+04 -8.76483e+04 5.19698e+04 2.98686e+02 -2.49595e+02 Constr. rmsd 3.14290e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3700999 vol min/aver 0.339! load imb.: force 11.0% pme mesh/force 1.098 Step Time 3701000 7402.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42785e+03 2.41650e+04 1.79764e+04 1.80543e+02 3.47627e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62088e+04 -2.30192e+03 -2.58959e+05 6.23897e+02 -1.44202e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50042e+04 -8.91980e+04 5.20221e+04 2.94414e+02 3.51631e+02 Constr. rmsd 3.06175e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3701999 vol min/aver 0.326! load imb.: force 9.1% pme mesh/force 1.096 Step Time 3702000 7404.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63394e+03 2.44818e+04 1.80942e+04 1.85004e+02 3.43561e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58141e+04 -1.78105e+03 -2.59476e+05 6.19319e+02 -1.43993e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54310e+04 -8.85618e+04 5.20620e+04 2.96699e+02 -2.57748e+02 Constr. rmsd 2.97851e-06 DD step 3702999 vol min/aver 0.317 load imb.: force 9.8% pme mesh/force 1.129 Step Time 3703000 7406.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46772e+03 2.45504e+04 1.80807e+04 2.09298e+02 3.42584e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62511e+04 -2.20719e+03 -2.58783e+05 5.85318e+02 -1.43420e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46220e+04 -8.87984e+04 5.21512e+04 2.92368e+02 -5.08936e+01 Constr. rmsd 3.03093e-06 DD step 3703999 vol min/aver 0.316 load imb.: force 8.8% pme mesh/force 1.109 Step Time 3704000 7408.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44789e+03 2.45521e+04 1.77987e+04 1.85723e+02 3.44269e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60107e+04 -1.81026e+03 -2.58868e+05 6.17199e+02 -1.43623e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48185e+04 -8.88044e+04 5.21641e+04 2.93420e+02 1.40005e+02 Constr. rmsd 2.87261e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3704999 vol min/aver 0.289! load imb.: force 10.7% pme mesh/force 1.137 Step Time 3705000 7410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37598e+03 2.39476e+04 1.80325e+04 2.11534e+02 3.43618e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62813e+04 -2.30274e+03 -2.58623e+05 6.29841e+02 -1.44011e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42148e+04 -8.97962e+04 5.19834e+04 2.90189e+02 5.78643e+01 Constr. rmsd 2.90717e-06 DD step 3705999 vol min/aver 0.304 load imb.: force 12.4% pme mesh/force 1.114 Step Time 3706000 7412.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62910e+03 2.43474e+04 1.80233e+04 1.72197e+02 3.43269e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60361e+04 -2.38596e+03 -2.58597e+05 5.96754e+02 -1.43746e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52731e+04 -8.84726e+04 5.21481e+04 2.95853e+02 -2.03752e+02 Constr. rmsd 3.10716e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 3706999 vol min/aver 0.321! load imb.: force 13.4% pme mesh/force 1.139 Step Time 3707000 7414.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39822e+03 2.42998e+04 1.78459e+04 1.74224e+02 3.48073e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59453e+04 -2.02069e+03 -2.59452e+05 6.31721e+02 -1.44697e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54608e+04 -8.92359e+04 5.22268e+04 2.96858e+02 5.67933e+02 Constr. rmsd 3.13050e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3707999 vol min/aver 0.337! load imb.: force 14.1% pme mesh/force 1.212 Step Time 3708000 7416.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45382e+03 2.39595e+04 1.80307e+04 1.79403e+02 3.44301e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62134e+04 -2.02410e+03 -2.59475e+05 6.26360e+02 -1.44593e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49571e+04 -8.96357e+04 5.22624e+04 2.94162e+02 -1.41063e+01 Constr. rmsd 2.93021e-06 DD step 3708999 vol min/aver 0.348 load imb.: force 12.1% pme mesh/force 1.137 Step Time 3709000 7418.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42400e+03 2.41182e+04 1.81209e+04 1.68809e+02 3.42415e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58029e+04 -2.01043e+03 -2.59000e+05 6.44126e+02 -1.44307e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54482e+04 -8.88590e+04 5.23395e+04 2.96791e+02 -5.88480e+01 Constr. rmsd 3.04904e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3709999 vol min/aver 0.333! load imb.: force 10.9% pme mesh/force 1.145 Step Time 3710000 7420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45261e+03 2.43558e+04 1.80267e+04 1.59633e+02 3.34614e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59568e+04 -2.64017e+03 -2.58353e+05 6.54279e+02 -1.44041e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51895e+04 -8.88519e+04 5.23713e+04 2.95406e+02 -1.02063e+03 Constr. rmsd 2.97570e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 3710999 vol min/aver 0.341! load imb.: force 11.1% pme mesh/force 1.118 Step Time 3711000 7422.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53568e+03 2.45682e+04 1.79945e+04 1.87403e+02 3.40959e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60668e+04 -2.78792e+03 -2.58032e+05 6.42369e+02 -1.43416e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57075e+04 -8.77080e+04 5.23673e+04 2.98179e+02 -3.60485e+02 Constr. rmsd 3.07738e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3711999 vol min/aver 0.330! load imb.: force 11.0% pme mesh/force 1.132 Step Time 3712000 7424.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52761e+03 2.45671e+04 1.81849e+04 1.70240e+02 3.48421e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58854e+04 -2.06240e+03 -2.58796e+05 6.52050e+02 -1.43387e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49737e+04 -8.84134e+04 5.25404e+04 2.94251e+02 2.74541e+01 Constr. rmsd 3.24175e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3712999 vol min/aver 0.311! load imb.: force 9.0% pme mesh/force 1.112 Step Time 3713000 7426.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55367e+03 2.43144e+04 1.80417e+04 1.96949e+02 3.45125e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60281e+04 -2.37850e+03 -2.57947e+05 6.03252e+02 -1.43136e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60529e+04 -8.70834e+04 5.25591e+04 3.00027e+02 -3.37225e+02 Constr. rmsd 3.11824e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3713999 vol min/aver 0.310! load imb.: force 11.1% pme mesh/force 1.123 Step Time 3714000 7428.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57584e+03 2.42779e+04 1.81334e+04 1.80931e+02 3.40597e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59760e+04 -2.38952e+03 -2.58464e+05 6.14472e+02 -1.43688e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59824e+04 -8.77060e+04 5.25908e+04 2.99650e+02 -6.81618e+02 Constr. rmsd 2.86052e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3714999 vol min/aver 0.310! load imb.: force 11.0% pme mesh/force 1.126 Step Time 3715000 7430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72226e+03 2.43288e+04 1.78658e+04 2.12937e+02 3.49547e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62017e+04 -2.77705e+03 -2.58467e+05 6.51410e+02 -1.43765e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58875e+04 -8.78778e+04 5.28081e+04 2.99142e+02 3.90996e+01 Constr. rmsd 3.02893e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3715999 vol min/aver 0.313! load imb.: force 11.6% pme mesh/force 1.126 Step Time 3716000 7432.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39267e+03 2.37939e+04 1.81799e+04 2.00278e+02 3.43474e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61899e+04 -1.87354e+03 -2.59361e+05 6.19223e+02 -1.44424e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50052e+04 -8.94183e+04 5.27295e+04 2.94420e+02 -3.27480e+02 Constr. rmsd 3.05216e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 3716999 vol min/aver 0.273! load imb.: force 11.5% pme mesh/force 1.129 Step Time 3717000 7434.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42354e+03 2.45366e+04 1.81340e+04 1.92961e+02 3.46557e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61547e+04 -1.92026e+03 -2.59474e+05 6.02830e+02 -1.43884e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47249e+04 -8.91590e+04 5.28372e+04 2.92919e+02 4.78749e+02 Constr. rmsd 2.87923e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3717999 vol min/aver 0.279! load imb.: force 11.7% pme mesh/force 1.131 Step Time 3718000 7436.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51822e+03 2.41555e+04 1.79274e+04 2.19492e+02 3.51430e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63404e+04 -2.49573e+03 -2.59452e+05 6.27704e+02 -1.44645e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55438e+04 -8.91012e+04 5.30171e+04 2.97302e+02 -2.18372e+02 Constr. rmsd 3.03408e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3718999 vol min/aver 0.305! load imb.: force 9.8% pme mesh/force 1.135 Step Time 3719000 7438.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46254e+03 2.40554e+04 1.78672e+04 1.85294e+02 3.35621e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61458e+04 -2.45989e+03 -2.58834e+05 6.15894e+02 -1.44606e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52084e+04 -8.93975e+04 5.30150e+04 2.95507e+02 -2.39221e+02 Constr. rmsd 3.07773e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3719999 vol min/aver 0.323! load imb.: force 9.0% pme mesh/force 1.112 Step Time 3720000 7440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32421e+03 2.41610e+04 1.79584e+04 1.62503e+02 3.41190e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62392e+04 -3.06565e+03 -2.57795e+05 5.89152e+02 -1.44015e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46246e+04 -8.93902e+04 5.31026e+04 2.92382e+02 2.85480e+02 Constr. rmsd 2.89092e-06 DD step 3720999 vol min/aver 0.304 load imb.: force 10.1% pme mesh/force 1.130 Step Time 3721000 7442.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61927e+03 2.43819e+04 1.78910e+04 1.90173e+02 3.35819e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62743e+04 -2.33571e+03 -2.59046e+05 6.29678e+02 -1.44038e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51544e+04 -8.88833e+04 5.31524e+04 2.95218e+02 -3.38326e+02 Constr. rmsd 3.05057e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3721999 vol min/aver 0.314! load imb.: force 8.0% pme mesh/force 1.140 Step Time 3722000 7444.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72453e+03 2.39732e+04 1.79923e+04 2.16447e+02 3.48497e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63304e+04 -2.50847e+03 -2.58593e+05 6.68157e+02 -1.43712e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52989e+04 -8.84126e+04 5.31751e+04 2.95991e+02 -6.39658e+01 Constr. rmsd 2.92032e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3722999 vol min/aver 0.318! load imb.: force 8.7% pme mesh/force 1.126 Step Time 3723000 7446.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40130e+03 2.42736e+04 1.79756e+04 2.21929e+02 3.46264e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62577e+04 -2.40745e+03 -2.59344e+05 6.19678e+02 -1.44539e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56702e+04 -8.88686e+04 5.32461e+04 2.97979e+02 1.97313e+02 Constr. rmsd 2.99447e-06 DD step 3723999 vol min/aver 0.318 load imb.: force 12.2% pme mesh/force 1.100 Step Time 3724000 7448.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49729e+03 2.44888e+04 1.78896e+04 1.72572e+02 3.39616e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62620e+04 -2.95226e+03 -2.58637e+05 6.54086e+02 -1.44229e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57391e+04 -8.84897e+04 5.32395e+04 2.98347e+02 -2.34447e+02 Constr. rmsd 3.04676e-06 DD step 3724999 vol min/aver 0.318 load imb.: force 9.2% pme mesh/force 1.163 Step Time 3725000 7450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42827e+03 2.41497e+04 1.77879e+04 1.83341e+02 3.42866e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60438e+04 -2.11685e+03 -2.59322e+05 6.03359e+02 -1.44814e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41518e+04 -9.06618e+04 5.32275e+04 2.89852e+02 4.51006e+01 Constr. rmsd 2.98550e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3725999 vol min/aver 0.320! load imb.: force 11.5% pme mesh/force 1.162 Step Time 3726000 7452.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55473e+03 2.41466e+04 1.79859e+04 1.80222e+02 3.48134e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60810e+04 -2.35232e+03 -2.58937e+05 6.08325e+02 -1.44251e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51593e+04 -8.90916e+04 5.31585e+04 2.95244e+02 -2.91720e+02 Constr. rmsd 3.13415e-06 DD step 3726999 vol min/aver 0.320 load imb.: force 11.0% pme mesh/force 1.138 Step Time 3727000 7454.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42579e+03 2.38594e+04 1.82019e+04 2.59170e+02 3.44344e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59189e+04 -3.22314e+03 -2.58121e+05 5.58518e+02 -1.44677e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50899e+04 -8.95867e+04 5.31820e+04 2.94873e+02 3.09958e+01 Constr. rmsd 3.03063e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3727999 vol min/aver 0.324! load imb.: force 8.2% pme mesh/force 1.137 Step Time 3728000 7456.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65587e+03 2.43211e+04 1.79823e+04 1.87009e+02 3.46446e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61215e+04 -2.11027e+03 -2.59537e+05 6.12560e+02 -1.44302e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56760e+04 -8.86265e+04 5.33548e+04 2.98010e+02 1.72906e+02 Constr. rmsd 2.97112e-06 DD step 3728999 vol min/aver 0.352 load imb.: force 8.5% pme mesh/force 1.118 Step Time 3729000 7458.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47969e+03 2.42337e+04 1.81227e+04 1.97903e+02 3.35132e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61326e+04 -2.89010e+03 -2.58753e+05 6.42528e+02 -1.44483e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50366e+04 -8.94463e+04 5.34134e+04 2.94587e+02 -5.85992e+02 Constr. rmsd 2.90863e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3729999 vol min/aver 0.334! load imb.: force 8.8% pme mesh/force 1.137 Step Time 3730000 7460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50210e+03 2.40680e+04 1.79142e+04 1.77814e+02 3.45710e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61378e+04 -2.24086e+03 -2.59150e+05 6.16818e+02 -1.44517e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47053e+04 -8.98119e+04 5.33242e+04 2.92814e+02 1.20759e+02 Constr. rmsd 3.00647e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3730999 vol min/aver 0.333! load imb.: force 9.6% pme mesh/force 1.128 Step Time 3731000 7462.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46101e+03 2.39227e+04 1.79569e+04 1.47921e+02 3.43911e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61170e+04 -2.07955e+03 -2.59766e+05 6.06391e+02 -1.45194e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53396e+04 -8.98544e+04 5.34653e+04 2.96209e+02 2.44405e+02 Constr. rmsd 2.90179e-06 DD step 3731999 vol min/aver 0.329 load imb.: force 11.6% pme mesh/force 1.110 Step Time 3732000 7464.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35615e+03 2.43127e+04 1.80588e+04 1.93095e+02 3.48179e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57784e+04 -2.54635e+03 -2.58288e+05 6.79605e+02 -1.43974e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57598e+04 -8.82144e+04 5.34009e+04 2.98459e+02 6.09732e+02 Constr. rmsd 3.18807e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3732999 vol min/aver 0.314! load imb.: force 11.1% pme mesh/force 1.117 Step Time 3733000 7466.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68249e+03 2.45162e+04 1.79758e+04 1.57087e+02 3.48771e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61892e+04 -3.01632e+03 -2.58060e+05 5.88157e+02 -1.43479e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53577e+04 -8.81217e+04 5.34306e+04 2.96306e+02 -7.22321e+01 Constr. rmsd 3.01305e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3733999 vol min/aver 0.330! load imb.: force 8.9% pme mesh/force 1.095 Step Time 3734000 7468.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44464e+03 2.41042e+04 1.80507e+04 1.74795e+02 3.49099e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60005e+04 -1.69445e+03 -2.59834e+05 6.13095e+02 -1.44650e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52109e+04 -8.94391e+04 5.35413e+04 2.95521e+02 1.22520e+02 Constr. rmsd 2.90028e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3734999 vol min/aver 0.328! load imb.: force 9.8% pme mesh/force 1.088 Step Time 3735000 7470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58372e+03 2.41604e+04 1.80323e+04 1.81853e+02 3.35833e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60259e+04 -2.24346e+03 -2.58932e+05 6.19597e+02 -1.44213e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54612e+04 -8.87518e+04 5.35619e+04 2.96860e+02 -2.38100e+02 Constr. rmsd 3.00955e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 3735999 vol min/aver 0.326! load imb.: force 10.7% pme mesh/force 1.083 Step Time 3736000 7472.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63338e+03 2.43834e+04 1.79628e+04 1.81133e+02 3.37285e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58503e+04 -2.44566e+03 -2.58505e+05 6.21184e+02 -1.43946e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56055e+04 -8.83404e+04 5.35747e+04 2.97633e+02 -4.61577e+01 Constr. rmsd 3.09352e-06 DD step 3736999 vol min/aver 0.312 load imb.: force 8.7% pme mesh/force 1.076 Step Time 3737000 7474.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41613e+03 2.43383e+04 1.81489e+04 1.78221e+02 3.39068e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61198e+04 -2.51671e+03 -2.58810e+05 5.67228e+02 -1.44168e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48959e+04 -8.92719e+04 5.35255e+04 2.93834e+02 1.82684e+01 Constr. rmsd 3.07701e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3737999 vol min/aver 0.304! load imb.: force 10.8% pme mesh/force 1.054 Step Time 3738000 7476.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47461e+03 2.45241e+04 1.80983e+04 1.75455e+02 3.41896e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61259e+04 -2.18602e+03 -2.58855e+05 6.13607e+02 -1.43610e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55205e+04 -8.80892e+04 5.36737e+04 2.97177e+02 -4.27343e+01 Constr. rmsd 3.12143e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3738999 vol min/aver 0.325! load imb.: force 10.9% pme mesh/force 1.101 Step Time 3739000 7478.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44883e+03 2.44184e+04 1.79059e+04 1.78409e+02 3.49112e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61567e+04 -3.02554e+03 -2.58984e+05 6.36171e+02 -1.44774e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52429e+04 -8.95314e+04 5.37911e+04 2.95692e+02 -5.97135e+01 Constr. rmsd 2.93276e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3739999 vol min/aver 0.339! load imb.: force 10.2% pme mesh/force 1.123 Step Time 3740000 7480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46769e+03 2.42801e+04 1.79193e+04 1.82306e+02 3.44697e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62366e+04 -1.95705e+03 -2.59527e+05 6.17731e+02 -1.44334e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49686e+04 -8.93652e+04 5.39413e+04 2.94224e+02 4.89815e+02 Constr. rmsd 3.02097e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3740999 vol min/aver 0.324! load imb.: force 9.8% pme mesh/force 1.113 Step Time 3741000 7482.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54157e+03 2.45455e+04 1.79556e+04 1.81543e+02 3.45940e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60911e+04 -1.90655e+03 -2.59841e+05 5.93167e+02 -1.44380e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55493e+04 -8.88305e+04 5.39156e+04 2.97332e+02 1.90499e+02 Constr. rmsd 3.05701e-06 DD step 3741999 vol min/aver 0.333 load imb.: force 11.2% pme mesh/force 1.090 Step Time 3742000 7484.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45497e+03 2.42285e+04 1.79095e+04 2.07348e+02 3.40196e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62890e+04 -3.04931e+03 -2.58601e+05 5.96834e+02 -1.44563e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52804e+04 -8.92821e+04 5.39081e+04 2.95893e+02 -2.52278e+02 Constr. rmsd 3.02046e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3742999 vol min/aver 0.326! load imb.: force 9.4% pme mesh/force 1.080 Step Time 3743000 7486.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63469e+03 2.46558e+04 1.82227e+04 1.97735e+02 3.51035e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62300e+04 -2.16971e+03 -2.59572e+05 6.20766e+02 -1.43670e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50466e+04 -8.86230e+04 5.42050e+04 2.94641e+02 2.67888e+02 Constr. rmsd 3.05132e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3743999 vol min/aver 0.321! load imb.: force 12.4% pme mesh/force 1.109 Step Time 3744000 7488.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38018e+03 2.41138e+04 1.81451e+04 1.92829e+02 3.42637e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63005e+04 -2.28500e+03 -2.59716e+05 6.24254e+02 -1.44818e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56966e+04 -8.91216e+04 5.40198e+04 2.98120e+02 -3.90117e+02 Constr. rmsd 3.02687e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3744999 vol min/aver 0.338! load imb.: force 8.9% pme mesh/force 1.084 Step Time 3745000 7490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49904e+03 2.39795e+04 1.78635e+04 2.16224e+02 3.45508e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62960e+04 -2.84536e+03 -2.58512e+05 6.75146e+02 -1.44372e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53066e+04 -8.90660e+04 5.38842e+04 2.96032e+02 1.08809e+02 Constr. rmsd 3.05867e-06 DD step 3745999 vol min/aver 0.329 load imb.: force 9.5% pme mesh/force 1.098 Step Time 3746000 7492.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52832e+03 2.44426e+04 1.80604e+04 1.76286e+02 3.61338e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63763e+04 -2.30527e+03 -2.59399e+05 5.87280e+02 -1.43920e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57033e+04 -8.82163e+04 5.40383e+04 2.98156e+02 1.12559e+02 Constr. rmsd 2.92062e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3746999 vol min/aver 0.312! load imb.: force 10.7% pme mesh/force 1.092 Step Time 3747000 7494.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30267e+03 2.40848e+04 1.81610e+04 1.87190e+02 3.41699e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64013e+04 -3.57175e+03 -2.57445e+05 5.85263e+02 -1.43877e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61024e+04 -8.77750e+04 5.39452e+04 3.00292e+02 -5.88720e+02 Constr. rmsd 3.08629e-06 DD step 3747999 vol min/aver 0.318 load imb.: force 12.7% pme mesh/force 1.085 Step Time 3748000 7496.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60966e+03 2.43816e+04 1.81429e+04 1.67651e+02 3.47255e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60558e+04 -2.94499e+03 -2.57831e+05 6.09684e+02 -1.43337e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57037e+04 -8.76329e+04 5.41064e+04 2.98158e+02 -3.38748e+02 Constr. rmsd 3.02445e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3748999 vol min/aver 0.309! load imb.: force 10.4% pme mesh/force 1.114 Step Time 3749000 7498.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72432e+03 2.45786e+04 1.81078e+04 1.87179e+02 3.49119e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61880e+04 -2.38520e+03 -2.58790e+05 6.11059e+02 -1.43287e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57288e+04 -8.75582e+04 5.41162e+04 2.98292e+02 -1.14425e+02 Constr. rmsd 3.05452e-06 DD step 3749999 vol min/aver 0.303 load imb.: force 10.2% pme mesh/force 1.096 Step Time 3750000 7500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49790e+03 2.46647e+04 1.78924e+04 1.99187e+02 3.41367e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62345e+04 -1.85212e+03 -2.59261e+05 5.83858e+02 -1.43627e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60762e+04 -8.75503e+04 5.40386e+04 3.00152e+02 2.46418e+02 Constr. rmsd 3.04562e-06 DD step 3750999 vol min/aver 0.308 load imb.: force 8.8% pme mesh/force 1.086 Step Time 3751000 7502.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70988e+03 2.42055e+04 1.78706e+04 2.13327e+02 3.32110e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60916e+04 -2.11594e+03 -2.59715e+05 5.88619e+02 -1.44830e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50691e+04 -8.97613e+04 5.41486e+04 2.94761e+02 -4.67290e+01 Constr. rmsd 2.96409e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3751999 vol min/aver 0.311! load imb.: force 23.1% pme mesh/force 1.040 Step Time 3752000 7504.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49470e+03 2.40989e+04 1.78152e+04 1.95796e+02 3.27316e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60579e+04 -1.88885e+03 -2.59464e+05 5.97524e+02 -1.44819e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49614e+04 -8.98580e+04 5.41272e+04 2.94185e+02 1.50184e+02 Constr. rmsd 2.86360e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3752999 vol min/aver 0.311! load imb.: force 9.2% pme mesh/force 1.111 Step Time 3753000 7506.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56992e+03 2.43188e+04 1.78898e+04 1.73174e+02 3.41563e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61329e+04 -2.22489e+03 -2.59178e+05 6.26967e+02 -1.44275e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53403e+04 -8.89352e+04 5.41515e+04 2.96213e+02 -1.78385e+02 Constr. rmsd 2.97511e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3753999 vol min/aver 0.325! load imb.: force 12.4% pme mesh/force 1.071 Step Time 3754000 7508.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56299e+03 2.40346e+04 1.80403e+04 1.59005e+02 3.41391e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61527e+04 -2.37462e+03 -2.58473e+05 6.54506e+02 -1.43830e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53291e+04 -8.85005e+04 5.41217e+04 2.96153e+02 -2.35052e+02 Constr. rmsd 3.04062e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3754999 vol min/aver 0.326! load imb.: force 10.8% pme mesh/force 1.131 Step Time 3755000 7510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55772e+03 2.38692e+04 1.79616e+04 2.12442e+02 3.50271e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64684e+04 -2.26790e+03 -2.58744e+05 6.56211e+02 -1.43783e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47498e+04 -8.90334e+04 5.42273e+04 2.93052e+02 -1.16953e+02 Constr. rmsd 2.95716e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3755999 vol min/aver 0.318! load imb.: force 9.7% pme mesh/force 1.118 Step Time 3756000 7512.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62437e+03 2.46615e+04 1.78805e+04 2.13794e+02 3.33658e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60973e+04 -1.94597e+03 -2.59211e+05 5.79320e+02 -1.43764e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58327e+04 -8.79309e+04 5.43752e+04 2.98849e+02 -1.57672e+02 Constr. rmsd 3.05951e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3756999 vol min/aver 0.328! load imb.: force 12.5% pme mesh/force 1.067 Step Time 3757000 7514.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45576e+03 2.43670e+04 1.79072e+04 1.89314e+02 3.37685e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59576e+04 -2.67010e+03 -2.58283e+05 5.96148e+02 -1.44103e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58942e+04 -8.82089e+04 5.43045e+04 2.99178e+02 -9.85717e+01 Constr. rmsd 3.06936e-06 DD step 3757999 vol min/aver 0.329 load imb.: force 9.2% pme mesh/force 1.085 Step Time 3758000 7516.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37444e+03 2.47769e+04 1.79151e+04 1.75920e+02 3.33877e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61161e+04 -1.51896e+03 -2.59643e+05 5.93085e+02 -1.43872e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57012e+04 -8.81704e+04 5.44156e+04 2.98145e+02 -1.15014e+02 Constr. rmsd 2.88955e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3758999 vol min/aver 0.328! load imb.: force 10.1% pme mesh/force 1.186 Step Time 3759000 7518.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39399e+03 2.42968e+04 1.80360e+04 1.45944e+02 3.53139e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61069e+04 -2.61594e+03 -2.58194e+05 6.46094e+02 -1.43653e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52938e+04 -8.83591e+04 5.44814e+04 2.95964e+02 -1.36391e+02 Constr. rmsd 3.02245e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3759999 vol min/aver 0.328! load imb.: force 10.8% pme mesh/force 1.124 Step Time 3760000 7520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51497e+03 2.43099e+04 1.79927e+04 1.68371e+02 3.48740e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61537e+04 -1.90209e+03 -2.59546e+05 6.10367e+02 -1.44210e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54115e+04 -8.87989e+04 5.45095e+04 2.96594e+02 3.66132e+02 Constr. rmsd 2.96631e-06 DD step 3760999 vol min/aver 0.319 load imb.: force 11.2% pme mesh/force 1.105 Step Time 3761000 7522.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54276e+03 2.43136e+04 1.79323e+04 2.13247e+02 3.48047e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62168e+04 -2.00404e+03 -2.59228e+05 5.87724e+02 -1.43945e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56360e+04 -8.83091e+04 5.46509e+04 2.97796e+02 6.43318e+01 Constr. rmsd 3.08609e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3761999 vol min/aver 0.336! load imb.: force 8.9% pme mesh/force 1.109 Step Time 3762000 7524.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51514e+03 2.43332e+04 1.78533e+04 1.66625e+02 3.36119e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61306e+04 -1.98167e+03 -2.59718e+05 6.20717e+02 -1.44719e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52359e+04 -8.94829e+04 5.46780e+04 2.95654e+02 -2.20693e+02 Constr. rmsd 2.96189e-06 DD step 3762999 vol min/aver 0.326 load imb.: force 11.8% pme mesh/force 1.112 Step Time 3763000 7526.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37904e+03 2.40862e+04 1.77529e+04 1.81794e+02 3.29980e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61682e+04 -1.91342e+03 -2.59750e+05 5.71942e+02 -1.45223e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52063e+04 -9.00169e+04 5.46061e+04 2.95496e+02 -1.70816e+02 Constr. rmsd 3.11890e-06 DD step 3763999 vol min/aver 0.315 load imb.: force 8.6% pme mesh/force 1.121 Step Time 3764000 7528.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45160e+03 2.45556e+04 1.78590e+04 2.09656e+02 3.44319e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62474e+04 -2.54998e+03 -2.58750e+05 5.91119e+02 -1.43942e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45393e+04 -8.94031e+04 5.48105e+04 2.91926e+02 2.61118e+02 Constr. rmsd 2.94755e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3764999 vol min/aver 0.316! load imb.: force 11.4% pme mesh/force 1.121 Step Time 3765000 7530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55079e+03 2.45945e+04 1.79745e+04 1.77733e+02 3.38315e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62249e+04 -2.35993e+03 -2.58394e+05 6.14833e+02 -1.43234e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55125e+04 -8.77211e+04 5.47032e+04 2.97135e+02 -4.28167e+01 Constr. rmsd 3.13593e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 3765999 vol min/aver 0.337! load imb.: force 10.0% pme mesh/force 1.117 Step Time 3766000 7532.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.77655e+03 2.42287e+04 1.80419e+04 1.87922e+02 3.50971e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62140e+04 -2.50319e+03 -2.58127e+05 6.07859e+02 -1.43064e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57198e+04 -8.73439e+04 5.48105e+04 2.98244e+02 -2.17657e+02 Constr. rmsd 3.07887e-06 DD step 3766999 vol min/aver 0.320 load imb.: force 10.1% pme mesh/force 1.090 Step Time 3767000 7534.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50524e+03 2.43155e+04 1.80390e+04 1.63696e+02 3.34144e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64208e+04 -2.27224e+03 -2.59375e+05 6.11858e+02 -1.44249e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51587e+04 -8.90908e+04 5.47312e+04 2.95241e+02 9.01776e+00 Constr. rmsd 2.88867e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3767999 vol min/aver 0.315! load imb.: force 10.0% pme mesh/force 1.138 Step Time 3768000 7536.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34215e+03 2.42334e+04 1.78484e+04 2.08079e+02 3.46480e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63480e+04 -2.36917e+03 -2.58834e+05 6.09116e+02 -1.44149e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54637e+04 -8.86855e+04 5.47814e+04 2.96873e+02 3.54174e+02 Constr. rmsd 2.96495e-06 DD step 3768999 vol min/aver 0.298 load imb.: force 9.2% pme mesh/force 1.077 Step Time 3769000 7538.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47125e+03 2.41320e+04 1.79109e+04 2.06241e+02 3.34040e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61196e+04 -2.49001e+03 -2.58829e+05 6.35519e+02 -1.44503e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60560e+04 -8.84472e+04 5.46916e+04 3.00044e+02 -3.55453e+02 Constr. rmsd 3.03900e-06 DD step 3769999 vol min/aver 0.297 load imb.: force 8.5% pme mesh/force 1.067 Step Time 3770000 7540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49321e+03 2.46965e+04 1.79242e+04 1.94784e+02 3.38781e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60233e+04 -2.19860e+03 -2.58887e+05 6.26188e+02 -1.43740e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53728e+04 -8.83668e+04 5.47968e+04 2.96387e+02 -2.39111e+02 Constr. rmsd 3.05273e-06 DD step 3770999 vol min/aver 0.303 load imb.: force 11.1% pme mesh/force 1.130 Step Time 3771000 7542.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66153e+03 2.41466e+04 1.80974e+04 1.81541e+02 3.47965e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64427e+04 -2.22866e+03 -2.58628e+05 5.98602e+02 -1.43248e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52320e+04 -8.80161e+04 5.48989e+04 2.95633e+02 1.96854e+02 Constr. rmsd 3.01216e-06 DD step 3771999 vol min/aver 0.324 load imb.: force 11.9% pme mesh/force 1.133 Step Time 3772000 7544.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51136e+03 2.39869e+04 1.80866e+04 2.06681e+02 3.42710e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63521e+04 -2.24778e+03 -2.59080e+05 6.39864e+02 -1.44117e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52416e+04 -8.88754e+04 5.48456e+04 2.95685e+02 -1.95687e+02 Constr. rmsd 2.94456e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3772999 vol min/aver 0.319! load imb.: force 9.8% pme mesh/force 1.077 Step Time 3773000 7546.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45781e+03 2.44623e+04 1.79777e+04 1.93371e+02 3.41556e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63737e+04 -1.38070e+03 -2.59431e+05 6.20897e+02 -1.43311e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53959e+04 -8.79149e+04 5.48784e+04 2.96511e+02 1.38029e+02 Constr. rmsd 2.93803e-06 DD step 3773999 vol min/aver 0.314 load imb.: force 9.1% pme mesh/force 1.132 Step Time 3774000 7548.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41061e+03 2.46471e+04 1.78623e+04 1.80115e+02 3.41468e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63270e+04 -2.44683e+03 -2.58845e+05 6.04770e+02 -1.43846e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55755e+04 -8.82700e+04 5.49071e+04 2.97472e+02 -1.39765e+02 Constr. rmsd 2.98078e-06 DD step 3774999 vol min/aver 0.335 load imb.: force 10.4% pme mesh/force 1.165 Step Time 3775000 7550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54476e+03 2.43730e+04 1.80176e+04 1.79436e+02 3.50420e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63740e+04 -2.14915e+03 -2.58663e+05 5.71583e+02 -1.43247e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52526e+04 -8.79945e+04 5.48280e+04 2.95744e+02 -1.33919e+01 Constr. rmsd 3.07292e-06 DD step 3775999 vol min/aver 0.316 load imb.: force 11.2% pme mesh/force 1.104 Step Time 3776000 7552.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50664e+03 2.41280e+04 1.80053e+04 1.52905e+02 3.35081e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62766e+04 -2.38683e+03 -2.58753e+05 6.22345e+02 -1.44097e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49567e+04 -8.91402e+04 5.48717e+04 2.94160e+02 -4.20956e+02 Constr. rmsd 2.94279e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 3776999 vol min/aver 0.333! load imb.: force 9.9% pme mesh/force 1.051 Step Time 3777000 7554.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66545e+03 2.43361e+04 1.80607e+04 1.59389e+02 3.37793e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62750e+04 -2.14364e+03 -2.58359e+05 5.94064e+02 -1.43034e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58529e+04 -8.71807e+04 5.48882e+04 2.98957e+02 -3.41181e+02 Constr. rmsd 3.07230e-06 DD step 3777999 vol min/aver 0.321 load imb.: force 9.7% pme mesh/force 1.113 Step Time 3778000 7556.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70487e+03 2.44227e+04 1.79183e+04 1.80943e+02 3.39099e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64756e+04 -2.56738e+03 -2.58249e+05 5.80887e+02 -1.43142e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49925e+04 -8.81498e+04 5.49323e+04 2.94351e+02 -2.02400e+02 Constr. rmsd 2.94049e-06 DD step 3778999 vol min/aver 0.313 load imb.: force 10.4% pme mesh/force 1.095 Step Time 3779000 7558.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42245e+03 2.41586e+04 1.81403e+04 1.99170e+02 3.46556e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65263e+04 -1.93266e+03 -2.59199e+05 5.88467e+02 -1.43631e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54749e+04 -8.81561e+04 5.49981e+04 2.96933e+02 3.52135e+01 Constr. rmsd 3.04640e-06 DD step 3779999 vol min/aver 0.287 load imb.: force 10.7% pme mesh/force 1.108 Step Time 3780000 7560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54904e+03 2.44534e+04 1.78829e+04 1.75462e+02 3.35570e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65147e+04 -2.16217e+03 -2.58999e+05 5.98816e+02 -1.43631e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52531e+04 -8.83782e+04 5.50472e+04 2.95746e+02 9.04377e+01 Constr. rmsd 3.04625e-06 DD step 3780999 vol min/aver 0.295 load imb.: force 8.7% pme mesh/force 1.136 Step Time 3781000 7562.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.74365e+03 2.43838e+04 1.79391e+04 2.09331e+02 3.42303e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64970e+04 -2.35747e+03 -2.58564e+05 6.37672e+02 -1.43087e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59796e+04 -8.71078e+04 5.51460e+04 2.99635e+02 -2.76972e+02 Constr. rmsd 2.98902e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3781999 vol min/aver 0.291! load imb.: force 10.0% pme mesh/force 1.130 Step Time 3782000 7564.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43547e+03 2.42121e+04 1.79938e+04 1.75174e+02 3.45649e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64946e+04 -2.57687e+03 -2.58244e+05 6.19069e+02 -1.43434e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56173e+04 -8.78171e+04 5.52718e+04 2.97696e+02 2.48615e+02 Constr. rmsd 3.18475e-06 DD step 3782999 vol min/aver 0.282 load imb.: force 9.2% pme mesh/force 1.088 Step Time 3783000 7566.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69501e+03 2.44570e+04 1.82466e+04 2.16141e+02 3.43258e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61650e+04 -3.29930e+03 -2.58102e+05 6.72539e+02 -1.43516e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55736e+04 -8.79428e+04 5.53034e+04 2.97462e+02 -4.90571e+02 Constr. rmsd 3.01982e-06 DD step 3783999 vol min/aver 0.300 load imb.: force 16.5% pme mesh/force 1.100 Step Time 3784000 7568.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53717e+03 2.45042e+04 1.80609e+04 1.78785e+02 3.48991e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63529e+04 -2.24921e+03 -2.58595e+05 6.14175e+02 -1.43106e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58745e+04 -8.72316e+04 5.52982e+04 2.99073e+02 -1.54903e+02 Constr. rmsd 3.10224e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3784999 vol min/aver 0.340! load imb.: force 10.5% pme mesh/force 1.133 Step Time 3785000 7570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48180e+03 2.47085e+04 1.78629e+04 1.77343e+02 3.34761e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66121e+04 -2.39041e+03 -2.58438e+05 6.21611e+02 -1.43017e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60614e+04 -8.69556e+04 5.52949e+04 3.00073e+02 -4.87091e+02 Constr. rmsd 2.93922e-06 DD step 3785999 vol min/aver 0.337 load imb.: force 11.8% pme mesh/force 1.127 Step Time 3786000 7572.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54369e+03 2.45094e+04 1.77834e+04 2.30343e+02 3.35668e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65733e+04 -1.57842e+03 -2.59587e+05 6.50579e+02 -1.43518e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55338e+04 -8.79843e+04 5.53995e+04 2.97249e+02 3.64708e+02 Constr. rmsd 3.15779e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3786999 vol min/aver 0.322! load imb.: force 8.5% pme mesh/force 1.199 Step Time 3787000 7574.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49211e+03 2.43107e+04 1.80222e+04 2.03697e+02 3.54684e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66319e+04 -1.74458e+03 -2.59928e+05 6.34948e+02 -1.43830e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58649e+04 -8.79652e+04 5.53694e+04 2.99021e+02 9.69846e+01 Constr. rmsd 3.02648e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3787999 vol min/aver 0.326! load imb.: force 9.0% pme mesh/force 1.140 Step Time 3788000 7576.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.73584e+03 2.42564e+04 1.77925e+04 1.60028e+02 3.40314e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64995e+04 -2.58710e+03 -2.58774e+05 6.16652e+02 -1.43898e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58513e+04 -8.80462e+04 5.54589e+04 2.98949e+02 -2.17955e+02 Constr. rmsd 2.98635e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3788999 vol min/aver 0.309! load imb.: force 11.5% pme mesh/force 1.080 Step Time 3789000 7578.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63060e+03 2.43605e+04 1.78282e+04 1.61356e+02 3.16769e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63165e+04 -2.53275e+03 -2.58796e+05 6.32632e+02 -1.44231e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61210e+04 -8.81100e+04 5.54140e+04 3.00392e+02 -4.43441e+02 Constr. rmsd 3.05432e-06 DD step 3789999 vol min/aver 0.318 load imb.: force 9.9% pme mesh/force 1.121 Step Time 3790000 7580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49231e+03 2.46545e+04 1.79078e+04 1.65753e+02 3.39302e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64588e+04 -1.91218e+03 -2.59841e+05 6.11083e+02 -1.44070e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44924e+04 -8.95777e+04 5.56338e+04 2.91675e+02 5.90314e+01 Constr. rmsd 2.96859e-06 DD step 3790999 vol min/aver 0.345 load imb.: force 10.6% pme mesh/force 1.110 Step Time 3791000 7582.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41484e+03 2.46797e+04 1.80224e+04 2.45148e+02 3.43867e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63717e+04 -2.22874e+03 -2.58909e+05 5.97528e+02 -1.43368e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56943e+04 -8.76739e+04 5.56787e+04 2.98108e+02 2.96692e+02 Constr. rmsd 3.01812e-06 DD step 3791999 vol min/aver 0.368 load imb.: force 9.9% pme mesh/force 1.185 Step Time 3792000 7584.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38084e+03 2.43599e+04 1.78860e+04 2.17513e+02 3.42034e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62856e+04 -1.86227e+03 -2.59262e+05 6.58980e+02 -1.43916e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55716e+04 -8.83440e+04 5.55224e+04 2.97451e+02 1.39063e+02 Constr. rmsd 3.05461e-06 DD step 3792999 vol min/aver 0.314 load imb.: force 9.7% pme mesh/force 1.109 Step Time 3793000 7586.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39610e+03 2.41061e+04 1.79099e+04 2.33915e+02 3.45651e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64316e+04 -2.21956e+03 -2.59965e+05 6.40259e+02 -1.45010e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50187e+04 -8.99916e+04 5.57030e+04 2.94492e+02 2.49743e+02 Constr. rmsd 2.97194e-06 DD step 3793999 vol min/aver 0.344 load imb.: force 9.9% pme mesh/force 1.110 Step Time 3794000 7588.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43701e+03 2.39867e+04 1.77934e+04 1.85027e+02 3.45369e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63513e+04 -2.18949e+03 -2.59452e+05 6.13472e+02 -1.44821e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56426e+04 -8.91786e+04 5.56736e+04 2.97831e+02 6.38136e+01 Constr. rmsd 3.04511e-06 DD step 3794999 vol min/aver 0.351 load imb.: force 9.3% pme mesh/force 1.146 Step Time 3795000 7590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49461e+03 2.43279e+04 1.78156e+04 1.71942e+02 3.38004e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64098e+04 -1.94259e+03 -2.59834e+05 6.11478e+02 -1.44565e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52744e+04 -8.92905e+04 5.58313e+04 2.95860e+02 -3.71854e+02 Constr. rmsd 2.95445e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3795999 vol min/aver 0.337! load imb.: force 10.7% pme mesh/force 1.100 Step Time 3796000 7592.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48558e+03 2.37975e+04 1.78931e+04 1.94608e+02 3.50549e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62349e+04 -2.71777e+03 -2.58761e+05 5.99660e+02 -1.44768e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54768e+04 -8.92910e+04 5.58240e+04 2.96944e+02 -4.55131e+02 Constr. rmsd 2.97427e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3796999 vol min/aver 0.331! load imb.: force 12.4% pme mesh/force 1.137 Step Time 3797000 7594.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39195e+03 2.43062e+04 1.80103e+04 2.01146e+02 3.48141e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63077e+04 -2.81717e+03 -2.58833e+05 6.44336e+02 -1.44307e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50106e+04 -8.92966e+04 5.57667e+04 2.94448e+02 1.82651e+01 Constr. rmsd 2.93237e-06 DD step 3797999 vol min/aver 0.332 load imb.: force 12.2% pme mesh/force 1.114 Step Time 3798000 7596.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37053e+03 2.40962e+04 1.79249e+04 2.02164e+02 3.45036e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62501e+04 -1.85315e+03 -2.60116e+05 6.44870e+02 -1.45030e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43899e+04 -9.06403e+04 5.58305e+04 2.91126e+02 -2.34428e+02 Constr. rmsd 2.96324e-06 DD step 3798999 vol min/aver 0.332 load imb.: force 12.6% pme mesh/force 1.177 Step Time 3799000 7598.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41313e+03 2.40162e+04 1.77164e+04 1.61240e+02 3.43192e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63205e+04 -2.45187e+03 -2.59362e+05 6.34347e+02 -1.45120e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50843e+04 -9.00361e+04 5.59214e+04 2.94843e+02 3.26858e+02 Constr. rmsd 3.01061e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3799999 vol min/aver 0.317! load imb.: force 11.0% pme mesh/force 1.149 Step Time 3800000 7600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59496e+03 2.40443e+04 1.78710e+04 1.73068e+02 3.42275e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64468e+04 -1.98576e+03 -2.59435e+05 5.98901e+02 -1.44269e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43643e+04 -8.99044e+04 5.59038e+04 2.90989e+02 -2.14539e+02 Constr. rmsd 3.01455e-06 DD step 3800999 vol min/aver 0.288 load imb.: force 11.1% pme mesh/force 1.121 Step Time 3801000 7602.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45262e+03 2.44626e+04 1.78624e+04 1.70241e+02 3.39818e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63456e+04 -1.92508e+03 -2.60354e+05 6.20473e+02 -1.44967e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55193e+04 -8.94477e+04 5.60209e+04 2.97171e+02 -1.80709e+02 Constr. rmsd 2.98461e-06 DD step 3801999 vol min/aver 0.308 load imb.: force 11.1% pme mesh/force 1.104 Step Time 3802000 7604.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48895e+03 2.41078e+04 1.77245e+04 2.07235e+02 3.50840e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63569e+04 -2.50550e+03 -2.59419e+05 6.32470e+02 -1.44898e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44570e+04 -9.04414e+04 5.60114e+04 2.91485e+02 1.84772e+02 Constr. rmsd 2.95922e-06 DD step 3802999 vol min/aver 0.304 load imb.: force 9.1% pme mesh/force 1.150 Step Time 3803000 7606.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46616e+03 2.45712e+04 1.78016e+04 2.03053e+02 3.41961e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63056e+04 -2.39485e+03 -2.58514e+05 6.35461e+02 -1.43506e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50201e+04 -8.84855e+04 5.59937e+04 2.94499e+02 2.58871e+02 Constr. rmsd 2.92392e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3803999 vol min/aver 0.314! load imb.: force 11.6% pme mesh/force 1.090 Step Time 3804000 7608.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40836e+03 2.43503e+04 1.79219e+04 1.74020e+02 3.40800e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62956e+04 -2.22249e+03 -2.58928e+05 5.59445e+02 -1.44033e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53431e+04 -8.86900e+04 5.60618e+04 2.96228e+02 -4.90822e+01 Constr. rmsd 2.85162e-06 DD step 3804999 vol min/aver 0.304 load imb.: force 15.8% pme mesh/force 1.089 Step Time 3805000 7610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51766e+03 2.42375e+04 1.80953e+04 2.07336e+02 3.51273e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64566e+04 -2.36955e+03 -2.59923e+05 6.10143e+02 -1.44656e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55313e+04 -8.91242e+04 5.62812e+04 2.97236e+02 3.85399e+02 Constr. rmsd 2.95666e-06 DD step 3805999 vol min/aver 0.311 load imb.: force 10.7% pme mesh/force 1.193 Step Time 3806000 7612.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40096e+03 2.43369e+04 1.79334e+04 1.74102e+02 3.38815e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64211e+04 -2.35526e+03 -2.58962e+05 6.54327e+02 -1.44009e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54253e+04 -8.85833e+04 5.60743e+04 2.96668e+02 -2.25187e+02 Constr. rmsd 2.93373e-06 DD step 3806999 vol min/aver 0.311 load imb.: force 9.5% pme mesh/force 1.116 Step Time 3807000 7614.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47697e+03 2.49037e+04 1.77800e+04 2.04209e+02 3.44985e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64248e+04 -1.94179e+03 -2.59042e+05 6.19746e+02 -1.43124e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56629e+04 -8.74613e+04 5.62438e+04 2.97940e+02 1.68752e+02 Constr. rmsd 3.00849e-06 DD step 3807999 vol min/aver 0.294 load imb.: force 8.5% pme mesh/force 1.178 Step Time 3808000 7616.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46397e+03 2.44866e+04 1.79500e+04 2.04633e+02 3.39143e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62850e+04 -2.46111e+03 -2.59767e+05 6.26549e+02 -1.44820e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50982e+04 -8.97218e+04 5.64351e+04 2.94917e+02 -8.19342e+01 Constr. rmsd 2.98287e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3808999 vol min/aver 0.301! load imb.: force 9.3% pme mesh/force 1.147 Step Time 3809000 7618.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56244e+03 2.40220e+04 1.79743e+04 1.51701e+02 3.41346e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65685e+04 -2.37278e+03 -2.59624e+05 6.49488e+02 -1.44654e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47411e+04 -8.99133e+04 5.64362e+04 2.93006e+02 -3.84169e+02 Constr. rmsd 3.01269e-06 DD step 3809999 vol min/aver 0.309 load imb.: force 9.3% pme mesh/force 1.118 Step Time 3810000 7620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37236e+03 2.43880e+04 1.79126e+04 2.00372e+02 3.44148e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63998e+04 -2.47266e+03 -2.59192e+05 5.76935e+02 -1.44373e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52025e+04 -8.91709e+04 5.64912e+04 2.95475e+02 2.80476e+02 Constr. rmsd 3.00683e-06 DD step 3810999 vol min/aver 0.330 load imb.: force 8.5% pme mesh/force 1.169 Step Time 3811000 7622.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49119e+03 2.43902e+04 1.79570e+04 1.81870e+02 3.43407e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65035e+04 -1.64112e+03 -2.59936e+05 6.69961e+02 -1.43949e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52076e+04 -8.87412e+04 5.65151e+04 2.95503e+02 4.06031e+02 Constr. rmsd 3.01394e-06 DD step 3811999 vol min/aver 0.345 load imb.: force 17.3% pme mesh/force 1.090 Step Time 3812000 7624.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43073e+03 2.44362e+04 1.81661e+04 1.89152e+02 3.47534e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64074e+04 -2.29207e+03 -2.58895e+05 6.56846e+02 -1.43426e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58071e+04 -8.76187e+04 5.66411e+04 2.98712e+02 1.47974e+01 Constr. rmsd 3.08359e-06 DD step 3812999 vol min/aver 0.344 load imb.: force 10.5% pme mesh/force 1.157 Step Time 3813000 7626.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33544e+03 2.44336e+04 1.78353e+04 1.59064e+02 3.43515e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60841e+04 -2.55650e+03 -2.59072e+05 6.22022e+02 -1.44724e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56701e+04 -8.90540e+04 5.67007e+04 2.97978e+02 1.11665e+02 Constr. rmsd 3.01285e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3813999 vol min/aver 0.326! load imb.: force 10.7% pme mesh/force 1.095 Step Time 3814000 7628.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47024e+03 2.38751e+04 1.79751e+04 1.58935e+02 3.46652e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64387e+04 -2.01729e+03 -2.60339e+05 6.07346e+02 -1.45364e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50585e+04 -9.03060e+04 5.67438e+04 2.94704e+02 1.18643e+02 Constr. rmsd 2.95217e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3814999 vol min/aver 0.330! load imb.: force 14.3% pme mesh/force 1.133 Step Time 3815000 7630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41371e+03 2.38900e+04 1.78535e+04 1.94117e+02 3.48258e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62505e+04 -2.10563e+03 -2.60167e+05 6.69894e+02 -1.45518e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47035e+04 -9.08146e+04 5.66299e+04 2.92805e+02 -1.03645e+02 Constr. rmsd 2.91258e-06 DD step 3815999 vol min/aver 0.338 load imb.: force 13.2% pme mesh/force 1.111 Step Time 3816000 7632.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38806e+03 2.44318e+04 1.80706e+04 2.07796e+02 3.42103e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60258e+04 -2.86430e+03 -2.58743e+05 6.00330e+02 -1.44462e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48722e+04 -8.95895e+04 5.66520e+04 2.93708e+02 4.08223e+02 Constr. rmsd 3.10724e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 3816999 vol min/aver 0.339! load imb.: force 10.2% pme mesh/force 1.127 Step Time 3817000 7634.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50196e+03 2.43352e+04 1.81974e+04 1.97958e+02 3.51277e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62099e+04 -3.13255e+03 -2.58449e+05 5.74144e+02 -1.44053e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50297e+04 -8.90230e+04 5.68006e+04 2.94550e+02 -1.84593e+02 Constr. rmsd 3.16897e-06 DD step 3817999 vol min/aver 0.334 load imb.: force 8.2% pme mesh/force 1.122 Step Time 3818000 7636.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34288e+03 2.46543e+04 1.79226e+04 1.74926e+02 3.37305e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61288e+04 -2.32370e+03 -2.58533e+05 6.10801e+02 -1.43649e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55847e+04 -8.80641e+04 5.67317e+04 2.97521e+02 -2.24634e+02 Constr. rmsd 3.03787e-06 DD step 3818999 vol min/aver 0.340 load imb.: force 9.4% pme mesh/force 1.122 Step Time 3819000 7638.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51114e+03 2.44993e+04 1.79815e+04 1.78841e+02 3.39529e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60688e+04 -3.06954e+03 -2.57736e+05 6.12704e+02 -1.43557e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57356e+04 -8.78219e+04 5.67875e+04 2.98329e+02 -6.36159e+02 Constr. rmsd 3.00730e-06 DD step 3819999 vol min/aver 0.326 load imb.: force 10.2% pme mesh/force 1.073 Step Time 3820000 7640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42781e+03 2.44903e+04 1.79597e+04 2.05951e+02 3.43534e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62936e+04 -2.92592e+03 -2.59069e+05 6.23330e+02 -1.44559e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52246e+04 -8.93347e+04 5.69644e+04 2.95594e+02 -7.33360e+01 Constr. rmsd 2.97811e-06 DD step 3820999 vol min/aver 0.326 load imb.: force 12.2% pme mesh/force 1.112 Step Time 3821000 7642.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53406e+03 2.41968e+04 1.78688e+04 2.18966e+02 3.37614e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62431e+04 -2.62275e+03 -2.59024e+05 6.24309e+02 -1.44585e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50528e+04 -8.95317e+04 5.69958e+04 2.94674e+02 1.81110e+02 Constr. rmsd 2.95898e-06 DD step 3821999 vol min/aver 0.305 load imb.: force 11.4% pme mesh/force 1.086 Step Time 3822000 7644.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40200e+03 2.46865e+04 1.79518e+04 1.57953e+02 3.36941e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61587e+04 -2.82294e+03 -2.58448e+05 5.89747e+02 -1.43955e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54803e+04 -8.84750e+04 5.69236e+04 2.96962e+02 -2.40722e+02 Constr. rmsd 3.05142e-06 DD step 3822999 vol min/aver 0.309 load imb.: force 8.7% pme mesh/force 1.179 Step Time 3823000 7646.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38043e+03 2.44738e+04 1.80010e+04 1.74069e+02 3.49728e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61859e+04 -2.38025e+03 -2.59133e+05 6.49941e+02 -1.44150e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53112e+04 -8.88393e+04 5.68178e+04 2.96057e+02 2.12029e+02 Constr. rmsd 3.03145e-06 DD step 3823999 vol min/aver 0.316 load imb.: force 10.7% pme mesh/force 1.114 Step Time 3824000 7648.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64022e+03 2.41590e+04 1.78960e+04 1.98388e+02 3.32909e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62813e+04 -2.44100e+03 -2.58758e+05 6.13604e+02 -1.44081e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52443e+04 -8.88372e+04 5.70175e+04 2.95699e+02 -2.19701e+02 Constr. rmsd 2.97549e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3824999 vol min/aver 0.323! load imb.: force 9.4% pme mesh/force 1.136 Step Time 3825000 7650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40831e+03 2.44758e+04 1.78014e+04 2.59885e+02 3.52316e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60988e+04 -2.07514e+03 -2.58930e+05 6.30409e+02 -1.43807e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49719e+04 -8.88350e+04 5.71197e+04 2.94241e+02 3.51182e+02 Constr. rmsd 3.09551e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 3825999 vol min/aver 0.310! load imb.: force 17.0% pme mesh/force 1.138 Step Time 3826000 7652.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62912e+03 2.42461e+04 1.78554e+04 1.72300e+02 3.46252e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60326e+04 -2.76358e+03 -2.59071e+05 6.32186e+02 -1.44804e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54091e+04 -8.93954e+04 5.70980e+04 2.96581e+02 -3.62939e+01 Constr. rmsd 2.90546e-06 DD step 3826999 vol min/aver 0.316 load imb.: force 8.9% pme mesh/force 1.139 Step Time 3827000 7654.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33702e+03 2.38647e+04 1.79174e+04 2.04582e+02 3.51989e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60601e+04 -2.80358e+03 -2.58894e+05 6.16723e+02 -1.45177e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57239e+04 -8.94529e+04 5.71103e+04 2.98266e+02 -8.69157e+01 Constr. rmsd 2.96429e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3827999 vol min/aver 0.325! load imb.: force 13.0% pme mesh/force 1.158 Step Time 3828000 7656.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69331e+03 2.39311e+04 1.79413e+04 1.72788e+02 3.38921e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59307e+04 -2.02020e+03 -2.59445e+05 6.52568e+02 -1.44754e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50521e+04 -8.97018e+04 5.71559e+04 2.94670e+02 2.04027e+01 Constr. rmsd 2.99578e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3828999 vol min/aver 0.330! load imb.: force 9.5% pme mesh/force 1.135 Step Time 3829000 7658.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29928e+03 2.43885e+04 1.78657e+04 1.95813e+02 3.50786e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60550e+04 -2.71832e+03 -2.58244e+05 5.73427e+02 -1.44077e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56116e+04 -8.84655e+04 5.72350e+04 2.97665e+02 1.56099e+02 Constr. rmsd 2.98169e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3829999 vol min/aver 0.326! load imb.: force 14.1% pme mesh/force 1.090 Step Time 3830000 7660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50806e+03 2.45438e+04 1.78332e+04 1.97193e+02 3.46767e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59848e+04 -1.92737e+03 -2.59233e+05 6.35794e+02 -1.43989e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47181e+04 -8.92714e+04 5.73490e+04 2.92882e+02 3.71314e+02 Constr. rmsd 2.96478e-06 DD step 3830999 vol min/aver 0.304 load imb.: force 12.4% pme mesh/force 1.104 Step Time 3831000 7662.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56452e+03 2.43437e+04 1.78141e+04 1.98461e+02 3.38633e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60748e+04 -2.27897e+03 -2.59505e+05 6.47551e+02 -1.44754e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52871e+04 -8.94673e+04 5.74206e+04 2.95928e+02 -3.78340e+02 Constr. rmsd 2.99841e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3831999 vol min/aver 0.314! load imb.: force 15.3% pme mesh/force 1.104 Step Time 3832000 7664.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58285e+03 2.46952e+04 1.77802e+04 2.01445e+02 3.37993e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62687e+04 -2.76010e+03 -2.58702e+05 6.29586e+02 -1.43924e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51820e+04 -8.87418e+04 5.75399e+04 2.95366e+02 -1.96255e+02 Constr. rmsd 3.03421e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3832999 vol min/aver 0.317! load imb.: force 10.3% pme mesh/force 1.109 Step Time 3833000 7666.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58765e+03 2.40226e+04 1.78979e+04 1.94266e+02 3.47456e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64123e+04 -1.85417e+03 -2.59845e+05 6.14756e+02 -1.44495e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51723e+04 -8.93225e+04 5.75981e+04 2.95314e+02 -8.48753e+01 Constr. rmsd 3.01585e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3833999 vol min/aver 0.336! load imb.: force 10.9% pme mesh/force 1.121 Step Time 3834000 7668.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72999e+03 2.43208e+04 1.78021e+04 1.95860e+02 3.46850e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62339e+04 -2.59245e+03 -2.59470e+05 6.06079e+02 -1.44705e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47392e+04 -8.99660e+04 5.76080e+04 2.92996e+02 -1.27733e+02 Constr. rmsd 2.93533e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3834999 vol min/aver 0.333! load imb.: force 9.3% pme mesh/force 1.100 Step Time 3835000 7670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55578e+03 2.45108e+04 1.79383e+04 1.95664e+02 3.44745e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63164e+04 -2.52952e+03 -2.59228e+05 6.20613e+02 -1.44173e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58206e+04 -8.83522e+04 5.76845e+04 2.98784e+02 -2.75108e+01 Constr. rmsd 3.01506e-06 DD step 3835999 vol min/aver 0.317 load imb.: force 12.7% pme mesh/force 1.084 Step Time 3836000 7672.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46398e+03 2.41557e+04 1.79192e+04 1.66616e+02 3.55115e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61103e+04 -2.83666e+03 -2.58137e+05 6.09810e+02 -1.43997e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57223e+04 -8.82742e+04 5.75626e+04 2.98258e+02 1.57825e+02 Constr. rmsd 3.16253e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3836999 vol min/aver 0.310! load imb.: force 9.7% pme mesh/force 1.138 Step Time 3837000 7674.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43723e+03 2.44826e+04 1.78117e+04 1.69925e+02 3.38945e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61291e+04 -2.42263e+03 -2.59245e+05 6.43742e+02 -1.44604e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57260e+04 -8.88781e+04 5.76942e+04 2.98278e+02 1.86362e+02 Constr. rmsd 3.05982e-06 DD step 3837999 vol min/aver 0.314 load imb.: force 9.3% pme mesh/force 1.123 Step Time 3838000 7676.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35895e+03 2.41643e+04 1.79946e+04 2.27034e+02 3.40668e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60540e+04 -2.91682e+03 -2.58303e+05 6.02664e+02 -1.44412e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47131e+04 -8.96988e+04 5.75917e+04 2.92856e+02 -3.34920e+02 Constr. rmsd 2.95233e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3838999 vol min/aver 0.321! load imb.: force 9.5% pme mesh/force 1.261 Step Time 3839000 7678.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40109e+03 2.42553e+04 1.79720e+04 1.49982e+02 3.41859e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62480e+04 -2.53570e+03 -2.58415e+05 6.36404e+02 -1.43870e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52006e+04 -8.86691e+04 5.75189e+04 2.95465e+02 -1.33065e+02 Constr. rmsd 2.98944e-06 DD step 3839999 vol min/aver 0.330 load imb.: force 13.6% pme mesh/force 1.121 Step Time 3840000 7680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49450e+03 2.45522e+04 1.79226e+04 1.78812e+02 3.49994e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64103e+04 -2.06086e+03 -2.59688e+05 5.66687e+02 -1.44123e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54342e+04 -8.86892e+04 5.76376e+04 2.96716e+02 3.16800e+02 Constr. rmsd 2.97459e-06 DD step 3840999 vol min/aver 0.319 load imb.: force 12.8% pme mesh/force 1.124 Step Time 3841000 7682.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36814e+03 2.46813e+04 1.78794e+04 1.78566e+02 3.42729e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62089e+04 -2.02279e+03 -2.59457e+05 6.22744e+02 -1.44113e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53837e+04 -8.87297e+04 5.76188e+04 2.96445e+02 4.64765e+02 Constr. rmsd 3.09840e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3841999 vol min/aver 0.295! load imb.: force 10.0% pme mesh/force 1.133 Step Time 3842000 7684.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61934e+03 2.46707e+04 1.76972e+04 1.70923e+02 3.39843e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61285e+04 -3.13547e+03 -2.57922e+05 6.17723e+02 -1.43754e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52536e+04 -8.85005e+04 5.77727e+04 2.95749e+02 -5.27800e+02 Constr. rmsd 3.04071e-06 DD step 3842999 vol min/aver 0.307 load imb.: force 9.3% pme mesh/force 1.146 Step Time 3843000 7686.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46527e+03 2.46825e+04 1.78353e+04 1.54402e+02 3.43330e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62519e+04 -2.71271e+03 -2.59008e+05 6.21664e+02 -1.44276e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56174e+04 -8.86591e+04 5.78185e+04 2.97696e+02 2.03905e+02 Constr. rmsd 3.05025e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3843999 vol min/aver 0.284! load imb.: force 9.9% pme mesh/force 1.088 Step Time 3844000 7688.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60266e+03 2.45064e+04 1.77337e+04 1.89491e+02 3.34074e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61285e+04 -1.77393e+03 -2.59543e+05 6.26329e+02 -1.44189e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57533e+04 -8.84356e+04 5.79055e+04 2.98424e+02 -1.93001e+02 Constr. rmsd 3.04255e-06 DD step 3844999 vol min/aver 0.277 load imb.: force 11.3% pme mesh/force 1.131 Step Time 3845000 7690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48437e+03 2.42742e+04 1.78699e+04 2.12092e+02 3.54125e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61872e+04 -2.51584e+03 -2.58401e+05 6.14165e+02 -1.43734e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54539e+04 -8.82798e+04 5.78320e+04 2.96821e+02 1.71720e+02 Constr. rmsd 3.14662e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3845999 vol min/aver 0.263! load imb.: force 9.6% pme mesh/force 1.146 Step Time 3846000 7692.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58080e+03 2.47872e+04 1.76307e+04 1.77602e+02 3.35068e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60715e+04 -2.28126e+03 -2.58552e+05 6.32692e+02 -1.43602e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54054e+04 -8.81966e+04 5.78364e+04 2.96562e+02 -2.58234e+02 Constr. rmsd 2.98374e-06 DD step 3846999 vol min/aver 0.264 load imb.: force 10.9% pme mesh/force 1.102 Step Time 3847000 7694.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62172e+03 2.47217e+04 1.77383e+04 1.90711e+02 3.44244e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64622e+04 -2.38808e+03 -2.58769e+05 6.15599e+02 -1.43365e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59572e+04 -8.74077e+04 5.77864e+04 2.99515e+02 7.71626e+01 Constr. rmsd 3.03944e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3847999 vol min/aver 0.269! load imb.: force 10.9% pme mesh/force 1.156 Step Time 3848000 7696.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52099e+03 2.43592e+04 1.79366e+04 1.71015e+02 3.46905e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64269e+04 -2.62894e+03 -2.58843e+05 6.36473e+02 -1.43951e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58721e+04 -8.80792e+04 5.78891e+04 2.99059e+02 -9.29284e+01 Constr. rmsd 3.09626e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3848999 vol min/aver 0.282! load imb.: force 13.1% pme mesh/force 1.119 Step Time 3849000 7698.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49956e+03 2.44109e+04 1.79063e+04 1.75772e+02 3.30814e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61425e+04 -2.40483e+03 -2.59342e+05 6.58001e+02 -1.44646e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59188e+04 -8.87272e+04 5.79637e+04 2.99309e+02 -9.20270e+01 Constr. rmsd 3.14784e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3849999 vol min/aver 0.308! load imb.: force 11.9% pme mesh/force 1.153 Step Time 3850000 7700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59328e+03 2.41731e+04 1.78125e+04 1.59198e+02 3.41558e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62195e+04 -2.55329e+03 -2.59307e+05 6.26528e+02 -1.44861e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52668e+04 -8.95939e+04 5.80668e+04 2.95819e+02 2.68745e+01 Constr. rmsd 3.08258e-06 DD step 3850999 vol min/aver 0.322 load imb.: force 9.9% pme mesh/force 1.139 Step Time 3851000 7702.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55709e+03 2.41683e+04 1.77204e+04 1.54876e+02 3.37612e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62123e+04 -2.28232e+03 -2.59720e+05 6.08327e+02 -1.45205e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56463e+04 -8.95585e+04 5.81540e+04 2.97851e+02 5.60957e+01 Constr. rmsd 2.97405e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3851999 vol min/aver 0.308! load imb.: force 10.1% pme mesh/force 1.149 Step Time 3852000 7704.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38854e+03 2.43787e+04 1.78104e+04 2.03474e+02 3.38278e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63558e+04 -2.17852e+03 -2.59281e+05 6.02002e+02 -1.44337e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58128e+04 -8.85246e+04 5.81271e+04 2.98742e+02 6.72507e+01 Constr. rmsd 2.98624e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3852999 vol min/aver 0.305! load imb.: force 10.4% pme mesh/force 1.116 Step Time 3853000 7706.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37800e+03 2.38628e+04 1.80461e+04 2.02486e+02 3.52888e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63475e+04 -2.83428e+03 -2.59235e+05 5.63763e+02 -1.45140e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53609e+04 -8.97792e+04 5.82498e+04 2.96323e+02 -2.19033e+02 Constr. rmsd 3.03582e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 3853999 vol min/aver 0.319! load imb.: force 9.1% pme mesh/force 1.180 Step Time 3854000 7708.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46296e+03 2.39692e+04 1.77906e+04 1.97613e+02 3.50942e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64337e+04 -2.09070e+03 -2.59471e+05 5.62626e+02 -1.44636e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48244e+04 -8.98111e+04 5.81127e+04 2.93452e+02 8.71840e+01 Constr. rmsd 2.98287e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3854999 vol min/aver 0.316! load imb.: force 12.5% pme mesh/force 1.127 Step Time 3855000 7710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32120e+03 2.43638e+04 1.79722e+04 1.98202e+02 3.45543e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62643e+04 -2.10139e+03 -2.59108e+05 6.39503e+02 -1.43994e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48017e+04 -8.91925e+04 5.82182e+04 2.93330e+02 2.29033e+02 Constr. rmsd 2.94915e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3855999 vol min/aver 0.318! load imb.: force 10.4% pme mesh/force 1.155 Step Time 3856000 7712.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65716e+03 2.42789e+04 1.79212e+04 2.28661e+02 3.40949e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59760e+04 -3.09115e+03 -2.57804e+05 6.04170e+02 -1.43819e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53928e+04 -8.84266e+04 5.80857e+04 2.96494e+02 -5.82961e+02 Constr. rmsd 3.09908e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3856999 vol min/aver 0.321! load imb.: force 14.8% pme mesh/force 1.089 Step Time 3857000 7714.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56161e+03 2.45058e+04 1.79196e+04 1.76033e+02 3.33210e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62280e+04 -2.27584e+03 -2.58620e+05 6.17151e+02 -1.43555e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58224e+04 -8.77328e+04 5.81906e+04 2.98794e+02 -7.16638e+02 Constr. rmsd 2.98118e-06 DD step 3857999 vol min/aver 0.329 load imb.: force 10.2% pme mesh/force 1.089 Step Time 3858000 7716.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40736e+03 2.48065e+04 1.78211e+04 1.86642e+02 3.47094e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62918e+04 -2.62851e+03 -2.58619e+05 6.03477e+02 -1.43660e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56832e+04 -8.79765e+04 5.83057e+04 2.98048e+02 5.72441e+02 Constr. rmsd 3.01979e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 3858999 vol min/aver 0.345! load imb.: force 8.6% pme mesh/force 1.126 Step Time 3859000 7718.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41080e+03 2.48908e+04 1.79677e+04 2.28892e+02 3.37388e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61424e+04 -2.07790e+03 -2.59483e+05 6.05355e+02 -1.43942e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53483e+04 -8.85932e+04 5.83889e+04 2.96256e+02 2.18256e+02 Constr. rmsd 3.01402e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3859999 vol min/aver 0.326! load imb.: force 11.4% pme mesh/force 1.067 Step Time 3860000 7720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60635e+03 2.44293e+04 1.79618e+04 1.79449e+02 3.43531e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62332e+04 -2.80690e+03 -2.59238e+05 6.20613e+02 -1.44579e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50312e+04 -8.95479e+04 5.85781e+04 2.94558e+02 3.64134e+01 Constr. rmsd 2.94715e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3860999 vol min/aver 0.338! load imb.: force 10.2% pme mesh/force 1.132 Step Time 3861000 7722.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42277e+03 2.44313e+04 1.79052e+04 1.94698e+02 3.40190e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60826e+04 -3.58378e+03 -2.57721e+05 6.47791e+02 -1.44218e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50793e+04 -8.91388e+04 5.85118e+04 2.94816e+02 4.36382e+01 Constr. rmsd 3.00205e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3861999 vol min/aver 0.332! load imb.: force 10.1% pme mesh/force 1.115 Step Time 3862000 7724.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41205e+03 2.45764e+04 1.78776e+04 2.16186e+02 3.46039e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62283e+04 -2.76067e+03 -2.58328e+05 6.46768e+02 -1.43671e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52639e+04 -8.84069e+04 5.85151e+04 2.95804e+02 -7.24485e+01 Constr. rmsd 3.19679e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3862999 vol min/aver 0.319! load imb.: force 11.1% pme mesh/force 1.086 Step Time 3863000 7726.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56076e+03 2.48105e+04 1.79112e+04 1.69888e+02 3.48551e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59399e+04 -2.12724e+03 -2.58930e+05 6.06348e+02 -1.43573e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50931e+04 -8.84800e+04 5.86116e+04 2.94890e+02 2.43853e+02 Constr. rmsd 3.01449e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3863999 vol min/aver 0.301! load imb.: force 14.7% pme mesh/force 1.038 Step Time 3864000 7728.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59551e+03 2.38505e+04 1.78750e+04 1.78383e+02 3.42361e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61458e+04 -2.16065e+03 -2.59407e+05 6.35531e+02 -1.44864e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56263e+04 -8.92374e+04 5.85628e+04 2.97744e+02 -2.38907e+01 Constr. rmsd 3.07449e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3864999 vol min/aver 0.299! load imb.: force 9.9% pme mesh/force 1.080 Step Time 3865000 7730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30667e+03 2.40808e+04 1.80306e+04 1.70870e+02 3.37932e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58458e+04 -2.10382e+03 -2.59720e+05 6.11683e+02 -1.45398e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50776e+04 -9.03201e+04 5.86544e+04 2.94807e+02 2.11900e+02 Constr. rmsd 3.06018e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3865999 vol min/aver 0.305! load imb.: force 11.7% pme mesh/force 1.121 Step Time 3866000 7732.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47700e+03 2.38717e+04 1.77500e+04 1.59420e+02 3.44009e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60317e+04 -2.69295e+03 -2.59052e+05 5.41645e+02 -1.45474e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52387e+04 -9.02350e+04 5.86626e+04 2.95669e+02 1.46145e+02 Constr. rmsd 3.01892e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3866999 vol min/aver 0.314! load imb.: force 9.1% pme mesh/force 1.145 Step Time 3867000 7734.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56912e+03 2.42061e+04 1.79123e+04 2.17801e+02 3.41918e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61474e+04 -2.61242e+03 -2.58897e+05 6.36256e+02 -1.44401e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55352e+04 -8.88662e+04 5.87585e+04 2.97256e+02 -1.48179e+01 Constr. rmsd 3.16361e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3867999 vol min/aver 0.312! load imb.: force 9.0% pme mesh/force 1.110 Step Time 3868000 7736.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61458e+03 2.46491e+04 1.77021e+04 1.91348e+02 3.32918e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61120e+04 -1.56272e+03 -2.60203e+05 6.36368e+02 -1.44531e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53886e+04 -8.91421e+04 5.89064e+04 2.96471e+02 -3.59996e+00 Constr. rmsd 2.98010e-06 DD step 3868999 vol min/aver 0.294 load imb.: force 11.2% pme mesh/force 1.102 Step Time 3869000 7738.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40725e+03 2.45839e+04 1.78904e+04 1.87692e+02 3.47959e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61545e+04 -1.84004e+03 -2.60144e+05 5.70212e+02 -1.44710e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46824e+04 -9.00280e+04 5.90516e+04 2.92692e+02 4.36381e+02 Constr. rmsd 2.81883e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3869999 vol min/aver 0.311! load imb.: force 9.4% pme mesh/force 1.132 Step Time 3870000 7740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36021e+03 2.43147e+04 1.78170e+04 1.87362e+02 3.42911e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59694e+04 -2.91949e+03 -2.58457e+05 6.20972e+02 -1.44678e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45205e+04 -9.01576e+04 5.89548e+04 2.91825e+02 2.00815e+02 Constr. rmsd 2.94935e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 3870999 vol min/aver 0.304! load imb.: force 10.8% pme mesh/force 1.124 Step Time 3871000 7742.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38156e+03 2.39976e+04 1.80000e+04 2.17673e+02 3.52468e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61340e+04 -2.67831e+03 -2.59129e+05 6.02366e+02 -1.44949e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45054e+04 -9.04437e+04 5.88241e+04 2.91744e+02 1.43233e+02 Constr. rmsd 2.99504e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 3871999 vol min/aver 0.297! load imb.: force 12.3% pme mesh/force 1.056 Step Time 3872000 7744.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64307e+03 2.45237e+04 1.79961e+04 2.03065e+02 3.47218e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60462e+04 -2.89985e+03 -2.58939e+05 6.25208e+02 -1.44330e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58580e+04 -8.84716e+04 5.88922e+04 2.98984e+02 -1.91446e+02 Constr. rmsd 2.96921e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3872999 vol min/aver 0.311! load imb.: force 12.6% pme mesh/force 1.074 Step Time 3873000 7746.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52173e+03 2.46346e+04 1.78490e+04 1.88081e+02 3.54118e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62453e+04 -2.53093e+03 -2.58695e+05 5.67258e+02 -1.43679e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53627e+04 -8.83160e+04 5.89461e+04 2.96333e+02 4.27930e+02 Constr. rmsd 2.97360e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3873999 vol min/aver 0.314! load imb.: force 9.3% pme mesh/force 1.100 Step Time 3874000 7748.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46558e+03 2.45486e+04 1.78433e+04 1.66934e+02 3.38430e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60372e+04 -1.71232e+03 -2.59850e+05 5.83804e+02 -1.44533e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52361e+04 -8.92965e+04 5.89949e+04 2.95655e+02 1.97371e+02 Constr. rmsd 2.95650e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3874999 vol min/aver 0.289! load imb.: force 10.4% pme mesh/force 1.109 Step Time 3875000 7750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50249e+03 2.45379e+04 1.77161e+04 2.07516e+02 3.38779e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60629e+04 -2.63192e+03 -2.58795e+05 5.83773e+02 -1.44429e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54010e+04 -8.90279e+04 5.89258e+04 2.96538e+02 -1.76579e+02 Constr. rmsd 2.94843e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 3875999 vol min/aver 0.305! load imb.: force 11.3% pme mesh/force 1.060 Step Time 3876000 7752.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62900e+03 2.42011e+04 1.78373e+04 1.77256e+02 3.44942e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60764e+04 -2.45212e+03 -2.58841e+05 6.29645e+02 -1.44293e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48097e+04 -8.94836e+04 5.89969e+04 2.93373e+02 -1.50223e+02 Constr. rmsd 2.91854e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3876999 vol min/aver 0.314! load imb.: force 8.6% pme mesh/force 1.091 Step Time 3877000 7754.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46362e+03 2.40596e+04 1.79271e+04 1.96588e+02 3.56409e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62176e+04 -2.88264e+03 -2.57955e+05 6.37882e+02 -1.43771e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53352e+04 -8.84358e+04 5.88190e+04 2.96186e+02 1.09893e+02 Constr. rmsd 3.14528e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3877999 vol min/aver 0.296! load imb.: force 10.7% pme mesh/force 1.111 Step Time 3878000 7756.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40728e+03 2.43247e+04 1.79160e+04 1.72052e+02 3.43759e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64132e+04 -2.65166e+03 -2.58923e+05 6.66839e+02 -1.44237e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47733e+04 -8.94638e+04 5.89702e+04 2.93178e+02 -8.67695e+01 Constr. rmsd 3.01359e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3878999 vol min/aver 0.272! load imb.: force 13.9% pme mesh/force 1.085 Step Time 3879000 7758.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34819e+03 2.44711e+04 1.77248e+04 2.05837e+02 3.45627e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63026e+04 -2.20420e+03 -2.59259e+05 6.22660e+02 -1.44332e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50770e+04 -8.92549e+04 5.90488e+04 2.94804e+02 5.24888e+02 Constr. rmsd 3.02346e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3879999 vol min/aver 0.280! load imb.: force 9.6% pme mesh/force 1.082 Step Time 3880000 7760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33789e+03 2.44104e+04 1.78507e+04 2.13505e+02 3.49323e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59894e+04 -2.91378e+03 -2.58407e+05 5.96849e+02 -1.44429e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58251e+04 -8.86042e+04 5.90702e+04 2.98808e+02 2.83099e+02 Constr. rmsd 3.04601e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 3880999 vol min/aver 0.314! load imb.: force 16.2% pme mesh/force 1.082 Step Time 3881000 7762.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43143e+03 2.43798e+04 1.80034e+04 1.92707e+02 3.49029e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60955e+04 -1.90550e+03 -2.59288e+05 6.51660e+02 -1.43948e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55199e+04 -8.84286e+04 5.90200e+04 2.97174e+02 9.37484e+01 Constr. rmsd 3.11026e-06 DD step 3881999 vol min/aver 0.311 load imb.: force 10.4% pme mesh/force 1.093 Step Time 3882000 7764.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56433e+03 2.40019e+04 1.77395e+04 1.73708e+02 3.41571e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59602e+04 -3.17591e+03 -2.57606e+05 6.15011e+02 -1.44312e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48586e+04 -8.94533e+04 5.90661e+04 2.93635e+02 -3.16516e+02 Constr. rmsd 3.11588e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3882999 vol min/aver 0.302! load imb.: force 10.1% pme mesh/force 1.124 Step Time 3883000 7766.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48314e+03 2.44759e+04 1.78111e+04 2.23470e+02 3.35202e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57937e+04 -1.93121e+03 -2.59495e+05 6.20323e+02 -1.44667e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49113e+04 -8.97555e+04 5.92572e+04 2.93917e+02 -3.29628e+02 Constr. rmsd 3.07888e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3883999 vol min/aver 0.322! load imb.: force 12.0% pme mesh/force 1.103 Step Time 3884000 7768.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65606e+03 2.39280e+04 1.80035e+04 1.73705e+02 3.34019e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61365e+04 -1.90305e+03 -2.59986e+05 6.16205e+02 -1.45035e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56496e+04 -8.93850e+04 5.93949e+04 2.97869e+02 -3.08391e+02 Constr. rmsd 2.96248e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 3884999 vol min/aver 0.299! load imb.: force 12.9% pme mesh/force 1.107 Step Time 3885000 7770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51202e+03 2.43718e+04 1.78493e+04 1.66691e+02 3.39477e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55734e+04 -2.06951e+03 -2.59126e+05 6.46317e+02 -1.44682e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48253e+04 -8.98562e+04 5.93425e+04 2.93456e+02 -1.67026e+02 Constr. rmsd 2.99516e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 3885999 vol min/aver 0.301! load imb.: force 11.7% pme mesh/force 1.136 Step Time 3886000 7772.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57733e+03 2.42632e+04 1.78819e+04 1.77288e+02 3.46347e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62148e+04 -2.01352e+03 -2.59467e+05 5.69719e+02 -1.44333e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42818e+04 -9.00508e+04 5.93587e+04 2.90547e+02 -6.99789e+00 Constr. rmsd 2.89852e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3886999 vol min/aver 0.299! load imb.: force 10.2% pme mesh/force 1.092 Step Time 3887000 7774.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35748e+03 2.41515e+04 1.78711e+04 1.63382e+02 3.43690e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59985e+04 -2.25111e+03 -2.58604e+05 6.22812e+02 -1.44253e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45602e+04 -8.96930e+04 5.92732e+04 2.92038e+02 4.25510e+02 Constr. rmsd 3.03255e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3887999 vol min/aver 0.327! load imb.: force 10.6% pme mesh/force 1.116 Step Time 3888000 7776.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56744e+03 2.41683e+04 1.79476e+04 1.85891e+02 3.42882e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58678e+04 -1.96630e+03 -2.59216e+05 6.23498e+02 -1.44393e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54078e+04 -8.89853e+04 5.93851e+04 2.96574e+02 3.24084e+01 Constr. rmsd 3.14496e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3888999 vol min/aver 0.344! load imb.: force 10.2% pme mesh/force 1.083 Step Time 3889000 7778.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48120e+03 2.41991e+04 1.77777e+04 2.46954e+02 3.49715e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60198e+04 -2.93501e+03 -2.58404e+05 6.07572e+02 -1.44509e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49289e+04 -8.95805e+04 5.93556e+04 2.94011e+02 -2.14692e+02 Constr. rmsd 2.93685e-06 DD step 3889999 vol min/aver 0.328 load imb.: force 11.2% pme mesh/force 1.091 Step Time 3890000 7780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57333e+03 2.42791e+04 1.78994e+04 2.19155e+02 3.46969e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61148e+04 -2.00940e+03 -2.59310e+05 5.92249e+02 -1.44172e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46528e+04 -8.95191e+04 5.94306e+04 2.92533e+02 1.89774e+02 Constr. rmsd 2.92672e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3890999 vol min/aver 0.322! load imb.: force 13.7% pme mesh/force 1.115 Step Time 3891000 7782.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52844e+03 2.41907e+04 1.79449e+04 1.98218e+02 3.42683e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60638e+04 -3.11700e+03 -2.58109e+05 6.39759e+02 -1.44234e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55830e+04 -8.86506e+04 5.96167e+04 2.97512e+02 -5.03834e+02 Constr. rmsd 3.08635e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3891999 vol min/aver 0.318! load imb.: force 10.2% pme mesh/force 1.083 Step Time 3892000 7784.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51776e+03 2.40940e+04 1.77686e+04 1.87475e+02 3.34802e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62557e+04 -2.64599e+03 -2.59216e+05 6.03518e+02 -1.45087e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44497e+04 -9.06375e+04 5.96461e+04 2.91446e+02 -2.89514e+02 Constr. rmsd 2.92963e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3892999 vol min/aver 0.334! load imb.: force 13.0% pme mesh/force 1.110 Step Time 3893000 7786.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46589e+03 2.41791e+04 1.77317e+04 1.91727e+02 3.37748e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62573e+04 -2.37612e+03 -2.59963e+05 5.76376e+02 -1.45560e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45749e+04 -9.09851e+04 5.97220e+04 2.92116e+02 -2.41762e+02 Constr. rmsd 2.92717e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3893999 vol min/aver 0.312! load imb.: force 12.4% pme mesh/force 1.054 Step Time 3894000 7788.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57087e+03 2.40950e+04 1.79488e+04 1.66518e+02 3.55234e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63529e+04 -1.79140e+03 -2.60100e+05 5.98275e+02 -1.44607e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54958e+04 -8.91112e+04 5.97934e+04 2.97045e+02 7.83480e+01 Constr. rmsd 3.03431e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3894999 vol min/aver 0.295! load imb.: force 9.3% pme mesh/force 1.119 Step Time 3895000 7790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65343e+03 2.42525e+04 1.77752e+04 1.80422e+02 3.53389e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63421e+04 -1.66933e+03 -2.59871e+05 6.07921e+02 -1.44195e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52494e+04 -8.89455e+04 5.97254e+04 2.95727e+02 4.42845e+02 Constr. rmsd 2.95371e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3895999 vol min/aver 0.302! load imb.: force 10.4% pme mesh/force 1.067 Step Time 3896000 7792.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47968e+03 2.42927e+04 1.77438e+04 1.90492e+02 3.41854e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61843e+04 -2.76391e+03 -2.59304e+05 6.33151e+02 -1.45125e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55251e+04 -8.96000e+04 5.97890e+04 2.97202e+02 -9.95638e+01 Constr. rmsd 3.21567e-06 DD step 3896999 vol min/aver 0.312 load imb.: force 9.8% pme mesh/force 1.105 Step Time 3897000 7794.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44827e+03 2.41175e+04 1.76996e+04 1.71703e+02 3.41330e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61625e+04 -2.33489e+03 -2.59487e+05 5.89602e+02 -1.45219e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55596e+04 -8.96595e+04 5.98947e+04 2.97387e+02 -4.88100e+01 Constr. rmsd 2.97536e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3897999 vol min/aver 0.327! load imb.: force 9.3% pme mesh/force 1.096 Step Time 3898000 7796.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43806e+03 2.43633e+04 1.77104e+04 1.76974e+02 3.42430e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63231e+04 -2.50256e+03 -2.58900e+05 5.92044e+02 -1.44374e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50838e+04 -8.92907e+04 5.99807e+04 2.94840e+02 2.84838e+02 Constr. rmsd 3.06127e-06 DD step 3898999 vol min/aver 0.311 load imb.: force 12.5% pme mesh/force 1.091 Step Time 3899000 7798.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55019e+03 2.44824e+04 1.78180e+04 1.89806e+02 3.40155e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66473e+04 -2.19193e+03 -2.59885e+05 5.58902e+02 -1.44429e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53221e+04 -8.91069e+04 6.00672e+04 2.96116e+02 7.08530e+01 Constr. rmsd 2.99560e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3899999 vol min/aver 0.288! load imb.: force 11.2% pme mesh/force 1.090 Step Time 3900000 7800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58523e+03 2.42499e+04 1.77788e+04 2.00020e+02 3.58895e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65684e+04 -1.92655e+03 -2.59799e+05 5.98434e+02 -1.44156e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56905e+04 -8.84658e+04 5.99573e+04 2.98087e+02 2.68313e+02 Constr. rmsd 3.12081e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3900999 vol min/aver 0.298! load imb.: force 11.9% pme mesh/force 1.166 Step Time 3901000 7802.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61253e+03 2.46620e+04 1.78007e+04 1.72989e+02 3.39951e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62885e+04 -2.46221e+03 -2.59149e+05 5.93317e+02 -1.44082e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47573e+04 -8.93247e+04 5.99687e+04 2.93092e+02 -1.62009e+02 Constr. rmsd 3.01273e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3901999 vol min/aver 0.293! load imb.: force 10.6% pme mesh/force 1.080 Step Time 3902000 7804.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45517e+03 2.39414e+04 1.78869e+04 1.31486e+02 3.43127e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64766e+04 -2.57469e+03 -2.58751e+05 6.51511e+02 -1.44351e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56914e+04 -8.86601e+04 5.99642e+04 2.98092e+02 1.10527e+02 Constr. rmsd 3.02154e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3902999 vol min/aver 0.300! load imb.: force 8.7% pme mesh/force 1.130 Step Time 3903000 7806.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45792e+03 2.45965e+04 1.77674e+04 1.81448e+02 3.32062e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63804e+04 -2.59671e+03 -2.59174e+05 6.39158e+02 -1.44427e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55762e+04 -8.88511e+04 5.98869e+04 2.97476e+02 -2.57990e+02 Constr. rmsd 3.00973e-06 DD step 3903999 vol min/aver 0.282 load imb.: force 8.7% pme mesh/force 1.106 Step Time 3904000 7808.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36874e+03 2.43463e+04 1.78358e+04 1.82763e+02 3.48378e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64062e+04 -2.95057e+03 -2.58121e+05 5.89566e+02 -1.43858e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56316e+04 -8.82264e+04 5.98564e+04 2.97772e+02 -7.44213e+01 Constr. rmsd 3.08914e-06 DD step 3904999 vol min/aver 0.284 load imb.: force 11.0% pme mesh/force 1.107 Step Time 3905000 7810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55256e+03 2.46180e+04 1.78915e+04 2.05603e+02 3.38501e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62747e+04 -2.62729e+03 -2.58116e+05 6.14956e+02 -1.43201e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58223e+04 -8.73788e+04 5.99385e+04 2.98793e+02 -2.21319e+02 Constr. rmsd 3.20221e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3905999 vol min/aver 0.301! load imb.: force 9.4% pme mesh/force 1.084 Step Time 3906000 7812.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43401e+03 2.47469e+04 1.79222e+04 1.62443e+02 3.39118e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61214e+04 -2.78134e+03 -2.58448e+05 6.04863e+02 -1.43846e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56588e+04 -8.81871e+04 6.00264e+04 2.97918e+02 -2.54790e+02 Constr. rmsd 3.03604e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3906999 vol min/aver 0.296! load imb.: force 11.6% pme mesh/force 1.060 Step Time 3907000 7814.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46308e+03 2.42956e+04 1.80028e+04 1.64673e+02 3.32644e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64351e+04 -2.44862e+03 -2.59055e+05 6.32170e+02 -1.44184e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54557e+04 -8.87284e+04 6.00588e+04 2.96831e+02 -4.44271e+02 Constr. rmsd 3.03924e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3907999 vol min/aver 0.290! load imb.: force 11.9% pme mesh/force 1.107 Step Time 3908000 7816.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67560e+03 2.45108e+04 1.77276e+04 1.64680e+02 3.31799e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61359e+04 -1.82887e+03 -2.58939e+05 5.93677e+02 -1.43642e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59623e+04 -8.76798e+04 6.00197e+04 2.99542e+02 1.10355e+02 Constr. rmsd 3.07335e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3908999 vol min/aver 0.303! load imb.: force 10.9% pme mesh/force 1.077 Step Time 3909000 7818.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45821e+03 2.43466e+04 1.78319e+04 1.96926e+02 3.54287e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63231e+04 -1.74634e+03 -2.59849e+05 6.15407e+02 -1.44281e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55757e+04 -8.87050e+04 6.00705e+04 2.97473e+02 3.24476e+02 Constr. rmsd 2.99873e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3909999 vol min/aver 0.287! load imb.: force 14.8% pme mesh/force 1.087 Step Time 3910000 7820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45856e+03 2.48018e+04 1.79584e+04 1.93676e+02 3.42208e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64901e+04 -2.73233e+03 -2.58898e+05 6.17358e+02 -1.43689e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57070e+04 -8.79818e+04 5.99179e+04 2.98176e+02 -3.41185e+02 Constr. rmsd 3.05361e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3910999 vol min/aver 0.289! load imb.: force 9.7% pme mesh/force 1.131 Step Time 3911000 7822.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60108e+03 2.44296e+04 1.78057e+04 2.44078e+02 3.42488e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65379e+04 -2.40073e+03 -2.58804e+05 6.28419e+02 -1.43533e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50531e+04 -8.84801e+04 6.00154e+04 2.94676e+02 9.71504e+01 Constr. rmsd 2.94575e-06 DD step 3911999 vol min/aver 0.289 load imb.: force 8.7% pme mesh/force 1.137 Step Time 3912000 7824.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49005e+03 2.41996e+04 1.80643e+04 1.64741e+02 3.42795e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64212e+04 -2.41250e+03 -2.58428e+05 5.98929e+02 -1.43474e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49043e+04 -8.85695e+04 6.00154e+04 2.93880e+02 5.48357e+02 Constr. rmsd 2.98366e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 3912999 vol min/aver 0.295! load imb.: force 12.5% pme mesh/force 1.116 Step Time 3913000 7826.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56119e+03 2.46003e+04 1.78800e+04 1.72119e+02 3.44752e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62955e+04 -2.02748e+03 -2.59062e+05 6.53887e+02 -1.43479e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50636e+04 -8.84154e+04 6.02226e+04 2.94732e+02 3.07653e+01 Constr. rmsd 3.16217e-06 DD step 3913999 vol min/aver 0.328 load imb.: force 16.6% pme mesh/force 1.026 Step Time 3914000 7828.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57462e+03 2.43363e+04 1.78358e+04 1.80920e+02 3.51279e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63795e+04 -2.01269e+03 -2.58900e+05 5.61496e+02 -1.43532e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59127e+04 -8.76189e+04 6.02321e+04 2.99277e+02 -6.18791e+01 Constr. rmsd 3.12500e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3914999 vol min/aver 0.325! load imb.: force 12.8% pme mesh/force 1.121 Step Time 3915000 7830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59481e+03 2.44810e+04 1.80778e+04 1.98396e+02 3.41616e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58335e+04 -2.11933e+03 -2.58397e+05 6.53207e+02 -1.43261e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50738e+04 -8.81873e+04 6.01162e+04 2.94787e+02 -1.35309e+02 Constr. rmsd 3.01297e-06 DD step 3915999 vol min/aver 0.302 load imb.: force 9.9% pme mesh/force 1.092 Step Time 3916000 7832.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39799e+03 2.44414e+04 1.79147e+04 1.81213e+02 3.38843e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60869e+04 -1.98345e+03 -2.58754e+05 6.22028e+02 -1.43705e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54576e+04 -8.82469e+04 6.02360e+04 2.96841e+02 2.33135e+02 Constr. rmsd 3.18361e-06 DD step 3916999 vol min/aver 0.296 load imb.: force 8.5% pme mesh/force 1.125 Step Time 3917000 7834.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46713e+03 2.43163e+04 1.79183e+04 1.80138e+02 3.42984e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62886e+04 -2.60959e+03 -2.58333e+05 6.20255e+02 -1.43722e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57078e+04 -8.80139e+04 6.05407e+04 2.98180e+02 -5.05611e+02 Constr. rmsd 3.07142e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3917999 vol min/aver 0.302! load imb.: force 12.7% pme mesh/force 1.108 Step Time 3918000 7836.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32716e+03 2.39219e+04 1.76889e+04 1.83610e+02 3.41046e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61533e+04 -2.10353e+03 -2.59640e+05 5.96945e+02 -1.45462e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52026e+04 -9.02591e+04 6.06308e+04 2.95476e+02 -2.33320e+02 Constr. rmsd 3.00156e-06 DD step 3918999 vol min/aver 0.304 load imb.: force 12.8% pme mesh/force 1.121 Step Time 3919000 7838.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37213e+03 2.41952e+04 1.78484e+04 1.46925e+02 3.45402e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62747e+04 -2.00679e+03 -2.59997e+05 5.70661e+02 -1.45142e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44618e+04 -9.06799e+04 6.06381e+04 2.91511e+02 2.62300e+02 Constr. rmsd 2.92168e-06 DD step 3919999 vol min/aver 0.272 load imb.: force 11.7% pme mesh/force 1.125 Step Time 3920000 7840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44749e+03 2.44271e+04 1.78377e+04 1.92730e+02 3.38090e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58364e+04 -1.92561e+03 -2.58979e+05 5.80422e+02 -1.44202e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51828e+04 -8.90193e+04 6.05862e+04 2.95370e+02 4.72578e+02 Constr. rmsd 2.96093e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3920999 vol min/aver 0.297! load imb.: force 12.5% pme mesh/force 1.095 Step Time 3921000 7842.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48401e+03 2.44764e+04 1.79231e+04 2.19639e+02 3.37871e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60780e+04 -2.79154e+03 -2.57859e+05 5.86637e+02 -1.43504e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55696e+04 -8.79341e+04 6.06380e+04 2.97441e+02 4.81353e+02 Constr. rmsd 3.00093e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3921999 vol min/aver 0.300! load imb.: force 10.8% pme mesh/force 1.116 Step Time 3922000 7844.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45863e+03 2.39895e+04 1.79183e+04 1.73463e+02 3.46559e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61553e+04 -1.99989e+03 -2.59422e+05 5.79958e+02 -1.44681e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56855e+04 -8.89954e+04 6.05251e+04 2.98061e+02 5.59682e+02 Constr. rmsd 2.86688e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3922999 vol min/aver 0.296! load imb.: force 9.6% pme mesh/force 1.084 Step Time 3923000 7846.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62046e+03 2.38661e+04 1.78691e+04 2.01688e+02 3.28687e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61479e+04 -2.28323e+03 -2.59071e+05 5.93043e+02 -1.44769e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53473e+04 -8.94216e+04 6.05962e+04 2.96251e+02 -4.33539e+02 Constr. rmsd 2.98426e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3923999 vol min/aver 0.288! load imb.: force 11.3% pme mesh/force 1.130 Step Time 3924000 7848.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44366e+03 2.38434e+04 1.79080e+04 2.26652e+02 3.48975e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63000e+04 -2.01897e+03 -2.59818e+05 6.91283e+02 -1.44935e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43421e+04 -9.05924e+04 6.05894e+04 2.90870e+02 4.51054e+02 Constr. rmsd 2.96755e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3924999 vol min/aver 0.293! load imb.: force 9.1% pme mesh/force 1.141 Step Time 3925000 7850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49638e+03 2.38209e+04 1.77817e+04 1.89755e+02 3.51446e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62228e+04 -2.22858e+03 -2.59433e+05 5.99153e+02 -1.45036e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54983e+04 -8.95379e+04 6.06770e+04 2.97059e+02 -1.03255e+02 Constr. rmsd 2.98891e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3925999 vol min/aver 0.292! load imb.: force 11.7% pme mesh/force 1.099 Step Time 3926000 7852.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62559e+03 2.41099e+04 1.77629e+04 1.81517e+02 3.44067e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62885e+04 -1.81455e+03 -2.60098e+05 6.25547e+02 -1.44878e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51903e+04 -8.96872e+04 6.06881e+04 2.95410e+02 1.37675e+02 Constr. rmsd 3.09312e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3926999 vol min/aver 0.287! load imb.: force 12.2% pme mesh/force 1.092 Step Time 3927000 7854.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68888e+03 2.39933e+04 1.77115e+04 1.87856e+02 3.43582e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63014e+04 -2.39001e+03 -2.59156e+05 6.26307e+02 -1.44601e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50552e+04 -8.95459e+04 6.06452e+04 2.94687e+02 2.83761e+01 Constr. rmsd 2.92017e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3927999 vol min/aver 0.292! load imb.: force 11.0% pme mesh/force 1.158 Step Time 3928000 7856.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26498e+03 2.45579e+04 1.78111e+04 1.70432e+02 3.48842e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63940e+04 -1.83335e+03 -2.59966e+05 5.91512e+02 -1.44521e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50319e+04 -8.94892e+04 6.09013e+04 2.94562e+02 7.24096e+02 Constr. rmsd 2.99361e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3928999 vol min/aver 0.296! load imb.: force 14.8% pme mesh/force 1.117 Step Time 3929000 7858.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36370e+03 2.41569e+04 1.78143e+04 1.60715e+02 3.38074e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62611e+04 -2.10852e+03 -2.59413e+05 6.33538e+02 -1.44751e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56260e+04 -8.91246e+04 6.09537e+04 2.97742e+02 2.21617e+02 Constr. rmsd 2.97766e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3929999 vol min/aver 0.296! load imb.: force 9.3% pme mesh/force 1.096 Step Time 3930000 7860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48517e+03 2.42838e+04 1.79074e+04 1.78226e+02 3.43943e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62098e+04 -3.06382e+03 -2.58566e+05 5.86632e+02 -1.44540e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54306e+04 -8.91091e+04 6.09229e+04 2.96697e+02 2.56038e+00 Constr. rmsd 3.01384e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3930999 vol min/aver 0.301! load imb.: force 16.5% pme mesh/force 1.128 Step Time 3931000 7862.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36024e+03 2.43509e+04 1.79341e+04 1.98293e+02 3.51866e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64185e+04 -2.72506e+03 -2.58627e+05 6.13703e+02 -1.43958e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54487e+04 -8.85088e+04 6.09214e+04 2.96793e+02 -9.56706e+01 Constr. rmsd 3.07526e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3931999 vol min/aver 0.309! load imb.: force 9.2% pme mesh/force 1.125 Step Time 3932000 7864.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44094e+03 2.40581e+04 1.77277e+04 1.91470e+02 3.58996e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62752e+04 -2.14742e+03 -2.59813e+05 6.49811e+02 -1.45027e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52923e+04 -8.97347e+04 6.09040e+04 2.95956e+02 -3.70830e+01 Constr. rmsd 3.13194e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3932999 vol min/aver 0.286! load imb.: force 17.6% pme mesh/force 1.089 Step Time 3933000 7866.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51009e+03 2.43530e+04 1.79131e+04 1.74430e+02 3.51671e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64110e+04 -2.77127e+03 -2.58703e+05 6.03361e+02 -1.43993e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53680e+04 -8.86248e+04 6.10076e+04 2.96361e+02 1.49806e+01 Constr. rmsd 3.04730e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 3933999 vol min/aver 0.323! load imb.: force 7.9% pme mesh/force 1.146 Step Time 3934000 7868.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34728e+03 2.44857e+04 1.78445e+04 1.79032e+02 3.44491e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61523e+04 -2.08262e+03 -2.59083e+05 6.42959e+02 -1.44068e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53594e+04 -8.87091e+04 6.09231e+04 2.96315e+02 1.94232e+02 Constr. rmsd 2.98502e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3934999 vol min/aver 0.330! load imb.: force 11.8% pme mesh/force 1.118 Step Time 3935000 7870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56878e+03 2.42401e+04 1.79356e+04 1.96208e+02 3.37613e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62574e+04 -2.83828e+03 -2.58174e+05 6.51990e+02 -1.43786e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54211e+04 -8.83647e+04 6.10265e+04 2.96645e+02 -3.67927e+02 Constr. rmsd 3.07602e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3935999 vol min/aver 0.341! load imb.: force 9.6% pme mesh/force 1.104 Step Time 3936000 7872.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53196e+03 2.42785e+04 1.78408e+04 1.94568e+02 3.43685e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61983e+04 -1.67399e+03 -2.59946e+05 6.49278e+02 -1.44489e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58546e+04 -8.86347e+04 6.10790e+04 2.98966e+02 3.77667e+02 Constr. rmsd 3.22447e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3936999 vol min/aver 0.336! load imb.: force 9.1% pme mesh/force 1.138 Step Time 3937000 7874.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53652e+03 2.39292e+04 1.78294e+04 1.71110e+02 3.42403e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61503e+04 -2.19964e+03 -2.58951e+05 6.03704e+02 -1.44506e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56345e+04 -8.88718e+04 6.10571e+04 2.97788e+02 1.33133e+02 Constr. rmsd 3.15749e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3937999 vol min/aver 0.348! load imb.: force 8.2% pme mesh/force 1.100 Step Time 3938000 7876.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42785e+03 2.44243e+04 1.78506e+04 1.94053e+02 3.42917e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62141e+04 -2.31737e+03 -2.58916e+05 6.15143e+02 -1.44078e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51279e+04 -8.89505e+04 6.10135e+04 2.95076e+02 1.62543e+02 Constr. rmsd 2.92771e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3938999 vol min/aver 0.337! load imb.: force 14.6% pme mesh/force 1.096 Step Time 3939000 7878.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54976e+03 2.40356e+04 1.76383e+04 1.70511e+02 3.30005e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62758e+04 -2.32663e+03 -2.59257e+05 5.75719e+02 -1.45038e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53917e+04 -8.96465e+04 6.11657e+04 2.96488e+02 -3.10559e+02 Constr. rmsd 3.13170e-06 DD step 3939999 vol min/aver 0.343 load imb.: force 9.0% pme mesh/force 1.127 Step Time 3940000 7880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59225e+03 2.40148e+04 1.77317e+04 1.81665e+02 3.42278e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64588e+04 -2.55225e+03 -2.58855e+05 6.31391e+02 -1.44374e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47992e+04 -8.95751e+04 6.11823e+04 2.93317e+02 -4.18758e+01 Constr. rmsd 3.02127e-06 DD step 3940999 vol min/aver 0.351 load imb.: force 10.1% pme mesh/force 1.101 Step Time 3941000 7882.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58308e+03 2.45656e+04 1.78377e+04 1.98413e+02 3.43725e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62822e+04 -2.20208e+03 -2.59344e+05 5.79235e+02 -1.44063e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50599e+04 -8.90029e+04 6.13653e+04 2.94712e+02 -3.65199e+02 Constr. rmsd 2.91991e-06 DD step 3941999 vol min/aver 0.322 load imb.: force 9.3% pme mesh/force 1.107 Step Time 3942000 7884.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44693e+03 2.45373e+04 1.79469e+04 2.18127e+02 3.46750e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61928e+04 -2.34442e+03 -2.59243e+05 5.96146e+02 -1.44182e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52916e+04 -8.88905e+04 6.14084e+04 2.95953e+02 -1.13677e+02 Constr. rmsd 3.01224e-06 DD step 3942999 vol min/aver 0.305 load imb.: force 11.8% pme mesh/force 1.081 Step Time 3943000 7886.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49458e+03 2.42382e+04 1.77709e+04 1.95440e+02 3.46123e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65324e+04 -2.12642e+03 -2.59855e+05 6.01339e+02 -1.44687e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56216e+04 -8.90658e+04 6.14365e+04 2.97719e+02 -1.99228e+02 Constr. rmsd 2.97329e-06 DD step 3943999 vol min/aver 0.309 load imb.: force 9.7% pme mesh/force 1.127 Step Time 3944000 7888.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45571e+03 2.39512e+04 1.77258e+04 1.50047e+02 3.49709e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63820e+04 -2.03067e+03 -2.59669e+05 6.23520e+02 -1.44914e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55856e+04 -8.93284e+04 6.15088e+04 2.97526e+02 2.03133e+02 Constr. rmsd 3.00105e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3944999 vol min/aver 0.314! load imb.: force 12.6% pme mesh/force 1.105 Step Time 3945000 7890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37189e+03 2.39213e+04 1.78500e+04 1.83468e+02 3.48402e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63533e+04 -2.37883e+03 -2.59076e+05 6.33073e+02 -1.44658e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50296e+04 -8.96282e+04 6.15292e+04 2.94550e+02 -1.01802e+02 Constr. rmsd 3.02481e-06 DD step 3945999 vol min/aver 0.313 load imb.: force 12.9% pme mesh/force 1.133 Step Time 3946000 7892.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56246e+03 2.40584e+04 1.77423e+04 1.77254e+02 3.40840e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63382e+04 -2.09306e+03 -2.60407e+05 6.00524e+02 -1.45613e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46917e+04 -9.09209e+04 6.15558e+04 2.92741e+02 -1.36179e+02 Constr. rmsd 2.98523e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3946999 vol min/aver 0.323! load imb.: force 8.7% pme mesh/force 1.132 Step Time 3947000 7894.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50333e+03 2.42734e+04 1.77158e+04 1.74040e+02 3.40589e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63530e+04 -1.88854e+03 -2.60143e+05 6.03482e+02 -1.45002e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52866e+04 -8.97157e+04 6.16859e+04 2.95926e+02 7.61819e+01 Constr. rmsd 2.93444e-06 DD step 3947999 vol min/aver 0.317 load imb.: force 8.7% pme mesh/force 1.120 Step Time 3948000 7896.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41672e+03 2.41126e+04 1.77267e+04 1.78882e+02 3.34211e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62449e+04 -1.66500e+03 -2.60124e+05 6.10094e+02 -1.45157e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49183e+04 -9.02389e+04 6.17611e+04 2.93954e+02 2.25665e+02 Constr. rmsd 3.14008e-06 DD step 3948999 vol min/aver 0.324 load imb.: force 9.7% pme mesh/force 1.161 Step Time 3949000 7898.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52990e+03 2.43337e+04 1.77904e+04 1.82165e+02 3.47634e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60918e+04 -2.72240e+03 -2.59236e+05 5.93845e+02 -1.44961e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54518e+04 -8.95089e+04 6.17138e+04 2.96810e+02 -3.22046e+02 Constr. rmsd 3.04323e-06 DD step 3949999 vol min/aver 0.324 load imb.: force 9.6% pme mesh/force 1.129 Step Time 3950000 7900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58966e+03 2.42734e+04 1.79316e+04 1.51964e+02 3.49172e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61251e+04 -2.65341e+03 -2.58539e+05 6.09388e+02 -1.44020e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57750e+04 -8.82446e+04 6.17542e+04 2.98540e+02 4.04999e+02 Constr. rmsd 3.00557e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3950999 vol min/aver 0.327! load imb.: force 11.0% pme mesh/force 1.133 Step Time 3951000 7902.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65330e+03 2.42331e+04 1.77856e+04 1.60787e+02 3.34222e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62828e+04 -3.21996e+03 -2.57590e+05 5.95579e+02 -1.43756e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58140e+04 -8.79421e+04 6.16504e+04 2.98749e+02 -2.96728e+02 Constr. rmsd 3.14181e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3951999 vol min/aver 0.307! load imb.: force 11.1% pme mesh/force 1.161 Step Time 3952000 7904.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51959e+03 2.40870e+04 1.75982e+04 2.03197e+02 3.56215e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65584e+04 -2.29049e+03 -2.59362e+05 5.99224e+02 -1.44525e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53114e+04 -8.92136e+04 6.16334e+04 2.96059e+02 1.21285e+02 Constr. rmsd 3.01058e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3952999 vol min/aver 0.302! load imb.: force 11.7% pme mesh/force 1.146 Step Time 3953000 7906.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58626e+03 2.44346e+04 1.79145e+04 2.11321e+02 3.40452e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62860e+04 -2.36068e+03 -2.59141e+05 6.29795e+02 -1.44035e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54546e+04 -8.85800e+04 6.17234e+04 2.96825e+02 -6.89143e+02 Constr. rmsd 2.93912e-06 DD step 3953999 vol min/aver 0.304 load imb.: force 9.2% pme mesh/force 1.144 Step Time 3954000 7908.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53123e+03 2.46472e+04 1.80838e+04 1.69044e+02 3.44836e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60997e+04 -2.28452e+03 -2.58116e+05 6.30919e+02 -1.42790e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57370e+04 -8.70535e+04 6.16758e+04 2.98336e+02 3.39935e+02 Constr. rmsd 3.11014e-06 DD step 3954999 vol min/aver 0.319 load imb.: force 9.8% pme mesh/force 1.154 Step Time 3955000 7910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44465e+03 2.45229e+04 1.76600e+04 1.87776e+02 3.45464e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61065e+04 -1.79009e+03 -2.59530e+05 6.32226e+02 -1.44311e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60704e+04 -8.82407e+04 6.16412e+04 3.00121e+02 -2.66254e+01 Constr. rmsd 3.01501e-06 DD step 3955999 vol min/aver 0.321 load imb.: force 8.1% pme mesh/force 1.129 Step Time 3956000 7912.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47392e+03 2.41427e+04 1.78608e+04 1.73366e+02 3.41953e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61273e+04 -2.07964e+03 -2.58637e+05 6.29711e+02 -1.43889e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58478e+04 -8.80416e+04 6.16425e+04 2.98930e+02 -4.17297e-01 Constr. rmsd 3.14810e-06 DD step 3956999 vol min/aver 0.313 load imb.: force 9.5% pme mesh/force 1.118 Step Time 3957000 7914.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45979e+03 2.40550e+04 1.79067e+04 1.85973e+02 3.50991e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61422e+04 -1.65254e+03 -2.59552e+05 5.97790e+02 -1.44347e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55655e+04 -8.87814e+04 6.18136e+04 2.97419e+02 2.09497e+02 Constr. rmsd 2.96886e-06 DD step 3957999 vol min/aver 0.351 load imb.: force 15.5% pme mesh/force 1.101 Step Time 3958000 7916.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52598e+03 2.45819e+04 1.77631e+04 1.57746e+02 3.47356e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60836e+04 -2.20105e+03 -2.58927e+05 5.75471e+02 -1.43967e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50617e+04 -8.89052e+04 6.18200e+04 2.94722e+02 -2.98549e+02 Constr. rmsd 3.13496e-06 DD step 3958999 vol min/aver 0.308 load imb.: force 8.7% pme mesh/force 1.130 Step Time 3959000 7918.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33032e+03 2.43874e+04 1.78981e+04 2.36752e+02 3.43032e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61541e+04 -2.98830e+03 -2.58166e+05 6.20389e+02 -1.44097e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52418e+04 -8.88556e+04 6.18721e+04 2.95686e+02 -4.16468e+02 Constr. rmsd 2.98863e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3959999 vol min/aver 0.307! load imb.: force 10.5% pme mesh/force 1.098 Step Time 3960000 7920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.73726e+03 2.42690e+04 1.78699e+04 2.18902e+02 3.45128e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62440e+04 -2.66157e+03 -2.58512e+05 6.53926e+02 -1.43729e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55517e+04 -8.81777e+04 6.20184e+04 2.97345e+02 -6.78906e+02 Constr. rmsd 2.91042e-06 DD step 3960999 vol min/aver 0.289 load imb.: force 10.3% pme mesh/force 1.157 Step Time 3961000 7922.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49212e+03 2.46656e+04 1.78857e+04 2.12097e+02 3.47114e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62988e+04 -2.47976e+03 -2.58866e+05 6.05181e+02 -1.43715e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47734e+04 -8.89418e+04 6.19222e+04 2.93179e+02 -3.38772e+02 Constr. rmsd 2.96603e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3961999 vol min/aver 0.273! load imb.: force 10.9% pme mesh/force 1.116 Step Time 3962000 7924.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59755e+03 2.42895e+04 1.78417e+04 2.12307e+02 3.30664e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63323e+04 -2.51225e+03 -2.59085e+05 6.47449e+02 -1.44370e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46602e+04 -8.97097e+04 6.20905e+04 2.92573e+02 -2.86386e+02 Constr. rmsd 3.05815e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3962999 vol min/aver 0.274! load imb.: force 11.4% pme mesh/force 1.164 Step Time 3963000 7926.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56308e+03 2.43768e+04 1.78649e+04 2.14783e+02 3.48399e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61644e+04 -2.20234e+03 -2.59245e+05 6.11781e+02 -1.44168e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48576e+04 -8.93102e+04 6.21050e+04 2.93630e+02 1.58524e+02 Constr. rmsd 2.99203e-06 DD step 3963999 vol min/aver 0.272 load imb.: force 9.5% pme mesh/force 1.136 Step Time 3964000 7928.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40794e+03 2.37944e+04 1.79660e+04 1.93009e+02 3.55298e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60134e+04 -2.21214e+03 -2.59607e+05 6.08320e+02 -1.45283e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46741e+04 -9.06090e+04 6.21147e+04 2.92647e+02 2.20839e+02 Constr. rmsd 2.94325e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3964999 vol min/aver 0.276! load imb.: force 11.5% pme mesh/force 1.130 Step Time 3965000 7930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50115e+03 2.41227e+04 1.78685e+04 1.89185e+02 3.44410e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62576e+04 -2.17591e+03 -2.59071e+05 6.36438e+02 -1.44227e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44464e+04 -8.97809e+04 6.20784e+04 2.91428e+02 -1.67711e+01 Constr. rmsd 2.88365e-06 DD step 3965999 vol min/aver 0.319 load imb.: force 11.2% pme mesh/force 1.129 Step Time 3966000 7932.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56190e+03 2.38773e+04 1.80019e+04 1.87229e+02 3.55048e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62441e+04 -1.83328e+03 -2.59551e+05 6.13304e+02 -1.44349e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49365e+04 -8.94121e+04 6.21069e+04 2.94051e+02 -2.03162e+02 Constr. rmsd 2.93079e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3966999 vol min/aver 0.325! load imb.: force 10.6% pme mesh/force 1.147 Step Time 3967000 7934.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53583e+03 2.39491e+04 1.78706e+04 1.85018e+02 3.52217e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63729e+04 -2.34668e+03 -2.58813e+05 6.36906e+02 -1.44087e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52779e+04 -8.88091e+04 6.22477e+04 2.95879e+02 -1.70766e+01 Constr. rmsd 2.94687e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3967999 vol min/aver 0.330! load imb.: force 8.9% pme mesh/force 1.112 Step Time 3968000 7936.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58850e+03 2.42491e+04 1.79304e+04 1.67048e+02 3.58833e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62948e+04 -2.16816e+03 -2.59094e+05 6.15984e+02 -1.43828e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59550e+04 -8.78730e+04 6.22479e+04 2.99503e+02 3.10839e+02 Constr. rmsd 2.93059e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3968999 vol min/aver 0.347! load imb.: force 9.3% pme mesh/force 1.150 Step Time 3969000 7938.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.75750e+03 2.45296e+04 1.76795e+04 1.65611e+02 3.44017e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63083e+04 -2.12016e+03 -2.58933e+05 6.17840e+02 -1.43554e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51241e+04 -8.84304e+04 6.22962e+04 2.95056e+02 -3.13146e+02 Constr. rmsd 3.08315e-06 DD step 3969999 vol min/aver 0.351 load imb.: force 10.2% pme mesh/force 1.123 Step Time 3970000 7940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59262e+03 2.44614e+04 1.77956e+04 1.87673e+02 3.54363e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61639e+04 -2.10006e+03 -2.58844e+05 6.19393e+02 -1.43580e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55896e+04 -8.79901e+04 6.25622e+04 2.97547e+02 2.69366e+02 Constr. rmsd 2.98679e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3970999 vol min/aver 0.356! load imb.: force 10.4% pme mesh/force 1.215 Step Time 3971000 7942.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42119e+03 2.47062e+04 1.79558e+04 1.87461e+02 3.47556e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62783e+04 -2.28945e+03 -2.58100e+05 6.51878e+02 -1.42713e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49941e+04 -8.77194e+04 6.23945e+04 2.94360e+02 -1.62945e+02 Constr. rmsd 2.95630e-06 DD step 3971999 vol min/aver 0.346 load imb.: force 8.2% pme mesh/force 1.114 Step Time 3972000 7944.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41230e+03 2.40926e+04 1.78260e+04 2.26613e+02 3.44725e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62691e+04 -2.30151e+03 -2.58826e+05 5.97616e+02 -1.44256e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52967e+04 -8.89594e+04 6.23767e+04 2.95979e+02 -7.31454e+01 Constr. rmsd 3.03468e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3972999 vol min/aver 0.327! load imb.: force 10.2% pme mesh/force 1.159 Step Time 3973000 7946.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40270e+03 2.39894e+04 1.77597e+04 2.16843e+02 3.37952e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63892e+04 -2.26509e+03 -2.59024e+05 6.08323e+02 -1.44543e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51862e+04 -8.93571e+04 6.25697e+04 2.95388e+02 1.31687e+02 Constr. rmsd 3.03281e-06 DD step 3973999 vol min/aver 0.328 load imb.: force 8.0% pme mesh/force 1.121 Step Time 3974000 7948.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42091e+03 2.42892e+04 1.78984e+04 2.00869e+02 3.44634e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62749e+04 -2.35960e+03 -2.59079e+05 6.25773e+02 -1.44282e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51541e+04 -8.91277e+04 6.24246e+04 2.95216e+02 -3.14521e+02 Constr. rmsd 2.91360e-06 DD step 3974999 vol min/aver 0.317 load imb.: force 7.4% pme mesh/force 1.217 Step Time 3975000 7950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58611e+03 2.43311e+04 1.77570e+04 1.77804e+02 3.32320e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62693e+04 -1.90024e+03 -2.59628e+05 6.17801e+02 -1.44466e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54013e+04 -8.90650e+04 6.25016e+04 2.96540e+02 -4.39751e+02 Constr. rmsd 3.04588e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3975999 vol min/aver 0.342! load imb.: force 9.8% pme mesh/force 1.202 Step Time 3976000 7952.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49706e+03 2.44408e+04 1.78360e+04 1.73628e+02 3.41109e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61828e+04 -2.61402e+03 -2.58856e+05 5.86919e+02 -1.44342e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50690e+04 -8.92727e+04 6.27183e+04 2.94761e+02 -5.92211e+02 Constr. rmsd 3.05984e-06 DD step 3976999 vol min/aver 0.325 load imb.: force 13.9% pme mesh/force 1.145 Step Time 3977000 7954.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50186e+03 2.44873e+04 1.78494e+04 1.62437e+02 3.40880e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61397e+04 -2.37322e+03 -2.59452e+05 5.83276e+02 -1.44692e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53996e+04 -8.92925e+04 6.27262e+04 2.96531e+02 6.54983e+00 Constr. rmsd 2.97457e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3977999 vol min/aver 0.328! load imb.: force 9.4% pme mesh/force 1.142 Step Time 3978000 7956.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32449e+03 2.43780e+04 1.78900e+04 1.72877e+02 3.51179e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61907e+04 -2.44402e+03 -2.59182e+05 5.90238e+02 -1.44568e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49333e+04 -8.96349e+04 6.28711e+04 2.94035e+02 4.59316e+02 Constr. rmsd 3.07467e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3978999 vol min/aver 0.353! load imb.: force 10.4% pme mesh/force 1.143 Step Time 3979000 7958.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46742e+03 2.41486e+04 1.77534e+04 2.10214e+02 3.47761e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64549e+04 -2.24498e+03 -2.59656e+05 6.49923e+02 -1.44739e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52176e+04 -8.95211e+04 6.27711e+04 2.95557e+02 -2.06247e+02 Constr. rmsd 3.06308e-06 DD step 3979999 vol min/aver 0.361 load imb.: force 14.4% pme mesh/force 1.091 Step Time 3980000 7960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44994e+03 2.41757e+04 1.78602e+04 1.57193e+02 3.40486e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63196e+04 -1.87103e+03 -2.59693e+05 6.02184e+02 -1.44594e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55512e+04 -8.90432e+04 6.26937e+04 2.97342e+02 2.29054e+02 Constr. rmsd 3.03384e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3980999 vol min/aver 0.330! load imb.: force 9.6% pme mesh/force 1.201 Step Time 3981000 7962.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53776e+03 2.41220e+04 1.78103e+04 1.77878e+02 3.45646e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64298e+04 -2.12279e+03 -2.59805e+05 6.02318e+02 -1.44791e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51647e+04 -8.96263e+04 6.28693e+04 2.95273e+02 3.90328e+01 Constr. rmsd 3.00956e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3981999 vol min/aver 0.352! load imb.: force 9.0% pme mesh/force 1.166 Step Time 3982000 7964.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48648e+03 2.41537e+04 1.79985e+04 1.80853e+02 3.50489e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62472e+04 -1.90666e+03 -2.59457e+05 6.48705e+02 -1.44144e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50102e+04 -8.91337e+04 6.28553e+04 2.94446e+02 4.21770e+02 Constr. rmsd 3.05557e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3982999 vol min/aver 0.319! load imb.: force 11.4% pme mesh/force 1.162 Step Time 3983000 7966.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48222e+03 2.43518e+04 1.78374e+04 1.63728e+02 3.46252e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63240e+04 -2.16832e+03 -2.59074e+05 6.70461e+02 -1.43950e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44453e+04 -8.95047e+04 6.29507e+04 2.91422e+02 -9.62721e+01 Constr. rmsd 2.96519e-06 DD step 3983999 vol min/aver 0.321 load imb.: force 10.2% pme mesh/force 1.104 Step Time 3984000 7968.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52482e+03 2.44074e+04 1.78531e+04 2.08599e+02 3.49148e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63861e+04 -1.22066e+03 -2.61091e+05 6.45206e+02 -1.44795e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48159e+04 -8.99789e+04 6.29582e+04 2.93406e+02 2.24523e+02 Constr. rmsd 3.12323e-06 DD step 3984999 vol min/aver 0.346 load imb.: force 8.9% pme mesh/force 1.116 Step Time 3985000 7970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22521e+03 2.41204e+04 1.78458e+04 1.50372e+02 3.48426e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62755e+04 -2.05802e+03 -2.59610e+05 5.95819e+02 -1.44971e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55830e+04 -8.93877e+04 6.29325e+04 2.97512e+02 3.88762e+02 Constr. rmsd 3.06387e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3985999 vol min/aver 0.339! load imb.: force 8.0% pme mesh/force 1.109 Step Time 3986000 7972.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49489e+03 2.45099e+04 1.79109e+04 2.13288e+02 3.44833e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63510e+04 -2.28018e+03 -2.59446e+05 5.90129e+02 -1.44208e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55494e+04 -8.86583e+04 6.31712e+04 2.97333e+02 -2.95144e+01 Constr. rmsd 3.09471e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3986999 vol min/aver 0.360! load imb.: force 12.7% pme mesh/force 1.069 Step Time 3987000 7974.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40226e+03 2.46874e+04 1.78947e+04 1.73040e+02 3.23087e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61301e+04 -1.81987e+03 -2.59858e+05 6.27999e+02 -1.44532e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51371e+04 -8.93944e+04 6.32253e+04 2.95126e+02 -1.88589e+02 Constr. rmsd 2.91888e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3987999 vol min/aver 0.363! load imb.: force 10.6% pme mesh/force 1.134 Step Time 3988000 7976.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40019e+03 2.45221e+04 1.79878e+04 1.76182e+02 3.33207e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61735e+04 -2.02989e+03 -2.59209e+05 6.16867e+02 -1.44030e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52699e+04 -8.87605e+04 6.33317e+04 2.95836e+02 1.70278e+02 Constr. rmsd 3.00522e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 3988999 vol min/aver 0.357! load imb.: force 11.2% pme mesh/force 1.103 Step Time 3989000 7978.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28564e+03 2.45382e+04 1.78839e+04 2.31167e+02 3.45821e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63582e+04 -1.37458e+03 -2.60085e+05 6.03434e+02 -1.44101e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50329e+04 -8.90681e+04 6.33239e+04 2.94568e+02 4.82451e+02 Constr. rmsd 2.95012e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3989999 vol min/aver 0.351! load imb.: force 9.9% pme mesh/force 1.109 Step Time 3990000 7980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42145e+03 2.44359e+04 1.78202e+04 1.66938e+02 3.47023e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64483e+04 -1.97945e+03 -2.59230e+05 6.17750e+02 -1.43829e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54065e+04 -8.84227e+04 6.32444e+04 2.96567e+02 4.81803e+02 Constr. rmsd 3.05145e-06 DD step 3990999 vol min/aver 0.348 load imb.: force 9.7% pme mesh/force 1.091 Step Time 3991000 7982.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37689e+03 2.41459e+04 1.78518e+04 2.07438e+02 3.44183e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63734e+04 -2.56228e+03 -2.59764e+05 5.95798e+02 -1.45334e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45938e+04 -9.07398e+04 6.33289e+04 2.92217e+02 -6.32826e+01 Constr. rmsd 2.89002e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3991999 vol min/aver 0.337! load imb.: force 11.4% pme mesh/force 1.113 Step Time 3992000 7984.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68135e+03 2.44818e+04 1.77775e+04 1.80474e+02 3.29943e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61166e+04 -2.74606e+03 -2.59134e+05 6.14420e+02 -1.44728e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51686e+04 -8.95597e+04 6.33138e+04 2.95294e+02 -8.87359e+02 Constr. rmsd 2.89793e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3992999 vol min/aver 0.353! load imb.: force 8.9% pme mesh/force 1.119 Step Time 3993000 7986.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37203e+03 2.39359e+04 1.79305e+04 1.91139e+02 3.61047e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64376e+04 -2.36321e+03 -2.59417e+05 5.97082e+02 -1.44705e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60585e+04 -8.86468e+04 6.35618e+04 3.00057e+02 6.09237e+02 Constr. rmsd 2.96252e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3993999 vol min/aver 0.339! load imb.: force 12.7% pme mesh/force 1.171 Step Time 3994000 7988.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35596e+03 2.41480e+04 1.77341e+04 1.54168e+02 3.37514e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61903e+04 -2.27754e+03 -2.58916e+05 6.14155e+02 -1.44622e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52094e+04 -8.94127e+04 6.33298e+04 2.95513e+02 -1.18538e+02 Constr. rmsd 2.96442e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3994999 vol min/aver 0.319! load imb.: force 11.0% pme mesh/force 1.105 Step Time 3995000 7990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28391e+03 2.39093e+04 1.79045e+04 1.78447e+02 3.48380e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63141e+04 -2.59624e+03 -2.59294e+05 6.12100e+02 -1.45204e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52751e+04 -8.99293e+04 6.34247e+04 2.95864e+02 4.79758e+01 Constr. rmsd 2.98468e-06 DD step 3995999 vol min/aver 0.330 load imb.: force 10.1% pme mesh/force 1.131 Step Time 3996000 7992.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39339e+03 2.40706e+04 1.78999e+04 2.05442e+02 3.36371e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62194e+04 -2.06758e+03 -2.59898e+05 5.92825e+02 -1.45220e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48212e+04 -9.03989e+04 6.35147e+04 2.93435e+02 -2.51102e+02 Constr. rmsd 2.94284e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3996999 vol min/aver 0.350! load imb.: force 9.4% pme mesh/force 1.094 Step Time 3997000 7994.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51726e+03 2.44664e+04 1.80969e+04 2.09209e+02 3.51718e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62225e+04 -1.96076e+03 -2.59681e+05 5.80956e+02 -1.44032e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52931e+04 -8.87386e+04 6.34058e+04 2.95960e+02 -3.85751e+02 Constr. rmsd 2.93193e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3997999 vol min/aver 0.349! load imb.: force 11.0% pme mesh/force 1.091 Step Time 3998000 7996.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61190e+03 2.43936e+04 1.79742e+04 1.62199e+02 3.41202e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61141e+04 -2.56501e+03 -2.58763e+05 6.40749e+02 -1.44019e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58898e+04 -8.81290e+04 6.35962e+04 2.99154e+02 2.91375e+00 Constr. rmsd 2.96030e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3998999 vol min/aver 0.358! load imb.: force 9.2% pme mesh/force 1.115 Step Time 3999000 7998.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43164e+03 2.45020e+04 1.79623e+04 1.84746e+02 3.35691e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60212e+04 -1.97800e+03 -2.59241e+05 6.49278e+02 -1.44110e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50487e+04 -8.90618e+04 6.35648e+04 2.94652e+02 9.42707e+01 Constr. rmsd 2.97310e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3999999 vol min/aver 0.354! load imb.: force 9.6% pme mesh/force 1.092 Step Time 4000000 8000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51673e+03 2.43175e+04 1.79269e+04 2.12966e+02 3.58871e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61256e+04 -2.70468e+03 -2.58473e+05 6.51214e+02 -1.43838e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52182e+04 -8.86198e+04 6.36058e+04 2.95560e+02 1.21505e+01 Constr. rmsd 3.07694e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4000999 vol min/aver 0.341! load imb.: force 12.3% pme mesh/force 1.091 Step Time 4001000 8002.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26484e+03 2.41546e+04 1.78415e+04 2.08576e+02 3.48714e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63170e+04 -1.34170e+03 -2.59868e+05 6.65964e+02 -1.44270e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49174e+04 -8.93531e+04 6.35462e+04 2.93949e+02 4.58354e+02 Constr. rmsd 2.97770e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 4001999 vol min/aver 0.346! load imb.: force 9.6% pme mesh/force 1.154 Step Time 4002000 8004.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40045e+03 2.42243e+04 1.77861e+04 1.98056e+02 3.46676e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61244e+04 -1.96366e+03 -2.59970e+05 6.25105e+02 -1.45108e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48137e+04 -9.02948e+04 6.35988e+04 2.93394e+02 5.98381e+02 Constr. rmsd 2.89685e-06 DD step 4002999 vol min/aver 0.344 load imb.: force 8.3% pme mesh/force 1.146 Step Time 4003000 8006.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47004e+03 2.37522e+04 1.78157e+04 1.65195e+02 3.44805e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60112e+04 -1.22947e+03 -2.60980e+05 6.22662e+02 -1.45925e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47319e+04 -9.11928e+04 6.36711e+04 2.92956e+02 1.58286e+00 Constr. rmsd 2.94976e-06 DD step 4003999 vol min/aver 0.346 load imb.: force 9.5% pme mesh/force 1.140 Step Time 4004000 8008.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53784e+03 2.41642e+04 1.78907e+04 2.04346e+02 3.37243e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61239e+04 -2.41377e+03 -2.59107e+05 6.58542e+02 -1.44569e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53697e+04 -8.91991e+04 6.36636e+04 2.96371e+02 7.23700e+01 Constr. rmsd 3.00328e-06 DD step 4004999 vol min/aver 0.335 load imb.: force 12.7% pme mesh/force 1.111 Step Time 4005000 8010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52038e+03 2.46122e+04 1.78573e+04 1.71506e+02 3.31436e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61275e+04 -1.55137e+03 -2.59747e+05 6.38316e+02 -1.44056e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52960e+04 -8.87603e+04 6.39393e+04 2.95976e+02 -1.49939e+02 Constr. rmsd 2.90369e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4005999 vol min/aver 0.346! load imb.: force 11.1% pme mesh/force 1.124 Step Time 4006000 8012.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42383e+03 2.42543e+04 1.78943e+04 1.78520e+02 3.50748e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62260e+04 -1.08307e+03 -2.60436e+05 6.07257e+02 -1.44427e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47743e+04 -8.96526e+04 6.38026e+04 2.93184e+02 2.23401e+02 Constr. rmsd 2.92899e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 4006999 vol min/aver 0.341! load imb.: force 10.1% pme mesh/force 1.127 Step Time 4007000 8014.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35508e+03 2.44106e+04 1.79215e+04 1.66336e+02 3.44811e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59891e+04 -1.94776e+03 -2.59007e+05 5.99885e+02 -1.44064e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55231e+04 -8.85408e+04 6.38961e+04 2.97192e+02 3.63477e+02 Constr. rmsd 2.95770e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4007999 vol min/aver 0.338! load imb.: force 8.5% pme mesh/force 1.104 Step Time 4008000 8016.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41956e+03 2.43874e+04 1.79861e+04 1.67301e+02 3.53160e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59694e+04 -2.05677e+03 -2.58765e+05 6.03885e+02 -1.43756e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55083e+04 -8.82481e+04 6.38864e+04 2.97112e+02 5.04101e+01 Constr. rmsd 2.94109e-06 DD step 4008999 vol min/aver 0.317 load imb.: force 11.9% pme mesh/force 1.132 Step Time 4009000 8018.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46010e+03 2.39333e+04 1.79101e+04 1.26908e+02 3.49589e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60881e+04 -2.09742e+03 -2.59735e+05 6.43865e+02 -1.45175e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50680e+04 -9.01066e+04 6.39040e+04 2.94755e+02 -3.20833e+02 Constr. rmsd 3.04886e-06 DD step 4009999 vol min/aver 0.314 load imb.: force 9.2% pme mesh/force 1.145 Step Time 4010000 8020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41165e+03 2.43432e+04 1.79144e+04 2.06971e+02 3.46814e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59473e+04 -1.51486e+03 -2.59965e+05 6.36554e+02 -1.44551e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52143e+04 -8.93372e+04 6.38395e+04 2.95538e+02 8.00307e+02 Constr. rmsd 2.97783e-06 DD step 4010999 vol min/aver 0.365 load imb.: force 11.4% pme mesh/force 1.113 Step Time 4011000 8022.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40082e+03 2.42486e+04 1.79127e+04 1.76933e+02 3.34190e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60215e+04 -1.92297e+03 -2.59559e+05 6.33201e+02 -1.44746e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50685e+04 -8.96774e+04 6.39703e+04 2.94759e+02 -2.54523e+01 Constr. rmsd 3.05188e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4011999 vol min/aver 0.316! load imb.: force 11.2% pme mesh/force 1.096 Step Time 4012000 8024.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51264e+03 2.41320e+04 1.78213e+04 1.78076e+02 3.43604e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59604e+04 -2.06106e+03 -2.59063e+05 5.86828e+02 -1.44497e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54246e+04 -8.90723e+04 6.38981e+04 2.96664e+02 2.44347e+01 Constr. rmsd 2.91284e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4012999 vol min/aver 0.331! load imb.: force 14.5% pme mesh/force 1.084 Step Time 4013000 8026.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40229e+03 2.41879e+04 1.78283e+04 1.79636e+02 3.55153e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60910e+04 -1.55244e+03 -2.59369e+05 5.98602e+02 -1.44082e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58820e+04 -8.82003e+04 6.38640e+04 2.99112e+02 4.40511e+02 Constr. rmsd 3.11889e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4013999 vol min/aver 0.314! load imb.: force 9.2% pme mesh/force 1.120 Step Time 4014000 8028.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61304e+03 2.45185e+04 1.79425e+04 1.52240e+02 3.38837e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57991e+04 -2.40311e+03 -2.58702e+05 5.85980e+02 -1.44106e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53955e+04 -8.87100e+04 6.39014e+04 2.96509e+02 -1.03508e+03 Constr. rmsd 3.08648e-06 DD step 4014999 vol min/aver 0.343 load imb.: force 10.4% pme mesh/force 1.087 Step Time 4015000 8030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53489e+03 2.40733e+04 1.78235e+04 1.60012e+02 3.36005e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62350e+04 -2.46934e+03 -2.59575e+05 6.34985e+02 -1.45223e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51782e+04 -9.00444e+04 6.39709e+04 2.95345e+02 -4.23349e+02 Constr. rmsd 3.10141e-06 DD step 4015999 vol min/aver 0.346 load imb.: force 10.0% pme mesh/force 1.094 Step Time 4016000 8032.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49829e+03 2.42613e+04 1.79336e+04 1.91556e+02 3.51869e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63456e+04 -1.89602e+03 -2.59769e+05 6.16401e+02 -1.44300e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47920e+04 -8.95075e+04 6.40865e+04 2.93278e+02 -4.53003e+02 Constr. rmsd 2.84997e-06 DD step 4016999 vol min/aver 0.333 load imb.: force 10.3% pme mesh/force 1.112 Step Time 4017000 8034.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49805e+03 2.43763e+04 1.78428e+04 1.94516e+02 3.44613e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61885e+04 -2.06177e+03 -2.59100e+05 6.39193e+02 -1.43976e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48398e+04 -8.91367e+04 6.41056e+04 2.93534e+02 1.01462e+02 Constr. rmsd 2.94968e-06 DD step 4017999 vol min/aver 0.337 load imb.: force 10.9% pme mesh/force 1.119 Step Time 4018000 8036.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46908e+03 2.46023e+04 1.79281e+04 2.37126e+02 3.36599e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60132e+04 -2.08176e+03 -2.58973e+05 6.37859e+02 -1.43801e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46992e+04 -8.91022e+04 6.42424e+04 2.92781e+02 8.20740e+00 Constr. rmsd 2.91503e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4018999 vol min/aver 0.352! load imb.: force 12.9% pme mesh/force 1.103 Step Time 4019000 8038.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54987e+03 2.39151e+04 1.81095e+04 1.57178e+02 3.48959e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60168e+04 -2.00923e+03 -2.59315e+05 6.32205e+02 -1.44454e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45548e+04 -8.98996e+04 6.42170e+04 2.92009e+02 -2.69664e+02 Constr. rmsd 3.06140e-06 DD step 4019999 vol min/aver 0.341 load imb.: force 7.4% pme mesh/force 1.130 Step Time 4020000 8040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40467e+03 2.41599e+04 1.78511e+04 1.75688e+02 3.53944e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61486e+04 -1.75657e+03 -2.59611e+05 6.21412e+02 -1.44467e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49288e+04 -8.95383e+04 6.41564e+04 2.94010e+02 -3.74219e+02 Constr. rmsd 2.98649e-06 DD step 4020999 vol min/aver 0.337 load imb.: force 9.4% pme mesh/force 1.108 Step Time 4021000 8042.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65620e+03 2.45797e+04 1.76880e+04 1.97656e+02 3.41409e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61290e+04 -1.98037e+03 -2.58872e+05 5.95257e+02 -1.43592e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54452e+04 -8.81472e+04 6.43348e+04 2.96775e+02 -4.99243e+02 Constr. rmsd 3.00186e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 4021999 vol min/aver 0.346! load imb.: force 9.1% pme mesh/force 1.106 Step Time 4022000 8044.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44270e+03 2.40487e+04 1.78647e+04 1.65984e+02 3.50715e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62100e+04 -3.08657e+03 -2.57767e+05 5.89726e+02 -1.44025e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43380e+04 -8.96870e+04 6.43953e+04 2.90848e+02 -1.30147e+00 Constr. rmsd 3.01905e-06 DD step 4022999 vol min/aver 0.342 load imb.: force 8.6% pme mesh/force 1.115 Step Time 4023000 8046.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46289e+03 2.41509e+04 1.77393e+04 1.96464e+02 3.43944e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60475e+04 -1.80725e+03 -2.59554e+05 5.99084e+02 -1.44726e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54373e+04 -8.92889e+04 6.44138e+04 2.96732e+02 1.48536e+02 Constr. rmsd 2.98837e-06 DD step 4023999 vol min/aver 0.329 load imb.: force 8.2% pme mesh/force 1.117 Step Time 4024000 8048.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26264e+03 2.44796e+04 1.78664e+04 1.64784e+02 3.43057e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61808e+04 -2.75388e+03 -2.58245e+05 5.83884e+02 -1.44030e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56238e+04 -8.84064e+04 6.44002e+04 2.97731e+02 -4.08914e+01 Constr. rmsd 3.02267e-06 DD step 4024999 vol min/aver 0.335 load imb.: force 10.4% pme mesh/force 1.119 Step Time 4025000 8050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53741e+03 2.42729e+04 1.76716e+04 1.82832e+02 3.44315e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62729e+04 -2.21859e+03 -2.59254e+05 5.95918e+02 -1.44495e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53998e+04 -8.90956e+04 6.44809e+04 2.96532e+02 2.89848e+02 Constr. rmsd 3.08476e-06 DD step 4025999 vol min/aver 0.364 load imb.: force 10.5% pme mesh/force 1.114 Step Time 4026000 8052.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28391e+03 2.40645e+04 1.78317e+04 1.93917e+02 3.46455e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62855e+04 -2.16523e+03 -2.59699e+05 6.26397e+02 -1.45113e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53033e+04 -8.98100e+04 6.44825e+04 2.96015e+02 -3.75264e+01 Constr. rmsd 3.07539e-06 DD step 4026999 vol min/aver 0.341 load imb.: force 9.4% pme mesh/force 1.100 Step Time 4027000 8054.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36865e+03 2.37411e+04 1.77855e+04 2.14522e+02 3.57049e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60985e+04 -2.00793e+03 -2.59381e+05 6.19907e+02 -1.44990e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44384e+04 -9.05515e+04 6.43711e+04 2.91386e+02 8.41418e+01 Constr. rmsd 2.96100e-06 DD step 4027999 vol min/aver 0.343 load imb.: force 8.4% pme mesh/force 1.089 Step Time 4028000 8056.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33778e+03 2.42980e+04 1.78765e+04 2.47486e+02 3.43688e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57230e+04 -2.05553e+03 -2.58397e+05 6.24912e+02 -1.43908e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53729e+04 -8.85355e+04 6.45333e+04 2.96387e+02 2.93179e+02 Constr. rmsd 2.91539e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4028999 vol min/aver 0.342! load imb.: force 9.8% pme mesh/force 1.073 Step Time 4029000 8058.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48164e+03 2.42461e+04 1.79846e+04 1.48899e+02 3.58235e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58870e+04 -2.03129e+03 -2.58213e+05 5.91852e+02 -1.43322e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51399e+04 -8.81817e+04 6.44567e+04 2.95141e+02 3.25216e+02 Constr. rmsd 3.02961e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4029999 vol min/aver 0.344! load imb.: force 10.4% pme mesh/force 1.107 Step Time 4030000 8060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40929e+03 2.41454e+04 1.77557e+04 1.59966e+02 3.49558e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58627e+04 -2.57127e+03 -2.58047e+05 6.11105e+02 -1.44178e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49204e+04 -8.92581e+04 6.45909e+04 2.93965e+02 1.25544e+02 Constr. rmsd 3.03382e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4030999 vol min/aver 0.324! load imb.: force 12.0% pme mesh/force 1.107 Step Time 4031000 8062.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50957e+03 2.45017e+04 1.79360e+04 2.09400e+02 3.47035e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60573e+04 -1.51602e+03 -2.59386e+05 6.11551e+02 -1.43606e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52990e+04 -8.83075e+04 6.45802e+04 2.95992e+02 2.63344e+02 Constr. rmsd 2.99733e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4031999 vol min/aver 0.343! load imb.: force 9.8% pme mesh/force 1.087 Step Time 4032000 8064.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49020e+03 2.45642e+04 1.78411e+04 2.21548e+02 3.43389e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57672e+04 -2.34753e+03 -2.58951e+05 6.33035e+02 -1.44347e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50601e+04 -8.92874e+04 6.46030e+04 2.94713e+02 1.09800e+02 Constr. rmsd 3.14748e-06 DD step 4032999 vol min/aver 0.331 load imb.: force 8.3% pme mesh/force 1.070 Step Time 4033000 8066.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65268e+03 2.45489e+04 1.79284e+04 1.78132e+02 3.49634e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61085e+04 -2.05707e+03 -2.59292e+05 6.47064e+02 -1.43789e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56228e+04 -8.81659e+04 6.47550e+04 2.97725e+02 -1.57664e+02 Constr. rmsd 3.00539e-06 DD step 4033999 vol min/aver 0.318 load imb.: force 9.6% pme mesh/force 1.092 Step Time 4034000 8068.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41473e+03 2.43372e+04 1.79588e+04 1.55184e+02 3.40164e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58341e+04 -2.19302e+03 -2.58696e+05 6.30359e+02 -1.44157e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46786e+04 -8.94785e+04 6.47994e+04 2.92671e+02 -3.19046e+02 Constr. rmsd 2.92655e-06 DD step 4034999 vol min/aver 0.314 load imb.: force 13.7% pme mesh/force 1.087 Step Time 4035000 8070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43358e+03 2.44636e+04 1.77886e+04 1.97740e+02 3.50966e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61114e+04 -2.16537e+03 -2.58664e+05 6.60040e+02 -1.43665e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49853e+04 -8.86794e+04 6.48203e+04 2.94313e+02 3.59594e+02 Constr. rmsd 3.00844e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4035999 vol min/aver 0.303! load imb.: force 10.2% pme mesh/force 1.119 Step Time 4036000 8072.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63049e+03 2.45780e+04 1.79395e+04 1.93305e+02 3.46613e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60624e+04 -2.21872e+03 -2.58045e+05 6.43352e+02 -1.42750e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55854e+04 -8.71647e+04 6.48428e+04 2.97525e+02 1.16084e+02 Constr. rmsd 3.07144e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4036999 vol min/aver 0.322! load imb.: force 8.2% pme mesh/force 1.093 Step Time 4037000 8074.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50073e+03 2.46081e+04 1.79583e+04 2.06790e+02 3.59097e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61652e+04 -2.61057e+03 -2.58016e+05 6.39204e+02 -1.42957e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60199e+04 -8.69369e+04 6.50257e+04 2.99851e+02 4.07855e+02 Constr. rmsd 3.01375e-06 DD step 4037999 vol min/aver 0.295 load imb.: force 9.5% pme mesh/force 1.134 Step Time 4038000 8076.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57666e+03 2.47285e+04 1.78344e+04 1.96492e+02 3.44760e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57729e+04 -1.93156e+03 -2.58645e+05 6.51393e+02 -1.43369e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59545e+04 -8.74143e+04 6.49424e+04 2.99500e+02 1.77987e+02 Constr. rmsd 3.03761e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4038999 vol min/aver 0.299! load imb.: force 12.0% pme mesh/force 1.040 Step Time 4039000 8078.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36809e+03 2.41651e+04 1.77136e+04 2.15335e+02 3.44296e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58539e+04 -2.52083e+03 -2.58053e+05 6.08487e+02 -1.44206e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53440e+04 -8.88622e+04 6.49233e+04 2.96233e+02 5.50863e+01 Constr. rmsd 2.99651e-06 DD step 4039999 vol min/aver 0.295 load imb.: force 11.3% pme mesh/force 1.102 Step Time 4040000 8080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53609e+03 2.40819e+04 1.78201e+04 1.63536e+02 3.42083e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58013e+04 -2.61326e+03 -2.58403e+05 6.38588e+02 -1.44554e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56865e+04 -8.88672e+04 6.49404e+04 2.98066e+02 2.26482e+02 Constr. rmsd 3.01507e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 4040999 vol min/aver 0.341! load imb.: force 12.3% pme mesh/force 1.104 Step Time 4041000 8082.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36368e+03 2.44674e+04 1.78503e+04 1.84025e+02 3.35199e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58067e+04 -2.20694e+03 -2.59084e+05 6.20357e+02 -1.44647e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.39371e+04 -9.07098e+04 6.51418e+04 2.88702e+02 2.85871e+01 Constr. rmsd 2.88963e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4041999 vol min/aver 0.345! load imb.: force 9.2% pme mesh/force 1.099 Step Time 4042000 8084.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37045e+03 2.44876e+04 1.80138e+04 1.94524e+02 3.52229e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59774e+04 -2.72704e+03 -2.58723e+05 6.30334e+02 -1.44254e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50393e+04 -8.92143e+04 6.52228e+04 2.94602e+02 1.23234e+01 Constr. rmsd 3.12664e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4042999 vol min/aver 0.349! load imb.: force 11.7% pme mesh/force 1.073 Step Time 4043000 8086.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51865e+03 2.42235e+04 1.78561e+04 1.74436e+02 3.51298e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60767e+04 -2.74627e+03 -2.58560e+05 6.58060e+02 -1.44286e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55450e+04 -8.87409e+04 6.53380e+04 2.97309e+02 -9.03270e+01 Constr. rmsd 3.05220e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4043999 vol min/aver 0.366! load imb.: force 13.2% pme mesh/force 1.117 Step Time 4044000 8088.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48468e+03 2.44430e+04 1.77764e+04 1.49593e+02 3.40149e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59431e+04 -1.96232e+03 -2.59589e+05 6.28422e+02 -1.44725e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49679e+04 -8.97570e+04 6.53987e+04 2.94220e+02 -1.37793e+02 Constr. rmsd 2.94067e-06 DD step 4044999 vol min/aver 0.356 load imb.: force 9.8% pme mesh/force 1.089 Step Time 4045000 8090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40408e+03 2.44080e+04 1.79391e+04 1.67603e+02 3.48313e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60979e+04 -2.15462e+03 -2.59523e+05 6.33658e+02 -1.44544e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53128e+04 -8.92310e+04 6.53810e+04 2.96066e+02 4.74138e+02 Constr. rmsd 2.95488e-06 DD step 4045999 vol min/aver 0.336 load imb.: force 9.6% pme mesh/force 1.119 Step Time 4046000 8092.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36668e+03 2.43724e+04 1.75619e+04 1.71982e+02 3.35072e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60604e+04 -2.04547e+03 -2.59917e+05 6.87406e+02 -1.45391e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48149e+04 -9.05759e+04 6.54489e+04 2.93401e+02 4.66837e+02 Constr. rmsd 3.03785e-06 DD step 4046999 vol min/aver 0.313 load imb.: force 11.0% pme mesh/force 1.102 Step Time 4047000 8094.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67696e+03 2.44433e+04 1.78206e+04 1.99294e+02 3.47734e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61287e+04 -2.22447e+03 -2.59197e+05 6.24683e+02 -1.44051e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53825e+04 -8.86684e+04 6.55711e+04 2.96439e+02 -3.44317e+02 Constr. rmsd 2.97449e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4047999 vol min/aver 0.347! load imb.: force 11.0% pme mesh/force 1.123 Step Time 4048000 8096.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40367e+03 2.43799e+04 1.78451e+04 2.16930e+02 3.28555e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58684e+04 -1.98230e+03 -2.59391e+05 5.85112e+02 -1.44789e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51739e+04 -8.96150e+04 6.56261e+04 2.95322e+02 -5.48956e+01 Constr. rmsd 3.00974e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4048999 vol min/aver 0.317! load imb.: force 9.0% pme mesh/force 1.117 Step Time 4049000 8098.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53656e+03 2.49084e+04 1.79208e+04 2.26019e+02 3.54952e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62613e+04 -2.84808e+03 -2.58431e+05 6.31167e+02 -1.43245e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63064e+04 -8.69384e+04 6.56082e+04 3.01384e+02 -3.86935e+01 Constr. rmsd 3.20800e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4049999 vol min/aver 0.328! load imb.: force 10.2% pme mesh/force 1.097 Step Time 4050000 8100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52650e+03 2.44728e+04 1.77619e+04 1.95086e+02 3.40227e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58768e+04 -2.59255e+03 -2.58832e+05 6.44032e+02 -1.44545e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52694e+04 -8.92757e+04 6.55467e+04 2.95833e+02 -2.26230e+02 Constr. rmsd 3.03407e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4050999 vol min/aver 0.338! load imb.: force 9.1% pme mesh/force 1.117 Step Time 4051000 8102.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30561e+03 2.44426e+04 1.76289e+04 2.30421e+02 3.42002e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61561e+04 -1.72438e+03 -2.60620e+05 6.30756e+02 -1.45530e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53467e+04 -9.01829e+04 6.55780e+04 2.96247e+02 2.29138e+02 Constr. rmsd 3.08090e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4051999 vol min/aver 0.356! load imb.: force 23.8% pme mesh/force 1.001 Step Time 4052000 8104.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50623e+03 2.40646e+04 1.79501e+04 2.11807e+02 3.44542e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60764e+04 -1.98801e+03 -2.60234e+05 6.24225e+02 -1.45344e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44477e+04 -9.08960e+04 6.55495e+04 2.91436e+02 1.66362e+01 Constr. rmsd 2.99244e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4052999 vol min/aver 0.349! load imb.: force 10.1% pme mesh/force 1.181 Step Time 4053000 8106.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44427e+03 2.42050e+04 1.79399e+04 1.75668e+02 3.58260e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61296e+04 -2.15129e+03 -2.59879e+05 6.25089e+02 -1.44928e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50676e+04 -8.98606e+04 6.57584e+04 2.94753e+02 3.34479e+02 Constr. rmsd 3.02436e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4053999 vol min/aver 0.361! load imb.: force 10.5% pme mesh/force 1.111 Step Time 4054000 8108.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41507e+03 2.39276e+04 1.80784e+04 1.57993e+02 3.64413e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62926e+04 -3.11342e+03 -2.58288e+05 5.93193e+02 -1.44293e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52019e+04 -8.90907e+04 6.57077e+04 2.95472e+02 1.01895e+02 Constr. rmsd 3.10918e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4054999 vol min/aver 0.347! load imb.: force 10.8% pme mesh/force 1.120 Step Time 4055000 8110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48521e+03 2.43155e+04 1.80273e+04 1.71995e+02 3.45994e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62138e+04 -2.49634e+03 -2.59361e+05 6.29449e+02 -1.44555e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57769e+04 -8.87776e+04 6.58039e+04 2.98550e+02 -1.87731e+02 Constr. rmsd 2.90759e-06 DD step 4055999 vol min/aver 0.341 load imb.: force 8.1% pme mesh/force 1.198 Step Time 4056000 8112.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57486e+03 2.37465e+04 1.80279e+04 2.07986e+02 3.40851e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60577e+04 -2.39451e+03 -2.59662e+05 6.34828e+02 -1.45398e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56662e+04 -8.97319e+04 6.57408e+04 2.97957e+02 -3.42123e+01 Constr. rmsd 3.18504e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4056999 vol min/aver 0.307! load imb.: force 9.4% pme mesh/force 1.094 Step Time 4057000 8114.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71946e+03 2.41544e+04 1.78636e+04 1.97794e+02 3.36655e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61205e+04 -2.53160e+03 -2.58312e+05 6.37937e+02 -1.43783e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52068e+04 -8.85765e+04 6.58523e+04 2.95499e+02 3.08042e+02 Constr. rmsd 3.02397e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4057999 vol min/aver 0.313! load imb.: force 12.6% pme mesh/force 1.109 Step Time 4058000 8116.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62488e+03 2.45799e+04 1.79692e+04 1.88197e+02 3.49111e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62729e+04 -2.43145e+03 -2.59110e+05 6.49005e+02 -1.43766e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55520e+04 -8.82138e+04 6.59257e+04 2.97346e+02 -9.40425e+01 Constr. rmsd 3.12408e-06 DD step 4058999 vol min/aver 0.314 load imb.: force 12.2% pme mesh/force 1.113 Step Time 4059000 8118.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30665e+03 2.42984e+04 1.80176e+04 1.65798e+02 3.46433e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63804e+04 -2.45665e+03 -2.59805e+05 6.69633e+02 -1.44959e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48331e+04 -9.01258e+04 6.58689e+04 2.93498e+02 -3.79139e+02 Constr. rmsd 3.01627e-06 DD step 4059999 vol min/aver 0.332 load imb.: force 12.0% pme mesh/force 1.102 Step Time 4060000 8120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53561e+03 2.44929e+04 1.78886e+04 1.78118e+02 3.43910e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61885e+04 -2.21438e+03 -2.58953e+05 6.30364e+02 -1.43814e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42629e+04 -8.95513e+04 6.57355e+04 2.90446e+02 1.74487e+02 Constr. rmsd 3.02027e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4060999 vol min/aver 0.314! load imb.: force 9.5% pme mesh/force 1.165 Step Time 4061000 8122.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28490e+03 2.41995e+04 1.81710e+04 1.61260e+02 3.54714e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64301e+04 -2.57218e+03 -2.59139e+05 6.19942e+02 -1.44297e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58986e+04 -8.83985e+04 6.59323e+04 2.99201e+02 1.60183e+02 Constr. rmsd 2.96390e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4061999 vol min/aver 0.331! load imb.: force 9.8% pme mesh/force 1.151 Step Time 4062000 8124.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43487e+03 2.44998e+04 1.78791e+04 1.99395e+02 3.53731e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64220e+04 -2.76174e+03 -2.58463e+05 6.29250e+02 -1.43623e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53379e+04 -8.82847e+04 6.60215e+04 2.96200e+02 3.02923e+02 Constr. rmsd 3.13414e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4062999 vol min/aver 0.306! load imb.: force 13.0% pme mesh/force 1.108 Step Time 4063000 8126.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59981e+03 2.44144e+04 1.79852e+04 2.00459e+02 3.44627e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60591e+04 -2.46035e+03 -2.58772e+05 6.23240e+02 -1.43904e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51709e+04 -8.87331e+04 6.60447e+04 2.95306e+02 -2.94612e+02 Constr. rmsd 2.97987e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 4063999 vol min/aver 0.320! load imb.: force 11.5% pme mesh/force 1.140 Step Time 4064000 8128.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67784e+03 2.43297e+04 1.82034e+04 1.84426e+02 3.52861e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60442e+04 -2.53001e+03 -2.58907e+05 6.27780e+02 -1.43842e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53946e+04 -8.84470e+04 6.61932e+04 2.96504e+02 -1.44375e+02 Constr. rmsd 2.91331e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4064999 vol min/aver 0.311! load imb.: force 13.0% pme mesh/force 1.105 Step Time 4065000 8130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57505e+03 2.43373e+04 1.78800e+04 1.88408e+02 3.48501e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62546e+04 -2.55001e+03 -2.58461e+05 6.34971e+02 -1.43656e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53442e+04 -8.83117e+04 6.60770e+04 2.96234e+02 2.22584e+02 Constr. rmsd 3.11611e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4065999 vol min/aver 0.312! load imb.: force 8.9% pme mesh/force 1.180 Step Time 4066000 8132.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35825e+03 2.45147e+04 1.78861e+04 1.81636e+02 3.43261e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60835e+04 -1.67627e+03 -2.59790e+05 6.03756e+02 -1.44406e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55109e+04 -8.88952e+04 6.60216e+04 2.97126e+02 3.50990e+02 Constr. rmsd 3.11296e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4066999 vol min/aver 0.279! load imb.: force 13.2% pme mesh/force 1.121 Step Time 4067000 8134.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41712e+03 2.40179e+04 1.78429e+04 1.81735e+02 3.40492e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60978e+04 -2.31215e+03 -2.59548e+05 5.77581e+02 -1.45320e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45999e+04 -9.07203e+04 6.60748e+04 2.92250e+02 -1.66169e+02 Constr. rmsd 3.04563e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4067999 vol min/aver 0.291! load imb.: force 10.2% pme mesh/force 1.113 Step Time 4068000 8136.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36259e+03 2.39353e+04 1.77787e+04 1.96824e+02 3.32008e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61166e+04 -2.09887e+03 -2.59306e+05 6.40914e+02 -1.45054e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49742e+04 -9.00797e+04 6.60812e+04 2.94254e+02 -2.00581e+02 Constr. rmsd 3.14334e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4068999 vol min/aver 0.291! load imb.: force 12.1% pme mesh/force 1.127 Step Time 4069000 8138.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48074e+03 2.45761e+04 1.76713e+04 1.97736e+02 3.38442e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61801e+04 -2.95316e+03 -2.58398e+05 6.04989e+02 -1.44256e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49403e+04 -8.93155e+04 6.62247e+04 2.94072e+02 -2.85079e+01 Constr. rmsd 3.04317e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 4069999 vol min/aver 0.306! load imb.: force 9.9% pme mesh/force 1.078 Step Time 4070000 8140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46913e+03 2.43649e+04 1.78531e+04 1.84565e+02 3.48146e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61605e+04 -2.09490e+03 -2.59101e+05 6.49201e+02 -1.44033e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50381e+04 -8.89953e+04 6.63085e+04 2.94595e+02 8.75755e+00 Constr. rmsd 2.94138e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 4070999 vol min/aver 0.307! load imb.: force 10.1% pme mesh/force 1.136 Step Time 4071000 8142.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49284e+03 2.46160e+04 1.79050e+04 1.92377e+02 3.40609e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62294e+04 -2.41585e+03 -2.59089e+05 6.02991e+02 -1.44060e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52948e+04 -8.87650e+04 6.64637e+04 2.95970e+02 -2.50339e+02 Constr. rmsd 2.96093e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4071999 vol min/aver 0.309! load imb.: force 10.0% pme mesh/force 1.151 Step Time 4072000 8144.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54100e+03 2.41516e+04 1.78669e+04 2.39845e+02 3.58326e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63333e+04 -2.36772e+03 -2.59328e+05 6.27546e+02 -1.44352e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45234e+04 -8.98287e+04 6.65030e+04 2.91841e+02 2.11398e+02 Constr. rmsd 2.79672e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4072999 vol min/aver 0.335! load imb.: force 12.2% pme mesh/force 1.121 Step Time 4073000 8146.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43937e+03 2.41676e+04 1.78039e+04 1.30874e+02 3.52137e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63287e+04 -2.64143e+03 -2.59430e+05 6.25336e+02 -1.45055e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54075e+04 -8.96472e+04 6.64358e+04 2.96573e+02 -5.71577e+01 Constr. rmsd 3.01608e-06 DD step 4073999 vol min/aver 0.326 load imb.: force 10.4% pme mesh/force 1.136 Step Time 4074000 8148.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37920e+03 2.38264e+04 1.79575e+04 1.58146e+02 3.56943e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63992e+04 -1.79834e+03 -2.60128e+05 6.67746e+02 -1.44969e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47504e+04 -9.02187e+04 6.64340e+04 2.93056e+02 8.05172e+02 Constr. rmsd 2.88798e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4074999 vol min/aver 0.326! load imb.: force 11.3% pme mesh/force 1.152 Step Time 4075000 8150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48350e+03 2.41598e+04 1.79153e+04 1.91894e+02 3.36618e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60800e+04 -1.88399e+03 -2.59989e+05 6.07415e+02 -1.45069e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48674e+04 -9.02018e+04 6.64644e+04 2.93682e+02 4.22124e+01 Constr. rmsd 2.87264e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4075999 vol min/aver 0.327! load imb.: force 9.6% pme mesh/force 1.132 Step Time 4076000 8152.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54950e+03 2.39035e+04 1.78998e+04 1.92449e+02 3.56239e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64125e+04 -2.18414e+03 -2.59444e+05 6.02937e+02 -1.44505e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50060e+04 -8.94989e+04 6.65193e+04 2.94424e+02 2.17473e+02 Constr. rmsd 2.93673e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 4076999 vol min/aver 0.308! load imb.: force 13.2% pme mesh/force 1.057 Step Time 4077000 8154.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58365e+03 2.36975e+04 1.79936e+04 1.65505e+02 3.54218e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62967e+04 -2.32392e+03 -2.59116e+05 6.37599e+02 -1.44523e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60944e+04 -8.84283e+04 6.64653e+04 3.00250e+02 7.41775e+01 Constr. rmsd 2.90373e-06 DD step 4077999 vol min/aver 0.313 load imb.: force 10.5% pme mesh/force 1.104 Step Time 4078000 8156.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37521e+03 2.46550e+04 1.77366e+04 1.70996e+02 3.49638e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62272e+04 -2.65228e+03 -2.58221e+05 6.38677e+02 -1.43573e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56207e+04 -8.79526e+04 6.64811e+04 2.97714e+02 5.60023e+02 Constr. rmsd 3.08052e-06 DD step 4078999 vol min/aver 0.318 load imb.: force 11.2% pme mesh/force 1.123 Step Time 4079000 8158.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37561e+03 2.45254e+04 1.79501e+04 1.71856e+02 3.42934e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60461e+04 -1.76184e+03 -2.59311e+05 6.21602e+02 -1.43953e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59969e+04 -8.79561e+04 6.65388e+04 2.99728e+02 1.17619e+02 Constr. rmsd 3.02691e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4079999 vol min/aver 0.315! load imb.: force 16.6% pme mesh/force 1.116 Step Time 4080000 8160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52428e+03 2.39417e+04 1.78120e+04 2.35429e+02 3.43360e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61420e+04 -2.61280e+03 -2.58814e+05 6.07442e+02 -1.44730e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52055e+04 -8.95244e+04 6.65440e+04 2.95492e+02 -1.41642e+02 Constr. rmsd 2.94369e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4080999 vol min/aver 0.313! load imb.: force 11.3% pme mesh/force 1.082 Step Time 4081000 8162.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59827e+03 2.42481e+04 1.78625e+04 1.82259e+02 3.37633e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61207e+04 -3.01220e+03 -2.58260e+05 6.66060e+02 -1.44218e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63332e+04 -8.78851e+04 6.65598e+04 3.01528e+02 -4.08761e+02 Constr. rmsd 3.04368e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4081999 vol min/aver 0.320! load imb.: force 10.5% pme mesh/force 1.096 Step Time 4082000 8164.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58516e+03 2.44817e+04 1.79395e+04 1.59187e+02 3.43468e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59771e+04 -1.76931e+03 -2.59169e+05 6.20738e+02 -1.43740e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51708e+04 -8.85691e+04 6.65714e+04 2.95306e+02 1.69107e+02 Constr. rmsd 2.99126e-06 DD step 4082999 vol min/aver 0.297 load imb.: force 10.7% pme mesh/force 1.087 Step Time 4083000 8166.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59284e+03 2.42387e+04 1.79036e+04 1.81443e+02 3.43690e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59946e+04 -2.56747e+03 -2.58541e+05 6.53819e+02 -1.44107e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53279e+04 -8.87789e+04 6.67581e+04 2.96147e+02 -3.94724e+02 Constr. rmsd 2.93572e-06 DD step 4083999 vol min/aver 0.330 load imb.: force 9.3% pme mesh/force 1.118 Step Time 4084000 8168.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34545e+03 2.41062e+04 1.78037e+04 1.83595e+02 3.43515e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59241e+04 -2.11885e+03 -2.59711e+05 5.56090e+02 -1.45475e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53475e+04 -9.01276e+04 6.68706e+04 2.96252e+02 1.37439e+02 Constr. rmsd 3.09853e-06 DD step 4084999 vol min/aver 0.335 load imb.: force 11.1% pme mesh/force 1.099 Step Time 4085000 8170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58672e+03 2.43472e+04 1.78049e+04 1.93684e+02 3.55194e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60048e+04 -1.62437e+03 -2.59962e+05 6.74497e+02 -1.44423e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47471e+04 -8.96757e+04 6.69751e+04 2.93038e+02 5.50646e+02 Constr. rmsd 2.98323e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4085999 vol min/aver 0.333! load imb.: force 10.8% pme mesh/force 1.063 Step Time 4086000 8172.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36620e+03 2.45467e+04 1.79998e+04 1.79533e+02 3.46812e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63301e+04 -2.03135e+03 -2.59668e+05 6.77900e+02 -1.44131e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52720e+04 -8.88594e+04 6.69710e+04 2.95847e+02 1.79794e+02 Constr. rmsd 2.92667e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4086999 vol min/aver 0.338! load imb.: force 10.9% pme mesh/force 1.095 Step Time 4087000 8174.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48227e+03 2.39940e+04 1.78960e+04 2.25711e+02 3.43903e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61022e+04 -2.47678e+03 -2.58950e+05 6.47955e+02 -1.44640e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46610e+04 -8.99789e+04 6.70838e+04 2.92577e+02 -1.79145e+02 Constr. rmsd 3.04885e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4087999 vol min/aver 0.330! load imb.: force 12.0% pme mesh/force 1.070 Step Time 4088000 8176.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45059e+03 2.43262e+04 1.78517e+04 1.93864e+02 3.49221e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60317e+04 -2.11719e+03 -2.59294e+05 6.10193e+02 -1.44455e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53416e+04 -8.91133e+04 6.71079e+04 2.96220e+02 3.06569e+02 Constr. rmsd 3.08900e-06 DD step 4088999 vol min/aver 0.321 load imb.: force 10.6% pme mesh/force 1.142 Step Time 4089000 8178.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40284e+03 2.41259e+04 1.78653e+04 2.32066e+02 3.43165e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62572e+04 -2.51765e+03 -2.58445e+05 6.27894e+02 -1.44019e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53519e+04 -8.86675e+04 6.70009e+04 2.96275e+02 -1.81289e+02 Constr. rmsd 3.03793e-06 DD step 4089999 vol min/aver 0.303 load imb.: force 11.3% pme mesh/force 1.099 Step Time 4090000 8180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35687e+03 2.45401e+04 1.80367e+04 2.01792e+02 3.56066e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60007e+04 -2.34734e+03 -2.58622e+05 5.90318e+02 -1.43682e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51040e+04 -8.85783e+04 6.70132e+04 2.94948e+02 1.25383e+02 Constr. rmsd 2.95478e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4090999 vol min/aver 0.297! load imb.: force 12.6% pme mesh/force 1.117 Step Time 4091000 8182.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68490e+03 2.38461e+04 1.77646e+04 1.68013e+02 3.49019e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60050e+04 -2.05149e+03 -2.59689e+05 6.34343e+02 -1.45147e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55266e+04 -8.96205e+04 6.71666e+04 2.97210e+02 2.00497e+02 Constr. rmsd 3.04918e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4091999 vol min/aver 0.301! load imb.: force 9.7% pme mesh/force 1.101 Step Time 4092000 8184.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49256e+03 2.41016e+04 1.79458e+04 2.15091e+02 3.46704e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59408e+04 -2.26858e+03 -2.59189e+05 6.08547e+02 -1.44686e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52329e+04 -8.94529e+04 6.71222e+04 2.95638e+02 -2.79312e+02 Constr. rmsd 3.00849e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4092999 vol min/aver 0.283! load imb.: force 9.0% pme mesh/force 1.098 Step Time 4093000 8186.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32666e+03 2.38398e+04 1.78907e+04 1.55285e+02 3.47371e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60633e+04 -2.18485e+03 -2.59619e+05 6.15425e+02 -1.45439e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47313e+04 -9.07080e+04 6.72188e+04 2.92953e+02 1.14397e+02 Constr. rmsd 3.00190e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4093999 vol min/aver 0.285! load imb.: force 11.1% pme mesh/force 1.063 Step Time 4094000 8188.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54475e+03 2.43378e+04 1.78985e+04 2.30166e+02 3.53264e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62214e+04 -1.85230e+03 -2.59631e+05 6.45710e+02 -1.44072e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51527e+04 -8.89198e+04 6.72578e+04 2.95209e+02 -1.41360e+02 Constr. rmsd 2.94551e-06 DD step 4094999 vol min/aver 0.268 load imb.: force 10.5% pme mesh/force 1.133 Step Time 4095000 8190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54428e+03 2.41757e+04 1.78010e+04 1.87386e+02 3.42439e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62437e+04 -2.44245e+03 -2.59026e+05 6.32936e+02 -1.44459e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53858e+04 -8.90729e+04 6.71929e+04 2.96457e+02 -8.59419e+01 Constr. rmsd 3.02559e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4095999 vol min/aver 0.271! load imb.: force 12.5% pme mesh/force 1.091 Step Time 4096000 8192.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46275e+03 2.46055e+04 1.79021e+04 1.71388e+02 3.56912e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62648e+04 -2.19370e+03 -2.59124e+05 6.36520e+02 -1.43705e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52280e+04 -8.84770e+04 6.71676e+04 2.95612e+02 9.22638e+01 Constr. rmsd 2.93861e-06 DD step 4096999 vol min/aver 0.283 load imb.: force 10.0% pme mesh/force 1.082 Step Time 4097000 8194.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50369e+03 2.46064e+04 1.77981e+04 1.60076e+02 3.53723e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63576e+04 -2.71465e+03 -2.58260e+05 6.30011e+02 -1.43381e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56661e+04 -8.77153e+04 6.72332e+04 2.97957e+02 2.26657e+02 Constr. rmsd 3.10661e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4097999 vol min/aver 0.280! load imb.: force 11.3% pme mesh/force 1.076 Step Time 4098000 8196.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44502e+03 2.42655e+04 1.78238e+04 1.76995e+02 3.39889e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62178e+04 -1.89606e+03 -2.58789e+05 5.87931e+02 -1.43769e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58632e+04 -8.79062e+04 6.71914e+04 2.99012e+02 1.09115e+02 Constr. rmsd 3.05992e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4098999 vol min/aver 0.281! load imb.: force 11.2% pme mesh/force 1.146 Step Time 4099000 8198.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.73326e+03 2.42743e+04 1.80532e+04 1.53809e+02 3.46384e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61142e+04 -2.07222e+03 -2.59139e+05 6.26090e+02 -1.43792e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54006e+04 -8.83917e+04 6.73157e+04 2.96536e+02 -3.06287e+02 Constr. rmsd 3.05445e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4099999 vol min/aver 0.284! load imb.: force 10.7% pme mesh/force 1.079 Step Time 4100000 8200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37906e+03 2.42481e+04 1.80330e+04 2.19807e+02 3.56251e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62135e+04 -2.68973e+03 -2.59016e+05 6.23713e+02 -1.44426e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57906e+04 -8.86357e+04 6.74216e+04 2.98623e+02 1.42144e+02 Constr. rmsd 3.16640e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 4100999 vol min/aver 0.284! load imb.: force 10.8% pme mesh/force 1.091 Step Time 4101000 8202.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44027e+03 2.46765e+04 1.77118e+04 1.98128e+02 3.41167e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60445e+04 -2.16853e+03 -2.59305e+05 6.43471e+02 -1.44347e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58118e+04 -8.85357e+04 6.75691e+04 2.98737e+02 -1.24669e+02 Constr. rmsd 3.14006e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4101999 vol min/aver 0.279! load imb.: force 9.6% pme mesh/force 1.075 Step Time 4102000 8204.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63707e+03 2.43414e+04 1.77812e+04 1.86171e+02 3.42274e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61633e+04 -2.95023e+03 -2.58303e+05 6.06969e+02 -1.44114e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50075e+04 -8.91069e+04 6.76583e+04 2.94432e+02 -3.59508e+01 Constr. rmsd 2.92073e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4102999 vol min/aver 0.268! load imb.: force 10.6% pme mesh/force 1.085 Step Time 4103000 8206.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46854e+03 2.44057e+04 1.77691e+04 1.77055e+02 3.27308e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60192e+04 -2.47146e+03 -2.59430e+05 5.67394e+02 -1.45222e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52435e+04 -8.99783e+04 6.77655e+04 2.95695e+02 -3.68602e+02 Constr. rmsd 3.08507e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4103999 vol min/aver 0.275! load imb.: force 12.0% pme mesh/force 1.061 Step Time 4104000 8208.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55192e+03 2.42952e+04 1.79644e+04 1.94352e+02 3.40659e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61600e+04 -2.69508e+03 -2.59011e+05 5.68466e+02 -1.44565e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50704e+04 -8.94948e+04 6.77656e+04 2.94769e+02 -1.43456e+02 Constr. rmsd 2.96355e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4104999 vol min/aver 0.276! load imb.: force 11.2% pme mesh/force 1.109 Step Time 4105000 8210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51825e+03 2.45159e+04 1.77544e+04 1.65331e+02 3.46896e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60955e+04 -1.64029e+03 -2.59846e+05 6.60618e+02 -1.44307e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48662e+04 -8.94411e+04 6.75912e+04 2.93675e+02 2.32555e+02 Constr. rmsd 3.07608e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4105999 vol min/aver 0.277! load imb.: force 9.4% pme mesh/force 1.090 Step Time 4106000 8212.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60294e+03 2.44805e+04 1.78499e+04 2.11143e+02 3.49897e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62952e+04 -2.13712e+03 -2.59978e+05 5.98946e+02 -1.44577e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53546e+04 -8.92225e+04 6.74885e+04 2.96290e+02 3.88218e+02 Constr. rmsd 2.98660e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4106999 vol min/aver 0.280! load imb.: force 11.6% pme mesh/force 1.078 Step Time 4107000 8214.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48268e+03 2.44344e+04 1.78299e+04 2.05019e+02 3.43047e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60756e+04 -2.38333e+03 -2.58921e+05 6.11918e+02 -1.44234e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48933e+04 -8.93411e+04 6.75302e+04 2.93820e+02 -1.24455e+02 Constr. rmsd 3.01996e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4107999 vol min/aver 0.294! load imb.: force 13.4% pme mesh/force 1.096 Step Time 4108000 8216.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47365e+03 2.44784e+04 1.79269e+04 1.91877e+02 3.47129e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59267e+04 -2.12136e+03 -2.59153e+05 6.02616e+02 -1.44203e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54731e+04 -8.87301e+04 6.76212e+04 2.96924e+02 -1.50946e+00 Constr. rmsd 3.04607e-06 DD step 4108999 vol min/aver 0.269 load imb.: force 9.2% pme mesh/force 1.127 Step Time 4109000 8218.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40251e+03 2.41111e+04 1.80136e+04 2.35499e+02 3.53897e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58723e+04 -2.13150e+03 -2.59251e+05 6.06669e+02 -1.44602e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49761e+04 -8.96256e+04 6.76492e+04 2.94264e+02 2.51908e+02 Constr. rmsd 3.07264e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4109999 vol min/aver 0.260! load imb.: force 10.4% pme mesh/force 1.073 Step Time 4110000 8220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43438e+03 2.44794e+04 1.78243e+04 1.77134e+02 3.49284e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59303e+04 -2.85128e+03 -2.57911e+05 6.57425e+02 -1.43767e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56177e+04 -8.81493e+04 6.76382e+04 2.97698e+02 5.20806e+02 Constr. rmsd 3.14877e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4110999 vol min/aver 0.263! load imb.: force 9.6% pme mesh/force 1.094 Step Time 4111000 8222.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37001e+03 2.45051e+04 1.77119e+04 1.83263e+02 3.49592e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61252e+04 -2.77034e+03 -2.58662e+05 6.36219e+02 -1.44405e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54386e+04 -8.89664e+04 6.78427e+04 2.96739e+02 5.02819e+01 Constr. rmsd 3.16846e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4111999 vol min/aver 0.267! load imb.: force 8.5% pme mesh/force 1.121 Step Time 4112000 8224.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63625e+03 2.46099e+04 1.77716e+04 1.81135e+02 3.44544e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59979e+04 -2.13753e+03 -2.58976e+05 6.25356e+02 -1.43846e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47587e+04 -8.90871e+04 6.77628e+04 2.93100e+02 -3.65715e+02 Constr. rmsd 2.95549e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4112999 vol min/aver 0.265! load imb.: force 12.6% pme mesh/force 1.050 Step Time 4113000 8226.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59401e+03 2.36550e+04 1.77412e+04 1.78686e+02 3.38066e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61492e+04 -2.02801e+03 -2.59469e+05 6.31011e+02 -1.45167e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49811e+04 -9.01862e+04 6.79352e+04 2.94290e+02 3.66961e+02 Constr. rmsd 2.96362e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4113999 vol min/aver 0.276! load imb.: force 11.1% pme mesh/force 1.103 Step Time 4114000 8228.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44526e+03 2.43544e+04 1.77880e+04 1.98266e+02 3.37177e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59415e+04 -2.63850e+03 -2.58230e+05 6.32071e+02 -1.44137e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48477e+04 -8.92892e+04 6.79695e+04 2.93577e+02 -2.26859e+01 Constr. rmsd 2.95754e-06 DD step 4114999 vol min/aver 0.280 load imb.: force 10.5% pme mesh/force 1.099 Step Time 4115000 8230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36277e+03 2.44487e+04 1.79545e+04 1.98093e+02 3.49153e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60732e+04 -1.84214e+03 -2.59837e+05 6.04566e+02 -1.44546e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53941e+04 -8.91520e+04 6.79816e+04 2.96501e+02 3.25728e+02 Constr. rmsd 2.94138e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 4115999 vol min/aver 0.273! load imb.: force 16.5% pme mesh/force 1.024 Step Time 4116000 8232.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50305e+03 2.41066e+04 1.79031e+04 1.88452e+02 3.42425e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62526e+04 -1.95180e+03 -2.59468e+05 6.24635e+02 -1.44417e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54692e+04 -8.89475e+04 6.79694e+04 2.96903e+02 -1.20903e+02 Constr. rmsd 3.06045e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 4116999 vol min/aver 0.287! load imb.: force 11.0% pme mesh/force 1.065 Step Time 4117000 8234.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59687e+03 2.45871e+04 1.78167e+04 1.99946e+02 3.40560e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61376e+04 -2.33841e+03 -2.59493e+05 6.32989e+02 -1.44454e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60666e+04 -8.83876e+04 6.80836e+04 3.00101e+02 8.85248e+01 Constr. rmsd 2.99731e-06 DD step 4117999 vol min/aver 0.272 load imb.: force 9.9% pme mesh/force 1.094 Step Time 4118000 8236.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33753e+03 2.43647e+04 1.80513e+04 1.76665e+02 3.48658e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60481e+04 -2.54854e+03 -2.59360e+05 6.43360e+02 -1.44801e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55636e+04 -8.92370e+04 6.82148e+04 2.97409e+02 -1.03074e+02 Constr. rmsd 2.97584e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4118999 vol min/aver 0.305! load imb.: force 12.1% pme mesh/force 1.092 Step Time 4119000 8238.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44430e+03 2.43824e+04 1.79666e+04 1.68395e+02 3.41340e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61046e+04 -2.08881e+03 -2.59940e+05 6.34316e+02 -1.44915e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55720e+04 -8.93429e+04 6.82383e+04 2.97453e+02 -2.93036e+02 Constr. rmsd 2.98404e-06 DD step 4119999 vol min/aver 0.293 load imb.: force 10.6% pme mesh/force 1.100 Step Time 4120000 8240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49412e+03 2.42265e+04 1.77696e+04 1.59525e+02 3.49151e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60912e+04 -1.22844e+03 -2.61136e+05 6.53523e+02 -1.45478e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45701e+04 -9.09082e+04 6.83724e+04 2.92091e+02 7.59065e+02 Constr. rmsd 2.94503e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4120999 vol min/aver 0.312! load imb.: force 12.5% pme mesh/force 1.051 Step Time 4121000 8242.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60454e+03 2.44673e+04 1.77932e+04 1.62307e+02 3.43999e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60496e+04 -2.28350e+03 -2.59438e+05 5.97336e+02 -1.44608e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46861e+04 -8.99215e+04 6.83095e+04 2.92712e+02 -5.34711e+01 Constr. rmsd 2.89544e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4121999 vol min/aver 0.297! load imb.: force 11.2% pme mesh/force 1.114 Step Time 4122000 8244.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52104e+03 2.42331e+04 1.79752e+04 1.67117e+02 3.58045e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62708e+04 -1.89116e+03 -2.59521e+05 6.47869e+02 -1.44016e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53232e+04 -8.86930e+04 6.85163e+04 2.96121e+02 8.26350e+02 Constr. rmsd 2.97287e-06 DD step 4122999 vol min/aver 0.279 load imb.: force 10.7% pme mesh/force 1.119 Step Time 4123000 8246.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40562e+03 2.43289e+04 1.78489e+04 1.61686e+02 3.43474e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62543e+04 -2.58143e+03 -2.59082e+05 6.13262e+02 -1.44616e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51344e+04 -8.94814e+04 6.84326e+04 2.95111e+02 -3.05641e+01 Constr. rmsd 3.00754e-06 DD step 4123999 vol min/aver 0.254 load imb.: force 11.0% pme mesh/force 1.105 Step Time 4124000 8248.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33124e+03 2.42525e+04 1.78111e+04 1.78912e+02 3.46534e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64357e+04 -2.49368e+03 -2.59434e+05 6.35182e+02 -1.44817e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47893e+04 -9.00280e+04 6.84342e+04 2.93264e+02 -1.16027e+02 Constr. rmsd 2.97402e-06 DD step 4124999 vol min/aver 0.245 load imb.: force 11.5% pme mesh/force 1.127 Step Time 4125000 8250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47395e+03 2.40880e+04 1.79352e+04 2.02832e+02 3.47848e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64049e+04 -2.55736e+03 -2.59170e+05 6.32670e+02 -1.44511e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45441e+04 -8.99667e+04 6.84322e+04 2.91951e+02 7.34523e+01 Constr. rmsd 2.90315e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4125999 vol min/aver 0.251! load imb.: force 10.2% pme mesh/force 1.115 Step Time 4126000 8252.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41901e+03 2.39696e+04 1.80457e+04 1.61854e+02 3.48840e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62888e+04 -3.02829e+03 -2.59172e+05 6.43066e+02 -1.45184e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49155e+04 -9.02688e+04 6.85040e+04 2.93939e+02 -2.19581e+02 Constr. rmsd 3.05569e-06 DD step 4126999 vol min/aver 0.256 load imb.: force 8.8% pme mesh/force 1.092 Step Time 4127000 8254.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44041e+03 2.42784e+04 1.78256e+04 1.57148e+02 3.32019e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60927e+04 -2.15684e+03 -2.60067e+05 5.85927e+02 -1.45523e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50319e+04 -9.04913e+04 6.87066e+04 2.94562e+02 2.89915e+01 Constr. rmsd 2.93137e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4127999 vol min/aver 0.278! load imb.: force 10.9% pme mesh/force 1.135 Step Time 4128000 8256.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62971e+03 2.40678e+04 1.78968e+04 1.81650e+02 3.40646e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62989e+04 -2.84283e+03 -2.59490e+05 6.19208e+02 -1.45233e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52381e+04 -8.99946e+04 6.86185e+04 2.95666e+02 -2.10064e+02 Constr. rmsd 2.99398e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4128999 vol min/aver 0.262! load imb.: force 10.0% pme mesh/force 1.102 Step Time 4129000 8258.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39495e+03 2.47341e+04 1.78163e+04 1.75770e+02 3.43238e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63008e+04 -2.92218e+03 -2.58535e+05 6.51983e+02 -1.43951e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52825e+04 -8.86686e+04 6.85719e+04 2.95903e+02 -1.50444e+02 Constr. rmsd 3.03265e-06 DD step 4129999 vol min/aver 0.231 load imb.: force 12.4% pme mesh/force 1.112 Step Time 4130000 8260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35581e+03 2.41657e+04 1.79238e+04 2.24626e+02 3.53577e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64123e+04 -1.62051e+03 -2.60292e+05 6.18405e+02 -1.44676e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52735e+04 -8.94023e+04 6.84848e+04 2.95856e+02 5.17865e+02 Constr. rmsd 3.04893e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4130999 vol min/aver 0.244! load imb.: force 8.3% pme mesh/force 1.140 Step Time 4131000 8262.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42939e+03 2.41202e+04 1.80199e+04 1.51021e+02 3.52970e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61711e+04 -2.56236e+03 -2.59112e+05 6.11697e+02 -1.44641e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49093e+04 -8.97320e+04 6.85441e+04 2.93906e+02 3.28098e+02 Constr. rmsd 2.97307e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4131999 vol min/aver 0.255! load imb.: force 10.7% pme mesh/force 1.114 Step Time 4132000 8264.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63794e+03 2.37706e+04 1.77700e+04 2.12520e+02 3.37263e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62764e+04 -2.32526e+03 -2.59380e+05 6.31924e+02 -1.45033e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52964e+04 -8.97369e+04 6.86496e+04 2.95978e+02 1.03593e+01 Constr. rmsd 3.11874e-06 DD step 4132999 vol min/aver 0.264 load imb.: force 9.3% pme mesh/force 1.092 Step Time 4133000 8266.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55293e+03 2.41063e+04 1.79825e+04 1.98421e+02 3.53341e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61478e+04 -1.90585e+03 -2.59867e+05 6.36854e+02 -1.44615e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50475e+04 -8.95675e+04 6.86269e+04 2.94646e+02 2.94946e+02 Constr. rmsd 3.02746e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4133999 vol min/aver 0.253! load imb.: force 12.4% pme mesh/force 1.103 Step Time 4134000 8268.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52432e+03 2.43054e+04 1.79602e+04 1.51774e+02 3.41976e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60808e+04 -2.71092e+03 -2.59178e+05 6.78984e+02 -1.44768e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51578e+04 -8.96102e+04 6.86184e+04 2.95236e+02 -6.30857e+01 Constr. rmsd 3.04923e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4134999 vol min/aver 0.243! load imb.: force 11.0% pme mesh/force 1.110 Step Time 4135000 8270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36904e+03 2.40881e+04 1.78475e+04 1.80425e+02 3.30829e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61413e+04 -1.69189e+03 -2.59972e+05 5.94198e+02 -1.45135e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47979e+04 -9.03373e+04 6.85858e+04 2.93310e+02 1.10086e+02 Constr. rmsd 3.06477e-06 DD step 4135999 vol min/aver 0.277 load imb.: force 12.8% pme mesh/force 1.159 Step Time 4136000 8272.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47016e+03 2.43745e+04 1.78906e+04 1.87220e+02 3.38939e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61016e+04 -3.22848e+03 -2.58830e+05 6.12406e+02 -1.45033e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52376e+04 -8.97952e+04 6.85699e+04 2.95663e+02 -4.93759e+02 Constr. rmsd 3.16406e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4136999 vol min/aver 0.262! load imb.: force 9.7% pme mesh/force 1.118 Step Time 4137000 8274.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45073e+03 2.40690e+04 1.79559e+04 1.76146e+02 3.46854e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59024e+04 -1.98228e+03 -2.59291e+05 6.27203e+02 -1.44624e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52183e+04 -8.94054e+04 6.85666e+04 2.95560e+02 2.59958e+02 Constr. rmsd 3.03078e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4137999 vol min/aver 0.267! load imb.: force 12.4% pme mesh/force 1.067 Step Time 4138000 8276.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55143e+03 2.44924e+04 1.77905e+04 1.59771e+02 3.42534e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60277e+04 -2.77044e+03 -2.58526e+05 5.88153e+02 -1.44261e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49254e+04 -8.93355e+04 6.87547e+04 2.93992e+02 -1.83605e+02 Constr. rmsd 2.83533e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4138999 vol min/aver 0.281! load imb.: force 12.0% pme mesh/force 1.106 Step Time 4139000 8278.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50678e+03 2.41368e+04 1.79356e+04 1.82349e+02 3.34439e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61014e+04 -2.32604e+03 -2.59353e+05 6.28703e+02 -1.44843e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51481e+04 -8.96946e+04 6.88022e+04 2.95184e+02 -1.11895e+01 Constr. rmsd 2.91821e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4139999 vol min/aver 0.304! load imb.: force 11.3% pme mesh/force 1.126 Step Time 4140000 8280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48331e+03 2.42683e+04 1.78811e+04 2.15585e+02 3.47585e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62825e+04 -2.87687e+03 -2.58710e+05 6.36753e+02 -1.44344e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52310e+04 -8.91125e+04 6.88630e+04 2.95628e+02 -1.56992e+02 Constr. rmsd 2.92972e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4140999 vol min/aver 0.310! load imb.: force 12.7% pme mesh/force 1.094 Step Time 4141000 8282.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50909e+03 2.43096e+04 1.78387e+04 1.82208e+02 3.42722e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61757e+04 -1.72873e+03 -2.59653e+05 6.40582e+02 -1.44299e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47865e+04 -8.95126e+04 6.89279e+04 2.93249e+02 1.11431e+02 Constr. rmsd 3.00183e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4141999 vol min/aver 0.310! load imb.: force 11.2% pme mesh/force 1.129 Step Time 4142000 8284.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54952e+03 2.38806e+04 1.78057e+04 2.21116e+02 3.49002e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62867e+04 -1.66992e+03 -2.60328e+05 6.27151e+02 -1.45138e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50162e+04 -9.01214e+04 6.90350e+04 2.94478e+02 2.75774e+02 Constr. rmsd 2.98273e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4142999 vol min/aver 0.288! load imb.: force 12.8% pme mesh/force 1.068 Step Time 4143000 8286.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49282e+03 2.41266e+04 1.79450e+04 2.06154e+02 3.52940e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61959e+04 -2.51838e+03 -2.59135e+05 6.16204e+02 -1.44541e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51580e+04 -8.93831e+04 6.91241e+04 2.95237e+02 -1.59469e+02 Constr. rmsd 2.96921e-06 DD step 4143999 vol min/aver 0.283 load imb.: force 10.1% pme mesh/force 1.089 Step Time 4144000 8288.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51616e+03 2.39244e+04 1.79160e+04 1.68361e+02 3.46638e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61729e+04 -2.06818e+03 -2.59277e+05 5.99102e+02 -1.44582e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46972e+04 -8.98844e+04 6.90389e+04 2.92771e+02 6.08375e+02 Constr. rmsd 2.89707e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4144999 vol min/aver 0.295! load imb.: force 11.5% pme mesh/force 1.131 Step Time 4145000 8290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32166e+03 2.38441e+04 1.78624e+04 1.64882e+02 3.45890e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61310e+04 -2.19407e+03 -2.59309e+05 6.04709e+02 -1.45116e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56845e+04 -8.94313e+04 6.90243e+04 2.98056e+02 4.94851e+02 Constr. rmsd 3.05460e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4145999 vol min/aver 0.283! load imb.: force 11.3% pme mesh/force 1.075 Step Time 4146000 8292.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60071e+03 2.40645e+04 1.80223e+04 1.79851e+02 3.55930e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63335e+04 -2.82939e+03 -2.58302e+05 6.57173e+02 -1.43714e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53333e+04 -8.83805e+04 6.91395e+04 2.96176e+02 2.41367e+02 Constr. rmsd 3.16649e-06 DD step 4146999 vol min/aver 0.290 load imb.: force 9.0% pme mesh/force 1.128 Step Time 4147000 8294.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61185e+03 2.43247e+04 1.79337e+04 1.71865e+02 3.49848e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61552e+04 -2.51795e+03 -2.58741e+05 6.00702e+02 -1.43962e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49112e+04 -8.90510e+04 6.91281e+04 2.93916e+02 -2.76668e+02 Constr. rmsd 2.99284e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4147999 vol min/aver 0.285! load imb.: force 10.1% pme mesh/force 1.090 Step Time 4148000 8296.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59891e+03 2.45174e+04 1.78738e+04 1.99505e+02 3.40594e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61252e+04 -2.07224e+03 -2.59035e+05 5.61478e+02 -1.43825e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54480e+04 -8.83771e+04 6.91088e+04 2.96790e+02 -6.41353e+01 Constr. rmsd 2.98444e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4148999 vol min/aver 0.273! load imb.: force 9.7% pme mesh/force 1.102 Step Time 4149000 8298.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60869e+03 2.42548e+04 1.79655e+04 1.61236e+02 3.56982e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62466e+04 -2.47704e+03 -2.58661e+05 6.12273e+02 -1.43719e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47442e+04 -8.89745e+04 6.90296e+04 2.93022e+02 -1.50884e+02 Constr. rmsd 3.01400e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4149999 vol min/aver 0.274! load imb.: force 11.8% pme mesh/force 1.108 Step Time 4150000 8300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36967e+03 2.42341e+04 1.78363e+04 1.64503e+02 3.52584e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63990e+04 -2.09431e+03 -2.59666e+05 6.23256e+02 -1.44608e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54690e+04 -8.91389e+04 6.91023e+04 2.96902e+02 4.62396e+00 Constr. rmsd 3.01982e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4150999 vol min/aver 0.286! load imb.: force 10.2% pme mesh/force 1.117 Step Time 4151000 8302.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48276e+03 2.39000e+04 1.80943e+04 1.70270e+02 3.57726e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62339e+04 -2.94167e+03 -2.58425e+05 6.65277e+02 -1.44243e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54484e+04 -8.87943e+04 6.92679e+04 2.96792e+02 -2.81625e+02 Constr. rmsd 3.02223e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4151999 vol min/aver 0.282! load imb.: force 10.1% pme mesh/force 1.119 Step Time 4152000 8304.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43220e+03 2.43862e+04 1.79843e+04 1.71668e+02 3.44014e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61873e+04 -2.49320e+03 -2.58245e+05 6.39930e+02 -1.43497e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48802e+04 -8.86163e+04 6.93430e+04 2.93750e+02 2.16683e+02 Constr. rmsd 3.05648e-06 DD step 4152999 vol min/aver 0.281 load imb.: force 11.4% pme mesh/force 1.115 Step Time 4153000 8306.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41311e+03 2.44683e+04 1.80518e+04 1.76319e+02 3.47983e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61354e+04 -2.71288e+03 -2.59137e+05 6.03345e+02 -1.44522e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56979e+04 -8.88238e+04 6.93283e+04 2.98127e+02 5.48222e+01 Constr. rmsd 2.98901e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4153999 vol min/aver 0.294! load imb.: force 11.4% pme mesh/force 1.121 Step Time 4154000 8308.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58882e+03 2.41182e+04 1.80186e+04 1.65414e+02 3.55659e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61266e+04 -2.18985e+03 -2.58824e+05 6.18583e+02 -1.43821e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59442e+04 -8.78764e+04 6.95200e+04 2.99446e+02 2.91480e+02 Constr. rmsd 2.92094e-06 DD step 4154999 vol min/aver 0.285 load imb.: force 10.1% pme mesh/force 1.133 Step Time 4155000 8310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37645e+03 2.43999e+04 1.81920e+04 1.89678e+02 3.38496e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57559e+04 -2.60585e+03 -2.57811e+05 6.44097e+02 -1.43474e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52767e+04 -8.81976e+04 6.95120e+04 2.95873e+02 -1.25533e+02 Constr. rmsd 2.98895e-06 DD step 4155999 vol min/aver 0.288 load imb.: force 12.2% pme mesh/force 1.083 Step Time 4156000 8312.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62447e+03 2.42872e+04 1.80153e+04 1.67651e+02 3.52874e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55593e+04 -2.57665e+03 -2.58274e+05 6.65025e+02 -1.44002e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59473e+04 -8.80551e+04 6.95783e+04 2.99462e+02 -6.56218e+01 Constr. rmsd 2.99691e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4156999 vol min/aver 0.326! load imb.: force 13.4% pme mesh/force 1.092 Step Time 4157000 8314.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38243e+03 2.40419e+04 1.78954e+04 1.74921e+02 3.37203e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56810e+04 -2.59145e+03 -2.58851e+05 6.02782e+02 -1.45292e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48269e+04 -9.04648e+04 6.96852e+04 2.93465e+02 8.21183e+01 Constr. rmsd 2.90226e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4157999 vol min/aver 0.314! load imb.: force 10.9% pme mesh/force 1.067 Step Time 4158000 8316.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38037e+03 2.46118e+04 1.80508e+04 1.76256e+02 3.54528e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58823e+04 -2.84057e+03 -2.58474e+05 6.37994e+02 -1.44029e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56012e+04 -8.84280e+04 6.98445e+04 2.97610e+02 -2.94247e+02 Constr. rmsd 2.93574e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4158999 vol min/aver 0.300! load imb.: force 12.2% pme mesh/force 1.105 Step Time 4159000 8318.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48540e+03 2.45508e+04 1.79572e+04 1.83310e+02 3.41329e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56852e+04 -1.54827e+03 -2.59539e+05 6.24169e+02 -1.44188e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57180e+04 -8.84701e+04 6.98911e+04 2.98235e+02 5.22417e+02 Constr. rmsd 3.17170e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4159999 vol min/aver 0.323! load imb.: force 8.4% pme mesh/force 1.080 Step Time 4160000 8320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62745e+03 2.43534e+04 1.79462e+04 2.13469e+02 3.47124e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56649e+04 -2.38226e+03 -2.58711e+05 6.32430e+02 -1.44184e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58648e+04 -8.83195e+04 6.98049e+04 2.99020e+02 -1.42692e+01 Constr. rmsd 2.93879e-06 DD step 4160999 vol min/aver 0.311 load imb.: force 10.6% pme mesh/force 1.111 Step Time 4161000 8322.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55972e+03 2.44863e+04 1.80342e+04 1.76082e+02 3.38735e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56818e+04 -1.59625e+03 -2.59648e+05 5.94341e+02 -1.44325e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51193e+04 -8.92054e+04 6.97542e+04 2.95030e+02 -1.55711e+02 Constr. rmsd 3.08675e-06 DD step 4161999 vol min/aver 0.310 load imb.: force 11.6% pme mesh/force 1.088 Step Time 4162000 8324.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55407e+03 2.44147e+04 1.80623e+04 1.94350e+02 3.44741e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58133e+04 -2.34031e+03 -2.58810e+05 6.53732e+02 -1.44011e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51389e+04 -8.88718e+04 6.97584e+04 2.95135e+02 -1.60462e+02 Constr. rmsd 3.01198e-06 DD step 4162999 vol min/aver 0.290 load imb.: force 9.8% pme mesh/force 1.097 Step Time 4163000 8326.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41793e+03 2.43427e+04 1.80379e+04 1.98248e+02 3.57800e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61130e+04 -2.89165e+03 -2.58807e+05 6.09127e+02 -1.44402e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52810e+04 -8.91211e+04 6.98159e+04 2.95896e+02 3.27706e+02 Constr. rmsd 2.97857e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4163999 vol min/aver 0.280! load imb.: force 10.7% pme mesh/force 1.081 Step Time 4164000 8328.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45794e+03 2.41428e+04 1.78608e+04 2.00104e+02 3.52856e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58707e+04 -2.02393e+03 -2.59319e+05 6.37736e+02 -1.44644e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51212e+04 -8.95226e+04 6.98400e+04 2.95040e+02 2.62740e+02 Constr. rmsd 3.00313e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4164999 vol min/aver 0.320! load imb.: force 12.3% pme mesh/force 1.121 Step Time 4165000 8330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55682e+03 2.41008e+04 1.79131e+04 1.59583e+02 3.42901e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61602e+04 -1.91442e+03 -2.60267e+05 5.72985e+02 -1.45289e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47465e+04 -9.05422e+04 7.00419e+04 2.93035e+02 -1.84441e+01 Constr. rmsd 2.94441e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4165999 vol min/aver 0.313! load imb.: force 11.2% pme mesh/force 1.074 Step Time 4166000 8332.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56753e+03 2.40054e+04 1.79974e+04 1.84677e+02 3.43673e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60159e+04 -2.82434e+03 -2.58693e+05 6.29675e+02 -1.44680e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53140e+04 -8.93658e+04 7.01761e+04 2.96072e+02 -1.56658e+02 Constr. rmsd 2.96006e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4166999 vol min/aver 0.315! load imb.: force 8.7% pme mesh/force 1.094 Step Time 4167000 8334.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43686e+03 2.43971e+04 1.80235e+04 1.96986e+02 3.40215e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59156e+04 -2.79645e+03 -2.58778e+05 6.35078e+02 -1.44568e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54941e+04 -8.90736e+04 7.00816e+04 2.97036e+02 -2.42691e+02 Constr. rmsd 3.01936e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4167999 vol min/aver 0.296! load imb.: force 7.9% pme mesh/force 1.112 Step Time 4168000 8336.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49501e+03 2.40400e+04 1.80788e+04 1.73017e+02 3.58993e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59723e+04 -2.00946e+03 -2.58847e+05 6.27359e+02 -1.43880e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53865e+04 -8.84936e+04 6.99647e+04 2.96460e+02 3.54898e+02 Constr. rmsd 3.05433e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4168999 vol min/aver 0.287! load imb.: force 19.7% pme mesh/force 1.005 Step Time 4169000 8338.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35339e+03 2.40497e+04 1.80428e+04 1.98504e+02 3.55812e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60930e+04 -2.39707e+03 -2.59095e+05 6.09033e+02 -1.44587e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47120e+04 -8.98753e+04 7.00496e+04 2.92850e+02 3.15185e+02 Constr. rmsd 2.90323e-06 DD step 4169999 vol min/aver 0.309 load imb.: force 9.9% pme mesh/force 1.121 Step Time 4170000 8340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63192e+03 2.43672e+04 1.80812e+04 1.66751e+02 3.50708e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60025e+04 -2.28434e+03 -2.59071e+05 6.22671e+02 -1.43976e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45051e+04 -8.94704e+04 7.00178e+04 2.91743e+02 -4.33300e+01 Constr. rmsd 2.98021e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4170999 vol min/aver 0.294! load imb.: force 8.4% pme mesh/force 1.068 Step Time 4171000 8342.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50854e+03 2.42196e+04 1.80144e+04 2.10070e+02 3.58820e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61150e+04 -2.69786e+03 -2.58674e+05 6.08809e+02 -1.44107e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58009e+04 -8.83065e+04 7.01476e+04 2.98679e+02 1.96968e+01 Constr. rmsd 3.00073e-06 DD step 4171999 vol min/aver 0.306 load imb.: force 12.6% pme mesh/force 1.077 Step Time 4172000 8344.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51942e+03 2.41931e+04 1.79541e+04 2.09651e+02 3.47013e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60500e+04 -2.51984e+03 -2.58655e+05 6.44591e+02 -1.44134e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53342e+04 -8.87995e+04 7.01923e+04 2.96181e+02 -6.02393e+01 Constr. rmsd 2.93959e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4172999 vol min/aver 0.310! load imb.: force 13.2% pme mesh/force 1.135 Step Time 4173000 8346.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48180e+03 2.41457e+04 1.81174e+04 1.91654e+02 3.38362e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59085e+04 -2.36230e+03 -2.58371e+05 6.11407e+02 -1.43893e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53427e+04 -8.85507e+04 7.03140e+04 2.96226e+02 -1.46090e+02 Constr. rmsd 2.99877e-06 DD step 4173999 vol min/aver 0.332 load imb.: force 8.2% pme mesh/force 1.077 Step Time 4174000 8348.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44128e+03 2.44820e+04 1.79488e+04 1.91351e+02 3.48715e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60967e+04 -2.72445e+03 -2.58559e+05 5.89756e+02 -1.44047e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58048e+04 -8.82418e+04 7.02121e+04 2.98699e+02 5.84897e+00 Constr. rmsd 2.92317e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4174999 vol min/aver 0.330! load imb.: force 10.3% pme mesh/force 1.060 Step Time 4175000 8350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42032e+03 2.43442e+04 1.79573e+04 2.10482e+02 3.46088e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60390e+04 -2.59118e+03 -2.58603e+05 5.97138e+02 -1.44165e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55987e+04 -8.85662e+04 7.02187e+04 2.97596e+02 -4.48168e+01 Constr. rmsd 2.99620e-06 DD step 4175999 vol min/aver 0.344 load imb.: force 9.2% pme mesh/force 1.125 Step Time 4176000 8352.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30420e+03 2.43416e+04 1.81095e+04 2.07382e+02 3.53108e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60270e+04 -2.91243e+03 -2.58477e+05 6.17812e+02 -1.44250e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57492e+04 -8.85011e+04 7.03871e+04 2.98402e+02 3.97200e+02 Constr. rmsd 3.13063e-06 DD step 4176999 vol min/aver 0.340 load imb.: force 11.1% pme mesh/force 1.111 Step Time 4177000 8354.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61852e+03 2.45927e+04 1.80937e+04 1.93431e+02 3.47774e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59208e+04 -2.33968e+03 -2.57949e+05 6.59640e+02 -1.42732e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52678e+04 -8.74646e+04 7.03459e+04 2.95825e+02 -2.55845e+02 Constr. rmsd 3.01238e-06 DD step 4177999 vol min/aver 0.336 load imb.: force 8.0% pme mesh/force 1.151 Step Time 4178000 8356.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56232e+03 2.45481e+04 1.82229e+04 1.67094e+02 3.45925e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58756e+04 -2.51506e+03 -2.58327e+05 6.45572e+02 -1.43361e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54578e+04 -8.79032e+04 7.03020e+04 2.96842e+02 -3.27468e+02 Constr. rmsd 2.98660e-06 DD step 4178999 vol min/aver 0.320 load imb.: force 11.3% pme mesh/force 1.101 Step Time 4179000 8358.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51743e+03 2.42133e+04 1.79740e+04 2.00698e+02 3.41920e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59320e+04 -1.93440e+03 -2.59358e+05 6.44012e+02 -1.44391e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58322e+04 -8.85592e+04 7.03717e+04 2.98846e+02 1.26479e+01 Constr. rmsd 2.91970e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4179999 vol min/aver 0.323! load imb.: force 8.9% pme mesh/force 1.118 Step Time 4180000 8360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37754e+03 2.39014e+04 1.80305e+04 2.07422e+02 3.50953e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60194e+04 -2.63256e+03 -2.58942e+05 6.17353e+02 -1.44912e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51648e+04 -8.97468e+04 7.03772e+04 2.95274e+02 1.02776e+02 Constr. rmsd 3.08968e-06 DD step 4180999 vol min/aver 0.320 load imb.: force 9.5% pme mesh/force 1.173 Step Time 4181000 8362.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55568e+03 2.46771e+04 1.80627e+04 1.95751e+02 3.50378e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56528e+04 -2.68506e+03 -2.58485e+05 6.39875e+02 -1.43882e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53854e+04 -8.84965e+04 7.04849e+04 2.96454e+02 -2.60078e+02 Constr. rmsd 2.97708e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4181999 vol min/aver 0.313! load imb.: force 13.6% pme mesh/force 1.111 Step Time 4182000 8364.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43303e+03 2.41616e+04 1.78884e+04 1.43646e+02 3.48435e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60938e+04 -2.96169e+03 -2.58534e+05 6.02547e+02 -1.44689e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52497e+04 -8.94391e+04 7.05724e+04 2.95728e+02 -1.96036e+02 Constr. rmsd 2.96017e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4182999 vol min/aver 0.307! load imb.: force 10.3% pme mesh/force 1.233 Step Time 4183000 8366.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53036e+03 2.43511e+04 1.78515e+04 1.49198e+02 3.36285e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56957e+04 -2.78340e+03 -2.58739e+05 6.28391e+02 -1.44953e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52175e+04 -8.97357e+04 7.07994e+04 2.95556e+02 -2.48489e+02 Constr. rmsd 2.95885e-06 DD step 4183999 vol min/aver 0.303 load imb.: force 9.4% pme mesh/force 1.094 Step Time 4184000 8368.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47135e+03 2.42706e+04 1.78810e+04 1.82909e+02 3.45506e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58967e+04 -3.52480e+03 -2.58158e+05 6.56123e+02 -1.44869e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52605e+04 -8.96088e+04 7.05877e+04 2.95786e+02 -8.26167e+02 Constr. rmsd 3.04241e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4184999 vol min/aver 0.316! load imb.: force 9.6% pme mesh/force 1.116 Step Time 4185000 8370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49430e+03 2.38954e+04 1.78450e+04 1.83737e+02 3.43790e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59625e+04 -2.31630e+03 -2.59059e+05 6.80438e+02 -1.44876e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46465e+04 -9.02300e+04 7.06655e+04 2.92499e+02 8.45953e+01 Constr. rmsd 3.00904e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4185999 vol min/aver 0.320! load imb.: force 9.8% pme mesh/force 1.130 Step Time 4186000 8372.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59669e+03 2.37758e+04 1.80431e+04 1.92238e+02 3.45339e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57310e+04 -2.62225e+03 -2.58498e+05 6.29179e+02 -1.44699e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51466e+04 -8.95520e+04 7.06403e+04 2.95176e+02 -1.63779e+02 Constr. rmsd 2.95922e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4186999 vol min/aver 0.297! load imb.: force 10.3% pme mesh/force 1.096 Step Time 4187000 8374.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53740e+03 2.42261e+04 1.80743e+04 1.89375e+02 3.36495e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59241e+04 -2.47356e+03 -2.58587e+05 6.95148e+02 -1.44049e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55288e+04 -8.85199e+04 7.06432e+04 2.97222e+02 -4.38437e+02 Constr. rmsd 3.07169e-06 DD step 4187999 vol min/aver 0.300 load imb.: force 12.8% pme mesh/force 1.117 Step Time 4188000 8376.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52314e+03 2.41063e+04 1.78616e+04 2.38742e+02 3.46805e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60567e+04 -2.68378e+03 -2.58668e+05 6.09452e+02 -1.44488e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47158e+04 -8.97723e+04 7.07602e+04 2.92870e+02 -3.36153e+01 Constr. rmsd 2.82988e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4188999 vol min/aver 0.313! load imb.: force 12.8% pme mesh/force 1.213 Step Time 4189000 8378.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27731e+03 2.41983e+04 1.78872e+04 2.19472e+02 3.37245e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59661e+04 -2.81137e+03 -2.58829e+05 6.17747e+02 -1.45102e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53374e+04 -8.97642e+04 7.08337e+04 2.96197e+02 2.23034e+02 Constr. rmsd 3.00624e-06 DD step 4189999 vol min/aver 0.308 load imb.: force 14.8% pme mesh/force 1.085 Step Time 4190000 8380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46890e+03 2.44577e+04 1.80820e+04 1.61235e+02 3.52887e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58196e+04 -2.26015e+03 -2.58843e+05 6.51852e+02 -1.43933e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48179e+04 -8.91152e+04 7.10218e+04 2.93417e+02 3.65708e+02 Constr. rmsd 2.91793e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4190999 vol min/aver 0.313! load imb.: force 9.6% pme mesh/force 1.146 Step Time 4191000 8382.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41140e+03 2.45625e+04 1.79083e+04 1.97407e+02 3.33206e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57423e+04 -2.65109e+03 -2.58935e+05 6.08263e+02 -1.44824e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55906e+04 -8.92330e+04 7.09386e+04 2.97553e+02 -1.57113e+02 Constr. rmsd 2.95222e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4191999 vol min/aver 0.314! load imb.: force 11.8% pme mesh/force 1.131 Step Time 4192000 8384.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43198e+03 2.47291e+04 1.79106e+04 2.03295e+02 3.63237e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59754e+04 -2.42337e+03 -2.58439e+05 6.51024e+02 -1.43328e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56358e+04 -8.76926e+04 7.09133e+04 2.97795e+02 5.28130e+02 Constr. rmsd 3.22526e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4192999 vol min/aver 0.307! load imb.: force 10.9% pme mesh/force 1.112 Step Time 4193000 8386.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37388e+03 2.45910e+04 1.77697e+04 1.57453e+02 3.54532e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57979e+04 -2.32148e+03 -2.59126e+05 6.24527e+02 -1.44587e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58918e+04 -8.86956e+04 7.10190e+04 2.99165e+02 -1.43173e+02 Constr. rmsd 2.97421e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4193999 vol min/aver 0.318! load imb.: force 9.7% pme mesh/force 1.151 Step Time 4194000 8388.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57407e+03 2.43675e+04 1.79197e+04 1.74256e+02 3.49000e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60459e+04 -2.22557e+03 -2.59477e+05 6.51584e+02 -1.44480e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60364e+04 -8.84436e+04 7.11335e+04 2.99939e+02 -2.07423e+02 Constr. rmsd 3.09449e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4194999 vol min/aver 0.316! load imb.: force 10.8% pme mesh/force 1.107 Step Time 4195000 8390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46316e+03 2.44851e+04 1.80818e+04 1.70223e+02 3.50715e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59735e+04 -2.92644e+03 -2.57994e+05 5.93530e+02 -1.43646e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56098e+04 -8.80359e+04 7.11529e+04 2.97655e+02 -7.33652e+00 Constr. rmsd 3.04398e-06 DD step 4195999 vol min/aver 0.310 load imb.: force 11.2% pme mesh/force 1.131 Step Time 4196000 8392.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62001e+03 2.42656e+04 1.80048e+04 1.72016e+02 3.32982e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59947e+04 -2.05079e+03 -2.58747e+05 6.12610e+02 -1.43798e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56772e+04 -8.81206e+04 7.11021e+04 2.98016e+02 2.90833e+02 Constr. rmsd 3.09605e-06 DD step 4196999 vol min/aver 0.310 load imb.: force 13.1% pme mesh/force 1.065 Step Time 4197000 8394.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40255e+03 2.44109e+04 1.79779e+04 2.04403e+02 3.54858e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59966e+04 -2.75113e+03 -2.58200e+05 6.12228e+02 -1.43798e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50754e+04 -8.87228e+04 7.11385e+04 2.94795e+02 1.74477e+02 Constr. rmsd 3.02553e-06 DD step 4197999 vol min/aver 0.318 load imb.: force 8.6% pme mesh/force 1.153 Step Time 4198000 8396.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58270e+03 2.41266e+04 1.78102e+04 2.14954e+02 3.57020e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61067e+04 -2.00778e+03 -2.59873e+05 6.30408e+02 -1.44839e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54932e+04 -8.93455e+04 7.11417e+04 2.97031e+02 -1.92485e+01 Constr. rmsd 2.88755e-06 DD step 4198999 vol min/aver 0.317 load imb.: force 12.2% pme mesh/force 1.135 Step Time 4199000 8398.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44892e+03 2.43128e+04 1.78318e+04 1.91655e+02 3.34750e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60019e+04 -1.89756e+03 -2.59091e+05 6.00469e+02 -1.44253e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53469e+04 -8.89063e+04 7.11767e+04 2.96248e+02 5.31088e+01 Constr. rmsd 3.10074e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4199999 vol min/aver 0.317! load imb.: force 10.7% pme mesh/force 1.094 Step Time 4200000 8400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51758e+03 2.41617e+04 1.79485e+04 1.82627e+02 3.44826e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61939e+04 -2.28430e+03 -2.59195e+05 6.21721e+02 -1.44405e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52530e+04 -8.91524e+04 7.12671e+04 2.95746e+02 4.74409e+02 Constr. rmsd 3.09582e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4200999 vol min/aver 0.303! load imb.: force 11.5% pme mesh/force 1.097 Step Time 4201000 8402.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41860e+03 2.44090e+04 1.79237e+04 1.79533e+02 3.47538e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60481e+04 -2.03032e+03 -2.59596e+05 6.24470e+02 -1.44547e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56395e+04 -8.89079e+04 7.12585e+04 2.97815e+02 -1.58751e+02 Constr. rmsd 2.97972e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4201999 vol min/aver 0.279! load imb.: force 13.3% pme mesh/force 1.144 Step Time 4202000 8404.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40476e+03 2.44083e+04 1.79058e+04 1.46565e+02 3.43304e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59170e+04 -1.95235e+03 -2.58946e+05 6.18434e+02 -1.44065e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52745e+04 -8.87901e+04 7.11866e+04 2.95861e+02 1.14711e+02 Constr. rmsd 2.98369e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4202999 vol min/aver 0.293! load imb.: force 8.9% pme mesh/force 1.162 Step Time 4203000 8406.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39292e+03 2.41518e+04 1.80330e+04 1.74074e+02 3.39602e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58652e+04 -2.48070e+03 -2.58834e+05 6.14268e+02 -1.44688e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41064e+04 -9.05811e+04 7.13828e+04 2.89609e+02 -4.39206e+02 Constr. rmsd 2.89087e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4203999 vol min/aver 0.306! load imb.: force 10.6% pme mesh/force 1.135 Step Time 4204000 8408.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50930e+03 2.42995e+04 1.79565e+04 1.80804e+02 3.46989e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61791e+04 -1.93840e+03 -2.59247e+05 5.95926e+02 -1.43994e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56133e+04 -8.83808e+04 7.13997e+04 2.97674e+02 2.09410e+02 Constr. rmsd 2.96122e-06 DD step 4204999 vol min/aver 0.294 load imb.: force 12.1% pme mesh/force 1.151 Step Time 4205000 8410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44703e+03 2.40365e+04 1.79127e+04 1.72218e+02 3.39271e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59331e+04 -2.59443e+03 -2.58798e+05 6.42357e+02 -1.44856e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55219e+04 -8.93337e+04 7.14849e+04 2.97185e+02 -1.28030e+02 Constr. rmsd 3.03061e-06 DD step 4205999 vol min/aver 0.292 load imb.: force 9.7% pme mesh/force 1.115 Step Time 4206000 8412.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55273e+03 2.40930e+04 1.77786e+04 1.72580e+02 3.46465e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60344e+04 -2.19938e+03 -2.58716e+05 6.11977e+02 -1.44207e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46508e+04 -8.95565e+04 7.14597e+04 2.92523e+02 1.81470e+02 Constr. rmsd 3.17410e-06 DD step 4206999 vol min/aver 0.303 load imb.: force 10.9% pme mesh/force 1.144 Step Time 4207000 8414.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35592e+03 2.40465e+04 1.77273e+04 1.51424e+02 3.37963e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58280e+04 -1.87269e+03 -2.59471e+05 6.19024e+02 -1.45236e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49731e+04 -9.02631e+04 7.15260e+04 2.94248e+02 3.48561e+02 Constr. rmsd 3.03521e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4207999 vol min/aver 0.325! load imb.: force 10.3% pme mesh/force 1.167 Step Time 4208000 8416.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28405e+03 2.41615e+04 1.78452e+04 2.15822e+02 3.60119e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63012e+04 -2.26679e+03 -2.58927e+05 6.14308e+02 -1.44171e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52258e+04 -8.89448e+04 7.14734e+04 2.95600e+02 6.71898e+02 Constr. rmsd 2.91736e-06 DD step 4208999 vol min/aver 0.311 load imb.: force 16.1% pme mesh/force 1.184 Step Time 4209000 8418.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58825e+03 2.43032e+04 1.78482e+04 1.91887e+02 3.40847e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60540e+04 -2.47777e+03 -2.59306e+05 6.11548e+02 -1.44779e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43521e+04 -9.04266e+04 7.14896e+04 2.90924e+02 -3.84602e+02 Constr. rmsd 3.05282e-06 DD step 4209999 vol min/aver 0.312 load imb.: force 11.4% pme mesh/force 1.132 Step Time 4210000 8420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50746e+03 2.42710e+04 1.78456e+04 1.78687e+02 3.39428e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62326e+04 -2.10273e+03 -2.59739e+05 6.36881e+02 -1.44776e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43483e+04 -9.04273e+04 7.16191e+04 2.90903e+02 -5.26574e+02 Constr. rmsd 2.96380e-06 DD step 4210999 vol min/aver 0.309 load imb.: force 12.4% pme mesh/force 1.144 Step Time 4211000 8422.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46269e+03 2.40031e+04 1.80927e+04 2.13543e+02 3.43161e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60717e+04 -2.42371e+03 -2.59533e+05 5.68688e+02 -1.45113e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53569e+04 -8.97558e+04 7.17733e+04 2.96302e+02 -1.11665e+01 Constr. rmsd 3.07972e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4211999 vol min/aver 0.328! load imb.: force 11.3% pme mesh/force 1.115 Step Time 4212000 8424.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52570e+03 2.43148e+04 1.79913e+04 1.76652e+02 3.54870e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64105e+04 -3.11705e+03 -2.58041e+05 6.28929e+02 -1.43562e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51504e+04 -8.84116e+04 7.17687e+04 2.95197e+02 -1.17609e+02 Constr. rmsd 3.01317e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4212999 vol min/aver 0.330! load imb.: force 11.6% pme mesh/force 1.075 Step Time 4213000 8426.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44494e+03 2.44796e+04 1.79107e+04 1.50507e+02 3.46472e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64665e+04 -1.73173e+03 -2.59743e+05 6.17742e+02 -1.43940e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55205e+04 -8.84193e+04 7.18733e+04 2.97178e+02 1.05679e+02 Constr. rmsd 3.04713e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4213999 vol min/aver 0.322! load imb.: force 9.1% pme mesh/force 1.167 Step Time 4214000 8428.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23209e+03 2.45475e+04 1.79425e+04 1.88725e+02 3.42085e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62490e+04 -2.27787e+03 -2.59865e+05 6.29268e+02 -1.44933e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46757e+04 -9.02575e+04 7.19121e+04 2.92656e+02 2.31743e+02 Constr. rmsd 2.97435e-06 DD step 4214999 vol min/aver 0.311 load imb.: force 9.9% pme mesh/force 1.134 Step Time 4215000 8430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48638e+03 2.40753e+04 1.80087e+04 1.77561e+02 3.41249e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61316e+04 -2.34150e+03 -2.59455e+05 6.07284e+02 -1.44898e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50838e+04 -8.98138e+04 7.19750e+04 2.94840e+02 2.51860e+02 Constr. rmsd 2.98208e-06 DD step 4215999 vol min/aver 0.321 load imb.: force 13.2% pme mesh/force 1.100 Step Time 4216000 8432.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59491e+03 2.42541e+04 1.80184e+04 1.57304e+02 3.35192e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60308e+04 -2.46596e+03 -2.59129e+05 6.58264e+02 -1.44530e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49614e+04 -8.95682e+04 7.19505e+04 2.94185e+02 -1.04485e+02 Constr. rmsd 2.98834e-06 DD step 4216999 vol min/aver 0.317 load imb.: force 9.1% pme mesh/force 1.097 Step Time 4217000 8434.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41130e+03 2.44952e+04 1.80753e+04 1.97346e+02 3.49778e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60012e+04 -2.58366e+03 -2.59223e+05 6.19447e+02 -1.44509e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54840e+04 -8.90248e+04 7.19396e+04 2.96982e+02 5.54111e+02 Constr. rmsd 3.05074e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4217999 vol min/aver 0.299! load imb.: force 9.7% pme mesh/force 1.108 Step Time 4218000 8436.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52614e+03 2.39459e+04 1.76953e+04 1.86115e+02 3.42490e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63705e+04 -1.53833e+03 -2.59782e+05 6.33804e+02 -1.44538e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51931e+04 -8.93447e+04 7.19688e+04 2.95425e+02 3.90592e+02 Constr. rmsd 3.11821e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4218999 vol min/aver 0.277! load imb.: force 11.1% pme mesh/force 1.140 Step Time 4219000 8438.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68702e+03 2.44658e+04 1.79697e+04 1.80220e+02 3.38622e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59542e+04 -1.30410e+03 -2.59539e+05 6.36839e+02 -1.43563e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53599e+04 -8.82030e+04 7.19073e+04 2.96318e+02 4.32895e+01 Constr. rmsd 3.10860e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4219999 vol min/aver 0.285! load imb.: force 11.7% pme mesh/force 1.058 Step Time 4220000 8440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48259e+03 2.43764e+04 1.78883e+04 1.90919e+02 3.41701e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61539e+04 -2.52726e+03 -2.58588e+05 6.44846e+02 -1.43961e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54882e+04 -8.84725e+04 7.19951e+04 2.97005e+02 2.66466e+02 Constr. rmsd 2.99041e-06 DD step 4220999 vol min/aver 0.298 load imb.: force 8.9% pme mesh/force 1.158 Step Time 4221000 8442.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57585e+03 2.44428e+04 1.79992e+04 1.90570e+02 3.46932e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60356e+04 -2.76005e+03 -2.58044e+05 5.79238e+02 -1.43512e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52067e+04 -8.83049e+04 7.20114e+04 2.95498e+02 4.40273e+01 Constr. rmsd 2.94396e-06 DD step 4221999 vol min/aver 0.287 load imb.: force 16.6% pme mesh/force 1.097 Step Time 4222000 8444.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37821e+03 2.44533e+04 1.78170e+04 1.88170e+02 3.42691e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61348e+04 -2.22046e+03 -2.59436e+05 6.25828e+02 -1.44632e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54623e+04 -8.91699e+04 7.20131e+04 2.96866e+02 -6.98439e+01 Constr. rmsd 3.06076e-06 DD step 4222999 vol min/aver 0.278 load imb.: force 13.0% pme mesh/force 1.072 Step Time 4223000 8446.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62974e+03 2.43835e+04 1.77962e+04 2.10695e+02 3.30621e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60542e+04 -2.16244e+03 -2.59428e+05 6.22208e+02 -1.44587e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52495e+04 -8.93379e+04 7.21310e+04 2.95727e+02 -1.59251e+02 Constr. rmsd 3.05268e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4223999 vol min/aver 0.285! load imb.: force 10.0% pme mesh/force 1.153 Step Time 4224000 8448.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63743e+03 2.45493e+04 1.78490e+04 2.01863e+02 3.31238e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60831e+04 -2.08562e+03 -2.59448e+05 6.14051e+02 -1.44287e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52754e+04 -8.90116e+04 7.19997e+04 2.95866e+02 -4.19304e+02 Constr. rmsd 3.00546e-06 DD step 4224999 vol min/aver 0.302 load imb.: force 12.4% pme mesh/force 1.162 Step Time 4225000 8450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59356e+03 2.47059e+04 1.80431e+04 1.96459e+02 3.53284e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60922e+04 -2.17364e+03 -2.58479e+05 6.55472e+02 -1.42833e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53582e+04 -8.74749e+04 7.20878e+04 2.96309e+02 2.93645e+02 Constr. rmsd 2.95119e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4225999 vol min/aver 0.322! load imb.: force 10.0% pme mesh/force 1.110 Step Time 4226000 8452.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49565e+03 2.45397e+04 1.78839e+04 2.27235e+02 3.45261e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61059e+04 -2.01535e+03 -2.59300e+05 6.24727e+02 -1.43986e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52599e+04 -8.87261e+04 7.21774e+04 2.95783e+02 3.95203e+02 Constr. rmsd 2.99305e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4226999 vol min/aver 0.326! load imb.: force 13.4% pme mesh/force 1.117 Step Time 4227000 8454.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49423e+03 2.46563e+04 1.78734e+04 1.87492e+02 3.43296e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59938e+04 -1.66495e+03 -2.59149e+05 6.07775e+02 -1.43568e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50316e+04 -8.85366e+04 7.21649e+04 2.94561e+02 4.35850e+02 Constr. rmsd 2.91860e-06 DD step 4227999 vol min/aver 0.332 load imb.: force 13.6% pme mesh/force 1.141 Step Time 4228000 8456.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54597e+03 2.43503e+04 1.79422e+04 1.86955e+02 3.37767e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61619e+04 -2.12352e+03 -2.58551e+05 6.04410e+02 -1.43506e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49437e+04 -8.85619e+04 7.22087e+04 2.94090e+02 1.41165e+02 Constr. rmsd 3.06404e-06 DD step 4228999 vol min/aver 0.340 load imb.: force 10.9% pme mesh/force 1.179 Step Time 4229000 8458.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57635e+03 2.44710e+04 1.79038e+04 1.99661e+02 3.46419e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59186e+04 -1.61955e+03 -2.59549e+05 6.45561e+02 -1.43989e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57121e+04 -8.82771e+04 7.24076e+04 2.98203e+02 5.18698e+02 Constr. rmsd 2.89520e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4229999 vol min/aver 0.323! load imb.: force 10.7% pme mesh/force 1.159 Step Time 4230000 8460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64713e+03 2.47033e+04 1.79010e+04 1.76068e+02 3.44454e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60899e+04 -2.29220e+03 -2.59329e+05 6.35774e+02 -1.44024e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52602e+04 -8.87634e+04 7.25291e+04 2.95784e+02 1.64917e+02 Constr. rmsd 2.92796e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4230999 vol min/aver 0.326! load imb.: force 12.3% pme mesh/force 1.140 Step Time 4231000 8462.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38543e+03 2.41541e+04 1.79537e+04 1.97515e+02 3.44501e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59946e+04 -2.33823e+03 -2.59116e+05 5.70759e+02 -1.44753e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61903e+04 -8.85632e+04 7.25452e+04 3.00763e+02 9.01723e+01 Constr. rmsd 3.15608e-06 DD step 4231999 vol min/aver 0.323 load imb.: force 11.4% pme mesh/force 1.146 Step Time 4232000 8464.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46540e+03 2.41658e+04 1.80760e+04 1.80466e+02 3.40715e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58495e+04 -2.17985e+03 -2.58793e+05 5.78889e+02 -1.44250e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50309e+04 -8.92187e+04 7.24815e+04 2.94557e+02 1.65443e+02 Constr. rmsd 2.88880e-06 DD step 4232999 vol min/aver 0.335 load imb.: force 12.8% pme mesh/force 1.141 Step Time 4233000 8466.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50410e+03 2.44934e+04 1.81317e+04 1.90991e+02 3.42233e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61485e+04 -2.85575e+03 -2.58758e+05 5.86155e+02 -1.44137e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44143e+04 -8.97227e+04 7.24988e+04 2.91257e+02 4.09989e+01 Constr. rmsd 2.91864e-06 DD step 4233999 vol min/aver 0.345 load imb.: force 11.1% pme mesh/force 1.133 Step Time 4234000 8468.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35458e+03 2.46146e+04 1.81451e+04 1.85785e+02 3.46923e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61176e+04 -2.37153e+03 -2.58639e+05 6.39289e+02 -1.43484e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49674e+04 -8.85169e+04 7.26237e+04 2.94217e+02 6.58478e+01 Constr. rmsd 2.99500e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4234999 vol min/aver 0.347! load imb.: force 9.1% pme mesh/force 1.151 Step Time 4235000 8470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51172e+03 2.47192e+04 1.80925e+04 1.85477e+02 3.32182e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58681e+04 -2.61474e+03 -2.58168e+05 6.33148e+02 -1.43451e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.66937e+04 -8.67576e+04 7.25939e+04 3.03457e+02 1.72903e+02 Constr. rmsd 3.10184e-06 DD step 4235999 vol min/aver 0.352 load imb.: force 12.9% pme mesh/force 1.131 Step Time 4236000 8472.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61848e+03 2.44159e+04 1.80464e+04 1.87524e+02 3.63435e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62264e+04 -2.26188e+03 -2.58139e+05 6.17009e+02 -1.42655e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59452e+04 -8.67099e+04 7.26449e+04 2.99451e+02 2.14974e+02 Constr. rmsd 3.04250e-06 DD step 4236999 vol min/aver 0.346 load imb.: force 12.8% pme mesh/force 1.121 Step Time 4237000 8474.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47385e+03 2.44983e+04 1.81510e+04 2.13121e+02 3.41752e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59656e+04 -2.71022e+03 -2.58373e+05 6.30593e+02 -1.43733e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59834e+04 -8.77497e+04 7.25913e+04 2.99655e+02 2.76892e+02 Constr. rmsd 3.02349e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4237999 vol min/aver 0.320! load imb.: force 9.3% pme mesh/force 1.141 Step Time 4238000 8476.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39060e+03 2.43008e+04 1.80944e+04 1.99212e+02 3.46613e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62165e+04 -2.14716e+03 -2.59264e+05 5.96139e+02 -1.44147e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59393e+04 -8.82078e+04 7.26411e+04 2.99419e+02 6.29187e+01 Constr. rmsd 3.05233e-06 DD step 4238999 vol min/aver 0.312 load imb.: force 10.2% pme mesh/force 1.092 Step Time 4239000 8478.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50913e+03 2.46212e+04 1.82175e+04 1.87348e+02 3.45730e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63042e+04 -2.17337e+03 -2.59096e+05 6.08834e+02 -1.43364e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43363e+04 -8.90274e+04 7.26127e+04 2.90839e+02 1.18480e+02 Constr. rmsd 2.93656e-06 DD step 4239999 vol min/aver 0.326 load imb.: force 10.9% pme mesh/force 1.117 Step Time 4240000 8480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56225e+03 2.45614e+04 1.78421e+04 1.78397e+02 3.34575e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59973e+04 -2.34526e+03 -2.58977e+05 6.69072e+02 -1.44166e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57610e+04 -8.84046e+04 7.26412e+04 2.98465e+02 -3.77363e+02 Constr. rmsd 2.95006e-06 DD step 4240999 vol min/aver 0.350 load imb.: force 9.3% pme mesh/force 1.108 Step Time 4241000 8482.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45485e+03 2.44321e+04 1.80069e+04 1.99578e+02 3.49603e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63722e+04 -2.33136e+03 -2.59574e+05 6.00777e+02 -1.44343e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52281e+04 -8.91147e+04 7.27760e+04 2.95612e+02 -1.74580e+02 Constr. rmsd 3.04426e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4241999 vol min/aver 0.344! load imb.: force 9.9% pme mesh/force 1.124 Step Time 4242000 8484.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56397e+03 2.41897e+04 1.80482e+04 1.69344e+02 3.49376e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63313e+04 -2.08399e+03 -2.59334e+05 6.17634e+02 -1.44004e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55842e+04 -8.84196e+04 7.28160e+04 2.97518e+02 -3.76624e+00 Constr. rmsd 3.02005e-06 DD step 4242999 vol min/aver 0.343 load imb.: force 7.7% pme mesh/force 1.175 Step Time 4243000 8486.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53643e+03 2.42465e+04 1.78324e+04 1.77018e+02 3.37939e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62757e+04 -2.08153e+03 -2.59351e+05 6.29314e+02 -1.44356e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60000e+04 -8.83558e+04 7.26638e+04 2.99744e+02 4.61265e+01 Constr. rmsd 3.17655e-06 DD step 4243999 vol min/aver 0.331 load imb.: force 11.7% pme mesh/force 1.110 Step Time 4244000 8488.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46758e+03 2.42580e+04 1.79657e+04 1.98533e+02 3.46971e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63823e+04 -1.68990e+03 -2.60160e+05 6.56082e+02 -1.44452e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48439e+04 -8.96078e+04 7.27544e+04 2.93556e+02 1.74166e+02 Constr. rmsd 3.01499e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4244999 vol min/aver 0.300! load imb.: force 8.5% pme mesh/force 1.091 Step Time 4245000 8490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63154e+03 2.40566e+04 1.79375e+04 1.66704e+02 3.61097e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64047e+04 -1.88458e+03 -2.59793e+05 6.27650e+02 -1.44242e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52233e+04 -8.90187e+04 7.28751e+04 2.95587e+02 3.95984e+02 Constr. rmsd 2.93288e-06 DD step 4245999 vol min/aver 0.317 load imb.: force 13.5% pme mesh/force 1.137 Step Time 4246000 8492.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47965e+03 2.42487e+04 1.80544e+04 2.28402e+02 3.51769e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63802e+04 -2.33013e+03 -2.59037e+05 6.08051e+02 -1.43850e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58153e+04 -8.80347e+04 7.28975e+04 2.98756e+02 6.19025e+01 Constr. rmsd 2.94340e-06 DD step 4246999 vol min/aver 0.310 load imb.: force 8.5% pme mesh/force 1.122 Step Time 4247000 8494.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36981e+03 2.42719e+04 1.79426e+04 1.57039e+02 3.51534e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64872e+04 -2.54645e+03 -2.58962e+05 5.92247e+02 -1.44172e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51101e+04 -8.90623e+04 7.28730e+04 2.94981e+02 4.33223e+01 Constr. rmsd 3.03087e-06 DD step 4247999 vol min/aver 0.338 load imb.: force 12.7% pme mesh/force 1.090 Step Time 4248000 8496.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55016e+03 2.44125e+04 1.79403e+04 2.04348e+02 3.47589e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64898e+04 -2.70094e+03 -2.58878e+05 6.45567e+02 -1.43860e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53911e+04 -8.84689e+04 7.29242e+04 2.96485e+02 -4.47655e+01 Constr. rmsd 2.92745e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4248999 vol min/aver 0.344! load imb.: force 11.6% pme mesh/force 1.134 Step Time 4249000 8498.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41254e+03 2.44377e+04 1.78044e+04 2.04381e+02 3.43587e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65243e+04 -1.38807e+03 -2.60047e+05 6.53287e+02 -1.43963e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57393e+04 -8.82232e+04 7.29507e+04 2.98349e+02 1.82892e+02 Constr. rmsd 3.04888e-06 DD step 4249999 vol min/aver 0.338 load imb.: force 9.2% pme mesh/force 1.223 Step Time 4250000 8500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37697e+03 2.45931e+04 1.80086e+04 1.75172e+02 3.48189e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62002e+04 -2.48383e+03 -2.59020e+05 5.86731e+02 -1.44081e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52043e+04 -8.88771e+04 7.30809e+04 2.95485e+02 3.06404e+02 Constr. rmsd 2.88099e-06 DD step 4250999 vol min/aver 0.359 load imb.: force 9.4% pme mesh/force 1.136 Step Time 4251000 8502.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39698e+03 2.42450e+04 1.77683e+04 2.44997e+02 3.34180e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62230e+04 -2.34521e+03 -2.59227e+05 6.31482e+02 -1.44720e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52771e+04 -8.94434e+04 7.30298e+04 2.95875e+02 -1.21075e+02 Constr. rmsd 3.07078e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4251999 vol min/aver 0.321! load imb.: force 10.8% pme mesh/force 1.133 Step Time 4252000 8504.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26446e+03 2.42593e+04 1.78643e+04 2.01371e+02 3.40579e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64004e+04 -1.78710e+03 -2.59969e+05 6.52394e+02 -1.44708e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54298e+04 -8.92782e+04 7.31512e+04 2.96692e+02 1.76449e+02 Constr. rmsd 2.95001e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4252999 vol min/aver 0.314! load imb.: force 9.9% pme mesh/force 1.170 Step Time 4253000 8506.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45473e+03 2.45359e+04 1.78779e+04 1.68614e+02 3.39142e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61366e+04 -2.48828e+03 -2.58814e+05 6.28188e+02 -1.44109e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62249e+04 -8.78843e+04 7.31383e+04 3.00948e+02 -1.95728e+02 Constr. rmsd 3.03098e-06 DD step 4253999 vol min/aver 0.317 load imb.: force 9.0% pme mesh/force 1.115 Step Time 4254000 8508.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53939e+03 2.46448e+04 1.78771e+04 1.91145e+02 3.41479e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63785e+04 -1.93078e+03 -2.59088e+05 6.25561e+02 -1.43347e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50890e+04 -8.82583e+04 7.33116e+04 2.94868e+02 -2.91088e+01 Constr. rmsd 2.98202e-06 DD step 4254999 vol min/aver 0.332 load imb.: force 9.4% pme mesh/force 1.142 Step Time 4255000 8510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45763e+03 2.39207e+04 1.80582e+04 1.71121e+02 3.51089e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63452e+04 -2.21892e+03 -2.59466e+05 6.49695e+02 -1.44571e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52920e+04 -8.92790e+04 7.31687e+04 2.95955e+02 -5.31401e+01 Constr. rmsd 2.92402e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4255999 vol min/aver 0.337! load imb.: force 12.3% pme mesh/force 1.142 Step Time 4256000 8512.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46591e+03 2.42895e+04 1.77718e+04 2.03790e+02 3.41984e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59935e+04 -2.88396e+03 -2.58522e+05 6.23192e+02 -1.44639e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52287e+04 -8.94102e+04 7.33808e+04 2.95616e+02 -2.96513e+02 Constr. rmsd 2.90397e-06 DD step 4256999 vol min/aver 0.322 load imb.: force 10.6% pme mesh/force 1.138 Step Time 4257000 8514.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.78196e+03 2.43120e+04 1.78566e+04 1.52494e+02 3.48396e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62128e+04 -2.15213e+03 -2.58836e+05 5.72802e+02 -1.43616e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58816e+04 -8.77344e+04 7.33253e+04 2.99110e+02 3.11035e+02 Constr. rmsd 3.04696e-06 DD step 4257999 vol min/aver 0.332 load imb.: force 11.2% pme mesh/force 1.090 Step Time 4258000 8516.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63545e+03 2.44257e+04 1.79154e+04 2.07740e+02 3.50827e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61102e+04 -2.56830e+03 -2.58461e+05 6.39540e+02 -1.43587e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58511e+04 -8.77359e+04 7.33685e+04 2.98947e+02 -1.48449e+02 Constr. rmsd 3.01014e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4258999 vol min/aver 0.324! load imb.: force 12.7% pme mesh/force 1.140 Step Time 4259000 8518.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37841e+03 2.41872e+04 1.77752e+04 2.03402e+02 3.41008e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62771e+04 -1.98759e+03 -2.59873e+05 5.92092e+02 -1.45037e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60380e+04 -8.89989e+04 7.33990e+04 2.99948e+02 8.56429e+01 Constr. rmsd 3.01154e-06 DD step 4259999 vol min/aver 0.330 load imb.: force 9.2% pme mesh/force 1.154 Step Time 4260000 8520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42156e+03 2.46319e+04 1.78963e+04 1.33637e+02 3.45849e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64171e+04 -2.13256e+03 -2.59366e+05 6.18927e+02 -1.43920e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50635e+04 -8.88570e+04 7.34535e+04 2.94732e+02 1.58243e+02 Constr. rmsd 2.96680e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4260999 vol min/aver 0.323! load imb.: force 10.5% pme mesh/force 1.096 Step Time 4261000 8522.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46308e+03 2.43538e+04 1.79951e+04 1.61799e+02 3.49572e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59945e+04 -1.99304e+03 -2.59553e+05 5.94764e+02 -1.44488e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46945e+04 -8.97930e+04 7.34335e+04 2.92757e+02 1.92423e+02 Constr. rmsd 2.87387e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4261999 vol min/aver 0.330! load imb.: force 10.7% pme mesh/force 1.144 Step Time 4262000 8524.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48388e+03 2.39669e+04 1.79313e+04 2.01406e+02 3.39161e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62281e+04 -1.80863e+03 -2.60273e+05 6.15676e+02 -1.45263e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44789e+04 -9.07836e+04 7.35302e+04 2.91603e+02 1.32514e+02 Constr. rmsd 3.00503e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4262999 vol min/aver 0.313! load imb.: force 10.8% pme mesh/force 1.120 Step Time 4263000 8526.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34723e+03 2.44195e+04 1.79327e+04 2.10491e+02 3.53420e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60773e+04 -1.58125e+03 -2.59310e+05 6.38140e+02 -1.43732e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52451e+04 -8.84871e+04 7.35202e+04 2.95703e+02 2.60048e+02 Constr. rmsd 3.13432e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4263999 vol min/aver 0.309! load imb.: force 9.3% pme mesh/force 1.155 Step Time 4264000 8528.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41305e+03 2.45271e+04 1.77679e+04 1.75273e+02 3.47853e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59968e+04 -2.10402e+03 -2.59547e+05 6.07461e+02 -1.44685e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55951e+04 -8.90899e+04 7.36635e+04 2.97577e+02 4.18454e+02 Constr. rmsd 3.02677e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4264999 vol min/aver 0.304! load imb.: force 9.6% pme mesh/force 1.160 Step Time 4265000 8530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40984e+03 2.40402e+04 1.79521e+04 1.82635e+02 3.40823e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58648e+04 -1.80013e+03 -2.60296e+05 6.24081e+02 -1.45614e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48062e+04 -9.08082e+04 7.35138e+04 2.93354e+02 3.44494e+02 Constr. rmsd 2.90337e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4265999 vol min/aver 0.321! load imb.: force 11.4% pme mesh/force 1.127 Step Time 4266000 8532.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53223e+03 2.42642e+04 1.80034e+04 1.83630e+02 3.40777e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60265e+04 -2.86857e+03 -2.58274e+05 6.23743e+02 -1.44101e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45593e+04 -8.95421e+04 7.36864e+04 2.92033e+02 -5.97193e+01 Constr. rmsd 2.97640e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4266999 vol min/aver 0.304! load imb.: force 9.9% pme mesh/force 1.070 Step Time 4267000 8534.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35770e+03 2.41647e+04 1.77390e+04 1.78096e+02 3.31097e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60157e+04 -1.12329e+03 -2.60386e+05 6.44914e+02 -1.45098e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43243e+04 -9.07736e+04 7.37543e+04 2.90775e+02 5.64045e+02 Constr. rmsd 2.96565e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4267999 vol min/aver 0.298! load imb.: force 13.1% pme mesh/force 1.094 Step Time 4268000 8536.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31120e+03 2.41930e+04 1.78075e+04 1.55163e+02 3.44421e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61538e+04 -1.94890e+03 -2.59913e+05 6.31207e+02 -1.45166e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52533e+04 -8.99125e+04 7.38281e+04 2.95748e+02 3.64958e+02 Constr. rmsd 3.03120e-06 DD step 4268999 vol min/aver 0.304 load imb.: force 12.2% pme mesh/force 1.087 Step Time 4269000 8538.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58697e+03 2.40654e+04 1.80615e+04 1.92764e+02 3.51124e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62042e+04 -1.83784e+03 -2.59619e+05 5.88030e+02 -1.44246e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56055e+04 -8.86410e+04 7.39704e+04 2.97633e+02 3.61273e+02 Constr. rmsd 3.06413e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4269999 vol min/aver 0.320! load imb.: force 10.1% pme mesh/force 1.103 Step Time 4270000 8540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52909e+03 2.42989e+04 1.79083e+04 1.82805e+02 3.44038e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59986e+04 -2.34473e+03 -2.59025e+05 6.45697e+02 -1.44366e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52543e+04 -8.91117e+04 7.39863e+04 2.95753e+02 7.33312e+01 Constr. rmsd 3.15390e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4270999 vol min/aver 0.338! load imb.: force 9.2% pme mesh/force 1.098 Step Time 4271000 8542.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46126e+03 2.45377e+04 1.80020e+04 1.89535e+02 3.49367e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59955e+04 -2.44518e+03 -2.58759e+05 6.23064e+02 -1.43902e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51994e+04 -8.87022e+04 7.39478e+04 2.95459e+02 -1.94421e+02 Constr. rmsd 2.99935e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4271999 vol min/aver 0.333! load imb.: force 8.1% pme mesh/force 1.142 Step Time 4272000 8544.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56473e+03 2.45390e+04 1.79918e+04 1.98810e+02 3.44705e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60612e+04 -2.36310e+03 -2.59273e+05 6.32286e+02 -1.44201e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54351e+04 -8.87661e+04 7.39223e+04 2.96721e+02 -1.44029e+02 Constr. rmsd 2.97059e-06 DD step 4272999 vol min/aver 0.323 load imb.: force 15.2% pme mesh/force 1.081 Step Time 4273000 8546.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48776e+03 2.45866e+04 1.80891e+04 1.97082e+02 3.34748e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60088e+04 -2.94421e+03 -2.58311e+05 6.23193e+02 -1.43915e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56417e+04 -8.82737e+04 7.40107e+04 2.97826e+02 -1.94936e+02 Constr. rmsd 3.01252e-06 DD step 4273999 vol min/aver 0.315 load imb.: force 16.8% pme mesh/force 1.056 Step Time 4274000 8548.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49129e+03 2.46573e+04 1.79973e+04 1.54882e+02 3.45879e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61369e+04 -2.78266e+03 -2.58663e+05 6.39191e+02 -1.43910e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53156e+04 -8.85940e+04 7.42107e+04 2.96081e+02 5.31811e+02 Constr. rmsd 2.95649e-06 DD step 4274999 vol min/aver 0.343 load imb.: force 11.1% pme mesh/force 1.129 Step Time 4275000 8550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35109e+03 2.45270e+04 1.78346e+04 2.10926e+02 3.46183e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61459e+04 -2.33071e+03 -2.58939e+05 6.20100e+02 -1.44118e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46229e+04 -8.94952e+04 7.42574e+04 2.92373e+02 1.77301e+02 Constr. rmsd 2.94581e-06 DD step 4275999 vol min/aver 0.322 load imb.: force 10.7% pme mesh/force 1.120 Step Time 4276000 8552.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47197e+03 2.44101e+04 1.79955e+04 1.55947e+02 3.49244e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62851e+04 -1.79428e+03 -2.59550e+05 5.71669e+02 -1.43961e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53912e+04 -8.85702e+04 7.43226e+04 2.96485e+02 2.18677e+02 Constr. rmsd 3.10884e-06 DD step 4276999 vol min/aver 0.308 load imb.: force 9.3% pme mesh/force 1.136 Step Time 4277000 8554.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42720e+03 2.40306e+04 1.79859e+04 2.32019e+02 3.41434e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61305e+04 -2.50510e+03 -2.58827e+05 6.43475e+02 -1.44468e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53045e+04 -8.91638e+04 7.43263e+04 2.96021e+02 -1.19727e+02 Constr. rmsd 3.15671e-06 DD step 4277999 vol min/aver 0.301 load imb.: force 12.5% pme mesh/force 1.138 Step Time 4278000 8556.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38781e+03 2.42848e+04 1.79069e+04 1.80184e+02 3.49332e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62206e+04 -2.31606e+03 -2.59075e+05 6.35812e+02 -1.44281e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54967e+04 -8.87846e+04 7.41238e+04 2.97050e+02 2.49604e+02 Constr. rmsd 3.01932e-06 DD step 4278999 vol min/aver 0.275 load imb.: force 15.5% pme mesh/force 1.089 Step Time 4279000 8558.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55311e+03 2.44937e+04 1.80601e+04 2.01471e+02 3.47153e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61441e+04 -2.92736e+03 -2.58127e+05 6.15692e+02 -1.43515e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62523e+04 -8.72627e+04 7.41985e+04 3.01095e+02 -4.04846e+02 Constr. rmsd 3.13530e-06 DD step 4279999 vol min/aver 0.300 load imb.: force 9.3% pme mesh/force 1.099 Step Time 4280000 8560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53698e+03 2.42845e+04 1.79356e+04 1.52542e+02 3.44997e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59248e+04 -2.00280e+03 -2.58912e+05 6.29364e+02 -1.44001e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54081e+04 -8.85930e+04 7.43671e+04 2.96576e+02 -2.64383e+02 Constr. rmsd 3.10856e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4280999 vol min/aver 0.316! load imb.: force 9.0% pme mesh/force 1.141 Step Time 4281000 8562.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54384e+03 2.45281e+04 1.80506e+04 1.84293e+02 3.39201e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60497e+04 -2.57073e+03 -2.58890e+05 6.12837e+02 -1.44100e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57592e+04 -8.83405e+04 7.41819e+04 2.98455e+02 -3.66990e+02 Constr. rmsd 2.98182e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4281999 vol min/aver 0.303! load imb.: force 11.3% pme mesh/force 1.131 Step Time 4282000 8564.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33206e+03 2.45674e+04 1.79367e+04 1.84002e+02 3.49410e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59931e+04 -2.20408e+03 -2.59183e+05 6.00417e+02 -1.44279e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55633e+04 -8.87158e+04 7.43316e+04 2.97407e+02 2.76012e+02 Constr. rmsd 3.08160e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4282999 vol min/aver 0.311! load imb.: force 11.1% pme mesh/force 1.118 Step Time 4283000 8566.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33625e+03 2.42890e+04 1.79537e+04 1.91710e+02 3.48301e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59823e+04 -1.65900e+03 -2.59517e+05 6.19828e+02 -1.44320e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54926e+04 -8.88278e+04 7.43196e+04 2.97028e+02 9.20720e+02 Constr. rmsd 3.05863e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4283999 vol min/aver 0.320! load imb.: force 9.2% pme mesh/force 1.097 Step Time 4284000 8568.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24739e+03 2.42503e+04 1.80494e+04 1.93025e+02 3.43467e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57069e+04 -2.35961e+03 -2.58111e+05 5.68888e+02 -1.44020e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50400e+04 -8.89798e+04 7.43599e+04 2.94606e+02 1.30900e+01 Constr. rmsd 2.84442e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4284999 vol min/aver 0.341! load imb.: force 9.2% pme mesh/force 1.117 Step Time 4285000 8570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55305e+03 2.39259e+04 1.80104e+04 2.22416e+02 3.50727e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61267e+04 -2.50925e+03 -2.58764e+05 6.31040e+02 -1.44296e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62410e+04 -8.80551e+04 7.44017e+04 3.01034e+02 3.88393e+00 Constr. rmsd 3.00132e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4285999 vol min/aver 0.309! load imb.: force 8.1% pme mesh/force 1.127 Step Time 4286000 8572.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59845e+03 2.41915e+04 1.82468e+04 1.80820e+02 3.46740e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60364e+04 -2.73921e+03 -2.57623e+05 6.45730e+02 -1.42995e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57578e+04 -8.72374e+04 7.43768e+04 2.98448e+02 -7.14732e+01 Constr. rmsd 2.98058e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4286999 vol min/aver 0.308! load imb.: force 9.1% pme mesh/force 1.107 Step Time 4287000 8574.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44871e+03 2.46817e+04 1.79338e+04 1.99407e+02 3.45885e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58910e+04 -2.27799e+03 -2.57838e+05 6.67764e+02 -1.42834e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50260e+04 -8.78083e+04 7.42878e+04 2.94531e+02 -1.59651e+02 Constr. rmsd 3.05334e-06 DD step 4287999 vol min/aver 0.289 load imb.: force 10.2% pme mesh/force 1.141 Step Time 4288000 8576.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49672e+03 2.40915e+04 1.79877e+04 1.87736e+02 3.45047e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60821e+04 -2.09494e+03 -2.59072e+05 5.89196e+02 -1.44282e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59762e+04 -8.83057e+04 7.43815e+04 2.99617e+02 8.16738e+01 Constr. rmsd 2.92372e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4288999 vol min/aver 0.298! load imb.: force 9.2% pme mesh/force 1.139 Step Time 4289000 8578.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52739e+03 2.44278e+04 1.80344e+04 2.09724e+02 3.40988e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61345e+04 -2.07776e+03 -2.58802e+05 6.55858e+02 -1.43481e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52244e+04 -8.82562e+04 7.43965e+04 2.95593e+02 9.83923e+01 Constr. rmsd 3.13518e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4289999 vol min/aver 0.306! load imb.: force 10.2% pme mesh/force 1.124 Step Time 4290000 8580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33563e+03 2.41216e+04 1.79877e+04 1.59867e+02 3.53886e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62087e+04 -2.15023e+03 -2.59068e+05 5.88587e+02 -1.44278e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51504e+04 -8.91273e+04 7.44913e+04 2.95197e+02 2.59827e+02 Constr. rmsd 3.11481e-06 DD step 4290999 vol min/aver 0.315 load imb.: force 9.4% pme mesh/force 1.139 Step Time 4291000 8582.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70392e+03 2.40982e+04 1.79694e+04 2.04719e+02 3.57674e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61363e+04 -1.86930e+03 -2.59145e+05 6.33300e+02 -1.43691e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56069e+04 -8.80846e+04 7.45532e+04 2.97640e+02 3.96560e+02 Constr. rmsd 2.95724e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4291999 vol min/aver 0.309! load imb.: force 9.6% pme mesh/force 1.123 Step Time 4292000 8584.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48963e+03 2.45374e+04 1.81173e+04 2.05098e+02 3.42701e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60959e+04 -2.39218e+03 -2.58419e+05 6.36770e+02 -1.43302e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56915e+04 -8.76105e+04 7.44726e+04 2.98093e+02 -9.12024e+01 Constr. rmsd 2.97734e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 4292999 vol min/aver 0.311! load imb.: force 12.6% pme mesh/force 1.130 Step Time 4293000 8586.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45038e+03 2.42253e+04 1.80312e+04 2.16226e+02 3.40081e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59860e+04 -1.98310e+03 -2.58589e+05 6.47514e+02 -1.43615e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56718e+04 -8.79431e+04 7.45917e+04 2.97988e+02 3.98458e+02 Constr. rmsd 3.06561e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4293999 vol min/aver 0.302! load imb.: force 10.3% pme mesh/force 1.087 Step Time 4294000 8588.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28196e+03 2.45817e+04 1.79259e+04 1.77448e+02 3.51926e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60538e+04 -2.03978e+03 -2.58828e+05 6.16157e+02 -1.43712e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57310e+04 -8.79806e+04 7.47104e+04 2.98304e+02 -1.69243e+01 Constr. rmsd 3.02410e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4294999 vol min/aver 0.318! load imb.: force 11.4% pme mesh/force 1.089 Step Time 4295000 8590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53754e+03 2.39939e+04 1.80194e+04 1.73059e+02 3.43013e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59295e+04 -2.11533e+03 -2.59321e+05 6.15627e+02 -1.44737e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52548e+04 -8.94824e+04 7.46451e+04 2.95755e+02 -2.31306e+02 Constr. rmsd 2.98523e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4295999 vol min/aver 0.303! load imb.: force 9.3% pme mesh/force 1.123 Step Time 4296000 8592.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59206e+03 2.44812e+04 1.79413e+04 1.47249e+02 3.36262e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59115e+04 -2.22441e+03 -2.59335e+05 6.09128e+02 -1.44514e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50827e+04 -8.94312e+04 7.48701e+04 2.94834e+02 3.87431e+01 Constr. rmsd 2.95355e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4296999 vol min/aver 0.311! load imb.: force 10.0% pme mesh/force 1.099 Step Time 4297000 8594.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35392e+03 2.42174e+04 1.78682e+04 1.94088e+02 3.35502e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59087e+04 -3.35196e+03 -2.57870e+05 5.90868e+02 -1.44734e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48608e+04 -8.98732e+04 7.49816e+04 2.93647e+02 -3.50065e+02 Constr. rmsd 2.95732e-06 DD step 4297999 vol min/aver 0.310 load imb.: force 9.0% pme mesh/force 1.135 Step Time 4298000 8596.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55217e+03 2.38105e+04 1.78994e+04 1.88984e+02 3.45433e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57968e+04 -2.13497e+03 -2.60121e+05 6.13064e+02 -1.45941e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48927e+04 -9.10480e+04 7.50147e+04 2.93817e+02 1.56818e+02 Constr. rmsd 3.02811e-06 DD step 4298999 vol min/aver 0.305 load imb.: force 12.7% pme mesh/force 1.116 Step Time 4299000 8598.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30880e+03 2.41795e+04 1.78921e+04 1.99934e+02 3.34869e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59979e+04 -2.41612e+03 -2.59047e+05 6.16682e+02 -1.44919e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53684e+04 -8.95509e+04 7.49530e+04 2.96364e+02 -3.83733e+02 Constr. rmsd 3.09515e-06 DD step 4299999 vol min/aver 0.302 load imb.: force 9.2% pme mesh/force 1.107 Step Time 4300000 8600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53554e+03 2.41967e+04 1.79779e+04 1.94866e+02 3.40519e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62076e+04 -2.83519e+03 -2.58455e+05 5.92592e+02 -1.44179e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48578e+04 -8.93216e+04 7.50289e+04 2.93630e+02 -1.84744e+02 Constr. rmsd 3.06569e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4300999 vol min/aver 0.321! load imb.: force 12.2% pme mesh/force 1.134 Step Time 4301000 8602.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48053e+03 2.41736e+04 1.80810e+04 1.79290e+02 3.42775e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61281e+04 -2.30656e+03 -2.59591e+05 5.84340e+02 -1.44843e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47799e+04 -9.00632e+04 7.51840e+04 2.93214e+02 -1.08661e+02 Constr. rmsd 3.05714e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4301999 vol min/aver 0.314! load imb.: force 8.8% pme mesh/force 1.100 Step Time 4302000 8604.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50699e+03 2.41428e+04 1.78058e+04 1.95672e+02 3.45978e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62124e+04 -1.88325e+03 -2.59891e+05 6.30020e+02 -1.44821e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48215e+04 -8.99992e+04 7.52068e+04 2.93436e+02 4.07753e+02 Constr. rmsd 3.31606e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 4302999 vol min/aver 0.324! load imb.: force 8.5% pme mesh/force 1.138 Step Time 4303000 8606.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35930e+03 2.44444e+04 1.79507e+04 2.25460e+02 3.44644e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61540e+04 -2.97226e+03 -2.58169e+05 6.07309e+02 -1.43954e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52401e+04 -8.87140e+04 7.52088e+04 2.95677e+02 -6.68416e+01 Constr. rmsd 3.03821e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4303999 vol min/aver 0.328! load imb.: force 10.6% pme mesh/force 1.129 Step Time 4304000 8608.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50030e+03 2.50182e+04 1.79806e+04 1.87172e+02 3.37693e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60748e+04 -2.99077e+03 -2.57717e+05 6.30885e+02 -1.42939e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58495e+04 -8.70891e+04 7.52432e+04 2.98939e+02 -4.05496e+02 Constr. rmsd 3.08974e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4304999 vol min/aver 0.308! load imb.: force 13.5% pme mesh/force 1.081 Step Time 4305000 8610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37511e+03 2.47225e+04 1.78582e+04 1.55132e+02 3.39079e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61791e+04 -2.50847e+03 -2.58487e+05 6.27928e+02 -1.43687e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57989e+04 -8.78876e+04 7.52495e+04 2.98668e+02 1.71489e+02 Constr. rmsd 2.95947e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 4305999 vol min/aver 0.320! load imb.: force 10.2% pme mesh/force 1.174 Step Time 4306000 8612.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41326e+03 2.44441e+04 1.79822e+04 1.64492e+02 3.52719e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62043e+04 -2.78805e+03 -2.58527e+05 5.80315e+02 -1.43999e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58446e+04 -8.81545e+04 7.52615e+04 2.98912e+02 6.58105e+01 Constr. rmsd 3.05134e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4306999 vol min/aver 0.294! load imb.: force 14.6% pme mesh/force 1.103 Step Time 4307000 8614.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44826e+03 2.40066e+04 1.79286e+04 1.79514e+02 3.41667e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61023e+04 -2.55551e+03 -2.59025e+05 6.10355e+02 -1.44888e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47390e+04 -9.01494e+04 7.53584e+04 2.92995e+02 -3.54429e+00 Constr. rmsd 2.94998e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4307999 vol min/aver 0.295! load imb.: force 15.1% pme mesh/force 1.107 Step Time 4308000 8616.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54808e+03 2.42142e+04 1.77701e+04 2.03722e+02 3.44169e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60593e+04 -2.72478e+03 -2.59113e+05 5.91352e+02 -1.45009e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49806e+04 -9.00284e+04 7.53317e+04 2.94288e+02 1.46940e+02 Constr. rmsd 3.00003e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 4308999 vol min/aver 0.291! load imb.: force 8.0% pme mesh/force 1.172 Step Time 4309000 8618.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51132e+03 2.45823e+04 1.78711e+04 2.04435e+02 3.49067e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63358e+04 -1.62470e+03 -2.59994e+05 6.11678e+02 -1.44011e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55672e+04 -8.84441e+04 7.55208e+04 2.97428e+02 1.14505e+03 Constr. rmsd 3.04029e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 4309999 vol min/aver 0.303! load imb.: force 12.1% pme mesh/force 1.084 Step Time 4310000 8620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40007e+03 2.45755e+04 1.79848e+04 1.97671e+02 3.44112e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60632e+04 -2.44433e+03 -2.58893e+05 6.20253e+02 -1.44055e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57134e+04 -8.83411e+04 7.55079e+04 2.98210e+02 7.70075e+01 Constr. rmsd 2.97756e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4310999 vol min/aver 0.298! load imb.: force 9.0% pme mesh/force 1.105 Step Time 4311000 8622.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69183e+03 2.42267e+04 1.78415e+04 1.92547e+02 3.49759e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61315e+04 -2.44093e+03 -2.59547e+05 6.11142e+02 -1.44796e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50464e+04 -8.97492e+04 7.55762e+04 2.94640e+02 1.21681e+02 Constr. rmsd 3.07582e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4311999 vol min/aver 0.298! load imb.: force 12.3% pme mesh/force 1.140 Step Time 4312000 8624.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45893e+03 2.42273e+04 1.79152e+04 1.95495e+02 3.57209e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61862e+04 -2.36466e+03 -2.58690e+05 6.03716e+02 -1.43896e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54487e+04 -8.84470e+04 7.55665e+04 2.96793e+02 3.21888e+01 Constr. rmsd 3.05581e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4312999 vol min/aver 0.285! load imb.: force 12.7% pme mesh/force 1.120 Step Time 4313000 8626.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51844e+03 2.43950e+04 1.77493e+04 1.69970e+02 3.45380e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62975e+04 -2.09504e+03 -2.59985e+05 6.23337e+02 -1.44873e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48542e+04 -9.00188e+04 7.55108e+04 2.93611e+02 -2.16569e+02 Constr. rmsd 3.01032e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4313999 vol min/aver 0.283! load imb.: force 11.5% pme mesh/force 1.152 Step Time 4314000 8628.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50849e+03 2.42988e+04 1.77895e+04 1.93151e+02 3.35096e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58929e+04 -1.97276e+03 -2.59581e+05 6.09537e+02 -1.44911e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49249e+04 -8.99858e+04 7.56282e+04 2.93989e+02 -1.67863e+02 Constr. rmsd 2.95572e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4314999 vol min/aver 0.279! load imb.: force 12.7% pme mesh/force 1.122 Step Time 4315000 8630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34134e+03 2.45325e+04 1.78259e+04 1.55154e+02 3.40086e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59712e+04 -2.43792e+03 -2.59523e+05 6.33902e+02 -1.45100e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44857e+04 -9.06145e+04 7.57930e+04 2.91639e+02 6.43503e+02 Constr. rmsd 2.84528e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4315999 vol min/aver 0.283! load imb.: force 11.4% pme mesh/force 1.116 Step Time 4316000 8632.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35777e+03 2.41067e+04 1.78374e+04 1.77510e+02 3.41320e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60747e+04 -2.22034e+03 -2.60164e+05 6.34195e+02 -1.45783e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44016e+04 -9.13818e+04 7.56495e+04 2.91188e+02 5.41886e+01 Constr. rmsd 3.03385e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4316999 vol min/aver 0.289! load imb.: force 12.4% pme mesh/force 1.095 Step Time 4317000 8634.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47484e+03 2.41417e+04 1.77774e+04 2.24823e+02 3.47405e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63723e+04 -2.08486e+03 -2.60005e+05 6.41109e+02 -1.44984e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48776e+04 -9.01059e+04 7.56199e+04 2.93737e+02 2.44558e+01 Constr. rmsd 3.04815e-06 DD step 4317999 vol min/aver 0.298 load imb.: force 10.6% pme mesh/force 1.120 Step Time 4318000 8636.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67624e+03 2.46266e+04 1.78297e+04 2.21526e+02 3.41006e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63029e+04 -2.50238e+03 -2.58773e+05 5.91313e+02 -1.43618e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49905e+04 -8.86270e+04 7.55879e+04 2.94341e+02 -3.89497e+02 Constr. rmsd 3.02432e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4318999 vol min/aver 0.316! load imb.: force 9.8% pme mesh/force 1.162 Step Time 4319000 8638.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49157e+03 2.42034e+04 1.77011e+04 1.87186e+02 3.42180e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63276e+04 -2.41968e+03 -2.58981e+05 6.36223e+02 -1.44431e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58094e+04 -8.86219e+04 7.56386e+04 2.98724e+02 -5.86041e+02 Constr. rmsd 3.04703e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4319999 vol min/aver 0.305! load imb.: force 9.7% pme mesh/force 1.105 Step Time 4320000 8640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42725e+03 2.43853e+04 1.79368e+04 1.71674e+02 3.53223e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61735e+04 -1.76758e+03 -2.59437e+05 6.63746e+02 -1.43915e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49669e+04 -8.89477e+04 7.55845e+04 2.94214e+02 4.46296e+02 Constr. rmsd 2.98036e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4320999 vol min/aver 0.301! load imb.: force 9.5% pme mesh/force 1.111 Step Time 4321000 8642.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50057e+03 2.48368e+04 1.79283e+04 2.16499e+02 3.46562e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60960e+04 -2.29012e+03 -2.58294e+05 6.53894e+02 -1.42886e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55079e+04 -8.73784e+04 7.56039e+04 2.97110e+02 -1.18034e+02 Constr. rmsd 3.06138e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4321999 vol min/aver 0.289! load imb.: force 11.3% pme mesh/force 1.109 Step Time 4322000 8644.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52927e+03 2.41641e+04 1.76044e+04 1.82361e+02 3.38364e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61641e+04 -1.83376e+03 -2.59308e+05 6.42079e+02 -1.44472e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54712e+04 -8.90007e+04 7.56704e+04 2.96914e+02 -1.35255e+01 Constr. rmsd 3.06631e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4322999 vol min/aver 0.290! load imb.: force 10.7% pme mesh/force 1.133 Step Time 4323000 8646.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26514e+03 2.40234e+04 1.78958e+04 1.98289e+02 3.31634e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59116e+04 -2.46894e+03 -2.58715e+05 6.25236e+02 -1.44948e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48599e+04 -9.00878e+04 7.57292e+04 2.93642e+02 -1.68707e+02 Constr. rmsd 2.98699e-06 DD step 4323999 vol min/aver 0.298 load imb.: force 9.9% pme mesh/force 1.128 Step Time 4324000 8648.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56968e+03 2.42081e+04 1.78175e+04 1.89568e+02 3.52381e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61310e+04 -2.58185e+03 -2.58548e+05 5.92798e+02 -1.44097e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53006e+04 -8.87966e+04 7.58275e+04 2.96001e+02 1.00170e+02 Constr. rmsd 3.03585e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 4324999 vol min/aver 0.315! load imb.: force 10.5% pme mesh/force 1.104 Step Time 4325000 8650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55683e+03 2.42016e+04 1.78224e+04 1.76524e+02 3.37627e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59954e+04 -2.17951e+03 -2.59499e+05 5.93425e+02 -1.44956e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48754e+04 -9.00807e+04 7.59144e+04 2.93724e+02 1.51560e+02 Constr. rmsd 2.95095e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4325999 vol min/aver 0.296! load imb.: force 20.0% pme mesh/force 1.046 Step Time 4326000 8652.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37509e+03 2.38561e+04 1.78224e+04 2.07511e+02 3.31683e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60459e+04 -2.54517e+03 -2.59081e+05 6.27791e+02 -1.45375e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55982e+04 -8.97766e+04 7.60165e+04 2.97594e+02 -2.12725e+02 Constr. rmsd 3.07940e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4326999 vol min/aver 0.297! load imb.: force 8.2% pme mesh/force 1.100 Step Time 4327000 8654.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37809e+03 2.43736e+04 1.76762e+04 2.10212e+02 3.36642e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60664e+04 -2.38604e+03 -2.59275e+05 7.02657e+02 -1.44887e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50955e+04 -8.97917e+04 7.59814e+04 2.94903e+02 1.15124e+02 Constr. rmsd 2.96625e-06 DD step 4327999 vol min/aver 0.301 load imb.: force 11.7% pme mesh/force 1.142 Step Time 4328000 8656.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59475e+03 2.41517e+04 1.77228e+04 2.08944e+02 3.53592e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63175e+04 -1.08424e+03 -2.60627e+05 5.94199e+02 -1.44586e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51384e+04 -8.94471e+04 7.60049e+04 2.95133e+02 3.11626e+02 Constr. rmsd 3.10954e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 4328999 vol min/aver 0.289! load imb.: force 9.6% pme mesh/force 1.126 Step Time 4329000 8658.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45410e+03 2.43472e+04 1.76761e+04 2.01106e+02 3.40591e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63032e+04 -2.65428e+03 -2.59509e+05 6.13110e+02 -1.45163e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48919e+04 -9.02709e+04 7.59343e+04 2.93813e+02 -2.35863e+02 Constr. rmsd 2.95535e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 4329999 vol min/aver 0.297! load imb.: force 13.0% pme mesh/force 1.151 Step Time 4330000 8660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53603e+03 2.40965e+04 1.78319e+04 1.96672e+02 3.33116e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61194e+04 -1.86350e+03 -2.58977e+05 6.91237e+02 -1.44038e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58422e+04 -8.81955e+04 7.58886e+04 2.98899e+02 -3.58840e+02 Constr. rmsd 3.06904e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4330999 vol min/aver 0.308! load imb.: force 12.2% pme mesh/force 1.111 Step Time 4331000 8662.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45607e+03 2.44184e+04 1.77680e+04 1.50876e+02 3.43646e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61161e+04 -2.45873e+03 -2.58658e+05 6.58286e+02 -1.44113e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49840e+04 -8.91286e+04 7.60211e+04 2.94306e+02 -2.89769e+02 Constr. rmsd 3.03642e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 4331999 vol min/aver 0.300! load imb.: force 10.6% pme mesh/force 1.151 Step Time 4332000 8664.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56254e+03 2.40064e+04 1.76888e+04 2.31137e+02 3.37237e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60353e+04 -1.38748e+03 -2.60112e+05 6.32805e+02 -1.44970e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56702e+04 -8.93002e+04 7.60802e+04 2.97979e+02 -2.86244e+01 Constr. rmsd 3.08699e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4332999 vol min/aver 0.309! load imb.: force 10.9% pme mesh/force 1.146 Step Time 4333000 8666.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42341e+03 2.42424e+04 1.76635e+04 1.79669e+02 3.38867e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61476e+04 -2.25330e+03 -2.59361e+05 6.40107e+02 -1.44929e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45443e+04 -9.03848e+04 7.62644e+04 2.91952e+02 -1.25713e+02 Constr. rmsd 2.99711e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4333999 vol min/aver 0.311! load imb.: force 9.9% pme mesh/force 1.103 Step Time 4334000 8668.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60186e+03 2.41381e+04 1.79569e+04 2.14188e+02 3.35632e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58804e+04 -1.85604e+03 -2.59720e+05 6.25696e+02 -1.44803e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48093e+04 -8.99936e+04 7.64079e+04 2.93371e+02 -1.19377e+02 Constr. rmsd 3.15163e-06 DD step 4334999 vol min/aver 0.294 load imb.: force 9.9% pme mesh/force 1.155 Step Time 4335000 8670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52671e+03 2.44177e+04 1.78056e+04 1.89906e+02 3.43781e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62086e+04 -1.66634e+03 -2.60382e+05 6.53660e+02 -1.44809e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48746e+04 -8.99341e+04 7.63946e+04 2.93721e+02 1.20069e+02 Constr. rmsd 2.99858e-06 DD step 4335999 vol min/aver 0.299 load imb.: force 9.7% pme mesh/force 1.156 Step Time 4336000 8672.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45096e+03 2.40857e+04 1.80028e+04 1.82646e+02 3.42433e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61134e+04 -2.91164e+03 -2.58695e+05 6.48898e+02 -1.44698e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57342e+04 -8.89641e+04 7.64151e+04 2.98321e+02 -2.11839e+02 Constr. rmsd 2.98087e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4336999 vol min/aver 0.311! load imb.: force 10.3% pme mesh/force 1.159 Step Time 4337000 8674.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59923e+03 2.42953e+04 1.81987e+04 1.71579e+02 3.43786e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59623e+04 -2.30308e+03 -2.59096e+05 6.42761e+02 -1.44092e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53508e+04 -8.87408e+04 7.63978e+04 2.96269e+02 -9.52299e+01 Constr. rmsd 2.94262e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4337999 vol min/aver 0.326! load imb.: force 10.5% pme mesh/force 1.116 Step Time 4338000 8676.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54402e+03 2.45439e+04 1.79632e+04 1.86806e+02 3.47043e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61390e+04 -1.88041e+03 -2.58308e+05 6.36397e+02 -1.42705e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53725e+04 -8.73321e+04 7.62723e+04 2.96386e+02 7.53602e+01 Constr. rmsd 3.15339e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 4338999 vol min/aver 0.322! load imb.: force 10.2% pme mesh/force 1.118 Step Time 4339000 8678.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38382e+03 2.44446e+04 1.79052e+04 1.90653e+02 3.41736e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61143e+04 -2.16138e+03 -2.59313e+05 6.45014e+02 -1.44373e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50794e+04 -8.92939e+04 7.63087e+04 2.94817e+02 -1.54018e+01 Constr. rmsd 2.98735e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4339999 vol min/aver 0.318! load imb.: force 10.6% pme mesh/force 1.158 Step Time 4340000 8680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44911e+03 2.45425e+04 1.78608e+04 1.61205e+02 3.39261e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60867e+04 -1.84901e+03 -2.59137e+05 6.06723e+02 -1.43887e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53084e+04 -8.85783e+04 7.62400e+04 2.96042e+02 1.08088e+02 Constr. rmsd 2.99335e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4340999 vol min/aver 0.309! load imb.: force 9.4% pme mesh/force 1.155 Step Time 4341000 8682.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47115e+03 2.40632e+04 1.78505e+04 1.70244e+02 3.41808e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59905e+04 -1.44447e+03 -2.59806e+05 6.25726e+02 -1.44661e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53184e+04 -8.93423e+04 7.61465e+04 2.96096e+02 2.76555e+02 Constr. rmsd 3.12482e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4341999 vol min/aver 0.307! load imb.: force 8.5% pme mesh/force 1.137 Step Time 4342000 8684.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25713e+03 2.44026e+04 1.78340e+04 1.82584e+02 3.47288e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61921e+04 -1.42845e+03 -2.59631e+05 6.14238e+02 -1.44104e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55430e+04 -8.85612e+04 7.63341e+04 2.97298e+02 5.62841e+02 Constr. rmsd 2.94361e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 4342999 vol min/aver 0.293! load imb.: force 9.9% pme mesh/force 1.217 Step Time 4343000 8686.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49471e+03 2.44777e+04 1.80445e+04 2.21221e+02 3.41037e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59047e+04 -1.87855e+03 -2.59556e+05 6.13102e+02 -1.44268e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.40301e+04 -9.02382e+04 7.62754e+04 2.89200e+02 -4.84487e+02 Constr. rmsd 3.02130e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4343999 vol min/aver 0.311! load imb.: force 9.8% pme mesh/force 1.142 Step Time 4344000 8688.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52116e+03 2.47070e+04 1.79165e+04 1.68844e+02 3.38071e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61048e+04 -2.23848e+03 -2.59343e+05 6.11949e+02 -1.44170e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46654e+04 -8.95051e+04 7.63183e+04 2.92600e+02 -4.21674e+01 Constr. rmsd 2.91564e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4344999 vol min/aver 0.324! load imb.: force 10.2% pme mesh/force 1.189 Step Time 4345000 8690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26280e+03 2.44521e+04 1.77488e+04 1.92006e+02 3.37451e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59806e+04 -2.15673e+03 -2.59201e+05 6.09888e+02 -1.44737e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44669e+04 -9.02697e+04 7.63541e+04 2.91538e+02 -2.38509e+02 Constr. rmsd 2.94803e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4345999 vol min/aver 0.314! load imb.: force 12.3% pme mesh/force 1.168 Step Time 4346000 8692.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38521e+03 2.39104e+04 1.76899e+04 2.19790e+02 3.40717e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63031e+04 -2.09411e+03 -2.59705e+05 6.08704e+02 -1.45275e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51972e+04 -9.00777e+04 7.64544e+04 2.95447e+02 -1.99047e+02 Constr. rmsd 2.95732e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4346999 vol min/aver 0.320! load imb.: force 9.6% pme mesh/force 1.179 Step Time 4347000 8694.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42479e+03 2.40612e+04 1.78740e+04 1.69943e+02 3.44649e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62311e+04 -2.17944e+03 -2.59632e+05 6.11463e+02 -1.44993e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45258e+04 -9.04668e+04 7.64700e+04 2.91854e+02 -1.50083e+02 Constr. rmsd 3.01907e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4347999 vol min/aver 0.335! load imb.: force 8.6% pme mesh/force 1.089 Step Time 4348000 8696.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37707e+03 2.43771e+04 1.76600e+04 1.67737e+02 3.32472e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61874e+04 -1.79235e+03 -2.60303e+05 6.59065e+02 -1.45343e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48758e+04 -9.04667e+04 7.67415e+04 2.93727e+02 -4.88992e+01 Constr. rmsd 2.97195e-06 DD step 4348999 vol min/aver 0.333 load imb.: force 13.0% pme mesh/force 1.099 Step Time 4349000 8698.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36542e+03 2.40779e+04 1.77849e+04 2.15443e+02 3.45531e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62042e+04 -2.07203e+03 -2.59739e+05 6.65950e+02 -1.45042e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47303e+04 -9.03119e+04 7.67617e+04 2.92948e+02 5.22900e+02 Constr. rmsd 3.12492e-06 DD step 4349999 vol min/aver 0.342 load imb.: force 14.2% pme mesh/force 1.136 Step Time 4350000 8700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69083e+03 2.44645e+04 1.80740e+04 1.96556e+02 3.30417e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59029e+04 -2.12936e+03 -2.58669e+05 6.28532e+02 -1.43537e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46649e+04 -8.88723e+04 7.67786e+04 2.92598e+02 5.36191e+01 Constr. rmsd 3.03721e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4350999 vol min/aver 0.324! load imb.: force 13.3% pme mesh/force 1.142 Step Time 4351000 8702.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53734e+03 2.39965e+04 1.79391e+04 1.33532e+02 3.44166e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62158e+04 -2.18844e+03 -2.59672e+05 5.91597e+02 -1.45005e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52225e+04 -8.97824e+04 7.69199e+04 2.95583e+02 4.70407e+02 Constr. rmsd 2.99289e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4351999 vol min/aver 0.327! load imb.: force 11.1% pme mesh/force 1.147 Step Time 4352000 8704.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50998e+03 2.42908e+04 1.80065e+04 1.66678e+02 3.53317e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61148e+04 -2.61347e+03 -2.58654e+05 6.14090e+02 -1.44032e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62641e+04 -8.77675e+04 7.69772e+04 3.01158e+02 6.26839e+01 Constr. rmsd 3.09626e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4352999 vol min/aver 0.326! load imb.: force 12.6% pme mesh/force 1.141 Step Time 4353000 8706.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60006e+03 2.43561e+04 1.80002e+04 1.87810e+02 3.55781e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63747e+04 -2.31232e+03 -2.58242e+05 5.77164e+02 -1.42900e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54194e+04 -8.74809e+04 7.68800e+04 2.96637e+02 -7.77211e+01 Constr. rmsd 2.96371e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4353999 vol min/aver 0.341! load imb.: force 10.7% pme mesh/force 1.103 Step Time 4354000 8708.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42850e+03 2.45764e+04 1.78355e+04 2.17862e+02 3.38821e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60700e+04 -2.34386e+03 -2.58883e+05 6.09177e+02 -1.44101e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52931e+04 -8.88080e+04 7.69496e+04 2.95960e+02 -3.51577e+02 Constr. rmsd 2.99901e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 4354999 vol min/aver 0.322! load imb.: force 10.2% pme mesh/force 1.150 Step Time 4355000 8710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45179e+03 2.42837e+04 1.76505e+04 1.93441e+02 3.49797e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61380e+04 -1.28610e+03 -2.60016e+05 6.22828e+02 -1.44464e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53892e+04 -8.90744e+04 7.69443e+04 2.96475e+02 3.72746e+02 Constr. rmsd 2.92526e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4355999 vol min/aver 0.313! load imb.: force 9.5% pme mesh/force 1.109 Step Time 4356000 8712.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56146e+03 2.44590e+04 1.78907e+04 1.75205e+02 3.49010e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59868e+04 -2.11754e+03 -2.58991e+05 6.63038e+02 -1.43882e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53674e+04 -8.85150e+04 7.69305e+04 2.96358e+02 -3.68322e+02 Constr. rmsd 3.20967e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4356999 vol min/aver 0.319! load imb.: force 9.2% pme mesh/force 1.148 Step Time 4357000 8714.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41367e+03 2.41827e+04 1.78397e+04 1.37359e+02 3.47441e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60137e+04 -1.70418e+03 -2.59421e+05 6.28418e+02 -1.44436e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51039e+04 -8.93318e+04 7.70396e+04 2.94948e+02 5.63601e+02 Constr. rmsd 3.20754e-06 DD step 4357999 vol min/aver 0.323 load imb.: force 8.8% pme mesh/force 1.145 Step Time 4358000 8716.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62838e+03 2.41950e+04 1.78632e+04 1.69106e+02 3.45941e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61620e+04 -2.23625e+03 -2.59177e+05 6.27298e+02 -1.44309e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53516e+04 -8.89570e+04 7.71392e+04 2.96274e+02 1.55490e+02 Constr. rmsd 3.01668e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 4358999 vol min/aver 0.309! load imb.: force 9.2% pme mesh/force 1.157 Step Time 4359000 8718.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51501e+03 2.41594e+04 1.80005e+04 1.74610e+02 3.48904e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59905e+04 -2.06321e+03 -2.59171e+05 6.43621e+02 -1.44262e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46501e+04 -8.96115e+04 7.72486e+04 2.92519e+02 1.22600e+02 Constr. rmsd 3.00868e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 4359999 vol min/aver 0.329! load imb.: force 11.4% pme mesh/force 1.156 Step Time 4360000 8720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53718e+03 2.40585e+04 1.78564e+04 1.94600e+02 3.41909e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60907e+04 -1.71153e+03 -2.59859e+05 6.03486e+02 -1.44810e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45326e+04 -9.02778e+04 7.72963e+04 2.91890e+02 1.31576e+02 Constr. rmsd 3.05318e-06 DD step 4360999 vol min/aver 0.312 load imb.: force 10.0% pme mesh/force 1.119 Step Time 4361000 8722.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40188e+03 2.41178e+04 1.79755e+04 1.54097e+02 3.39860e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61333e+04 -2.36566e+03 -2.59310e+05 6.48535e+02 -1.44846e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44102e+04 -9.04359e+04 7.72269e+04 2.91235e+02 -2.33016e+01 Constr. rmsd 2.98884e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 4361999 vol min/aver 0.304! load imb.: force 8.6% pme mesh/force 1.175 Step Time 4362000 8724.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45367e+03 2.43577e+04 1.78467e+04 1.51150e+02 3.32224e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61428e+04 -2.31354e+03 -2.59386e+05 5.95970e+02 -1.44829e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54669e+04 -8.93623e+04 7.73154e+04 2.96891e+02 -5.54814e+01 Constr. rmsd 3.07474e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 4362999 vol min/aver 0.300! load imb.: force 11.9% pme mesh/force 1.095 Step Time 4363000 8726.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60762e+03 2.44532e+04 1.78661e+04 1.78941e+02 3.53127e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61019e+04 -1.73702e+03 -2.59565e+05 6.47363e+02 -1.43916e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53591e+04 -8.85566e+04 7.72956e+04 2.96314e+02 3.87765e+02 Constr. rmsd 3.00975e-06 DD step 4363999 vol min/aver 0.309 load imb.: force 10.6% pme mesh/force 1.125 Step Time 4364000 8728.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59418e+03 2.44105e+04 1.79067e+04 1.91392e+02 3.41024e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61639e+04 -2.26993e+03 -2.58769e+05 6.12914e+02 -1.43749e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51638e+04 -8.85849e+04 7.71521e+04 2.95268e+02 -5.78397e+02 Constr. rmsd 2.90033e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4364999 vol min/aver 0.293! load imb.: force 10.5% pme mesh/force 1.117 Step Time 4365000 8730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42090e+03 2.42356e+04 1.77572e+04 1.93838e+02 3.47487e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60444e+04 -1.47833e+03 -2.59712e+05 6.41825e+02 -1.44422e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53218e+04 -8.90997e+04 7.71458e+04 2.96114e+02 1.52437e+02 Constr. rmsd 2.89491e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4365999 vol min/aver 0.303! load imb.: force 10.2% pme mesh/force 1.128 Step Time 4366000 8732.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66722e+03 2.45233e+04 1.79659e+04 2.30896e+02 3.28275e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57895e+04 -1.81769e+03 -2.59254e+05 6.32559e+02 -1.43980e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48496e+04 -8.91300e+04 7.72315e+04 2.93587e+02 -1.03562e+03 Constr. rmsd 2.95172e-06 DD step 4366999 vol min/aver 0.336 load imb.: force 14.1% pme mesh/force 1.116 Step Time 4367000 8734.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38570e+03 2.42843e+04 1.78419e+04 1.93434e+02 3.42480e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58984e+04 -2.23931e+03 -2.59116e+05 6.68815e+02 -1.44658e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49008e+04 -8.97574e+04 7.74340e+04 2.93860e+02 -5.51045e+02 Constr. rmsd 3.02367e-06 DD step 4367999 vol min/aver 0.301 load imb.: force 10.6% pme mesh/force 1.099 Step Time 4368000 8736.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37297e+03 2.44378e+04 1.78306e+04 1.54609e+02 3.45685e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60072e+04 -2.27004e+03 -2.59077e+05 6.12137e+02 -1.44475e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53633e+04 -8.91114e+04 7.74982e+04 2.96336e+02 -1.60720e+02 Constr. rmsd 2.94849e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4368999 vol min/aver 0.300! load imb.: force 11.6% pme mesh/force 1.103 Step Time 4369000 8738.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61361e+03 2.41642e+04 1.78828e+04 1.98337e+02 3.41665e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61846e+04 -2.17216e+03 -2.59563e+05 6.52222e+02 -1.44622e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49004e+04 -8.97219e+04 7.77019e+04 2.93858e+02 4.13071e+01 Constr. rmsd 2.96446e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4369999 vol min/aver 0.281! load imb.: force 9.6% pme mesh/force 1.100 Step Time 4370000 8740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44251e+03 2.39827e+04 1.77846e+04 1.76658e+02 3.40016e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60568e+04 -2.61718e+03 -2.58755e+05 6.01934e+02 -1.44926e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50404e+04 -8.98860e+04 7.75608e+04 2.94608e+02 -8.82580e+01 Constr. rmsd 3.05811e-06 DD step 4370999 vol min/aver 0.293 load imb.: force 9.2% pme mesh/force 1.079 Step Time 4371000 8742.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44168e+03 2.38075e+04 1.78115e+04 1.77977e+02 3.42496e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58732e+04 -1.65741e+03 -2.59846e+05 6.09021e+02 -1.45357e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49631e+04 -9.03944e+04 7.76131e+04 2.94194e+02 1.72449e+02 Constr. rmsd 2.92164e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 4371999 vol min/aver 0.286! load imb.: force 12.2% pme mesh/force 1.114 Step Time 4372000 8744.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57748e+03 2.40073e+04 1.79425e+04 1.83748e+02 3.34546e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58339e+04 -2.35748e+03 -2.59146e+05 6.34800e+02 -1.44978e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52250e+04 -8.97529e+04 7.77358e+04 2.95596e+02 -2.23053e+02 Constr. rmsd 2.95158e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4372999 vol min/aver 0.289! load imb.: force 8.7% pme mesh/force 1.082 Step Time 4373000 8746.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46344e+03 2.42809e+04 1.77398e+04 1.62363e+02 3.46658e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59190e+04 -1.56052e+03 -2.59974e+05 6.32199e+02 -1.44871e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52457e+04 -8.96249e+04 7.77861e+04 2.95707e+02 4.45738e+02 Constr. rmsd 2.92610e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4373999 vol min/aver 0.282! load imb.: force 9.5% pme mesh/force 1.076 Step Time 4374000 8748.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57767e+03 2.39116e+04 1.78610e+04 1.59726e+02 3.41811e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60252e+04 -2.07915e+03 -2.59137e+05 6.26971e+02 -1.44636e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46363e+04 -8.99997e+04 7.77965e+04 2.92445e+02 -3.21193e+02 Constr. rmsd 2.96664e-06 DD step 4374999 vol min/aver 0.261 load imb.: force 15.1% pme mesh/force 1.034 Step Time 4375000 8750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39634e+03 2.45319e+04 1.79447e+04 1.71880e+02 3.35851e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57500e+04 -2.14059e+03 -2.58976e+05 6.63953e+02 -1.44299e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53949e+04 -8.89041e+04 7.77194e+04 2.96505e+02 -1.05514e+02 Constr. rmsd 2.97946e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4375999 vol min/aver 0.294! load imb.: force 10.9% pme mesh/force 1.070 Step Time 4376000 8752.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38992e+03 2.48113e+04 1.79233e+04 1.71857e+02 3.52495e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59248e+04 -1.94262e+03 -2.59138e+05 6.21733e+02 -1.43712e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55456e+04 -8.81667e+04 7.77160e+04 2.97312e+02 5.65418e+02 Constr. rmsd 2.95279e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4376999 vol min/aver 0.289! load imb.: force 10.6% pme mesh/force 1.074 Step Time 4377000 8754.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62159e+03 2.40445e+04 1.79741e+04 1.73037e+02 3.40046e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59773e+04 -2.45695e+03 -2.58584e+05 7.04579e+02 -1.44145e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56871e+04 -8.84580e+04 7.77611e+04 2.98069e+02 -3.43122e+02 Constr. rmsd 3.07080e-06 DD step 4377999 vol min/aver 0.291 load imb.: force 12.2% pme mesh/force 1.068 Step Time 4378000 8756.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48732e+03 2.45517e+04 1.79802e+04 1.84854e+02 3.32168e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58695e+04 -2.78922e+03 -2.57571e+05 6.04072e+02 -1.43361e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56479e+04 -8.77129e+04 7.78447e+04 2.97859e+02 -4.57715e+02 Constr. rmsd 3.11472e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4378999 vol min/aver 0.296! load imb.: force 15.5% pme mesh/force 1.051 Step Time 4379000 8758.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63567e+03 2.43646e+04 1.78456e+04 1.77077e+02 3.38443e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60581e+04 -2.22157e+03 -2.58857e+05 6.47433e+02 -1.43965e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57541e+04 -8.82111e+04 7.78572e+04 2.98428e+02 -1.14458e+02 Constr. rmsd 2.96917e-06 DD step 4379999 vol min/aver 0.300 load imb.: force 10.6% pme mesh/force 1.100 Step Time 4380000 8760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58233e+03 2.40986e+04 1.78527e+04 1.77192e+02 3.45179e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62525e+04 -2.40656e+03 -2.59187e+05 6.03791e+02 -1.44574e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51244e+04 -8.94499e+04 7.79658e+04 2.95057e+02 8.24419e+01 Constr. rmsd 2.91189e-06 DD step 4380999 vol min/aver 0.293 load imb.: force 12.1% pme mesh/force 1.114 Step Time 4381000 8762.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59320e+03 2.37770e+04 1.78033e+04 2.30594e+02 3.40254e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59869e+04 -2.26462e+03 -2.59613e+05 6.14443e+02 -1.45469e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.40346e+04 -9.14347e+04 7.81350e+04 2.89224e+02 -1.98556e+02 Constr. rmsd 2.99967e-06 DD step 4381999 vol min/aver 0.275 load imb.: force 11.0% pme mesh/force 1.104 Step Time 4382000 8764.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30248e+03 2.43694e+04 1.78315e+04 1.98133e+02 3.41347e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57069e+04 -1.53183e+03 -2.59958e+05 6.09428e+02 -1.45058e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43961e+04 -9.06620e+04 7.81532e+04 2.91159e+02 5.39462e+02 Constr. rmsd 3.04249e-06 DD step 4382999 vol min/aver 0.289 load imb.: force 11.0% pme mesh/force 1.112 Step Time 4383000 8766.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46989e+03 2.43295e+04 1.79157e+04 1.41993e+02 3.39209e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58861e+04 -2.74907e+03 -2.58997e+05 6.65189e+02 -1.44946e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48459e+04 -9.01001e+04 7.82213e+04 2.93566e+02 -3.93341e+02 Constr. rmsd 2.97771e-06 DD step 4383999 vol min/aver 0.295 load imb.: force 10.7% pme mesh/force 1.105 Step Time 4384000 8768.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44000e+03 2.40990e+04 1.78011e+04 2.00281e+02 3.44676e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61506e+04 -2.35406e+03 -2.59784e+05 6.07239e+02 -1.45393e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48018e+04 -9.05913e+04 7.83173e+04 2.93331e+02 -1.71924e+02 Constr. rmsd 3.00361e-06 DD step 4384999 vol min/aver 0.315 load imb.: force 10.3% pme mesh/force 1.118 Step Time 4385000 8770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37886e+03 2.37641e+04 1.78798e+04 1.38421e+02 3.54139e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62193e+04 -1.94051e+03 -2.59992e+05 5.83759e+02 -1.45427e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49347e+04 -9.04920e+04 7.82839e+04 2.94042e+02 3.53958e+02 Constr. rmsd 2.99358e-06 DD step 4385999 vol min/aver 0.313 load imb.: force 12.0% pme mesh/force 1.099 Step Time 4386000 8772.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33178e+03 2.43290e+04 1.80181e+04 1.48644e+02 3.49624e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61726e+04 -2.11922e+03 -2.59754e+05 6.11950e+02 -1.44765e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51023e+04 -8.96626e+04 7.83048e+04 2.94939e+02 7.62109e+02 Constr. rmsd 3.21527e-06 DD step 4386999 vol min/aver 0.334 load imb.: force 10.5% pme mesh/force 1.096 Step Time 4387000 8774.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35751e+03 2.42840e+04 1.78560e+04 2.02131e+02 3.31053e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60874e+04 -1.99346e+03 -2.59146e+05 5.70545e+02 -1.44471e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50216e+04 -8.94496e+04 7.81743e+04 2.94507e+02 -1.54763e+02 Constr. rmsd 3.03386e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4387999 vol min/aver 0.289! load imb.: force 12.3% pme mesh/force 1.089 Step Time 4388000 8776.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60546e+03 2.44585e+04 1.77587e+04 2.11872e+02 3.37083e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61187e+04 -1.85544e+03 -2.59539e+05 6.08465e+02 -1.44262e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50232e+04 -8.92393e+04 7.82214e+04 2.94516e+02 -2.18281e+02 Constr. rmsd 2.93225e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4388999 vol min/aver 0.280! load imb.: force 11.4% pme mesh/force 1.131 Step Time 4389000 8778.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59062e+03 2.43333e+04 1.78136e+04 2.06052e+02 3.42269e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60989e+04 -1.60770e+03 -2.59608e+05 6.15684e+02 -1.44135e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54162e+04 -8.87185e+04 7.81248e+04 2.96619e+02 -3.19922e+02 Constr. rmsd 2.91377e-06 DD step 4389999 vol min/aver 0.269 load imb.: force 12.3% pme mesh/force 1.081 Step Time 4390000 8780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53292e+03 2.45442e+04 1.77413e+04 1.73992e+02 3.44644e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59634e+04 -2.54553e+03 -2.58416e+05 6.22961e+02 -1.43936e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50768e+04 -8.88595e+04 7.81440e+04 2.94803e+02 -1.85841e+02 Constr. rmsd 3.01233e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4390999 vol min/aver 0.284! load imb.: force 8.6% pme mesh/force 1.123 Step Time 4391000 8782.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50931e+03 2.45981e+04 1.81580e+04 1.60099e+02 3.49541e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61486e+04 -2.38999e+03 -2.58755e+05 6.48650e+02 -1.43426e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49188e+04 -8.85076e+04 7.81722e+04 2.93957e+02 -3.97853e+02 Constr. rmsd 2.89087e-06 DD step 4391999 vol min/aver 0.272 load imb.: force 11.9% pme mesh/force 1.149 Step Time 4392000 8784.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58551e+03 2.42863e+04 1.78955e+04 1.60613e+02 3.57830e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61753e+04 -2.19452e+03 -2.58951e+05 6.08225e+02 -1.43856e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63910e+04 -8.74645e+04 7.82742e+04 3.01837e+02 1.03559e+02 Constr. rmsd 3.05460e-06 DD step 4392999 vol min/aver 0.279 load imb.: force 10.0% pme mesh/force 1.117 Step Time 4393000 8786.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50492e+03 2.44438e+04 1.78907e+04 1.92218e+02 3.43920e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60936e+04 -2.52156e+03 -2.58672e+05 6.23172e+02 -1.44006e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57083e+04 -8.82973e+04 7.83931e+04 2.98183e+02 1.73634e+00 Constr. rmsd 2.95578e-06 DD step 4393999 vol min/aver 0.272 load imb.: force 10.7% pme mesh/force 1.110 Step Time 4394000 8788.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42773e+03 2.40998e+04 1.78839e+04 1.80742e+02 3.35796e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58197e+04 -2.51365e+03 -2.58287e+05 6.12709e+02 -1.44418e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55468e+04 -8.88711e+04 7.83431e+04 2.97318e+02 -2.62557e+02 Constr. rmsd 3.09201e-06 DD step 4394999 vol min/aver 0.272 load imb.: force 11.2% pme mesh/force 1.127 Step Time 4395000 8790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51984e+03 2.43064e+04 1.78421e+04 1.71527e+02 3.34523e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58719e+04 -2.20245e+03 -2.58527e+05 5.89272e+02 -1.44083e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58764e+04 -8.82064e+04 7.85138e+04 2.99083e+02 -4.02649e+02 Constr. rmsd 3.03226e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 4395999 vol min/aver 0.283! load imb.: force 12.6% pme mesh/force 1.097 Step Time 4396000 8792.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48157e+03 2.44645e+04 1.79784e+04 1.86741e+02 3.37727e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60258e+04 -2.07899e+03 -2.58613e+05 6.03803e+02 -1.43574e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56874e+04 -8.78865e+04 7.85979e+04 2.98071e+02 -1.91925e+02 Constr. rmsd 3.01036e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 4396999 vol min/aver 0.280! load imb.: force 14.5% pme mesh/force 1.132 Step Time 4397000 8794.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47609e+03 2.40502e+04 1.78789e+04 1.67889e+02 3.47629e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60767e+04 -2.39504e+03 -2.58988e+05 5.60929e+02 -1.44696e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52369e+04 -8.94590e+04 7.85996e+04 2.95659e+02 -1.18521e+02 Constr. rmsd 3.07252e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 4397999 vol min/aver 0.287! load imb.: force 10.8% pme mesh/force 1.125 Step Time 4398000 8796.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35141e+03 2.42627e+04 1.80750e+04 1.95445e+02 3.46791e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61754e+04 -1.92355e+03 -2.59897e+05 6.01971e+02 -1.44690e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52062e+04 -8.94840e+04 7.87601e+04 2.95495e+02 2.34367e+01 Constr. rmsd 3.01966e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 4398999 vol min/aver 0.287! load imb.: force 8.1% pme mesh/force 1.119 Step Time 4399000 8798.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50972e+03 2.40623e+04 1.80259e+04 1.74025e+02 3.45283e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59796e+04 -1.69808e+03 -2.59290e+05 6.37400e+02 -1.44147e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54934e+04 -8.86533e+04 7.86392e+04 2.97032e+02 1.96923e+02 Constr. rmsd 3.00396e-06 DD step 4399999 vol min/aver 0.303 load imb.: force 9.2% pme mesh/force 1.118 Step Time 4400000 8800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61412e+03 2.39995e+04 1.80943e+04 1.75711e+02 3.42551e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57226e+04 -2.29749e+03 -2.58515e+05 6.13361e+02 -1.44167e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55043e+04 -8.86629e+04 7.87608e+04 2.97091e+02 9.88528e+01 Constr. rmsd 3.08307e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4400999 vol min/aver 0.291! load imb.: force 12.3% pme mesh/force 1.116 Step Time 4401000 8802.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45997e+03 2.41760e+04 1.78811e+04 2.13148e+02 3.54129e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60644e+04 -2.86279e+03 -2.58722e+05 6.10137e+02 -1.44639e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46515e+04 -8.99876e+04 7.89175e+04 2.92526e+02 -1.80710e+00 Constr. rmsd 2.90174e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4401999 vol min/aver 0.311! load imb.: force 13.4% pme mesh/force 1.078 Step Time 4402000 8804.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.74078e+03 2.41703e+04 1.80333e+04 1.78923e+02 3.37295e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60951e+04 -2.46891e+03 -2.58725e+05 5.94831e+02 -1.44007e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50233e+04 -8.89841e+04 7.89470e+04 2.94516e+02 1.24884e+02 Constr. rmsd 2.94373e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 4402999 vol min/aver 0.312! load imb.: force 12.6% pme mesh/force 1.098 Step Time 4403000 8806.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53483e+03 2.37388e+04 1.79955e+04 2.23097e+02 3.42616e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59597e+04 -2.00462e+03 -2.59334e+05 6.02090e+02 -1.44858e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53740e+04 -8.94843e+04 7.88472e+04 2.96393e+02 2.39376e+02 Constr. rmsd 2.97172e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4403999 vol min/aver 0.323! load imb.: force 11.0% pme mesh/force 1.095 Step Time 4404000 8808.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59727e+03 2.44108e+04 1.81032e+04 1.76568e+02 3.29471e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56582e+04 -2.23355e+03 -2.58212e+05 5.93839e+02 -1.43611e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52437e+04 -8.83674e+04 7.90052e+04 2.95696e+02 -1.41705e+02 Constr. rmsd 2.91075e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4404999 vol min/aver 0.351! load imb.: force 8.4% pme mesh/force 1.128 Step Time 4405000 8810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36415e+03 2.40871e+04 1.76665e+04 2.33458e+02 3.45180e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60321e+04 -2.11120e+03 -2.58794e+05 5.86306e+02 -1.44484e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54290e+04 -8.90550e+04 7.89301e+04 2.96688e+02 6.64010e+01 Constr. rmsd 2.98438e-06 DD step 4405999 vol min/aver 0.344 load imb.: force 9.0% pme mesh/force 1.108 Step Time 4406000 8812.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50307e+03 2.44478e+04 1.78628e+04 1.76871e+02 3.49327e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59935e+04 -2.56945e+03 -2.58692e+05 6.44146e+02 -1.44140e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56650e+04 -8.84751e+04 7.91252e+04 2.97951e+02 5.24003e+01 Constr. rmsd 3.02749e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4406999 vol min/aver 0.349! load imb.: force 15.1% pme mesh/force 1.050 Step Time 4407000 8814.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59249e+03 2.45637e+04 1.80453e+04 2.08627e+02 3.39966e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58040e+04 -2.51674e+03 -2.58561e+05 6.13956e+02 -1.43850e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54907e+04 -8.83595e+04 7.90549e+04 2.97018e+02 2.51039e+02 Constr. rmsd 3.02733e-06 DD step 4407999 vol min/aver 0.354 load imb.: force 10.4% pme mesh/force 1.137 Step Time 4408000 8816.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34875e+03 2.42086e+04 1.78486e+04 1.65284e+02 3.42196e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58892e+04 -2.44295e+03 -2.58281e+05 6.09636e+02 -1.44232e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56488e+04 -8.85834e+04 7.90363e+04 2.97864e+02 2.92658e+02 Constr. rmsd 2.98888e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4408999 vol min/aver 0.329! load imb.: force 10.5% pme mesh/force 1.085 Step Time 4409000 8818.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43669e+03 2.45497e+04 1.79597e+04 1.83054e+02 3.42152e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59541e+04 -2.40212e+03 -2.58671e+05 6.14546e+02 -1.43954e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54054e+04 -8.85488e+04 7.91419e+04 2.96562e+02 2.83300e+02 Constr. rmsd 2.98218e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4409999 vol min/aver 0.346! load imb.: force 9.8% pme mesh/force 1.148 Step Time 4410000 8820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43875e+03 2.44545e+04 1.79689e+04 1.92308e+02 3.45855e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61359e+04 -2.38108e+03 -2.59212e+05 6.34633e+02 -1.44310e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54613e+04 -8.88485e+04 7.91555e+04 2.96861e+02 -1.03400e+01 Constr. rmsd 3.09194e-06 DD step 4410999 vol min/aver 0.319 load imb.: force 13.1% pme mesh/force 1.107 Step Time 4411000 8822.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47857e+03 2.43218e+04 1.79836e+04 2.17805e+02 3.51573e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59206e+04 -1.74779e+03 -2.59608e+05 6.44736e+02 -1.44273e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49424e+04 -8.93310e+04 7.91071e+04 2.94083e+02 5.24399e+01 Constr. rmsd 3.18681e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4411999 vol min/aver 0.303! load imb.: force 12.0% pme mesh/force 1.110 Step Time 4412000 8824.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64954e+03 2.41160e+04 1.80217e+04 1.90851e+02 3.54938e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60954e+04 -2.37976e+03 -2.59065e+05 6.17195e+02 -1.44205e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53530e+04 -8.88517e+04 7.92199e+04 2.96281e+02 -3.12157e+01 Constr. rmsd 3.05532e-06 DD step 4412999 vol min/aver 0.329 load imb.: force 10.7% pme mesh/force 1.123 Step Time 4413000 8826.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44279e+03 2.46223e+04 1.81343e+04 1.72757e+02 3.44997e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58765e+04 -1.96158e+03 -2.58908e+05 5.93639e+02 -1.43578e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54245e+04 -8.81533e+04 7.92527e+04 2.96664e+02 8.87654e+01 Constr. rmsd 2.94704e-06 DD step 4413999 vol min/aver 0.323 load imb.: force 9.6% pme mesh/force 1.103 Step Time 4414000 8828.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54567e+03 2.44237e+04 1.80704e+04 1.98641e+02 3.40107e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61190e+04 -3.06827e+03 -2.57926e+05 6.30535e+02 -1.43606e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57808e+04 -8.78247e+04 7.93789e+04 2.98571e+02 -2.63213e+02 Constr. rmsd 3.08369e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4414999 vol min/aver 0.297! load imb.: force 9.7% pme mesh/force 1.111 Step Time 4415000 8830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53919e+03 2.42018e+04 1.79022e+04 1.57027e+02 3.57227e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61592e+04 -2.07518e+03 -2.59273e+05 6.30434e+02 -1.44186e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56325e+04 -8.85536e+04 7.93392e+04 2.97777e+02 2.82853e+02 Constr. rmsd 2.97949e-06 DD step 4415999 vol min/aver 0.313 load imb.: force 10.5% pme mesh/force 1.127 Step Time 4416000 8832.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50493e+03 2.42476e+04 1.78880e+04 1.90730e+02 3.43622e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60320e+04 -1.88712e+03 -2.60103e+05 6.35433e+02 -1.45055e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53225e+04 -8.97327e+04 7.94116e+04 2.96118e+02 4.49311e+02 Constr. rmsd 2.91717e-06 DD step 4416999 vol min/aver 0.310 load imb.: force 9.3% pme mesh/force 1.122 Step Time 4417000 8834.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62703e+03 2.42925e+04 1.79233e+04 1.65567e+02 3.38910e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61668e+04 -2.56826e+03 -2.58637e+05 6.23713e+02 -1.44018e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48545e+04 -8.91630e+04 7.95927e+04 2.93613e+02 -5.87639e+01 Constr. rmsd 2.96287e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4417999 vol min/aver 0.306! load imb.: force 11.6% pme mesh/force 1.133 Step Time 4418000 8836.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52591e+03 2.44326e+04 1.79678e+04 1.83988e+02 3.35046e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61960e+04 -1.74993e+03 -2.60301e+05 6.02000e+02 -1.44792e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52337e+04 -8.95579e+04 7.95853e+04 2.95643e+02 -6.74409e+02 Constr. rmsd 2.79865e-06 DD step 4418999 vol min/aver 0.307 load imb.: force 11.2% pme mesh/force 1.121 Step Time 4419000 8838.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23557e+03 2.45422e+04 1.78617e+04 1.89957e+02 3.37595e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62644e+04 -2.24935e+03 -2.59689e+05 6.34303e+02 -1.44835e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54281e+04 -8.94066e+04 7.96078e+04 2.96683e+02 1.59194e+02 Constr. rmsd 2.95546e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 4419999 vol min/aver 0.319! load imb.: force 9.1% pme mesh/force 1.133 Step Time 4420000 8840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38512e+03 2.40228e+04 1.78564e+04 1.59549e+02 3.45787e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62047e+04 -2.14084e+03 -2.60379e+05 6.14665e+02 -1.45818e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51858e+04 -9.06326e+04 7.97034e+04 2.95386e+02 -4.48720e+01 Constr. rmsd 2.94332e-06 DD step 4420999 vol min/aver 0.318 load imb.: force 8.5% pme mesh/force 1.133 Step Time 4421000 8842.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38516e+03 2.41267e+04 1.78801e+04 1.88831e+02 3.44806e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62785e+04 -1.80117e+03 -2.60133e+05 6.11040e+02 -1.45016e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41609e+04 -9.08547e+04 7.96996e+04 2.89900e+02 1.54841e+02 Constr. rmsd 2.89090e-06 DD step 4421999 vol min/aver 0.313 load imb.: force 8.4% pme mesh/force 1.116 Step Time 4422000 8844.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50640e+03 2.44185e+04 1.79653e+04 1.87343e+02 3.44024e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64052e+04 -2.13548e+03 -2.59944e+05 5.82438e+02 -1.44574e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47682e+04 -8.98062e+04 7.98243e+04 2.93151e+02 -1.76502e+02 Constr. rmsd 3.00098e-06 DD step 4422999 vol min/aver 0.308 load imb.: force 9.9% pme mesh/force 1.125 Step Time 4423000 8846.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46018e+03 2.43548e+04 1.77628e+04 1.77804e+02 3.47616e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62943e+04 -2.19147e+03 -2.60126e+05 6.25002e+02 -1.45167e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48288e+04 -9.03379e+04 7.98592e+04 2.93475e+02 2.37070e+02 Constr. rmsd 2.96913e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 4423999 vol min/aver 0.304! load imb.: force 10.4% pme mesh/force 1.102 Step Time 4424000 8848.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42291e+03 2.40050e+04 1.79592e+04 1.83779e+02 3.43065e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63617e+04 -1.99112e+03 -2.60391e+05 5.87544e+02 -1.45432e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46007e+04 -9.08310e+04 7.98866e+04 2.92254e+02 6.54025e+02 Constr. rmsd 2.95274e-06 DD step 4424999 vol min/aver 0.316 load imb.: force 12.2% pme mesh/force 1.113 Step Time 4425000 8850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44714e+03 2.42644e+04 1.79277e+04 1.87630e+02 3.49310e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62043e+04 -2.81304e+03 -2.59220e+05 6.17623e+02 -1.44891e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47980e+04 -9.00932e+04 7.98572e+04 2.93311e+02 -2.77931e+02 Constr. rmsd 3.00499e-06 DD step 4425999 vol min/aver 0.318 load imb.: force 10.0% pme mesh/force 1.146 Step Time 4426000 8852.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64003e+03 2.43444e+04 1.79756e+04 2.06918e+02 3.51859e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61912e+04 -2.46216e+03 -2.59096e+05 6.17300e+02 -1.44064e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49247e+04 -8.91393e+04 8.00750e+04 2.93988e+02 8.74531e+01 Constr. rmsd 2.93857e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 4426999 vol min/aver 0.313! load imb.: force 9.4% pme mesh/force 1.125 Step Time 4427000 8854.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41390e+03 2.40183e+04 1.78732e+04 1.69479e+02 3.38039e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63073e+04 -2.54767e+03 -2.59834e+05 6.43794e+02 -1.45576e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51743e+04 -9.04014e+04 7.99075e+04 2.95324e+02 -2.64890e+01 Constr. rmsd 2.85420e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4427999 vol min/aver 0.322! load imb.: force 10.0% pme mesh/force 1.094 Step Time 4428000 8856.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53274e+03 2.42374e+04 1.78036e+04 2.00864e+02 3.47007e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59728e+04 -2.22041e+03 -2.59139e+05 6.19217e+02 -1.44523e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48607e+04 -8.96623e+04 8.00040e+04 2.93646e+02 -4.73195e+01 Constr. rmsd 2.93654e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4428999 vol min/aver 0.325! load imb.: force 11.2% pme mesh/force 1.156 Step Time 4429000 8858.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62492e+03 2.43329e+04 1.80091e+04 1.81582e+02 3.53527e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61565e+04 -1.73125e+03 -2.59542e+05 6.18850e+02 -1.43814e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47071e+04 -8.91067e+04 7.99660e+04 2.92824e+02 4.08626e+02 Constr. rmsd 2.95449e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4429999 vol min/aver 0.325! load imb.: force 11.3% pme mesh/force 1.118 Step Time 4430000 8860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48833e+03 2.43328e+04 1.78354e+04 1.62257e+02 3.41181e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61104e+04 -1.60005e+03 -2.59564e+05 5.76411e+02 -1.44247e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54422e+04 -8.88045e+04 7.99720e+04 2.96758e+02 4.46140e+02 Constr. rmsd 3.02945e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4430999 vol min/aver 0.315! load imb.: force 11.6% pme mesh/force 1.147 Step Time 4431000 8862.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46639e+03 2.45706e+04 1.78669e+04 1.70849e+02 3.39295e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60916e+04 -2.17008e+03 -2.58850e+05 6.34586e+02 -1.43826e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56318e+04 -8.81944e+04 7.99524e+04 2.97773e+02 4.73533e+02 Constr. rmsd 3.07400e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4431999 vol min/aver 0.314! load imb.: force 12.6% pme mesh/force 1.104 Step Time 4432000 8864.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38415e+03 2.40382e+04 1.76864e+04 1.43800e+02 3.43754e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60424e+04 -2.25319e+03 -2.59322e+05 6.30778e+02 -1.45212e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53895e+04 -8.98222e+04 7.99974e+04 2.96477e+02 -3.29524e+01 Constr. rmsd 2.99889e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4432999 vol min/aver 0.316! load imb.: force 9.7% pme mesh/force 1.135 Step Time 4433000 8866.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69506e+03 2.40343e+04 1.81294e+04 2.20046e+02 3.32406e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58461e+04 -1.53673e+03 -2.59804e+05 6.36676e+02 -1.44455e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46785e+04 -8.97765e+04 8.01405e+04 2.92671e+02 1.33281e+02 Constr. rmsd 3.04321e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4433999 vol min/aver 0.318! load imb.: force 8.6% pme mesh/force 1.156 Step Time 4434000 8868.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39577e+03 2.42831e+04 1.80220e+04 2.00099e+02 3.42924e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60867e+04 -2.55070e+03 -2.59318e+05 6.40421e+02 -1.44811e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48983e+04 -8.99128e+04 8.02785e+04 2.93847e+02 1.98894e+02 Constr. rmsd 3.00346e-06 DD step 4434999 vol min/aver 0.289 load imb.: force 12.6% pme mesh/force 1.135 Step Time 4435000 8870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54076e+03 2.46427e+04 1.80579e+04 2.08825e+02 3.53277e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61844e+04 -2.09113e+03 -2.59458e+05 6.76799e+02 -1.43705e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55381e+04 -8.81670e+04 8.01420e+04 2.97272e+02 3.60396e+02 Constr. rmsd 3.00876e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4435999 vol min/aver 0.301! load imb.: force 11.1% pme mesh/force 1.135 Step Time 4436000 8872.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52666e+03 2.44702e+04 1.79191e+04 1.55889e+02 3.47697e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60401e+04 -1.70455e+03 -2.59806e+05 6.33422e+02 -1.44288e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55456e+04 -8.87424e+04 8.00565e+04 2.97312e+02 2.25018e+02 Constr. rmsd 2.96941e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4436999 vol min/aver 0.305! load imb.: force 12.1% pme mesh/force 1.133 Step Time 4437000 8874.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33447e+03 2.44886e+04 1.78925e+04 1.81256e+02 3.52587e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60726e+04 -2.28009e+03 -2.58719e+05 6.39796e+02 -1.43865e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56700e+04 -8.81946e+04 8.00445e+04 2.97978e+02 6.27513e+01 Constr. rmsd 3.02555e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4437999 vol min/aver 0.322! load imb.: force 7.9% pme mesh/force 1.122 Step Time 4438000 8876.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60835e+03 2.40097e+04 1.77712e+04 1.53260e+02 3.37387e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62042e+04 -2.47398e+03 -2.59407e+05 6.14855e+02 -1.45145e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47607e+04 -9.03847e+04 7.99581e+04 2.93111e+02 -4.93777e+02 Constr. rmsd 3.00843e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4438999 vol min/aver 0.319! load imb.: force 8.4% pme mesh/force 1.176 Step Time 4439000 8878.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57056e+03 2.44014e+04 1.79630e+04 2.22110e+02 3.51455e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59412e+04 -2.46364e+03 -2.59024e+05 6.52989e+02 -1.44222e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47715e+04 -8.94508e+04 8.00901e+04 2.93168e+02 -6.79844e+01 Constr. rmsd 2.96318e-06 DD step 4439999 vol min/aver 0.319 load imb.: force 10.3% pme mesh/force 1.149 Step Time 4440000 8880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57287e+03 2.40048e+04 1.78345e+04 1.59668e+02 3.42138e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62494e+04 -1.75682e+03 -2.60439e+05 6.42378e+02 -1.45311e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46365e+04 -9.06745e+04 8.02811e+04 2.92446e+02 1.14606e+02 Constr. rmsd 2.91429e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 4440999 vol min/aver 0.297! load imb.: force 10.7% pme mesh/force 1.144 Step Time 4441000 8882.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42163e+03 2.45259e+04 1.78836e+04 1.62245e+02 3.42903e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61900e+04 -2.32283e+03 -2.59551e+05 6.76617e+02 -1.44585e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51333e+04 -8.94519e+04 8.02305e+04 2.95105e+02 5.78949e+01 Constr. rmsd 2.92062e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4441999 vol min/aver 0.313! load imb.: force 10.2% pme mesh/force 1.143 Step Time 4442000 8884.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47663e+03 2.43107e+04 1.81353e+04 2.40776e+02 3.43795e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59802e+04 -2.68308e+03 -2.59311e+05 6.41261e+02 -1.44771e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45065e+04 -9.02650e+04 8.02700e+04 2.91750e+02 -4.26471e+02 Constr. rmsd 2.99776e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4442999 vol min/aver 0.303! load imb.: force 8.6% pme mesh/force 1.164 Step Time 4443000 8886.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54965e+03 2.39544e+04 1.80384e+04 1.46359e+02 3.60273e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59803e+04 -2.14760e+03 -2.59272e+05 6.78109e+02 -1.44469e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49110e+04 -8.95585e+04 8.02350e+04 2.93915e+02 -1.49090e+02 Constr. rmsd 3.02852e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4443999 vol min/aver 0.305! load imb.: force 14.8% pme mesh/force 1.139 Step Time 4444000 8888.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44367e+03 2.42865e+04 1.79642e+04 1.69957e+02 3.49933e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60083e+04 -2.06010e+03 -2.59095e+05 6.36239e+02 -1.44147e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50914e+04 -8.90551e+04 8.04286e+04 2.94881e+02 -1.43611e+02 Constr. rmsd 3.04980e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 4444999 vol min/aver 0.329! load imb.: force 9.4% pme mesh/force 1.057 Step Time 4445000 8890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45691e+03 2.42902e+04 1.78261e+04 2.12378e+02 3.48058e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57718e+04 -2.27475e+03 -2.58574e+05 6.54324e+02 -1.44157e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56634e+04 -8.84935e+04 8.03998e+04 2.97942e+02 4.89861e+02 Constr. rmsd 3.03110e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4445999 vol min/aver 0.337! load imb.: force 10.2% pme mesh/force 1.138 Step Time 4446000 8892.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50143e+03 2.46997e+04 1.81985e+04 1.62019e+02 3.51584e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60186e+04 -2.25466e+03 -2.58966e+05 6.89367e+02 -1.43435e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48067e+04 -8.86283e+04 8.04390e+04 2.93357e+02 -1.47329e+02 Constr. rmsd 2.98909e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4446999 vol min/aver 0.315! load imb.: force 8.7% pme mesh/force 1.093 Step Time 4447000 8894.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38306e+03 2.45962e+04 1.79476e+04 1.83121e+02 3.29485e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58660e+04 -2.40187e+03 -2.58816e+05 6.51178e+02 -1.44296e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60963e+04 -8.81997e+04 8.03797e+04 3.00259e+02 -6.61742e+02 Constr. rmsd 2.98624e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4447999 vol min/aver 0.309! load imb.: force 12.0% pme mesh/force 1.130 Step Time 4448000 8896.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33953e+03 2.42287e+04 1.79934e+04 2.00062e+02 3.40741e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62395e+04 -1.63249e+03 -2.59751e+05 6.42614e+02 -1.44332e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54239e+04 -8.89082e+04 8.03704e+04 2.96661e+02 -1.34412e+02 Constr. rmsd 3.17008e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 4448999 vol min/aver 0.306! load imb.: force 9.7% pme mesh/force 1.147 Step Time 4449000 8898.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46086e+03 2.42809e+04 1.79911e+04 1.75074e+02 3.45621e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58934e+04 -2.08180e+03 -2.58803e+05 6.79434e+02 -1.43948e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52256e+04 -8.87219e+04 8.05237e+04 2.95599e+02 2.63420e+02 Constr. rmsd 3.06589e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4449999 vol min/aver 0.323! load imb.: force 10.2% pme mesh/force 1.165 Step Time 4450000 8900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41458e+03 2.45587e+04 1.78636e+04 1.82126e+02 3.42034e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58595e+04 -2.87887e+03 -2.57821e+05 6.17522e+02 -1.43783e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61656e+04 -8.76175e+04 8.06142e+04 3.00631e+02 2.57009e+02 Constr. rmsd 3.09614e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4450999 vol min/aver 0.306! load imb.: force 9.1% pme mesh/force 1.145 Step Time 4451000 8902.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42865e+03 2.45658e+04 1.78222e+04 2.15786e+02 3.42895e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59728e+04 -1.76546e+03 -2.58287e+05 6.69055e+02 -1.42949e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55214e+04 -8.74279e+04 8.05921e+04 2.97182e+02 2.62986e+02 Constr. rmsd 3.03967e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4451999 vol min/aver 0.324! load imb.: force 14.4% pme mesh/force 1.134 Step Time 4452000 8904.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45984e+03 2.46895e+04 1.81878e+04 2.14014e+02 3.38670e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58568e+04 -2.64749e+03 -2.57947e+05 6.13905e+02 -1.43186e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51342e+04 -8.80514e+04 8.07459e+04 2.95110e+02 -3.39824e+01 Constr. rmsd 3.04749e-06 DD step 4452999 vol min/aver 0.309 load imb.: force 9.4% pme mesh/force 1.116 Step Time 4453000 8906.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40990e+03 2.44834e+04 1.78726e+04 2.13955e+02 3.40538e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59530e+04 -2.10787e+03 -2.58703e+05 6.00376e+02 -1.43872e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53235e+04 -8.85490e+04 8.09237e+04 2.96123e+02 7.55668e+02 Constr. rmsd 3.06877e-06 DD step 4453999 vol min/aver 0.313 load imb.: force 10.8% pme mesh/force 1.124 Step Time 4454000 8908.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39365e+03 2.43192e+04 1.78861e+04 1.73999e+02 3.49722e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59892e+04 -2.00783e+03 -2.59614e+05 6.06572e+02 -1.44756e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53515e+04 -8.94046e+04 8.09325e+04 2.96273e+02 3.30429e+02 Constr. rmsd 2.96650e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4454999 vol min/aver 0.295! load imb.: force 10.1% pme mesh/force 1.112 Step Time 4455000 8910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31480e+03 2.45033e+04 1.79407e+04 1.76509e+02 3.37874e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59543e+04 -2.64220e+03 -2.59084e+05 6.11427e+02 -1.44846e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49849e+04 -8.98611e+04 8.10419e+04 2.94311e+02 3.55850e+02 Constr. rmsd 2.92819e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4455999 vol min/aver 0.270! load imb.: force 9.8% pme mesh/force 1.121 Step Time 4456000 8912.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39269e+03 2.39859e+04 1.80239e+04 1.99671e+02 3.47362e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58670e+04 -2.39417e+03 -2.59534e+05 6.76408e+02 -1.45309e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48549e+04 -9.04538e+04 8.10142e+04 2.93615e+02 1.23494e+02 Constr. rmsd 2.98153e-06 DD step 4456999 vol min/aver 0.295 load imb.: force 10.9% pme mesh/force 1.146 Step Time 4457000 8914.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61925e+03 2.44314e+04 1.81733e+04 1.76825e+02 3.47236e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61081e+04 -2.89342e+03 -2.58841e+05 6.15526e+02 -1.44138e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52992e+04 -8.88385e+04 8.11543e+04 2.95993e+02 -5.99848e+00 Constr. rmsd 2.92728e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4457999 vol min/aver 0.291! load imb.: force 10.2% pme mesh/force 1.081 Step Time 4458000 8916.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62242e+03 2.44337e+04 1.82958e+04 2.05404e+02 3.45166e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62391e+04 -2.43364e+03 -2.59168e+05 6.11453e+02 -1.43742e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48565e+04 -8.88857e+04 8.11389e+04 2.93624e+02 -1.83715e+02 Constr. rmsd 2.89466e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4458999 vol min/aver 0.304! load imb.: force 12.6% pme mesh/force 1.155 Step Time 4459000 8918.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68304e+03 2.43313e+04 1.79564e+04 1.97015e+02 3.45746e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59988e+04 -2.31168e+03 -2.59122e+05 6.18069e+02 -1.44192e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46187e+04 -8.95730e+04 8.11794e+04 2.92351e+02 -2.77726e+02 Constr. rmsd 2.98008e-06 DD step 4459999 vol min/aver 0.303 load imb.: force 12.1% pme mesh/force 1.121 Step Time 4460000 8920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47248e+03 2.38560e+04 1.79928e+04 1.87400e+02 3.46730e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59455e+04 -3.23491e+03 -2.57976e+05 5.96526e+02 -1.44693e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46422e+04 -9.00512e+04 8.10916e+04 2.92476e+02 -3.56769e+02 Constr. rmsd 3.01104e-06 DD step 4460999 vol min/aver 0.281 load imb.: force 8.2% pme mesh/force 1.096 Step Time 4461000 8922.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33180e+03 2.45327e+04 1.78964e+04 1.78383e+02 3.44656e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60199e+04 -1.75857e+03 -2.59601e+05 6.41844e+02 -1.44312e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52515e+04 -8.90601e+04 8.11864e+04 2.95738e+02 3.87495e+02 Constr. rmsd 2.97545e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4461999 vol min/aver 0.292! load imb.: force 11.6% pme mesh/force 1.144 Step Time 4462000 8924.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56307e+03 2.43345e+04 1.79128e+04 2.06964e+02 3.52244e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61947e+04 -2.07450e+03 -2.59099e+05 6.46007e+02 -1.43793e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57828e+04 -8.80103e+04 8.11812e+04 2.98582e+02 2.01739e+02 Constr. rmsd 2.91448e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4462999 vol min/aver 0.302! load imb.: force 18.6% pme mesh/force 1.081 Step Time 4463000 8926.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47712e+03 2.43740e+04 1.80169e+04 1.98995e+02 3.41089e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60007e+04 -2.39266e+03 -2.59080e+05 5.77140e+02 -1.44417e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57897e+04 -8.86275e+04 8.10757e+04 2.98618e+02 -2.46741e+02 Constr. rmsd 2.92780e-06 DD step 4463999 vol min/aver 0.295 load imb.: force 13.3% pme mesh/force 1.151 Step Time 4464000 8928.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39638e+03 2.37254e+04 1.79135e+04 1.92179e+02 3.43922e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59975e+04 -2.46838e+03 -2.58933e+05 5.91809e+02 -1.45146e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57034e+04 -8.94422e+04 8.10065e+04 2.98156e+02 -2.32396e+02 Constr. rmsd 3.05149e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 4464999 vol min/aver 0.288! load imb.: force 10.2% pme mesh/force 1.127 Step Time 4465000 8930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35794e+03 2.42288e+04 1.79165e+04 1.58665e+02 3.49252e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60836e+04 -2.26676e+03 -2.59033e+05 6.61228e+02 -1.44400e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50308e+04 -8.93692e+04 8.12129e+04 2.94557e+02 -6.31883e+01 Constr. rmsd 2.92837e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4465999 vol min/aver 0.294! load imb.: force 10.3% pme mesh/force 1.157 Step Time 4466000 8932.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40531e+03 2.49333e+04 1.78557e+04 1.57581e+02 3.39626e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57230e+04 -2.22892e+03 -2.58377e+05 5.99479e+02 -1.43536e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48582e+04 -8.86775e+04 8.12448e+04 2.93632e+02 2.63006e+01 Constr. rmsd 3.08160e-06 DD step 4466999 vol min/aver 0.306 load imb.: force 11.2% pme mesh/force 1.099 Step Time 4467000 8934.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53777e+03 2.45147e+04 1.79397e+04 2.21569e+02 3.50423e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59113e+04 -1.80716e+03 -2.59449e+05 6.30318e+02 -1.43997e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56754e+04 -8.83215e+04 8.13744e+04 2.98007e+02 3.10350e+02 Constr. rmsd 2.84341e-06 DD step 4467999 vol min/aver 0.311 load imb.: force 11.4% pme mesh/force 1.138 Step Time 4468000 8936.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51644e+03 2.45016e+04 1.79746e+04 1.94387e+02 3.44215e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61880e+04 -2.29011e+03 -2.58601e+05 5.47314e+02 -1.43526e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50747e+04 -8.84516e+04 8.14411e+04 2.94791e+02 3.65663e+02 Constr. rmsd 3.02351e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4468999 vol min/aver 0.306! load imb.: force 10.1% pme mesh/force 1.136 Step Time 4469000 8938.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47071e+03 2.45894e+04 1.79590e+04 1.65415e+02 3.41326e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61304e+04 -3.25682e+03 -2.57996e+05 6.37674e+02 -1.43887e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55039e+04 -8.83830e+04 8.14415e+04 2.97089e+02 -1.98183e+02 Constr. rmsd 3.09231e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4469999 vol min/aver 0.298! load imb.: force 12.9% pme mesh/force 1.136 Step Time 4470000 8940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43477e+03 2.43884e+04 1.78917e+04 2.15560e+02 3.55401e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62060e+04 -2.17536e+03 -2.58609e+05 6.24369e+02 -1.43470e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58439e+04 -8.76260e+04 8.13153e+04 2.98909e+02 1.84408e+02 Constr. rmsd 3.11283e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4470999 vol min/aver 0.303! load imb.: force 9.8% pme mesh/force 1.131 Step Time 4471000 8942.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55609e+03 2.45614e+04 1.80388e+04 1.94699e+02 3.42689e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60557e+04 -2.65999e+03 -2.58056e+05 6.34502e+02 -1.43248e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54927e+04 -8.77551e+04 8.13196e+04 2.97029e+02 -4.60960e+02 Constr. rmsd 2.94379e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4471999 vol min/aver 0.323! load imb.: force 9.9% pme mesh/force 1.155 Step Time 4472000 8944.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32811e+03 2.39294e+04 1.80304e+04 1.97120e+02 3.41625e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60421e+04 -2.47413e+03 -2.58747e+05 6.41808e+02 -1.44636e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50377e+04 -8.95980e+04 8.14040e+04 2.94593e+02 4.00296e+02 Constr. rmsd 2.97613e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4472999 vol min/aver 0.353! load imb.: force 7.5% pme mesh/force 1.162 Step Time 4473000 8946.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48759e+03 2.45625e+04 1.78546e+04 1.64158e+02 3.44775e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59379e+04 -2.29285e+03 -2.58717e+05 6.37210e+02 -1.43918e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45403e+04 -8.93775e+04 8.15156e+04 2.91931e+02 9.70090e+01 Constr. rmsd 2.89738e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4473999 vol min/aver 0.338! load imb.: force 11.3% pme mesh/force 1.161 Step Time 4474000 8948.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32419e+03 2.45180e+04 1.76680e+04 1.90731e+02 3.46965e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58664e+04 -2.16153e+03 -2.59914e+05 6.31311e+02 -1.45408e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48099e+04 -9.05977e+04 8.16021e+04 2.93374e+02 3.80132e+01 Constr. rmsd 2.88153e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4474999 vol min/aver 0.332! load imb.: force 10.6% pme mesh/force 1.154 Step Time 4475000 8950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46365e+03 2.42529e+04 1.79550e+04 1.84133e+02 3.38732e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59601e+04 -2.17349e+03 -2.59291e+05 5.95953e+02 -1.44666e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53344e+04 -8.93313e+04 8.17144e+04 2.96181e+02 -2.23986e+02 Constr. rmsd 3.01243e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4475999 vol min/aver 0.328! load imb.: force 9.2% pme mesh/force 1.123 Step Time 4476000 8952.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64594e+03 2.42243e+04 1.79761e+04 1.40349e+02 3.39116e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59752e+04 -2.69424e+03 -2.58761e+05 6.26679e+02 -1.44476e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45173e+04 -8.99584e+04 8.18260e+04 2.91808e+02 -3.93812e+02 Constr. rmsd 2.88777e-06 DD step 4476999 vol min/aver 0.330 load imb.: force 10.5% pme mesh/force 1.148 Step Time 4477000 8954.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60254e+03 2.41963e+04 1.78633e+04 2.04213e+02 3.49041e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60063e+04 -2.94177e+03 -2.58731e+05 5.93009e+02 -1.44717e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57241e+04 -8.89925e+04 8.19898e+04 2.98268e+02 -1.34608e+02 Constr. rmsd 3.01835e-06 DD step 4477999 vol min/aver 0.340 load imb.: force 8.6% pme mesh/force 1.126 Step Time 4478000 8956.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53779e+03 2.43252e+04 1.78997e+04 1.85347e+02 3.43366e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63876e+04 -1.78246e+03 -2.59645e+05 5.90184e+02 -1.44068e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55328e+04 -8.85354e+04 8.19269e+04 2.97244e+02 2.93259e+02 Constr. rmsd 2.95074e-06 DD step 4478999 vol min/aver 0.315 load imb.: force 11.9% pme mesh/force 1.154 Step Time 4479000 8958.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61468e+03 2.42160e+04 1.77885e+04 2.03261e+02 3.55143e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63684e+04 -2.81101e+03 -2.59077e+05 5.98483e+02 -1.44548e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56429e+04 -8.89048e+04 8.19751e+04 2.97833e+02 -2.42477e+02 Constr. rmsd 3.00795e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4479999 vol min/aver 0.338! load imb.: force 9.5% pme mesh/force 1.118 Step Time 4480000 8960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42121e+03 2.40374e+04 1.77736e+04 2.21824e+02 3.36680e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63469e+04 -2.38666e+03 -2.59705e+05 6.02271e+02 -1.45321e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48008e+04 -9.05203e+04 8.20227e+04 2.93326e+02 -3.02813e+02 Constr. rmsd 3.08018e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4480999 vol min/aver 0.345! load imb.: force 11.5% pme mesh/force 1.086 Step Time 4481000 8962.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28971e+03 2.45289e+04 1.77300e+04 1.97432e+02 3.49207e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65649e+04 -2.45093e+03 -2.59670e+05 6.66334e+02 -1.44651e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49182e+04 -8.97332e+04 8.20270e+04 2.93954e+02 1.09994e+02 Constr. rmsd 2.99415e-06 DD step 4481999 vol min/aver 0.317 load imb.: force 11.6% pme mesh/force 1.107 Step Time 4482000 8964.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41678e+03 2.38628e+04 1.78049e+04 1.89218e+02 3.42818e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65919e+04 -2.05784e+03 -2.60493e+05 6.77365e+02 -1.45580e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42155e+04 -9.13646e+04 8.20818e+04 2.90193e+02 -1.20632e+02 Constr. rmsd 2.99561e-06 DD step 4482999 vol min/aver 0.322 load imb.: force 10.7% pme mesh/force 1.109 Step Time 4483000 8966.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49368e+03 2.36886e+04 1.78347e+04 1.69615e+02 3.38253e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64982e+04 -2.36776e+03 -2.60379e+05 6.41624e+02 -1.46038e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.39530e+04 -9.20851e+04 8.22079e+04 2.88787e+02 -9.65257e+01 Constr. rmsd 2.91443e-06 DD step 4483999 vol min/aver 0.340 load imb.: force 11.0% pme mesh/force 1.105 Step Time 4484000 8968.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48526e+03 2.41459e+04 1.82170e+04 2.32544e+02 3.45485e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61427e+04 -2.59661e+03 -2.59472e+05 5.79105e+02 -1.44811e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45706e+04 -9.02407e+04 8.21418e+04 2.92093e+02 8.34964e+01 Constr. rmsd 2.94115e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 4484999 vol min/aver 0.353! load imb.: force 8.8% pme mesh/force 1.148 Step Time 4485000 8970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46215e+03 2.38408e+04 1.79920e+04 1.67719e+02 3.40427e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64041e+04 -1.60039e+03 -2.61054e+05 6.19849e+02 -1.45763e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53487e+04 -9.04143e+04 8.22115e+04 2.96258e+02 5.61018e+02 Constr. rmsd 3.13092e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 4485999 vol min/aver 0.347! load imb.: force 9.1% pme mesh/force 1.148 Step Time 4486000 8972.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67330e+03 2.41829e+04 1.78266e+04 1.99369e+02 3.38030e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64598e+04 -2.77232e+03 -2.59417e+05 5.81384e+02 -1.44885e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47406e+04 -9.01446e+04 8.22693e+04 2.93003e+02 -1.65622e+02 Constr. rmsd 2.84256e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4486999 vol min/aver 0.352! load imb.: force 9.6% pme mesh/force 1.093 Step Time 4487000 8974.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65561e+03 2.40720e+04 1.79588e+04 1.50617e+02 3.43314e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62983e+04 -2.71869e+03 -2.59374e+05 6.47271e+02 -1.44877e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52864e+04 -8.95904e+04 8.23290e+04 2.95924e+02 -3.40093e+02 Constr. rmsd 3.05112e-06 DD step 4487999 vol min/aver 0.340 load imb.: force 9.2% pme mesh/force 1.113 Step Time 4488000 8976.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45920e+03 2.40604e+04 1.79101e+04 1.95094e+02 3.42561e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63146e+04 -2.16410e+03 -2.60049e+05 6.45537e+02 -1.45202e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53854e+04 -8.98170e+04 8.23319e+04 2.96454e+02 1.20014e+02 Constr. rmsd 2.98385e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4488999 vol min/aver 0.335! load imb.: force 7.4% pme mesh/force 1.090 Step Time 4489000 8978.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52711e+03 2.43254e+04 1.80829e+04 1.73298e+02 3.41608e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58418e+04 -2.67354e+03 -2.58818e+05 6.25515e+02 -1.44499e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48591e+04 -8.96404e+04 8.24149e+04 2.93637e+02 -3.10864e+02 Constr. rmsd 3.15876e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4489999 vol min/aver 0.322! load imb.: force 9.3% pme mesh/force 1.086 Step Time 4490000 8980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37891e+03 2.44916e+04 1.77633e+04 1.65053e+02 3.42500e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60220e+04 -1.76800e+03 -2.60160e+05 6.31781e+02 -1.45051e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55541e+04 -8.94967e+04 8.25267e+04 2.97358e+02 1.38570e+02 Constr. rmsd 3.01769e-06 DD step 4490999 vol min/aver 0.331 load imb.: force 11.4% pme mesh/force 1.100 Step Time 4491000 8982.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48754e+03 2.44882e+04 1.79092e+04 1.98797e+02 3.45962e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62109e+04 -2.16297e+03 -2.59985e+05 6.05538e+02 -1.44788e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53048e+04 -8.94830e+04 8.24975e+04 2.96023e+02 1.53645e+02 Constr. rmsd 3.00672e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4491999 vol min/aver 0.344! load imb.: force 11.1% pme mesh/force 1.104 Step Time 4492000 8984.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25914e+03 2.45106e+04 1.80801e+04 2.09735e+02 3.43849e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57524e+04 -2.47673e+03 -2.59062e+05 6.28916e+02 -1.44660e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52630e+04 -8.93967e+04 8.24814e+04 2.95799e+02 -4.79196e+02 Constr. rmsd 3.09090e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4492999 vol min/aver 0.326! load imb.: force 10.3% pme mesh/force 1.101 Step Time 4493000 8986.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60034e+03 2.44211e+04 1.80768e+04 2.19728e+02 3.34383e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59311e+04 -2.74130e+03 -2.59044e+05 6.50096e+02 -1.44542e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52600e+04 -8.92822e+04 8.24854e+04 2.95783e+02 -5.70126e+02 Constr. rmsd 3.05782e-06 DD step 4493999 vol min/aver 0.295 load imb.: force 12.7% pme mesh/force 1.087 Step Time 4494000 8988.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53280e+03 2.44091e+04 1.79425e+04 1.85245e+02 3.42688e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60316e+04 -1.94900e+03 -2.59502e+05 6.47028e+02 -1.44275e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56328e+04 -8.86427e+04 8.24854e+04 2.97779e+02 -1.11082e+02 Constr. rmsd 3.19578e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4494999 vol min/aver 0.276! load imb.: force 9.5% pme mesh/force 1.090 Step Time 4495000 8990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49113e+03 2.42650e+04 1.79869e+04 2.07372e+02 3.54786e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60512e+04 -1.86486e+03 -2.59155e+05 5.99802e+02 -1.43871e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54806e+04 -8.83905e+04 8.24423e+04 2.96964e+02 5.18683e+02 Constr. rmsd 3.03873e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4495999 vol min/aver 0.289! load imb.: force 9.7% pme mesh/force 1.099 Step Time 4496000 8992.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46773e+03 2.42248e+04 1.78804e+04 2.11128e+02 3.41088e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62728e+04 -1.56433e+03 -2.59561e+05 6.05877e+02 -1.44051e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54095e+04 -8.86418e+04 8.27185e+04 2.96584e+02 6.77205e+02 Constr. rmsd 2.99428e-06 DD step 4496999 vol min/aver 0.288 load imb.: force 11.0% pme mesh/force 1.050 Step Time 4497000 8994.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37692e+03 2.43406e+04 1.79845e+04 1.82576e+02 3.42083e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57825e+04 -2.81849e+03 -2.58241e+05 6.17528e+02 -1.44354e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53149e+04 -8.90387e+04 8.26697e+04 2.96077e+02 -1.00282e+00 Constr. rmsd 3.11186e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4497999 vol min/aver 0.306! load imb.: force 12.3% pme mesh/force 1.100 Step Time 4498000 8996.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41801e+03 2.43349e+04 1.79312e+04 1.88011e+02 3.37956e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58222e+04 -2.53616e+03 -2.58549e+05 6.42668e+02 -1.44369e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45556e+04 -8.98131e+04 8.27014e+04 2.92013e+02 -3.93911e+02 Constr. rmsd 3.04669e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 4498999 vol min/aver 0.294! load imb.: force 7.7% pme mesh/force 1.120 Step Time 4499000 8998.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31628e+03 2.42447e+04 1.78806e+04 1.84519e+02 3.44274e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58843e+04 -2.08391e+03 -2.59800e+05 6.07439e+02 -1.45324e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47433e+04 -9.05803e+04 8.28353e+04 2.93018e+02 5.63303e+01 Constr. rmsd 2.93319e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4499999 vol min/aver 0.313! load imb.: force 9.7% pme mesh/force 1.079 Step Time 4500000 9000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51357e+03 2.44096e+04 1.78864e+04 1.67572e+02 3.37070e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60295e+04 -2.07208e+03 -2.59534e+05 6.30790e+02 -1.44598e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51433e+04 -8.94545e+04 8.30182e+04 2.95158e+02 1.42696e+02 Constr. rmsd 3.06295e-06 DD step 4500999 vol min/aver 0.332 load imb.: force 11.5% pme mesh/force 1.100 Step Time 4501000 9002.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61937e+03 2.44703e+04 1.78155e+04 2.24032e+02 3.43512e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62282e+04 -2.31438e+03 -2.59130e+05 6.18589e+02 -1.44034e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53388e+04 -8.86949e+04 8.30111e+04 2.96205e+02 2.77147e+02 Constr. rmsd 2.91341e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4501999 vol min/aver 0.343! load imb.: force 9.7% pme mesh/force 1.084 Step Time 4502000 9004.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49105e+03 2.36311e+04 1.77684e+04 2.23964e+02 3.45598e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64494e+04 -2.58178e+03 -2.59668e+05 6.30419e+02 -1.45600e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49803e+04 -9.06196e+04 8.30321e+04 2.94286e+02 2.91542e+02 Constr. rmsd 2.93917e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4502999 vol min/aver 0.332! load imb.: force 12.7% pme mesh/force 1.130 Step Time 4503000 9006.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36968e+03 2.43280e+04 1.78189e+04 2.25911e+02 3.30980e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61337e+04 -1.64571e+03 -2.60188e+05 6.49813e+02 -1.44998e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47047e+04 -9.02931e+04 8.30652e+04 2.92811e+02 2.40503e+02 Constr. rmsd 3.11169e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4503999 vol min/aver 0.342! load imb.: force 11.5% pme mesh/force 1.073 Step Time 4504000 9008.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50844e+03 2.46329e+04 1.80060e+04 2.08096e+02 3.46262e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58087e+04 -2.27051e+03 -2.59210e+05 6.34656e+02 -1.44219e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57437e+04 -8.84753e+04 8.30332e+04 2.98373e+02 -1.21738e+02 Constr. rmsd 2.93550e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4504999 vol min/aver 0.348! load imb.: force 10.1% pme mesh/force 1.111 Step Time 4505000 9010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47183e+03 2.40933e+04 1.79608e+04 1.67018e+02 3.52278e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62807e+04 -2.48370e+03 -2.58551e+05 6.40771e+02 -1.43897e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57313e+04 -8.81659e+04 8.29889e+04 2.98306e+02 3.31019e+02 Constr. rmsd 3.10899e-06 DD step 4505999 vol min/aver 0.331 load imb.: force 12.1% pme mesh/force 1.120 Step Time 4506000 9012.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47511e+03 2.41920e+04 1.78851e+04 2.02865e+02 3.48609e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61290e+04 -2.79978e+03 -2.58521e+05 6.21883e+02 -1.44329e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58582e+04 -8.84704e+04 8.28235e+04 2.98985e+02 -2.23998e+00 Constr. rmsd 2.96106e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 4506999 vol min/aver 0.299! load imb.: force 10.4% pme mesh/force 1.112 Step Time 4507000 9014.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47285e+03 2.46171e+04 1.80043e+04 2.00977e+02 3.32711e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61657e+04 -2.16992e+03 -2.59127e+05 6.56984e+02 -1.43852e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52505e+04 -8.86018e+04 8.28685e+04 2.95732e+02 -1.01128e+02 Constr. rmsd 2.95829e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 4507999 vol min/aver 0.295! load imb.: force 11.4% pme mesh/force 1.068 Step Time 4508000 9016.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43818e+03 2.46438e+04 1.77834e+04 1.66332e+02 3.47992e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62588e+04 -2.29202e+03 -2.59329e+05 6.44132e+02 -1.44207e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48892e+04 -8.93176e+04 8.30784e+04 2.93799e+02 -1.54676e+02 Constr. rmsd 2.93582e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4508999 vol min/aver 0.311! load imb.: force 11.6% pme mesh/force 1.163 Step Time 4509000 9018.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43259e+03 2.41407e+04 1.80125e+04 1.91978e+02 3.42637e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61333e+04 -2.25887e+03 -2.59449e+05 5.98994e+02 -1.44771e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51755e+04 -8.95954e+04 8.31889e+04 2.95331e+02 2.01420e+02 Constr. rmsd 3.01356e-06 DD step 4509999 vol min/aver 0.324 load imb.: force 10.3% pme mesh/force 1.128 Step Time 4510000 9020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62127e+03 2.43974e+04 1.79187e+04 2.03774e+02 3.44935e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61341e+04 -2.79149e+03 -2.58482e+05 6.19859e+02 -1.43929e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50056e+04 -8.89238e+04 8.32226e+04 2.94422e+02 1.17027e+01 Constr. rmsd 3.01175e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 4510999 vol min/aver 0.297! load imb.: force 10.2% pme mesh/force 1.162 Step Time 4511000 9022.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50050e+03 2.41685e+04 1.79244e+04 1.84215e+02 3.31333e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60554e+04 -2.15722e+03 -2.59619e+05 5.95793e+02 -1.45035e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47954e+04 -9.02392e+04 8.31745e+04 2.93297e+02 -1.11718e+02 Constr. rmsd 2.96760e-06 DD step 4511999 vol min/aver 0.344 load imb.: force 12.2% pme mesh/force 1.105 Step Time 4512000 9024.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63054e+03 2.44830e+04 1.79075e+04 1.95008e+02 3.47415e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60794e+04 -2.12370e+03 -2.59577e+05 6.12591e+02 -1.44319e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48811e+04 -8.94377e+04 8.33046e+04 2.93755e+02 -5.03870e+01 Constr. rmsd 3.03640e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4512999 vol min/aver 0.348! load imb.: force 11.0% pme mesh/force 1.124 Step Time 4513000 9026.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58592e+03 2.42024e+04 1.80931e+04 1.84808e+02 3.46995e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58203e+04 -2.40833e+03 -2.58796e+05 6.27127e+02 -1.44221e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55629e+04 -8.86578e+04 8.31364e+04 2.97405e+02 2.89947e+02 Constr. rmsd 3.13054e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4513999 vol min/aver 0.354! load imb.: force 11.4% pme mesh/force 1.088 Step Time 4514000 9028.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38738e+03 2.48654e+04 1.79609e+04 1.77383e+02 3.33808e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59653e+04 -2.42902e+03 -2.58430e+05 6.79541e+02 -1.43485e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53861e+04 -8.80991e+04 8.31842e+04 2.96458e+02 1.73091e+02 Constr. rmsd 2.97425e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4514999 vol min/aver 0.348! load imb.: force 10.3% pme mesh/force 1.183 Step Time 4515000 9030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57434e+03 2.42867e+04 1.79207e+04 2.05516e+02 3.40427e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61754e+04 -2.08482e+03 -2.59491e+05 6.08586e+02 -1.44400e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55179e+04 -8.88823e+04 8.33479e+04 2.97164e+02 3.48051e+02 Constr. rmsd 2.99357e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4515999 vol min/aver 0.357! load imb.: force 9.3% pme mesh/force 1.105 Step Time 4516000 9032.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56468e+03 2.46197e+04 1.77989e+04 2.21442e+02 3.49761e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60766e+04 -1.96700e+03 -2.59644e+05 6.06852e+02 -1.44226e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55452e+04 -8.86804e+04 8.34131e+04 2.97310e+02 4.73247e+02 Constr. rmsd 2.87682e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4516999 vol min/aver 0.357! load imb.: force 9.7% pme mesh/force 1.124 Step Time 4517000 9034.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56514e+03 2.43763e+04 1.77631e+04 2.00113e+02 3.50310e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63444e+04 -2.71215e+03 -2.58635e+05 6.51290e+02 -1.43944e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58780e+04 -8.80657e+04 8.34438e+04 2.99091e+02 -4.37134e+02 Constr. rmsd 3.11616e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 4517999 vol min/aver 0.339! load imb.: force 9.9% pme mesh/force 1.104 Step Time 4518000 9036.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67403e+03 2.45143e+04 1.78075e+04 2.08078e+02 3.47387e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61443e+04 -2.49309e+03 -2.58197e+05 6.26896e+02 -1.43242e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60330e+04 -8.72085e+04 8.35422e+04 2.99921e+02 1.11592e+02 Constr. rmsd 3.04396e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4518999 vol min/aver 0.338! load imb.: force 9.1% pme mesh/force 1.092 Step Time 4519000 9038.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54080e+03 2.45762e+04 1.78948e+04 1.82607e+02 3.41376e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60453e+04 -2.83138e+03 -2.58460e+05 6.52297e+02 -1.43986e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57510e+04 -8.82351e+04 8.34849e+04 2.98411e+02 1.52578e+02 Constr. rmsd 3.09004e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 4519999 vol min/aver 0.333! load imb.: force 9.8% pme mesh/force 1.095 Step Time 4520000 9040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55491e+03 2.43698e+04 1.77277e+04 1.91791e+02 3.38935e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60106e+04 -2.29256e+03 -2.59614e+05 6.12555e+02 -1.45050e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52048e+04 -8.98452e+04 8.35489e+04 2.95488e+02 -3.93164e+02 Constr. rmsd 2.88948e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4520999 vol min/aver 0.345! load imb.: force 9.5% pme mesh/force 1.142 Step Time 4521000 9042.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42667e+03 2.44581e+04 1.80336e+04 1.66460e+02 3.53947e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60287e+04 -2.95003e+03 -2.58511e+05 6.31052e+02 -1.44177e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52391e+04 -8.89377e+04 8.35442e+04 2.95672e+02 9.16150e+00 Constr. rmsd 2.93758e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4521999 vol min/aver 0.347! load imb.: force 9.5% pme mesh/force 1.094 Step Time 4522000 9044.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61987e+03 2.46302e+04 1.78326e+04 1.85794e+02 3.34156e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60518e+04 -1.92549e+03 -2.60009e+05 6.11471e+02 -1.44661e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55050e+04 -8.91562e+04 8.37738e+04 2.97095e+02 2.31160e+02 Constr. rmsd 2.94858e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 4522999 vol min/aver 0.322! load imb.: force 9.4% pme mesh/force 1.112 Step Time 4523000 9046.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52074e+03 2.41453e+04 1.78263e+04 1.85980e+02 3.38567e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60136e+04 -3.04099e+03 -2.58824e+05 5.84060e+02 -1.45203e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59179e+04 -8.92850e+04 8.37119e+04 2.99305e+02 -4.07480e+02 Constr. rmsd 2.82500e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4523999 vol min/aver 0.353! load imb.: force 8.6% pme mesh/force 1.136 Step Time 4524000 9048.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53224e+03 2.39989e+04 1.79970e+04 1.77817e+02 3.51579e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61168e+04 -2.82369e+03 -2.59034e+05 6.28240e+02 -1.44891e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51357e+04 -8.97549e+04 8.38309e+04 2.95118e+02 6.53306e+01 Constr. rmsd 2.85144e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4524999 vol min/aver 0.338! load imb.: force 10.1% pme mesh/force 1.104 Step Time 4525000 9050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42594e+03 2.43255e+04 1.78724e+04 1.81754e+02 3.50061e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60955e+04 -2.69421e+03 -2.59607e+05 6.44141e+02 -1.45255e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49696e+04 -9.02858e+04 8.39150e+04 2.94229e+02 6.53269e+01 Constr. rmsd 3.02309e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4525999 vol min/aver 0.310! load imb.: force 9.6% pme mesh/force 1.103 Step Time 4526000 9052.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66913e+03 2.44952e+04 1.78166e+04 1.98248e+02 3.46273e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58416e+04 -2.66655e+03 -2.59488e+05 6.27471e+02 -1.45043e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57450e+04 -8.92984e+04 8.38978e+04 2.98379e+02 -6.04081e+01 Constr. rmsd 3.03300e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 4526999 vol min/aver 0.312! load imb.: force 6.6% pme mesh/force 1.100 Step Time 4527000 9054.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62398e+03 2.47881e+04 1.79006e+04 1.81122e+02 3.31311e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58675e+04 -2.97919e+03 -2.58330e+05 6.17195e+02 -1.44017e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62277e+04 -8.77897e+04 8.37861e+04 3.00963e+02 -1.82643e+02 Constr. rmsd 3.14623e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 4527999 vol min/aver 0.317! load imb.: force 9.5% pme mesh/force 1.080 Step Time 4528000 9056.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49403e+03 2.42567e+04 1.79560e+04 1.95279e+02 3.58570e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60753e+04 -2.41778e+03 -2.58851e+05 6.37100e+02 -1.44069e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53958e+04 -8.86731e+04 8.37893e+04 2.96510e+02 1.53860e+02 Constr. rmsd 3.05225e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4528999 vol min/aver 0.317! load imb.: force 7.2% pme mesh/force 1.116 Step Time 4529000 9058.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49359e+03 2.42553e+04 1.77474e+04 1.65695e+02 3.51083e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58642e+04 -2.93214e+03 -2.58633e+05 6.65658e+02 -1.44863e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54491e+04 -8.94136e+04 8.37787e+04 2.96795e+02 1.41038e+02 Constr. rmsd 3.02411e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4529999 vol min/aver 0.318! load imb.: force 12.4% pme mesh/force 1.144 Step Time 4530000 9060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54371e+03 2.44496e+04 1.76725e+04 1.82875e+02 3.42271e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60384e+04 -2.01328e+03 -2.58841e+05 6.01133e+02 -1.43943e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52895e+04 -8.86539e+04 8.36567e+04 2.95941e+02 -2.61168e+02 Constr. rmsd 2.99782e-06 DD step 4530999 vol min/aver 0.314 load imb.: force 14.9% pme mesh/force 1.043 Step Time 4531000 9062.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44021e+03 2.45974e+04 1.78687e+04 1.88247e+02 3.38840e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57935e+04 -2.71960e+03 -2.58083e+05 6.67931e+02 -1.43858e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55269e+04 -8.83310e+04 8.37851e+04 2.97212e+02 -7.06048e+01 Constr. rmsd 3.18767e-06 DD step 4531999 vol min/aver 0.305 load imb.: force 11.7% pme mesh/force 1.142 Step Time 4532000 9064.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54695e+03 2.44564e+04 1.79714e+04 1.68784e+02 3.48128e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59777e+04 -2.58661e+03 -2.58234e+05 6.24386e+02 -1.43594e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49342e+04 -8.86600e+04 8.38904e+04 2.94039e+02 3.70256e+02 Constr. rmsd 3.08322e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 4532999 vol min/aver 0.311! load imb.: force 8.2% pme mesh/force 1.123 Step Time 4533000 9066.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61588e+03 2.43035e+04 1.77440e+04 1.87734e+02 3.41736e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58336e+04 -1.73917e+03 -2.59181e+05 6.03200e+02 -1.44215e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55363e+04 -8.86788e+04 8.40008e+04 2.97262e+02 3.62294e+02 Constr. rmsd 2.89636e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 4533999 vol min/aver 0.310! load imb.: force 9.6% pme mesh/force 1.131 Step Time 4534000 9068.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47262e+03 2.46547e+04 1.80414e+04 1.88627e+02 3.46767e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58392e+04 -2.53017e+03 -2.58421e+05 6.10519e+02 -1.43676e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62166e+04 -8.74595e+04 8.39666e+04 3.00903e+02 -7.72026e+01 Constr. rmsd 3.06532e-06 DD step 4534999 vol min/aver 0.324 load imb.: force 9.3% pme mesh/force 1.119 Step Time 4535000 9070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54191e+03 2.49258e+04 1.79077e+04 1.94851e+02 3.35945e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58863e+04 -2.51507e+03 -2.58236e+05 6.32407e+02 -1.43303e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57045e+04 -8.75984e+04 8.41058e+04 2.98163e+02 -2.14743e+02 Constr. rmsd 3.04473e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4535999 vol min/aver 0.324! load imb.: force 12.8% pme mesh/force 1.110 Step Time 4536000 9072.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47214e+03 2.44730e+04 1.78196e+04 2.27002e+02 3.40678e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59701e+04 -2.72057e+03 -2.57390e+05 6.16503e+02 -1.43126e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64497e+04 -8.66762e+04 8.40555e+04 3.02151e+02 2.56867e+01 Constr. rmsd 3.16601e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 4536999 vol min/aver 0.318! load imb.: force 12.0% pme mesh/force 1.082 Step Time 4537000 9074.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49787e+03 2.45227e+04 1.78816e+04 1.71187e+02 3.44979e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59381e+04 -2.31756e+03 -2.58084e+05 6.24628e+02 -1.43316e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56420e+04 -8.76735e+04 8.39058e+04 2.97828e+02 -1.56644e+02 Constr. rmsd 3.05800e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 4537999 vol min/aver 0.316! load imb.: force 12.4% pme mesh/force 1.109 Step Time 4538000 9076.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57328e+03 2.43704e+04 1.76564e+04 1.68941e+02 3.38560e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58238e+04 -2.05923e+03 -2.58906e+05 6.04394e+02 -1.44382e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51291e+04 -8.92533e+04 8.39876e+04 2.95082e+02 -3.10852e+02 Constr. rmsd 3.09430e-06 DD step 4538999 vol min/aver 0.301 load imb.: force 8.7% pme mesh/force 1.140 Step Time 4539000 9078.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42538e+03 2.41996e+04 1.78784e+04 1.86568e+02 3.39998e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60377e+04 -2.42938e+03 -2.59329e+05 6.34720e+02 -1.44996e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49416e+04 -9.00540e+04 8.41928e+04 2.94079e+02 -3.41038e+02 Constr. rmsd 3.00872e-06 DD step 4539999 vol min/aver 0.318 load imb.: force 11.1% pme mesh/force 1.104 Step Time 4540000 9080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42605e+03 2.47794e+04 1.78789e+04 1.73442e+02 3.47250e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59059e+04 -2.36776e+03 -2.58573e+05 5.79584e+02 -1.43725e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50768e+04 -8.86478e+04 8.42820e+04 2.94803e+02 2.69986e+02 Constr. rmsd 2.99318e-06 DD step 4540999 vol min/aver 0.332 load imb.: force 10.4% pme mesh/force 1.098 Step Time 4541000 9082.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46577e+03 2.42804e+04 1.79150e+04 1.67443e+02 3.47694e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60118e+04 -2.36360e+03 -2.58492e+05 6.28680e+02 -1.43910e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53617e+04 -8.85483e+04 8.42902e+04 2.96328e+02 -2.01573e+02 Constr. rmsd 2.98013e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4541999 vol min/aver 0.326! load imb.: force 9.0% pme mesh/force 1.116 Step Time 4542000 9084.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57547e+03 2.45455e+04 1.77661e+04 1.90065e+02 3.46620e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58043e+04 -2.47455e+03 -2.59017e+05 6.22451e+02 -1.44522e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48874e+04 -8.96344e+04 8.45016e+04 2.93789e+02 3.25419e+02 Constr. rmsd 2.96317e-06 DD step 4542999 vol min/aver 0.310 load imb.: force 11.4% pme mesh/force 1.113 Step Time 4543000 9086.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60002e+03 2.43682e+04 1.78141e+04 1.77547e+02 3.40497e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58767e+04 -2.62650e+03 -2.59140e+05 6.02224e+02 -1.44923e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48932e+04 -9.00298e+04 8.46091e+04 2.93820e+02 9.43796e+01 Constr. rmsd 2.96618e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4543999 vol min/aver 0.322! load imb.: force 9.4% pme mesh/force 1.075 Step Time 4544000 9088.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39665e+03 2.40220e+04 1.80842e+04 1.95489e+02 3.47863e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59174e+04 -2.58023e+03 -2.59113e+05 6.49767e+02 -1.44949e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51631e+04 -8.97863e+04 8.46943e+04 2.95264e+02 2.38399e+02 Constr. rmsd 3.20347e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4544999 vol min/aver 0.347! load imb.: force 9.0% pme mesh/force 1.113 Step Time 4545000 9090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56112e+03 2.40488e+04 1.77964e+04 1.91759e+02 3.45698e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59213e+04 -2.60091e+03 -2.59030e+05 6.13773e+02 -1.45041e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50410e+04 -8.99999e+04 8.46844e+04 2.94611e+02 3.04737e+02 Constr. rmsd 2.98581e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4545999 vol min/aver 0.342! load imb.: force 10.0% pme mesh/force 1.104 Step Time 4546000 9092.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47088e+03 2.41519e+04 1.78582e+04 1.65165e+02 3.46647e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63302e+04 -2.51833e+03 -2.59983e+05 6.70751e+02 -1.45387e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51320e+04 -9.02553e+04 8.46674e+04 2.95098e+02 1.85192e+02 Constr. rmsd 3.05458e-06 DD step 4546999 vol min/aver 0.340 load imb.: force 13.3% pme mesh/force 1.121 Step Time 4547000 9094.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53814e+03 2.44334e+04 1.79411e+04 1.85421e+02 3.39728e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60274e+04 -2.34321e+03 -2.59062e+05 6.06079e+02 -1.44276e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52434e+04 -8.90326e+04 8.45799e+04 2.95695e+02 1.72926e+02 Constr. rmsd 2.89397e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4547999 vol min/aver 0.333! load imb.: force 10.9% pme mesh/force 1.084 Step Time 4548000 9096.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42704e+03 2.44500e+04 1.80417e+04 1.84002e+02 3.48506e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61086e+04 -2.82036e+03 -2.57685e+05 6.19924e+02 -1.43189e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59347e+04 -8.72548e+04 8.44370e+04 2.99394e+02 -5.91229e+00 Constr. rmsd 3.02941e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 4548999 vol min/aver 0.344! load imb.: force 11.2% pme mesh/force 1.069 Step Time 4549000 9098.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41534e+03 2.47293e+04 1.78925e+04 1.88541e+02 3.38492e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59065e+04 -2.04563e+03 -2.58615e+05 5.71656e+02 -1.43572e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57096e+04 -8.78626e+04 8.45677e+04 2.98190e+02 -8.04416e+01 Constr. rmsd 2.96625e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4549999 vol min/aver 0.321! load imb.: force 9.7% pme mesh/force 1.134 Step Time 4550000 9100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55545e+03 2.48357e+04 1.78220e+04 1.70906e+02 3.47549e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58539e+04 -2.45901e+03 -2.58872e+05 6.45443e+02 -1.43972e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49984e+04 -8.89736e+04 8.46366e+04 2.94383e+02 2.20763e+02 Constr. rmsd 3.03620e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 4550999 vol min/aver 0.319! load imb.: force 10.8% pme mesh/force 1.098 Step Time 4551000 9102.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38826e+03 2.43632e+04 1.80680e+04 2.51290e+02 3.46376e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59345e+04 -2.53614e+03 -2.59242e+05 5.66086e+02 -1.44743e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48994e+04 -8.98431e+04 8.46106e+04 2.93853e+02 -2.83383e+01 Constr. rmsd 3.07557e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 4551999 vol min/aver 0.313! load imb.: force 14.4% pme mesh/force 1.108 Step Time 4552000 9104.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21615e+03 2.42163e+04 1.78687e+04 1.98074e+02 3.53844e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59020e+04 -2.60455e+03 -2.59020e+05 6.07184e+02 -1.45078e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51996e+04 -8.98782e+04 8.46144e+04 2.95460e+02 4.16252e+02 Constr. rmsd 3.07985e-06 DD step 4552999 vol min/aver 0.308 load imb.: force 10.6% pme mesh/force 1.109 Step Time 4553000 9106.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55102e+03 2.41687e+04 1.80599e+04 1.57013e+02 3.58261e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59737e+04 -2.36924e+03 -2.58522e+05 6.58557e+02 -1.43740e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61021e+04 -8.76380e+04 8.46596e+04 3.00291e+02 3.23015e+02 Constr. rmsd 3.14221e-06 DD step 4553999 vol min/aver 0.296 load imb.: force 10.0% pme mesh/force 1.180 Step Time 4554000 9108.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46121e+03 2.44278e+04 1.81209e+04 1.46470e+02 3.46399e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57017e+04 -2.25788e+03 -2.58567e+05 6.55492e+02 -1.43847e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61934e+04 -8.76537e+04 8.47183e+04 3.00779e+02 1.45441e+02 Constr. rmsd 3.09193e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 4554999 vol min/aver 0.304! load imb.: force 10.0% pme mesh/force 1.103 Step Time 4555000 9110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55656e+03 2.45946e+04 1.80817e+04 1.69851e+02 3.42874e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57768e+04 -2.36467e+03 -2.57580e+05 6.41488e+02 -1.42695e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57735e+04 -8.69216e+04 8.46773e+04 2.98532e+02 2.34997e+01 Constr. rmsd 2.95375e-06 DD step 4555999 vol min/aver 0.325 load imb.: force 11.1% pme mesh/force 1.159 Step Time 4556000 9112.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43760e+03 2.41755e+04 1.79505e+04 1.86022e+02 3.46114e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59029e+04 -2.54759e+03 -2.57811e+05 6.40218e+02 -1.43605e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49553e+04 -8.86497e+04 8.47240e+04 2.94152e+02 -8.00817e+01 Constr. rmsd 2.92214e-06 DD step 4556999 vol min/aver 0.313 load imb.: force 14.9% pme mesh/force 1.074 Step Time 4557000 9114.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41852e+03 2.43504e+04 1.79434e+04 1.85165e+02 3.51550e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57185e+04 -3.38107e+03 -2.57633e+05 6.25454e+02 -1.44257e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52461e+04 -8.90112e+04 8.48966e+04 2.95709e+02 -2.51474e+02 Constr. rmsd 3.03905e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4557999 vol min/aver 0.333! load imb.: force 9.4% pme mesh/force 1.127 Step Time 4558000 9116.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41641e+03 2.39798e+04 1.81224e+04 1.58218e+02 3.51716e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58634e+04 -2.25036e+03 -2.58652e+05 6.36353e+02 -1.44209e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53083e+04 -8.89002e+04 8.48971e+04 2.96042e+02 4.17536e+02 Constr. rmsd 2.96898e-06 DD step 4558999 vol min/aver 0.335 load imb.: force 14.0% pme mesh/force 1.182 Step Time 4559000 9118.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65644e+03 2.40983e+04 1.80564e+04 1.67725e+02 3.49339e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56039e+04 -2.53935e+03 -2.58346e+05 6.38768e+02 -1.44170e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49697e+04 -8.92008e+04 8.48757e+04 2.94229e+02 6.66636e+01 Constr. rmsd 3.03225e-06 DD step 4559999 vol min/aver 0.325 load imb.: force 10.5% pme mesh/force 1.170 Step Time 4560000 9120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53941e+03 2.47412e+04 1.80404e+04 1.49913e+02 3.45932e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57299e+04 -2.25620e+03 -2.58567e+05 6.52233e+02 -1.43511e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49853e+04 -8.85256e+04 8.50042e+04 2.94313e+02 5.70682e+02 Constr. rmsd 3.01082e-06 DD step 4560999 vol min/aver 0.327 load imb.: force 10.8% pme mesh/force 1.172 Step Time 4561000 9122.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40899e+03 2.45000e+04 1.81032e+04 1.72427e+02 3.44452e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57140e+04 -2.40052e+03 -2.58914e+05 6.25125e+02 -1.44347e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54352e+04 -8.89114e+04 8.50024e+04 2.96721e+02 -2.97768e+02 Constr. rmsd 3.13222e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4561999 vol min/aver 0.318! load imb.: force 11.4% pme mesh/force 1.118 Step Time 4562000 9124.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55235e+03 2.43106e+04 1.79713e+04 1.87367e+02 3.43704e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59695e+04 -2.26181e+03 -2.59156e+05 6.25277e+02 -1.44364e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43327e+04 -9.00312e+04 8.50176e+04 2.90820e+02 -1.83282e+02 Constr. rmsd 2.86941e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4562999 vol min/aver 0.338! load imb.: force 8.4% pme mesh/force 1.206 Step Time 4563000 9126.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43381e+03 2.41488e+04 1.79700e+04 2.10145e+02 3.33588e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58455e+04 -2.44816e+03 -2.59227e+05 6.06560e+02 -1.45124e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51034e+04 -9.00207e+04 8.50391e+04 2.94945e+02 -5.34223e+01 Constr. rmsd 3.09328e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4563999 vol min/aver 0.348! load imb.: force 12.2% pme mesh/force 1.146 Step Time 4564000 9128.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53323e+03 2.41929e+04 1.77242e+04 1.89880e+02 3.27939e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57958e+04 -2.28349e+03 -2.58875e+05 5.86800e+02 -1.44856e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43767e+04 -9.04796e+04 8.51695e+04 2.91055e+02 4.02432e+01 Constr. rmsd 2.99468e-06 DD step 4564999 vol min/aver 0.353 load imb.: force 10.7% pme mesh/force 1.106 Step Time 4565000 9130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36438e+03 2.43272e+04 1.79623e+04 2.03165e+02 3.47082e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57973e+04 -2.30605e+03 -2.59222e+05 6.07572e+02 -1.44795e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51897e+04 -8.96056e+04 8.52787e+04 2.95407e+02 4.40040e+02 Constr. rmsd 2.99713e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 4565999 vol min/aver 0.358! load imb.: force 9.7% pme mesh/force 1.128 Step Time 4566000 9132.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38139e+03 2.39734e+04 1.81604e+04 1.60809e+02 3.53950e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56205e+04 -1.46052e+03 -2.59929e+05 6.01164e+02 -1.44952e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51301e+04 -8.98223e+04 8.52518e+04 2.95088e+02 4.21669e+02 Constr. rmsd 3.02171e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4566999 vol min/aver 0.370! load imb.: force 13.9% pme mesh/force 1.111 Step Time 4567000 9134.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63036e+03 2.45081e+04 1.80589e+04 1.70048e+02 3.55080e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56180e+04 -1.96087e+03 -2.58734e+05 6.36332e+02 -1.43522e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51433e+04 -8.83790e+04 8.53879e+04 2.95159e+02 1.85207e+02 Constr. rmsd 3.01074e-06 DD step 4567999 vol min/aver 0.357 load imb.: force 12.4% pme mesh/force 1.148 Step Time 4568000 9136.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60428e+03 2.47982e+04 1.78582e+04 2.12043e+02 3.37176e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57662e+04 -2.75668e+03 -2.57110e+05 6.24122e+02 -1.42631e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51027e+04 -8.75287e+04 8.53533e+04 2.94942e+02 -3.66109e+02 Constr. rmsd 3.03272e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4568999 vol min/aver 0.359! load imb.: force 8.2% pme mesh/force 1.130 Step Time 4569000 9138.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35450e+03 2.44774e+04 1.79549e+04 2.06944e+02 3.38997e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57801e+04 -3.18422e+03 -2.57587e+05 5.95611e+02 -1.44012e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53872e+04 -8.86244e+04 8.54349e+04 2.96464e+02 1.06834e+02 Constr. rmsd 3.09407e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4569999 vol min/aver 0.369! load imb.: force 10.2% pme mesh/force 1.128 Step Time 4570000 9140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60109e+03 2.41214e+04 1.79644e+04 2.46825e+02 3.42294e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58601e+04 -2.15572e+03 -2.59053e+05 6.30953e+02 -1.44361e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60519e+04 -8.83091e+04 8.54643e+04 3.00022e+02 7.69716e+00 Constr. rmsd 3.12222e-06 DD step 4570999 vol min/aver 0.365 load imb.: force 9.6% pme mesh/force 1.135 Step Time 4571000 9142.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48199e+03 2.44666e+04 1.78950e+04 1.88304e+02 3.37330e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58966e+04 -2.14777e+03 -2.58848e+05 6.26317e+02 -1.44068e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58408e+04 -8.82274e+04 8.53747e+04 2.98892e+02 -2.48090e+02 Constr. rmsd 3.16540e-06 DD step 4571999 vol min/aver 0.331 load imb.: force 9.9% pme mesh/force 1.105 Step Time 4572000 9144.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55153e+03 2.44172e+04 1.79878e+04 1.72716e+02 3.44127e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59127e+04 -2.72325e+03 -2.57731e+05 6.36587e+02 -1.43335e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54546e+04 -8.78799e+04 8.53591e+04 2.96825e+02 -1.16761e+02 Constr. rmsd 2.94014e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 4572999 vol min/aver 0.327! load imb.: force 10.9% pme mesh/force 1.113 Step Time 4573000 9146.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28845e+03 2.43556e+04 1.79108e+04 2.02096e+02 3.44916e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60224e+04 -2.61711e+03 -2.58446e+05 6.14964e+02 -1.44220e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50817e+04 -8.91384e+04 8.54028e+04 2.94829e+02 -6.09936e+00 Constr. rmsd 2.90246e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4573999 vol min/aver 0.288! load imb.: force 7.7% pme mesh/force 1.165 Step Time 4574000 9148.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33023e+03 2.42977e+04 1.80488e+04 1.89940e+02 3.41907e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57910e+04 -2.68461e+03 -2.58104e+05 6.37853e+02 -1.44074e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59046e+04 -8.81692e+04 8.53811e+04 2.99233e+02 -3.95828e+02 Constr. rmsd 3.13657e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4574999 vol min/aver 0.281! load imb.: force 9.5% pme mesh/force 1.124 Step Time 4575000 9150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40856e+03 2.45146e+04 1.79116e+04 1.74725e+02 3.25962e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55862e+04 -1.80541e+03 -2.58870e+05 6.22198e+02 -1.44198e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52536e+04 -8.89446e+04 8.53998e+04 2.95749e+02 1.20208e+02 Constr. rmsd 3.16157e-06 DD step 4575999 vol min/aver 0.281 load imb.: force 21.8% pme mesh/force 1.027 Step Time 4576000 9152.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38216e+03 2.42835e+04 1.81816e+04 2.12011e+02 3.39869e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61019e+04 -2.21296e+03 -2.59184e+05 6.64067e+02 -1.44173e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46534e+04 -8.95195e+04 8.54918e+04 2.92536e+02 -2.44801e+02 Constr. rmsd 3.04708e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4576999 vol min/aver 0.287! load imb.: force 9.1% pme mesh/force 1.145 Step Time 4577000 9154.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72056e+03 2.38922e+04 1.79898e+04 2.13138e+02 3.51405e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61483e+04 -1.99040e+03 -2.59187e+05 6.10885e+02 -1.44088e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56349e+04 -8.84535e+04 8.56255e+04 2.97790e+02 -6.96529e+01 Constr. rmsd 3.08087e-06 DD step 4577999 vol min/aver 0.292 load imb.: force 9.3% pme mesh/force 1.104 Step Time 4578000 9156.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64912e+03 2.44745e+04 1.80027e+04 1.86195e+02 3.38389e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59787e+04 -2.47755e+03 -2.58653e+05 6.77912e+02 -1.43778e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52579e+04 -8.85197e+04 8.57002e+04 2.95772e+02 -5.34183e+02 Constr. rmsd 3.10926e-06 DD step 4578999 vol min/aver 0.310 load imb.: force 11.5% pme mesh/force 1.142 Step Time 4579000 9158.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54876e+03 2.42153e+04 1.77441e+04 2.03251e+02 3.42756e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60451e+04 -2.14162e+03 -2.59572e+05 5.93051e+02 -1.44937e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57295e+04 -8.92074e+04 8.58317e+04 2.98296e+02 3.19796e+02 Constr. rmsd 2.80306e-06 DD step 4579999 vol min/aver 0.325 load imb.: force 8.3% pme mesh/force 1.105 Step Time 4580000 9160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70066e+03 2.42628e+04 1.78330e+04 1.86083e+02 3.42706e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61642e+04 -2.56957e+03 -2.58700e+05 6.18960e+02 -1.44077e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59190e+04 -8.81576e+04 8.57550e+04 2.99311e+02 -1.89331e+02 Constr. rmsd 3.09369e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4580999 vol min/aver 0.319! load imb.: force 15.5% pme mesh/force 1.085 Step Time 4581000 9162.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44901e+03 2.43397e+04 1.77128e+04 1.59602e+02 3.30590e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62476e+04 -2.50818e+03 -2.59331e+05 6.10126e+02 -1.45014e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51945e+04 -8.98196e+04 8.58290e+04 2.95432e+02 -5.40516e+02 Constr. rmsd 2.94062e-06 DD step 4581999 vol min/aver 0.325 load imb.: force 13.5% pme mesh/force 1.099 Step Time 4582000 9164.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55663e+03 2.43506e+04 1.79420e+04 1.66320e+02 3.34612e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61365e+04 -1.78925e+03 -2.59458e+05 6.60798e+02 -1.44088e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52219e+04 -8.88662e+04 8.57792e+04 2.95579e+02 5.72253e+01 Constr. rmsd 2.90460e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4582999 vol min/aver 0.348! load imb.: force 9.1% pme mesh/force 1.133 Step Time 4583000 9166.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32259e+03 2.41411e+04 1.80053e+04 1.74913e+02 3.37189e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62996e+04 -2.01542e+03 -2.60159e+05 6.16887e+02 -1.45242e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51653e+04 -9.00764e+04 8.59455e+04 2.95276e+02 -4.07505e+02 Constr. rmsd 2.90504e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4583999 vol min/aver 0.345! load imb.: force 11.3% pme mesh/force 1.108 Step Time 4584000 9168.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50149e+03 2.43283e+04 1.79552e+04 1.70377e+02 3.35290e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62899e+04 -2.29025e+03 -2.58877e+05 6.37424e+02 -1.43932e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54131e+04 -8.85187e+04 8.59633e+04 2.96603e+02 -4.80688e+02 Constr. rmsd 3.01629e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4584999 vol min/aver 0.363! load imb.: force 10.2% pme mesh/force 1.140 Step Time 4585000 9170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47546e+03 2.47525e+04 1.80192e+04 1.64131e+02 3.35517e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61570e+04 -2.73393e+03 -2.58453e+05 6.01527e+02 -1.43662e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53916e+04 -8.82702e+04 8.59049e+04 2.96488e+02 -3.97626e+02 Constr. rmsd 2.95892e-06 DD step 4585999 vol min/aver 0.364 load imb.: force 8.6% pme mesh/force 1.158 Step Time 4586000 9172.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33954e+03 2.40010e+04 1.78665e+04 1.85784e+02 3.47299e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62602e+04 -2.70705e+03 -2.58651e+05 6.29062e+02 -1.44603e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56672e+04 -8.89361e+04 8.58970e+04 2.97963e+02 -1.08263e+02 Constr. rmsd 3.12803e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4586999 vol min/aver 0.335! load imb.: force 9.8% pme mesh/force 1.115 Step Time 4587000 9174.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39457e+03 2.43695e+04 1.79504e+04 1.75403e+02 3.47996e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62727e+04 -1.83132e+03 -2.59874e+05 6.35302e+02 -1.44427e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58426e+04 -8.85848e+04 8.59824e+04 2.98902e+02 2.22636e+02 Constr. rmsd 2.95516e-06 DD step 4587999 vol min/aver 0.319 load imb.: force 9.1% pme mesh/force 1.128 Step Time 4588000 9176.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46179e+03 2.44674e+04 1.79166e+04 1.63661e+02 3.54711e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63435e+04 -2.33386e+03 -2.59031e+05 6.45045e+02 -1.43820e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54322e+04 -8.83873e+04 8.59610e+04 2.96705e+02 -2.49452e+01 Constr. rmsd 2.97727e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4588999 vol min/aver 0.313! load imb.: force 10.1% pme mesh/force 1.126 Step Time 4589000 9178.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46793e+03 2.44290e+04 1.79717e+04 1.50836e+02 3.38743e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63014e+04 -2.55463e+03 -2.58665e+05 6.41956e+02 -1.43869e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44078e+04 -8.94615e+04 8.60429e+04 2.91222e+02 -2.74539e+01 Constr. rmsd 3.03496e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 4589999 vol min/aver 0.285! load imb.: force 10.9% pme mesh/force 1.092 Step Time 4590000 9180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49373e+03 2.39960e+04 1.80014e+04 1.77434e+02 3.57023e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63443e+04 -2.33166e+03 -2.59234e+05 6.12237e+02 -1.44370e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58741e+04 -8.84961e+04 8.62000e+04 2.99071e+02 9.41659e+01 Constr. rmsd 2.92838e-06 DD step 4590999 vol min/aver 0.283 load imb.: force 9.6% pme mesh/force 1.133 Step Time 4591000 9182.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46799e+03 2.42307e+04 1.80099e+04 2.10655e+02 3.42686e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60458e+04 -2.42396e+03 -2.59092e+05 6.44591e+02 -1.44480e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55406e+04 -8.89391e+04 8.61834e+04 2.97285e+02 9.65700e+01 Constr. rmsd 3.04024e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4591999 vol min/aver 0.301! load imb.: force 6.8% pme mesh/force 1.103 Step Time 4592000 9184.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60672e+03 2.39296e+04 1.78951e+04 1.91192e+02 3.45380e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63982e+04 -2.09865e+03 -2.60197e+05 6.64722e+02 -1.45156e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47189e+04 -9.04372e+04 8.63033e+04 2.92887e+02 -1.43166e+02 Constr. rmsd 2.89284e-06 DD step 4592999 vol min/aver 0.307 load imb.: force 9.5% pme mesh/force 1.087 Step Time 4593000 9186.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53459e+03 2.41652e+04 1.80734e+04 2.13204e+02 3.49210e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62599e+04 -2.15264e+03 -2.59866e+05 6.11647e+02 -1.44669e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52487e+04 -8.94201e+04 8.63782e+04 2.95723e+02 -2.09007e+02 Constr. rmsd 2.89706e-06 DD step 4593999 vol min/aver 0.316 load imb.: force 8.5% pme mesh/force 1.111 Step Time 4594000 9188.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45986e+03 2.37656e+04 1.78363e+04 1.46660e+02 3.57078e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61851e+04 -1.71399e+03 -2.60578e+05 6.07384e+02 -1.45721e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49285e+04 -9.07921e+04 8.64786e+04 2.94009e+02 2.77082e+02 Constr. rmsd 3.00357e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4594999 vol min/aver 0.304! load imb.: force 9.6% pme mesh/force 1.102 Step Time 4595000 9190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58119e+03 2.43421e+04 1.79962e+04 2.18046e+02 3.43569e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61231e+04 -1.99018e+03 -2.59924e+05 6.16727e+02 -1.44601e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52754e+04 -8.93258e+04 8.64598e+04 2.95866e+02 3.60807e+02 Constr. rmsd 2.98823e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4595999 vol min/aver 0.300! load imb.: force 10.5% pme mesh/force 1.112 Step Time 4596000 9192.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30547e+03 2.40593e+04 1.79764e+04 1.64885e+02 3.49669e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63883e+04 -1.89717e+03 -2.59651e+05 6.16962e+02 -1.44541e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50990e+04 -8.94417e+04 8.65243e+04 2.94921e+02 4.01623e+02 Constr. rmsd 3.06979e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4596999 vol min/aver 0.299! load imb.: force 11.5% pme mesh/force 1.102 Step Time 4597000 9194.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48524e+03 2.41942e+04 1.78982e+04 1.98160e+02 3.41812e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63320e+04 -2.29671e+03 -2.59524e+05 6.06804e+02 -1.44688e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57500e+04 -8.89382e+04 8.65300e+04 2.98406e+02 -3.31963e+02 Constr. rmsd 3.09511e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 4597999 vol min/aver 0.300! load imb.: force 10.0% pme mesh/force 1.101 Step Time 4598000 9196.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32234e+03 2.45834e+04 1.80848e+04 1.64357e+02 3.38606e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59454e+04 -2.49437e+03 -2.58295e+05 5.96545e+02 -1.43706e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52008e+04 -8.85054e+04 8.64602e+04 2.95467e+02 1.17337e+01 Constr. rmsd 3.11829e-06 DD step 4598999 vol min/aver 0.300 load imb.: force 8.0% pme mesh/force 1.094 Step Time 4599000 9198.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49940e+03 2.42960e+04 1.77281e+04 1.68263e+02 3.36622e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62365e+04 -2.29498e+03 -2.59097e+05 5.75227e+02 -1.44523e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58896e+04 -8.86332e+04 8.64181e+04 2.99153e+02 -1.58248e+02 Constr. rmsd 3.13847e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4599999 vol min/aver 0.284! load imb.: force 10.6% pme mesh/force 1.102 Step Time 4600000 9200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44076e+03 2.45282e+04 1.78167e+04 1.73570e+02 3.42680e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57527e+04 -3.34246e+03 -2.57853e+05 6.33732e+02 -1.44423e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53720e+04 -8.90507e+04 8.65008e+04 2.96382e+02 -3.67066e+02 Constr. rmsd 3.15188e-06 DD step 4600999 vol min/aver 0.297 load imb.: force 11.0% pme mesh/force 1.120 Step Time 4601000 9202.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46387e+03 2.43304e+04 1.76865e+04 1.92788e+02 3.50096e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61005e+04 -2.68137e+03 -2.58333e+05 6.29852e+02 -1.44109e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51845e+04 -8.89247e+04 8.64633e+04 2.95379e+02 -2.39688e+02 Constr. rmsd 2.98409e-06 DD step 4601999 vol min/aver 0.318 load imb.: force 11.5% pme mesh/force 1.110 Step Time 4602000 9204.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59720e+03 2.44111e+04 1.77846e+04 1.70374e+02 3.31735e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58692e+04 -2.40149e+03 -2.58561e+05 5.82273e+02 -1.44230e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59135e+04 -8.83169e+04 8.64448e+04 2.99281e+02 -6.22793e-01 Constr. rmsd 3.01672e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 4602999 vol min/aver 0.310! load imb.: force 11.0% pme mesh/force 1.075 Step Time 4603000 9206.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40604e+03 2.43685e+04 1.78980e+04 1.79017e+02 3.45096e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58711e+04 -2.10116e+03 -2.58997e+05 6.27777e+02 -1.44297e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55959e+04 -8.87007e+04 8.65386e+04 2.97581e+02 -1.84043e+02 Constr. rmsd 3.03098e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4603999 vol min/aver 0.336! load imb.: force 10.2% pme mesh/force 1.081 Step Time 4604000 9208.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39610e+03 2.43826e+04 1.78433e+04 1.77061e+02 3.44056e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59589e+04 -2.34934e+03 -2.58966e+05 5.97096e+02 -1.44520e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52298e+04 -8.92897e+04 8.65541e+04 2.95622e+02 -1.43004e+02 Constr. rmsd 3.08476e-06 DD step 4604999 vol min/aver 0.314 load imb.: force 13.7% pme mesh/force 1.096 Step Time 4605000 9210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48813e+03 2.45840e+04 1.80068e+04 1.96932e+02 3.44788e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62965e+04 -2.74425e+03 -2.58847e+05 6.18467e+02 -1.43952e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61794e+04 -8.77729e+04 8.65292e+04 3.00704e+02 -5.40072e+02 Constr. rmsd 3.16429e-06 DD step 4605999 vol min/aver 0.318 load imb.: force 14.7% pme mesh/force 1.104 Step Time 4606000 9212.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49249e+03 2.46244e+04 1.77871e+04 1.55960e+02 3.36889e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58986e+04 -2.71652e+03 -2.57676e+05 6.11072e+02 -1.43454e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62886e+04 -8.71652e+04 8.65541e+04 3.01289e+02 9.63869e+01 Constr. rmsd 3.07162e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 4606999 vol min/aver 0.321! load imb.: force 16.4% pme mesh/force 1.057 Step Time 4607000 9214.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54951e+03 2.44368e+04 1.77094e+04 1.78900e+02 3.38541e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60430e+04 -1.90630e+03 -2.59674e+05 6.22956e+02 -1.44654e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61646e+04 -8.84894e+04 8.66452e+04 3.00625e+02 -1.86982e+02 Constr. rmsd 3.04133e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4607999 vol min/aver 0.315! load imb.: force 12.0% pme mesh/force 1.080 Step Time 4608000 9216.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55388e+03 2.48137e+04 1.78242e+04 1.76770e+02 3.40462e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59204e+04 -2.28344e+03 -2.58834e+05 6.43703e+02 -1.43781e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58853e+04 -8.78953e+04 8.67348e+04 2.99130e+02 -5.88050e+00 Constr. rmsd 3.04849e-06 DD step 4608999 vol min/aver 0.297 load imb.: force 11.0% pme mesh/force 1.110 Step Time 4609000 9218.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63630e+03 2.43187e+04 1.78733e+04 1.84860e+02 3.44038e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58096e+04 -1.92395e+03 -2.59295e+05 5.89615e+02 -1.44366e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62894e+04 -8.80769e+04 8.67864e+04 3.01293e+02 3.79258e+02 Constr. rmsd 2.99092e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4609999 vol min/aver 0.308! load imb.: force 10.2% pme mesh/force 1.099 Step Time 4610000 9220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49806e+03 2.45477e+04 1.79403e+04 2.01444e+02 3.47988e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60867e+04 -2.69092e+03 -2.58614e+05 6.30888e+02 -1.43919e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58741e+04 -8.80454e+04 8.69347e+04 2.99070e+02 3.48637e+02 Constr. rmsd 3.08174e-06 DD step 4610999 vol min/aver 0.314 load imb.: force 8.5% pme mesh/force 1.108 Step Time 4611000 9222.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42631e+03 2.41233e+04 1.79603e+04 1.74784e+02 3.46401e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60627e+04 -1.70786e+03 -2.59814e+05 6.24329e+02 -1.44686e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56135e+04 -8.90725e+04 8.67674e+04 2.97675e+02 8.93126e+01 Constr. rmsd 2.95889e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4611999 vol min/aver 0.298! load imb.: force 9.1% pme mesh/force 1.242 Step Time 4612000 9224.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40850e+03 2.41299e+04 1.80790e+04 1.91429e+02 3.47892e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60019e+04 -1.47207e+03 -2.59775e+05 6.25535e+02 -1.44332e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52267e+04 -8.91055e+04 8.68754e+04 2.95605e+02 5.31476e+02 Constr. rmsd 3.09436e-06 DD step 4612999 vol min/aver 0.317 load imb.: force 11.0% pme mesh/force 1.112 Step Time 4613000 9226.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55521e+03 2.40852e+04 1.80792e+04 2.06835e+02 3.46798e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61298e+04 -2.69087e+03 -2.59388e+05 6.03814e+02 -1.44951e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45422e+04 -9.04084e+04 8.68409e+04 2.91941e+02 -3.54042e+01 Constr. rmsd 3.03515e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4613999 vol min/aver 0.342! load imb.: force 10.6% pme mesh/force 1.085 Step Time 4614000 9228.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43549e+03 2.42735e+04 1.79617e+04 1.89630e+02 3.40955e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57744e+04 -1.80948e+03 -2.59673e+05 5.99656e+02 -1.44838e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50294e+04 -8.98087e+04 8.68215e+04 2.94549e+02 -4.18244e+01 Constr. rmsd 2.98586e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4614999 vol min/aver 0.352! load imb.: force 10.8% pme mesh/force 1.125 Step Time 4615000 9230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54366e+03 2.41409e+04 1.79045e+04 1.67815e+02 3.35266e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59914e+04 -2.28466e+03 -2.58759e+05 6.43428e+02 -1.44299e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47427e+04 -8.95565e+04 8.68402e+04 2.93014e+02 -1.75219e+02 Constr. rmsd 2.98127e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4615999 vol min/aver 0.347! load imb.: force 9.6% pme mesh/force 1.080 Step Time 4616000 9232.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52655e+03 2.44044e+04 1.79461e+04 2.03154e+02 3.38214e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59263e+04 -2.43468e+03 -2.58549e+05 6.10463e+02 -1.43984e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60435e+04 -8.79408e+04 8.67802e+04 2.99977e+02 5.66434e+01 Constr. rmsd 3.02674e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 4616999 vol min/aver 0.336! load imb.: force 11.4% pme mesh/force 1.117 Step Time 4617000 9234.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41553e+03 2.45043e+04 1.78609e+04 2.00078e+02 3.36024e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60422e+04 -2.11380e+03 -2.58986e+05 6.20094e+02 -1.44096e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56959e+04 -8.84006e+04 8.69118e+04 2.98116e+02 8.83906e+01 Constr. rmsd 3.01207e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4617999 vol min/aver 0.330! load imb.: force 10.7% pme mesh/force 1.189 Step Time 4618000 9236.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42972e+03 2.39902e+04 1.75781e+04 1.89257e+02 3.49452e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59031e+04 -2.18110e+03 -2.59139e+05 5.98314e+02 -1.45137e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47350e+04 -9.04021e+04 8.69545e+04 2.92973e+02 6.72319e+01 Constr. rmsd 2.87188e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4618999 vol min/aver 0.322! load imb.: force 7.0% pme mesh/force 1.122 Step Time 4619000 9238.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27251e+03 2.42445e+04 1.80591e+04 1.90949e+02 3.36096e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59730e+04 -2.01272e+03 -2.59476e+05 6.19918e+02 -1.44768e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49714e+04 -8.97968e+04 8.69099e+04 2.94238e+02 1.78388e+02 Constr. rmsd 3.03176e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4619999 vol min/aver 0.318! load imb.: force 12.5% pme mesh/force 1.144 Step Time 4620000 9240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42226e+03 2.41721e+04 1.78111e+04 1.79986e+02 3.44018e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61481e+04 -2.16318e+03 -2.59237e+05 6.45722e+02 -1.44581e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56008e+04 -8.89800e+04 8.68777e+04 2.97608e+02 6.25651e+01 Constr. rmsd 2.94119e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4620999 vol min/aver 0.332! load imb.: force 9.5% pme mesh/force 1.112 Step Time 4621000 9242.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56814e+03 2.38094e+04 1.79965e+04 2.05551e+02 3.44767e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62694e+04 -2.25502e+03 -2.59345e+05 6.72386e+02 -1.44631e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49291e+04 -8.97020e+04 8.69740e+04 2.94012e+02 -6.58772e+02 Constr. rmsd 2.92684e-06 DD step 4621999 vol min/aver 0.330 load imb.: force 9.8% pme mesh/force 1.113 Step Time 4622000 9244.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32734e+03 2.45132e+04 1.78168e+04 1.61080e+02 3.43697e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59973e+04 -2.02943e+03 -2.59181e+05 6.66989e+02 -1.44291e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49743e+04 -8.93169e+04 8.71218e+04 2.94254e+02 -8.89702e+00 Constr. rmsd 2.95868e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4622999 vol min/aver 0.311! load imb.: force 11.2% pme mesh/force 1.210 Step Time 4623000 9246.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36842e+03 2.43354e+04 1.79720e+04 1.65635e+02 3.40773e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62597e+04 -2.29862e+03 -2.59366e+05 6.13469e+02 -1.44542e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57074e+04 -8.88350e+04 8.72249e+04 2.98178e+02 1.26574e+02 Constr. rmsd 3.02957e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4623999 vol min/aver 0.300! load imb.: force 11.0% pme mesh/force 1.072 Step Time 4624000 9248.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38937e+03 2.37394e+04 1.79858e+04 2.01636e+02 3.57268e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62611e+04 -2.38970e+03 -2.59257e+05 6.10225e+02 -1.44886e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50118e+04 -8.98746e+04 8.72668e+04 2.94455e+02 -1.68110e+02 Constr. rmsd 3.06235e-06 DD step 4624999 vol min/aver 0.309 load imb.: force 10.2% pme mesh/force 1.134 Step Time 4625000 9250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40539e+03 2.45239e+04 1.80262e+04 2.19156e+02 3.41985e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62929e+04 -2.55551e+03 -2.58928e+05 6.17038e+02 -1.43979e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47799e+04 -8.91988e+04 8.73315e+04 2.93213e+02 1.31385e+01 Constr. rmsd 2.95399e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 4625999 vol min/aver 0.315! load imb.: force 8.7% pme mesh/force 1.157 Step Time 4626000 9252.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57840e+03 2.40124e+04 1.80185e+04 1.82013e+02 3.46153e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61976e+04 -2.31243e+03 -2.59384e+05 6.27041e+02 -1.44619e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41234e+04 -9.04952e+04 8.74566e+04 2.89699e+02 -3.24896e+02 Constr. rmsd 2.92909e-06 DD step 4626999 vol min/aver 0.305 load imb.: force 9.7% pme mesh/force 1.131 Step Time 4627000 9254.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57589e+03 2.42244e+04 1.78238e+04 2.39552e+02 3.44620e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61135e+04 -1.97003e+03 -2.60195e+05 6.27745e+02 -1.45114e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51185e+04 -8.99955e+04 8.75632e+04 2.95026e+02 2.43145e+02 Constr. rmsd 2.85979e-06 DD step 4627999 vol min/aver 0.330 load imb.: force 9.4% pme mesh/force 1.156 Step Time 4628000 9256.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37454e+03 2.40599e+04 1.79934e+04 1.70683e+02 3.54531e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64416e+04 -2.80978e+03 -2.59500e+05 6.21687e+02 -1.45103e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50694e+04 -9.00338e+04 8.75244e+04 2.94763e+02 1.43903e+02 Constr. rmsd 3.12754e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4628999 vol min/aver 0.325! load imb.: force 11.6% pme mesh/force 1.147 Step Time 4629000 9258.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68044e+03 2.41715e+04 1.78710e+04 1.53343e+02 3.39669e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63633e+04 -1.77846e+03 -2.59985e+05 6.29660e+02 -1.44498e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58419e+04 -8.86559e+04 8.75325e+04 2.98898e+02 6.79245e+01 Constr. rmsd 3.03974e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4629999 vol min/aver 0.330! load imb.: force 8.8% pme mesh/force 1.135 Step Time 4630000 9260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62327e+03 2.45025e+04 1.78378e+04 1.94161e+02 3.43188e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61274e+04 -1.74328e+03 -2.59335e+05 6.34193e+02 -1.43728e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57102e+04 -8.80173e+04 8.74019e+04 2.98193e+02 8.94236e+01 Constr. rmsd 3.06107e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4630999 vol min/aver 0.324! load imb.: force 9.0% pme mesh/force 1.149 Step Time 4631000 9262.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49887e+03 2.41090e+04 1.78789e+04 1.86313e+02 3.40100e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60764e+04 -1.22053e+03 -2.60054e+05 6.21584e+02 -1.44502e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45094e+04 -8.99927e+04 8.73834e+04 2.91766e+02 5.81473e+02 Constr. rmsd 3.03860e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4631999 vol min/aver 0.313! load imb.: force 10.1% pme mesh/force 1.126 Step Time 4632000 9264.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64153e+03 2.42093e+04 1.78095e+04 1.55812e+02 3.42925e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61410e+04 -2.71018e+03 -2.59099e+05 6.46995e+02 -1.44776e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53223e+04 -8.94533e+04 8.75261e+04 2.96117e+02 -3.25894e+02 Constr. rmsd 2.93987e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4632999 vol min/aver 0.305! load imb.: force 10.1% pme mesh/force 1.093 Step Time 4633000 9266.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59810e+03 2.44644e+04 1.78692e+04 1.75145e+02 3.38070e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60938e+04 -1.86503e+03 -2.59761e+05 6.40351e+02 -1.44405e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49529e+04 -8.94518e+04 8.77413e+04 2.94139e+02 2.37763e+02 Constr. rmsd 2.94934e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4633999 vol min/aver 0.305! load imb.: force 9.5% pme mesh/force 1.149 Step Time 4634000 9268.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50616e+03 2.41131e+04 1.79233e+04 1.85848e+02 3.48409e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61558e+04 -1.99192e+03 -2.59927e+05 6.23112e+02 -1.44927e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50760e+04 -8.98515e+04 8.76239e+04 2.94798e+02 4.90660e+01 Constr. rmsd 2.98417e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4634999 vol min/aver 0.306! load imb.: force 12.2% pme mesh/force 1.121 Step Time 4635000 9270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50035e+03 2.40175e+04 1.79546e+04 1.78357e+02 3.55718e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65395e+04 -2.36169e+03 -2.59137e+05 6.53566e+02 -1.44097e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52198e+04 -8.88773e+04 8.76242e+04 2.95568e+02 1.22924e+00 Constr. rmsd 3.04762e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4635999 vol min/aver 0.279! load imb.: force 12.0% pme mesh/force 1.074 Step Time 4636000 9272.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65627e+03 2.42812e+04 1.79632e+04 1.84983e+02 3.50151e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62570e+04 -1.99823e+03 -2.59191e+05 6.36142e+02 -1.43709e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51064e+04 -8.86026e+04 8.77562e+04 2.94961e+02 1.67548e+02 Constr. rmsd 3.02474e-06 DD step 4636999 vol min/aver 0.275 load imb.: force 12.1% pme mesh/force 1.120 Step Time 4637000 9274.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40695e+03 2.43793e+04 1.79695e+04 1.99318e+02 3.46388e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64798e+04 -1.89809e+03 -2.59426e+05 6.79427e+02 -1.43746e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54350e+04 -8.83107e+04 8.78022e+04 2.96720e+02 2.71026e+02 Constr. rmsd 2.99783e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4637999 vol min/aver 0.288! load imb.: force 13.9% pme mesh/force 1.097 Step Time 4638000 9276.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57842e+03 2.48091e+04 1.77813e+04 2.19300e+02 3.41630e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66075e+04 -1.80509e+03 -2.59327e+05 6.26872e+02 -1.43094e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54624e+04 -8.76311e+04 8.79290e+04 2.96867e+02 6.58603e+01 Constr. rmsd 3.00188e-06 DD step 4638999 vol min/aver 0.297 load imb.: force 10.6% pme mesh/force 1.131 Step Time 4639000 9278.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59542e+03 2.42243e+04 1.78252e+04 1.63504e+02 3.45056e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64698e+04 -1.72704e+03 -2.59335e+05 6.69209e+02 -1.43664e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55838e+04 -8.80806e+04 8.79755e+04 2.97516e+02 3.50721e+02 Constr. rmsd 3.05630e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 4639999 vol min/aver 0.295! load imb.: force 9.9% pme mesh/force 1.110 Step Time 4640000 9280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60450e+03 2.42832e+04 1.79036e+04 1.71435e+02 3.40695e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64814e+04 -2.41986e+03 -2.59417e+05 6.20777e+02 -1.44365e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47671e+04 -8.95976e+04 8.79216e+04 2.93145e+02 -8.82240e+01 Constr. rmsd 2.92868e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 4640999 vol min/aver 0.289! load imb.: force 10.5% pme mesh/force 1.115 Step Time 4641000 9282.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63185e+03 2.44773e+04 1.76763e+04 1.89714e+02 3.37333e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63643e+04 -1.50216e+03 -2.59900e+05 6.06777e+02 -1.44083e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50757e+04 -8.90074e+04 8.79228e+04 2.94797e+02 -7.11313e+01 Constr. rmsd 3.03233e-06 DD step 4641999 vol min/aver 0.311 load imb.: force 9.9% pme mesh/force 1.162 Step Time 4642000 9284.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51692e+03 2.42934e+04 1.77279e+04 1.91815e+02 3.29508e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64109e+04 -2.12233e+03 -2.58841e+05 6.55238e+02 -1.43873e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54016e+04 -8.84709e+04 8.78717e+04 2.96541e+02 -7.98861e+00 Constr. rmsd 2.97324e-06 DD step 4642999 vol min/aver 0.324 load imb.: force 8.7% pme mesh/force 1.107 Step Time 4643000 9286.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49468e+03 2.44946e+04 1.78870e+04 1.55601e+02 3.40146e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64547e+04 -2.11735e+03 -2.59169e+05 6.29665e+02 -1.43768e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54314e+04 -8.83370e+04 8.80274e+04 2.96701e+02 -8.82631e+01 Constr. rmsd 3.00114e-06 DD step 4643999 vol min/aver 0.297 load imb.: force 10.3% pme mesh/force 1.127 Step Time 4644000 9288.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62979e+03 2.42358e+04 1.79112e+04 2.04418e+02 3.31807e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63966e+04 -1.69975e+03 -2.59601e+05 6.31496e+02 -1.43973e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51106e+04 -8.88624e+04 8.79847e+04 2.94984e+02 4.41952e+01 Constr. rmsd 2.83885e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4644999 vol min/aver 0.310! load imb.: force 14.8% pme mesh/force 1.081 Step Time 4645000 9290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60381e+03 2.40445e+04 1.77092e+04 2.16641e+02 3.43138e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65231e+04 -2.73853e+03 -2.58738e+05 6.11425e+02 -1.44337e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60163e+04 -8.83207e+04 8.80232e+04 2.99831e+02 -4.66764e+02 Constr. rmsd 3.01846e-06 DD step 4645999 vol min/aver 0.302 load imb.: force 10.5% pme mesh/force 1.070 Step Time 4646000 9292.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70027e+03 2.45343e+04 1.78990e+04 1.82516e+02 3.54120e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67271e+04 -1.87154e+03 -2.58961e+05 6.43284e+02 -1.42605e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56092e+04 -8.69958e+04 8.82424e+04 2.97653e+02 1.28813e+02 Constr. rmsd 2.90540e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4646999 vol min/aver 0.311! load imb.: force 8.5% pme mesh/force 1.069 Step Time 4647000 9294.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54617e+03 2.43301e+04 1.78363e+04 1.96731e+02 3.41385e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63317e+04 -2.68124e+03 -2.57876e+05 6.58310e+02 -1.43244e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57430e+04 -8.75010e+04 8.81916e+04 2.98368e+02 1.62814e+02 Constr. rmsd 3.19231e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 4647999 vol min/aver 0.315! load imb.: force 11.2% pme mesh/force 1.089 Step Time 4648000 9296.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54747e+03 2.45728e+04 1.77656e+04 1.63452e+02 3.45147e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64154e+04 -1.67196e+03 -2.59609e+05 6.04761e+02 -1.43760e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56061e+04 -8.81540e+04 8.83149e+04 2.97636e+02 1.68443e+02 Constr. rmsd 2.92884e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 4648999 vol min/aver 0.317! load imb.: force 13.5% pme mesh/force 1.103 Step Time 4649000 9298.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47887e+03 2.43557e+04 1.78693e+04 2.26176e+02 3.31034e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61310e+04 -2.52932e+03 -2.58735e+05 6.56509e+02 -1.44237e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60174e+04 -8.82192e+04 8.82594e+04 2.99837e+02 4.43356e+00 Constr. rmsd 3.08093e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 4649999 vol min/aver 0.310! load imb.: force 8.4% pme mesh/force 1.094 Step Time 4650000 9300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65260e+03 2.43271e+04 1.78711e+04 2.13319e+02 3.35138e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63819e+04 -3.03696e+03 -2.58009e+05 6.28471e+02 -1.43620e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51006e+04 -8.85196e+04 8.83549e+04 2.94930e+02 1.60945e+02 Constr. rmsd 3.03985e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 4650999 vol min/aver 0.342! load imb.: force 8.0% pme mesh/force 1.157 Step Time 4651000 9302.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48499e+03 2.45421e+04 1.80138e+04 1.83365e+02 3.45813e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64853e+04 -3.23464e+03 -2.57888e+05 6.22543e+02 -1.43333e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54236e+04 -8.79091e+04 8.82813e+04 2.96659e+02 -9.83459e+01 Constr. rmsd 2.94042e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 4651999 vol min/aver 0.330! load imb.: force 9.7% pme mesh/force 1.126 Step Time 4652000 9304.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35359e+03 2.45272e+04 1.78010e+04 1.56539e+02 3.49142e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64977e+04 -2.37819e+03 -2.58810e+05 6.44012e+02 -1.43716e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53230e+04 -8.83933e+04 8.82657e+04 2.96120e+02 2.67939e+02 Constr. rmsd 2.94985e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 4652999 vol min/aver 0.328! load imb.: force 10.1% pme mesh/force 1.106 Step Time 4653000 9306.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40156e+03 2.46051e+04 1.78120e+04 1.90404e+02 3.36601e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62787e+04 -2.01400e+03 -2.58363e+05 6.11783e+02 -1.43112e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50121e+04 -8.80997e+04 8.82250e+04 2.94456e+02 -1.41430e+02 Constr. rmsd 2.93815e-06 DD step 4653999 vol min/aver 0.335 load imb.: force 9.6% pme mesh/force 1.080 Step Time 4654000 9308.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56153e+03 2.42478e+04 1.78677e+04 2.33081e+02 3.41303e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64605e+04 -2.08275e+03 -2.59551e+05 6.14559e+02 -1.44235e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48664e+04 -8.93690e+04 8.83987e+04 2.93677e+02 4.06330e+01 Constr. rmsd 2.89899e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 4654999 vol min/aver 0.329! load imb.: force 11.8% pme mesh/force 1.159 Step Time 4655000 9310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30697e+03 2.42010e+04 1.78334e+04 1.95421e+02 3.43803e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62030e+04 -2.44364e+03 -2.58692e+05 6.28523e+02 -1.44329e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53711e+04 -8.89583e+04 8.83934e+04 2.96378e+02 -8.40375e+01 Constr. rmsd 2.93258e-06 Writing checkpoint, step 4655600 at Thu Mar 9 14:05:43 2023 DD step 4655999 vol min/aver 0.327 load imb.: force 13.1% pme mesh/force 1.124 Step Time 4656000 9312.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47083e+03 2.40189e+04 1.80667e+04 1.60765e+02 3.51373e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63554e+04 -2.77383e+03 -2.58002e+05 6.29631e+02 -1.43560e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52224e+04 -8.83372e+04 8.84029e+04 2.95582e+02 4.94314e+01 Constr. rmsd 3.12126e-06 DD step 4656999 vol min/aver 0.320 load imb.: force 9.4% pme mesh/force 1.103 Step Time 4657000 9314.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69974e+03 2.39561e+04 1.79450e+04 2.31268e+02 3.41372e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62096e+04 -1.66895e+03 -2.59485e+05 6.04910e+02 -1.44094e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55957e+04 -8.84982e+04 8.85135e+04 2.97580e+02 -7.68676e+01 Constr. rmsd 2.98381e-06 DD step 4657999 vol min/aver 0.331 load imb.: force 10.6% pme mesh/force 1.115 Step Time 4658000 9316.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37292e+03 2.46304e+04 1.79842e+04 1.92586e+02 3.53594e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62972e+04 -2.00287e+03 -2.59081e+05 6.40110e+02 -1.43431e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55260e+04 -8.79048e+04 8.85043e+04 2.97207e+02 3.25744e+02 Constr. rmsd 3.11228e-06 DD step 4658999 vol min/aver 0.315 load imb.: force 11.9% pme mesh/force 1.116 Step Time 4659000 9318.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48614e+03 2.42602e+04 1.80727e+04 2.17189e+02 3.46618e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62207e+04 -2.98297e+03 -2.58953e+05 6.50726e+02 -1.44562e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55703e+04 -8.89915e+04 8.85115e+04 2.97444e+02 -2.30484e+02 Constr. rmsd 3.00477e-06 DD step 4659999 vol min/aver 0.316 load imb.: force 9.7% pme mesh/force 1.131 Step Time 4660000 9320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58594e+03 2.43135e+04 1.79419e+04 1.45195e+02 3.45876e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64315e+04 -2.25937e+03 -2.59214e+05 5.91350e+02 -1.44006e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52807e+04 -8.87248e+04 8.85226e+04 2.95894e+02 1.92683e+02 Constr. rmsd 2.92907e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 4660999 vol min/aver 0.310! load imb.: force 9.2% pme mesh/force 1.083 Step Time 4661000 9322.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64524e+03 2.40367e+04 1.77083e+04 1.89937e+02 3.47987e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65716e+04 -2.22477e+03 -2.59244e+05 6.37092e+02 -1.44200e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49694e+04 -8.92304e+04 8.84955e+04 2.94228e+02 -2.99224e+02 Constr. rmsd 2.91003e-06 DD step 4661999 vol min/aver 0.329 load imb.: force 15.0% pme mesh/force 1.092 Step Time 4662000 9324.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56677e+03 2.41948e+04 1.80139e+04 1.77311e+02 3.51069e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64623e+04 -1.70002e+03 -2.58954e+05 6.56725e+02 -1.43072e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54804e+04 -8.75912e+04 8.86177e+04 2.96963e+02 4.06283e+02 Constr. rmsd 2.93467e-06 DD step 4662999 vol min/aver 0.325 load imb.: force 10.6% pme mesh/force 1.095 Step Time 4663000 9326.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58751e+03 2.43830e+04 1.79073e+04 2.08851e+02 3.45212e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66361e+04 -1.37859e+03 -2.59968e+05 6.18020e+02 -1.43554e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55385e+04 -8.80154e+04 8.87910e+04 2.97274e+02 4.06849e+02 Constr. rmsd 3.06512e-06 DD step 4663999 vol min/aver 0.316 load imb.: force 9.4% pme mesh/force 1.089 Step Time 4664000 9328.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47199e+03 2.44102e+04 1.80255e+04 1.80746e+02 3.48148e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64043e+04 -2.40617e+03 -2.58772e+05 6.41489e+02 -1.43563e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58354e+04 -8.77272e+04 8.88188e+04 2.98863e+02 1.64384e+02 Constr. rmsd 3.10761e-06 DD step 4664999 vol min/aver 0.330 load imb.: force 13.8% pme mesh/force 1.112 Step Time 4665000 9330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47564e+03 2.48097e+04 1.79501e+04 1.70447e+02 3.41355e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66546e+04 -2.49193e+03 -2.58752e+05 6.06682e+02 -1.43163e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62786e+04 -8.68847e+04 8.88185e+04 3.01236e+02 -5.55652e+01 Constr. rmsd 3.11130e-06 DD step 4665999 vol min/aver 0.327 load imb.: force 10.1% pme mesh/force 1.064 Step Time 4666000 9332.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46592e+03 2.41433e+04 1.79228e+04 1.66481e+02 3.45209e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65166e+04 -2.75622e+03 -2.59242e+05 6.10957e+02 -1.44720e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56182e+04 -8.91016e+04 8.89100e+04 2.97701e+02 2.67366e+01 Constr. rmsd 2.99766e-06 DD step 4666999 vol min/aver 0.348 load imb.: force 12.9% pme mesh/force 1.074 Step Time 4667000 9334.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46621e+03 2.43133e+04 1.79736e+04 1.63681e+02 3.45487e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66765e+04 -1.66942e+03 -2.60239e+05 6.30216e+02 -1.44230e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51352e+04 -8.90949e+04 8.89021e+04 2.95115e+02 -8.58647e+01 Constr. rmsd 2.87297e-06 DD step 4667999 vol min/aver 0.333 load imb.: force 11.2% pme mesh/force 1.122 Step Time 4668000 9336.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42960e+03 2.45171e+04 1.77631e+04 1.71713e+02 3.46488e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64189e+04 -2.33859e+03 -2.59316e+05 5.95544e+02 -1.44294e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54961e+04 -8.87976e+04 8.91234e+04 2.97047e+02 -1.09395e+02 Constr. rmsd 2.97544e-06 DD step 4668999 vol min/aver 0.328 load imb.: force 12.3% pme mesh/force 1.040 Step Time 4669000 9338.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69696e+03 2.41732e+04 1.76568e+04 1.76605e+02 3.41251e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65367e+04 -2.37539e+03 -2.59616e+05 6.04289e+02 -1.44734e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47746e+04 -8.99594e+04 8.91994e+04 2.93185e+02 3.41010e+02 Constr. rmsd 2.96867e-06 DD step 4669999 vol min/aver 0.314 load imb.: force 11.3% pme mesh/force 1.106 Step Time 4670000 9340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56713e+03 2.44967e+04 1.78827e+04 1.78244e+02 3.37824e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64360e+04 -1.95532e+03 -2.59150e+05 6.07709e+02 -1.43559e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61367e+04 -8.74223e+04 8.91853e+04 3.00476e+02 7.25078e+01 Constr. rmsd 2.99513e-06 DD step 4670999 vol min/aver 0.348 load imb.: force 10.0% pme mesh/force 1.065 Step Time 4671000 9342.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50680e+03 2.40849e+04 1.79296e+04 1.65636e+02 3.50871e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65853e+04 -1.63265e+03 -2.59137e+05 6.33422e+02 -1.43355e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61370e+04 -8.72184e+04 8.92225e+04 3.00477e+02 2.50016e+02 Constr. rmsd 3.04750e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4671999 vol min/aver 0.340! load imb.: force 10.2% pme mesh/force 1.147 Step Time 4672000 9344.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50554e+03 2.43222e+04 1.78937e+04 2.07471e+02 3.42308e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63883e+04 -2.36796e+03 -2.58715e+05 6.23233e+02 -1.43720e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58652e+04 -8.78546e+04 8.91861e+04 2.99023e+02 -6.92008e+01 Constr. rmsd 3.00295e-06 DD step 4672999 vol min/aver 0.356 load imb.: force 9.4% pme mesh/force 1.084 Step Time 4673000 9346.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52631e+03 2.44894e+04 1.80078e+04 2.10083e+02 3.45931e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63252e+04 -2.22495e+03 -2.58852e+05 6.38914e+02 -1.43420e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63203e+04 -8.71001e+04 8.91529e+04 3.01459e+02 2.52106e+01 Constr. rmsd 2.94211e-06 DD step 4673999 vol min/aver 0.349 load imb.: force 10.8% pme mesh/force 1.129 Step Time 4674000 9348.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58697e+03 2.49461e+04 1.77818e+04 1.92864e+02 3.28422e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63101e+04 -2.36075e+03 -2.58548e+05 6.31447e+02 -1.43176e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54063e+04 -8.77692e+04 8.92898e+04 2.96566e+02 -1.97267e+02 Constr. rmsd 2.91539e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 4674999 vol min/aver 0.328! load imb.: force 11.1% pme mesh/force 1.083 Step Time 4675000 9350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49979e+03 2.45065e+04 1.78826e+04 1.70961e+02 3.37734e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64865e+04 -2.35879e+03 -2.58798e+05 6.23351e+02 -1.43609e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54226e+04 -8.81868e+04 8.93778e+04 2.96654e+02 1.41145e+02 Constr. rmsd 2.89938e-06 DD step 4675999 vol min/aver 0.311 load imb.: force 12.7% pme mesh/force 1.102 Step Time 4676000 9352.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54281e+03 2.43270e+04 1.77866e+04 1.90842e+02 3.53074e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64440e+04 -2.07621e+03 -2.59288e+05 5.77815e+02 -1.43965e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55423e+04 -8.84226e+04 8.93952e+04 2.97294e+02 5.37820e+02 Constr. rmsd 2.94166e-06 DD step 4676999 vol min/aver 0.316 load imb.: force 9.4% pme mesh/force 1.101 Step Time 4677000 9354.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51619e+03 2.45096e+04 1.80212e+04 1.68970e+02 3.50541e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64164e+04 -2.42498e+03 -2.59119e+05 6.07878e+02 -1.43798e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52720e+04 -8.85260e+04 8.94164e+04 2.95847e+02 2.99986e+02 Constr. rmsd 2.93406e-06 DD step 4677999 vol min/aver 0.332 load imb.: force 12.8% pme mesh/force 1.103 Step Time 4678000 9356.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31435e+03 2.48858e+04 1.80659e+04 1.69062e+02 3.40342e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60712e+04 -1.61587e+03 -2.59663e+05 6.36662e+02 -1.43732e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49694e+04 -8.87627e+04 8.94443e+04 2.94228e+02 -2.47009e+01 Constr. rmsd 2.99277e-06 DD step 4678999 vol min/aver 0.349 load imb.: force 9.7% pme mesh/force 1.150 Step Time 4679000 9358.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40886e+03 2.43016e+04 1.79524e+04 1.82075e+02 3.36837e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59828e+04 -2.39103e+03 -2.59202e+05 6.48094e+02 -1.44749e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51258e+04 -8.96228e+04 8.95005e+04 2.95065e+02 -1.00467e+02 Constr. rmsd 2.96578e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 4679999 vol min/aver 0.319! load imb.: force 12.3% pme mesh/force 1.253 Step Time 4680000 9360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29468e+03 2.41156e+04 1.79000e+04 1.75611e+02 3.61257e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59909e+04 -2.79710e+03 -2.59005e+05 6.16199e+02 -1.45097e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54234e+04 -8.96733e+04 8.94629e+04 2.96658e+02 1.94170e+02 Constr. rmsd 2.97384e-06 DD step 4680999 vol min/aver 0.301 load imb.: force 14.8% pme mesh/force 1.174 Step Time 4681000 9362.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50119e+03 2.46187e+04 1.79830e+04 1.84404e+02 3.35309e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58372e+04 -2.62239e+03 -2.58808e+05 6.35919e+02 -1.44317e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56357e+04 -8.86816e+04 8.96877e+04 2.97794e+02 3.46769e+02 Constr. rmsd 2.97919e-06 DD step 4681999 vol min/aver 0.294 load imb.: force 9.1% pme mesh/force 1.150 Step Time 4682000 9364.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36445e+03 2.47141e+04 1.79930e+04 1.92571e+02 3.33141e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60186e+04 -2.38323e+03 -2.59308e+05 6.28493e+02 -1.44448e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56914e+04 -8.87569e+04 8.97163e+04 2.98092e+02 8.68601e+01 Constr. rmsd 2.94750e-06 DD step 4682999 vol min/aver 0.279 load imb.: force 8.3% pme mesh/force 1.149 Step Time 4683000 9366.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38217e+03 2.41633e+04 1.78474e+04 1.67941e+02 3.51910e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62480e+04 -2.44493e+03 -2.59423e+05 6.35403e+02 -1.44905e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56794e+04 -8.92255e+04 8.97509e+04 2.98028e+02 1.50537e+02 Constr. rmsd 3.00837e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4683999 vol min/aver 0.295! load imb.: force 12.0% pme mesh/force 1.083 Step Time 4684000 9368.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51699e+03 2.41722e+04 1.79194e+04 1.90282e+02 3.46418e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61606e+04 -2.22080e+03 -2.58857e+05 6.36630e+02 -1.44018e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51689e+04 -8.88489e+04 8.99038e+04 2.95296e+02 3.89066e+02 Constr. rmsd 3.09979e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4684999 vol min/aver 0.283! load imb.: force 9.3% pme mesh/force 1.181 Step Time 4685000 9370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57868e+03 2.42495e+04 1.78124e+04 1.53109e+02 3.40556e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60797e+04 -2.65461e+03 -2.58911e+05 6.12191e+02 -1.44675e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51179e+04 -8.95569e+04 8.99432e+04 2.95022e+02 3.26789e+02 Constr. rmsd 2.93890e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4685999 vol min/aver 0.270! load imb.: force 10.4% pme mesh/force 1.131 Step Time 4686000 9372.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60868e+03 2.43077e+04 1.78048e+04 1.75386e+02 3.41084e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61645e+04 -2.06408e+03 -2.58907e+05 6.42607e+02 -1.43857e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47592e+04 -8.90978e+04 8.98382e+04 2.93103e+02 -2.77136e+02 Constr. rmsd 2.82710e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4686999 vol min/aver 0.286! load imb.: force 10.1% pme mesh/force 1.149 Step Time 4687000 9374.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38634e+03 2.42869e+04 1.80400e+04 1.81652e+02 3.48773e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61443e+04 -2.23168e+03 -2.58458e+05 5.88900e+02 -1.43573e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51072e+04 -8.84662e+04 8.97323e+04 2.94966e+02 5.95772e+01 Constr. rmsd 2.94738e-06 DD step 4687999 vol min/aver 0.274 load imb.: force 13.0% pme mesh/force 1.114 Step Time 4688000 9376.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44761e+03 2.43299e+04 1.80004e+04 2.07307e+02 3.42737e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60399e+04 -2.15599e+03 -2.58478e+05 6.45052e+02 -1.43536e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50131e+04 -8.85232e+04 8.99016e+04 2.94462e+02 -4.14720e+02 Constr. rmsd 2.99021e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4688999 vol min/aver 0.283! load imb.: force 7.3% pme mesh/force 1.106 Step Time 4689000 9378.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36556e+03 2.40777e+04 1.79576e+04 1.82699e+02 3.51446e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60831e+04 -1.81340e+03 -2.60236e+05 6.23621e+02 -1.45244e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52986e+04 -8.99458e+04 8.98882e+04 2.95990e+02 -2.14731e+02 Constr. rmsd 2.85648e-06 DD step 4689999 vol min/aver 0.295 load imb.: force 9.4% pme mesh/force 1.172 Step Time 4690000 9380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51676e+03 2.41341e+04 1.80020e+04 1.77671e+02 3.40148e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60937e+04 -1.87166e+03 -2.59702e+05 6.25561e+02 -1.44623e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51410e+04 -8.94818e+04 8.98956e+04 2.95146e+02 6.52079e+01 Constr. rmsd 3.05448e-06 DD step 4690999 vol min/aver 0.310 load imb.: force 9.2% pme mesh/force 1.147 Step Time 4691000 9382.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42224e+03 2.48889e+04 1.81405e+04 1.77624e+02 3.48946e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59681e+04 -2.08266e+03 -2.58930e+05 6.31360e+02 -1.43295e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49257e+04 -8.83692e+04 8.99880e+04 2.93994e+02 5.97626e+02 Constr. rmsd 2.88099e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4691999 vol min/aver 0.325! load imb.: force 8.6% pme mesh/force 1.170 Step Time 4692000 9384.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37967e+03 2.46503e+04 1.80412e+04 1.91002e+02 3.38204e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62587e+04 -1.82373e+03 -2.59406e+05 6.41210e+02 -1.43685e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50460e+04 -8.86392e+04 9.00319e+04 2.94638e+02 5.76223e+01 Constr. rmsd 2.93972e-06 DD step 4692999 vol min/aver 0.314 load imb.: force 8.9% pme mesh/force 1.109 Step Time 4693000 9386.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44793e+03 2.47780e+04 1.78903e+04 2.00438e+02 3.44224e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63492e+04 -3.20261e+03 -2.58194e+05 6.51974e+02 -1.43636e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54102e+04 -8.82260e+04 9.00623e+04 2.96587e+02 -5.12276e+02 Constr. rmsd 3.00138e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 4693999 vol min/aver 0.314! load imb.: force 11.2% pme mesh/force 1.125 Step Time 4694000 9388.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56241e+03 2.40920e+04 1.78590e+04 1.45662e+02 3.39569e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62489e+04 -1.86914e+03 -2.59496e+05 6.69308e+02 -1.44392e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59008e+04 -8.84913e+04 8.99320e+04 2.99213e+02 -2.95244e+02 Constr. rmsd 3.04168e-06 DD step 4694999 vol min/aver 0.301 load imb.: force 10.7% pme mesh/force 1.125 Step Time 4695000 9390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43875e+03 2.41864e+04 1.77951e+04 1.75205e+02 3.48356e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63186e+04 -2.31660e+03 -2.59785e+05 6.08915e+02 -1.45095e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54768e+04 -8.96181e+04 9.01468e+04 2.96944e+02 8.84569e+01 Constr. rmsd 3.04286e-06 DD step 4695999 vol min/aver 0.320 load imb.: force 9.2% pme mesh/force 1.118 Step Time 4696000 9392.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43128e+03 2.39663e+04 1.79899e+04 1.90634e+02 3.53117e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66864e+04 -2.61853e+03 -2.59550e+05 6.08585e+02 -1.44764e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49363e+04 -8.98276e+04 9.02172e+04 2.94051e+02 1.98315e+02 Constr. rmsd 3.05163e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4696999 vol min/aver 0.312! load imb.: force 8.0% pme mesh/force 1.113 Step Time 4697000 9394.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44047e+03 2.42413e+04 1.79173e+04 1.90296e+02 3.47959e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61090e+04 -2.16213e+03 -2.59658e+05 6.43493e+02 -1.44798e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47345e+04 -9.00639e+04 9.00338e+04 2.92970e+02 -3.03102e+02 Constr. rmsd 3.00848e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4697999 vol min/aver 0.302! load imb.: force 10.7% pme mesh/force 1.194 Step Time 4698000 9396.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68453e+03 2.45316e+04 1.79907e+04 2.39675e+02 3.42258e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60571e+04 -2.21974e+03 -2.59341e+05 6.16405e+02 -1.44018e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45376e+04 -8.94803e+04 9.00901e+04 2.91917e+02 -4.46069e+02 Constr. rmsd 3.03972e-06 DD step 4698999 vol min/aver 0.309 load imb.: force 8.2% pme mesh/force 1.190 Step Time 4699000 9398.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32449e+03 2.49963e+04 1.80107e+04 1.53552e+02 3.39369e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61154e+04 -1.74398e+03 -2.59739e+05 6.66228e+02 -1.43822e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44031e+04 -8.94191e+04 9.01795e+04 2.91197e+02 -4.49514e+01 Constr. rmsd 2.95387e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4699999 vol min/aver 0.317! load imb.: force 9.6% pme mesh/force 1.144 Step Time 4700000 9400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54812e+03 2.43670e+04 1.79041e+04 2.04250e+02 3.40682e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61235e+04 -2.53336e+03 -2.59490e+05 6.41540e+02 -1.44828e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46984e+04 -9.01300e+04 9.02932e+04 2.92777e+02 -1.63542e+02 Constr. rmsd 2.96910e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4700999 vol min/aver 0.315! load imb.: force 9.7% pme mesh/force 1.126 Step Time 4701000 9402.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34910e+03 2.42643e+04 1.79510e+04 1.90577e+02 3.41937e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63374e+04 -1.97726e+03 -2.60372e+05 6.48246e+02 -1.45189e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49158e+04 -9.02732e+04 9.03976e+04 2.93941e+02 -1.70814e+02 Constr. rmsd 3.03744e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4701999 vol min/aver 0.334! load imb.: force 9.2% pme mesh/force 1.127 Step Time 4702000 9404.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47539e+03 2.44249e+04 1.79176e+04 2.09212e+02 3.45612e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62066e+04 -1.99744e+03 -2.60342e+05 6.24481e+02 -1.45025e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46421e+04 -9.03827e+04 9.04576e+04 2.92476e+02 -1.88821e+01 Constr. rmsd 2.95001e-06 DD step 4702999 vol min/aver 0.294 load imb.: force 13.3% pme mesh/force 1.080 Step Time 4703000 9406.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34241e+03 2.44264e+04 1.77555e+04 1.59674e+02 3.34514e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62137e+04 -1.83919e+03 -2.59906e+05 6.21500e+02 -1.44881e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41570e+04 -9.07241e+04 9.04937e+04 2.89880e+02 -1.57113e+02 Constr. rmsd 2.86901e-06 DD step 4703999 vol min/aver 0.306 load imb.: force 9.6% pme mesh/force 1.127 Step Time 4704000 9408.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50777e+03 2.43049e+04 1.77743e+04 1.94135e+02 3.33304e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62000e+04 -2.04996e+03 -2.60027e+05 6.26321e+02 -1.45137e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59226e+04 -8.92140e+04 9.06449e+04 2.99330e+02 2.74659e+02 Constr. rmsd 3.09282e-06 DD step 4704999 vol min/aver 0.310 load imb.: force 9.6% pme mesh/force 1.155 Step Time 4705000 9410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60949e+03 2.46872e+04 1.78888e+04 1.83076e+02 3.50472e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61974e+04 -2.22458e+03 -2.59324e+05 6.62393e+02 -1.43816e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60106e+04 -8.78053e+04 9.07347e+04 2.99801e+02 1.78232e+02 Constr. rmsd 3.00712e-06 DD step 4705999 vol min/aver 0.318 load imb.: force 9.5% pme mesh/force 1.115 Step Time 4706000 9412.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44658e+03 2.45848e+04 1.78987e+04 1.83513e+02 3.43723e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60632e+04 -2.58088e+03 -2.59057e+05 6.71357e+02 -1.44353e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54544e+04 -8.88984e+04 9.08574e+04 2.96824e+02 -1.92431e+02 Constr. rmsd 3.02224e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4706999 vol min/aver 0.330! load imb.: force 11.6% pme mesh/force 1.074 Step Time 4707000 9414.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29480e+03 2.39112e+04 1.80046e+04 2.05407e+02 3.47029e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63826e+04 -2.96553e+03 -2.59033e+05 6.25062e+02 -1.45105e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52480e+04 -8.98566e+04 9.08194e+04 2.95719e+02 2.30206e+02 Constr. rmsd 2.95544e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4707999 vol min/aver 0.316! load imb.: force 9.9% pme mesh/force 1.114 Step Time 4708000 9416.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41461e+03 2.43669e+04 1.78569e+04 1.77695e+02 3.33677e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60386e+04 -2.62702e+03 -2.58711e+05 6.38272e+02 -1.44508e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53108e+04 -8.91977e+04 9.07476e+04 2.96055e+02 -6.58110e+01 Constr. rmsd 3.09612e-06 DD step 4708999 vol min/aver 0.323 load imb.: force 9.5% pme mesh/force 1.142 Step Time 4709000 9418.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62807e+03 2.42328e+04 1.78819e+04 1.82877e+02 3.45982e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62986e+04 -2.58731e+03 -2.59057e+05 6.50142e+02 -1.44310e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56002e+04 -8.87095e+04 9.07213e+04 2.97604e+02 -1.06275e+02 Constr. rmsd 3.00697e-06 DD step 4709999 vol min/aver 0.300 load imb.: force 8.5% pme mesh/force 1.098 Step Time 4710000 9420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45049e+03 2.45612e+04 1.78148e+04 1.60664e+02 3.35256e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63425e+04 -2.46156e+03 -2.59702e+05 6.20907e+02 -1.44860e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57228e+04 -8.91373e+04 9.08982e+04 2.98261e+02 1.13990e+02 Constr. rmsd 2.97237e-06 DD step 4710999 vol min/aver 0.284 load imb.: force 7.1% pme mesh/force 1.135 Step Time 4711000 9422.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42369e+03 2.42282e+04 1.80119e+04 2.11629e+02 3.39585e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60985e+04 -2.29263e+03 -2.59342e+05 6.71320e+02 -1.44593e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53072e+04 -8.92860e+04 9.09967e+04 2.96036e+02 3.21752e+02 Constr. rmsd 2.93847e-06 DD step 4711999 vol min/aver 0.303 load imb.: force 9.0% pme mesh/force 1.150 Step Time 4712000 9424.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40472e+03 2.43801e+04 1.79932e+04 2.04426e+02 3.43495e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62689e+04 -2.09343e+03 -2.60460e+05 6.23348e+02 -1.45244e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57494e+04 -8.94943e+04 9.10102e+04 2.98403e+02 5.31612e+02 Constr. rmsd 2.95359e-06 DD step 4712999 vol min/aver 0.302 load imb.: force 10.8% pme mesh/force 1.119 Step Time 4713000 9426.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38587e+03 2.45154e+04 1.78902e+04 1.96729e+02 3.42485e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61408e+04 -1.87429e+03 -2.59484e+05 6.22156e+02 -1.44182e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53068e+04 -8.88757e+04 9.08917e+04 2.96034e+02 1.61198e+02 Constr. rmsd 3.07623e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4713999 vol min/aver 0.302! load imb.: force 10.4% pme mesh/force 1.108 Step Time 4714000 9428.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50070e+03 2.45592e+04 1.80179e+04 2.39330e+02 3.46957e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62930e+04 -2.52408e+03 -2.59292e+05 6.56506e+02 -1.44080e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57859e+04 -8.82941e+04 9.09142e+04 2.98598e+02 2.94537e+01 Constr. rmsd 2.79752e-06 DD step 4714999 vol min/aver 0.323 load imb.: force 8.5% pme mesh/force 1.111 Step Time 4715000 9430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47045e+03 2.42601e+04 1.79747e+04 1.92683e+02 3.53141e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66007e+04 -2.36728e+03 -2.59697e+05 6.18368e+02 -1.44416e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58118e+04 -8.86044e+04 9.10381e+04 2.98737e+02 1.88047e+02 Constr. rmsd 2.88400e-06 DD step 4715999 vol min/aver 0.318 load imb.: force 8.8% pme mesh/force 1.129 Step Time 4716000 9432.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35155e+03 2.47515e+04 1.78661e+04 2.01970e+02 3.41015e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65102e+04 -1.80854e+03 -2.60106e+05 6.37174e+02 -1.44186e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54619e+04 -8.87241e+04 9.11327e+04 2.96864e+02 5.34942e+02 Constr. rmsd 2.94158e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4716999 vol min/aver 0.341! load imb.: force 9.0% pme mesh/force 1.087 Step Time 4717000 9434.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40432e+03 2.42078e+04 1.80016e+04 1.93842e+02 3.48826e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65733e+04 -1.95353e+03 -2.60323e+05 6.05447e+02 -1.44802e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50747e+04 -8.97270e+04 9.12040e+04 2.94791e+02 2.42747e+02 Constr. rmsd 2.97112e-06 DD step 4717999 vol min/aver 0.363 load imb.: force 8.0% pme mesh/force 1.130 Step Time 4718000 9436.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37250e+03 2.43075e+04 1.80555e+04 1.77111e+02 3.55810e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63850e+04 -2.25925e+03 -2.59757e+05 6.53121e+02 -1.44507e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46741e+04 -8.98332e+04 9.11106e+04 2.92647e+02 2.68545e+02 Constr. rmsd 3.03919e-06 DD step 4718999 vol min/aver 0.348 load imb.: force 9.0% pme mesh/force 1.150 Step Time 4719000 9438.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55648e+03 2.42718e+04 1.80105e+04 1.87415e+02 3.44391e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61238e+04 -2.59882e+03 -2.59324e+05 6.24524e+02 -1.44704e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42154e+04 -9.04889e+04 9.10799e+04 2.90192e+02 9.29565e+00 Constr. rmsd 3.12850e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 4719999 vol min/aver 0.345! load imb.: force 10.0% pme mesh/force 1.112 Step Time 4720000 9440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53808e+03 2.42256e+04 1.78576e+04 1.60056e+02 3.39511e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62568e+04 -2.94691e+03 -2.58838e+05 5.92287e+02 -1.44760e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53440e+04 -8.94158e+04 9.11353e+04 2.96233e+02 1.57170e+01 Constr. rmsd 3.15091e-06 DD step 4720999 vol min/aver 0.349 load imb.: force 10.1% pme mesh/force 1.147 Step Time 4721000 9442.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42419e+03 2.45283e+04 1.77866e+04 1.82778e+02 3.42070e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63372e+04 -1.88348e+03 -2.60124e+05 6.46153e+02 -1.44681e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57373e+04 -8.89441e+04 9.12166e+04 2.98338e+02 1.49775e+02 Constr. rmsd 3.03367e-06 DD step 4721999 vol min/aver 0.361 load imb.: force 9.0% pme mesh/force 1.086 Step Time 4722000 9444.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50440e+03 2.47039e+04 1.79796e+04 1.74639e+02 3.42766e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61421e+04 -2.24180e+03 -2.60088e+05 6.42911e+02 -1.44755e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54326e+04 -8.93222e+04 9.13892e+04 2.96707e+02 2.83442e+02 Constr. rmsd 3.06567e-06 DD step 4722999 vol min/aver 0.349 load imb.: force 9.9% pme mesh/force 1.142 Step Time 4723000 9446.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47598e+03 2.40670e+04 1.78837e+04 1.55017e+02 3.48109e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62155e+04 -1.48468e+03 -2.60727e+05 6.39270e+02 -1.45295e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50741e+04 -9.02205e+04 9.12111e+04 2.94788e+02 2.93694e+01 Constr. rmsd 3.05754e-06 DD step 4723999 vol min/aver 0.369 load imb.: force 10.9% pme mesh/force 1.130 Step Time 4724000 9448.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54206e+03 2.43245e+04 1.79334e+04 2.21852e+02 3.57611e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65531e+04 -1.83226e+03 -2.60440e+05 6.20998e+02 -1.44500e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53366e+04 -8.91637e+04 9.13479e+04 2.96193e+02 -4.36769e+01 Constr. rmsd 3.13137e-06 DD step 4724999 vol min/aver 0.355 load imb.: force 10.3% pme mesh/force 1.142 Step Time 4725000 9450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51538e+03 2.44307e+04 1.80511e+04 2.24340e+02 3.50231e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62424e+04 -2.23023e+03 -2.59456e+05 6.43097e+02 -1.44077e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51804e+04 -8.88961e+04 9.12093e+04 2.95357e+02 -4.30023e+00 Constr. rmsd 2.92751e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4725999 vol min/aver 0.373! load imb.: force 11.1% pme mesh/force 1.140 Step Time 4726000 9452.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45597e+03 2.47394e+04 1.79703e+04 1.68951e+02 3.29531e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60505e+04 -2.86873e+03 -2.58470e+05 6.12715e+02 -1.44045e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53202e+04 -8.87252e+04 9.12962e+04 2.96106e+02 -4.07675e+02 Constr. rmsd 2.97870e-06 DD step 4726999 vol min/aver 0.354 load imb.: force 11.5% pme mesh/force 1.120 Step Time 4727000 9454.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49799e+03 2.44012e+04 1.79250e+04 1.80372e+02 3.37817e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62386e+04 -2.32299e+03 -2.59414e+05 6.32193e+02 -1.44483e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60952e+04 -8.83879e+04 9.14660e+04 3.00254e+02 1.89908e+02 Constr. rmsd 3.00154e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4727999 vol min/aver 0.349! load imb.: force 11.5% pme mesh/force 1.133 Step Time 4728000 9456.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69464e+03 2.43860e+04 1.78578e+04 1.99614e+02 3.27264e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59567e+04 -2.20460e+03 -2.58672e+05 6.12657e+02 -1.43896e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51247e+04 -8.87714e+04 9.14028e+04 2.95059e+02 -4.99182e+02 Constr. rmsd 3.06467e-06 DD step 4728999 vol min/aver 0.366 load imb.: force 10.2% pme mesh/force 1.096 Step Time 4729000 9458.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54143e+03 2.46149e+04 1.79119e+04 1.78578e+02 3.44090e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62032e+04 -2.25899e+03 -2.58983e+05 6.24599e+02 -1.43726e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57401e+04 -8.79860e+04 9.16146e+04 2.98353e+02 2.12374e+02 Constr. rmsd 2.98948e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4729999 vol min/aver 0.376! load imb.: force 10.5% pme mesh/force 1.152 Step Time 4730000 9460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36153e+03 2.43899e+04 1.79835e+04 2.04199e+02 3.37676e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64125e+04 -2.51842e+03 -2.59428e+05 6.31690e+02 -1.44586e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51079e+04 -8.94786e+04 9.16293e+04 2.94969e+02 -2.51179e+02 Constr. rmsd 2.93630e-06 DD step 4730999 vol min/aver 0.349 load imb.: force 11.4% pme mesh/force 1.138 Step Time 4731000 9462.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50092e+03 2.38927e+04 1.79464e+04 1.92123e+02 3.39650e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59668e+04 -1.60859e+03 -2.60179e+05 6.17653e+02 -1.45274e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47971e+04 -9.04772e+04 9.15893e+04 2.93306e+02 -2.44889e+02 Constr. rmsd 3.19990e-06 DD step 4731999 vol min/aver 0.371 load imb.: force 10.0% pme mesh/force 1.129 Step Time 4732000 9464.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46645e+03 2.36968e+04 1.79625e+04 1.73987e+02 3.45439e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59732e+04 -2.31488e+03 -2.59962e+05 6.28542e+02 -1.45921e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54098e+04 -9.05116e+04 9.17004e+04 2.96585e+02 2.75499e+02 Constr. rmsd 3.02071e-06 DD step 4732999 vol min/aver 0.377 load imb.: force 7.9% pme mesh/force 1.130 Step Time 4733000 9466.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56132e+03 2.41385e+04 1.78860e+04 2.04779e+02 3.38195e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61693e+04 -1.76651e+03 -2.60082e+05 6.27993e+02 -1.44879e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52166e+04 -8.96622e+04 9.16479e+04 2.95551e+02 1.16086e+02 Constr. rmsd 2.88821e-06 DD step 4733999 vol min/aver 0.356 load imb.: force 7.6% pme mesh/force 1.172 Step Time 4734000 9468.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65232e+03 2.45378e+04 1.79363e+04 1.61331e+02 3.50957e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61384e+04 -2.18716e+03 -2.58956e+05 6.35914e+02 -1.43571e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47357e+04 -8.88354e+04 9.16800e+04 2.92977e+02 -1.34250e+02 Constr. rmsd 2.94499e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 4734999 vol min/aver 0.362! load imb.: force 8.6% pme mesh/force 1.139 Step Time 4735000 9470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32308e+03 2.40654e+04 1.80031e+04 1.72732e+02 3.42626e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61158e+04 -2.41211e+03 -2.59157e+05 6.44930e+02 -1.44818e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56924e+04 -8.91252e+04 9.16240e+04 2.98098e+02 9.78910e+01 Constr. rmsd 3.16091e-06 DD step 4735999 vol min/aver 0.359 load imb.: force 8.8% pme mesh/force 1.141 Step Time 4736000 9472.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57487e+03 2.46370e+04 1.79456e+04 1.92913e+02 3.33029e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58517e+04 -2.16319e+03 -2.58588e+05 6.46439e+02 -1.43573e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60724e+04 -8.75001e+04 9.16978e+04 3.00132e+02 -7.43582e+01 Constr. rmsd 3.00274e-06 DD step 4736999 vol min/aver 0.322 load imb.: force 10.3% pme mesh/force 1.108 Step Time 4737000 9474.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54604e+03 2.49674e+04 1.79899e+04 1.71805e+02 3.41271e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58662e+04 -2.02062e+03 -2.58218e+05 6.50527e+02 -1.42634e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50742e+04 -8.75603e+04 9.17896e+04 2.94789e+02 -4.52392e+01 Constr. rmsd 2.87055e-06 DD step 4737999 vol min/aver 0.326 load imb.: force 9.5% pme mesh/force 1.132 Step Time 4738000 9476.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41036e+03 2.48131e+04 1.79361e+04 1.62298e+02 3.33945e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56913e+04 -2.34127e+03 -2.58550e+05 5.97659e+02 -1.43941e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64467e+04 -8.74943e+04 9.17915e+04 3.02135e+02 3.51399e+01 Constr. rmsd 3.07355e-06 DD step 4738999 vol min/aver 0.301 load imb.: force 10.7% pme mesh/force 1.104 Step Time 4739000 9478.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48824e+03 2.41510e+04 1.78765e+04 1.95473e+02 3.40842e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60547e+04 -2.28713e+03 -2.59430e+05 6.29990e+02 -1.44913e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48729e+04 -9.00404e+04 9.18853e+04 2.93711e+02 -7.01276e+01 Constr. rmsd 2.93093e-06 DD step 4739999 vol min/aver 0.326 load imb.: force 11.7% pme mesh/force 1.146 Step Time 4740000 9480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44231e+03 2.37964e+04 1.79032e+04 1.72395e+02 3.37073e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60646e+04 -1.69367e+03 -2.60675e+05 5.90841e+02 -1.46028e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48155e+04 -9.12128e+04 9.19345e+04 2.93404e+02 1.85065e+02 Constr. rmsd 3.01792e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 4740999 vol min/aver 0.350! load imb.: force 10.9% pme mesh/force 1.065 Step Time 4741000 9482.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51136e+03 2.41446e+04 1.81842e+04 2.05854e+02 3.43607e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58434e+04 -2.67549e+03 -2.59352e+05 6.47708e+02 -1.45054e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50011e+04 -9.00534e+04 9.18120e+04 2.94397e+02 -4.26135e+02 Constr. rmsd 2.90274e-06 DD step 4741999 vol min/aver 0.332 load imb.: force 9.1% pme mesh/force 1.119 Step Time 4742000 9484.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51745e+03 2.47826e+04 1.80451e+04 1.86942e+02 3.38331e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59075e+04 -2.66460e+03 -2.59029e+05 6.20530e+02 -1.44251e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50552e+04 -8.91955e+04 9.19712e+04 2.94687e+02 -4.69246e+02 Constr. rmsd 3.00322e-06 DD step 4742999 vol min/aver 0.330 load imb.: force 8.8% pme mesh/force 1.090 Step Time 4743000 9486.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53694e+03 2.42299e+04 1.78355e+04 1.96339e+02 3.45939e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60745e+04 -2.59715e+03 -2.58611e+05 6.37950e+02 -1.44238e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52090e+04 -8.90288e+04 9.20712e+04 2.95510e+02 -5.47367e+01 Constr. rmsd 3.00245e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4743999 vol min/aver 0.339! load imb.: force 7.2% pme mesh/force 1.168 Step Time 4744000 9488.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57280e+03 2.45182e+04 1.78544e+04 1.84263e+02 3.33625e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57803e+04 -2.64710e+03 -2.58774e+05 6.44676e+02 -1.44530e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44703e+04 -9.00596e+04 9.20823e+04 2.91557e+02 -4.48499e+02 Constr. rmsd 2.87945e-06 DD step 4744999 vol min/aver 0.345 load imb.: force 7.9% pme mesh/force 1.156 Step Time 4745000 9490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52153e+03 2.39703e+04 1.79888e+04 1.94461e+02 3.48902e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60162e+04 -2.46058e+03 -2.59542e+05 6.16347e+02 -1.45206e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49792e+04 -9.02272e+04 9.19881e+04 2.94280e+02 -1.32229e+02 Constr. rmsd 2.93164e-06 DD step 4745999 vol min/aver 0.345 load imb.: force 9.2% pme mesh/force 1.115 Step Time 4746000 9492.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36374e+03 2.42317e+04 1.82952e+04 1.73045e+02 3.54702e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59260e+04 -2.45391e+03 -2.58582e+05 6.17766e+02 -1.43882e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45641e+04 -8.93175e+04 9.19954e+04 2.92058e+02 2.44497e+02 Constr. rmsd 3.00287e-06 DD step 4746999 vol min/aver 0.346 load imb.: force 10.5% pme mesh/force 1.096 Step Time 4747000 9494.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41190e+03 2.38586e+04 1.80827e+04 1.70345e+02 3.53017e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60900e+04 -2.36282e+03 -2.59286e+05 6.36535e+02 -1.44868e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46196e+04 -9.02486e+04 9.20954e+04 2.92355e+02 1.69862e+02 Constr. rmsd 3.02497e-06 DD step 4747999 vol min/aver 0.333 load imb.: force 9.1% pme mesh/force 1.154 Step Time 4748000 9496.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59473e+03 2.40132e+04 1.80243e+04 1.58166e+02 3.44681e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59823e+04 -2.25213e+03 -2.59488e+05 6.30057e+02 -1.44891e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53528e+04 -8.95378e+04 9.20728e+04 2.96280e+02 -4.30690e+02 Constr. rmsd 3.10136e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4748999 vol min/aver 0.335! load imb.: force 8.6% pme mesh/force 1.128 Step Time 4749000 9498.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54292e+03 2.47673e+04 1.82049e+04 2.00061e+02 3.41860e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59303e+04 -2.08839e+03 -2.59181e+05 6.25829e+02 -1.43580e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56307e+04 -8.79489e+04 9.20951e+04 2.97767e+02 7.37329e+00 Constr. rmsd 3.00294e-06 DD step 4749999 vol min/aver 0.325 load imb.: force 10.4% pme mesh/force 1.107 Step Time 4750000 9500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47543e+03 2.44947e+04 1.79291e+04 1.57262e+02 3.49504e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60012e+04 -3.03033e+03 -2.58062e+05 6.50395e+02 -1.43889e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53364e+04 -8.85528e+04 9.20560e+04 2.96192e+02 -2.78625e+02 Constr. rmsd 2.99971e-06 DD step 4750999 vol min/aver 0.345 load imb.: force 9.6% pme mesh/force 1.147 Step Time 4751000 9502.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47002e+03 2.45892e+04 1.79529e+04 1.73358e+02 3.40312e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61342e+04 -2.44925e+03 -2.58787e+05 6.63243e+02 -1.43850e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56640e+04 -8.81863e+04 9.20433e+04 2.97946e+02 -3.15614e+02 Constr. rmsd 3.03548e-06 DD step 4751999 vol min/aver 0.332 load imb.: force 9.9% pme mesh/force 1.121 Step Time 4752000 9504.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56136e+03 2.43150e+04 1.80397e+04 1.74443e+02 3.40112e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57280e+04 -2.39107e+03 -2.58500e+05 6.53295e+02 -1.44018e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53650e+04 -8.86530e+04 9.21968e+04 2.96345e+02 -1.06540e+02 Constr. rmsd 3.09545e-06 DD step 4752999 vol min/aver 0.322 load imb.: force 10.2% pme mesh/force 1.115 Step Time 4753000 9506.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46961e+03 2.42612e+04 1.80056e+04 2.06939e+02 3.48623e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58852e+04 -2.46554e+03 -2.58491e+05 6.52855e+02 -1.43989e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50981e+04 -8.88906e+04 9.23626e+04 2.94917e+02 9.88897e+00 Constr. rmsd 2.94782e-06 DD step 4753999 vol min/aver 0.322 load imb.: force 10.1% pme mesh/force 1.131 Step Time 4754000 9508.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40042e+03 2.40545e+04 1.81129e+04 1.81305e+02 3.38602e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59642e+04 -2.49174e+03 -2.58625e+05 6.15493e+02 -1.44402e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50706e+04 -8.93309e+04 9.23258e+04 2.94770e+02 -2.11460e+01 Constr. rmsd 3.10814e-06 DD step 4754999 vol min/aver 0.330 load imb.: force 8.8% pme mesh/force 1.140 Step Time 4755000 9510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39922e+03 2.45596e+04 1.81051e+04 1.89863e+02 3.38178e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58206e+04 -2.68955e+03 -2.58849e+05 6.37155e+02 -1.44445e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49395e+04 -8.95052e+04 9.23991e+04 2.94068e+02 -5.02333e+01 Constr. rmsd 2.97047e-06 DD step 4755999 vol min/aver 0.307 load imb.: force 9.9% pme mesh/force 1.147 Step Time 4756000 9512.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38533e+03 2.44287e+04 1.81561e+04 1.92652e+02 3.52826e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59132e+04 -3.01355e+03 -2.57968e+05 6.20278e+02 -1.43757e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52494e+04 -8.85075e+04 9.22366e+04 2.95726e+02 -4.29064e+02 Constr. rmsd 3.08640e-06 DD step 4756999 vol min/aver 0.312 load imb.: force 11.8% pme mesh/force 1.104 Step Time 4757000 9514.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37544e+03 2.42809e+04 1.81756e+04 2.04903e+02 3.58582e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58907e+04 -2.17302e+03 -2.58974e+05 6.27674e+02 -1.44006e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49844e+04 -8.90215e+04 9.25306e+04 2.94308e+02 1.08684e+02 Constr. rmsd 2.92573e-06 DD step 4757999 vol min/aver 0.326 load imb.: force 8.9% pme mesh/force 1.128 Step Time 4758000 9516.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47489e+03 2.47508e+04 1.79047e+04 1.79577e+02 3.43376e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57904e+04 -2.17560e+03 -2.59284e+05 6.05570e+02 -1.44320e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55231e+04 -8.87969e+04 9.26698e+04 2.97192e+02 -6.27626e+01 Constr. rmsd 2.95792e-06 DD step 4758999 vol min/aver 0.330 load imb.: force 8.7% pme mesh/force 1.138 Step Time 4759000 9518.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63450e+03 2.40393e+04 1.81559e+04 2.00061e+02 3.42817e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58552e+04 -2.68617e+03 -2.58383e+05 6.39868e+02 -1.44116e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53283e+04 -8.87880e+04 9.26188e+04 2.96149e+02 -4.89054e+02 Constr. rmsd 3.03893e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 4759999 vol min/aver 0.324! load imb.: force 9.0% pme mesh/force 1.111 Step Time 4760000 9520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51863e+03 2.41139e+04 1.80589e+04 1.90218e+02 3.41436e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61110e+04 -2.55380e+03 -2.59592e+05 6.36165e+02 -1.45103e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48418e+04 -9.02612e+04 9.26841e+04 2.93545e+02 -1.69057e+02 Constr. rmsd 2.99568e-06 DD step 4760999 vol min/aver 0.318 load imb.: force 7.8% pme mesh/force 1.136 Step Time 4761000 9522.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41881e+03 2.40966e+04 1.78764e+04 1.79555e+02 3.35994e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58715e+04 -1.86912e+03 -2.59759e+05 6.16783e+02 -1.45208e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43390e+04 -9.08694e+04 9.25664e+04 2.90854e+02 6.03902e+01 Constr. rmsd 2.98752e-06 DD step 4761999 vol min/aver 0.315 load imb.: force 9.4% pme mesh/force 1.101 Step Time 4762000 9524.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53560e+03 2.41527e+04 1.81150e+04 1.81092e+02 3.37278e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59355e+04 -1.86296e+03 -2.60214e+05 6.35278e+02 -1.45149e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44452e+04 -9.07035e+04 9.27744e+04 2.91422e+02 -2.36877e+02 Constr. rmsd 3.00752e-06 DD step 4762999 vol min/aver 0.330 load imb.: force 7.3% pme mesh/force 1.116 Step Time 4763000 9526.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33493e+03 2.38927e+04 1.80307e+04 2.12297e+02 3.43815e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61664e+04 -2.61321e+03 -2.59569e+05 6.16117e+02 -1.45491e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46041e+04 -9.08867e+04 9.28850e+04 2.92273e+02 -4.82705e+01 Constr. rmsd 2.96564e-06 DD step 4763999 vol min/aver 0.329 load imb.: force 8.7% pme mesh/force 1.098 Step Time 4764000 9528.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55825e+03 2.42485e+04 1.81358e+04 1.76801e+02 3.54069e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60073e+04 -2.07349e+03 -2.60032e+05 5.97185e+02 -1.44840e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44722e+04 -9.03683e+04 9.29443e+04 2.91566e+02 -1.64712e+02 Constr. rmsd 2.92146e-06 DD step 4764999 vol min/aver 0.285 load imb.: force 10.8% pme mesh/force 1.105 Step Time 4765000 9530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47133e+03 2.40924e+04 1.81522e+04 1.98938e+02 3.46708e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58341e+04 -2.30715e+03 -2.59532e+05 6.63793e+02 -1.44959e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49654e+04 -8.99936e+04 9.29367e+04 2.94207e+02 1.66178e+02 Constr. rmsd 2.89952e-06 DD step 4765999 vol min/aver 0.302 load imb.: force 11.0% pme mesh/force 1.117 Step Time 4766000 9532.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49725e+03 2.38812e+04 1.79654e+04 1.76119e+02 3.43988e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60563e+04 -2.27376e+03 -2.59744e+05 6.63447e+02 -1.45338e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51745e+04 -9.01633e+04 9.28924e+04 2.95326e+02 -3.31449e+02 Constr. rmsd 3.13264e-06 DD step 4766999 vol min/aver 0.304 load imb.: force 9.1% pme mesh/force 1.097 Step Time 4767000 9534.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59369e+03 2.44536e+04 1.81727e+04 2.14510e+02 3.39144e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59541e+04 -2.53113e+03 -2.58634e+05 6.28939e+02 -1.43756e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52870e+04 -8.84689e+04 9.29508e+04 2.95928e+02 -1.05912e+02 Constr. rmsd 3.19608e-06 DD step 4767999 vol min/aver 0.310 load imb.: force 11.5% pme mesh/force 1.096 Step Time 4768000 9536.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48743e+03 2.42372e+04 1.80487e+04 2.02013e+02 3.44636e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60211e+04 -2.33322e+03 -2.58746e+05 5.96328e+02 -1.44040e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52661e+04 -8.87737e+04 9.29503e+04 2.95816e+02 -6.64330e+01 Constr. rmsd 3.08014e-06 DD step 4768999 vol min/aver 0.328 load imb.: force 10.7% pme mesh/force 1.094 Step Time 4769000 9538.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29733e+03 2.43354e+04 1.79742e+04 1.73778e+02 3.37309e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62485e+04 -2.10450e+03 -2.59530e+05 6.41683e+02 -1.44590e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51734e+04 -8.94169e+04 9.29603e+04 2.95320e+02 7.93473e+01 Constr. rmsd 2.98019e-06 DD step 4769999 vol min/aver 0.310 load imb.: force 11.8% pme mesh/force 1.104 Step Time 4770000 9540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43578e+03 2.41428e+04 1.79180e+04 1.98556e+02 3.35650e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62090e+04 -1.91936e+03 -2.59841e+05 6.04761e+02 -1.44895e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48187e+04 -9.00761e+04 9.30399e+04 2.93421e+02 3.39343e+01 Constr. rmsd 3.16270e-06 DD step 4770999 vol min/aver 0.315 load imb.: force 10.2% pme mesh/force 1.128 Step Time 4771000 9542.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56994e+03 2.44200e+04 1.80052e+04 1.91040e+02 3.44603e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60406e+04 -1.48590e+03 -2.59840e+05 6.65878e+02 -1.43987e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55186e+04 -8.84684e+04 9.30020e+04 2.97168e+02 6.73707e+02 Constr. rmsd 3.10628e-06 DD step 4771999 vol min/aver 0.343 load imb.: force 9.0% pme mesh/force 1.131 Step Time 4772000 9544.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44235e+03 2.45358e+04 1.78286e+04 1.79469e+02 3.36841e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62383e+04 -2.45025e+03 -2.58934e+05 6.30646e+02 -1.44160e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53977e+04 -8.87627e+04 9.29645e+04 2.96521e+02 -1.78145e+02 Constr. rmsd 3.11306e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4772999 vol min/aver 0.318! load imb.: force 8.3% pme mesh/force 1.108 Step Time 4773000 9546.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60383e+03 2.43469e+04 1.79325e+04 1.52388e+02 3.40499e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62409e+04 -2.35944e+03 -2.58963e+05 6.58783e+02 -1.43983e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48680e+04 -8.91145e+04 9.31077e+04 2.93685e+02 5.11018e+01 Constr. rmsd 2.99569e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 4773999 vol min/aver 0.322! load imb.: force 10.8% pme mesh/force 1.134 Step Time 4774000 9548.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60732e+03 2.44325e+04 1.80646e+04 1.87973e+02 3.35836e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63053e+04 -2.76891e+03 -2.58455e+05 6.46507e+02 -1.43621e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43094e+04 -8.93120e+04 9.31306e+04 2.90695e+02 -2.03096e+02 Constr. rmsd 3.03579e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4774999 vol min/aver 0.338! load imb.: force 8.2% pme mesh/force 1.110 Step Time 4775000 9550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47817e+03 2.36884e+04 1.78912e+04 1.82386e+02 3.38829e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62057e+04 -2.64187e+03 -2.59658e+05 6.43597e+02 -1.45823e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52800e+04 -9.05427e+04 9.30327e+04 2.95890e+02 -5.08565e+02 Constr. rmsd 3.04529e-06 DD step 4775999 vol min/aver 0.334 load imb.: force 9.2% pme mesh/force 1.112 Step Time 4776000 9552.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55530e+03 2.42339e+04 1.79019e+04 2.20600e+02 3.43456e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62022e+04 -1.95334e+03 -2.59655e+05 5.96754e+02 -1.44464e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51662e+04 -8.92974e+04 9.32522e+04 2.95281e+02 5.61988e+01 Constr. rmsd 2.96242e-06 DD step 4776999 vol min/aver 0.314 load imb.: force 11.3% pme mesh/force 1.108 Step Time 4777000 9554.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49333e+03 2.41604e+04 1.79556e+04 1.63969e+02 3.53037e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63462e+04 -2.28046e+03 -2.59510e+05 6.15654e+02 -1.44525e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49609e+04 -8.95639e+04 9.33643e+04 2.94182e+02 -3.22991e+01 Constr. rmsd 2.96324e-06 DD step 4777999 vol min/aver 0.293 load imb.: force 9.3% pme mesh/force 1.075 Step Time 4778000 9556.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51442e+03 2.43010e+04 1.78668e+04 1.98381e+02 3.47057e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62118e+04 -2.53575e+03 -2.58934e+05 6.34086e+02 -1.44273e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52912e+04 -8.89815e+04 9.31920e+04 2.95950e+02 -1.14410e+02 Constr. rmsd 3.01700e-06 DD step 4778999 vol min/aver 0.298 load imb.: force 9.7% pme mesh/force 1.126 Step Time 4779000 9558.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50985e+03 2.44455e+04 1.80197e+04 1.95462e+02 3.46455e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61714e+04 -1.90524e+03 -2.59232e+05 6.28558e+02 -1.43702e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49921e+04 -8.87102e+04 9.31824e+04 2.94349e+02 -1.71182e+01 Constr. rmsd 3.04917e-06 DD step 4779999 vol min/aver 0.338 load imb.: force 15.5% pme mesh/force 1.063 Step Time 4780000 9560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55714e+03 2.42620e+04 1.81243e+04 1.83191e+02 3.42401e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62428e+04 -1.88198e+03 -2.59312e+05 6.15799e+02 -1.43784e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62561e+04 -8.75282e+04 9.31634e+04 3.01115e+02 -3.62348e+01 Constr. rmsd 3.05401e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4780999 vol min/aver 0.332! load imb.: force 8.8% pme mesh/force 1.138 Step Time 4781000 9562.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49303e+03 2.42896e+04 1.79316e+04 1.65340e+02 3.46377e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64455e+04 -2.01623e+03 -2.59656e+05 6.24185e+02 -1.44260e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61438e+04 -8.81159e+04 9.34712e+04 3.00514e+02 -7.87386e+01 Constr. rmsd 2.95633e-06 DD step 4781999 vol min/aver 0.348 load imb.: force 10.9% pme mesh/force 1.132 Step Time 4782000 9564.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58719e+03 2.42400e+04 1.78762e+04 2.00225e+02 3.45829e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62978e+04 -2.11278e+03 -2.59595e+05 6.27385e+02 -1.44420e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51441e+04 -8.92761e+04 9.35632e+04 2.95163e+02 3.53268e+02 Constr. rmsd 2.93789e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4782999 vol min/aver 0.341! load imb.: force 13.1% pme mesh/force 1.081 Step Time 4783000 9566.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54282e+03 2.41884e+04 1.79682e+04 2.19516e+02 3.49061e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62373e+04 -2.01535e+03 -2.59720e+05 6.20256e+02 -1.44469e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53359e+04 -8.91327e+04 9.36331e+04 2.96189e+02 2.71558e+02 Constr. rmsd 3.02941e-06 DD step 4783999 vol min/aver 0.336 load imb.: force 10.1% pme mesh/force 1.118 Step Time 4784000 9568.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31887e+03 2.41082e+04 1.79051e+04 1.64995e+02 3.52991e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62245e+04 -2.08656e+03 -2.59519e+05 6.69869e+02 -1.44684e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50930e+04 -8.95915e+04 9.35789e+04 2.94889e+02 3.76976e+02 Constr. rmsd 3.07005e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 4784999 vol min/aver 0.332! load imb.: force 10.6% pme mesh/force 1.128 Step Time 4785000 9570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56491e+03 2.45103e+04 1.81611e+04 1.53652e+02 3.49866e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60892e+04 -1.81746e+03 -2.59432e+05 6.35238e+02 -1.43636e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51025e+04 -8.85339e+04 9.36265e+04 2.94940e+02 1.76707e+02 Constr. rmsd 3.04705e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 4785999 vol min/aver 0.342! load imb.: force 10.9% pme mesh/force 1.113 Step Time 4786000 9572.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36267e+03 2.45574e+04 1.80396e+04 2.16101e+02 3.52538e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62769e+04 -1.85083e+03 -2.59295e+05 6.33017e+02 -1.43535e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55226e+04 -8.80123e+04 9.34368e+04 2.97189e+02 6.12471e+02 Constr. rmsd 2.94163e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 4786999 vol min/aver 0.327! load imb.: force 10.4% pme mesh/force 1.093 Step Time 4787000 9574.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51082e+03 2.43831e+04 1.79089e+04 1.66875e+02 3.46355e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62549e+04 -2.15001e+03 -2.59467e+05 6.25664e+02 -1.44303e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50693e+04 -8.92338e+04 9.35683e+04 2.94763e+02 -1.49711e+01 Constr. rmsd 2.93061e-06 DD step 4787999 vol min/aver 0.324 load imb.: force 9.3% pme mesh/force 1.088 Step Time 4788000 9576.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39847e+03 2.43072e+04 1.79500e+04 2.35803e+02 3.35733e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61924e+04 -1.92329e+03 -2.59647e+05 6.34295e+02 -1.44495e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49076e+04 -8.95871e+04 9.35733e+04 2.93897e+02 8.19667e+01 Constr. rmsd 2.89669e-06 DD step 4788999 vol min/aver 0.321 load imb.: force 10.4% pme mesh/force 1.076 Step Time 4789000 9578.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43925e+03 2.43447e+04 1.79170e+04 2.21736e+02 3.53672e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63555e+04 -1.42725e+03 -2.60111e+05 6.46612e+02 -1.44076e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57437e+04 -8.83327e+04 9.35515e+04 2.98372e+02 4.17796e+02 Constr. rmsd 3.15550e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 4789999 vol min/aver 0.309! load imb.: force 9.1% pme mesh/force 1.109 Step Time 4790000 9580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.76343e+03 2.42770e+04 1.79564e+04 1.63672e+02 3.47338e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66491e+04 -1.94898e+03 -2.59842e+05 6.15478e+02 -1.43893e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52205e+04 -8.86721e+04 9.36707e+04 2.95572e+02 -2.64042e+02 Constr. rmsd 3.08401e-06 DD step 4790999 vol min/aver 0.300 load imb.: force 12.0% pme mesh/force 1.123 Step Time 4791000 9582.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47991e+03 2.39951e+04 1.79020e+04 2.15243e+02 3.43944e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63743e+04 -2.06746e+03 -2.59058e+05 6.51273e+02 -1.44069e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49028e+04 -8.91657e+04 9.38067e+04 2.93871e+02 4.70864e+02 Constr. rmsd 2.97788e-06 DD step 4791999 vol min/aver 0.309 load imb.: force 7.7% pme mesh/force 1.136 Step Time 4792000 9584.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55060e+03 2.40667e+04 1.79358e+04 1.98661e+02 3.50504e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64042e+04 -2.47645e+03 -2.59452e+05 6.93837e+02 -1.44574e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61368e+04 -8.84373e+04 9.38848e+04 3.00477e+02 -3.33742e+02 Constr. rmsd 3.15389e-06 DD step 4792999 vol min/aver 0.312 load imb.: force 8.1% pme mesh/force 1.173 Step Time 4793000 9586.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47970e+03 2.40667e+04 1.80515e+04 1.81112e+02 3.44267e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65057e+04 -1.85917e+03 -2.59728e+05 6.33286e+02 -1.44227e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52617e+04 -8.89649e+04 9.37864e+04 2.95792e+02 1.19587e+02 Constr. rmsd 2.99232e-06 DD step 4793999 vol min/aver 0.313 load imb.: force 9.3% pme mesh/force 1.170 Step Time 4794000 9588.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28135e+03 2.42212e+04 1.78892e+04 2.04579e+02 3.48952e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65884e+04 -2.17503e+03 -2.59800e+05 6.00199e+02 -1.44701e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46138e+04 -9.00873e+04 9.38445e+04 2.92324e+02 2.15290e+02 Constr. rmsd 2.87746e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 4794999 vol min/aver 0.291! load imb.: force 10.1% pme mesh/force 1.172 Step Time 4795000 9590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42642e+03 2.44039e+04 1.80190e+04 1.82973e+02 3.50935e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63214e+04 -2.12957e+03 -2.59304e+05 6.36283e+02 -1.43934e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53875e+04 -8.85467e+04 9.38310e+04 2.96466e+02 2.36042e+01 Constr. rmsd 2.92589e-06 DD step 4795999 vol min/aver 0.268 load imb.: force 9.6% pme mesh/force 1.145 Step Time 4796000 9592.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48943e+03 2.42660e+04 1.79932e+04 1.88098e+02 3.59634e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65469e+04 -2.87101e+03 -2.59153e+05 6.74499e+02 -1.44270e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60525e+04 -8.82173e+04 9.38666e+04 3.00025e+02 -8.07821e+01 Constr. rmsd 3.08048e-06 DD step 4796999 vol min/aver 0.301 load imb.: force 11.0% pme mesh/force 1.095 Step Time 4797000 9594.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51747e+03 2.45415e+04 1.81532e+04 1.83218e+02 3.42326e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62640e+04 -2.62729e+03 -2.59184e+05 6.29744e+02 -1.44099e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59827e+04 -8.81160e+04 9.40414e+04 2.99652e+02 -3.57006e+02 Constr. rmsd 2.92539e-06 DD step 4797999 vol min/aver 0.308 load imb.: force 11.9% pme mesh/force 1.095 Step Time 4798000 9596.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62558e+03 2.43151e+04 1.80782e+04 1.92725e+02 3.45937e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64468e+04 -2.21687e+03 -2.58707e+05 6.10309e+02 -1.43196e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60739e+04 -8.71216e+04 9.40253e+04 3.00140e+02 -1.88092e+02 Constr. rmsd 3.14657e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 4798999 vol min/aver 0.289! load imb.: force 12.0% pme mesh/force 1.100 Step Time 4799000 9598.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55182e+03 2.40476e+04 1.79945e+04 2.13862e+02 3.40136e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63075e+04 -1.61817e+03 -2.60102e+05 6.32684e+02 -1.44571e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53552e+04 -8.92155e+04 9.41685e+04 2.96293e+02 3.09918e+02 Constr. rmsd 3.02867e-06 DD step 4799999 vol min/aver 0.294 load imb.: force 10.6% pme mesh/force 1.110 Step Time 4800000 9600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59904e+03 2.43019e+04 1.79552e+04 2.09392e+02 3.41567e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64262e+04 -1.44442e+03 -2.60113e+05 6.43798e+02 -1.44006e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54400e+04 -8.85660e+04 9.42665e+04 2.96747e+02 3.16191e+02 Constr. rmsd 3.00389e-06 DD step 4800999 vol min/aver 0.311 load imb.: force 28.1% pme mesh/force 1.010 Step Time 4801000 9602.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53869e+03 2.42723e+04 1.80230e+04 2.34430e+02 3.40311e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65592e+04 -1.92490e+03 -2.59995e+05 6.33820e+02 -1.44255e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47329e+04 -8.95222e+04 9.42123e+04 2.92962e+02 2.28261e+02 Constr. rmsd 2.96204e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 4801999 vol min/aver 0.294! load imb.: force 11.8% pme mesh/force 1.125 Step Time 4802000 9604.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42165e+03 2.40767e+04 1.79031e+04 1.57064e+02 3.39150e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65545e+04 -2.56834e+03 -2.59758e+05 6.07986e+02 -1.45214e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51995e+04 -9.00142e+04 9.42927e+04 2.95459e+02 1.42963e+02 Constr. rmsd 3.06967e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 4802999 vol min/aver 0.326! load imb.: force 9.1% pme mesh/force 1.178 Step Time 4803000 9606.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47825e+03 2.43078e+04 1.80553e+04 1.79032e+02 3.38636e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60810e+04 -1.93036e+03 -2.59436e+05 6.44635e+02 -1.44234e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52655e+04 -8.89681e+04 9.42829e+04 2.95813e+02 3.18143e+02 Constr. rmsd 3.02757e-06 DD step 4803999 vol min/aver 0.329 load imb.: force 10.4% pme mesh/force 1.126 Step Time 4804000 9608.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28059e+03 2.40764e+04 1.79365e+04 1.98740e+02 3.48398e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63430e+04 -1.64996e+03 -2.59822e+05 6.46902e+02 -1.44506e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56169e+04 -8.88887e+04 9.42303e+04 2.97693e+02 1.36755e+02 Constr. rmsd 2.97952e-06 DD step 4804999 vol min/aver 0.343 load imb.: force 8.8% pme mesh/force 1.183 Step Time 4805000 9610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56028e+03 2.41732e+04 1.79346e+04 1.89117e+02 3.46114e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63330e+04 -2.36515e+03 -2.59811e+05 6.60535e+02 -1.44864e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53920e+04 -8.94724e+04 9.43024e+04 2.96490e+02 -6.99515e+02 Constr. rmsd 2.97402e-06 DD step 4805999 vol min/aver 0.331 load imb.: force 11.3% pme mesh/force 1.156 Step Time 4806000 9612.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40134e+03 2.42883e+04 1.79032e+04 1.89774e+02 3.47754e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62746e+04 -2.59527e+03 -2.59351e+05 6.03422e+02 -1.44808e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50087e+04 -8.97990e+04 9.43018e+04 2.94438e+02 1.55252e+02 Constr. rmsd 3.13773e-06 DD step 4806999 vol min/aver 0.336 load imb.: force 10.5% pme mesh/force 1.126 Step Time 4807000 9614.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46264e+03 2.42100e+04 1.78523e+04 1.51711e+02 3.41263e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63850e+04 -1.90062e+03 -2.59867e+05 6.44807e+02 -1.44648e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49744e+04 -8.96738e+04 9.43477e+04 2.94255e+02 -4.98697e+01 Constr. rmsd 3.08817e-06 DD step 4807999 vol min/aver 0.365 load imb.: force 11.8% pme mesh/force 1.142 Step Time 4808000 9616.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42602e+03 2.47032e+04 1.79837e+04 1.37386e+02 3.42359e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61531e+04 -2.46057e+03 -2.58926e+05 6.39090e+02 -1.43920e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55646e+04 -8.83555e+04 9.43376e+04 2.97414e+02 -2.22182e+01 Constr. rmsd 3.01045e-06 DD step 4808999 vol min/aver 0.350 load imb.: force 14.3% pme mesh/force 1.134 Step Time 4809000 9618.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71133e+03 2.46352e+04 1.80463e+04 1.78741e+02 3.42017e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63312e+04 -2.43826e+03 -2.58844e+05 6.48562e+02 -1.43311e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53378e+04 -8.79734e+04 9.44358e+04 2.96200e+02 6.12068e+01 Constr. rmsd 2.95327e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4809999 vol min/aver 0.353! load imb.: force 14.9% pme mesh/force 1.093 Step Time 4810000 9620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.79888e+03 2.42727e+04 1.81165e+04 1.84526e+02 3.41966e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63963e+04 -2.21573e+03 -2.59167e+05 6.31846e+02 -1.43562e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58628e+04 -8.76997e+04 9.43194e+04 2.99010e+02 -1.50941e+02 Constr. rmsd 3.03026e-06 DD step 4810999 vol min/aver 0.372 load imb.: force 9.0% pme mesh/force 1.166 Step Time 4811000 9622.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52658e+03 2.47867e+04 1.79581e+04 2.10027e+02 3.43755e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65976e+04 -1.94739e+03 -2.59089e+05 6.59000e+02 -1.42861e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53641e+04 -8.74967e+04 9.43613e+04 2.96341e+02 -2.27528e+02 Constr. rmsd 3.15390e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4811999 vol min/aver 0.358! load imb.: force 10.2% pme mesh/force 1.155 Step Time 4812000 9624.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51893e+03 2.41131e+04 1.81930e+04 2.00252e+02 3.49557e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65025e+04 -2.66002e+03 -2.59296e+05 6.23596e+02 -1.44309e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53884e+04 -8.89204e+04 9.43265e+04 2.96470e+02 -2.41142e+02 Constr. rmsd 3.12266e-06 DD step 4812999 vol min/aver 0.356 load imb.: force 12.1% pme mesh/force 1.126 Step Time 4813000 9626.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42082e+03 2.46462e+04 1.81031e+04 1.83146e+02 3.36987e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61678e+04 -2.05442e+03 -2.59176e+05 6.46657e+02 -1.43692e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47479e+04 -8.89445e+04 9.44338e+04 2.93042e+02 2.12813e+02 Constr. rmsd 3.00229e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 4813999 vol min/aver 0.355! load imb.: force 11.1% pme mesh/force 1.112 Step Time 4814000 9628.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54953e+03 2.41848e+04 1.81383e+04 1.83089e+02 3.51655e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64328e+04 -2.22797e+03 -2.59265e+05 6.65564e+02 -1.43822e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53555e+04 -8.84667e+04 9.43858e+04 2.96295e+02 -2.87906e+02 Constr. rmsd 3.18775e-06 DD step 4814999 vol min/aver 0.336 load imb.: force 10.4% pme mesh/force 1.132 Step Time 4815000 9630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67810e+03 2.43013e+04 1.80404e+04 2.12736e+02 3.41902e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63594e+04 -2.68041e+03 -2.58628e+05 6.57853e+02 -1.43639e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55707e+04 -8.80686e+04 9.44674e+04 2.97446e+02 -4.55071e+02 Constr. rmsd 3.11334e-06 DD step 4815999 vol min/aver 0.342 load imb.: force 12.4% pme mesh/force 1.145 Step Time 4816000 9632.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51134e+03 2.47638e+04 1.81162e+04 1.69912e+02 3.45046e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61905e+04 -2.35134e+03 -2.58645e+05 6.57962e+02 -1.43136e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57987e+04 -8.73374e+04 9.45976e+04 2.98667e+02 -1.47726e+02 Constr. rmsd 3.13564e-06 DD step 4816999 vol min/aver 0.357 load imb.: force 12.1% pme mesh/force 1.162 Step Time 4817000 9634.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48020e+03 2.47023e+04 1.79955e+04 2.26023e+02 3.39800e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62631e+04 -1.95001e+03 -2.58858e+05 6.62410e+02 -1.43080e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53428e+04 -8.77372e+04 9.46762e+04 2.96226e+02 1.06973e+01 Constr. rmsd 2.92419e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4817999 vol min/aver 0.353! load imb.: force 10.4% pme mesh/force 1.144 Step Time 4818000 9636.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49829e+03 2.43576e+04 1.80353e+04 1.85824e+02 3.41047e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62459e+04 -2.28093e+03 -2.58825e+05 6.37869e+02 -1.43735e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52297e+04 -8.85054e+04 9.46844e+04 2.95621e+02 -5.49980e+01 Constr. rmsd 2.98448e-06 DD step 4818999 vol min/aver 0.352 load imb.: force 9.9% pme mesh/force 1.114 Step Time 4819000 9638.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47611e+03 2.43850e+04 1.79395e+04 2.05588e+02 3.46984e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63061e+04 -1.77950e+03 -2.60567e+05 6.54458e+02 -1.44910e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56361e+04 -8.92742e+04 9.47304e+04 2.97796e+02 4.16184e+02 Constr. rmsd 3.06710e-06 DD step 4819999 vol min/aver 0.340 load imb.: force 11.0% pme mesh/force 1.099 Step Time 4820000 9640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41528e+03 2.44230e+04 1.79240e+04 1.72857e+02 3.40778e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64867e+04 -2.93126e+03 -2.58777e+05 5.95263e+02 -1.44283e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52715e+04 -8.90116e+04 9.49099e+04 2.95845e+02 1.40201e+02 Constr. rmsd 3.00708e-06 DD step 4820999 vol min/aver 0.367 load imb.: force 9.3% pme mesh/force 1.123 Step Time 4821000 9642.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39513e+03 2.42394e+04 1.79435e+04 1.61604e+02 3.51364e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64711e+04 -2.88451e+03 -2.58451e+05 6.53179e+02 -1.43958e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49452e+04 -8.90131e+04 9.48152e+04 2.94098e+02 6.56944e+01 Constr. rmsd 2.97250e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4821999 vol min/aver 0.352! load imb.: force 9.5% pme mesh/force 1.136 Step Time 4822000 9644.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51342e+03 2.41781e+04 1.80510e+04 2.16801e+02 3.50347e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64691e+04 -1.54870e+03 -2.59930e+05 6.66466e+02 -1.43880e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55207e+04 -8.83592e+04 9.49295e+04 2.97178e+02 5.69426e+02 Constr. rmsd 3.04543e-06 DD step 4822999 vol min/aver 0.354 load imb.: force 9.4% pme mesh/force 1.150 Step Time 4823000 9646.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36165e+03 2.45394e+04 1.78386e+04 2.02901e+02 3.36502e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62922e+04 -2.02757e+03 -2.59993e+05 6.14491e+02 -1.44806e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47618e+04 -9.00444e+04 9.48547e+04 2.93116e+02 4.28599e+02 Constr. rmsd 2.94596e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 4823999 vol min/aver 0.349! load imb.: force 10.6% pme mesh/force 1.111 Step Time 4824000 9648.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60686e+03 2.40478e+04 1.78826e+04 2.16146e+02 3.45540e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64493e+04 -1.60046e+03 -2.61366e+05 6.00909e+02 -1.45708e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52509e+04 -9.04570e+04 9.49698e+04 2.95734e+02 -2.74369e+02 Constr. rmsd 3.00803e-06 DD step 4824999 vol min/aver 0.364 load imb.: force 8.8% pme mesh/force 1.150 Step Time 4825000 9650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39954e+03 2.46237e+04 1.79521e+04 1.83332e+02 3.43766e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64296e+04 -2.56007e+03 -2.59521e+05 6.45668e+02 -1.44410e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46677e+04 -8.97421e+04 9.50053e+04 2.92613e+02 -3.17987e+01 Constr. rmsd 3.15900e-06 DD step 4825999 vol min/aver 0.362 load imb.: force 10.2% pme mesh/force 1.106 Step Time 4826000 9652.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36186e+03 2.42559e+04 1.78806e+04 2.29038e+02 3.56887e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62428e+04 -2.44101e+03 -2.58633e+05 6.37608e+02 -1.43898e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48813e+04 -8.90163e+04 9.50765e+04 2.93756e+02 8.67982e+01 Constr. rmsd 3.05958e-06 DD step 4826999 vol min/aver 0.372 load imb.: force 9.4% pme mesh/force 1.139 Step Time 4827000 9654.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54206e+03 2.44304e+04 1.79735e+04 2.05774e+02 3.26847e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62102e+04 -2.94894e+03 -2.58327e+05 6.48195e+02 -1.43998e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51402e+04 -8.88575e+04 9.52115e+04 2.95142e+02 -2.26288e+02 Constr. rmsd 3.10956e-06 DD step 4827999 vol min/aver 0.341 load imb.: force 9.2% pme mesh/force 1.124 Step Time 4828000 9656.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54979e+03 2.43556e+04 1.79790e+04 1.71055e+02 3.42007e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63393e+04 -2.13466e+03 -2.59658e+05 6.51341e+02 -1.44327e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45907e+04 -8.97360e+04 9.50638e+04 2.92201e+02 4.02815e+02 Constr. rmsd 3.08419e-06 DD step 4828999 vol min/aver 0.359 load imb.: force 10.3% pme mesh/force 1.127 Step Time 4829000 9658.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50200e+03 2.42875e+04 1.79663e+04 2.21029e+02 3.46747e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63716e+04 -2.56590e+03 -2.59485e+05 6.13472e+02 -1.44622e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51067e+04 -8.95150e+04 9.52134e+04 2.94963e+02 1.44819e+02 Constr. rmsd 2.94326e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 4829999 vol min/aver 0.350! load imb.: force 9.5% pme mesh/force 1.144 Step Time 4830000 9660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36699e+03 2.44219e+04 1.78781e+04 1.89069e+02 3.46799e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65147e+04 -2.24911e+03 -2.59381e+05 6.60299e+02 -1.44132e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50386e+04 -8.90929e+04 9.52172e+04 2.94598e+02 3.00776e+02 Constr. rmsd 3.08339e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 4830999 vol min/aver 0.334! load imb.: force 10.4% pme mesh/force 1.112 Step Time 4831000 9662.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51298e+03 2.41229e+04 1.79537e+04 1.98950e+02 3.36150e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62978e+04 -2.96600e+03 -2.58130e+05 6.13201e+02 -1.44035e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51530e+04 -8.88815e+04 9.51416e+04 2.95211e+02 -4.58913e+02 Constr. rmsd 2.92040e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4831999 vol min/aver 0.326! load imb.: force 10.3% pme mesh/force 1.138 Step Time 4832000 9664.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56389e+03 2.41614e+04 1.81932e+04 1.60388e+02 3.51293e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64032e+04 -2.15073e+03 -2.59212e+05 6.83567e+02 -1.43684e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61043e+04 -8.75799e+04 9.52694e+04 3.00302e+02 -5.27870e+01 Constr. rmsd 3.12074e-06 DD step 4832999 vol min/aver 0.351 load imb.: force 10.9% pme mesh/force 1.099 Step Time 4833000 9666.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37159e+03 2.40269e+04 1.80301e+04 2.05184e+02 3.44460e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61674e+04 -1.96976e+03 -2.59108e+05 6.55106e+02 -1.44177e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60135e+04 -8.81639e+04 9.50958e+04 2.99816e+02 2.53126e+02 Constr. rmsd 3.17941e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4833999 vol min/aver 0.320! load imb.: force 11.2% pme mesh/force 1.107 Step Time 4834000 9668.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32694e+03 2.41501e+04 1.79406e+04 1.59690e+02 3.50315e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63400e+04 -2.69527e+03 -2.58384e+05 6.52698e+02 -1.44007e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58138e+04 -8.81928e+04 9.52776e+04 2.98747e+02 2.29961e+00 Constr. rmsd 3.24850e-06 DD step 4834999 vol min/aver 0.338 load imb.: force 8.2% pme mesh/force 1.109 Step Time 4835000 9670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50246e+03 2.40215e+04 1.79758e+04 2.13265e+02 3.37965e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62194e+04 -1.85920e+03 -2.59526e+05 6.59301e+02 -1.44414e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58237e+04 -8.85904e+04 9.54127e+04 2.98801e+02 1.64500e+02 Constr. rmsd 3.04004e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 4835999 vol min/aver 0.344! load imb.: force 9.2% pme mesh/force 1.136 Step Time 4836000 9672.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47810e+03 2.44449e+04 1.80322e+04 2.01638e+02 3.33816e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63296e+04 -2.69612e+03 -2.59157e+05 6.60825e+02 -1.44368e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56029e+04 -8.87648e+04 9.54512e+04 2.97619e+02 -4.28898e+02 Constr. rmsd 2.97205e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4836999 vol min/aver 0.351! load imb.: force 13.0% pme mesh/force 1.139 Step Time 4837000 9674.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41220e+03 2.42531e+04 1.80358e+04 1.55890e+02 3.45032e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60706e+04 -1.87111e+03 -2.59682e+05 6.58878e+02 -1.44516e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54900e+04 -8.90258e+04 9.54225e+04 2.97014e+02 3.03617e+01 Constr. rmsd 2.97453e-06 DD step 4837999 vol min/aver 0.351 load imb.: force 9.5% pme mesh/force 1.145 Step Time 4838000 9676.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43148e+03 2.42865e+04 1.81064e+04 1.76542e+02 3.39789e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60925e+04 -2.20226e+03 -2.59582e+05 6.17964e+02 -1.44675e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50002e+04 -8.96744e+04 9.55654e+04 2.94393e+02 3.16876e+02 Constr. rmsd 2.95295e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4838999 vol min/aver 0.361! load imb.: force 10.6% pme mesh/force 1.147 Step Time 4839000 9678.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61370e+03 2.42511e+04 1.80187e+04 1.89445e+02 3.48332e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63512e+04 -1.61881e+03 -2.60149e+05 6.19064e+02 -1.44241e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49925e+04 -8.92489e+04 9.55407e+04 2.94352e+02 -2.61299e+01 Constr. rmsd 2.97303e-06 DD step 4839999 vol min/aver 0.344 load imb.: force 10.3% pme mesh/force 1.140 Step Time 4840000 9680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51736e+03 2.46041e+04 1.80959e+04 2.08155e+02 3.51070e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62081e+04 -2.27311e+03 -2.58703e+05 6.80575e+02 -1.43151e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59456e+04 -8.72057e+04 9.55763e+04 2.99453e+02 1.59195e+02 Constr. rmsd 2.99637e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 4840999 vol min/aver 0.351! load imb.: force 10.1% pme mesh/force 1.087 Step Time 4841000 9682.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43896e+03 2.46164e+04 1.80643e+04 1.66122e+02 3.50599e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60580e+04 -2.59123e+03 -2.58418e+05 6.25799e+02 -1.43534e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55647e+04 -8.79691e+04 9.55677e+04 2.97414e+02 4.70666e+02 Constr. rmsd 3.15319e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 4841999 vol min/aver 0.312! load imb.: force 10.3% pme mesh/force 1.118 Step Time 4842000 9684.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54321e+03 2.42794e+04 1.78992e+04 1.57351e+02 3.38349e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62176e+04 -2.03471e+03 -2.59478e+05 6.48434e+02 -1.44384e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57708e+04 -8.86131e+04 9.55906e+04 2.98517e+02 1.11662e+02 Constr. rmsd 3.07925e-06 DD step 4842999 vol min/aver 0.317 load imb.: force 9.0% pme mesh/force 1.136 Step Time 4843000 9686.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51415e+03 2.42331e+04 1.79340e+04 2.06090e+02 3.60910e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61954e+04 -2.60034e+03 -2.58620e+05 6.30882e+02 -1.43898e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50705e+04 -8.88273e+04 9.55852e+04 2.94769e+02 -2.36692e+02 Constr. rmsd 3.18191e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 4843999 vol min/aver 0.315! load imb.: force 10.2% pme mesh/force 1.139 Step Time 4844000 9688.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64893e+03 2.43624e+04 1.79936e+04 1.71358e+02 3.34251e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61929e+04 -2.34156e+03 -2.58541e+05 6.29035e+02 -1.43542e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48222e+04 -8.87199e+04 9.57820e+04 2.93440e+02 3.35237e+02 Constr. rmsd 3.00436e-06 DD step 4844999 vol min/aver 0.331 load imb.: force 9.7% pme mesh/force 1.116 Step Time 4845000 9690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67625e+03 2.44784e+04 1.81062e+04 1.89902e+02 3.44932e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62414e+04 -3.04043e+03 -2.57893e+05 6.16457e+02 -1.43176e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49973e+04 -8.81782e+04 9.59307e+04 2.94377e+02 -4.21033e+02 Constr. rmsd 3.09899e-06 DD step 4845999 vol min/aver 0.308 load imb.: force 10.8% pme mesh/force 1.142 Step Time 4846000 9692.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56799e+03 2.42670e+04 1.79558e+04 1.76562e+02 3.37969e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60791e+04 -2.54521e+03 -2.58707e+05 6.50959e+02 -1.44175e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58471e+04 -8.83282e+04 9.59862e+04 2.98926e+02 2.92428e+01 Constr. rmsd 3.06986e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 4846999 vol min/aver 0.305! load imb.: force 10.4% pme mesh/force 1.144 Step Time 4847000 9694.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39118e+03 2.44485e+04 1.79188e+04 1.88439e+02 3.45018e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63481e+04 -2.64906e+03 -2.58716e+05 6.04837e+02 -1.44015e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54125e+04 -8.86029e+04 9.59785e+04 2.96599e+02 -2.36104e+01 Constr. rmsd 3.06375e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 4847999 vol min/aver 0.326! load imb.: force 13.7% pme mesh/force 1.122 Step Time 4848000 9696.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44478e+03 2.43168e+04 1.77135e+04 1.55960e+02 3.40643e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64880e+04 -2.39838e+03 -2.59113e+05 6.41525e+02 -1.44344e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58146e+04 -8.85296e+04 9.58633e+04 2.98752e+02 3.93624e+02 Constr. rmsd 2.97924e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4848999 vol min/aver 0.352! load imb.: force 11.0% pme mesh/force 1.148 Step Time 4849000 9698.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41961e+03 2.46411e+04 1.81034e+04 1.68683e+02 3.41965e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62081e+04 -2.07992e+03 -2.59344e+05 6.42427e+02 -1.43821e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47905e+04 -8.90309e+04 9.58256e+04 2.93270e+02 -3.05826e+02 Constr. rmsd 2.88017e-06 DD step 4849999 vol min/aver 0.327 load imb.: force 11.5% pme mesh/force 1.132 Step Time 4850000 9700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45972e+03 2.44236e+04 1.80612e+04 1.63533e+02 3.45206e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58732e+04 -2.38297e+03 -2.58079e+05 6.36147e+02 -1.43392e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53971e+04 -8.79953e+04 9.59363e+04 2.96517e+02 4.19750e+02 Constr. rmsd 3.09012e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4850999 vol min/aver 0.347! load imb.: force 14.5% pme mesh/force 1.163 Step Time 4851000 9702.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55722e+03 2.43415e+04 1.80752e+04 2.16697e+02 3.39028e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62048e+04 -2.32708e+03 -2.59153e+05 6.20121e+02 -1.44074e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57301e+04 -8.83442e+04 9.59276e+04 2.98299e+02 -6.01796e+01 Constr. rmsd 2.92795e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4851999 vol min/aver 0.365! load imb.: force 10.1% pme mesh/force 1.177 Step Time 4852000 9704.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69743e+03 2.43168e+04 1.81634e+04 2.18576e+02 3.43529e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59541e+04 -2.69209e+03 -2.58192e+05 6.54196e+02 -1.43445e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55206e+04 -8.79241e+04 9.59972e+04 2.97178e+02 -1.09973e+02 Constr. rmsd 2.92737e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4852999 vol min/aver 0.362! load imb.: force 9.9% pme mesh/force 1.136 Step Time 4853000 9706.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70482e+03 2.43112e+04 1.80609e+04 1.64640e+02 3.42162e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62497e+04 -2.05140e+03 -2.59012e+05 6.75901e+02 -1.43474e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58965e+04 -8.75776e+04 9.60849e+04 2.99190e+02 4.59241e+01 Constr. rmsd 3.13345e-06 DD step 4853999 vol min/aver 0.358 load imb.: force 9.0% pme mesh/force 1.152 Step Time 4854000 9708.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45682e+03 2.40912e+04 1.81083e+04 1.74912e+02 3.57323e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62279e+04 -2.14181e+03 -2.59129e+05 6.58217e+02 -1.43981e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54261e+04 -8.85546e+04 9.61497e+04 2.96672e+02 2.66784e+02 Constr. rmsd 2.99802e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4854999 vol min/aver 0.362! load imb.: force 12.7% pme mesh/force 1.099 Step Time 4855000 9710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48481e+03 2.42555e+04 1.80821e+04 2.26324e+02 3.52735e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63093e+04 -2.18650e+03 -2.59215e+05 6.32199e+02 -1.43884e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59445e+04 -8.79394e+04 9.61760e+04 2.99447e+02 6.64294e+01 Constr. rmsd 3.02195e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4855999 vol min/aver 0.365! load imb.: force 12.7% pme mesh/force 1.118 Step Time 4856000 9712.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37364e+03 2.40613e+04 1.82013e+04 1.78541e+02 3.53141e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61068e+04 -2.06099e+03 -2.60025e+05 6.50480e+02 -1.44982e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57777e+04 -8.92043e+04 9.62805e+04 2.98555e+02 1.53382e+02 Constr. rmsd 2.98953e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4856999 vol min/aver 0.382! load imb.: force 11.2% pme mesh/force 1.092 Step Time 4857000 9714.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61772e+03 2.44378e+04 1.81064e+04 1.94979e+02 3.44725e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61068e+04 -2.80686e+03 -2.58036e+05 6.41976e+02 -1.43289e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51472e+04 -8.81423e+04 9.62613e+04 2.95179e+02 -3.81825e+02 Constr. rmsd 3.09026e-06 DD step 4857999 vol min/aver 0.368 load imb.: force 8.8% pme mesh/force 1.095 Step Time 4858000 9716.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38668e+03 2.46163e+04 1.82100e+04 1.70587e+02 3.54067e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58500e+04 -2.64352e+03 -2.58087e+05 6.95097e+02 -1.43261e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48970e+04 -8.83642e+04 9.61609e+04 2.93840e+02 3.16226e+02 Constr. rmsd 2.91231e-06 DD step 4858999 vol min/aver 0.366 load imb.: force 8.4% pme mesh/force 1.131 Step Time 4859000 9718.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45247e+03 2.43143e+04 1.80035e+04 1.91552e+02 3.43023e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59178e+04 -3.03599e+03 -2.57691e+05 6.39168e+02 -1.43778e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50290e+04 -8.87491e+04 9.62390e+04 2.94547e+02 8.12525e+01 Constr. rmsd 3.03240e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4859999 vol min/aver 0.360! load imb.: force 8.7% pme mesh/force 1.138 Step Time 4860000 9720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52305e+03 2.41623e+04 1.79671e+04 1.92709e+02 3.61798e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63084e+04 -2.09457e+03 -2.58917e+05 6.33722e+02 -1.43606e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57582e+04 -8.78483e+04 9.61580e+04 2.98450e+02 2.33726e+02 Constr. rmsd 2.99910e-06 DD step 4860999 vol min/aver 0.349 load imb.: force 11.3% pme mesh/force 1.137 Step Time 4861000 9722.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59983e+03 2.47130e+04 1.80429e+04 1.92706e+02 3.45279e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62848e+04 -1.82263e+03 -2.58915e+05 6.42792e+02 -1.42809e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63090e+04 -8.65002e+04 9.63568e+04 3.01398e+02 1.30387e+02 Constr. rmsd 3.14974e-06 DD step 4861999 vol min/aver 0.365 load imb.: force 10.1% pme mesh/force 1.111 Step Time 4862000 9724.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48436e+03 2.49376e+04 1.78814e+04 1.63383e+02 3.47145e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61421e+04 -2.47894e+03 -2.58007e+05 6.73884e+02 -1.42732e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51288e+04 -8.76030e+04 9.63176e+04 2.95081e+02 -2.36233e+02 Constr. rmsd 3.07627e-06 DD step 4862999 vol min/aver 0.364 load imb.: force 9.9% pme mesh/force 1.119 Step Time 4863000 9726.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35054e+03 2.44218e+04 1.80480e+04 2.27048e+02 3.53403e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63175e+04 -1.67086e+03 -2.59054e+05 6.00648e+02 -1.43225e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53404e+04 -8.78847e+04 9.64401e+04 2.96214e+02 -1.10995e+02 Constr. rmsd 2.98093e-06 DD step 4863999 vol min/aver 0.354 load imb.: force 11.2% pme mesh/force 1.150 Step Time 4864000 9728.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45241e+03 2.44735e+04 1.80461e+04 1.63588e+02 3.35250e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61943e+04 -1.79653e+03 -2.58875e+05 6.19180e+02 -1.43370e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59649e+04 -8.74047e+04 9.64536e+04 2.99556e+02 1.24644e+02 Constr. rmsd 3.10282e-06 DD step 4864999 vol min/aver 0.354 load imb.: force 8.3% pme mesh/force 1.126 Step Time 4865000 9730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50844e+03 2.44393e+04 1.80492e+04 1.61613e+02 3.46186e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61174e+04 -1.94304e+03 -2.58899e+05 6.62792e+02 -1.43441e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52295e+04 -8.82116e+04 9.65027e+04 2.95620e+02 9.38596e+01 Constr. rmsd 2.92041e-06 DD step 4865999 vol min/aver 0.352 load imb.: force 11.8% pme mesh/force 1.096 Step Time 4866000 9732.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30212e+03 2.41680e+04 1.77794e+04 1.57840e+02 3.41566e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62151e+04 -2.08882e+03 -2.59328e+05 6.63601e+02 -1.44715e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51473e+04 -8.95679e+04 9.65296e+04 2.95180e+02 3.42610e+02 Constr. rmsd 3.02865e-06 DD step 4866999 vol min/aver 0.325 load imb.: force 10.2% pme mesh/force 1.100 Step Time 4867000 9734.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36497e+03 2.44149e+04 1.79278e+04 2.00807e+02 3.42767e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59577e+04 -2.53409e+03 -2.58539e+05 6.64720e+02 -1.44114e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55499e+04 -8.85640e+04 9.65396e+04 2.97335e+02 -1.82902e+02 Constr. rmsd 3.12452e-06 DD step 4867999 vol min/aver 0.334 load imb.: force 8.7% pme mesh/force 1.134 Step Time 4868000 9736.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46299e+03 2.41983e+04 1.80149e+04 1.72820e+02 3.43726e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62891e+04 -2.21164e+03 -2.59684e+05 6.39035e+02 -1.44681e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47643e+04 -8.99164e+04 9.67224e+04 2.93130e+02 -9.73725e+01 Constr. rmsd 2.90258e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 4868999 vol min/aver 0.326! load imb.: force 11.0% pme mesh/force 1.096 Step Time 4869000 9738.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32158e+03 2.41674e+04 1.80462e+04 1.78699e+02 3.37326e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63790e+04 -2.68704e+03 -2.59345e+05 6.27210e+02 -1.44939e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45885e+04 -9.03504e+04 9.68070e+04 2.92189e+02 -1.83232e+02 Constr. rmsd 2.96584e-06 DD step 4869999 vol min/aver 0.309 load imb.: force 8.1% pme mesh/force 1.125 Step Time 4870000 9740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39540e+03 2.44998e+04 1.79581e+04 2.31747e+02 3.45871e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62158e+04 -1.38377e+03 -2.60226e+05 6.02735e+02 -1.44248e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55501e+04 -8.86976e+04 9.68631e+04 2.97336e+02 5.55870e+02 Constr. rmsd 3.01620e-06 DD step 4870999 vol min/aver 0.302 load imb.: force 8.6% pme mesh/force 1.127 Step Time 4871000 9742.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49918e+03 2.39636e+04 1.79504e+04 1.46074e+02 3.32410e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60112e+04 -2.49805e+03 -2.59403e+05 6.04612e+02 -1.45401e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51250e+04 -9.02764e+04 9.68992e+04 2.95061e+02 -1.15924e+02 Constr. rmsd 3.03558e-06 DD step 4871999 vol min/aver 0.297 load imb.: force 10.5% pme mesh/force 1.121 Step Time 4872000 9744.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48419e+03 2.40458e+04 1.80059e+04 1.81084e+02 3.31497e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61185e+04 -2.81157e+03 -2.59052e+05 6.53686e+02 -1.45059e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51128e+04 -8.99466e+04 9.69082e+04 2.94996e+02 -5.86062e+02 Constr. rmsd 3.04196e-06 DD step 4872999 vol min/aver 0.293 load imb.: force 11.5% pme mesh/force 1.116 Step Time 4873000 9746.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41814e+03 2.42707e+04 1.79914e+04 1.83207e+02 3.33079e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63388e+04 -2.16729e+03 -2.59237e+05 6.01816e+02 -1.44269e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49014e+04 -8.93678e+04 9.70196e+04 2.93864e+02 7.19273e+01 Constr. rmsd 3.10880e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 4873999 vol min/aver 0.279! load imb.: force 11.1% pme mesh/force 1.110 Step Time 4874000 9748.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54385e+03 2.42558e+04 1.79757e+04 1.66628e+02 3.45862e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62871e+04 -2.37537e+03 -2.59392e+05 5.95689e+02 -1.44484e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51361e+04 -8.93479e+04 9.70872e+04 2.95120e+02 -5.87078e+01 Constr. rmsd 3.15937e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 4874999 vol min/aver 0.312! load imb.: force 10.2% pme mesh/force 1.070 Step Time 4875000 9750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55209e+03 2.38848e+04 1.78293e+04 1.82231e+02 3.30275e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62181e+04 -2.37450e+03 -2.59713e+05 6.38676e+02 -1.45479e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45600e+04 -9.09192e+04 9.71281e+04 2.92036e+02 -4.72746e+02 Constr. rmsd 2.83419e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 4875999 vol min/aver 0.327! load imb.: force 9.8% pme mesh/force 1.088 Step Time 4876000 9752.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50188e+03 2.43204e+04 1.79956e+04 2.00554e+02 3.47520e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63215e+04 -3.03023e+03 -2.58201e+05 6.12859e+02 -1.43803e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46043e+04 -8.91988e+04 9.73968e+04 2.92274e+02 3.93343e+02 Constr. rmsd 3.06629e-06 DD step 4876999 vol min/aver 0.319 load imb.: force 13.3% pme mesh/force 1.097 Step Time 4877000 9754.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46615e+03 2.44018e+04 1.79932e+04 1.87267e+02 3.50813e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61400e+04 -2.15465e+03 -2.59784e+05 6.05656e+02 -1.44636e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54590e+04 -8.91770e+04 9.73436e+04 2.96849e+02 8.54757e+02 Constr. rmsd 2.97523e-06 DD step 4877999 vol min/aver 0.346 load imb.: force 11.9% pme mesh/force 1.080 Step Time 4878000 9756.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45492e+03 2.43218e+04 1.80287e+04 1.97506e+02 3.38093e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61751e+04 -2.14686e+03 -2.59530e+05 5.98313e+02 -1.44519e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55392e+04 -8.89800e+04 9.72731e+04 2.97278e+02 3.88218e+02 Constr. rmsd 3.12726e-06 DD step 4878999 vol min/aver 0.318 load imb.: force 9.6% pme mesh/force 1.103 Step Time 4879000 9758.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60082e+03 2.46278e+04 1.80758e+04 2.16997e+02 3.40283e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60142e+04 -2.55610e+03 -2.58666e+05 6.00151e+02 -1.43683e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54916e+04 -8.81915e+04 9.72168e+04 2.97023e+02 -1.87375e+02 Constr. rmsd 3.02938e-06 DD step 4879999 vol min/aver 0.331 load imb.: force 13.0% pme mesh/force 1.096 Step Time 4880000 9760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60085e+03 2.47508e+04 1.80994e+04 2.16942e+02 3.40123e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60487e+04 -1.96039e+03 -2.59412e+05 6.04098e+02 -1.43650e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53215e+04 -8.83285e+04 9.72614e+04 2.96112e+02 -1.55495e+02 Constr. rmsd 3.09318e-06 DD step 4880999 vol min/aver 0.329 load imb.: force 14.6% pme mesh/force 1.111 Step Time 4881000 9762.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31261e+03 2.43713e+04 1.80399e+04 1.62563e+02 3.40484e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59852e+04 -1.85265e+03 -2.60372e+05 5.99878e+02 -1.45349e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54785e+04 -8.98703e+04 9.73547e+04 2.96953e+02 1.87109e+02 Constr. rmsd 2.97680e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4881999 vol min/aver 0.342! load imb.: force 8.5% pme mesh/force 1.097 Step Time 4882000 9764.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51399e+03 2.40550e+04 1.81324e+04 1.77340e+02 3.41565e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59302e+04 -2.25996e+03 -2.59923e+05 5.76272e+02 -1.45382e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45625e+04 -9.08194e+04 9.74556e+04 2.92050e+02 -3.28217e+02 Constr. rmsd 2.93499e-06 DD step 4882999 vol min/aver 0.352 load imb.: force 10.6% pme mesh/force 1.145 Step Time 4883000 9766.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65516e+03 2.40417e+04 1.80312e+04 1.84706e+02 3.44352e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60995e+04 -2.31777e+03 -2.59962e+05 6.14381e+02 -1.45209e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47969e+04 -9.04124e+04 9.75786e+04 2.93305e+02 1.21761e+02 Constr. rmsd 3.06209e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 4883999 vol min/aver 0.345! load imb.: force 11.3% pme mesh/force 1.118 Step Time 4884000 9768.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45567e+03 2.38207e+04 1.81169e+04 1.79948e+02 3.46207e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61025e+04 -2.52873e+03 -2.60022e+05 6.34977e+02 -1.45778e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54628e+04 -9.03148e+04 9.75755e+04 2.96869e+02 -1.22826e+02 Constr. rmsd 3.07391e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 4884999 vol min/aver 0.352! load imb.: force 11.8% pme mesh/force 1.109 Step Time 4885000 9770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52717e+03 2.43162e+04 1.79535e+04 1.77712e+02 3.32674e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60876e+04 -2.23878e+03 -2.59762e+05 6.13908e+02 -1.44998e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47917e+04 -9.02062e+04 9.76050e+04 2.93276e+02 -4.69917e+02 Constr. rmsd 2.81012e-06 DD step 4885999 vol min/aver 0.356 load imb.: force 8.9% pme mesh/force 1.117 Step Time 4886000 9772.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51886e+03 2.41629e+04 1.79962e+04 2.02680e+02 3.40867e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60790e+04 -1.89866e+03 -2.60424e+05 6.49181e+02 -1.45305e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44000e+04 -9.09050e+04 9.77865e+04 2.91180e+02 -6.27149e+01 Constr. rmsd 3.01612e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 4886999 vol min/aver 0.347! load imb.: force 9.8% pme mesh/force 1.160 Step Time 4887000 9774.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40197e+03 2.41338e+04 1.78870e+04 2.11664e+02 3.52790e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61700e+04 -2.45449e+03 -2.59943e+05 6.18111e+02 -1.45447e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48635e+04 -9.05834e+04 9.76279e+04 2.93661e+02 -1.43796e+02 Constr. rmsd 2.89968e-06 DD step 4887999 vol min/aver 0.330 load imb.: force 13.1% pme mesh/force 1.111 Step Time 4888000 9776.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71644e+03 2.45958e+04 1.79827e+04 1.80040e+02 3.45903e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63174e+04 -1.97909e+03 -2.60513e+05 5.85357e+02 -1.44655e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48735e+04 -8.97817e+04 9.76370e+04 2.93714e+02 1.55528e-01 Constr. rmsd 2.95905e-06 DD step 4888999 vol min/aver 0.330 load imb.: force 13.2% pme mesh/force 1.100 Step Time 4889000 9778.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66737e+03 2.40857e+04 1.80196e+04 1.62923e+02 3.41067e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59796e+04 -1.91986e+03 -2.59563e+05 6.10717e+02 -1.44546e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55333e+04 -8.90132e+04 9.76136e+04 2.97246e+02 1.29863e+02 Constr. rmsd 3.00174e-06 DD step 4889999 vol min/aver 0.321 load imb.: force 8.3% pme mesh/force 1.116 Step Time 4890000 9780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55135e+03 2.46144e+04 1.79780e+04 1.82550e+02 3.43431e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63485e+04 -3.09374e+03 -2.58952e+05 6.00053e+02 -1.44336e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53399e+04 -8.89961e+04 9.75939e+04 2.96211e+02 -4.27296e+02 Constr. rmsd 3.04326e-06 DD step 4890999 vol min/aver 0.321 load imb.: force 10.1% pme mesh/force 1.093 Step Time 4891000 9782.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44641e+03 2.45100e+04 1.80588e+04 1.60767e+02 3.49422e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59975e+04 -2.25089e+03 -2.59524e+05 6.31347e+02 -1.44476e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60166e+04 -8.84590e+04 9.76358e+04 2.99833e+02 -4.65304e+01 Constr. rmsd 3.11384e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4891999 vol min/aver 0.321! load imb.: force 10.0% pme mesh/force 1.111 Step Time 4892000 9784.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54478e+03 2.39226e+04 1.80150e+04 2.33365e+02 3.33445e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62545e+04 -2.35451e+03 -2.59022e+05 5.91958e+02 -1.44479e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52935e+04 -8.91860e+04 9.75680e+04 2.95962e+02 -2.22210e+02 Constr. rmsd 2.98410e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4892999 vol min/aver 0.340! load imb.: force 9.2% pme mesh/force 1.090 Step Time 4893000 9786.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45166e+03 2.42321e+04 1.79623e+04 1.60018e+02 3.49163e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62264e+04 -2.78761e+03 -2.58891e+05 6.49011e+02 -1.44506e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52115e+04 -8.92940e+04 9.76561e+04 2.95524e+02 -2.69992e+02 Constr. rmsd 2.98873e-06 DD step 4893999 vol min/aver 0.333 load imb.: force 8.4% pme mesh/force 1.101 Step Time 4894000 9788.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66308e+03 2.43022e+04 1.79019e+04 2.24552e+02 3.34429e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60531e+04 -3.10882e+03 -2.58558e+05 6.05844e+02 -1.44572e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51425e+04 -8.94292e+04 9.78028e+04 2.95155e+02 -5.65245e+02 Constr. rmsd 3.11692e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4894999 vol min/aver 0.329! load imb.: force 9.8% pme mesh/force 1.123 Step Time 4895000 9790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46700e+03 2.43430e+04 1.79430e+04 1.85425e+02 3.50966e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62430e+04 -2.17611e+03 -2.59034e+05 6.30329e+02 -1.43889e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61596e+04 -8.77295e+04 9.77433e+04 3.00599e+02 4.43966e+02 Constr. rmsd 3.22139e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4895999 vol min/aver 0.336! load imb.: force 10.4% pme mesh/force 1.086 Step Time 4896000 9792.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35299e+03 2.43799e+04 1.80530e+04 1.94873e+02 3.51367e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62261e+04 -2.48425e+03 -2.58786e+05 6.23132e+02 -1.43927e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51517e+04 -8.87751e+04 9.78657e+04 2.95203e+02 4.50671e+01 Constr. rmsd 2.99471e-06 DD step 4896999 vol min/aver 0.346 load imb.: force 7.8% pme mesh/force 1.129 Step Time 4897000 9794.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51144e+03 2.47619e+04 1.79670e+04 1.80925e+02 3.40631e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61665e+04 -2.07829e+03 -2.59067e+05 6.32086e+02 -1.43519e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50785e+04 -8.84405e+04 9.78323e+04 2.94812e+02 3.61859e+01 Constr. rmsd 2.91857e-06 DD step 4897999 vol min/aver 0.335 load imb.: force 9.1% pme mesh/force 1.134 Step Time 4898000 9796.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41996e+03 2.49273e+04 1.81020e+04 1.91351e+02 3.40781e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60613e+04 -2.22303e+03 -2.59178e+05 6.15985e+02 -1.43675e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53156e+04 -8.83594e+04 9.78940e+04 2.96081e+02 -6.20287e+02 Constr. rmsd 2.92875e-06 DD step 4898999 vol min/aver 0.326 load imb.: force 11.1% pme mesh/force 1.125 Step Time 4899000 9798.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44718e+03 2.45920e+04 1.80993e+04 2.10505e+02 3.49746e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61303e+04 -2.32442e+03 -2.59158e+05 6.27988e+02 -1.43878e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50937e+04 -8.87838e+04 9.79116e+04 2.94893e+02 -1.37362e+02 Constr. rmsd 2.92513e-06 DD step 4899999 vol min/aver 0.334 load imb.: force 21.0% pme mesh/force 1.008 Step Time 4900000 9800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66883e+03 2.42355e+04 1.79125e+04 1.81371e+02 3.39371e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61025e+04 -2.11059e+03 -2.60034e+05 6.38394e+02 -1.45012e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53128e+04 -8.96987e+04 9.80503e+04 2.96066e+02 2.38654e+02 Constr. rmsd 3.07052e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 4900999 vol min/aver 0.311! load imb.: force 12.1% pme mesh/force 1.116 Step Time 4901000 9802.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53952e+03 2.41618e+04 1.79373e+04 1.98241e+02 3.42481e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60597e+04 -2.59891e+03 -2.59370e+05 6.15621e+02 -1.45032e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51458e+04 -8.98864e+04 9.80617e+04 2.95172e+02 9.56422e+00 Constr. rmsd 2.95529e-06 DD step 4901999 vol min/aver 0.327 load imb.: force 9.6% pme mesh/force 1.097 Step Time 4902000 9804.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52032e+03 2.46350e+04 1.80443e+04 1.79285e+02 3.43569e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58472e+04 -2.06470e+03 -2.59846e+05 6.23832e+02 -1.44625e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57033e+04 -8.89221e+04 9.80964e+04 2.98156e+02 -3.11162e+01 Constr. rmsd 2.97154e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4902999 vol min/aver 0.344! load imb.: force 12.7% pme mesh/force 1.115 Step Time 4903000 9806.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41644e+03 2.46271e+04 1.78797e+04 1.75079e+02 3.37565e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59736e+04 -2.48447e+03 -2.59090e+05 6.11554e+02 -1.44516e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56022e+04 -8.89136e+04 9.81477e+04 2.97615e+02 -1.05125e+02 Constr. rmsd 3.04481e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4903999 vol min/aver 0.335! load imb.: force 9.7% pme mesh/force 1.111 Step Time 4904000 9808.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39685e+03 2.41322e+04 1.79448e+04 1.92965e+02 3.44292e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58206e+04 -2.34478e+03 -2.59658e+05 5.84241e+02 -1.45488e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47573e+04 -9.07305e+04 9.81845e+04 2.93092e+02 -4.18760e+02 Constr. rmsd 2.93017e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4904999 vol min/aver 0.346! load imb.: force 19.8% pme mesh/force 1.001 Step Time 4905000 9810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30589e+03 2.41835e+04 1.79557e+04 2.01642e+02 3.42375e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61133e+04 -2.46335e+03 -2.58742e+05 6.46764e+02 -1.44375e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44602e+04 -8.99149e+04 9.81383e+04 2.91502e+02 -1.45198e+02 Constr. rmsd 2.98248e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 4905999 vol min/aver 0.344! load imb.: force 12.3% pme mesh/force 1.126 Step Time 4906000 9812.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21065e+03 2.44418e+04 1.78164e+04 1.98720e+02 3.48504e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61378e+04 -3.06719e+03 -2.58482e+05 6.58185e+02 -1.44601e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45226e+04 -9.00783e+04 9.82300e+04 2.91836e+02 -1.25905e+02 Constr. rmsd 2.93855e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4906999 vol min/aver 0.331! load imb.: force 10.5% pme mesh/force 1.112 Step Time 4907000 9814.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46743e+03 2.44580e+04 1.80077e+04 2.26108e+02 3.51507e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57857e+04 -2.64090e+03 -2.58580e+05 5.87980e+02 -1.44173e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55324e+04 -8.86402e+04 9.83698e+04 2.97241e+02 5.03393e+02 Constr. rmsd 2.88247e-06 DD step 4907999 vol min/aver 0.344 load imb.: force 9.0% pme mesh/force 1.104 Step Time 4908000 9816.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62069e+03 2.46570e+04 1.80961e+04 2.17106e+02 3.43691e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58992e+04 -2.02741e+03 -2.58996e+05 6.26131e+02 -1.43470e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58540e+04 -8.76159e+04 9.83322e+04 2.98963e+02 -1.96373e+02 Constr. rmsd 3.00215e-06 DD step 4908999 vol min/aver 0.335 load imb.: force 14.2% pme mesh/force 1.097 Step Time 4909000 9818.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46217e+03 2.43261e+04 1.79515e+04 2.16690e+02 3.39051e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60256e+04 -2.06523e+03 -2.59242e+05 6.23778e+02 -1.44311e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53512e+04 -8.89600e+04 9.82981e+04 2.96271e+02 9.81434e+01 Constr. rmsd 2.96348e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 4909999 vol min/aver 0.306! load imb.: force 10.6% pme mesh/force 1.104 Step Time 4910000 9820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52425e+03 2.43545e+04 1.81802e+04 2.01507e+02 3.39254e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58073e+04 -1.98900e+03 -2.59437e+05 6.44857e+02 -1.44321e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56150e+04 -8.87058e+04 9.82210e+04 2.97684e+02 -7.75390e+01 Constr. rmsd 2.92966e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 4910999 vol min/aver 0.313! load imb.: force 10.0% pme mesh/force 1.109 Step Time 4911000 9822.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62249e+03 2.45108e+04 1.80122e+04 2.03754e+02 3.43399e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60207e+04 -2.37350e+03 -2.59435e+05 6.22264e+02 -1.44382e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54750e+04 -8.89069e+04 9.82336e+04 2.96934e+02 -1.65814e+02 Constr. rmsd 2.91042e-06 DD step 4911999 vol min/aver 0.341 load imb.: force 8.9% pme mesh/force 1.096 Step Time 4912000 9824.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39515e+03 2.44204e+04 1.81857e+04 1.94118e+02 3.41776e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59743e+04 -2.97649e+03 -2.58079e+05 6.42620e+02 -1.43826e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57276e+04 -8.80981e+04 9.83754e+04 2.98286e+02 -8.88707e+01 Constr. rmsd 3.02582e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 4912999 vol min/aver 0.323! load imb.: force 11.2% pme mesh/force 1.109 Step Time 4913000 9826.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33115e+03 2.43718e+04 1.80287e+04 2.07379e+02 3.45782e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60126e+04 -2.02128e+03 -2.59350e+05 6.22015e+02 -1.44340e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53024e+04 -8.90372e+04 9.82836e+04 2.96010e+02 4.07079e+02 Constr. rmsd 3.06329e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 4913999 vol min/aver 0.299! load imb.: force 10.6% pme mesh/force 1.108 Step Time 4914000 9828.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57360e+03 2.41153e+04 1.80822e+04 2.04274e+02 3.32679e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58291e+04 -2.46306e+03 -2.59500e+05 6.27511e+02 -1.45204e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52295e+04 -8.99743e+04 9.84022e+04 2.95620e+02 -6.20087e+02 Constr. rmsd 2.99643e-06 DD step 4914999 vol min/aver 0.295 load imb.: force 10.1% pme mesh/force 1.094 Step Time 4915000 9830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46589e+03 2.37073e+04 1.80683e+04 2.04990e+02 3.46798e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62197e+04 -2.51812e+03 -2.59888e+05 6.17758e+02 -1.45654e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51321e+04 -9.05218e+04 9.84845e+04 2.95099e+02 -1.81244e+02 Constr. rmsd 2.98228e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4915999 vol min/aver 0.301! load imb.: force 11.9% pme mesh/force 1.062 Step Time 4916000 9832.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56671e+03 2.43910e+04 1.79617e+04 1.94004e+02 3.46692e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59617e+04 -2.99387e+03 -2.58407e+05 6.10985e+02 -1.44248e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54452e+04 -8.88024e+04 9.85375e+04 2.96774e+02 -5.80326e+02 Constr. rmsd 3.01039e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 4916999 vol min/aver 0.327! load imb.: force 9.5% pme mesh/force 1.074 Step Time 4917000 9834.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35041e+03 2.41805e+04 1.78741e+04 1.76339e+02 3.52174e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62142e+04 -2.62860e+03 -2.59142e+05 6.15089e+02 -1.44838e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51546e+04 -8.96832e+04 9.86317e+04 2.95219e+02 1.30825e+02 Constr. rmsd 3.04019e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 4917999 vol min/aver 0.342! load imb.: force 11.7% pme mesh/force 1.104 Step Time 4918000 9836.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49862e+03 2.40130e+04 1.80711e+04 2.19249e+02 3.49796e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58933e+04 -1.59222e+03 -2.60469e+05 5.66095e+02 -1.45302e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48795e+04 -9.04221e+04 9.87005e+04 2.93747e+02 3.40082e+02 Constr. rmsd 2.84966e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 4918999 vol min/aver 0.333! load imb.: force 9.9% pme mesh/force 1.125 Step Time 4919000 9838.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42645e+03 2.41714e+04 1.80365e+04 1.89285e+02 3.38422e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57841e+04 -2.60001e+03 -2.59128e+05 6.00288e+02 -1.45136e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49943e+04 -9.01414e+04 9.87185e+04 2.94361e+02 1.99562e+02 Constr. rmsd 3.00231e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 4919999 vol min/aver 0.352! load imb.: force 10.1% pme mesh/force 1.092 Step Time 4920000 9840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57930e+03 2.39070e+04 1.79843e+04 1.75039e+02 3.47201e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60915e+04 -2.68199e+03 -2.59329e+05 6.26617e+02 -1.45175e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51873e+04 -8.99876e+04 9.87696e+04 2.95394e+02 1.27637e+02 Constr. rmsd 2.91303e-06 DD step 4920999 vol min/aver 0.340 load imb.: force 8.7% pme mesh/force 1.124 Step Time 4921000 9842.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49277e+03 2.43290e+04 1.79824e+04 1.62342e+02 3.46371e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60257e+04 -2.54574e+03 -2.59103e+05 6.26767e+02 -1.44566e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45926e+04 -8.99734e+04 9.86846e+04 2.92211e+02 -3.22136e+02 Constr. rmsd 3.12819e-06 DD step 4921999 vol min/aver 0.350 load imb.: force 8.6% pme mesh/force 1.109 Step Time 4922000 9844.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38181e+03 2.40756e+04 1.78898e+04 1.84800e+02 3.35036e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58188e+04 -1.42086e+03 -2.59686e+05 6.52479e+02 -1.44753e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53328e+04 -8.94205e+04 9.86304e+04 2.96173e+02 -4.57808e+02 Constr. rmsd 3.02549e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 4922999 vol min/aver 0.339! load imb.: force 10.0% pme mesh/force 1.133 Step Time 4923000 9846.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37708e+03 2.45454e+04 1.80338e+04 1.75671e+02 3.51969e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59299e+04 -1.91490e+03 -2.58709e+05 6.23355e+02 -1.43419e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55979e+04 -8.78216e+04 9.86817e+04 2.97592e+02 -4.40651e-01 Constr. rmsd 3.05479e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4923999 vol min/aver 0.313! load imb.: force 12.5% pme mesh/force 1.058 Step Time 4924000 9848.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42558e+03 2.46138e+04 1.81805e+04 2.00495e+02 3.38277e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56463e+04 -2.53799e+03 -2.58231e+05 6.24227e+02 -1.43695e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58896e+04 -8.78052e+04 9.87228e+04 2.99154e+02 -3.37970e+02 Constr. rmsd 3.00555e-06 DD step 4924999 vol min/aver 0.338 load imb.: force 10.4% pme mesh/force 1.098 Step Time 4925000 9850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46613e+03 2.45784e+04 1.80231e+04 2.14937e+02 3.45930e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60250e+04 -2.12912e+03 -2.58700e+05 6.12232e+02 -1.43450e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44723e+04 -8.89776e+04 9.87213e+04 2.91567e+02 8.27251e+01 Constr. rmsd 3.00435e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4925999 vol min/aver 0.362! load imb.: force 10.9% pme mesh/force 1.048 Step Time 4926000 9852.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33857e+03 2.42006e+04 1.77724e+04 1.83915e+02 3.28946e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57255e+04 -2.41059e+03 -2.58925e+05 5.83634e+02 -1.45241e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44287e+04 -9.08127e+04 9.88298e+04 2.91334e+02 -3.86026e+02 Constr. rmsd 2.98503e-06 DD step 4926999 vol min/aver 0.350 load imb.: force 9.3% pme mesh/force 1.092 Step Time 4927000 9854.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60583e+03 2.42617e+04 1.78337e+04 1.71607e+02 3.39837e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59845e+04 -2.07677e+03 -2.59006e+05 6.22539e+02 -1.44205e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51842e+04 -8.90207e+04 9.90202e+04 2.95378e+02 2.09399e+02 Constr. rmsd 3.03359e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4927999 vol min/aver 0.337! load imb.: force 10.0% pme mesh/force 1.074 Step Time 4928000 9856.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44668e+03 2.46521e+04 1.79988e+04 1.98434e+02 3.48505e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59481e+04 -1.87956e+03 -2.60195e+05 6.35646e+02 -1.44709e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53170e+04 -8.93924e+04 9.90180e+04 2.96088e+02 4.04200e+02 Constr. rmsd 3.12046e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4928999 vol min/aver 0.348! load imb.: force 8.0% pme mesh/force 1.148 Step Time 4929000 9858.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37636e+03 2.44115e+04 1.80835e+04 1.93464e+02 3.48358e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58993e+04 -1.60329e+03 -2.59671e+05 6.28894e+02 -1.44197e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56119e+04 -8.85853e+04 9.89777e+04 2.97667e+02 2.72752e+02 Constr. rmsd 2.93287e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4929999 vol min/aver 0.355! load imb.: force 12.2% pme mesh/force 1.102 Step Time 4930000 9860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48405e+03 2.45631e+04 1.79646e+04 1.91536e+02 3.44734e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59280e+04 -2.68695e+03 -2.57913e+05 6.37260e+02 -1.43385e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50367e+04 -8.83478e+04 9.91588e+04 2.94588e+02 4.06878e+02 Constr. rmsd 2.94540e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4930999 vol min/aver 0.338! load imb.: force 14.0% pme mesh/force 1.043 Step Time 4931000 9862.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58256e+03 2.49745e+04 1.77009e+04 1.64188e+02 3.44974e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60120e+04 -2.79126e+03 -2.57744e+05 6.24363e+02 -1.43027e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49877e+04 -8.80396e+04 9.90994e+04 2.94326e+02 4.92371e+01 Constr. rmsd 2.94780e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4931999 vol min/aver 0.325! load imb.: force 9.5% pme mesh/force 1.115 Step Time 4932000 9864.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48567e+03 2.44614e+04 1.78137e+04 1.52151e+02 3.43552e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60735e+04 -2.01650e+03 -2.58662e+05 6.66518e+02 -1.43590e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50360e+04 -8.85540e+04 9.90757e+04 2.94584e+02 -7.31900e+01 Constr. rmsd 3.02846e-06 DD step 4932999 vol min/aver 0.346 load imb.: force 10.3% pme mesh/force 1.083 Step Time 4933000 9866.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46496e+03 2.46522e+04 1.78751e+04 1.82753e+02 3.39381e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60661e+04 -2.22535e+03 -2.58600e+05 6.17951e+02 -1.43573e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57334e+04 -8.78393e+04 9.92169e+04 2.98317e+02 3.49520e+02 Constr. rmsd 2.94388e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 4933999 vol min/aver 0.343! load imb.: force 7.5% pme mesh/force 1.139 Step Time 4934000 9868.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46944e+03 2.45612e+04 1.79195e+04 1.88620e+02 3.49163e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59766e+04 -2.37585e+03 -2.58361e+05 6.36556e+02 -1.43493e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47063e+04 -8.87867e+04 9.92659e+04 2.92819e+02 2.29288e+02 Constr. rmsd 2.93616e-06 DD step 4934999 vol min/aver 0.329 load imb.: force 10.2% pme mesh/force 1.139 Step Time 4935000 9870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69171e+03 2.45541e+04 1.81840e+04 2.09457e+02 3.46291e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61039e+04 -2.40052e+03 -2.59014e+05 5.91661e+02 -1.43617e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57275e+04 -8.78898e+04 9.92650e+04 2.98285e+02 -9.33242e+01 Constr. rmsd 2.95077e-06 DD step 4935999 vol min/aver 0.322 load imb.: force 10.0% pme mesh/force 1.105 Step Time 4936000 9872.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49805e+03 2.46030e+04 1.80135e+04 1.92994e+02 3.58600e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62133e+04 -2.59608e+03 -2.57966e+05 6.32479e+02 -1.42823e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53496e+04 -8.74732e+04 9.93305e+04 2.96263e+02 7.33237e+01 Constr. rmsd 3.08250e-06 DD step 4936999 vol min/aver 0.313 load imb.: force 9.6% pme mesh/force 1.133 Step Time 4937000 9874.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47543e+03 2.46705e+04 1.81743e+04 1.93488e+02 3.45722e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59399e+04 -2.98583e+03 -2.58444e+05 6.18583e+02 -1.43900e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49004e+04 -8.89996e+04 9.95049e+04 2.93859e+02 -6.83520e+01 Constr. rmsd 3.14945e-06 DD step 4937999 vol min/aver 0.299 load imb.: force 13.0% pme mesh/force 1.146 Step Time 4938000 9876.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47084e+03 2.42505e+04 1.80260e+04 2.06418e+02 3.44364e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61348e+04 -1.62414e+03 -2.59480e+05 6.39874e+02 -1.43932e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53883e+04 -8.85435e+04 9.95947e+04 2.96470e+02 1.82083e+02 Constr. rmsd 3.03117e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 4938999 vol min/aver 0.300! load imb.: force 11.5% pme mesh/force 1.125 Step Time 4939000 9878.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53020e+03 2.41974e+04 1.79696e+04 1.98002e+02 3.41921e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61395e+04 -1.91452e+03 -2.59694e+05 6.49327e+02 -1.44506e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53981e+04 -8.91076e+04 9.95620e+04 2.96522e+02 -1.10761e+02 Constr. rmsd 2.98761e-06 DD step 4939999 vol min/aver 0.323 load imb.: force 12.3% pme mesh/force 1.154 Step Time 4940000 9880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32371e+03 2.45773e+04 1.79050e+04 2.08449e+02 3.49644e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62111e+04 -1.24891e+03 -2.60313e+05 6.52662e+02 -1.44187e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44536e+04 -8.97339e+04 9.95889e+04 2.91467e+02 7.06441e+02 Constr. rmsd 2.86428e-06 DD step 4940999 vol min/aver 0.323 load imb.: force 12.2% pme mesh/force 1.099 Step Time 4941000 9882.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48279e+03 2.47623e+04 1.79139e+04 1.46572e+02 3.41930e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61658e+04 -1.87045e+03 -2.60001e+05 6.38605e+02 -1.44342e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48196e+04 -8.95222e+04 9.95633e+04 2.93426e+02 6.55987e+01 Constr. rmsd 3.01531e-06 DD step 4941999 vol min/aver 0.311 load imb.: force 11.6% pme mesh/force 1.121 Step Time 4942000 9884.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54032e+03 2.45261e+04 1.76835e+04 2.10854e+02 3.30563e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60620e+04 -2.59743e+03 -2.58415e+05 5.86184e+02 -1.44098e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47784e+04 -8.93193e+04 9.94100e+04 2.93206e+02 -7.08805e+02 Constr. rmsd 3.04437e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 4942999 vol min/aver 0.315! load imb.: force 9.0% pme mesh/force 1.150 Step Time 4943000 9886.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59668e+03 2.44679e+04 1.80845e+04 1.98824e+02 3.59575e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60595e+04 -2.48705e+03 -2.58986e+05 6.17932e+02 -1.43852e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54915e+04 -8.83610e+04 9.95682e+04 2.97023e+02 4.18229e+02 Constr. rmsd 2.96519e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4943999 vol min/aver 0.300! load imb.: force 10.1% pme mesh/force 1.131 Step Time 4944000 9888.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43634e+03 2.43000e+04 1.80810e+04 1.67719e+02 3.50146e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60154e+04 -2.55688e+03 -2.58307e+05 6.18230e+02 -1.43744e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54341e+04 -8.83096e+04 9.93819e+04 2.96715e+02 1.70232e+01 Constr. rmsd 3.18162e-06 DD step 4944999 vol min/aver 0.295 load imb.: force 9.2% pme mesh/force 1.102 Step Time 4945000 9890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53142e+03 2.43602e+04 1.79666e+04 2.06923e+02 3.47288e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60971e+04 -2.39623e+03 -2.58867e+05 6.31850e+02 -1.43996e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60739e+04 -8.79220e+04 9.94332e+04 3.00140e+02 -1.52333e+02 Constr. rmsd 3.00123e-06 DD step 4945999 vol min/aver 0.299 load imb.: force 9.0% pme mesh/force 1.115 Step Time 4946000 9892.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48843e+03 2.45238e+04 1.79876e+04 1.54021e+02 3.41107e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59831e+04 -1.90471e+03 -2.59143e+05 6.44337e+02 -1.43856e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47272e+04 -8.91286e+04 9.95147e+04 2.92931e+02 -7.66981e+02 Constr. rmsd 3.09276e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4946999 vol min/aver 0.328! load imb.: force 9.5% pme mesh/force 1.114 Step Time 4947000 9894.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60236e+03 2.40595e+04 1.81622e+04 1.59589e+02 3.39662e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60785e+04 -2.06168e+03 -2.59154e+05 6.27088e+02 -1.44130e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49228e+04 -8.92072e+04 9.95304e+04 2.93978e+02 -4.36642e+01 Constr. rmsd 2.91969e-06 DD step 4947999 vol min/aver 0.319 load imb.: force 11.5% pme mesh/force 1.107 Step Time 4948000 9896.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48604e+03 2.43202e+04 1.79876e+04 2.13150e+02 3.34129e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59103e+04 -2.47493e+03 -2.59152e+05 5.84621e+02 -1.44784e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56378e+04 -8.91459e+04 9.95902e+04 2.97805e+02 -5.82847e+02 Constr. rmsd 2.97238e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 4948999 vol min/aver 0.336! load imb.: force 9.8% pme mesh/force 1.095 Step Time 4949000 9898.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55023e+03 2.44612e+04 1.80528e+04 2.01418e+02 3.47090e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59091e+04 -1.83286e+03 -2.58668e+05 6.33799e+02 -1.43222e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52094e+04 -8.80121e+04 9.96655e+04 2.95512e+02 -2.09260e+01 Constr. rmsd 2.96128e-06 DD step 4949999 vol min/aver 0.349 load imb.: force 11.5% pme mesh/force 1.086 Step Time 4950000 9900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49199e+03 2.44628e+04 1.80285e+04 1.76681e+02 3.47007e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58160e+04 -1.95016e+03 -2.59444e+05 6.50729e+02 -1.44297e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59612e+04 -8.83361e+04 9.97914e+04 2.99536e+02 1.92239e+02 Constr. rmsd 2.98970e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4950999 vol min/aver 0.350! load imb.: force 9.8% pme mesh/force 1.125 Step Time 4951000 9902.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49625e+03 2.39762e+04 1.79246e+04 1.80258e+02 3.41439e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61266e+04 -2.01045e+03 -2.59245e+05 6.70297e+02 -1.44466e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51912e+04 -8.92752e+04 9.97978e+04 2.95415e+02 -6.98449e+01 Constr. rmsd 3.06571e-06 DD step 4951999 vol min/aver 0.343 load imb.: force 8.6% pme mesh/force 1.115 Step Time 4952000 9904.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41381e+03 2.45095e+04 1.81081e+04 1.46765e+02 3.47822e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58064e+04 -1.92229e+03 -2.58877e+05 6.17446e+02 -1.43719e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54735e+04 -8.82459e+04 9.98767e+04 2.96926e+02 2.08947e+02 Constr. rmsd 3.01054e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 4952999 vol min/aver 0.262! load imb.: force 14.0% pme mesh/force 1.087 Step Time 4953000 9906.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39379e+03 2.45882e+04 1.80265e+04 1.38725e+02 3.45711e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57104e+04 -2.58033e+03 -2.58387e+05 6.51025e+02 -1.44002e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55088e+04 -8.84931e+04 1.00049e+05 2.97115e+02 2.03634e+02 Constr. rmsd 3.07687e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 4953999 vol min/aver 0.340! load imb.: force 10.7% pme mesh/force 1.099 Step Time 4954000 9908.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56549e+03 2.42175e+04 1.81580e+04 1.73419e+02 3.48372e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59330e+04 -2.13073e+03 -2.59061e+05 6.01317e+02 -1.44059e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59333e+04 -8.81261e+04 1.00113e+05 2.99387e+02 2.10439e+02 Constr. rmsd 3.11623e-06 DD step 4954999 vol min/aver 0.359 load imb.: force 8.6% pme mesh/force 1.101 Step Time 4955000 9910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71364e+03 2.43621e+04 1.78935e+04 2.18253e+02 3.50139e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61269e+04 -1.97514e+03 -2.59429e+05 5.87302e+02 -1.44001e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60725e+04 -8.79285e+04 1.00168e+05 3.00132e+02 3.09281e+02 Constr. rmsd 3.01101e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4955999 vol min/aver 0.365! load imb.: force 13.5% pme mesh/force 1.089 Step Time 4956000 9912.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60997e+03 2.46487e+04 1.78567e+04 1.65159e+02 3.40522e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59627e+04 -3.29469e+03 -2.57901e+05 6.49813e+02 -1.43898e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50399e+04 -8.88577e+04 1.00176e+05 2.94605e+02 -4.96368e+02 Constr. rmsd 2.86089e-06 DD step 4956999 vol min/aver 0.353 load imb.: force 14.7% pme mesh/force 1.109 Step Time 4957000 9914.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44873e+03 2.48221e+04 1.78821e+04 1.79403e+02 3.53119e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60815e+04 -2.75914e+03 -2.58436e+05 5.81694e+02 -1.43669e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56587e+04 -8.80099e+04 1.00142e+05 2.97917e+02 1.12743e+02 Constr. rmsd 2.91372e-06 DD step 4957999 vol min/aver 0.342 load imb.: force 10.0% pme mesh/force 1.082 Step Time 4958000 9916.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24075e+03 2.43782e+04 1.79950e+04 1.68734e+02 3.41032e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58420e+04 -2.20536e+03 -2.58624e+05 6.03097e+02 -1.44191e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52955e+04 -8.88954e+04 1.00055e+05 2.95973e+02 1.65827e+02 Constr. rmsd 3.05834e-06 DD step 4958999 vol min/aver 0.344 load imb.: force 11.1% pme mesh/force 1.092 Step Time 4959000 9918.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49637e+03 2.40538e+04 1.78498e+04 1.70596e+02 3.46256e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62932e+04 -2.20189e+03 -2.59259e+05 6.23090e+02 -1.44512e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60357e+04 -8.84763e+04 1.00141e+05 2.99935e+02 -1.73729e+02 Constr. rmsd 3.12609e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 4959999 vol min/aver 0.327! load imb.: force 8.8% pme mesh/force 1.079 Step Time 4960000 9920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66107e+03 2.46942e+04 1.80552e+04 1.91287e+02 3.44211e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62166e+04 -2.37347e+03 -2.59302e+05 6.19633e+02 -1.43795e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50669e+04 -8.87282e+04 1.00405e+05 2.94749e+02 -1.40119e+02 Constr. rmsd 2.97900e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4960999 vol min/aver 0.329! load imb.: force 10.9% pme mesh/force 1.100 Step Time 4961000 9922.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40403e+03 2.42631e+04 1.79671e+04 1.44866e+02 3.39960e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60746e+04 -2.61579e+03 -2.59964e+05 6.68299e+02 -1.45658e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49401e+04 -9.07180e+04 1.00273e+05 2.94071e+02 -3.52889e+02 Constr. rmsd 3.03694e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 4961999 vol min/aver 0.319! load imb.: force 10.6% pme mesh/force 1.104 Step Time 4962000 9924.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45955e+03 2.42090e+04 1.80124e+04 1.73899e+02 3.43920e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61195e+04 -2.69704e+03 -2.59260e+05 6.20937e+02 -1.44923e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46276e+04 -9.02949e+04 1.00260e+05 2.92399e+02 -3.37535e+02 Constr. rmsd 2.90786e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 4962999 vol min/aver 0.333! load imb.: force 11.0% pme mesh/force 1.079 Step Time 4963000 9926.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44467e+03 2.38085e+04 1.79429e+04 1.83261e+02 3.52782e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62712e+04 -2.30701e+03 -2.59115e+05 6.29915e+02 -1.44614e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57653e+04 -8.88484e+04 1.00201e+05 2.98488e+02 -1.00004e+02 Constr. rmsd 3.11547e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 4963999 vol min/aver 0.341! load imb.: force 12.6% pme mesh/force 1.087 Step Time 4964000 9928.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48245e+03 2.41197e+04 1.80606e+04 2.37555e+02 3.45815e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62568e+04 -1.81498e+03 -2.59471e+05 6.29757e+02 -1.44041e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55729e+04 -8.84683e+04 1.00180e+05 2.97458e+02 -2.37877e+02 Constr. rmsd 3.06601e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 4964999 vol min/aver 0.336! load imb.: force 12.2% pme mesh/force 1.073 Step Time 4965000 9930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56963e+03 2.44818e+04 1.82352e+04 1.54008e+02 3.53889e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59164e+04 -2.37926e+03 -2.58545e+05 6.08384e+02 -1.43420e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52220e+04 -8.81980e+04 1.00389e+05 2.95580e+02 -9.92179e+01 Constr. rmsd 2.98420e-06 DD step 4965999 vol min/aver 0.325 load imb.: force 12.8% pme mesh/force 1.145 Step Time 4966000 9932.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55553e+03 2.43699e+04 1.80195e+04 1.64049e+02 3.42348e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61135e+04 -2.35351e+03 -2.59134e+05 6.31939e+02 -1.44210e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55309e+04 -8.86788e+04 1.00267e+05 2.97233e+02 -2.81351e+02 Constr. rmsd 2.92288e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 4966999 vol min/aver 0.326! load imb.: force 11.8% pme mesh/force 1.117 Step Time 4967000 9934.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38588e+03 2.43923e+04 1.81793e+04 2.14255e+02 3.50168e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62230e+04 -3.31184e+03 -2.57701e+05 6.27348e+02 -1.43490e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53884e+04 -8.81011e+04 1.00311e+05 2.96471e+02 -2.21229e+02 Constr. rmsd 3.03812e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4967999 vol min/aver 0.314! load imb.: force 7.9% pme mesh/force 1.090 Step Time 4968000 9936.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57587e+03 2.42356e+04 1.81423e+04 1.75932e+02 3.49762e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61757e+04 -2.47204e+03 -2.58692e+05 6.00542e+02 -1.43761e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53799e+04 -8.83808e+04 1.00459e+05 2.96425e+02 -4.11335e+02 Constr. rmsd 3.02948e-06 DD step 4968999 vol min/aver 0.326 load imb.: force 9.9% pme mesh/force 1.158 Step Time 4969000 9938.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64917e+03 2.44408e+04 1.78417e+04 2.11300e+02 3.36669e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61116e+04 -1.91318e+03 -2.59649e+05 6.25842e+02 -1.44315e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53328e+04 -8.89825e+04 1.00510e+05 2.96173e+02 -1.08117e+02 Constr. rmsd 2.98177e-06 DD step 4969999 vol min/aver 0.328 load imb.: force 12.3% pme mesh/force 1.101 Step Time 4970000 9940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53078e+03 2.44629e+04 1.79733e+04 1.81090e+02 3.37233e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62559e+04 -1.76512e+03 -2.59543e+05 6.49014e+02 -1.43883e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54571e+04 -8.84259e+04 1.00565e+05 2.96838e+02 -1.12949e+02 Constr. rmsd 3.00429e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 4970999 vol min/aver 0.336! load imb.: force 9.9% pme mesh/force 1.090 Step Time 4971000 9942.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55745e+03 2.42992e+04 1.81176e+04 1.90824e+02 3.42589e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61133e+04 -2.85838e+03 -2.57868e+05 6.86351e+02 -1.43336e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50043e+04 -8.83318e+04 1.00562e+05 2.94415e+02 -9.41910e+01 Constr. rmsd 3.04491e-06 DD step 4971999 vol min/aver 0.338 load imb.: force 10.8% pme mesh/force 1.106 Step Time 4972000 9944.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43550e+03 2.41581e+04 1.78846e+04 2.02245e+02 3.41035e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60709e+04 -2.54665e+03 -2.58634e+05 6.13095e+02 -1.44405e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59154e+04 -8.84901e+04 1.00651e+05 2.99291e+02 2.57106e+02 Constr. rmsd 3.12052e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 4972999 vol min/aver 0.362! load imb.: force 11.8% pme mesh/force 1.124 Step Time 4973000 9946.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38791e+03 2.43651e+04 1.80708e+04 1.57104e+02 3.36146e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61525e+04 -2.14527e+03 -2.59369e+05 6.41105e+02 -1.44379e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54392e+04 -8.89396e+04 1.00704e+05 2.96742e+02 1.32976e+02 Constr. rmsd 3.05217e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 4973999 vol min/aver 0.350! load imb.: force 10.8% pme mesh/force 1.125 Step Time 4974000 9948.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34182e+03 2.45141e+04 1.78036e+04 1.84815e+02 3.52543e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65347e+04 -2.62106e+03 -2.59178e+05 6.42797e+02 -1.44252e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58503e+04 -8.84018e+04 1.00769e+05 2.98943e+02 2.16125e+02 Constr. rmsd 3.05667e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 4974999 vol min/aver 0.340! load imb.: force 10.2% pme mesh/force 1.093 Step Time 4975000 9950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63099e+03 2.44728e+04 1.80299e+04 1.65312e+02 3.51708e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60551e+04 -2.91585e+03 -2.57803e+05 6.26688e+02 -1.43221e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48512e+04 -8.83698e+04 1.00769e+05 2.93595e+02 -9.44717e+01 Constr. rmsd 2.89301e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 4975999 vol min/aver 0.320! load imb.: force 12.9% pme mesh/force 1.123 Step Time 4976000 9952.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43766e+03 2.43308e+04 1.79881e+04 1.43313e+02 3.39099e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61342e+04 -3.20881e+03 -2.58251e+05 5.94914e+02 -1.44440e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50559e+04 -8.93837e+04 1.00723e+05 2.94691e+02 -2.85916e+02 Constr. rmsd 3.05007e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4976999 vol min/aver 0.310! load imb.: force 11.7% pme mesh/force 1.150 Step Time 4977000 9954.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46512e+03 2.38420e+04 1.79584e+04 1.74699e+02 3.42179e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62060e+04 -1.74789e+03 -2.60534e+05 6.43929e+02 -1.45570e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46574e+04 -9.09123e+04 1.00873e+05 2.92558e+02 5.29621e+00 Constr. rmsd 2.85568e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 4977999 vol min/aver 0.313! load imb.: force 12.0% pme mesh/force 1.109 Step Time 4978000 9956.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28320e+03 2.38837e+04 1.78948e+04 1.76543e+02 3.41317e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62249e+04 -3.01960e+03 -2.59292e+05 6.21226e+02 -1.45814e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48659e+04 -9.09480e+04 1.00958e+05 2.93674e+02 -3.47083e+02 Constr. rmsd 2.93322e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4978999 vol min/aver 0.319! load imb.: force 10.7% pme mesh/force 1.101 Step Time 4979000 9958.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48361e+03 2.42201e+04 1.79110e+04 2.06963e+02 3.28837e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60383e+04 -2.56727e+03 -2.59448e+05 6.28238e+02 -1.45238e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49372e+04 -9.03012e+04 1.01101e+05 2.94055e+02 -4.42846e+02 Constr. rmsd 2.97478e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4979999 vol min/aver 0.302! load imb.: force 13.0% pme mesh/force 1.097 Step Time 4980000 9960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27640e+03 2.41318e+04 1.80502e+04 1.95229e+02 3.47752e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61361e+04 -2.27391e+03 -2.59854e+05 5.85995e+02 -1.45275e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42543e+04 -9.10203e+04 1.01017e+05 2.90400e+02 6.91819e+01 Constr. rmsd 2.79225e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4980999 vol min/aver 0.314! load imb.: force 10.8% pme mesh/force 1.113 Step Time 4981000 9962.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42425e+03 2.44216e+04 1.82659e+04 1.88549e+02 3.49521e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59051e+04 -3.28536e+03 -2.58242e+05 6.29976e+02 -1.44196e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49636e+04 -8.92328e+04 1.01007e+05 2.94197e+02 1.15968e+01 Constr. rmsd 2.96979e-06 DD step 4981999 vol min/aver 0.308 load imb.: force 16.6% pme mesh/force 1.071 Step Time 4982000 9964.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42173e+03 2.42455e+04 1.82002e+04 1.70744e+02 3.39213e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61114e+04 -1.99136e+03 -2.59234e+05 5.70016e+02 -1.44114e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54058e+04 -8.87078e+04 1.01015e+05 2.96564e+02 -2.88346e+02 Constr. rmsd 2.89565e-06 DD step 4982999 vol min/aver 0.303 load imb.: force 10.7% pme mesh/force 1.118 Step Time 4983000 9966.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47590e+03 2.43584e+04 1.79743e+04 2.02271e+02 3.56395e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61539e+04 -2.17497e+03 -2.59430e+05 5.88482e+02 -1.44288e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52396e+04 -8.90479e+04 1.01148e+05 2.95674e+02 6.42760e+02 Constr. rmsd 2.94632e-06 DD step 4983999 vol min/aver 0.304 load imb.: force 10.5% pme mesh/force 1.113 Step Time 4984000 9968.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35806e+03 2.43906e+04 1.79999e+04 2.03800e+02 3.41343e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59583e+04 -2.80044e+03 -2.58427e+05 6.17515e+02 -1.44286e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49504e+04 -8.93353e+04 1.01229e+05 2.94126e+02 -1.37906e+02 Constr. rmsd 2.97352e-06 DD step 4984999 vol min/aver 0.311 load imb.: force 9.2% pme mesh/force 1.087 Step Time 4985000 9970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50465e+03 2.38534e+04 1.80690e+04 1.63824e+02 3.38066e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60402e+04 -2.29470e+03 -2.59398e+05 6.04441e+02 -1.45077e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52474e+04 -8.98294e+04 1.01281e+05 2.95716e+02 2.20451e+02 Constr. rmsd 3.02134e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4985999 vol min/aver 0.312! load imb.: force 10.0% pme mesh/force 1.077 Step Time 4986000 9972.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60633e+03 2.42352e+04 1.80553e+04 2.57247e+02 3.38814e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59461e+04 -2.74817e+03 -2.58743e+05 6.27763e+02 -1.44375e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50315e+04 -8.93437e+04 1.01234e+05 2.94560e+02 -1.44978e+02 Constr. rmsd 2.90773e-06 DD step 4986999 vol min/aver 0.307 load imb.: force 12.2% pme mesh/force 1.106 Step Time 4987000 9974.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41291e+03 2.43399e+04 1.80112e+04 2.09959e+02 3.57611e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58682e+04 -2.80709e+03 -2.58730e+05 6.80748e+02 -1.44439e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51478e+04 -8.92908e+04 1.01368e+05 2.95183e+02 4.74773e+02 Constr. rmsd 3.05343e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4987999 vol min/aver 0.313! load imb.: force 11.6% pme mesh/force 1.104 Step Time 4988000 9976.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60498e+03 2.44272e+04 1.79905e+04 1.81372e+02 3.49218e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59212e+04 -2.10231e+03 -2.58476e+05 6.38056e+02 -1.43323e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51230e+04 -8.82001e+04 1.01445e+05 2.95050e+02 4.41498e+01 Constr. rmsd 3.09438e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4988999 vol min/aver 0.313! load imb.: force 10.4% pme mesh/force 1.106 Step Time 4989000 9978.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42524e+03 2.41761e+04 1.79858e+04 2.12751e+02 3.31986e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58612e+04 -2.86583e+03 -2.59090e+05 6.41132e+02 -1.45334e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55810e+04 -8.97528e+04 1.01383e+05 2.97502e+02 -1.80651e+02 Constr. rmsd 2.99018e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4989999 vol min/aver 0.343! load imb.: force 10.2% pme mesh/force 1.128 Step Time 4990000 9980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52016e+03 2.43050e+04 1.80740e+04 2.04224e+02 3.47710e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61118e+04 -2.45088e+03 -2.59168e+05 6.15083e+02 -1.44311e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56492e+04 -8.86621e+04 1.01502e+05 2.97866e+02 2.62484e+02 Constr. rmsd 3.04389e-06 DD step 4990999 vol min/aver 0.308 load imb.: force 7.9% pme mesh/force 1.093 Step Time 4991000 9982.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.77485e+03 2.46603e+04 1.80560e+04 1.72699e+02 3.39618e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59904e+04 -2.94234e+03 -2.57337e+05 6.33979e+02 -1.42595e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59692e+04 -8.66260e+04 1.01454e+05 2.99579e+02 -1.12730e+02 Constr. rmsd 3.07333e-06 DD step 4991999 vol min/aver 0.297 load imb.: force 10.1% pme mesh/force 1.105 Step Time 4992000 9984.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48544e+03 2.46017e+04 1.80691e+04 1.93738e+02 3.43968e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60137e+04 -2.77451e+03 -2.58447e+05 6.10668e+02 -1.43808e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.65236e+04 -8.72839e+04 1.01517e+05 3.02547e+02 3.03242e+02 Constr. rmsd 3.11368e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4992999 vol min/aver 0.307! load imb.: force 11.4% pme mesh/force 1.124 Step Time 4993000 9986.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67796e+03 2.43973e+04 1.79754e+04 1.41643e+02 3.34016e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61632e+04 -2.58937e+03 -2.59007e+05 6.48392e+02 -1.44253e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53432e+04 -8.89095e+04 1.01594e+05 2.96228e+02 -3.58596e+01 Constr. rmsd 2.97827e-06 DD step 4993999 vol min/aver 0.315 load imb.: force 8.9% pme mesh/force 1.107 Step Time 4994000 9988.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51454e+03 2.44632e+04 1.81272e+04 1.92269e+02 3.40050e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60730e+04 -2.21326e+03 -2.59126e+05 5.55238e+02 -1.44013e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49951e+04 -8.90182e+04 1.01693e+05 2.94366e+02 1.89987e+02 Constr. rmsd 3.01800e-06 DD step 4994999 vol min/aver 0.318 load imb.: force 10.4% pme mesh/force 1.127 Step Time 4995000 9990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58047e+03 2.43336e+04 1.80302e+04 2.12081e+02 3.46888e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63195e+04 -2.24272e+03 -2.58886e+05 6.49244e+02 -1.43535e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47342e+04 -8.88005e+04 1.01568e+05 2.92969e+02 1.62141e+02 Constr. rmsd 3.26309e-06 DD step 4995999 vol min/aver 0.311 load imb.: force 9.8% pme mesh/force 1.078 Step Time 4996000 9992.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40302e+03 2.43434e+04 1.79557e+04 2.06272e+02 3.49671e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60980e+04 -1.97352e+03 -2.59202e+05 5.88911e+02 -1.44083e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45579e+04 -8.95254e+04 1.01612e+05 2.92025e+02 2.23521e+02 Constr. rmsd 2.98082e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 4996999 vol min/aver 0.300! load imb.: force 9.6% pme mesh/force 1.104 Step Time 4997000 9994.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38200e+03 2.42506e+04 1.79006e+04 2.01695e+02 3.42309e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61022e+04 -2.21915e+03 -2.59234e+05 6.20521e+02 -1.44573e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56744e+04 -8.88986e+04 1.01517e+05 2.98001e+02 2.29335e+02 Constr. rmsd 3.04882e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4997999 vol min/aver 0.310! load imb.: force 11.6% pme mesh/force 1.109 Step Time 4998000 9996.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30835e+03 2.40115e+04 1.80152e+04 2.06823e+02 3.52922e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62240e+04 -2.27981e+03 -2.59446e+05 6.38547e+02 -1.44792e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48265e+04 -8.99656e+04 1.01509e+05 2.93463e+02 1.24835e+02 Constr. rmsd 2.90501e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4998999 vol min/aver 0.328! load imb.: force 8.2% pme mesh/force 1.105 Step Time 4999000 9998.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42501e+03 2.43890e+04 1.78639e+04 1.99930e+02 3.41133e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60673e+04 -2.14431e+03 -2.59422e+05 6.51293e+02 -1.44559e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53894e+04 -8.91695e+04 1.01608e+05 2.96476e+02 2.05083e+02 Constr. rmsd 3.10960e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4999999 vol min/aver 0.314! load imb.: force 11.6% pme mesh/force 1.096 Step Time 5000000 10000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33876e+03 2.41159e+04 1.79683e+04 2.01564e+02 3.43608e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60374e+04 -2.35452e+03 -2.58814e+05 6.24003e+02 -1.44446e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51342e+04 -8.93121e+04 1.01687e+05 2.95110e+02 -1.18807e+02 Constr. rmsd 3.05584e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5000999 vol min/aver 0.296! load imb.: force 12.5% pme mesh/force 1.082 Step Time 5001000 10002.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51180e+03 2.45890e+04 1.78564e+04 1.86949e+02 3.46645e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61565e+04 -1.90303e+03 -2.59705e+05 6.34610e+02 -1.44206e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54411e+04 -8.87652e+04 1.01749e+05 2.96753e+02 2.21347e+02 Constr. rmsd 3.04376e-06 DD step 5001999 vol min/aver 0.301 load imb.: force 16.5% pme mesh/force 1.053 Step Time 5002000 10004.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48269e+03 2.43866e+04 1.80579e+04 1.94802e+02 3.45195e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61697e+04 -1.73984e+03 -2.59427e+05 6.26619e+02 -1.43796e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55623e+04 -8.82340e+04 1.01870e+05 2.97401e+02 1.43503e+02 Constr. rmsd 2.98712e-06 DD step 5002999 vol min/aver 0.318 load imb.: force 9.9% pme mesh/force 1.112 Step Time 5003000 10006.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72186e+03 2.43352e+04 1.79388e+04 1.99599e+02 3.51944e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58795e+04 -2.67681e+03 -2.57968e+05 5.92216e+02 -1.43458e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57127e+04 -8.77454e+04 1.01813e+05 2.98206e+02 -4.32182e+02 Constr. rmsd 3.11841e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5003999 vol min/aver 0.318! load imb.: force 11.2% pme mesh/force 1.109 Step Time 5004000 10008.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67698e+03 2.42515e+04 1.81514e+04 2.04007e+02 3.42030e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60168e+04 -2.75316e+03 -2.58407e+05 6.02806e+02 -1.43836e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59424e+04 -8.78937e+04 1.01850e+05 2.99436e+02 -5.49293e+02 Constr. rmsd 2.90467e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5004999 vol min/aver 0.307! load imb.: force 21.1% pme mesh/force 1.007 Step Time 5005000 10010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45366e+03 2.44156e+04 1.80815e+04 1.33321e+02 3.48688e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61486e+04 -1.90555e+03 -2.59248e+05 6.14841e+02 -1.43819e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59815e+04 -8.78378e+04 1.01889e+05 2.99645e+02 -9.67651e+01 Constr. rmsd 2.88165e-06 DD step 5005999 vol min/aver 0.310 load imb.: force 9.4% pme mesh/force 1.095 Step Time 5006000 10012.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46676e+03 2.42643e+04 1.80550e+04 1.76995e+02 3.44059e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58791e+04 -2.60008e+03 -2.58314e+05 5.93740e+02 -1.44037e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51519e+04 -8.88854e+04 1.01961e+05 2.95205e+02 2.67308e+02 Constr. rmsd 3.09464e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5006999 vol min/aver 0.318! load imb.: force 13.5% pme mesh/force 1.111 Step Time 5007000 10014.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36472e+03 2.44495e+04 1.78313e+04 1.70234e+02 3.34539e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61581e+04 -1.99340e+03 -2.59452e+05 5.97213e+02 -1.44529e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57268e+04 -8.88019e+04 1.02016e+05 2.98282e+02 3.65945e+01 Constr. rmsd 3.04184e-06 DD step 5007999 vol min/aver 0.332 load imb.: force 11.6% pme mesh/force 1.080 Step Time 5008000 10016.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44496e+03 2.44946e+04 1.79056e+04 1.67052e+02 3.37783e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59553e+04 -2.11614e+03 -2.58963e+05 6.27023e+02 -1.44107e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52741e+04 -8.88327e+04 1.01853e+05 2.95859e+02 -3.57774e+02 Constr. rmsd 3.01765e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5008999 vol min/aver 0.315! load imb.: force 10.7% pme mesh/force 1.100 Step Time 5009000 10018.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49006e+03 2.41198e+04 1.79028e+04 1.76867e+02 3.44049e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62492e+04 -2.20963e+03 -2.59227e+05 6.06383e+02 -1.44451e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48424e+04 -8.96089e+04 1.01977e+05 2.93548e+02 1.79614e+02 Constr. rmsd 2.85456e-06 DD step 5009999 vol min/aver 0.312 load imb.: force 11.5% pme mesh/force 1.080 Step Time 5010000 10020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52632e+03 2.38269e+04 1.79218e+04 1.75074e+02 3.53032e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62815e+04 -1.99582e+03 -2.59789e+05 6.26045e+02 -1.44897e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48286e+04 -9.00685e+04 1.01915e+05 2.93474e+02 3.97126e+02 Constr. rmsd 3.02405e-06 DD step 5010999 vol min/aver 0.323 load imb.: force 14.7% pme mesh/force 1.057 Step Time 5011000 10022.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49546e+03 2.47259e+04 1.79873e+04 1.97083e+02 3.46687e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58777e+04 -2.49265e+03 -2.58722e+05 6.02127e+02 -1.43863e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53683e+04 -8.84943e+04 1.02071e+05 2.96363e+02 -3.79506e+01 Constr. rmsd 3.01534e-06 DD step 5011999 vol min/aver 0.313 load imb.: force 12.4% pme mesh/force 1.081 Step Time 5012000 10024.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46080e+03 2.45158e+04 1.80781e+04 1.55022e+02 3.47959e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58391e+04 -1.77959e+03 -2.59314e+05 6.78527e+02 -1.43887e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49621e+04 -8.89248e+04 1.02167e+05 2.94189e+02 2.65191e+02 Constr. rmsd 2.93268e-06 DD step 5012999 vol min/aver 0.307 load imb.: force 12.5% pme mesh/force 1.075 Step Time 5013000 10026.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40561e+03 2.42344e+04 1.79809e+04 1.59464e+02 3.41063e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59095e+04 -1.72145e+03 -2.59912e+05 6.36086e+02 -1.44897e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54385e+04 -8.94585e+04 1.02230e+05 2.96739e+02 1.53851e+02 Constr. rmsd 3.09260e-06 DD step 5013999 vol min/aver 0.304 load imb.: force 12.9% pme mesh/force 1.092 Step Time 5014000 10028.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55316e+03 2.43813e+04 1.81131e+04 2.23144e+02 3.41543e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58426e+04 -2.69992e+03 -2.58213e+05 6.61316e+02 -1.43722e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57437e+04 -8.79787e+04 1.02221e+05 2.98372e+02 7.08753e+01 Constr. rmsd 2.90827e-06 DD step 5014999 vol min/aver 0.325 load imb.: force 11.7% pme mesh/force 1.096 Step Time 5015000 10030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54956e+03 2.39700e+04 1.80522e+04 1.79096e+02 3.42989e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59244e+04 -2.09363e+03 -2.58793e+05 6.24510e+02 -1.44157e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49638e+04 -8.91930e+04 1.02285e+05 2.94198e+02 -4.79770e+02 Constr. rmsd 2.97494e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5015999 vol min/aver 0.316! load imb.: force 9.3% pme mesh/force 1.085 Step Time 5016000 10032.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55195e+03 2.42547e+04 1.79219e+04 2.00473e+02 3.53443e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58519e+04 -2.14569e+03 -2.59151e+05 6.37040e+02 -1.44344e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54830e+04 -8.88611e+04 1.02398e+05 2.96977e+02 1.45580e+02 Constr. rmsd 2.89408e-06 DD step 5016999 vol min/aver 0.323 load imb.: force 9.3% pme mesh/force 1.239 Step Time 5017000 10034.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32331e+03 2.37503e+04 1.81370e+04 1.89971e+02 3.53165e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58905e+04 -2.11421e+03 -2.59578e+05 6.30559e+02 -1.45239e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59140e+04 -8.93248e+04 1.02343e+05 2.99284e+02 4.66098e+02 Constr. rmsd 3.12229e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5017999 vol min/aver 0.315! load imb.: force 8.9% pme mesh/force 1.051 Step Time 5018000 10036.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58421e+03 2.43444e+04 1.79675e+04 1.71295e+02 3.41911e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58104e+04 -2.63342e+03 -2.59071e+05 6.46734e+02 -1.44761e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51181e+04 -8.96426e+04 1.02452e+05 2.95024e+02 -1.57346e+02 Constr. rmsd 3.10174e-06 DD step 5018999 vol min/aver 0.324 load imb.: force 11.9% pme mesh/force 1.121 Step Time 5019000 10038.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40893e+03 2.41096e+04 1.78025e+04 1.58997e+02 3.49208e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60433e+04 -2.57841e+03 -2.58283e+05 6.29640e+02 -1.44217e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51885e+04 -8.90281e+04 1.02354e+05 2.95400e+02 2.09367e+02 Constr. rmsd 3.04483e-06 DD step 5019999 vol min/aver 0.342 load imb.: force 9.2% pme mesh/force 1.118 Step Time 5020000 10040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43130e+03 2.40246e+04 1.80084e+04 1.73313e+02 3.44625e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60806e+04 -2.20465e+03 -2.59149e+05 6.20663e+02 -1.44569e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48033e+04 -8.97655e+04 1.02491e+05 2.93339e+02 6.66060e+01 Constr. rmsd 3.04969e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5020999 vol min/aver 0.338! load imb.: force 12.2% pme mesh/force 1.068 Step Time 5021000 10042.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48083e+03 2.42626e+04 1.80962e+04 1.94883e+02 3.45194e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59746e+04 -1.61026e+03 -2.59698e+05 6.35899e+02 -1.44212e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49845e+04 -8.92272e+04 1.02473e+05 2.94309e+02 -6.85402e+01 Constr. rmsd 2.99889e-06 DD step 5021999 vol min/aver 0.324 load imb.: force 9.2% pme mesh/force 1.115 Step Time 5022000 10044.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65632e+03 2.42920e+04 1.80904e+04 1.73710e+02 3.52348e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59513e+04 -2.20218e+03 -2.59378e+05 6.10492e+02 -1.44283e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50699e+04 -8.92127e+04 1.02378e+05 2.94766e+02 -1.19243e+02 Constr. rmsd 3.07748e-06 DD step 5022999 vol min/aver 0.337 load imb.: force 11.8% pme mesh/force 1.238 Step Time 5023000 10046.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51827e+03 2.44463e+04 1.79713e+04 2.15637e+02 3.50634e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58844e+04 -2.22616e+03 -2.59159e+05 5.79481e+02 -1.44264e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55318e+04 -8.87320e+04 1.02515e+05 2.97238e+02 -4.40697e+01 Constr. rmsd 2.99244e-06 DD step 5023999 vol min/aver 0.324 load imb.: force 13.3% pme mesh/force 1.084 Step Time 5024000 10048.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39514e+03 2.40098e+04 1.78839e+04 2.04386e+02 3.49833e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59765e+04 -2.70317e+03 -2.58750e+05 6.05874e+02 -1.44879e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56147e+04 -8.92643e+04 1.02453e+05 2.97682e+02 -2.19392e+02 Constr. rmsd 3.00857e-06 DD step 5024999 vol min/aver 0.325 load imb.: force 11.4% pme mesh/force 1.097 Step Time 5025000 10050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44319e+03 2.42828e+04 1.78202e+04 1.79498e+02 3.48116e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57167e+04 -2.57759e+03 -2.59016e+05 5.98952e+02 -1.45071e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51062e+04 -8.99651e+04 1.02534e+05 2.94960e+02 -7.29036e+01 Constr. rmsd 2.96347e-06 DD step 5025999 vol min/aver 0.317 load imb.: force 11.7% pme mesh/force 1.143 Step Time 5026000 10052.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38719e+03 2.41511e+04 1.79988e+04 1.95829e+02 3.52110e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56659e+04 -1.44711e+03 -2.59252e+05 5.89267e+02 -1.44190e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47430e+04 -8.94465e+04 1.02738e+05 2.93016e+02 7.01251e+02 Constr. rmsd 2.88709e-06 DD step 5026999 vol min/aver 0.326 load imb.: force 12.5% pme mesh/force 1.077 Step Time 5027000 10054.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51470e+03 2.39338e+04 1.80723e+04 2.01760e+02 3.48395e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59288e+04 -1.89086e+03 -2.59375e+05 6.39523e+02 -1.44491e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53390e+04 -8.91520e+04 1.02839e+05 2.96206e+02 -1.40288e+01 Constr. rmsd 2.94896e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5027999 vol min/aver 0.326! load imb.: force 12.8% pme mesh/force 1.062 Step Time 5028000 10056.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43918e+03 2.43974e+04 1.80919e+04 1.65636e+02 3.48830e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58130e+04 -1.72411e+03 -2.59068e+05 6.44687e+02 -1.43752e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52985e+04 -8.84538e+04 1.02803e+05 2.95989e+02 4.06986e+02 Constr. rmsd 2.98429e-06 DD step 5028999 vol min/aver 0.325 load imb.: force 11.2% pme mesh/force 1.159 Step Time 5029000 10058.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51159e+03 2.43096e+04 1.78223e+04 1.98483e+02 3.29418e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56945e+04 -1.86316e+03 -2.59190e+05 6.79182e+02 -1.44544e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57062e+04 -8.88375e+04 1.02788e+05 2.98172e+02 -3.13257e+02 Constr. rmsd 3.02776e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5029999 vol min/aver 0.335! load imb.: force 11.3% pme mesh/force 1.081 Step Time 5030000 10060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59790e+03 2.45815e+04 1.79892e+04 2.09521e+02 3.38684e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56149e+04 -3.33150e+03 -2.57254e+05 6.29615e+02 -1.43576e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57799e+04 -8.77958e+04 1.02936e+05 2.98566e+02 -6.01326e+02 Constr. rmsd 3.00103e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 5030999 vol min/aver 0.336! load imb.: force 10.7% pme mesh/force 1.125 Step Time 5031000 10062.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41639e+03 2.42700e+04 1.79246e+04 2.09655e+02 3.34155e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55777e+04 -2.26545e+03 -2.58837e+05 6.59270e+02 -1.44704e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58840e+04 -8.88196e+04 1.02853e+05 2.99123e+02 1.16700e+02 Constr. rmsd 3.08642e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5031999 vol min/aver 0.336! load imb.: force 11.0% pme mesh/force 1.125 Step Time 5032000 10064.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45340e+03 2.38534e+04 1.79965e+04 2.05132e+02 3.43518e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57695e+04 -2.30835e+03 -2.59126e+05 6.18029e+02 -1.45104e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56608e+04 -8.94428e+04 1.03026e+05 2.97929e+02 -2.99796e+02 Constr. rmsd 3.07774e-06 DD step 5032999 vol min/aver 0.320 load imb.: force 10.2% pme mesh/force 1.097 Step Time 5033000 10066.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36299e+03 2.41439e+04 1.80096e+04 2.03628e+02 3.38742e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57257e+04 -2.77787e+03 -2.58264e+05 6.61478e+02 -1.44547e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53112e+04 -8.92360e+04 1.02992e+05 2.96057e+02 2.04616e+01 Constr. rmsd 2.81278e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5033999 vol min/aver 0.336! load imb.: force 10.0% pme mesh/force 1.089 Step Time 5034000 10068.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33332e+03 2.43357e+04 1.82337e+04 1.91433e+02 3.51349e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57201e+04 -2.14205e+03 -2.59351e+05 6.25663e+02 -1.44539e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51308e+04 -8.94086e+04 1.03153e+05 2.95092e+02 3.91567e+02 Constr. rmsd 3.00458e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5034999 vol min/aver 0.333! load imb.: force 8.0% pme mesh/force 1.126 Step Time 5035000 10070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54079e+03 2.43903e+04 1.83004e+04 2.15630e+02 3.48343e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55673e+04 -3.43616e+03 -2.57696e+05 6.12551e+02 -1.44022e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57461e+04 -8.82755e+04 1.03191e+05 2.98385e+02 -1.76711e+02 Constr. rmsd 2.92363e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5035999 vol min/aver 0.320! load imb.: force 10.2% pme mesh/force 1.113 Step Time 5036000 10072.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39525e+03 2.41354e+04 1.80704e+04 1.75950e+02 3.46915e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57953e+04 -2.21610e+03 -2.59394e+05 6.16225e+02 -1.44953e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49608e+04 -8.99917e+04 1.03184e+05 2.94182e+02 -9.43579e+01 Constr. rmsd 2.94675e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5036999 vol min/aver 0.323! load imb.: force 11.3% pme mesh/force 1.122 Step Time 5037000 10074.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48060e+03 2.42510e+04 1.79139e+04 2.00912e+02 3.46586e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58099e+04 -2.81203e+03 -2.59199e+05 5.69117e+02 -1.45320e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52407e+04 -9.00792e+04 1.03182e+05 2.95680e+02 -2.32528e+02 Constr. rmsd 3.11974e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5037999 vol min/aver 0.290! load imb.: force 11.1% pme mesh/force 1.134 Step Time 5038000 10076.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45035e+03 2.42117e+04 1.79522e+04 1.88662e+02 3.48966e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57319e+04 -2.79594e+03 -2.58312e+05 6.15153e+02 -1.44468e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48984e+04 -8.95701e+04 1.03238e+05 2.93848e+02 -2.60657e+02 Constr. rmsd 3.05121e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5038999 vol min/aver 0.319! load imb.: force 7.9% pme mesh/force 1.125 Step Time 5039000 10078.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47598e+03 2.45688e+04 1.79795e+04 2.18171e+02 3.43787e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57884e+04 -2.02865e+03 -2.59702e+05 6.28657e+02 -1.44633e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48638e+04 -8.97692e+04 1.03423e+05 2.93662e+02 9.19496e+01 Constr. rmsd 2.95037e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5039999 vol min/aver 0.296! load imb.: force 10.8% pme mesh/force 1.088 Step Time 5040000 10080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51948e+03 2.45672e+04 1.78673e+04 1.54525e+02 3.47410e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59405e+04 -2.47591e+03 -2.58972e+05 5.94466e+02 -1.44331e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55629e+04 -8.87677e+04 1.03393e+05 2.97405e+02 -1.90981e+02 Constr. rmsd 3.05068e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5040999 vol min/aver 0.313! load imb.: force 10.1% pme mesh/force 1.122 Step Time 5041000 10082.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31443e+03 2.43318e+04 1.79854e+04 1.81972e+02 3.51577e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58876e+04 -2.05245e+03 -2.58900e+05 6.24390e+02 -1.44111e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55956e+04 -8.85153e+04 1.03332e+05 2.97579e+02 -3.05413e+01 Constr. rmsd 2.97430e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5041999 vol min/aver 0.318! load imb.: force 8.3% pme mesh/force 1.122 Step Time 5042000 10084.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29411e+03 2.42063e+04 1.79618e+04 2.07396e+02 3.52751e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58304e+04 -3.08887e+03 -2.58250e+05 6.38486e+02 -1.44673e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54311e+04 -8.92419e+04 1.03388e+05 2.96699e+02 2.34321e+02 Constr. rmsd 3.06656e-06 DD step 5042999 vol min/aver 0.301 load imb.: force 8.2% pme mesh/force 1.141 Step Time 5043000 10086.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60616e+03 2.46317e+04 1.79502e+04 2.07298e+02 3.47576e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60243e+04 -2.78176e+03 -2.58587e+05 6.11913e+02 -1.43861e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54847e+04 -8.83765e+04 1.03601e+05 2.96986e+02 2.50605e+02 Constr. rmsd 3.01750e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5043999 vol min/aver 0.311! load imb.: force 9.4% pme mesh/force 1.093 Step Time 5044000 10088.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54111e+03 2.39219e+04 1.81561e+04 1.72884e+02 3.44815e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59108e+04 -2.39441e+03 -2.59356e+05 6.24079e+02 -1.44975e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49154e+04 -9.00597e+04 1.03472e+05 2.93939e+02 -1.12424e+02 Constr. rmsd 2.94729e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 5044999 vol min/aver 0.297! load imb.: force 11.0% pme mesh/force 1.099 Step Time 5045000 10090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51518e+03 2.44374e+04 1.81154e+04 2.08680e+02 3.41239e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56015e+04 -1.84562e+03 -2.59401e+05 6.40701e+02 -1.44316e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48285e+04 -8.94871e+04 1.03534e+05 2.93474e+02 2.66589e+02 Constr. rmsd 3.13855e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5045999 vol min/aver 0.304! load imb.: force 10.2% pme mesh/force 1.098 Step Time 5046000 10092.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27138e+03 2.41744e+04 1.80724e+04 1.93544e+02 3.46131e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57630e+04 -2.69696e+03 -2.58411e+05 6.01856e+02 -1.44570e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48166e+04 -8.97530e+04 1.03517e+05 2.93410e+02 1.06790e+02 Constr. rmsd 3.12654e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5046999 vol min/aver 0.306! load imb.: force 9.3% pme mesh/force 1.153 Step Time 5047000 10094.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47465e+03 2.45996e+04 1.78882e+04 1.78762e+02 3.46949e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60066e+04 -2.03233e+03 -2.59466e+05 6.22596e+02 -1.44258e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53357e+04 -8.89223e+04 1.03515e+05 2.96189e+02 3.91697e+02 Constr. rmsd 3.05683e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5047999 vol min/aver 0.310! load imb.: force 11.1% pme mesh/force 1.035 Step Time 5048000 10096.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.19565e+03 2.44556e+04 1.79678e+04 1.82340e+02 3.37133e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56558e+04 -2.86721e+03 -2.58250e+05 6.09006e+02 -1.44680e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50817e+04 -8.95980e+04 1.03512e+05 2.94829e+02 -7.97669e+01 Constr. rmsd 3.05723e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5048999 vol min/aver 0.295! load imb.: force 10.4% pme mesh/force 1.113 Step Time 5049000 10098.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47666e+03 2.40754e+04 1.79271e+04 1.79778e+02 3.45415e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57042e+04 -2.43448e+03 -2.58987e+05 6.00152e+02 -1.45004e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49108e+04 -9.00934e+04 1.03562e+05 2.93914e+02 -2.43180e+02 Constr. rmsd 2.98501e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5049999 vol min/aver 0.305! load imb.: force 13.4% pme mesh/force 1.122 Step Time 5050000 10100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35957e+03 2.40181e+04 1.79462e+04 1.86317e+02 3.45145e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57076e+04 -2.31178e+03 -2.59327e+05 6.24767e+02 -1.45345e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50968e+04 -9.02479e+04 1.03651e+05 2.94910e+02 3.77999e+02 Constr. rmsd 2.95507e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5050999 vol min/aver 0.302! load imb.: force 13.6% pme mesh/force 1.115 Step Time 5051000 10102.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58204e+03 2.39866e+04 1.79486e+04 1.97405e+02 3.38754e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56175e+04 -2.64549e+03 -2.58597e+05 6.27620e+02 -1.44895e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55716e+04 -8.93238e+04 1.03581e+05 2.97451e+02 -4.96480e+02 Constr. rmsd 2.89699e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5051999 vol min/aver 0.313! load imb.: force 14.2% pme mesh/force 1.106 Step Time 5052000 10104.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33410e+03 2.36425e+04 1.79403e+04 1.32054e+02 3.56457e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57933e+04 -2.23154e+03 -2.58428e+05 6.04962e+02 -1.44648e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52855e+04 -8.93623e+04 1.03614e+05 2.95920e+02 6.18744e+02 Constr. rmsd 3.06830e-06 DD step 5052999 vol min/aver 0.318 load imb.: force 8.2% pme mesh/force 1.096 Step Time 5053000 10106.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44865e+03 2.41598e+04 1.79622e+04 1.73561e+02 3.45988e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57258e+04 -2.31382e+03 -2.58779e+05 6.38255e+02 -1.44524e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55101e+04 -8.90143e+04 1.03881e+05 2.97122e+02 3.20463e+02 Constr. rmsd 3.00272e-06 DD step 5053999 vol min/aver 0.299 load imb.: force 10.7% pme mesh/force 1.129 Step Time 5054000 10108.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56902e+03 2.41642e+04 1.82079e+04 1.60575e+02 3.47362e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56588e+04 -2.85317e+03 -2.58428e+05 6.36171e+02 -1.44411e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52408e+04 -8.91700e+04 1.03735e+05 2.95680e+02 -7.47088e+01 Constr. rmsd 3.06380e-06 DD step 5054999 vol min/aver 0.308 load imb.: force 12.4% pme mesh/force 1.096 Step Time 5055000 10110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52173e+03 2.42421e+04 1.81291e+04 1.94658e+02 3.42528e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54645e+04 -1.79987e+03 -2.59918e+05 6.69707e+02 -1.45071e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52876e+04 -8.97834e+04 1.03745e+05 2.95931e+02 -4.31579e+02 Constr. rmsd 2.96801e-06 DD step 5055999 vol min/aver 0.331 load imb.: force 9.7% pme mesh/force 1.227 Step Time 5056000 10112.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50474e+03 2.42580e+04 1.81881e+04 1.55033e+02 3.49643e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57388e+04 -2.16264e+03 -2.59564e+05 6.41870e+02 -1.44744e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46918e+04 -9.00519e+04 1.03860e+05 2.92742e+02 -2.01766e+02 Constr. rmsd 3.05186e-06 DD step 5056999 vol min/aver 0.306 load imb.: force 12.7% pme mesh/force 1.064 Step Time 5057000 10114.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41344e+03 2.45084e+04 1.79452e+04 1.65407e+02 3.42897e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58348e+04 -2.68641e+03 -2.59174e+05 6.14485e+02 -1.44950e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41211e+04 -9.08287e+04 1.04027e+05 2.89687e+02 -3.24654e+02 Constr. rmsd 3.01782e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5057999 vol min/aver 0.326! load imb.: force 10.5% pme mesh/force 1.111 Step Time 5058000 10116.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55841e+03 2.42884e+04 1.78173e+04 1.79804e+02 3.45343e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56767e+04 -2.48615e+03 -2.58900e+05 6.32315e+02 -1.44780e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60236e+04 -8.87566e+04 1.03999e+05 2.99870e+02 1.36477e+02 Constr. rmsd 3.16459e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5058999 vol min/aver 0.308! load imb.: force 12.5% pme mesh/force 1.111 Step Time 5059000 10118.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63358e+03 2.47267e+04 1.80035e+04 1.55198e+02 3.40858e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55066e+04 -2.90009e+03 -2.57776e+05 6.71014e+02 -1.43571e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52258e+04 -8.83448e+04 1.04204e+05 2.95600e+02 -2.29062e+02 Constr. rmsd 2.94998e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5059999 vol min/aver 0.308! load imb.: force 10.6% pme mesh/force 1.116 Step Time 5060000 10120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32030e+03 2.42550e+04 1.79631e+04 1.91990e+02 3.37070e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54797e+04 -2.15594e+03 -2.59617e+05 6.89332e+02 -1.45502e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53376e+04 -9.01649e+04 1.03972e+05 2.96199e+02 -1.86169e+02 Constr. rmsd 2.87160e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5060999 vol min/aver 0.305! load imb.: force 10.3% pme mesh/force 1.155 Step Time 5061000 10122.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48506e+03 2.43027e+04 1.78250e+04 1.86610e+02 3.41722e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54845e+04 -2.61095e+03 -2.59214e+05 6.84586e+02 -1.45439e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46917e+04 -9.07471e+04 1.04063e+05 2.92741e+02 -2.43438e+00 Constr. rmsd 2.92131e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5061999 vol min/aver 0.309! load imb.: force 13.4% pme mesh/force 1.118 Step Time 5062000 10124.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60736e+03 2.40444e+04 1.79470e+04 1.50876e+02 3.53578e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56802e+04 -2.33210e+03 -2.59562e+05 6.14926e+02 -1.45313e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46300e+04 -9.06832e+04 1.04230e+05 2.92411e+02 -9.66477e+01 Constr. rmsd 2.88916e-06 DD step 5062999 vol min/aver 0.311 load imb.: force 8.0% pme mesh/force 1.204 Step Time 5063000 10126.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51188e+03 2.43590e+04 1.78353e+04 1.96548e+02 3.39473e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57057e+04 -2.11896e+03 -2.59608e+05 6.32146e+02 -1.45091e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48839e+04 -9.02075e+04 1.04189e+05 2.93770e+02 6.17842e+01 Constr. rmsd 3.03074e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5063999 vol min/aver 0.300! load imb.: force 13.9% pme mesh/force 1.118 Step Time 5064000 10128.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55776e+03 2.41394e+04 1.79250e+04 1.95979e+02 3.46568e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58670e+04 -1.87346e+03 -2.59676e+05 6.53718e+02 -1.44745e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50138e+04 -8.97311e+04 1.04197e+05 2.94466e+02 5.73129e+00 Constr. rmsd 2.99986e-06 DD step 5064999 vol min/aver 0.295 load imb.: force 11.2% pme mesh/force 1.122 Step Time 5065000 10130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63371e+03 2.40616e+04 1.80485e+04 1.85843e+02 3.49522e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59057e+04 -2.09762e+03 -2.59645e+05 6.22750e+02 -1.44789e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43184e+04 -9.04705e+04 1.04402e+05 2.90743e+02 1.94092e+02 Constr. rmsd 2.86265e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5065999 vol min/aver 0.292! load imb.: force 9.9% pme mesh/force 1.137 Step Time 5066000 10132.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58336e+03 2.46191e+04 1.78634e+04 1.81807e+02 3.38670e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55514e+04 -2.12570e+03 -2.59583e+05 6.16161e+02 -1.44907e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49268e+04 -8.99798e+04 1.04455e+05 2.94000e+02 -3.08825e+02 Constr. rmsd 2.89090e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5066999 vol min/aver 0.298! load imb.: force 12.3% pme mesh/force 1.109 Step Time 5067000 10134.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51897e+03 2.44087e+04 1.78858e+04 1.71404e+02 3.46938e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56476e+04 -2.36694e+03 -2.58536e+05 6.30303e+02 -1.44171e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51456e+04 -8.90255e+04 1.04316e+05 2.95171e+02 -1.33266e+02 Constr. rmsd 3.06042e-06 DD step 5067999 vol min/aver 0.312 load imb.: force 10.6% pme mesh/force 1.150 Step Time 5068000 10136.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48072e+03 2.45824e+04 1.79840e+04 1.96976e+02 3.44878e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58969e+04 -2.51064e+03 -2.58881e+05 6.28650e+02 -1.44174e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54221e+04 -8.87516e+04 1.04274e+05 2.96651e+02 3.99216e+01 Constr. rmsd 3.34621e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5068999 vol min/aver 0.317! load imb.: force 11.2% pme mesh/force 1.124 Step Time 5069000 10138.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53179e+03 2.45344e+04 1.80245e+04 1.94630e+02 3.46922e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59583e+04 -1.96437e+03 -2.59887e+05 6.01005e+02 -1.44537e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58596e+04 -8.86779e+04 1.04404e+05 2.98992e+02 -1.26216e+02 Constr. rmsd 2.98683e-06 DD step 5069999 vol min/aver 0.310 load imb.: force 11.3% pme mesh/force 1.155 Step Time 5070000 10140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34813e+03 2.45072e+04 1.79535e+04 1.56995e+02 3.49179e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57953e+04 -2.47307e+03 -2.58936e+05 6.39602e+02 -1.44517e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52337e+04 -8.92831e+04 1.04476e+05 2.95643e+02 4.80935e+02 Constr. rmsd 2.99421e-06 DD step 5070999 vol min/aver 0.298 load imb.: force 12.3% pme mesh/force 1.121 Step Time 5071000 10142.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40682e+03 2.44907e+04 1.81309e+04 1.73082e+02 3.46203e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61123e+04 -2.28215e+03 -2.58909e+05 6.52677e+02 -1.43763e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55295e+04 -8.82336e+04 1.04518e+05 2.97226e+02 3.95010e+02 Constr. rmsd 3.19250e-06 DD step 5071999 vol min/aver 0.303 load imb.: force 12.2% pme mesh/force 1.105 Step Time 5072000 10144.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50846e+03 2.39293e+04 1.79335e+04 1.96730e+02 3.54036e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60631e+04 -2.29726e+03 -2.59081e+05 5.94714e+02 -1.44612e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60706e+04 -8.85418e+04 1.04403e+05 3.00122e+02 6.57102e+01 Constr. rmsd 2.97559e-06 DD step 5072999 vol min/aver 0.293 load imb.: force 10.5% pme mesh/force 1.108 Step Time 5073000 10146.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43480e+03 2.41315e+04 1.79991e+04 1.71007e+02 3.56218e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59972e+04 -2.64368e+03 -2.58995e+05 6.21525e+02 -1.44721e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55379e+04 -8.91835e+04 1.04633e+05 2.97271e+02 1.87075e+02 Constr. rmsd 3.09929e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5073999 vol min/aver 0.290! load imb.: force 10.2% pme mesh/force 1.099 Step Time 5074000 10148.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44645e+03 2.41916e+04 1.80286e+04 2.04017e+02 3.41807e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60554e+04 -2.19544e+03 -2.59185e+05 6.27452e+02 -1.44409e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54918e+04 -8.89175e+04 1.04579e+05 2.97024e+02 1.37752e+02 Constr. rmsd 3.01096e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5074999 vol min/aver 0.286! load imb.: force 8.2% pme mesh/force 1.135 Step Time 5075000 10150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48416e+03 2.44178e+04 1.79531e+04 1.94866e+02 3.40741e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58812e+04 -1.59078e+03 -2.59442e+05 6.36462e+02 -1.44058e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52189e+04 -8.88387e+04 1.04656e+05 2.95563e+02 2.48109e+02 Constr. rmsd 2.91103e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5075999 vol min/aver 0.289! load imb.: force 12.7% pme mesh/force 1.142 Step Time 5076000 10152.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50520e+03 2.46204e+04 1.79404e+04 1.84354e+02 3.44604e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58559e+04 -2.42943e+03 -2.58312e+05 6.12911e+02 -1.43577e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55421e+04 -8.80344e+04 1.04607e+05 2.97293e+02 -1.58702e+02 Constr. rmsd 3.01123e-06 DD step 5076999 vol min/aver 0.281 load imb.: force 10.8% pme mesh/force 1.179 Step Time 5077000 10154.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45527e+03 2.45999e+04 1.81339e+04 1.74586e+02 3.52367e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57527e+04 -2.67153e+03 -2.58229e+05 6.25253e+02 -1.43635e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52749e+04 -8.83599e+04 1.04633e+05 2.95863e+02 1.28212e+02 Constr. rmsd 3.13301e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5077999 vol min/aver 0.289! load imb.: force 13.9% pme mesh/force 1.101 Step Time 5078000 10156.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47257e+03 2.42058e+04 1.80478e+04 1.71027e+02 3.50720e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60060e+04 -2.98742e+03 -2.58635e+05 5.75019e+02 -1.44637e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52460e+04 -8.93912e+04 1.04621e+05 2.95708e+02 -1.62487e+02 Constr. rmsd 2.97569e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5078999 vol min/aver 0.272! load imb.: force 9.5% pme mesh/force 1.126 Step Time 5079000 10158.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42413e+03 2.45130e+04 1.80791e+04 1.59604e+02 3.52506e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57724e+04 -2.08371e+03 -2.58730e+05 6.04332e+02 -1.43736e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51464e+04 -8.85896e+04 1.04730e+05 2.95175e+02 7.28142e+01 Constr. rmsd 2.97469e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5079999 vol min/aver 0.289! load imb.: force 15.2% pme mesh/force 1.117 Step Time 5080000 10160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35012e+03 2.40293e+04 1.79484e+04 1.63390e+02 3.44278e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57452e+04 -3.11130e+03 -2.57857e+05 6.19728e+02 -1.44669e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48193e+04 -8.98498e+04 1.04824e+05 2.93424e+02 -3.33529e+02 Constr. rmsd 3.04762e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5080999 vol min/aver 0.299! load imb.: force 10.6% pme mesh/force 1.126 Step Time 5081000 10162.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45471e+03 2.40507e+04 1.80373e+04 1.79893e+02 3.49423e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59555e+04 -2.75436e+03 -2.58434e+05 6.15239e+02 -1.44401e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52345e+04 -8.91663e+04 1.04718e+05 2.95647e+02 1.16310e+02 Constr. rmsd 3.05320e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5081999 vol min/aver 0.312! load imb.: force 11.5% pme mesh/force 1.102 Step Time 5082000 10164.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49276e+03 2.43552e+04 1.81770e+04 1.88555e+02 3.44119e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59208e+04 -2.33121e+03 -2.58984e+05 5.69314e+02 -1.44171e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45459e+04 -8.96249e+04 1.04892e+05 2.91961e+02 2.51354e+01 Constr. rmsd 2.91886e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5082999 vol min/aver 0.313! load imb.: force 11.8% pme mesh/force 1.181 Step Time 5083000 10166.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51600e+03 2.44497e+04 1.82100e+04 1.78966e+02 3.51255e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55793e+04 -2.31039e+03 -2.59404e+05 6.09822e+02 -1.44658e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48583e+04 -8.97999e+04 1.04954e+05 2.93633e+02 -3.34149e+01 Constr. rmsd 3.07476e-06 DD step 5083999 vol min/aver 0.286 load imb.: force 11.9% pme mesh/force 1.177 Step Time 5084000 10168.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51348e+03 2.40379e+04 1.80037e+04 1.35754e+02 3.53061e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57829e+04 -2.43550e+03 -2.58962e+05 6.35779e+02 -1.44757e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49964e+04 -8.97610e+04 1.04967e+05 2.94372e+02 -2.13116e+02 Constr. rmsd 3.11637e-06 DD step 5084999 vol min/aver 0.306 load imb.: force 10.8% pme mesh/force 1.151 Step Time 5085000 10170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44755e+03 2.45103e+04 1.79530e+04 2.39349e+02 3.48451e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58543e+04 -2.63967e+03 -2.58243e+05 5.81873e+02 -1.43812e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50940e+04 -8.87179e+04 1.04971e+05 2.94895e+02 1.01582e+01 Constr. rmsd 3.20672e-06 DD step 5085999 vol min/aver 0.321 load imb.: force 9.6% pme mesh/force 1.167 Step Time 5086000 10172.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51563e+03 2.38536e+04 1.79790e+04 1.78516e+02 3.54235e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59862e+04 -2.70067e+03 -2.58909e+05 6.17583e+02 -1.44937e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52047e+04 -8.97318e+04 1.04888e+05 2.95487e+02 1.27269e+02 Constr. rmsd 2.90918e-06 DD step 5086999 vol min/aver 0.310 load imb.: force 9.8% pme mesh/force 1.127 Step Time 5087000 10174.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60549e+03 2.43380e+04 1.79602e+04 1.40919e+02 3.49266e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56899e+04 -2.67862e+03 -2.58522e+05 6.12297e+02 -1.44361e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55924e+04 -8.87683e+04 1.04853e+05 2.97562e+02 -1.88008e+02 Constr. rmsd 2.93313e-06 DD step 5087999 vol min/aver 0.306 load imb.: force 11.9% pme mesh/force 1.118 Step Time 5088000 10176.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49501e+03 2.46582e+04 1.81393e+04 1.53649e+02 3.46558e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59812e+04 -2.64682e+03 -2.58494e+05 6.09517e+02 -1.43639e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56109e+04 -8.80279e+04 1.04918e+05 2.97662e+02 -1.09226e+02 Constr. rmsd 3.00452e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5088999 vol min/aver 0.296! load imb.: force 9.7% pme mesh/force 1.175 Step Time 5089000 10178.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38771e+03 2.44584e+04 1.79935e+04 1.81926e+02 3.42719e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59290e+04 -3.01596e+03 -2.58272e+05 6.50373e+02 -1.44260e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60730e+04 -8.81868e+04 1.05109e+05 3.00135e+02 -3.10599e+02 Constr. rmsd 3.01627e-06 DD step 5089999 vol min/aver 0.311 load imb.: force 9.6% pme mesh/force 1.100 Step Time 5090000 10180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42358e+03 2.43273e+04 1.80876e+04 1.73819e+02 3.57225e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60109e+04 -2.90523e+03 -2.57797e+05 6.39709e+02 -1.43467e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51817e+04 -8.82854e+04 1.05100e+05 2.95364e+02 4.09886e+02 Constr. rmsd 2.97181e-06 DD step 5090999 vol min/aver 0.295 load imb.: force 11.8% pme mesh/force 1.085 Step Time 5091000 10182.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45618e+03 2.40276e+04 1.81137e+04 1.99084e+02 3.51908e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60988e+04 -2.03197e+03 -2.59046e+05 6.08865e+02 -1.44055e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50013e+04 -8.90535e+04 1.05174e+05 2.94399e+02 2.32181e+02 Constr. rmsd 3.05047e-06 DD step 5091999 vol min/aver 0.288 load imb.: force 13.0% pme mesh/force 1.107 Step Time 5092000 10184.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44897e+03 2.42894e+04 1.78329e+04 1.80944e+02 3.50869e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60478e+04 -1.96258e+03 -2.59777e+05 6.22626e+02 -1.44808e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47036e+04 -9.01042e+04 1.05193e+05 2.92805e+02 4.80466e+01 Constr. rmsd 2.99751e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5092999 vol min/aver 0.295! load imb.: force 15.1% pme mesh/force 1.134 Step Time 5093000 10186.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23598e+03 2.44843e+04 1.79198e+04 1.82339e+02 3.57530e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58215e+04 -2.69321e+03 -2.59010e+05 6.18035e+02 -1.44866e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53211e+04 -8.95446e+04 1.05148e+05 2.96111e+02 2.03330e+02 Constr. rmsd 3.04248e-06 DD step 5093999 vol min/aver 0.309 load imb.: force 10.3% pme mesh/force 1.144 Step Time 5094000 10188.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51644e+03 2.45319e+04 1.80266e+04 1.70066e+02 3.49629e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57051e+04 -2.52720e+03 -2.58618e+05 6.30564e+02 -1.44069e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46321e+04 -8.94365e+04 1.05311e+05 2.92423e+02 -4.49112e+02 Constr. rmsd 2.95773e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5094999 vol min/aver 0.320! load imb.: force 10.6% pme mesh/force 1.123 Step Time 5095000 10190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52896e+03 2.45175e+04 1.79784e+04 2.05722e+02 3.53210e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58268e+04 -2.00161e+03 -2.58914e+05 6.42401e+02 -1.43684e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49923e+04 -8.86916e+04 1.05365e+05 2.94350e+02 1.23425e+02 Constr. rmsd 3.14410e-06 DD step 5095999 vol min/aver 0.315 load imb.: force 10.4% pme mesh/force 1.101 Step Time 5096000 10192.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58855e+03 2.44203e+04 1.80372e+04 2.01219e+02 3.57434e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59450e+04 -2.07456e+03 -2.59376e+05 6.52276e+02 -1.44032e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52655e+04 -8.87662e+04 1.05462e+05 2.95813e+02 8.49146e+01 Constr. rmsd 2.96332e-06 DD step 5096999 vol min/aver 0.320 load imb.: force 8.1% pme mesh/force 1.128 Step Time 5097000 10194.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45495e+03 2.45036e+04 1.79230e+04 1.69884e+02 3.47211e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61812e+04 -2.51783e+03 -2.59504e+05 6.43295e+02 -1.44674e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52829e+04 -8.93911e+04 1.05537e+05 2.95906e+02 8.56101e+01 Constr. rmsd 2.97893e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5097999 vol min/aver 0.300! load imb.: force 9.7% pme mesh/force 1.143 Step Time 5098000 10196.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59961e+03 2.46149e+04 1.77502e+04 1.89019e+02 3.29141e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58943e+04 -2.46339e+03 -2.59555e+05 5.91759e+02 -1.45087e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50302e+04 -9.00566e+04 1.05530e+05 2.94553e+02 -6.93520e+02 Constr. rmsd 3.00745e-06 DD step 5098999 vol min/aver 0.328 load imb.: force 22.5% pme mesh/force 1.088 Step Time 5099000 10198.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52008e+03 2.43646e+04 1.78893e+04 1.79601e+02 3.44317e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59001e+04 -2.84355e+03 -2.58844e+05 6.46307e+02 -1.44744e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49085e+04 -8.98355e+04 1.05481e+05 2.93902e+02 -4.48848e+02 Constr. rmsd 3.07629e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5099999 vol min/aver 0.321! load imb.: force 10.9% pme mesh/force 1.098 Step Time 5100000 10200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45770e+03 2.42451e+04 1.78834e+04 1.91304e+02 3.49074e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60402e+04 -2.16370e+03 -2.60179e+05 6.19238e+02 -1.45415e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55556e+04 -8.98597e+04 1.05730e+05 2.97365e+02 4.24782e+01 Constr. rmsd 2.96229e-06 DD step 5100999 vol min/aver 0.316 load imb.: force 11.9% pme mesh/force 1.113 Step Time 5101000 10202.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60583e+03 2.46004e+04 1.79746e+04 1.89116e+02 3.42426e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59430e+04 -2.66864e+03 -2.59155e+05 6.27846e+02 -1.44459e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50255e+04 -8.94334e+04 1.05714e+05 2.94528e+02 -2.77523e+02 Constr. rmsd 3.08434e-06 DD step 5101999 vol min/aver 0.322 load imb.: force 10.2% pme mesh/force 1.125 Step Time 5102000 10204.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57940e+03 2.43310e+04 1.79328e+04 1.79925e+02 3.53688e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59106e+04 -1.82709e+03 -2.59188e+05 6.30722e+02 -1.43914e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49455e+04 -8.89686e+04 1.05780e+05 2.94100e+02 6.95749e+02 Constr. rmsd 3.00390e-06 DD step 5102999 vol min/aver 0.316 load imb.: force 15.0% pme mesh/force 1.124 Step Time 5103000 10206.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53672e+03 2.43114e+04 1.79424e+04 1.72443e+02 3.43850e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58652e+04 -2.79053e+03 -2.58989e+05 6.26271e+02 -1.44887e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52270e+04 -8.96596e+04 1.05756e+05 2.95607e+02 3.34107e+01 Constr. rmsd 2.94925e-06 DD step 5103999 vol min/aver 0.307 load imb.: force 13.6% pme mesh/force 1.128 Step Time 5104000 10208.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45371e+03 2.41065e+04 1.80581e+04 1.91238e+02 3.42978e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60405e+04 -2.31098e+03 -2.59550e+05 6.23583e+02 -1.44958e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55329e+04 -8.94251e+04 1.05806e+05 2.97244e+02 1.12723e+02 Constr. rmsd 3.10568e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5104999 vol min/aver 0.301! load imb.: force 9.0% pme mesh/force 1.109 Step Time 5105000 10210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45631e+03 2.46369e+04 1.80428e+04 1.85374e+02 3.39169e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57955e+04 -2.42067e+03 -2.59056e+05 6.08591e+02 -1.44360e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54877e+04 -8.88721e+04 1.05763e+05 2.97002e+02 1.29827e+02 Constr. rmsd 2.96195e-06 DD step 5105999 vol min/aver 0.311 load imb.: force 12.4% pme mesh/force 1.109 Step Time 5106000 10212.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55020e+03 2.43452e+04 1.80948e+04 1.54001e+02 3.52938e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57298e+04 -2.15404e+03 -2.58758e+05 5.77000e+02 -1.43932e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54353e+04 -8.84968e+04 1.05866e+05 2.96722e+02 -6.47755e+01 Constr. rmsd 3.00059e-06 DD step 5106999 vol min/aver 0.331 load imb.: force 11.4% pme mesh/force 1.122 Step Time 5107000 10214.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48312e+03 2.45492e+04 1.79577e+04 1.55327e+02 3.47456e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55549e+04 -1.95657e+03 -2.58784e+05 6.36596e+02 -1.43929e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47958e+04 -8.91336e+04 1.05776e+05 2.93299e+02 5.42580e+02 Constr. rmsd 3.06037e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5107999 vol min/aver 0.326! load imb.: force 10.3% pme mesh/force 1.171 Step Time 5108000 10216.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44195e+03 2.41904e+04 1.79296e+04 1.96611e+02 3.61812e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60083e+04 -2.52249e+03 -2.58747e+05 6.05315e+02 -1.44279e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49596e+04 -8.93195e+04 1.05844e+05 2.94175e+02 5.86218e+02 Constr. rmsd 3.01219e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5108999 vol min/aver 0.323! load imb.: force 14.8% pme mesh/force 1.094 Step Time 5109000 10218.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59015e+03 2.44693e+04 1.79618e+04 1.77241e+02 3.58788e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60920e+04 -2.49876e+03 -2.58927e+05 5.84543e+02 -1.43962e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52907e+04 -8.86717e+04 1.05914e+05 2.95947e+02 7.24994e+02 Constr. rmsd 2.95644e-06 DD step 5109999 vol min/aver 0.332 load imb.: force 9.4% pme mesh/force 1.149 Step Time 5110000 10220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45194e+03 2.43626e+04 1.80687e+04 1.86784e+02 3.40801e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57279e+04 -2.44083e+03 -2.58107e+05 6.16121e+02 -1.43726e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53372e+04 -8.83886e+04 1.05869e+05 2.96196e+02 -1.18461e+02 Constr. rmsd 3.01071e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5110999 vol min/aver 0.332! load imb.: force 9.0% pme mesh/force 1.185 Step Time 5111000 10222.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42160e+03 2.45761e+04 1.80928e+04 1.99551e+02 3.45493e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59315e+04 -2.86333e+03 -2.57529e+05 6.31340e+02 -1.43085e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60047e+04 -8.70798e+04 1.05888e+05 2.99770e+02 2.34239e+02 Constr. rmsd 3.10056e-06 DD step 5111999 vol min/aver 0.321 load imb.: force 9.5% pme mesh/force 1.204 Step Time 5112000 10224.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56259e+03 2.43605e+04 1.79143e+04 1.93183e+02 3.45441e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59304e+04 -3.02004e+03 -2.57589e+05 6.26596e+02 -1.43567e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49182e+04 -8.86486e+04 1.05979e+05 2.93954e+02 -3.73373e+02 Constr. rmsd 2.98155e-06 DD step 5112999 vol min/aver 0.314 load imb.: force 11.4% pme mesh/force 1.125 Step Time 5113000 10226.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39633e+03 2.40913e+04 1.79723e+04 2.01681e+02 3.41351e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57697e+04 -2.81355e+03 -2.58574e+05 6.65714e+02 -1.44877e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58141e+04 -8.90632e+04 1.06014e+05 2.98749e+02 -2.34740e+02 Constr. rmsd 3.12400e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5113999 vol min/aver 0.316! load imb.: force 12.7% pme mesh/force 1.123 Step Time 5114000 10228.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46101e+03 2.39008e+04 1.79672e+04 2.03755e+02 3.35382e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58853e+04 -2.87250e+03 -2.59012e+05 6.12037e+02 -1.45500e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51103e+04 -9.03902e+04 1.05960e+05 2.94982e+02 -9.63063e+02 Constr. rmsd 2.88155e-06 DD step 5114999 vol min/aver 0.321 load imb.: force 12.1% pme mesh/force 1.102 Step Time 5115000 10230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40606e+03 2.42488e+04 1.79561e+04 1.76448e+02 3.51272e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60328e+04 -2.31674e+03 -2.59779e+05 5.81397e+02 -1.45181e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51436e+04 -9.00374e+04 1.06097e+05 2.95160e+02 3.51525e+00 Constr. rmsd 3.02488e-06 DD step 5115999 vol min/aver 0.331 load imb.: force 11.1% pme mesh/force 1.120 Step Time 5116000 10232.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34118e+03 2.43412e+04 1.78500e+04 2.03750e+02 3.45654e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60703e+04 -2.02367e+03 -2.59808e+05 6.10778e+02 -1.44958e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46523e+04 -9.03060e+04 1.06110e+05 2.92531e+02 -3.44777e+01 Constr. rmsd 2.91354e-06 DD step 5116999 vol min/aver 0.331 load imb.: force 11.4% pme mesh/force 1.114 Step Time 5117000 10234.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56840e+03 2.42183e+04 1.80873e+04 1.69134e+02 3.43970e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56929e+04 -2.57794e+03 -2.58292e+05 6.31107e+02 -1.44063e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57674e+04 -8.82958e+04 1.06068e+05 2.98499e+02 -2.31976e+02 Constr. rmsd 2.95920e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5117999 vol min/aver 0.344! load imb.: force 11.6% pme mesh/force 1.108 Step Time 5118000 10236.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60907e+03 2.45312e+04 1.80125e+04 2.34616e+02 3.61433e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59308e+04 -2.46233e+03 -2.58239e+05 6.56213e+02 -1.43112e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53447e+04 -8.77676e+04 1.06087e+05 2.96236e+02 -1.91725e+01 Constr. rmsd 3.08873e-06 DD step 5118999 vol min/aver 0.314 load imb.: force 11.2% pme mesh/force 1.102 Step Time 5119000 10238.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53288e+03 2.40568e+04 1.81723e+04 2.20370e+02 3.41546e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57552e+04 -2.64248e+03 -2.57919e+05 6.63145e+02 -1.43746e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51926e+04 -8.85530e+04 1.06136e+05 2.95422e+02 3.33139e+02 Constr. rmsd 2.95542e-06 DD step 5119999 vol min/aver 0.341 load imb.: force 9.3% pme mesh/force 1.115 Step Time 5120000 10240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56837e+03 2.43714e+04 1.80107e+04 1.85762e+02 3.38079e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58304e+04 -2.15118e+03 -2.58560e+05 6.66824e+02 -1.43697e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55091e+04 -8.81880e+04 1.06139e+05 2.97117e+02 -8.95415e+01 Constr. rmsd 3.02540e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5120999 vol min/aver 0.322! load imb.: force 13.5% pme mesh/force 1.072 Step Time 5121000 10242.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60129e+03 2.42287e+04 1.79521e+04 1.93553e+02 3.42151e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60836e+04 -2.10736e+03 -2.58840e+05 5.96553e+02 -1.43870e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55452e+04 -8.83248e+04 1.06161e+05 2.97310e+02 1.18360e+02 Constr. rmsd 2.98173e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 5121999 vol min/aver 0.354! load imb.: force 9.4% pme mesh/force 1.133 Step Time 5122000 10244.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59365e+03 2.45916e+04 1.79774e+04 2.03130e+02 3.40570e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58881e+04 -2.67477e+03 -2.58482e+05 6.55751e+02 -1.43841e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56206e+04 -8.82202e+04 1.06378e+05 2.97714e+02 -1.97427e+02 Constr. rmsd 2.99128e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5122999 vol min/aver 0.320! load imb.: force 18.0% pme mesh/force 1.118 Step Time 5123000 10246.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55992e+03 2.45965e+04 1.79630e+04 1.80395e+02 3.47537e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60584e+04 -2.56282e+03 -2.58174e+05 6.15458e+02 -1.43288e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51021e+04 -8.81854e+04 1.06417e+05 2.94938e+02 -7.67557e+01 Constr. rmsd 3.03989e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5123999 vol min/aver 0.332! load imb.: force 13.8% pme mesh/force 1.131 Step Time 5124000 10248.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49481e+03 2.45558e+04 1.82362e+04 2.06124e+02 3.50696e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57606e+04 -2.21557e+03 -2.58646e+05 6.21585e+02 -1.43479e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54107e+04 -8.80688e+04 1.06430e+05 2.96590e+02 3.63764e+02 Constr. rmsd 2.96230e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5124999 vol min/aver 0.333! load imb.: force 10.4% pme mesh/force 1.127 Step Time 5125000 10250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51860e+03 2.46560e+04 1.80527e+04 1.85946e+02 3.50717e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59831e+04 -2.17758e+03 -2.58660e+05 6.63619e+02 -1.43270e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54676e+04 -8.78027e+04 1.06516e+05 2.96895e+02 6.05003e+02 Constr. rmsd 2.97078e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5125999 vol min/aver 0.326! load imb.: force 10.5% pme mesh/force 1.125 Step Time 5126000 10252.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58578e+03 2.43874e+04 1.80289e+04 1.82763e+02 3.45710e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59864e+04 -2.06140e+03 -2.58310e+05 6.23320e+02 -1.43120e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55210e+04 -8.75988e+04 1.06576e+05 2.97180e+02 6.48325e+01 Constr. rmsd 2.92211e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5126999 vol min/aver 0.320! load imb.: force 9.6% pme mesh/force 1.144 Step Time 5127000 10254.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57309e+03 2.43816e+04 1.80843e+04 1.69786e+02 3.54823e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59701e+04 -2.19746e+03 -2.58361e+05 6.18518e+02 -1.43213e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46731e+04 -8.85398e+04 1.06689e+05 2.92642e+02 3.81117e+02 Constr. rmsd 3.01090e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5127999 vol min/aver 0.310! load imb.: force 11.5% pme mesh/force 1.087 Step Time 5128000 10256.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56005e+03 2.42038e+04 1.80677e+04 2.09549e+02 3.45384e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56913e+04 -2.24536e+03 -2.58933e+05 6.39391e+02 -1.44353e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59562e+04 -8.83964e+04 1.06720e+05 2.99510e+02 2.40077e+02 Constr. rmsd 3.09767e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5128999 vol min/aver 0.310! load imb.: force 8.9% pme mesh/force 1.123 Step Time 5129000 10258.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54966e+03 2.44347e+04 1.82501e+04 1.87034e+02 3.51590e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58286e+04 -2.16502e+03 -2.58795e+05 5.94211e+02 -1.43600e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50704e+04 -8.85293e+04 1.06639e+05 2.94768e+02 -3.65433e+02 Constr. rmsd 2.97939e-06 DD step 5129999 vol min/aver 0.307 load imb.: force 10.0% pme mesh/force 1.109 Step Time 5130000 10260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59460e+03 2.41724e+04 1.81156e+04 1.84887e+02 3.49303e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58717e+04 -2.26927e+03 -2.58860e+05 5.92012e+02 -1.44105e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59191e+04 -8.81861e+04 1.06614e+05 2.99311e+02 2.19322e+02 Constr. rmsd 2.99120e-06 DD step 5130999 vol min/aver 0.319 load imb.: force 11.2% pme mesh/force 1.140 Step Time 5131000 10262.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51050e+03 2.43641e+04 1.81008e+04 1.76703e+02 3.32554e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54881e+04 -1.65823e+03 -2.59259e+05 6.06016e+02 -1.44345e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50217e+04 -8.93234e+04 1.06713e+05 2.94508e+02 -9.00707e+01 Constr. rmsd 2.91659e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5131999 vol min/aver 0.310! load imb.: force 9.6% pme mesh/force 1.065 Step Time 5132000 10264.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49038e+03 2.39035e+04 1.80160e+04 1.89434e+02 3.51335e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60331e+04 -2.58390e+03 -2.59079e+05 6.19744e+02 -1.44898e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51231e+04 -8.97744e+04 1.06749e+05 2.95050e+02 -1.79047e+02 Constr. rmsd 3.05369e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5132999 vol min/aver 0.286! load imb.: force 12.1% pme mesh/force 1.168 Step Time 5133000 10266.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27155e+03 2.44417e+04 1.81319e+04 1.89044e+02 3.41034e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59560e+04 -2.40766e+03 -2.59071e+05 6.44188e+02 -1.44434e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51165e+04 -8.93170e+04 1.06729e+05 2.95015e+02 3.03828e+02 Constr. rmsd 3.00645e-06 DD step 5133999 vol min/aver 0.294 load imb.: force 9.2% pme mesh/force 1.154 Step Time 5134000 10268.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54365e+03 2.41995e+04 1.79208e+04 1.80929e+02 3.43744e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57048e+04 -3.10618e+03 -2.58465e+05 6.17476e+02 -1.44966e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53388e+04 -8.96275e+04 1.06834e+05 2.96205e+02 1.82591e+02 Constr. rmsd 2.86961e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5134999 vol min/aver 0.292! load imb.: force 9.1% pme mesh/force 1.127 Step Time 5135000 10270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52777e+03 2.42904e+04 1.80119e+04 1.90369e+02 3.35209e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53610e+04 -2.43790e+03 -2.58452e+05 6.03558e+02 -1.44553e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49775e+04 -8.95751e+04 1.06689e+05 2.94271e+02 -2.92249e+02 Constr. rmsd 3.07336e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5135999 vol min/aver 0.298! load imb.: force 11.2% pme mesh/force 1.147 Step Time 5136000 10272.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50798e+03 2.41807e+04 1.79902e+04 1.89255e+02 3.48196e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57237e+04 -2.64035e+03 -2.58150e+05 6.44065e+02 -1.44072e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47484e+04 -8.93240e+04 1.06862e+05 2.93045e+02 3.97523e+02 Constr. rmsd 3.06432e-06 DD step 5136999 vol min/aver 0.291 load imb.: force 11.7% pme mesh/force 1.115 Step Time 5137000 10274.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53141e+03 2.43700e+04 1.80655e+04 1.55913e+02 3.42148e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57001e+04 -2.30843e+03 -2.58905e+05 6.36251e+02 -1.44333e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55462e+04 -8.87867e+04 1.07001e+05 2.97315e+02 7.64628e+01 Constr. rmsd 2.97706e-06 DD step 5137999 vol min/aver 0.299 load imb.: force 9.3% pme mesh/force 1.150 Step Time 5138000 10276.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53759e+03 2.38353e+04 1.81352e+04 1.73073e+02 3.48316e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59200e+04 -2.95856e+03 -2.59110e+05 6.57086e+02 -1.45327e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48273e+04 -9.04995e+04 1.06867e+05 2.93467e+02 -5.55961e+02 Constr. rmsd 3.03194e-06 DD step 5138999 vol min/aver 0.281 load imb.: force 11.5% pme mesh/force 1.123 Step Time 5139000 10278.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40853e+03 2.42795e+04 1.80487e+04 1.69566e+02 3.51630e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57483e+04 -1.98932e+03 -2.59081e+05 6.14420e+02 -1.44285e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51891e+04 -8.90955e+04 1.06828e+05 2.95404e+02 6.11903e+01 Constr. rmsd 3.01115e-06 DD step 5139999 vol min/aver 0.283 load imb.: force 11.2% pme mesh/force 1.100 Step Time 5140000 10280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28544e+03 2.42805e+04 1.81120e+04 1.98306e+02 3.48238e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57407e+04 -2.28761e+03 -2.58762e+05 6.47285e+02 -1.44303e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45834e+04 -8.97196e+04 1.06882e+05 2.92162e+02 1.65978e+02 Constr. rmsd 3.03061e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5140999 vol min/aver 0.286! load imb.: force 12.4% pme mesh/force 1.111 Step Time 5141000 10282.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41561e+03 2.41988e+04 1.81863e+04 1.67074e+02 3.49821e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58051e+04 -2.04801e+03 -2.59674e+05 5.83841e+02 -1.44867e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48487e+04 -9.00187e+04 1.07147e+05 2.93582e+02 2.04727e+02 Constr. rmsd 2.99195e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5141999 vol min/aver 0.281! load imb.: force 11.7% pme mesh/force 1.095 Step Time 5142000 10284.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37417e+03 2.39723e+04 1.81711e+04 1.84362e+02 3.48543e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56897e+04 -2.49417e+03 -2.59809e+05 6.62734e+02 -1.45763e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45032e+04 -9.12599e+04 1.07278e+05 2.91733e+02 3.24373e+02 Constr. rmsd 2.97500e-06 DD step 5142999 vol min/aver 0.316 load imb.: force 9.3% pme mesh/force 1.096 Step Time 5143000 10286.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38371e+03 2.42413e+04 1.81754e+04 1.62256e+02 3.35622e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56044e+04 -1.73328e+03 -2.60112e+05 6.32892e+02 -1.45289e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46739e+04 -9.06152e+04 1.07252e+05 2.92646e+02 -1.54621e+01 Constr. rmsd 3.08840e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5143999 vol min/aver 0.291! load imb.: force 10.1% pme mesh/force 1.094 Step Time 5144000 10288.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35686e+03 2.45455e+04 1.81485e+04 2.00206e+02 3.49454e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57588e+04 -2.02760e+03 -2.59279e+05 5.92973e+02 -1.44210e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45208e+04 -8.96887e+04 1.07198e+05 2.91827e+02 1.58295e+02 Constr. rmsd 2.91851e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5144999 vol min/aver 0.309! load imb.: force 9.0% pme mesh/force 1.117 Step Time 5145000 10290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37862e+03 2.43919e+04 1.81840e+04 1.92764e+02 3.53262e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56566e+04 -2.19166e+03 -2.58918e+05 6.75171e+02 -1.44098e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52340e+04 -8.88636e+04 1.07035e+05 2.95644e+02 -5.02747e+02 Constr. rmsd 3.03731e-06 DD step 5145999 vol min/aver 0.312 load imb.: force 8.9% pme mesh/force 1.127 Step Time 5146000 10292.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56049e+03 2.42225e+04 1.79949e+04 1.65097e+02 3.42335e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58512e+04 -2.70997e+03 -2.58848e+05 6.36470e+02 -1.44704e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53218e+04 -8.93822e+04 1.07137e+05 2.96114e+02 -2.10737e+02 Constr. rmsd 3.10028e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5146999 vol min/aver 0.308! load imb.: force 12.7% pme mesh/force 1.072 Step Time 5147000 10294.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67734e+03 2.44083e+04 1.79882e+04 1.73249e+02 3.53435e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58050e+04 -2.66682e+03 -2.58696e+05 6.49464e+02 -1.44127e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59138e+04 -8.82127e+04 1.07228e+05 2.99283e+02 -6.82868e+02 Constr. rmsd 3.13774e-06 DD step 5147999 vol min/aver 0.294 load imb.: force 10.2% pme mesh/force 1.115 Step Time 5148000 10296.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47858e+03 2.40525e+04 1.82518e+04 1.74572e+02 3.47486e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56055e+04 -1.84174e+03 -2.58709e+05 6.16270e+02 -1.43897e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53202e+04 -8.85768e+04 1.07163e+05 2.96106e+02 -8.06626e+01 Constr. rmsd 2.93529e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5148999 vol min/aver 0.313! load imb.: force 8.2% pme mesh/force 1.102 Step Time 5149000 10298.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45246e+03 2.44065e+04 1.80770e+04 1.82173e+02 3.48092e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56890e+04 -1.95621e+03 -2.59386e+05 6.31520e+02 -1.44423e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45627e+04 -8.98599e+04 1.07085e+05 2.92051e+02 -5.38256e+01 Constr. rmsd 3.08203e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5149999 vol min/aver 0.311! load imb.: force 14.7% pme mesh/force 1.098 Step Time 5150000 10300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37450e+03 2.45525e+04 1.78634e+04 2.05841e+02 3.38248e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57167e+04 -1.85336e+03 -2.58888e+05 6.45809e+02 -1.44000e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46969e+04 -8.93034e+04 1.07087e+05 2.92769e+02 -4.53230e+02 Constr. rmsd 2.86073e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5150999 vol min/aver 0.280! load imb.: force 11.7% pme mesh/force 1.118 Step Time 5151000 10302.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51819e+03 2.40960e+04 1.81026e+04 1.91414e+02 3.45336e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57240e+04 -1.50465e+03 -2.59663e+05 6.57688e+02 -1.44424e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46879e+04 -8.97361e+04 1.07223e+05 2.92721e+02 -9.37083e+01 Constr. rmsd 2.93869e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5151999 vol min/aver 0.275! load imb.: force 9.4% pme mesh/force 1.091 Step Time 5152000 10304.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49825e+03 2.40240e+04 1.78543e+04 2.08279e+02 3.39709e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57279e+04 -2.12450e+03 -2.59403e+05 6.25369e+02 -1.45193e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54927e+04 -8.97000e+04 1.07226e+05 2.97029e+02 -3.14865e+02 Constr. rmsd 2.95287e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5152999 vol min/aver 0.260! load imb.: force 10.4% pme mesh/force 1.097 Step Time 5153000 10306.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52212e+03 2.46778e+04 1.81588e+04 2.13210e+02 3.49461e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57063e+04 -2.43604e+03 -2.58163e+05 6.17909e+02 -1.43208e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53920e+04 -8.78163e+04 1.07442e+05 2.96490e+02 -1.02238e+02 Constr. rmsd 2.86523e-06 DD step 5153999 vol min/aver 0.264 load imb.: force 15.9% pme mesh/force 1.069 Step Time 5154000 10308.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38463e+03 2.43680e+04 1.82251e+04 1.66644e+02 3.53735e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56685e+04 -1.74612e+03 -2.58921e+05 5.96985e+02 -1.43720e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49821e+04 -8.87375e+04 1.07407e+05 2.94296e+02 2.65843e+02 Constr. rmsd 2.95985e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5154999 vol min/aver 0.286! load imb.: force 10.4% pme mesh/force 1.104 Step Time 5155000 10310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37750e+03 2.40637e+04 1.81424e+04 1.97454e+02 3.51046e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56472e+04 -1.72272e+03 -2.59338e+05 6.19444e+02 -1.44502e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47994e+04 -8.97028e+04 1.07492e+05 2.93318e+02 7.53034e+01 Constr. rmsd 2.95972e-06 DD step 5155999 vol min/aver 0.304 load imb.: force 11.3% pme mesh/force 1.080 Step Time 5156000 10312.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42587e+03 2.43490e+04 1.80632e+04 1.83768e+02 3.44813e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58593e+04 -1.79887e+03 -2.58979e+05 5.85905e+02 -1.43863e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48987e+04 -8.89640e+04 1.07474e+05 2.93850e+02 1.00736e+01 Constr. rmsd 2.86975e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5156999 vol min/aver 0.311! load imb.: force 9.2% pme mesh/force 1.124 Step Time 5157000 10314.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39079e+03 2.43635e+04 1.81089e+04 1.65404e+02 3.43089e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56222e+04 -2.16505e+03 -2.59546e+05 6.15891e+02 -1.45014e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47680e+04 -9.02458e+04 1.07651e+05 2.93150e+02 -8.56833e+01 Constr. rmsd 2.84636e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5157999 vol min/aver 0.312! load imb.: force 11.0% pme mesh/force 1.089 Step Time 5158000 10316.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53881e+03 2.39220e+04 1.81720e+04 2.21708e+02 3.46028e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55011e+04 -2.33164e+03 -2.58547e+05 6.20129e+02 -1.44443e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50011e+04 -8.94419e+04 1.07665e+05 2.94398e+02 1.86904e+01 Constr. rmsd 3.15934e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5158999 vol min/aver 0.327! load imb.: force 11.2% pme mesh/force 1.074 Step Time 5159000 10318.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39603e+03 2.40237e+04 1.79965e+04 1.60327e+02 3.39934e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55378e+04 -2.10647e+03 -2.58475e+05 6.15902e+02 -1.44452e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52436e+04 -8.92080e+04 1.07541e+05 2.95695e+02 -3.67878e+01 Constr. rmsd 3.09902e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5159999 vol min/aver 0.316! load imb.: force 10.6% pme mesh/force 1.093 Step Time 5160000 10320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51791e+03 2.44887e+04 1.80583e+04 1.75669e+02 3.45448e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57079e+04 -2.05048e+03 -2.58842e+05 5.64367e+02 -1.43926e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51675e+04 -8.87580e+04 1.07732e+05 2.95288e+02 5.13632e+02 Constr. rmsd 2.94592e-06 DD step 5160999 vol min/aver 0.334 load imb.: force 10.0% pme mesh/force 1.088 Step Time 5161000 10322.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40897e+03 2.38799e+04 1.80862e+04 1.99725e+02 3.47895e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57996e+04 -2.00279e+03 -2.59576e+05 5.90557e+02 -1.45135e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53916e+04 -8.97432e+04 1.07887e+05 2.96487e+02 1.73101e+02 Constr. rmsd 2.93571e-06 DD step 5161999 vol min/aver 0.325 load imb.: force 13.2% pme mesh/force 1.056 Step Time 5162000 10324.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44833e+03 2.42733e+04 1.80764e+04 1.67292e+02 3.58744e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60136e+04 -1.98733e+03 -2.59542e+05 5.91799e+02 -1.44371e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57084e+04 -8.86624e+04 1.07963e+05 2.98184e+02 2.53857e+02 Constr. rmsd 2.99769e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5162999 vol min/aver 0.342! load imb.: force 11.1% pme mesh/force 1.106 Step Time 5163000 10326.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34492e+03 2.41609e+04 1.79980e+04 1.44841e+02 3.39363e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57752e+04 -1.83665e+03 -2.59584e+05 6.03479e+02 -1.45000e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51908e+04 -8.98089e+04 1.07915e+05 2.95413e+02 1.36142e+02 Constr. rmsd 3.04174e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5163999 vol min/aver 0.345! load imb.: force 10.0% pme mesh/force 1.098 Step Time 5164000 10328.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47478e+03 2.44562e+04 1.78415e+04 2.28720e+02 3.47622e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56782e+04 -2.02771e+03 -2.59819e+05 5.97205e+02 -1.45094e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61070e+04 -8.89873e+04 1.07919e+05 3.00317e+02 2.97711e+02 Constr. rmsd 3.26621e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5164999 vol min/aver 0.327! load imb.: force 7.6% pme mesh/force 1.108 Step Time 5165000 10330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39135e+03 2.44531e+04 1.82596e+04 1.89304e+02 3.48370e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58001e+04 -2.42468e+03 -2.59403e+05 6.01317e+02 -1.44650e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52998e+04 -8.93498e+04 1.08003e+05 2.95996e+02 2.03521e+02 Constr. rmsd 3.00071e-06 DD step 5165999 vol min/aver 0.308 load imb.: force 9.5% pme mesh/force 1.115 Step Time 5166000 10332.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64364e+03 2.41345e+04 1.81478e+04 2.08729e+02 3.42189e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58256e+04 -1.93393e+03 -2.59436e+05 6.19723e+02 -1.44368e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59450e+04 -8.84230e+04 1.08062e+05 2.99450e+02 -3.27133e+02 Constr. rmsd 2.93355e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5166999 vol min/aver 0.297! load imb.: force 8.2% pme mesh/force 1.095 Step Time 5167000 10334.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34123e+03 2.41530e+04 1.81615e+04 1.62839e+02 3.48062e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59024e+04 -1.85793e+03 -2.59617e+05 6.26275e+02 -1.44647e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44246e+04 -9.02228e+04 1.08153e+05 2.91312e+02 2.12602e+02 Constr. rmsd 2.84426e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5167999 vol min/aver 0.317! load imb.: force 10.2% pme mesh/force 1.078 Step Time 5168000 10336.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57716e+03 2.34860e+04 1.78511e+04 1.79721e+02 3.40856e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62385e+04 -1.88576e+03 -2.60448e+05 6.24686e+02 -1.45968e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44746e+04 -9.14938e+04 1.08118e+05 2.91580e+02 -3.40461e+02 Constr. rmsd 3.09273e-06 DD step 5168999 vol min/aver 0.305 load imb.: force 11.1% pme mesh/force 1.129 Step Time 5169000 10338.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37490e+03 2.44085e+04 1.81643e+04 1.98575e+02 3.48161e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56049e+04 -2.41518e+03 -2.59208e+05 6.09773e+02 -1.44781e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47085e+04 -9.00722e+04 1.08240e+05 2.92832e+02 4.84118e+01 Constr. rmsd 3.06685e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5169999 vol min/aver 0.300! load imb.: force 14.2% pme mesh/force 1.118 Step Time 5170000 10340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53296e+03 2.37915e+04 1.81417e+04 2.04013e+02 3.52516e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58069e+04 -2.63012e+03 -2.58264e+05 5.80829e+02 -1.44311e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53616e+04 -8.89498e+04 1.08149e+05 2.96327e+02 -8.65546e+01 Constr. rmsd 2.93092e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5170999 vol min/aver 0.301! load imb.: force 12.8% pme mesh/force 1.057 Step Time 5171000 10342.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42233e+03 2.38725e+04 1.82217e+04 1.69018e+02 3.50521e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58929e+04 -2.56359e+03 -2.59155e+05 6.02169e+02 -1.45033e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55781e+04 -8.94551e+04 1.08182e+05 2.97486e+02 -2.55450e+02 Constr. rmsd 2.94011e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 5171999 vol min/aver 0.320! load imb.: force 13.7% pme mesh/force 1.091 Step Time 5172000 10344.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51801e+03 2.43805e+04 1.83210e+04 1.50510e+02 3.53364e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58547e+04 -1.67888e+03 -2.59208e+05 6.03936e+02 -1.43525e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60706e+04 -8.74545e+04 1.08201e+05 3.00122e+02 4.32534e+02 Constr. rmsd 3.01251e-06 DD step 5172999 vol min/aver 0.318 load imb.: force 12.1% pme mesh/force 1.115 Step Time 5173000 10346.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48968e+03 2.42282e+04 1.83023e+04 1.93072e+02 3.47649e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57326e+04 -2.41767e+03 -2.58805e+05 6.02770e+02 -1.44198e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57009e+04 -8.84970e+04 1.08214e+05 2.98143e+02 -1.45519e+02 Constr. rmsd 3.00315e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5173999 vol min/aver 0.331! load imb.: force 13.4% pme mesh/force 1.127 Step Time 5174000 10348.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40196e+03 2.42088e+04 1.82447e+04 1.98557e+02 3.48871e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57956e+04 -1.90746e+03 -2.58638e+05 6.47845e+02 -1.43559e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52253e+04 -8.83338e+04 1.08300e+05 2.95597e+02 2.57824e+02 Constr. rmsd 2.97622e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5174999 vol min/aver 0.318! load imb.: force 10.9% pme mesh/force 1.110 Step Time 5175000 10350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36976e+03 2.45053e+04 1.82099e+04 1.61077e+02 3.57260e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59818e+04 -2.21991e+03 -2.59079e+05 5.96634e+02 -1.43901e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52629e+04 -8.86385e+04 1.08391e+05 2.95799e+02 3.53927e+02 Constr. rmsd 2.87201e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5175999 vol min/aver 0.322! load imb.: force 7.1% pme mesh/force 1.118 Step Time 5176000 10352.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44527e+03 2.44170e+04 1.81154e+04 1.75622e+02 3.47661e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62133e+04 -1.87284e+03 -2.59020e+05 6.59066e+02 -1.43391e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49485e+04 -8.84425e+04 1.08300e+05 2.94116e+02 3.35363e+02 Constr. rmsd 2.89197e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5176999 vol min/aver 0.310! load imb.: force 9.3% pme mesh/force 1.114 Step Time 5177000 10354.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55055e+03 2.40956e+04 1.80760e+04 1.85789e+02 3.45876e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61785e+04 -2.95150e+03 -2.57983e+05 6.17461e+02 -1.43772e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57870e+04 -8.79845e+04 1.08252e+05 2.98604e+02 -3.66083e+02 Constr. rmsd 3.04372e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5177999 vol min/aver 0.338! load imb.: force 10.8% pme mesh/force 1.124 Step Time 5178000 10356.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33958e+03 2.38549e+04 1.81475e+04 1.84335e+02 3.47362e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59853e+04 -2.10855e+03 -2.58670e+05 6.23905e+02 -1.44169e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54032e+04 -8.87660e+04 1.08221e+05 2.96550e+02 -1.31060e+02 Constr. rmsd 3.02936e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 5178999 vol min/aver 0.333! load imb.: force 12.4% pme mesh/force 1.124 Step Time 5179000 10358.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55123e+03 2.38278e+04 1.81564e+04 1.78443e+02 3.55943e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64557e+04 -2.15415e+03 -2.59404e+05 6.13064e+02 -1.44216e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49948e+04 -8.92217e+04 1.08344e+05 2.94364e+02 -8.09637e+01 Constr. rmsd 2.94823e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5179999 vol min/aver 0.332! load imb.: force 7.9% pme mesh/force 1.228 Step Time 5180000 10360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47244e+03 2.44109e+04 1.81502e+04 2.16923e+02 3.54687e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62699e+04 -1.80054e+03 -2.59516e+05 6.46842e+02 -1.43603e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44673e+04 -8.91353e+04 1.08425e+05 2.91540e+02 1.92152e+02 Constr. rmsd 2.90197e-06 DD step 5180999 vol min/aver 0.325 load imb.: force 12.7% pme mesh/force 1.117 Step Time 5181000 10362.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61414e+03 2.39118e+04 1.81897e+04 2.18791e+02 3.46086e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61549e+04 -2.39377e+03 -2.58550e+05 6.40122e+02 -1.43754e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53795e+04 -8.83744e+04 1.08241e+05 2.96423e+02 -4.87926e+02 Constr. rmsd 2.98903e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5181999 vol min/aver 0.328! load imb.: force 8.6% pme mesh/force 1.129 Step Time 5182000 10364.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45058e+03 2.43690e+04 1.82884e+04 1.75982e+02 3.44318e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58588e+04 -2.10543e+03 -2.58520e+05 6.36214e+02 -1.43403e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51906e+04 -8.82124e+04 1.08397e+05 2.95412e+02 -1.58451e+02 Constr. rmsd 3.06290e-06 DD step 5182999 vol min/aver 0.311 load imb.: force 10.4% pme mesh/force 1.118 Step Time 5183000 10366.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45186e+03 2.41848e+04 1.83193e+04 2.11267e+02 3.60462e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60481e+04 -2.17391e+03 -2.58302e+05 6.39192e+02 -1.43016e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48842e+04 -8.81323e+04 1.08512e+05 2.93772e+02 4.17958e+02 Constr. rmsd 3.03271e-06 DD step 5183999 vol min/aver 0.316 load imb.: force 9.9% pme mesh/force 1.146 Step Time 5184000 10368.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38595e+03 2.36823e+04 1.80240e+04 1.90603e+02 3.49049e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60418e+04 -1.85825e+03 -2.59530e+05 5.66906e+02 -1.45006e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47663e+04 -9.02395e+04 1.08586e+05 2.93141e+02 2.15386e+02 Constr. rmsd 2.97431e-06 DD step 5184999 vol min/aver 0.301 load imb.: force 9.3% pme mesh/force 1.130 Step Time 5185000 10370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51719e+03 2.37780e+04 1.83411e+04 1.86645e+02 3.60769e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62029e+04 -2.77174e+03 -2.58475e+05 6.28183e+02 -1.43985e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45647e+04 -8.94201e+04 1.08717e+05 2.92062e+02 -2.65084e+01 Constr. rmsd 2.92398e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5185999 vol min/aver 0.316! load imb.: force 14.6% pme mesh/force 1.126 Step Time 5186000 10372.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53621e+03 2.45367e+04 1.79569e+04 2.08188e+02 3.46720e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60070e+04 -1.92232e+03 -2.59140e+05 6.82544e+02 -1.43667e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55135e+04 -8.81536e+04 1.08697e+05 2.97140e+02 3.39590e+02 Constr. rmsd 3.04567e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5186999 vol min/aver 0.296! load imb.: force 9.3% pme mesh/force 1.153 Step Time 5187000 10374.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48332e+03 2.42099e+04 1.80998e+04 1.80683e+02 3.50948e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61409e+04 -2.18736e+03 -2.58854e+05 6.44312e+02 -1.43773e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56732e+04 -8.80994e+04 1.08774e+05 2.97995e+02 1.31199e+01 Constr. rmsd 3.08207e-06 DD step 5187999 vol min/aver 0.310 load imb.: force 10.4% pme mesh/force 1.100 Step Time 5188000 10376.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58406e+03 2.41484e+04 1.83941e+04 1.92184e+02 3.52087e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61316e+04 -2.70106e+03 -2.58418e+05 6.15169e+02 -1.43533e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54964e+04 -8.80368e+04 1.08740e+05 2.97048e+02 -1.43702e+02 Constr. rmsd 3.00129e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5188999 vol min/aver 0.329! load imb.: force 12.5% pme mesh/force 1.094 Step Time 5189000 10378.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46819e+03 2.44403e+04 1.81696e+04 1.97020e+02 3.41407e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58500e+04 -1.95481e+03 -2.58885e+05 6.19922e+02 -1.43681e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56509e+04 -8.80298e+04 1.08691e+05 2.97875e+02 -1.86974e+01 Constr. rmsd 3.01706e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5189999 vol min/aver 0.345! load imb.: force 13.0% pme mesh/force 1.135 Step Time 5190000 10380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43531e+03 2.45755e+04 1.81086e+04 1.84858e+02 3.43101e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58593e+04 -2.11300e+03 -2.58826e+05 6.33779e+02 -1.43711e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56609e+04 -8.80498e+04 1.08665e+05 2.97929e+02 1.88617e+02 Constr. rmsd 2.96410e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5190999 vol min/aver 0.327! load imb.: force 13.1% pme mesh/force 1.102 Step Time 5191000 10382.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40233e+03 2.43873e+04 1.81309e+04 1.71497e+02 3.54072e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58718e+04 -2.41843e+03 -2.58386e+05 6.31521e+02 -1.43668e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58323e+04 -8.78358e+04 1.08647e+05 2.98847e+02 2.39224e+02 Constr. rmsd 2.92244e-06 DD step 5191999 vol min/aver 0.331 load imb.: force 9.7% pme mesh/force 1.133 Step Time 5192000 10384.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56966e+03 2.40302e+04 1.81517e+04 1.98598e+02 3.47726e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58624e+04 -1.83859e+03 -2.59310e+05 6.03701e+02 -1.44256e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51703e+04 -8.90853e+04 1.08638e+05 2.95303e+02 8.55825e+01 Constr. rmsd 2.99376e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5192999 vol min/aver 0.317! load imb.: force 11.1% pme mesh/force 1.110 Step Time 5193000 10386.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41926e+03 2.41984e+04 1.79255e+04 1.84692e+02 3.43333e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61467e+04 -2.09877e+03 -2.59258e+05 6.36327e+02 -1.44412e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57737e+04 -8.86388e+04 1.08842e+05 2.98533e+02 -1.14957e+02 Constr. rmsd 3.14799e-06 DD step 5193999 vol min/aver 0.320 load imb.: force 11.6% pme mesh/force 1.122 Step Time 5194000 10388.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46532e+03 2.44900e+04 1.82246e+04 1.85085e+02 3.46394e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61071e+04 -1.95112e+03 -2.59838e+05 6.57521e+02 -1.44196e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55194e+04 -8.86761e+04 1.08938e+05 2.97172e+02 3.86045e+02 Constr. rmsd 3.03796e-06 DD step 5194999 vol min/aver 0.323 load imb.: force 11.1% pme mesh/force 1.085 Step Time 5195000 10390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66152e+03 2.42903e+04 1.79245e+04 1.87173e+02 3.39568e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60247e+04 -2.21082e+03 -2.58836e+05 6.29990e+02 -1.43933e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54393e+04 -8.84937e+04 1.08947e+05 2.96743e+02 6.71714e+01 Constr. rmsd 3.14553e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5195999 vol min/aver 0.328! load imb.: force 11.8% pme mesh/force 1.063 Step Time 5196000 10392.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45222e+03 2.46529e+04 1.80315e+04 2.01554e+02 3.50443e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61009e+04 -2.24019e+03 -2.58714e+05 5.97414e+02 -1.43413e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54428e+04 -8.79700e+04 1.09052e+05 2.96762e+02 5.42223e+02 Constr. rmsd 2.90759e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5196999 vol min/aver 0.325! load imb.: force 9.0% pme mesh/force 1.100 Step Time 5197000 10394.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59173e+03 2.45381e+04 1.80753e+04 1.60691e+02 3.54926e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59518e+04 -2.11046e+03 -2.58729e+05 6.49324e+02 -1.43323e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59388e+04 -8.73841e+04 1.08982e+05 2.99417e+02 -1.83699e+00 Constr. rmsd 3.06614e-06 DD step 5197999 vol min/aver 0.310 load imb.: force 11.8% pme mesh/force 1.107 Step Time 5198000 10396.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42061e+03 2.42617e+04 1.80303e+04 1.71642e+02 3.53967e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58727e+04 -2.49322e+03 -2.58168e+05 6.92643e+02 -1.43672e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62453e+04 -8.74266e+04 1.08875e+05 3.01057e+02 -3.70839e+02 Constr. rmsd 3.04212e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5198999 vol min/aver 0.302! load imb.: force 13.7% pme mesh/force 1.126 Step Time 5199000 10398.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47123e+03 2.45711e+04 1.81180e+04 2.28868e+02 3.49847e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58819e+04 -2.85944e+03 -2.57690e+05 6.47439e+02 -1.43133e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56157e+04 -8.75169e+04 1.08965e+05 2.97687e+02 -3.41419e+02 Constr. rmsd 3.12704e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5199999 vol min/aver 0.307! load imb.: force 10.3% pme mesh/force 1.107 Step Time 5200000 10400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53825e+03 2.44019e+04 1.83531e+04 1.93183e+02 3.53162e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60355e+04 -2.35506e+03 -2.58096e+05 6.43206e+02 -1.42754e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59266e+04 -8.68273e+04 1.09206e+05 2.99351e+02 -1.39227e+02 Constr. rmsd 2.91156e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 5200999 vol min/aver 0.305! load imb.: force 11.3% pme mesh/force 1.097 Step Time 5201000 10402.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44206e+03 2.44020e+04 1.81038e+04 1.65120e+02 3.44576e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59542e+04 -2.36536e+03 -2.58299e+05 6.68171e+02 -1.43483e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.65810e+04 -8.69020e+04 1.09264e+05 3.02854e+02 -4.19556e+02 Constr. rmsd 3.11009e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5201999 vol min/aver 0.292! load imb.: force 9.1% pme mesh/force 1.080 Step Time 5202000 10404.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48780e+03 2.48976e+04 1.80030e+04 1.91840e+02 3.51815e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57002e+04 -2.42044e+03 -2.57611e+05 5.99445e+02 -1.42634e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58503e+04 -8.67835e+04 1.09320e+05 2.98943e+02 -1.92277e+02 Constr. rmsd 3.15416e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5202999 vol min/aver 0.293! load imb.: force 9.4% pme mesh/force 1.083 Step Time 5203000 10406.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61191e+03 2.45900e+04 1.80857e+04 1.74378e+02 3.45591e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60512e+04 -2.50018e+03 -2.58593e+05 6.05435e+02 -1.43519e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45903e+04 -8.89283e+04 1.09385e+05 2.92199e+02 -1.42150e+02 Constr. rmsd 3.01109e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5203999 vol min/aver 0.285! load imb.: force 11.2% pme mesh/force 1.163 Step Time 5204000 10408.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56282e+03 2.42773e+04 1.81486e+04 1.83322e+02 3.47089e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58633e+04 -2.52426e+03 -2.57960e+05 5.76264e+02 -1.43401e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47665e+04 -8.86349e+04 1.09418e+05 2.93142e+02 -3.22493e+02 Constr. rmsd 2.93377e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5204999 vol min/aver 0.282! load imb.: force 9.2% pme mesh/force 1.129 Step Time 5205000 10410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52100e+03 2.43221e+04 1.81015e+04 2.01110e+02 3.42929e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60515e+04 -2.30430e+03 -2.58423e+05 6.08906e+02 -1.43492e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44738e+04 -8.90184e+04 1.09415e+05 2.91575e+02 9.40765e+00 Constr. rmsd 3.07054e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5205999 vol min/aver 0.296! load imb.: force 10.0% pme mesh/force 1.094 Step Time 5206000 10412.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44369e+03 2.40643e+04 1.81087e+04 1.92725e+02 3.45620e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57896e+04 -2.85978e+03 -2.58454e+05 6.28791e+02 -1.44630e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57425e+04 -8.88875e+04 1.09543e+05 2.98366e+02 5.79272e+02 Constr. rmsd 3.03358e-06 DD step 5206999 vol min/aver 0.291 load imb.: force 10.7% pme mesh/force 1.218 Step Time 5207000 10414.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38252e+03 2.43623e+04 1.81631e+04 1.97400e+02 3.41246e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60388e+04 -2.55451e+03 -2.58824e+05 5.90761e+02 -1.44231e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52972e+04 -8.89341e+04 1.09464e+05 2.95982e+02 1.44915e+02 Constr. rmsd 2.95719e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5207999 vol min/aver 0.283! load imb.: force 10.6% pme mesh/force 1.123 Step Time 5208000 10416.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53801e+03 2.41391e+04 1.81781e+04 1.81863e+02 3.42790e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60723e+04 -2.31391e+03 -2.59536e+05 6.39736e+02 -1.44673e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54151e+04 -8.92579e+04 1.09625e+05 2.96614e+02 -9.74378e+01 Constr. rmsd 2.81843e-06 DD step 5208999 vol min/aver 0.267 load imb.: force 9.6% pme mesh/force 1.116 Step Time 5209000 10418.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32945e+03 2.44298e+04 1.80597e+04 1.72509e+02 3.48970e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56663e+04 -2.58764e+03 -2.58100e+05 6.07697e+02 -1.43933e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57436e+04 -8.81894e+04 1.09573e+05 2.98372e+02 -2.68581e+02 Constr. rmsd 3.16118e-06 DD step 5209999 vol min/aver 0.277 load imb.: force 10.7% pme mesh/force 1.124 Step Time 5210000 10420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42380e+03 2.40102e+04 1.79363e+04 1.50119e+02 3.47187e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62210e+04 -2.24814e+03 -2.59236e+05 6.18864e+02 -1.44652e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56870e+04 -8.89652e+04 1.09712e+05 2.98069e+02 2.83025e+02 Constr. rmsd 3.11767e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5210999 vol min/aver 0.289! load imb.: force 9.3% pme mesh/force 1.101 Step Time 5211000 10422.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39435e+03 2.46270e+04 1.79607e+04 2.14743e+02 3.37104e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58227e+04 -2.71076e+03 -2.57862e+05 6.79047e+02 -1.43503e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50443e+04 -8.84586e+04 1.09712e+05 2.94628e+02 -5.75245e+01 Constr. rmsd 2.97244e-06 DD step 5211999 vol min/aver 0.300 load imb.: force 10.5% pme mesh/force 1.105 Step Time 5212000 10424.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68715e+03 2.44222e+04 1.79711e+04 1.97833e+02 3.40654e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57383e+04 -2.04459e+03 -2.58736e+05 6.30094e+02 -1.43727e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54175e+04 -8.83095e+04 1.09757e+05 2.96626e+02 3.27387e+02 Constr. rmsd 2.97574e-06 DD step 5212999 vol min/aver 0.278 load imb.: force 13.0% pme mesh/force 1.145 Step Time 5213000 10426.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45337e+03 2.44627e+04 1.79499e+04 1.53611e+02 3.37518e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58363e+04 -2.38678e+03 -2.58790e+05 6.13662e+02 -1.44332e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55803e+04 -8.87518e+04 1.09780e+05 2.97498e+02 -2.11191e+02 Constr. rmsd 3.03931e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5213999 vol min/aver 0.287! load imb.: force 12.1% pme mesh/force 1.131 Step Time 5214000 10428.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39449e+03 2.45624e+04 1.80992e+04 2.16246e+02 3.51960e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60597e+04 -2.09705e+03 -2.59354e+05 5.94197e+02 -1.44006e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54449e+04 -8.85608e+04 1.09872e+05 2.96773e+02 1.64664e+02 Constr. rmsd 3.10935e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5214999 vol min/aver 0.280! load imb.: force 10.6% pme mesh/force 1.138 Step Time 5215000 10430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48522e+03 2.42105e+04 1.79699e+04 1.82225e+02 3.37478e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60150e+04 -2.90136e+03 -2.58581e+05 6.22883e+02 -1.44622e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47899e+04 -8.98318e+04 1.09874e+05 2.93267e+02 -3.27869e+02 Constr. rmsd 3.02774e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5215999 vol min/aver 0.292! load imb.: force 10.6% pme mesh/force 1.150 Step Time 5216000 10432.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53195e+03 2.43288e+04 1.81973e+04 2.02557e+02 3.44488e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59664e+04 -2.75592e+03 -2.58160e+05 6.15814e+02 -1.43629e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49855e+04 -8.86431e+04 1.09857e+05 2.94314e+02 -4.40515e+02 Constr. rmsd 2.93909e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5216999 vol min/aver 0.298! load imb.: force 9.2% pme mesh/force 1.092 Step Time 5217000 10434.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47850e+03 2.41343e+04 1.80376e+04 1.48018e+02 3.49771e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57001e+04 -2.01320e+03 -2.59067e+05 6.04021e+02 -1.44480e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54167e+04 -8.90635e+04 1.09814e+05 2.96622e+02 6.19707e+02 Constr. rmsd 3.09664e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 5217999 vol min/aver 0.301! load imb.: force 9.8% pme mesh/force 1.127 Step Time 5218000 10436.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25294e+03 2.41681e+04 1.79714e+04 1.53607e+02 3.45123e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58730e+04 -2.29033e+03 -2.59986e+05 6.03758e+02 -1.45802e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47312e+04 -9.10707e+04 1.09967e+05 2.92953e+02 -5.88659e-01 Constr. rmsd 2.95418e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 5218999 vol min/aver 0.323! load imb.: force 12.6% pme mesh/force 1.151 Step Time 5219000 10438.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34794e+03 2.42890e+04 1.79706e+04 1.67251e+02 3.35986e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56069e+04 -2.29183e+03 -2.58733e+05 6.08309e+02 -1.44675e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55834e+04 -8.90916e+04 1.09934e+05 2.97514e+02 1.17496e+02 Constr. rmsd 3.17011e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5219999 vol min/aver 0.331! load imb.: force 9.0% pme mesh/force 1.090 Step Time 5220000 10440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47193e+03 2.38981e+04 1.79933e+04 1.98382e+02 3.55137e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59879e+04 -2.22005e+03 -2.58875e+05 6.17286e+02 -1.44376e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58211e+04 -8.85554e+04 1.09846e+05 2.98787e+02 2.29635e+02 Constr. rmsd 3.17823e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 5220999 vol min/aver 0.319! load imb.: force 13.2% pme mesh/force 1.101 Step Time 5221000 10442.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58460e+03 2.41575e+04 1.80092e+04 2.00709e+02 3.30600e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56618e+04 -2.94155e+03 -2.58258e+05 6.09594e+02 -1.44670e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47529e+04 -8.99169e+04 1.09958e+05 2.93069e+02 -2.73383e+02 Constr. rmsd 3.09259e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5221999 vol min/aver 0.318! load imb.: force 12.6% pme mesh/force 1.110 Step Time 5222000 10444.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40610e+03 2.42978e+04 1.79909e+04 1.89030e+02 3.44145e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60519e+04 -2.75583e+03 -2.58983e+05 6.06536e+02 -1.44755e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54259e+04 -8.93290e+04 1.10039e+05 2.96671e+02 -1.59215e+02 Constr. rmsd 3.04164e-06 DD step 5222999 vol min/aver 0.317 load imb.: force 9.8% pme mesh/force 1.105 Step Time 5223000 10446.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.18279e+03 2.43330e+04 1.78844e+04 2.18154e+02 3.54913e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59230e+04 -2.28494e+03 -2.58874e+05 6.39936e+02 -1.44429e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50238e+04 -8.94048e+04 1.10133e+05 2.94519e+02 5.65952e+02 Constr. rmsd 2.96595e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5223999 vol min/aver 0.342! load imb.: force 12.5% pme mesh/force 1.104 Step Time 5224000 10448.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48302e+03 2.40606e+04 1.80088e+04 1.71786e+02 3.43357e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57719e+04 -1.90485e+03 -2.59337e+05 6.01601e+02 -1.44711e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54632e+04 -8.92477e+04 1.10266e+05 2.96871e+02 2.80251e+02 Constr. rmsd 3.09613e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5224999 vol min/aver 0.337! load imb.: force 14.6% pme mesh/force 1.081 Step Time 5225000 10450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54389e+03 2.41432e+04 1.79380e+04 2.12718e+02 3.41320e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57788e+04 -2.53206e+03 -2.58804e+05 6.61411e+02 -1.44645e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53780e+04 -8.92670e+04 1.10252e+05 2.96415e+02 -1.57738e+02 Constr. rmsd 3.02255e-06 DD step 5225999 vol min/aver 0.347 load imb.: force 8.8% pme mesh/force 1.084 Step Time 5226000 10452.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55285e+03 2.46820e+04 1.78962e+04 1.64717e+02 3.53936e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58474e+04 -2.65824e+03 -2.58710e+05 5.96508e+02 -1.44089e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55572e+04 -8.85322e+04 1.10265e+05 2.97374e+02 1.24222e+02 Constr. rmsd 2.94659e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5226999 vol min/aver 0.344! load imb.: force 9.1% pme mesh/force 1.114 Step Time 5227000 10454.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67829e+03 2.42848e+04 1.79567e+04 1.89582e+02 3.49968e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61295e+04 -2.48969e+03 -2.58388e+05 6.51920e+02 -1.43487e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54879e+04 -8.79992e+04 1.10164e+05 2.97003e+02 1.06360e+02 Constr. rmsd 3.03089e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5227999 vol min/aver 0.334! load imb.: force 9.5% pme mesh/force 1.153 Step Time 5228000 10456.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50706e+03 2.41353e+04 1.79832e+04 1.72460e+02 3.38806e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56870e+04 -2.89402e+03 -2.56716e+05 5.90129e+02 -1.43146e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51042e+04 -8.80421e+04 1.10122e+05 2.94949e+02 -1.95304e+02 Constr. rmsd 3.16062e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5228999 vol min/aver 0.332! load imb.: force 8.8% pme mesh/force 1.165 Step Time 5229000 10458.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36915e+03 2.40295e+04 1.79640e+04 1.71901e+02 3.37123e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57668e+04 -1.82104e+03 -2.58631e+05 6.32337e+02 -1.44147e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61986e+04 -8.79489e+04 1.10194e+05 3.00807e+02 -2.80222e+01 Constr. rmsd 3.12807e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5229999 vol min/aver 0.333! load imb.: force 10.8% pme mesh/force 1.108 Step Time 5230000 10460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48649e+03 2.39846e+04 1.80851e+04 1.86288e+02 3.42639e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58648e+04 -1.87647e+03 -2.58736e+05 6.04760e+02 -1.43974e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60422e+04 -8.79314e+04 1.10206e+05 2.99970e+02 6.04928e+00 Constr. rmsd 3.10777e-06 DD step 5230999 vol min/aver 0.343 load imb.: force 10.9% pme mesh/force 1.137 Step Time 5231000 10462.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58249e+03 2.41932e+04 1.80409e+04 1.96465e+02 3.36310e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58373e+04 -2.25122e+03 -2.58650e+05 6.14087e+02 -1.44074e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48551e+04 -8.92187e+04 1.10221e+05 2.93616e+02 1.10378e+01 Constr. rmsd 2.99554e-06 DD step 5231999 vol min/aver 0.320 load imb.: force 16.7% pme mesh/force 1.128 Step Time 5232000 10464.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31837e+03 2.40933e+04 1.79018e+04 1.79400e+02 3.35182e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58745e+04 -2.62028e+03 -2.57641e+05 6.52894e+02 -1.43890e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57140e+04 -8.81756e+04 1.10290e+05 2.98214e+02 -3.37556e+02 Constr. rmsd 2.95567e-06 DD step 5232999 vol min/aver 0.325 load imb.: force 8.9% pme mesh/force 1.144 Step Time 5233000 10466.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42386e+03 2.44828e+04 1.81096e+04 2.12833e+02 3.50851e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59935e+04 -2.47857e+03 -2.58682e+05 6.16136e+02 -1.43813e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55247e+04 -8.82884e+04 1.10489e+05 2.97200e+02 -1.79749e+02 Constr. rmsd 2.90314e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5233999 vol min/aver 0.322! load imb.: force 11.4% pme mesh/force 1.102 Step Time 5234000 10468.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58637e+03 2.38382e+04 1.80375e+04 1.62629e+02 3.58843e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60500e+04 -2.34477e+03 -2.59073e+05 6.05009e+02 -1.44550e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52622e+04 -8.92878e+04 1.10496e+05 2.95795e+02 3.12734e+02 Constr. rmsd 2.99333e-06 DD step 5234999 vol min/aver 0.325 load imb.: force 10.3% pme mesh/force 1.097 Step Time 5235000 10470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60865e+03 2.44115e+04 1.80388e+04 1.99080e+02 3.31095e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58889e+04 -2.57053e+03 -2.58501e+05 6.15690e+02 -1.43998e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51378e+04 -8.88600e+04 1.10539e+05 2.95129e+02 -7.64436e+02 Constr. rmsd 3.12248e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5235999 vol min/aver 0.325! load imb.: force 10.4% pme mesh/force 1.117 Step Time 5236000 10472.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31410e+03 2.41703e+04 1.80701e+04 1.41170e+02 3.49822e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56977e+04 -1.90629e+03 -2.59055e+05 6.27174e+02 -1.44442e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58765e+04 -8.85659e+04 1.10562e+05 2.99083e+02 -1.30643e+02 Constr. rmsd 3.03174e-06 DD step 5236999 vol min/aver 0.327 load imb.: force 11.5% pme mesh/force 1.140 Step Time 5237000 10474.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45023e+03 2.42053e+04 1.80067e+04 1.91422e+02 3.45456e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58059e+04 -2.39502e+03 -2.59416e+05 6.80619e+02 -1.45016e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52493e+04 -8.97667e+04 1.10709e+05 2.95726e+02 -7.95978e+01 Constr. rmsd 3.01550e-06 DD step 5237999 vol min/aver 0.328 load imb.: force 10.8% pme mesh/force 1.098 Step Time 5238000 10476.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24264e+03 2.42731e+04 1.80004e+04 1.82209e+02 3.42592e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57637e+04 -1.97756e+03 -2.59760e+05 5.98036e+02 -1.45252e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45073e+04 -9.07444e+04 1.10813e+05 2.91755e+02 1.12252e+02 Constr. rmsd 2.92692e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5238999 vol min/aver 0.333! load imb.: force 10.5% pme mesh/force 1.096 Step Time 5239000 10478.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27162e+03 2.41346e+04 1.81371e+04 1.82543e+02 3.43401e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59994e+04 -2.31977e+03 -2.59339e+05 6.00607e+02 -1.44899e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49767e+04 -8.99221e+04 1.10771e+05 2.94267e+02 1.27109e+02 Constr. rmsd 3.10850e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5239999 vol min/aver 0.317! load imb.: force 10.8% pme mesh/force 1.145 Step Time 5240000 10480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54989e+03 2.46025e+04 1.80726e+04 2.31173e+02 3.39990e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57221e+04 -2.06270e+03 -2.59223e+05 6.52205e+02 -1.44055e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51230e+04 -8.89320e+04 1.10655e+05 2.95050e+02 -3.71989e+00 Constr. rmsd 3.04907e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5240999 vol min/aver 0.337! load imb.: force 10.0% pme mesh/force 1.154 Step Time 5241000 10482.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60540e+03 2.44670e+04 1.79908e+04 1.94700e+02 3.36660e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59372e+04 -2.17681e+03 -2.59142e+05 5.94825e+02 -1.44163e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50218e+04 -8.91410e+04 1.10554e+05 2.94508e+02 -3.18773e+00 Constr. rmsd 3.14865e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5241999 vol min/aver 0.352! load imb.: force 9.2% pme mesh/force 1.128 Step Time 5242000 10484.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60423e+03 2.45610e+04 1.79797e+04 2.13819e+02 3.41855e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57697e+04 -2.70044e+03 -2.58759e+05 6.40741e+02 -1.44271e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53186e+04 -8.89529e+04 1.10679e+05 2.96097e+02 -3.07227e+02 Constr. rmsd 2.98279e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5242999 vol min/aver 0.345! load imb.: force 13.6% pme mesh/force 1.134 Step Time 5243000 10486.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52570e+03 2.43069e+04 1.79218e+04 1.82398e+02 3.45644e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57576e+04 -2.13939e+03 -2.58335e+05 6.31023e+02 -1.43692e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50618e+04 -8.86304e+04 1.10632e+05 2.94722e+02 5.30863e+02 Constr. rmsd 3.04215e-06 DD step 5243999 vol min/aver 0.321 load imb.: force 9.4% pme mesh/force 1.108 Step Time 5244000 10488.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32548e+03 2.44821e+04 1.79555e+04 2.38135e+02 3.52618e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57877e+04 -2.76085e+03 -2.57832e+05 6.43718e+02 -1.43634e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56465e+04 -8.79879e+04 1.10812e+05 2.97852e+02 -2.06713e+02 Constr. rmsd 3.00802e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5244999 vol min/aver 0.325! load imb.: force 9.8% pme mesh/force 1.099 Step Time 5245000 10490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34798e+03 2.47122e+04 1.78778e+04 1.94774e+02 3.53505e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58895e+04 -2.58765e+03 -2.57796e+05 6.01579e+02 -1.43224e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52316e+04 -8.79928e+04 1.10864e+05 2.95631e+02 2.66190e+02 Constr. rmsd 2.95128e-06 DD step 5245999 vol min/aver 0.335 load imb.: force 17.2% pme mesh/force 1.104 Step Time 5246000 10492.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35569e+03 2.46093e+04 1.78405e+04 1.69284e+02 3.49658e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59054e+04 -2.03703e+03 -2.58728e+05 6.75060e+02 -1.43713e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59716e+04 -8.77413e+04 1.10919e+05 2.99592e+02 3.10924e+02 Constr. rmsd 3.10071e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5246999 vol min/aver 0.315! load imb.: force 12.1% pme mesh/force 1.112 Step Time 5247000 10494.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49612e+03 2.43145e+04 1.79922e+04 2.05425e+02 3.54509e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60595e+04 -1.92243e+03 -2.59376e+05 6.02265e+02 -1.44083e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55543e+04 -8.85291e+04 1.11120e+05 2.97358e+02 2.76623e+02 Constr. rmsd 2.91650e-06 DD step 5247999 vol min/aver 0.338 load imb.: force 12.7% pme mesh/force 1.062 Step Time 5248000 10496.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36772e+03 2.39404e+04 1.79584e+04 1.75349e+02 3.43431e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59208e+04 -2.17794e+03 -2.59038e+05 6.02395e+02 -1.44816e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51401e+04 -8.96763e+04 1.10951e+05 2.95142e+02 9.00836e+01 Constr. rmsd 3.03514e-06 DD step 5248999 vol min/aver 0.347 load imb.: force 13.5% pme mesh/force 1.123 Step Time 5249000 10498.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34160e+03 2.39757e+04 1.80271e+04 1.76162e+02 3.47275e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57684e+04 -2.50604e+03 -2.58509e+05 6.76989e+02 -1.44576e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51883e+04 -8.93877e+04 1.10993e+05 2.95399e+02 2.82257e+02 Constr. rmsd 3.12708e-06 DD step 5249999 vol min/aver 0.331 load imb.: force 11.3% pme mesh/force 1.112 Step Time 5250000 10500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45183e+03 2.38108e+04 1.80324e+04 1.64197e+02 3.49307e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57617e+04 -1.80653e+03 -2.59441e+05 5.93606e+02 -1.44940e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47193e+04 -9.02203e+04 1.11083e+05 2.92889e+02 2.16857e+02 Constr. rmsd 3.11122e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5250999 vol min/aver 0.320! load imb.: force 8.3% pme mesh/force 1.137 Step Time 5251000 10502.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51320e+03 2.44172e+04 1.80297e+04 1.77623e+02 3.46472e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55216e+04 -2.49479e+03 -2.57957e+05 6.17145e+02 -1.43710e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53949e+04 -8.83155e+04 1.11202e+05 2.96505e+02 -3.24095e+02 Constr. rmsd 3.13727e-06 DD step 5251999 vol min/aver 0.322 load imb.: force 11.9% pme mesh/force 1.094 Step Time 5252000 10504.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50385e+03 2.41323e+04 1.80083e+04 1.94585e+02 3.47216e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57582e+04 -2.69975e+03 -2.58755e+05 6.26317e+02 -1.44759e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55570e+04 -8.92017e+04 1.11261e+05 2.97373e+02 -2.26742e+02 Constr. rmsd 3.16997e-06 DD step 5252999 vol min/aver 0.343 load imb.: force 9.9% pme mesh/force 1.123 Step Time 5253000 10506.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37937e+03 2.43514e+04 1.81863e+04 1.60580e+02 3.58540e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58028e+04 -2.22700e+03 -2.59173e+05 6.33155e+02 -1.44300e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55123e+04 -8.87881e+04 1.11217e+05 2.97134e+02 -3.50359e+01 Constr. rmsd 3.04177e-06 DD step 5253999 vol min/aver 0.341 load imb.: force 10.1% pme mesh/force 1.128 Step Time 5254000 10508.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31638e+03 2.44020e+04 1.80956e+04 1.95361e+02 3.44285e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59217e+04 -2.34520e+03 -2.59293e+05 6.24357e+02 -1.44640e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51165e+04 -8.95233e+04 1.11446e+05 2.95015e+02 9.55791e+01 Constr. rmsd 2.96360e-06 DD step 5254999 vol min/aver 0.344 load imb.: force 9.9% pme mesh/force 1.153 Step Time 5255000 10510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51565e+03 2.41459e+04 1.79959e+04 1.34207e+02 3.36284e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55914e+04 -2.43880e+03 -2.59034e+05 6.31650e+02 -1.45095e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55324e+04 -8.95630e+04 1.11542e+05 2.97241e+02 -7.37402e+01 Constr. rmsd 3.07092e-06 DD step 5255999 vol min/aver 0.332 load imb.: force 10.8% pme mesh/force 1.114 Step Time 5256000 10512.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52359e+03 2.43955e+04 1.81203e+04 1.54684e+02 3.38700e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56120e+04 -2.41365e+03 -2.59078e+05 6.56661e+02 -1.44642e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50654e+04 -8.95767e+04 1.11519e+05 2.94742e+02 -2.77759e+02 Constr. rmsd 2.95670e-06 DD step 5256999 vol min/aver 0.343 load imb.: force 9.9% pme mesh/force 1.118 Step Time 5257000 10514.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35271e+03 2.39964e+04 1.81687e+04 1.80465e+02 3.42561e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55205e+04 -2.43975e+03 -2.58610e+05 6.25779e+02 -1.44780e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44306e+04 -9.03489e+04 1.11347e+05 2.91344e+02 7.02625e+02 Constr. rmsd 2.98413e-06 DD step 5257999 vol min/aver 0.335 load imb.: force 12.9% pme mesh/force 1.102 Step Time 5258000 10516.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43990e+03 2.40536e+04 1.80428e+04 1.90866e+02 3.50860e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56561e+04 -2.38819e+03 -2.59142e+05 6.10562e+02 -1.45028e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50340e+04 -8.99941e+04 1.11419e+05 2.94574e+02 1.41523e+02 Constr. rmsd 2.91805e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5258999 vol min/aver 0.320! load imb.: force 11.1% pme mesh/force 1.110 Step Time 5259000 10518.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39192e+03 2.47490e+04 1.79269e+04 2.05265e+02 3.42660e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57874e+04 -1.89789e+03 -2.59744e+05 5.95212e+02 -1.44560e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57222e+04 -8.88375e+04 1.11555e+05 2.98257e+02 -1.84261e+02 Constr. rmsd 2.93742e-06 DD step 5259999 vol min/aver 0.332 load imb.: force 9.2% pme mesh/force 1.133 Step Time 5260000 10520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46751e+03 2.44066e+04 1.80344e+04 1.74959e+02 3.49668e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56103e+04 -2.42429e+03 -2.59124e+05 6.30692e+02 -1.44727e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49652e+04 -8.97616e+04 1.11581e+05 2.94205e+02 -1.26956e+02 Constr. rmsd 3.04562e-06 DD step 5260999 vol min/aver 0.334 load imb.: force 8.7% pme mesh/force 1.093 Step Time 5261000 10522.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64990e+03 2.42741e+04 1.81171e+04 1.84311e+02 3.39030e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59727e+04 -2.42715e+03 -2.58147e+05 5.89056e+02 -1.43397e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58955e+04 -8.75011e+04 1.11626e+05 2.99185e+02 -1.86018e+02 Constr. rmsd 3.15173e-06 DD step 5261999 vol min/aver 0.329 load imb.: force 14.8% pme mesh/force 1.066 Step Time 5262000 10524.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.75462e+03 2.46457e+04 1.78539e+04 1.92867e+02 3.44989e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58334e+04 -1.93559e+03 -2.58572e+05 6.13316e+02 -1.43163e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55979e+04 -8.75655e+04 1.11655e+05 2.97592e+02 -3.48838e+01 Constr. rmsd 3.06023e-06 DD step 5262999 vol min/aver 0.316 load imb.: force 10.0% pme mesh/force 1.127 Step Time 5263000 10526.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44469e+03 2.42264e+04 1.81276e+04 1.79358e+02 3.37196e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55581e+04 -2.45246e+03 -2.58376e+05 6.66685e+02 -1.44253e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58534e+04 -8.84001e+04 1.11527e+05 2.98959e+02 -3.21666e+02 Constr. rmsd 3.07841e-06 DD step 5263999 vol min/aver 0.325 load imb.: force 11.6% pme mesh/force 1.077 Step Time 5264000 10528.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41232e+03 2.45559e+04 1.81259e+04 1.25781e+02 3.43267e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56803e+04 -2.64927e+03 -2.57492e+05 6.02939e+02 -1.43205e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47813e+04 -8.84239e+04 1.11573e+05 2.93221e+02 -3.84811e+02 Constr. rmsd 2.93324e-06 DD step 5264999 vol min/aver 0.326 load imb.: force 10.2% pme mesh/force 1.095 Step Time 5265000 10530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47659e+03 2.42452e+04 1.80107e+04 2.03366e+02 3.45856e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56445e+04 -2.00079e+03 -2.58725e+05 6.14736e+02 -1.44072e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56004e+04 -8.84716e+04 1.11637e+05 2.97605e+02 -1.40938e+02 Constr. rmsd 2.99902e-06 DD step 5265999 vol min/aver 0.315 load imb.: force 19.1% pme mesh/force 1.063 Step Time 5266000 10532.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49053e+03 2.46218e+04 1.80092e+04 1.91254e+02 3.54283e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61423e+04 -1.64819e+03 -2.59374e+05 6.41777e+02 -1.43382e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55477e+04 -8.78347e+04 1.11566e+05 2.97323e+02 3.20483e+02 Constr. rmsd 3.11323e-06 DD step 5266999 vol min/aver 0.310 load imb.: force 13.1% pme mesh/force 1.120 Step Time 5267000 10534.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44934e+03 2.45144e+04 1.81294e+04 1.68099e+02 3.36217e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57693e+04 -1.78047e+03 -2.59030e+05 6.50917e+02 -1.43767e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59509e+04 -8.78162e+04 1.11695e+05 2.99481e+02 -4.60775e+01 Constr. rmsd 3.11304e-06 DD step 5267999 vol min/aver 0.314 load imb.: force 11.6% pme mesh/force 1.096 Step Time 5268000 10536.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57289e+03 2.43252e+04 1.80987e+04 2.04346e+02 3.41323e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58751e+04 -2.55121e+03 -2.58402e+05 6.38665e+02 -1.43826e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55203e+04 -8.83052e+04 1.11879e+05 2.97177e+02 -2.07552e+02 Constr. rmsd 3.03852e-06 DD step 5268999 vol min/aver 0.289 load imb.: force 12.3% pme mesh/force 1.082 Step Time 5269000 10538.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59782e+03 2.41773e+04 1.79956e+04 1.99213e+02 3.28632e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58790e+04 -1.87295e+03 -2.59870e+05 6.55153e+02 -1.44953e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57312e+04 -8.92213e+04 1.11701e+05 2.98306e+02 -4.26198e+02 Constr. rmsd 3.08300e-06 DD step 5269999 vol min/aver 0.291 load imb.: force 10.7% pme mesh/force 1.115 Step Time 5270000 10540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45328e+03 2.41124e+04 1.80761e+04 1.94403e+02 3.41809e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58525e+04 -1.76045e+03 -2.58972e+05 6.50547e+02 -1.43975e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55857e+04 -8.83896e+04 1.11835e+05 2.97527e+02 3.62460e+02 Constr. rmsd 2.98271e-06 DD step 5270999 vol min/aver 0.307 load imb.: force 8.1% pme mesh/force 1.128 Step Time 5271000 10542.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26753e+03 2.43593e+04 1.81916e+04 1.62552e+02 3.63207e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58251e+04 -2.65345e+03 -2.58224e+05 6.51421e+02 -1.43788e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49972e+04 -8.87906e+04 1.11993e+05 2.94377e+02 2.96804e+01 Constr. rmsd 2.99928e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5271999 vol min/aver 0.292! load imb.: force 10.9% pme mesh/force 1.112 Step Time 5272000 10544.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35593e+03 2.43106e+04 1.81470e+04 1.94424e+02 3.45417e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56728e+04 -2.83754e+03 -2.58745e+05 6.13951e+02 -1.44834e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56053e+04 -8.92289e+04 1.12143e+05 2.97632e+02 -2.16299e+01 Constr. rmsd 3.03855e-06 DD step 5272999 vol min/aver 0.288 load imb.: force 15.1% pme mesh/force 1.091 Step Time 5273000 10546.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50787e+03 2.40918e+04 1.82374e+04 1.88634e+02 3.39272e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55880e+04 -2.12609e+03 -2.59725e+05 6.11536e+02 -1.45233e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46699e+04 -9.05632e+04 1.12103e+05 2.92625e+02 -4.80638e+01 Constr. rmsd 2.98356e-06 DD step 5273999 vol min/aver 0.288 load imb.: force 10.2% pme mesh/force 1.089 Step Time 5274000 10548.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50520e+03 2.45198e+04 1.81792e+04 2.21062e+02 3.53043e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58207e+04 -1.79616e+03 -2.59391e+05 6.28783e+02 -1.43782e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45793e+04 -8.92027e+04 1.12200e+05 2.92140e+02 1.84922e+01 Constr. rmsd 2.91706e-06 DD step 5274999 vol min/aver 0.290 load imb.: force 12.5% pme mesh/force 1.096 Step Time 5275000 10550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51851e+03 2.42731e+04 1.79914e+04 1.95960e+02 3.38031e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59867e+04 -1.98583e+03 -2.58807e+05 6.06379e+02 -1.43840e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57931e+04 -8.80472e+04 1.12036e+05 2.98637e+02 -2.04981e+02 Constr. rmsd 3.00903e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5275999 vol min/aver 0.297! load imb.: force 12.3% pme mesh/force 1.087 Step Time 5276000 10552.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30529e+03 2.44322e+04 1.80592e+04 1.61787e+02 3.43811e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59895e+04 -1.66988e+03 -2.59367e+05 6.71690e+02 -1.43979e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47349e+04 -8.92440e+04 1.12088e+05 2.92973e+02 4.84446e+01 Constr. rmsd 2.84254e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5276999 vol min/aver 0.302! load imb.: force 10.4% pme mesh/force 1.092 Step Time 5277000 10554.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35686e+03 2.41785e+04 1.82688e+04 1.57154e+02 3.39074e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58514e+04 -2.59431e+03 -2.58145e+05 6.65602e+02 -1.43870e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55816e+04 -8.82884e+04 1.12061e+05 2.97505e+02 4.47951e+01 Constr. rmsd 2.97611e-06 DD step 5277999 vol min/aver 0.308 load imb.: force 11.4% pme mesh/force 1.083 Step Time 5278000 10556.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43373e+03 2.43080e+04 1.80715e+04 1.91646e+02 3.32106e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57805e+04 -1.63949e+03 -2.59521e+05 6.24390e+02 -1.44430e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48932e+04 -8.95363e+04 1.12180e+05 2.93820e+02 1.85137e+02 Constr. rmsd 3.02319e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5278999 vol min/aver 0.314! load imb.: force 11.0% pme mesh/force 1.115 Step Time 5279000 10558.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48775e+03 2.44566e+04 1.80923e+04 1.70239e+02 3.49625e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59459e+04 -2.44953e+03 -2.58406e+05 6.79244e+02 -1.43528e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56053e+04 -8.79223e+04 1.12226e+05 2.97631e+02 2.95894e+02 Constr. rmsd 3.07919e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5279999 vol min/aver 0.309! load imb.: force 10.0% pme mesh/force 1.135 Step Time 5280000 10560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35171e+03 2.44827e+04 1.81515e+04 1.59781e+02 3.60164e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60612e+04 -2.45476e+03 -2.58747e+05 6.61358e+02 -1.43732e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58100e+04 -8.79221e+04 1.12358e+05 2.98727e+02 2.93158e+02 Constr. rmsd 3.01375e-06 DD step 5280999 vol min/aver 0.265 load imb.: force 11.3% pme mesh/force 1.143 Step Time 5281000 10562.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50367e+03 2.43211e+04 1.82613e+04 1.97714e+02 3.44419e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61577e+04 -1.84205e+03 -2.58926e+05 5.81290e+02 -1.43301e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48306e+04 -8.84706e+04 1.12320e+05 2.93485e+02 8.72869e+01 Constr. rmsd 2.99698e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5281999 vol min/aver 0.256! load imb.: force 8.9% pme mesh/force 1.097 Step Time 5282000 10564.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33193e+03 2.42571e+04 1.81820e+04 2.29643e+02 3.42695e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60160e+04 -2.34816e+03 -2.59307e+05 5.78147e+02 -1.44634e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52319e+04 -8.94019e+04 1.12452e+05 2.95633e+02 2.14267e+02 Constr. rmsd 2.97707e-06 DD step 5282999 vol min/aver 0.259 load imb.: force 9.1% pme mesh/force 1.179 Step Time 5283000 10566.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49864e+03 2.39610e+04 1.82809e+04 2.05750e+02 3.49390e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58883e+04 -2.03259e+03 -2.58774e+05 5.99087e+02 -1.43879e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53020e+04 -8.85770e+04 1.12269e+05 2.96008e+02 2.71932e+02 Constr. rmsd 2.96955e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5283999 vol min/aver 0.273! load imb.: force 12.1% pme mesh/force 1.127 Step Time 5284000 10568.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52964e+03 2.45405e+04 1.81277e+04 1.78310e+02 3.43300e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60851e+04 -2.20577e+03 -2.58928e+05 6.59199e+02 -1.43580e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51495e+04 -8.84304e+04 1.12395e+05 2.95192e+02 -1.73515e+02 Constr. rmsd 2.93060e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5284999 vol min/aver 0.295! load imb.: force 8.6% pme mesh/force 1.130 Step Time 5285000 10570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48198e+03 2.43121e+04 1.83499e+04 2.23853e+02 3.63700e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58307e+04 -1.85975e+03 -2.59244e+05 6.78084e+02 -1.43591e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57943e+04 -8.77963e+04 1.12373e+05 2.98643e+02 -5.61326e+01 Constr. rmsd 3.20334e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5285999 vol min/aver 0.298! load imb.: force 10.1% pme mesh/force 1.077 Step Time 5286000 10572.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61621e+03 2.42946e+04 1.81750e+04 1.84210e+02 3.32870e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58089e+04 -2.19559e+03 -2.58733e+05 6.37644e+02 -1.43883e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56464e+04 -8.82370e+04 1.12489e+05 2.97851e+02 -2.67933e+01 Constr. rmsd 3.08832e-06 DD step 5286999 vol min/aver 0.304 load imb.: force 9.7% pme mesh/force 1.135 Step Time 5287000 10574.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58173e+03 2.42316e+04 1.82256e+04 1.80434e+02 3.38317e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57976e+04 -2.13529e+03 -2.58940e+05 6.17837e+02 -1.44058e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58204e+04 -8.82371e+04 1.12615e+05 2.98783e+02 -2.47669e+02 Constr. rmsd 2.93583e-06 DD step 5287999 vol min/aver 0.295 load imb.: force 9.2% pme mesh/force 1.117 Step Time 5288000 10576.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46391e+03 2.39127e+04 1.81057e+04 1.74273e+02 3.50707e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61819e+04 -1.96845e+03 -2.59127e+05 6.65512e+02 -1.44084e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48076e+04 -8.92768e+04 1.12632e+05 2.93362e+02 4.46344e+02 Constr. rmsd 2.89873e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5288999 vol min/aver 0.296! load imb.: force 9.3% pme mesh/force 1.078 Step Time 5289000 10578.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48383e+03 2.42496e+04 1.80658e+04 1.87290e+02 3.43907e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59646e+04 -2.33109e+03 -2.59035e+05 6.30888e+02 -1.44345e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49457e+04 -8.93988e+04 1.12663e+05 2.94101e+02 4.63629e+02 Constr. rmsd 2.88510e-06 DD step 5289999 vol min/aver 0.315 load imb.: force 8.1% pme mesh/force 1.098 Step Time 5290000 10580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47261e+03 2.41043e+04 1.81218e+04 1.65190e+02 3.37087e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58444e+04 -2.36078e+03 -2.59224e+05 5.86555e+02 -1.44919e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55940e+04 -8.93248e+04 1.12617e+05 2.97571e+02 -1.86999e+02 Constr. rmsd 2.93602e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5290999 vol min/aver 0.311! load imb.: force 10.2% pme mesh/force 1.130 Step Time 5291000 10582.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43357e+03 2.42796e+04 1.82175e+04 1.76398e+02 3.47203e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58771e+04 -2.25708e+03 -2.59405e+05 6.00607e+02 -1.44605e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51265e+04 -8.94787e+04 1.12775e+05 2.95069e+02 -2.54167e+02 Constr. rmsd 3.00890e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5291999 vol min/aver 0.307! load imb.: force 10.4% pme mesh/force 1.081 Step Time 5292000 10584.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72329e+03 2.42404e+04 1.80509e+04 1.88404e+02 3.52773e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59415e+04 -2.61049e+03 -2.58729e+05 5.94975e+02 -1.44072e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46599e+04 -8.94125e+04 1.12805e+05 2.92571e+02 1.27327e+02 Constr. rmsd 2.89394e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5292999 vol min/aver 0.299! load imb.: force 13.4% pme mesh/force 1.112 Step Time 5293000 10586.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48548e+03 2.41257e+04 1.81303e+04 1.77401e+02 3.37956e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58608e+04 -2.40321e+03 -2.58054e+05 6.26362e+02 -1.43671e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52948e+04 -8.83767e+04 1.12816e+05 2.95969e+02 -9.31114e+01 Constr. rmsd 3.05745e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5293999 vol min/aver 0.303! load imb.: force 11.1% pme mesh/force 1.102 Step Time 5294000 10588.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36663e+03 2.37435e+04 1.82343e+04 1.78385e+02 3.51214e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59338e+04 -1.91340e+03 -2.59549e+05 6.44580e+02 -1.44849e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59221e+04 -8.89265e+04 1.12989e+05 2.99327e+02 6.89365e+02 Constr. rmsd 2.91082e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 5294999 vol min/aver 0.304! load imb.: force 11.9% pme mesh/force 1.134 Step Time 5295000 10590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29322e+03 2.45032e+04 1.81270e+04 1.77214e+02 3.48055e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58056e+04 -1.91619e+03 -2.59770e+05 6.49208e+02 -1.44650e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51645e+04 -8.94859e+04 1.13107e+05 2.95272e+02 5.41154e+02 Constr. rmsd 2.85717e-06 DD step 5295999 vol min/aver 0.294 load imb.: force 10.5% pme mesh/force 1.068 Step Time 5296000 10592.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49541e+03 2.41425e+04 1.80162e+04 1.70503e+02 3.45628e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56895e+04 -2.16551e+03 -2.59728e+05 6.22244e+02 -1.45300e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56027e+04 -8.96978e+04 1.13110e+05 2.97618e+02 1.16418e+02 Constr. rmsd 2.93320e-06 DD step 5296999 vol min/aver 0.306 load imb.: force 13.2% pme mesh/force 1.095 Step Time 5297000 10594.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47381e+03 2.42960e+04 1.81480e+04 1.67446e+02 3.46800e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57979e+04 -2.35877e+03 -2.59254e+05 6.36491e+02 -1.44625e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50032e+04 -8.96221e+04 1.13142e+05 2.94409e+02 3.13438e+02 Constr. rmsd 2.91783e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5297999 vol min/aver 0.303! load imb.: force 7.7% pme mesh/force 1.102 Step Time 5298000 10596.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51810e+03 2.43419e+04 1.81703e+04 2.14095e+02 3.39646e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54961e+04 -2.33563e+03 -2.59139e+05 6.05446e+02 -1.44733e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46636e+04 -9.00690e+04 1.13037e+05 2.92591e+02 -3.11425e+02 Constr. rmsd 2.93240e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5298999 vol min/aver 0.285! load imb.: force 13.1% pme mesh/force 1.108 Step Time 5299000 10598.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31309e+03 2.39904e+04 1.80294e+04 2.22581e+02 3.41617e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58271e+04 -2.31805e+03 -2.59163e+05 6.05666e+02 -1.45076e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51078e+04 -8.99686e+04 1.13031e+05 2.94969e+02 3.26495e+02 Constr. rmsd 2.96520e-06 DD step 5299999 vol min/aver 0.280 load imb.: force 10.1% pme mesh/force 1.113 Step Time 5300000 10600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45501e+03 2.41230e+04 1.80639e+04 2.03339e+02 3.44487e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58994e+04 -2.19993e+03 -2.59224e+05 6.33958e+02 -1.44601e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43863e+04 -9.02142e+04 1.13249e+05 2.91107e+02 1.24931e+02 Constr. rmsd 2.85488e-06 DD step 5300999 vol min/aver 0.271 load imb.: force 10.2% pme mesh/force 1.104 Step Time 5301000 10602.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57092e+03 2.47287e+04 1.81911e+04 1.79900e+02 3.49064e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57955e+04 -2.90787e+03 -2.58567e+05 6.11163e+02 -1.43907e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51285e+04 -8.87785e+04 1.13323e+05 2.95079e+02 -1.06798e+02 Constr. rmsd 3.03430e-06 DD step 5301999 vol min/aver 0.266 load imb.: force 11.8% pme mesh/force 1.106 Step Time 5302000 10604.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35038e+03 2.44430e+04 1.81072e+04 1.79630e+02 3.42169e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59079e+04 -2.21473e+03 -2.59410e+05 5.94157e+02 -1.44620e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51891e+04 -8.94314e+04 1.13281e+05 2.95404e+02 1.87550e+02 Constr. rmsd 3.00658e-06 DD step 5302999 vol min/aver 0.274 load imb.: force 9.1% pme mesh/force 1.151 Step Time 5303000 10606.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39173e+03 2.42458e+04 1.81798e+04 1.58479e+02 3.51724e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59118e+04 -2.11322e+03 -2.59495e+05 6.04729e+02 -1.44599e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58906e+04 -8.87081e+04 1.13416e+05 2.99159e+02 2.66316e+02 Constr. rmsd 2.95486e-06 DD step 5303999 vol min/aver 0.280 load imb.: force 10.1% pme mesh/force 1.127 Step Time 5304000 10608.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46031e+03 2.49013e+04 1.81702e+04 1.95193e+02 3.44471e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60807e+04 -2.17404e+03 -2.59395e+05 5.93325e+02 -1.43723e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62150e+04 -8.75081e+04 1.13400e+05 3.00895e+02 3.57267e+02 Constr. rmsd 2.98877e-06 DD step 5304999 vol min/aver 0.278 load imb.: force 9.7% pme mesh/force 1.099 Step Time 5305000 10610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48631e+03 2.41138e+04 1.81831e+04 1.57163e+02 3.38352e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56459e+04 -2.98268e+03 -2.58301e+05 6.45181e+02 -1.44668e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51280e+04 -8.95403e+04 1.13219e+05 2.95077e+02 -3.91533e+02 Constr. rmsd 3.00560e-06 DD step 5305999 vol min/aver 0.282 load imb.: force 8.2% pme mesh/force 1.180 Step Time 5306000 10612.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46681e+03 2.45759e+04 1.81789e+04 2.15275e+02 3.49428e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58612e+04 -2.62046e+03 -2.58077e+05 5.95795e+02 -1.43309e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45714e+04 -8.87379e+04 1.13349e+05 2.92097e+02 -2.23899e+02 Constr. rmsd 2.94900e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5306999 vol min/aver 0.269! load imb.: force 12.7% pme mesh/force 1.135 Step Time 5307000 10614.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45294e+03 2.42444e+04 1.82946e+04 2.17022e+02 3.41289e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56176e+04 -2.45215e+03 -2.58402e+05 6.25423e+02 -1.43989e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49219e+04 -8.90674e+04 1.13353e+05 2.93973e+02 4.71657e+02 Constr. rmsd 2.92474e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5307999 vol min/aver 0.280! load imb.: force 9.1% pme mesh/force 1.123 Step Time 5308000 10616.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67701e+03 2.44053e+04 1.81610e+04 1.98441e+02 3.46381e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56416e+04 -2.45048e+03 -2.58565e+05 5.92624e+02 -1.43876e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50179e+04 -8.88578e+04 1.13537e+05 2.94487e+02 -1.98738e+02 Constr. rmsd 2.99157e-06 DD step 5308999 vol min/aver 0.295 load imb.: force 11.8% pme mesh/force 1.157 Step Time 5309000 10618.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48334e+03 2.43198e+04 1.80359e+04 2.24881e+02 3.44177e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58872e+04 -1.79119e+03 -2.60025e+05 6.14337e+02 -1.44809e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50552e+04 -8.97540e+04 1.13453e+05 2.94687e+02 1.47682e+02 Constr. rmsd 2.79699e-06 DD step 5309999 vol min/aver 0.295 load imb.: force 14.2% pme mesh/force 1.123 Step Time 5310000 10620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43789e+03 2.38062e+04 1.81510e+04 1.72660e+02 3.47038e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58691e+04 -2.82530e+03 -2.58910e+05 6.10963e+02 -1.45217e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58743e+04 -8.93432e+04 1.13486e+05 2.99071e+02 -4.59015e+01 Constr. rmsd 2.94942e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5310999 vol min/aver 0.304! load imb.: force 10.2% pme mesh/force 1.090 Step Time 5311000 10622.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47647e+03 2.42066e+04 1.81500e+04 2.02979e+02 3.45777e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58855e+04 -2.47488e+03 -2.59390e+05 6.08071e+02 -1.44878e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51984e+04 -8.96792e+04 1.13620e+05 2.95453e+02 2.12753e+02 Constr. rmsd 2.98724e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5311999 vol min/aver 0.277! load imb.: force 9.5% pme mesh/force 1.171 Step Time 5312000 10624.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47206e+03 2.44141e+04 1.82979e+04 1.83268e+02 3.51883e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58903e+04 -2.75014e+03 -2.59153e+05 6.52161e+02 -1.44475e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52713e+04 -8.92035e+04 1.13712e+05 2.95844e+02 -1.25220e+02 Constr. rmsd 2.89682e-06 DD step 5312999 vol min/aver 0.299 load imb.: force 11.7% pme mesh/force 1.101 Step Time 5313000 10626.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41512e+03 2.39936e+04 1.82431e+04 1.92977e+02 3.55969e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57819e+04 -2.80305e+03 -2.59129e+05 6.03406e+02 -1.45142e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49207e+04 -9.02216e+04 1.13771e+05 2.93967e+02 -7.72030e+01 Constr. rmsd 3.05318e-06 DD step 5313999 vol min/aver 0.313 load imb.: force 8.4% pme mesh/force 1.158 Step Time 5314000 10628.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46844e+03 2.38660e+04 1.82597e+04 1.64653e+02 3.44027e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59091e+04 -2.09048e+03 -2.59542e+05 6.37769e+02 -1.44887e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55145e+04 -8.93722e+04 1.13760e+05 2.97145e+02 2.85763e+02 Constr. rmsd 3.14074e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5314999 vol min/aver 0.314! load imb.: force 8.0% pme mesh/force 1.167 Step Time 5315000 10630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51115e+03 2.43603e+04 1.84410e+04 2.19939e+02 3.56410e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60279e+04 -2.47010e+03 -2.59421e+05 6.05372e+02 -1.44161e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51766e+04 -8.89844e+04 1.13704e+05 2.95337e+02 -1.06084e+02 Constr. rmsd 2.96572e-06 DD step 5315999 vol min/aver 0.301 load imb.: force 8.9% pme mesh/force 1.121 Step Time 5316000 10632.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47961e+03 2.45878e+04 1.82393e+04 1.87536e+02 3.46389e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57750e+04 -2.26762e+03 -2.58937e+05 6.00406e+02 -1.43871e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59618e+04 -8.79090e+04 1.13746e+05 2.99540e+02 -2.18195e+02 Constr. rmsd 3.02505e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5316999 vol min/aver 0.294! load imb.: force 13.2% pme mesh/force 1.140 Step Time 5317000 10634.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44168e+03 2.42005e+04 1.81530e+04 2.13086e+02 3.48794e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58559e+04 -1.65275e+03 -2.60010e+05 5.69229e+02 -1.44741e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58416e+04 -8.88996e+04 1.13863e+05 2.98896e+02 3.10077e+02 Constr. rmsd 2.93315e-06 DD step 5317999 vol min/aver 0.295 load imb.: force 11.3% pme mesh/force 1.125 Step Time 5318000 10636.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67437e+03 2.43585e+04 1.81200e+04 1.65258e+02 3.43321e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57575e+04 -2.50082e+03 -2.58701e+05 6.41534e+02 -1.44052e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56808e+04 -8.83708e+04 1.13865e+05 2.98035e+02 2.46108e+02 Constr. rmsd 3.06281e-06 DD step 5318999 vol min/aver 0.313 load imb.: force 10.4% pme mesh/force 1.175 Step Time 5319000 10638.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22593e+03 2.39875e+04 1.80968e+04 1.78534e+02 3.53184e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59614e+04 -1.38735e+03 -2.60070e+05 6.41091e+02 -1.44834e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50356e+04 -8.97989e+04 1.13841e+05 2.94582e+02 5.51266e+02 Constr. rmsd 2.98440e-06 DD step 5319999 vol min/aver 0.292 load imb.: force 12.8% pme mesh/force 1.118 Step Time 5320000 10640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47029e+03 2.40638e+04 1.81014e+04 1.65702e+02 3.42102e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57062e+04 -2.07978e+03 -2.59226e+05 6.02147e+02 -1.44775e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54579e+04 -8.93176e+04 1.13884e+05 2.96843e+02 9.64175e+01 Constr. rmsd 3.05846e-06 DD step 5320999 vol min/aver 0.286 load imb.: force 14.5% pme mesh/force 1.107 Step Time 5321000 10642.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41479e+03 2.40149e+04 1.82076e+04 2.27320e+02 3.55809e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58425e+04 -2.70656e+03 -2.59027e+05 6.01008e+02 -1.44867e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55258e+04 -8.93412e+04 1.13873e+05 2.97206e+02 3.26296e+02 Constr. rmsd 2.95215e-06 DD step 5321999 vol min/aver 0.289 load imb.: force 10.0% pme mesh/force 1.126 Step Time 5322000 10644.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68443e+03 2.44939e+04 1.81318e+04 2.42191e+02 3.39811e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55482e+04 -2.57495e+03 -2.58912e+05 6.42175e+02 -1.44346e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53867e+04 -8.89592e+04 1.13978e+05 2.96461e+02 -3.74098e+02 Constr. rmsd 2.97029e-06 DD step 5322999 vol min/aver 0.281 load imb.: force 10.0% pme mesh/force 1.106 Step Time 5323000 10646.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44945e+03 2.43206e+04 1.80801e+04 2.02901e+02 3.43821e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57065e+04 -2.38322e+03 -2.59003e+05 6.06988e+02 -1.44582e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55312e+04 -8.90503e+04 1.14031e+05 2.97235e+02 8.66075e+01 Constr. rmsd 3.11554e-06 DD step 5323999 vol min/aver 0.299 load imb.: force 9.1% pme mesh/force 1.206 Step Time 5324000 10648.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63391e+03 2.43606e+04 1.80469e+04 1.83327e+02 3.37498e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56302e+04 -2.14817e+03 -2.58845e+05 6.36940e+02 -1.44126e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48759e+04 -8.92504e+04 1.14054e+05 2.93727e+02 -9.73673e+01 Constr. rmsd 2.91386e-06 DD step 5324999 vol min/aver 0.305 load imb.: force 11.1% pme mesh/force 1.094 Step Time 5325000 10650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47016e+03 2.43739e+04 1.80691e+04 2.07594e+02 3.48579e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59066e+04 -1.63783e+03 -2.60160e+05 6.28013e+02 -1.44656e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50274e+04 -8.96290e+04 1.14006e+05 2.94538e+02 3.87209e+02 Constr. rmsd 2.96988e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5325999 vol min/aver 0.295! load imb.: force 10.5% pme mesh/force 1.110 Step Time 5326000 10652.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54312e+03 2.46626e+04 1.81646e+04 1.97969e+02 3.47827e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56422e+04 -1.89358e+03 -2.58202e+05 6.32544e+02 -1.42774e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56123e+04 -8.71621e+04 1.13986e+05 2.97669e+02 -6.86271e+01 Constr. rmsd 3.12185e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5326999 vol min/aver 0.282! load imb.: force 11.1% pme mesh/force 1.092 Step Time 5327000 10654.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33672e+03 2.45662e+04 1.81900e+04 1.48810e+02 3.49691e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56175e+04 -1.54082e+03 -2.58860e+05 6.17231e+02 -1.43427e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54838e+04 -8.79431e+04 1.13979e+05 2.96981e+02 3.31638e+02 Constr. rmsd 3.08387e-06 DD step 5327999 vol min/aver 0.291 load imb.: force 15.5% pme mesh/force 1.136 Step Time 5328000 10656.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.74551e+03 2.47612e+04 1.82567e+04 1.88645e+02 3.52374e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56111e+04 -2.94872e+03 -2.57363e+05 6.27456e+02 -1.42597e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59777e+04 -8.66198e+04 1.14091e+05 2.99625e+02 -3.65756e+02 Constr. rmsd 2.96029e-06 DD step 5328999 vol min/aver 0.305 load imb.: force 10.2% pme mesh/force 1.126 Step Time 5329000 10658.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68285e+03 2.50056e+04 1.82454e+04 2.06632e+02 3.39895e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55226e+04 -2.44496e+03 -2.57953e+05 6.15906e+02 -1.42720e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56159e+04 -8.71037e+04 1.14221e+05 2.97688e+02 -2.93894e+02 Constr. rmsd 3.18881e-06 DD step 5329999 vol min/aver 0.310 load imb.: force 10.1% pme mesh/force 1.115 Step Time 5330000 10660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47194e+03 2.47002e+04 1.80792e+04 1.98295e+02 3.43084e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57672e+04 -2.51682e+03 -2.57734e+05 6.17858e+02 -1.42985e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49266e+04 -8.80588e+04 1.14099e+05 2.93999e+02 2.61296e+02 Constr. rmsd 2.92146e-06 DD step 5330999 vol min/aver 0.286 load imb.: force 13.2% pme mesh/force 1.089 Step Time 5331000 10662.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56651e+03 2.40385e+04 1.82220e+04 2.29445e+02 3.47288e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56083e+04 -2.30850e+03 -2.58632e+05 6.19471e+02 -1.44183e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47106e+04 -8.94728e+04 1.14149e+05 2.92842e+02 6.60039e+00 Constr. rmsd 3.01579e-06 DD step 5331999 vol min/aver 0.296 load imb.: force 9.9% pme mesh/force 1.138 Step Time 5332000 10664.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59857e+03 2.44889e+04 1.79830e+04 1.54788e+02 3.50832e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56802e+04 -2.08551e+03 -2.58855e+05 5.99629e+02 -1.43927e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54662e+04 -8.84607e+04 1.14176e+05 2.96887e+02 -3.19955e+02 Constr. rmsd 2.91611e-06 DD step 5332999 vol min/aver 0.291 load imb.: force 14.4% pme mesh/force 1.120 Step Time 5333000 10666.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57035e+03 2.46559e+04 1.80388e+04 1.62092e+02 3.38938e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54471e+04 -2.54292e+03 -2.58323e+05 6.47336e+02 -1.43955e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53913e+04 -8.85641e+04 1.14327e+05 2.96486e+02 -2.44478e+02 Constr. rmsd 2.95721e-06 DD step 5333999 vol min/aver 0.295 load imb.: force 11.0% pme mesh/force 1.118 Step Time 5334000 10668.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56481e+03 2.44086e+04 1.81502e+04 1.57068e+02 3.53732e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57434e+04 -2.15173e+03 -2.59184e+05 6.23991e+02 -1.44151e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54946e+04 -8.86560e+04 1.14432e+05 2.97039e+02 2.55915e+02 Constr. rmsd 2.98727e-06 DD step 5334999 vol min/aver 0.288 load imb.: force 8.8% pme mesh/force 1.111 Step Time 5335000 10670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49624e+03 2.47943e+04 1.79880e+04 1.68425e+02 3.45543e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57395e+04 -2.70032e+03 -2.58798e+05 6.58195e+02 -1.44199e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55424e+04 -8.86562e+04 1.14437e+05 2.97295e+02 -2.18266e+02 Constr. rmsd 2.91774e-06 DD step 5335999 vol min/aver 0.278 load imb.: force 11.6% pme mesh/force 1.106 Step Time 5336000 10672.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53104e+03 2.44574e+04 1.82745e+04 2.07865e+02 3.41515e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57301e+04 -2.61743e+03 -2.58155e+05 6.23264e+02 -1.43533e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51810e+04 -8.83520e+04 1.14493e+05 2.95361e+02 -1.01137e+02 Constr. rmsd 3.00329e-06 DD step 5336999 vol min/aver 0.279 load imb.: force 10.2% pme mesh/force 1.134 Step Time 5337000 10674.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40668e+03 2.41690e+04 1.79692e+04 1.61865e+02 3.41348e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56992e+04 -1.70334e+03 -2.59456e+05 6.04865e+02 -1.44735e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56380e+04 -8.90971e+04 1.14272e+05 2.97806e+02 4.61167e+02 Constr. rmsd 2.99012e-06 DD step 5337999 vol min/aver 0.265 load imb.: force 11.2% pme mesh/force 1.132 Step Time 5338000 10676.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50645e+03 2.43833e+04 1.79598e+04 1.57222e+02 3.48058e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58231e+04 -1.67531e+03 -2.59213e+05 6.07987e+02 -1.43970e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57130e+04 -8.82565e+04 1.14415e+05 2.98208e+02 2.95379e+02 Constr. rmsd 2.99875e-06 DD step 5338999 vol min/aver 0.273 load imb.: force 10.2% pme mesh/force 1.138 Step Time 5339000 10678.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55984e+03 2.40661e+04 1.78776e+04 1.87929e+02 3.47398e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60438e+04 -2.76623e+03 -2.57854e+05 6.71158e+02 -1.43739e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54903e+04 -8.82492e+04 1.14420e+05 2.97016e+02 -2.03294e+02 Constr. rmsd 3.15192e-06 DD step 5339999 vol min/aver 0.254 load imb.: force 10.7% pme mesh/force 1.153 Step Time 5340000 10680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61521e+03 2.39492e+04 1.79934e+04 2.13342e+02 3.55498e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59246e+04 -2.61841e+03 -2.58138e+05 6.24965e+02 -1.43881e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54082e+04 -8.84726e+04 1.14657e+05 2.96576e+02 -2.19424e+02 Constr. rmsd 2.96275e-06 DD step 5340999 vol min/aver 0.255 load imb.: force 10.7% pme mesh/force 1.092 Step Time 5341000 10682.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42173e+03 2.42873e+04 1.80515e+04 1.45585e+02 3.44486e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59048e+04 -2.38638e+03 -2.58784e+05 6.52848e+02 -1.44262e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53159e+04 -8.89463e+04 1.14616e+05 2.96082e+02 -3.16633e+01 Constr. rmsd 2.96638e-06 DD step 5341999 vol min/aver 0.264 load imb.: force 9.5% pme mesh/force 1.090 Step Time 5342000 10684.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45852e+03 2.41964e+04 1.81767e+04 1.72849e+02 3.42146e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57273e+04 -1.74089e+03 -2.59337e+05 6.30762e+02 -1.44294e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49909e+04 -8.93036e+04 1.14737e+05 2.94343e+02 2.39744e+02 Constr. rmsd 2.91083e-06 DD step 5342999 vol min/aver 0.266 load imb.: force 12.1% pme mesh/force 1.123 Step Time 5343000 10686.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57668e+03 2.41256e+04 1.80490e+04 1.97302e+02 3.46705e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60322e+04 -2.57524e+03 -2.58844e+05 6.26885e+02 -1.44345e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58228e+04 -8.85221e+04 1.14693e+05 2.98796e+02 -1.20478e+02 Constr. rmsd 3.05741e-06 DD step 5343999 vol min/aver 0.285 load imb.: force 11.7% pme mesh/force 1.120 Step Time 5344000 10688.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48459e+03 2.44704e+04 1.80927e+04 1.90575e+02 3.38099e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59391e+04 -2.15453e+03 -2.58573e+05 6.51433e+02 -1.43518e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51317e+04 -8.83864e+04 1.14663e+05 2.95096e+02 -1.55358e+02 Constr. rmsd 3.03343e-06 DD step 5344999 vol min/aver 0.290 load imb.: force 11.2% pme mesh/force 1.148 Step Time 5345000 10690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34897e+03 2.41914e+04 1.80803e+04 1.63706e+02 3.50353e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59223e+04 -2.57414e+03 -2.58986e+05 5.94258e+02 -1.44756e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49696e+04 -8.97860e+04 1.14743e+05 2.94229e+02 1.96370e+02 Constr. rmsd 3.01542e-06 DD step 5345999 vol min/aver 0.300 load imb.: force 9.4% pme mesh/force 1.140 Step Time 5346000 10692.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47407e+03 2.42182e+04 1.80524e+04 1.87701e+02 3.42603e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60049e+04 -2.02739e+03 -2.58954e+05 6.09604e+02 -1.44009e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50827e+04 -8.89259e+04 1.14747e+05 2.94834e+02 8.94482e+01 Constr. rmsd 3.08601e-06 DD step 5346999 vol min/aver 0.287 load imb.: force 12.9% pme mesh/force 1.142 Step Time 5347000 10694.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57715e+03 2.39770e+04 1.81046e+04 1.74518e+02 3.42037e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59371e+04 -2.21526e+03 -2.58906e+05 6.14733e+02 -1.44316e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54790e+04 -8.88369e+04 1.14723e+05 2.96955e+02 -1.24390e+02 Constr. rmsd 3.06420e-06 DD step 5347999 vol min/aver 0.291 load imb.: force 10.0% pme mesh/force 1.187 Step Time 5348000 10696.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39901e+03 2.41767e+04 1.81869e+04 1.75409e+02 3.44964e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57961e+04 -2.17190e+03 -2.58799e+05 6.17809e+02 -1.44169e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55279e+04 -8.86414e+04 1.14885e+05 2.97217e+02 2.52369e+02 Constr. rmsd 3.06972e-06 DD step 5348999 vol min/aver 0.289 load imb.: force 10.6% pme mesh/force 1.138 Step Time 5349000 10698.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53651e+03 2.45283e+04 1.81148e+04 1.65917e+02 3.47037e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58590e+04 -2.75430e+03 -2.58591e+05 6.42382e+02 -1.44028e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58885e+04 -8.81393e+04 1.14908e+05 2.99147e+02 -1.55256e+02 Constr. rmsd 3.07051e-06 DD step 5349999 vol min/aver 0.281 load imb.: force 10.7% pme mesh/force 1.147 Step Time 5350000 10700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51395e+03 2.41426e+04 1.81365e+04 2.01314e+02 3.44259e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60398e+04 -2.16184e+03 -2.59613e+05 6.14731e+02 -1.44683e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56258e+04 -8.90572e+04 1.15056e+05 2.97741e+02 -3.77547e+01 Constr. rmsd 2.88494e-06 DD step 5350999 vol min/aver 0.272 load imb.: force 8.8% pme mesh/force 1.124 Step Time 5351000 10702.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54945e+03 2.40177e+04 1.79931e+04 1.84084e+02 3.32005e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59030e+04 -1.38854e+03 -2.60351e+05 5.98225e+02 -1.45174e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49990e+04 -9.01750e+04 1.15149e+05 2.94386e+02 7.77686e+01 Constr. rmsd 2.94092e-06 DD step 5351999 vol min/aver 0.284 load imb.: force 11.1% pme mesh/force 1.113 Step Time 5352000 10704.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46574e+03 2.41184e+04 1.80684e+04 1.95335e+02 3.43710e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57214e+04 -1.89378e+03 -2.59574e+05 6.01011e+02 -1.44860e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52523e+04 -8.96077e+04 1.15147e+05 2.95742e+02 3.88581e+01 Constr. rmsd 3.06198e-06 DD step 5352999 vol min/aver 0.289 load imb.: force 9.9% pme mesh/force 1.109 Step Time 5353000 10706.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42168e+03 2.46146e+04 1.83331e+04 1.57982e+02 3.44170e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57784e+04 -2.68733e+03 -2.58538e+05 6.61787e+02 -1.43816e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53906e+04 -8.84257e+04 1.15180e+05 2.96482e+02 -3.55690e+02 Constr. rmsd 3.13318e-06 DD step 5353999 vol min/aver 0.271 load imb.: force 10.4% pme mesh/force 1.090 Step Time 5354000 10708.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31008e+03 2.41586e+04 1.81207e+04 1.60166e+02 3.57728e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60091e+04 -2.24660e+03 -2.59328e+05 6.08875e+02 -1.44630e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58008e+04 -8.88295e+04 1.14948e+05 2.98678e+02 6.06439e+02 Constr. rmsd 3.10383e-06 DD step 5354999 vol min/aver 0.306 load imb.: force 11.3% pme mesh/force 1.096 Step Time 5355000 10710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36502e+03 2.44778e+04 1.79875e+04 1.83897e+02 3.41199e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59438e+04 -1.89413e+03 -2.59071e+05 6.85861e+02 -1.43910e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58571e+04 -8.80527e+04 1.15109e+05 2.98979e+02 3.05293e+02 Constr. rmsd 3.19533e-06 DD step 5355999 vol min/aver 0.319 load imb.: force 13.4% pme mesh/force 1.103 Step Time 5356000 10712.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39796e+03 2.42423e+04 1.80661e+04 2.29305e+02 3.44194e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58224e+04 -2.62687e+03 -2.58843e+05 6.74499e+02 -1.44595e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52065e+04 -8.93888e+04 1.15123e+05 2.95497e+02 1.99754e+02 Constr. rmsd 3.07696e-06 DD step 5356999 vol min/aver 0.311 load imb.: force 12.7% pme mesh/force 1.095 Step Time 5357000 10714.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59429e+03 2.40782e+04 1.81099e+04 2.05050e+02 3.46959e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60739e+04 -1.61887e+03 -2.60012e+05 5.91661e+02 -1.44508e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51281e+04 -8.93796e+04 1.15189e+05 2.95077e+02 1.33536e+02 Constr. rmsd 2.96482e-06 DD step 5357999 vol min/aver 0.325 load imb.: force 10.8% pme mesh/force 1.081 Step Time 5358000 10716.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65859e+03 2.43964e+04 1.78862e+04 1.78746e+02 3.37683e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58536e+04 -2.54227e+03 -2.58224e+05 6.43725e+02 -1.43773e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53299e+04 -8.84427e+04 1.14984e+05 2.96157e+02 -4.70776e+02 Constr. rmsd 2.93965e-06 DD step 5358999 vol min/aver 0.309 load imb.: force 11.5% pme mesh/force 1.093 Step Time 5359000 10718.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37550e+03 2.43054e+04 1.79593e+04 1.95647e+02 3.44423e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60278e+04 -2.26093e+03 -2.59408e+05 6.35500e+02 -1.44725e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59149e+04 -8.88104e+04 1.15063e+05 2.99289e+02 3.64696e+02 Constr. rmsd 3.15848e-06 DD step 5359999 vol min/aver 0.313 load imb.: force 10.1% pme mesh/force 1.104 Step Time 5360000 10720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51115e+03 2.40729e+04 1.81296e+04 1.87898e+02 3.46017e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60721e+04 -2.03710e+03 -2.59430e+05 6.13856e+02 -1.44419e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49190e+04 -8.94999e+04 1.15172e+05 2.93958e+02 -5.26574e+01 Constr. rmsd 3.09404e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5360999 vol min/aver 0.291! load imb.: force 10.8% pme mesh/force 1.111 Step Time 5361000 10722.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53027e+03 2.48185e+04 1.80562e+04 1.64638e+02 3.37204e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56561e+04 -2.00330e+03 -2.58750e+05 6.15735e+02 -1.43540e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56995e+04 -8.78401e+04 1.15382e+05 2.98136e+02 -1.06493e+02 Constr. rmsd 3.00807e-06 DD step 5361999 vol min/aver 0.293 load imb.: force 12.5% pme mesh/force 1.135 Step Time 5362000 10724.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55787e+03 2.44363e+04 1.81564e+04 2.03737e+02 3.43220e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57900e+04 -2.41512e+03 -2.58188e+05 6.29101e+02 -1.43397e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56186e+04 -8.77785e+04 1.15419e+05 2.97703e+02 1.60986e+02 Constr. rmsd 3.06089e-06 DD step 5362999 vol min/aver 0.309 load imb.: force 10.1% pme mesh/force 1.112 Step Time 5363000 10726.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44108e+03 2.44645e+04 1.80884e+04 2.18993e+02 3.49913e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59911e+04 -2.89403e+03 -2.57672e+05 6.69383e+02 -1.43193e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.65666e+04 -8.66268e+04 1.15362e+05 3.02777e+02 -1.15213e+02 Constr. rmsd 3.09512e-06 DD step 5363999 vol min/aver 0.327 load imb.: force 10.0% pme mesh/force 1.075 Step Time 5364000 10728.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32187e+03 2.41882e+04 1.78762e+04 1.86541e+02 3.42921e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60088e+04 -1.86516e+03 -2.59586e+05 6.55525e+02 -1.44784e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52901e+04 -8.94942e+04 1.15417e+05 2.95944e+02 2.47100e+02 Constr. rmsd 2.93691e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5364999 vol min/aver 0.331! load imb.: force 9.1% pme mesh/force 1.123 Step Time 5365000 10730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51012e+03 2.42949e+04 1.78968e+04 2.43049e+02 3.42751e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58901e+04 -2.77401e+03 -2.58008e+05 6.17545e+02 -1.43902e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54376e+04 -8.84646e+04 1.15518e+05 2.96734e+02 -2.40598e+02 Constr. rmsd 3.00582e-06 DD step 5365999 vol min/aver 0.328 load imb.: force 7.7% pme mesh/force 1.128 Step Time 5366000 10732.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51917e+03 2.41830e+04 1.79541e+04 1.93267e+02 3.42736e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60220e+04 -2.26268e+03 -2.58161e+05 5.81332e+02 -1.43543e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53690e+04 -8.81742e+04 1.15422e+05 2.96367e+02 1.50915e+01 Constr. rmsd 3.07211e-06 DD step 5366999 vol min/aver 0.320 load imb.: force 10.9% pme mesh/force 1.117 Step Time 5367000 10734.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42151e+03 2.39808e+04 1.80429e+04 2.08561e+02 3.45743e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60416e+04 -2.22910e+03 -2.58606e+05 6.07262e+02 -1.44075e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56450e+04 -8.84300e+04 1.15494e+05 2.97844e+02 3.81056e+02 Constr. rmsd 3.07782e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5367999 vol min/aver 0.312! load imb.: force 9.5% pme mesh/force 1.115 Step Time 5368000 10736.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49916e+03 2.40920e+04 1.77543e+04 1.83215e+02 3.43040e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60936e+04 -2.57764e+03 -2.59045e+05 6.14458e+02 -1.44955e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48473e+04 -9.01081e+04 1.15528e+05 2.93574e+02 -2.97963e+02 Constr. rmsd 2.96561e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5368999 vol min/aver 0.313! load imb.: force 10.1% pme mesh/force 1.146 Step Time 5369000 10738.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55325e+03 2.40124e+04 1.78225e+04 1.80635e+02 3.50233e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62056e+04 -1.72634e+03 -2.59537e+05 6.16240e+02 -1.44370e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50736e+04 -8.92963e+04 1.15507e+05 2.94786e+02 2.56331e+02 Constr. rmsd 2.91008e-06 DD step 5369999 vol min/aver 0.306 load imb.: force 12.3% pme mesh/force 1.112 Step Time 5370000 10740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52518e+03 2.41553e+04 1.77523e+04 1.86315e+02 3.42674e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60960e+04 -2.77545e+03 -2.57922e+05 6.15084e+02 -1.43941e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53388e+04 -8.86019e+04 1.15512e+05 2.96205e+02 -4.63879e+02 Constr. rmsd 3.08404e-06 DD step 5370999 vol min/aver 0.305 load imb.: force 15.2% pme mesh/force 1.057 Step Time 5371000 10742.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40572e+03 2.40990e+04 1.79193e+04 1.64645e+02 3.50540e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62106e+04 -1.98074e+03 -2.58899e+05 6.08953e+02 -1.43966e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57440e+04 -8.82223e+04 1.15475e+05 2.98374e+02 -2.60488e+02 Constr. rmsd 3.06260e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5371999 vol min/aver 0.294! load imb.: force 13.9% pme mesh/force 1.122 Step Time 5372000 10744.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51941e+03 2.43074e+04 1.80241e+04 1.80226e+02 3.44297e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57395e+04 -1.48463e+03 -2.59348e+05 6.51992e+02 -1.43967e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52607e+04 -8.87067e+04 1.15665e+05 2.95787e+02 2.59830e+02 Constr. rmsd 2.86940e-06 DD step 5372999 vol min/aver 0.296 load imb.: force 13.3% pme mesh/force 1.155 Step Time 5373000 10746.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62375e+03 2.40620e+04 1.80822e+04 1.86599e+02 3.37870e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58348e+04 -2.60044e+03 -2.57990e+05 6.66420e+02 -1.43755e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45347e+04 -8.92207e+04 1.15817e+05 2.91901e+02 -1.43506e+02 Constr. rmsd 3.04130e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5373999 vol min/aver 0.285! load imb.: force 9.7% pme mesh/force 1.106 Step Time 5374000 10748.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59904e+03 2.41803e+04 1.79655e+04 1.69820e+02 3.41736e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57435e+04 -2.55672e+03 -2.57832e+05 6.82285e+02 -1.43631e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53961e+04 -8.82352e+04 1.15840e+05 2.96512e+02 1.00984e+02 Constr. rmsd 3.14749e-06 DD step 5374999 vol min/aver 0.293 load imb.: force 12.5% pme mesh/force 1.093 Step Time 5375000 10750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28953e+03 2.43871e+04 1.80349e+04 1.98157e+02 3.52201e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55813e+04 -2.28815e+03 -2.58428e+05 6.25633e+02 -1.44077e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51019e+04 -8.89751e+04 1.15890e+05 2.94937e+02 2.95805e+02 Constr. rmsd 3.13799e-06 DD step 5375999 vol min/aver 0.273 load imb.: force 11.9% pme mesh/force 1.137 Step Time 5376000 10752.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59763e+03 2.39648e+04 1.80841e+04 2.19840e+02 3.37756e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56380e+04 -1.87504e+03 -2.58804e+05 6.08282e+02 -1.44189e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53116e+04 -8.88774e+04 1.15768e+05 2.96059e+02 -3.22959e+02 Constr. rmsd 3.15604e-06 DD step 5376999 vol min/aver 0.283 load imb.: force 11.3% pme mesh/force 1.121 Step Time 5377000 10754.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33185e+03 2.42167e+04 1.81168e+04 1.87056e+02 3.40705e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57593e+04 -2.21390e+03 -2.58595e+05 6.28745e+02 -1.44161e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50602e+04 -8.91009e+04 1.15921e+05 2.94714e+02 -1.81369e+02 Constr. rmsd 3.08391e-06 DD step 5377999 vol min/aver 0.292 load imb.: force 11.3% pme mesh/force 1.125 Step Time 5378000 10756.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49875e+03 2.43117e+04 1.79211e+04 1.70255e+02 3.36531e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59414e+04 -2.35643e+03 -2.59024e+05 5.97419e+02 -1.44574e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53041e+04 -8.92701e+04 1.16073e+05 2.96019e+02 -1.46369e+02 Constr. rmsd 2.85250e-06 DD step 5378999 vol min/aver 0.291 load imb.: force 9.1% pme mesh/force 1.130 Step Time 5379000 10758.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49462e+03 2.42319e+04 1.79076e+04 1.91763e+02 3.35990e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55928e+04 -2.33204e+03 -2.58522e+05 6.54048e+02 -1.44422e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54823e+04 -8.89394e+04 1.16058e+05 2.96973e+02 -1.46503e+02 Constr. rmsd 3.06107e-06 DD step 5379999 vol min/aver 0.287 load imb.: force 9.6% pme mesh/force 1.154 Step Time 5380000 10760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45251e+03 2.42673e+04 1.79926e+04 1.68472e+02 3.41245e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58058e+04 -2.65164e+03 -2.58052e+05 6.50890e+02 -1.43953e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55882e+04 -8.83651e+04 1.16059e+05 2.97540e+02 5.36016e+01 Constr. rmsd 3.06563e-06 DD step 5380999 vol min/aver 0.278 load imb.: force 14.2% pme mesh/force 1.084 Step Time 5381000 10762.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30409e+03 2.45049e+04 1.79401e+04 1.77228e+02 3.46955e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60972e+04 -2.67130e+03 -2.58597e+05 6.24650e+02 -1.44151e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46515e+04 -8.94990e+04 1.16132e+05 2.92526e+02 1.85831e+02 Constr. rmsd 3.10648e-06 DD step 5381999 vol min/aver 0.279 load imb.: force 8.1% pme mesh/force 1.093 Step Time 5382000 10764.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54479e+03 2.43204e+04 1.81039e+04 1.58143e+02 3.39821e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61849e+04 -2.31823e+03 -2.59565e+05 6.50391e+02 -1.44523e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52695e+04 -8.92535e+04 1.16258e+05 2.95834e+02 -2.83764e+02 Constr. rmsd 3.04119e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5382999 vol min/aver 0.277! load imb.: force 10.2% pme mesh/force 1.123 Step Time 5383000 10766.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51723e+03 2.44463e+04 1.81874e+04 1.65904e+02 3.49926e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61098e+04 -2.35336e+03 -2.59437e+05 6.36326e+02 -1.44228e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52979e+04 -8.89306e+04 1.16319e+05 2.95986e+02 -5.40289e+01 Constr. rmsd 3.07343e-06 DD step 5383999 vol min/aver 0.267 load imb.: force 9.5% pme mesh/force 1.113 Step Time 5384000 10768.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35817e+03 2.44429e+04 1.80777e+04 1.88578e+02 3.44721e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58519e+04 -2.12817e+03 -2.59848e+05 6.57463e+02 -1.44952e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57588e+04 -8.91931e+04 1.16374e+05 2.98453e+02 9.11274e+01 Constr. rmsd 3.13083e-06 DD step 5384999 vol min/aver 0.257 load imb.: force 11.3% pme mesh/force 1.091 Step Time 5385000 10770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32718e+03 2.39015e+04 1.79115e+04 1.87138e+02 3.49445e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60044e+04 -2.02022e+03 -2.59494e+05 6.12255e+02 -1.45076e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53691e+04 -8.97071e+04 1.16390e+05 2.96367e+02 -3.06171e+01 Constr. rmsd 3.06546e-06 DD step 5385999 vol min/aver 0.264 load imb.: force 8.5% pme mesh/force 1.135 Step Time 5386000 10772.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42686e+03 2.42395e+04 1.78339e+04 1.75101e+02 3.28486e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57507e+04 -2.68473e+03 -2.58737e+05 6.23331e+02 -1.45087e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51442e+04 -8.99430e+04 1.16322e+05 2.95163e+02 -5.12054e+02 Constr. rmsd 3.02119e-06 DD step 5386999 vol min/aver 0.282 load imb.: force 10.7% pme mesh/force 1.098 Step Time 5387000 10774.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45006e+03 2.47269e+04 1.81504e+04 1.82184e+02 3.47431e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58703e+04 -2.32197e+03 -2.59595e+05 6.72443e+02 -1.44390e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50277e+04 -8.93624e+04 1.16468e+05 2.94540e+02 5.21695e+01 Constr. rmsd 2.86081e-06 DD step 5387999 vol min/aver 0.290 load imb.: force 8.8% pme mesh/force 1.111 Step Time 5388000 10776.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38532e+03 2.45103e+04 1.80782e+04 2.19890e+02 3.38000e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57783e+04 -3.08167e+03 -2.58426e+05 6.31359e+02 -1.44524e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55240e+04 -8.90000e+04 1.16471e+05 2.97196e+02 -5.00846e+02 Constr. rmsd 3.01038e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5388999 vol min/aver 0.273! load imb.: force 9.1% pme mesh/force 1.134 Step Time 5389000 10778.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24695e+03 2.43721e+04 1.80664e+04 1.77304e+02 3.42328e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59579e+04 -2.57538e+03 -2.59013e+05 6.14817e+02 -1.44730e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48206e+04 -8.99091e+04 1.16628e+05 2.93432e+02 3.67210e+02 Constr. rmsd 3.07094e-06 DD step 5389999 vol min/aver 0.288 load imb.: force 10.6% pme mesh/force 1.078 Step Time 5390000 10780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39120e+03 2.42528e+04 1.80371e+04 2.02485e+02 3.40059e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59875e+04 -1.94511e+03 -2.59559e+05 6.39283e+02 -1.44593e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53036e+04 -8.92894e+04 1.16674e+05 2.96017e+02 4.56283e+01 Constr. rmsd 2.90629e-06 DD step 5390999 vol min/aver 0.280 load imb.: force 10.1% pme mesh/force 1.100 Step Time 5391000 10782.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55684e+03 2.46388e+04 1.82295e+04 1.86750e+02 3.32298e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57890e+04 -3.27117e+03 -2.58430e+05 5.89076e+02 -1.44388e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47655e+04 -8.96226e+04 1.16688e+05 2.93137e+02 -6.35723e+02 Constr. rmsd 2.88719e-06 DD step 5391999 vol min/aver 0.278 load imb.: force 9.4% pme mesh/force 1.110 Step Time 5392000 10784.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37721e+03 2.43759e+04 1.80461e+04 1.65368e+02 3.40186e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58116e+04 -2.38529e+03 -2.59255e+05 5.89188e+02 -1.44873e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50865e+04 -8.97868e+04 1.16730e+05 2.94854e+02 -9.79161e+01 Constr. rmsd 2.93767e-06 DD step 5392999 vol min/aver 0.282 load imb.: force 10.2% pme mesh/force 1.126 Step Time 5393000 10786.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44068e+03 2.44908e+04 1.82246e+04 2.23928e+02 3.35119e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57196e+04 -2.12995e+03 -2.59078e+05 6.34602e+02 -1.44123e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51968e+04 -8.89261e+04 1.16765e+05 2.95445e+02 -5.12041e+01 Constr. rmsd 3.06957e-06 DD step 5393999 vol min/aver 0.278 load imb.: force 9.6% pme mesh/force 1.133 Step Time 5394000 10788.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61117e+03 2.45164e+04 1.80204e+04 1.93138e+02 3.38314e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56380e+04 -2.09200e+03 -2.58788e+05 6.23522e+02 -1.43894e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51079e+04 -8.87863e+04 1.16722e+05 2.94969e+02 6.59370e+01 Constr. rmsd 2.95759e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5394999 vol min/aver 0.271! load imb.: force 10.5% pme mesh/force 1.121 Step Time 5395000 10790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40054e+03 2.39675e+04 1.81292e+04 1.99598e+02 3.45008e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58273e+04 -2.27719e+03 -2.59261e+05 6.15455e+02 -1.44949e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46142e+04 -9.03346e+04 1.16875e+05 2.92327e+02 1.23858e+02 Constr. rmsd 2.89556e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5395999 vol min/aver 0.265! load imb.: force 9.6% pme mesh/force 1.117 Step Time 5396000 10792.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35263e+03 2.42157e+04 1.79166e+04 2.18394e+02 3.39590e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57726e+04 -2.61357e+03 -2.59434e+05 6.52603e+02 -1.45523e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51615e+04 -9.03613e+04 1.16906e+05 2.95256e+02 3.14450e+01 Constr. rmsd 2.95117e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5396999 vol min/aver 0.276! load imb.: force 9.8% pme mesh/force 1.102 Step Time 5397000 10794.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54641e+03 2.43042e+04 1.80711e+04 1.96586e+02 3.40328e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57885e+04 -1.95278e+03 -2.60122e+05 6.34906e+02 -1.45130e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43259e+04 -9.08043e+04 1.16942e+05 2.90784e+02 4.86973e+01 Constr. rmsd 2.96113e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5397999 vol min/aver 0.278! load imb.: force 11.0% pme mesh/force 1.111 Step Time 5398000 10796.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34317e+03 2.38652e+04 1.80848e+04 1.61133e+02 3.57115e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58771e+04 -2.48568e+03 -2.59392e+05 6.68533e+02 -1.45307e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48322e+04 -9.04747e+04 1.16934e+05 2.93493e+02 3.27567e+02 Constr. rmsd 2.99152e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5398999 vol min/aver 0.259! load imb.: force 9.6% pme mesh/force 1.117 Step Time 5399000 10798.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43194e+03 2.43456e+04 1.80625e+04 1.92259e+02 3.38985e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55115e+04 -2.89905e+03 -2.58653e+05 6.43018e+02 -1.44976e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44036e+04 -9.05720e+04 1.16926e+05 2.91199e+02 -2.68519e+02 Constr. rmsd 2.87435e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5399999 vol min/aver 0.276! load imb.: force 8.8% pme mesh/force 1.097 Step Time 5400000 10800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50623e+03 2.40288e+04 1.78987e+04 1.96564e+02 3.46799e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58034e+04 -2.68305e+03 -2.59253e+05 6.21750e+02 -1.45412e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51696e+04 -9.02427e+04 1.16944e+05 2.95299e+02 -4.24507e+02 Constr. rmsd 3.03632e-06 DD step 5400999 vol min/aver 0.274 load imb.: force 9.9% pme mesh/force 1.131 Step Time 5401000 10802.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48757e+03 2.42367e+04 1.79592e+04 1.68221e+02 3.43622e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59066e+04 -2.10372e+03 -2.58958e+05 6.35601e+02 -1.44231e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49725e+04 -8.92585e+04 1.16881e+05 2.94245e+02 -2.73294e+02 Constr. rmsd 3.03102e-06 DD step 5401999 vol min/aver 0.273 load imb.: force 10.2% pme mesh/force 1.091 Step Time 5402000 10804.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49827e+03 2.43140e+04 1.81515e+04 1.74569e+02 3.44951e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60077e+04 -2.44308e+03 -2.58858e+05 6.52785e+02 -1.44053e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47503e+04 -8.93028e+04 1.17267e+05 2.93055e+02 1.36593e+02 Constr. rmsd 2.90322e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5402999 vol min/aver 0.294! load imb.: force 9.5% pme mesh/force 1.093 Step Time 5403000 10806.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64488e+03 2.42894e+04 1.83763e+04 1.53633e+02 3.55336e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61181e+04 -2.78417e+03 -2.58843e+05 6.35249e+02 -1.43856e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52307e+04 -8.86252e+04 1.17160e+05 2.95626e+02 5.03605e+01 Constr. rmsd 3.07023e-06 DD step 5403999 vol min/aver 0.278 load imb.: force 9.7% pme mesh/force 1.112 Step Time 5404000 10808.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45120e+03 2.43649e+04 1.80362e+04 1.54882e+02 3.38934e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59873e+04 -2.65198e+03 -2.59031e+05 6.72424e+02 -1.44627e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54829e+04 -8.91438e+04 1.17307e+05 2.96976e+02 -3.75178e+02 Constr. rmsd 3.01702e-06 DD step 5404999 vol min/aver 0.289 load imb.: force 9.5% pme mesh/force 1.100 Step Time 5405000 10810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51940e+03 2.40988e+04 1.80239e+04 1.68826e+02 3.46565e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59778e+04 -2.49239e+03 -2.58711e+05 6.42256e+02 -1.44306e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51401e+04 -8.91661e+04 1.17157e+05 2.95142e+02 3.09377e+00 Constr. rmsd 3.01864e-06 DD step 5405999 vol min/aver 0.289 load imb.: force 12.2% pme mesh/force 1.100 Step Time 5406000 10812.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42183e+03 2.41034e+04 1.81424e+04 1.94066e+02 3.50363e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59054e+04 -1.70277e+03 -2.59253e+05 6.52553e+02 -1.44032e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56577e+04 -8.83748e+04 1.17067e+05 2.97912e+02 -1.61534e+02 Constr. rmsd 3.13165e-06 DD step 5406999 vol min/aver 0.303 load imb.: force 9.6% pme mesh/force 1.103 Step Time 5407000 10814.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62191e+03 2.45165e+04 1.81063e+04 1.79614e+02 3.35885e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56784e+04 -2.78544e+03 -2.58192e+05 6.18076e+02 -1.43897e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51171e+04 -8.87801e+04 1.17242e+05 2.95018e+02 -2.79700e+02 Constr. rmsd 2.98660e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5407999 vol min/aver 0.290! load imb.: force 9.9% pme mesh/force 1.110 Step Time 5408000 10816.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52467e+03 2.44133e+04 1.80278e+04 1.88686e+02 3.44263e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56884e+04 -2.43296e+03 -2.58422e+05 6.09429e+02 -1.43960e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49439e+04 -8.90157e+04 1.17346e+05 2.94091e+02 2.48029e+02 Constr. rmsd 2.98683e-06 DD step 5408999 vol min/aver 0.290 load imb.: force 8.6% pme mesh/force 1.089 Step Time 5409000 10818.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35847e+03 2.47184e+04 1.80262e+04 2.40258e+02 3.36043e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55810e+04 -2.80200e+03 -2.57666e+05 6.21297e+02 -1.43562e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53021e+04 -8.82602e+04 1.17152e+05 2.96009e+02 -6.10983e+02 Constr. rmsd 2.99032e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5409999 vol min/aver 0.285! load imb.: force 9.1% pme mesh/force 1.087 Step Time 5410000 10820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54228e+03 2.42718e+04 1.82903e+04 1.73297e+02 3.56991e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58970e+04 -2.29676e+03 -2.58582e+05 6.52648e+02 -1.43481e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58855e+04 -8.75959e+04 1.17235e+05 2.99131e+02 -4.46315e+01 Constr. rmsd 2.95773e-06 DD step 5410999 vol min/aver 0.300 load imb.: force 10.5% pme mesh/force 1.067 Step Time 5411000 10822.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38904e+03 2.43448e+04 1.80378e+04 1.94313e+02 3.42289e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57959e+04 -2.57986e+03 -2.58088e+05 6.42615e+02 -1.43841e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50191e+04 -8.88217e+04 1.17295e+05 2.94494e+02 -1.97237e+01 Constr. rmsd 3.01885e-06 DD step 5411999 vol min/aver 0.304 load imb.: force 9.8% pme mesh/force 1.084 Step Time 5412000 10824.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51743e+03 2.45311e+04 1.79986e+04 2.02434e+02 3.45733e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58278e+04 -2.07468e+03 -2.58584e+05 6.51124e+02 -1.43473e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51269e+04 -8.83459e+04 1.17183e+05 2.95071e+02 -7.22519e+01 Constr. rmsd 2.97726e-06 DD step 5412999 vol min/aver 0.282 load imb.: force 8.8% pme mesh/force 1.142 Step Time 5413000 10826.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53822e+03 2.42643e+04 1.80813e+04 1.84925e+02 3.44318e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58005e+04 -2.44552e+03 -2.58600e+05 6.34604e+02 -1.44099e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58095e+04 -8.82891e+04 1.17094e+05 2.98724e+02 -6.74741e+01 Constr. rmsd 2.93274e-06 DD step 5413999 vol min/aver 0.298 load imb.: force 10.8% pme mesh/force 1.132 Step Time 5414000 10828.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55133e+03 2.42938e+04 1.80240e+04 1.72553e+02 3.47086e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59086e+04 -1.92056e+03 -2.58647e+05 6.29440e+02 -1.43517e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52295e+04 -8.82878e+04 1.17166e+05 2.95620e+02 -2.69900e+01 Constr. rmsd 3.02305e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5414999 vol min/aver 0.313! load imb.: force 10.9% pme mesh/force 1.149 Step Time 5415000 10830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44909e+03 2.45314e+04 1.79322e+04 1.99009e+02 3.48231e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60155e+04 -2.06892e+03 -2.59344e+05 6.12227e+02 -1.44191e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52638e+04 -8.89271e+04 1.17332e+05 2.95804e+02 2.79383e+02 Constr. rmsd 3.08630e-06 DD step 5415999 vol min/aver 0.312 load imb.: force 9.3% pme mesh/force 1.089 Step Time 5416000 10832.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56242e+03 2.39432e+04 1.79228e+04 1.62821e+02 3.41456e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58527e+04 -1.91912e+03 -2.59168e+05 6.16911e+02 -1.44612e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54048e+04 -8.92073e+04 1.17496e+05 2.96558e+02 -1.26368e+02 Constr. rmsd 2.93968e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5416999 vol min/aver 0.312! load imb.: force 10.0% pme mesh/force 1.043 Step Time 5417000 10834.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49414e+03 2.42043e+04 1.78915e+04 1.86573e+02 3.45434e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59040e+04 -2.67184e+03 -2.59006e+05 6.11873e+02 -1.44931e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47514e+04 -9.01794e+04 1.17539e+05 2.93061e+02 -3.62874e+02 Constr. rmsd 3.01299e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5417999 vol min/aver 0.293! load imb.: force 9.0% pme mesh/force 1.099 Step Time 5418000 10836.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35875e+03 2.38146e+04 1.81032e+04 1.89304e+02 3.59693e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60222e+04 -1.89123e+03 -2.59930e+05 6.25751e+02 -1.45110e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46431e+04 -9.04673e+04 1.17718e+05 2.92481e+02 2.71072e+02 Constr. rmsd 3.08705e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5418999 vol min/aver 0.288! load imb.: force 9.7% pme mesh/force 1.113 Step Time 5419000 10838.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43043e+03 2.44590e+04 1.79443e+04 1.61124e+02 3.44513e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60895e+04 -2.19542e+03 -2.59337e+05 6.53982e+02 -1.44349e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56236e+04 -8.87256e+04 1.17771e+05 2.97729e+02 -2.27143e+02 Constr. rmsd 3.11400e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5419999 vol min/aver 0.286! load imb.: force 10.2% pme mesh/force 1.105 Step Time 5420000 10840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52203e+03 2.42402e+04 1.79728e+04 1.67601e+02 3.47956e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58345e+04 -2.15416e+03 -2.58986e+05 6.48934e+02 -1.44274e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49228e+04 -8.93513e+04 1.17838e+05 2.93978e+02 1.63834e+02 Constr. rmsd 3.01384e-06 DD step 5420999 vol min/aver 0.280 load imb.: force 11.1% pme mesh/force 1.106 Step Time 5421000 10842.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57436e+03 2.44970e+04 1.79984e+04 1.78118e+02 3.36948e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57406e+04 -2.66356e+03 -2.58087e+05 6.07360e+02 -1.43785e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50488e+04 -8.87366e+04 1.17861e+05 2.94653e+02 1.16061e+01 Constr. rmsd 2.98216e-06 DD step 5421999 vol min/aver 0.274 load imb.: force 12.1% pme mesh/force 1.079 Step Time 5422000 10844.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56977e+03 2.45021e+04 1.79279e+04 1.68781e+02 3.41215e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54615e+04 -1.92650e+03 -2.58793e+05 6.55939e+02 -1.44021e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48380e+04 -8.91832e+04 1.17857e+05 2.93524e+02 3.03452e+02 Constr. rmsd 2.90518e-06 DD step 5422999 vol min/aver 0.286 load imb.: force 9.0% pme mesh/force 1.147 Step Time 5423000 10846.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43154e+03 2.47340e+04 1.79795e+04 1.65225e+02 3.45501e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56617e+04 -2.45235e+03 -2.58291e+05 5.94268e+02 -1.43722e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56818e+04 -8.80404e+04 1.18051e+05 2.98041e+02 3.48161e+02 Constr. rmsd 2.92909e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5423999 vol min/aver 0.274! load imb.: force 10.3% pme mesh/force 1.086 Step Time 5424000 10848.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52020e+03 2.47132e+04 1.80440e+04 1.83170e+02 3.40572e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56940e+04 -2.21432e+03 -2.58742e+05 6.09001e+02 -1.43787e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61015e+04 -8.76857e+04 1.17816e+05 3.00288e+02 1.11200e+02 Constr. rmsd 3.02139e-06 DD step 5424999 vol min/aver 0.282 load imb.: force 9.3% pme mesh/force 1.097 Step Time 5425000 10850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49279e+03 2.45080e+04 1.78760e+04 2.01950e+02 3.56369e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58381e+04 -2.44652e+03 -2.58533e+05 6.20802e+02 -1.43878e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48376e+04 -8.90403e+04 1.17921e+05 2.93522e+02 2.92655e+02 Constr. rmsd 3.02805e-06 DD step 5425999 vol min/aver 0.294 load imb.: force 9.8% pme mesh/force 1.112 Step Time 5426000 10852.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46908e+03 2.42782e+04 1.80060e+04 1.85906e+02 3.56665e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59365e+04 -2.78219e+03 -2.57983e+05 6.05061e+02 -1.43717e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52181e+04 -8.84992e+04 1.17915e+05 2.95559e+02 2.97930e+02 Constr. rmsd 3.01385e-06 DD step 5426999 vol min/aver 0.270 load imb.: force 9.4% pme mesh/force 1.104 Step Time 5427000 10854.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50503e+03 2.43769e+04 1.79780e+04 1.76776e+02 3.38352e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58825e+04 -2.20339e+03 -2.58604e+05 6.37904e+02 -1.43866e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54534e+04 -8.84131e+04 1.17858e+05 2.96818e+02 -1.03272e+02 Constr. rmsd 3.12439e-06 DD step 5427999 vol min/aver 0.263 load imb.: force 10.2% pme mesh/force 1.123 Step Time 5428000 10856.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48212e+03 2.44425e+04 1.79226e+04 2.33556e+02 3.38727e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58655e+04 -2.25032e+03 -2.58665e+05 5.91443e+02 -1.43990e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46027e+04 -8.93872e+04 1.17893e+05 2.92265e+02 1.59977e+02 Constr. rmsd 2.83617e-06 DD step 5428999 vol min/aver 0.257 load imb.: force 9.5% pme mesh/force 1.111 Step Time 5429000 10858.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38252e+03 2.42134e+04 1.78894e+04 1.61669e+02 3.54959e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62627e+04 -1.91407e+03 -2.59440e+05 5.85077e+02 -1.44309e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57771e+04 -8.85324e+04 1.17752e+05 2.98551e+02 9.98891e+01 Constr. rmsd 3.00490e-06 DD step 5429999 vol min/aver 0.259 load imb.: force 8.4% pme mesh/force 1.144 Step Time 5430000 10860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59781e+03 2.45305e+04 1.80812e+04 1.98895e+02 3.37824e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62014e+04 -2.62801e+03 -2.58794e+05 6.21891e+02 -1.43812e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54014e+04 -8.84106e+04 1.17937e+05 2.96540e+02 -4.37946e+01 Constr. rmsd 2.87132e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5430999 vol min/aver 0.283! load imb.: force 11.5% pme mesh/force 1.081 Step Time 5431000 10862.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52643e+03 2.41711e+04 1.79353e+04 2.12107e+02 3.42740e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60090e+04 -1.74759e+03 -2.59697e+05 6.27112e+02 -1.44536e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46603e+04 -8.98755e+04 1.18050e+05 2.92573e+02 -2.68484e+02 Constr. rmsd 2.99325e-06 DD step 5431999 vol min/aver 0.283 load imb.: force 10.0% pme mesh/force 1.117 Step Time 5432000 10864.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42530e+03 2.39983e+04 1.79328e+04 1.88977e+02 3.43599e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59157e+04 -2.21530e+03 -2.59285e+05 6.08405e+02 -1.44995e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55318e+04 -8.94634e+04 1.17877e+05 2.97238e+02 -3.17045e+02 Constr. rmsd 2.94884e-06 DD step 5432999 vol min/aver 0.276 load imb.: force 13.2% pme mesh/force 1.105 Step Time 5433000 10866.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44097e+03 2.44746e+04 1.80059e+04 1.81504e+02 3.34999e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61299e+04 -1.75310e+03 -2.58549e+05 6.21437e+02 -1.43098e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48597e+04 -8.82382e+04 1.17880e+05 2.93641e+02 -2.10230e+02 Constr. rmsd 3.07030e-06 DD step 5433999 vol min/aver 0.276 load imb.: force 7.9% pme mesh/force 1.146 Step Time 5434000 10868.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43761e+03 2.42378e+04 1.80654e+04 2.01495e+02 3.37473e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58232e+04 -2.01219e+03 -2.58731e+05 5.90050e+02 -1.44013e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46964e+04 -8.93167e+04 1.17978e+05 2.92767e+02 -4.08702e+02 Constr. rmsd 2.91482e-06 DD step 5434999 vol min/aver 0.289 load imb.: force 8.1% pme mesh/force 1.125 Step Time 5435000 10870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54538e+03 2.45881e+04 1.79042e+04 1.76896e+02 3.36762e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60700e+04 -2.07759e+03 -2.59637e+05 6.00779e+02 -1.44462e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56342e+04 -8.88274e+04 1.18042e+05 2.97786e+02 -9.57207e+01 Constr. rmsd 3.06538e-06 DD step 5435999 vol min/aver 0.263 load imb.: force 8.9% pme mesh/force 1.095 Step Time 5436000 10872.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45218e+03 2.39312e+04 1.78700e+04 1.68704e+02 3.48376e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61308e+04 -2.31532e+03 -2.59074e+05 6.53570e+02 -1.44699e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58230e+04 -8.88765e+04 1.18087e+05 2.98797e+02 -2.51901e+02 Constr. rmsd 3.13595e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5436999 vol min/aver 0.262! load imb.: force 12.5% pme mesh/force 1.099 Step Time 5437000 10874.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52182e+03 2.42038e+04 1.80740e+04 1.83039e+02 3.47405e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59094e+04 -2.45969e+03 -2.58624e+05 6.47344e+02 -1.44071e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51276e+04 -8.89429e+04 1.18290e+05 2.95075e+02 -5.00099e+02 Constr. rmsd 3.00856e-06 DD step 5437999 vol min/aver 0.247 load imb.: force 11.8% pme mesh/force 1.094 Step Time 5438000 10876.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37442e+03 2.42995e+04 1.80961e+04 1.57956e+02 3.48427e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58354e+04 -2.52809e+03 -2.59214e+05 6.41952e+02 -1.44852e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59784e+04 -8.88738e+04 1.18358e+05 2.99628e+02 9.81247e+01 Constr. rmsd 2.89783e-06 DD step 5438999 vol min/aver 0.262 load imb.: force 11.3% pme mesh/force 1.085 Step Time 5439000 10878.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39038e+03 2.42880e+04 1.79634e+04 1.49312e+02 3.48348e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60396e+04 -2.07537e+03 -2.60035e+05 6.61288e+02 -1.45135e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51677e+04 -8.99670e+04 1.18443e+05 2.95289e+02 6.76031e+01 Constr. rmsd 2.96057e-06 DD step 5439999 vol min/aver 0.287 load imb.: force 12.3% pme mesh/force 1.130 Step Time 5440000 10880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45077e+03 2.46722e+04 1.79590e+04 1.93179e+02 3.47394e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57096e+04 -2.36413e+03 -2.58743e+05 6.49059e+02 -1.43999e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49742e+04 -8.90250e+04 1.18530e+05 2.94254e+02 3.39495e+01 Constr. rmsd 2.99690e-06 DD step 5440999 vol min/aver 0.280 load imb.: force 9.7% pme mesh/force 1.103 Step Time 5441000 10882.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47914e+03 2.43777e+04 1.80624e+04 1.68078e+02 3.38145e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58596e+04 -1.94200e+03 -2.59491e+05 6.57401e+02 -1.44447e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49862e+04 -8.94612e+04 1.18517e+05 2.94318e+02 1.25598e+02 Constr. rmsd 2.94882e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5441999 vol min/aver 0.278! load imb.: force 7.9% pme mesh/force 1.208 Step Time 5442000 10884.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51735e+03 2.44172e+04 1.79569e+04 1.57546e+02 3.26232e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57695e+04 -2.33364e+03 -2.59584e+05 5.88145e+02 -1.45248e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49133e+04 -9.03349e+04 1.18486e+05 2.93928e+02 -2.78730e+02 Constr. rmsd 3.16947e-06 DD step 5442999 vol min/aver 0.290 load imb.: force 11.6% pme mesh/force 1.202 Step Time 5443000 10886.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38954e+03 2.44732e+04 1.80962e+04 1.90104e+02 3.34530e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56332e+04 -1.91343e+03 -2.59655e+05 6.29861e+02 -1.44811e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51162e+04 -8.96951e+04 1.18504e+05 2.95014e+02 1.84387e+02 Constr. rmsd 3.21227e-06 DD step 5443999 vol min/aver 0.280 load imb.: force 15.4% pme mesh/force 1.067 Step Time 5444000 10888.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43202e+03 2.42824e+04 1.80195e+04 2.03741e+02 3.45414e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58609e+04 -2.52896e+03 -2.58892e+05 6.15489e+02 -1.44553e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49841e+04 -8.95687e+04 1.18584e+05 2.94306e+02 2.07841e+02 Constr. rmsd 3.06892e-06 DD step 5444999 vol min/aver 0.284 load imb.: force 9.5% pme mesh/force 1.180 Step Time 5445000 10890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55686e+03 2.48779e+04 1.82155e+04 2.00483e+02 3.57022e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59949e+04 -2.86758e+03 -2.58645e+05 5.89291e+02 -1.43507e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53304e+04 -8.81771e+04 1.18634e+05 2.96160e+02 -1.87185e+02 Constr. rmsd 2.95487e-06 DD step 5445999 vol min/aver 0.281 load imb.: force 10.9% pme mesh/force 1.103 Step Time 5446000 10892.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28327e+03 2.41950e+04 1.79874e+04 1.66246e+02 3.49776e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59200e+04 -2.30131e+03 -2.59487e+05 6.17577e+02 -1.45121e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48631e+04 -9.02580e+04 1.18613e+05 2.93659e+02 -1.99474e+02 Constr. rmsd 3.03925e-06 DD step 5446999 vol min/aver 0.294 load imb.: force 14.1% pme mesh/force 1.099 Step Time 5447000 10894.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58058e+03 2.44818e+04 1.80781e+04 1.71111e+02 3.56643e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58182e+04 -2.68467e+03 -2.58268e+05 6.72039e+02 -1.43584e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44307e+04 -8.91536e+04 1.18634e+05 2.91344e+02 5.96747e+02 Constr. rmsd 3.12010e-06 DD step 5447999 vol min/aver 0.312 load imb.: force 9.4% pme mesh/force 1.195 Step Time 5448000 10896.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48398e+03 2.45336e+04 1.81635e+04 2.04689e+02 3.47829e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59603e+04 -2.16411e+03 -2.59119e+05 6.23674e+02 -1.43835e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58806e+04 -8.79549e+04 1.18666e+05 2.99105e+02 -4.03868e+01 Constr. rmsd 3.04392e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5448999 vol min/aver 0.293! load imb.: force 10.1% pme mesh/force 1.153 Step Time 5449000 10898.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48159e+03 2.47314e+04 1.80616e+04 1.70847e+02 3.48902e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60164e+04 -2.37369e+03 -2.58121e+05 6.38891e+02 -1.42904e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53935e+04 -8.75109e+04 1.18721e+05 2.96498e+02 8.88877e+00 Constr. rmsd 3.01665e-06 DD step 5449999 vol min/aver 0.307 load imb.: force 10.9% pme mesh/force 1.143 Step Time 5450000 10900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25977e+03 2.47951e+04 1.79468e+04 1.72633e+02 3.48644e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57968e+04 -1.72896e+03 -2.58712e+05 5.95749e+02 -1.43388e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59350e+04 -8.74529e+04 1.18606e+05 2.99396e+02 -6.19435e+00 Constr. rmsd 3.01060e-06 DD step 5450999 vol min/aver 0.311 load imb.: force 10.9% pme mesh/force 1.146 Step Time 5451000 10902.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42177e+03 2.45684e+04 1.79537e+04 1.85950e+02 3.36088e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59202e+04 -1.96300e+03 -2.59174e+05 6.19054e+02 -1.44107e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57735e+04 -8.83330e+04 1.18659e+05 2.98532e+02 -1.68372e+02 Constr. rmsd 3.09628e-06 DD step 5451999 vol min/aver 0.318 load imb.: force 12.2% pme mesh/force 1.154 Step Time 5452000 10904.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51210e+03 2.44199e+04 1.80158e+04 1.82994e+02 3.40548e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57623e+04 -2.63158e+03 -2.58346e+05 6.16558e+02 -1.44063e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53082e+04 -8.87545e+04 1.18759e+05 2.96041e+02 -4.88588e+02 Constr. rmsd 2.91909e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5452999 vol min/aver 0.319! load imb.: force 8.7% pme mesh/force 1.133 Step Time 5453000 10906.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46271e+03 2.41769e+04 1.79609e+04 2.01534e+02 3.46456e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56911e+04 -2.45245e+03 -2.58156e+05 6.19197e+02 -1.44031e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59832e+04 -8.80482e+04 1.18814e+05 2.99654e+02 8.53839e+01 Constr. rmsd 3.00451e-06 DD step 5453999 vol min/aver 0.326 load imb.: force 10.2% pme mesh/force 1.140 Step Time 5454000 10908.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48955e+03 2.44128e+04 1.80961e+04 1.88695e+02 3.51266e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56243e+04 -2.71248e+03 -2.57777e+05 6.12552e+02 -1.43553e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59444e+04 -8.76083e+04 1.18795e+05 2.99447e+02 3.41970e+02 Constr. rmsd 2.96973e-06 DD step 5454999 vol min/aver 0.319 load imb.: force 10.0% pme mesh/force 1.131 Step Time 5455000 10910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55802e+03 2.43912e+04 1.81270e+04 1.62919e+02 3.36388e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56148e+04 -3.01908e+03 -2.58051e+05 6.68554e+02 -1.44184e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57079e+04 -8.84758e+04 1.18892e+05 2.98181e+02 8.02853e+01 Constr. rmsd 2.98032e-06 DD step 5455999 vol min/aver 0.318 load imb.: force 14.1% pme mesh/force 1.144 Step Time 5456000 10912.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49440e+03 2.44172e+04 1.80513e+04 1.53690e+02 3.42722e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58818e+04 -2.11588e+03 -2.58629e+05 6.62545e+02 -1.43657e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55437e+04 -8.81133e+04 1.18828e+05 2.97302e+02 -2.98359e+02 Constr. rmsd 3.24747e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5456999 vol min/aver 0.312! load imb.: force 8.2% pme mesh/force 1.155 Step Time 5457000 10914.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48642e+03 2.42179e+04 1.80426e+04 1.54419e+02 3.45743e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59815e+04 -1.83278e+03 -2.59573e+05 6.52442e+02 -1.44413e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52110e+04 -8.92018e+04 1.18905e+05 2.95521e+02 -2.11368e+02 Constr. rmsd 2.92703e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5457999 vol min/aver 0.309! load imb.: force 9.0% pme mesh/force 1.174 Step Time 5458000 10916.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40183e+03 2.38442e+04 1.79710e+04 2.02519e+02 3.51736e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58344e+04 -1.78199e+03 -2.59731e+05 6.39427e+02 -1.45103e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47888e+04 -9.03137e+04 1.18947e+05 2.93261e+02 1.76711e+02 Constr. rmsd 2.95956e-06 DD step 5458999 vol min/aver 0.313 load imb.: force 9.6% pme mesh/force 1.186 Step Time 5459000 10918.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38884e+03 2.46050e+04 1.80108e+04 2.30289e+02 3.55270e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61445e+04 -1.79088e+03 -2.59710e+05 6.30473e+02 -1.43938e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53066e+04 -8.86315e+04 1.18973e+05 2.96033e+02 2.77636e+02 Constr. rmsd 3.14400e-06 DD step 5459999 vol min/aver 0.298 load imb.: force 11.7% pme mesh/force 1.160 Step Time 5460000 10920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48678e+03 2.44527e+04 1.83211e+04 2.06638e+02 3.48466e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57400e+04 -2.51890e+03 -2.57841e+05 6.56152e+02 -1.43012e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55704e+04 -8.74414e+04 1.19010e+05 2.97445e+02 1.12661e+02 Constr. rmsd 3.12814e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5460999 vol min/aver 0.292! load imb.: force 10.7% pme mesh/force 1.168 Step Time 5461000 10922.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64290e+03 2.43091e+04 1.81245e+04 2.07595e+02 3.47359e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61017e+04 -1.90239e+03 -2.58887e+05 6.20836e+02 -1.43309e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54774e+04 -8.78321e+04 1.19092e+05 2.96947e+02 2.61175e+02 Constr. rmsd 2.97147e-06 DD step 5461999 vol min/aver 0.291 load imb.: force 9.2% pme mesh/force 1.180 Step Time 5462000 10924.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50292e+03 2.45136e+04 1.80944e+04 1.95205e+02 3.50551e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60844e+04 -1.92107e+03 -2.59214e+05 6.20853e+02 -1.43618e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56175e+04 -8.80004e+04 1.19110e+05 2.97697e+02 5.82551e+02 Constr. rmsd 3.01951e-06 DD step 5462999 vol min/aver 0.278 load imb.: force 10.8% pme mesh/force 1.109 Step Time 5463000 10926.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48831e+03 2.40928e+04 1.81905e+04 1.69788e+02 3.37869e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58860e+04 -2.66455e+03 -2.58793e+05 5.96444e+02 -1.44656e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50110e+04 -8.96446e+04 1.19183e+05 2.94450e+02 -4.57175e+02 Constr. rmsd 2.91360e-06 DD step 5463999 vol min/aver 0.296 load imb.: force 10.1% pme mesh/force 1.102 Step Time 5464000 10928.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41538e+03 2.42102e+04 1.81179e+04 1.55085e+02 3.50458e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57122e+04 -2.48995e+03 -2.58853e+05 5.80646e+02 -1.44647e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41388e+04 -9.05085e+04 1.19281e+05 2.89782e+02 -2.65986e+01 Constr. rmsd 2.80131e-06 DD step 5464999 vol min/aver 0.291 load imb.: force 10.4% pme mesh/force 1.146 Step Time 5465000 10930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62321e+03 2.41454e+04 1.80267e+04 1.97746e+02 3.55158e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59071e+04 -1.61823e+03 -2.59532e+05 6.32359e+02 -1.44066e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47935e+04 -8.92726e+04 1.19226e+05 2.93286e+02 2.30102e+02 Constr. rmsd 2.93100e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5465999 vol min/aver 0.292! load imb.: force 10.6% pme mesh/force 1.184 Step Time 5466000 10932.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59128e+03 2.42471e+04 1.81352e+04 1.92895e+02 3.50721e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57266e+04 -2.62468e+03 -2.58263e+05 5.76785e+02 -1.43910e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55308e+04 -8.83792e+04 1.19294e+05 2.97233e+02 -8.43183e+01 Constr. rmsd 2.95902e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5466999 vol min/aver 0.281! load imb.: force 8.4% pme mesh/force 1.157 Step Time 5467000 10934.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44634e+03 2.44531e+04 1.78838e+04 1.95301e+02 3.39469e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61290e+04 -2.47149e+03 -2.58433e+05 6.14548e+02 -1.43788e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56071e+04 -8.81809e+04 1.19225e+05 2.97641e+02 -3.18371e+02 Constr. rmsd 2.96941e-06 DD step 5467999 vol min/aver 0.277 load imb.: force 9.6% pme mesh/force 1.151 Step Time 5468000 10936.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53926e+03 2.43318e+04 1.79184e+04 1.95583e+02 3.43855e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62567e+04 -3.01973e+03 -2.58070e+05 6.29783e+02 -1.43780e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48920e+04 -8.88879e+04 1.19226e+05 2.93814e+02 -7.67705e+02 Constr. rmsd 2.91852e-06 DD step 5468999 vol min/aver 0.253 load imb.: force 8.9% pme mesh/force 1.122 Step Time 5469000 10938.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48403e+03 2.51012e+04 1.80052e+04 1.85911e+02 3.41213e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59637e+04 -2.10037e+03 -2.59234e+05 5.62169e+02 -1.43620e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58334e+04 -8.77866e+04 1.19435e+05 2.98852e+02 -1.82336e+02 Constr. rmsd 2.96857e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5469999 vol min/aver 0.234! load imb.: force 9.0% pme mesh/force 1.084 Step Time 5470000 10940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48800e+03 2.50150e+04 1.80898e+04 2.15734e+02 3.44517e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57540e+04 -2.66531e+03 -2.58231e+05 5.98339e+02 -1.43291e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54635e+04 -8.78272e+04 1.19542e+05 2.96872e+02 3.61194e+01 Constr. rmsd 2.98446e-06 DD step 5470999 vol min/aver 0.248 load imb.: force 10.1% pme mesh/force 1.105 Step Time 5471000 10942.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49639e+03 2.43178e+04 1.80687e+04 1.92658e+02 3.50563e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59403e+04 -2.11068e+03 -2.59136e+05 6.27183e+02 -1.44098e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51586e+04 -8.89392e+04 1.19592e+05 2.95241e+02 1.60339e+02 Constr. rmsd 2.96572e-06 DD step 5471999 vol min/aver 0.268 load imb.: force 8.8% pme mesh/force 1.114 Step Time 5472000 10944.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64630e+03 2.40137e+04 1.79586e+04 1.94040e+02 3.43083e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60208e+04 -2.34211e+03 -2.59175e+05 6.20846e+02 -1.44632e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43901e+04 -9.02420e+04 1.19603e+05 2.91127e+02 -5.61608e+02 Constr. rmsd 3.09919e-06 DD step 5472999 vol min/aver 0.285 load imb.: force 10.6% pme mesh/force 1.115 Step Time 5473000 10946.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53981e+03 2.40825e+04 1.81848e+04 1.75908e+02 3.45931e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59121e+04 -2.61013e+03 -2.58792e+05 6.45318e+02 -1.44403e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46855e+04 -8.97171e+04 1.19863e+05 2.92708e+02 3.59467e+01 Constr. rmsd 2.98794e-06 DD step 5473999 vol min/aver 0.295 load imb.: force 13.1% pme mesh/force 1.157 Step Time 5474000 10948.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46126e+03 2.45504e+04 1.79664e+04 1.94018e+02 3.47314e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58645e+04 -2.66132e+03 -2.58547e+05 6.47128e+02 -1.44051e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57598e+04 -8.82914e+04 1.19898e+05 2.98458e+02 2.19327e+02 Constr. rmsd 3.17014e-06 DD step 5474999 vol min/aver 0.283 load imb.: force 10.6% pme mesh/force 1.106 Step Time 5475000 10950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40400e+03 2.46414e+04 1.81175e+04 1.71391e+02 3.46352e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58122e+04 -1.91360e+03 -2.59924e+05 6.71097e+02 -1.44557e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54829e+04 -8.90737e+04 1.20079e+05 2.96977e+02 5.23326e+02 Constr. rmsd 3.02842e-06 DD step 5475999 vol min/aver 0.274 load imb.: force 12.6% pme mesh/force 1.102 Step Time 5476000 10952.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39031e+03 2.41832e+04 1.81500e+04 2.09682e+02 3.43309e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58568e+04 -2.40339e+03 -2.59531e+05 6.26803e+02 -1.45085e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57328e+04 -8.93518e+04 1.20024e+05 2.98314e+02 -1.07044e+02 Constr. rmsd 2.98113e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5476999 vol min/aver 0.306! load imb.: force 7.6% pme mesh/force 1.122 Step Time 5477000 10954.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48763e+03 2.43943e+04 1.81070e+04 2.22680e+02 3.46482e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60907e+04 -3.03995e+03 -2.58657e+05 6.03924e+02 -1.44326e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49581e+04 -8.93675e+04 1.20065e+05 2.94167e+02 -1.42453e+02 Constr. rmsd 3.00263e-06 DD step 5477999 vol min/aver 0.298 load imb.: force 13.2% pme mesh/force 1.137 Step Time 5478000 10956.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49936e+03 2.41849e+04 1.79993e+04 2.14350e+02 3.41100e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59707e+04 -2.34272e+03 -2.59315e+05 6.20165e+02 -1.44758e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47760e+04 -8.99821e+04 1.19988e+05 2.93192e+02 -5.20211e+01 Constr. rmsd 3.08047e-06 DD step 5478999 vol min/aver 0.289 load imb.: force 10.5% pme mesh/force 1.130 Step Time 5479000 10958.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55295e+03 2.43633e+04 1.81194e+04 1.98671e+02 3.37813e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57838e+04 -1.85132e+03 -2.60028e+05 6.19705e+02 -1.44863e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50304e+04 -8.98325e+04 1.19902e+05 2.94554e+02 -4.66294e+02 Constr. rmsd 2.93981e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5479999 vol min/aver 0.307! load imb.: force 10.9% pme mesh/force 1.148 Step Time 5480000 10960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65098e+03 2.40493e+04 1.81054e+04 2.16611e+02 3.51145e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60183e+04 -2.43483e+03 -2.59639e+05 6.05184e+02 -1.44917e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47239e+04 -9.01929e+04 1.20009e+05 2.92914e+02 2.32816e+02 Constr. rmsd 2.90834e-06 DD step 5480999 vol min/aver 0.289 load imb.: force 9.9% pme mesh/force 1.111 Step Time 5481000 10962.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47797e+03 2.39978e+04 1.80543e+04 1.92598e+02 3.43771e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60360e+04 -1.86713e+03 -2.59920e+05 6.43333e+02 -1.44947e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50804e+04 -8.98670e+04 1.19941e+05 2.94822e+02 2.76515e+02 Constr. rmsd 3.01948e-06 DD step 5481999 vol min/aver 0.271 load imb.: force 13.9% pme mesh/force 1.136 Step Time 5482000 10964.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36679e+03 2.45472e+04 1.81510e+04 2.16279e+02 3.41960e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61267e+04 -2.32082e+03 -2.59221e+05 6.40357e+02 -1.44074e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49897e+04 -8.90840e+04 1.20154e+05 2.94336e+02 3.51300e+01 Constr. rmsd 2.84865e-06 DD step 5482999 vol min/aver 0.288 load imb.: force 10.6% pme mesh/force 1.161 Step Time 5483000 10966.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59443e+03 2.43401e+04 1.80466e+04 1.89143e+02 3.37009e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57213e+04 -2.63622e+03 -2.58361e+05 6.70710e+02 -1.44064e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57600e+04 -8.83045e+04 1.20112e+05 2.98459e+02 -2.77611e+02 Constr. rmsd 3.09591e-06 DD step 5483999 vol min/aver 0.306 load imb.: force 13.3% pme mesh/force 1.107 Step Time 5484000 10968.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53714e+03 2.46436e+04 1.83648e+04 1.81966e+02 3.49109e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55631e+04 -2.37787e+03 -2.58076e+05 5.98878e+02 -1.43073e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48301e+04 -8.82428e+04 1.20168e+05 2.93482e+02 -7.36751e+01 Constr. rmsd 2.91501e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5484999 vol min/aver 0.290! load imb.: force 11.1% pme mesh/force 1.113 Step Time 5485000 10970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69541e+03 2.40223e+04 1.82681e+04 2.11544e+02 3.43335e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58696e+04 -2.36118e+03 -2.58555e+05 6.30527e+02 -1.43785e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57914e+04 -8.79940e+04 1.20083e+05 2.98627e+02 -3.34927e+02 Constr. rmsd 3.07994e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5485999 vol min/aver 0.276! load imb.: force 10.1% pme mesh/force 1.156 Step Time 5486000 10972.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41355e+03 2.41711e+04 1.82054e+04 2.01057e+02 3.35150e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55519e+04 -2.04956e+03 -2.58748e+05 5.87742e+02 -1.44315e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58953e+04 -8.84199e+04 1.19943e+05 2.99184e+02 1.29170e+02 Constr. rmsd 3.14777e-06 DD step 5486999 vol min/aver 0.296 load imb.: force 12.4% pme mesh/force 1.115 Step Time 5487000 10974.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45429e+03 2.39468e+04 1.80209e+04 1.77904e+02 3.44118e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58131e+04 -2.45582e+03 -2.57876e+05 6.25591e+02 -1.43852e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52643e+04 -8.85882e+04 1.20093e+05 2.95806e+02 -9.27181e+01 Constr. rmsd 2.95058e-06 DD step 5487999 vol min/aver 0.326 load imb.: force 10.7% pme mesh/force 1.108 Step Time 5488000 10976.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50708e+03 2.38709e+04 1.79582e+04 1.68898e+02 3.55236e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57358e+04 -1.68127e+03 -2.60001e+05 6.35720e+02 -1.45253e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53107e+04 -8.99427e+04 1.20144e+05 2.96055e+02 2.30280e+02 Constr. rmsd 2.90202e-06 DD step 5488999 vol min/aver 0.307 load imb.: force 8.5% pme mesh/force 1.123 Step Time 5489000 10978.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45561e+03 2.41052e+04 1.81675e+04 1.74135e+02 3.48554e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56935e+04 -1.69501e+03 -2.59757e+05 6.24302e+02 -1.44747e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.39757e+04 -9.07709e+04 1.20213e+05 2.88909e+02 7.29609e+01 Constr. rmsd 2.84758e-06 DD step 5489999 vol min/aver 0.295 load imb.: force 9.6% pme mesh/force 1.124 Step Time 5490000 10980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35917e+03 2.41277e+04 1.80862e+04 2.00366e+02 3.37970e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55578e+04 -2.33353e+03 -2.59064e+05 6.57247e+02 -1.45029e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47758e+04 -9.02533e+04 1.20292e+05 2.93191e+02 -1.18412e+02 Constr. rmsd 2.97764e-06 DD step 5490999 vol min/aver 0.300 load imb.: force 10.5% pme mesh/force 1.105 Step Time 5491000 10982.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48469e+03 2.44174e+04 1.80401e+04 1.81449e+02 3.37486e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57593e+04 -1.82666e+03 -2.59630e+05 5.88571e+02 -1.44610e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47604e+04 -8.98499e+04 1.20245e+05 2.93109e+02 -3.12967e+01 Constr. rmsd 2.85714e-06 DD step 5491999 vol min/aver 0.298 load imb.: force 8.6% pme mesh/force 1.123 Step Time 5492000 10984.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36191e+03 2.44123e+04 1.80215e+04 1.98347e+02 3.46167e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57154e+04 -3.17558e+03 -2.58329e+05 5.90765e+02 -1.44743e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51810e+04 -8.95619e+04 1.20325e+05 2.95361e+02 -6.05706e+02 Constr. rmsd 3.01349e-06 DD step 5492999 vol min/aver 0.294 load imb.: force 13.7% pme mesh/force 1.067 Step Time 5493000 10986.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46942e+03 2.44457e+04 1.78925e+04 2.05886e+02 3.42576e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58340e+04 -2.74687e+03 -2.58456e+05 6.02557e+02 -1.44327e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59067e+04 -8.84206e+04 1.20391e+05 2.99245e+02 -1.38088e+02 Constr. rmsd 2.99580e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5493999 vol min/aver 0.289! load imb.: force 9.8% pme mesh/force 1.122 Step Time 5494000 10988.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.14375e+03 2.47314e+04 1.82012e+04 2.04294e+02 3.48824e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56737e+04 -2.13559e+03 -2.59192e+05 6.29081e+02 -1.44256e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53208e+04 -8.89350e+04 1.20480e+05 2.96109e+02 7.05091e+02 Constr. rmsd 3.02343e-06 DD step 5494999 vol min/aver 0.295 load imb.: force 11.1% pme mesh/force 1.079 Step Time 5495000 10990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52700e+03 2.44492e+04 1.80225e+04 1.70428e+02 3.42462e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59672e+04 -2.36956e+03 -2.59249e+05 6.40322e+02 -1.44417e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49578e+04 -8.94594e+04 1.20523e+05 2.94166e+02 -1.76633e+02 Constr. rmsd 2.92997e-06 DD step 5495999 vol min/aver 0.293 load imb.: force 11.7% pme mesh/force 1.101 Step Time 5496000 10992.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46994e+03 2.40075e+04 1.81438e+04 1.95377e+02 3.48974e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59415e+04 -2.63408e+03 -2.59247e+05 6.36895e+02 -1.44996e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51283e+04 -8.98675e+04 1.20521e+05 2.95078e+02 -2.79495e+02 Constr. rmsd 3.04717e-06 DD step 5496999 vol min/aver 0.300 load imb.: force 10.1% pme mesh/force 1.097 Step Time 5497000 10994.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41366e+03 2.44396e+04 1.81873e+04 2.05443e+02 3.39242e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57780e+04 -2.11614e+03 -2.59347e+05 5.79563e+02 -1.44468e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52414e+04 -8.92262e+04 1.20512e+05 2.95684e+02 -6.07908e+01 Constr. rmsd 3.05241e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5497999 vol min/aver 0.325! load imb.: force 11.7% pme mesh/force 1.091 Step Time 5498000 10996.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34734e+03 2.41428e+04 1.81192e+04 1.42206e+02 3.44005e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58635e+04 -2.70063e+03 -2.58452e+05 6.00300e+02 -1.44498e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49994e+04 -8.94983e+04 1.20496e+05 2.94388e+02 1.91357e+02 Constr. rmsd 2.99141e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5498999 vol min/aver 0.317! load imb.: force 15.4% pme mesh/force 1.103 Step Time 5499000 10998.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52134e+03 2.39383e+04 1.80888e+04 2.06219e+02 3.52326e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59361e+04 -2.16945e+03 -2.58986e+05 6.30388e+02 -1.44311e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50302e+04 -8.92805e+04 1.20531e+05 2.94553e+02 2.04674e+02 Constr. rmsd 3.10278e-06 DD step 5499999 vol min/aver 0.292 load imb.: force 11.3% pme mesh/force 1.111 Step Time 5500000 11000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61040e+03 2.44066e+04 1.79933e+04 1.82158e+02 3.36685e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57415e+04 -1.83927e+03 -2.58957e+05 6.21147e+02 -1.43874e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53087e+04 -8.85654e+04 1.20573e+05 2.96044e+02 1.99014e+02 Constr. rmsd 3.04469e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5500999 vol min/aver 0.300! load imb.: force 13.6% pme mesh/force 1.122 Step Time 5501000 11002.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41604e+03 2.44614e+04 1.80851e+04 1.77579e+02 3.42693e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57922e+04 -1.97900e+03 -2.59903e+05 6.24193e+02 -1.44899e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53302e+04 -8.95688e+04 1.20727e+05 2.96159e+02 9.29628e+01 Constr. rmsd 3.06573e-06 DD step 5501999 vol min/aver 0.304 load imb.: force 9.4% pme mesh/force 1.081 Step Time 5502000 11004.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39655e+03 2.44189e+04 1.80085e+04 2.10461e+02 3.51928e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58535e+04 -2.45471e+03 -2.59294e+05 6.09426e+02 -1.44732e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44734e+04 -9.02586e+04 1.20834e+05 2.91573e+02 4.18410e+01 Constr. rmsd 2.91609e-06 DD step 5502999 vol min/aver 0.301 load imb.: force 8.8% pme mesh/force 1.119 Step Time 5503000 11006.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59212e+03 2.40733e+04 1.80893e+04 2.03280e+02 3.41382e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55615e+04 -1.70893e+03 -2.59243e+05 6.03438e+02 -1.44415e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50431e+04 -8.93719e+04 1.20766e+05 2.94622e+02 -3.69196e+02 Constr. rmsd 3.07304e-06 DD step 5503999 vol min/aver 0.308 load imb.: force 11.1% pme mesh/force 1.163 Step Time 5504000 11008.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48565e+03 2.43416e+04 1.82790e+04 2.10292e+02 3.50691e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56621e+04 -1.55794e+03 -2.60099e+05 6.33276e+02 -1.44538e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55088e+04 -8.90292e+04 1.20887e+05 2.97115e+02 3.62830e+02 Constr. rmsd 3.05693e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5504999 vol min/aver 0.319! load imb.: force 10.4% pme mesh/force 1.122 Step Time 5505000 11010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50228e+03 2.39006e+04 1.79620e+04 2.09399e+02 3.36827e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55341e+04 -2.14267e+03 -2.59719e+05 6.03587e+02 -1.45781e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52212e+04 -9.05602e+04 1.20895e+05 2.95576e+02 6.25560e+01 Constr. rmsd 3.12432e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5505999 vol min/aver 0.314! load imb.: force 10.8% pme mesh/force 1.160 Step Time 5506000 11012.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31622e+03 2.44559e+04 1.81005e+04 2.04154e+02 3.58679e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56201e+04 -2.62179e+03 -2.58501e+05 6.09250e+02 -1.44230e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48345e+04 -8.93951e+04 1.20894e+05 2.93506e+02 5.68743e+02 Constr. rmsd 3.09306e-06 DD step 5506999 vol min/aver 0.318 load imb.: force 10.0% pme mesh/force 1.115 Step Time 5507000 11014.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46591e+03 2.42952e+04 1.81269e+04 1.83534e+02 3.39679e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55564e+04 -2.37568e+03 -2.58815e+05 6.04003e+02 -1.44562e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52021e+04 -8.93602e+04 1.20880e+05 2.95473e+02 -1.66135e+02 Constr. rmsd 2.89383e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5507999 vol min/aver 0.321! load imb.: force 8.1% pme mesh/force 1.110 Step Time 5508000 11016.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52537e+03 2.42837e+04 1.81412e+04 1.82625e+02 3.45932e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57074e+04 -1.53522e+03 -2.59908e+05 6.01492e+02 -1.44542e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49262e+04 -8.96157e+04 1.20801e+05 2.93996e+02 -7.30793e+01 Constr. rmsd 2.88995e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5508999 vol min/aver 0.303! load imb.: force 12.3% pme mesh/force 1.061 Step Time 5509000 11018.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53579e+03 2.41495e+04 1.80878e+04 1.67913e+02 3.52003e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57762e+04 -2.92736e+03 -2.59130e+05 6.43496e+02 -1.45177e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47733e+04 -9.04037e+04 1.20875e+05 2.93178e+02 -5.27944e+02 Constr. rmsd 3.01287e-06 DD step 5509999 vol min/aver 0.288 load imb.: force 10.9% pme mesh/force 1.118 Step Time 5510000 11020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47410e+03 2.44359e+04 1.80252e+04 1.76271e+02 3.56108e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56728e+04 -1.70335e+03 -2.59611e+05 6.41748e+02 -1.44328e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52314e+04 -8.90964e+04 1.20975e+05 2.95630e+02 3.48313e+02 Constr. rmsd 3.00912e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5510999 vol min/aver 0.285! load imb.: force 11.1% pme mesh/force 1.129 Step Time 5511000 11022.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38967e+03 2.41608e+04 1.81252e+04 2.01179e+02 3.34262e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53076e+04 -2.26941e+03 -2.58706e+05 6.01567e+02 -1.44847e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55478e+04 -8.92992e+04 1.20966e+05 2.97323e+02 1.93271e+02 Constr. rmsd 2.99457e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5511999 vol min/aver 0.292! load imb.: force 11.2% pme mesh/force 1.110 Step Time 5512000 11024.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54193e+03 2.41372e+04 1.81671e+04 2.20782e+02 3.49268e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55523e+04 -2.31367e+03 -2.58536e+05 6.53396e+02 -1.44085e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53121e+04 -8.87726e+04 1.20889e+05 2.96062e+02 -6.21579e+02 Constr. rmsd 2.91817e-06 DD step 5512999 vol min/aver 0.299 load imb.: force 10.3% pme mesh/force 1.131 Step Time 5513000 11026.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37980e+03 2.40381e+04 1.82323e+04 1.62321e+02 3.46528e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56287e+04 -2.37318e+03 -2.58603e+05 5.86913e+02 -1.44483e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47687e+04 -8.97139e+04 1.20924e+05 2.93154e+02 -8.31842e+01 Constr. rmsd 2.98276e-06 DD step 5513999 vol min/aver 0.283 load imb.: force 8.6% pme mesh/force 1.120 Step Time 5514000 11028.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49184e+03 2.43375e+04 1.80857e+04 1.78871e+02 3.45496e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54274e+04 -2.46746e+03 -2.59076e+05 6.21727e+02 -1.44946e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52633e+04 -8.96825e+04 1.21057e+05 2.95801e+02 2.00879e+01 Constr. rmsd 3.07932e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5514999 vol min/aver 0.274! load imb.: force 12.2% pme mesh/force 1.109 Step Time 5515000 11030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42705e+03 2.42375e+04 1.83462e+04 1.66027e+02 3.44774e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56622e+04 -2.38638e+03 -2.58863e+05 6.31744e+02 -1.44331e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53590e+04 -8.89717e+04 1.21119e+05 2.96313e+02 -4.85977e+02 Constr. rmsd 3.01282e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5515999 vol min/aver 0.283! load imb.: force 11.3% pme mesh/force 1.106 Step Time 5516000 11032.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26787e+03 2.42488e+04 1.80891e+04 1.75864e+02 3.40967e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55428e+04 -1.99187e+03 -2.58532e+05 6.32726e+02 -1.44157e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45277e+04 -8.96293e+04 1.21092e+05 2.91864e+02 2.20205e+02 Constr. rmsd 2.97429e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5516999 vol min/aver 0.256! load imb.: force 10.4% pme mesh/force 1.134 Step Time 5517000 11034.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48205e+03 2.40694e+04 1.81380e+04 1.40954e+02 3.40173e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58737e+04 -1.87597e+03 -2.59310e+05 6.42939e+02 -1.44437e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51973e+04 -8.92399e+04 1.21165e+05 2.95448e+02 -2.77276e+02 Constr. rmsd 2.90725e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5517999 vol min/aver 0.266! load imb.: force 9.8% pme mesh/force 1.154 Step Time 5518000 11036.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61877e+03 2.44086e+04 1.81037e+04 1.76410e+02 3.53590e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55608e+04 -2.12243e+03 -2.58795e+05 6.50796e+02 -1.43862e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57027e+04 -8.81597e+04 1.21183e+05 2.98153e+02 -3.55039e+01 Constr. rmsd 3.09415e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5518999 vol min/aver 0.295! load imb.: force 9.9% pme mesh/force 1.137 Step Time 5519000 11038.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62590e+03 2.41439e+04 1.81694e+04 1.88585e+02 3.51944e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57452e+04 -2.02310e+03 -2.59475e+05 6.68130e+02 -1.44437e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52004e+04 -8.92367e+04 1.21401e+05 2.95464e+02 5.20288e+02 Constr. rmsd 2.99425e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5519999 vol min/aver 0.292! load imb.: force 11.0% pme mesh/force 1.087 Step Time 5520000 11040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50564e+03 2.41937e+04 1.82003e+04 1.53015e+02 3.48656e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57623e+04 -2.63897e+03 -2.58284e+05 6.45937e+02 -1.43976e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56278e+04 -8.83479e+04 1.21473e+05 2.97752e+02 2.10890e+02 Constr. rmsd 3.00540e-06 DD step 5520999 vol min/aver 0.286 load imb.: force 10.0% pme mesh/force 1.127 Step Time 5521000 11042.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56840e+03 2.38604e+04 1.82063e+04 1.50737e+02 3.45062e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58206e+04 -2.37145e+03 -2.58981e+05 6.13452e+02 -1.44682e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47683e+04 -8.99136e+04 1.21618e+05 2.93151e+02 2.07484e+02 Constr. rmsd 2.97489e-06 DD step 5521999 vol min/aver 0.281 load imb.: force 9.7% pme mesh/force 1.152 Step Time 5522000 11044.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48884e+03 2.39065e+04 1.82344e+04 1.80951e+02 3.40752e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56399e+04 -1.99917e+03 -2.59294e+05 5.73759e+02 -1.44861e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45960e+04 -9.02653e+04 1.21515e+05 2.92229e+02 -6.68904e+01 Constr. rmsd 3.00926e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5522999 vol min/aver 0.286! load imb.: force 10.7% pme mesh/force 1.151 Step Time 5523000 11046.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45594e+03 2.39857e+04 1.79513e+04 1.79861e+02 3.37813e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57883e+04 -1.56681e+03 -2.60314e+05 6.09318e+02 -1.45533e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52506e+04 -9.02822e+04 1.21623e+05 2.95733e+02 5.65946e+02 Constr. rmsd 2.89672e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5523999 vol min/aver 0.271! load imb.: force 13.9% pme mesh/force 1.151 Step Time 5524000 11048.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42690e+03 2.39480e+04 1.82290e+04 2.09701e+02 3.43571e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56559e+04 -2.14919e+03 -2.59282e+05 6.43626e+02 -1.44882e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50337e+04 -8.98482e+04 1.21766e+05 2.94572e+02 -1.98563e+02 Constr. rmsd 2.96381e-06 DD step 5524999 vol min/aver 0.268 load imb.: force 9.8% pme mesh/force 1.130 Step Time 5525000 11050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46250e+03 2.44070e+04 1.77924e+04 1.65331e+02 3.35823e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57456e+04 -1.10530e+03 -2.59790e+05 5.72089e+02 -1.44392e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48895e+04 -8.95028e+04 1.21902e+05 2.93800e+02 5.76682e+02 Constr. rmsd 3.02409e-06 DD step 5525999 vol min/aver 0.274 load imb.: force 11.4% pme mesh/force 1.105 Step Time 5526000 11052.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59447e+03 2.42581e+04 1.81579e+04 1.58218e+02 3.46995e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56839e+04 -1.82693e+03 -2.59557e+05 6.35272e+02 -1.44427e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55062e+04 -8.89204e+04 1.21777e+05 2.97101e+02 -1.14106e+02 Constr. rmsd 2.88221e-06 DD step 5526999 vol min/aver 0.266 load imb.: force 9.7% pme mesh/force 1.127 Step Time 5527000 11054.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49007e+03 2.45004e+04 1.82490e+04 1.46164e+02 3.45226e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56490e+04 -1.70700e+03 -2.59302e+05 6.68204e+02 -1.43854e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55571e+04 -8.82965e+04 1.21712e+05 2.97373e+02 3.59191e+02 Constr. rmsd 2.93633e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5527999 vol min/aver 0.271! load imb.: force 10.6% pme mesh/force 1.132 Step Time 5528000 11056.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47217e+03 2.43314e+04 1.80410e+04 1.46229e+02 3.40752e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57068e+04 -2.20935e+03 -2.58772e+05 6.64548e+02 -1.44212e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51029e+04 -8.91092e+04 1.21707e+05 2.94943e+02 -5.92436e+01 Constr. rmsd 3.05419e-06 DD step 5528999 vol min/aver 0.272 load imb.: force 9.9% pme mesh/force 1.182 Step Time 5529000 11058.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26276e+03 2.42112e+04 1.82184e+04 1.45611e+02 3.42202e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57066e+04 -2.37084e+03 -2.58606e+05 6.23336e+02 -1.44386e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51041e+04 -8.92824e+04 1.21585e+05 2.94949e+02 -4.47019e+02 Constr. rmsd 2.95331e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5529999 vol min/aver 0.286! load imb.: force 9.8% pme mesh/force 1.128 Step Time 5530000 11060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54152e+03 2.42887e+04 1.79722e+04 1.73476e+02 3.36861e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54406e+04 -2.27172e+03 -2.58245e+05 5.81937e+02 -1.44149e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46706e+04 -8.94787e+04 1.21651e+05 2.92628e+02 -4.70254e+00 Constr. rmsd 3.08930e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5530999 vol min/aver 0.273! load imb.: force 11.2% pme mesh/force 1.247 Step Time 5531000 11062.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44635e+03 2.40607e+04 1.79699e+04 1.59224e+02 3.40180e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56717e+04 -2.77540e+03 -2.58364e+05 6.11571e+02 -1.44818e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50887e+04 -8.97298e+04 1.21742e+05 2.94866e+02 -1.29835e+02 Constr. rmsd 3.07637e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5531999 vol min/aver 0.277! load imb.: force 9.9% pme mesh/force 1.106 Step Time 5532000 11064.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38260e+03 2.41556e+04 1.81183e+04 1.98987e+02 3.52803e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55993e+04 -2.52963e+03 -2.58337e+05 5.98420e+02 -1.44286e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56872e+04 -8.85986e+04 1.21916e+05 2.98070e+02 2.70147e+02 Constr. rmsd 2.97632e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5532999 vol min/aver 0.286! load imb.: force 10.6% pme mesh/force 1.123 Step Time 5533000 11066.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38823e+03 2.45439e+04 1.79549e+04 1.87763e+02 3.37598e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57812e+04 -2.06785e+03 -2.59247e+05 6.17321e+02 -1.44466e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54149e+04 -8.90506e+04 1.21903e+05 2.96612e+02 -3.71517e+02 Constr. rmsd 2.94939e-06 DD step 5533999 vol min/aver 0.311 load imb.: force 13.3% pme mesh/force 1.129 Step Time 5534000 11068.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59572e+03 2.42566e+04 1.80693e+04 1.91501e+02 3.43983e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59158e+04 -1.73779e+03 -2.59195e+05 5.82635e+02 -1.43882e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54701e+04 -8.84115e+04 1.21933e+05 2.96908e+02 2.19697e+02 Constr. rmsd 2.86386e-06 DD step 5534999 vol min/aver 0.291 load imb.: force 10.2% pme mesh/force 1.090 Step Time 5535000 11070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50219e+03 2.47691e+04 1.80777e+04 1.95583e+02 3.43932e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57850e+04 -2.62680e+03 -2.58495e+05 6.47568e+02 -1.43706e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54366e+04 -8.82690e+04 1.21960e+05 2.96729e+02 -2.88662e+02 Constr. rmsd 2.94951e-06 DD step 5535999 vol min/aver 0.292 load imb.: force 11.0% pme mesh/force 1.125 Step Time 5536000 11072.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38851e+03 2.42660e+04 1.80295e+04 2.02044e+02 3.42046e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59210e+04 -2.24798e+03 -2.59028e+05 6.09500e+02 -1.44439e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55277e+04 -8.89109e+04 1.22048e+05 2.97216e+02 -1.10667e+02 Constr. rmsd 3.01299e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5536999 vol min/aver 0.293! load imb.: force 10.7% pme mesh/force 1.124 Step Time 5537000 11074.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41649e+03 2.41415e+04 1.82334e+04 2.21408e+02 3.34650e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58770e+04 -2.87127e+03 -2.58071e+05 6.28026e+02 -1.44078e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47212e+04 -8.93572e+04 1.22012e+05 2.92899e+02 -5.41988e+02 Constr. rmsd 2.94461e-06 DD step 5537999 vol min/aver 0.293 load imb.: force 13.3% pme mesh/force 1.105 Step Time 5538000 11076.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40574e+03 2.44129e+04 1.78262e+04 1.98915e+02 3.59253e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59615e+04 -2.16166e+03 -2.59054e+05 5.92802e+02 -1.44225e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56161e+04 -8.86086e+04 1.22062e+05 2.97689e+02 6.08950e+02 Constr. rmsd 3.02214e-06 DD step 5538999 vol min/aver 0.293 load imb.: force 9.4% pme mesh/force 1.079 Step Time 5539000 11078.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56593e+03 2.44702e+04 1.80214e+04 1.67145e+02 3.42483e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57694e+04 -2.93799e+03 -2.57559e+05 5.85011e+02 -1.43494e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55675e+04 -8.79261e+04 1.22076e+05 2.97429e+02 1.58153e+02 Constr. rmsd 2.97369e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5539999 vol min/aver 0.315! load imb.: force 12.8% pme mesh/force 1.101 Step Time 5540000 11080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48996e+03 2.41965e+04 1.79811e+04 1.71892e+02 3.45371e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57324e+04 -2.72698e+03 -2.58326e+05 6.01275e+02 -1.44426e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54055e+04 -8.90204e+04 1.22060e+05 2.96562e+02 -5.13374e+01 Constr. rmsd 3.01550e-06 DD step 5540999 vol min/aver 0.311 load imb.: force 9.5% pme mesh/force 1.107 Step Time 5541000 11082.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58011e+03 2.45856e+04 1.79213e+04 1.87981e+02 3.48241e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56475e+04 -1.95581e+03 -2.58705e+05 6.19462e+02 -1.43636e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50431e+04 -8.85931e+04 1.21999e+05 2.94622e+02 4.33023e+02 Constr. rmsd 2.91135e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5541999 vol min/aver 0.294! load imb.: force 11.6% pme mesh/force 1.125 Step Time 5542000 11084.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66850e+03 2.44668e+04 1.81188e+04 1.86628e+02 3.38184e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56009e+04 -2.66935e+03 -2.58228e+05 6.27169e+02 -1.43847e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43988e+04 -8.94482e+04 1.22277e+05 2.91174e+02 -1.68619e+02 Constr. rmsd 3.01945e-06 DD step 5542999 vol min/aver 0.292 load imb.: force 9.6% pme mesh/force 1.139 Step Time 5543000 11086.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72234e+03 2.39009e+04 1.79969e+04 1.90681e+02 3.42839e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58005e+04 -1.90838e+03 -2.59041e+05 6.19351e+02 -1.44290e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46432e+04 -8.96468e+04 1.22100e+05 2.92482e+02 -2.02591e+02 Constr. rmsd 2.96770e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5543999 vol min/aver 0.309! load imb.: force 8.6% pme mesh/force 1.098 Step Time 5544000 11088.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49547e+03 2.39358e+04 1.78621e+04 1.89530e+02 3.47385e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57387e+04 -2.00557e+03 -2.59421e+05 6.24277e+02 -1.45107e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47791e+04 -9.03277e+04 1.22183e+05 2.93209e+02 1.06431e+02 Constr. rmsd 3.15502e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 5544999 vol min/aver 0.304! load imb.: force 9.4% pme mesh/force 1.076 Step Time 5545000 11090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53903e+03 2.42025e+04 1.81135e+04 1.40372e+02 3.35708e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55582e+04 -1.95239e+03 -2.59432e+05 6.30615e+02 -1.44843e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45061e+04 -9.03369e+04 1.22355e+05 2.91748e+02 -1.72674e+02 Constr. rmsd 3.02686e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 5545999 vol min/aver 0.320! load imb.: force 10.4% pme mesh/force 1.111 Step Time 5546000 11092.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40653e+03 2.42823e+04 1.80327e+04 1.82270e+02 3.40994e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56282e+04 -2.09689e+03 -2.59186e+05 6.49127e+02 -1.44692e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53557e+04 -8.93364e+04 1.22407e+05 2.96295e+02 2.30887e+02 Constr. rmsd 3.17491e-06 DD step 5546999 vol min/aver 0.316 load imb.: force 10.0% pme mesh/force 1.106 Step Time 5547000 11094.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39936e+03 2.44444e+04 1.81355e+04 1.87110e+02 3.45655e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58158e+04 -1.96338e+03 -2.59299e+05 6.72021e+02 -1.44152e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53651e+04 -8.87865e+04 1.22527e+05 2.96346e+02 3.69710e+02 Constr. rmsd 2.98406e-06 DD step 5547999 vol min/aver 0.319 load imb.: force 10.4% pme mesh/force 1.133 Step Time 5548000 11096.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45059e+03 2.40659e+04 1.81648e+04 1.85679e+02 3.37088e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59508e+04 -2.98403e+03 -2.59021e+05 5.84586e+02 -1.45232e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50118e+04 -9.02201e+04 1.22527e+05 2.94455e+02 -2.09910e+02 Constr. rmsd 3.11417e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5548999 vol min/aver 0.327! load imb.: force 10.6% pme mesh/force 1.121 Step Time 5549000 11098.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34141e+03 2.43068e+04 1.79500e+04 1.85939e+02 3.44058e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57990e+04 -2.07560e+03 -2.58686e+05 6.14083e+02 -1.44124e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48688e+04 -8.92547e+04 1.22515e+05 2.93689e+02 4.78475e+02 Constr. rmsd 3.01772e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5549999 vol min/aver 0.338! load imb.: force 9.2% pme mesh/force 1.068 Step Time 5550000 11100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43594e+03 2.42494e+04 1.79890e+04 1.81870e+02 3.48573e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56215e+04 -2.19018e+03 -2.58777e+05 6.39963e+02 -1.44363e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56257e+04 -8.87377e+04 1.22571e+05 2.97740e+02 1.41040e+02 Constr. rmsd 3.12268e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5550999 vol min/aver 0.333! load imb.: force 10.1% pme mesh/force 1.086 Step Time 5551000 11102.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45656e+03 2.39673e+04 1.79976e+04 2.16990e+02 3.45837e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59404e+04 -1.48408e+03 -2.60118e+05 6.21565e+02 -1.44943e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47786e+04 -9.01646e+04 1.22562e+05 2.93207e+02 4.13090e+02 Constr. rmsd 2.99825e-06 DD step 5551999 vol min/aver 0.317 load imb.: force 11.6% pme mesh/force 1.109 Step Time 5552000 11104.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56186e+03 2.40667e+04 1.78119e+04 2.19153e+02 3.35608e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58049e+04 -2.04295e+03 -2.59327e+05 6.57229e+02 -1.44893e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52739e+04 -8.96187e+04 1.22535e+05 2.95858e+02 1.93052e+02 Constr. rmsd 3.07911e-06 DD step 5552999 vol min/aver 0.315 load imb.: force 11.6% pme mesh/force 1.099 Step Time 5553000 11106.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40989e+03 2.42318e+04 1.81139e+04 1.93388e+02 3.39886e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59279e+04 -2.10078e+03 -2.58960e+05 6.21415e+02 -1.44163e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51913e+04 -8.89719e+04 1.22544e+05 2.95416e+02 -5.73034e+01 Constr. rmsd 3.13512e-06 DD step 5553999 vol min/aver 0.307 load imb.: force 9.1% pme mesh/force 1.146 Step Time 5554000 11108.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66013e+03 2.45124e+04 1.78635e+04 1.70194e+02 3.45868e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57413e+04 -1.49310e+03 -2.59627e+05 6.12889e+02 -1.44101e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42934e+04 -8.98071e+04 1.22721e+05 2.90610e+02 8.28687e+02 Constr. rmsd 3.01478e-06 DD step 5554999 vol min/aver 0.298 load imb.: force 9.2% pme mesh/force 1.093 Step Time 5555000 11110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55424e+03 2.41397e+04 1.81006e+04 1.73271e+02 3.49459e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58739e+04 -2.00547e+03 -2.58931e+05 6.13399e+02 -1.43986e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52037e+04 -8.87828e+04 1.22758e+05 2.95482e+02 1.99851e+02 Constr. rmsd 2.99629e-06 DD step 5555999 vol min/aver 0.290 load imb.: force 10.7% pme mesh/force 1.096 Step Time 5556000 11112.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60112e+03 2.46463e+04 1.78169e+04 2.17793e+02 3.50995e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59039e+04 -1.63124e+03 -2.59282e+05 5.77318e+02 -1.43640e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48089e+04 -8.88308e+04 1.22756e+05 2.93368e+02 1.43820e+02 Constr. rmsd 2.94902e-06 DD step 5556999 vol min/aver 0.279 load imb.: force 11.0% pme mesh/force 1.116 Step Time 5557000 11114.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55197e+03 2.43338e+04 1.78896e+04 1.92834e+02 3.37495e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58902e+04 -2.40073e+03 -2.58571e+05 6.08509e+02 -1.44130e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55511e+04 -8.85786e+04 1.22722e+05 2.97341e+02 -2.10284e+02 Constr. rmsd 3.08865e-06 DD step 5557999 vol min/aver 0.286 load imb.: force 10.1% pme mesh/force 1.140 Step Time 5558000 11116.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48769e+03 2.41456e+04 1.79927e+04 1.60013e+02 3.52181e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57950e+04 -1.84778e+03 -2.58866e+05 5.97002e+02 -1.44014e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50032e+04 -8.90104e+04 1.22677e+05 2.94409e+02 -6.06291e+01 Constr. rmsd 2.99068e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5558999 vol min/aver 0.288! load imb.: force 9.4% pme mesh/force 1.163 Step Time 5559000 11118.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59765e+03 2.43854e+04 1.81079e+04 2.05726e+02 3.33232e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57576e+04 -2.03498e+03 -2.58711e+05 6.20596e+02 -1.43739e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56252e+04 -8.81140e+04 1.22655e+05 2.97738e+02 -2.58900e+02 Constr. rmsd 3.10679e-06 DD step 5559999 vol min/aver 0.302 load imb.: force 12.1% pme mesh/force 1.111 Step Time 5560000 11120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48959e+03 2.43791e+04 1.81210e+04 2.01833e+02 3.48034e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57688e+04 -2.42086e+03 -2.57945e+05 6.20279e+02 -1.43305e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52782e+04 -8.80268e+04 1.22571e+05 2.95881e+02 1.06339e+02 Constr. rmsd 3.03074e-06 DD step 5560999 vol min/aver 0.279 load imb.: force 9.0% pme mesh/force 1.160 Step Time 5561000 11122.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58732e+03 2.46203e+04 1.79866e+04 1.62457e+02 3.40081e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60046e+04 -2.17637e+03 -2.57804e+05 6.39307e+02 -1.42579e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.65983e+04 -8.59803e+04 1.22603e+05 3.02947e+02 -1.00397e+02 Constr. rmsd 3.11254e-06 DD step 5561999 vol min/aver 0.277 load imb.: force 8.1% pme mesh/force 1.122 Step Time 5562000 11124.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62256e+03 2.46804e+04 1.79500e+04 1.86784e+02 3.28167e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55785e+04 -2.44813e+03 -2.57402e+05 6.32407e+02 -1.42918e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60819e+04 -8.68356e+04 1.22759e+05 3.00182e+02 -7.12188e+02 Constr. rmsd 3.08452e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5562999 vol min/aver 0.292! load imb.: force 10.0% pme mesh/force 1.137 Step Time 5563000 11126.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43366e+03 2.46412e+04 1.78337e+04 1.69564e+02 3.31485e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56831e+04 -2.51470e+03 -2.58156e+05 6.25756e+02 -1.43969e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52910e+04 -8.86782e+04 1.22797e+05 2.95949e+02 -3.82160e+02 Constr. rmsd 3.00921e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5563999 vol min/aver 0.302! load imb.: force 8.8% pme mesh/force 1.125 Step Time 5564000 11128.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69457e+03 2.45329e+04 1.81215e+04 1.92152e+02 3.39602e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58615e+04 -1.97080e+03 -2.58611e+05 6.17844e+02 -1.43165e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48989e+04 -8.82662e+04 1.22809e+05 2.93850e+02 -1.45038e+02 Constr. rmsd 2.96431e-06 DD step 5564999 vol min/aver 0.321 load imb.: force 10.4% pme mesh/force 1.136 Step Time 5565000 11130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58412e+03 2.42353e+04 1.81780e+04 1.74541e+02 3.38634e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58745e+04 -2.14002e+03 -2.58751e+05 6.08088e+02 -1.43850e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48419e+04 -8.90086e+04 1.22813e+05 2.93545e+02 1.62003e+02 Constr. rmsd 3.16938e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5565999 vol min/aver 0.309! load imb.: force 9.7% pme mesh/force 1.135 Step Time 5566000 11132.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52244e+03 2.42405e+04 1.80212e+04 2.03119e+02 3.41019e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60042e+04 -2.13694e+03 -2.58671e+05 6.03805e+02 -1.43802e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55039e+04 -8.82985e+04 1.22892e+05 2.97089e+02 -6.52051e+01 Constr. rmsd 2.96866e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5566999 vol min/aver 0.308! load imb.: force 11.4% pme mesh/force 1.140 Step Time 5567000 11134.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41215e+03 2.43080e+04 1.78241e+04 1.90436e+02 3.43790e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59788e+04 -1.82564e+03 -2.59349e+05 6.64826e+02 -1.44358e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49896e+04 -8.93684e+04 1.22918e+05 2.94336e+02 -1.40198e+02 Constr. rmsd 2.96352e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5567999 vol min/aver 0.311! load imb.: force 10.1% pme mesh/force 1.175 Step Time 5568000 11136.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57924e+03 2.38316e+04 1.79074e+04 2.42466e+02 3.51003e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59442e+04 -1.97412e+03 -2.59395e+05 6.32333e+02 -1.44722e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56483e+04 -8.90733e+04 1.22856e+05 2.97862e+02 -4.44227e+01 Constr. rmsd 3.06877e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5568999 vol min/aver 0.303! load imb.: force 11.9% pme mesh/force 1.186 Step Time 5569000 11138.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58776e+03 2.43613e+04 1.80036e+04 2.11398e+02 3.46768e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57143e+04 -2.08662e+03 -2.58470e+05 6.13329e+02 -1.43598e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53155e+04 -8.82820e+04 1.22939e+05 2.96080e+02 1.39838e+02 Constr. rmsd 3.01945e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5569999 vol min/aver 0.348! load imb.: force 14.1% pme mesh/force 1.140 Step Time 5570000 11140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55815e+03 2.42815e+04 1.79501e+04 2.11040e+02 3.40684e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58160e+04 -2.04711e+03 -2.59657e+05 6.15512e+02 -1.44865e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57742e+04 -8.90906e+04 1.23050e+05 2.98536e+02 -6.00279e+02 Constr. rmsd 3.15225e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5570999 vol min/aver 0.314! load imb.: force 9.8% pme mesh/force 1.123 Step Time 5571000 11142.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54637e+03 2.44953e+04 1.81266e+04 1.87939e+02 3.48441e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59724e+04 -2.37325e+03 -2.58467e+05 6.27132e+02 -1.43401e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54166e+04 -8.79839e+04 1.23165e+05 2.96622e+02 2.12921e+02 Constr. rmsd 3.03178e-06 DD step 5571999 vol min/aver 0.317 load imb.: force 11.2% pme mesh/force 1.139 Step Time 5572000 11144.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53674e+03 2.45124e+04 1.80147e+04 1.70870e+02 3.42785e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60084e+04 -2.52418e+03 -2.58157e+05 6.08412e+02 -1.43402e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55708e+04 -8.78311e+04 1.23382e+05 2.97447e+02 -1.41981e+01 Constr. rmsd 3.12623e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 5572999 vol min/aver 0.320! load imb.: force 9.6% pme mesh/force 1.069 Step Time 5573000 11146.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49291e+03 2.44312e+04 1.78183e+04 1.96227e+02 3.41266e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59078e+04 -2.04610e+03 -2.58488e+05 6.49523e+02 -1.43626e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54890e+04 -8.81367e+04 1.23339e+05 2.97009e+02 -1.22761e+02 Constr. rmsd 3.01839e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5573999 vol min/aver 0.298! load imb.: force 8.7% pme mesh/force 1.127 Step Time 5574000 11148.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57336e+03 2.45462e+04 1.79623e+04 1.55706e+02 3.35601e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59012e+04 -2.13343e+03 -2.58305e+05 6.41294e+02 -1.43302e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57962e+04 -8.75062e+04 1.23282e+05 2.98653e+02 1.53913e+01 Constr. rmsd 3.05138e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 5574999 vol min/aver 0.303! load imb.: force 11.0% pme mesh/force 1.105 Step Time 5575000 11150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54098e+03 2.46092e+04 1.80221e+04 1.80860e+02 3.41124e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59685e+04 -2.07524e+03 -2.58036e+05 6.11544e+02 -1.42766e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53124e+04 -8.74540e+04 1.23245e+05 2.96064e+02 -1.58038e+02 Constr. rmsd 2.92757e-06 DD step 5575999 vol min/aver 0.322 load imb.: force 10.4% pme mesh/force 1.092 Step Time 5576000 11152.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39994e+03 2.42089e+04 1.79961e+04 1.94342e+02 3.54174e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60147e+04 -2.56364e+03 -2.58698e+05 6.72767e+02 -1.44233e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52673e+04 -8.89655e+04 1.23307e+05 2.95823e+02 -1.27503e+02 Constr. rmsd 2.97681e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5576999 vol min/aver 0.327! load imb.: force 14.8% pme mesh/force 1.129 Step Time 5577000 11154.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42909e+03 2.44820e+04 1.78874e+04 2.00855e+02 3.30097e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59422e+04 -8.47175e+02 -2.60103e+05 6.15062e+02 -1.44093e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53206e+04 -8.87726e+04 1.23243e+05 2.96107e+02 4.39087e+02 Constr. rmsd 3.08713e-06 DD step 5577999 vol min/aver 0.334 load imb.: force 11.5% pme mesh/force 1.102 Step Time 5578000 11156.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66221e+03 2.43016e+04 1.80168e+04 1.92147e+02 3.47515e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61113e+04 -1.89878e+03 -2.59086e+05 6.27057e+02 -1.43599e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53202e+04 -8.82787e+04 1.23270e+05 2.96105e+02 5.41244e+01 Constr. rmsd 2.95362e-06 DD step 5578999 vol min/aver 0.335 load imb.: force 10.3% pme mesh/force 1.050 Step Time 5579000 11158.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44416e+03 2.42426e+04 1.80985e+04 1.99600e+02 3.50787e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59437e+04 -1.19273e+03 -2.59276e+05 6.09613e+02 -1.43423e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50508e+04 -8.83723e+04 1.23327e+05 2.94664e+02 8.38660e+02 Constr. rmsd 2.95626e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5579999 vol min/aver 0.325! load imb.: force 8.9% pme mesh/force 1.112 Step Time 5580000 11160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43116e+03 2.46387e+04 1.80422e+04 1.54836e+02 3.39404e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57336e+04 -1.67747e+03 -2.58389e+05 6.67640e+02 -1.43005e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55489e+04 -8.74557e+04 1.23351e+05 2.97330e+02 -4.31697e+01 Constr. rmsd 3.03277e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5580999 vol min/aver 0.332! load imb.: force 12.3% pme mesh/force 1.106 Step Time 5581000 11162.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57411e+03 2.43737e+04 1.80512e+04 1.67335e+02 3.40959e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58280e+04 -2.89456e+03 -2.57643e+05 6.64922e+02 -1.43469e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61511e+04 -8.73179e+04 1.23438e+05 3.00553e+02 -6.70942e+02 Constr. rmsd 3.14097e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5581999 vol min/aver 0.342! load imb.: force 10.5% pme mesh/force 1.119 Step Time 5582000 11164.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63650e+03 2.47034e+04 1.80511e+04 1.82453e+02 3.37466e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59102e+04 -1.68093e+03 -2.58898e+05 6.47470e+02 -1.43073e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63764e+04 -8.66965e+04 1.23707e+05 3.01759e+02 1.63746e+02 Constr. rmsd 2.91257e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5582999 vol min/aver 0.348! load imb.: force 10.5% pme mesh/force 1.099 Step Time 5583000 11166.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44408e+03 2.45060e+04 1.80290e+04 2.01936e+02 3.61371e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58936e+04 -2.40756e+03 -2.58377e+05 5.87523e+02 -1.43508e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61661e+04 -8.73421e+04 1.23677e+05 3.00633e+02 3.78568e+02 Constr. rmsd 3.14377e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 5583999 vol min/aver 0.335! load imb.: force 9.4% pme mesh/force 1.087 Step Time 5584000 11168.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49556e+03 2.43550e+04 1.80681e+04 1.85908e+02 3.51741e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61632e+04 -1.78395e+03 -2.59184e+05 6.18940e+02 -1.43564e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57632e+04 -8.78006e+04 1.23755e+05 2.98476e+02 1.47534e+01 Constr. rmsd 3.02387e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5584999 vol min/aver 0.329! load imb.: force 8.7% pme mesh/force 1.098 Step Time 5585000 11170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46096e+03 2.38922e+04 1.80429e+04 1.61306e+02 3.42187e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60523e+04 -1.91197e+03 -2.59360e+05 6.04788e+02 -1.44636e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54497e+04 -8.91860e+04 1.23652e+05 2.96799e+02 2.02825e+02 Constr. rmsd 3.01133e-06 DD step 5585999 vol min/aver 0.339 load imb.: force 10.7% pme mesh/force 1.100 Step Time 5586000 11172.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51874e+03 2.42708e+04 1.79370e+04 1.97692e+02 3.36537e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57436e+04 -2.30753e+03 -2.58567e+05 6.23254e+02 -1.44219e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47022e+04 -8.95164e+04 1.23699e+05 2.92798e+02 -5.05543e+02 Constr. rmsd 3.01994e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5586999 vol min/aver 0.312! load imb.: force 8.7% pme mesh/force 1.157 Step Time 5587000 11174.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43462e+03 2.41238e+04 1.81764e+04 2.36230e+02 3.48788e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61317e+04 -2.15022e+03 -2.59079e+05 6.42148e+02 -1.43996e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46774e+04 -8.93191e+04 1.23671e+05 2.92665e+02 7.75057e+01 Constr. rmsd 2.95060e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5587999 vol min/aver 0.311! load imb.: force 10.0% pme mesh/force 1.115 Step Time 5588000 11176.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63333e+03 2.44107e+04 1.80228e+04 1.93715e+02 3.52586e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61042e+04 -2.08306e+03 -2.58672e+05 6.30642e+02 -1.43234e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53684e+04 -8.78656e+04 1.23794e+05 2.96363e+02 3.94083e+01 Constr. rmsd 3.09498e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5588999 vol min/aver 0.317! load imb.: force 11.9% pme mesh/force 1.136 Step Time 5589000 11178.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50567e+03 2.45570e+04 1.79426e+04 1.50324e+02 3.45539e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59514e+04 -1.79256e+03 -2.58475e+05 6.32181e+02 -1.43073e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53218e+04 -8.77514e+04 1.23851e+05 2.96114e+02 1.50374e+02 Constr. rmsd 2.93391e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5589999 vol min/aver 0.316! load imb.: force 8.9% pme mesh/force 1.143 Step Time 5590000 11180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52301e+03 2.42626e+04 1.80088e+04 1.51241e+02 3.42319e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62388e+04 -2.56408e+03 -2.58907e+05 6.25365e+02 -1.44238e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48578e+04 -8.93806e+04 1.23930e+05 2.93630e+02 -3.49577e+02 Constr. rmsd 2.98250e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 5590999 vol min/aver 0.326! load imb.: force 11.0% pme mesh/force 1.136 Step Time 5591000 11182.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41549e+03 2.40575e+04 1.79961e+04 1.55220e+02 3.51538e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60837e+04 -1.69571e+03 -2.59088e+05 5.91338e+02 -1.43969e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50939e+04 -8.88754e+04 1.23980e+05 2.94894e+02 2.69129e+02 Constr. rmsd 3.11899e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5591999 vol min/aver 0.307! load imb.: force 10.5% pme mesh/force 1.087 Step Time 5592000 11184.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64761e+03 2.42555e+04 1.80512e+04 1.71858e+02 3.46709e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59734e+04 -1.89780e+03 -2.59593e+05 6.76568e+02 -1.44247e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53036e+04 -8.89436e+04 1.24115e+05 2.96017e+02 -2.26568e+02 Constr. rmsd 3.06370e-06 DD step 5592999 vol min/aver 0.315 load imb.: force 10.8% pme mesh/force 1.117 Step Time 5593000 11186.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63675e+03 2.44516e+04 1.79988e+04 1.37281e+02 3.44409e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61414e+04 -1.88944e+03 -2.59505e+05 6.31863e+02 -1.43953e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53996e+04 -8.85534e+04 1.24213e+05 2.96531e+02 3.69994e+02 Constr. rmsd 2.87940e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 5593999 vol min/aver 0.305! load imb.: force 9.7% pme mesh/force 1.129 Step Time 5594000 11188.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50066e+03 2.43613e+04 1.80438e+04 1.89843e+02 3.41579e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61289e+04 -2.57422e+03 -2.59109e+05 6.39709e+02 -1.44403e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48810e+04 -8.95218e+04 1.24163e+05 2.93754e+02 -3.80215e+02 Constr. rmsd 2.84672e-06 DD step 5594999 vol min/aver 0.305 load imb.: force 10.0% pme mesh/force 1.050 Step Time 5595000 11190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57953e+03 2.43934e+04 1.78695e+04 1.77387e+02 3.44475e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60830e+04 -1.67331e+03 -2.59077e+05 6.24403e+02 -1.43579e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50750e+04 -8.85036e+04 1.24245e+05 2.94793e+02 4.10434e+01 Constr. rmsd 2.98614e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5595999 vol min/aver 0.303! load imb.: force 14.8% pme mesh/force 1.103 Step Time 5596000 11192.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41832e+03 2.40960e+04 1.80372e+04 1.81775e+02 3.38392e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57273e+04 -2.24195e+03 -2.58520e+05 6.08181e+02 -1.44309e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55822e+04 -8.87268e+04 1.24078e+05 2.97508e+02 2.74511e+02 Constr. rmsd 3.06555e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5596999 vol min/aver 0.304! load imb.: force 12.4% pme mesh/force 1.115 Step Time 5597000 11194.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39346e+03 2.43077e+04 1.79913e+04 2.03369e+02 3.47018e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60451e+04 -2.33564e+03 -2.59327e+05 6.11795e+02 -1.44640e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52065e+04 -8.94335e+04 1.24230e+05 2.95497e+02 8.91560e+01 Constr. rmsd 2.97173e-06 DD step 5597999 vol min/aver 0.299 load imb.: force 11.9% pme mesh/force 1.076 Step Time 5598000 11196.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44344e+03 2.41530e+04 1.81297e+04 2.12695e+02 3.56268e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61133e+04 -1.98683e+03 -2.59555e+05 5.99489e+02 -1.44328e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48791e+04 -8.94487e+04 1.24307e+05 2.93745e+02 9.16416e+01 Constr. rmsd 2.93035e-06 DD step 5598999 vol min/aver 0.298 load imb.: force 13.7% pme mesh/force 1.105 Step Time 5599000 11198.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61036e+03 2.43230e+04 1.80960e+04 1.95306e+02 3.47071e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57850e+04 -1.72432e+03 -2.59218e+05 6.01208e+02 -1.43861e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50021e+04 -8.88585e+04 1.24208e+05 2.94403e+02 -9.38074e+01 Constr. rmsd 2.97289e-06 DD step 5599999 vol min/aver 0.287 load imb.: force 12.5% pme mesh/force 1.092 Step Time 5600000 11200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51261e+03 2.48663e+04 1.78104e+04 1.65262e+02 3.53290e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59634e+04 -2.35766e+03 -2.58434e+05 5.90135e+02 -1.43351e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50013e+04 -8.83494e+04 1.24313e+05 2.94399e+02 -3.53092e+02 Constr. rmsd 2.87451e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5600999 vol min/aver 0.298! load imb.: force 9.1% pme mesh/force 1.119 Step Time 5601000 11202.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63894e+03 2.47045e+04 1.80383e+04 1.96203e+02 3.43160e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57632e+04 -2.40639e+03 -2.57666e+05 6.23861e+02 -1.42675e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51176e+04 -8.75579e+04 1.24241e+05 2.95021e+02 -8.30729e+01 Constr. rmsd 3.02018e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5601999 vol min/aver 0.293! load imb.: force 9.4% pme mesh/force 1.101 Step Time 5602000 11204.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52149e+03 2.44047e+04 1.81643e+04 1.82433e+02 3.47051e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56890e+04 -2.40833e+03 -2.57722e+05 6.31879e+02 -1.43066e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58346e+04 -8.72310e+04 1.24356e+05 2.98859e+02 2.16041e+02 Constr. rmsd 3.01813e-06 DD step 5602999 vol min/aver 0.318 load imb.: force 8.4% pme mesh/force 1.135 Step Time 5603000 11206.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54992e+03 2.48471e+04 1.82882e+04 1.84098e+02 3.56409e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58662e+04 -2.09851e+03 -2.58701e+05 6.07380e+02 -1.42892e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61530e+04 -8.67392e+04 1.24486e+05 3.00563e+02 -7.46229e+01 Constr. rmsd 3.05221e-06 DD step 5603999 vol min/aver 0.319 load imb.: force 10.8% pme mesh/force 1.118 Step Time 5604000 11208.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68934e+03 2.43580e+04 1.81151e+04 2.14558e+02 3.55986e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60869e+04 -2.74327e+03 -2.57810e+05 6.49241e+02 -1.42880e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54830e+04 -8.73972e+04 1.24327e+05 2.96977e+02 -3.63811e+01 Constr. rmsd 3.07576e-06 DD step 5604999 vol min/aver 0.313 load imb.: force 13.5% pme mesh/force 1.095 Step Time 5605000 11210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53228e+03 2.47420e+04 1.82789e+04 1.72117e+02 3.45332e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59196e+04 -2.94348e+03 -2.57178e+05 6.09851e+02 -1.42414e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54625e+04 -8.69511e+04 1.24387e+05 2.96867e+02 -4.60340e+02 Constr. rmsd 2.96841e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5605999 vol min/aver 0.295! load imb.: force 10.9% pme mesh/force 1.083 Step Time 5606000 11212.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64015e+03 2.43735e+04 1.80151e+04 2.23622e+02 3.41174e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62049e+04 -2.37007e+03 -2.58255e+05 6.35017e+02 -1.43121e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57294e+04 -8.73921e+04 1.24446e+05 2.98296e+02 -2.34332e+02 Constr. rmsd 3.07058e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5606999 vol min/aver 0.279! load imb.: force 11.7% pme mesh/force 1.136 Step Time 5607000 11214.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54875e+03 2.43960e+04 1.79736e+04 2.01947e+02 3.44439e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61781e+04 -2.54508e+03 -2.57587e+05 6.32743e+02 -1.42756e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56162e+04 -8.71401e+04 1.24526e+05 2.97690e+02 -1.70766e+02 Constr. rmsd 3.04635e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 5607999 vol min/aver 0.272! load imb.: force 10.4% pme mesh/force 1.149 Step Time 5608000 11216.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59522e+03 2.42756e+04 1.82645e+04 1.80225e+02 3.40496e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58405e+04 -2.97803e+03 -2.57802e+05 6.26168e+02 -1.43593e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51254e+04 -8.84675e+04 1.24736e+05 2.95063e+02 -5.05672e+02 Constr. rmsd 3.09720e-06 DD step 5608999 vol min/aver 0.268 load imb.: force 9.2% pme mesh/force 1.125 Step Time 5609000 11218.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45634e+03 2.42131e+04 1.80293e+04 1.53414e+02 3.40028e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59324e+04 -1.58391e+03 -2.59491e+05 6.06572e+02 -1.44284e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50514e+04 -8.92326e+04 1.24742e+05 2.94667e+02 3.47840e+02 Constr. rmsd 3.00710e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 5609999 vol min/aver 0.265! load imb.: force 11.2% pme mesh/force 1.074 Step Time 5610000 11220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33204e+03 2.45294e+04 1.80212e+04 1.91995e+02 3.47638e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61212e+04 -2.68111e+03 -2.58285e+05 6.44053e+02 -1.43650e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56800e+04 -8.79698e+04 1.24669e+05 2.98031e+02 1.42029e+02 Constr. rmsd 3.06807e-06 DD step 5610999 vol min/aver 0.261 load imb.: force 10.7% pme mesh/force 1.098 Step Time 5611000 11222.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48764e+03 2.43839e+04 1.79551e+04 2.02123e+02 3.34089e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61103e+04 -2.53673e+03 -2.58206e+05 6.19747e+02 -1.43643e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56333e+04 -8.80100e+04 1.24734e+05 2.97782e+02 -2.10685e+02 Constr. rmsd 3.02801e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5611999 vol min/aver 0.251! load imb.: force 12.5% pme mesh/force 1.219 Step Time 5612000 11224.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56949e+03 2.46266e+04 1.79547e+04 1.94469e+02 3.44384e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63622e+04 -2.29002e+03 -2.58968e+05 6.08325e+02 -1.43498e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48601e+04 -8.86378e+04 1.24897e+05 2.93643e+02 6.28896e+01 Constr. rmsd 3.06412e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5612999 vol min/aver 0.264! load imb.: force 11.9% pme mesh/force 1.091 Step Time 5613000 11226.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31479e+03 2.43744e+04 1.79917e+04 2.27383e+02 3.38779e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60320e+04 -2.68009e+03 -2.58123e+05 6.34622e+02 -1.43841e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54531e+04 -8.83878e+04 1.24882e+05 2.96817e+02 -8.62597e+01 Constr. rmsd 2.99836e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5613999 vol min/aver 0.264! load imb.: force 9.5% pme mesh/force 1.108 Step Time 5614000 11228.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26028e+03 2.43679e+04 1.80515e+04 1.86585e+02 3.53848e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60819e+04 -2.15087e+03 -2.59617e+05 6.18402e+02 -1.44663e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50438e+04 -8.96190e+04 1.24883e+05 2.94626e+02 2.09574e+02 Constr. rmsd 2.89099e-06 DD step 5614999 vol min/aver 0.258 load imb.: force 12.6% pme mesh/force 1.131 Step Time 5615000 11230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40665e+03 2.40136e+04 1.80483e+04 1.81051e+02 3.51294e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63282e+04 -2.32790e+03 -2.59405e+05 6.41935e+02 -1.44601e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51492e+04 -8.94514e+04 1.24714e+05 2.95190e+02 1.24257e+02 Constr. rmsd 3.04361e-06 DD step 5615999 vol min/aver 0.256 load imb.: force 11.0% pme mesh/force 1.067 Step Time 5616000 11232.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36797e+03 2.42583e+04 1.79374e+04 1.36549e+02 3.50466e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63634e+04 -2.44604e+03 -2.58896e+05 5.80419e+02 -1.44193e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54519e+04 -8.87415e+04 1.24765e+05 2.96810e+02 1.29932e+02 Constr. rmsd 3.00464e-06 DD step 5616999 vol min/aver 0.251 load imb.: force 9.6% pme mesh/force 1.081 Step Time 5617000 11234.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51769e+03 2.43700e+04 1.80431e+04 2.00860e+02 3.55346e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60636e+04 -1.91854e+03 -2.59508e+05 6.33119e+02 -1.44044e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49707e+04 -8.90736e+04 1.24800e+05 2.94235e+02 1.39032e+02 Constr. rmsd 2.91594e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5617999 vol min/aver 0.274! load imb.: force 9.7% pme mesh/force 1.169 Step Time 5618000 11236.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37178e+03 2.48115e+04 1.81003e+04 2.05343e+02 3.44534e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57305e+04 -2.43570e+03 -2.58168e+05 6.43059e+02 -1.43295e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50891e+04 -8.82063e+04 1.24882e+05 2.94869e+02 -6.14978e+01 Constr. rmsd 2.98491e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5618999 vol min/aver 0.268! load imb.: force 10.1% pme mesh/force 1.149 Step Time 5619000 11238.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44537e+03 2.46561e+04 1.80146e+04 2.19364e+02 3.52932e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59177e+04 -2.29292e+03 -2.58849e+05 5.94637e+02 -1.43765e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54069e+04 -8.83582e+04 1.24960e+05 2.96570e+02 -2.25802e+02 Constr. rmsd 3.00219e-06 DD step 5619999 vol min/aver 0.287 load imb.: force 8.4% pme mesh/force 1.206 Step Time 5620000 11240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45058e+03 2.44143e+04 1.78395e+04 2.04496e+02 3.47864e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61682e+04 -1.58236e+03 -2.59436e+05 5.92751e+02 -1.43870e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47127e+04 -8.91575e+04 1.25006e+05 2.92854e+02 2.13615e+02 Constr. rmsd 2.93011e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5620999 vol min/aver 0.260! load imb.: force 16.0% pme mesh/force 1.136 Step Time 5621000 11242.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37387e+03 2.44758e+04 1.80329e+04 1.59044e+02 3.40240e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58077e+04 -2.58417e+03 -2.58577e+05 6.22409e+02 -1.44287e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60274e+04 -8.82596e+04 1.24981e+05 2.99891e+02 3.76890e+01 Constr. rmsd 3.20901e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5621999 vol min/aver 0.258! load imb.: force 9.8% pme mesh/force 1.127 Step Time 5622000 11244.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58914e+03 2.48600e+04 1.80226e+04 1.64539e+02 3.47259e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60648e+04 -2.07738e+03 -2.58724e+05 6.26164e+02 -1.43002e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55237e+04 -8.74781e+04 1.25095e+05 2.97195e+02 -8.28281e+01 Constr. rmsd 3.08846e-06 DD step 5622999 vol min/aver 0.280 load imb.: force 11.4% pme mesh/force 1.147 Step Time 5623000 11246.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53506e+03 2.41782e+04 1.80332e+04 2.07383e+02 3.54444e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62422e+04 -2.46657e+03 -2.58499e+05 6.34651e+02 -1.43591e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59564e+04 -8.76343e+04 1.24989e+05 2.99511e+02 2.72168e+01 Constr. rmsd 3.00810e-06 DD step 5623999 vol min/aver 0.266 load imb.: force 9.0% pme mesh/force 1.139 Step Time 5624000 11248.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53304e+03 2.48975e+04 1.81118e+04 1.84642e+02 3.40236e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61382e+04 -2.36225e+03 -2.58325e+05 6.44769e+02 -1.42775e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54943e+04 -8.72811e+04 1.25366e+05 2.97037e+02 -2.93345e+02 Constr. rmsd 2.93874e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5624999 vol min/aver 0.282! load imb.: force 13.6% pme mesh/force 1.097 Step Time 5625000 11250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47053e+03 2.42968e+04 1.80645e+04 2.02040e+02 3.41326e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59730e+04 -2.37098e+03 -2.57714e+05 6.58427e+02 -1.43007e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56537e+04 -8.73529e+04 1.25365e+05 2.97890e+02 -2.74113e+01 Constr. rmsd 3.09381e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5625999 vol min/aver 0.273! load imb.: force 9.8% pme mesh/force 1.133 Step Time 5626000 11252.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45692e+03 2.42030e+04 1.81145e+04 1.92173e+02 3.41501e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60474e+04 -2.55305e+03 -2.58680e+05 6.45431e+02 -1.44159e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50013e+04 -8.91576e+04 1.25396e+05 2.94399e+02 -1.48050e+02 Constr. rmsd 3.07900e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5626999 vol min/aver 0.288! load imb.: force 16.1% pme mesh/force 1.116 Step Time 5627000 11254.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31271e+03 2.43346e+04 1.81292e+04 2.02554e+02 3.52567e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61016e+04 -2.48768e+03 -2.59430e+05 6.25460e+02 -1.44686e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57829e+04 -8.89030e+04 1.25561e+05 2.98582e+02 2.64540e+02 Constr. rmsd 3.09812e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5627999 vol min/aver 0.277! load imb.: force 12.8% pme mesh/force 1.130 Step Time 5628000 11256.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27996e+03 2.45126e+04 1.79846e+04 1.70852e+02 3.41277e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61499e+04 -1.35981e+03 -2.60195e+05 6.15293e+02 -1.44429e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56462e+04 -8.87824e+04 1.25470e+05 2.97850e+02 2.93450e+02 Constr. rmsd 2.95972e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5628999 vol min/aver 0.305! load imb.: force 9.3% pme mesh/force 1.131 Step Time 5629000 11258.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48377e+03 2.48442e+04 1.80706e+04 1.90958e+02 3.49359e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61232e+04 -2.52644e+03 -2.58548e+05 6.35695e+02 -1.43232e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51645e+04 -8.80680e+04 1.25461e+05 2.95272e+02 2.86332e+02 Constr. rmsd 2.89901e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5629999 vol min/aver 0.290! load imb.: force 10.9% pme mesh/force 1.115 Step Time 5630000 11260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54637e+03 2.46417e+04 1.81017e+04 1.94469e+02 3.42692e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60774e+04 -1.78209e+03 -2.59234e+05 6.68784e+02 -1.43358e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58406e+04 -8.75178e+04 1.25510e+05 2.98891e+02 2.71687e+02 Constr. rmsd 3.00909e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5630999 vol min/aver 0.291! load imb.: force 19.1% pme mesh/force 1.034 Step Time 5631000 11262.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64212e+03 2.50020e+04 1.81060e+04 2.02402e+02 3.39314e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60437e+04 -2.38600e+03 -2.58496e+05 6.66395e+02 -1.42827e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55544e+04 -8.72724e+04 1.25632e+05 2.97359e+02 4.38806e+01 Constr. rmsd 2.94697e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5631999 vol min/aver 0.287! load imb.: force 11.3% pme mesh/force 1.120 Step Time 5632000 11264.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55738e+03 2.45421e+04 1.80501e+04 1.90141e+02 3.40661e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61539e+04 -2.60923e+03 -2.58730e+05 6.01529e+02 -1.43838e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55814e+04 -8.82561e+04 1.25628e+05 2.97504e+02 1.18874e+02 Constr. rmsd 2.94679e-06 DD step 5632999 vol min/aver 0.297 load imb.: force 10.7% pme mesh/force 1.116 Step Time 5633000 11266.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39486e+03 2.41332e+04 1.79756e+04 1.86822e+02 3.53049e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60980e+04 -1.92442e+03 -2.60313e+05 6.47342e+02 -1.45272e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52168e+04 -9.00547e+04 1.25568e+05 2.95552e+02 -2.13925e+02 Constr. rmsd 3.12935e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5633999 vol min/aver 0.283! load imb.: force 10.3% pme mesh/force 1.063 Step Time 5634000 11268.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61261e+03 2.41523e+04 1.79165e+04 1.65961e+02 3.50783e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62662e+04 -1.53513e+03 -2.59408e+05 6.26862e+02 -1.43695e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50522e+04 -8.86429e+04 1.25731e+05 2.94671e+02 6.39549e+01 Constr. rmsd 3.02053e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5634999 vol min/aver 0.291! load imb.: force 14.4% pme mesh/force 1.114 Step Time 5635000 11270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53775e+03 2.48023e+04 1.79662e+04 1.47491e+02 3.50900e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60676e+04 -1.78870e+03 -2.58712e+05 5.95556e+02 -1.42875e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54742e+04 -8.74005e+04 1.25747e+05 2.96930e+02 2.45576e+02 Constr. rmsd 2.99151e-06 DD step 5635999 vol min/aver 0.298 load imb.: force 12.0% pme mesh/force 1.115 Step Time 5636000 11272.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57040e+03 2.44805e+04 1.78721e+04 1.79852e+02 3.41440e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59220e+04 -2.15994e+03 -2.58409e+05 6.17411e+02 -1.43513e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50856e+04 -8.84271e+04 1.25536e+05 2.94850e+02 -1.78526e+02 Constr. rmsd 3.02407e-06 DD step 5636999 vol min/aver 0.276 load imb.: force 19.0% pme mesh/force 1.052 Step Time 5637000 11274.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58444e+03 2.47187e+04 1.80657e+04 2.23270e+02 3.56342e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61298e+04 -2.37533e+03 -2.58335e+05 5.97019e+02 -1.42828e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52221e+04 -8.76058e+04 1.25682e+05 2.95580e+02 3.06385e+02 Constr. rmsd 3.01366e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5637999 vol min/aver 0.263! load imb.: force 22.4% pme mesh/force 1.054 Step Time 5638000 11276.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46496e+03 2.48010e+04 1.80437e+04 2.25968e+02 3.46259e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60982e+04 -1.90914e+03 -2.58318e+05 6.49403e+02 -1.42481e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56199e+04 -8.68613e+04 1.25656e+05 2.97710e+02 5.19409e+02 Constr. rmsd 3.13542e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5638999 vol min/aver 0.264! load imb.: force 10.9% pme mesh/force 1.056 Step Time 5639000 11278.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52365e+03 2.45786e+04 1.80495e+04 1.56970e+02 3.41151e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60608e+04 -2.93663e+03 -2.57806e+05 6.07378e+02 -1.43354e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56670e+04 -8.76875e+04 1.25704e+05 2.97962e+02 -9.13724e+01 Constr. rmsd 2.91061e-06 DD step 5639999 vol min/aver 0.293 load imb.: force 15.0% pme mesh/force 1.038 Step Time 5640000 11280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42992e+03 2.42402e+04 1.79853e+04 2.10453e+02 3.38974e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61690e+04 -1.85006e+03 -2.58868e+05 6.93892e+02 -1.43600e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59286e+04 -8.76711e+04 1.25762e+05 2.99362e+02 -7.40828e+01 Constr. rmsd 3.01135e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5640999 vol min/aver 0.306! load imb.: force 9.8% pme mesh/force 1.118 Step Time 5641000 11282.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60631e+03 2.45453e+04 1.80212e+04 1.96677e+02 3.42629e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61727e+04 -2.92754e+03 -2.57605e+05 6.67906e+02 -1.42896e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53855e+04 -8.75109e+04 1.25729e+05 2.96455e+02 -2.35029e+02 Constr. rmsd 2.97557e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5641999 vol min/aver 0.253! load imb.: force 9.5% pme mesh/force 1.137 Step Time 5642000 11284.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52216e+03 2.49123e+04 1.78835e+04 2.05947e+02 3.45017e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61358e+04 -1.25981e+03 -2.59537e+05 6.52747e+02 -1.43034e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56728e+04 -8.73610e+04 1.25897e+05 2.97993e+02 5.21053e+02 Constr. rmsd 2.99921e-06 DD step 5642999 vol min/aver 0.261 load imb.: force 11.4% pme mesh/force 1.050 Step Time 5643000 11286.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38061e+03 2.45722e+04 1.79858e+04 1.74421e+02 3.46701e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63093e+04 -2.22086e+03 -2.58764e+05 6.18292e+02 -1.43477e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58292e+04 -8.76476e+04 1.25908e+05 2.98830e+02 -1.85525e+02 Constr. rmsd 3.06998e-06 DD step 5643999 vol min/aver 0.250 load imb.: force 29.6% pme mesh/force 0.986 Step Time 5644000 11288.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49193e+03 2.44730e+04 1.77149e+04 2.32413e+02 3.44672e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61484e+04 -2.25539e+03 -2.59492e+05 6.35081e+02 -1.44605e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52924e+04 -8.93124e+04 1.25972e+05 2.95957e+02 3.72612e+02 Constr. rmsd 2.87716e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5644999 vol min/aver 0.264! load imb.: force 11.1% pme mesh/force 1.083 Step Time 5645000 11290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.78616e+03 2.45318e+04 1.78915e+04 1.81442e+02 3.40822e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62030e+04 -1.36732e+03 -2.59749e+05 6.24144e+02 -1.43490e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54287e+04 -8.80609e+04 1.26017e+05 2.96686e+02 -4.86428e+02 Constr. rmsd 2.91657e-06 DD step 5645999 vol min/aver 0.277 load imb.: force 9.8% pme mesh/force 1.081 Step Time 5646000 11292.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56771e+03 2.40708e+04 1.79922e+04 1.76243e+02 3.55046e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61442e+04 -2.11301e+03 -2.59110e+05 5.94653e+02 -1.44126e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55984e+04 -8.85280e+04 1.26074e+05 2.97595e+02 -6.51252e+01 Constr. rmsd 2.97244e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5646999 vol min/aver 0.281! load imb.: force 11.2% pme mesh/force 1.090 Step Time 5647000 11294.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70384e+03 2.43727e+04 1.82282e+04 1.88245e+02 3.45855e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61738e+04 -1.70635e+03 -2.59419e+05 6.65912e+02 -1.43334e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51263e+04 -8.82076e+04 1.26081e+05 2.95068e+02 -2.69458e+02 Constr. rmsd 2.91216e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5647999 vol min/aver 0.288! load imb.: force 12.3% pme mesh/force 1.092 Step Time 5648000 11296.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71474e+03 2.43625e+04 1.80761e+04 1.84677e+02 3.32448e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60744e+04 -1.70096e+03 -2.59172e+05 6.24265e+02 -1.43511e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59308e+04 -8.75807e+04 1.26030e+05 2.99374e+02 -4.57408e+02 Constr. rmsd 3.07590e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5648999 vol min/aver 0.280! load imb.: force 9.3% pme mesh/force 1.138 Step Time 5649000 11298.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47471e+03 2.44187e+04 1.81351e+04 1.96443e+02 3.52304e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62157e+04 -2.83650e+03 -2.58109e+05 5.89652e+02 -1.43392e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55101e+04 -8.78820e+04 1.26033e+05 2.97122e+02 2.80180e+02 Constr. rmsd 2.96132e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5649999 vol min/aver 0.279! load imb.: force 17.9% pme mesh/force 1.034 Step Time 5650000 11300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45219e+03 2.41441e+04 1.80317e+04 1.78633e+02 3.44253e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61438e+04 -2.49827e+03 -2.58105e+05 6.74424e+02 -1.43536e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53825e+04 -8.81535e+04 1.26111e+05 2.96439e+02 -8.80968e+01 Constr. rmsd 3.05206e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 5650999 vol min/aver 0.328! load imb.: force 10.6% pme mesh/force 1.108 Step Time 5651000 11302.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42085e+03 2.42430e+04 1.80029e+04 1.62031e+02 3.49184e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61432e+04 -1.70829e+03 -2.59400e+05 6.42568e+02 -1.44002e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51188e+04 -8.88832e+04 1.26108e+05 2.95027e+02 2.48556e+02 Constr. rmsd 2.94139e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5651999 vol min/aver 0.295! load imb.: force 13.7% pme mesh/force 1.115 Step Time 5652000 11304.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55208e+03 2.44769e+04 1.79719e+04 1.83004e+02 3.38800e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62529e+04 -1.76549e+03 -2.59142e+05 6.17740e+02 -1.43465e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55658e+04 -8.78996e+04 1.26097e+05 2.97420e+02 -1.57478e+01 Constr. rmsd 2.96982e-06 DD step 5652999 vol min/aver 0.335 load imb.: force 24.3% pme mesh/force 1.015 Step Time 5653000 11306.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64236e+03 2.44116e+04 1.80462e+04 1.92907e+02 3.48081e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61107e+04 -2.50199e+03 -2.57956e+05 5.99459e+02 -1.42974e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52555e+04 -8.77184e+04 1.26234e+05 2.95759e+02 -1.41026e+02 Constr. rmsd 2.99736e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5653999 vol min/aver 0.310! load imb.: force 10.6% pme mesh/force 1.087 Step Time 5654000 11308.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60794e+03 2.38812e+04 1.79990e+04 1.87625e+02 3.54030e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62457e+04 -2.10526e+03 -2.58795e+05 6.08093e+02 -1.43830e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46097e+04 -8.92202e+04 1.26339e+05 2.92302e+02 -1.47569e+02 Constr. rmsd 2.96807e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5654999 vol min/aver 0.332! load imb.: force 10.6% pme mesh/force 1.093 Step Time 5655000 11310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54280e+03 2.39405e+04 1.80032e+04 1.86600e+02 3.43026e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61261e+04 -1.35038e+03 -2.60153e+05 6.14295e+02 -1.44660e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51215e+04 -8.95385e+04 1.26463e+05 2.95042e+02 3.69755e+02 Constr. rmsd 2.92205e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5655999 vol min/aver 0.323! load imb.: force 8.7% pme mesh/force 1.154 Step Time 5656000 11312.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57755e+03 2.45156e+04 1.80698e+04 2.23454e+02 3.43851e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62022e+04 -2.81156e+03 -2.58720e+05 6.78759e+02 -1.43826e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54412e+04 -8.83845e+04 1.26541e+05 2.96753e+02 -3.17570e+02 Constr. rmsd 2.99406e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5656999 vol min/aver 0.279! load imb.: force 11.5% pme mesh/force 1.135 Step Time 5657000 11314.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43124e+03 2.42784e+04 1.78646e+04 1.76824e+02 3.36928e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58722e+04 -2.09945e+03 -2.59541e+05 6.36697e+02 -1.45011e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54366e+04 -8.95745e+04 1.26737e+05 2.96729e+02 -1.47795e+02 Constr. rmsd 2.92173e-06 DD step 5657999 vol min/aver 0.288 load imb.: force 9.6% pme mesh/force 1.138 Step Time 5658000 11316.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65650e+03 2.45557e+04 1.81222e+04 1.49180e+02 3.32511e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60360e+04 -2.70292e+03 -2.58532e+05 5.81277e+02 -1.43809e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54894e+04 -8.83198e+04 1.26795e+05 2.97011e+02 -4.51502e+02 Constr. rmsd 3.08379e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5658999 vol min/aver 0.327! load imb.: force 8.7% pme mesh/force 1.114 Step Time 5659000 11318.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39092e+03 2.46929e+04 1.81258e+04 1.65909e+02 3.40509e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59476e+04 -2.59337e+03 -2.58479e+05 6.13535e+02 -1.43730e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49590e+04 -8.87711e+04 1.26773e+05 2.94172e+02 -8.26227e+01 Constr. rmsd 2.92509e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5659999 vol min/aver 0.313! load imb.: force 11.6% pme mesh/force 1.084 Step Time 5660000 11320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65647e+03 2.42264e+04 1.78525e+04 1.66972e+02 3.43687e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59362e+04 -2.70587e+03 -2.58447e+05 6.29581e+02 -1.44248e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47623e+04 -8.94854e+04 1.26859e+05 2.93119e+02 -2.97767e+02 Constr. rmsd 2.99086e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5660999 vol min/aver 0.324! load imb.: force 12.3% pme mesh/force 1.131 Step Time 5661000 11322.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48283e+03 2.41198e+04 1.80013e+04 1.84685e+02 3.55665e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63953e+04 -2.08326e+03 -2.59471e+05 6.32107e+02 -1.44182e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50650e+04 -8.91166e+04 1.26814e+05 2.94739e+02 2.33434e+02 Constr. rmsd 3.01435e-06 DD step 5661999 vol min/aver 0.330 load imb.: force 10.4% pme mesh/force 1.114 Step Time 5662000 11324.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35224e+03 2.43026e+04 1.79592e+04 1.80887e+02 3.37946e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60199e+04 -2.36354e+03 -2.58487e+05 6.35872e+02 -1.44020e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51046e+04 -8.89157e+04 1.26683e+05 2.94951e+02 8.87638e+01 Constr. rmsd 2.96946e-06 DD step 5662999 vol min/aver 0.339 load imb.: force 10.4% pme mesh/force 1.141 Step Time 5663000 11326.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56906e+03 2.46428e+04 1.80593e+04 1.69411e+02 3.38022e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60890e+04 -2.31277e+03 -2.58863e+05 6.07294e+02 -1.43659e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54977e+04 -8.81610e+04 1.26762e+05 2.97056e+02 -9.75383e+01 Constr. rmsd 3.08537e-06 DD step 5663999 vol min/aver 0.328 load imb.: force 9.9% pme mesh/force 1.101 Step Time 5664000 11328.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66335e+03 2.44147e+04 1.80564e+04 1.82632e+02 3.55873e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62595e+04 -1.49605e+03 -2.59404e+05 6.31202e+02 -1.43134e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59452e+04 -8.71888e+04 1.26857e+05 2.99451e+02 5.23180e+02 Constr. rmsd 3.05585e-06 DD step 5664999 vol min/aver 0.293 load imb.: force 9.7% pme mesh/force 1.114 Step Time 5665000 11330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36076e+03 2.43035e+04 1.81497e+04 1.79123e+02 3.49986e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59457e+04 -3.45957e+03 -2.57525e+05 6.05401e+02 -1.43941e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.65835e+04 -8.73573e+04 1.26955e+05 3.02867e+02 3.90451e+01 Constr. rmsd 3.09322e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5665999 vol min/aver 0.292! load imb.: force 12.7% pme mesh/force 1.075 Step Time 5666000 11332.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60595e+03 2.45290e+04 1.79130e+04 2.01270e+02 3.43587e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59415e+04 -2.14980e+03 -2.59045e+05 6.19865e+02 -1.43948e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56421e+04 -8.83062e+04 1.27162e+05 2.97829e+02 5.23839e+01 Constr. rmsd 2.94821e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5666999 vol min/aver 0.297! load imb.: force 8.1% pme mesh/force 1.116 Step Time 5667000 11334.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35727e+03 2.43322e+04 1.82761e+04 1.52572e+02 3.51082e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58289e+04 -2.65105e+03 -2.58619e+05 5.73173e+02 -1.44239e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60869e+04 -8.81518e+04 1.27150e+05 3.00209e+02 3.05737e+02 Constr. rmsd 3.08567e-06 DD step 5667999 vol min/aver 0.307 load imb.: force 12.4% pme mesh/force 1.121 Step Time 5668000 11336.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62260e+03 2.41571e+04 1.79473e+04 1.44077e+02 3.48123e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57172e+04 -2.41395e+03 -2.58693e+05 5.76117e+02 -1.44461e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56238e+04 -8.88371e+04 1.27160e+05 2.97730e+02 -2.01478e+02 Constr. rmsd 2.99737e-06 DD step 5668999 vol min/aver 0.308 load imb.: force 9.0% pme mesh/force 1.132 Step Time 5669000 11338.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44626e+03 2.42729e+04 1.80591e+04 1.91190e+02 3.49042e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58042e+04 -2.26390e+03 -2.58905e+05 6.07866e+02 -1.44297e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54014e+04 -8.88958e+04 1.27142e+05 2.96540e+02 2.60077e+02 Constr. rmsd 3.10826e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5669999 vol min/aver 0.299! load imb.: force 9.2% pme mesh/force 1.112 Step Time 5670000 11340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44053e+03 2.44743e+04 1.80055e+04 2.08165e+02 3.57147e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60788e+04 -2.14794e+03 -2.58626e+05 6.13797e+02 -1.43381e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53641e+04 -8.80171e+04 1.27111e+05 2.96340e+02 6.07911e+01 Constr. rmsd 3.06528e-06 DD step 5670999 vol min/aver 0.294 load imb.: force 11.6% pme mesh/force 1.119 Step Time 5671000 11342.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42970e+03 2.45562e+04 1.78947e+04 1.70967e+02 3.45446e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60644e+04 -1.66225e+03 -2.59247e+05 5.97074e+02 -1.43742e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57262e+04 -8.80156e+04 1.27073e+05 2.98279e+02 5.40066e+02 Constr. rmsd 3.18941e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5671999 vol min/aver 0.301! load imb.: force 10.0% pme mesh/force 1.123 Step Time 5672000 11344.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44712e+03 2.43804e+04 1.81231e+04 1.88931e+02 3.36005e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58689e+04 -1.82448e+03 -2.58696e+05 6.19942e+02 -1.43532e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58562e+04 -8.76756e+04 1.27086e+05 2.98974e+02 2.26333e+02 Constr. rmsd 3.07626e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5672999 vol min/aver 0.303! load imb.: force 10.2% pme mesh/force 1.143 Step Time 5673000 11346.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59324e+03 2.47744e+04 1.79663e+04 2.07107e+02 3.44109e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59964e+04 -2.18553e+03 -2.58322e+05 5.88120e+02 -1.42941e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58976e+04 -8.70436e+04 1.26979e+05 2.99196e+02 1.31780e+02 Constr. rmsd 3.11286e-06 DD step 5673999 vol min/aver 0.305 load imb.: force 11.6% pme mesh/force 1.117 Step Time 5674000 11348.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61785e+03 2.46797e+04 1.80223e+04 1.92392e+02 3.38630e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59745e+04 -1.78100e+03 -2.59048e+05 6.15274e+02 -1.43340e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51950e+04 -8.81452e+04 1.27035e+05 2.95435e+02 -2.79318e+02 Constr. rmsd 3.01377e-06 DD step 5674999 vol min/aver 0.291 load imb.: force 10.5% pme mesh/force 1.114 Step Time 5675000 11350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42450e+03 2.41442e+04 1.80253e+04 2.08925e+02 3.46661e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59968e+04 -2.53866e+03 -2.58317e+05 5.90691e+02 -1.43998e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48391e+04 -8.91592e+04 1.27135e+05 2.93531e+02 4.75323e+01 Constr. rmsd 2.88211e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5675999 vol min/aver 0.294! load imb.: force 8.9% pme mesh/force 1.101 Step Time 5676000 11352.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62735e+03 2.46531e+04 1.79864e+04 1.57966e+02 3.58336e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59101e+04 -2.06955e+03 -2.58543e+05 6.15511e+02 -1.43079e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51380e+04 -8.79406e+04 1.27201e+05 2.95130e+02 1.70425e+02 Constr. rmsd 3.02423e-06 DD step 5676999 vol min/aver 0.311 load imb.: force 11.3% pme mesh/force 1.111 Step Time 5677000 11354.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39288e+03 2.42439e+04 1.79152e+04 1.81691e+02 3.39260e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58786e+04 -2.13572e+03 -2.58379e+05 6.08194e+02 -1.43901e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54226e+04 -8.84787e+04 1.27162e+05 2.96653e+02 3.13562e+01 Constr. rmsd 2.80490e-06 DD step 5677999 vol min/aver 0.324 load imb.: force 9.4% pme mesh/force 1.101 Step Time 5678000 11356.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63704e+03 2.39991e+04 1.78265e+04 1.96748e+02 3.28606e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59085e+04 -2.29391e+03 -2.58929e+05 6.02362e+02 -1.44766e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51565e+04 -8.96099e+04 1.27315e+05 2.95229e+02 -1.99004e+02 Constr. rmsd 2.98360e-06 DD step 5678999 vol min/aver 0.303 load imb.: force 9.1% pme mesh/force 1.136 Step Time 5679000 11358.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50553e+03 2.42881e+04 1.80043e+04 1.62868e+02 3.51218e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60246e+04 -1.86898e+03 -2.58882e+05 6.34043e+02 -1.43620e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58744e+04 -8.77453e+04 1.27226e+05 2.99072e+02 3.48255e+02 Constr. rmsd 3.07509e-06 DD step 5679999 vol min/aver 0.322 load imb.: force 10.3% pme mesh/force 1.152 Step Time 5680000 11360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52920e+03 2.44142e+04 1.80591e+04 1.69014e+02 3.43048e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57752e+04 -1.94441e+03 -2.58482e+05 5.84405e+02 -1.43465e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57630e+04 -8.77019e+04 1.27304e+05 2.98475e+02 -2.69955e+01 Constr. rmsd 3.11636e-06 DD step 5680999 vol min/aver 0.327 load imb.: force 11.0% pme mesh/force 1.125 Step Time 5681000 11362.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59006e+03 2.40251e+04 1.79897e+04 1.98322e+02 3.42804e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59540e+04 -2.31979e+03 -2.58436e+05 6.21670e+02 -1.43948e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54273e+04 -8.85211e+04 1.27424e+05 2.96679e+02 5.18745e+01 Constr. rmsd 3.16885e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5681999 vol min/aver 0.314! load imb.: force 15.0% pme mesh/force 1.118 Step Time 5682000 11364.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49823e+03 2.44942e+04 1.79609e+04 2.10470e+02 3.42955e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57442e+04 -2.16808e+03 -2.58488e+05 6.24189e+02 -1.43694e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53781e+04 -8.83161e+04 1.27425e+05 2.96416e+02 -3.33694e+01 Constr. rmsd 3.01232e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5682999 vol min/aver 0.308! load imb.: force 9.3% pme mesh/force 1.086 Step Time 5683000 11366.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53662e+03 2.40769e+04 1.80248e+04 1.75759e+02 3.50484e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60712e+04 -1.82086e+03 -2.58974e+05 6.00592e+02 -1.43804e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52322e+04 -8.85719e+04 1.27498e+05 2.95634e+02 8.04281e+00 Constr. rmsd 3.18894e-06 DD step 5683999 vol min/aver 0.319 load imb.: force 13.3% pme mesh/force 1.079 Step Time 5684000 11368.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58674e+03 2.46048e+04 1.78218e+04 1.89803e+02 3.42269e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56772e+04 -2.08670e+03 -2.59076e+05 6.23777e+02 -1.44236e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50041e+04 -8.92319e+04 1.27590e+05 2.94414e+02 1.13713e+02 Constr. rmsd 3.12212e-06 DD step 5684999 vol min/aver 0.332 load imb.: force 11.5% pme mesh/force 1.144 Step Time 5685000 11370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59361e+03 2.43394e+04 1.78197e+04 1.91560e+02 3.48934e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59789e+04 -2.22076e+03 -2.58976e+05 6.16088e+02 -1.44168e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50782e+04 -8.90900e+04 1.27654e+05 2.94810e+02 -6.09055e+01 Constr. rmsd 2.95970e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5685999 vol min/aver 0.269! load imb.: force 10.8% pme mesh/force 1.089 Step Time 5686000 11372.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48430e+03 2.38635e+04 1.78167e+04 2.11499e+02 3.41250e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61751e+04 -1.75299e+03 -2.59171e+05 6.20379e+02 -1.44340e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52819e+04 -8.90585e+04 1.27549e+05 2.95900e+02 -1.35563e+00 Constr. rmsd 3.02800e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5686999 vol min/aver 0.278! load imb.: force 9.5% pme mesh/force 1.164 Step Time 5687000 11374.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56478e+03 2.41611e+04 1.78981e+04 1.67789e+02 3.46107e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58457e+04 -2.30352e+03 -2.59001e+05 6.31048e+02 -1.44575e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52262e+04 -8.93490e+04 1.27608e+05 2.95602e+02 1.24422e+00 Constr. rmsd 3.01856e-06 DD step 5687999 vol min/aver 0.250 load imb.: force 12.3% pme mesh/force 1.111 Step Time 5688000 11376.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53806e+03 2.46024e+04 1.82147e+04 1.60405e+02 3.39633e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58573e+04 -2.74577e+03 -2.58332e+05 5.93146e+02 -1.43715e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47550e+04 -8.89605e+04 1.27620e+05 2.93080e+02 -8.55633e+02 Constr. rmsd 3.00626e-06 DD step 5688999 vol min/aver 0.268 load imb.: force 11.7% pme mesh/force 1.149 Step Time 5689000 11378.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50007e+03 2.39690e+04 1.79249e+04 2.06467e+02 3.49842e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59626e+04 -1.97466e+03 -2.59647e+05 6.26251e+02 -1.44933e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53846e+04 -8.95487e+04 1.27639e+05 2.96450e+02 -1.24688e+02 Constr. rmsd 3.02404e-06 DD step 5689999 vol min/aver 0.298 load imb.: force 11.6% pme mesh/force 1.120 Step Time 5690000 11380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48488e+03 2.45235e+04 1.80123e+04 1.92445e+02 3.32425e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58728e+04 -2.21714e+03 -2.58408e+05 6.05451e+02 -1.43609e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51090e+04 -8.85002e+04 1.27639e+05 2.94975e+02 -4.21212e+02 Constr. rmsd 2.92432e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5690999 vol min/aver 0.314! load imb.: force 9.7% pme mesh/force 1.077 Step Time 5691000 11382.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42971e+03 2.41647e+04 1.78049e+04 1.64892e+02 3.54119e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60427e+04 -2.38550e+03 -2.58612e+05 6.35389e+02 -1.44214e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48480e+04 -8.93664e+04 1.27796e+05 2.93578e+02 1.68633e+02 Constr. rmsd 3.07003e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5691999 vol min/aver 0.333! load imb.: force 11.9% pme mesh/force 1.117 Step Time 5692000 11384.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35716e+03 2.40267e+04 1.80306e+04 1.82063e+02 3.42344e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57807e+04 -2.26491e+03 -2.58964e+05 6.21278e+02 -1.44807e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49901e+04 -8.98169e+04 1.27913e+05 2.94338e+02 9.60037e+01 Constr. rmsd 3.12892e-06 DD step 5692999 vol min/aver 0.357 load imb.: force 11.4% pme mesh/force 1.163 Step Time 5693000 11386.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49970e+03 2.42912e+04 1.78916e+04 1.80668e+02 3.42396e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59333e+04 -2.27771e+03 -2.59210e+05 6.04209e+02 -1.44663e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51930e+04 -8.94699e+04 1.27855e+05 2.95425e+02 3.19115e+02 Constr. rmsd 3.08525e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5693999 vol min/aver 0.323! load imb.: force 12.5% pme mesh/force 1.114 Step Time 5694000 11388.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66016e+03 2.43771e+04 1.80050e+04 2.04891e+02 3.28417e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57260e+04 -1.91464e+03 -2.59208e+05 5.90822e+02 -1.44274e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52403e+04 -8.90340e+04 1.27983e+05 2.95678e+02 -4.98329e+02 Constr. rmsd 2.87827e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5694999 vol min/aver 0.320! load imb.: force 12.3% pme mesh/force 1.099 Step Time 5695000 11390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25582e+03 2.44746e+04 1.81931e+04 2.19351e+02 3.55804e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58474e+04 -2.04167e+03 -2.59143e+05 6.20294e+02 -1.44016e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53175e+04 -8.86985e+04 1.28120e+05 2.96091e+02 8.47405e+02 Constr. rmsd 3.00656e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5695999 vol min/aver 0.304! load imb.: force 12.0% pme mesh/force 1.168 Step Time 5696000 11392.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58704e+03 2.44512e+04 1.80646e+04 1.93132e+02 3.49491e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59038e+04 -2.87094e+03 -2.57622e+05 5.82108e+02 -1.43216e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63022e+04 -8.69142e+04 1.28031e+05 3.01362e+02 1.37620e+02 Constr. rmsd 3.12084e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5696999 vol min/aver 0.277! load imb.: force 11.1% pme mesh/force 1.112 Step Time 5697000 11394.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59718e+03 2.47586e+04 1.79737e+04 1.58276e+02 3.45969e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59166e+04 -2.80769e+03 -2.57420e+05 6.53185e+02 -1.42711e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59619e+04 -8.67487e+04 1.27957e+05 2.99540e+02 1.89008e+02 Constr. rmsd 3.06422e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5697999 vol min/aver 0.286! load imb.: force 9.8% pme mesh/force 1.123 Step Time 5698000 11396.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34454e+03 2.46466e+04 1.80894e+04 1.92703e+02 3.52124e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59527e+04 -1.89966e+03 -2.58135e+05 5.89756e+02 -1.42698e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55537e+04 -8.71440e+04 1.27997e+05 2.97355e+02 7.20156e+01 Constr. rmsd 2.99855e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5698999 vol min/aver 0.322! load imb.: force 10.3% pme mesh/force 1.081 Step Time 5699000 11398.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71878e+03 2.44462e+04 1.80305e+04 1.83241e+02 3.40197e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58025e+04 -1.66171e+03 -2.58934e+05 6.33169e+02 -1.43380e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58292e+04 -8.75506e+04 1.28143e+05 2.98830e+02 -8.65937e+01 Constr. rmsd 3.08069e-06 DD step 5699999 vol min/aver 0.308 load imb.: force 12.4% pme mesh/force 1.110 Step Time 5700000 11400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45703e+03 2.45490e+04 1.82626e+04 2.01784e+02 3.33873e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55356e+04 -2.69781e+03 -2.57680e+05 6.28470e+02 -1.43405e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46239e+04 -8.87809e+04 1.28083e+05 2.92378e+02 -1.84685e+02 Constr. rmsd 2.88358e-06 DD step 5700999 vol min/aver 0.324 load imb.: force 9.2% pme mesh/force 1.083 Step Time 5701000 11402.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38349e+03 2.44089e+04 1.78046e+04 1.79142e+02 3.45058e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58140e+04 -2.39083e+03 -2.58305e+05 5.78536e+02 -1.44077e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55687e+04 -8.85082e+04 1.28230e+05 2.97436e+02 2.22095e+02 Constr. rmsd 2.97082e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5701999 vol min/aver 0.325! load imb.: force 9.4% pme mesh/force 1.124 Step Time 5702000 11404.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58611e+03 2.47125e+04 1.79962e+04 1.56273e+02 3.31462e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56874e+04 -2.24716e+03 -2.58383e+05 6.00374e+02 -1.43577e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53430e+04 -8.82337e+04 1.28204e+05 2.96228e+02 -1.48310e+02 Constr. rmsd 3.20684e-06 DD step 5702999 vol min/aver 0.316 load imb.: force 10.1% pme mesh/force 1.113 Step Time 5703000 11406.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53731e+03 2.47231e+04 1.80155e+04 1.91469e+02 3.42210e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58365e+04 -1.65326e+03 -2.58191e+05 6.00554e+02 -1.42518e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55407e+04 -8.69773e+04 1.28137e+05 2.97286e+02 4.16611e+02 Constr. rmsd 3.03329e-06 DD step 5703999 vol min/aver 0.322 load imb.: force 11.1% pme mesh/force 1.106 Step Time 5704000 11408.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60706e+03 2.42959e+04 1.80251e+04 1.78069e+02 3.40534e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59501e+04 -2.03764e+03 -2.58585e+05 6.28620e+02 -1.43532e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51109e+04 -8.84215e+04 1.28082e+05 2.94985e+02 2.31658e+02 Constr. rmsd 3.01869e-06 DD step 5704999 vol min/aver 0.319 load imb.: force 9.4% pme mesh/force 1.160 Step Time 5705000 11410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40997e+03 2.42213e+04 1.79010e+04 1.82496e+02 3.43771e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60371e+04 -1.53731e+03 -2.60224e+05 6.36317e+02 -1.44936e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42917e+04 -9.06440e+04 1.28168e+05 2.90600e+02 8.01790e+01 Constr. rmsd 2.90111e-06 DD step 5705999 vol min/aver 0.329 load imb.: force 8.7% pme mesh/force 1.196 Step Time 5706000 11412.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41213e+03 2.38251e+04 1.78539e+04 2.16418e+02 3.36835e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56672e+04 -1.55743e+03 -2.59579e+05 6.04991e+02 -1.45189e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.37229e+04 -9.14657e+04 1.28170e+05 2.87556e+02 -6.36725e+01 Constr. rmsd 3.06481e-06 DD step 5706999 vol min/aver 0.314 load imb.: force 9.0% pme mesh/force 1.180 Step Time 5707000 11414.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49082e+03 2.41864e+04 1.78820e+04 1.90165e+02 3.34285e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55972e+04 -1.65508e+03 -2.59304e+05 5.81536e+02 -1.44688e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49374e+04 -8.97511e+04 1.28130e+05 2.94056e+02 7.85037e+01 Constr. rmsd 2.95949e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5707999 vol min/aver 0.304! load imb.: force 8.4% pme mesh/force 1.176 Step Time 5708000 11416.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53380e+03 2.41218e+04 1.80205e+04 1.93152e+02 3.48967e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57790e+04 -2.35168e+03 -2.58271e+05 6.33821e+02 -1.43851e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46103e+04 -8.92403e+04 1.28089e+05 2.92306e+02 -2.99398e+02 Constr. rmsd 3.04046e-06 DD step 5708999 vol min/aver 0.311 load imb.: force 9.6% pme mesh/force 1.150 Step Time 5709000 11418.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47953e+03 2.43093e+04 1.81096e+04 1.75894e+02 3.39903e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58596e+04 -1.15261e+03 -2.59291e+05 6.38991e+02 -1.43471e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54903e+04 -8.79809e+04 1.28064e+05 2.97016e+02 6.10266e+01 Constr. rmsd 3.04238e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5709999 vol min/aver 0.310! load imb.: force 8.4% pme mesh/force 1.194 Step Time 5710000 11420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48260e+03 2.42900e+04 1.79608e+04 1.66278e+02 3.44874e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60128e+04 -2.09659e+03 -2.58213e+05 6.29797e+02 -1.43318e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52695e+04 -8.80486e+04 1.28023e+05 2.95834e+02 -4.76736e+02 Constr. rmsd 2.97784e-06 DD step 5710999 vol min/aver 0.319 load imb.: force 8.2% pme mesh/force 1.142 Step Time 5711000 11422.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42964e+03 2.45106e+04 1.79860e+04 1.75914e+02 3.37871e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58427e+04 -2.08489e+03 -2.58198e+05 6.22492e+02 -1.43337e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55399e+04 -8.77971e+04 1.28143e+05 2.97282e+02 2.26754e+02 Constr. rmsd 2.95045e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5711999 vol min/aver 0.301! load imb.: force 11.1% pme mesh/force 1.136 Step Time 5712000 11424.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.74032e+03 2.46095e+04 1.81158e+04 1.62007e+02 3.38438e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59025e+04 -2.53992e+03 -2.57855e+05 6.10786e+02 -1.42870e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56990e+04 -8.71707e+04 1.28299e+05 2.98133e+02 -4.58009e+02 Constr. rmsd 2.92630e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5712999 vol min/aver 0.285! load imb.: force 8.9% pme mesh/force 1.159 Step Time 5713000 11426.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55394e+03 2.40876e+04 1.79617e+04 1.81015e+02 3.43187e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57601e+04 -1.96299e+03 -2.58330e+05 5.97899e+02 -1.43719e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61426e+04 -8.75766e+04 1.28449e+05 3.00508e+02 -1.32518e+02 Constr. rmsd 3.23201e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5713999 vol min/aver 0.302! load imb.: force 15.1% pme mesh/force 1.162 Step Time 5714000 11428.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45628e+03 2.43035e+04 1.79529e+04 1.85028e+02 3.45439e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60574e+04 -2.03941e+03 -2.58837e+05 6.45310e+02 -1.43822e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54930e+04 -8.83288e+04 1.28529e+05 2.97031e+02 2.89918e+02 Constr. rmsd 2.84862e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5714999 vol min/aver 0.274! load imb.: force 10.7% pme mesh/force 1.178 Step Time 5715000 11430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48615e+03 2.42994e+04 1.80074e+04 1.85295e+02 3.51005e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62889e+04 -2.49506e+03 -2.58429e+05 6.28874e+02 -1.43518e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51628e+04 -8.83550e+04 1.28487e+05 2.95263e+02 -1.90655e+02 Constr. rmsd 3.06546e-06 DD step 5715999 vol min/aver 0.313 load imb.: force 10.1% pme mesh/force 1.155 Step Time 5716000 11432.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56902e+03 2.43024e+04 1.77592e+04 2.19512e+02 3.30777e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59345e+04 -2.20393e+03 -2.58661e+05 6.24636e+02 -1.44147e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53630e+04 -8.87845e+04 1.28610e+05 2.96335e+02 -2.60418e+02 Constr. rmsd 3.04155e-06 DD step 5716999 vol min/aver 0.308 load imb.: force 9.2% pme mesh/force 1.192 Step Time 5717000 11434.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36531e+03 2.42668e+04 1.77977e+04 1.99997e+02 3.47383e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58038e+04 -1.96693e+03 -2.58699e+05 6.16532e+02 -1.44142e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52162e+04 -8.89255e+04 1.28768e+05 2.95549e+02 1.18605e+02 Constr. rmsd 3.18261e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5717999 vol min/aver 0.298! load imb.: force 11.4% pme mesh/force 1.127 Step Time 5718000 11436.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65298e+03 2.42874e+04 1.77316e+04 1.69797e+02 3.40504e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60091e+04 -2.35157e+03 -2.58404e+05 6.04544e+02 -1.43896e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55042e+04 -8.83914e+04 1.28801e+05 2.97090e+02 -1.51347e+02 Constr. rmsd 2.98379e-06 DD step 5718999 vol min/aver 0.281 load imb.: force 8.3% pme mesh/force 1.193 Step Time 5719000 11438.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46273e+03 2.42853e+04 1.78096e+04 1.68480e+02 3.38004e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59576e+04 -2.48724e+03 -2.58323e+05 5.78684e+02 -1.44168e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57603e+04 -8.84073e+04 1.28783e+05 2.98461e+02 -2.06089e+02 Constr. rmsd 3.01199e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5719999 vol min/aver 0.288! load imb.: force 10.9% pme mesh/force 1.162 Step Time 5720000 11440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47642e+03 2.46268e+04 1.80164e+04 1.93767e+02 3.49930e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59206e+04 -2.35986e+03 -2.58481e+05 5.81656e+02 -1.43526e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51269e+04 -8.83988e+04 1.28975e+05 2.95071e+02 5.61591e+01 Constr. rmsd 2.91712e-06 DD step 5720999 vol min/aver 0.298 load imb.: force 8.4% pme mesh/force 1.169 Step Time 5721000 11442.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60655e+03 2.42273e+04 1.78949e+04 1.75338e+02 3.54984e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57601e+04 -1.71847e+03 -2.59019e+05 6.13021e+02 -1.43911e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53496e+04 -8.85609e+04 1.28987e+05 2.96263e+02 7.79682e+01 Constr. rmsd 3.05051e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5721999 vol min/aver 0.298! load imb.: force 9.1% pme mesh/force 1.176 Step Time 5722000 11444.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49813e+03 2.40051e+04 1.78504e+04 1.91735e+02 3.41341e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59450e+04 -2.45418e+03 -2.58870e+05 6.11614e+02 -1.44809e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56944e+04 -8.91149e+04 1.28999e+05 2.98108e+02 -3.43153e+02 Constr. rmsd 2.96274e-06 DD step 5722999 vol min/aver 0.299 load imb.: force 10.5% pme mesh/force 1.107 Step Time 5723000 11446.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45479e+03 2.45383e+04 1.78114e+04 1.97366e+02 3.50063e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59385e+04 -2.77028e+03 -2.59157e+05 6.47918e+02 -1.44839e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55960e+04 -8.92428e+04 1.29171e+05 2.97581e+02 3.15076e+02 Constr. rmsd 2.97387e-06 DD step 5723999 vol min/aver 0.310 load imb.: force 9.9% pme mesh/force 1.166 Step Time 5724000 11448.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44205e+03 2.41470e+04 1.78278e+04 1.61498e+02 3.42866e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58780e+04 -1.90077e+03 -2.59747e+05 5.84114e+02 -1.45179e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55328e+04 -8.96462e+04 1.29067e+05 2.97243e+02 2.03988e+02 Constr. rmsd 2.98385e-06 DD step 5724999 vol min/aver 0.307 load imb.: force 12.7% pme mesh/force 1.124 Step Time 5725000 11450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57740e+03 2.42895e+04 1.78693e+04 1.95118e+02 3.37958e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58134e+04 -2.21622e+03 -2.59062e+05 6.53535e+02 -1.44501e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57255e+04 -8.87752e+04 1.29136e+05 2.98275e+02 1.66087e+02 Constr. rmsd 3.07071e-06 DD step 5725999 vol min/aver 0.307 load imb.: force 10.0% pme mesh/force 1.137 Step Time 5726000 11452.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56777e+03 2.43080e+04 1.78110e+04 1.96191e+02 3.28199e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57864e+04 -2.58691e+03 -2.58962e+05 6.09309e+02 -1.44988e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50181e+04 -8.99697e+04 1.29123e+05 2.94489e+02 -7.52119e+01 Constr. rmsd 2.97996e-06 DD step 5726999 vol min/aver 0.315 load imb.: force 13.0% pme mesh/force 1.064 Step Time 5727000 11454.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72623e+03 2.40822e+04 1.78290e+04 1.33148e+02 3.45681e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60607e+04 -1.99891e+03 -2.59576e+05 6.20699e+02 -1.44666e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55094e+04 -8.91563e+04 1.29130e+05 2.97118e+02 1.12826e+02 Constr. rmsd 3.07978e-06 DD step 5727999 vol min/aver 0.329 load imb.: force 9.0% pme mesh/force 1.136 Step Time 5728000 11456.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52992e+03 2.41885e+04 1.78399e+04 1.91919e+02 3.36596e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61380e+04 -2.37866e+03 -2.59294e+05 6.00849e+02 -1.44818e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48998e+04 -8.99182e+04 1.29132e+05 2.93855e+02 -2.64059e+02 Constr. rmsd 3.04897e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5728999 vol min/aver 0.311! load imb.: force 11.9% pme mesh/force 1.169 Step Time 5729000 11458.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55122e+03 2.44334e+04 1.81201e+04 1.68238e+02 3.49500e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55414e+04 -2.61017e+03 -2.58403e+05 6.18514e+02 -1.44085e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60730e+04 -8.80122e+04 1.29331e+05 3.00135e+02 2.76212e+02 Constr. rmsd 2.99840e-06 DD step 5729999 vol min/aver 0.283 load imb.: force 11.4% pme mesh/force 1.147 Step Time 5730000 11460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58956e+03 2.39283e+04 1.80425e+04 1.94291e+02 3.50955e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60406e+04 -1.93130e+03 -2.59374e+05 6.01823e+02 -1.44399e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55712e+04 -8.88274e+04 1.29333e+05 2.97449e+02 2.64668e+02 Constr. rmsd 3.05964e-06 DD step 5730999 vol min/aver 0.293 load imb.: force 8.2% pme mesh/force 1.148 Step Time 5731000 11462.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37018e+03 2.41487e+04 1.80199e+04 1.82683e+02 3.36453e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58282e+04 -2.52239e+03 -2.58837e+05 6.18299e+02 -1.44827e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46692e+04 -9.01574e+04 1.29144e+05 2.92621e+02 -8.02641e+01 Constr. rmsd 2.87053e-06 DD step 5731999 vol min/aver 0.296 load imb.: force 11.5% pme mesh/force 1.158 Step Time 5732000 11464.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41232e+03 2.39570e+04 1.78935e+04 1.46143e+02 3.24638e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56992e+04 -2.37283e+03 -2.58699e+05 5.90236e+02 -1.45127e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43125e+04 -9.08150e+04 1.29104e+05 2.90712e+02 -5.24220e+02 Constr. rmsd 3.07395e-06 DD step 5732999 vol min/aver 0.299 load imb.: force 10.5% pme mesh/force 1.110 Step Time 5733000 11466.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59812e+03 2.40633e+04 1.78338e+04 1.79700e+02 3.38188e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57780e+04 -2.41125e+03 -2.58848e+05 6.13319e+02 -1.44811e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52163e+04 -8.95946e+04 1.29364e+05 2.95549e+02 1.04756e+01 Constr. rmsd 3.03491e-06 DD step 5733999 vol min/aver 0.314 load imb.: force 10.9% pme mesh/force 1.108 Step Time 5734000 11468.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46851e+03 2.41853e+04 1.78787e+04 1.64497e+02 3.38129e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57071e+04 -2.52767e+03 -2.58685e+05 5.94083e+02 -1.44834e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48046e+04 -9.00290e+04 1.29439e+05 2.93346e+02 2.03819e+02 Constr. rmsd 2.99830e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5734999 vol min/aver 0.331! load imb.: force 8.3% pme mesh/force 1.106 Step Time 5735000 11470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47494e+03 2.46994e+04 1.79376e+04 1.82217e+02 3.40923e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58082e+04 -2.37681e+03 -2.58955e+05 5.74993e+02 -1.44246e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48026e+04 -8.94432e+04 1.29518e+05 2.93335e+02 5.84713e+02 Constr. rmsd 2.87826e-06 DD step 5735999 vol min/aver 0.311 load imb.: force 13.5% pme mesh/force 1.034 Step Time 5736000 11472.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32130e+03 2.44949e+04 1.78155e+04 1.86638e+02 3.47389e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59606e+04 -2.30144e+03 -2.58603e+05 5.95581e+02 -1.44056e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45414e+04 -8.95143e+04 1.29502e+05 2.91937e+02 1.65654e+02 Constr. rmsd 2.93083e-06 DD step 5736999 vol min/aver 0.319 load imb.: force 12.5% pme mesh/force 1.095 Step Time 5737000 11474.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59534e+03 2.47536e+04 1.81892e+04 1.98177e+02 3.38204e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58606e+04 -1.82254e+03 -2.59119e+05 6.55698e+02 -1.43307e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56811e+04 -8.76262e+04 1.29522e+05 2.98037e+02 2.86217e+02 Constr. rmsd 2.92896e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5737999 vol min/aver 0.334! load imb.: force 13.9% pme mesh/force 1.074 Step Time 5738000 11476.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47449e+03 2.44564e+04 1.82756e+04 1.92907e+02 3.44476e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58088e+04 -2.65653e+03 -2.58114e+05 5.92892e+02 -1.43524e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49686e+04 -8.85557e+04 1.29578e+05 2.94223e+02 -2.91702e+02 Constr. rmsd 3.03721e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5738999 vol min/aver 0.341! load imb.: force 9.4% pme mesh/force 1.091 Step Time 5739000 11478.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50410e+03 2.42343e+04 1.80384e+04 2.03114e+02 3.44823e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60753e+04 -2.39833e+03 -2.58766e+05 6.05683e+02 -1.44055e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50239e+04 -8.90314e+04 1.29650e+05 2.94520e+02 2.62813e+02 Constr. rmsd 2.95964e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5739999 vol min/aver 0.332! load imb.: force 10.3% pme mesh/force 1.112 Step Time 5740000 11480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53443e+03 2.41465e+04 1.79548e+04 1.93717e+02 3.46612e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58658e+04 -3.07201e+03 -2.57991e+05 5.95970e+02 -1.44305e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47922e+04 -8.95130e+04 1.29800e+05 2.93279e+02 -4.64161e+02 Constr. rmsd 2.96325e-06 DD step 5740999 vol min/aver 0.323 load imb.: force 10.8% pme mesh/force 1.093 Step Time 5741000 11482.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57000e+03 2.46822e+04 1.81165e+04 1.53520e+02 3.43597e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57983e+04 -2.06966e+03 -2.58660e+05 6.16196e+02 -1.43357e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56866e+04 -8.76704e+04 1.29826e+05 2.98067e+02 -1.00055e+02 Constr. rmsd 3.04837e-06 DD step 5741999 vol min/aver 0.320 load imb.: force 13.1% pme mesh/force 1.073 Step Time 5742000 11484.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59924e+03 2.46764e+04 1.80432e+04 1.70040e+02 3.50453e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59999e+04 -2.18502e+03 -2.58072e+05 5.54067e+02 -1.42709e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51919e+04 -8.75176e+04 1.29776e+05 2.95419e+02 -1.26205e+02 Constr. rmsd 3.07344e-06 DD step 5742999 vol min/aver 0.328 load imb.: force 12.0% pme mesh/force 1.049 Step Time 5743000 11486.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59561e+03 2.43766e+04 1.81028e+04 1.82148e+02 3.33688e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56933e+04 -2.18599e+03 -2.58488e+05 6.24367e+02 -1.43762e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54581e+04 -8.83038e+04 1.29716e+05 2.96844e+02 2.74341e+02 Constr. rmsd 2.93466e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5743999 vol min/aver 0.322! load imb.: force 12.0% pme mesh/force 1.098 Step Time 5744000 11488.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53812e+03 2.47715e+04 1.81186e+04 1.91689e+02 3.42852e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59463e+04 -3.10016e+03 -2.57058e+05 6.01360e+02 -1.42562e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57524e+04 -8.68101e+04 1.29737e+05 2.98419e+02 -3.17830e+02 Constr. rmsd 3.06688e-06 DD step 5744999 vol min/aver 0.316 load imb.: force 9.0% pme mesh/force 1.109 Step Time 5745000 11490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39610e+03 2.41306e+04 1.80289e+04 1.73368e+02 3.44973e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55693e+04 -2.68051e+03 -2.57745e+05 6.16630e+02 -1.44061e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52708e+04 -8.87903e+04 1.29703e+05 2.95841e+02 -2.19794e+02 Constr. rmsd 2.92031e-06 DD step 5745999 vol min/aver 0.282 load imb.: force 12.6% pme mesh/force 1.081 Step Time 5746000 11492.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33100e+03 2.41897e+04 1.80445e+04 1.82620e+02 3.53674e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57792e+04 -2.44162e+03 -2.58246e+05 6.16909e+02 -1.44007e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49009e+04 -8.91065e+04 1.29654e+05 2.93861e+02 4.38795e+02 Constr. rmsd 3.00708e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5746999 vol min/aver 0.276! load imb.: force 7.7% pme mesh/force 1.121 Step Time 5747000 11494.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67587e+03 2.39668e+04 1.79951e+04 1.62848e+02 3.45624e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58048e+04 -2.47670e+03 -2.58606e+05 6.32320e+02 -1.44389e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54996e+04 -8.88892e+04 1.29773e+05 2.97066e+02 -5.81074e+01 Constr. rmsd 3.03568e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5747999 vol min/aver 0.292! load imb.: force 9.2% pme mesh/force 1.072 Step Time 5748000 11496.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45086e+03 2.42907e+04 1.80789e+04 1.93056e+02 3.51148e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57279e+04 -1.93528e+03 -2.58797e+05 6.00041e+02 -1.43880e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50215e+04 -8.88582e+04 1.29794e+05 2.94507e+02 1.91892e+02 Constr. rmsd 3.02746e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5748999 vol min/aver 0.295! load imb.: force 12.0% pme mesh/force 1.068 Step Time 5749000 11498.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53853e+03 2.43799e+04 1.78694e+04 1.56679e+02 3.39488e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58722e+04 -2.12027e+03 -2.59069e+05 6.11798e+02 -1.44366e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53062e+04 -8.90596e+04 1.29948e+05 2.96030e+02 1.56869e+00 Constr. rmsd 2.95415e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5749999 vol min/aver 0.278! load imb.: force 9.6% pme mesh/force 1.113 Step Time 5750000 11500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47792e+03 2.41808e+04 1.79610e+04 1.93509e+02 3.44348e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57613e+04 -2.16201e+03 -2.58700e+05 6.70947e+02 -1.44173e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57362e+04 -8.84366e+04 1.30116e+05 2.98332e+02 7.52962e+02 Constr. rmsd 3.09667e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5750999 vol min/aver 0.287! load imb.: force 10.9% pme mesh/force 1.075 Step Time 5751000 11502.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48838e+03 2.45803e+04 1.81324e+04 2.03878e+02 3.39465e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56748e+04 -2.06627e+03 -2.58906e+05 6.72668e+02 -1.43825e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57955e+04 -8.80295e+04 1.30139e+05 2.98649e+02 -1.64192e+02 Constr. rmsd 3.08950e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5751999 vol min/aver 0.304! load imb.: force 11.9% pme mesh/force 1.059 Step Time 5752000 11504.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40321e+03 2.41633e+04 1.82293e+04 1.88484e+02 3.61031e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58559e+04 -1.76066e+03 -2.59364e+05 6.18670e+02 -1.44056e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56289e+04 -8.84269e+04 1.30184e+05 2.97758e+02 6.31423e+02 Constr. rmsd 2.97119e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5752999 vol min/aver 0.334! load imb.: force 20.3% pme mesh/force 1.009 Step Time 5753000 11506.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38538e+03 2.41753e+04 1.79393e+04 2.05720e+02 3.51050e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57100e+04 -2.30117e+03 -2.58103e+05 5.71798e+02 -1.43906e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57153e+04 -8.81911e+04 1.30350e+05 2.98220e+02 5.90865e+02 Constr. rmsd 3.06755e-06 DD step 5753999 vol min/aver 0.323 load imb.: force 19.7% pme mesh/force 1.017 Step Time 5754000 11508.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55828e+03 2.44913e+04 1.82340e+04 1.67815e+02 3.48512e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58698e+04 -2.54788e+03 -2.58140e+05 6.19325e+02 -1.43262e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58164e+04 -8.74457e+04 1.30178e+05 2.98762e+02 2.77622e+02 Constr. rmsd 2.94826e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 5754999 vol min/aver 0.328! load imb.: force 14.8% pme mesh/force 1.085 Step Time 5755000 11510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38638e+03 2.41250e+04 1.80853e+04 1.87302e+02 3.45688e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57118e+04 -2.43586e+03 -2.58522e+05 6.33300e+02 -1.44371e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62580e+04 -8.81134e+04 1.30075e+05 3.01125e+02 -5.23600e+01 Constr. rmsd 2.98906e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5755999 vol min/aver 0.326! load imb.: force 13.2% pme mesh/force 1.116 Step Time 5756000 11512.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42962e+03 2.43215e+04 1.80850e+04 1.85836e+02 3.45446e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59384e+04 -2.46333e+03 -2.58595e+05 6.96071e+02 -1.43947e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61399e+04 -8.78071e+04 1.30178e+05 3.00493e+02 6.23046e+01 Constr. rmsd 3.10689e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5756999 vol min/aver 0.327! load imb.: force 11.6% pme mesh/force 1.078 Step Time 5757000 11514.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46218e+03 2.41964e+04 1.79273e+04 1.84864e+02 3.39721e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57150e+04 -2.33837e+03 -2.59105e+05 6.15578e+02 -1.44945e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53844e+04 -8.95607e+04 1.30119e+05 2.96449e+02 -1.58739e+02 Constr. rmsd 3.11956e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5757999 vol min/aver 0.332! load imb.: force 24.0% pme mesh/force 1.014 Step Time 5758000 11516.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55651e+03 2.44528e+04 1.81478e+04 1.90464e+02 3.41270e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60527e+04 -2.18669e+03 -2.58467e+05 5.71722e+02 -1.43269e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47861e+04 -8.84832e+04 1.30092e+05 2.93247e+02 -1.75392e+01 Constr. rmsd 2.92047e-06 DD step 5758999 vol min/aver 0.347 load imb.: force 24.5% pme mesh/force 1.012 Step Time 5759000 11518.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66180e+03 2.46046e+04 1.79996e+04 1.74440e+02 3.46585e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60535e+04 -2.35788e+03 -2.57762e+05 6.15647e+02 -1.42544e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56517e+04 -8.68927e+04 1.30117e+05 2.97880e+02 -1.42596e+02 Constr. rmsd 3.10279e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5759999 vol min/aver 0.356! load imb.: force 11.8% pme mesh/force 1.107 Step Time 5760000 11520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46796e+03 2.41241e+04 1.79008e+04 1.73038e+02 3.33231e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56813e+04 -3.02951e+03 -2.56910e+05 6.17708e+02 -1.43642e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51588e+04 -8.84834e+04 1.30009e+05 2.95242e+02 -5.07761e+02 Constr. rmsd 2.98841e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5760999 vol min/aver 0.306! load imb.: force 10.1% pme mesh/force 1.110 Step Time 5761000 11522.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62307e+03 2.48453e+04 1.80118e+04 2.12789e+02 3.48938e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57985e+04 -2.80796e+03 -2.57291e+05 6.47198e+02 -1.42471e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51072e+04 -8.73637e+04 1.30163e+05 2.94965e+02 -2.40133e+02 Constr. rmsd 3.06575e-06 DD step 5761999 vol min/aver 0.264 load imb.: force 25.3% pme mesh/force 1.025 Step Time 5762000 11524.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63777e+03 2.44516e+04 1.80723e+04 1.58435e+02 3.43023e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57773e+04 -2.01749e+03 -2.58142e+05 5.83346e+02 -1.43048e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61207e+04 -8.69273e+04 1.30296e+05 3.00390e+02 -2.77267e+02 Constr. rmsd 2.95912e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5762999 vol min/aver 0.271! load imb.: force 9.1% pme mesh/force 1.244 Step Time 5763000 11526.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52799e+03 2.45561e+04 1.78849e+04 1.85102e+02 3.42444e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57577e+04 -2.11371e+03 -2.58707e+05 6.43207e+02 -1.43841e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63686e+04 -8.74721e+04 1.30326e+05 3.01717e+02 -3.15452e+01 Constr. rmsd 3.01182e-06 DD step 5763999 vol min/aver 0.265 load imb.: force 16.0% pme mesh/force 1.137 Step Time 5764000 11528.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38823e+03 2.47417e+04 1.79796e+04 2.16252e+02 3.51263e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59453e+04 -2.65157e+03 -2.57850e+05 6.41793e+02 -1.43076e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54855e+04 -8.75906e+04 1.30366e+05 2.96990e+02 4.46710e+02 Constr. rmsd 2.99218e-06 DD step 5764999 vol min/aver 0.251 load imb.: force 17.3% pme mesh/force 1.062 Step Time 5765000 11530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61944e+03 2.46566e+04 1.80914e+04 2.19815e+02 3.48789e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56827e+04 -2.54334e+03 -2.57711e+05 6.09755e+02 -1.42887e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55766e+04 -8.73100e+04 1.30407e+05 2.97478e+02 3.01880e+02 Constr. rmsd 3.08199e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5765999 vol min/aver 0.265! load imb.: force 13.1% pme mesh/force 1.110 Step Time 5766000 11532.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50788e+03 2.41231e+04 1.79548e+04 1.81883e+02 3.47464e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58067e+04 -2.39536e+03 -2.58211e+05 6.11725e+02 -1.43945e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52181e+04 -8.87271e+04 1.30402e+05 2.95559e+02 1.79049e+02 Constr. rmsd 2.96066e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5766999 vol min/aver 0.268! load imb.: force 9.6% pme mesh/force 1.088 Step Time 5767000 11534.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29868e+03 2.42025e+04 1.79680e+04 1.64064e+02 3.50811e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56304e+04 -2.34211e+03 -2.58344e+05 6.05936e+02 -1.44308e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55030e+04 -8.88050e+04 1.30480e+05 2.97084e+02 3.86312e+02 Constr. rmsd 2.92334e-06 DD step 5767999 vol min/aver 0.261 load imb.: force 9.2% pme mesh/force 1.153 Step Time 5768000 11536.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37792e+03 2.40927e+04 1.81516e+04 1.95327e+02 3.45756e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54437e+04 -2.71999e+03 -2.57482e+05 5.99556e+02 -1.43884e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53641e+04 -8.85199e+04 1.30539e+05 2.96341e+02 -2.61503e+02 Constr. rmsd 2.93507e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5768999 vol min/aver 0.275! load imb.: force 24.0% pme mesh/force 1.192 Step Time 5769000 11538.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65141e+03 2.41564e+04 1.81017e+04 2.01708e+02 3.45358e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56322e+04 -2.49745e+03 -2.58658e+05 6.50673e+02 -1.44307e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56589e+04 -8.86483e+04 1.30686e+05 2.97919e+02 -4.12046e+02 Constr. rmsd 3.08963e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5769999 vol min/aver 0.277! load imb.: force 22.6% pme mesh/force 1.217 Step Time 5770000 11540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47565e+03 2.41784e+04 1.80802e+04 1.85288e+02 3.39881e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56239e+04 -2.86731e+03 -2.57983e+05 6.24186e+02 -1.44283e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48351e+04 -8.94484e+04 1.30773e+05 2.93509e+02 -1.31236e+02 Constr. rmsd 2.86173e-06 DD step 5770999 vol min/aver 0.258 load imb.: force 13.4% pme mesh/force 1.063 Step Time 5771000 11542.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41632e+03 2.43366e+04 1.80190e+04 1.81813e+02 3.39162e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56268e+04 -2.42261e+03 -2.58476e+05 6.04209e+02 -1.44323e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50265e+04 -8.92962e+04 1.30848e+05 2.94534e+02 2.01948e+02 Constr. rmsd 2.93423e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5771999 vol min/aver 0.279! load imb.: force 12.8% pme mesh/force 1.084 Step Time 5772000 11544.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53253e+03 2.43181e+04 1.79966e+04 1.56254e+02 3.45715e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55823e+04 -1.97386e+03 -2.58998e+05 6.20090e+02 -1.44309e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54314e+04 -8.88773e+04 1.30705e+05 2.96700e+02 4.48415e+01 Constr. rmsd 3.11344e-06 DD step 5772999 vol min/aver 0.284 load imb.: force 13.5% pme mesh/force 1.125 Step Time 5773000 11546.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59133e+03 2.43207e+04 1.79807e+04 1.90338e+02 3.41267e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57037e+04 -1.81496e+03 -2.58798e+05 6.24002e+02 -1.43790e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62572e+04 -8.75324e+04 1.30817e+05 3.01121e+02 1.45739e+02 Constr. rmsd 3.07330e-06 DD step 5773999 vol min/aver 0.295 load imb.: force 11.1% pme mesh/force 1.234 Step Time 5774000 11548.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51148e+03 2.45444e+04 1.80274e+04 1.81986e+02 3.34683e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56280e+04 -2.52264e+03 -2.58714e+05 6.18489e+02 -1.44378e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52333e+04 -8.91450e+04 1.31098e+05 2.95640e+02 -1.77124e+02 Constr. rmsd 2.95050e-06 DD step 5774999 vol min/aver 0.283 load imb.: force 11.8% pme mesh/force 1.121 Step Time 5775000 11550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47877e+03 2.40873e+04 1.79032e+04 1.75135e+02 3.46673e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56630e+04 -2.88256e+03 -2.58257e+05 6.53657e+02 -1.44712e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55031e+04 -8.92087e+04 1.31005e+05 2.97085e+02 -3.10857e+02 Constr. rmsd 2.95426e-06 DD step 5775999 vol min/aver 0.289 load imb.: force 13.9% pme mesh/force 1.151 Step Time 5776000 11552.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38690e+03 2.41334e+04 1.80966e+04 1.97713e+02 3.36285e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.52675e+04 -1.90813e+03 -2.58870e+05 6.27599e+02 -1.44706e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50369e+04 -8.96687e+04 1.31083e+05 2.94589e+02 6.20046e+02 Constr. rmsd 2.90251e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5776999 vol min/aver 0.295! load imb.: force 14.2% pme mesh/force 1.073 Step Time 5777000 11554.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40263e+03 2.42103e+04 1.81290e+04 1.71105e+02 3.46525e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56463e+04 -2.96265e+03 -2.58261e+05 6.19505e+02 -1.44579e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49368e+04 -8.96425e+04 1.31006e+05 2.94053e+02 -2.09239e+02 Constr. rmsd 2.98475e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5777999 vol min/aver 0.291! load imb.: force 16.8% pme mesh/force 1.059 Step Time 5778000 11556.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52542e+03 2.37194e+04 1.79145e+04 2.05935e+02 3.37377e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58323e+04 -2.21136e+03 -2.59494e+05 5.95086e+02 -1.45539e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55553e+04 -8.99837e+04 1.30998e+05 2.97364e+02 -1.49695e+02 Constr. rmsd 2.99202e-06 DD step 5778999 vol min/aver 0.331 load imb.: force 16.6% pme mesh/force 1.088 Step Time 5779000 11558.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55610e+03 2.47904e+04 1.80054e+04 2.01537e+02 3.37906e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55247e+04 -2.06664e+03 -2.58946e+05 6.30600e+02 -1.43925e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48055e+04 -8.91194e+04 1.31126e+05 2.93350e+02 -4.11960e+01 Constr. rmsd 2.92347e-06 DD step 5779999 vol min/aver 0.315 load imb.: force 10.7% pme mesh/force 1.197 Step Time 5780000 11560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41389e+03 2.44754e+04 1.79302e+04 1.87556e+02 3.37641e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55660e+04 -2.00851e+03 -2.58873e+05 5.95756e+02 -1.44336e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50593e+04 -8.92768e+04 1.31109e+05 2.94709e+02 1.30346e+02 Constr. rmsd 3.08503e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5780999 vol min/aver 0.316! load imb.: force 22.2% pme mesh/force 1.012 Step Time 5781000 11562.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37738e+03 2.44205e+04 1.79539e+04 1.84919e+02 3.52469e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57373e+04 -2.53012e+03 -2.58395e+05 5.94862e+02 -1.44132e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52027e+04 -8.89290e+04 1.31184e+05 2.95477e+02 -2.88307e+02 Constr. rmsd 3.02966e-06 DD step 5781999 vol min/aver 0.274 load imb.: force 14.0% pme mesh/force 1.103 Step Time 5782000 11564.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49971e+03 2.42410e+04 1.79274e+04 1.67897e+02 3.42762e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59079e+04 -2.13107e+03 -2.59580e+05 6.65641e+02 -1.44874e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51161e+04 -8.97582e+04 1.31251e+05 2.95013e+02 -8.80984e+01 Constr. rmsd 2.88109e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5782999 vol min/aver 0.274! load imb.: force 14.5% pme mesh/force 1.119 Step Time 5783000 11566.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53960e+03 2.42246e+04 1.78890e+04 2.03943e+02 3.48534e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58785e+04 -2.17270e+03 -2.59002e+05 6.13583e+02 -1.44341e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48954e+04 -8.94452e+04 1.31315e+05 2.93832e+02 -1.32410e+02 Constr. rmsd 2.96919e-06 DD step 5783999 vol min/aver 0.297 load imb.: force 19.4% pme mesh/force 1.039 Step Time 5784000 11568.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28812e+03 2.43404e+04 1.79169e+04 1.95447e+02 3.47989e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62287e+04 -2.14699e+03 -2.58767e+05 5.91634e+02 -1.43873e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48090e+04 -8.90636e+04 1.31308e+05 2.93369e+02 2.72602e+02 Constr. rmsd 3.01097e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5784999 vol min/aver 0.303! load imb.: force 11.3% pme mesh/force 1.126 Step Time 5785000 11570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48837e+03 2.42536e+04 1.80343e+04 1.64773e+02 3.48088e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58296e+04 -1.97406e+03 -2.59299e+05 6.09222e+02 -1.44412e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53086e+04 -8.91034e+04 1.31210e+05 2.96043e+02 2.13040e+02 Constr. rmsd 2.95100e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5785999 vol min/aver 0.275! load imb.: force 22.4% pme mesh/force 0.985 Step Time 5786000 11572.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47757e+03 2.43469e+04 1.80522e+04 1.84559e+02 3.53601e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58265e+04 -2.69829e+03 -2.58378e+05 6.15366e+02 -1.44037e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51856e+04 -8.88515e+04 1.31357e+05 2.95385e+02 -2.34044e+02 Constr. rmsd 2.97206e-06 DD step 5786999 vol min/aver 0.258 load imb.: force 11.4% pme mesh/force 1.136 Step Time 5787000 11574.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47471e+03 2.42845e+04 1.79103e+04 1.76597e+02 3.37547e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55180e+04 -2.24910e+03 -2.58595e+05 6.13112e+02 -1.44491e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52237e+04 -8.92676e+04 1.31277e+05 2.95589e+02 -1.79603e+02 Constr. rmsd 3.08994e-06 DD step 5787999 vol min/aver 0.273 load imb.: force 9.9% pme mesh/force 1.136 Step Time 5788000 11576.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38481e+03 2.40352e+04 1.78214e+04 1.89116e+02 3.32222e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57596e+04 -2.46809e+03 -2.59286e+05 6.05180e+02 -1.45637e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45362e+04 -9.11005e+04 1.31439e+05 2.91909e+02 -1.70766e+02 Constr. rmsd 2.94774e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5788999 vol min/aver 0.274! load imb.: force 19.2% pme mesh/force 0.999 Step Time 5789000 11578.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59936e+03 2.41408e+04 1.78958e+04 1.97731e+02 3.34733e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57950e+04 -2.36033e+03 -2.58655e+05 5.96371e+02 -1.44443e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51802e+04 -8.92626e+04 1.31448e+05 2.95356e+02 -3.66624e+02 Constr. rmsd 2.93834e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5789999 vol min/aver 0.281! load imb.: force 12.0% pme mesh/force 1.157 Step Time 5790000 11580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46465e+03 2.44770e+04 1.80329e+04 1.46718e+02 3.40950e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56235e+04 -1.67738e+03 -2.59467e+05 6.27384e+02 -1.44362e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47531e+04 -8.96092e+04 1.31557e+05 2.93070e+02 2.57332e+02 Constr. rmsd 3.05337e-06 DD step 5790999 vol min/aver 0.282 load imb.: force 13.6% pme mesh/force 1.099 Step Time 5791000 11582.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31390e+03 2.40783e+04 1.81174e+04 1.77269e+02 3.52104e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57682e+04 -1.98527e+03 -2.58963e+05 6.00521e+02 -1.44372e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51891e+04 -8.91824e+04 1.31526e+05 2.95404e+02 3.64347e+02 Constr. rmsd 2.98090e-06 DD step 5791999 vol min/aver 0.303 load imb.: force 18.0% pme mesh/force 1.086 Step Time 5792000 11584.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48504e+03 2.42888e+04 1.79505e+04 1.65175e+02 3.45161e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58340e+04 -2.46697e+03 -2.59087e+05 6.25919e+02 -1.44753e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44962e+04 -9.02570e+04 1.31483e+05 2.91695e+02 -2.88564e+02 Constr. rmsd 2.92533e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5792999 vol min/aver 0.289! load imb.: force 22.0% pme mesh/force 1.050 Step Time 5793000 11586.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37883e+03 2.40638e+04 1.79534e+04 2.19250e+02 3.48938e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59394e+04 -1.96073e+03 -2.58858e+05 6.05700e+02 -1.44169e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45770e+04 -8.95919e+04 1.31576e+05 2.92128e+02 -4.44126e+02 Constr. rmsd 3.07009e-06 DD step 5793999 vol min/aver 0.313 load imb.: force 8.5% pme mesh/force 1.101 Step Time 5794000 11588.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50918e+03 2.40058e+04 1.81317e+04 1.79624e+02 3.31081e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55340e+04 -2.57373e+03 -2.58422e+05 6.47208e+02 -1.44678e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48982e+04 -8.97797e+04 1.31605e+05 2.93847e+02 -2.29434e+02 Constr. rmsd 3.04968e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5794999 vol min/aver 0.278! load imb.: force 18.4% pme mesh/force 1.053 Step Time 5795000 11590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47320e+03 2.41851e+04 1.79660e+04 1.64363e+02 3.44792e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58707e+04 -2.81746e+03 -2.58126e+05 6.71598e+02 -1.44164e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54306e+04 -8.87337e+04 1.31657e+05 2.96696e+02 -3.66616e+02 Constr. rmsd 3.01647e-06 DD step 5795999 vol min/aver 0.291 load imb.: force 9.4% pme mesh/force 1.136 Step Time 5796000 11592.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58316e+03 2.43344e+04 1.80642e+04 1.98478e+02 3.40513e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53992e+04 -2.77912e+03 -2.57934e+05 6.23943e+02 -1.44104e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47770e+04 -8.93271e+04 1.31593e+05 2.93198e+02 -2.46997e+02 Constr. rmsd 3.07867e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5796999 vol min/aver 0.276! load imb.: force 18.2% pme mesh/force 1.087 Step Time 5797000 11594.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46932e+03 2.41057e+04 1.81683e+04 1.92863e+02 3.47014e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57024e+04 -1.58644e+03 -2.60151e+05 6.02225e+02 -1.45027e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56294e+04 -8.93973e+04 1.31751e+05 2.97761e+02 1.61447e+02 Constr. rmsd 2.95897e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5797999 vol min/aver 0.267! load imb.: force 12.1% pme mesh/force 1.081 Step Time 5798000 11596.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50863e+03 2.40857e+04 1.82081e+04 2.26553e+02 3.46072e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59236e+04 -1.24498e+03 -2.60485e+05 6.16219e+02 -1.44700e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51098e+04 -8.95902e+04 1.31803e+05 2.94979e+02 3.25469e+02 Constr. rmsd 3.02070e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5798999 vol min/aver 0.265! load imb.: force 11.3% pme mesh/force 1.120 Step Time 5799000 11598.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39965e+03 2.41654e+04 1.79917e+04 2.10388e+02 3.41570e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58960e+04 -1.85516e+03 -2.59931e+05 6.40346e+02 -1.45067e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50312e+04 -9.00354e+04 1.31885e+05 2.94559e+02 1.98002e+02 Constr. rmsd 3.08662e-06 DD step 5799999 vol min/aver 0.290 load imb.: force 10.3% pme mesh/force 1.153 Step Time 5800000 11600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38485e+03 2.42297e+04 1.81270e+04 1.95276e+02 3.46086e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55522e+04 -1.70040e+03 -2.59328e+05 6.09992e+02 -1.44469e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46595e+04 -8.98090e+04 1.31976e+05 2.92569e+02 2.64478e+02 Constr. rmsd 3.08064e-06 DD step 5800999 vol min/aver 0.312 load imb.: force 16.4% pme mesh/force 1.093 Step Time 5801000 11602.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32372e+03 2.43859e+04 1.81091e+04 2.05579e+02 3.50241e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59006e+04 -2.66437e+03 -2.58822e+05 6.15155e+02 -1.44443e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50863e+04 -8.93571e+04 1.32002e+05 2.94854e+02 1.43412e+02 Constr. rmsd 2.94350e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5801999 vol min/aver 0.304! load imb.: force 11.2% pme mesh/force 1.098 Step Time 5802000 11604.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67512e+03 2.45940e+04 1.80124e+04 1.96270e+02 3.25569e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57294e+04 -1.86999e+03 -2.59268e+05 6.28429e+02 -1.44047e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52574e+04 -8.87894e+04 1.32025e+05 2.95769e+02 -2.74222e+02 Constr. rmsd 2.92864e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5802999 vol min/aver 0.305! load imb.: force 20.8% pme mesh/force 1.053 Step Time 5803000 11606.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45118e+03 2.42299e+04 1.79186e+04 1.77772e+02 3.25025e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56732e+04 -2.79017e+03 -2.58716e+05 6.01258e+02 -1.45204e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47093e+04 -9.04950e+04 1.32067e+05 2.92836e+02 -4.11034e+02 Constr. rmsd 3.02368e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5803999 vol min/aver 0.318! load imb.: force 8.9% pme mesh/force 1.210 Step Time 5804000 11608.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59850e+03 2.42948e+04 1.80570e+04 1.67865e+02 3.45628e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55511e+04 -2.60907e+03 -2.57929e+05 6.29243e+02 -1.43783e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52845e+04 -8.84988e+04 1.32129e+05 2.95915e+02 2.08107e+02 Constr. rmsd 3.12201e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5804999 vol min/aver 0.295! load imb.: force 10.3% pme mesh/force 1.182 Step Time 5805000 11610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50776e+03 2.43816e+04 1.80218e+04 1.65068e+02 3.36272e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57043e+04 -2.43209e+03 -2.58166e+05 5.85407e+02 -1.43869e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58336e+04 -8.80358e+04 1.32144e+05 2.98853e+02 -1.02458e+02 Constr. rmsd 3.03699e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5805999 vol min/aver 0.323! load imb.: force 15.5% pme mesh/force 1.085 Step Time 5806000 11612.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43269e+03 2.42135e+04 1.79832e+04 1.92696e+02 3.39941e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57674e+04 -2.77778e+03 -2.58401e+05 6.02975e+02 -1.44587e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53649e+04 -8.92216e+04 1.32101e+05 2.96345e+02 3.49252e+01 Constr. rmsd 3.03840e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5806999 vol min/aver 0.315! load imb.: force 28.3% pme mesh/force 1.001 Step Time 5807000 11614.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54070e+03 2.43832e+04 1.80229e+04 1.65818e+02 3.39787e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56472e+04 -2.26550e+03 -2.58194e+05 6.26035e+02 -1.43676e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48998e+04 -8.87762e+04 1.32167e+05 2.93855e+02 3.30767e+02 Constr. rmsd 3.02019e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5807999 vol min/aver 0.323! load imb.: force 17.8% pme mesh/force 1.085 Step Time 5808000 11616.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63603e+03 2.42802e+04 1.80490e+04 2.01936e+02 3.42501e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56563e+04 -2.37811e+03 -2.58922e+05 6.25312e+02 -1.44426e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49537e+04 -8.94726e+04 1.32200e+05 2.94144e+02 -5.69689e+02 Constr. rmsd 2.89912e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5808999 vol min/aver 0.340! load imb.: force 12.3% pme mesh/force 1.177 Step Time 5809000 11618.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57593e+03 2.41887e+04 1.79395e+04 2.38262e+02 3.50793e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54744e+04 -2.22727e+03 -2.59529e+05 6.11682e+02 -1.45220e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48100e+04 -9.04102e+04 1.32362e+05 2.93375e+02 1.62093e+02 Constr. rmsd 2.91647e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5809999 vol min/aver 0.319! load imb.: force 20.8% pme mesh/force 1.086 Step Time 5810000 11620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63032e+03 2.40742e+04 1.78668e+04 1.87239e+02 3.34111e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55140e+04 -2.67181e+03 -2.58747e+05 6.21250e+02 -1.45184e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53124e+04 -8.98713e+04 1.32245e+05 2.96064e+02 -5.62883e+02 Constr. rmsd 2.94478e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5810999 vol min/aver 0.319! load imb.: force 12.6% pme mesh/force 1.178 Step Time 5811000 11622.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36044e+03 2.42799e+04 1.79371e+04 1.87759e+02 3.49206e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56404e+04 -1.95934e+03 -2.59049e+05 6.05437e+02 -1.44505e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48808e+04 -8.96241e+04 1.32276e+05 2.93754e+02 6.87367e+01 Constr. rmsd 3.01045e-06 DD step 5811999 vol min/aver 0.288 load imb.: force 16.7% pme mesh/force 1.110 Step Time 5812000 11624.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55239e+03 2.38966e+04 1.80933e+04 1.79361e+02 3.38287e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55161e+04 -2.09234e+03 -2.59115e+05 5.92298e+02 -1.44995e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43895e+04 -9.06053e+04 1.32388e+05 2.91124e+02 -6.55183e+01 Constr. rmsd 2.92823e-06 DD step 5812999 vol min/aver 0.278 load imb.: force 13.9% pme mesh/force 1.152 Step Time 5813000 11626.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55658e+03 2.44766e+04 1.80302e+04 2.12380e+02 3.44080e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56652e+04 -2.97792e+03 -2.58650e+05 5.91692e+02 -1.44655e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53918e+04 -8.92628e+04 1.32511e+05 2.96489e+02 -4.02492e+02 Constr. rmsd 2.93784e-06 DD step 5813999 vol min/aver 0.298 load imb.: force 9.2% pme mesh/force 1.184 Step Time 5814000 11628.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47256e+03 2.40083e+04 1.77908e+04 1.58029e+02 3.43335e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57456e+04 -2.39945e+03 -2.58202e+05 6.31583e+02 -1.44362e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48747e+04 -8.94870e+04 1.32370e+05 2.93721e+02 7.09101e+02 Constr. rmsd 2.97478e-06 DD step 5814999 vol min/aver 0.300 load imb.: force 26.8% pme mesh/force 0.989 Step Time 5815000 11630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53272e+03 2.42788e+04 1.79902e+04 2.04862e+02 3.45495e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57392e+04 -2.84546e+03 -2.58669e+05 6.29954e+02 -1.44684e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46316e+04 -9.00521e+04 1.32488e+05 2.92420e+02 -1.82940e+02 Constr. rmsd 2.90408e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5815999 vol min/aver 0.330! load imb.: force 18.0% pme mesh/force 1.182 Step Time 5816000 11632.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36173e+03 2.41098e+04 1.78854e+04 1.92463e+02 3.47673e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57022e+04 -2.19636e+03 -2.59456e+05 6.55633e+02 -1.45269e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46531e+04 -9.06155e+04 1.32539e+05 2.92535e+02 -9.58503e+01 Constr. rmsd 2.96359e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5816999 vol min/aver 0.311! load imb.: force 23.5% pme mesh/force 1.064 Step Time 5817000 11634.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54044e+03 2.44724e+04 1.78563e+04 1.78229e+02 3.45800e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57463e+04 -2.17158e+03 -2.58220e+05 6.35179e+02 -1.43505e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49556e+04 -8.85494e+04 1.32524e+05 2.94154e+02 1.40876e+02 Constr. rmsd 3.02041e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5817999 vol min/aver 0.311! load imb.: force 12.7% pme mesh/force 1.157 Step Time 5818000 11636.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45324e+03 2.40450e+04 1.79772e+04 2.23947e+02 3.50533e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54496e+04 -1.68914e+03 -2.58961e+05 6.15343e+02 -1.44381e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64098e+04 -8.79711e+04 1.32550e+05 3.01938e+02 5.16991e+02 Constr. rmsd 3.11371e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5818999 vol min/aver 0.315! load imb.: force 23.7% pme mesh/force 1.098 Step Time 5819000 11638.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48160e+03 2.44737e+04 1.80226e+04 1.68857e+02 3.42104e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55405e+04 -2.41373e+03 -2.57792e+05 6.39875e+02 -1.43458e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48963e+04 -8.85614e+04 1.32547e+05 2.93836e+02 -1.60823e+02 Constr. rmsd 2.93462e-06 DD step 5819999 vol min/aver 0.275 load imb.: force 13.4% pme mesh/force 1.174 Step Time 5820000 11640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60704e+03 2.51211e+04 1.78538e+04 1.77826e+02 3.32674e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53812e+04 -2.17887e+03 -2.57721e+05 5.87231e+02 -1.42845e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53578e+04 -8.74869e+04 1.32536e+05 2.96307e+02 -5.19079e+02 Constr. rmsd 2.87363e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5820999 vol min/aver 0.359! load imb.: force 14.7% pme mesh/force 1.069 Step Time 5821000 11642.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49891e+03 2.46207e+04 1.80895e+04 1.88591e+02 3.41730e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53915e+04 -1.81834e+03 -2.58046e+05 6.33605e+02 -1.43024e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51109e+04 -8.79136e+04 1.32713e+05 2.94985e+02 3.45494e+02 Constr. rmsd 2.99407e-06 DD step 5821999 vol min/aver 0.345 load imb.: force 12.3% pme mesh/force 1.096 Step Time 5822000 11644.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44917e+03 2.44194e+04 1.79329e+04 2.02775e+02 3.37717e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54841e+04 -2.93672e+03 -2.57380e+05 6.25114e+02 -1.43826e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56792e+04 -8.81473e+04 1.32681e+05 2.98027e+02 -2.64703e+02 Constr. rmsd 2.91046e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5822999 vol min/aver 0.347! load imb.: force 13.7% pme mesh/force 1.109 Step Time 5823000 11646.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40882e+03 2.42951e+04 1.79072e+04 1.97396e+02 3.45120e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57157e+04 -2.72704e+03 -2.57392e+05 6.36259e+02 -1.43507e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51847e+04 -8.83223e+04 1.32657e+05 2.95380e+02 -2.37179e+02 Constr. rmsd 3.07364e-06 DD step 5823999 vol min/aver 0.355 load imb.: force 11.7% pme mesh/force 1.188 Step Time 5824000 11648.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42682e+03 2.43329e+04 1.78900e+04 1.70358e+02 3.40096e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58826e+04 -2.69180e+03 -2.57894e+05 6.58256e+02 -1.43824e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49632e+04 -8.88612e+04 1.32777e+05 2.94195e+02 -3.99709e+02 Constr. rmsd 2.90503e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5824999 vol min/aver 0.349! load imb.: force 21.6% pme mesh/force 1.067 Step Time 5825000 11650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49294e+03 2.38446e+04 1.79045e+04 1.90212e+02 3.33349e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58637e+04 -1.91275e+03 -2.59457e+05 6.57310e+02 -1.45083e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49836e+04 -9.00990e+04 1.32996e+05 2.94304e+02 -4.47918e+00 Constr. rmsd 3.00590e-06 DD step 5825999 vol min/aver 0.352 load imb.: force 29.0% pme mesh/force 1.001 Step Time 5826000 11652.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51664e+03 2.42186e+04 1.80057e+04 1.89081e+02 3.45469e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56705e+04 -2.33318e+03 -2.58440e+05 6.49521e+02 -1.44069e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56711e+04 -8.83978e+04 1.32930e+05 2.97983e+02 -3.26156e+02 Constr. rmsd 2.98930e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5826999 vol min/aver 0.286! load imb.: force 15.7% pme mesh/force 1.144 Step Time 5827000 11654.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51165e+03 2.41548e+04 1.79060e+04 2.17584e+02 3.55377e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58520e+04 -2.17860e+03 -2.58954e+05 6.84660e+02 -1.44252e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52749e+04 -8.89772e+04 1.32975e+05 2.95863e+02 2.95484e+02 Constr. rmsd 2.96720e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5827999 vol min/aver 0.329! load imb.: force 11.3% pme mesh/force 1.132 Step Time 5828000 11656.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61696e+03 2.47753e+04 1.81168e+04 2.02508e+02 3.37465e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55740e+04 -2.26693e+03 -2.58400e+05 6.08414e+02 -1.43398e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55627e+04 -8.78355e+04 1.33157e+05 2.97404e+02 -2.20175e+02 Constr. rmsd 2.98938e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5828999 vol min/aver 0.297! load imb.: force 13.9% pme mesh/force 1.161 Step Time 5829000 11658.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30304e+03 2.45025e+04 1.78285e+04 1.87422e+02 3.43407e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58803e+04 -2.02559e+03 -2.58246e+05 6.46003e+02 -1.43490e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54176e+04 -8.80723e+04 1.32991e+05 2.96627e+02 1.70727e+02 Constr. rmsd 3.12525e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5829999 vol min/aver 0.288! load imb.: force 12.8% pme mesh/force 1.156 Step Time 5830000 11660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51704e+03 2.48185e+04 1.80486e+04 1.85751e+02 3.40202e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56491e+04 -2.22988e+03 -2.58166e+05 6.15560e+02 -1.43159e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58723e+04 -8.72871e+04 1.32952e+05 2.99061e+02 1.28241e+02 Constr. rmsd 3.07480e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5830999 vol min/aver 0.350! load imb.: force 18.3% pme mesh/force 1.057 Step Time 5831000 11662.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60332e+03 2.46821e+04 1.78878e+04 1.79650e+02 3.48467e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58908e+04 -2.48559e+03 -2.58365e+05 5.94078e+02 -1.43528e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60111e+04 -8.75174e+04 1.33103e+05 2.99803e+02 -4.60750e+01 Constr. rmsd 2.95640e-06 DD step 5831999 vol min/aver 0.314 load imb.: force 15.3% pme mesh/force 1.158 Step Time 5832000 11664.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55256e+03 2.42063e+04 1.79843e+04 2.02783e+02 3.38422e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56525e+04 -1.89022e+03 -2.58893e+05 5.97281e+02 -1.44203e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55896e+04 -8.86133e+04 1.33200e+05 2.97548e+02 3.96195e+02 Constr. rmsd 3.03860e-06 DD step 5832999 vol min/aver 0.325 load imb.: force 21.2% pme mesh/force 1.038 Step Time 5833000 11666.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55824e+03 2.40078e+04 1.80994e+04 1.99497e+02 3.44854e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57594e+04 -1.60780e+03 -2.59413e+05 6.36883e+02 -1.44311e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51840e+04 -8.91272e+04 1.33211e+05 2.95376e+02 -3.89255e+01 Constr. rmsd 3.12495e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5833999 vol min/aver 0.295! load imb.: force 19.2% pme mesh/force 0.989 Step Time 5834000 11668.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43300e+03 2.43401e+04 1.80701e+04 2.09982e+02 3.46701e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57967e+04 -1.57196e+03 -2.59632e+05 6.11269e+02 -1.44276e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46645e+04 -8.96116e+04 1.33329e+05 2.92596e+02 1.85173e+02 Constr. rmsd 2.88862e-06 DD step 5834999 vol min/aver 0.345 load imb.: force 20.9% pme mesh/force 1.014 Step Time 5835000 11670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61187e+03 2.42627e+04 1.79436e+04 1.78926e+02 3.58376e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58622e+04 -2.01612e+03 -2.59317e+05 6.28860e+02 -1.44262e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53780e+04 -8.88836e+04 1.33275e+05 2.96415e+02 1.70131e+02 Constr. rmsd 3.10475e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5835999 vol min/aver 0.343! load imb.: force 21.8% pme mesh/force 1.003 Step Time 5836000 11672.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64582e+03 2.42918e+04 1.79652e+04 2.07544e+02 3.35998e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55129e+04 -2.59640e+03 -2.58326e+05 6.29194e+02 -1.44310e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53834e+04 -8.89269e+04 1.33341e+05 2.96444e+02 -2.85099e+02 Constr. rmsd 3.04646e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5836999 vol min/aver 0.341! load imb.: force 13.8% pme mesh/force 1.112 Step Time 5837000 11674.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47994e+03 2.42295e+04 1.80562e+04 1.78920e+02 3.42314e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54386e+04 -2.70341e+03 -2.57795e+05 6.56155e+02 -1.44036e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52873e+04 -8.87487e+04 1.33350e+05 2.95930e+02 1.58330e+02 Constr. rmsd 3.02553e-06 DD step 5837999 vol min/aver 0.352 load imb.: force 19.8% pme mesh/force 1.035 Step Time 5838000 11676.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49943e+03 2.43199e+04 1.80137e+04 1.57240e+02 3.48850e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56026e+04 -1.77541e+03 -2.59337e+05 5.79121e+02 -1.44452e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56381e+04 -8.88134e+04 1.33273e+05 2.97807e+02 -1.97713e+02 Constr. rmsd 3.07621e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5838999 vol min/aver 0.307! load imb.: force 21.0% pme mesh/force 1.081 Step Time 5839000 11678.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40927e+03 2.46698e+04 1.80021e+04 2.00576e+02 3.32292e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55483e+04 -2.14864e+03 -2.58286e+05 6.09974e+02 -1.43672e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46133e+04 -8.90585e+04 1.33279e+05 2.92322e+02 -5.11303e+02 Constr. rmsd 3.02255e-06 DD step 5839999 vol min/aver 0.317 load imb.: force 16.1% pme mesh/force 1.163 Step Time 5840000 11680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46736e+03 2.45120e+04 1.77731e+04 1.76380e+02 3.39812e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57077e+04 -2.42644e+03 -2.58241e+05 6.30880e+02 -1.44002e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58513e+04 -8.81510e+04 1.33286e+05 2.98948e+02 9.55378e+01 Constr. rmsd 3.03760e-06 DD step 5840999 vol min/aver 0.319 load imb.: force 29.1% pme mesh/force 1.044 Step Time 5841000 11682.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53935e+03 2.43011e+04 1.78982e+04 1.74933e+02 3.48057e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57454e+04 -2.19012e+03 -2.58467e+05 6.39783e+02 -1.43878e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55290e+04 -8.83491e+04 1.33359e+05 2.97223e+02 -1.72098e+02 Constr. rmsd 2.95942e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5841999 vol min/aver 0.336! load imb.: force 9.6% pme mesh/force 1.163 Step Time 5842000 11684.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.75137e+03 2.41210e+04 1.79647e+04 2.02821e+02 3.45628e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56001e+04 -2.27225e+03 -2.58129e+05 6.16121e+02 -1.43689e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55328e+04 -8.81558e+04 1.33422e+05 2.97243e+02 -3.92356e+02 Constr. rmsd 3.07532e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5842999 vol min/aver 0.349! load imb.: force 11.9% pme mesh/force 1.114 Step Time 5843000 11686.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56132e+03 2.48549e+04 1.79592e+04 1.88799e+02 3.41223e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55738e+04 -2.30964e+03 -2.58090e+05 6.34523e+02 -1.43215e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59637e+04 -8.72513e+04 1.33397e+05 2.99550e+02 -3.90810e+02 Constr. rmsd 3.09082e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5843999 vol min/aver 0.336! load imb.: force 9.9% pme mesh/force 1.137 Step Time 5844000 11688.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29666e+03 2.45500e+04 1.79235e+04 1.69582e+02 3.39733e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58290e+04 -2.62537e+03 -2.57518e+05 6.32864e+02 -1.43344e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59890e+04 -8.73555e+04 1.33466e+05 2.99686e+02 2.62973e+02 Constr. rmsd 3.17352e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5844999 vol min/aver 0.311! load imb.: force 26.9% pme mesh/force 0.979 Step Time 5845000 11690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45307e+03 2.44419e+04 1.78380e+04 1.77376e+02 3.54112e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57671e+04 -1.83411e+03 -2.58978e+05 6.23536e+02 -1.43970e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58814e+04 -8.80884e+04 1.33637e+05 2.99110e+02 -9.63173e+00 Constr. rmsd 3.02239e-06 DD step 5845999 vol min/aver 0.369 load imb.: force 24.2% pme mesh/force 1.105 Step Time 5846000 11692.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48540e+03 2.41238e+04 1.78849e+04 1.73019e+02 3.55953e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61966e+04 -2.33900e+03 -2.58104e+05 6.34228e+02 -1.43386e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59337e+04 -8.74520e+04 1.33616e+05 2.99390e+02 3.72660e+02 Constr. rmsd 3.08247e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5846999 vol min/aver 0.365! load imb.: force 12.4% pme mesh/force 1.140 Step Time 5847000 11694.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40507e+03 2.41953e+04 1.77830e+04 1.72302e+02 3.48235e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59498e+04 -2.10748e+03 -2.58667e+05 6.53206e+02 -1.44134e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58198e+04 -8.83142e+04 1.33745e+05 2.98780e+02 2.76717e+02 Constr. rmsd 3.11959e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5847999 vol min/aver 0.324! load imb.: force 20.7% pme mesh/force 1.038 Step Time 5848000 11696.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49770e+03 2.47635e+04 1.78305e+04 1.86823e+02 3.48738e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58758e+04 -2.97393e+03 -2.57496e+05 6.48672e+02 -1.43180e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52284e+04 -8.79515e+04 1.33778e+05 2.95614e+02 1.21922e+02 Constr. rmsd 2.95798e-06 DD step 5848999 vol min/aver 0.327 load imb.: force 12.4% pme mesh/force 1.156 Step Time 5849000 11698.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36694e+03 2.41600e+04 1.79861e+04 1.93629e+02 3.47340e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58527e+04 -2.14020e+03 -2.58262e+05 6.38237e+02 -1.43732e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52579e+04 -8.84737e+04 1.33772e+05 2.95772e+02 2.01632e+02 Constr. rmsd 3.09982e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5849999 vol min/aver 0.323! load imb.: force 13.1% pme mesh/force 1.121 Step Time 5850000 11700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51121e+03 2.40606e+04 1.80301e+04 2.10776e+02 3.43176e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59118e+04 -2.62877e+03 -2.58670e+05 5.99809e+02 -1.44542e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48719e+04 -8.96703e+04 1.33854e+05 2.93706e+02 -3.80103e+02 Constr. rmsd 2.88128e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5850999 vol min/aver 0.346! load imb.: force 17.0% pme mesh/force 1.153 Step Time 5851000 11702.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59794e+03 2.41626e+04 1.78395e+04 2.00418e+02 3.37926e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61468e+04 -2.21952e+03 -2.59378e+05 6.16670e+02 -1.44655e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48378e+04 -8.98169e+04 1.33809e+05 2.93523e+02 -2.83744e+02 Constr. rmsd 2.93265e-06 DD step 5851999 vol min/aver 0.372 load imb.: force 25.3% pme mesh/force 1.004 Step Time 5852000 11704.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40926e+03 2.40917e+04 1.77850e+04 1.72788e+02 3.41988e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59583e+04 -2.54653e+03 -2.59403e+05 6.22868e+02 -1.45490e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44273e+04 -9.10628e+04 1.33812e+05 2.91326e+02 -4.47398e+02 Constr. rmsd 2.96320e-06 DD step 5852999 vol min/aver 0.361 load imb.: force 13.4% pme mesh/force 1.151 Step Time 5853000 11706.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51122e+03 2.45124e+04 1.80918e+04 1.77892e+02 3.37218e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57401e+04 -1.81928e+03 -2.59058e+05 6.30111e+02 -1.43841e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51775e+04 -8.86636e+04 1.33875e+05 2.95342e+02 1.61185e+02 Constr. rmsd 3.09041e-06 DD step 5853999 vol min/aver 0.320 load imb.: force 20.6% pme mesh/force 1.028 Step Time 5854000 11708.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60579e+03 2.46255e+04 1.79688e+04 2.07451e+02 3.39818e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55927e+04 -2.18372e+03 -2.58804e+05 6.14303e+02 -1.43975e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55749e+04 -8.83997e+04 1.34037e+05 2.97469e+02 -6.46821e+01 Constr. rmsd 2.96564e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5854999 vol min/aver 0.338! load imb.: force 18.3% pme mesh/force 1.130 Step Time 5855000 11710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49485e+03 2.45583e+04 1.78463e+04 1.58073e+02 3.46704e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57570e+04 -1.80812e+03 -2.59046e+05 6.18990e+02 -1.43953e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56333e+04 -8.83200e+04 1.34091e+05 2.97781e+02 3.61418e+02 Constr. rmsd 2.89952e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5855999 vol min/aver 0.365! load imb.: force 14.1% pme mesh/force 1.081 Step Time 5856000 11712.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54433e+03 2.42697e+04 1.79776e+04 2.05597e+02 3.41835e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56736e+04 -1.38658e+03 -2.59783e+05 6.42738e+02 -1.44438e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54545e+04 -8.89835e+04 1.34214e+05 2.96824e+02 2.42895e+02 Constr. rmsd 2.93826e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5856999 vol min/aver 0.337! load imb.: force 24.4% pme mesh/force 1.080 Step Time 5857000 11714.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56901e+03 2.40264e+04 1.79050e+04 2.10267e+02 3.42948e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57212e+04 -2.06308e+03 -2.59055e+05 6.02438e+02 -1.44654e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53321e+04 -8.93221e+04 1.34114e+05 2.96169e+02 -1.96431e+02 Constr. rmsd 3.01840e-06 DD step 5857999 vol min/aver 0.336 load imb.: force 18.8% pme mesh/force 1.204 Step Time 5858000 11716.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51766e+03 2.42812e+04 1.81887e+04 2.05169e+02 3.39605e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58048e+04 -1.70317e+03 -2.58637e+05 6.02618e+02 -1.43344e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61296e+04 -8.72142e+04 1.34160e+05 3.00438e+02 6.51534e+01 Constr. rmsd 3.11058e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5858999 vol min/aver 0.320! load imb.: force 23.0% pme mesh/force 1.029 Step Time 5859000 11718.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35576e+03 2.44121e+04 1.79008e+04 1.56305e+02 3.43094e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59765e+04 -2.14466e+03 -2.58636e+05 6.47770e+02 -1.43900e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56285e+04 -8.82718e+04 1.34126e+05 2.97756e+02 3.44509e+02 Constr. rmsd 2.94097e-06 DD step 5859999 vol min/aver 0.346 load imb.: force 12.5% pme mesh/force 1.105 Step Time 5860000 11720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56767e+03 2.42734e+04 1.79246e+04 2.00424e+02 3.37572e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55924e+04 -1.97265e+03 -2.58845e+05 6.06350e+02 -1.44277e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54223e+04 -8.88543e+04 1.34131e+05 2.96652e+02 7.95269e+01 Constr. rmsd 3.08399e-06 DD step 5860999 vol min/aver 0.361 load imb.: force 14.3% pme mesh/force 1.088 Step Time 5861000 11722.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54204e+03 2.38965e+04 1.81117e+04 1.50718e+02 3.43846e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55570e+04 -3.22776e+03 -2.56771e+05 6.19341e+02 -1.43683e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49680e+04 -8.87145e+04 1.34098e+05 2.94221e+02 -3.32977e+02 Constr. rmsd 2.97548e-06 DD step 5861999 vol min/aver 0.347 load imb.: force 14.0% pme mesh/force 1.114 Step Time 5862000 11724.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44605e+03 2.43974e+04 1.80476e+04 1.91603e+02 3.45682e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57209e+04 -1.51123e+03 -2.59729e+05 6.47388e+02 -1.44333e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44682e+04 -8.98646e+04 1.34184e+05 2.91545e+02 9.25998e+01 Constr. rmsd 2.99538e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5862999 vol min/aver 0.324! load imb.: force 15.4% pme mesh/force 1.086 Step Time 5863000 11726.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29744e+03 2.46251e+04 1.79825e+04 1.90476e+02 3.49573e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56189e+04 -2.40299e+03 -2.58343e+05 6.59058e+02 -1.43876e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53046e+04 -8.85718e+04 1.34158e+05 2.96022e+02 1.15190e+02 Constr. rmsd 3.08137e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5863999 vol min/aver 0.319! load imb.: force 10.2% pme mesh/force 1.114 Step Time 5864000 11728.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37336e+03 2.47340e+04 1.79923e+04 1.71337e+02 3.37344e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56395e+04 -2.45433e+03 -2.58179e+05 6.88609e+02 -1.43661e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54392e+04 -8.82215e+04 1.34272e+05 2.96742e+02 -4.57195e+02 Constr. rmsd 2.99883e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5864999 vol min/aver 0.353! load imb.: force 19.8% pme mesh/force 1.045 Step Time 5865000 11730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48715e+03 2.47331e+04 1.81502e+04 2.01445e+02 3.44298e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57344e+04 -2.01192e+03 -2.59007e+05 6.08024e+02 -1.43662e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56779e+04 -8.79840e+04 1.34447e+05 2.98020e+02 9.68820e+01 Constr. rmsd 3.03967e-06 DD step 5865999 vol min/aver 0.340 load imb.: force 15.2% pme mesh/force 1.072 Step Time 5866000 11732.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56102e+03 2.42123e+04 1.80679e+04 1.90450e+02 3.41112e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53522e+04 -1.95320e+03 -2.58487e+05 6.55964e+02 -1.43990e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51754e+04 -8.88141e+04 1.34597e+05 2.95331e+02 2.27534e+02 Constr. rmsd 3.01504e-06 DD step 5866999 vol min/aver 0.351 load imb.: force 15.1% pme mesh/force 1.109 Step Time 5867000 11734.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52957e+03 2.39984e+04 1.79454e+04 1.56777e+02 3.41122e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58823e+04 -2.57778e+03 -2.58882e+05 6.52503e+02 -1.44883e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56326e+04 -8.92505e+04 1.34606e+05 2.97778e+02 -3.75725e+01 Constr. rmsd 3.09849e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5867999 vol min/aver 0.322! load imb.: force 11.9% pme mesh/force 1.086 Step Time 5868000 11736.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54079e+03 2.41451e+04 1.79336e+04 1.69811e+02 3.38365e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56452e+04 -2.60023e+03 -2.58716e+05 6.08147e+02 -1.44890e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53913e+04 -8.94986e+04 1.34662e+05 2.96486e+02 -1.79357e+02 Constr. rmsd 3.06377e-06 DD step 5868999 vol min/aver 0.339 load imb.: force 17.8% pme mesh/force 1.132 Step Time 5869000 11738.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46581e+03 2.40671e+04 1.79609e+04 2.08319e+02 3.47774e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54561e+04 -2.66636e+03 -2.58141e+05 6.11027e+02 -1.44561e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59063e+04 -8.86545e+04 1.34544e+05 2.99243e+02 -3.46860e+02 Constr. rmsd 3.03879e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5869999 vol min/aver 0.357! load imb.: force 12.2% pme mesh/force 1.072 Step Time 5870000 11740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42396e+03 2.43995e+04 1.79745e+04 1.47789e+02 3.49645e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56994e+04 -2.28678e+03 -2.58248e+05 6.07558e+02 -1.43785e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46272e+04 -8.91580e+04 1.34618e+05 2.92396e+02 2.22338e+02 Constr. rmsd 3.09832e-06 DD step 5870999 vol min/aver 0.320 load imb.: force 11.1% pme mesh/force 1.120 Step Time 5871000 11742.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42371e+03 2.39168e+04 1.79741e+04 1.59187e+02 3.42082e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56927e+04 -2.56280e+03 -2.58978e+05 6.20958e+02 -1.45332e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53398e+04 -8.99923e+04 1.34538e+05 2.96211e+02 5.91626e+01 Constr. rmsd 2.99571e-06 DD step 5871999 vol min/aver 0.296 load imb.: force 18.8% pme mesh/force 1.061 Step Time 5872000 11744.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53327e+03 2.48971e+04 1.80637e+04 1.53639e+02 3.31317e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53700e+04 -2.72668e+03 -2.58087e+05 6.03447e+02 -1.43879e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55102e+04 -8.83693e+04 1.34672e+05 2.97122e+02 -1.67047e+02 Constr. rmsd 2.89249e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5872999 vol min/aver 0.303! load imb.: force 9.7% pme mesh/force 1.131 Step Time 5873000 11746.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56037e+03 2.43616e+04 1.80891e+04 1.99098e+02 3.46600e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55847e+04 -2.90717e+03 -2.57718e+05 6.19510e+02 -1.43744e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56891e+04 -8.80553e+04 1.34620e+05 2.98080e+02 -3.92202e+02 Constr. rmsd 3.08013e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5873999 vol min/aver 0.291! load imb.: force 27.5% pme mesh/force 0.934 Step Time 5874000 11748.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45615e+03 2.42930e+04 1.81344e+04 1.74421e+02 3.60534e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57592e+04 -1.87650e+03 -2.58815e+05 6.39878e+02 -1.43629e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44341e+04 -8.91953e+04 1.34890e+05 2.91363e+02 4.49682e+02 Constr. rmsd 2.84966e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5874999 vol min/aver 0.331! load imb.: force 16.2% pme mesh/force 1.096 Step Time 5875000 11750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28840e+03 2.43995e+04 1.82007e+04 2.06943e+02 3.47809e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55480e+04 -2.83577e+03 -2.58600e+05 6.18597e+02 -1.44696e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47679e+04 -8.99276e+04 1.34887e+05 2.93149e+02 2.66897e+02 Constr. rmsd 2.92333e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5875999 vol min/aver 0.357! load imb.: force 9.6% pme mesh/force 1.133 Step Time 5876000 11752.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47027e+03 2.42876e+04 1.80596e+04 1.91941e+02 3.48440e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54619e+04 -1.99058e+03 -2.58936e+05 6.41977e+02 -1.44329e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55815e+04 -8.87477e+04 1.34933e+05 2.97504e+02 1.40722e+02 Constr. rmsd 2.95557e-06 DD step 5876999 vol min/aver 0.339 load imb.: force 13.2% pme mesh/force 1.092 Step Time 5877000 11754.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49825e+03 2.45143e+04 1.81168e+04 2.12002e+02 3.55343e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54888e+04 -2.07013e+03 -2.58656e+05 6.24995e+02 -1.43718e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50329e+04 -8.86850e+04 1.34883e+05 2.94568e+02 -1.48340e+02 Constr. rmsd 3.04363e-06 DD step 5877999 vol min/aver 0.345 load imb.: force 20.5% pme mesh/force 1.029 Step Time 5878000 11756.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60184e+03 2.40711e+04 1.80741e+04 1.73771e+02 3.49678e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56457e+04 -2.30535e+03 -2.58756e+05 6.21443e+02 -1.44376e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52526e+04 -8.91238e+04 1.34904e+05 2.95744e+02 -4.60080e+00 Constr. rmsd 2.94931e-06 DD step 5878999 vol min/aver 0.344 load imb.: force 12.0% pme mesh/force 1.056 Step Time 5879000 11758.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38740e+03 2.44778e+04 1.79917e+04 2.39870e+02 3.52105e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55810e+04 -2.36942e+03 -2.58426e+05 6.18523e+02 -1.43978e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49046e+04 -8.90734e+04 1.34792e+05 2.93881e+02 1.35271e+02 Constr. rmsd 2.93455e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 5879999 vol min/aver 0.327! load imb.: force 12.8% pme mesh/force 1.084 Step Time 5880000 11760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29914e+03 2.40828e+04 1.80993e+04 1.74769e+02 3.41836e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55053e+04 -1.99577e+03 -2.58999e+05 6.23807e+02 -1.44791e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45849e+04 -9.02062e+04 1.34923e+05 2.92170e+02 -4.67572e+01 Constr. rmsd 2.96455e-06 DD step 5880999 vol min/aver 0.300 load imb.: force 11.9% pme mesh/force 1.072 Step Time 5881000 11762.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52307e+03 2.40932e+04 1.79872e+04 1.85727e+02 3.51367e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57646e+04 -2.51634e+03 -2.58836e+05 6.50552e+02 -1.44634e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45100e+04 -9.01239e+04 1.34924e+05 2.91769e+02 -3.06346e+01 Constr. rmsd 3.00582e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5881999 vol min/aver 0.274! load imb.: force 21.0% pme mesh/force 1.043 Step Time 5882000 11764.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54204e+03 2.46087e+04 1.79994e+04 1.98980e+02 3.47154e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55459e+04 -2.06499e+03 -2.58115e+05 6.73815e+02 -1.43140e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63452e+04 -8.67946e+04 1.35038e+05 3.01592e+02 3.06257e+02 Constr. rmsd 3.06600e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5882999 vol min/aver 0.320! load imb.: force 12.1% pme mesh/force 1.069 Step Time 5883000 11766.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41303e+03 2.44680e+04 1.81611e+04 1.95792e+02 3.41735e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.52241e+04 -2.56967e+03 -2.57949e+05 6.40379e+02 -1.43999e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61103e+04 -8.78890e+04 1.34946e+05 3.00335e+02 -2.20124e+02 Constr. rmsd 3.02742e-06 DD step 5883999 vol min/aver 0.313 load imb.: force 20.3% pme mesh/force 1.007 Step Time 5884000 11768.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36022e+03 2.44691e+04 1.79461e+04 1.78695e+02 3.37867e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55380e+04 -2.84377e+03 -2.57189e+05 6.28628e+02 -1.43534e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53544e+04 -8.81795e+04 1.34978e+05 2.96288e+02 -1.01610e+02 Constr. rmsd 3.07222e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 5884999 vol min/aver 0.335! load imb.: force 19.1% pme mesh/force 1.042 Step Time 5885000 11770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49150e+03 2.46165e+04 1.78577e+04 1.78954e+02 3.45352e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57818e+04 -2.29054e+03 -2.58011e+05 6.60649e+02 -1.43261e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49999e+04 -8.82609e+04 1.35019e+05 2.94391e+02 1.52923e+02 Constr. rmsd 3.05459e-06 DD step 5885999 vol min/aver 0.334 load imb.: force 17.5% pme mesh/force 1.057 Step Time 5886000 11772.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50609e+03 2.42188e+04 1.80846e+04 1.94559e+02 3.51083e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56522e+04 -2.61397e+03 -2.57957e+05 5.90282e+02 -1.43814e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52307e+04 -8.85832e+04 1.35231e+05 2.95626e+02 7.46162e+01 Constr. rmsd 3.00732e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5886999 vol min/aver 0.332! load imb.: force 20.5% pme mesh/force 1.023 Step Time 5887000 11774.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40389e+03 2.43078e+04 1.81283e+04 1.75967e+02 3.60066e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56640e+04 -1.57820e+03 -2.59175e+05 6.07879e+02 -1.43865e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48981e+04 -8.89670e+04 1.35177e+05 2.93846e+02 8.47196e+01 Constr. rmsd 3.10128e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5887999 vol min/aver 0.305! load imb.: force 29.9% pme mesh/force 0.999 Step Time 5888000 11776.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46218e+03 2.37993e+04 1.81496e+04 1.85858e+02 3.49802e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55084e+04 -2.38789e+03 -2.58245e+05 6.51298e+02 -1.44378e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50732e+04 -8.93047e+04 1.35202e+05 2.94784e+02 -1.50465e+02 Constr. rmsd 3.00635e-06 DD step 5888999 vol min/aver 0.336 load imb.: force 15.3% pme mesh/force 1.097 Step Time 5889000 11778.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61009e+03 2.40641e+04 1.80689e+04 1.73734e+02 3.51334e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55690e+04 -2.19433e+03 -2.58899e+05 6.52774e+02 -1.44441e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55951e+04 -8.88460e+04 1.35226e+05 2.97577e+02 -2.23279e+01 Constr. rmsd 3.05739e-06 DD step 5889999 vol min/aver 0.299 load imb.: force 15.1% pme mesh/force 1.034 Step Time 5890000 11780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42722e+03 2.45144e+04 1.79082e+04 1.78980e+02 3.34378e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54590e+04 -2.35442e+03 -2.58199e+05 6.48114e+02 -1.44074e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53157e+04 -8.87585e+04 1.35302e+05 2.96082e+02 -2.61612e+02 Constr. rmsd 3.00521e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5890999 vol min/aver 0.297! load imb.: force 22.6% pme mesh/force 1.003 Step Time 5891000 11782.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53311e+03 2.41150e+04 1.78604e+04 1.72297e+02 3.40938e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56538e+04 -2.38381e+03 -2.58941e+05 6.32029e+02 -1.44948e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54096e+04 -8.95388e+04 1.35331e+05 2.96584e+02 4.98688e-01 Constr. rmsd 3.06246e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5891999 vol min/aver 0.330! load imb.: force 18.8% pme mesh/force 1.054 Step Time 5892000 11784.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58158e+03 2.44935e+04 1.80987e+04 1.91007e+02 3.41333e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54783e+04 -2.34181e+03 -2.58353e+05 6.29874e+02 -1.43808e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58425e+04 -8.79658e+04 1.35463e+05 2.98901e+02 -7.49709e+01 Constr. rmsd 3.01670e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5892999 vol min/aver 0.324! load imb.: force 12.0% pme mesh/force 1.092 Step Time 5893000 11786.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64967e+03 2.48903e+04 1.79162e+04 1.86909e+02 3.40375e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54391e+04 -2.64849e+03 -2.57156e+05 6.14403e+02 -1.42704e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56790e+04 -8.70253e+04 1.35345e+05 2.98026e+02 -2.61243e+02 Constr. rmsd 2.98325e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5893999 vol min/aver 0.301! load imb.: force 24.4% pme mesh/force 0.996 Step Time 5894000 11788.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53055e+03 2.42396e+04 1.79242e+04 2.07492e+02 3.48529e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59153e+04 -2.03244e+03 -2.58439e+05 6.07810e+02 -1.43561e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52726e+04 -8.82886e+04 1.35356e+05 2.95851e+02 6.45417e+01 Constr. rmsd 3.01887e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5894999 vol min/aver 0.353! load imb.: force 14.9% pme mesh/force 1.126 Step Time 5895000 11790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53146e+03 2.47077e+04 1.79960e+04 2.35723e+02 3.37875e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54517e+04 -2.31196e+03 -2.58776e+05 6.66911e+02 -1.44119e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50881e+04 -8.90312e+04 1.35499e+05 2.94863e+02 -1.48903e+02 Constr. rmsd 2.93702e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5895999 vol min/aver 0.329! load imb.: force 19.8% pme mesh/force 1.037 Step Time 5896000 11792.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45197e+03 2.40476e+04 1.80228e+04 1.68980e+02 3.46900e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60684e+04 -2.91167e+03 -2.58725e+05 6.01461e+02 -1.44806e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54514e+04 -8.93548e+04 1.35499e+05 2.96808e+02 -5.70707e+01 Constr. rmsd 3.02858e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5896999 vol min/aver 0.332! load imb.: force 12.9% pme mesh/force 1.120 Step Time 5897000 11794.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52662e+03 2.42435e+04 1.80398e+04 1.76964e+02 3.53024e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58797e+04 -2.43533e+03 -2.58352e+05 6.40902e+02 -1.43749e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50065e+04 -8.87428e+04 1.35587e+05 2.94426e+02 3.96078e+02 Constr. rmsd 2.99082e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5897999 vol min/aver 0.329! load imb.: force 26.4% pme mesh/force 0.983 Step Time 5898000 11796.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69191e+03 2.43051e+04 1.78401e+04 1.79716e+02 3.39111e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56083e+04 -1.92660e+03 -2.59155e+05 6.13209e+02 -1.44453e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61859e+04 -8.82666e+04 1.35639e+05 3.00739e+02 1.12940e+02 Constr. rmsd 3.18810e-06 DD step 5898999 vol min/aver 0.350 load imb.: force 16.0% pme mesh/force 1.108 Step Time 5899000 11798.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49005e+03 2.45506e+04 1.77659e+04 1.90610e+02 3.34534e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58016e+04 -1.48702e+03 -2.59827e+05 6.25390e+02 -1.44544e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57099e+04 -8.88341e+04 1.35778e+05 2.98192e+02 8.73116e+01 Constr. rmsd 2.85528e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5899999 vol min/aver 0.339! load imb.: force 21.5% pme mesh/force 1.079 Step Time 5900000 11800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68207e+03 2.43703e+04 1.79225e+04 1.73872e+02 3.56727e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60532e+04 -2.76320e+03 -2.59388e+05 5.96129e+02 -1.44786e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54277e+04 -8.93582e+04 1.35899e+05 2.96681e+02 3.73447e+02 Constr. rmsd 2.93144e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 5900999 vol min/aver 0.354! load imb.: force 12.3% pme mesh/force 1.159 Step Time 5901000 11802.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48861e+03 2.44002e+04 1.80425e+04 1.90654e+02 3.45213e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57919e+04 -2.20036e+03 -2.58967e+05 6.40651e+02 -1.44161e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54507e+04 -8.87101e+04 1.35900e+05 2.96804e+02 3.96736e+02 Constr. rmsd 3.06561e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5901999 vol min/aver 0.340! load imb.: force 20.5% pme mesh/force 1.015 Step Time 5902000 11804.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60112e+03 2.47059e+04 1.81119e+04 1.88513e+02 3.39477e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57731e+04 -2.89532e+03 -2.57993e+05 5.82452e+02 -1.43531e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52984e+04 -8.82322e+04 1.35950e+05 2.95989e+02 1.27894e+02 Constr. rmsd 2.91611e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5902999 vol min/aver 0.360! load imb.: force 14.2% pme mesh/force 1.097 Step Time 5903000 11806.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44895e+03 2.49640e+04 1.80033e+04 1.65190e+02 3.48434e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57141e+04 -2.05555e+03 -2.59031e+05 6.48615e+02 -1.43658e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54974e+04 -8.81602e+04 1.36071e+05 2.97054e+02 8.66997e+02 Constr. rmsd 3.00658e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5903999 vol min/aver 0.330! load imb.: force 24.4% pme mesh/force 0.991 Step Time 5904000 11808.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47435e+03 2.48456e+04 1.79963e+04 2.08935e+02 3.39596e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58066e+04 -2.20278e+03 -2.59027e+05 5.98681e+02 -1.43904e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51950e+04 -8.87085e+04 1.35983e+05 2.95435e+02 1.26591e+02 Constr. rmsd 3.06271e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5904999 vol min/aver 0.334! load imb.: force 10.6% pme mesh/force 1.127 Step Time 5905000 11810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41113e+03 2.42485e+04 1.79238e+04 1.78264e+02 3.44965e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57462e+04 -2.75149e+03 -2.58275e+05 6.52395e+02 -1.44416e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55797e+04 -8.88364e+04 1.35995e+05 2.97494e+02 -2.20059e+02 Constr. rmsd 2.99419e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5905999 vol min/aver 0.330! load imb.: force 9.7% pme mesh/force 1.128 Step Time 5906000 11812.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43378e+03 2.38789e+04 1.80985e+04 1.77284e+02 3.48664e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60841e+04 -1.90367e+03 -2.59630e+05 6.21754e+02 -1.44753e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52937e+04 -8.94588e+04 1.36069e+05 2.95964e+02 -1.51446e+02 Constr. rmsd 3.22721e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5906999 vol min/aver 0.338! load imb.: force 13.0% pme mesh/force 1.091 Step Time 5907000 11814.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42625e+03 2.44740e+04 1.80764e+04 1.47579e+02 3.40597e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58491e+04 -2.05553e+03 -2.59531e+05 6.01514e+02 -1.44605e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50462e+04 -8.95590e+04 1.36149e+05 2.94639e+02 2.86727e+02 Constr. rmsd 3.02022e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5907999 vol min/aver 0.382! load imb.: force 21.1% pme mesh/force 1.030 Step Time 5908000 11816.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36748e+03 2.44334e+04 1.79304e+04 1.44319e+02 3.49332e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60177e+04 -2.30157e+03 -2.58769e+05 5.80794e+02 -1.44103e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53977e+04 -8.87049e+04 1.36160e+05 2.96521e+02 2.38512e+02 Constr. rmsd 2.95198e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5908999 vol min/aver 0.371! load imb.: force 14.2% pme mesh/force 1.087 Step Time 5909000 11818.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36960e+03 2.45288e+04 1.80434e+04 1.60423e+02 3.49328e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56265e+04 -2.61428e+03 -2.57964e+05 6.25948e+02 -1.43731e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52632e+04 -8.84675e+04 1.36066e+05 2.95800e+02 -1.13573e+02 Constr. rmsd 2.99459e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5909999 vol min/aver 0.345! load imb.: force 8.9% pme mesh/force 1.143 Step Time 5910000 11820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47665e+03 2.44087e+04 1.81142e+04 1.91763e+02 3.41504e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57739e+04 -2.30804e+03 -2.58396e+05 6.46207e+02 -1.43677e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57459e+04 -8.79312e+04 1.35894e+05 2.98384e+02 -3.68546e+02 Constr. rmsd 3.03989e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5910999 vol min/aver 0.325! load imb.: force 12.9% pme mesh/force 1.138 Step Time 5911000 11822.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38782e+03 2.43423e+04 1.78706e+04 1.73967e+02 3.51998e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59478e+04 -1.82907e+03 -2.59419e+05 6.44641e+02 -1.44361e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50530e+04 -8.93078e+04 1.36000e+05 2.94675e+02 -3.20557e+02 Constr. rmsd 2.85107e-06 DD step 5911999 vol min/aver 0.315 load imb.: force 20.7% pme mesh/force 1.049 Step Time 5912000 11824.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49389e+03 2.42587e+04 1.80292e+04 1.73938e+02 3.49094e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59040e+04 -1.89808e+03 -2.59642e+05 6.14780e+02 -1.44575e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47841e+04 -8.97910e+04 1.36033e+05 2.93236e+02 9.70586e+01 Constr. rmsd 2.88947e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5912999 vol min/aver 0.316! load imb.: force 11.8% pme mesh/force 1.083 Step Time 5913000 11826.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48434e+03 2.42022e+04 1.80233e+04 2.13459e+02 3.44602e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57681e+04 -2.29335e+03 -2.58185e+05 6.47531e+02 -1.43694e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48676e+04 -8.88261e+04 1.36071e+05 2.93683e+02 -2.82492e+02 Constr. rmsd 3.04856e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5913999 vol min/aver 0.329! load imb.: force 27.0% pme mesh/force 1.046 Step Time 5914000 11828.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39019e+03 2.42790e+04 1.79396e+04 1.99158e+02 3.43760e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58107e+04 -2.28882e+03 -2.58713e+05 6.12407e+02 -1.44333e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56422e+04 -8.86905e+04 1.36155e+05 2.97829e+02 5.91136e+02 Constr. rmsd 3.00212e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5914999 vol min/aver 0.304! load imb.: force 18.7% pme mesh/force 1.048 Step Time 5915000 11830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45150e+03 2.43374e+04 1.80235e+04 1.62045e+02 3.44210e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55558e+04 -2.04379e+03 -2.58858e+05 6.30490e+02 -1.44299e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47122e+04 -8.95869e+04 1.36267e+05 2.92851e+02 1.13090e+02 Constr. rmsd 2.96895e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5915999 vol min/aver 0.319! load imb.: force 16.0% pme mesh/force 1.077 Step Time 5916000 11832.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48594e+03 2.43954e+04 1.81943e+04 2.02202e+02 3.49614e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54725e+04 -2.29343e+03 -2.58776e+05 6.21948e+02 -1.44201e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51230e+04 -8.90777e+04 1.36267e+05 2.95050e+02 -1.96777e+02 Constr. rmsd 3.09732e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5916999 vol min/aver 0.322! load imb.: force 11.2% pme mesh/force 1.144 Step Time 5917000 11834.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46808e+03 2.43666e+04 1.79580e+04 1.77439e+02 3.39824e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55420e+04 -2.44352e+03 -2.59221e+05 6.20702e+02 -1.45134e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54094e+04 -8.97242e+04 1.36386e+05 2.96583e+02 -4.98083e+02 Constr. rmsd 2.91067e-06 DD step 5917999 vol min/aver 0.324 load imb.: force 10.5% pme mesh/force 1.150 Step Time 5918000 11836.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59039e+03 2.43050e+04 1.79205e+04 1.86408e+02 3.40985e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54687e+04 -2.15325e+03 -2.58266e+05 6.25682e+02 -1.43912e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48300e+04 -8.90824e+04 1.36426e+05 2.93482e+02 -4.05703e+02 Constr. rmsd 2.87453e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5918999 vol min/aver 0.335! load imb.: force 26.5% pme mesh/force 0.996 Step Time 5919000 11838.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46140e+03 2.46023e+04 1.79481e+04 1.56458e+02 3.54569e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56855e+04 -2.46556e+03 -2.58497e+05 6.21345e+02 -1.43942e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53972e+04 -8.85447e+04 1.36466e+05 2.96518e+02 1.70751e+01 Constr. rmsd 2.84658e-06 DD step 5919999 vol min/aver 0.353 load imb.: force 17.2% pme mesh/force 1.072 Step Time 5920000 11840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42105e+03 2.42898e+04 1.83152e+04 1.78946e+02 3.49679e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56779e+04 -2.04504e+03 -2.58560e+05 6.27781e+02 -1.43597e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55175e+04 -8.80796e+04 1.36552e+05 2.97162e+02 5.95898e+02 Constr. rmsd 2.93410e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5920999 vol min/aver 0.339! load imb.: force 19.0% pme mesh/force 1.058 Step Time 5921000 11842.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43400e+03 2.43497e+04 1.80369e+04 1.72913e+02 3.48067e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58657e+04 -2.00752e+03 -2.59205e+05 6.13417e+02 -1.44259e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50804e+04 -8.91786e+04 1.36668e+05 2.94822e+02 5.77470e+02 Constr. rmsd 3.12478e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 5921999 vol min/aver 0.363! load imb.: force 13.2% pme mesh/force 1.077 Step Time 5922000 11844.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53288e+03 2.44856e+04 1.79058e+04 1.76160e+02 3.43639e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56191e+04 -3.16593e+03 -2.57754e+05 6.09232e+02 -1.44155e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47726e+04 -8.93821e+04 1.36702e+05 2.93175e+02 -2.60929e+02 Constr. rmsd 2.95664e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 5922999 vol min/aver 0.300! load imb.: force 12.0% pme mesh/force 1.241 Step Time 5923000 11846.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40954e+03 2.44496e+04 1.78817e+04 1.54137e+02 3.34638e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57034e+04 -2.40334e+03 -2.59267e+05 6.42389e+02 -1.45083e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51564e+04 -8.99268e+04 1.36677e+05 2.95229e+02 -2.35248e+02 Constr. rmsd 3.05676e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5923999 vol min/aver 0.297! load imb.: force 19.2% pme mesh/force 1.005 Step Time 5924000 11848.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44499e+03 2.44341e+04 1.77603e+04 1.71808e+02 3.41097e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56911e+04 -1.85445e+03 -2.59531e+05 6.28435e+02 -1.44844e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55963e+04 -8.92473e+04 1.36804e+05 2.97583e+02 8.60683e+01 Constr. rmsd 3.07795e-06 DD step 5924999 vol min/aver 0.288 load imb.: force 23.6% pme mesh/force 1.078 Step Time 5925000 11850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29090e+03 2.48251e+04 1.79690e+04 2.29986e+02 3.52627e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56499e+04 -2.49283e+03 -2.58281e+05 6.21260e+02 -1.43662e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54749e+04 -8.81866e+04 1.36684e+05 2.96934e+02 3.66641e+02 Constr. rmsd 3.01243e-06 DD step 5925999 vol min/aver 0.314 load imb.: force 17.5% pme mesh/force 1.098 Step Time 5926000 11852.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50223e+03 2.45647e+04 1.78809e+04 1.68595e+02 3.38959e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54851e+04 -2.16748e+03 -2.59025e+05 6.09946e+02 -1.44592e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45134e+04 -9.00784e+04 1.36866e+05 2.91787e+02 -1.76158e+02 Constr. rmsd 2.94565e-06 DD step 5926999 vol min/aver 0.286 load imb.: force 9.8% pme mesh/force 1.213 Step Time 5927000 11854.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30449e+03 2.46061e+04 1.78417e+04 1.99786e+02 3.37249e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56676e+04 -3.12250e+03 -2.58775e+05 6.19341e+02 -1.45286e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49268e+04 -9.03590e+04 1.37051e+05 2.94000e+02 -6.01654e+01 Constr. rmsd 3.01611e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5927999 vol min/aver 0.292! load imb.: force 13.0% pme mesh/force 1.130 Step Time 5928000 11856.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39444e+03 2.43363e+04 1.78462e+04 1.95936e+02 3.47341e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56417e+04 -2.95943e+03 -2.58402e+05 6.11740e+02 -1.44861e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49238e+04 -8.99373e+04 1.37040e+05 2.93984e+02 -1.32048e+02 Constr. rmsd 2.97882e-06 DD step 5928999 vol min/aver 0.301 load imb.: force 13.6% pme mesh/force 1.080 Step Time 5929000 11858.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30368e+03 2.46672e+04 1.78962e+04 1.93034e+02 3.36173e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55467e+04 -2.61051e+03 -2.57813e+05 6.18817e+02 -1.43836e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50876e+04 -8.87486e+04 1.36963e+05 2.94860e+02 -1.03394e+02 Constr. rmsd 3.09978e-06 DD step 5929999 vol min/aver 0.311 load imb.: force 9.2% pme mesh/force 1.164 Step Time 5930000 11860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38034e+03 2.45376e+04 1.79542e+04 1.84178e+02 3.43449e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56251e+04 -2.86332e+03 -2.58254e+05 6.48398e+02 -1.44353e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51828e+04 -8.91700e+04 1.37087e+05 2.95370e+02 -3.86247e+02 Constr. rmsd 3.07348e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5930999 vol min/aver 0.315! load imb.: force 11.2% pme mesh/force 1.070 Step Time 5931000 11862.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52278e+03 2.43300e+04 1.77974e+04 2.01457e+02 3.44651e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58086e+04 -2.29218e+03 -2.58370e+05 6.31731e+02 -1.43923e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55282e+04 -8.83952e+04 1.36937e+05 2.97219e+02 1.22219e+02 Constr. rmsd 2.92870e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5931999 vol min/aver 0.302! load imb.: force 11.6% pme mesh/force 1.161 Step Time 5932000 11864.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59157e+03 2.43918e+04 1.77385e+04 2.00532e+02 3.36549e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57463e+04 -2.90598e+03 -2.58225e+05 6.17276e+02 -1.44480e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55494e+04 -8.89302e+04 1.36951e+05 2.97332e+02 -6.28242e+02 Constr. rmsd 2.95280e-06 DD step 5932999 vol min/aver 0.295 load imb.: force 9.5% pme mesh/force 1.121 Step Time 5933000 11866.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55220e+03 2.39553e+04 1.78015e+04 2.00533e+02 3.48737e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59305e+04 -2.79253e+03 -2.58504e+05 6.21668e+02 -1.44747e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58694e+04 -8.88781e+04 1.37126e+05 2.99045e+02 -3.19907e+01 Constr. rmsd 3.11295e-06 DD step 5933999 vol min/aver 0.309 load imb.: force 10.3% pme mesh/force 1.105 Step Time 5934000 11868.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37958e+03 2.39068e+04 1.79615e+04 1.67662e+02 3.51495e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59767e+04 -2.91244e+03 -2.58472e+05 5.97062e+02 -1.44881e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48035e+04 -9.00770e+04 1.37091e+05 2.93340e+02 1.18108e+01 Constr. rmsd 2.92085e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5934999 vol min/aver 0.300! load imb.: force 21.8% pme mesh/force 1.047 Step Time 5935000 11870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43245e+03 2.41386e+04 1.79081e+04 1.93563e+02 3.36201e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57905e+04 -2.87292e+03 -2.58208e+05 6.22100e+02 -1.44634e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57122e+04 -8.89214e+04 1.37241e+05 2.98204e+02 -3.40145e+02 Constr. rmsd 3.04748e-06 DD step 5935999 vol min/aver 0.304 load imb.: force 9.6% pme mesh/force 1.063 Step Time 5936000 11872.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48832e+03 2.46608e+04 1.78960e+04 1.81987e+02 3.46591e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57237e+04 -2.27344e+03 -2.58552e+05 6.21881e+02 -1.43787e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53360e+04 -8.84508e+04 1.37405e+05 2.96190e+02 2.70863e+02 Constr. rmsd 2.96863e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5936999 vol min/aver 0.316! load imb.: force 14.1% pme mesh/force 1.126 Step Time 5937000 11874.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34648e+03 2.47640e+04 1.78621e+04 2.12025e+02 3.22199e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56750e+04 -2.40909e+03 -2.58285e+05 6.28943e+02 -1.43983e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55295e+04 -8.84539e+04 1.37278e+05 2.97226e+02 -1.31095e+02 Constr. rmsd 3.29782e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 5937999 vol min/aver 0.311! load imb.: force 12.2% pme mesh/force 1.094 Step Time 5938000 11876.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47727e+03 2.43523e+04 1.79126e+04 1.44239e+02 3.37193e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58309e+04 -2.86847e+03 -2.58461e+05 6.49480e+02 -1.44591e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59492e+04 -8.86418e+04 1.37251e+05 2.99472e+02 -3.88152e+02 Constr. rmsd 2.94536e-06 DD step 5938999 vol min/aver 0.310 load imb.: force 9.0% pme mesh/force 1.145 Step Time 5939000 11878.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41862e+03 2.48179e+04 1.81101e+04 1.99807e+02 3.48738e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60733e+04 -2.67793e+03 -2.58642e+05 6.15336e+02 -1.43597e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62509e+04 -8.73465e+04 1.37279e+05 3.01087e+02 1.65867e+02 Constr. rmsd 2.94116e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5939999 vol min/aver 0.318! load imb.: force 13.0% pme mesh/force 1.117 Step Time 5940000 11880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56071e+03 2.42399e+04 1.79019e+04 2.05120e+02 3.39739e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57067e+04 -2.16667e+03 -2.58515e+05 6.38395e+02 -1.44032e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52952e+04 -8.87368e+04 1.37292e+05 2.95972e+02 -1.15150e+02 Constr. rmsd 3.06086e-06 DD step 5940999 vol min/aver 0.313 load imb.: force 8.3% pme mesh/force 1.119 Step Time 5941000 11882.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50600e+03 2.41765e+04 1.77817e+04 1.67633e+02 3.44568e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58145e+04 -2.71830e+03 -2.58384e+05 6.48993e+02 -1.44561e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51894e+04 -8.93716e+04 1.37384e+05 2.95405e+02 2.52055e+02 Constr. rmsd 3.08706e-06 DD step 5941999 vol min/aver 0.325 load imb.: force 11.1% pme mesh/force 1.109 Step Time 5942000 11884.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53998e+03 2.45060e+04 1.79535e+04 1.94411e+02 3.41489e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56873e+04 -2.64492e+03 -2.58512e+05 6.53578e+02 -1.44208e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50893e+04 -8.91182e+04 1.37387e+05 2.94869e+02 -5.14494e+02 Constr. rmsd 3.02711e-06 DD step 5942999 vol min/aver 0.284 load imb.: force 10.7% pme mesh/force 1.200 Step Time 5943000 11886.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42147e+03 2.44583e+04 1.79422e+04 1.51602e+02 3.42477e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59051e+04 -2.19214e+03 -2.58575e+05 6.03563e+02 -1.43861e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56260e+04 -8.82347e+04 1.37332e+05 2.97742e+02 2.38655e+02 Constr. rmsd 3.00612e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5943999 vol min/aver 0.292! load imb.: force 9.0% pme mesh/force 1.165 Step Time 5944000 11888.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50323e+03 2.46153e+04 1.79222e+04 1.90694e+02 3.39531e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58128e+04 -2.14176e+03 -2.58890e+05 5.99426e+02 -1.43993e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58029e+04 -8.81900e+04 1.37395e+05 2.98689e+02 -6.32718e+01 Constr. rmsd 3.04100e-06 DD step 5944999 vol min/aver 0.278 load imb.: force 11.0% pme mesh/force 1.140 Step Time 5945000 11890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54902e+03 2.45250e+04 1.78353e+04 1.77191e+02 3.45733e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57535e+04 -2.48222e+03 -2.57970e+05 6.09786e+02 -1.43545e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57692e+04 -8.77760e+04 1.37384e+05 2.98509e+02 1.49609e+02 Constr. rmsd 3.04732e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5945999 vol min/aver 0.272! load imb.: force 10.3% pme mesh/force 1.217 Step Time 5946000 11892.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56401e+03 2.39427e+04 1.78571e+04 1.83716e+02 3.47658e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57166e+04 -2.43051e+03 -2.58910e+05 6.19084e+02 -1.44981e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49034e+04 -9.00776e+04 1.37501e+05 2.93875e+02 -1.53711e+02 Constr. rmsd 3.00576e-06 DD step 5946999 vol min/aver 0.292 load imb.: force 8.5% pme mesh/force 1.174 Step Time 5947000 11894.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40046e+03 2.46235e+04 1.78880e+04 1.59825e+02 3.31156e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55785e+04 -2.01984e+03 -2.59308e+05 6.34305e+02 -1.44731e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51429e+04 -8.95885e+04 1.37673e+05 2.95156e+02 1.21087e+02 Constr. rmsd 3.09893e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5947999 vol min/aver 0.285! load imb.: force 8.1% pme mesh/force 1.120 Step Time 5948000 11896.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41156e+03 2.42410e+04 1.78976e+04 1.99347e+02 3.39699e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57031e+04 -1.98491e+03 -2.59389e+05 6.48653e+02 -1.44876e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52104e+04 -8.96655e+04 1.37645e+05 2.95518e+02 -5.23849e+01 Constr. rmsd 3.15170e-06 DD step 5948999 vol min/aver 0.298 load imb.: force 9.8% pme mesh/force 1.116 Step Time 5949000 11898.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48498e+03 2.44790e+04 1.79279e+04 1.88217e+02 3.52886e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58546e+04 -2.41635e+03 -2.58343e+05 6.26620e+02 -1.43670e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57222e+04 -8.79473e+04 1.37618e+05 2.98257e+02 1.96004e+02 Constr. rmsd 3.00946e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5949999 vol min/aver 0.315! load imb.: force 10.6% pme mesh/force 1.162 Step Time 5950000 11900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53537e+03 2.43832e+04 1.80232e+04 1.78926e+02 3.47755e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58386e+04 -2.39732e+03 -2.58726e+05 6.62188e+02 -1.44025e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55055e+04 -8.85193e+04 1.37648e+05 2.97097e+02 8.35117e+01 Constr. rmsd 3.18094e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5950999 vol min/aver 0.313! load imb.: force 10.7% pme mesh/force 1.151 Step Time 5951000 11902.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49378e+03 2.43906e+04 1.81018e+04 1.79664e+02 3.42588e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60447e+04 -2.11726e+03 -2.59354e+05 6.20845e+02 -1.44214e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58305e+04 -8.83833e+04 1.37777e+05 2.98837e+02 1.62188e+02 Constr. rmsd 3.05067e-06 DD step 5951999 vol min/aver 0.333 load imb.: force 9.2% pme mesh/force 1.117 Step Time 5952000 11904.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48985e+03 2.42529e+04 1.80652e+04 1.96792e+02 3.53041e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58559e+04 -2.32585e+03 -2.58982e+05 6.49987e+02 -1.44267e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54410e+04 -8.88259e+04 1.37791e+05 2.96752e+02 2.84531e+02 Constr. rmsd 3.02762e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5952999 vol min/aver 0.316! load imb.: force 7.6% pme mesh/force 1.141 Step Time 5953000 11906.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59662e+03 2.45466e+04 1.80767e+04 1.82919e+02 3.38356e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59082e+04 -2.15002e+03 -2.58367e+05 6.52754e+02 -1.43170e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53366e+04 -8.78331e+04 1.37822e+05 2.96193e+02 1.03504e+02 Constr. rmsd 2.99427e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5953999 vol min/aver 0.314! load imb.: force 8.5% pme mesh/force 1.123 Step Time 5954000 11908.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55692e+03 2.44034e+04 1.79412e+04 1.50774e+02 3.38279e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61279e+04 -2.05495e+03 -2.58815e+05 6.70755e+02 -1.43636e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51573e+04 -8.84787e+04 1.37837e+05 2.95233e+02 4.60269e+02 Constr. rmsd 3.02042e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5954999 vol min/aver 0.329! load imb.: force 11.7% pme mesh/force 1.128 Step Time 5955000 11910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56967e+03 2.43639e+04 1.79139e+04 1.86819e+02 3.48773e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58550e+04 -2.57146e+03 -2.58550e+05 6.34150e+02 -1.44110e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49383e+04 -8.91715e+04 1.37968e+05 2.94061e+02 3.33329e+02 Constr. rmsd 3.02447e-06 DD step 5955999 vol min/aver 0.319 load imb.: force 9.5% pme mesh/force 1.160 Step Time 5956000 11912.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52203e+03 2.43018e+04 1.77815e+04 1.90399e+02 3.45328e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60617e+04 -1.51915e+03 -2.59857e+05 6.69877e+02 -1.44396e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54180e+04 -8.89781e+04 1.37910e+05 2.96629e+02 3.59347e+02 Constr. rmsd 3.04289e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5956999 vol min/aver 0.304! load imb.: force 10.1% pme mesh/force 1.172 Step Time 5957000 11914.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53622e+03 2.47262e+04 1.77700e+04 2.08054e+02 3.35732e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59353e+04 -2.13108e+03 -2.58347e+05 6.34574e+02 -1.43310e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62059e+04 -8.71043e+04 1.37958e+05 3.00846e+02 1.69057e+02 Constr. rmsd 3.00847e-06 DD step 5957999 vol min/aver 0.326 load imb.: force 10.3% pme mesh/force 1.138 Step Time 5958000 11916.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64178e+03 2.47589e+04 1.78787e+04 1.83338e+02 3.36289e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60275e+04 -2.48201e+03 -2.59003e+05 6.80394e+02 -1.43951e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55883e+04 -8.83629e+04 1.38053e+05 2.97540e+02 -1.04915e+02 Constr. rmsd 3.03168e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5958999 vol min/aver 0.309! load imb.: force 10.8% pme mesh/force 1.105 Step Time 5959000 11918.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51850e+03 2.43211e+04 1.79121e+04 2.20033e+02 3.41679e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59287e+04 -2.57110e+03 -2.58535e+05 6.28299e+02 -1.44161e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52991e+04 -8.88619e+04 1.38003e+05 2.95993e+02 -2.26096e+02 Constr. rmsd 3.00836e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5959999 vol min/aver 0.324! load imb.: force 8.9% pme mesh/force 1.145 Step Time 5960000 11920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46696e+03 2.48638e+04 1.79589e+04 1.82935e+02 3.48985e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59002e+04 -2.61343e+03 -2.57747e+05 6.88417e+02 -1.42810e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59214e+04 -8.68882e+04 1.38025e+05 2.99323e+02 1.33145e+02 Constr. rmsd 3.05368e-06 DD step 5960999 vol min/aver 0.320 load imb.: force 9.7% pme mesh/force 1.163 Step Time 5961000 11922.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39162e+03 2.43814e+04 1.77910e+04 2.18757e+02 3.42488e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59854e+04 -1.51298e+03 -2.59591e+05 5.98760e+02 -1.44312e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53997e+04 -8.89125e+04 1.38109e+05 2.96531e+02 2.05173e+02 Constr. rmsd 2.99440e-06 DD step 5961999 vol min/aver 0.325 load imb.: force 10.0% pme mesh/force 1.133 Step Time 5962000 11924.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35712e+03 2.43661e+04 1.79293e+04 1.83360e+02 3.48955e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62228e+04 -1.86158e+03 -2.59517e+05 6.68365e+02 -1.44162e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51897e+04 -8.89727e+04 1.38234e+05 2.95407e+02 2.79600e+02 Constr. rmsd 3.04158e-06 DD step 5962999 vol min/aver 0.315 load imb.: force 10.6% pme mesh/force 1.147 Step Time 5963000 11926.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55525e+03 2.46460e+04 1.78479e+04 2.06835e+02 3.42858e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57255e+04 -2.19239e+03 -2.58891e+05 6.59226e+02 -1.44014e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52533e+04 -8.87610e+04 1.38368e+05 2.95747e+02 4.79156e+02 Constr. rmsd 2.92079e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5963999 vol min/aver 0.304! load imb.: force 11.6% pme mesh/force 1.096 Step Time 5964000 11928.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41640e+03 2.47652e+04 1.80620e+04 1.83582e+02 3.36738e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57176e+04 -3.03462e+03 -2.57766e+05 5.94464e+02 -1.43694e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57274e+04 -8.79665e+04 1.38349e+05 2.98285e+02 2.37098e+02 Constr. rmsd 2.99404e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5964999 vol min/aver 0.284! load imb.: force 13.1% pme mesh/force 1.097 Step Time 5965000 11930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47433e+03 2.44909e+04 1.78074e+04 1.98926e+02 3.43665e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58961e+04 -2.11485e+03 -2.59613e+05 6.40450e+02 -1.44783e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53564e+04 -8.94264e+04 1.38392e+05 2.96300e+02 6.15294e+02 Constr. rmsd 2.99290e-06 DD step 5965999 vol min/aver 0.295 load imb.: force 10.7% pme mesh/force 1.113 Step Time 5966000 11932.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24052e+03 2.46547e+04 1.82087e+04 1.73279e+02 3.40674e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57095e+04 -2.23867e+03 -2.58960e+05 6.43528e+02 -1.44161e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50253e+04 -8.91362e+04 1.38316e+05 2.94527e+02 1.29732e+02 Constr. rmsd 3.13780e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5966999 vol min/aver 0.284! load imb.: force 9.2% pme mesh/force 1.131 Step Time 5967000 11934.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39864e+03 2.41971e+04 1.80617e+04 1.63694e+02 3.28404e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56259e+04 -2.30114e+03 -2.58601e+05 6.22448e+02 -1.44549e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56812e+04 -8.88677e+04 1.38412e+05 2.98038e+02 -8.35041e+01 Constr. rmsd 3.16792e-06 DD step 5967999 vol min/aver 0.284 load imb.: force 10.3% pme mesh/force 1.110 Step Time 5968000 11936.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48378e+03 2.46543e+04 1.79529e+04 1.88050e+02 3.46539e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58670e+04 -2.78326e+03 -2.58826e+05 6.18818e+02 -1.44379e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55988e+04 -8.87801e+04 1.38532e+05 2.97597e+02 -8.26435e+01 Constr. rmsd 3.16869e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5968999 vol min/aver 0.281! load imb.: force 10.4% pme mesh/force 1.131 Step Time 5969000 11938.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66688e+03 2.40872e+04 1.80177e+04 1.82356e+02 3.46821e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58251e+04 -2.36361e+03 -2.59201e+05 5.90064e+02 -1.44727e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48646e+04 -8.98628e+04 1.38734e+05 2.93667e+02 1.08561e+02 Constr. rmsd 2.91842e-06 DD step 5969999 vol min/aver 0.270 load imb.: force 9.9% pme mesh/force 1.082 Step Time 5970000 11940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42523e+03 2.40781e+04 1.77719e+04 2.07204e+02 3.41807e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58699e+04 -2.53931e+03 -2.59453e+05 6.19670e+02 -1.45602e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51059e+04 -9.04960e+04 1.38733e+05 2.94958e+02 -1.23061e+02 Constr. rmsd 3.08173e-06 DD step 5970999 vol min/aver 0.292 load imb.: force 13.6% pme mesh/force 1.123 Step Time 5971000 11942.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49133e+03 2.41140e+04 1.80497e+04 2.31045e+02 3.44423e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57570e+04 -1.70860e+03 -2.60496e+05 6.10370e+02 -1.45507e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51663e+04 -9.03410e+04 1.38790e+05 2.95282e+02 7.56099e+01 Constr. rmsd 2.92857e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5971999 vol min/aver 0.303! load imb.: force 10.7% pme mesh/force 1.102 Step Time 5972000 11944.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39196e+03 2.41609e+04 1.80284e+04 1.92129e+02 3.56261e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57800e+04 -2.29807e+03 -2.59803e+05 5.86987e+02 -1.45398e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55654e+04 -8.98328e+04 1.38705e+05 2.97418e+02 4.52611e+02 Constr. rmsd 3.03916e-06 DD step 5972999 vol min/aver 0.316 load imb.: force 9.8% pme mesh/force 1.114 Step Time 5973000 11946.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54929e+03 2.37677e+04 1.79969e+04 1.94990e+02 3.42740e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59370e+04 -2.19547e+03 -2.59362e+05 6.24148e+02 -1.45060e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53727e+04 -8.96869e+04 1.38781e+05 2.96386e+02 -3.72962e+02 Constr. rmsd 3.03542e-06 DD step 5973999 vol min/aver 0.315 load imb.: force 12.6% pme mesh/force 1.143 Step Time 5974000 11948.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44602e+03 2.44949e+04 1.79127e+04 1.48699e+02 3.48608e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59328e+04 -2.15926e+03 -2.59317e+05 6.19323e+02 -1.44435e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55243e+04 -8.89111e+04 1.38712e+05 2.97198e+02 1.16743e+02 Constr. rmsd 2.96693e-06 DD step 5974999 vol min/aver 0.297 load imb.: force 8.3% pme mesh/force 1.112 Step Time 5975000 11950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30288e+03 2.41767e+04 1.80678e+04 1.51612e+02 3.42365e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59503e+04 -1.96382e+03 -2.59895e+05 5.97344e+02 -1.45188e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54404e+04 -8.97479e+04 1.38663e+05 2.96749e+02 5.52213e+02 Constr. rmsd 3.17249e-06 DD step 5975999 vol min/aver 0.274 load imb.: force 11.5% pme mesh/force 1.139 Step Time 5976000 11952.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48011e+03 2.40881e+04 1.80178e+04 1.88862e+02 3.34135e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57590e+04 -1.67879e+03 -2.59224e+05 6.09970e+02 -1.44417e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46065e+04 -8.98108e+04 1.38591e+05 2.92285e+02 -1.28479e+02 Constr. rmsd 2.89854e-06 DD step 5976999 vol min/aver 0.276 load imb.: force 11.4% pme mesh/force 1.089 Step Time 5977000 11954.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38626e+03 2.46200e+04 1.77276e+04 1.57880e+02 3.47074e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60604e+04 -2.92010e+03 -2.58890e+05 6.06012e+02 -1.44781e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52053e+04 -8.95756e+04 1.38848e+05 2.95491e+02 1.01446e+02 Constr. rmsd 3.05423e-06 DD step 5977999 vol min/aver 0.289 load imb.: force 11.5% pme mesh/force 1.112 Step Time 5978000 11956.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52095e+03 2.41661e+04 1.78861e+04 1.97862e+02 3.45699e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59434e+04 -1.93995e+03 -2.60018e+05 6.59433e+02 -1.45127e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46925e+04 -9.04348e+04 1.38811e+05 2.92746e+02 2.58848e+02 Constr. rmsd 3.01890e-06 DD step 5978999 vol min/aver 0.298 load imb.: force 10.1% pme mesh/force 1.102 Step Time 5979000 11958.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31307e+03 2.43017e+04 1.78293e+04 1.71757e+02 3.44694e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58762e+04 -2.66816e+03 -2.58799e+05 6.47631e+02 -1.44881e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50414e+04 -8.98396e+04 1.38804e+05 2.94613e+02 1.16218e+02 Constr. rmsd 3.08085e-06 DD step 5979999 vol min/aver 0.263 load imb.: force 13.8% pme mesh/force 1.113 Step Time 5980000 11960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43056e+03 2.44802e+04 1.79261e+04 1.80335e+02 3.50325e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58139e+04 -2.18729e+03 -2.59482e+05 6.62622e+02 -1.44673e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46187e+04 -9.00540e+04 1.38957e+05 2.92351e+02 3.35718e+02 Constr. rmsd 3.03150e-06 DD step 5980999 vol min/aver 0.260 load imb.: force 10.8% pme mesh/force 1.104 Step Time 5981000 11962.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45189e+03 2.39599e+04 1.79330e+04 1.94087e+02 3.47671e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58017e+04 -2.42553e+03 -2.58731e+05 6.23468e+02 -1.44716e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58158e+04 -8.89003e+04 1.38726e+05 2.98758e+02 -1.39966e+02 Constr. rmsd 3.02604e-06 DD step 5981999 vol min/aver 0.264 load imb.: force 9.1% pme mesh/force 1.087 Step Time 5982000 11964.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64861e+03 2.39608e+04 1.80870e+04 1.62855e+02 3.51794e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57375e+04 -2.83781e+03 -2.58462e+05 6.25112e+02 -1.44560e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55230e+04 -8.90366e+04 1.38857e+05 2.97191e+02 -1.02046e+02 Constr. rmsd 3.02492e-06 DD step 5982999 vol min/aver 0.286 load imb.: force 10.6% pme mesh/force 1.105 Step Time 5983000 11966.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66217e+03 2.41835e+04 1.79849e+04 1.67478e+02 3.37351e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58086e+04 -2.25909e+03 -2.59311e+05 5.91124e+02 -1.44799e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56038e+04 -8.91948e+04 1.38833e+05 2.97624e+02 -5.84144e+02 Constr. rmsd 3.00695e-06 DD step 5983999 vol min/aver 0.300 load imb.: force 12.0% pme mesh/force 1.133 Step Time 5984000 11968.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35634e+03 2.44372e+04 1.79061e+04 1.52425e+02 3.42074e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56227e+04 -1.73111e+03 -2.58722e+05 6.02092e+02 -1.43956e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53397e+04 -8.86163e+04 1.38858e+05 2.96210e+02 3.91855e+02 Constr. rmsd 3.02764e-06 DD step 5984999 vol min/aver 0.298 load imb.: force 9.4% pme mesh/force 1.118 Step Time 5985000 11970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41730e+03 2.46118e+04 1.79095e+04 2.04145e+02 3.45962e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56656e+04 -2.61402e+03 -2.58730e+05 6.53539e+02 -1.44423e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57991e+04 -8.86238e+04 1.38920e+05 2.98669e+02 6.94030e+01 Constr. rmsd 2.92315e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5985999 vol min/aver 0.290! load imb.: force 11.9% pme mesh/force 1.075 Step Time 5986000 11972.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35750e+03 2.43328e+04 1.79982e+04 1.76583e+02 3.45079e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57370e+04 -2.56487e+03 -2.57890e+05 6.61271e+02 -1.43741e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52044e+04 -8.85363e+04 1.38908e+05 2.95485e+02 6.80101e+01 Constr. rmsd 3.12536e-06 DD step 5986999 vol min/aver 0.285 load imb.: force 9.1% pme mesh/force 1.119 Step Time 5987000 11974.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65305e+03 2.44172e+04 1.81176e+04 1.58423e+02 3.50903e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57052e+04 -2.64398e+03 -2.57786e+05 6.00561e+02 -1.43269e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58108e+04 -8.74581e+04 1.38888e+05 2.98731e+02 -8.69920e+01 Constr. rmsd 3.01500e-06 DD step 5987999 vol min/aver 0.284 load imb.: force 11.5% pme mesh/force 1.080 Step Time 5988000 11976.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48229e+03 2.43433e+04 1.80191e+04 1.60399e+02 3.41723e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58113e+04 -2.45964e+03 -2.58133e+05 6.05402e+02 -1.43753e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55495e+04 -8.82038e+04 1.39046e+05 2.97333e+02 -2.55106e+02 Constr. rmsd 3.01051e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5988999 vol min/aver 0.314! load imb.: force 16.1% pme mesh/force 1.040 Step Time 5989000 11978.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43213e+03 2.43133e+04 1.81740e+04 1.94710e+02 3.46574e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57463e+04 -2.00693e+03 -2.58855e+05 6.44497e+02 -1.43891e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48577e+04 -8.90332e+04 1.39094e+05 2.93630e+02 5.35326e+01 Constr. rmsd 3.00842e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5989999 vol min/aver 0.284! load imb.: force 14.3% pme mesh/force 1.125 Step Time 5990000 11980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55755e+03 2.36847e+04 1.79729e+04 1.98040e+02 3.43381e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58509e+04 -2.53567e+03 -2.59144e+05 6.13447e+02 -1.45368e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50493e+04 -9.03187e+04 1.38999e+05 2.94655e+02 7.87036e+01 Constr. rmsd 2.95243e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5990999 vol min/aver 0.278! load imb.: force 11.0% pme mesh/force 1.146 Step Time 5991000 11982.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43786e+03 2.43654e+04 1.80415e+04 2.03543e+02 3.59505e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59752e+04 -2.91283e+03 -2.58079e+05 6.40436e+02 -1.43732e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49112e+04 -8.88213e+04 1.39076e+05 2.93916e+02 -1.56576e+02 Constr. rmsd 3.01317e-06 DD step 5991999 vol min/aver 0.287 load imb.: force 9.8% pme mesh/force 1.127 Step Time 5992000 11984.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44851e+03 2.46063e+04 1.79131e+04 1.92708e+02 3.39471e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58480e+04 -2.56183e+03 -2.58623e+05 6.03752e+02 -1.44178e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55515e+04 -8.86262e+04 1.39199e+05 2.97343e+02 -1.66550e+02 Constr. rmsd 3.01311e-06 DD step 5992999 vol min/aver 0.289 load imb.: force 11.6% pme mesh/force 1.124 Step Time 5993000 11986.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49295e+03 2.38263e+04 1.80181e+04 2.36296e+02 3.40980e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60341e+04 -2.68468e+03 -2.59067e+05 6.06560e+02 -1.45127e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49215e+04 -9.02060e+04 1.39280e+05 2.93971e+02 -3.68546e+02 Constr. rmsd 3.06262e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 5993999 vol min/aver 0.301! load imb.: force 15.0% pme mesh/force 1.134 Step Time 5994000 11988.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52650e+03 2.46898e+04 1.78250e+04 1.74772e+02 3.31600e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57508e+04 -2.60919e+03 -2.59012e+05 6.79607e+02 -1.44658e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48478e+04 -8.98106e+04 1.39154e+05 2.93577e+02 -7.39266e+02 Constr. rmsd 3.06575e-06 DD step 5994999 vol min/aver 0.312 load imb.: force 13.1% pme mesh/force 1.136 Step Time 5995000 11990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45353e+03 2.42639e+04 1.80369e+04 1.70710e+02 3.54411e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61291e+04 -2.35050e+03 -2.58796e+05 6.41022e+02 -1.43907e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49486e+04 -8.89584e+04 1.39290e+05 2.94117e+02 -5.27928e+01 Constr. rmsd 3.01221e-06 DD step 5995999 vol min/aver 0.320 load imb.: force 9.5% pme mesh/force 1.099 Step Time 5996000 11992.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58520e+03 2.44786e+04 1.81036e+04 1.93258e+02 3.32944e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57084e+04 -2.63328e+03 -2.58165e+05 6.25631e+02 -1.43775e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51931e+04 -8.85815e+04 1.39543e+05 2.95425e+02 4.14799e+01 Constr. rmsd 3.04280e-06 DD step 5996999 vol min/aver 0.328 load imb.: force 12.4% pme mesh/force 1.123 Step Time 5997000 11994.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49351e+03 2.45030e+04 1.78762e+04 1.92243e+02 3.38355e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56538e+04 -2.29539e+03 -2.58849e+05 6.35802e+02 -1.44406e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53167e+04 -8.90897e+04 1.39583e+05 2.96087e+02 -4.28805e+02 Constr. rmsd 2.94729e-06 DD step 5997999 vol min/aver 0.324 load imb.: force 12.4% pme mesh/force 1.111 Step Time 5998000 11996.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46258e+03 2.42744e+04 1.80860e+04 1.57815e+02 3.54391e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57399e+04 -2.54122e+03 -2.58757e+05 5.88210e+02 -1.44446e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54276e+04 -8.90181e+04 1.39540e+05 2.96680e+02 1.44395e+02 Constr. rmsd 2.90497e-06 DD step 5998999 vol min/aver 0.303 load imb.: force 15.4% pme mesh/force 1.094 Step Time 5999000 11998.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43021e+03 2.46686e+04 1.79594e+04 1.45594e+02 3.53581e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58944e+04 -2.35402e+03 -2.58653e+05 5.79673e+02 -1.43793e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50873e+04 -8.87059e+04 1.39579e+05 2.94859e+02 -3.47799e+01 Constr. rmsd 2.96016e-06 DD step 5999999 vol min/aver 0.318 load imb.: force 9.5% pme mesh/force 1.123 Step Time 6000000 12000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44952e+03 2.44986e+04 1.77690e+04 1.56582e+02 3.41586e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57305e+04 -2.55450e+03 -2.58618e+05 6.26622e+02 -1.44526e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52408e+04 -8.92848e+04 1.39536e+05 2.95681e+02 -1.93443e+02 Constr. rmsd 2.97035e-06 DD step 6000999 vol min/aver 0.334 load imb.: force 10.3% pme mesh/force 1.103 Step Time 6001000 12002.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43105e+03 2.40397e+04 1.77331e+04 1.71864e+02 3.46568e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59754e+04 -2.31806e+03 -2.59105e+05 6.17439e+02 -1.44989e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54611e+04 -8.95279e+04 1.39656e+05 2.96860e+02 1.00517e+02 Constr. rmsd 3.02231e-06 DD step 6001999 vol min/aver 0.355 load imb.: force 11.3% pme mesh/force 1.100 Step Time 6002000 12004.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50295e+03 2.41834e+04 1.80880e+04 2.00319e+02 3.52417e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59698e+04 -3.27919e+03 -2.57786e+05 5.82213e+02 -1.44014e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56588e+04 -8.83552e+04 1.39753e+05 2.97918e+02 2.35328e+02 Constr. rmsd 3.10019e-06 DD step 6002999 vol min/aver 0.315 load imb.: force 11.2% pme mesh/force 1.062 Step Time 6003000 12006.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36576e+03 2.41001e+04 1.82063e+04 1.42905e+02 3.54069e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58526e+04 -1.81919e+03 -2.59541e+05 6.25572e+02 -1.44526e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53322e+04 -8.91943e+04 1.39618e+05 2.96169e+02 2.92445e+02 Constr. rmsd 2.99673e-06 DD step 6003999 vol min/aver 0.292 load imb.: force 12.2% pme mesh/force 1.127 Step Time 6004000 12008.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54170e+03 2.48006e+04 1.79370e+04 1.85858e+02 3.25525e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58384e+04 -2.20862e+03 -2.58831e+05 5.95475e+02 -1.43885e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50043e+04 -8.88811e+04 1.39583e+05 2.94415e+02 -3.71554e+02 Constr. rmsd 2.84810e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6004999 vol min/aver 0.285! load imb.: force 8.4% pme mesh/force 1.117 Step Time 6005000 12010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52210e+03 2.41080e+04 1.80765e+04 1.80111e+02 3.51632e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60339e+04 -2.56389e+03 -2.58620e+05 6.31681e+02 -1.44116e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58025e+04 -8.83130e+04 1.39565e+05 2.98687e+02 -2.51603e+02 Constr. rmsd 3.10425e-06 DD step 6005999 vol min/aver 0.308 load imb.: force 9.8% pme mesh/force 1.135 Step Time 6006000 12012.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40063e+03 2.41358e+04 1.81480e+04 1.85004e+02 3.42581e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55486e+04 -2.82547e+03 -2.58468e+05 5.95063e+02 -1.44855e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46624e+04 -9.01924e+04 1.39512e+05 2.92585e+02 -3.21588e+02 Constr. rmsd 3.03755e-06 DD step 6006999 vol min/aver 0.304 load imb.: force 8.5% pme mesh/force 1.140 Step Time 6007000 12014.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49185e+03 2.46602e+04 1.77229e+04 1.44051e+02 3.39602e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59041e+04 -2.42084e+03 -2.58504e+05 6.03045e+02 -1.44002e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48787e+04 -8.91237e+04 1.39695e+05 2.93743e+02 -2.50504e+02 Constr. rmsd 2.93307e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6007999 vol min/aver 0.313! load imb.: force 8.6% pme mesh/force 1.130 Step Time 6008000 12016.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25292e+03 2.42214e+04 1.80142e+04 1.82921e+02 3.52821e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60543e+04 -1.78398e+03 -2.59239e+05 5.90776e+02 -1.44178e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58383e+04 -8.83396e+04 1.39631e+05 2.98879e+02 5.65915e+02 Constr. rmsd 3.07540e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6008999 vol min/aver 0.294! load imb.: force 8.1% pme mesh/force 1.130 Step Time 6009000 12018.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53882e+03 2.45747e+04 1.79445e+04 1.74094e+02 3.42297e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57551e+04 -2.55324e+03 -2.57811e+05 5.93620e+02 -1.43360e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56077e+04 -8.77527e+04 1.39679e+05 2.97644e+02 3.44785e+02 Constr. rmsd 3.07631e-06 DD step 6009999 vol min/aver 0.331 load imb.: force 11.2% pme mesh/force 1.126 Step Time 6010000 12020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64576e+03 2.46342e+04 1.80891e+04 1.88716e+02 3.47245e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58789e+04 -2.57761e+03 -2.57946e+05 6.68303e+02 -1.42947e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61184e+04 -8.68281e+04 1.39812e+05 3.00378e+02 1.64610e+02 Constr. rmsd 3.09418e-06 DD step 6010999 vol min/aver 0.334 load imb.: force 11.2% pme mesh/force 1.089 Step Time 6011000 12022.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59950e+03 2.45858e+04 1.79506e+04 1.83276e+02 3.43096e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58643e+04 -2.20849e+03 -2.58923e+05 6.32477e+02 -1.43884e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57602e+04 -8.81240e+04 1.39823e+05 2.98461e+02 -1.12703e+02 Constr. rmsd 2.95621e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6011999 vol min/aver 0.326! load imb.: force 10.9% pme mesh/force 1.084 Step Time 6012000 12024.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47577e+03 2.43624e+04 1.80180e+04 2.08649e+02 3.56568e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61554e+04 -1.78333e+03 -2.59105e+05 6.55806e+02 -1.43447e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55051e+04 -8.79414e+04 1.39713e+05 2.97095e+02 1.14303e+02 Constr. rmsd 2.84284e-06 DD step 6012999 vol min/aver 0.341 load imb.: force 20.0% pme mesh/force 1.047 Step Time 6013000 12026.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53351e+03 2.44783e+04 1.78853e+04 1.84424e+02 3.47052e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60291e+04 -1.47983e+03 -2.59843e+05 6.07196e+02 -1.44134e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52200e+04 -8.89140e+04 1.39910e+05 2.95569e+02 1.64289e+02 Constr. rmsd 2.98535e-06 DD step 6013999 vol min/aver 0.337 load imb.: force 11.3% pme mesh/force 1.105 Step Time 6014000 12028.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35301e+03 2.40367e+04 1.77659e+04 1.50616e+02 3.40332e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59142e+04 -2.03291e+03 -2.59002e+05 6.28828e+02 -1.44782e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48385e+04 -8.99437e+04 1.39643e+05 2.93527e+02 -4.85404e+02 Constr. rmsd 2.96323e-06 DD step 6014999 vol min/aver 0.331 load imb.: force 10.4% pme mesh/force 1.109 Step Time 6015000 12030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31917e+03 2.39461e+04 1.78198e+04 1.63087e+02 3.46858e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61616e+04 -1.31501e+03 -2.60513e+05 6.11302e+02 -1.45338e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49447e+04 -9.03934e+04 1.39868e+05 2.94096e+02 1.75312e+02 Constr. rmsd 2.96076e-06 DD step 6015999 vol min/aver 0.335 load imb.: force 11.7% pme mesh/force 1.071 Step Time 6016000 12032.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39414e+03 2.38712e+04 1.79117e+04 1.99727e+02 3.41008e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62411e+04 -2.41062e+03 -2.60372e+05 5.75768e+02 -1.46179e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51967e+04 -9.09827e+04 1.39942e+05 2.95444e+02 -1.77765e+02 Constr. rmsd 3.00941e-06 DD step 6016999 vol min/aver 0.354 load imb.: force 10.3% pme mesh/force 1.082 Step Time 6017000 12034.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48536e+03 2.39154e+04 1.78162e+04 1.76697e+02 3.34507e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60457e+04 -2.33369e+03 -2.59640e+05 6.13594e+02 -1.45575e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49246e+04 -9.06508e+04 1.40072e+05 2.93988e+02 -5.70430e+01 Constr. rmsd 2.93471e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6017999 vol min/aver 0.365! load imb.: force 11.1% pme mesh/force 1.113 Step Time 6018000 12036.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35926e+03 2.39840e+04 1.78437e+04 1.78958e+02 3.47458e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61637e+04 -2.36957e+03 -2.59560e+05 5.84704e+02 -1.45340e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48057e+04 -9.05346e+04 1.40200e+05 2.93352e+02 5.54941e+01 Constr. rmsd 2.96947e-06 DD step 6018999 vol min/aver 0.336 load imb.: force 9.8% pme mesh/force 1.101 Step Time 6019000 12038.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51089e+03 2.42069e+04 1.79138e+04 1.58078e+02 3.48980e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59438e+04 -1.98980e+03 -2.59367e+05 6.16327e+02 -1.44517e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52570e+04 -8.92601e+04 1.40098e+05 2.95767e+02 2.74411e+02 Constr. rmsd 2.96850e-06 DD step 6019999 vol min/aver 0.325 load imb.: force 10.2% pme mesh/force 1.098 Step Time 6020000 12040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65933e+03 2.40960e+04 1.76705e+04 1.83466e+02 3.45408e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58808e+04 -2.12749e+03 -2.59488e+05 6.44678e+02 -1.45026e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47476e+04 -9.02785e+04 1.40318e+05 2.93040e+02 -7.85023e+01 Constr. rmsd 2.87301e-06 DD step 6020999 vol min/aver 0.321 load imb.: force 10.2% pme mesh/force 1.100 Step Time 6021000 12042.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44720e+03 2.44629e+04 1.80878e+04 1.67717e+02 3.40870e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59961e+04 -2.63274e+03 -2.58782e+05 5.67947e+02 -1.44276e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49718e+04 -8.93046e+04 1.40416e+05 2.94240e+02 7.41311e+01 Constr. rmsd 2.94266e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6021999 vol min/aver 0.356! load imb.: force 11.7% pme mesh/force 1.064 Step Time 6022000 12044.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53012e+03 2.40395e+04 1.78376e+04 1.97378e+02 3.44292e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61230e+04 -2.54864e+03 -2.59535e+05 6.19949e+02 -1.45293e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57173e+04 -8.95761e+04 1.40350e+05 2.98231e+02 -6.47074e+02 Constr. rmsd 2.96343e-06 DD step 6022999 vol min/aver 0.315 load imb.: force 10.5% pme mesh/force 1.099 Step Time 6023000 12046.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56544e+03 2.43036e+04 1.79211e+04 1.99401e+02 3.42583e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60336e+04 -2.11808e+03 -2.58942e+05 6.24690e+02 -1.43986e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50232e+04 -8.89633e+04 1.40354e+05 2.94516e+02 -9.00416e+01 Constr. rmsd 3.04389e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6023999 vol min/aver 0.328! load imb.: force 10.4% pme mesh/force 1.070 Step Time 6024000 12048.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50639e+03 2.41919e+04 1.80081e+04 1.71141e+02 3.50833e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61685e+04 -2.09387e+03 -2.59428e+05 6.33687e+02 -1.44333e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56832e+04 -8.86501e+04 1.40336e+05 2.98049e+02 2.30240e+02 Constr. rmsd 3.08857e-06 DD step 6024999 vol min/aver 0.315 load imb.: force 9.5% pme mesh/force 1.193 Step Time 6025000 12050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47370e+03 2.42222e+04 1.78165e+04 1.99418e+02 3.48978e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60073e+04 -2.41981e+03 -2.58755e+05 6.20455e+02 -1.44346e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44741e+04 -8.98715e+04 1.40423e+05 2.91576e+02 -1.63992e+00 Constr. rmsd 2.95683e-06 DD step 6025999 vol min/aver 0.303 load imb.: force 9.9% pme mesh/force 1.112 Step Time 6026000 12052.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55067e+03 2.43718e+04 1.78282e+04 2.03919e+02 3.37889e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58124e+04 -2.23347e+03 -2.58594e+05 6.03227e+02 -1.44078e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50158e+04 -8.90626e+04 1.40466e+05 2.94476e+02 2.78402e+02 Constr. rmsd 3.04747e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6026999 vol min/aver 0.315! load imb.: force 8.8% pme mesh/force 1.123 Step Time 6027000 12054.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38978e+03 2.41716e+04 1.78123e+04 1.87527e+02 3.38019e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60349e+04 -1.69264e+03 -2.59047e+05 6.16715e+02 -1.44147e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53834e+04 -8.87634e+04 1.40384e+05 2.96444e+02 -1.81483e+02 Constr. rmsd 3.03764e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6027999 vol min/aver 0.303! load imb.: force 11.7% pme mesh/force 1.091 Step Time 6028000 12056.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44824e+03 2.47615e+04 1.79531e+04 2.08648e+02 3.40142e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59277e+04 -1.73320e+03 -2.59742e+05 6.22435e+02 -1.44152e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52503e+04 -8.89018e+04 1.40588e+05 2.95732e+02 5.25410e+02 Constr. rmsd 2.98801e-06 DD step 6028999 vol min/aver 0.296 load imb.: force 11.1% pme mesh/force 1.098 Step Time 6029000 12058.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46596e+03 2.47389e+04 1.79982e+04 1.93941e+02 3.53607e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59092e+04 -2.13473e+03 -2.59545e+05 6.26948e+02 -1.44211e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56388e+04 -8.85718e+04 1.40607e+05 2.97811e+02 4.40162e+02 Constr. rmsd 3.04804e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6029999 vol min/aver 0.319! load imb.: force 10.6% pme mesh/force 1.091 Step Time 6030000 12060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34099e+03 2.43477e+04 1.79184e+04 2.12817e+02 3.36005e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59899e+04 -2.30151e+03 -2.59463e+05 6.18569e+02 -1.44976e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47568e+04 -9.02191e+04 1.40584e+05 2.93090e+02 -3.39629e+01 Constr. rmsd 3.10196e-06 DD step 6030999 vol min/aver 0.302 load imb.: force 13.4% pme mesh/force 1.161 Step Time 6031000 12062.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35923e+03 2.39596e+04 1.80188e+04 1.58399e+02 3.33281e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57213e+04 -2.09553e+03 -2.58560e+05 5.83350e+02 -1.44522e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52428e+04 -8.92789e+04 1.40515e+05 2.95691e+02 -2.84879e+02 Constr. rmsd 2.91262e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6031999 vol min/aver 0.316! load imb.: force 11.6% pme mesh/force 1.309 Step Time 6032000 12064.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38589e+03 2.44113e+04 1.80151e+04 1.56654e+02 3.41653e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57426e+04 -2.29542e+03 -2.58274e+05 6.44411e+02 -1.43797e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57995e+04 -8.79974e+04 1.40455e+05 2.98671e+02 -1.89946e+02 Constr. rmsd 3.11922e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6032999 vol min/aver 0.331! load imb.: force 10.9% pme mesh/force 1.102 Step Time 6033000 12066.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57195e+03 2.42931e+04 1.81121e+04 1.72279e+02 3.41014e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57208e+04 -2.16807e+03 -2.57864e+05 5.93361e+02 -1.43159e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57379e+04 -8.74207e+04 1.40430e+05 2.98341e+02 -2.63539e+02 Constr. rmsd 3.00899e-06 DD step 6033999 vol min/aver 0.330 load imb.: force 8.4% pme mesh/force 1.099 Step Time 6034000 12068.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36796e+03 2.41871e+04 1.79810e+04 1.78704e+02 3.46774e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61289e+04 -2.39762e+03 -2.58286e+05 6.51008e+02 -1.43721e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54323e+04 -8.82888e+04 1.40538e+05 2.96706e+02 4.37209e+01 Constr. rmsd 3.07144e-06 DD step 6034999 vol min/aver 0.333 load imb.: force 9.6% pme mesh/force 1.175 Step Time 6035000 12070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50213e+03 2.48033e+04 1.79637e+04 1.70759e+02 3.34278e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59082e+04 -1.39052e+03 -2.58926e+05 6.18595e+02 -1.43007e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54728e+04 -8.75346e+04 1.40741e+05 2.96922e+02 -1.55839e+02 Constr. rmsd 2.96691e-06 DD step 6035999 vol min/aver 0.321 load imb.: force 12.1% pme mesh/force 1.154 Step Time 6036000 12072.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50279e+03 2.47551e+04 1.80720e+04 1.90756e+02 3.36953e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58806e+04 -2.04737e+03 -2.58941e+05 6.25999e+02 -1.43592e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54154e+04 -8.81765e+04 1.40741e+05 2.96615e+02 2.54651e+02 Constr. rmsd 3.07101e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6036999 vol min/aver 0.342! load imb.: force 11.9% pme mesh/force 1.190 Step Time 6037000 12074.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44279e+03 2.42909e+04 1.81812e+04 1.57571e+02 3.47745e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60456e+04 -1.85889e+03 -2.58913e+05 6.40045e+02 -1.43536e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55686e+04 -8.79679e+04 1.40789e+05 2.97435e+02 1.87306e+02 Constr. rmsd 3.10240e-06 DD step 6037999 vol min/aver 0.326 load imb.: force 11.9% pme mesh/force 1.188 Step Time 6038000 12076.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47866e+03 2.41094e+04 1.79962e+04 2.16114e+02 3.51558e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62323e+04 -1.84976e+03 -2.59273e+05 6.19491e+02 -1.43955e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50133e+04 -8.89419e+04 1.40898e+05 2.94463e+02 -1.18696e+01 Constr. rmsd 2.89378e-06 DD step 6038999 vol min/aver 0.316 load imb.: force 10.4% pme mesh/force 1.168 Step Time 6039000 12078.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56386e+03 2.38616e+04 1.80144e+04 1.50055e+02 3.42089e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62874e+04 -1.18470e+03 -2.60510e+05 6.22750e+02 -1.44774e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47504e+04 -9.00235e+04 1.40786e+05 2.93056e+02 1.13283e+02 Constr. rmsd 2.91900e-06 DD step 6039999 vol min/aver 0.293 load imb.: force 12.2% pme mesh/force 1.189 Step Time 6040000 12080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48216e+03 2.41058e+04 1.77169e+04 1.70017e+02 3.37282e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61619e+04 -2.27637e+03 -2.59182e+05 6.58452e+02 -1.44790e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44817e+04 -9.03082e+04 1.40766e+05 2.91617e+02 -2.25083e+02 Constr. rmsd 3.03808e-06 DD step 6040999 vol min/aver 0.310 load imb.: force 9.8% pme mesh/force 1.146 Step Time 6041000 12082.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42636e+03 2.45894e+04 1.78644e+04 1.82368e+02 3.39371e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61851e+04 -2.42102e+03 -2.58825e+05 6.37452e+02 -1.43967e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52665e+04 -8.87007e+04 1.40803e+05 2.95818e+02 -1.39677e+02 Constr. rmsd 3.00904e-06 DD step 6041999 vol min/aver 0.321 load imb.: force 12.8% pme mesh/force 1.129 Step Time 6042000 12084.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45450e+03 2.41502e+04 1.78828e+04 2.21085e+02 3.47788e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61328e+04 -2.10364e+03 -2.59655e+05 6.01740e+02 -1.44838e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49401e+04 -8.98975e+04 1.40873e+05 2.94071e+02 1.14223e+02 Constr. rmsd 3.04641e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6042999 vol min/aver 0.321! load imb.: force 8.3% pme mesh/force 1.165 Step Time 6043000 12086.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52439e+03 2.41521e+04 1.81875e+04 2.04438e+02 3.45533e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61942e+04 -2.11539e+03 -2.59702e+05 6.04107e+02 -1.44496e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59547e+04 -8.85410e+04 1.41215e+05 2.99502e+02 1.31981e+02 Constr. rmsd 3.04990e-06 DD step 6043999 vol min/aver 0.316 load imb.: force 9.9% pme mesh/force 1.140 Step Time 6044000 12088.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56587e+03 2.42206e+04 1.79976e+04 1.59368e+02 3.31163e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63096e+04 -1.60860e+03 -2.60366e+05 6.23270e+02 -1.44787e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56804e+04 -8.91067e+04 1.41221e+05 2.98034e+02 2.08057e+02 Constr. rmsd 3.00638e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6044999 vol min/aver 0.317! load imb.: force 9.1% pme mesh/force 1.134 Step Time 6045000 12090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50344e+03 2.45311e+04 1.80123e+04 1.66753e+02 3.40895e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63766e+04 -2.20318e+03 -2.59508e+05 6.09081e+02 -1.44103e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47840e+04 -8.93185e+04 1.41312e+05 2.93235e+02 -2.27935e+02 Constr. rmsd 2.98748e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6045999 vol min/aver 0.307! load imb.: force 11.1% pme mesh/force 1.234 Step Time 6046000 12092.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64546e+03 2.46839e+04 1.79184e+04 1.69040e+02 3.33933e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62786e+04 -2.29320e+03 -2.58684e+05 6.22139e+02 -1.43320e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60897e+04 -8.72307e+04 1.41236e+05 3.00224e+02 -2.18606e+02 Constr. rmsd 2.97195e-06 DD step 6046999 vol min/aver 0.304 load imb.: force 10.6% pme mesh/force 1.115 Step Time 6047000 12094.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48241e+03 2.47488e+04 1.79104e+04 1.59989e+02 3.48974e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63466e+04 -2.35641e+03 -2.58619e+05 6.47534e+02 -1.43189e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61785e+04 -8.70110e+04 1.41272e+05 3.00700e+02 5.00047e+02 Constr. rmsd 3.15274e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6047999 vol min/aver 0.284! load imb.: force 10.3% pme mesh/force 1.204 Step Time 6048000 12096.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39870e+03 2.43722e+04 1.78979e+04 1.83566e+02 3.43239e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64559e+04 -1.40986e+03 -2.59771e+05 6.58193e+02 -1.43782e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56238e+04 -8.81582e+04 1.41206e+05 2.97730e+02 2.54069e+02 Constr. rmsd 3.05328e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6048999 vol min/aver 0.301! load imb.: force 10.8% pme mesh/force 1.183 Step Time 6049000 12098.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54154e+03 2.44923e+04 1.82102e+04 1.85499e+02 3.53791e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63349e+04 -1.96923e+03 -2.59337e+05 6.22559e+02 -1.43381e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56852e+04 -8.76962e+04 1.41319e+05 2.98059e+02 3.44972e+01 Constr. rmsd 3.00910e-06 DD step 6049999 vol min/aver 0.296 load imb.: force 8.6% pme mesh/force 1.198 Step Time 6050000 12100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51655e+03 2.42253e+04 1.80797e+04 1.86946e+02 3.48006e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63571e+04 -1.59533e+03 -2.59792e+05 6.03376e+02 -1.43938e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54274e+04 -8.85104e+04 1.41356e+05 2.96679e+02 1.00804e+02 Constr. rmsd 2.99680e-06 DD step 6050999 vol min/aver 0.297 load imb.: force 9.1% pme mesh/force 1.187 Step Time 6051000 12102.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42210e+03 2.49187e+04 1.81164e+04 1.65128e+02 3.49171e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66045e+04 -2.12896e+03 -2.58813e+05 6.10505e+02 -1.42613e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57986e+04 -8.68142e+04 1.41382e+05 2.98666e+02 2.02845e+02 Constr. rmsd 3.05224e-06 DD step 6051999 vol min/aver 0.301 load imb.: force 10.5% pme mesh/force 1.223 Step Time 6052000 12104.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45659e+03 2.44397e+04 1.80572e+04 1.65369e+02 3.48030e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64459e+04 -2.46707e+03 -2.59002e+05 6.13131e+02 -1.43811e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55798e+04 -8.82312e+04 1.41577e+05 2.97495e+02 3.65695e+02 Constr. rmsd 2.92872e-06 DD step 6052999 vol min/aver 0.311 load imb.: force 11.1% pme mesh/force 1.115 Step Time 6053000 12106.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64930e+03 2.39351e+04 1.81321e+04 1.69388e+02 3.54638e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63141e+04 -2.15390e+03 -2.60029e+05 5.97219e+02 -1.44839e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52566e+04 -8.95827e+04 1.41683e+05 2.95765e+02 2.02591e+02 Constr. rmsd 3.01121e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6053999 vol min/aver 0.305! load imb.: force 11.3% pme mesh/force 1.144 Step Time 6054000 12108.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49791e+03 2.40830e+04 1.80174e+04 1.91955e+02 3.48721e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64601e+04 -3.12666e+03 -2.59022e+05 6.26353e+02 -1.44784e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45873e+04 -9.01971e+04 1.41741e+05 2.92183e+02 1.49346e+02 Constr. rmsd 2.97412e-06 DD step 6054999 vol min/aver 0.300 load imb.: force 9.6% pme mesh/force 1.178 Step Time 6055000 12110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58544e+03 2.41649e+04 1.78685e+04 1.52287e+02 3.34427e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61032e+04 -1.93245e+03 -2.59438e+05 5.68191e+02 -1.44584e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49789e+04 -8.96051e+04 1.41724e+05 2.94279e+02 -5.14967e+02 Constr. rmsd 2.96018e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6055999 vol min/aver 0.308! load imb.: force 10.7% pme mesh/force 1.283 Step Time 6056000 12112.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62806e+03 2.46989e+04 1.83225e+04 1.77856e+02 3.52321e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60170e+04 -2.95691e+03 -2.58727e+05 6.11551e+02 -1.43705e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50565e+04 -8.86483e+04 1.41833e+05 2.94694e+02 -4.43971e+01 Constr. rmsd 2.95350e-06 DD step 6056999 vol min/aver 0.272 load imb.: force 16.1% pme mesh/force 1.099 Step Time 6057000 12114.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53404e+03 2.41987e+04 1.81722e+04 1.86614e+02 3.45687e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62070e+04 -2.73678e+03 -2.59054e+05 6.33587e+02 -1.44402e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60720e+04 -8.83303e+04 1.41770e+05 3.00129e+02 -2.29878e+02 Constr. rmsd 3.06730e-06 DD step 6057999 vol min/aver 0.258 load imb.: force 10.7% pme mesh/force 1.116 Step Time 6058000 12116.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41493e+03 2.45500e+04 1.80249e+04 1.56261e+02 3.42309e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60934e+04 -2.15117e+03 -2.59695e+05 6.35836e+02 -1.44548e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55589e+04 -8.89888e+04 1.41628e+05 2.97383e+02 -5.92349e+01 Constr. rmsd 3.16566e-06 DD step 6058999 vol min/aver 0.264 load imb.: force 9.8% pme mesh/force 1.105 Step Time 6059000 12118.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54364e+03 2.37423e+04 1.80404e+04 1.84696e+02 3.45347e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59897e+04 -2.21321e+03 -2.59713e+05 6.27143e+02 -1.45345e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48327e+04 -9.05123e+04 1.41730e+05 2.93496e+02 -1.16686e+02 Constr. rmsd 2.98025e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6059999 vol min/aver 0.272! load imb.: force 10.8% pme mesh/force 1.100 Step Time 6060000 12120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50501e+03 2.45557e+04 1.79724e+04 1.96605e+02 3.35565e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58674e+04 -2.70221e+03 -2.58684e+05 5.79339e+02 -1.44355e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44520e+04 -8.99026e+04 1.41905e+05 2.91459e+02 -2.08916e+02 Constr. rmsd 3.05618e-06 DD step 6060999 vol min/aver 0.299 load imb.: force 9.3% pme mesh/force 1.166 Step Time 6061000 12122.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45388e+03 2.41202e+04 1.81075e+04 2.24891e+02 3.47595e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59268e+04 -1.97706e+03 -2.59845e+05 6.13652e+02 -1.44899e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47580e+04 -9.01410e+04 1.41878e+05 2.93096e+02 3.67706e+02 Constr. rmsd 2.91763e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6061999 vol min/aver 0.298! load imb.: force 12.0% pme mesh/force 1.100 Step Time 6062000 12124.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62239e+03 2.43273e+04 1.78020e+04 1.87459e+02 3.48529e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59380e+04 -2.72883e+03 -2.58801e+05 6.38562e+02 -1.44529e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53463e+04 -8.91826e+04 1.41943e+05 2.96245e+02 -8.45727e+01 Constr. rmsd 3.03621e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6062999 vol min/aver 0.271! load imb.: force 13.5% pme mesh/force 1.087 Step Time 6063000 12126.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48932e+03 2.46404e+04 1.79651e+04 2.03289e+02 3.44484e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57602e+04 -1.95710e+03 -2.59844e+05 6.04621e+02 -1.44693e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47772e+04 -8.99159e+04 1.42021e+05 2.93199e+02 2.59085e+02 Constr. rmsd 2.80911e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6063999 vol min/aver 0.258! load imb.: force 12.3% pme mesh/force 1.062 Step Time 6064000 12128.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56578e+03 2.45469e+04 1.80401e+04 2.04626e+02 3.48340e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62824e+04 -2.12374e+03 -2.59545e+05 6.80602e+02 -1.43865e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56913e+04 -8.81740e+04 1.42112e+05 2.98092e+02 3.03288e+02 Constr. rmsd 2.93066e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6064999 vol min/aver 0.283! load imb.: force 12.3% pme mesh/force 1.141 Step Time 6065000 12130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44256e+03 2.42501e+04 1.78190e+04 2.07537e+02 3.39851e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61622e+04 -2.30297e+03 -2.59103e+05 6.27029e+02 -1.44498e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57019e+04 -8.87966e+04 1.42082e+05 2.98149e+02 -7.00030e+01 Constr. rmsd 3.13142e-06 DD step 6065999 vol min/aver 0.276 load imb.: force 10.4% pme mesh/force 1.120 Step Time 6066000 12132.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47817e+03 2.39587e+04 1.79837e+04 2.41127e+02 3.42167e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58980e+04 -1.92437e+03 -2.59278e+05 6.22914e+02 -1.44598e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58266e+04 -8.87710e+04 1.41972e+05 2.98816e+02 1.97812e+02 Constr. rmsd 3.16223e-06 DD step 6066999 vol min/aver 0.291 load imb.: force 10.9% pme mesh/force 1.129 Step Time 6067000 12134.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59374e+03 2.46386e+04 1.81296e+04 1.68667e+02 3.44252e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60596e+04 -1.83922e+03 -2.59615e+05 6.29911e+02 -1.43792e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59470e+04 -8.78447e+04 1.42143e+05 2.99461e+02 4.20728e+01 Constr. rmsd 2.99318e-06 DD step 6067999 vol min/aver 0.299 load imb.: force 17.4% pme mesh/force 1.120 Step Time 6068000 12136.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54244e+03 2.44716e+04 1.77658e+04 1.94361e+02 3.32671e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61561e+04 -2.06647e+03 -2.59274e+05 6.32132e+02 -1.44251e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55838e+04 -8.86670e+04 1.42063e+05 2.97517e+02 -2.21365e+02 Constr. rmsd 2.88363e-06 DD step 6068999 vol min/aver 0.320 load imb.: force 10.6% pme mesh/force 1.087 Step Time 6069000 12138.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49011e+03 2.45619e+04 1.79774e+04 1.92027e+02 3.47075e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60078e+04 -2.44226e+03 -2.58746e+05 6.44238e+02 -1.43844e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62791e+04 -8.75650e+04 1.41955e+05 3.01238e+02 -4.03832e+02 Constr. rmsd 3.04522e-06 DD step 6069999 vol min/aver 0.314 load imb.: force 9.5% pme mesh/force 1.108 Step Time 6070000 12140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31574e+03 2.43719e+04 1.78333e+04 1.67180e+02 3.45862e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58437e+04 -1.33776e+03 -2.59888e+05 5.94841e+02 -1.44641e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57073e+04 -8.89335e+04 1.41988e+05 2.98177e+02 1.47197e+02 Constr. rmsd 3.05863e-06 DD step 6070999 vol min/aver 0.326 load imb.: force 12.6% pme mesh/force 1.168 Step Time 6071000 12142.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36422e+03 2.44962e+04 1.79935e+04 1.71667e+02 3.49566e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61485e+04 -1.99596e+03 -2.59401e+05 5.89102e+02 -1.44138e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56937e+04 -8.84440e+04 1.42182e+05 2.98105e+02 5.43254e+02 Constr. rmsd 3.05459e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6071999 vol min/aver 0.319! load imb.: force 8.3% pme mesh/force 1.158 Step Time 6072000 12144.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60112e+03 2.43105e+04 1.81350e+04 1.91986e+02 3.48888e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59856e+04 -2.21132e+03 -2.59244e+05 6.12545e+02 -1.44129e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54270e+04 -8.87021e+04 1.42131e+05 2.96677e+02 -4.03747e+02 Constr. rmsd 2.94377e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6072999 vol min/aver 0.326! load imb.: force 14.6% pme mesh/force 1.099 Step Time 6073000 12146.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43859e+03 2.44113e+04 1.77243e+04 1.91519e+02 3.38625e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59902e+04 -2.51135e+03 -2.58878e+05 5.98086e+02 -1.44649e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62236e+04 -8.84251e+04 1.42181e+05 3.00941e+02 -2.34617e+02 Constr. rmsd 3.00576e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6073999 vol min/aver 0.314! load imb.: force 10.6% pme mesh/force 1.134 Step Time 6074000 12148.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50175e+03 2.46982e+04 1.79775e+04 1.95126e+02 3.28702e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57527e+04 -1.95987e+03 -2.58714e+05 5.78200e+02 -1.43683e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51847e+04 -8.84986e+04 1.42244e+05 2.95380e+02 -4.16524e+02 Constr. rmsd 3.01822e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6074999 vol min/aver 0.323! load imb.: force 8.1% pme mesh/force 1.127 Step Time 6075000 12150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49013e+03 2.44556e+04 1.78876e+04 1.80254e+02 3.46409e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59490e+04 -2.71323e+03 -2.58638e+05 6.33477e+02 -1.44292e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50181e+04 -8.92735e+04 1.42280e+05 2.94488e+02 1.32797e+02 Constr. rmsd 3.09363e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6075999 vol min/aver 0.338! load imb.: force 9.4% pme mesh/force 1.109 Step Time 6076000 12152.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.19429e+03 2.42342e+04 1.79880e+04 1.98194e+02 3.35765e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58801e+04 -2.17640e+03 -2.59268e+05 6.16977e+02 -1.44975e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50731e+04 -8.99015e+04 1.42363e+05 2.94783e+02 1.47588e+02 Constr. rmsd 3.04821e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6076999 vol min/aver 0.323! load imb.: force 9.9% pme mesh/force 1.136 Step Time 6077000 12154.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43040e+03 2.41139e+04 1.78802e+04 1.94423e+02 3.37371e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60512e+04 -2.29589e+03 -2.60057e+05 5.97396e+02 -1.45712e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49510e+04 -9.07610e+04 1.42289e+05 2.94129e+02 -2.72074e+02 Constr. rmsd 3.10693e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6077999 vol min/aver 0.319! load imb.: force 9.6% pme mesh/force 1.110 Step Time 6078000 12156.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39761e+03 2.39434e+04 1.77821e+04 1.75934e+02 3.35487e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60285e+04 -2.29510e+03 -2.60095e+05 6.01002e+02 -1.46106e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43424e+04 -9.17641e+04 1.42472e+05 2.90872e+02 -3.84360e+02 Constr. rmsd 3.06136e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6078999 vol min/aver 0.328! load imb.: force 8.7% pme mesh/force 1.143 Step Time 6079000 12158.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54046e+03 2.39733e+04 1.77875e+04 1.95154e+02 3.29089e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58625e+04 -2.41158e+03 -2.59439e+05 6.34611e+02 -1.45566e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45407e+04 -9.10258e+04 1.42597e+05 2.91933e+02 -2.48606e+02 Constr. rmsd 3.03962e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6079999 vol min/aver 0.313! load imb.: force 11.2% pme mesh/force 1.142 Step Time 6080000 12160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44919e+03 2.41910e+04 1.79892e+04 2.00274e+02 3.33605e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58917e+04 -1.91373e+03 -2.60621e+05 6.20543e+02 -1.45857e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.40989e+04 -9.17580e+04 1.42674e+05 2.89568e+02 4.85677e+01 Constr. rmsd 2.93764e-06 DD step 6080999 vol min/aver 0.310 load imb.: force 10.9% pme mesh/force 1.115 Step Time 6081000 12162.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33715e+03 2.41937e+04 1.78712e+04 1.72238e+02 3.46358e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59219e+04 -2.97480e+03 -2.59504e+05 6.30464e+02 -1.45888e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45670e+04 -9.13211e+04 1.42654e+05 2.92074e+02 -1.50723e+02 Constr. rmsd 2.90794e-06 DD step 6081999 vol min/aver 0.306 load imb.: force 10.2% pme mesh/force 1.176 Step Time 6082000 12164.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38238e+03 2.41391e+04 1.78611e+04 2.13698e+02 3.40320e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59830e+04 -2.13449e+03 -2.59852e+05 6.22865e+02 -1.45381e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46702e+04 -9.07109e+04 1.42724e+05 2.92626e+02 7.77516e+01 Constr. rmsd 3.06532e-06 DD step 6082999 vol min/aver 0.327 load imb.: force 7.5% pme mesh/force 1.107 Step Time 6083000 12166.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48585e+03 2.44917e+04 1.79309e+04 1.64199e+02 3.45436e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59430e+04 -2.58105e+03 -2.59143e+05 6.34751e+02 -1.44619e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50957e+04 -8.95237e+04 1.42914e+05 2.94904e+02 1.56247e+02 Constr. rmsd 2.92554e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 6083999 vol min/aver 0.335! load imb.: force 12.9% pme mesh/force 1.136 Step Time 6084000 12168.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36684e+03 2.47417e+04 1.78188e+04 2.06052e+02 3.36928e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60446e+04 -2.71716e+03 -2.59136e+05 6.58175e+02 -1.44647e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55947e+04 -8.90526e+04 1.42960e+05 2.97575e+02 4.63060e+02 Constr. rmsd 2.89242e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6084999 vol min/aver 0.355! load imb.: force 9.0% pme mesh/force 1.127 Step Time 6085000 12170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51826e+03 2.46280e+04 1.80182e+04 1.74569e+02 3.37083e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60937e+04 -2.09459e+03 -2.59623e+05 5.96520e+02 -1.44318e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59481e+04 -8.83696e+04 1.42878e+05 2.99467e+02 -3.04193e+02 Constr. rmsd 3.04323e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6085999 vol min/aver 0.366! load imb.: force 11.0% pme mesh/force 1.149 Step Time 6086000 12172.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57857e+03 2.47251e+04 1.78141e+04 1.83425e+02 3.33816e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63342e+04 -1.85119e+03 -2.60275e+05 5.91696e+02 -1.44561e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47758e+04 -8.97854e+04 1.42881e+05 2.93192e+02 1.46232e+02 Constr. rmsd 2.97883e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6086999 vol min/aver 0.360! load imb.: force 12.5% pme mesh/force 1.152 Step Time 6087000 12174.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52286e+03 2.44293e+04 1.79503e+04 1.78323e+02 3.49774e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63434e+04 -1.99828e+03 -2.59691e+05 5.81264e+02 -1.44186e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59082e+04 -8.82782e+04 1.42832e+05 2.99253e+02 1.76216e+02 Constr. rmsd 2.92596e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6087999 vol min/aver 0.332! load imb.: force 11.0% pme mesh/force 1.125 Step Time 6088000 12176.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53778e+03 2.45485e+04 1.79510e+04 1.97230e+02 3.41767e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60643e+04 -2.43727e+03 -2.59362e+05 6.45213e+02 -1.44438e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61892e+04 -8.82487e+04 1.42985e+05 3.00757e+02 -1.95593e+02 Constr. rmsd 3.06261e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6088999 vol min/aver 0.321! load imb.: force 10.7% pme mesh/force 1.133 Step Time 6089000 12178.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57872e+03 2.45423e+04 1.79343e+04 1.66708e+02 3.43554e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61743e+04 -1.80650e+03 -2.59373e+05 6.19684e+02 -1.43728e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48983e+04 -8.88294e+04 1.43034e+05 2.93847e+02 4.64401e+00 Constr. rmsd 3.07547e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6089999 vol min/aver 0.357! load imb.: force 7.6% pme mesh/force 1.132 Step Time 6090000 12180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26337e+03 2.43974e+04 1.81260e+04 1.45972e+02 3.51785e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59284e+04 -2.72910e+03 -2.58408e+05 6.00746e+02 -1.44157e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59023e+04 -8.82546e+04 1.43034e+05 2.99221e+02 4.33055e+02 Constr. rmsd 3.12379e-06 DD step 6090999 vol min/aver 0.349 load imb.: force 12.2% pme mesh/force 1.214 Step Time 6091000 12182.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44799e+03 2.44292e+04 1.79494e+04 1.93766e+02 3.45943e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59653e+04 -2.32183e+03 -2.58990e+05 6.48483e+02 -1.44219e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53545e+04 -8.88641e+04 1.43010e+05 2.96289e+02 -4.28419e+01 Constr. rmsd 2.98993e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 6091999 vol min/aver 0.347! load imb.: force 10.2% pme mesh/force 1.178 Step Time 6092000 12184.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54618e+03 2.42736e+04 1.79699e+04 1.80530e+02 3.39683e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60918e+04 -2.80796e+03 -2.59329e+05 6.23050e+02 -1.45055e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50018e+04 -9.00536e+04 1.43097e+05 2.94401e+02 -2.49368e+02 Constr. rmsd 2.99686e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6092999 vol min/aver 0.333! load imb.: force 13.9% pme mesh/force 1.120 Step Time 6093000 12186.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45988e+03 2.40941e+04 1.80650e+04 2.40189e+02 3.49319e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60227e+04 -2.12550e+03 -2.59446e+05 6.03236e+02 -1.44593e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48959e+04 -8.96973e+04 1.43086e+05 2.93835e+02 9.10339e+01 Constr. rmsd 2.96237e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 6093999 vol min/aver 0.350! load imb.: force 8.7% pme mesh/force 1.229 Step Time 6094000 12188.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43511e+03 2.40999e+04 1.79473e+04 1.55141e+02 3.55021e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62768e+04 -2.73616e+03 -2.58792e+05 6.61565e+02 -1.44403e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56924e+04 -8.87101e+04 1.43191e+05 2.98098e+02 1.12100e+02 Constr. rmsd 2.97973e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6094999 vol min/aver 0.323! load imb.: force 8.6% pme mesh/force 1.214 Step Time 6095000 12190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29244e+03 2.42795e+04 1.79052e+04 1.87477e+02 3.32374e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59389e+04 -2.26946e+03 -2.59139e+05 6.52902e+02 -1.44829e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51475e+04 -8.96810e+04 1.43317e+05 2.95181e+02 4.15993e+02 Constr. rmsd 2.92886e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6095999 vol min/aver 0.353! load imb.: force 10.1% pme mesh/force 1.171 Step Time 6096000 12192.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35382e+03 2.39531e+04 1.79864e+04 1.85200e+02 3.39185e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59114e+04 -2.48173e+03 -2.59226e+05 6.26322e+02 -1.45300e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49232e+04 -9.03770e+04 1.43235e+05 2.93980e+02 -1.95141e+02 Constr. rmsd 2.92042e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6096999 vol min/aver 0.359! load imb.: force 9.4% pme mesh/force 1.189 Step Time 6097000 12194.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47536e+03 2.45423e+04 1.78908e+04 1.82076e+02 3.25725e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60311e+04 -1.50164e+03 -2.60142e+05 5.98062e+02 -1.44666e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44457e+04 -9.02206e+04 1.43323e+05 2.91425e+02 1.28075e+01 Constr. rmsd 2.97888e-06 DD step 6097999 vol min/aver 0.313 load imb.: force 12.4% pme mesh/force 1.244 Step Time 6098000 12196.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58417e+03 2.46384e+04 1.78081e+04 1.72883e+02 3.37376e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59233e+04 -2.64115e+03 -2.58544e+05 6.41612e+02 -1.44044e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58058e+04 -8.82377e+04 1.43485e+05 2.98705e+02 2.42578e+01 Constr. rmsd 3.09277e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6098999 vol min/aver 0.326! load imb.: force 12.3% pme mesh/force 1.139 Step Time 6099000 12198.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58224e+03 2.43618e+04 1.80468e+04 1.65622e+02 3.47685e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60042e+04 -2.51086e+03 -2.59228e+05 5.86332e+02 -1.44515e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55852e+04 -8.89299e+04 1.43502e+05 2.97524e+02 4.87901e+01 Constr. rmsd 3.08799e-06 DD step 6099999 vol min/aver 0.332 load imb.: force 10.4% pme mesh/force 1.162 Step Time 6100000 12200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52774e+03 2.42836e+04 1.78796e+04 2.07680e+02 3.34868e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61784e+04 -3.04005e+03 -2.59363e+05 6.07581e+02 -1.45370e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51022e+04 -9.02674e+04 1.43525e+05 2.94939e+02 6.28407e+01 Constr. rmsd 3.03942e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6100999 vol min/aver 0.342! load imb.: force 9.8% pme mesh/force 1.176 Step Time 6101000 12202.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54110e+03 2.44433e+04 1.78629e+04 1.87873e+02 3.32398e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60738e+04 -2.93996e+03 -2.58772e+05 6.08454e+02 -1.44671e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52081e+04 -8.94627e+04 1.43511e+05 2.95505e+02 -1.78851e+02 Constr. rmsd 3.03737e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6101999 vol min/aver 0.344! load imb.: force 9.7% pme mesh/force 1.081 Step Time 6102000 12204.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39314e+03 2.43536e+04 1.78697e+04 1.77943e+02 3.44237e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59413e+04 -3.28592e+03 -2.58440e+05 6.17277e+02 -1.44931e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49894e+04 -8.99412e+04 1.43439e+05 2.94335e+02 -2.79138e+02 Constr. rmsd 2.99365e-06 DD step 6102999 vol min/aver 0.338 load imb.: force 8.5% pme mesh/force 1.157 Step Time 6103000 12206.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45850e+03 2.42744e+04 1.78675e+04 1.73346e+02 3.49821e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63441e+04 -2.06314e+03 -2.59573e+05 6.43243e+02 -1.44377e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49870e+04 -8.93901e+04 1.43480e+05 2.94322e+02 2.03615e+02 Constr. rmsd 2.95890e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6103999 vol min/aver 0.347! load imb.: force 13.7% pme mesh/force 1.152 Step Time 6104000 12208.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35874e+03 2.41478e+04 1.81823e+04 1.81898e+02 3.40472e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60200e+04 -2.35231e+03 -2.59107e+05 5.95009e+02 -1.44569e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50469e+04 -8.95221e+04 1.43519e+05 2.94642e+02 -1.18493e+02 Constr. rmsd 2.83476e-06 DD step 6104999 vol min/aver 0.353 load imb.: force 13.9% pme mesh/force 1.143 Step Time 6105000 12210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53581e+03 2.41167e+04 1.80680e+04 1.68068e+02 3.44457e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59332e+04 -2.46686e+03 -2.59739e+05 5.86477e+02 -1.45353e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58060e+04 -8.95471e+04 1.43531e+05 2.98706e+02 -2.75033e+02 Constr. rmsd 3.05395e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6105999 vol min/aver 0.350! load imb.: force 9.6% pme mesh/force 1.152 Step Time 6106000 12212.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69276e+03 2.40528e+04 1.79065e+04 1.62294e+02 3.34624e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60228e+04 -2.14822e+03 -2.59232e+05 6.23748e+02 -1.44573e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43757e+04 -9.01972e+04 1.43512e+05 2.91050e+02 -1.04218e+02 Constr. rmsd 2.79656e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6106999 vol min/aver 0.342! load imb.: force 10.9% pme mesh/force 1.087 Step Time 6107000 12214.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54747e+03 2.39882e+04 1.78556e+04 1.54125e+02 3.50185e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59849e+04 -2.58505e+03 -2.59043e+05 6.43767e+02 -1.44952e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57895e+04 -8.91629e+04 1.43605e+05 2.98618e+02 2.84861e+02 Constr. rmsd 2.97797e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6107999 vol min/aver 0.320! load imb.: force 8.0% pme mesh/force 1.124 Step Time 6108000 12216.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66830e+03 2.42987e+04 1.77610e+04 1.93394e+02 3.38516e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60006e+04 -2.19887e+03 -2.58847e+05 6.34311e+02 -1.44104e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53121e+04 -8.87921e+04 1.43632e+05 2.96062e+02 -2.60955e+02 Constr. rmsd 2.96505e-06 DD step 6108999 vol min/aver 0.325 load imb.: force 7.0% pme mesh/force 1.148 Step Time 6109000 12218.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41537e+03 2.41726e+04 1.77596e+04 2.02214e+02 3.51007e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60611e+04 -2.38318e+03 -2.59776e+05 6.01916e+02 -1.45436e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55492e+04 -8.98869e+04 1.43593e+05 2.97331e+02 3.98112e+01 Constr. rmsd 2.96152e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6109999 vol min/aver 0.339! load imb.: force 10.4% pme mesh/force 1.149 Step Time 6110000 12220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47048e+03 2.40555e+04 1.79030e+04 2.01708e+02 3.40863e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60131e+04 -1.11529e+03 -2.60483e+05 6.30971e+02 -1.44915e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49697e+04 -8.99452e+04 1.43583e+05 2.94229e+02 5.05316e+02 Constr. rmsd 3.04920e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6110999 vol min/aver 0.313! load imb.: force 10.5% pme mesh/force 1.133 Step Time 6111000 12222.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37657e+03 2.43374e+04 1.80450e+04 1.60880e+02 3.47829e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61082e+04 -2.54811e+03 -2.59192e+05 6.24435e+02 -1.44610e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43993e+04 -9.02104e+04 1.43725e+05 2.91176e+02 9.27711e+01 Constr. rmsd 2.88811e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6111999 vol min/aver 0.309! load imb.: force 11.6% pme mesh/force 1.117 Step Time 6112000 12224.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41852e+03 2.40579e+04 1.78028e+04 1.80513e+02 3.35106e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60347e+04 -1.79042e+03 -2.60281e+05 6.04366e+02 -1.45622e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46194e+04 -9.10022e+04 1.43783e+05 2.92354e+02 3.69242e+01 Constr. rmsd 2.89265e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6112999 vol min/aver 0.337! load imb.: force 11.1% pme mesh/force 1.157 Step Time 6113000 12226.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33558e+03 2.43372e+04 1.79055e+04 1.93361e+02 3.42953e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61007e+04 -2.55144e+03 -2.59800e+05 6.30318e+02 -1.45419e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49796e+04 -9.04391e+04 1.43896e+05 2.94282e+02 -3.62232e+01 Constr. rmsd 2.97635e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6113999 vol min/aver 0.348! load imb.: force 13.0% pme mesh/force 1.176 Step Time 6114000 12228.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58515e+03 2.45958e+04 1.79289e+04 1.58452e+02 3.41378e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58059e+04 -2.79823e+03 -2.58518e+05 6.30781e+02 -1.44197e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55462e+04 -8.86511e+04 1.43977e+05 2.97315e+02 -1.55531e+02 Constr. rmsd 2.97870e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6114999 vol min/aver 0.338! load imb.: force 8.5% pme mesh/force 1.138 Step Time 6115000 12230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50301e+03 2.45215e+04 1.79067e+04 2.01375e+02 3.43500e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62103e+04 -2.43301e+03 -2.59147e+05 6.41507e+02 -1.44160e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47779e+04 -8.93825e+04 1.43892e+05 2.93203e+02 3.61081e+02 Constr. rmsd 3.20464e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6115999 vol min/aver 0.335! load imb.: force 11.8% pme mesh/force 1.091 Step Time 6116000 12232.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50705e+03 2.47740e+04 1.79009e+04 1.90395e+02 3.40359e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60680e+04 -1.81128e+03 -2.59985e+05 6.39271e+02 -1.44314e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49656e+04 -8.93479e+04 1.43998e+05 2.94207e+02 6.41169e+01 Constr. rmsd 2.91192e-06 DD step 6116999 vol min/aver 0.347 load imb.: force 12.5% pme mesh/force 1.135 Step Time 6117000 12234.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71949e+03 2.46048e+04 1.78696e+04 2.23210e+02 3.43616e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61370e+04 -2.13771e+03 -2.59923e+05 6.52857e+02 -1.44418e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51550e+04 -8.92625e+04 1.44002e+05 2.95221e+02 -4.24963e+02 Constr. rmsd 2.96095e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6117999 vol min/aver 0.345! load imb.: force 10.6% pme mesh/force 1.133 Step Time 6118000 12236.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55890e+03 2.45027e+04 1.78563e+04 1.63302e+02 3.48047e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62324e+04 -2.16392e+03 -2.59980e+05 6.02755e+02 -1.44747e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50813e+04 -8.96658e+04 1.43967e+05 2.94827e+02 -2.20580e+02 Constr. rmsd 2.99770e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 6118999 vol min/aver 0.359! load imb.: force 10.0% pme mesh/force 1.173 Step Time 6119000 12238.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70021e+03 2.44650e+04 1.77464e+04 1.64328e+02 3.46988e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59764e+04 -1.84806e+03 -2.59706e+05 6.51203e+02 -1.44381e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56005e+04 -8.87803e+04 1.43931e+05 2.97606e+02 -2.80835e+02 Constr. rmsd 3.00093e-06 DD step 6119999 vol min/aver 0.358 load imb.: force 11.3% pme mesh/force 1.214 Step Time 6120000 12240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70519e+03 2.44888e+04 1.78451e+04 1.87294e+02 3.35605e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59566e+04 -2.46682e+03 -2.58795e+05 6.31896e+02 -1.44090e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54393e+04 -8.86512e+04 1.43938e+05 2.96743e+02 1.55164e+02 Constr. rmsd 2.98401e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6120999 vol min/aver 0.363! load imb.: force 12.4% pme mesh/force 1.101 Step Time 6121000 12242.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44087e+03 2.45651e+04 1.78739e+04 2.27561e+02 3.42716e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59540e+04 -2.40546e+03 -2.59078e+05 6.41017e+02 -1.44354e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55512e+04 -8.88026e+04 1.43980e+05 2.97342e+02 1.77321e+02 Constr. rmsd 2.93408e-06 DD step 6121999 vol min/aver 0.358 load imb.: force 11.2% pme mesh/force 1.190 Step Time 6122000 12244.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45344e+03 2.40946e+04 1.77801e+04 1.62563e+02 3.40699e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63192e+04 -2.28624e+03 -2.59668e+05 6.19197e+02 -1.45118e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45466e+04 -9.05718e+04 1.44080e+05 2.91965e+02 -1.25003e+02 Constr. rmsd 3.03559e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6122999 vol min/aver 0.343! load imb.: force 11.6% pme mesh/force 1.103 Step Time 6123000 12246.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49128e+03 2.46207e+04 1.78140e+04 1.74701e+02 3.38766e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61440e+04 -1.64686e+03 -2.59768e+05 6.43345e+02 -1.44140e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50121e+04 -8.91275e+04 1.44182e+05 2.94456e+02 4.29054e+02 Constr. rmsd 2.91565e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6123999 vol min/aver 0.318! load imb.: force 10.3% pme mesh/force 1.137 Step Time 6124000 12248.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62671e+03 2.43075e+04 1.79632e+04 2.10985e+02 3.51692e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61020e+04 -2.83394e+03 -2.58818e+05 6.33816e+02 -1.44291e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52309e+04 -8.90601e+04 1.44168e+05 2.95628e+02 -3.10143e+02 Constr. rmsd 2.99175e-06 DD step 6124999 vol min/aver 0.311 load imb.: force 12.9% pme mesh/force 1.135 Step Time 6125000 12250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46129e+03 2.43110e+04 1.77687e+04 1.58964e+02 3.39874e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62461e+04 -2.52470e+03 -2.58953e+05 6.41099e+02 -1.44492e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56978e+04 -8.87943e+04 1.44215e+05 2.98127e+02 -5.26797e+01 Constr. rmsd 3.21663e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6125999 vol min/aver 0.310! load imb.: force 9.8% pme mesh/force 1.137 Step Time 6126000 12252.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41507e+03 2.44649e+04 1.79003e+04 1.90172e+02 3.35982e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62067e+04 -2.32423e+03 -2.59128e+05 6.43452e+02 -1.44271e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51252e+04 -8.91462e+04 1.44379e+05 2.95062e+02 8.46898e+01 Constr. rmsd 3.21158e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6126999 vol min/aver 0.308! load imb.: force 13.8% pme mesh/force 1.113 Step Time 6127000 12254.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50057e+03 2.41202e+04 1.79514e+04 1.64743e+02 3.48640e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63703e+04 -2.82890e+03 -2.59113e+05 6.10301e+02 -1.44738e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54538e+04 -8.92838e+04 1.44355e+05 2.96821e+02 2.67298e+01 Constr. rmsd 3.01461e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6127999 vol min/aver 0.323! load imb.: force 8.9% pme mesh/force 1.177 Step Time 6128000 12256.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33533e+03 2.39350e+04 1.78312e+04 1.79103e+02 3.49202e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61840e+04 -2.32792e+03 -2.59409e+05 6.14281e+02 -1.45166e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43591e+04 -9.08074e+04 1.44349e+05 2.90961e+02 6.67317e+02 Constr. rmsd 2.96159e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6128999 vol min/aver 0.324! load imb.: force 10.7% pme mesh/force 1.143 Step Time 6129000 12258.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49316e+03 2.40730e+04 1.77008e+04 1.78431e+02 3.40604e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65153e+04 -2.31867e+03 -2.59608e+05 6.12984e+02 -1.44947e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59682e+04 -8.89787e+04 1.44446e+05 2.99574e+02 -9.63078e+01 Constr. rmsd 3.01225e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6129999 vol min/aver 0.330! load imb.: force 9.6% pme mesh/force 1.130 Step Time 6130000 12260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45908e+03 2.45455e+04 1.78743e+04 2.05595e+02 3.53648e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62105e+04 -2.35373e+03 -2.59012e+05 6.20330e+02 -1.43914e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48116e+04 -8.91023e+04 1.44494e+05 2.93383e+02 1.45870e+02 Constr. rmsd 2.84497e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6130999 vol min/aver 0.338! load imb.: force 12.2% pme mesh/force 1.101 Step Time 6131000 12262.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29437e+03 2.44409e+04 1.79531e+04 1.80787e+02 3.44455e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63393e+04 -2.08415e+03 -2.60228e+05 6.00569e+02 -1.45058e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44194e+04 -9.06387e+04 1.44576e+05 2.91284e+02 1.81684e+02 Constr. rmsd 2.96102e-06 DD step 6131999 vol min/aver 0.332 load imb.: force 8.2% pme mesh/force 1.128 Step Time 6132000 12264.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48058e+03 2.43099e+04 1.77227e+04 1.76361e+02 3.45052e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63688e+04 -2.25438e+03 -2.59847e+05 6.47572e+02 -1.44945e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52506e+04 -8.96945e+04 1.44381e+05 2.95733e+02 -6.19263e+02 Constr. rmsd 2.99049e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6132999 vol min/aver 0.333! load imb.: force 12.6% pme mesh/force 1.102 Step Time 6133000 12266.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40727e+03 2.43973e+04 1.78051e+04 2.12061e+02 3.44427e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60898e+04 -1.78031e+03 -2.60068e+05 6.55395e+02 -1.44837e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48594e+04 -8.99776e+04 1.44461e+05 2.93639e+02 4.49848e+02 Constr. rmsd 3.06273e-06 DD step 6133999 vol min/aver 0.321 load imb.: force 13.3% pme mesh/force 1.129 Step Time 6134000 12268.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50795e+03 2.40513e+04 1.78442e+04 1.90014e+02 3.45921e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62982e+04 -1.84602e+03 -2.59672e+05 6.59731e+02 -1.44507e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46847e+04 -8.98225e+04 1.44420e+05 2.92704e+02 9.46869e+01 Constr. rmsd 2.96349e-06 DD step 6134999 vol min/aver 0.328 load imb.: force 12.6% pme mesh/force 1.144 Step Time 6135000 12270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55914e+03 2.47637e+04 1.78678e+04 1.83028e+02 3.49851e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61402e+04 -1.97670e+03 -2.59331e+05 6.05847e+02 -1.43690e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51965e+04 -8.84933e+04 1.44634e+05 2.95443e+02 4.71291e+02 Constr. rmsd 3.05881e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6135999 vol min/aver 0.313! load imb.: force 10.2% pme mesh/force 1.140 Step Time 6136000 12272.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31708e+03 2.41020e+04 1.78588e+04 1.93505e+02 3.41856e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62137e+04 -1.87154e+03 -2.59853e+05 6.33307e+02 -1.44987e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54081e+04 -8.95792e+04 1.44753e+05 2.96576e+02 6.95583e+01 Constr. rmsd 3.05837e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6136999 vol min/aver 0.328! load imb.: force 11.1% pme mesh/force 1.138 Step Time 6137000 12274.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55599e+03 2.39463e+04 1.80049e+04 1.69535e+02 3.45618e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62412e+04 -1.71150e+03 -2.59409e+05 6.15696e+02 -1.44131e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52621e+04 -8.88687e+04 1.44568e+05 2.95794e+02 1.36789e+02 Constr. rmsd 2.99725e-06 DD step 6137999 vol min/aver 0.334 load imb.: force 9.8% pme mesh/force 1.169 Step Time 6138000 12276.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46944e+03 2.42370e+04 1.80114e+04 2.33385e+02 3.44353e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63851e+04 -2.51333e+03 -2.59348e+05 6.38428e+02 -1.44444e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54273e+04 -8.90162e+04 1.44790e+05 2.96679e+02 -9.34244e+01 Constr. rmsd 2.99543e-06 DD step 6138999 vol min/aver 0.332 load imb.: force 11.0% pme mesh/force 1.142 Step Time 6139000 12278.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56971e+03 2.46909e+04 1.78842e+04 1.84894e+02 3.35168e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61589e+04 -2.90179e+03 -2.58915e+05 6.08598e+02 -1.44368e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47500e+04 -8.96178e+04 1.44835e+05 2.93053e+02 -8.93357e+02 Constr. rmsd 2.97375e-06 DD step 6139999 vol min/aver 0.341 load imb.: force 9.5% pme mesh/force 1.092 Step Time 6140000 12280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42210e+03 2.43875e+04 1.80491e+04 2.01324e+02 3.35941e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62437e+04 -2.03238e+03 -2.59611e+05 6.27255e+02 -1.44353e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49436e+04 -8.94091e+04 1.44794e+05 2.94090e+02 -3.02557e+02 Constr. rmsd 2.93027e-06 DD step 6140999 vol min/aver 0.335 load imb.: force 8.9% pme mesh/force 1.106 Step Time 6141000 12282.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35665e+03 2.43369e+04 1.78211e+04 2.00219e+02 3.48767e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61789e+04 -2.17071e+03 -2.59335e+05 6.47935e+02 -1.44477e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50583e+04 -8.94184e+04 1.44812e+05 2.94704e+02 2.47858e+02 Constr. rmsd 2.95446e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6141999 vol min/aver 0.325! load imb.: force 16.3% pme mesh/force 1.073 Step Time 6142000 12284.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44878e+03 2.41441e+04 1.79242e+04 1.88012e+02 3.34131e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63462e+04 -2.23792e+03 -2.59635e+05 5.95065e+02 -1.44885e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53796e+04 -8.95058e+04 1.44987e+05 2.96423e+02 3.90157e+02 Constr. rmsd 2.91596e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6142999 vol min/aver 0.312! load imb.: force 9.2% pme mesh/force 1.142 Step Time 6143000 12286.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62495e+03 2.39272e+04 1.78964e+04 1.69931e+02 3.43431e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63114e+04 -2.18059e+03 -2.60128e+05 6.12786e+02 -1.45331e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53797e+04 -8.99517e+04 1.45051e+05 2.96424e+02 -5.04133e+02 Constr. rmsd 2.91203e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6143999 vol min/aver 0.308! load imb.: force 10.5% pme mesh/force 1.106 Step Time 6144000 12288.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23909e+03 2.41661e+04 1.79105e+04 1.83607e+02 3.40570e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61827e+04 -1.88336e+03 -2.60102e+05 5.74560e+02 -1.45324e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48560e+04 -9.04676e+04 1.45171e+05 2.93621e+02 6.79650e+02 Constr. rmsd 2.94624e-06 DD step 6144999 vol min/aver 0.312 load imb.: force 9.6% pme mesh/force 1.101 Step Time 6145000 12290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34276e+03 2.41957e+04 1.76820e+04 1.53687e+02 3.38914e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63578e+04 -1.79869e+03 -2.60016e+05 6.56535e+02 -1.45037e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56088e+04 -8.94287e+04 1.45138e+05 2.97650e+02 4.48421e+02 Constr. rmsd 3.08017e-06 DD step 6145999 vol min/aver 0.328 load imb.: force 10.2% pme mesh/force 1.090 Step Time 6146000 12292.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42680e+03 2.43232e+04 1.80029e+04 2.04427e+02 3.41762e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62333e+04 -1.55940e+03 -2.60449e+05 6.23915e+02 -1.44777e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52607e+04 -8.95158e+04 1.45106e+05 2.95787e+02 1.22815e+02 Constr. rmsd 2.96222e-06 DD step 6146999 vol min/aver 0.323 load imb.: force 10.7% pme mesh/force 1.101 Step Time 6147000 12294.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62938e+03 2.44997e+04 1.80417e+04 2.36525e+02 3.36256e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62869e+04 -2.53619e+03 -2.59003e+05 6.46262e+02 -1.43836e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51954e+04 -8.86404e+04 1.45013e+05 2.95437e+02 -1.71027e+02 Constr. rmsd 2.94357e-06 DD step 6147999 vol min/aver 0.323 load imb.: force 9.6% pme mesh/force 1.123 Step Time 6148000 12296.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59082e+03 2.43004e+04 1.79765e+04 1.65153e+02 3.43378e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64698e+04 -1.82605e+03 -2.59228e+05 6.86039e+02 -1.43431e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59688e+04 -8.74623e+04 1.44971e+05 2.99577e+02 -1.91086e+02 Constr. rmsd 3.06899e-06 DD step 6148999 vol min/aver 0.339 load imb.: force 10.6% pme mesh/force 1.125 Step Time 6149000 12298.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41280e+03 2.44777e+04 1.81340e+04 2.23744e+02 3.49615e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63270e+04 -1.66424e+03 -2.59726e+05 6.20851e+02 -1.43698e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57437e+04 -8.79540e+04 1.45040e+05 2.98373e+02 3.42714e+02 Constr. rmsd 2.96113e-06 DD step 6149999 vol min/aver 0.335 load imb.: force 9.6% pme mesh/force 1.105 Step Time 6150000 12300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52700e+03 2.44928e+04 1.80227e+04 1.82149e+02 3.39294e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63938e+04 -2.41629e+03 -2.59190e+05 6.51693e+02 -1.43943e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48602e+04 -8.90831e+04 1.45162e+05 2.93643e+02 1.11378e+02 Constr. rmsd 2.90909e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6150999 vol min/aver 0.322! load imb.: force 9.4% pme mesh/force 1.109 Step Time 6151000 12302.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54058e+03 2.44462e+04 1.79646e+04 1.83654e+02 3.45788e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63658e+04 -2.75637e+03 -2.58858e+05 6.51054e+02 -1.44004e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51942e+04 -8.88103e+04 1.45153e+05 2.95431e+02 3.91513e+01 Constr. rmsd 3.14506e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6151999 vol min/aver 0.318! load imb.: force 12.2% pme mesh/force 1.110 Step Time 6152000 12304.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64575e+03 2.42616e+04 1.79883e+04 2.21500e+02 3.47298e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62762e+04 -1.84915e+03 -2.59570e+05 6.30634e+02 -1.43922e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57692e+04 -8.81528e+04 1.45192e+05 2.98509e+02 1.07524e+02 Constr. rmsd 3.03224e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6152999 vol min/aver 0.316! load imb.: force 11.8% pme mesh/force 1.102 Step Time 6153000 12306.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45047e+03 2.41981e+04 1.79398e+04 1.50850e+02 3.56690e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63413e+04 -2.30591e+03 -2.58866e+05 6.16272e+02 -1.43908e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48033e+04 -8.91048e+04 1.45255e+05 2.93339e+02 1.17038e+02 Constr. rmsd 3.00220e-06 DD step 6153999 vol min/aver 0.317 load imb.: force 8.4% pme mesh/force 1.137 Step Time 6154000 12308.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27264e+03 2.41817e+04 1.79587e+04 2.04705e+02 3.48316e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62562e+04 -1.88148e+03 -2.59698e+05 6.59140e+02 -1.44564e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56601e+04 -8.89035e+04 1.45375e+05 2.97925e+02 1.50678e+02 Constr. rmsd 3.10991e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6154999 vol min/aver 0.319! load imb.: force 10.1% pme mesh/force 1.115 Step Time 6155000 12310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50272e+03 2.43205e+04 1.79295e+04 1.82354e+02 3.47133e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63168e+04 -2.62791e+03 -2.58719e+05 6.28145e+02 -1.43996e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58278e+04 -8.81679e+04 1.45266e+05 2.98823e+02 -6.28203e+02 Constr. rmsd 3.18384e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6155999 vol min/aver 0.335! load imb.: force 9.3% pme mesh/force 1.119 Step Time 6156000 12312.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33776e+03 2.41747e+04 1.79456e+04 1.93651e+02 3.36333e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60124e+04 -2.39703e+03 -2.58504e+05 6.25265e+02 -1.44249e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50079e+04 -8.92407e+04 1.45338e+05 2.94434e+02 -1.63350e+02 Constr. rmsd 3.00600e-06 DD step 6156999 vol min/aver 0.329 load imb.: force 8.6% pme mesh/force 1.115 Step Time 6157000 12314.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51366e+03 2.39063e+04 1.80083e+04 1.81624e+02 3.43193e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60705e+04 -1.52599e+03 -2.60497e+05 6.26243e+02 -1.45285e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51431e+04 -9.01417e+04 1.45326e+05 2.95157e+02 1.77511e+02 Constr. rmsd 2.93933e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 6157999 vol min/aver 0.350! load imb.: force 10.0% pme mesh/force 1.089 Step Time 6158000 12316.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56377e+03 2.39614e+04 1.78922e+04 1.97880e+02 3.31301e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60401e+04 -1.96891e+03 -2.59855e+05 5.85005e+02 -1.45271e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52253e+04 -9.00453e+04 1.45498e+05 2.95597e+02 1.44124e+01 Constr. rmsd 3.12060e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6158999 vol min/aver 0.345! load imb.: force 19.2% pme mesh/force 1.057 Step Time 6159000 12318.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62892e+03 2.40386e+04 1.79665e+04 1.55775e+02 3.44044e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60178e+04 -2.25551e+03 -2.59654e+05 6.30509e+02 -1.45031e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59195e+04 -8.91113e+04 1.45634e+05 2.99313e+02 3.98002e+02 Constr. rmsd 2.93590e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6159999 vol min/aver 0.335! load imb.: force 10.2% pme mesh/force 1.203 Step Time 6160000 12320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35821e+03 2.42109e+04 1.78528e+04 2.08374e+02 3.46489e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61482e+04 -2.67817e+03 -2.59060e+05 6.28726e+02 -1.44866e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60232e+04 -8.88429e+04 1.45502e+05 2.99869e+02 1.76596e+02 Constr. rmsd 3.04922e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6160999 vol min/aver 0.317! load imb.: force 15.2% pme mesh/force 1.127 Step Time 6161000 12322.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42686e+03 2.43084e+04 1.79709e+04 1.77192e+02 3.37255e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59656e+04 -2.06975e+03 -2.59811e+05 6.35525e+02 -1.45024e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54019e+04 -8.96218e+04 1.45627e+05 2.96543e+02 -9.42175e+01 Constr. rmsd 3.05705e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6161999 vol min/aver 0.316! load imb.: force 9.2% pme mesh/force 1.204 Step Time 6162000 12324.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55631e+03 2.46807e+04 1.78836e+04 1.33221e+02 3.37346e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60621e+04 -2.57606e+03 -2.58201e+05 6.43854e+02 -1.43444e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56228e+04 -8.78209e+04 1.45563e+05 2.97725e+02 3.81902e+01 Constr. rmsd 3.05469e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6162999 vol min/aver 0.314! load imb.: force 13.7% pme mesh/force 1.137 Step Time 6163000 12326.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30534e+03 2.43011e+04 1.80332e+04 1.84998e+02 3.40839e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59198e+04 -1.57205e+03 -2.59486e+05 6.45732e+02 -1.44259e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56342e+04 -8.86251e+04 1.45690e+05 2.97786e+02 4.30691e+01 Constr. rmsd 2.98676e-06 DD step 6163999 vol min/aver 0.305 load imb.: force 8.3% pme mesh/force 1.182 Step Time 6164000 12328.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68020e+03 2.40777e+04 1.80179e+04 2.05146e+02 3.53387e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60567e+04 -1.59799e+03 -2.59513e+05 6.20485e+02 -1.43919e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60902e+04 -8.78289e+04 1.45791e+05 3.00227e+02 5.94180e+02 Constr. rmsd 3.06832e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6164999 vol min/aver 0.297! load imb.: force 7.7% pme mesh/force 1.167 Step Time 6165000 12330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49056e+03 2.47064e+04 1.78777e+04 2.14438e+02 3.43166e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60803e+04 -2.68846e+03 -2.58766e+05 6.87191e+02 -1.43966e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58636e+04 -8.81024e+04 1.45672e+05 2.99014e+02 1.40531e+02 Constr. rmsd 2.98622e-06 DD step 6165999 vol min/aver 0.306 load imb.: force 13.6% pme mesh/force 1.135 Step Time 6166000 12332.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51008e+03 2.49282e+04 1.79754e+04 1.86296e+02 3.31730e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60897e+04 -3.02106e+03 -2.58347e+05 6.48227e+02 -1.43713e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53198e+04 -8.83932e+04 1.45706e+05 2.96103e+02 -4.99014e+02 Constr. rmsd 2.99131e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6166999 vol min/aver 0.316! load imb.: force 11.2% pme mesh/force 1.117 Step Time 6167000 12334.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32601e+03 2.42544e+04 1.80675e+04 1.59626e+02 3.44149e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59283e+04 -2.28449e+03 -2.59049e+05 5.96902e+02 -1.44559e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47571e+04 -8.98022e+04 1.45811e+05 2.93092e+02 2.62116e+02 Constr. rmsd 2.99035e-06 DD step 6167999 vol min/aver 0.288 load imb.: force 14.1% pme mesh/force 1.152 Step Time 6168000 12336.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42444e+03 2.41618e+04 1.82143e+04 1.63571e+02 3.42231e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57453e+04 -2.31657e+03 -2.58586e+05 6.39518e+02 -1.44131e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52984e+04 -8.88330e+04 1.45850e+05 2.95989e+02 -3.25865e+00 Constr. rmsd 3.15587e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6168999 vol min/aver 0.292! load imb.: force 9.3% pme mesh/force 1.207 Step Time 6169000 12338.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32359e+03 2.43995e+04 1.81047e+04 2.35751e+02 3.39428e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58839e+04 -2.51748e+03 -2.58769e+05 5.72332e+02 -1.44372e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50348e+04 -8.93376e+04 1.45837e+05 2.94578e+02 -7.41536e+01 Constr. rmsd 2.97377e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6169999 vol min/aver 0.305! load imb.: force 11.0% pme mesh/force 1.134 Step Time 6170000 12340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.75892e+03 2.34546e+04 1.78029e+04 2.28127e+02 3.45208e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59119e+04 -2.50142e+03 -2.58968e+05 6.29956e+02 -1.45231e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53700e+04 -8.98607e+04 1.45947e+05 2.96372e+02 -3.50870e+02 Constr. rmsd 2.87533e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6170999 vol min/aver 0.311! load imb.: force 11.1% pme mesh/force 1.171 Step Time 6171000 12342.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43322e+03 2.42906e+04 1.80958e+04 1.91064e+02 3.52723e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60533e+04 -2.02881e+03 -2.59950e+05 6.12061e+02 -1.44776e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54201e+04 -8.93555e+04 1.46061e+05 2.96640e+02 2.88550e+01 Constr. rmsd 2.98745e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6171999 vol min/aver 0.321! load imb.: force 12.8% pme mesh/force 1.153 Step Time 6172000 12344.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60412e+03 2.37866e+04 1.79665e+04 1.62691e+02 3.44757e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61904e+04 -2.53780e+03 -2.59362e+05 6.37291e+02 -1.45105e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48842e+04 -9.02206e+04 1.45966e+05 2.93772e+02 -3.92381e+02 Constr. rmsd 3.15128e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6172999 vol min/aver 0.314! load imb.: force 10.5% pme mesh/force 1.177 Step Time 6173000 12346.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45836e+03 2.38724e+04 1.76035e+04 1.64637e+02 3.43750e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61451e+04 -2.28451e+03 -2.59485e+05 6.80850e+02 -1.45407e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49668e+04 -9.04405e+04 1.46233e+05 2.94214e+02 5.47017e+01 Constr. rmsd 3.01153e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6173999 vol min/aver 0.292! load imb.: force 12.4% pme mesh/force 1.146 Step Time 6174000 12348.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41355e+03 2.42456e+04 1.78555e+04 1.88220e+02 3.37487e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59374e+04 -2.22066e+03 -2.59843e+05 6.38833e+02 -1.45409e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50440e+04 -9.03652e+04 1.46213e+05 2.94627e+02 2.64928e+02 Constr. rmsd 3.00037e-06 DD step 6174999 vol min/aver 0.306 load imb.: force 9.7% pme mesh/force 1.197 Step Time 6175000 12350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37620e+03 2.43995e+04 1.76316e+04 2.12798e+02 3.48220e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62116e+04 -2.14299e+03 -2.59660e+05 5.88947e+02 -1.44901e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49466e+04 -8.99540e+04 1.46181e+05 2.94106e+02 5.52796e+02 Constr. rmsd 3.02652e-06 DD step 6175999 vol min/aver 0.309 load imb.: force 11.3% pme mesh/force 1.137 Step Time 6176000 12352.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42382e+03 2.44998e+04 1.78964e+04 1.81194e+02 3.44231e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61692e+04 -2.82171e+03 -2.59338e+05 6.90784e+02 -1.44856e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51708e+04 -8.96852e+04 1.46260e+05 2.95306e+02 -2.55916e+02 Constr. rmsd 3.02594e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6176999 vol min/aver 0.301! load imb.: force 10.2% pme mesh/force 1.161 Step Time 6177000 12354.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47196e+03 2.46451e+04 1.77817e+04 1.75201e+02 3.45501e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60876e+04 -3.22088e+03 -2.58809e+05 5.98994e+02 -1.44814e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50039e+04 -8.98100e+04 1.46304e+05 2.94413e+02 -1.10179e+02 Constr. rmsd 3.07503e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6177999 vol min/aver 0.309! load imb.: force 10.8% pme mesh/force 1.143 Step Time 6178000 12356.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49639e+03 2.47711e+04 1.79613e+04 1.99020e+02 3.38449e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59952e+04 -2.80229e+03 -2.58531e+05 6.27247e+02 -1.43898e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58943e+04 -8.80041e+04 1.46222e+05 2.99178e+02 -2.64933e+02 Constr. rmsd 3.09498e-06 DD step 6178999 vol min/aver 0.289 load imb.: force 10.1% pme mesh/force 1.210 Step Time 6179000 12358.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66733e+03 2.44364e+04 1.78302e+04 2.22528e+02 3.41425e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63104e+04 -2.19840e+03 -2.58881e+05 6.87064e+02 -1.43511e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59806e+04 -8.75306e+04 1.46255e+05 2.99640e+02 3.84237e+01 Constr. rmsd 3.15673e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6179999 vol min/aver 0.295! load imb.: force 13.9% pme mesh/force 1.061 Step Time 6180000 12360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44268e+03 2.47136e+04 1.81091e+04 2.27049e+02 3.32581e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61090e+04 -3.53956e+03 -2.58090e+05 6.17559e+02 -1.44085e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62940e+04 -8.77910e+04 1.46381e+05 3.01318e+02 -1.70387e+02 Constr. rmsd 2.90290e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6180999 vol min/aver 0.302! load imb.: force 9.4% pme mesh/force 1.161 Step Time 6181000 12362.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28321e+03 2.44363e+04 1.78275e+04 1.61416e+02 3.38474e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60105e+04 -2.61318e+03 -2.58236e+05 6.14758e+02 -1.44131e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.66106e+04 -8.75200e+04 1.46270e+05 3.03013e+02 -1.24036e+01 Constr. rmsd 2.94862e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6181999 vol min/aver 0.285! load imb.: force 12.1% pme mesh/force 1.146 Step Time 6182000 12364.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32224e+03 2.42295e+04 1.79713e+04 2.19847e+02 3.41209e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61560e+04 -2.20697e+03 -2.59487e+05 5.98255e+02 -1.44785e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62060e+04 -8.85791e+04 1.46353e+05 3.00847e+02 -3.45423e+01 Constr. rmsd 3.03731e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6182999 vol min/aver 0.288! load imb.: force 11.1% pme mesh/force 1.125 Step Time 6183000 12366.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23399e+03 2.47435e+04 1.77568e+04 1.72124e+02 3.40858e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60207e+04 -2.20280e+03 -2.58580e+05 6.21144e+02 -1.43826e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55777e+04 -8.82478e+04 1.46265e+05 2.97484e+02 3.63838e+02 Constr. rmsd 3.17430e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6183999 vol min/aver 0.309! load imb.: force 10.3% pme mesh/force 1.176 Step Time 6184000 12368.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47483e+03 2.43146e+04 1.78425e+04 2.11046e+02 3.49857e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59658e+04 -2.65344e+03 -2.57822e+05 6.19421e+02 -1.43548e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49871e+04 -8.85612e+04 1.46398e+05 2.94323e+02 -1.30841e+02 Constr. rmsd 3.07988e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6184999 vol min/aver 0.294! load imb.: force 10.9% pme mesh/force 1.078 Step Time 6185000 12370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43947e+03 2.41591e+04 1.78417e+04 1.82421e+02 3.43081e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60670e+04 -2.19885e+03 -2.58928e+05 5.89569e+02 -1.44416e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51455e+04 -8.92709e+04 1.46387e+05 2.95171e+02 9.57756e+01 Constr. rmsd 2.84860e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6185999 vol min/aver 0.301! load imb.: force 13.7% pme mesh/force 1.129 Step Time 6186000 12372.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47112e+03 2.41982e+04 1.78397e+04 1.90287e+02 3.54068e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63418e+04 -2.58619e+03 -2.59338e+05 6.07527e+02 -1.44734e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52390e+04 -8.94954e+04 1.46595e+05 2.95671e+02 8.09105e+01 Constr. rmsd 3.00578e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6186999 vol min/aver 0.285! load imb.: force 10.9% pme mesh/force 1.138 Step Time 6187000 12374.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55366e+03 2.45911e+04 1.79102e+04 2.01302e+02 3.34491e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60996e+04 -2.05280e+03 -2.59450e+05 6.04594e+02 -1.44198e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53783e+04 -8.88194e+04 1.46595e+05 2.96416e+02 -1.59323e+01 Constr. rmsd 2.88721e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6187999 vol min/aver 0.285! load imb.: force 8.5% pme mesh/force 1.130 Step Time 6188000 12376.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64337e+03 2.43196e+04 1.78738e+04 1.78864e+02 3.42731e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61716e+04 -2.42562e+03 -2.59240e+05 5.75043e+02 -1.44476e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.65928e+04 -8.78828e+04 1.46663e+05 3.02917e+02 -2.13194e+02 Constr. rmsd 3.13314e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6188999 vol min/aver 0.272! load imb.: force 8.6% pme mesh/force 1.107 Step Time 6189000 12378.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49748e+03 2.42866e+04 1.80262e+04 2.08396e+02 3.41694e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62024e+04 -2.86980e+03 -2.57986e+05 6.11137e+02 -1.43607e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58167e+04 -8.77902e+04 1.46455e+05 2.98763e+02 -9.50584e+01 Constr. rmsd 3.11699e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6189999 vol min/aver 0.278! load imb.: force 11.0% pme mesh/force 1.131 Step Time 6190000 12380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59251e+03 2.47656e+04 1.77196e+04 1.32313e+02 3.45766e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61504e+04 -2.64642e+03 -2.58162e+05 6.02764e+02 -1.43388e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57141e+04 -8.76737e+04 1.46551e+05 2.98214e+02 -3.91568e+01 Constr. rmsd 3.18782e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6190999 vol min/aver 0.290! load imb.: force 8.2% pme mesh/force 1.130 Step Time 6191000 12382.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29173e+03 2.42090e+04 1.78144e+04 2.02818e+02 3.39254e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60989e+04 -2.50140e+03 -2.58788e+05 6.09490e+02 -1.44670e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57647e+04 -8.89055e+04 1.46554e+05 2.98484e+02 4.76193e+01 Constr. rmsd 3.03468e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6191999 vol min/aver 0.297! load imb.: force 10.1% pme mesh/force 1.144 Step Time 6192000 12384.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52084e+03 2.43667e+04 1.78834e+04 1.83660e+02 3.48909e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62757e+04 -2.21349e+03 -2.58582e+05 6.21216e+02 -1.43455e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48664e+04 -8.85885e+04 1.46632e+05 2.93677e+02 -4.20426e+02 Constr. rmsd 2.95792e-06 DD step 6192999 vol min/aver 0.289 load imb.: force 11.4% pme mesh/force 1.123 Step Time 6193000 12386.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47489e+03 2.46510e+04 1.79671e+04 1.89535e+02 3.45820e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61575e+04 -2.68016e+03 -2.58545e+05 6.23212e+02 -1.43703e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57785e+04 -8.79250e+04 1.46811e+05 2.98558e+02 4.38691e+01 Constr. rmsd 3.14301e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6193999 vol min/aver 0.311! load imb.: force 9.3% pme mesh/force 1.101 Step Time 6194000 12388.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56062e+03 2.42332e+04 1.79492e+04 1.63655e+02 3.45131e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63091e+04 -2.17455e+03 -2.59567e+05 6.38584e+02 -1.44436e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55112e+04 -8.89248e+04 1.46948e+05 2.97128e+02 1.48229e+02 Constr. rmsd 3.07875e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6194999 vol min/aver 0.321! load imb.: force 10.4% pme mesh/force 1.138 Step Time 6195000 12390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59100e+03 2.41147e+04 1.76986e+04 1.92905e+02 3.36651e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63833e+04 -2.40610e+03 -2.59382e+05 6.51988e+02 -1.44790e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50590e+04 -8.97306e+04 1.46852e+05 2.94707e+02 -2.66104e+01 Constr. rmsd 3.09575e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6195999 vol min/aver 0.325! load imb.: force 12.4% pme mesh/force 1.122 Step Time 6196000 12392.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60301e+03 2.41796e+04 1.79946e+04 2.35262e+02 3.32307e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62103e+04 -2.38018e+03 -2.59262e+05 5.91818e+02 -1.44504e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54520e+04 -8.90522e+04 1.46782e+05 2.96811e+02 -1.36067e+02 Constr. rmsd 3.02691e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6196999 vol min/aver 0.334! load imb.: force 9.9% pme mesh/force 1.158 Step Time 6197000 12394.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55720e+03 2.43773e+04 1.77353e+04 1.79164e+02 3.39131e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63679e+04 -2.48512e+03 -2.58742e+05 6.46594e+02 -1.43972e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57166e+04 -8.82555e+04 1.46829e+05 2.98227e+02 1.30741e+02 Constr. rmsd 2.99234e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6197999 vol min/aver 0.327! load imb.: force 14.4% pme mesh/force 1.194 Step Time 6198000 12396.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51798e+03 2.44564e+04 1.82117e+04 1.65114e+02 3.49037e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62304e+04 -2.46396e+03 -2.58761e+05 5.96324e+02 -1.43556e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59352e+04 -8.76211e+04 1.46767e+05 2.99397e+02 3.39606e+02 Constr. rmsd 2.95246e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6198999 vol min/aver 0.318! load imb.: force 11.4% pme mesh/force 1.168 Step Time 6199000 12398.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63351e+03 2.40328e+04 1.80959e+04 1.73525e+02 3.46391e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64000e+04 -2.97715e+03 -2.58258e+05 6.44444e+02 -1.43792e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54633e+04 -8.83283e+04 1.46800e+05 2.96871e+02 -3.71413e+02 Constr. rmsd 3.10219e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6199999 vol min/aver 0.310! load imb.: force 10.7% pme mesh/force 1.128 Step Time 6200000 12400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48121e+03 2.40136e+04 1.80142e+04 1.79649e+02 3.35650e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60282e+04 -2.26976e+03 -2.59063e+05 6.10307e+02 -1.44649e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55259e+04 -8.91232e+04 1.46835e+05 2.97207e+02 -2.23171e+02 Constr. rmsd 2.86000e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6200999 vol min/aver 0.301! load imb.: force 15.4% pme mesh/force 1.161 Step Time 6201000 12402.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39530e+03 2.42679e+04 1.77859e+04 1.77635e+02 3.52257e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62379e+04 -1.88457e+03 -2.59328e+05 6.29411e+02 -1.44196e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58604e+04 -8.83358e+04 1.46983e+05 2.98997e+02 6.46117e+02 Constr. rmsd 3.09124e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 6201999 vol min/aver 0.296! load imb.: force 8.8% pme mesh/force 1.076 Step Time 6202000 12404.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34404e+03 2.40302e+04 1.79019e+04 1.61770e+02 3.49186e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58910e+04 -3.04534e+03 -2.58392e+05 6.18076e+02 -1.44999e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49086e+04 -9.00902e+04 1.47103e+05 2.93903e+02 -2.44298e+02 Constr. rmsd 2.96973e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6202999 vol min/aver 0.274! load imb.: force 15.6% pme mesh/force 1.105 Step Time 6203000 12406.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58943e+03 2.44263e+04 1.81037e+04 2.60545e+02 3.38165e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60790e+04 -2.41835e+03 -2.58855e+05 6.10858e+02 -1.43822e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47621e+04 -8.90598e+04 1.47155e+05 2.93118e+02 -4.69106e+02 Constr. rmsd 2.97049e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 6203999 vol min/aver 0.273! load imb.: force 10.5% pme mesh/force 1.106 Step Time 6204000 12408.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46303e+03 2.44005e+04 1.79926e+04 1.77400e+02 3.42356e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60950e+04 -2.07306e+03 -2.59718e+05 6.18204e+02 -1.44620e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48688e+04 -8.97516e+04 1.47217e+05 2.93689e+02 -1.58829e+02 Constr. rmsd 2.96384e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6204999 vol min/aver 0.275! load imb.: force 11.0% pme mesh/force 1.144 Step Time 6205000 12410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43048e+03 2.41786e+04 1.79366e+04 2.20874e+02 3.48785e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64146e+04 -1.73004e+03 -2.59445e+05 6.03336e+02 -1.43902e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59937e+04 -8.79087e+04 1.47174e+05 2.99710e+02 3.66970e+02 Constr. rmsd 3.05402e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 6205999 vol min/aver 0.290! load imb.: force 11.9% pme mesh/force 1.137 Step Time 6206000 12412.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58045e+03 2.48129e+04 1.80686e+04 1.99245e+02 3.39649e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62114e+04 -3.01429e+03 -2.57653e+05 6.26301e+02 -1.42772e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62583e+04 -8.65135e+04 1.47207e+05 3.01127e+02 5.90584e+01 Constr. rmsd 3.02637e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6206999 vol min/aver 0.294! load imb.: force 11.9% pme mesh/force 1.110 Step Time 6207000 12414.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55121e+03 2.44715e+04 1.81649e+04 2.28693e+02 3.43306e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60046e+04 -2.61467e+03 -2.58316e+05 6.15131e+02 -1.43462e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61360e+04 -8.73257e+04 1.47143e+05 3.00472e+02 9.49527e+01 Constr. rmsd 2.89437e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6207999 vol min/aver 0.309! load imb.: force 10.1% pme mesh/force 1.118 Step Time 6208000 12416.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55749e+03 2.40937e+04 1.79373e+04 1.95093e+02 3.35886e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58653e+04 -2.19242e+03 -2.58495e+05 5.85049e+02 -1.44095e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57695e+04 -8.83254e+04 1.47095e+05 2.98510e+02 -3.00006e+02 Constr. rmsd 3.10977e-06 DD step 6208999 vol min/aver 0.317 load imb.: force 10.9% pme mesh/force 1.096 Step Time 6209000 12418.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54002e+03 2.42788e+04 1.80864e+04 1.84286e+02 3.47984e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62012e+04 -1.86794e+03 -2.59681e+05 5.92952e+02 -1.44185e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52365e+04 -8.89488e+04 1.47288e+05 2.95658e+02 5.48069e+01 Constr. rmsd 2.97353e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6209999 vol min/aver 0.300! load imb.: force 12.7% pme mesh/force 1.104 Step Time 6210000 12420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50435e+03 2.47114e+04 1.80750e+04 1.77688e+02 3.55919e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61430e+04 -2.52775e+03 -2.58265e+05 6.13211e+02 -1.43009e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59374e+04 -8.70715e+04 1.47334e+05 2.99409e+02 8.82886e+01 Constr. rmsd 3.08041e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6210999 vol min/aver 0.310! load imb.: force 11.7% pme mesh/force 1.126 Step Time 6211000 12422.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43255e+03 2.43894e+04 1.80929e+04 1.85310e+02 3.31771e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60216e+04 -2.56552e+03 -2.58621e+05 5.99890e+02 -1.44147e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57757e+04 -8.83717e+04 1.47284e+05 2.98544e+02 -3.89819e+02 Constr. rmsd 3.09498e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6211999 vol min/aver 0.291! load imb.: force 11.1% pme mesh/force 1.134 Step Time 6212000 12424.00000 Writing checkpoint, step 6212000 at Thu Mar 9 14:20:43 2023 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51766e+03 2.44894e+04 1.80506e+04 1.73199e+02 3.54469e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60876e+04 -1.82088e+03 -2.59177e+05 6.08339e+02 -1.43527e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54311e+04 -8.80957e+04 1.47322e+05 2.96699e+02 5.00479e+02 Constr. rmsd 2.94129e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 6212999 vol min/aver 0.340! load imb.: force 10.0% pme mesh/force 1.085 Step Time 6213000 12426.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42571e+03 2.46946e+04 1.78844e+04 1.91951e+02 3.31951e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60665e+04 -2.61786e+03 -2.58400e+05 6.62873e+02 -1.43772e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52012e+04 -8.85712e+04 1.47313e+05 2.95468e+02 -4.43677e+02 Constr. rmsd 2.97932e-06 DD step 6213999 vol min/aver 0.329 load imb.: force 10.5% pme mesh/force 1.140 Step Time 6214000 12428.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32746e+03 2.42751e+04 1.79525e+04 1.84670e+02 3.47063e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63820e+04 -2.32091e+03 -2.59410e+05 5.86214e+02 -1.44552e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48905e+04 -8.96614e+04 1.47414e+05 2.93806e+02 -8.19468e+01 Constr. rmsd 3.03583e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6214999 vol min/aver 0.338! load imb.: force 10.1% pme mesh/force 1.132 Step Time 6215000 12430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48305e+03 2.43039e+04 1.78511e+04 1.60931e+02 3.45056e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62289e+04 -1.53992e+03 -2.59901e+05 6.02909e+02 -1.44360e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52578e+04 -8.91022e+04 1.47331e+05 2.95771e+02 3.69509e+02 Constr. rmsd 2.91688e-06 DD step 6215999 vol min/aver 0.336 load imb.: force 8.8% pme mesh/force 1.144 Step Time 6216000 12432.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42744e+03 2.41499e+04 1.77993e+04 1.95022e+02 3.49074e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59291e+04 -1.77511e+03 -2.58922e+05 5.94659e+02 -1.44111e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56248e+04 -8.84859e+04 1.47350e+05 2.97736e+02 3.79995e+02 Constr. rmsd 3.11991e-06 DD step 6216999 vol min/aver 0.332 load imb.: force 11.0% pme mesh/force 1.100 Step Time 6217000 12434.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54393e+03 2.43128e+04 1.79299e+04 1.79340e+02 3.45024e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58099e+04 -2.50554e+03 -2.57786e+05 5.78773e+02 -1.43487e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60148e+04 -8.74722e+04 1.47438e+05 2.99824e+02 -7.82083e+01 Constr. rmsd 3.08149e-06 DD step 6217999 vol min/aver 0.331 load imb.: force 11.0% pme mesh/force 1.099 Step Time 6218000 12436.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62523e+03 2.45686e+04 1.80310e+04 2.11498e+02 3.43602e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57302e+04 -3.10902e+03 -2.57655e+05 6.30790e+02 -1.43531e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62614e+04 -8.72692e+04 1.47628e+05 3.01144e+02 -4.24789e+02 Constr. rmsd 3.00439e-06 DD step 6218999 vol min/aver 0.312 load imb.: force 10.1% pme mesh/force 1.139 Step Time 6219000 12438.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51544e+03 2.45831e+04 1.81721e+04 2.14808e+02 3.43110e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56025e+04 -2.16243e+03 -2.57336e+05 6.31001e+02 -1.42349e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51644e+04 -8.71842e+04 1.47571e+05 2.95271e+02 4.28976e+01 Constr. rmsd 3.03789e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6219999 vol min/aver 0.310! load imb.: force 11.6% pme mesh/force 1.116 Step Time 6220000 12440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68232e+03 2.46615e+04 1.79714e+04 2.03023e+02 3.45411e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58506e+04 -2.53584e+03 -2.57983e+05 6.42535e+02 -1.43054e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53307e+04 -8.77230e+04 1.47643e+05 2.96162e+02 -1.61895e+01 Constr. rmsd 2.85363e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6220999 vol min/aver 0.312! load imb.: force 11.4% pme mesh/force 1.146 Step Time 6221000 12442.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64001e+03 2.45823e+04 1.80817e+04 1.82058e+02 3.41566e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62070e+04 -2.38216e+03 -2.58495e+05 6.38758e+02 -1.43129e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56419e+04 -8.74874e+04 1.47738e+05 2.97827e+02 -3.58304e+02 Constr. rmsd 3.06829e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6221999 vol min/aver 0.292! load imb.: force 9.7% pme mesh/force 1.142 Step Time 6222000 12444.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69236e+03 2.44966e+04 1.81106e+04 1.95799e+02 3.39461e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60131e+04 -2.89854e+03 -2.57892e+05 6.06923e+02 -1.43280e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52048e+04 -8.80756e+04 1.47794e+05 2.95488e+02 -3.78084e+02 Constr. rmsd 3.04585e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6222999 vol min/aver 0.299! load imb.: force 9.4% pme mesh/force 1.094 Step Time 6223000 12446.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44528e+03 2.40672e+04 1.81003e+04 2.02746e+02 3.49489e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63512e+04 -1.80437e+03 -2.59814e+05 6.50394e+02 -1.44307e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49176e+04 -8.93891e+04 1.47814e+05 2.93951e+02 3.26312e+02 Constr. rmsd 2.87560e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6223999 vol min/aver 0.294! load imb.: force 9.9% pme mesh/force 1.125 Step Time 6224000 12448.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42260e+03 2.42106e+04 1.80595e+04 1.55267e+02 3.37338e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60508e+04 -2.70773e+03 -2.57920e+05 6.67582e+02 -1.43688e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59037e+04 -8.77843e+04 1.47775e+05 2.99229e+02 2.28416e+00 Constr. rmsd 3.00435e-06 DD step 6224999 vol min/aver 0.303 load imb.: force 13.4% pme mesh/force 1.138 Step Time 6225000 12450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44430e+03 2.42392e+04 1.79470e+04 1.62342e+02 3.55042e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63278e+04 -2.39111e+03 -2.58382e+05 6.55003e+02 -1.43447e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45658e+04 -8.88814e+04 1.47801e+05 2.92067e+02 1.57079e+02 Constr. rmsd 2.92357e-06 DD step 6225999 vol min/aver 0.301 load imb.: force 13.2% pme mesh/force 1.120 Step Time 6226000 12452.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49855e+03 2.44385e+04 1.78718e+04 2.09425e+02 3.43836e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61212e+04 -1.60961e+03 -2.59823e+05 6.05296e+02 -1.44250e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52235e+04 -8.90262e+04 1.47991e+05 2.95588e+02 1.18495e+02 Constr. rmsd 3.08012e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 6226999 vol min/aver 0.337! load imb.: force 9.5% pme mesh/force 1.110 Step Time 6227000 12454.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41856e+03 2.45722e+04 1.77495e+04 1.95276e+02 3.34740e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60518e+04 -2.73229e+03 -2.57394e+05 6.04439e+02 -1.43187e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59817e+04 -8.72051e+04 1.47909e+05 2.99646e+02 -4.22164e+02 Constr. rmsd 3.04085e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6227999 vol min/aver 0.330! load imb.: force 11.4% pme mesh/force 1.093 Step Time 6228000 12456.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54688e+03 2.45591e+04 1.78697e+04 1.92075e+02 3.41975e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60178e+04 -2.60455e+03 -2.58242e+05 5.89407e+02 -1.43651e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52039e+04 -8.84475e+04 1.48129e+05 2.95483e+02 -1.94831e+02 Constr. rmsd 2.89120e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6228999 vol min/aver 0.334! load imb.: force 11.2% pme mesh/force 1.106 Step Time 6229000 12458.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.75377e+03 2.43004e+04 1.79700e+04 2.15511e+02 3.45959e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60023e+04 -2.03906e+03 -2.59573e+05 6.24515e+02 -1.44286e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58498e+04 -8.84363e+04 1.48255e+05 2.98940e+02 7.14752e+01 Constr. rmsd 3.02542e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6229999 vol min/aver 0.347! load imb.: force 11.7% pme mesh/force 1.098 Step Time 6230000 12460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57417e+03 2.42699e+04 1.79159e+04 1.55505e+02 3.48422e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60516e+04 -2.09713e+03 -2.59210e+05 6.41981e+02 -1.44214e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50508e+04 -8.91629e+04 1.48150e+05 2.94663e+02 -6.05579e+01 Constr. rmsd 3.06137e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6230999 vol min/aver 0.354! load imb.: force 9.0% pme mesh/force 1.130 Step Time 6231000 12462.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39429e+03 2.40051e+04 1.80164e+04 1.67360e+02 3.46144e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60549e+04 -2.10099e+03 -2.59355e+05 6.27382e+02 -1.44729e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45374e+04 -9.01918e+04 1.48121e+05 2.91915e+02 6.76752e+01 Constr. rmsd 3.01798e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6231999 vol min/aver 0.337! load imb.: force 11.9% pme mesh/force 1.141 Step Time 6232000 12464.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63508e+03 2.44107e+04 1.79415e+04 1.97527e+02 3.40514e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59862e+04 -2.11754e+03 -2.59508e+05 6.01475e+02 -1.44448e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50225e+04 -8.94255e+04 1.48241e+05 2.94512e+02 -5.25691e+02 Constr. rmsd 2.87874e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6232999 vol min/aver 0.314! load imb.: force 10.8% pme mesh/force 1.142 Step Time 6233000 12466.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48780e+03 2.43492e+04 1.79974e+04 2.06572e+02 3.40945e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60706e+04 -2.24536e+03 -2.59219e+05 6.18659e+02 -1.44325e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59316e+04 -8.83932e+04 1.48271e+05 2.99378e+02 -1.95615e+02 Constr. rmsd 3.06936e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6233999 vol min/aver 0.310! load imb.: force 9.7% pme mesh/force 1.141 Step Time 6234000 12468.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50151e+03 2.45053e+04 1.79928e+04 2.10068e+02 3.52698e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61317e+04 -2.35064e+03 -2.58605e+05 6.50117e+02 -1.43437e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59096e+04 -8.75274e+04 1.48503e+05 2.99260e+02 3.90229e+02 Constr. rmsd 3.06506e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6234999 vol min/aver 0.288! load imb.: force 12.1% pme mesh/force 1.082 Step Time 6235000 12470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55540e+03 2.44870e+04 1.77603e+04 1.96558e+02 3.49610e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59797e+04 -2.55191e+03 -2.58391e+05 6.18366e+02 -1.43850e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50832e+04 -8.87664e+04 1.48515e+05 2.94837e+02 8.55032e+01 Constr. rmsd 2.91715e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6235999 vol min/aver 0.294! load imb.: force 9.8% pme mesh/force 1.108 Step Time 6236000 12472.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45799e+03 2.44400e+04 1.78599e+04 1.85188e+02 3.43411e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61403e+04 -2.44905e+03 -2.58756e+05 6.39100e+02 -1.44049e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55605e+04 -8.84884e+04 1.48619e+05 2.97392e+02 6.11020e+02 Constr. rmsd 3.04390e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6236999 vol min/aver 0.297! load imb.: force 12.9% pme mesh/force 1.143 Step Time 6237000 12474.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60364e+03 2.43304e+04 1.78883e+04 1.94615e+02 3.44372e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60165e+04 -2.08349e+03 -2.59353e+05 6.22717e+02 -1.44336e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58243e+04 -8.85118e+04 1.48623e+05 2.98804e+02 -2.04710e+02 Constr. rmsd 2.96614e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6237999 vol min/aver 0.285! load imb.: force 10.9% pme mesh/force 1.121 Step Time 6238000 12476.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34893e+03 2.45456e+04 1.78753e+04 1.70323e+02 3.46518e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59218e+04 -2.25147e+03 -2.59458e+05 6.34905e+02 -1.44747e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54598e+04 -8.92875e+04 1.48520e+05 2.96853e+02 4.32127e+02 Constr. rmsd 2.98697e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6238999 vol min/aver 0.294! load imb.: force 10.8% pme mesh/force 1.136 Step Time 6239000 12478.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61886e+03 2.44077e+04 1.79617e+04 1.86875e+02 3.45229e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59276e+04 -2.43184e+03 -2.58282e+05 6.65629e+02 -1.43493e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48988e+04 -8.85945e+04 1.48464e+05 2.93850e+02 -1.83159e+02 Constr. rmsd 2.87422e-06 DD step 6239999 vol min/aver 0.317 load imb.: force 10.6% pme mesh/force 1.132 Step Time 6240000 12480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48092e+03 2.44746e+04 1.78688e+04 1.78317e+02 3.37283e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59556e+04 -1.68682e+03 -2.59606e+05 5.96175e+02 -1.44366e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61012e+04 -8.82644e+04 1.48571e+05 3.00286e+02 3.04525e+02 Constr. rmsd 3.07854e-06 DD step 6240999 vol min/aver 0.305 load imb.: force 10.5% pme mesh/force 1.096 Step Time 6241000 12482.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71747e+03 2.45686e+04 1.77914e+04 2.21937e+02 3.37791e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58303e+04 -1.97555e+03 -2.59041e+05 6.34255e+02 -1.43875e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61337e+04 -8.77412e+04 1.48548e+05 3.00460e+02 -9.06557e+01 Constr. rmsd 2.91887e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6241999 vol min/aver 0.298! load imb.: force 13.0% pme mesh/force 1.097 Step Time 6242000 12484.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44132e+03 2.42986e+04 1.81374e+04 1.79782e+02 3.50483e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58150e+04 -2.30773e+03 -2.58554e+05 6.31034e+02 -1.43853e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55137e+04 -8.83396e+04 1.48662e+05 2.97141e+02 -2.08335e+02 Constr. rmsd 3.03069e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6242999 vol min/aver 0.302! load imb.: force 13.2% pme mesh/force 1.110 Step Time 6243000 12486.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42600e+03 2.43408e+04 1.79125e+04 2.04540e+02 3.49744e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61256e+04 -2.31763e+03 -2.59226e+05 6.37744e+02 -1.44399e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55807e+04 -8.88186e+04 1.48739e+05 2.97500e+02 -9.11345e+00 Constr. rmsd 2.96265e-06 DD step 6243999 vol min/aver 0.278 load imb.: force 9.8% pme mesh/force 1.125 Step Time 6244000 12488.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45381e+03 2.43714e+04 1.79272e+04 1.73949e+02 3.43544e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60065e+04 -2.57741e+03 -2.58621e+05 6.27120e+02 -1.44203e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51755e+04 -8.90276e+04 1.48766e+05 2.95331e+02 3.09932e+02 Constr. rmsd 3.04465e-06 DD step 6244999 vol min/aver 0.269 load imb.: force 11.4% pme mesh/force 1.145 Step Time 6245000 12490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54038e+03 2.44584e+04 1.79829e+04 1.60833e+02 3.45515e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60011e+04 -2.24397e+03 -2.59314e+05 6.19587e+02 -1.44340e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48814e+04 -8.94588e+04 1.48829e+05 2.93757e+02 7.31665e+00 Constr. rmsd 3.03656e-06 DD step 6245999 vol min/aver 0.297 load imb.: force 10.0% pme mesh/force 1.127 Step Time 6246000 12492.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47282e+03 2.43965e+04 1.79446e+04 1.79604e+02 3.51392e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60405e+04 -2.64714e+03 -2.59151e+05 5.97627e+02 -1.44653e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57332e+04 -8.89197e+04 1.48882e+05 2.98316e+02 7.48052e+01 Constr. rmsd 3.03322e-06 DD step 6246999 vol min/aver 0.293 load imb.: force 9.0% pme mesh/force 1.121 Step Time 6247000 12494.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57676e+03 2.42785e+04 1.79120e+04 1.90501e+02 3.38315e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57688e+04 -1.66749e+03 -2.60079e+05 6.25708e+02 -1.45011e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55184e+04 -8.94928e+04 1.48868e+05 2.97166e+02 -4.33170e+02 Constr. rmsd 3.01883e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6247999 vol min/aver 0.298! load imb.: force 12.1% pme mesh/force 1.079 Step Time 6248000 12496.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50369e+03 2.42421e+04 1.80865e+04 1.73978e+02 3.42842e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58467e+04 -2.22240e+03 -2.58376e+05 6.28019e+02 -1.43689e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57139e+04 -8.79752e+04 1.48852e+05 2.98213e+02 8.27601e+00 Constr. rmsd 2.96397e-06 DD step 6248999 vol min/aver 0.293 load imb.: force 10.9% pme mesh/force 1.132 Step Time 6249000 12498.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40725e+03 2.44805e+04 1.79481e+04 1.67664e+02 3.52193e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60663e+04 -2.39545e+03 -2.58258e+05 6.05151e+02 -1.43456e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57785e+04 -8.76777e+04 1.48940e+05 2.98559e+02 2.51679e+01 Constr. rmsd 3.15738e-06 DD step 6249999 vol min/aver 0.312 load imb.: force 9.4% pme mesh/force 1.116 Step Time 6250000 12500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58216e+03 2.43903e+04 1.79941e+04 2.05218e+02 3.38618e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57952e+04 -2.09345e+03 -2.59581e+05 6.02771e+02 -1.44718e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60165e+04 -8.87016e+04 1.49124e+05 2.99832e+02 2.44133e+02 Constr. rmsd 2.97566e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6250999 vol min/aver 0.326! load imb.: force 10.7% pme mesh/force 1.161 Step Time 6251000 12502.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42271e+03 2.42552e+04 1.79206e+04 1.76938e+02 3.44868e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58484e+04 -2.67445e+03 -2.58736e+05 5.65473e+02 -1.44772e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52890e+04 -8.94830e+04 1.49106e+05 2.95938e+02 2.25291e+02 Constr. rmsd 2.93451e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6251999 vol min/aver 0.305! load imb.: force 12.6% pme mesh/force 1.143 Step Time 6252000 12504.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44289e+03 2.40718e+04 1.77827e+04 1.84475e+02 3.39634e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59665e+04 -2.35224e+03 -2.58534e+05 5.95799e+02 -1.44446e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51340e+04 -8.93120e+04 1.49002e+05 2.95109e+02 -1.32378e+02 Constr. rmsd 3.02222e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6252999 vol min/aver 0.322! load imb.: force 9.9% pme mesh/force 1.202 Step Time 6253000 12506.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39978e+03 2.45416e+04 1.80273e+04 1.79075e+02 3.44971e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56923e+04 -1.89462e+03 -2.58741e+05 6.25716e+02 -1.43720e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55673e+04 -8.81531e+04 1.48988e+05 2.97428e+02 5.36298e+02 Constr. rmsd 3.00489e-06 DD step 6253999 vol min/aver 0.294 load imb.: force 10.6% pme mesh/force 1.142 Step Time 6254000 12508.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43012e+03 2.47409e+04 1.79683e+04 1.87258e+02 3.41716e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58172e+04 -2.20810e+03 -2.58314e+05 6.08348e+02 -1.43353e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56483e+04 -8.77045e+04 1.49143e+05 2.97862e+02 -1.32509e+02 Constr. rmsd 2.92813e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6254999 vol min/aver 0.290! load imb.: force 10.3% pme mesh/force 1.165 Step Time 6255000 12510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51807e+03 2.44376e+04 1.79755e+04 1.78063e+02 3.47500e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58873e+04 -2.45515e+03 -2.58105e+05 5.89289e+02 -1.43499e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60218e+04 -8.74772e+04 1.49236e+05 2.99861e+02 1.27644e+01 Constr. rmsd 3.10565e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6255999 vol min/aver 0.278! load imb.: force 10.4% pme mesh/force 1.127 Step Time 6256000 12512.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57408e+03 2.45965e+04 1.79894e+04 1.86618e+02 3.47822e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57632e+04 -2.58936e+03 -2.57554e+05 6.49769e+02 -1.42906e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56163e+04 -8.72894e+04 1.49298e+05 2.97690e+02 -2.14558e+02 Constr. rmsd 2.92739e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6256999 vol min/aver 0.304! load imb.: force 8.2% pme mesh/force 1.161 Step Time 6257000 12514.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61207e+03 2.42638e+04 1.78262e+04 1.60592e+02 3.47821e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60126e+04 -3.15329e+03 -2.57326e+05 6.23618e+02 -1.43503e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58943e+04 -8.76084e+04 1.49335e+05 2.99179e+02 -4.33279e+01 Constr. rmsd 3.06526e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6257999 vol min/aver 0.301! load imb.: force 9.1% pme mesh/force 1.135 Step Time 6258000 12516.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42123e+03 2.47396e+04 1.79264e+04 2.02010e+02 3.42582e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56791e+04 -1.77167e+03 -2.58858e+05 6.06882e+02 -1.43628e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58283e+04 -8.78000e+04 1.49212e+05 2.98825e+02 4.34742e+02 Constr. rmsd 3.00916e-06 DD step 6258999 vol min/aver 0.298 load imb.: force 9.9% pme mesh/force 1.110 Step Time 6259000 12518.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71721e+03 2.48499e+04 1.79826e+04 2.07359e+02 3.45667e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56515e+04 -3.01482e+03 -2.57750e+05 6.14816e+02 -1.43285e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51847e+04 -8.81004e+04 1.49376e+05 2.95380e+02 -6.68583e+01 Constr. rmsd 2.91031e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6259999 vol min/aver 0.314! load imb.: force 8.3% pme mesh/force 1.122 Step Time 6260000 12520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39957e+03 2.44187e+04 1.79436e+04 1.96225e+02 3.53702e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60036e+04 -2.57352e+03 -2.58202e+05 6.33802e+02 -1.43643e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52973e+04 -8.83457e+04 1.49556e+05 2.95983e+02 2.58214e+02 Constr. rmsd 3.00580e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6260999 vol min/aver 0.315! load imb.: force 9.4% pme mesh/force 1.156 Step Time 6261000 12522.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68228e+03 2.44131e+04 1.80558e+04 2.01121e+02 3.41474e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57626e+04 -2.50528e+03 -2.57991e+05 6.10349e+02 -1.43356e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54800e+04 -8.78758e+04 1.49461e+05 2.96961e+02 -2.75089e+02 Constr. rmsd 3.03772e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6261999 vol min/aver 0.294! load imb.: force 10.4% pme mesh/force 1.159 Step Time 6262000 12524.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49786e+03 2.45959e+04 1.79099e+04 1.68389e+02 3.40635e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58483e+04 -2.59590e+03 -2.58339e+05 6.05279e+02 -1.43903e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56199e+04 -8.82834e+04 1.49481e+05 2.97710e+02 1.77117e+01 Constr. rmsd 2.96511e-06 DD step 6262999 vol min/aver 0.288 load imb.: force 12.7% pme mesh/force 1.130 Step Time 6263000 12526.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52070e+03 2.42780e+04 1.78687e+04 2.08275e+02 3.32990e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57834e+04 -2.18622e+03 -2.59347e+05 5.93473e+02 -1.44951e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51405e+04 -8.98107e+04 1.49696e+05 2.95144e+02 -1.05593e+02 Constr. rmsd 3.00035e-06 DD step 6263999 vol min/aver 0.305 load imb.: force 10.5% pme mesh/force 1.172 Step Time 6264000 12528.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40968e+03 2.44742e+04 1.78261e+04 2.09580e+02 3.24559e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56085e+04 -2.35491e+03 -2.58648e+05 6.38806e+02 -1.44590e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46798e+04 -8.99105e+04 1.49726e+05 2.92678e+02 -1.27432e+02 Constr. rmsd 2.93189e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6264999 vol min/aver 0.299! load imb.: force 11.9% pme mesh/force 1.143 Step Time 6265000 12530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61685e+03 2.41009e+04 1.78515e+04 1.79918e+02 3.49759e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57655e+04 -2.06279e+03 -2.59274e+05 6.28634e+02 -1.44696e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55950e+04 -8.91007e+04 1.49636e+05 2.97576e+02 -1.01364e+01 Constr. rmsd 3.04834e-06 DD step 6265999 vol min/aver 0.306 load imb.: force 14.0% pme mesh/force 1.158 Step Time 6266000 12532.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47737e+03 2.44129e+04 1.79751e+04 1.64718e+02 3.49608e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58909e+04 -2.81171e+03 -2.59023e+05 6.49737e+02 -1.44768e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49047e+04 -8.98635e+04 1.49652e+05 2.93882e+02 6.88562e+01 Constr. rmsd 2.99863e-06 DD step 6266999 vol min/aver 0.313 load imb.: force 13.6% pme mesh/force 1.108 Step Time 6267000 12534.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47152e+03 2.43695e+04 1.79925e+04 1.99285e+02 3.54303e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59586e+04 -1.98535e+03 -2.59299e+05 6.34028e+02 -1.44116e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48334e+04 -8.92826e+04 1.49718e+05 2.93500e+02 2.30016e+01 Constr. rmsd 2.77850e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6267999 vol min/aver 0.325! load imb.: force 11.2% pme mesh/force 1.190 Step Time 6268000 12536.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52923e+03 2.45682e+04 1.80091e+04 2.06408e+02 3.38697e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58002e+04 -1.87735e+03 -2.59640e+05 5.59529e+02 -1.44458e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47441e+04 -8.97138e+04 1.49620e+05 2.93022e+02 2.30769e+02 Constr. rmsd 2.88740e-06 DD step 6268999 vol min/aver 0.315 load imb.: force 13.9% pme mesh/force 1.121 Step Time 6269000 12538.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44289e+03 2.43282e+04 1.78070e+04 1.34771e+02 3.39435e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58922e+04 -1.48099e+03 -2.59840e+05 6.16704e+02 -1.44705e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44474e+04 -9.02572e+04 1.49667e+05 2.91434e+02 2.04275e+01 Constr. rmsd 2.96398e-06 DD step 6269999 vol min/aver 0.334 load imb.: force 7.6% pme mesh/force 1.146 Step Time 6270000 12540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28353e+03 2.40708e+04 1.80258e+04 1.69936e+02 3.47724e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62560e+04 -2.36743e+03 -2.59229e+05 6.06906e+02 -1.44706e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53326e+04 -8.93734e+04 1.49748e+05 2.96172e+02 1.56212e+02 Constr. rmsd 3.01054e-06 DD step 6270999 vol min/aver 0.335 load imb.: force 11.0% pme mesh/force 1.133 Step Time 6271000 12542.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50494e+03 2.43755e+04 1.77721e+04 2.01483e+02 3.38745e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61272e+04 -1.72256e+03 -2.60131e+05 6.12240e+02 -1.44872e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55023e+04 -8.93699e+04 1.49704e+05 2.97080e+02 -2.02902e+02 Constr. rmsd 2.88451e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6271999 vol min/aver 0.337! load imb.: force 12.5% pme mesh/force 1.116 Step Time 6272000 12544.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46359e+03 2.46541e+04 1.78228e+04 1.88297e+02 3.52815e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58169e+04 -2.07573e+03 -2.59327e+05 5.83376e+02 -1.44345e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52885e+04 -8.90568e+04 1.49817e+05 2.95936e+02 2.60750e+02 Constr. rmsd 3.03543e-06 DD step 6272999 vol min/aver 0.305 load imb.: force 10.5% pme mesh/force 1.115 Step Time 6273000 12546.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23496e+03 2.46080e+04 1.78901e+04 1.94643e+02 3.42893e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58083e+04 -2.58457e+03 -2.59578e+05 5.88246e+02 -1.45409e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50404e+04 -9.03690e+04 1.49960e+05 2.94608e+02 1.24517e+02 Constr. rmsd 2.92487e-06 DD step 6273999 vol min/aver 0.321 load imb.: force 10.0% pme mesh/force 1.132 Step Time 6274000 12548.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59990e+03 2.43380e+04 1.80210e+04 1.90511e+02 3.42662e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59909e+04 -2.92363e+03 -2.58675e+05 6.22940e+02 -1.44409e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49191e+04 -8.94897e+04 1.50085e+05 2.93958e+02 -8.92081e+01 Constr. rmsd 2.90635e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6274999 vol min/aver 0.300! load imb.: force 9.4% pme mesh/force 1.156 Step Time 6275000 12550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.18645e+03 2.44834e+04 1.78583e+04 2.15433e+02 3.49070e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60725e+04 -1.80779e+03 -2.60245e+05 6.03143e+02 -1.45143e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52512e+04 -8.98918e+04 1.49980e+05 2.95736e+02 6.11302e+02 Constr. rmsd 2.96614e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6275999 vol min/aver 0.331! load imb.: force 8.9% pme mesh/force 1.115 Step Time 6276000 12552.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38276e+03 2.40227e+04 1.79653e+04 1.73497e+02 3.54722e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59474e+04 -2.13458e+03 -2.59152e+05 5.93492e+02 -1.44654e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49460e+04 -8.97080e+04 1.49995e+05 2.94103e+02 6.11580e+01 Constr. rmsd 3.06541e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6276999 vol min/aver 0.318! load imb.: force 9.4% pme mesh/force 1.097 Step Time 6277000 12554.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44859e+03 2.44066e+04 1.80393e+04 2.08798e+02 3.50964e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60670e+04 -2.19131e+03 -2.59163e+05 6.11556e+02 -1.44063e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52688e+04 -8.87942e+04 1.50057e+05 2.95831e+02 3.45628e+02 Constr. rmsd 2.98315e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6277999 vol min/aver 0.312! load imb.: force 8.9% pme mesh/force 1.117 Step Time 6278000 12556.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30007e+03 2.45138e+04 1.80346e+04 1.49491e+02 3.52214e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59358e+04 -2.07824e+03 -2.59030e+05 6.20015e+02 -1.44032e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60733e+04 -8.79586e+04 1.50009e+05 3.00136e+02 1.76628e+02 Constr. rmsd 3.13140e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 6278999 vol min/aver 0.325! load imb.: force 10.8% pme mesh/force 1.121 Step Time 6279000 12558.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55699e+03 2.41908e+04 1.81994e+04 1.94946e+02 3.56712e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59843e+04 -2.29129e+03 -2.58637e+05 6.31706e+02 -1.43603e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60410e+04 -8.75624e+04 1.50076e+05 2.99964e+02 -1.47150e+01 Constr. rmsd 3.02320e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6279999 vol min/aver 0.331! load imb.: force 10.8% pme mesh/force 1.078 Step Time 6280000 12560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40281e+03 2.46437e+04 1.79536e+04 1.83916e+02 3.38771e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58779e+04 -2.89703e+03 -2.58221e+05 5.87002e+02 -1.44081e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50754e+04 -8.90060e+04 1.50183e+05 2.94795e+02 6.71810e+01 Constr. rmsd 3.09022e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 6280999 vol min/aver 0.334! load imb.: force 9.3% pme mesh/force 1.083 Step Time 6281000 12562.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34131e+03 2.48298e+04 1.79691e+04 1.70500e+02 3.37315e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57650e+04 -2.59700e+03 -2.58524e+05 5.63714e+02 -1.44109e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49962e+04 -8.91128e+04 1.50166e+05 2.94371e+02 -2.82487e+02 Constr. rmsd 2.98572e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6281999 vol min/aver 0.312! load imb.: force 12.4% pme mesh/force 1.117 Step Time 6282000 12564.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65782e+03 2.42793e+04 1.79677e+04 1.93999e+02 3.45028e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59443e+04 -2.42388e+03 -2.58903e+05 6.07361e+02 -1.44226e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52602e+04 -8.89657e+04 1.50238e+05 2.95784e+02 -4.80237e+02 Constr. rmsd 2.90200e-06 DD step 6282999 vol min/aver 0.305 load imb.: force 8.0% pme mesh/force 1.117 Step Time 6283000 12566.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33361e+03 2.42692e+04 1.80080e+04 1.53678e+02 3.52761e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60958e+04 -2.53127e+03 -2.58529e+05 6.30999e+02 -1.44042e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57616e+04 -8.82800e+04 1.50459e+05 2.98468e+02 5.66830e+02 Constr. rmsd 3.06048e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6283999 vol min/aver 0.311! load imb.: force 12.7% pme mesh/force 1.105 Step Time 6284000 12568.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48520e+03 2.41600e+04 1.80505e+04 2.04123e+02 3.32672e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61101e+04 -2.31241e+03 -2.59165e+05 6.03681e+02 -1.44537e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54278e+04 -8.91089e+04 1.50430e+05 2.96682e+02 1.46240e+02 Constr. rmsd 2.89897e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6284999 vol min/aver 0.342! load imb.: force 7.6% pme mesh/force 1.109 Step Time 6285000 12570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.75489e+03 2.39509e+04 1.77803e+04 1.99806e+02 3.55341e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61302e+04 -2.44808e+03 -2.58727e+05 6.02078e+02 -1.44204e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51064e+04 -8.90975e+04 1.50378e+05 2.94961e+02 1.70774e+02 Constr. rmsd 3.00146e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6285999 vol min/aver 0.346! load imb.: force 9.8% pme mesh/force 1.126 Step Time 6286000 12572.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42489e+03 2.43937e+04 1.77461e+04 1.96089e+02 3.49364e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60653e+04 -2.10566e+03 -2.58768e+05 6.24417e+02 -1.43930e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58726e+04 -8.80573e+04 1.50405e+05 2.99062e+02 1.53359e+02 Constr. rmsd 3.01559e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6286999 vol min/aver 0.351! load imb.: force 8.8% pme mesh/force 1.170 Step Time 6287000 12574.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59194e+03 2.46177e+04 1.78948e+04 1.82440e+02 3.48598e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61990e+04 -1.90847e+03 -2.59440e+05 6.06126e+02 -1.43770e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59334e+04 -8.78369e+04 1.50486e+05 2.99388e+02 4.49763e+02 Constr. rmsd 2.92445e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6287999 vol min/aver 0.341! load imb.: force 11.6% pme mesh/force 1.218 Step Time 6288000 12576.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47821e+03 2.44592e+04 1.79931e+04 2.07962e+02 3.35418e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62591e+04 -1.71169e+03 -2.59194e+05 6.07865e+02 -1.43546e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56234e+04 -8.79226e+04 1.50419e+05 2.97729e+02 1.64525e+02 Constr. rmsd 3.02735e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 6288999 vol min/aver 0.311! load imb.: force 11.4% pme mesh/force 1.346 Step Time 6289000 12578.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50341e+03 2.45751e+04 1.79064e+04 2.03582e+02 3.48333e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58562e+04 -2.88070e+03 -2.58174e+05 5.84233e+02 -1.43942e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53936e+04 -8.85487e+04 1.50356e+05 2.96498e+02 -3.91152e+02 Constr. rmsd 2.96392e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6289999 vol min/aver 0.315! load imb.: force 12.4% pme mesh/force 1.152 Step Time 6290000 12580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52630e+03 2.44947e+04 1.80108e+04 2.17065e+02 3.37625e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60031e+04 -2.32436e+03 -2.58585e+05 6.36496e+02 -1.43645e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48485e+04 -8.87966e+04 1.50422e+05 2.93580e+02 -3.24576e+02 Constr. rmsd 2.80348e-06 DD step 6290999 vol min/aver 0.337 load imb.: force 8.6% pme mesh/force 1.125 Step Time 6291000 12582.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52214e+03 2.41849e+04 1.77684e+04 2.21344e+02 3.34036e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62713e+04 -2.97193e+03 -2.58556e+05 6.12775e+02 -1.44607e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55046e+04 -8.91021e+04 1.50455e+05 2.97092e+02 -4.08496e+02 Constr. rmsd 2.97121e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6291999 vol min/aver 0.324! load imb.: force 11.2% pme mesh/force 1.170 Step Time 6292000 12584.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52031e+03 2.43285e+04 1.80522e+04 1.84758e+02 3.44637e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61586e+04 -2.77876e+03 -2.58450e+05 5.81526e+02 -1.43957e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56709e+04 -8.82858e+04 1.50544e+05 2.97983e+02 -1.03831e+02 Constr. rmsd 2.97112e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6292999 vol min/aver 0.340! load imb.: force 8.3% pme mesh/force 1.138 Step Time 6293000 12586.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57947e+03 2.44839e+04 1.79364e+04 1.73306e+02 3.44907e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61408e+04 -2.59235e+03 -2.58921e+05 6.14537e+02 -1.44136e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52395e+04 -8.88964e+04 1.50678e+05 2.95674e+02 5.08956e+02 Constr. rmsd 2.95930e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6293999 vol min/aver 0.337! load imb.: force 13.6% pme mesh/force 1.106 Step Time 6294000 12588.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49751e+03 2.45392e+04 1.80316e+04 1.74775e+02 3.41024e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60684e+04 -2.87193e+03 -2.58599e+05 5.80228e+02 -1.44169e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50097e+04 -8.91590e+04 1.50755e+05 2.94444e+02 1.20132e+02 Constr. rmsd 2.99817e-06 DD step 6294999 vol min/aver 0.343 load imb.: force 12.2% pme mesh/force 1.182 Step Time 6295000 12590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28783e+03 2.46977e+04 1.78669e+04 1.82207e+02 3.44293e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60873e+04 -2.60067e+03 -2.59231e+05 5.78825e+02 -1.44688e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52326e+04 -8.94556e+04 1.50788e+05 2.95637e+02 3.59395e+01 Constr. rmsd 2.94883e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6295999 vol min/aver 0.346! load imb.: force 12.2% pme mesh/force 1.159 Step Time 6296000 12592.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66338e+03 2.46270e+04 1.78107e+04 1.85686e+02 3.42578e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60581e+04 -2.28745e+03 -2.59549e+05 6.17969e+02 -1.44448e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50988e+04 -8.93491e+04 1.50836e+05 2.94920e+02 -1.00706e+02 Constr. rmsd 2.98048e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6296999 vol min/aver 0.352! load imb.: force 8.5% pme mesh/force 1.189 Step Time 6297000 12594.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49228e+03 2.44646e+04 1.77773e+04 1.99422e+02 3.50950e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61000e+04 -1.98279e+03 -2.60222e+05 6.36318e+02 -1.45025e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48865e+04 -9.01389e+04 1.50915e+05 2.93784e+02 2.13692e+02 Constr. rmsd 2.89208e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6297999 vol min/aver 0.352! load imb.: force 12.8% pme mesh/force 1.165 Step Time 6298000 12596.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58588e+03 2.44367e+04 1.79998e+04 1.89384e+02 3.41065e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59168e+04 -2.54263e+03 -2.58825e+05 6.48312e+02 -1.44180e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52264e+04 -8.89532e+04 1.50930e+05 2.95604e+02 -2.75357e+02 Constr. rmsd 2.94302e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6298999 vol min/aver 0.349! load imb.: force 17.7% pme mesh/force 1.208 Step Time 6299000 12598.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47046e+03 2.45431e+04 1.79217e+04 1.91787e+02 3.44162e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59822e+04 -2.42140e+03 -2.59567e+05 6.36095e+02 -1.44801e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52569e+04 -8.95444e+04 1.50959e+05 2.95767e+02 4.43564e+00 Constr. rmsd 3.07083e-06 DD step 6299999 vol min/aver 0.336 load imb.: force 10.6% pme mesh/force 1.159 Step Time 6300000 12600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38805e+03 2.41816e+04 1.78972e+04 1.68463e+02 3.49964e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62525e+04 -2.14150e+03 -2.59379e+05 5.83265e+02 -1.44550e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53315e+04 -8.92185e+04 1.51022e+05 2.96166e+02 1.91058e+02 Constr. rmsd 3.08550e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 6300999 vol min/aver 0.336! load imb.: force 8.5% pme mesh/force 1.185 Step Time 6301000 12602.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36389e+03 2.41625e+04 1.80262e+04 1.67248e+02 3.51612e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60476e+04 -1.88442e+03 -2.59931e+05 6.09446e+02 -1.44922e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49655e+04 -8.99565e+04 1.51007e+05 2.94207e+02 2.79578e+02 Constr. rmsd 2.93175e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6301999 vol min/aver 0.330! load imb.: force 13.2% pme mesh/force 1.168 Step Time 6302000 12604.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27990e+03 2.46108e+04 1.79109e+04 1.43849e+02 3.44098e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60807e+04 -1.73180e+03 -2.60409e+05 5.98911e+02 -1.45075e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48422e+04 -9.02330e+04 1.51036e+05 2.93547e+02 -9.98336e+01 Constr. rmsd 3.01788e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6302999 vol min/aver 0.340! load imb.: force 10.2% pme mesh/force 1.247 Step Time 6303000 12606.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45841e+03 2.44157e+04 1.77697e+04 2.50124e+02 3.48026e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61164e+04 -1.92070e+03 -2.59978e+05 5.63357e+02 -1.44845e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47772e+04 -9.00680e+04 1.51089e+05 2.93199e+02 1.57760e+01 Constr. rmsd 3.03408e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6303999 vol min/aver 0.335! load imb.: force 15.6% pme mesh/force 1.079 Step Time 6304000 12608.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37046e+03 2.47933e+04 1.79832e+04 1.89438e+02 3.56856e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61549e+04 -2.50896e+03 -2.59236e+05 5.77540e+02 -1.44108e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52539e+04 -8.88540e+04 1.51269e+05 2.95751e+02 2.98637e+02 Constr. rmsd 2.98811e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6304999 vol min/aver 0.343! load imb.: force 8.1% pme mesh/force 1.209 Step Time 6305000 12610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53140e+03 2.40697e+04 1.80453e+04 2.04890e+02 3.52308e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63950e+04 -2.42246e+03 -2.59170e+05 6.17787e+02 -1.44206e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52193e+04 -8.89863e+04 1.51155e+05 2.95565e+02 4.99345e+02 Constr. rmsd 2.89454e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6305999 vol min/aver 0.333! load imb.: force 10.9% pme mesh/force 1.167 Step Time 6306000 12612.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67640e+03 2.45987e+04 1.79427e+04 1.74666e+02 3.38512e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61642e+04 -1.96664e+03 -2.60161e+05 6.33027e+02 -1.44553e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50494e+04 -8.95039e+04 1.51140e+05 2.94656e+02 6.08412e+01 Constr. rmsd 2.93543e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6306999 vol min/aver 0.327! load imb.: force 9.9% pme mesh/force 1.186 Step Time 6307000 12614.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46144e+03 2.44569e+04 1.79738e+04 1.70470e+02 3.35478e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61655e+04 -1.92039e+03 -2.59978e+05 6.25530e+02 -1.44690e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54599e+04 -8.92302e+04 1.51291e+05 2.96853e+02 2.96462e+02 Constr. rmsd 3.15083e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6307999 vol min/aver 0.339! load imb.: force 13.0% pme mesh/force 1.161 Step Time 6308000 12616.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39372e+03 2.48829e+04 1.78255e+04 1.45901e+02 3.33798e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59012e+04 -1.88360e+03 -2.59235e+05 5.83983e+02 -1.44048e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59155e+04 -8.81320e+04 1.51270e+05 2.99292e+02 -1.79688e+02 Constr. rmsd 2.90554e-06 DD step 6308999 vol min/aver 0.331 load imb.: force 11.3% pme mesh/force 1.139 Step Time 6309000 12618.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32865e+03 2.43568e+04 1.79000e+04 2.01718e+02 3.43491e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59136e+04 -1.58788e+03 -2.60368e+05 6.22067e+02 -1.45198e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51090e+04 -9.00887e+04 1.51364e+05 2.94975e+02 3.07014e+01 Constr. rmsd 2.93682e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 6309999 vol min/aver 0.342! load imb.: force 11.1% pme mesh/force 1.211 Step Time 6310000 12620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39588e+03 2.44889e+04 1.79436e+04 1.66557e+02 3.40578e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60965e+04 -1.99303e+03 -2.59667e+05 5.67159e+02 -1.44596e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45252e+04 -9.00706e+04 1.51371e+05 2.91850e+02 1.88034e+02 Constr. rmsd 2.98796e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6310999 vol min/aver 0.354! load imb.: force 9.2% pme mesh/force 1.142 Step Time 6311000 12622.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66369e+03 2.45516e+04 1.78233e+04 1.66527e+02 3.36106e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58316e+04 -2.06921e+03 -2.59491e+05 6.13993e+02 -1.44548e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53855e+04 -8.91629e+04 1.51457e+05 2.96455e+02 -2.14003e+01 Constr. rmsd 2.96390e-06 DD step 6311999 vol min/aver 0.354 load imb.: force 11.5% pme mesh/force 1.094 Step Time 6312000 12624.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43813e+03 2.43080e+04 1.78833e+04 1.63326e+02 3.42299e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61248e+04 -2.05410e+03 -2.59323e+05 5.73182e+02 -1.44463e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49966e+04 -8.94664e+04 1.51469e+05 2.94374e+02 1.21191e+02 Constr. rmsd 3.02055e-06 DD step 6312999 vol min/aver 0.345 load imb.: force 10.0% pme mesh/force 1.201 Step Time 6313000 12626.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53993e+03 2.44450e+04 1.79163e+04 1.43623e+02 3.35858e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57418e+04 -2.63422e+03 -2.58250e+05 6.34917e+02 -1.44104e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54417e+04 -8.86628e+04 1.51474e+05 2.96756e+02 -2.23051e+02 Constr. rmsd 2.95068e-06 DD step 6313999 vol min/aver 0.308 load imb.: force 10.6% pme mesh/force 1.168 Step Time 6314000 12628.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52557e+03 2.43574e+04 1.78068e+04 1.76409e+02 3.38813e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59637e+04 -2.63945e+03 -2.58468e+05 6.20212e+02 -1.44270e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50206e+04 -8.92491e+04 1.51440e+05 2.94502e+02 -2.62665e+02 Constr. rmsd 2.99115e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6314999 vol min/aver 0.306! load imb.: force 13.8% pme mesh/force 1.113 Step Time 6315000 12630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62744e+03 2.40624e+04 1.80839e+04 1.69268e+02 3.51329e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61920e+04 -1.83951e+03 -2.59667e+05 5.94748e+02 -1.44263e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59077e+04 -8.83558e+04 1.51450e+05 2.99250e+02 7.57486e+02 Constr. rmsd 2.95586e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6315999 vol min/aver 0.329! load imb.: force 11.1% pme mesh/force 1.126 Step Time 6316000 12632.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50426e+03 2.44699e+04 1.79129e+04 1.69713e+02 3.52073e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60980e+04 -2.32276e+03 -2.59657e+05 5.96133e+02 -1.44708e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50677e+04 -8.96403e+04 1.51716e+05 2.94754e+02 -1.63152e+02 Constr. rmsd 2.98926e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6316999 vol min/aver 0.334! load imb.: force 12.8% pme mesh/force 1.086 Step Time 6317000 12634.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62151e+03 2.44595e+04 1.78032e+04 1.79701e+02 3.49973e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60047e+04 -1.85812e+03 -2.59298e+05 6.50988e+02 -1.43937e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52121e+04 -8.87246e+04 1.51457e+05 2.95527e+02 1.03497e+02 Constr. rmsd 2.99139e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6317999 vol min/aver 0.322! load imb.: force 8.2% pme mesh/force 1.125 Step Time 6318000 12636.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62437e+03 2.46446e+04 1.78357e+04 1.93439e+02 3.55763e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59441e+04 -1.90978e+03 -2.59273e+05 6.16542e+02 -1.43767e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50971e+04 -8.86696e+04 1.51471e+05 2.94911e+02 -4.24031e+02 Constr. rmsd 2.92028e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6318999 vol min/aver 0.306! load imb.: force 10.7% pme mesh/force 1.087 Step Time 6319000 12638.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65606e+03 2.41848e+04 1.80200e+04 1.92018e+02 3.40900e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58845e+04 -2.74631e+03 -2.58303e+05 6.15520e+02 -1.44087e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57507e+04 -8.83366e+04 1.51438e+05 2.98410e+02 -3.42288e+02 Constr. rmsd 3.18318e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6319999 vol min/aver 0.310! load imb.: force 9.1% pme mesh/force 1.125 Step Time 6320000 12640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57885e+03 2.42866e+04 1.81305e+04 1.67266e+02 3.44750e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56807e+04 -2.37071e+03 -2.58243e+05 6.09972e+02 -1.43712e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48484e+04 -8.88641e+04 1.51516e+05 2.93580e+02 -1.59011e+02 Constr. rmsd 2.94604e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6320999 vol min/aver 0.309! load imb.: force 8.2% pme mesh/force 1.130 Step Time 6321000 12642.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45046e+03 2.42582e+04 1.78450e+04 1.83288e+02 3.47057e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58179e+04 -2.04828e+03 -2.58850e+05 6.00429e+02 -1.44273e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57298e+04 -8.85427e+04 1.51759e+05 2.98298e+02 1.95442e+02 Constr. rmsd 3.00591e-06 DD step 6321999 vol min/aver 0.309 load imb.: force 12.2% pme mesh/force 1.170 Step Time 6322000 12644.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64736e+03 2.41589e+04 1.80832e+04 1.65726e+02 3.45229e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55692e+04 -2.08030e+03 -2.59592e+05 5.67580e+02 -1.45028e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51683e+04 -8.98596e+04 1.51943e+05 2.95293e+02 2.53893e+02 Constr. rmsd 3.00226e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6322999 vol min/aver 0.303! load imb.: force 8.1% pme mesh/force 1.214 Step Time 6323000 12646.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43792e+03 2.44845e+04 1.79490e+04 1.66801e+02 3.45624e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57986e+04 -2.04307e+03 -2.59773e+05 6.16422e+02 -1.44906e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54416e+04 -8.94646e+04 1.51978e+05 2.96756e+02 3.13454e+02 Constr. rmsd 3.06746e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6323999 vol min/aver 0.304! load imb.: force 14.2% pme mesh/force 1.163 Step Time 6324000 12648.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38115e+03 2.46620e+04 1.79594e+04 1.82262e+02 3.50249e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59262e+04 -1.66199e+03 -2.59390e+05 5.92180e+02 -1.43847e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54390e+04 -8.84078e+04 1.52019e+05 2.96742e+02 5.73583e+02 Constr. rmsd 3.15170e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6324999 vol min/aver 0.304! load imb.: force 9.4% pme mesh/force 1.200 Step Time 6325000 12650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65394e+03 2.45993e+04 1.78754e+04 1.91936e+02 3.47977e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60982e+04 -2.51626e+03 -2.58990e+05 5.79177e+02 -1.44029e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62559e+04 -8.77728e+04 1.52186e+05 3.01114e+02 -6.99985e+01 Constr. rmsd 3.10594e-06 DD step 6325999 vol min/aver 0.344 load imb.: force 10.8% pme mesh/force 1.100 Step Time 6326000 12652.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63253e+03 2.43352e+04 1.79163e+04 1.92862e+02 3.53226e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58894e+04 -2.34873e+03 -2.59023e+05 5.98462e+02 -1.44275e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59847e+04 -8.82902e+04 1.52145e+05 2.99662e+02 4.27134e+02 Constr. rmsd 3.01066e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6326999 vol min/aver 0.327! load imb.: force 14.7% pme mesh/force 1.169 Step Time 6327000 12654.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32297e+03 2.47977e+04 1.76854e+04 1.72566e+02 3.39152e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60472e+04 -1.72403e+03 -2.59359e+05 5.91702e+02 -1.44074e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63260e+04 -8.77480e+04 1.52216e+05 3.01489e+02 4.49990e+02 Constr. rmsd 3.08425e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6327999 vol min/aver 0.340! load imb.: force 10.8% pme mesh/force 1.142 Step Time 6328000 12656.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59630e+03 2.44557e+04 1.78944e+04 1.87902e+02 3.41148e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59612e+04 -1.97176e+03 -2.59220e+05 6.30452e+02 -1.44055e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54805e+04 -8.85741e+04 1.52173e+05 2.96964e+02 1.56437e+02 Constr. rmsd 2.90253e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6328999 vol min/aver 0.342! load imb.: force 8.4% pme mesh/force 1.179 Step Time 6329000 12658.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55097e+03 2.44648e+04 1.79239e+04 1.77071e+02 3.43695e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64166e+04 -2.07328e+03 -2.59845e+05 6.07964e+02 -1.44339e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53428e+04 -8.89966e+04 1.52239e+05 2.96227e+02 -1.05980e+02 Constr. rmsd 2.98144e-06 DD step 6329999 vol min/aver 0.350 load imb.: force 9.9% pme mesh/force 1.171 Step Time 6330000 12660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39166e+03 2.42955e+04 1.80380e+04 1.67676e+02 3.51889e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62455e+04 -2.19852e+03 -2.58848e+05 6.42556e+02 -1.43747e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58872e+04 -8.78595e+04 1.52151e+05 2.99140e+02 4.34306e+02 Constr. rmsd 3.09804e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6330999 vol min/aver 0.323! load imb.: force 11.0% pme mesh/force 1.219 Step Time 6331000 12662.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41493e+03 2.42068e+04 1.79826e+04 2.15944e+02 3.38825e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61274e+04 -2.17217e+03 -2.59925e+05 6.64838e+02 -1.45096e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50852e+04 -9.00108e+04 1.52245e+05 2.94847e+02 1.04388e+01 Constr. rmsd 3.04482e-06 DD step 6331999 vol min/aver 0.310 load imb.: force 9.9% pme mesh/force 1.196 Step Time 6332000 12664.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47269e+03 2.45959e+04 1.77266e+04 1.50890e+02 3.34906e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58850e+04 -2.73712e+03 -2.58660e+05 6.32381e+02 -1.44585e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47454e+04 -8.98391e+04 1.52314e+05 2.93029e+02 -1.34599e+02 Constr. rmsd 3.00191e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6332999 vol min/aver 0.311! load imb.: force 10.2% pme mesh/force 1.128 Step Time 6333000 12666.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32831e+03 2.47408e+04 1.79543e+04 2.38533e+02 3.43123e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62442e+04 -2.81372e+03 -2.58371e+05 6.06005e+02 -1.43641e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52364e+04 -8.84048e+04 1.52317e+05 2.95657e+02 -2.54237e+01 Constr. rmsd 3.10775e-06 DD step 6333999 vol min/aver 0.316 load imb.: force 10.1% pme mesh/force 1.171 Step Time 6334000 12668.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37937e+03 2.42717e+04 1.78593e+04 1.85389e+02 3.49182e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60929e+04 -2.39227e+03 -2.59141e+05 6.48994e+02 -1.44604e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57783e+04 -8.88257e+04 1.52382e+05 2.98558e+02 2.92987e+02 Constr. rmsd 3.00022e-06 DD step 6334999 vol min/aver 0.320 load imb.: force 11.1% pme mesh/force 1.118 Step Time 6335000 12670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47185e+03 2.45134e+04 1.76737e+04 2.15160e+02 3.39091e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60551e+04 -3.11785e+03 -2.58393e+05 6.46073e+02 -1.44544e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58420e+04 -8.87024e+04 1.52356e+05 2.98898e+02 -6.31298e+01 Constr. rmsd 3.15001e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 6335999 vol min/aver 0.338! load imb.: force 12.0% pme mesh/force 1.179 Step Time 6336000 12672.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55089e+03 2.43498e+04 1.78429e+04 2.32064e+02 3.49295e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62635e+04 -2.71616e+03 -2.58584e+05 5.96765e+02 -1.43971e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56905e+04 -8.82804e+04 1.52449e+05 2.98088e+02 -2.91472e+02 Constr. rmsd 2.94952e-06 DD step 6336999 vol min/aver 0.332 load imb.: force 12.6% pme mesh/force 1.167 Step Time 6337000 12674.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30356e+03 2.47639e+04 1.78346e+04 1.83368e+02 3.41923e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59797e+04 -2.10974e+03 -2.59624e+05 6.18448e+02 -1.44631e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56382e+04 -8.89925e+04 1.52516e+05 2.97808e+02 3.20817e+02 Constr. rmsd 3.00229e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6337999 vol min/aver 0.317! load imb.: force 9.5% pme mesh/force 1.178 Step Time 6338000 12676.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60189e+03 2.44717e+04 1.78209e+04 2.11637e+02 3.53956e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60394e+04 -2.29336e+03 -2.59039e+05 6.63765e+02 -1.43983e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51466e+04 -8.88367e+04 1.52576e+05 2.95176e+02 4.67899e+02 Constr. rmsd 2.97609e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6338999 vol min/aver 0.319! load imb.: force 12.5% pme mesh/force 1.141 Step Time 6339000 12678.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49570e+03 2.44610e+04 1.78685e+04 1.83944e+02 3.36048e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62962e+04 -2.20156e+03 -2.59257e+05 6.25226e+02 -1.44167e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52565e+04 -8.89106e+04 1.52775e+05 2.95765e+02 2.03346e+02 Constr. rmsd 2.91537e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6339999 vol min/aver 0.313! load imb.: force 11.3% pme mesh/force 1.194 Step Time 6340000 12680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40316e+03 2.43847e+04 1.79288e+04 1.86714e+02 3.52317e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62092e+04 -2.10980e+03 -2.59482e+05 5.87646e+02 -1.44368e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50370e+04 -8.93314e+04 1.52671e+05 2.94590e+02 3.10979e+02 Constr. rmsd 3.01323e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6340999 vol min/aver 0.314! load imb.: force 12.7% pme mesh/force 1.187 Step Time 6341000 12682.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57853e+03 2.44047e+04 1.77714e+04 1.75518e+02 3.39226e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60405e+04 -2.66481e+03 -2.58637e+05 5.97198e+02 -1.44341e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54266e+04 -8.89148e+04 1.52585e+05 2.96675e+02 -3.06279e+02 Constr. rmsd 3.01860e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6341999 vol min/aver 0.327! load imb.: force 8.3% pme mesh/force 1.156 Step Time 6342000 12684.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50616e+03 2.40951e+04 1.77783e+04 1.82870e+02 3.51030e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63523e+04 -2.38087e+03 -2.59058e+05 6.33860e+02 -1.44380e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55067e+04 -8.88738e+04 1.52569e+05 2.97104e+02 -2.26754e+02 Constr. rmsd 3.04430e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 6342999 vol min/aver 0.320! load imb.: force 10.4% pme mesh/force 1.134 Step Time 6343000 12686.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37802e+03 2.41108e+04 1.76637e+04 1.78903e+02 3.47866e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62823e+04 -2.15088e+03 -2.59557e+05 5.94206e+02 -1.45021e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50681e+04 -8.99533e+04 1.52469e+05 2.94756e+02 -1.86879e+02 Constr. rmsd 2.90016e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6343999 vol min/aver 0.323! load imb.: force 10.1% pme mesh/force 1.155 Step Time 6344000 12688.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41107e+03 2.41574e+04 1.76876e+04 1.84839e+02 3.39137e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61853e+04 -1.38983e+03 -2.59910e+05 6.36714e+02 -1.44646e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57324e+04 -8.89136e+04 1.52624e+05 2.98312e+02 4.20177e+01 Constr. rmsd 3.11047e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6344999 vol min/aver 0.339! load imb.: force 7.2% pme mesh/force 1.176 Step Time 6345000 12690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46085e+03 2.42627e+04 1.76906e+04 1.50280e+02 3.32574e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61918e+04 -2.17511e+03 -2.59719e+05 6.10494e+02 -1.45202e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47877e+04 -9.04138e+04 1.52700e+05 2.93256e+02 -5.08535e+02 Constr. rmsd 3.07200e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6345999 vol min/aver 0.339! load imb.: force 10.4% pme mesh/force 1.222 Step Time 6346000 12692.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.19034e+03 2.43501e+04 1.77578e+04 1.72705e+02 3.56909e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64099e+04 -2.22191e+03 -2.59537e+05 6.16730e+02 -1.44692e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50018e+04 -8.96900e+04 1.52830e+05 2.94401e+02 2.91968e+02 Constr. rmsd 2.97694e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 6346999 vol min/aver 0.334! load imb.: force 8.8% pme mesh/force 1.164 Step Time 6347000 12694.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51717e+03 2.45021e+04 1.79897e+04 1.83506e+02 3.48157e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61945e+04 -2.31964e+03 -2.59562e+05 6.26925e+02 -1.44386e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52779e+04 -8.91082e+04 1.52763e+05 2.95879e+02 1.56861e+02 Constr. rmsd 3.03811e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6347999 vol min/aver 0.338! load imb.: force 11.0% pme mesh/force 1.163 Step Time 6348000 12696.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43427e+03 2.45593e+04 1.78915e+04 1.64936e+02 3.43281e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60534e+04 -1.60461e+03 -2.60434e+05 5.87793e+02 -1.44914e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56274e+04 -8.92869e+04 1.52799e+05 2.97750e+02 1.32875e+02 Constr. rmsd 3.10363e-06 DD step 6348999 vol min/aver 0.328 load imb.: force 10.5% pme mesh/force 1.152 Step Time 6349000 12698.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64889e+03 2.41001e+04 1.80476e+04 1.74185e+02 3.44529e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59956e+04 -2.59590e+03 -2.59312e+05 6.02171e+02 -1.44894e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54303e+04 -8.94635e+04 1.52922e+05 2.96695e+02 -2.08643e+01 Constr. rmsd 2.93355e-06 DD step 6349999 vol min/aver 0.330 load imb.: force 10.3% pme mesh/force 1.171 Step Time 6350000 12700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51233e+03 2.43973e+04 1.78966e+04 1.80264e+02 3.41992e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63046e+04 -2.14595e+03 -2.59540e+05 6.48266e+02 -1.44327e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50054e+04 -8.93217e+04 1.52921e+05 2.94420e+02 -2.78373e+02 Constr. rmsd 2.97655e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 6350999 vol min/aver 0.340! load imb.: force 10.9% pme mesh/force 1.162 Step Time 6351000 12702.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47240e+03 2.43078e+04 1.78013e+04 1.96346e+02 3.49778e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63570e+04 -3.03610e+03 -2.58314e+05 6.60297e+02 -1.44057e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51869e+04 -8.88700e+04 1.52940e+05 2.95392e+02 -9.32539e+01 Constr. rmsd 3.01058e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 6351999 vol min/aver 0.342! load imb.: force 11.1% pme mesh/force 1.161 Step Time 6352000 12704.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54208e+03 2.45410e+04 1.78876e+04 1.61983e+02 3.55866e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63525e+04 -2.05438e+03 -2.58963e+05 6.20939e+02 -1.43353e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59158e+04 -8.74370e+04 1.53035e+05 2.99293e+02 -1.37022e+00 Constr. rmsd 2.99803e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6352999 vol min/aver 0.336! load imb.: force 10.7% pme mesh/force 1.090 Step Time 6353000 12706.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50547e+03 2.43856e+04 1.80274e+04 1.85969e+02 3.44507e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59459e+04 -1.73301e+03 -2.59510e+05 5.93055e+02 -1.44154e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53784e+04 -8.87758e+04 1.53117e+05 2.96417e+02 1.77741e+02 Constr. rmsd 3.09662e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6353999 vol min/aver 0.349! load imb.: force 10.5% pme mesh/force 1.148 Step Time 6354000 12708.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53545e+03 2.46415e+04 1.79613e+04 1.81579e+02 3.48187e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62375e+04 -2.53460e+03 -2.58635e+05 6.08538e+02 -1.43522e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48710e+04 -8.86506e+04 1.53117e+05 2.93701e+02 2.89323e+02 Constr. rmsd 3.01767e-06 DD step 6354999 vol min/aver 0.347 load imb.: force 10.6% pme mesh/force 1.141 Step Time 6355000 12710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44796e+03 2.41714e+04 1.79701e+04 1.80243e+02 3.46029e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62776e+04 -2.79286e+03 -2.58996e+05 5.90456e+02 -1.44691e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48548e+04 -8.98364e+04 1.53189e+05 2.93614e+02 9.00593e+01 Constr. rmsd 2.89816e-06 DD step 6355999 vol min/aver 0.321 load imb.: force 9.0% pme mesh/force 1.130 Step Time 6356000 12712.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47782e+03 2.44121e+04 1.78679e+04 1.86227e+02 3.37590e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58358e+04 -2.30819e+03 -2.58717e+05 5.92233e+02 -1.44277e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48713e+04 -8.94059e+04 1.53167e+05 2.93703e+02 -6.18183e+01 Constr. rmsd 2.87164e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6356999 vol min/aver 0.322! load imb.: force 13.5% pme mesh/force 1.158 Step Time 6357000 12714.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36190e+03 2.42012e+04 1.78656e+04 2.04692e+02 3.40603e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63622e+04 -2.50515e+03 -2.59267e+05 5.99616e+02 -1.44771e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57320e+04 -8.90389e+04 1.53301e+05 2.98310e+02 5.50057e+02 Constr. rmsd 3.05444e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6357999 vol min/aver 0.326! load imb.: force 7.3% pme mesh/force 1.175 Step Time 6358000 12716.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55827e+03 2.41207e+04 1.79442e+04 1.90269e+02 3.33640e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59814e+04 -2.37540e+03 -2.59099e+05 6.56464e+02 -1.44686e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55320e+04 -8.91544e+04 1.53274e+05 2.97239e+02 -1.15363e+02 Constr. rmsd 3.07817e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6358999 vol min/aver 0.328! load imb.: force 10.3% pme mesh/force 1.159 Step Time 6359000 12718.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45047e+03 2.40516e+04 1.79899e+04 2.11156e+02 3.41811e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61542e+04 -2.65891e+03 -2.58707e+05 6.00362e+02 -1.44490e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51570e+04 -8.93331e+04 1.53292e+05 2.95232e+02 -2.63700e+02 Constr. rmsd 3.09962e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6359999 vol min/aver 0.320! load imb.: force 9.4% pme mesh/force 1.147 Step Time 6360000 12720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45998e+03 2.41800e+04 1.79149e+04 2.10285e+02 3.36621e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61961e+04 -2.17115e+03 -2.59147e+05 5.96339e+02 -1.44395e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59545e+04 -8.84401e+04 1.53328e+05 2.99501e+02 3.19522e+01 Constr. rmsd 3.00113e-06 DD step 6360999 vol min/aver 0.295 load imb.: force 10.2% pme mesh/force 1.186 Step Time 6361000 12722.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57284e+03 2.43299e+04 1.79014e+04 2.02178e+02 3.44251e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60102e+04 -2.27606e+03 -2.59140e+05 6.36511e+02 -1.44320e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51275e+04 -8.91929e+04 1.53406e+05 2.95074e+02 1.65578e+02 Constr. rmsd 2.98295e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6361999 vol min/aver 0.284! load imb.: force 11.4% pme mesh/force 1.151 Step Time 6362000 12724.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49674e+03 2.46603e+04 1.79550e+04 1.88908e+02 3.43036e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60858e+04 -2.75697e+03 -2.58680e+05 6.12916e+02 -1.44007e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51290e+04 -8.88777e+04 1.53430e+05 2.95082e+02 -1.68162e+02 Constr. rmsd 2.90434e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6362999 vol min/aver 0.301! load imb.: force 7.9% pme mesh/force 1.237 Step Time 6363000 12726.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27394e+03 2.46386e+04 1.78253e+04 1.89975e+02 3.44644e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60410e+04 -2.10248e+03 -2.59139e+05 6.13789e+02 -1.44213e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53778e+04 -8.88348e+04 1.53271e+05 2.96414e+02 1.78940e+02 Constr. rmsd 2.98079e-06 DD step 6363999 vol min/aver 0.301 load imb.: force 12.1% pme mesh/force 1.120 Step Time 6364000 12728.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47394e+03 2.41505e+04 1.79752e+04 1.85002e+02 3.40362e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59597e+04 -2.32106e+03 -2.58731e+05 6.15099e+02 -1.44289e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48350e+04 -8.94538e+04 1.53332e+05 2.93509e+02 -1.45829e+02 Constr. rmsd 2.90294e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6364999 vol min/aver 0.337! load imb.: force 10.4% pme mesh/force 1.151 Step Time 6365000 12730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54036e+03 2.38228e+04 1.79328e+04 1.73453e+02 3.32276e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59644e+04 -2.54094e+03 -2.58846e+05 6.45330e+02 -1.44985e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50668e+04 -8.99183e+04 1.53239e+05 2.94749e+02 1.66284e+01 Constr. rmsd 3.07981e-06 DD step 6365999 vol min/aver 0.324 load imb.: force 8.0% pme mesh/force 1.182 Step Time 6366000 12732.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34374e+03 2.43588e+04 1.79003e+04 1.69621e+02 3.39685e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62833e+04 -2.18630e+03 -2.59208e+05 6.27976e+02 -1.44314e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52784e+04 -8.90356e+04 1.53412e+05 2.95882e+02 -2.44235e+01 Constr. rmsd 2.99277e-06 DD step 6366999 vol min/aver 0.339 load imb.: force 9.4% pme mesh/force 1.132 Step Time 6367000 12734.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55245e+03 2.42053e+04 1.80667e+04 2.15382e+02 3.40109e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60314e+04 -2.04016e+03 -2.59519e+05 6.53985e+02 -1.44433e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50840e+04 -8.93485e+04 1.53463e+05 2.94841e+02 -7.37105e+01 Constr. rmsd 2.91092e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6367999 vol min/aver 0.309! load imb.: force 9.7% pme mesh/force 1.164 Step Time 6368000 12736.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47438e+03 2.35861e+04 1.78897e+04 1.70668e+02 3.46956e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64856e+04 -1.91146e+03 -2.60236e+05 6.05264e+02 -1.45466e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46576e+04 -9.08088e+04 1.53392e+05 2.92559e+02 -3.65501e+02 Constr. rmsd 2.93429e-06 DD step 6368999 vol min/aver 0.314 load imb.: force 11.5% pme mesh/force 1.129 Step Time 6369000 12738.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48474e+03 2.40549e+04 1.80091e+04 1.75467e+02 3.36630e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62006e+04 -2.36721e+03 -2.59841e+05 6.24831e+02 -1.45292e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49868e+04 -9.03056e+04 1.53477e+05 2.94321e+02 -3.69288e+02 Constr. rmsd 2.92498e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6369999 vol min/aver 0.302! load imb.: force 8.5% pme mesh/force 1.217 Step Time 6370000 12740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61935e+03 2.41578e+04 1.76572e+04 1.70292e+02 3.38139e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63466e+04 -1.66719e+03 -2.60863e+05 6.75908e+02 -1.45521e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55592e+04 -8.99622e+04 1.53601e+05 2.97385e+02 3.71164e+02 Constr. rmsd 3.03406e-06 DD step 6370999 vol min/aver 0.328 load imb.: force 10.1% pme mesh/force 1.167 Step Time 6371000 12742.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34931e+03 2.45144e+04 1.80012e+04 2.15674e+02 3.40418e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60592e+04 -2.00861e+03 -2.59529e+05 6.51432e+02 -1.44342e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53143e+04 -8.90277e+04 1.53749e+05 2.96074e+02 -2.96955e+02 Constr. rmsd 2.94847e-06 DD step 6371999 vol min/aver 0.333 load imb.: force 8.1% pme mesh/force 1.229 Step Time 6372000 12744.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63292e+03 2.43744e+04 1.80049e+04 1.73414e+02 3.47024e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62680e+04 -2.10483e+03 -2.59241e+05 5.80963e+02 -1.43841e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49866e+04 -8.88540e+04 1.53760e+05 2.94320e+02 -3.13111e+01 Constr. rmsd 3.02659e-06 DD step 6372999 vol min/aver 0.305 load imb.: force 8.5% pme mesh/force 1.223 Step Time 6373000 12746.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51153e+03 2.42995e+04 1.78629e+04 1.79468e+02 3.39306e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63560e+04 -2.78117e+03 -2.58585e+05 6.13111e+02 -1.44151e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54757e+04 -8.86753e+04 1.53660e+05 2.96938e+02 -5.64408e+02 Constr. rmsd 3.12557e-06 DD step 6373999 vol min/aver 0.302 load imb.: force 8.6% pme mesh/force 1.231 Step Time 6374000 12748.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53224e+03 2.47143e+04 1.78715e+04 2.21998e+02 3.46230e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61311e+04 -2.45400e+03 -2.58709e+05 5.99287e+02 -1.43630e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58393e+04 -8.77909e+04 1.53738e+05 2.98884e+02 -1.57628e+02 Constr. rmsd 3.14697e-06 DD step 6374999 vol min/aver 0.313 load imb.: force 9.1% pme mesh/force 1.164 Step Time 6375000 12750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56666e+03 2.45393e+04 1.79182e+04 1.87225e+02 3.41882e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61370e+04 -2.99650e+03 -2.58113e+05 6.73012e+02 -1.43669e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54103e+04 -8.82589e+04 1.53781e+05 2.96588e+02 -5.75878e+02 Constr. rmsd 2.95729e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6375999 vol min/aver 0.320! load imb.: force 8.7% pme mesh/force 1.167 Step Time 6376000 12752.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57443e+03 2.42581e+04 1.78179e+04 1.93574e+02 3.38090e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60566e+04 -2.30153e+03 -2.58975e+05 6.56310e+02 -1.44339e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50698e+04 -8.92694e+04 1.53870e+05 2.94765e+02 -6.71051e+01 Constr. rmsd 2.98097e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6376999 vol min/aver 0.316! load imb.: force 9.5% pme mesh/force 1.208 Step Time 6377000 12754.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48248e+03 2.45421e+04 1.80318e+04 2.16459e+02 3.42798e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61248e+04 -2.79239e+03 -2.58820e+05 6.26300e+02 -1.44161e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55383e+04 -8.86224e+04 1.53850e+05 2.97273e+02 -7.27044e+01 Constr. rmsd 3.07989e-06 DD step 6377999 vol min/aver 0.326 load imb.: force 7.6% pme mesh/force 1.241 Step Time 6378000 12756.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62437e+03 2.40702e+04 1.78244e+04 1.93149e+02 3.53144e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62007e+04 -1.71778e+03 -2.60050e+05 6.32865e+02 -1.44691e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55500e+04 -8.91410e+04 1.53975e+05 2.97335e+02 1.55208e+02 Constr. rmsd 2.93297e-06 DD step 6378999 vol min/aver 0.315 load imb.: force 10.0% pme mesh/force 1.124 Step Time 6379000 12758.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40545e+03 2.42653e+04 1.78827e+04 2.06620e+02 3.32590e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61982e+04 -2.27995e+03 -2.59501e+05 6.17325e+02 -1.44880e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53036e+04 -8.95760e+04 1.54041e+05 2.96017e+02 -8.57964e+01 Constr. rmsd 2.97631e-06 DD step 6379999 vol min/aver 0.304 load imb.: force 9.4% pme mesh/force 1.153 Step Time 6380000 12760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45684e+03 2.43189e+04 1.77628e+04 1.74449e+02 3.47439e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64982e+04 -2.65971e+03 -2.58973e+05 6.17936e+02 -1.44330e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58750e+04 -8.84546e+04 1.54198e+05 2.99075e+02 2.53036e+02 Constr. rmsd 3.10006e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6380999 vol min/aver 0.310! load imb.: force 8.2% pme mesh/force 1.093 Step Time 6381000 12762.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46908e+03 2.41491e+04 1.77217e+04 1.75054e+02 3.36754e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63746e+04 -2.34439e+03 -2.59603e+05 6.39128e+02 -1.45051e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53579e+04 -8.96928e+04 1.54042e+05 2.96307e+02 -4.94813e+02 Constr. rmsd 2.91281e-06 DD step 6381999 vol min/aver 0.312 load imb.: force 13.4% pme mesh/force 1.117 Step Time 6382000 12764.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56539e+03 2.47867e+04 1.76904e+04 1.86775e+02 3.43937e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61705e+04 -2.08685e+03 -2.58479e+05 6.39805e+02 -1.43087e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55459e+04 -8.75409e+04 1.54056e+05 2.97313e+02 -3.08332e+01 Constr. rmsd 3.10785e-06 DD step 6382999 vol min/aver 0.330 load imb.: force 10.7% pme mesh/force 1.157 Step Time 6383000 12766.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41453e+03 2.45826e+04 1.75969e+04 1.66484e+02 3.48225e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62705e+04 -2.20887e+03 -2.58918e+05 6.76807e+02 -1.43937e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55008e+04 -8.84363e+04 1.54082e+05 2.97072e+02 3.48952e+02 Constr. rmsd 2.99397e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6383999 vol min/aver 0.333! load imb.: force 10.2% pme mesh/force 1.167 Step Time 6384000 12768.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51435e+03 2.44378e+04 1.78469e+04 1.93771e+02 3.37059e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62931e+04 -1.52845e+03 -2.59609e+05 6.15424e+02 -1.43865e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55497e+04 -8.83156e+04 1.54124e+05 2.97334e+02 2.29243e+02 Constr. rmsd 3.03727e-06 DD step 6384999 vol min/aver 0.333 load imb.: force 10.4% pme mesh/force 1.092 Step Time 6385000 12770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55729e+03 2.45835e+04 1.79583e+04 1.65847e+02 3.48094e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62413e+04 -2.09496e+03 -2.58889e+05 5.89249e+02 -1.43408e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56655e+04 -8.77425e+04 1.54208e+05 2.97954e+02 2.20639e+02 Constr. rmsd 3.04995e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6385999 vol min/aver 0.343! load imb.: force 7.8% pme mesh/force 1.146 Step Time 6386000 12772.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61195e+03 2.45340e+04 1.78382e+04 1.74210e+02 3.47309e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64840e+04 -1.68469e+03 -2.59420e+05 6.07644e+02 -1.43381e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57589e+04 -8.76222e+04 1.54152e+05 2.98454e+02 4.05940e+02 Constr. rmsd 3.01077e-06 DD step 6386999 vol min/aver 0.324 load imb.: force 7.8% pme mesh/force 1.093 Step Time 6387000 12774.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57985e+03 2.42739e+04 1.78029e+04 2.15121e+02 3.46270e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64174e+04 -2.76980e+03 -2.57857e+05 7.02245e+02 -1.43173e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56208e+04 -8.75518e+04 1.54123e+05 2.97715e+02 -1.48317e+02 Constr. rmsd 3.01590e-06 DD step 6387999 vol min/aver 0.323 load imb.: force 11.4% pme mesh/force 1.145 Step Time 6388000 12776.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62260e+03 2.44254e+04 1.79475e+04 2.02382e+02 3.33536e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65140e+04 -1.82295e+03 -2.59646e+05 6.33237e+02 -1.43788e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56044e+04 -8.81840e+04 1.54268e+05 2.97627e+02 -1.19678e+02 Constr. rmsd 3.10481e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6388999 vol min/aver 0.336! load imb.: force 9.9% pme mesh/force 1.120 Step Time 6389000 12778.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57667e+03 2.43210e+04 1.78938e+04 1.45113e+02 3.50468e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61781e+04 -2.28813e+03 -2.59399e+05 6.61443e+02 -1.44406e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45567e+04 -8.98498e+04 1.54405e+05 2.92019e+02 -1.31817e+02 Constr. rmsd 3.06670e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6389999 vol min/aver 0.297! load imb.: force 14.3% pme mesh/force 1.097 Step Time 6390000 12780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46700e+03 2.45477e+04 1.79613e+04 1.66452e+02 3.43150e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61565e+04 -2.59775e+03 -2.59057e+05 6.40302e+02 -1.44284e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50906e+04 -8.91936e+04 1.54489e+05 2.94877e+02 -5.96600e-01 Constr. rmsd 2.88779e-06 DD step 6390999 vol min/aver 0.300 load imb.: force 9.4% pme mesh/force 1.097 Step Time 6391000 12782.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65146e+03 2.43527e+04 1.80132e+04 1.80408e+02 3.42394e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62313e+04 -2.34029e+03 -2.59276e+05 6.71845e+02 -1.44091e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54461e+04 -8.86451e+04 1.54578e+05 2.96780e+02 -9.30525e+01 Constr. rmsd 2.94632e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6391999 vol min/aver 0.283! load imb.: force 11.9% pme mesh/force 1.163 Step Time 6392000 12784.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56168e+03 2.45279e+04 1.77810e+04 1.80426e+02 3.44747e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63232e+04 -2.15236e+03 -2.59516e+05 6.30639e+02 -1.44216e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57718e+04 -8.84440e+04 1.54434e+05 2.98523e+02 -2.79545e+02 Constr. rmsd 2.99127e-06 DD step 6392999 vol min/aver 0.275 load imb.: force 11.2% pme mesh/force 1.138 Step Time 6393000 12786.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41303e+03 2.41991e+04 1.79744e+04 1.68026e+02 3.43859e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63360e+04 -2.04017e+03 -2.59578e+05 6.57688e+02 -1.44431e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47752e+04 -8.96559e+04 1.54497e+05 2.93188e+02 2.41257e+01 Constr. rmsd 3.02111e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6393999 vol min/aver 0.287! load imb.: force 8.9% pme mesh/force 1.102 Step Time 6394000 12788.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42137e+03 2.43470e+04 1.80290e+04 1.69722e+02 3.41675e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62626e+04 -1.77519e+03 -2.59997e+05 6.10548e+02 -1.44515e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55579e+04 -8.89573e+04 1.54638e+05 2.97378e+02 3.51448e+02 Constr. rmsd 3.02015e-06 DD step 6394999 vol min/aver 0.285 load imb.: force 10.6% pme mesh/force 1.089 Step Time 6395000 12790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42242e+03 2.41477e+04 1.77691e+04 1.56705e+02 3.45681e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61505e+04 -1.58650e+03 -2.59779e+05 6.41978e+02 -1.44620e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49323e+04 -8.96882e+04 1.54709e+05 2.94029e+02 7.07170e+01 Constr. rmsd 3.10427e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6395999 vol min/aver 0.302! load imb.: force 11.9% pme mesh/force 1.145 Step Time 6396000 12792.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51366e+03 2.48407e+04 1.80323e+04 1.97575e+02 3.51826e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62454e+04 -2.19899e+03 -2.59199e+05 6.31024e+02 -1.43419e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49258e+04 -8.84935e+04 1.54823e+05 2.93994e+02 4.26493e+02 Constr. rmsd 3.10084e-06 DD step 6396999 vol min/aver 0.286 load imb.: force 12.6% pme mesh/force 1.093 Step Time 6397000 12794.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43403e+03 2.41469e+04 1.79601e+04 1.81489e+02 3.42255e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62696e+04 -1.73212e+03 -2.60008e+05 6.70990e+02 -1.44654e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51739e+04 -8.94804e+04 1.54681e+05 2.95323e+02 1.36854e+02 Constr. rmsd 2.91696e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6397999 vol min/aver 0.288! load imb.: force 8.8% pme mesh/force 1.127 Step Time 6398000 12796.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22524e+03 2.41901e+04 1.80715e+04 1.81982e+02 3.44435e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64094e+04 -2.13064e+03 -2.59091e+05 6.38915e+02 -1.44060e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50481e+04 -8.90122e+04 1.54632e+05 2.94649e+02 -8.99880e+01 Constr. rmsd 3.00836e-06 DD step 6398999 vol min/aver 0.305 load imb.: force 12.8% pme mesh/force 1.116 Step Time 6399000 12798.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40614e+03 2.44740e+04 1.77080e+04 2.02609e+02 3.42885e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63518e+04 -1.58529e+03 -2.59772e+05 6.29408e+02 -1.44156e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50439e+04 -8.91126e+04 1.54747e+05 2.94626e+02 2.69690e+02 Constr. rmsd 2.82935e-06 DD step 6399999 vol min/aver 0.307 load imb.: force 12.5% pme mesh/force 1.124 Step Time 6400000 12800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63873e+03 2.44236e+04 1.79765e+04 1.49587e+02 3.50947e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60922e+04 -2.29874e+03 -2.58865e+05 6.30749e+02 -1.43743e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51073e+04 -8.86357e+04 1.54731e+05 2.94966e+02 -3.07350e+02 Constr. rmsd 2.98682e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6400999 vol min/aver 0.300! load imb.: force 10.6% pme mesh/force 1.122 Step Time 6401000 12802.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53671e+03 2.41307e+04 1.79833e+04 2.03325e+02 3.38073e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61234e+04 -2.43958e+03 -2.58879e+05 6.13915e+02 -1.44346e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56477e+04 -8.86985e+04 1.54853e+05 2.97858e+02 9.94488e+01 Constr. rmsd 2.93905e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6401999 vol min/aver 0.351! load imb.: force 20.0% pme mesh/force 1.051 Step Time 6402000 12804.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52291e+03 2.44170e+04 1.80224e+04 1.73504e+02 3.44501e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62787e+04 -1.89879e+03 -2.59387e+05 6.17860e+02 -1.43808e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54713e+04 -8.83369e+04 1.54846e+05 2.96914e+02 -1.25107e+02 Constr. rmsd 2.90401e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6402999 vol min/aver 0.338! load imb.: force 10.4% pme mesh/force 1.096 Step Time 6403000 12806.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46113e+03 2.40339e+04 1.79229e+04 1.90430e+02 3.48451e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62553e+04 -1.75102e+03 -2.59666e+05 6.32170e+02 -1.44437e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52282e+04 -8.92087e+04 1.54891e+05 2.95613e+02 8.48539e+01 Constr. rmsd 3.00330e-06 DD step 6403999 vol min/aver 0.347 load imb.: force 8.7% pme mesh/force 1.118 Step Time 6404000 12808.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51019e+03 2.42468e+04 1.78876e+04 1.51692e+02 3.47001e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62486e+04 -2.34893e+03 -2.59267e+05 6.17273e+02 -1.44484e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54057e+04 -8.90783e+04 1.54897e+05 2.96563e+02 8.52324e+01 Constr. rmsd 2.96462e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6404999 vol min/aver 0.356! load imb.: force 10.0% pme mesh/force 1.118 Step Time 6405000 12810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54431e+03 2.43134e+04 1.77582e+04 2.32709e+02 3.34924e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61700e+04 -2.58859e+03 -2.59770e+05 5.73059e+02 -1.45418e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62679e+04 -8.91502e+04 1.54941e+05 3.01178e+02 -3.71206e+02 Constr. rmsd 2.93967e-06 DD step 6405999 vol min/aver 0.333 load imb.: force 9.1% pme mesh/force 1.149 Step Time 6406000 12812.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52388e+03 2.37725e+04 1.80312e+04 1.50000e+02 3.46979e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64374e+04 -1.83730e+03 -2.59548e+05 6.17821e+02 -1.44383e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49166e+04 -8.94664e+04 1.55134e+05 2.93945e+02 1.17596e+02 Constr. rmsd 2.96075e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 6406999 vol min/aver 0.329! load imb.: force 9.9% pme mesh/force 1.097 Step Time 6407000 12814.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49854e+03 2.41378e+04 1.79345e+04 2.05087e+02 3.50514e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64529e+04 -1.86683e+03 -2.59875e+05 6.28117e+02 -1.44380e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50771e+04 -8.93027e+04 1.55148e+05 2.94804e+02 1.46110e+02 Constr. rmsd 2.95545e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 6407999 vol min/aver 0.327! load imb.: force 9.4% pme mesh/force 1.120 Step Time 6408000 12816.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55571e+03 2.40932e+04 1.80855e+04 1.79541e+02 3.39805e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60992e+04 -2.45195e+03 -2.59732e+05 5.76408e+02 -1.45196e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47196e+04 -9.04767e+04 1.55256e+05 2.92891e+02 -3.09950e+02 Constr. rmsd 2.90972e-06 DD step 6408999 vol min/aver 0.314 load imb.: force 10.4% pme mesh/force 1.099 Step Time 6409000 12818.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55202e+03 2.44320e+04 1.80154e+04 2.21285e+02 3.59497e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60996e+04 -2.65137e+03 -2.59495e+05 6.14917e+02 -1.44616e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50707e+04 -8.95450e+04 1.55369e+05 2.94770e+02 1.87081e+02 Constr. rmsd 3.06272e-06 DD step 6409999 vol min/aver 0.345 load imb.: force 8.5% pme mesh/force 1.115 Step Time 6410000 12820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60269e+03 2.43365e+04 1.79847e+04 2.11557e+02 3.51666e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64336e+04 -2.45883e+03 -2.59227e+05 5.84102e+02 -1.44016e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55085e+04 -8.85080e+04 1.55417e+05 2.97113e+02 -5.54960e+01 Constr. rmsd 3.00067e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6410999 vol min/aver 0.342! load imb.: force 11.6% pme mesh/force 1.165 Step Time 6411000 12822.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41782e+03 2.38636e+04 1.77943e+04 1.85116e+02 3.38618e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62146e+04 -1.97568e+03 -2.59999e+05 5.66483e+02 -1.45546e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57449e+04 -8.98014e+04 1.55389e+05 2.98379e+02 -1.47579e+02 Constr. rmsd 2.91542e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6411999 vol min/aver 0.343! load imb.: force 10.6% pme mesh/force 1.191 Step Time 6412000 12824.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53517e+03 2.38975e+04 1.78148e+04 1.63496e+02 3.41885e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62891e+04 -1.87159e+03 -2.60148e+05 6.13722e+02 -1.45287e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43729e+04 -9.09145e+04 1.55442e+05 2.91035e+02 2.85295e+01 Constr. rmsd 2.99034e-06 DD step 6412999 vol min/aver 0.333 load imb.: force 9.5% pme mesh/force 1.166 Step Time 6413000 12826.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57858e+03 2.38622e+04 1.79997e+04 1.74171e+02 3.55789e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62972e+04 -2.36069e+03 -2.59752e+05 6.24517e+02 -1.45019e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46237e+04 -9.03950e+04 1.55419e+05 2.92378e+02 3.36555e+02 Constr. rmsd 3.10962e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6413999 vol min/aver 0.345! load imb.: force 11.9% pme mesh/force 1.168 Step Time 6414000 12828.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51600e+03 2.43688e+04 1.79603e+04 2.00430e+02 3.33278e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60950e+04 -1.89607e+03 -2.60319e+05 5.68839e+02 -1.45173e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49760e+04 -9.01970e+04 1.55413e+05 2.94263e+02 -4.40783e+02 Constr. rmsd 3.01477e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6414999 vol min/aver 0.335! load imb.: force 10.6% pme mesh/force 1.163 Step Time 6415000 12830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55817e+03 2.43067e+04 1.76446e+04 2.03338e+02 3.40051e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62136e+04 -2.07662e+03 -2.59471e+05 5.86482e+02 -1.44634e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53806e+04 -8.92535e+04 1.55439e+05 2.96429e+02 1.55698e+02 Constr. rmsd 3.10751e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6415999 vol min/aver 0.322! load imb.: force 10.1% pme mesh/force 1.138 Step Time 6416000 12832.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53021e+03 2.45674e+04 1.76739e+04 1.62839e+02 3.36413e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63547e+04 -1.86179e+03 -2.59537e+05 5.70170e+02 -1.44176e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48529e+04 -8.93230e+04 1.55308e+05 2.93604e+02 -3.32115e+02 Constr. rmsd 3.03121e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 6416999 vol min/aver 0.304! load imb.: force 10.0% pme mesh/force 1.162 Step Time 6417000 12834.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55580e+03 2.40017e+04 1.78608e+04 1.41907e+02 3.37124e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62767e+04 -2.24742e+03 -2.59610e+05 5.99303e+02 -1.45050e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53894e+04 -8.96610e+04 1.55543e+05 2.96476e+02 8.42541e+01 Constr. rmsd 2.97175e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6417999 vol min/aver 0.303! load imb.: force 10.9% pme mesh/force 1.126 Step Time 6418000 12836.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43151e+03 2.42778e+04 1.78769e+04 1.51163e+02 3.36142e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62953e+04 -2.20623e+03 -2.59275e+05 6.16536e+02 -1.44470e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48361e+04 -8.96341e+04 1.55583e+05 2.93514e+02 -1.48384e+01 Constr. rmsd 3.10133e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6418999 vol min/aver 0.303! load imb.: force 12.2% pme mesh/force 1.179 Step Time 6419000 12838.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51043e+03 2.41984e+04 1.78621e+04 1.74812e+02 3.38396e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62264e+04 -1.73805e+03 -2.60314e+05 5.75300e+02 -1.45121e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54494e+04 -8.96713e+04 1.55658e+05 2.96797e+02 1.34142e+02 Constr. rmsd 3.09211e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6419999 vol min/aver 0.322! load imb.: force 11.4% pme mesh/force 1.179 Step Time 6420000 12840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48525e+03 2.44036e+04 1.78018e+04 1.76277e+02 3.38493e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63420e+04 -1.65942e+03 -2.60398e+05 6.46882e+02 -1.44817e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51911e+04 -8.96255e+04 1.55658e+05 2.95415e+02 4.48321e+01 Constr. rmsd 3.08495e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6420999 vol min/aver 0.340! load imb.: force 9.2% pme mesh/force 1.157 Step Time 6421000 12842.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43311e+03 2.44658e+04 1.79349e+04 2.09368e+02 3.41017e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63320e+04 -2.52157e+03 -2.59335e+05 6.54238e+02 -1.44417e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51541e+04 -8.92631e+04 1.55630e+05 2.95217e+02 8.77089e+01 Constr. rmsd 3.07155e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6421999 vol min/aver 0.337! load imb.: force 11.6% pme mesh/force 1.130 Step Time 6422000 12844.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58465e+03 2.47139e+04 1.79680e+04 1.62093e+02 3.45904e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62735e+04 -2.09923e+03 -2.58824e+05 6.68226e+02 -1.43094e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60797e+04 -8.70147e+04 1.55647e+05 3.00171e+02 2.34517e+01 Constr. rmsd 3.11264e-06 DD step 6422999 vol min/aver 0.330 load imb.: force 9.8% pme mesh/force 1.163 Step Time 6423000 12846.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58827e+03 2.44255e+04 1.79837e+04 1.57462e+02 3.39657e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63562e+04 -2.06642e+03 -2.59301e+05 6.51044e+02 -1.43808e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58398e+04 -8.79686e+04 1.55583e+05 2.98887e+02 -3.46463e+02 Constr. rmsd 2.94258e-06 DD step 6423999 vol min/aver 0.343 load imb.: force 13.8% pme mesh/force 1.141 Step Time 6424000 12848.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52449e+03 2.38600e+04 1.78950e+04 1.80501e+02 3.43725e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63667e+04 -2.24651e+03 -2.59275e+05 6.32043e+02 -1.44626e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49152e+04 -8.97106e+04 1.55682e+05 2.93938e+02 -5.68855e+02 Constr. rmsd 2.99686e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 6424999 vol min/aver 0.324! load imb.: force 9.6% pme mesh/force 1.197 Step Time 6425000 12850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48409e+03 2.44142e+04 1.78038e+04 2.09823e+02 3.48020e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65544e+04 -1.24149e+03 -2.61015e+05 5.90665e+02 -1.44719e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47773e+04 -8.99419e+04 1.55757e+05 2.93200e+02 1.04418e+02 Constr. rmsd 3.05582e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6425999 vol min/aver 0.323! load imb.: force 11.8% pme mesh/force 1.186 Step Time 6426000 12852.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47428e+03 2.39837e+04 1.79330e+04 2.19393e+02 3.50693e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64644e+04 -2.07213e+03 -2.59892e+05 6.29257e+02 -1.44753e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49288e+04 -8.98240e+04 1.55706e+05 2.94011e+02 -9.96731e+00 Constr. rmsd 3.01717e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6426999 vol min/aver 0.316! load imb.: force 8.0% pme mesh/force 1.139 Step Time 6427000 12854.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39207e+03 2.41897e+04 1.78250e+04 1.94318e+02 3.45965e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64962e+04 -2.06980e+03 -2.59881e+05 6.26704e+02 -1.44767e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51949e+04 -8.95722e+04 1.55904e+05 2.95435e+02 3.81267e+02 Constr. rmsd 2.94894e-06 DD step 6427999 vol min/aver 0.328 load imb.: force 15.3% pme mesh/force 1.166 Step Time 6428000 12856.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56377e+03 2.45842e+04 1.81328e+04 1.92706e+02 3.41684e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60372e+04 -1.66179e+03 -2.59380e+05 5.80017e+02 -1.43535e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51141e+04 -8.84204e+04 1.55831e+05 2.95003e+02 -3.04199e+02 Constr. rmsd 2.95947e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6428999 vol min/aver 0.317! load imb.: force 12.1% pme mesh/force 1.145 Step Time 6429000 12858.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64762e+03 2.40774e+04 1.80896e+04 1.89520e+02 3.47792e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61410e+04 -2.45138e+03 -2.58493e+05 6.09633e+02 -1.43712e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53838e+04 -8.83280e+04 1.55953e+05 2.96446e+02 1.68558e+00 Constr. rmsd 3.12789e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 6429999 vol min/aver 0.325! load imb.: force 8.2% pme mesh/force 1.143 Step Time 6430000 12860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39224e+03 2.42403e+04 1.79640e+04 1.82666e+02 3.41294e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63393e+04 -2.54709e+03 -2.59095e+05 6.65134e+02 -1.44446e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49870e+04 -8.94588e+04 1.55934e+05 2.94322e+02 -4.99833e+02 Constr. rmsd 2.89103e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6430999 vol min/aver 0.320! load imb.: force 9.7% pme mesh/force 1.165 Step Time 6431000 12862.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34017e+03 2.44090e+04 1.79605e+04 1.70707e+02 3.53603e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63254e+04 -2.84070e+03 -2.58621e+05 6.10178e+02 -1.44109e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54130e+04 -8.86962e+04 1.55973e+05 2.96602e+02 1.53157e+02 Constr. rmsd 3.07755e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6431999 vol min/aver 0.317! load imb.: force 11.6% pme mesh/force 1.146 Step Time 6432000 12864.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54460e+03 2.39299e+04 1.79740e+04 2.13571e+02 3.40739e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62839e+04 -1.89079e+03 -2.59844e+05 6.52763e+02 -1.44728e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56525e+04 -8.90758e+04 1.56034e+05 2.97884e+02 7.73816e+01 Constr. rmsd 2.91698e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6432999 vol min/aver 0.317! load imb.: force 10.8% pme mesh/force 1.139 Step Time 6433000 12866.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60544e+03 2.41635e+04 1.79839e+04 1.84456e+02 3.53486e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62099e+04 -2.35252e+03 -2.59262e+05 6.63922e+02 -1.44268e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56300e+04 -8.86383e+04 1.55886e+05 2.97764e+02 -4.65767e+01 Constr. rmsd 3.15068e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6433999 vol min/aver 0.336! load imb.: force 10.5% pme mesh/force 1.135 Step Time 6434000 12868.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48719e+03 2.42185e+04 1.80549e+04 1.86108e+02 3.35427e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60132e+04 -2.67715e+03 -2.58655e+05 6.50823e+02 -1.44367e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52595e+04 -8.91073e+04 1.55961e+05 2.95780e+02 1.98340e+02 Constr. rmsd 3.01646e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6434999 vol min/aver 0.343! load imb.: force 9.8% pme mesh/force 1.155 Step Time 6435000 12870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41514e+03 2.46964e+04 1.79107e+04 1.73992e+02 3.44396e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62331e+04 -1.94909e+03 -2.59208e+05 6.56801e+02 -1.43627e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52691e+04 -8.83576e+04 1.56080e+05 2.95832e+02 -3.08568e+01 Constr. rmsd 2.92335e-06 DD step 6435999 vol min/aver 0.337 load imb.: force 9.6% pme mesh/force 1.167 Step Time 6436000 12872.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43317e+03 2.43411e+04 1.80682e+04 1.66391e+02 3.44314e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64334e+04 -2.87053e+03 -2.58429e+05 5.80107e+02 -1.43834e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53849e+04 -8.84489e+04 1.56006e+05 2.96452e+02 -6.42194e+02 Constr. rmsd 2.99857e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6436999 vol min/aver 0.323! load imb.: force 14.8% pme mesh/force 1.155 Step Time 6437000 12874.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54484e+03 2.42921e+04 1.80010e+04 2.11756e+02 3.52049e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66169e+04 -1.69360e+03 -2.60011e+05 6.56234e+02 -1.43861e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62005e+04 -8.76610e+04 1.56033e+05 3.00817e+02 2.24454e+02 Constr. rmsd 2.99603e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6437999 vol min/aver 0.330! load imb.: force 12.7% pme mesh/force 1.118 Step Time 6438000 12876.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.74700e+03 2.42872e+04 1.80588e+04 1.79590e+02 3.39203e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63732e+04 -2.34130e+03 -2.58417e+05 6.27123e+02 -1.43093e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59859e+04 -8.71072e+04 1.55999e+05 2.99669e+02 -2.80416e+02 Constr. rmsd 3.12494e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6438999 vol min/aver 0.324! load imb.: force 11.0% pme mesh/force 1.141 Step Time 6439000 12878.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68400e+03 2.43501e+04 1.78540e+04 2.12982e+02 3.55109e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63902e+04 -1.72298e+03 -2.58894e+05 7.12410e+02 -1.42863e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59118e+04 -8.69508e+04 1.56066e+05 2.99272e+02 2.11049e+02 Constr. rmsd 3.08686e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6439999 vol min/aver 0.312! load imb.: force 10.9% pme mesh/force 1.125 Step Time 6440000 12880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54456e+03 2.44366e+04 1.78602e+04 2.08387e+02 3.45398e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65130e+04 -2.28554e+03 -2.58610e+05 6.35885e+02 -1.43243e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63379e+04 -8.69050e+04 1.56162e+05 3.01553e+02 1.05298e+02 Constr. rmsd 3.02088e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6440999 vol min/aver 0.342! load imb.: force 8.9% pme mesh/force 1.100 Step Time 6441000 12882.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56345e+03 2.42120e+04 1.79592e+04 2.23894e+02 3.46631e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65699e+04 -1.83080e+03 -2.59632e+05 6.82031e+02 -1.43786e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53680e+04 -8.84179e+04 1.56306e+05 2.96361e+02 -2.79381e+01 Constr. rmsd 2.91697e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 6441999 vol min/aver 0.343! load imb.: force 10.3% pme mesh/force 1.119 Step Time 6442000 12884.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50553e+03 2.42685e+04 1.79875e+04 2.15576e+02 3.44244e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62158e+04 -2.25953e+03 -2.59318e+05 6.13119e+02 -1.44329e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45383e+04 -8.97910e+04 1.56279e+05 2.91920e+02 -2.21922e+02 Constr. rmsd 2.81993e-06 DD step 6442999 vol min/aver 0.333 load imb.: force 7.6% pme mesh/force 1.137 Step Time 6443000 12886.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56860e+03 2.49148e+04 1.79311e+04 1.82949e+02 3.35007e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62140e+04 -3.13104e+03 -2.57195e+05 6.09117e+02 -1.42555e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57497e+04 -8.68052e+04 1.56447e+05 2.98404e+02 -2.87278e+02 Constr. rmsd 3.09947e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6443999 vol min/aver 0.332! load imb.: force 9.2% pme mesh/force 1.091 Step Time 6444000 12888.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36197e+03 2.47506e+04 1.79467e+04 1.74355e+02 3.58006e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61810e+04 -2.29314e+03 -2.58454e+05 6.36264e+02 -1.43116e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61303e+04 -8.69855e+04 1.56448e+05 3.00442e+02 4.50680e+02 Constr. rmsd 3.08891e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 6444999 vol min/aver 0.315! load imb.: force 8.8% pme mesh/force 1.138 Step Time 6445000 12890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34758e+03 2.41896e+04 1.79134e+04 1.80516e+02 3.48709e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63031e+04 -2.19571e+03 -2.58958e+05 6.41453e+02 -1.44091e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62092e+04 -8.78822e+04 1.56416e+05 3.00864e+02 3.79019e+01 Constr. rmsd 3.18712e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6445999 vol min/aver 0.333! load imb.: force 9.9% pme mesh/force 1.150 Step Time 6446000 12892.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57984e+03 2.41804e+04 1.80260e+04 1.69220e+02 3.51175e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63513e+04 -1.92179e+03 -2.59239e+05 6.69573e+02 -1.43673e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50959e+04 -8.85772e+04 1.56404e+05 2.94905e+02 1.94891e+02 Constr. rmsd 2.81718e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 6446999 vol min/aver 0.328! load imb.: force 10.5% pme mesh/force 1.131 Step Time 6447000 12894.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42637e+03 2.39877e+04 1.79580e+04 1.87185e+02 3.49158e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61705e+04 -2.35403e+03 -2.58768e+05 6.12631e+02 -1.44288e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54513e+04 -8.88364e+04 1.56399e+05 2.96807e+02 -8.89016e+01 Constr. rmsd 2.89313e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 6447999 vol min/aver 0.326! load imb.: force 10.8% pme mesh/force 1.116 Step Time 6448000 12896.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49884e+03 2.40858e+04 1.79914e+04 1.70521e+02 3.36772e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64427e+04 -2.56839e+03 -2.59189e+05 6.38070e+02 -1.44563e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58384e+04 -8.87241e+04 1.56570e+05 2.98879e+02 -2.81313e+02 Constr. rmsd 2.96855e-06 DD step 6448999 vol min/aver 0.346 load imb.: force 10.9% pme mesh/force 1.112 Step Time 6449000 12898.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53601e+03 2.41621e+04 1.79964e+04 1.71578e+02 3.47249e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61679e+04 -2.44984e+03 -2.58516e+05 5.95795e+02 -1.43864e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55674e+04 -8.82965e+04 1.56728e+05 2.97429e+02 1.10592e+02 Constr. rmsd 3.17504e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6449999 vol min/aver 0.349! load imb.: force 10.0% pme mesh/force 1.092 Step Time 6450000 12900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47172e+03 2.47130e+04 1.79491e+04 2.22725e+02 3.42938e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64065e+04 -2.36970e+03 -2.59089e+05 6.23067e+02 -1.43643e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48397e+04 -8.88032e+04 1.56914e+05 2.93534e+02 5.21770e+02 Constr. rmsd 2.92970e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 6450999 vol min/aver 0.346! load imb.: force 9.6% pme mesh/force 1.091 Step Time 6451000 12902.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26225e+03 2.44285e+04 1.79335e+04 1.91920e+02 3.37619e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61630e+04 -2.50089e+03 -2.59430e+05 6.07913e+02 -1.44968e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46948e+04 -9.02728e+04 1.57008e+05 2.92758e+02 -2.47821e+02 Constr. rmsd 2.92551e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6451999 vol min/aver 0.345! load imb.: force 11.2% pme mesh/force 1.125 Step Time 6452000 12904.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43891e+03 2.43961e+04 1.80435e+04 1.91257e+02 3.44201e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62619e+04 -2.47233e+03 -2.58701e+05 6.06681e+02 -1.43793e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50625e+04 -8.87302e+04 1.56976e+05 2.94726e+02 4.45121e+02 Constr. rmsd 3.13938e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6452999 vol min/aver 0.343! load imb.: force 10.8% pme mesh/force 1.152 Step Time 6453000 12906.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44853e+03 2.45316e+04 1.81080e+04 1.99395e+02 3.47574e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62957e+04 -1.89199e+03 -2.59426e+05 6.43348e+02 -1.43616e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52520e+04 -8.83638e+04 1.56874e+05 2.95740e+02 5.77461e+01 Constr. rmsd 2.88312e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6453999 vol min/aver 0.355! load imb.: force 19.5% pme mesh/force 1.078 Step Time 6454000 12908.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32904e+03 2.42394e+04 1.82442e+04 1.93232e+02 3.48598e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58489e+04 -1.54302e+03 -2.60142e+05 6.03920e+02 -1.44740e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49324e+04 -8.98080e+04 1.56865e+05 2.94030e+02 3.01415e+02 Constr. rmsd 2.97826e-06 DD step 6454999 vol min/aver 0.333 load imb.: force 10.8% pme mesh/force 1.154 Step Time 6455000 12910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39252e+03 2.40680e+04 1.81697e+04 2.01979e+02 3.43929e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61779e+04 -2.38186e+03 -2.58873e+05 6.28237e+02 -1.44177e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55091e+04 -8.86679e+04 1.56973e+05 2.97117e+02 -7.22320e+01 Constr. rmsd 3.04829e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6455999 vol min/aver 0.301! load imb.: force 8.2% pme mesh/force 1.126 Step Time 6456000 12912.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41937e+03 2.43245e+04 1.80637e+04 2.01806e+02 3.47377e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60959e+04 -2.43488e+03 -2.58715e+05 6.60537e+02 -1.43911e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51774e+04 -8.87333e+04 1.56948e+05 2.95341e+02 -9.62573e+01 Constr. rmsd 3.03438e-06 DD step 6456999 vol min/aver 0.301 load imb.: force 12.1% pme mesh/force 1.164 Step Time 6457000 12914.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59725e+03 2.44490e+04 1.79652e+04 1.95301e+02 3.45127e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60053e+04 -1.88147e+03 -2.59402e+05 5.69443e+02 -1.44051e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58041e+04 -8.82464e+04 1.56964e+05 2.98696e+02 1.65026e+02 Constr. rmsd 3.02940e-06 DD step 6457999 vol min/aver 0.307 load imb.: force 14.7% pme mesh/force 1.155 Step Time 6458000 12916.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26668e+03 2.44903e+04 1.79858e+04 1.77306e+02 3.54281e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60072e+04 -1.93498e+03 -2.59508e+05 6.64180e+02 -1.44309e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55030e+04 -8.88062e+04 1.57061e+05 2.97084e+02 5.83906e+02 Constr. rmsd 3.10974e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6458999 vol min/aver 0.310! load imb.: force 10.8% pme mesh/force 1.138 Step Time 6459000 12918.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42543e+03 2.44410e+04 1.80352e+04 1.63707e+02 3.53353e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61406e+04 -2.14453e+03 -2.59063e+05 6.33263e+02 -1.43835e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52376e+04 -8.85972e+04 1.57029e+05 2.95663e+02 1.67249e+02 Constr. rmsd 3.12069e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6459999 vol min/aver 0.293! load imb.: force 13.5% pme mesh/force 1.078 Step Time 6460000 12920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42980e+03 2.43895e+04 1.79030e+04 1.85924e+02 3.50805e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62821e+04 -2.25055e+03 -2.59035e+05 6.03995e+02 -1.43983e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58015e+04 -8.81813e+04 1.57051e+05 2.98682e+02 5.69895e+01 Constr. rmsd 3.09684e-06 DD step 6460999 vol min/aver 0.303 load imb.: force 10.9% pme mesh/force 1.165 Step Time 6461000 12922.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44052e+03 2.47308e+04 1.79703e+04 1.76359e+02 3.47486e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61725e+04 -2.73026e+03 -2.58472e+05 6.30382e+02 -1.43606e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52832e+04 -8.83230e+04 1.57173e+05 2.95908e+02 -3.82047e+02 Constr. rmsd 2.93465e-06 DD step 6461999 vol min/aver 0.304 load imb.: force 11.5% pme mesh/force 1.189 Step Time 6462000 12924.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66222e+03 2.44204e+04 1.80774e+04 1.83321e+02 3.44557e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61080e+04 -2.80251e+03 -2.58218e+05 6.77930e+02 -1.43446e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55551e+04 -8.78906e+04 1.57040e+05 2.97363e+02 -2.73133e+01 Constr. rmsd 3.18512e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6462999 vol min/aver 0.320! load imb.: force 8.7% pme mesh/force 1.204 Step Time 6463000 12926.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58469e+03 2.41388e+04 1.78419e+04 2.13847e+02 3.41638e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60772e+04 -2.69870e+03 -2.58212e+05 6.33448e+02 -1.44004e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61800e+04 -8.78243e+04 1.57078e+05 3.00708e+02 1.52396e+01 Constr. rmsd 3.00879e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 6463999 vol min/aver 0.302! load imb.: force 9.6% pme mesh/force 1.178 Step Time 6464000 12928.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52507e+03 2.45061e+04 1.80163e+04 1.76856e+02 3.41803e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63017e+04 -2.22038e+03 -2.59043e+05 6.01365e+02 -1.43717e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55466e+04 -8.81709e+04 1.57250e+05 2.97317e+02 -5.41515e+02 Constr. rmsd 3.06158e-06 DD step 6464999 vol min/aver 0.339 load imb.: force 9.6% pme mesh/force 1.171 Step Time 6465000 12930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58777e+03 2.46056e+04 1.79172e+04 1.73836e+02 3.59836e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63879e+04 -1.98676e+03 -2.59289e+05 6.30304e+02 -1.43375e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59120e+04 -8.74629e+04 1.57225e+05 2.99273e+02 1.40825e+02 Constr. rmsd 3.04980e-06 DD step 6465999 vol min/aver 0.343 load imb.: force 9.1% pme mesh/force 1.195 Step Time 6466000 12932.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48678e+03 2.46305e+04 1.80486e+04 1.72719e+02 3.52828e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63049e+04 -2.68449e+03 -2.59085e+05 6.65868e+02 -1.43932e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50390e+04 -8.88927e+04 1.57314e+05 2.94600e+02 2.43028e+02 Constr. rmsd 2.99477e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6466999 vol min/aver 0.349! load imb.: force 10.6% pme mesh/force 1.140 Step Time 6467000 12934.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53813e+03 2.45671e+04 1.80330e+04 2.11894e+02 3.53732e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60582e+04 -2.31422e+03 -2.58980e+05 5.74047e+02 -1.43775e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60918e+04 -8.76829e+04 1.57302e+05 3.00235e+02 -1.15350e+02 Constr. rmsd 3.01592e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6467999 vol min/aver 0.367! load imb.: force 7.6% pme mesh/force 1.128 Step Time 6468000 12936.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46968e+03 2.44916e+04 1.81211e+04 1.91260e+02 3.46444e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62256e+04 -2.17074e+03 -2.59263e+05 6.03044e+02 -1.43867e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57164e+04 -8.81504e+04 1.57468e+05 2.98226e+02 -3.00426e+01 Constr. rmsd 3.06755e-06 DD step 6468999 vol min/aver 0.339 load imb.: force 10.6% pme mesh/force 1.185 Step Time 6469000 12938.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50217e+03 2.42511e+04 1.80540e+04 1.98265e+02 3.47270e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61101e+04 -2.44941e+03 -2.59034e+05 6.44447e+02 -1.44250e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55374e+04 -8.87128e+04 1.57390e+05 2.97268e+02 -1.00934e+02 Constr. rmsd 3.05567e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6469999 vol min/aver 0.344! load imb.: force 10.7% pme mesh/force 1.191 Step Time 6470000 12940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62851e+03 2.38450e+04 1.79359e+04 1.87493e+02 3.52722e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61436e+04 -2.70395e+03 -2.59131e+05 6.22718e+02 -1.44945e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48752e+04 -9.00696e+04 1.57358e+05 2.93724e+02 -5.79453e+01 Constr. rmsd 2.86981e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6470999 vol min/aver 0.350! load imb.: force 11.3% pme mesh/force 1.151 Step Time 6471000 12942.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34670e+03 2.40075e+04 1.78540e+04 1.53826e+02 3.53538e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61283e+04 -2.29465e+03 -2.59748e+05 6.03269e+02 -1.45414e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50313e+04 -9.03823e+04 1.57530e+05 2.94559e+02 1.85571e+02 Constr. rmsd 2.97839e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6471999 vol min/aver 0.357! load imb.: force 8.1% pme mesh/force 1.123 Step Time 6472000 12944.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39900e+03 2.45180e+04 1.76653e+04 1.76114e+02 3.39469e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60115e+04 -3.06934e+03 -2.57938e+05 6.12540e+02 -1.44230e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52613e+04 -8.89688e+04 1.57661e+05 2.95790e+02 -5.13132e+01 Constr. rmsd 2.89747e-06 DD step 6472999 vol min/aver 0.351 load imb.: force 11.7% pme mesh/force 1.156 Step Time 6473000 12946.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56567e+03 2.41151e+04 1.78341e+04 2.03643e+02 3.45683e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60168e+04 -2.18939e+03 -2.58880e+05 6.62462e+02 -1.44215e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56835e+04 -8.85314e+04 1.57537e+05 2.98050e+02 -3.05675e+02 Constr. rmsd 3.11839e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 6473999 vol min/aver 0.346! load imb.: force 10.8% pme mesh/force 1.182 Step Time 6474000 12948.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65432e+03 2.45293e+04 1.79622e+04 1.92472e+02 3.36660e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59740e+04 -2.00248e+03 -2.59040e+05 6.57991e+02 -1.43706e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59860e+04 -8.77197e+04 1.57666e+05 2.99669e+02 -1.26338e+02 Constr. rmsd 3.00862e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 6474999 vol min/aver 0.352! load imb.: force 7.7% pme mesh/force 1.199 Step Time 6475000 12950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35838e+03 2.43713e+04 1.80658e+04 1.65464e+02 3.43015e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62305e+04 -1.97221e+03 -2.59042e+05 6.45217e+02 -1.43747e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52457e+04 -8.85013e+04 1.57504e+05 2.95707e+02 -2.07478e+02 Constr. rmsd 2.98028e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6475999 vol min/aver 0.335! load imb.: force 10.9% pme mesh/force 1.156 Step Time 6476000 12952.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53965e+03 2.42897e+04 1.80890e+04 1.75537e+02 3.46184e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62078e+04 -2.29787e+03 -2.59121e+05 6.61274e+02 -1.43994e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55119e+04 -8.84818e+04 1.57624e+05 2.97132e+02 -7.32811e+01 Constr. rmsd 3.05813e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6476999 vol min/aver 0.333! load imb.: force 8.9% pme mesh/force 1.138 Step Time 6477000 12954.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35297e+03 2.43010e+04 1.78602e+04 1.82494e+02 3.43686e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62544e+04 -2.29632e+03 -2.59360e+05 6.42273e+02 -1.44626e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59026e+04 -8.87232e+04 1.57727e+05 2.99223e+02 4.01140e+02 Constr. rmsd 2.97031e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6477999 vol min/aver 0.324! load imb.: force 9.7% pme mesh/force 1.183 Step Time 6478000 12956.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48131e+03 2.40741e+04 1.79305e+04 2.06100e+02 3.37721e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61388e+04 -3.00841e+03 -2.58528e+05 6.19262e+02 -1.44710e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62149e+04 -8.84947e+04 1.57769e+05 3.00894e+02 -4.36081e+02 Constr. rmsd 3.11114e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6478999 vol min/aver 0.315! load imb.: force 12.2% pme mesh/force 1.219 Step Time 6479000 12958.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37829e+03 2.42947e+04 1.78896e+04 1.96242e+02 3.37029e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60643e+04 -2.77342e+03 -2.58678e+05 6.11717e+02 -1.44646e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55249e+04 -8.91214e+04 1.57712e+05 2.97201e+02 -2.19592e+02 Constr. rmsd 3.07384e-06 DD step 6479999 vol min/aver 0.322 load imb.: force 12.1% pme mesh/force 1.153 Step Time 6480000 12960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62877e+03 2.43841e+04 1.79204e+04 1.66334e+02 3.32495e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60515e+04 -1.95554e+03 -2.59124e+05 6.44147e+02 -1.43959e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52113e+04 -8.87476e+04 1.57701e+05 2.95522e+02 -4.79483e+02 Constr. rmsd 3.00955e-06 DD step 6480999 vol min/aver 0.318 load imb.: force 12.7% pme mesh/force 1.158 Step Time 6481000 12962.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42020e+03 2.39855e+04 1.80377e+04 1.68945e+02 3.45340e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60468e+04 -1.90473e+03 -2.58814e+05 6.20778e+02 -1.43986e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49304e+04 -8.90554e+04 1.57710e+05 2.94019e+02 1.57635e+02 Constr. rmsd 3.04523e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6481999 vol min/aver 0.325! load imb.: force 9.9% pme mesh/force 1.162 Step Time 6482000 12964.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49536e+03 2.42557e+04 1.80167e+04 2.06182e+02 3.42286e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61067e+04 -2.29905e+03 -2.59186e+05 6.01518e+02 -1.44380e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57983e+04 -8.85813e+04 1.57983e+05 2.98664e+02 -2.59863e+02 Constr. rmsd 2.93538e-06 DD step 6482999 vol min/aver 0.327 load imb.: force 10.8% pme mesh/force 1.106 Step Time 6483000 12966.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33956e+03 2.42353e+04 1.79894e+04 1.64090e+02 3.29308e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59659e+04 -2.19055e+03 -2.58817e+05 6.51183e+02 -1.44369e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45803e+04 -8.97888e+04 1.58011e+05 2.92145e+02 3.67632e+01 Constr. rmsd 3.02668e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6483999 vol min/aver 0.334! load imb.: force 8.9% pme mesh/force 1.179 Step Time 6484000 12968.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41057e+03 2.42256e+04 1.79843e+04 2.05392e+02 3.41125e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59203e+04 -2.20692e+03 -2.59607e+05 6.24673e+02 -1.45032e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45797e+04 -9.04519e+04 1.58100e+05 2.92142e+02 9.31940e+01 Constr. rmsd 3.01717e-06 DD step 6484999 vol min/aver 0.322 load imb.: force 9.7% pme mesh/force 1.189 Step Time 6485000 12970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47777e+03 2.47045e+04 1.80950e+04 1.80127e+02 3.50285e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58326e+04 -2.50126e+03 -2.58859e+05 6.11146e+02 -1.43956e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47708e+04 -8.91851e+04 1.58001e+05 2.93165e+02 -3.16188e+02 Constr. rmsd 3.05514e-06 DD step 6485999 vol min/aver 0.323 load imb.: force 11.5% pme mesh/force 1.176 Step Time 6486000 12972.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32910e+03 2.38142e+04 1.80181e+04 1.71613e+02 3.38510e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59133e+04 -2.00504e+03 -2.59600e+05 6.46590e+02 -1.45327e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43261e+04 -9.10007e+04 1.58151e+05 2.90785e+02 7.55210e+01 Constr. rmsd 3.08298e-06 DD step 6486999 vol min/aver 0.316 load imb.: force 11.2% pme mesh/force 1.219 Step Time 6487000 12974.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53052e+03 2.41708e+04 1.78746e+04 1.76581e+02 3.33643e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58317e+04 -2.41096e+03 -2.59829e+05 6.40182e+02 -1.45679e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42879e+04 -9.13913e+04 1.58386e+05 2.90580e+02 -2.51894e+02 Constr. rmsd 3.03145e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6487999 vol min/aver 0.328! load imb.: force 11.2% pme mesh/force 1.183 Step Time 6488000 12976.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47733e+03 2.39141e+04 1.79835e+04 1.82327e+02 3.44569e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59913e+04 -2.00080e+03 -2.59867e+05 6.02221e+02 -1.45272e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53265e+04 -8.99453e+04 1.58325e+05 2.96139e+02 3.47353e+01 Constr. rmsd 3.12349e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 6488999 vol min/aver 0.323! load imb.: force 10.5% pme mesh/force 1.156 Step Time 6489000 12978.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55720e+03 2.41069e+04 1.78592e+04 2.05286e+02 3.44990e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60109e+04 -2.68082e+03 -2.58906e+05 6.33474e+02 -1.44764e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41292e+04 -9.06347e+04 1.58509e+05 2.89731e+02 -3.13011e+01 Constr. rmsd 2.84551e-06 DD step 6489999 vol min/aver 0.330 load imb.: force 11.4% pme mesh/force 1.143 Step Time 6490000 12980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57107e+03 2.40391e+04 1.78096e+04 1.99608e+02 3.37298e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57263e+04 -2.05015e+03 -2.59447e+05 6.01285e+02 -1.45177e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49945e+04 -9.01825e+04 1.58485e+05 2.94362e+02 -2.43361e+02 Constr. rmsd 2.97777e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6490999 vol min/aver 0.339! load imb.: force 8.5% pme mesh/force 1.237 Step Time 6491000 12982.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53360e+03 2.42772e+04 1.78407e+04 1.77609e+02 3.39474e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59167e+04 -1.91387e+03 -2.59226e+05 5.94760e+02 -1.44405e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51962e+04 -8.92084e+04 1.58528e+05 2.95442e+02 9.45918e+01 Constr. rmsd 3.03261e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6491999 vol min/aver 0.329! load imb.: force 9.3% pme mesh/force 1.159 Step Time 6492000 12984.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40187e+03 2.41131e+04 1.81739e+04 1.67485e+02 3.39187e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58517e+04 -2.96746e+03 -2.58088e+05 6.31202e+02 -1.44324e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51933e+04 -8.91306e+04 1.58441e+05 2.95426e+02 -2.33663e+02 Constr. rmsd 3.03361e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6492999 vol min/aver 0.334! load imb.: force 11.0% pme mesh/force 1.144 Step Time 6493000 12986.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46084e+03 2.43570e+04 1.79103e+04 1.73815e+02 3.44142e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59197e+04 -2.64006e+03 -2.58604e+05 6.17586e+02 -1.44364e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57561e+04 -8.86077e+04 1.58447e+05 2.98439e+02 -1.53658e+02 Constr. rmsd 3.03246e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6493999 vol min/aver 0.337! load imb.: force 8.9% pme mesh/force 1.145 Step Time 6494000 12988.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45212e+03 2.46479e+04 1.78600e+04 2.15471e+02 3.50033e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58504e+04 -1.98800e+03 -2.58196e+05 6.10868e+02 -1.43047e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58823e+04 -8.71649e+04 1.58371e+05 2.99114e+02 3.11061e+02 Constr. rmsd 2.97649e-06 DD step 6494999 vol min/aver 0.326 load imb.: force 10.4% pme mesh/force 1.212 Step Time 6495000 12990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66822e+03 2.48048e+04 1.79605e+04 2.02938e+02 3.41446e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60335e+04 -2.58854e+03 -2.58296e+05 6.10786e+02 -1.43189e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58427e+04 -8.73467e+04 1.58496e+05 2.98902e+02 -2.05648e+02 Constr. rmsd 3.07731e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6495999 vol min/aver 0.327! load imb.: force 11.4% pme mesh/force 1.191 Step Time 6496000 12992.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39601e+03 2.45936e+04 1.80907e+04 1.84294e+02 3.40572e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60312e+04 -2.04936e+03 -2.58053e+05 6.29555e+02 -1.42772e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58009e+04 -8.69708e+04 1.58362e+05 2.98678e+02 -1.22593e+02 Constr. rmsd 3.13324e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6496999 vol min/aver 0.332! load imb.: force 9.6% pme mesh/force 1.173 Step Time 6497000 12994.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37226e+03 2.42389e+04 1.78920e+04 1.98550e+02 3.47054e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60926e+04 -2.16214e+03 -2.58682e+05 6.23333e+02 -1.43956e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53971e+04 -8.85593e+04 1.58434e+05 2.96517e+02 5.12995e+01 Constr. rmsd 3.09773e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6497999 vol min/aver 0.328! load imb.: force 10.5% pme mesh/force 1.194 Step Time 6498000 12996.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55860e+03 2.47255e+04 1.79001e+04 1.77806e+02 3.46004e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59668e+04 -9.84601e+02 -2.59776e+05 6.18255e+02 -1.43354e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52817e+04 -8.80722e+04 1.58664e+05 2.95899e+02 4.12162e+02 Constr. rmsd 3.06232e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6498999 vol min/aver 0.330! load imb.: force 12.6% pme mesh/force 1.194 Step Time 6499000 12998.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39787e+03 2.42272e+04 1.80592e+04 1.73699e+02 3.43744e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58355e+04 -2.15566e+03 -2.59031e+05 6.00697e+02 -1.44455e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48764e+04 -8.95787e+04 1.58579e+05 2.93730e+02 1.78144e+02 Constr. rmsd 3.00682e-06 DD step 6499999 vol min/aver 0.318 load imb.: force 9.1% pme mesh/force 1.148 Step Time 6500000 13000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55606e+03 2.41800e+04 1.79861e+04 1.57007e+02 3.44963e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59828e+04 -1.81655e+03 -2.59566e+05 6.12968e+02 -1.44458e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46028e+04 -8.98555e+04 1.58688e+05 2.92266e+02 4.17645e+02 Constr. rmsd 2.88954e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6500999 vol min/aver 0.324! load imb.: force 9.6% pme mesh/force 1.159 Step Time 6501000 13002.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59700e+03 2.41446e+04 1.81048e+04 1.70317e+02 3.44174e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60938e+04 -1.89214e+03 -2.59418e+05 6.40607e+02 -1.44117e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50940e+04 -8.90232e+04 1.58768e+05 2.94895e+02 -2.86780e+02 Constr. rmsd 3.08125e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6501999 vol min/aver 0.334! load imb.: force 8.1% pme mesh/force 1.150 Step Time 6502000 13004.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61839e+03 2.43088e+04 1.81436e+04 1.50911e+02 3.38455e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60315e+04 -2.20665e+03 -2.59500e+05 6.19028e+02 -1.44450e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47196e+04 -8.97304e+04 1.58940e+05 2.92891e+02 2.39878e+02 Constr. rmsd 2.93360e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6502999 vol min/aver 0.323! load imb.: force 11.2% pme mesh/force 1.252 Step Time 6503000 13006.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44342e+03 2.41369e+04 1.80149e+04 1.75021e+02 3.45894e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61175e+04 -2.13804e+03 -2.59926e+05 6.29121e+02 -1.45088e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49182e+04 -9.01700e+04 1.58851e+05 2.93954e+02 1.01799e+02 Constr. rmsd 2.93298e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 6503999 vol min/aver 0.330! load imb.: force 9.5% pme mesh/force 1.180 Step Time 6504000 13008.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47713e+03 2.44529e+04 1.81888e+04 1.85507e+02 3.55745e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63287e+04 -1.91817e+03 -2.59682e+05 6.12221e+02 -1.43797e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59486e+04 -8.78484e+04 1.58813e+05 2.99469e+02 1.80524e+02 Constr. rmsd 3.00191e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 6504999 vol min/aver 0.328! load imb.: force 11.9% pme mesh/force 1.195 Step Time 6505000 13010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48942e+03 2.42652e+04 1.79163e+04 1.89663e+02 3.43501e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62625e+04 -2.74088e+03 -2.58301e+05 6.26804e+02 -1.43857e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.65961e+04 -8.72612e+04 1.58716e+05 3.02935e+02 -4.33207e+02 Constr. rmsd 3.16502e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6505999 vol min/aver 0.331! load imb.: force 11.8% pme mesh/force 1.158 Step Time 6506000 13012.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62372e+03 2.48308e+04 1.81990e+04 1.89540e+02 3.43190e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57314e+04 -2.87408e+03 -2.57985e+05 6.40392e+02 -1.43212e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53129e+04 -8.78992e+04 1.58922e+05 2.96066e+02 -2.54716e+02 Constr. rmsd 3.02680e-06 DD step 6506999 vol min/aver 0.306 load imb.: force 8.9% pme mesh/force 1.208 Step Time 6507000 13014.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35625e+03 2.43450e+04 1.78605e+04 1.94406e+02 3.55834e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60459e+04 -2.28918e+03 -2.59206e+05 6.26283e+02 -1.44508e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51723e+04 -8.93362e+04 1.58839e+05 2.95314e+02 -1.68367e+02 Constr. rmsd 2.91554e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 6507999 vol min/aver 0.297! load imb.: force 10.8% pme mesh/force 1.168 Step Time 6508000 13016.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40024e+03 2.39743e+04 1.80962e+04 2.24973e+02 3.44580e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59978e+04 -2.04681e+03 -2.59548e+05 6.64519e+02 -1.44791e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50837e+04 -8.97077e+04 1.58947e+05 2.94840e+02 5.40654e+02 Constr. rmsd 3.06213e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6508999 vol min/aver 0.304! load imb.: force 18.6% pme mesh/force 1.084 Step Time 6509000 13018.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42461e+03 2.42722e+04 1.79775e+04 1.73501e+02 3.39958e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61336e+04 -2.03762e+03 -2.59618e+05 6.15924e+02 -1.44659e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49332e+04 -8.97256e+04 1.59140e+05 2.94034e+02 5.25392e+02 Constr. rmsd 2.99846e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6509999 vol min/aver 0.326! load imb.: force 9.7% pme mesh/force 1.176 Step Time 6510000 13020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49934e+03 2.43411e+04 1.81071e+04 2.11281e+02 3.39863e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59810e+04 -2.26574e+03 -2.59030e+05 6.41429e+02 -1.44116e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46388e+04 -8.94774e+04 1.59157e+05 2.92458e+02 -1.50277e+02 Constr. rmsd 3.01381e-06 DD step 6510999 vol min/aver 0.329 load imb.: force 9.0% pme mesh/force 1.131 Step Time 6511000 13022.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48926e+03 2.47588e+04 1.80742e+04 1.92625e+02 3.45227e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60396e+04 -2.36693e+03 -2.59352e+05 5.94098e+02 -1.44118e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52487e+04 -8.88692e+04 1.59193e+05 2.95723e+02 -3.61625e+01 Constr. rmsd 2.87300e-06 DD step 6511999 vol min/aver 0.315 load imb.: force 10.9% pme mesh/force 1.152 Step Time 6512000 13024.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59536e+03 2.39093e+04 1.79875e+04 1.81367e+02 3.44423e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60645e+04 -1.84843e+03 -2.60083e+05 5.91918e+02 -1.45157e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54288e+04 -8.97280e+04 1.59177e+05 2.96687e+02 3.87724e+02 Constr. rmsd 2.95756e-06 DD step 6512999 vol min/aver 0.325 load imb.: force 9.8% pme mesh/force 1.184 Step Time 6513000 13026.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49522e+03 2.41447e+04 1.79856e+04 1.97844e+02 3.38154e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60754e+04 -2.20315e+03 -2.59661e+05 6.13079e+02 -1.44971e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50211e+04 -8.99495e+04 1.59174e+05 2.94505e+02 -2.13345e+02 Constr. rmsd 2.95349e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6513999 vol min/aver 0.354! load imb.: force 13.2% pme mesh/force 1.186 Step Time 6514000 13028.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45824e+03 2.43074e+04 1.81141e+04 1.84029e+02 3.47673e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59953e+04 -1.83234e+03 -2.59640e+05 5.79633e+02 -1.44357e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51620e+04 -8.91950e+04 1.59325e+05 2.95259e+02 1.56501e+02 Constr. rmsd 3.10925e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6514999 vol min/aver 0.348! load imb.: force 9.2% pme mesh/force 1.191 Step Time 6515000 13030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53829e+03 2.42676e+04 1.80837e+04 1.66602e+02 3.42537e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58191e+04 -2.38290e+03 -2.58995e+05 6.23016e+02 -1.44454e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52360e+04 -8.92178e+04 1.59323e+05 2.95655e+02 -6.29259e+01 Constr. rmsd 3.01289e-06 DD step 6515999 vol min/aver 0.351 load imb.: force 12.0% pme mesh/force 1.169 Step Time 6516000 13032.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46714e+03 2.44314e+04 1.80439e+04 2.17662e+02 3.46033e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60463e+04 -1.97243e+03 -2.59432e+05 6.44718e+02 -1.44093e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54254e+04 -8.86676e+04 1.59205e+05 2.96669e+02 4.42947e+02 Constr. rmsd 3.04948e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6516999 vol min/aver 0.328! load imb.: force 9.2% pme mesh/force 1.179 Step Time 6517000 13034.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34645e+03 2.42448e+04 1.79116e+04 1.88299e+02 3.45285e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59561e+04 -2.19724e+03 -2.59186e+05 6.08167e+02 -1.44675e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52472e+04 -8.94276e+04 1.59299e+05 2.95715e+02 -1.94515e+02 Constr. rmsd 3.10380e-06 DD step 6517999 vol min/aver 0.337 load imb.: force 8.4% pme mesh/force 1.214 Step Time 6518000 13036.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53899e+03 2.43113e+04 1.78517e+04 1.82799e+02 3.48709e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59413e+04 -2.13418e+03 -2.59309e+05 6.09991e+02 -1.44520e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53687e+04 -8.91516e+04 1.59448e+05 2.96365e+02 5.50744e+02 Constr. rmsd 2.99898e-06 DD step 6518999 vol min/aver 0.327 load imb.: force 10.8% pme mesh/force 1.200 Step Time 6519000 13038.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47970e+03 2.42354e+04 1.79938e+04 1.72894e+02 3.40249e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58617e+04 -2.59813e+03 -2.59317e+05 5.77482e+02 -1.45191e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48599e+04 -9.03315e+04 1.59507e+05 2.93642e+02 -4.13016e+02 Constr. rmsd 2.94248e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6519999 vol min/aver 0.315! load imb.: force 10.3% pme mesh/force 1.212 Step Time 6520000 13040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67043e+03 2.43503e+04 1.80845e+04 1.90315e+02 3.51874e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62231e+04 -1.77020e+03 -2.60323e+05 6.00981e+02 -1.44455e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49193e+04 -8.95355e+04 1.59558e+05 2.93960e+02 1.95783e+01 Constr. rmsd 3.05238e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6520999 vol min/aver 0.318! load imb.: force 12.6% pme mesh/force 1.171 Step Time 6521000 13042.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.75258e+03 2.45835e+04 1.79644e+04 2.01708e+02 3.49233e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59050e+04 -2.29012e+03 -2.58622e+05 6.22995e+02 -1.43390e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59055e+04 -8.74841e+04 1.59392e+05 2.99238e+02 -1.21358e+02 Constr. rmsd 2.92760e-06 DD step 6521999 vol min/aver 0.308 load imb.: force 8.4% pme mesh/force 1.194 Step Time 6522000 13044.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46110e+03 2.42510e+04 1.78709e+04 1.75100e+02 3.45308e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61354e+04 -2.05613e+03 -2.59619e+05 5.68476e+02 -1.44760e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54522e+04 -8.93081e+04 1.59433e+05 2.96812e+02 3.19128e+01 Constr. rmsd 2.96944e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6522999 vol min/aver 0.331! load imb.: force 10.3% pme mesh/force 1.205 Step Time 6523000 13046.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48977e+03 2.37237e+04 1.79942e+04 2.03127e+02 3.57200e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61288e+04 -2.77307e+03 -2.59135e+05 6.00508e+02 -1.45196e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48689e+04 -9.03273e+04 1.59640e+05 2.93690e+02 -1.85203e+02 Constr. rmsd 2.97210e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 6523999 vol min/aver 0.327! load imb.: force 10.8% pme mesh/force 1.202 Step Time 6524000 13048.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43559e+03 2.43235e+04 1.78217e+04 1.98997e+02 3.41305e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59506e+04 -2.64402e+03 -2.59201e+05 6.16070e+02 -1.45086e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57231e+04 -8.93629e+04 1.59704e+05 2.98262e+02 6.74292e+01 Constr. rmsd 2.96697e-06 DD step 6524999 vol min/aver 0.324 load imb.: force 10.8% pme mesh/force 1.189 Step Time 6525000 13050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62493e+03 2.45079e+04 1.81008e+04 1.91016e+02 3.43716e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59974e+04 -2.73795e+03 -2.59068e+05 6.12269e+02 -1.44334e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54631e+04 -8.88713e+04 1.59888e+05 2.96871e+02 -6.42181e+01 Constr. rmsd 3.00832e-06 DD step 6525999 vol min/aver 0.324 load imb.: force 10.5% pme mesh/force 1.147 Step Time 6526000 13052.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58340e+03 2.44674e+04 1.77995e+04 2.02440e+02 3.48161e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60413e+04 -2.85609e+03 -2.58714e+05 5.96346e+02 -1.44398e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56366e+04 -8.87613e+04 1.59820e+05 2.97799e+02 -8.15638e+01 Constr. rmsd 3.22660e-06 DD step 6526999 vol min/aver 0.329 load imb.: force 12.7% pme mesh/force 1.194 Step Time 6527000 13054.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40344e+03 2.46127e+04 1.77892e+04 1.66310e+02 3.36489e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60300e+04 -1.55040e+03 -2.60030e+05 6.07110e+02 -1.44607e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51141e+04 -8.94931e+04 1.59809e+05 2.95002e+02 1.11272e+02 Constr. rmsd 3.08515e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6527999 vol min/aver 0.334! load imb.: force 10.8% pme mesh/force 1.161 Step Time 6528000 13056.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45429e+03 2.46740e+04 1.77942e+04 2.04108e+02 3.34255e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59087e+04 -1.95065e+03 -2.59501e+05 6.19514e+02 -1.44454e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57777e+04 -8.86762e+04 1.59818e+05 2.98554e+02 -3.29708e+02 Constr. rmsd 2.94717e-06 DD step 6528999 vol min/aver 0.329 load imb.: force 11.1% pme mesh/force 1.181 Step Time 6529000 13058.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66481e+03 2.46142e+04 1.79217e+04 1.87550e+02 3.38073e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58249e+04 -1.67062e+03 -2.59824e+05 6.06332e+02 -1.44294e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54603e+04 -8.88337e+04 1.59915e+05 2.96855e+02 -7.56205e+01 Constr. rmsd 3.00972e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6529999 vol min/aver 0.331! load imb.: force 12.6% pme mesh/force 1.233 Step Time 6530000 13060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59058e+03 2.42073e+04 1.79432e+04 1.75981e+02 3.43334e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59086e+04 -2.63136e+03 -2.58236e+05 5.94990e+02 -1.44013e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54585e+04 -8.85544e+04 1.59918e+05 2.96846e+02 -6.09375e+01 Constr. rmsd 3.06025e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6530999 vol min/aver 0.328! load imb.: force 9.7% pme mesh/force 1.215 Step Time 6531000 13062.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53466e+03 2.47616e+04 1.80641e+04 1.93316e+02 3.43945e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59490e+04 -2.13866e+03 -2.58493e+05 5.95426e+02 -1.43094e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54401e+04 -8.76536e+04 1.59758e+05 2.96748e+02 2.69198e+02 Constr. rmsd 2.94285e-06 DD step 6531999 vol min/aver 0.351 load imb.: force 8.8% pme mesh/force 1.244 Step Time 6532000 13064.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49687e+03 2.42812e+04 1.80118e+04 1.76895e+02 3.41206e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60718e+04 -1.47902e+03 -2.60101e+05 5.97448e+02 -1.44532e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53344e+04 -8.91975e+04 1.59755e+05 2.96182e+02 -1.70787e+02 Constr. rmsd 2.92020e-06 DD step 6532999 vol min/aver 0.349 load imb.: force 11.5% pme mesh/force 1.187 Step Time 6533000 13066.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52346e+03 2.43863e+04 1.77793e+04 1.69631e+02 3.30702e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59540e+04 -1.74611e+03 -2.59170e+05 6.44147e+02 -1.44152e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59119e+04 -8.82403e+04 1.59732e+05 2.99273e+02 1.63791e+02 Constr. rmsd 3.01029e-06 DD step 6533999 vol min/aver 0.340 load imb.: force 8.9% pme mesh/force 1.234 Step Time 6534000 13068.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45478e+03 2.44409e+04 1.78358e+04 1.44611e+02 3.44945e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60158e+04 -1.50343e+03 -2.59831e+05 6.06688e+02 -1.44386e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53036e+04 -8.90823e+04 1.59809e+05 2.96017e+02 3.36076e+02 Constr. rmsd 2.90874e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6534999 vol min/aver 0.344! load imb.: force 9.3% pme mesh/force 1.192 Step Time 6535000 13070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62181e+03 2.41742e+04 1.79933e+04 2.13332e+02 3.44326e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61400e+04 -2.17250e+03 -2.58769e+05 6.09408e+02 -1.43746e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56638e+04 -8.80819e+04 1.59669e+05 2.97945e+02 -4.30845e+02 Constr. rmsd 2.97702e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6535999 vol min/aver 0.319! load imb.: force 12.3% pme mesh/force 1.160 Step Time 6536000 13072.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49390e+03 2.45963e+04 1.79850e+04 2.01595e+02 3.46249e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59141e+04 -2.03427e+03 -2.58386e+05 6.29824e+02 -1.43137e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60729e+04 -8.70641e+04 1.59828e+05 3.00134e+02 -4.65193e+01 Constr. rmsd 2.98863e-06 DD step 6536999 vol min/aver 0.325 load imb.: force 7.1% pme mesh/force 1.236 Step Time 6537000 13074.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60310e+03 2.44974e+04 1.78868e+04 1.71414e+02 3.56555e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60468e+04 -1.88658e+03 -2.58561e+05 6.84361e+02 -1.42992e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59952e+04 -8.69966e+04 1.59857e+05 2.99718e+02 1.45846e+02 Constr. rmsd 3.05047e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6537999 vol min/aver 0.306! load imb.: force 12.4% pme mesh/force 1.144 Step Time 6538000 13076.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48973e+03 2.43130e+04 1.80215e+04 1.96752e+02 3.49428e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58673e+04 -2.19675e+03 -2.58271e+05 6.06856e+02 -1.43478e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53619e+04 -8.81162e+04 1.59785e+05 2.96328e+02 2.01335e+02 Constr. rmsd 3.10773e-06 DD step 6538999 vol min/aver 0.317 load imb.: force 14.7% pme mesh/force 1.102 Step Time 6539000 13078.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38488e+03 2.45639e+04 1.80055e+04 1.95713e+02 3.33841e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57474e+04 -1.06828e+03 -2.59317e+05 6.31698e+02 -1.43518e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53353e+04 -8.81822e+04 1.59856e+05 2.96186e+02 1.26087e+02 Constr. rmsd 3.06012e-06 DD step 6539999 vol min/aver 0.322 load imb.: force 9.5% pme mesh/force 1.238 Step Time 6540000 13080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.75258e+03 2.42898e+04 1.81149e+04 1.65631e+02 3.36448e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57261e+04 -1.45617e+03 -2.59115e+05 6.26444e+02 -1.43531e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51619e+04 -8.83695e+04 1.60039e+05 2.95258e+02 2.94809e+02 Constr. rmsd 2.95977e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 6540999 vol min/aver 0.318! load imb.: force 10.9% pme mesh/force 1.129 Step Time 6541000 13082.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39640e+03 2.45093e+04 1.80325e+04 2.19350e+02 3.38721e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58935e+04 -2.54668e+03 -2.57794e+05 6.30954e+02 -1.43272e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53925e+04 -8.78793e+04 1.60011e+05 2.96492e+02 9.18452e+01 Constr. rmsd 2.99869e-06 DD step 6541999 vol min/aver 0.336 load imb.: force 11.1% pme mesh/force 1.270 Step Time 6542000 13084.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50527e+03 2.42364e+04 1.78294e+04 1.72359e+02 3.42617e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59261e+04 -1.71341e+03 -2.59771e+05 6.37750e+02 -1.44751e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50883e+04 -8.96622e+04 1.59979e+05 2.94864e+02 -2.73939e+02 Constr. rmsd 2.89549e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6542999 vol min/aver 0.339! load imb.: force 14.9% pme mesh/force 1.111 Step Time 6543000 13086.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58752e+03 2.44633e+04 1.78367e+04 1.78784e+02 3.33152e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59775e+04 -1.96049e+03 -2.59410e+05 6.12657e+02 -1.44382e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53229e+04 -8.90593e+04 1.60028e+05 2.96120e+02 2.45596e+02 Constr. rmsd 3.04917e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6543999 vol min/aver 0.333! load imb.: force 13.4% pme mesh/force 1.219 Step Time 6544000 13088.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53669e+03 2.42398e+04 1.80587e+04 1.92307e+02 3.47457e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56361e+04 -1.94985e+03 -2.58899e+05 6.19366e+02 -1.44091e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53478e+04 -8.87436e+04 1.60121e+05 2.96253e+02 -2.23114e+02 Constr. rmsd 3.08496e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6544999 vol min/aver 0.326! load imb.: force 13.1% pme mesh/force 1.118 Step Time 6545000 13090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53056e+03 2.42578e+04 1.78535e+04 1.59074e+02 3.42810e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56514e+04 -2.21015e+03 -2.58703e+05 6.11954e+02 -1.44420e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53466e+04 -8.90739e+04 1.60195e+05 2.96247e+02 -5.60378e+01 Constr. rmsd 2.90998e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6545999 vol min/aver 0.322! load imb.: force 8.7% pme mesh/force 1.556 Step Time 6546000 13092.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41621e+03 2.37194e+04 1.78887e+04 2.11337e+02 3.43493e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59905e+04 -1.17741e+03 -2.60217e+05 5.85448e+02 -1.45148e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54451e+04 -8.97032e+04 1.60220e+05 2.96774e+02 3.00736e+01 Constr. rmsd 2.85061e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 6546999 vol min/aver 0.334! load imb.: force 9.4% pme mesh/force 1.141 Step Time 6547000 13094.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50272e+03 2.45493e+04 1.79178e+04 1.65846e+02 3.46267e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58967e+04 -1.98295e+03 -2.59298e+05 6.02894e+02 -1.44183e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53141e+04 -8.88689e+04 1.60265e+05 2.96073e+02 -8.20291e+00 Constr. rmsd 2.94984e-06 DD step 6547999 vol min/aver 0.337 load imb.: force 14.0% pme mesh/force 1.107 Step Time 6548000 13096.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43315e+03 2.43958e+04 1.79254e+04 1.88194e+02 3.44243e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60175e+04 -2.04705e+03 -2.58862e+05 5.84596e+02 -1.43922e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47323e+04 -8.91893e+04 1.60337e+05 2.92959e+02 -3.77817e+02 Constr. rmsd 3.09099e-06 DD step 6548999 vol min/aver 0.322 load imb.: force 9.9% pme mesh/force 1.213 Step Time 6549000 13098.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36356e+03 2.43354e+04 1.79876e+04 1.62899e+02 3.46692e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58555e+04 -2.46878e+03 -2.58433e+05 6.05678e+02 -1.44124e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57808e+04 -8.83437e+04 1.60338e+05 2.98571e+02 1.52214e+02 Constr. rmsd 2.96428e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 6549999 vol min/aver 0.321! load imb.: force 11.5% pme mesh/force 1.101 Step Time 6550000 13100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41539e+03 2.45412e+04 1.78103e+04 2.13423e+02 3.39290e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57896e+04 -2.32748e+03 -2.58472e+05 6.18387e+02 -1.44018e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49297e+04 -8.90884e+04 1.60398e+05 2.94015e+02 -2.37272e+02 Constr. rmsd 3.08896e-06 DD step 6550999 vol min/aver 0.329 load imb.: force 7.7% pme mesh/force 1.180 Step Time 6551000 13102.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41221e+03 2.41639e+04 1.78781e+04 2.08960e+02 3.42768e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59257e+04 -2.27712e+03 -2.59291e+05 6.15834e+02 -1.44936e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54382e+04 -8.94977e+04 1.60433e+05 2.96737e+02 3.13837e+01 Constr. rmsd 2.84852e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6551999 vol min/aver 0.335! load imb.: force 11.4% pme mesh/force 1.577 Step Time 6552000 13104.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38690e+03 2.44946e+04 1.79133e+04 1.40231e+02 3.40763e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56327e+04 -2.25492e+03 -2.58621e+05 5.94466e+02 -1.44306e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54567e+04 -8.88489e+04 1.60505e+05 2.96836e+02 1.23030e+02 Constr. rmsd 3.06337e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6552999 vol min/aver 0.317! load imb.: force 12.8% pme mesh/force 1.246 Step Time 6553000 13106.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.20419e+03 2.44569e+04 1.78800e+04 1.92220e+02 3.40280e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60080e+04 -1.81967e+03 -2.59823e+05 6.18537e+02 -1.44880e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45950e+04 -9.02847e+04 1.60619e+05 2.92224e+02 4.66006e+01 Constr. rmsd 2.92053e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6553999 vol min/aver 0.337! load imb.: force 8.8% pme mesh/force 1.289 Step Time 6554000 13108.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47588e+03 2.41079e+04 1.81025e+04 1.80493e+02 3.45536e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58187e+04 -2.30535e+03 -2.59180e+05 6.08954e+02 -1.44735e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49492e+04 -8.97859e+04 1.60508e+05 2.94120e+02 -1.23006e+02 Constr. rmsd 2.88090e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 6554999 vol min/aver 0.342! load imb.: force 9.3% pme mesh/force 1.222 Step Time 6555000 13110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54173e+03 2.47176e+04 1.79118e+04 1.90962e+02 3.51263e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59859e+04 -2.03272e+03 -2.59488e+05 5.90679e+02 -1.44069e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53447e+04 -8.87247e+04 1.60433e+05 2.96237e+02 -5.68509e+02 Constr. rmsd 2.98313e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 6555999 vol min/aver 0.330! load imb.: force 9.8% pme mesh/force 1.166 Step Time 6556000 13112.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34830e+03 2.44847e+04 1.79463e+04 1.87104e+02 3.47331e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55933e+04 -2.73870e+03 -2.57500e+05 6.38176e+02 -1.43567e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52402e+04 -8.83272e+04 1.60467e+05 2.95677e+02 -1.70912e+02 Constr. rmsd 3.03974e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6556999 vol min/aver 0.319! load imb.: force 8.7% pme mesh/force 1.176 Step Time 6557000 13114.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31669e+03 2.45217e+04 1.81031e+04 2.23785e+02 3.41749e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57578e+04 -2.25760e+03 -2.58537e+05 6.11455e+02 -1.43843e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58421e+04 -8.80005e+04 1.60517e+05 2.98899e+02 2.34706e+02 Constr. rmsd 3.15182e-06 DD step 6557999 vol min/aver 0.348 load imb.: force 9.5% pme mesh/force 1.218 Step Time 6558000 13116.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49221e+03 2.43414e+04 1.79169e+04 1.80095e+02 3.36030e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58473e+04 -1.38122e+03 -2.59213e+05 5.84006e+02 -1.43872e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50420e+04 -8.88300e+04 1.60610e+05 2.94616e+02 1.23654e+02 Constr. rmsd 3.00082e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6558999 vol min/aver 0.318! load imb.: force 13.2% pme mesh/force 1.178 Step Time 6559000 13118.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61230e+03 2.37901e+04 1.78116e+04 1.65885e+02 3.57742e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61658e+04 -1.86258e+03 -2.59486e+05 6.17964e+02 -1.44607e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46283e+04 -8.99790e+04 1.60674e+05 2.92402e+02 -1.30737e+01 Constr. rmsd 3.04774e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6559999 vol min/aver 0.324! load imb.: force 12.6% pme mesh/force 1.167 Step Time 6560000 13120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62740e+03 2.44807e+04 1.80555e+04 1.58472e+02 3.45967e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57370e+04 -3.17559e+03 -2.57615e+05 6.21599e+02 -1.43650e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49846e+04 -8.86653e+04 1.60785e+05 2.94309e+02 -1.57458e+02 Constr. rmsd 3.04601e-06 DD step 6560999 vol min/aver 0.328 load imb.: force 9.6% pme mesh/force 1.196 Step Time 6561000 13122.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34827e+03 2.45326e+04 1.81132e+04 2.02503e+02 3.47335e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59098e+04 -2.06170e+03 -2.58972e+05 6.35688e+02 -1.43818e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52606e+04 -8.85576e+04 1.60756e+05 2.95787e+02 1.30089e+02 Constr. rmsd 2.93926e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6561999 vol min/aver 0.328! load imb.: force 13.0% pme mesh/force 1.156 Step Time 6562000 13124.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55034e+03 2.43670e+04 1.77013e+04 1.93466e+02 3.37922e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58609e+04 -2.83293e+03 -2.57975e+05 6.07216e+02 -1.44148e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60004e+04 -8.81477e+04 1.60697e+05 2.99746e+02 -2.97319e+02 Constr. rmsd 3.08267e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6562999 vol min/aver 0.325! load imb.: force 11.8% pme mesh/force 1.209 Step Time 6563000 13126.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57265e+03 2.44793e+04 1.79993e+04 2.08134e+02 3.32091e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57874e+04 -1.78279e+03 -2.59169e+05 6.29439e+02 -1.43954e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52112e+04 -8.87432e+04 1.60765e+05 2.95522e+02 -1.98845e+02 Constr. rmsd 2.93024e-06 DD step 6563999 vol min/aver 0.321 load imb.: force 12.4% pme mesh/force 1.178 Step Time 6564000 13128.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59339e+03 2.39925e+04 1.80134e+04 2.20161e+02 3.38017e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59450e+04 -2.51156e+03 -2.58559e+05 5.87281e+02 -1.44339e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51521e+04 -8.91865e+04 1.60869e+05 2.95206e+02 -3.04278e+02 Constr. rmsd 3.09373e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 6564999 vol min/aver 0.322! load imb.: force 10.5% pme mesh/force 1.316 Step Time 6565000 13130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35725e+03 2.38955e+04 1.80893e+04 1.64645e+02 3.43946e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60439e+04 -2.13270e+03 -2.59651e+05 5.79901e+02 -1.45214e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57779e+04 -8.94359e+04 1.60946e+05 2.98555e+02 1.45370e+02 Constr. rmsd 3.10697e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6565999 vol min/aver 0.320! load imb.: force 8.0% pme mesh/force 1.255 Step Time 6566000 13132.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56948e+03 2.41813e+04 1.80556e+04 1.67243e+02 3.40713e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60603e+04 -2.33793e+03 -2.59198e+05 6.29878e+02 -1.44465e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53710e+04 -8.90939e+04 1.60994e+05 2.96377e+02 1.50511e+01 Constr. rmsd 3.24406e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 6566999 vol min/aver 0.336! load imb.: force 9.9% pme mesh/force 1.210 Step Time 6567000 13134.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40414e+03 2.41812e+04 1.79926e+04 1.83709e+02 3.37802e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58583e+04 -1.94741e+03 -2.59526e+05 5.94539e+02 -1.44881e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54475e+04 -8.94336e+04 1.61010e+05 2.96787e+02 6.56980e+01 Constr. rmsd 3.05831e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6567999 vol min/aver 0.351! load imb.: force 9.7% pme mesh/force 1.197 Step Time 6568000 13136.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45543e+03 2.40695e+04 1.80305e+04 1.56702e+02 3.52784e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59658e+04 -2.74541e+03 -2.58424e+05 6.06298e+02 -1.44357e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55010e+04 -8.88560e+04 1.61070e+05 2.97073e+02 -1.42142e+01 Constr. rmsd 3.00077e-06 DD step 6568999 vol min/aver 0.330 load imb.: force 11.0% pme mesh/force 1.258 Step Time 6569000 13138.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59347e+03 2.43465e+04 1.79230e+04 1.86123e+02 3.35389e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61597e+04 -2.88401e+03 -2.58207e+05 6.52527e+02 -1.43876e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57743e+04 -8.81019e+04 1.61056e+05 2.98536e+02 -6.80506e+02 Constr. rmsd 3.10417e-06 DD step 6569999 vol min/aver 0.341 load imb.: force 12.2% pme mesh/force 1.202 Step Time 6570000 13140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61562e+03 2.40095e+04 1.77633e+04 1.98700e+02 3.39348e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62101e+04 -2.43173e+03 -2.59273e+05 5.67460e+02 -1.44947e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51245e+04 -8.98225e+04 1.61253e+05 2.95058e+02 -3.28437e+01 Constr. rmsd 2.93425e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6570999 vol min/aver 0.342! load imb.: force 11.1% pme mesh/force 1.191 Step Time 6571000 13142.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43299e+03 2.42480e+04 1.78723e+04 1.79400e+02 3.34498e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60789e+04 -1.59577e+03 -2.59799e+05 5.78406e+02 -1.44660e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49751e+04 -8.96844e+04 1.61336e+05 2.94259e+02 2.97343e+02 Constr. rmsd 2.93589e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6571999 vol min/aver 0.334! load imb.: force 10.5% pme mesh/force 1.162 Step Time 6572000 13144.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27979e+03 2.44105e+04 1.78812e+04 1.28586e+02 3.50488e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60047e+04 -2.03378e+03 -2.59326e+05 5.72586e+02 -1.44578e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50980e+04 -8.94798e+04 1.61380e+05 2.94916e+02 3.31803e+02 Constr. rmsd 2.98072e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6572999 vol min/aver 0.339! load imb.: force 7.8% pme mesh/force 1.218 Step Time 6573000 13146.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55400e+03 2.45720e+04 1.81706e+04 1.52353e+02 3.41402e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58117e+04 -2.69858e+03 -2.58510e+05 5.93552e+02 -1.43941e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48102e+04 -8.91303e+04 1.61426e+05 2.93376e+02 -4.61426e+02 Constr. rmsd 3.03078e-06 DD step 6573999 vol min/aver 0.340 load imb.: force 8.0% pme mesh/force 1.244 Step Time 6574000 13148.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.76938e+03 2.38321e+04 1.80224e+04 2.08636e+02 3.40185e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61457e+04 -2.24549e+03 -2.59427e+05 5.59056e+02 -1.44733e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48212e+04 -8.99121e+04 1.61457e+05 2.93435e+02 -3.14477e+02 Constr. rmsd 3.01125e-06 DD step 6574999 vol min/aver 0.343 load imb.: force 8.9% pme mesh/force 1.254 Step Time 6575000 13150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59314e+03 2.41271e+04 1.78967e+04 1.71717e+02 3.38085e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60726e+04 -2.16841e+03 -2.59621e+05 6.30468e+02 -1.44917e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57412e+04 -8.91757e+04 1.61377e+05 2.98359e+02 2.39636e+02 Constr. rmsd 3.05580e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6575999 vol min/aver 0.324! load imb.: force 9.7% pme mesh/force 1.217 Step Time 6576000 13152.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72051e+03 2.45316e+04 1.79198e+04 1.99603e+02 3.39197e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61324e+04 -1.63829e+03 -2.59926e+05 6.16873e+02 -1.44052e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59529e+04 -8.80986e+04 1.61641e+05 2.99492e+02 1.48186e+02 Constr. rmsd 2.90071e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6576999 vol min/aver 0.334! load imb.: force 8.7% pme mesh/force 1.216 Step Time 6577000 13154.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61222e+03 2.45462e+04 1.78231e+04 1.65827e+02 3.41312e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60705e+04 -2.57898e+03 -2.58506e+05 6.18239e+02 -1.43836e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58065e+04 -8.80294e+04 1.61578e+05 2.98708e+02 -2.43666e+02 Constr. rmsd 3.06096e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6577999 vol min/aver 0.329! load imb.: force 9.9% pme mesh/force 1.209 Step Time 6578000 13156.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43259e+03 2.42143e+04 1.80256e+04 1.65300e+02 3.54518e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57364e+04 -2.16588e+03 -2.58440e+05 5.70103e+02 -1.43917e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57008e+04 -8.82159e+04 1.61420e+05 2.98143e+02 1.15731e+02 Constr. rmsd 2.96752e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6578999 vol min/aver 0.337! load imb.: force 8.1% pme mesh/force 1.236 Step Time 6579000 13158.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49148e+03 2.43489e+04 1.80251e+04 2.29137e+02 3.47248e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57783e+04 -2.09221e+03 -2.57927e+05 6.15498e+02 -1.43059e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63624e+04 -8.66962e+04 1.61532e+05 3.01684e+02 4.21986e+02 Constr. rmsd 3.15260e-06 DD step 6579999 vol min/aver 0.348 load imb.: force 10.8% pme mesh/force 1.190 Step Time 6580000 13160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65358e+03 2.45141e+04 1.80323e+04 1.88998e+02 3.45748e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60322e+04 -2.19562e+03 -2.59027e+05 6.08159e+02 -1.43736e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51421e+04 -8.85940e+04 1.61577e+05 2.95152e+02 5.31122e+00 Constr. rmsd 2.96104e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6580999 vol min/aver 0.346! load imb.: force 9.3% pme mesh/force 1.243 Step Time 6581000 13162.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48243e+03 2.39152e+04 1.79887e+04 1.95936e+02 3.60503e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58966e+04 -1.74987e+03 -2.59247e+05 6.61437e+02 -1.44252e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49582e+04 -8.92934e+04 1.61552e+05 2.94168e+02 5.05158e+02 Constr. rmsd 3.04296e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6581999 vol min/aver 0.327! load imb.: force 10.8% pme mesh/force 1.207 Step Time 6582000 13164.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38972e+03 2.42247e+04 1.77289e+04 2.02231e+02 3.43091e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57449e+04 -2.10534e+03 -2.59341e+05 6.16026e+02 -1.45109e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50152e+04 -9.00936e+04 1.61635e+05 2.94473e+02 -2.68881e+02 Constr. rmsd 3.04292e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6582999 vol min/aver 0.329! load imb.: force 10.8% pme mesh/force 1.202 Step Time 6583000 13166.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46915e+03 2.42308e+04 1.79846e+04 2.02701e+02 3.43648e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57358e+04 -2.05624e+03 -2.59105e+05 6.34294e+02 -1.44468e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57535e+04 -8.87143e+04 1.61722e+05 2.98425e+02 -1.59072e+01 Constr. rmsd 3.10303e-06 DD step 6583999 vol min/aver 0.312 load imb.: force 10.4% pme mesh/force 1.198 Step Time 6584000 13168.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56090e+03 2.45351e+04 1.80556e+04 1.87246e+02 3.47146e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59844e+04 -2.59866e+03 -2.58229e+05 5.93595e+02 -1.43439e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52686e+04 -8.81705e+04 1.61771e+05 2.95829e+02 -2.72867e+02 Constr. rmsd 2.92283e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6584999 vol min/aver 0.315! load imb.: force 9.1% pme mesh/force 1.136 Step Time 6585000 13170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63282e+03 2.40306e+04 1.82605e+04 1.99943e+02 3.36519e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59196e+04 -2.20279e+03 -2.59254e+05 5.67301e+02 -1.44481e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51637e+04 -8.93174e+04 1.61953e+05 2.95268e+02 -2.52466e+02 Constr. rmsd 3.04449e-06 DD step 6585999 vol min/aver 0.310 load imb.: force 9.3% pme mesh/force 1.268 Step Time 6586000 13172.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57932e+03 2.44700e+04 1.82474e+04 1.54787e+02 3.37700e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58337e+04 -2.90756e+03 -2.58035e+05 6.62254e+02 -1.43618e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54079e+04 -8.82104e+04 1.62014e+05 2.96575e+02 -2.53914e+02 Constr. rmsd 2.89683e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6586999 vol min/aver 0.318! load imb.: force 11.8% pme mesh/force 1.240 Step Time 6587000 13174.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58657e+03 2.44560e+04 1.81840e+04 1.71563e+02 3.42450e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57424e+04 -1.52062e+03 -2.59392e+05 6.52921e+02 -1.43695e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57001e+04 -8.79946e+04 1.61874e+05 2.98139e+02 2.03156e+02 Constr. rmsd 3.01785e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6587999 vol min/aver 0.326! load imb.: force 10.8% pme mesh/force 1.178 Step Time 6588000 13176.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58459e+03 2.39334e+04 1.80044e+04 2.03776e+02 3.46889e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59979e+04 -1.72343e+03 -2.60395e+05 5.93069e+02 -1.45332e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52185e+04 -9.01140e+04 1.61993e+05 2.95561e+02 3.39943e+02 Constr. rmsd 3.01496e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6588999 vol min/aver 0.314! load imb.: force 9.4% pme mesh/force 1.203 Step Time 6589000 13178.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56642e+03 2.38696e+04 1.79778e+04 1.89049e+02 3.52368e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60626e+04 -2.45205e+03 -2.58930e+05 6.03850e+02 -1.44589e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49461e+04 -8.96433e+04 1.61891e+05 2.94103e+02 2.22497e+02 Constr. rmsd 2.89986e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6589999 vol min/aver 0.321! load imb.: force 9.4% pme mesh/force 1.230 Step Time 6590000 13180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38828e+03 2.39109e+04 1.80889e+04 1.90874e+02 3.47376e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58208e+04 -2.32687e+03 -2.59198e+05 6.05438e+02 -1.45046e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53405e+04 -8.97055e+04 1.61965e+05 2.96214e+02 1.53431e+02 Constr. rmsd 3.02448e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6590999 vol min/aver 0.304! load imb.: force 12.7% pme mesh/force 1.231 Step Time 6591000 13182.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38495e+03 2.45636e+04 1.82099e+04 2.38334e+02 3.53479e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57617e+04 -1.85996e+03 -2.58915e+05 6.46020e+02 -1.43436e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51955e+04 -8.82404e+04 1.61932e+05 2.95438e+02 2.60689e+02 Constr. rmsd 3.17007e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 6591999 vol min/aver 0.309! load imb.: force 11.3% pme mesh/force 1.188 Step Time 6592000 13184.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49478e+03 2.45241e+04 1.82017e+04 1.90434e+02 3.42904e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59473e+04 -2.28918e+03 -2.58478e+05 6.57263e+02 -1.43323e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61105e+04 -8.72122e+04 1.61945e+05 3.00336e+02 2.52832e+02 Constr. rmsd 2.93113e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6592999 vol min/aver 0.318! load imb.: force 11.1% pme mesh/force 1.208 Step Time 6593000 13186.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56231e+03 2.49049e+04 1.81241e+04 1.36468e+02 3.50189e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56762e+04 -1.65884e+03 -2.59146e+05 6.08641e+02 -1.43290e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60307e+04 -8.72596e+04 1.62150e+05 2.99909e+02 9.79562e+01 Constr. rmsd 3.01986e-06 DD step 6593999 vol min/aver 0.307 load imb.: force 9.3% pme mesh/force 1.201 Step Time 6594000 13188.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35689e+03 2.39693e+04 1.82110e+04 1.59440e+02 3.56082e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58529e+04 -2.15583e+03 -2.58618e+05 6.48941e+02 -1.44015e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56366e+04 -8.83780e+04 1.62142e+05 2.97799e+02 4.48955e+02 Constr. rmsd 3.15578e-06 DD step 6594999 vol min/aver 0.312 load imb.: force 10.7% pme mesh/force 1.196 Step Time 6595000 13190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36242e+03 2.47795e+04 1.81126e+04 1.88371e+02 3.43716e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55528e+04 -1.09834e+03 -2.59433e+05 6.50490e+02 -1.43449e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63454e+04 -8.71031e+04 1.62171e+05 3.01593e+02 5.73026e+02 Constr. rmsd 3.03192e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6595999 vol min/aver 0.322! load imb.: force 8.0% pme mesh/force 1.193 Step Time 6596000 13192.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38652e+03 2.45545e+04 1.81766e+04 1.87634e+02 3.55094e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59664e+04 -2.68240e+03 -2.57726e+05 6.36557e+02 -1.42949e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57800e+04 -8.71687e+04 1.62188e+05 2.98567e+02 -7.22524e+01 Constr. rmsd 2.91211e-06 DD step 6596999 vol min/aver 0.328 load imb.: force 9.1% pme mesh/force 1.192 Step Time 6597000 13194.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57926e+03 2.45161e+04 1.80701e+04 1.79501e+02 3.42182e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59237e+04 -2.36260e+03 -2.59221e+05 6.02138e+02 -1.44291e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56047e+04 -8.86866e+04 1.62213e+05 2.97628e+02 -4.96848e+02 Constr. rmsd 3.08050e-06 DD step 6597999 vol min/aver 0.336 load imb.: force 13.2% pme mesh/force 1.196 Step Time 6598000 13196.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58957e+03 2.42980e+04 1.80006e+04 1.84121e+02 3.32951e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58805e+04 -2.49100e+03 -2.58840e+05 6.04181e+02 -1.44445e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46234e+04 -8.98211e+04 1.62291e+05 2.92376e+02 -3.40614e+02 Constr. rmsd 2.93180e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6598999 vol min/aver 0.336! load imb.: force 6.4% pme mesh/force 1.212 Step Time 6599000 13198.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55963e+03 2.41606e+04 1.79218e+04 1.47271e+02 3.42219e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59301e+04 -2.40136e+03 -2.58497e+05 6.00263e+02 -1.44157e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48541e+04 -8.93025e+04 1.62345e+05 2.93610e+02 -2.97762e+02 Constr. rmsd 2.97180e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6599999 vol min/aver 0.336! load imb.: force 9.9% pme mesh/force 1.232 Step Time 6600000 13200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49757e+03 2.44605e+04 1.80325e+04 2.01983e+02 3.43849e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56668e+04 -2.27806e+03 -2.58346e+05 5.98864e+02 -1.43727e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53326e+04 -8.83945e+04 1.62264e+05 2.96172e+02 5.53155e+00 Constr. rmsd 2.93090e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6600999 vol min/aver 0.322! load imb.: force 12.2% pme mesh/force 1.231 Step Time 6601000 13202.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59325e+03 2.47974e+04 1.80501e+04 1.61160e+02 3.47537e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55908e+04 -2.30846e+03 -2.57969e+05 6.57166e+02 -1.42952e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48353e+04 -8.81170e+04 1.62390e+05 2.93510e+02 -1.74739e+02 Constr. rmsd 2.94359e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6601999 vol min/aver 0.312! load imb.: force 10.5% pme mesh/force 1.201 Step Time 6602000 13204.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52702e+03 2.43066e+04 1.82195e+04 1.77139e+02 3.46025e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55699e+04 -2.28127e+03 -2.58267e+05 5.73025e+02 -1.43714e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52571e+04 -8.84572e+04 1.62107e+05 2.95768e+02 -3.79985e+02 Constr. rmsd 3.04434e-06 DD step 6602999 vol min/aver 0.288 load imb.: force 11.3% pme mesh/force 1.188 Step Time 6603000 13206.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40652e+03 2.41942e+04 1.80513e+04 2.30870e+02 3.39732e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55649e+04 -2.14854e+03 -2.57826e+05 6.70329e+02 -1.43459e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59714e+04 -8.74873e+04 1.62152e+05 2.99591e+02 -1.05169e+02 Constr. rmsd 2.97214e-06 DD step 6603999 vol min/aver 0.327 load imb.: force 9.7% pme mesh/force 1.181 Step Time 6604000 13208.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41954e+03 2.41298e+04 1.82617e+04 1.68239e+02 3.38247e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55072e+04 -2.40819e+03 -2.57817e+05 6.00345e+02 -1.43756e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57631e+04 -8.79925e+04 1.62238e+05 2.98476e+02 -2.92859e+02 Constr. rmsd 3.01303e-06 DD step 6604999 vol min/aver 0.338 load imb.: force 8.8% pme mesh/force 1.232 Step Time 6605000 13210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47897e+03 2.39969e+04 1.82719e+04 1.95948e+02 3.61465e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56716e+04 -1.54573e+03 -2.59026e+05 6.02779e+02 -1.43739e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54945e+04 -8.82442e+04 1.62376e+05 2.97038e+02 2.81099e+02 Constr. rmsd 2.96077e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6605999 vol min/aver 0.334! load imb.: force 13.9% pme mesh/force 1.142 Step Time 6606000 13212.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37643e+03 2.41784e+04 1.81339e+04 1.77735e+02 3.38311e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54564e+04 -2.50888e+03 -2.58300e+05 6.12115e+02 -1.44491e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55490e+04 -8.89417e+04 1.62344e+05 2.97330e+02 -2.69528e+02 Constr. rmsd 2.99788e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6606999 vol min/aver 0.320! load imb.: force 12.4% pme mesh/force 1.159 Step Time 6607000 13214.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55993e+03 2.38678e+04 1.81683e+04 1.75186e+02 3.47235e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56360e+04 -1.95459e+03 -2.58565e+05 6.46250e+02 -1.43993e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51723e+04 -8.88210e+04 1.62316e+05 2.95314e+02 1.76073e+01 Constr. rmsd 2.86624e-06 DD step 6607999 vol min/aver 0.323 load imb.: force 11.3% pme mesh/force 1.220 Step Time 6608000 13216.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54366e+03 2.43659e+04 1.80888e+04 1.89690e+02 3.55261e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57599e+04 -2.36706e+03 -2.58666e+05 6.16478e+02 -1.43916e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48779e+04 -8.90382e+04 1.62656e+05 2.93738e+02 2.00205e+00 Constr. rmsd 2.90666e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6608999 vol min/aver 0.323! load imb.: force 8.0% pme mesh/force 1.186 Step Time 6609000 13218.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32363e+03 2.42837e+04 1.81702e+04 1.85453e+02 3.38499e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55076e+04 -2.07323e+03 -2.58937e+05 6.64545e+02 -1.44490e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52601e+04 -8.92303e+04 1.62588e+05 2.95784e+02 -1.40983e+02 Constr. rmsd 3.03913e-06 DD step 6609999 vol min/aver 0.334 load imb.: force 10.0% pme mesh/force 1.198 Step Time 6610000 13220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51149e+03 2.42638e+04 1.82325e+04 2.02038e+02 3.46973e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57273e+04 -2.13989e+03 -2.58834e+05 6.37445e+02 -1.43929e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57145e+04 -8.82149e+04 1.62588e+05 2.98216e+02 1.04442e+02 Constr. rmsd 2.77336e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6610999 vol min/aver 0.337! load imb.: force 10.4% pme mesh/force 1.232 Step Time 6611000 13222.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35541e+03 2.45429e+04 1.82039e+04 1.91450e+02 3.49135e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55863e+04 -2.54446e+03 -2.58002e+05 6.57879e+02 -1.43517e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60779e+04 -8.74395e+04 1.62656e+05 3.00161e+02 -8.41466e+01 Constr. rmsd 3.04558e-06 DD step 6611999 vol min/aver 0.304 load imb.: force 10.0% pme mesh/force 1.221 Step Time 6612000 13224.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63302e+03 2.44868e+04 1.79451e+04 1.66555e+02 3.32842e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55689e+04 -2.07188e+03 -2.58010e+05 6.24012e+02 -1.43329e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58306e+04 -8.74980e+04 1.62764e+05 2.98837e+02 2.02474e+02 Constr. rmsd 3.14259e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6612999 vol min/aver 0.324! load imb.: force 11.5% pme mesh/force 1.166 Step Time 6613000 13226.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47415e+03 2.45985e+04 1.80439e+04 2.29416e+02 3.43941e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53992e+04 -2.75483e+03 -2.58484e+05 6.20649e+02 -1.44434e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55334e+04 -8.89001e+04 1.62736e+05 2.97247e+02 -7.01274e+02 Constr. rmsd 3.00870e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6613999 vol min/aver 0.317! load imb.: force 8.6% pme mesh/force 1.178 Step Time 6614000 13228.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43652e+03 2.43604e+04 1.80428e+04 2.21515e+02 3.45022e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56546e+04 -1.70166e+03 -2.59562e+05 6.01217e+02 -1.44496e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46482e+04 -8.98478e+04 1.63096e+05 2.92509e+02 3.66908e+02 Constr. rmsd 2.96741e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6614999 vol min/aver 0.319! load imb.: force 10.4% pme mesh/force 1.202 Step Time 6615000 13230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40794e+03 2.43359e+04 1.80215e+04 2.20903e+02 3.41756e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56667e+04 -2.22024e+03 -2.58708e+05 6.02309e+02 -1.44255e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46304e+04 -8.96246e+04 1.63060e+05 2.92414e+02 -1.19625e+02 Constr. rmsd 2.94983e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6615999 vol min/aver 0.342! load imb.: force 8.4% pme mesh/force 1.190 Step Time 6616000 13232.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40080e+03 2.43282e+04 1.79430e+04 2.05354e+02 3.51955e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59374e+04 -2.45950e+03 -2.58979e+05 6.23912e+02 -1.44480e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50838e+04 -8.93966e+04 1.63169e+05 2.94840e+02 1.68005e+02 Constr. rmsd 2.96333e-06 DD step 6616999 vol min/aver 0.336 load imb.: force 10.5% pme mesh/force 1.212 Step Time 6617000 13234.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46699e+03 2.44228e+04 1.82048e+04 1.47185e+02 3.43859e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55397e+04 -2.38747e+03 -2.58556e+05 5.96624e+02 -1.44127e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54288e+04 -8.86978e+04 1.63155e+05 2.96687e+02 2.54321e+02 Constr. rmsd 3.08507e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6617999 vol min/aver 0.327! load imb.: force 7.0% pme mesh/force 1.167 Step Time 6618000 13236.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54063e+03 2.45410e+04 1.80087e+04 1.80836e+02 3.46159e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59244e+04 -1.54368e+03 -2.59873e+05 6.33520e+02 -1.44126e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62681e+04 -8.78581e+04 1.63129e+05 3.01179e+02 5.02833e+02 Constr. rmsd 3.07312e-06 DD step 6618999 vol min/aver 0.317 load imb.: force 13.0% pme mesh/force 1.198 Step Time 6619000 13238.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53852e+03 2.41884e+04 1.80927e+04 1.94019e+02 3.50136e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60409e+04 -1.95512e+03 -2.59102e+05 6.43989e+02 -1.43857e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55435e+04 -8.83133e+04 1.63212e+05 2.97301e+02 3.03287e+02 Constr. rmsd 3.00216e-06 DD step 6619999 vol min/aver 0.324 load imb.: force 8.4% pme mesh/force 1.190 Step Time 6620000 13240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45708e+03 2.45541e+04 1.80265e+04 1.61454e+02 3.52716e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59144e+04 -2.51453e+03 -2.58319e+05 5.98263e+02 -1.43594e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55216e+04 -8.80728e+04 1.63241e+05 2.97183e+02 1.03785e+02 Constr. rmsd 3.04065e-06 DD step 6620999 vol min/aver 0.337 load imb.: force 10.4% pme mesh/force 1.181 Step Time 6621000 13242.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64795e+03 2.39676e+04 1.80218e+04 1.61311e+02 3.45829e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58660e+04 -2.63036e+03 -2.58305e+05 6.12046e+02 -1.44201e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50425e+04 -8.91580e+04 1.63220e+05 2.94619e+02 -2.79550e+02 Constr. rmsd 3.16267e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6621999 vol min/aver 0.340! load imb.: force 9.0% pme mesh/force 1.151 Step Time 6622000 13244.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40226e+03 2.43575e+04 1.80749e+04 1.89058e+02 3.37208e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58534e+04 -2.17034e+03 -2.59068e+05 5.89271e+02 -1.44400e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52861e+04 -8.91139e+04 1.63277e+05 2.95923e+02 -1.52969e+02 Constr. rmsd 3.02604e-06 DD step 6622999 vol min/aver 0.323 load imb.: force 10.7% pme mesh/force 1.170 Step Time 6623000 13246.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51409e+03 2.44001e+04 1.80382e+04 2.15014e+02 3.47127e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59483e+04 -2.06747e+03 -2.59103e+05 5.91012e+02 -1.43992e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45773e+04 -8.94148e+04 1.63513e+05 2.92129e+02 2.00978e+02 Constr. rmsd 2.91833e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6623999 vol min/aver 0.333! load imb.: force 12.0% pme mesh/force 1.216 Step Time 6624000 13248.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44882e+03 2.43522e+04 1.79647e+04 1.93553e+02 3.38816e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58521e+04 -2.92453e+03 -2.58367e+05 6.02089e+02 -1.44490e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54910e+04 -8.89986e+04 1.63553e+05 2.97020e+02 -3.08631e+00 Constr. rmsd 3.04577e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6624999 vol min/aver 0.316! load imb.: force 9.3% pme mesh/force 1.141 Step Time 6625000 13250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51602e+03 2.46620e+04 1.77890e+04 2.02628e+02 3.41228e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61172e+04 -2.53798e+03 -2.58458e+05 6.36539e+02 -1.43660e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58877e+04 -8.77723e+04 1.63503e+05 2.99143e+02 2.02256e+02 Constr. rmsd 3.08746e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 6625999 vol min/aver 0.316! load imb.: force 9.4% pme mesh/force 1.210 Step Time 6626000 13252.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53661e+03 2.42237e+04 1.80511e+04 1.82798e+02 3.54652e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62189e+04 -2.67204e+03 -2.58629e+05 6.65207e+02 -1.43876e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50138e+04 -8.88625e+04 1.63439e+05 2.94465e+02 -1.36488e+02 Constr. rmsd 3.00414e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6626999 vol min/aver 0.346! load imb.: force 9.8% pme mesh/force 1.162 Step Time 6627000 13254.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63175e+03 2.43427e+04 1.79232e+04 1.76887e+02 3.49137e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60747e+04 -2.55046e+03 -2.58288e+05 6.18298e+02 -1.43579e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58703e+04 -8.77089e+04 1.63470e+05 2.99050e+02 -3.41211e+01 Constr. rmsd 3.08445e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6627999 vol min/aver 0.336! load imb.: force 10.0% pme mesh/force 1.199 Step Time 6628000 13256.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24403e+03 2.42743e+04 1.79633e+04 2.11786e+02 3.50046e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61983e+04 -2.28075e+03 -2.58634e+05 6.48477e+02 -1.43874e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50986e+04 -8.87757e+04 1.63395e+05 2.94919e+02 2.95241e+02 Constr. rmsd 3.05920e-06 DD step 6628999 vol min/aver 0.332 load imb.: force 9.1% pme mesh/force 1.212 Step Time 6629000 13258.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49248e+03 2.40999e+04 1.80753e+04 1.74164e+02 3.39915e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60199e+04 -2.55280e+03 -2.58521e+05 6.17443e+02 -1.44195e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44354e+04 -8.97596e+04 1.63563e+05 2.91370e+02 -6.72077e+01 Constr. rmsd 2.81697e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6629999 vol min/aver 0.309! load imb.: force 9.9% pme mesh/force 1.197 Step Time 6630000 13260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66215e+03 2.44082e+04 1.79460e+04 1.57831e+02 3.42656e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63279e+04 -1.87028e+03 -2.59424e+05 6.34277e+02 -1.43731e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55266e+04 -8.82047e+04 1.63517e+05 2.97210e+02 -1.61128e+02 Constr. rmsd 2.87104e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6630999 vol min/aver 0.309! load imb.: force 12.0% pme mesh/force 1.174 Step Time 6631000 13262.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45804e+03 2.46192e+04 1.78725e+04 1.98797e+02 3.44932e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62409e+04 -2.17608e+03 -2.58949e+05 6.29899e+02 -1.43657e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54696e+04 -8.81872e+04 1.63718e+05 2.96905e+02 3.24662e+02 Constr. rmsd 2.93068e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6631999 vol min/aver 0.318! load imb.: force 11.7% pme mesh/force 1.250 Step Time 6632000 13264.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54303e+03 2.41109e+04 1.78521e+04 1.75554e+02 3.44501e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61157e+04 -1.58189e+03 -2.59918e+05 6.26678e+02 -1.44631e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50945e+04 -8.95367e+04 1.63784e+05 2.94897e+02 4.33840e+02 Constr. rmsd 2.97338e-06 DD step 6632999 vol min/aver 0.309 load imb.: force 13.1% pme mesh/force 1.166 Step Time 6633000 13266.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53913e+03 2.39757e+04 1.80295e+04 1.63147e+02 3.40897e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59696e+04 -2.36769e+03 -2.59488e+05 6.21814e+02 -1.45148e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56149e+04 -8.95333e+04 1.63825e+05 2.97683e+02 -4.08132e+02 Constr. rmsd 3.04713e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6633999 vol min/aver 0.317! load imb.: force 9.8% pme mesh/force 1.185 Step Time 6634000 13268.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42518e+03 2.40318e+04 1.80240e+04 1.83085e+02 3.43078e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60325e+04 -2.17437e+03 -2.59852e+05 6.28269e+02 -1.45271e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43813e+04 -9.08897e+04 1.63783e+05 2.91080e+02 1.40662e+02 Constr. rmsd 2.90852e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6634999 vol min/aver 0.330! load imb.: force 10.5% pme mesh/force 1.191 Step Time 6635000 13270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57961e+03 2.39308e+04 1.78661e+04 1.91547e+02 3.39751e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60250e+04 -2.24639e+03 -2.60041e+05 6.43125e+02 -1.45654e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50143e+04 -9.06393e+04 1.63777e+05 2.94468e+02 -2.74992e+02 Constr. rmsd 2.87993e-06 DD step 6635999 vol min/aver 0.323 load imb.: force 10.5% pme mesh/force 1.172 Step Time 6636000 13272.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43792e+03 2.42983e+04 1.78259e+04 1.68091e+02 3.38937e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57355e+04 -1.96132e+03 -2.59396e+05 6.66410e+02 -1.44836e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55565e+04 -8.92794e+04 1.63989e+05 2.97370e+02 1.99723e+02 Constr. rmsd 2.97187e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6636999 vol min/aver 0.306! load imb.: force 10.9% pme mesh/force 1.188 Step Time 6637000 13274.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47279e+03 2.42871e+04 1.78910e+04 1.88596e+02 3.55247e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61948e+04 -2.80012e+03 -2.58173e+05 6.13391e+02 -1.43773e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56630e+04 -8.81098e+04 1.63978e+05 2.97940e+02 2.45565e+02 Constr. rmsd 3.06636e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6637999 vol min/aver 0.325! load imb.: force 9.4% pme mesh/force 1.213 Step Time 6638000 13276.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45948e+03 2.42609e+04 1.77836e+04 2.16253e+02 3.55457e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59976e+04 -2.23310e+03 -2.58881e+05 6.01242e+02 -1.44241e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52050e+04 -8.90358e+04 1.63934e+05 2.95489e+02 3.92016e+02 Constr. rmsd 2.99122e-06 DD step 6638999 vol min/aver 0.318 load imb.: force 11.4% pme mesh/force 1.117 Step Time 6639000 13278.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51535e+03 2.41830e+04 1.80196e+04 1.91731e+02 3.44420e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58551e+04 -2.43191e+03 -2.59108e+05 6.28256e+02 -1.44703e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60067e+04 -8.86965e+04 1.63927e+05 2.99780e+02 -7.45914e+00 Constr. rmsd 3.02170e-06 DD step 6639999 vol min/aver 0.333 load imb.: force 10.5% pme mesh/force 1.103 Step Time 6640000 13280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44119e+03 2.45220e+04 1.79623e+04 1.97363e+02 3.42008e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58006e+04 -2.39493e+03 -2.58903e+05 6.30799e+02 -1.44324e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47742e+04 -8.95493e+04 1.64137e+05 2.93183e+02 1.13976e+02 Constr. rmsd 2.92845e-06 DD step 6640999 vol min/aver 0.346 load imb.: force 8.6% pme mesh/force 1.107 Step Time 6641000 13282.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46418e+03 2.39732e+04 1.78205e+04 1.72626e+02 3.53808e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59825e+04 -2.73724e+03 -2.58544e+05 6.08096e+02 -1.44722e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50010e+04 -8.97212e+04 1.64237e+05 2.94397e+02 -3.75332e+01 Constr. rmsd 3.05483e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6641999 vol min/aver 0.328! load imb.: force 13.0% pme mesh/force 1.170 Step Time 6642000 13284.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38677e+03 2.42579e+04 1.78927e+04 1.61722e+02 3.48245e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61545e+04 -1.89583e+03 -2.59820e+05 6.04856e+02 -1.44775e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51659e+04 -8.96087e+04 1.64281e+05 2.95280e+02 -1.39556e+02 Constr. rmsd 2.91072e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6642999 vol min/aver 0.333! load imb.: force 10.7% pme mesh/force 1.176 Step Time 6643000 13286.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66956e+03 2.42921e+04 1.78086e+04 2.19949e+02 3.42053e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60432e+04 -3.03442e+03 -2.58549e+05 5.81637e+02 -1.44548e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52948e+04 -8.92535e+04 1.64285e+05 2.95969e+02 -1.03342e+01 Constr. rmsd 3.01657e-06 DD step 6643999 vol min/aver 0.337 load imb.: force 11.0% pme mesh/force 1.088 Step Time 6644000 13288.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54316e+03 2.45051e+04 1.77217e+04 1.78405e+02 3.46177e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57847e+04 -2.85882e+03 -2.58734e+05 6.26391e+02 -1.44771e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51187e+04 -8.96528e+04 1.64266e+05 2.95027e+02 -3.75324e+02 Constr. rmsd 2.92174e-06 DD step 6644999 vol min/aver 0.333 load imb.: force 10.3% pme mesh/force 1.139 Step Time 6645000 13290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48597e+03 2.44590e+04 1.80348e+04 1.81331e+02 3.55793e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60703e+04 -2.67897e+03 -2.58993e+05 6.38142e+02 -1.44244e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54004e+04 -8.88440e+04 1.64451e+05 2.96535e+02 5.04927e+01 Constr. rmsd 2.98650e-06 DD step 6645999 vol min/aver 0.315 load imb.: force 9.6% pme mesh/force 1.144 Step Time 6646000 13292.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42708e+03 2.41537e+04 1.79553e+04 2.11557e+02 3.38143e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58732e+04 -2.18621e+03 -2.59577e+05 6.29214e+02 -1.45132e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50343e+04 -9.00977e+04 1.64467e+05 2.94575e+02 -3.04826e+02 Constr. rmsd 3.08444e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6646999 vol min/aver 0.282! load imb.: force 13.8% pme mesh/force 1.128 Step Time 6647000 13294.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53748e+03 2.41270e+04 1.78958e+04 1.57486e+02 3.43190e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60066e+04 -2.29162e+03 -2.59129e+05 5.91650e+02 -1.44673e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56527e+04 -8.90200e+04 1.64624e+05 2.97885e+02 -2.13740e+02 Constr. rmsd 3.05597e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6647999 vol min/aver 0.284! load imb.: force 8.9% pme mesh/force 1.204 Step Time 6648000 13296.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.74749e+03 2.47118e+04 1.79855e+04 2.06987e+02 3.47678e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59810e+04 -2.35661e+03 -2.58555e+05 5.90053e+02 -1.43212e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56155e+04 -8.75967e+04 1.64540e+05 2.97686e+02 4.01545e+02 Constr. rmsd 3.10030e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6648999 vol min/aver 0.278! load imb.: force 11.2% pme mesh/force 1.126 Step Time 6649000 13298.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.74906e+03 2.44347e+04 1.78681e+04 1.63395e+02 3.40766e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59531e+04 -2.67684e+03 -2.58348e+05 5.30423e+02 -1.43919e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56521e+04 -8.82665e+04 1.64413e+05 2.97882e+02 -1.00587e+02 Constr. rmsd 3.01304e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6649999 vol min/aver 0.304! load imb.: force 11.4% pme mesh/force 1.255 Step Time 6650000 13300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54982e+03 2.41277e+04 1.79280e+04 1.88597e+02 3.38331e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59762e+04 -2.68919e+03 -2.58557e+05 5.87046e+02 -1.44506e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58338e+04 -8.86718e+04 1.64498e+05 2.98855e+02 -3.53135e+02 Constr. rmsd 2.94994e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6650999 vol min/aver 0.323! load imb.: force 21.7% pme mesh/force 1.150 Step Time 6651000 13302.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53665e+03 2.40518e+04 1.78800e+04 1.92001e+02 3.55497e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60702e+04 -2.03778e+03 -2.59703e+05 6.34123e+02 -1.44821e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59562e+04 -8.88649e+04 1.64476e+05 2.99510e+02 1.11677e+02 Constr. rmsd 3.06739e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6651999 vol min/aver 0.316! load imb.: force 13.1% pme mesh/force 1.176 Step Time 6652000 13304.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43849e+03 2.39450e+04 1.80326e+04 1.70818e+02 3.44351e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57952e+04 -1.57869e+03 -2.60288e+05 6.25795e+02 -1.45416e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51461e+04 -9.02696e+04 1.64593e+05 2.95174e+02 1.43913e+02 Constr. rmsd 2.84282e-06 DD step 6652999 vol min/aver 0.311 load imb.: force 11.7% pme mesh/force 1.288 Step Time 6653000 13306.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.18441e+03 2.41777e+04 1.80839e+04 2.02718e+02 3.48803e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58672e+04 -2.27973e+03 -2.59252e+05 6.06290e+02 -1.44922e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48303e+04 -9.00914e+04 1.64384e+05 2.93484e+02 1.24637e+02 Constr. rmsd 2.96452e-06 DD step 6653999 vol min/aver 0.315 load imb.: force 11.9% pme mesh/force 1.145 Step Time 6654000 13308.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65920e+03 2.42517e+04 1.79637e+04 1.92877e+02 3.39790e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59870e+04 -2.32287e+03 -2.59229e+05 6.37754e+02 -1.44462e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48487e+04 -8.96135e+04 1.64481e+05 2.93582e+02 -7.10427e+02 Constr. rmsd 2.90517e-06 DD step 6654999 vol min/aver 0.313 load imb.: force 11.8% pme mesh/force 1.241 Step Time 6655000 13310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37632e+03 2.37185e+04 1.79967e+04 1.79554e+02 3.48129e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61097e+04 -2.10731e+03 -2.59201e+05 6.54734e+02 -1.44791e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58039e+04 -8.89874e+04 1.64457e+05 2.98695e+02 3.88045e+02 Constr. rmsd 3.04960e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6655999 vol min/aver 0.304! load imb.: force 10.6% pme mesh/force 1.196 Step Time 6656000 13312.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56110e+03 2.45654e+04 1.79771e+04 1.82384e+02 3.51764e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58497e+04 -3.02553e+03 -2.57909e+05 6.43662e+02 -1.43638e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60610e+04 -8.75769e+04 1.64594e+05 3.00071e+02 -7.84541e+01 Constr. rmsd 3.15328e-06 DD step 6656999 vol min/aver 0.323 load imb.: force 11.6% pme mesh/force 1.127 Step Time 6657000 13314.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67311e+03 2.40012e+04 1.79748e+04 1.75203e+02 3.43259e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59335e+04 -2.29283e+03 -2.58349e+05 6.13498e+02 -1.43838e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54052e+04 -8.84328e+04 1.64557e+05 2.96560e+02 -1.33689e+02 Constr. rmsd 3.08033e-06 DD step 6657999 vol min/aver 0.325 load imb.: force 8.9% pme mesh/force 1.250 Step Time 6658000 13316.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49710e+03 2.44125e+04 1.79697e+04 1.88389e+02 3.44790e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58736e+04 -2.56689e+03 -2.58739e+05 6.06401e+02 -1.44310e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57942e+04 -8.85158e+04 1.64678e+05 2.98643e+02 -3.66534e+02 Constr. rmsd 3.03348e-06 DD step 6658999 vol min/aver 0.309 load imb.: force 11.5% pme mesh/force 1.181 Step Time 6659000 13318.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56464e+03 2.42760e+04 1.79124e+04 1.98023e+02 3.52678e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59301e+04 -3.14618e+03 -2.58205e+05 5.85421e+02 -1.44358e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55951e+04 -8.87630e+04 1.64715e+05 2.97577e+02 2.10491e+02 Constr. rmsd 2.88093e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6659999 vol min/aver 0.315! load imb.: force 9.7% pme mesh/force 1.264 Step Time 6660000 13320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47556e+03 2.40689e+04 1.78766e+04 1.77111e+02 3.53581e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61820e+04 -2.60215e+03 -2.58857e+05 6.23685e+02 -1.44520e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58033e+04 -8.87165e+04 1.64691e+05 2.98691e+02 1.29400e+02 Constr. rmsd 3.02078e-06 DD step 6660999 vol min/aver 0.325 load imb.: force 12.6% pme mesh/force 1.183 Step Time 6661000 13322.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39489e+03 2.42354e+04 1.78185e+04 2.05077e+02 3.44246e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61425e+04 -2.14527e+03 -2.59707e+05 5.92424e+02 -1.45021e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49515e+04 -9.00691e+04 1.64729e+05 2.94132e+02 -1.60912e+02 Constr. rmsd 2.98103e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6661999 vol min/aver 0.309! load imb.: force 13.1% pme mesh/force 1.220 Step Time 6662000 13324.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29882e+03 2.42671e+04 1.79253e+04 2.45199e+02 3.49465e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63381e+04 -2.24451e+03 -2.59915e+05 6.35750e+02 -1.44954e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46252e+04 -9.03291e+04 1.64876e+05 2.92386e+02 -6.17113e+01 Constr. rmsd 2.82413e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6662999 vol min/aver 0.317! load imb.: force 9.2% pme mesh/force 1.238 Step Time 6663000 13326.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51969e+03 2.43330e+04 1.79725e+04 1.99485e+02 3.42330e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59812e+04 -1.65733e+03 -2.60128e+05 6.20512e+02 -1.44736e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47174e+04 -9.00181e+04 1.64935e+05 2.92879e+02 9.47446e+01 Constr. rmsd 2.93559e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6663999 vol min/aver 0.315! load imb.: force 12.2% pme mesh/force 1.198 Step Time 6664000 13328.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52250e+03 2.42479e+04 1.81284e+04 1.57686e+02 3.45541e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58688e+04 -2.18090e+03 -2.59500e+05 6.19434e+02 -1.44680e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46098e+04 -9.00707e+04 1.64844e+05 2.92303e+02 -1.48668e+02 Constr. rmsd 2.86479e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6664999 vol min/aver 0.312! load imb.: force 11.7% pme mesh/force 1.164 Step Time 6665000 13330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52224e+03 2.43990e+04 1.80070e+04 2.08149e+02 3.44301e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59700e+04 -2.60180e+03 -2.58593e+05 6.43786e+02 -1.44001e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49652e+04 -8.90361e+04 1.64802e+05 2.94206e+02 -5.34526e+02 Constr. rmsd 2.98651e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6665999 vol min/aver 0.322! load imb.: force 8.8% pme mesh/force 1.173 Step Time 6666000 13332.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41946e+03 2.43289e+04 1.81443e+04 1.92116e+02 3.42668e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58134e+04 -2.12271e+03 -2.58996e+05 6.33909e+02 -1.44160e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50703e+04 -8.90897e+04 1.64864e+05 2.94768e+02 -1.33843e+02 Constr. rmsd 3.11366e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6666999 vol min/aver 0.332! load imb.: force 9.4% pme mesh/force 1.196 Step Time 6667000 13334.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38284e+03 2.43175e+04 1.80055e+04 1.96734e+02 3.52134e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60550e+04 -2.16742e+03 -2.59414e+05 6.12328e+02 -1.44490e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52201e+04 -8.92696e+04 1.64969e+05 2.95570e+02 1.63109e+02 Constr. rmsd 3.01759e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6667999 vol min/aver 0.313! load imb.: force 9.4% pme mesh/force 1.197 Step Time 6668000 13336.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49630e+03 2.41988e+04 1.78711e+04 2.27851e+02 3.47449e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59155e+04 -2.72596e+03 -2.58520e+05 6.25079e+02 -1.44437e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49001e+04 -8.95368e+04 1.65118e+05 2.93857e+02 -2.76751e+02 Constr. rmsd 2.93680e-06 DD step 6668999 vol min/aver 0.306 load imb.: force 10.2% pme mesh/force 1.172 Step Time 6669000 13338.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44963e+03 2.45364e+04 1.80300e+04 2.01772e+02 3.48813e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59957e+04 -2.49176e+03 -2.58954e+05 6.03481e+02 -1.44141e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52831e+04 -8.88575e+04 1.65252e+05 2.95907e+02 3.21920e+02 Constr. rmsd 2.97078e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6669999 vol min/aver 0.322! load imb.: force 9.8% pme mesh/force 1.206 Step Time 6670000 13340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36286e+03 2.43095e+04 1.79897e+04 1.94026e+02 3.47994e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61189e+04 -2.36016e+03 -2.59121e+05 5.79468e+02 -1.44447e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51743e+04 -8.92729e+04 1.65153e+05 2.95324e+02 1.23001e+02 Constr. rmsd 3.00459e-06 DD step 6670999 vol min/aver 0.320 load imb.: force 9.8% pme mesh/force 1.151 Step Time 6671000 13342.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60905e+03 2.43023e+04 1.78320e+04 1.86927e+02 3.53207e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59513e+04 -2.11315e+03 -2.59827e+05 6.03010e+02 -1.44924e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51901e+04 -8.97338e+04 1.65163e+05 2.95409e+02 8.69216e+01 Constr. rmsd 2.95509e-06 DD step 6671999 vol min/aver 0.312 load imb.: force 16.4% pme mesh/force 1.144 Step Time 6672000 13344.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49949e+03 2.46635e+04 1.78835e+04 2.00926e+02 3.47754e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58947e+04 -2.95667e+03 -2.58179e+05 6.33360e+02 -1.43883e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53333e+04 -8.85494e+04 1.65244e+05 2.96176e+02 -6.48206e+02 Constr. rmsd 2.99023e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 6672999 vol min/aver 0.313! load imb.: force 12.4% pme mesh/force 1.176 Step Time 6673000 13346.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38760e+03 2.43253e+04 1.79193e+04 1.62897e+02 3.48215e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61211e+04 -2.89038e+03 -2.58351e+05 6.44019e+02 -1.44199e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50901e+04 -8.91087e+04 1.65303e+05 2.94874e+02 1.30848e+02 Constr. rmsd 2.95018e-06 DD step 6673999 vol min/aver 0.320 load imb.: force 9.7% pme mesh/force 1.172 Step Time 6674000 13348.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61023e+03 2.46875e+04 1.80395e+04 1.62465e+02 3.46640e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60366e+04 -2.67308e+03 -2.58440e+05 6.74807e+02 -1.43435e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62296e+04 -8.72058e+04 1.65445e+05 3.00973e+02 -4.73569e+01 Constr. rmsd 3.09033e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6674999 vol min/aver 0.342! load imb.: force 10.8% pme mesh/force 1.130 Step Time 6675000 13350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51318e+03 2.43356e+04 1.78502e+04 2.02422e+02 3.47933e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60415e+04 -2.82542e+03 -2.58574e+05 6.71522e+02 -1.44306e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54085e+04 -8.88973e+04 1.65494e+05 2.96578e+02 -1.50937e+02 Constr. rmsd 2.91789e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6675999 vol min/aver 0.340! load imb.: force 11.7% pme mesh/force 1.129 Step Time 6676000 13352.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52279e+03 2.41178e+04 1.79468e+04 1.98248e+02 3.51483e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61726e+04 -2.38402e+03 -2.58985e+05 6.29790e+02 -1.44267e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48560e+04 -8.94106e+04 1.65493e+05 2.93621e+02 3.94905e+02 Constr. rmsd 2.98794e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6676999 vol min/aver 0.318! load imb.: force 9.8% pme mesh/force 1.127 Step Time 6677000 13354.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58925e+03 2.44783e+04 1.78861e+04 1.66606e+02 3.57573e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60600e+04 -2.11734e+03 -2.59464e+05 6.24592e+02 -1.44200e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52790e+04 -8.89215e+04 1.65599e+05 2.95885e+02 7.92388e+01 Constr. rmsd 2.92426e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6677999 vol min/aver 0.310! load imb.: force 10.7% pme mesh/force 1.148 Step Time 6678000 13356.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44199e+03 2.39021e+04 1.80703e+04 1.67305e+02 3.45896e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59910e+04 -2.74211e+03 -2.58667e+05 6.58964e+02 -1.44719e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46184e+04 -9.01003e+04 1.65468e+05 2.92349e+02 -2.61041e+01 Constr. rmsd 2.95220e-06 DD step 6678999 vol min/aver 0.307 load imb.: force 9.2% pme mesh/force 1.105 Step Time 6679000 13358.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45220e+03 2.44999e+04 1.78659e+04 2.15658e+02 3.38254e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60497e+04 -2.29180e+03 -2.59301e+05 5.74817e+02 -1.44552e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54398e+04 -8.91121e+04 1.65536e+05 2.96746e+02 -1.05300e+02 Constr. rmsd 2.94518e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6679999 vol min/aver 0.302! load imb.: force 9.5% pme mesh/force 1.148 Step Time 6680000 13360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59522e+03 2.44875e+04 1.80536e+04 2.00844e+02 3.47902e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59502e+04 -2.70777e+03 -2.58186e+05 6.15621e+02 -1.43512e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46585e+04 -8.88535e+04 1.65631e+05 2.92564e+02 1.34466e+02 Constr. rmsd 2.96242e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6680999 vol min/aver 0.308! load imb.: force 8.9% pme mesh/force 1.150 Step Time 6681000 13362.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61133e+03 2.38580e+04 1.79760e+04 2.01882e+02 3.48376e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59115e+04 -2.26827e+03 -2.59358e+05 5.98545e+02 -1.44985e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51666e+04 -8.98187e+04 1.65635e+05 2.95283e+02 -2.73308e+02 Constr. rmsd 2.96144e-06 DD step 6681999 vol min/aver 0.318 load imb.: force 10.4% pme mesh/force 1.173 Step Time 6682000 13364.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48900e+03 2.44805e+04 1.79513e+04 1.92593e+02 3.39964e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60261e+04 -2.46692e+03 -2.58775e+05 6.25377e+02 -1.44078e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56461e+04 -8.84318e+04 1.65629e+05 2.97850e+02 2.02110e+02 Constr. rmsd 3.11803e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 6682999 vol min/aver 0.301! load imb.: force 13.3% pme mesh/force 1.148 Step Time 6683000 13366.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33130e+03 2.41949e+04 1.81611e+04 1.84306e+02 3.52667e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58412e+04 -2.49190e+03 -2.58827e+05 5.74374e+02 -1.44505e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48635e+04 -8.96416e+04 1.65809e+05 2.93661e+02 1.95276e+02 Constr. rmsd 3.04762e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6683999 vol min/aver 0.318! load imb.: force 7.1% pme mesh/force 1.154 Step Time 6684000 13368.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54136e+03 2.43108e+04 1.78746e+04 1.85887e+02 3.35593e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58952e+04 -2.10975e+03 -2.59315e+05 6.09505e+02 -1.44651e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50280e+04 -8.96235e+04 1.65732e+05 2.94541e+02 -3.54987e+02 Constr. rmsd 3.08066e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6684999 vol min/aver 0.328! load imb.: force 10.9% pme mesh/force 1.137 Step Time 6685000 13370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32870e+03 2.41782e+04 1.80911e+04 1.62251e+02 3.56295e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59944e+04 -2.44881e+03 -2.58318e+05 6.50274e+02 -1.43799e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52156e+04 -8.85834e+04 1.65754e+05 2.95545e+02 -1.94198e+02 Constr. rmsd 3.06500e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6685999 vol min/aver 0.337! load imb.: force 10.7% pme mesh/force 1.133 Step Time 6686000 13372.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38915e+03 2.47238e+04 1.78384e+04 1.42984e+02 3.43324e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58255e+04 -2.91644e+03 -2.58619e+05 6.24863e+02 -1.44558e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54930e+04 -8.90645e+04 1.65842e+05 2.97030e+02 -1.61678e+02 Constr. rmsd 3.00022e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6686999 vol min/aver 0.324! load imb.: force 11.0% pme mesh/force 1.155 Step Time 6687000 13374.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70238e+03 2.42159e+04 1.79293e+04 1.80918e+02 3.43097e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58899e+04 -2.60587e+03 -2.58547e+05 6.37990e+02 -1.44166e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47139e+04 -8.94520e+04 1.65851e+05 2.92860e+02 -4.64630e+02 Constr. rmsd 2.96865e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6687999 vol min/aver 0.309! load imb.: force 9.5% pme mesh/force 1.165 Step Time 6688000 13376.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53536e+03 2.48179e+04 1.78717e+04 1.70157e+02 3.37394e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59769e+04 -2.62172e+03 -2.58278e+05 6.32947e+02 -1.43521e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52290e+04 -8.82919e+04 1.65943e+05 2.95618e+02 3.11133e+00 Constr. rmsd 3.04008e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6688999 vol min/aver 0.301! load imb.: force 8.8% pme mesh/force 1.161 Step Time 6689000 13378.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46998e+03 2.39409e+04 1.79278e+04 1.89342e+02 3.47405e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58283e+04 -1.91782e+03 -2.59153e+05 5.88704e+02 -1.44651e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53992e+04 -8.92522e+04 1.65890e+05 2.96529e+02 6.43552e+02 Constr. rmsd 3.06160e-06 DD step 6689999 vol min/aver 0.296 load imb.: force 9.2% pme mesh/force 1.135 Step Time 6690000 13380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56005e+03 2.46282e+04 1.78590e+04 1.85389e+02 3.49444e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59702e+04 -2.36118e+03 -2.58669e+05 5.82984e+02 -1.43750e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56504e+04 -8.80993e+04 1.65895e+05 2.97873e+02 1.45055e+02 Constr. rmsd 3.01306e-06 DD step 6690999 vol min/aver 0.298 load imb.: force 8.3% pme mesh/force 1.154 Step Time 6691000 13382.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37048e+03 2.40734e+04 1.80563e+04 2.27511e+02 3.52729e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60424e+04 -1.67210e+03 -2.59898e+05 5.56816e+02 -1.44716e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54060e+04 -8.93104e+04 1.65905e+05 2.96565e+02 9.85382e-01 Constr. rmsd 3.23803e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6691999 vol min/aver 0.300! load imb.: force 11.7% pme mesh/force 1.198 Step Time 6692000 13384.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66683e+03 2.45353e+04 1.78504e+04 1.72923e+02 3.43563e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57991e+04 -2.54991e+03 -2.58918e+05 6.25010e+02 -1.44382e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50941e+04 -8.92883e+04 1.65822e+05 2.94895e+02 -3.50805e+02 Constr. rmsd 2.99796e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 6692999 vol min/aver 0.320! load imb.: force 9.2% pme mesh/force 1.180 Step Time 6693000 13386.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36356e+03 2.43261e+04 1.79802e+04 2.04448e+02 3.55463e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59959e+04 -2.78389e+03 -2.58640e+05 6.02306e+02 -1.44397e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52944e+04 -8.91025e+04 1.65981e+05 2.95967e+02 -1.28081e+02 Constr. rmsd 3.02258e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6693999 vol min/aver 0.314! load imb.: force 11.8% pme mesh/force 1.147 Step Time 6694000 13388.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57614e+03 2.44949e+04 1.79634e+04 1.70932e+02 3.54386e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58153e+04 -2.12768e+03 -2.59323e+05 5.79505e+02 -1.44306e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53905e+04 -8.89160e+04 1.66094e+05 2.96482e+02 -4.52143e+02 Constr. rmsd 2.91950e-06 DD step 6694999 vol min/aver 0.308 load imb.: force 7.9% pme mesh/force 1.172 Step Time 6695000 13390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39164e+03 2.44824e+04 1.78406e+04 1.50174e+02 3.41854e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57009e+04 -2.41890e+03 -2.58481e+05 6.37461e+02 -1.44278e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56378e+04 -8.86404e+04 1.66055e+05 2.97806e+02 9.35996e+01 Constr. rmsd 2.99354e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6695999 vol min/aver 0.303! load imb.: force 14.7% pme mesh/force 1.110 Step Time 6696000 13392.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32226e+03 2.43498e+04 1.79051e+04 1.89921e+02 3.32758e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55518e+04 -1.90492e+03 -2.58748e+05 6.40516e+02 -1.44366e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49692e+04 -8.93968e+04 1.66052e+05 2.94227e+02 -1.87792e+02 Constr. rmsd 2.95236e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6696999 vol min/aver 0.292! load imb.: force 8.7% pme mesh/force 1.122 Step Time 6697000 13394.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40630e+03 2.42112e+04 1.78897e+04 1.89304e+02 3.43520e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56517e+04 -2.04963e+03 -2.58869e+05 5.83654e+02 -1.44552e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51146e+04 -8.94370e+04 1.66035e+05 2.95005e+02 -2.67986e+01 Constr. rmsd 2.91930e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6697999 vol min/aver 0.310! load imb.: force 13.1% pme mesh/force 1.152 Step Time 6698000 13396.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42172e+03 2.43541e+04 1.78040e+04 1.90937e+02 3.41168e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58240e+04 -2.43345e+03 -2.59139e+05 6.08214e+02 -1.44958e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49271e+04 -9.00311e+04 1.65993e+05 2.94002e+02 2.24255e+01 Constr. rmsd 2.95793e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6698999 vol min/aver 0.302! load imb.: force 10.4% pme mesh/force 1.156 Step Time 6699000 13398.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59048e+03 2.42968e+04 1.77984e+04 1.84383e+02 3.43294e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62203e+04 -2.64846e+03 -2.58574e+05 6.18688e+02 -1.44081e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51716e+04 -8.89089e+04 1.66005e+05 2.95310e+02 -3.81959e+02 Constr. rmsd 3.05927e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 6699999 vol min/aver 0.282! load imb.: force 10.0% pme mesh/force 1.143 Step Time 6700000 13400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38202e+03 2.40598e+04 1.78750e+04 1.64466e+02 3.32272e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61098e+04 -2.29960e+03 -2.59410e+05 6.39853e+02 -1.45156e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49448e+04 -9.02114e+04 1.66138e+05 2.94096e+02 -5.92857e+02 Constr. rmsd 2.84794e-06 DD step 6700999 vol min/aver 0.277 load imb.: force 7.9% pme mesh/force 1.179 Step Time 6701000 13402.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57345e+03 2.44593e+04 1.78031e+04 1.82381e+02 3.30282e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57964e+04 -1.17671e+03 -2.60276e+05 6.21618e+02 -1.44714e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49543e+04 -8.97592e+04 1.66174e+05 2.94147e+02 -6.13667e+02 Constr. rmsd 2.94616e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6701999 vol min/aver 0.292! load imb.: force 9.6% pme mesh/force 1.140 Step Time 6702000 13404.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32981e+03 2.41678e+04 1.77850e+04 1.79929e+02 3.45841e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61543e+04 -2.37330e+03 -2.58769e+05 6.07664e+02 -1.44459e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56424e+04 -8.88166e+04 1.66166e+05 2.97830e+02 3.23082e+02 Constr. rmsd 2.96677e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6702999 vol min/aver 0.288! load imb.: force 8.9% pme mesh/force 1.179 Step Time 6703000 13406.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44114e+03 2.44240e+04 1.79062e+04 2.07076e+02 3.47975e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58535e+04 -1.61047e+03 -2.58958e+05 6.28382e+02 -1.43629e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51406e+04 -8.84879e+04 1.66216e+05 2.95144e+02 3.39744e+02 Constr. rmsd 2.92859e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6703999 vol min/aver 0.294! load imb.: force 10.2% pme mesh/force 1.151 Step Time 6704000 13408.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46368e+03 2.45843e+04 1.78963e+04 2.01053e+02 3.36449e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58484e+04 -1.36222e+03 -2.60448e+05 6.20364e+02 -1.44831e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49991e+04 -8.98321e+04 1.66390e+05 2.94387e+02 2.58746e+02 Constr. rmsd 2.98091e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6704999 vol min/aver 0.281! load imb.: force 11.3% pme mesh/force 1.144 Step Time 6705000 13410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60603e+03 2.44252e+04 1.79274e+04 2.07273e+02 3.31917e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60243e+04 -1.68525e+03 -2.59760e+05 6.08835e+02 -1.44327e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49918e+04 -8.93350e+04 1.66537e+05 2.94348e+02 -3.91591e+02 Constr. rmsd 2.86269e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6705999 vol min/aver 0.269! load imb.: force 10.1% pme mesh/force 1.122 Step Time 6706000 13412.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56575e+03 2.39496e+04 1.79545e+04 1.78725e+02 3.47788e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60457e+04 -2.99103e+03 -2.58486e+05 6.21498e+02 -1.44683e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55211e+04 -8.91620e+04 1.66453e+05 2.97181e+02 -3.24975e+02 Constr. rmsd 3.12837e-06 DD step 6706999 vol min/aver 0.255 load imb.: force 12.9% pme mesh/force 1.112 Step Time 6707000 13414.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47267e+03 2.41650e+04 1.78880e+04 1.81833e+02 3.37407e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59966e+04 -2.46324e+03 -2.59116e+05 6.58681e+02 -1.44842e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49437e+04 -8.98987e+04 1.66495e+05 2.94090e+02 -4.96924e+02 Constr. rmsd 2.94141e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6707999 vol min/aver 0.277! load imb.: force 11.6% pme mesh/force 1.147 Step Time 6708000 13416.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54357e+03 2.43650e+04 1.80143e+04 2.17910e+02 3.36859e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62386e+04 -2.41555e+03 -2.58953e+05 6.35288e+02 -1.43985e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49350e+04 -8.90504e+04 1.66557e+05 2.94044e+02 -4.37976e+02 Constr. rmsd 3.04710e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6708999 vol min/aver 0.292! load imb.: force 8.7% pme mesh/force 1.177 Step Time 6709000 13418.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57910e+03 2.46876e+04 1.79145e+04 1.88372e+02 3.44762e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58247e+04 -2.42245e+03 -2.58882e+05 6.42636e+02 -1.44020e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48988e+04 -8.91209e+04 1.66608e+05 2.93850e+02 -2.37716e+02 Constr. rmsd 3.05870e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6709999 vol min/aver 0.298! load imb.: force 10.2% pme mesh/force 1.144 Step Time 6710000 13420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41739e+03 2.43033e+04 1.79785e+04 1.43980e+02 3.41204e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58589e+04 -1.97523e+03 -2.59176e+05 6.16701e+02 -1.44420e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48398e+04 -8.95805e+04 1.66799e+05 2.93534e+02 -5.51017e+01 Constr. rmsd 2.95654e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6710999 vol min/aver 0.305! load imb.: force 11.3% pme mesh/force 1.147 Step Time 6711000 13422.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45834e+03 2.44747e+04 1.81084e+04 2.05051e+02 3.54058e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60066e+04 -1.89438e+03 -2.59765e+05 6.40533e+02 -1.44225e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52836e+04 -8.89417e+04 1.66900e+05 2.95910e+02 -9.83971e+01 Constr. rmsd 3.00642e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6711999 vol min/aver 0.292! load imb.: force 8.5% pme mesh/force 1.148 Step Time 6712000 13424.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53480e+03 2.44803e+04 1.78207e+04 2.00655e+02 3.54052e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61926e+04 -3.06200e+03 -2.58630e+05 6.17772e+02 -1.44305e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53682e+04 -8.89364e+04 1.66959e+05 2.96363e+02 2.59989e+02 Constr. rmsd 3.07200e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6712999 vol min/aver 0.271! load imb.: force 9.1% pme mesh/force 1.195 Step Time 6713000 13426.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54165e+03 2.42992e+04 1.79357e+04 1.88729e+02 3.50899e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58909e+04 -1.71171e+03 -2.59924e+05 6.23334e+02 -1.44647e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57712e+04 -8.88757e+04 1.67063e+05 2.98520e+02 1.28386e+02 Constr. rmsd 3.07880e-06 DD step 6713999 vol min/aver 0.266 load imb.: force 8.0% pme mesh/force 1.295 Step Time 6714000 13428.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52607e+03 2.43737e+04 1.77473e+04 2.06835e+02 3.43861e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58757e+04 -2.63479e+03 -2.59053e+05 6.15323e+02 -1.44904e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55746e+04 -8.93296e+04 1.67077e+05 2.97467e+02 1.63928e+02 Constr. rmsd 3.10621e-06 DD step 6714999 vol min/aver 0.289 load imb.: force 20.7% pme mesh/force 1.085 Step Time 6715000 13430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33434e+03 2.46961e+04 1.76531e+04 1.57977e+02 3.45675e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57787e+04 -2.88788e+03 -2.58548e+05 6.06705e+02 -1.44752e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53888e+04 -8.93631e+04 1.67011e+05 2.96473e+02 -1.62265e+02 Constr. rmsd 3.01535e-06 DD step 6715999 vol min/aver 0.271 load imb.: force 10.6% pme mesh/force 1.140 Step Time 6716000 13432.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48671e+03 2.42462e+04 1.78815e+04 1.74853e+02 3.43531e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58094e+04 -2.34641e+03 -2.58862e+05 6.39015e+02 -1.44536e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58989e+04 -8.86367e+04 1.66883e+05 2.99203e+02 -1.52425e+02 Constr. rmsd 3.06321e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6716999 vol min/aver 0.270! load imb.: force 9.8% pme mesh/force 1.199 Step Time 6717000 13434.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54233e+03 2.44834e+04 1.80303e+04 2.12924e+02 3.37612e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59654e+04 -2.15928e+03 -2.58835e+05 6.12897e+02 -1.43771e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54333e+04 -8.83372e+04 1.66893e+05 2.96711e+02 -3.32408e+02 Constr. rmsd 2.97372e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6717999 vol min/aver 0.280! load imb.: force 8.3% pme mesh/force 1.176 Step Time 6718000 13436.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32677e+03 2.44432e+04 1.79244e+04 1.77482e+02 3.43030e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58157e+04 -2.33837e+03 -2.58344e+05 6.44456e+02 -1.43920e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52686e+04 -8.86512e+04 1.66800e+05 2.95829e+02 -1.18992e+02 Constr. rmsd 3.04737e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6718999 vol min/aver 0.300! load imb.: force 10.0% pme mesh/force 1.157 Step Time 6719000 13438.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57183e+03 2.44510e+04 1.78758e+04 2.03243e+02 3.33395e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55871e+04 -1.99766e+03 -2.58795e+05 6.45313e+02 -1.44124e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50368e+04 -8.90876e+04 1.67075e+05 2.94589e+02 -1.26642e+02 Constr. rmsd 3.04664e-06 DD step 6719999 vol min/aver 0.296 load imb.: force 8.7% pme mesh/force 1.193 Step Time 6720000 13440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22600e+03 2.42693e+04 1.77991e+04 2.04677e+02 3.39334e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58076e+04 -2.43470e+03 -2.58561e+05 6.67144e+02 -1.44628e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49723e+04 -8.96562e+04 1.67004e+05 2.94244e+02 9.59128e+01 Constr. rmsd 2.96166e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6720999 vol min/aver 0.300! load imb.: force 9.5% pme mesh/force 1.161 Step Time 6721000 13442.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53547e+03 2.39897e+04 1.77070e+04 1.88633e+02 3.46807e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58786e+04 -2.86340e+03 -2.58656e+05 5.96575e+02 -1.45155e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48439e+04 -9.03115e+04 1.67245e+05 2.93556e+02 -2.06997e+02 Constr. rmsd 2.95830e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6721999 vol min/aver 0.322! load imb.: force 10.3% pme mesh/force 1.190 Step Time 6722000 13444.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37342e+03 2.42274e+04 1.77614e+04 2.06696e+02 3.43928e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59560e+04 -2.74946e+03 -2.59025e+05 6.23311e+02 -1.45187e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48669e+04 -9.03201e+04 1.67240e+05 2.93679e+02 -2.03104e+02 Constr. rmsd 2.99358e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6722999 vol min/aver 0.302! load imb.: force 11.8% pme mesh/force 1.161 Step Time 6723000 13446.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43768e+03 2.40922e+04 1.78928e+04 2.01210e+02 3.38986e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60129e+04 -2.59347e+03 -2.58904e+05 6.07251e+02 -1.44864e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51808e+04 -8.96827e+04 1.67314e+05 2.95359e+02 -2.31486e+02 Constr. rmsd 3.02750e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6723999 vol min/aver 0.302! load imb.: force 14.3% pme mesh/force 1.106 Step Time 6724000 13448.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54563e+03 2.41801e+04 1.78267e+04 1.65476e+02 3.52056e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60393e+04 -2.08197e+03 -2.59297e+05 6.27496e+02 -1.44473e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56517e+04 -8.88214e+04 1.67372e+05 2.97880e+02 4.68036e+02 Constr. rmsd 3.00378e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6724999 vol min/aver 0.290! load imb.: force 11.9% pme mesh/force 1.175 Step Time 6725000 13450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47625e+03 2.45750e+04 1.78450e+04 1.85351e+02 3.40528e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57973e+04 -1.72055e+03 -2.59381e+05 5.79572e+02 -1.44238e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53478e+04 -8.88903e+04 1.67512e+05 2.96253e+02 4.49249e+02 Constr. rmsd 2.89499e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 6725999 vol min/aver 0.310! load imb.: force 8.3% pme mesh/force 1.170 Step Time 6726000 13452.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32825e+03 2.42219e+04 1.81084e+04 1.76111e+02 3.48346e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58215e+04 -2.05549e+03 -2.59505e+05 6.22483e+02 -1.44799e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50288e+04 -8.97697e+04 1.67568e+05 2.94546e+02 5.13265e+02 Constr. rmsd 3.03405e-06 DD step 6726999 vol min/aver 0.308 load imb.: force 9.2% pme mesh/force 1.172 Step Time 6727000 13454.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34060e+03 2.44132e+04 1.80682e+04 1.93335e+02 3.37645e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57998e+04 -1.53617e+03 -2.59813e+05 6.13198e+02 -1.44544e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47355e+04 -8.98085e+04 1.67699e+05 2.92976e+02 7.43896e+02 Constr. rmsd 2.96005e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6727999 vol min/aver 0.305! load imb.: force 7.8% pme mesh/force 1.172 Step Time 6728000 13456.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55531e+03 2.44748e+04 1.79685e+04 1.97098e+02 3.51098e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60012e+04 -2.31303e+03 -2.59320e+05 6.48693e+02 -1.44277e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51795e+04 -8.90971e+04 1.67665e+05 2.95352e+02 3.37852e+02 Constr. rmsd 2.89861e-06 DD step 6728999 vol min/aver 0.295 load imb.: force 10.3% pme mesh/force 1.153 Step Time 6729000 13458.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43687e+03 2.43353e+04 1.77925e+04 1.73100e+02 3.41262e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59215e+04 -1.99253e+03 -2.59973e+05 6.26380e+02 -1.45267e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51270e+04 -9.01403e+04 1.67632e+05 2.95071e+02 8.30941e+01 Constr. rmsd 2.91327e-06 DD step 6729999 vol min/aver 0.317 load imb.: force 9.5% pme mesh/force 1.132 Step Time 6730000 13460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40322e+03 2.42177e+04 1.79681e+04 1.50668e+02 3.54714e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57977e+04 -2.33798e+03 -2.59498e+05 6.03360e+02 -1.45148e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50131e+04 -9.01349e+04 1.67719e+05 2.94462e+02 -2.51781e+02 Constr. rmsd 2.94441e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6730999 vol min/aver 0.327! load imb.: force 9.4% pme mesh/force 1.170 Step Time 6731000 13462.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61977e+03 2.42684e+04 1.78173e+04 2.15427e+02 3.49103e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59365e+04 -2.42489e+03 -2.59208e+05 5.80277e+02 -1.44704e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52125e+04 -8.94914e+04 1.67697e+05 2.95529e+02 9.78940e+01 Constr. rmsd 3.05171e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6731999 vol min/aver 0.323! load imb.: force 8.5% pme mesh/force 1.186 Step Time 6732000 13464.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48920e+03 2.41415e+04 1.79373e+04 1.71420e+02 3.50758e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57191e+04 -2.38291e+03 -2.58378e+05 6.21333e+02 -1.44173e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54620e+04 -8.87114e+04 1.67705e+05 2.96864e+02 6.19428e+02 Constr. rmsd 3.12396e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6732999 vol min/aver 0.314! load imb.: force 12.8% pme mesh/force 1.195 Step Time 6733000 13466.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43862e+03 2.45992e+04 1.80159e+04 2.12799e+02 3.38939e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58728e+04 -2.88109e+03 -2.58586e+05 6.43256e+02 -1.44296e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54531e+04 -8.88425e+04 1.67746e+05 2.96817e+02 -2.30045e+02 Constr. rmsd 3.05313e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6733999 vol min/aver 0.310! load imb.: force 10.4% pme mesh/force 1.185 Step Time 6734000 13468.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44470e+03 2.42085e+04 1.79239e+04 1.88051e+02 3.41838e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59591e+04 -1.74533e+03 -2.59501e+05 5.72346e+02 -1.44531e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53166e+04 -8.92148e+04 1.67838e+05 2.96086e+02 2.70181e+02 Constr. rmsd 2.99038e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6734999 vol min/aver 0.285! load imb.: force 9.6% pme mesh/force 1.137 Step Time 6735000 13470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52486e+03 2.42195e+04 1.79811e+04 2.20840e+02 3.52932e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57721e+04 -2.60555e+03 -2.59106e+05 6.40378e+02 -1.44824e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55026e+04 -8.93212e+04 1.67904e+05 2.97082e+02 2.49202e+01 Constr. rmsd 3.10655e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6735999 vol min/aver 0.282! load imb.: force 12.1% pme mesh/force 1.120 Step Time 6736000 13472.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44163e+03 2.40144e+04 1.81485e+04 1.67472e+02 3.58783e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58497e+04 -1.77816e+03 -2.59478e+05 6.10915e+02 -1.44435e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54517e+04 -8.89836e+04 1.67871e+05 2.96809e+02 3.01255e+02 Constr. rmsd 3.02968e-06 DD step 6736999 vol min/aver 0.269 load imb.: force 9.5% pme mesh/force 1.123 Step Time 6737000 13474.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50504e+03 2.38176e+04 1.80468e+04 2.18365e+02 3.44376e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58579e+04 -2.13201e+03 -2.59213e+05 5.90113e+02 -1.44865e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54653e+04 -8.93999e+04 1.67954e+05 2.96882e+02 -6.48041e+01 Constr. rmsd 3.00741e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6737999 vol min/aver 0.268! load imb.: force 8.7% pme mesh/force 1.171 Step Time 6738000 13476.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34658e+03 2.44532e+04 1.80434e+04 1.79647e+02 3.56119e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57088e+04 -2.11910e+03 -2.58547e+05 6.55962e+02 -1.43717e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53230e+04 -8.83939e+04 1.67939e+05 2.96121e+02 2.92710e+02 Constr. rmsd 2.95352e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6738999 vol min/aver 0.270! load imb.: force 11.7% pme mesh/force 1.113 Step Time 6739000 13478.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58979e+03 2.46859e+04 1.80641e+04 1.78903e+02 3.44922e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56620e+04 -2.55954e+03 -2.58820e+05 6.44368e+02 -1.44105e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57633e+04 -8.83415e+04 1.67958e+05 2.98477e+02 -1.96860e+02 Constr. rmsd 3.12826e-06 DD step 6739999 vol min/aver 0.257 load imb.: force 11.2% pme mesh/force 1.130 Step Time 6740000 13480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62001e+03 2.42283e+04 1.79905e+04 1.66520e+02 3.43129e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55982e+04 -2.13146e+03 -2.58750e+05 6.04079e+02 -1.44243e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48582e+04 -8.93846e+04 1.67880e+05 2.93633e+02 -2.81096e+02 Constr. rmsd 3.09940e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6740999 vol min/aver 0.283! load imb.: force 9.4% pme mesh/force 1.156 Step Time 6741000 13482.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44792e+03 2.41011e+04 1.80697e+04 1.92348e+02 3.52831e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59578e+04 -2.39680e+03 -2.58419e+05 6.46675e+02 -1.43872e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58795e+04 -8.79926e+04 1.68025e+05 2.99099e+02 -1.20239e+02 Constr. rmsd 2.93542e-06 DD step 6741999 vol min/aver 0.296 load imb.: force 10.4% pme mesh/force 1.154 Step Time 6742000 13484.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67057e+03 2.45617e+04 1.79636e+04 2.08931e+02 3.41374e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56418e+04 -3.04190e+03 -2.57648e+05 6.33569e+02 -1.43596e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58714e+04 -8.77248e+04 1.68004e+05 2.99056e+02 1.82973e+01 Constr. rmsd 2.93026e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6742999 vol min/aver 0.310! load imb.: force 9.4% pme mesh/force 1.139 Step Time 6743000 13486.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44912e+03 2.43004e+04 1.80117e+04 1.82898e+02 3.55987e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59763e+04 -2.12712e+03 -2.58637e+05 6.72603e+02 -1.43612e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60097e+04 -8.76019e+04 1.68063e+05 2.99796e+02 4.63494e+02 Constr. rmsd 3.08801e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6743999 vol min/aver 0.305! load imb.: force 13.1% pme mesh/force 1.174 Step Time 6744000 13488.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47824e+03 2.45744e+04 1.79410e+04 1.82050e+02 3.44464e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59676e+04 -1.80174e+03 -2.58904e+05 6.28457e+02 -1.43489e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54850e+04 -8.80042e+04 1.67998e+05 2.96987e+02 8.89627e+01 Constr. rmsd 3.06795e-06 DD step 6744999 vol min/aver 0.302 load imb.: force 12.2% pme mesh/force 1.152 Step Time 6745000 13490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.78180e+03 2.39703e+04 1.79810e+04 2.10917e+02 3.54520e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59696e+04 -2.44457e+03 -2.58668e+05 5.97268e+02 -1.44056e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52208e+04 -8.88354e+04 1.68120e+05 2.95573e+02 6.73949e+01 Constr. rmsd 3.15428e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6745999 vol min/aver 0.306! load imb.: force 11.0% pme mesh/force 1.137 Step Time 6746000 13492.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45664e+03 2.48906e+04 1.79597e+04 1.99903e+02 3.36338e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56491e+04 -1.66858e+03 -2.59115e+05 6.79075e+02 -1.43585e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51234e+04 -8.84617e+04 1.68258e+05 2.95052e+02 6.01684e+02 Constr. rmsd 3.05481e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6746999 vol min/aver 0.308! load imb.: force 11.6% pme mesh/force 1.185 Step Time 6747000 13494.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56032e+03 2.40742e+04 1.78980e+04 1.89249e+02 3.40940e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60245e+04 -2.55399e+03 -2.58599e+05 6.31455e+02 -1.44366e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53165e+04 -8.90493e+04 1.68146e+05 2.96086e+02 4.13978e+01 Constr. rmsd 3.12486e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6747999 vol min/aver 0.314! load imb.: force 12.8% pme mesh/force 1.175 Step Time 6748000 13496.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50720e+03 2.44439e+04 1.78710e+04 1.71632e+02 3.41953e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58927e+04 -2.62293e+03 -2.58010e+05 5.94742e+02 -1.43732e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50873e+04 -8.86445e+04 1.68184e+05 2.94859e+02 -6.83335e+02 Constr. rmsd 2.96012e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6748999 vol min/aver 0.315! load imb.: force 9.5% pme mesh/force 1.164 Step Time 6749000 13498.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40889e+03 2.38180e+04 1.79221e+04 2.24755e+02 3.43343e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58063e+04 -2.25999e+03 -2.59572e+05 6.32773e+02 -1.45586e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58482e+04 -8.97374e+04 1.68329e+05 2.98932e+02 1.97633e+02 Constr. rmsd 3.16284e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6749999 vol min/aver 0.314! load imb.: force 11.2% pme mesh/force 1.160 Step Time 6750000 13500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41516e+03 2.45375e+04 1.81658e+04 2.15055e+02 3.51528e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58074e+04 -3.23197e+03 -2.57385e+05 6.11841e+02 -1.43349e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52524e+04 -8.80966e+04 1.68259e+05 2.95743e+02 -2.10101e+02 Constr. rmsd 2.93185e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6750999 vol min/aver 0.334! load imb.: force 9.3% pme mesh/force 1.165 Step Time 6751000 13502.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46670e+03 2.46965e+04 1.81469e+04 1.49562e+02 3.44950e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57915e+04 -2.47373e+03 -2.58335e+05 6.29985e+02 -1.43478e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62725e+04 -8.72053e+04 1.68305e+05 3.01203e+02 7.50283e+01 Constr. rmsd 2.96181e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6751999 vol min/aver 0.314! load imb.: force 11.4% pme mesh/force 1.196 Step Time 6752000 13504.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55435e+03 2.44244e+04 1.80396e+04 1.80665e+02 3.50422e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58263e+04 -2.43054e+03 -2.58158e+05 6.57942e+02 -1.43401e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46154e+04 -8.87855e+04 1.68406e+05 2.92333e+02 2.23085e+01 Constr. rmsd 2.89495e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6752999 vol min/aver 0.325! load imb.: force 19.0% pme mesh/force 1.106 Step Time 6753000 13506.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48717e+03 2.39794e+04 1.80640e+04 1.89553e+02 3.52925e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59215e+04 -2.08794e+03 -2.59674e+05 6.34858e+02 -1.44956e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56812e+04 -8.92750e+04 1.68330e+05 2.98038e+02 4.62411e+02 Constr. rmsd 2.94878e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6753999 vol min/aver 0.303! load imb.: force 8.6% pme mesh/force 1.150 Step Time 6754000 13508.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61184e+03 2.40471e+04 1.79715e+04 1.98579e+02 3.55085e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62763e+04 -2.12945e+03 -2.59862e+05 6.41195e+02 -1.44694e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51645e+04 -8.95297e+04 1.68499e+05 2.95272e+02 -2.41637e+01 Constr. rmsd 2.95643e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6754999 vol min/aver 0.300! load imb.: force 9.2% pme mesh/force 1.179 Step Time 6755000 13510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35159e+03 2.43487e+04 1.79375e+04 2.30927e+02 3.48427e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59359e+04 -2.98026e+03 -2.58678e+05 6.48786e+02 -1.44721e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52999e+04 -8.94210e+04 1.68518e+05 2.95997e+02 4.93383e+01 Constr. rmsd 2.97617e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6755999 vol min/aver 0.299! load imb.: force 9.5% pme mesh/force 1.102 Step Time 6756000 13512.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51942e+03 2.41131e+04 1.79049e+04 2.10889e+02 3.46771e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61023e+04 -1.68661e+03 -2.59527e+05 6.62829e+02 -1.44232e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57130e+04 -8.85192e+04 1.68493e+05 2.98208e+02 3.94753e+02 Constr. rmsd 3.13066e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6756999 vol min/aver 0.285! load imb.: force 9.0% pme mesh/force 1.179 Step Time 6757000 13514.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57885e+03 2.43795e+04 1.80727e+04 1.79161e+02 3.46651e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60653e+04 -2.17028e+03 -2.59515e+05 6.00477e+02 -1.44342e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50889e+04 -8.92535e+04 1.68650e+05 2.94867e+02 3.92328e+02 Constr. rmsd 2.98190e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6757999 vol min/aver 0.296! load imb.: force 14.7% pme mesh/force 1.152 Step Time 6758000 13516.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48276e+03 2.42303e+04 1.79362e+04 1.67107e+02 3.42015e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57020e+04 -2.09235e+03 -2.59606e+05 6.50728e+02 -1.45109e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47670e+04 -9.03415e+04 1.68692e+05 2.93145e+02 4.07829e+01 Constr. rmsd 3.00100e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6758999 vol min/aver 0.304! load imb.: force 12.6% pme mesh/force 1.106 Step Time 6759000 13518.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41871e+03 2.41410e+04 1.79998e+04 1.95335e+02 3.44107e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57935e+04 -1.95437e+03 -2.59812e+05 6.55357e+02 -1.45122e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51162e+04 -9.00059e+04 1.68662e+05 2.95013e+02 9.60100e+01 Constr. rmsd 2.99946e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6759999 vol min/aver 0.316! load imb.: force 8.0% pme mesh/force 1.173 Step Time 6760000 13520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52467e+03 2.44609e+04 1.78911e+04 1.86621e+02 3.39244e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59672e+04 -2.08824e+03 -2.59655e+05 6.30567e+02 -1.44689e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52156e+04 -8.94739e+04 1.68727e+05 2.95545e+02 3.27573e+01 Constr. rmsd 3.09262e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6760999 vol min/aver 0.320! load imb.: force 9.0% pme mesh/force 1.182 Step Time 6761000 13522.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56075e+03 2.43327e+04 1.80845e+04 1.74174e+02 3.43185e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61889e+04 -3.02545e+03 -2.58011e+05 5.89825e+02 -1.43673e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54297e+04 -8.82437e+04 1.68726e+05 2.96691e+02 -3.37492e+02 Constr. rmsd 3.13595e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6761999 vol min/aver 0.314! load imb.: force 13.1% pme mesh/force 1.168 Step Time 6762000 13524.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37372e+03 2.40921e+04 1.80282e+04 1.62661e+02 3.42833e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62393e+04 -2.13137e+03 -2.58979e+05 6.30122e+02 -1.44156e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52565e+04 -8.88994e+04 1.68573e+05 2.95764e+02 -8.02582e+01 Constr. rmsd 3.03923e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6762999 vol min/aver 0.310! load imb.: force 9.7% pme mesh/force 1.151 Step Time 6763000 13526.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48148e+03 2.46431e+04 1.80147e+04 2.56115e+02 3.38821e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61638e+04 -2.17507e+03 -2.59392e+05 6.37464e+02 -1.43982e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52744e+04 -8.87075e+04 1.68749e+05 2.95861e+02 -1.73228e+01 Constr. rmsd 2.86534e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6763999 vol min/aver 0.305! load imb.: force 12.3% pme mesh/force 1.155 Step Time 6764000 13528.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47742e+03 2.39545e+04 1.80794e+04 2.16279e+02 3.57381e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62071e+04 -2.60501e+03 -2.58961e+05 6.39430e+02 -1.44418e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58022e+04 -8.86159e+04 1.68940e+05 2.98685e+02 4.29633e+01 Constr. rmsd 3.06452e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6764999 vol min/aver 0.301! load imb.: force 11.4% pme mesh/force 1.154 Step Time 6765000 13530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42168e+03 2.43290e+04 1.80458e+04 2.05706e+02 3.44824e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60623e+04 -1.85782e+03 -2.60108e+05 6.24312e+02 -1.44829e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57761e+04 -8.90529e+04 1.68847e+05 2.98546e+02 6.20196e+02 Constr. rmsd 3.13503e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6765999 vol min/aver 0.286! load imb.: force 11.5% pme mesh/force 1.187 Step Time 6766000 13532.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43088e+03 2.40425e+04 1.79786e+04 1.86019e+02 3.46008e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62162e+04 -2.05890e+03 -2.59065e+05 6.25261e+02 -1.44184e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55701e+04 -8.86138e+04 1.68792e+05 2.97443e+02 2.77142e+02 Constr. rmsd 3.24686e-06 DD step 6766999 vol min/aver 0.312 load imb.: force 12.6% pme mesh/force 1.209 Step Time 6767000 13534.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56042e+03 2.40881e+04 1.80624e+04 2.12025e+02 3.38155e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61760e+04 -2.07976e+03 -2.60079e+05 6.33984e+02 -1.45045e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55522e+04 -8.94925e+04 1.68931e+05 2.97347e+02 4.92861e+01 Constr. rmsd 2.93372e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6767999 vol min/aver 0.322! load imb.: force 10.3% pme mesh/force 1.133 Step Time 6768000 13536.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40787e+03 2.43389e+04 1.80157e+04 1.93783e+02 3.44474e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63081e+04 -3.27271e+03 -2.58796e+05 5.93549e+02 -1.44766e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52186e+04 -8.95472e+04 1.68919e+05 2.95562e+02 -3.90973e+02 Constr. rmsd 2.88133e-06 DD step 6768999 vol min/aver 0.324 load imb.: force 10.7% pme mesh/force 1.197 Step Time 6769000 13538.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52137e+03 2.43067e+04 1.79704e+04 2.04871e+02 3.46893e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61662e+04 -3.02284e+03 -2.58445e+05 6.44874e+02 -1.44184e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57199e+04 -8.84642e+04 1.69064e+05 2.98245e+02 -1.95824e+02 Constr. rmsd 3.03801e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 6769999 vol min/aver 0.314! load imb.: force 13.6% pme mesh/force 1.160 Step Time 6770000 13540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58671e+03 2.42577e+04 1.79728e+04 2.09055e+02 3.46297e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60921e+04 -1.59437e+03 -2.59983e+05 6.06766e+02 -1.44389e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46920e+04 -8.96973e+04 1.69036e+05 2.92743e+02 3.91559e+02 Constr. rmsd 2.92606e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 6770999 vol min/aver 0.336! load imb.: force 8.2% pme mesh/force 1.170 Step Time 6771000 13542.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60799e+03 2.41820e+04 1.79279e+04 1.38137e+02 3.44037e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61577e+04 -2.18503e+03 -2.59627e+05 5.78041e+02 -1.44780e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47503e+04 -9.00298e+04 1.69109e+05 2.93055e+02 1.22355e+02 Constr. rmsd 3.09648e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6771999 vol min/aver 0.323! load imb.: force 7.7% pme mesh/force 1.172 Step Time 6772000 13544.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45728e+03 2.42634e+04 1.79150e+04 1.82640e+02 3.44883e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61671e+04 -2.85865e+03 -2.59024e+05 6.14110e+02 -1.44834e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52757e+04 -8.95586e+04 1.69090e+05 2.95867e+02 1.61203e+02 Constr. rmsd 2.95799e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6772999 vol min/aver 0.314! load imb.: force 9.5% pme mesh/force 1.186 Step Time 6773000 13546.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57598e+03 2.44456e+04 1.79373e+04 2.26007e+02 3.47916e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59987e+04 -2.38839e+03 -2.59368e+05 5.95455e+02 -1.44499e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58699e+04 -8.86287e+04 1.69095e+05 2.99048e+02 -1.87289e+02 Constr. rmsd 3.07081e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6773999 vol min/aver 0.317! load imb.: force 9.6% pme mesh/force 1.115 Step Time 6774000 13548.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45913e+03 2.43219e+04 1.79829e+04 2.06019e+02 3.53797e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60987e+04 -2.87236e+03 -2.58771e+05 6.32650e+02 -1.44404e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45657e+04 -8.98387e+04 1.69196e+05 2.92067e+02 1.43360e+02 Constr. rmsd 3.09236e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6774999 vol min/aver 0.304! load imb.: force 11.9% pme mesh/force 1.119 Step Time 6775000 13550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36980e+03 2.43092e+04 1.79749e+04 1.76133e+02 3.39047e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62096e+04 -1.94007e+03 -2.59465e+05 6.21875e+02 -1.44353e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52425e+04 -8.91109e+04 1.69138e+05 2.95690e+02 4.43086e+01 Constr. rmsd 3.00118e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6775999 vol min/aver 0.308! load imb.: force 14.6% pme mesh/force 1.169 Step Time 6776000 13552.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55183e+03 2.40297e+04 1.80664e+04 2.07804e+02 3.39958e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61845e+04 -2.29428e+03 -2.59334e+05 6.22546e+02 -1.44566e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50594e+04 -8.95066e+04 1.69030e+05 2.94710e+02 -7.98389e+01 Constr. rmsd 3.02888e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6776999 vol min/aver 0.295! load imb.: force 9.4% pme mesh/force 1.174 Step Time 6777000 13554.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43029e+03 2.41289e+04 1.78563e+04 1.76652e+02 3.43688e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61336e+04 -1.50674e+03 -2.60262e+05 6.08923e+02 -1.44997e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49444e+04 -9.00526e+04 1.69136e+05 2.94094e+02 1.40246e+02 Constr. rmsd 2.94357e-06 DD step 6777999 vol min/aver 0.322 load imb.: force 8.7% pme mesh/force 1.157 Step Time 6778000 13556.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43790e+03 2.39610e+04 1.80250e+04 1.30198e+02 3.53158e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61627e+04 -2.31835e+03 -2.59233e+05 6.61473e+02 -1.44642e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49715e+04 -8.96701e+04 1.69229e+05 2.94239e+02 6.03488e+01 Constr. rmsd 2.88922e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 6778999 vol min/aver 0.327! load imb.: force 12.3% pme mesh/force 1.127 Step Time 6779000 13558.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50213e+03 2.45312e+04 1.79315e+04 2.31132e+02 3.47541e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60486e+04 -2.23101e+03 -2.59520e+05 6.21820e+02 -1.44410e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45959e+04 -8.98138e+04 1.69415e+05 2.92228e+02 -3.43338e+02 Constr. rmsd 2.78859e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6779999 vol min/aver 0.313! load imb.: force 12.0% pme mesh/force 1.131 Step Time 6780000 13560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46015e+03 2.42659e+04 1.78413e+04 1.53167e+02 3.45946e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59680e+04 -2.23532e+03 -2.59460e+05 5.79246e+02 -1.44968e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54936e+04 -8.94741e+04 1.69431e+05 2.97034e+02 -1.21247e+01 Constr. rmsd 3.10985e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6780999 vol min/aver 0.308! load imb.: force 11.5% pme mesh/force 1.113 Step Time 6781000 13562.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58132e+03 2.42067e+04 1.76642e+04 1.57566e+02 3.42063e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60496e+04 -2.47974e+03 -2.59034e+05 6.26072e+02 -1.44808e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48461e+04 -8.99615e+04 1.69580e+05 2.93568e+02 -4.19348e+01 Constr. rmsd 2.96973e-06 DD step 6781999 vol min/aver 0.284 load imb.: force 10.7% pme mesh/force 1.142 Step Time 6782000 13564.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66210e+03 2.43845e+04 1.78957e+04 1.58434e+02 3.26114e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60121e+04 -2.20883e+03 -2.59320e+05 6.13459e+02 -1.44541e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57219e+04 -8.88193e+04 1.69537e+05 2.98255e+02 -3.20801e+02 Constr. rmsd 3.07255e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 6782999 vol min/aver 0.302! load imb.: force 9.1% pme mesh/force 1.125 Step Time 6783000 13566.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52297e+03 2.43231e+04 1.78477e+04 1.82815e+02 3.52398e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60768e+04 -2.06095e+03 -2.59572e+05 6.07819e+02 -1.44547e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52622e+04 -8.92853e+04 1.69752e+05 2.95795e+02 3.99502e+02 Constr. rmsd 2.93540e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6783999 vol min/aver 0.313! load imb.: force 10.5% pme mesh/force 1.156 Step Time 6784000 13568.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44921e+03 2.43008e+04 1.77690e+04 2.36349e+02 3.49977e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61778e+04 -2.69560e+03 -2.59419e+05 6.06340e+02 -1.45076e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48144e+04 -9.02612e+04 1.69839e+05 2.93398e+02 1.41610e+02 Constr. rmsd 2.91033e-06 DD step 6784999 vol min/aver 0.328 load imb.: force 9.8% pme mesh/force 1.124 Step Time 6785000 13570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54850e+03 2.41843e+04 1.78459e+04 2.03367e+02 3.46205e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61402e+04 -2.25128e+03 -2.60176e+05 5.93261e+02 -1.45449e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52794e+04 -9.01699e+04 1.69785e+05 2.95887e+02 6.48683e+02 Constr. rmsd 2.89943e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6785999 vol min/aver 0.310! load imb.: force 9.8% pme mesh/force 1.173 Step Time 6786000 13572.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48632e+03 2.41851e+04 1.80419e+04 2.17745e+02 3.40881e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61667e+04 -1.96839e+03 -2.59909e+05 5.89595e+02 -1.44781e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50667e+04 -8.97143e+04 1.69804e+05 2.94749e+02 -7.95127e+01 Constr. rmsd 3.00421e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6786999 vol min/aver 0.323! load imb.: force 7.8% pme mesh/force 1.155 Step Time 6787000 13574.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51719e+03 2.40442e+04 1.79680e+04 1.77328e+02 3.49842e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62714e+04 -2.28714e+03 -2.59647e+05 6.79802e+02 -1.44778e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56868e+04 -8.90910e+04 1.69788e+05 2.98067e+02 2.45368e+02 Constr. rmsd 2.93975e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6787999 vol min/aver 0.309! load imb.: force 11.8% pme mesh/force 1.159 Step Time 6788000 13576.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62913e+03 2.38837e+04 1.81207e+04 2.16942e+02 3.48363e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62791e+04 -2.30287e+03 -2.59265e+05 6.53072e+02 -1.44301e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53913e+04 -8.89101e+04 1.69793e+05 2.96486e+02 -1.50274e+02 Constr. rmsd 3.03012e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6788999 vol min/aver 0.289! load imb.: force 9.7% pme mesh/force 1.136 Step Time 6789000 13578.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37381e+03 2.37535e+04 1.79140e+04 1.82780e+02 3.41687e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62922e+04 -3.00377e+03 -2.58644e+05 6.47723e+02 -1.45067e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53720e+04 -8.96946e+04 1.69843e+05 2.96383e+02 -1.83343e+02 Constr. rmsd 3.03556e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6789999 vol min/aver 0.296! load imb.: force 11.9% pme mesh/force 1.199 Step Time 6790000 13580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37760e+03 2.39523e+04 1.79001e+04 2.17907e+02 3.52769e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62269e+04 -2.06843e+03 -2.59743e+05 6.09858e+02 -1.44999e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46904e+04 -9.03083e+04 1.69946e+05 2.92735e+02 4.94563e+02 Constr. rmsd 2.91023e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6790999 vol min/aver 0.327! load imb.: force 9.4% pme mesh/force 1.181 Step Time 6791000 13582.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40409e+03 2.41707e+04 1.80690e+04 2.14008e+02 3.47665e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59874e+04 -1.73585e+03 -2.60203e+05 6.23630e+02 -1.44993e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54978e+04 -8.94954e+04 1.70079e+05 2.97056e+02 4.94560e+02 Constr. rmsd 2.95616e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 6791999 vol min/aver 0.316! load imb.: force 11.7% pme mesh/force 1.146 Step Time 6792000 13584.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42720e+03 2.38407e+04 1.79798e+04 1.88002e+02 3.46911e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60782e+04 -1.92098e+03 -2.59692e+05 6.33800e+02 -1.44996e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58007e+04 -8.91958e+04 1.70024e+05 2.98677e+02 4.65553e+02 Constr. rmsd 3.10662e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6792999 vol min/aver 0.332! load imb.: force 10.6% pme mesh/force 1.158 Step Time 6793000 13586.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40112e+03 2.44958e+04 1.80880e+04 2.15970e+02 3.49298e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58180e+04 -1.79593e+03 -2.60437e+05 5.94075e+02 -1.45127e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49524e+04 -9.01746e+04 1.70273e+05 2.94137e+02 7.75662e+01 Constr. rmsd 2.82796e-06 DD step 6793999 vol min/aver 0.330 load imb.: force 9.7% pme mesh/force 1.155 Step Time 6794000 13588.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47798e+03 2.39521e+04 1.78803e+04 1.66983e+02 3.45583e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60016e+04 -2.42335e+03 -2.59995e+05 6.42452e+02 -1.45841e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48229e+04 -9.10184e+04 1.70246e+05 2.93444e+02 2.16864e+02 Constr. rmsd 3.05366e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6794999 vol min/aver 0.311! load imb.: force 8.7% pme mesh/force 1.139 Step Time 6795000 13590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44376e+03 2.47067e+04 1.80399e+04 1.72113e+02 3.38425e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59630e+04 -2.75387e+03 -2.58989e+05 6.24338e+02 -1.44409e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52387e+04 -8.91698e+04 1.70187e+05 2.95670e+02 -2.23386e+02 Constr. rmsd 2.97903e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6795999 vol min/aver 0.317! load imb.: force 8.7% pme mesh/force 1.203 Step Time 6796000 13592.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63224e+03 2.42156e+04 1.80262e+04 2.34360e+02 3.37663e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59139e+04 -2.29183e+03 -2.59579e+05 6.39652e+02 -1.44832e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59678e+04 -8.88646e+04 1.70146e+05 2.99572e+02 -2.41369e+02 Constr. rmsd 3.24513e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6796999 vol min/aver 0.295! load imb.: force 10.0% pme mesh/force 1.214 Step Time 6797000 13594.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26624e+03 2.45883e+04 1.80171e+04 1.67443e+02 3.36743e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59983e+04 -2.82808e+03 -2.58687e+05 6.19209e+02 -1.44491e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53487e+04 -8.91422e+04 1.70280e+05 2.96258e+02 2.88017e+02 Constr. rmsd 2.96043e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6797999 vol min/aver 0.297! load imb.: force 10.3% pme mesh/force 1.213 Step Time 6798000 13596.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52153e+03 2.42347e+04 1.80026e+04 1.72490e+02 3.40086e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59058e+04 -2.56377e+03 -2.58870e+05 5.95823e+02 -1.44600e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53538e+04 -8.92464e+04 1.70283e+05 2.96285e+02 2.73826e+02 Constr. rmsd 3.02761e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6798999 vol min/aver 0.313! load imb.: force 9.1% pme mesh/force 1.240 Step Time 6799000 13598.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50479e+03 2.42896e+04 1.80492e+04 1.83994e+02 3.41908e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58698e+04 -2.32439e+03 -2.59075e+05 6.26486e+02 -1.44457e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55885e+04 -8.88684e+04 1.70205e+05 2.97542e+02 -4.85407e+02 Constr. rmsd 3.04054e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6799999 vol min/aver 0.303! load imb.: force 12.3% pme mesh/force 1.140 Step Time 6800000 13600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25963e+03 2.45272e+04 1.80353e+04 1.86886e+02 3.25293e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58335e+04 -1.69329e+03 -2.59701e+05 6.42583e+02 -1.44656e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57228e+04 -8.89331e+04 1.70295e+05 2.98260e+02 -1.84330e+01 Constr. rmsd 2.99135e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6800999 vol min/aver 0.307! load imb.: force 11.8% pme mesh/force 1.152 Step Time 6801000 13602.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47068e+03 2.50460e+04 1.78589e+04 2.01931e+02 3.41011e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58834e+04 -2.12831e+03 -2.59078e+05 5.74298e+02 -1.43761e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50373e+04 -8.87234e+04 1.70486e+05 2.94591e+02 -3.52938e+01 Constr. rmsd 2.88144e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 6801999 vol min/aver 0.323! load imb.: force 8.7% pme mesh/force 1.128 Step Time 6802000 13604.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52923e+03 2.38696e+04 1.79538e+04 2.22854e+02 3.56857e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59358e+04 -2.53418e+03 -2.59270e+05 6.16026e+02 -1.45108e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54677e+04 -8.96407e+04 1.70518e+05 2.96895e+02 5.04464e+02 Constr. rmsd 2.96414e-06 DD step 6802999 vol min/aver 0.329 load imb.: force 10.6% pme mesh/force 1.162 Step Time 6803000 13606.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56856e+03 2.46714e+04 1.80397e+04 2.24200e+02 3.44142e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59979e+04 -3.38416e+03 -2.57595e+05 6.20624e+02 -1.43416e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58056e+04 -8.76101e+04 1.70401e+05 2.98704e+02 -3.55454e+02 Constr. rmsd 3.06224e-06 DD step 6803999 vol min/aver 0.334 load imb.: force 11.8% pme mesh/force 1.139 Step Time 6804000 13608.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45410e+03 2.43721e+04 1.78883e+04 1.78109e+02 3.35848e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57711e+04 -2.81778e+03 -2.58312e+05 6.41369e+02 -1.44466e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54488e+04 -8.90176e+04 1.70441e+05 2.96794e+02 -3.09655e+02 Constr. rmsd 3.16093e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6804999 vol min/aver 0.335! load imb.: force 9.4% pme mesh/force 1.146 Step Time 6805000 13610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49938e+03 2.46734e+04 1.80360e+04 2.14011e+02 3.39724e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60136e+04 -2.47330e+03 -2.58656e+05 5.80601e+02 -1.43715e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55935e+04 -8.81217e+04 1.70492e+05 2.97569e+02 -1.55276e+02 Constr. rmsd 2.91984e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6805999 vol min/aver 0.328! load imb.: force 8.7% pme mesh/force 1.139 Step Time 6806000 13612.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63318e+03 2.43269e+04 1.79301e+04 1.71318e+02 3.40884e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59460e+04 -2.15912e+03 -2.58939e+05 6.21745e+02 -1.44060e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55277e+04 -8.85325e+04 1.70398e+05 2.97216e+02 1.32405e+02 Constr. rmsd 3.15470e-06 DD step 6806999 vol min/aver 0.347 load imb.: force 11.2% pme mesh/force 1.180 Step Time 6807000 13614.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61340e+03 2.47646e+04 1.78755e+04 1.80639e+02 3.41809e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60870e+04 -2.22105e+03 -2.59244e+05 5.67649e+02 -1.43958e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52075e+04 -8.87507e+04 1.70511e+05 2.95502e+02 1.68261e+02 Constr. rmsd 3.01261e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6807999 vol min/aver 0.330! load imb.: force 10.5% pme mesh/force 1.189 Step Time 6808000 13616.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36346e+03 2.45125e+04 1.79305e+04 1.95740e+02 3.31426e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59047e+04 -2.84104e+03 -2.58965e+05 5.78955e+02 -1.45006e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57021e+04 -8.93038e+04 1.70531e+05 2.98150e+02 -2.53413e+02 Constr. rmsd 3.09303e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6808999 vol min/aver 0.327! load imb.: force 9.6% pme mesh/force 1.174 Step Time 6809000 13618.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35887e+03 2.41961e+04 1.78067e+04 1.60918e+02 3.34456e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63632e+04 -2.14896e+03 -2.59406e+05 6.19885e+02 -1.44705e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50827e+04 -8.96221e+04 1.70459e+05 2.94834e+02 3.69817e+02 Constr. rmsd 3.07832e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6809999 vol min/aver 0.314! load imb.: force 11.4% pme mesh/force 1.213 Step Time 6810000 13620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64313e+03 2.39317e+04 1.80288e+04 1.92421e+02 3.43431e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61740e+04 -3.00616e+03 -2.58769e+05 6.08398e+02 -1.44762e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56869e+04 -8.90753e+04 1.70549e+05 2.98068e+02 -2.32416e+02 Constr. rmsd 3.02117e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6810999 vol min/aver 0.321! load imb.: force 11.2% pme mesh/force 1.186 Step Time 6811000 13622.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62679e+03 2.45877e+04 1.79761e+04 1.72830e+02 3.39109e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61890e+04 -2.83603e+03 -2.58804e+05 6.26511e+02 -1.44070e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51673e+04 -8.89027e+04 1.70644e+05 2.95287e+02 -3.60063e+02 Constr. rmsd 3.04121e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6811999 vol min/aver 0.296! load imb.: force 9.8% pme mesh/force 1.202 Step Time 6812000 13624.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39799e+03 2.42350e+04 1.80948e+04 1.77766e+02 3.45901e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62433e+04 -3.00200e+03 -2.58049e+05 6.01755e+02 -1.43841e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56923e+04 -8.81490e+04 1.70599e+05 2.98097e+02 -6.53349e+01 Constr. rmsd 3.09005e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6812999 vol min/aver 0.309! load imb.: force 8.7% pme mesh/force 1.182 Step Time 6813000 13626.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37087e+03 2.44964e+04 1.79286e+04 2.01503e+02 3.44093e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62561e+04 -2.40385e+03 -2.59087e+05 5.89025e+02 -1.44207e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54952e+04 -8.87118e+04 1.70918e+05 2.97042e+02 3.34896e+02 Constr. rmsd 3.07152e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6813999 vol min/aver 0.303! load imb.: force 10.1% pme mesh/force 1.168 Step Time 6814000 13628.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46078e+03 2.42833e+04 1.79946e+04 1.52973e+02 3.43787e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62240e+04 -2.14509e+03 -2.60167e+05 5.74060e+02 -1.45185e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52055e+04 -8.99790e+04 1.70974e+05 2.95491e+02 2.69096e+02 Constr. rmsd 3.04327e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 6814999 vol min/aver 0.294! load imb.: force 14.7% pme mesh/force 1.143 Step Time 6815000 13630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43271e+03 2.43209e+04 1.78027e+04 1.76215e+02 3.49774e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63181e+04 -2.89003e+03 -2.59557e+05 5.71915e+02 -1.45327e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47068e+04 -9.06201e+04 1.70954e+05 2.92822e+02 -2.90607e+02 Constr. rmsd 2.91560e-06 DD step 6815999 vol min/aver 0.321 load imb.: force 9.3% pme mesh/force 1.174 Step Time 6816000 13632.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59159e+03 2.42630e+04 1.80732e+04 1.73843e+02 3.32205e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60486e+04 -2.82274e+03 -2.58925e+05 6.02494e+02 -1.44673e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51888e+04 -8.94842e+04 1.71082e+05 2.95402e+02 -2.50350e+02 Constr. rmsd 2.95079e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6816999 vol min/aver 0.336! load imb.: force 11.0% pme mesh/force 1.186 Step Time 6817000 13634.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57719e+03 2.43266e+04 1.80811e+04 1.68835e+02 3.46572e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58270e+04 -2.19439e+03 -2.60180e+05 5.48827e+02 -1.45379e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51319e+04 -9.02474e+04 1.71136e+05 2.95098e+02 -2.52093e+02 Constr. rmsd 2.91943e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 6817999 vol min/aver 0.328! load imb.: force 10.9% pme mesh/force 1.153 Step Time 6818000 13636.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42153e+03 2.42602e+04 1.80467e+04 2.15646e+02 3.46184e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60829e+04 -2.49217e+03 -2.59132e+05 6.39257e+02 -1.44496e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52950e+04 -8.92014e+04 1.71182e+05 2.95971e+02 5.33894e+02 Constr. rmsd 3.02863e-06 DD step 6818999 vol min/aver 0.352 load imb.: force 11.2% pme mesh/force 1.142 Step Time 6819000 13638.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50980e+03 2.44962e+04 1.80078e+04 2.43869e+02 3.39542e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60291e+04 -2.91887e+03 -2.58767e+05 6.14435e+02 -1.44389e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58856e+04 -8.85035e+04 1.71415e+05 2.99132e+02 5.28746e+02 Constr. rmsd 3.10685e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 6819999 vol min/aver 0.338! load imb.: force 9.7% pme mesh/force 1.140 Step Time 6820000 13640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69364e+03 2.41021e+04 1.80102e+04 1.58387e+02 3.32847e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63127e+04 -2.41865e+03 -2.58908e+05 6.19617e+02 -1.44101e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56654e+04 -8.84356e+04 1.71275e+05 2.97953e+02 -4.73099e+02 Constr. rmsd 3.07723e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6820999 vol min/aver 0.323! load imb.: force 9.6% pme mesh/force 1.110 Step Time 6821000 13642.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44123e+03 2.42093e+04 1.79134e+04 1.84562e+02 3.53029e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62211e+04 -2.18375e+03 -2.59351e+05 6.03764e+02 -1.44432e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55651e+04 -8.88665e+04 1.71221e+05 2.97416e+02 6.51372e+02 Constr. rmsd 2.99459e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6821999 vol min/aver 0.327! load imb.: force 13.5% pme mesh/force 1.161 Step Time 6822000 13644.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65159e+03 2.47961e+04 1.80786e+04 1.84709e+02 3.36017e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60882e+04 -2.51604e+03 -2.58248e+05 5.86767e+02 -1.43018e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48223e+04 -8.81955e+04 1.71302e+05 2.93440e+02 -4.54859e+01 Constr. rmsd 2.95233e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6822999 vol min/aver 0.339! load imb.: force 11.7% pme mesh/force 1.111 Step Time 6823000 13646.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53165e+03 2.42861e+04 1.79163e+04 1.85294e+02 3.32823e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59859e+04 -2.41459e+03 -2.58797e+05 6.28569e+02 -1.44349e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52156e+04 -8.91335e+04 1.71200e+05 2.95546e+02 -1.81075e+02 Constr. rmsd 3.06991e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6823999 vol min/aver 0.297! load imb.: force 14.2% pme mesh/force 1.144 Step Time 6824000 13648.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46372e+03 2.41074e+04 1.79820e+04 2.18125e+02 3.59638e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62714e+04 -3.04236e+03 -2.58534e+05 5.99623e+02 -1.44338e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53596e+04 -8.89783e+04 1.71283e+05 2.96316e+02 2.37479e+01 Constr. rmsd 3.13378e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6824999 vol min/aver 0.313! load imb.: force 8.4% pme mesh/force 1.179 Step Time 6825000 13650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38498e+03 2.41858e+04 1.78030e+04 1.60757e+02 3.38744e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64099e+04 -2.76380e+03 -2.59529e+05 5.61696e+02 -1.45399e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48516e+04 -9.05478e+04 1.71356e+05 2.93597e+02 -1.80283e+02 Constr. rmsd 2.99194e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6825999 vol min/aver 0.315! load imb.: force 10.3% pme mesh/force 1.145 Step Time 6826000 13652.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38074e+03 2.44861e+04 1.80917e+04 1.68046e+02 3.45050e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61682e+04 -3.00371e+03 -2.58517e+05 6.35165e+02 -1.44140e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53220e+04 -8.88179e+04 1.71383e+05 2.96115e+02 1.55120e+02 Constr. rmsd 2.98528e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6826999 vol min/aver 0.310! load imb.: force 10.4% pme mesh/force 1.183 Step Time 6827000 13654.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55736e+03 2.43862e+04 1.79339e+04 1.81307e+02 3.46641e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64021e+04 -2.71738e+03 -2.58763e+05 6.01372e+02 -1.43952e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54504e+04 -8.85013e+04 1.71465e+05 2.96802e+02 9.43477e+01 Constr. rmsd 3.05224e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6827999 vol min/aver 0.328! load imb.: force 10.7% pme mesh/force 1.139 Step Time 6828000 13656.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57762e+03 2.47985e+04 1.79279e+04 2.16020e+02 3.55742e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63779e+04 -2.07102e+03 -2.59229e+05 6.17768e+02 -1.43227e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57785e+04 -8.74486e+04 1.71380e+05 2.98559e+02 5.84033e+02 Constr. rmsd 2.93581e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6828999 vol min/aver 0.294! load imb.: force 12.2% pme mesh/force 1.134 Step Time 6829000 13658.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45404e+03 2.46269e+04 1.80880e+04 1.81169e+02 3.40637e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60421e+04 -2.54956e+03 -2.58093e+05 6.64390e+02 -1.43179e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53384e+04 -8.78406e+04 1.71423e+05 2.96203e+02 -1.93986e+02 Constr. rmsd 3.07266e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6829999 vol min/aver 0.281! load imb.: force 10.5% pme mesh/force 1.154 Step Time 6830000 13660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52854e+03 2.43170e+04 1.80002e+04 2.06374e+02 3.32074e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59802e+04 -2.76969e+03 -2.58089e+05 6.48435e+02 -1.43857e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45238e+04 -8.93332e+04 1.71412e+05 2.91842e+02 -6.01648e+01 Constr. rmsd 2.93220e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6830999 vol min/aver 0.288! load imb.: force 11.2% pme mesh/force 1.144 Step Time 6831000 13662.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52696e+03 2.44466e+04 1.78794e+04 2.16050e+02 3.46269e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60296e+04 -2.56359e+03 -2.58575e+05 6.30007e+02 -1.43947e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49369e+04 -8.90099e+04 1.71385e+05 2.94054e+02 -4.81521e+02 Constr. rmsd 2.94535e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6831999 vol min/aver 0.287! load imb.: force 9.6% pme mesh/force 1.156 Step Time 6832000 13664.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41278e+03 2.38845e+04 1.79804e+04 1.92122e+02 3.45325e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61151e+04 -2.37621e+03 -2.59609e+05 6.24314e+02 -1.45323e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46322e+04 -9.06909e+04 1.71609e+05 2.92423e+02 -1.15675e+02 Constr. rmsd 2.97135e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 6832999 vol min/aver 0.311! load imb.: force 9.2% pme mesh/force 1.156 Step Time 6833000 13666.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50597e+03 2.46592e+04 1.80785e+04 2.00926e+02 3.49330e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61914e+04 -2.70664e+03 -2.58403e+05 5.79303e+02 -1.43401e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55934e+04 -8.78078e+04 1.71581e+05 2.97568e+02 1.43564e+02 Constr. rmsd 2.95052e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6833999 vol min/aver 0.306! load imb.: force 9.9% pme mesh/force 1.103 Step Time 6834000 13668.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36021e+03 2.41892e+04 1.77691e+04 1.61327e+02 3.45338e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63454e+04 -2.78868e+03 -2.58708e+05 6.01791e+02 -1.44616e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51137e+04 -8.95022e+04 1.71600e+05 2.95000e+02 1.90275e+02 Constr. rmsd 3.06230e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6834999 vol min/aver 0.293! load imb.: force 11.6% pme mesh/force 1.095 Step Time 6835000 13670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47047e+03 2.45716e+04 1.79233e+04 1.93587e+02 3.44523e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61368e+04 -2.46085e+03 -2.58481e+05 5.84208e+02 -1.43616e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52147e+04 -8.84017e+04 1.71673e+05 2.95541e+02 2.53969e+02 Constr. rmsd 3.11970e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6835999 vol min/aver 0.272! load imb.: force 7.6% pme mesh/force 1.124 Step Time 6836000 13672.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51587e+03 2.40628e+04 1.76712e+04 1.73028e+02 3.51088e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66986e+04 -2.09214e+03 -2.59761e+05 5.78422e+02 -1.44642e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47574e+04 -8.98845e+04 1.71744e+05 2.93093e+02 -2.17512e+02 Constr. rmsd 2.90480e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6836999 vol min/aver 0.280! load imb.: force 9.2% pme mesh/force 1.158 Step Time 6837000 13674.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48499e+03 2.43694e+04 1.79440e+04 2.07748e+02 3.48062e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63679e+04 -2.19235e+03 -2.59835e+05 5.97541e+02 -1.44575e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49012e+04 -8.96736e+04 1.71926e+05 2.93863e+02 5.90321e+01 Constr. rmsd 3.07329e-06 DD step 6837999 vol min/aver 0.293 load imb.: force 9.8% pme mesh/force 1.159 Step Time 6838000 13676.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41116e+03 2.42855e+04 1.80461e+04 1.63989e+02 3.41561e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63527e+04 -2.19231e+03 -2.59486e+05 6.22753e+02 -1.44381e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52586e+04 -8.91220e+04 1.71889e+05 2.95776e+02 2.04530e+02 Constr. rmsd 2.95994e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 6838999 vol min/aver 0.323! load imb.: force 11.9% pme mesh/force 1.143 Step Time 6839000 13678.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48808e+03 2.40162e+04 1.78642e+04 1.85217e+02 3.43738e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62242e+04 -2.75478e+03 -2.58989e+05 5.96424e+02 -1.44932e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57708e+04 -8.91608e+04 1.71827e+05 2.98517e+02 4.39120e+02 Constr. rmsd 3.08186e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6839999 vol min/aver 0.323! load imb.: force 8.8% pme mesh/force 1.158 Step Time 6840000 13680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60631e+03 2.42088e+04 1.78410e+04 2.11774e+02 3.36961e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62968e+04 -3.08714e+03 -2.58410e+05 6.55217e+02 -1.44307e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50637e+04 -8.92437e+04 1.71859e+05 2.94733e+02 -1.69006e+02 Constr. rmsd 2.98682e-06 DD step 6840999 vol min/aver 0.306 load imb.: force 11.9% pme mesh/force 1.110 Step Time 6841000 13682.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49282e+03 2.41631e+04 1.79166e+04 2.23583e+02 3.38172e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62360e+04 -2.31311e+03 -2.58983e+05 6.23768e+02 -1.44259e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58853e+04 -8.83735e+04 1.71985e+05 2.99130e+02 2.03764e+00 Constr. rmsd 3.07016e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6841999 vol min/aver 0.313! load imb.: force 10.0% pme mesh/force 1.129 Step Time 6842000 13684.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53919e+03 2.43374e+04 1.76944e+04 2.10919e+02 3.32782e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62408e+04 -2.26604e+03 -2.59188e+05 6.55125e+02 -1.44449e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47767e+04 -8.96721e+04 1.71902e+05 2.93196e+02 -2.14474e+02 Constr. rmsd 2.93420e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6842999 vol min/aver 0.319! load imb.: force 14.0% pme mesh/force 1.076 Step Time 6843000 13686.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33349e+03 2.42965e+04 1.79012e+04 2.11062e+02 3.47277e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61451e+04 -2.15157e+03 -2.59387e+05 5.88293e+02 -1.44590e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53713e+04 -8.92190e+04 1.72013e+05 2.96379e+02 3.37943e+02 Constr. rmsd 3.13668e-06 DD step 6843999 vol min/aver 0.313 load imb.: force 12.2% pme mesh/force 1.113 Step Time 6844000 13688.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53060e+03 2.44325e+04 1.80307e+04 1.40217e+02 3.47660e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62018e+04 -2.49197e+03 -2.58951e+05 5.67091e+02 -1.44064e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49353e+04 -8.91282e+04 1.72192e+05 2.94045e+02 4.05852e+02 Constr. rmsd 2.99145e-06 DD step 6844999 vol min/aver 0.332 load imb.: force 10.7% pme mesh/force 1.129 Step Time 6845000 13690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52878e+03 2.42192e+04 1.80801e+04 1.91457e+02 3.45719e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62448e+04 -2.85938e+03 -2.58492e+05 6.27155e+02 -1.44003e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54837e+04 -8.85193e+04 1.72244e+05 2.96981e+02 2.16260e+02 Constr. rmsd 2.99788e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6845999 vol min/aver 0.336! load imb.: force 7.1% pme mesh/force 1.098 Step Time 6846000 13692.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49774e+03 2.44818e+04 1.81695e+04 1.76451e+02 3.52969e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62034e+04 -2.26642e+03 -2.58914e+05 6.91290e+02 -1.43431e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57382e+04 -8.76925e+04 1.72168e+05 2.98343e+02 9.60794e+01 Constr. rmsd 2.97297e-06 DD step 6846999 vol min/aver 0.315 load imb.: force 8.5% pme mesh/force 1.102 Step Time 6847000 13694.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57176e+03 2.43213e+04 1.79384e+04 1.83564e+02 3.33854e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65115e+04 -2.40990e+03 -2.59474e+05 5.76286e+02 -1.44443e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56593e+04 -8.87833e+04 1.72150e+05 2.97920e+02 -3.95671e+02 Constr. rmsd 2.99384e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6847999 vol min/aver 0.313! load imb.: force 9.8% pme mesh/force 1.114 Step Time 6848000 13696.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50272e+03 2.44127e+04 1.82514e+04 1.80129e+02 3.47210e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63940e+04 -2.51790e+03 -2.58835e+05 6.35989e+02 -1.43504e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53751e+04 -8.81286e+04 1.72195e+05 2.96400e+02 -9.47732e+01 Constr. rmsd 2.97974e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6848999 vol min/aver 0.300! load imb.: force 12.3% pme mesh/force 1.134 Step Time 6849000 13698.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35043e+03 2.47528e+04 1.80920e+04 1.63576e+02 3.45202e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63622e+04 -2.34850e+03 -2.58523e+05 6.49601e+02 -1.43049e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55427e+04 -8.75063e+04 1.72195e+05 2.97296e+02 1.90892e+02 Constr. rmsd 3.00640e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 6849999 vol min/aver 0.302! load imb.: force 10.5% pme mesh/force 1.117 Step Time 6850000 13700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50036e+03 2.42500e+04 1.79591e+04 1.81774e+02 3.42190e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61993e+04 -1.70362e+03 -2.59538e+05 6.46067e+02 -1.44083e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60258e+04 -8.80577e+04 1.72149e+05 2.99882e+02 3.87734e+02 Constr. rmsd 3.10904e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6850999 vol min/aver 0.330! load imb.: force 10.3% pme mesh/force 1.135 Step Time 6851000 13702.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53289e+03 2.39670e+04 1.79247e+04 1.59240e+02 3.36680e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61130e+04 -2.58855e+03 -2.58396e+05 5.86596e+02 -1.44334e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55675e+04 -8.87665e+04 1.72032e+05 2.97429e+02 -2.72628e+02 Constr. rmsd 2.92799e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 6851999 vol min/aver 0.324! load imb.: force 11.5% pme mesh/force 1.116 Step Time 6852000 13704.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59830e+03 2.42287e+04 1.78822e+04 1.73676e+02 3.37196e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63240e+04 -2.69763e+03 -2.58888e+05 6.10774e+02 -1.44396e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51087e+04 -8.92873e+04 1.72170e+05 2.94974e+02 -1.37459e+02 Constr. rmsd 2.87114e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 6852999 vol min/aver 0.335! load imb.: force 9.8% pme mesh/force 1.125 Step Time 6853000 13706.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51599e+03 2.45919e+04 1.79388e+04 2.03707e+02 3.45436e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59314e+04 -2.53238e+03 -2.58520e+05 6.09016e+02 -1.43807e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55666e+04 -8.82408e+04 1.72334e+05 2.97424e+02 -2.12405e+02 Constr. rmsd 2.94963e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6853999 vol min/aver 0.320! load imb.: force 10.3% pme mesh/force 1.113 Step Time 6854000 13708.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68066e+03 2.46791e+04 1.78094e+04 1.88040e+02 3.32234e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59649e+04 -1.98782e+03 -2.58923e+05 5.96043e+02 -1.43670e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58142e+04 -8.78560e+04 1.72327e+05 2.98750e+02 -8.98979e+01 Constr. rmsd 3.09908e-06 DD step 6854999 vol min/aver 0.326 load imb.: force 11.0% pme mesh/force 1.117 Step Time 6855000 13710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43085e+03 2.39322e+04 1.79606e+04 1.40025e+02 3.34339e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60716e+04 -1.92757e+03 -2.59102e+05 6.28013e+02 -1.44522e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48914e+04 -8.96310e+04 1.72321e+05 2.93810e+02 -5.91690e+01 Constr. rmsd 2.92128e-06 DD step 6855999 vol min/aver 0.326 load imb.: force 9.5% pme mesh/force 1.122 Step Time 6856000 13712.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50861e+03 2.43167e+04 1.79658e+04 2.08483e+02 3.48577e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60886e+04 -2.42501e+03 -2.58780e+05 6.00805e+02 -1.44030e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52773e+04 -8.87530e+04 1.72321e+05 2.95876e+02 -3.84866e+02 Constr. rmsd 2.88632e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6856999 vol min/aver 0.326! load imb.: force 8.6% pme mesh/force 1.152 Step Time 6857000 13714.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45219e+03 2.42201e+04 1.79374e+04 1.68129e+02 3.37323e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62379e+04 -2.69375e+03 -2.58138e+05 6.14325e+02 -1.43829e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41400e+04 -8.96885e+04 1.72310e+05 2.89789e+02 -5.18877e+02 Constr. rmsd 2.86829e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6857999 vol min/aver 0.337! load imb.: force 11.5% pme mesh/force 1.112 Step Time 6858000 13716.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54488e+03 2.46097e+04 1.80918e+04 1.95353e+02 3.45892e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59166e+04 -1.69899e+03 -2.59790e+05 6.06521e+02 -1.44065e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47647e+04 -8.93006e+04 1.72397e+05 2.93132e+02 -9.31025e+01 Constr. rmsd 2.83936e-06 DD step 6858999 vol min/aver 0.329 load imb.: force 13.1% pme mesh/force 1.089 Step Time 6859000 13718.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53757e+03 2.45787e+04 1.80609e+04 1.64170e+02 3.40243e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57839e+04 -2.59696e+03 -2.58575e+05 6.48219e+02 -1.43997e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52723e+04 -8.87242e+04 1.72459e+05 2.95849e+02 1.11489e+02 Constr. rmsd 3.04777e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6859999 vol min/aver 0.323! load imb.: force 9.4% pme mesh/force 1.105 Step Time 6860000 13720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40279e+03 2.44117e+04 1.78708e+04 2.11422e+02 3.46783e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58554e+04 -2.72677e+03 -2.58658e+05 6.32405e+02 -1.44532e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51699e+04 -8.93624e+04 1.72456e+05 2.95301e+02 -1.48243e+02 Constr. rmsd 3.00728e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6860999 vol min/aver 0.323! load imb.: force 8.8% pme mesh/force 1.112 Step Time 6861000 13722.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46576e+03 2.42290e+04 1.79259e+04 2.03968e+02 3.51629e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60163e+04 -2.71740e+03 -2.59160e+05 5.87555e+02 -1.44933e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53160e+04 -8.96166e+04 1.72637e+05 2.96083e+02 3.55311e+02 Constr. rmsd 2.97029e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6861999 vol min/aver 0.307! load imb.: force 10.3% pme mesh/force 1.119 Step Time 6862000 13724.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50669e+03 2.41240e+04 1.78339e+04 1.52153e+02 3.41673e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59369e+04 -2.12170e+03 -2.59284e+05 6.46052e+02 -1.44789e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51431e+04 -8.96462e+04 1.72612e+05 2.95158e+02 2.15710e+02 Constr. rmsd 2.94526e-06 DD step 6862999 vol min/aver 0.321 load imb.: force 8.5% pme mesh/force 1.093 Step Time 6863000 13726.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.73318e+03 2.42993e+04 1.80028e+04 1.91044e+02 3.30738e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58264e+04 -2.67751e+03 -2.58568e+05 6.37195e+02 -1.44248e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52875e+04 -8.89602e+04 1.72682e+05 2.95931e+02 -6.35525e+02 Constr. rmsd 3.01256e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6863999 vol min/aver 0.302! load imb.: force 10.7% pme mesh/force 1.040 Step Time 6864000 13728.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49317e+03 2.42143e+04 1.80767e+04 2.13811e+02 3.43818e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59362e+04 -2.22847e+03 -2.58654e+05 6.34659e+02 -1.43876e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59373e+04 -8.79385e+04 1.72483e+05 2.99409e+02 1.51630e+01 Constr. rmsd 3.05761e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 6864999 vol min/aver 0.312! load imb.: force 8.5% pme mesh/force 1.087 Step Time 6865000 13730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44318e+03 2.47207e+04 1.79776e+04 2.08047e+02 3.49672e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62012e+04 -2.52961e+03 -2.58511e+05 6.47867e+02 -1.43345e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52976e+04 -8.80473e+04 1.72617e+05 2.95984e+02 4.44749e+02 Constr. rmsd 3.06804e-06 DD step 6865999 vol min/aver 0.323 load imb.: force 11.3% pme mesh/force 1.130 Step Time 6866000 13732.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56024e+03 2.45757e+04 1.81968e+04 2.02714e+02 3.51156e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59385e+04 -2.80842e+03 -2.57880e+05 6.15152e+02 -1.43088e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56886e+04 -8.73993e+04 1.72721e+05 2.98077e+02 1.69363e+02 Constr. rmsd 2.97638e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6866999 vol min/aver 0.326! load imb.: force 10.1% pme mesh/force 1.128 Step Time 6867000 13734.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48917e+03 2.42875e+04 1.80741e+04 1.91118e+02 3.37675e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61107e+04 -2.19523e+03 -2.58399e+05 6.36374e+02 -1.43428e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60206e+04 -8.74076e+04 1.72634e+05 2.99855e+02 -1.24969e+02 Constr. rmsd 3.11377e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6867999 vol min/aver 0.306! load imb.: force 11.6% pme mesh/force 1.077 Step Time 6868000 13736.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48380e+03 2.44537e+04 1.80024e+04 1.78992e+02 3.41053e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59640e+04 -2.49541e+03 -2.57280e+05 6.46993e+02 -1.42634e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63793e+04 -8.62552e+04 1.72673e+05 3.01775e+02 -4.03565e+02 Constr. rmsd 3.10217e-06 DD step 6868999 vol min/aver 0.307 load imb.: force 10.4% pme mesh/force 1.119 Step Time 6869000 13738.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65598e+03 2.45715e+04 1.80707e+04 2.11075e+02 3.45073e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60856e+04 -2.72320e+03 -2.58177e+05 6.24200e+02 -1.43230e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56149e+04 -8.76151e+04 1.72747e+05 2.97683e+02 5.79063e+01 Constr. rmsd 3.05743e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6869999 vol min/aver 0.321! load imb.: force 9.1% pme mesh/force 1.092 Step Time 6870000 13740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54579e+03 2.43806e+04 1.82125e+04 1.88808e+02 3.40564e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59704e+04 -2.49369e+03 -2.58724e+05 6.34694e+02 -1.43879e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55392e+04 -8.83400e+04 1.72974e+05 2.97278e+02 8.53821e+01 Constr. rmsd 3.13621e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6870999 vol min/aver 0.311! load imb.: force 9.8% pme mesh/force 1.096 Step Time 6871000 13742.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40252e+03 2.45110e+04 1.78600e+04 1.79513e+02 3.37915e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60458e+04 -2.50086e+03 -2.58996e+05 6.49342e+02 -1.44469e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58304e+04 -8.86388e+04 1.73107e+05 2.98837e+02 -3.23644e+02 Constr. rmsd 3.08428e-06 DD step 6871999 vol min/aver 0.299 load imb.: force 11.4% pme mesh/force 1.092 Step Time 6872000 13744.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42633e+03 2.41857e+04 1.80829e+04 1.62289e+02 3.50273e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59508e+04 -2.62958e+03 -2.58693e+05 6.01249e+02 -1.44411e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47881e+04 -8.96227e+04 1.73240e+05 2.93257e+02 2.74301e+02 Constr. rmsd 2.98539e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6872999 vol min/aver 0.287! load imb.: force 11.3% pme mesh/force 1.089 Step Time 6873000 13746.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48052e+03 2.45328e+04 1.79325e+04 1.53683e+02 3.42267e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58175e+04 -2.42288e+03 -2.58921e+05 5.72737e+02 -1.44431e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49962e+04 -8.94349e+04 1.73281e+05 2.94371e+02 6.08125e+01 Constr. rmsd 3.01146e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 6873999 vol min/aver 0.307! load imb.: force 10.2% pme mesh/force 1.111 Step Time 6874000 13748.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56322e+03 2.42669e+04 1.79638e+04 1.71587e+02 3.40424e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61148e+04 -2.71734e+03 -2.58701e+05 6.08627e+02 -1.44325e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48235e+04 -8.95017e+04 1.73309e+05 2.93447e+02 -8.70298e+01 Constr. rmsd 3.01991e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6874999 vol min/aver 0.297! load imb.: force 10.6% pme mesh/force 1.105 Step Time 6875000 13750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55200e+03 2.39396e+04 1.79754e+04 2.07601e+02 3.49538e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59849e+04 -2.39697e+03 -2.59088e+05 5.60006e+02 -1.44770e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45846e+04 -9.01850e+04 1.73416e+05 2.92168e+02 2.91562e+02 Constr. rmsd 3.01449e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6875999 vol min/aver 0.276! load imb.: force 11.9% pme mesh/force 1.077 Step Time 6876000 13752.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44848e+03 2.46307e+04 1.77865e+04 1.69793e+02 3.37955e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61621e+04 -2.82895e+03 -2.59173e+05 6.22698e+02 -1.44802e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53219e+04 -8.94799e+04 1.73362e+05 2.96115e+02 -1.45758e+02 Constr. rmsd 3.06593e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 6876999 vol min/aver 0.299! load imb.: force 13.2% pme mesh/force 1.132 Step Time 6877000 13754.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38647e+03 2.41498e+04 1.80670e+04 1.79153e+02 3.41822e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61930e+04 -2.63777e+03 -2.59213e+05 6.19023e+02 -1.44838e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56793e+04 -8.91588e+04 1.73284e+05 2.98028e+02 4.52555e+01 Constr. rmsd 2.97083e-06 DD step 6877999 vol min/aver 0.285 load imb.: force 10.9% pme mesh/force 1.192 Step Time 6878000 13756.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59939e+03 2.45189e+04 1.77903e+04 1.90448e+02 3.33965e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61001e+04 -3.23134e+03 -2.57649e+05 6.27564e+02 -1.43714e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49954e+04 -8.87187e+04 1.73286e+05 2.94367e+02 -8.40180e+02 Constr. rmsd 3.06836e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6878999 vol min/aver 0.268! load imb.: force 12.3% pme mesh/force 1.175 Step Time 6879000 13758.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60722e+03 2.46685e+04 1.78670e+04 2.03518e+02 3.40088e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61050e+04 -2.52784e+03 -2.58189e+05 5.96628e+02 -1.43268e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51415e+04 -8.81267e+04 1.73259e+05 2.95149e+02 -4.27418e-01 Constr. rmsd 3.05801e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6879999 vol min/aver 0.294! load imb.: force 11.0% pme mesh/force 1.112 Step Time 6880000 13760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58961e+03 2.46792e+04 1.79461e+04 1.90202e+02 3.45501e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59417e+04 -2.67015e+03 -2.57970e+05 5.68833e+02 -1.43270e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55189e+04 -8.77510e+04 1.73345e+05 2.97169e+02 1.74648e+02 Constr. rmsd 3.10758e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6880999 vol min/aver 0.316! load imb.: force 10.5% pme mesh/force 1.159 Step Time 6881000 13762.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61328e+03 2.43663e+04 1.79569e+04 1.88259e+02 3.46608e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60497e+04 -2.12704e+03 -2.58253e+05 6.65954e+02 -1.43073e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53807e+04 -8.76924e+04 1.73251e+05 2.96430e+02 -4.19424e+02 Constr. rmsd 3.04764e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6881999 vol min/aver 0.305! load imb.: force 9.7% pme mesh/force 1.159 Step Time 6882000 13764.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50989e+03 2.41875e+04 1.79088e+04 1.62659e+02 3.46701e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59986e+04 -3.00962e+03 -2.57376e+05 6.30821e+02 -1.43520e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52987e+04 -8.82212e+04 1.73287e+05 2.95990e+02 -3.28142e+02 Constr. rmsd 3.11267e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 6882999 vol min/aver 0.292! load imb.: force 11.9% pme mesh/force 1.094 Step Time 6883000 13766.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44377e+03 2.44591e+04 1.78930e+04 2.18824e+02 3.40559e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58596e+04 -2.71828e+03 -2.57850e+05 5.86831e+02 -1.43702e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60781e+04 -8.76237e+04 1.73501e+05 3.00162e+02 -2.54322e+02 Constr. rmsd 3.03200e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6883999 vol min/aver 0.302! load imb.: force 11.8% pme mesh/force 1.085 Step Time 6884000 13768.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.75112e+03 2.41225e+04 1.76231e+04 1.74765e+02 3.50239e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59154e+04 -2.19256e+03 -2.58839e+05 6.13312e+02 -1.44329e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54412e+04 -8.88877e+04 1.73496e+05 2.96753e+02 -2.09416e+02 Constr. rmsd 3.02976e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6884999 vol min/aver 0.290! load imb.: force 8.8% pme mesh/force 1.102 Step Time 6885000 13770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57881e+03 2.46661e+04 1.78822e+04 2.00530e+02 3.35943e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60242e+04 -2.48152e+03 -2.59277e+05 5.95880e+02 -1.44451e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47611e+04 -8.96903e+04 1.73555e+05 2.93113e+02 -5.26442e+02 Constr. rmsd 3.00733e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6885999 vol min/aver 0.303! load imb.: force 10.3% pme mesh/force 1.113 Step Time 6886000 13772.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36512e+03 2.43885e+04 1.79598e+04 1.87790e+02 3.39621e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59363e+04 -2.28893e+03 -2.58920e+05 6.30082e+02 -1.44345e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51067e+04 -8.92383e+04 1.73719e+05 2.94963e+02 -3.75107e+01 Constr. rmsd 2.97709e-06 DD step 6886999 vol min/aver 0.300 load imb.: force 10.4% pme mesh/force 1.103 Step Time 6887000 13774.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49272e+03 2.41232e+04 1.80062e+04 1.74196e+02 3.52788e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59577e+04 -2.72761e+03 -2.58766e+05 6.32673e+02 -1.44579e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55667e+04 -8.90123e+04 1.73839e+05 2.97425e+02 6.26656e+01 Constr. rmsd 2.88315e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6887999 vol min/aver 0.296! load imb.: force 7.9% pme mesh/force 1.098 Step Time 6888000 13776.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57906e+03 2.44055e+04 1.79339e+04 1.89385e+02 3.41792e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59446e+04 -3.10335e+03 -2.57608e+05 6.05982e+02 -1.43635e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51723e+04 -8.84629e+04 1.73761e+05 2.95314e+02 -2.18012e+02 Constr. rmsd 3.18232e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6888999 vol min/aver 0.281! load imb.: force 10.2% pme mesh/force 1.109 Step Time 6889000 13778.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45666e+03 2.44209e+04 1.78754e+04 1.79592e+02 3.48061e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61748e+04 -2.58347e+03 -2.59146e+05 6.06233e+02 -1.44535e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56310e+04 -8.89037e+04 1.73899e+05 2.97769e+02 9.97182e+01 Constr. rmsd 2.87029e-06 DD step 6889999 vol min/aver 0.281 load imb.: force 10.7% pme mesh/force 1.133 Step Time 6890000 13780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49375e+03 2.44168e+04 1.79652e+04 1.65512e+02 3.41724e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59311e+04 -2.37671e+03 -2.58229e+05 6.28928e+02 -1.43587e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50494e+04 -8.85374e+04 1.73838e+05 2.94656e+02 -2.32880e+02 Constr. rmsd 3.03679e-06 DD step 6890999 vol min/aver 0.263 load imb.: force 10.3% pme mesh/force 1.162 Step Time 6891000 13782.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50777e+03 2.45360e+04 1.79330e+04 2.02720e+02 3.44263e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61945e+04 -2.02024e+03 -2.59022e+05 6.24262e+02 -1.43601e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53388e+04 -8.82625e+04 1.73852e+05 2.96205e+02 2.39681e+02 Constr. rmsd 2.98644e-06 DD step 6891999 vol min/aver 0.286 load imb.: force 7.8% pme mesh/force 1.120 Step Time 6892000 13784.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46268e+03 2.42011e+04 1.79790e+04 1.99048e+02 3.51785e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60054e+04 -2.35607e+03 -2.58697e+05 5.63914e+02 -1.44125e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58340e+04 -8.82905e+04 1.73856e+05 2.98856e+02 1.42119e+01 Constr. rmsd 3.18009e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6892999 vol min/aver 0.287! load imb.: force 14.4% pme mesh/force 1.141 Step Time 6893000 13786.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55005e+03 2.45185e+04 1.77855e+04 1.88009e+02 3.45740e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63853e+04 -1.36411e+03 -2.59861e+05 6.45865e+02 -1.43695e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56164e+04 -8.80782e+04 1.73731e+05 2.97691e+02 5.18263e+02 Constr. rmsd 2.96653e-06 DD step 6893999 vol min/aver 0.294 load imb.: force 8.8% pme mesh/force 1.114 Step Time 6894000 13788.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53323e+03 2.49204e+04 1.79484e+04 1.94997e+02 3.41573e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63733e+04 -2.26728e+03 -2.59042e+05 6.26395e+02 -1.43296e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58297e+04 -8.74666e+04 1.73774e+05 2.98832e+02 3.53341e+02 Constr. rmsd 2.95656e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 6894999 vol min/aver 0.302! load imb.: force 12.3% pme mesh/force 1.192 Step Time 6895000 13790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56306e+03 2.40256e+04 1.79461e+04 1.61681e+02 3.44162e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59995e+04 -2.65795e+03 -2.58379e+05 5.95200e+02 -1.44304e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51081e+04 -8.91962e+04 1.73713e+05 2.94970e+02 2.17326e+01 Constr. rmsd 2.99764e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6895999 vol min/aver 0.315! load imb.: force 10.8% pme mesh/force 1.112 Step Time 6896000 13792.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56727e+03 2.41208e+04 1.78835e+04 1.62850e+02 3.37462e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61454e+04 -2.76003e+03 -2.58751e+05 6.15770e+02 -1.44641e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51770e+04 -8.94642e+04 1.73918e+05 2.95339e+02 -3.78137e+02 Constr. rmsd 3.12253e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6896999 vol min/aver 0.307! load imb.: force 9.4% pme mesh/force 1.134 Step Time 6897000 13794.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47632e+03 2.41793e+04 1.77614e+04 1.90938e+02 3.53594e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60773e+04 -2.75764e+03 -2.58617e+05 6.39075e+02 -1.44514e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51024e+04 -8.94118e+04 1.73851e+05 2.94940e+02 1.40314e+02 Constr. rmsd 2.97135e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6897999 vol min/aver 0.310! load imb.: force 11.0% pme mesh/force 1.129 Step Time 6898000 13796.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45282e+03 2.43982e+04 1.80162e+04 1.90232e+02 3.41009e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60645e+04 -2.04613e+03 -2.59780e+05 6.31387e+02 -1.44663e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55497e+04 -8.91128e+04 1.74018e+05 2.97334e+02 3.54739e+01 Constr. rmsd 2.94459e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 6898999 vol min/aver 0.295! load imb.: force 9.4% pme mesh/force 1.117 Step Time 6899000 13798.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62844e+03 2.46017e+04 1.79226e+04 1.75502e+02 3.43173e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62609e+04 -1.94290e+03 -2.58962e+05 6.09013e+02 -1.43275e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55119e+04 -8.77629e+04 1.74063e+05 2.97131e+02 -1.17885e+02 Constr. rmsd 3.01975e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6899999 vol min/aver 0.285! load imb.: force 13.7% pme mesh/force 1.140 Step Time 6900000 13800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40462e+03 2.42797e+04 1.79077e+04 1.63878e+02 3.39514e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60879e+04 -2.97302e+03 -2.58035e+05 6.15191e+02 -1.44154e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51207e+04 -8.90328e+04 1.74120e+05 2.95038e+02 -1.61407e-01 Constr. rmsd 3.00963e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 6900999 vol min/aver 0.308! load imb.: force 10.0% pme mesh/force 1.109 Step Time 6901000 13802.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38560e+03 2.44770e+04 1.79945e+04 1.79030e+02 3.53274e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62392e+04 -2.26652e+03 -2.59361e+05 6.54137e+02 -1.44166e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55474e+04 -8.86181e+04 1.74283e+05 2.97322e+02 3.87207e+02 Constr. rmsd 3.06325e-06 DD step 6901999 vol min/aver 0.286 load imb.: force 9.5% pme mesh/force 1.085 Step Time 6902000 13804.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61241e+03 2.46458e+04 1.78619e+04 2.06184e+02 3.46470e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62358e+04 -2.34804e+03 -2.58953e+05 6.25796e+02 -1.43649e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59652e+04 -8.76834e+04 1.74252e+05 2.99558e+02 -4.01354e+02 Constr. rmsd 3.06607e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6902999 vol min/aver 0.295! load imb.: force 11.8% pme mesh/force 1.084 Step Time 6903000 13806.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40638e+03 2.42993e+04 1.77739e+04 1.63376e+02 3.37537e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61527e+04 -2.23177e+03 -2.59610e+05 6.47924e+02 -1.45023e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57114e+04 -8.93111e+04 1.74225e+05 2.98200e+02 -1.61388e+02 Constr. rmsd 3.08031e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 6903999 vol min/aver 0.307! load imb.: force 9.4% pme mesh/force 1.064 Step Time 6904000 13808.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52267e+03 2.43520e+04 1.79862e+04 2.08400e+02 3.40826e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60446e+04 -2.39042e+03 -2.59053e+05 6.16568e+02 -1.44305e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55856e+04 -8.87192e+04 1.74376e+05 2.97526e+02 1.14484e+02 Constr. rmsd 2.98253e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6904999 vol min/aver 0.290! load imb.: force 10.1% pme mesh/force 1.132 Step Time 6905000 13810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61649e+03 2.42691e+04 1.78103e+04 1.81345e+02 3.41705e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62966e+04 -2.75286e+03 -2.59129e+05 6.37323e+02 -1.44654e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49955e+04 -8.96581e+04 1.74427e+05 2.94367e+02 -4.03803e+01 Constr. rmsd 3.02856e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6905999 vol min/aver 0.288! load imb.: force 9.4% pme mesh/force 1.066 Step Time 6906000 13812.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54437e+03 2.42633e+04 1.78232e+04 1.94850e+02 3.42288e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63026e+04 -2.28292e+03 -2.59460e+05 5.61946e+02 -1.44630e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63977e+04 -8.82320e+04 1.74416e+05 3.01873e+02 5.53195e+01 Constr. rmsd 2.95412e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6906999 vol min/aver 0.293! load imb.: force 11.9% pme mesh/force 1.110 Step Time 6907000 13814.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70861e+03 2.40681e+04 1.78002e+04 1.75953e+02 3.46876e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63995e+04 -1.75338e+03 -2.60178e+05 6.19525e+02 -1.44691e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55879e+04 -8.91029e+04 1.74495e+05 2.97538e+02 -7.89193e+01 Constr. rmsd 2.96910e-06 DD step 6907999 vol min/aver 0.296 load imb.: force 11.8% pme mesh/force 1.135 Step Time 6908000 13816.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65016e+03 2.47169e+04 1.78895e+04 2.04071e+02 3.42984e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61085e+04 -2.22461e+03 -2.58726e+05 6.08861e+02 -1.43343e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45423e+04 -8.88003e+04 1.74548e+05 2.91942e+02 -7.88163e+01 Constr. rmsd 2.84518e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6908999 vol min/aver 0.289! load imb.: force 8.8% pme mesh/force 1.129 Step Time 6909000 13818.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57613e+03 2.43245e+04 1.79435e+04 1.92192e+02 3.43677e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63669e+04 -2.75652e+03 -2.59058e+05 6.55740e+02 -1.44319e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49479e+04 -8.93713e+04 1.74583e+05 2.94113e+02 -1.45022e+02 Constr. rmsd 2.97470e-06 DD step 6909999 vol min/aver 0.279 load imb.: force 17.8% pme mesh/force 0.942 Step Time 6910000 13820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47887e+03 2.44769e+04 1.78652e+04 1.67950e+02 3.49996e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63046e+04 -2.16572e+03 -2.59349e+05 5.97793e+02 -1.44123e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.68285e+04 -8.72950e+04 1.74664e+05 3.04179e+02 5.57894e+02 Constr. rmsd 3.11302e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6910999 vol min/aver 0.277! load imb.: force 10.5% pme mesh/force 1.071 Step Time 6911000 13822.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61900e+03 2.46795e+04 1.79164e+04 1.83670e+02 3.47150e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62628e+04 -2.47078e+03 -2.59375e+05 6.29630e+02 -1.44083e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62812e+04 -8.78019e+04 1.74799e+05 3.01250e+02 2.90888e+02 Constr. rmsd 3.10017e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6911999 vol min/aver 0.266! load imb.: force 9.2% pme mesh/force 1.102 Step Time 6912000 13824.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54939e+03 2.45850e+04 1.80716e+04 2.13272e+02 3.48364e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62545e+04 -2.82837e+03 -2.58746e+05 6.17135e+02 -1.43799e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59259e+04 -8.78734e+04 1.74690e+05 2.99348e+02 2.86035e+02 Constr. rmsd 3.04767e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6912999 vol min/aver 0.267! load imb.: force 10.6% pme mesh/force 1.088 Step Time 6913000 13826.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.73748e+03 2.41514e+04 1.78369e+04 2.28295e+02 3.35025e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60343e+04 -2.32683e+03 -2.59365e+05 5.99988e+02 -1.44753e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59139e+04 -8.88392e+04 1.74612e+05 2.99284e+02 -2.68391e+02 Constr. rmsd 2.98239e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6913999 vol min/aver 0.277! load imb.: force 11.5% pme mesh/force 1.132 Step Time 6914000 13828.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44774e+03 2.43185e+04 1.79254e+04 1.85293e+02 3.38160e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59336e+04 -2.21697e+03 -2.58827e+05 6.34158e+02 -1.44218e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53465e+04 -8.88714e+04 1.74650e+05 2.96246e+02 2.61562e+02 Constr. rmsd 2.94179e-06 DD step 6914999 vol min/aver 0.276 load imb.: force 10.4% pme mesh/force 1.104 Step Time 6915000 13830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34196e+03 2.43889e+04 1.77121e+04 2.11499e+02 3.48173e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61299e+04 -2.32545e+03 -2.58787e+05 6.64624e+02 -1.44182e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58311e+04 -8.83504e+04 1.74706e+05 2.98840e+02 -5.55350e+01 Constr. rmsd 3.01016e-06 DD step 6915999 vol min/aver 0.267 load imb.: force 9.9% pme mesh/force 1.119 Step Time 6916000 13832.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41917e+03 2.43746e+04 1.78061e+04 1.70967e+02 3.45560e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63198e+04 -2.98837e+03 -2.58547e+05 6.19169e+02 -1.44370e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53007e+04 -8.90698e+04 1.74749e+05 2.96001e+02 -2.81296e+02 Constr. rmsd 3.11171e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6916999 vol min/aver 0.268! load imb.: force 12.9% pme mesh/force 1.108 Step Time 6917000 13834.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42442e+03 2.43839e+04 1.79818e+04 1.84897e+02 3.34490e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59448e+04 -2.61399e+03 -2.58827e+05 6.44524e+02 -1.44531e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54608e+04 -8.90705e+04 1.74882e+05 2.96858e+02 2.54414e+02 Constr. rmsd 2.98284e-06 DD step 6917999 vol min/aver 0.271 load imb.: force 12.0% pme mesh/force 1.138 Step Time 6918000 13836.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61458e+03 2.42033e+04 1.79214e+04 2.10641e+02 3.42297e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60875e+04 -2.38843e+03 -2.59065e+05 6.31780e+02 -1.44361e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51557e+04 -8.92056e+04 1.74878e+05 2.95225e+02 1.62389e+01 Constr. rmsd 2.92629e-06 DD step 6918999 vol min/aver 0.279 load imb.: force 9.5% pme mesh/force 1.111 Step Time 6919000 13838.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28306e+03 2.41186e+04 1.79526e+04 2.05322e+02 3.39439e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60945e+04 -2.25457e+03 -2.59533e+05 6.24309e+02 -1.45115e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50002e+04 -9.01150e+04 1.74803e+05 2.94393e+02 2.86560e+01 Constr. rmsd 2.96513e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6919999 vol min/aver 0.272! load imb.: force 9.6% pme mesh/force 1.117 Step Time 6920000 13840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47960e+03 2.43189e+04 1.80396e+04 1.87143e+02 3.42476e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60597e+04 -2.28109e+03 -2.59289e+05 6.43838e+02 -1.44416e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50169e+04 -8.93994e+04 1.74919e+05 2.94482e+02 1.89765e+02 Constr. rmsd 2.92651e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6920999 vol min/aver 0.280! load imb.: force 15.3% pme mesh/force 1.080 Step Time 6921000 13842.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44630e+03 2.44302e+04 1.80434e+04 2.15767e+02 3.32657e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60313e+04 -3.06257e+03 -2.58228e+05 5.99516e+02 -1.44197e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50449e+04 -8.91524e+04 1.74965e+05 2.94632e+02 -5.36205e+02 Constr. rmsd 3.12884e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6921999 vol min/aver 0.291! load imb.: force 10.0% pme mesh/force 1.114 Step Time 6922000 13844.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36354e+03 2.45514e+04 1.80124e+04 1.87277e+02 3.49141e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60278e+04 -2.92599e+03 -2.58361e+05 6.14350e+02 -1.44039e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50383e+04 -8.90006e+04 1.75098e+05 2.94597e+02 -2.20626e+02 Constr. rmsd 2.92596e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 6922999 vol min/aver 0.311! load imb.: force 12.7% pme mesh/force 1.052 Step Time 6923000 13846.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46453e+03 2.43808e+04 1.79393e+04 1.90564e+02 3.41990e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61330e+04 -2.52666e+03 -2.57803e+05 6.65064e+02 -1.43136e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56426e+04 -8.74936e+04 1.75007e+05 2.97831e+02 9.15899e+01 Constr. rmsd 3.14045e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6923999 vol min/aver 0.286! load imb.: force 10.5% pme mesh/force 1.057 Step Time 6924000 13848.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36820e+03 2.44713e+04 1.79891e+04 1.95576e+02 3.53716e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62156e+04 -2.64870e+03 -2.58634e+05 6.40959e+02 -1.43864e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54542e+04 -8.84101e+04 1.75031e+05 2.96823e+02 3.62528e+01 Constr. rmsd 3.07365e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6924999 vol min/aver 0.305! load imb.: force 9.2% pme mesh/force 1.098 Step Time 6925000 13850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49672e+03 2.37458e+04 1.79920e+04 1.65070e+02 3.53817e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65040e+04 -2.03095e+03 -2.59523e+05 6.28305e+02 -1.44484e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54669e+04 -8.90168e+04 1.75000e+05 2.96891e+02 -1.20250e+02 Constr. rmsd 2.94251e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6925999 vol min/aver 0.323! load imb.: force 10.0% pme mesh/force 1.122 Step Time 6926000 13852.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58974e+03 2.48420e+04 1.79827e+04 2.20280e+02 3.53911e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63484e+04 -2.56051e+03 -2.58703e+05 6.27664e+02 -1.43114e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44891e+04 -8.86249e+04 1.75134e+05 2.91657e+02 -4.49951e+02 Constr. rmsd 2.90448e-06 DD step 6926999 vol min/aver 0.307 load imb.: force 9.9% pme mesh/force 1.090 Step Time 6927000 13854.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.73692e+03 2.46897e+04 1.80142e+04 1.78983e+02 3.40497e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62300e+04 -2.35126e+03 -2.58996e+05 6.65936e+02 -1.43427e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53574e+04 -8.80696e+04 1.75183e+05 2.96305e+02 -4.45743e+02 Constr. rmsd 2.94965e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6927999 vol min/aver 0.295! load imb.: force 10.1% pme mesh/force 1.180 Step Time 6928000 13856.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49219e+03 2.43469e+04 1.79377e+04 1.74696e+02 3.36981e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64142e+04 -2.05432e+03 -2.59144e+05 6.67859e+02 -1.43795e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52167e+04 -8.85781e+04 1.75168e+05 2.95552e+02 -4.00433e+02 Constr. rmsd 2.94267e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6928999 vol min/aver 0.294! load imb.: force 9.9% pme mesh/force 1.170 Step Time 6929000 13858.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63557e+03 2.46900e+04 1.80946e+04 1.64304e+02 3.44246e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63595e+04 -2.32259e+03 -2.59264e+05 6.24482e+02 -1.43576e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58970e+04 -8.76792e+04 1.75238e+05 2.99193e+02 -5.92661e+02 Constr. rmsd 2.97786e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6929999 vol min/aver 0.301! load imb.: force 10.9% pme mesh/force 1.112 Step Time 6930000 13860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44864e+03 2.45483e+04 1.80562e+04 1.87850e+02 3.48613e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63536e+04 -2.24375e+03 -2.58746e+05 6.53336e+02 -1.43256e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56836e+04 -8.75724e+04 1.75227e+05 2.98051e+02 2.39255e+02 Constr. rmsd 3.06846e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6930999 vol min/aver 0.287! load imb.: force 9.3% pme mesh/force 1.114 Step Time 6931000 13862.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36256e+03 2.38104e+04 1.79793e+04 1.87287e+02 3.49028e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60041e+04 -1.75602e+03 -2.59247e+05 6.66188e+02 -1.44503e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55990e+04 -8.89037e+04 1.75137e+05 2.97598e+02 1.35870e+02 Constr. rmsd 3.05217e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6931999 vol min/aver 0.292! load imb.: force 11.2% pme mesh/force 1.119 Step Time 6932000 13864.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61172e+03 2.43214e+04 1.78986e+04 1.66995e+02 3.43884e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61944e+04 -2.64902e+03 -2.59043e+05 6.24800e+02 -1.44435e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45901e+04 -8.98449e+04 1.75413e+05 2.92198e+02 -2.06284e+02 Constr. rmsd 2.94421e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 6932999 vol min/aver 0.296! load imb.: force 11.1% pme mesh/force 1.098 Step Time 6933000 13866.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54162e+03 2.44780e+04 1.79307e+04 1.86145e+02 3.43294e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63307e+04 -2.26823e+03 -2.59594e+05 6.12014e+02 -1.44350e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48337e+04 -8.95165e+04 1.75349e+05 2.93501e+02 1.77619e+02 Constr. rmsd 2.91792e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6933999 vol min/aver 0.311! load imb.: force 12.9% pme mesh/force 1.123 Step Time 6934000 13868.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36837e+03 2.41248e+04 1.80573e+04 1.98040e+02 3.45800e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64908e+04 -2.71948e+03 -2.59302e+05 6.15898e+02 -1.44709e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45138e+04 -9.01948e+04 1.75284e+05 2.91789e+02 8.01410e+01 Constr. rmsd 2.85735e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6934999 vol min/aver 0.295! load imb.: force 10.6% pme mesh/force 1.188 Step Time 6935000 13870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44269e+03 2.40834e+04 1.78338e+04 2.13097e+02 3.47447e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64736e+04 -7.48456e+02 -2.61359e+05 5.73276e+02 -1.45013e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43073e+04 -9.07055e+04 1.75301e+05 2.90684e+02 3.61913e+02 Constr. rmsd 2.97445e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6935999 vol min/aver 0.308! load imb.: force 10.2% pme mesh/force 1.205 Step Time 6936000 13872.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57967e+03 2.43306e+04 1.79897e+04 1.83974e+02 3.52310e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61627e+04 -2.31774e+03 -2.59045e+05 6.12477e+02 -1.43981e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49302e+04 -8.90504e+04 1.75427e+05 2.94018e+02 5.12253e+01 Constr. rmsd 3.06104e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 6936999 vol min/aver 0.329! load imb.: force 12.2% pme mesh/force 1.218 Step Time 6937000 13874.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63014e+03 2.42614e+04 1.79011e+04 2.17045e+02 3.49268e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64334e+04 -1.44674e+03 -2.60481e+05 6.24691e+02 -1.44368e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57953e+04 -8.85724e+04 1.75494e+05 2.98649e+02 2.14112e+02 Constr. rmsd 2.85422e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 6937999 vol min/aver 0.316! load imb.: force 10.0% pme mesh/force 1.211 Step Time 6938000 13876.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38888e+03 2.46639e+04 1.81404e+04 1.58710e+02 3.52985e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62957e+04 -2.46355e+03 -2.58850e+05 6.13552e+02 -1.43523e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56689e+04 -8.78541e+04 1.75427e+05 2.97972e+02 5.05270e+02 Constr. rmsd 2.92524e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6938999 vol min/aver 0.314! load imb.: force 10.2% pme mesh/force 1.150 Step Time 6939000 13878.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61783e+03 2.41877e+04 1.79372e+04 1.93053e+02 3.40264e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62239e+04 -2.81279e+03 -2.58418e+05 6.18115e+02 -1.44050e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59234e+04 -8.81269e+04 1.75518e+05 2.99334e+02 -4.69819e+02 Constr. rmsd 2.96217e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6939999 vol min/aver 0.313! load imb.: force 10.1% pme mesh/force 1.142 Step Time 6940000 13880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39731e+03 2.40937e+04 1.79290e+04 1.84176e+02 3.40627e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64971e+04 -2.24660e+03 -2.59297e+05 6.35200e+02 -1.44401e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47834e+04 -8.96174e+04 1.75420e+05 2.93232e+02 -6.77839e+01 Constr. rmsd 2.96719e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 6940999 vol min/aver 0.329! load imb.: force 11.1% pme mesh/force 1.137 Step Time 6941000 13882.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41994e+03 2.39766e+04 1.78189e+04 1.97886e+02 3.38582e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62370e+04 -1.67844e+03 -2.59816e+05 6.18714e+02 -1.44840e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53001e+04 -8.95397e+04 1.75422e+05 2.95998e+02 -3.97054e+01 Constr. rmsd 2.97944e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6941999 vol min/aver 0.307! load imb.: force 9.9% pme mesh/force 1.150 Step Time 6942000 13884.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45232e+03 2.44008e+04 1.79682e+04 2.04475e+02 3.41884e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61868e+04 -1.38918e+03 -2.60361e+05 6.32328e+02 -1.44486e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50035e+04 -8.94826e+04 1.75544e+05 2.94410e+02 3.30745e+02 Constr. rmsd 3.05639e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6942999 vol min/aver 0.292! load imb.: force 11.5% pme mesh/force 1.138 Step Time 6943000 13886.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36251e+03 2.46794e+04 1.78469e+04 1.88135e+02 3.39069e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61848e+04 -2.24901e+03 -2.59204e+05 6.37832e+02 -1.44163e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47195e+04 -8.94436e+04 1.75678e+05 2.92890e+02 -1.98559e+02 Constr. rmsd 2.84919e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6943999 vol min/aver 0.311! load imb.: force 9.0% pme mesh/force 1.121 Step Time 6944000 13888.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54914e+03 2.45348e+04 1.79201e+04 1.69354e+02 3.43613e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62725e+04 -1.98220e+03 -2.59256e+05 6.25124e+02 -1.43731e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57014e+04 -8.80299e+04 1.75566e+05 2.98146e+02 1.31524e+02 Constr. rmsd 3.07381e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 6944999 vol min/aver 0.324! load imb.: force 9.6% pme mesh/force 1.079 Step Time 6945000 13890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54259e+03 2.41027e+04 1.77393e+04 2.18827e+02 3.50478e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62419e+04 -2.10886e+03 -2.59221e+05 6.63510e+02 -1.44316e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56891e+04 -8.86268e+04 1.75617e+05 2.98080e+02 -2.19631e+01 Constr. rmsd 2.96629e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6945999 vol min/aver 0.337! load imb.: force 8.3% pme mesh/force 1.099 Step Time 6946000 13892.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42563e+03 2.41726e+04 1.80216e+04 1.45205e+02 3.44163e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62490e+04 -1.94220e+03 -2.59794e+05 6.53589e+02 -1.44627e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51721e+04 -8.94547e+04 1.75721e+05 2.95313e+02 -2.27508e+02 Constr. rmsd 2.95107e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6946999 vol min/aver 0.323! load imb.: force 12.6% pme mesh/force 1.103 Step Time 6947000 13894.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53079e+03 2.41933e+04 1.78888e+04 1.82864e+02 3.41839e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63643e+04 -2.17377e+03 -2.59663e+05 6.38701e+02 -1.44620e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52962e+04 -8.93236e+04 1.75816e+05 2.95977e+02 2.12356e+01 Constr. rmsd 2.91232e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6947999 vol min/aver 0.307! load imb.: force 9.1% pme mesh/force 1.108 Step Time 6948000 13896.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50020e+03 2.42978e+04 1.80987e+04 1.77318e+02 3.37983e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62472e+04 -2.44319e+03 -2.58712e+05 6.22759e+02 -1.43831e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60284e+04 -8.78026e+04 1.75871e+05 2.99896e+02 -1.40947e+02 Constr. rmsd 3.11261e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6948999 vol min/aver 0.288! load imb.: force 11.3% pme mesh/force 1.096 Step Time 6949000 13898.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39934e+03 2.37723e+04 1.78289e+04 2.14917e+02 3.53311e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65379e+04 -1.82025e+03 -2.59987e+05 6.51148e+02 -1.44870e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48332e+04 -9.00368e+04 1.75957e+05 2.93499e+02 -5.04148e+01 Constr. rmsd 3.00940e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6949999 vol min/aver 0.298! load imb.: force 8.9% pme mesh/force 1.115 Step Time 6950000 13900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36162e+03 2.41789e+04 1.77277e+04 1.69567e+02 3.37687e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65699e+04 -1.94798e+03 -2.60543e+05 6.37033e+02 -1.45470e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49207e+04 -9.05491e+04 1.76001e+05 2.93967e+02 1.24085e+02 Constr. rmsd 3.00582e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6950999 vol min/aver 0.316! load imb.: force 13.0% pme mesh/force 1.063 Step Time 6951000 13902.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53026e+03 2.39846e+04 1.78831e+04 1.88970e+02 3.49930e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65026e+04 -1.74727e+03 -2.60023e+05 5.66109e+02 -1.44616e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50846e+04 -8.95309e+04 1.76008e+05 2.94845e+02 -3.19713e+01 Constr. rmsd 2.91069e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6951999 vol min/aver 0.318! load imb.: force 10.9% pme mesh/force 1.101 Step Time 6952000 13904.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57970e+03 2.46358e+04 1.79477e+04 1.92420e+02 3.41066e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61765e+04 -3.12907e+03 -2.58043e+05 6.08728e+02 -1.43621e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51855e+04 -8.84357e+04 1.76190e+05 2.95384e+02 -7.31926e+02 Constr. rmsd 3.00297e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6952999 vol min/aver 0.313! load imb.: force 10.3% pme mesh/force 1.137 Step Time 6953000 13906.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45628e+03 2.45234e+04 1.79358e+04 1.80582e+02 3.44356e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65236e+04 -2.67595e+03 -2.58716e+05 6.28858e+02 -1.43700e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44822e+04 -8.92174e+04 1.76052e+05 2.91620e+02 -4.27811e+02 Constr. rmsd 2.87730e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6953999 vol min/aver 0.343! load imb.: force 11.3% pme mesh/force 1.094 Step Time 6954000 13908.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27463e+03 2.43167e+04 1.78698e+04 1.75371e+02 3.33086e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62795e+04 -2.79214e+03 -2.59236e+05 6.35125e+02 -1.45146e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52258e+04 -8.99202e+04 1.76162e+05 2.95600e+02 -4.42442e+02 Constr. rmsd 2.93435e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6954999 vol min/aver 0.338! load imb.: force 9.2% pme mesh/force 1.146 Step Time 6955000 13910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22304e+03 2.45052e+04 1.78984e+04 1.79540e+02 3.40512e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65243e+04 -2.17236e+03 -2.59897e+05 5.76482e+02 -1.44757e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56049e+04 -8.91526e+04 1.76279e+05 2.97629e+02 1.33068e+02 Constr. rmsd 3.07818e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6955999 vol min/aver 0.336! load imb.: force 10.5% pme mesh/force 1.150 Step Time 6956000 13912.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27493e+03 2.40249e+04 1.78451e+04 1.68150e+02 3.54052e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64026e+04 -1.49326e+03 -2.61115e+05 6.40387e+02 -1.45712e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49769e+04 -9.07349e+04 1.76352e+05 2.94268e+02 5.20349e+02 Constr. rmsd 2.92005e-06 DD step 6956999 vol min/aver 0.342 load imb.: force 11.1% pme mesh/force 1.113 Step Time 6957000 13914.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45475e+03 2.42744e+04 1.77204e+04 1.77099e+02 3.44225e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64965e+04 -1.76714e+03 -2.60417e+05 5.79056e+02 -1.45039e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.37715e+04 -9.12678e+04 1.76494e+05 2.87816e+02 -4.93651e+01 Constr. rmsd 2.97319e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 6957999 vol min/aver 0.347! load imb.: force 12.7% pme mesh/force 1.110 Step Time 6958000 13916.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39730e+03 2.42623e+04 1.78056e+04 2.19117e+02 3.39586e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64594e+04 -2.04280e+03 -2.60661e+05 5.90907e+02 -1.45573e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49166e+04 -9.06565e+04 1.76551e+05 2.93945e+02 4.75814e+02 Constr. rmsd 3.12853e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6958999 vol min/aver 0.338! load imb.: force 10.3% pme mesh/force 1.075 Step Time 6959000 13918.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52547e+03 2.39588e+04 1.78555e+04 2.16437e+02 3.46620e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64586e+04 -1.33157e+03 -2.61109e+05 6.09759e+02 -1.45349e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49588e+04 -9.03907e+04 1.76535e+05 2.94171e+02 3.20870e+02 Constr. rmsd 2.88766e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6959999 vol min/aver 0.338! load imb.: force 9.5% pme mesh/force 1.118 Step Time 6960000 13920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46377e+03 2.42376e+04 1.78932e+04 1.85507e+02 3.39785e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64502e+04 -2.41680e+03 -2.59948e+05 5.90900e+02 -1.45146e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54404e+04 -8.97053e+04 1.76561e+05 2.96749e+02 -2.48736e+01 Constr. rmsd 2.94089e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6960999 vol min/aver 0.340! load imb.: force 12.0% pme mesh/force 1.085 Step Time 6961000 13922.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44284e+03 2.46451e+04 1.78179e+04 1.70391e+02 3.40682e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64855e+04 -1.87276e+03 -2.59704e+05 6.31681e+02 -1.43976e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58906e+04 -8.80856e+04 1.76592e+05 2.99159e+02 1.55101e+02 Constr. rmsd 3.00144e-06 DD step 6961999 vol min/aver 0.330 load imb.: force 11.3% pme mesh/force 1.120 Step Time 6962000 13924.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71294e+03 2.41942e+04 1.80377e+04 1.65825e+02 3.44304e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63970e+04 -1.60795e+03 -2.59343e+05 6.53391e+02 -1.43347e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54517e+04 -8.78956e+04 1.76659e+05 2.96809e+02 4.51256e+02 Constr. rmsd 2.94810e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6962999 vol min/aver 0.308! load imb.: force 18.6% pme mesh/force 1.075 Step Time 6963000 13926.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43155e+03 2.44743e+04 1.81168e+04 1.84738e+02 3.47296e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64908e+04 -2.94583e+03 -2.58012e+05 6.23429e+02 -1.43163e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63748e+04 -8.67879e+04 1.76628e+05 3.01751e+02 3.80563e+02 Constr. rmsd 3.03524e-06 DD step 6963999 vol min/aver 0.309 load imb.: force 12.4% pme mesh/force 1.101 Step Time 6964000 13928.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39919e+03 2.42249e+04 1.78709e+04 2.01389e+02 3.40149e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65522e+04 -1.80881e+03 -2.59540e+05 6.22977e+02 -1.44076e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50841e+04 -8.89918e+04 1.76667e+05 2.94842e+02 9.65519e+00 Constr. rmsd 3.09551e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6964999 vol min/aver 0.314! load imb.: force 10.7% pme mesh/force 1.090 Step Time 6965000 13930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57968e+03 2.45588e+04 1.78402e+04 2.19118e+02 3.39913e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64323e+04 -2.62530e+03 -2.59134e+05 6.34331e+02 -1.44095e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52147e+04 -8.88808e+04 1.76637e+05 2.95541e+02 -4.32679e+01 Constr. rmsd 3.00786e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6965999 vol min/aver 0.303! load imb.: force 9.1% pme mesh/force 1.175 Step Time 6966000 13932.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54928e+03 2.46792e+04 1.77925e+04 2.08411e+02 3.49917e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63644e+04 -2.12178e+03 -2.59547e+05 6.10597e+02 -1.43965e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55834e+04 -8.83818e+04 1.76562e+05 2.97514e+02 4.20195e+02 Constr. rmsd 3.06530e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6966999 vol min/aver 0.304! load imb.: force 11.5% pme mesh/force 1.114 Step Time 6967000 13934.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56463e+03 2.40532e+04 1.78673e+04 1.88549e+02 3.40426e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63021e+04 -2.77195e+03 -2.58407e+05 6.60521e+02 -1.44138e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52041e+04 -8.89341e+04 1.76525e+05 2.95484e+02 -7.25138e+01 Constr. rmsd 2.87494e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6967999 vol min/aver 0.301! load imb.: force 16.3% pme mesh/force 1.057 Step Time 6968000 13936.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48085e+03 2.41992e+04 1.78971e+04 2.36840e+02 3.45577e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62533e+04 -2.08961e+03 -2.59403e+05 6.81559e+02 -1.44288e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53290e+04 -8.89591e+04 1.76575e+05 2.96152e+02 3.29784e+02 Constr. rmsd 2.94015e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6968999 vol min/aver 0.314! load imb.: force 7.6% pme mesh/force 1.121 Step Time 6969000 13938.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41537e+03 2.43987e+04 1.78222e+04 1.93297e+02 3.48745e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64708e+04 -1.99750e+03 -2.59747e+05 5.91636e+02 -1.44365e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52025e+04 -8.91623e+04 1.76830e+05 2.95475e+02 5.04562e+02 Constr. rmsd 2.97946e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6969999 vol min/aver 0.330! load imb.: force 11.5% pme mesh/force 1.114 Step Time 6970000 13940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47757e+03 2.43503e+04 1.78356e+04 2.04400e+02 3.44548e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63965e+04 -2.54104e+03 -2.59393e+05 6.11359e+02 -1.44613e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56065e+04 -8.90067e+04 1.76805e+05 2.97638e+02 -1.33774e+02 Constr. rmsd 3.00438e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6970999 vol min/aver 0.326! load imb.: force 14.8% pme mesh/force 1.123 Step Time 6971000 13942.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48645e+03 2.44557e+04 1.79037e+04 1.72501e+02 3.43230e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64211e+04 -2.27507e+03 -2.59196e+05 6.52860e+02 -1.43946e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53730e+04 -8.85734e+04 1.76659e+05 2.96388e+02 -1.56134e+02 Constr. rmsd 2.94639e-06 DD step 6971999 vol min/aver 0.306 load imb.: force 8.3% pme mesh/force 1.121 Step Time 6972000 13944.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60185e+03 2.44381e+04 1.78722e+04 1.95352e+02 3.42318e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62226e+04 -2.08943e+03 -2.59746e+05 5.98000e+02 -1.44484e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57964e+04 -8.86873e+04 1.76883e+05 2.98655e+02 2.76208e+02 Constr. rmsd 3.01322e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6972999 vol min/aver 0.312! load imb.: force 9.0% pme mesh/force 1.089 Step Time 6973000 13946.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41071e+03 2.42636e+04 1.80141e+04 1.45424e+02 3.35079e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61837e+04 -2.32572e+03 -2.59553e+05 6.06386e+02 -1.44904e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.39621e+04 -9.09416e+04 1.76827e+05 2.88836e+02 -1.86192e+02 Constr. rmsd 2.95506e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6973999 vol min/aver 0.278! load imb.: force 8.5% pme mesh/force 1.096 Step Time 6974000 13948.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55695e+03 2.42576e+04 1.78575e+04 1.77278e+02 3.48814e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61607e+04 -2.34850e+03 -2.59951e+05 6.19925e+02 -1.45182e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51713e+04 -9.00103e+04 1.76843e+05 2.95308e+02 -6.90124e+02 Constr. rmsd 3.00268e-06 DD step 6974999 vol min/aver 0.295 load imb.: force 10.7% pme mesh/force 1.150 Step Time 6975000 13950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50031e+03 2.44521e+04 1.78763e+04 1.68677e+02 3.46519e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63453e+04 -2.30777e+03 -2.59278e+05 6.90490e+02 -1.44088e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49040e+04 -8.91837e+04 1.76897e+05 2.93878e+02 1.06240e+02 Constr. rmsd 3.08560e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6975999 vol min/aver 0.295! load imb.: force 9.9% pme mesh/force 1.105 Step Time 6976000 13952.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38447e+03 2.44216e+04 1.79938e+04 2.04995e+02 3.61983e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62231e+04 -2.49363e+03 -2.59218e+05 6.40626e+02 -1.44224e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56721e+04 -8.85514e+04 1.76984e+05 2.97989e+02 1.33849e+02 Constr. rmsd 2.97704e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6976999 vol min/aver 0.289! load imb.: force 8.2% pme mesh/force 1.158 Step Time 6977000 13954.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39809e+03 2.42707e+04 1.78830e+04 1.99284e+02 3.49091e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62844e+04 -1.98662e+03 -2.60019e+05 5.93347e+02 -1.44886e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48765e+04 -9.00096e+04 1.76952e+05 2.93730e+02 3.78486e+02 Constr. rmsd 2.99387e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6977999 vol min/aver 0.299! load imb.: force 10.9% pme mesh/force 1.072 Step Time 6978000 13956.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45653e+03 2.43864e+04 1.79871e+04 1.85804e+02 3.42335e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62776e+04 -1.70223e+03 -2.60084e+05 6.59774e+02 -1.44410e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53702e+04 -8.90395e+04 1.77022e+05 2.96373e+02 1.89558e+02 Constr. rmsd 3.06447e-06 DD step 6978999 vol min/aver 0.324 load imb.: force 10.8% pme mesh/force 1.098 Step Time 6979000 13958.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30220e+03 2.41259e+04 1.79423e+04 1.91670e+02 3.43914e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62672e+04 -2.40641e+03 -2.59932e+05 6.24960e+02 -1.45445e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46895e+04 -9.07559e+04 1.77302e+05 2.92730e+02 -2.67398e+02 Constr. rmsd 3.07083e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6979999 vol min/aver 0.320! load imb.: force 9.3% pme mesh/force 1.124 Step Time 6980000 13960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54539e+03 2.42208e+04 1.79198e+04 1.93129e+02 3.41247e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60700e+04 -2.20911e+03 -2.59217e+05 6.03785e+02 -1.44461e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51602e+04 -8.93005e+04 1.77202e+05 2.95249e+02 3.33252e+02 Constr. rmsd 2.99590e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6980999 vol min/aver 0.311! load imb.: force 9.2% pme mesh/force 1.123 Step Time 6981000 13962.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53778e+03 2.40023e+04 1.78033e+04 1.58514e+02 3.52243e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63107e+04 -1.19077e+03 -2.60042e+05 6.29692e+02 -1.44268e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50777e+04 -8.91904e+04 1.77120e+05 2.94808e+02 4.12558e+02 Constr. rmsd 3.05525e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6981999 vol min/aver 0.328! load imb.: force 11.7% pme mesh/force 1.125 Step Time 6982000 13964.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48465e+03 2.43889e+04 1.78324e+04 1.89908e+02 3.47688e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62107e+04 -2.70071e+03 -2.58877e+05 6.18740e+02 -1.44375e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54954e+04 -8.88798e+04 1.77284e+05 2.97043e+02 2.14820e+01 Constr. rmsd 3.00739e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6982999 vol min/aver 0.305! load imb.: force 9.7% pme mesh/force 1.098 Step Time 6983000 13966.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71250e+03 2.40898e+04 1.78172e+04 1.83320e+02 3.43649e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64570e+04 -2.38889e+03 -2.59515e+05 6.38510e+02 -1.44569e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61702e+04 -8.83987e+04 1.77402e+05 3.00655e+02 3.73964e+02 Constr. rmsd 3.06800e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 6983999 vol min/aver 0.313! load imb.: force 9.7% pme mesh/force 1.104 Step Time 6984000 13968.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62665e+03 2.43406e+04 1.77581e+04 1.94985e+02 3.48411e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62424e+04 -2.12107e+03 -2.59098e+05 6.52894e+02 -1.43919e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45876e+04 -8.93315e+04 1.77390e+05 2.92184e+02 -2.22905e+01 Constr. rmsd 2.83149e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6984999 vol min/aver 0.314! load imb.: force 11.5% pme mesh/force 1.138 Step Time 6985000 13970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54292e+03 2.42059e+04 1.77938e+04 1.93636e+02 3.51302e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60707e+04 -2.72801e+03 -2.58525e+05 6.08507e+02 -1.44325e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54641e+04 -8.88608e+04 1.77308e+05 2.96875e+02 1.70500e+02 Constr. rmsd 3.32559e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6985999 vol min/aver 0.316! load imb.: force 12.6% pme mesh/force 1.106 Step Time 6986000 13972.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70559e+03 2.46032e+04 1.77950e+04 1.81491e+02 3.47879e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61116e+04 -2.32899e+03 -2.59584e+05 6.12798e+02 -1.44425e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56714e+04 -8.87534e+04 1.77497e+05 2.97985e+02 8.83314e+01 Constr. rmsd 3.13792e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6986999 vol min/aver 0.320! load imb.: force 24.5% pme mesh/force 1.051 Step Time 6987000 13974.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66744e+03 2.44364e+04 1.78853e+04 1.90667e+02 3.42467e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59361e+04 -1.18803e+03 -2.60235e+05 6.20481e+02 -1.44262e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56904e+04 -8.85720e+04 1.77605e+05 2.98087e+02 5.90591e+02 Constr. rmsd 3.03523e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 6987999 vol min/aver 0.316! load imb.: force 10.2% pme mesh/force 1.097 Step Time 6988000 13976.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50761e+03 2.41850e+04 1.78520e+04 2.33510e+02 3.51909e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64103e+04 -2.51238e+03 -2.59309e+05 6.11298e+02 -1.44503e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49843e+04 -8.95183e+04 1.77721e+05 2.94308e+02 1.45698e+02 Constr. rmsd 3.14457e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6988999 vol min/aver 0.336! load imb.: force 10.6% pme mesh/force 1.096 Step Time 6989000 13978.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49802e+03 2.45414e+04 1.77611e+04 1.59240e+02 3.25131e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61289e+04 -2.56379e+03 -2.58985e+05 6.25623e+02 -1.44583e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55725e+04 -8.90108e+04 1.77799e+05 2.97456e+02 -4.28873e+02 Constr. rmsd 2.99166e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6989999 vol min/aver 0.342! load imb.: force 8.3% pme mesh/force 1.091 Step Time 6990000 13980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39546e+03 2.47977e+04 1.78606e+04 1.64569e+02 3.41271e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62935e+04 -2.63473e+03 -2.59003e+05 5.81530e+02 -1.44131e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52472e+04 -8.88843e+04 1.77677e+05 2.95715e+02 3.71553e+02 Constr. rmsd 2.89005e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 6990999 vol min/aver 0.343! load imb.: force 11.8% pme mesh/force 1.115 Step Time 6991000 13982.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65595e+03 2.41823e+04 1.79810e+04 1.78046e+02 3.36852e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62221e+04 -3.37030e+03 -2.58301e+05 6.07370e+02 -1.44476e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49909e+04 -8.94851e+04 1.77523e+05 2.94343e+02 -2.69239e+02 Constr. rmsd 3.00785e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 6991999 vol min/aver 0.334! load imb.: force 9.7% pme mesh/force 1.141 Step Time 6992000 13984.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53809e+03 2.46615e+04 1.79617e+04 1.72816e+02 3.40341e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63443e+04 -2.55460e+03 -2.59079e+05 6.02556e+02 -1.43949e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59503e+04 -8.79989e+04 1.77674e+05 2.99478e+02 1.34423e+02 Constr. rmsd 2.99465e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 6992999 vol min/aver 0.339! load imb.: force 11.3% pme mesh/force 1.110 Step Time 6993000 13986.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44901e+03 2.44575e+04 1.78480e+04 1.94701e+02 3.42003e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63041e+04 -2.01506e+03 -2.59361e+05 5.99468e+02 -1.44104e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58043e+04 -8.82992e+04 1.77640e+05 2.98697e+02 3.94813e+02 Constr. rmsd 2.91947e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 6993999 vol min/aver 0.345! load imb.: force 10.3% pme mesh/force 1.119 Step Time 6994000 13988.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51014e+03 2.47094e+04 1.78010e+04 1.63850e+02 3.44230e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63067e+04 -2.63979e+03 -2.58816e+05 6.35393e+02 -1.43887e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58684e+04 -8.80182e+04 1.77601e+05 2.99040e+02 -3.07779e+02 Constr. rmsd 3.07408e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 6994999 vol min/aver 0.330! load imb.: force 12.2% pme mesh/force 1.043 Step Time 6995000 13990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52999e+03 2.43666e+04 1.79815e+04 1.53890e+02 3.42271e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63733e+04 -1.69071e+03 -2.60374e+05 6.15665e+02 -1.44621e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58946e+04 -8.87262e+04 1.77739e+05 2.99180e+02 -1.29203e+02 Constr. rmsd 2.94471e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6995999 vol min/aver 0.325! load imb.: force 10.4% pme mesh/force 1.124 Step Time 6996000 13992.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51571e+03 2.43920e+04 1.79510e+04 1.95554e+02 3.42518e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61928e+04 -3.04412e+03 -2.58367e+05 6.38135e+02 -1.44100e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54856e+04 -8.86146e+04 1.77795e+05 2.96991e+02 -2.56933e+02 Constr. rmsd 2.92075e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 6996999 vol min/aver 0.344! load imb.: force 7.8% pme mesh/force 1.114 Step Time 6997000 13994.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46049e+03 2.43893e+04 1.78190e+04 2.15512e+02 3.47098e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64481e+04 -2.54939e+03 -2.58912e+05 6.17727e+02 -1.44041e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59016e+04 -8.81389e+04 1.77727e+05 2.99218e+02 -1.72047e+02 Constr. rmsd 2.91805e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6997999 vol min/aver 0.332! load imb.: force 10.9% pme mesh/force 1.109 Step Time 6998000 13996.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55933e+03 2.43795e+04 1.77942e+04 2.05238e+02 3.34182e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63447e+04 -2.76301e+03 -2.58685e+05 6.12829e+02 -1.44211e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51365e+04 -8.90743e+04 1.77769e+05 2.95122e+02 2.48402e+01 Constr. rmsd 3.14350e-06 DD step 6998999 vol min/aver 0.326 load imb.: force 10.2% pme mesh/force 1.104 Step Time 6999000 13998.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48769e+03 2.42552e+04 1.78301e+04 2.09181e+02 3.53045e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63652e+04 -2.46956e+03 -2.59068e+05 6.39500e+02 -1.44221e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60194e+04 -8.82012e+04 1.77811e+05 2.99848e+02 3.58548e+01 Constr. rmsd 3.09775e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 6999999 vol min/aver 0.311! load imb.: force 9.8% pme mesh/force 1.133 Step Time 7000000 14000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72674e+03 2.46960e+04 1.79228e+04 2.04579e+02 3.34151e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61788e+04 -2.26160e+03 -2.59134e+05 6.43689e+02 -1.43681e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52984e+04 -8.83828e+04 1.77834e+05 2.95989e+02 1.99351e+02 Constr. rmsd 2.90542e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7000999 vol min/aver 0.312! load imb.: force 8.4% pme mesh/force 1.138 Step Time 7001000 14002.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36726e+03 2.43665e+04 1.79075e+04 1.66760e+02 3.39536e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63430e+04 -2.70972e+03 -2.58722e+05 6.49114e+02 -1.44236e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47700e+04 -8.94663e+04 1.77863e+05 2.93161e+02 -6.50454e+01 Constr. rmsd 2.98308e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7001999 vol min/aver 0.289! load imb.: force 11.1% pme mesh/force 1.102 Step Time 7002000 14004.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57417e+03 2.45019e+04 1.77485e+04 1.90594e+02 3.34761e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64376e+04 -2.73734e+03 -2.59383e+05 6.67697e+02 -1.44652e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49765e+04 -8.96755e+04 1.77981e+05 2.94266e+02 -2.19920e+02 Constr. rmsd 2.91049e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7002999 vol min/aver 0.294! load imb.: force 12.5% pme mesh/force 1.076 Step Time 7003000 14006.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.76084e+03 2.44802e+04 1.76429e+04 1.82088e+02 3.41037e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64906e+04 -1.88391e+03 -2.59628e+05 6.20838e+02 -1.43924e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56339e+04 -8.82900e+04 1.77980e+05 2.97784e+02 2.15586e+02 Constr. rmsd 2.95853e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7003999 vol min/aver 0.299! load imb.: force 10.7% pme mesh/force 1.121 Step Time 7004000 14008.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38540e+03 2.42369e+04 1.78122e+04 2.08322e+02 3.34739e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65664e+04 -2.43554e+03 -2.59319e+05 6.10883e+02 -1.44587e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57858e+04 -8.88010e+04 1.78002e+05 2.98598e+02 -2.30360e+02 Constr. rmsd 3.03340e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7004999 vol min/aver 0.293! load imb.: force 8.5% pme mesh/force 1.120 Step Time 7005000 14010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49007e+03 2.42671e+04 1.77971e+04 2.22639e+02 3.41084e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64589e+04 -1.99728e+03 -2.59839e+05 6.50254e+02 -1.44539e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52007e+04 -8.93386e+04 1.78012e+05 2.95466e+02 2.00536e+02 Constr. rmsd 2.93061e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7005999 vol min/aver 0.329! load imb.: force 9.3% pme mesh/force 1.147 Step Time 7006000 14012.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62239e+03 2.45076e+04 1.78118e+04 1.97173e+02 3.44912e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64680e+04 -2.17984e+03 -2.58938e+05 6.32723e+02 -1.43430e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50108e+04 -8.84187e+04 1.78021e+05 2.94450e+02 -2.33569e+02 Constr. rmsd 3.00626e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 7006999 vol min/aver 0.325! load imb.: force 9.9% pme mesh/force 1.166 Step Time 7007000 14014.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52837e+03 2.41722e+04 1.77617e+04 2.01580e+02 3.42727e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63869e+04 -2.48398e+03 -2.58802e+05 6.54111e+02 -1.44154e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47761e+04 -8.93780e+04 1.78045e+05 2.93193e+02 6.76442e+01 Constr. rmsd 2.90069e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7007999 vol min/aver 0.340! load imb.: force 16.7% pme mesh/force 1.144 Step Time 7008000 14016.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51946e+03 2.44290e+04 1.77255e+04 1.77567e+02 3.45547e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62228e+04 -2.45091e+03 -2.58956e+05 6.48589e+02 -1.44229e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54392e+04 -8.87895e+04 1.78044e+05 2.96742e+02 -8.35026e+01 Constr. rmsd 2.87790e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7008999 vol min/aver 0.327! load imb.: force 8.3% pme mesh/force 1.184 Step Time 7009000 14018.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48178e+03 2.44119e+04 1.77671e+04 1.99576e+02 3.36429e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64307e+04 -2.20883e+03 -2.59185e+05 7.08839e+02 -1.44029e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53042e+04 -8.87251e+04 1.78201e+05 2.96020e+02 -1.67840e+02 Constr. rmsd 2.89383e-06 DD step 7009999 vol min/aver 0.350 load imb.: force 10.3% pme mesh/force 1.127 Step Time 7010000 14020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42723e+03 2.42194e+04 1.79662e+04 2.10129e+02 3.43259e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61796e+04 -2.55633e+03 -2.58622e+05 5.97028e+02 -1.44146e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47661e+04 -8.93797e+04 1.78237e+05 2.93140e+02 -2.52712e+02 Constr. rmsd 2.90803e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7010999 vol min/aver 0.333! load imb.: force 14.6% pme mesh/force 1.126 Step Time 7011000 14022.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49343e+03 2.45504e+04 1.80486e+04 2.38980e+02 3.46472e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61173e+04 -2.59570e+03 -2.58804e+05 6.37090e+02 -1.43849e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53470e+04 -8.85019e+04 1.78324e+05 2.96249e+02 -5.65988e+01 Constr. rmsd 2.84518e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7011999 vol min/aver 0.348! load imb.: force 11.3% pme mesh/force 1.158 Step Time 7012000 14024.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65460e+03 2.43236e+04 1.77476e+04 1.86266e+02 3.42970e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62334e+04 -2.45183e+03 -2.58778e+05 6.09341e+02 -1.44046e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60089e+04 -8.80368e+04 1.78380e+05 2.99792e+02 2.68045e+02 Constr. rmsd 3.05493e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7012999 vol min/aver 0.327! load imb.: force 13.0% pme mesh/force 1.144 Step Time 7013000 14026.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32926e+03 2.42339e+04 1.79221e+04 1.87888e+02 3.43884e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62799e+04 -1.77790e+03 -2.59916e+05 6.12964e+02 -1.44689e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54274e+04 -8.92613e+04 1.78453e+05 2.96679e+02 1.56385e+02 Constr. rmsd 3.09918e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7013999 vol min/aver 0.340! load imb.: force 13.0% pme mesh/force 1.132 Step Time 7014000 14028.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59759e+03 2.44128e+04 1.77951e+04 1.85251e+02 3.40260e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62093e+04 -1.47605e+03 -2.60769e+05 6.49478e+02 -1.44993e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51161e+04 -8.98770e+04 1.78386e+05 2.95013e+02 2.62722e+01 Constr. rmsd 2.95776e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7014999 vol min/aver 0.345! load imb.: force 9.1% pme mesh/force 1.165 Step Time 7015000 14030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48996e+03 2.42740e+04 1.79259e+04 2.03585e+02 3.36917e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62962e+04 -2.29116e+03 -2.59364e+05 6.14855e+02 -1.44481e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56889e+04 -8.87923e+04 1.78476e+05 2.98079e+02 -1.61492e+02 Constr. rmsd 2.97621e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7015999 vol min/aver 0.332! load imb.: force 15.8% pme mesh/force 1.065 Step Time 7016000 14032.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66368e+03 2.41306e+04 1.78526e+04 1.88932e+02 3.40509e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64964e+04 -2.09212e+03 -2.59396e+05 6.26627e+02 -1.44124e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45869e+04 -8.95373e+04 1.78510e+05 2.92180e+02 8.60608e+01 Constr. rmsd 2.90980e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7016999 vol min/aver 0.304! load imb.: force 10.1% pme mesh/force 1.168 Step Time 7017000 14034.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59204e+03 2.42031e+04 1.78455e+04 1.74770e+02 3.49041e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62696e+04 -2.11682e+03 -2.59529e+05 6.18144e+02 -1.44452e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51502e+04 -8.93019e+04 1.78558e+05 2.95195e+02 -2.18557e+02 Constr. rmsd 3.24040e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7017999 vol min/aver 0.331! load imb.: force 10.2% pme mesh/force 1.136 Step Time 7018000 14036.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53310e+03 2.42980e+04 1.79263e+04 2.05087e+02 3.40445e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61911e+04 -2.06148e+03 -2.59942e+05 6.21251e+02 -1.44824e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50283e+04 -8.97958e+04 1.78772e+05 2.94543e+02 5.66779e+02 Constr. rmsd 2.96025e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7018999 vol min/aver 0.337! load imb.: force 10.8% pme mesh/force 1.111 Step Time 7019000 14038.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51746e+03 2.42260e+04 1.78700e+04 2.06566e+02 3.48747e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60947e+04 -2.12178e+03 -2.59519e+05 6.48932e+02 -1.44590e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59391e+04 -8.86504e+04 1.78899e+05 2.99418e+02 3.71203e+02 Constr. rmsd 3.00677e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7019999 vol min/aver 0.331! load imb.: force 11.6% pme mesh/force 1.154 Step Time 7020000 14040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52091e+03 2.43629e+04 1.76940e+04 1.90994e+02 3.24800e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60235e+04 -1.79949e+03 -2.59957e+05 6.10189e+02 -1.45106e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51694e+04 -8.99369e+04 1.78929e+05 2.95298e+02 1.85762e+02 Constr. rmsd 2.91069e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7020999 vol min/aver 0.343! load imb.: force 8.6% pme mesh/force 1.095 Step Time 7021000 14042.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42513e+03 2.44821e+04 1.77683e+04 1.99260e+02 3.49617e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61351e+04 -2.75015e+03 -2.59203e+05 6.18141e+02 -1.44829e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57314e+04 -8.90973e+04 1.78878e+05 2.98307e+02 2.42000e+02 Constr. rmsd 2.89631e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7021999 vol min/aver 0.334! load imb.: force 7.6% pme mesh/force 1.129 Step Time 7022000 14044.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43631e+03 2.46681e+04 1.78692e+04 1.71269e+02 3.40023e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61560e+04 -2.35430e+03 -2.59069e+05 6.16743e+02 -1.44105e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55334e+04 -8.85720e+04 1.78953e+05 2.97247e+02 1.11248e+02 Constr. rmsd 3.00926e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7022999 vol min/aver 0.321! load imb.: force 8.8% pme mesh/force 1.098 Step Time 7023000 14046.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39320e+03 2.42477e+04 1.78636e+04 1.90051e+02 3.53102e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60104e+04 -2.14494e+03 -2.59382e+05 6.48895e+02 -1.44642e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55018e+04 -8.91404e+04 1.78817e+05 2.97078e+02 1.48278e+02 Constr. rmsd 3.09263e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 7023999 vol min/aver 0.296! load imb.: force 14.1% pme mesh/force 1.099 Step Time 7024000 14048.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33774e+03 2.45556e+04 1.79409e+04 1.96713e+02 3.48776e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60426e+04 -2.87140e+03 -2.58428e+05 6.30377e+02 -1.44108e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48021e+04 -8.93060e+04 1.78971e+05 2.93332e+02 -1.00135e+02 Constr. rmsd 2.95870e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7024999 vol min/aver 0.322! load imb.: force 8.7% pme mesh/force 1.090 Step Time 7025000 14050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48316e+03 2.42344e+04 1.79708e+04 1.83394e+02 3.43547e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60842e+04 -2.88928e+03 -2.59005e+05 6.44928e+02 -1.44858e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52224e+04 -8.96353e+04 1.78902e+05 2.95582e+02 9.80222e+01 Constr. rmsd 3.13774e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7025999 vol min/aver 0.321! load imb.: force 10.1% pme mesh/force 1.073 Step Time 7026000 14052.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53167e+03 2.43414e+04 1.79856e+04 1.93979e+02 3.42069e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60943e+04 -2.47112e+03 -2.59055e+05 6.44192e+02 -1.44314e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52810e+04 -8.90335e+04 1.78856e+05 2.95896e+02 2.75378e+02 Constr. rmsd 3.09069e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7026999 vol min/aver 0.315! load imb.: force 12.3% pme mesh/force 1.077 Step Time 7027000 14054.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51944e+03 2.45596e+04 1.77926e+04 1.61841e+02 3.35150e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59193e+04 -2.37892e+03 -2.58426e+05 6.01172e+02 -1.43899e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55667e+04 -8.83328e+04 1.78979e+05 2.97425e+02 -1.67085e+02 Constr. rmsd 3.06515e-06 DD step 7027999 vol min/aver 0.359 load imb.: force 11.8% pme mesh/force 1.071 Step Time 7028000 14056.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57903e+03 2.45641e+04 1.79233e+04 1.80256e+02 3.40445e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62402e+04 -2.77542e+03 -2.58093e+05 6.74146e+02 -1.43303e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59283e+04 -8.73751e+04 1.78880e+05 2.99360e+02 -3.30866e+02 Constr. rmsd 3.12566e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7028999 vol min/aver 0.348! load imb.: force 10.7% pme mesh/force 1.072 Step Time 7029000 14058.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42886e+03 2.44631e+04 1.80914e+04 1.61301e+02 3.35028e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60351e+04 -2.68410e+03 -2.58340e+05 6.41493e+02 -1.43852e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55606e+04 -8.82918e+04 1.79065e+05 2.97392e+02 3.83253e+01 Constr. rmsd 3.07755e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7029999 vol min/aver 0.356! load imb.: force 11.9% pme mesh/force 1.106 Step Time 7030000 14060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26386e+03 2.43456e+04 1.78264e+04 1.82255e+02 3.52365e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62859e+04 -2.58079e+03 -2.58536e+05 6.32826e+02 -1.44056e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53734e+04 -8.86829e+04 1.79090e+05 2.96390e+02 6.12700e+02 Constr. rmsd 3.00280e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7030999 vol min/aver 0.352! load imb.: force 10.0% pme mesh/force 1.104 Step Time 7031000 14062.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42289e+03 2.41499e+04 1.77189e+04 2.06226e+02 3.48173e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64589e+04 -1.84466e+03 -2.60063e+05 6.43821e+02 -1.44825e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57570e+04 -8.90680e+04 1.79087e+05 2.98443e+02 2.74857e+02 Constr. rmsd 3.04314e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7031999 vol min/aver 0.346! load imb.: force 9.8% pme mesh/force 1.107 Step Time 7032000 14064.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51693e+03 2.46763e+04 1.78958e+04 1.80000e+02 3.43783e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60501e+04 -2.49062e+03 -2.59368e+05 6.34142e+02 -1.44468e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50971e+04 -8.93706e+04 1.79299e+05 2.94911e+02 -5.20493e+01 Constr. rmsd 2.95831e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7032999 vol min/aver 0.350! load imb.: force 9.3% pme mesh/force 1.072 Step Time 7033000 14066.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45336e+03 2.41783e+04 1.78182e+04 2.30430e+02 3.45244e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61032e+04 -2.21784e+03 -2.58947e+05 6.17938e+02 -1.44311e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54051e+04 -8.89056e+04 1.79316e+05 2.96560e+02 3.14770e+02 Constr. rmsd 2.96727e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7033999 vol min/aver 0.381! load imb.: force 9.5% pme mesh/force 1.113 Step Time 7034000 14068.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65137e+03 2.41934e+04 1.78613e+04 1.85946e+02 3.43941e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62903e+04 -3.25182e+03 -2.58371e+05 6.21486e+02 -1.44380e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55801e+04 -8.87996e+04 1.79371e+05 2.97497e+02 -2.59220e+02 Constr. rmsd 3.07306e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7034999 vol min/aver 0.352! load imb.: force 11.6% pme mesh/force 1.100 Step Time 7035000 14070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51491e+03 2.42741e+04 1.78699e+04 1.74969e+02 3.46833e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61114e+04 -2.53683e+03 -2.59247e+05 6.78225e+02 -1.44692e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47198e+04 -8.99721e+04 1.79324e+05 2.92892e+02 -1.78443e+02 Constr. rmsd 2.91543e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7035999 vol min/aver 0.342! load imb.: force 11.3% pme mesh/force 1.124 Step Time 7036000 14072.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40170e+03 2.41203e+04 1.79009e+04 1.73060e+02 3.40594e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60028e+04 -2.09717e+03 -2.59794e+05 6.31899e+02 -1.45255e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58556e+04 -8.93992e+04 1.79358e+05 2.98971e+02 1.05975e+02 Constr. rmsd 3.03423e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7036999 vol min/aver 0.337! load imb.: force 11.1% pme mesh/force 1.082 Step Time 7037000 14074.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48017e+03 2.39335e+04 1.79221e+04 2.00198e+02 3.33680e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61696e+04 -2.21700e+03 -2.59638e+05 6.41703e+02 -1.45171e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54393e+04 -8.97315e+04 1.79472e+05 2.96743e+02 -1.55087e+02 Constr. rmsd 2.97482e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7037999 vol min/aver 0.351! load imb.: force 8.8% pme mesh/force 1.156 Step Time 7038000 14076.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63040e+03 2.42560e+04 1.80138e+04 2.17535e+02 3.33165e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61334e+04 -1.90341e+03 -2.60197e+05 6.56070e+02 -1.44861e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55692e+04 -8.92922e+04 1.79473e+05 2.97438e+02 -2.03783e+02 Constr. rmsd 3.03631e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7038999 vol min/aver 0.345! load imb.: force 14.2% pme mesh/force 1.103 Step Time 7039000 14078.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46123e+03 2.45836e+04 1.78293e+04 1.62596e+02 3.41096e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59590e+04 -2.28810e+03 -2.58782e+05 6.32424e+02 -1.44031e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46835e+04 -8.93478e+04 1.79512e+05 2.92698e+02 -3.75934e+02 Constr. rmsd 2.99976e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7039999 vol min/aver 0.356! load imb.: force 10.5% pme mesh/force 1.114 Step Time 7040000 14080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54006e+03 2.44051e+04 1.78316e+04 1.81063e+02 3.29704e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61873e+04 -2.10453e+03 -2.59358e+05 5.91967e+02 -1.44428e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52962e+04 -8.91322e+04 1.79649e+05 2.95977e+02 1.96479e+02 Constr. rmsd 2.97196e-06 DD step 7040999 vol min/aver 0.338 load imb.: force 9.7% pme mesh/force 1.117 Step Time 7041000 14082.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61555e+03 2.46450e+04 1.81181e+04 1.91351e+02 3.47318e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60551e+04 -2.22764e+03 -2.59425e+05 6.30960e+02 -1.43924e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54909e+04 -8.84330e+04 1.79928e+05 2.97019e+02 4.52516e+02 Constr. rmsd 2.99841e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7041999 vol min/aver 0.342! load imb.: force 11.4% pme mesh/force 1.090 Step Time 7042000 14084.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45745e+03 2.46553e+04 1.80808e+04 1.87339e+02 3.38609e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61528e+04 -1.97214e+03 -2.58730e+05 6.30259e+02 -1.43152e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56261e+04 -8.75258e+04 1.79744e+05 2.97743e+02 4.34624e+02 Constr. rmsd 2.91758e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7042999 vol min/aver 0.332! load imb.: force 9.2% pme mesh/force 1.119 Step Time 7043000 14086.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37341e+03 2.41816e+04 1.78848e+04 1.69254e+02 3.35073e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59122e+04 -2.04929e+03 -2.58988e+05 6.39825e+02 -1.44525e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52332e+04 -8.92920e+04 1.79556e+05 2.95640e+02 -1.30933e+02 Constr. rmsd 2.99022e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7043999 vol min/aver 0.331! load imb.: force 9.5% pme mesh/force 1.111 Step Time 7044000 14088.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38036e+03 2.45480e+04 1.78555e+04 1.94595e+02 3.51102e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64453e+04 -2.51146e+03 -2.59119e+05 6.39552e+02 -1.44056e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58454e+04 -8.82108e+04 1.79801e+05 2.98917e+02 2.52601e+02 Constr. rmsd 3.03862e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7044999 vol min/aver 0.328! load imb.: force 13.5% pme mesh/force 1.095 Step Time 7045000 14090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50414e+03 2.46479e+04 1.78526e+04 2.03922e+02 3.28089e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59520e+04 -2.09910e+03 -2.59199e+05 6.75307e+02 -1.44182e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55736e+04 -8.86081e+04 1.79778e+05 2.97462e+02 -4.29461e+02 Constr. rmsd 2.93815e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7045999 vol min/aver 0.317! load imb.: force 9.5% pme mesh/force 1.110 Step Time 7046000 14092.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48955e+03 2.40808e+04 1.80463e+04 1.77457e+02 3.51349e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61400e+04 -2.68301e+03 -2.58570e+05 6.67916e+02 -1.44138e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54534e+04 -8.86845e+04 1.79641e+05 2.96819e+02 -4.84405e+02 Constr. rmsd 3.02695e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 7046999 vol min/aver 0.325! load imb.: force 11.0% pme mesh/force 1.114 Step Time 7047000 14094.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40470e+03 2.47070e+04 1.79411e+04 1.87190e+02 3.34882e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60861e+04 -2.61150e+03 -2.58596e+05 6.70405e+02 -1.43862e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56352e+04 -8.82269e+04 1.79764e+05 2.97792e+02 -3.06582e+02 Constr. rmsd 3.03494e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7047999 vol min/aver 0.364! load imb.: force 10.8% pme mesh/force 1.149 Step Time 7048000 14096.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48048e+03 2.45807e+04 1.79650e+04 1.99727e+02 3.45522e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62336e+04 -1.85178e+03 -2.59047e+05 6.36717e+02 -1.43348e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55853e+04 -8.77625e+04 1.79859e+05 2.97525e+02 4.02471e+02 Constr. rmsd 2.95477e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7048999 vol min/aver 0.356! load imb.: force 11.8% pme mesh/force 1.167 Step Time 7049000 14098.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59046e+03 2.45250e+04 1.77349e+04 1.89749e+02 3.36398e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61753e+04 -2.05317e+03 -2.59736e+05 6.25971e+02 -1.44584e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55144e+04 -8.90694e+04 1.79877e+05 2.97145e+02 2.99476e+02 Constr. rmsd 2.93825e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7049999 vol min/aver 0.345! load imb.: force 11.7% pme mesh/force 1.181 Step Time 7050000 14100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54452e+03 2.45826e+04 1.80791e+04 2.01145e+02 3.44857e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60900e+04 -2.53408e+03 -2.58219e+05 6.94568e+02 -1.43112e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54886e+04 -8.76234e+04 1.79830e+05 2.97007e+02 -1.19373e+02 Constr. rmsd 2.91316e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7050999 vol min/aver 0.350! load imb.: force 9.0% pme mesh/force 1.192 Step Time 7051000 14102.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55660e+03 2.44128e+04 1.79963e+04 1.96220e+02 3.44234e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62975e+04 -2.11182e+03 -2.59973e+05 6.62483e+02 -1.44521e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55103e+04 -8.90104e+04 1.79898e+05 2.97123e+02 8.26001e+01 Constr. rmsd 3.05218e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7051999 vol min/aver 0.348! load imb.: force 9.5% pme mesh/force 1.174 Step Time 7052000 14104.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51548e+03 2.43015e+04 1.79048e+04 2.01637e+02 3.50840e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62516e+04 -2.06298e+03 -2.59468e+05 6.15219e+02 -1.44232e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48637e+04 -8.93684e+04 1.79837e+05 2.93662e+02 -2.44291e+02 Constr. rmsd 2.97257e-06 DD step 7052999 vol min/aver 0.354 load imb.: force 11.3% pme mesh/force 1.127 Step Time 7053000 14106.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48069e+03 2.43314e+04 1.79017e+04 1.55883e+02 3.44209e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61850e+04 -2.32447e+03 -2.58384e+05 6.44148e+02 -1.43568e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58786e+04 -8.76892e+04 1.80000e+05 2.99094e+02 5.00325e+02 Constr. rmsd 3.02789e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7053999 vol min/aver 0.351! load imb.: force 9.9% pme mesh/force 1.105 Step Time 7054000 14108.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41967e+03 2.42961e+04 1.79561e+04 1.79262e+02 3.49679e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61384e+04 -2.11746e+03 -2.58568e+05 6.74794e+02 -1.43524e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54997e+04 -8.80244e+04 1.79822e+05 2.97066e+02 -3.32937e+02 Constr. rmsd 2.94261e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7054999 vol min/aver 0.349! load imb.: force 9.0% pme mesh/force 1.189 Step Time 7055000 14110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68772e+03 2.41386e+04 1.81452e+04 2.35875e+02 3.34770e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62034e+04 -2.53054e+03 -2.58801e+05 6.72831e+02 -1.43901e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45333e+04 -8.93673e+04 1.80053e+05 2.91893e+02 -3.81921e+02 Constr. rmsd 2.88088e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7055999 vol min/aver 0.346! load imb.: force 11.7% pme mesh/force 1.089 Step Time 7056000 14112.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60038e+03 2.48204e+04 1.77661e+04 1.69460e+02 3.44632e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62432e+04 -2.29443e+03 -2.58990e+05 6.20567e+02 -1.43618e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55387e+04 -8.80793e+04 1.80179e+05 2.97275e+02 1.67370e+02 Constr. rmsd 2.98959e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7056999 vol min/aver 0.352! load imb.: force 11.9% pme mesh/force 1.094 Step Time 7057000 14114.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68890e+03 2.41138e+04 1.79938e+04 2.00790e+02 3.41157e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59645e+04 -1.73550e+03 -2.59289e+05 6.18244e+02 -1.44033e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62901e+04 -8.77433e+04 1.80216e+05 3.01297e+02 3.59237e+02 Constr. rmsd 3.10140e-06 DD step 7057999 vol min/aver 0.334 load imb.: force 10.6% pme mesh/force 1.128 Step Time 7058000 14116.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56374e+03 2.45635e+04 1.79596e+04 1.77249e+02 3.39479e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60597e+04 -2.75920e+03 -2.58119e+05 6.19916e+02 -1.43540e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64274e+04 -8.71125e+04 1.80249e+05 3.02032e+02 -2.41016e+02 Constr. rmsd 3.11223e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 7058999 vol min/aver 0.339! load imb.: force 9.9% pme mesh/force 1.133 Step Time 7059000 14118.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43193e+03 2.41322e+04 1.77700e+04 1.92403e+02 3.48966e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63560e+04 -2.76865e+03 -2.58694e+05 6.34452e+02 -1.44456e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56880e+04 -8.87676e+04 1.80188e+05 2.98074e+02 -4.50455e+01 Constr. rmsd 3.00617e-06 DD step 7059999 vol min/aver 0.338 load imb.: force 12.1% pme mesh/force 1.191 Step Time 7060000 14120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34129e+03 2.40727e+04 1.80441e+04 1.70585e+02 3.47769e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61750e+04 -2.52541e+03 -2.59089e+05 6.46720e+02 -1.44686e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52741e+04 -8.94121e+04 1.80280e+05 2.95859e+02 -6.38836e+01 Constr. rmsd 3.07676e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7060999 vol min/aver 0.357! load imb.: force 11.7% pme mesh/force 1.085 Step Time 7061000 14122.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54626e+03 2.44998e+04 1.77708e+04 1.84161e+02 3.50334e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62851e+04 -3.09411e+03 -2.58812e+05 6.10973e+02 -1.44506e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52127e+04 -8.92930e+04 1.80288e+05 2.95530e+02 -4.92704e+02 Constr. rmsd 2.88542e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7061999 vol min/aver 0.344! load imb.: force 9.7% pme mesh/force 1.147 Step Time 7062000 14124.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64449e+03 2.45886e+04 1.79938e+04 2.19548e+02 3.43627e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60020e+04 -2.38517e+03 -2.58733e+05 6.35466e+02 -1.43598e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49933e+04 -8.86045e+04 1.80246e+05 2.94356e+02 -2.51067e+02 Constr. rmsd 2.94574e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7062999 vol min/aver 0.329! load imb.: force 9.0% pme mesh/force 1.154 Step Time 7063000 14126.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58930e+03 2.43831e+04 1.81734e+04 2.08506e+02 3.52000e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62470e+04 -2.51882e+03 -2.58225e+05 6.38367e+02 -1.42984e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55787e+04 -8.74051e+04 1.80062e+05 2.97489e+02 -5.00226e+02 Constr. rmsd 3.06673e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 7063999 vol min/aver 0.356! load imb.: force 10.1% pme mesh/force 1.154 Step Time 7064000 14128.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45858e+03 2.42960e+04 1.80225e+04 1.80945e+02 3.61152e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59867e+04 -1.83763e+03 -2.58820e+05 6.52915e+02 -1.43449e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53219e+04 -8.81268e+04 1.80046e+05 2.96115e+02 -5.57874e+01 Constr. rmsd 2.84622e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7064999 vol min/aver 0.341! load imb.: force 8.6% pme mesh/force 1.141 Step Time 7065000 14130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48702e+03 2.43768e+04 1.79862e+04 1.91046e+02 3.40097e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59163e+04 -2.00462e+03 -2.58700e+05 6.45948e+02 -1.43701e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55832e+04 -8.81174e+04 1.80268e+05 2.97513e+02 1.05504e+02 Constr. rmsd 2.97936e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7065999 vol min/aver 0.334! load imb.: force 8.1% pme mesh/force 1.142 Step Time 7066000 14132.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61195e+03 2.42545e+04 1.78608e+04 1.98535e+02 3.42949e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60620e+04 -2.50752e+03 -2.58252e+05 6.38416e+02 -1.43704e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57662e+04 -8.79380e+04 1.80282e+05 2.98493e+02 -1.97214e+02 Constr. rmsd 2.94522e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7066999 vol min/aver 0.346! load imb.: force 9.3% pme mesh/force 1.139 Step Time 7067000 14134.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38082e+03 2.41385e+04 1.81874e+04 2.59325e+02 3.53762e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61133e+04 -2.11921e+03 -2.58815e+05 6.49556e+02 -1.43668e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55710e+04 -8.80968e+04 1.80208e+05 2.97448e+02 -1.91891e+01 Constr. rmsd 3.00260e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7067999 vol min/aver 0.353! load imb.: force 10.3% pme mesh/force 1.143 Step Time 7068000 14136.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54733e+03 2.42429e+04 1.81604e+04 2.24215e+02 3.55456e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62693e+04 -2.07569e+03 -2.58895e+05 5.87502e+02 -1.43385e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57349e+04 -8.76499e+04 1.80418e+05 2.98325e+02 4.30888e+01 Constr. rmsd 3.05273e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7068999 vol min/aver 0.319! load imb.: force 18.1% pme mesh/force 1.067 Step Time 7069000 14138.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63083e+03 2.43700e+04 1.80621e+04 2.15241e+02 3.47772e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64630e+04 -2.59626e+03 -2.58122e+05 6.38175e+02 -1.42862e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59167e+04 -8.69449e+04 1.80473e+05 2.99299e+02 -4.43973e+02 Constr. rmsd 3.03753e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7069999 vol min/aver 0.353! load imb.: force 13.6% pme mesh/force 1.090 Step Time 7070000 14140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32604e+03 2.43371e+04 1.80662e+04 2.22257e+02 3.46661e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63166e+04 -2.00176e+03 -2.59086e+05 6.39956e+02 -1.43713e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54576e+04 -8.82556e+04 1.80528e+05 2.96841e+02 3.91533e+02 Constr. rmsd 2.92129e-06 DD step 7070999 vol min/aver 0.331 load imb.: force 10.1% pme mesh/force 1.083 Step Time 7071000 14142.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36443e+03 2.46899e+04 1.80357e+04 2.18540e+02 3.45377e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63452e+04 -2.08617e+03 -2.59238e+05 6.44575e+02 -1.43572e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59381e+04 -8.76340e+04 1.80507e+05 2.99413e+02 1.28311e+02 Constr. rmsd 2.99348e-06 DD step 7071999 vol min/aver 0.346 load imb.: force 10.6% pme mesh/force 1.077 Step Time 7072000 14144.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40356e+03 2.45551e+04 1.78287e+04 1.95824e+02 3.58775e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60653e+04 -2.27258e+03 -2.59019e+05 6.09935e+02 -1.44045e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54380e+04 -8.86072e+04 1.80559e+05 2.96736e+02 1.91001e+02 Constr. rmsd 3.11538e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 7072999 vol min/aver 0.343! load imb.: force 13.2% pme mesh/force 1.046 Step Time 7073000 14146.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43788e+03 2.46757e+04 1.79969e+04 1.85507e+02 3.55024e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64133e+04 -2.16579e+03 -2.58730e+05 6.37438e+02 -1.42999e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59133e+04 -8.70853e+04 1.80478e+05 2.99280e+02 -8.13159e+01 Constr. rmsd 3.22539e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7073999 vol min/aver 0.343! load imb.: force 11.0% pme mesh/force 1.069 Step Time 7074000 14148.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65053e+03 2.43896e+04 1.79743e+04 2.16424e+02 3.52046e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63234e+04 -2.05387e+03 -2.58895e+05 6.44726e+02 -1.43230e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62774e+04 -8.69522e+04 1.80505e+05 3.01229e+02 8.82270e+01 Constr. rmsd 3.00641e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7074999 vol min/aver 0.331! load imb.: force 8.4% pme mesh/force 1.087 Step Time 7075000 14150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36945e+03 2.42933e+04 1.79705e+04 1.98187e+02 3.43488e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59833e+04 -2.76544e+03 -2.58230e+05 6.29693e+02 -1.44116e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55525e+04 -8.85632e+04 1.80610e+05 2.97349e+02 3.67308e+01 Constr. rmsd 3.08401e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7075999 vol min/aver 0.327! load imb.: force 10.0% pme mesh/force 1.103 Step Time 7076000 14152.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42672e+03 2.40467e+04 1.79326e+04 1.90639e+02 3.42944e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60578e+04 -2.55174e+03 -2.58461e+05 6.62132e+02 -1.44267e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52346e+04 -8.90322e+04 1.80698e+05 2.95647e+02 -5.43415e+02 Constr. rmsd 3.16050e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 7076999 vol min/aver 0.340! load imb.: force 8.4% pme mesh/force 1.147 Step Time 7077000 14154.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57952e+03 2.43064e+04 1.78417e+04 1.59510e+02 3.39113e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59493e+04 -2.30060e+03 -2.59238e+05 6.33741e+02 -1.44677e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49741e+04 -8.97033e+04 1.80824e+05 2.94253e+02 -6.51812e+02 Constr. rmsd 2.95269e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7077999 vol min/aver 0.338! load imb.: force 11.7% pme mesh/force 1.103 Step Time 7078000 14156.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58937e+03 2.42898e+04 1.80327e+04 2.04519e+02 3.48960e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59348e+04 -2.64243e+03 -2.58390e+05 6.42117e+02 -1.43850e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54816e+04 -8.83682e+04 1.80888e+05 2.96969e+02 -2.31588e+02 Constr. rmsd 2.99291e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7078999 vol min/aver 0.321! load imb.: force 10.5% pme mesh/force 1.085 Step Time 7079000 14158.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63153e+03 2.48786e+04 1.80255e+04 1.90376e+02 3.35879e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60499e+04 -2.11158e+03 -2.58892e+05 6.45966e+02 -1.43223e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55333e+04 -8.76894e+04 1.80986e+05 2.97246e+02 -6.96037e+01 Constr. rmsd 3.08709e-06 DD step 7079999 vol min/aver 0.312 load imb.: force 8.0% pme mesh/force 1.107 Step Time 7080000 14160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62197e+03 2.46622e+04 1.80964e+04 1.54691e+02 3.50489e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59755e+04 -2.77883e+03 -2.58242e+05 6.08633e+02 -1.43397e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52285e+04 -8.81685e+04 1.81113e+05 2.95615e+02 3.67667e+02 Constr. rmsd 2.93235e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 7080999 vol min/aver 0.280! load imb.: force 10.5% pme mesh/force 1.116 Step Time 7081000 14162.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57211e+03 2.43038e+04 1.78575e+04 2.34385e+02 3.46098e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65059e+04 -2.73638e+03 -2.58656e+05 6.44767e+02 -1.43813e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54274e+04 -8.83855e+04 1.80902e+05 2.96679e+02 -5.05756e+02 Constr. rmsd 3.05308e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7081999 vol min/aver 0.255! load imb.: force 10.9% pme mesh/force 1.087 Step Time 7082000 14164.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56966e+03 2.46883e+04 1.79642e+04 2.08025e+02 3.44573e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60583e+04 -2.01565e+03 -2.58783e+05 6.15315e+02 -1.43249e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56687e+04 -8.75804e+04 1.80934e+05 2.97971e+02 2.21572e+02 Constr. rmsd 2.96339e-06 DD step 7082999 vol min/aver 0.274 load imb.: force 12.1% pme mesh/force 1.138 Step Time 7083000 14166.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51146e+03 2.44110e+04 1.78754e+04 1.71177e+02 3.40602e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62888e+04 -2.64917e+03 -2.58271e+05 6.54177e+02 -1.43602e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54551e+04 -8.81468e+04 1.80863e+05 2.96827e+02 5.94932e+01 Constr. rmsd 3.03640e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7083999 vol min/aver 0.259! load imb.: force 11.4% pme mesh/force 1.116 Step Time 7084000 14168.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52828e+03 2.49019e+04 1.78488e+04 1.88078e+02 3.41011e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62872e+04 -1.94972e+03 -2.58566e+05 6.19944e+02 -1.42731e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62289e+04 -8.65025e+04 1.81059e+05 3.00969e+02 -8.75820e+01 Constr. rmsd 3.11352e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7084999 vol min/aver 0.249! load imb.: force 10.8% pme mesh/force 1.095 Step Time 7085000 14170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50595e+03 2.42736e+04 1.78760e+04 2.00635e+02 3.36315e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61943e+04 -2.31927e+03 -2.58765e+05 5.96245e+02 -1.44074e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54123e+04 -8.86618e+04 1.81080e+05 2.96599e+02 -1.35581e+02 Constr. rmsd 2.99255e-06 DD step 7085999 vol min/aver 0.289 load imb.: force 9.1% pme mesh/force 1.088 Step Time 7086000 14172.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67929e+03 2.38983e+04 1.79176e+04 2.34619e+02 3.50424e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65421e+04 -2.24518e+03 -2.58789e+05 6.39374e+02 -1.43618e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47136e+04 -8.89049e+04 1.81033e+05 2.92859e+02 -5.03614e+01 Constr. rmsd 3.02072e-06 DD step 7086999 vol min/aver 0.301 load imb.: force 12.1% pme mesh/force 1.106 Step Time 7087000 14174.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62112e+03 2.45750e+04 1.77917e+04 2.13209e+02 3.53139e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62899e+04 -2.56650e+03 -2.58545e+05 6.07161e+02 -1.43482e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51715e+04 -8.83107e+04 1.81233e+05 2.95310e+02 2.22768e+02 Constr. rmsd 2.83488e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 7087999 vol min/aver 0.347! load imb.: force 11.2% pme mesh/force 1.104 Step Time 7088000 14176.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56161e+03 2.40177e+04 1.77742e+04 1.87472e+02 3.48570e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61586e+04 -2.42525e+03 -2.59424e+05 5.94038e+02 -1.45070e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49081e+04 -9.01621e+04 1.81223e+05 2.93900e+02 3.30142e+01 Constr. rmsd 2.90917e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7088999 vol min/aver 0.316! load imb.: force 7.8% pme mesh/force 1.125 Step Time 7089000 14178.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63531e+03 2.40080e+04 1.78280e+04 1.88210e+02 3.43699e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64412e+04 -1.99603e+03 -2.59792e+05 6.44565e+02 -1.44605e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53808e+04 -8.92246e+04 1.81277e+05 2.96430e+02 -2.44503e+02 Constr. rmsd 3.03566e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7089999 vol min/aver 0.318! load imb.: force 10.1% pme mesh/force 1.082 Step Time 7090000 14180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49036e+03 2.43079e+04 1.78783e+04 1.71143e+02 3.34564e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61934e+04 -1.63444e+03 -2.60402e+05 6.25576e+02 -1.45024e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54412e+04 -8.95832e+04 1.81506e+05 2.96753e+02 -9.32098e-01 Constr. rmsd 2.97438e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7090999 vol min/aver 0.306! load imb.: force 10.7% pme mesh/force 1.106 Step Time 7091000 14182.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48176e+03 2.44374e+04 1.78029e+04 1.78255e+02 3.47980e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60388e+04 -2.06899e+03 -2.59769e+05 6.15941e+02 -1.44803e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49696e+04 -8.98339e+04 1.81626e+05 2.94229e+02 2.60577e+02 Constr. rmsd 3.06611e-06 DD step 7091999 vol min/aver 0.314 load imb.: force 9.3% pme mesh/force 1.090 Step Time 7092000 14184.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58061e+03 2.40432e+04 1.77886e+04 1.77152e+02 3.52450e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61351e+04 -1.61211e+03 -2.59021e+05 6.29227e+02 -1.43755e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51755e+04 -8.85791e+04 1.81651e+05 2.95331e+02 4.48157e+02 Constr. rmsd 3.14040e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 7092999 vol min/aver 0.304! load imb.: force 10.5% pme mesh/force 1.081 Step Time 7093000 14186.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53224e+03 2.43184e+04 1.79256e+04 1.95179e+02 3.44149e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60462e+04 -3.08954e+03 -2.58186e+05 5.97613e+02 -1.44219e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54342e+04 -8.87845e+04 1.81708e+05 2.96716e+02 -9.31185e+02 Constr. rmsd 3.01972e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7093999 vol min/aver 0.308! load imb.: force 9.0% pme mesh/force 1.079 Step Time 7094000 14188.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53867e+03 2.43884e+04 1.79120e+04 1.80156e+02 3.43040e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58868e+04 -2.23447e+03 -2.59027e+05 6.02046e+02 -1.44323e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52009e+04 -8.91218e+04 1.81788e+05 2.95467e+02 -1.00255e+02 Constr. rmsd 3.12622e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7094999 vol min/aver 0.325! load imb.: force 10.1% pme mesh/force 1.102 Step Time 7095000 14190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55533e+03 2.43556e+04 1.79867e+04 2.01155e+02 3.37533e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61149e+04 -2.01594e+03 -2.59732e+05 5.88924e+02 -1.44571e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55335e+04 -8.90370e+04 1.81841e+05 2.97247e+02 -6.79076e+01 Constr. rmsd 2.99686e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7095999 vol min/aver 0.313! load imb.: force 9.2% pme mesh/force 1.128 Step Time 7096000 14192.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44970e+03 2.47320e+04 1.77338e+04 1.68832e+02 3.37851e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62838e+04 -2.94504e+03 -2.57947e+05 5.96910e+02 -1.43548e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54247e+04 -8.81236e+04 1.81654e+05 2.96665e+02 -3.85247e+02 Constr. rmsd 3.10208e-06 DD step 7096999 vol min/aver 0.309 load imb.: force 8.2% pme mesh/force 1.120 Step Time 7097000 14194.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64617e+03 2.44295e+04 1.77434e+04 2.02910e+02 3.41817e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63521e+04 -2.42861e+03 -2.59014e+05 6.79525e+02 -1.43971e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54341e+04 -8.85372e+04 1.81738e+05 2.96715e+02 -2.24749e+02 Constr. rmsd 2.95785e-06 DD step 7097999 vol min/aver 0.311 load imb.: force 9.4% pme mesh/force 1.096 Step Time 7098000 14196.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48852e+03 2.46380e+04 1.79467e+04 1.97155e+02 3.49671e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60423e+04 -2.44321e+03 -2.59306e+05 6.55365e+02 -1.44285e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47742e+04 -8.95105e+04 1.81818e+05 2.93183e+02 7.64252e+01 Constr. rmsd 3.05162e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7098999 vol min/aver 0.336! load imb.: force 9.1% pme mesh/force 1.082 Step Time 7099000 14198.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43389e+03 2.46422e+04 1.78133e+04 1.89011e+02 3.46669e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59558e+04 -2.96262e+03 -2.59002e+05 6.24733e+02 -1.44839e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53512e+04 -8.94882e+04 1.81986e+05 2.96272e+02 -1.12681e+02 Constr. rmsd 3.06566e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7099999 vol min/aver 0.345! load imb.: force 10.3% pme mesh/force 1.086 Step Time 7100000 14200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40583e+03 2.39615e+04 1.80147e+04 1.64897e+02 3.55597e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59445e+04 -2.21706e+03 -2.59489e+05 5.97788e+02 -1.45061e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48136e+04 -9.02477e+04 1.82059e+05 2.93394e+02 3.23771e+02 Constr. rmsd 3.00734e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7100999 vol min/aver 0.355! load imb.: force 7.5% pme mesh/force 1.177 Step Time 7101000 14202.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39945e+03 2.42865e+04 1.79060e+04 2.16700e+02 3.46562e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61994e+04 -2.07960e+03 -2.60438e+05 6.13226e+02 -1.45430e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49718e+04 -9.04585e+04 1.82146e+05 2.94241e+02 3.80733e+02 Constr. rmsd 2.86601e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7101999 vol min/aver 0.349! load imb.: force 9.4% pme mesh/force 1.181 Step Time 7102000 14204.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50411e+03 2.41691e+04 1.80291e+04 1.87087e+02 3.44761e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59629e+04 -2.19526e+03 -2.59598e+05 6.96043e+02 -1.44797e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47027e+04 -9.00944e+04 1.82084e+05 2.92800e+02 -1.77072e+02 Constr. rmsd 2.85834e-06 DD step 7102999 vol min/aver 0.343 load imb.: force 9.9% pme mesh/force 1.158 Step Time 7103000 14206.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50826e+03 2.43175e+04 1.81447e+04 2.26653e+02 3.44473e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59863e+04 -2.02680e+03 -2.59290e+05 6.43574e+02 -1.44045e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54818e+04 -8.85632e+04 1.82045e+05 2.96971e+02 3.42782e+01 Constr. rmsd 2.96323e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7103999 vol min/aver 0.328! load imb.: force 8.7% pme mesh/force 1.152 Step Time 7104000 14208.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50221e+03 2.44076e+04 1.78608e+04 1.91864e+02 3.55830e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59992e+04 -2.50663e+03 -2.58472e+05 6.34631e+02 -1.43824e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52950e+04 -8.85289e+04 1.82090e+05 2.95971e+02 3.20511e+02 Constr. rmsd 3.13634e-06 DD step 7104999 vol min/aver 0.339 load imb.: force 10.0% pme mesh/force 1.109 Step Time 7105000 14210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41771e+03 2.45598e+04 1.80731e+04 1.85950e+02 3.43134e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59459e+04 -2.37253e+03 -2.59674e+05 5.95173e+02 -1.44838e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52685e+04 -8.95693e+04 1.82295e+05 2.95829e+02 3.44018e+02 Constr. rmsd 2.82970e-06 DD step 7105999 vol min/aver 0.356 load imb.: force 11.5% pme mesh/force 1.040 Step Time 7106000 14212.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21447e+03 2.44925e+04 1.79831e+04 1.82559e+02 3.45688e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59534e+04 -2.49082e+03 -2.59004e+05 6.02712e+02 -1.44609e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50412e+04 -8.95683e+04 1.82196e+05 2.94612e+02 2.55542e+02 Constr. rmsd 3.08962e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 7106999 vol min/aver 0.353! load imb.: force 10.0% pme mesh/force 1.106 Step Time 7107000 14214.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33052e+03 2.44972e+04 1.78116e+04 1.61531e+02 3.47678e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59135e+04 -1.84395e+03 -2.59605e+05 6.51265e+02 -1.44606e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46974e+04 -8.99089e+04 1.82128e+05 2.92772e+02 3.16840e+02 Constr. rmsd 2.90042e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7107999 vol min/aver 0.346! load imb.: force 9.5% pme mesh/force 1.092 Step Time 7108000 14216.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54600e+03 2.43813e+04 1.79390e+04 1.49054e+02 3.52182e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59096e+04 -2.54076e+03 -2.59273e+05 5.92034e+02 -1.44775e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54570e+04 -8.93179e+04 1.81911e+05 2.96838e+02 -3.71543e+02 Constr. rmsd 3.05253e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7108999 vol min/aver 0.340! load imb.: force 13.3% pme mesh/force 1.133 Step Time 7109000 14218.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34556e+03 2.41023e+04 1.79580e+04 1.91549e+02 3.50357e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59080e+04 -2.31473e+03 -2.59259e+05 6.04591e+02 -1.44960e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53240e+04 -8.96359e+04 1.82011e+05 2.96126e+02 7.47992e+01 Constr. rmsd 2.99866e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7109999 vol min/aver 0.326! load imb.: force 9.0% pme mesh/force 1.139 Step Time 7110000 14220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49042e+03 2.41047e+04 1.79005e+04 1.99855e+02 3.42562e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59937e+04 -1.31215e+03 -2.60093e+05 5.55913e+02 -1.44734e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52014e+04 -8.95327e+04 1.82103e+05 2.95470e+02 1.15256e+02 Constr. rmsd 3.10481e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7110999 vol min/aver 0.346! load imb.: force 11.5% pme mesh/force 1.116 Step Time 7111000 14222.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47519e+03 2.41172e+04 1.79580e+04 1.80861e+02 3.50633e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58773e+04 -1.59863e+03 -2.59654e+05 6.27213e+02 -1.44511e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58383e+04 -8.86727e+04 1.82197e+05 2.98879e+02 2.33579e+02 Constr. rmsd 3.10714e-06 DD step 7111999 vol min/aver 0.345 load imb.: force 10.0% pme mesh/force 1.145 Step Time 7112000 14224.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47885e+03 2.43507e+04 1.79798e+04 2.47083e+02 3.41355e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58629e+04 -2.01840e+03 -2.59509e+05 6.07895e+02 -1.44587e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54433e+04 -8.91436e+04 1.82206e+05 2.96764e+02 -1.04918e+02 Constr. rmsd 2.98184e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7112999 vol min/aver 0.333! load imb.: force 9.9% pme mesh/force 1.130 Step Time 7113000 14226.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68367e+03 2.40785e+04 1.79512e+04 1.84935e+02 3.48833e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59129e+04 -2.79700e+03 -2.58252e+05 6.20019e+02 -1.44130e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47287e+04 -8.94009e+04 1.82292e+05 2.92940e+02 -1.71117e+02 Constr. rmsd 2.99362e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7113999 vol min/aver 0.327! load imb.: force 8.2% pme mesh/force 1.119 Step Time 7114000 14228.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60375e+03 2.42450e+04 1.77442e+04 2.01646e+02 3.49518e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57990e+04 -1.81908e+03 -2.58796e+05 6.69768e+02 -1.43857e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51813e+04 -8.86754e+04 1.82194e+05 2.95362e+02 1.24739e+02 Constr. rmsd 2.95583e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7114999 vol min/aver 0.324! load imb.: force 10.0% pme mesh/force 1.090 Step Time 7115000 14230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66120e+03 2.46609e+04 1.79749e+04 1.77779e+02 3.50455e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57236e+04 -2.71129e+03 -2.58514e+05 5.85498e+02 -1.43936e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51454e+04 -8.87911e+04 1.82314e+05 2.95170e+02 1.61566e+02 Constr. rmsd 3.12197e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7115999 vol min/aver 0.336! load imb.: force 8.8% pme mesh/force 1.077 Step Time 7116000 14232.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57865e+03 2.46643e+04 1.79469e+04 1.83345e+02 3.42182e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56043e+04 -2.13921e+03 -2.58770e+05 5.75978e+02 -1.43934e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44831e+04 -8.94509e+04 1.82455e+05 2.91625e+02 7.73722e+01 Constr. rmsd 3.12230e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 7116999 vol min/aver 0.311! load imb.: force 12.1% pme mesh/force 1.069 Step Time 7117000 14234.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34230e+03 2.42024e+04 1.76837e+04 2.43960e+02 3.42222e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58033e+04 -2.23462e+03 -2.58973e+05 6.15406e+02 -1.44894e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57579e+04 -8.91359e+04 1.82529e+05 2.98448e+02 2.45515e+02 Constr. rmsd 3.10483e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7117999 vol min/aver 0.320! load imb.: force 10.3% pme mesh/force 1.134 Step Time 7118000 14236.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60170e+03 2.43925e+04 1.80139e+04 1.48426e+02 3.48034e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58172e+04 -1.97211e+03 -2.59020e+05 6.02674e+02 -1.43936e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52674e+04 -8.86682e+04 1.82541e+05 2.95823e+02 2.58342e+02 Constr. rmsd 3.09117e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7118999 vol min/aver 0.318! load imb.: force 9.2% pme mesh/force 1.115 Step Time 7119000 14238.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54681e+03 2.41169e+04 1.79993e+04 1.91910e+02 3.51257e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58906e+04 -2.48208e+03 -2.58987e+05 6.54558e+02 -1.44556e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54505e+04 -8.91058e+04 1.82620e+05 2.96803e+02 2.62345e+02 Constr. rmsd 2.93302e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7119999 vol min/aver 0.296! load imb.: force 9.9% pme mesh/force 1.091 Step Time 7120000 14240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52827e+03 2.43304e+04 1.78689e+04 1.85532e+02 3.46808e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58035e+04 -2.70654e+03 -2.58014e+05 6.67654e+02 -1.43869e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54269e+04 -8.84417e+04 1.82610e+05 2.96677e+02 1.49625e+02 Constr. rmsd 3.09323e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7120999 vol min/aver 0.286! load imb.: force 12.0% pme mesh/force 1.114 Step Time 7121000 14242.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44330e+03 2.43105e+04 1.77552e+04 1.65201e+02 3.48765e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60590e+04 -2.67576e+03 -2.58766e+05 6.19859e+02 -1.44601e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53296e+04 -8.92710e+04 1.82549e+05 2.96156e+02 -1.44437e+02 Constr. rmsd 3.09449e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7121999 vol min/aver 0.293! load imb.: force 8.7% pme mesh/force 1.135 Step Time 7122000 14244.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37606e+03 2.42800e+04 1.79603e+04 2.08395e+02 3.52908e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60691e+04 -2.14332e+03 -2.59333e+05 6.41529e+02 -1.44412e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44720e+04 -8.99396e+04 1.82605e+05 2.91565e+02 5.77803e+02 Constr. rmsd 2.96354e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7122999 vol min/aver 0.290! load imb.: force 11.5% pme mesh/force 1.056 Step Time 7123000 14246.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44779e+03 2.45155e+04 1.78159e+04 1.87422e+02 3.40377e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56729e+04 -1.59947e+03 -2.59524e+05 6.32447e+02 -1.44447e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54833e+04 -8.89641e+04 1.82710e+05 2.96979e+02 -1.66699e+01 Constr. rmsd 3.05948e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7123999 vol min/aver 0.316! load imb.: force 8.6% pme mesh/force 1.063 Step Time 7124000 14248.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35581e+03 2.47343e+04 1.79266e+04 2.10468e+02 3.47950e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58424e+04 -1.90997e+03 -2.59299e+05 6.08222e+02 -1.44052e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53538e+04 -8.86980e+04 1.82909e+05 2.96285e+02 6.69245e+02 Constr. rmsd 3.03561e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7124999 vol min/aver 0.310! load imb.: force 12.1% pme mesh/force 1.063 Step Time 7125000 14250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58440e+03 2.43427e+04 1.77396e+04 1.80037e+02 3.43620e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57571e+04 -1.89979e+03 -2.59525e+05 5.98866e+02 -1.44786e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50426e+04 -8.97435e+04 1.83079e+05 2.94620e+02 2.21323e+02 Constr. rmsd 3.06916e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7125999 vol min/aver 0.335! load imb.: force 12.3% pme mesh/force 1.118 Step Time 7126000 14252.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59146e+03 2.42234e+04 1.79267e+04 1.92643e+02 3.53169e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60085e+04 -2.90908e+03 -2.58819e+05 6.61713e+02 -1.44592e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47181e+04 -8.98735e+04 1.82995e+05 2.92883e+02 1.62113e+02 Constr. rmsd 2.92148e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7126999 vol min/aver 0.350! load imb.: force 10.5% pme mesh/force 1.094 Step Time 7127000 14254.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49450e+03 2.43474e+04 1.78344e+04 1.85940e+02 3.48771e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60830e+04 -1.92300e+03 -2.60053e+05 6.41715e+02 -1.44901e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47091e+04 -9.01922e+04 1.83102e+05 2.92834e+02 1.06337e+02 Constr. rmsd 3.02351e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7127999 vol min/aver 0.341! load imb.: force 12.9% pme mesh/force 1.104 Step Time 7128000 14256.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56058e+03 2.38711e+04 1.80322e+04 1.72240e+02 3.48260e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58442e+04 -3.15803e+03 -2.58089e+05 6.28799e+02 -1.44655e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54425e+04 -8.92128e+04 1.83116e+05 2.96760e+02 -2.76575e+02 Constr. rmsd 2.99145e-06 DD step 7128999 vol min/aver 0.320 load imb.: force 14.9% pme mesh/force 1.122 Step Time 7129000 14258.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53479e+03 2.42182e+04 1.79277e+04 1.82259e+02 3.47762e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58827e+04 -2.61073e+03 -2.58367e+05 5.93414e+02 -1.44161e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52910e+04 -8.88699e+04 1.82969e+05 2.95949e+02 -3.33651e+02 Constr. rmsd 3.08548e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7129999 vol min/aver 0.320! load imb.: force 10.0% pme mesh/force 1.125 Step Time 7130000 14260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55052e+03 2.48059e+04 1.78156e+04 1.76495e+02 3.38726e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56643e+04 -2.45987e+03 -2.58461e+05 6.14901e+02 -1.43906e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61501e+04 -8.77560e+04 1.83126e+05 3.00547e+02 -4.26661e+02 Constr. rmsd 3.14687e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7130999 vol min/aver 0.323! load imb.: force 10.3% pme mesh/force 1.134 Step Time 7131000 14262.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40853e+03 2.42525e+04 1.78144e+04 1.91310e+02 3.53163e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60409e+04 -2.19038e+03 -2.58996e+05 6.08045e+02 -1.44339e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58838e+04 -8.84555e+04 1.82871e+05 2.99122e+02 -2.37070e+00 Constr. rmsd 3.03185e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7131999 vol min/aver 0.345! load imb.: force 7.7% pme mesh/force 1.116 Step Time 7132000 14264.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70547e+03 2.42091e+04 1.79501e+04 1.85670e+02 3.49524e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59676e+04 -1.95768e+03 -2.59287e+05 5.95376e+02 -1.44136e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56845e+04 -8.84518e+04 1.82954e+05 2.98056e+02 6.14519e+01 Constr. rmsd 3.00019e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 7132999 vol min/aver 0.336! load imb.: force 13.0% pme mesh/force 1.075 Step Time 7133000 14266.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50984e+03 2.41875e+04 1.80065e+04 1.60279e+02 3.49554e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59161e+04 -1.40598e+03 -2.59866e+05 6.62346e+02 -1.44334e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53710e+04 -8.89632e+04 1.83039e+05 2.96377e+02 -4.94662e+01 Constr. rmsd 2.93418e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7133999 vol min/aver 0.357! load imb.: force 11.3% pme mesh/force 1.073 Step Time 7134000 14268.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34745e+03 2.44409e+04 1.78525e+04 1.70523e+02 3.34554e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56296e+04 -2.61845e+03 -2.58926e+05 6.14440e+02 -1.45144e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50237e+04 -9.01203e+04 1.83224e+05 2.94519e+02 -2.50117e+02 Constr. rmsd 2.92066e-06 DD step 7134999 vol min/aver 0.330 load imb.: force 10.3% pme mesh/force 1.114 Step Time 7135000 14270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37955e+03 2.41431e+04 1.78206e+04 1.76994e+02 3.43016e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60028e+04 -2.24944e+03 -2.59562e+05 6.48777e+02 -1.45209e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46246e+04 -9.05844e+04 1.83285e+05 2.92382e+02 1.73777e+01 Constr. rmsd 2.89880e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7135999 vol min/aver 0.348! load imb.: force 12.9% pme mesh/force 1.089 Step Time 7136000 14272.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39128e+03 2.48587e+04 1.78624e+04 1.63030e+02 3.35571e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56857e+04 -2.86391e+03 -2.58706e+05 6.02119e+02 -1.44651e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60876e+04 -8.85637e+04 1.83268e+05 3.00213e+02 -6.62596e+02 Constr. rmsd 2.95301e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7136999 vol min/aver 0.335! load imb.: force 9.2% pme mesh/force 1.126 Step Time 7137000 14274.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53549e+03 2.40654e+04 1.79934e+04 1.70411e+02 3.45551e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60673e+04 -2.11890e+03 -2.59605e+05 6.31021e+02 -1.44805e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56567e+04 -8.91487e+04 1.83225e+05 2.97907e+02 -3.79652e+01 Constr. rmsd 3.07628e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7137999 vol min/aver 0.317! load imb.: force 11.9% pme mesh/force 1.089 Step Time 7138000 14276.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42094e+03 2.40666e+04 1.79174e+04 2.04288e+02 3.56045e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59421e+04 -2.19072e+03 -2.59107e+05 6.04189e+02 -1.44582e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49834e+04 -8.95982e+04 1.83134e+05 2.94303e+02 -7.03256e+01 Constr. rmsd 3.01088e-06 DD step 7138999 vol min/aver 0.320 load imb.: force 7.7% pme mesh/force 1.128 Step Time 7139000 14278.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31293e+03 2.41744e+04 1.79095e+04 1.63444e+02 3.42847e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60937e+04 -2.07023e+03 -2.59486e+05 6.06796e+02 -1.44867e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51780e+04 -8.96885e+04 1.83179e+05 2.95345e+02 -2.44940e+02 Constr. rmsd 3.09276e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7139999 vol min/aver 0.331! load imb.: force 12.3% pme mesh/force 1.111 Step Time 7140000 14280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54320e+03 2.45678e+04 1.79962e+04 1.99842e+02 3.40111e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56868e+04 -2.77068e+03 -2.58189e+05 6.63174e+02 -1.43901e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54378e+04 -8.84634e+04 1.83242e+05 2.96735e+02 -3.19993e+02 Constr. rmsd 3.12358e-06 DD step 7140999 vol min/aver 0.300 load imb.: force 9.3% pme mesh/force 1.159 Step Time 7141000 14282.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43534e+03 2.47375e+04 1.80025e+04 2.10451e+02 3.46037e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59389e+04 -1.99452e+03 -2.59325e+05 6.21318e+02 -1.43913e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56570e+04 -8.82565e+04 1.83329e+05 2.97908e+02 -7.38987e+01 Constr. rmsd 2.93779e-06 DD step 7141999 vol min/aver 0.301 load imb.: force 10.8% pme mesh/force 1.114 Step Time 7142000 14284.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60209e+03 2.44085e+04 1.80772e+04 1.88244e+02 3.51767e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59087e+04 -2.19113e+03 -2.59025e+05 5.97490e+02 -1.43916e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60229e+04 -8.78930e+04 1.83471e+05 2.99867e+02 3.44977e+02 Constr. rmsd 3.04251e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7142999 vol min/aver 0.301! load imb.: force 12.2% pme mesh/force 1.118 Step Time 7143000 14286.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44386e+03 2.42249e+04 1.79689e+04 2.15486e+02 3.43984e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57472e+04 -2.26261e+03 -2.58690e+05 6.28669e+02 -1.44284e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52963e+04 -8.89874e+04 1.83312e+05 2.95978e+02 7.37803e-01 Constr. rmsd 2.98289e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7143999 vol min/aver 0.330! load imb.: force 10.0% pme mesh/force 1.161 Step Time 7144000 14288.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53006e+03 2.44618e+04 1.81604e+04 1.79672e+02 3.44584e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57115e+04 -2.86096e+03 -2.58124e+05 6.18108e+02 -1.43877e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51860e+04 -8.86913e+04 1.83566e+05 2.95387e+02 -5.87386e+02 Constr. rmsd 2.91786e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7144999 vol min/aver 0.329! load imb.: force 10.4% pme mesh/force 1.110 Step Time 7145000 14290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60434e+03 2.44492e+04 1.80367e+04 2.17323e+02 3.52095e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58408e+04 -1.96354e+03 -2.59236e+05 5.96152e+02 -1.43935e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57446e+04 -8.81900e+04 1.83485e+05 2.98377e+02 2.47115e+02 Constr. rmsd 3.04171e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7145999 vol min/aver 0.328! load imb.: force 10.3% pme mesh/force 1.115 Step Time 7146000 14292.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50236e+03 2.46873e+04 1.80152e+04 1.79682e+02 3.56059e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61008e+04 -2.64229e+03 -2.58591e+05 5.83578e+02 -1.43603e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58088e+04 -8.77946e+04 1.83532e+05 2.98721e+02 -1.36245e+02 Constr. rmsd 3.02679e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7146999 vol min/aver 0.328! load imb.: force 9.2% pme mesh/force 1.109 Step Time 7147000 14294.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55664e+03 2.43195e+04 1.79060e+04 1.96716e+02 3.50795e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58745e+04 -2.65224e+03 -2.58096e+05 6.34326e+02 -1.43753e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54395e+04 -8.83131e+04 1.83468e+05 2.96744e+02 2.09067e+02 Constr. rmsd 3.17630e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7147999 vol min/aver 0.343! load imb.: force 9.6% pme mesh/force 1.097 Step Time 7148000 14296.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45334e+03 2.42319e+04 1.79419e+04 1.79672e+02 3.50200e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60548e+04 -2.50843e+03 -2.58030e+05 6.43556e+02 -1.43531e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53446e+04 -8.81865e+04 1.83534e+05 2.96236e+02 -3.88259e+02 Constr. rmsd 2.97951e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7148999 vol min/aver 0.327! load imb.: force 10.1% pme mesh/force 1.128 Step Time 7149000 14298.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52780e+03 2.44380e+04 1.78656e+04 1.93217e+02 3.44989e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59548e+04 -2.86696e+03 -2.57867e+05 5.96395e+02 -1.43708e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58468e+04 -8.78611e+04 1.83578e+05 2.98924e+02 -2.10277e+02 Constr. rmsd 3.02080e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7149999 vol min/aver 0.333! load imb.: force 9.7% pme mesh/force 1.113 Step Time 7150000 14300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43895e+03 2.44919e+04 1.79768e+04 1.92914e+02 3.56835e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58235e+04 -2.36937e+03 -2.58320e+05 5.86061e+02 -1.43611e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56999e+04 -8.79113e+04 1.83805e+05 2.98138e+02 3.77261e+02 Constr. rmsd 3.00704e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7150999 vol min/aver 0.350! load imb.: force 10.9% pme mesh/force 1.096 Step Time 7151000 14302.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38961e+03 2.46438e+04 1.79779e+04 2.17232e+02 3.39738e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57346e+04 -2.91794e+03 -2.57962e+05 6.16154e+02 -1.43903e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53915e+04 -8.85117e+04 1.83821e+05 2.96487e+02 -6.79919e+01 Constr. rmsd 3.09367e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7151999 vol min/aver 0.367! load imb.: force 11.2% pme mesh/force 1.120 Step Time 7152000 14304.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40326e+03 2.45037e+04 1.79785e+04 1.81157e+02 3.45818e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58280e+04 -2.09089e+03 -2.59132e+05 5.97803e+02 -1.44272e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56731e+04 -8.85989e+04 1.84024e+05 2.97994e+02 2.22152e+02 Constr. rmsd 3.07106e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 7152999 vol min/aver 0.344! load imb.: force 9.4% pme mesh/force 1.133 Step Time 7153000 14306.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35930e+03 2.45814e+04 1.78816e+04 1.70137e+02 3.45569e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57223e+04 -2.46693e+03 -2.59214e+05 6.51184e+02 -1.44859e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52762e+04 -8.95832e+04 1.83949e+05 2.95870e+02 -1.97350e+02 Constr. rmsd 3.09262e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 7153999 vol min/aver 0.343! load imb.: force 11.2% pme mesh/force 1.134 Step Time 7154000 14308.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43074e+03 2.45459e+04 1.81377e+04 2.26905e+02 3.37974e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58096e+04 -2.11209e+03 -2.58625e+05 6.39220e+02 -1.43567e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47844e+04 -8.87830e+04 1.83936e+05 2.93237e+02 -1.65833e+01 Constr. rmsd 2.98941e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7154999 vol min/aver 0.343! load imb.: force 11.2% pme mesh/force 1.185 Step Time 7155000 14310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50200e+03 2.38332e+04 1.81641e+04 1.80702e+02 3.53282e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58455e+04 -2.48677e+03 -2.58647e+05 6.54344e+02 -1.44421e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58155e+04 -8.86056e+04 1.83878e+05 2.98757e+02 -9.05431e+00 Constr. rmsd 2.97584e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 7155999 vol min/aver 0.354! load imb.: force 10.4% pme mesh/force 1.166 Step Time 7156000 14312.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55839e+03 2.46159e+04 1.79548e+04 2.07261e+02 3.47591e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56128e+04 -2.04709e+03 -2.58965e+05 6.28782e+02 -1.43959e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57429e+04 -8.82157e+04 1.83935e+05 2.98368e+02 -1.51975e+01 Constr. rmsd 2.99233e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7156999 vol min/aver 0.335! load imb.: force 9.8% pme mesh/force 1.079 Step Time 7157000 14314.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54746e+03 2.42334e+04 1.78859e+04 1.64081e+02 3.39059e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58714e+04 -2.37488e+03 -2.58702e+05 6.17936e+02 -1.44366e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53367e+04 -8.90295e+04 1.83941e+05 2.96194e+02 -2.30929e+01 Constr. rmsd 2.94569e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7157999 vol min/aver 0.341! load imb.: force 12.0% pme mesh/force 1.057 Step Time 7158000 14316.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38949e+03 2.45542e+04 1.79696e+04 1.71669e+02 3.42057e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56524e+04 -1.82439e+03 -2.59480e+05 6.28429e+02 -1.44518e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58035e+04 -8.87144e+04 1.84094e+05 2.98693e+02 2.43022e+02 Constr. rmsd 2.99176e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7158999 vol min/aver 0.346! load imb.: force 10.5% pme mesh/force 1.114 Step Time 7159000 14318.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45797e+03 2.42016e+04 1.80430e+04 2.09411e+02 3.49173e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56691e+04 -2.99346e+03 -2.58405e+05 6.31039e+02 -1.44694e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53907e+04 -8.93035e+04 1.84025e+05 2.96483e+02 -2.74592e+02 Constr. rmsd 2.92915e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7159999 vol min/aver 0.322! load imb.: force 8.8% pme mesh/force 1.103 Step Time 7160000 14320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68120e+03 2.41043e+04 1.81169e+04 2.00518e+02 3.43724e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56434e+04 -2.58171e+03 -2.58758e+05 6.07965e+02 -1.44548e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54914e+04 -8.90570e+04 1.84193e+05 2.97022e+02 -1.33732e+02 Constr. rmsd 3.04240e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7160999 vol min/aver 0.324! load imb.: force 9.9% pme mesh/force 1.112 Step Time 7161000 14322.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41206e+03 2.42740e+04 1.80823e+04 1.73541e+02 3.41702e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56120e+04 -1.95262e+03 -2.59148e+05 6.19914e+02 -1.44510e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55890e+04 -8.89209e+04 1.84209e+05 2.97545e+02 4.74138e+01 Constr. rmsd 3.04251e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 7161999 vol min/aver 0.338! load imb.: force 10.0% pme mesh/force 1.085 Step Time 7162000 14324.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53422e+03 2.44214e+04 1.81653e+04 2.10983e+02 3.48420e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56219e+04 -2.11258e+03 -2.59257e+05 6.14643e+02 -1.44317e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47701e+04 -8.95473e+04 1.84231e+05 2.93161e+02 -1.10759e+02 Constr. rmsd 2.88192e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7162999 vol min/aver 0.298! load imb.: force 9.7% pme mesh/force 1.138 Step Time 7163000 14326.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42666e+03 2.40217e+04 1.80855e+04 1.50345e+02 3.48435e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58971e+04 -2.15417e+03 -2.59031e+05 6.18116e+02 -1.44502e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60849e+04 -8.84168e+04 1.84154e+05 3.00198e+02 4.14389e+02 Constr. rmsd 3.10497e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7163999 vol min/aver 0.302! load imb.: force 14.6% pme mesh/force 1.061 Step Time 7164000 14328.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36627e+03 2.42883e+04 1.81083e+04 1.93523e+02 3.40285e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53788e+04 -2.55043e+03 -2.58366e+05 6.13787e+02 -1.44564e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53896e+04 -8.91745e+04 1.84121e+05 2.96477e+02 -2.85760e+02 Constr. rmsd 2.98194e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 7164999 vol min/aver 0.294! load imb.: force 9.1% pme mesh/force 1.112 Step Time 7165000 14330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57904e+03 2.43598e+04 1.80017e+04 1.65545e+02 3.41368e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54499e+04 -2.22081e+03 -2.58408e+05 6.10486e+02 -1.44048e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45279e+04 -8.95205e+04 1.84204e+05 2.91865e+02 -6.02304e+02 Constr. rmsd 2.95816e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 7165999 vol min/aver 0.307! load imb.: force 10.8% pme mesh/force 1.138 Step Time 7166000 14332.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71254e+03 2.40423e+04 1.81457e+04 1.76360e+02 3.52517e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54683e+04 -2.49897e+03 -2.58331e+05 6.43892e+02 -1.44116e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56052e+04 -8.85105e+04 1.84339e+05 2.97631e+02 2.87208e+02 Constr. rmsd 3.05752e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7166999 vol min/aver 0.320! load imb.: force 14.1% pme mesh/force 1.131 Step Time 7167000 14334.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69522e+03 2.40098e+04 1.79328e+04 1.92313e+02 3.43590e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53674e+04 -2.29830e+03 -2.58810e+05 6.13778e+02 -1.44861e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45361e+04 -9.03252e+04 1.84398e+05 2.91909e+02 -6.26300e+01 Constr. rmsd 3.00643e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7167999 vol min/aver 0.316! load imb.: force 11.2% pme mesh/force 1.136 Step Time 7168000 14336.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57524e+03 2.42442e+04 1.80621e+04 2.17263e+02 3.42497e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56211e+04 -1.95236e+03 -2.59485e+05 6.24847e+02 -1.44667e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43875e+04 -9.02798e+04 1.84425e+05 2.91113e+02 -3.08288e+02 Constr. rmsd 2.74228e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7168999 vol min/aver 0.336! load imb.: force 13.5% pme mesh/force 1.113 Step Time 7169000 14338.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47708e+03 2.43695e+04 1.79389e+04 1.71158e+02 3.37266e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54383e+04 -2.21538e+03 -2.59385e+05 6.08413e+02 -1.45225e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50186e+04 -9.02061e+04 1.84412e+05 2.94491e+02 -3.93546e+02 Constr. rmsd 3.06332e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 7169999 vol min/aver 0.319! load imb.: force 8.4% pme mesh/force 1.143 Step Time 7170000 14340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53551e+03 2.43100e+04 1.77564e+04 1.98073e+02 3.33711e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57754e+04 -2.67201e+03 -2.59306e+05 6.06347e+02 -1.45459e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50817e+04 -9.03774e+04 1.84513e+05 2.94829e+02 -5.60514e+02 Constr. rmsd 3.05204e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7170999 vol min/aver 0.344! load imb.: force 8.9% pme mesh/force 1.112 Step Time 7171000 14342.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55891e+03 2.43085e+04 1.79140e+04 1.92753e+02 3.51974e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57775e+04 -2.79254e+03 -2.58738e+05 6.37630e+02 -1.44621e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51648e+04 -8.94567e+04 1.84699e+05 2.95274e+02 -1.53793e+02 Constr. rmsd 2.92805e-06 DD step 7171999 vol min/aver 0.326 load imb.: force 11.1% pme mesh/force 1.132 Step Time 7172000 14344.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64497e+03 2.46214e+04 1.80257e+04 1.94935e+02 3.53339e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57213e+04 -1.99054e+03 -2.59032e+05 6.24168e+02 -1.43656e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54318e+04 -8.82244e+04 1.84823e+05 2.96703e+02 5.75733e+02 Constr. rmsd 3.15469e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7172999 vol min/aver 0.320! load imb.: force 10.3% pme mesh/force 1.146 Step Time 7173000 14346.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68572e+03 2.44791e+04 1.81257e+04 1.55065e+02 3.48666e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58495e+04 -2.25318e+03 -2.59289e+05 6.56321e+02 -1.44105e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54757e+04 -8.86289e+04 1.84863e+05 2.96938e+02 -1.30744e+02 Constr. rmsd 2.99247e-06 DD step 7173999 vol min/aver 0.312 load imb.: force 10.5% pme mesh/force 1.121 Step Time 7174000 14348.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48702e+03 2.44084e+04 1.81993e+04 1.94458e+02 3.42677e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57801e+04 -2.47095e+03 -2.58279e+05 6.37550e+02 -1.43616e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62589e+04 -8.73570e+04 1.84879e+05 3.01130e+02 2.67579e+02 Constr. rmsd 2.97870e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 7174999 vol min/aver 0.307! load imb.: force 8.2% pme mesh/force 1.115 Step Time 7175000 14350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.73178e+03 2.42626e+04 1.79018e+04 2.00612e+02 3.48502e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59364e+04 -2.42252e+03 -2.58352e+05 6.03218e+02 -1.43654e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.67726e+04 -8.68810e+04 1.84767e+05 3.03880e+02 -7.93190e+01 Constr. rmsd 3.13820e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7175999 vol min/aver 0.315! load imb.: force 11.7% pme mesh/force 1.071 Step Time 7176000 14352.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39676e+03 2.39750e+04 1.80635e+04 1.92416e+02 3.53242e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56545e+04 -2.30689e+03 -2.58386e+05 6.50089e+02 -1.44228e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55514e+04 -8.86768e+04 1.84764e+05 2.97343e+02 3.18419e+02 Constr. rmsd 3.14052e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7176999 vol min/aver 0.350! load imb.: force 11.2% pme mesh/force 1.109 Step Time 7177000 14354.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53786e+03 2.46483e+04 1.79623e+04 1.76838e+02 3.46470e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58834e+04 -1.84005e+03 -2.59564e+05 6.65154e+02 -1.44066e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55858e+04 -8.84798e+04 1.84774e+05 2.97527e+02 3.82104e+02 Constr. rmsd 2.97565e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 7177999 vol min/aver 0.335! load imb.: force 7.7% pme mesh/force 1.126 Step Time 7178000 14356.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52511e+03 2.42080e+04 1.80169e+04 1.83122e+02 3.51704e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60274e+04 -2.04998e+03 -2.59581e+05 5.94769e+02 -1.44558e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54598e+04 -8.90983e+04 1.84892e+05 2.96853e+02 3.59320e+01 Constr. rmsd 3.09160e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7178999 vol min/aver 0.310! load imb.: force 9.7% pme mesh/force 1.077 Step Time 7179000 14358.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57394e+03 2.43224e+04 1.81907e+04 1.63048e+02 3.50568e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58835e+04 -2.31982e+03 -2.59040e+05 6.20905e+02 -1.44100e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60708e+04 -8.80292e+04 1.84955e+05 3.00123e+02 -1.02540e+02 Constr. rmsd 3.01480e-06 DD step 7179999 vol min/aver 0.310 load imb.: force 8.7% pme mesh/force 1.101 Step Time 7180000 14360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54193e+03 2.43754e+04 1.81175e+04 1.60289e+02 3.47410e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58490e+04 -2.37067e+03 -2.59395e+05 5.94732e+02 -1.44653e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63418e+04 -8.83109e+04 1.84982e+05 3.01574e+02 -1.93394e+01 Constr. rmsd 3.11980e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7180999 vol min/aver 0.323! load imb.: force 8.7% pme mesh/force 1.111 Step Time 7181000 14362.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59474e+03 2.42871e+04 1.80412e+04 1.93131e+02 3.42688e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58479e+04 -2.67296e+03 -2.58509e+05 6.32630e+02 -1.44158e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51743e+04 -8.89838e+04 1.84987e+05 2.95324e+02 -4.81861e+01 Constr. rmsd 3.00922e-06 DD step 7181999 vol min/aver 0.340 load imb.: force 8.6% pme mesh/force 1.076 Step Time 7182000 14364.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60543e+03 2.43510e+04 1.80298e+04 1.92937e+02 3.39114e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59053e+04 -2.43417e+03 -2.58440e+05 6.04525e+02 -1.43794e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51546e+04 -8.86390e+04 1.85032e+05 2.95219e+02 8.23080e+01 Constr. rmsd 2.94161e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7182999 vol min/aver 0.335! load imb.: force 11.4% pme mesh/force 1.069 Step Time 7183000 14366.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47462e+03 2.40475e+04 1.79644e+04 1.90898e+02 3.34958e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59684e+04 -2.39717e+03 -2.59216e+05 6.29005e+02 -1.44989e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56304e+04 -8.93582e+04 1.85019e+05 2.97766e+02 1.81057e+02 Constr. rmsd 2.94113e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7183999 vol min/aver 0.333! load imb.: force 10.2% pme mesh/force 1.083 Step Time 7184000 14368.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44188e+03 2.41835e+04 1.79552e+04 1.67490e+02 3.49952e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58892e+04 -2.26018e+03 -2.59030e+05 6.35329e+02 -1.44519e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51493e+04 -8.93693e+04 1.84960e+05 2.95191e+02 7.45465e+01 Constr. rmsd 2.83373e-06 DD step 7184999 vol min/aver 0.309 load imb.: force 8.1% pme mesh/force 1.080 Step Time 7185000 14370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39133e+03 2.41072e+04 1.80197e+04 1.44701e+02 3.47178e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59011e+04 -2.11111e+03 -2.58898e+05 6.48648e+02 -1.44325e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58374e+04 -8.84875e+04 1.84987e+05 2.98874e+02 1.72763e+02 Constr. rmsd 3.13200e-06 DD step 7185999 vol min/aver 0.307 load imb.: force 13.3% pme mesh/force 1.107 Step Time 7186000 14372.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36385e+03 2.44646e+04 1.79018e+04 1.75227e+02 3.37699e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58435e+04 -2.90974e+03 -2.58541e+05 6.30095e+02 -1.44694e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58636e+04 -8.88307e+04 1.85114e+05 2.99014e+02 1.19121e+01 Constr. rmsd 2.98907e-06 DD step 7186999 vol min/aver 0.333 load imb.: force 15.0% pme mesh/force 1.074 Step Time 7187000 14374.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61764e+03 2.44394e+04 1.80075e+04 1.77722e+02 3.51900e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61462e+04 -2.76999e+03 -2.58353e+05 6.25025e+02 -1.43590e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53601e+04 -8.82303e+04 1.85256e+05 2.96319e+02 1.65373e+02 Constr. rmsd 2.95725e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7187999 vol min/aver 0.318! load imb.: force 9.1% pme mesh/force 1.108 Step Time 7188000 14376.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65362e+03 2.44578e+04 1.78187e+04 1.79554e+02 3.47362e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60342e+04 -2.37875e+03 -2.58653e+05 5.94566e+02 -1.43820e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61515e+04 -8.76686e+04 1.85173e+05 3.00555e+02 -1.78658e+02 Constr. rmsd 3.00749e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 7188999 vol min/aver 0.322! load imb.: force 12.0% pme mesh/force 1.122 Step Time 7189000 14378.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49843e+03 2.42737e+04 1.79487e+04 2.38158e+02 3.43460e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59486e+04 -2.19677e+03 -2.58892e+05 6.50782e+02 -1.44096e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52549e+04 -8.88408e+04 1.85102e+05 2.95756e+02 -3.34763e+01 Constr. rmsd 3.06133e-06 DD step 7189999 vol min/aver 0.328 load imb.: force 11.0% pme mesh/force 1.071 Step Time 7190000 14380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70307e+03 2.47462e+04 1.80288e+04 1.52403e+02 3.41727e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57651e+04 -2.37636e+03 -2.58276e+05 6.09623e+02 -1.43230e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60178e+04 -8.72122e+04 1.85244e+05 2.99839e+02 -1.79516e+02 Constr. rmsd 2.94061e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7190999 vol min/aver 0.312! load imb.: force 12.0% pme mesh/force 1.083 Step Time 7191000 14382.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44737e+03 2.46253e+04 1.79094e+04 1.94837e+02 3.39261e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58630e+04 -1.91630e+03 -2.59445e+05 6.27417e+02 -1.44301e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52591e+04 -8.90423e+04 1.85315e+05 2.95779e+02 1.91457e+02 Constr. rmsd 3.05973e-06 DD step 7191999 vol min/aver 0.301 load imb.: force 10.4% pme mesh/force 1.115 Step Time 7192000 14384.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48814e+03 2.43024e+04 1.78882e+04 1.95925e+02 3.31014e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55905e+04 -2.24124e+03 -2.58401e+05 6.21767e+02 -1.44246e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52759e+04 -8.89697e+04 1.85194e+05 2.95868e+02 -3.60741e+02 Constr. rmsd 2.94680e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7192999 vol min/aver 0.313! load imb.: force 10.8% pme mesh/force 1.108 Step Time 7193000 14386.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58189e+03 2.49416e+04 1.79252e+04 1.71494e+02 3.31767e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56997e+04 -2.22790e+03 -2.58642e+05 6.22807e+02 -1.43609e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47476e+04 -8.88617e+04 1.85339e+05 2.93040e+02 -1.78150e+02 Constr. rmsd 2.95671e-06 DD step 7193999 vol min/aver 0.292 load imb.: force 10.1% pme mesh/force 1.090 Step Time 7194000 14388.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29877e+03 2.38455e+04 1.80846e+04 1.60316e+02 3.43015e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60187e+04 -2.44127e+03 -2.59448e+05 6.19224e+02 -1.45432e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44625e+04 -9.09694e+04 1.85312e+05 2.91515e+02 -1.89670e+02 Constr. rmsd 2.98777e-06 DD step 7194999 vol min/aver 0.304 load imb.: force 10.7% pme mesh/force 1.123 Step Time 7195000 14390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34073e+03 2.42217e+04 1.82529e+04 1.80244e+02 3.51556e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57626e+04 -2.77555e+03 -2.58541e+05 6.24524e+02 -1.44419e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55547e+04 -8.88639e+04 1.85271e+05 2.97361e+02 -2.11252e+01 Constr. rmsd 3.16772e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7195999 vol min/aver 0.302! load imb.: force 9.5% pme mesh/force 1.115 Step Time 7196000 14392.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40318e+03 2.42984e+04 1.78202e+04 1.62619e+02 3.41054e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55142e+04 -2.40932e+03 -2.58688e+05 6.31484e+02 -1.44857e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48396e+04 -9.00171e+04 1.85316e+05 2.93533e+02 -3.42187e+02 Constr. rmsd 2.94135e-06 DD step 7196999 vol min/aver 0.275 load imb.: force 10.4% pme mesh/force 1.094 Step Time 7197000 14394.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42501e+03 2.41850e+04 1.80142e+04 2.09156e+02 3.36404e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56940e+04 -2.82494e+03 -2.58466e+05 6.37244e+02 -1.44762e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51049e+04 -8.96574e+04 1.85476e+05 2.94953e+02 -3.34569e+02 Constr. rmsd 2.97703e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7197999 vol min/aver 0.279! load imb.: force 12.6% pme mesh/force 1.107 Step Time 7198000 14396.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45404e+03 2.45745e+04 1.81117e+04 1.88571e+02 3.39384e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57648e+04 -2.67267e+03 -2.58724e+05 6.41727e+02 -1.44267e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48574e+04 -8.94100e+04 1.85634e+05 2.93628e+02 1.89833e+02 Constr. rmsd 2.95314e-06 DD step 7198999 vol min/aver 0.305 load imb.: force 14.9% pme mesh/force 1.055 Step Time 7199000 14398.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30166e+03 2.46324e+04 1.80104e+04 1.89734e+02 3.50127e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58109e+04 -2.23320e+03 -2.59405e+05 6.35162e+02 -1.44556e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54472e+04 -8.91093e+04 1.85659e+05 2.96785e+02 6.48965e+02 Constr. rmsd 3.08224e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7199999 vol min/aver 0.291! load imb.: force 11.6% pme mesh/force 1.095 Step Time 7200000 14400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53555e+03 2.42009e+04 1.77144e+04 1.97373e+02 3.43592e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57864e+04 -2.54177e+03 -2.58660e+05 6.10646e+02 -1.44720e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52959e+04 -8.94245e+04 1.85664e+05 2.95975e+02 -1.42663e+02 Constr. rmsd 2.97252e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7200999 vol min/aver 0.283! load imb.: force 11.5% pme mesh/force 1.091 Step Time 7201000 14402.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52702e+03 2.40742e+04 1.82045e+04 1.87262e+02 3.43627e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58917e+04 -1.95917e+03 -2.59662e+05 6.04452e+02 -1.44696e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51307e+04 -8.95651e+04 1.85689e+05 2.95091e+02 4.82606e+02 Constr. rmsd 2.97930e-06 DD step 7201999 vol min/aver 0.277 load imb.: force 13.7% pme mesh/force 1.090 Step Time 7202000 14404.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38336e+03 2.42731e+04 1.81162e+04 2.18173e+02 3.49205e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56575e+04 -2.70332e+03 -2.59535e+05 6.39391e+02 -1.45458e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51727e+04 -9.02855e+04 1.85742e+05 2.95316e+02 4.90754e+02 Constr. rmsd 3.01458e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7202999 vol min/aver 0.274! load imb.: force 10.7% pme mesh/force 1.086 Step Time 7203000 14406.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59476e+03 2.41783e+04 1.80012e+04 2.02984e+02 3.45317e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57841e+04 -2.08945e+03 -2.59702e+05 5.77588e+02 -1.44999e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52288e+04 -8.97705e+04 1.85773e+05 2.95616e+02 2.87388e+02 Constr. rmsd 2.94650e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 7203999 vol min/aver 0.281! load imb.: force 8.5% pme mesh/force 1.099 Step Time 7204000 14408.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53166e+03 2.41310e+04 1.80792e+04 1.86831e+02 3.43631e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59112e+04 -1.88441e+03 -2.59561e+05 5.74617e+02 -1.44595e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53427e+04 -8.92520e+04 1.85802e+05 2.96226e+02 4.95787e+01 Constr. rmsd 3.13556e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7204999 vol min/aver 0.311! load imb.: force 9.1% pme mesh/force 1.099 Step Time 7205000 14410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61126e+03 2.44730e+04 1.80252e+04 1.40778e+02 3.42431e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58305e+04 -2.03252e+03 -2.59035e+05 6.22160e+02 -1.43940e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52374e+04 -8.87026e+04 1.85903e+05 2.95662e+02 1.89438e+02 Constr. rmsd 3.04429e-06 DD step 7205999 vol min/aver 0.314 load imb.: force 11.5% pme mesh/force 1.082 Step Time 7206000 14412.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50886e+03 2.46178e+04 1.80049e+04 1.46497e+02 3.45127e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56161e+04 -2.04090e+03 -2.59133e+05 6.22986e+02 -1.44206e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57907e+04 -8.84149e+04 1.85939e+05 2.98624e+02 -2.13857e+02 Constr. rmsd 3.00122e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7206999 vol min/aver 0.331! load imb.: force 8.3% pme mesh/force 1.178 Step Time 7207000 14414.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56977e+03 2.46072e+04 1.79986e+04 2.15701e+02 3.46807e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56263e+04 -2.59283e+03 -2.58335e+05 6.69991e+02 -1.43772e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57187e+04 -8.80536e+04 1.85957e+05 2.98239e+02 4.19836e+02 Constr. rmsd 3.12692e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7207999 vol min/aver 0.311! load imb.: force 12.1% pme mesh/force 1.123 Step Time 7208000 14416.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61191e+03 2.47896e+04 1.79432e+04 1.85857e+02 3.48403e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57897e+04 -1.78020e+03 -2.58731e+05 5.99324e+02 -1.43107e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62000e+04 -8.69072e+04 1.85910e+05 3.00815e+02 2.48711e+02 Constr. rmsd 3.12333e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 7208999 vol min/aver 0.306! load imb.: force 9.5% pme mesh/force 1.106 Step Time 7209000 14418.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.90675e+03 2.43850e+04 1.80334e+04 1.85790e+02 3.39936e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55982e+04 -2.84020e+03 -2.57908e+05 5.88684e+02 -1.43651e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60106e+04 -8.76400e+04 1.85883e+05 2.99801e+02 -6.95463e+02 Constr. rmsd 3.14518e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7209999 vol min/aver 0.324! load imb.: force 11.3% pme mesh/force 1.164 Step Time 7210000 14420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48481e+03 2.42381e+04 1.80811e+04 1.78669e+02 3.50499e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58586e+04 -2.21687e+03 -2.58888e+05 5.84760e+02 -1.44173e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58612e+04 -8.83122e+04 1.85821e+05 2.99001e+02 -2.31408e+02 Constr. rmsd 3.09321e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 7210999 vol min/aver 0.298! load imb.: force 11.3% pme mesh/force 1.103 Step Time 7211000 14422.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45872e+03 2.43960e+04 1.79896e+04 1.82777e+02 3.46463e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56059e+04 -1.61828e+03 -2.58981e+05 5.85400e+02 -1.43916e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64605e+04 -8.74555e+04 1.85703e+05 3.02209e+02 3.11625e+02 Constr. rmsd 3.05665e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7211999 vol min/aver 0.314! load imb.: force 9.9% pme mesh/force 1.166 Step Time 7212000 14424.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58311e+03 2.41150e+04 1.80381e+04 1.63880e+02 3.48911e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56774e+04 -1.88411e+03 -2.58793e+05 6.00214e+02 -1.44010e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59632e+04 -8.80469e+04 1.85730e+05 2.99547e+02 -1.74607e+02 Constr. rmsd 3.00991e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7212999 vol min/aver 0.315! load imb.: force 11.1% pme mesh/force 1.114 Step Time 7213000 14426.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31704e+03 2.47007e+04 1.81154e+04 1.74290e+02 3.37868e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55264e+04 -2.35619e+03 -2.59094e+05 6.43513e+02 -1.44594e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49921e+04 -8.96020e+04 1.85905e+05 2.94349e+02 7.41403e+01 Constr. rmsd 3.02187e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7213999 vol min/aver 0.346! load imb.: force 13.2% pme mesh/force 1.085 Step Time 7214000 14428.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30744e+03 2.42516e+04 1.80310e+04 1.80494e+02 3.30915e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53717e+04 -2.49233e+03 -2.58035e+05 6.18759e+02 -1.44457e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49966e+04 -8.94609e+04 1.85870e+05 2.94373e+02 -3.50580e+02 Constr. rmsd 2.95848e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7214999 vol min/aver 0.316! load imb.: force 8.5% pme mesh/force 1.116 Step Time 7215000 14430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34863e+03 2.43548e+04 1.80569e+04 1.73459e+02 3.54855e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57237e+04 -2.52333e+03 -2.57885e+05 6.32926e+02 -1.43569e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50839e+04 -8.84853e+04 1.85882e+05 2.94841e+02 -1.75095e+01 Constr. rmsd 2.96713e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7215999 vol min/aver 0.323! load imb.: force 9.9% pme mesh/force 1.146 Step Time 7216000 14432.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64653e+03 2.44574e+04 1.81227e+04 1.24620e+02 3.36311e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54138e+04 -2.26333e+03 -2.58487e+05 6.05944e+02 -1.44017e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55135e+04 -8.85030e+04 1.85805e+05 2.97140e+02 -4.70624e+02 Constr. rmsd 2.94328e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 7216999 vol min/aver 0.310! load imb.: force 13.6% pme mesh/force 1.101 Step Time 7217000 14434.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58590e+03 2.41255e+04 1.79916e+04 2.09238e+02 3.47126e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55941e+04 -2.01450e+03 -2.58771e+05 6.20764e+02 -1.44188e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46173e+04 -8.95703e+04 1.85804e+05 2.92343e+02 -1.91354e+02 Constr. rmsd 2.98637e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 7217999 vol min/aver 0.326! load imb.: force 9.7% pme mesh/force 1.129 Step Time 7218000 14436.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60644e+03 2.43088e+04 1.79065e+04 1.81809e+02 3.50680e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56033e+04 -1.93895e+03 -2.58789e+05 6.22814e+02 -1.43991e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58647e+04 -8.81266e+04 1.86001e+05 2.99020e+02 5.65724e+02 Constr. rmsd 3.04362e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7218999 vol min/aver 0.318! load imb.: force 10.0% pme mesh/force 1.090 Step Time 7219000 14438.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46244e+03 2.42775e+04 1.80304e+04 1.91049e+02 3.39190e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55743e+04 -2.44143e+03 -2.58809e+05 6.01133e+02 -1.44722e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45038e+04 -9.02185e+04 1.86255e+05 2.91736e+02 7.57044e+01 Constr. rmsd 2.90234e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7219999 vol min/aver 0.309! load imb.: force 11.3% pme mesh/force 1.093 Step Time 7220000 14440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36085e+03 2.43760e+04 1.78893e+04 1.68293e+02 3.49273e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58786e+04 -2.61227e+03 -2.58676e+05 6.05417e+02 -1.44517e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48389e+04 -8.96779e+04 1.86234e+05 2.93530e+02 -1.18728e+02 Constr. rmsd 3.01570e-06 DD step 7220999 vol min/aver 0.323 load imb.: force 10.5% pme mesh/force 1.160 Step Time 7221000 14442.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56371e+03 2.42583e+04 1.79806e+04 1.50889e+02 3.48223e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59020e+04 -2.00161e+03 -2.58914e+05 6.20695e+02 -1.43957e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50983e+04 -8.88590e+04 1.86252e+05 2.94918e+02 -1.19321e+02 Constr. rmsd 2.94688e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7221999 vol min/aver 0.304! load imb.: force 11.9% pme mesh/force 1.124 Step Time 7222000 14444.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46533e+03 2.42723e+04 1.79209e+04 1.49413e+02 3.50342e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58797e+04 -2.53202e+03 -2.58884e+05 6.12222e+02 -1.44613e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45362e+04 -9.00765e+04 1.86237e+05 2.91909e+02 -2.35605e+02 Constr. rmsd 2.96621e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7222999 vol min/aver 0.328! load imb.: force 9.0% pme mesh/force 1.174 Step Time 7223000 14446.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56931e+03 2.42403e+04 1.78038e+04 1.64932e+02 3.38454e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59197e+04 -2.41324e+03 -2.59158e+05 6.21909e+02 -1.44867e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54665e+04 -8.94003e+04 1.86294e+05 2.96889e+02 9.27891e+01 Constr. rmsd 3.09503e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7223999 vol min/aver 0.335! load imb.: force 9.9% pme mesh/force 1.114 Step Time 7224000 14448.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64671e+03 2.45191e+04 1.80070e+04 1.81134e+02 3.45754e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59901e+04 -2.22948e+03 -2.58891e+05 6.30294e+02 -1.43689e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55840e+04 -8.81049e+04 1.86506e+05 2.97518e+02 3.98078e+02 Constr. rmsd 3.04895e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 7224999 vol min/aver 0.342! load imb.: force 8.3% pme mesh/force 1.139 Step Time 7225000 14450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68391e+03 2.42024e+04 1.80904e+04 1.66455e+02 3.39801e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56926e+04 -3.91783e+03 -2.56755e+05 6.01284e+02 -1.43838e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60699e+04 -8.77683e+04 1.86576e+05 3.00118e+02 -5.72086e+02 Constr. rmsd 3.05073e-06 DD step 7225999 vol min/aver 0.323 load imb.: force 10.0% pme mesh/force 1.099 Step Time 7226000 14452.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56757e+03 2.45132e+04 1.79674e+04 2.07946e+02 3.46151e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56830e+04 -2.35757e+03 -2.58654e+05 6.03695e+02 -1.44007e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49382e+04 -8.90687e+04 1.86629e+05 2.94061e+02 1.49660e+01 Constr. rmsd 2.99727e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7226999 vol min/aver 0.328! load imb.: force 9.2% pme mesh/force 1.125 Step Time 7227000 14454.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43196e+03 2.40855e+04 1.80227e+04 1.79309e+02 3.43683e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57437e+04 -2.22847e+03 -2.58725e+05 5.92948e+02 -1.44460e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56707e+04 -8.87897e+04 1.86650e+05 2.97982e+02 -1.66424e+01 Constr. rmsd 3.13746e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7227999 vol min/aver 0.343! load imb.: force 9.6% pme mesh/force 1.135 Step Time 7228000 14456.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63558e+03 2.42621e+04 1.80227e+04 2.06889e+02 3.41116e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56681e+04 -2.50199e+03 -2.58369e+05 5.86141e+02 -1.44078e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50835e+04 -8.89945e+04 1.86829e+05 2.94839e+02 -2.41721e+01 Constr. rmsd 3.09357e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7228999 vol min/aver 0.335! load imb.: force 15.9% pme mesh/force 1.077 Step Time 7229000 14458.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62675e+03 2.46516e+04 1.78685e+04 1.70967e+02 3.32844e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56550e+04 -2.54686e+03 -2.59456e+05 6.13282e+02 -1.45088e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58944e+04 -8.91936e+04 1.86898e+05 2.99179e+02 -1.09903e+02 Constr. rmsd 3.12971e-06 DD step 7229999 vol min/aver 0.309 load imb.: force 9.8% pme mesh/force 1.106 Step Time 7230000 14460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43128e+03 2.43344e+04 1.79759e+04 1.67031e+02 3.48529e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55170e+04 -2.37026e+03 -2.58704e+05 6.29846e+02 -1.44533e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56518e+04 -8.88812e+04 1.86880e+05 2.97881e+02 2.02451e+02 Constr. rmsd 3.07917e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7230999 vol min/aver 0.295! load imb.: force 10.2% pme mesh/force 1.102 Step Time 7231000 14462.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48857e+03 2.44506e+04 1.80890e+04 1.79102e+02 3.53781e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57766e+04 -2.65480e+03 -2.58540e+05 5.98060e+02 -1.44075e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47701e+04 -8.93050e+04 1.86846e+05 2.93161e+02 5.90821e+01 Constr. rmsd 2.90216e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 7231999 vol min/aver 0.284! load imb.: force 9.7% pme mesh/force 1.101 Step Time 7232000 14464.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56241e+03 2.45982e+04 1.80418e+04 1.85027e+02 3.38440e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57171e+04 -1.79084e+03 -2.59951e+05 5.88597e+02 -1.44664e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53105e+04 -8.93540e+04 1.86865e+05 2.96053e+02 2.47655e+02 Constr. rmsd 3.05188e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7232999 vol min/aver 0.269! load imb.: force 12.3% pme mesh/force 1.042 Step Time 7233000 14466.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.74215e+03 2.45825e+04 1.79602e+04 1.89026e+02 3.37086e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55532e+04 -2.50835e+03 -2.58624e+05 5.93316e+02 -1.44141e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52957e+04 -8.88457e+04 1.86967e+05 2.95975e+02 -1.93346e+02 Constr. rmsd 2.98696e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 7233999 vol min/aver 0.307! load imb.: force 13.6% pme mesh/force 1.040 Step Time 7234000 14468.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68493e+03 2.44790e+04 1.77959e+04 1.77330e+02 3.49987e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57240e+04 -2.47836e+03 -2.58247e+05 6.00007e+02 -1.43764e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48332e+04 -8.89309e+04 1.87022e+05 2.93499e+02 3.00289e+02 Constr. rmsd 2.96675e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7234999 vol min/aver 0.302! load imb.: force 12.9% pme mesh/force 1.101 Step Time 7235000 14470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50981e+03 2.41651e+04 1.80061e+04 2.02726e+02 3.40951e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56529e+04 -1.45989e+03 -2.59657e+05 6.27436e+02 -1.44543e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58114e+04 -8.87319e+04 1.87032e+05 2.98735e+02 5.51628e+02 Constr. rmsd 2.98477e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 7235999 vol min/aver 0.306! load imb.: force 11.0% pme mesh/force 1.074 Step Time 7236000 14472.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55081e+03 2.39965e+04 1.79870e+04 1.70322e+02 3.42548e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58206e+04 -2.61319e+03 -2.58507e+05 6.27489e+02 -1.44542e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55525e+04 -8.89895e+04 1.86925e+05 2.97349e+02 2.76108e+02 Constr. rmsd 3.13395e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7236999 vol min/aver 0.300! load imb.: force 7.9% pme mesh/force 1.111 Step Time 7237000 14474.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42903e+03 2.40475e+04 1.80908e+04 1.81815e+02 3.40741e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57490e+04 -2.29333e+03 -2.58933e+05 6.06838e+02 -1.44714e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52784e+04 -8.94351e+04 1.86860e+05 2.95882e+02 -7.05114e+01 Constr. rmsd 3.13109e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7237999 vol min/aver 0.298! load imb.: force 11.0% pme mesh/force 1.090 Step Time 7238000 14476.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46424e+03 2.43567e+04 1.78048e+04 2.12929e+02 3.39476e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57725e+04 -2.94739e+03 -2.58539e+05 6.27281e+02 -1.44854e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44294e+04 -9.04242e+04 1.86836e+05 2.91337e+02 -3.14915e+02 Constr. rmsd 2.99805e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7238999 vol min/aver 0.314! load imb.: force 10.2% pme mesh/force 1.091 Step Time 7239000 14478.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51051e+03 2.42164e+04 1.79046e+04 1.44880e+02 3.37320e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58722e+04 -2.02416e+03 -2.59305e+05 6.55434e+02 -1.44652e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57853e+04 -8.88669e+04 1.86953e+05 2.98595e+02 -5.05341e+01 Constr. rmsd 3.01167e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7239999 vol min/aver 0.323! load imb.: force 9.9% pme mesh/force 1.113 Step Time 7240000 14480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52769e+03 2.44731e+04 1.82580e+04 1.82466e+02 3.52309e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55965e+04 -2.13337e+03 -2.58838e+05 6.00515e+02 -1.43810e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52191e+04 -8.85911e+04 1.87074e+05 2.95565e+02 4.50878e+02 Constr. rmsd 2.91791e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7240999 vol min/aver 0.315! load imb.: force 9.3% pme mesh/force 1.061 Step Time 7241000 14482.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33408e+03 2.41344e+04 1.80629e+04 2.36319e+02 3.50716e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56355e+04 -2.48558e+03 -2.58583e+05 6.11102e+02 -1.44547e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45556e+04 -8.99916e+04 1.87228e+05 2.92013e+02 3.50259e+02 Constr. rmsd 3.06032e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7241999 vol min/aver 0.334! load imb.: force 11.2% pme mesh/force 1.108 Step Time 7242000 14484.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39136e+03 2.44817e+04 1.80292e+04 1.91604e+02 3.52983e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58249e+04 -2.52963e+03 -2.58926e+05 6.49314e+02 -1.44358e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45804e+04 -8.97772e+04 1.87241e+05 2.92146e+02 7.26187e+01 Constr. rmsd 2.93436e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 7242999 vol min/aver 0.327! load imb.: force 12.7% pme mesh/force 1.067 Step Time 7243000 14486.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48451e+03 2.41585e+04 1.79842e+04 1.86504e+02 3.48118e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58252e+04 -2.12169e+03 -2.59484e+05 6.19557e+02 -1.44866e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51262e+04 -8.97397e+04 1.87324e+05 2.95067e+02 3.37699e+02 Constr. rmsd 2.93256e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 7243999 vol min/aver 0.317! load imb.: force 11.5% pme mesh/force 1.060 Step Time 7244000 14488.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54334e+03 2.46318e+04 1.80734e+04 1.90914e+02 3.42219e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56939e+04 -2.65762e+03 -2.58665e+05 5.71854e+02 -1.44195e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49876e+04 -8.92077e+04 1.87383e+05 2.94325e+02 -1.57024e+02 Constr. rmsd 2.99047e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7244999 vol min/aver 0.314! load imb.: force 15.7% pme mesh/force 1.092 Step Time 7245000 14490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39848e+03 2.43348e+04 1.81182e+04 1.91635e+02 3.44963e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58785e+04 -2.68142e+03 -2.58946e+05 6.58498e+02 -1.44597e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54380e+04 -8.91594e+04 1.87324e+05 2.96736e+02 4.30054e+02 Constr. rmsd 3.01242e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7245999 vol min/aver 0.317! load imb.: force 7.7% pme mesh/force 1.112 Step Time 7246000 14492.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56698e+03 2.46122e+04 1.81159e+04 2.06839e+02 3.37193e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56897e+04 -2.09795e+03 -2.59157e+05 6.19498e+02 -1.44071e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51013e+04 -8.89701e+04 1.87334e+05 2.94934e+02 1.44683e+02 Constr. rmsd 3.01314e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7246999 vol min/aver 0.298! load imb.: force 10.4% pme mesh/force 1.091 Step Time 7247000 14494.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47338e+03 2.46149e+04 1.79238e+04 1.73643e+02 3.50853e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57505e+04 -2.22753e+03 -2.58690e+05 6.36294e+02 -1.43837e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56232e+04 -8.82134e+04 1.87404e+05 2.97728e+02 3.86443e+02 Constr. rmsd 2.96885e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 7247999 vol min/aver 0.304! load imb.: force 10.0% pme mesh/force 1.109 Step Time 7248000 14496.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64903e+03 2.43201e+04 1.79150e+04 2.27990e+02 3.49252e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56028e+04 -2.67555e+03 -2.58338e+05 6.24964e+02 -1.44181e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53440e+04 -8.88374e+04 1.87434e+05 2.96233e+02 -6.31175e+01 Constr. rmsd 3.04917e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7248999 vol min/aver 0.284! load imb.: force 9.6% pme mesh/force 1.133 Step Time 7249000 14498.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49380e+03 2.40760e+04 1.80281e+04 2.00009e+02 3.37252e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59901e+04 -2.75453e+03 -2.58947e+05 6.19009e+02 -1.44922e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52764e+04 -8.96458e+04 1.87506e+05 2.95871e+02 -4.01988e+02 Constr. rmsd 2.89053e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 7249999 vol min/aver 0.307! load imb.: force 9.6% pme mesh/force 1.126 Step Time 7250000 14500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51295e+03 2.42718e+04 1.78056e+04 1.90704e+02 3.51287e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57976e+04 -1.64420e+03 -2.59655e+05 7.16877e+02 -1.44491e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48042e+04 -8.96866e+04 1.87457e+05 2.93343e+02 3.42561e+02 Constr. rmsd 2.88024e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7250999 vol min/aver 0.301! load imb.: force 12.6% pme mesh/force 1.091 Step Time 7251000 14502.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41336e+03 2.42503e+04 1.80538e+04 1.48710e+02 3.46142e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58569e+04 -2.00074e+03 -2.59472e+05 6.40070e+02 -1.44649e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52082e+04 -8.94405e+04 1.87373e+05 2.95506e+02 -5.33618e+02 Constr. rmsd 3.11220e-06 DD step 7251999 vol min/aver 0.312 load imb.: force 10.1% pme mesh/force 1.086 Step Time 7252000 14504.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64184e+03 2.43449e+04 1.79473e+04 1.68373e+02 3.45695e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61126e+04 -2.58317e+03 -2.58978e+05 5.79660e+02 -1.44309e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55337e+04 -8.87755e+04 1.87442e+05 2.97248e+02 -7.42578e+01 Constr. rmsd 2.91872e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7252999 vol min/aver 0.323! load imb.: force 14.4% pme mesh/force 1.125 Step Time 7253000 14506.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38852e+03 2.45186e+04 1.81419e+04 1.87942e+02 3.44342e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56385e+04 -1.75709e+03 -2.59162e+05 6.29488e+02 -1.43970e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52658e+04 -8.87048e+04 1.87531e+05 2.95814e+02 2.81376e+02 Constr. rmsd 3.02207e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7253999 vol min/aver 0.326! load imb.: force 11.7% pme mesh/force 1.100 Step Time 7254000 14508.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53606e+03 2.45111e+04 1.78948e+04 2.06082e+02 3.43669e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56579e+04 -2.51764e+03 -2.57890e+05 6.21266e+02 -1.43544e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59583e+04 -8.75854e+04 1.87429e+05 2.99521e+02 -2.55218e+01 Constr. rmsd 2.97197e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7254999 vol min/aver 0.325! load imb.: force 14.0% pme mesh/force 1.161 Step Time 7255000 14510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49530e+03 2.44281e+04 1.78395e+04 2.20370e+02 3.30467e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59038e+04 -2.74094e+03 -2.58123e+05 6.57610e+02 -1.44014e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59632e+04 -8.80509e+04 1.87383e+05 2.99547e+02 -3.81710e+02 Constr. rmsd 3.02706e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7255999 vol min/aver 0.304! load imb.: force 9.8% pme mesh/force 1.100 Step Time 7256000 14512.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43061e+03 2.39205e+04 1.80509e+04 1.74909e+02 3.63308e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60365e+04 -1.90460e+03 -2.59410e+05 6.39435e+02 -1.44429e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59483e+04 -8.84809e+04 1.87346e+05 2.99467e+02 -1.69476e+02 Constr. rmsd 2.93913e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7256999 vol min/aver 0.327! load imb.: force 11.7% pme mesh/force 1.149 Step Time 7257000 14514.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48140e+03 2.44738e+04 1.80803e+04 1.99972e+02 3.45053e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58335e+04 -2.07501e+03 -2.58515e+05 6.79350e+02 -1.43391e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47981e+04 -8.85932e+04 1.87544e+05 2.93311e+02 1.09658e+02 Constr. rmsd 2.96572e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7257999 vol min/aver 0.332! load imb.: force 11.0% pme mesh/force 1.095 Step Time 7258000 14516.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57329e+03 2.47712e+04 1.77920e+04 1.80453e+02 3.37831e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58206e+04 -2.24967e+03 -2.59085e+05 6.19209e+02 -1.44200e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50967e+04 -8.91031e+04 1.87704e+05 2.94909e+02 4.08430e+01 Constr. rmsd 2.91902e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 7258999 vol min/aver 0.346! load imb.: force 9.7% pme mesh/force 1.120 Step Time 7259000 14518.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61230e+03 2.43662e+04 1.79590e+04 2.02234e+02 3.47114e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56166e+04 -2.70846e+03 -2.58475e+05 6.43566e+02 -1.44312e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55806e+04 -8.87315e+04 1.87753e+05 2.97499e+02 -4.54191e+02 Constr. rmsd 3.05424e-06 DD step 7259999 vol min/aver 0.345 load imb.: force 9.6% pme mesh/force 1.161 Step Time 7260000 14520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61993e+03 2.42601e+04 1.79571e+04 1.31564e+02 3.45441e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58517e+04 -2.28778e+03 -2.58954e+05 6.54316e+02 -1.44313e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44822e+04 -8.98307e+04 1.87756e+05 2.91620e+02 -1.15227e+02 Constr. rmsd 3.05146e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7260999 vol min/aver 0.335! load imb.: force 9.9% pme mesh/force 1.166 Step Time 7261000 14522.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64170e+03 2.45790e+04 1.77221e+04 1.80812e+02 3.41817e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56807e+04 -3.07769e+03 -2.57802e+05 5.69060e+02 -1.44088e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50814e+04 -8.90070e+04 1.87883e+05 2.94828e+02 -2.20935e+02 Constr. rmsd 2.97192e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 7261999 vol min/aver 0.338! load imb.: force 9.1% pme mesh/force 1.115 Step Time 7262000 14524.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44905e+03 2.44684e+04 1.79876e+04 1.58118e+02 3.39365e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58099e+04 -2.12298e+03 -2.58911e+05 5.92151e+02 -1.44175e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53995e+04 -8.87752e+04 1.87769e+05 2.96530e+02 -1.46052e+02 Constr. rmsd 3.00415e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7262999 vol min/aver 0.309! load imb.: force 12.7% pme mesh/force 1.113 Step Time 7263000 14526.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64440e+03 2.49138e+04 1.78996e+04 1.89254e+02 3.35159e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56319e+04 -2.53212e+03 -2.57594e+05 6.36911e+02 -1.42859e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54711e+04 -8.73878e+04 1.87787e+05 2.96913e+02 -5.14845e+02 Constr. rmsd 3.01430e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7263999 vol min/aver 0.321! load imb.: force 10.2% pme mesh/force 1.092 Step Time 7264000 14528.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56018e+03 2.49350e+04 1.78085e+04 1.47992e+02 3.34663e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56017e+04 -3.05887e+03 -2.56937e+05 6.33852e+02 -1.42962e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57079e+04 -8.72542e+04 1.87801e+05 2.98181e+02 -4.87457e+02 Constr. rmsd 3.06517e-06 DD step 7264999 vol min/aver 0.329 load imb.: force 10.7% pme mesh/force 1.085 Step Time 7265000 14530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44003e+03 2.39726e+04 1.79887e+04 2.13554e+02 3.49304e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59469e+04 -1.86389e+03 -2.59228e+05 6.10722e+02 -1.44426e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56191e+04 -8.88067e+04 1.87913e+05 2.97706e+02 7.63766e+02 Constr. rmsd 3.04486e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7265999 vol min/aver 0.349! load imb.: force 8.9% pme mesh/force 1.111 Step Time 7266000 14532.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42892e+03 2.42934e+04 1.78738e+04 1.65080e+02 3.46753e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58146e+04 -2.96293e+03 -2.57670e+05 6.24599e+02 -1.43965e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49422e+04 -8.90233e+04 1.87774e+05 2.94082e+02 -1.70862e+02 Constr. rmsd 3.03160e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7266999 vol min/aver 0.329! load imb.: force 11.6% pme mesh/force 1.139 Step Time 7267000 14534.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51558e+03 2.42970e+04 1.78100e+04 1.63738e+02 3.42170e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57429e+04 -2.70627e+03 -2.57988e+05 6.63481e+02 -1.44079e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50118e+04 -8.90676e+04 1.87858e+05 2.94455e+02 4.17962e+00 Constr. rmsd 2.96200e-06 DD step 7267999 vol min/aver 0.326 load imb.: force 13.2% pme mesh/force 1.123 Step Time 7268000 14536.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32164e+03 2.38682e+04 1.79540e+04 1.27040e+02 3.36853e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57402e+04 -2.77483e+03 -2.58088e+05 6.12114e+02 -1.44871e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57215e+04 -8.91500e+04 1.87960e+05 2.98254e+02 1.34109e+02 Constr. rmsd 3.09448e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7268999 vol min/aver 0.309! load imb.: force 9.8% pme mesh/force 1.116 Step Time 7269000 14538.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38895e+03 2.40350e+04 1.77603e+04 1.56779e+02 3.38945e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57042e+04 -2.11343e+03 -2.59800e+05 6.35513e+02 -1.45844e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44679e+04 -9.13757e+04 1.88036e+05 2.91544e+02 3.32350e+02 Constr. rmsd 2.93993e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7269999 vol min/aver 0.295! load imb.: force 11.4% pme mesh/force 1.169 Step Time 7270000 14540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55003e+03 2.39376e+04 1.78597e+04 1.54692e+02 3.43134e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56182e+04 -1.62252e+03 -2.60274e+05 5.99480e+02 -1.45746e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52946e+04 -9.04514e+04 1.88112e+05 2.95969e+02 1.03171e+01 Constr. rmsd 2.99156e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7270999 vol min/aver 0.307! load imb.: force 10.4% pme mesh/force 1.124 Step Time 7271000 14542.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50156e+03 2.40103e+04 1.79305e+04 1.92101e+02 3.45535e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55432e+04 -1.77767e+03 -2.59655e+05 6.11381e+02 -1.45189e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51032e+04 -9.00855e+04 1.88309e+05 2.94944e+02 2.98432e+02 Constr. rmsd 3.00436e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 7271999 vol min/aver 0.290! load imb.: force 15.3% pme mesh/force 1.110 Step Time 7272000 14544.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52566e+03 2.40634e+04 1.78857e+04 1.99762e+02 3.46989e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55777e+04 -2.94497e+03 -2.58275e+05 5.89913e+02 -1.44908e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.39851e+04 -9.09232e+04 1.88404e+05 2.88959e+02 -9.04302e+01 Constr. rmsd 2.95810e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7272999 vol min/aver 0.305! load imb.: force 12.5% pme mesh/force 1.129 Step Time 7273000 14546.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56362e+03 2.42821e+04 1.79922e+04 1.91919e+02 3.38859e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55239e+04 -2.23121e+03 -2.58660e+05 5.70215e+02 -1.44379e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46003e+04 -8.97785e+04 1.88334e+05 2.92252e+02 1.27525e+01 Constr. rmsd 2.94894e-06 DD step 7273999 vol min/aver 0.345 load imb.: force 11.4% pme mesh/force 1.153 Step Time 7274000 14548.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40134e+03 2.43991e+04 1.80150e+04 1.63891e+02 3.50169e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55526e+04 -2.22285e+03 -2.59673e+05 6.12775e+02 -1.45249e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44180e+04 -9.08312e+04 1.88472e+05 2.91276e+02 4.78254e+01 Constr. rmsd 2.87100e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7274999 vol min/aver 0.332! load imb.: force 11.3% pme mesh/force 1.138 Step Time 7275000 14550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62177e+03 2.43488e+04 1.79486e+04 1.99955e+02 3.48482e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56260e+04 -2.68232e+03 -2.58955e+05 6.24341e+02 -1.44783e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48458e+04 -8.99376e+04 1.88465e+05 2.93566e+02 -5.71395e+02 Constr. rmsd 2.96232e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7275999 vol min/aver 0.314! load imb.: force 9.7% pme mesh/force 1.124 Step Time 7276000 14552.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65063e+03 2.39798e+04 1.79676e+04 1.85521e+02 3.48833e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54827e+04 -2.07437e+03 -2.59221e+05 5.91042e+02 -1.44950e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53393e+04 -8.96103e+04 1.88440e+05 2.96208e+02 -1.46034e+02 Constr. rmsd 2.98257e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7276999 vol min/aver 0.328! load imb.: force 10.6% pme mesh/force 1.098 Step Time 7277000 14554.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51386e+03 2.40486e+04 1.80269e+04 1.70751e+02 3.42324e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54313e+04 -2.71020e+03 -2.58687e+05 6.51195e+02 -1.45131e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52537e+04 -8.98775e+04 1.88527e+05 2.95749e+02 2.56010e+02 Constr. rmsd 2.80051e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7277999 vol min/aver 0.342! load imb.: force 9.7% pme mesh/force 1.094 Step Time 7278000 14556.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45541e+03 2.39453e+04 1.78689e+04 1.95759e+02 3.41581e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57456e+04 -2.47613e+03 -2.59560e+05 6.45360e+02 -1.45764e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41517e+04 -9.16124e+04 1.88605e+05 2.89851e+02 -9.93443e+01 Constr. rmsd 2.94192e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7278999 vol min/aver 0.348! load imb.: force 13.1% pme mesh/force 1.149 Step Time 7279000 14558.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42807e+03 2.40212e+04 1.80163e+04 2.40725e+02 3.40504e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54099e+04 -2.43178e+03 -2.59196e+05 6.19421e+02 -1.45487e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43935e+04 -9.10938e+04 1.88579e+05 2.91145e+02 -1.14826e+01 Constr. rmsd 3.05246e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7279999 vol min/aver 0.348! load imb.: force 11.5% pme mesh/force 1.070 Step Time 7280000 14560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48854e+03 2.41170e+04 1.78652e+04 1.81028e+02 3.36512e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56673e+04 -1.78969e+03 -2.59695e+05 6.55562e+02 -1.45145e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46033e+04 -9.05413e+04 1.88628e+05 2.92268e+02 4.53163e+02 Constr. rmsd 2.94882e-06 DD step 7280999 vol min/aver 0.355 load imb.: force 9.9% pme mesh/force 1.116 Step Time 7281000 14562.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45532e+03 2.39816e+04 1.81063e+04 1.71775e+02 3.50221e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56386e+04 -2.50983e+03 -2.59477e+05 5.99361e+02 -1.45531e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52335e+04 -9.02980e+04 1.88680e+05 2.95642e+02 2.24411e+01 Constr. rmsd 3.00594e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7281999 vol min/aver 0.345! load imb.: force 12.6% pme mesh/force 1.121 Step Time 7282000 14564.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38884e+03 2.43568e+04 1.79650e+04 1.91035e+02 3.34451e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54104e+04 -2.38423e+03 -2.58695e+05 6.50276e+02 -1.44773e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52644e+04 -8.95084e+04 1.88720e+05 2.95807e+02 9.32460e+01 Constr. rmsd 2.90004e-06 DD step 7282999 vol min/aver 0.359 load imb.: force 11.0% pme mesh/force 1.083 Step Time 7283000 14566.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48007e+03 2.45131e+04 1.78561e+04 1.74898e+02 3.30687e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53977e+04 -1.80079e+03 -2.59381e+05 6.11904e+02 -1.44841e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45424e+04 -9.02990e+04 1.88711e+05 2.91942e+02 4.10342e+02 Constr. rmsd 2.99119e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7283999 vol min/aver 0.337! load imb.: force 12.7% pme mesh/force 1.095 Step Time 7284000 14568.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45105e+03 2.40638e+04 1.80574e+04 2.11698e+02 3.52395e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55156e+04 -2.65630e+03 -2.58172e+05 6.34988e+02 -1.44370e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50713e+04 -8.92989e+04 1.88605e+05 2.94773e+02 1.14920e+02 Constr. rmsd 3.10992e-06 DD step 7284999 vol min/aver 0.329 load imb.: force 14.0% pme mesh/force 1.086 Step Time 7285000 14570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40383e+03 2.41315e+04 1.79892e+04 1.86061e+02 3.51345e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55319e+04 -2.07904e+03 -2.59337e+05 6.26328e+02 -1.45034e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52974e+04 -8.97364e+04 1.88757e+05 2.95984e+02 3.41562e+02 Constr. rmsd 2.93184e-06 DD step 7285999 vol min/aver 0.341 load imb.: force 11.0% pme mesh/force 1.107 Step Time 7286000 14572.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46062e+03 2.43459e+04 1.80657e+04 1.76188e+02 3.37327e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54609e+04 -2.65351e+03 -2.58181e+05 6.03942e+02 -1.44348e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57105e+04 -8.86377e+04 1.88816e+05 2.98195e+02 -3.75269e+02 Constr. rmsd 2.99993e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7286999 vol min/aver 0.327! load imb.: force 13.3% pme mesh/force 1.092 Step Time 7287000 14574.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71469e+03 2.45183e+04 1.80646e+04 1.79474e+02 3.52351e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55213e+04 -2.42494e+03 -2.57927e+05 6.47182e+02 -1.43183e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57228e+04 -8.74605e+04 1.88734e+05 2.98260e+02 1.77299e+02 Constr. rmsd 2.97345e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7287999 vol min/aver 0.334! load imb.: force 9.9% pme mesh/force 1.072 Step Time 7288000 14576.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50481e+03 2.48038e+04 1.80634e+04 1.55001e+02 3.49598e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57614e+04 -2.95485e+03 -2.57859e+05 6.23067e+02 -1.43407e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58574e+04 -8.75494e+04 1.88940e+05 2.98981e+02 1.57080e+02 Constr. rmsd 2.95999e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7288999 vol min/aver 0.345! load imb.: force 11.0% pme mesh/force 1.106 Step Time 7289000 14578.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.73133e+03 2.46489e+04 1.77833e+04 2.47938e+02 3.40098e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56269e+04 -2.24574e+03 -2.58693e+05 5.92792e+02 -1.43907e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59295e+04 -8.79776e+04 1.88914e+05 2.99367e+02 3.07006e+02 Constr. rmsd 2.95601e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7289999 vol min/aver 0.344! load imb.: force 11.5% pme mesh/force 1.143 Step Time 7290000 14580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38927e+03 2.44564e+04 1.78163e+04 1.97456e+02 3.28981e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56633e+04 -2.66517e+03 -2.58131e+05 5.94027e+02 -1.44390e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62853e+04 -8.81048e+04 1.88928e+05 3.01271e+02 -1.32784e+02 Constr. rmsd 3.08173e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7290999 vol min/aver 0.333! load imb.: force 10.8% pme mesh/force 1.155 Step Time 7291000 14582.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59510e+03 2.44940e+04 1.78643e+04 1.73545e+02 3.38154e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58850e+04 -2.30486e+03 -2.59222e+05 6.36154e+02 -1.44497e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55020e+04 -8.89949e+04 1.88976e+05 2.97079e+02 2.33498e+02 Constr. rmsd 3.04344e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7291999 vol min/aver 0.342! load imb.: force 11.0% pme mesh/force 1.167 Step Time 7292000 14584.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58778e+03 2.41283e+04 1.78576e+04 1.81086e+02 3.41156e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58879e+04 -2.27181e+03 -2.59363e+05 5.84595e+02 -1.44996e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54912e+04 -8.95052e+04 1.88936e+05 2.97021e+02 -6.59902e+01 Constr. rmsd 2.90179e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7292999 vol min/aver 0.342! load imb.: force 11.1% pme mesh/force 1.075 Step Time 7293000 14586.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52679e+03 2.40606e+04 1.78411e+04 1.71544e+02 3.41277e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61092e+04 -2.17676e+03 -2.59230e+05 6.51097e+02 -1.44634e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52883e+04 -8.93455e+04 1.88826e+05 2.95935e+02 -3.37701e+02 Constr. rmsd 3.08333e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7293999 vol min/aver 0.337! load imb.: force 9.9% pme mesh/force 1.146 Step Time 7294000 14588.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56397e+03 2.44853e+04 1.81039e+04 2.05826e+02 3.53680e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60117e+04 -2.58646e+03 -2.59478e+05 6.24958e+02 -1.44532e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55306e+04 -8.90015e+04 1.88968e+05 2.97231e+02 3.90437e+02 Constr. rmsd 3.01001e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7294999 vol min/aver 0.331! load imb.: force 10.7% pme mesh/force 1.117 Step Time 7295000 14590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39071e+03 2.42836e+04 1.78933e+04 2.22052e+02 3.38620e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59969e+04 -2.09300e+03 -2.59514e+05 6.77110e+02 -1.44757e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50966e+04 -8.96600e+04 1.88918e+05 2.94909e+02 -3.24442e+02 Constr. rmsd 3.06814e-06 DD step 7295999 vol min/aver 0.325 load imb.: force 8.0% pme mesh/force 1.096 Step Time 7296000 14592.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71014e+03 2.43188e+04 1.78073e+04 1.90878e+02 3.42293e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58774e+04 -2.61400e+03 -2.58558e+05 6.30593e+02 -1.44214e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54468e+04 -8.87671e+04 1.88856e+05 2.96783e+02 -8.28561e+01 Constr. rmsd 3.07002e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7296999 vol min/aver 0.336! load imb.: force 10.0% pme mesh/force 1.129 Step Time 7297000 14594.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52996e+03 2.44931e+04 1.77227e+04 1.86946e+02 3.38760e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60678e+04 -2.46440e+03 -2.58419e+05 6.05047e+02 -1.43890e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46917e+04 -8.91984e+04 1.89089e+05 2.92741e+02 -7.25684e+01 Constr. rmsd 2.91128e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7297999 vol min/aver 0.346! load imb.: force 8.2% pme mesh/force 1.088 Step Time 7298000 14596.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38599e+03 2.44030e+04 1.79615e+04 2.00716e+02 3.44292e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59864e+04 -2.92779e+03 -2.57656e+05 6.48096e+02 -1.43556e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48694e+04 -8.86862e+04 1.89131e+05 2.93693e+02 1.42536e+02 Constr. rmsd 2.94033e-06 DD step 7298999 vol min/aver 0.345 load imb.: force 12.6% pme mesh/force 1.110 Step Time 7299000 14598.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48087e+03 2.46745e+04 1.78725e+04 1.73070e+02 3.27729e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60375e+04 -3.21955e+03 -2.58147e+05 6.21707e+02 -1.44229e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50304e+04 -8.91988e+04 1.89109e+05 2.94554e+02 -7.62131e+02 Constr. rmsd 3.00097e-06 DD step 7299999 vol min/aver 0.334 load imb.: force 9.7% pme mesh/force 1.141 Step Time 7300000 14600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50760e+03 2.43069e+04 1.77494e+04 1.90253e+02 3.46952e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62504e+04 -2.78212e+03 -2.58194e+05 6.38622e+02 -1.43863e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45661e+04 -8.92969e+04 1.89195e+05 2.92069e+02 -2.17281e+01 Constr. rmsd 2.90814e-06 DD step 7300999 vol min/aver 0.309 load imb.: force 11.7% pme mesh/force 1.084 Step Time 7301000 14602.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64025e+03 2.44486e+04 1.78409e+04 1.82308e+02 3.49923e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61553e+04 -1.58190e+03 -2.59960e+05 6.09306e+02 -1.44167e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55805e+04 -8.85860e+04 1.89221e+05 2.97499e+02 4.63630e+02 Constr. rmsd 2.97742e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7301999 vol min/aver 0.329! load imb.: force 10.1% pme mesh/force 1.111 Step Time 7302000 14604.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59933e+03 2.41632e+04 1.80718e+04 2.43526e+02 3.49651e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59903e+04 -2.17252e+03 -2.59050e+05 6.09801e+02 -1.44048e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61144e+04 -8.79333e+04 1.89303e+05 3.00357e+02 2.61141e+01 Constr. rmsd 3.06592e-06 DD step 7302999 vol min/aver 0.316 load imb.: force 9.9% pme mesh/force 1.075 Step Time 7303000 14606.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48415e+03 2.45852e+04 1.79901e+04 1.80337e+02 3.43326e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61296e+04 -2.87355e+03 -2.57949e+05 6.81202e+02 -1.43339e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52692e+04 -8.80700e+04 1.89268e+05 2.95832e+02 -1.31364e+02 Constr. rmsd 3.06594e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7303999 vol min/aver 0.307! load imb.: force 10.7% pme mesh/force 1.076 Step Time 7304000 14608.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46242e+03 2.44097e+04 1.79796e+04 1.81129e+02 3.47449e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61156e+04 -2.35256e+03 -2.58583e+05 6.09859e+02 -1.43703e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53347e+04 -8.83679e+04 1.89259e+05 2.96183e+02 4.28231e+02 Constr. rmsd 3.02277e-06 DD step 7304999 vol min/aver 0.318 load imb.: force 9.2% pme mesh/force 1.090 Step Time 7305000 14610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32889e+03 2.47707e+04 1.79602e+04 1.69842e+02 3.41519e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58955e+04 -2.71668e+03 -2.58391e+05 6.38448e+02 -1.43928e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47009e+04 -8.92276e+04 1.89338e+05 2.92790e+02 -5.89681e+02 Constr. rmsd 3.05161e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7305999 vol min/aver 0.336! load imb.: force 10.6% pme mesh/force 1.074 Step Time 7306000 14612.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42271e+03 2.40971e+04 1.78385e+04 1.81030e+02 3.52060e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64932e+04 -2.99414e+03 -2.58400e+05 6.13194e+02 -1.44228e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53477e+04 -8.88804e+04 1.89421e+05 2.96253e+02 -3.55337e+02 Constr. rmsd 2.99578e-06 DD step 7306999 vol min/aver 0.330 load imb.: force 9.3% pme mesh/force 1.076 Step Time 7307000 14614.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59842e+03 2.41512e+04 1.79261e+04 1.47365e+02 3.54219e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62399e+04 -2.91123e+03 -2.58224e+05 5.76162e+02 -1.43954e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49522e+04 -8.90021e+04 1.89386e+05 2.94136e+02 -2.93461e+02 Constr. rmsd 2.99196e-06 DD step 7307999 vol min/aver 0.296 load imb.: force 11.2% pme mesh/force 1.097 Step Time 7308000 14616.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.74303e+03 2.43996e+04 1.77840e+04 1.56146e+02 3.52320e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63890e+04 -1.94887e+03 -2.59264e+05 6.52082e+02 -1.43565e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57007e+04 -8.78648e+04 1.89332e+05 2.98142e+02 -2.68899e+01 Constr. rmsd 3.03769e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 7308999 vol min/aver 0.316! load imb.: force 12.1% pme mesh/force 1.095 Step Time 7309000 14618.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57248e+03 2.46325e+04 1.77160e+04 1.83312e+02 3.35269e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59380e+04 -1.27999e+03 -2.60047e+05 6.49453e+02 -1.44283e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52180e+04 -8.90649e+04 1.89410e+05 2.95559e+02 3.30913e+02 Constr. rmsd 2.86247e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7309999 vol min/aver 0.321! load imb.: force 11.3% pme mesh/force 1.067 Step Time 7310000 14620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45167e+03 2.41997e+04 1.79775e+04 1.88757e+02 3.49148e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63577e+04 -1.27439e+03 -2.60903e+05 6.42989e+02 -1.44868e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54483e+04 -8.94192e+04 1.89492e+05 2.96791e+02 -1.27944e+01 Constr. rmsd 3.08968e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7310999 vol min/aver 0.323! load imb.: force 9.8% pme mesh/force 1.142 Step Time 7311000 14622.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.79761e+03 2.43639e+04 1.78822e+04 1.61842e+02 3.30803e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60593e+04 -1.55380e+03 -2.59629e+05 6.11258e+02 -1.43999e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57043e+04 -8.82946e+04 1.89436e+05 2.98161e+02 -1.68599e+02 Constr. rmsd 2.94408e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7311999 vol min/aver 0.328! load imb.: force 11.3% pme mesh/force 1.119 Step Time 7312000 14624.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58254e+03 2.42715e+04 1.79595e+04 2.01150e+02 3.40419e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62793e+04 -2.72182e+03 -2.58228e+05 5.92977e+02 -1.43659e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55860e+04 -8.80729e+04 1.89615e+05 2.97528e+02 -1.13863e+02 Constr. rmsd 3.03443e-06 DD step 7312999 vol min/aver 0.328 load imb.: force 10.9% pme mesh/force 1.147 Step Time 7313000 14626.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44828e+03 2.46143e+04 1.79189e+04 2.10341e+02 3.44359e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61477e+04 -1.82548e+03 -2.59472e+05 6.08116e+02 -1.43906e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63764e+04 -8.75297e+04 1.89733e+05 3.01759e+02 5.87305e+02 Constr. rmsd 3.12912e-06 DD step 7313999 vol min/aver 0.343 load imb.: force 10.7% pme mesh/force 1.154 Step Time 7314000 14628.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47431e+03 2.45014e+04 1.78617e+04 1.99663e+02 3.45696e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62081e+04 -1.71986e+03 -2.59768e+05 6.39463e+02 -1.44147e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52636e+04 -8.88831e+04 1.89835e+05 2.95803e+02 1.47775e+02 Constr. rmsd 3.11439e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7314999 vol min/aver 0.317! load imb.: force 9.4% pme mesh/force 1.125 Step Time 7315000 14630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53536e+03 2.44253e+04 1.77339e+04 1.98973e+02 3.40046e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61834e+04 -2.83201e+03 -2.58612e+05 6.62818e+02 -1.44304e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50488e+04 -8.92548e+04 1.89786e+05 2.94653e+02 -6.26249e+02 Constr. rmsd 2.97149e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7315999 vol min/aver 0.338! load imb.: force 7.9% pme mesh/force 1.097 Step Time 7316000 14632.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52256e+03 2.39631e+04 1.79304e+04 1.83111e+02 3.53529e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65396e+04 -2.83903e+03 -2.59062e+05 6.51125e+02 -1.44575e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50126e+04 -8.95628e+04 1.89671e+05 2.94459e+02 -2.47078e+02 Constr. rmsd 2.97673e-06 DD step 7316999 vol min/aver 0.312 load imb.: force 9.9% pme mesh/force 1.169 Step Time 7317000 14634.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57253e+03 2.45686e+04 1.78724e+04 1.80823e+02 3.36026e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60347e+04 -1.64788e+03 -2.59812e+05 6.29061e+02 -1.44241e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52234e+04 -8.90177e+04 1.89992e+05 2.95587e+02 3.94194e+02 Constr. rmsd 3.08532e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7317999 vol min/aver 0.307! load imb.: force 12.2% pme mesh/force 1.110 Step Time 7318000 14636.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53299e+03 2.45684e+04 1.79113e+04 2.19712e+02 3.50500e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61565e+04 -1.96109e+03 -2.59678e+05 6.02504e+02 -1.44143e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53485e+04 -8.87943e+04 1.89832e+05 2.96257e+02 2.13827e+02 Constr. rmsd 2.98807e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7318999 vol min/aver 0.331! load imb.: force 10.3% pme mesh/force 1.091 Step Time 7319000 14638.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44983e+03 2.44386e+04 1.79959e+04 1.93648e+02 3.48247e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61436e+04 -2.16830e+03 -2.59242e+05 6.04392e+02 -1.44101e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47228e+04 -8.93785e+04 1.89931e+05 2.92908e+02 1.93267e+01 Constr. rmsd 3.01467e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7319999 vol min/aver 0.320! load imb.: force 9.1% pme mesh/force 1.051 Step Time 7320000 14640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38431e+03 2.41943e+04 1.78773e+04 1.78062e+02 3.57323e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63374e+04 -1.76485e+03 -2.59741e+05 6.61322e+02 -1.44300e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61124e+04 -8.81873e+04 1.89782e+05 3.00346e+02 3.29130e+02 Constr. rmsd 3.15190e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 7320999 vol min/aver 0.320! load imb.: force 8.6% pme mesh/force 1.087 Step Time 7321000 14642.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45720e+03 2.43694e+04 1.79742e+04 1.62911e+02 3.48599e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61281e+04 -2.81990e+03 -2.57956e+05 5.95690e+02 -1.43602e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48609e+04 -8.87410e+04 1.89777e+05 2.93647e+02 -1.58383e+02 Constr. rmsd 3.03642e-06 DD step 7321999 vol min/aver 0.296 load imb.: force 9.0% pme mesh/force 1.109 Step Time 7322000 14644.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68068e+03 2.41941e+04 1.79576e+04 1.75158e+02 3.48210e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60422e+04 -1.90932e+03 -2.59327e+05 5.98993e+02 -1.44106e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49555e+04 -8.91503e+04 1.89930e+05 2.94153e+02 -6.59684e+01 Constr. rmsd 3.00103e-06 DD step 7322999 vol min/aver 0.298 load imb.: force 9.3% pme mesh/force 1.126 Step Time 7323000 14646.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41453e+03 2.42421e+04 1.80544e+04 2.18540e+02 3.42211e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60225e+04 -2.18719e+03 -2.59072e+05 6.05465e+02 -1.44280e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54830e+04 -8.87967e+04 1.89936e+05 2.96977e+02 -1.15554e+01 Constr. rmsd 2.96908e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7323999 vol min/aver 0.303! load imb.: force 11.4% pme mesh/force 1.136 Step Time 7324000 14648.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55380e+03 2.45269e+04 1.80725e+04 1.81861e+02 3.45359e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60635e+04 -2.42173e+03 -2.58254e+05 6.45261e+02 -1.43179e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56201e+04 -8.75586e+04 1.89972e+05 2.97711e+02 -5.91663e+02 Constr. rmsd 2.89228e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 7324999 vol min/aver 0.312! load imb.: force 8.7% pme mesh/force 1.076 Step Time 7325000 14650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44321e+03 2.42651e+04 1.79017e+04 1.66186e+02 3.39150e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59489e+04 -2.32619e+03 -2.58640e+05 6.42524e+02 -1.44207e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51623e+04 -8.90448e+04 1.89913e+05 2.95260e+02 -5.21602e+01 Constr. rmsd 2.98431e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7325999 vol min/aver 0.321! load imb.: force 11.2% pme mesh/force 1.073 Step Time 7326000 14652.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56330e+03 2.39120e+04 1.78883e+04 1.82111e+02 3.43041e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61570e+04 -1.74560e+03 -2.59480e+05 5.76214e+02 -1.44516e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54337e+04 -8.90828e+04 1.90037e+05 2.96713e+02 -6.71985e+02 Constr. rmsd 3.05538e-06 DD step 7326999 vol min/aver 0.307 load imb.: force 9.7% pme mesh/force 1.128 Step Time 7327000 14654.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53882e+03 2.45068e+04 1.79230e+04 1.78872e+02 3.36456e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60132e+04 -2.10537e+03 -2.59251e+05 5.94617e+02 -1.44237e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48668e+04 -8.93701e+04 1.90207e+05 2.93679e+02 -2.72653e+02 Constr. rmsd 2.91344e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7327999 vol min/aver 0.293! load imb.: force 8.5% pme mesh/force 1.150 Step Time 7328000 14656.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39680e+03 2.39834e+04 1.78631e+04 1.83264e+02 3.44576e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61364e+04 -2.29621e+03 -2.58801e+05 5.89532e+02 -1.44499e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52117e+04 -8.92869e+04 1.90253e+05 2.95525e+02 2.12514e+01 Constr. rmsd 2.96003e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 7328999 vol min/aver 0.287! load imb.: force 9.9% pme mesh/force 1.143 Step Time 7329000 14658.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.83061e+03 2.46432e+04 1.80139e+04 1.78612e+02 3.39330e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61664e+04 -2.56094e+03 -2.58885e+05 5.83204e+02 -1.43637e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52816e+04 -8.83551e+04 1.90331e+05 2.95899e+02 -6.15132e+01 Constr. rmsd 3.02571e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7329999 vol min/aver 0.317! load imb.: force 10.8% pme mesh/force 1.101 Step Time 7330000 14660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51398e+03 2.41461e+04 1.79736e+04 1.97368e+02 3.44377e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63117e+04 -3.51469e+03 -2.58019e+05 5.98774e+02 -1.44348e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54368e+04 -8.89116e+04 1.90320e+05 2.96730e+02 -3.88119e+02 Constr. rmsd 3.04497e-06 DD step 7330999 vol min/aver 0.331 load imb.: force 11.9% pme mesh/force 1.111 Step Time 7331000 14662.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39652e+03 2.40841e+04 1.79691e+04 1.68794e+02 3.39338e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61325e+04 -1.87823e+03 -2.58801e+05 6.15400e+02 -1.43919e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54243e+04 -8.84949e+04 1.90354e+05 2.96663e+02 1.50636e+02 Constr. rmsd 3.06179e-06 DD step 7331999 vol min/aver 0.322 load imb.: force 10.9% pme mesh/force 1.113 Step Time 7332000 14664.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60124e+03 2.39411e+04 1.80102e+04 1.80168e+02 3.48699e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61008e+04 -2.14768e+03 -2.59948e+05 6.21611e+02 -1.45154e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55269e+04 -8.96269e+04 1.90484e+05 2.97212e+02 -2.23733e+02 Constr. rmsd 2.99676e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7332999 vol min/aver 0.311! load imb.: force 10.2% pme mesh/force 1.121 Step Time 7333000 14666.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40890e+03 2.40705e+04 1.78262e+04 1.60694e+02 3.49177e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60849e+04 -1.86001e+03 -2.59828e+05 6.11536e+02 -1.45034e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52232e+04 -8.98105e+04 1.90553e+05 2.95587e+02 1.14609e+00 Constr. rmsd 3.13437e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7333999 vol min/aver 0.317! load imb.: force 11.3% pme mesh/force 1.106 Step Time 7334000 14668.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66406e+03 2.46562e+04 1.77957e+04 1.87915e+02 3.43110e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60630e+04 -2.15639e+03 -2.59041e+05 6.17548e+02 -1.43782e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45043e+04 -8.92775e+04 1.90427e+05 2.91738e+02 2.22572e+02 Constr. rmsd 2.87133e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7334999 vol min/aver 0.306! load imb.: force 20.9% pme mesh/force 1.006 Step Time 7335000 14670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48967e+03 2.42617e+04 1.79912e+04 1.68197e+02 3.38181e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61562e+04 -2.31648e+03 -2.59696e+05 6.40554e+02 -1.44923e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52042e+04 -8.97190e+04 1.90757e+05 2.95485e+02 -1.10760e+02 Constr. rmsd 2.86795e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7335999 vol min/aver 0.295! load imb.: force 12.0% pme mesh/force 1.061 Step Time 7336000 14672.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35679e+03 2.42947e+04 1.78270e+04 1.73432e+02 3.52159e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61240e+04 -1.83508e+03 -2.60905e+05 6.30096e+02 -1.45812e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51204e+04 -9.06920e+04 1.90734e+05 2.95036e+02 9.48022e+01 Constr. rmsd 3.07648e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 7336999 vol min/aver 0.304! load imb.: force 13.9% pme mesh/force 1.108 Step Time 7337000 14674.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40482e+03 2.41771e+04 1.77320e+04 2.11642e+02 3.47519e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62596e+04 -2.44002e+03 -2.59592e+05 5.95762e+02 -1.45176e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51614e+04 -9.00142e+04 1.90616e+05 2.95255e+02 -2.02423e+02 Constr. rmsd 3.12085e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7337999 vol min/aver 0.313! load imb.: force 9.6% pme mesh/force 1.115 Step Time 7338000 14676.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43146e+03 2.43993e+04 1.80395e+04 1.85354e+02 3.49199e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60989e+04 -2.17488e+03 -2.59373e+05 6.48523e+02 -1.44253e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49787e+04 -8.92747e+04 1.90602e+05 2.94277e+02 6.11656e+01 Constr. rmsd 2.94751e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 7338999 vol min/aver 0.294! load imb.: force 10.0% pme mesh/force 1.077 Step Time 7339000 14678.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29368e+03 2.45263e+04 1.79364e+04 1.86914e+02 3.46824e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61661e+04 -1.57431e+03 -2.59905e+05 6.43004e+02 -1.44259e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62331e+04 -8.80257e+04 1.90629e+05 3.00992e+02 4.85695e+02 Constr. rmsd 3.07322e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7339999 vol min/aver 0.296! load imb.: force 8.4% pme mesh/force 1.094 Step Time 7340000 14680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65366e+03 2.42459e+04 1.78859e+04 2.07789e+02 3.50347e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65192e+04 -2.31469e+03 -2.58862e+05 6.30270e+02 -1.43531e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53347e+04 -8.81959e+04 1.90643e+05 2.96183e+02 -2.43286e+02 Constr. rmsd 3.10709e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7340999 vol min/aver 0.274! load imb.: force 9.8% pme mesh/force 1.104 Step Time 7341000 14682.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44552e+03 2.42192e+04 1.77111e+04 2.18042e+02 3.39834e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63777e+04 -2.27022e+03 -2.59508e+05 6.12513e+02 -1.44796e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61710e+04 -8.86251e+04 1.90610e+05 3.00660e+02 -3.51584e+02 Constr. rmsd 3.12690e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 7341999 vol min/aver 0.275! load imb.: force 10.9% pme mesh/force 1.102 Step Time 7342000 14684.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53120e+03 2.41458e+04 1.79817e+04 1.60777e+02 3.44553e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61597e+04 -2.29978e+03 -2.59010e+05 6.04360e+02 -1.44280e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48758e+04 -8.94045e+04 1.90621e+05 2.93727e+02 -4.38855e+02 Constr. rmsd 2.89834e-06 DD step 7342999 vol min/aver 0.290 load imb.: force 12.7% pme mesh/force 1.093 Step Time 7343000 14686.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35074e+03 2.45153e+04 1.79490e+04 1.67778e+02 3.34564e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62505e+04 -2.33303e+03 -2.58815e+05 6.14575e+02 -1.43954e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55431e+04 -8.84114e+04 1.90551e+05 2.97299e+02 -3.38089e+02 Constr. rmsd 3.04290e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7343999 vol min/aver 0.298! load imb.: force 8.8% pme mesh/force 1.092 Step Time 7344000 14688.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59307e+03 2.43628e+04 1.81035e+04 1.90995e+02 3.39994e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64318e+04 -2.77191e+03 -2.58229e+05 6.17072e+02 -1.43301e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55459e+04 -8.77554e+04 1.90708e+05 2.97314e+02 -5.79311e+02 Constr. rmsd 3.00623e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7344999 vol min/aver 0.276! load imb.: force 9.0% pme mesh/force 1.094 Step Time 7345000 14690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48494e+03 2.46612e+04 1.78725e+04 1.98434e+02 3.32366e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62304e+04 -2.26709e+03 -2.59205e+05 6.40078e+02 -1.44061e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55853e+04 -8.84761e+04 1.90866e+05 2.97525e+02 1.17475e+01 Constr. rmsd 2.98739e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7345999 vol min/aver 0.276! load imb.: force 11.6% pme mesh/force 1.082 Step Time 7346000 14692.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51371e+03 2.44694e+04 1.79390e+04 1.90173e+02 3.47186e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63592e+04 -2.29640e+03 -2.59191e+05 6.02946e+02 -1.43941e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57263e+04 -8.82145e+04 1.90887e+05 2.98279e+02 -6.29951e+01 Constr. rmsd 3.08143e-06 DD step 7346999 vol min/aver 0.287 load imb.: force 12.8% pme mesh/force 1.111 Step Time 7347000 14694.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49545e+03 2.40290e+04 1.80090e+04 1.71857e+02 3.61079e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60786e+04 -2.53861e+03 -2.58567e+05 6.54148e+02 -1.44056e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50774e+04 -8.89789e+04 1.90921e+05 2.94806e+02 -1.88312e+02 Constr. rmsd 3.08042e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 7347999 vol min/aver 0.327! load imb.: force 11.2% pme mesh/force 1.094 Step Time 7348000 14696.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39550e+03 2.44517e+04 1.80063e+04 1.83597e+02 3.36037e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59032e+04 -2.55627e+03 -2.59357e+05 6.45576e+02 -1.44968e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43096e+04 -9.06579e+04 1.91048e+05 2.90696e+02 -4.87392e+02 Constr. rmsd 2.97210e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7348999 vol min/aver 0.323! load imb.: force 9.5% pme mesh/force 1.091 Step Time 7349000 14698.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52010e+03 2.43552e+04 1.78899e+04 1.98358e+02 3.53390e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62568e+04 -2.39893e+03 -2.59264e+05 6.31747e+02 -1.44277e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50256e+04 -8.92516e+04 1.91121e+05 2.94529e+02 -2.19825e+02 Constr. rmsd 3.04183e-06 DD step 7349999 vol min/aver 0.328 load imb.: force 10.1% pme mesh/force 1.071 Step Time 7350000 14700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41563e+03 2.43537e+04 1.79725e+04 1.80476e+02 3.54528e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59887e+04 -2.52995e+03 -2.58611e+05 5.72992e+02 -1.44112e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54370e+04 -8.86749e+04 1.91052e+05 2.96731e+02 1.35800e+02 Constr. rmsd 2.91108e-06 DD step 7350999 vol min/aver 0.328 load imb.: force 9.5% pme mesh/force 1.129 Step Time 7351000 14702.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44050e+03 2.40121e+04 1.79942e+04 1.63587e+02 3.55525e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62002e+04 -2.58763e+03 -2.59582e+05 5.91929e+02 -1.45212e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44929e+04 -9.07191e+04 1.91028e+05 2.91677e+02 -2.41461e+02 Constr. rmsd 3.00270e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 7351999 vol min/aver 0.316! load imb.: force 12.4% pme mesh/force 1.068 Step Time 7352000 14704.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56708e+03 2.41355e+04 1.80810e+04 1.75041e+02 3.50774e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59231e+04 -1.92709e+03 -2.59697e+05 6.33574e+02 -1.44601e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49467e+04 -8.96547e+04 1.91035e+05 2.94106e+02 -1.93081e+01 Constr. rmsd 2.87638e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7352999 vol min/aver 0.347! load imb.: force 7.7% pme mesh/force 1.135 Step Time 7353000 14706.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44190e+03 2.44983e+04 1.79887e+04 1.93799e+02 3.49748e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58653e+04 -1.99430e+03 -2.59182e+05 6.19461e+02 -1.44071e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54028e+04 -8.86686e+04 1.91024e+05 2.96547e+02 -1.15094e+02 Constr. rmsd 2.82985e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7353999 vol min/aver 0.342! load imb.: force 14.3% pme mesh/force 1.149 Step Time 7354000 14708.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46215e+03 2.39699e+04 1.79122e+04 1.64371e+02 3.49765e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61746e+04 -2.52195e+03 -2.58637e+05 6.23221e+02 -1.44355e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52460e+04 -8.91092e+04 1.91059e+05 2.95708e+02 -4.55764e+02 Constr. rmsd 3.03424e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7354999 vol min/aver 0.338! load imb.: force 9.2% pme mesh/force 1.092 Step Time 7355000 14710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48545e+03 2.49533e+04 1.77066e+04 1.90462e+02 3.54725e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60336e+04 -2.29313e+03 -2.58361e+05 6.38462e+02 -1.43099e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57834e+04 -8.73155e+04 1.91065e+05 2.98585e+02 3.90321e+02 Constr. rmsd 3.16465e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7355999 vol min/aver 0.347! load imb.: force 10.6% pme mesh/force 1.061 Step Time 7356000 14712.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68002e+03 2.45283e+04 1.80028e+04 1.80632e+02 3.39559e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62382e+04 -2.47504e+03 -2.58285e+05 6.17467e+02 -1.43117e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55928e+04 -8.75243e+04 1.91085e+05 2.97565e+02 -6.85205e+02 Constr. rmsd 3.04948e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7356999 vol min/aver 0.335! load imb.: force 8.6% pme mesh/force 1.105 Step Time 7357000 14714.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44778e+03 2.42805e+04 1.78824e+04 1.72895e+02 3.53665e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60961e+04 -2.87816e+03 -2.58032e+05 6.32244e+02 -1.43861e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50390e+04 -8.88223e+04 1.91099e+05 2.94600e+02 -2.96091e+01 Constr. rmsd 2.96719e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7357999 vol min/aver 0.308! load imb.: force 11.0% pme mesh/force 1.138 Step Time 7358000 14716.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40803e+03 2.42893e+04 1.79162e+04 1.71000e+02 3.51451e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61391e+04 -2.06842e+03 -2.59321e+05 6.17836e+02 -1.44334e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51997e+04 -8.91342e+04 1.91223e+05 2.95460e+02 1.17009e+02 Constr. rmsd 3.04455e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7358999 vol min/aver 0.306! load imb.: force 8.4% pme mesh/force 1.077 Step Time 7359000 14718.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52775e+03 2.47684e+04 1.79118e+04 1.73618e+02 3.50787e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62757e+04 -1.96528e+03 -2.59803e+05 6.49810e+02 -1.43954e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50171e+04 -8.89365e+04 1.91279e+05 2.94483e+02 -7.36369e+01 Constr. rmsd 3.01209e-06 DD step 7359999 vol min/aver 0.324 load imb.: force 13.3% pme mesh/force 1.071 Step Time 7360000 14720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47407e+03 2.46063e+04 1.79934e+04 1.96552e+02 3.53596e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61851e+04 -1.95032e+03 -2.59550e+05 6.41582e+02 -1.43867e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55026e+04 -8.83648e+04 1.91307e+05 2.97082e+02 -1.05796e+02 Constr. rmsd 2.99806e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7360999 vol min/aver 0.325! load imb.: force 14.6% pme mesh/force 1.102 Step Time 7361000 14722.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58704e+03 2.43157e+04 1.80314e+04 1.92290e+02 3.56453e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62587e+04 -2.96202e+03 -2.58090e+05 6.27129e+02 -1.43475e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54775e+04 -8.79974e+04 1.91369e+05 2.96948e+02 -4.50388e+01 Constr. rmsd 3.03589e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7361999 vol min/aver 0.317! load imb.: force 9.5% pme mesh/force 1.079 Step Time 7362000 14724.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56049e+03 2.45790e+04 1.79045e+04 1.76503e+02 3.42546e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61134e+04 -2.11572e+03 -2.58841e+05 6.39376e+02 -1.43558e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52104e+04 -8.83475e+04 1.91490e+05 2.95518e+02 2.06736e+02 Constr. rmsd 3.02368e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 7362999 vol min/aver 0.306! load imb.: force 15.1% pme mesh/force 1.170 Step Time 7363000 14726.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59113e+03 2.44656e+04 1.78154e+04 1.76527e+02 3.46661e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61420e+04 -2.39021e+03 -2.59005e+05 6.54684e+02 -1.44083e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57394e+04 -8.83437e+04 1.91552e+05 2.98350e+02 -1.54095e+02 Constr. rmsd 3.03053e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7363999 vol min/aver 0.315! load imb.: force 11.5% pme mesh/force 1.112 Step Time 7364000 14728.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46642e+03 2.42498e+04 1.77992e+04 1.82806e+02 3.32680e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62099e+04 -2.31592e+03 -2.58741e+05 6.51855e+02 -1.44170e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50195e+04 -8.91510e+04 1.91505e+05 2.94496e+02 -9.75602e+01 Constr. rmsd 2.92436e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 7364999 vol min/aver 0.311! load imb.: force 11.8% pme mesh/force 1.178 Step Time 7365000 14730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54859e+03 2.46040e+04 1.77643e+04 2.10825e+02 3.33172e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61290e+04 -1.74739e+03 -2.59191e+05 6.27950e+02 -1.43722e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54623e+04 -8.82592e+04 1.91517e+05 2.96866e+02 6.00169e+01 Constr. rmsd 2.91818e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7365999 vol min/aver 0.329! load imb.: force 9.1% pme mesh/force 1.141 Step Time 7366000 14732.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52272e+03 2.45698e+04 1.80405e+04 1.99672e+02 3.44221e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62950e+04 -1.65062e+03 -2.59759e+05 6.22623e+02 -1.43717e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51690e+04 -8.85478e+04 1.91554e+05 2.95296e+02 -1.05975e+01 Constr. rmsd 2.93339e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7366999 vol min/aver 0.315! load imb.: force 10.0% pme mesh/force 1.101 Step Time 7367000 14734.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71754e+03 2.41140e+04 1.76870e+04 1.85335e+02 3.47740e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64496e+04 -1.69909e+03 -2.60453e+05 6.12611e+02 -1.44909e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56373e+04 -8.92713e+04 1.91669e+05 2.97803e+02 1.11169e+02 Constr. rmsd 2.99401e-06 DD step 7367999 vol min/aver 0.300 load imb.: force 12.0% pme mesh/force 1.056 Step Time 7368000 14736.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58191e+03 2.43239e+04 1.78462e+04 1.72183e+02 3.39813e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62100e+04 -2.29833e+03 -2.59369e+05 6.03026e+02 -1.44532e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59312e+04 -8.86005e+04 1.91777e+05 2.99376e+02 -1.86842e+02 Constr. rmsd 3.10350e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7368999 vol min/aver 0.323! load imb.: force 14.8% pme mesh/force 1.113 Step Time 7369000 14738.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41985e+03 2.46305e+04 1.78942e+04 2.03487e+02 3.54719e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60656e+04 -1.61057e+03 -2.59651e+05 6.71167e+02 -1.43829e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59890e+04 -8.78404e+04 1.91654e+05 2.99686e+02 3.03776e+02 Constr. rmsd 2.94844e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7369999 vol min/aver 0.302! load imb.: force 8.9% pme mesh/force 1.122 Step Time 7370000 14740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61103e+03 2.42739e+04 1.80390e+04 1.62625e+02 3.44944e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62190e+04 -1.93636e+03 -2.59114e+05 6.35403e+02 -1.43659e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50342e+04 -8.86253e+04 1.91779e+05 2.94575e+02 2.93749e+02 Constr. rmsd 2.96981e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 7370999 vol min/aver 0.294! load imb.: force 9.6% pme mesh/force 1.104 Step Time 7371000 14742.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51465e+03 2.44692e+04 1.80208e+04 2.30467e+02 3.48627e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60968e+04 -2.27170e+03 -2.59089e+05 6.97612e+02 -1.43844e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49981e+04 -8.88463e+04 1.91922e+05 2.94382e+02 -1.56055e+02 Constr. rmsd 2.99616e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7371999 vol min/aver 0.286! load imb.: force 10.0% pme mesh/force 1.078 Step Time 7372000 14744.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41526e+03 2.44709e+04 1.78709e+04 1.64289e+02 3.41399e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59729e+04 -2.21376e+03 -2.59004e+05 6.35244e+02 -1.44274e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45591e+04 -8.97151e+04 1.91974e+05 2.92032e+02 -4.47515e+01 Constr. rmsd 2.95017e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7372999 vol min/aver 0.298! load imb.: force 12.2% pme mesh/force 1.087 Step Time 7373000 14746.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46470e+03 2.47371e+04 1.81106e+04 1.54357e+02 3.51704e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60706e+04 -2.53888e+03 -2.58524e+05 6.30869e+02 -1.43378e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53739e+04 -8.80038e+04 1.91986e+05 2.96393e+02 7.87666e+01 Constr. rmsd 3.00823e-06 DD step 7373999 vol min/aver 0.286 load imb.: force 11.1% pme mesh/force 1.137 Step Time 7374000 14748.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51296e+03 2.45729e+04 1.80871e+04 1.91615e+02 3.56066e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58762e+04 -2.42209e+03 -2.58724e+05 6.32128e+02 -1.43712e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59657e+04 -8.77466e+04 1.91959e+05 2.99561e+02 7.95128e+01 Constr. rmsd 3.09001e-06 DD step 7374999 vol min/aver 0.290 load imb.: force 12.2% pme mesh/force 1.139 Step Time 7375000 14750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48240e+03 2.39709e+04 1.78270e+04 1.82532e+02 3.49906e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61483e+04 -2.06492e+03 -2.59555e+05 5.80453e+02 -1.44930e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54563e+04 -8.94732e+04 1.91972e+05 2.96834e+02 6.32666e+02 Constr. rmsd 3.17981e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7375999 vol min/aver 0.311! load imb.: force 11.2% pme mesh/force 1.125 Step Time 7376000 14752.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45106e+03 2.44263e+04 1.79198e+04 1.83457e+02 3.45170e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59089e+04 -2.31933e+03 -2.59129e+05 6.22471e+02 -1.44484e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51140e+04 -8.93705e+04 1.92123e+05 2.95002e+02 1.89732e+02 Constr. rmsd 2.98945e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7376999 vol min/aver 0.322! load imb.: force 10.5% pme mesh/force 1.132 Step Time 7377000 14754.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40901e+03 2.44106e+04 1.81108e+04 1.53820e+02 3.36808e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57316e+04 -2.97183e+03 -2.58120e+05 5.96170e+02 -1.44312e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48979e+04 -8.94140e+04 1.92197e+05 2.93845e+02 -3.61889e+02 Constr. rmsd 2.92465e-06 DD step 7377999 vol min/aver 0.329 load imb.: force 8.2% pme mesh/force 1.144 Step Time 7378000 14756.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33826e+03 2.42066e+04 1.80620e+04 1.72781e+02 3.58166e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59432e+04 -2.83973e+03 -2.58640e+05 6.24792e+02 -1.44550e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54599e+04 -8.90903e+04 1.92226e+05 2.96854e+02 7.15500e+01 Constr. rmsd 3.11600e-06 DD step 7378999 vol min/aver 0.334 load imb.: force 7.4% pme mesh/force 1.189 Step Time 7379000 14758.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.76304e+03 2.46313e+04 1.78596e+04 1.99491e+02 3.49162e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60580e+04 -2.24195e+03 -2.58601e+05 6.46900e+02 -1.43193e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53599e+04 -8.78333e+04 1.92224e+05 2.96318e+02 -8.81089e+00 Constr. rmsd 2.99533e-06 DD step 7379999 vol min/aver 0.312 load imb.: force 10.3% pme mesh/force 1.195 Step Time 7380000 14760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50056e+03 2.40903e+04 1.80286e+04 1.76224e+02 3.59788e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61257e+04 -2.80241e+03 -2.57970e+05 6.00741e+02 -1.43653e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44970e+04 -8.91558e+04 1.92044e+05 2.91699e+02 2.83921e+02 Constr. rmsd 2.87603e-06 DD step 7380999 vol min/aver 0.331 load imb.: force 8.9% pme mesh/force 1.186 Step Time 7381000 14762.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53225e+03 2.41745e+04 1.79290e+04 1.83623e+02 3.36741e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59152e+04 -2.75173e+03 -2.58005e+05 6.10402e+02 -1.44044e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50747e+04 -8.89692e+04 1.92047e+05 2.94791e+02 -5.47372e+02 Constr. rmsd 2.95337e-06 DD step 7381999 vol min/aver 0.351 load imb.: force 9.7% pme mesh/force 1.124 Step Time 7382000 14764.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62288e+03 2.40353e+04 1.81067e+04 1.64725e+02 3.39661e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58044e+04 -2.70301e+03 -2.58091e+05 6.45293e+02 -1.44018e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54098e+04 -8.86081e+04 1.92113e+05 2.96585e+02 -4.01589e+02 Constr. rmsd 3.09151e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7382999 vol min/aver 0.355! load imb.: force 8.7% pme mesh/force 1.097 Step Time 7383000 14766.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59059e+03 2.41549e+04 1.79060e+04 1.59061e+02 3.47117e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60293e+04 -2.49654e+03 -2.58536e+05 6.16645e+02 -1.44105e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51934e+04 -8.89113e+04 1.92205e+05 2.95427e+02 -5.40820e+02 Constr. rmsd 3.11406e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7383999 vol min/aver 0.349! load imb.: force 9.7% pme mesh/force 1.153 Step Time 7384000 14768.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32982e+03 2.41822e+04 1.80889e+04 1.80223e+02 3.54584e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58649e+04 -1.88277e+03 -2.59644e+05 6.32769e+02 -1.44702e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45268e+04 -9.01750e+04 1.92313e+05 2.91859e+02 3.08706e+02 Constr. rmsd 2.95812e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7384999 vol min/aver 0.321! load imb.: force 10.6% pme mesh/force 1.171 Step Time 7385000 14770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39682e+03 2.40611e+04 1.81050e+04 1.86259e+02 3.53796e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59906e+04 -2.28337e+03 -2.59300e+05 6.35292e+02 -1.44670e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47287e+04 -8.99417e+04 1.92196e+05 2.92939e+02 -1.10963e+01 Constr. rmsd 3.03135e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7385999 vol min/aver 0.340! load imb.: force 12.0% pme mesh/force 1.115 Step Time 7386000 14772.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51509e+03 2.39819e+04 1.80715e+04 2.05103e+02 3.48714e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57517e+04 -2.65848e+03 -2.59243e+05 6.29025e+02 -1.45260e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50531e+04 -9.02065e+04 1.92402e+05 2.94676e+02 -1.07149e+02 Constr. rmsd 2.87221e-06 DD step 7386999 vol min/aver 0.330 load imb.: force 9.2% pme mesh/force 1.111 Step Time 7387000 14774.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33919e+03 2.42389e+04 1.83023e+04 1.60220e+02 3.43432e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58274e+04 -1.73680e+03 -2.60010e+05 6.51749e+02 -1.44792e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48150e+04 -8.99774e+04 1.92431e+05 2.93402e+02 -3.09566e+01 Constr. rmsd 2.98905e-06 DD step 7387999 vol min/aver 0.336 load imb.: force 21.1% pme mesh/force 1.008 Step Time 7388000 14776.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52980e+03 2.43619e+04 1.82842e+04 1.76844e+02 3.46473e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57415e+04 -2.16546e+03 -2.58860e+05 6.39006e+02 -1.43827e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52931e+04 -8.85342e+04 1.92478e+05 2.95960e+02 3.81703e+02 Constr. rmsd 2.96921e-06 DD step 7388999 vol min/aver 0.343 load imb.: force 10.8% pme mesh/force 1.104 Step Time 7389000 14778.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50443e+03 2.44567e+04 1.80088e+04 1.70003e+02 3.45477e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57990e+04 -2.24634e+03 -2.58525e+05 6.66276e+02 -1.43712e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54751e+04 -8.82364e+04 1.92332e+05 2.96935e+02 -3.47765e+02 Constr. rmsd 3.03546e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7389999 vol min/aver 0.340! load imb.: force 12.5% pme mesh/force 1.095 Step Time 7390000 14780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51344e+03 2.42957e+04 1.83003e+04 2.12648e+02 3.53196e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59630e+04 -2.31280e+03 -2.58468e+05 6.57011e+02 -1.43306e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51774e+04 -8.81288e+04 1.92274e+05 2.95341e+02 4.47453e+02 Constr. rmsd 3.01376e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7390999 vol min/aver 0.344! load imb.: force 7.8% pme mesh/force 1.139 Step Time 7391000 14782.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63008e+03 2.39137e+04 1.80978e+04 1.66335e+02 3.50462e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60821e+04 -2.32182e+03 -2.59154e+05 6.48433e+02 -1.44432e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51906e+04 -8.92417e+04 1.92420e+05 2.95412e+02 -4.17018e+02 Constr. rmsd 2.99100e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7391999 vol min/aver 0.335! load imb.: force 11.2% pme mesh/force 1.130 Step Time 7392000 14784.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44080e+03 2.41321e+04 1.80643e+04 1.64371e+02 3.45044e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61268e+04 -2.03951e+03 -2.59116e+05 6.33816e+02 -1.44143e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45531e+04 -8.95894e+04 1.92635e+05 2.92000e+02 -1.27853e+02 Constr. rmsd 2.82813e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7392999 vol min/aver 0.333! load imb.: force 12.3% pme mesh/force 1.073 Step Time 7393000 14786.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47756e+03 2.42227e+04 1.80606e+04 1.88228e+02 3.45764e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59900e+04 -1.53231e+03 -2.59764e+05 6.37991e+02 -1.44261e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54481e+04 -8.88133e+04 1.92687e+05 2.96790e+02 7.46021e+02 Constr. rmsd 2.98308e-06 DD step 7393999 vol min/aver 0.357 load imb.: force 9.5% pme mesh/force 1.111 Step Time 7394000 14788.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55504e+03 2.43250e+04 1.81456e+04 1.97129e+02 3.47070e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62812e+04 -2.46175e+03 -2.58772e+05 6.18544e+02 -1.43640e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58866e+04 -8.77535e+04 1.92707e+05 2.99137e+02 2.93222e+02 Constr. rmsd 3.17878e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7394999 vol min/aver 0.355! load imb.: force 10.2% pme mesh/force 1.118 Step Time 7395000 14790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39553e+03 2.45709e+04 1.81347e+04 1.77990e+02 3.43311e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59136e+04 -1.85732e+03 -2.59455e+05 6.24136e+02 -1.44063e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53497e+04 -8.87130e+04 1.92692e+05 2.96264e+02 -2.75046e+01 Constr. rmsd 3.12208e-06 DD step 7395999 vol min/aver 0.349 load imb.: force 19.7% pme mesh/force 1.045 Step Time 7396000 14792.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33685e+03 2.45807e+04 1.80890e+04 1.84220e+02 3.52270e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59109e+04 -2.38480e+03 -2.58752e+05 6.12727e+02 -1.43899e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52423e+04 -8.86570e+04 1.92852e+05 2.95689e+02 -3.33392e+02 Constr. rmsd 2.93752e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7396999 vol min/aver 0.353! load imb.: force 12.8% pme mesh/force 1.069 Step Time 7397000 14794.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39040e+03 2.42044e+04 1.78895e+04 1.68899e+02 3.45888e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62856e+04 -2.01241e+03 -2.59333e+05 5.90067e+02 -1.44358e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53463e+04 -8.90117e+04 1.92863e+05 2.96245e+02 5.33092e+02 Constr. rmsd 2.90468e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7397999 vol min/aver 0.351! load imb.: force 10.4% pme mesh/force 1.120 Step Time 7398000 14796.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50828e+03 2.41702e+04 1.79975e+04 1.90124e+02 3.41605e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62824e+04 -1.37184e+03 -2.59999e+05 6.24157e+02 -1.44182e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58227e+04 -8.83590e+04 1.92904e+05 2.98795e+02 2.51200e+02 Constr. rmsd 3.08174e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7398999 vol min/aver 0.347! load imb.: force 8.8% pme mesh/force 1.134 Step Time 7399000 14798.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61315e+03 2.42711e+04 1.81206e+04 2.11669e+02 3.49287e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60129e+04 -2.29513e+03 -2.58776e+05 6.02054e+02 -1.43747e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53057e+04 -8.84413e+04 1.92979e+05 2.96028e+02 3.56665e+01 Constr. rmsd 3.07874e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7399999 vol min/aver 0.331! load imb.: force 9.8% pme mesh/force 1.108 Step Time 7400000 14800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33278e+03 2.40902e+04 1.80111e+04 2.23672e+02 3.48211e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60118e+04 -2.50230e+03 -2.59566e+05 6.15910e+02 -1.45300e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50132e+04 -9.02872e+04 1.92864e+05 2.94462e+02 2.32470e+02 Constr. rmsd 2.91588e-06 DD step 7400999 vol min/aver 0.333 load imb.: force 9.4% pme mesh/force 1.101 Step Time 7401000 14802.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24352e+03 2.44464e+04 1.80517e+04 2.09917e+02 3.44012e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59304e+04 -2.28685e+03 -2.59459e+05 6.19953e+02 -1.44804e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51956e+04 -8.96084e+04 1.92912e+05 2.95438e+02 3.02264e+02 Constr. rmsd 2.92502e-06 DD step 7401999 vol min/aver 0.346 load imb.: force 11.8% pme mesh/force 1.109 Step Time 7402000 14804.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49825e+03 2.41585e+04 1.79687e+04 1.72936e+02 3.45772e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61252e+04 -1.81166e+03 -2.59602e+05 6.23925e+02 -1.44408e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52303e+04 -8.91781e+04 1.92925e+05 2.95624e+02 -1.47867e+02 Constr. rmsd 2.93511e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7402999 vol min/aver 0.357! load imb.: force 10.7% pme mesh/force 1.129 Step Time 7403000 14806.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57229e+03 2.44091e+04 1.80775e+04 1.70902e+02 3.56707e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60785e+04 -2.40767e+03 -2.58492e+05 6.15539e+02 -1.43409e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51633e+04 -8.82459e+04 1.92992e+05 2.95265e+02 1.34245e+01 Constr. rmsd 2.92752e-06 DD step 7403999 vol min/aver 0.340 load imb.: force 10.9% pme mesh/force 1.115 Step Time 7404000 14808.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39362e+03 2.41342e+04 1.81842e+04 1.54970e+02 3.57979e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60711e+04 -2.38709e+03 -2.58662e+05 6.40850e+02 -1.43891e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57027e+04 -8.81880e+04 1.92999e+05 2.98153e+02 -1.02597e+02 Constr. rmsd 2.98049e-06 DD step 7404999 vol min/aver 0.327 load imb.: force 12.8% pme mesh/force 1.118 Step Time 7405000 14810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55857e+03 2.44798e+04 1.81106e+04 2.06666e+02 3.62165e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61059e+04 -2.00770e+03 -2.58860e+05 6.68271e+02 -1.43117e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50048e+04 -8.81118e+04 1.92878e+05 2.94417e+02 4.84536e+01 Constr. rmsd 2.97320e-06 DD step 7405999 vol min/aver 0.344 load imb.: force 11.4% pme mesh/force 1.115 Step Time 7406000 14812.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60637e+03 2.43877e+04 1.80723e+04 1.89059e+02 3.44526e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59791e+04 -1.68214e+03 -2.59612e+05 6.31876e+02 -1.43983e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51099e+04 -8.88729e+04 1.92909e+05 2.94980e+02 -4.75808e+02 Constr. rmsd 3.11575e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7406999 vol min/aver 0.330! load imb.: force 11.7% pme mesh/force 1.107 Step Time 7407000 14814.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44219e+03 2.41840e+04 1.82063e+04 1.92084e+02 3.41590e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60518e+04 -2.20557e+03 -2.58407e+05 6.71820e+02 -1.43449e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54833e+04 -8.79653e+04 1.92851e+05 2.96979e+02 -1.39322e+02 Constr. rmsd 2.93002e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7407999 vol min/aver 0.338! load imb.: force 9.7% pme mesh/force 1.133 Step Time 7408000 14816.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37052e+03 2.41773e+04 1.79901e+04 2.04727e+02 3.63498e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59605e+04 -1.79420e+03 -2.58630e+05 6.51193e+02 -1.43435e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56988e+04 -8.77365e+04 1.92954e+05 2.98132e+02 8.34690e+02 Constr. rmsd 3.06536e-06 DD step 7408999 vol min/aver 0.335 load imb.: force 11.3% pme mesh/force 1.119 Step Time 7409000 14818.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.76442e+03 2.47696e+04 1.79451e+04 1.96997e+02 3.33371e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58110e+04 -1.96513e+03 -2.58444e+05 6.15173e+02 -1.42973e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54540e+04 -8.75187e+04 1.93000e+05 2.96822e+02 -1.77075e+02 Constr. rmsd 2.99488e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 7409999 vol min/aver 0.323! load imb.: force 14.8% pme mesh/force 1.044 Step Time 7410000 14820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.74296e+03 2.46447e+04 1.82195e+04 1.29218e+02 3.32464e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59216e+04 -2.71800e+03 -2.57876e+05 6.05837e+02 -1.43005e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48402e+04 -8.81652e+04 1.93069e+05 2.93536e+02 -6.19606e+02 Constr. rmsd 2.98138e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7410999 vol min/aver 0.347! load imb.: force 11.0% pme mesh/force 1.090 Step Time 7411000 14822.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48982e+03 2.42787e+04 1.81131e+04 1.76321e+02 3.45225e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60976e+04 -2.25860e+03 -2.59202e+05 6.23110e+02 -1.44230e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49067e+04 -8.93232e+04 1.93203e+05 2.93892e+02 -2.15631e+02 Constr. rmsd 3.00187e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7411999 vol min/aver 0.351! load imb.: force 11.7% pme mesh/force 1.074 Step Time 7412000 14824.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54604e+03 2.48278e+04 1.81363e+04 1.75252e+02 3.50968e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59829e+04 -2.13505e+03 -2.58190e+05 5.84351e+02 -1.42562e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54712e+04 -8.70910e+04 1.93272e+05 2.96914e+02 1.90782e+02 Constr. rmsd 3.05570e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 7412999 vol min/aver 0.372! load imb.: force 12.6% pme mesh/force 1.042 Step Time 7413000 14826.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49107e+03 2.43670e+04 1.82057e+04 1.57189e+02 3.50184e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58424e+04 -2.31141e+03 -2.58718e+05 6.46429e+02 -1.43818e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54066e+04 -8.84115e+04 1.93303e+05 2.96568e+02 -2.30896e+02 Constr. rmsd 3.08934e-06 DD step 7413999 vol min/aver 0.365 load imb.: force 12.0% pme mesh/force 1.092 Step Time 7414000 14828.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56048e+03 2.43886e+04 1.79325e+04 2.12909e+02 3.42634e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57872e+04 -2.35908e+03 -2.58368e+05 6.35607e+02 -1.43784e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55376e+04 -8.82461e+04 1.93464e+05 2.97269e+02 -3.56837e+02 Constr. rmsd 3.04622e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7414999 vol min/aver 0.349! load imb.: force 14.6% pme mesh/force 1.045 Step Time 7415000 14830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51053e+03 2.45976e+04 1.80393e+04 1.77327e+02 3.40250e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58361e+04 -2.20744e+03 -2.58591e+05 6.82717e+02 -1.43552e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50045e+04 -8.85478e+04 1.93509e+05 2.94416e+02 1.67388e+02 Constr. rmsd 2.95501e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7415999 vol min/aver 0.343! load imb.: force 9.8% pme mesh/force 1.136 Step Time 7416000 14832.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44878e+03 2.46024e+04 1.79890e+04 2.20615e+02 3.44046e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58629e+04 -1.73810e+03 -2.59252e+05 6.13512e+02 -1.43813e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56481e+04 -8.81644e+04 1.93486e+05 2.97860e+02 4.39206e+02 Constr. rmsd 2.99404e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7416999 vol min/aver 0.342! load imb.: force 10.6% pme mesh/force 1.170 Step Time 7417000 14834.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54729e+03 2.42609e+04 1.80768e+04 1.70823e+02 3.45382e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57757e+04 -1.90124e+03 -2.59449e+05 6.40940e+02 -1.44424e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56161e+04 -8.88077e+04 1.93498e+05 2.97689e+02 4.17708e+02 Constr. rmsd 3.09303e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7417999 vol min/aver 0.340! load imb.: force 10.6% pme mesh/force 1.175 Step Time 7418000 14836.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42845e+03 2.44678e+04 1.79924e+04 1.74952e+02 3.50211e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57025e+04 -2.07352e+03 -2.58897e+05 6.07859e+02 -1.44094e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55597e+04 -8.85344e+04 1.93509e+05 2.97388e+02 1.53229e+02 Constr. rmsd 3.03508e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7418999 vol min/aver 0.347! load imb.: force 13.2% pme mesh/force 1.180 Step Time 7419000 14838.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32353e+03 2.41810e+04 1.78687e+04 1.88411e+02 3.44972e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62466e+04 -2.47228e+03 -2.59027e+05 6.29691e+02 -1.44611e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48169e+04 -8.97943e+04 1.93582e+05 2.93412e+02 3.07712e+02 Constr. rmsd 2.90218e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7419999 vol min/aver 0.314! load imb.: force 8.2% pme mesh/force 1.140 Step Time 7420000 14840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57681e+03 2.43264e+04 1.82523e+04 1.61369e+02 3.53343e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59713e+04 -2.71717e+03 -2.58137e+05 6.19496e+02 -1.43413e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55918e+04 -8.78215e+04 1.93754e+05 2.97559e+02 -4.45697e+02 Constr. rmsd 2.99256e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7420999 vol min/aver 0.342! load imb.: force 10.8% pme mesh/force 1.107 Step Time 7421000 14842.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47852e+03 2.37919e+04 1.80725e+04 1.77150e+02 3.60014e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57566e+04 -2.00042e+03 -2.59077e+05 6.68832e+02 -1.44532e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61344e+04 -8.83977e+04 1.93729e+05 3.00464e+02 5.26093e+02 Constr. rmsd 3.22262e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7421999 vol min/aver 0.341! load imb.: force 11.6% pme mesh/force 1.060 Step Time 7422000 14844.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51087e+03 2.42671e+04 1.80973e+04 1.59520e+02 3.42642e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58849e+04 -2.27434e+03 -2.58296e+05 6.60296e+02 -1.43564e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49371e+04 -8.86268e+04 1.93757e+05 2.94055e+02 -4.15523e+01 Constr. rmsd 2.78340e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 7422999 vol min/aver 0.349! load imb.: force 9.2% pme mesh/force 1.119 Step Time 7423000 14846.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42160e+03 2.38488e+04 1.81449e+04 1.82363e+02 3.61355e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59629e+04 -1.66377e+03 -2.59089e+05 5.62906e+02 -1.44016e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49331e+04 -8.90824e+04 1.93676e+05 2.94034e+02 6.49550e+02 Constr. rmsd 2.99653e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7423999 vol min/aver 0.326! load imb.: force 10.6% pme mesh/force 1.091 Step Time 7424000 14848.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43019e+03 2.42568e+04 1.79370e+04 1.55245e+02 3.49779e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60435e+04 -1.59112e+03 -2.59368e+05 6.33297e+02 -1.44005e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58631e+04 -8.81421e+04 1.93614e+05 2.99011e+02 5.44321e+01 Constr. rmsd 3.09200e-06 DD step 7424999 vol min/aver 0.330 load imb.: force 7.9% pme mesh/force 1.081 Step Time 7425000 14850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49556e+03 2.42088e+04 1.81464e+04 1.71381e+02 3.58437e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61021e+04 -1.86109e+03 -2.59031e+05 6.32820e+02 -1.43550e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50818e+04 -8.84684e+04 1.93817e+05 2.94829e+02 2.15104e+02 Constr. rmsd 2.93984e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 7425999 vol min/aver 0.318! load imb.: force 14.5% pme mesh/force 1.134 Step Time 7426000 14852.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52193e+03 2.43922e+04 1.79670e+04 2.14948e+02 3.45398e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59973e+04 -2.33090e+03 -2.58679e+05 6.20688e+02 -1.43842e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56595e+04 -8.81825e+04 1.93804e+05 2.97922e+02 -1.93331e+02 Constr. rmsd 2.94738e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7426999 vol min/aver 0.327! load imb.: force 11.3% pme mesh/force 1.091 Step Time 7427000 14854.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48698e+03 2.44195e+04 1.83551e+04 1.70190e+02 3.39869e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57655e+04 -2.93582e+03 -2.58358e+05 6.42937e+02 -1.44055e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50918e+04 -8.89631e+04 1.93799e+05 2.94883e+02 -6.93685e+02 Constr. rmsd 2.95749e-06 DD step 7427999 vol min/aver 0.328 load imb.: force 7.9% pme mesh/force 1.091 Step Time 7428000 14856.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47381e+03 2.41933e+04 1.80165e+04 2.05587e+02 3.49791e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56346e+04 -1.26902e+03 -2.59273e+05 6.65952e+02 -1.43854e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47648e+04 -8.90892e+04 1.93703e+05 2.93133e+02 6.11412e+02 Constr. rmsd 3.09177e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 7428999 vol min/aver 0.305! load imb.: force 11.0% pme mesh/force 1.087 Step Time 7429000 14858.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52515e+03 2.45430e+04 1.79334e+04 1.69802e+02 3.45069e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56207e+04 -2.21456e+03 -2.57857e+05 6.50932e+02 -1.43178e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56505e+04 -8.75274e+04 1.93787e+05 2.97874e+02 -6.45998e+02 Constr. rmsd 2.95412e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7429999 vol min/aver 0.313! load imb.: force 10.8% pme mesh/force 1.122 Step Time 7430000 14860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52612e+03 2.42044e+04 1.80868e+04 1.82166e+02 3.44060e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56869e+04 -2.04336e+03 -2.58201e+05 6.19260e+02 -1.43498e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56505e+04 -8.78478e+04 1.93883e+05 2.97874e+02 4.63779e+01 Constr. rmsd 3.03150e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 7430999 vol min/aver 0.326! load imb.: force 9.6% pme mesh/force 1.112 Step Time 7431000 14862.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45515e+03 2.45695e+04 1.79826e+04 1.69901e+02 3.38942e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55598e+04 -2.08636e+03 -2.58034e+05 6.31228e+02 -1.43363e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59728e+04 -8.73901e+04 1.93945e+05 2.99599e+02 -3.22562e+02 Constr. rmsd 3.03896e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7431999 vol min/aver 0.344! load imb.: force 12.7% pme mesh/force 1.099 Step Time 7432000 14864.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33346e+03 2.45038e+04 1.78980e+04 2.14395e+02 3.37365e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55676e+04 -2.21840e+03 -2.58489e+05 6.49221e+02 -1.44168e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55102e+04 -8.86576e+04 1.93988e+05 2.97122e+02 1.90281e+02 Constr. rmsd 3.10736e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 7432999 vol min/aver 0.352! load imb.: force 8.3% pme mesh/force 1.145 Step Time 7433000 14866.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42605e+03 2.42851e+04 1.80251e+04 1.62835e+02 3.47697e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57394e+04 -2.50854e+03 -2.57931e+05 6.38008e+02 -1.43687e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57088e+04 -8.79778e+04 1.93958e+05 2.98185e+02 -1.20076e+02 Constr. rmsd 2.92291e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7433999 vol min/aver 0.343! load imb.: force 7.6% pme mesh/force 1.111 Step Time 7434000 14868.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54063e+03 2.46564e+04 1.80938e+04 1.76885e+02 3.38359e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55575e+04 -2.15317e+03 -2.58480e+05 6.60352e+02 -1.43564e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49381e+04 -8.86260e+04 1.94084e+05 2.94060e+02 2.88278e+02 Constr. rmsd 3.04028e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7434999 vol min/aver 0.314! load imb.: force 8.6% pme mesh/force 1.119 Step Time 7435000 14870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45177e+03 2.40749e+04 1.79712e+04 2.57565e+02 3.48367e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55682e+04 -1.82610e+03 -2.59427e+05 6.00618e+02 -1.44845e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54054e+04 -8.94398e+04 1.94078e+05 2.96561e+02 6.63843e+00 Constr. rmsd 2.98728e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7435999 vol min/aver 0.296! load imb.: force 12.0% pme mesh/force 1.157 Step Time 7436000 14872.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44523e+03 2.43672e+04 1.80525e+04 2.26743e+02 3.49779e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58380e+04 -1.71579e+03 -2.59970e+05 5.85133e+02 -1.44673e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50002e+04 -8.96725e+04 1.94175e+05 2.94393e+02 3.01372e+02 Constr. rmsd 3.23155e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 7436999 vol min/aver 0.308! load imb.: force 11.5% pme mesh/force 1.084 Step Time 7437000 14874.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39975e+03 2.40007e+04 1.80102e+04 2.43115e+02 3.48521e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56492e+04 -2.22184e+03 -2.59081e+05 6.09691e+02 -1.44905e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47981e+04 -9.01071e+04 1.94221e+05 2.93311e+02 -2.05452e+02 Constr. rmsd 3.08269e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 7437999 vol min/aver 0.318! load imb.: force 11.6% pme mesh/force 1.136 Step Time 7438000 14876.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35110e+03 2.43569e+04 1.79746e+04 1.67157e+02 3.37920e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56263e+04 -2.43716e+03 -2.58609e+05 6.73604e+02 -1.44518e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55739e+04 -8.89438e+04 1.94266e+05 2.97463e+02 -7.79543e+01 Constr. rmsd 3.09592e-06 DD step 7438999 vol min/aver 0.296 load imb.: force 10.2% pme mesh/force 1.088 Step Time 7439000 14878.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39834e+03 2.43949e+04 1.79812e+04 1.84426e+02 3.50717e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56261e+04 -2.38312e+03 -2.58484e+05 6.33064e+02 -1.44142e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56187e+04 -8.85230e+04 1.94363e+05 2.97703e+02 4.94362e+01 Constr. rmsd 3.02547e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7439999 vol min/aver 0.297! load imb.: force 11.8% pme mesh/force 1.078 Step Time 7440000 14880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54235e+03 2.43501e+04 1.79417e+04 1.81799e+02 3.48107e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56427e+04 -1.94456e+03 -2.58966e+05 6.61806e+02 -1.44109e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45059e+04 -8.96028e+04 1.94457e+05 2.91747e+02 -8.97603e+00 Constr. rmsd 3.02297e-06 DD step 7440999 vol min/aver 0.311 load imb.: force 11.0% pme mesh/force 1.109 Step Time 7441000 14882.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35339e+03 2.44961e+04 1.81202e+04 1.68716e+02 3.55916e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57335e+04 -2.81396e+03 -2.58675e+05 6.17482e+02 -1.44440e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48422e+04 -8.95982e+04 1.94457e+05 2.93547e+02 1.17630e+02 Constr. rmsd 2.93667e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7441999 vol min/aver 0.348! load imb.: force 9.0% pme mesh/force 1.116 Step Time 7442000 14884.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59979e+03 2.43328e+04 1.79205e+04 1.68274e+02 3.40479e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58430e+04 -2.19991e+03 -2.58868e+05 6.07304e+02 -1.44191e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52198e+04 -8.89715e+04 1.94540e+05 2.95568e+02 -4.65908e+02 Constr. rmsd 2.92513e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7442999 vol min/aver 0.320! load imb.: force 9.4% pme mesh/force 1.100 Step Time 7443000 14886.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48856e+03 2.45604e+04 1.79089e+04 1.60245e+02 3.42886e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57456e+04 -2.46268e+03 -2.58356e+05 6.35502e+02 -1.43891e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48162e+04 -8.90744e+04 1.94569e+05 2.93408e+02 -2.82636e+02 Constr. rmsd 3.02828e-06 DD step 7443999 vol min/aver 0.294 load imb.: force 12.0% pme mesh/force 1.104 Step Time 7444000 14888.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55804e+03 2.42123e+04 1.79615e+04 1.58231e+02 3.40543e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58415e+04 -2.91971e+03 -2.57781e+05 6.50641e+02 -1.43913e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52919e+04 -8.86213e+04 1.94619e+05 2.95954e+02 -4.72449e+02 Constr. rmsd 3.07984e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7444999 vol min/aver 0.285! load imb.: force 10.7% pme mesh/force 1.082 Step Time 7445000 14890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59031e+03 2.46597e+04 1.78266e+04 2.05988e+02 3.37427e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58685e+04 -2.56532e+03 -2.58383e+05 6.13064e+02 -1.43810e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45548e+04 -8.92548e+04 1.94604e+05 2.92009e+02 -4.45731e+02 Constr. rmsd 3.03521e-06 DD step 7445999 vol min/aver 0.294 load imb.: force 7.9% pme mesh/force 1.085 Step Time 7446000 14892.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58049e+03 2.45889e+04 1.80448e+04 1.46133e+02 3.39966e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58662e+04 -2.06933e+03 -2.58963e+05 6.24655e+02 -1.43782e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55171e+04 -8.82648e+04 1.94734e+05 2.97160e+02 6.85727e+01 Constr. rmsd 3.02557e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7446999 vol min/aver 0.303! load imb.: force 12.2% pme mesh/force 1.101 Step Time 7447000 14894.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.73174e+03 2.43899e+04 1.79282e+04 1.58822e+02 3.42093e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56481e+04 -2.73894e+03 -2.57914e+05 6.55501e+02 -1.43720e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51193e+04 -8.86007e+04 1.94735e+05 2.95030e+02 -4.78989e+02 Constr. rmsd 2.97726e-06 DD step 7447999 vol min/aver 0.318 load imb.: force 9.3% pme mesh/force 1.091 Step Time 7448000 14896.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44861e+03 2.41676e+04 1.80308e+04 1.88206e+02 3.34954e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57214e+04 -3.13628e+03 -2.57829e+05 6.59237e+02 -1.44400e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56095e+04 -8.87904e+04 1.94777e+05 2.97654e+02 -3.86483e+02 Constr. rmsd 3.05316e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7448999 vol min/aver 0.318! load imb.: force 8.2% pme mesh/force 1.102 Step Time 7449000 14898.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40445e+03 2.45865e+04 1.79461e+04 2.06116e+02 3.40546e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55300e+04 -2.03086e+03 -2.58960e+05 6.30183e+02 -1.44282e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56279e+04 -8.86539e+04 1.94941e+05 2.97752e+02 4.39650e+02 Constr. rmsd 3.04889e-06 DD step 7449999 vol min/aver 0.314 load imb.: force 9.9% pme mesh/force 1.101 Step Time 7450000 14900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58125e+03 2.42651e+04 1.80140e+04 1.63646e+02 3.40688e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56571e+04 -1.85758e+03 -2.59249e+05 6.63466e+02 -1.44355e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55767e+04 -8.87782e+04 1.94888e+05 2.97478e+02 -2.30343e+02 Constr. rmsd 2.97135e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 7450999 vol min/aver 0.325! load imb.: force 10.4% pme mesh/force 1.073 Step Time 7451000 14902.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47861e+03 2.41808e+04 1.81273e+04 1.62899e+02 3.40655e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56061e+04 -1.65841e+03 -2.59365e+05 6.33114e+02 -1.44428e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44151e+04 -9.00129e+04 1.94951e+05 2.91261e+02 1.64412e+02 Constr. rmsd 2.85319e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7451999 vol min/aver 0.315! load imb.: force 13.8% pme mesh/force 1.170 Step Time 7452000 14904.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61542e+03 2.44465e+04 1.79592e+04 1.90747e+02 3.30842e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59123e+04 -1.60544e+03 -2.60458e+05 6.60234e+02 -1.44971e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49000e+04 -9.00711e+04 1.95125e+05 2.93856e+02 -3.27271e+02 Constr. rmsd 2.93582e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7452999 vol min/aver 0.308! load imb.: force 11.5% pme mesh/force 1.117 Step Time 7453000 14906.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46575e+03 2.44568e+04 1.79668e+04 1.86370e+02 3.40582e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56923e+04 -2.12492e+03 -2.59094e+05 6.04445e+02 -1.44440e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56853e+04 -8.87550e+04 1.94962e+05 2.98060e+02 -2.67399e+02 Constr. rmsd 3.11710e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7453999 vol min/aver 0.307! load imb.: force 11.6% pme mesh/force 1.091 Step Time 7454000 14908.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52595e+03 2.45059e+04 1.78634e+04 1.80100e+02 3.37920e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55266e+04 -2.39694e+03 -2.58087e+05 6.14606e+02 -1.43888e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51216e+04 -8.87662e+04 1.94886e+05 2.95042e+02 3.43658e+02 Constr. rmsd 2.99966e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7454999 vol min/aver 0.307! load imb.: force 11.7% pme mesh/force 1.052 Step Time 7455000 14910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44210e+03 2.43802e+04 1.79541e+04 1.71082e+02 3.48369e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57797e+04 -1.91080e+03 -2.58963e+05 5.86177e+02 -1.44076e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60959e+04 -8.79805e+04 1.94888e+05 3.00257e+02 -1.08746e+02 Constr. rmsd 3.02391e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7455999 vol min/aver 0.305! load imb.: force 10.6% pme mesh/force 1.107 Step Time 7456000 14912.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54761e+03 2.43353e+04 1.79249e+04 1.75622e+02 3.44994e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58700e+04 -1.57852e+03 -2.58796e+05 6.31543e+02 -1.43440e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48711e+04 -8.85685e+04 1.94966e+05 2.93702e+02 7.31418e+02 Constr. rmsd 2.97418e-06 DD step 7456999 vol min/aver 0.320 load imb.: force 9.1% pme mesh/force 1.168 Step Time 7457000 14914.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42956e+03 2.41583e+04 1.79539e+04 1.82884e+02 3.40744e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55256e+04 -1.71850e+03 -2.58641e+05 6.51667e+02 -1.44050e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52276e+04 -8.88224e+04 1.94882e+05 2.95610e+02 2.65726e+02 Constr. rmsd 3.08903e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7457999 vol min/aver 0.341! load imb.: force 8.2% pme mesh/force 1.106 Step Time 7458000 14916.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50822e+03 2.43779e+04 1.79239e+04 1.82013e+02 3.55294e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58310e+04 -1.44866e+03 -2.59711e+05 6.83715e+02 -1.44100e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46807e+04 -8.94194e+04 1.95032e+05 2.92682e+02 2.69814e+02 Constr. rmsd 2.96333e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7458999 vol min/aver 0.336! load imb.: force 8.8% pme mesh/force 1.128 Step Time 7459000 14918.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56244e+03 2.45231e+04 1.80605e+04 1.64420e+02 3.42886e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57066e+04 -2.37466e+03 -2.58382e+05 5.79391e+02 -1.43732e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59001e+04 -8.78316e+04 1.95064e+05 2.99210e+02 3.48076e+01 Constr. rmsd 3.05749e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7459999 vol min/aver 0.341! load imb.: force 10.9% pme mesh/force 1.086 Step Time 7460000 14920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24586e+03 2.42742e+04 1.81040e+04 1.80558e+02 3.47850e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58980e+04 -2.41957e+03 -2.58517e+05 5.90868e+02 -1.44165e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52795e+04 -8.88853e+04 1.95002e+05 2.95888e+02 2.09942e+02 Constr. rmsd 3.08593e-06 DD step 7460999 vol min/aver 0.324 load imb.: force 9.5% pme mesh/force 1.133 Step Time 7461000 14922.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47746e+03 2.40126e+04 1.81863e+04 2.01828e+02 3.51032e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57913e+04 -1.86693e+03 -2.59253e+05 6.26246e+02 -1.44314e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50200e+04 -8.92940e+04 1.95032e+05 2.94499e+02 -4.24367e+02 Constr. rmsd 2.94996e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7461999 vol min/aver 0.327! load imb.: force 10.4% pme mesh/force 1.072 Step Time 7462000 14924.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68150e+03 2.44692e+04 1.80861e+04 1.65118e+02 3.45816e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55633e+04 -1.44790e+03 -2.58985e+05 6.08523e+02 -1.43401e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51491e+04 -8.82522e+04 1.95224e+05 2.95189e+02 3.24583e+02 Constr. rmsd 2.94302e-06 DD step 7462999 vol min/aver 0.332 load imb.: force 10.5% pme mesh/force 1.131 Step Time 7463000 14926.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55723e+03 2.47849e+04 1.80160e+04 1.75754e+02 3.47452e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55311e+04 -2.04064e+03 -2.58468e+05 6.61741e+02 -1.43308e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51397e+04 -8.81680e+04 1.95235e+05 2.95140e+02 4.36372e+02 Constr. rmsd 3.04543e-06 DD step 7463999 vol min/aver 0.319 load imb.: force 9.6% pme mesh/force 1.163 Step Time 7464000 14928.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66945e+03 2.41332e+04 1.79355e+04 1.98282e+02 3.40188e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58307e+04 -1.35924e+03 -2.59640e+05 5.92077e+02 -1.44239e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52333e+04 -8.90053e+04 1.95332e+05 2.95640e+02 1.46452e+02 Constr. rmsd 3.07096e-06 DD step 7464999 vol min/aver 0.320 load imb.: force 10.9% pme mesh/force 1.127 Step Time 7465000 14930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66959e+03 2.43099e+04 1.77569e+04 1.99991e+02 3.37633e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59700e+04 -1.43276e+03 -2.59506e+05 6.04353e+02 -1.44052e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52333e+04 -8.88183e+04 1.95131e+05 2.95641e+02 -1.05657e+02 Constr. rmsd 2.98568e-06 DD step 7465999 vol min/aver 0.320 load imb.: force 10.3% pme mesh/force 1.107 Step Time 7466000 14932.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68482e+03 2.44535e+04 1.78779e+04 1.88967e+02 3.28983e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59523e+04 -2.74603e+03 -2.57725e+05 6.33610e+02 -1.43391e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57837e+04 -8.76070e+04 1.95188e+05 2.98586e+02 -3.08340e+02 Constr. rmsd 2.97585e-06 DD step 7466999 vol min/aver 0.300 load imb.: force 12.5% pme mesh/force 1.061 Step Time 7467000 14934.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27121e+03 2.44213e+04 1.79409e+04 2.07738e+02 3.41272e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59306e+04 -1.91755e+03 -2.59105e+05 6.13186e+02 -1.44225e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50266e+04 -8.91980e+04 1.95377e+05 2.94534e+02 1.99106e+02 Constr. rmsd 3.10844e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7467999 vol min/aver 0.307! load imb.: force 9.4% pme mesh/force 1.115 Step Time 7468000 14936.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52987e+03 2.42522e+04 1.79108e+04 1.78298e+02 3.37243e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61016e+04 -2.33976e+03 -2.58384e+05 6.22651e+02 -1.43756e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53021e+04 -8.84541e+04 1.95502e+05 2.96009e+02 7.71265e+01 Constr. rmsd 3.13764e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7468999 vol min/aver 0.296! load imb.: force 10.5% pme mesh/force 1.124 Step Time 7469000 14938.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.73247e+03 2.43001e+04 1.77046e+04 2.03278e+02 3.43187e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62609e+04 -1.83266e+03 -2.58888e+05 6.18240e+02 -1.43469e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58910e+04 -8.75784e+04 1.95432e+05 2.99160e+02 4.50390e+02 Constr. rmsd 3.09492e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7469999 vol min/aver 0.305! load imb.: force 10.8% pme mesh/force 1.140 Step Time 7470000 14940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51064e+03 2.42861e+04 1.78961e+04 1.85479e+02 3.38230e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62015e+04 -1.44179e+03 -2.59142e+05 6.38243e+02 -1.43483e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58731e+04 -8.76100e+04 1.95545e+05 2.99065e+02 -5.04703e+01 Constr. rmsd 2.94617e-06 DD step 7470999 vol min/aver 0.323 load imb.: force 9.8% pme mesh/force 1.118 Step Time 7471000 14942.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49537e+03 2.44163e+04 1.78427e+04 1.88611e+02 3.41420e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61361e+04 -2.28823e+03 -2.58859e+05 6.18782e+02 -1.44035e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57539e+04 -8.82814e+04 1.95542e+05 2.98427e+02 2.86401e+02 Constr. rmsd 3.05681e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 7471999 vol min/aver 0.336! load imb.: force 8.6% pme mesh/force 1.146 Step Time 7472000 14944.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48259e+03 2.49101e+04 1.78914e+04 1.99871e+02 3.38009e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61840e+04 -2.41697e+03 -2.58504e+05 6.44836e+02 -1.43228e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55522e+04 -8.76754e+04 1.95643e+05 2.97347e+02 -2.11511e+02 Constr. rmsd 3.05718e-06 DD step 7472999 vol min/aver 0.324 load imb.: force 12.1% pme mesh/force 1.124 Step Time 7473000 14946.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45042e+03 2.42306e+04 1.79924e+04 1.82842e+02 3.48456e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60186e+04 -1.80274e+03 -2.59188e+05 6.34263e+02 -1.43997e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53897e+04 -8.86070e+04 1.95625e+05 2.96477e+02 -1.71218e+02 Constr. rmsd 2.98418e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7473999 vol min/aver 0.301! load imb.: force 8.3% pme mesh/force 1.113 Step Time 7474000 14948.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21938e+03 2.46226e+04 1.79520e+04 1.78836e+02 3.40722e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60645e+04 -2.61569e+03 -2.58296e+05 6.25330e+02 -1.43842e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53721e+04 -8.84701e+04 1.95823e+05 2.96383e+02 3.45292e+02 Constr. rmsd 2.84960e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7474999 vol min/aver 0.318! load imb.: force 12.2% pme mesh/force 1.150 Step Time 7475000 14950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48080e+03 2.46227e+04 1.79413e+04 2.17066e+02 3.49972e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62111e+04 -3.10348e+03 -2.58047e+05 5.92495e+02 -1.43585e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58959e+04 -8.76895e+04 1.95919e+05 2.99187e+02 -3.32496e+01 Constr. rmsd 3.13055e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7475999 vol min/aver 0.293! load imb.: force 10.7% pme mesh/force 1.119 Step Time 7476000 14952.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55635e+03 2.44489e+04 1.80405e+04 1.54952e+02 3.40921e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60526e+04 -2.09070e+03 -2.58559e+05 6.29909e+02 -1.43358e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62730e+04 -8.70847e+04 1.95913e+05 3.01205e+02 -1.48038e+02 Constr. rmsd 3.05827e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7476999 vol min/aver 0.299! load imb.: force 8.9% pme mesh/force 1.145 Step Time 7477000 14954.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43277e+03 2.45176e+04 1.79667e+04 1.84115e+02 3.43542e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60306e+04 -2.61717e+03 -2.58445e+05 5.97378e+02 -1.43898e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51904e+04 -8.87072e+04 1.95989e+05 2.95411e+02 -1.89622e+02 Constr. rmsd 3.00460e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7477999 vol min/aver 0.302! load imb.: force 12.4% pme mesh/force 1.154 Step Time 7478000 14956.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64588e+03 2.43081e+04 1.79254e+04 2.03613e+02 3.40222e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59620e+04 -1.73728e+03 -2.59213e+05 5.90794e+02 -1.43912e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54919e+04 -8.84203e+04 1.95858e+05 2.97024e+02 -2.36644e+02 Constr. rmsd 3.02734e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7478999 vol min/aver 0.271! load imb.: force 11.2% pme mesh/force 1.145 Step Time 7479000 14958.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31160e+03 2.42750e+04 1.80359e+04 1.71553e+02 3.44392e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59099e+04 -2.24782e+03 -2.58428e+05 6.32337e+02 -1.43896e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50634e+04 -8.88324e+04 1.95817e+05 2.94731e+02 1.43010e+02 Constr. rmsd 3.15928e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7479999 vol min/aver 0.283! load imb.: force 9.2% pme mesh/force 1.229 Step Time 7480000 14960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40964e+03 2.45105e+04 1.79133e+04 1.87596e+02 3.46152e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59679e+04 -2.26898e+03 -2.58835e+05 6.12075e+02 -1.44041e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56460e+04 -8.83951e+04 1.95904e+05 2.97849e+02 -2.31235e+02 Constr. rmsd 3.04314e-06 DD step 7480999 vol min/aver 0.299 load imb.: force 9.3% pme mesh/force 1.177 Step Time 7481000 14962.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31210e+03 2.44034e+04 1.78995e+04 1.82249e+02 3.48585e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57088e+04 -2.66848e+03 -2.57951e+05 5.51538e+02 -1.44076e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55868e+04 -8.84890e+04 1.96038e+05 2.97532e+02 -9.63825e+01 Constr. rmsd 3.03535e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7481999 vol min/aver 0.278! load imb.: force 10.4% pme mesh/force 1.135 Step Time 7482000 14964.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66459e+03 2.45701e+04 1.80756e+04 2.17152e+02 3.43427e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57384e+04 -1.91489e+03 -2.58290e+05 6.40077e+02 -1.42865e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55018e+04 -8.73629e+04 1.96035e+05 2.97078e+02 -4.66856e+01 Constr. rmsd 3.08861e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7482999 vol min/aver 0.298! load imb.: force 11.8% pme mesh/force 1.136 Step Time 7483000 14966.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57038e+03 2.43294e+04 1.80824e+04 1.92490e+02 3.54635e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57420e+04 -2.53822e+03 -2.57681e+05 6.27553e+02 -1.43129e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48393e+04 -8.82894e+04 1.96097e+05 2.93531e+02 -1.45171e+02 Constr. rmsd 2.80093e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7483999 vol min/aver 0.305! load imb.: force 9.5% pme mesh/force 1.111 Step Time 7484000 14968.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36833e+03 2.43189e+04 1.80188e+04 2.12324e+02 3.40486e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57510e+04 -2.09279e+03 -2.58613e+05 6.29445e+02 -1.44002e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52501e+04 -8.87520e+04 1.96033e+05 2.95730e+02 9.68231e+01 Constr. rmsd 3.00063e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 7484999 vol min/aver 0.323! load imb.: force 9.2% pme mesh/force 1.163 Step Time 7485000 14970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41354e+03 2.44763e+04 1.78651e+04 2.45924e+02 3.45656e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57862e+04 -1.43045e+03 -2.59144e+05 6.16689e+02 -1.43714e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54537e+04 -8.82608e+04 1.96085e+05 2.96820e+02 2.21863e+02 Constr. rmsd 2.92665e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7485999 vol min/aver 0.319! load imb.: force 12.3% pme mesh/force 1.121 Step Time 7486000 14972.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42830e+03 2.43906e+04 1.79210e+04 2.16640e+02 3.46689e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61273e+04 -2.60452e+03 -2.58739e+05 6.21816e+02 -1.44171e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52685e+04 -8.89022e+04 1.96174e+05 2.95829e+02 -1.98778e+02 Constr. rmsd 3.07527e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 7486999 vol min/aver 0.318! load imb.: force 10.9% pme mesh/force 1.143 Step Time 7487000 14974.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47978e+03 2.43532e+04 1.78437e+04 1.90373e+02 3.39924e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59569e+04 -2.66071e+03 -2.58122e+05 6.38458e+02 -1.43921e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51313e+04 -8.87902e+04 1.96193e+05 2.95094e+02 -2.00470e+02 Constr. rmsd 2.90968e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7487999 vol min/aver 0.320! load imb.: force 10.1% pme mesh/force 1.107 Step Time 7488000 14976.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51667e+03 2.48831e+04 1.77807e+04 2.12643e+02 3.31145e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60998e+04 -2.48915e+03 -2.58412e+05 6.24468e+02 -1.43472e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54658e+04 -8.80062e+04 1.96239e+05 2.96885e+02 -3.84911e+02 Constr. rmsd 2.94733e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7488999 vol min/aver 0.320! load imb.: force 10.2% pme mesh/force 1.167 Step Time 7489000 14978.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55845e+03 2.48082e+04 1.78564e+04 1.82005e+02 3.46815e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58921e+04 -2.80573e+03 -2.57833e+05 6.31428e+02 -1.43242e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54356e+04 -8.78061e+04 1.96392e+05 2.96723e+02 4.93204e+02 Constr. rmsd 3.05969e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7489999 vol min/aver 0.316! load imb.: force 8.6% pme mesh/force 1.193 Step Time 7490000 14980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51398e+03 2.43611e+04 1.80064e+04 1.71997e+02 3.41577e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60895e+04 -2.37016e+03 -2.58536e+05 5.55155e+02 -1.43792e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61681e+04 -8.76243e+04 1.96216e+05 3.00644e+02 -1.30956e+02 Constr. rmsd 2.94257e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7490999 vol min/aver 0.336! load imb.: force 12.7% pme mesh/force 1.082 Step Time 7491000 14982.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45838e+03 2.43615e+04 1.78969e+04 1.55345e+02 3.43039e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57976e+04 -2.12356e+03 -2.58585e+05 6.37156e+02 -1.43972e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59470e+04 -8.80246e+04 1.96326e+05 2.99460e+02 1.76048e+00 Constr. rmsd 3.07409e-06 DD step 7491999 vol min/aver 0.313 load imb.: force 11.4% pme mesh/force 1.097 Step Time 7492000 14984.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57621e+03 2.44573e+04 1.77714e+04 1.78437e+02 3.45546e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63154e+04 -2.23586e+03 -2.59413e+05 6.28662e+02 -1.44266e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53597e+04 -8.89059e+04 1.96551e+05 2.96317e+02 -1.54249e+02 Constr. rmsd 3.01056e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7492999 vol min/aver 0.329! load imb.: force 10.7% pme mesh/force 1.102 Step Time 7493000 14986.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59925e+03 2.42427e+04 1.78650e+04 1.86093e+02 3.62534e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60895e+04 -2.81496e+03 -2.58771e+05 5.98978e+02 -1.44379e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47041e+04 -8.96752e+04 1.96595e+05 2.92808e+02 -1.38187e+02 Constr. rmsd 3.01030e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 7493999 vol min/aver 0.323! load imb.: force 11.4% pme mesh/force 1.121 Step Time 7494000 14988.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60822e+03 2.40470e+04 1.76912e+04 1.83934e+02 3.37559e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59885e+04 -1.98240e+03 -2.59737e+05 5.75349e+02 -1.45250e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55688e+04 -8.96808e+04 1.96409e+05 2.97436e+02 -2.55743e+02 Constr. rmsd 2.97573e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7494999 vol min/aver 0.324! load imb.: force 11.0% pme mesh/force 1.107 Step Time 7495000 14990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53527e+03 2.43061e+04 1.78995e+04 1.99600e+02 3.40367e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60519e+04 -1.89024e+03 -2.59466e+05 6.40511e+02 -1.44320e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56080e+04 -8.87116e+04 1.96372e+05 2.97646e+02 -1.80033e+02 Constr. rmsd 3.02969e-06 DD step 7495999 vol min/aver 0.332 load imb.: force 13.2% pme mesh/force 1.120 Step Time 7496000 14992.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60015e+03 2.43215e+04 1.78078e+04 1.50199e+02 3.42822e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60696e+04 -1.90188e+03 -2.58684e+05 6.37671e+02 -1.43570e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47153e+04 -8.88551e+04 1.96390e+05 2.92868e+02 3.01370e+02 Constr. rmsd 3.10539e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7496999 vol min/aver 0.329! load imb.: force 10.3% pme mesh/force 1.120 Step Time 7497000 14994.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48227e+03 2.43193e+04 1.76894e+04 1.78770e+02 3.44270e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61969e+04 -1.69522e+03 -2.59872e+05 6.25735e+02 -1.44632e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46933e+04 -8.99392e+04 1.96508e+05 2.92750e+02 -4.77300e+02 Constr. rmsd 3.03130e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7497999 vol min/aver 0.323! load imb.: force 8.4% pme mesh/force 1.140 Step Time 7498000 14996.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37466e+03 2.40663e+04 1.79697e+04 1.71359e+02 3.40877e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60805e+04 -2.79669e+03 -2.58699e+05 6.26330e+02 -1.44798e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46416e+04 -9.01566e+04 1.96547e+05 2.92473e+02 -2.15359e+02 Constr. rmsd 3.03102e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7498999 vol min/aver 0.310! load imb.: force 16.0% pme mesh/force 1.102 Step Time 7499000 14998.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48972e+03 2.41030e+04 1.80868e+04 2.22064e+02 3.53583e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60050e+04 -1.72166e+03 -2.59616e+05 6.81854e+02 -1.44213e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45170e+04 -8.96964e+04 1.96498e+05 2.91806e+02 3.12660e+02 Constr. rmsd 2.84928e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7499999 vol min/aver 0.335! load imb.: force 11.8% pme mesh/force 1.101 Step Time 7500000 15000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52971e+03 2.39808e+04 1.80023e+04 1.86195e+02 3.35842e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57757e+04 -2.45145e+03 -2.58803e+05 6.44844e+02 -1.44776e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45744e+04 -9.02020e+04 1.96649e+05 2.92113e+02 -2.23159e+02 Constr. rmsd 2.90778e-06 DD step 7500999 vol min/aver 0.334 load imb.: force 7.5% pme mesh/force 1.102 Step Time 7501000 15002.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33513e+03 2.43644e+04 1.80068e+04 2.10362e+02 3.47849e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59536e+04 -1.54339e+03 -2.59463e+05 6.17011e+02 -1.44041e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53984e+04 -8.86423e+04 1.96720e+05 2.96524e+02 4.71833e+02 Constr. rmsd 3.01193e-06 DD step 7501999 vol min/aver 0.326 load imb.: force 9.5% pme mesh/force 1.136 Step Time 7502000 15004.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52161e+03 2.39450e+04 1.79666e+04 1.95198e+02 3.44877e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59247e+04 -2.36681e+03 -2.58994e+05 6.25840e+02 -1.44733e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58295e+04 -8.89034e+04 1.96673e+05 2.98832e+02 -3.19829e+02 Constr. rmsd 2.99057e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7502999 vol min/aver 0.316! load imb.: force 9.2% pme mesh/force 1.123 Step Time 7503000 15006.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40904e+03 2.43068e+04 1.78740e+04 1.82635e+02 3.40159e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58998e+04 -2.67664e+03 -2.58684e+05 6.16710e+02 -1.44670e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54974e+04 -8.91727e+04 1.96863e+05 2.97054e+02 -5.97333e+01 Constr. rmsd 3.11267e-06 DD step 7503999 vol min/aver 0.318 load imb.: force 9.1% pme mesh/force 1.102 Step Time 7504000 15008.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43137e+03 2.42726e+04 1.79232e+04 2.05929e+02 3.45939e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56364e+04 -2.24125e+03 -2.58952e+05 6.71199e+02 -1.44593e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61246e+04 -8.84683e+04 1.96869e+05 3.00411e+02 2.13641e+02 Constr. rmsd 2.92147e-06 DD step 7504999 vol min/aver 0.328 load imb.: force 10.0% pme mesh/force 1.111 Step Time 7505000 15010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47122e+03 2.43379e+04 1.78036e+04 2.12083e+02 3.47151e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56381e+04 -1.86308e+03 -2.59938e+05 6.28631e+02 -1.45238e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49281e+04 -9.03098e+04 1.96819e+05 2.94007e+02 -2.30703e+01 Constr. rmsd 2.95794e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7505999 vol min/aver 0.311! load imb.: force 10.3% pme mesh/force 1.071 Step Time 7506000 15012.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50249e+03 2.37531e+04 1.77707e+04 1.77019e+02 3.38780e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57237e+04 -1.34822e+03 -2.60519e+05 6.43227e+02 -1.45910e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47435e+04 -9.11662e+04 1.96969e+05 2.93019e+02 3.16480e+02 Constr. rmsd 3.01596e-06 DD step 7506999 vol min/aver 0.308 load imb.: force 14.3% pme mesh/force 1.051 Step Time 7507000 15014.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63087e+03 2.37660e+04 1.80287e+04 1.36930e+02 3.47310e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58510e+04 -1.97140e+03 -2.59496e+05 6.23170e+02 -1.44958e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51836e+04 -8.97740e+04 1.97073e+05 2.95375e+02 -6.63204e+01 Constr. rmsd 2.94732e-06 DD step 7507999 vol min/aver 0.328 load imb.: force 10.5% pme mesh/force 1.090 Step Time 7508000 15016.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44262e+03 2.42050e+04 1.80158e+04 1.83443e+02 3.59258e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60138e+04 -2.44062e+03 -2.58304e+05 6.46509e+02 -1.43645e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53674e+04 -8.82771e+04 1.97114e+05 2.96358e+02 5.54249e+02 Constr. rmsd 2.97326e-06 DD step 7508999 vol min/aver 0.317 load imb.: force 10.7% pme mesh/force 1.119 Step Time 7509000 15018.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41512e+03 2.43702e+04 1.78632e+04 2.00373e+02 3.35682e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56294e+04 -2.26903e+03 -2.58498e+05 6.20240e+02 -1.44312e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57720e+04 -8.85398e+04 1.97282e+05 2.98524e+02 1.22156e+02 Constr. rmsd 3.03574e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7509999 vol min/aver 0.317! load imb.: force 10.5% pme mesh/force 1.106 Step Time 7510000 15020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48824e+03 2.43489e+04 1.79980e+04 1.61721e+02 3.45400e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56197e+04 -1.98127e+03 -2.59075e+05 5.95911e+02 -1.44390e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49804e+04 -8.94092e+04 1.97156e+05 2.94287e+02 2.25533e+02 Constr. rmsd 2.90270e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7510999 vol min/aver 0.290! load imb.: force 10.3% pme mesh/force 1.058 Step Time 7511000 15022.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45224e+03 2.42165e+04 1.79315e+04 2.19318e+02 3.43985e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58496e+04 -2.24572e+03 -2.58143e+05 6.24361e+02 -1.43655e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59171e+04 -8.77381e+04 1.97208e+05 2.99301e+02 -3.32330e+01 Constr. rmsd 3.13539e-06 DD step 7511999 vol min/aver 0.293 load imb.: force 11.7% pme mesh/force 1.091 Step Time 7512000 15024.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47526e+03 2.46270e+04 1.79563e+04 1.74598e+02 3.46817e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61103e+04 -2.77621e+03 -2.57746e+05 6.27287e+02 -1.43083e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50593e+04 -8.80236e+04 1.97079e+05 2.94709e+02 -4.45486e+02 Constr. rmsd 3.08560e-06 DD step 7512999 vol min/aver 0.297 load imb.: force 12.4% pme mesh/force 1.060 Step Time 7513000 15026.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47919e+03 2.45210e+04 1.78917e+04 1.72479e+02 3.42625e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60226e+04 -2.68628e+03 -2.57664e+05 5.99723e+02 -1.43238e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55963e+04 -8.76413e+04 1.97204e+05 2.97583e+02 -1.06390e+02 Constr. rmsd 3.17046e-06 DD step 7513999 vol min/aver 0.296 load imb.: force 10.2% pme mesh/force 1.104 Step Time 7514000 15028.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54880e+03 2.43825e+04 1.79516e+04 1.69617e+02 3.49858e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61353e+04 -2.03198e+03 -2.59671e+05 6.30758e+02 -1.44386e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53599e+04 -8.90259e+04 1.97149e+05 2.96318e+02 -3.73204e+02 Constr. rmsd 3.14842e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7514999 vol min/aver 0.298! load imb.: force 14.1% pme mesh/force 1.091 Step Time 7515000 15030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53418e+03 2.42511e+04 1.79086e+04 1.93516e+02 3.47376e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60054e+04 -2.62163e+03 -2.58098e+05 6.59209e+02 -1.43694e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50919e+04 -8.86020e+04 1.97211e+05 2.94884e+02 -9.50534e+01 Constr. rmsd 3.09787e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7515999 vol min/aver 0.304! load imb.: force 13.4% pme mesh/force 1.047 Step Time 7516000 15032.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54262e+03 2.42998e+04 1.78687e+04 1.47216e+02 3.39339e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62254e+04 -2.71988e+03 -2.58443e+05 6.11550e+02 -1.44074e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59468e+04 -8.81276e+04 1.96977e+05 2.99460e+02 -1.95040e+02 Constr. rmsd 3.32036e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7516999 vol min/aver 0.313! load imb.: force 11.5% pme mesh/force 1.115 Step Time 7517000 15034.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44004e+03 2.44557e+04 1.78043e+04 1.93297e+02 3.43954e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61465e+04 -2.06367e+03 -2.58655e+05 6.49618e+02 -1.43590e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55185e+04 -8.80714e+04 1.97179e+05 2.97167e+02 2.96993e+01 Constr. rmsd 3.00880e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7517999 vol min/aver 0.305! load imb.: force 9.7% pme mesh/force 1.143 Step Time 7518000 15036.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52363e+03 2.47470e+04 1.78397e+04 1.77086e+02 3.52718e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59030e+04 -2.07749e+03 -2.58527e+05 6.53902e+02 -1.43232e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56950e+04 -8.75375e+04 1.97284e+05 2.98112e+02 4.03853e+02 Constr. rmsd 3.04258e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7518999 vol min/aver 0.300! load imb.: force 12.5% pme mesh/force 1.169 Step Time 7519000 15038.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39393e+03 2.44866e+04 1.80029e+04 1.81573e+02 3.55558e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61162e+04 -2.35117e+03 -2.58979e+05 6.20888e+02 -1.43973e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56701e+04 -8.83028e+04 1.97236e+05 2.97978e+02 -2.31072e+02 Constr. rmsd 2.96675e-06 DD step 7519999 vol min/aver 0.294 load imb.: force 13.8% pme mesh/force 1.147 Step Time 7520000 15040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49987e+03 2.41637e+04 1.81018e+04 1.83601e+02 3.53330e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61773e+04 -2.35740e+03 -2.58753e+05 6.34046e+02 -1.43816e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51237e+04 -8.86926e+04 1.97444e+05 2.95053e+02 1.58573e+02 Constr. rmsd 2.90553e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7520999 vol min/aver 0.292! load imb.: force 11.0% pme mesh/force 1.116 Step Time 7521000 15042.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53574e+03 2.44379e+04 1.79590e+04 2.13321e+02 3.47341e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59704e+04 -3.02690e+03 -2.58826e+05 6.51089e+02 -1.44612e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44416e+04 -9.01702e+04 1.97568e+05 2.91403e+02 -5.87644e+02 Constr. rmsd 2.95621e-06 DD step 7521999 vol min/aver 0.325 load imb.: force 8.9% pme mesh/force 1.127 Step Time 7522000 15044.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62054e+03 2.42431e+04 1.80009e+04 2.07378e+02 3.49237e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61598e+04 -2.13912e+03 -2.59225e+05 6.07923e+02 -1.44032e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59595e+04 -8.80726e+04 1.97710e+05 2.99527e+02 5.30784e+02 Constr. rmsd 2.93945e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7522999 vol min/aver 0.339! load imb.: force 8.6% pme mesh/force 1.118 Step Time 7523000 15046.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60829e+03 2.44668e+04 1.80675e+04 1.84686e+02 3.40741e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60765e+04 -2.66335e+03 -2.58093e+05 6.54488e+02 -1.43290e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57289e+04 -8.75614e+04 1.97708e+05 2.98293e+02 -4.04314e+02 Constr. rmsd 3.05466e-06 DD step 7523999 vol min/aver 0.356 load imb.: force 11.9% pme mesh/force 1.066 Step Time 7524000 15048.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70393e+03 2.47586e+04 1.79945e+04 1.66822e+02 3.35884e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59549e+04 -2.08477e+03 -2.58970e+05 6.08488e+02 -1.43508e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48347e+04 -8.86735e+04 1.97874e+05 2.93507e+02 -2.54207e+02 Constr. rmsd 3.00584e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7524999 vol min/aver 0.348! load imb.: force 11.4% pme mesh/force 1.128 Step Time 7525000 15050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55247e+03 2.41260e+04 1.77844e+04 2.01406e+02 3.42994e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61221e+04 -1.75303e+03 -2.60100e+05 6.03298e+02 -1.45034e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44505e+04 -9.05831e+04 1.97717e+05 2.91450e+02 -1.82825e+02 Constr. rmsd 2.97528e-06 DD step 7525999 vol min/aver 0.359 load imb.: force 9.8% pme mesh/force 1.074 Step Time 7526000 15052.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38927e+03 2.45061e+04 1.78583e+04 2.15564e+02 3.48469e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59740e+04 -2.34583e+03 -2.59495e+05 6.29800e+02 -1.44783e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54751e+04 -8.93077e+04 1.97734e+05 2.96935e+02 2.03956e+02 Constr. rmsd 3.00470e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7526999 vol min/aver 0.358! load imb.: force 11.1% pme mesh/force 1.065 Step Time 7527000 15054.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53596e+03 2.46221e+04 1.79532e+04 1.88059e+02 3.64351e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63526e+04 -2.68787e+03 -2.58946e+05 6.19788e+02 -1.43719e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62936e+04 -8.74252e+04 1.97886e+05 3.01316e+02 2.94685e+02 Constr. rmsd 3.09391e-06 DD step 7527999 vol min/aver 0.343 load imb.: force 10.6% pme mesh/force 1.087 Step Time 7528000 15056.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54589e+03 2.44956e+04 1.79552e+04 1.75109e+02 3.50279e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61011e+04 -2.55575e+03 -2.58708e+05 6.26438e+02 -1.43861e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50141e+04 -8.88473e+04 1.97864e+05 2.94467e+02 -2.64082e+02 Constr. rmsd 3.04297e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7528999 vol min/aver 0.337! load imb.: force 10.0% pme mesh/force 1.102 Step Time 7529000 15058.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53391e+03 2.43072e+04 1.79834e+04 2.01466e+02 3.37420e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62169e+04 -2.84130e+03 -2.58258e+05 6.55579e+02 -1.43827e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52690e+04 -8.85576e+04 1.97897e+05 2.95832e+02 -4.03299e+02 Constr. rmsd 3.04824e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7529999 vol min/aver 0.335! load imb.: force 8.8% pme mesh/force 1.091 Step Time 7530000 15060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66303e+03 2.46611e+04 1.79881e+04 2.35718e+02 3.46093e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60262e+04 -2.58863e+03 -2.58115e+05 6.03258e+02 -1.43065e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52945e+04 -8.77709e+04 1.97871e+05 2.95968e+02 -1.04286e+01 Constr. rmsd 2.99306e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7530999 vol min/aver 0.340! load imb.: force 11.5% pme mesh/force 1.133 Step Time 7531000 15062.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49299e+03 2.46633e+04 1.79246e+04 1.98684e+02 3.36883e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60230e+04 -2.49730e+03 -2.57981e+05 5.62824e+02 -1.43244e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52688e+04 -8.79752e+04 1.97947e+05 2.95830e+02 1.17583e+02 Constr. rmsd 2.91371e-06 DD step 7531999 vol min/aver 0.338 load imb.: force 8.8% pme mesh/force 1.117 Step Time 7532000 15064.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35440e+03 2.43695e+04 1.80037e+04 1.62372e+02 3.33663e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61462e+04 -2.17520e+03 -2.58701e+05 6.04335e+02 -1.43899e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54187e+04 -8.84804e+04 1.97904e+05 2.96633e+02 3.80185e+02 Constr. rmsd 3.04401e-06 DD step 7532999 vol min/aver 0.344 load imb.: force 8.9% pme mesh/force 1.130 Step Time 7533000 15066.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56264e+03 2.48643e+04 1.78904e+04 2.27799e+02 3.39445e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59211e+04 -1.56482e+03 -2.59432e+05 6.17959e+02 -1.43518e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56636e+04 -8.78544e+04 1.98009e+05 2.97943e+02 8.35384e+01 Constr. rmsd 2.96853e-06 DD step 7533999 vol min/aver 0.325 load imb.: force 10.4% pme mesh/force 1.154 Step Time 7534000 15068.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51150e+03 2.41333e+04 1.81488e+04 1.84001e+02 3.49190e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61411e+04 -2.09446e+03 -2.59095e+05 6.44402e+02 -1.43934e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61658e+04 -8.77685e+04 1.98013e+05 3.00632e+02 -1.31088e+02 Constr. rmsd 3.16515e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7534999 vol min/aver 0.310! load imb.: force 15.0% pme mesh/force 1.105 Step Time 7535000 15070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52067e+03 2.51262e+04 1.79544e+04 1.64708e+02 3.42713e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60515e+04 -2.65609e+03 -2.58198e+05 5.84796e+02 -1.43024e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52319e+04 -8.77924e+04 1.98115e+05 2.95633e+02 -5.73130e+02 Constr. rmsd 3.00291e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7535999 vol min/aver 0.311! load imb.: force 9.3% pme mesh/force 1.139 Step Time 7536000 15072.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45798e+03 2.42444e+04 1.79711e+04 2.09881e+02 3.48643e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60748e+04 -2.11167e+03 -2.58636e+05 5.68224e+02 -1.43735e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58537e+04 -8.78811e+04 1.98071e+05 2.98961e+02 2.75331e+01 Constr. rmsd 3.00946e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7536999 vol min/aver 0.307! load imb.: force 9.7% pme mesh/force 1.111 Step Time 7537000 15074.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60188e+03 2.44441e+04 1.79218e+04 1.76423e+02 3.47133e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61217e+04 -2.61431e+03 -2.57622e+05 5.95091e+02 -1.42904e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58776e+04 -8.70261e+04 1.98133e+05 2.99089e+02 8.82882e+01 Constr. rmsd 3.02350e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7537999 vol min/aver 0.301! load imb.: force 9.0% pme mesh/force 1.130 Step Time 7538000 15076.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67030e+03 2.48666e+04 1.80153e+04 1.55385e+02 3.42129e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59467e+04 -2.47956e+03 -2.58745e+05 5.50097e+02 -1.43599e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51043e+04 -8.84949e+04 1.98212e+05 2.94950e+02 -1.94743e+02 Constr. rmsd 3.10141e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7538999 vol min/aver 0.297! load imb.: force 11.5% pme mesh/force 1.130 Step Time 7539000 15078.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41954e+03 2.43674e+04 1.80399e+04 1.89077e+02 3.63305e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61288e+04 -2.09017e+03 -2.59199e+05 5.88675e+02 -1.43923e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51060e+04 -8.88165e+04 1.98196e+05 2.94959e+02 5.11447e+02 Constr. rmsd 3.07860e-06 DD step 7539999 vol min/aver 0.302 load imb.: force 8.6% pme mesh/force 1.128 Step Time 7540000 15080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45105e+03 2.42154e+04 1.81265e+04 1.39243e+02 3.49155e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61959e+04 -2.52276e+03 -2.58766e+05 5.90275e+02 -1.44079e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56713e+04 -8.84077e+04 1.98198e+05 2.97985e+02 -2.66225e+02 Constr. rmsd 3.11712e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7540999 vol min/aver 0.280! load imb.: force 10.1% pme mesh/force 1.099 Step Time 7541000 15082.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58792e+03 2.42930e+04 1.79357e+04 1.85910e+02 3.41436e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61603e+04 -1.58120e+03 -2.59544e+05 6.35107e+02 -1.43913e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53738e+04 -8.85396e+04 1.98251e+05 2.96392e+02 7.38009e+01 Constr. rmsd 3.00115e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7541999 vol min/aver 0.279! load imb.: force 8.9% pme mesh/force 1.117 Step Time 7542000 15084.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46909e+03 2.46486e+04 1.79405e+04 1.70911e+02 3.46097e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57696e+04 -2.70208e+03 -2.57911e+05 6.39786e+02 -1.43513e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54004e+04 -8.81127e+04 1.98258e+05 2.96535e+02 -2.34536e+02 Constr. rmsd 2.94241e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7542999 vol min/aver 0.258! load imb.: force 9.2% pme mesh/force 1.114 Step Time 7543000 15086.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31244e+03 2.42331e+04 1.78243e+04 1.75321e+02 3.33563e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59601e+04 -2.77747e+03 -2.57790e+05 6.40306e+02 -1.44086e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49335e+04 -8.91524e+04 1.98338e+05 2.94036e+02 -3.37390e+02 Constr. rmsd 2.99275e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 7543999 vol min/aver 0.255! load imb.: force 11.0% pme mesh/force 1.100 Step Time 7544000 15088.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44833e+03 2.41370e+04 1.80001e+04 1.28639e+02 3.34929e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58354e+04 -2.46007e+03 -2.59326e+05 5.96964e+02 -1.45291e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50207e+04 -9.02702e+04 1.98553e+05 2.94502e+02 -6.56062e+01 Constr. rmsd 2.94966e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7544999 vol min/aver 0.264! load imb.: force 8.4% pme mesh/force 1.115 Step Time 7545000 15090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31554e+03 2.44147e+04 1.78639e+04 1.37739e+02 3.52646e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60893e+04 -1.77269e+03 -2.60391e+05 6.25449e+02 -1.45191e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47804e+04 -9.04105e+04 1.98696e+05 2.93216e+02 1.79012e+02 Constr. rmsd 3.01637e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7545999 vol min/aver 0.292! load imb.: force 10.4% pme mesh/force 1.104 Step Time 7546000 15092.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56190e+03 2.41719e+04 1.79694e+04 1.83625e+02 3.40281e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61083e+04 -2.10920e+03 -2.59494e+05 6.09849e+02 -1.44595e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51714e+04 -8.94237e+04 1.98750e+05 2.95309e+02 1.67840e+02 Constr. rmsd 2.89166e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7546999 vol min/aver 0.295! load imb.: force 21.9% pme mesh/force 1.024 Step Time 7547000 15094.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57795e+03 2.46504e+04 1.78877e+04 2.24446e+02 3.36751e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59121e+04 -2.26650e+03 -2.59058e+05 6.29291e+02 -1.44075e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48277e+04 -8.92475e+04 1.98635e+05 2.93469e+02 -1.29440e+01 Constr. rmsd 3.03093e-06 DD step 7547999 vol min/aver 0.311 load imb.: force 14.4% pme mesh/force 1.054 Step Time 7548000 15096.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38317e+03 2.40592e+04 1.78018e+04 1.72498e+02 3.46364e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59333e+04 -2.21477e+03 -2.59011e+05 5.69303e+02 -1.44843e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53087e+04 -8.95341e+04 1.98691e+05 2.96044e+02 1.99299e+02 Constr. rmsd 2.97253e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7548999 vol min/aver 0.317! load imb.: force 11.0% pme mesh/force 1.114 Step Time 7549000 15098.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54311e+03 2.42790e+04 1.80422e+04 1.63129e+02 3.43287e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58501e+04 -2.40355e+03 -2.59490e+05 6.10233e+02 -1.44973e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60057e+04 -8.89677e+04 1.98627e+05 2.99775e+02 -2.47836e+02 Constr. rmsd 3.07666e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7549999 vol min/aver 0.321! load imb.: force 9.8% pme mesh/force 1.101 Step Time 7550000 15100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59434e+03 2.43449e+04 1.78600e+04 2.04237e+02 3.51290e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58251e+04 -2.54823e+03 -2.58225e+05 6.00370e+02 -1.43831e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48046e+04 -8.90266e+04 1.98645e+05 2.93346e+02 -5.74557e+02 Constr. rmsd 3.05093e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7550999 vol min/aver 0.318! load imb.: force 11.8% pme mesh/force 1.065 Step Time 7551000 15102.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48277e+03 2.47399e+04 1.79486e+04 1.94411e+02 3.38690e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58384e+04 -2.16612e+03 -2.58462e+05 5.68669e+02 -1.43468e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50081e+04 -8.84602e+04 1.98797e+05 2.94435e+02 -1.79567e+02 Constr. rmsd 2.97995e-06 DD step 7551999 vol min/aver 0.310 load imb.: force 8.1% pme mesh/force 1.135 Step Time 7552000 15104.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50251e+03 2.41282e+04 1.77576e+04 1.79132e+02 3.40268e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59974e+04 -2.10432e+03 -2.58984e+05 5.93852e+02 -1.44527e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54816e+04 -8.90456e+04 1.98784e+05 2.96969e+02 2.48054e+02 Constr. rmsd 3.02198e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7552999 vol min/aver 0.308! load imb.: force 10.5% pme mesh/force 1.118 Step Time 7553000 15106.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46179e+03 2.41897e+04 1.79529e+04 1.62449e+02 3.32800e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59787e+04 -2.54678e+03 -2.58267e+05 6.14159e+02 -1.44126e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58824e+04 -8.82436e+04 1.98703e+05 2.99115e+02 -1.44090e+02 Constr. rmsd 2.99510e-06 DD step 7553999 vol min/aver 0.318 load imb.: force 9.4% pme mesh/force 1.112 Step Time 7554000 15108.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32151e+03 2.44606e+04 1.81064e+04 2.10647e+02 3.57216e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59833e+04 -2.48631e+03 -2.58440e+05 6.29372e+02 -1.43642e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55577e+04 -8.80843e+04 1.98814e+05 2.97377e+02 3.96158e+02 Constr. rmsd 3.03487e-06 DD step 7554999 vol min/aver 0.298 load imb.: force 10.7% pme mesh/force 1.150 Step Time 7555000 15110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70196e+03 2.44227e+04 1.79162e+04 2.26985e+02 3.37193e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61660e+04 -1.72167e+03 -2.59434e+05 6.32157e+02 -1.43718e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56900e+04 -8.80283e+04 1.98934e+05 2.98085e+02 -2.14072e+02 Constr. rmsd 3.06998e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7555999 vol min/aver 0.307! load imb.: force 15.5% pme mesh/force 1.085 Step Time 7556000 15112.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41856e+03 2.45367e+04 1.77355e+04 1.78382e+02 3.45670e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59260e+04 -1.79048e+03 -2.59290e+05 6.36271e+02 -1.44192e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52599e+04 -8.89322e+04 1.99073e+05 2.95783e+02 4.11049e+02 Constr. rmsd 3.03161e-06 DD step 7556999 vol min/aver 0.292 load imb.: force 8.3% pme mesh/force 1.164 Step Time 7557000 15114.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48380e+03 2.46531e+04 1.78085e+04 2.30771e+02 3.38943e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57950e+04 -2.85521e+03 -2.57603e+05 6.07313e+02 -1.43490e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52934e+04 -8.81966e+04 1.98814e+05 2.95962e+02 -2.09289e+02 Constr. rmsd 2.96214e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7557999 vol min/aver 0.313! load imb.: force 11.7% pme mesh/force 1.099 Step Time 7558000 15116.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56581e+03 2.42229e+04 1.77630e+04 1.74577e+02 3.45995e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59907e+04 -2.63629e+03 -2.58712e+05 5.82139e+02 -1.44590e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47601e+04 -8.98294e+04 1.98954e+05 2.93108e+02 -5.14087e+02 Constr. rmsd 2.90222e-06 DD step 7558999 vol min/aver 0.317 load imb.: force 12.2% pme mesh/force 1.118 Step Time 7559000 15118.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40982e+03 2.42211e+04 1.79907e+04 1.42667e+02 3.35536e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56415e+04 -2.02030e+03 -2.59408e+05 6.42758e+02 -1.45024e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56596e+04 -8.93645e+04 1.99064e+05 2.97922e+02 -5.51163e+02 Constr. rmsd 3.01385e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7559999 vol min/aver 0.300! load imb.: force 11.3% pme mesh/force 1.094 Step Time 7560000 15120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52992e+03 2.40743e+04 1.79512e+04 1.52410e+02 3.50067e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57915e+04 -1.83646e+03 -2.59762e+05 6.08781e+02 -1.44990e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44950e+04 -9.04949e+04 1.99143e+05 2.91688e+02 2.05415e+02 Constr. rmsd 2.95078e-06 DD step 7560999 vol min/aver 0.331 load imb.: force 11.9% pme mesh/force 1.149 Step Time 7561000 15122.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49785e+03 2.40400e+04 1.80644e+04 1.55376e+02 3.41486e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59014e+04 -1.52214e+03 -2.59908e+05 6.42561e+02 -1.44714e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50256e+04 -8.96884e+04 1.99108e+05 2.94529e+02 -4.54371e+01 Constr. rmsd 3.10516e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7561999 vol min/aver 0.322! load imb.: force 11.5% pme mesh/force 1.102 Step Time 7562000 15124.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50670e+03 2.42406e+04 1.79271e+04 2.22775e+02 3.51022e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57824e+04 -2.47795e+03 -2.58456e+05 6.37000e+02 -1.44107e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52632e+04 -8.88435e+04 1.99089e+05 2.95800e+02 -1.60961e+02 Constr. rmsd 3.10062e-06 DD step 7562999 vol min/aver 0.324 load imb.: force 8.3% pme mesh/force 1.115 Step Time 7563000 15126.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43970e+03 2.49442e+04 1.80562e+04 1.73741e+02 3.46531e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57769e+04 -2.38462e+03 -2.58962e+05 5.87613e+02 -1.43902e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55192e+04 -8.83833e+04 1.99039e+05 2.97171e+02 -6.51432e+02 Constr. rmsd 2.88443e-06 DD step 7563999 vol min/aver 0.299 load imb.: force 11.7% pme mesh/force 1.153 Step Time 7564000 15128.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41816e+03 2.44880e+04 1.80558e+04 1.84343e+02 3.40491e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60579e+04 -2.24423e+03 -2.59052e+05 6.20562e+02 -1.44067e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52932e+04 -8.87736e+04 1.99052e+05 2.95961e+02 -1.63756e+02 Constr. rmsd 2.92463e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7564999 vol min/aver 0.286! load imb.: force 9.3% pme mesh/force 1.131 Step Time 7565000 15130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65308e+03 2.40517e+04 1.79912e+04 2.17354e+02 3.46191e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58508e+04 -2.10766e+03 -2.58616e+05 6.36772e+02 -1.43861e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52042e+04 -8.86566e+04 1.99037e+05 2.95484e+02 -3.39325e+02 Constr. rmsd 2.81267e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7565999 vol min/aver 0.273! load imb.: force 8.7% pme mesh/force 1.162 Step Time 7566000 15132.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62102e+03 2.41719e+04 1.80293e+04 1.74702e+02 3.36842e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58654e+04 -1.60539e+03 -2.59260e+05 6.30687e+02 -1.44004e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44482e+04 -8.95556e+04 1.99212e+05 2.91438e+02 -2.29775e+02 Constr. rmsd 3.03457e-06 DD step 7566999 vol min/aver 0.280 load imb.: force 12.2% pme mesh/force 1.102 Step Time 7567000 15134.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47497e+03 2.44395e+04 1.78527e+04 2.21147e+02 3.32093e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58662e+04 -2.54715e+03 -2.59208e+05 6.20232e+02 -1.44959e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54193e+04 -8.95401e+04 1.99354e+05 2.96636e+02 -4.25786e+02 Constr. rmsd 2.89211e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7567999 vol min/aver 0.303! load imb.: force 12.7% pme mesh/force 1.127 Step Time 7568000 15136.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51671e+03 2.43040e+04 1.79472e+04 1.83385e+02 3.50880e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62581e+04 -2.06462e+03 -2.59401e+05 6.30654e+02 -1.44116e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49547e+04 -8.91616e+04 1.99344e+05 2.94149e+02 -1.36239e+02 Constr. rmsd 2.83469e-06 DD step 7568999 vol min/aver 0.307 load imb.: force 16.5% pme mesh/force 1.211 Step Time 7569000 15138.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57244e+03 2.46899e+04 1.80024e+04 1.96057e+02 3.44613e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58369e+04 -2.82391e+03 -2.58016e+05 6.61918e+02 -1.43434e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44745e+04 -8.89597e+04 1.99480e+05 2.91579e+02 -7.80297e+02 Constr. rmsd 2.94706e-06 DD step 7569999 vol min/aver 0.298 load imb.: force 10.3% pme mesh/force 1.134 Step Time 7570000 15140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39782e+03 2.42673e+04 1.79583e+04 1.87785e+02 3.51564e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60526e+04 -2.00773e+03 -2.59455e+05 5.95158e+02 -1.44488e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57356e+04 -8.87521e+04 1.99360e+05 2.98329e+02 1.28635e+01 Constr. rmsd 3.09769e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7570999 vol min/aver 0.322! load imb.: force 10.6% pme mesh/force 1.133 Step Time 7571000 15142.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33931e+03 2.46822e+04 1.78500e+04 1.75051e+02 3.40562e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57879e+04 -2.11128e+03 -2.59059e+05 6.41016e+02 -1.44289e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54775e+04 -8.88119e+04 1.99220e+05 2.96948e+02 -1.08896e+02 Constr. rmsd 3.10185e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7571999 vol min/aver 0.315! load imb.: force 8.6% pme mesh/force 1.146 Step Time 7572000 15144.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50104e+03 2.38683e+04 1.80846e+04 1.64796e+02 3.46483e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57887e+04 -2.05360e+03 -2.59006e+05 6.15540e+02 -1.44571e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52525e+04 -8.93189e+04 1.99454e+05 2.95743e+02 -2.14619e+02 Constr. rmsd 3.05691e-06 DD step 7572999 vol min/aver 0.315 load imb.: force 11.4% pme mesh/force 1.096 Step Time 7573000 15146.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52156e+03 2.39902e+04 1.79086e+04 1.58270e+02 3.45109e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58092e+04 -2.31741e+03 -2.59343e+05 5.83906e+02 -1.45238e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51273e+04 -9.01103e+04 1.99539e+05 2.95073e+02 -9.54690e+01 Constr. rmsd 3.20757e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 7573999 vol min/aver 0.311! load imb.: force 10.1% pme mesh/force 1.089 Step Time 7574000 15148.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54352e+03 2.42315e+04 1.77456e+04 1.79235e+02 3.34999e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61809e+04 -1.94531e+03 -2.59560e+05 6.12800e+02 -1.44661e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46337e+04 -9.00277e+04 1.99487e+05 2.92431e+02 -2.16355e+01 Constr. rmsd 2.95153e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7574999 vol min/aver 0.325! load imb.: force 8.6% pme mesh/force 1.138 Step Time 7575000 15150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63278e+03 2.40380e+04 1.79576e+04 1.80903e+02 3.46924e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60746e+04 -2.59853e+03 -2.58340e+05 6.13021e+02 -1.43972e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55637e+04 -8.84087e+04 1.99577e+05 2.97409e+02 -4.00204e+02 Constr. rmsd 3.05713e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7575999 vol min/aver 0.304! load imb.: force 9.9% pme mesh/force 1.165 Step Time 7576000 15152.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48003e+03 2.42220e+04 1.78540e+04 1.95533e+02 3.44202e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59407e+04 -2.28119e+03 -2.59815e+05 6.28287e+02 -1.45334e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59733e+04 -8.93603e+04 1.99763e+05 2.99601e+02 -2.33245e+02 Constr. rmsd 3.00245e-06 DD step 7576999 vol min/aver 0.306 load imb.: force 10.3% pme mesh/force 1.160 Step Time 7577000 15154.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54650e+03 2.45889e+04 1.79382e+04 1.92030e+02 3.40843e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58745e+04 -2.65882e+03 -2.58311e+05 6.10394e+02 -1.43810e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51688e+04 -8.86416e+04 1.99914e+05 2.95295e+02 -2.37160e+01 Constr. rmsd 3.07000e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7577999 vol min/aver 0.286! load imb.: force 11.2% pme mesh/force 1.122 Step Time 7578000 15156.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29251e+03 2.41500e+04 1.78206e+04 1.83883e+02 3.50557e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63024e+04 -2.96842e+03 -2.58375e+05 5.38617e+02 -1.44550e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57655e+04 -8.87844e+04 1.99872e+05 2.98489e+02 1.89256e+01 Constr. rmsd 2.95395e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7578999 vol min/aver 0.287! load imb.: force 10.3% pme mesh/force 1.131 Step Time 7579000 15158.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34978e+03 2.43371e+04 1.77588e+04 1.86845e+02 3.43337e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60868e+04 -2.64161e+03 -2.58820e+05 6.01436e+02 -1.44708e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48312e+04 -8.98767e+04 1.99935e+05 2.93488e+02 3.05335e+02 Constr. rmsd 2.98382e-06 DD step 7579999 vol min/aver 0.279 load imb.: force 15.0% pme mesh/force 1.121 Step Time 7580000 15160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45936e+03 2.42354e+04 1.79226e+04 1.58195e+02 3.34505e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59767e+04 -2.50976e+03 -2.58853e+05 6.33508e+02 -1.44632e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52263e+04 -8.94060e+04 1.99934e+05 2.95603e+02 -1.83799e+02 Constr. rmsd 3.06585e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7580999 vol min/aver 0.285! load imb.: force 11.5% pme mesh/force 1.159 Step Time 7581000 15162.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48233e+03 2.42531e+04 1.78689e+04 2.00080e+02 3.40205e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60821e+04 -2.51570e+03 -2.59298e+05 6.21757e+02 -1.44904e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58183e+04 -8.90853e+04 1.99822e+05 2.98772e+02 -1.30624e+02 Constr. rmsd 2.99645e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7581999 vol min/aver 0.281! load imb.: force 10.5% pme mesh/force 1.136 Step Time 7582000 15164.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31817e+03 2.44749e+04 1.80649e+04 2.09845e+02 3.44686e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62486e+04 -2.33785e+03 -2.58693e+05 5.83151e+02 -1.43684e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62024e+04 -8.74820e+04 1.99876e+05 3.00828e+02 1.67442e+02 Constr. rmsd 3.07692e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7582999 vol min/aver 0.296! load imb.: force 11.9% pme mesh/force 1.092 Step Time 7583000 15166.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52828e+03 2.41414e+04 1.78684e+04 1.58798e+02 3.39220e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59942e+04 -1.69492e+03 -2.59783e+05 5.81258e+02 -1.44814e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57958e+04 -8.90179e+04 1.99968e+05 2.98651e+02 2.04664e+01 Constr. rmsd 2.94600e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7583999 vol min/aver 0.292! load imb.: force 12.6% pme mesh/force 1.083 Step Time 7584000 15168.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64764e+03 2.43769e+04 1.79837e+04 1.59361e+02 3.42174e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61852e+04 -2.17922e+03 -2.58792e+05 6.15559e+02 -1.43581e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54222e+04 -8.81588e+04 2.00119e+05 2.96651e+02 -4.80955e+02 Constr. rmsd 3.15709e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7584999 vol min/aver 0.295! load imb.: force 13.1% pme mesh/force 1.068 Step Time 7585000 15170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55673e+03 2.47273e+04 1.80569e+04 1.75494e+02 3.51963e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64231e+04 -2.42329e+03 -2.58643e+05 5.98716e+02 -1.43008e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58069e+04 -8.72014e+04 2.00204e+05 2.98711e+02 2.02345e+02 Constr. rmsd 3.15787e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 7585999 vol min/aver 0.303! load imb.: force 9.0% pme mesh/force 1.136 Step Time 7586000 15172.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57067e+03 2.47182e+04 1.77300e+04 1.75657e+02 3.44817e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62108e+04 -2.96660e+03 -2.58034e+05 6.25356e+02 -1.43522e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60551e+04 -8.74668e+04 2.00277e+05 3.00039e+02 9.01439e+01 Constr. rmsd 3.14356e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7586999 vol min/aver 0.312! load imb.: force 10.7% pme mesh/force 1.084 Step Time 7587000 15174.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48394e+03 2.44759e+04 1.78342e+04 1.90333e+02 3.47660e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63925e+04 -2.23939e+03 -2.59651e+05 6.20843e+02 -1.44416e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52822e+04 -8.91335e+04 2.00341e+05 2.95902e+02 4.43000e+01 Constr. rmsd 3.13594e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7587999 vol min/aver 0.293! load imb.: force 9.2% pme mesh/force 1.096 Step Time 7588000 15176.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54568e+03 2.44739e+04 1.81201e+04 1.71263e+02 3.36089e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61465e+04 -2.28498e+03 -2.58697e+05 5.98209e+02 -1.43565e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58777e+04 -8.76876e+04 2.00269e+05 2.99090e+02 -1.79963e+01 Constr. rmsd 2.90309e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 7588999 vol min/aver 0.291! load imb.: force 13.5% pme mesh/force 1.113 Step Time 7589000 15178.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54121e+03 2.41856e+04 1.78228e+04 1.86966e+02 3.31969e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61561e+04 -2.53796e+03 -2.58862e+05 6.00367e+02 -1.44587e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57192e+04 -8.88681e+04 2.00262e+05 2.98241e+02 -4.03643e+02 Constr. rmsd 3.21574e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7589999 vol min/aver 0.301! load imb.: force 12.8% pme mesh/force 1.128 Step Time 7590000 15180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46667e+03 2.46171e+04 1.81280e+04 2.22734e+02 3.38486e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62582e+04 -2.58776e+03 -2.58541e+05 6.55160e+02 -1.43396e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54861e+04 -8.79101e+04 2.00181e+05 2.96994e+02 -5.47149e+02 Constr. rmsd 3.04052e-06 DD step 7590999 vol min/aver 0.288 load imb.: force 9.4% pme mesh/force 1.099 Step Time 7591000 15182.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51022e+03 2.45973e+04 1.78398e+04 1.63592e+02 3.54924e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64256e+04 -2.45207e+03 -2.58693e+05 6.60714e+02 -1.43398e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60631e+04 -8.73353e+04 2.00255e+05 3.00082e+02 -2.53670e+02 Constr. rmsd 2.98940e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7591999 vol min/aver 0.300! load imb.: force 10.1% pme mesh/force 1.124 Step Time 7592000 15184.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52820e+03 2.42914e+04 1.80716e+04 1.95268e+02 3.45671e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61930e+04 -2.10809e+03 -2.59409e+05 5.78213e+02 -1.44202e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52943e+04 -8.89080e+04 2.00426e+05 2.95967e+02 7.37662e+01 Constr. rmsd 3.03509e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7592999 vol min/aver 0.308! load imb.: force 7.2% pme mesh/force 1.116 Step Time 7593000 15186.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55489e+03 2.42856e+04 1.80526e+04 2.18670e+02 3.35689e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60915e+04 -2.05346e+03 -2.59357e+05 5.96600e+02 -1.44254e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48637e+04 -8.93898e+04 2.00537e+05 2.93662e+02 5.00786e+01 Constr. rmsd 2.95481e-06 DD step 7593999 vol min/aver 0.303 load imb.: force 8.6% pme mesh/force 1.114 Step Time 7594000 15188.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48653e+03 2.43205e+04 1.79542e+04 1.85799e+02 3.37034e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61058e+04 -2.29921e+03 -2.59487e+05 5.61935e+02 -1.44801e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50360e+04 -8.97650e+04 2.00526e+05 2.94584e+02 -2.98512e+02 Constr. rmsd 2.97223e-06 DD step 7594999 vol min/aver 0.315 load imb.: force 10.1% pme mesh/force 1.086 Step Time 7595000 15190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53331e+03 2.43066e+04 1.77732e+04 1.68081e+02 3.43173e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60490e+04 -3.01159e+03 -2.57722e+05 6.38380e+02 -1.43833e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59443e+04 -8.78888e+04 2.00410e+05 2.99446e+02 1.45224e+02 Constr. rmsd 3.14272e-06 DD step 7595999 vol min/aver 0.327 load imb.: force 11.1% pme mesh/force 1.117 Step Time 7596000 15192.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61102e+03 2.44990e+04 1.81062e+04 1.94897e+02 3.44254e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63845e+04 -2.17078e+03 -2.58517e+05 5.97208e+02 -1.42853e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48936e+04 -8.79590e+04 2.00621e+05 2.93822e+02 2.79178e+02 Constr. rmsd 2.87449e-06 DD step 7596999 vol min/aver 0.314 load imb.: force 6.8% pme mesh/force 1.098 Step Time 7597000 15194.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64684e+03 2.43021e+04 1.79548e+04 2.08677e+02 3.37536e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61449e+04 -2.06738e+03 -2.59467e+05 6.31799e+02 -1.44270e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58278e+04 -8.84422e+04 2.00734e+05 2.98823e+02 -2.89743e+02 Constr. rmsd 3.07258e-06 DD step 7597999 vol min/aver 0.316 load imb.: force 10.3% pme mesh/force 1.116 Step Time 7598000 15196.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41167e+03 2.43825e+04 1.78167e+04 2.30446e+02 3.43132e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63539e+04 -2.55231e+03 -2.59350e+05 6.07606e+02 -1.44668e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58754e+04 -8.87927e+04 2.00774e+05 2.99077e+02 3.31441e+02 Constr. rmsd 2.88649e-06 DD step 7598999 vol min/aver 0.320 load imb.: force 10.1% pme mesh/force 1.127 Step Time 7599000 15198.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44324e+03 2.44890e+04 1.78540e+04 1.98271e+02 3.45503e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62027e+04 -2.24409e+03 -2.59129e+05 5.98444e+02 -1.44133e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50638e+04 -8.90690e+04 2.00771e+05 2.94733e+02 -2.14662e+01 Constr. rmsd 2.98443e-06 DD step 7599999 vol min/aver 0.328 load imb.: force 13.1% pme mesh/force 1.060 Step Time 7600000 15200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71113e+03 2.43085e+04 1.80023e+04 1.78280e+02 3.49479e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62030e+04 -2.25060e+03 -2.58626e+05 6.26042e+02 -1.43353e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55813e+04 -8.77719e+04 2.00670e+05 2.97503e+02 2.95713e+01 Constr. rmsd 2.91124e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7600999 vol min/aver 0.304! load imb.: force 12.5% pme mesh/force 1.121 Step Time 7601000 15202.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41742e+03 2.44061e+04 1.80385e+04 1.55909e+02 3.44473e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59062e+04 -1.52032e+03 -2.59718e+05 5.87651e+02 -1.44282e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51584e+04 -8.91236e+04 2.00621e+05 2.95239e+02 -4.31603e+01 Constr. rmsd 3.13904e-06 DD step 7601999 vol min/aver 0.305 load imb.: force 12.1% pme mesh/force 1.099 Step Time 7602000 15204.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31589e+03 2.41835e+04 1.80205e+04 1.92163e+02 3.47467e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62440e+04 -2.09795e+03 -2.59588e+05 5.94661e+02 -1.44661e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53021e+04 -8.93589e+04 2.00600e+05 2.96009e+02 1.32525e+02 Constr. rmsd 3.02217e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7602999 vol min/aver 0.299! load imb.: force 8.3% pme mesh/force 1.101 Step Time 7603000 15206.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53246e+03 2.46736e+04 1.81005e+04 1.85030e+02 3.33912e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57555e+04 -2.44699e+03 -2.58833e+05 6.38288e+02 -1.44055e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50483e+04 -8.90068e+04 2.00770e+05 2.94650e+02 -2.01995e+02 Constr. rmsd 2.92308e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7603999 vol min/aver 0.291! load imb.: force 8.5% pme mesh/force 1.120 Step Time 7604000 15208.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51652e+03 2.41744e+04 1.79770e+04 1.74391e+02 3.48252e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62034e+04 -1.61008e+03 -2.59619e+05 6.26429e+02 -1.44075e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58536e+04 -8.82211e+04 2.00825e+05 2.98961e+02 2.24077e+02 Constr. rmsd 3.12603e-06 DD step 7604999 vol min/aver 0.305 load imb.: force 20.1% pme mesh/force 1.015 Step Time 7605000 15210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54573e+03 2.48514e+04 1.80199e+04 1.95253e+02 3.57148e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60345e+04 -2.04794e+03 -2.59338e+05 6.06555e+02 -1.43561e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53356e+04 -8.82257e+04 2.01036e+05 2.96188e+02 4.26729e+02 Constr. rmsd 3.00117e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7605999 vol min/aver 0.305! load imb.: force 12.7% pme mesh/force 1.125 Step Time 7606000 15212.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65534e+03 2.43503e+04 1.82126e+04 1.85116e+02 3.40433e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59223e+04 -2.10263e+03 -2.59219e+05 6.62654e+02 -1.43929e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57351e+04 -8.81940e+04 2.01115e+05 2.98326e+02 -1.46345e+02 Constr. rmsd 2.94798e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7606999 vol min/aver 0.302! load imb.: force 10.7% pme mesh/force 1.111 Step Time 7607000 15214.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33815e+03 2.47707e+04 1.81174e+04 1.65905e+02 3.43757e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60617e+04 -2.72952e+03 -2.58855e+05 6.32076e+02 -1.44061e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51250e+04 -8.89359e+04 2.01249e+05 2.95061e+02 2.97571e+01 Constr. rmsd 3.05113e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7607999 vol min/aver 0.300! load imb.: force 13.5% pme mesh/force 1.099 Step Time 7608000 15216.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56665e+03 2.45671e+04 1.81716e+04 2.07896e+02 3.40993e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60988e+04 -2.64686e+03 -2.59294e+05 5.54846e+02 -1.44365e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59141e+04 -8.84505e+04 2.01208e+05 2.99284e+02 -2.49134e+02 Constr. rmsd 2.94650e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7608999 vol min/aver 0.306! load imb.: force 7.8% pme mesh/force 1.134 Step Time 7609000 15218.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38508e+03 2.41478e+04 1.80022e+04 2.04261e+02 3.42800e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60739e+04 -3.18899e+03 -2.58321e+05 6.53996e+02 -1.44615e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60108e+04 -8.86039e+04 2.01349e+05 2.99802e+02 -8.34784e+01 Constr. rmsd 3.05135e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7609999 vol min/aver 0.294! load imb.: force 10.5% pme mesh/force 1.158 Step Time 7610000 15220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57540e+03 2.50423e+04 1.80304e+04 1.76283e+02 3.35239e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59755e+04 -2.40803e+03 -2.59039e+05 6.41898e+02 -1.43653e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53625e+04 -8.82901e+04 2.01471e+05 2.96332e+02 -2.45193e+01 Constr. rmsd 3.02262e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7610999 vol min/aver 0.276! load imb.: force 10.1% pme mesh/force 1.166 Step Time 7611000 15222.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55622e+03 2.43977e+04 1.79264e+04 2.20410e+02 3.44521e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63155e+04 -2.06303e+03 -2.60164e+05 6.30285e+02 -1.44735e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51841e+04 -8.95507e+04 2.01274e+05 2.95377e+02 -1.68326e+02 Constr. rmsd 3.06495e-06 DD step 7611999 vol min/aver 0.298 load imb.: force 10.4% pme mesh/force 1.124 Step Time 7612000 15224.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33424e+03 2.40853e+04 1.79796e+04 2.19406e+02 3.47296e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64843e+04 -1.91196e+03 -2.60396e+05 6.06811e+02 -1.45126e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52927e+04 -8.98332e+04 2.01224e+05 2.95958e+02 5.97463e+01 Constr. rmsd 2.92266e-06 DD step 7612999 vol min/aver 0.278 load imb.: force 10.6% pme mesh/force 1.135 Step Time 7613000 15226.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37483e+03 2.39931e+04 1.80273e+04 1.95299e+02 3.43653e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64290e+04 -2.05519e+03 -2.60053e+05 6.49030e+02 -1.45003e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41915e+04 -9.08112e+04 2.01365e+05 2.90064e+02 9.75585e+00 Constr. rmsd 2.93708e-06 DD step 7613999 vol min/aver 0.270 load imb.: force 10.0% pme mesh/force 1.077 Step Time 7614000 15228.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44846e+03 2.44376e+04 1.78602e+04 1.66957e+02 3.29337e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61887e+04 -2.20770e+03 -2.59575e+05 6.19438e+02 -1.44768e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47496e+04 -9.00180e+04 2.01267e+05 2.93051e+02 -3.47978e+02 Constr. rmsd 2.91369e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7614999 vol min/aver 0.257! load imb.: force 9.8% pme mesh/force 1.069 Step Time 7615000 15230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38047e+03 2.44224e+04 1.79553e+04 2.09010e+02 3.49969e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63672e+04 -2.74021e+03 -2.58512e+05 6.27779e+02 -1.43791e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58057e+04 -8.79849e+04 2.01269e+05 2.98704e+02 1.59178e+02 Constr. rmsd 2.93289e-06 DD step 7615999 vol min/aver 0.263 load imb.: force 12.4% pme mesh/force 1.076 Step Time 7616000 15232.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59507e+03 2.43846e+04 1.78116e+04 1.77872e+02 3.35540e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61560e+04 -2.71396e+03 -2.58844e+05 6.01637e+02 -1.44476e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54248e+04 -8.90513e+04 2.01303e+05 2.96665e+02 -7.92741e+02 Constr. rmsd 2.96493e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7616999 vol min/aver 0.276! load imb.: force 8.5% pme mesh/force 1.096 Step Time 7617000 15234.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55198e+03 2.42142e+04 1.80106e+04 1.99358e+02 3.45773e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65031e+04 -2.44590e+03 -2.58847e+05 6.08489e+02 -1.43747e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49318e+04 -8.88153e+04 2.01354e+05 2.94027e+02 3.88250e+02 Constr. rmsd 2.99949e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7617999 vol min/aver 0.272! load imb.: force 13.7% pme mesh/force 1.096 Step Time 7618000 15236.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58260e+03 2.45290e+04 1.77732e+04 1.71193e+02 3.38366e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62211e+04 -2.38233e+03 -2.59029e+05 6.46793e+02 -1.44104e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46091e+04 -8.94945e+04 2.01357e+05 2.92299e+02 -6.24861e+01 Constr. rmsd 2.90218e-06 DD step 7618999 vol min/aver 0.267 load imb.: force 10.5% pme mesh/force 1.095 Step Time 7619000 15238.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57105e+03 2.41196e+04 1.78932e+04 2.07470e+02 3.43943e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64511e+04 -1.98896e+03 -2.59403e+05 6.05658e+02 -1.44104e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59521e+04 -8.81518e+04 2.01335e+05 2.99488e+02 -3.51655e+02 Constr. rmsd 3.02703e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7619999 vol min/aver 0.267! load imb.: force 11.2% pme mesh/force 1.116 Step Time 7620000 15240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46003e+03 2.46001e+04 1.80032e+04 2.11491e+02 3.40943e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64577e+04 -2.71641e+03 -2.58233e+05 5.73924e+02 -1.43233e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60651e+04 -8.71681e+04 2.01375e+05 3.00092e+02 -3.36559e+02 Constr. rmsd 3.14144e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7620999 vol min/aver 0.271! load imb.: force 13.0% pme mesh/force 1.087 Step Time 7621000 15242.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40576e+03 2.44784e+04 1.80067e+04 1.68986e+02 3.40776e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64074e+04 -2.44528e+03 -2.58967e+05 5.81974e+02 -1.43955e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56581e+04 -8.82973e+04 2.01476e+05 2.97914e+02 -6.31671e+00 Constr. rmsd 3.19360e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7621999 vol min/aver 0.253! load imb.: force 10.0% pme mesh/force 1.118 Step Time 7622000 15244.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31872e+03 2.40990e+04 1.78637e+04 1.73219e+02 3.35002e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63492e+04 -2.16484e+03 -2.59278e+05 5.93435e+02 -1.44696e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49221e+04 -8.97738e+04 2.01492e+05 2.93975e+02 -3.29436e+02 Constr. rmsd 3.00566e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7622999 vol min/aver 0.246! load imb.: force 11.3% pme mesh/force 1.125 Step Time 7623000 15246.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57595e+03 2.41170e+04 1.79128e+04 1.79975e+02 3.42349e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61591e+04 -3.15641e+03 -2.58388e+05 5.95915e+02 -1.44580e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54330e+04 -8.91470e+04 2.01483e+05 2.96709e+02 -3.63543e+02 Constr. rmsd 3.09064e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7623999 vol min/aver 0.242! load imb.: force 15.4% pme mesh/force 1.123 Step Time 7624000 15248.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35841e+03 2.44178e+04 1.79936e+04 2.20930e+02 3.43335e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63252e+04 -2.74162e+03 -2.59121e+05 5.86341e+02 -1.44527e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49825e+04 -8.95443e+04 2.01436e+05 2.94298e+02 -8.51491e+01 Constr. rmsd 2.98310e-06 DD step 7624999 vol min/aver 0.245 load imb.: force 9.7% pme mesh/force 1.144 Step Time 7625000 15250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60207e+03 2.42600e+04 1.78213e+04 2.04014e+02 3.38280e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61717e+04 -1.77784e+03 -2.60035e+05 6.18286e+02 -1.44753e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53109e+04 -8.94418e+04 2.01469e+05 2.96056e+02 2.54452e+02 Constr. rmsd 2.85186e-06 DD step 7625999 vol min/aver 0.234 load imb.: force 8.9% pme mesh/force 1.153 Step Time 7626000 15252.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41696e+03 2.45100e+04 1.79070e+04 1.72210e+02 3.42950e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61392e+04 -2.21563e+03 -2.59179e+05 6.21140e+02 -1.44198e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50832e+04 -8.91150e+04 2.01505e+05 2.94837e+02 3.71392e+02 Constr. rmsd 3.06916e-06 DD step 7626999 vol min/aver 0.239 load imb.: force 8.4% pme mesh/force 1.128 Step Time 7627000 15254.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63562e+03 2.45447e+04 1.79143e+04 1.95921e+02 3.34668e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61573e+04 -1.76545e+03 -2.60315e+05 5.93046e+02 -1.44693e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55053e+04 -8.91877e+04 2.01734e+05 2.97096e+02 3.70408e+02 Constr. rmsd 2.91220e-06 DD step 7627999 vol min/aver 0.233 load imb.: force 11.2% pme mesh/force 1.141 Step Time 7628000 15256.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36145e+03 2.38021e+04 1.80613e+04 2.04269e+02 3.45710e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63163e+04 -1.77180e+03 -2.59916e+05 6.14875e+02 -1.44871e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52458e+04 -8.96250e+04 2.01611e+05 2.95708e+02 -5.88863e+01 Constr. rmsd 3.07104e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7628999 vol min/aver 0.241! load imb.: force 10.4% pme mesh/force 1.124 Step Time 7629000 15258.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68723e+03 2.40694e+04 1.81507e+04 2.09391e+02 3.45429e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61731e+04 -1.26029e+03 -2.59652e+05 6.10631e+02 -1.43557e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51665e+04 -8.83905e+04 2.01706e+05 2.95283e+02 2.62389e+02 Constr. rmsd 2.95651e-06 DD step 7629999 vol min/aver 0.242 load imb.: force 8.2% pme mesh/force 1.113 Step Time 7630000 15260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57093e+03 2.40444e+04 1.79365e+04 1.52454e+02 3.48131e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62961e+04 -2.37244e+03 -2.58656e+05 6.22459e+02 -1.43924e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51712e+04 -8.87527e+04 2.01619e+05 2.95308e+02 1.44517e+02 Constr. rmsd 2.92737e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7630999 vol min/aver 0.261! load imb.: force 12.1% pme mesh/force 1.107 Step Time 7631000 15262.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53338e+03 2.44678e+04 1.80607e+04 1.69074e+02 3.46276e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59344e+04 -2.82852e+03 -2.58259e+05 5.81782e+02 -1.43878e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54953e+04 -8.83822e+04 2.01813e+05 2.97043e+02 1.04708e+02 Constr. rmsd 3.13054e-06 DD step 7631999 vol min/aver 0.247 load imb.: force 13.2% pme mesh/force 1.073 Step Time 7632000 15264.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48897e+03 2.45660e+04 1.81047e+04 1.80076e+02 3.44154e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59152e+04 -2.39625e+03 -2.58686e+05 5.95922e+02 -1.43790e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56655e+04 -8.81244e+04 2.01872e+05 2.97954e+02 2.99706e+01 Constr. rmsd 2.94099e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7632999 vol min/aver 0.258! load imb.: force 12.2% pme mesh/force 1.036 Step Time 7633000 15266.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56632e+03 2.41235e+04 1.80141e+04 2.03603e+02 3.38420e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59785e+04 -2.30165e+03 -2.58346e+05 6.45523e+02 -1.43732e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53796e+04 -8.83522e+04 2.01756e+05 2.96423e+02 -2.78536e+02 Constr. rmsd 2.93107e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7633999 vol min/aver 0.272! load imb.: force 8.9% pme mesh/force 1.085 Step Time 7634000 15268.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35440e+03 2.43376e+04 1.79138e+04 1.79678e+02 3.46429e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62022e+04 -1.88240e+03 -2.58908e+05 6.34502e+02 -1.43704e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52001e+04 -8.85035e+04 2.01918e+05 2.95463e+02 6.60486e+02 Constr. rmsd 3.10421e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7634999 vol min/aver 0.278! load imb.: force 8.4% pme mesh/force 1.086 Step Time 7635000 15270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59369e+03 2.39257e+04 1.80668e+04 1.91974e+02 3.51243e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64011e+04 -2.65103e+03 -2.58506e+05 6.22746e+02 -1.43843e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55356e+04 -8.83070e+04 2.01872e+05 2.97259e+02 -2.02742e+02 Constr. rmsd 3.08992e-06 DD step 7635999 vol min/aver 0.265 load imb.: force 16.7% pme mesh/force 1.081 Step Time 7636000 15272.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61201e+03 2.42792e+04 1.80435e+04 1.65769e+02 3.42418e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60746e+04 -1.75371e+03 -2.59673e+05 6.32803e+02 -1.44194e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47066e+04 -8.94878e+04 2.01994e+05 2.92821e+02 1.77738e+02 Constr. rmsd 2.89037e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7636999 vol min/aver 0.275! load imb.: force 10.6% pme mesh/force 1.052 Step Time 7637000 15274.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53604e+03 2.45289e+04 1.79634e+04 2.35849e+02 3.56182e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61517e+04 -2.04709e+03 -2.58924e+05 5.99616e+02 -1.43394e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55363e+04 -8.78580e+04 2.02064e+05 2.97262e+02 3.55628e+02 Constr. rmsd 2.99093e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7637999 vol min/aver 0.280! load imb.: force 10.9% pme mesh/force 1.080 Step Time 7638000 15276.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49878e+03 2.43224e+04 1.80894e+04 2.01954e+02 3.36860e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61554e+04 -2.09724e+03 -2.59455e+05 6.06071e+02 -1.44310e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52984e+04 -8.90116e+04 2.02211e+05 2.95989e+02 -3.93381e+01 Constr. rmsd 3.02426e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7638999 vol min/aver 0.296! load imb.: force 8.8% pme mesh/force 1.148 Step Time 7639000 15278.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34426e+03 2.45667e+04 1.79755e+04 1.58092e+02 3.42884e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66270e+04 -2.39653e+03 -2.59459e+05 5.97125e+02 -1.44158e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52307e+04 -8.89270e+04 2.02199e+05 2.95626e+02 2.61689e+02 Constr. rmsd 3.00186e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7639999 vol min/aver 0.310! load imb.: force 11.1% pme mesh/force 1.111 Step Time 7640000 15280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52038e+03 2.43378e+04 1.80712e+04 2.14731e+02 3.45920e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62746e+04 -1.96905e+03 -2.59829e+05 5.95402e+02 -1.44325e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60346e+04 -8.82900e+04 2.02061e+05 2.99930e+02 9.60352e+01 Constr. rmsd 3.04037e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7640999 vol min/aver 0.287! load imb.: force 13.1% pme mesh/force 1.077 Step Time 7641000 15282.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47452e+03 2.46362e+04 1.80596e+04 1.84816e+02 3.39068e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62138e+04 -1.74853e+03 -2.59575e+05 6.48107e+02 -1.43716e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60581e+04 -8.76580e+04 2.02190e+05 3.00055e+02 6.77898e+02 Constr. rmsd 3.03777e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7641999 vol min/aver 0.304! load imb.: force 9.6% pme mesh/force 1.067 Step Time 7642000 15284.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52411e+03 2.44146e+04 1.82086e+04 1.88607e+02 3.46528e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61893e+04 -2.12605e+03 -2.58710e+05 6.91500e+02 -1.43154e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57576e+04 -8.73965e+04 2.02087e+05 2.98447e+02 4.68907e+02 Constr. rmsd 3.02848e-06 DD step 7642999 vol min/aver 0.323 load imb.: force 8.0% pme mesh/force 1.077 Step Time 7643000 15286.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44164e+03 2.46265e+04 1.81590e+04 2.15664e+02 3.36745e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63180e+04 -1.93788e+03 -2.59415e+05 6.02999e+02 -1.43622e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59264e+04 -8.76956e+04 2.02071e+05 2.99350e+02 -5.99484e+02 Constr. rmsd 3.06243e-06 DD step 7643999 vol min/aver 0.318 load imb.: force 11.0% pme mesh/force 1.097 Step Time 7644000 15288.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41026e+03 2.40687e+04 1.79420e+04 1.75261e+02 3.45950e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63209e+04 -1.39250e+03 -2.60364e+05 6.42656e+02 -1.44737e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54337e+04 -8.93033e+04 2.02230e+05 2.96713e+02 3.21958e+02 Constr. rmsd 3.00680e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7644999 vol min/aver 0.302! load imb.: force 11.6% pme mesh/force 1.054 Step Time 7645000 15290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45364e+03 2.43536e+04 1.80407e+04 1.67821e+02 3.43441e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64112e+04 -1.63835e+03 -2.60373e+05 6.32499e+02 -1.44517e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48893e+04 -8.96278e+04 2.02218e+05 2.93799e+02 -9.69928e+01 Constr. rmsd 2.81559e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7645999 vol min/aver 0.317! load imb.: force 10.1% pme mesh/force 1.075 Step Time 7646000 15292.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30089e+03 2.41398e+04 1.79965e+04 1.88002e+02 3.52215e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64672e+04 -2.29146e+03 -2.58998e+05 6.35388e+02 -1.44039e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46001e+04 -8.94393e+04 2.02282e+05 2.92251e+02 3.30439e+02 Constr. rmsd 2.92799e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7646999 vol min/aver 0.318! load imb.: force 10.1% pme mesh/force 1.084 Step Time 7647000 15294.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43440e+03 2.41716e+04 1.80804e+04 1.96470e+02 3.44769e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64164e+04 -2.41771e+03 -2.59248e+05 6.30705e+02 -1.44288e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49278e+04 -8.93599e+04 2.02342e+05 2.94005e+02 1.17704e+01 Constr. rmsd 2.87658e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7647999 vol min/aver 0.294! load imb.: force 10.7% pme mesh/force 1.061 Step Time 7648000 15296.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32802e+03 2.42970e+04 1.80052e+04 2.13525e+02 3.42566e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62474e+04 -1.88076e+03 -2.59543e+05 6.25267e+02 -1.44282e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50344e+04 -8.92476e+04 2.02292e+05 2.94576e+02 3.86899e+02 Constr. rmsd 2.92741e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7648999 vol min/aver 0.299! load imb.: force 9.4% pme mesh/force 1.089 Step Time 7649000 15298.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41925e+03 2.45546e+04 1.79987e+04 1.74994e+02 3.44928e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63607e+04 -1.74564e+03 -2.60221e+05 6.18420e+02 -1.44391e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49291e+04 -8.94614e+04 2.02334e+05 2.94012e+02 3.74999e+01 Constr. rmsd 3.03372e-06 DD step 7649999 vol min/aver 0.291 load imb.: force 10.9% pme mesh/force 1.093 Step Time 7650000 15300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52560e+03 2.45808e+04 1.79488e+04 1.68059e+02 3.41045e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63663e+04 -2.08092e+03 -2.60060e+05 6.38704e+02 -1.44502e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44791e+04 -9.00229e+04 2.02260e+05 2.91604e+02 -2.96145e+01 Constr. rmsd 3.01482e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7650999 vol min/aver 0.315! load imb.: force 9.7% pme mesh/force 1.152 Step Time 7651000 15302.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51482e+03 2.43233e+04 1.78439e+04 2.00660e+02 3.45135e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63536e+04 -2.14037e+03 -2.59381e+05 6.44386e+02 -1.44190e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56820e+04 -8.85078e+04 2.02250e+05 2.98042e+02 -6.04472e+01 Constr. rmsd 3.18784e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7651999 vol min/aver 0.324! load imb.: force 7.4% pme mesh/force 1.127 Step Time 7652000 15304.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35734e+03 2.45534e+04 1.81627e+04 1.77226e+02 3.48774e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62082e+04 -1.45950e+03 -2.60200e+05 6.00292e+02 -1.44112e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53166e+04 -8.87958e+04 2.02523e+05 2.96086e+02 5.03708e+02 Constr. rmsd 2.93163e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7652999 vol min/aver 0.320! load imb.: force 14.2% pme mesh/force 1.053 Step Time 7653000 15306.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57422e+03 2.41592e+04 1.81588e+04 1.71276e+02 3.50592e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62165e+04 -1.64066e+03 -2.59894e+05 6.17982e+02 -1.44131e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56169e+04 -8.85138e+04 2.02558e+05 2.97693e+02 -1.84992e+02 Constr. rmsd 3.03288e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7653999 vol min/aver 0.340! load imb.: force 9.7% pme mesh/force 1.205 Step Time 7654000 15308.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44465e+03 2.44599e+04 1.80110e+04 1.90943e+02 3.57747e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64666e+04 -2.25977e+03 -2.58853e+05 6.55512e+02 -1.43307e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55668e+04 -8.77400e+04 2.02612e+05 2.97425e+02 4.61368e+02 Constr. rmsd 2.98737e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7654999 vol min/aver 0.323! load imb.: force 11.1% pme mesh/force 1.124 Step Time 7655000 15310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25823e+03 2.43696e+04 1.79209e+04 2.37023e+02 3.43745e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65253e+04 -2.48598e+03 -2.59130e+05 6.36944e+02 -1.44231e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51424e+04 -8.90886e+04 2.02736e+05 2.95154e+02 4.52815e+02 Constr. rmsd 2.88940e-06 DD step 7655999 vol min/aver 0.328 load imb.: force 9.7% pme mesh/force 1.110 Step Time 7656000 15312.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55882e+03 2.41226e+04 1.79334e+04 2.05523e+02 3.57436e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67104e+04 -2.03232e+03 -2.59900e+05 6.05841e+02 -1.44221e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58378e+04 -8.83832e+04 2.02605e+05 2.98876e+02 3.44273e+02 Constr. rmsd 3.04907e-06 DD step 7656999 vol min/aver 0.335 load imb.: force 12.2% pme mesh/force 1.120 Step Time 7657000 15314.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44366e+03 2.39449e+04 1.79514e+04 1.90798e+02 3.41655e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64695e+04 -2.65175e+03 -2.59195e+05 6.59948e+02 -1.44770e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48458e+04 -8.99245e+04 2.02687e+05 2.93566e+02 -8.30397e+01 Constr. rmsd 2.98615e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7657999 vol min/aver 0.319! load imb.: force 14.1% pme mesh/force 1.185 Step Time 7658000 15316.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41720e+03 2.44736e+04 1.79651e+04 1.95083e+02 3.39860e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63366e+04 -1.30690e+03 -2.60184e+05 6.25801e+02 -1.44078e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49283e+04 -8.91501e+04 2.02802e+05 2.94008e+02 1.20274e+02 Constr. rmsd 3.04993e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 7658999 vol min/aver 0.330! load imb.: force 11.6% pme mesh/force 1.089 Step Time 7659000 15318.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35096e+03 2.44665e+04 1.80805e+04 1.79785e+02 3.36352e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63648e+04 -1.80081e+03 -2.59533e+05 6.56077e+02 -1.43871e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41277e+04 -8.97436e+04 2.02794e+05 2.89723e+02 -3.67399e+01 Constr. rmsd 2.97553e-06 DD step 7659999 vol min/aver 0.330 load imb.: force 11.0% pme mesh/force 1.150 Step Time 7660000 15320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40457e+03 2.44336e+04 1.77687e+04 1.83488e+02 3.46580e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64560e+04 -2.31096e+03 -2.59592e+05 6.08648e+02 -1.44582e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55467e+04 -8.90358e+04 2.02851e+05 2.97318e+02 -4.80601e+01 Constr. rmsd 2.97161e-06 DD step 7660999 vol min/aver 0.334 load imb.: force 12.7% pme mesh/force 1.137 Step Time 7661000 15322.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60342e+03 2.43311e+04 1.79368e+04 1.88180e+02 3.45001e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62610e+04 -2.21793e+03 -2.59071e+05 5.91957e+02 -1.43927e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58695e+04 -8.80574e+04 2.02802e+05 2.99046e+02 -2.87395e+02 Constr. rmsd 2.91859e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7661999 vol min/aver 0.340! load imb.: force 8.8% pme mesh/force 1.156 Step Time 7662000 15324.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62107e+03 2.42790e+04 1.81438e+04 2.02591e+02 3.54768e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63048e+04 -2.62824e+03 -2.58238e+05 6.46307e+02 -1.43121e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56050e+04 -8.75163e+04 2.02828e+05 2.97630e+02 -2.43759e+02 Constr. rmsd 2.95123e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7662999 vol min/aver 0.350! load imb.: force 8.2% pme mesh/force 1.133 Step Time 7663000 15326.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57209e+03 2.41202e+04 1.80573e+04 1.78260e+02 3.50977e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64191e+04 -1.87818e+03 -2.59221e+05 6.11719e+02 -1.43630e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57909e+04 -8.78395e+04 2.02857e+05 2.98625e+02 1.01862e+02 Constr. rmsd 3.02194e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7663999 vol min/aver 0.326! load imb.: force 13.6% pme mesh/force 1.126 Step Time 7664000 15328.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42312e+03 2.41119e+04 1.79472e+04 2.03719e+02 3.55098e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62241e+04 -1.94865e+03 -2.59040e+05 6.24084e+02 -1.43904e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46473e+04 -8.92565e+04 2.02879e+05 2.92504e+02 3.28181e+02 Constr. rmsd 2.95260e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7664999 vol min/aver 0.320! load imb.: force 8.6% pme mesh/force 1.181 Step Time 7665000 15330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50320e+03 2.43826e+04 1.77499e+04 1.63395e+02 3.36467e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62154e+04 -2.15895e+03 -2.59081e+05 6.04219e+02 -1.44257e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52655e+04 -8.89911e+04 2.02771e+05 2.95813e+02 -3.64772e+01 Constr. rmsd 2.91660e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 7665999 vol min/aver 0.302! load imb.: force 14.8% pme mesh/force 1.129 Step Time 7666000 15332.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55820e+03 2.44113e+04 1.78997e+04 2.10157e+02 3.41204e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63937e+04 -2.21503e+03 -2.58437e+05 6.58546e+02 -1.43108e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54631e+04 -8.76452e+04 2.02788e+05 2.96870e+02 -1.07975e+02 Constr. rmsd 3.00468e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7666999 vol min/aver 0.288! load imb.: force 7.7% pme mesh/force 1.160 Step Time 7667000 15334.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54094e+03 2.42459e+04 1.80162e+04 1.93422e+02 3.55014e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59494e+04 -1.72511e+03 -2.59582e+05 5.98388e+02 -1.44213e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53782e+04 -8.88350e+04 2.02967e+05 2.96416e+02 2.93699e+02 Constr. rmsd 2.98753e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7667999 vol min/aver 0.286! load imb.: force 8.2% pme mesh/force 1.106 Step Time 7668000 15336.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33650e+03 2.41743e+04 1.79993e+04 2.15703e+02 3.51409e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62132e+04 -2.27036e+03 -2.58493e+05 6.27915e+02 -1.43683e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58672e+04 -8.78154e+04 2.02959e+05 2.99034e+02 2.98939e+02 Constr. rmsd 3.02077e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7668999 vol min/aver 0.306! load imb.: force 8.8% pme mesh/force 1.114 Step Time 7669000 15338.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64573e+03 2.40594e+04 1.80119e+04 1.74988e+02 3.43016e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58781e+04 -2.19288e+03 -2.59059e+05 6.24681e+02 -1.44427e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58869e+04 -8.85403e+04 2.03062e+05 2.99139e+02 -4.53679e+02 Constr. rmsd 3.04671e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7669999 vol min/aver 0.301! load imb.: force 10.7% pme mesh/force 1.126 Step Time 7670000 15340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37992e+03 2.38623e+04 1.80345e+04 1.81147e+02 3.48467e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61345e+04 -2.20388e+03 -2.59093e+05 6.15001e+02 -1.44605e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52579e+04 -8.93470e+04 2.03062e+05 2.95772e+02 1.97765e+02 Constr. rmsd 3.01651e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7670999 vol min/aver 0.303! load imb.: force 11.0% pme mesh/force 1.128 Step Time 7671000 15342.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28099e+03 2.43609e+04 1.78390e+04 1.75083e+02 3.45235e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63204e+04 -2.73621e+03 -2.58572e+05 5.80523e+02 -1.44299e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49806e+04 -8.93188e+04 2.03242e+05 2.94288e+02 3.54528e+02 Constr. rmsd 3.06616e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7671999 vol min/aver 0.282! load imb.: force 12.5% pme mesh/force 1.084 Step Time 7672000 15344.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47906e+03 2.43477e+04 1.78820e+04 1.91346e+02 3.41933e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61397e+04 -2.15538e+03 -2.58770e+05 6.39418e+02 -1.43827e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57505e+04 -8.80765e+04 2.03240e+05 2.98409e+02 2.39688e+02 Constr. rmsd 3.09024e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7672999 vol min/aver 0.284! load imb.: force 11.9% pme mesh/force 1.127 Step Time 7673000 15346.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54662e+03 2.44962e+04 1.80100e+04 1.60523e+02 3.40662e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59036e+04 -2.14101e+03 -2.58466e+05 6.12187e+02 -1.43472e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55798e+04 -8.78917e+04 2.03230e+05 2.97495e+02 -2.82367e+02 Constr. rmsd 3.09798e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7673999 vol min/aver 0.270! load imb.: force 11.6% pme mesh/force 1.126 Step Time 7674000 15348.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37724e+03 2.45148e+04 1.79186e+04 1.96888e+02 3.48043e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62845e+04 -2.62850e+03 -2.58306e+05 6.55384e+02 -1.43506e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52766e+04 -8.82297e+04 2.03282e+05 2.95872e+02 1.30363e+02 Constr. rmsd 2.92558e-06 DD step 7674999 vol min/aver 0.268 load imb.: force 11.6% pme mesh/force 1.122 Step Time 7675000 15350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49942e+03 2.40325e+04 1.80750e+04 1.52212e+02 3.47264e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63488e+04 -2.47111e+03 -2.59424e+05 6.29461e+02 -1.44686e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47749e+04 -8.99106e+04 2.03386e+05 2.93187e+02 1.45063e+02 Constr. rmsd 2.96247e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7675999 vol min/aver 0.258! load imb.: force 12.1% pme mesh/force 1.097 Step Time 7676000 15352.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54864e+03 2.44106e+04 1.79097e+04 1.71036e+02 3.36378e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61876e+04 -2.69177e+03 -2.57517e+05 6.19791e+02 -1.42998e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53603e+04 -8.76375e+04 2.03294e+05 2.96320e+02 -4.69455e+02 Constr. rmsd 3.09645e-06 DD step 7676999 vol min/aver 0.283 load imb.: force 11.4% pme mesh/force 1.117 Step Time 7677000 15354.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49074e+03 2.40657e+04 1.79072e+04 2.02464e+02 3.51442e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63600e+04 -1.65751e+03 -2.59616e+05 6.28281e+02 -1.44104e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53463e+04 -8.87581e+04 2.03286e+05 2.96245e+02 7.70329e+02 Constr. rmsd 2.97020e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7677999 vol min/aver 0.295! load imb.: force 11.1% pme mesh/force 1.064 Step Time 7678000 15356.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39873e+03 2.42974e+04 1.80852e+04 1.89563e+02 3.48929e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63265e+04 -2.47318e+03 -2.59289e+05 5.96887e+02 -1.44378e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52285e+04 -8.91497e+04 2.03440e+05 2.95615e+02 -1.30098e+01 Constr. rmsd 2.91130e-06 DD step 7678999 vol min/aver 0.281 load imb.: force 8.4% pme mesh/force 1.116 Step Time 7679000 15358.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61453e+03 2.40908e+04 1.81698e+04 1.78713e+02 3.43501e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61407e+04 -2.68854e+03 -2.59371e+05 6.30936e+02 -1.44799e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60567e+04 -8.87426e+04 2.03566e+05 3.00047e+02 -3.88910e+02 Constr. rmsd 3.09323e-06 DD step 7679999 vol min/aver 0.288 load imb.: force 9.0% pme mesh/force 1.128 Step Time 7680000 15360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52636e+03 2.43324e+04 1.79305e+04 1.62815e+02 3.41446e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64244e+04 -1.96356e+03 -2.59457e+05 6.52959e+02 -1.43977e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54031e+04 -8.85740e+04 2.03557e+05 2.96549e+02 1.24558e+02 Constr. rmsd 3.08823e-06 DD step 7680999 vol min/aver 0.296 load imb.: force 8.0% pme mesh/force 1.096 Step Time 7681000 15362.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56418e+03 2.43029e+04 1.78572e+04 2.06609e+02 3.32034e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62105e+04 -2.78465e+03 -2.58642e+05 5.91899e+02 -1.44373e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58179e+04 -8.85552e+04 2.03485e+05 2.98769e+02 -2.68120e+02 Constr. rmsd 3.20594e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 7681999 vol min/aver 0.292! load imb.: force 11.2% pme mesh/force 1.107 Step Time 7682000 15364.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58661e+03 2.44250e+04 1.79652e+04 1.97538e+02 3.34432e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60542e+04 -1.99700e+03 -2.59910e+05 6.24632e+02 -1.44709e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43653e+04 -9.03440e+04 2.03684e+05 2.90995e+02 -3.98864e+01 Constr. rmsd 2.83039e-06 DD step 7682999 vol min/aver 0.302 load imb.: force 10.8% pme mesh/force 1.129 Step Time 7683000 15366.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46481e+03 2.44411e+04 1.79541e+04 1.44782e+02 3.37808e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61134e+04 -2.60040e+03 -2.59078e+05 6.25732e+02 -1.44556e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51587e+04 -8.93973e+04 2.03867e+05 2.95241e+02 -1.11847e+02 Constr. rmsd 3.11443e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7683999 vol min/aver 0.319! load imb.: force 10.9% pme mesh/force 1.079 Step Time 7684000 15368.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50468e+03 2.41546e+04 1.78857e+04 1.63658e+02 3.41556e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63476e+04 -1.96512e+03 -2.59984e+05 6.53115e+02 -1.44824e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49323e+04 -8.98917e+04 2.03839e+05 2.94029e+02 1.80694e+02 Constr. rmsd 3.07768e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7684999 vol min/aver 0.316! load imb.: force 9.0% pme mesh/force 1.149 Step Time 7685000 15370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51099e+03 2.45208e+04 1.79135e+04 1.81646e+02 3.37573e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62287e+04 -2.48677e+03 -2.59348e+05 6.40449e+02 -1.44463e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51506e+04 -8.93127e+04 2.03775e+05 2.95198e+02 -4.23594e+02 Constr. rmsd 2.96979e-06 DD step 7685999 vol min/aver 0.336 load imb.: force 8.8% pme mesh/force 1.134 Step Time 7686000 15372.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45140e+03 2.38821e+04 1.78824e+04 2.04452e+02 3.54354e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62397e+04 -2.98530e+03 -2.58843e+05 6.18831e+02 -1.45006e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49921e+04 -9.00141e+04 2.03860e+05 2.94349e+02 1.38587e+01 Constr. rmsd 3.11183e-06 DD step 7686999 vol min/aver 0.314 load imb.: force 10.4% pme mesh/force 1.116 Step Time 7687000 15374.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50712e+03 2.47286e+04 1.80611e+04 1.71592e+02 3.33337e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58436e+04 -1.72317e+03 -2.60070e+05 6.33285e+02 -1.44515e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52036e+04 -8.93113e+04 2.04015e+05 2.95481e+02 7.78885e+01 Constr. rmsd 2.82055e-06 DD step 7687999 vol min/aver 0.301 load imb.: force 13.3% pme mesh/force 1.091 Step Time 7688000 15376.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62399e+03 2.44582e+04 1.76912e+04 1.58796e+02 3.48557e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61273e+04 -1.95633e+03 -2.59553e+05 6.10607e+02 -1.44353e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53149e+04 -8.90383e+04 2.03895e+05 2.96077e+02 1.82335e+02 Constr. rmsd 2.93663e-06 DD step 7688999 vol min/aver 0.302 load imb.: force 9.4% pme mesh/force 1.170 Step Time 7689000 15378.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33526e+03 2.41921e+04 1.77319e+04 1.78865e+02 3.38189e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58366e+04 -2.60570e+03 -2.58646e+05 6.25112e+02 -1.44970e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51150e+04 -8.98549e+04 2.03839e+05 2.95007e+02 -1.86990e+02 Constr. rmsd 2.91037e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7689999 vol min/aver 0.286! load imb.: force 14.0% pme mesh/force 1.081 Step Time 7690000 15380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57162e+03 2.41052e+04 1.82190e+04 1.69478e+02 3.40147e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58741e+04 -2.27048e+03 -2.59479e+05 6.32110e+02 -1.44777e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52440e+04 -8.95328e+04 2.04041e+05 2.95698e+02 1.43209e+02 Constr. rmsd 2.92604e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7690999 vol min/aver 0.312! load imb.: force 9.4% pme mesh/force 1.104 Step Time 7691000 15382.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49092e+03 2.42235e+04 1.80202e+04 1.77317e+02 3.43578e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60002e+04 -2.09704e+03 -2.60035e+05 6.04424e+02 -1.45179e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47393e+04 -9.04399e+04 2.04096e+05 2.92996e+02 4.72624e+02 Constr. rmsd 2.91290e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 7691999 vol min/aver 0.300! load imb.: force 10.0% pme mesh/force 1.114 Step Time 7692000 15384.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39257e+03 2.47977e+04 1.78166e+04 1.76578e+02 3.45086e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60190e+04 -2.52715e+03 -2.58799e+05 6.04885e+02 -1.44068e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55317e+04 -8.85360e+04 2.04166e+05 2.97238e+02 8.14942e+01 Constr. rmsd 3.05610e-06 DD step 7692999 vol min/aver 0.307 load imb.: force 9.7% pme mesh/force 1.119 Step Time 7693000 15386.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48196e+03 2.46893e+04 1.79017e+04 1.92201e+02 3.37176e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58906e+04 -2.24666e+03 -2.59291e+05 6.07448e+02 -1.44403e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50527e+04 -8.93504e+04 2.04082e+05 2.94674e+02 1.41833e+01 Constr. rmsd 2.88111e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7693999 vol min/aver 0.297! load imb.: force 11.2% pme mesh/force 1.152 Step Time 7694000 15388.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34718e+03 2.45218e+04 1.79616e+04 1.95867e+02 3.54169e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59181e+04 -2.63378e+03 -2.59218e+05 6.35672e+02 -1.44730e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50924e+04 -8.96372e+04 2.04117e+05 2.94886e+02 1.90006e+02 Constr. rmsd 2.98343e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7694999 vol min/aver 0.300! load imb.: force 11.2% pme mesh/force 1.095 Step Time 7695000 15390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37035e+03 2.45553e+04 1.80260e+04 1.91318e+02 3.41150e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58089e+04 -1.69814e+03 -2.59079e+05 6.04398e+02 -1.43810e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48115e+04 -8.89982e+04 2.04158e+05 2.93383e+02 3.41825e+02 Constr. rmsd 2.92001e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 7695999 vol min/aver 0.304! load imb.: force 10.5% pme mesh/force 1.145 Step Time 7696000 15392.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55945e+03 2.40314e+04 1.78460e+04 1.79971e+02 3.52235e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61712e+04 -2.54248e+03 -2.59157e+05 5.91736e+02 -1.44797e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52768e+04 -8.95207e+04 2.04156e+05 2.95873e+02 2.71560e+01 Constr. rmsd 3.08997e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7696999 vol min/aver 0.281! load imb.: force 9.8% pme mesh/force 1.141 Step Time 7697000 15394.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42141e+03 2.47734e+04 1.77173e+04 1.91637e+02 3.49042e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61474e+04 -2.44040e+03 -2.58851e+05 6.27364e+02 -1.43922e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46681e+04 -8.92539e+04 2.04345e+05 2.92615e+02 1.93831e+02 Constr. rmsd 3.04259e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7697999 vol min/aver 0.286! load imb.: force 11.5% pme mesh/force 1.079 Step Time 7698000 15396.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60600e+03 2.43457e+04 1.79321e+04 1.88904e+02 3.33587e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59730e+04 -2.70259e+03 -2.58284e+05 6.75614e+02 -1.43929e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60703e+04 -8.78587e+04 2.04299e+05 3.00120e+02 -2.59879e+02 Constr. rmsd 3.04981e-06 DD step 7698999 vol min/aver 0.294 load imb.: force 10.1% pme mesh/force 1.130 Step Time 7699000 15398.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43417e+03 2.44478e+04 1.78284e+04 1.80018e+02 3.31460e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60960e+04 -2.47730e+03 -2.58747e+05 5.95710e+02 -1.44328e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60802e+04 -8.82478e+04 2.04193e+05 3.00174e+02 -4.59934e+02 Constr. rmsd 2.98710e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7699999 vol min/aver 0.290! load imb.: force 10.1% pme mesh/force 1.109 Step Time 7700000 15400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36649e+03 2.42880e+04 1.78176e+04 1.50766e+02 3.41951e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58241e+04 -1.86421e+03 -2.59404e+05 6.16822e+02 -1.44785e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54434e+04 -8.93417e+04 2.04160e+05 2.96765e+02 -2.53174e+02 Constr. rmsd 3.02295e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7700999 vol min/aver 0.281! load imb.: force 12.8% pme mesh/force 1.068 Step Time 7701000 15402.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52863e+03 2.46806e+04 1.79937e+04 1.88290e+02 3.39420e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61480e+04 -2.10584e+03 -2.58970e+05 6.09822e+02 -1.43533e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53751e+04 -8.81578e+04 2.04271e+05 2.96399e+02 -1.80489e+02 Constr. rmsd 2.96546e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 7701999 vol min/aver 0.280! load imb.: force 10.8% pme mesh/force 1.084 Step Time 7702000 15404.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62160e+03 2.46028e+04 1.79152e+04 2.21540e+02 3.50017e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61034e+04 -2.42035e+03 -2.58791e+05 6.15427e+02 -1.43631e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57960e+04 -8.78352e+04 2.04380e+05 2.98652e+02 5.68936e+00 Constr. rmsd 3.00595e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7702999 vol min/aver 0.282! load imb.: force 17.5% pme mesh/force 1.048 Step Time 7703000 15406.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54719e+03 2.44606e+04 1.79685e+04 1.29813e+02 3.42311e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59697e+04 -2.25976e+03 -2.58920e+05 6.22351e+02 -1.44059e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58557e+04 -8.82032e+04 2.04396e+05 2.98972e+02 -8.53868e+00 Constr. rmsd 3.04413e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 7703999 vol min/aver 0.283! load imb.: force 14.1% pme mesh/force 1.102 Step Time 7704000 15408.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56253e+03 2.44757e+04 1.79440e+04 1.72067e+02 3.41432e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61495e+04 -2.53257e+03 -2.59169e+05 6.32168e+02 -1.44352e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57460e+04 -8.86057e+04 2.04322e+05 2.98385e+02 -1.54250e+02 Constr. rmsd 2.99294e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7704999 vol min/aver 0.290! load imb.: force 10.0% pme mesh/force 1.079 Step Time 7705000 15410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53176e+03 2.46409e+04 1.79597e+04 1.87459e+02 3.45579e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59094e+04 -2.02537e+03 -2.58748e+05 6.50074e+02 -1.43438e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53537e+04 -8.80842e+04 2.04347e+05 2.96285e+02 -2.03682e+02 Constr. rmsd 3.06826e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7705999 vol min/aver 0.317! load imb.: force 13.9% pme mesh/force 1.131 Step Time 7706000 15412.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69790e+03 2.44481e+04 1.77843e+04 1.91281e+02 3.40617e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62378e+04 -2.57019e+03 -2.58510e+05 5.81732e+02 -1.43733e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52741e+04 -8.84587e+04 2.04397e+05 2.95858e+02 -3.34819e+01 Constr. rmsd 2.86897e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7706999 vol min/aver 0.305! load imb.: force 10.7% pme mesh/force 1.113 Step Time 7707000 15414.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52779e+03 2.43576e+04 1.79744e+04 1.62071e+02 3.46286e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61964e+04 -2.87127e+03 -2.58501e+05 6.13536e+02 -1.44078e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53172e+04 -8.87607e+04 2.04622e+05 2.96089e+02 7.55515e+01 Constr. rmsd 2.93020e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7707999 vol min/aver 0.305! load imb.: force 12.2% pme mesh/force 1.083 Step Time 7708000 15416.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46861e+03 2.39809e+04 1.80014e+04 1.80868e+02 3.52084e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62396e+04 -2.23654e+03 -2.59105e+05 5.87071e+02 -1.44362e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54966e+04 -8.88656e+04 2.04788e+05 2.97050e+02 3.09105e+02 Constr. rmsd 3.05101e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7708999 vol min/aver 0.329! load imb.: force 8.0% pme mesh/force 1.134 Step Time 7709000 15418.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35701e+03 2.42755e+04 1.77677e+04 1.71605e+02 3.63787e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61431e+04 -2.53738e+03 -2.58740e+05 6.08742e+02 -1.44316e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49209e+04 -8.93947e+04 2.04945e+05 2.93968e+02 7.50805e+02 Constr. rmsd 2.96937e-06 DD step 7709999 vol min/aver 0.286 load imb.: force 10.5% pme mesh/force 1.121 Step Time 7710000 15420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42564e+03 2.43117e+04 1.79734e+04 1.91659e+02 3.47518e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60867e+04 -2.57269e+03 -2.58695e+05 5.89257e+02 -1.44214e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47786e+04 -8.94358e+04 2.04835e+05 2.93207e+02 -1.18487e+02 Constr. rmsd 2.99648e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7710999 vol min/aver 0.276! load imb.: force 10.2% pme mesh/force 1.066 Step Time 7711000 15422.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60152e+03 2.45636e+04 1.77835e+04 2.11933e+02 3.57970e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61641e+04 -3.04936e+03 -2.58803e+05 6.14255e+02 -1.44333e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44988e+04 -8.98345e+04 2.04984e+05 2.91709e+02 3.18935e+01 Constr. rmsd 3.01032e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7711999 vol min/aver 0.295! load imb.: force 9.2% pme mesh/force 1.119 Step Time 7712000 15424.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58012e+03 2.44420e+04 1.80598e+04 1.86676e+02 3.46681e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60429e+04 -2.78426e+03 -2.59152e+05 6.06010e+02 -1.44552e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49490e+04 -8.96026e+04 2.05012e+05 2.94118e+02 3.11896e+02 Constr. rmsd 2.90171e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7712999 vol min/aver 0.299! load imb.: force 9.9% pme mesh/force 1.114 Step Time 7713000 15426.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59348e+03 2.39842e+04 1.79457e+04 1.76032e+02 3.32658e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62074e+04 -2.19607e+03 -2.59723e+05 5.78376e+02 -1.45108e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52252e+04 -8.98824e+04 2.04971e+05 2.95597e+02 -3.41605e+02 Constr. rmsd 3.03401e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7713999 vol min/aver 0.286! load imb.: force 12.9% pme mesh/force 1.136 Step Time 7714000 15428.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59194e+03 2.46405e+04 1.80700e+04 1.73456e+02 3.55056e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62419e+04 -2.21787e+03 -2.59329e+05 6.40630e+02 -1.43638e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.65385e+04 -8.70991e+04 2.04902e+05 3.02627e+02 3.58737e+02 Constr. rmsd 3.03973e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7714999 vol min/aver 0.298! load imb.: force 10.2% pme mesh/force 1.138 Step Time 7715000 15430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66212e+03 2.45465e+04 1.80402e+04 1.82084e+02 3.57580e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64223e+04 -2.82277e+03 -2.58380e+05 5.94722e+02 -1.43179e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58533e+04 -8.73254e+04 2.04834e+05 2.98959e+02 -2.26684e+02 Constr. rmsd 2.93418e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7715999 vol min/aver 0.294! load imb.: force 11.2% pme mesh/force 1.114 Step Time 7716000 15432.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66261e+03 2.43999e+04 1.80527e+04 1.73328e+02 3.37163e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62632e+04 -2.73510e+03 -2.58949e+05 6.12553e+02 -1.44148e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52994e+04 -8.88483e+04 2.04970e+05 2.95994e+02 -4.07060e+02 Constr. rmsd 2.86336e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7716999 vol min/aver 0.286! load imb.: force 11.4% pme mesh/force 1.088 Step Time 7717000 15434.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62584e+03 2.42036e+04 1.80016e+04 1.87726e+02 3.41799e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62101e+04 -2.79325e+03 -2.58825e+05 6.63465e+02 -1.44308e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52157e+04 -8.90924e+04 2.04901e+05 2.95546e+02 -1.86742e+02 Constr. rmsd 2.90511e-06 DD step 7717999 vol min/aver 0.298 load imb.: force 14.2% pme mesh/force 1.071 Step Time 7718000 15436.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46327e+03 2.39635e+04 1.78855e+04 1.64741e+02 3.34378e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61723e+04 -2.39251e+03 -2.60048e+05 6.14579e+02 -1.45833e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48450e+04 -9.09875e+04 2.05107e+05 2.93562e+02 4.43171e+01 Constr. rmsd 3.12989e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7718999 vol min/aver 0.314! load imb.: force 14.1% pme mesh/force 1.068 Step Time 7719000 15438.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52989e+03 2.44845e+04 1.79950e+04 1.62932e+02 3.57378e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62805e+04 -1.74670e+03 -2.60808e+05 6.16097e+02 -1.44912e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48460e+04 -9.00660e+04 2.05177e+05 2.93567e+02 1.62350e+02 Constr. rmsd 3.00016e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7719999 vol min/aver 0.297! load imb.: force 12.6% pme mesh/force 1.058 Step Time 7720000 15440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39518e+03 2.41423e+04 1.79398e+04 1.70388e+02 3.51218e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63328e+04 -2.66043e+03 -2.59483e+05 6.56320e+02 -1.44994e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53064e+04 -8.96881e+04 2.05372e+05 2.96032e+02 3.47320e+02 Constr. rmsd 3.02257e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7720999 vol min/aver 0.285! load imb.: force 9.1% pme mesh/force 1.082 Step Time 7721000 15442.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52659e+03 2.42249e+04 1.80967e+04 2.01135e+02 3.54014e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61847e+04 -1.97467e+03 -2.60003e+05 6.21508e+02 -1.44582e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55127e+04 -8.90692e+04 2.05266e+05 2.97136e+02 5.59187e+02 Constr. rmsd 3.09840e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7721999 vol min/aver 0.286! load imb.: force 9.2% pme mesh/force 1.077 Step Time 7722000 15444.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29328e+03 2.44333e+04 1.80515e+04 1.97109e+02 3.47173e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61592e+04 -2.51174e+03 -2.60039e+05 5.70470e+02 -1.45374e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46179e+04 -9.07562e+04 2.05307e+05 2.92346e+02 2.31977e+02 Constr. rmsd 2.93880e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7722999 vol min/aver 0.304! load imb.: force 10.4% pme mesh/force 1.102 Step Time 7723000 15446.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42476e+03 2.41378e+04 1.80955e+04 2.33635e+02 3.43680e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62027e+04 -2.81389e+03 -2.59209e+05 6.17910e+02 -1.44874e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48511e+04 -9.00228e+04 2.05333e+05 2.93595e+02 -4.76022e+01 Constr. rmsd 3.01223e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7723999 vol min/aver 0.278! load imb.: force 8.7% pme mesh/force 1.091 Step Time 7724000 15448.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49430e+03 2.42513e+04 1.78277e+04 1.55244e+02 3.37755e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61756e+04 -2.27128e+03 -2.60316e+05 6.17003e+02 -1.45689e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46725e+04 -9.10161e+04 2.05328e+05 2.92639e+02 -2.16016e+02 Constr. rmsd 3.01633e-06 DD step 7724999 vol min/aver 0.275 load imb.: force 8.4% pme mesh/force 1.111 Step Time 7725000 15450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57203e+03 2.44236e+04 1.80208e+04 1.59728e+02 3.34987e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60265e+04 -2.38719e+03 -2.59417e+05 6.59985e+02 -1.44591e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50427e+04 -8.95485e+04 2.05366e+05 2.94620e+02 -2.79068e+02 Constr. rmsd 3.01392e-06 DD step 7725999 vol min/aver 0.284 load imb.: force 11.8% pme mesh/force 1.128 Step Time 7726000 15452.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61929e+03 2.44550e+04 1.80308e+04 1.59004e+02 3.40545e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61243e+04 -2.79573e+03 -2.58923e+05 6.54710e+02 -1.44271e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52085e+04 -8.90621e+04 2.05436e+05 2.95508e+02 -3.01990e+02 Constr. rmsd 2.93627e-06 DD step 7726999 vol min/aver 0.274 load imb.: force 9.4% pme mesh/force 1.089 Step Time 7727000 15454.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40507e+03 2.40083e+04 1.79427e+04 1.77783e+02 3.40940e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58009e+04 -2.18748e+03 -2.59592e+05 6.57109e+02 -1.45378e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51731e+04 -9.02047e+04 2.05394e+05 2.95318e+02 -1.32309e+02 Constr. rmsd 3.00197e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7727999 vol min/aver 0.297! load imb.: force 9.3% pme mesh/force 1.103 Step Time 7728000 15456.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50246e+03 2.45843e+04 1.81543e+04 1.98488e+02 3.32647e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59239e+04 -2.78807e+03 -2.58067e+05 6.21777e+02 -1.43543e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51723e+04 -8.83710e+04 2.05431e+05 2.95314e+02 -1.09803e+02 Constr. rmsd 3.11096e-06 DD step 7728999 vol min/aver 0.303 load imb.: force 8.7% pme mesh/force 1.128 Step Time 7729000 15458.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51167e+03 2.43228e+04 1.79554e+04 1.89997e+02 3.43214e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60251e+04 -2.37281e+03 -2.59198e+05 6.66614e+02 -1.44467e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58283e+04 -8.86387e+04 2.05356e+05 2.98825e+02 2.86220e+01 Constr. rmsd 2.97977e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7729999 vol min/aver 0.296! load imb.: force 12.6% pme mesh/force 1.060 Step Time 7730000 15460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41970e+03 2.43982e+04 1.81301e+04 1.65376e+02 3.47660e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60742e+04 -2.68467e+03 -2.59093e+05 6.07634e+02 -1.44506e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53382e+04 -8.91682e+04 2.05543e+05 2.96202e+02 -1.39105e+02 Constr. rmsd 3.07296e-06 DD step 7730999 vol min/aver 0.263 load imb.: force 12.7% pme mesh/force 1.096 Step Time 7731000 15462.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60161e+03 2.47008e+04 1.79220e+04 1.89424e+02 3.50415e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58974e+04 -2.16697e+03 -2.58780e+05 6.10355e+02 -1.43521e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60168e+04 -8.75044e+04 2.05574e+05 2.99834e+02 1.26094e+02 Constr. rmsd 3.00856e-06 DD step 7731999 vol min/aver 0.242 load imb.: force 8.9% pme mesh/force 1.084 Step Time 7732000 15464.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46015e+03 2.44934e+04 1.78416e+04 1.87011e+02 3.52260e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60454e+04 -2.73491e+03 -2.58745e+05 6.56139e+02 -1.44274e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57311e+04 -8.85428e+04 2.05684e+05 2.98305e+02 4.86377e+02 Constr. rmsd 3.00463e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7732999 vol min/aver 0.239! load imb.: force 8.1% pme mesh/force 1.093 Step Time 7733000 15466.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45357e+03 2.41661e+04 1.79160e+04 1.63639e+02 3.49304e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61467e+04 -1.88568e+03 -2.59404e+05 5.43272e+02 -1.44408e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54350e+04 -8.89728e+04 2.05704e+05 2.96720e+02 3.92287e+02 Constr. rmsd 3.05678e-06 DD step 7733999 vol min/aver 0.251 load imb.: force 10.2% pme mesh/force 1.120 Step Time 7734000 15468.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50095e+03 2.41257e+04 1.77687e+04 1.82541e+02 3.38424e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60801e+04 -2.14750e+03 -2.59132e+05 6.16929e+02 -1.44621e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50885e+04 -8.95324e+04 2.05741e+05 2.94865e+02 1.92626e+02 Constr. rmsd 2.97809e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7734999 vol min/aver 0.274! load imb.: force 11.0% pme mesh/force 1.103 Step Time 7735000 15470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56873e+03 2.42707e+04 1.78498e+04 2.10260e+02 3.46686e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60460e+04 -3.07840e+03 -2.58372e+05 5.80716e+02 -1.44458e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46147e+04 -8.98428e+04 2.05847e+05 2.92329e+02 1.12805e+02 Constr. rmsd 3.04174e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7735999 vol min/aver 0.274! load imb.: force 12.0% pme mesh/force 1.115 Step Time 7736000 15472.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68686e+03 2.38807e+04 1.79282e+04 1.91236e+02 3.37054e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62331e+04 -2.37805e+03 -2.59279e+05 6.21325e+02 -1.44746e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54526e+04 -8.92930e+04 2.05697e+05 2.96814e+02 -3.54950e+02 Constr. rmsd 2.95463e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 7736999 vol min/aver 0.271! load imb.: force 11.5% pme mesh/force 1.111 Step Time 7737000 15474.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67393e+03 2.42823e+04 1.79217e+04 1.57268e+02 3.55544e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61340e+04 -1.95946e+03 -2.59037e+05 6.57603e+02 -1.43614e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62951e+04 -8.73188e+04 2.05806e+05 3.01324e+02 1.93129e+02 Constr. rmsd 3.04708e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7737999 vol min/aver 0.259! load imb.: force 9.4% pme mesh/force 1.117 Step Time 7738000 15476.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52302e+03 2.44274e+04 1.79170e+04 1.75045e+02 3.51004e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60899e+04 -2.39932e+03 -2.58778e+05 6.40743e+02 -1.43894e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53039e+04 -8.85899e+04 2.05769e+05 2.96018e+02 -5.48653e+01 Constr. rmsd 2.99602e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7738999 vol min/aver 0.250! load imb.: force 10.7% pme mesh/force 1.102 Step Time 7739000 15478.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44708e+03 2.40781e+04 1.80578e+04 1.62080e+02 3.52891e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60285e+04 -2.17030e+03 -2.59595e+05 6.55933e+02 -1.44807e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47891e+04 -9.00182e+04 2.05883e+05 2.93263e+02 1.45487e+02 Constr. rmsd 2.91118e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7739999 vol min/aver 0.252! load imb.: force 12.5% pme mesh/force 1.127 Step Time 7740000 15480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57434e+03 2.45308e+04 1.79583e+04 1.57353e+02 3.44579e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62780e+04 -2.43090e+03 -2.59643e+05 6.06653e+02 -1.44523e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53233e+04 -8.91998e+04 2.05966e+05 2.96122e+02 -3.58274e+02 Constr. rmsd 3.02936e-06 DD step 7740999 vol min/aver 0.260 load imb.: force 12.7% pme mesh/force 1.149 Step Time 7741000 15482.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53032e+03 2.44673e+04 1.79875e+04 1.85890e+02 3.41340e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61039e+04 -2.21268e+03 -2.58386e+05 6.31092e+02 -1.43279e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53867e+04 -8.78924e+04 2.05921e+05 2.96461e+02 3.00504e+01 Constr. rmsd 3.09043e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7741999 vol min/aver 0.255! load imb.: force 12.3% pme mesh/force 1.059 Step Time 7742000 15484.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55262e+03 2.47222e+04 1.76971e+04 2.42956e+02 3.30580e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59330e+04 -2.15741e+03 -2.59586e+05 6.24489e+02 -1.44666e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52740e+04 -8.93916e+04 2.05991e+05 2.95858e+02 -2.08450e+02 Constr. rmsd 2.91382e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7742999 vol min/aver 0.274! load imb.: force 9.2% pme mesh/force 1.089 Step Time 7743000 15486.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50793e+03 2.42645e+04 1.78946e+04 1.81352e+02 3.49871e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59712e+04 -1.75466e+03 -2.60511e+05 6.05465e+02 -1.45342e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54728e+04 -8.98696e+04 2.05986e+05 2.96922e+02 4.98593e+02 Constr. rmsd 2.98418e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7743999 vol min/aver 0.271! load imb.: force 10.3% pme mesh/force 1.138 Step Time 7744000 15488.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70320e+03 2.44264e+04 1.78548e+04 1.78963e+02 3.42423e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59160e+04 -2.44695e+03 -2.59087e+05 6.20629e+02 -1.44410e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52909e+04 -8.91190e+04 2.05972e+05 2.95949e+02 2.68313e+02 Constr. rmsd 2.93561e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7744999 vol min/aver 0.265! load imb.: force 9.8% pme mesh/force 1.114 Step Time 7745000 15490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45856e+03 2.42271e+04 1.78020e+04 2.18966e+02 3.40718e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60929e+04 -2.27621e+03 -2.59761e+05 5.76116e+02 -1.45254e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51761e+04 -9.00780e+04 2.05990e+05 2.95334e+02 -1.27222e+02 Constr. rmsd 2.95099e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7745999 vol min/aver 0.268! load imb.: force 9.6% pme mesh/force 1.134 Step Time 7746000 15492.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57385e+03 2.42744e+04 1.78518e+04 1.63718e+02 3.40806e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59482e+04 -2.39013e+03 -2.58785e+05 6.21458e+02 -1.44334e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49950e+04 -8.93385e+04 2.05934e+05 2.94365e+02 -1.61976e+02 Constr. rmsd 2.80020e-06 DD step 7746999 vol min/aver 0.259 load imb.: force 11.2% pme mesh/force 1.115 Step Time 7747000 15494.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52267e+03 2.41106e+04 1.80008e+04 1.80003e+02 3.42972e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58030e+04 -2.86840e+03 -2.58167e+05 6.22275e+02 -1.44367e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60324e+04 -8.83341e+04 2.05965e+05 2.99918e+02 -1.89050e+02 Constr. rmsd 3.00481e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7747999 vol min/aver 0.269! load imb.: force 11.2% pme mesh/force 1.127 Step Time 7748000 15496.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65980e+03 2.42224e+04 1.79247e+04 1.86697e+02 3.43025e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61496e+04 -1.31856e+03 -2.60734e+05 5.91131e+02 -1.44888e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47965e+04 -9.00914e+04 2.06074e+05 2.93302e+02 4.08249e+02 Constr. rmsd 2.81269e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7748999 vol min/aver 0.276! load imb.: force 9.5% pme mesh/force 1.128 Step Time 7749000 15498.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37615e+03 2.41537e+04 1.79159e+04 1.66116e+02 3.45544e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60357e+04 -2.56378e+03 -2.58841e+05 5.96399e+02 -1.44705e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48131e+04 -8.98921e+04 2.06007e+05 2.93391e+02 -6.73591e+01 Constr. rmsd 3.01235e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 7749999 vol min/aver 0.251! load imb.: force 14.8% pme mesh/force 1.180 Step Time 7750000 15500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62283e+03 2.40859e+04 1.81332e+04 1.66354e+02 3.43751e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58035e+04 -1.71117e+03 -2.59721e+05 5.92861e+02 -1.44590e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55157e+04 -8.90746e+04 2.06119e+05 2.97152e+02 3.28640e+02 Constr. rmsd 3.06540e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7750999 vol min/aver 0.269! load imb.: force 9.8% pme mesh/force 1.092 Step Time 7751000 15502.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.73338e+03 2.42570e+04 1.80082e+04 1.76149e+02 3.46585e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59545e+04 -2.27795e+03 -2.58873e+05 6.13729e+02 -1.43942e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60737e+04 -8.78686e+04 2.06242e+05 3.00139e+02 7.17629e+01 Constr. rmsd 3.01599e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7751999 vol min/aver 0.266! load imb.: force 10.3% pme mesh/force 1.113 Step Time 7752000 15504.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46930e+03 2.43190e+04 1.80195e+04 1.68675e+02 3.42291e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58925e+04 -2.22286e+03 -2.58958e+05 6.33876e+02 -1.44255e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54659e+04 -8.87888e+04 2.06256e+05 2.96885e+02 -2.83662e+01 Constr. rmsd 2.94221e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 7752999 vol min/aver 0.307! load imb.: force 11.1% pme mesh/force 1.079 Step Time 7753000 15506.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40180e+03 2.43069e+04 1.79262e+04 1.89521e+02 3.39897e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61805e+04 -2.14713e+03 -2.59483e+05 5.85503e+02 -1.44641e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59372e+04 -8.87039e+04 2.06433e+05 2.99408e+02 3.00957e+02 Constr. rmsd 3.08852e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7753999 vol min/aver 0.292! load imb.: force 11.2% pme mesh/force 1.076 Step Time 7754000 15508.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62265e+03 2.43218e+04 1.78345e+04 1.85492e+02 3.44493e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61239e+04 -1.90898e+03 -2.59743e+05 6.28643e+02 -1.44490e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55600e+04 -8.89304e+04 2.06438e+05 2.97389e+02 4.35560e+02 Constr. rmsd 3.05940e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7754999 vol min/aver 0.305! load imb.: force 9.5% pme mesh/force 1.145 Step Time 7755000 15510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55441e+03 2.44349e+04 1.79528e+04 1.64992e+02 3.41458e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59116e+04 -2.46116e+03 -2.58975e+05 5.96770e+02 -1.44406e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56216e+04 -8.87847e+04 2.06507e+05 2.97719e+02 -2.77798e+02 Constr. rmsd 3.00552e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7755999 vol min/aver 0.297! load imb.: force 9.8% pme mesh/force 1.119 Step Time 7756000 15512.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48045e+03 2.47243e+04 1.80545e+04 1.68094e+02 3.46486e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57262e+04 -2.49423e+03 -2.58853e+05 6.44404e+02 -1.44085e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55559e+04 -8.85287e+04 2.06559e+05 2.97367e+02 4.61442e+02 Constr. rmsd 2.98796e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 7756999 vol min/aver 0.282! load imb.: force 10.9% pme mesh/force 1.068 Step Time 7757000 15514.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52971e+03 2.41895e+04 1.79448e+04 2.00311e+02 3.52176e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60017e+04 -1.38842e+03 -2.60213e+05 6.19721e+02 -1.44594e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50552e+04 -8.95384e+04 2.06619e+05 2.94687e+02 -2.86916e+01 Constr. rmsd 2.95624e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7757999 vol min/aver 0.290! load imb.: force 17.9% pme mesh/force 1.060 Step Time 7758000 15516.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43565e+03 2.42961e+04 1.79951e+04 2.08012e+02 3.41373e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57460e+04 -2.30599e+03 -2.58660e+05 6.18305e+02 -1.44253e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58067e+04 -8.84461e+04 2.06435e+05 2.98710e+02 2.80463e+02 Constr. rmsd 3.08030e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 7758999 vol min/aver 0.290! load imb.: force 12.9% pme mesh/force 1.085 Step Time 7759000 15518.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52024e+03 2.43513e+04 1.79163e+04 1.80162e+02 3.38209e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60486e+04 -1.93410e+03 -2.59102e+05 5.94098e+02 -1.44043e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54967e+04 -8.85462e+04 2.06448e+05 2.97050e+02 6.28899e+01 Constr. rmsd 3.15197e-06 DD step 7759999 vol min/aver 0.309 load imb.: force 8.7% pme mesh/force 1.147 Step Time 7760000 15520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46955e+03 2.45699e+04 1.79378e+04 1.98268e+02 3.45778e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57167e+04 -2.56371e+03 -2.58003e+05 6.15337e+02 -1.43602e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56305e+04 -8.79710e+04 2.06442e+05 2.97766e+02 -8.49197e+01 Constr. rmsd 3.09476e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7760999 vol min/aver 0.310! load imb.: force 9.7% pme mesh/force 1.103 Step Time 7761000 15522.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44043e+03 2.42065e+04 1.80859e+04 2.30147e+02 3.57331e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59876e+04 -2.26243e+03 -2.59059e+05 6.36369e+02 -1.44161e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50798e+04 -8.90816e+04 2.06597e+05 2.94819e+02 1.83294e+02 Constr. rmsd 2.97040e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7761999 vol min/aver 0.316! load imb.: force 10.3% pme mesh/force 1.074 Step Time 7762000 15524.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39232e+03 2.43088e+04 1.79611e+04 1.64091e+02 3.45495e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59054e+04 -2.37414e+03 -2.59012e+05 6.00031e+02 -1.44600e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52816e+04 -8.93180e+04 2.06687e+05 2.95899e+02 1.60230e+02 Constr. rmsd 2.97718e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7762999 vol min/aver 0.339! load imb.: force 11.7% pme mesh/force 1.079 Step Time 7763000 15526.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61042e+03 2.38752e+04 1.80322e+04 1.61828e+02 3.44649e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58468e+04 -2.74963e+03 -2.58509e+05 6.08211e+02 -1.44677e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59338e+04 -8.87436e+04 2.06667e+05 2.99390e+02 1.78107e+01 Constr. rmsd 2.98556e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7763999 vol min/aver 0.356! load imb.: force 10.8% pme mesh/force 1.129 Step Time 7764000 15528.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56748e+03 2.43769e+04 1.79863e+04 1.81363e+02 3.49612e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59378e+04 -1.76802e+03 -2.59662e+05 6.16312e+02 -1.44268e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60064e+04 -8.82618e+04 2.06725e+05 2.99779e+02 3.31422e+02 Constr. rmsd 2.93058e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7764999 vol min/aver 0.351! load imb.: force 9.6% pme mesh/force 1.119 Step Time 7765000 15530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52195e+03 2.41115e+04 1.80067e+04 1.98830e+02 3.49975e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58533e+04 -2.24898e+03 -2.58679e+05 6.55594e+02 -1.44080e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53271e+04 -8.87529e+04 2.06740e+05 2.96142e+02 2.21990e+02 Constr. rmsd 2.99981e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7765999 vol min/aver 0.340! load imb.: force 9.4% pme mesh/force 1.067 Step Time 7766000 15532.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32999e+03 2.42926e+04 1.77734e+04 1.82223e+02 3.43012e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60378e+04 -1.86086e+03 -2.59597e+05 6.09578e+02 -1.44803e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45619e+04 -9.02406e+04 2.06878e+05 2.92047e+02 8.06315e+01 Constr. rmsd 2.92752e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7766999 vol min/aver 0.333! load imb.: force 13.0% pme mesh/force 1.087 Step Time 7767000 15534.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55352e+03 2.43231e+04 1.81152e+04 2.09973e+02 3.48434e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58370e+04 -3.00273e+03 -2.58629e+05 6.38233e+02 -1.44471e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51445e+04 -8.93261e+04 2.06852e+05 2.95165e+02 -1.76625e+02 Constr. rmsd 3.05517e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7767999 vol min/aver 0.342! load imb.: force 10.5% pme mesh/force 1.098 Step Time 7768000 15536.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43669e+03 2.43007e+04 1.81669e+04 1.37047e+02 3.52888e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58836e+04 -2.28600e+03 -2.59734e+05 6.17488e+02 -1.44949e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54414e+04 -8.95077e+04 2.06944e+05 2.96754e+02 3.60942e+02 Constr. rmsd 3.17656e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7768999 vol min/aver 0.335! load imb.: force 10.1% pme mesh/force 1.073 Step Time 7769000 15538.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44001e+03 2.40286e+04 1.80110e+04 1.81761e+02 3.53341e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61307e+04 -2.13751e+03 -2.60014e+05 6.32143e+02 -1.45193e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47814e+04 -9.04121e+04 2.07030e+05 2.93221e+02 5.25354e+01 Constr. rmsd 2.94424e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7769999 vol min/aver 0.343! load imb.: force 11.1% pme mesh/force 1.065 Step Time 7770000 15540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46621e+03 2.44175e+04 1.79584e+04 2.14358e+02 3.33472e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54724e+04 -2.85579e+03 -2.58211e+05 6.10289e+02 -1.44593e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50242e+04 -8.95686e+04 2.06849e+05 2.94521e+02 -3.61089e+02 Constr. rmsd 3.01879e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7770999 vol min/aver 0.344! load imb.: force 11.1% pme mesh/force 1.115 Step Time 7771000 15542.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41964e+03 2.43647e+04 1.79171e+04 1.92291e+02 3.40392e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58316e+04 -2.60087e+03 -2.58874e+05 6.09245e+02 -1.44736e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55880e+04 -8.91483e+04 2.06963e+05 2.97539e+02 1.09057e+02 Constr. rmsd 2.97351e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7771999 vol min/aver 0.342! load imb.: force 12.6% pme mesh/force 1.147 Step Time 7772000 15544.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59303e+03 2.41412e+04 1.79055e+04 2.31692e+02 3.54698e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60941e+04 -2.55184e+03 -2.58961e+05 6.31773e+02 -1.44368e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51621e+04 -8.92060e+04 2.07056e+05 2.95259e+02 3.47673e+01 Constr. rmsd 2.97018e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7772999 vol min/aver 0.346! load imb.: force 8.5% pme mesh/force 1.107 Step Time 7773000 15546.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44984e+03 2.44994e+04 1.80188e+04 1.77544e+02 3.50241e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58862e+04 -2.39876e+03 -2.58636e+05 6.02500e+02 -1.43898e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48443e+04 -8.90536e+04 2.07087e+05 2.93558e+02 1.40853e+02 Constr. rmsd 3.02464e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7773999 vol min/aver 0.324! load imb.: force 11.8% pme mesh/force 1.134 Step Time 7774000 15548.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45458e+03 2.44877e+04 1.79444e+04 2.15576e+02 3.48776e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60094e+04 -2.27160e+03 -2.59021e+05 6.20421e+02 -1.44073e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60671e+04 -8.80059e+04 2.07105e+05 3.00103e+02 1.52990e+02 Constr. rmsd 2.99699e-06 Writing checkpoint, step 7774200 at Thu Mar 9 14:35:43 2023 DD load balancing is limited by minimum cell size in dimension Y DD step 7774999 vol min/aver 0.330! load imb.: force 11.3% pme mesh/force 1.207 Step Time 7775000 15550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.74724e+03 2.41907e+04 1.80055e+04 1.85460e+02 3.43725e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58424e+04 -2.72221e+03 -2.58807e+05 6.34122e+02 -1.44486e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53572e+04 -8.91289e+04 2.07064e+05 2.96304e+02 8.40386e+01 Constr. rmsd 3.02737e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7775999 vol min/aver 0.337! load imb.: force 8.9% pme mesh/force 1.142 Step Time 7776000 15552.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43919e+03 2.41317e+04 1.79997e+04 1.92275e+02 3.50867e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59957e+04 -2.61997e+03 -2.58327e+05 6.44356e+02 -1.44035e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59808e+04 -8.80546e+04 2.07179e+05 2.99641e+02 -9.18387e+01 Constr. rmsd 3.17049e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7776999 vol min/aver 0.329! load imb.: force 10.9% pme mesh/force 1.115 Step Time 7777000 15554.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55515e+03 2.44209e+04 1.79190e+04 2.19038e+02 3.31530e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57560e+04 -2.44692e+03 -2.58948e+05 6.33552e+02 -1.44576e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55093e+04 -8.90662e+04 2.07232e+05 2.97118e+02 -1.27503e+02 Constr. rmsd 3.08513e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 7777999 vol min/aver 0.323! load imb.: force 10.0% pme mesh/force 1.087 Step Time 7778000 15556.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41017e+03 2.40480e+04 1.78696e+04 2.09797e+02 3.35827e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60398e+04 -2.04320e+03 -2.59546e+05 6.33787e+02 -1.45020e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47750e+04 -9.02447e+04 2.07369e+05 2.93187e+02 4.08475e+02 Constr. rmsd 2.94418e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 7778999 vol min/aver 0.336! load imb.: force 12.2% pme mesh/force 1.171 Step Time 7779000 15558.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67907e+03 2.46451e+04 1.80742e+04 1.75109e+02 3.52676e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60695e+04 -2.24186e+03 -2.59439e+05 6.26171e+02 -1.43885e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52561e+04 -8.86286e+04 2.07528e+05 2.95762e+02 -2.72254e+01 Constr. rmsd 3.02515e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7779999 vol min/aver 0.348! load imb.: force 8.8% pme mesh/force 1.079 Step Time 7780000 15560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63077e+03 2.46540e+04 1.79765e+04 1.72154e+02 3.32162e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61191e+04 -2.50711e+03 -2.59148e+05 6.16720e+02 -1.44164e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55746e+04 -8.85898e+04 2.07487e+05 2.97467e+02 -8.94834e+01 Constr. rmsd 2.91233e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7780999 vol min/aver 0.347! load imb.: force 10.5% pme mesh/force 1.104 Step Time 7781000 15562.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56774e+03 2.43374e+04 1.79450e+04 1.91649e+02 3.48876e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60715e+04 -2.32409e+03 -2.59463e+05 6.33825e+02 -1.44551e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49468e+04 -8.96040e+04 2.07420e+05 2.94107e+02 1.49701e+02 Constr. rmsd 3.00782e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7781999 vol min/aver 0.330! load imb.: force 10.9% pme mesh/force 1.152 Step Time 7782000 15564.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47728e+03 2.41620e+04 1.79336e+04 1.81943e+02 3.45436e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61302e+04 -1.38920e+03 -2.60353e+05 6.06851e+02 -1.44796e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49016e+04 -8.98942e+04 2.07455e+05 2.93865e+02 6.67830e+02 Constr. rmsd 3.02850e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7782999 vol min/aver 0.319! load imb.: force 10.4% pme mesh/force 1.122 Step Time 7783000 15566.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45250e+03 2.43359e+04 1.79800e+04 1.83420e+02 3.47682e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58424e+04 -2.52214e+03 -2.59131e+05 6.18120e+02 -1.44765e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50156e+04 -8.97489e+04 2.07462e+05 2.94475e+02 3.84902e+02 Constr. rmsd 3.00809e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7783999 vol min/aver 0.317! load imb.: force 10.4% pme mesh/force 1.143 Step Time 7784000 15568.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48619e+03 2.44471e+04 1.77838e+04 1.75081e+02 3.37905e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58628e+04 -2.02750e+03 -2.59413e+05 5.95060e+02 -1.44711e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50174e+04 -8.96937e+04 2.07590e+05 2.94485e+02 4.86199e+01 Constr. rmsd 3.04635e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 7784999 vol min/aver 0.310! load imb.: force 12.5% pme mesh/force 1.106 Step Time 7785000 15570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52387e+03 2.45598e+04 1.77495e+04 1.70524e+02 3.47866e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60010e+04 -2.35099e+03 -2.59682e+05 5.88888e+02 -1.44961e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55800e+04 -8.93809e+04 2.07648e+05 2.97496e+02 3.79707e+02 Constr. rmsd 3.01702e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7785999 vol min/aver 0.326! load imb.: force 13.0% pme mesh/force 1.097 Step Time 7786000 15572.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48300e+03 2.41174e+04 1.79012e+04 1.82775e+02 3.41783e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59488e+04 -2.30685e+03 -2.59744e+05 5.72967e+02 -1.45427e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41340e+04 -9.12933e+04 2.07751e+05 2.89756e+02 3.74237e+02 Constr. rmsd 2.86367e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7786999 vol min/aver 0.339! load imb.: force 13.3% pme mesh/force 1.131 Step Time 7787000 15574.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39267e+03 2.45613e+04 1.79322e+04 2.02761e+02 3.37815e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58182e+04 -2.35314e+03 -2.59946e+05 6.06438e+02 -1.45407e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54735e+04 -8.99339e+04 2.07787e+05 2.96926e+02 -1.71390e+02 Constr. rmsd 2.99461e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7787999 vol min/aver 0.357! load imb.: force 11.7% pme mesh/force 1.151 Step Time 7788000 15576.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39961e+03 2.40988e+04 1.78182e+04 1.80275e+02 3.37836e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62133e+04 -1.99214e+03 -2.59976e+05 6.31709e+02 -1.45248e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51548e+04 -9.00931e+04 2.07858e+05 2.95220e+02 5.10616e+02 Constr. rmsd 2.87146e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7788999 vol min/aver 0.357! load imb.: force 8.9% pme mesh/force 1.121 Step Time 7789000 15578.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50480e+03 2.41521e+04 1.78049e+04 2.11403e+02 3.36822e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61415e+04 -2.37656e+03 -2.59730e+05 6.30362e+02 -1.45293e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45564e+04 -9.07367e+04 2.07759e+05 2.92017e+02 -2.84277e+02 Constr. rmsd 2.97388e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7789999 vol min/aver 0.326! load imb.: force 11.4% pme mesh/force 1.143 Step Time 7790000 15580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44618e+03 2.39751e+04 1.80715e+04 1.73877e+02 3.43266e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62198e+04 -2.04937e+03 -2.60000e+05 5.68642e+02 -1.45162e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47236e+04 -9.04379e+04 2.07865e+05 2.92912e+02 -6.59380e+01 Constr. rmsd 2.95858e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7790999 vol min/aver 0.339! load imb.: force 9.8% pme mesh/force 1.178 Step Time 7791000 15582.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51402e+03 2.38062e+04 1.79567e+04 1.86671e+02 3.45111e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62405e+04 -2.72436e+03 -2.59535e+05 6.39865e+02 -1.45464e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54030e+04 -9.00611e+04 2.07783e+05 2.96549e+02 -4.69393e+02 Constr. rmsd 2.97842e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 7791999 vol min/aver 0.341! load imb.: force 10.1% pme mesh/force 1.097 Step Time 7792000 15584.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42761e+03 2.38911e+04 1.78685e+04 1.59743e+02 3.38809e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60922e+04 -2.03450e+03 -2.59786e+05 6.23637e+02 -1.45369e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55200e+04 -8.98495e+04 2.07907e+05 2.97175e+02 1.12855e+01 Constr. rmsd 3.04302e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 7792999 vol min/aver 0.342! load imb.: force 11.5% pme mesh/force 1.119 Step Time 7793000 15586.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36137e+03 2.43563e+04 1.77542e+04 1.95438e+02 3.45466e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62875e+04 -2.45739e+03 -2.59276e+05 6.02507e+02 -1.44721e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49204e+04 -8.98005e+04 2.07828e+05 2.93966e+02 4.84082e+02 Constr. rmsd 2.90673e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 7793999 vol min/aver 0.346! load imb.: force 13.4% pme mesh/force 1.099 Step Time 7794000 15588.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39116e+03 2.44307e+04 1.79052e+04 1.84310e+02 3.49592e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63188e+04 -2.42112e+03 -2.59391e+05 5.89225e+02 -1.44496e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47990e+04 -8.96975e+04 2.07819e+05 2.93316e+02 2.10606e+02 Constr. rmsd 3.04169e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7794999 vol min/aver 0.346! load imb.: force 13.3% pme mesh/force 1.117 Step Time 7795000 15590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49042e+03 2.42477e+04 1.79805e+04 1.86660e+02 3.37490e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60069e+04 -2.32527e+03 -2.59391e+05 6.24974e+02 -1.44804e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46848e+04 -9.01192e+04 2.07878e+05 2.92705e+02 -8.78197e+01 Constr. rmsd 3.13606e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 7795999 vol min/aver 0.328! load imb.: force 11.9% pme mesh/force 1.100 Step Time 7796000 15592.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47928e+03 2.40129e+04 1.80826e+04 1.60113e+02 3.41011e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61415e+04 -2.60424e+03 -2.59532e+05 6.05187e+02 -1.45245e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52875e+04 -8.99571e+04 2.07857e+05 2.95931e+02 -3.82863e+02 Constr. rmsd 3.14413e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7796999 vol min/aver 0.350! load imb.: force 11.3% pme mesh/force 1.141 Step Time 7797000 15594.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35986e+03 2.41924e+04 1.81424e+04 1.79554e+02 3.48507e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58489e+04 -2.51043e+03 -2.58939e+05 5.85663e+02 -1.44656e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49259e+04 -8.97301e+04 2.08039e+05 2.93995e+02 5.87632e+00 Constr. rmsd 3.03365e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7797999 vol min/aver 0.339! load imb.: force 12.8% pme mesh/force 1.117 Step Time 7798000 15596.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48974e+03 2.41418e+04 1.80032e+04 1.99779e+02 3.47974e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59145e+04 -2.31833e+03 -2.59680e+05 6.05601e+02 -1.45164e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48249e+04 -9.03389e+04 2.08089e+05 2.93454e+02 1.39850e+02 Constr. rmsd 3.05106e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7798999 vol min/aver 0.347! load imb.: force 11.4% pme mesh/force 1.101 Step Time 7799000 15598.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52966e+03 2.44501e+04 1.79405e+04 1.73156e+02 3.48014e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59060e+04 -2.51702e+03 -2.59869e+05 6.13287e+02 -1.45293e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45924e+04 -9.07010e+04 2.08341e+05 2.92210e+02 1.57103e+02 Constr. rmsd 2.99107e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7799999 vol min/aver 0.346! load imb.: force 10.9% pme mesh/force 1.091 Step Time 7800000 15600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39958e+03 2.42655e+04 1.79172e+04 1.64635e+02 3.44330e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60014e+04 -2.39993e+03 -2.59139e+05 6.04664e+02 -1.44743e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51146e+04 -8.96279e+04 2.08205e+05 2.95005e+02 -1.79619e+02 Constr. rmsd 3.09387e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7800999 vol min/aver 0.336! load imb.: force 11.3% pme mesh/force 1.134 Step Time 7801000 15602.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56878e+03 2.43327e+04 1.78441e+04 1.61270e+02 3.35607e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59286e+04 -2.42351e+03 -2.59366e+05 6.04501e+02 -1.44993e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54791e+04 -8.95143e+04 2.08281e+05 2.96956e+02 -1.80274e+02 Constr. rmsd 2.94427e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7801999 vol min/aver 0.342! load imb.: force 9.5% pme mesh/force 1.100 Step Time 7802000 15604.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59638e+03 2.43230e+04 1.79034e+04 1.82125e+02 3.48765e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60859e+04 -2.20573e+03 -2.59611e+05 6.05902e+02 -1.44632e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55587e+04 -8.90737e+04 2.08224e+05 2.97382e+02 2.04642e+02 Constr. rmsd 3.05698e-06 DD step 7802999 vol min/aver 0.340 load imb.: force 9.7% pme mesh/force 1.099 Step Time 7803000 15606.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45591e+03 2.41794e+04 1.77916e+04 1.66643e+02 3.41693e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58999e+04 -2.41096e+03 -2.58945e+05 6.00875e+02 -1.44845e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50952e+04 -8.97496e+04 2.08306e+05 2.94901e+02 -4.52079e+01 Constr. rmsd 3.03759e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7803999 vol min/aver 0.347! load imb.: force 8.6% pme mesh/force 1.108 Step Time 7804000 15608.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40649e+03 2.40623e+04 1.78796e+04 1.86382e+02 3.38464e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59516e+04 -2.68596e+03 -2.59448e+05 6.26915e+02 -1.45636e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58466e+04 -8.97898e+04 2.08247e+05 2.98923e+02 -9.22690e+01 Constr. rmsd 2.97160e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7804999 vol min/aver 0.336! load imb.: force 10.2% pme mesh/force 1.096 Step Time 7805000 15610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54509e+03 2.43891e+04 1.79650e+04 2.03055e+02 3.33805e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59124e+04 -1.98232e+03 -2.59516e+05 6.26352e+02 -1.44519e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46557e+04 -8.98635e+04 2.08460e+05 2.92549e+02 -3.36841e+02 Constr. rmsd 2.94074e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7805999 vol min/aver 0.329! load imb.: force 9.0% pme mesh/force 1.086 Step Time 7806000 15612.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46883e+03 2.44512e+04 1.78728e+04 1.81902e+02 3.39505e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60913e+04 -2.42986e+03 -2.59504e+05 6.54745e+02 -1.44818e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56255e+04 -8.91925e+04 2.08496e+05 2.97740e+02 -2.38713e+02 Constr. rmsd 3.08649e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7806999 vol min/aver 0.326! load imb.: force 9.7% pme mesh/force 1.114 Step Time 7807000 15614.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54464e+03 2.44838e+04 1.78495e+04 2.03282e+02 3.36868e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61164e+04 -2.44276e+03 -2.59034e+05 6.39939e+02 -1.44270e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50401e+04 -8.92303e+04 2.08319e+05 2.94606e+02 2.00122e+00 Constr. rmsd 2.97176e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7807999 vol min/aver 0.321! load imb.: force 9.9% pme mesh/force 1.103 Step Time 7808000 15616.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55910e+03 2.43997e+04 1.78630e+04 1.68798e+02 3.36120e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61999e+04 -2.85345e+03 -2.58783e+05 6.07340e+02 -1.44477e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49585e+04 -8.95190e+04 2.08366e+05 2.94170e+02 -7.93273e+01 Constr. rmsd 3.03266e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 7808999 vol min/aver 0.304! load imb.: force 11.3% pme mesh/force 1.109 Step Time 7809000 15618.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45018e+03 2.42903e+04 1.78826e+04 1.86173e+02 3.35064e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59246e+04 -2.31895e+03 -2.58852e+05 6.41324e+02 -1.44445e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55608e+04 -8.88839e+04 2.08355e+05 2.97393e+02 -1.08680e+02 Constr. rmsd 3.03147e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7809999 vol min/aver 0.306! load imb.: force 9.9% pme mesh/force 1.118 Step Time 7810000 15620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59952e+03 2.46880e+04 1.79177e+04 1.92573e+02 3.44221e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59418e+04 -2.41150e+03 -2.58960e+05 6.29083e+02 -1.43961e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48107e+04 -8.91501e+04 2.08411e+05 2.93378e+02 2.06372e+01 Constr. rmsd 3.05706e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7810999 vol min/aver 0.315! load imb.: force 9.5% pme mesh/force 1.067 Step Time 7811000 15622.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40492e+03 2.46550e+04 1.79704e+04 2.07618e+02 3.37554e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59850e+04 -2.49294e+03 -2.58940e+05 6.17446e+02 -1.44217e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60502e+04 -8.81670e+04 2.08438e+05 3.00013e+02 -1.98991e+02 Constr. rmsd 3.03343e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7811999 vol min/aver 0.323! load imb.: force 13.2% pme mesh/force 1.117 Step Time 7812000 15624.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59361e+03 2.45051e+04 1.79703e+04 1.66945e+02 3.38847e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61300e+04 -3.06573e+03 -2.58325e+05 6.38991e+02 -1.43997e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51854e+04 -8.88118e+04 2.08311e+05 2.95384e+02 -6.59867e+02 Constr. rmsd 2.99029e-06 DD step 7812999 vol min/aver 0.312 load imb.: force 10.2% pme mesh/force 1.148 Step Time 7813000 15626.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63932e+03 2.41907e+04 1.79540e+04 2.24003e+02 3.45047e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62765e+04 -2.41957e+03 -2.59144e+05 5.93047e+02 -1.44236e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52498e+04 -8.89860e+04 2.08480e+05 2.95729e+02 -2.99274e+02 Constr. rmsd 3.01390e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 7813999 vol min/aver 0.314! load imb.: force 9.3% pme mesh/force 1.133 Step Time 7814000 15628.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37039e+03 2.45372e+04 1.80172e+04 1.74516e+02 3.47526e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62233e+04 -2.41320e+03 -2.59157e+05 6.22688e+02 -1.44150e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52774e+04 -8.88727e+04 2.08596e+05 2.95876e+02 2.16258e+02 Constr. rmsd 2.89317e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7814999 vol min/aver 0.288! load imb.: force 11.6% pme mesh/force 1.116 Step Time 7815000 15630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49499e+03 2.40599e+04 1.80448e+04 1.89340e+02 3.39254e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63082e+04 -2.05661e+03 -2.59594e+05 6.29368e+02 -1.44532e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53614e+04 -8.91705e+04 2.08574e+05 2.96326e+02 -3.43581e+02 Constr. rmsd 3.13293e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7815999 vol min/aver 0.302! load imb.: force 11.2% pme mesh/force 1.144 Step Time 7816000 15632.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49817e+03 2.43818e+04 1.78378e+04 2.01578e+02 3.41544e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63832e+04 -2.53425e+03 -2.58577e+05 6.29154e+02 -1.43764e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55635e+04 -8.82002e+04 2.08523e+05 2.97408e+02 -2.00414e+02 Constr. rmsd 3.09565e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7816999 vol min/aver 0.304! load imb.: force 16.0% pme mesh/force 1.055 Step Time 7817000 15634.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33290e+03 2.43063e+04 1.78297e+04 2.17026e+02 3.40522e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62334e+04 -2.20875e+03 -2.58626e+05 6.29781e+02 -1.43880e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49875e+04 -8.88929e+04 2.08556e+05 2.94325e+02 -5.35459e+02 Constr. rmsd 3.05816e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7817999 vol min/aver 0.317! load imb.: force 11.6% pme mesh/force 1.084 Step Time 7818000 15636.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42582e+03 2.41284e+04 1.78386e+04 1.84616e+02 3.31445e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60561e+04 -2.92329e+03 -2.58323e+05 6.30093e+02 -1.44668e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55315e+04 -8.91364e+04 2.08580e+05 2.97237e+02 -2.24279e+02 Constr. rmsd 3.02171e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7818999 vol min/aver 0.307! load imb.: force 12.7% pme mesh/force 1.081 Step Time 7819000 15638.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38898e+03 2.41418e+04 1.78675e+04 2.03498e+02 3.42263e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60708e+04 -1.93710e+03 -2.59584e+05 6.14769e+02 -1.44811e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47537e+04 -9.00577e+04 2.08571e+05 2.93073e+02 5.48057e+01 Constr. rmsd 2.91481e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7819999 vol min/aver 0.302! load imb.: force 11.8% pme mesh/force 1.133 Step Time 7820000 15640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42634e+03 2.45056e+04 1.80255e+04 1.87185e+02 3.51772e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63555e+04 -1.64927e+03 -2.59281e+05 5.90582e+02 -1.43322e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59324e+04 -8.73892e+04 2.08513e+05 2.99382e+02 5.22433e+02 Constr. rmsd 3.16063e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7820999 vol min/aver 0.300! load imb.: force 8.7% pme mesh/force 1.095 Step Time 7821000 15642.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57529e+03 2.45435e+04 1.77525e+04 1.45698e+02 3.40837e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64013e+04 -2.80738e+03 -2.58649e+05 6.62259e+02 -1.43967e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55569e+04 -8.84105e+04 2.08690e+05 2.97373e+02 -1.08833e+02 Constr. rmsd 2.99731e-06 DD step 7821999 vol min/aver 0.307 load imb.: force 14.0% pme mesh/force 1.087 Step Time 7822000 15644.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49506e+03 2.47182e+04 1.80152e+04 1.90000e+02 3.39863e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57715e+04 -2.19946e+03 -2.58361e+05 6.66065e+02 -1.43306e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55354e+04 -8.77709e+04 2.08954e+05 2.97257e+02 -2.22543e+01 Constr. rmsd 3.03025e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7822999 vol min/aver 0.319! load imb.: force 8.9% pme mesh/force 1.132 Step Time 7823000 15646.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66223e+03 2.42168e+04 1.80300e+04 1.96885e+02 3.47394e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59001e+04 -2.21945e+03 -2.58899e+05 5.92323e+02 -1.44047e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48521e+04 -8.91944e+04 2.08992e+05 2.93600e+02 -1.64196e+02 Constr. rmsd 3.05999e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7823999 vol min/aver 0.317! load imb.: force 11.3% pme mesh/force 1.133 Step Time 7824000 15648.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34401e+03 2.44721e+04 1.79839e+04 1.99290e+02 3.34420e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61769e+04 -2.46977e+03 -2.58845e+05 5.91338e+02 -1.44203e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52991e+04 -8.89040e+04 2.08852e+05 2.95993e+02 1.39140e+02 Constr. rmsd 3.04420e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7824999 vol min/aver 0.309! load imb.: force 10.5% pme mesh/force 1.135 Step Time 7825000 15650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54914e+03 2.44349e+04 1.79611e+04 1.78025e+02 3.41149e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63054e+04 -1.57691e+03 -2.59919e+05 6.19697e+02 -1.44036e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48699e+04 -8.91659e+04 2.08994e+05 2.93695e+02 2.78689e+02 Constr. rmsd 2.93752e-06 DD step 7825999 vol min/aver 0.284 load imb.: force 10.3% pme mesh/force 1.152 Step Time 7826000 15652.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60595e+03 2.47290e+04 1.78462e+04 1.88334e+02 3.26061e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59053e+04 -2.48671e+03 -2.59123e+05 6.35875e+02 -1.44439e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52587e+04 -8.91801e+04 2.09008e+05 2.95776e+02 -1.04861e+03 Constr. rmsd 2.96459e-06 DD step 7826999 vol min/aver 0.302 load imb.: force 10.4% pme mesh/force 1.077 Step Time 7827000 15654.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68607e+03 2.44893e+04 1.79776e+04 1.92539e+02 3.37425e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58720e+04 -1.98066e+03 -2.59566e+05 5.89404e+02 -1.44365e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54218e+04 -8.89432e+04 2.09021e+05 2.96649e+02 -2.84963e+02 Constr. rmsd 3.02052e-06 DD step 7827999 vol min/aver 0.316 load imb.: force 13.8% pme mesh/force 1.092 Step Time 7828000 15656.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46248e+03 2.42185e+04 1.81330e+04 1.77458e+02 3.43635e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61742e+04 -2.22175e+03 -2.58693e+05 5.98373e+02 -1.43715e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52885e+04 -8.84261e+04 2.09291e+05 2.95936e+02 2.12856e+02 Constr. rmsd 3.06516e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7828999 vol min/aver 0.325! load imb.: force 8.9% pme mesh/force 1.103 Step Time 7829000 15658.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47320e+03 2.43945e+04 1.81066e+04 2.07379e+02 3.40530e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60361e+04 -1.97811e+03 -2.59118e+05 6.43236e+02 -1.43830e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54193e+04 -8.84105e+04 2.09284e+05 2.96636e+02 1.64592e+01 Constr. rmsd 3.05489e-06 DD step 7829999 vol min/aver 0.298 load imb.: force 9.6% pme mesh/force 1.124 Step Time 7830000 15660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53117e+03 2.44418e+04 1.80725e+04 1.96974e+02 3.43394e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63229e+04 -2.18096e+03 -2.59585e+05 6.10302e+02 -1.44157e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56045e+04 -8.85523e+04 2.09257e+05 2.97627e+02 7.49466e+02 Constr. rmsd 3.05057e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 7830999 vol min/aver 0.308! load imb.: force 11.4% pme mesh/force 1.128 Step Time 7831000 15662.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56948e+03 2.46180e+04 1.77929e+04 1.58680e+02 3.25838e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62324e+04 -1.89129e+03 -2.59401e+05 6.20917e+02 -1.44041e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56248e+04 -8.84166e+04 2.09166e+05 2.97736e+02 -4.30760e+01 Constr. rmsd 3.02793e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7831999 vol min/aver 0.298! load imb.: force 11.7% pme mesh/force 1.141 Step Time 7832000 15664.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63535e+03 2.45338e+04 1.79300e+04 1.92974e+02 3.39029e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62909e+04 -2.02276e+03 -2.59057e+05 6.02480e+02 -1.43504e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54193e+04 -8.80846e+04 2.09165e+05 2.96636e+02 -1.08096e+02 Constr. rmsd 2.98092e-06 DD step 7832999 vol min/aver 0.279 load imb.: force 12.9% pme mesh/force 1.135 Step Time 7833000 15666.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53839e+03 2.45304e+04 1.81052e+04 2.20162e+02 3.45225e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61205e+04 -1.90486e+03 -2.58763e+05 6.23230e+02 -1.43078e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55605e+04 -8.75177e+04 2.09140e+05 2.97392e+02 1.49983e+02 Constr. rmsd 3.07001e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7833999 vol min/aver 0.289! load imb.: force 12.3% pme mesh/force 1.107 Step Time 7834000 15668.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49351e+03 2.47659e+04 1.80611e+04 1.86808e+02 3.39909e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59601e+04 -1.93662e+03 -2.59333e+05 6.01139e+02 -1.43802e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56564e+04 -8.81454e+04 2.09217e+05 2.97905e+02 3.58417e+02 Constr. rmsd 2.93525e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7834999 vol min/aver 0.302! load imb.: force 8.6% pme mesh/force 1.158 Step Time 7835000 15670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52769e+03 2.47959e+04 1.77922e+04 1.95984e+02 3.37716e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61059e+04 -2.52869e+03 -2.58146e+05 6.38418e+02 -1.43242e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55501e+04 -8.76917e+04 2.09397e+05 2.97336e+02 -6.39234e+01 Constr. rmsd 3.02906e-06 DD step 7835999 vol min/aver 0.291 load imb.: force 12.5% pme mesh/force 1.072 Step Time 7836000 15672.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50343e+03 2.48166e+04 1.79671e+04 1.97069e+02 3.52619e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62931e+04 -2.14632e+03 -2.59159e+05 5.93242e+02 -1.43409e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56729e+04 -8.77358e+04 2.09552e+05 2.97993e+02 2.94673e+02 Constr. rmsd 3.01717e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7836999 vol min/aver 0.293! load imb.: force 11.5% pme mesh/force 1.100 Step Time 7837000 15674.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64668e+03 2.46293e+04 1.79899e+04 1.76076e+02 3.46785e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61624e+04 -2.44631e+03 -2.58618e+05 6.10857e+02 -1.43381e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60589e+04 -8.73223e+04 2.09536e+05 3.00059e+02 8.27640e+01 Constr. rmsd 2.99266e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7837999 vol min/aver 0.304! load imb.: force 10.2% pme mesh/force 1.123 Step Time 7838000 15676.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68182e+03 2.45147e+04 1.79836e+04 2.05958e+02 3.35732e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62907e+04 -2.02517e+03 -2.59602e+05 6.26597e+02 -1.43966e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.66355e+04 -8.73307e+04 2.09683e+05 3.03146e+02 1.25947e+02 Constr. rmsd 3.05912e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7838999 vol min/aver 0.305! load imb.: force 10.1% pme mesh/force 1.089 Step Time 7839000 15678.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48958e+03 2.45509e+04 1.78942e+04 1.70284e+02 3.33698e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61965e+04 -2.36615e+03 -2.58592e+05 5.81359e+02 -1.43738e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51425e+04 -8.85955e+04 2.09696e+05 2.95155e+02 1.78681e+01 Constr. rmsd 3.06329e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7839999 vol min/aver 0.319! load imb.: force 11.3% pme mesh/force 1.121 Step Time 7840000 15680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61864e+03 2.43074e+04 1.80734e+04 1.91937e+02 3.33416e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59648e+04 -2.15869e+03 -2.59226e+05 5.99201e+02 -1.44295e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57950e+04 -8.84999e+04 2.09718e+05 2.98647e+02 -1.18815e+02 Constr. rmsd 3.14284e-06 DD step 7840999 vol min/aver 0.321 load imb.: force 10.9% pme mesh/force 1.119 Step Time 7841000 15682.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35566e+03 2.45629e+04 1.80517e+04 2.09595e+02 3.34494e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59955e+04 -2.05433e+03 -2.59533e+05 6.01096e+02 -1.44466e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47318e+04 -8.97341e+04 2.09611e+05 2.92956e+02 -2.65348e+02 Constr. rmsd 2.98554e-06 DD step 7841999 vol min/aver 0.313 load imb.: force 12.9% pme mesh/force 1.081 Step Time 7842000 15684.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55565e+03 2.41290e+04 1.81501e+04 1.89798e+02 3.44083e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61884e+04 -2.15987e+03 -2.59776e+05 5.86451e+02 -1.44696e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57110e+04 -8.89851e+04 2.09658e+05 2.98198e+02 -2.82462e+02 Constr. rmsd 2.88145e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7842999 vol min/aver 0.312! load imb.: force 9.6% pme mesh/force 1.127 Step Time 7843000 15686.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63880e+03 2.43196e+04 1.80549e+04 2.35619e+02 3.42243e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61213e+04 -2.12830e+03 -2.59968e+05 5.80303e+02 -1.44724e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59930e+04 -8.87306e+04 2.09603e+05 2.99707e+02 -4.23460e+02 Constr. rmsd 3.08962e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7843999 vol min/aver 0.294! load imb.: force 10.1% pme mesh/force 1.132 Step Time 7844000 15688.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40200e+03 2.43634e+04 1.80753e+04 1.74886e+02 3.38955e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62355e+04 -1.56725e+03 -2.59529e+05 6.23016e+02 -1.43833e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51410e+04 -8.86918e+04 2.09722e+05 2.95146e+02 7.16340e+01 Constr. rmsd 2.95537e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7844999 vol min/aver 0.313! load imb.: force 12.5% pme mesh/force 1.077 Step Time 7845000 15690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32312e+03 2.41339e+04 1.80021e+04 1.57997e+02 3.43063e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61926e+04 -2.27748e+03 -2.59823e+05 5.66425e+02 -1.45294e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50600e+04 -9.02336e+04 2.09726e+05 2.94713e+02 2.11700e+02 Constr. rmsd 2.88515e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7845999 vol min/aver 0.312! load imb.: force 10.6% pme mesh/force 1.096 Step Time 7846000 15692.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58708e+03 2.42655e+04 1.80355e+04 1.58019e+02 3.40136e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63087e+04 -1.70303e+03 -2.59977e+05 6.09648e+02 -1.44314e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51444e+04 -8.91699e+04 2.09722e+05 2.95165e+02 1.65754e+02 Constr. rmsd 3.09541e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7846999 vol min/aver 0.333! load imb.: force 9.7% pme mesh/force 1.089 Step Time 7847000 15694.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56541e+03 2.46095e+04 1.79262e+04 2.10677e+02 3.44935e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60122e+04 -2.24146e+03 -2.58809e+05 6.30017e+02 -1.43647e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58292e+04 -8.78180e+04 2.09821e+05 2.98830e+02 1.00823e+02 Constr. rmsd 3.03173e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7847999 vol min/aver 0.324! load imb.: force 10.2% pme mesh/force 1.070 Step Time 7848000 15696.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38149e+03 2.41155e+04 1.80255e+04 2.04046e+02 3.39372e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62254e+04 -1.99053e+03 -2.60479e+05 5.65489e+02 -1.45558e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54043e+04 -9.01539e+04 2.09856e+05 2.96556e+02 -1.17992e+02 Constr. rmsd 2.97485e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7848999 vol min/aver 0.340! load imb.: force 12.1% pme mesh/force 1.121 Step Time 7849000 15698.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39778e+03 2.42234e+04 1.79118e+04 1.68903e+02 3.49647e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63019e+04 -1.45152e+03 -2.60385e+05 6.39521e+02 -1.44696e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53702e+04 -8.93261e+04 2.09874e+05 2.96373e+02 3.66027e+02 Constr. rmsd 3.20781e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7849999 vol min/aver 0.356! load imb.: force 9.9% pme mesh/force 1.091 Step Time 7850000 15700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24572e+03 2.42736e+04 1.78605e+04 1.94193e+02 3.45400e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60652e+04 -2.65081e+03 -2.58669e+05 5.77479e+02 -1.44650e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48864e+04 -8.97632e+04 2.09837e+05 2.93783e+02 5.13622e+02 Constr. rmsd 2.85190e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7850999 vol min/aver 0.353! load imb.: force 10.4% pme mesh/force 1.120 Step Time 7851000 15702.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44141e+03 2.43808e+04 1.79836e+04 1.94989e+02 3.47405e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61139e+04 -2.37805e+03 -2.59007e+05 6.65533e+02 -1.44131e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54832e+04 -8.86474e+04 2.09834e+05 2.96978e+02 6.83320e+01 Constr. rmsd 2.85791e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7851999 vol min/aver 0.343! load imb.: force 13.5% pme mesh/force 1.102 Step Time 7852000 15704.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46929e+03 2.42884e+04 1.79654e+04 1.57289e+02 3.38608e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62343e+04 -1.73828e+03 -2.59709e+05 6.69926e+02 -1.44277e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59436e+04 -8.83334e+04 2.09764e+05 2.99442e+02 3.64905e+01 Constr. rmsd 3.10985e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7852999 vol min/aver 0.320! load imb.: force 9.6% pme mesh/force 1.090 Step Time 7853000 15706.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49323e+03 2.39432e+04 1.79449e+04 1.72048e+02 3.44056e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61862e+04 -1.52623e+03 -2.60127e+05 6.57677e+02 -1.44815e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47715e+04 -9.00440e+04 2.09745e+05 2.93168e+02 -1.39093e+02 Constr. rmsd 2.89020e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 7853999 vol min/aver 0.295! load imb.: force 8.9% pme mesh/force 1.182 Step Time 7854000 15708.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44718e+03 2.41626e+04 1.78957e+04 1.63855e+02 3.26723e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60995e+04 -2.26145e+03 -2.59496e+05 5.71764e+02 -1.45149e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49383e+04 -9.02111e+04 2.09794e+05 2.94061e+02 -6.54580e+02 Constr. rmsd 2.88875e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7854999 vol min/aver 0.306! load imb.: force 9.8% pme mesh/force 1.188 Step Time 7855000 15710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42250e+03 2.41258e+04 1.80134e+04 1.72588e+02 3.44531e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61508e+04 -2.83036e+03 -2.58112e+05 6.14874e+02 -1.43997e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51270e+04 -8.88699e+04 2.09947e+05 2.95072e+02 -4.33525e+02 Constr. rmsd 3.11064e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7855999 vol min/aver 0.296! load imb.: force 10.2% pme mesh/force 1.136 Step Time 7856000 15712.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53031e+03 2.43206e+04 1.79986e+04 1.39556e+02 3.49413e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62051e+04 -2.30762e+03 -2.58879e+05 5.99068e+02 -1.43899e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55008e+04 -8.83985e+04 2.10101e+05 2.97072e+02 4.64986e+02 Constr. rmsd 3.16057e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7856999 vol min/aver 0.277! load imb.: force 9.4% pme mesh/force 1.166 Step Time 7857000 15714.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44814e+03 2.46418e+04 1.79639e+04 1.79449e+02 3.44770e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62087e+04 -1.77518e+03 -2.59040e+05 6.42349e+02 -1.43283e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53048e+04 -8.79782e+04 2.10189e+05 2.96023e+02 2.18179e+02 Constr. rmsd 2.98969e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7857999 vol min/aver 0.283! load imb.: force 10.3% pme mesh/force 1.117 Step Time 7858000 15716.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51408e+03 2.42691e+04 1.78439e+04 1.78326e+02 3.51339e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64326e+04 -2.96618e+03 -2.58584e+05 6.33743e+02 -1.44165e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56670e+04 -8.84981e+04 2.10327e+05 2.97962e+02 -2.28601e+02 Constr. rmsd 2.89995e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7858999 vol min/aver 0.291! load imb.: force 12.6% pme mesh/force 1.087 Step Time 7859000 15718.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56703e+03 2.44485e+04 1.78344e+04 2.03998e+02 3.48198e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63396e+04 -1.61172e+03 -2.59980e+05 5.99360e+02 -1.44117e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58026e+04 -8.83142e+04 2.10447e+05 2.98688e+02 3.86679e+02 Constr. rmsd 2.98933e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7859999 vol min/aver 0.302! load imb.: force 9.8% pme mesh/force 1.100 Step Time 7860000 15720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60636e+03 2.45772e+04 1.77472e+04 1.72596e+02 3.43531e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64485e+04 -2.46771e+03 -2.59337e+05 6.01972e+02 -1.44216e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62540e+04 -8.79620e+04 2.10392e+05 3.01104e+02 -6.83167e+01 Constr. rmsd 3.11279e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7860999 vol min/aver 0.298! load imb.: force 10.3% pme mesh/force 1.127 Step Time 7861000 15722.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63282e+03 2.46597e+04 1.79278e+04 2.02388e+02 3.41815e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61166e+04 -2.08381e+03 -2.59082e+05 5.97872e+02 -1.43611e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46428e+04 -8.89682e+04 2.10382e+05 2.92480e+02 -1.45158e+02 Constr. rmsd 2.81634e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7861999 vol min/aver 0.291! load imb.: force 20.9% pme mesh/force 1.017 Step Time 7862000 15724.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45209e+03 2.44613e+04 1.79066e+04 1.84206e+02 3.40221e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64143e+04 -2.28325e+03 -2.59297e+05 6.24449e+02 -1.44135e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63286e+04 -8.78060e+04 2.10214e+05 3.01503e+02 2.32687e+02 Constr. rmsd 3.12852e-06 DD step 7862999 vol min/aver 0.298 load imb.: force 10.9% pme mesh/force 1.100 Step Time 7863000 15726.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57223e+03 2.45560e+04 1.79748e+04 1.80246e+02 3.38180e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61354e+04 -2.01390e+03 -2.59534e+05 6.06313e+02 -1.44141e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55709e+04 -8.85703e+04 2.10274e+05 2.97447e+02 -3.27005e+02 Constr. rmsd 2.95974e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7863999 vol min/aver 0.306! load imb.: force 11.0% pme mesh/force 1.125 Step Time 7864000 15728.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40225e+03 2.43975e+04 1.79918e+04 1.77022e+02 3.51114e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61026e+04 -2.27355e+03 -2.59418e+05 6.28438e+02 -1.44481e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59589e+04 -8.85223e+04 2.10425e+05 2.99524e+02 5.96058e+01 Constr. rmsd 3.09144e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7864999 vol min/aver 0.313! load imb.: force 10.1% pme mesh/force 1.103 Step Time 7865000 15730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56869e+03 2.43207e+04 1.78853e+04 1.96879e+02 3.42503e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59506e+04 -2.47280e+03 -2.58452e+05 6.15856e+02 -1.43962e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56504e+04 -8.83114e+04 2.10306e+05 2.97873e+02 -2.02745e+02 Constr. rmsd 2.99760e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7865999 vol min/aver 0.292! load imb.: force 13.1% pme mesh/force 1.161 Step Time 7866000 15732.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56124e+03 2.43901e+04 1.78538e+04 1.92070e+02 3.31251e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62812e+04 -2.64677e+03 -2.58434e+05 5.47812e+02 -1.43943e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56421e+04 -8.83004e+04 2.10299e+05 2.97829e+02 -5.50925e+02 Constr. rmsd 2.88471e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7866999 vol min/aver 0.295! load imb.: force 10.6% pme mesh/force 1.110 Step Time 7867000 15734.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46531e+03 2.42908e+04 1.79240e+04 1.71806e+02 3.47344e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61351e+04 -2.04762e+03 -2.59056e+05 6.52848e+02 -1.43991e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51635e+04 -8.88271e+04 2.10373e+05 2.95267e+02 -6.99396e+01 Constr. rmsd 2.87891e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 7867999 vol min/aver 0.325! load imb.: force 9.7% pme mesh/force 1.126 Step Time 7868000 15736.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44070e+03 2.44655e+04 1.80631e+04 1.51543e+02 3.41489e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61417e+04 -2.30211e+03 -2.58583e+05 6.46241e+02 -1.43561e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50263e+04 -8.85349e+04 2.10379e+05 2.94532e+02 -4.86508e+01 Constr. rmsd 2.95011e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7868999 vol min/aver 0.286! load imb.: force 10.0% pme mesh/force 1.179 Step Time 7869000 15738.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43125e+03 2.40496e+04 1.78644e+04 1.91812e+02 3.57178e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62631e+04 -2.76623e+03 -2.58712e+05 6.24691e+02 -1.44481e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52234e+04 -8.92581e+04 2.10439e+05 2.95587e+02 -3.48747e+02 Constr. rmsd 2.92983e-06 DD step 7869999 vol min/aver 0.292 load imb.: force 10.6% pme mesh/force 1.146 Step Time 7870000 15740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45833e+03 2.45197e+04 1.79811e+04 1.64155e+02 3.52101e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60929e+04 -2.56083e+03 -2.58551e+05 6.13019e+02 -1.43762e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52627e+04 -8.84988e+04 2.10637e+05 2.95798e+02 4.47817e+01 Constr. rmsd 3.01925e-06 DD step 7870999 vol min/aver 0.288 load imb.: force 11.4% pme mesh/force 1.107 Step Time 7871000 15742.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48588e+03 2.38504e+04 1.78920e+04 1.74691e+02 3.46967e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63998e+04 -2.14789e+03 -2.58914e+05 6.20112e+02 -1.44170e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51788e+04 -8.89909e+04 2.10625e+05 2.95349e+02 2.44521e+01 Constr. rmsd 2.98400e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7871999 vol min/aver 0.295! load imb.: force 9.3% pme mesh/force 1.153 Step Time 7872000 15744.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41109e+03 2.44129e+04 1.79467e+04 1.59228e+02 3.43738e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62437e+04 -2.74037e+03 -2.58395e+05 6.39272e+02 -1.43885e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52419e+04 -8.86431e+04 2.10616e+05 2.95686e+02 -5.00112e+02 Constr. rmsd 2.95831e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 7872999 vol min/aver 0.284! load imb.: force 10.1% pme mesh/force 1.194 Step Time 7873000 15746.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40715e+03 2.48038e+04 1.78871e+04 1.59336e+02 3.41931e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59472e+04 -2.19006e+03 -2.58444e+05 6.20325e+02 -1.43390e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54048e+04 -8.79847e+04 2.10618e+05 2.96559e+02 5.28193e+00 Constr. rmsd 3.01771e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7873999 vol min/aver 0.285! load imb.: force 8.3% pme mesh/force 1.175 Step Time 7874000 15748.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47087e+03 2.45578e+04 1.79675e+04 1.60215e+02 3.49807e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64870e+04 -2.27063e+03 -2.58941e+05 5.73942e+02 -1.43496e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54876e+04 -8.80083e+04 2.10625e+05 2.97001e+02 -2.99848e+02 Constr. rmsd 2.95319e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7874999 vol min/aver 0.301! load imb.: force 14.3% pme mesh/force 1.103 Step Time 7875000 15750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66804e+03 2.42211e+04 1.79454e+04 1.32254e+02 3.44527e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62477e+04 -2.39470e+03 -2.58501e+05 6.37558e+02 -1.43599e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50949e+04 -8.85038e+04 2.10626e+05 2.94899e+02 -8.43857e+01 Constr. rmsd 2.94746e-06 DD step 7875999 vol min/aver 0.300 load imb.: force 8.3% pme mesh/force 1.145 Step Time 7876000 15752.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58592e+03 2.43165e+04 1.78537e+04 1.83489e+02 3.43085e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63219e+04 -1.93589e+03 -2.59329e+05 6.17598e+02 -1.43955e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56454e+04 -8.83094e+04 2.10769e+05 2.97846e+02 -2.48515e-01 Constr. rmsd 3.02242e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7876999 vol min/aver 0.321! load imb.: force 9.7% pme mesh/force 1.125 Step Time 7877000 15754.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51237e+03 2.43383e+04 1.78268e+04 1.84499e+02 3.42392e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62800e+04 -2.19726e+03 -2.58682e+05 6.13085e+02 -1.43700e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53043e+04 -8.83961e+04 2.10940e+05 2.96021e+02 1.01091e+02 Constr. rmsd 3.06180e-06 DD step 7877999 vol min/aver 0.326 load imb.: force 8.2% pme mesh/force 1.136 Step Time 7878000 15756.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57594e+03 2.43675e+04 1.76856e+04 1.88156e+02 3.45888e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62676e+04 -1.87188e+03 -2.59471e+05 6.22443e+02 -1.44177e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46523e+04 -8.95245e+04 2.11084e+05 2.92530e+02 2.54793e+01 Constr. rmsd 3.02170e-06 DD step 7878999 vol min/aver 0.330 load imb.: force 6.9% pme mesh/force 1.115 Step Time 7879000 15758.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34771e+03 2.41993e+04 1.77838e+04 1.95411e+02 3.35122e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61238e+04 -2.29926e+03 -2.59333e+05 6.08147e+02 -1.45022e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48937e+04 -9.01287e+04 2.11202e+05 2.93823e+02 2.12454e+02 Constr. rmsd 2.96932e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7879999 vol min/aver 0.341! load imb.: force 11.1% pme mesh/force 1.131 Step Time 7880000 15760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56934e+03 2.42177e+04 1.79054e+04 1.97252e+02 3.44242e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62213e+04 -2.43583e+03 -2.59355e+05 6.08047e+02 -1.44629e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47522e+04 -8.98771e+04 2.11082e+05 2.93065e+02 -3.57941e+02 Constr. rmsd 2.91935e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7880999 vol min/aver 0.318! load imb.: force 8.0% pme mesh/force 1.127 Step Time 7881000 15762.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36360e+03 2.43911e+04 1.77790e+04 1.79680e+02 3.46522e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62418e+04 -1.78132e+03 -2.60140e+05 5.77662e+02 -1.44923e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50862e+04 -8.98368e+04 2.11224e+05 2.94853e+02 -8.54593e+00 Constr. rmsd 3.01181e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 7881999 vol min/aver 0.299! load imb.: force 11.3% pme mesh/force 1.128 Step Time 7882000 15764.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46795e+03 2.43625e+04 1.76414e+04 1.77332e+02 3.38323e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64794e+04 -2.31119e+03 -2.59213e+05 6.10157e+02 -1.44403e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49637e+04 -8.94390e+04 2.11228e+05 2.94197e+02 -3.13336e+02 Constr. rmsd 2.98386e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7882999 vol min/aver 0.278! load imb.: force 10.5% pme mesh/force 1.125 Step Time 7883000 15766.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55609e+03 2.45565e+04 1.77117e+04 1.90259e+02 3.41146e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58881e+04 -2.13391e+03 -2.59356e+05 6.00703e+02 -1.44575e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49222e+04 -8.96532e+04 2.11226e+05 2.93975e+02 1.19299e+02 Constr. rmsd 3.00688e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7883999 vol min/aver 0.278! load imb.: force 12.3% pme mesh/force 1.092 Step Time 7884000 15768.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43733e+03 2.43103e+04 1.80031e+04 1.88221e+02 3.34809e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59236e+04 -1.74491e+03 -2.59670e+05 5.93304e+02 -1.44611e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53589e+04 -8.92517e+04 2.11154e+05 2.96313e+02 6.45069e+01 Constr. rmsd 2.96888e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7884999 vol min/aver 0.303! load imb.: force 12.5% pme mesh/force 1.123 Step Time 7885000 15770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41322e+03 2.43277e+04 1.79273e+04 1.84586e+02 3.38957e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62461e+04 -1.24212e+03 -2.60578e+05 5.66118e+02 -1.44765e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53981e+04 -8.93670e+04 2.11246e+05 2.96523e+02 6.04546e+02 Constr. rmsd 2.91461e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7885999 vol min/aver 0.315! load imb.: force 9.8% pme mesh/force 1.080 Step Time 7886000 15772.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63207e+03 2.37750e+04 1.79165e+04 1.83296e+02 3.47367e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64070e+04 -1.65672e+03 -2.59834e+05 6.11972e+02 -1.44492e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52802e+04 -8.92114e+04 2.11091e+05 2.95891e+02 1.83072e+02 Constr. rmsd 3.00626e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7886999 vol min/aver 0.319! load imb.: force 10.8% pme mesh/force 1.131 Step Time 7887000 15774.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47081e+03 2.45362e+04 1.76743e+04 2.08016e+02 3.45703e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62366e+04 -1.80935e+03 -2.59332e+05 6.43951e+02 -1.43914e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54610e+04 -8.84535e+04 2.11130e+05 2.96859e+02 1.07785e+02 Constr. rmsd 2.93614e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 7887999 vol min/aver 0.331! load imb.: force 11.4% pme mesh/force 1.133 Step Time 7888000 15776.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51472e+03 2.44473e+04 1.80572e+04 1.73309e+02 3.40234e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61499e+04 -2.15096e+03 -2.59191e+05 6.28332e+02 -1.43969e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54265e+04 -8.85422e+04 2.11233e+05 2.96674e+02 -1.70145e+02 Constr. rmsd 3.05182e-06 DD step 7888999 vol min/aver 0.337 load imb.: force 10.3% pme mesh/force 1.121 Step Time 7889000 15778.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56640e+03 2.46369e+04 1.78967e+04 1.81619e+02 3.41633e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61073e+04 -1.58802e+03 -2.59419e+05 5.81960e+02 -1.43620e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49250e+04 -8.86951e+04 2.11385e+05 2.93990e+02 -1.18885e+02 Constr. rmsd 2.93554e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7889999 vol min/aver 0.338! load imb.: force 10.9% pme mesh/force 1.097 Step Time 7890000 15780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62075e+03 2.42253e+04 1.79607e+04 2.29632e+02 3.38421e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60975e+04 -2.44842e+03 -2.58680e+05 5.95224e+02 -1.44015e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54278e+04 -8.85874e+04 2.11439e+05 2.96681e+02 2.48144e+02 Constr. rmsd 3.05315e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7890999 vol min/aver 0.339! load imb.: force 9.7% pme mesh/force 1.128 Step Time 7891000 15782.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39107e+03 2.45546e+04 1.80042e+04 2.23090e+02 3.52148e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64246e+04 -2.10616e+03 -2.59088e+05 6.15725e+02 -1.43459e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55002e+04 -8.79587e+04 2.11521e+05 2.97069e+02 7.78995e+02 Constr. rmsd 3.00880e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7891999 vol min/aver 0.354! load imb.: force 8.7% pme mesh/force 1.109 Step Time 7892000 15784.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49415e+03 2.39999e+04 1.78918e+04 2.05394e+02 3.50906e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61493e+04 -2.53352e+03 -2.59353e+05 5.83789e+02 -1.45053e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56665e+04 -8.93868e+04 2.11442e+05 2.97959e+02 1.03075e+02 Constr. rmsd 3.11246e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7892999 vol min/aver 0.345! load imb.: force 10.9% pme mesh/force 1.054 Step Time 7893000 15786.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72301e+03 2.46504e+04 1.79280e+04 1.64379e+02 3.44393e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62346e+04 -2.04439e+03 -2.59624e+05 5.97185e+02 -1.43927e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54528e+04 -8.84746e+04 2.11620e+05 2.96815e+02 -4.00212e+02 Constr. rmsd 2.89320e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 7893999 vol min/aver 0.352! load imb.: force 12.6% pme mesh/force 1.075 Step Time 7894000 15788.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45192e+03 2.45559e+04 1.80325e+04 2.06711e+02 3.41789e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62315e+04 -2.21307e+03 -2.58654e+05 5.74526e+02 -1.43396e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58003e+04 -8.75954e+04 2.11522e+05 2.98676e+02 2.91560e+02 Constr. rmsd 2.93154e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7894999 vol min/aver 0.352! load imb.: force 9.6% pme mesh/force 1.157 Step Time 7895000 15790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40239e+03 2.44908e+04 1.79829e+04 1.56083e+02 3.50826e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61953e+04 -1.88099e+03 -2.59586e+05 5.75194e+02 -1.44156e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57253e+04 -8.84304e+04 2.11439e+05 2.98274e+02 1.15618e+02 Constr. rmsd 3.08019e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7895999 vol min/aver 0.357! load imb.: force 11.7% pme mesh/force 1.166 Step Time 7896000 15792.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64874e+03 2.44353e+04 1.78944e+04 1.96006e+02 3.30070e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63342e+04 -2.70411e+03 -2.58552e+05 6.13598e+02 -1.43833e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53345e+04 -8.84985e+04 2.11381e+05 2.96182e+02 -6.42583e+02 Constr. rmsd 2.99323e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 7896999 vol min/aver 0.353! load imb.: force 9.3% pme mesh/force 1.137 Step Time 7897000 15794.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50104e+03 2.46968e+04 1.80052e+04 2.00610e+02 3.45074e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64381e+04 -2.41966e+03 -2.58201e+05 6.54893e+02 -1.42673e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53537e+04 -8.73191e+04 2.11460e+05 2.96285e+02 -2.27885e+02 Constr. rmsd 2.95935e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 7897999 vol min/aver 0.334! load imb.: force 9.6% pme mesh/force 1.170 Step Time 7898000 15796.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66966e+03 2.45753e+04 1.79396e+04 1.84934e+02 3.38477e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63932e+04 -2.61854e+03 -2.57836e+05 5.98045e+02 -1.42709e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57469e+04 -8.69616e+04 2.11513e+05 2.98389e+02 -3.49412e+02 Constr. rmsd 3.04207e-06 DD step 7898999 vol min/aver 0.333 load imb.: force 10.5% pme mesh/force 1.100 Step Time 7899000 15798.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49082e+03 2.48762e+04 1.79043e+04 1.85237e+02 3.47559e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64371e+04 -1.91481e+03 -2.58840e+05 5.98335e+02 -1.42788e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58018e+04 -8.69858e+04 2.11539e+05 2.98683e+02 1.11189e+02 Constr. rmsd 3.08730e-06 DD step 7899999 vol min/aver 0.338 load imb.: force 11.3% pme mesh/force 1.138 Step Time 7900000 15800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70918e+03 2.41108e+04 1.80036e+04 1.88733e+02 3.46386e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62698e+04 -2.51289e+03 -2.58423e+05 5.71973e+02 -1.43618e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53092e+04 -8.83091e+04 2.11655e+05 2.96047e+02 -1.79348e+02 Constr. rmsd 3.08353e-06 DD step 7900999 vol min/aver 0.320 load imb.: force 13.1% pme mesh/force 1.104 Step Time 7901000 15802.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51083e+03 2.47907e+04 1.79188e+04 1.66923e+02 3.56520e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64931e+04 -2.41223e+03 -2.59168e+05 6.21966e+02 -1.43512e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58026e+04 -8.77097e+04 2.11742e+05 2.98688e+02 -7.62835e+01 Constr. rmsd 2.88071e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7901999 vol min/aver 0.296! load imb.: force 7.9% pme mesh/force 1.191 Step Time 7902000 15804.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46287e+03 2.50439e+04 1.80576e+04 1.80499e+02 3.36352e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61165e+04 -1.63232e+03 -2.59082e+05 5.99446e+02 -1.42890e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63392e+04 -8.65505e+04 2.11661e+05 3.01560e+02 -1.05886e+02 Constr. rmsd 3.06245e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7902999 vol min/aver 0.303! load imb.: force 10.5% pme mesh/force 1.138 Step Time 7903000 15806.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64011e+03 2.46816e+04 1.81985e+04 1.89838e+02 3.49623e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62472e+04 -1.98229e+03 -2.59146e+05 6.17325e+02 -1.43057e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63084e+04 -8.67488e+04 2.11852e+05 3.01395e+02 2.64985e+02 Constr. rmsd 3.12988e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7903999 vol min/aver 0.299! load imb.: force 10.7% pme mesh/force 1.105 Step Time 7904000 15808.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65713e+03 2.43338e+04 1.78459e+04 2.03308e+02 3.36504e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64883e+04 -2.31081e+03 -2.58519e+05 6.25550e+02 -1.43311e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61292e+04 -8.71816e+04 2.11853e+05 3.00435e+02 -3.07669e+02 Constr. rmsd 3.16699e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7904999 vol min/aver 0.308! load imb.: force 12.0% pme mesh/force 1.143 Step Time 7905000 15810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62206e+03 2.43537e+04 1.79747e+04 1.84718e+02 3.51551e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63919e+04 -2.21986e+03 -2.58945e+05 6.00149e+02 -1.43522e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52098e+04 -8.83126e+04 2.12030e+05 2.95515e+02 1.34752e+02 Constr. rmsd 2.99301e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7905999 vol min/aver 0.329! load imb.: force 10.9% pme mesh/force 1.102 Step Time 7906000 15812.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43267e+03 2.41588e+04 1.79103e+04 1.56476e+02 3.40342e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60512e+04 -1.79867e+03 -2.59913e+05 5.68107e+02 -1.45030e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47208e+04 -9.03096e+04 2.12209e+05 2.92897e+02 -1.23363e+02 Constr. rmsd 2.87963e-06 DD step 7906999 vol min/aver 0.337 load imb.: force 11.1% pme mesh/force 1.125 Step Time 7907000 15814.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71511e+03 2.41527e+04 1.78677e+04 1.85467e+02 3.52014e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61150e+04 -2.60911e+03 -2.59098e+05 5.79020e+02 -1.44572e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54657e+04 -8.91062e+04 2.12252e+05 2.96884e+02 -2.34252e+02 Constr. rmsd 3.06636e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7907999 vol min/aver 0.342! load imb.: force 9.1% pme mesh/force 1.157 Step Time 7908000 15816.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54027e+03 2.44170e+04 1.80048e+04 1.89530e+02 3.49055e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57778e+04 -2.24387e+03 -2.58834e+05 6.28785e+02 -1.44029e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47532e+04 -8.92756e+04 2.12325e+05 2.93071e+02 -1.58867e+02 Constr. rmsd 2.86990e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7908999 vol min/aver 0.329! load imb.: force 10.9% pme mesh/force 1.095 Step Time 7909000 15818.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52403e+03 2.40269e+04 1.78714e+04 1.92417e+02 3.42408e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60726e+04 -2.39361e+03 -2.59356e+05 6.14665e+02 -1.45024e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48252e+04 -9.01983e+04 2.12203e+05 2.93456e+02 1.64663e+01 Constr. rmsd 3.11146e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7909999 vol min/aver 0.350! load imb.: force 11.2% pme mesh/force 1.072 Step Time 7910000 15820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47787e+03 2.44486e+04 1.78176e+04 2.05869e+02 3.39283e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61665e+04 -2.08968e+03 -2.59612e+05 6.07526e+02 -1.44585e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44382e+04 -9.01466e+04 2.12256e+05 2.91385e+02 -7.20617e+01 Constr. rmsd 2.93856e-06 DD step 7910999 vol min/aver 0.337 load imb.: force 12.1% pme mesh/force 1.072 Step Time 7911000 15822.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39246e+03 2.45286e+04 1.79849e+04 1.85243e+02 3.46911e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57744e+04 -2.31305e+03 -2.58775e+05 5.92131e+02 -1.44161e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55156e+04 -8.86452e+04 2.12297e+05 2.97152e+02 3.03543e+02 Constr. rmsd 2.98186e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7911999 vol min/aver 0.350! load imb.: force 11.0% pme mesh/force 1.156 Step Time 7912000 15824.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28915e+03 2.44911e+04 1.79468e+04 1.96315e+02 3.47320e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58379e+04 -2.56049e+03 -2.58946e+05 6.29313e+02 -1.44643e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50369e+04 -8.96062e+04 2.12340e+05 2.94589e+02 2.29346e+02 Constr. rmsd 3.01659e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7912999 vol min/aver 0.338! load imb.: force 10.9% pme mesh/force 1.123 Step Time 7913000 15826.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46666e+03 2.46163e+04 1.77375e+04 2.05037e+02 3.52573e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59869e+04 -3.08527e+03 -2.57637e+05 6.20034e+02 -1.43564e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48938e+04 -8.86706e+04 2.12318e+05 2.93823e+02 -1.23853e+02 Constr. rmsd 3.02659e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7913999 vol min/aver 0.343! load imb.: force 11.5% pme mesh/force 1.119 Step Time 7914000 15828.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42197e+03 2.47109e+04 1.78884e+04 2.16575e+02 3.56783e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61654e+04 -1.87816e+03 -2.58746e+05 5.84969e+02 -1.43069e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50267e+04 -8.80418e+04 2.12400e+05 2.94535e+02 5.04848e+02 Constr. rmsd 2.92521e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7914999 vol min/aver 0.341! load imb.: force 12.2% pme mesh/force 1.124 Step Time 7915000 15830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51152e+03 2.40665e+04 1.80015e+04 2.23089e+02 3.45125e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59490e+04 -2.48349e+03 -2.58641e+05 5.89024e+02 -1.44333e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58077e+04 -8.85249e+04 2.12437e+05 2.98715e+02 -5.06981e+01 Constr. rmsd 3.12212e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7915999 vol min/aver 0.347! load imb.: force 10.1% pme mesh/force 1.173 Step Time 7916000 15832.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33987e+03 2.42068e+04 1.82539e+04 1.85032e+02 3.47694e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58933e+04 -2.78498e+03 -2.58751e+05 6.10386e+02 -1.44570e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53739e+04 -8.91959e+04 2.12442e+05 2.96393e+02 1.74531e+01 Constr. rmsd 3.04701e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7916999 vol min/aver 0.340! load imb.: force 12.0% pme mesh/force 1.123 Step Time 7917000 15834.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61819e+03 2.42648e+04 1.78497e+04 2.10062e+02 3.49958e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60299e+04 -3.07325e+03 -2.57714e+05 5.87046e+02 -1.43728e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47974e+04 -8.89303e+04 2.12458e+05 2.93307e+02 -1.86854e+02 Constr. rmsd 2.90290e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7917999 vol min/aver 0.339! load imb.: force 11.5% pme mesh/force 1.074 Step Time 7918000 15836.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40892e+03 2.42448e+04 1.80015e+04 2.08287e+02 3.44104e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61315e+04 -2.33327e+03 -2.59187e+05 6.13140e+02 -1.44471e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55603e+04 -8.89107e+04 2.12291e+05 2.97391e+02 -1.88539e+02 Constr. rmsd 3.08330e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7918999 vol min/aver 0.322! load imb.: force 9.4% pme mesh/force 1.104 Step Time 7919000 15838.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47426e+03 2.44239e+04 1.79973e+04 1.89605e+02 3.43450e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58749e+04 -2.47404e+03 -2.57825e+05 6.27940e+02 -1.43277e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54040e+04 -8.78729e+04 2.12422e+05 2.96554e+02 -1.45049e+02 Constr. rmsd 3.08107e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 7919999 vol min/aver 0.332! load imb.: force 17.8% pme mesh/force 1.052 Step Time 7920000 15840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50018e+03 2.46822e+04 1.78965e+04 1.99546e+02 3.36704e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60508e+04 -2.12708e+03 -2.58972e+05 6.19225e+02 -1.43783e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52064e+04 -8.85767e+04 2.12538e+05 2.95496e+02 7.58140e+01 Constr. rmsd 2.91603e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7920999 vol min/aver 0.314! load imb.: force 9.6% pme mesh/force 1.106 Step Time 7921000 15842.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51093e+03 2.46160e+04 1.80901e+04 1.80339e+02 3.43422e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58399e+04 -1.87162e+03 -2.59436e+05 6.43614e+02 -1.43992e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59055e+04 -8.80868e+04 2.12537e+05 2.99238e+02 -2.80289e+02 Constr. rmsd 3.09244e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7921999 vol min/aver 0.314! load imb.: force 10.3% pme mesh/force 1.129 Step Time 7922000 15844.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54960e+03 2.45720e+04 1.79418e+04 2.27333e+02 3.44246e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60782e+04 -2.74340e+03 -2.57892e+05 6.20855e+02 -1.43203e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53739e+04 -8.78289e+04 2.12681e+05 2.96393e+02 -5.69369e+01 Constr. rmsd 2.94391e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 7922999 vol min/aver 0.300! load imb.: force 12.0% pme mesh/force 1.097 Step Time 7923000 15846.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56503e+03 2.45186e+04 1.79483e+04 1.93008e+02 3.40354e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59293e+04 -1.77465e+03 -2.59181e+05 6.11882e+02 -1.43786e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55959e+04 -8.81905e+04 2.12614e+05 2.97581e+02 1.41672e+02 Constr. rmsd 2.95596e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7923999 vol min/aver 0.304! load imb.: force 10.7% pme mesh/force 1.083 Step Time 7924000 15848.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50152e+03 2.46468e+04 1.80523e+04 1.92062e+02 3.47057e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59757e+04 -2.36750e+03 -2.59010e+05 6.25459e+02 -1.43913e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55649e+04 -8.83479e+04 2.12483e+05 2.97415e+02 2.93199e+02 Constr. rmsd 2.89757e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7924999 vol min/aver 0.308! load imb.: force 9.0% pme mesh/force 1.134 Step Time 7925000 15850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47635e+03 2.41703e+04 1.82002e+04 2.12597e+02 3.41459e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59614e+04 -1.71312e+03 -2.59249e+05 5.94172e+02 -1.43933e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55040e+04 -8.84287e+04 2.12558e+05 2.97089e+02 1.44560e+02 Constr. rmsd 3.04727e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7925999 vol min/aver 0.303! load imb.: force 10.4% pme mesh/force 1.129 Step Time 7926000 15852.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46605e+03 2.41993e+04 1.80101e+04 2.24922e+02 3.43738e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59915e+04 -1.74999e+03 -2.59423e+05 6.15331e+02 -1.44228e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57128e+04 -8.85152e+04 2.12632e+05 2.98207e+02 9.11754e+01 Constr. rmsd 3.07073e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7926999 vol min/aver 0.301! load imb.: force 11.5% pme mesh/force 1.130 Step Time 7927000 15854.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42255e+03 2.46238e+04 1.79502e+04 2.01040e+02 3.44459e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61027e+04 -2.17901e+03 -2.59015e+05 6.12485e+02 -1.43836e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55384e+04 -8.82981e+04 2.12586e+05 2.97273e+02 5.07858e+01 Constr. rmsd 3.01915e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7927999 vol min/aver 0.312! load imb.: force 9.0% pme mesh/force 1.124 Step Time 7928000 15856.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69979e+03 2.41235e+04 1.79768e+04 1.60075e+02 3.41106e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57414e+04 -2.34215e+03 -2.59269e+05 6.12140e+02 -1.44886e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56257e+04 -8.92606e+04 2.12689e+05 2.97741e+02 6.62460e+01 Constr. rmsd 2.93889e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7928999 vol min/aver 0.328! load imb.: force 10.3% pme mesh/force 1.120 Step Time 7929000 15858.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42185e+03 2.40782e+04 1.80296e+04 1.83962e+02 3.35761e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58877e+04 -2.33374e+03 -2.59844e+05 5.98517e+02 -1.45621e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46391e+04 -9.09815e+04 2.12863e+05 2.92460e+02 2.06985e+02 Constr. rmsd 2.99412e-06 DD step 7929999 vol min/aver 0.330 load imb.: force 10.8% pme mesh/force 1.122 Step Time 7930000 15860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46553e+03 2.42860e+04 1.80319e+04 1.65095e+02 3.46412e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59511e+04 -2.21324e+03 -2.59845e+05 6.55442e+02 -1.45039e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48351e+04 -9.02042e+04 2.12980e+05 2.93509e+02 -2.71278e+02 Constr. rmsd 3.01198e-06 DD step 7930999 vol min/aver 0.335 load imb.: force 9.1% pme mesh/force 1.133 Step Time 7931000 15862.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57866e+03 2.41715e+04 1.81402e+04 1.88060e+02 3.52902e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62581e+04 -1.65833e+03 -2.60048e+05 6.42535e+02 -1.44198e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53180e+04 -8.88803e+04 2.13058e+05 2.96094e+02 3.55746e+01 Constr. rmsd 3.11635e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7931999 vol min/aver 0.330! load imb.: force 10.2% pme mesh/force 1.095 Step Time 7932000 15864.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51716e+03 2.41843e+04 1.81236e+04 1.74406e+02 3.44866e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58730e+04 -2.73435e+03 -2.58487e+05 5.75220e+02 -1.44325e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55998e+04 -8.87247e+04 2.12993e+05 2.97602e+02 -7.30580e+02 Constr. rmsd 2.97531e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7932999 vol min/aver 0.326! load imb.: force 10.1% pme mesh/force 1.111 Step Time 7933000 15866.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72583e+03 2.43061e+04 1.81077e+04 1.93090e+02 3.47219e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61076e+04 -1.74941e+03 -2.59832e+05 5.93883e+02 -1.44075e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58559e+04 -8.82188e+04 2.13091e+05 2.98973e+02 6.07219e+01 Constr. rmsd 2.92617e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7933999 vol min/aver 0.321! load imb.: force 8.6% pme mesh/force 1.089 Step Time 7934000 15868.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60927e+03 2.44253e+04 1.80907e+04 2.33063e+02 3.42919e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61145e+04 -2.26988e+03 -2.58992e+05 6.39760e+02 -1.43720e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51498e+04 -8.85699e+04 2.13103e+05 2.95194e+02 2.10087e+02 Constr. rmsd 2.92395e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7934999 vol min/aver 0.319! load imb.: force 10.8% pme mesh/force 1.184 Step Time 7935000 15870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43938e+03 2.45176e+04 1.79854e+04 1.71923e+02 3.34734e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58764e+04 -3.06901e+03 -2.57921e+05 5.85198e+02 -1.44067e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53574e+04 -8.87094e+04 2.13099e+05 2.96304e+02 -4.94063e+02 Constr. rmsd 3.01024e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7935999 vol min/aver 0.297! load imb.: force 8.5% pme mesh/force 1.150 Step Time 7936000 15872.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32719e+03 2.46018e+04 1.79679e+04 1.48365e+02 3.46868e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60440e+04 -2.25638e+03 -2.58832e+05 6.35782e+02 -1.43895e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51252e+04 -8.87694e+04 2.13105e+05 2.95062e+02 8.97724e+01 Constr. rmsd 2.97299e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7936999 vol min/aver 0.304! load imb.: force 11.4% pme mesh/force 1.147 Step Time 7937000 15874.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54890e+03 2.45318e+04 1.79421e+04 1.49521e+02 3.48494e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62503e+04 -2.02336e+03 -2.58600e+05 6.09795e+02 -1.43106e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58158e+04 -8.72902e+04 2.13343e+05 2.98758e+02 4.93173e+02 Constr. rmsd 2.90990e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7937999 vol min/aver 0.308! load imb.: force 8.9% pme mesh/force 1.122 Step Time 7938000 15876.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55227e+03 2.46965e+04 1.78639e+04 1.92210e+02 3.43611e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60538e+04 -2.23833e+03 -2.58383e+05 6.48609e+02 -1.43178e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58061e+04 -8.73720e+04 2.13313e+05 2.98706e+02 1.32377e+02 Constr. rmsd 3.08592e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7938999 vol min/aver 0.306! load imb.: force 10.8% pme mesh/force 1.130 Step Time 7939000 15878.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55607e+03 2.41858e+04 1.78055e+04 1.92599e+02 3.50397e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59390e+04 -2.13393e+03 -2.58644e+05 6.10319e+02 -1.43984e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53531e+04 -8.86312e+04 2.13277e+05 2.96282e+02 9.19076e+01 Constr. rmsd 2.95701e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7939999 vol min/aver 0.311! load imb.: force 13.1% pme mesh/force 1.047 Step Time 7940000 15880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48701e+03 2.41509e+04 1.78255e+04 1.97895e+02 3.49188e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61568e+04 -2.56726e+03 -2.59018e+05 6.09644e+02 -1.44666e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51622e+04 -8.95040e+04 2.13325e+05 2.95260e+02 2.14498e+01 Constr. rmsd 2.85682e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7940999 vol min/aver 0.302! load imb.: force 11.7% pme mesh/force 1.072 Step Time 7941000 15882.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45219e+03 2.44751e+04 1.79276e+04 1.82801e+02 3.48160e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60435e+04 -1.91589e+03 -2.59580e+05 6.33323e+02 -1.44300e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54828e+04 -8.88169e+04 2.13475e+05 2.96976e+02 1.16782e+02 Constr. rmsd 2.93179e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7941999 vol min/aver 0.306! load imb.: force 9.6% pme mesh/force 1.097 Step Time 7942000 15884.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30611e+03 2.42776e+04 1.78634e+04 1.59057e+02 3.34887e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59027e+04 -1.89395e+03 -2.59964e+05 5.86746e+02 -1.45413e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49606e+04 -9.04524e+04 2.13383e+05 2.94181e+02 -3.02948e+02 Constr. rmsd 2.90920e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7942999 vol min/aver 0.305! load imb.: force 11.7% pme mesh/force 1.102 Step Time 7943000 15886.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47994e+03 2.44514e+04 1.78263e+04 2.05344e+02 3.45806e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61422e+04 -2.13258e+03 -2.59886e+05 5.90311e+02 -1.44865e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49788e+04 -8.98866e+04 2.13444e+05 2.94278e+02 1.51871e+02 Constr. rmsd 3.02090e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7943999 vol min/aver 0.290! load imb.: force 10.5% pme mesh/force 1.104 Step Time 7944000 15888.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42588e+03 2.44034e+04 1.80165e+04 1.84044e+02 3.50295e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59663e+04 -1.54179e+03 -2.60003e+05 6.20056e+02 -1.44426e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51797e+04 -8.92461e+04 2.13515e+05 2.95353e+02 1.13441e+02 Constr. rmsd 2.97279e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7944999 vol min/aver 0.276! load imb.: force 9.9% pme mesh/force 1.117 Step Time 7945000 15890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52899e+03 2.44488e+04 1.78968e+04 1.90712e+02 3.44170e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61048e+04 -2.36079e+03 -2.59674e+05 6.16398e+02 -1.44806e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46685e+04 -9.01377e+04 2.13524e+05 2.92617e+02 -2.32627e+02 Constr. rmsd 2.88965e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7945999 vol min/aver 0.292! load imb.: force 14.6% pme mesh/force 1.114 Step Time 7946000 15892.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45933e+03 2.41519e+04 1.77233e+04 2.04723e+02 3.35255e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62419e+04 -1.32782e+03 -2.61594e+05 6.31110e+02 -1.46157e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50085e+04 -9.11486e+04 2.13617e+05 2.94437e+02 -1.09916e+02 Constr. rmsd 2.86667e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7946999 vol min/aver 0.313! load imb.: force 10.3% pme mesh/force 1.139 Step Time 7947000 15894.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.15664e+03 2.41275e+04 1.78968e+04 1.89162e+02 3.51652e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62980e+04 -1.55192e+03 -2.60703e+05 5.99763e+02 -1.45470e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45137e+04 -9.09566e+04 2.13619e+05 2.91789e+02 7.25531e+02 Constr. rmsd 3.02223e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7947999 vol min/aver 0.312! load imb.: force 12.2% pme mesh/force 1.077 Step Time 7948000 15896.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38606e+03 2.41472e+04 1.80122e+04 1.49893e+02 3.50409e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61810e+04 -2.08640e+03 -2.60278e+05 6.27501e+02 -1.45357e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51483e+04 -9.02086e+04 2.13526e+05 2.95186e+02 -7.15993e+00 Constr. rmsd 2.90179e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7948999 vol min/aver 0.309! load imb.: force 10.2% pme mesh/force 1.157 Step Time 7949000 15898.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37271e+03 2.45213e+04 1.79337e+04 1.76002e+02 3.43760e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59603e+04 -2.21028e+03 -2.59761e+05 6.07850e+02 -1.44962e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54321e+04 -8.95301e+04 2.13573e+05 2.96705e+02 -1.08837e+02 Constr. rmsd 2.88305e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7949999 vol min/aver 0.295! load imb.: force 9.6% pme mesh/force 1.106 Step Time 7950000 15900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52684e+03 2.42423e+04 1.77925e+04 1.96977e+02 3.37720e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59622e+04 -2.48160e+03 -2.59045e+05 5.65324e+02 -1.44863e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57434e+04 -8.91195e+04 2.13725e+05 2.98371e+02 -2.27708e+02 Constr. rmsd 2.96155e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7950999 vol min/aver 0.317! load imb.: force 10.1% pme mesh/force 1.103 Step Time 7951000 15902.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37364e+03 2.44969e+04 1.79960e+04 1.92235e+02 3.46497e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59084e+04 -2.76539e+03 -2.58292e+05 6.13228e+02 -1.44013e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48638e+04 -8.91487e+04 2.13742e+05 2.93663e+02 6.07109e+01 Constr. rmsd 2.91337e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7951999 vol min/aver 0.313! load imb.: force 13.6% pme mesh/force 1.089 Step Time 7952000 15904.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33355e+03 2.42955e+04 1.78819e+04 1.75127e+02 3.37702e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59922e+04 -2.70639e+03 -2.58899e+05 5.65107e+02 -1.44985e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53408e+04 -8.96442e+04 2.13761e+05 2.96216e+02 4.64310e+01 Constr. rmsd 2.95283e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7952999 vol min/aver 0.339! load imb.: force 13.0% pme mesh/force 1.117 Step Time 7953000 15906.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36509e+03 2.43384e+04 1.78862e+04 1.64270e+02 3.49297e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61404e+04 -2.23819e+03 -2.59145e+05 5.57872e+02 -1.44438e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54231e+04 -8.90151e+04 2.13746e+05 2.96656e+02 5.19543e+01 Constr. rmsd 3.18095e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7953999 vol min/aver 0.350! load imb.: force 14.6% pme mesh/force 1.076 Step Time 7954000 15908.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52457e+03 2.42378e+04 1.79356e+04 2.13939e+02 3.52903e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60126e+04 -1.81427e+03 -2.59703e+05 5.68362e+02 -1.44495e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55555e+04 -8.89398e+04 2.13876e+05 2.97365e+02 3.55562e+02 Constr. rmsd 3.07988e-06 DD step 7954999 vol min/aver 0.318 load imb.: force 10.6% pme mesh/force 1.128 Step Time 7955000 15910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45533e+03 2.42746e+04 1.78641e+04 1.51083e+02 3.53726e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62215e+04 -2.53855e+03 -2.60116e+05 5.99572e+02 -1.45551e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49602e+04 -9.05907e+04 2.14077e+05 2.94179e+02 -7.51261e+01 Constr. rmsd 2.95436e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7955999 vol min/aver 0.318! load imb.: force 9.5% pme mesh/force 1.110 Step Time 7956000 15912.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45750e+03 2.45902e+04 1.79702e+04 2.27629e+02 3.38718e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59110e+04 -2.06593e+03 -2.59383e+05 5.80584e+02 -1.44324e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57094e+04 -8.86150e+04 2.14102e+05 2.98188e+02 -3.88772e+01 Constr. rmsd 3.15621e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7956999 vol min/aver 0.324! load imb.: force 9.6% pme mesh/force 1.139 Step Time 7957000 15914.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56476e+03 2.46870e+04 1.80090e+04 1.70099e+02 3.49838e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60890e+04 -2.67556e+03 -2.58486e+05 6.09475e+02 -1.43534e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57877e+04 -8.77462e+04 2.14048e+05 2.98608e+02 -2.71488e+02 Constr. rmsd 3.08013e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7957999 vol min/aver 0.333! load imb.: force 10.7% pme mesh/force 1.077 Step Time 7958000 15916.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53248e+03 2.48552e+04 1.80276e+04 2.01329e+02 3.40882e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60533e+04 -2.84961e+03 -2.57994e+05 6.34716e+02 -1.43130e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60890e+04 -8.70409e+04 2.13994e+05 3.00220e+02 -6.38665e+02 Constr. rmsd 2.97216e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7958999 vol min/aver 0.334! load imb.: force 10.4% pme mesh/force 1.169 Step Time 7959000 15918.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52634e+03 2.44660e+04 1.80177e+04 2.05620e+02 3.43201e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59653e+04 -2.61495e+03 -2.58171e+05 6.32573e+02 -1.43541e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58820e+04 -8.76589e+04 2.13846e+05 2.99113e+02 -2.74194e+02 Constr. rmsd 3.08562e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7959999 vol min/aver 0.329! load imb.: force 10.8% pme mesh/force 1.086 Step Time 7960000 15920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30603e+03 2.43964e+04 1.80331e+04 2.12096e+02 3.48913e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60871e+04 -1.62542e+03 -2.59583e+05 5.57218e+02 -1.44127e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59034e+04 -8.82235e+04 2.13984e+05 2.99227e+02 4.80691e+02 Constr. rmsd 3.18689e-06 DD step 7960999 vol min/aver 0.303 load imb.: force 11.0% pme mesh/force 1.123 Step Time 7961000 15922.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57183e+03 2.44421e+04 1.79779e+04 1.75934e+02 3.39981e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61694e+04 -2.09092e+03 -2.59429e+05 5.95609e+02 -1.44188e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51809e+04 -8.90069e+04 2.13917e+05 2.95360e+02 -2.88217e+02 Constr. rmsd 3.05634e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7961999 vol min/aver 0.296! load imb.: force 10.9% pme mesh/force 1.097 Step Time 7962000 15924.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49068e+03 2.43444e+04 1.79974e+04 1.71619e+02 3.42732e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61104e+04 -2.36619e+03 -2.58745e+05 6.09312e+02 -1.43959e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51647e+04 -8.87948e+04 2.13967e+05 2.95273e+02 -6.21206e+00 Constr. rmsd 3.09292e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7962999 vol min/aver 0.302! load imb.: force 9.0% pme mesh/force 1.160 Step Time 7963000 15926.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37766e+03 2.42997e+04 1.78480e+04 1.66507e+02 3.44246e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60184e+04 -1.95186e+03 -2.59650e+05 6.44237e+02 -1.44805e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55286e+04 -8.92767e+04 2.13953e+05 2.97221e+02 2.55836e+01 Constr. rmsd 3.13420e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 7963999 vol min/aver 0.289! load imb.: force 15.8% pme mesh/force 1.082 Step Time 7964000 15928.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55171e+03 2.43770e+04 1.79346e+04 1.85179e+02 3.31828e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60282e+04 -2.24560e+03 -2.59305e+05 6.48942e+02 -1.44507e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49734e+04 -8.95337e+04 2.13961e+05 2.94249e+02 -4.01524e+02 Constr. rmsd 3.02551e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 7964999 vol min/aver 0.295! load imb.: force 7.6% pme mesh/force 1.103 Step Time 7965000 15930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41460e+03 2.43415e+04 1.79497e+04 1.90017e+02 3.35491e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60692e+04 -2.86510e+03 -2.58557e+05 6.76767e+02 -1.44426e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50033e+04 -8.94224e+04 2.14059e+05 2.94409e+02 -6.49097e+02 Constr. rmsd 2.91386e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7965999 vol min/aver 0.296! load imb.: force 11.5% pme mesh/force 1.104 Step Time 7966000 15932.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27172e+03 2.41120e+04 1.79140e+04 1.79286e+02 3.44538e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60517e+04 -2.33021e+03 -2.59050e+05 5.89034e+02 -1.44817e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54872e+04 -8.93295e+04 2.14143e+05 2.96999e+02 -1.71238e+02 Constr. rmsd 3.00258e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7966999 vol min/aver 0.301! load imb.: force 11.9% pme mesh/force 1.108 Step Time 7967000 15934.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49735e+03 2.38437e+04 1.80932e+04 1.84214e+02 3.49567e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62704e+04 -2.16687e+03 -2.59509e+05 6.18168e+02 -1.44673e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41173e+04 -9.05562e+04 2.14207e+05 2.89667e+02 3.70489e+02 Constr. rmsd 2.87793e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7967999 vol min/aver 0.299! load imb.: force 15.5% pme mesh/force 1.059 Step Time 7968000 15936.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51848e+03 2.40366e+04 1.79622e+04 2.01731e+02 3.39393e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61885e+04 -1.89904e+03 -2.59776e+05 5.97935e+02 -1.44776e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50162e+04 -8.97597e+04 2.14252e+05 2.94478e+02 -1.81692e+02 Constr. rmsd 3.02302e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7968999 vol min/aver 0.310! load imb.: force 7.9% pme mesh/force 1.125 Step Time 7969000 15938.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50468e+03 2.41926e+04 1.79226e+04 2.00873e+02 3.47909e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63676e+04 -1.58058e+03 -2.60332e+05 5.66335e+02 -1.44679e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55762e+04 -8.91026e+04 2.14226e+05 2.97476e+02 2.77885e+02 Constr. rmsd 2.95381e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7969999 vol min/aver 0.329! load imb.: force 12.0% pme mesh/force 1.135 Step Time 7970000 15940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55137e+03 2.45347e+04 1.82061e+04 1.90541e+02 3.45935e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63455e+04 -2.54210e+03 -2.58742e+05 5.71823e+02 -1.43424e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56960e+04 -8.77285e+04 2.14403e+05 2.98117e+02 -2.97270e+02 Constr. rmsd 3.14268e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7970999 vol min/aver 0.339! load imb.: force 13.5% pme mesh/force 1.132 Step Time 7971000 15942.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38346e+03 2.45367e+04 1.79268e+04 1.66345e+02 3.44199e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59709e+04 -2.13541e+03 -2.59811e+05 5.81651e+02 -1.44939e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54457e+04 -8.94932e+04 2.14365e+05 2.96777e+02 1.15396e+01 Constr. rmsd 2.96268e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7971999 vol min/aver 0.331! load imb.: force 11.2% pme mesh/force 1.078 Step Time 7972000 15944.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32997e+03 2.47880e+04 1.80092e+04 1.65703e+02 3.44921e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59410e+04 -2.00197e+03 -2.59380e+05 6.11716e+02 -1.44088e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47339e+04 -8.93537e+04 2.14357e+05 2.92967e+02 -3.45125e+01 Constr. rmsd 3.08506e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7972999 vol min/aver 0.313! load imb.: force 19.2% pme mesh/force 1.024 Step Time 7973000 15946.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48862e+03 2.46069e+04 1.79970e+04 2.12579e+02 3.28044e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59947e+04 -1.78600e+03 -2.59765e+05 6.47765e+02 -1.44322e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52765e+04 -8.90460e+04 2.14577e+05 2.95872e+02 3.85099e+01 Constr. rmsd 2.96001e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7973999 vol min/aver 0.334! load imb.: force 8.9% pme mesh/force 1.088 Step Time 7974000 15948.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59111e+03 2.46736e+04 1.80111e+04 1.85193e+02 3.41941e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58621e+04 -2.90974e+03 -2.58480e+05 5.80554e+02 -1.44066e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55923e+04 -8.84741e+04 2.14737e+05 2.97562e+02 -1.48578e+02 Constr. rmsd 2.93244e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7974999 vol min/aver 0.332! load imb.: force 10.7% pme mesh/force 1.155 Step Time 7975000 15950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62610e+03 2.48489e+04 1.80075e+04 1.72810e+02 3.47730e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61408e+04 -2.68194e+03 -2.58155e+05 6.15450e+02 -1.42948e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57413e+04 -8.72066e+04 2.14766e+05 2.98359e+02 1.98012e+02 Constr. rmsd 3.04021e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7975999 vol min/aver 0.336! load imb.: force 12.3% pme mesh/force 1.085 Step Time 7976000 15952.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48244e+03 2.46887e+04 1.79031e+04 1.49750e+02 3.40476e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58733e+04 -2.39722e+03 -2.59566e+05 6.32695e+02 -1.44829e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57917e+04 -8.90372e+04 2.14735e+05 2.98629e+02 -2.03922e+02 Constr. rmsd 3.04615e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7976999 vol min/aver 0.318! load imb.: force 10.6% pme mesh/force 1.147 Step Time 7977000 15954.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33674e+03 2.43934e+04 1.80492e+04 1.70168e+02 3.43377e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59631e+04 -2.01423e+03 -2.59498e+05 6.14921e+02 -1.44551e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55803e+04 -8.89710e+04 2.14623e+05 2.97498e+02 2.67433e+02 Constr. rmsd 3.05384e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7977999 vol min/aver 0.319! load imb.: force 8.2% pme mesh/force 1.154 Step Time 7978000 15956.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31264e+03 2.41807e+04 1.80540e+04 1.60301e+02 3.42900e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58734e+04 -1.79777e+03 -2.60297e+05 5.94904e+02 -1.45490e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53261e+04 -9.01639e+04 2.14718e+05 2.96137e+02 -2.85782e+02 Constr. rmsd 3.08887e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 7978999 vol min/aver 0.322! load imb.: force 12.6% pme mesh/force 1.108 Step Time 7979000 15958.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38009e+03 2.45250e+04 1.79804e+04 1.30903e+02 3.45565e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62257e+04 -2.02059e+03 -2.59473e+05 6.36917e+02 -1.44159e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49287e+04 -8.92304e+04 2.14748e+05 2.94010e+02 3.00248e+02 Constr. rmsd 3.01213e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7979999 vol min/aver 0.330! load imb.: force 10.8% pme mesh/force 1.105 Step Time 7980000 15960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54184e+03 2.45329e+04 1.80608e+04 1.94420e+02 3.31800e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61274e+04 -2.28712e+03 -2.58986e+05 6.29490e+02 -1.43868e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53239e+04 -8.85442e+04 2.14798e+05 2.96125e+02 -3.31946e+02 Constr. rmsd 3.03428e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7980999 vol min/aver 0.335! load imb.: force 13.1% pme mesh/force 1.093 Step Time 7981000 15962.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48612e+03 2.47805e+04 1.78243e+04 1.87352e+02 3.43584e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59504e+04 -1.60796e+03 -2.59643e+05 6.37532e+02 -1.43948e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55300e+04 -8.84185e+04 2.14857e+05 2.97228e+02 2.54942e+02 Constr. rmsd 2.98712e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 7981999 vol min/aver 0.337! load imb.: force 10.6% pme mesh/force 1.146 Step Time 7982000 15964.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40595e+03 2.42481e+04 1.78020e+04 1.64665e+02 3.39408e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59861e+04 -1.67736e+03 -2.58920e+05 6.65688e+02 -1.43931e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56955e+04 -8.82354e+04 2.14848e+05 2.98114e+02 -1.92216e+02 Constr. rmsd 3.08588e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7982999 vol min/aver 0.316! load imb.: force 14.2% pme mesh/force 1.091 Step Time 7983000 15966.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29386e+03 2.49885e+04 1.79992e+04 2.14900e+02 3.44671e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57792e+04 -3.55321e+03 -2.56928e+05 6.17675e+02 -1.43141e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56727e+04 -8.74684e+04 2.14908e+05 2.97993e+02 -8.13000e+01 Constr. rmsd 2.98552e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7983999 vol min/aver 0.299! load imb.: force 10.3% pme mesh/force 1.112 Step Time 7984000 15968.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56952e+03 2.45124e+04 1.79631e+04 1.99509e+02 3.36827e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60727e+04 -1.92546e+03 -2.59077e+05 5.78937e+02 -1.43738e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58516e+04 -8.78859e+04 2.14963e+05 2.98950e+02 -1.86589e+01 Constr. rmsd 2.92483e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7984999 vol min/aver 0.280! load imb.: force 8.1% pme mesh/force 1.111 Step Time 7985000 15970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45283e+03 2.42450e+04 1.80948e+04 1.80366e+02 3.48807e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59209e+04 -2.42235e+03 -2.59000e+05 6.69521e+02 -1.44371e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52106e+04 -8.91604e+04 2.14919e+05 2.95519e+02 1.34535e+02 Constr. rmsd 3.01312e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7985999 vol min/aver 0.308! load imb.: force 8.7% pme mesh/force 1.178 Step Time 7986000 15972.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62763e+03 2.44329e+04 1.78688e+04 1.70595e+02 3.36365e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61242e+04 -1.99705e+03 -2.59269e+05 6.24518e+02 -1.44054e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47596e+04 -8.92943e+04 2.14986e+05 2.93105e+02 7.52083e+01 Constr. rmsd 2.99191e-06 DD step 7986999 vol min/aver 0.312 load imb.: force 9.8% pme mesh/force 1.153 Step Time 7987000 15974.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67881e+03 2.43718e+04 1.78790e+04 1.77696e+02 3.45668e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59444e+04 -2.57388e+03 -2.59143e+05 6.39267e+02 -1.44569e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50214e+04 -8.95475e+04 2.15054e+05 2.94506e+02 -2.42964e+02 Constr. rmsd 2.93778e-06 DD step 7987999 vol min/aver 0.314 load imb.: force 9.8% pme mesh/force 1.119 Step Time 7988000 15976.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38492e+03 2.44761e+04 1.79159e+04 1.92242e+02 3.38999e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59286e+04 -2.25377e+03 -2.59104e+05 6.27889e+02 -1.44442e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50002e+04 -8.94422e+04 2.15082e+05 2.94393e+02 1.35277e+02 Constr. rmsd 2.95310e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7988999 vol min/aver 0.309! load imb.: force 8.6% pme mesh/force 1.133 Step Time 7989000 15978.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51162e+03 2.45778e+04 1.78860e+04 2.04733e+02 3.36138e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60044e+04 -2.31005e+03 -2.59319e+05 6.38513e+02 -1.44445e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45277e+04 -8.99173e+04 2.15151e+05 2.91863e+02 -2.45694e+02 Constr. rmsd 2.98302e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7989999 vol min/aver 0.304! load imb.: force 13.5% pme mesh/force 1.141 Step Time 7990000 15980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35857e+03 2.45917e+04 1.78817e+04 2.07957e+02 3.30317e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60527e+04 -1.97869e+03 -2.60313e+05 6.42618e+02 -1.45254e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49350e+04 -9.03187e+04 2.15214e+05 2.94044e+02 1.34786e+02 Constr. rmsd 2.96216e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7990999 vol min/aver 0.326! load imb.: force 12.8% pme mesh/force 1.121 Step Time 7991000 15982.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41456e+03 2.44517e+04 1.78341e+04 1.70602e+02 3.37600e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59649e+04 -1.63158e+03 -2.60332e+05 6.27745e+02 -1.45124e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48136e+04 -9.03107e+04 2.15325e+05 2.93394e+02 1.08241e+02 Constr. rmsd 3.10142e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7991999 vol min/aver 0.345! load imb.: force 9.0% pme mesh/force 1.098 Step Time 7992000 15984.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39536e+03 2.42146e+04 1.78980e+04 1.96208e+02 3.46512e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62065e+04 -2.15756e+03 -2.60511e+05 6.56285e+02 -1.45636e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44654e+04 -9.11707e+04 2.15194e+05 2.91530e+02 4.72922e+01 Constr. rmsd 2.99294e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 7992999 vol min/aver 0.353! load imb.: force 8.6% pme mesh/force 1.118 Step Time 7993000 15986.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34937e+03 2.40649e+04 1.81155e+04 1.68823e+02 3.42636e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63204e+04 -2.02372e+03 -2.59970e+05 6.31447e+02 -1.44917e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54344e+04 -8.94828e+04 2.15404e+05 2.96717e+02 2.66621e+02 Constr. rmsd 3.10628e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7993999 vol min/aver 0.347! load imb.: force 12.0% pme mesh/force 1.132 Step Time 7994000 15988.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46127e+03 2.42234e+04 1.80862e+04 1.71192e+02 3.48195e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60398e+04 -1.76260e+03 -2.60789e+05 6.13945e+02 -1.45474e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42439e+04 -9.12299e+04 2.15504e+05 2.90345e+02 5.55086e+02 Constr. rmsd 2.89772e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7994999 vol min/aver 0.351! load imb.: force 9.6% pme mesh/force 1.139 Step Time 7995000 15990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40731e+03 2.38090e+04 1.79871e+04 1.91410e+02 3.40496e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64226e+04 -2.18518e+03 -2.60533e+05 6.37828e+02 -1.45858e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47230e+04 -9.11353e+04 2.15424e+05 2.92909e+02 1.81886e+02 Constr. rmsd 2.92679e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7995999 vol min/aver 0.335! load imb.: force 9.0% pme mesh/force 1.125 Step Time 7996000 15992.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42555e+03 2.45214e+04 1.79776e+04 2.32404e+02 3.45932e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61192e+04 -2.23011e+03 -2.59528e+05 6.44005e+02 -1.44379e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45748e+04 -8.98042e+04 2.15426e+05 2.92116e+02 -1.02024e+01 Constr. rmsd 3.00411e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7996999 vol min/aver 0.345! load imb.: force 10.1% pme mesh/force 1.127 Step Time 7997000 15994.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52109e+03 2.41578e+04 1.81312e+04 2.23608e+02 3.42249e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61888e+04 -2.27062e+03 -2.59514e+05 6.49494e+02 -1.44490e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53805e+04 -8.91097e+04 2.15475e+05 2.96428e+02 4.26840e+02 Constr. rmsd 3.02900e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7997999 vol min/aver 0.314! load imb.: force 10.5% pme mesh/force 1.084 Step Time 7998000 15996.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55802e+03 2.42643e+04 1.80901e+04 1.88633e+02 3.41858e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63722e+04 -2.26421e+03 -2.59306e+05 6.29695e+02 -1.44049e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53779e+04 -8.86708e+04 2.15410e+05 2.96414e+02 3.46639e+02 Constr. rmsd 2.97348e-06 DD step 7998999 vol min/aver 0.318 load imb.: force 12.5% pme mesh/force 1.096 Step Time 7999000 15998.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48054e+03 2.45857e+04 1.77869e+04 1.93814e+02 3.43661e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64404e+04 -2.05696e+03 -2.59579e+05 6.17731e+02 -1.44094e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49737e+04 -8.91202e+04 2.15580e+05 2.94251e+02 3.01582e+02 Constr. rmsd 3.07972e-06 DD step 7999999 vol min/aver 0.306 load imb.: force 12.6% pme mesh/force 1.088 Step Time 8000000 16000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42168e+03 2.42407e+04 1.79432e+04 1.49088e+02 3.37646e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62863e+04 -1.43182e+03 -2.60394e+05 6.09851e+02 -1.44799e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46467e+04 -9.01520e+04 2.15587e+05 2.92500e+02 5.82976e+02 Constr. rmsd 3.08027e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8000999 vol min/aver 0.312! load imb.: force 11.0% pme mesh/force 1.095 Step Time 8001000 16002.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53107e+03 2.45795e+04 1.81047e+04 1.91216e+02 3.45894e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62240e+04 -1.49217e+03 -2.60150e+05 6.52690e+02 -1.43900e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56124e+04 -8.82872e+04 2.15534e+05 2.97670e+02 1.80844e+02 Constr. rmsd 3.06763e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8001999 vol min/aver 0.297! load imb.: force 11.0% pme mesh/force 1.110 Step Time 8002000 16004.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49123e+03 2.48786e+04 1.79340e+04 1.70647e+02 3.33578e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62412e+04 -2.26581e+03 -2.59538e+05 6.10406e+02 -1.44142e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59532e+04 -8.81885e+04 2.15687e+05 2.99494e+02 -6.99239e+01 Constr. rmsd 3.03939e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8002999 vol min/aver 0.312! load imb.: force 8.8% pme mesh/force 1.097 Step Time 8003000 16006.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56571e+03 2.44739e+04 1.81179e+04 2.05353e+02 3.41938e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61132e+04 -2.68985e+03 -2.58373e+05 6.00657e+02 -1.43567e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59579e+04 -8.76088e+04 2.15584e+05 2.99519e+02 2.58396e+01 Constr. rmsd 2.94797e-06 DD step 8003999 vol min/aver 0.312 load imb.: force 11.4% pme mesh/force 1.108 Step Time 8004000 16008.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54688e+03 2.42961e+04 1.79735e+04 1.69528e+02 3.39700e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63839e+04 -2.16088e+03 -2.59242e+05 6.40694e+02 -1.43996e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55801e+04 -8.84155e+04 2.15703e+05 2.97497e+02 -1.81496e+02 Constr. rmsd 2.90612e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8004999 vol min/aver 0.291! load imb.: force 8.7% pme mesh/force 1.083 Step Time 8005000 16010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43117e+03 2.48496e+04 1.80652e+04 1.77784e+02 3.39989e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60838e+04 -1.89724e+03 -2.59851e+05 6.76635e+02 -1.44065e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52958e+04 -8.87687e+04 2.15730e+05 2.95975e+02 2.75943e+01 Constr. rmsd 2.97156e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8005999 vol min/aver 0.296! load imb.: force 9.2% pme mesh/force 1.081 Step Time 8006000 16012.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55352e+03 2.45053e+04 1.80468e+04 1.91631e+02 3.35846e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61774e+04 -2.65335e+03 -2.57852e+05 6.56110e+02 -1.43016e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54883e+04 -8.75280e+04 2.15783e+05 2.97005e+02 -3.25224e+02 Constr. rmsd 3.06275e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8006999 vol min/aver 0.319! load imb.: force 10.3% pme mesh/force 1.084 Step Time 8007000 16014.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37241e+03 2.43118e+04 1.81054e+04 2.02790e+02 3.47392e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62809e+04 -2.78718e+03 -2.58757e+05 6.02814e+02 -1.44194e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52301e+04 -8.89639e+04 2.15724e+05 2.95623e+02 -7.60302e+01 Constr. rmsd 3.03677e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8007999 vol min/aver 0.313! load imb.: force 8.8% pme mesh/force 1.084 Step Time 8008000 16016.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61026e+03 2.44557e+04 1.80959e+04 1.63155e+02 3.55684e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63829e+04 -2.84074e+03 -2.58299e+05 5.79165e+02 -1.43296e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54228e+04 -8.78727e+04 2.15860e+05 2.96655e+02 4.22344e+02 Constr. rmsd 3.05763e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8008999 vol min/aver 0.307! load imb.: force 9.2% pme mesh/force 1.118 Step Time 8009000 16018.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50743e+03 2.45114e+04 1.78981e+04 1.68632e+02 3.32033e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61785e+04 -1.95000e+03 -2.59447e+05 6.35340e+02 -1.44177e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54703e+04 -8.87069e+04 2.15904e+05 2.96909e+02 -6.41865e+02 Constr. rmsd 3.05848e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8009999 vol min/aver 0.298! load imb.: force 10.7% pme mesh/force 1.082 Step Time 8010000 16020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42511e+03 2.41424e+04 1.80352e+04 1.66973e+02 3.33497e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59516e+04 -2.20375e+03 -2.59142e+05 6.69102e+02 -1.44621e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46093e+04 -9.00115e+04 2.16002e+05 2.92300e+02 4.92058e+01 Constr. rmsd 2.98481e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8010999 vol min/aver 0.296! load imb.: force 10.3% pme mesh/force 1.082 Step Time 8011000 16022.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.75977e+03 2.44945e+04 1.79982e+04 1.76626e+02 3.39915e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63139e+04 -1.92063e+03 -2.59607e+05 5.88327e+02 -1.43797e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60631e+04 -8.77338e+04 2.16154e+05 3.00082e+02 2.96356e+00 Constr. rmsd 3.01600e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8011999 vol min/aver 0.295! load imb.: force 11.5% pme mesh/force 1.070 Step Time 8012000 16024.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44335e+03 2.38041e+04 1.80496e+04 1.82711e+02 3.52287e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63812e+04 -2.48084e+03 -2.59377e+05 5.96339e+02 -1.44878e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55158e+04 -8.93620e+04 2.16123e+05 2.97152e+02 4.65465e+02 Constr. rmsd 3.07509e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 8012999 vol min/aver 0.303! load imb.: force 11.2% pme mesh/force 1.085 Step Time 8013000 16026.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30131e+03 2.41693e+04 1.79880e+04 2.12843e+02 3.43836e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61881e+04 -2.39874e+03 -2.59598e+05 6.10066e+02 -1.45089e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53991e+04 -8.96902e+04 2.16275e+05 2.96528e+02 -3.46323e+02 Constr. rmsd 3.10250e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8013999 vol min/aver 0.294! load imb.: force 10.0% pme mesh/force 1.125 Step Time 8014000 16028.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46681e+03 2.44489e+04 1.79431e+04 1.97952e+02 3.40900e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64086e+04 -2.43803e+03 -2.59721e+05 6.58568e+02 -1.44626e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55328e+04 -8.90937e+04 2.16229e+05 2.97243e+02 -2.15822e+01 Constr. rmsd 3.04433e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8014999 vol min/aver 0.285! load imb.: force 10.8% pme mesh/force 1.131 Step Time 8015000 16030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49063e+03 2.43109e+04 1.80114e+04 2.22751e+02 3.43261e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62056e+04 -2.32336e+03 -2.59171e+05 6.20207e+02 -1.44201e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51989e+04 -8.90019e+04 2.16149e+05 2.95456e+02 9.78858e+01 Constr. rmsd 3.12978e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8015999 vol min/aver 0.278! load imb.: force 9.9% pme mesh/force 1.180 Step Time 8016000 16032.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42209e+03 2.46419e+04 1.80899e+04 1.90338e+02 3.45530e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60812e+04 -1.54964e+03 -2.59735e+05 5.89513e+02 -1.43814e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48737e+04 -8.89407e+04 2.16169e+05 2.93716e+02 3.00022e+02 Constr. rmsd 2.85834e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8016999 vol min/aver 0.272! load imb.: force 11.5% pme mesh/force 1.145 Step Time 8017000 16034.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54960e+03 2.40803e+04 1.79963e+04 1.88975e+02 3.37874e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62592e+04 -2.33406e+03 -2.59746e+05 6.32338e+02 -1.44995e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47819e+04 -9.02127e+04 2.16207e+05 2.93224e+02 -4.98747e+02 Constr. rmsd 3.05582e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8017999 vol min/aver 0.302! load imb.: force 10.2% pme mesh/force 1.146 Step Time 8018000 16036.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51818e+03 2.40784e+04 1.79489e+04 1.97364e+02 3.45745e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63918e+04 -2.19431e+03 -2.59740e+05 6.47152e+02 -1.44695e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47356e+04 -8.99599e+04 2.16382e+05 2.92976e+02 1.79727e+02 Constr. rmsd 2.98662e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8018999 vol min/aver 0.311! load imb.: force 21.6% pme mesh/force 1.019 Step Time 8019000 16038.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25914e+03 2.46049e+04 1.80635e+04 2.08082e+02 3.49886e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64401e+04 -2.99747e+03 -2.58381e+05 6.13478e+02 -1.43691e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55741e+04 -8.81168e+04 2.16381e+05 2.97464e+02 9.55449e+01 Constr. rmsd 2.98552e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8019999 vol min/aver 0.285! load imb.: force 7.5% pme mesh/force 1.107 Step Time 8020000 16040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57557e+03 2.42415e+04 1.77857e+04 1.70808e+02 3.38194e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63065e+04 -1.96339e+03 -2.59790e+05 6.32834e+02 -1.44659e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47913e+04 -8.98674e+04 2.16456e+05 2.93275e+02 -3.45864e+02 Constr. rmsd 2.96552e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8020999 vol min/aver 0.283! load imb.: force 9.4% pme mesh/force 1.104 Step Time 8021000 16042.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50494e+03 2.39449e+04 1.78810e+04 1.79957e+02 3.52460e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65230e+04 -2.79176e+03 -2.59650e+05 6.17278e+02 -1.45266e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51213e+04 -9.01449e+04 2.16562e+05 2.95041e+02 -1.74463e+02 Constr. rmsd 3.08426e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8021999 vol min/aver 0.276! load imb.: force 8.3% pme mesh/force 1.102 Step Time 8022000 16044.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45740e+03 2.40039e+04 1.79261e+04 1.89887e+02 3.37849e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63977e+04 -2.02121e+03 -2.60260e+05 6.11924e+02 -1.45316e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51846e+04 -9.01313e+04 2.16609e+05 2.95379e+02 -3.68352e+02 Constr. rmsd 3.08043e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8022999 vol min/aver 0.283! load imb.: force 13.3% pme mesh/force 1.085 Step Time 8023000 16046.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40810e+03 2.40064e+04 1.79760e+04 1.29299e+02 3.44908e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64483e+04 -2.70648e+03 -2.59219e+05 5.77299e+02 -1.44931e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46193e+04 -9.03121e+04 2.16514e+05 2.92354e+02 3.67477e+02 Constr. rmsd 2.95162e-06 DD step 8023999 vol min/aver 0.260 load imb.: force 10.5% pme mesh/force 1.107 Step Time 8024000 16048.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55941e+03 2.41725e+04 1.79589e+04 2.07875e+02 3.43693e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64040e+04 -2.07833e+03 -2.60349e+05 6.02451e+02 -1.45085e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49325e+04 -9.01528e+04 2.16604e+05 2.94030e+02 2.64892e+02 Constr. rmsd 2.95493e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8024999 vol min/aver 0.272! load imb.: force 10.4% pme mesh/force 1.119 Step Time 8025000 16050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41135e+03 2.41720e+04 1.80210e+04 2.06322e+02 3.38745e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61011e+04 -2.37545e+03 -2.59649e+05 6.50640e+02 -1.45075e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56595e+04 -8.94151e+04 2.16559e+05 2.97921e+02 -5.22963e+02 Constr. rmsd 2.99888e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8025999 vol min/aver 0.280! load imb.: force 9.7% pme mesh/force 1.136 Step Time 8026000 16052.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40821e+03 2.42769e+04 1.79914e+04 1.83631e+02 3.39317e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63145e+04 -2.67301e+03 -2.58950e+05 6.26100e+02 -1.44429e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53934e+04 -8.90352e+04 2.16659e+05 2.96497e+02 1.10972e+02 Constr. rmsd 3.21279e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 8026999 vol min/aver 0.283! load imb.: force 11.1% pme mesh/force 1.131 Step Time 8027000 16054.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45164e+03 2.44717e+04 1.77532e+04 1.86792e+02 3.31597e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63010e+04 -1.85260e+03 -2.59994e+05 5.99010e+02 -1.44767e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61059e+04 -8.86615e+04 2.16673e+05 3.00311e+02 2.33404e+02 Constr. rmsd 3.17114e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8027999 vol min/aver 0.273! load imb.: force 9.3% pme mesh/force 1.151 Step Time 8028000 16056.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45382e+03 2.44372e+04 1.81213e+04 1.60100e+02 3.50680e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62028e+04 -2.04532e+03 -2.59597e+05 5.90974e+02 -1.44170e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55409e+04 -8.86288e+04 2.16761e+05 2.97287e+02 4.23805e+02 Constr. rmsd 3.14043e-06 DD step 8028999 vol min/aver 0.275 load imb.: force 14.7% pme mesh/force 1.090 Step Time 8029000 16058.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33675e+03 2.44805e+04 1.80623e+04 2.15808e+02 3.57507e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63180e+04 -1.85009e+03 -2.59412e+05 6.18092e+02 -1.43656e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51423e+04 -8.85135e+04 2.16734e+05 2.95153e+02 4.14371e+02 Constr. rmsd 3.09485e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8029999 vol min/aver 0.279! load imb.: force 10.9% pme mesh/force 1.083 Step Time 8030000 16060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56599e+03 2.46750e+04 1.78981e+04 2.20150e+02 3.40709e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61626e+04 -1.80028e+03 -2.59930e+05 5.88073e+02 -1.44213e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50311e+04 -8.91823e+04 2.16698e+05 2.94558e+02 2.39366e+02 Constr. rmsd 2.99479e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8030999 vol min/aver 0.297! load imb.: force 8.8% pme mesh/force 1.152 Step Time 8031000 16062.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63243e+03 2.46392e+04 1.79717e+04 1.91004e+02 3.45025e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62990e+04 -2.73862e+03 -2.58614e+05 6.73955e+02 -1.43495e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53748e+04 -8.81200e+04 2.16912e+05 2.96398e+02 1.44202e+02 Constr. rmsd 2.98227e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8031999 vol min/aver 0.314! load imb.: force 8.9% pme mesh/force 1.162 Step Time 8032000 16064.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41063e+03 2.41758e+04 1.79730e+04 1.86576e+02 3.42119e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64094e+04 -2.26912e+03 -2.59576e+05 6.12220e+02 -1.44656e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51567e+04 -8.94997e+04 2.16864e+05 2.95230e+02 3.90550e+02 Constr. rmsd 2.94309e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8032999 vol min/aver 0.323! load imb.: force 11.8% pme mesh/force 1.139 Step Time 8033000 16066.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32463e+03 2.46746e+04 1.79950e+04 1.65538e+02 3.44804e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61513e+04 -1.72903e+03 -2.60544e+05 6.62444e+02 -1.44852e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52911e+04 -8.95607e+04 2.17134e+05 2.95950e+02 2.31446e+01 Constr. rmsd 2.88183e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8033999 vol min/aver 0.287! load imb.: force 9.5% pme mesh/force 1.101 Step Time 8034000 16068.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56170e+03 2.44952e+04 1.80240e+04 2.03241e+02 3.47916e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62606e+04 -1.85922e+03 -2.59799e+05 5.95784e+02 -1.44039e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59682e+04 -8.80704e+04 2.17060e+05 2.99574e+02 5.35111e+02 Constr. rmsd 2.98101e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8034999 vol min/aver 0.318! load imb.: force 7.8% pme mesh/force 1.125 Step Time 8035000 16070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36849e+03 2.44211e+04 1.79623e+04 1.80314e+02 3.36429e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62678e+04 -2.25221e+03 -2.59145e+05 5.94510e+02 -1.44238e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56014e+04 -8.86369e+04 2.16956e+05 2.97610e+02 -2.62175e+02 Constr. rmsd 3.13794e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8035999 vol min/aver 0.329! load imb.: force 8.6% pme mesh/force 1.136 Step Time 8036000 16072.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49546e+03 2.42926e+04 1.79773e+04 1.51411e+02 3.41594e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62509e+04 -2.53094e+03 -2.59064e+05 6.27019e+02 -1.44384e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47617e+04 -8.96223e+04 2.17052e+05 2.93116e+02 -9.36914e+01 Constr. rmsd 2.89360e-06 DD step 8036999 vol min/aver 0.307 load imb.: force 9.4% pme mesh/force 1.078 Step Time 8037000 16074.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44425e+03 2.43156e+04 1.78756e+04 2.09091e+02 3.42721e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64141e+04 -1.82499e+03 -2.60403e+05 6.26206e+02 -1.44916e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50320e+04 -8.98843e+04 2.17113e+05 2.94563e+02 6.72917e+01 Constr. rmsd 2.94688e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8037999 vol min/aver 0.303! load imb.: force 8.5% pme mesh/force 1.116 Step Time 8038000 16076.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38145e+03 2.40554e+04 1.79251e+04 1.96588e+02 3.48583e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62002e+04 -2.22319e+03 -2.59362e+05 6.66379e+02 -1.44674e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54318e+04 -8.92423e+04 2.17126e+05 2.96703e+02 8.86866e+02 Constr. rmsd 3.08337e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8038999 vol min/aver 0.315! load imb.: force 9.7% pme mesh/force 1.079 Step Time 8039000 16078.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43002e+03 2.44569e+04 1.81356e+04 2.21163e+02 3.45773e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61231e+04 -2.76610e+03 -2.58839e+05 6.73067e+02 -1.44107e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45114e+04 -8.95956e+04 2.17209e+05 2.91776e+02 3.30165e+01 Constr. rmsd 2.90831e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8039999 vol min/aver 0.325! load imb.: force 13.1% pme mesh/force 1.086 Step Time 8040000 16080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45977e+03 2.43537e+04 1.80167e+04 1.77921e+02 3.37423e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61081e+04 -2.22718e+03 -2.59352e+05 6.28856e+02 -1.44460e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53957e+04 -8.90640e+04 2.17021e+05 2.96510e+02 -1.61431e+02 Constr. rmsd 3.02444e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 8040999 vol min/aver 0.349! load imb.: force 10.3% pme mesh/force 1.094 Step Time 8041000 16082.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51430e+03 2.45269e+04 1.79607e+04 1.52851e+02 3.39367e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59269e+04 -2.62499e+03 -2.58540e+05 6.11652e+02 -1.44078e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51859e+04 -8.88922e+04 2.17008e+05 2.95387e+02 -4.12220e+02 Constr. rmsd 2.96532e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8041999 vol min/aver 0.343! load imb.: force 11.8% pme mesh/force 1.091 Step Time 8042000 16084.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41887e+03 2.47907e+04 1.81047e+04 2.07303e+02 3.39149e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62507e+04 -2.63095e+03 -2.58598e+05 6.04681e+02 -1.43461e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59322e+04 -8.75285e+04 2.17075e+05 2.99382e+02 -1.37661e+02 Constr. rmsd 2.99460e-06 DD step 8042999 vol min/aver 0.340 load imb.: force 7.3% pme mesh/force 1.125 Step Time 8043000 16086.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60235e+03 2.45136e+04 1.80498e+04 2.10478e+02 3.42039e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60471e+04 -1.94493e+03 -2.59587e+05 6.02152e+02 -1.44086e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55194e+04 -8.85670e+04 2.17100e+05 2.97172e+02 -2.42113e+02 Constr. rmsd 3.04426e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8043999 vol min/aver 0.345! load imb.: force 17.5% pme mesh/force 1.070 Step Time 8044000 16088.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51296e+03 2.40827e+04 1.79457e+04 1.77563e+02 3.40169e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62810e+04 -2.16755e+03 -2.59568e+05 6.29225e+02 -1.44705e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54599e+04 -8.92453e+04 2.17176e+05 2.96853e+02 -1.57837e+02 Constr. rmsd 2.90106e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8044999 vol min/aver 0.353! load imb.: force 11.7% pme mesh/force 1.107 Step Time 8045000 16090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52231e+03 2.44681e+04 1.80972e+04 2.10694e+02 3.40086e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60162e+04 -2.62852e+03 -2.58531e+05 6.22502e+02 -1.43822e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53312e+04 -8.84904e+04 2.17219e+05 2.96164e+02 -5.64389e+01 Constr. rmsd 2.87771e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8045999 vol min/aver 0.349! load imb.: force 9.5% pme mesh/force 1.148 Step Time 8046000 16092.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49169e+03 2.46608e+04 1.80010e+04 1.76940e+02 3.44262e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60056e+04 -2.62477e+03 -2.58621e+05 5.90773e+02 -1.43876e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51732e+04 -8.87032e+04 2.17379e+05 2.95319e+02 1.98135e+02 Constr. rmsd 2.95221e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8046999 vol min/aver 0.341! load imb.: force 9.3% pme mesh/force 1.106 Step Time 8047000 16094.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49103e+03 2.42359e+04 1.81647e+04 2.28180e+02 3.45328e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60052e+04 -1.63014e+03 -2.60032e+05 6.56389e+02 -1.44427e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44772e+04 -8.99500e+04 2.17330e+05 2.91593e+02 -3.53533e+01 Constr. rmsd 3.06437e-06 DD step 8047999 vol min/aver 0.351 load imb.: force 11.6% pme mesh/force 1.100 Step Time 8048000 16096.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43791e+03 2.44078e+04 1.79670e+04 1.74354e+02 3.49190e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59483e+04 -3.22068e+03 -2.57836e+05 6.22902e+02 -1.44006e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53460e+04 -8.86604e+04 2.17426e+05 2.96244e+02 1.79610e+02 Constr. rmsd 3.11505e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 8048999 vol min/aver 0.335! load imb.: force 11.6% pme mesh/force 1.131 Step Time 8049000 16098.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51096e+03 2.41688e+04 1.81375e+04 1.92902e+02 3.39141e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62255e+04 -1.93363e+03 -2.59351e+05 5.96531e+02 -1.44061e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50701e+04 -8.89912e+04 2.17361e+05 2.94767e+02 2.05142e+01 Constr. rmsd 3.09059e-06 DD step 8049999 vol min/aver 0.340 load imb.: force 12.1% pme mesh/force 1.109 Step Time 8050000 16100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36572e+03 2.39553e+04 1.81403e+04 1.88050e+02 3.54740e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62624e+04 -1.97149e+03 -2.59445e+05 6.09213e+02 -1.44348e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46237e+04 -8.97240e+04 2.17317e+05 2.92378e+02 2.42498e+02 Constr. rmsd 2.85914e-06 DD step 8050999 vol min/aver 0.315 load imb.: force 13.0% pme mesh/force 1.150 Step Time 8051000 16102.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51306e+03 2.43521e+04 1.80196e+04 1.63263e+02 3.38377e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62202e+04 -2.24730e+03 -2.59077e+05 5.80430e+02 -1.44092e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56633e+04 -8.84283e+04 2.17477e+05 2.97942e+02 -1.43363e+01 Constr. rmsd 3.12713e-06 DD step 8051999 vol min/aver 0.310 load imb.: force 10.5% pme mesh/force 1.120 Step Time 8052000 16104.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29057e+03 2.44247e+04 1.80444e+04 2.12750e+02 3.45771e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62230e+04 -2.56309e+03 -2.58835e+05 6.20287e+02 -1.44124e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50197e+04 -8.91047e+04 2.17652e+05 2.94497e+02 4.20923e+02 Constr. rmsd 2.94908e-06 DD step 8052999 vol min/aver 0.303 load imb.: force 11.1% pme mesh/force 1.109 Step Time 8053000 16106.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52087e+03 2.43682e+04 1.78820e+04 1.91587e+02 3.51880e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60936e+04 -2.14453e+03 -2.59666e+05 6.49352e+02 -1.44586e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53755e+04 -8.92101e+04 2.17562e+05 2.96402e+02 -9.96420e+01 Constr. rmsd 3.01051e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8053999 vol min/aver 0.314! load imb.: force 8.4% pme mesh/force 1.174 Step Time 8054000 16108.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49878e+03 2.37735e+04 1.81349e+04 1.60563e+02 3.42268e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62545e+04 -2.43007e+03 -2.59456e+05 6.14561e+02 -1.45026e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51682e+04 -8.98580e+04 2.17794e+05 2.95292e+02 2.03204e+02 Constr. rmsd 2.95500e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8054999 vol min/aver 0.328! load imb.: force 8.0% pme mesh/force 1.179 Step Time 8055000 16110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50517e+03 2.41616e+04 1.80087e+04 1.82549e+02 3.43341e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60664e+04 -2.56249e+03 -2.59574e+05 6.08403e+02 -1.45170e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52819e+04 -8.98879e+04 2.17808e+05 2.95900e+02 1.11547e+01 Constr. rmsd 2.92240e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8055999 vol min/aver 0.325! load imb.: force 10.9% pme mesh/force 1.186 Step Time 8056000 16112.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63213e+03 2.46290e+04 1.80454e+04 1.91037e+02 3.41671e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61232e+04 -2.30740e+03 -2.59013e+05 6.25125e+02 -1.43658e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56996e+04 -8.79584e+04 2.17865e+05 2.98136e+02 -9.55766e+01 Constr. rmsd 3.05377e-06 DD step 8056999 vol min/aver 0.338 load imb.: force 10.6% pme mesh/force 1.220 Step Time 8057000 16114.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40117e+03 2.47058e+04 1.80175e+04 2.36061e+02 3.40475e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62120e+04 -2.39096e+03 -2.58860e+05 6.13649e+02 -1.43660e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56279e+04 -8.80324e+04 2.17950e+05 2.97753e+02 -4.90425e+01 Constr. rmsd 3.00409e-06 DD step 8057999 vol min/aver 0.334 load imb.: force 8.9% pme mesh/force 1.200 Step Time 8058000 16116.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61470e+03 2.42021e+04 1.80806e+04 1.73713e+02 3.38447e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63529e+04 -2.11473e+03 -2.59096e+05 6.24477e+02 -1.43778e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52434e+04 -8.85347e+04 2.17769e+05 2.95694e+02 1.62601e+01 Constr. rmsd 3.08698e-06 DD step 8058999 vol min/aver 0.323 load imb.: force 7.5% pme mesh/force 1.165 Step Time 8059000 16118.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52374e+03 2.43856e+04 1.80267e+04 1.68088e+02 3.41077e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62269e+04 -2.63329e+03 -2.58640e+05 6.26120e+02 -1.43905e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51325e+04 -8.87728e+04 2.17975e+05 2.95101e+02 -1.98340e+02 Constr. rmsd 3.10082e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 8059999 vol min/aver 0.339! load imb.: force 12.2% pme mesh/force 1.118 Step Time 8060000 16120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51133e+03 2.44777e+04 1.80638e+04 2.12690e+02 3.46166e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63412e+04 -2.40505e+03 -2.58941e+05 6.13406e+02 -1.43664e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57973e+04 -8.78670e+04 2.18041e+05 2.98659e+02 2.73354e+02 Constr. rmsd 3.12317e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 8060999 vol min/aver 0.336! load imb.: force 7.9% pme mesh/force 1.184 Step Time 8061000 16122.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46235e+03 2.44112e+04 1.82755e+04 1.67413e+02 3.47615e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63354e+04 -2.74448e+03 -2.58639e+05 6.29791e+02 -1.43626e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63999e+04 -8.72260e+04 2.18170e+05 3.01885e+02 3.10322e+02 Constr. rmsd 3.22204e-06 DD step 8061999 vol min/aver 0.322 load imb.: force 12.6% pme mesh/force 1.114 Step Time 8062000 16124.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26720e+03 2.42131e+04 1.78937e+04 1.67272e+02 3.44660e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62646e+04 -2.38458e+03 -2.59572e+05 6.30623e+02 -1.45074e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57030e+04 -8.93706e+04 2.18139e+05 2.98155e+02 3.76997e+02 Constr. rmsd 3.25290e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 8062999 vol min/aver 0.326! load imb.: force 10.8% pme mesh/force 1.126 Step Time 8063000 16126.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43768e+03 2.41857e+04 1.80800e+04 1.56067e+02 3.53050e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65726e+04 -2.64485e+03 -2.59615e+05 6.25204e+02 -1.44672e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48610e+04 -8.98114e+04 2.18243e+05 2.93648e+02 1.07852e+02 Constr. rmsd 2.99705e-06 DD step 8063999 vol min/aver 0.304 load imb.: force 13.7% pme mesh/force 1.089 Step Time 8064000 16128.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51530e+03 2.41696e+04 1.79398e+04 1.69376e+02 3.55186e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.68763e+04 -1.61535e+03 -2.61069e+05 6.00022e+02 -1.44862e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47695e+04 -9.00928e+04 2.18282e+05 2.93158e+02 4.99253e+01 Constr. rmsd 2.94324e-06 DD step 8064999 vol min/aver 0.317 load imb.: force 7.2% pme mesh/force 1.182 Step Time 8065000 16130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39282e+03 2.43875e+04 1.78816e+04 1.89537e+02 3.43172e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62850e+04 -2.12297e+03 -2.59922e+05 6.18554e+02 -1.44858e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54556e+04 -8.94023e+04 2.18305e+05 2.96830e+02 -5.73255e+01 Constr. rmsd 2.93557e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8065999 vol min/aver 0.334! load imb.: force 9.2% pme mesh/force 1.115 Step Time 8066000 16132.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43613e+03 2.46363e+04 1.80209e+04 1.76322e+02 3.46818e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61080e+04 -2.03030e+03 -2.59578e+05 6.32122e+02 -1.44130e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49777e+04 -8.91527e+04 2.18180e+05 2.94272e+02 2.29508e+02 Constr. rmsd 2.96143e-06 DD step 8066999 vol min/aver 0.329 load imb.: force 11.4% pme mesh/force 1.123 Step Time 8067000 16134.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57515e+03 2.40479e+04 1.80145e+04 1.90832e+02 3.50514e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64702e+04 -2.36247e+03 -2.59449e+05 5.87345e+02 -1.44420e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63312e+04 -8.80893e+04 2.18138e+05 3.01517e+02 1.09238e+02 Constr. rmsd 3.15784e-06 DD step 8067999 vol min/aver 0.342 load imb.: force 10.4% pme mesh/force 1.109 Step Time 8068000 16136.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71613e+03 2.47771e+04 1.79157e+04 2.08686e+02 3.36158e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60948e+04 -1.51034e+03 -2.59569e+05 5.95358e+02 -1.43410e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54961e+04 -8.79140e+04 2.18297e+05 2.97047e+02 2.71848e+02 Constr. rmsd 2.97219e-06 DD step 8068999 vol min/aver 0.320 load imb.: force 10.4% pme mesh/force 1.133 Step Time 8069000 16138.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53081e+03 2.44130e+04 1.80105e+04 1.98882e+02 3.44374e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63804e+04 -2.49009e+03 -2.59020e+05 6.28082e+02 -1.43905e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58504e+04 -8.80547e+04 2.18368e+05 2.98943e+02 1.24670e+02 Constr. rmsd 2.97325e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8069999 vol min/aver 0.329! load imb.: force 9.2% pme mesh/force 1.115 Step Time 8070000 16140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55860e+03 2.45523e+04 1.80384e+04 1.86979e+02 3.49659e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61395e+04 -2.12613e+03 -2.58928e+05 6.07581e+02 -1.43475e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54019e+04 -8.80728e+04 2.18389e+05 2.96543e+02 1.65532e+02 Constr. rmsd 3.03594e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8070999 vol min/aver 0.327! load imb.: force 9.7% pme mesh/force 1.140 Step Time 8071000 16142.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36406e+03 2.43751e+04 1.80574e+04 1.84325e+02 3.43840e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60328e+04 -1.99844e+03 -2.59312e+05 6.86443e+02 -1.44172e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53594e+04 -8.88122e+04 2.18325e+05 2.96315e+02 1.88843e+02 Constr. rmsd 3.09122e-06 DD step 8071999 vol min/aver 0.328 load imb.: force 22.8% pme mesh/force 1.055 Step Time 8072000 16144.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56185e+03 2.45210e+04 1.80074e+04 2.30817e+02 3.52501e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61716e+04 -1.62515e+03 -2.59782e+05 6.40016e+02 -1.43749e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57153e+04 -8.80341e+04 2.18454e+05 2.98220e+02 6.71850e+02 Constr. rmsd 3.04897e-06 DD step 8072999 vol min/aver 0.322 load imb.: force 10.6% pme mesh/force 1.175 Step Time 8073000 16146.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.74928e+03 2.41327e+04 1.79075e+04 1.55759e+02 3.54563e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61319e+04 -2.01059e+03 -2.59591e+05 6.27391e+02 -1.44352e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58144e+04 -8.85375e+04 2.18380e+05 2.98751e+02 -1.28259e+02 Constr. rmsd 3.16124e-06 DD step 8073999 vol min/aver 0.326 load imb.: force 12.0% pme mesh/force 1.127 Step Time 8074000 16148.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37859e+03 2.46599e+04 1.80187e+04 1.69377e+02 3.44419e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60784e+04 -2.54053e+03 -2.58908e+05 6.49057e+02 -1.44050e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50749e+04 -8.89754e+04 2.18460e+05 2.94793e+02 1.95825e+02 Constr. rmsd 3.04046e-06 DD step 8074999 vol min/aver 0.315 load imb.: force 10.4% pme mesh/force 1.137 Step Time 8075000 16150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53591e+03 2.40333e+04 1.81484e+04 1.79407e+02 3.50759e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60772e+04 -2.89927e+03 -2.58932e+05 6.26954e+02 -1.44723e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45638e+04 -9.01590e+04 2.18645e+05 2.92057e+02 -1.83420e+02 Constr. rmsd 3.01619e-06 DD step 8075999 vol min/aver 0.323 load imb.: force 11.2% pme mesh/force 1.144 Step Time 8076000 16152.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53768e+03 2.45223e+04 1.81287e+04 2.03962e+02 3.48502e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61377e+04 -2.04309e+03 -2.59517e+05 6.41987e+02 -1.43903e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54213e+04 -8.84815e+04 2.18611e+05 2.96647e+02 3.60017e+02 Constr. rmsd 2.96565e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8076999 vol min/aver 0.329! load imb.: force 9.5% pme mesh/force 1.136 Step Time 8077000 16154.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42543e+03 2.45919e+04 1.78670e+04 1.46354e+02 3.35182e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59539e+04 -2.19454e+03 -2.59380e+05 6.76454e+02 -1.44561e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47129e+04 -8.98484e+04 2.18695e+05 2.92855e+02 4.43487e+01 Constr. rmsd 2.92212e-06 DD step 8077999 vol min/aver 0.331 load imb.: force 9.1% pme mesh/force 1.110 Step Time 8078000 16156.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35756e+03 2.41419e+04 1.78421e+04 1.70303e+02 3.49880e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60310e+04 -3.25702e+03 -2.58082e+05 6.43731e+02 -1.44653e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49786e+04 -8.96745e+04 2.18652e+05 2.94277e+02 -3.05976e+02 Constr. rmsd 2.97764e-06 DD step 8078999 vol min/aver 0.321 load imb.: force 9.3% pme mesh/force 1.131 Step Time 8079000 16158.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41633e+03 2.43116e+04 1.79507e+04 1.38196e+02 3.38221e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61871e+04 -2.16120e+03 -2.59612e+05 6.64058e+02 -1.44723e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55628e+04 -8.91605e+04 2.18887e+05 2.97404e+02 1.83849e+02 Constr. rmsd 2.99879e-06 DD step 8079999 vol min/aver 0.333 load imb.: force 13.1% pme mesh/force 1.120 Step Time 8080000 16160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43905e+03 2.43798e+04 1.79113e+04 1.64202e+02 3.45236e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61945e+04 -1.51868e+03 -2.59939e+05 6.38879e+02 -1.44277e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51913e+04 -8.90858e+04 2.18744e+05 2.95415e+02 1.59746e+02 Constr. rmsd 3.03138e-06 DD step 8080999 vol min/aver 0.349 load imb.: force 8.9% pme mesh/force 1.136 Step Time 8081000 16162.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56225e+03 2.39609e+04 1.81606e+04 2.12508e+02 3.38505e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60295e+04 -2.12348e+03 -2.59154e+05 6.47475e+02 -1.44320e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52333e+04 -8.90864e+04 2.18736e+05 2.95640e+02 -2.24515e+02 Constr. rmsd 3.04611e-06 DD step 8081999 vol min/aver 0.349 load imb.: force 12.7% pme mesh/force 1.113 Step Time 8082000 16164.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64051e+03 2.44718e+04 1.80760e+04 1.61608e+02 3.58783e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60437e+04 -2.70994e+03 -2.58914e+05 5.82067e+02 -1.44060e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54905e+04 -8.85695e+04 2.18937e+05 2.97017e+02 2.59086e+02 Constr. rmsd 2.89409e-06 DD step 8082999 vol min/aver 0.342 load imb.: force 11.2% pme mesh/force 1.136 Step Time 8083000 16166.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54267e+03 2.38763e+04 1.81940e+04 1.86288e+02 3.54715e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60199e+04 -2.42901e+03 -2.58539e+05 6.58082e+02 -1.43944e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53180e+04 -8.86256e+04 2.18766e+05 2.96094e+02 7.24597e+01 Constr. rmsd 3.15083e-06 DD step 8083999 vol min/aver 0.342 load imb.: force 12.6% pme mesh/force 1.121 Step Time 8084000 16168.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55954e+03 2.41314e+04 1.80455e+04 1.75603e+02 3.46125e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60042e+04 -2.56235e+03 -2.58619e+05 6.60074e+02 -1.44144e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49044e+04 -8.92397e+04 2.18872e+05 2.93880e+02 -1.95141e+01 Constr. rmsd 3.12246e-06 DD step 8084999 vol min/aver 0.338 load imb.: force 16.3% pme mesh/force 1.069 Step Time 8085000 16170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52504e+03 2.43884e+04 1.79744e+04 2.16888e+02 3.49559e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60287e+04 -2.31269e+03 -2.59469e+05 6.57622e+02 -1.44495e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55370e+04 -8.89583e+04 2.18984e+05 2.97266e+02 5.92721e+01 Constr. rmsd 2.98792e-06 DD step 8085999 vol min/aver 0.358 load imb.: force 9.2% pme mesh/force 1.104 Step Time 8086000 16172.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57766e+03 2.42681e+04 1.80999e+04 1.77823e+02 3.50311e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59086e+04 -2.06594e+03 -2.59638e+05 6.69487e+02 -1.44499e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47458e+04 -8.97530e+04 2.19009e+05 2.93031e+02 -2.13099e+02 Constr. rmsd 2.98406e-06 DD step 8086999 vol min/aver 0.349 load imb.: force 10.0% pme mesh/force 1.107 Step Time 8087000 16174.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34059e+03 2.38980e+04 1.80487e+04 1.69962e+02 3.47178e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59823e+04 -2.27961e+03 -2.59369e+05 6.46936e+02 -1.45090e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44249e+04 -9.06653e+04 2.19202e+05 2.91314e+02 1.73683e+02 Constr. rmsd 3.05411e-06 DD step 8087999 vol min/aver 0.346 load imb.: force 15.0% pme mesh/force 1.108 Step Time 8088000 16176.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44245e+03 2.39863e+04 1.79368e+04 2.21026e+02 3.49854e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60366e+04 -2.42448e+03 -2.59494e+05 6.17955e+02 -1.45179e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55888e+04 -8.95899e+04 2.19168e+05 2.97543e+02 -3.47164e+02 Constr. rmsd 2.97651e-06 DD step 8088999 vol min/aver 0.329 load imb.: force 8.4% pme mesh/force 1.119 Step Time 8089000 16178.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34391e+03 2.40045e+04 1.81599e+04 1.99600e+02 3.54042e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58721e+04 -2.48522e+03 -2.58883e+05 6.39768e+02 -1.44608e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49386e+04 -8.96692e+04 2.19110e+05 2.94063e+02 -1.66251e+02 Constr. rmsd 3.08028e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 8089999 vol min/aver 0.338! load imb.: force 12.0% pme mesh/force 1.105 Step Time 8090000 16180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41790e+03 2.44258e+04 1.81480e+04 1.78612e+02 3.57758e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59497e+04 -2.12183e+03 -2.59509e+05 5.94182e+02 -1.44339e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51851e+04 -8.91537e+04 2.19234e+05 2.95383e+02 3.74752e+02 Constr. rmsd 2.88925e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8090999 vol min/aver 0.328! load imb.: force 11.6% pme mesh/force 1.104 Step Time 8091000 16182.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35945e+03 2.44959e+04 1.80193e+04 1.92632e+02 3.47965e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59351e+04 -2.81791e+03 -2.58728e+05 6.53641e+02 -1.44410e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60087e+04 -8.84012e+04 2.19177e+05 2.99791e+02 -2.98726e+02 Constr. rmsd 3.08751e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8091999 vol min/aver 0.321! load imb.: force 12.9% pme mesh/force 1.108 Step Time 8092000 16184.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31729e+03 2.38335e+04 1.81665e+04 1.91080e+02 3.39992e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57691e+04 -1.87263e+03 -2.60071e+05 6.47454e+02 -1.45619e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51143e+04 -9.05044e+04 2.19168e+05 2.95004e+02 -3.33763e+01 Constr. rmsd 3.03942e-06 DD step 8092999 vol min/aver 0.318 load imb.: force 8.2% pme mesh/force 1.096 Step Time 8093000 16186.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45895e+03 2.45263e+04 1.77527e+04 1.72406e+02 3.47108e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60497e+04 -2.49254e+03 -2.59795e+05 6.07526e+02 -1.45249e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56776e+04 -8.95710e+04 2.19253e+05 2.98019e+02 -9.24303e+01 Constr. rmsd 2.96234e-06 DD step 8093999 vol min/aver 0.340 load imb.: force 12.4% pme mesh/force 1.160 Step Time 8094000 16188.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29128e+03 2.44379e+04 1.80799e+04 1.48350e+02 3.46385e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62205e+04 -2.82078e+03 -2.58782e+05 5.83728e+02 -1.44377e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56842e+04 -8.86928e+04 2.19248e+05 2.98054e+02 -1.32270e+02 Constr. rmsd 3.03923e-06 DD step 8094999 vol min/aver 0.334 load imb.: force 11.4% pme mesh/force 1.119 Step Time 8095000 16190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50955e+03 2.42842e+04 1.79581e+04 2.00482e+02 3.57298e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61323e+04 -2.60279e+03 -2.59119e+05 6.41669e+02 -1.44422e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48238e+04 -8.95983e+04 2.19441e+05 2.93449e+02 -5.57870e+01 Constr. rmsd 2.94157e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8095999 vol min/aver 0.332! load imb.: force 14.2% pme mesh/force 1.174 Step Time 8096000 16192.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51959e+03 2.45733e+04 1.80335e+04 1.62984e+02 3.55042e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60979e+04 -3.18493e+03 -2.58281e+05 6.36119e+02 -1.43892e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54664e+04 -8.84258e+04 2.19512e+05 2.96888e+02 3.74205e+02 Constr. rmsd 2.99012e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8096999 vol min/aver 0.340! load imb.: force 9.1% pme mesh/force 1.198 Step Time 8097000 16194.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40716e+03 2.40832e+04 1.80305e+04 1.67837e+02 3.50383e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61219e+04 -2.13282e+03 -2.59425e+05 6.43452e+02 -1.44600e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45654e+04 -9.00346e+04 2.19373e+05 2.92065e+02 3.22117e+01 Constr. rmsd 2.92398e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8097999 vol min/aver 0.319! load imb.: force 11.5% pme mesh/force 1.081 Step Time 8098000 16196.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36005e+03 2.41749e+04 1.79288e+04 2.29516e+02 3.46018e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61066e+04 -1.89354e+03 -2.60096e+05 6.34105e+02 -1.45095e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48569e+04 -9.02382e+04 2.19549e+05 2.93626e+02 4.13297e+02 Constr. rmsd 2.99204e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8098999 vol min/aver 0.324! load imb.: force 9.9% pme mesh/force 1.108 Step Time 8099000 16198.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50247e+03 2.38406e+04 1.80606e+04 2.02177e+02 3.51111e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61202e+04 -2.71949e+03 -2.59666e+05 5.89791e+02 -1.45559e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52514e+04 -9.03072e+04 2.19463e+05 2.95737e+02 -2.68934e+02 Constr. rmsd 2.95464e-06 DD step 8099999 vol min/aver 0.310 load imb.: force 13.6% pme mesh/force 1.122 Step Time 8100000 16200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44405e+03 2.41075e+04 1.79405e+04 2.01610e+02 3.49864e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62639e+04 -2.09114e+03 -2.59965e+05 5.94158e+02 -1.45006e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51326e+04 -8.98734e+04 2.19621e+05 2.95101e+02 -1.57108e+02 Constr. rmsd 3.01641e-06 DD step 8100999 vol min/aver 0.334 load imb.: force 9.7% pme mesh/force 1.180 Step Time 8101000 16202.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52776e+03 2.43714e+04 1.79512e+04 1.94079e+02 3.43867e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61427e+04 -1.99303e+03 -2.59962e+05 5.98151e+02 -1.44731e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56180e+04 -8.91135e+04 2.19637e+05 2.97700e+02 -2.66971e+02 Constr. rmsd 3.00952e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8101999 vol min/aver 0.325! load imb.: force 10.1% pme mesh/force 1.131 Step Time 8102000 16204.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65631e+03 2.45178e+04 1.79585e+04 2.12856e+02 3.42256e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61226e+04 -2.57359e+03 -2.58913e+05 5.85053e+02 -1.44011e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51270e+04 -8.88842e+04 2.19795e+05 2.95071e+02 -3.35554e+02 Constr. rmsd 2.95877e-06 DD step 8102999 vol min/aver 0.335 load imb.: force 8.9% pme mesh/force 1.158 Step Time 8103000 16206.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52186e+03 2.47227e+04 1.78852e+04 2.00014e+02 3.53481e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60865e+04 -2.41784e+03 -2.59102e+05 6.02278e+02 -1.43967e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57244e+04 -8.82423e+04 2.19736e+05 2.98269e+02 -1.87720e+02 Constr. rmsd 3.06343e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8103999 vol min/aver 0.336! load imb.: force 9.5% pme mesh/force 1.161 Step Time 8104000 16208.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52690e+03 2.45363e+04 1.80565e+04 2.13549e+02 3.43286e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59444e+04 -2.17909e+03 -2.58857e+05 6.12868e+02 -1.43713e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45309e+04 -8.91818e+04 2.19629e+05 2.91881e+02 5.71073e+01 Constr. rmsd 2.86017e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8104999 vol min/aver 0.326! load imb.: force 9.3% pme mesh/force 1.132 Step Time 8105000 16210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49797e+03 2.41891e+04 1.80317e+04 1.95264e+02 3.52544e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60670e+04 -1.95394e+03 -2.60036e+05 6.27558e+02 -1.44856e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49110e+04 -8.99448e+04 2.19727e+05 2.93915e+02 -1.40560e+02 Constr. rmsd 3.11350e-06 DD step 8105999 vol min/aver 0.325 load imb.: force 10.4% pme mesh/force 1.100 Step Time 8106000 16212.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53374e+03 2.40338e+04 1.79507e+04 2.08724e+02 3.42748e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61016e+04 -2.22026e+03 -2.59539e+05 6.37285e+02 -1.44866e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50424e+04 -8.98237e+04 2.19626e+05 2.94619e+02 -2.13201e+02 Constr. rmsd 3.00168e-06 DD step 8106999 vol min/aver 0.334 load imb.: force 8.7% pme mesh/force 1.091 Step Time 8107000 16214.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62848e+03 2.40196e+04 1.79703e+04 2.09440e+02 3.43407e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61799e+04 -1.73446e+03 -2.59828e+05 6.45410e+02 -1.44475e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53322e+04 -8.91427e+04 2.19584e+05 2.96170e+02 -4.00427e+02 Constr. rmsd 3.04001e-06 DD step 8107999 vol min/aver 0.323 load imb.: force 10.6% pme mesh/force 1.135 Step Time 8108000 16216.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41288e+03 2.42456e+04 1.78494e+04 1.81417e+02 3.46823e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62667e+04 -2.81504e+03 -2.59073e+05 6.15039e+02 -1.44849e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54120e+04 -8.94365e+04 2.19687e+05 2.96597e+02 2.12544e+00 Constr. rmsd 3.11281e-06 DD step 8108999 vol min/aver 0.342 load imb.: force 10.4% pme mesh/force 1.130 Step Time 8109000 16218.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43969e+03 2.41930e+04 1.81368e+04 1.68252e+02 3.60421e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62468e+04 -2.05852e+03 -2.59942e+05 6.33801e+02 -1.44578e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48720e+04 -8.97058e+04 2.19765e+05 2.93707e+02 9.34188e+02 Constr. rmsd 2.95944e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 8109999 vol min/aver 0.335! load imb.: force 12.7% pme mesh/force 1.128 Step Time 8110000 16220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49971e+03 2.41775e+04 1.81054e+04 2.06068e+02 3.41063e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61874e+04 -1.90420e+03 -2.59760e+05 6.53354e+02 -1.44424e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48903e+04 -8.95340e+04 2.19825e+05 2.93804e+02 2.19131e+01 Constr. rmsd 3.02141e-06 DD step 8110999 vol min/aver 0.329 load imb.: force 8.3% pme mesh/force 1.128 Step Time 8111000 16222.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42650e+03 2.42295e+04 1.80829e+04 1.66601e+02 3.50399e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61977e+04 -2.97375e+03 -2.58828e+05 6.27810e+02 -1.44567e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54761e+04 -8.90905e+04 2.20004e+05 2.96940e+02 -7.66746e+01 Constr. rmsd 2.98993e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8111999 vol min/aver 0.333! load imb.: force 12.8% pme mesh/force 1.086 Step Time 8112000 16224.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53450e+03 2.41412e+04 1.81657e+04 1.68776e+02 3.53852e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61200e+04 -2.13785e+03 -2.58681e+05 6.03787e+02 -1.43546e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50315e+04 -8.85145e+04 2.19835e+05 2.94560e+02 2.80324e+01 Constr. rmsd 3.10721e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8112999 vol min/aver 0.335! load imb.: force 13.5% pme mesh/force 1.087 Step Time 8113000 16226.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57483e+03 2.42652e+04 1.78191e+04 1.71433e+02 3.36744e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58454e+04 -2.57553e+03 -2.59039e+05 6.57533e+02 -1.44914e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52236e+04 -8.96899e+04 2.19896e+05 2.95589e+02 -4.72180e+02 Constr. rmsd 3.09227e-06 DD step 8113999 vol min/aver 0.333 load imb.: force 9.7% pme mesh/force 1.109 Step Time 8114000 16228.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52617e+03 2.41523e+04 1.79289e+04 1.94390e+02 3.40577e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56606e+04 -2.67681e+03 -2.58586e+05 6.33180e+02 -1.44762e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54481e+04 -8.93139e+04 2.19760e+05 2.96790e+02 -2.32848e+02 Constr. rmsd 3.10954e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 8114999 vol min/aver 0.325! load imb.: force 11.2% pme mesh/force 1.119 Step Time 8115000 16230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35162e+03 2.42661e+04 1.79683e+04 2.19109e+02 3.46241e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58401e+04 -2.00530e+03 -2.59231e+05 6.19073e+02 -1.44509e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58178e+04 -8.86917e+04 2.19932e+05 2.98769e+02 -6.56131e+01 Constr. rmsd 3.02895e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 8115999 vol min/aver 0.350! load imb.: force 9.8% pme mesh/force 1.097 Step Time 8116000 16232.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63913e+03 2.47129e+04 1.81786e+04 2.37033e+02 3.49484e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58156e+04 -2.64468e+03 -2.58697e+05 6.29479e+02 -1.43634e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58652e+04 -8.77689e+04 2.20348e+05 2.99023e+02 -1.25756e+02 Constr. rmsd 3.06063e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8116999 vol min/aver 0.356! load imb.: force 9.3% pme mesh/force 1.077 Step Time 8117000 16234.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27079e+03 2.43752e+04 1.79615e+04 1.73560e+02 3.55253e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59352e+04 -2.74625e+03 -2.58493e+05 6.23418e+02 -1.44347e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59914e+04 -8.83556e+04 2.20370e+05 2.99698e+02 4.16773e+01 Constr. rmsd 3.05595e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8117999 vol min/aver 0.349! load imb.: force 11.7% pme mesh/force 1.068 Step Time 8118000 16236.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56325e+03 2.41719e+04 1.81147e+04 1.81297e+02 3.50051e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58921e+04 -2.51241e+03 -2.58750e+05 5.73555e+02 -1.44265e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51898e+04 -8.90749e+04 2.20415e+05 2.95408e+02 -8.39375e+01 Constr. rmsd 3.00274e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8118999 vol min/aver 0.346! load imb.: force 9.7% pme mesh/force 1.080 Step Time 8119000 16238.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43725e+03 2.44281e+04 1.79378e+04 2.13878e+02 3.42705e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59782e+04 -1.83809e+03 -2.59672e+05 6.14207e+02 -1.44474e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45445e+04 -8.99295e+04 2.20464e+05 2.91954e+02 4.85899e+02 Constr. rmsd 2.96672e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8119999 vol min/aver 0.336! load imb.: force 10.5% pme mesh/force 1.085 Step Time 8120000 16240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42910e+03 2.39322e+04 1.79597e+04 1.75275e+02 3.45080e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59425e+04 -1.88803e+03 -2.59402e+05 6.28417e+02 -1.44772e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50462e+04 -8.97254e+04 2.20268e+05 2.94639e+02 5.58510e+01 Constr. rmsd 3.11095e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8120999 vol min/aver 0.333! load imb.: force 8.9% pme mesh/force 1.080 Step Time 8121000 16242.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37477e+03 2.44697e+04 1.81103e+04 1.68477e+02 3.41338e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57987e+04 -2.40566e+03 -2.58684e+05 6.23848e+02 -1.44130e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52743e+04 -8.88558e+04 2.20364e+05 2.95860e+02 -7.79299e+01 Constr. rmsd 3.18494e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8121999 vol min/aver 0.331! load imb.: force 10.7% pme mesh/force 1.099 Step Time 8122000 16244.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30513e+03 2.40572e+04 1.80962e+04 1.98269e+02 3.42539e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57040e+04 -3.08127e+03 -2.57643e+05 6.16391e+02 -1.44321e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50779e+04 -8.92434e+04 2.20243e+05 2.94809e+02 -1.85228e+02 Constr. rmsd 3.00025e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8122999 vol min/aver 0.332! load imb.: force 12.0% pme mesh/force 1.065 Step Time 8123000 16246.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53600e+03 2.40209e+04 1.79973e+04 2.11568e+02 3.54851e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60672e+04 -1.85019e+03 -2.59745e+05 6.40355e+02 -1.44573e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51260e+04 -8.94471e+04 2.20466e+05 2.95066e+02 4.62203e+02 Constr. rmsd 3.02481e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8123999 vol min/aver 0.314! load imb.: force 7.2% pme mesh/force 1.089 Step Time 8124000 16248.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51485e+03 2.41363e+04 1.80585e+04 2.08959e+02 3.45967e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59077e+04 -1.92531e+03 -2.59559e+05 6.13491e+02 -1.44585e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49334e+04 -8.96517e+04 2.20533e+05 2.94035e+02 2.17542e+02 Constr. rmsd 2.98873e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 8124999 vol min/aver 0.292! load imb.: force 15.4% pme mesh/force 1.076 Step Time 8125000 16250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46960e+03 2.41448e+04 1.79595e+04 1.69388e+02 3.52371e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60642e+04 -2.63802e+03 -2.58899e+05 6.25271e+02 -1.44581e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52940e+04 -8.92868e+04 2.20471e+05 2.95965e+02 1.05302e+02 Constr. rmsd 3.04576e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8125999 vol min/aver 0.329! load imb.: force 11.5% pme mesh/force 1.111 Step Time 8126000 16252.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55117e+03 2.44770e+04 1.79950e+04 1.89773e+02 3.44965e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60814e+04 -2.96277e+03 -2.57931e+05 6.43018e+02 -1.43507e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55231e+04 -8.79834e+04 2.20480e+05 2.97192e+02 -1.28330e+01 Constr. rmsd 3.06724e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8126999 vol min/aver 0.337! load imb.: force 9.6% pme mesh/force 1.088 Step Time 8127000 16254.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64626e+03 2.45321e+04 1.79479e+04 1.87394e+02 3.49899e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59514e+04 -2.93273e+03 -2.58879e+05 5.82749e+02 -1.44465e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60166e+04 -8.84481e+04 2.20613e+05 2.99833e+02 -1.17020e+02 Constr. rmsd 3.09044e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 8127999 vol min/aver 0.320! load imb.: force 12.1% pme mesh/force 1.112 Step Time 8128000 16256.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46216e+03 2.41285e+04 1.79533e+04 2.11440e+02 3.42407e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57383e+04 -2.92685e+03 -2.57387e+05 6.21851e+02 -1.43774e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55083e+04 -8.82662e+04 2.20527e+05 2.97112e+02 -4.80327e+02 Constr. rmsd 3.03436e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8128999 vol min/aver 0.296! load imb.: force 9.1% pme mesh/force 1.114 Step Time 8129000 16258.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61786e+03 2.41081e+04 1.79704e+04 1.72904e+02 3.40117e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59760e+04 -2.77578e+03 -2.58600e+05 6.55713e+02 -1.44474e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57168e+04 -8.87568e+04 2.20484e+05 2.98228e+02 8.32755e+01 Constr. rmsd 3.02790e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8129999 vol min/aver 0.266! load imb.: force 13.2% pme mesh/force 1.078 Step Time 8130000 16260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50846e+03 2.41476e+04 1.78797e+04 1.92300e+02 3.47217e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60862e+04 -2.33090e+03 -2.59362e+05 6.35824e+02 -1.44770e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51151e+04 -8.96553e+04 2.20668e+05 2.95008e+02 2.21803e+02 Constr. rmsd 2.86602e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8130999 vol min/aver 0.269! load imb.: force 9.8% pme mesh/force 1.090 Step Time 8131000 16262.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58263e+03 2.44879e+04 1.78112e+04 1.67393e+02 3.34137e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57772e+04 -2.52851e+03 -2.59140e+05 6.31747e+02 -1.44869e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49433e+04 -8.99259e+04 2.20738e+05 2.94088e+02 -2.36339e+01 Constr. rmsd 3.04005e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8131999 vol min/aver 0.294! load imb.: force 11.4% pme mesh/force 1.067 Step Time 8132000 16264.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49476e+03 2.40060e+04 1.80163e+04 1.88669e+02 3.50071e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61281e+04 -2.79391e+03 -2.58876e+05 6.28557e+02 -1.44707e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52043e+04 -8.95027e+04 2.20739e+05 2.95485e+02 -1.37211e+02 Constr. rmsd 2.99492e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 8132999 vol min/aver 0.284! load imb.: force 11.0% pme mesh/force 1.071 Step Time 8133000 16266.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40571e+03 2.48200e+04 1.78546e+04 1.73675e+02 3.32644e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59495e+04 -2.46588e+03 -2.58402e+05 5.75815e+02 -1.43762e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59810e+04 -8.77814e+04 2.20823e+05 2.99642e+02 2.12346e+02 Constr. rmsd 3.02216e-06 DD step 8133999 vol min/aver 0.310 load imb.: force 13.1% pme mesh/force 1.180 Step Time 8134000 16268.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61271e+03 2.41879e+04 1.80689e+04 1.81611e+02 3.45879e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61308e+04 -2.28440e+03 -2.58181e+05 6.40720e+02 -1.43184e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60186e+04 -8.71654e+04 2.20773e+05 2.99844e+02 1.88611e+02 Constr. rmsd 3.11565e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 8134999 vol min/aver 0.325! load imb.: force 11.8% pme mesh/force 1.108 Step Time 8135000 16270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36932e+03 2.40077e+04 1.81197e+04 2.26944e+02 3.63332e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60101e+04 -3.22399e+03 -2.58073e+05 6.31512e+02 -1.44298e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55686e+04 -8.87295e+04 2.20878e+05 2.97435e+02 1.28512e+02 Constr. rmsd 3.06175e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8135999 vol min/aver 0.328! load imb.: force 9.9% pme mesh/force 1.098 Step Time 8136000 16272.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66074e+03 2.43722e+04 1.77477e+04 2.23463e+02 3.40636e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59435e+04 -2.49237e+03 -2.58245e+05 6.09047e+02 -1.43775e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49734e+04 -8.88014e+04 2.20756e+05 2.94249e+02 -6.57670e+01 Constr. rmsd 3.06099e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8136999 vol min/aver 0.342! load imb.: force 15.0% pme mesh/force 1.102 Step Time 8137000 16274.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64321e+03 2.43714e+04 1.80272e+04 1.60876e+02 3.45469e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58507e+04 -2.55854e+03 -2.58196e+05 5.85417e+02 -1.43661e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54028e+04 -8.82586e+04 2.20648e+05 2.96547e+02 6.68298e+00 Constr. rmsd 2.82500e-06 DD step 8137999 vol min/aver 0.344 load imb.: force 7.7% pme mesh/force 1.128 Step Time 8138000 16276.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40586e+03 2.41254e+04 1.82706e+04 1.86034e+02 3.43746e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59057e+04 -2.50343e+03 -2.58133e+05 6.22533e+02 -1.43683e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54668e+04 -8.82160e+04 2.20864e+05 2.96890e+02 -1.39971e+02 Constr. rmsd 3.03289e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8138999 vol min/aver 0.336! load imb.: force 10.6% pme mesh/force 1.092 Step Time 8139000 16278.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34961e+03 2.41833e+04 1.81009e+04 1.63979e+02 3.40482e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58246e+04 -2.79959e+03 -2.57772e+05 6.06080e+02 -1.43938e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52801e+04 -8.86581e+04 2.20906e+05 2.95891e+02 -3.27663e+02 Constr. rmsd 2.95185e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8139999 vol min/aver 0.346! load imb.: force 14.1% pme mesh/force 1.071 Step Time 8140000 16280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33950e+03 2.43298e+04 1.80065e+04 1.89560e+02 3.53603e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56683e+04 -2.12669e+03 -2.58192e+05 6.20627e+02 -1.43629e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49613e+04 -8.86675e+04 2.20921e+05 2.94184e+02 6.52225e+02 Constr. rmsd 2.89354e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8140999 vol min/aver 0.331! load imb.: force 9.3% pme mesh/force 1.114 Step Time 8141000 16282.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55178e+03 2.43014e+04 1.81082e+04 1.89322e+02 3.34711e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58178e+04 -2.64882e+03 -2.58006e+05 5.88891e+02 -1.43751e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49401e+04 -8.88106e+04 2.20898e+05 2.94071e+02 -3.88516e+01 Constr. rmsd 3.08342e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8141999 vol min/aver 0.333! load imb.: force 12.6% pme mesh/force 1.044 Step Time 8142000 16284.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49769e+03 2.42286e+04 1.80397e+04 2.03688e+02 3.47322e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60383e+04 -2.88333e+03 -2.57829e+05 5.91876e+02 -1.43639e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56969e+04 -8.79425e+04 2.20911e+05 2.98122e+02 1.72134e+01 Constr. rmsd 3.05548e-06 DD step 8142999 vol min/aver 0.323 load imb.: force 10.6% pme mesh/force 1.146 Step Time 8143000 16286.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54686e+03 2.42269e+04 1.79358e+04 2.10050e+02 3.46462e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59432e+04 -2.79692e+03 -2.58877e+05 6.20040e+02 -1.44726e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56908e+04 -8.90354e+04 2.21023e+05 2.98089e+02 -5.61898e+02 Constr. rmsd 2.94934e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8143999 vol min/aver 0.296! load imb.: force 14.1% pme mesh/force 1.101 Step Time 8144000 16288.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55550e+03 2.39364e+04 1.78876e+04 1.84227e+02 3.49920e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61893e+04 -1.75148e+03 -2.60302e+05 6.11796e+02 -1.45189e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43324e+04 -9.08567e+04 2.21181e+05 2.90818e+02 -5.37124e+01 Constr. rmsd 2.86284e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8144999 vol min/aver 0.313! load imb.: force 12.3% pme mesh/force 1.122 Step Time 8145000 16290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39807e+03 2.44906e+04 1.78743e+04 1.81912e+02 3.47110e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58417e+04 -1.88634e+03 -2.59456e+05 5.84692e+02 -1.44500e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48786e+04 -8.96216e+04 2.21219e+05 2.93742e+02 9.66029e+01 Constr. rmsd 2.91193e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8145999 vol min/aver 0.318! load imb.: force 10.2% pme mesh/force 1.126 Step Time 8146000 16292.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42673e+03 2.41198e+04 1.78556e+04 1.73835e+02 3.45544e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59902e+04 -2.34911e+03 -2.59461e+05 6.08020e+02 -1.45180e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47134e+04 -9.04669e+04 2.21288e+05 2.92858e+02 3.78645e+02 Constr. rmsd 2.96604e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8146999 vol min/aver 0.311! load imb.: force 11.4% pme mesh/force 1.187 Step Time 8147000 16294.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54169e+03 2.46366e+04 1.79161e+04 2.06827e+02 3.34979e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55973e+04 -1.93531e+03 -2.59468e+05 6.17641e+02 -1.44537e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51142e+04 -8.94227e+04 2.21236e+05 2.95003e+02 -2.15762e+02 Constr. rmsd 3.02178e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 8147999 vol min/aver 0.296! load imb.: force 10.6% pme mesh/force 1.209 Step Time 8148000 16296.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67815e+03 2.43296e+04 1.81028e+04 1.95315e+02 3.39841e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59047e+04 -2.89857e+03 -2.58540e+05 6.27977e+02 -1.44201e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46365e+04 -8.95649e+04 2.21267e+05 2.92446e+02 -5.45503e+02 Constr. rmsd 2.96833e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8148999 vol min/aver 0.287! load imb.: force 10.5% pme mesh/force 1.119 Step Time 8149000 16298.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52499e+03 2.46691e+04 1.79178e+04 1.93920e+02 3.42642e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55005e+04 -1.69421e+03 -2.59218e+05 6.92713e+02 -1.43987e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45703e+04 -8.94165e+04 2.21129e+05 2.92092e+02 -1.54864e+02 Constr. rmsd 2.93926e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8149999 vol min/aver 0.301! load imb.: force 9.7% pme mesh/force 1.133 Step Time 8150000 16300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52524e+03 2.41425e+04 1.81768e+04 1.84808e+02 3.49460e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57507e+04 -1.71648e+03 -2.59140e+05 6.01508e+02 -1.43980e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45491e+04 -8.94314e+04 2.21260e+05 2.91978e+02 3.89923e+02 Constr. rmsd 2.99224e-06 DD step 8150999 vol min/aver 0.292 load imb.: force 12.8% pme mesh/force 1.137 Step Time 8151000 16302.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33776e+03 2.43908e+04 1.79039e+04 1.91881e+02 3.39240e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59161e+04 -2.45774e+03 -2.58218e+05 6.25487e+02 -1.43918e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57404e+04 -8.81774e+04 2.21119e+05 2.98354e+02 -1.79344e+02 Constr. rmsd 3.07640e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 8151999 vol min/aver 0.315! load imb.: force 11.3% pme mesh/force 1.139 Step Time 8152000 16304.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62027e+03 2.39194e+04 1.79640e+04 1.97511e+02 3.45983e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59455e+04 -2.74753e+03 -2.57552e+05 5.98475e+02 -1.43595e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58872e+04 -8.77074e+04 2.21231e+05 2.99140e+02 -5.26825e+02 Constr. rmsd 3.09817e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8152999 vol min/aver 0.323! load imb.: force 9.8% pme mesh/force 1.134 Step Time 8153000 16306.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38185e+03 2.42404e+04 1.79874e+04 1.95763e+02 3.42255e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59462e+04 -1.19194e+03 -2.60068e+05 6.67507e+02 -1.44418e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60779e+04 -8.83406e+04 2.21273e+05 3.00161e+02 2.51222e+01 Constr. rmsd 3.03210e-06 DD step 8153999 vol min/aver 0.319 load imb.: force 11.3% pme mesh/force 1.109 Step Time 8154000 16308.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43691e+03 2.44107e+04 1.79551e+04 1.71294e+02 3.57081e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59409e+04 -2.21896e+03 -2.58719e+05 6.23610e+02 -1.43829e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54481e+04 -8.83809e+04 2.21538e+05 2.96790e+02 -7.58164e+01 Constr. rmsd 2.99597e-06 DD step 8154999 vol min/aver 0.342 load imb.: force 10.4% pme mesh/force 1.152 Step Time 8155000 16310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49193e+03 2.43989e+04 1.79980e+04 1.63746e+02 3.43181e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60287e+04 -2.25936e+03 -2.58513e+05 5.71203e+02 -1.43688e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55105e+04 -8.81773e+04 2.21684e+05 2.97124e+02 -3.15880e+02 Constr. rmsd 3.10696e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8155999 vol min/aver 0.328! load imb.: force 11.0% pme mesh/force 1.110 Step Time 8156000 16312.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55757e+03 2.46249e+04 1.78688e+04 1.83536e+02 3.45147e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59913e+04 -2.67454e+03 -2.57334e+05 5.93263e+02 -1.42737e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60401e+04 -8.66972e+04 2.21654e+05 2.99959e+02 -9.26470e+01 Constr. rmsd 3.17198e-06 DD step 8156999 vol min/aver 0.323 load imb.: force 8.2% pme mesh/force 1.141 Step Time 8157000 16314.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49469e+03 2.51008e+04 1.77890e+04 1.76223e+02 3.32523e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57945e+04 -2.90190e+03 -2.57371e+05 6.73176e+02 -1.42919e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60572e+04 -8.68620e+04 2.21773e+05 3.00050e+02 -3.35769e+01 Constr. rmsd 3.21528e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 8157999 vol min/aver 0.306! load imb.: force 12.6% pme mesh/force 1.092 Step Time 8158000 16316.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50253e+03 2.46657e+04 1.79151e+04 1.97063e+02 3.35424e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58121e+04 -2.55794e+03 -2.58332e+05 5.94314e+02 -1.43849e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52875e+04 -8.85618e+04 2.21807e+05 2.95931e+02 -5.64136e+01 Constr. rmsd 3.04566e-06 DD step 8158999 vol min/aver 0.316 load imb.: force 10.5% pme mesh/force 1.137 Step Time 8159000 16318.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48285e+03 2.46735e+04 1.81244e+04 2.42409e+02 3.38769e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58931e+04 -2.79115e+03 -2.57842e+05 5.87164e+02 -1.43243e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61541e+04 -8.70885e+04 2.21933e+05 3.00569e+02 -3.92700e+02 Constr. rmsd 2.91034e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 8159999 vol min/aver 0.306! load imb.: force 11.4% pme mesh/force 1.084 Step Time 8160000 16320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44451e+03 2.41224e+04 1.79001e+04 2.05422e+02 3.49640e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59996e+04 -2.77906e+03 -2.57797e+05 6.41900e+02 -1.43766e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59305e+04 -8.78350e+04 2.21780e+05 2.99372e+02 -1.17849e+02 Constr. rmsd 2.98095e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8160999 vol min/aver 0.303! load imb.: force 11.0% pme mesh/force 1.106 Step Time 8161000 16322.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55473e+03 2.41561e+04 1.81021e+04 1.81689e+02 3.53008e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60062e+04 -2.21294e+03 -2.58777e+05 6.12359e+02 -1.43846e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54233e+04 -8.84231e+04 2.21922e+05 2.96657e+02 5.44401e+01 Constr. rmsd 2.99290e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 8161999 vol min/aver 0.282! load imb.: force 7.8% pme mesh/force 1.113 Step Time 8162000 16324.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42460e+03 2.44997e+04 1.80096e+04 1.61611e+02 3.50196e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60350e+04 -2.58520e+03 -2.58689e+05 6.34996e+02 -1.44007e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47527e+04 -8.92542e+04 2.22039e+05 2.93068e+02 3.03997e+00 Constr. rmsd 2.95470e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8162999 vol min/aver 0.289! load imb.: force 11.1% pme mesh/force 1.085 Step Time 8163000 16326.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37927e+03 2.46789e+04 1.79686e+04 1.88975e+02 3.39433e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58252e+04 -2.89691e+03 -2.58247e+05 5.85514e+02 -1.44123e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55451e+04 -8.85783e+04 2.21876e+05 2.97309e+02 -3.62633e+02 Constr. rmsd 3.08128e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8163999 vol min/aver 0.296! load imb.: force 11.0% pme mesh/force 1.132 Step Time 8164000 16328.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43206e+03 2.42614e+04 1.80392e+04 1.70333e+02 3.48399e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62731e+04 -2.34340e+03 -2.59395e+05 6.43734e+02 -1.44435e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59234e+04 -8.85115e+04 2.22061e+05 2.99334e+02 1.88577e+02 Constr. rmsd 2.96429e-06 DD step 8164999 vol min/aver 0.319 load imb.: force 12.7% pme mesh/force 1.086 Step Time 8165000 16330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34676e+03 2.47568e+04 1.79864e+04 2.41477e+02 3.49479e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57812e+04 -2.59057e+03 -2.58839e+05 5.87650e+02 -1.44234e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54253e+04 -8.88088e+04 2.22049e+05 2.96668e+02 3.62196e+01 Constr. rmsd 2.97497e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 8165999 vol min/aver 0.303! load imb.: force 11.4% pme mesh/force 1.095 Step Time 8166000 16332.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38292e+03 2.43007e+04 1.80823e+04 1.97807e+02 3.47188e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60692e+04 -2.11260e+03 -2.59403e+05 6.08159e+02 -1.44403e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56013e+04 -8.88014e+04 2.22233e+05 2.97610e+02 5.13805e+02 Constr. rmsd 3.10280e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8166999 vol min/aver 0.284! load imb.: force 8.7% pme mesh/force 1.115 Step Time 8167000 16334.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37733e+03 2.47457e+04 1.80058e+04 2.16529e+02 3.43588e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60080e+04 -2.38858e+03 -2.59704e+05 6.21776e+02 -1.44681e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52045e+04 -8.94766e+04 2.22395e+05 2.95486e+02 -5.96632e+01 Constr. rmsd 2.88786e-06 DD step 8167999 vol min/aver 0.287 load imb.: force 11.0% pme mesh/force 1.139 Step Time 8168000 16336.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.75083e+03 2.45103e+04 1.80101e+04 1.92913e+02 3.56906e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60363e+04 -1.97254e+03 -2.59766e+05 6.06340e+02 -1.44063e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47027e+04 -8.93603e+04 2.22475e+05 2.92800e+02 2.66249e+02 Constr. rmsd 3.07733e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8168999 vol min/aver 0.295! load imb.: force 10.8% pme mesh/force 1.115 Step Time 8169000 16338.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50981e+03 2.42415e+04 1.80040e+04 1.68328e+02 3.43673e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60496e+04 -2.00887e+03 -2.59430e+05 5.99252e+02 -1.44430e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53544e+04 -8.90752e+04 2.22290e+05 2.96289e+02 -3.14511e+02 Constr. rmsd 2.97356e-06 DD step 8169999 vol min/aver 0.305 load imb.: force 8.8% pme mesh/force 1.157 Step Time 8170000 16340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51874e+03 2.41704e+04 1.80425e+04 1.88740e+02 3.44880e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57863e+04 -2.49468e+03 -2.58776e+05 5.63138e+02 -1.44552e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49302e+04 -8.96221e+04 2.22266e+05 2.94018e+02 -3.14694e+02 Constr. rmsd 2.94178e-06 DD step 8170999 vol min/aver 0.303 load imb.: force 8.5% pme mesh/force 1.146 Step Time 8171000 16342.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69619e+03 2.40847e+04 1.80002e+04 1.89850e+02 3.48934e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58930e+04 -2.59732e+03 -2.58679e+05 6.04639e+02 -1.44318e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52827e+04 -8.90357e+04 2.22353e+05 2.95905e+02 -7.45567e+02 Constr. rmsd 3.01277e-06 DD step 8171999 vol min/aver 0.296 load imb.: force 11.3% pme mesh/force 1.098 Step Time 8172000 16344.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39259e+03 2.42827e+04 1.78791e+04 1.69399e+02 3.48823e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61470e+04 -2.16431e+03 -2.59430e+05 5.79604e+02 -1.44655e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51679e+04 -8.94875e+04 2.22540e+05 2.95290e+02 9.02072e+02 Constr. rmsd 2.91467e-06 DD step 8172999 vol min/aver 0.310 load imb.: force 10.3% pme mesh/force 1.165 Step Time 8173000 16346.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65080e+03 2.46219e+04 1.79200e+04 2.01698e+02 3.44136e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59657e+04 -2.13453e+03 -2.59157e+05 6.05278e+02 -1.43885e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53170e+04 -8.85682e+04 2.22741e+05 2.96089e+02 2.20755e+02 Constr. rmsd 2.90251e-06 DD step 8173999 vol min/aver 0.302 load imb.: force 9.3% pme mesh/force 1.186 Step Time 8174000 16348.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43323e+03 2.41575e+04 1.79302e+04 1.88703e+02 3.51940e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59114e+04 -2.09306e+03 -2.59481e+05 5.94930e+02 -1.44839e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54734e+04 -8.93653e+04 2.22558e+05 2.96926e+02 2.01512e+02 Constr. rmsd 3.08143e-06 DD step 8174999 vol min/aver 0.307 load imb.: force 12.8% pme mesh/force 1.166 Step Time 8175000 16350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52912e+03 2.42901e+04 1.78406e+04 2.07730e+02 3.43082e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58372e+04 -2.55942e+03 -2.59352e+05 6.10789e+02 -1.45165e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50173e+04 -9.01482e+04 2.22465e+05 2.94484e+02 -2.11767e+02 Constr. rmsd 3.05758e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8175999 vol min/aver 0.315! load imb.: force 9.4% pme mesh/force 1.166 Step Time 8176000 16352.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59879e+03 2.47996e+04 1.79694e+04 1.86765e+02 3.45136e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59005e+04 -2.19419e+03 -2.59667e+05 6.19871e+02 -1.44334e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50147e+04 -8.93198e+04 2.22668e+05 2.94470e+02 -3.74577e+01 Constr. rmsd 2.93967e-06 DD step 8176999 vol min/aver 0.317 load imb.: force 13.9% pme mesh/force 1.093 Step Time 8177000 16354.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34038e+03 2.43407e+04 1.79980e+04 2.00109e+02 3.54104e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60794e+04 -2.54622e+03 -2.58986e+05 6.07343e+02 -1.44425e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49642e+04 -8.94612e+04 2.22564e+05 2.94200e+02 -1.18251e+02 Constr. rmsd 3.01511e-06 DD step 8177999 vol min/aver 0.325 load imb.: force 10.0% pme mesh/force 1.125 Step Time 8178000 16356.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56879e+03 2.43315e+04 1.78114e+04 2.11738e+02 3.30543e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57756e+04 -2.20182e+03 -2.59371e+05 5.96048e+02 -1.44973e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54619e+04 -8.95107e+04 2.22533e+05 2.96864e+02 -2.99625e+02 Constr. rmsd 3.01347e-06 DD step 8178999 vol min/aver 0.345 load imb.: force 15.1% pme mesh/force 1.105 Step Time 8179000 16358.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50341e+03 2.40104e+04 1.79590e+04 1.75625e+02 3.49000e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58022e+04 -2.21959e+03 -2.59779e+05 6.01329e+02 -1.45456e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50081e+04 -9.04484e+04 2.22611e+05 2.94435e+02 6.08321e+01 Constr. rmsd 2.95196e-06 DD step 8179999 vol min/aver 0.324 load imb.: force 19.4% pme mesh/force 1.126 Step Time 8180000 16360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62376e+03 2.46253e+04 1.78756e+04 1.87125e+02 3.42520e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59435e+04 -2.33679e+03 -2.59364e+05 6.40660e+02 -1.44380e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49316e+04 -8.94484e+04 2.22679e+05 2.94025e+02 2.56294e+02 Constr. rmsd 3.05593e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8180999 vol min/aver 0.339! load imb.: force 13.1% pme mesh/force 1.123 Step Time 8181000 16362.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58683e+03 2.40706e+04 1.77274e+04 1.72670e+02 3.49879e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57835e+04 -2.32395e+03 -2.59351e+05 6.50118e+02 -1.45185e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52066e+04 -8.99782e+04 2.22670e+05 2.95497e+02 -5.57454e+02 Constr. rmsd 3.08383e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8181999 vol min/aver 0.314! load imb.: force 13.9% pme mesh/force 1.115 Step Time 8182000 16364.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44921e+03 2.45237e+04 1.77839e+04 1.68034e+02 3.51156e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60252e+04 -2.07484e+03 -2.59596e+05 5.77891e+02 -1.44631e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52502e+04 -8.93805e+04 2.22760e+05 2.95731e+02 8.14742e+01 Constr. rmsd 3.00670e-06 DD step 8182999 vol min/aver 0.325 load imb.: force 10.0% pme mesh/force 1.114 Step Time 8183000 16366.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52054e+03 2.42124e+04 1.79196e+04 1.77376e+02 3.40512e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58284e+04 -2.17477e+03 -2.59515e+05 6.25684e+02 -1.45001e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49589e+04 -9.00417e+04 2.22619e+05 2.94172e+02 -3.01594e+02 Constr. rmsd 3.06381e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8183999 vol min/aver 0.331! load imb.: force 10.0% pme mesh/force 1.125 Step Time 8184000 16368.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52345e+03 2.46026e+04 1.79114e+04 2.00943e+02 3.40621e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57438e+04 -3.03204e+03 -2.57610e+05 6.39094e+02 -1.43615e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48145e+04 -8.88002e+04 2.22621e+05 2.93399e+02 -5.22146e+01 Constr. rmsd 2.98266e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8184999 vol min/aver 0.316! load imb.: force 12.7% pme mesh/force 1.139 Step Time 8185000 16370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32142e+03 2.42448e+04 1.81788e+04 2.20233e+02 3.44544e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58101e+04 -2.40160e+03 -2.58395e+05 6.05116e+02 -1.43971e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55611e+04 -8.84095e+04 2.22619e+05 2.97395e+02 -5.56208e+02 Constr. rmsd 2.99240e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8185999 vol min/aver 0.302! load imb.: force 14.9% pme mesh/force 1.103 Step Time 8186000 16372.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37450e+03 2.43368e+04 1.80803e+04 1.87091e+02 3.45811e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55514e+04 -1.46045e+03 -2.59569e+05 6.07645e+02 -1.44434e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61176e+04 -8.83164e+04 2.22682e+05 3.00373e+02 -5.36595e+01 Constr. rmsd 3.06136e-06 DD step 8186999 vol min/aver 0.311 load imb.: force 11.1% pme mesh/force 1.118 Step Time 8187000 16374.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61259e+03 2.43886e+04 1.80628e+04 2.10205e+02 3.60763e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57842e+04 -2.87118e+03 -2.58047e+05 5.92865e+02 -1.43660e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51263e+04 -8.85335e+04 2.22971e+05 2.95067e+02 9.72116e+01 Constr. rmsd 3.06279e-06 DD step 8187999 vol min/aver 0.319 load imb.: force 11.4% pme mesh/force 1.102 Step Time 8188000 16376.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53889e+03 2.40654e+04 1.79672e+04 2.03111e+02 3.38367e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57176e+04 -1.74183e+03 -2.59514e+05 6.23672e+02 -1.44757e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54479e+04 -8.93088e+04 2.22921e+05 2.96789e+02 -1.45879e+02 Constr. rmsd 3.10622e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8188999 vol min/aver 0.330! load imb.: force 10.5% pme mesh/force 1.151 Step Time 8189000 16378.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41106e+03 2.44387e+04 1.80660e+04 1.88558e+02 3.45971e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59062e+04 -2.02028e+03 -2.59121e+05 5.79625e+02 -1.44092e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54844e+04 -8.86072e+04 2.23032e+05 2.96984e+02 2.85632e+02 Constr. rmsd 3.11494e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8189999 vol min/aver 0.344! load imb.: force 9.8% pme mesh/force 1.128 Step Time 8190000 16380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48510e+03 2.41294e+04 1.78804e+04 2.09231e+02 3.48590e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61701e+04 -2.17827e+03 -2.59185e+05 6.27796e+02 -1.44375e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54295e+04 -8.89458e+04 2.23023e+05 2.96690e+02 -2.97493e+02 Constr. rmsd 2.97664e-06 DD step 8190999 vol min/aver 0.344 load imb.: force 10.5% pme mesh/force 1.140 Step Time 8191000 16382.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47414e+03 2.43913e+04 1.81373e+04 2.02889e+02 3.38941e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60849e+04 -2.83934e+03 -2.58824e+05 6.35301e+02 -1.44348e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58829e+04 -8.84649e+04 2.23218e+05 2.99118e+02 -1.32136e+02 Constr. rmsd 3.07556e-06 DD step 8191999 vol min/aver 0.351 load imb.: force 9.1% pme mesh/force 1.181 Step Time 8192000 16384.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50896e+03 2.46274e+04 1.80292e+04 2.41953e+02 3.50030e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60371e+04 -2.75277e+03 -2.58800e+05 6.11032e+02 -1.43997e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49583e+04 -8.90384e+04 2.23309e+05 2.94168e+02 -1.54401e+02 Constr. rmsd 3.02159e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8192999 vol min/aver 0.359! load imb.: force 9.0% pme mesh/force 1.103 Step Time 8193000 16386.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59485e+03 2.42150e+04 1.80561e+04 1.63556e+02 3.30752e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60388e+04 -2.32262e+03 -2.59322e+05 6.38646e+02 -1.44630e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53811e+04 -8.92494e+04 2.23166e+05 2.96432e+02 -3.99351e+02 Constr. rmsd 3.16830e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8193999 vol min/aver 0.346! load imb.: force 9.9% pme mesh/force 1.144 Step Time 8194000 16388.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43018e+03 2.43858e+04 1.78768e+04 1.73357e+02 3.46734e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59185e+04 -2.54567e+03 -2.59260e+05 5.59111e+02 -1.44995e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58550e+04 -8.91398e+04 2.23371e+05 2.98968e+02 5.69969e+02 Constr. rmsd 3.01248e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8194999 vol min/aver 0.342! load imb.: force 10.1% pme mesh/force 1.132 Step Time 8195000 16390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57580e+03 2.43680e+04 1.81793e+04 1.65332e+02 3.50128e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61662e+04 -3.15235e+03 -2.58672e+05 5.97417e+02 -1.44271e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52285e+04 -8.90421e+04 2.23482e+05 2.95615e+02 -2.78848e+02 Constr. rmsd 2.98493e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8195999 vol min/aver 0.337! load imb.: force 13.3% pme mesh/force 1.106 Step Time 8196000 16392.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53130e+03 2.41945e+04 1.80734e+04 1.74413e+02 3.42978e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58968e+04 -1.39526e+03 -2.60579e+05 6.42355e+02 -1.45031e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58559e+04 -8.91754e+04 2.23407e+05 2.98973e+02 5.11220e+02 Constr. rmsd 2.97263e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8196999 vol min/aver 0.331! load imb.: force 12.6% pme mesh/force 1.106 Step Time 8197000 16394.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36185e+03 2.44428e+04 1.80128e+04 1.38420e+02 3.44172e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58583e+04 -2.14966e+03 -2.59135e+05 6.52950e+02 -1.44376e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46988e+04 -8.96774e+04 2.23438e+05 2.92779e+02 2.52807e+02 Constr. rmsd 3.01499e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 8197999 vol min/aver 0.316! load imb.: force 8.7% pme mesh/force 1.098 Step Time 8198000 16396.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54598e+03 2.40816e+04 1.80872e+04 2.15747e+02 3.42541e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61332e+04 -2.16767e+03 -2.59536e+05 6.21462e+02 -1.44593e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51488e+04 -8.94447e+04 2.23541e+05 2.95188e+02 -1.82632e+02 Constr. rmsd 3.03126e-06 DD step 8198999 vol min/aver 0.323 load imb.: force 11.5% pme mesh/force 1.103 Step Time 8199000 16398.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33643e+03 2.42809e+04 1.81737e+04 2.15978e+02 3.53166e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59548e+04 -2.20362e+03 -2.59719e+05 6.01389e+02 -1.44827e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56500e+04 -8.91774e+04 2.23604e+05 2.97871e+02 5.33828e+02 Constr. rmsd 3.04752e-06 DD step 8199999 vol min/aver 0.317 load imb.: force 8.5% pme mesh/force 1.147 Step Time 8200000 16400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58506e+03 2.40840e+04 1.79338e+04 1.88821e+02 3.45741e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57818e+04 -2.78142e+03 -2.58439e+05 5.95813e+02 -1.44593e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51596e+04 -8.94337e+04 2.23484e+05 2.95246e+02 5.39466e+01 Constr. rmsd 3.00353e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 8200999 vol min/aver 0.306! load imb.: force 10.0% pme mesh/force 1.110 Step Time 8201000 16402.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38281e+03 2.39437e+04 1.79830e+04 1.54149e+02 3.46231e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59359e+04 -1.90222e+03 -2.59398e+05 6.37609e+02 -1.44800e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55252e+04 -8.92752e+04 2.23431e+05 2.97203e+02 5.47547e+01 Constr. rmsd 2.93601e-06 DD step 8201999 vol min/aver 0.317 load imb.: force 11.3% pme mesh/force 1.099 Step Time 8202000 16404.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50185e+03 2.47201e+04 1.79329e+04 1.88383e+02 3.38364e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59959e+04 -3.09757e+03 -2.57544e+05 6.12167e+02 -1.43306e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53274e+04 -8.79790e+04 2.23525e+05 2.96144e+02 -4.27581e+02 Constr. rmsd 3.11159e-06 DD step 8202999 vol min/aver 0.335 load imb.: force 11.4% pme mesh/force 1.080 Step Time 8203000 16406.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47521e+03 2.41329e+04 1.79513e+04 1.81145e+02 3.50701e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60706e+04 -2.21634e+03 -2.59593e+05 6.34214e+02 -1.44857e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53427e+04 -8.95147e+04 2.23526e+05 2.96226e+02 -2.51295e+02 Constr. rmsd 2.94614e-06 DD step 8203999 vol min/aver 0.338 load imb.: force 8.8% pme mesh/force 1.096 Step Time 8204000 16408.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59637e+03 2.43907e+04 1.80056e+04 2.22274e+02 3.39568e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58664e+04 -2.56029e+03 -2.58985e+05 6.07051e+02 -1.44461e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54633e+04 -8.89980e+04 2.23417e+05 2.96872e+02 -4.37994e+02 Constr. rmsd 3.06068e-06 DD step 8204999 vol min/aver 0.337 load imb.: force 10.5% pme mesh/force 1.079 Step Time 8205000 16410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47307e+03 2.47372e+04 1.80809e+04 2.30455e+02 3.31518e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58475e+04 -2.99546e+03 -2.57983e+05 6.14845e+02 -1.43680e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62009e+04 -8.74786e+04 2.23552e+05 3.00820e+02 -2.83161e+02 Constr. rmsd 2.90141e-06 DD step 8205999 vol min/aver 0.318 load imb.: force 12.0% pme mesh/force 1.046 Step Time 8206000 16412.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56622e+03 2.44693e+04 1.80685e+04 1.65581e+02 3.43546e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59475e+04 -2.64735e+03 -2.58321e+05 5.71686e+02 -1.43744e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57967e+04 -8.79475e+04 2.23570e+05 2.98656e+02 -9.79857e+01 Constr. rmsd 3.06011e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8206999 vol min/aver 0.330! load imb.: force 12.8% pme mesh/force 1.066 Step Time 8207000 16414.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48639e+03 2.46729e+04 1.80904e+04 1.84240e+02 3.46756e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60384e+04 -1.78323e+03 -2.59334e+05 6.18158e+02 -1.43559e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57812e+04 -8.77778e+04 2.23584e+05 2.98573e+02 1.75882e+02 Constr. rmsd 2.96977e-06 DD step 8207999 vol min/aver 0.312 load imb.: force 9.9% pme mesh/force 1.116 Step Time 8208000 16416.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57333e+03 2.45497e+04 1.82292e+04 1.80909e+02 3.43626e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59857e+04 -2.42583e+03 -2.58305e+05 6.43463e+02 -1.43132e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59789e+04 -8.71533e+04 2.23563e+05 2.99631e+02 -2.80022e+02 Constr. rmsd 3.17666e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 8208999 vol min/aver 0.303! load imb.: force 11.3% pme mesh/force 1.085 Step Time 8209000 16418.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57107e+03 2.46667e+04 1.80947e+04 1.98516e+02 3.38375e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59589e+04 -1.80357e+03 -2.58855e+05 6.39639e+02 -1.43145e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63071e+04 -8.68382e+04 2.23726e+05 3.01388e+02 1.27701e+02 Constr. rmsd 3.10346e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8209999 vol min/aver 0.314! load imb.: force 11.5% pme mesh/force 1.112 Step Time 8210000 16420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67733e+03 2.44719e+04 1.79052e+04 1.56500e+02 3.39249e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56164e+04 -2.84728e+03 -2.57559e+05 6.25647e+02 -1.43561e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58105e+04 -8.77500e+04 2.23730e+05 2.98730e+02 -4.99388e+02 Constr. rmsd 3.06422e-06 DD step 8210999 vol min/aver 0.298 load imb.: force 13.0% pme mesh/force 1.056 Step Time 8211000 16422.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46187e+03 2.43902e+04 1.81463e+04 2.00719e+02 3.52885e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60173e+04 -3.27948e+03 -2.57896e+05 6.16432e+02 -1.43813e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60705e+04 -8.77430e+04 2.23817e+05 3.00122e+02 -5.48592e+02 Constr. rmsd 3.06177e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8211999 vol min/aver 0.312! load imb.: force 11.9% pme mesh/force 1.128 Step Time 8212000 16424.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40986e+03 2.47956e+04 1.81512e+04 2.01904e+02 3.56130e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58911e+04 -2.60956e+03 -2.58866e+05 6.26098e+02 -1.43838e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63681e+04 -8.74702e+04 2.23898e+05 3.01715e+02 4.76375e+01 Constr. rmsd 3.09162e-06 DD step 8212999 vol min/aver 0.312 load imb.: force 8.8% pme mesh/force 1.183 Step Time 8213000 16426.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46580e+03 2.44465e+04 1.80274e+04 2.33342e+02 3.50788e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61176e+04 -1.91281e+03 -2.59295e+05 5.70801e+02 -1.43838e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51488e+04 -8.86896e+04 2.23967e+05 2.95188e+02 2.62396e+02 Constr. rmsd 2.92427e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8213999 vol min/aver 0.301! load imb.: force 10.7% pme mesh/force 1.156 Step Time 8214000 16428.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52299e+03 2.43900e+04 1.78590e+04 1.78468e+02 3.40488e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60209e+04 -2.40099e+03 -2.58956e+05 5.97394e+02 -1.44383e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49506e+04 -8.94324e+04 2.23991e+05 2.94127e+02 -2.22933e+02 Constr. rmsd 2.94306e-06 DD step 8214999 vol min/aver 0.296 load imb.: force 11.1% pme mesh/force 1.144 Step Time 8215000 16430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51180e+03 2.45769e+04 1.80419e+04 1.98497e+02 3.53895e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61334e+04 -2.21186e+03 -2.59590e+05 6.07131e+02 -1.44193e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53223e+04 -8.88711e+04 2.24086e+05 2.96117e+02 1.91386e+02 Constr. rmsd 3.09777e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8215999 vol min/aver 0.312! load imb.: force 11.4% pme mesh/force 1.087 Step Time 8216000 16432.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48208e+03 2.39913e+04 1.80003e+04 1.59584e+02 3.50872e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60171e+04 -2.87162e+03 -2.59309e+05 5.70685e+02 -1.45451e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46836e+04 -9.07675e+04 2.24169e+05 2.92698e+02 -4.01399e+02 Constr. rmsd 2.89244e-06 DD step 8216999 vol min/aver 0.322 load imb.: force 11.4% pme mesh/force 1.127 Step Time 8217000 16434.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60553e+03 2.41894e+04 1.82016e+04 1.45357e+02 3.43182e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59497e+04 -2.96096e+03 -2.58701e+05 6.23294e+02 -1.44515e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47222e+04 -8.97932e+04 2.24178e+05 2.92905e+02 -4.12367e+02 Constr. rmsd 2.88608e-06 DD step 8217999 vol min/aver 0.310 load imb.: force 11.7% pme mesh/force 1.129 Step Time 8218000 16436.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49261e+03 2.41144e+04 1.81005e+04 1.83830e+02 3.46600e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62131e+04 -2.73411e+03 -2.58938e+05 5.91966e+02 -1.44510e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55135e+04 -8.89962e+04 2.24245e+05 2.97140e+02 -2.56440e+02 Constr. rmsd 3.05141e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 8218999 vol min/aver 0.305! load imb.: force 12.4% pme mesh/force 1.139 Step Time 8219000 16438.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52469e+03 2.42976e+04 1.80520e+04 1.77354e+02 3.40377e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60776e+04 -3.14695e+03 -2.58117e+05 6.36964e+02 -1.44093e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49974e+04 -8.90961e+04 2.24254e+05 2.94377e+02 -2.90365e+02 Constr. rmsd 2.89710e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8219999 vol min/aver 0.343! load imb.: force 12.4% pme mesh/force 1.094 Step Time 8220000 16440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54764e+03 2.42863e+04 1.81038e+04 2.01035e+02 3.44091e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62075e+04 -3.06928e+03 -2.58779e+05 6.01018e+02 -1.44460e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54915e+04 -8.89683e+04 2.24264e+05 2.97022e+02 -4.66709e+02 Constr. rmsd 3.08987e-06 DD step 8220999 vol min/aver 0.340 load imb.: force 8.4% pme mesh/force 1.098 Step Time 8221000 16442.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53822e+03 2.44562e+04 1.81046e+04 1.55763e+02 3.50796e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59589e+04 -1.55580e+03 -2.59996e+05 5.97712e+02 -1.44233e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54906e+04 -8.87425e+04 2.24432e+05 2.97017e+02 2.54100e+02 Constr. rmsd 2.97900e-06 DD step 8221999 vol min/aver 0.336 load imb.: force 9.7% pme mesh/force 1.085 Step Time 8222000 16444.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46488e+03 2.47510e+04 1.80182e+04 1.92364e+02 3.36225e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59512e+04 -2.30115e+03 -2.59035e+05 6.16042e+02 -1.43980e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46787e+04 -8.93015e+04 2.24444e+05 2.92672e+02 -4.21448e+00 Constr. rmsd 2.99527e-06 DD step 8222999 vol min/aver 0.342 load imb.: force 11.2% pme mesh/force 1.119 Step Time 8223000 16446.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63751e+03 2.43506e+04 1.79338e+04 2.24930e+02 3.52638e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63443e+04 -2.05963e+03 -2.59673e+05 6.31345e+02 -1.44084e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53814e+04 -8.87027e+04 2.24428e+05 2.96433e+02 1.52435e+02 Constr. rmsd 3.09592e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8223999 vol min/aver 0.314! load imb.: force 12.8% pme mesh/force 1.117 Step Time 8224000 16448.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60962e+03 2.41050e+04 1.81392e+04 2.21011e+02 3.42528e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64110e+04 -2.62134e+03 -2.59019e+05 6.37870e+02 -1.44091e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47292e+04 -8.93619e+04 2.24380e+05 2.92942e+02 -2.45743e+02 Constr. rmsd 3.06504e-06 DD step 8224999 vol min/aver 0.316 load imb.: force 12.7% pme mesh/force 1.084 Step Time 8225000 16450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45399e+03 2.41792e+04 1.81537e+04 1.96610e+02 3.42282e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63867e+04 -2.47182e+03 -2.59697e+05 6.08373e+02 -1.44768e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52964e+04 -8.94715e+04 2.24361e+05 2.95978e+02 -4.28383e+02 Constr. rmsd 3.10389e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8225999 vol min/aver 0.319! load imb.: force 11.5% pme mesh/force 1.096 Step Time 8226000 16452.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65923e+03 2.46497e+04 1.81106e+04 1.56749e+02 3.50666e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60680e+04 -2.30248e+03 -2.58933e+05 6.16855e+02 -1.43468e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53362e+04 -8.81314e+04 2.24465e+05 2.96191e+02 -2.07498e+01 Constr. rmsd 3.10517e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 8226999 vol min/aver 0.326! load imb.: force 11.1% pme mesh/force 1.119 Step Time 8227000 16454.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29693e+03 2.45446e+04 1.80690e+04 1.97758e+02 3.49960e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61344e+04 -2.10172e+03 -2.59809e+05 5.98231e+02 -1.44570e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49129e+04 -8.96569e+04 2.24500e+05 2.93926e+02 3.56365e+02 Constr. rmsd 2.90639e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8227999 vol min/aver 0.337! load imb.: force 11.1% pme mesh/force 1.130 Step Time 8228000 16456.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52778e+03 2.43055e+04 1.79305e+04 1.91789e+02 3.35220e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59378e+04 -2.00287e+03 -2.59962e+05 5.79957e+02 -1.45139e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57629e+04 -8.93760e+04 2.24530e+05 2.98475e+02 -4.59923e+02 Constr. rmsd 3.05667e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8228999 vol min/aver 0.315! load imb.: force 10.6% pme mesh/force 1.139 Step Time 8229000 16458.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69764e+03 2.45277e+04 1.79388e+04 2.06692e+02 3.43431e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60597e+04 -1.76201e+03 -2.59930e+05 5.87181e+02 -1.44240e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47414e+04 -8.94990e+04 2.24666e+05 2.93008e+02 4.98041e+01 Constr. rmsd 2.96874e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8229999 vol min/aver 0.324! load imb.: force 8.2% pme mesh/force 1.142 Step Time 8230000 16460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45608e+03 2.41377e+04 1.80165e+04 1.77620e+02 3.39097e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62324e+04 -2.23926e+03 -2.59934e+05 6.34495e+02 -1.45127e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49072e+04 -9.02201e+04 2.24634e+05 2.93895e+02 -1.66413e+02 Constr. rmsd 2.97888e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8230999 vol min/aver 0.329! load imb.: force 12.6% pme mesh/force 1.138 Step Time 8231000 16462.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49410e+03 2.42642e+04 1.79780e+04 1.94690e+02 3.53347e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61834e+04 -1.66898e+03 -2.59830e+05 6.09556e+02 -1.44242e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46154e+04 -8.96263e+04 2.24765e+05 2.92333e+02 3.13484e+02 Constr. rmsd 2.95875e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 8231999 vol min/aver 0.317! load imb.: force 12.3% pme mesh/force 1.150 Step Time 8232000 16464.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55503e+03 2.42437e+04 1.79890e+04 1.91063e+02 3.53291e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61597e+04 -1.38889e+03 -2.60299e+05 5.94109e+02 -1.44423e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50547e+04 -8.93681e+04 2.24836e+05 2.94684e+02 3.80287e+02 Constr. rmsd 3.07780e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 8232999 vol min/aver 0.298! load imb.: force 14.3% pme mesh/force 1.079 Step Time 8233000 16466.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46443e+03 2.41617e+04 1.79348e+04 2.44736e+02 3.42509e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62100e+04 -2.10115e+03 -2.59566e+05 6.07096e+02 -1.44619e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49808e+04 -8.96386e+04 2.24837e+05 2.94289e+02 -2.99077e+01 Constr. rmsd 2.93776e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8233999 vol min/aver 0.321! load imb.: force 10.6% pme mesh/force 1.111 Step Time 8234000 16468.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54254e+03 2.39913e+04 1.79897e+04 1.89277e+02 3.53944e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61997e+04 -1.27589e+03 -2.61221e+05 5.91313e+02 -1.45454e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46952e+04 -9.07585e+04 2.24880e+05 2.92760e+02 -7.07217e+01 Constr. rmsd 2.96358e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8234999 vol min/aver 0.311! load imb.: force 10.5% pme mesh/force 1.092 Step Time 8235000 16470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32575e+03 2.44005e+04 1.80846e+04 1.82516e+02 3.57008e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59716e+04 -2.18711e+03 -2.59338e+05 6.29884e+02 -1.44360e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54536e+04 -8.89062e+04 2.24756e+05 2.96820e+02 9.08031e+01 Constr. rmsd 3.05645e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 8235999 vol min/aver 0.296! load imb.: force 11.4% pme mesh/force 1.103 Step Time 8236000 16472.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39019e+03 2.46441e+04 1.80496e+04 1.73431e+02 3.52666e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60902e+04 -1.94771e+03 -2.58618e+05 6.11340e+02 -1.43080e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59438e+04 -8.71364e+04 2.24701e+05 2.99444e+02 4.35767e+02 Constr. rmsd 3.26636e-06 DD step 8236999 vol min/aver 0.307 load imb.: force 13.0% pme mesh/force 1.075 Step Time 8237000 16474.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44404e+03 2.47563e+04 1.80571e+04 1.65025e+02 3.39007e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61465e+04 -1.97966e+03 -2.58687e+05 5.65612e+02 -1.43142e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55513e+04 -8.75903e+04 2.24754e+05 2.97342e+02 8.47819e+01 Constr. rmsd 3.09568e-06 DD step 8237999 vol min/aver 0.310 load imb.: force 12.7% pme mesh/force 1.077 Step Time 8238000 16476.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45040e+03 2.40931e+04 1.80703e+04 2.03055e+02 3.46326e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61491e+04 -2.49277e+03 -2.59217e+05 6.38778e+02 -1.44641e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48020e+04 -8.98392e+04 2.24637e+05 2.93332e+02 -8.34301e+01 Constr. rmsd 2.99985e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 8238999 vol min/aver 0.321! load imb.: force 9.6% pme mesh/force 1.098 Step Time 8239000 16478.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38551e+03 2.44756e+04 1.80586e+04 1.73121e+02 3.47113e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62948e+04 -1.84497e+03 -2.59182e+05 6.36456e+02 -1.43531e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53683e+04 -8.81630e+04 2.24722e+05 2.96363e+02 2.67659e+02 Constr. rmsd 2.94649e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 8239999 vol min/aver 0.331! load imb.: force 10.1% pme mesh/force 1.068 Step Time 8240000 16480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45169e+03 2.41805e+04 1.81119e+04 1.88457e+02 3.40959e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61948e+04 -3.15487e+03 -2.57967e+05 6.64075e+02 -1.43921e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51295e+04 -8.87919e+04 2.24692e+05 2.95085e+02 -2.85726e+02 Constr. rmsd 2.90599e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8240999 vol min/aver 0.326! load imb.: force 11.0% pme mesh/force 1.110 Step Time 8241000 16482.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54408e+03 2.40186e+04 1.77795e+04 2.05456e+02 3.37879e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62968e+04 -2.43361e+03 -2.59060e+05 6.03009e+02 -1.44667e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56038e+04 -8.90634e+04 2.24743e+05 2.97623e+02 -3.32897e+01 Constr. rmsd 3.04217e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8241999 vol min/aver 0.335! load imb.: force 10.8% pme mesh/force 1.064 Step Time 8242000 16484.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61556e+03 2.38943e+04 1.80921e+04 1.63092e+02 3.46104e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63231e+04 -2.06297e+03 -2.58956e+05 5.79855e+02 -1.43890e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56236e+04 -8.82666e+04 2.24787e+05 2.97729e+02 -4.29469e+01 Constr. rmsd 3.08431e-06 DD step 8242999 vol min/aver 0.317 load imb.: force 9.8% pme mesh/force 1.124 Step Time 8243000 16486.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52478e+03 2.47600e+04 1.79373e+04 1.97012e+02 3.41203e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61550e+04 -2.54335e+03 -2.59479e+05 6.46198e+02 -1.44390e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55002e+04 -8.88898e+04 2.24893e+05 2.97069e+02 -3.51157e+02 Constr. rmsd 3.08863e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 8243999 vol min/aver 0.292! load imb.: force 9.4% pme mesh/force 1.092 Step Time 8244000 16488.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51705e+03 2.43236e+04 1.79062e+04 2.15882e+02 3.47559e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62186e+04 -2.56651e+03 -2.58707e+05 6.04863e+02 -1.44011e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51779e+04 -8.88334e+04 2.25002e+05 2.95344e+02 -1.68936e+02 Constr. rmsd 2.93187e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 8244999 vol min/aver 0.310! load imb.: force 10.0% pme mesh/force 1.125 Step Time 8245000 16490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49816e+03 2.45094e+04 1.80275e+04 2.22988e+02 3.41630e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61727e+04 -2.28142e+03 -2.59218e+05 6.61009e+02 -1.43992e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54723e+04 -8.85194e+04 2.25114e+05 2.96920e+02 -1.84766e+02 Constr. rmsd 2.99752e-06 DD step 8245999 vol min/aver 0.307 load imb.: force 11.1% pme mesh/force 1.110 Step Time 8246000 16492.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51455e+03 2.42167e+04 1.79543e+04 2.13081e+02 3.57699e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61404e+04 -2.09602e+03 -2.59279e+05 6.69126e+02 -1.44090e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55613e+04 -8.85284e+04 2.25191e+05 2.97396e+02 1.94314e+02 Constr. rmsd 3.08621e-06 DD step 8246999 vol min/aver 0.298 load imb.: force 21.6% pme mesh/force 1.019 Step Time 8247000 16494.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53059e+03 2.41602e+04 1.80562e+04 1.89425e+02 3.55452e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62515e+04 -2.25146e+03 -2.58891e+05 6.74170e+02 -1.43726e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56255e+04 -8.81001e+04 2.25014e+05 2.97739e+02 7.51429e+01 Constr. rmsd 3.14632e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 8247999 vol min/aver 0.303! load imb.: force 15.4% pme mesh/force 1.083 Step Time 8248000 16496.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56551e+03 2.41485e+04 1.79608e+04 1.94502e+02 3.51488e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61944e+04 -2.56917e+03 -2.58282e+05 6.22410e+02 -1.43651e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58906e+04 -8.77600e+04 2.25076e+05 2.99159e+02 -3.51619e+02 Constr. rmsd 2.99197e-06 DD step 8248999 vol min/aver 0.308 load imb.: force 12.5% pme mesh/force 1.101 Step Time 8249000 16498.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58151e+03 2.42188e+04 1.78945e+04 2.10781e+02 3.42088e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64909e+04 -2.53246e+03 -2.58764e+05 5.91247e+02 -1.43888e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51207e+04 -8.87672e+04 2.25256e+05 2.95038e+02 -2.56328e+02 Constr. rmsd 2.98267e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8249999 vol min/aver 0.308! load imb.: force 10.3% pme mesh/force 1.105 Step Time 8250000 16500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49762e+03 2.40700e+04 1.79105e+04 1.73315e+02 3.34502e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60665e+04 -2.38098e+03 -2.59154e+05 6.05522e+02 -1.44867e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51041e+04 -8.97626e+04 2.25072e+05 2.94949e+02 -1.57006e+02 Constr. rmsd 2.95216e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8250999 vol min/aver 0.324! load imb.: force 10.4% pme mesh/force 1.162 Step Time 8251000 16502.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36123e+03 2.40545e+04 1.78835e+04 1.81879e+02 3.47427e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63018e+04 -1.86805e+03 -2.59630e+05 6.02282e+02 -1.44639e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44231e+04 -9.02158e+04 2.25175e+05 2.91304e+02 8.12048e+01 Constr. rmsd 2.94893e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8251999 vol min/aver 0.325! load imb.: force 11.1% pme mesh/force 1.141 Step Time 8252000 16504.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57979e+03 2.42927e+04 1.80087e+04 2.01909e+02 3.37149e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62011e+04 -1.60236e+03 -2.60262e+05 6.34346e+02 -1.44575e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51520e+04 -8.94227e+04 2.25307e+05 2.95205e+02 -5.50808e+01 Constr. rmsd 2.96809e-06 DD step 8252999 vol min/aver 0.341 load imb.: force 9.6% pme mesh/force 1.127 Step Time 8253000 16506.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43663e+03 2.43314e+04 1.79165e+04 1.44318e+02 3.39766e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61027e+04 -3.41402e+03 -2.58490e+05 6.54320e+02 -1.44921e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64086e+04 -8.85123e+04 2.25435e+05 3.01931e+02 -1.00661e+02 Constr. rmsd 2.98480e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 8253999 vol min/aver 0.337! load imb.: force 9.6% pme mesh/force 1.134 Step Time 8254000 16508.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59827e+03 2.42808e+04 1.78767e+04 1.75491e+02 3.47872e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60869e+04 -3.08372e+03 -2.58372e+05 6.42298e+02 -1.44317e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52935e+04 -8.90232e+04 2.25527e+05 2.95962e+02 -1.44919e+02 Constr. rmsd 3.03125e-06 DD step 8254999 vol min/aver 0.344 load imb.: force 9.4% pme mesh/force 1.071 Step Time 8255000 16510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45216e+03 2.41767e+04 1.77635e+04 1.80221e+02 3.47420e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60136e+04 -2.62641e+03 -2.58566e+05 5.89522e+02 -1.44542e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52560e+04 -8.92862e+04 2.25468e+05 2.95762e+02 1.40275e+02 Constr. rmsd 2.87074e-06 DD step 8255999 vol min/aver 0.323 load imb.: force 18.7% pme mesh/force 1.043 Step Time 8256000 16512.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55794e+03 2.43403e+04 1.79906e+04 1.77504e+02 3.38682e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61743e+04 -2.62179e+03 -2.59270e+05 6.26752e+02 -1.44638e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53623e+04 -8.92754e+04 2.25616e+05 2.96331e+02 -1.69211e+02 Constr. rmsd 3.02151e-06 DD step 8256999 vol min/aver 0.306 load imb.: force 11.5% pme mesh/force 1.110 Step Time 8257000 16514.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60239e+03 2.41981e+04 1.78407e+04 1.78894e+02 3.37346e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61572e+04 -2.54930e+03 -2.59071e+05 6.45537e+02 -1.44624e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47088e+04 -8.99156e+04 2.25695e+05 2.92833e+02 -4.45603e+02 Constr. rmsd 3.07885e-06 DD step 8257999 vol min/aver 0.319 load imb.: force 10.3% pme mesh/force 1.116 Step Time 8258000 16516.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46274e+03 2.42981e+04 1.77640e+04 1.79275e+02 3.36793e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58071e+04 -2.32295e+03 -2.58729e+05 6.35231e+02 -1.44538e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46920e+04 -8.98458e+04 2.25703e+05 2.92743e+02 -3.53866e+02 Constr. rmsd 2.91134e-06 DD step 8258999 vol min/aver 0.321 load imb.: force 10.0% pme mesh/force 1.122 Step Time 8259000 16518.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42533e+03 2.41764e+04 1.77177e+04 1.78935e+02 3.46691e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61862e+04 -3.14805e+03 -2.57767e+05 5.97436e+02 -1.44166e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47953e+04 -8.93705e+04 2.25717e+05 2.93296e+02 2.09524e+02 Constr. rmsd 3.16288e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 8259999 vol min/aver 0.320! load imb.: force 11.9% pme mesh/force 1.106 Step Time 8260000 16520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48796e+03 2.43627e+04 1.78619e+04 1.90035e+02 3.50496e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60214e+04 -2.77230e+03 -2.58597e+05 5.79020e+02 -1.44361e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52607e+04 -8.91003e+04 2.25774e+05 2.95787e+02 -2.83162e+01 Constr. rmsd 3.09224e-06 DD step 8260999 vol min/aver 0.314 load imb.: force 10.6% pme mesh/force 1.074 Step Time 8261000 16522.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42501e+03 2.40924e+04 1.78730e+04 1.91211e+02 3.44836e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61658e+04 -2.46876e+03 -2.60082e+05 5.81828e+02 -1.45773e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47772e+04 -9.09956e+04 2.25866e+05 2.93199e+02 2.64236e+02 Constr. rmsd 2.93449e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 8261999 vol min/aver 0.302! load imb.: force 12.3% pme mesh/force 1.077 Step Time 8262000 16524.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56457e+03 2.37164e+04 1.77338e+04 1.69030e+02 3.46255e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62176e+04 -2.64144e+03 -2.59786e+05 6.00272e+02 -1.45963e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45892e+04 -9.13739e+04 2.25932e+05 2.92193e+02 -8.53986e+01 Constr. rmsd 2.93962e-06 DD step 8262999 vol min/aver 0.294 load imb.: force 10.7% pme mesh/force 1.116 Step Time 8263000 16526.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50168e+03 2.41217e+04 1.78821e+04 1.88647e+02 3.44394e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61360e+04 -3.15033e+03 -2.59227e+05 6.10006e+02 -1.45493e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46699e+04 -9.08229e+04 2.26063e+05 2.92625e+02 -8.52480e+01 Constr. rmsd 2.93074e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8263999 vol min/aver 0.313! load imb.: force 11.6% pme mesh/force 1.082 Step Time 8264000 16528.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45351e+03 2.46463e+04 1.80225e+04 2.10064e+02 3.43079e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58947e+04 -2.85964e+03 -2.58614e+05 6.20321e+02 -1.44196e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47209e+04 -8.94748e+04 2.26064e+05 2.92898e+02 -9.25832e+01 Constr. rmsd 3.06151e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8264999 vol min/aver 0.301! load imb.: force 12.0% pme mesh/force 1.131 Step Time 8265000 16530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60109e+03 2.41352e+04 1.78491e+04 1.90491e+02 3.40430e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58331e+04 -2.39150e+03 -2.59420e+05 6.14595e+02 -1.45184e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52531e+04 -8.99309e+04 2.25942e+05 2.95746e+02 1.35441e+02 Constr. rmsd 2.96580e-06 DD step 8265999 vol min/aver 0.294 load imb.: force 8.2% pme mesh/force 1.137 Step Time 8266000 16532.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42943e+03 2.42746e+04 1.78405e+04 1.74656e+02 3.42798e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59601e+04 -2.70064e+03 -2.58441e+05 6.06508e+02 -1.44428e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53579e+04 -8.90700e+04 2.26154e+05 2.96307e+02 2.74277e+02 Constr. rmsd 2.97588e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8266999 vol min/aver 0.313! load imb.: force 11.1% pme mesh/force 1.144 Step Time 8267000 16534.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41195e+03 2.44149e+04 1.81222e+04 1.92818e+02 3.42778e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60728e+04 -2.37024e+03 -2.59472e+05 6.18834e+02 -1.44581e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54977e+04 -8.90830e+04 2.26166e+05 2.97056e+02 1.96622e+02 Constr. rmsd 2.99328e-06 DD step 8267999 vol min/aver 0.297 load imb.: force 9.8% pme mesh/force 1.113 Step Time 8268000 16536.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48119e+03 2.43544e+04 1.80960e+04 1.63807e+02 3.43937e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60565e+04 -1.92287e+03 -2.59274e+05 6.43376e+02 -1.43962e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52148e+04 -8.87473e+04 2.26096e+05 2.95541e+02 5.49736e+02 Constr. rmsd 3.01935e-06 DD step 8268999 vol min/aver 0.301 load imb.: force 10.1% pme mesh/force 1.134 Step Time 8269000 16538.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43255e+03 2.44311e+04 1.77093e+04 1.70285e+02 3.28582e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60172e+04 -2.16512e+03 -2.59626e+05 6.18171e+02 -1.45127e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55189e+04 -8.96077e+04 2.26057e+05 2.97169e+02 -2.11865e+02 Constr. rmsd 3.08706e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8269999 vol min/aver 0.313! load imb.: force 9.3% pme mesh/force 1.104 Step Time 8270000 16540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44299e+03 2.42522e+04 1.78358e+04 1.67302e+02 3.47518e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65230e+04 -2.53736e+03 -2.58814e+05 5.96066e+02 -1.44059e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49217e+04 -8.91371e+04 2.26079e+05 2.93972e+02 -2.23404e+02 Constr. rmsd 2.98893e-06 DD step 8270999 vol min/aver 0.316 load imb.: force 10.0% pme mesh/force 1.159 Step Time 8271000 16542.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56546e+03 2.44593e+04 1.79407e+04 1.86678e+02 3.46777e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59466e+04 -3.17187e+03 -2.58308e+05 5.85969e+02 -1.44328e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56983e+04 -8.86294e+04 2.26257e+05 2.98129e+02 2.03770e+02 Constr. rmsd 3.15217e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8271999 vol min/aver 0.329! load imb.: force 9.7% pme mesh/force 1.194 Step Time 8272000 16544.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70147e+03 2.46188e+04 1.81459e+04 1.55667e+02 3.43337e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60323e+04 -2.58037e+03 -2.58651e+05 6.24439e+02 -1.43520e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55203e+04 -8.79994e+04 2.26305e+05 2.97176e+02 -8.17116e-01 Constr. rmsd 2.91612e-06 DD step 8272999 vol min/aver 0.327 load imb.: force 11.4% pme mesh/force 1.107 Step Time 8273000 16546.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37752e+03 2.46214e+04 1.79540e+04 1.78999e+02 3.33394e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60839e+04 -2.65511e+03 -2.58938e+05 5.99813e+02 -1.44444e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55196e+04 -8.89242e+04 2.26250e+05 2.97173e+02 -2.50545e+02 Constr. rmsd 2.91999e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8273999 vol min/aver 0.308! load imb.: force 11.2% pme mesh/force 1.118 Step Time 8274000 16548.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51713e+03 2.42865e+04 1.78908e+04 1.80930e+02 3.42172e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62679e+04 -2.42374e+03 -2.58410e+05 6.00778e+02 -1.43668e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51049e+04 -8.85632e+04 2.26221e+05 2.94953e+02 -8.38759e+01 Constr. rmsd 3.03502e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8274999 vol min/aver 0.312! load imb.: force 9.1% pme mesh/force 1.077 Step Time 8275000 16550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54257e+03 2.41677e+04 1.80093e+04 1.43009e+02 3.45813e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59431e+04 -3.12553e+03 -2.58241e+05 5.84468e+02 -1.44518e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49694e+04 -8.95490e+04 2.26284e+05 2.94228e+02 -5.55877e+02 Constr. rmsd 3.06593e-06 DD step 8275999 vol min/aver 0.289 load imb.: force 11.6% pme mesh/force 1.105 Step Time 8276000 16552.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41424e+03 2.39878e+04 1.80240e+04 1.57093e+02 3.52723e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59483e+04 -1.80747e+03 -2.59230e+05 6.40060e+02 -1.44338e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52468e+04 -8.90915e+04 2.26373e+05 2.95713e+02 5.49169e+02 Constr. rmsd 3.05316e-06 DD step 8276999 vol min/aver 0.305 load imb.: force 13.9% pme mesh/force 1.083 Step Time 8277000 16554.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52941e+03 2.43371e+04 1.79535e+04 1.91878e+02 3.45573e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64440e+04 -2.94627e+03 -2.59022e+05 6.21625e+02 -1.44435e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49325e+04 -8.95028e+04 2.26466e+05 2.94030e+02 -2.40414e+02 Constr. rmsd 2.97172e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8277999 vol min/aver 0.312! load imb.: force 9.5% pme mesh/force 1.072 Step Time 8278000 16556.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60065e+03 2.43525e+04 1.79705e+04 1.69389e+02 3.37460e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62437e+04 -2.26964e+03 -2.59797e+05 6.50241e+02 -1.44705e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48239e+04 -8.98810e+04 2.26591e+05 2.93449e+02 -1.73039e+02 Constr. rmsd 2.97248e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8278999 vol min/aver 0.304! load imb.: force 9.3% pme mesh/force 1.103 Step Time 8279000 16558.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56186e+03 2.43855e+04 1.80590e+04 1.53312e+02 3.38366e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61145e+04 -2.50563e+03 -2.58836e+05 6.19898e+02 -1.44064e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55817e+04 -8.84821e+04 2.26614e+05 2.97505e+02 2.23451e+02 Constr. rmsd 3.05439e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8279999 vol min/aver 0.316! load imb.: force 12.3% pme mesh/force 1.126 Step Time 8280000 16560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37655e+03 2.44230e+04 1.79048e+04 2.17049e+02 3.44468e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60296e+04 -2.61394e+03 -2.58987e+05 6.36173e+02 -1.44569e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47171e+04 -8.98522e+04 2.26518e+05 2.92878e+02 1.77413e+00 Constr. rmsd 3.09175e-06 DD step 8280999 vol min/aver 0.307 load imb.: force 8.5% pme mesh/force 1.106 Step Time 8281000 16562.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54944e+03 2.43517e+04 1.82108e+04 2.22084e+02 3.45357e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61577e+04 -2.93836e+03 -2.58716e+05 6.62096e+02 -1.44047e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52532e+04 -8.87936e+04 2.26681e+05 2.95747e+02 1.81703e+02 Constr. rmsd 3.10542e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 8281999 vol min/aver 0.313! load imb.: force 8.5% pme mesh/force 1.121 Step Time 8282000 16564.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37858e+03 2.42175e+04 1.79295e+04 1.96436e+02 3.41364e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59866e+04 -2.64243e+03 -2.58809e+05 6.03723e+02 -1.44726e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47138e+04 -9.00121e+04 2.26654e+05 2.92860e+02 -3.99165e+02 Constr. rmsd 2.99235e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8282999 vol min/aver 0.319! load imb.: force 9.5% pme mesh/force 1.086 Step Time 8283000 16566.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46699e+03 2.42874e+04 1.78835e+04 1.77409e+02 3.35881e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57691e+04 -2.18950e+03 -2.59430e+05 6.25875e+02 -1.45050e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46989e+04 -9.03512e+04 2.26715e+05 2.92780e+02 -2.13029e+02 Constr. rmsd 2.96597e-06 DD step 8283999 vol min/aver 0.306 load imb.: force 9.4% pme mesh/force 1.107 Step Time 8284000 16568.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56443e+03 2.46217e+04 1.79122e+04 1.85451e+02 3.34457e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58265e+04 -1.39478e+03 -2.60466e+05 6.44314e+02 -1.44762e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50131e+04 -8.97486e+04 2.26798e+05 2.94462e+02 -2.10948e+02 Constr. rmsd 3.09391e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8284999 vol min/aver 0.319! load imb.: force 11.8% pme mesh/force 1.115 Step Time 8285000 16570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51486e+03 2.39750e+04 1.76888e+04 1.93700e+02 3.42641e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61738e+04 -2.23662e+03 -2.59881e+05 6.21704e+02 -1.45524e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49889e+04 -9.05347e+04 2.26706e+05 2.94332e+02 8.78742e+01 Constr. rmsd 2.98810e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8285999 vol min/aver 0.317! load imb.: force 13.9% pme mesh/force 1.099 Step Time 8286000 16572.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50054e+03 2.44398e+04 1.79588e+04 1.97596e+02 3.38806e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59568e+04 -2.49860e+03 -2.58907e+05 6.20234e+02 -1.44344e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51674e+04 -8.91769e+04 2.26833e+05 2.95287e+02 -5.88998e+01 Constr. rmsd 2.97967e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8286999 vol min/aver 0.327! load imb.: force 9.2% pme mesh/force 1.124 Step Time 8287000 16574.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24971e+03 2.46574e+04 1.80076e+04 1.56323e+02 3.47277e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58368e+04 -1.75599e+03 -2.59636e+05 6.01435e+02 -1.44410e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52770e+04 -8.91332e+04 2.26884e+05 2.95874e+02 1.97586e+02 Constr. rmsd 3.00689e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8287999 vol min/aver 0.341! load imb.: force 10.5% pme mesh/force 1.100 Step Time 8288000 16576.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35106e+03 2.43999e+04 1.78894e+04 1.78335e+02 3.28267e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58307e+04 -2.12957e+03 -2.58889e+05 6.32295e+02 -1.44454e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51120e+04 -8.93418e+04 2.26717e+05 2.94991e+02 -1.39912e+02 Constr. rmsd 2.76051e-06 DD step 8288999 vol min/aver 0.329 load imb.: force 10.2% pme mesh/force 1.129 Step Time 8289000 16578.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58909e+03 2.43198e+04 1.80056e+04 1.74902e+02 3.45987e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59902e+04 -2.44350e+03 -2.58576e+05 6.49863e+02 -1.43830e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47147e+04 -8.91158e+04 2.26943e+05 2.92864e+02 2.96875e+02 Constr. rmsd 3.07667e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8289999 vol min/aver 0.333! load imb.: force 15.0% pme mesh/force 1.118 Step Time 8290000 16580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50211e+03 2.44609e+04 1.79822e+04 1.61177e+02 3.43397e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61996e+04 -2.51898e+03 -2.58925e+05 6.94666e+02 -1.44009e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51641e+04 -8.88448e+04 2.26948e+05 2.95270e+02 -1.26028e+02 Constr. rmsd 2.90450e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8290999 vol min/aver 0.338! load imb.: force 10.8% pme mesh/force 1.123 Step Time 8291000 16582.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37753e+03 2.44279e+04 1.79466e+04 2.29617e+02 3.43642e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60049e+04 -1.29792e+03 -2.61071e+05 6.54240e+02 -1.45292e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61161e+04 -8.91759e+04 2.26966e+05 3.00366e+02 6.40828e+02 Constr. rmsd 2.97956e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8291999 vol min/aver 0.348! load imb.: force 13.5% pme mesh/force 1.099 Step Time 8292000 16584.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48716e+03 2.42580e+04 1.80995e+04 2.09480e+02 3.52100e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59315e+04 -1.91150e+03 -2.59084e+05 6.35900e+02 -1.43853e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55993e+04 -8.82540e+04 2.26967e+05 2.97599e+02 3.09790e+02 Constr. rmsd 3.06860e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8292999 vol min/aver 0.340! load imb.: force 10.8% pme mesh/force 1.045 Step Time 8293000 16586.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57418e+03 2.44896e+04 1.80948e+04 1.90699e+02 3.38155e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59556e+04 -2.04252e+03 -2.59520e+05 6.31260e+02 -1.44245e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51772e+04 -8.90681e+04 2.27185e+05 2.95340e+02 -1.67149e+01 Constr. rmsd 2.89079e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8293999 vol min/aver 0.335! load imb.: force 7.8% pme mesh/force 1.092 Step Time 8294000 16588.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43629e+03 2.46349e+04 1.79040e+04 2.13751e+02 3.42216e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59906e+04 -2.43023e+03 -2.58991e+05 6.65752e+02 -1.44154e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51386e+04 -8.90152e+04 2.27239e+05 2.95134e+02 1.03791e+02 Constr. rmsd 3.02378e-06 DD step 8294999 vol min/aver 0.305 load imb.: force 10.4% pme mesh/force 1.123 Step Time 8295000 16590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49487e+03 2.42497e+04 1.79289e+04 2.10064e+02 3.43680e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57537e+04 -2.77392e+03 -2.58741e+05 6.31396e+02 -1.44810e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55369e+04 -8.92730e+04 2.27194e+05 2.97265e+02 1.10535e+02 Constr. rmsd 2.90729e-06 DD step 8295999 vol min/aver 0.309 load imb.: force 10.4% pme mesh/force 1.072 Step Time 8296000 16592.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56600e+03 2.44925e+04 1.80791e+04 1.83909e+02 3.38595e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58745e+04 -2.31984e+03 -2.58963e+05 6.00893e+02 -1.44100e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56192e+04 -8.84809e+04 2.27223e+05 2.97706e+02 -6.06517e+01 Constr. rmsd 3.06792e-06 DD step 8296999 vol min/aver 0.319 load imb.: force 13.0% pme mesh/force 1.099 Step Time 8297000 16594.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53253e+03 2.40918e+04 1.81257e+04 1.74141e+02 3.56425e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60285e+04 -2.57684e+03 -2.59215e+05 6.39550e+02 -1.44635e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55725e+04 -8.90626e+04 2.27197e+05 2.97456e+02 -5.91949e+01 Constr. rmsd 3.00005e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8297999 vol min/aver 0.320! load imb.: force 10.4% pme mesh/force 1.089 Step Time 8298000 16596.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38498e+03 2.42021e+04 1.79410e+04 1.73825e+02 3.46274e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60551e+04 -2.18649e+03 -2.59357e+05 5.95008e+02 -1.44729e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50211e+04 -8.97075e+04 2.27248e+05 2.94505e+02 5.20561e+02 Constr. rmsd 2.99500e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 8298999 vol min/aver 0.320! load imb.: force 13.0% pme mesh/force 1.145 Step Time 8299000 16598.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55450e+03 2.45252e+04 1.79603e+04 1.75560e+02 3.37629e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59899e+04 -2.91491e+03 -2.58439e+05 6.09966e+02 -1.44162e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56757e+04 -8.84867e+04 2.27353e+05 2.98008e+02 -4.98612e+01 Constr. rmsd 3.12841e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8299999 vol min/aver 0.328! load imb.: force 11.9% pme mesh/force 1.117 Step Time 8300000 16600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44718e+03 2.43364e+04 1.79085e+04 1.75329e+02 3.48107e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59426e+04 -2.29192e+03 -2.59849e+05 6.07386e+02 -1.45242e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55207e+04 -8.97217e+04 2.27399e+05 2.97178e+02 7.46502e+01 Constr. rmsd 2.99877e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 8300999 vol min/aver 0.313! load imb.: force 9.8% pme mesh/force 1.081 Step Time 8301000 16602.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43763e+03 2.44646e+04 1.81482e+04 2.29175e+02 3.51122e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58046e+04 -2.77930e+03 -2.58538e+05 6.00040e+02 -1.44121e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57707e+04 -8.83506e+04 2.27321e+05 2.98517e+02 2.88252e+02 Constr. rmsd 3.00334e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8301999 vol min/aver 0.330! load imb.: force 7.5% pme mesh/force 1.109 Step Time 8302000 16604.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41276e+03 2.44072e+04 1.78993e+04 1.68271e+02 3.49076e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58888e+04 -2.22235e+03 -2.58948e+05 6.26590e+02 -1.44277e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50011e+04 -8.92755e+04 2.27253e+05 2.94398e+02 3.40745e+02 Constr. rmsd 2.96827e-06 DD step 8302999 vol min/aver 0.320 load imb.: force 11.1% pme mesh/force 1.112 Step Time 8303000 16606.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55488e+03 2.44177e+04 1.81099e+04 1.59270e+02 3.47937e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56505e+04 -1.68227e+03 -2.58912e+05 6.24568e+02 -1.43598e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56956e+04 -8.79021e+04 2.27287e+05 2.98115e+02 2.02348e+02 Constr. rmsd 3.10295e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8303999 vol min/aver 0.329! load imb.: force 10.2% pme mesh/force 1.094 Step Time 8304000 16608.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32788e+03 2.43112e+04 1.77988e+04 1.98700e+02 3.37532e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59224e+04 -2.83279e+03 -2.58070e+05 6.36520e+02 -1.44332e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51098e+04 -8.92225e+04 2.27397e+05 2.94979e+02 4.31554e+02 Constr. rmsd 3.06934e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8304999 vol min/aver 0.319! load imb.: force 10.0% pme mesh/force 1.117 Step Time 8305000 16610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51311e+03 2.44196e+04 1.79082e+04 2.17455e+02 3.51852e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59580e+04 -2.35588e+03 -2.59025e+05 6.45617e+02 -1.44201e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.39679e+04 -9.02328e+04 2.27474e+05 2.88867e+02 -1.89116e+02 Constr. rmsd 3.00548e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8305999 vol min/aver 0.332! load imb.: force 10.1% pme mesh/force 1.114 Step Time 8306000 16612.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66165e+03 2.41477e+04 1.79433e+04 1.70444e+02 3.50406e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58230e+04 -2.79391e+03 -2.58644e+05 6.33879e+02 -1.44554e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41432e+04 -9.04112e+04 2.27580e+05 2.89805e+02 -1.78662e+02 Constr. rmsd 2.93963e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8306999 vol min/aver 0.317! load imb.: force 10.2% pme mesh/force 1.136 Step Time 8307000 16614.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39372e+03 2.38558e+04 1.81619e+04 1.86640e+02 3.43751e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56569e+04 -2.40284e+03 -2.58906e+05 6.12158e+02 -1.45004e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47958e+04 -9.02087e+04 2.27477e+05 2.93299e+02 -1.50549e+02 Constr. rmsd 2.99198e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8307999 vol min/aver 0.329! load imb.: force 14.9% pme mesh/force 1.145 Step Time 8308000 16616.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45892e+03 2.42137e+04 1.79629e+04 1.64239e+02 3.38764e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55513e+04 -1.84502e+03 -2.59251e+05 6.11793e+02 -1.44746e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48759e+04 -8.98697e+04 2.27521e+05 2.93727e+02 -1.77781e+02 Constr. rmsd 3.09556e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8308999 vol min/aver 0.336! load imb.: force 15.8% pme mesh/force 1.081 Step Time 8309000 16618.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36806e+03 2.42266e+04 1.79810e+04 1.98377e+02 3.42645e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56927e+04 -2.70258e+03 -2.58073e+05 6.61680e+02 -1.44221e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59505e+04 -8.82702e+04 2.27454e+05 2.99479e+02 1.17708e+02 Constr. rmsd 3.04321e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8309999 vol min/aver 0.320! load imb.: force 16.9% pme mesh/force 1.094 Step Time 8310000 16620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63546e+03 2.44437e+04 1.80471e+04 1.68846e+02 3.54980e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61464e+04 -2.41327e+03 -2.58675e+05 6.05142e+02 -1.43492e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51613e+04 -8.83311e+04 2.27706e+05 2.95255e+02 5.07970e+02 Constr. rmsd 2.96249e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8310999 vol min/aver 0.327! load imb.: force 11.5% pme mesh/force 1.062 Step Time 8311000 16622.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56309e+03 2.39963e+04 1.77503e+04 1.69940e+02 3.48287e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60789e+04 -2.55009e+03 -2.58797e+05 6.10267e+02 -1.44695e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63719e+04 -8.83234e+04 2.27755e+05 3.01735e+02 2.03951e+02 Constr. rmsd 3.08167e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8311999 vol min/aver 0.332! load imb.: force 9.6% pme mesh/force 1.087 Step Time 8312000 16624.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47667e+03 2.48781e+04 1.78722e+04 1.81372e+02 3.55249e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61306e+04 -1.70512e+03 -2.59499e+05 5.90069e+02 -1.43522e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59390e+04 -8.75834e+04 2.27745e+05 2.99418e+02 5.79218e+02 Constr. rmsd 3.03095e-06 DD step 8312999 vol min/aver 0.328 load imb.: force 9.6% pme mesh/force 1.103 Step Time 8313000 16626.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68183e+03 2.42247e+04 1.79536e+04 1.88290e+02 3.48675e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62189e+04 -2.55490e+03 -2.58423e+05 6.24378e+02 -1.43600e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56506e+04 -8.79492e+04 2.27822e+05 2.97874e+02 -1.02243e+02 Constr. rmsd 3.18697e-06 DD step 8313999 vol min/aver 0.336 load imb.: force 8.9% pme mesh/force 1.099 Step Time 8314000 16628.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55499e+03 2.47173e+04 1.79952e+04 2.01943e+02 3.42893e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58055e+04 -2.73973e+03 -2.57786e+05 6.25953e+02 -1.43196e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55329e+04 -8.76634e+04 2.27794e+05 2.97244e+02 1.18981e+02 Constr. rmsd 2.91559e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8314999 vol min/aver 0.341! load imb.: force 14.0% pme mesh/force 1.105 Step Time 8315000 16630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41256e+03 2.46306e+04 1.80825e+04 1.91720e+02 3.52525e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58637e+04 -2.30069e+03 -2.58897e+05 6.11156e+02 -1.43880e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54716e+04 -8.84085e+04 2.27906e+05 2.96916e+02 4.16718e+02 Constr. rmsd 3.04931e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 8315999 vol min/aver 0.337! load imb.: force 10.2% pme mesh/force 1.092 Step Time 8316000 16632.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29873e+03 2.40227e+04 1.80030e+04 2.17801e+02 3.49926e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59937e+04 -2.44864e+03 -2.59377e+05 6.17142e+02 -1.45173e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54498e+04 -8.97230e+04 2.27981e+05 2.96799e+02 5.04383e+02 Constr. rmsd 2.85920e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 8316999 vol min/aver 0.343! load imb.: force 14.7% pme mesh/force 1.065 Step Time 8317000 16634.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44938e+03 2.37882e+04 1.79145e+04 1.30385e+02 3.43170e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59040e+04 -2.41596e+03 -2.59420e+05 6.21141e+02 -1.45597e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53910e+04 -9.02058e+04 2.28034e+05 2.96484e+02 5.05412e+01 Constr. rmsd 3.04344e-06 DD step 8317999 vol min/aver 0.352 load imb.: force 10.9% pme mesh/force 1.051 Step Time 8318000 16636.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43997e+03 2.41451e+04 1.78750e+04 2.15077e+02 3.42727e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59326e+04 -2.07304e+03 -2.59070e+05 6.30063e+02 -1.44478e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56073e+04 -8.88708e+04 2.28042e+05 2.97642e+02 -6.42349e+01 Constr. rmsd 3.04242e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 8318999 vol min/aver 0.329! load imb.: force 12.9% pme mesh/force 1.035 Step Time 8319000 16638.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51563e+03 2.43292e+04 1.80857e+04 1.59147e+02 3.50568e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59280e+04 -2.04493e+03 -2.59079e+05 5.74729e+02 -1.44026e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56431e+04 -8.83827e+04 2.28072e+05 2.97834e+02 9.66035e+01 Constr. rmsd 3.01649e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 8319999 vol min/aver 0.337! load imb.: force 8.4% pme mesh/force 1.128 Step Time 8320000 16640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66416e+03 2.43653e+04 1.78298e+04 1.65514e+02 3.49638e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60760e+04 -3.25726e+03 -2.58187e+05 6.48082e+02 -1.44199e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45376e+04 -8.96618e+04 2.28022e+05 2.91917e+02 -4.99767e+02 Constr. rmsd 2.94106e-06 DD step 8320999 vol min/aver 0.330 load imb.: force 12.8% pme mesh/force 1.083 Step Time 8321000 16642.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42759e+03 2.43435e+04 1.79284e+04 1.96913e+02 3.46642e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59117e+04 -2.30792e+03 -2.58986e+05 6.81144e+02 -1.44339e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51873e+04 -8.91513e+04 2.27927e+05 2.95394e+02 -1.10848e+02 Constr. rmsd 3.06806e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8321999 vol min/aver 0.317! load imb.: force 11.8% pme mesh/force 1.086 Step Time 8322000 16644.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38597e+03 2.42862e+04 1.79818e+04 1.97363e+02 3.33100e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57900e+04 -2.89680e+03 -2.58346e+05 6.36449e+02 -1.44634e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56912e+04 -8.89432e+04 2.27990e+05 2.98092e+02 -5.68722e+02 Constr. rmsd 2.96801e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 8322999 vol min/aver 0.321! load imb.: force 9.2% pme mesh/force 1.085 Step Time 8323000 16646.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46262e+03 2.40611e+04 1.79405e+04 2.00849e+02 3.48389e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58223e+04 -1.93536e+03 -2.59377e+05 5.99432e+02 -1.44742e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48157e+04 -8.99260e+04 2.28104e+05 2.93405e+02 -1.57156e+02 Constr. rmsd 3.00371e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8323999 vol min/aver 0.323! load imb.: force 11.8% pme mesh/force 1.081 Step Time 8324000 16648.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57375e+03 2.41075e+04 1.80610e+04 1.98260e+02 3.50172e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57688e+04 -2.63258e+03 -2.58788e+05 6.15756e+02 -1.44594e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59161e+04 -8.86779e+04 2.28128e+05 2.99295e+02 -1.24733e+02 Constr. rmsd 3.09692e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8324999 vol min/aver 0.297! load imb.: force 11.5% pme mesh/force 1.065 Step Time 8325000 16650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53432e+03 2.44004e+04 1.80177e+04 1.74211e+02 3.40078e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58041e+04 -2.09492e+03 -2.59059e+05 6.42620e+02 -1.44180e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60219e+04 -8.81581e+04 2.28111e+05 2.99861e+02 -2.28181e+01 Constr. rmsd 3.11858e-06 DD step 8325999 vol min/aver 0.309 load imb.: force 10.3% pme mesh/force 1.110 Step Time 8326000 16652.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63368e+03 2.45530e+04 1.80210e+04 1.55295e+02 3.49228e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56252e+04 -1.73796e+03 -2.59754e+05 6.17290e+02 -1.44394e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48939e+04 -8.95003e+04 2.28232e+05 2.93824e+02 -1.63305e+02 Constr. rmsd 2.95252e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8326999 vol min/aver 0.303! load imb.: force 10.3% pme mesh/force 1.158 Step Time 8327000 16654.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49517e+03 2.45701e+04 1.79452e+04 1.57789e+02 3.43000e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57785e+04 -2.50778e+03 -2.58708e+05 6.13569e+02 -1.44225e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53512e+04 -8.88741e+04 2.28267e+05 2.96271e+02 -2.37193e+02 Constr. rmsd 2.85409e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8327999 vol min/aver 0.324! load imb.: force 12.8% pme mesh/force 1.171 Step Time 8328000 16656.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61737e+03 2.43547e+04 1.79920e+04 2.00072e+02 3.43427e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57263e+04 -2.02168e+03 -2.59449e+05 6.11333e+02 -1.44534e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46354e+04 -8.98990e+04 2.28304e+05 2.92440e+02 -2.82663e+01 Constr. rmsd 2.89628e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8328999 vol min/aver 0.343! load imb.: force 10.2% pme mesh/force 1.176 Step Time 8329000 16658.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57417e+03 2.41618e+04 1.78125e+04 1.90729e+02 3.53818e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59603e+04 -2.44811e+03 -2.59234e+05 6.24261e+02 -1.44820e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57931e+04 -8.90270e+04 2.28391e+05 2.98637e+02 2.88722e+02 Constr. rmsd 3.15696e-06 DD step 8329999 vol min/aver 0.336 load imb.: force 13.2% pme mesh/force 1.184 Step Time 8330000 16660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39624e+03 2.44239e+04 1.78526e+04 1.79836e+02 3.55747e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59685e+04 -1.99560e+03 -2.59665e+05 6.50095e+02 -1.44632e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58179e+04 -8.88137e+04 2.28427e+05 2.98769e+02 2.66513e+02 Constr. rmsd 2.97165e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 8330999 vol min/aver 0.295! load imb.: force 13.2% pme mesh/force 1.075 Step Time 8331000 16662.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48036e+03 2.41437e+04 1.80779e+04 2.12920e+02 3.45126e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58230e+04 -2.27676e+03 -2.59010e+05 5.85824e+02 -1.44511e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55265e+04 -8.89848e+04 2.28462e+05 2.97210e+02 2.46876e+02 Constr. rmsd 3.08503e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8331999 vol min/aver 0.313! load imb.: force 9.1% pme mesh/force 1.111 Step Time 8332000 16664.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40648e+03 2.45303e+04 1.78989e+04 1.81236e+02 3.46769e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61371e+04 -2.85877e+03 -2.58722e+05 6.05520e+02 -1.44354e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54911e+04 -8.88626e+04 2.28548e+05 2.97020e+02 -2.28092e+02 Constr. rmsd 2.97970e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8332999 vol min/aver 0.306! load imb.: force 10.7% pme mesh/force 1.189 Step Time 8333000 16666.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46316e+03 2.44302e+04 1.80366e+04 2.03810e+02 3.37919e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58288e+04 -2.49709e+03 -2.58282e+05 6.38637e+02 -1.43799e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54194e+04 -8.83798e+04 2.28495e+05 2.96637e+02 -3.96311e+02 Constr. rmsd 2.93338e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 8333999 vol min/aver 0.334! load imb.: force 14.1% pme mesh/force 1.068 Step Time 8334000 16668.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43127e+03 2.41981e+04 1.81354e+04 2.05771e+02 3.52496e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58343e+04 -2.58237e+03 -2.58446e+05 6.87089e+02 -1.44011e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57882e+04 -8.82228e+04 2.28425e+05 2.98611e+02 4.23519e+01 Constr. rmsd 3.00166e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8334999 vol min/aver 0.332! load imb.: force 10.5% pme mesh/force 1.140 Step Time 8335000 16670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43771e+03 2.43994e+04 1.80598e+04 1.94619e+02 3.49837e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59438e+04 -2.42477e+03 -2.58458e+05 6.42285e+02 -1.43707e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55990e+04 -8.81078e+04 2.28416e+05 2.97598e+02 -3.27431e+01 Constr. rmsd 2.94935e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 8335999 vol min/aver 0.311! load imb.: force 9.1% pme mesh/force 1.127 Step Time 8336000 16672.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46997e+03 2.45289e+04 1.80583e+04 2.13535e+02 3.42479e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56414e+04 -2.81336e+03 -2.57285e+05 6.71992e+02 -1.43090e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57429e+04 -8.73466e+04 2.28328e+05 2.98368e+02 -3.26452e+02 Constr. rmsd 3.17889e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8336999 vol min/aver 0.319! load imb.: force 10.5% pme mesh/force 1.151 Step Time 8337000 16674.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63817e+03 2.43992e+04 1.80208e+04 1.66021e+02 3.40915e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58577e+04 -2.93657e+03 -2.57216e+05 6.41338e+02 -1.43020e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51249e+04 -8.78952e+04 2.28480e+05 2.95060e+02 -2.70144e+02 Constr. rmsd 3.07234e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 8337999 vol min/aver 0.328! load imb.: force 10.9% pme mesh/force 1.126 Step Time 8338000 16676.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33768e+03 2.43848e+04 1.81076e+04 1.81285e+02 3.51037e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58843e+04 -2.10590e+03 -2.59356e+05 6.27469e+02 -1.44429e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61440e+04 -8.82850e+04 2.28600e+05 3.00515e+02 -6.05418e+01 Constr. rmsd 2.95747e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 8338999 vol min/aver 0.332! load imb.: force 12.5% pme mesh/force 1.150 Step Time 8339000 16678.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41428e+03 2.42704e+04 1.80557e+04 2.22976e+02 3.36894e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58191e+04 -2.29306e+03 -2.58436e+05 6.16137e+02 -1.43961e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54694e+04 -8.84917e+04 2.28713e+05 2.96904e+02 -1.03372e+02 Constr. rmsd 3.04257e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 8339999 vol min/aver 0.341! load imb.: force 9.6% pme mesh/force 1.105 Step Time 8340000 16680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49022e+03 2.44317e+04 1.79571e+04 1.92856e+02 3.46070e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58910e+04 -2.65850e+03 -2.58501e+05 5.91221e+02 -1.44144e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46401e+04 -8.95044e+04 2.28863e+05 2.92465e+02 2.52921e+02 Constr. rmsd 2.91741e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 8340999 vol min/aver 0.340! load imb.: force 10.0% pme mesh/force 1.171 Step Time 8341000 16682.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41187e+03 2.42412e+04 1.78461e+04 1.93165e+02 3.52257e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59706e+04 -2.32064e+03 -2.59691e+05 6.78246e+02 -1.45148e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51660e+04 -8.99820e+04 2.28800e+05 2.95280e+02 1.94104e+02 Constr. rmsd 2.94430e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 8341999 vol min/aver 0.350! load imb.: force 10.0% pme mesh/force 1.143 Step Time 8342000 16684.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45380e+03 2.40443e+04 1.79808e+04 1.63044e+02 3.39584e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58760e+04 -2.93290e+03 -2.59118e+05 5.99206e+02 -1.45538e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48407e+04 -9.06972e+04 2.28725e+05 2.93539e+02 -3.04593e+02 Constr. rmsd 3.01602e-06 DD step 8342999 vol min/aver 0.331 load imb.: force 11.1% pme mesh/force 1.119 Step Time 8343000 16686.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57484e+03 2.41413e+04 1.81067e+04 1.78120e+02 3.53598e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59988e+04 -2.51268e+03 -2.59562e+05 6.03655e+02 -1.44935e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47336e+04 -9.02015e+04 2.28908e+05 2.92966e+02 -8.91218e+01 Constr. rmsd 2.94102e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8343999 vol min/aver 0.322! load imb.: force 12.9% pme mesh/force 1.097 Step Time 8344000 16688.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43115e+03 2.44352e+04 1.78761e+04 1.86245e+02 3.47034e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56764e+04 -2.60239e+03 -2.58975e+05 6.17844e+02 -1.44884e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48881e+04 -8.99963e+04 2.28912e+05 2.93793e+02 -5.36917e+01 Constr. rmsd 2.87766e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8344999 vol min/aver 0.307! load imb.: force 9.5% pme mesh/force 1.135 Step Time 8345000 16690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44215e+03 2.43805e+04 1.78528e+04 1.63643e+02 3.46854e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58773e+04 -2.16592e+03 -2.59376e+05 5.94289e+02 -1.44762e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56450e+04 -8.91174e+04 2.28843e+05 2.97844e+02 5.04770e+02 Constr. rmsd 3.05686e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8345999 vol min/aver 0.316! load imb.: force 8.2% pme mesh/force 1.143 Step Time 8346000 16692.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63625e+03 2.45376e+04 1.78919e+04 2.20726e+02 3.45826e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60025e+04 -2.33404e+03 -2.59524e+05 5.82370e+02 -1.44528e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49237e+04 -8.96048e+04 2.28971e+05 2.93983e+02 -1.67377e+02 Constr. rmsd 2.90318e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8346999 vol min/aver 0.314! load imb.: force 10.3% pme mesh/force 1.133 Step Time 8347000 16694.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47771e+03 2.40648e+04 1.78698e+04 2.00907e+02 3.46133e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59689e+04 -2.29298e+03 -2.59224e+05 6.10955e+02 -1.44863e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48951e+04 -8.99676e+04 2.28867e+05 2.93830e+02 -4.24421e+02 Constr. rmsd 3.08431e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8347999 vol min/aver 0.326! load imb.: force 10.0% pme mesh/force 1.125 Step Time 8348000 16696.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55998e+03 2.43991e+04 1.80781e+04 1.89769e+02 3.46119e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58652e+04 -3.07136e+03 -2.58354e+05 6.55872e+02 -1.44216e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45204e+04 -8.96959e+04 2.29212e+05 2.91824e+02 -3.11515e+02 Constr. rmsd 2.89795e-06 DD step 8348999 vol min/aver 0.320 load imb.: force 9.1% pme mesh/force 1.109 Step Time 8349000 16698.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40740e+03 2.44907e+04 1.79529e+04 2.62887e+02 3.42445e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56676e+04 -1.97739e+03 -2.58692e+05 5.69161e+02 -1.43894e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.65014e+04 -8.73930e+04 2.29127e+05 3.02428e+02 1.49107e+02 Constr. rmsd 3.20300e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8349999 vol min/aver 0.329! load imb.: force 10.3% pme mesh/force 1.115 Step Time 8350000 16700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53959e+03 2.46984e+04 1.80068e+04 1.98310e+02 3.50321e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56396e+04 -2.27188e+03 -2.57862e+05 5.88402e+02 -1.42960e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60256e+04 -8.69344e+04 2.29060e+05 2.99881e+02 4.10986e+02 Constr. rmsd 3.06578e-06 DD step 8350999 vol min/aver 0.332 load imb.: force 9.6% pme mesh/force 1.087 Step Time 8351000 16702.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69120e+03 2.50931e+04 1.77687e+04 1.98316e+02 3.31264e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57276e+04 -2.45576e+03 -2.58820e+05 6.10879e+02 -1.43874e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60504e+04 -8.78231e+04 2.29213e+05 3.00014e+02 -6.19082e+02 Constr. rmsd 3.04770e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8351999 vol min/aver 0.341! load imb.: force 8.5% pme mesh/force 1.064 Step Time 8352000 16704.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62258e+03 2.44208e+04 1.78450e+04 1.48890e+02 3.45424e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59112e+04 -2.62806e+03 -2.58090e+05 6.41502e+02 -1.43673e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58807e+04 -8.77927e+04 2.29206e+05 2.99105e+02 -4.56810e+02 Constr. rmsd 2.90141e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8352999 vol min/aver 0.348! load imb.: force 10.7% pme mesh/force 1.076 Step Time 8353000 16706.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59783e+03 2.45998e+04 1.79585e+04 1.91960e+02 3.40682e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59711e+04 -1.75349e+03 -2.59712e+05 6.03716e+02 -1.44136e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51374e+04 -8.89982e+04 2.29366e+05 2.95127e+02 -5.70517e+01 Constr. rmsd 3.06857e-06 DD step 8353999 vol min/aver 0.337 load imb.: force 10.5% pme mesh/force 1.117 Step Time 8354000 16708.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.74358e+03 2.42793e+04 1.81013e+04 1.95377e+02 3.46428e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55526e+04 -2.57505e+03 -2.59118e+05 6.53787e+02 -1.44703e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49866e+04 -8.97164e+04 2.29334e+05 2.94320e+02 -2.88201e+02 Constr. rmsd 2.97447e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8354999 vol min/aver 0.318! load imb.: force 9.4% pme mesh/force 1.112 Step Time 8355000 16710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43847e+03 2.44938e+04 1.79191e+04 1.86127e+02 3.31451e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57921e+04 -2.86691e+03 -2.58588e+05 6.42634e+02 -1.44668e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51901e+04 -8.94780e+04 2.29544e+05 2.95409e+02 -2.63352e+02 Constr. rmsd 2.98342e-06 DD step 8355999 vol min/aver 0.326 load imb.: force 10.3% pme mesh/force 1.129 Step Time 8356000 16712.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52288e+03 2.44103e+04 1.79476e+04 1.60892e+02 3.42139e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61710e+04 -2.00126e+03 -2.59841e+05 5.77011e+02 -1.44632e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46336e+04 -8.99980e+04 2.29557e+05 2.92430e+02 4.75228e+01 Constr. rmsd 3.08511e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8356999 vol min/aver 0.328! load imb.: force 12.4% pme mesh/force 1.049 Step Time 8357000 16714.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66126e+03 2.47700e+04 1.80654e+04 1.80804e+02 3.42593e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58850e+04 -2.80997e+03 -2.58681e+05 5.78204e+02 -1.43924e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57428e+04 -8.81815e+04 2.29703e+05 2.98367e+02 -6.22027e+01 Constr. rmsd 2.95067e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8357999 vol min/aver 0.321! load imb.: force 7.6% pme mesh/force 1.096 Step Time 8358000 16716.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53204e+03 2.46198e+04 1.80922e+04 1.89895e+02 3.52819e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60868e+04 -3.15277e+03 -2.57800e+05 5.93092e+02 -1.43311e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53944e+04 -8.79165e+04 2.29588e+05 2.96503e+02 2.24523e+02 Constr. rmsd 3.07167e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8358999 vol min/aver 0.311! load imb.: force 11.1% pme mesh/force 1.091 Step Time 8359000 16718.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46935e+03 2.43107e+04 1.78755e+04 2.02404e+02 3.32245e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58717e+04 -1.89845e+03 -2.58938e+05 6.33312e+02 -1.44152e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53999e+04 -8.87516e+04 2.29529e+05 2.96532e+02 2.83482e+01 Constr. rmsd 2.94107e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8359999 vol min/aver 0.325! load imb.: force 10.8% pme mesh/force 1.103 Step Time 8360000 16720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35187e+03 2.44429e+04 1.80079e+04 1.82600e+02 3.38621e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59674e+04 -3.02448e+03 -2.58008e+05 6.25233e+02 -1.44069e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50600e+04 -8.90089e+04 2.29342e+05 2.94713e+02 -7.41629e+01 Constr. rmsd 2.97815e-06 DD step 8360999 vol min/aver 0.328 load imb.: force 9.9% pme mesh/force 1.077 Step Time 8361000 16722.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42823e+03 2.43501e+04 1.79662e+04 1.74985e+02 3.52813e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61222e+04 -2.74365e+03 -2.58907e+05 6.12156e+02 -1.44469e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50441e+04 -8.94245e+04 2.29422e+05 2.94627e+02 9.99158e+01 Constr. rmsd 3.06289e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8361999 vol min/aver 0.341! load imb.: force 9.7% pme mesh/force 1.086 Step Time 8362000 16724.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59048e+03 2.41467e+04 1.79149e+04 2.18570e+02 3.46034e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59601e+04 -2.72588e+03 -2.59026e+05 6.47554e+02 -1.44814e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53801e+04 -8.94336e+04 2.29453e+05 2.96426e+02 -2.98697e+02 Constr. rmsd 3.05259e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8362999 vol min/aver 0.350! load imb.: force 7.7% pme mesh/force 1.124 Step Time 8363000 16726.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46111e+03 2.42992e+04 1.77625e+04 1.83372e+02 3.47957e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61486e+04 -1.79524e+03 -2.59749e+05 6.09572e+02 -1.44601e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52145e+04 -8.93862e+04 2.29447e+05 2.95540e+02 1.25619e+02 Constr. rmsd 2.94875e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 8363999 vol min/aver 0.347! load imb.: force 11.1% pme mesh/force 1.113 Step Time 8364000 16728.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51302e+03 2.45158e+04 1.77626e+04 2.25002e+02 3.32144e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58775e+04 -2.34576e+03 -2.58962e+05 5.86952e+02 -1.44505e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46485e+04 -8.98568e+04 2.29479e+05 2.92510e+02 -1.25371e+02 Constr. rmsd 2.96139e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 8364999 vol min/aver 0.345! load imb.: force 9.2% pme mesh/force 1.090 Step Time 8365000 16730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49566e+03 2.42564e+04 1.77964e+04 1.83413e+02 3.43478e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62193e+04 -2.44561e+03 -2.59190e+05 6.45456e+02 -1.44604e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53362e+04 -8.92676e+04 2.29684e+05 2.96191e+02 7.26611e+01 Constr. rmsd 3.03583e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8365999 vol min/aver 0.341! load imb.: force 8.3% pme mesh/force 1.096 Step Time 8366000 16732.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35959e+03 2.42215e+04 1.78879e+04 1.74941e+02 3.36772e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61845e+04 -2.24770e+03 -2.59696e+05 6.42940e+02 -1.45104e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60307e+04 -8.90735e+04 2.29770e+05 2.99909e+02 -1.21367e+02 Constr. rmsd 3.04869e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8366999 vol min/aver 0.341! load imb.: force 8.6% pme mesh/force 1.128 Step Time 8367000 16734.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53452e+03 2.45266e+04 1.79716e+04 1.78028e+02 3.37754e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59565e+04 -2.21790e+03 -2.59091e+05 6.38358e+02 -1.44125e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52610e+04 -8.88645e+04 2.29950e+05 2.95788e+02 6.01016e+01 Constr. rmsd 3.14746e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 8367999 vol min/aver 0.342! load imb.: force 12.7% pme mesh/force 1.116 Step Time 8368000 16736.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51556e+03 2.45865e+04 1.78206e+04 2.01418e+02 3.41166e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57276e+04 -2.12036e+03 -2.59298e+05 5.78916e+02 -1.44576e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48807e+04 -8.96952e+04 2.29906e+05 2.93753e+02 -3.39951e+00 Constr. rmsd 2.96363e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8368999 vol min/aver 0.348! load imb.: force 10.5% pme mesh/force 1.053 Step Time 8369000 16738.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60044e+03 2.43125e+04 1.78064e+04 2.05484e+02 3.44024e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56590e+04 -2.32969e+03 -2.58809e+05 6.71781e+02 -1.44443e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47983e+04 -8.96448e+04 2.30008e+05 2.93312e+02 1.59374e+02 Constr. rmsd 2.97203e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 8369999 vol min/aver 0.363! load imb.: force 12.5% pme mesh/force 1.103 Step Time 8370000 16740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66265e+03 2.41657e+04 1.79324e+04 1.85077e+02 3.52800e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59447e+04 -2.44601e+03 -2.58991e+05 6.31475e+02 -1.44387e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57061e+04 -8.86807e+04 2.29928e+05 2.98171e+02 -1.75205e+02 Constr. rmsd 2.90687e-06 DD step 8370999 vol min/aver 0.357 load imb.: force 10.9% pme mesh/force 1.089 Step Time 8371000 16742.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33497e+03 2.42873e+04 1.80520e+04 1.76478e+02 3.54103e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57371e+04 -2.80357e+03 -2.58680e+05 6.33067e+02 -1.44722e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51972e+04 -8.95246e+04 2.30047e+05 2.95447e+02 -2.57541e+01 Constr. rmsd 3.03943e-06 DD step 8371999 vol min/aver 0.350 load imb.: force 12.9% pme mesh/force 1.088 Step Time 8372000 16744.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24533e+03 2.44871e+04 1.79637e+04 1.92550e+02 3.46418e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57165e+04 -2.35304e+03 -2.59597e+05 6.28046e+02 -1.45252e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46491e+04 -9.06031e+04 2.30066e+05 2.92513e+02 1.82615e+02 Constr. rmsd 2.79024e-06 DD step 8372999 vol min/aver 0.360 load imb.: force 10.2% pme mesh/force 1.077 Step Time 8373000 16746.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29470e+03 2.40949e+04 1.80277e+04 2.10696e+02 3.42164e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59819e+04 -3.09672e+03 -2.58442e+05 6.41746e+02 -1.44865e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53781e+04 -8.94868e+04 2.29970e+05 2.96416e+02 -4.33889e+02 Constr. rmsd 2.92711e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8373999 vol min/aver 0.342! load imb.: force 8.9% pme mesh/force 1.143 Step Time 8374000 16748.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44664e+03 2.40231e+04 1.79385e+04 1.96873e+02 3.43143e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59763e+04 -2.39105e+03 -2.59175e+05 6.15175e+02 -1.44938e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53328e+04 -8.96048e+04 2.29931e+05 2.96173e+02 -5.93718e+01 Constr. rmsd 2.97366e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8374999 vol min/aver 0.338! load imb.: force 10.8% pme mesh/force 1.096 Step Time 8375000 16750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42137e+03 2.44955e+04 1.78836e+04 1.93322e+02 3.37179e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57475e+04 -2.09463e+03 -2.58702e+05 6.23297e+02 -1.44060e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50761e+04 -8.89840e+04 2.29959e+05 2.94799e+02 -2.11926e+01 Constr. rmsd 2.98805e-06 DD step 8375999 vol min/aver 0.350 load imb.: force 12.4% pme mesh/force 1.115 Step Time 8376000 16752.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53497e+03 2.46716e+04 1.78087e+04 1.62350e+02 3.45700e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58523e+04 -1.74766e+03 -2.59524e+05 6.34650e+02 -1.44150e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51113e+04 -8.90384e+04 2.29990e+05 2.94988e+02 6.52094e+02 Constr. rmsd 2.93732e-06 DD step 8376999 vol min/aver 0.341 load imb.: force 11.5% pme mesh/force 1.125 Step Time 8377000 16754.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42690e+03 2.44177e+04 1.79156e+04 1.28296e+02 3.40659e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57883e+04 -2.25927e+03 -2.59043e+05 6.09514e+02 -1.44609e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59557e+04 -8.86535e+04 2.30160e+05 2.99507e+02 -3.93694e+02 Constr. rmsd 3.05161e-06 DD step 8377999 vol min/aver 0.319 load imb.: force 9.6% pme mesh/force 1.100 Step Time 8378000 16756.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40269e+03 2.43139e+04 1.81405e+04 2.00662e+02 3.49421e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57934e+04 -1.90067e+03 -2.59372e+05 6.30812e+02 -1.44296e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49399e+04 -8.93564e+04 2.30300e+05 2.94070e+02 4.16536e+02 Constr. rmsd 3.05557e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8378999 vol min/aver 0.336! load imb.: force 11.5% pme mesh/force 1.103 Step Time 8379000 16758.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51551e+03 2.43752e+04 1.80629e+04 2.05804e+02 3.43451e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58309e+04 -2.57648e+03 -2.58940e+05 6.28081e+02 -1.44464e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47937e+04 -8.96700e+04 2.30370e+05 2.93288e+02 -4.78798e+01 Constr. rmsd 2.84890e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8379999 vol min/aver 0.332! load imb.: force 8.9% pme mesh/force 1.135 Step Time 8380000 16760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43984e+03 2.42615e+04 1.80974e+04 1.72415e+02 3.39778e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57287e+04 -2.24851e+03 -2.58262e+05 6.23117e+02 -1.43790e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55667e+04 -8.82229e+04 2.30360e+05 2.97425e+02 3.88511e+02 Constr. rmsd 3.00717e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 8380999 vol min/aver 0.336! load imb.: force 8.8% pme mesh/force 1.111 Step Time 8381000 16762.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49065e+03 2.44036e+04 1.80132e+04 1.91430e+02 3.45934e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60022e+04 -1.95416e+03 -2.59651e+05 6.10640e+02 -1.44434e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52251e+04 -8.92089e+04 2.30485e+05 2.95597e+02 3.29917e+02 Constr. rmsd 3.03325e-06 DD step 8381999 vol min/aver 0.343 load imb.: force 9.9% pme mesh/force 1.114 Step Time 8382000 16764.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59267e+03 2.42892e+04 1.77349e+04 1.61666e+02 3.39168e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55536e+04 -2.55657e+03 -2.59097e+05 6.13415e+02 -1.45316e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59430e+04 -8.93733e+04 2.30460e+05 2.99439e+02 -2.64073e+02 Constr. rmsd 2.95696e-06 DD step 8382999 vol min/aver 0.338 load imb.: force 10.3% pme mesh/force 1.132 Step Time 8383000 16766.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60051e+03 2.41847e+04 1.79606e+04 1.59780e+02 3.45287e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58636e+04 -2.21594e+03 -2.58870e+05 6.45166e+02 -1.44218e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57496e+04 -8.84688e+04 2.30540e+05 2.98404e+02 1.03374e+02 Constr. rmsd 3.04403e-06 DD step 8383999 vol min/aver 0.357 load imb.: force 8.0% pme mesh/force 1.164 Step Time 8384000 16768.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50957e+03 2.47195e+04 1.78790e+04 2.18202e+02 3.49668e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60205e+04 -1.96704e+03 -2.59131e+05 5.90974e+02 -1.43663e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56106e+04 -8.80528e+04 2.30538e+05 2.97660e+02 1.81852e+02 Constr. rmsd 2.92881e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 8384999 vol min/aver 0.341! load imb.: force 9.7% pme mesh/force 1.109 Step Time 8385000 16770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62600e+03 2.47904e+04 1.79599e+04 2.00299e+02 3.27548e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59141e+04 -2.84655e+03 -2.57888e+05 6.27084e+02 -1.43341e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58923e+04 -8.74486e+04 2.30525e+05 2.99168e+02 -4.26833e+02 Constr. rmsd 2.88797e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8385999 vol min/aver 0.341! load imb.: force 9.6% pme mesh/force 1.072 Step Time 8386000 16772.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35954e+03 2.45995e+04 1.78815e+04 1.84733e+02 3.43400e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58846e+04 -2.82704e+03 -2.58218e+05 6.75933e+02 -1.44025e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53324e+04 -8.86927e+04 2.30466e+05 2.96171e+02 -8.53471e+01 Constr. rmsd 2.98363e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 8386999 vol min/aver 0.333! load imb.: force 12.0% pme mesh/force 1.114 Step Time 8387000 16774.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48433e+03 2.43881e+04 1.79885e+04 1.89710e+02 3.43452e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58870e+04 -2.54252e+03 -2.58698e+05 5.94519e+02 -1.44274e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52515e+04 -8.90228e+04 2.30515e+05 2.95738e+02 -2.21050e+02 Constr. rmsd 2.97670e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 8387999 vol min/aver 0.345! load imb.: force 10.4% pme mesh/force 1.101 Step Time 8388000 16776.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43353e+03 2.46859e+04 1.77138e+04 2.46486e+02 3.51807e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60077e+04 -2.04989e+03 -2.59397e+05 6.04135e+02 -1.44237e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51374e+04 -8.90999e+04 2.30609e+05 2.95127e+02 2.55585e+02 Constr. rmsd 3.00030e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 8388999 vol min/aver 0.320! load imb.: force 11.2% pme mesh/force 1.086 Step Time 8389000 16778.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44733e+03 2.42999e+04 1.79032e+04 1.72556e+02 3.39905e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59747e+04 -1.88274e+03 -2.59412e+05 6.49652e+02 -1.44448e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55305e+04 -8.89176e+04 2.30832e+05 2.97231e+02 2.53047e+02 Constr. rmsd 2.94615e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8389999 vol min/aver 0.320! load imb.: force 10.1% pme mesh/force 1.078 Step Time 8390000 16780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47984e+03 2.41126e+04 1.77672e+04 1.77838e+02 3.45693e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59548e+04 -2.60403e+03 -2.58459e+05 6.62972e+02 -1.44451e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58828e+04 -8.85682e+04 2.30712e+05 2.99117e+02 5.48856e+01 Constr. rmsd 3.09624e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 8390999 vol min/aver 0.340! load imb.: force 11.7% pme mesh/force 1.095 Step Time 8391000 16782.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43785e+03 2.35433e+04 1.78300e+04 2.03338e+02 3.64234e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64146e+04 -1.87203e+03 -2.59197e+05 5.90445e+02 -1.44407e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58380e+04 -8.85695e+04 2.30830e+05 2.98877e+02 9.14159e+02 Constr. rmsd 3.02665e-06 DD step 8391999 vol min/aver 0.343 load imb.: force 13.7% pme mesh/force 1.094 Step Time 8392000 16784.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43304e+03 2.43786e+04 1.78394e+04 1.73985e+02 3.47045e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63488e+04 -2.04799e+03 -2.59777e+05 5.97035e+02 -1.44583e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52237e+04 -8.93595e+04 2.30971e+05 2.95589e+02 2.40185e+02 Constr. rmsd 2.89598e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 8392999 vol min/aver 0.338! load imb.: force 15.4% pme mesh/force 1.103 Step Time 8393000 16786.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53408e+03 2.47126e+04 1.75695e+04 1.38912e+02 3.47813e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61725e+04 -2.54379e+03 -2.58808e+05 6.14072e+02 -1.44133e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52241e+04 -8.89085e+04 2.31026e+05 2.95591e+02 -2.90385e+02 Constr. rmsd 2.90132e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 8393999 vol min/aver 0.325! load imb.: force 10.5% pme mesh/force 1.120 Step Time 8394000 16788.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37814e+03 2.40561e+04 1.79590e+04 1.57600e+02 3.57166e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64305e+04 -2.58587e+03 -2.59077e+05 6.25007e+02 -1.44484e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57895e+04 -8.86950e+04 2.30907e+05 2.98617e+02 1.14535e+02 Constr. rmsd 3.12607e-06 DD step 8394999 vol min/aver 0.332 load imb.: force 9.2% pme mesh/force 1.111 Step Time 8395000 16790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47860e+03 2.40875e+04 1.79061e+04 1.90867e+02 3.41510e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60996e+04 -1.95665e+03 -2.59785e+05 6.15914e+02 -1.44948e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55092e+04 -8.94391e+04 2.30867e+05 2.97117e+02 -2.26985e+02 Constr. rmsd 2.88321e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8395999 vol min/aver 0.348! load imb.: force 9.2% pme mesh/force 1.085 Step Time 8396000 16792.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42141e+03 2.41482e+04 1.78358e+04 1.76727e+02 3.41732e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59915e+04 -2.28225e+03 -2.59835e+05 6.09986e+02 -1.45517e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57129e+04 -8.98036e+04 2.31022e+05 2.98208e+02 1.48113e+02 Constr. rmsd 2.84441e-06 DD step 8396999 vol min/aver 0.352 load imb.: force 10.6% pme mesh/force 1.100 Step Time 8397000 16794.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35692e+03 2.44097e+04 1.76777e+04 2.14254e+02 3.46175e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62037e+04 -2.65969e+03 -2.59620e+05 6.04035e+02 -1.45352e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46723e+04 -9.06798e+04 2.31151e+05 2.92637e+02 1.03989e+02 Constr. rmsd 2.93516e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8397999 vol min/aver 0.354! load imb.: force 10.5% pme mesh/force 1.100 Step Time 8398000 16796.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32274e+03 2.43754e+04 1.78253e+04 1.79500e+02 3.52641e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62036e+04 -2.63281e+03 -2.59424e+05 5.93250e+02 -1.45030e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47895e+04 -9.02409e+04 2.31057e+05 2.93265e+02 1.35673e+01 Constr. rmsd 2.89619e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8398999 vol min/aver 0.350! load imb.: force 11.2% pme mesh/force 1.071 Step Time 8399000 16798.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42327e+03 2.41830e+04 1.78232e+04 1.66790e+02 3.45835e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60105e+04 -2.10211e+03 -2.59873e+05 6.62703e+02 -1.45248e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53280e+04 -8.99196e+04 2.31105e+05 2.96147e+02 2.97111e+02 Constr. rmsd 3.06514e-06 DD step 8399999 vol min/aver 0.336 load imb.: force 8.4% pme mesh/force 1.078 Step Time 8400000 16800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50734e+03 2.42400e+04 1.78771e+04 2.09146e+02 3.55678e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63231e+04 -2.63856e+03 -2.58946e+05 6.14072e+02 -1.44257e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54907e+04 -8.87658e+04 2.31176e+05 2.97018e+02 2.32325e+02 Constr. rmsd 2.99802e-06 DD step 8400999 vol min/aver 0.333 load imb.: force 12.0% pme mesh/force 1.066 Step Time 8401000 16802.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45415e+03 2.42242e+04 1.79434e+04 2.11124e+02 3.42051e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61560e+04 -2.28855e+03 -2.59211e+05 6.09326e+02 -1.44481e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49995e+04 -8.94810e+04 2.31210e+05 2.94389e+02 3.00182e+02 Constr. rmsd 2.98971e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8401999 vol min/aver 0.350! load imb.: force 8.7% pme mesh/force 1.117 Step Time 8402000 16804.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43454e+03 2.42357e+04 1.79698e+04 1.80625e+02 3.36240e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59726e+04 -2.39917e+03 -2.58795e+05 6.27615e+02 -1.44411e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57021e+04 -8.87092e+04 2.31122e+05 2.98150e+02 -1.07202e+02 Constr. rmsd 3.13263e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 8402999 vol min/aver 0.352! load imb.: force 8.9% pme mesh/force 1.105 Step Time 8403000 16806.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34186e+03 2.44095e+04 1.77746e+04 1.93423e+02 3.50031e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60959e+04 -2.64505e+03 -2.58936e+05 6.25503e+02 -1.44640e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55991e+04 -8.90410e+04 2.31127e+05 2.97598e+02 2.75357e+02 Constr. rmsd 3.24984e-06 DD step 8403999 vol min/aver 0.359 load imb.: force 9.7% pme mesh/force 1.110 Step Time 8404000 16808.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50466e+03 2.47220e+04 1.77947e+04 2.14960e+02 3.43247e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60842e+04 -2.38721e+03 -2.58655e+05 6.15814e+02 -1.43674e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57985e+04 -8.78750e+04 2.31032e+05 2.98666e+02 -1.03416e+02 Constr. rmsd 3.09904e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 8404999 vol min/aver 0.354! load imb.: force 11.2% pme mesh/force 1.131 Step Time 8405000 16810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44017e+03 2.46925e+04 1.77254e+04 1.82586e+02 3.51370e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61545e+04 -1.92092e+03 -2.59508e+05 6.30563e+02 -1.44089e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55610e+04 -8.85283e+04 2.31179e+05 2.97395e+02 4.15242e+02 Constr. rmsd 3.02956e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 8405999 vol min/aver 0.352! load imb.: force 11.1% pme mesh/force 1.079 Step Time 8406000 16812.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39410e+03 2.42287e+04 1.77529e+04 1.89053e+02 3.47587e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62576e+04 -2.17609e+03 -2.59395e+05 6.29218e+02 -1.44644e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53838e+04 -8.92602e+04 2.31090e+05 2.96446e+02 -1.73022e+02 Constr. rmsd 2.95807e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 8406999 vol min/aver 0.353! load imb.: force 12.1% pme mesh/force 1.104 Step Time 8407000 16814.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60708e+03 2.42321e+04 1.78929e+04 1.88705e+02 3.42801e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59921e+04 -2.61983e+03 -2.58412e+05 6.44458e+02 -1.44046e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52933e+04 -8.87528e+04 2.31192e+05 2.95961e+02 -4.76398e+01 Constr. rmsd 2.98432e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8407999 vol min/aver 0.349! load imb.: force 11.9% pme mesh/force 1.086 Step Time 8408000 16816.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48949e+03 2.45748e+04 1.79380e+04 1.93387e+02 3.38968e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62682e+04 -1.80257e+03 -2.60221e+05 6.45334e+02 -1.44525e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51680e+04 -8.93570e+04 2.31341e+05 2.95291e+02 3.06641e+01 Constr. rmsd 2.88421e-06 DD step 8408999 vol min/aver 0.365 load imb.: force 8.6% pme mesh/force 1.087 Step Time 8409000 16818.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37044e+03 2.40665e+04 1.77877e+04 1.56403e+02 3.43696e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62305e+04 -1.94055e+03 -2.60659e+05 5.75973e+02 -1.45975e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43663e+04 -9.16090e+04 2.31418e+05 2.90999e+02 4.13069e+02 Constr. rmsd 2.88396e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 8409999 vol min/aver 0.349! load imb.: force 9.4% pme mesh/force 1.106 Step Time 8410000 16820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71407e+03 2.46574e+04 1.78421e+04 2.26285e+02 3.37023e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62603e+04 -1.24944e+03 -2.60586e+05 6.37880e+02 -1.44127e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43070e+04 -8.98201e+04 2.31571e+05 2.90682e+02 -1.11942e+02 Constr. rmsd 2.84497e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 8410999 vol min/aver 0.345! load imb.: force 10.0% pme mesh/force 1.113 Step Time 8411000 16822.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64612e+03 2.44882e+04 1.77580e+04 1.99738e+02 3.48973e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65112e+04 -9.14085e+02 -2.61010e+05 6.11220e+02 -1.44220e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56050e+04 -8.86145e+04 2.31579e+05 2.97630e+02 4.14800e+02 Constr. rmsd 3.14156e-06 DD step 8411999 vol min/aver 0.352 load imb.: force 11.1% pme mesh/force 1.125 Step Time 8412000 16824.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57123e+03 2.43412e+04 1.78680e+04 1.94456e+02 3.44405e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63851e+04 -1.94623e+03 -2.60228e+05 5.91265e+02 -1.44779e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51997e+04 -8.95793e+04 2.31554e+05 2.95460e+02 1.59150e+02 Constr. rmsd 2.94681e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 8412999 vol min/aver 0.348! load imb.: force 10.8% pme mesh/force 1.124 Step Time 8413000 16826.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43764e+03 2.43299e+04 1.79901e+04 1.87033e+02 3.44331e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63002e+04 -2.38543e+03 -2.59389e+05 6.08707e+02 -1.44478e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51678e+04 -8.93100e+04 2.31624e+05 2.95290e+02 -1.18585e+02 Constr. rmsd 3.13264e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 8413999 vol min/aver 0.343! load imb.: force 10.1% pme mesh/force 1.132 Step Time 8414000 16828.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62548e+03 2.41659e+04 1.77475e+04 2.09322e+02 3.38587e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59244e+04 -2.35347e+03 -2.58948e+05 6.24556e+02 -1.44619e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57891e+04 -8.88298e+04 2.31799e+05 2.98616e+02 -9.77240e+01 Constr. rmsd 3.05825e-06 DD step 8414999 vol min/aver 0.341 load imb.: force 9.1% pme mesh/force 1.124 Step Time 8415000 16830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50449e+03 2.42460e+04 1.80201e+04 2.21572e+02 3.49516e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59507e+04 -2.82585e+03 -2.58274e+05 5.74924e+02 -1.44086e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48868e+04 -8.91996e+04 2.31798e+05 2.93786e+02 1.84467e+01 Constr. rmsd 3.02404e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 8415999 vol min/aver 0.344! load imb.: force 12.0% pme mesh/force 1.068 Step Time 8416000 16832.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49145e+03 2.41613e+04 1.79718e+04 1.57184e+02 3.52383e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59854e+04 -2.13943e+03 -2.59266e+05 5.90906e+02 -1.44523e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58017e+04 -8.87215e+04 2.31681e+05 2.98683e+02 3.07818e+02 Constr. rmsd 3.07247e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8416999 vol min/aver 0.348! load imb.: force 8.4% pme mesh/force 1.068 Step Time 8417000 16834.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47873e+03 2.41208e+04 1.79096e+04 1.93625e+02 3.52089e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59602e+04 -2.30234e+03 -2.58927e+05 6.02391e+02 -1.44443e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55107e+04 -8.89324e+04 2.31776e+05 2.97125e+02 2.28640e+00 Constr. rmsd 3.08258e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8417999 vol min/aver 0.333! load imb.: force 10.4% pme mesh/force 1.129 Step Time 8418000 16836.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47875e+03 2.44041e+04 1.80416e+04 1.86707e+02 3.49008e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58808e+04 -2.13087e+03 -2.58727e+05 6.06112e+02 -1.43770e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56480e+04 -8.81223e+04 2.31757e+05 2.97860e+02 9.47974e+01 Constr. rmsd 3.15051e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8418999 vol min/aver 0.328! load imb.: force 11.8% pme mesh/force 1.118 Step Time 8419000 16838.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33633e+03 2.38753e+04 1.80236e+04 1.87803e+02 3.56851e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59179e+04 -2.06566e+03 -2.59575e+05 5.95695e+02 -1.45136e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53326e+04 -8.98032e+04 2.31645e+05 2.96172e+02 -7.79240e+01 Constr. rmsd 3.10018e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8419999 vol min/aver 0.340! load imb.: force 13.0% pme mesh/force 1.088 Step Time 8420000 16840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55216e+03 2.41246e+04 1.78357e+04 2.17323e+02 3.39431e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57450e+04 -2.50183e+03 -2.59098e+05 5.94279e+02 -1.45136e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62912e+04 -8.88453e+04 2.31907e+05 3.01303e+02 1.37680e+02 Constr. rmsd 3.02228e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8420999 vol min/aver 0.320! load imb.: force 11.3% pme mesh/force 1.122 Step Time 8421000 16842.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42265e+03 2.43313e+04 1.79407e+04 1.51654e+02 3.36011e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56667e+04 -1.72733e+03 -2.59292e+05 6.30784e+02 -1.44515e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53115e+04 -8.92036e+04 2.31894e+05 2.96059e+02 2.08534e+02 Constr. rmsd 3.11574e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8421999 vol min/aver 0.330! load imb.: force 10.0% pme mesh/force 1.105 Step Time 8422000 16844.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55382e+03 2.44063e+04 1.80539e+04 1.79502e+02 3.48048e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59154e+04 -2.48972e+03 -2.58831e+05 5.98981e+02 -1.44133e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56985e+04 -8.84341e+04 2.31824e+05 2.98131e+02 -4.90432e+02 Constr. rmsd 2.94963e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8422999 vol min/aver 0.324! load imb.: force 11.4% pme mesh/force 1.071 Step Time 8423000 16846.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50177e+03 2.42691e+04 1.77527e+04 1.89502e+02 3.41526e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60895e+04 -1.13487e+03 -2.59995e+05 5.81156e+02 -1.44331e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61740e+04 -8.81570e+04 2.31922e+05 3.00676e+02 1.35661e+02 Constr. rmsd 3.08028e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8423999 vol min/aver 0.331! load imb.: force 8.6% pme mesh/force 1.113 Step Time 8424000 16848.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50322e+03 2.46092e+04 1.79167e+04 1.82373e+02 3.35774e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58583e+04 -2.37488e+03 -2.58589e+05 6.43401e+02 -1.43893e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52572e+04 -8.86356e+04 2.31863e+05 2.95768e+02 -4.34341e+02 Constr. rmsd 2.90954e-06 DD step 8424999 vol min/aver 0.320 load imb.: force 8.9% pme mesh/force 1.091 Step Time 8425000 16850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53912e+03 2.43388e+04 1.79713e+04 2.17761e+02 3.50238e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60257e+04 -2.32779e+03 -2.58879e+05 5.96832e+02 -1.44015e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54549e+04 -8.85602e+04 2.31902e+05 2.96827e+02 -6.95106e+01 Constr. rmsd 3.13771e-06 DD step 8425999 vol min/aver 0.311 load imb.: force 12.0% pme mesh/force 1.117 Step Time 8426000 16852.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34926e+03 2.43989e+04 1.80082e+04 2.28297e+02 3.45915e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59835e+04 -2.30452e+03 -2.58966e+05 6.25409e+02 -1.44217e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55150e+04 -8.87024e+04 2.32018e+05 2.97148e+02 3.27486e+02 Constr. rmsd 2.99173e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8426999 vol min/aver 0.331! load imb.: force 12.0% pme mesh/force 1.039 Step Time 8427000 16854.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41833e+03 2.47895e+04 1.78967e+04 1.82365e+02 3.38673e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60178e+04 -2.35231e+03 -2.58126e+05 6.63745e+02 -1.43123e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57005e+04 -8.74226e+04 2.32122e+05 2.98141e+02 1.55962e+02 Constr. rmsd 2.91556e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 8427999 vol min/aver 0.311! load imb.: force 15.0% pme mesh/force 1.072 Step Time 8428000 16856.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27877e+03 2.46978e+04 1.79099e+04 1.78108e+02 3.50302e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59395e+04 -2.31706e+03 -2.58322e+05 6.08354e+02 -1.43524e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59834e+04 -8.75403e+04 2.32105e+05 2.99656e+02 1.44865e+01 Constr. rmsd 3.01696e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 8428999 vol min/aver 0.314! load imb.: force 13.4% pme mesh/force 1.090 Step Time 8429000 16858.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44368e+03 2.44862e+04 1.78284e+04 1.95258e+02 3.46546e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62760e+04 -2.52866e+03 -2.58861e+05 6.01973e+02 -1.44093e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51515e+04 -8.89412e+04 2.32028e+05 2.95203e+02 -1.05181e+02 Constr. rmsd 3.11997e-06 DD step 8429999 vol min/aver 0.326 load imb.: force 10.6% pme mesh/force 1.097 Step Time 8430000 16860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42586e+03 2.39658e+04 1.76992e+04 1.90676e+02 3.46216e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61846e+04 -2.56787e+03 -2.58819e+05 6.14224e+02 -1.44844e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47376e+04 -9.01067e+04 2.32158e+05 2.92987e+02 -4.12933e+01 Constr. rmsd 3.05114e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 8430999 vol min/aver 0.351! load imb.: force 9.1% pme mesh/force 1.073 Step Time 8431000 16862.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34913e+03 2.41921e+04 1.79020e+04 1.96998e+02 3.42813e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58759e+04 -2.70752e+03 -2.59065e+05 6.59057e+02 -1.45169e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48025e+04 -9.03665e+04 2.32109e+05 2.93335e+02 -3.30414e+01 Constr. rmsd 2.96975e-06 DD step 8431999 vol min/aver 0.332 load imb.: force 11.7% pme mesh/force 1.071 Step Time 8432000 16864.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38736e+03 2.47898e+04 1.79660e+04 1.67427e+02 3.40390e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59550e+04 -2.57898e+03 -2.58771e+05 6.25620e+02 -1.44055e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50987e+04 -8.89565e+04 2.32222e+05 2.94920e+02 4.94020e+00 Constr. rmsd 2.87467e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 8432999 vol min/aver 0.329! load imb.: force 9.3% pme mesh/force 1.067 Step Time 8433000 16866.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41314e+03 2.44932e+04 1.79917e+04 1.88347e+02 3.56040e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61278e+04 -2.02800e+03 -2.59640e+05 6.27965e+02 -1.44266e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57888e+04 -8.84767e+04 2.32331e+05 2.98614e+02 -5.70068e+01 Constr. rmsd 3.11684e-06 DD step 8433999 vol min/aver 0.328 load imb.: force 11.3% pme mesh/force 1.089 Step Time 8434000 16868.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59118e+03 2.43472e+04 1.79463e+04 2.12402e+02 3.47084e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59946e+04 -2.79966e+03 -2.58125e+05 6.65210e+02 -1.43697e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55214e+04 -8.81759e+04 2.32181e+05 2.97183e+02 2.27087e+02 Constr. rmsd 3.12846e-06 DD step 8434999 vol min/aver 0.337 load imb.: force 12.6% pme mesh/force 1.112 Step Time 8435000 16870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46748e+03 2.46656e+04 1.78282e+04 1.80059e+02 3.39092e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59565e+04 -2.20048e+03 -2.58830e+05 6.43262e+02 -1.43898e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49944e+04 -8.89039e+04 2.32195e+05 2.94362e+02 1.20049e+02 Constr. rmsd 3.07973e-06 DD step 8435999 vol min/aver 0.345 load imb.: force 9.8% pme mesh/force 1.115 Step Time 8436000 16872.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52473e+03 2.43198e+04 1.79901e+04 1.85302e+02 3.40983e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55862e+04 -1.77621e+03 -2.58627e+05 6.58040e+02 -1.43729e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56073e+04 -8.81215e+04 2.32157e+05 2.97642e+02 -4.78423e+02 Constr. rmsd 3.22028e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 8436999 vol min/aver 0.347! load imb.: force 10.6% pme mesh/force 1.106 Step Time 8437000 16874.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38245e+03 2.47875e+04 1.78759e+04 2.36373e+02 3.39770e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59097e+04 -2.32288e+03 -2.58667e+05 6.25469e+02 -1.43774e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51045e+04 -8.86700e+04 2.32148e+05 2.94951e+02 5.23648e+01 Constr. rmsd 2.96788e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 8437999 vol min/aver 0.355! load imb.: force 12.2% pme mesh/force 1.077 Step Time 8438000 16876.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51045e+03 2.46383e+04 1.79056e+04 1.60545e+02 3.46544e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57926e+04 -2.56431e+03 -2.58170e+05 6.38347e+02 -1.43623e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52632e+04 -8.83596e+04 2.32277e+05 2.95800e+02 6.00350e+01 Constr. rmsd 2.96616e-06 DD step 8438999 vol min/aver 0.353 load imb.: force 11.1% pme mesh/force 1.165 Step Time 8439000 16878.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59729e+03 2.43228e+04 1.77380e+04 1.85063e+02 3.40548e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60304e+04 -2.22317e+03 -2.58421e+05 6.27676e+02 -1.43738e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53605e+04 -8.83771e+04 2.32360e+05 2.96321e+02 -1.03621e+02 Constr. rmsd 3.06839e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 8439999 vol min/aver 0.352! load imb.: force 11.3% pme mesh/force 1.150 Step Time 8440000 16880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42989e+03 2.41410e+04 1.79882e+04 2.18470e+02 3.47999e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61326e+04 -2.70047e+03 -2.59217e+05 6.42233e+02 -1.44885e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45455e+04 -9.03393e+04 2.32494e+05 2.91959e+02 -1.02687e+02 Constr. rmsd 2.96388e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8440999 vol min/aver 0.349! load imb.: force 12.7% pme mesh/force 1.115 Step Time 8441000 16882.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41894e+03 2.43643e+04 1.77540e+04 1.85372e+02 3.35845e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58132e+04 -1.83124e+03 -2.59501e+05 6.21012e+02 -1.44817e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53265e+04 -8.94903e+04 2.32437e+05 2.96139e+02 -2.09404e+01 Constr. rmsd 3.02199e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 8441999 vol min/aver 0.365! load imb.: force 11.4% pme mesh/force 1.126 Step Time 8442000 16884.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60453e+03 2.44180e+04 1.79847e+04 1.74071e+02 3.58246e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59672e+04 -2.88259e+03 -2.57576e+05 6.20020e+02 -1.43107e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54362e+04 -8.76709e+04 2.32568e+05 2.96726e+02 -9.55482e+01 Constr. rmsd 2.98033e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8442999 vol min/aver 0.339! load imb.: force 11.1% pme mesh/force 1.050 Step Time 8443000 16886.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62525e+03 2.42309e+04 1.79817e+04 1.88733e+02 3.50978e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60239e+04 -2.34032e+03 -2.58293e+05 6.34394e+02 -1.43439e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59064e+04 -8.75325e+04 2.32586e+05 2.99243e+02 2.85144e+02 Constr. rmsd 3.13900e-06 DD step 8443999 vol min/aver 0.330 load imb.: force 9.9% pme mesh/force 1.114 Step Time 8444000 16888.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38247e+03 2.48396e+04 1.77444e+04 1.98437e+02 3.47552e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61955e+04 -2.55772e+03 -2.58241e+05 5.89722e+02 -1.43373e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61078e+04 -8.72648e+04 2.32643e+05 3.00321e+02 -2.68464e+01 Constr. rmsd 3.01832e-06 DD step 8444999 vol min/aver 0.341 load imb.: force 10.7% pme mesh/force 1.082 Step Time 8445000 16890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43372e+03 2.46639e+04 1.79215e+04 1.65641e+02 3.48921e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63022e+04 -2.32736e+03 -2.59035e+05 5.87738e+02 -1.43798e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55804e+04 -8.82177e+04 2.32670e+05 2.97498e+02 2.58265e+01 Constr. rmsd 2.94656e-06 DD step 8445999 vol min/aver 0.339 load imb.: force 15.6% pme mesh/force 1.114 Step Time 8446000 16892.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62159e+03 2.45225e+04 1.79314e+04 1.63910e+02 3.37838e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61875e+04 -2.98951e+03 -2.57884e+05 6.57781e+02 -1.43410e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48455e+04 -8.85647e+04 2.32846e+05 2.93564e+02 -4.12760e+02 Constr. rmsd 3.00780e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8446999 vol min/aver 0.337! load imb.: force 8.9% pme mesh/force 1.106 Step Time 8447000 16894.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52516e+03 2.47808e+04 1.78187e+04 1.49131e+02 3.38642e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61449e+04 -2.33682e+03 -2.58800e+05 6.16895e+02 -1.43715e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55271e+04 -8.81876e+04 2.32822e+05 2.97213e+02 -5.14075e+01 Constr. rmsd 3.06462e-06 DD step 8447999 vol min/aver 0.355 load imb.: force 9.5% pme mesh/force 1.066 Step Time 8448000 16896.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.89654e+03 2.48103e+04 1.76839e+04 1.74648e+02 3.35974e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59854e+04 -2.60943e+03 -2.58273e+05 6.21112e+02 -1.43351e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55472e+04 -8.78034e+04 2.32989e+05 2.97321e+02 -2.96220e+02 Constr. rmsd 2.89110e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 8448999 vol min/aver 0.339! load imb.: force 10.3% pme mesh/force 1.119 Step Time 8449000 16898.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42776e+03 2.41730e+04 1.79350e+04 1.66072e+02 3.45588e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61391e+04 -2.30060e+03 -2.59039e+05 6.27591e+02 -1.44415e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54887e+04 -8.89265e+04 2.32768e+05 2.97007e+02 3.54163e+02 Constr. rmsd 3.01831e-06 DD step 8449999 vol min/aver 0.324 load imb.: force 13.2% pme mesh/force 1.121 Step Time 8450000 16900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47444e+03 2.40583e+04 1.79384e+04 2.23057e+02 3.37541e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60916e+04 -2.72312e+03 -2.59071e+05 6.09169e+02 -1.45023e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54763e+04 -8.95471e+04 2.32880e+05 2.96941e+02 -1.47542e+02 Constr. rmsd 3.08317e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 8450999 vol min/aver 0.344! load imb.: force 17.9% pme mesh/force 1.076 Step Time 8451000 16902.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56241e+03 2.42758e+04 1.79864e+04 1.82228e+02 3.41957e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62435e+04 -1.95325e+03 -2.58898e+05 6.21178e+02 -1.43560e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47532e+04 -8.88071e+04 2.32786e+05 2.93070e+02 -2.80561e+02 Constr. rmsd 3.11835e-06 DD step 8451999 vol min/aver 0.313 load imb.: force 15.4% pme mesh/force 1.090 Step Time 8452000 16904.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48280e+03 2.44518e+04 1.80108e+04 1.81646e+02 3.33288e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59826e+04 -2.62071e+03 -2.58485e+05 6.10226e+02 -1.44053e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55566e+04 -8.84963e+04 2.32855e+05 2.97371e+02 -5.98221e+01 Constr. rmsd 3.02604e-06 DD step 8452999 vol min/aver 0.337 load imb.: force 13.3% pme mesh/force 1.111 Step Time 8453000 16906.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48985e+03 2.42698e+04 1.78548e+04 1.87059e+02 3.41350e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60534e+04 -1.89935e+03 -2.58992e+05 6.13701e+02 -1.44009e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48671e+04 -8.91420e+04 2.32916e+05 2.93680e+02 4.34856e+00 Constr. rmsd 2.92216e-06 DD step 8453999 vol min/aver 0.315 load imb.: force 14.2% pme mesh/force 1.153 Step Time 8454000 16908.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60429e+03 2.42354e+04 1.80117e+04 2.02752e+02 3.51322e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60293e+04 -2.38554e+03 -2.59068e+05 6.41650e+02 -1.44216e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53106e+04 -8.89049e+04 2.32803e+05 2.96054e+02 8.42283e+01 Constr. rmsd 3.00612e-06 DD step 8454999 vol min/aver 0.320 load imb.: force 11.1% pme mesh/force 1.114 Step Time 8455000 16910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61430e+03 2.42525e+04 1.79368e+04 2.23702e+02 3.42363e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63384e+04 -2.74977e+03 -2.58038e+05 5.90582e+02 -1.43408e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55071e+04 -8.79010e+04 2.32877e+05 2.97106e+02 -2.93724e+02 Constr. rmsd 3.01707e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8455999 vol min/aver 0.320! load imb.: force 8.8% pme mesh/force 1.130 Step Time 8456000 16912.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58021e+03 2.47175e+04 1.80010e+04 2.08882e+02 3.32195e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59522e+04 -1.98644e+03 -2.58691e+05 5.89277e+02 -1.43307e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51139e+04 -8.81929e+04 2.33085e+05 2.95001e+02 -2.06210e+02 Constr. rmsd 3.06982e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8456999 vol min/aver 0.340! load imb.: force 13.0% pme mesh/force 1.062 Step Time 8457000 16914.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56288e+03 2.39755e+04 1.79450e+04 1.70337e+02 3.50731e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61411e+04 -2.35271e+03 -2.58909e+05 6.14436e+02 -1.44345e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50593e+04 -8.92860e+04 2.33062e+05 2.94709e+02 -2.76625e+02 Constr. rmsd 2.88771e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8457999 vol min/aver 0.343! load imb.: force 11.1% pme mesh/force 1.107 Step Time 8458000 16916.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51354e+03 2.40929e+04 1.79142e+04 1.93315e+02 3.44678e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63136e+04 -1.25406e+03 -2.60501e+05 6.40384e+02 -1.44640e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47696e+04 -8.98706e+04 2.33067e+05 2.93158e+02 2.33902e+02 Constr. rmsd 2.99430e-06 DD step 8458999 vol min/aver 0.346 load imb.: force 11.3% pme mesh/force 1.106 Step Time 8459000 16918.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53089e+03 2.43296e+04 1.78746e+04 2.06485e+02 3.44288e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59359e+04 -1.76904e+03 -2.59674e+05 6.36793e+02 -1.44486e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55336e+04 -8.89523e+04 2.33076e+05 2.97248e+02 1.17954e+02 Constr. rmsd 3.18066e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8459999 vol min/aver 0.359! load imb.: force 12.0% pme mesh/force 1.103 Step Time 8460000 16920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40640e+03 2.44250e+04 1.79510e+04 1.82867e+02 3.48422e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62303e+04 -1.69268e+03 -2.59357e+05 6.37508e+02 -1.43732e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57421e+04 -8.79904e+04 2.33007e+05 2.98364e+02 -6.75707e+01 Constr. rmsd 3.13260e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8460999 vol min/aver 0.324! load imb.: force 12.0% pme mesh/force 1.080 Step Time 8461000 16922.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54047e+03 2.44356e+04 1.80054e+04 1.96206e+02 3.38452e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60679e+04 -2.25934e+03 -2.58707e+05 6.32906e+02 -1.43703e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59991e+04 -8.77040e+04 2.33087e+05 2.99740e+02 -3.31754e+02 Constr. rmsd 3.02034e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8461999 vol min/aver 0.323! load imb.: force 10.2% pme mesh/force 1.127 Step Time 8462000 16924.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39631e+03 2.41252e+04 1.79117e+04 1.86747e+02 3.50492e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59152e+04 -2.19340e+03 -2.58934e+05 6.24990e+02 -1.44462e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54497e+04 -8.90127e+04 2.33056e+05 2.96799e+02 1.94767e+02 Constr. rmsd 3.01893e-06 DD step 8462999 vol min/aver 0.328 load imb.: force 10.4% pme mesh/force 1.130 Step Time 8463000 16926.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48219e+03 2.41329e+04 1.80532e+04 2.42054e+02 3.50303e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60153e+04 -1.65403e+03 -2.59522e+05 6.20142e+02 -1.44127e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55824e+04 -8.85450e+04 2.33097e+05 2.97509e+02 1.60688e+02 Constr. rmsd 3.08844e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8463999 vol min/aver 0.324! load imb.: force 12.7% pme mesh/force 1.101 Step Time 8464000 16928.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48158e+03 2.45939e+04 1.79042e+04 1.66168e+02 3.38660e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59157e+04 -2.19654e+03 -2.58485e+05 6.30697e+02 -1.43603e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53796e+04 -8.82231e+04 2.33054e+05 2.96424e+02 -1.13780e+02 Constr. rmsd 2.96534e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8464999 vol min/aver 0.347! load imb.: force 9.0% pme mesh/force 1.139 Step Time 8465000 16930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38586e+03 2.41441e+04 1.77798e+04 1.92683e+02 3.49486e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61598e+04 -1.99091e+03 -2.58597e+05 6.02105e+02 -1.43829e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52679e+04 -8.85608e+04 2.33207e+05 2.95825e+02 6.44928e+01 Constr. rmsd 3.16890e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8465999 vol min/aver 0.355! load imb.: force 10.8% pme mesh/force 1.105 Step Time 8466000 16932.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26619e+03 2.45824e+04 1.79711e+04 1.77987e+02 3.46048e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59462e+04 -2.52681e+03 -2.58582e+05 6.33495e+02 -1.44071e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54318e+04 -8.86394e+04 2.33377e+05 2.96703e+02 -1.98645e+02 Constr. rmsd 3.11246e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8466999 vol min/aver 0.342! load imb.: force 10.5% pme mesh/force 1.084 Step Time 8467000 16934.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59569e+03 2.41308e+04 1.81624e+04 2.15518e+02 3.45536e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60328e+04 -2.18156e+03 -2.59479e+05 6.30627e+02 -1.44438e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55738e+04 -8.88639e+04 2.33491e+05 2.97463e+02 3.60632e+00 Constr. rmsd 2.95225e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8467999 vol min/aver 0.336! load imb.: force 8.9% pme mesh/force 1.145 Step Time 8468000 16936.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46573e+03 2.40528e+04 1.77244e+04 2.02229e+02 3.48311e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60930e+04 -2.32719e+03 -2.59359e+05 6.11129e+02 -1.45054e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60843e+04 -8.89693e+04 2.33538e+05 3.00195e+02 -4.35517e+02 Constr. rmsd 2.96871e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8468999 vol min/aver 0.331! load imb.: force 12.2% pme mesh/force 1.062 Step Time 8469000 16938.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37050e+03 2.42694e+04 1.78695e+04 2.25053e+02 3.53334e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60540e+04 -2.57932e+03 -2.58443e+05 6.43763e+02 -1.44057e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62842e+04 -8.77730e+04 2.33618e+05 3.01266e+02 3.18587e+02 Constr. rmsd 3.08485e-06 DD step 8469999 vol min/aver 0.337 load imb.: force 8.9% pme mesh/force 1.110 Step Time 8470000 16940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45482e+03 2.40645e+04 1.82432e+04 1.71934e+02 3.50555e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58828e+04 -1.71813e+03 -2.59334e+05 5.84928e+02 -1.44144e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51940e+04 -8.89502e+04 2.33590e+05 2.95430e+02 2.02167e+02 Constr. rmsd 3.02788e-06 DD step 8470999 vol min/aver 0.335 load imb.: force 9.6% pme mesh/force 1.128 Step Time 8471000 16942.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52095e+03 2.40348e+04 1.79679e+04 2.06381e+02 3.45475e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57316e+04 -2.47610e+03 -2.58643e+05 6.73491e+02 -1.44529e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49789e+04 -8.95503e+04 2.33619e+05 2.94279e+02 -2.16935e+02 Constr. rmsd 2.95905e-06 DD step 8471999 vol min/aver 0.328 load imb.: force 10.7% pme mesh/force 1.099 Step Time 8472000 16944.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47055e+03 2.44682e+04 1.78647e+04 1.94562e+02 3.34930e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57176e+04 -2.31573e+03 -2.58680e+05 5.84568e+02 -1.44346e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49753e+04 -8.93706e+04 2.33623e+05 2.94259e+02 -2.55115e+02 Constr. rmsd 2.96676e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8472999 vol min/aver 0.312! load imb.: force 11.3% pme mesh/force 1.055 Step Time 8473000 16946.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34383e+03 2.40392e+04 1.78990e+04 1.85956e+02 3.44977e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60427e+04 -1.87796e+03 -2.60152e+05 6.31173e+02 -1.45439e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63831e+04 -8.90558e+04 2.33812e+05 3.01795e+02 2.23246e+02 Constr. rmsd 3.00594e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8473999 vol min/aver 0.345! load imb.: force 11.5% pme mesh/force 1.098 Step Time 8474000 16948.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57446e+03 2.45371e+04 1.78711e+04 1.94506e+02 3.44525e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59500e+04 -1.90394e+03 -2.59699e+05 5.76365e+02 -1.44454e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56248e+04 -8.88294e+04 2.33934e+05 2.97736e+02 -2.68790e+02 Constr. rmsd 3.06189e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 8474999 vol min/aver 0.326! load imb.: force 10.0% pme mesh/force 1.113 Step Time 8475000 16950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49495e+03 2.44223e+04 1.78372e+04 2.37102e+02 3.45510e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60776e+04 -1.95272e+03 -2.59980e+05 5.94315e+02 -1.44815e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52185e+04 -8.95960e+04 2.33974e+05 2.95561e+02 -6.61415e+01 Constr. rmsd 2.98065e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8475999 vol min/aver 0.331! load imb.: force 12.1% pme mesh/force 1.185 Step Time 8476000 16952.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65346e+03 2.43026e+04 1.78261e+04 1.74133e+02 3.41036e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58293e+04 -1.86474e+03 -2.59437e+05 5.98479e+02 -1.44508e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50189e+04 -8.94887e+04 2.33882e+05 2.94493e+02 7.18794e+01 Constr. rmsd 2.89397e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8476999 vol min/aver 0.351! load imb.: force 12.2% pme mesh/force 1.129 Step Time 8477000 16954.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47518e+03 2.44346e+04 1.79067e+04 2.20245e+02 3.44354e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58079e+04 -2.84526e+03 -2.58558e+05 6.21146e+02 -1.44494e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51305e+04 -8.93637e+04 2.33846e+05 2.95090e+02 -5.54848e+02 Constr. rmsd 2.97855e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8477999 vol min/aver 0.350! load imb.: force 12.0% pme mesh/force 1.123 Step Time 8478000 16956.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60563e+03 2.44926e+04 1.78299e+04 1.83426e+02 3.36036e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59716e+04 -1.89056e+03 -2.59166e+05 5.95842e+02 -1.44017e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50983e+04 -8.89190e+04 2.33964e+05 2.94918e+02 -9.99292e+01 Constr. rmsd 2.96168e-06 DD step 8478999 vol min/aver 0.338 load imb.: force 12.9% pme mesh/force 1.070 Step Time 8479000 16958.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50775e+03 2.44773e+04 1.79081e+04 1.99218e+02 3.46058e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60576e+04 -2.01000e+03 -2.58629e+05 6.28702e+02 -1.43400e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51180e+04 -8.82821e+04 2.33767e+05 2.95023e+02 9.85191e+01 Constr. rmsd 3.12705e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8479999 vol min/aver 0.353! load imb.: force 8.7% pme mesh/force 1.108 Step Time 8480000 16960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40032e+03 2.46637e+04 1.78078e+04 1.55445e+02 3.44202e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59862e+04 -2.69307e+03 -2.58189e+05 5.77492e+02 -1.43849e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63036e+04 -8.75453e+04 2.33905e+05 3.01369e+02 2.18811e+02 Constr. rmsd 2.92605e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8480999 vol min/aver 0.343! load imb.: force 13.9% pme mesh/force 1.095 Step Time 8481000 16962.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55341e+03 2.42376e+04 1.80504e+04 1.79545e+02 3.44096e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61119e+04 -2.46097e+03 -2.58636e+05 6.29226e+02 -1.43894e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58666e+04 -8.80269e+04 2.33851e+05 2.99030e+02 8.96688e+01 Constr. rmsd 3.07706e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8481999 vol min/aver 0.347! load imb.: force 9.5% pme mesh/force 1.108 Step Time 8482000 16964.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43510e+03 2.43956e+04 1.78699e+04 1.62756e+02 3.40819e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60751e+04 -2.20223e+03 -2.59178e+05 6.42056e+02 -1.44392e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54887e+04 -8.89032e+04 2.33987e+05 2.97007e+02 -2.42258e+02 Constr. rmsd 3.14020e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8482999 vol min/aver 0.335! load imb.: force 12.1% pme mesh/force 1.121 Step Time 8483000 16966.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37963e+03 2.44786e+04 1.79424e+04 1.83764e+02 3.49406e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59474e+04 -2.92670e+03 -2.58422e+05 5.67037e+02 -1.44356e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52176e+04 -8.91383e+04 2.34063e+05 2.95556e+02 -4.44230e+02 Constr. rmsd 2.90155e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8483999 vol min/aver 0.324! load imb.: force 11.5% pme mesh/force 1.085 Step Time 8484000 16968.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56078e+03 2.43636e+04 1.78686e+04 1.86651e+02 3.46194e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58755e+04 -2.32929e+03 -2.58913e+05 6.21211e+02 -1.44304e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50097e+04 -8.92943e+04 2.34055e+05 2.94443e+02 -3.67316e+01 Constr. rmsd 3.03956e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8484999 vol min/aver 0.338! load imb.: force 10.2% pme mesh/force 1.108 Step Time 8485000 16970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44611e+03 2.44149e+04 1.75896e+04 1.63310e+02 3.44819e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60204e+04 -2.69135e+03 -2.58738e+05 6.36544e+02 -1.44710e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48893e+04 -8.98209e+04 2.34147e+05 2.93799e+02 -2.26128e+02 Constr. rmsd 2.96279e-06 DD step 8485999 vol min/aver 0.357 load imb.: force 10.1% pme mesh/force 1.108 Step Time 8486000 16972.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49371e+03 2.44773e+04 1.79672e+04 1.79327e+02 3.32408e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57641e+04 -1.98703e+03 -2.59305e+05 5.97151e+02 -1.44489e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45468e+04 -8.99423e+04 2.34201e+05 2.91966e+02 -8.24960e+01 Constr. rmsd 2.97846e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8486999 vol min/aver 0.320! load imb.: force 14.3% pme mesh/force 1.115 Step Time 8487000 16974.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54295e+03 2.46478e+04 1.76783e+04 2.07766e+02 3.36104e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57879e+04 -2.20557e+03 -2.58932e+05 6.21756e+02 -1.44290e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58511e+04 -8.84385e+04 2.34246e+05 2.98947e+02 -1.39818e+02 Constr. rmsd 3.03661e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 8487999 vol min/aver 0.321! load imb.: force 10.2% pme mesh/force 1.111 Step Time 8488000 16976.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46129e+03 2.47802e+04 1.77107e+04 1.86392e+02 3.36887e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58203e+04 -1.97779e+03 -2.59132e+05 6.06131e+02 -1.44176e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54212e+04 -8.87547e+04 2.34216e+05 2.96646e+02 1.02080e+02 Constr. rmsd 2.94056e-06 DD step 8488999 vol min/aver 0.331 load imb.: force 9.4% pme mesh/force 1.095 Step Time 8489000 16978.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39335e+03 2.43414e+04 1.77436e+04 1.60238e+02 3.43294e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59560e+04 -1.57418e+03 -2.60199e+05 6.37375e+02 -1.45108e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51072e+04 -9.00009e+04 2.34276e+05 2.94965e+02 -6.24335e+01 Constr. rmsd 3.03440e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8489999 vol min/aver 0.340! load imb.: force 9.4% pme mesh/force 1.098 Step Time 8490000 16980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51425e+03 2.47299e+04 1.79530e+04 1.45207e+02 3.48585e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60942e+04 -1.86526e+03 -2.59563e+05 6.09878e+02 -1.43896e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48620e+04 -8.90338e+04 2.34462e+05 2.93653e+02 -1.02049e+02 Constr. rmsd 2.93551e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8490999 vol min/aver 0.332! load imb.: force 12.2% pme mesh/force 1.096 Step Time 8491000 16982.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35012e+03 2.41261e+04 1.79122e+04 1.94290e+02 3.43209e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60459e+04 -2.02463e+03 -2.59645e+05 6.26643e+02 -1.44982e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53904e+04 -8.95917e+04 2.34311e+05 2.96481e+02 -1.78691e+02 Constr. rmsd 3.23651e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8491999 vol min/aver 0.340! load imb.: force 10.8% pme mesh/force 1.119 Step Time 8492000 16984.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48731e+03 2.45350e+04 1.77927e+04 1.94647e+02 3.46936e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58194e+04 -2.09435e+03 -2.58875e+05 5.92533e+02 -1.44079e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50895e+04 -8.89891e+04 2.34415e+05 2.94871e+02 1.57600e+02 Constr. rmsd 2.92938e-06 DD step 8492999 vol min/aver 0.352 load imb.: force 11.3% pme mesh/force 1.083 Step Time 8493000 16986.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36657e+03 2.47301e+04 1.79329e+04 1.60723e+02 3.38168e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58522e+04 -2.18155e+03 -2.59352e+05 6.10410e+02 -1.44499e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51105e+04 -8.93881e+04 2.34436e+05 2.94983e+02 -2.56759e+02 Constr. rmsd 3.03626e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8493999 vol min/aver 0.364! load imb.: force 11.2% pme mesh/force 1.080 Step Time 8494000 16988.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37042e+03 2.44932e+04 1.80187e+04 2.24953e+02 3.41010e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58197e+04 -2.35056e+03 -2.58413e+05 6.17423e+02 -1.43810e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53298e+04 -8.84797e+04 2.34482e+05 2.96157e+02 1.64982e+02 Constr. rmsd 3.03059e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8494999 vol min/aver 0.368! load imb.: force 9.7% pme mesh/force 1.126 Step Time 8495000 16990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37017e+03 2.46442e+04 1.81233e+04 2.08460e+02 3.44920e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60431e+04 -2.20904e+03 -2.58807e+05 5.99778e+02 -1.43578e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54044e+04 -8.81734e+04 2.34514e+05 2.96556e+02 3.96127e+02 Constr. rmsd 3.18113e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8495999 vol min/aver 0.357! load imb.: force 11.3% pme mesh/force 1.125 Step Time 8496000 16992.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47649e+03 2.46568e+04 1.78878e+04 2.25675e+02 3.56602e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61002e+04 -2.66363e+03 -2.58968e+05 6.21686e+02 -1.44097e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49541e+04 -8.91431e+04 2.34626e+05 2.94146e+02 -4.42036e+02 Constr. rmsd 2.97187e-06 DD step 8496999 vol min/aver 0.366 load imb.: force 8.2% pme mesh/force 1.070 Step Time 8497000 16994.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51318e+03 2.40864e+04 1.78461e+04 1.86659e+02 3.42150e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59071e+04 -2.18875e+03 -2.59476e+05 6.13557e+02 -1.45090e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46014e+04 -9.04889e+04 2.34726e+05 2.92258e+02 4.83459e+02 Constr. rmsd 2.99589e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8497999 vol min/aver 0.354! load imb.: force 10.2% pme mesh/force 1.089 Step Time 8498000 16996.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40954e+03 2.39003e+04 1.77277e+04 2.42651e+02 3.38324e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57275e+04 -1.49981e+03 -2.59815e+05 6.06351e+02 -1.45317e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49420e+04 -9.03753e+04 2.34622e+05 2.94081e+02 4.89666e+02 Constr. rmsd 3.08316e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8498999 vol min/aver 0.330! load imb.: force 20.2% pme mesh/force 1.010 Step Time 8499000 16998.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48430e+03 2.49288e+04 1.78635e+04 2.11895e+02 3.37911e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58675e+04 -1.94922e+03 -2.58829e+05 6.07505e+02 -1.43436e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54241e+04 -8.80119e+04 2.34571e+05 2.96661e+02 -3.01031e+02 Constr. rmsd 2.99902e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8499999 vol min/aver 0.358! load imb.: force 12.1% pme mesh/force 1.088 Step Time 8500000 17000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59593e+03 2.45758e+04 1.80229e+04 2.08113e+02 3.33044e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57428e+04 -2.50277e+03 -2.57669e+05 6.90384e+02 -1.43005e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57022e+04 -8.73031e+04 2.34696e+05 2.98150e+02 -3.81953e+02 Constr. rmsd 3.04444e-06 DD step 8500999 vol min/aver 0.353 load imb.: force 10.6% pme mesh/force 1.117 Step Time 8501000 17002.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55724e+03 2.48713e+04 1.80033e+04 1.66954e+02 3.38723e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58336e+04 -2.32869e+03 -2.58168e+05 6.39528e+02 -1.43038e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53967e+04 -8.76409e+04 2.34642e+05 2.96515e+02 -5.83005e+02 Constr. rmsd 3.04308e-06 DD step 8501999 vol min/aver 0.346 load imb.: force 11.3% pme mesh/force 1.112 Step Time 8502000 17004.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48890e+03 2.44076e+04 1.79222e+04 2.00226e+02 3.41775e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57564e+04 -2.35339e+03 -2.58190e+05 6.04526e+02 -1.43746e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56148e+04 -8.81313e+04 2.34692e+05 2.97682e+02 -2.82837e+02 Constr. rmsd 2.86916e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8502999 vol min/aver 0.340! load imb.: force 10.3% pme mesh/force 1.105 Step Time 8503000 17006.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46233e+03 2.40588e+04 1.79385e+04 2.15382e+02 3.41625e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58861e+04 -2.32198e+03 -2.59002e+05 6.19799e+02 -1.44727e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56667e+04 -8.90605e+04 2.34639e+05 2.97960e+02 -1.66537e+02 Constr. rmsd 2.99075e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8503999 vol min/aver 0.360! load imb.: force 15.5% pme mesh/force 1.044 Step Time 8504000 17008.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43812e+03 2.43690e+04 1.76292e+04 1.96011e+02 3.45550e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57988e+04 -1.81521e+03 -2.59830e+05 6.47990e+02 -1.45111e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47340e+04 -9.03770e+04 2.34818e+05 2.92968e+02 -2.17070e+02 Constr. rmsd 2.90101e-06 DD step 8504999 vol min/aver 0.338 load imb.: force 9.8% pme mesh/force 1.109 Step Time 8505000 17010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55170e+03 2.42463e+04 1.78999e+04 1.73642e+02 3.41801e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60320e+04 -1.84377e+03 -2.59634e+05 6.16386e+02 -1.44540e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54877e+04 -8.90520e+04 2.34842e+05 2.97002e+02 -5.14848e+02 Constr. rmsd 2.96298e-06 DD step 8505999 vol min/aver 0.317 load imb.: force 10.4% pme mesh/force 1.134 Step Time 8506000 17012.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57893e+03 2.44730e+04 1.79018e+04 1.53646e+02 3.36513e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58286e+04 -1.75414e+03 -2.59285e+05 6.37875e+02 -1.44100e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55452e+04 -8.85550e+04 2.34629e+05 2.97310e+02 -2.68449e+02 Constr. rmsd 3.01292e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8506999 vol min/aver 0.321! load imb.: force 8.9% pme mesh/force 1.125 Step Time 8507000 17014.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60896e+03 2.48719e+04 1.79819e+04 1.75384e+02 3.47763e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59000e+04 -1.74058e+03 -2.58831e+05 6.35753e+02 -1.42920e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62653e+04 -8.66550e+04 2.34715e+05 3.01164e+02 3.02122e+02 Constr. rmsd 3.05714e-06 DD step 8507999 vol min/aver 0.305 load imb.: force 10.3% pme mesh/force 1.103 Step Time 8508000 17016.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45679e+03 2.49461e+04 1.79285e+04 2.21668e+02 3.34522e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58290e+04 -2.57305e+03 -2.58381e+05 6.09851e+02 -1.43617e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52613e+04 -8.83557e+04 2.34861e+05 2.95790e+02 -3.10908e+01 Constr. rmsd 2.99332e-06 DD step 8508999 vol min/aver 0.317 load imb.: force 9.5% pme mesh/force 1.122 Step Time 8509000 17018.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65543e+03 2.44028e+04 1.76802e+04 1.64151e+02 3.42777e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61213e+04 -2.50858e+03 -2.58838e+05 6.34282e+02 -1.44261e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56498e+04 -8.86113e+04 2.34916e+05 2.97870e+02 -3.12861e+02 Constr. rmsd 3.02944e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8509999 vol min/aver 0.315! load imb.: force 8.7% pme mesh/force 1.131 Step Time 8510000 17020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41276e+03 2.41271e+04 1.77989e+04 1.83772e+02 3.38602e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60960e+04 -2.18316e+03 -2.59026e+05 6.47984e+02 -1.44556e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50101e+04 -8.95461e+04 2.34936e+05 2.94446e+02 1.42012e+02 Constr. rmsd 2.97989e-06 DD step 8510999 vol min/aver 0.323 load imb.: force 11.6% pme mesh/force 1.105 Step Time 8511000 17022.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52109e+03 2.39743e+04 1.78890e+04 2.02242e+02 3.52048e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60475e+04 -2.39683e+03 -2.58753e+05 5.88630e+02 -1.44407e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54339e+04 -8.89732e+04 2.35021e+05 2.96714e+02 -4.57420e+02 Constr. rmsd 2.96998e-06 DD step 8511999 vol min/aver 0.330 load imb.: force 9.8% pme mesh/force 1.099 Step Time 8512000 17024.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54922e+03 2.48367e+04 1.79763e+04 1.77566e+02 3.48113e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61108e+04 -2.07750e+03 -2.58462e+05 6.10058e+02 -1.42798e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56175e+04 -8.71802e+04 2.35132e+05 2.97697e+02 -2.79486e+01 Constr. rmsd 2.96284e-06 DD step 8512999 vol min/aver 0.324 load imb.: force 8.8% pme mesh/force 1.101 Step Time 8513000 17026.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47281e+03 2.41080e+04 1.79832e+04 2.29181e+02 3.47863e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61033e+04 -1.88710e+03 -2.59049e+05 6.24867e+02 -1.43936e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61216e+04 -8.78147e+04 2.35133e+05 3.00395e+02 4.66221e+02 Constr. rmsd 3.18998e-06 DD step 8513999 vol min/aver 0.316 load imb.: force 8.7% pme mesh/force 1.106 Step Time 8514000 17028.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55207e+03 2.43938e+04 1.80129e+04 1.67599e+02 3.43102e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64226e+04 -1.99967e+03 -2.59356e+05 6.24080e+02 -1.43752e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49348e+04 -8.88168e+04 2.35238e+05 2.94043e+02 -1.63535e+02 Constr. rmsd 2.96207e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8514999 vol min/aver 0.312! load imb.: force 9.2% pme mesh/force 1.122 Step Time 8515000 17030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22364e+03 2.45763e+04 1.78558e+04 1.66114e+02 3.28154e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61084e+04 -1.34009e+03 -2.60748e+05 6.27649e+02 -1.45248e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50280e+04 -9.02202e+04 2.35294e+05 2.94542e+02 6.92286e+01 Constr. rmsd 2.89307e-06 DD step 8515999 vol min/aver 0.296 load imb.: force 10.5% pme mesh/force 1.106 Step Time 8516000 17032.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43144e+03 2.43657e+04 1.78858e+04 1.45913e+02 3.49606e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61838e+04 -2.44936e+03 -2.59800e+05 6.64075e+02 -1.45077e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53096e+04 -8.97674e+04 2.35552e+05 2.96049e+02 -8.06468e+01 Constr. rmsd 2.98270e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8516999 vol min/aver 0.307! load imb.: force 9.7% pme mesh/force 1.134 Step Time 8517000 17034.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44634e+03 2.47606e+04 1.79733e+04 1.89957e+02 3.32910e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61076e+04 -2.66010e+03 -2.58734e+05 6.31500e+02 -1.43956e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51053e+04 -8.88503e+04 2.35495e+05 2.94955e+02 -4.11804e+02 Constr. rmsd 2.97777e-06 DD step 8517999 vol min/aver 0.332 load imb.: force 8.1% pme mesh/force 1.123 Step Time 8518000 17036.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45777e+03 2.45213e+04 1.78797e+04 2.14449e+02 3.46847e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62183e+04 -2.13942e+03 -2.58969e+05 5.93645e+02 -1.43755e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51700e+04 -8.85846e+04 2.35471e+05 2.95302e+02 3.34544e+02 Constr. rmsd 2.97053e-06 DD step 8518999 vol min/aver 0.315 load imb.: force 10.2% pme mesh/force 1.101 Step Time 8519000 17038.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57536e+03 2.39118e+04 1.78657e+04 2.14813e+02 3.44795e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61470e+04 -2.71425e+03 -2.58689e+05 6.14867e+02 -1.44626e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50193e+04 -8.96065e+04 2.35447e+05 2.94495e+02 4.38039e+01 Constr. rmsd 2.98932e-06 DD step 8519999 vol min/aver 0.319 load imb.: force 10.5% pme mesh/force 1.112 Step Time 8520000 17040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39343e+03 2.42373e+04 1.77490e+04 1.80510e+02 3.45046e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61810e+04 -1.47204e+03 -2.60128e+05 6.03881e+02 -1.44805e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48739e+04 -8.99308e+04 2.35457e+05 2.93716e+02 3.69701e+02 Constr. rmsd 3.01746e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8520999 vol min/aver 0.309! load imb.: force 11.9% pme mesh/force 1.041 Step Time 8521000 17042.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41474e+03 2.43875e+04 1.78401e+04 2.12903e+02 3.34587e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64269e+04 -1.98989e+03 -2.59260e+05 6.59299e+02 -1.43963e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50268e+04 -8.89362e+04 2.35478e+05 2.94535e+02 -1.13767e+02 Constr. rmsd 2.98771e-06 DD step 8521999 vol min/aver 0.309 load imb.: force 10.5% pme mesh/force 1.124 Step Time 8522000 17044.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47106e+03 2.44283e+04 1.79992e+04 1.87267e+02 3.46690e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62981e+04 -1.90195e+03 -2.59535e+05 5.83989e+02 -1.44002e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53062e+04 -8.86957e+04 2.35537e+05 2.96030e+02 -1.78783e+02 Constr. rmsd 3.05506e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8522999 vol min/aver 0.318! load imb.: force 9.1% pme mesh/force 1.109 Step Time 8523000 17046.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34483e+03 2.45838e+04 1.79026e+04 1.89929e+02 3.41040e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62896e+04 -2.41706e+03 -2.59383e+05 6.25953e+02 -1.44453e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44249e+04 -9.00277e+04 2.35639e+05 2.91313e+02 2.41302e+02 Constr. rmsd 2.82011e-06 DD step 8523999 vol min/aver 0.322 load imb.: force 10.5% pme mesh/force 1.134 Step Time 8524000 17048.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52848e+03 2.41168e+04 1.79908e+04 1.72586e+02 3.45607e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63953e+04 -2.45276e+03 -2.59285e+05 6.71785e+02 -1.44405e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53704e+04 -8.90351e+04 2.35720e+05 2.96374e+02 1.34610e+02 Constr. rmsd 3.23113e-06 DD step 8524999 vol min/aver 0.305 load imb.: force 9.7% pme mesh/force 1.180 Step Time 8525000 17050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45948e+03 2.41059e+04 1.81252e+04 1.75909e+02 3.44722e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61105e+04 -2.45091e+03 -2.58723e+05 6.42294e+02 -1.44107e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55723e+04 -8.85349e+04 2.35761e+05 2.97455e+02 -1.59870e+02 Constr. rmsd 3.16911e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8525999 vol min/aver 0.289! load imb.: force 10.1% pme mesh/force 1.084 Step Time 8526000 17052.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48952e+03 2.43073e+04 1.80650e+04 1.50367e+02 3.40925e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61939e+04 -2.88989e+03 -2.58336e+05 6.67238e+02 -1.43943e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54263e+04 -8.85171e+04 2.35799e+05 2.96674e+02 -8.47694e+01 Constr. rmsd 3.11045e-06 DD step 8526999 vol min/aver 0.311 load imb.: force 10.4% pme mesh/force 1.112 Step Time 8527000 17054.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40165e+03 2.42976e+04 1.81180e+04 1.92823e+02 3.42444e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61456e+04 -2.65095e+03 -2.58909e+05 6.11934e+02 -1.44368e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50702e+04 -8.92973e+04 2.35780e+05 2.94767e+02 -2.18789e+01 Constr. rmsd 3.13311e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8527999 vol min/aver 0.307! load imb.: force 8.1% pme mesh/force 1.102 Step Time 8528000 17056.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50734e+03 2.43525e+04 1.79937e+04 1.54176e+02 3.43549e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60222e+04 -2.65202e+03 -2.58660e+05 6.04166e+02 -1.44242e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51490e+04 -8.90932e+04 2.35816e+05 2.95189e+02 -1.15485e+02 Constr. rmsd 3.08097e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 8528999 vol min/aver 0.308! load imb.: force 10.8% pme mesh/force 1.108 Step Time 8529000 17058.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40020e+03 2.39346e+04 1.81088e+04 2.00713e+02 3.53390e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60689e+04 -2.46369e+03 -2.58797e+05 5.75056e+02 -1.44438e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58859e+04 -8.85521e+04 2.35813e+05 2.99133e+02 1.06389e+02 Constr. rmsd 3.07930e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8529999 vol min/aver 0.301! load imb.: force 9.2% pme mesh/force 1.075 Step Time 8530000 17060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36958e+03 2.44974e+04 1.81382e+04 2.11443e+02 3.40956e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61157e+04 -2.31842e+03 -2.58946e+05 6.20635e+02 -1.43901e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50441e+04 -8.88572e+04 2.35841e+05 2.94628e+02 -1.43748e+02 Constr. rmsd 3.00090e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8530999 vol min/aver 0.291! load imb.: force 11.1% pme mesh/force 1.168 Step Time 8531000 17062.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56371e+03 2.47160e+04 1.78878e+04 1.61595e+02 3.47246e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62412e+04 -2.54203e+03 -2.58630e+05 6.51378e+02 -1.43478e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55168e+04 -8.79609e+04 2.35876e+05 2.97158e+02 -5.47066e+01 Constr. rmsd 3.07231e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8531999 vol min/aver 0.296! load imb.: force 12.0% pme mesh/force 1.132 Step Time 8532000 17064.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43371e+03 2.42928e+04 1.77753e+04 1.58168e+02 3.50517e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64683e+04 -2.29170e+03 -2.59557e+05 6.05623e+02 -1.44610e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50098e+04 -8.95997e+04 2.35898e+05 2.94444e+02 -2.14908e+02 Constr. rmsd 2.89267e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8532999 vol min/aver 0.294! load imb.: force 8.4% pme mesh/force 1.109 Step Time 8533000 17066.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51337e+03 2.40434e+04 1.80510e+04 1.72258e+02 3.39320e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62512e+04 -2.10582e+03 -2.59090e+05 5.86066e+02 -1.44185e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52831e+04 -8.89019e+04 2.35934e+05 2.95907e+02 -7.10019e+01 Constr. rmsd 3.06303e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8533999 vol min/aver 0.294! load imb.: force 9.4% pme mesh/force 1.146 Step Time 8534000 17068.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45218e+03 2.44823e+04 1.80510e+04 1.73342e+02 3.49007e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62650e+04 -2.30995e+03 -2.58792e+05 5.98832e+02 -1.43590e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47378e+04 -8.88518e+04 2.35916e+05 2.92988e+02 -2.77795e+01 Constr. rmsd 2.84989e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8534999 vol min/aver 0.309! load imb.: force 9.8% pme mesh/force 1.131 Step Time 8535000 17070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37004e+03 2.46941e+04 1.78285e+04 1.74867e+02 3.35599e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62940e+04 -2.03298e+03 -2.59081e+05 6.00362e+02 -1.43797e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53890e+04 -8.84076e+04 2.36006e+05 2.96474e+02 -7.41905e+01 Constr. rmsd 3.11174e-06 DD step 8535999 vol min/aver 0.303 load imb.: force 9.1% pme mesh/force 1.104 Step Time 8536000 17072.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47995e+03 2.43120e+04 1.77725e+04 1.82676e+02 3.45161e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62995e+04 -1.83984e+03 -2.59410e+05 6.25420e+02 -1.44126e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56366e+04 -8.84896e+04 2.36215e+05 2.97799e+02 4.50583e+01 Constr. rmsd 3.16066e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8536999 vol min/aver 0.293! load imb.: force 8.8% pme mesh/force 1.124 Step Time 8537000 17074.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40186e+03 2.45652e+04 1.79501e+04 1.99834e+02 3.45226e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62225e+04 -1.27103e+03 -2.59462e+05 6.22815e+02 -1.43318e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51908e+04 -8.81277e+04 2.36185e+05 2.95413e+02 5.37754e+02 Constr. rmsd 3.01092e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8537999 vol min/aver 0.304! load imb.: force 10.2% pme mesh/force 1.117 Step Time 8538000 17076.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42480e+03 2.43977e+04 1.79104e+04 2.14621e+02 3.39906e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59875e+04 -1.81513e+03 -2.59271e+05 6.05013e+02 -1.44147e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56770e+04 -8.84698e+04 2.36133e+05 2.98016e+02 -3.67080e+01 Constr. rmsd 3.11670e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8538999 vol min/aver 0.315! load imb.: force 7.8% pme mesh/force 1.122 Step Time 8539000 17078.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56258e+03 2.45039e+04 1.78763e+04 2.03294e+02 3.28603e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61142e+04 -1.64662e+03 -2.60134e+05 6.00272e+02 -1.44634e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57200e+04 -8.89145e+04 2.36240e+05 2.98245e+02 -2.28351e+02 Constr. rmsd 2.91488e-06 DD step 8539999 vol min/aver 0.301 load imb.: force 9.6% pme mesh/force 1.137 Step Time 8540000 17080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64536e+03 2.43084e+04 1.79161e+04 1.57967e+02 3.37982e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62806e+04 -2.67125e+03 -2.58043e+05 5.86680e+02 -1.43440e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58613e+04 -8.75783e+04 2.36360e+05 2.99002e+02 -2.22614e+02 Constr. rmsd 3.08575e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8540999 vol min/aver 0.306! load imb.: force 11.8% pme mesh/force 1.123 Step Time 8541000 17082.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44281e+03 2.44122e+04 1.78318e+04 2.09675e+02 3.37176e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62311e+04 -2.70466e+03 -2.58311e+05 6.15391e+02 -1.43901e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51740e+04 -8.87269e+04 2.36268e+05 2.95323e+02 -1.60292e+02 Constr. rmsd 3.01310e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8541999 vol min/aver 0.309! load imb.: force 10.6% pme mesh/force 1.094 Step Time 8542000 17084.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35208e+03 2.44995e+04 1.79760e+04 1.52384e+02 3.49429e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61753e+04 -3.07459e+03 -2.57897e+05 6.15350e+02 -1.43706e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55387e+04 -8.81678e+04 2.36226e+05 2.97275e+02 4.15313e+01 Constr. rmsd 2.98481e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8542999 vol min/aver 0.321! load imb.: force 14.7% pme mesh/force 1.106 Step Time 8543000 17086.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38893e+03 2.45737e+04 1.79948e+04 1.54974e+02 3.44619e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63003e+04 -2.84479e+03 -2.58260e+05 6.19110e+02 -1.43627e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.66897e+04 -8.69372e+04 2.36436e+05 3.03436e+02 3.22764e+02 Constr. rmsd 3.15375e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8543999 vol min/aver 0.314! load imb.: force 8.7% pme mesh/force 1.136 Step Time 8544000 17088.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46926e+03 2.49160e+04 1.78909e+04 1.80941e+02 3.48882e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60484e+04 -2.59195e+03 -2.58730e+05 6.06983e+02 -1.43721e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53546e+04 -8.83661e+04 2.36445e+05 2.96289e+02 5.60082e+02 Constr. rmsd 2.88803e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8544999 vol min/aver 0.287! load imb.: force 7.4% pme mesh/force 1.099 Step Time 8545000 17090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39539e+03 2.45090e+04 1.81192e+04 1.87336e+02 3.43125e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59003e+04 -2.40789e+03 -2.58412e+05 5.98597e+02 -1.43679e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48264e+04 -8.88522e+04 2.36438e+05 2.93463e+02 9.76015e+01 Constr. rmsd 2.98359e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8545999 vol min/aver 0.284! load imb.: force 9.7% pme mesh/force 1.070 Step Time 8546000 17092.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49961e+03 2.46153e+04 1.78510e+04 1.72526e+02 3.33187e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60249e+04 -2.70160e+03 -2.58416e+05 6.12213e+02 -1.44010e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61813e+04 -8.78289e+04 2.36522e+05 3.00714e+02 1.44605e+02 Constr. rmsd 3.14040e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8546999 vol min/aver 0.310! load imb.: force 10.2% pme mesh/force 1.103 Step Time 8547000 17094.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43782e+03 2.45146e+04 1.78144e+04 1.82681e+02 3.44825e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61033e+04 -2.46094e+03 -2.58791e+05 6.31237e+02 -1.44120e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53113e+04 -8.88085e+04 2.36581e+05 2.96058e+02 -5.93968e+01 Constr. rmsd 3.13477e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8547999 vol min/aver 0.318! load imb.: force 9.8% pme mesh/force 1.113 Step Time 8548000 17096.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51821e+03 2.38091e+04 1.80935e+04 1.94756e+02 3.41134e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62730e+04 -2.72537e+03 -2.58930e+05 6.65016e+02 -1.44691e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54274e+04 -8.92634e+04 2.36682e+05 2.96679e+02 -1.72793e+01 Constr. rmsd 2.80806e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8548999 vol min/aver 0.314! load imb.: force 11.3% pme mesh/force 1.144 Step Time 8549000 17098.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29259e+03 2.40094e+04 1.79158e+04 1.73451e+02 3.48361e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63019e+04 -1.37581e+03 -2.60013e+05 6.26577e+02 -1.44585e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60631e+04 -8.85223e+04 2.36584e+05 3.00082e+02 6.96928e+02 Constr. rmsd 3.14790e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8549999 vol min/aver 0.334! load imb.: force 9.8% pme mesh/force 1.103 Step Time 8550000 17100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50833e+03 2.41631e+04 1.78839e+04 2.19171e+02 3.42500e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63999e+04 -1.90201e+03 -2.59766e+05 6.21926e+02 -1.44447e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57129e+04 -8.87339e+04 2.36651e+05 2.98207e+02 3.27667e+02 Constr. rmsd 3.13563e-06 DD step 8550999 vol min/aver 0.335 load imb.: force 8.7% pme mesh/force 1.114 Step Time 8551000 17102.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36487e+03 2.38444e+04 1.77227e+04 2.17837e+02 3.44783e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63666e+04 -1.82992e+03 -2.59217e+05 6.03947e+02 -1.44479e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56889e+04 -8.87901e+04 2.36776e+05 2.98079e+02 8.39541e+02 Constr. rmsd 2.99863e-06 DD step 8551999 vol min/aver 0.328 load imb.: force 18.8% pme mesh/force 1.031 Step Time 8552000 17104.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66193e+03 2.44908e+04 1.79443e+04 1.57434e+02 3.45212e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63904e+04 -3.39090e+03 -2.57347e+05 6.59975e+02 -1.42981e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56375e+04 -8.73431e+04 2.36795e+05 2.97804e+02 -2.42985e+02 Constr. rmsd 3.11533e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8552999 vol min/aver 0.327! load imb.: force 13.3% pme mesh/force 1.106 Step Time 8553000 17106.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38629e+03 2.40696e+04 1.79072e+04 1.97505e+02 3.50504e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59933e+04 -2.75449e+03 -2.58298e+05 5.86223e+02 -1.44407e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51281e+04 -8.92788e+04 2.36699e+05 2.95077e+02 1.55180e+02 Constr. rmsd 2.92228e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8553999 vol min/aver 0.293! load imb.: force 9.4% pme mesh/force 1.103 Step Time 8554000 17108.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48113e+03 2.39676e+04 1.78142e+04 1.92174e+02 3.46089e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64090e+04 -2.34191e+03 -2.59480e+05 6.01162e+02 -1.44895e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52222e+04 -8.96731e+04 2.36887e+05 2.95581e+02 2.60435e+02 Constr. rmsd 2.93174e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8554999 vol min/aver 0.292! load imb.: force 12.5% pme mesh/force 1.085 Step Time 8555000 17110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34376e+03 2.42210e+04 1.80273e+04 2.03358e+02 3.41769e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62161e+04 -2.12324e+03 -2.59633e+05 5.68118e+02 -1.44759e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51533e+04 -8.96052e+04 2.37065e+05 2.95212e+02 -3.05392e+01 Constr. rmsd 2.80650e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8555999 vol min/aver 0.304! load imb.: force 9.1% pme mesh/force 1.147 Step Time 8556000 17112.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46708e+03 2.42271e+04 1.79803e+04 1.51359e+02 3.44426e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60973e+04 -3.09900e+03 -2.58413e+05 6.34103e+02 -1.44511e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56018e+04 -8.89091e+04 2.37092e+05 2.97613e+02 -1.11419e+02 Constr. rmsd 2.91933e-06 DD step 8556999 vol min/aver 0.317 load imb.: force 9.5% pme mesh/force 1.101 Step Time 8557000 17114.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54316e+03 2.43670e+04 1.79850e+04 2.22791e+02 3.39281e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61067e+04 -1.74475e+03 -2.59511e+05 6.15034e+02 -1.44023e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56892e+04 -8.83340e+04 2.37148e+05 2.98081e+02 2.99981e+02 Constr. rmsd 2.98336e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8557999 vol min/aver 0.296! load imb.: force 14.1% pme mesh/force 1.060 Step Time 8558000 17116.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56524e+03 2.41771e+04 1.80341e+04 1.81057e+02 3.50978e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62242e+04 -2.64590e+03 -2.58597e+05 6.18908e+02 -1.43933e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58820e+04 -8.80505e+04 2.37011e+05 2.99113e+02 -1.48821e+02 Constr. rmsd 3.19260e-06 DD step 8558999 vol min/aver 0.295 load imb.: force 8.9% pme mesh/force 1.099 Step Time 8559000 17118.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61059e+03 2.43948e+04 1.77421e+04 2.03729e+02 3.42742e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59618e+04 -2.21066e+03 -2.59358e+05 6.25541e+02 -1.44603e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56336e+04 -8.89696e+04 2.36938e+05 2.97783e+02 1.06238e+02 Constr. rmsd 3.10584e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8559999 vol min/aver 0.289! load imb.: force 9.4% pme mesh/force 1.092 Step Time 8560000 17120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48862e+03 2.37852e+04 1.78816e+04 2.17874e+02 3.53284e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60795e+04 -1.94105e+03 -2.59882e+05 5.97058e+02 -1.45241e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49867e+04 -9.02540e+04 2.37064e+05 2.94320e+02 1.64989e+02 Constr. rmsd 3.02993e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8560999 vol min/aver 0.299! load imb.: force 10.2% pme mesh/force 1.111 Step Time 8561000 17122.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47189e+03 2.45373e+04 1.78808e+04 1.88778e+02 3.46051e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59889e+04 -2.64062e+03 -2.59272e+05 6.08271e+02 -1.44776e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47285e+04 -9.00479e+04 2.37164e+05 2.92939e+02 -1.11756e+02 Constr. rmsd 2.76948e-06 DD step 8561999 vol min/aver 0.326 load imb.: force 9.1% pme mesh/force 1.128 Step Time 8562000 17124.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56624e+03 2.45798e+04 1.79369e+04 1.63693e+02 3.41717e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59583e+04 -2.90773e+03 -2.57827e+05 6.13211e+02 -1.43499e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53413e+04 -8.81577e+04 2.37096e+05 2.96219e+02 -2.32021e+02 Constr. rmsd 3.01057e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8562999 vol min/aver 0.325! load imb.: force 13.4% pme mesh/force 1.096 Step Time 8563000 17126.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46211e+03 2.46884e+04 1.78877e+04 1.50009e+02 3.38251e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59996e+04 -2.32889e+03 -2.58695e+05 5.97045e+02 -1.43857e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58004e+04 -8.80565e+04 2.36972e+05 2.98676e+02 -9.78406e+01 Constr. rmsd 3.07616e-06 DD step 8563999 vol min/aver 0.323 load imb.: force 8.4% pme mesh/force 1.124 Step Time 8564000 17128.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52758e+03 2.49758e+04 1.78412e+04 2.31367e+02 3.35015e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58331e+04 -2.81886e+03 -2.58063e+05 6.26838e+02 -1.43496e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59906e+04 -8.75056e+04 2.37198e+05 2.99694e+02 2.00082e+02 Constr. rmsd 3.02604e-06 DD step 8564999 vol min/aver 0.317 load imb.: force 12.7% pme mesh/force 1.088 Step Time 8565000 17130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58290e+03 2.46005e+04 1.79563e+04 1.57131e+02 3.51187e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58835e+04 -2.72131e+03 -2.57525e+05 6.37239e+02 -1.42917e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52343e+04 -8.76827e+04 2.37202e+05 2.95646e+02 -2.34007e+02 Constr. rmsd 2.94823e-06 DD step 8565999 vol min/aver 0.318 load imb.: force 11.0% pme mesh/force 1.151 Step Time 8566000 17132.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72712e+03 2.44170e+04 1.79431e+04 1.62890e+02 3.49382e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58892e+04 -2.44880e+03 -2.58218e+05 6.11757e+02 -1.43422e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52042e+04 -8.82180e+04 2.37272e+05 2.95484e+02 -2.09814e+02 Constr. rmsd 2.90683e-06 DD step 8566999 vol min/aver 0.327 load imb.: force 8.2% pme mesh/force 1.118 Step Time 8567000 17134.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50564e+03 2.41265e+04 1.78789e+04 1.59121e+02 3.44091e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58207e+04 -2.88126e+03 -2.58659e+05 6.24897e+02 -1.44983e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57847e+04 -8.91985e+04 2.37325e+05 2.98592e+02 -3.10433e+02 Constr. rmsd 3.00417e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8567999 vol min/aver 0.314! load imb.: force 9.7% pme mesh/force 1.145 Step Time 8568000 17136.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42247e+03 2.49336e+04 1.79079e+04 1.65946e+02 3.36776e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55808e+04 -1.92392e+03 -2.59488e+05 6.28731e+02 -1.44405e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53380e+04 -8.90671e+04 2.37459e+05 2.96201e+02 4.63861e+02 Constr. rmsd 2.94352e-06 DD step 8568999 vol min/aver 0.304 load imb.: force 10.6% pme mesh/force 1.131 Step Time 8569000 17138.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61600e+03 2.44709e+04 1.78292e+04 1.91424e+02 3.46565e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58592e+04 -3.10284e+03 -2.57922e+05 6.43071e+02 -1.43950e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51830e+04 -8.87665e+04 2.37491e+05 2.95371e+02 -9.50768e+01 Constr. rmsd 3.08516e-06 DD step 8569999 vol min/aver 0.297 load imb.: force 8.2% pme mesh/force 1.102 Step Time 8570000 17140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44841e+03 2.43659e+04 1.79022e+04 1.81925e+02 3.49160e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56644e+04 -2.67531e+03 -2.58205e+05 6.56099e+02 -1.44170e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56915e+04 -8.84782e+04 2.37545e+05 2.98093e+02 2.75875e+02 Constr. rmsd 3.02166e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8570999 vol min/aver 0.307! load imb.: force 11.9% pme mesh/force 1.089 Step Time 8571000 17142.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50499e+03 2.42004e+04 1.77620e+04 2.18551e+02 3.47824e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57468e+04 -2.09755e+03 -2.58733e+05 6.12601e+02 -1.44307e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52307e+04 -8.90762e+04 2.37535e+05 2.95627e+02 7.14144e+02 Constr. rmsd 3.04800e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8571999 vol min/aver 0.317! load imb.: force 10.5% pme mesh/force 1.122 Step Time 8572000 17144.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57510e+03 2.40293e+04 1.77718e+04 1.87602e+02 3.36566e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58201e+04 -2.77933e+03 -2.59025e+05 5.89022e+02 -1.45465e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54915e+04 -8.99737e+04 2.37528e+05 2.97023e+02 -4.56518e+02 Constr. rmsd 2.95871e-06 DD step 8572999 vol min/aver 0.311 load imb.: force 9.7% pme mesh/force 1.137 Step Time 8573000 17146.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53470e+03 2.44191e+04 1.78075e+04 2.08310e+02 3.42291e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56749e+04 -2.46054e+03 -2.58948e+05 6.18578e+02 -1.44722e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46288e+04 -9.00934e+04 2.37546e+05 2.92405e+02 -4.72035e+02 Constr. rmsd 2.87503e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8573999 vol min/aver 0.312! load imb.: force 11.3% pme mesh/force 1.124 Step Time 8574000 17148.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59670e+03 2.43349e+04 1.77307e+04 2.09895e+02 3.48086e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58434e+04 -2.32825e+03 -2.59329e+05 6.20748e+02 -1.44840e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55610e+04 -8.92789e+04 2.37531e+05 2.97394e+02 2.40044e+02 Constr. rmsd 2.96259e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8574999 vol min/aver 0.300! load imb.: force 12.4% pme mesh/force 1.149 Step Time 8575000 17150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.74583e+03 2.45399e+04 1.77446e+04 1.63195e+02 3.34640e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56830e+04 -1.73307e+03 -2.59010e+05 6.07348e+02 -1.43912e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57770e+04 -8.81355e+04 2.37488e+05 2.98550e+02 6.66775e+01 Constr. rmsd 2.98416e-06 DD step 8575999 vol min/aver 0.297 load imb.: force 10.7% pme mesh/force 1.127 Step Time 8576000 17152.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60300e+03 2.48295e+04 1.79977e+04 2.05512e+02 3.41498e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56485e+04 -1.97896e+03 -2.58440e+05 6.26835e+02 -1.43093e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55936e+04 -8.74991e+04 2.37568e+05 2.97569e+02 -2.64830e+01 Constr. rmsd 3.10808e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8576999 vol min/aver 0.297! load imb.: force 8.4% pme mesh/force 1.113 Step Time 8577000 17154.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31141e+03 2.41644e+04 1.77157e+04 2.26471e+02 3.46080e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57156e+04 -1.87672e+03 -2.58739e+05 6.25856e+02 -1.44396e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51507e+04 -8.92452e+04 2.37666e+05 2.95198e+02 3.65467e+02 Constr. rmsd 3.10236e-06 DD step 8577999 vol min/aver 0.308 load imb.: force 11.1% pme mesh/force 1.138 Step Time 8578000 17156.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41965e+03 2.43705e+04 1.78865e+04 1.88454e+02 3.52029e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57943e+04 -2.71277e+03 -2.58088e+05 6.33453e+02 -1.43987e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53736e+04 -8.86136e+04 2.37668e+05 2.96392e+02 2.87747e+01 Constr. rmsd 2.97958e-06 DD step 8578999 vol min/aver 0.297 load imb.: force 10.0% pme mesh/force 1.118 Step Time 8579000 17158.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56883e+03 2.43054e+04 1.77435e+04 1.77077e+02 3.35414e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57954e+04 -1.72371e+03 -2.59445e+05 6.54242e+02 -1.44570e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53654e+04 -8.92044e+04 2.37712e+05 2.96348e+02 1.30713e+02 Constr. rmsd 3.16349e-06 DD step 8579999 vol min/aver 0.297 load imb.: force 11.7% pme mesh/force 1.119 Step Time 8580000 17160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31273e+03 2.43618e+04 1.79106e+04 1.82490e+02 3.32711e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56633e+04 -2.06623e+03 -2.58461e+05 6.26831e+02 -1.44142e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49264e+04 -8.92156e+04 2.37653e+05 2.93998e+02 -1.33148e+02 Constr. rmsd 3.07565e-06 DD step 8580999 vol min/aver 0.317 load imb.: force 12.5% pme mesh/force 1.128 Step Time 8581000 17162.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43498e+03 2.45112e+04 1.78043e+04 2.25250e+02 3.41087e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57194e+04 -2.26501e+03 -2.58467e+05 5.70007e+02 -1.44056e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52548e+04 -8.88011e+04 2.37727e+05 2.95755e+02 5.95086e+01 Constr. rmsd 2.95791e-06 DD step 8581999 vol min/aver 0.332 load imb.: force 11.6% pme mesh/force 1.149 Step Time 8582000 17164.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32048e+03 2.39330e+04 1.78248e+04 1.81498e+02 3.46577e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57457e+04 -2.02626e+03 -2.59324e+05 6.19215e+02 -1.45260e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55352e+04 -8.97246e+04 2.37811e+05 2.97257e+02 4.39895e+02 Constr. rmsd 3.03120e-06 DD step 8582999 vol min/aver 0.321 load imb.: force 13.2% pme mesh/force 1.096 Step Time 8583000 17166.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45409e+03 2.43074e+04 1.77362e+04 1.43094e+02 3.39789e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59879e+04 -2.80081e+03 -2.58328e+05 5.83321e+02 -1.44519e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53828e+04 -8.91360e+04 2.37953e+05 2.96441e+02 -1.31254e+02 Constr. rmsd 3.07470e-06 DD step 8583999 vol min/aver 0.298 load imb.: force 10.4% pme mesh/force 1.126 Step Time 8584000 17168.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53685e+03 2.42925e+04 1.78462e+04 1.34598e+02 3.36875e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59622e+04 -1.57576e+03 -2.60160e+05 5.85756e+02 -1.45009e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46801e+04 -9.03286e+04 2.38001e+05 2.92679e+02 -1.27173e+02 Constr. rmsd 2.79348e-06 DD step 8584999 vol min/aver 0.319 load imb.: force 13.1% pme mesh/force 1.073 Step Time 8585000 17170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42233e+03 2.41682e+04 1.77818e+04 1.83014e+02 3.36490e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57948e+04 -2.16515e+03 -2.59851e+05 6.09389e+02 -1.45692e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50591e+04 -9.06326e+04 2.38253e+05 2.94708e+02 2.94308e+02 Constr. rmsd 3.04708e-06 DD step 8585999 vol min/aver 0.322 load imb.: force 11.0% pme mesh/force 1.096 Step Time 8586000 17172.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66218e+03 2.37938e+04 1.76944e+04 1.66321e+02 3.39516e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60265e+04 -2.35482e+03 -2.59739e+05 6.41604e+02 -1.45714e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59854e+04 -8.97287e+04 2.38303e+05 2.99666e+02 -5.42373e+01 Constr. rmsd 2.97836e-06 DD step 8586999 vol min/aver 0.319 load imb.: force 13.3% pme mesh/force 1.083 Step Time 8587000 17174.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35509e+03 2.43102e+04 1.76544e+04 1.77559e+02 3.29325e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59178e+04 -2.09522e+03 -2.59753e+05 6.67113e+02 -1.45472e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55612e+04 -8.99111e+04 2.38210e+05 2.97396e+02 -7.14986e+01 Constr. rmsd 3.07722e-06 DD step 8587999 vol min/aver 0.348 load imb.: force 13.0% pme mesh/force 1.131 Step Time 8588000 17176.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45637e+03 2.45642e+04 1.78724e+04 2.11421e+02 3.38249e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62166e+04 -2.14262e+03 -2.58805e+05 6.45258e+02 -1.43598e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59047e+04 -8.76937e+04 2.38111e+05 2.99234e+02 3.12634e+01 Constr. rmsd 3.03552e-06 DD step 8588999 vol min/aver 0.330 load imb.: force 8.5% pme mesh/force 1.076 Step Time 8589000 17178.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59705e+03 2.45727e+04 1.77908e+04 1.78896e+02 3.43673e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62836e+04 -2.38318e+03 -2.59611e+05 6.50881e+02 -1.44484e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54105e+04 -8.90734e+04 2.38309e+05 2.96589e+02 -8.62762e+01 Constr. rmsd 3.07267e-06 DD step 8589999 vol min/aver 0.338 load imb.: force 12.4% pme mesh/force 1.137 Step Time 8590000 17180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56816e+03 2.45552e+04 1.78465e+04 2.16618e+02 3.42743e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59701e+04 -2.43346e+03 -2.58639e+05 6.16015e+02 -1.43872e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54277e+04 -8.84442e+04 2.38264e+05 2.96681e+02 -4.19604e+02 Constr. rmsd 3.04410e-06 DD step 8590999 vol min/aver 0.314 load imb.: force 9.4% pme mesh/force 1.098 Step Time 8591000 17182.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41971e+03 2.46669e+04 1.78332e+04 1.57079e+02 3.33746e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56509e+04 -2.91189e+03 -2.58080e+05 6.40104e+02 -1.44286e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50400e+04 -8.92463e+04 2.38265e+05 2.94606e+02 -3.01715e+02 Constr. rmsd 2.92624e-06 DD step 8591999 vol min/aver 0.297 load imb.: force 11.3% pme mesh/force 1.105 Step Time 8592000 17184.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59626e+03 2.41026e+04 1.78527e+04 1.82891e+02 3.45659e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56586e+04 -2.54772e+03 -2.58836e+05 6.47898e+02 -1.44886e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52616e+04 -8.96248e+04 2.38348e+05 2.95792e+02 2.44254e+02 Constr. rmsd 3.13992e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 8592999 vol min/aver 0.308! load imb.: force 11.0% pme mesh/force 1.112 Step Time 8593000 17186.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41471e+03 2.39639e+04 1.79036e+04 1.85359e+02 3.43745e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57850e+04 -2.36731e+03 -2.59368e+05 6.33873e+02 -1.45411e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52225e+04 -9.01888e+04 2.38412e+05 2.95583e+02 4.60291e+01 Constr. rmsd 3.02339e-06 DD step 8593999 vol min/aver 0.317 load imb.: force 8.9% pme mesh/force 1.103 Step Time 8594000 17188.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28097e+03 2.43208e+04 1.79164e+04 1.73312e+02 3.60572e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57815e+04 -2.15317e+03 -2.59275e+05 6.39270e+02 -1.44710e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44848e+04 -9.02249e+04 2.38540e+05 2.91634e+02 5.91783e+02 Constr. rmsd 3.01536e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8594999 vol min/aver 0.323! load imb.: force 10.7% pme mesh/force 1.120 Step Time 8595000 17190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48038e+03 2.41398e+04 1.79538e+04 1.56007e+02 3.44271e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55818e+04 -1.87746e+03 -2.59789e+05 6.28871e+02 -1.45283e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53634e+04 -8.99198e+04 2.38462e+05 2.96337e+02 1.01713e+02 Constr. rmsd 2.92406e-06 DD step 8595999 vol min/aver 0.314 load imb.: force 11.3% pme mesh/force 1.067 Step Time 8596000 17192.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56876e+03 2.46107e+04 1.77580e+04 2.20152e+02 3.41293e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56501e+04 -2.39580e+03 -2.58685e+05 6.37490e+02 -1.44223e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50896e+04 -8.91334e+04 2.38372e+05 2.94871e+02 -8.28529e+01 Constr. rmsd 2.96244e-06 DD step 8596999 vol min/aver 0.341 load imb.: force 10.1% pme mesh/force 1.117 Step Time 8597000 17194.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46260e+03 2.40758e+04 1.80602e+04 1.81535e+02 3.46914e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57247e+04 -2.34017e+03 -2.59321e+05 6.03116e+02 -1.45084e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51119e+04 -8.99717e+04 2.38377e+05 2.94991e+02 -2.52969e+02 Constr. rmsd 2.95330e-06 DD step 8597999 vol min/aver 0.315 load imb.: force 8.2% pme mesh/force 1.103 Step Time 8598000 17196.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42934e+03 2.47670e+04 1.79321e+04 1.72944e+02 3.28435e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57760e+04 -2.84620e+03 -2.58835e+05 6.44653e+02 -1.44674e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54838e+04 -8.91906e+04 2.38300e+05 2.96981e+02 -6.31973e+02 Constr. rmsd 2.99527e-06 DD step 8598999 vol min/aver 0.308 load imb.: force 10.4% pme mesh/force 1.121 Step Time 8599000 17198.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42383e+03 2.44359e+04 1.79796e+04 1.64149e+02 3.49052e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58028e+04 -1.86797e+03 -2.59344e+05 5.98281e+02 -1.44317e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52498e+04 -8.90668e+04 2.38427e+05 2.95729e+02 4.21235e+02 Constr. rmsd 2.93948e-06 DD step 8599999 vol min/aver 0.316 load imb.: force 8.0% pme mesh/force 1.189 Step Time 8600000 17200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60593e+03 2.43369e+04 1.78472e+04 1.83229e+02 3.48687e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57933e+04 -2.24279e+03 -2.59132e+05 6.27594e+02 -1.44493e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51620e+04 -8.93313e+04 2.38514e+05 2.95259e+02 -3.41133e+02 Constr. rmsd 3.07112e-06 DD step 8600999 vol min/aver 0.319 load imb.: force 10.5% pme mesh/force 1.120 Step Time 8601000 17202.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35553e+03 2.43601e+04 1.78706e+04 2.05878e+02 3.41058e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57218e+04 -1.88850e+03 -2.59357e+05 6.22524e+02 -1.44699e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44905e+04 -9.02080e+04 2.38403e+05 2.91665e+02 2.59609e+02 Constr. rmsd 3.07765e-06 DD step 8601999 vol min/aver 0.322 load imb.: force 10.6% pme mesh/force 1.144 Step Time 8602000 17204.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67784e+03 2.44999e+04 1.79004e+04 1.89201e+02 3.37694e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57319e+04 -1.77671e+03 -2.58964e+05 6.59232e+02 -1.43705e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61267e+04 -8.75787e+04 2.38345e+05 3.00422e+02 -2.79295e+01 Constr. rmsd 3.09687e-06 DD step 8602999 vol min/aver 0.308 load imb.: force 10.0% pme mesh/force 1.115 Step Time 8603000 17206.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60786e+03 2.46260e+04 1.79842e+04 1.80840e+02 3.34848e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57925e+04 -2.24360e+03 -2.58163e+05 6.36013e+02 -1.43231e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55358e+04 -8.76952e+04 2.38380e+05 2.97259e+02 -3.59375e+02 Constr. rmsd 3.00604e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8603999 vol min/aver 0.320! load imb.: force 11.7% pme mesh/force 1.147 Step Time 8604000 17208.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45298e+03 2.42786e+04 1.78130e+04 1.97112e+02 3.48801e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57925e+04 -2.37550e+03 -2.58367e+05 6.01088e+02 -1.44119e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53433e+04 -8.87761e+04 2.38489e+05 2.96229e+02 3.48475e+01 Constr. rmsd 2.94065e-06 DD step 8604999 vol min/aver 0.313 load imb.: force 24.1% pme mesh/force 1.001 Step Time 8605000 17210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51657e+03 2.42151e+04 1.79775e+04 2.01620e+02 3.38248e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59366e+04 -2.13219e+03 -2.58573e+05 6.41091e+02 -1.43835e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56606e+04 -8.81740e+04 2.38395e+05 2.97928e+02 1.71886e+02 Constr. rmsd 3.06458e-06 DD step 8605999 vol min/aver 0.295 load imb.: force 11.4% pme mesh/force 1.090 Step Time 8606000 17212.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36471e+03 2.46423e+04 1.80266e+04 2.17776e+02 3.36601e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59434e+04 -2.45734e+03 -2.58439e+05 6.23432e+02 -1.43712e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48645e+04 -8.88479e+04 2.38371e+05 2.93666e+02 -1.11717e+02 Constr. rmsd 2.95944e-06 DD step 8606999 vol min/aver 0.279 load imb.: force 11.3% pme mesh/force 1.067 Step Time 8607000 17214.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37640e+03 2.40501e+04 1.78626e+04 1.70573e+02 3.44974e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59106e+04 -2.38359e+03 -2.58026e+05 6.08948e+02 -1.43981e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49024e+04 -8.90783e+04 2.38441e+05 2.93869e+02 -4.29594e+02 Constr. rmsd 3.01053e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8607999 vol min/aver 0.302! load imb.: force 11.3% pme mesh/force 1.128 Step Time 8608000 17216.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42525e+03 2.37502e+04 1.78719e+04 1.77044e+02 3.41403e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59464e+04 -1.94930e+03 -2.58669e+05 6.01950e+02 -1.44431e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51521e+04 -8.92792e+04 2.38559e+05 2.95206e+02 7.48441e+01 Constr. rmsd 3.07931e-06 DD step 8608999 vol min/aver 0.286 load imb.: force 11.7% pme mesh/force 1.084 Step Time 8609000 17218.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59965e+03 2.41607e+04 1.80110e+04 1.99051e+02 3.38367e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60335e+04 -1.99092e+03 -2.59645e+05 5.73766e+02 -1.44675e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49345e+04 -8.97402e+04 2.38785e+05 2.94041e+02 -2.91122e+02 Constr. rmsd 2.93990e-06 DD step 8609999 vol min/aver 0.316 load imb.: force 10.1% pme mesh/force 1.115 Step Time 8610000 17220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49267e+03 2.41391e+04 1.78661e+04 1.65272e+02 3.46085e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61438e+04 -1.68400e+03 -2.59289e+05 6.08726e+02 -1.44096e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51612e+04 -8.89352e+04 2.38820e+05 2.95254e+02 1.89342e+02 Constr. rmsd 2.97022e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8610999 vol min/aver 0.313! load imb.: force 9.9% pme mesh/force 1.095 Step Time 8611000 17222.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48328e+03 2.42480e+04 1.79119e+04 2.11052e+02 3.40006e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59500e+04 -2.59871e+03 -2.58316e+05 6.05210e+02 -1.44106e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44468e+04 -8.96589e+04 2.38763e+05 2.91430e+02 -2.74213e+02 Constr. rmsd 2.87854e-06 DD step 8611999 vol min/aver 0.310 load imb.: force 10.8% pme mesh/force 1.079 Step Time 8612000 17224.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34802e+03 2.52546e+04 1.80817e+04 2.11506e+02 3.46971e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59465e+04 -2.44773e+03 -2.57662e+05 6.18619e+02 -1.42179e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54533e+04 -8.67254e+04 2.38674e+05 2.96818e+02 -3.52272e+02 Constr. rmsd 2.87450e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8612999 vol min/aver 0.311! load imb.: force 10.0% pme mesh/force 1.117 Step Time 8613000 17226.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51894e+03 2.43416e+04 1.79262e+04 1.89012e+02 3.41814e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59769e+04 -2.35012e+03 -2.58670e+05 6.46810e+02 -1.44002e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50942e+04 -8.89080e+04 2.38757e+05 2.94896e+02 -6.13351e+01 Constr. rmsd 2.99571e-06 DD step 8613999 vol min/aver 0.320 load imb.: force 8.6% pme mesh/force 1.120 Step Time 8614000 17228.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59796e+03 2.44603e+04 1.79585e+04 1.92158e+02 3.44170e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57630e+04 -2.30146e+03 -2.58270e+05 5.88441e+02 -1.43569e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49151e+04 -8.86543e+04 2.38809e+05 2.93937e+02 -8.04277e+01 Constr. rmsd 2.96035e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8614999 vol min/aver 0.321! load imb.: force 8.5% pme mesh/force 1.140 Step Time 8615000 17230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54524e+03 2.41596e+04 1.81382e+04 1.76976e+02 3.43482e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57663e+04 -2.81883e+03 -2.57387e+05 6.38547e+02 -1.43346e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55195e+04 -8.78266e+04 2.38717e+05 2.97172e+02 -8.18721e+02 Constr. rmsd 2.93925e-06 DD step 8615999 vol min/aver 0.286 load imb.: force 9.5% pme mesh/force 1.067 Step Time 8616000 17232.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58887e+03 2.47109e+04 1.80552e+04 1.87096e+02 3.53862e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59219e+04 -2.63975e+03 -2.57594e+05 6.22577e+02 -1.42608e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54041e+04 -8.72042e+04 2.38742e+05 2.96555e+02 -3.39699e+02 Constr. rmsd 3.00552e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8616999 vol min/aver 0.304! load imb.: force 9.1% pme mesh/force 1.133 Step Time 8617000 17234.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.73492e+03 2.46703e+04 1.78592e+04 1.80149e+02 3.44254e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58917e+04 -1.84287e+03 -2.58571e+05 6.41657e+02 -1.42993e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54528e+04 -8.75406e+04 2.38968e+05 2.96815e+02 -8.56446e+01 Constr. rmsd 3.05547e-06 DD step 8617999 vol min/aver 0.309 load imb.: force 8.9% pme mesh/force 1.065 Step Time 8618000 17236.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58319e+03 2.41003e+04 1.81033e+04 1.56845e+02 3.44240e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58030e+04 -2.60993e+03 -2.58120e+05 6.19298e+02 -1.43922e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57619e+04 -8.81600e+04 2.39007e+05 2.98470e+02 -4.15562e+00 Constr. rmsd 3.05632e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 8618999 vol min/aver 0.320! load imb.: force 8.6% pme mesh/force 1.095 Step Time 8619000 17238.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43090e+03 2.41506e+04 1.82244e+04 1.57014e+02 3.50151e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58206e+04 -2.49646e+03 -2.58789e+05 6.19288e+02 -1.44381e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52075e+04 -8.91737e+04 2.39054e+05 2.95502e+02 -9.38719e+01 Constr. rmsd 3.14418e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8619999 vol min/aver 0.327! load imb.: force 8.7% pme mesh/force 1.113 Step Time 8620000 17240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43826e+03 2.36016e+04 1.81168e+04 1.94474e+02 3.37279e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59573e+04 -2.66341e+03 -2.59317e+05 6.41059e+02 -1.45658e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48530e+04 -9.08053e+04 2.39110e+05 2.93605e+02 -5.60115e+02 Constr. rmsd 3.06834e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8620999 vol min/aver 0.352! load imb.: force 9.7% pme mesh/force 1.095 Step Time 8621000 17242.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46713e+03 2.39882e+04 1.79091e+04 1.76182e+02 3.43110e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60923e+04 -2.00834e+03 -2.59804e+05 6.08615e+02 -1.45140e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46177e+04 -9.05220e+04 2.39231e+05 2.92345e+02 -1.42513e+02 Constr. rmsd 2.97023e-06 DD step 8621999 vol min/aver 0.341 load imb.: force 12.0% pme mesh/force 1.103 Step Time 8622000 17244.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36471e+03 2.39519e+04 1.80395e+04 2.03227e+02 3.56904e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61886e+04 -2.21401e+03 -2.59485e+05 6.12804e+02 -1.44769e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45830e+04 -9.01859e+04 2.39365e+05 2.92159e+02 3.48201e+02 Constr. rmsd 3.05339e-06 DD step 8622999 vol min/aver 0.334 load imb.: force 11.3% pme mesh/force 1.115 Step Time 8623000 17246.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50465e+03 2.44383e+04 1.79446e+04 1.56367e+02 3.45176e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59761e+04 -2.48784e+03 -2.59158e+05 6.26233e+02 -1.44548e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56675e+04 -8.88808e+04 2.39427e+05 2.97965e+02 -3.21498e+01 Constr. rmsd 3.00480e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8623999 vol min/aver 0.365! load imb.: force 11.6% pme mesh/force 1.114 Step Time 8624000 17248.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.73137e+03 2.46867e+04 1.79818e+04 1.82603e+02 3.49308e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62791e+04 -2.52357e+03 -2.58802e+05 6.56088e+02 -1.43315e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61409e+04 -8.71738e+04 2.39469e+05 3.00499e+02 -1.24871e+02 Constr. rmsd 3.00876e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8624999 vol min/aver 0.355! load imb.: force 10.2% pme mesh/force 1.068 Step Time 8625000 17250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49133e+03 2.44161e+04 1.79820e+04 1.54328e+02 3.39704e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62480e+04 -1.99115e+03 -2.59556e+05 6.34343e+02 -1.44224e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59251e+04 -8.82991e+04 2.39452e+05 2.99343e+02 1.86875e+02 Constr. rmsd 3.12644e-06 DD step 8625999 vol min/aver 0.337 load imb.: force 10.0% pme mesh/force 1.104 Step Time 8626000 17252.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46797e+03 2.43876e+04 1.78995e+04 2.30142e+02 3.49105e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60031e+04 -2.38483e+03 -2.59570e+05 6.12480e+02 -1.44863e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50803e+04 -8.97832e+04 2.39564e+05 2.94821e+02 -3.87863e+02 Constr. rmsd 2.99561e-06 DD step 8626999 vol min/aver 0.347 load imb.: force 12.8% pme mesh/force 1.078 Step Time 8627000 17254.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45205e+03 2.44808e+04 1.78250e+04 1.73635e+02 3.39297e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61282e+04 -2.43104e+03 -2.59412e+05 6.61614e+02 -1.44728e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47589e+04 -8.99696e+04 2.39593e+05 2.93101e+02 2.51634e+02 Constr. rmsd 2.93245e-06 DD step 8627999 vol min/aver 0.349 load imb.: force 10.3% pme mesh/force 1.114 Step Time 8628000 17256.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44981e+03 2.43565e+04 1.78171e+04 1.72202e+02 3.46972e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60705e+04 -1.88292e+03 -2.59849e+05 6.03391e+02 -1.44792e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51755e+04 -8.96169e+04 2.39487e+05 2.95331e+02 4.77599e+02 Constr. rmsd 3.02122e-06 DD step 8628999 vol min/aver 0.332 load imb.: force 11.0% pme mesh/force 1.102 Step Time 8629000 17258.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69896e+03 2.41692e+04 1.80164e+04 1.74092e+02 3.47542e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59805e+04 -2.12860e+03 -2.59524e+05 6.39537e+02 -1.44499e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50771e+04 -8.94218e+04 2.39481e+05 2.94805e+02 -9.48715e+01 Constr. rmsd 3.07344e-06 DD step 8629999 vol min/aver 0.329 load imb.: force 11.1% pme mesh/force 1.123 Step Time 8630000 17260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48519e+03 2.41150e+04 1.79276e+04 2.31364e+02 3.45295e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62800e+04 -1.96749e+03 -2.59315e+05 6.03572e+02 -1.44187e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54449e+04 -8.87420e+04 2.39450e+05 2.96773e+02 -2.81252e+02 Constr. rmsd 3.07015e-06 DD step 8630999 vol min/aver 0.333 load imb.: force 10.3% pme mesh/force 1.102 Step Time 8631000 17262.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59325e+03 2.39515e+04 1.79818e+04 1.68210e+02 3.54703e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61484e+04 -1.79413e+03 -2.59453e+05 5.80625e+02 -1.44277e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57619e+04 -8.85149e+04 2.39577e+05 2.98470e+02 3.64238e+02 Constr. rmsd 2.98825e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8631999 vol min/aver 0.343! load imb.: force 11.0% pme mesh/force 1.097 Step Time 8632000 17264.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47315e+03 2.44671e+04 1.78251e+04 1.96085e+02 3.51196e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61011e+04 -2.10092e+03 -2.59079e+05 6.64652e+02 -1.43941e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48987e+04 -8.90423e+04 2.39592e+05 2.93849e+02 4.50815e+01 Constr. rmsd 2.88659e-06 DD step 8632999 vol min/aver 0.333 load imb.: force 9.2% pme mesh/force 1.093 Step Time 8633000 17266.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31409e+03 2.42522e+04 1.78720e+04 1.79063e+02 3.45852e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60792e+04 -2.62108e+03 -2.58608e+05 6.47014e+02 -1.44427e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57988e+04 -8.86283e+04 2.39770e+05 2.98667e+02 -3.18011e+01 Constr. rmsd 3.23277e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8633999 vol min/aver 0.351! load imb.: force 9.8% pme mesh/force 1.091 Step Time 8634000 17268.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47613e+03 2.44896e+04 1.78494e+04 1.86651e+02 3.48739e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61110e+04 -2.27142e+03 -2.59089e+05 6.22954e+02 -1.44137e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52688e+04 -8.88685e+04 2.39730e+05 2.95831e+02 2.61294e+02 Constr. rmsd 2.95283e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8634999 vol min/aver 0.332! load imb.: force 12.8% pme mesh/force 1.074 Step Time 8635000 17270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53393e+03 2.43916e+04 1.78581e+04 1.92315e+02 3.43275e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59734e+04 -1.39214e+03 -2.60089e+05 6.37449e+02 -1.44462e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53555e+04 -8.91063e+04 2.39901e+05 2.96294e+02 1.70747e+02 Constr. rmsd 2.96713e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8635999 vol min/aver 0.348! load imb.: force 8.8% pme mesh/force 1.119 Step Time 8636000 17272.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27307e+03 2.46173e+04 1.79142e+04 1.83629e+02 3.43217e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58661e+04 -2.20485e+03 -2.59256e+05 5.67350e+02 -1.44607e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57778e+04 -8.88296e+04 2.40011e+05 2.98555e+02 1.22372e+02 Constr. rmsd 3.00985e-06 DD step 8636999 vol min/aver 0.346 load imb.: force 8.6% pme mesh/force 1.111 Step Time 8637000 17274.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47584e+03 2.43277e+04 1.80504e+04 2.09568e+02 3.30138e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59663e+04 -2.12872e+03 -2.59683e+05 6.21258e+02 -1.44859e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48256e+04 -9.00332e+04 2.40013e+05 2.93458e+02 -2.25296e+02 Constr. rmsd 3.01029e-06 DD step 8637999 vol min/aver 0.358 load imb.: force 10.3% pme mesh/force 1.110 Step Time 8638000 17276.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40778e+03 2.41428e+04 1.79793e+04 1.46416e+02 3.42736e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58154e+04 -2.18510e+03 -2.59291e+05 5.76465e+02 -1.44981e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50760e+04 -8.99047e+04 2.39913e+05 2.94799e+02 -1.55184e+02 Constr. rmsd 2.98276e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8638999 vol min/aver 0.346! load imb.: force 9.3% pme mesh/force 1.104 Step Time 8639000 17278.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53864e+03 2.45305e+04 1.79326e+04 1.86944e+02 3.36615e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58993e+04 -1.84898e+03 -2.59724e+05 6.03407e+02 -1.44515e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51964e+04 -8.93189e+04 2.40180e+05 2.95443e+02 1.81143e+02 Constr. rmsd 2.94571e-06 DD step 8639999 vol min/aver 0.346 load imb.: force 12.6% pme mesh/force 1.112 Step Time 8640000 17280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40314e+03 2.45793e+04 1.79755e+04 1.67588e+02 3.37157e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59142e+04 -2.30132e+03 -2.59200e+05 5.85829e+02 -1.44504e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49790e+04 -8.95251e+04 2.40130e+05 2.94279e+02 -6.30095e+01 Constr. rmsd 2.85984e-06 DD step 8640999 vol min/aver 0.339 load imb.: force 8.7% pme mesh/force 1.172 Step Time 8641000 17282.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38051e+03 2.43379e+04 1.79009e+04 2.08831e+02 3.43913e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58998e+04 -2.02494e+03 -2.59747e+05 6.23627e+02 -1.44981e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53422e+04 -8.96391e+04 2.40023e+05 2.96223e+02 -7.40173e-01 Constr. rmsd 3.10921e-06 DD step 8641999 vol min/aver 0.328 load imb.: force 11.8% pme mesh/force 1.156 Step Time 8642000 17284.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63969e+03 2.41153e+04 1.79399e+04 1.63064e+02 3.41989e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59861e+04 -2.28377e+03 -2.58563e+05 6.52162e+02 -1.43930e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53122e+04 -8.86181e+04 2.39960e+05 2.96063e+02 -3.13479e+02 Constr. rmsd 2.98175e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8642999 vol min/aver 0.341! load imb.: force 10.7% pme mesh/force 1.130 Step Time 8643000 17286.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50001e+03 2.42659e+04 1.77999e+04 1.96665e+02 3.52720e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59883e+04 -2.12021e+03 -2.59746e+05 6.34751e+02 -1.44953e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50085e+04 -8.99449e+04 2.40019e+05 2.94437e+02 3.03682e+02 Constr. rmsd 2.89322e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8643999 vol min/aver 0.317! load imb.: force 9.6% pme mesh/force 1.168 Step Time 8644000 17288.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45895e+03 2.43662e+04 1.78456e+04 1.89656e+02 3.40805e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60789e+04 -2.30088e+03 -2.59090e+05 6.60805e+02 -1.44383e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52239e+04 -8.91592e+04 2.40130e+05 2.95590e+02 2.09134e+02 Constr. rmsd 3.12071e-06 DD step 8644999 vol min/aver 0.339 load imb.: force 11.2% pme mesh/force 1.118 Step Time 8645000 17290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50409e+03 2.37658e+04 1.78813e+04 1.66163e+02 3.39621e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61961e+04 -1.94859e+03 -2.60355e+05 6.12878e+02 -1.45781e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51359e+04 -9.06455e+04 2.40136e+05 2.95119e+02 -4.57773e+02 Constr. rmsd 3.00874e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8645999 vol min/aver 0.349! load imb.: force 9.6% pme mesh/force 1.114 Step Time 8646000 17292.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51005e+03 2.44034e+04 1.79038e+04 1.98788e+02 3.41305e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60177e+04 -2.17428e+03 -2.58712e+05 6.29714e+02 -1.43810e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56515e+04 -8.81585e+04 2.40200e+05 2.97879e+02 2.17378e+02 Constr. rmsd 3.07265e-06 DD step 8646999 vol min/aver 0.336 load imb.: force 9.9% pme mesh/force 1.087 Step Time 8647000 17294.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54361e+03 2.46254e+04 1.79680e+04 1.67878e+02 3.42166e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60603e+04 -2.63135e+03 -2.58535e+05 5.69993e+02 -1.43809e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54952e+04 -8.83138e+04 2.40176e+05 2.97042e+02 -1.69666e+02 Constr. rmsd 3.01157e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8647999 vol min/aver 0.358! load imb.: force 9.8% pme mesh/force 1.058 Step Time 8648000 17296.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42944e+03 2.42103e+04 1.80835e+04 1.94394e+02 3.51814e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57452e+04 -2.15852e+03 -2.59055e+05 6.10259e+02 -1.44422e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45785e+04 -8.98435e+04 2.40281e+05 2.92135e+02 1.93645e+02 Constr. rmsd 2.81791e-06 DD step 8648999 vol min/aver 0.357 load imb.: force 9.5% pme mesh/force 1.100 Step Time 8649000 17298.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34560e+03 2.45908e+04 1.79854e+04 1.96438e+02 3.44446e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59546e+04 -2.36553e+03 -2.58672e+05 6.21571e+02 -1.43899e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53764e+04 -8.85222e+04 2.40382e+05 2.96406e+02 -2.85694e+01 Constr. rmsd 2.91044e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8649999 vol min/aver 0.357! load imb.: force 10.2% pme mesh/force 1.114 Step Time 8650000 17300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59693e+03 2.41257e+04 1.78850e+04 1.63868e+02 3.36429e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57786e+04 -2.56623e+03 -2.58248e+05 6.34142e+02 -1.44265e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55020e+04 -8.87635e+04 2.40330e+05 2.97078e+02 -4.19667e+02 Constr. rmsd 2.98601e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 8650999 vol min/aver 0.359! load imb.: force 10.4% pme mesh/force 1.104 Step Time 8651000 17302.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57293e+03 2.40487e+04 1.78341e+04 2.12342e+02 3.36724e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58139e+04 -1.70201e+03 -2.59833e+05 5.94882e+02 -1.45091e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53941e+04 -8.96967e+04 2.40421e+05 2.96501e+02 1.40313e+02 Constr. rmsd 2.96809e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 8651999 vol min/aver 0.350! load imb.: force 9.3% pme mesh/force 1.108 Step Time 8652000 17304.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60687e+03 2.42346e+04 1.79604e+04 2.00025e+02 3.43675e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59454e+04 -1.90780e+03 -2.59160e+05 6.39651e+02 -1.44044e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55613e+04 -8.84825e+04 2.40457e+05 2.97396e+02 8.73252e+00 Constr. rmsd 3.02392e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8652999 vol min/aver 0.344! load imb.: force 8.3% pme mesh/force 1.128 Step Time 8653000 17306.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40542e+03 2.46471e+04 1.80211e+04 1.94354e+02 3.42946e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58882e+04 -2.00727e+03 -2.58936e+05 5.94724e+02 -1.43763e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57553e+04 -8.80078e+04 2.40411e+05 2.98434e+02 -2.33647e+02 Constr. rmsd 2.99336e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8653999 vol min/aver 0.328! load imb.: force 10.3% pme mesh/force 1.139 Step Time 8654000 17308.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41877e+03 2.46557e+04 1.80288e+04 1.95289e+02 3.50471e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60498e+04 -2.38440e+03 -2.59085e+05 6.20839e+02 -1.43996e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52106e+04 -8.87852e+04 2.40630e+05 2.95519e+02 -8.41486e+00 Constr. rmsd 3.01069e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8654999 vol min/aver 0.338! load imb.: force 10.5% pme mesh/force 1.057 Step Time 8655000 17310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61995e+03 2.46132e+04 1.77929e+04 1.71114e+02 3.47839e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60531e+04 -2.87597e+03 -2.58038e+05 5.60034e+02 -1.43625e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52100e+04 -8.84152e+04 2.40558e+05 2.95516e+02 -1.06976e+02 Constr. rmsd 2.92863e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8655999 vol min/aver 0.306! load imb.: force 10.1% pme mesh/force 1.080 Step Time 8656000 17312.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45023e+03 2.42247e+04 1.78979e+04 2.14153e+02 3.47552e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61183e+04 -2.21346e+03 -2.59321e+05 6.04700e+02 -1.44549e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47431e+04 -8.98054e+04 2.40513e+05 2.93016e+02 -9.85743e+01 Constr. rmsd 2.91265e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8656999 vol min/aver 0.311! load imb.: force 8.5% pme mesh/force 1.087 Step Time 8657000 17314.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58434e+03 2.43534e+04 1.80588e+04 1.61951e+02 3.44219e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59977e+04 -2.48243e+03 -2.58705e+05 6.58841e+02 -1.43930e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43612e+04 -8.95690e+04 2.40675e+05 2.90973e+02 -3.41110e+02 Constr. rmsd 3.02473e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8657999 vol min/aver 0.331! load imb.: force 13.4% pme mesh/force 1.161 Step Time 8658000 17316.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44057e+03 2.39715e+04 1.79933e+04 1.92921e+02 3.53433e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60688e+04 -1.91646e+03 -2.59275e+05 5.68504e+02 -1.44421e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50018e+04 -8.94196e+04 2.40647e+05 2.94401e+02 3.95526e+02 Constr. rmsd 3.04038e-06 DD step 8658999 vol min/aver 0.298 load imb.: force 12.2% pme mesh/force 1.115 Step Time 8659000 17318.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43390e+03 2.42982e+04 1.81950e+04 1.97416e+02 3.52037e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59345e+04 -2.15328e+03 -2.59326e+05 6.40323e+02 -1.44260e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49565e+04 -8.93035e+04 2.40612e+05 2.94159e+02 4.70318e+02 Constr. rmsd 2.91080e-06 DD step 8659999 vol min/aver 0.326 load imb.: force 10.3% pme mesh/force 1.115 Step Time 8660000 17320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57358e+03 2.46009e+04 1.80052e+04 2.21069e+02 3.42599e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58905e+04 -1.51851e+03 -2.58644e+05 6.21555e+02 -1.42824e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56839e+04 -8.71399e+04 2.40758e+05 2.98052e+02 5.36055e+02 Constr. rmsd 3.14516e-06 DD step 8660999 vol min/aver 0.337 load imb.: force 10.8% pme mesh/force 1.104 Step Time 8661000 17322.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.75938e+03 2.44508e+04 1.80339e+04 1.93338e+02 3.51690e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60870e+04 -2.56839e+03 -2.57127e+05 5.94971e+02 -1.42059e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.69904e+04 -8.50689e+04 2.40633e+05 3.05045e+02 -3.34099e+02 Constr. rmsd 3.12638e-06 DD step 8661999 vol min/aver 0.337 load imb.: force 9.7% pme mesh/force 1.103 Step Time 8662000 17324.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57037e+03 2.45678e+04 1.79900e+04 2.15776e+02 3.40284e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60180e+04 -1.53938e+03 -2.58635e+05 6.16183e+02 -1.42793e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55466e+04 -8.72463e+04 2.40650e+05 2.97317e+02 3.47059e+02 Constr. rmsd 2.96095e-06 DD step 8662999 vol min/aver 0.347 load imb.: force 11.8% pme mesh/force 1.112 Step Time 8663000 17326.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57087e+03 2.41500e+04 1.79927e+04 1.70270e+02 3.46955e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58180e+04 -2.34164e+03 -2.58220e+05 6.38004e+02 -1.43752e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57476e+04 -8.80048e+04 2.40684e+05 2.98393e+02 -2.67093e+02 Constr. rmsd 3.08774e-06 DD step 8663999 vol min/aver 0.358 load imb.: force 10.9% pme mesh/force 1.099 Step Time 8664000 17328.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57656e+03 2.43552e+04 1.79279e+04 1.61235e+02 3.39463e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58158e+04 -2.45275e+03 -2.58686e+05 5.97715e+02 -1.44310e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45424e+04 -8.97677e+04 2.40785e+05 2.91942e+02 -4.06893e+02 Constr. rmsd 3.07123e-06 DD step 8664999 vol min/aver 0.360 load imb.: force 12.3% pme mesh/force 1.118 Step Time 8665000 17330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69818e+03 2.41285e+04 1.81016e+04 2.06265e+02 3.45750e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56671e+04 -2.70753e+03 -2.58940e+05 5.72238e+02 -1.44816e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44274e+04 -9.03890e+04 2.40972e+05 2.91327e+02 -2.76316e+02 Constr. rmsd 2.84968e-06 DD step 8665999 vol min/aver 0.335 load imb.: force 10.8% pme mesh/force 1.052 Step Time 8666000 17332.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49744e+03 2.45353e+04 1.80650e+04 1.85110e+02 3.42207e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58985e+04 -2.35713e+03 -2.59438e+05 6.23654e+02 -1.44568e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44265e+04 -9.01411e+04 2.41079e+05 2.91322e+02 -2.23615e+02 Constr. rmsd 2.88673e-06 DD step 8666999 vol min/aver 0.324 load imb.: force 16.7% pme mesh/force 1.083 Step Time 8667000 17334.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51330e+03 2.42626e+04 1.80954e+04 1.99688e+02 3.36586e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59272e+04 -2.69737e+03 -2.58524e+05 6.67064e+02 -1.44190e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55307e+04 -8.86592e+04 2.41044e+05 2.97232e+02 -5.13059e+02 Constr. rmsd 2.98223e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8667999 vol min/aver 0.335! load imb.: force 10.5% pme mesh/force 1.107 Step Time 8668000 17336.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42005e+03 2.41575e+04 1.79883e+04 1.57065e+02 3.43317e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58786e+04 -1.94745e+03 -2.59403e+05 5.83100e+02 -1.44733e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51595e+04 -8.95732e+04 2.41046e+05 2.95246e+02 4.45561e+02 Constr. rmsd 3.02558e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8668999 vol min/aver 0.337! load imb.: force 9.4% pme mesh/force 1.068 Step Time 8669000 17338.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64613e+03 2.43663e+04 1.80952e+04 2.02276e+02 3.41783e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57175e+04 -2.07000e+03 -2.58571e+05 6.23581e+02 -1.43572e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54322e+04 -8.81401e+04 2.41006e+05 2.96705e+02 1.35804e+02 Constr. rmsd 3.01643e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8669999 vol min/aver 0.315! load imb.: force 14.7% pme mesh/force 1.087 Step Time 8670000 17340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34345e+03 2.46525e+04 1.79960e+04 1.52716e+02 3.44122e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57835e+04 -2.28004e+03 -2.58718e+05 6.32507e+02 -1.43996e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56513e+04 -8.83449e+04 2.40955e+05 2.97878e+02 -4.17585e+02 Constr. rmsd 3.25167e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 8670999 vol min/aver 0.324! load imb.: force 13.5% pme mesh/force 1.076 Step Time 8671000 17342.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48626e+03 2.44123e+04 1.80107e+04 2.02071e+02 3.37375e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56251e+04 -1.75233e+03 -2.59253e+05 6.07075e+02 -1.44288e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57410e+04 -8.85469e+04 2.40924e+05 2.98358e+02 -3.82838e+02 Constr. rmsd 2.97284e-06 DD step 8671999 vol min/aver 0.316 load imb.: force 9.8% pme mesh/force 1.105 Step Time 8672000 17344.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43150e+03 2.49164e+04 1.79582e+04 2.22156e+02 3.38623e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57203e+04 -2.28927e+03 -2.58624e+05 5.86727e+02 -1.43692e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48738e+04 -8.88183e+04 2.41021e+05 2.93716e+02 -1.58226e+02 Constr. rmsd 3.13074e-06 DD step 8672999 vol min/aver 0.333 load imb.: force 9.1% pme mesh/force 1.075 Step Time 8673000 17346.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47028e+03 2.44291e+04 1.80410e+04 2.06630e+02 3.41757e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57167e+04 -2.36749e+03 -2.58366e+05 6.05972e+02 -1.43846e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56019e+04 -8.82443e+04 2.41020e+05 2.97613e+02 9.54588e+01 Constr. rmsd 2.98123e-06 DD step 8673999 vol min/aver 0.336 load imb.: force 11.3% pme mesh/force 1.119 Step Time 8674000 17348.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48163e+03 2.42192e+04 1.80320e+04 2.16207e+02 3.44179e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55978e+04 -1.87374e+03 -2.59047e+05 6.53057e+02 -1.44279e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52663e+04 -8.90130e+04 2.41133e+05 2.95817e+02 -4.45863e+01 Constr. rmsd 2.91447e-06 DD step 8674999 vol min/aver 0.334 load imb.: force 9.0% pme mesh/force 1.098 Step Time 8675000 17350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28211e+03 2.47043e+04 1.79920e+04 1.95820e+02 3.46424e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57788e+04 -2.22237e+03 -2.58539e+05 6.28386e+02 -1.43716e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48463e+04 -8.88698e+04 2.41237e+05 2.93569e+02 4.10542e+02 Constr. rmsd 2.95170e-06 DD step 8675999 vol min/aver 0.356 load imb.: force 11.9% pme mesh/force 1.098 Step Time 8676000 17352.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.78748e+03 2.45528e+04 1.79709e+04 2.15218e+02 3.24824e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57289e+04 -1.16780e+03 -2.59918e+05 6.43769e+02 -1.43938e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47329e+04 -8.92051e+04 2.41190e+05 2.92962e+02 -1.71246e+02 Constr. rmsd 3.17770e-06 DD step 8676999 vol min/aver 0.348 load imb.: force 9.8% pme mesh/force 1.118 Step Time 8677000 17354.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52033e+03 2.44744e+04 1.79717e+04 1.90888e+02 3.43175e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55876e+04 -2.17183e+03 -2.58490e+05 6.21242e+02 -1.43863e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53151e+04 -8.85484e+04 2.41256e+05 2.96078e+02 1.83491e+02 Constr. rmsd 3.05479e-06 DD step 8677999 vol min/aver 0.354 load imb.: force 10.3% pme mesh/force 1.108 Step Time 8678000 17356.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49205e+03 2.43693e+04 1.79629e+04 1.66104e+02 3.32835e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56372e+04 -2.10559e+03 -2.59275e+05 6.12842e+02 -1.44812e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52750e+04 -8.95368e+04 2.41333e+05 2.95864e+02 -3.36163e+02 Constr. rmsd 3.13092e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8678999 vol min/aver 0.370! load imb.: force 8.3% pme mesh/force 1.123 Step Time 8679000 17358.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58241e+03 2.44343e+04 1.80015e+04 1.65005e+02 3.46563e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59208e+04 -2.30150e+03 -2.59166e+05 6.43816e+02 -1.44254e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51336e+04 -8.91208e+04 2.41332e+05 2.95107e+02 2.56430e+01 Constr. rmsd 2.92414e-06 DD step 8679999 vol min/aver 0.350 load imb.: force 9.4% pme mesh/force 1.098 Step Time 8680000 17360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58089e+03 2.41317e+04 1.78519e+04 1.78845e+02 3.40094e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59597e+04 -2.18075e+03 -2.58450e+05 5.92571e+02 -1.43934e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51124e+04 -8.88216e+04 2.41347e+05 2.94993e+02 -9.90323e+01 Constr. rmsd 3.08562e-06 DD step 8680999 vol min/aver 0.373 load imb.: force 9.4% pme mesh/force 1.127 Step Time 8681000 17362.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50521e+03 2.43674e+04 1.77972e+04 1.76087e+02 3.48303e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59547e+04 -2.67584e+03 -2.57799e+05 6.01510e+02 -1.43589e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53557e+04 -8.82336e+04 2.41307e+05 2.96296e+02 -4.82079e+00 Constr. rmsd 2.87325e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 8681999 vol min/aver 0.335! load imb.: force 10.0% pme mesh/force 1.091 Step Time 8682000 17364.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65550e+03 2.42188e+04 1.79190e+04 1.52301e+02 3.36489e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58897e+04 -1.74500e+03 -2.59144e+05 5.91946e+02 -1.44097e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52311e+04 -8.88656e+04 2.41370e+05 2.95629e+02 -3.56267e+02 Constr. rmsd 3.06951e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 8682999 vol min/aver 0.356! load imb.: force 9.6% pme mesh/force 1.118 Step Time 8683000 17366.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58369e+03 2.45484e+04 1.78064e+04 1.97062e+02 3.32897e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57251e+04 -2.65157e+03 -2.58153e+05 6.63607e+02 -1.43952e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51416e+04 -8.88099e+04 2.41462e+05 2.95150e+02 -4.39781e+02 Constr. rmsd 3.03409e-06 DD step 8683999 vol min/aver 0.352 load imb.: force 14.4% pme mesh/force 1.063 Step Time 8684000 17368.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68774e+03 2.45202e+04 1.78718e+04 1.58090e+02 3.40338e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57916e+04 -2.25417e+03 -2.58348e+05 6.07918e+02 -1.43561e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60018e+04 -8.75595e+04 2.41526e+05 2.99754e+02 -5.33613e+01 Constr. rmsd 2.96247e-06 DD step 8684999 vol min/aver 0.343 load imb.: force 10.3% pme mesh/force 1.098 Step Time 8685000 17370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49210e+03 2.44960e+04 1.78772e+04 1.91911e+02 3.41760e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61408e+04 -2.49688e+03 -2.58323e+05 6.14866e+02 -1.43590e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52942e+04 -8.82956e+04 2.41607e+05 2.95966e+02 -1.90648e+02 Constr. rmsd 2.81432e-06 DD step 8685999 vol min/aver 0.321 load imb.: force 10.2% pme mesh/force 1.083 Step Time 8686000 17372.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44139e+03 2.43298e+04 1.78865e+04 1.67625e+02 3.49881e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58785e+04 -2.18220e+03 -2.58975e+05 6.17287e+02 -1.44337e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57924e+04 -8.85445e+04 2.41648e+05 2.98633e+02 3.37008e+02 Constr. rmsd 2.94046e-06 DD step 8686999 vol min/aver 0.319 load imb.: force 11.6% pme mesh/force 1.129 Step Time 8687000 17374.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.74270e+03 2.46290e+04 1.79642e+04 2.03671e+02 3.41023e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61055e+04 -2.12936e+03 -2.58621e+05 6.44034e+02 -1.43051e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49184e+04 -8.81330e+04 2.41630e+05 2.93955e+02 -2.11814e+02 Constr. rmsd 3.00664e-06 DD step 8687999 vol min/aver 0.345 load imb.: force 11.4% pme mesh/force 1.092 Step Time 8688000 17376.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46712e+03 2.44998e+04 1.79250e+04 1.43728e+02 3.34256e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57736e+04 -2.68857e+03 -2.58214e+05 5.94800e+02 -1.44156e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56919e+04 -8.84644e+04 2.41729e+05 2.98095e+02 -5.48616e+02 Constr. rmsd 3.13599e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8688999 vol min/aver 0.361! load imb.: force 9.3% pme mesh/force 1.140 Step Time 8689000 17378.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38580e+03 2.46569e+04 1.80378e+04 1.95258e+02 3.39885e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56344e+04 -1.99841e+03 -2.59005e+05 6.45928e+02 -1.44048e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52587e+04 -8.87896e+04 2.41782e+05 2.95776e+02 2.73758e+02 Constr. rmsd 3.15033e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8689999 vol min/aver 0.335! load imb.: force 9.6% pme mesh/force 1.107 Step Time 8690000 17380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50930e+03 2.45274e+04 1.78559e+04 1.41055e+02 3.35858e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57780e+04 -2.64712e+03 -2.58098e+05 6.13119e+02 -1.43962e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51908e+04 -8.87711e+04 2.41807e+05 2.95413e+02 -2.96975e+02 Constr. rmsd 3.15154e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8690999 vol min/aver 0.335! load imb.: force 10.5% pme mesh/force 1.121 Step Time 8691000 17382.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67070e+03 2.44877e+04 1.79780e+04 2.00310e+02 3.45729e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57484e+04 -2.88476e+03 -2.58331e+05 6.28355e+02 -1.44045e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57848e+04 -8.82602e+04 2.41992e+05 2.98592e+02 -3.17678e+02 Constr. rmsd 3.09256e-06 DD step 8691999 vol min/aver 0.336 load imb.: force 12.6% pme mesh/force 1.125 Step Time 8692000 17384.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41907e+03 2.41787e+04 1.78321e+04 2.05175e+02 3.50586e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57352e+04 -3.28492e+03 -2.58232e+05 5.98694e+02 -1.45042e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50339e+04 -9.00084e+04 2.42029e+05 2.94573e+02 -3.40814e+00 Constr. rmsd 3.04508e-06 DD step 8692999 vol min/aver 0.342 load imb.: force 9.4% pme mesh/force 1.137 Step Time 8693000 17386.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48308e+03 2.42249e+04 1.79985e+04 1.76093e+02 3.31744e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58500e+04 -2.53489e+03 -2.58747e+05 6.10663e+02 -1.44622e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52333e+04 -8.93883e+04 2.42065e+05 2.95641e+02 -5.37597e+01 Constr. rmsd 2.94702e-06 DD step 8693999 vol min/aver 0.335 load imb.: force 8.6% pme mesh/force 1.164 Step Time 8694000 17388.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54231e+03 2.43201e+04 1.80058e+04 1.43192e+02 3.42609e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59659e+04 -1.95376e+03 -2.59233e+05 6.07822e+02 -1.44175e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51363e+04 -8.90392e+04 2.42171e+05 2.95121e+02 1.56040e+02 Constr. rmsd 2.94157e-06 DD step 8694999 vol min/aver 0.309 load imb.: force 11.0% pme mesh/force 1.090 Step Time 8695000 17390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48075e+03 2.43445e+04 1.77192e+04 1.29586e+02 3.38935e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58402e+04 -2.34475e+03 -2.59184e+05 6.51814e+02 -1.44974e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51755e+04 -8.97980e+04 2.42301e+05 2.95331e+02 -1.13447e+02 Constr. rmsd 2.92889e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8695999 vol min/aver 0.316! load imb.: force 12.6% pme mesh/force 1.100 Step Time 8696000 17392.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55981e+03 2.40873e+04 1.78442e+04 2.00361e+02 3.36430e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61137e+04 -2.52380e+03 -2.59316e+05 6.08763e+02 -1.45061e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44743e+04 -9.05867e+04 2.42258e+05 2.91578e+02 2.34550e+01 Constr. rmsd 2.98971e-06 DD step 8696999 vol min/aver 0.327 load imb.: force 12.0% pme mesh/force 1.091 Step Time 8697000 17394.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35602e+03 2.44965e+04 1.79366e+04 1.88520e+02 3.36412e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58394e+04 -2.40288e+03 -2.58635e+05 6.46378e+02 -1.44210e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52786e+04 -8.89315e+04 2.42193e+05 2.95883e+02 2.82740e+02 Constr. rmsd 2.92620e-06 DD step 8697999 vol min/aver 0.337 load imb.: force 9.2% pme mesh/force 1.124 Step Time 8698000 17396.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35934e+03 2.41785e+04 1.79396e+04 1.61324e+02 3.48172e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60750e+04 -2.18670e+03 -2.58809e+05 5.93192e+02 -1.44207e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56071e+04 -8.85996e+04 2.42272e+05 2.97641e+02 7.12150e+02 Constr. rmsd 3.02953e-06 DD step 8698999 vol min/aver 0.332 load imb.: force 10.1% pme mesh/force 1.106 Step Time 8699000 17398.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53913e+03 2.45652e+04 1.79516e+04 1.79673e+02 3.44458e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60577e+04 -2.83652e+03 -2.58613e+05 5.99206e+02 -1.44112e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49769e+04 -8.91354e+04 2.42366e+05 2.94268e+02 -9.71284e+01 Constr. rmsd 2.73518e-06 DD step 8699999 vol min/aver 0.351 load imb.: force 9.7% pme mesh/force 1.087 Step Time 8700000 17400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29053e+03 2.46714e+04 1.79604e+04 1.77121e+02 3.39153e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61802e+04 -3.18861e+03 -2.58750e+05 6.18181e+02 -1.44649e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46573e+04 -8.99920e+04 2.42437e+05 2.92557e+02 -1.98970e+01 Constr. rmsd 2.85526e-06 DD step 8700999 vol min/aver 0.329 load imb.: force 10.0% pme mesh/force 1.109 Step Time 8701000 17402.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54236e+03 2.43165e+04 1.80391e+04 1.43016e+02 3.37062e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59379e+04 -2.25351e+03 -2.59427e+05 6.14485e+02 -1.44716e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56460e+04 -8.90704e+04 2.42521e+05 2.97849e+02 6.64666e+01 Constr. rmsd 3.05849e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8701999 vol min/aver 0.338! load imb.: force 12.7% pme mesh/force 1.094 Step Time 8702000 17404.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44801e+03 2.45348e+04 1.79021e+04 1.90128e+02 3.32417e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59966e+04 -2.27090e+03 -2.59077e+05 5.91968e+02 -1.44360e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50024e+04 -8.93574e+04 2.42462e+05 2.94405e+02 1.58181e+02 Constr. rmsd 2.95201e-06 DD step 8702999 vol min/aver 0.351 load imb.: force 11.1% pme mesh/force 1.140 Step Time 8703000 17406.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61825e+03 2.48616e+04 1.80481e+04 1.64567e+02 3.42771e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61989e+04 -2.36182e+03 -2.58885e+05 6.67342e+02 -1.43260e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58981e+04 -8.73624e+04 2.42409e+05 2.99199e+02 2.60485e+01 Constr. rmsd 3.03362e-06 DD step 8703999 vol min/aver 0.338 load imb.: force 10.7% pme mesh/force 1.093 Step Time 8704000 17408.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52877e+03 2.44459e+04 1.80524e+04 2.19707e+02 3.40388e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60544e+04 -2.28626e+03 -2.58559e+05 6.37943e+02 -1.43502e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60202e+04 -8.74821e+04 2.42380e+05 2.99852e+02 -1.77699e+02 Constr. rmsd 2.93852e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8704999 vol min/aver 0.353! load imb.: force 11.1% pme mesh/force 1.131 Step Time 8705000 17410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38720e+03 2.45125e+04 1.81566e+04 2.05568e+02 3.41440e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59820e+04 -2.01442e+03 -2.58874e+05 6.09588e+02 -1.43620e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57405e+04 -8.78800e+04 2.42253e+05 2.98355e+02 3.54601e+01 Constr. rmsd 3.10436e-06 DD step 8705999 vol min/aver 0.340 load imb.: force 9.2% pme mesh/force 1.150 Step Time 8706000 17412.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36629e+03 2.49240e+04 1.80500e+04 1.65422e+02 3.46280e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58547e+04 -2.00010e+03 -2.58014e+05 6.01935e+02 -1.42589e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56541e+04 -8.69353e+04 2.42407e+05 2.97893e+02 2.53564e+01 Constr. rmsd 3.08980e-06 DD step 8706999 vol min/aver 0.338 load imb.: force 12.4% pme mesh/force 1.106 Step Time 8707000 17414.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43359e+03 2.45108e+04 1.80024e+04 1.98168e+02 3.39442e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58657e+04 -2.16165e+03 -2.58461e+05 6.28922e+02 -1.43589e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55642e+04 -8.80247e+04 2.42443e+05 2.97411e+02 3.73807e+02 Constr. rmsd 3.03053e-06 DD step 8707999 vol min/aver 0.342 load imb.: force 10.0% pme mesh/force 1.105 Step Time 8708000 17416.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29464e+03 2.43261e+04 1.78188e+04 2.10989e+02 3.55275e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62107e+04 -1.58898e+03 -2.59879e+05 6.41839e+02 -1.44412e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51179e+04 -8.92946e+04 2.42517e+05 2.95023e+02 7.76536e+02 Constr. rmsd 2.88645e-06 DD step 8708999 vol min/aver 0.329 load imb.: force 10.4% pme mesh/force 1.103 Step Time 8709000 17418.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38860e+03 2.43648e+04 1.80088e+04 1.86503e+02 3.33746e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60728e+04 -2.74741e+03 -2.58740e+05 5.80396e+02 -1.44548e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47846e+04 -8.97631e+04 2.42518e+05 2.93239e+02 -4.95317e+01 Constr. rmsd 3.02856e-06 DD step 8709999 vol min/aver 0.342 load imb.: force 8.7% pme mesh/force 1.087 Step Time 8710000 17420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60225e+03 2.42000e+04 1.79500e+04 1.57364e+02 3.40356e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62819e+04 -2.50997e+03 -2.58771e+05 6.04472e+02 -1.44081e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54763e+04 -8.86049e+04 2.42567e+05 2.96941e+02 -4.96190e+02 Constr. rmsd 3.12003e-06 DD step 8710999 vol min/aver 0.323 load imb.: force 11.1% pme mesh/force 1.092 Step Time 8711000 17422.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39715e+03 2.45463e+04 1.79606e+04 1.53645e+02 3.39201e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60273e+04 -2.11294e+03 -2.59011e+05 6.18246e+02 -1.44029e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53526e+04 -8.86762e+04 2.42614e+05 2.96279e+02 2.66944e+02 Constr. rmsd 3.09142e-06 DD step 8711999 vol min/aver 0.324 load imb.: force 21.3% pme mesh/force 1.031 Step Time 8712000 17424.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54210e+03 2.41996e+04 1.79613e+04 1.93708e+02 3.38160e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63236e+04 -2.30926e+03 -2.59402e+05 5.98334e+02 -1.44511e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52128e+04 -8.92982e+04 2.42756e+05 2.95530e+02 4.93123e+01 Constr. rmsd 3.03377e-06 DD step 8712999 vol min/aver 0.318 load imb.: force 12.2% pme mesh/force 1.095 Step Time 8713000 17426.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62342e+03 2.39108e+04 1.80328e+04 1.93101e+02 3.59517e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61764e+04 -2.39331e+03 -2.59224e+05 6.45965e+02 -1.44439e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52425e+04 -8.91968e+04 2.42727e+05 2.95689e+02 2.73300e+02 Constr. rmsd 3.00942e-06 DD step 8713999 vol min/aver 0.312 load imb.: force 9.8% pme mesh/force 1.097 Step Time 8714000 17428.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44888e+03 2.39934e+04 1.79718e+04 1.79737e+02 3.38713e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58779e+04 -2.43791e+03 -2.59185e+05 6.10365e+02 -1.45154e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53709e+04 -8.97826e+04 2.42732e+05 2.96377e+02 5.94864e+01 Constr. rmsd 3.09216e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8714999 vol min/aver 0.319! load imb.: force 10.5% pme mesh/force 1.105 Step Time 8715000 17430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48755e+03 2.44918e+04 1.79635e+04 1.78500e+02 3.39122e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59417e+04 -2.38463e+03 -2.58434e+05 6.62076e+02 -1.43702e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43951e+04 -8.93072e+04 2.42752e+05 2.91154e+02 7.21417e+01 Constr. rmsd 2.90290e-06 DD step 8715999 vol min/aver 0.331 load imb.: force 10.7% pme mesh/force 1.111 Step Time 8716000 17432.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50129e+03 2.45185e+04 1.79760e+04 2.19877e+02 3.42179e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59119e+04 -2.41853e+03 -2.59326e+05 6.28642e+02 -1.44566e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53144e+04 -8.92520e+04 2.42857e+05 2.96074e+02 -2.20449e+02 Constr. rmsd 2.88614e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8716999 vol min/aver 0.319! load imb.: force 11.9% pme mesh/force 1.099 Step Time 8717000 17434.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50517e+03 2.40682e+04 1.79721e+04 2.05340e+02 3.45016e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59434e+04 -2.03860e+03 -2.59047e+05 6.19909e+02 -1.44322e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49047e+04 -8.94171e+04 2.42754e+05 2.93881e+02 3.63823e+01 Constr. rmsd 2.88717e-06 DD step 8717999 vol min/aver 0.311 load imb.: force 12.6% pme mesh/force 1.069 Step Time 8718000 17436.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62492e+03 2.42612e+04 1.79407e+04 1.90777e+02 3.37139e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57973e+04 -1.91801e+03 -2.59725e+05 6.32549e+02 -1.44825e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54390e+04 -8.93856e+04 2.42888e+05 2.96741e+02 -4.74189e+02 Constr. rmsd 2.91093e-06 DD step 8718999 vol min/aver 0.325 load imb.: force 9.5% pme mesh/force 1.092 Step Time 8719000 17438.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31197e+03 2.41966e+04 1.80095e+04 1.87939e+02 3.38532e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60498e+04 -2.71926e+03 -2.59565e+05 6.13388e+02 -1.45530e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55389e+04 -8.99909e+04 2.42948e+05 2.97276e+02 -2.56709e+02 Constr. rmsd 2.94674e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8719999 vol min/aver 0.310! load imb.: force 8.2% pme mesh/force 1.100 Step Time 8720000 17440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53525e+03 2.45908e+04 1.80809e+04 1.56902e+02 3.39074e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57434e+04 -2.81160e+03 -2.58537e+05 6.06403e+02 -1.44245e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46433e+04 -8.96013e+04 2.43134e+05 2.92482e+02 2.15760e+02 Constr. rmsd 3.03935e-06 DD step 8720999 vol min/aver 0.299 load imb.: force 9.1% pme mesh/force 1.126 Step Time 8721000 17442.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49667e+03 2.45458e+04 1.79515e+04 1.83865e+02 3.35417e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58209e+04 -2.61806e+03 -2.58913e+05 6.26859e+02 -1.44552e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50555e+04 -8.94962e+04 2.43216e+05 2.94689e+02 1.38320e+01 Constr. rmsd 2.90950e-06 DD step 8721999 vol min/aver 0.294 load imb.: force 13.1% pme mesh/force 1.124 Step Time 8722000 17444.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59920e+03 2.49281e+04 1.79039e+04 1.38241e+02 3.39151e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61860e+04 -2.44945e+03 -2.59224e+05 6.44551e+02 -1.43882e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58712e+04 -8.80110e+04 2.43165e+05 2.99055e+02 4.81520e+01 Constr. rmsd 2.87829e-06 DD step 8722999 vol min/aver 0.303 load imb.: force 9.4% pme mesh/force 1.136 Step Time 8723000 17446.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57361e+03 2.47224e+04 1.79475e+04 2.20217e+02 3.43186e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60588e+04 -3.08557e+03 -2.58269e+05 6.00795e+02 -1.43799e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55878e+04 -8.82113e+04 2.43156e+05 2.97538e+02 -1.51820e+02 Constr. rmsd 2.79446e-06 DD step 8723999 vol min/aver 0.301 load imb.: force 14.2% pme mesh/force 1.087 Step Time 8724000 17448.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55968e+03 2.41630e+04 1.80329e+04 2.23745e+02 3.46524e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61224e+04 -2.37444e+03 -2.58898e+05 6.36569e+02 -1.44069e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55892e+04 -8.84798e+04 2.43041e+05 2.97545e+02 -5.08622e+02 Constr. rmsd 3.08430e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8724999 vol min/aver 0.324! load imb.: force 10.3% pme mesh/force 1.106 Step Time 8725000 17450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52094e+03 2.42303e+04 1.79377e+04 1.77988e+02 3.37632e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60686e+04 -2.06643e+03 -2.59302e+05 6.88504e+02 -1.44368e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58958e+04 -8.84723e+04 2.43178e+05 2.99186e+02 -1.45230e+01 Constr. rmsd 3.14866e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8725999 vol min/aver 0.321! load imb.: force 12.9% pme mesh/force 1.077 Step Time 8726000 17452.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38439e+03 2.46694e+04 1.78543e+04 1.47312e+02 3.39634e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59561e+04 -2.62938e+03 -2.58248e+05 6.23074e+02 -1.43846e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55808e+04 -8.82657e+04 2.43191e+05 2.97500e+02 -2.62484e+02 Constr. rmsd 2.94217e-06 DD step 8726999 vol min/aver 0.295 load imb.: force 13.1% pme mesh/force 1.087 Step Time 8727000 17454.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62124e+03 2.44029e+04 1.79328e+04 1.35660e+02 3.36470e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59683e+04 -2.49033e+03 -2.58478e+05 6.03808e+02 -1.43938e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48312e+04 -8.91073e+04 2.43148e+05 2.93488e+02 -6.56343e+02 Constr. rmsd 2.98311e-06 DD step 8727999 vol min/aver 0.291 load imb.: force 11.3% pme mesh/force 1.081 Step Time 8728000 17456.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49651e+03 2.43341e+04 1.78275e+04 2.11932e+02 3.35193e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60826e+04 -2.95627e+03 -2.58245e+05 6.00154e+02 -1.44297e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49200e+04 -8.93768e+04 2.43156e+05 2.93964e+02 -7.55789e+02 Constr. rmsd 2.98045e-06 DD step 8728999 vol min/aver 0.286 load imb.: force 12.5% pme mesh/force 1.132 Step Time 8729000 17458.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42256e+03 2.44984e+04 1.78488e+04 1.60103e+02 3.36148e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59838e+04 -2.04365e+03 -2.59480e+05 6.04272e+02 -1.44644e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51590e+04 -8.94849e+04 2.43268e+05 2.95243e+02 1.89597e+01 Constr. rmsd 3.02458e-06 DD step 8729999 vol min/aver 0.308 load imb.: force 10.7% pme mesh/force 1.114 Step Time 8730000 17460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47008e+03 2.43501e+04 1.79990e+04 1.92957e+02 3.40818e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59661e+04 -2.39162e+03 -2.58903e+05 5.72252e+02 -1.44336e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52054e+04 -8.91304e+04 2.43289e+05 2.95491e+02 4.63779e+02 Constr. rmsd 2.96798e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8730999 vol min/aver 0.310! load imb.: force 11.0% pme mesh/force 1.097 Step Time 8731000 17462.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67305e+03 2.44906e+04 1.79317e+04 2.02887e+02 3.26529e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57996e+04 -2.36728e+03 -2.58519e+05 6.22837e+02 -1.43900e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56492e+04 -8.82508e+04 2.43414e+05 2.97866e+02 -1.59053e+02 Constr. rmsd 3.08653e-06 DD step 8731999 vol min/aver 0.319 load imb.: force 9.6% pme mesh/force 1.059 Step Time 8732000 17464.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41218e+03 2.45440e+04 1.79756e+04 2.02585e+02 3.54673e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58716e+04 -2.82258e+03 -2.58145e+05 6.02502e+02 -1.43812e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52843e+04 -8.85279e+04 2.43453e+05 2.95913e+02 1.04049e+02 Constr. rmsd 3.06586e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8732999 vol min/aver 0.300! load imb.: force 7.7% pme mesh/force 1.106 Step Time 8733000 17466.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49297e+03 2.41177e+04 1.78070e+04 1.72301e+02 3.50860e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60854e+04 -2.39300e+03 -2.58861e+05 6.13070e+02 -1.44457e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49865e+04 -8.94708e+04 2.43430e+05 2.94319e+02 6.79541e+01 Constr. rmsd 2.97353e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8733999 vol min/aver 0.289! load imb.: force 10.8% pme mesh/force 1.127 Step Time 8734000 17468.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51570e+03 2.43934e+04 1.80112e+04 1.85996e+02 3.32760e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60422e+04 -2.84522e+03 -2.58642e+05 6.15769e+02 -1.44396e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48498e+04 -8.95458e+04 2.43497e+05 2.93587e+02 -6.41552e+02 Constr. rmsd 3.01959e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8734999 vol min/aver 0.305! load imb.: force 9.3% pme mesh/force 1.088 Step Time 8735000 17470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36449e+03 2.47310e+04 1.80561e+04 1.74942e+02 3.36820e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59326e+04 -2.41532e+03 -2.59275e+05 6.22554e+02 -1.44441e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51845e+04 -8.92561e+04 2.43712e+05 2.95379e+02 -1.83465e+02 Constr. rmsd 2.98244e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8735999 vol min/aver 0.299! load imb.: force 10.0% pme mesh/force 1.115 Step Time 8736000 17472.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39043e+03 2.42231e+04 1.81410e+04 1.73103e+02 3.53192e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58933e+04 -3.14810e+03 -2.58684e+05 6.61871e+02 -1.44817e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44349e+04 -9.03824e+04 2.43714e+05 2.91367e+02 1.38539e+02 Constr. rmsd 2.95540e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8736999 vol min/aver 0.308! load imb.: force 12.7% pme mesh/force 1.047 Step Time 8737000 17474.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42066e+03 2.44325e+04 1.81234e+04 1.61622e+02 3.46529e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56624e+04 -3.31746e+03 -2.57625e+05 6.27480e+02 -1.44049e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52660e+04 -8.87835e+04 2.43730e+05 2.95815e+02 -1.65585e+02 Constr. rmsd 2.99739e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8737999 vol min/aver 0.321! load imb.: force 10.8% pme mesh/force 1.133 Step Time 8738000 17476.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42384e+03 2.44599e+04 1.81626e+04 1.89819e+02 3.41689e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60818e+04 -2.81383e+03 -2.57983e+05 6.08620e+02 -1.43453e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52238e+04 -8.82291e+04 2.43833e+05 2.95589e+02 1.78199e+02 Constr. rmsd 2.99617e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8738999 vol min/aver 0.306! load imb.: force 14.4% pme mesh/force 1.104 Step Time 8739000 17478.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44281e+03 2.47198e+04 1.80921e+04 2.19294e+02 3.44846e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59394e+04 -3.55233e+03 -2.57622e+05 6.31114e+02 -1.43682e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62637e+04 -8.74179e+04 2.43797e+05 3.01156e+02 -8.70893e+01 Constr. rmsd 3.06422e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 8739999 vol min/aver 0.305! load imb.: force 9.7% pme mesh/force 1.099 Step Time 8740000 17480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47166e+03 2.45702e+04 1.79957e+04 1.97196e+02 3.44850e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59250e+04 -2.72170e+03 -2.58289e+05 6.10637e+02 -1.43792e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52423e+04 -8.85497e+04 2.43949e+05 2.95689e+02 3.81189e+02 Constr. rmsd 3.12688e-06 DD step 8740999 vol min/aver 0.274 load imb.: force 13.1% pme mesh/force 1.195 Step Time 8741000 17482.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41314e+03 2.39666e+04 1.81914e+04 1.72478e+02 3.43440e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57971e+04 -3.04016e+03 -2.57768e+05 6.13924e+02 -1.44219e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47123e+04 -8.95068e+04 2.43923e+05 2.92852e+02 -4.25323e+02 Constr. rmsd 3.05831e-06 DD step 8741999 vol min/aver 0.269 load imb.: force 19.8% pme mesh/force 1.061 Step Time 8742000 17484.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.18194e+03 2.44896e+04 1.78997e+04 1.61705e+02 3.45823e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59179e+04 -2.31245e+03 -2.59706e+05 5.79759e+02 -1.45330e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51550e+04 -9.01745e+04 2.44001e+05 2.95222e+02 1.37959e+02 Constr. rmsd 2.94492e-06 DD step 8742999 vol min/aver 0.268 load imb.: force 8.8% pme mesh/force 1.165 Step Time 8743000 17486.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48052e+03 2.44681e+04 1.79011e+04 1.57953e+02 3.35486e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58052e+04 -2.41199e+03 -2.59298e+05 6.42539e+02 -1.44899e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60110e+04 -8.88883e+04 2.43983e+05 2.99803e+02 2.16572e+02 Constr. rmsd 3.04359e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8743999 vol min/aver 0.277! load imb.: force 10.6% pme mesh/force 1.152 Step Time 8744000 17488.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58832e+03 2.47352e+04 1.80034e+04 1.20499e+02 3.44675e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59852e+04 -2.28294e+03 -2.59090e+05 6.29923e+02 -1.43863e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57436e+04 -8.81196e+04 2.43957e+05 2.98372e+02 -1.98140e+02 Constr. rmsd 3.08035e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8744999 vol min/aver 0.316! load imb.: force 11.2% pme mesh/force 1.089 Step Time 8745000 17490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52293e+03 2.45990e+04 1.80784e+04 1.77593e+02 3.38534e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57064e+04 -2.83498e+03 -2.58424e+05 6.27227e+02 -1.44162e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55170e+04 -8.86452e+04 2.43961e+05 2.97159e+02 -1.53157e+02 Constr. rmsd 3.08942e-06 DD step 8745999 vol min/aver 0.312 load imb.: force 10.0% pme mesh/force 1.124 Step Time 8746000 17492.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39740e+03 2.47879e+04 1.80921e+04 1.92525e+02 3.37328e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58189e+04 -2.13606e+03 -2.59116e+05 6.07272e+02 -1.43983e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50724e+04 -8.89103e+04 2.43780e+05 2.94779e+02 3.69348e+01 Constr. rmsd 2.91091e-06 DD step 8746999 vol min/aver 0.314 load imb.: force 9.6% pme mesh/force 1.187 Step Time 8747000 17494.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49453e+03 2.47032e+04 1.81307e+04 1.85861e+02 3.37675e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59737e+04 -7.95124e+02 -2.59724e+05 6.24109e+02 -1.43030e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50604e+04 -8.79701e+04 2.43858e+05 2.94715e+02 2.76323e+02 Constr. rmsd 3.14257e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8747999 vol min/aver 0.326! load imb.: force 8.0% pme mesh/force 1.103 Step Time 8748000 17496.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70941e+03 2.42481e+04 1.79955e+04 1.75573e+02 3.32600e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56676e+04 -2.09306e+03 -2.58814e+05 6.48856e+02 -1.44136e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53668e+04 -8.87697e+04 2.44023e+05 2.96355e+02 -1.85258e+02 Constr. rmsd 3.11039e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8748999 vol min/aver 0.328! load imb.: force 10.3% pme mesh/force 1.111 Step Time 8749000 17498.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50876e+03 2.38996e+04 1.82506e+04 1.76022e+02 3.44600e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59264e+04 -2.58258e+03 -2.58046e+05 5.99770e+02 -1.43821e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54507e+04 -8.83706e+04 2.44118e+05 2.96804e+02 -1.31702e+02 Constr. rmsd 3.05664e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8749999 vol min/aver 0.305! load imb.: force 13.6% pme mesh/force 1.153 Step Time 8750000 17500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56520e+03 2.42096e+04 1.80336e+04 1.80042e+02 3.43039e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61583e+04 -2.35350e+03 -2.59477e+05 6.50784e+02 -1.44603e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56625e+04 -8.89402e+04 2.44163e+05 2.97938e+02 1.35290e+02 Constr. rmsd 2.88984e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8750999 vol min/aver 0.318! load imb.: force 14.3% pme mesh/force 1.113 Step Time 8751000 17502.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40929e+03 2.41476e+04 1.78572e+04 1.81613e+02 3.38227e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58467e+04 -2.66099e+03 -2.58583e+05 6.59819e+02 -1.44760e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52139e+04 -8.95457e+04 2.44273e+05 2.95536e+02 1.38382e+01 Constr. rmsd 3.04876e-06 DD step 8751999 vol min/aver 0.317 load imb.: force 10.3% pme mesh/force 1.140 Step Time 8752000 17504.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42248e+03 2.42396e+04 1.81197e+04 1.78024e+02 3.40225e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58193e+04 -2.40861e+03 -2.58743e+05 6.23581e+02 -1.44347e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48601e+04 -8.94865e+04 2.44466e+05 2.93643e+02 1.69764e+02 Constr. rmsd 3.08227e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8752999 vol min/aver 0.321! load imb.: force 11.7% pme mesh/force 1.122 Step Time 8753000 17506.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48032e+03 2.46068e+04 1.82016e+04 2.13011e+02 3.39281e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56568e+04 -2.31459e+03 -2.58653e+05 6.16950e+02 -1.43800e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49737e+04 -8.88259e+04 2.44272e+05 2.94251e+02 -3.62876e+02 Constr. rmsd 3.09850e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8753999 vol min/aver 0.351! load imb.: force 16.3% pme mesh/force 1.081 Step Time 8754000 17508.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53344e+03 2.43634e+04 1.80192e+04 1.97564e+02 3.51170e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56898e+04 -2.48730e+03 -2.58649e+05 6.13734e+02 -1.44208e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62135e+04 -8.79944e+04 2.44394e+05 3.00887e+02 2.95654e+02 Constr. rmsd 2.95200e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8754999 vol min/aver 0.315! load imb.: force 9.3% pme mesh/force 1.108 Step Time 8755000 17510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35558e+03 2.43045e+04 1.79090e+04 1.91710e+02 3.41867e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59052e+04 -3.00920e+03 -2.58118e+05 6.28228e+02 -1.44414e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57303e+04 -8.86842e+04 2.44377e+05 2.98300e+02 2.06463e+02 Constr. rmsd 3.13330e-06 DD step 8755999 vol min/aver 0.311 load imb.: force 11.1% pme mesh/force 1.098 Step Time 8756000 17512.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51562e+03 2.43631e+04 1.79566e+04 1.53514e+02 3.42869e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58245e+04 -2.33110e+03 -2.58280e+05 6.12685e+02 -1.43756e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58506e+04 -8.79055e+04 2.44329e+05 2.98945e+02 1.01069e+01 Constr. rmsd 3.08445e-06 DD step 8756999 vol min/aver 0.314 load imb.: force 10.9% pme mesh/force 1.112 Step Time 8757000 17514.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60685e+03 2.44353e+04 1.81298e+04 1.87018e+02 3.39789e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58441e+04 -1.64597e+03 -2.59079e+05 5.69635e+02 -1.43554e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54927e+04 -8.80615e+04 2.44336e+05 2.97029e+02 -1.38239e+02 Constr. rmsd 3.05322e-06 DD step 8757999 vol min/aver 0.298 load imb.: force 11.2% pme mesh/force 1.127 Step Time 8758000 17516.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48089e+03 2.42513e+04 1.77759e+04 2.06928e+02 3.37983e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60371e+04 -2.03963e+03 -2.58833e+05 6.27959e+02 -1.44113e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53376e+04 -8.87752e+04 2.44401e+05 2.96199e+02 1.42427e+02 Constr. rmsd 2.93828e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8758999 vol min/aver 0.281! load imb.: force 11.8% pme mesh/force 1.126 Step Time 8759000 17518.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33312e+03 2.42530e+04 1.77155e+04 1.60015e+02 3.41935e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60117e+04 -2.59864e+03 -2.58768e+05 6.17868e+02 -1.44856e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48278e+04 -9.00285e+04 2.44346e+05 2.93470e+02 -1.35479e+02 Constr. rmsd 3.07349e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8759999 vol min/aver 0.281! load imb.: force 12.3% pme mesh/force 1.120 Step Time 8760000 17520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41659e+03 2.42618e+04 1.79294e+04 1.99559e+02 3.37721e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62348e+04 -3.14016e+03 -2.58539e+05 6.30219e+02 -1.44630e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53678e+04 -8.92618e+04 2.44395e+05 2.96360e+02 -4.47513e+02 Constr. rmsd 3.04654e-06 DD step 8760999 vol min/aver 0.286 load imb.: force 11.4% pme mesh/force 1.112 Step Time 8761000 17522.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60031e+03 2.41212e+04 1.79211e+04 1.88711e+02 3.43845e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60582e+04 -2.11752e+03 -2.59343e+05 6.45273e+02 -1.44488e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43566e+04 -9.01312e+04 2.44620e+05 2.90948e+02 3.43996e+02 Constr. rmsd 2.91061e-06 DD step 8761999 vol min/aver 0.278 load imb.: force 10.9% pme mesh/force 1.092 Step Time 8762000 17524.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48557e+03 2.45307e+04 1.81259e+04 2.14643e+02 3.51585e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61207e+04 -2.75634e+03 -2.58721e+05 6.39689e+02 -1.43844e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53074e+04 -8.85365e+04 2.44547e+05 2.96037e+02 -2.98798e+01 Constr. rmsd 2.87459e-06 DD step 8762999 vol min/aver 0.300 load imb.: force 9.5% pme mesh/force 1.103 Step Time 8763000 17526.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51225e+03 2.43600e+04 1.80501e+04 2.23351e+02 3.47700e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60577e+04 -2.18672e+03 -2.58857e+05 6.83056e+02 -1.43681e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46910e+04 -8.89896e+04 2.44547e+05 2.92738e+02 1.34247e+02 Constr. rmsd 2.98404e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8763999 vol min/aver 0.304! load imb.: force 9.2% pme mesh/force 1.102 Step Time 8764000 17528.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53943e+03 2.44402e+04 1.81291e+04 1.96460e+02 3.37952e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61307e+04 -1.98294e+03 -2.59476e+05 6.33169e+02 -1.44011e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52657e+04 -8.87452e+04 2.44704e+05 2.95814e+02 -7.34100e+01 Constr. rmsd 3.00484e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8764999 vol min/aver 0.285! load imb.: force 10.0% pme mesh/force 1.105 Step Time 8765000 17530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63304e+03 2.44816e+04 1.81356e+04 2.03901e+02 3.38268e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56483e+04 -1.84507e+03 -2.58999e+05 6.22607e+02 -1.43736e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52803e+04 -8.84560e+04 2.44601e+05 2.95892e+02 8.78838e+01 Constr. rmsd 3.03900e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8765999 vol min/aver 0.273! load imb.: force 12.3% pme mesh/force 1.128 Step Time 8766000 17532.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53546e+03 2.44445e+04 1.81432e+04 1.56968e+02 3.48612e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61787e+04 -2.51777e+03 -2.58756e+05 6.13941e+02 -1.43714e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57657e+04 -8.79488e+04 2.44594e+05 2.98490e+02 -2.69939e+02 Constr. rmsd 3.20939e-06 DD step 8766999 vol min/aver 0.299 load imb.: force 12.0% pme mesh/force 1.069 Step Time 8767000 17534.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57506e+03 2.44175e+04 1.78733e+04 1.79617e+02 3.37281e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61079e+04 -2.77020e+03 -2.58612e+05 6.17038e+02 -1.44239e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55291e+04 -8.87096e+04 2.44580e+05 2.97224e+02 -2.24905e+02 Constr. rmsd 2.98423e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8767999 vol min/aver 0.291! load imb.: force 8.8% pme mesh/force 1.129 Step Time 8768000 17536.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58693e+03 2.48506e+04 1.79940e+04 2.06752e+02 3.38497e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62260e+04 -2.08249e+03 -2.59145e+05 6.43641e+02 -1.43335e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55173e+04 -8.78176e+04 2.44673e+05 2.97161e+02 1.23880e+02 Constr. rmsd 2.91082e-06 DD step 8768999 vol min/aver 0.280 load imb.: force 11.4% pme mesh/force 1.130 Step Time 8769000 17538.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55091e+03 2.47469e+04 1.80432e+04 1.98952e+02 3.40362e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59031e+04 -1.79997e+03 -2.58430e+05 6.04775e+02 -1.42778e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56984e+04 -8.70797e+04 2.44665e+05 2.98130e+02 -2.18635e+02 Constr. rmsd 3.17794e-06 DD step 8769999 vol min/aver 0.289 load imb.: force 8.7% pme mesh/force 1.118 Step Time 8770000 17540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58418e+03 2.46908e+04 1.79915e+04 1.84577e+02 3.36760e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60948e+04 -2.35015e+03 -2.58380e+05 6.28531e+02 -1.43188e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54948e+04 -8.76931e+04 2.44786e+05 2.97040e+02 -4.17720e+02 Constr. rmsd 2.96671e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8770999 vol min/aver 0.327! load imb.: force 15.3% pme mesh/force 1.088 Step Time 8771000 17542.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48511e+03 2.46520e+04 1.78482e+04 1.67309e+02 3.42450e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61066e+04 -2.08590e+03 -2.58584e+05 6.38884e+02 -1.43348e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55016e+04 -8.78460e+04 2.44646e+05 2.97077e+02 5.98410e+01 Constr. rmsd 2.91546e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8771999 vol min/aver 0.327! load imb.: force 22.0% pme mesh/force 1.038 Step Time 8772000 17544.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47170e+03 2.44217e+04 1.80313e+04 1.88361e+02 3.34071e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59137e+04 -2.23320e+03 -2.58449e+05 5.91434e+02 -1.43724e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52294e+04 -8.84943e+04 2.44899e+05 2.95620e+02 -4.65499e+01 Constr. rmsd 2.95999e-06 DD load balancing is limited by minimum cell size in dimension X DD step 8772999 vol min/aver 0.295! load imb.: force 15.4% pme mesh/force 1.057 Step Time 8773000 17546.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49638e+03 2.40400e+04 1.79523e+04 1.97600e+02 3.41212e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59726e+04 -2.55791e+03 -2.58572e+05 5.90237e+02 -1.44469e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54507e+04 -8.90181e+04 2.44839e+05 2.96804e+02 -2.23730e+02 Constr. rmsd 3.12955e-06 DD step 8773999 vol min/aver 0.356 load imb.: force 15.4% pme mesh/force 1.032 Step Time 8774000 17548.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65606e+03 2.47704e+04 1.79686e+04 1.95684e+02 3.43617e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58020e+04 -3.53762e+03 -2.56999e+05 6.09176e+02 -1.43098e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53631e+04 -8.77353e+04 2.44886e+05 2.96335e+02 -7.03940e+02 Constr. rmsd 2.90976e-06 DD step 8774999 vol min/aver 0.357 load imb.: force 23.1% pme mesh/force 1.000 Step Time 8775000 17550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53460e+03 2.46286e+04 1.78177e+04 1.69864e+02 3.42134e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58660e+04 -1.99442e+03 -2.58392e+05 6.14450e+02 -1.43334e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55044e+04 -8.78297e+04 2.44949e+05 2.97091e+02 2.17510e+02 Constr. rmsd 3.02688e-06 DD step 8775999 vol min/aver 0.345 load imb.: force 23.8% pme mesh/force 1.065 Step Time 8776000 17552.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67199e+03 2.43837e+04 1.79230e+04 1.71944e+02 3.36696e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60279e+04 -2.89611e+03 -2.57931e+05 6.59283e+02 -1.43622e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44291e+04 -8.91931e+04 2.45085e+05 2.91336e+02 -5.66230e+02 Constr. rmsd 2.89739e-06 DD step 8776999 vol min/aver 0.327 load imb.: force 11.3% pme mesh/force 1.122 Step Time 8777000 17554.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55840e+03 2.42439e+04 1.81268e+04 1.70609e+02 3.27892e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59173e+04 -1.68237e+03 -2.59643e+05 6.08575e+02 -1.44420e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57482e+04 -8.86722e+04 2.45168e+05 2.98396e+02 -2.20347e+02 Constr. rmsd 2.93409e-06 DD step 8777999 vol min/aver 0.315 load imb.: force 15.7% pme mesh/force 1.059 Step Time 8778000 17556.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51857e+03 2.42673e+04 1.79982e+04 1.84756e+02 3.43893e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57851e+04 -2.22315e+03 -2.58676e+05 5.93360e+02 -1.44113e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53774e+04 -8.87351e+04 2.45293e+05 2.96412e+02 2.30282e+02 Constr. rmsd 3.00237e-06 DD step 8778999 vol min/aver 0.286 load imb.: force 31.4% pme mesh/force 0.982 Step Time 8779000 17558.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45170e+03 2.41348e+04 1.79924e+04 1.98532e+02 3.40360e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59029e+04 -2.01720e+03 -2.58873e+05 6.09542e+02 -1.44197e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54323e+04 -8.87647e+04 2.45278e+05 2.96705e+02 1.75595e+02 Constr. rmsd 2.95880e-06 DD step 8779999 vol min/aver 0.298 load imb.: force 12.7% pme mesh/force 1.088 Step Time 8780000 17560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40937e+03 2.44139e+04 1.78310e+04 1.73805e+02 3.30624e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59180e+04 -1.97073e+03 -2.59431e+05 6.16073e+02 -1.44733e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57418e+04 -8.89915e+04 2.45203e+05 2.98362e+02 6.10483e+01 Constr. rmsd 2.87510e-06 DD step 8780999 vol min/aver 0.314 load imb.: force 8.6% pme mesh/force 1.108 Step Time 8781000 17562.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46240e+03 2.44740e+04 1.79441e+04 1.92902e+02 3.28520e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59432e+04 -1.97443e+03 -2.58931e+05 5.97761e+02 -1.44006e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60865e+04 -8.79198e+04 2.45131e+05 3.00207e+02 -2.31295e+02 Constr. rmsd 3.14511e-06 DD step 8781999 vol min/aver 0.307 load imb.: force 11.1% pme mesh/force 1.067 Step Time 8782000 17564.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49196e+03 2.48797e+04 1.80045e+04 2.10790e+02 3.51230e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57710e+04 -2.06117e+03 -2.58617e+05 6.62120e+02 -1.43146e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54297e+04 -8.77161e+04 2.45328e+05 2.96691e+02 5.18043e+01 Constr. rmsd 3.01918e-06 DD step 8782999 vol min/aver 0.312 load imb.: force 8.0% pme mesh/force 1.131 Step Time 8783000 17566.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66903e+03 2.43938e+04 1.79312e+04 1.43952e+02 3.44176e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60072e+04 -1.90656e+03 -2.58369e+05 6.27992e+02 -1.43061e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54443e+04 -8.76165e+04 2.45347e+05 2.96770e+02 3.12584e+02 Constr. rmsd 3.01205e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8783999 vol min/aver 0.293! load imb.: force 18.0% pme mesh/force 0.927 Step Time 8784000 17568.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43607e+03 2.49429e+04 1.80029e+04 1.78767e+02 3.46618e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55939e+04 -2.21579e+03 -2.58368e+05 6.12201e+02 -1.43351e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57466e+04 -8.76047e+04 2.45315e+05 2.98388e+02 8.14130e+01 Constr. rmsd 2.92117e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8784999 vol min/aver 0.315! load imb.: force 24.1% pme mesh/force 1.070 Step Time 8785000 17570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38138e+03 2.43318e+04 1.81218e+04 1.60747e+02 3.38647e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56453e+04 -2.75843e+03 -2.57384e+05 6.09361e+02 -1.43506e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51434e+04 -8.83625e+04 2.45153e+05 2.95159e+02 -3.91230e+02 Constr. rmsd 2.97029e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8785999 vol min/aver 0.320! load imb.: force 12.9% pme mesh/force 1.054 Step Time 8786000 17572.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50047e+03 2.44040e+04 1.78662e+04 2.16473e+02 3.45587e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60254e+04 -2.42435e+03 -2.57828e+05 6.36450e+02 -1.43148e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53462e+04 -8.78018e+04 2.45272e+05 2.96245e+02 -1.28982e+02 Constr. rmsd 2.89278e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8786999 vol min/aver 0.316! load imb.: force 12.0% pme mesh/force 1.035 Step Time 8787000 17574.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56298e+03 2.42243e+04 1.77911e+04 2.06877e+02 3.36909e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60059e+04 -2.40876e+03 -2.57512e+05 6.58720e+02 -1.43102e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54226e+04 -8.76793e+04 2.45457e+05 2.96654e+02 -1.58770e+02 Constr. rmsd 2.93531e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8787999 vol min/aver 0.346! load imb.: force 15.3% pme mesh/force 1.033 Step Time 8788000 17576.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46656e+03 2.42686e+04 1.79888e+04 1.81881e+02 3.53790e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59685e+04 -2.34176e+03 -2.58718e+05 6.17684e+02 -1.44029e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47664e+04 -8.92630e+04 2.45637e+05 2.93141e+02 -6.45675e+01 Constr. rmsd 2.96268e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8788999 vol min/aver 0.324! load imb.: force 14.5% pme mesh/force 1.059 Step Time 8789000 17578.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50799e+03 2.44561e+04 1.79310e+04 1.77762e+02 3.43366e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58647e+04 -2.66110e+03 -2.58183e+05 5.85360e+02 -1.43887e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51915e+04 -8.86957e+04 2.45661e+05 2.95417e+02 1.31718e+02 Constr. rmsd 3.08205e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 8789999 vol min/aver 0.371! load imb.: force 23.2% pme mesh/force 1.068 Step Time 8790000 17580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53466e+03 2.45665e+04 1.79740e+04 1.48399e+02 3.44440e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59384e+04 -2.98656e+03 -2.57599e+05 6.38132e+02 -1.43341e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50274e+04 -8.83132e+04 2.45708e+05 2.94538e+02 6.98367e+01 Constr. rmsd 3.02473e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8790999 vol min/aver 0.327! load imb.: force 14.0% pme mesh/force 1.113 Step Time 8791000 17582.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43903e+03 2.43529e+04 1.80898e+04 1.88480e+02 3.56666e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60881e+04 -2.58421e+03 -2.58602e+05 6.41764e+02 -1.43819e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53632e+04 -8.84560e+04 2.45778e+05 2.96336e+02 2.04005e+02 Constr. rmsd 2.96941e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 8791999 vol min/aver 0.325! load imb.: force 10.0% pme mesh/force 1.124 Step Time 8792000 17584.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37716e+03 2.45142e+04 1.79282e+04 1.67980e+02 3.45140e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61919e+04 -1.77111e+03 -2.59027e+05 6.38184e+02 -1.43529e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46292e+04 -8.88999e+04 2.45768e+05 2.92407e+02 -2.00317e+02 Constr. rmsd 2.90988e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8792999 vol min/aver 0.320! load imb.: force 13.0% pme mesh/force 1.126 Step Time 8793000 17586.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36990e+03 2.46974e+04 1.80151e+04 1.84824e+02 3.46220e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60941e+04 -2.02497e+03 -2.59190e+05 6.48492e+02 -1.43743e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50622e+04 -8.86804e+04 2.45777e+05 2.94724e+02 -2.49032e+01 Constr. rmsd 2.95410e-06 DD step 8793999 vol min/aver 0.327 load imb.: force 11.2% pme mesh/force 1.161 Step Time 8794000 17588.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39222e+03 2.41802e+04 1.78016e+04 1.95445e+02 3.45063e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62156e+04 -1.81284e+03 -2.59324e+05 6.20935e+02 -1.44280e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57478e+04 -8.85323e+04 2.45699e+05 2.98394e+02 6.74841e+01 Constr. rmsd 3.03864e-06 DD step 8794999 vol min/aver 0.333 load imb.: force 9.5% pme mesh/force 1.094 Step Time 8795000 17590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55468e+03 2.44361e+04 1.77951e+04 1.76908e+02 3.38729e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62516e+04 -1.91808e+03 -2.59703e+05 6.39606e+02 -1.44380e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59610e+04 -8.84192e+04 2.45669e+05 2.99535e+02 -1.42013e+02 Constr. rmsd 3.05656e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 8795999 vol min/aver 0.324! load imb.: force 11.2% pme mesh/force 1.136 Step Time 8796000 17592.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.85144e+03 2.45427e+04 1.77830e+04 1.63008e+02 3.32427e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60620e+04 -2.26196e+03 -2.58965e+05 6.54242e+02 -1.43846e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63737e+04 -8.74722e+04 2.45700e+05 3.01744e+02 -5.07922e+02 Constr. rmsd 2.94517e-06 DD step 8796999 vol min/aver 0.309 load imb.: force 9.6% pme mesh/force 1.102 Step Time 8797000 17594.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50242e+03 2.42203e+04 1.79138e+04 1.96354e+02 3.52347e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64149e+04 -2.35276e+03 -2.58664e+05 5.79461e+02 -1.43666e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52452e+04 -8.84208e+04 2.45712e+05 2.95704e+02 2.19963e+02 Constr. rmsd 2.99198e-06 DD step 8797999 vol min/aver 0.327 load imb.: force 13.4% pme mesh/force 1.091 Step Time 8798000 17596.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68767e+03 2.45333e+04 1.79060e+04 1.84877e+02 3.51890e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61515e+04 -2.26929e+03 -2.59161e+05 6.17301e+02 -1.43830e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57848e+04 -8.80457e+04 2.46033e+05 2.98592e+02 1.38183e+02 Constr. rmsd 3.11293e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 8798999 vol min/aver 0.322! load imb.: force 13.3% pme mesh/force 1.120 Step Time 8799000 17598.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48174e+03 2.46273e+04 1.79058e+04 1.89055e+02 3.45893e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61088e+04 -2.19649e+03 -2.58764e+05 6.62695e+02 -1.43526e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58434e+04 -8.76829e+04 2.46013e+05 2.98906e+02 1.91257e+02 Constr. rmsd 3.07071e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 8799999 vol min/aver 0.337! load imb.: force 9.1% pme mesh/force 1.131 Step Time 8800000 17600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45621e+03 2.39427e+04 1.79535e+04 2.37323e+02 3.46977e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61798e+04 -2.30578e+03 -2.59544e+05 6.12914e+02 -1.44997e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56057e+04 -8.93914e+04 2.46205e+05 2.97634e+02 3.86711e+02 Constr. rmsd 3.15489e-06 DD step 8800999 vol min/aver 0.339 load imb.: force 12.3% pme mesh/force 1.122 Step Time 8801000 17602.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50838e+03 2.46727e+04 1.78537e+04 2.13022e+02 3.35573e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61215e+04 -2.53050e+03 -2.59054e+05 5.77853e+02 -1.44282e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55608e+04 -8.87213e+04 2.46199e+05 2.97393e+02 -4.84430e+02 Constr. rmsd 3.19310e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8801999 vol min/aver 0.341! load imb.: force 9.9% pme mesh/force 1.123 Step Time 8802000 17604.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54771e+03 2.45236e+04 1.80672e+04 2.09150e+02 3.41323e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63406e+04 -2.71628e+03 -2.58596e+05 6.18706e+02 -1.43593e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54251e+04 -8.81675e+04 2.46085e+05 2.96667e+02 -5.21800e+02 Constr. rmsd 3.05210e-06 DD step 8802999 vol min/aver 0.344 load imb.: force 9.2% pme mesh/force 1.080 Step Time 8803000 17606.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36162e+03 2.41733e+04 1.79175e+04 1.81338e+02 3.49084e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64105e+04 -3.20304e+03 -2.58952e+05 6.10375e+02 -1.45009e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49765e+04 -9.00327e+04 2.46148e+05 2.94266e+02 -3.65729e+02 Constr. rmsd 2.99005e-06 DD step 8803999 vol min/aver 0.335 load imb.: force 9.3% pme mesh/force 1.180 Step Time 8804000 17608.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40793e+03 2.40886e+04 1.78415e+04 2.42369e+02 3.58872e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62698e+04 -2.28113e+03 -2.59664e+05 6.34132e+02 -1.44872e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48195e+04 -9.00523e+04 2.46196e+05 2.93425e+02 1.59487e+02 Constr. rmsd 2.88385e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 8804999 vol min/aver 0.344! load imb.: force 9.2% pme mesh/force 1.125 Step Time 8805000 17610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55133e+03 2.40242e+04 1.79526e+04 1.73452e+02 3.40712e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63915e+04 -2.13468e+03 -2.59852e+05 6.49724e+02 -1.44837e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.38241e+04 -9.10127e+04 2.46279e+05 2.88097e+02 3.31528e+01 Constr. rmsd 2.95552e-06 DD step 8805999 vol min/aver 0.329 load imb.: force 9.3% pme mesh/force 1.110 Step Time 8806000 17612.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36901e+03 2.42194e+04 1.78903e+04 2.04449e+02 3.47165e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62706e+04 -3.09818e+03 -2.58434e+05 6.12110e+02 -1.44494e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45751e+04 -8.99191e+04 2.46265e+05 2.92117e+02 -2.23103e+02 Constr. rmsd 2.97439e-06 DD step 8806999 vol min/aver 0.333 load imb.: force 9.5% pme mesh/force 1.109 Step Time 8807000 17614.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33021e+03 2.41051e+04 1.80916e+04 1.72594e+02 3.38861e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60028e+04 -1.61625e+03 -2.59606e+05 5.94233e+02 -1.44537e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51198e+04 -8.94175e+04 2.46271e+05 2.95033e+02 -3.19852e+01 Constr. rmsd 2.90638e-06 DD step 8807999 vol min/aver 0.340 load imb.: force 8.4% pme mesh/force 1.155 Step Time 8808000 17616.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51141e+03 2.47287e+04 1.78836e+04 2.08361e+02 3.43935e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60479e+04 -2.52050e+03 -2.58285e+05 6.22926e+02 -1.43364e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50900e+04 -8.82736e+04 2.46232e+05 2.94874e+02 -6.44129e+01 Constr. rmsd 2.98957e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8808999 vol min/aver 0.334! load imb.: force 9.6% pme mesh/force 1.186 Step Time 8809000 17618.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56774e+03 2.41262e+04 1.80647e+04 1.70067e+02 3.42605e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58644e+04 -2.02221e+03 -2.59474e+05 6.11470e+02 -1.44665e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55153e+04 -8.91502e+04 2.46234e+05 2.97150e+02 2.12337e+02 Constr. rmsd 2.93902e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8809999 vol min/aver 0.334! load imb.: force 11.8% pme mesh/force 1.110 Step Time 8810000 17620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47765e+03 2.45957e+04 1.79126e+04 1.83395e+02 3.45159e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59640e+04 -1.80184e+03 -2.58815e+05 6.14809e+02 -1.43417e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53360e+04 -8.80810e+04 2.46270e+05 2.96190e+02 -5.45194e+01 Constr. rmsd 3.01976e-06 DD step 8810999 vol min/aver 0.327 load imb.: force 10.1% pme mesh/force 1.132 Step Time 8811000 17622.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39910e+03 2.40526e+04 1.80746e+04 1.81371e+02 3.52685e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60168e+04 -2.57101e+03 -2.58607e+05 6.26410e+02 -1.44300e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57261e+04 -8.85738e+04 2.46307e+05 2.98278e+02 -1.69502e+02 Constr. rmsd 3.03598e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8811999 vol min/aver 0.343! load imb.: force 9.6% pme mesh/force 1.102 Step Time 8812000 17624.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57887e+03 2.47162e+04 1.79717e+04 1.92707e+02 3.33038e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59490e+04 -2.47146e+03 -2.58386e+05 6.09820e+02 -1.43509e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50697e+04 -8.84390e+04 2.46278e+05 2.94764e+02 -1.43155e+02 Constr. rmsd 3.02603e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8812999 vol min/aver 0.322! load imb.: force 12.2% pme mesh/force 1.108 Step Time 8813000 17626.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44592e+03 2.42893e+04 1.76622e+04 1.75592e+02 3.46623e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62099e+04 -2.68237e+03 -2.58478e+05 5.98597e+02 -1.44313e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50844e+04 -8.92283e+04 2.46279e+05 2.94843e+02 -3.94606e+02 Constr. rmsd 3.09319e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8813999 vol min/aver 0.330! load imb.: force 14.6% pme mesh/force 1.087 Step Time 8814000 17628.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43880e+03 2.46126e+04 1.77210e+04 1.67207e+02 3.43163e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61389e+04 -2.72201e+03 -2.58796e+05 6.42249e+02 -1.44366e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47560e+04 -8.96098e+04 2.46293e+05 2.93085e+02 1.68138e+02 Constr. rmsd 2.98296e-06 DD step 8814999 vol min/aver 0.333 load imb.: force 10.8% pme mesh/force 1.068 Step Time 8815000 17630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34970e+03 2.42318e+04 1.77738e+04 1.80776e+02 3.46967e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60473e+04 -2.71667e+03 -2.58084e+05 6.08909e+02 -1.44138e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55333e+04 -8.86052e+04 2.46360e+05 2.97246e+02 8.25645e+01 Constr. rmsd 2.97500e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8815999 vol min/aver 0.345! load imb.: force 12.6% pme mesh/force 1.103 Step Time 8816000 17632.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47938e+03 2.42901e+04 1.79092e+04 1.82683e+02 3.39420e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61236e+04 -2.46946e+03 -2.57928e+05 6.11387e+02 -1.43407e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54064e+04 -8.80007e+04 2.46414e+05 2.96567e+02 1.11956e+02 Constr. rmsd 3.03209e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8816999 vol min/aver 0.340! load imb.: force 10.4% pme mesh/force 1.081 Step Time 8817000 17634.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56972e+03 2.44358e+04 1.77958e+04 1.98540e+02 3.43568e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61923e+04 -2.53833e+03 -2.58887e+05 6.39116e+02 -1.44158e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54712e+04 -8.86867e+04 2.46479e+05 2.96914e+02 -2.67477e+02 Constr. rmsd 3.00648e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8817999 vol min/aver 0.325! load imb.: force 13.7% pme mesh/force 1.032 Step Time 8818000 17636.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67402e+03 2.43792e+04 1.77835e+04 1.74019e+02 3.41865e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60626e+04 -2.06540e+03 -2.58769e+05 6.04389e+02 -1.43738e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56301e+04 -8.81076e+04 2.46529e+05 2.97764e+02 -2.82859e+02 Constr. rmsd 3.01128e-06 DD step 8818999 vol min/aver 0.340 load imb.: force 9.1% pme mesh/force 1.121 Step Time 8819000 17638.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41745e+03 2.42201e+04 1.80169e+04 1.96906e+02 3.45169e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60904e+04 -2.01771e+03 -2.59448e+05 6.29901e+02 -1.44442e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53128e+04 -8.91293e+04 2.46823e+05 2.96066e+02 2.30475e+02 Constr. rmsd 3.00621e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8819999 vol min/aver 0.333! load imb.: force 8.8% pme mesh/force 1.093 Step Time 8820000 17640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39779e+03 2.46981e+04 1.79541e+04 1.78834e+02 3.37868e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61528e+04 -2.94251e+03 -2.58312e+05 6.10666e+02 -1.43884e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50970e+04 -8.87866e+04 2.46851e+05 2.94911e+02 -3.38386e+02 Constr. rmsd 2.80510e-06 DD step 8820999 vol min/aver 0.333 load imb.: force 8.4% pme mesh/force 1.129 Step Time 8821000 17642.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41879e+03 2.41554e+04 1.79687e+04 1.91727e+02 3.45518e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61559e+04 -2.32112e+03 -2.59382e+05 5.57830e+02 -1.44800e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51151e+04 -8.96844e+04 2.46878e+05 2.95008e+02 1.96550e+02 Constr. rmsd 2.98483e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8821999 vol min/aver 0.337! load imb.: force 10.0% pme mesh/force 1.135 Step Time 8822000 17644.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47230e+03 2.42828e+04 1.79725e+04 2.04719e+02 3.52563e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58941e+04 -2.54596e+03 -2.58429e+05 5.88158e+02 -1.44035e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55768e+04 -8.84581e+04 2.46767e+05 2.97479e+02 1.36669e+02 Constr. rmsd 3.00936e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 8822999 vol min/aver 0.335! load imb.: force 13.2% pme mesh/force 1.045 Step Time 8823000 17646.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41075e+03 2.42991e+04 1.80039e+04 2.05386e+02 3.43647e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61433e+04 -1.57896e+03 -2.59790e+05 6.30854e+02 -1.44239e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56288e+04 -8.86104e+04 2.46854e+05 2.97757e+02 4.72194e+02 Constr. rmsd 3.10643e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 8823999 vol min/aver 0.329! load imb.: force 8.4% pme mesh/force 1.141 Step Time 8824000 17648.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48697e+03 2.45384e+04 1.77812e+04 2.13484e+02 3.34973e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59998e+04 -1.85934e+03 -2.59062e+05 6.33667e+02 -1.43918e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55476e+04 -8.83709e+04 2.46866e+05 2.97323e+02 1.05116e+02 Constr. rmsd 3.00995e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8824999 vol min/aver 0.308! load imb.: force 11.6% pme mesh/force 1.087 Step Time 8825000 17650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42545e+03 2.43823e+04 1.79844e+04 1.60317e+02 3.50080e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59450e+04 -2.66802e+03 -2.58219e+05 5.92833e+02 -1.43896e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50827e+04 -8.88131e+04 2.46894e+05 2.94834e+02 1.84680e+02 Constr. rmsd 3.09685e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 8825999 vol min/aver 0.318! load imb.: force 11.9% pme mesh/force 1.094 Step Time 8826000 17652.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45997e+03 2.44878e+04 1.79223e+04 1.76497e+02 3.43459e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59575e+04 -1.92767e+03 -2.58963e+05 6.37948e+02 -1.43814e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55351e+04 -8.82787e+04 2.46924e+05 2.97256e+02 3.26664e+02 Constr. rmsd 2.90919e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 8826999 vol min/aver 0.313! load imb.: force 9.5% pme mesh/force 1.098 Step Time 8827000 17654.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26357e+03 2.47487e+04 1.78831e+04 2.16462e+02 3.41964e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60300e+04 -2.55254e+03 -2.58468e+05 5.73660e+02 -1.43886e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56135e+04 -8.82724e+04 2.46962e+05 2.97675e+02 4.64213e+02 Constr. rmsd 3.04348e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 8827999 vol min/aver 0.313! load imb.: force 9.4% pme mesh/force 1.102 Step Time 8828000 17656.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52400e+03 2.48895e+04 1.79007e+04 1.85959e+02 3.47174e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58830e+04 -1.64578e+03 -2.59116e+05 6.74268e+02 -1.43233e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49765e+04 -8.82564e+04 2.47104e+05 2.94266e+02 6.00483e+02 Constr. rmsd 3.13284e-06 DD step 8828999 vol min/aver 0.315 load imb.: force 12.6% pme mesh/force 1.079 Step Time 8829000 17658.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36785e+03 2.47254e+04 1.79435e+04 2.03027e+02 3.43459e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59912e+04 -2.16601e+03 -2.58972e+05 6.19391e+02 -1.43853e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51484e+04 -8.87041e+04 2.46948e+05 2.95186e+02 -2.72393e+02 Constr. rmsd 3.00376e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8829999 vol min/aver 0.339! load imb.: force 8.9% pme mesh/force 1.114 Step Time 8830000 17660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36384e+03 2.44007e+04 1.81027e+04 1.84855e+02 3.38994e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59714e+04 -3.29531e+03 -2.57449e+05 6.60311e+02 -1.43671e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53492e+04 -8.83215e+04 2.46936e+05 2.96261e+02 -2.50097e+02 Constr. rmsd 3.08096e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 8830999 vol min/aver 0.342! load imb.: force 10.5% pme mesh/force 1.066 Step Time 8831000 17662.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39997e+03 2.47332e+04 1.80260e+04 2.09830e+02 3.40807e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58307e+04 -1.98368e+03 -2.58895e+05 6.56668e+02 -1.43614e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61831e+04 -8.74313e+04 2.46948e+05 3.00724e+02 -9.71743e+01 Constr. rmsd 2.97858e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 8831999 vol min/aver 0.309! load imb.: force 11.0% pme mesh/force 1.049 Step Time 8832000 17664.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41123e+03 2.46373e+04 1.80610e+04 2.02205e+02 3.32477e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56515e+04 -2.50510e+03 -2.58241e+05 6.22240e+02 -1.43836e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57545e+04 -8.80814e+04 2.46932e+05 2.98430e+02 -8.19171e+01 Constr. rmsd 3.12946e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8832999 vol min/aver 0.325! load imb.: force 10.3% pme mesh/force 1.079 Step Time 8833000 17666.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53427e+03 2.44750e+04 1.79117e+04 1.75523e+02 3.44151e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60706e+04 -2.44038e+03 -2.58478e+05 6.42886e+02 -1.43667e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64642e+04 -8.72023e+04 2.47078e+05 3.02229e+02 -2.82774e+02 Constr. rmsd 2.98989e-06 DD step 8833999 vol min/aver 0.332 load imb.: force 9.2% pme mesh/force 1.087 Step Time 8834000 17668.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40407e+03 2.45077e+04 1.78503e+04 2.35682e+02 3.45814e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59370e+04 -1.62526e+03 -2.58903e+05 6.30330e+02 -1.43505e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56298e+04 -8.78753e+04 2.47121e+05 2.97763e+02 2.07093e+02 Constr. rmsd 3.01418e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8834999 vol min/aver 0.344! load imb.: force 11.8% pme mesh/force 1.107 Step Time 8835000 17670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64823e+03 2.44403e+04 1.79600e+04 1.86395e+02 3.57121e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62090e+04 -1.83955e+03 -2.59201e+05 6.18963e+02 -1.43407e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53052e+04 -8.81014e+04 2.47231e+05 2.96025e+02 1.47030e+02 Constr. rmsd 2.85795e-06 DD step 8835999 vol min/aver 0.333 load imb.: force 9.7% pme mesh/force 1.133 Step Time 8836000 17672.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52004e+03 2.48275e+04 1.81858e+04 2.12883e+02 3.55196e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60692e+04 -2.62304e+03 -2.58028e+05 6.17852e+02 -1.42666e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55953e+04 -8.70704e+04 2.47266e+05 2.97578e+02 2.20046e+02 Constr. rmsd 2.94043e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8836999 vol min/aver 0.315! load imb.: force 9.0% pme mesh/force 1.121 Step Time 8837000 17674.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35605e+03 2.44291e+04 1.81211e+04 2.07657e+02 3.50513e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58935e+04 -2.53405e+03 -2.57931e+05 6.30078e+02 -1.43323e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52123e+04 -8.81104e+04 2.47264e+05 2.95528e+02 1.60431e+02 Constr. rmsd 3.03557e-06 DD step 8837999 vol min/aver 0.325 load imb.: force 13.7% pme mesh/force 1.103 Step Time 8838000 17676.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46318e+03 2.42865e+04 1.79438e+04 1.72249e+02 3.47746e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60672e+04 -1.74794e+03 -2.59637e+05 6.65944e+02 -1.44308e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45861e+04 -8.97222e+04 2.47306e+05 2.92176e+02 -7.65640e+01 Constr. rmsd 2.98419e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8838999 vol min/aver 0.325! load imb.: force 8.8% pme mesh/force 1.081 Step Time 8839000 17678.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50354e+03 2.39789e+04 1.82125e+04 1.89446e+02 3.53963e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59828e+04 -2.14903e+03 -2.58317e+05 6.18983e+02 -1.43440e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46151e+04 -8.88250e+04 2.47082e+05 2.92331e+02 -3.85437e+02 Constr. rmsd 3.02027e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 8839999 vol min/aver 0.332! load imb.: force 10.2% pme mesh/force 1.125 Step Time 8840000 17680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32841e+03 2.46145e+04 1.80207e+04 2.11996e+02 3.43291e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58372e+04 -2.29960e+03 -2.58739e+05 6.46701e+02 -1.43946e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52240e+04 -8.87217e+04 2.47328e+05 2.95591e+02 1.59100e+02 Constr. rmsd 2.98504e-06 DD step 8840999 vol min/aver 0.338 load imb.: force 8.3% pme mesh/force 1.146 Step Time 8841000 17682.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44594e+03 2.39689e+04 1.78953e+04 1.54147e+02 3.57441e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62163e+04 -2.16700e+03 -2.58933e+05 6.25594e+02 -1.44219e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51523e+04 -8.90671e+04 2.47378e+05 2.95207e+02 3.24338e+02 Constr. rmsd 3.02627e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8841999 vol min/aver 0.321! load imb.: force 12.4% pme mesh/force 1.113 Step Time 8842000 17684.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53110e+03 2.42138e+04 1.79233e+04 2.09920e+02 3.44023e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63182e+04 -2.74926e+03 -2.58823e+05 6.20404e+02 -1.44315e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48521e+04 -8.94631e+04 2.47483e+05 2.93600e+02 1.43772e+02 Constr. rmsd 3.02243e-06 DD step 8842999 vol min/aver 0.328 load imb.: force 10.2% pme mesh/force 1.137 Step Time 8843000 17686.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51558e+03 2.46462e+04 1.82621e+04 1.71878e+02 3.44761e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58744e+04 -2.16221e+03 -2.58804e+05 6.15568e+02 -1.43433e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64494e+04 -8.69839e+04 2.47436e+05 3.02150e+02 -2.82504e+02 Constr. rmsd 2.91411e-06 DD step 8843999 vol min/aver 0.317 load imb.: force 12.3% pme mesh/force 1.130 Step Time 8844000 17688.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55178e+03 2.43325e+04 1.83045e+04 1.83814e+02 3.42651e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62369e+04 -1.70292e+03 -2.59144e+05 5.98185e+02 -1.43213e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55211e+04 -8.76917e+04 2.47441e+05 2.97181e+02 2.03216e+02 Constr. rmsd 2.99522e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 8844999 vol min/aver 0.316! load imb.: force 8.8% pme mesh/force 1.134 Step Time 8845000 17690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52861e+03 2.46728e+04 1.82603e+04 1.78043e+02 3.51145e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61455e+04 -2.06858e+03 -2.58148e+05 5.96146e+02 -1.42323e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54221e+04 -8.69014e+04 2.47489e+05 2.96651e+02 3.18147e+01 Constr. rmsd 3.07704e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8845999 vol min/aver 0.326! load imb.: force 10.5% pme mesh/force 1.102 Step Time 8846000 17692.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53059e+03 2.40478e+04 1.82094e+04 1.81052e+02 3.42550e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62574e+04 -2.76094e+03 -2.58151e+05 6.03627e+02 -1.43657e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61178e+04 -8.75388e+04 2.47586e+05 3.00375e+02 8.56104e+01 Constr. rmsd 3.07081e-06 DD step 8846999 vol min/aver 0.325 load imb.: force 12.2% pme mesh/force 1.091 Step Time 8847000 17694.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40914e+03 2.46072e+04 1.81195e+04 1.93379e+02 3.53283e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60719e+04 -2.21993e+03 -2.58095e+05 6.33238e+02 -1.42748e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55283e+04 -8.72197e+04 2.47596e+05 2.97220e+02 6.64057e+02 Constr. rmsd 3.01996e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 8847999 vol min/aver 0.324! load imb.: force 11.5% pme mesh/force 1.171 Step Time 8848000 17696.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49009e+03 2.44179e+04 1.80415e+04 1.62304e+02 3.45851e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63482e+04 -2.94096e+03 -2.58018e+05 6.07471e+02 -1.43433e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54826e+04 -8.79509e+04 2.47617e+05 2.96974e+02 1.05228e+02 Constr. rmsd 2.98098e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8848999 vol min/aver 0.320! load imb.: force 12.9% pme mesh/force 1.113 Step Time 8849000 17698.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47756e+03 2.45496e+04 1.81029e+04 1.98127e+02 3.40311e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59475e+04 -2.13322e+03 -2.58437e+05 5.93489e+02 -1.43298e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52728e+04 -8.80250e+04 2.47721e+05 2.95852e+02 -2.39097e+02 Constr. rmsd 3.10085e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8849999 vol min/aver 0.324! load imb.: force 10.2% pme mesh/force 1.145 Step Time 8850000 17700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52903e+03 2.38843e+04 1.80344e+04 1.96247e+02 3.49085e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62797e+04 -2.26725e+03 -2.58459e+05 6.00059e+02 -1.43712e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54178e+04 -8.82939e+04 2.47724e+05 2.96628e+02 -1.96636e+01 Constr. rmsd 3.06405e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8850999 vol min/aver 0.327! load imb.: force 10.5% pme mesh/force 1.105 Step Time 8851000 17702.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34171e+03 2.38322e+04 1.81522e+04 1.51632e+02 3.38501e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61713e+04 -2.08438e+03 -2.58846e+05 6.29388e+02 -1.44266e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50674e+04 -8.91990e+04 2.47760e+05 2.94753e+02 -3.53023e+02 Constr. rmsd 3.03678e-06 DD step 8851999 vol min/aver 0.336 load imb.: force 9.4% pme mesh/force 1.113 Step Time 8852000 17704.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53622e+03 2.42113e+04 1.80559e+04 2.01569e+02 3.33301e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60248e+04 -1.97427e+03 -2.59565e+05 6.48750e+02 -1.44528e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53768e+04 -8.91514e+04 2.48010e+05 2.96409e+02 -2.13552e+02 Constr. rmsd 3.02573e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8852999 vol min/aver 0.313! load imb.: force 10.7% pme mesh/force 1.107 Step Time 8853000 17706.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44092e+03 2.41971e+04 1.79648e+04 1.94836e+02 3.44766e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63378e+04 -2.20843e+03 -2.59655e+05 5.93985e+02 -1.44687e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60107e+04 -8.86759e+04 2.48055e+05 2.99801e+02 3.27310e+00 Constr. rmsd 3.10129e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8853999 vol min/aver 0.325! load imb.: force 13.7% pme mesh/force 1.128 Step Time 8854000 17708.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52398e+03 2.44214e+04 1.80067e+04 1.89729e+02 3.47320e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60447e+04 -2.06429e+03 -2.59387e+05 6.38214e+02 -1.44154e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57867e+04 -8.83669e+04 2.47913e+05 2.98602e+02 3.78781e+02 Constr. rmsd 3.02949e-06 DD step 8854999 vol min/aver 0.317 load imb.: force 8.8% pme mesh/force 1.144 Step Time 8855000 17710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61688e+03 2.43394e+04 1.81389e+04 1.74725e+02 3.41634e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62572e+04 -2.63470e+03 -2.59027e+05 6.09853e+02 -1.44109e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60510e+04 -8.80577e+04 2.48004e+05 3.00017e+02 -4.01330e+02 Constr. rmsd 3.01836e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8855999 vol min/aver 0.323! load imb.: force 11.4% pme mesh/force 1.114 Step Time 8856000 17712.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62217e+03 2.39814e+04 1.80499e+04 2.28554e+02 3.47600e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63025e+04 -2.32755e+03 -2.59326e+05 5.78428e+02 -1.44414e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48836e+04 -8.95307e+04 2.48104e+05 2.93769e+02 -2.93900e+02 Constr. rmsd 2.86731e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8856999 vol min/aver 0.324! load imb.: force 9.2% pme mesh/force 1.072 Step Time 8857000 17714.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48423e+03 2.43903e+04 1.80944e+04 2.06466e+02 3.39056e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61449e+04 -2.36529e+03 -2.58832e+05 6.12170e+02 -1.43874e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46933e+04 -8.91807e+04 2.48206e+05 2.92750e+02 -5.76273e+02 Constr. rmsd 2.99391e-06 DD step 8857999 vol min/aver 0.308 load imb.: force 11.1% pme mesh/force 1.131 Step Time 8858000 17716.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62103e+03 2.46742e+04 1.81824e+04 2.40399e+02 3.43622e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60005e+04 -1.68488e+03 -2.59413e+05 6.24440e+02 -1.43318e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52575e+04 -8.80610e+04 2.48251e+05 2.95770e+02 1.70309e+02 Constr. rmsd 3.04214e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 8858999 vol min/aver 0.324! load imb.: force 8.0% pme mesh/force 1.118 Step Time 8859000 17718.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66090e+03 2.42886e+04 1.80665e+04 2.25511e+02 3.50362e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64917e+04 -1.80716e+03 -2.59610e+05 5.79209e+02 -1.43602e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52901e+04 -8.83115e+04 2.48108e+05 2.95944e+02 5.06068e+01 Constr. rmsd 3.00950e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8859999 vol min/aver 0.328! load imb.: force 9.9% pme mesh/force 1.069 Step Time 8860000 17720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47112e+03 2.44679e+04 1.82917e+04 2.28679e+02 3.36787e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57949e+04 -1.99279e+03 -2.59312e+05 6.27306e+02 -1.44056e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58639e+04 -8.81916e+04 2.48154e+05 2.99016e+02 -3.09826e+02 Constr. rmsd 3.08011e-06 DD step 8860999 vol min/aver 0.348 load imb.: force 8.2% pme mesh/force 1.078 Step Time 8861000 17722.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47852e+03 2.45566e+04 1.81743e+04 2.01878e+02 3.51746e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59553e+04 -1.93614e+03 -2.58623e+05 6.67433e+02 -1.43007e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48483e+04 -8.81591e+04 2.48236e+05 2.93580e+02 4.89106e+02 Constr. rmsd 3.04814e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 8861999 vol min/aver 0.319! load imb.: force 10.4% pme mesh/force 1.069 Step Time 8862000 17724.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58979e+03 2.42723e+04 1.83332e+04 1.72222e+02 3.45275e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61484e+04 -1.99655e+03 -2.58782e+05 6.57185e+02 -1.43152e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53722e+04 -8.77801e+04 2.48217e+05 2.96384e+02 -2.62605e+02 Constr. rmsd 2.99607e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 8862999 vol min/aver 0.316! load imb.: force 11.0% pme mesh/force 1.058 Step Time 8863000 17726.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58376e+03 2.41938e+04 1.81245e+04 2.01073e+02 3.54468e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61864e+04 -2.43064e+03 -2.58686e+05 6.36123e+02 -1.43647e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59984e+04 -8.76483e+04 2.48236e+05 2.99736e+02 3.47958e+01 Constr. rmsd 3.10491e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8863999 vol min/aver 0.323! load imb.: force 13.5% pme mesh/force 1.069 Step Time 8864000 17728.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38888e+03 2.42014e+04 1.81137e+04 1.65666e+02 3.35937e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59945e+04 -2.09997e+03 -2.58734e+05 6.28571e+02 -1.43982e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49574e+04 -8.90247e+04 2.48309e+05 2.94163e+02 -1.58423e+01 Constr. rmsd 2.95347e-06 DD step 8864999 vol min/aver 0.317 load imb.: force 10.0% pme mesh/force 1.068 Step Time 8865000 17730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49267e+03 2.45053e+04 1.81776e+04 1.91277e+02 3.32723e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59749e+04 -2.12302e+03 -2.58797e+05 5.79780e+02 -1.43671e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54508e+04 -8.82202e+04 2.48507e+05 2.96804e+02 2.47320e+02 Constr. rmsd 3.08791e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8865999 vol min/aver 0.324! load imb.: force 10.6% pme mesh/force 1.087 Step Time 8866000 17732.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45761e+03 2.48121e+04 1.82275e+04 1.68737e+02 3.30562e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58574e+04 -2.22463e+03 -2.59091e+05 6.67518e+02 -1.43819e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57545e+04 -8.80646e+04 2.48525e+05 2.98430e+02 -3.05690e+02 Constr. rmsd 2.85420e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8866999 vol min/aver 0.313! load imb.: force 8.6% pme mesh/force 1.093 Step Time 8867000 17734.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69412e+03 2.46231e+04 1.80953e+04 1.83818e+02 3.43391e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58965e+04 -2.85900e+03 -2.57677e+05 6.33791e+02 -1.42976e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55244e+04 -8.74512e+04 2.48514e+05 2.97199e+02 -1.74667e+02 Constr. rmsd 3.00971e-06 DD step 8867999 vol min/aver 0.299 load imb.: force 14.4% pme mesh/force 1.074 Step Time 8868000 17736.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41663e+03 2.46062e+04 1.82406e+04 2.09893e+02 3.53093e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57918e+04 -3.56697e+03 -2.57504e+05 6.47182e+02 -1.43628e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53887e+04 -8.82392e+04 2.48447e+05 2.96472e+02 -1.10817e+02 Constr. rmsd 2.97084e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8868999 vol min/aver 0.307! load imb.: force 11.8% pme mesh/force 1.079 Step Time 8869000 17738.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57484e+03 2.44534e+04 1.82497e+04 1.64387e+02 3.46696e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57944e+04 -2.60919e+03 -2.58559e+05 6.74351e+02 -1.43790e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57920e+04 -8.79983e+04 2.48595e+05 2.98631e+02 3.29450e+02 Constr. rmsd 3.00822e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8869999 vol min/aver 0.322! load imb.: force 11.5% pme mesh/force 1.123 Step Time 8870000 17740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48930e+03 2.46550e+04 1.82283e+04 1.72390e+02 3.49729e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60058e+04 -2.64741e+03 -2.58314e+05 6.32325e+02 -1.43281e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56036e+04 -8.76776e+04 2.48620e+05 2.97622e+02 2.60600e+01 Constr. rmsd 2.99027e-06 DD step 8870999 vol min/aver 0.319 load imb.: force 11.4% pme mesh/force 1.099 Step Time 8871000 17742.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49018e+03 2.41999e+04 1.82581e+04 1.54546e+02 3.42334e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60111e+04 -2.60030e+03 -2.57683e+05 6.36527e+02 -1.43110e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57548e+04 -8.73550e+04 2.48761e+05 2.98432e+02 7.48329e+01 Constr. rmsd 2.95198e-06 DD step 8871999 vol min/aver 0.337 load imb.: force 12.0% pme mesh/force 1.106 Step Time 8872000 17744.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60946e+03 2.44021e+04 1.83089e+04 2.02409e+02 3.43463e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60489e+04 -1.84524e+03 -2.58551e+05 6.39134e+02 -1.42751e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60798e+04 -8.66708e+04 2.48806e+05 3.00171e+02 1.40020e+02 Constr. rmsd 3.11584e-06 DD step 8872999 vol min/aver 0.334 load imb.: force 10.7% pme mesh/force 1.138 Step Time 8873000 17746.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54488e+03 2.42207e+04 1.80639e+04 2.22396e+02 3.44414e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58827e+04 -2.38116e+03 -2.59282e+05 6.23812e+02 -1.44660e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49479e+04 -8.97124e+04 2.48821e+05 2.94113e+02 -1.53751e+02 Constr. rmsd 3.02529e-06 DD step 8873999 vol min/aver 0.319 load imb.: force 10.2% pme mesh/force 1.068 Step Time 8874000 17748.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64923e+03 2.39051e+04 1.80952e+04 1.70491e+02 3.46408e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58672e+04 -2.66167e+03 -2.58434e+05 6.46768e+02 -1.44298e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53018e+04 -8.89958e+04 2.48829e+05 2.96007e+02 -2.20932e+02 Constr. rmsd 2.97646e-06 DD step 8874999 vol min/aver 0.330 load imb.: force 10.1% pme mesh/force 1.068 Step Time 8875000 17750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55576e+03 2.46955e+04 1.81562e+04 1.75999e+02 3.49683e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60920e+04 -2.59089e+03 -2.57842e+05 6.45678e+02 -1.42615e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56388e+04 -8.69758e+04 2.48826e+05 2.97811e+02 1.30785e+02 Constr. rmsd 3.04583e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8875999 vol min/aver 0.335! load imb.: force 9.1% pme mesh/force 1.120 Step Time 8876000 17752.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45968e+03 2.42209e+04 1.80489e+04 1.54845e+02 3.35938e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58591e+04 -2.17972e+03 -2.58622e+05 6.57960e+02 -1.44041e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61829e+04 -8.78584e+04 2.48719e+05 3.00723e+02 -1.40838e+02 Constr. rmsd 3.11162e-06 DD step 8876999 vol min/aver 0.330 load imb.: force 10.1% pme mesh/force 1.128 Step Time 8877000 17754.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51145e+03 2.45258e+04 1.79149e+04 2.10294e+02 3.32145e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56671e+04 -2.23333e+03 -2.58804e+05 6.31679e+02 -1.44255e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54494e+04 -8.88051e+04 2.48715e+05 2.96797e+02 3.16980e+02 Constr. rmsd 3.03445e-06 DD step 8877999 vol min/aver 0.320 load imb.: force 9.9% pme mesh/force 1.163 Step Time 8878000 17756.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55106e+03 2.46705e+04 1.80939e+04 1.95575e+02 3.43520e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57982e+04 -2.99660e+03 -2.57403e+05 6.62606e+02 -1.42993e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54834e+04 -8.75094e+04 2.48793e+05 2.96979e+02 -7.92757e+01 Constr. rmsd 2.99420e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8878999 vol min/aver 0.317! load imb.: force 9.0% pme mesh/force 1.112 Step Time 8879000 17758.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41001e+03 2.40569e+04 1.80127e+04 2.17635e+02 3.52472e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59090e+04 -2.69687e+03 -2.57813e+05 6.38612e+02 -1.43741e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53401e+04 -8.84006e+04 2.48804e+05 2.96212e+02 5.50959e+01 Constr. rmsd 2.98288e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8879999 vol min/aver 0.328! load imb.: force 9.5% pme mesh/force 1.127 Step Time 8880000 17760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48052e+03 2.44852e+04 1.80199e+04 2.02749e+02 3.47134e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59061e+04 -1.88136e+03 -2.58815e+05 6.51280e+02 -1.43479e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53860e+04 -8.80932e+04 2.48800e+05 2.96458e+02 1.85864e+02 Constr. rmsd 3.04025e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8880999 vol min/aver 0.333! load imb.: force 9.7% pme mesh/force 1.109 Step Time 8881000 17762.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47369e+03 2.41267e+04 1.81022e+04 2.33271e+02 3.42352e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58912e+04 -2.62079e+03 -2.57754e+05 6.25887e+02 -1.43498e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56730e+04 -8.78254e+04 2.48886e+05 2.97994e+02 -7.28235e+01 Constr. rmsd 2.99388e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8881999 vol min/aver 0.310! load imb.: force 10.9% pme mesh/force 1.113 Step Time 8882000 17764.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60781e+03 2.42048e+04 1.82323e+04 1.87333e+02 3.48060e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57089e+04 -2.65520e+03 -2.57779e+05 6.35072e+02 -1.43377e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57374e+04 -8.76401e+04 2.48886e+05 2.98338e+02 -1.05891e+02 Constr. rmsd 3.09142e-06 DD step 8882999 vol min/aver 0.328 load imb.: force 9.6% pme mesh/force 1.119 Step Time 8883000 17766.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48037e+03 2.44004e+04 1.81265e+04 2.11260e+02 3.47791e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58666e+04 -2.15996e+03 -2.59468e+05 6.42282e+02 -1.44423e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56825e+04 -8.87405e+04 2.49034e+05 2.98045e+02 -1.18139e+02 Constr. rmsd 2.93248e-06 DD step 8883999 vol min/aver 0.317 load imb.: force 10.0% pme mesh/force 1.096 Step Time 8884000 17768.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34280e+03 2.46991e+04 1.80795e+04 2.32203e+02 3.44925e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58096e+04 -2.66767e+03 -2.58384e+05 6.14669e+02 -1.43824e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52760e+04 -8.85481e+04 2.49282e+05 2.95869e+02 2.19773e+02 Constr. rmsd 2.99794e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8884999 vol min/aver 0.313! load imb.: force 14.5% pme mesh/force 1.108 Step Time 8885000 17770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48964e+03 2.47624e+04 1.82016e+04 1.82490e+02 3.37240e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59477e+04 -2.25708e+03 -2.57843e+05 6.29377e+02 -1.42515e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58278e+04 -8.66871e+04 2.49244e+05 2.98822e+02 -1.57139e+02 Constr. rmsd 3.01526e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8885999 vol min/aver 0.315! load imb.: force 20.6% pme mesh/force 1.011 Step Time 8886000 17772.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52968e+03 2.47106e+04 1.81036e+04 2.34326e+02 3.40130e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59303e+04 -2.88759e+03 -2.57931e+05 6.03621e+02 -1.43305e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.65107e+04 -8.67946e+04 2.49256e+05 3.02478e+02 1.88826e+02 Constr. rmsd 2.95677e-06 DD step 8886999 vol min/aver 0.333 load imb.: force 12.6% pme mesh/force 1.098 Step Time 8887000 17774.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65840e+03 2.44938e+04 1.80052e+04 2.37096e+02 3.41732e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60505e+04 -2.58423e+03 -2.57771e+05 6.17626e+02 -1.42876e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56649e+04 -8.72107e+04 2.49270e+05 2.97951e+02 -2.50463e+01 Constr. rmsd 2.95281e-06 DD step 8887999 vol min/aver 0.345 load imb.: force 16.2% pme mesh/force 1.094 Step Time 8888000 17776.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39062e+03 2.43701e+04 1.79846e+04 1.86434e+02 3.48954e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62563e+04 -2.22095e+03 -2.59020e+05 6.35737e+02 -1.43928e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55395e+04 -8.83882e+04 2.49203e+05 2.97279e+02 4.71742e+02 Constr. rmsd 3.01892e-06 DD step 8888999 vol min/aver 0.321 load imb.: force 22.4% pme mesh/force 1.001 Step Time 8889000 17778.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63316e+03 2.46559e+04 1.80803e+04 1.63058e+02 3.35702e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61635e+04 -2.53618e+03 -2.58009e+05 6.11263e+02 -1.42881e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53796e+04 -8.75014e+04 2.49269e+05 2.96423e+02 -2.58647e+02 Constr. rmsd 3.11934e-06 DD step 8889999 vol min/aver 0.323 load imb.: force 21.0% pme mesh/force 1.011 Step Time 8890000 17780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50862e+03 2.47242e+04 1.80837e+04 1.58891e+02 3.31336e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59929e+04 -3.18873e+03 -2.58262e+05 6.00294e+02 -1.44069e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53897e+04 -8.86795e+04 2.49315e+05 2.96478e+02 -4.55217e+02 Constr. rmsd 2.99632e-06 DD step 8890999 vol min/aver 0.338 load imb.: force 10.8% pme mesh/force 1.158 Step Time 8891000 17782.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55717e+03 2.46098e+04 1.78567e+04 2.26053e+02 3.38190e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60477e+04 -2.33651e+03 -2.58269e+05 6.39567e+02 -1.43287e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49872e+04 -8.82995e+04 2.49296e+05 2.94323e+02 -2.29593e+02 Constr. rmsd 3.02831e-06 DD step 8891999 vol min/aver 0.352 load imb.: force 24.6% pme mesh/force 0.968 Step Time 8892000 17784.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56087e+03 2.40301e+04 1.79146e+04 1.76137e+02 3.49502e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64938e+04 -2.21188e+03 -2.59037e+05 6.06671e+02 -1.43972e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54978e+04 -8.84742e+04 2.49401e+05 2.97056e+02 5.09709e+02 Constr. rmsd 2.99208e-06 DD step 8892999 vol min/aver 0.348 load imb.: force 17.8% pme mesh/force 1.072 Step Time 8893000 17786.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43145e+03 2.44184e+04 1.80601e+04 1.99523e+02 3.40950e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61037e+04 -3.00504e+03 -2.57783e+05 6.15877e+02 -1.43550e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56880e+04 -8.78620e+04 2.49269e+05 2.98074e+02 -4.90190e+02 Constr. rmsd 3.11753e-06 DD step 8893999 vol min/aver 0.354 load imb.: force 21.2% pme mesh/force 1.084 Step Time 8894000 17788.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41366e+03 2.38630e+04 1.78623e+04 1.72724e+02 3.34251e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62809e+04 -2.28579e+03 -2.58748e+05 6.71283e+02 -1.44427e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53270e+04 -8.91003e+04 2.49325e+05 2.96142e+02 -2.43221e+01 Constr. rmsd 3.13918e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8894999 vol min/aver 0.308! load imb.: force 27.6% pme mesh/force 1.004 Step Time 8895000 17790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51282e+03 2.47058e+04 1.79659e+04 1.92218e+02 3.50366e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61929e+04 -2.86627e+03 -2.57899e+05 6.06233e+02 -1.43085e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55797e+04 -8.75056e+04 2.49263e+05 2.97495e+02 -3.17268e+02 Constr. rmsd 3.06615e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8895999 vol min/aver 0.318! load imb.: force 21.4% pme mesh/force 1.039 Step Time 8896000 17792.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40772e+03 2.47516e+04 1.78400e+04 1.98049e+02 3.42684e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62890e+04 -2.78889e+03 -2.57802e+05 6.19026e+02 -1.43059e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51960e+04 -8.78629e+04 2.49199e+05 2.95441e+02 -1.10944e+02 Constr. rmsd 3.03979e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8896999 vol min/aver 0.322! load imb.: force 17.0% pme mesh/force 1.063 Step Time 8897000 17794.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55600e+03 2.43873e+04 1.80290e+04 1.76645e+02 3.37004e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60973e+04 -2.42420e+03 -2.58450e+05 6.28006e+02 -1.43630e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55206e+04 -8.81097e+04 2.49254e+05 2.97178e+02 -1.98385e+02 Constr. rmsd 2.96958e-06 DD step 8897999 vol min/aver 0.305 load imb.: force 10.6% pme mesh/force 1.126 Step Time 8898000 17796.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37881e+03 2.40467e+04 1.80505e+04 1.97895e+02 3.45968e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63534e+04 -2.33727e+03 -2.58755e+05 6.27157e+02 -1.43978e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54430e+04 -8.85353e+04 2.49481e+05 2.96763e+02 -1.19103e+02 Constr. rmsd 2.96596e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8898999 vol min/aver 0.308! load imb.: force 12.8% pme mesh/force 0.986 Step Time 8899000 17798.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42096e+03 2.43773e+04 1.78478e+04 1.88854e+02 3.37998e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63803e+04 -2.44052e+03 -2.58594e+05 6.06829e+02 -1.43832e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48330e+04 -8.89991e+04 2.49818e+05 2.93498e+02 5.77850e+01 Constr. rmsd 2.91128e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8899999 vol min/aver 0.286! load imb.: force 15.3% pme mesh/force 1.045 Step Time 8900000 17800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49531e+03 2.41797e+04 1.79213e+04 1.73311e+02 3.51839e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62559e+04 -1.01474e+03 -2.61043e+05 6.01953e+02 -1.44912e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54328e+04 -8.94790e+04 2.49862e+05 2.96708e+02 6.53227e+02 Constr. rmsd 2.97344e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8900999 vol min/aver 0.317! load imb.: force 12.6% pme mesh/force 1.087 Step Time 8901000 17802.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50513e+03 2.41072e+04 1.78738e+04 1.93130e+02 3.38904e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60827e+04 -2.55932e+03 -2.58780e+05 6.15585e+02 -1.44572e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47223e+04 -8.98499e+04 2.49978e+05 2.92905e+02 1.43695e+02 Constr. rmsd 2.89452e-06 DD step 8901999 vol min/aver 0.310 load imb.: force 10.7% pme mesh/force 1.007 Step Time 8902000 17804.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45203e+03 2.40730e+04 1.78801e+04 1.83050e+02 3.60417e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64282e+04 -2.73962e+03 -2.58400e+05 5.83424e+02 -1.43935e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62439e+04 -8.76914e+04 2.49885e+05 3.01050e+02 6.46774e+02 Constr. rmsd 3.24047e-06 DD step 8902999 vol min/aver 0.316 load imb.: force 13.3% pme mesh/force 1.088 Step Time 8903000 17806.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47629e+03 2.45658e+04 1.79079e+04 1.62091e+02 3.33798e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61912e+04 -2.49242e+03 -2.58852e+05 5.82629e+02 -1.44121e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53102e+04 -8.88105e+04 2.49946e+05 2.96052e+02 -3.02158e+02 Constr. rmsd 2.98432e-06 DD step 8903999 vol min/aver 0.309 load imb.: force 14.6% pme mesh/force 1.114 Step Time 8904000 17808.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55639e+03 2.41840e+04 1.78666e+04 1.62298e+02 3.36149e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58660e+04 -2.24701e+03 -2.59037e+05 6.20366e+02 -1.44667e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50198e+04 -8.96470e+04 2.50094e+05 2.94497e+02 2.08234e+02 Constr. rmsd 3.07690e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8904999 vol min/aver 0.337! load imb.: force 18.0% pme mesh/force 1.035 Step Time 8905000 17810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52158e+03 2.40945e+04 1.77854e+04 2.12176e+02 3.45259e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60462e+04 -2.41766e+03 -2.59296e+05 6.49504e+02 -1.44951e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55488e+04 -8.94025e+04 2.50046e+05 2.97329e+02 1.91992e+02 Constr. rmsd 2.88332e-06 DD step 8905999 vol min/aver 0.311 load imb.: force 14.6% pme mesh/force 1.066 Step Time 8906000 17812.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57024e+03 2.45132e+04 1.77600e+04 1.89929e+02 3.45616e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60549e+04 -2.29045e+03 -2.59055e+05 5.94768e+02 -1.44206e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51445e+04 -8.90616e+04 2.49948e+05 2.95165e+02 3.55023e+02 Constr. rmsd 2.99592e-06 DD step 8906999 vol min/aver 0.327 load imb.: force 13.5% pme mesh/force 1.070 Step Time 8907000 17814.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60354e+03 2.45673e+04 1.78530e+04 1.99839e+02 3.24773e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60691e+04 -2.55015e+03 -2.58458e+05 6.08336e+02 -1.43860e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56548e+04 -8.82049e+04 2.49954e+05 2.97896e+02 -1.49594e+02 Constr. rmsd 3.04172e-06 DD step 8907999 vol min/aver 0.354 load imb.: force 13.7% pme mesh/force 1.060 Step Time 8908000 17816.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70205e+03 2.43871e+04 1.80306e+04 1.94881e+02 3.38729e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61076e+04 -1.95238e+03 -2.59040e+05 6.13253e+02 -1.43570e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59122e+04 -8.76575e+04 2.50088e+05 2.99274e+02 6.63612e+02 Constr. rmsd 3.16495e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 8908999 vol min/aver 0.327! load imb.: force 18.7% pme mesh/force 1.011 Step Time 8909000 17818.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63377e+03 2.43673e+04 1.78799e+04 2.02818e+02 3.28133e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62434e+04 -1.97016e+03 -2.59446e+05 5.90059e+02 -1.44218e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57827e+04 -8.84351e+04 2.50018e+05 2.98581e+02 5.31869e+01 Constr. rmsd 3.05402e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 8909999 vol min/aver 0.323! load imb.: force 11.7% pme mesh/force 1.073 Step Time 8910000 17820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55424e+03 2.43732e+04 1.79155e+04 1.73434e+02 3.42627e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64106e+04 -1.99947e+03 -2.59181e+05 6.48157e+02 -1.43679e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56478e+04 -8.80311e+04 2.50002e+05 2.97859e+02 5.94215e+01 Constr. rmsd 2.97550e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 8910999 vol min/aver 0.320! load imb.: force 12.6% pme mesh/force 1.055 Step Time 8911000 17822.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47105e+03 2.45876e+04 1.77704e+04 2.04571e+02 3.41993e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60878e+04 -2.42052e+03 -2.58677e+05 6.28814e+02 -1.43927e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53679e+04 -8.85594e+04 2.50153e+05 2.96361e+02 -2.67583e+02 Constr. rmsd 2.97270e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 8911999 vol min/aver 0.318! load imb.: force 9.5% pme mesh/force 1.091 Step Time 8912000 17824.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41176e+03 2.43449e+04 1.78442e+04 1.71221e+02 3.48877e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62571e+04 -2.76882e+03 -2.58467e+05 6.11684e+02 -1.44106e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56273e+04 -8.84787e+04 2.50212e+05 2.97750e+02 1.60907e+02 Constr. rmsd 2.99039e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 8912999 vol min/aver 0.336! load imb.: force 13.5% pme mesh/force 1.075 Step Time 8913000 17826.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42068e+03 2.43151e+04 1.79349e+04 1.82087e+02 3.37300e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60241e+04 -2.12790e+03 -2.59549e+05 5.99316e+02 -1.44828e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45806e+04 -9.02469e+04 2.50171e+05 2.92147e+02 4.17387e+01 Constr. rmsd 2.85144e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 8913999 vol min/aver 0.323! load imb.: force 24.8% pme mesh/force 1.003 Step Time 8914000 17828.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54110e+03 2.38417e+04 1.77982e+04 1.88354e+02 3.38758e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61229e+04 -1.97395e+03 -2.59948e+05 5.73621e+02 -1.45469e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48399e+04 -9.06286e+04 2.50127e+05 2.93535e+02 -1.91693e+02 Constr. rmsd 2.95487e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 8914999 vol min/aver 0.358! load imb.: force 10.8% pme mesh/force 1.112 Step Time 8915000 17830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30145e+03 2.45172e+04 1.78998e+04 2.27934e+02 3.36694e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60878e+04 -2.52104e+03 -2.59131e+05 6.23046e+02 -1.44628e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48906e+04 -8.97369e+04 2.50128e+05 2.93806e+02 1.48198e+02 Constr. rmsd 2.90081e-06 DD step 8915999 vol min/aver 0.334 load imb.: force 10.8% pme mesh/force 1.066 Step Time 8916000 17832.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28814e+03 2.41945e+04 1.79509e+04 2.00579e+02 3.35601e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61817e+04 -2.23860e+03 -2.59712e+05 6.08333e+02 -1.45170e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51222e+04 -9.00480e+04 2.50253e+05 2.95046e+02 9.42012e+01 Constr. rmsd 2.96176e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 8916999 vol min/aver 0.284! load imb.: force 19.0% pme mesh/force 1.004 Step Time 8917000 17834.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34967e+03 2.45468e+04 1.77754e+04 1.88707e+02 3.27083e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59335e+04 -1.94616e+03 -2.59792e+05 5.73705e+02 -1.45099e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54081e+04 -8.96911e+04 2.50249e+05 2.96576e+02 -1.24208e+02 Constr. rmsd 2.94502e-06 DD step 8917999 vol min/aver 0.279 load imb.: force 17.8% pme mesh/force 1.043 Step Time 8918000 17836.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38546e+03 2.43892e+04 1.81108e+04 1.87682e+02 3.44343e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59999e+04 -2.63346e+03 -2.59541e+05 5.56054e+02 -1.45102e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47404e+04 -9.03614e+04 2.50445e+05 2.93002e+02 9.90019e+01 Constr. rmsd 2.95662e-06 DD step 8918999 vol min/aver 0.290 load imb.: force 21.3% pme mesh/force 1.038 Step Time 8919000 17838.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31366e+03 2.39432e+04 1.79240e+04 1.75650e+02 3.49288e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61238e+04 -3.07280e+03 -2.58425e+05 5.87749e+02 -1.44937e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61278e+04 -8.88093e+04 2.50573e+05 3.00428e+02 1.71932e+02 Constr. rmsd 3.06638e-06 DD step 8919999 vol min/aver 0.305 load imb.: force 12.7% pme mesh/force 1.097 Step Time 8920000 17840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51180e+03 2.39587e+04 1.79813e+04 1.92267e+02 3.47130e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60485e+04 -2.03509e+03 -2.59364e+05 6.03815e+02 -1.44631e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48472e+04 -8.97838e+04 2.50509e+05 2.93574e+02 3.27249e+02 Constr. rmsd 2.97557e-06 DD step 8920999 vol min/aver 0.273 load imb.: force 12.3% pme mesh/force 1.071 Step Time 8921000 17842.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55611e+03 2.43345e+04 1.79043e+04 1.82677e+02 3.47310e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64292e+04 -2.19619e+03 -2.59675e+05 6.32863e+02 -1.44358e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44748e+04 -8.98837e+04 2.50625e+05 2.91581e+02 1.64593e+02 Constr. rmsd 2.88005e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8921999 vol min/aver 0.288! load imb.: force 10.5% pme mesh/force 1.119 Step Time 8922000 17844.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42536e+03 2.39303e+04 1.78880e+04 1.96658e+02 3.54378e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63823e+04 -1.53595e+03 -2.60522e+05 5.85105e+02 -1.45107e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49090e+04 -9.01978e+04 2.50624e+05 2.93905e+02 2.17341e+02 Constr. rmsd 3.02581e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 8922999 vol min/aver 0.328! load imb.: force 21.4% pme mesh/force 1.017 Step Time 8923000 17846.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29952e+03 2.37836e+04 1.79022e+04 1.93666e+02 3.49643e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62948e+04 -1.69810e+03 -2.60526e+05 6.30546e+02 -1.45624e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44022e+04 -9.12213e+04 2.50598e+05 2.91192e+02 2.63587e+02 Constr. rmsd 2.89001e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 8923999 vol min/aver 0.292! load imb.: force 18.6% pme mesh/force 1.023 Step Time 8924000 17848.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42468e+03 2.46313e+04 1.78187e+04 1.99323e+02 3.39685e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61142e+04 -2.70367e+03 -2.58681e+05 6.26551e+02 -1.44173e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49656e+04 -8.92071e+04 2.50631e+05 2.94207e+02 -2.14226e+02 Constr. rmsd 3.07813e-06 DD step 8924999 vol min/aver 0.349 load imb.: force 16.3% pme mesh/force 1.055 Step Time 8925000 17850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56164e+03 2.42478e+04 1.77141e+04 1.65573e+02 3.40432e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62991e+04 -1.45214e+03 -2.60793e+05 6.44585e+02 -1.45208e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49431e+04 -9.02646e+04 2.50618e+05 2.94087e+02 4.29294e+01 Constr. rmsd 3.06143e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 8925999 vol min/aver 0.272! load imb.: force 16.4% pme mesh/force 1.002 Step Time 8926000 17852.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55517e+03 2.40766e+04 1.80586e+04 1.76975e+02 3.50759e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61953e+04 -2.40762e+03 -2.59516e+05 6.47884e+02 -1.44706e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53765e+04 -8.93295e+04 2.50517e+05 2.96407e+02 5.41860e+02 Constr. rmsd 3.00881e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 8926999 vol min/aver 0.322! load imb.: force 23.5% pme mesh/force 1.007 Step Time 8927000 17854.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48304e+03 2.39279e+04 1.79434e+04 1.79738e+02 3.39521e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62013e+04 -2.36808e+03 -2.59547e+05 6.07528e+02 -1.45177e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48621e+04 -9.03152e+04 2.50561e+05 2.93654e+02 -4.02305e+01 Constr. rmsd 3.01725e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 8927999 vol min/aver 0.320! load imb.: force 19.8% pme mesh/force 1.012 Step Time 8928000 17856.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39795e+03 2.42181e+04 1.78035e+04 1.99402e+02 3.50393e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61506e+04 -2.42837e+03 -2.59266e+05 6.69577e+02 -1.44752e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41631e+04 -9.05887e+04 2.50447e+05 2.89912e+02 3.42921e+02 Constr. rmsd 3.12632e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 8928999 vol min/aver 0.309! load imb.: force 10.7% pme mesh/force 1.131 Step Time 8929000 17858.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52831e+03 2.44977e+04 1.79776e+04 2.44021e+02 3.45443e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62602e+04 -1.91282e+03 -2.59750e+05 6.06854e+02 -1.44094e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53326e+04 -8.87616e+04 2.50633e+05 2.96172e+02 -1.25033e+02 Constr. rmsd 2.90333e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 8929999 vol min/aver 0.262! load imb.: force 17.9% pme mesh/force 1.095 Step Time 8930000 17860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67892e+03 2.47550e+04 1.78427e+04 1.91601e+02 3.41449e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60667e+04 -2.96857e+03 -2.57979e+05 6.30597e+02 -1.43368e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54395e+04 -8.79283e+04 2.50776e+05 2.96744e+02 -1.07921e+02 Constr. rmsd 2.97896e-06 DD step 8930999 vol min/aver 0.286 load imb.: force 22.3% pme mesh/force 1.016 Step Time 8931000 17862.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46258e+03 2.40153e+04 1.77767e+04 1.97561e+02 3.40552e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62752e+04 -2.04104e+03 -2.59379e+05 6.22298e+02 -1.44665e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51489e+04 -8.95158e+04 2.50768e+05 2.95189e+02 1.34112e+02 Constr. rmsd 3.04995e-06 DD step 8931999 vol min/aver 0.304 load imb.: force 8.8% pme mesh/force 1.083 Step Time 8932000 17864.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46025e+03 2.44209e+04 1.76898e+04 1.80951e+02 3.33777e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59851e+04 -2.31776e+03 -2.59596e+05 5.68220e+02 -1.45271e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50503e+04 -9.02202e+04 2.50968e+05 2.94661e+02 2.14481e+02 Constr. rmsd 2.90904e-06 DD step 8932999 vol min/aver 0.301 load imb.: force 18.8% pme mesh/force 1.042 Step Time 8933000 17866.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45164e+03 2.40965e+04 1.76599e+04 1.64843e+02 3.44127e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63403e+04 -1.79901e+03 -2.60620e+05 5.82197e+02 -1.45683e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54331e+04 -9.02498e+04 2.51073e+05 2.96710e+02 6.50501e+02 Constr. rmsd 3.11849e-06 DD step 8933999 vol min/aver 0.271 load imb.: force 14.3% pme mesh/force 1.060 Step Time 8934000 17868.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35618e+03 2.40579e+04 1.78316e+04 1.41503e+02 3.45769e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61650e+04 -2.97096e+03 -2.59628e+05 6.05412e+02 -1.45983e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53133e+04 -9.06699e+04 2.51287e+05 2.96068e+02 5.79279e+00 Constr. rmsd 2.97759e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 8934999 vol min/aver 0.279! load imb.: force 20.5% pme mesh/force 1.012 Step Time 8935000 17870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57019e+03 2.38712e+04 1.78187e+04 1.74246e+02 3.38456e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62981e+04 -2.09539e+03 -2.60530e+05 6.07095e+02 -1.45901e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46578e+04 -9.12432e+04 2.51290e+05 2.92560e+02 8.46801e+01 Constr. rmsd 3.06547e-06 DD step 8935999 vol min/aver 0.273 load imb.: force 12.4% pme mesh/force 1.049 Step Time 8936000 17872.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65217e+03 2.42027e+04 1.77869e+04 1.76400e+02 3.36118e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60481e+04 -2.08313e+03 -2.60334e+05 6.17293e+02 -1.45573e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50751e+04 -9.04976e+04 2.51257e+05 2.94794e+02 1.96930e+02 Constr. rmsd 2.99472e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 8936999 vol min/aver 0.295! load imb.: force 14.5% pme mesh/force 1.097 Step Time 8937000 17874.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46982e+03 2.41873e+04 1.77792e+04 1.66251e+02 3.49061e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64257e+04 -2.51920e+03 -2.59446e+05 6.17532e+02 -1.44829e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50952e+04 -8.97338e+04 2.51193e+05 2.94901e+02 2.66661e+02 Constr. rmsd 2.88543e-06 DD step 8937999 vol min/aver 0.311 load imb.: force 10.7% pme mesh/force 1.080 Step Time 8938000 17876.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46886e+03 2.42668e+04 1.80343e+04 2.22959e+02 3.44037e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59729e+04 -2.06230e+03 -2.59490e+05 6.48604e+02 -1.44498e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57097e+04 -8.87881e+04 2.51116e+05 2.98190e+02 1.10339e+02 Constr. rmsd 3.05398e-06 DD step 8938999 vol min/aver 0.288 load imb.: force 13.2% pme mesh/force 1.122 Step Time 8939000 17878.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46407e+03 2.49691e+04 1.79798e+04 1.90225e+02 3.29266e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60571e+04 -2.94323e+03 -2.57681e+05 6.50435e+02 -1.43021e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53547e+04 -8.76662e+04 2.51163e+05 2.96290e+02 -3.86430e+02 Constr. rmsd 3.08066e-06 DD step 8939999 vol min/aver 0.294 load imb.: force 24.8% pme mesh/force 1.022 Step Time 8940000 17880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58464e+03 2.42483e+04 1.79095e+04 1.66211e+02 3.39221e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62104e+04 -2.59542e+03 -2.58773e+05 6.27719e+02 -1.44230e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55012e+04 -8.87285e+04 2.51233e+05 2.97074e+02 -1.87443e+02 Constr. rmsd 2.92839e-06 DD step 8940999 vol min/aver 0.245 load imb.: force 20.3% pme mesh/force 1.054 Step Time 8941000 17882.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39379e+03 2.41870e+04 1.78749e+04 2.03683e+02 3.45284e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65503e+04 -1.77847e+03 -2.60424e+05 5.99025e+02 -1.44941e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51958e+04 -8.97451e+04 2.51167e+05 2.95440e+02 1.67546e+02 Constr. rmsd 3.17605e-06 DD step 8941999 vol min/aver 0.257 load imb.: force 23.3% pme mesh/force 1.012 Step Time 8942000 17884.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66097e+03 2.42181e+04 1.80481e+04 1.89731e+02 3.37035e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62616e+04 -2.47489e+03 -2.58767e+05 6.08107e+02 -1.43885e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47336e+04 -8.91514e+04 2.51257e+05 2.92965e+02 -1.40117e+02 Constr. rmsd 3.08612e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 8942999 vol min/aver 0.325! load imb.: force 22.1% pme mesh/force 1.002 Step Time 8943000 17886.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52371e+03 2.42174e+04 1.80380e+04 1.89276e+02 3.43714e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62675e+04 -2.85218e+03 -2.58880e+05 5.89988e+02 -1.44469e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48873e+04 -8.95815e+04 2.51483e+05 2.93788e+02 -1.30889e+02 Constr. rmsd 3.01852e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8943999 vol min/aver 0.318! load imb.: force 13.2% pme mesh/force 1.083 Step Time 8944000 17888.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49256e+03 2.44541e+04 1.79759e+04 1.97075e+02 3.41005e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60713e+04 -2.44730e+03 -2.58723e+05 6.15697e+02 -1.43954e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48698e+04 -8.90841e+04 2.51402e+05 2.93695e+02 1.81728e+02 Constr. rmsd 3.05982e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8944999 vol min/aver 0.319! load imb.: force 15.9% pme mesh/force 1.036 Step Time 8945000 17890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66102e+03 2.41818e+04 1.80133e+04 1.88783e+02 3.39504e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61581e+04 -2.18736e+03 -2.59426e+05 6.04341e+02 -1.44411e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56447e+04 -8.87667e+04 2.51537e+05 2.97842e+02 1.92771e+02 Constr. rmsd 2.99650e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 8945999 vol min/aver 0.308! load imb.: force 14.7% pme mesh/force 1.101 Step Time 8946000 17892.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56718e+03 2.41994e+04 1.80802e+04 1.90591e+02 3.36703e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61915e+04 -1.98085e+03 -2.60214e+05 6.09479e+02 -1.44990e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49441e+04 -9.00458e+04 2.51644e+05 2.94093e+02 1.61186e+01 Constr. rmsd 3.04933e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 8946999 vol min/aver 0.303! load imb.: force 17.3% pme mesh/force 1.081 Step Time 8947000 17894.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54440e+03 2.43308e+04 1.79495e+04 1.95985e+02 3.51698e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64711e+04 -2.27576e+03 -2.59721e+05 5.90641e+02 -1.44398e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51629e+04 -8.92348e+04 2.51556e+05 2.95264e+02 -2.64493e+02 Constr. rmsd 3.04050e-06 DD step 8947999 vol min/aver 0.311 load imb.: force 11.5% pme mesh/force 1.098 Step Time 8948000 17896.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53561e+03 2.45290e+04 1.78309e+04 1.65673e+02 3.34475e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64213e+04 -2.34438e+03 -2.59714e+05 5.98854e+02 -1.44633e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52599e+04 -8.93728e+04 2.51597e+05 2.95783e+02 3.12666e+02 Constr. rmsd 3.08148e-06 DD step 8948999 vol min/aver 0.304 load imb.: force 16.5% pme mesh/force 1.054 Step Time 8949000 17898.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53916e+03 2.43605e+04 1.77975e+04 1.80932e+02 3.37944e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63054e+04 -2.28533e+03 -2.59938e+05 5.73337e+02 -1.45087e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54094e+04 -8.96778e+04 2.51552e+05 2.96583e+02 -1.69424e+02 Constr. rmsd 2.96095e-06 DD step 8949999 vol min/aver 0.301 load imb.: force 23.1% pme mesh/force 1.006 Step Time 8950000 17900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46031e+03 2.42640e+04 1.79112e+04 1.83335e+02 3.36952e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61739e+04 -2.32162e+03 -2.59619e+05 5.87788e+02 -1.44990e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48426e+04 -9.01477e+04 2.51606e+05 2.93549e+02 7.17834e-01 Constr. rmsd 2.93226e-06 DD step 8950999 vol min/aver 0.298 load imb.: force 13.8% pme mesh/force 1.062 Step Time 8951000 17902.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22859e+03 2.44940e+04 1.81325e+04 2.29264e+02 3.47010e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62783e+04 -2.53328e+03 -2.59205e+05 6.26531e+02 -1.44279e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57908e+04 -8.84886e+04 2.51791e+05 2.98624e+02 3.98699e+02 Constr. rmsd 3.01946e-06 DD step 8951999 vol min/aver 0.307 load imb.: force 18.2% pme mesh/force 1.026 Step Time 8952000 17904.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41165e+03 2.44731e+04 1.81904e+04 1.59616e+02 3.45800e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63268e+04 -2.33909e+03 -2.59528e+05 6.34279e+02 -1.44213e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50962e+04 -8.91169e+04 2.51728e+05 2.94906e+02 1.74209e+02 Constr. rmsd 2.89188e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 8952999 vol min/aver 0.333! load imb.: force 21.6% pme mesh/force 0.997 Step Time 8953000 17906.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37592e+03 2.47526e+04 1.79261e+04 1.74955e+02 3.42853e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60567e+04 -1.40103e+03 -2.60111e+05 6.12440e+02 -1.44184e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51828e+04 -8.90017e+04 2.51804e+05 2.95370e+02 2.83278e+02 Constr. rmsd 2.96713e-06 DD step 8953999 vol min/aver 0.305 load imb.: force 18.8% pme mesh/force 1.006 Step Time 8954000 17908.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54217e+03 2.44625e+04 1.78834e+04 2.09894e+02 3.43797e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62000e+04 -1.76000e+03 -2.59763e+05 6.18449e+02 -1.44169e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58811e+04 -8.82880e+04 2.51737e+05 2.99108e+02 -2.37354e+02 Constr. rmsd 3.02828e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 8954999 vol min/aver 0.311! load imb.: force 18.4% pme mesh/force 1.014 Step Time 8955000 17910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52318e+03 2.46021e+04 1.78882e+04 2.37870e+02 3.43455e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62629e+04 -2.29635e+03 -2.58270e+05 6.24473e+02 -1.42993e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55808e+04 -8.74121e+04 2.51727e+05 2.97500e+02 -1.03317e+02 Constr. rmsd 2.92089e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8955999 vol min/aver 0.316! load imb.: force 16.5% pme mesh/force 1.056 Step Time 8956000 17912.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54662e+03 2.45815e+04 1.79925e+04 2.43733e+02 3.41628e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61139e+04 -1.88630e+03 -2.59053e+05 6.41582e+02 -1.43404e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56449e+04 -8.77586e+04 2.51558e+05 2.97843e+02 1.42809e+01 Constr. rmsd 3.07020e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8956999 vol min/aver 0.313! load imb.: force 14.3% pme mesh/force 1.011 Step Time 8957000 17914.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45343e+03 2.44574e+04 1.80276e+04 1.85364e+02 3.41829e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58057e+04 -2.17384e+03 -2.58883e+05 6.12556e+02 -1.44096e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49600e+04 -8.91362e+04 2.51715e+05 2.94177e+02 3.49601e+02 Constr. rmsd 2.88944e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8957999 vol min/aver 0.303! load imb.: force 12.5% pme mesh/force 1.112 Step Time 8958000 17916.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56367e+03 2.43869e+04 1.79866e+04 2.11331e+02 3.40137e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59813e+04 -2.42783e+03 -2.59169e+05 6.31341e+02 -1.44434e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49211e+04 -8.95129e+04 2.51688e+05 2.93969e+02 -4.96416e+02 Constr. rmsd 2.91279e-06 DD step 8958999 vol min/aver 0.294 load imb.: force 11.2% pme mesh/force 1.087 Step Time 8959000 17918.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57937e+03 2.44412e+04 1.79723e+04 1.83055e+02 3.38448e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59126e+04 -2.23377e+03 -2.59626e+05 6.19743e+02 -1.44767e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51979e+04 -8.95692e+04 2.51964e+05 2.95451e+02 1.83816e+02 Constr. rmsd 2.96471e-06 DD step 8959999 vol min/aver 0.301 load imb.: force 13.1% pme mesh/force 1.084 Step Time 8960000 17920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64833e+03 2.46293e+04 1.81007e+04 1.63388e+02 3.52117e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58833e+04 -2.10864e+03 -2.58954e+05 6.18147e+02 -1.43498e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50459e+04 -8.84526e+04 2.51934e+05 2.94637e+02 5.80082e+02 Constr. rmsd 2.82898e-06 DD step 8960999 vol min/aver 0.291 load imb.: force 20.2% pme mesh/force 1.023 Step Time 8961000 17922.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39031e+03 2.43946e+04 1.78555e+04 2.28836e+02 3.39244e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62061e+04 -2.39600e+03 -2.58652e+05 6.09328e+02 -1.43971e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55931e+04 -8.83778e+04 2.51946e+05 2.97566e+02 -1.40436e+00 Constr. rmsd 3.04466e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 8961999 vol min/aver 0.304! load imb.: force 15.6% pme mesh/force 0.990 Step Time 8962000 17924.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39847e+03 2.44074e+04 1.81315e+04 1.64257e+02 3.41079e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58926e+04 -2.84971e+03 -2.58766e+05 6.10739e+02 -1.44600e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60142e+04 -8.85859e+04 2.51941e+05 2.99820e+02 -2.78788e+02 Constr. rmsd 2.96190e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 8962999 vol min/aver 0.302! load imb.: force 17.5% pme mesh/force 1.000 Step Time 8963000 17926.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33757e+03 2.48388e+04 1.80472e+04 1.79568e+02 3.35193e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60159e+04 -1.88537e+03 -2.58856e+05 5.99183e+02 -1.43372e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50211e+04 -8.83506e+04 2.51982e+05 2.94505e+02 1.97054e+02 Constr. rmsd 2.99891e-06 DD step 8963999 vol min/aver 0.286 load imb.: force 14.2% pme mesh/force 1.088 Step Time 8964000 17928.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34393e+03 2.41404e+04 1.79167e+04 1.76287e+02 3.52250e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62050e+04 -2.77317e+03 -2.58705e+05 6.11147e+02 -1.44562e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55244e+04 -8.90374e+04 2.52033e+05 2.97198e+02 -2.51320e+02 Constr. rmsd 3.01885e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 8964999 vol min/aver 0.331! load imb.: force 23.5% pme mesh/force 0.994 Step Time 8965000 17930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38063e+03 2.44130e+04 1.78762e+04 1.91144e+02 3.42856e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61349e+04 -2.59819e+03 -2.58664e+05 5.76165e+02 -1.44262e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51101e+04 -8.91519e+04 2.51982e+05 2.94981e+02 -1.05128e+02 Constr. rmsd 2.93313e-06 DD step 8965999 vol min/aver 0.313 load imb.: force 11.0% pme mesh/force 1.098 Step Time 8966000 17932.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38999e+03 2.45245e+04 1.80029e+04 1.95074e+02 3.36044e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61288e+04 -2.34722e+03 -2.58883e+05 6.07212e+02 -1.44022e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49613e+04 -8.90604e+04 2.52000e+05 2.94185e+02 2.25101e+00 Constr. rmsd 2.95462e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8966999 vol min/aver 0.344! load imb.: force 22.2% pme mesh/force 1.033 Step Time 8967000 17934.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40164e+03 2.43617e+04 1.80089e+04 2.00967e+02 3.51427e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63214e+04 -2.76901e+03 -2.58815e+05 5.90689e+02 -1.44184e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49147e+04 -8.92697e+04 2.52031e+05 2.93935e+02 -1.27241e+02 Constr. rmsd 2.93865e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 8967999 vol min/aver 0.321! load imb.: force 20.7% pme mesh/force 1.001 Step Time 8968000 17936.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46947e+03 2.42503e+04 1.78921e+04 1.85691e+02 3.42242e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60167e+04 -2.64435e+03 -2.58820e+05 5.88489e+02 -1.44639e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51176e+04 -8.95216e+04 2.52132e+05 2.95021e+02 8.02160e+01 Constr. rmsd 3.03907e-06 DD step 8968999 vol min/aver 0.300 load imb.: force 13.4% pme mesh/force 1.063 Step Time 8969000 17938.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47708e+03 2.46613e+04 1.79843e+04 2.13862e+02 3.47243e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61822e+04 -2.27115e+03 -2.58528e+05 6.37150e+02 -1.43171e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55625e+04 -8.76080e+04 2.52285e+05 2.97403e+02 3.08474e+02 Constr. rmsd 2.98800e-06 DD step 8969999 vol min/aver 0.330 load imb.: force 16.6% pme mesh/force 1.052 Step Time 8970000 17940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46927e+03 2.39516e+04 1.80516e+04 1.70171e+02 3.55822e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64288e+04 -2.27419e+03 -2.58753e+05 6.29833e+02 -1.43767e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52614e+04 -8.85061e+04 2.52194e+05 2.95791e+02 5.77451e+01 Constr. rmsd 2.89990e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 8970999 vol min/aver 0.334! load imb.: force 23.0% pme mesh/force 1.046 Step Time 8971000 17942.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52696e+03 2.44757e+04 1.79167e+04 1.75891e+02 3.35313e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61585e+04 -2.05025e+03 -2.58497e+05 6.06691e+02 -1.43334e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57757e+04 -8.75583e+04 2.52179e+05 2.98544e+02 9.24044e+01 Constr. rmsd 2.97368e-06 DD step 8971999 vol min/aver 0.347 load imb.: force 17.8% pme mesh/force 1.069 Step Time 8972000 17944.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42467e+03 2.42211e+04 1.78501e+04 1.89246e+02 3.37544e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60624e+04 -2.21160e+03 -2.58776e+05 5.81659e+02 -1.44283e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53027e+04 -8.89800e+04 2.52212e+05 2.96012e+02 -3.53128e+02 Constr. rmsd 2.94268e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8972999 vol min/aver 0.325! load imb.: force 14.9% pme mesh/force 1.071 Step Time 8973000 17946.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64658e+03 2.44508e+04 1.76721e+04 1.89933e+02 3.44110e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60017e+04 -2.38725e+03 -2.57857e+05 5.90828e+02 -1.43252e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58873e+04 -8.73642e+04 2.52227e+05 2.99141e+02 1.45523e+02 Constr. rmsd 3.15163e-06 DD step 8973999 vol min/aver 0.312 load imb.: force 11.0% pme mesh/force 1.148 Step Time 8974000 17948.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50699e+03 2.44615e+04 1.80355e+04 2.03661e+02 3.50916e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61186e+04 -2.39288e+03 -2.58164e+05 6.29492e+02 -1.43092e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53297e+04 -8.77625e+04 2.52164e+05 2.96156e+02 -5.01697e+02 Constr. rmsd 3.07357e-06 DD step 8974999 vol min/aver 0.305 load imb.: force 11.7% pme mesh/force 1.358 Step Time 8975000 17950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70931e+03 2.49217e+04 1.80186e+04 2.05500e+02 3.33954e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58649e+04 -1.59281e+03 -2.59032e+05 6.18257e+02 -1.42947e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54077e+04 -8.75393e+04 2.52230e+05 2.96574e+02 9.74794e+01 Constr. rmsd 3.04677e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8975999 vol min/aver 0.304! load imb.: force 16.0% pme mesh/force 1.071 Step Time 8976000 17952.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48704e+03 2.43221e+04 1.78285e+04 1.92608e+02 3.56088e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61232e+04 -2.07012e+03 -2.58517e+05 6.01767e+02 -1.43471e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52043e+04 -8.82665e+04 2.52321e+05 2.95485e+02 2.15353e+02 Constr. rmsd 3.14085e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8976999 vol min/aver 0.298! load imb.: force 13.3% pme mesh/force 1.110 Step Time 8977000 17954.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52861e+03 2.45225e+04 1.80007e+04 2.28626e+02 3.44959e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62685e+04 -3.32308e+03 -2.57025e+05 6.49331e+02 -1.42701e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59025e+04 -8.67982e+04 2.52492e+05 2.99222e+02 -6.62251e+02 Constr. rmsd 3.12013e-06 DD step 8977999 vol min/aver 0.261 load imb.: force 9.6% pme mesh/force 1.130 Step Time 8978000 17956.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39446e+03 2.42924e+04 1.78535e+04 2.12275e+02 3.46433e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64156e+04 -2.16089e+03 -2.59234e+05 5.91051e+02 -1.44172e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54147e+04 -8.87570e+04 2.52447e+05 2.96611e+02 -2.92630e+02 Constr. rmsd 2.93871e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8978999 vol min/aver 0.331! load imb.: force 16.4% pme mesh/force 1.058 Step Time 8979000 17958.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48052e+03 2.42232e+04 1.79146e+04 1.85246e+02 3.37665e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60979e+04 -2.24111e+03 -2.58785e+05 5.89534e+02 -1.44158e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53246e+04 -8.88335e+04 2.52491e+05 2.96129e+02 -6.69013e+01 Constr. rmsd 3.12290e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 8979999 vol min/aver 0.293! load imb.: force 15.8% pme mesh/force 1.079 Step Time 8980000 17960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37795e+03 2.43582e+04 1.77686e+04 1.90213e+02 3.46928e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63160e+04 -2.03246e+03 -2.58917e+05 5.95741e+02 -1.43874e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50114e+04 -8.88625e+04 2.52554e+05 2.94453e+02 9.56449e+01 Constr. rmsd 2.98884e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 8980999 vol min/aver 0.277! load imb.: force 21.7% pme mesh/force 1.043 Step Time 8981000 17962.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55432e+03 2.49424e+04 1.78729e+04 2.20211e+02 3.24927e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62119e+04 -1.76151e+03 -2.59397e+05 5.87826e+02 -1.43520e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43431e+04 -8.91768e+04 2.52653e+05 2.90876e+02 -3.32766e+02 Constr. rmsd 3.01814e-06 DD step 8981999 vol min/aver 0.287 load imb.: force 12.7% pme mesh/force 1.123 Step Time 8982000 17964.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51085e+03 2.45511e+04 1.78787e+04 1.97345e+02 3.41411e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61988e+04 -1.83539e+03 -2.59038e+05 6.16583e+02 -1.43506e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55192e+04 -8.79870e+04 2.52667e+05 2.97171e+02 1.43509e+02 Constr. rmsd 3.10362e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 8982999 vol min/aver 0.310! load imb.: force 14.3% pme mesh/force 1.133 Step Time 8983000 17966.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63794e+03 2.43746e+04 1.78936e+04 1.77402e+02 3.44907e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63406e+04 -2.39459e+03 -2.59045e+05 6.28920e+02 -1.43937e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.40672e+04 -8.98699e+04 2.52675e+05 2.89399e+02 6.35494e+01 Constr. rmsd 2.90415e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 8983999 vol min/aver 0.300! load imb.: force 19.6% pme mesh/force 1.069 Step Time 8984000 17968.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52714e+03 2.43599e+04 1.78918e+04 1.76881e+02 3.40993e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63284e+04 -2.75480e+03 -2.59150e+05 6.29822e+02 -1.44581e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55923e+04 -8.89886e+04 2.52785e+05 2.97562e+02 -4.98820e+02 Constr. rmsd 2.93887e-06 DD step 8984999 vol min/aver 0.298 load imb.: force 22.5% pme mesh/force 1.031 Step Time 8985000 17970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49034e+03 2.43060e+04 1.79492e+04 1.91521e+02 3.43222e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60543e+04 -2.31877e+03 -2.59395e+05 5.91036e+02 -1.44699e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57095e+04 -8.89899e+04 2.52818e+05 2.98189e+02 -1.79528e+02 Constr. rmsd 2.94225e-06 DD step 8985999 vol min/aver 0.329 load imb.: force 14.5% pme mesh/force 1.078 Step Time 8986000 17972.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40834e+03 2.41633e+04 1.77769e+04 2.20543e+02 3.38794e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64159e+04 -2.59538e+03 -2.58951e+05 6.04777e+02 -1.44569e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48056e+04 -8.97636e+04 2.52697e+05 2.93351e+02 -3.25411e+02 Constr. rmsd 3.07500e-06 DD step 8986999 vol min/aver 0.331 load imb.: force 11.5% pme mesh/force 1.120 Step Time 8987000 17974.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40256e+03 2.40698e+04 1.78291e+04 1.52431e+02 3.42832e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61006e+04 -1.77031e+03 -2.59517e+05 5.74525e+02 -1.44730e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51776e+04 -8.95524e+04 2.52757e+05 2.95342e+02 2.34676e+01 Constr. rmsd 3.05444e-06 DD step 8987999 vol min/aver 0.314 load imb.: force 11.2% pme mesh/force 1.119 Step Time 8988000 17976.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45443e+03 2.44223e+04 1.78344e+04 1.92523e+02 3.35685e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58035e+04 -2.42797e+03 -2.58632e+05 6.27165e+02 -1.44369e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53748e+04 -8.89940e+04 2.52893e+05 2.96398e+02 -4.15199e+02 Constr. rmsd 2.97355e-06 DD step 8988999 vol min/aver 0.291 load imb.: force 19.5% pme mesh/force 1.078 Step Time 8989000 17978.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61939e+03 2.43344e+04 1.77802e+04 2.59021e+02 3.37762e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61838e+04 -2.05746e+03 -2.58926e+05 5.95484e+02 -1.43833e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51432e+04 -8.86902e+04 2.53080e+05 2.95158e+02 -1.11490e+02 Constr. rmsd 3.00187e-06 DD step 8989999 vol min/aver 0.297 load imb.: force 21.6% pme mesh/force 1.088 Step Time 8990000 17980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44866e+03 2.42006e+04 1.79554e+04 2.04052e+02 3.42259e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62136e+04 -2.22426e+03 -2.59522e+05 6.68096e+02 -1.44633e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49013e+04 -8.97319e+04 2.53053e+05 2.93863e+02 -1.88231e+02 Constr. rmsd 2.82118e-06 DD step 8990999 vol min/aver 0.272 load imb.: force 16.6% pme mesh/force 1.035 Step Time 8991000 17982.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39227e+03 2.46728e+04 1.80006e+04 1.91984e+02 3.43781e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61592e+04 -2.55200e+03 -2.58927e+05 5.88701e+02 -1.44036e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49019e+04 -8.91339e+04 2.53243e+05 2.93866e+02 -2.18896e+02 Constr. rmsd 2.91529e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8991999 vol min/aver 0.283! load imb.: force 13.3% pme mesh/force 1.056 Step Time 8992000 17984.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67855e+03 2.41106e+04 1.79361e+04 2.03936e+02 3.37555e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60949e+04 -2.48945e+03 -2.59157e+05 5.94996e+02 -1.44652e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53335e+04 -8.93184e+04 2.53176e+05 2.96177e+02 -1.71311e+02 Constr. rmsd 2.95702e-06 DD step 8992999 vol min/aver 0.292 load imb.: force 10.2% pme mesh/force 1.102 Step Time 8993000 17986.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38346e+03 2.43081e+04 1.79076e+04 1.91890e+02 3.33433e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63465e+04 -2.76584e+03 -2.58531e+05 6.05207e+02 -1.44220e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52624e+04 -8.89572e+04 2.53095e+05 2.95796e+02 -3.72660e+02 Constr. rmsd 2.98431e-06 DD step 8993999 vol min/aver 0.286 load imb.: force 10.9% pme mesh/force 1.141 Step Time 8994000 17988.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67329e+03 2.44823e+04 1.78948e+04 1.56667e+02 3.39914e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60558e+04 -2.17285e+03 -2.59193e+05 6.38827e+02 -1.44065e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51526e+04 -8.89126e+04 2.53197e+05 2.95209e+02 -1.55173e+02 Constr. rmsd 3.00631e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8994999 vol min/aver 0.287! load imb.: force 11.4% pme mesh/force 1.119 Step Time 8995000 17990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63223e+03 2.47506e+04 1.78298e+04 1.79112e+02 3.45191e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62382e+04 -2.36544e+03 -2.58470e+05 6.29235e+02 -1.43124e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53244e+04 -8.77998e+04 2.53224e+05 2.96128e+02 3.29168e+02 Constr. rmsd 2.96166e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8995999 vol min/aver 0.273! load imb.: force 25.3% pme mesh/force 1.001 Step Time 8996000 17992.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35011e+03 2.41055e+04 1.77273e+04 1.96811e+02 3.44258e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62003e+04 -1.71494e+03 -2.59102e+05 6.60433e+02 -1.44134e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55170e+04 -8.86166e+04 2.53293e+05 2.97159e+02 6.54785e+02 Constr. rmsd 3.05556e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 8996999 vol min/aver 0.292! load imb.: force 17.5% pme mesh/force 0.965 Step Time 8997000 17994.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46573e+03 2.42564e+04 1.79020e+04 1.96801e+02 3.34747e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62358e+04 -2.66969e+03 -2.59268e+05 6.09669e+02 -1.44924e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56428e+04 -8.92815e+04 2.53441e+05 2.97832e+02 1.17759e+02 Constr. rmsd 3.01813e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8997999 vol min/aver 0.313! load imb.: force 21.2% pme mesh/force 1.007 Step Time 8998000 17996.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38492e+03 2.42867e+04 1.78407e+04 1.70897e+02 3.45419e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65108e+04 -1.97347e+03 -2.58956e+05 6.16875e+02 -1.43665e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57596e+04 -8.79052e+04 2.53535e+05 2.98457e+02 6.91958e+02 Constr. rmsd 3.16787e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 8998999 vol min/aver 0.300! load imb.: force 16.8% pme mesh/force 1.022 Step Time 8999000 17998.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66155e+03 2.46567e+04 1.78030e+04 1.95405e+02 3.35034e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62552e+04 -2.33891e+03 -2.58534e+05 5.94666e+02 -1.43356e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52791e+04 -8.80770e+04 2.53460e+05 2.95885e+02 1.76693e+01 Constr. rmsd 3.10257e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 8999999 vol min/aver 0.293! load imb.: force 19.3% pme mesh/force 1.027 Step Time 9000000 18000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65746e+03 2.48145e+04 1.78816e+04 1.71696e+02 3.42621e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61822e+04 -2.32543e+03 -2.58686e+05 6.29615e+02 -1.43248e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53909e+04 -8.78575e+04 2.53448e+05 2.96484e+02 -8.62953e+01 Constr. rmsd 3.03183e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9000999 vol min/aver 0.314! load imb.: force 24.9% pme mesh/force 0.982 Step Time 9001000 18002.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59923e+03 2.41272e+04 1.77711e+04 1.93314e+02 3.45355e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62482e+04 -2.23410e+03 -2.58688e+05 5.76874e+02 -1.43953e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54994e+04 -8.84533e+04 2.53523e+05 2.97065e+02 1.47179e+02 Constr. rmsd 3.07885e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9001999 vol min/aver 0.277! load imb.: force 19.8% pme mesh/force 1.002 Step Time 9002000 18004.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53040e+03 2.45207e+04 1.77891e+04 2.21985e+02 3.53131e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62170e+04 -2.33135e+03 -2.58950e+05 6.49481e+02 -1.43821e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55547e+04 -8.82662e+04 2.53475e+05 2.97361e+02 2.16439e+02 Constr. rmsd 3.02102e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9002999 vol min/aver 0.305! load imb.: force 12.5% pme mesh/force 1.078 Step Time 9003000 18006.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55612e+03 2.43265e+04 1.78552e+04 2.14395e+02 3.41862e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63020e+04 -2.80075e+03 -2.58953e+05 6.21349e+02 -1.44459e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45557e+04 -8.99036e+04 2.53529e+05 2.92013e+02 -5.15414e+02 Constr. rmsd 2.86684e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9003999 vol min/aver 0.305! load imb.: force 14.9% pme mesh/force 1.078 Step Time 9004000 18008.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39521e+03 2.37476e+04 1.79760e+04 1.84679e+02 3.43094e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61815e+04 -2.33059e+03 -2.58683e+05 6.45852e+02 -1.44452e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53135e+04 -8.91386e+04 2.53583e+05 2.96070e+02 -1.22129e+02 Constr. rmsd 2.81192e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9004999 vol min/aver 0.289! load imb.: force 25.2% pme mesh/force 0.984 Step Time 9005000 18010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41554e+03 2.43917e+04 1.77982e+04 2.21199e+02 3.44572e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62057e+04 -2.06170e+03 -2.59184e+05 6.00757e+02 -1.44167e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53929e+04 -8.87737e+04 2.53757e+05 2.96495e+02 1.03933e+02 Constr. rmsd 3.00268e-06 DD step 9005999 vol min/aver 0.267 load imb.: force 13.3% pme mesh/force 1.107 Step Time 9006000 18012.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52474e+03 2.43243e+04 1.78847e+04 1.92996e+02 3.38072e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60380e+04 -2.22272e+03 -2.58337e+05 6.20698e+02 -1.43594e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49579e+04 -8.86361e+04 2.53631e+05 2.94166e+02 -3.78556e+01 Constr. rmsd 2.97646e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9006999 vol min/aver 0.260! load imb.: force 13.0% pme mesh/force 1.112 Step Time 9007000 18014.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60184e+03 2.43037e+04 1.78413e+04 1.79520e+02 3.42824e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58546e+04 -2.00870e+03 -2.58514e+05 6.18508e+02 -1.43695e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53554e+04 -8.83398e+04 2.53683e+05 2.96294e+02 1.74227e+02 Constr. rmsd 3.03162e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9007999 vol min/aver 0.271! load imb.: force 9.3% pme mesh/force 1.144 Step Time 9008000 18016.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49632e+03 2.43407e+04 1.78529e+04 1.94878e+02 3.33554e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56703e+04 -2.60412e+03 -2.58210e+05 6.29928e+02 -1.44293e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62428e+04 -8.80505e+04 2.53816e+05 3.01044e+02 8.53043e+01 Constr. rmsd 3.07381e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9008999 vol min/aver 0.279! load imb.: force 23.8% pme mesh/force 1.011 Step Time 9009000 18018.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37279e+03 2.42470e+04 1.79300e+04 1.77742e+02 3.42381e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60598e+04 -2.70946e+03 -2.58775e+05 5.74420e+02 -1.44699e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60737e+04 -8.86252e+04 2.53897e+05 3.00139e+02 -4.34333e+02 Constr. rmsd 2.99819e-06 DD step 9009999 vol min/aver 0.283 load imb.: force 24.1% pme mesh/force 1.053 Step Time 9010000 18020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60091e+03 2.41879e+04 1.79092e+04 1.63923e+02 3.42145e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61526e+04 -2.09717e+03 -2.59380e+05 5.79146e+02 -1.44462e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57396e+04 -8.87221e+04 2.54070e+05 2.98350e+02 2.90466e+02 Constr. rmsd 3.05671e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 9010999 vol min/aver 0.246! load imb.: force 17.0% pme mesh/force 1.005 Step Time 9011000 18022.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50283e+03 2.40814e+04 1.80115e+04 1.86889e+02 3.39394e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60376e+04 -2.33474e+03 -2.59297e+05 6.27747e+02 -1.44790e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45839e+04 -9.02064e+04 2.53999e+05 2.92164e+02 -1.53369e+02 Constr. rmsd 2.83856e-06 DD step 9011999 vol min/aver 0.265 load imb.: force 16.3% pme mesh/force 1.053 Step Time 9012000 18024.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42913e+03 2.42085e+04 1.79024e+04 1.92071e+02 3.40644e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61455e+04 -2.72876e+03 -2.58832e+05 6.37573e+02 -1.44639e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47040e+04 -8.99355e+04 2.53953e+05 2.92807e+02 -7.19798e+02 Constr. rmsd 2.94663e-06 DD step 9012999 vol min/aver 0.264 load imb.: force 10.4% pme mesh/force 1.123 Step Time 9013000 18026.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40505e+03 2.44235e+04 1.79704e+04 2.12452e+02 3.36982e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58896e+04 -2.81850e+03 -2.58221e+05 6.49546e+02 -1.44119e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51797e+04 -8.89391e+04 2.53899e+05 2.95353e+02 -8.77915e+01 Constr. rmsd 3.02162e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 9013999 vol min/aver 0.287! load imb.: force 11.5% pme mesh/force 1.085 Step Time 9014000 18028.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52843e+03 2.39684e+04 1.79883e+04 1.44040e+02 3.49123e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58500e+04 -2.50633e+03 -2.58820e+05 5.99959e+02 -1.44756e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54645e+04 -8.92912e+04 2.54064e+05 2.96878e+02 1.70080e+02 Constr. rmsd 2.89490e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9014999 vol min/aver 0.267! load imb.: force 15.6% pme mesh/force 1.044 Step Time 9015000 18030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72283e+03 2.43236e+04 1.80111e+04 1.99235e+02 3.43457e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59515e+04 -2.26524e+03 -2.59009e+05 5.96376e+02 -1.44035e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53152e+04 -8.87197e+04 2.53960e+05 2.96079e+02 4.13055e+01 Constr. rmsd 2.95837e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9015999 vol min/aver 0.302! load imb.: force 20.2% pme mesh/force 1.054 Step Time 9016000 18032.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42325e+03 2.41622e+04 1.78513e+04 1.95952e+02 3.49252e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59150e+04 -1.69260e+03 -2.59599e+05 6.35095e+02 -1.44616e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49802e+04 -8.96357e+04 2.54087e+05 2.94286e+02 3.75596e+02 Constr. rmsd 3.03158e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 9016999 vol min/aver 0.351! load imb.: force 17.6% pme mesh/force 1.103 Step Time 9017000 18034.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43379e+03 2.43963e+04 1.77665e+04 1.72780e+02 3.32442e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58875e+04 -2.39840e+03 -2.58533e+05 6.16865e+02 -1.44333e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52514e+04 -8.90817e+04 2.54005e+05 2.95737e+02 -3.49458e+02 Constr. rmsd 3.15333e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9017999 vol min/aver 0.342! load imb.: force 16.8% pme mesh/force 1.090 Step Time 9018000 18036.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57569e+03 2.45393e+04 1.78120e+04 1.88743e+02 3.48127e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57312e+04 -2.61438e+03 -2.58520e+05 6.41368e+02 -1.44164e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52519e+04 -8.89124e+04 2.54200e+05 2.95740e+02 6.08808e+01 Constr. rmsd 3.01762e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9018999 vol min/aver 0.349! load imb.: force 9.6% pme mesh/force 1.100 Step Time 9019000 18038.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44350e+03 2.44022e+04 1.80238e+04 2.03362e+02 3.42213e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56431e+04 -2.43139e+03 -2.58987e+05 6.17047e+02 -1.44663e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55553e+04 -8.91081e+04 2.54250e+05 2.97364e+02 -1.15382e+02 Constr. rmsd 2.97227e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9019999 vol min/aver 0.357! load imb.: force 16.0% pme mesh/force 1.035 Step Time 9020000 18040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56940e+03 2.42804e+04 1.80116e+04 1.75607e+02 3.49189e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57905e+04 -2.27622e+03 -2.59599e+05 6.22213e+02 -1.44934e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45676e+04 -9.03665e+04 2.54282e+05 2.92077e+02 1.59927e+02 Constr. rmsd 2.96541e-06 DD step 9020999 vol min/aver 0.364 load imb.: force 16.6% pme mesh/force 1.096 Step Time 9021000 18042.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53491e+03 2.42099e+04 1.80314e+04 1.56220e+02 3.46497e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58228e+04 -2.29601e+03 -2.59186e+05 6.09259e+02 -1.44653e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47266e+04 -8.99260e+04 2.54214e+05 2.92928e+02 6.70226e+01 Constr. rmsd 2.88802e-06 DD step 9021999 vol min/aver 0.322 load imb.: force 19.9% pme mesh/force 1.067 Step Time 9022000 18044.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56471e+03 2.43998e+04 1.81115e+04 1.74571e+02 3.38252e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55804e+04 -2.58104e+03 -2.58851e+05 5.94348e+02 -1.44625e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51268e+04 -8.94978e+04 2.54352e+05 2.95070e+02 -5.76633e+02 Constr. rmsd 2.95249e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9022999 vol min/aver 0.324! load imb.: force 17.2% pme mesh/force 1.042 Step Time 9023000 18046.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56159e+03 2.41637e+04 1.78901e+04 1.95717e+02 3.40594e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57358e+04 -2.24006e+03 -2.59856e+05 5.75469e+02 -1.45568e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45198e+04 -9.10478e+04 2.54486e+05 2.91821e+02 5.91405e+01 Constr. rmsd 2.98930e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9023999 vol min/aver 0.319! load imb.: force 13.2% pme mesh/force 1.110 Step Time 9024000 18048.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39254e+03 2.45524e+04 1.80141e+04 1.92867e+02 3.50243e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60192e+04 -2.75319e+03 -2.58620e+05 5.96733e+02 -1.44102e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48975e+04 -8.92050e+04 2.54529e+05 2.93843e+02 -2.53500e+02 Constr. rmsd 2.98816e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9024999 vol min/aver 0.350! load imb.: force 16.9% pme mesh/force 1.109 Step Time 9025000 18050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42484e+03 2.42938e+04 1.79672e+04 1.92514e+02 3.37403e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56521e+04 -2.95608e+03 -2.58245e+05 6.11221e+02 -1.44685e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51248e+04 -8.95603e+04 2.54367e+05 2.95060e+02 -1.75802e+02 Constr. rmsd 2.99930e-06 DD step 9025999 vol min/aver 0.309 load imb.: force 22.1% pme mesh/force 0.984 Step Time 9026000 18052.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50404e+03 2.43986e+04 1.79402e+04 1.72108e+02 3.41329e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57531e+04 -2.31143e+03 -2.58987e+05 6.12974e+02 -1.44504e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47538e+04 -8.97499e+04 2.54483e+05 2.93074e+02 4.06205e+02 Constr. rmsd 3.06952e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 9026999 vol min/aver 0.328! load imb.: force 12.8% pme mesh/force 1.248 Step Time 9027000 18054.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43411e+03 2.46077e+04 1.80330e+04 1.86668e+02 3.48757e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59893e+04 -2.77568e+03 -2.58127e+05 5.97559e+02 -1.43567e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52648e+04 -8.83019e+04 2.54625e+05 2.95809e+02 -2.52649e+01 Constr. rmsd 3.10441e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9027999 vol min/aver 0.345! load imb.: force 18.0% pme mesh/force 1.032 Step Time 9028000 18056.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53848e+03 2.44772e+04 1.79932e+04 1.69114e+02 3.49359e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61432e+04 -2.05994e+03 -2.58545e+05 6.23326e+02 -1.43166e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53536e+04 -8.78128e+04 2.54708e+05 2.96284e+02 3.79030e+02 Constr. rmsd 2.95337e-06 DD step 9028999 vol min/aver 0.345 load imb.: force 20.2% pme mesh/force 1.025 Step Time 9029000 18058.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53988e+03 2.44233e+04 1.81732e+04 1.90543e+02 3.47408e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59802e+04 -2.17322e+03 -2.58560e+05 6.31079e+02 -1.43320e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61657e+04 -8.71547e+04 2.54648e+05 3.00631e+02 6.98172e+01 Constr. rmsd 3.02575e-06 DD step 9029999 vol min/aver 0.323 load imb.: force 19.8% pme mesh/force 1.014 Step Time 9030000 18060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.79898e+03 2.49436e+04 1.80249e+04 2.23270e+02 3.37070e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59544e+04 -2.51318e+03 -2.58169e+05 6.30698e+02 -1.42735e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60150e+04 -8.67203e+04 2.54783e+05 2.99825e+02 -4.97212e+02 Constr. rmsd 2.93667e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9030999 vol min/aver 0.343! load imb.: force 18.0% pme mesh/force 1.044 Step Time 9031000 18062.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43424e+03 2.48046e+04 1.79823e+04 1.96227e+02 3.42758e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61652e+04 -2.53166e+03 -2.58350e+05 6.74251e+02 -1.43197e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56420e+04 -8.75552e+04 2.54728e+05 2.97828e+02 2.33469e+02 Constr. rmsd 3.18141e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9031999 vol min/aver 0.334! load imb.: force 15.3% pme mesh/force 1.089 Step Time 9032000 18064.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55283e+03 2.45474e+04 1.80693e+04 1.82391e+02 3.45661e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61141e+04 -2.40879e+03 -2.58636e+05 6.36991e+02 -1.43486e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58618e+04 -8.76238e+04 2.54627e+05 2.99004e+02 1.71932e+02 Constr. rmsd 3.04899e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9032999 vol min/aver 0.299! load imb.: force 17.2% pme mesh/force 1.101 Step Time 9033000 18066.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54042e+03 2.44074e+04 1.80700e+04 1.97204e+02 3.37392e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59531e+04 -2.24031e+03 -2.58201e+05 6.21837e+02 -1.43278e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43456e+04 -8.89320e+04 2.54731e+05 2.90889e+02 -6.16348e+01 Constr. rmsd 2.89221e-06 DD step 9033999 vol min/aver 0.310 load imb.: force 17.9% pme mesh/force 1.066 Step Time 9034000 18068.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37157e+03 2.44148e+04 1.80940e+04 1.99879e+02 3.40783e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61166e+04 -1.44278e+03 -2.59434e+05 6.19925e+02 -1.43652e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52875e+04 -8.83648e+04 2.54581e+05 2.95930e+02 -2.70578e+02 Constr. rmsd 3.01754e-06 DD step 9034999 vol min/aver 0.312 load imb.: force 11.8% pme mesh/force 1.087 Step Time 9035000 18070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48308e+03 2.42491e+04 1.80394e+04 1.77389e+02 3.46281e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62164e+04 -2.07271e+03 -2.59585e+05 6.32087e+02 -1.44398e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46671e+04 -8.97304e+04 2.54568e+05 2.92610e+02 1.51092e+02 Constr. rmsd 2.93751e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9035999 vol min/aver 0.342! load imb.: force 22.3% pme mesh/force 0.990 Step Time 9036000 18072.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52867e+03 2.44157e+04 1.81285e+04 1.68096e+02 3.39466e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61177e+04 -2.56263e+03 -2.59406e+05 6.23144e+02 -1.44592e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60901e+04 -8.85018e+04 2.54694e+05 3.00226e+02 -3.60845e+02 Constr. rmsd 3.01641e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9036999 vol min/aver 0.246! load imb.: force 16.5% pme mesh/force 1.088 Step Time 9037000 18074.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62606e+03 2.46318e+04 1.80114e+04 1.93694e+02 3.46644e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64062e+04 -2.14007e+03 -2.58820e+05 6.51289e+02 -1.42973e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51656e+04 -8.78078e+04 2.54678e+05 2.95278e+02 5.07827e+01 Constr. rmsd 2.99216e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9037999 vol min/aver 0.280! load imb.: force 10.9% pme mesh/force 1.134 Step Time 9038000 18076.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37008e+03 2.42824e+04 1.79610e+04 1.91281e+02 3.39751e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61503e+04 -2.72440e+03 -2.58365e+05 6.36642e+02 -1.44100e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53624e+04 -8.87373e+04 2.54715e+05 2.96331e+02 -2.27825e+02 Constr. rmsd 3.04114e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9038999 vol min/aver 0.308! load imb.: force 18.7% pme mesh/force 1.042 Step Time 9039000 18078.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61772e+03 2.42898e+04 1.81221e+04 1.96525e+02 3.34776e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60122e+04 -1.90393e+03 -2.59156e+05 6.25160e+02 -1.43848e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60250e+04 -8.78232e+04 2.54898e+05 2.99878e+02 -1.79265e+00 Constr. rmsd 2.96527e-06 DD step 9039999 vol min/aver 0.332 load imb.: force 10.1% pme mesh/force 1.118 Step Time 9040000 18080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40738e+03 2.42293e+04 1.79955e+04 2.03554e+02 3.48362e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62179e+04 -1.96176e+03 -2.59233e+05 5.96164e+02 -1.44061e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53153e+04 -8.87460e+04 2.55032e+05 2.96079e+02 3.25063e+02 Constr. rmsd 3.02076e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9040999 vol min/aver 0.347! load imb.: force 14.1% pme mesh/force 1.333 Step Time 9041000 18082.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47922e+03 2.44222e+04 1.81180e+04 1.58421e+02 3.49996e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64062e+04 -2.21203e+03 -2.59648e+05 6.32164e+02 -1.44143e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50133e+04 -8.91300e+04 2.55016e+05 2.94463e+02 -1.97257e+02 Constr. rmsd 2.94649e-06 DD step 9041999 vol min/aver 0.338 load imb.: force 10.1% pme mesh/force 1.109 Step Time 9042000 18084.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36663e+03 2.43471e+04 1.80454e+04 1.74236e+02 3.39895e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62852e+04 -2.16810e+03 -2.59264e+05 6.61956e+02 -1.44153e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53213e+04 -8.88313e+04 2.55171e+05 2.96111e+02 1.53678e+02 Constr. rmsd 2.80857e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9042999 vol min/aver 0.350! load imb.: force 22.5% pme mesh/force 0.975 Step Time 9043000 18086.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29940e+03 2.41341e+04 1.81839e+04 1.83910e+02 3.56948e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64179e+04 -2.28207e+03 -2.59256e+05 6.31607e+02 -1.44118e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49465e+04 -8.91711e+04 2.55103e+05 2.94106e+02 6.65903e+01 Constr. rmsd 2.95610e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9043999 vol min/aver 0.339! load imb.: force 18.1% pme mesh/force 1.004 Step Time 9044000 18088.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33152e+03 2.42938e+04 1.80868e+04 1.95437e+02 3.51967e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61176e+04 -2.73237e+03 -2.58847e+05 6.04303e+02 -1.44430e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50283e+04 -8.94015e+04 2.55140e+05 2.94543e+02 4.52384e+02 Constr. rmsd 2.98957e-06 DD step 9044999 vol min/aver 0.332 load imb.: force 12.6% pme mesh/force 1.086 Step Time 9045000 18090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52729e+03 2.42153e+04 1.78704e+04 1.83313e+02 3.55588e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60739e+04 -1.81729e+03 -2.59719e+05 6.42650e+02 -1.44468e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58865e+04 -8.85810e+04 2.55177e+05 2.99137e+02 4.50395e+02 Constr. rmsd 3.06074e-06 DD step 9045999 vol min/aver 0.333 load imb.: force 20.9% pme mesh/force 1.034 Step Time 9046000 18092.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52401e+03 2.42922e+04 1.80395e+04 1.71073e+02 3.40587e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62115e+04 -1.26972e+03 -2.59636e+05 6.31840e+02 -1.43629e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63257e+04 -8.73036e+04 2.55162e+05 3.01488e+02 3.75853e+02 Constr. rmsd 3.18762e-06 DD step 9046999 vol min/aver 0.342 load imb.: force 17.8% pme mesh/force 1.073 Step Time 9047000 18094.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52175e+03 2.40843e+04 1.80115e+04 2.03053e+02 3.49739e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63548e+04 -2.33543e+03 -2.58709e+05 5.80133e+02 -1.43792e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48936e+04 -8.88979e+04 2.55282e+05 2.93822e+02 1.84563e+02 Constr. rmsd 3.04630e-06 DD step 9047999 vol min/aver 0.348 load imb.: force 28.1% pme mesh/force 1.005 Step Time 9048000 18096.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32004e+03 2.45742e+04 1.79089e+04 1.98100e+02 3.46491e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61957e+04 -2.76062e+03 -2.57908e+05 6.31547e+02 -1.43375e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46244e+04 -8.87503e+04 2.55253e+05 2.92381e+02 6.76204e+01 Constr. rmsd 3.11276e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9048999 vol min/aver 0.275! load imb.: force 18.6% pme mesh/force 1.002 Step Time 9049000 18098.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42652e+03 2.39107e+04 1.80986e+04 1.92338e+02 3.51378e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62176e+04 -2.04690e+03 -2.59783e+05 6.25918e+02 -1.44844e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47574e+04 -9.00867e+04 2.55363e+05 2.93093e+02 2.53263e+02 Constr. rmsd 2.95282e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9049999 vol min/aver 0.394! load imb.: force 24.1% pme mesh/force 0.983 Step Time 9050000 18100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47224e+03 2.44440e+04 1.80536e+04 2.02596e+02 3.46937e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62741e+04 -2.03182e+03 -2.59571e+05 6.22711e+02 -1.44064e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55221e+04 -8.85424e+04 2.55328e+05 2.97186e+02 1.38961e+02 Constr. rmsd 3.01224e-06 DD step 9050999 vol min/aver 0.274 load imb.: force 23.1% pme mesh/force 1.104 Step Time 9051000 18102.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46574e+03 2.44427e+04 1.82453e+04 1.85425e+02 3.49051e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60175e+04 -1.92041e+03 -2.59073e+05 6.18834e+02 -1.43528e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57332e+04 -8.77944e+04 2.55349e+05 2.98316e+02 3.50709e+02 Constr. rmsd 2.98542e-06 DD step 9051999 vol min/aver 0.282 load imb.: force 8.2% pme mesh/force 1.098 Step Time 9052000 18104.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61489e+03 2.43844e+04 1.80694e+04 2.15226e+02 3.48700e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61601e+04 -1.37904e+03 -2.59508e+05 6.23130e+02 -1.43333e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56160e+04 -8.77170e+04 2.55460e+05 2.97689e+02 6.61083e+02 Constr. rmsd 3.05693e-06 DD step 9052999 vol min/aver 0.319 load imb.: force 23.1% pme mesh/force 0.980 Step Time 9053000 18106.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54652e+03 2.43374e+04 1.80108e+04 1.90625e+02 3.44026e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61460e+04 -2.21520e+03 -2.58685e+05 6.01421e+02 -1.43627e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56201e+04 -8.80066e+04 2.55498e+05 2.97711e+02 1.72860e+02 Constr. rmsd 3.05468e-06 DD step 9053999 vol min/aver 0.316 load imb.: force 14.2% pme mesh/force 0.985 Step Time 9054000 18108.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45158e+03 2.45393e+04 1.81265e+04 2.05278e+02 3.43682e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62895e+04 -2.41405e+03 -2.59202e+05 6.15775e+02 -1.43951e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55301e+04 -8.84213e+04 2.55560e+05 2.97229e+02 -3.33137e+02 Constr. rmsd 2.93682e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9054999 vol min/aver 0.261! load imb.: force 18.5% pme mesh/force 1.014 Step Time 9055000 18110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39914e+03 2.42093e+04 1.80275e+04 1.54141e+02 3.50314e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61139e+04 -2.31091e+03 -2.60006e+05 6.06839e+02 -1.45303e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47987e+04 -9.05042e+04 2.55654e+05 2.93314e+02 -7.38672e+01 Constr. rmsd 2.98009e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9055999 vol min/aver 0.294! load imb.: force 24.4% pme mesh/force 1.086 Step Time 9056000 18112.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67433e+03 2.38189e+04 1.80320e+04 2.01526e+02 3.33356e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62043e+04 -1.77606e+03 -2.60710e+05 6.28744e+02 -1.45593e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48006e+04 -9.07924e+04 2.55620e+05 2.93325e+02 -3.50538e+02 Constr. rmsd 3.05873e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9056999 vol min/aver 0.282! load imb.: force 11.5% pme mesh/force 1.049 Step Time 9057000 18114.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37122e+03 2.44491e+04 1.80886e+04 1.87884e+02 3.33052e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58896e+04 -2.42878e+03 -2.59078e+05 6.40327e+02 -1.44549e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44698e+04 -9.00795e+04 2.55454e+05 2.91554e+02 -3.14200e+02 Constr. rmsd 3.07953e-06 DD step 9057999 vol min/aver 0.312 load imb.: force 8.5% pme mesh/force 1.113 Step Time 9058000 18116.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54435e+03 2.42077e+04 1.78867e+04 1.86387e+02 3.37477e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61099e+04 -1.64372e+03 -2.59968e+05 6.48517e+02 -1.44654e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49601e+04 -8.96936e+04 2.55544e+05 2.94178e+02 -3.26869e+01 Constr. rmsd 3.11992e-06 DD step 9058999 vol min/aver 0.303 load imb.: force 9.4% pme mesh/force 1.098 Step Time 9059000 18118.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48247e+03 2.43592e+04 1.79627e+04 1.82145e+02 3.29629e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59675e+04 -2.20597e+03 -2.58776e+05 6.76088e+02 -1.44056e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48354e+04 -8.92201e+04 2.55648e+05 2.93511e+02 -7.31057e+02 Constr. rmsd 2.97320e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 9059999 vol min/aver 0.294! load imb.: force 10.3% pme mesh/force 1.084 Step Time 9060000 18120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47856e+03 2.42709e+04 1.78938e+04 1.58781e+02 3.37531e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61849e+04 -2.21807e+03 -2.58885e+05 6.08535e+02 -1.44132e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54102e+04 -8.87220e+04 2.55754e+05 2.96587e+02 -2.89463e+02 Constr. rmsd 2.96018e-06 DD step 9060999 vol min/aver 0.308 load imb.: force 12.3% pme mesh/force 1.122 Step Time 9061000 18122.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.74138e+03 2.43649e+04 1.80472e+04 2.28762e+02 3.32482e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62830e+04 -1.63260e+03 -2.59847e+05 5.66268e+02 -1.43923e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59315e+04 -8.79915e+04 2.55955e+05 2.99378e+02 2.30159e+02 Constr. rmsd 3.12888e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9061999 vol min/aver 0.298! load imb.: force 12.6% pme mesh/force 1.103 Step Time 9062000 18124.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51236e+03 2.48380e+04 1.79847e+04 1.67351e+02 3.38148e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63445e+04 -1.90017e+03 -2.59354e+05 5.94839e+02 -1.43430e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52170e+04 -8.82135e+04 2.55922e+05 2.95553e+02 -3.38470e+01 Constr. rmsd 2.97121e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 9062999 vol min/aver 0.294! load imb.: force 10.4% pme mesh/force 1.106 Step Time 9063000 18126.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56589e+03 2.49362e+04 1.81931e+04 1.85593e+02 3.38732e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62680e+04 -2.30087e+03 -2.59042e+05 6.51474e+02 -1.43155e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56749e+04 -8.74804e+04 2.55916e+05 2.98004e+02 -2.96072e+00 Constr. rmsd 2.98720e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9063999 vol min/aver 0.299! load imb.: force 8.8% pme mesh/force 1.112 Step Time 9064000 18128.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55471e+03 2.46542e+04 1.81257e+04 1.85177e+02 3.35474e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62249e+04 -1.96591e+03 -2.58698e+05 6.24787e+02 -1.42940e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62977e+04 -8.66420e+04 2.55982e+05 3.01338e+02 1.49614e+02 Constr. rmsd 3.04498e-06 DD step 9064999 vol min/aver 0.311 load imb.: force 9.5% pme mesh/force 1.103 Step Time 9065000 18130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49528e+03 2.45084e+04 1.80464e+04 2.11340e+02 3.36400e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62386e+04 -2.15447e+03 -2.59713e+05 6.04262e+02 -1.44399e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64454e+04 -8.79532e+04 2.56056e+05 3.02128e+02 -8.20298e+01 Constr. rmsd 3.08688e-06 DD step 9065999 vol min/aver 0.298 load imb.: force 12.2% pme mesh/force 1.156 Step Time 9066000 18132.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56212e+03 2.45152e+04 1.80379e+04 1.88835e+02 3.41271e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62684e+04 -2.88052e+03 -2.58148e+05 6.32054e+02 -1.43411e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52147e+04 -8.81965e+04 2.56210e+05 2.95541e+02 3.34082e+02 Constr. rmsd 3.13514e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 9066999 vol min/aver 0.306! load imb.: force 9.9% pme mesh/force 1.120 Step Time 9067000 18134.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48555e+03 2.45161e+04 1.80137e+04 1.77621e+02 3.46598e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63415e+04 -2.72295e+03 -2.58822e+05 6.25127e+02 -1.43919e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50729e+04 -8.88463e+04 2.56169e+05 2.94782e+02 1.65333e+02 Constr. rmsd 2.93990e-06 DD step 9067999 vol min/aver 0.308 load imb.: force 12.5% pme mesh/force 1.114 Step Time 9068000 18136.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45568e+03 2.42499e+04 1.81326e+04 1.87066e+02 3.50533e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64687e+04 -2.24859e+03 -2.59616e+05 6.45394e+02 -1.44220e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53747e+04 -8.88452e+04 2.56106e+05 2.96397e+02 2.18187e+02 Constr. rmsd 3.00239e-06 DD step 9068999 vol min/aver 0.318 load imb.: force 9.7% pme mesh/force 1.124 Step Time 9069000 18138.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53159e+03 2.43814e+04 1.82475e+04 2.21294e+02 3.62739e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60205e+04 -2.49137e+03 -2.58030e+05 6.26960e+02 -1.42865e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57858e+04 -8.70788e+04 2.56059e+05 2.98598e+02 -1.10493e+02 Constr. rmsd 3.01981e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9069999 vol min/aver 0.324! load imb.: force 11.9% pme mesh/force 1.069 Step Time 9070000 18140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41854e+03 2.45505e+04 1.80606e+04 1.87772e+02 3.49787e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59862e+04 -2.05667e+03 -2.57967e+05 6.02867e+02 -1.42719e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60429e+04 -8.66760e+04 2.56014e+05 2.99974e+02 3.19150e+02 Constr. rmsd 2.97536e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 9070999 vol min/aver 0.329! load imb.: force 19.4% pme mesh/force 1.000 Step Time 9071000 18142.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67568e+03 2.44092e+04 1.81759e+04 1.90678e+02 3.41964e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61164e+04 -2.51865e+03 -2.57930e+05 5.95122e+02 -1.42866e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61644e+04 -8.67012e+04 2.56041e+05 3.00624e+02 -3.17209e+02 Constr. rmsd 3.00249e-06 DD step 9071999 vol min/aver 0.321 load imb.: force 8.0% pme mesh/force 1.094 Step Time 9072000 18144.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44333e+03 2.42893e+04 1.81644e+04 1.93199e+02 3.52612e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61227e+04 -2.48018e+03 -2.58249e+05 5.93745e+02 -1.43396e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54701e+04 -8.79261e+04 2.56268e+05 2.96908e+02 1.48753e+01 Constr. rmsd 3.03882e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9072999 vol min/aver 0.311! load imb.: force 8.4% pme mesh/force 1.089 Step Time 9073000 18146.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48739e+03 2.43750e+04 1.82590e+04 1.94016e+02 3.46984e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61153e+04 -1.89874e+03 -2.59043e+05 6.08723e+02 -1.43432e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61177e+04 -8.73144e+04 2.56283e+05 3.00374e+02 1.45220e+01 Constr. rmsd 2.98341e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9073999 vol min/aver 0.313! load imb.: force 10.1% pme mesh/force 1.109 Step Time 9074000 18148.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62570e+03 2.45810e+04 1.82925e+04 1.84401e+02 3.30581e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59397e+04 -2.61507e+03 -2.59294e+05 6.01632e+02 -1.44379e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53016e+04 -8.90771e+04 2.56555e+05 2.96006e+02 -5.08445e+02 Constr. rmsd 3.00027e-06 DD step 9074999 vol min/aver 0.316 load imb.: force 8.3% pme mesh/force 1.105 Step Time 9075000 18150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52727e+03 2.43926e+04 1.79925e+04 1.91189e+02 3.45530e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63464e+04 -2.03598e+03 -2.59955e+05 6.25692e+02 -1.44460e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51461e+04 -8.93137e+04 2.56610e+05 2.95174e+02 2.27314e+02 Constr. rmsd 2.94293e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9075999 vol min/aver 0.334! load imb.: force 9.6% pme mesh/force 1.112 Step Time 9076000 18152.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61429e+03 2.49089e+04 1.79673e+04 1.98011e+02 3.43409e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62896e+04 -2.34890e+03 -2.59393e+05 6.32347e+02 -1.43698e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60724e+04 -8.76251e+04 2.56774e+05 3.00132e+02 4.51964e+02 Constr. rmsd 3.10590e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9076999 vol min/aver 0.304! load imb.: force 11.6% pme mesh/force 1.089 Step Time 9077000 18154.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54060e+03 2.43723e+04 1.81037e+04 2.01913e+02 3.48566e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63139e+04 -3.17595e+03 -2.58198e+05 6.64312e+02 -1.43691e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62227e+04 -8.74684e+04 2.56706e+05 3.00936e+02 2.47983e+02 Constr. rmsd 3.19765e-06 DD step 9077999 vol min/aver 0.311 load imb.: force 10.6% pme mesh/force 1.065 Step Time 9078000 18156.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49754e+03 2.43843e+04 1.81507e+04 1.64754e+02 3.43271e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59099e+04 -2.14568e+03 -2.58907e+05 6.62835e+02 -1.43850e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51323e+04 -8.87182e+04 2.56706e+05 2.95100e+02 2.53993e+02 Constr. rmsd 2.98893e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9078999 vol min/aver 0.333! load imb.: force 9.2% pme mesh/force 1.149 Step Time 9079000 18158.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.76069e+03 2.43708e+04 1.82468e+04 1.81700e+02 3.40993e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63554e+04 -1.70995e+03 -2.60420e+05 6.12549e+02 -1.44192e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50568e+04 -8.91354e+04 2.56790e+05 2.94696e+02 8.42274e+01 Constr. rmsd 2.93790e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9079999 vol min/aver 0.337! load imb.: force 13.6% pme mesh/force 1.110 Step Time 9080000 18160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46348e+03 2.41864e+04 1.79669e+04 2.29549e+02 3.39589e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62407e+04 -2.29401e+03 -2.59536e+05 6.37222e+02 -1.44710e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43407e+04 -9.03697e+04 2.56602e+05 2.90862e+02 -4.26417e+02 Constr. rmsd 2.92391e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9080999 vol min/aver 0.339! load imb.: force 9.6% pme mesh/force 1.132 Step Time 9081000 18162.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40403e+03 2.45884e+04 1.78535e+04 1.93795e+02 3.42175e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62895e+04 -2.29788e+03 -2.59279e+05 6.05384e+02 -1.44221e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50234e+04 -8.91973e+04 2.56598e+05 2.94517e+02 2.16180e+02 Constr. rmsd 2.94271e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9081999 vol min/aver 0.318! load imb.: force 11.2% pme mesh/force 1.112 Step Time 9082000 18164.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59278e+03 2.44381e+04 1.81576e+04 1.65091e+02 3.34041e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62911e+04 -2.47726e+03 -2.59290e+05 6.16512e+02 -1.44165e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54960e+04 -8.86692e+04 2.56688e+05 2.97046e+02 -5.70677e+02 Constr. rmsd 2.91615e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9082999 vol min/aver 0.331! load imb.: force 8.6% pme mesh/force 1.114 Step Time 9083000 18166.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51277e+03 2.42744e+04 1.79569e+04 1.72302e+02 3.47232e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63718e+04 -1.99264e+03 -2.60710e+05 6.22405e+02 -1.45319e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48614e+04 -9.04579e+04 2.56918e+05 2.93650e+02 4.55502e+02 Constr. rmsd 3.03971e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9083999 vol min/aver 0.325! load imb.: force 12.6% pme mesh/force 1.100 Step Time 9084000 18168.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57493e+03 2.45145e+04 1.80108e+04 1.86087e+02 3.41485e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63383e+04 -1.79127e+03 -2.60452e+05 6.07317e+02 -1.44597e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57536e+04 -8.88429e+04 2.56936e+05 2.98425e+02 2.35857e+02 Constr. rmsd 3.03312e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9084999 vol min/aver 0.326! load imb.: force 9.1% pme mesh/force 1.093 Step Time 9085000 18170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51902e+03 2.43738e+04 1.78559e+04 1.78030e+02 3.54433e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64390e+04 -2.19225e+03 -2.59851e+05 6.07214e+02 -1.44526e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50899e+04 -8.94359e+04 2.56926e+05 2.94873e+02 7.98589e+02 Constr. rmsd 2.93353e-06 DD step 9085999 vol min/aver 0.323 load imb.: force 8.9% pme mesh/force 1.139 Step Time 9086000 18172.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51513e+03 2.41607e+04 1.80220e+04 1.67031e+02 3.39180e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63660e+04 -2.69992e+03 -2.58387e+05 6.37323e+02 -1.43827e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52566e+04 -8.85708e+04 2.56945e+05 2.95765e+02 -1.57981e+02 Constr. rmsd 3.04229e-06 DD step 9086999 vol min/aver 0.330 load imb.: force 10.0% pme mesh/force 1.085 Step Time 9087000 18174.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57170e+03 2.39314e+04 1.80233e+04 2.01261e+02 3.42217e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61222e+04 -2.21722e+03 -2.59752e+05 6.03951e+02 -1.45093e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52739e+04 -8.98194e+04 2.56948e+05 2.95858e+02 -5.50525e+01 Constr. rmsd 2.93704e-06 DD step 9087999 vol min/aver 0.322 load imb.: force 8.0% pme mesh/force 1.164 Step Time 9088000 18176.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40817e+03 2.43661e+04 1.79025e+04 1.96765e+02 3.52683e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61497e+04 -1.89201e+03 -2.59702e+05 6.61382e+02 -1.44383e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54738e+04 -8.89089e+04 2.56947e+05 2.96927e+02 2.85810e+02 Constr. rmsd 2.98010e-06 DD step 9088999 vol min/aver 0.317 load imb.: force 11.8% pme mesh/force 1.113 Step Time 9089000 18178.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48095e+03 2.42381e+04 1.80122e+04 1.72612e+02 3.54777e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65265e+04 -2.52214e+03 -2.58768e+05 6.19318e+02 -1.43693e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51044e+04 -8.85882e+04 2.56768e+05 2.94950e+02 4.12263e+02 Constr. rmsd 3.00319e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9089999 vol min/aver 0.312! load imb.: force 9.2% pme mesh/force 1.186 Step Time 9090000 18180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48535e+03 2.46914e+04 1.80951e+04 1.32838e+02 3.50244e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62273e+04 -2.46252e+03 -2.58632e+05 6.10562e+02 -1.43349e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55260e+04 -8.78229e+04 2.56804e+05 2.97207e+02 -3.41330e+01 Constr. rmsd 3.09012e-06 DD step 9090999 vol min/aver 0.309 load imb.: force 10.1% pme mesh/force 1.102 Step Time 9091000 18182.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38692e+03 2.42981e+04 1.80117e+04 1.99617e+02 3.54283e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62741e+04 -1.95063e+03 -2.59401e+05 6.29377e+02 -1.44009e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54022e+04 -8.86070e+04 2.56885e+05 2.96545e+02 3.68743e+02 Constr. rmsd 3.00979e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9091999 vol min/aver 0.283! load imb.: force 11.1% pme mesh/force 1.154 Step Time 9092000 18184.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40476e+03 2.45527e+04 1.78344e+04 1.58986e+02 3.40345e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62837e+04 -1.63822e+03 -2.59380e+05 6.18719e+02 -1.43761e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49589e+04 -8.88023e+04 2.56874e+05 2.94172e+02 -2.77169e+01 Constr. rmsd 3.00957e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9092999 vol min/aver 0.286! load imb.: force 9.9% pme mesh/force 1.095 Step Time 9093000 18186.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59137e+03 2.43808e+04 1.77427e+04 1.76148e+02 3.43758e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66679e+04 -1.68798e+03 -2.59468e+05 6.31823e+02 -1.43528e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47709e+04 -8.87567e+04 2.56912e+05 2.93166e+02 -2.80629e+02 Constr. rmsd 2.98179e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9093999 vol min/aver 0.301! load imb.: force 11.9% pme mesh/force 1.111 Step Time 9094000 18188.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26834e+03 2.41362e+04 1.78853e+04 1.68500e+02 3.47014e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63891e+04 -1.95497e+03 -2.59932e+05 6.35524e+02 -1.44934e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47164e+04 -9.02176e+04 2.56948e+05 2.92874e+02 -2.90419e+02 Constr. rmsd 2.86893e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9094999 vol min/aver 0.289! load imb.: force 11.7% pme mesh/force 1.082 Step Time 9095000 18190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54532e+03 2.44727e+04 1.78800e+04 1.70422e+02 3.48434e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66540e+04 -2.51694e+03 -2.58635e+05 6.42125e+02 -1.43303e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46803e+04 -8.86225e+04 2.57042e+05 2.92680e+02 -1.99023e+02 Constr. rmsd 3.16835e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9095999 vol min/aver 0.311! load imb.: force 10.0% pme mesh/force 1.156 Step Time 9096000 18192.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37964e+03 2.44704e+04 1.79296e+04 1.76211e+02 3.44316e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61810e+04 -2.03074e+03 -2.58809e+05 5.57758e+02 -1.43702e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54196e+04 -8.82827e+04 2.57057e+05 2.96637e+02 3.63087e+02 Constr. rmsd 3.06268e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9096999 vol min/aver 0.326! load imb.: force 12.7% pme mesh/force 1.115 Step Time 9097000 18194.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46888e+03 2.43057e+04 1.80020e+04 1.87028e+02 3.42385e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62647e+04 -2.06303e+03 -2.58896e+05 6.01724e+02 -1.43705e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49482e+04 -8.87573e+04 2.57041e+05 2.94114e+02 1.44397e+02 Constr. rmsd 2.96095e-06 DD step 9097999 vol min/aver 0.311 load imb.: force 9.4% pme mesh/force 1.089 Step Time 9098000 18196.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54389e+03 2.43274e+04 1.78251e+04 1.55028e+02 3.46125e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59861e+04 -1.85502e+03 -2.59557e+05 5.87721e+02 -1.44526e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49982e+04 -8.95275e+04 2.56993e+05 2.94382e+02 -1.04538e+02 Constr. rmsd 3.04563e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 9098999 vol min/aver 0.326! load imb.: force 10.6% pme mesh/force 1.131 Step Time 9099000 18198.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38053e+03 2.47902e+04 1.78922e+04 1.88872e+02 3.36196e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60953e+04 -1.96752e+03 -2.59143e+05 6.15727e+02 -1.43786e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48213e+04 -8.89643e+04 2.57302e+05 2.93435e+02 8.23698e+01 Constr. rmsd 3.07628e-06 DD step 9099999 vol min/aver 0.315 load imb.: force 11.2% pme mesh/force 1.121 Step Time 9100000 18200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65558e+03 2.44113e+04 1.79219e+04 1.99747e+02 3.41112e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61374e+04 -2.52559e+03 -2.58421e+05 6.43435e+02 -1.43566e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56693e+04 -8.78967e+04 2.57326e+05 2.97974e+02 -2.82723e+02 Constr. rmsd 3.10177e-06 DD step 9100999 vol min/aver 0.296 load imb.: force 13.3% pme mesh/force 1.106 Step Time 9101000 18202.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64855e+03 2.46488e+04 1.78816e+04 1.83116e+02 3.43219e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61468e+04 -2.86856e+03 -2.57915e+05 5.71205e+02 -1.43272e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49919e+04 -8.82796e+04 2.57438e+05 2.94349e+02 3.18025e+02 Constr. rmsd 2.81482e-06 DD step 9101999 vol min/aver 0.310 load imb.: force 12.6% pme mesh/force 1.112 Step Time 9102000 18204.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47009e+03 2.46147e+04 1.78374e+04 1.78890e+02 3.42672e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62032e+04 -2.63102e+03 -2.58605e+05 6.10102e+02 -1.43895e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54169e+04 -8.84781e+04 2.57514e+05 2.96623e+02 1.68873e+02 Constr. rmsd 3.10647e-06 DD step 9102999 vol min/aver 0.324 load imb.: force 12.3% pme mesh/force 1.104 Step Time 9103000 18206.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45353e+03 2.45676e+04 1.79195e+04 2.32216e+02 3.40590e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60024e+04 -2.02559e+03 -2.59399e+05 6.41132e+02 -1.44203e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58712e+04 -8.83316e+04 2.57612e+05 2.99055e+02 2.89772e+02 Constr. rmsd 2.99226e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9103999 vol min/aver 0.330! load imb.: force 11.3% pme mesh/force 1.142 Step Time 9104000 18208.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53260e+03 2.42847e+04 1.79041e+04 2.04880e+02 3.36004e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60008e+04 -2.65424e+03 -2.58724e+05 6.10097e+02 -1.44481e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55190e+04 -8.89616e+04 2.57554e+05 2.97170e+02 -2.81207e+02 Constr. rmsd 3.14746e-06 DD step 9104999 vol min/aver 0.325 load imb.: force 13.2% pme mesh/force 1.064 Step Time 9105000 18210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68096e+03 2.47420e+04 1.81640e+04 1.59529e+02 3.42335e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60633e+04 -2.58022e+03 -2.58257e+05 6.23011e+02 -1.42981e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62151e+04 -8.67655e+04 2.57681e+05 3.00896e+02 -8.41996e+02 Constr. rmsd 3.05822e-06 DD step 9105999 vol min/aver 0.313 load imb.: force 12.0% pme mesh/force 1.099 Step Time 9106000 18212.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60104e+03 2.42819e+04 1.79935e+04 1.81311e+02 3.43860e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60174e+04 -2.51080e+03 -2.58740e+05 5.85000e+02 -1.44152e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58543e+04 -8.82976e+04 2.57644e+05 2.98964e+02 -1.78089e+02 Constr. rmsd 3.05884e-06 DD step 9106999 vol min/aver 0.322 load imb.: force 12.3% pme mesh/force 1.115 Step Time 9107000 18214.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51408e+03 2.43180e+04 1.80576e+04 2.10049e+02 3.50388e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61954e+04 -1.86882e+03 -2.59659e+05 6.09080e+02 -1.44120e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54992e+04 -8.86208e+04 2.57641e+05 2.97063e+02 3.72486e+02 Constr. rmsd 2.95932e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9107999 vol min/aver 0.328! load imb.: force 10.8% pme mesh/force 1.109 Step Time 9108000 18216.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56331e+03 2.47910e+04 1.81784e+04 1.93604e+02 3.29988e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57227e+04 -1.95999e+03 -2.59480e+05 5.95424e+02 -1.44095e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48809e+04 -8.92144e+04 2.57815e+05 2.93754e+02 -2.03816e+02 Constr. rmsd 2.90056e-06 DD step 9108999 vol min/aver 0.344 load imb.: force 9.9% pme mesh/force 1.087 Step Time 9109000 18218.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50753e+03 2.44405e+04 1.79670e+04 2.15189e+02 3.33230e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59327e+04 -2.51220e+03 -2.58941e+05 6.16669e+02 -1.44441e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45545e+04 -8.98864e+04 2.57726e+05 2.92007e+02 -2.41663e+02 Constr. rmsd 2.97561e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9109999 vol min/aver 0.318! load imb.: force 12.4% pme mesh/force 1.097 Step Time 9110000 18220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32344e+03 2.42697e+04 1.79460e+04 1.44388e+02 3.32487e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59267e+04 -2.77986e+03 -2.58013e+05 6.10200e+02 -1.44247e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57380e+04 -8.85094e+04 2.57747e+05 2.98342e+02 -4.62864e+01 Constr. rmsd 3.04552e-06 DD step 9110999 vol min/aver 0.333 load imb.: force 9.9% pme mesh/force 1.104 Step Time 9111000 18222.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42931e+03 2.45559e+04 1.79294e+04 1.53958e+02 3.39236e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60689e+04 -3.01681e+03 -2.58465e+05 6.09787e+02 -1.44342e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49218e+04 -8.94204e+04 2.57992e+05 2.93973e+02 -2.38960e+01 Constr. rmsd 3.08524e-06 DD step 9111999 vol min/aver 0.324 load imb.: force 11.8% pme mesh/force 1.100 Step Time 9112000 18224.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52128e+03 2.40897e+04 1.80618e+04 1.64458e+02 3.40992e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61461e+04 -2.13412e+03 -2.59492e+05 5.91375e+02 -1.44642e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50857e+04 -8.95561e+04 2.57980e+05 2.94850e+02 8.96198e+01 Constr. rmsd 3.02384e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9112999 vol min/aver 0.336! load imb.: force 14.2% pme mesh/force 1.108 Step Time 9113000 18226.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22927e+03 2.45944e+04 1.79952e+04 2.05472e+02 3.41277e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59915e+04 -1.88790e+03 -2.59214e+05 5.95917e+02 -1.44077e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46364e+04 -8.94410e+04 2.57886e+05 2.92445e+02 1.30063e+02 Constr. rmsd 2.92924e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9113999 vol min/aver 0.336! load imb.: force 8.8% pme mesh/force 1.127 Step Time 9114000 18228.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49750e+03 2.47459e+04 1.80988e+04 2.34868e+02 3.35196e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59040e+04 -2.40831e+03 -2.58877e+05 5.82008e+02 -1.43870e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53466e+04 -8.85238e+04 2.58027e+05 2.96247e+02 -3.66576e+02 Constr. rmsd 2.96899e-06 DD step 9114999 vol min/aver 0.309 load imb.: force 12.3% pme mesh/force 1.086 Step Time 9115000 18230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41975e+03 2.46929e+04 1.80148e+04 1.96991e+02 3.47862e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59701e+04 -2.32217e+03 -2.58606e+05 6.27210e+02 -1.43528e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55632e+04 -8.79649e+04 2.57947e+05 2.97406e+02 -9.83284e+01 Constr. rmsd 2.98367e-06 DD step 9115999 vol min/aver 0.295 load imb.: force 11.8% pme mesh/force 1.097 Step Time 9116000 18232.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47037e+03 2.41246e+04 1.79765e+04 1.81926e+02 3.34264e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60938e+04 -1.53993e+03 -2.59653e+05 6.13245e+02 -1.44390e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55139e+04 -8.88762e+04 2.57967e+05 2.97142e+02 5.87964e+01 Constr. rmsd 2.97296e-06 DD step 9116999 vol min/aver 0.294 load imb.: force 9.1% pme mesh/force 1.104 Step Time 9117000 18234.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51080e+03 2.43063e+04 1.78623e+04 2.10868e+02 3.39819e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61235e+04 -2.40321e+03 -2.58797e+05 6.40209e+02 -1.44148e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52023e+04 -8.89454e+04 2.57971e+05 2.95475e+02 -9.69046e+01 Constr. rmsd 3.08881e-06 DD step 9117999 vol min/aver 0.306 load imb.: force 11.7% pme mesh/force 1.091 Step Time 9118000 18236.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36950e+03 2.44347e+04 1.81093e+04 1.81364e+02 3.40629e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57804e+04 -1.79908e+03 -2.59726e+05 6.32233e+02 -1.44611e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50886e+04 -8.95228e+04 2.57923e+05 2.94866e+02 -1.67661e+02 Constr. rmsd 2.94320e-06 DD step 9118999 vol min/aver 0.305 load imb.: force 10.4% pme mesh/force 1.089 Step Time 9119000 18238.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43644e+03 2.44639e+04 1.79316e+04 1.66291e+02 3.44032e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58864e+04 -2.22056e+03 -2.58924e+05 5.93694e+02 -1.44226e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45695e+04 -8.96566e+04 2.58043e+05 2.92087e+02 -2.26933e+02 Constr. rmsd 2.94593e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 9119999 vol min/aver 0.303! load imb.: force 10.4% pme mesh/force 1.095 Step Time 9120000 18240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50537e+03 2.41388e+04 1.80486e+04 1.61966e+02 3.61051e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59702e+04 -1.77105e+03 -2.59634e+05 5.50274e+02 -1.44419e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56966e+04 -8.87226e+04 2.58098e+05 2.98120e+02 6.39394e+02 Constr. rmsd 3.00213e-06 DD step 9120999 vol min/aver 0.317 load imb.: force 11.0% pme mesh/force 1.115 Step Time 9121000 18242.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61578e+03 2.42991e+04 1.80407e+04 1.65744e+02 3.43376e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61042e+04 -1.39833e+03 -2.59477e+05 5.72502e+02 -1.43644e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54272e+04 -8.82163e+04 2.58239e+05 2.96678e+02 2.66724e+02 Constr. rmsd 3.00164e-06 DD step 9121999 vol min/aver 0.291 load imb.: force 10.6% pme mesh/force 1.093 Step Time 9122000 18244.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68316e+03 2.41698e+04 1.80880e+04 2.22942e+02 3.45489e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61542e+04 -1.79148e+03 -2.59554e+05 5.76184e+02 -1.43996e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51254e+04 -8.88705e+04 2.58283e+05 2.95063e+02 5.97194e+01 Constr. rmsd 3.02127e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9122999 vol min/aver 0.289! load imb.: force 10.8% pme mesh/force 1.071 Step Time 9123000 18246.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52582e+03 2.43594e+04 1.80695e+04 1.72430e+02 3.56473e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62322e+04 -2.29039e+03 -2.58987e+05 6.10205e+02 -1.43743e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52207e+04 -8.85222e+04 2.58330e+05 2.95573e+02 2.03307e+02 Constr. rmsd 3.00075e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9123999 vol min/aver 0.281! load imb.: force 23.5% pme mesh/force 1.002 Step Time 9124000 18248.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62006e+03 2.43946e+04 1.79352e+04 1.82333e+02 3.24138e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59916e+04 -1.67438e+03 -2.59308e+05 6.14113e+02 -1.44003e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56373e+04 -8.83654e+04 2.58371e+05 2.97803e+02 -2.91779e+02 Constr. rmsd 3.04547e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9124999 vol min/aver 0.296! load imb.: force 11.5% pme mesh/force 1.119 Step Time 9125000 18250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51513e+03 2.45482e+04 1.78896e+04 1.62137e+02 3.36837e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59663e+04 -1.91788e+03 -2.58918e+05 6.00607e+02 -1.43786e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55893e+04 -8.81963e+04 2.58410e+05 2.97546e+02 -9.15063e+01 Constr. rmsd 3.06321e-06 DD step 9125999 vol min/aver 0.321 load imb.: force 9.1% pme mesh/force 1.138 Step Time 9126000 18252.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55579e+03 2.44129e+04 1.80095e+04 1.79206e+02 3.44841e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58561e+04 -2.25225e+03 -2.59200e+05 6.24030e+02 -1.44367e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54928e+04 -8.88738e+04 2.58421e+05 2.97029e+02 -7.83029e+01 Constr. rmsd 3.02031e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9126999 vol min/aver 0.320! load imb.: force 11.5% pme mesh/force 1.056 Step Time 9127000 18254.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58082e+03 2.44007e+04 1.79743e+04 1.72552e+02 3.40839e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58984e+04 -1.76536e+03 -2.59484e+05 6.19364e+02 -1.44195e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55808e+04 -8.86141e+04 2.58427e+05 2.97500e+02 3.70727e+02 Constr. rmsd 3.04687e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9127999 vol min/aver 0.341! load imb.: force 9.4% pme mesh/force 1.125 Step Time 9128000 18256.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60092e+03 2.43086e+04 1.80767e+04 1.94399e+02 3.44061e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59516e+04 -2.11962e+03 -2.58555e+05 5.98293e+02 -1.43504e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55170e+04 -8.79866e+04 2.58466e+05 2.97159e+02 9.15849e+01 Constr. rmsd 3.05935e-06 DD step 9128999 vol min/aver 0.353 load imb.: force 10.5% pme mesh/force 1.119 Step Time 9129000 18258.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33196e+03 2.45722e+04 1.79464e+04 1.82995e+02 3.36391e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59953e+04 -2.09695e+03 -2.58534e+05 5.92938e+02 -1.43646e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59060e+04 -8.77397e+04 2.58399e+05 2.99241e+02 5.13952e+02 Constr. rmsd 3.11272e-06 DD step 9129999 vol min/aver 0.351 load imb.: force 7.5% pme mesh/force 1.143 Step Time 9130000 18260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44318e+03 2.44358e+04 1.80150e+04 2.31701e+02 3.52031e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62163e+04 -2.08676e+03 -2.59459e+05 6.33535e+02 -1.44050e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55221e+04 -8.85275e+04 2.58549e+05 2.97186e+02 1.30406e+02 Constr. rmsd 2.82611e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9130999 vol min/aver 0.355! load imb.: force 8.9% pme mesh/force 1.112 Step Time 9131000 18262.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38521e+03 2.41335e+04 1.79921e+04 1.96091e+02 3.53789e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63245e+04 -2.63789e+03 -2.58489e+05 6.34040e+02 -1.43923e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59288e+04 -8.79945e+04 2.58547e+05 2.99363e+02 -3.21931e+02 Constr. rmsd 2.87565e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 9131999 vol min/aver 0.345! load imb.: force 11.7% pme mesh/force 1.052 Step Time 9132000 18264.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44988e+03 2.43861e+04 1.78456e+04 1.59453e+02 3.29742e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61565e+04 -2.18231e+03 -2.58442e+05 6.40329e+02 -1.43689e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51849e+04 -8.85036e+04 2.58583e+05 2.95381e+02 -8.44513e+01 Constr. rmsd 2.97795e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9132999 vol min/aver 0.344! load imb.: force 10.7% pme mesh/force 1.070 Step Time 9133000 18266.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46447e+03 2.44595e+04 1.81257e+04 1.56415e+02 3.44738e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59932e+04 -1.93570e+03 -2.59345e+05 6.16529e+02 -1.44018e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50423e+04 -8.89753e+04 2.58602e+05 2.94618e+02 1.11896e+02 Constr. rmsd 2.90698e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9133999 vol min/aver 0.316! load imb.: force 8.9% pme mesh/force 1.114 Step Time 9134000 18268.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51383e+03 2.44160e+04 1.80145e+04 1.71831e+02 3.31036e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57712e+04 -2.14545e+03 -2.58966e+05 6.01243e+02 -1.44313e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56208e+04 -8.86921e+04 2.58563e+05 2.97714e+02 -3.59350e+02 Constr. rmsd 3.02875e-06 DD step 9134999 vol min/aver 0.321 load imb.: force 12.5% pme mesh/force 1.075 Step Time 9135000 18270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50281e+03 2.45313e+04 1.77727e+04 1.91547e+02 3.30982e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61511e+04 -2.03269e+03 -2.59237e+05 6.00160e+02 -1.44210e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53182e+04 -8.88922e+04 2.58565e+05 2.96095e+02 -2.53353e+02 Constr. rmsd 3.03655e-06 DD step 9135999 vol min/aver 0.329 load imb.: force 9.3% pme mesh/force 1.118 Step Time 9136000 18272.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60085e+03 2.40083e+04 1.80386e+04 2.02056e+02 3.44620e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63281e+04 -2.74433e+03 -2.58614e+05 6.30910e+02 -1.44104e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48799e+04 -8.92239e+04 2.58668e+05 2.93749e+02 -2.68081e+02 Constr. rmsd 2.89557e-06 DD step 9136999 vol min/aver 0.318 load imb.: force 8.7% pme mesh/force 1.085 Step Time 9137000 18274.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71788e+03 2.43636e+04 1.81025e+04 1.64986e+02 3.50220e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61970e+04 -2.44197e+03 -2.58550e+05 6.25444e+02 -1.43319e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56031e+04 -8.77156e+04 2.58738e+05 2.97620e+02 -4.50654e+02 Constr. rmsd 2.91010e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 9137999 vol min/aver 0.322! load imb.: force 11.9% pme mesh/force 1.127 Step Time 9138000 18276.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56131e+03 2.41021e+04 1.79641e+04 1.53029e+02 3.42944e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60335e+04 -2.35032e+03 -2.58760e+05 6.51868e+02 -1.44215e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61453e+04 -8.80701e+04 2.58830e+05 3.00522e+02 -2.94492e+02 Constr. rmsd 2.99591e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9138999 vol min/aver 0.340! load imb.: force 12.2% pme mesh/force 1.067 Step Time 9139000 18278.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39360e+03 2.45041e+04 1.78387e+04 1.82432e+02 3.63683e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62881e+04 -3.04304e+03 -2.58207e+05 6.17873e+02 -1.43788e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.66514e+04 -8.71364e+04 2.58860e+05 3.03231e+02 3.41669e+02 Constr. rmsd 3.15731e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9139999 vol min/aver 0.313! load imb.: force 12.3% pme mesh/force 1.127 Step Time 9140000 18280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55485e+03 2.43160e+04 1.77871e+04 2.04084e+02 3.46048e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62458e+04 -2.37749e+03 -2.58483e+05 5.80086e+02 -1.43712e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54956e+04 -8.82163e+04 2.58926e+05 2.97045e+02 3.20223e+02 Constr. rmsd 3.12964e-06 DD step 9140999 vol min/aver 0.295 load imb.: force 10.1% pme mesh/force 1.101 Step Time 9141000 18282.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56133e+03 2.44259e+04 1.78148e+04 1.73639e+02 3.39196e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62236e+04 -1.97424e+03 -2.59350e+05 6.46834e+02 -1.44086e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56176e+04 -8.84690e+04 2.59002e+05 2.97697e+02 -2.28883e+02 Constr. rmsd 3.11758e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9141999 vol min/aver 0.287! load imb.: force 12.0% pme mesh/force 1.114 Step Time 9142000 18284.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.80587e+03 2.41845e+04 1.79999e+04 1.92995e+02 3.40041e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64139e+04 -2.18100e+03 -2.59697e+05 5.90654e+02 -1.44290e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52852e+04 -8.90043e+04 2.59025e+05 2.95918e+02 -2.57341e+02 Constr. rmsd 2.96620e-06 DD step 9142999 vol min/aver 0.304 load imb.: force 9.4% pme mesh/force 1.062 Step Time 9143000 18286.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52068e+03 2.45620e+04 1.79907e+04 1.71455e+02 3.39155e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62605e+04 -2.84928e+03 -2.58926e+05 6.44623e+02 -1.44234e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44909e+04 -8.97432e+04 2.59173e+05 2.91667e+02 -4.08269e+02 Constr. rmsd 2.93833e-06 DD step 9143999 vol min/aver 0.330 load imb.: force 12.8% pme mesh/force 1.112 Step Time 9144000 18288.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70973e+03 2.41877e+04 1.79310e+04 2.14562e+02 3.45474e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62975e+04 -1.94902e+03 -2.59922e+05 6.12898e+02 -1.44463e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51724e+04 -8.92906e+04 2.59174e+05 2.95314e+02 3.08483e+01 Constr. rmsd 2.93410e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9144999 vol min/aver 0.322! load imb.: force 10.9% pme mesh/force 1.067 Step Time 9145000 18290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46831e+03 2.49371e+04 1.80508e+04 1.99875e+02 3.35151e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60061e+04 -2.41414e+03 -2.59047e+05 6.23719e+02 -1.43823e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53088e+04 -8.85147e+04 2.59135e+05 2.96044e+02 -4.48840e+02 Constr. rmsd 2.88109e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9145999 vol min/aver 0.327! load imb.: force 12.2% pme mesh/force 1.047 Step Time 9146000 18292.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22620e+03 2.40363e+04 1.79509e+04 2.15683e+02 3.54233e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59513e+04 -1.99195e+03 -2.59091e+05 6.07854e+02 -1.44552e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50771e+04 -8.94750e+04 2.59186e+05 2.94804e+02 4.89203e+02 Constr. rmsd 3.01339e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9146999 vol min/aver 0.319! load imb.: force 10.2% pme mesh/force 1.098 Step Time 9147000 18294.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72597e+03 2.43482e+04 1.79290e+04 2.27809e+02 3.42778e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62429e+04 -2.59820e+03 -2.58656e+05 6.16679e+02 -1.43736e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60222e+04 -8.77137e+04 2.59253e+05 2.99863e+02 -5.15623e+01 Constr. rmsd 3.07974e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9147999 vol min/aver 0.329! load imb.: force 10.4% pme mesh/force 1.109 Step Time 9148000 18296.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51680e+03 2.43663e+04 1.78963e+04 1.47182e+02 3.33586e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61022e+04 -2.37931e+03 -2.58581e+05 6.32113e+02 -1.43964e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51449e+04 -8.88191e+04 2.59510e+05 2.95167e+02 3.31673e+02 Constr. rmsd 3.06517e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9148999 vol min/aver 0.306! load imb.: force 12.8% pme mesh/force 1.097 Step Time 9149000 18298.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49103e+03 2.41614e+04 1.80060e+04 1.84547e+02 3.50766e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61104e+04 -2.56734e+03 -2.58687e+05 6.23163e+02 -1.44170e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56188e+04 -8.85510e+04 2.59462e+05 2.97704e+02 -5.03630e+01 Constr. rmsd 3.08858e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9149999 vol min/aver 0.295! load imb.: force 10.6% pme mesh/force 1.102 Step Time 9150000 18300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46465e+03 2.43531e+04 1.79638e+04 1.60018e+02 3.47964e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60039e+04 -1.91310e+03 -2.59117e+05 6.09257e+02 -1.43996e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53071e+04 -8.86889e+04 2.59432e+05 2.96036e+02 7.11073e+02 Constr. rmsd 3.04891e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9150999 vol min/aver 0.306! load imb.: force 14.2% pme mesh/force 1.086 Step Time 9151000 18302.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54003e+03 2.45131e+04 1.78938e+04 1.98337e+02 3.37450e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61865e+04 -2.58983e+03 -2.58831e+05 6.40667e+02 -1.44074e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59836e+04 -8.80901e+04 2.59451e+05 2.99656e+02 1.27230e+02 Constr. rmsd 2.94036e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9151999 vol min/aver 0.324! load imb.: force 11.0% pme mesh/force 1.087 Step Time 9152000 18304.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.78199e+03 2.43495e+04 1.80188e+04 1.83892e+02 3.46260e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61486e+04 -2.51636e+03 -2.59432e+05 6.25602e+02 -1.44377e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53922e+04 -8.89848e+04 2.59480e+05 2.96491e+02 -3.24039e+02 Constr. rmsd 2.93639e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9152999 vol min/aver 0.299! load imb.: force 15.4% pme mesh/force 1.065 Step Time 9153000 18306.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43306e+03 2.41577e+04 1.79155e+04 1.86922e+02 3.45510e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62690e+04 -1.95031e+03 -2.59763e+05 5.95041e+02 -1.44701e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47527e+04 -8.99479e+04 2.59461e+05 2.93068e+02 5.64754e+01 Constr. rmsd 3.04713e-06 DD step 9153999 vol min/aver 0.318 load imb.: force 10.6% pme mesh/force 1.084 Step Time 9154000 18308.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52764e+03 2.42976e+04 1.78759e+04 2.14611e+02 3.37406e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61875e+04 -2.09253e+03 -2.59308e+05 6.13623e+02 -1.44310e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52175e+04 -8.90920e+04 2.59474e+05 2.95556e+02 1.03984e+02 Constr. rmsd 2.93798e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9154999 vol min/aver 0.326! load imb.: force 8.2% pme mesh/force 1.101 Step Time 9155000 18310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43855e+03 2.42999e+04 1.79964e+04 1.90539e+02 3.42197e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59938e+04 -2.86643e+03 -2.58043e+05 5.92150e+02 -1.43977e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47665e+04 -8.92101e+04 2.59440e+05 2.93142e+02 -4.69247e+02 Constr. rmsd 2.99799e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9155999 vol min/aver 0.335! load imb.: force 14.4% pme mesh/force 1.065 Step Time 9156000 18312.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48240e+03 2.44959e+04 1.80345e+04 1.89145e+02 3.37886e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60213e+04 -2.12331e+03 -2.59522e+05 6.10519e+02 -1.44432e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49110e+04 -8.95214e+04 2.59598e+05 2.93915e+02 -8.19056e+01 Constr. rmsd 2.88482e-06 DD step 9156999 vol min/aver 0.324 load imb.: force 10.9% pme mesh/force 1.088 Step Time 9157000 18314.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59618e+03 2.40111e+04 1.78406e+04 1.81910e+02 3.39450e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59016e+04 -2.53487e+03 -2.59099e+05 6.35351e+02 -1.45072e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52505e+04 -8.98218e+04 2.59663e+05 2.95733e+02 -2.23863e+02 Constr. rmsd 3.02743e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9157999 vol min/aver 0.300! load imb.: force 11.0% pme mesh/force 1.054 Step Time 9158000 18316.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69877e+03 2.42543e+04 1.80882e+04 1.85051e+02 3.39182e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62010e+04 -2.33100e+03 -2.59447e+05 6.63654e+02 -1.44295e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51476e+04 -8.91472e+04 2.59726e+05 2.95182e+02 5.22784e+01 Constr. rmsd 2.90461e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9158999 vol min/aver 0.278! load imb.: force 9.3% pme mesh/force 1.090 Step Time 9159000 18318.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54877e+03 2.43334e+04 1.80434e+04 2.19553e+02 3.44725e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59824e+04 -2.13401e+03 -2.58954e+05 6.06703e+02 -1.43906e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55970e+04 -8.83095e+04 2.59767e+05 2.97587e+02 1.44575e+02 Constr. rmsd 2.98403e-06 DD step 9159999 vol min/aver 0.303 load imb.: force 8.0% pme mesh/force 1.139 Step Time 9160000 18320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47699e+03 2.41359e+04 1.78940e+04 2.02968e+02 3.41266e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64637e+04 -2.60091e+03 -2.59381e+05 6.27423e+02 -1.44768e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51324e+04 -8.96355e+04 2.59992e+05 2.95100e+02 -8.77517e+01 Constr. rmsd 2.96730e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9160999 vol min/aver 0.286! load imb.: force 10.7% pme mesh/force 1.109 Step Time 9161000 18322.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58540e+03 2.38511e+04 1.79367e+04 2.14913e+02 3.56733e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63470e+04 -2.74777e+03 -2.58780e+05 6.07507e+02 -1.44418e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52668e+04 -8.91511e+04 2.60029e+05 2.95820e+02 2.05201e+02 Constr. rmsd 3.02265e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 9161999 vol min/aver 0.301! load imb.: force 10.2% pme mesh/force 1.100 Step Time 9162000 18324.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45516e+03 2.46157e+04 1.78886e+04 1.85328e+02 3.41693e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62122e+04 -3.01148e+03 -2.58359e+05 6.49196e+02 -1.43947e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57163e+04 -8.82305e+04 2.59857e+05 2.98226e+02 -2.59742e+02 Constr. rmsd 3.12437e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9162999 vol min/aver 0.295! load imb.: force 10.8% pme mesh/force 1.074 Step Time 9163000 18326.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52820e+03 2.44581e+04 1.79296e+04 1.84601e+02 3.59786e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63284e+04 -2.87692e+03 -2.58097e+05 5.87632e+02 -1.43359e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50110e+04 -8.83482e+04 2.59914e+05 2.94450e+02 1.77155e+02 Constr. rmsd 3.07638e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9163999 vol min/aver 0.307! load imb.: force 10.5% pme mesh/force 1.084 Step Time 9164000 18328.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66789e+03 2.45180e+04 1.80507e+04 1.98189e+02 3.37175e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59696e+04 -2.20493e+03 -2.58911e+05 6.40736e+02 -1.43699e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58835e+04 -8.78156e+04 2.59968e+05 2.99121e+02 -8.67515e+00 Constr. rmsd 3.10055e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9164999 vol min/aver 0.290! load imb.: force 13.6% pme mesh/force 1.097 Step Time 9165000 18330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53847e+03 2.44910e+04 1.79869e+04 1.80114e+02 3.46626e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58895e+04 -2.16232e+03 -2.58570e+05 6.58663e+02 -1.43521e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54344e+04 -8.80870e+04 2.59886e+05 2.96717e+02 -1.59532e+01 Constr. rmsd 2.88671e-06 DD step 9165999 vol min/aver 0.294 load imb.: force 12.6% pme mesh/force 1.074 Step Time 9166000 18332.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36815e+03 2.42428e+04 1.79160e+04 1.93516e+02 3.52905e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59607e+04 -2.46378e+03 -2.58628e+05 5.83156e+02 -1.44298e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56768e+04 -8.86212e+04 2.59851e+05 2.98014e+02 -1.75660e+02 Constr. rmsd 3.08384e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9166999 vol min/aver 0.326! load imb.: force 10.5% pme mesh/force 1.083 Step Time 9167000 18334.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43874e+03 2.46252e+04 1.80738e+04 2.07964e+02 3.39124e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58513e+04 -2.25249e+03 -2.59046e+05 6.09276e+02 -1.44101e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48098e+04 -8.92914e+04 2.60031e+05 2.93373e+02 -8.01477e+01 Constr. rmsd 2.92249e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9167999 vol min/aver 0.323! load imb.: force 9.8% pme mesh/force 1.097 Step Time 9168000 18336.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56020e+03 2.46248e+04 1.82823e+04 2.07130e+02 3.51831e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58768e+04 -2.83347e+03 -2.58424e+05 5.57086e+02 -1.43631e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54458e+04 -8.81856e+04 2.60164e+05 2.96778e+02 3.32866e+02 Constr. rmsd 2.95237e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9168999 vol min/aver 0.313! load imb.: force 9.0% pme mesh/force 1.107 Step Time 9169000 18338.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42902e+03 2.45633e+04 1.79226e+04 1.52978e+02 3.40712e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59043e+04 -2.47459e+03 -2.58168e+05 6.17477e+02 -1.43646e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64913e+04 -8.71542e+04 2.60187e+05 3.02374e+02 2.35005e+02 Constr. rmsd 3.10524e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9169999 vol min/aver 0.297! load imb.: force 12.0% pme mesh/force 1.054 Step Time 9170000 18340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54799e+03 2.49376e+04 1.78382e+04 1.80221e+02 3.49183e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60638e+04 -2.16159e+03 -2.58863e+05 6.86008e+02 -1.43279e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56997e+04 -8.75796e+04 2.60239e+05 2.98137e+02 7.44107e+02 Constr. rmsd 3.14945e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9170999 vol min/aver 0.307! load imb.: force 8.9% pme mesh/force 1.143 Step Time 9171000 18342.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52443e+03 2.45700e+04 1.79188e+04 1.95885e+02 3.39555e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58391e+04 -2.32437e+03 -2.58818e+05 6.16738e+02 -1.44081e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49759e+04 -8.91055e+04 2.60132e+05 2.94263e+02 9.17819e+01 Constr. rmsd 3.00559e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9171999 vol min/aver 0.307! load imb.: force 10.3% pme mesh/force 1.082 Step Time 9172000 18344.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54932e+03 2.44485e+04 1.79650e+04 1.85887e+02 3.46999e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60719e+04 -2.34497e+03 -2.58884e+05 6.13327e+02 -1.43925e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48106e+04 -8.91145e+04 2.60200e+05 2.93378e+02 -2.07844e+02 Constr. rmsd 3.11384e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9172999 vol min/aver 0.316! load imb.: force 7.5% pme mesh/force 1.129 Step Time 9173000 18346.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48662e+03 2.40398e+04 1.79258e+04 2.06068e+02 3.39958e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60066e+04 -2.40722e+03 -2.59047e+05 5.92302e+02 -1.44798e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55897e+04 -8.92080e+04 2.60117e+05 2.97548e+02 -1.27285e+02 Constr. rmsd 2.86436e-06 DD step 9173999 vol min/aver 0.319 load imb.: force 9.1% pme mesh/force 1.133 Step Time 9174000 18348.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47783e+03 2.48122e+04 1.78795e+04 1.96019e+02 3.33992e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58480e+04 -2.20379e+03 -2.59268e+05 6.17641e+02 -1.44301e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51257e+04 -8.91750e+04 2.60203e+05 2.95064e+02 -4.88394e+02 Constr. rmsd 2.88471e-06 DD step 9174999 vol min/aver 0.324 load imb.: force 10.3% pme mesh/force 1.095 Step Time 9175000 18350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55059e+03 2.40399e+04 1.79220e+04 1.82485e+02 3.36744e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59436e+04 -2.25799e+03 -2.59036e+05 6.20022e+02 -1.44668e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53924e+04 -8.92753e+04 2.60193e+05 2.96492e+02 -5.67795e+01 Constr. rmsd 3.07096e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9175999 vol min/aver 0.338! load imb.: force 12.3% pme mesh/force 1.104 Step Time 9176000 18352.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41498e+03 2.39719e+04 1.78950e+04 2.00359e+02 3.42950e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61435e+04 -1.66926e+03 -2.59466e+05 6.17463e+02 -1.44463e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51187e+04 -8.93441e+04 2.60237e+05 2.95027e+02 4.83387e+01 Constr. rmsd 3.02594e-06 DD step 9176999 vol min/aver 0.356 load imb.: force 9.7% pme mesh/force 1.116 Step Time 9177000 18354.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70730e+03 2.44797e+04 1.80609e+04 1.82273e+02 3.51880e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58441e+04 -2.05055e+03 -2.58963e+05 6.23146e+02 -1.43597e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52834e+04 -8.83140e+04 2.60246e+05 2.95909e+02 4.84282e+01 Constr. rmsd 3.08994e-06 DD step 9177999 vol min/aver 0.350 load imb.: force 19.3% pme mesh/force 1.095 Step Time 9178000 18356.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51301e+03 2.44705e+04 1.80166e+04 1.89781e+02 3.38039e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58186e+04 -1.84706e+03 -2.59097e+05 6.01597e+02 -1.43954e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60475e+04 -8.79062e+04 2.60286e+05 2.99999e+02 1.58282e+02 Constr. rmsd 3.09725e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9178999 vol min/aver 0.325! load imb.: force 11.3% pme mesh/force 1.111 Step Time 9179000 18358.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35262e+03 2.43121e+04 1.79648e+04 1.60451e+02 3.49550e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61687e+04 -2.27909e+03 -2.58518e+05 6.29181e+02 -1.43714e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53490e+04 -8.83649e+04 2.60206e+05 2.96260e+02 1.44604e+02 Constr. rmsd 2.97141e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9179999 vol min/aver 0.306! load imb.: force 9.0% pme mesh/force 1.072 Step Time 9180000 18360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68417e+03 2.40578e+04 1.79666e+04 2.05587e+02 3.37285e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59671e+04 -1.73489e+03 -2.59411e+05 5.63846e+02 -1.44328e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51725e+04 -8.91558e+04 2.60354e+05 2.95315e+02 -1.27180e+02 Constr. rmsd 2.93855e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9180999 vol min/aver 0.301! load imb.: force 10.2% pme mesh/force 1.079 Step Time 9181000 18362.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41442e+03 2.42090e+04 1.79675e+04 1.93659e+02 3.40626e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60140e+04 -2.06785e+03 -2.59905e+05 6.39875e+02 -1.45128e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53050e+04 -8.98228e+04 2.60647e+05 2.96024e+02 1.99416e+02 Constr. rmsd 2.96204e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9181999 vol min/aver 0.325! load imb.: force 9.1% pme mesh/force 1.102 Step Time 9182000 18364.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58284e+03 2.42715e+04 1.77906e+04 1.58396e+02 3.39530e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60027e+04 -2.34032e+03 -2.58953e+05 6.22979e+02 -1.44469e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56789e+04 -8.87902e+04 2.60568e+05 2.98026e+02 2.91165e+02 Constr. rmsd 2.91993e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 9182999 vol min/aver 0.306! load imb.: force 16.0% pme mesh/force 1.087 Step Time 9183000 18366.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47170e+03 2.41751e+04 1.79425e+04 1.85498e+02 3.33060e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60969e+04 -2.20837e+03 -2.59612e+05 6.32635e+02 -1.44985e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53075e+04 -8.96776e+04 2.60571e+05 2.96038e+02 1.69991e+02 Constr. rmsd 2.95539e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9183999 vol min/aver 0.325! load imb.: force 8.4% pme mesh/force 1.097 Step Time 9184000 18368.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30686e+03 2.41927e+04 1.79990e+04 1.71913e+02 3.42307e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62408e+04 -2.32106e+03 -2.59548e+05 5.82261e+02 -1.44953e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45163e+04 -9.04363e+04 2.60617e+05 2.91803e+02 -2.18123e+02 Constr. rmsd 2.91141e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9184999 vol min/aver 0.318! load imb.: force 11.7% pme mesh/force 1.061 Step Time 9185000 18370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47990e+03 2.44213e+04 1.78944e+04 1.99351e+02 3.40782e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63274e+04 -2.51082e+03 -2.59260e+05 6.18088e+02 -1.44423e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50074e+04 -8.94153e+04 2.60744e+05 2.94431e+02 -1.45600e+00 Constr. rmsd 2.91032e-06 DD step 9185999 vol min/aver 0.303 load imb.: force 14.0% pme mesh/force 1.069 Step Time 9186000 18372.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45080e+03 2.44836e+04 1.77499e+04 1.86690e+02 3.44997e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61367e+04 -2.29848e+03 -2.59663e+05 6.19654e+02 -1.44884e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53165e+04 -8.95672e+04 2.60875e+05 2.96086e+02 2.70740e+02 Constr. rmsd 2.89474e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 9186999 vol min/aver 0.325! load imb.: force 8.2% pme mesh/force 1.105 Step Time 9187000 18374.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53640e+03 2.42753e+04 1.79259e+04 1.74165e+02 3.37440e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60516e+04 -2.58917e+03 -2.59018e+05 6.13039e+02 -1.44656e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50070e+04 -8.96490e+04 2.60854e+05 2.94429e+02 -4.81703e+02 Constr. rmsd 3.02550e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9187999 vol min/aver 0.307! load imb.: force 8.5% pme mesh/force 1.096 Step Time 9188000 18376.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42254e+03 2.43579e+04 1.77304e+04 1.76939e+02 3.47368e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60854e+04 -2.00975e+03 -2.59914e+05 6.13929e+02 -1.45063e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49403e+04 -9.01228e+04 2.60853e+05 2.94072e+02 1.44725e+02 Constr. rmsd 2.98562e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 9188999 vol min/aver 0.324! load imb.: force 9.0% pme mesh/force 1.088 Step Time 9189000 18378.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61826e+03 2.43117e+04 1.77218e+04 1.64553e+02 3.49706e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61126e+04 -2.07529e+03 -2.59066e+05 6.03442e+02 -1.44112e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50704e+04 -8.90413e+04 2.60755e+05 2.94768e+02 8.29286e+01 Constr. rmsd 2.95917e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9189999 vol min/aver 0.334! load imb.: force 10.9% pme mesh/force 1.102 Step Time 9190000 18380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37177e+03 2.40714e+04 1.79700e+04 1.81956e+02 3.47177e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60964e+04 -1.80227e+03 -2.59772e+05 6.39202e+02 -1.44772e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50265e+04 -8.97450e+04 2.61009e+05 2.94534e+02 6.91799e+02 Constr. rmsd 2.87763e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9190999 vol min/aver 0.328! load imb.: force 11.5% pme mesh/force 1.085 Step Time 9191000 18382.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44228e+03 2.41342e+04 1.77955e+04 1.61404e+02 3.43108e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64191e+04 -3.01250e+03 -2.58551e+05 6.41807e+02 -1.44538e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56830e+04 -8.88555e+04 2.61157e+05 2.98047e+02 -2.38459e+02 Constr. rmsd 3.05225e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 9191999 vol min/aver 0.332! load imb.: force 10.2% pme mesh/force 1.064 Step Time 9192000 18384.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60988e+03 2.41957e+04 1.77645e+04 2.00253e+02 3.45927e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63171e+04 -2.74235e+03 -2.58950e+05 6.47742e+02 -1.44498e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56381e+04 -8.88599e+04 2.61248e+05 2.97807e+02 2.79766e+02 Constr. rmsd 2.92489e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 9192999 vol min/aver 0.334! load imb.: force 9.8% pme mesh/force 1.092 Step Time 9193000 18386.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49336e+03 2.46819e+04 1.76988e+04 1.74627e+02 3.39987e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62483e+04 -2.80635e+03 -2.59372e+05 5.98613e+02 -1.44883e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49507e+04 -8.99321e+04 2.61274e+05 2.94128e+02 9.99489e+01 Constr. rmsd 2.86379e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 9193999 vol min/aver 0.314! load imb.: force 10.1% pme mesh/force 1.104 Step Time 9194000 18388.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48008e+03 2.43763e+04 1.77458e+04 1.88351e+02 3.33474e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61470e+04 -1.93379e+03 -2.59639e+05 5.92355e+02 -1.44708e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59751e+04 -8.87333e+04 2.61342e+05 2.99611e+02 1.21193e+02 Constr. rmsd 3.09317e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9194999 vol min/aver 0.290! load imb.: force 7.0% pme mesh/force 1.104 Step Time 9195000 18390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40682e+03 2.39931e+04 1.78253e+04 1.99905e+02 3.37025e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60587e+04 -2.87055e+03 -2.58921e+05 5.92584e+02 -1.45345e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45620e+04 -9.07831e+04 2.61421e+05 2.92047e+02 -2.19154e+02 Constr. rmsd 3.00031e-06 DD step 9195999 vol min/aver 0.284 load imb.: force 13.5% pme mesh/force 1.103 Step Time 9196000 18392.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40621e+03 2.42132e+04 1.79873e+04 1.54065e+02 3.42391e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62295e+04 -2.45569e+03 -2.59372e+05 6.30238e+02 -1.44783e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50274e+04 -8.97555e+04 2.61430e+05 2.94538e+02 -1.74032e+02 Constr. rmsd 3.03359e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 9196999 vol min/aver 0.302! load imb.: force 10.2% pme mesh/force 1.154 Step Time 9197000 18394.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58681e+03 2.44262e+04 1.80513e+04 1.78711e+02 3.39796e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60276e+04 -2.52762e+03 -2.59348e+05 5.99797e+02 -1.44608e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47893e+04 -8.98183e+04 2.61474e+05 2.93264e+02 2.20435e+02 Constr. rmsd 2.97228e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9197999 vol min/aver 0.290! load imb.: force 12.0% pme mesh/force 1.130 Step Time 9198000 18396.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44131e+03 2.44717e+04 1.79812e+04 1.89433e+02 3.40443e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60392e+04 -2.60060e+03 -2.58602e+05 6.10045e+02 -1.44065e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57134e+04 -8.83520e+04 2.61358e+05 2.98210e+02 -1.86283e+02 Constr. rmsd 3.11614e-06 DD step 9198999 vol min/aver 0.299 load imb.: force 10.6% pme mesh/force 1.097 Step Time 9199000 18398.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40595e+03 2.45295e+04 1.79633e+04 1.84835e+02 3.42424e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57634e+04 -2.18679e+03 -2.59051e+05 6.42250e+02 -1.44325e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59579e+04 -8.83669e+04 2.61411e+05 2.99519e+02 2.01674e+02 Constr. rmsd 2.99620e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9199999 vol min/aver 0.317! load imb.: force 8.1% pme mesh/force 1.146 Step Time 9200000 18400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47267e+03 2.39330e+04 1.79382e+04 1.76844e+02 3.45239e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60296e+04 -2.58494e+03 -2.58931e+05 6.10018e+02 -1.44903e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58754e+04 -8.90280e+04 2.61274e+05 2.99077e+02 1.83008e+02 Constr. rmsd 3.10754e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9200999 vol min/aver 0.320! load imb.: force 8.4% pme mesh/force 1.112 Step Time 9201000 18402.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59372e+03 2.45084e+04 1.79047e+04 1.82052e+02 3.44475e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58915e+04 -1.79733e+03 -2.59885e+05 6.26043e+02 -1.44531e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55665e+04 -8.89648e+04 2.61367e+05 2.97424e+02 4.64721e+01 Constr. rmsd 3.01345e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9201999 vol min/aver 0.326! load imb.: force 9.2% pme mesh/force 1.077 Step Time 9202000 18404.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66383e+03 2.42477e+04 1.79741e+04 1.61386e+02 3.39447e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59974e+04 -2.58793e+03 -2.58810e+05 5.87960e+02 -1.44371e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51142e+04 -8.92572e+04 2.61352e+05 2.95003e+02 -8.54305e+02 Constr. rmsd 3.13979e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9202999 vol min/aver 0.330! load imb.: force 11.9% pme mesh/force 1.135 Step Time 9203000 18406.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55219e+03 2.45064e+04 1.77583e+04 1.57396e+02 3.33892e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63477e+04 -2.07999e+03 -2.59330e+05 5.98908e+02 -1.44150e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53868e+04 -8.87637e+04 2.61297e+05 2.96462e+02 1.09192e+02 Constr. rmsd 2.89329e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9203999 vol min/aver 0.337! load imb.: force 9.2% pme mesh/force 1.114 Step Time 9204000 18408.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37510e+03 2.48849e+04 1.79822e+04 1.94754e+02 3.35978e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59931e+04 -1.76009e+03 -2.59454e+05 6.16253e+02 -1.43808e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54646e+04 -8.83433e+04 2.61294e+05 2.96878e+02 4.77628e+00 Constr. rmsd 3.04863e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9204999 vol min/aver 0.340! load imb.: force 8.8% pme mesh/force 1.139 Step Time 9205000 18410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53502e+03 2.43586e+04 1.78748e+04 2.48793e+02 3.53320e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62544e+04 -1.83074e+03 -2.59698e+05 6.18958e+02 -1.44105e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49364e+04 -8.91683e+04 2.61390e+05 2.94051e+02 -4.99993e+01 Constr. rmsd 3.05731e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9205999 vol min/aver 0.341! load imb.: force 8.3% pme mesh/force 1.106 Step Time 9206000 18412.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65825e+03 2.42550e+04 1.78581e+04 1.67215e+02 3.49638e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61707e+04 -1.63480e+03 -2.59351e+05 6.10566e+02 -1.43770e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48509e+04 -8.89190e+04 2.61438e+05 2.93594e+02 3.62542e+02 Constr. rmsd 3.03195e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9206999 vol min/aver 0.337! load imb.: force 11.1% pme mesh/force 1.155 Step Time 9207000 18414.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49855e+03 2.43455e+04 1.80268e+04 1.57080e+02 3.40253e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59744e+04 -2.50264e+03 -2.57956e+05 6.01694e+02 -1.43452e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55212e+04 -8.79305e+04 2.61477e+05 2.97182e+02 -4.13860e+01 Constr. rmsd 3.02341e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9207999 vol min/aver 0.346! load imb.: force 8.0% pme mesh/force 1.147 Step Time 9208000 18416.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57287e+03 2.42988e+04 1.80279e+04 1.89720e+02 3.43701e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57783e+04 -2.27652e+03 -2.58518e+05 6.20807e+02 -1.43869e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50851e+04 -8.87841e+04 2.61561e+05 2.94847e+02 -9.81446e+01 Constr. rmsd 3.00272e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9208999 vol min/aver 0.356! load imb.: force 9.6% pme mesh/force 1.140 Step Time 9209000 18418.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54221e+03 2.43233e+04 1.79873e+04 1.88479e+02 3.45127e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59427e+04 -1.68115e+03 -2.59804e+05 6.05932e+02 -1.44444e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55146e+04 -8.89298e+04 2.61700e+05 2.97146e+02 1.71622e+02 Constr. rmsd 3.08714e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9209999 vol min/aver 0.325! load imb.: force 10.3% pme mesh/force 1.110 Step Time 9210000 18420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44300e+03 2.43865e+04 1.79548e+04 2.01629e+02 3.40420e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58931e+04 -2.24399e+03 -2.59059e+05 6.68779e+02 -1.44351e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48250e+04 -8.95259e+04 2.61791e+05 2.93455e+02 1.52550e+01 Constr. rmsd 2.90204e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9210999 vol min/aver 0.338! load imb.: force 10.3% pme mesh/force 1.137 Step Time 9211000 18422.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25580e+03 2.44194e+04 1.80399e+04 1.90271e+02 3.53033e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62355e+04 -2.36360e+03 -2.59057e+05 6.20509e+02 -1.44129e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53353e+04 -8.87935e+04 2.61947e+05 2.96186e+02 4.02166e+02 Constr. rmsd 2.96828e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9211999 vol min/aver 0.324! load imb.: force 10.9% pme mesh/force 1.124 Step Time 9212000 18424.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48328e+03 2.44076e+04 1.78560e+04 1.91420e+02 3.47269e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63932e+04 -1.72285e+03 -2.59571e+05 6.28876e+02 -1.43861e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54218e+04 -8.84392e+04 2.61852e+05 2.96649e+02 2.39013e+02 Constr. rmsd 3.03960e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9212999 vol min/aver 0.305! load imb.: force 14.5% pme mesh/force 1.099 Step Time 9213000 18426.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31788e+03 2.44931e+04 1.78885e+04 1.71664e+02 3.49674e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60243e+04 -2.15922e+03 -2.58289e+05 6.71790e+02 -1.43385e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58319e+04 -8.75529e+04 2.61677e+05 2.98844e+02 9.95127e+02 Constr. rmsd 3.09554e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9213999 vol min/aver 0.279! load imb.: force 10.9% pme mesh/force 1.146 Step Time 9214000 18428.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46055e+03 2.44519e+04 1.77898e+04 1.89037e+02 3.43441e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63404e+04 -2.46954e+03 -2.58585e+05 6.21729e+02 -1.43766e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51021e+04 -8.86640e+04 2.61611e+05 2.94938e+02 -1.15423e+02 Constr. rmsd 3.04950e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9214999 vol min/aver 0.301! load imb.: force 15.1% pme mesh/force 1.106 Step Time 9215000 18430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56747e+03 2.43233e+04 1.77967e+04 1.96947e+02 3.48944e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61888e+04 -2.07148e+03 -2.59414e+05 5.87228e+02 -1.44336e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55284e+04 -8.88074e+04 2.61760e+05 2.97220e+02 1.57267e+02 Constr. rmsd 3.07126e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9215999 vol min/aver 0.305! load imb.: force 9.6% pme mesh/force 1.153 Step Time 9216000 18432.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45949e+03 2.43604e+04 1.80602e+04 1.84883e+02 3.37253e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60290e+04 -2.44280e+03 -2.58645e+05 5.90379e+02 -1.44030e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51672e+04 -8.88632e+04 2.61733e+05 2.95287e+02 -1.15061e+02 Constr. rmsd 2.86302e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9216999 vol min/aver 0.301! load imb.: force 14.1% pme mesh/force 1.093 Step Time 9217000 18434.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49864e+03 2.44832e+04 1.78439e+04 1.62028e+02 3.39184e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62503e+04 -2.63102e+03 -2.58203e+05 6.61780e+02 -1.43542e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58068e+04 -8.77356e+04 2.61758e+05 2.98710e+02 2.75146e+01 Constr. rmsd 3.08876e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9217999 vol min/aver 0.317! load imb.: force 11.7% pme mesh/force 1.125 Step Time 9218000 18436.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38182e+03 2.40764e+04 1.79646e+04 1.77506e+02 3.58550e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63868e+04 -2.38186e+03 -2.58900e+05 6.35021e+02 -1.44074e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51226e+04 -8.89517e+04 2.61812e+05 2.95048e+02 3.95657e+02 Constr. rmsd 3.05330e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9218999 vol min/aver 0.305! load imb.: force 15.7% pme mesh/force 1.024 Step Time 9219000 18438.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37396e+03 2.39991e+04 1.79460e+04 1.69449e+02 3.49946e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57949e+04 -2.67928e+03 -2.58023e+05 6.30738e+02 -1.44288e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54098e+04 -8.88784e+04 2.61714e+05 2.96585e+02 -9.95172e+01 Constr. rmsd 3.05087e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9219999 vol min/aver 0.327! load imb.: force 7.4% pme mesh/force 1.098 Step Time 9220000 18440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40739e+03 2.41795e+04 1.79146e+04 1.49816e+02 3.47526e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60259e+04 -2.04705e+03 -2.59375e+05 6.25782e+02 -1.44644e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48444e+04 -8.97998e+04 2.61845e+05 2.93559e+02 -2.43129e+02 Constr. rmsd 2.92624e-06 DD step 9220999 vol min/aver 0.309 load imb.: force 9.6% pme mesh/force 1.110 Step Time 9221000 18442.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36776e+03 2.44855e+04 1.79264e+04 2.09210e+02 3.45985e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59282e+04 -1.99340e+03 -2.59242e+05 6.20676e+02 -1.44238e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47662e+04 -8.94720e+04 2.61920e+05 2.93140e+02 -1.71784e+02 Constr. rmsd 2.91228e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 9221999 vol min/aver 0.331! load imb.: force 8.4% pme mesh/force 1.132 Step Time 9222000 18444.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68669e+03 2.41528e+04 1.77645e+04 1.86595e+02 3.59188e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58975e+04 -2.53403e+03 -2.58462e+05 6.51524e+02 -1.44064e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54717e+04 -8.85926e+04 2.61847e+05 2.96917e+02 -5.23941e+00 Constr. rmsd 3.05116e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9222999 vol min/aver 0.324! load imb.: force 8.9% pme mesh/force 1.086 Step Time 9223000 18446.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52421e+03 2.46951e+04 1.78696e+04 1.96378e+02 3.34018e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59186e+04 -2.11680e+03 -2.59069e+05 6.38420e+02 -1.44004e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48894e+04 -8.91141e+04 2.62061e+05 2.93799e+02 -4.18240e+02 Constr. rmsd 2.89039e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9223999 vol min/aver 0.323! load imb.: force 11.5% pme mesh/force 1.137 Step Time 9224000 18448.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36108e+03 2.47594e+04 1.80428e+04 1.80579e+02 3.38695e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58755e+04 -1.64106e+03 -2.59678e+05 6.28917e+02 -1.44084e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46476e+04 -8.94361e+04 2.62094e+05 2.92505e+02 2.09375e+02 Constr. rmsd 3.01416e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9224999 vol min/aver 0.322! load imb.: force 9.9% pme mesh/force 1.133 Step Time 9225000 18450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39407e+03 2.40882e+04 1.79294e+04 2.02777e+02 3.33178e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58446e+04 -2.17526e+03 -2.59444e+05 6.13683e+02 -1.45215e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50090e+04 -9.02060e+04 2.62196e+05 2.94440e+02 1.22423e+02 Constr. rmsd 2.93312e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9225999 vol min/aver 0.336! load imb.: force 9.4% pme mesh/force 1.098 Step Time 9226000 18452.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40357e+03 2.39591e+04 1.78426e+04 1.65708e+02 3.47659e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59097e+04 -1.90344e+03 -2.59546e+05 5.94498e+02 -1.45097e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53867e+04 -8.97105e+04 2.62083e+05 2.96461e+02 -7.71007e+01 Constr. rmsd 2.93722e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 9226999 vol min/aver 0.339! load imb.: force 11.3% pme mesh/force 1.095 Step Time 9227000 18454.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39117e+03 2.40981e+04 1.80289e+04 1.67464e+02 3.39128e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58061e+04 -2.58437e+03 -2.58321e+05 6.71103e+02 -1.44351e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56741e+04 -8.86770e+04 2.62234e+05 2.98000e+02 3.54012e+02 Constr. rmsd 3.15565e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9227999 vol min/aver 0.351! load imb.: force 8.3% pme mesh/force 1.136 Step Time 9228000 18456.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54520e+03 2.44899e+04 1.79494e+04 1.69931e+02 3.48170e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63057e+04 -2.19874e+03 -2.59179e+05 6.39696e+02 -1.43796e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56106e+04 -8.81852e+04 2.62235e+05 2.97660e+02 2.12273e+02 Constr. rmsd 3.05943e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 9228999 vol min/aver 0.358! load imb.: force 14.8% pme mesh/force 1.115 Step Time 9229000 18458.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46677e+03 2.42538e+04 1.78787e+04 2.30678e+02 3.34471e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59722e+04 -2.76578e+03 -2.57519e+05 6.38758e+02 -1.43499e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60320e+04 -8.74671e+04 2.62197e+05 2.99916e+02 -3.06250e+02 Constr. rmsd 3.19167e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9229999 vol min/aver 0.346! load imb.: force 9.8% pme mesh/force 1.082 Step Time 9230000 18460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58087e+03 2.46498e+04 1.79932e+04 2.12996e+02 3.40525e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59720e+04 -1.58013e+03 -2.58635e+05 5.87552e+02 -1.42813e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54917e+04 -8.73216e+04 2.62285e+05 2.97023e+02 -1.16338e+02 Constr. rmsd 2.98461e-06 DD step 9230999 vol min/aver 0.345 load imb.: force 30.7% pme mesh/force 0.995 Step Time 9231000 18462.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27561e+03 2.43203e+04 1.78939e+04 1.92396e+02 3.48235e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60081e+04 -2.91731e+03 -2.57719e+05 6.21418e+02 -1.43842e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62131e+04 -8.76287e+04 2.62341e+05 3.00885e+02 3.37772e+02 Constr. rmsd 3.05601e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9231999 vol min/aver 0.328! load imb.: force 10.2% pme mesh/force 1.190 Step Time 9232000 18464.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35653e+03 2.45582e+04 1.77533e+04 1.77315e+02 3.45760e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62148e+04 -1.65426e+03 -2.59670e+05 6.63364e+02 -1.44143e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49684e+04 -8.91744e+04 2.62520e+05 2.94223e+02 3.86961e+02 Constr. rmsd 2.94838e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9232999 vol min/aver 0.317! load imb.: force 9.4% pme mesh/force 1.137 Step Time 9233000 18466.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42351e+03 2.42551e+04 1.79183e+04 2.12412e+02 3.37833e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61962e+04 -2.51188e+03 -2.58762e+05 6.49218e+02 -1.44241e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49379e+04 -8.93027e+04 2.62453e+05 2.94059e+02 -1.93637e+02 Constr. rmsd 3.11384e-06 DD step 9233999 vol min/aver 0.326 load imb.: force 11.8% pme mesh/force 1.145 Step Time 9234000 18468.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63332e+03 2.40946e+04 1.80442e+04 1.58884e+02 3.45709e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61282e+04 -2.32138e+03 -2.58837e+05 5.92716e+02 -1.44049e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52802e+04 -8.87688e+04 2.62509e+05 2.95892e+02 -3.76752e+02 Constr. rmsd 2.95752e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 9234999 vol min/aver 0.312! load imb.: force 10.3% pme mesh/force 1.121 Step Time 9235000 18470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55860e+03 2.43626e+04 1.78902e+04 1.81082e+02 3.38131e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61805e+04 -2.51954e+03 -2.58965e+05 6.23287e+02 -1.44307e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49076e+04 -8.93991e+04 2.62682e+05 2.93897e+02 -3.96316e+01 Constr. rmsd 2.94080e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 9235999 vol min/aver 0.304! load imb.: force 7.1% pme mesh/force 1.114 Step Time 9236000 18472.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48816e+03 2.44505e+04 1.79388e+04 1.93813e+02 3.37603e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60328e+04 -2.78327e+03 -2.58683e+05 6.21770e+02 -1.44364e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48172e+04 -8.95470e+04 2.62789e+05 2.93413e+02 -6.92255e+00 Constr. rmsd 2.80148e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9236999 vol min/aver 0.309! load imb.: force 11.7% pme mesh/force 1.107 Step Time 9237000 18474.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47588e+03 2.45530e+04 1.80395e+04 1.71113e+02 3.40284e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61143e+04 -2.50205e+03 -2.59012e+05 6.27357e+02 -1.44131e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52181e+04 -8.89124e+04 2.62673e+05 2.95559e+02 -6.59766e+01 Constr. rmsd 2.89680e-06 DD step 9237999 vol min/aver 0.320 load imb.: force 10.4% pme mesh/force 1.097 Step Time 9238000 18476.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54573e+03 2.40669e+04 1.79352e+04 1.82308e+02 3.53638e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63298e+04 -3.02282e+03 -2.58450e+05 6.00766e+02 -1.44276e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52746e+04 -8.90012e+04 2.62732e+05 2.95862e+02 -2.71200e+02 Constr. rmsd 3.00192e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9238999 vol min/aver 0.318! load imb.: force 10.6% pme mesh/force 1.130 Step Time 9239000 18478.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43833e+03 2.42053e+04 1.78574e+04 1.76518e+02 3.44197e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63134e+04 -2.08172e+03 -2.59122e+05 6.39041e+02 -1.44132e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49667e+04 -8.91648e+04 2.62731e+05 2.94213e+02 1.58984e+02 Constr. rmsd 2.99380e-06 DD step 9239999 vol min/aver 0.320 load imb.: force 9.1% pme mesh/force 1.091 Step Time 9240000 18480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67620e+03 2.47171e+04 1.78657e+04 1.85564e+02 3.42873e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63280e+04 -1.78589e+03 -2.58909e+05 6.31650e+02 -1.42862e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56096e+04 -8.72520e+04 2.62637e+05 2.97654e+02 -3.36271e+02 Constr. rmsd 2.96611e-06 DD step 9240999 vol min/aver 0.319 load imb.: force 12.2% pme mesh/force 1.102 Step Time 9241000 18482.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44590e+03 2.42273e+04 1.79015e+04 1.76872e+02 3.45868e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63769e+04 -1.65370e+03 -2.59460e+05 5.85415e+02 -1.43941e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54785e+04 -8.84627e+04 2.62816e+05 2.96953e+02 3.22510e+02 Constr. rmsd 3.09773e-06 DD step 9241999 vol min/aver 0.311 load imb.: force 10.8% pme mesh/force 1.086 Step Time 9242000 18484.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53055e+03 2.41827e+04 1.81053e+04 2.08348e+02 3.46383e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63098e+04 -2.52085e+03 -2.59440e+05 6.26656e+02 -1.44534e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58417e+04 -8.86922e+04 2.63040e+05 2.98897e+02 -2.21307e+02 Constr. rmsd 3.10823e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9242999 vol min/aver 0.297! load imb.: force 12.0% pme mesh/force 1.096 Step Time 9243000 18486.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39571e+03 2.43647e+04 1.79198e+04 2.05939e+02 3.47891e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63494e+04 -2.03822e+03 -2.59390e+05 6.48351e+02 -1.44066e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47314e+04 -8.93342e+04 2.63037e+05 2.92954e+02 5.17606e+02 Constr. rmsd 2.86666e-06 DD step 9243999 vol min/aver 0.313 load imb.: force 9.4% pme mesh/force 1.122 Step Time 9244000 18488.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42253e+03 2.40911e+04 1.79752e+04 2.13874e+02 3.45556e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65554e+04 -1.84644e+03 -2.59764e+05 6.18096e+02 -1.44279e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57819e+04 -8.84969e+04 2.62928e+05 2.98577e+02 1.36897e+02 Constr. rmsd 2.93235e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9244999 vol min/aver 0.307! load imb.: force 10.1% pme mesh/force 1.099 Step Time 9245000 18490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46815e+03 2.42473e+04 1.78119e+04 1.60966e+02 3.49951e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66301e+04 -2.56533e+03 -2.59545e+05 6.11616e+02 -1.44680e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57918e+04 -8.88887e+04 2.63050e+05 2.98630e+02 2.49273e+02 Constr. rmsd 3.00874e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9245999 vol min/aver 0.335! load imb.: force 13.2% pme mesh/force 1.083 Step Time 9246000 18492.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32439e+03 2.38852e+04 1.79361e+04 2.07314e+02 3.51093e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67312e+04 -2.39854e+03 -2.59637e+05 5.91954e+02 -1.44849e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48969e+04 -8.99518e+04 2.62979e+05 2.93840e+02 -5.73026e+02 Constr. rmsd 2.92301e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9246999 vol min/aver 0.334! load imb.: force 10.1% pme mesh/force 1.142 Step Time 9247000 18494.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45093e+03 2.40095e+04 1.76604e+04 1.86270e+02 3.46042e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64215e+04 -1.85249e+03 -2.59712e+05 6.16325e+02 -1.44759e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43257e+04 -9.04333e+04 2.63139e+05 2.90783e+02 3.33175e+02 Constr. rmsd 2.95547e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9247999 vol min/aver 0.325! load imb.: force 9.5% pme mesh/force 1.075 Step Time 9248000 18496.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41984e+03 2.42334e+04 1.79673e+04 2.15491e+02 3.45740e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65204e+04 -1.72656e+03 -2.60002e+05 6.13841e+02 -1.44301e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51172e+04 -8.91840e+04 2.63133e+05 2.95019e+02 3.56352e+01 Constr. rmsd 3.07087e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9248999 vol min/aver 0.342! load imb.: force 9.0% pme mesh/force 1.091 Step Time 9249000 18498.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50055e+03 2.41119e+04 1.78481e+04 1.46064e+02 3.43605e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64020e+04 -1.69901e+03 -2.59689e+05 6.37572e+02 -1.44306e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54081e+04 -8.88980e+04 2.63146e+05 2.96576e+02 -3.04015e+02 Constr. rmsd 2.93187e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9249999 vol min/aver 0.345! load imb.: force 12.2% pme mesh/force 1.067 Step Time 9250000 18500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.19875e+03 2.44392e+04 1.79473e+04 1.58741e+02 3.34787e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62054e+04 -2.83081e+03 -2.58494e+05 6.15085e+02 -1.44412e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53717e+04 -8.90404e+04 2.63051e+05 2.96381e+02 -7.00758e+02 Constr. rmsd 3.00154e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9250999 vol min/aver 0.327! load imb.: force 11.2% pme mesh/force 1.104 Step Time 9251000 18502.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57974e+03 2.38561e+04 1.80268e+04 1.77292e+02 3.39168e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59878e+04 -2.17035e+03 -2.59454e+05 6.42238e+02 -1.44963e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.40491e+04 -9.09141e+04 2.63076e+05 2.89302e+02 -7.01813e+01 Constr. rmsd 2.97038e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9251999 vol min/aver 0.308! load imb.: force 10.3% pme mesh/force 1.109 Step Time 9252000 18504.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28083e+03 2.44596e+04 1.79271e+04 1.91999e+02 3.40386e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61910e+04 -2.07885e+03 -2.59472e+05 6.20893e+02 -1.44476e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43249e+04 -9.01508e+04 2.63205e+05 2.90778e+02 1.11883e+02 Constr. rmsd 2.88120e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9252999 vol min/aver 0.316! load imb.: force 7.6% pme mesh/force 1.126 Step Time 9253000 18506.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38558e+03 2.44504e+04 1.80547e+04 1.58132e+02 3.45869e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62764e+04 -1.65225e+03 -2.59436e+05 6.28936e+02 -1.43675e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52470e+04 -8.84279e+04 2.63186e+05 2.95714e+02 2.23940e+02 Constr. rmsd 2.91643e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9253999 vol min/aver 0.313! load imb.: force 9.6% pme mesh/force 1.115 Step Time 9254000 18508.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45068e+03 2.42948e+04 1.78301e+04 1.40713e+02 3.47829e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62474e+04 -2.17376e+03 -2.59431e+05 6.31773e+02 -1.44531e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45980e+04 -8.99330e+04 2.63398e+05 2.92240e+02 3.66297e+02 Constr. rmsd 2.97214e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9254999 vol min/aver 0.341! load imb.: force 9.7% pme mesh/force 1.139 Step Time 9255000 18510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27668e+03 2.40113e+04 1.79133e+04 1.79129e+02 3.44751e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61624e+04 -2.33861e+03 -2.59048e+05 6.00433e+02 -1.44796e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48523e+04 -8.99436e+04 2.63269e+05 2.93601e+02 2.20024e+01 Constr. rmsd 2.93755e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9255999 vol min/aver 0.343! load imb.: force 13.1% pme mesh/force 1.070 Step Time 9256000 18512.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26800e+03 2.39996e+04 1.79022e+04 1.94178e+02 3.46647e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62437e+04 -1.70934e+03 -2.59544e+05 6.32922e+02 -1.44546e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54530e+04 -8.90934e+04 2.63432e+05 2.96816e+02 6.07587e+02 Constr. rmsd 3.08610e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9256999 vol min/aver 0.360! load imb.: force 10.9% pme mesh/force 1.126 Step Time 9257000 18514.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47733e+03 2.44976e+04 1.78373e+04 1.95635e+02 3.30160e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60688e+04 -1.81216e+03 -2.59562e+05 6.29816e+02 -1.44366e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41580e+04 -9.02083e+04 2.63515e+05 2.89885e+02 -1.29721e+02 Constr. rmsd 2.94731e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9257999 vol min/aver 0.350! load imb.: force 14.0% pme mesh/force 1.160 Step Time 9258000 18516.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60213e+03 2.44250e+04 1.79717e+04 1.68541e+02 3.49911e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60987e+04 -2.00878e+03 -2.59595e+05 6.07164e+02 -1.44231e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55233e+04 -8.87080e+04 2.63416e+05 2.97193e+02 4.27374e+02 Constr. rmsd 2.97113e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9258999 vol min/aver 0.353! load imb.: force 9.4% pme mesh/force 1.127 Step Time 9259000 18518.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55862e+03 2.44876e+04 1.79464e+04 2.04901e+02 3.38755e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60359e+04 -2.08771e+03 -2.59494e+05 6.17363e+02 -1.44344e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48861e+04 -8.94576e+04 2.63504e+05 2.93782e+02 -6.16259e+01 Constr. rmsd 3.00315e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9259999 vol min/aver 0.339! load imb.: force 11.9% pme mesh/force 1.103 Step Time 9260000 18520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50117e+03 2.43414e+04 1.78011e+04 1.77833e+02 3.36086e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59374e+04 -2.46754e+03 -2.59339e+05 5.95320e+02 -1.45091e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48142e+04 -9.02770e+04 2.63471e+05 2.93397e+02 -3.20346e+02 Constr. rmsd 2.94593e-06 DD step 9260999 vol min/aver 0.346 load imb.: force 14.7% pme mesh/force 1.027 Step Time 9261000 18522.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57945e+03 2.42379e+04 1.80364e+04 1.92094e+02 3.38364e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61078e+04 -1.87010e+03 -2.60052e+05 5.86889e+02 -1.44798e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50536e+04 -8.97441e+04 2.63559e+05 2.94679e+02 -7.42789e+01 Constr. rmsd 2.98893e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9261999 vol min/aver 0.358! load imb.: force 9.0% pme mesh/force 1.119 Step Time 9262000 18524.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61278e+03 2.42470e+04 1.81232e+04 1.97780e+02 3.41325e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58209e+04 -2.32978e+03 -2.58747e+05 6.31374e+02 -1.44030e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57582e+04 -8.82720e+04 2.63655e+05 2.98450e+02 -1.28085e+02 Constr. rmsd 2.92468e-06 DD step 9262999 vol min/aver 0.333 load imb.: force 9.7% pme mesh/force 1.102 Step Time 9263000 18526.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51311e+03 2.43235e+04 1.79875e+04 1.80716e+02 3.36232e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58919e+04 -1.92096e+03 -2.58978e+05 5.50879e+02 -1.44089e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57387e+04 -8.83502e+04 2.63570e+05 2.98346e+02 -1.47942e+02 Constr. rmsd 3.12086e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9263999 vol min/aver 0.343! load imb.: force 13.7% pme mesh/force 1.076 Step Time 9264000 18528.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52621e+03 2.44574e+04 1.79074e+04 1.84157e+02 3.46498e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60656e+04 -2.24222e+03 -2.58271e+05 6.43048e+02 -1.43264e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54117e+04 -8.78523e+04 2.63631e+05 2.96595e+02 -5.97577e+00 Constr. rmsd 2.97634e-06 DD step 9264999 vol min/aver 0.341 load imb.: force 11.1% pme mesh/force 1.083 Step Time 9265000 18530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51698e+03 2.44744e+04 1.79681e+04 1.66342e+02 3.39918e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59242e+04 -2.72777e+03 -2.58441e+05 6.29593e+02 -1.44090e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55451e+04 -8.85451e+04 2.63775e+05 2.97309e+02 -1.01334e+02 Constr. rmsd 3.16363e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9265999 vol min/aver 0.347! load imb.: force 8.5% pme mesh/force 1.111 Step Time 9266000 18532.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65272e+03 2.45342e+04 1.80113e+04 2.02582e+02 3.41544e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62104e+04 -2.48113e+03 -2.58837e+05 6.36431e+02 -1.43655e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50634e+04 -8.85914e+04 2.63854e+05 2.94731e+02 -5.30461e+02 Constr. rmsd 3.03771e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 9266999 vol min/aver 0.344! load imb.: force 10.5% pme mesh/force 1.072 Step Time 9267000 18534.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57859e+03 2.45324e+04 1.80142e+04 2.05253e+02 3.32926e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59244e+04 -2.38924e+03 -2.58287e+05 6.09171e+02 -1.43483e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60418e+04 -8.74412e+04 2.63847e+05 2.99968e+02 -4.16308e+02 Constr. rmsd 3.10305e-06 DD step 9267999 vol min/aver 0.357 load imb.: force 10.5% pme mesh/force 1.101 Step Time 9268000 18536.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37752e+03 2.44486e+04 1.80951e+04 1.96363e+02 3.45577e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61989e+04 -2.34823e+03 -2.59109e+05 6.03935e+02 -1.44081e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48623e+04 -8.92189e+04 2.63924e+05 2.93655e+02 1.35115e+02 Constr. rmsd 2.93622e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9268999 vol min/aver 0.359! load imb.: force 10.3% pme mesh/force 1.079 Step Time 9269000 18538.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42507e+03 2.42012e+04 1.79213e+04 1.78236e+02 3.48915e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61354e+04 -2.65477e+03 -2.58764e+05 6.32516e+02 -1.44435e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49952e+04 -8.94403e+04 2.64031e+05 2.94366e+02 2.53674e+02 Constr. rmsd 2.93325e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 9269999 vol min/aver 0.351! load imb.: force 9.4% pme mesh/force 1.076 Step Time 9270000 18540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41761e+03 2.39114e+04 1.80075e+04 2.10606e+02 3.55997e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60716e+04 -2.04407e+03 -2.59675e+05 6.26405e+02 -1.44914e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50352e+04 -8.98785e+04 2.64100e+05 2.94580e+02 7.29077e+02 Constr. rmsd 2.95342e-06 DD step 9270999 vol min/aver 0.331 load imb.: force 8.6% pme mesh/force 1.104 Step Time 9271000 18542.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48881e+03 2.39317e+04 1.81547e+04 1.97743e+02 3.54985e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63251e+04 -2.12483e+03 -2.59434e+05 5.97053e+02 -1.44313e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58462e+04 -8.84672e+04 2.64106e+05 2.98921e+02 2.24172e+02 Constr. rmsd 3.07011e-06 DD step 9271999 vol min/aver 0.342 load imb.: force 11.3% pme mesh/force 1.099 Step Time 9272000 18544.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35526e+03 2.45797e+04 1.80972e+04 1.91694e+02 3.50770e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61101e+04 -2.07973e+03 -2.59180e+05 6.81438e+02 -1.43737e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60403e+04 -8.76966e+04 2.64141e+05 2.99960e+02 6.91841e+02 Constr. rmsd 2.95907e-06 DD step 9272999 vol min/aver 0.338 load imb.: force 18.6% pme mesh/force 1.015 Step Time 9273000 18546.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51772e+03 2.44079e+04 1.80802e+04 2.08786e+02 3.42031e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62752e+04 -2.34441e+03 -2.58652e+05 6.25823e+02 -1.43460e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64762e+04 -8.69842e+04 2.64157e+05 3.02293e+02 -3.27382e+02 Constr. rmsd 3.01629e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9273999 vol min/aver 0.348! load imb.: force 11.1% pme mesh/force 1.131 Step Time 9274000 18548.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37894e+03 2.40110e+04 1.81131e+04 1.41819e+02 3.49147e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63687e+04 -2.33704e+03 -2.59218e+05 6.44583e+02 -1.44405e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47444e+04 -8.96607e+04 2.64204e+05 2.93024e+02 1.72217e+02 Constr. rmsd 2.86490e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9274999 vol min/aver 0.350! load imb.: force 13.3% pme mesh/force 1.070 Step Time 9275000 18550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56779e+03 2.39918e+04 1.80122e+04 1.89080e+02 3.41767e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61429e+04 -2.46211e+03 -2.59492e+05 6.22173e+02 -1.45010e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42249e+04 -9.07854e+04 2.64456e+05 2.90243e+02 -2.20742e+02 Constr. rmsd 2.96884e-06 DD step 9275999 vol min/aver 0.344 load imb.: force 10.7% pme mesh/force 1.091 Step Time 9276000 18552.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34800e+03 2.47442e+04 1.79542e+04 2.01601e+02 3.46243e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59181e+04 -2.48066e+03 -2.59372e+05 5.93740e+02 -1.44631e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46251e+04 -9.00056e+04 2.64506e+05 2.92385e+02 -1.22709e+01 Constr. rmsd 2.98924e-06 DD step 9276999 vol min/aver 0.355 load imb.: force 13.4% pme mesh/force 1.128 Step Time 9277000 18554.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61622e+03 2.40013e+04 1.79912e+04 1.77847e+02 3.46403e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61482e+04 -2.07828e+03 -2.60160e+05 6.25307e+02 -1.45214e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52998e+04 -8.99141e+04 2.64549e+05 2.95996e+02 2.08396e+02 Constr. rmsd 3.02879e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9277999 vol min/aver 0.346! load imb.: force 12.6% pme mesh/force 1.099 Step Time 9278000 18556.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48452e+03 2.43703e+04 1.78584e+04 2.37331e+02 3.47549e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61709e+04 -1.84490e+03 -2.59862e+05 6.30965e+02 -1.44479e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50836e+04 -8.93955e+04 2.64472e+05 2.94839e+02 1.78899e+02 Constr. rmsd 2.99222e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9278999 vol min/aver 0.358! load imb.: force 10.9% pme mesh/force 1.048 Step Time 9279000 18558.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33359e+03 2.41389e+04 1.79467e+04 1.97657e+02 3.52732e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63476e+04 -1.91929e+03 -2.60393e+05 5.81532e+02 -1.45239e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43629e+04 -9.08763e+04 2.64378e+05 2.90982e+02 3.42943e+02 Constr. rmsd 3.08595e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9279999 vol min/aver 0.357! load imb.: force 11.0% pme mesh/force 1.096 Step Time 9280000 18560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68838e+03 2.44803e+04 1.80801e+04 1.93925e+02 3.38581e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61845e+04 -3.03099e+03 -2.58420e+05 6.31996e+02 -1.43806e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52501e+04 -8.85555e+04 2.64436e+05 2.95730e+02 -6.14638e+02 Constr. rmsd 3.04480e-06 DD step 9280999 vol min/aver 0.336 load imb.: force 11.9% pme mesh/force 1.120 Step Time 9281000 18562.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47994e+03 2.44466e+04 1.79990e+04 1.66669e+02 3.34002e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61986e+04 -3.09716e+03 -2.58978e+05 6.18861e+02 -1.44825e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44894e+04 -9.03358e+04 2.64443e+05 2.91659e+02 -4.87080e+02 Constr. rmsd 2.95938e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9281999 vol min/aver 0.315! load imb.: force 10.3% pme mesh/force 1.089 Step Time 9282000 18564.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44969e+03 2.44789e+04 1.79729e+04 2.27515e+02 3.41487e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62480e+04 -1.48015e+03 -2.60219e+05 6.05816e+02 -1.44301e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49568e+04 -8.93445e+04 2.64408e+05 2.94160e+02 -1.45062e+02 Constr. rmsd 2.99975e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9282999 vol min/aver 0.301! load imb.: force 10.1% pme mesh/force 1.127 Step Time 9283000 18566.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35668e+03 2.44597e+04 1.78617e+04 1.77791e+02 3.39584e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61004e+04 -2.82729e+03 -2.58968e+05 6.48507e+02 -1.44795e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51045e+04 -8.96906e+04 2.64280e+05 2.94951e+02 -2.82826e+02 Constr. rmsd 3.02747e-06 DD step 9283999 vol min/aver 0.288 load imb.: force 13.1% pme mesh/force 1.064 Step Time 9284000 18568.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41075e+03 2.43587e+04 1.79749e+04 1.95646e+02 3.43774e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62689e+04 -2.16131e+03 -2.59373e+05 6.18064e+02 -1.44270e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54733e+04 -8.87967e+04 2.64339e+05 2.96925e+02 2.42447e+01 Constr. rmsd 3.05864e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9284999 vol min/aver 0.295! load imb.: force 13.5% pme mesh/force 1.107 Step Time 9285000 18570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42510e+03 2.47671e+04 1.77811e+04 1.88256e+02 3.43104e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62787e+04 -2.39903e+03 -2.58970e+05 6.50772e+02 -1.43847e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53934e+04 -8.84538e+04 2.64409e+05 2.96497e+02 2.48581e+02 Constr. rmsd 2.98215e-06 DD step 9285999 vol min/aver 0.304 load imb.: force 11.1% pme mesh/force 1.091 Step Time 9286000 18572.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47180e+03 2.44291e+04 1.79663e+04 1.91735e+02 3.33816e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61362e+04 -1.91243e+03 -2.59889e+05 6.00865e+02 -1.44667e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48669e+04 -8.98005e+04 2.64333e+05 2.93679e+02 -1.92412e+02 Constr. rmsd 2.91175e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9286999 vol min/aver 0.327! load imb.: force 11.4% pme mesh/force 1.094 Step Time 9287000 18574.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38213e+03 2.38348e+04 1.80351e+04 1.89458e+02 3.51606e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63617e+04 -2.24598e+03 -2.59885e+05 6.36176e+02 -1.45176e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46605e+04 -9.05152e+04 2.64454e+05 2.92574e+02 4.50152e+02 Constr. rmsd 2.99410e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9287999 vol min/aver 0.340! load imb.: force 10.3% pme mesh/force 1.101 Step Time 9288000 18576.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49812e+03 2.38590e+04 1.79913e+04 2.10510e+02 3.47060e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64675e+04 -1.65477e+03 -2.59952e+05 5.84749e+02 -1.44525e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.40447e+04 -9.04803e+04 2.64502e+05 2.89278e+02 -1.39276e+02 Constr. rmsd 2.99010e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9288999 vol min/aver 0.334! load imb.: force 9.7% pme mesh/force 1.088 Step Time 9289000 18578.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54100e+03 2.40314e+04 1.80378e+04 1.99758e+02 3.53982e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65018e+04 -2.21379e+03 -2.59543e+05 6.64148e+02 -1.44241e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53612e+04 -8.88801e+04 2.64542e+05 2.96325e+02 -2.57251e+02 Constr. rmsd 3.06636e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9289999 vol min/aver 0.332! load imb.: force 13.0% pme mesh/force 1.079 Step Time 9290000 18580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48512e+03 2.40302e+04 1.79782e+04 1.95590e+02 3.55187e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62433e+04 -2.48652e+03 -2.58513e+05 6.62687e+02 -1.43853e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55337e+04 -8.83190e+04 2.64551e+05 2.97248e+02 -1.34470e+02 Constr. rmsd 3.02612e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9290999 vol min/aver 0.340! load imb.: force 12.3% pme mesh/force 1.054 Step Time 9291000 18582.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54361e+03 2.38529e+04 1.76925e+04 1.74426e+02 3.35537e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61934e+04 -2.24303e+03 -2.59206e+05 6.23146e+02 -1.45013e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49978e+04 -9.00156e+04 2.64485e+05 2.94380e+02 -3.82303e+02 Constr. rmsd 3.02605e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9291999 vol min/aver 0.333! load imb.: force 9.7% pme mesh/force 1.091 Step Time 9292000 18584.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49549e+03 2.43733e+04 1.81154e+04 2.06285e+02 3.36187e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60978e+04 -1.56412e+03 -2.60258e+05 6.23663e+02 -1.44549e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46864e+04 -8.98622e+04 2.64616e+05 2.92713e+02 -2.32052e+02 Constr. rmsd 2.89660e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9292999 vol min/aver 0.341! load imb.: force 9.7% pme mesh/force 1.076 Step Time 9293000 18586.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61604e+03 2.39915e+04 1.79775e+04 1.54540e+02 3.52796e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62270e+04 -1.63496e+03 -2.60181e+05 6.17327e+02 -1.44704e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45193e+04 -9.01852e+04 2.64677e+05 2.91819e+02 -1.49449e+02 Constr. rmsd 3.11105e-06 DD step 9293999 vol min/aver 0.332 load imb.: force 10.5% pme mesh/force 1.071 Step Time 9294000 18588.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25378e+03 2.42492e+04 1.78257e+04 1.93256e+02 3.47344e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61180e+04 -2.90351e+03 -2.58629e+05 6.20997e+02 -1.44799e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47548e+04 -9.00438e+04 2.64936e+05 2.93079e+02 2.78426e+02 Constr. rmsd 3.01537e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9294999 vol min/aver 0.320! load imb.: force 11.7% pme mesh/force 1.042 Step Time 9295000 18590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52254e+03 2.42771e+04 1.78581e+04 1.90457e+02 3.41844e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60042e+04 -2.74338e+03 -2.59350e+05 5.99785e+02 -1.45223e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44596e+04 -9.07635e+04 2.65075e+05 2.91499e+02 8.07177e+01 Constr. rmsd 2.91396e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9295999 vol min/aver 0.325! load imb.: force 10.3% pme mesh/force 1.083 Step Time 9296000 18592.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49295e+03 2.36267e+04 1.80775e+04 2.03234e+02 3.52966e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62927e+04 -2.28525e+03 -2.60161e+05 6.50406e+02 -1.45573e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48122e+04 -9.07611e+04 2.65002e+05 2.93386e+02 1.61125e+02 Constr. rmsd 2.96510e-06 DD step 9296999 vol min/aver 0.324 load imb.: force 9.1% pme mesh/force 1.109 Step Time 9297000 18594.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40939e+03 2.37373e+04 1.78258e+04 1.46127e+02 3.49658e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63189e+04 -2.79784e+03 -2.59179e+05 6.30085e+02 -1.45412e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42089e+04 -9.12033e+04 2.64981e+05 2.90157e+02 -3.19197e+02 Constr. rmsd 2.93896e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9297999 vol min/aver 0.309! load imb.: force 10.8% pme mesh/force 1.096 Step Time 9298000 18596.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26744e+03 2.40245e+04 1.80026e+04 1.79561e+02 3.51083e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60804e+04 -1.55132e+03 -2.60633e+05 6.39997e+02 -1.45478e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49331e+04 -9.05454e+04 2.64959e+05 2.94033e+02 1.08543e+02 Constr. rmsd 3.07581e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9298999 vol min/aver 0.310! load imb.: force 11.6% pme mesh/force 1.075 Step Time 9299000 18598.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42117e+03 2.42201e+04 1.78652e+04 1.97478e+02 3.54386e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63899e+04 -1.07971e+03 -2.61081e+05 6.41487e+02 -1.44881e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55319e+04 -8.93493e+04 2.65069e+05 2.97238e+02 3.73324e+02 Constr. rmsd 2.91018e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 9299999 vol min/aver 0.304! load imb.: force 10.0% pme mesh/force 1.125 Step Time 9300000 18600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52215e+03 2.43418e+04 1.80447e+04 2.35445e+02 3.35966e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62068e+04 -2.17926e+03 -2.59951e+05 6.38864e+02 -1.44781e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51524e+04 -8.96284e+04 2.65063e+05 2.95207e+02 5.78147e+01 Constr. rmsd 2.91297e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9300999 vol min/aver 0.327! load imb.: force 10.0% pme mesh/force 1.115 Step Time 9301000 18602.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56560e+03 2.44807e+04 1.80188e+04 1.65673e+02 3.40618e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65111e+04 -2.43324e+03 -2.58830e+05 6.18846e+02 -1.43497e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57723e+04 -8.77243e+04 2.65029e+05 2.98525e+02 3.76763e+01 Constr. rmsd 3.04645e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 9301999 vol min/aver 0.340! load imb.: force 10.6% pme mesh/force 1.107 Step Time 9302000 18604.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41940e+03 2.42786e+04 1.81541e+04 1.87247e+02 3.49605e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62863e+04 -2.86733e+03 -2.58461e+05 5.90464e+02 -1.43916e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59799e+04 -8.79362e+04 2.65163e+05 2.99637e+02 -1.20998e+02 Constr. rmsd 3.09374e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9302999 vol min/aver 0.340! load imb.: force 17.6% pme mesh/force 1.034 Step Time 9303000 18606.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54220e+03 2.45585e+04 1.81695e+04 1.76230e+02 3.39175e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60573e+04 -1.81760e+03 -2.59015e+05 6.30262e+02 -1.43307e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57153e+04 -8.75912e+04 2.65070e+05 2.98220e+02 -3.70780e+02 Constr. rmsd 3.23145e-06 DD step 9303999 vol min/aver 0.317 load imb.: force 15.0% pme mesh/force 1.083 Step Time 9304000 18608.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34512e+03 2.40766e+04 1.79523e+04 1.69230e+02 3.37266e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59737e+04 -2.78256e+03 -2.58305e+05 6.43229e+02 -1.44555e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54512e+04 -8.91040e+04 2.65015e+05 2.96807e+02 -2.10290e+01 Constr. rmsd 3.10275e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9304999 vol min/aver 0.307! load imb.: force 17.7% pme mesh/force 1.075 Step Time 9305000 18610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41757e+03 2.41096e+04 1.82396e+04 1.78355e+02 3.37862e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62341e+04 -2.18802e+03 -2.59385e+05 6.38345e+02 -1.44377e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51400e+04 -8.92366e+04 2.65214e+05 2.95141e+02 1.70798e+02 Constr. rmsd 3.05219e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 9305999 vol min/aver 0.317! load imb.: force 12.9% pme mesh/force 1.122 Step Time 9306000 18612.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38651e+03 2.41177e+04 1.79638e+04 1.88237e+02 3.27317e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59597e+04 -2.36855e+03 -2.58995e+05 5.95329e+02 -1.44879e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57138e+04 -8.91652e+04 2.65181e+05 2.98212e+02 5.00111e+01 Constr. rmsd 2.96108e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9306999 vol min/aver 0.320! load imb.: force 11.3% pme mesh/force 1.127 Step Time 9307000 18614.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46468e+03 2.41872e+04 1.80635e+04 1.71992e+02 3.48728e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60318e+04 -2.64141e+03 -2.58964e+05 5.76895e+02 -1.44622e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57093e+04 -8.89132e+04 2.65210e+05 2.98188e+02 -2.46733e+02 Constr. rmsd 2.97985e-06 DD step 9307999 vol min/aver 0.329 load imb.: force 11.9% pme mesh/force 1.094 Step Time 9308000 18616.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59922e+03 2.45499e+04 1.80408e+04 1.64568e+02 3.43884e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59813e+04 -2.13568e+03 -2.58450e+05 6.69604e+02 -1.43141e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56379e+04 -8.75032e+04 2.65316e+05 2.97806e+02 -5.38580e+01 Constr. rmsd 3.01280e-06 DD step 9308999 vol min/aver 0.320 load imb.: force 16.2% pme mesh/force 1.077 Step Time 9309000 18618.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44029e+03 2.42990e+04 1.80011e+04 2.13808e+02 3.36297e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59016e+04 -2.85837e+03 -2.58017e+05 6.64157e+02 -1.43992e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55580e+04 -8.84342e+04 2.65324e+05 2.97378e+02 -1.42132e+02 Constr. rmsd 3.00383e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9309999 vol min/aver 0.321! load imb.: force 9.7% pme mesh/force 1.093 Step Time 9310000 18620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39938e+03 2.44485e+04 1.80517e+04 1.87120e+02 3.35990e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60705e+04 -3.07260e+03 -2.58604e+05 5.87770e+02 -1.44572e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55734e+04 -8.89987e+04 2.65454e+05 2.97461e+02 -3.15234e+02 Constr. rmsd 2.94745e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9310999 vol min/aver 0.326! load imb.: force 8.6% pme mesh/force 1.089 Step Time 9311000 18622.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41964e+03 2.45975e+04 1.80760e+04 1.51308e+02 3.43486e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59744e+04 -2.56601e+03 -2.58619e+05 6.44995e+02 -1.43886e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55008e+04 -8.83854e+04 2.65473e+05 2.97072e+02 2.44772e+01 Constr. rmsd 2.95913e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 9311999 vol min/aver 0.317! load imb.: force 9.7% pme mesh/force 1.097 Step Time 9312000 18624.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51248e+03 2.42351e+04 1.81077e+04 1.77684e+02 3.49168e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61874e+04 -2.70017e+03 -2.58043e+05 6.41101e+02 -1.43390e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56712e+04 -8.77187e+04 2.65368e+05 2.97984e+02 2.18765e+02 Constr. rmsd 2.98880e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9312999 vol min/aver 0.325! load imb.: force 11.2% pme mesh/force 1.113 Step Time 9313000 18626.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58575e+03 2.43331e+04 1.80675e+04 1.85337e+02 3.34850e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60651e+04 -1.95865e+03 -2.59426e+05 6.09949e+02 -1.44189e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57394e+04 -8.84496e+04 2.65544e+05 2.98349e+02 -2.24477e+02 Constr. rmsd 2.94901e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9313999 vol min/aver 0.321! load imb.: force 9.5% pme mesh/force 1.085 Step Time 9314000 18628.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58566e+03 2.44077e+04 1.80688e+04 1.62925e+02 3.46377e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62227e+04 -1.88981e+03 -2.59166e+05 6.12129e+02 -1.43532e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57319e+04 -8.78001e+04 2.65564e+05 2.98309e+02 2.27367e+02 Constr. rmsd 2.98216e-06 DD step 9314999 vol min/aver 0.324 load imb.: force 11.6% pme mesh/force 1.115 Step Time 9315000 18630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41757e+03 2.42782e+04 1.79057e+04 1.65281e+02 3.35860e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60950e+04 -2.82841e+03 -2.58622e+05 5.81024e+02 -1.44650e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57308e+04 -8.89187e+04 2.65511e+05 2.98303e+02 -3.60035e+02 Constr. rmsd 3.06520e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9315999 vol min/aver 0.337! load imb.: force 13.8% pme mesh/force 1.111 Step Time 9316000 18632.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37216e+03 2.41955e+04 1.79179e+04 1.89976e+02 3.40410e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61792e+04 -2.36024e+03 -2.59379e+05 6.44175e+02 -1.44836e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55300e+04 -8.93061e+04 2.65475e+05 2.97229e+02 1.05732e+02 Constr. rmsd 3.11928e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9316999 vol min/aver 0.347! load imb.: force 13.1% pme mesh/force 1.107 Step Time 9317000 18634.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59947e+03 2.47321e+04 1.79274e+04 1.82142e+02 3.40257e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61769e+04 -2.48166e+03 -2.58418e+05 6.12178e+02 -1.43267e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52163e+04 -8.80507e+04 2.65507e+05 2.95549e+02 -1.63630e+02 Constr. rmsd 2.95480e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 9317999 vol min/aver 0.354! load imb.: force 8.7% pme mesh/force 1.099 Step Time 9318000 18636.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57963e+03 2.44347e+04 1.80983e+04 1.82956e+02 3.46608e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63043e+04 -2.09608e+03 -2.59217e+05 6.14711e+02 -1.43632e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52907e+04 -8.83414e+04 2.65753e+05 2.95947e+02 -1.37781e+01 Constr. rmsd 2.91083e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9318999 vol min/aver 0.340! load imb.: force 10.1% pme mesh/force 1.055 Step Time 9319000 18638.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71646e+03 2.42547e+04 1.79225e+04 2.09936e+02 3.48048e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64482e+04 -1.60420e+03 -2.60053e+05 5.93325e+02 -1.44031e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54450e+04 -8.85862e+04 2.65712e+05 2.96774e+02 -7.84852e+01 Constr. rmsd 2.95443e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9319999 vol min/aver 0.358! load imb.: force 9.0% pme mesh/force 1.098 Step Time 9320000 18640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54086e+03 2.41248e+04 1.79396e+04 2.18781e+02 3.47433e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65980e+04 -2.66756e+03 -2.59037e+05 6.32067e+02 -1.44176e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55781e+04 -8.85982e+04 2.65658e+05 2.97486e+02 -1.69648e+02 Constr. rmsd 3.13937e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9320999 vol min/aver 0.351! load imb.: force 10.9% pme mesh/force 1.098 Step Time 9321000 18642.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41303e+03 2.40920e+04 1.80278e+04 1.92893e+02 3.41854e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63300e+04 -2.20183e+03 -2.60313e+05 5.92126e+02 -1.45449e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53337e+04 -9.01151e+04 2.65704e+05 2.96178e+02 -6.05120e+02 Constr. rmsd 2.89499e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9321999 vol min/aver 0.364! load imb.: force 10.9% pme mesh/force 1.115 Step Time 9322000 18644.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59302e+03 2.42352e+04 1.77856e+04 1.52523e+02 3.45797e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63822e+04 -1.64077e+03 -2.60103e+05 6.07631e+02 -1.44529e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49395e+04 -8.95899e+04 2.65580e+05 2.94068e+02 -2.23655e+02 Constr. rmsd 3.01702e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9322999 vol min/aver 0.353! load imb.: force 9.6% pme mesh/force 1.100 Step Time 9323000 18646.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46726e+03 2.39816e+04 1.79643e+04 1.56809e+02 3.42172e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64383e+04 -2.01461e+03 -2.60265e+05 5.87316e+02 -1.45262e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48190e+04 -9.04430e+04 2.65736e+05 2.93423e+02 -2.87112e+01 Constr. rmsd 2.88108e-06 DD step 9323999 vol min/aver 0.353 load imb.: force 8.8% pme mesh/force 1.111 Step Time 9324000 18648.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47320e+03 2.45308e+04 1.80137e+04 2.31384e+02 3.45823e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62878e+04 -2.09628e+03 -2.59799e+05 5.48165e+02 -1.44352e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50671e+04 -8.92851e+04 2.65948e+05 2.94751e+02 -2.08728e+02 Constr. rmsd 2.97641e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9324999 vol min/aver 0.357! load imb.: force 10.3% pme mesh/force 1.082 Step Time 9325000 18650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52591e+03 2.42797e+04 1.78401e+04 1.70252e+02 3.53467e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65766e+04 -2.25920e+03 -2.59723e+05 5.90689e+02 -1.44464e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48656e+04 -8.95985e+04 2.65935e+05 2.93672e+02 8.92199e+01 Constr. rmsd 3.12766e-06 DD step 9325999 vol min/aver 0.357 load imb.: force 10.8% pme mesh/force 1.086 Step Time 9326000 18652.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55675e+03 2.42744e+04 1.78469e+04 2.40738e+02 3.54417e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63497e+04 -2.12118e+03 -2.58644e+05 5.98470e+02 -1.43354e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60204e+04 -8.73340e+04 2.65636e+05 2.99853e+02 9.51697e+01 Constr. rmsd 3.19343e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 9326999 vol min/aver 0.352! load imb.: force 9.7% pme mesh/force 1.137 Step Time 9327000 18654.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44623e+03 2.45574e+04 1.79665e+04 1.50541e+02 3.43855e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65400e+04 -2.35962e+03 -2.59149e+05 6.33572e+02 -1.43775e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51596e+04 -8.86157e+04 2.65806e+05 2.95246e+02 -1.05653e+02 Constr. rmsd 2.85962e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9327999 vol min/aver 0.338! load imb.: force 11.7% pme mesh/force 1.097 Step Time 9328000 18656.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44518e+03 2.41452e+04 1.79589e+04 1.74020e+02 3.39305e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65259e+04 -2.49989e+03 -2.58958e+05 6.31775e+02 -1.44184e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48897e+04 -8.92943e+04 2.65875e+05 2.93801e+02 -2.43536e+02 Constr. rmsd 2.91595e-06 DD step 9328999 vol min/aver 0.345 load imb.: force 12.5% pme mesh/force 1.097 Step Time 9329000 18658.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42664e+03 2.38982e+04 1.80055e+04 1.79467e+02 3.48265e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65238e+04 -1.93821e+03 -2.59826e+05 5.85430e+02 -1.44663e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49246e+04 -8.97382e+04 2.65818e+05 2.93988e+02 1.38078e+02 Constr. rmsd 3.06700e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9329999 vol min/aver 0.365! load imb.: force 10.5% pme mesh/force 1.133 Step Time 9330000 18660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46014e+03 2.43981e+04 1.80566e+04 1.68422e+02 3.40690e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63350e+04 -2.22381e+03 -2.60044e+05 6.32098e+02 -1.44811e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53567e+04 -8.94540e+04 2.66030e+05 2.96301e+02 1.68088e+02 Constr. rmsd 3.02695e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9330999 vol min/aver 0.347! load imb.: force 11.1% pme mesh/force 1.131 Step Time 9331000 18662.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51438e+03 2.40791e+04 1.80322e+04 2.06159e+02 3.33998e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63601e+04 -2.67179e+03 -2.58674e+05 6.13010e+02 -1.44201e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56858e+04 -8.85153e+04 2.66041e+05 2.98063e+02 -2.10500e+02 Constr. rmsd 2.97919e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9331999 vol min/aver 0.349! load imb.: force 9.3% pme mesh/force 1.116 Step Time 9332000 18664.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38624e+03 2.43555e+04 1.80084e+04 1.86998e+02 3.45842e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62418e+04 -2.10733e+03 -2.58747e+05 6.75675e+02 -1.43541e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52248e+04 -8.83162e+04 2.66192e+05 2.95595e+02 3.07650e+02 Constr. rmsd 2.94459e-06 DD step 9332999 vol min/aver 0.347 load imb.: force 9.8% pme mesh/force 1.118 Step Time 9333000 18666.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46701e+03 2.41120e+04 1.80745e+04 1.79463e+02 3.44566e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61042e+04 -2.64520e+03 -2.58295e+05 6.43559e+02 -1.43914e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50355e+04 -8.88787e+04 2.66199e+05 2.94582e+02 -1.49189e+02 Constr. rmsd 3.06971e-06 DD step 9333999 vol min/aver 0.337 load imb.: force 9.5% pme mesh/force 1.115 Step Time 9334000 18668.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60319e+03 2.45441e+04 1.79795e+04 1.58850e+02 3.37521e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60657e+04 -1.79172e+03 -2.59557e+05 5.91256e+02 -1.44031e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50927e+04 -8.89380e+04 2.66442e+05 2.94888e+02 8.90727e+01 Constr. rmsd 3.00739e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 9334999 vol min/aver 0.341! load imb.: force 9.3% pme mesh/force 1.150 Step Time 9335000 18670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45634e+03 2.44572e+04 1.80700e+04 1.85857e+02 3.33741e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59927e+04 -3.06452e+03 -2.57838e+05 6.26594e+02 -1.43776e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54789e+04 -8.82975e+04 2.66422e+05 2.96955e+02 -6.52708e+02 Constr. rmsd 3.14632e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9335999 vol min/aver 0.352! load imb.: force 10.7% pme mesh/force 1.070 Step Time 9336000 18672.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47882e+03 2.42597e+04 1.80904e+04 1.53510e+02 3.47185e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57633e+04 -1.31856e+03 -2.59469e+05 6.34487e+02 -1.43936e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61119e+04 -8.78239e+04 2.66453e+05 3.00343e+02 5.47989e+02 Constr. rmsd 3.17783e-06 DD step 9336999 vol min/aver 0.346 load imb.: force 11.9% pme mesh/force 1.072 Step Time 9337000 18674.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46251e+03 2.42976e+04 1.79607e+04 2.16818e+02 3.40914e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58868e+04 -2.64751e+03 -2.58494e+05 6.12967e+02 -1.44295e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54510e+04 -8.88443e+04 2.66510e+05 2.96806e+02 -4.46449e+01 Constr. rmsd 2.99627e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9337999 vol min/aver 0.380! load imb.: force 9.1% pme mesh/force 1.096 Step Time 9338000 18676.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42641e+03 2.42067e+04 1.81202e+04 1.84918e+02 3.38495e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59930e+04 -2.38265e+03 -2.58988e+05 6.09590e+02 -1.44445e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50961e+04 -8.93487e+04 2.66510e+05 2.94906e+02 -1.15853e+02 Constr. rmsd 2.98686e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9338999 vol min/aver 0.354! load imb.: force 8.7% pme mesh/force 1.127 Step Time 9339000 18678.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44500e+03 2.46236e+04 1.79904e+04 1.80260e+02 3.50341e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58777e+04 -2.55221e+03 -2.58958e+05 6.37323e+02 -1.44253e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54294e+04 -8.88236e+04 2.66459e+05 2.96690e+02 1.03262e+01 Constr. rmsd 3.04693e-06 DD step 9339999 vol min/aver 0.358 load imb.: force 9.7% pme mesh/force 1.090 Step Time 9340000 18680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28425e+03 2.43028e+04 1.77956e+04 2.01542e+02 3.36056e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59699e+04 -2.01879e+03 -2.59956e+05 6.41203e+02 -1.45419e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.40620e+04 -9.13571e+04 2.66637e+05 2.89371e+02 -2.29173e+01 Constr. rmsd 2.99892e-06 DD step 9340999 vol min/aver 0.336 load imb.: force 10.7% pme mesh/force 1.070 Step Time 9341000 18682.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37291e+03 2.40042e+04 1.79699e+04 1.67426e+02 3.36681e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59214e+04 -1.76609e+03 -2.60104e+05 6.11348e+02 -1.45456e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.37315e+04 -9.17250e+04 2.66648e+05 2.87602e+02 -2.47312e+02 Constr. rmsd 2.88224e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9341999 vol min/aver 0.339! load imb.: force 10.8% pme mesh/force 1.099 Step Time 9342000 18684.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40165e+03 2.41295e+04 1.80653e+04 1.58709e+02 3.40200e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58430e+04 -2.09984e+03 -2.60220e+05 5.69389e+02 -1.45751e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45403e+04 -9.12103e+04 2.66956e+05 2.91931e+02 1.65413e+02 Constr. rmsd 2.98631e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9342999 vol min/aver 0.341! load imb.: force 14.8% pme mesh/force 1.094 Step Time 9343000 18686.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35770e+03 2.40202e+04 1.79748e+04 1.89927e+02 3.46387e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59640e+04 -2.45180e+03 -2.59361e+05 6.10857e+02 -1.45231e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47390e+04 -9.04924e+04 2.66868e+05 2.92995e+02 -9.60088e+01 Constr. rmsd 2.94405e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9343999 vol min/aver 0.354! load imb.: force 10.7% pme mesh/force 1.086 Step Time 9344000 18688.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55561e+03 2.43876e+04 1.78083e+04 1.85353e+02 3.44554e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58102e+04 -2.17300e+03 -2.59278e+05 6.38471e+02 -1.44620e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51670e+04 -8.94527e+04 2.66925e+05 2.95286e+02 -3.01024e+01 Constr. rmsd 2.95620e-06 DD step 9344999 vol min/aver 0.339 load imb.: force 13.3% pme mesh/force 1.120 Step Time 9345000 18690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47519e+03 2.46650e+04 1.79440e+04 2.03415e+02 3.36217e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57991e+04 -2.72399e+03 -2.58814e+05 5.99389e+02 -1.44490e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48352e+04 -8.96545e+04 2.66825e+05 2.93509e+02 -1.60333e+02 Constr. rmsd 2.97231e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9345999 vol min/aver 0.341! load imb.: force 9.0% pme mesh/force 1.126 Step Time 9346000 18692.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42373e+03 2.43498e+04 1.80775e+04 1.91466e+02 3.48984e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61246e+04 -2.36252e+03 -2.59802e+05 6.15357e+02 -1.44892e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48866e+04 -9.00053e+04 2.66920e+05 2.93784e+02 3.49773e+01 Constr. rmsd 2.83355e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9346999 vol min/aver 0.345! load imb.: force 9.5% pme mesh/force 1.135 Step Time 9347000 18694.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63812e+03 2.40047e+04 1.79858e+04 1.97319e+02 3.43967e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59972e+04 -2.57030e+03 -2.58920e+05 6.34078e+02 -1.44593e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45942e+04 -8.99988e+04 2.66989e+05 2.92220e+02 -3.38771e+02 Constr. rmsd 2.72597e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9347999 vol min/aver 0.345! load imb.: force 9.9% pme mesh/force 1.134 Step Time 9348000 18696.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45909e+03 2.36796e+04 1.78580e+04 1.54772e+02 3.43812e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60559e+04 -2.04662e+03 -2.59624e+05 6.22145e+02 -1.45403e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44309e+04 -9.09724e+04 2.66889e+05 2.91346e+02 -7.00240e+01 Constr. rmsd 2.82766e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 9348999 vol min/aver 0.352! load imb.: force 10.1% pme mesh/force 1.095 Step Time 9349000 18698.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52681e+03 2.42947e+04 1.79243e+04 1.74313e+02 3.35611e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58964e+04 -1.86689e+03 -2.60020e+05 6.04893e+02 -1.45109e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51147e+04 -8.99945e+04 2.67034e+05 2.95005e+02 -3.56365e+02 Constr. rmsd 3.04286e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9349999 vol min/aver 0.322! load imb.: force 8.5% pme mesh/force 1.147 Step Time 9350000 18700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34144e+03 2.39764e+04 1.81089e+04 1.81729e+02 3.53272e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59555e+04 -2.58817e+03 -2.58626e+05 5.93265e+02 -1.44524e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54136e+04 -8.91103e+04 2.66902e+05 2.96606e+02 1.46708e+02 Constr. rmsd 2.84990e-06 DD step 9350999 vol min/aver 0.312 load imb.: force 10.4% pme mesh/force 1.144 Step Time 9351000 18702.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40953e+03 2.41541e+04 1.78971e+04 1.61809e+02 3.34245e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59481e+04 -1.80630e+03 -2.59869e+05 6.24405e+02 -1.45138e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59881e+04 -8.91499e+04 2.67102e+05 2.99680e+02 -3.25767e+02 Constr. rmsd 3.07862e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9351999 vol min/aver 0.322! load imb.: force 12.1% pme mesh/force 1.097 Step Time 9352000 18704.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51350e+03 2.42067e+04 1.81259e+04 1.98498e+02 3.45480e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58805e+04 -2.51593e+03 -2.59154e+05 5.99380e+02 -1.44691e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60279e+04 -8.86627e+04 2.67138e+05 2.99893e+02 5.76700e+01 Constr. rmsd 3.03150e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9352999 vol min/aver 0.353! load imb.: force 10.0% pme mesh/force 1.082 Step Time 9353000 18706.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29754e+03 2.43529e+04 1.79953e+04 2.03189e+02 3.41363e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56920e+04 -2.27581e+03 -2.58972e+05 6.07324e+02 -1.44686e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57059e+04 -8.89798e+04 2.67006e+05 2.98170e+02 1.55858e+01 Constr. rmsd 3.04139e-06 Writing checkpoint, step 9353800 at Thu Mar 9 14:50:43 2023 DD load balancing is limited by minimum cell size in dimension Y DD step 9353999 vol min/aver 0.338! load imb.: force 14.1% pme mesh/force 1.125 Step Time 9354000 18708.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48793e+03 2.44714e+04 1.79693e+04 1.69711e+02 3.46551e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59462e+04 -2.06738e+03 -2.59034e+05 6.29927e+02 -1.43962e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57234e+04 -8.82383e+04 2.67230e+05 2.98264e+02 -1.08573e+02 Constr. rmsd 2.98981e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9354999 vol min/aver 0.342! load imb.: force 10.9% pme mesh/force 1.099 Step Time 9355000 18710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47513e+03 2.44472e+04 1.82254e+04 1.80075e+02 3.46335e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59272e+04 -2.64806e+03 -2.58335e+05 6.47755e+02 -1.43617e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61959e+04 -8.74207e+04 2.67233e+05 3.00793e+02 1.85525e+02 Constr. rmsd 3.01818e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9355999 vol min/aver 0.350! load imb.: force 9.0% pme mesh/force 1.112 Step Time 9356000 18712.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56852e+03 2.45837e+04 1.81712e+04 1.66912e+02 3.48804e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58095e+04 -2.90636e+03 -2.57214e+05 6.11544e+02 -1.42720e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55789e+04 -8.71416e+04 2.67204e+05 2.97490e+02 5.77605e+01 Constr. rmsd 3.00688e-06 DD step 9356999 vol min/aver 0.342 load imb.: force 9.6% pme mesh/force 1.121 Step Time 9357000 18714.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35460e+03 2.44815e+04 1.79059e+04 1.99289e+02 3.41325e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62027e+04 -2.35472e+03 -2.59098e+05 6.37992e+02 -1.44257e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49859e+04 -8.92714e+04 2.67167e+05 2.94316e+02 6.86937e+01 Constr. rmsd 2.96539e-06 DD step 9357999 vol min/aver 0.341 load imb.: force 8.8% pme mesh/force 1.109 Step Time 9358000 18716.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35345e+03 2.45931e+04 1.81297e+04 1.60000e+02 3.49388e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59291e+04 -1.59946e+03 -2.59503e+05 6.54835e+02 -1.43788e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54090e+04 -8.83793e+04 2.67165e+05 2.96581e+02 -6.28349e+00 Constr. rmsd 2.91870e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9358999 vol min/aver 0.328! load imb.: force 11.7% pme mesh/force 1.088 Step Time 9359000 18718.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46453e+03 2.45749e+04 1.78516e+04 1.75372e+02 3.39684e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62455e+04 -2.94924e+03 -2.58633e+05 6.56026e+02 -1.44218e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50102e+04 -8.92074e+04 2.67363e+05 2.94446e+02 -1.52199e+02 Constr. rmsd 3.10210e-06 DD step 9359999 vol min/aver 0.325 load imb.: force 13.8% pme mesh/force 1.029 Step Time 9360000 18720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26125e+03 2.44507e+04 1.80604e+04 1.93470e+02 3.48605e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59878e+04 -2.40944e+03 -2.58947e+05 6.23711e+02 -1.44293e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54456e+04 -8.88472e+04 2.67398e+05 2.96777e+02 -2.36357e+02 Constr. rmsd 2.98340e-06 DD step 9360999 vol min/aver 0.331 load imb.: force 8.4% pme mesh/force 1.111 Step Time 9361000 18722.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46554e+03 2.45082e+04 1.78645e+04 1.92804e+02 3.40561e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59476e+04 -2.03350e+03 -2.59040e+05 6.36393e+02 -1.44053e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55600e+04 -8.84930e+04 2.67575e+05 2.97389e+02 6.62328e+02 Constr. rmsd 2.93100e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9361999 vol min/aver 0.322! load imb.: force 9.3% pme mesh/force 1.082 Step Time 9362000 18724.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39769e+03 2.42291e+04 1.78965e+04 1.73942e+02 3.43009e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61045e+04 -2.60402e+03 -2.59028e+05 5.96271e+02 -1.44804e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50028e+04 -8.98008e+04 2.67495e+05 2.94407e+02 -2.25877e+02 Constr. rmsd 3.08202e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9362999 vol min/aver 0.333! load imb.: force 10.2% pme mesh/force 1.093 Step Time 9363000 18726.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49677e+03 2.46243e+04 1.81017e+04 1.62717e+02 3.51647e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60670e+04 -1.89027e+03 -2.59808e+05 5.89015e+02 -1.44140e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55728e+04 -8.85672e+04 2.67489e+05 2.97458e+02 -2.93322e+02 Constr. rmsd 2.94181e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9363999 vol min/aver 0.319! load imb.: force 10.5% pme mesh/force 1.107 Step Time 9364000 18728.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56280e+03 2.39628e+04 1.80105e+04 2.05404e+02 3.47607e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59958e+04 -2.42230e+03 -2.59347e+05 6.12849e+02 -1.44943e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50937e+04 -8.98495e+04 2.67582e+05 2.94893e+02 6.23937e+01 Constr. rmsd 3.00642e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9364999 vol min/aver 0.329! load imb.: force 8.8% pme mesh/force 1.100 Step Time 9365000 18730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51462e+03 2.45693e+04 1.79506e+04 1.81581e+02 3.46417e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60252e+04 -2.35790e+03 -2.58577e+05 5.94548e+02 -1.43635e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52101e+04 -8.84248e+04 2.67511e+05 2.95516e+02 -1.24328e+02 Constr. rmsd 2.95443e-06 DD step 9365999 vol min/aver 0.324 load imb.: force 12.2% pme mesh/force 1.099 Step Time 9366000 18732.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35691e+03 2.43283e+04 1.79149e+04 1.98846e+02 3.43449e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63002e+04 -2.04061e+03 -2.59650e+05 6.29753e+02 -1.44528e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58649e+04 -8.86628e+04 2.67583e+05 2.99021e+02 -6.99782e+01 Constr. rmsd 3.05489e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9366999 vol min/aver 0.321! load imb.: force 9.5% pme mesh/force 1.128 Step Time 9367000 18734.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64822e+03 2.41638e+04 1.78196e+04 1.83924e+02 3.43382e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63923e+04 -2.25606e+03 -2.58973e+05 6.32073e+02 -1.43955e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58341e+04 -8.81208e+04 2.67548e+05 2.98856e+02 8.18063e+01 Constr. rmsd 2.99435e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9367999 vol min/aver 0.312! load imb.: force 7.8% pme mesh/force 1.131 Step Time 9368000 18736.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52588e+03 2.45858e+04 1.80957e+04 1.79674e+02 3.44769e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64783e+04 -2.73146e+03 -2.58591e+05 6.51829e+02 -1.43357e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53623e+04 -8.79948e+04 2.67692e+05 2.96331e+02 7.41735e+01 Constr. rmsd 3.03442e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9368999 vol min/aver 0.320! load imb.: force 11.7% pme mesh/force 1.131 Step Time 9369000 18738.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31434e+03 2.46961e+04 1.78824e+04 1.60486e+02 3.41426e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64034e+04 -2.40080e+03 -2.58628e+05 6.18951e+02 -1.43539e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57571e+04 -8.77822e+04 2.67638e+05 2.98444e+02 -6.40847e+01 Constr. rmsd 2.95253e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9369999 vol min/aver 0.324! load imb.: force 11.6% pme mesh/force 1.113 Step Time 9370000 18740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59125e+03 2.45790e+04 1.81002e+04 1.86405e+02 3.46429e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59787e+04 -2.88690e+03 -2.57850e+05 6.41957e+02 -1.43195e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54673e+04 -8.77274e+04 2.67647e+05 2.96893e+02 -3.60567e+02 Constr. rmsd 3.04060e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9370999 vol min/aver 0.345! load imb.: force 8.9% pme mesh/force 1.142 Step Time 9371000 18742.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49463e+03 2.45462e+04 1.81079e+04 2.10701e+02 3.38401e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60225e+04 -2.97174e+03 -2.58073e+05 6.42310e+02 -1.43637e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54531e+04 -8.81838e+04 2.67845e+05 2.96817e+02 -2.89663e+01 Constr. rmsd 3.00211e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 9371999 vol min/aver 0.339! load imb.: force 11.9% pme mesh/force 1.116 Step Time 9372000 18744.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59290e+03 2.39644e+04 1.77673e+04 1.71936e+02 3.41787e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61484e+04 -2.44232e+03 -2.59232e+05 6.27177e+02 -1.44984e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50083e+04 -8.99760e+04 2.67895e+05 2.94436e+02 -9.36480e+00 Constr. rmsd 3.06678e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9372999 vol min/aver 0.338! load imb.: force 9.2% pme mesh/force 1.100 Step Time 9373000 18746.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45766e+03 2.40078e+04 1.80456e+04 1.69929e+02 3.52889e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63473e+04 -2.33496e+03 -2.59864e+05 5.86084e+02 -1.45056e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45939e+04 -9.04622e+04 2.67984e+05 2.92218e+02 2.79684e+01 Constr. rmsd 2.95442e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9373999 vol min/aver 0.326! load imb.: force 8.8% pme mesh/force 1.114 Step Time 9374000 18748.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35244e+03 2.44693e+04 1.79485e+04 2.19460e+02 3.34998e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63820e+04 -2.18682e+03 -2.60184e+05 6.60043e+02 -1.44989e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47776e+04 -9.02117e+04 2.67931e+05 2.93201e+02 -3.43129e+02 Constr. rmsd 3.00041e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9374999 vol min/aver 0.299! load imb.: force 11.2% pme mesh/force 1.143 Step Time 9375000 18750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48785e+03 2.41318e+04 1.77835e+04 1.92884e+02 3.38021e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63874e+04 -2.25270e+03 -2.59818e+05 6.26988e+02 -1.45080e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50328e+04 -9.00475e+04 2.68037e+05 2.94567e+02 -1.46505e+02 Constr. rmsd 2.94761e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9375999 vol min/aver 0.293! load imb.: force 11.5% pme mesh/force 1.116 Step Time 9376000 18752.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52773e+03 2.41280e+04 1.78658e+04 1.71694e+02 3.52966e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64236e+04 -2.45113e+03 -2.59685e+05 5.95737e+02 -1.44894e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47585e+04 -9.01359e+04 2.68131e+05 2.93099e+02 1.94356e+02 Constr. rmsd 2.95049e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9376999 vol min/aver 0.317! load imb.: force 10.9% pme mesh/force 1.130 Step Time 9377000 18754.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50574e+03 2.42636e+04 1.78843e+04 1.76301e+02 3.54057e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62808e+04 -2.41880e+03 -2.59322e+05 6.10729e+02 -1.44479e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54955e+04 -8.89836e+04 2.68086e+05 2.97044e+02 2.35174e+02 Constr. rmsd 3.01440e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9377999 vol min/aver 0.359! load imb.: force 11.1% pme mesh/force 1.156 Step Time 9378000 18756.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37829e+03 2.42927e+04 1.78233e+04 2.16239e+02 3.46037e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60758e+04 -2.52315e+03 -2.59306e+05 6.32033e+02 -1.44951e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51646e+04 -8.97863e+04 2.67912e+05 2.95273e+02 -9.72788e+01 Constr. rmsd 2.88505e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9378999 vol min/aver 0.335! load imb.: force 9.3% pme mesh/force 1.117 Step Time 9379000 18758.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40944e+03 2.41910e+04 1.81918e+04 1.83707e+02 3.44126e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64503e+04 -2.10911e+03 -2.59260e+05 6.04038e+02 -1.43897e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49170e+04 -8.89804e+04 2.68059e+05 2.93947e+02 -2.31667e+02 Constr. rmsd 2.99881e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9379999 vol min/aver 0.341! load imb.: force 8.8% pme mesh/force 1.115 Step Time 9380000 18760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43408e+03 2.44795e+04 1.79473e+04 1.84107e+02 3.46384e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63191e+04 -2.45590e+03 -2.59499e+05 6.23696e+02 -1.44503e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51585e+04 -8.93444e+04 2.68135e+05 2.95240e+02 1.76172e+01 Constr. rmsd 3.07233e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9380999 vol min/aver 0.344! load imb.: force 8.4% pme mesh/force 1.118 Step Time 9381000 18762.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50340e+03 2.42586e+04 1.77862e+04 2.03905e+02 3.45555e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66045e+04 -1.86795e+03 -2.59407e+05 6.02185e+02 -1.43860e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52820e+04 -8.85783e+04 2.68022e+05 2.95901e+02 -1.14981e+02 Constr. rmsd 3.02290e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9381999 vol min/aver 0.351! load imb.: force 9.9% pme mesh/force 1.093 Step Time 9382000 18764.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65499e+03 2.44268e+04 1.79931e+04 1.60153e+02 3.45435e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62848e+04 -2.52977e+03 -2.58364e+05 6.34936e+02 -1.43285e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47775e+04 -8.85073e+04 2.68098e+05 2.93201e+02 -6.21798e+01 Constr. rmsd 2.95945e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9382999 vol min/aver 0.356! load imb.: force 12.9% pme mesh/force 1.092 Step Time 9383000 18766.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71991e+03 2.41838e+04 1.79394e+04 1.85593e+02 3.45650e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63553e+04 -3.29146e+03 -2.58040e+05 6.05577e+02 -1.43885e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50329e+04 -8.88521e+04 2.68112e+05 2.94568e+02 -3.06421e+02 Constr. rmsd 2.96438e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9383999 vol min/aver 0.337! load imb.: force 16.1% pme mesh/force 1.076 Step Time 9384000 18768.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56496e+03 2.44884e+04 1.80310e+04 2.04381e+02 3.46419e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58896e+04 -2.59228e+03 -2.58875e+05 6.16318e+02 -1.44209e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51101e+04 -8.90985e+04 2.68164e+05 2.94981e+02 -3.08814e+02 Constr. rmsd 2.99184e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9384999 vol min/aver 0.347! load imb.: force 10.4% pme mesh/force 1.120 Step Time 9385000 18770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43261e+03 2.47727e+04 1.79090e+04 1.72906e+02 3.47591e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60684e+04 -2.22477e+03 -2.58943e+05 5.42212e+02 -1.43794e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49441e+04 -8.88496e+04 2.68173e+05 2.94092e+02 1.15580e+02 Constr. rmsd 2.95440e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9385999 vol min/aver 0.349! load imb.: force 8.5% pme mesh/force 1.093 Step Time 9386000 18772.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51089e+03 2.45554e+04 1.81028e+04 1.76173e+02 3.55695e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62377e+04 -3.31845e+03 -2.57792e+05 6.27402e+02 -1.43343e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54447e+04 -8.78983e+04 2.68298e+05 2.96772e+02 -3.12088e+01 Constr. rmsd 3.16798e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9386999 vol min/aver 0.343! load imb.: force 9.6% pme mesh/force 1.105 Step Time 9387000 18774.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47126e+03 2.40980e+04 1.80020e+04 1.81832e+02 3.41251e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59175e+04 -2.41923e+03 -2.58792e+05 5.93325e+02 -1.44535e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46723e+04 -8.98627e+04 2.68340e+05 2.92638e+02 -2.59843e+02 Constr. rmsd 2.96016e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9387999 vol min/aver 0.332! load imb.: force 11.6% pme mesh/force 1.063 Step Time 9388000 18776.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47087e+03 2.44586e+04 1.81511e+04 2.02322e+02 3.45521e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59915e+04 -2.46788e+03 -2.58242e+05 6.28274e+02 -1.43352e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54587e+04 -8.78934e+04 2.68405e+05 2.96847e+02 1.94300e+02 Constr. rmsd 2.99517e-06 DD step 9388999 vol min/aver 0.334 load imb.: force 9.3% pme mesh/force 1.083 Step Time 9389000 18778.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.73512e+03 2.40808e+04 1.81092e+04 1.82762e+02 3.45464e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62895e+04 -2.28404e+03 -2.58843e+05 6.26589e+02 -1.43649e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53864e+04 -8.82625e+04 2.68436e+05 2.96460e+02 -4.78288e+00 Constr. rmsd 3.01887e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9389999 vol min/aver 0.310! load imb.: force 9.1% pme mesh/force 1.113 Step Time 9390000 18780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49913e+03 2.44374e+04 1.82125e+04 1.82490e+02 3.49506e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62295e+04 -2.67930e+03 -2.57965e+05 5.93349e+02 -1.42995e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55614e+04 -8.74338e+04 2.68506e+05 2.97397e+02 -1.15479e+02 Constr. rmsd 3.17900e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9390999 vol min/aver 0.343! load imb.: force 10.9% pme mesh/force 1.095 Step Time 9391000 18782.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57466e+03 2.42497e+04 1.79485e+04 1.94843e+02 3.56736e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64541e+04 -2.91972e+03 -2.59036e+05 6.12265e+02 -1.44354e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61498e+04 -8.82042e+04 2.68579e+05 3.00546e+02 -5.54025e+01 Constr. rmsd 2.97268e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 9391999 vol min/aver 0.336! load imb.: force 10.8% pme mesh/force 1.090 Step Time 9392000 18784.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40263e+03 2.40891e+04 1.80369e+04 1.72760e+02 3.52654e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62513e+04 -2.68431e+03 -2.58693e+05 6.55264e+02 -1.44243e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53441e+04 -8.88987e+04 2.68474e+05 2.96233e+02 -1.58385e+02 Constr. rmsd 3.11778e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 9392999 vol min/aver 0.348! load imb.: force 12.9% pme mesh/force 1.072 Step Time 9393000 18786.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56029e+03 2.43098e+04 1.80291e+04 2.43898e+02 3.41003e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61361e+04 -2.27492e+03 -2.58886e+05 5.98033e+02 -1.43873e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53712e+04 -8.85019e+04 2.68521e+05 2.96379e+02 6.48849e+00 Constr. rmsd 2.95205e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9393999 vol min/aver 0.338! load imb.: force 12.4% pme mesh/force 1.126 Step Time 9394000 18788.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44426e+03 2.46749e+04 1.80271e+04 1.73645e+02 3.42387e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59859e+04 -2.94051e+03 -2.57783e+05 5.79631e+02 -1.43414e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51848e+04 -8.82289e+04 2.68563e+05 2.95381e+02 -3.07461e+01 Constr. rmsd 2.98982e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9394999 vol min/aver 0.339! load imb.: force 10.3% pme mesh/force 1.104 Step Time 9395000 18790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55162e+03 2.45750e+04 1.80534e+04 1.74515e+02 3.46505e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61275e+04 -1.67373e+03 -2.59510e+05 6.26483e+02 -1.43610e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50906e+04 -8.85191e+04 2.68528e+05 2.94877e+02 -7.32524e+01 Constr. rmsd 3.00663e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9395999 vol min/aver 0.335! load imb.: force 9.1% pme mesh/force 1.104 Step Time 9396000 18792.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40606e+03 2.45192e+04 1.80113e+04 2.24989e+02 3.39523e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62349e+04 -2.83776e+03 -2.58397e+05 6.35188e+02 -1.43808e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54538e+04 -8.83540e+04 2.68673e+05 2.96821e+02 -1.48703e+02 Constr. rmsd 2.95102e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9396999 vol min/aver 0.328! load imb.: force 9.2% pme mesh/force 1.118 Step Time 9397000 18794.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54747e+03 2.44118e+04 1.80587e+04 2.02032e+02 3.39482e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61461e+04 -2.93235e+03 -2.57763e+05 6.40809e+02 -1.43293e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55063e+04 -8.77870e+04 2.68736e+05 2.97102e+02 -3.12113e+02 Constr. rmsd 3.09538e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9397999 vol min/aver 0.331! load imb.: force 10.5% pme mesh/force 1.081 Step Time 9398000 18796.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49233e+03 2.41948e+04 1.80512e+04 2.13554e+02 3.46323e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60110e+04 -2.37402e+03 -2.58741e+05 6.17885e+02 -1.44071e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50394e+04 -8.90316e+04 2.68832e+05 2.94602e+02 3.14621e+02 Constr. rmsd 3.02115e-06 DD step 9398999 vol min/aver 0.364 load imb.: force 11.1% pme mesh/force 1.089 Step Time 9399000 18798.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42683e+03 2.41619e+04 1.79942e+04 1.69131e+02 3.46488e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61730e+04 -2.60896e+03 -2.59140e+05 6.34164e+02 -1.44725e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49699e+04 -8.97547e+04 2.68811e+05 2.94230e+02 -3.58414e+02 Constr. rmsd 3.10334e-06 DD step 9399999 vol min/aver 0.345 load imb.: force 9.6% pme mesh/force 1.119 Step Time 9400000 18800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45998e+03 2.47812e+04 1.81794e+04 1.69031e+02 3.40985e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60910e+04 -2.57102e+03 -2.58559e+05 6.05052e+02 -1.43435e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54223e+04 -8.80124e+04 2.68920e+05 2.96652e+02 -1.65033e+02 Constr. rmsd 3.06060e-06 DD step 9400999 vol min/aver 0.344 load imb.: force 8.6% pme mesh/force 1.102 Step Time 9401000 18802.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42801e+03 2.44951e+04 1.79633e+04 1.94453e+02 3.49430e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61085e+04 -2.05444e+03 -2.59366e+05 5.96832e+02 -1.44140e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48108e+04 -8.93295e+04 2.69099e+05 2.93379e+02 2.09308e+02 Constr. rmsd 2.88469e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9401999 vol min/aver 0.346! load imb.: force 11.5% pme mesh/force 1.085 Step Time 9402000 18804.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46584e+03 2.46187e+04 1.79907e+04 2.01629e+02 3.49829e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61550e+04 -2.48792e+03 -2.59172e+05 6.31826e+02 -1.44098e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48629e+04 -8.92355e+04 2.69071e+05 2.93658e+02 3.97047e+02 Constr. rmsd 2.83960e-06 DD step 9402999 vol min/aver 0.340 load imb.: force 11.3% pme mesh/force 1.089 Step Time 9403000 18806.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48080e+03 2.47001e+04 1.82482e+04 1.73996e+02 3.46605e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62318e+04 -2.26442e+03 -2.59967e+05 5.84378e+02 -1.44346e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55787e+04 -8.87674e+04 2.69040e+05 2.97489e+02 2.21461e+02 Constr. rmsd 2.94315e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9403999 vol min/aver 0.331! load imb.: force 9.5% pme mesh/force 1.088 Step Time 9404000 18808.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40254e+03 2.45110e+04 1.80447e+04 1.96567e+02 3.53673e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63120e+04 -2.50126e+03 -2.59043e+05 5.92741e+02 -1.43948e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52915e+04 -8.86567e+04 2.69106e+05 2.95952e+02 1.63860e+02 Constr. rmsd 2.87293e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9404999 vol min/aver 0.343! load imb.: force 7.8% pme mesh/force 1.088 Step Time 9405000 18810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51669e+03 2.45313e+04 1.81078e+04 1.74481e+02 3.49509e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63946e+04 -2.26516e+03 -2.59386e+05 6.11943e+02 -1.43819e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56232e+04 -8.81959e+04 2.69132e+05 2.97727e+02 4.69637e+01 Constr. rmsd 3.00781e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9405999 vol min/aver 0.345! load imb.: force 11.2% pme mesh/force 1.106 Step Time 9406000 18812.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53580e+03 2.46960e+04 1.80104e+04 1.94573e+02 3.46197e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61071e+04 -3.06466e+03 -2.58482e+05 6.46674e+02 -1.43894e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58634e+04 -8.80303e+04 2.69198e+05 2.99013e+02 -1.79639e+02 Constr. rmsd 2.96059e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9406999 vol min/aver 0.346! load imb.: force 10.6% pme mesh/force 1.097 Step Time 9407000 18814.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61388e+03 2.44526e+04 1.81197e+04 1.95045e+02 3.44748e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60375e+04 -2.61043e+03 -2.58508e+05 6.16051e+02 -1.43636e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55508e+04 -8.80854e+04 2.69245e+05 2.97340e+02 1.17944e+02 Constr. rmsd 3.13960e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9407999 vol min/aver 0.340! load imb.: force 14.0% pme mesh/force 1.123 Step Time 9408000 18816.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62800e+03 2.44147e+04 1.81172e+04 1.96413e+02 3.37783e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60986e+04 -2.39685e+03 -2.58969e+05 6.27755e+02 -1.43905e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55083e+04 -8.83969e+04 2.69071e+05 2.97113e+02 -3.07369e+02 Constr. rmsd 3.00820e-06 DD step 9408999 vol min/aver 0.339 load imb.: force 10.0% pme mesh/force 1.092 Step Time 9409000 18818.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54814e+03 2.46811e+04 1.81075e+04 1.75002e+02 3.46441e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60132e+04 -3.05591e+03 -2.57612e+05 6.16226e+02 -1.43062e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60205e+04 -8.70414e+04 2.69130e+05 2.99854e+02 -5.16299e+01 Constr. rmsd 3.02278e-06 DD step 9409999 vol min/aver 0.333 load imb.: force 10.9% pme mesh/force 1.112 Step Time 9410000 18820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63353e+03 2.42457e+04 1.81261e+04 1.86013e+02 3.52102e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63399e+04 -2.25330e+03 -2.59217e+05 6.61727e+02 -1.43756e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51624e+04 -8.85939e+04 2.69184e+05 2.95261e+02 2.52574e+01 Constr. rmsd 2.98529e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9410999 vol min/aver 0.328! load imb.: force 11.8% pme mesh/force 1.070 Step Time 9411000 18822.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65952e+03 2.45553e+04 1.78207e+04 1.80705e+02 3.36899e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63474e+04 -2.50555e+03 -2.59220e+05 5.98835e+02 -1.44194e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57497e+04 -8.84446e+04 2.69269e+05 2.98404e+02 -3.70061e+02 Constr. rmsd 2.96671e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9411999 vol min/aver 0.319! load imb.: force 12.5% pme mesh/force 1.081 Step Time 9412000 18824.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57368e+03 2.43278e+04 1.80123e+04 1.55398e+02 3.37057e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63453e+04 -2.61664e+03 -2.59233e+05 5.91039e+02 -1.44474e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59242e+04 -8.85498e+04 2.69219e+05 2.99339e+02 -1.80876e+00 Constr. rmsd 2.99488e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9412999 vol min/aver 0.327! load imb.: force 11.7% pme mesh/force 1.091 Step Time 9413000 18826.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47895e+03 2.41104e+04 1.81495e+04 2.17249e+02 3.48982e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63819e+04 -2.94414e+03 -2.58655e+05 6.07987e+02 -1.44163e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47181e+04 -8.94449e+04 2.69294e+05 2.92883e+02 -2.70010e+02 Constr. rmsd 3.06123e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9413999 vol min/aver 0.327! load imb.: force 8.7% pme mesh/force 1.096 Step Time 9414000 18828.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34809e+03 2.45878e+04 1.81671e+04 1.96895e+02 3.48933e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64385e+04 -2.31759e+03 -2.59066e+05 6.54272e+02 -1.43502e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57596e+04 -8.77420e+04 2.69457e+05 2.98458e+02 2.18313e+02 Constr. rmsd 2.94183e-06 DD step 9414999 vol min/aver 0.323 load imb.: force 10.6% pme mesh/force 1.097 Step Time 9415000 18830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48980e+03 2.43733e+04 1.79958e+04 1.85715e+02 3.42008e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62733e+04 -2.60991e+03 -2.58916e+05 6.01434e+02 -1.44186e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54782e+04 -8.87078e+04 2.69615e+05 2.96951e+02 1.37480e+02 Constr. rmsd 3.09662e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9415999 vol min/aver 0.333! load imb.: force 9.3% pme mesh/force 1.153 Step Time 9416000 18832.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48531e+03 2.42149e+04 1.80182e+04 2.13161e+02 3.46224e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63392e+04 -2.55009e+03 -2.59277e+05 5.97264e+02 -1.44497e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49098e+04 -8.95867e+04 2.69623e+05 2.93909e+02 -2.96224e+02 Constr. rmsd 2.99082e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9416999 vol min/aver 0.340! load imb.: force 9.9% pme mesh/force 1.129 Step Time 9417000 18834.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33867e+03 2.36958e+04 1.79452e+04 1.83186e+02 3.51663e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63120e+04 -1.63735e+03 -2.60238e+05 6.32413e+02 -1.45252e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45580e+04 -9.06935e+04 2.69595e+05 2.92026e+02 3.67807e+02 Constr. rmsd 3.02108e-06 DD step 9417999 vol min/aver 0.338 load imb.: force 10.2% pme mesh/force 1.065 Step Time 9418000 18836.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42866e+03 2.42904e+04 1.79476e+04 1.97556e+02 3.44029e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61591e+04 -2.06517e+03 -2.59430e+05 6.44980e+02 -1.44386e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50512e+04 -8.93353e+04 2.69657e+05 2.94666e+02 -1.92656e+01 Constr. rmsd 2.94570e-06 DD step 9418999 vol min/aver 0.318 load imb.: force 11.1% pme mesh/force 1.094 Step Time 9419000 18838.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57215e+03 2.48191e+04 1.80865e+04 2.03933e+02 3.48574e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61349e+04 -2.60248e+03 -2.58534e+05 6.23661e+02 -1.43210e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53195e+04 -8.78905e+04 2.69630e+05 2.96102e+02 1.13808e+02 Constr. rmsd 3.02097e-06 DD step 9419999 vol min/aver 0.320 load imb.: force 12.4% pme mesh/force 1.082 Step Time 9420000 18840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56971e+03 2.43300e+04 1.79752e+04 1.94057e+02 3.40855e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60716e+04 -2.65249e+03 -2.59103e+05 6.27474e+02 -1.44579e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51469e+04 -8.94324e+04 2.69627e+05 2.95178e+02 1.72564e+02 Constr. rmsd 2.93022e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9420999 vol min/aver 0.335! load imb.: force 9.5% pme mesh/force 1.123 Step Time 9421000 18842.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53687e+03 2.45566e+04 1.80538e+04 2.00401e+02 3.45525e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62683e+04 -2.42086e+03 -2.58841e+05 5.93679e+02 -1.43597e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55993e+04 -8.79977e+04 2.69559e+05 2.97600e+02 2.65305e+02 Constr. rmsd 3.03493e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9421999 vol min/aver 0.326! load imb.: force 11.1% pme mesh/force 1.063 Step Time 9422000 18844.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50849e+03 2.45567e+04 1.80380e+04 1.81307e+02 3.35828e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62325e+04 -2.83209e+03 -2.59124e+05 6.28088e+02 -1.44452e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50873e+04 -8.93650e+04 2.69688e+05 2.94859e+02 -3.11554e+02 Constr. rmsd 3.05617e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9422999 vol min/aver 0.335! load imb.: force 9.4% pme mesh/force 1.102 Step Time 9423000 18846.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47299e+03 2.43126e+04 1.80710e+04 1.65219e+02 3.44646e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62352e+04 -2.77700e+03 -2.58942e+05 6.20941e+02 -1.44395e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55599e+04 -8.88348e+04 2.69828e+05 2.97389e+02 -7.99912e+01 Constr. rmsd 3.06487e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9423999 vol min/aver 0.346! load imb.: force 11.6% pme mesh/force 1.102 Step Time 9424000 18848.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53108e+03 2.41582e+04 1.81872e+04 2.40320e+02 3.44657e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64602e+04 -2.41770e+03 -2.59597e+05 6.20920e+02 -1.44370e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60917e+04 -8.82787e+04 2.69760e+05 3.00235e+02 -8.61104e+01 Constr. rmsd 3.07292e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9424999 vol min/aver 0.338! load imb.: force 12.3% pme mesh/force 1.068 Step Time 9425000 18850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55453e+03 2.45272e+04 1.80413e+04 1.91088e+02 3.40067e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61373e+04 -3.06200e+03 -2.58386e+05 5.94983e+02 -1.44001e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52628e+04 -8.87378e+04 2.69748e+05 2.95798e+02 -5.91523e+02 Constr. rmsd 3.07886e-06 DD step 9425999 vol min/aver 0.354 load imb.: force 8.1% pme mesh/force 1.136 Step Time 9426000 18852.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48954e+03 2.41775e+04 1.78350e+04 1.95016e+02 3.41088e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63735e+04 -1.72811e+03 -2.60042e+05 6.26161e+02 -1.44663e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52419e+04 -8.94208e+04 2.69720e+05 2.95686e+02 9.90583e+01 Constr. rmsd 2.92936e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9426999 vol min/aver 0.354! load imb.: force 10.2% pme mesh/force 1.115 Step Time 9427000 18854.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52668e+03 2.42237e+04 1.81758e+04 2.09048e+02 3.35553e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60653e+04 -2.97069e+03 -2.58771e+05 6.14324e+02 -1.44572e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51273e+04 -8.94443e+04 2.69825e+05 2.95073e+02 -5.93383e+02 Constr. rmsd 2.97255e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9427999 vol min/aver 0.353! load imb.: force 9.9% pme mesh/force 1.118 Step Time 9428000 18856.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41349e+03 2.44803e+04 1.78654e+04 1.55980e+02 3.37609e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62863e+04 -2.82722e+03 -2.59382e+05 5.84026e+02 -1.45048e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50910e+04 -8.99568e+04 2.70075e+05 2.94879e+02 1.89716e+02 Constr. rmsd 3.03937e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9428999 vol min/aver 0.343! load imb.: force 9.6% pme mesh/force 1.085 Step Time 9429000 18858.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44960e+03 2.41086e+04 1.80163e+04 1.62805e+02 3.49445e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63525e+04 -1.88422e+03 -2.60635e+05 6.13213e+02 -1.45321e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50280e+04 -9.02935e+04 2.69979e+05 2.94541e+02 5.27354e+02 Constr. rmsd 3.00175e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9429999 vol min/aver 0.349! load imb.: force 11.9% pme mesh/force 1.093 Step Time 9430000 18860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60758e+03 2.43907e+04 1.78561e+04 1.51262e+02 3.38913e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64090e+04 -2.41952e+03 -2.59726e+05 6.01458e+02 -1.44741e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54389e+04 -8.93017e+04 2.70097e+05 2.96741e+02 8.35736e+00 Constr. rmsd 3.10592e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9430999 vol min/aver 0.341! load imb.: force 12.4% pme mesh/force 1.109 Step Time 9431000 18862.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39702e+03 2.47352e+04 1.77848e+04 1.94922e+02 3.39329e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64270e+04 -2.12040e+03 -2.59882e+05 5.95073e+02 -1.44475e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57597e+04 -8.87152e+04 2.70016e+05 2.98458e+02 5.54034e+02 Constr. rmsd 3.07067e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9431999 vol min/aver 0.335! load imb.: force 11.1% pme mesh/force 1.064 Step Time 9432000 18864.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30465e+03 2.48010e+04 1.77823e+04 1.89781e+02 3.44991e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63186e+04 -2.33222e+03 -2.59327e+05 5.82433e+02 -1.44231e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55049e+04 -8.87262e+04 2.70078e+05 2.97094e+02 5.38085e+02 Constr. rmsd 2.96259e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9432999 vol min/aver 0.348! load imb.: force 11.4% pme mesh/force 1.090 Step Time 9433000 18866.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37980e+03 2.45977e+04 1.80503e+04 2.40596e+02 3.46736e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60334e+04 -2.55235e+03 -2.58546e+05 6.31661e+02 -1.43697e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58762e+04 -8.78211e+04 2.70187e+05 2.99081e+02 -9.72206e+01 Constr. rmsd 2.99334e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9433999 vol min/aver 0.350! load imb.: force 13.7% pme mesh/force 1.104 Step Time 9434000 18868.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60514e+03 2.44969e+04 1.78487e+04 2.34675e+02 3.44719e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60574e+04 -2.01396e+03 -2.59186e+05 6.48687e+02 -1.43862e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53736e+04 -8.84880e+04 2.70244e+05 2.96391e+02 2.40876e+02 Constr. rmsd 3.09210e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9434999 vol min/aver 0.343! load imb.: force 9.8% pme mesh/force 1.096 Step Time 9435000 18870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51691e+03 2.40716e+04 1.79678e+04 2.15333e+02 3.35121e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62154e+04 -2.43046e+03 -2.58939e+05 6.27784e+02 -1.44403e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52687e+04 -8.91347e+04 2.70103e+05 2.95830e+02 -4.39776e+02 Constr. rmsd 3.00012e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9435999 vol min/aver 0.345! load imb.: force 14.6% pme mesh/force 1.076 Step Time 9436000 18872.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47796e+03 2.39467e+04 1.79313e+04 1.65023e+02 3.49057e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62917e+04 -2.43551e+03 -2.59304e+05 6.03687e+02 -1.44832e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49742e+04 -8.98580e+04 2.70373e+05 2.94253e+02 2.23801e+02 Constr. rmsd 2.97887e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9436999 vol min/aver 0.337! load imb.: force 12.8% pme mesh/force 1.071 Step Time 9437000 18874.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39374e+03 2.40565e+04 1.78988e+04 1.82777e+02 3.42144e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61871e+04 -2.55041e+03 -2.59002e+05 5.67231e+02 -1.44845e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47177e+04 -9.01273e+04 2.70356e+05 2.92881e+02 -2.29325e+02 Constr. rmsd 2.89943e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9437999 vol min/aver 0.336! load imb.: force 13.9% pme mesh/force 1.051 Step Time 9438000 18876.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51467e+03 2.41579e+04 1.80358e+04 1.92056e+02 3.42632e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61550e+04 -2.61584e+03 -2.58765e+05 6.59067e+02 -1.44240e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54480e+04 -8.87922e+04 2.70403e+05 2.96790e+02 2.92343e+02 Constr. rmsd 2.94867e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9438999 vol min/aver 0.332! load imb.: force 10.5% pme mesh/force 1.082 Step Time 9439000 18878.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49703e+03 2.42554e+04 1.80743e+04 1.98142e+02 3.39779e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60504e+04 -2.93537e+03 -2.58573e+05 6.34618e+02 -1.44401e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53280e+04 -8.90731e+04 2.70421e+05 2.96147e+02 -1.53463e+02 Constr. rmsd 3.07491e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9439999 vol min/aver 0.340! load imb.: force 10.9% pme mesh/force 1.057 Step Time 9440000 18880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41222e+03 2.37702e+04 1.79595e+04 1.61426e+02 3.46130e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62951e+04 -2.34540e+03 -2.59084e+05 6.57350e+02 -1.44713e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57748e+04 -8.89378e+04 2.70608e+05 2.98539e+02 2.72761e+02 Constr. rmsd 2.92712e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 9440999 vol min/aver 0.352! load imb.: force 9.7% pme mesh/force 1.076 Step Time 9441000 18882.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61724e+03 2.46641e+04 1.79619e+04 1.70823e+02 3.37926e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58046e+04 -2.08127e+03 -2.59118e+05 6.12195e+02 -1.43989e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54295e+04 -8.85597e+04 2.70720e+05 2.96691e+02 2.83202e+02 Constr. rmsd 3.08997e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9441999 vol min/aver 0.329! load imb.: force 9.1% pme mesh/force 1.074 Step Time 9442000 18884.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37644e+03 2.45798e+04 1.78652e+04 1.75165e+02 3.42292e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59512e+04 -2.37395e+03 -2.59091e+05 6.23829e+02 -1.44471e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51907e+04 -8.92801e+04 2.70606e+05 2.95412e+02 1.45619e+02 Constr. rmsd 3.04592e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9442999 vol min/aver 0.331! load imb.: force 8.8% pme mesh/force 1.087 Step Time 9443000 18886.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27400e+03 2.44612e+04 1.80055e+04 1.50041e+02 3.48973e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61007e+04 -1.92400e+03 -2.59637e+05 6.12962e+02 -1.44467e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47474e+04 -8.97193e+04 2.70824e+05 2.93040e+02 3.62140e+02 Constr. rmsd 2.98150e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 9443999 vol min/aver 0.345! load imb.: force 17.1% pme mesh/force 1.001 Step Time 9444000 18888.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54100e+03 2.41119e+04 1.77138e+04 1.94657e+02 3.33462e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57193e+04 -2.11371e+03 -2.59066e+05 6.01890e+02 -1.44962e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49361e+04 -9.00263e+04 2.70684e+05 2.94050e+02 -1.81606e+02 Constr. rmsd 2.98632e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9444999 vol min/aver 0.342! load imb.: force 9.3% pme mesh/force 1.099 Step Time 9445000 18890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42647e+03 2.43152e+04 1.76476e+04 1.81106e+02 3.39294e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60577e+04 -2.54076e+03 -2.58940e+05 6.21153e+02 -1.44839e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53231e+04 -8.95155e+04 2.70851e+05 2.96121e+02 1.41709e+02 Constr. rmsd 2.91382e-06 DD step 9445999 vol min/aver 0.344 load imb.: force 10.4% pme mesh/force 1.102 Step Time 9446000 18892.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49067e+03 2.40403e+04 1.77087e+04 1.76856e+02 3.47151e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63957e+04 -2.19272e+03 -2.59798e+05 6.20589e+02 -1.45086e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44635e+04 -9.06224e+04 2.71048e+05 2.91520e+02 1.75857e+02 Constr. rmsd 3.05758e-06 DD step 9446999 vol min/aver 0.324 load imb.: force 11.6% pme mesh/force 1.099 Step Time 9447000 18894.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58976e+03 2.45471e+04 1.76603e+04 2.04759e+02 3.36252e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62014e+04 -3.29153e+03 -2.58758e+05 6.15446e+02 -1.44868e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52306e+04 -8.96374e+04 2.71111e+05 2.95626e+02 -4.76529e+02 Constr. rmsd 3.02643e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9447999 vol min/aver 0.322! load imb.: force 9.1% pme mesh/force 1.082 Step Time 9448000 18896.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46908e+03 2.40345e+04 1.78164e+04 1.62970e+02 3.52757e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63200e+04 -2.11795e+03 -2.59450e+05 6.35919e+02 -1.44602e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54172e+04 -8.91844e+04 2.70969e+05 2.96625e+02 2.81248e+02 Constr. rmsd 2.95736e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9448999 vol min/aver 0.337! load imb.: force 14.8% pme mesh/force 1.082 Step Time 9449000 18898.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58885e+03 2.47853e+04 1.78995e+04 2.30836e+02 3.39491e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63657e+04 -2.89091e+03 -2.58586e+05 6.48374e+02 -1.43563e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57952e+04 -8.77681e+04 2.70912e+05 2.98648e+02 -5.95494e+01 Constr. rmsd 3.08897e-06 DD step 9449999 vol min/aver 0.339 load imb.: force 11.6% pme mesh/force 1.066 Step Time 9450000 18900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54133e+03 2.46033e+04 1.78079e+04 1.75485e+02 3.36327e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61953e+04 -3.03255e+03 -2.58444e+05 5.78635e+02 -1.44211e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56693e+04 -8.85418e+04 2.71006e+05 2.97974e+02 -2.88834e+02 Constr. rmsd 3.15229e-06 DD step 9450999 vol min/aver 0.324 load imb.: force 9.1% pme mesh/force 1.084 Step Time 9451000 18902.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52344e+03 2.37199e+04 1.77717e+04 1.62370e+02 3.39990e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65924e+04 -2.25412e+03 -2.59728e+05 6.24875e+02 -1.45187e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51460e+04 -9.00413e+04 2.70811e+05 2.95173e+02 1.65437e+02 Constr. rmsd 3.08532e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9451999 vol min/aver 0.319! load imb.: force 10.2% pme mesh/force 1.126 Step Time 9452000 18904.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44456e+03 2.43512e+04 1.78720e+04 1.88956e+02 3.42076e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63070e+04 -2.46027e+03 -2.59339e+05 6.32805e+02 -1.44582e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51938e+04 -8.93884e+04 2.70791e+05 2.95429e+02 1.97977e+02 Constr. rmsd 3.06737e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9452999 vol min/aver 0.335! load imb.: force 10.1% pme mesh/force 1.097 Step Time 9453000 18906.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53786e+03 2.41726e+04 1.78929e+04 1.84603e+02 3.53137e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62914e+04 -2.08382e+03 -2.59180e+05 6.22685e+02 -1.44031e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52886e+04 -8.87423e+04 2.70827e+05 2.95936e+02 8.47291e+01 Constr. rmsd 3.02209e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9453999 vol min/aver 0.322! load imb.: force 10.7% pme mesh/force 1.076 Step Time 9454000 18908.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51158e+03 2.46290e+04 1.78851e+04 2.00147e+02 3.27981e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59703e+04 -2.67069e+03 -2.58532e+05 6.05577e+02 -1.44122e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60958e+04 -8.80258e+04 2.70887e+05 3.00257e+02 -2.88137e+02 Constr. rmsd 3.08734e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9454999 vol min/aver 0.326! load imb.: force 12.0% pme mesh/force 1.095 Step Time 9455000 18910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59083e+03 2.44107e+04 1.78529e+04 2.06036e+02 3.39278e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61375e+04 -2.73298e+03 -2.58362e+05 6.70512e+02 -1.43834e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50813e+04 -8.87529e+04 2.71052e+05 2.94827e+02 -2.30700e+02 Constr. rmsd 3.08585e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9455999 vol min/aver 0.311! load imb.: force 13.4% pme mesh/force 1.098 Step Time 9456000 18912.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43659e+03 2.41596e+04 1.80323e+04 1.45248e+02 3.48350e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60879e+04 -2.81345e+03 -2.59405e+05 6.22796e+02 -1.45250e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57998e+04 -8.94505e+04 2.71229e+05 2.98673e+02 -1.88284e+02 Constr. rmsd 3.00885e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9456999 vol min/aver 0.306! load imb.: force 11.1% pme mesh/force 1.126 Step Time 9457000 18914.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60208e+03 2.43480e+04 1.77883e+04 1.88412e+02 3.39274e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62418e+04 -3.23153e+03 -2.58451e+05 6.21460e+02 -1.44500e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53093e+04 -8.91904e+04 2.71239e+05 2.96047e+02 -5.55375e+02 Constr. rmsd 3.07598e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9457999 vol min/aver 0.334! load imb.: force 10.1% pme mesh/force 1.094 Step Time 9458000 18916.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43327e+03 2.47549e+04 1.77651e+04 1.71366e+02 3.40407e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62648e+04 -2.38230e+03 -2.59355e+05 6.16775e+02 -1.44327e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49980e+04 -8.93288e+04 2.71298e+05 2.94381e+02 3.43532e+02 Constr. rmsd 3.06644e-06 DD step 9458999 vol min/aver 0.334 load imb.: force 9.3% pme mesh/force 1.126 Step Time 9459000 18918.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60167e+03 2.43647e+04 1.78363e+04 2.12094e+02 3.45233e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63275e+04 -2.43135e+03 -2.58948e+05 6.45852e+02 -1.43939e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59098e+04 -8.80291e+04 2.71229e+05 2.99262e+02 -1.48683e+02 Constr. rmsd 3.03697e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9459999 vol min/aver 0.318! load imb.: force 10.8% pme mesh/force 1.088 Step Time 9460000 18920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58554e+03 2.45493e+04 1.78122e+04 2.25168e+02 3.34419e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64318e+04 -1.84782e+03 -2.59811e+05 6.69774e+02 -1.44041e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61353e+04 -8.79058e+04 2.71281e+05 3.00469e+02 -3.09144e+02 Constr. rmsd 3.07633e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9460999 vol min/aver 0.310! load imb.: force 8.5% pme mesh/force 1.150 Step Time 9461000 18922.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48048e+03 2.42142e+04 1.78110e+04 1.77650e+02 3.34677e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65591e+04 -2.04658e+03 -2.60061e+05 6.66779e+02 -1.44851e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46128e+04 -9.02384e+04 2.71202e+05 2.92319e+02 -2.82877e+02 Constr. rmsd 2.99622e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9461999 vol min/aver 0.296! load imb.: force 10.6% pme mesh/force 1.122 Step Time 9462000 18924.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57401e+03 2.42215e+04 1.76768e+04 1.76468e+02 3.39097e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64085e+04 -2.27516e+03 -2.59262e+05 6.40725e+02 -1.44448e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54074e+04 -8.90409e+04 2.71223e+05 2.96572e+02 -1.04665e+02 Constr. rmsd 3.05953e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9462999 vol min/aver 0.312! load imb.: force 10.5% pme mesh/force 1.046 Step Time 9463000 18926.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40498e+03 2.49108e+04 1.79117e+04 2.06479e+02 3.42948e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61645e+04 -1.89754e+03 -2.59278e+05 6.55372e+02 -1.43493e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48029e+04 -8.86896e+04 2.71402e+05 2.93336e+02 1.92759e+02 Constr. rmsd 2.89438e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9463999 vol min/aver 0.298! load imb.: force 9.4% pme mesh/force 1.154 Step Time 9464000 18928.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39992e+03 2.47802e+04 1.79520e+04 1.99082e+02 3.41237e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64837e+04 -2.30149e+03 -2.59252e+05 6.04568e+02 -1.43722e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47365e+04 -8.89856e+04 2.71380e+05 2.92981e+02 3.07391e+02 Constr. rmsd 3.00811e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9464999 vol min/aver 0.287! load imb.: force 12.0% pme mesh/force 1.118 Step Time 9465000 18930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45596e+03 2.45671e+04 1.78027e+04 1.98204e+02 3.42742e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64506e+04 -2.58022e+03 -2.58798e+05 6.41673e+02 -1.43834e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58366e+04 -8.79977e+04 2.71356e+05 2.98869e+02 -1.56211e+02 Constr. rmsd 3.01756e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9465999 vol min/aver 0.288! load imb.: force 13.8% pme mesh/force 1.098 Step Time 9466000 18932.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44304e+03 2.46123e+04 1.78293e+04 1.53363e+02 3.35505e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62279e+04 -2.10055e+03 -2.59181e+05 6.15199e+02 -1.44045e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55556e+04 -8.84897e+04 2.71286e+05 2.97366e+02 -2.16522e+02 Constr. rmsd 3.01423e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9466999 vol min/aver 0.296! load imb.: force 8.6% pme mesh/force 1.112 Step Time 9467000 18934.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51835e+03 2.45394e+04 1.77571e+04 1.80444e+02 3.32971e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63235e+04 -1.92768e+03 -2.59211e+05 6.25180e+02 -1.43865e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48828e+04 -8.89822e+04 2.71438e+05 2.93764e+02 -1.00918e+02 Constr. rmsd 2.89051e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9467999 vol min/aver 0.302! load imb.: force 12.3% pme mesh/force 1.120 Step Time 9468000 18936.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52880e+03 2.41156e+04 1.78879e+04 1.72733e+02 3.35674e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62185e+04 -2.18003e+03 -2.59504e+05 6.19952e+02 -1.44783e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52700e+04 -8.95134e+04 2.71621e+05 2.95837e+02 1.95934e+02 Constr. rmsd 3.01149e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9468999 vol min/aver 0.320! load imb.: force 9.8% pme mesh/force 1.087 Step Time 9469000 18938.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54456e+03 2.45894e+04 1.78884e+04 1.70780e+02 3.40825e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63268e+04 -3.24791e+03 -2.58676e+05 6.03373e+02 -1.44392e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48030e+04 -8.95894e+04 2.71743e+05 2.93337e+02 5.17044e+01 Constr. rmsd 2.97474e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9469999 vol min/aver 0.329! load imb.: force 11.8% pme mesh/force 1.077 Step Time 9470000 18940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.79605e+03 2.43175e+04 1.78149e+04 1.95881e+02 3.45038e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63825e+04 -2.17041e+03 -2.59655e+05 6.04550e+02 -1.44264e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51765e+04 -8.90876e+04 2.71856e+05 2.95336e+02 -1.42070e+02 Constr. rmsd 2.97359e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9470999 vol min/aver 0.342! load imb.: force 10.7% pme mesh/force 1.079 Step Time 9471000 18942.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39367e+03 2.42267e+04 1.77659e+04 1.83526e+02 3.40484e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64660e+04 -2.39992e+03 -2.59899e+05 5.97479e+02 -1.45261e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49323e+04 -9.03284e+04 2.71810e+05 2.94029e+02 -7.98191e+01 Constr. rmsd 2.91119e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9471999 vol min/aver 0.332! load imb.: force 9.4% pme mesh/force 1.072 Step Time 9472000 18944.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39244e+03 2.44467e+04 1.78479e+04 2.16300e+02 3.39399e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65186e+04 -2.49192e+03 -2.59378e+05 6.14445e+02 -1.44440e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53279e+04 -8.91118e+04 2.71822e+05 2.96147e+02 2.87785e+02 Constr. rmsd 2.97910e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9472999 vol min/aver 0.316! load imb.: force 8.4% pme mesh/force 1.120 Step Time 9473000 18946.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57943e+03 2.46868e+04 1.79227e+04 1.89596e+02 3.30960e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62634e+04 -2.18181e+03 -2.60144e+05 6.24317e+02 -1.44750e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57195e+04 -8.90307e+04 2.71892e+05 2.98243e+02 -2.72570e+02 Constr. rmsd 3.06074e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9473999 vol min/aver 0.284! load imb.: force 9.2% pme mesh/force 1.120 Step Time 9474000 18948.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46695e+03 2.39797e+04 1.78744e+04 1.91847e+02 3.43947e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64189e+04 -2.11271e+03 -2.59992e+05 6.09730e+02 -1.45123e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50298e+04 -9.00936e+04 2.71830e+05 2.94551e+02 5.95225e+00 Constr. rmsd 2.96976e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9474999 vol min/aver 0.314! load imb.: force 9.4% pme mesh/force 1.130 Step Time 9475000 18950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59306e+03 2.42266e+04 1.79708e+04 2.02774e+02 3.51628e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62879e+04 -2.35520e+03 -2.59573e+05 6.37715e+02 -1.44493e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43820e+04 -9.01108e+04 2.71869e+05 2.91083e+02 1.19089e+02 Constr. rmsd 2.99659e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9475999 vol min/aver 0.322! load imb.: force 10.0% pme mesh/force 1.140 Step Time 9476000 18952.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41790e+03 2.46410e+04 1.80234e+04 1.72262e+02 3.33055e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62688e+04 -2.48290e+03 -2.59682e+05 6.28505e+02 -1.44683e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51576e+04 -8.95253e+04 2.71937e+05 2.95235e+02 -8.06341e+00 Constr. rmsd 3.01574e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9476999 vol min/aver 0.341! load imb.: force 10.9% pme mesh/force 1.128 Step Time 9477000 18954.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64787e+03 2.45117e+04 1.80734e+04 1.74590e+02 3.42588e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64031e+04 -2.06276e+03 -2.60284e+05 6.24896e+02 -1.44485e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50491e+04 -8.94358e+04 2.71968e+05 2.94655e+02 1.92078e+02 Constr. rmsd 3.01102e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9477999 vol min/aver 0.328! load imb.: force 9.9% pme mesh/force 1.125 Step Time 9478000 18956.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62314e+03 2.42426e+04 1.76917e+04 1.77579e+02 3.36329e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61861e+04 -2.36980e+03 -2.59483e+05 6.50214e+02 -1.44918e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47619e+04 -9.01565e+04 2.71900e+05 2.93117e+02 -3.11277e+02 Constr. rmsd 3.08637e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9478999 vol min/aver 0.324! load imb.: force 9.1% pme mesh/force 1.161 Step Time 9479000 18958.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43486e+03 2.42065e+04 1.80154e+04 2.14983e+02 3.44269e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61563e+04 -2.03423e+03 -2.59805e+05 5.86564e+02 -1.44782e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52910e+04 -8.94908e+04 2.71942e+05 2.95949e+02 1.10874e+02 Constr. rmsd 3.10767e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 9479999 vol min/aver 0.336! load imb.: force 15.9% pme mesh/force 1.131 Step Time 9480000 18960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43782e+03 2.41487e+04 1.80249e+04 1.76714e+02 3.48994e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62009e+04 -1.86954e+03 -2.59206e+05 6.32257e+02 -1.43965e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56091e+04 -8.83556e+04 2.71969e+05 2.97652e+02 3.81275e+02 Constr. rmsd 2.99524e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9480999 vol min/aver 0.340! load imb.: force 10.8% pme mesh/force 1.121 Step Time 9481000 18962.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30928e+03 2.43126e+04 1.78941e+04 1.62657e+02 3.48948e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60521e+04 -1.42489e+03 -2.59872e+05 5.77998e+02 -1.44498e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53068e+04 -8.91915e+04 2.71972e+05 2.96034e+02 4.93638e+02 Constr. rmsd 3.15381e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9481999 vol min/aver 0.315! load imb.: force 11.2% pme mesh/force 1.112 Step Time 9482000 18964.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42783e+03 2.39965e+04 1.78608e+04 1.49334e+02 3.49642e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61052e+04 -2.25267e+03 -2.58640e+05 5.88453e+02 -1.44268e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50914e+04 -8.91767e+04 2.72048e+05 2.94881e+02 4.53299e+02 Constr. rmsd 3.04138e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9482999 vol min/aver 0.307! load imb.: force 8.4% pme mesh/force 1.111 Step Time 9483000 18966.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56028e+03 2.45435e+04 1.78674e+04 1.53452e+02 3.41170e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58855e+04 -2.40391e+03 -2.58979e+05 5.89544e+02 -1.44371e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58231e+04 -8.85482e+04 2.72107e+05 2.98797e+02 -1.46874e+02 Constr. rmsd 2.95820e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 9483999 vol min/aver 0.311! load imb.: force 10.4% pme mesh/force 1.122 Step Time 9484000 18968.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63917e+03 2.43041e+04 1.78079e+04 1.99788e+02 3.40426e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62387e+04 -2.15043e+03 -2.59129e+05 5.83766e+02 -1.44102e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45575e+04 -8.95445e+04 2.72215e+05 2.92023e+02 -1.73087e+02 Constr. rmsd 2.91431e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9484999 vol min/aver 0.312! load imb.: force 10.8% pme mesh/force 1.097 Step Time 9485000 18970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51963e+03 2.45371e+04 1.79871e+04 1.99014e+02 3.41726e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61568e+04 -1.90516e+03 -2.59653e+05 6.20248e+02 -1.44121e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51873e+04 -8.89332e+04 2.72234e+05 2.95394e+02 5.19206e+02 Constr. rmsd 2.97419e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9485999 vol min/aver 0.290! load imb.: force 9.9% pme mesh/force 1.124 Step Time 9486000 18972.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44127e+03 2.42837e+04 1.78694e+04 1.84905e+02 3.44413e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58487e+04 -2.23284e+03 -2.58591e+05 6.33139e+02 -1.44119e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54895e+04 -8.86292e+04 2.72067e+05 2.97012e+02 4.75782e+02 Constr. rmsd 3.13587e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9486999 vol min/aver 0.291! load imb.: force 8.9% pme mesh/force 1.132 Step Time 9487000 18974.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29510e+03 2.44017e+04 1.81152e+04 2.12339e+02 3.41784e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58344e+04 -2.20682e+03 -2.58988e+05 6.57388e+02 -1.44261e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56394e+04 -8.86218e+04 2.71946e+05 2.97814e+02 -1.71672e+02 Constr. rmsd 2.94351e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9487999 vol min/aver 0.297! load imb.: force 11.6% pme mesh/force 1.132 Step Time 9488000 18976.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44392e+03 2.42085e+04 1.78712e+04 2.04539e+02 3.41433e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61482e+04 -1.75700e+03 -2.59315e+05 6.17574e+02 -1.44163e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56358e+04 -8.85277e+04 2.72126e+05 2.97795e+02 -5.86085e+01 Constr. rmsd 3.11030e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9488999 vol min/aver 0.311! load imb.: force 10.9% pme mesh/force 1.105 Step Time 9489000 18978.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45516e+03 2.41206e+04 1.78934e+04 1.93163e+02 3.43608e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60924e+04 -2.46309e+03 -2.58524e+05 6.08206e+02 -1.44188e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52694e+04 -8.89185e+04 2.72280e+05 2.95834e+02 1.82651e+02 Constr. rmsd 3.04649e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9489999 vol min/aver 0.291! load imb.: force 10.8% pme mesh/force 1.099 Step Time 9490000 18980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51340e+03 2.43761e+04 1.81090e+04 2.20473e+02 3.36438e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60243e+04 -2.46698e+03 -2.59112e+05 6.09453e+02 -1.44362e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51428e+04 -8.92190e+04 2.72428e+05 2.95156e+02 8.45952e+01 Constr. rmsd 2.95775e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9490999 vol min/aver 0.309! load imb.: force 9.9% pme mesh/force 1.133 Step Time 9491000 18982.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56628e+03 2.42672e+04 1.81204e+04 1.89560e+02 3.38362e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56689e+04 -1.73165e+03 -2.59037e+05 6.25442e+02 -1.43947e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52829e+04 -8.86639e+04 2.72215e+05 2.95906e+02 9.27076e+00 Constr. rmsd 3.00938e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9491999 vol min/aver 0.313! load imb.: force 10.4% pme mesh/force 1.109 Step Time 9492000 18984.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59756e+03 2.46901e+04 1.80136e+04 1.68533e+02 3.40279e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58333e+04 -2.59379e+03 -2.58234e+05 5.47503e+02 -1.43574e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57888e+04 -8.77854e+04 2.72422e+05 2.98613e+02 -2.32115e+02 Constr. rmsd 2.96505e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 9492999 vol min/aver 0.325! load imb.: force 12.7% pme mesh/force 1.075 Step Time 9493000 18986.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33243e+03 2.40128e+04 1.80001e+04 1.79209e+02 3.37957e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59592e+04 -2.37673e+03 -2.59010e+05 6.58856e+02 -1.44865e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54767e+04 -8.93879e+04 2.72513e+05 2.96943e+02 2.02605e+02 Constr. rmsd 3.25475e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9493999 vol min/aver 0.336! load imb.: force 13.8% pme mesh/force 1.109 Step Time 9494000 18988.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49542e+03 2.40344e+04 1.79181e+04 2.07852e+02 3.63636e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60827e+04 -2.20302e+03 -2.59059e+05 6.17177e+02 -1.44270e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53658e+04 -8.89042e+04 2.72490e+05 2.96350e+02 3.05921e+02 Constr. rmsd 2.92861e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9494999 vol min/aver 0.321! load imb.: force 10.8% pme mesh/force 1.130 Step Time 9495000 18990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39952e+03 2.39961e+04 1.78713e+04 1.98934e+02 3.57539e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59573e+04 -2.07606e+03 -2.59307e+05 6.13634e+02 -1.44771e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57272e+04 -8.90440e+04 2.72336e+05 2.98284e+02 1.25772e+02 Constr. rmsd 2.97233e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 9495999 vol min/aver 0.345! load imb.: force 8.0% pme mesh/force 1.140 Step Time 9496000 18992.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52312e+03 2.41711e+04 1.80716e+04 2.18327e+02 3.35965e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59300e+04 -2.19737e+03 -2.59079e+05 6.02117e+02 -1.44400e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53029e+04 -8.90972e+04 2.72513e+05 2.96013e+02 -2.31048e+02 Constr. rmsd 2.95641e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9496999 vol min/aver 0.344! load imb.: force 27.5% pme mesh/force 0.992 Step Time 9497000 18994.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45501e+03 2.40360e+04 1.79836e+04 2.30316e+02 3.45085e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62158e+04 -1.60002e+03 -2.60200e+05 6.05121e+02 -1.44823e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51954e+04 -8.96277e+04 2.72722e+05 2.95438e+02 1.46370e+02 Constr. rmsd 2.96357e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9497999 vol min/aver 0.333! load imb.: force 15.2% pme mesh/force 1.095 Step Time 9498000 18996.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48955e+03 2.39934e+04 1.79434e+04 2.11167e+02 3.40259e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59262e+04 -2.91785e+03 -2.58428e+05 6.24188e+02 -1.44756e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52750e+04 -8.94805e+04 2.72717e+05 2.95864e+02 2.07973e+02 Constr. rmsd 3.07269e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9498999 vol min/aver 0.350! load imb.: force 8.9% pme mesh/force 1.103 Step Time 9499000 18998.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24680e+03 2.42280e+04 1.79388e+04 1.88440e+02 3.48756e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60309e+04 -2.28248e+03 -2.59298e+05 6.11800e+02 -1.44848e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43178e+04 -9.05307e+04 2.72872e+05 2.90740e+02 1.20289e+02 Constr. rmsd 2.87927e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9499999 vol min/aver 0.335! load imb.: force 11.8% pme mesh/force 1.048 Step Time 9500000 19000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31916e+03 2.39199e+04 1.79134e+04 2.04654e+02 3.40844e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61304e+04 -2.02882e+03 -2.59714e+05 6.11804e+02 -1.45235e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48754e+04 -9.03594e+04 2.72857e+05 2.93725e+02 -9.35531e+01 Constr. rmsd 2.96086e-06 DD step 9500999 vol min/aver 0.326 load imb.: force 9.8% pme mesh/force 1.069 Step Time 9501000 19002.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29861e+03 2.43443e+04 1.80982e+04 1.82397e+02 3.46521e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61671e+04 -1.69767e+03 -2.60383e+05 6.43324e+02 -1.44882e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52840e+04 -8.95979e+04 2.72836e+05 2.95911e+02 3.68654e+02 Constr. rmsd 3.01804e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9501999 vol min/aver 0.338! load imb.: force 10.4% pme mesh/force 1.092 Step Time 9502000 19004.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28307e+03 2.42892e+04 1.78381e+04 1.72877e+02 3.53786e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61842e+04 -2.60227e+03 -2.58413e+05 6.32612e+02 -1.44078e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56248e+04 -8.84529e+04 2.72857e+05 2.97736e+02 2.81739e+02 Constr. rmsd 3.03289e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9502999 vol min/aver 0.328! load imb.: force 8.5% pme mesh/force 1.115 Step Time 9503000 19006.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42401e+03 2.42721e+04 1.79478e+04 1.61601e+02 3.45411e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58432e+04 -2.07013e+03 -2.59590e+05 6.45125e+02 -1.44912e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47573e+04 -9.01546e+04 2.72961e+05 2.93092e+02 3.58007e+02 Constr. rmsd 2.84836e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9503999 vol min/aver 0.339! load imb.: force 12.5% pme mesh/force 1.092 Step Time 9504000 19008.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50385e+03 2.44094e+04 1.80040e+04 1.90097e+02 3.32999e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57133e+04 -3.11761e+03 -2.57654e+05 5.89698e+02 -1.44031e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55008e+04 -8.85304e+04 2.72962e+05 2.97072e+02 -2.34130e+02 Constr. rmsd 2.95890e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9504999 vol min/aver 0.321! load imb.: force 10.8% pme mesh/force 1.081 Step Time 9505000 19010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50778e+03 2.43188e+04 1.78969e+04 1.76181e+02 3.49163e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59631e+04 -2.65582e+03 -2.58900e+05 6.60777e+02 -1.44540e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56824e+04 -8.88580e+04 2.73024e+05 2.98044e+02 -1.24183e+01 Constr. rmsd 3.03939e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9505999 vol min/aver 0.335! load imb.: force 30.9% pme mesh/force 1.027 Step Time 9506000 19012.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.74043e+03 2.45163e+04 1.79262e+04 2.00834e+02 3.30733e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58246e+04 -2.07601e+03 -2.59242e+05 6.77860e+02 -1.44125e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56433e+04 -8.84815e+04 2.73024e+05 2.97835e+02 -6.11692e+01 Constr. rmsd 2.87777e-06 DD step 9506999 vol min/aver 0.337 load imb.: force 8.8% pme mesh/force 1.090 Step Time 9507000 19014.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44907e+03 2.41846e+04 1.78701e+04 1.90578e+02 3.38335e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59099e+04 -2.02324e+03 -2.60233e+05 6.85669e+02 -1.45583e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50839e+04 -9.04987e+04 2.73055e+05 2.94840e+02 1.57300e+02 Constr. rmsd 3.00676e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9507999 vol min/aver 0.339! load imb.: force 10.1% pme mesh/force 1.077 Step Time 9508000 19016.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50805e+03 2.42180e+04 1.79538e+04 1.88116e+02 3.54197e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59871e+04 -2.39015e+03 -2.60093e+05 6.23689e+02 -1.45463e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49593e+04 -9.05035e+04 2.73058e+05 2.94174e+02 1.28922e+02 Constr. rmsd 3.04281e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9508999 vol min/aver 0.342! load imb.: force 11.0% pme mesh/force 1.073 Step Time 9509000 19018.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36926e+03 2.41991e+04 1.80922e+04 2.03280e+02 3.45914e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58487e+04 -2.11258e+03 -2.59354e+05 6.90937e+02 -1.44604e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48662e+04 -8.97376e+04 2.73198e+05 2.93675e+02 3.05188e+02 Constr. rmsd 3.02045e-06 DD step 9509999 vol min/aver 0.322 load imb.: force 11.0% pme mesh/force 1.111 Step Time 9510000 19020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36259e+03 2.37160e+04 1.80818e+04 1.98347e+02 3.48058e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58542e+04 -2.33541e+03 -2.59336e+05 6.68741e+02 -1.45309e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53167e+04 -8.99924e+04 2.73193e+05 2.96087e+02 -2.30780e+02 Constr. rmsd 2.98459e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 9510999 vol min/aver 0.336! load imb.: force 12.5% pme mesh/force 1.104 Step Time 9511000 19022.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50951e+03 2.45259e+04 1.79966e+04 1.88475e+02 3.40044e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57913e+04 -2.22380e+03 -2.58585e+05 5.84791e+02 -1.43812e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55501e+04 -8.82616e+04 2.73263e+05 2.97336e+02 -1.41054e+02 Constr. rmsd 2.97556e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9511999 vol min/aver 0.340! load imb.: force 12.7% pme mesh/force 1.091 Step Time 9512000 19024.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.76222e+03 2.40580e+04 1.78019e+04 1.72660e+02 3.34881e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58484e+04 -2.29293e+03 -2.59205e+05 6.43064e+02 -1.44863e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59741e+04 -8.88884e+04 2.73308e+05 2.99606e+02 -1.01430e+02 Constr. rmsd 2.91378e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9512999 vol min/aver 0.341! load imb.: force 8.2% pme mesh/force 1.110 Step Time 9513000 19026.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50158e+03 2.45017e+04 1.80144e+04 2.09397e+02 3.38700e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57291e+04 -2.35890e+03 -2.59255e+05 6.62910e+02 -1.44608e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54937e+04 -8.91142e+04 2.73318e+05 2.97034e+02 1.84917e+02 Constr. rmsd 2.91714e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9513999 vol min/aver 0.324! load imb.: force 17.5% pme mesh/force 1.115 Step Time 9514000 19028.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38736e+03 2.42729e+04 1.80097e+04 2.20426e+02 3.47175e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57639e+04 -2.70521e+03 -2.58809e+05 6.30882e+02 -1.44758e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49700e+04 -8.97875e+04 2.73335e+05 2.94231e+02 -1.67873e+02 Constr. rmsd 2.95441e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9514999 vol min/aver 0.312! load imb.: force 11.9% pme mesh/force 1.093 Step Time 9515000 19030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54681e+03 2.46434e+04 1.79308e+04 1.86643e+02 3.35784e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56570e+04 -3.21562e+03 -2.57943e+05 5.58076e+02 -1.44278e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54986e+04 -8.87797e+04 2.73364e+05 2.97060e+02 -1.84805e+02 Constr. rmsd 2.97707e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9515999 vol min/aver 0.317! load imb.: force 7.8% pme mesh/force 1.089 Step Time 9516000 19032.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41547e+03 2.45276e+04 1.79252e+04 2.06971e+02 3.31382e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57326e+04 -1.95927e+03 -2.59057e+05 6.44271e+02 -1.44250e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54594e+04 -8.87908e+04 2.73344e+05 2.96851e+02 -1.04747e+01 Constr. rmsd 3.11436e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9516999 vol min/aver 0.318! load imb.: force 9.9% pme mesh/force 1.074 Step Time 9517000 19034.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64681e+03 2.43396e+04 1.79384e+04 1.93839e+02 3.37168e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58065e+04 -2.63646e+03 -2.58406e+05 6.14449e+02 -1.44131e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52897e+04 -8.88412e+04 2.73441e+05 2.95942e+02 -3.04562e+02 Constr. rmsd 2.93769e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9517999 vol min/aver 0.305! load imb.: force 13.1% pme mesh/force 1.038 Step Time 9518000 19036.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54336e+03 2.41398e+04 1.77650e+04 1.93771e+02 3.39462e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58220e+04 -1.78360e+03 -2.59677e+05 6.73507e+02 -1.44929e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51249e+04 -8.98037e+04 2.73384e+05 2.95060e+02 -3.15679e+02 Constr. rmsd 3.04996e-06 DD step 9518999 vol min/aver 0.331 load imb.: force 9.8% pme mesh/force 1.101 Step Time 9519000 19038.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48129e+03 2.43357e+04 1.78795e+04 1.85934e+02 3.63628e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60386e+04 -1.53348e+03 -2.59679e+05 6.39069e+02 -1.44016e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49702e+04 -8.90459e+04 2.73488e+05 2.94232e+02 1.96382e+02 Constr. rmsd 3.00540e-06 DD step 9519999 vol min/aver 0.338 load imb.: force 9.9% pme mesh/force 1.069 Step Time 9520000 19040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69969e+03 2.43384e+04 1.79272e+04 1.78083e+02 3.43884e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58377e+04 -2.92424e+03 -2.58299e+05 6.19497e+02 -1.44184e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52068e+04 -8.89775e+04 2.73481e+05 2.95498e+02 -2.07052e+02 Constr. rmsd 2.90676e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9520999 vol min/aver 0.338! load imb.: force 11.0% pme mesh/force 1.103 Step Time 9521000 19042.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39995e+03 2.41282e+04 1.79719e+04 1.65434e+02 3.41423e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61657e+04 -1.61141e+03 -2.60156e+05 6.17621e+02 -1.44905e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50435e+04 -8.98611e+04 2.73366e+05 2.94624e+02 2.86275e+02 Constr. rmsd 3.04908e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9521999 vol min/aver 0.325! load imb.: force 11.6% pme mesh/force 1.115 Step Time 9522000 19044.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64867e+03 2.45748e+04 1.78594e+04 1.99601e+02 3.44474e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56324e+04 -2.58032e+03 -2.58366e+05 5.97448e+02 -1.43989e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50412e+04 -8.89483e+04 2.73456e+05 2.94612e+02 -1.90173e+02 Constr. rmsd 2.89339e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9522999 vol min/aver 0.347! load imb.: force 12.1% pme mesh/force 1.055 Step Time 9523000 19046.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.73135e+03 2.41000e+04 1.78970e+04 1.72464e+02 3.43710e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57289e+04 -2.32941e+03 -2.58789e+05 5.79564e+02 -1.44472e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53962e+04 -8.90755e+04 2.73511e+05 2.96512e+02 -1.74860e+02 Constr. rmsd 3.03479e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9523999 vol min/aver 0.325! load imb.: force 8.9% pme mesh/force 1.068 Step Time 9524000 19048.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49616e+03 2.41595e+04 1.79777e+04 2.01725e+02 3.48989e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58465e+04 -2.46127e+03 -2.58909e+05 5.84776e+02 -1.44614e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59205e+04 -8.86940e+04 2.73572e+05 2.99319e+02 -3.66976e+02 Constr. rmsd 3.02973e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 9524999 vol min/aver 0.332! load imb.: force 10.7% pme mesh/force 1.071 Step Time 9525000 19050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51281e+03 2.45909e+04 1.79705e+04 1.67147e+02 3.44533e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56461e+04 -1.51044e+03 -2.59760e+05 5.91374e+02 -1.44346e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55605e+04 -8.87859e+04 2.73581e+05 2.97392e+02 3.61372e+02 Constr. rmsd 2.92247e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9525999 vol min/aver 0.330! load imb.: force 11.1% pme mesh/force 1.100 Step Time 9526000 19052.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52278e+03 2.44441e+04 1.80046e+04 2.17219e+02 3.43921e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57978e+04 -2.42743e+03 -2.58293e+05 5.91313e+02 -1.43704e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49548e+04 -8.87491e+04 2.73435e+05 2.94150e+02 -8.57073e+01 Constr. rmsd 2.92281e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 9526999 vol min/aver 0.340! load imb.: force 11.5% pme mesh/force 1.091 Step Time 9527000 19054.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41688e+03 2.42096e+04 1.79413e+04 1.74143e+02 3.39681e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57708e+04 -2.59438e+03 -2.58391e+05 6.25454e+02 -1.44451e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44228e+04 -9.00280e+04 2.73493e+05 2.91302e+02 -6.82503e+00 Constr. rmsd 3.01007e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9527999 vol min/aver 0.335! load imb.: force 12.6% pme mesh/force 1.056 Step Time 9528000 19056.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39314e+03 2.42328e+04 1.78194e+04 2.02761e+02 3.45437e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60758e+04 -2.86838e+03 -2.58567e+05 6.16498e+02 -1.44641e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47035e+04 -8.99375e+04 2.73635e+05 2.92805e+02 -2.06099e+02 Constr. rmsd 2.88570e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9528999 vol min/aver 0.363! load imb.: force 10.0% pme mesh/force 1.093 Step Time 9529000 19058.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46035e+03 2.43456e+04 1.76937e+04 2.01891e+02 3.47145e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59910e+04 -1.98370e+03 -2.59208e+05 6.11851e+02 -1.44416e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48736e+04 -8.95423e+04 2.73698e+05 2.93715e+02 -7.17376e+01 Constr. rmsd 2.99244e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9529999 vol min/aver 0.327! load imb.: force 10.8% pme mesh/force 1.058 Step Time 9530000 19060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42950e+03 2.46451e+04 1.78808e+04 1.96327e+02 3.41961e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58230e+04 -2.33350e+03 -2.58726e+05 6.01723e+02 -1.44064e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47627e+04 -8.93011e+04 2.73774e+05 2.93122e+02 -1.76780e+02 Constr. rmsd 3.02113e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9530999 vol min/aver 0.318! load imb.: force 12.4% pme mesh/force 1.043 Step Time 9531000 19062.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28825e+03 2.45557e+04 1.78488e+04 1.47851e+02 3.35312e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59322e+04 -1.90081e+03 -2.59384e+05 6.29739e+02 -1.44529e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44725e+04 -9.00569e+04 2.73836e+05 2.91568e+02 -1.59674e+02 Constr. rmsd 2.95439e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9531999 vol min/aver 0.313! load imb.: force 10.1% pme mesh/force 1.066 Step Time 9532000 19064.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52681e+03 2.46135e+04 1.80240e+04 1.70444e+02 3.40671e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57962e+04 -2.54752e+03 -2.58552e+05 6.35200e+02 -1.43927e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50107e+04 -8.89159e+04 2.73909e+05 2.94449e+02 -9.67777e+01 Constr. rmsd 3.07060e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9532999 vol min/aver 0.332! load imb.: force 9.1% pme mesh/force 1.096 Step Time 9533000 19066.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36412e+03 2.40925e+04 1.79072e+04 1.97622e+02 3.45172e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59638e+04 -2.61393e+03 -2.58849e+05 6.31436e+02 -1.44855e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46502e+04 -9.02048e+04 2.73939e+05 2.92519e+02 -4.02686e+02 Constr. rmsd 3.11754e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9533999 vol min/aver 0.336! load imb.: force 11.8% pme mesh/force 1.055 Step Time 9534000 19068.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30010e+03 2.42002e+04 1.78768e+04 2.25355e+02 3.37402e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57888e+04 -2.22498e+03 -2.59245e+05 5.97545e+02 -1.45107e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47356e+04 -9.03718e+04 2.74098e+05 2.92977e+02 -1.29865e+02 Constr. rmsd 3.01457e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9534999 vol min/aver 0.343! load imb.: force 10.4% pme mesh/force 1.117 Step Time 9535000 19070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42132e+03 2.44954e+04 1.79398e+04 1.91015e+02 3.49393e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60289e+04 -2.57582e+03 -2.58835e+05 6.50512e+02 -1.44190e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60510e+04 -8.81388e+04 2.74126e+05 3.00017e+02 1.65983e+02 Constr. rmsd 3.00946e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9535999 vol min/aver 0.336! load imb.: force 9.3% pme mesh/force 1.093 Step Time 9536000 19072.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42828e+03 2.43987e+04 1.81164e+04 2.32916e+02 3.44904e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57417e+04 -1.84502e+03 -2.59326e+05 6.42247e+02 -1.44162e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57495e+04 -8.84123e+04 2.74238e+05 2.98403e+02 3.79216e+02 Constr. rmsd 3.04746e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9536999 vol min/aver 0.339! load imb.: force 9.0% pme mesh/force 1.093 Step Time 9537000 19074.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36458e+03 2.45826e+04 1.80582e+04 1.86941e+02 3.38939e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58566e+04 -1.80502e+03 -2.59453e+05 6.30176e+02 -1.44190e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51944e+04 -8.89951e+04 2.74122e+05 2.95432e+02 1.40936e+00 Constr. rmsd 3.17908e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9537999 vol min/aver 0.339! load imb.: force 11.1% pme mesh/force 1.111 Step Time 9538000 19076.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43101e+03 2.46984e+04 1.79863e+04 1.58777e+02 3.52108e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61753e+04 -1.81523e+03 -2.60120e+05 5.90628e+02 -1.44373e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48155e+04 -8.95577e+04 2.74289e+05 2.93404e+02 5.37149e+02 Constr. rmsd 3.01738e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9538999 vol min/aver 0.343! load imb.: force 10.4% pme mesh/force 1.096 Step Time 9539000 19078.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36540e+03 2.42503e+04 1.79256e+04 1.89269e+02 3.49574e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61307e+04 -2.29698e+03 -2.59303e+05 5.94921e+02 -1.44648e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55304e+04 -8.91172e+04 2.74258e+05 2.97231e+02 2.28306e+02 Constr. rmsd 2.97723e-06 DD step 9539999 vol min/aver 0.346 load imb.: force 8.6% pme mesh/force 1.096 Step Time 9540000 19080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45576e+03 2.37291e+04 1.79319e+04 2.14640e+02 3.45085e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60514e+04 -2.40443e+03 -2.59789e+05 6.41742e+02 -1.45718e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49693e+04 -9.07484e+04 2.74241e+05 2.94227e+02 4.34357e+02 Constr. rmsd 3.03409e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9540999 vol min/aver 0.334! load imb.: force 11.9% pme mesh/force 1.063 Step Time 9541000 19082.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31269e+03 2.41832e+04 1.79722e+04 1.85063e+02 3.53656e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61539e+04 -2.08181e+03 -2.59992e+05 6.25237e+02 -1.45105e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48169e+04 -9.02882e+04 2.74241e+05 2.93412e+02 8.91845e+00 Constr. rmsd 3.10810e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9541999 vol min/aver 0.323! load imb.: force 14.3% pme mesh/force 1.063 Step Time 9542000 19084.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38307e+03 2.40035e+04 1.78025e+04 1.43645e+02 3.47945e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60048e+04 -2.09798e+03 -2.59636e+05 6.35200e+02 -1.45282e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53800e+04 -8.99022e+04 2.74234e+05 2.96426e+02 -6.64045e+01 Constr. rmsd 2.90694e-06 DD step 9542999 vol min/aver 0.357 load imb.: force 8.9% pme mesh/force 1.062 Step Time 9543000 19086.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36295e+03 2.45901e+04 1.80284e+04 1.67638e+02 3.50323e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59171e+04 -2.53378e+03 -2.58917e+05 6.10110e+02 -1.44271e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51601e+04 -8.91109e+04 2.74318e+05 2.95249e+02 8.70721e+01 Constr. rmsd 3.01170e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9543999 vol min/aver 0.353! load imb.: force 10.5% pme mesh/force 1.122 Step Time 9544000 19088.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38007e+03 2.40284e+04 1.79142e+04 1.76112e+02 3.47216e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62629e+04 -2.33264e+03 -2.59696e+05 6.37915e+02 -1.45157e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50334e+04 -9.01239e+04 2.74500e+05 2.94571e+02 5.82415e+02 Constr. rmsd 3.01576e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9544999 vol min/aver 0.334! load imb.: force 8.7% pme mesh/force 1.083 Step Time 9545000 19090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42372e+03 2.40040e+04 1.77308e+04 1.95452e+02 3.48958e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63657e+04 -1.67742e+03 -2.60471e+05 6.14164e+02 -1.45325e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61411e+04 -8.91843e+04 2.74386e+05 3.00499e+02 -1.35071e+02 Constr. rmsd 2.96911e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9545999 vol min/aver 0.317! load imb.: force 10.7% pme mesh/force 1.085 Step Time 9546000 19092.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53208e+03 2.42845e+04 1.78266e+04 1.80509e+02 3.44116e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61014e+04 -2.21407e+03 -2.59607e+05 6.63496e+02 -1.44791e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51339e+04 -8.96572e+04 2.74513e+05 2.95109e+02 -2.12855e+02 Constr. rmsd 2.89965e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9546999 vol min/aver 0.330! load imb.: force 11.5% pme mesh/force 1.094 Step Time 9547000 19094.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60965e+03 2.42033e+04 1.80121e+04 1.62190e+02 3.42740e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58570e+04 -2.01129e+03 -2.60611e+05 6.37641e+02 -1.45713e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48788e+04 -9.08346e+04 2.74620e+05 2.93743e+02 -1.32509e+02 Constr. rmsd 2.81356e-06 DD step 9547999 vol min/aver 0.319 load imb.: force 9.2% pme mesh/force 1.080 Step Time 9548000 19096.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60018e+03 2.44333e+04 1.78838e+04 1.62947e+02 3.42151e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62061e+04 -1.29179e+03 -2.60124e+05 6.34330e+02 -1.44074e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59400e+04 -8.81339e+04 2.74548e+05 2.99423e+02 2.57795e+02 Constr. rmsd 3.28356e-06 DD step 9548999 vol min/aver 0.305 load imb.: force 8.6% pme mesh/force 1.097 Step Time 9549000 19098.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42617e+03 2.44923e+04 1.80127e+04 1.95864e+02 3.35298e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61100e+04 -2.64999e+03 -2.58409e+05 6.51104e+02 -1.43818e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51340e+04 -8.86838e+04 2.74661e+05 2.95109e+02 -4.63133e+02 Constr. rmsd 2.89250e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9549999 vol min/aver 0.305! load imb.: force 12.1% pme mesh/force 1.090 Step Time 9550000 19100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67187e+03 2.44206e+04 1.79878e+04 1.79233e+02 3.34111e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62631e+04 -2.76390e+03 -2.58663e+05 6.29450e+02 -1.43934e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53976e+04 -8.85363e+04 2.74575e+05 2.96520e+02 -4.61482e+02 Constr. rmsd 2.83080e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9550999 vol min/aver 0.317! load imb.: force 8.5% pme mesh/force 1.084 Step Time 9551000 19102.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46245e+03 2.45597e+04 1.80667e+04 2.10546e+02 3.34160e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62386e+04 -2.58020e+03 -2.58817e+05 6.34979e+02 -1.43883e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57646e+04 -8.81180e+04 2.74660e+05 2.98484e+02 -3.00674e+02 Constr. rmsd 3.11055e-06 DD step 9551999 vol min/aver 0.339 load imb.: force 12.1% pme mesh/force 1.069 Step Time 9552000 19104.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38565e+03 2.40488e+04 1.81296e+04 1.55398e+02 3.52377e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61558e+04 -1.59558e+03 -2.60083e+05 5.86849e+02 -1.44693e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57076e+04 -8.89853e+04 2.74726e+05 2.98179e+02 4.15246e+02 Constr. rmsd 2.92328e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9552999 vol min/aver 0.347! load imb.: force 7.5% pme mesh/force 1.103 Step Time 9553000 19106.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51207e+03 2.46858e+04 1.78893e+04 1.76291e+02 3.46958e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61839e+04 -1.70264e+03 -2.59500e+05 6.19054e+02 -1.43666e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57068e+04 -8.79594e+04 2.74802e+05 2.98175e+02 -2.48451e+02 Constr. rmsd 3.11747e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 9553999 vol min/aver 0.350! load imb.: force 11.6% pme mesh/force 1.078 Step Time 9554000 19108.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35641e+03 2.46003e+04 1.80088e+04 1.72612e+02 3.46266e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60872e+04 -2.00803e+03 -2.59014e+05 6.33627e+02 -1.43700e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51722e+04 -8.85277e+04 2.74844e+05 2.95313e+02 3.37566e+02 Constr. rmsd 2.98031e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9554999 vol min/aver 0.336! load imb.: force 15.1% pme mesh/force 1.078 Step Time 9555000 19110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54764e+03 2.41615e+04 1.80559e+04 2.08515e+02 3.34467e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62842e+04 -1.99991e+03 -2.59617e+05 6.25803e+02 -1.44388e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44742e+04 -8.99142e+04 2.74678e+05 2.91577e+02 5.22339e+01 Constr. rmsd 3.03272e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9555999 vol min/aver 0.324! load imb.: force 10.8% pme mesh/force 1.134 Step Time 9556000 19112.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51173e+03 2.39534e+04 1.80640e+04 2.16672e+02 3.46542e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61562e+04 -2.33436e+03 -2.59214e+05 5.76608e+02 -1.44605e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55197e+04 -8.90850e+04 2.74522e+05 2.97174e+02 -1.89516e+02 Constr. rmsd 3.00170e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9556999 vol min/aver 0.336! load imb.: force 10.0% pme mesh/force 1.136 Step Time 9557000 19114.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57865e+03 2.43898e+04 1.81069e+04 1.74080e+02 3.42994e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61540e+04 -2.80817e+03 -2.58584e+05 6.49253e+02 -1.43909e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55369e+04 -8.83726e+04 2.74703e+05 2.97265e+02 -2.89132e+02 Constr. rmsd 3.00810e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9557999 vol min/aver 0.333! load imb.: force 9.3% pme mesh/force 1.079 Step Time 9558000 19116.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47965e+03 2.42418e+04 1.82147e+04 1.58499e+02 3.53134e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58727e+04 -1.96074e+03 -2.59511e+05 6.27003e+02 -1.44346e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50295e+04 -8.93168e+04 2.74832e+05 2.94549e+02 1.93859e+02 Constr. rmsd 2.78164e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9558999 vol min/aver 0.330! load imb.: force 9.8% pme mesh/force 1.102 Step Time 9559000 19118.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43587e+03 2.45451e+04 1.78861e+04 1.51214e+02 3.34184e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61894e+04 -2.16841e+03 -2.59386e+05 6.12528e+02 -1.44392e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60247e+04 -8.83673e+04 2.74937e+05 2.99876e+02 -3.75271e+02 Constr. rmsd 2.91892e-06 DD step 9559999 vol min/aver 0.318 load imb.: force 9.6% pme mesh/force 1.064 Step Time 9560000 19120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47459e+03 2.44822e+04 1.80401e+04 1.87225e+02 3.39507e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60927e+04 -2.13188e+03 -2.58900e+05 6.63302e+02 -1.43697e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57186e+04 -8.79782e+04 2.74989e+05 2.98238e+02 -9.82550e+01 Constr. rmsd 3.09052e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9560999 vol min/aver 0.315! load imb.: force 10.7% pme mesh/force 1.117 Step Time 9561000 19122.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36398e+03 2.41905e+04 1.79074e+04 1.56550e+02 3.39209e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60422e+04 -2.57256e+03 -2.58995e+05 6.02910e+02 -1.44911e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55652e+04 -8.93463e+04 2.74992e+05 2.97417e+02 -1.68174e+02 Constr. rmsd 2.97628e-06 DD step 9561999 vol min/aver 0.328 load imb.: force 10.7% pme mesh/force 1.087 Step Time 9562000 19124.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41459e+03 2.41116e+04 1.80692e+04 1.84145e+02 3.44112e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62081e+04 -1.78035e+03 -2.59885e+05 6.09030e+02 -1.44628e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50277e+04 -8.96000e+04 2.75110e+05 2.94540e+02 1.07849e+02 Constr. rmsd 2.92299e-06 DD step 9562999 vol min/aver 0.336 load imb.: force 11.4% pme mesh/force 1.096 Step Time 9563000 19126.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47354e+03 2.41916e+04 1.79596e+04 1.89958e+02 3.29002e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61938e+04 -2.42000e+03 -2.59355e+05 6.12463e+02 -1.44864e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55897e+04 -8.92741e+04 2.75239e+05 2.97548e+02 -5.55472e+02 Constr. rmsd 3.04625e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9563999 vol min/aver 0.325! load imb.: force 9.1% pme mesh/force 1.063 Step Time 9564000 19128.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60085e+03 2.41173e+04 1.79510e+04 1.53110e+02 3.34436e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61363e+04 -2.55134e+03 -2.59425e+05 6.51954e+02 -1.45021e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51939e+04 -8.98271e+04 2.75287e+05 2.95429e+02 -6.44183e+02 Constr. rmsd 3.01872e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9564999 vol min/aver 0.353! load imb.: force 11.7% pme mesh/force 1.092 Step Time 9565000 19130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57310e+03 2.41187e+04 1.78688e+04 1.73626e+02 3.38924e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59601e+04 -2.34395e+03 -2.59477e+05 6.19308e+02 -1.45118e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51748e+04 -8.99433e+04 2.75254e+05 2.95327e+02 1.86503e+02 Constr. rmsd 3.01103e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9565999 vol min/aver 0.310! load imb.: force 11.2% pme mesh/force 1.059 Step Time 9566000 19132.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40909e+03 2.42573e+04 1.78193e+04 2.05228e+02 3.34860e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62976e+04 -2.38393e+03 -2.59438e+05 5.99979e+02 -1.44885e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53194e+04 -8.95658e+04 2.75349e+05 2.96102e+02 1.28430e+02 Constr. rmsd 3.04030e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9566999 vol min/aver 0.306! load imb.: force 13.3% pme mesh/force 1.075 Step Time 9567000 19134.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43811e+03 2.43026e+04 1.79803e+04 1.87166e+02 3.36866e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60614e+04 -3.30736e+03 -2.58273e+05 6.34841e+02 -1.44607e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45171e+04 -9.00899e+04 2.75270e+05 2.91807e+02 -3.88784e+02 Constr. rmsd 2.85307e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9567999 vol min/aver 0.303! load imb.: force 12.7% pme mesh/force 1.079 Step Time 9568000 19136.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41651e+03 2.43804e+04 1.80076e+04 2.00584e+02 3.44419e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60901e+04 -1.93513e+03 -2.58744e+05 6.21009e+02 -1.43518e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54833e+04 -8.80349e+04 2.75316e+05 2.96979e+02 2.52537e+02 Constr. rmsd 3.09452e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9568999 vol min/aver 0.312! load imb.: force 8.2% pme mesh/force 1.074 Step Time 9569000 19138.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47380e+03 2.44434e+04 1.78173e+04 1.92517e+02 3.40195e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61526e+04 -1.52530e+03 -2.59371e+05 5.86543e+02 -1.43829e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64390e+04 -8.73897e+04 2.75350e+05 3.02094e+02 3.27424e+02 Constr. rmsd 3.09150e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9569999 vol min/aver 0.294! load imb.: force 12.0% pme mesh/force 1.088 Step Time 9570000 19140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61068e+03 2.49719e+04 1.78783e+04 1.84392e+02 3.42646e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59146e+04 -2.49015e+03 -2.58392e+05 5.79345e+02 -1.43316e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62048e+04 -8.71115e+04 2.75348e+05 3.00840e+02 -1.72126e+02 Constr. rmsd 3.19583e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9570999 vol min/aver 0.279! load imb.: force 9.9% pme mesh/force 1.127 Step Time 9571000 19142.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57836e+03 2.42885e+04 1.81309e+04 1.96363e+02 3.47484e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59477e+04 -2.50247e+03 -2.59061e+05 6.07458e+02 -1.44339e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57309e+04 -8.86081e+04 2.75686e+05 2.98304e+02 -2.12128e+02 Constr. rmsd 3.16501e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9571999 vol min/aver 0.275! load imb.: force 11.3% pme mesh/force 1.112 Step Time 9572000 19144.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33999e+03 2.43871e+04 1.79942e+04 1.82349e+02 3.52439e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58076e+04 -2.79648e+03 -2.58439e+05 5.91603e+02 -1.44408e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48261e+04 -8.95819e+04 2.75691e+05 2.93461e+02 1.59084e+02 Constr. rmsd 3.12256e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9572999 vol min/aver 0.306! load imb.: force 9.6% pme mesh/force 1.098 Step Time 9573000 19146.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40312e+03 2.44828e+04 1.79683e+04 1.82543e+02 3.42928e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59747e+04 -2.43471e+03 -2.59062e+05 6.32667e+02 -1.44423e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51091e+04 -8.93142e+04 2.75718e+05 2.94975e+02 -2.44829e+02 Constr. rmsd 3.07915e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9573999 vol min/aver 0.300! load imb.: force 12.0% pme mesh/force 1.074 Step Time 9574000 19148.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35195e+03 2.42290e+04 1.78883e+04 1.54342e+02 3.55140e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61883e+04 -1.99451e+03 -2.60114e+05 6.40973e+02 -1.45104e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57854e+04 -8.93190e+04 2.75767e+05 2.98595e+02 7.01370e+02 Constr. rmsd 3.03922e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9574999 vol min/aver 0.306! load imb.: force 9.3% pme mesh/force 1.107 Step Time 9575000 19150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54632e+03 2.40141e+04 1.79470e+04 2.35386e+02 3.38188e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59513e+04 -2.42704e+03 -2.59179e+05 6.44407e+02 -1.44885e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46585e+04 -9.02270e+04 2.75752e+05 2.92564e+02 2.55277e+02 Constr. rmsd 3.01037e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9575999 vol min/aver 0.303! load imb.: force 11.6% pme mesh/force 1.125 Step Time 9576000 19152.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71586e+03 2.46351e+04 1.79092e+04 1.72038e+02 3.41551e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59870e+04 -1.95106e+03 -2.60211e+05 6.45631e+02 -1.44682e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50491e+04 -8.96327e+04 2.75816e+05 2.94654e+02 -4.79475e+00 Constr. rmsd 2.96966e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9576999 vol min/aver 0.320! load imb.: force 10.1% pme mesh/force 1.093 Step Time 9577000 19154.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49956e+03 2.40920e+04 1.77915e+04 1.57878e+02 3.54044e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62755e+04 -2.53830e+03 -2.59020e+05 6.45314e+02 -1.44556e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58111e+04 -8.87450e+04 2.75833e+05 2.98733e+02 7.99710e+02 Constr. rmsd 3.07914e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9577999 vol min/aver 0.340! load imb.: force 9.2% pme mesh/force 1.116 Step Time 9578000 19156.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46304e+03 2.43201e+04 1.78290e+04 1.97978e+02 3.29370e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59919e+04 -2.80902e+03 -2.58577e+05 6.24664e+02 -1.44665e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51256e+04 -8.95394e+04 2.75784e+05 2.95064e+02 -3.72612e+02 Constr. rmsd 3.03017e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9578999 vol min/aver 0.333! load imb.: force 8.6% pme mesh/force 1.114 Step Time 9579000 19158.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48179e+03 2.40694e+04 1.80590e+04 1.79597e+02 3.44943e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59325e+04 -2.30830e+03 -2.59589e+05 6.18453e+02 -1.45107e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58913e+04 -8.92154e+04 2.75836e+05 2.99163e+02 -2.70125e+02 Constr. rmsd 2.97705e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9579999 vol min/aver 0.338! load imb.: force 11.5% pme mesh/force 1.118 Step Time 9580000 19160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62556e+03 2.44614e+04 1.79098e+04 1.74240e+02 3.43426e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59213e+04 -2.24959e+03 -2.58696e+05 5.91477e+02 -1.43828e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53644e+04 -8.84636e+04 2.75880e+05 2.96342e+02 -3.86709e+02 Constr. rmsd 2.85811e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 9580999 vol min/aver 0.330! load imb.: force 12.1% pme mesh/force 1.082 Step Time 9581000 19162.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45357e+03 2.46708e+04 1.78516e+04 1.52571e+02 3.28581e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58085e+04 -2.25411e+03 -2.59294e+05 6.12034e+02 -1.44714e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64859e+04 -8.82278e+04 2.75843e+05 3.02345e+02 -2.92204e+02 Constr. rmsd 3.05783e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9581999 vol min/aver 0.312! load imb.: force 12.9% pme mesh/force 1.107 Step Time 9582000 19164.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46514e+03 2.42317e+04 1.80273e+04 1.99983e+02 3.45644e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62149e+04 -2.22866e+03 -2.59499e+05 6.27994e+02 -1.44505e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52543e+04 -8.92502e+04 2.75969e+05 2.95753e+02 2.11304e+02 Constr. rmsd 2.90849e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9582999 vol min/aver 0.327! load imb.: force 8.2% pme mesh/force 1.143 Step Time 9583000 19166.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48947e+03 2.41914e+04 1.80241e+04 2.24694e+02 3.34094e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60859e+04 -2.22484e+03 -2.60129e+05 6.33388e+02 -1.45364e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53234e+04 -9.00410e+04 2.76121e+05 2.96123e+02 2.46178e+01 Constr. rmsd 2.84899e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9583999 vol min/aver 0.338! load imb.: force 11.6% pme mesh/force 1.106 Step Time 9584000 19168.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37313e+03 2.41925e+04 1.80354e+04 1.90201e+02 3.41570e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60972e+04 -1.91637e+03 -2.60335e+05 6.55064e+02 -1.45292e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53444e+04 -8.99478e+04 2.76002e+05 2.96235e+02 2.45900e+02 Constr. rmsd 3.06864e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9584999 vol min/aver 0.332! load imb.: force 8.7% pme mesh/force 1.140 Step Time 9585000 19170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54421e+03 2.43210e+04 1.79617e+04 1.99541e+02 3.41500e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62182e+04 -2.23219e+03 -2.59806e+05 5.92478e+02 -1.44786e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57426e+04 -8.90437e+04 2.75869e+05 2.98367e+02 3.02879e+01 Constr. rmsd 3.03006e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9585999 vol min/aver 0.324! load imb.: force 13.0% pme mesh/force 1.145 Step Time 9586000 19172.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51182e+03 2.47814e+04 1.77935e+04 1.96847e+02 3.47485e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60006e+04 -2.82792e+03 -2.57885e+05 6.36830e+02 -1.43317e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57584e+04 -8.75584e+04 2.75835e+05 2.98451e+02 -1.92620e+02 Constr. rmsd 2.85352e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9586999 vol min/aver 0.328! load imb.: force 10.6% pme mesh/force 1.109 Step Time 9587000 19174.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56434e+03 2.46346e+04 1.81123e+04 2.27325e+02 3.47083e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57136e+04 -2.16416e+03 -2.58030e+05 6.16219e+02 -1.42855e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52791e+04 -8.75763e+04 2.76009e+05 2.95885e+02 7.78769e+00 Constr. rmsd 2.99064e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9587999 vol min/aver 0.328! load imb.: force 9.6% pme mesh/force 1.137 Step Time 9588000 19176.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62040e+03 2.45183e+04 1.78510e+04 1.81378e+02 3.48413e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57500e+04 -1.94298e+03 -2.58810e+05 5.84351e+02 -1.43763e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54077e+04 -8.83555e+04 2.76040e+05 2.96574e+02 -2.63939e+02 Constr. rmsd 2.98341e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9588999 vol min/aver 0.286! load imb.: force 11.8% pme mesh/force 1.079 Step Time 9589000 19178.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39584e+03 2.45901e+04 1.80294e+04 1.82867e+02 3.41563e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59382e+04 -2.97319e+03 -2.58066e+05 6.06502e+02 -1.43881e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46051e+04 -8.92759e+04 2.76020e+05 2.92278e+02 2.36341e+01 Constr. rmsd 2.96284e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9589999 vol min/aver 0.299! load imb.: force 11.9% pme mesh/force 1.112 Step Time 9590000 19180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35437e+03 2.39101e+04 1.80769e+04 1.75202e+02 3.53960e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60316e+04 -2.14075e+03 -2.58935e+05 6.33664e+02 -1.44354e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52284e+04 -8.91261e+04 2.76070e+05 2.95614e+02 2.58655e+02 Constr. rmsd 2.86709e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9590999 vol min/aver 0.302! load imb.: force 10.1% pme mesh/force 1.145 Step Time 9591000 19182.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46700e+03 2.45538e+04 1.81378e+04 2.02302e+02 3.59453e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59496e+04 -2.39068e+03 -2.58522e+05 6.49731e+02 -1.43358e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53952e+04 -8.79630e+04 2.76189e+05 2.96507e+02 7.21553e+01 Constr. rmsd 3.14198e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 9591999 vol min/aver 0.311! load imb.: force 12.5% pme mesh/force 1.101 Step Time 9592000 19184.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55262e+03 2.42486e+04 1.79976e+04 2.12060e+02 3.40125e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59950e+04 -2.66385e+03 -2.58006e+05 6.01594e+02 -1.43661e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54852e+04 -8.81759e+04 2.76164e+05 2.96989e+02 -2.64872e+02 Constr. rmsd 3.08567e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9592999 vol min/aver 0.312! load imb.: force 12.0% pme mesh/force 1.107 Step Time 9593000 19186.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56433e+03 2.46137e+04 1.79570e+04 1.70515e+02 3.45764e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62305e+04 -2.48413e+03 -2.58503e+05 6.76008e+02 -1.43317e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47387e+04 -8.85786e+04 2.76387e+05 2.92993e+02 -6.22799e+01 Constr. rmsd 2.93057e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9593999 vol min/aver 0.289! load imb.: force 9.4% pme mesh/force 1.103 Step Time 9594000 19188.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66804e+03 2.42381e+04 1.77572e+04 1.60946e+02 3.33875e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60386e+04 -1.92811e+03 -2.59311e+05 6.41086e+02 -1.44397e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48731e+04 -8.95237e+04 2.76273e+05 2.93713e+02 5.95347e+01 Constr. rmsd 2.99653e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9594999 vol min/aver 0.287! load imb.: force 12.1% pme mesh/force 1.086 Step Time 9595000 19190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55863e+03 2.38978e+04 1.77248e+04 1.70019e+02 3.48442e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61131e+04 -2.65361e+03 -2.59265e+05 6.21973e+02 -1.45348e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49619e+04 -9.03859e+04 2.76404e+05 2.94187e+02 -2.07511e+02 Constr. rmsd 2.93440e-06 DD step 9595999 vol min/aver 0.269 load imb.: force 15.1% pme mesh/force 1.101 Step Time 9596000 19192.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64271e+03 2.41554e+04 1.76139e+04 2.02185e+02 3.40586e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62545e+04 -2.75791e+03 -2.58981e+05 5.56903e+02 -1.44907e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53424e+04 -8.95650e+04 2.76371e+05 2.96224e+02 -3.37002e+02 Constr. rmsd 3.04930e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9596999 vol min/aver 0.264! load imb.: force 10.1% pme mesh/force 1.107 Step Time 9597000 19194.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44014e+03 2.41787e+04 1.78830e+04 1.94576e+02 3.42989e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62025e+04 -2.74532e+03 -2.59027e+05 6.55098e+02 -1.44789e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51646e+04 -8.96241e+04 2.76381e+05 2.95273e+02 -2.51137e+02 Constr. rmsd 2.98599e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9597999 vol min/aver 0.266! load imb.: force 12.9% pme mesh/force 1.089 Step Time 9598000 19196.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45259e+03 2.41878e+04 1.78272e+04 2.06001e+02 3.43289e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61808e+04 -2.75669e+03 -2.58257e+05 6.13570e+02 -1.44113e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46640e+04 -8.94490e+04 2.76350e+05 2.92593e+02 -7.61793e+00 Constr. rmsd 3.05249e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 9598999 vol min/aver 0.271! load imb.: force 10.2% pme mesh/force 1.126 Step Time 9599000 19198.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38896e+03 2.44351e+04 1.79431e+04 1.90233e+02 3.50927e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58508e+04 -1.77824e+03 -2.59690e+05 6.46792e+02 -1.44504e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52963e+04 -8.92076e+04 2.76450e+05 2.95977e+02 5.81297e+02 Constr. rmsd 2.98076e-06 DD step 9599999 vol min/aver 0.276 load imb.: force 9.4% pme mesh/force 1.102 Step Time 9600000 19200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71150e+03 2.43616e+04 1.78121e+04 1.72790e+02 3.30677e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60961e+04 -1.74903e+03 -2.60073e+05 6.64050e+02 -1.44697e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56482e+04 -8.90490e+04 2.76502e+05 2.97861e+02 1.00655e+01 Constr. rmsd 3.05243e-06 DD step 9600999 vol min/aver 0.278 load imb.: force 9.7% pme mesh/force 1.111 Step Time 9601000 19202.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43639e+03 2.40423e+04 1.78537e+04 2.02985e+02 3.42969e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63553e+04 -2.11313e+03 -2.59681e+05 6.40119e+02 -1.44833e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54716e+04 -8.93619e+04 2.76602e+05 2.96916e+02 -1.80902e+01 Constr. rmsd 2.96759e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9601999 vol min/aver 0.303! load imb.: force 9.8% pme mesh/force 1.122 Step Time 9602000 19204.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59767e+03 2.44576e+04 1.79153e+04 1.99933e+02 3.42237e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63283e+04 -2.67340e+03 -2.58859e+05 6.07130e+02 -1.44004e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56913e+04 -8.83128e+04 2.76676e+05 2.98092e+02 -3.04062e+02 Constr. rmsd 3.06287e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9602999 vol min/aver 0.319! load imb.: force 8.0% pme mesh/force 1.141 Step Time 9603000 19206.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57207e+03 2.45788e+04 1.79816e+04 1.69598e+02 3.43087e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63557e+04 -1.93685e+03 -2.59523e+05 6.23729e+02 -1.43748e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52278e+04 -8.85197e+04 2.76644e+05 2.95611e+02 -8.71506e+01 Constr. rmsd 3.00619e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9603999 vol min/aver 0.343! load imb.: force 9.6% pme mesh/force 1.101 Step Time 9604000 19208.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57630e+03 2.46475e+04 1.78465e+04 1.71474e+02 3.44045e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60072e+04 -2.56623e+03 -2.58953e+05 6.17177e+02 -1.44212e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63124e+04 -8.79001e+04 2.76638e+05 3.01416e+02 1.25766e+02 Constr. rmsd 3.03552e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9604999 vol min/aver 0.340! load imb.: force 15.1% pme mesh/force 1.056 Step Time 9605000 19210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55591e+03 2.46199e+04 1.79702e+04 1.67688e+02 3.34320e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58683e+04 -2.15766e+03 -2.59133e+05 6.29353e+02 -1.44136e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54711e+04 -8.86651e+04 2.76785e+05 2.96913e+02 -2.21811e+02 Constr. rmsd 3.07517e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 9605999 vol min/aver 0.342! load imb.: force 11.4% pme mesh/force 1.111 Step Time 9606000 19212.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47546e+03 2.46472e+04 1.79700e+04 1.67037e+02 3.45139e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59802e+04 -2.73534e+03 -2.58182e+05 6.25587e+02 -1.43600e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52166e+04 -8.83836e+04 2.76915e+05 2.95551e+02 -4.60571e+01 Constr. rmsd 3.02163e-06 DD step 9606999 vol min/aver 0.325 load imb.: force 10.7% pme mesh/force 1.119 Step Time 9607000 19214.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57557e+03 2.42610e+04 1.79195e+04 1.70500e+02 3.47660e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59784e+04 -1.87551e+03 -2.59373e+05 5.94348e+02 -1.44272e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54058e+04 -8.88667e+04 2.76897e+05 2.96564e+02 3.10646e+02 Constr. rmsd 3.12490e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9607999 vol min/aver 0.318! load imb.: force 11.6% pme mesh/force 1.119 Step Time 9608000 19216.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38761e+03 2.42912e+04 1.79186e+04 1.58282e+02 3.45476e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59946e+04 -2.83520e+03 -2.58662e+05 5.86579e+02 -1.44705e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54097e+04 -8.92955e+04 2.76804e+05 2.96585e+02 -7.13562e+01 Constr. rmsd 2.94233e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9608999 vol min/aver 0.324! load imb.: force 10.0% pme mesh/force 1.130 Step Time 9609000 19218.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48293e+03 2.40847e+04 1.79235e+04 1.41962e+02 3.37659e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58079e+04 -2.33286e+03 -2.59191e+05 5.62147e+02 -1.45144e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50446e+04 -9.00997e+04 2.76929e+05 2.94630e+02 -5.45612e+01 Constr. rmsd 3.03121e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9609999 vol min/aver 0.330! load imb.: force 12.2% pme mesh/force 1.080 Step Time 9610000 19220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44230e+03 2.40424e+04 1.80721e+04 2.38075e+02 3.51877e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63187e+04 -2.36946e+03 -2.59716e+05 6.11640e+02 -1.44841e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42326e+04 -9.06086e+04 2.77091e+05 2.90284e+02 -6.19095e+01 Constr. rmsd 2.88118e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9610999 vol min/aver 0.327! load imb.: force 10.4% pme mesh/force 1.097 Step Time 9611000 19222.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37411e+03 2.39372e+04 1.81574e+04 2.31989e+02 3.42051e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62911e+04 -2.49052e+03 -2.59683e+05 6.04864e+02 -1.45156e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49570e+04 -9.01991e+04 2.77061e+05 2.94162e+02 -3.26242e+02 Constr. rmsd 2.97278e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9611999 vol min/aver 0.326! load imb.: force 10.6% pme mesh/force 1.098 Step Time 9612000 19224.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56528e+03 2.42651e+04 1.80981e+04 1.70579e+02 3.39216e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60970e+04 -1.83856e+03 -2.59677e+05 6.36245e+02 -1.44291e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50552e+04 -8.92357e+04 2.76976e+05 2.94687e+02 -9.62945e+00 Constr. rmsd 2.96977e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 9612999 vol min/aver 0.322! load imb.: force 12.4% pme mesh/force 1.090 Step Time 9613000 19226.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56909e+03 2.42698e+04 1.80385e+04 1.41629e+02 3.38142e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58505e+04 -2.45172e+03 -2.58890e+05 6.05726e+02 -1.44485e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48824e+04 -8.96029e+04 2.76833e+05 2.93762e+02 -4.58819e+02 Constr. rmsd 3.10384e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 9613999 vol min/aver 0.323! load imb.: force 11.2% pme mesh/force 1.103 Step Time 9614000 19228.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52552e+03 2.44111e+04 1.80400e+04 2.03880e+02 3.52317e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61398e+04 -2.24016e+03 -2.59391e+05 6.33745e+02 -1.44154e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56400e+04 -8.85144e+04 2.77009e+05 2.97817e+02 4.89832e+02 Constr. rmsd 2.99866e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9614999 vol min/aver 0.321! load imb.: force 9.2% pme mesh/force 1.120 Step Time 9615000 19230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39631e+03 2.38093e+04 1.81626e+04 2.20483e+02 3.43483e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60242e+04 -2.93114e+03 -2.58069e+05 5.93280e+02 -1.44359e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51269e+04 -8.92324e+04 2.76766e+05 2.95071e+02 -4.39658e+02 Constr. rmsd 3.03572e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9615999 vol min/aver 0.336! load imb.: force 9.2% pme mesh/force 1.142 Step Time 9616000 19232.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32682e+03 2.40894e+04 1.79950e+04 2.05672e+02 3.47900e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61198e+04 -1.93539e+03 -2.58878e+05 6.36397e+02 -1.43962e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53996e+04 -8.85621e+04 2.76844e+05 2.96530e+02 4.31419e+02 Constr. rmsd 2.98324e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 9616999 vol min/aver 0.314! load imb.: force 9.4% pme mesh/force 1.121 Step Time 9617000 19234.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56141e+03 2.44099e+04 1.80307e+04 2.00948e+02 3.47948e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61597e+04 -1.65096e+03 -2.58885e+05 6.37508e+02 -1.43057e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56538e+04 -8.74030e+04 2.76974e+05 2.97891e+02 2.73047e+02 Constr. rmsd 3.01731e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9617999 vol min/aver 0.316! load imb.: force 8.4% pme mesh/force 1.132 Step Time 9618000 19236.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49107e+03 2.48816e+04 1.79849e+04 1.81600e+02 3.36440e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60432e+04 -2.48540e+03 -2.58558e+05 6.30199e+02 -1.43467e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51797e+04 -8.82869e+04 2.77069e+05 2.95354e+02 -2.48316e+02 Constr. rmsd 2.82923e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9618999 vol min/aver 0.331! load imb.: force 10.4% pme mesh/force 1.134 Step Time 9619000 19238.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28395e+03 2.45214e+04 1.81242e+04 2.29151e+02 3.57620e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59575e+04 -2.51861e+03 -2.57926e+05 6.55676e+02 -1.43096e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51403e+04 -8.79562e+04 2.77021e+05 2.95142e+02 1.11939e+02 Constr. rmsd 2.94269e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9619999 vol min/aver 0.326! load imb.: force 10.0% pme mesh/force 1.121 Step Time 9620000 19240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42829e+03 2.46130e+04 1.79138e+04 1.74638e+02 3.39950e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60646e+04 -2.17660e+03 -2.58710e+05 6.13414e+02 -1.43679e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49672e+04 -8.87118e+04 2.76905e+05 2.94216e+02 4.77174e+01 Constr. rmsd 2.96603e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9620999 vol min/aver 0.346! load imb.: force 8.0% pme mesh/force 1.138 Step Time 9621000 19242.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63423e+03 2.45529e+04 1.80434e+04 1.69625e+02 3.40613e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59831e+04 -2.45244e+03 -2.57981e+05 6.29571e+02 -1.43015e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53113e+04 -8.77033e+04 2.77076e+05 2.96058e+02 -3.71380e+02 Constr. rmsd 2.96113e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9621999 vol min/aver 0.322! load imb.: force 9.9% pme mesh/force 1.144 Step Time 9622000 19244.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51460e+03 2.42260e+04 1.82169e+04 2.11090e+02 3.29657e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59584e+04 -2.04329e+03 -2.58597e+05 6.66634e+02 -1.43550e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55172e+04 -8.80329e+04 2.77174e+05 2.97160e+02 -2.77927e+02 Constr. rmsd 2.98014e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9622999 vol min/aver 0.316! load imb.: force 13.1% pme mesh/force 1.095 Step Time 9623000 19246.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56696e+03 2.46129e+04 1.79403e+04 1.71275e+02 3.40644e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60272e+04 -2.84779e+03 -2.57826e+05 5.97043e+02 -1.43351e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49062e+04 -8.84450e+04 2.77160e+05 2.93890e+02 -4.12321e+02 Constr. rmsd 2.91965e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9623999 vol min/aver 0.331! load imb.: force 11.6% pme mesh/force 1.100 Step Time 9624000 19248.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52567e+03 2.43525e+04 1.79982e+04 2.38651e+02 3.47990e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62610e+04 -2.06265e+03 -2.58917e+05 6.16535e+02 -1.43507e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55613e+04 -8.79455e+04 2.77097e+05 2.97396e+02 2.66645e+02 Constr. rmsd 2.95256e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9624999 vol min/aver 0.332! load imb.: force 10.1% pme mesh/force 1.138 Step Time 9625000 19250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64365e+03 2.43078e+04 1.81322e+04 1.89602e+02 3.41095e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61837e+04 -2.39444e+03 -2.59089e+05 6.10237e+02 -1.44005e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53199e+04 -8.86850e+04 2.77390e+05 2.96104e+02 -1.18284e+02 Constr. rmsd 3.04043e-06 DD step 9625999 vol min/aver 0.340 load imb.: force 8.4% pme mesh/force 1.146 Step Time 9626000 19252.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39915e+03 2.47705e+04 1.78129e+04 2.10223e+02 3.34444e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62156e+04 -3.46747e+03 -2.57709e+05 5.95564e+02 -1.43828e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53820e+04 -8.84459e+04 2.77501e+05 2.96436e+02 -6.41186e+02 Constr. rmsd 2.90464e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 9626999 vol min/aver 0.329! load imb.: force 9.7% pme mesh/force 1.142 Step Time 9627000 19254.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51256e+03 2.41311e+04 1.80793e+04 1.74872e+02 3.43690e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63049e+04 -2.12269e+03 -2.59603e+05 6.39509e+02 -1.44446e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53508e+04 -8.90955e+04 2.77492e+05 2.96269e+02 -1.43818e+02 Constr. rmsd 2.96846e-06 DD step 9627999 vol min/aver 0.305 load imb.: force 11.4% pme mesh/force 1.157 Step Time 9628000 19256.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50852e+03 2.44013e+04 1.79096e+04 1.56367e+02 3.36597e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61791e+04 -1.95596e+03 -2.59322e+05 6.14977e+02 -1.44142e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51268e+04 -8.90149e+04 2.77403e+05 2.95070e+02 -4.54763e+02 Constr. rmsd 3.05838e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 9628999 vol min/aver 0.341! load imb.: force 11.3% pme mesh/force 1.137 Step Time 9629000 19258.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43854e+03 2.43718e+04 1.81559e+04 1.51393e+02 3.60973e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61344e+04 -2.45978e+03 -2.58356e+05 6.05750e+02 -1.43348e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45846e+04 -8.87635e+04 2.77454e+05 2.92168e+02 1.48310e+02 Constr. rmsd 2.92142e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9629999 vol min/aver 0.332! load imb.: force 14.4% pme mesh/force 1.104 Step Time 9630000 19260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60495e+03 2.45904e+04 1.80931e+04 1.85596e+02 3.35839e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60485e+04 -2.15251e+03 -2.58878e+05 6.16664e+02 -1.43532e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53529e+04 -8.81796e+04 2.77427e+05 2.96281e+02 1.79730e+01 Constr. rmsd 2.97484e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9630999 vol min/aver 0.325! load imb.: force 11.9% pme mesh/force 1.121 Step Time 9631000 19262.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57920e+03 2.45950e+04 1.79791e+04 1.64047e+02 3.48446e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60898e+04 -2.11617e+03 -2.59135e+05 6.25297e+02 -1.43735e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58180e+04 -8.79166e+04 2.77634e+05 2.98770e+02 2.09992e+02 Constr. rmsd 3.18667e-06 DD step 9631999 vol min/aver 0.320 load imb.: force 8.4% pme mesh/force 1.125 Step Time 9632000 19264.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58128e+03 2.46015e+04 1.77818e+04 1.94781e+02 3.49526e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61809e+04 -2.82987e+03 -2.57946e+05 6.00856e+02 -1.43339e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61473e+04 -8.71920e+04 2.77651e+05 3.00533e+02 -3.30127e+02 Constr. rmsd 3.07692e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9632999 vol min/aver 0.328! load imb.: force 10.5% pme mesh/force 1.117 Step Time 9633000 19266.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62598e+03 2.42556e+04 1.80685e+04 1.75947e+02 3.46361e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60922e+04 -2.42350e+03 -2.58030e+05 6.48511e+02 -1.43123e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52900e+04 -8.78328e+04 2.77605e+05 2.95944e+02 -4.69566e+01 Constr. rmsd 2.97295e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 9633999 vol min/aver 0.321! load imb.: force 10.8% pme mesh/force 1.122 Step Time 9634000 19268.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50143e+03 2.45859e+04 1.79120e+04 2.12642e+02 3.33952e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59328e+04 -2.38830e+03 -2.57840e+05 5.91519e+02 -1.43152e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58080e+04 -8.73442e+04 2.77795e+05 2.98716e+02 -1.48945e+02 Constr. rmsd 3.00591e-06 DD step 9634999 vol min/aver 0.279 load imb.: force 15.9% pme mesh/force 1.076 Step Time 9635000 19270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65383e+03 2.46333e+04 1.79808e+04 1.96341e+02 3.41113e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60192e+04 -2.96242e+03 -2.57097e+05 6.45531e+02 -1.42519e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59256e+04 -8.65938e+04 2.77650e+05 2.99346e+02 -2.24637e+02 Constr. rmsd 3.09125e-06 DD step 9635999 vol min/aver 0.308 load imb.: force 11.9% pme mesh/force 1.094 Step Time 9636000 19272.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46496e+03 2.41012e+04 1.80893e+04 1.92079e+02 3.43268e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58627e+04 -2.44443e+03 -2.58545e+05 6.12816e+02 -1.44234e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60518e+04 -8.81823e+04 2.77853e+05 3.00021e+02 -1.02355e+02 Constr. rmsd 3.00569e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9636999 vol min/aver 0.334! load imb.: force 8.6% pme mesh/force 1.130 Step Time 9637000 19274.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55429e+03 2.43374e+04 1.81487e+04 1.77386e+02 3.40507e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59349e+04 -2.18407e+03 -2.59275e+05 6.13441e+02 -1.44288e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46315e+04 -8.96563e+04 2.77951e+05 2.92419e+02 -8.98287e+01 Constr. rmsd 3.04008e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9637999 vol min/aver 0.327! load imb.: force 13.2% pme mesh/force 1.091 Step Time 9638000 19276.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60661e+03 2.39582e+04 1.81050e+04 1.70328e+02 3.53751e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60807e+04 -2.30388e+03 -2.59588e+05 6.37060e+02 -1.44797e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52196e+04 -8.95773e+04 2.77941e+05 2.95567e+02 -2.83959e+02 Constr. rmsd 3.00319e-06 DD step 9638999 vol min/aver 0.326 load imb.: force 8.9% pme mesh/force 1.111 Step Time 9639000 19278.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.74589e+03 2.42116e+04 1.80619e+04 1.90845e+02 3.40559e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59545e+04 -2.21532e+03 -2.58832e+05 6.51882e+02 -1.43826e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46097e+04 -8.92159e+04 2.78018e+05 2.92302e+02 1.42116e+02 Constr. rmsd 2.83262e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9639999 vol min/aver 0.328! load imb.: force 8.9% pme mesh/force 1.109 Step Time 9640000 19280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30444e+03 2.42851e+04 1.81582e+04 1.99517e+02 3.38498e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60405e+04 -1.81652e+03 -2.59696e+05 6.39272e+02 -1.44501e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54999e+04 -8.90008e+04 2.77993e+05 2.97067e+02 -7.25133e+01 Constr. rmsd 2.90821e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9640999 vol min/aver 0.336! load imb.: force 10.0% pme mesh/force 1.103 Step Time 9641000 19282.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57835e+03 2.41764e+04 1.80174e+04 2.01151e+02 3.37634e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59251e+04 -2.04244e+03 -2.59528e+05 6.13256e+02 -1.44683e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49928e+04 -8.96899e+04 2.78025e+05 2.94353e+02 -2.30227e+02 Constr. rmsd 2.92757e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 9641999 vol min/aver 0.319! load imb.: force 15.0% pme mesh/force 1.116 Step Time 9642000 19284.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40942e+03 2.39638e+04 1.79877e+04 1.73077e+02 3.40724e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57933e+04 -2.89276e+03 -2.58116e+05 6.29614e+02 -1.44645e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47092e+04 -8.99355e+04 2.77943e+05 2.92835e+02 -1.43112e+02 Constr. rmsd 3.19717e-06 DD step 9642999 vol min/aver 0.316 load imb.: force 10.5% pme mesh/force 1.088 Step Time 9643000 19286.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44902e+03 2.43898e+04 1.79180e+04 1.95815e+02 3.43123e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57246e+04 -2.57282e+03 -2.58636e+05 6.18717e+02 -1.44481e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49671e+04 -8.95142e+04 2.77981e+05 2.94215e+02 -1.44403e+02 Constr. rmsd 2.96278e-06 DD step 9643999 vol min/aver 0.332 load imb.: force 8.7% pme mesh/force 1.131 Step Time 9644000 19288.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49353e+03 2.46561e+04 1.79416e+04 1.62914e+02 3.33745e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56858e+04 -2.65600e+03 -2.57874e+05 5.98701e+02 -1.43654e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56509e+04 -8.80032e+04 2.77918e+05 2.97875e+02 -2.23591e+02 Constr. rmsd 3.02378e-06 DD step 9644999 vol min/aver 0.334 load imb.: force 11.0% pme mesh/force 1.102 Step Time 9645000 19290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62873e+03 2.43745e+04 1.79462e+04 2.48238e+02 3.39154e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59791e+04 -2.10538e+03 -2.58607e+05 6.47959e+02 -1.43496e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55975e+04 -8.78984e+04 2.78087e+05 2.97590e+02 -1.07184e+02 Constr. rmsd 3.07804e-06 DD step 9645999 vol min/aver 0.333 load imb.: force 9.3% pme mesh/force 1.126 Step Time 9646000 19292.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42819e+03 2.41006e+04 1.81309e+04 2.22236e+02 3.38537e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58494e+04 -3.04082e+03 -2.58079e+05 6.05103e+02 -1.44398e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54317e+04 -8.89664e+04 2.78043e+05 2.96702e+02 -5.07950e+02 Constr. rmsd 3.01730e-06 DD step 9646999 vol min/aver 0.310 load imb.: force 11.6% pme mesh/force 1.104 Step Time 9647000 19294.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57441e+03 2.40053e+04 1.80819e+04 2.06381e+02 3.39600e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59353e+04 -2.07891e+03 -2.59103e+05 5.67936e+02 -1.44415e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53234e+04 -8.90918e+04 2.78287e+05 2.96123e+02 -8.80169e+00 Constr. rmsd 3.02422e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9647999 vol min/aver 0.305! load imb.: force 13.1% pme mesh/force 1.076 Step Time 9648000 19296.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45042e+03 2.44026e+04 1.81324e+04 1.97385e+02 3.37618e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56745e+04 -2.85600e+03 -2.58305e+05 6.25951e+02 -1.44301e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55230e+04 -8.87782e+04 2.78340e+05 2.97191e+02 -4.47447e+01 Constr. rmsd 3.07835e-06 DD step 9648999 vol min/aver 0.318 load imb.: force 11.7% pme mesh/force 1.069 Step Time 9649000 19298.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40943e+03 2.41293e+04 1.79949e+04 1.95253e+02 3.43266e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60989e+04 -2.07208e+03 -2.59289e+05 6.80974e+02 -1.44420e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49875e+04 -8.94324e+04 2.78489e+05 2.94325e+02 1.64256e+02 Constr. rmsd 3.03497e-06 DD step 9649999 vol min/aver 0.321 load imb.: force 11.0% pme mesh/force 1.057 Step Time 9650000 19300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48744e+03 2.43855e+04 1.79838e+04 1.81518e+02 3.44066e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58254e+04 -2.53248e+03 -2.58855e+05 6.13531e+02 -1.44469e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55195e+04 -8.89497e+04 2.78513e+05 2.97172e+02 -2.21782e+02 Constr. rmsd 2.96298e-06 DD step 9650999 vol min/aver 0.322 load imb.: force 11.7% pme mesh/force 1.117 Step Time 9651000 19302.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55930e+03 2.41866e+04 1.79139e+04 1.70079e+02 3.41825e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61772e+04 -2.40509e+03 -2.59149e+05 5.95307e+02 -1.44534e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48731e+04 -8.96607e+04 2.78480e+05 2.93712e+02 -3.40966e+02 Constr. rmsd 3.01721e-06 DD step 9651999 vol min/aver 0.341 load imb.: force 9.9% pme mesh/force 1.107 Step Time 9652000 19304.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56570e+03 2.40222e+04 1.80463e+04 1.94362e+02 3.52577e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58422e+04 -1.96108e+03 -2.59487e+05 6.00972e+02 -1.44651e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48015e+04 -8.98494e+04 2.78667e+05 2.93329e+02 2.63600e+02 Constr. rmsd 2.96616e-06 DD step 9652999 vol min/aver 0.322 load imb.: force 12.0% pme mesh/force 1.088 Step Time 9653000 19306.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30546e+03 2.43014e+04 1.80582e+04 1.79079e+02 3.39985e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59799e+04 -2.62814e+03 -2.58806e+05 6.19173e+02 -1.44592e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50232e+04 -8.95683e+04 2.78588e+05 2.94516e+02 2.20053e+02 Constr. rmsd 3.08987e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9653999 vol min/aver 0.314! load imb.: force 10.2% pme mesh/force 1.115 Step Time 9654000 19308.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57990e+03 2.43178e+04 1.80447e+04 2.04074e+02 3.36873e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57289e+04 -1.95229e+03 -2.58827e+05 6.09791e+02 -1.43926e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55723e+04 -8.83535e+04 2.78533e+05 2.97455e+02 1.75170e+01 Constr. rmsd 3.01399e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9654999 vol min/aver 0.334! load imb.: force 9.4% pme mesh/force 1.115 Step Time 9655000 19310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48120e+03 2.46580e+04 1.79914e+04 1.81700e+02 3.39324e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59959e+04 -2.14273e+03 -2.58747e+05 6.15992e+02 -1.43573e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50730e+04 -8.84998e+04 2.78651e+05 2.94782e+02 1.95289e+02 Constr. rmsd 2.92388e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9655999 vol min/aver 0.328! load imb.: force 9.3% pme mesh/force 1.089 Step Time 9656000 19312.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47020e+03 2.49385e+04 1.78767e+04 1.58679e+02 3.46218e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60345e+04 -2.83290e+03 -2.57896e+05 6.20306e+02 -1.43168e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50634e+04 -8.81044e+04 2.78745e+05 2.94731e+02 4.99484e+01 Constr. rmsd 2.98973e-06 DD step 9656999 vol min/aver 0.298 load imb.: force 10.4% pme mesh/force 1.105 Step Time 9657000 19314.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31671e+03 2.47312e+04 1.79924e+04 2.12440e+02 3.28846e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59894e+04 -2.13274e+03 -2.59087e+05 6.13264e+02 -1.44076e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54399e+04 -8.86364e+04 2.78785e+05 2.96746e+02 1.76338e+02 Constr. rmsd 3.00448e-06 DD step 9657999 vol min/aver 0.296 load imb.: force 14.2% pme mesh/force 1.065 Step Time 9658000 19316.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39939e+03 2.43641e+04 1.81123e+04 1.63671e+02 3.49211e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59993e+04 -2.58309e+03 -2.58325e+05 6.04842e+02 -1.43773e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50422e+04 -8.87307e+04 2.78736e+05 2.94618e+02 4.15383e+02 Constr. rmsd 3.03297e-06 DD step 9658999 vol min/aver 0.298 load imb.: force 9.7% pme mesh/force 1.124 Step Time 9659000 19318.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61257e+03 2.44642e+04 1.79021e+04 1.98890e+02 3.42805e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62492e+04 -2.31337e+03 -2.59331e+05 6.06009e+02 -1.44183e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51789e+04 -8.90045e+04 2.78733e+05 2.95349e+02 5.44226e+01 Constr. rmsd 3.08993e-06 DD step 9659999 vol min/aver 0.302 load imb.: force 11.3% pme mesh/force 1.084 Step Time 9660000 19320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51121e+03 2.42225e+04 1.80147e+04 1.88717e+02 3.48569e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61449e+04 -2.24241e+03 -2.58848e+05 6.07152e+02 -1.43916e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56928e+04 -8.82231e+04 2.78647e+05 2.98100e+02 1.26674e+02 Constr. rmsd 3.17975e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9660999 vol min/aver 0.320! load imb.: force 8.8% pme mesh/force 1.080 Step Time 9661000 19322.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69832e+03 2.44578e+04 1.79584e+04 1.77652e+02 3.44235e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62435e+04 -2.75934e+03 -2.58425e+05 6.29678e+02 -1.43577e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51173e+04 -8.84597e+04 2.78844e+05 2.95019e+02 3.63467e+01 Constr. rmsd 2.98084e-06 DD step 9661999 vol min/aver 0.326 load imb.: force 11.7% pme mesh/force 1.101 Step Time 9662000 19324.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53298e+03 2.46005e+04 1.80963e+04 1.83674e+02 3.48937e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59723e+04 -2.24698e+03 -2.58684e+05 6.55076e+02 -1.43401e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50176e+04 -8.83836e+04 2.79055e+05 2.94486e+02 3.45372e+02 Constr. rmsd 3.06596e-06 DD step 9662999 vol min/aver 0.329 load imb.: force 10.6% pme mesh/force 1.077 Step Time 9663000 19326.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51439e+03 2.42612e+04 1.80833e+04 1.92604e+02 3.43217e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59025e+04 -2.30586e+03 -2.58724e+05 6.29249e+02 -1.44015e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54980e+04 -8.85167e+04 2.78991e+05 2.97057e+02 4.99652e+01 Constr. rmsd 2.94013e-06 DD step 9663999 vol min/aver 0.315 load imb.: force 13.3% pme mesh/force 1.078 Step Time 9664000 19328.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42870e+03 2.48057e+04 1.81398e+04 2.51643e+02 3.52406e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56916e+04 -1.26466e+03 -2.59406e+05 6.52814e+02 -1.43177e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53711e+04 -8.78056e+04 2.78876e+05 2.96378e+02 3.68116e+02 Constr. rmsd 2.98259e-06 DD step 9664999 vol min/aver 0.321 load imb.: force 11.4% pme mesh/force 1.068 Step Time 9665000 19330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39594e+03 2.44053e+04 1.81796e+04 1.79503e+02 3.46218e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58532e+04 -2.70947e+03 -2.58374e+05 6.30438e+02 -1.43977e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49489e+04 -8.90282e+04 2.78828e+05 2.94118e+02 -5.44630e+01 Constr. rmsd 2.92495e-06 DD step 9665999 vol min/aver 0.329 load imb.: force 11.9% pme mesh/force 1.074 Step Time 9666000 19332.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49485e+03 2.40442e+04 1.79942e+04 1.82537e+02 3.46811e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59796e+04 -2.70294e+03 -2.57964e+05 6.64887e+02 -1.43839e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50072e+04 -8.88313e+04 2.78838e+05 2.94430e+02 -5.72926e+02 Constr. rmsd 3.00727e-06 DD step 9666999 vol min/aver 0.305 load imb.: force 12.0% pme mesh/force 1.079 Step Time 9667000 19334.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46387e+03 2.40642e+04 1.79753e+04 1.98641e+02 3.47246e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59078e+04 -1.98961e+03 -2.59054e+05 6.27802e+02 -1.44333e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54553e+04 -8.88780e+04 2.78894e+05 2.96829e+02 -1.03785e+02 Constr. rmsd 3.01314e-06 DD step 9667999 vol min/aver 0.310 load imb.: force 11.1% pme mesh/force 1.073 Step Time 9668000 19336.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46200e+03 2.42039e+04 1.81942e+04 1.86615e+02 3.36933e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59056e+04 -2.83404e+03 -2.58397e+05 6.54606e+02 -1.44255e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55407e+04 -8.87144e+04 2.78833e+05 2.97286e+02 -3.66899e+02 Constr. rmsd 3.03631e-06 DD step 9668999 vol min/aver 0.325 load imb.: force 10.5% pme mesh/force 1.073 Step Time 9669000 19338.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65684e+03 2.44692e+04 1.81173e+04 1.51140e+02 3.41813e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58558e+04 -2.63146e+03 -2.57344e+05 6.35475e+02 -1.42672e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53585e+04 -8.73134e+04 2.78914e+05 2.96310e+02 -2.63838e+02 Constr. rmsd 3.12507e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9669999 vol min/aver 0.315! load imb.: force 14.0% pme mesh/force 1.032 Step Time 9670000 19340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64573e+03 2.41013e+04 1.81668e+04 2.24588e+02 3.42206e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60693e+04 -1.47450e+03 -2.59050e+05 6.34719e+02 -1.43260e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52278e+04 -8.80326e+04 2.78954e+05 2.95611e+02 2.00766e+02 Constr. rmsd 3.01045e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9670999 vol min/aver 0.313! load imb.: force 10.8% pme mesh/force 1.068 Step Time 9671000 19342.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38906e+03 2.44080e+04 1.81425e+04 1.63129e+02 3.47932e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61621e+04 -3.09052e+03 -2.57503e+05 6.12211e+02 -1.43237e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54031e+04 -8.78342e+04 2.78992e+05 2.96549e+02 -3.58448e+02 Constr. rmsd 2.93489e-06 DD step 9671999 vol min/aver 0.320 load imb.: force 8.2% pme mesh/force 1.059 Step Time 9672000 19344.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42904e+03 2.44080e+04 1.79050e+04 2.02623e+02 3.42856e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61437e+04 -3.39877e+03 -2.57346e+05 6.77445e+02 -1.43550e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54745e+04 -8.80759e+04 2.79143e+05 2.96931e+02 -6.80763e+02 Constr. rmsd 3.13036e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9672999 vol min/aver 0.316! load imb.: force 8.8% pme mesh/force 1.101 Step Time 9673000 19346.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38232e+03 2.36781e+04 1.80806e+04 1.85368e+02 3.56186e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63295e+04 -2.26585e+03 -2.59769e+05 5.73358e+02 -1.45244e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50109e+04 -9.02327e+04 2.79198e+05 2.94450e+02 -1.93656e+02 Constr. rmsd 3.13359e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9673999 vol min/aver 0.322! load imb.: force 11.3% pme mesh/force 1.092 Step Time 9674000 19348.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61243e+03 2.43181e+04 1.78806e+04 2.00872e+02 3.44510e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59682e+04 -2.33825e+03 -2.59000e+05 6.03872e+02 -1.44309e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46178e+04 -8.96915e+04 2.79257e+05 2.92346e+02 -1.97954e+02 Constr. rmsd 2.94909e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9674999 vol min/aver 0.317! load imb.: force 10.1% pme mesh/force 1.078 Step Time 9675000 19350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53469e+03 2.44006e+04 1.80127e+04 1.91805e+02 3.40844e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59689e+04 -2.06931e+03 -2.58891e+05 6.38534e+02 -1.43805e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57451e+04 -8.80594e+04 2.79242e+05 2.98380e+02 -2.04176e+02 Constr. rmsd 3.02586e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9675999 vol min/aver 0.326! load imb.: force 12.0% pme mesh/force 1.101 Step Time 9676000 19352.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54239e+03 2.43383e+04 1.80505e+04 1.82299e+02 3.44073e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59692e+04 -1.55142e+03 -2.59152e+05 5.90945e+02 -1.43589e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61122e+04 -8.74773e+04 2.79276e+05 3.00345e+02 1.52872e+00 Constr. rmsd 3.02438e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9676999 vol min/aver 0.315! load imb.: force 9.4% pme mesh/force 1.108 Step Time 9677000 19354.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52276e+03 2.41331e+04 1.81017e+04 1.80871e+02 3.35865e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60703e+04 -2.43380e+03 -2.58427e+05 5.96153e+02 -1.43897e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59896e+04 -8.79076e+04 2.79150e+05 2.99688e+02 -2.73238e+01 Constr. rmsd 2.89929e-06 DD step 9677999 vol min/aver 0.305 load imb.: force 10.3% pme mesh/force 1.100 Step Time 9678000 19356.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53448e+03 2.46754e+04 1.80650e+04 1.68329e+02 3.44332e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62346e+04 -2.60269e+03 -2.58348e+05 6.12451e+02 -1.43217e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52610e+04 -8.79563e+04 2.79383e+05 2.95789e+02 -2.10850e+02 Constr. rmsd 3.00884e-06 DD step 9678999 vol min/aver 0.330 load imb.: force 15.9% pme mesh/force 1.084 Step Time 9679000 19358.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50419e+03 2.43097e+04 1.78640e+04 1.92769e+02 3.37225e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58942e+04 -2.12614e+03 -2.59015e+05 6.11439e+02 -1.44393e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47471e+04 -8.96456e+04 2.79532e+05 2.93038e+02 1.10859e+02 Constr. rmsd 2.91820e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 9679999 vol min/aver 0.323! load imb.: force 12.7% pme mesh/force 1.062 Step Time 9680000 19360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41317e+03 2.42312e+04 1.77684e+04 1.93588e+02 3.39182e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59118e+04 -2.41679e+03 -2.58419e+05 5.96013e+02 -1.44330e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53366e+04 -8.89935e+04 2.79407e+05 2.96193e+02 -9.23960e+01 Constr. rmsd 3.04116e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9680999 vol min/aver 0.332! load imb.: force 9.3% pme mesh/force 1.108 Step Time 9681000 19362.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36121e+03 2.40667e+04 1.80275e+04 1.64668e+02 3.46797e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60408e+04 -1.76573e+03 -2.59638e+05 6.11890e+02 -1.44663e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52931e+04 -8.93703e+04 2.79552e+05 2.95960e+02 2.01956e+02 Constr. rmsd 3.06410e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9681999 vol min/aver 0.321! load imb.: force 11.7% pme mesh/force 1.119 Step Time 9682000 19364.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54413e+03 2.42442e+04 1.79653e+04 1.86934e+02 3.31561e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58120e+04 -1.87024e+03 -2.58717e+05 6.32857e+02 -1.43886e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59256e+04 -8.79608e+04 2.79464e+05 2.99346e+02 -4.78315e+01 Constr. rmsd 3.13088e-06 DD step 9682999 vol min/aver 0.325 load imb.: force 11.1% pme mesh/force 1.107 Step Time 9683000 19366.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45588e+03 2.44819e+04 1.79029e+04 1.58767e+02 3.39582e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59116e+04 -1.69657e+03 -2.59285e+05 6.12669e+02 -1.44062e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57302e+04 -8.83314e+04 2.79373e+05 2.98300e+02 -1.29169e+01 Constr. rmsd 3.02549e-06 DD step 9683999 vol min/aver 0.338 load imb.: force 10.3% pme mesh/force 1.096 Step Time 9684000 19368.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36230e+03 2.41282e+04 1.80107e+04 1.44725e+02 3.50602e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58336e+04 -2.53672e+03 -2.58150e+05 5.83900e+02 -1.44117e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55158e+04 -8.86012e+04 2.79629e+05 2.97153e+02 -1.69877e+01 Constr. rmsd 3.08790e-06 DD step 9684999 vol min/aver 0.343 load imb.: force 13.7% pme mesh/force 1.102 Step Time 9685000 19370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49732e+03 2.39477e+04 1.78703e+04 1.80914e+02 3.49106e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58993e+04 -1.71537e+03 -2.59250e+05 6.09522e+02 -1.44469e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43583e+04 -9.01108e+04 2.79668e+05 2.90957e+02 2.61642e+02 Constr. rmsd 2.98478e-06 DD step 9685999 vol min/aver 0.321 load imb.: force 12.0% pme mesh/force 1.083 Step Time 9686000 19372.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68730e+03 2.42821e+04 1.79004e+04 1.70619e+02 3.31059e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60278e+04 -2.30162e+03 -2.59145e+05 6.45780e+02 -1.44422e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48850e+04 -8.95373e+04 2.79954e+05 2.93776e+02 -5.59491e+02 Constr. rmsd 2.84858e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9686999 vol min/aver 0.294! load imb.: force 9.7% pme mesh/force 1.094 Step Time 9687000 19374.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43790e+03 2.41527e+04 1.80127e+04 2.02748e+02 3.41413e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58361e+04 -1.90709e+03 -2.59734e+05 6.38216e+02 -1.44946e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56244e+04 -8.93218e+04 2.79912e+05 2.97734e+02 6.87639e+01 Constr. rmsd 2.92678e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9687999 vol min/aver 0.281! load imb.: force 8.8% pme mesh/force 1.063 Step Time 9688000 19376.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60630e+03 2.40066e+04 1.78522e+04 1.52931e+02 3.39727e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58190e+04 -2.29718e+03 -2.58604e+05 6.23819e+02 -1.44443e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50185e+04 -8.94248e+04 2.79948e+05 2.94491e+02 -3.86003e+02 Constr. rmsd 3.00901e-06 DD step 9688999 vol min/aver 0.272 load imb.: force 11.6% pme mesh/force 1.074 Step Time 9689000 19378.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47232e+03 2.40852e+04 1.79240e+04 2.52692e+02 3.52000e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59506e+04 -1.80979e+03 -2.59121e+05 5.74983e+02 -1.44151e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51621e+04 -8.89887e+04 2.80087e+05 2.95260e+02 4.40843e+02 Constr. rmsd 2.87213e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9689999 vol min/aver 0.280! load imb.: force 11.5% pme mesh/force 1.085 Step Time 9690000 19380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44076e+03 2.43308e+04 1.78803e+04 1.84633e+02 3.35378e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59949e+04 -2.70483e+03 -2.58333e+05 6.11222e+02 -1.44241e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45317e+04 -8.97093e+04 2.80155e+05 2.91885e+02 -4.61078e+01 Constr. rmsd 2.92774e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9690999 vol min/aver 0.294! load imb.: force 8.8% pme mesh/force 1.103 Step Time 9691000 19382.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.82519e+03 2.40000e+04 1.79197e+04 1.91624e+02 3.40230e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61196e+04 -2.78909e+03 -2.58462e+05 5.99325e+02 -1.44193e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53878e+04 -8.88051e+04 2.80213e+05 2.96467e+02 -2.83212e+02 Constr. rmsd 3.05433e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9691999 vol min/aver 0.293! load imb.: force 9.0% pme mesh/force 1.106 Step Time 9692000 19384.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33558e+03 2.48186e+04 1.78830e+04 1.95442e+02 3.43532e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62025e+04 -2.36040e+03 -2.58788e+05 6.11557e+02 -1.43666e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51019e+04 -8.85645e+04 2.80178e+05 2.94937e+02 -6.77268e+01 Constr. rmsd 3.00081e-06 DD step 9692999 vol min/aver 0.308 load imb.: force 8.9% pme mesh/force 1.086 Step Time 9693000 19386.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48142e+03 2.47563e+04 1.80227e+04 1.94848e+02 3.42491e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58349e+04 -2.89763e+03 -2.58022e+05 6.12686e+02 -1.43592e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50253e+04 -8.85662e+04 2.80136e+05 2.94527e+02 -7.78017e+02 Constr. rmsd 2.93111e-06 DD step 9693999 vol min/aver 0.309 load imb.: force 10.0% pme mesh/force 1.114 Step Time 9694000 19388.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46065e+03 2.41504e+04 1.80060e+04 1.93086e+02 3.48901e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59927e+04 -2.15329e+03 -2.58368e+05 6.25561e+02 -1.43603e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49663e+04 -8.86372e+04 2.80111e+05 2.94211e+02 3.50572e+02 Constr. rmsd 3.00334e-06 DD step 9694999 vol min/aver 0.313 load imb.: force 12.0% pme mesh/force 1.040 Step Time 9695000 19390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35250e+03 2.42249e+04 1.79535e+04 1.87868e+02 3.49309e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59322e+04 -2.65030e+03 -2.58480e+05 6.05499e+02 -1.44381e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46321e+04 -8.97485e+04 2.80216e+05 2.92423e+02 -2.31091e+02 Constr. rmsd 2.98344e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9695999 vol min/aver 0.318! load imb.: force 7.5% pme mesh/force 1.084 Step Time 9696000 19392.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55076e+03 2.43398e+04 1.80074e+04 1.76363e+02 3.41062e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60450e+04 -2.34039e+03 -2.58975e+05 6.10349e+02 -1.44175e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48516e+04 -8.93232e+04 2.80248e+05 2.93597e+02 7.54456e+01 Constr. rmsd 3.04292e-06 DD step 9696999 vol min/aver 0.319 load imb.: force 10.6% pme mesh/force 1.086 Step Time 9697000 19394.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42599e+03 2.44173e+04 1.78229e+04 1.68477e+02 3.35829e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57425e+04 -1.75648e+03 -2.59423e+05 6.51985e+02 -1.44592e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47400e+04 -8.98524e+04 2.80294e+05 2.93000e+02 2.66030e+02 Constr. rmsd 2.93325e-06 DD step 9697999 vol min/aver 0.333 load imb.: force 9.4% pme mesh/force 1.124 Step Time 9698000 19396.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63024e+03 2.45984e+04 1.77299e+04 2.03510e+02 3.44744e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61365e+04 -2.68124e+03 -2.58511e+05 6.24333e+02 -1.43822e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53796e+04 -8.84423e+04 2.80283e+05 2.96423e+02 -3.60960e+02 Constr. rmsd 3.12897e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9698999 vol min/aver 0.318! load imb.: force 10.1% pme mesh/force 1.084 Step Time 9699000 19398.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63171e+03 2.44858e+04 1.77694e+04 2.03160e+02 3.44998e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58578e+04 -2.46289e+03 -2.58373e+05 6.29213e+02 -1.43809e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58756e+04 -8.79336e+04 2.80315e+05 2.99078e+02 -1.31690e+02 Constr. rmsd 2.97583e-06 DD step 9699999 vol min/aver 0.330 load imb.: force 9.4% pme mesh/force 1.149 Step Time 9700000 19400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33557e+03 2.43810e+04 1.80988e+04 2.19999e+02 3.48052e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56402e+04 -2.54164e+03 -2.58023e+05 5.84993e+02 -1.43824e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49413e+04 -8.88826e+04 2.80432e+05 2.94077e+02 -1.25897e+02 Constr. rmsd 2.99493e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 9700999 vol min/aver 0.335! load imb.: force 11.4% pme mesh/force 1.120 Step Time 9701000 19402.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45828e+03 2.42028e+04 1.79546e+04 1.60242e+02 3.47268e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57547e+04 -1.93596e+03 -2.58913e+05 6.08884e+02 -1.44237e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51586e+04 -8.90785e+04 2.80617e+05 2.95240e+02 3.46091e+02 Constr. rmsd 2.97633e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9701999 vol min/aver 0.339! load imb.: force 12.4% pme mesh/force 1.124 Step Time 9702000 19404.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60762e+03 2.43576e+04 1.77921e+04 1.85359e+02 3.46933e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58142e+04 -2.99016e+03 -2.57376e+05 6.15281e+02 -1.43524e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54982e+04 -8.80262e+04 2.80640e+05 2.97059e+02 1.84356e+02 Constr. rmsd 3.06302e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9702999 vol min/aver 0.318! load imb.: force 13.4% pme mesh/force 1.105 Step Time 9703000 19406.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55622e+03 2.43602e+04 1.78636e+04 1.85826e+02 3.44824e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58440e+04 -2.39630e+03 -2.58380e+05 6.11049e+02 -1.43907e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61115e+04 -8.77959e+04 2.80476e+05 3.00341e+02 2.52832e+00 Constr. rmsd 3.05511e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9703999 vol min/aver 0.343! load imb.: force 11.1% pme mesh/force 1.101 Step Time 9704000 19408.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38419e+03 2.41974e+04 1.77859e+04 2.17536e+02 3.47559e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57279e+04 -2.67302e+03 -2.58778e+05 6.21309e+02 -1.45042e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51727e+04 -8.98689e+04 2.80642e+05 2.95316e+02 2.35446e+02 Constr. rmsd 3.09966e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9704999 vol min/aver 0.349! load imb.: force 13.8% pme mesh/force 1.127 Step Time 9705000 19410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57319e+03 2.44711e+04 1.78593e+04 1.86050e+02 3.43319e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56549e+04 -1.89887e+03 -2.59406e+05 6.27550e+02 -1.44500e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50242e+04 -8.94758e+04 2.80903e+05 2.94521e+02 2.10613e+01 Constr. rmsd 3.02348e-06 DD step 9705999 vol min/aver 0.334 load imb.: force 11.2% pme mesh/force 1.107 Step Time 9706000 19412.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55247e+03 2.44410e+04 1.79404e+04 2.09418e+02 3.40997e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56472e+04 -1.86491e+03 -2.58943e+05 5.90450e+02 -1.44017e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55938e+04 -8.84232e+04 2.80923e+05 2.97570e+02 3.08405e+02 Constr. rmsd 3.00110e-06 DD step 9706999 vol min/aver 0.330 load imb.: force 9.1% pme mesh/force 1.169 Step Time 9707000 19414.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50217e+03 2.43321e+04 1.80857e+04 1.90527e+02 3.40996e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57426e+04 -1.79425e+03 -2.58822e+05 6.07104e+02 -1.43746e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52623e+04 -8.84840e+04 2.80768e+05 2.95795e+02 3.64514e+02 Constr. rmsd 2.90711e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9707999 vol min/aver 0.318! load imb.: force 10.9% pme mesh/force 1.099 Step Time 9708000 19416.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38265e+03 2.39540e+04 1.80813e+04 1.70217e+02 3.55760e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58312e+04 -2.39956e+03 -2.59005e+05 6.06749e+02 -1.44820e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51888e+04 -8.96316e+04 2.80794e+05 2.95402e+02 4.81874e+02 Constr. rmsd 2.95177e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9708999 vol min/aver 0.333! load imb.: force 10.5% pme mesh/force 1.096 Step Time 9709000 19418.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49951e+03 2.46980e+04 1.79271e+04 1.81726e+02 3.40833e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57451e+04 -2.93401e+03 -2.57736e+05 6.23701e+02 -1.43587e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56529e+04 -8.79339e+04 2.80928e+05 2.97886e+02 -2.49757e+02 Constr. rmsd 2.96190e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9709999 vol min/aver 0.317! load imb.: force 10.6% pme mesh/force 1.124 Step Time 9710000 19420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56498e+03 2.45180e+04 1.78284e+04 2.10105e+02 3.34453e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58496e+04 -1.71692e+03 -2.59444e+05 6.34373e+02 -1.44211e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54847e+04 -8.87265e+04 2.80960e+05 2.96986e+02 2.70588e+02 Constr. rmsd 3.07538e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 9710999 vol min/aver 0.330! load imb.: force 8.7% pme mesh/force 1.106 Step Time 9711000 19422.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32406e+03 2.43514e+04 1.77302e+04 2.05308e+02 3.37857e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58952e+04 -2.82145e+03 -2.58166e+05 6.54071e+02 -1.44448e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55573e+04 -8.88910e+04 2.80830e+05 2.97375e+02 -1.18312e+01 Constr. rmsd 3.06083e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9711999 vol min/aver 0.336! load imb.: force 10.2% pme mesh/force 1.145 Step Time 9712000 19424.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52403e+03 2.43035e+04 1.80641e+04 1.47588e+02 3.46339e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59879e+04 -2.75956e+03 -2.58191e+05 6.38395e+02 -1.43821e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51724e+04 -8.86491e+04 2.80801e+05 2.95314e+02 -2.63051e+02 Constr. rmsd 2.98974e-06 DD step 9712999 vol min/aver 0.334 load imb.: force 9.9% pme mesh/force 1.111 Step Time 9713000 19426.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30342e+03 2.45067e+04 1.77942e+04 1.57382e+02 3.40062e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57568e+04 -1.72875e+03 -2.59314e+05 6.31784e+02 -1.44492e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52759e+04 -8.92160e+04 2.80807e+05 2.95869e+02 -1.92995e+02 Constr. rmsd 3.04915e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9713999 vol min/aver 0.327! load imb.: force 13.4% pme mesh/force 1.111 Step Time 9714000 19428.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61200e+03 2.38962e+04 1.79928e+04 1.54304e+02 3.37622e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56871e+04 -2.04597e+03 -2.58553e+05 5.95492e+02 -1.44285e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54567e+04 -8.88279e+04 2.80919e+05 2.96836e+02 -9.36353e+00 Constr. rmsd 2.92985e-06 DD step 9714999 vol min/aver 0.341 load imb.: force 10.7% pme mesh/force 1.091 Step Time 9715000 19430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45088e+03 2.41385e+04 1.80909e+04 1.83585e+02 3.48170e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57410e+04 -2.58308e+03 -2.58697e+05 6.29764e+02 -1.44564e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49028e+04 -8.96609e+04 2.80932e+05 2.93871e+02 3.35431e+01 Constr. rmsd 2.83033e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9715999 vol min/aver 0.325! load imb.: force 10.3% pme mesh/force 1.065 Step Time 9716000 19432.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60661e+03 2.46829e+04 1.80993e+04 1.69426e+02 3.35840e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54224e+04 -1.35119e+03 -2.59808e+05 6.10031e+02 -1.44210e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56842e+04 -8.85256e+04 2.81087e+05 2.98054e+02 7.34585e+01 Constr. rmsd 3.04174e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 9716999 vol min/aver 0.325! load imb.: force 11.8% pme mesh/force 1.084 Step Time 9717000 19434.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53245e+03 2.45101e+04 1.79922e+04 1.83891e+02 3.38542e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54407e+04 -1.92926e+03 -2.59004e+05 6.17210e+02 -1.44272e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50647e+04 -8.92070e+04 2.81290e+05 2.94738e+02 6.40569e+00 Constr. rmsd 2.97634e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9717999 vol min/aver 0.335! load imb.: force 11.1% pme mesh/force 1.110 Step Time 9718000 19436.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72430e+03 2.45046e+04 1.80053e+04 1.73448e+02 3.34794e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57151e+04 -2.44332e+03 -2.58745e+05 6.16823e+02 -1.44101e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55218e+04 -8.85794e+04 2.81251e+05 2.97184e+02 -1.69197e+02 Constr. rmsd 3.16007e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 9718999 vol min/aver 0.341! load imb.: force 9.2% pme mesh/force 1.144 Step Time 9719000 19438.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57170e+03 2.43240e+04 1.80671e+04 1.68197e+02 3.46906e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57658e+04 -2.17752e+03 -2.58714e+05 6.28637e+02 -1.43897e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50653e+04 -8.88319e+04 2.81283e+05 2.94741e+02 2.44318e+02 Constr. rmsd 3.11588e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9719999 vol min/aver 0.332! load imb.: force 13.4% pme mesh/force 1.121 Step Time 9720000 19440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48805e+03 2.42718e+04 1.78958e+04 2.09360e+02 3.51571e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57692e+04 -1.71040e+03 -2.59656e+05 5.69931e+02 -1.44647e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45406e+04 -9.01062e+04 2.81364e+05 2.91933e+02 5.63931e+02 Constr. rmsd 2.98977e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9720999 vol min/aver 0.339! load imb.: force 10.6% pme mesh/force 1.130 Step Time 9721000 19442.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42307e+03 2.46131e+04 1.79928e+04 1.97797e+02 3.45146e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56831e+04 -2.67717e+03 -2.58981e+05 5.96731e+02 -1.44700e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48823e+04 -8.98180e+04 2.81299e+05 2.93762e+02 -2.80556e+02 Constr. rmsd 2.97176e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9721999 vol min/aver 0.332! load imb.: force 10.2% pme mesh/force 1.130 Step Time 9722000 19444.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36640e+03 2.44591e+04 1.78826e+04 1.72370e+02 3.50453e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56770e+04 -2.59482e+03 -2.58275e+05 5.89126e+02 -1.44219e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51835e+04 -8.90356e+04 2.81218e+05 2.95374e+02 3.38140e+02 Constr. rmsd 2.96560e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9722999 vol min/aver 0.335! load imb.: force 9.1% pme mesh/force 1.121 Step Time 9723000 19446.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49567e+03 2.39219e+04 1.79552e+04 1.87834e+02 3.45746e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58236e+04 -2.45810e+03 -2.58556e+05 6.01458e+02 -1.44571e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56979e+04 -8.88731e+04 2.81299e+05 2.98127e+02 1.69730e+02 Constr. rmsd 3.24004e-06 DD step 9723999 vol min/aver 0.325 load imb.: force 13.9% pme mesh/force 1.112 Step Time 9724000 19448.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56927e+03 2.47476e+04 1.78171e+04 1.55119e+02 3.37715e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56841e+04 -2.19525e+03 -2.58414e+05 6.13016e+02 -1.43646e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53836e+04 -8.82619e+04 2.81332e+05 2.96445e+02 2.48538e+02 Constr. rmsd 3.05848e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9724999 vol min/aver 0.351! load imb.: force 10.2% pme mesh/force 1.125 Step Time 9725000 19450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51424e+03 2.44824e+04 1.78834e+04 1.40304e+02 3.46496e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58451e+04 -1.90441e+03 -2.58938e+05 6.29354e+02 -1.43883e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54401e+04 -8.84428e+04 2.81196e+05 2.96748e+02 -1.36649e+02 Constr. rmsd 3.12497e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9725999 vol min/aver 0.342! load imb.: force 12.4% pme mesh/force 1.148 Step Time 9726000 19452.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40635e+03 2.41928e+04 1.79245e+04 1.69809e+02 3.38275e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57689e+04 -1.87218e+03 -2.58656e+05 6.74468e+02 -1.44009e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59650e+04 -8.80441e+04 2.81233e+05 2.99557e+02 2.24830e+02 Constr. rmsd 3.13326e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9726999 vol min/aver 0.336! load imb.: force 9.4% pme mesh/force 1.108 Step Time 9727000 19454.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57915e+03 2.43892e+04 1.78201e+04 1.63141e+02 3.35987e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57076e+04 -2.16044e+03 -2.58728e+05 6.14991e+02 -1.44254e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50463e+04 -8.92079e+04 2.81457e+05 2.94640e+02 1.20734e+02 Constr. rmsd 2.99651e-06 DD step 9727999 vol min/aver 0.324 load imb.: force 10.3% pme mesh/force 1.144 Step Time 9728000 19456.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50867e+03 2.44489e+04 1.79442e+04 1.75500e+02 3.40477e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56045e+04 -2.08272e+03 -2.59156e+05 5.90859e+02 -1.44561e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46781e+04 -8.98832e+04 2.81404e+05 2.92669e+02 -4.92119e+02 Constr. rmsd 2.96891e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9728999 vol min/aver 0.349! load imb.: force 9.7% pme mesh/force 1.138 Step Time 9729000 19458.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43314e+03 2.38495e+04 1.80839e+04 1.78768e+02 3.40744e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56390e+04 -2.05991e+03 -2.59082e+05 5.96168e+02 -1.44954e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55209e+04 -8.94331e+04 2.81574e+05 2.97180e+02 2.39473e+02 Constr. rmsd 3.03310e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9729999 vol min/aver 0.351! load imb.: force 10.7% pme mesh/force 1.100 Step Time 9730000 19460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26167e+03 2.42207e+04 1.79447e+04 2.02366e+02 3.38876e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57280e+04 -2.18398e+03 -2.58789e+05 6.20658e+02 -1.44606e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52265e+04 -8.93796e+04 2.81596e+05 2.95604e+02 -1.86354e+02 Constr. rmsd 3.04405e-06 DD step 9730999 vol min/aver 0.325 load imb.: force 9.0% pme mesh/force 1.142 Step Time 9731000 19462.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50748e+03 2.42029e+04 1.79031e+04 1.90219e+02 3.32518e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59615e+04 -1.73718e+03 -2.59494e+05 6.02798e+02 -1.44538e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52389e+04 -8.92988e+04 2.81706e+05 2.95670e+02 -2.98198e+02 Constr. rmsd 3.02125e-06 DD step 9731999 vol min/aver 0.331 load imb.: force 12.5% pme mesh/force 1.091 Step Time 9732000 19464.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48148e+03 2.42842e+04 1.77688e+04 1.80782e+02 3.44201e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58882e+04 -2.41921e+03 -2.58510e+05 6.12597e+02 -1.44271e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56495e+04 -8.86215e+04 2.81657e+05 2.97868e+02 3.04902e+02 Constr. rmsd 2.94069e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9732999 vol min/aver 0.343! load imb.: force 10.1% pme mesh/force 1.132 Step Time 9733000 19466.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66991e+03 2.42224e+04 1.79887e+04 2.02399e+02 3.38988e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59184e+04 -2.31283e+03 -2.58497e+05 6.28233e+02 -1.43789e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52742e+04 -8.85152e+04 2.81712e+05 2.95859e+02 -8.82562e+00 Constr. rmsd 2.82793e-06 DD step 9733999 vol min/aver 0.343 load imb.: force 8.4% pme mesh/force 1.101 Step Time 9734000 19468.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39920e+03 2.47529e+04 1.79938e+04 2.04090e+02 3.44607e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58387e+04 -1.76710e+03 -2.59734e+05 5.95544e+02 -1.44271e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54466e+04 -8.88245e+04 2.81803e+05 2.96782e+02 2.19951e+02 Constr. rmsd 3.09551e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 9734999 vol min/aver 0.341! load imb.: force 9.4% pme mesh/force 1.115 Step Time 9735000 19470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48537e+03 2.42263e+04 1.81987e+04 2.23693e+02 3.52387e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58599e+04 -1.88387e+03 -2.59304e+05 6.35668e+02 -1.44035e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52818e+04 -8.87531e+04 2.81949e+05 2.95900e+02 3.34757e+02 Constr. rmsd 2.96656e-06 DD step 9735999 vol min/aver 0.326 load imb.: force 11.8% pme mesh/force 1.104 Step Time 9736000 19472.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.20452e+03 2.40715e+04 1.80352e+04 1.90253e+02 3.44677e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60388e+04 -2.65372e+03 -2.59021e+05 6.08767e+02 -1.45079e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43436e+04 -9.07357e+04 2.81948e+05 2.90878e+02 -8.11151e+01 Constr. rmsd 2.99309e-06 DD step 9736999 vol min/aver 0.340 load imb.: force 12.9% pme mesh/force 1.066 Step Time 9737000 19474.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48503e+03 2.42373e+04 1.80424e+04 2.00261e+02 3.39429e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58384e+04 -2.36849e+03 -2.58961e+05 6.36139e+02 -1.44496e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50012e+04 -8.94944e+04 2.81759e+05 2.94398e+02 -1.52579e+02 Constr. rmsd 3.05634e-06 DD step 9737999 vol min/aver 0.341 load imb.: force 10.4% pme mesh/force 1.050 Step Time 9738000 19476.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42549e+03 2.43506e+04 1.79828e+04 1.85416e+02 3.49592e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59150e+04 -1.69309e+03 -2.59465e+05 5.98324e+02 -1.44205e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49581e+04 -8.92465e+04 2.81784e+05 2.94167e+02 4.75639e+02 Constr. rmsd 2.90693e-06 DD step 9738999 vol min/aver 0.345 load imb.: force 8.8% pme mesh/force 1.080 Step Time 9739000 19478.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67683e+03 2.44853e+04 1.79655e+04 1.69874e+02 3.37898e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56666e+04 -2.19561e+03 -2.58528e+05 5.93690e+02 -1.43787e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51546e+04 -8.86320e+04 2.81815e+05 2.95219e+02 1.20775e+02 Constr. rmsd 2.98669e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 9739999 vol min/aver 0.355! load imb.: force 9.0% pme mesh/force 1.105 Step Time 9740000 19480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62575e+03 2.47511e+04 1.79322e+04 2.35029e+02 3.39933e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56624e+04 -2.49209e+03 -2.58042e+05 6.10758e+02 -1.43318e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56481e+04 -8.76698e+04 2.81672e+05 2.97861e+02 -9.70009e+01 Constr. rmsd 3.16359e-06 DD step 9740999 vol min/aver 0.329 load imb.: force 10.7% pme mesh/force 1.095 Step Time 9741000 19482.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63428e+03 2.46673e+04 1.80579e+04 2.04468e+02 3.49723e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58354e+04 -2.28486e+03 -2.58223e+05 6.28579e+02 -1.42982e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60475e+04 -8.69350e+04 2.81760e+05 2.99998e+02 -2.47305e+02 Constr. rmsd 3.10456e-06 DD step 9741999 vol min/aver 0.331 load imb.: force 11.8% pme mesh/force 1.085 Step Time 9742000 19484.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61751e+03 2.47101e+04 1.78715e+04 2.09949e+02 3.39960e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57129e+04 -2.70176e+03 -2.58087e+05 5.79793e+02 -1.43687e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54244e+04 -8.82628e+04 2.81984e+05 2.96663e+02 -5.98564e+02 Constr. rmsd 2.95628e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9742999 vol min/aver 0.325! load imb.: force 11.4% pme mesh/force 1.101 Step Time 9743000 19486.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47838e+03 2.42841e+04 1.80164e+04 1.60098e+02 3.42689e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58064e+04 -2.15732e+03 -2.58749e+05 6.81645e+02 -1.44053e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48329e+04 -8.92196e+04 2.81998e+05 2.93497e+02 -2.61266e+02 Constr. rmsd 2.96097e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9743999 vol min/aver 0.329! load imb.: force 11.2% pme mesh/force 1.107 Step Time 9744000 19488.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57323e+03 2.45886e+04 1.80343e+04 1.94402e+02 3.44278e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57631e+04 -2.44112e+03 -2.58190e+05 6.66964e+02 -1.43368e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56531e+04 -8.77147e+04 2.82211e+05 2.97887e+02 -2.39731e+02 Constr. rmsd 3.17444e-06 DD step 9744999 vol min/aver 0.328 load imb.: force 12.7% pme mesh/force 1.034 Step Time 9745000 19490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47699e+03 2.42702e+04 1.79372e+04 1.65120e+02 3.45729e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59143e+04 -1.97321e+03 -2.58959e+05 6.31828e+02 -1.44079e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55463e+04 -8.85332e+04 2.82188e+05 2.97315e+02 -5.84715e+01 Constr. rmsd 2.90683e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9745999 vol min/aver 0.322! load imb.: force 9.9% pme mesh/force 1.051 Step Time 9746000 19492.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49815e+03 2.47216e+04 1.81457e+04 1.91555e+02 3.38600e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56811e+04 -2.27721e+03 -2.58650e+05 6.18117e+02 -1.43685e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56826e+04 -8.80020e+04 2.82287e+05 2.98045e+02 -1.88282e+00 Constr. rmsd 2.91441e-06 DD step 9746999 vol min/aver 0.313 load imb.: force 7.9% pme mesh/force 1.122 Step Time 9747000 19494.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45230e+03 2.44573e+04 1.81710e+04 1.81150e+02 3.42718e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57444e+04 -2.33058e+03 -2.58808e+05 6.14430e+02 -1.44091e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49108e+04 -8.91804e+04 2.82432e+05 2.93914e+02 1.22157e+02 Constr. rmsd 2.94179e-06 DD step 9747999 vol min/aver 0.309 load imb.: force 12.6% pme mesh/force 1.090 Step Time 9748000 19496.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62727e+03 2.44039e+04 1.80587e+04 1.95013e+02 3.47444e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56225e+04 -1.70042e+03 -2.59068e+05 6.16315e+02 -1.43770e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53466e+04 -8.84233e+04 2.82404e+05 2.96247e+02 -3.02272e+01 Constr. rmsd 2.98100e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9748999 vol min/aver 0.316! load imb.: force 11.0% pme mesh/force 1.092 Step Time 9749000 19498.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62724e+03 2.42209e+04 1.80923e+04 1.68252e+02 3.49122e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59193e+04 -1.70367e+03 -2.60031e+05 6.29435e+02 -1.44586e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52783e+04 -8.93081e+04 2.82490e+05 2.95881e+02 3.48025e+02 Constr. rmsd 2.90217e-06 DD step 9749999 vol min/aver 0.300 load imb.: force 11.7% pme mesh/force 1.094 Step Time 9750000 19500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44760e+03 2.42190e+04 1.79819e+04 2.03304e+02 3.40334e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58273e+04 -2.42998e+03 -2.58572e+05 6.53823e+02 -1.44266e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54548e+04 -8.88108e+04 2.82461e+05 2.96826e+02 -2.42222e+02 Constr. rmsd 3.09954e-06 DD step 9750999 vol min/aver 0.323 load imb.: force 10.0% pme mesh/force 1.128 Step Time 9751000 19502.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58414e+03 2.41722e+04 1.80259e+04 1.80128e+02 3.38290e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56508e+04 -2.97314e+03 -2.57528e+05 6.29081e+02 -1.43876e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53916e+04 -8.84845e+04 2.82482e+05 2.96488e+02 -9.32428e+01 Constr. rmsd 3.08580e-06 DD step 9751999 vol min/aver 0.299 load imb.: force 10.6% pme mesh/force 1.116 Step Time 9752000 19504.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42871e+03 2.46496e+04 1.78512e+04 2.00234e+02 3.42395e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55900e+04 -1.94590e+03 -2.58885e+05 5.65336e+02 -1.44121e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55373e+04 -8.85840e+04 2.82441e+05 2.97268e+02 1.03765e+02 Constr. rmsd 3.03029e-06 DD step 9752999 vol min/aver 0.309 load imb.: force 8.2% pme mesh/force 1.114 Step Time 9753000 19506.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36040e+03 2.43509e+04 1.82456e+04 1.55221e+02 3.51907e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55442e+04 -2.76649e+03 -2.57990e+05 6.20667e+02 -1.43960e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42571e+04 -8.97032e+04 2.82633e+05 2.90415e+02 6.91292e+01 Constr. rmsd 2.95541e-06 DD step 9753999 vol min/aver 0.290 load imb.: force 13.3% pme mesh/force 1.084 Step Time 9754000 19508.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58356e+03 2.41120e+04 1.77823e+04 1.79431e+02 3.46965e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57678e+04 -2.54808e+03 -2.59305e+05 5.98976e+02 -1.45359e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46509e+04 -9.07081e+04 2.82624e+05 2.92523e+02 1.11568e+02 Constr. rmsd 3.03660e-06 DD step 9754999 vol min/aver 0.295 load imb.: force 13.8% pme mesh/force 1.049 Step Time 9755000 19510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43900e+03 2.45789e+04 1.78683e+04 1.47282e+02 3.44121e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60534e+04 -2.62187e+03 -2.59396e+05 6.25096e+02 -1.44864e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49226e+04 -8.99419e+04 2.82585e+05 2.93978e+02 -2.41213e+02 Constr. rmsd 2.92130e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9755999 vol min/aver 0.292! load imb.: force 15.7% pme mesh/force 1.088 Step Time 9756000 19512.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45706e+03 2.43291e+04 1.79952e+04 1.73535e+02 3.43203e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57988e+04 -1.33754e+03 -2.60059e+05 6.61416e+02 -1.44549e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54792e+04 -8.90699e+04 2.82690e+05 2.96957e+02 1.38374e+02 Constr. rmsd 3.01784e-06 DD step 9756999 vol min/aver 0.283 load imb.: force 12.4% pme mesh/force 1.041 Step Time 9757000 19514.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37366e+03 2.48018e+04 1.80415e+04 1.85968e+02 3.45721e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55431e+04 -3.17113e+03 -2.57975e+05 6.26846e+02 -1.44116e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56972e+04 -8.84192e+04 2.82717e+05 2.98123e+02 -1.10421e+01 Constr. rmsd 3.12030e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9757999 vol min/aver 0.307! load imb.: force 9.3% pme mesh/force 1.117 Step Time 9758000 19516.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52443e+03 2.43614e+04 1.81203e+04 1.93376e+02 3.39055e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57016e+04 -2.41536e+03 -2.58982e+05 5.90990e+02 -1.44515e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56738e+04 -8.88409e+04 2.82739e+05 2.97998e+02 -1.79381e+02 Constr. rmsd 2.94669e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9758999 vol min/aver 0.288! load imb.: force 10.7% pme mesh/force 1.109 Step Time 9759000 19518.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66755e+03 2.45961e+04 1.78847e+04 1.49266e+02 3.40944e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58170e+04 -2.51058e+03 -2.59113e+05 6.03542e+02 -1.44496e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54151e+04 -8.90806e+04 2.82907e+05 2.96613e+02 2.69662e+01 Constr. rmsd 3.02555e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 9759999 vol min/aver 0.303! load imb.: force 10.4% pme mesh/force 1.042 Step Time 9760000 19520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48296e+03 2.45088e+04 1.81080e+04 1.93670e+02 3.45916e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58680e+04 -1.97397e+03 -2.59125e+05 6.48112e+02 -1.43830e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53109e+04 -8.85194e+04 2.82918e+05 2.96056e+02 -2.56676e+02 Constr. rmsd 2.86526e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9760999 vol min/aver 0.311! load imb.: force 10.5% pme mesh/force 1.083 Step Time 9761000 19522.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68648e+03 2.45662e+04 1.80763e+04 1.44785e+02 3.42642e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57695e+04 -1.68835e+03 -2.59857e+05 6.30099e+02 -1.44246e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52007e+04 -8.90450e+04 2.82949e+05 2.95466e+02 2.79905e+02 Constr. rmsd 2.88363e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9761999 vol min/aver 0.320! load imb.: force 8.1% pme mesh/force 1.092 Step Time 9762000 19524.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50295e+03 2.43001e+04 1.79174e+04 2.11008e+02 3.53217e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58519e+04 -2.15945e+03 -2.58533e+05 6.14777e+02 -1.43762e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59167e+04 -8.78455e+04 2.83071e+05 2.99298e+02 8.75393e+02 Constr. rmsd 2.96577e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9762999 vol min/aver 0.321! load imb.: force 10.6% pme mesh/force 1.081 Step Time 9763000 19526.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56378e+03 2.42313e+04 1.78879e+04 1.85665e+02 3.56712e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60419e+04 -2.77413e+03 -2.58814e+05 6.51887e+02 -1.44459e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51131e+04 -8.93457e+04 2.83139e+05 2.94997e+02 1.81477e+02 Constr. rmsd 2.88238e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9763999 vol min/aver 0.313! load imb.: force 13.0% pme mesh/force 1.111 Step Time 9764000 19528.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43730e+03 2.43534e+04 1.79135e+04 1.51504e+02 3.35893e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58819e+04 -2.65636e+03 -2.58601e+05 6.17716e+02 -1.44543e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53324e+04 -8.92108e+04 2.83142e+05 2.96171e+02 -2.72513e+02 Constr. rmsd 2.90981e-06 DD step 9764999 vol min/aver 0.308 load imb.: force 22.4% pme mesh/force 1.060 Step Time 9765000 19530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67568e+03 2.43848e+04 1.79947e+04 1.69337e+02 3.49585e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61298e+04 -1.79725e+03 -2.59073e+05 6.04102e+02 -1.43416e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59637e+04 -8.74526e+04 2.83059e+05 2.99550e+02 3.62954e+01 Constr. rmsd 3.07602e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9765999 vol min/aver 0.305! load imb.: force 11.1% pme mesh/force 1.118 Step Time 9766000 19532.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32760e+03 2.43156e+04 1.80890e+04 2.47228e+02 3.35630e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59558e+04 -2.05687e+03 -2.59257e+05 5.98079e+02 -1.44425e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53354e+04 -8.90892e+04 2.83162e+05 2.96187e+02 2.83055e+02 Constr. rmsd 3.12959e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9766999 vol min/aver 0.301! load imb.: force 9.3% pme mesh/force 1.117 Step Time 9767000 19534.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45329e+03 2.46398e+04 1.79784e+04 1.92188e+02 3.45995e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59179e+04 -2.34415e+03 -2.59111e+05 6.07567e+02 -1.44206e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55788e+04 -8.86277e+04 2.83388e+05 2.97490e+02 6.30046e+02 Constr. rmsd 3.10323e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9767999 vol min/aver 0.300! load imb.: force 11.6% pme mesh/force 1.106 Step Time 9768000 19536.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56832e+03 2.44050e+04 1.79260e+04 1.59814e+02 3.44935e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59787e+04 -2.05650e+03 -2.59252e+05 6.48830e+02 -1.44172e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48562e+04 -8.93159e+04 2.83296e+05 2.93622e+02 -2.31844e+01 Constr. rmsd 3.07189e-06 DD step 9768999 vol min/aver 0.289 load imb.: force 11.5% pme mesh/force 1.106 Step Time 9769000 19538.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62718e+03 2.45050e+04 1.79923e+04 1.93120e+02 3.43116e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61462e+04 -3.22872e+03 -2.57790e+05 6.00210e+02 -1.43524e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55511e+04 -8.79725e+04 2.83436e+05 2.97341e+02 -2.90839e+01 Constr. rmsd 3.03806e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 9769999 vol min/aver 0.298! load imb.: force 11.2% pme mesh/force 1.098 Step Time 9770000 19540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43781e+03 2.42961e+04 1.81007e+04 1.96327e+02 3.46457e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58444e+04 -2.74044e+03 -2.58147e+05 6.22354e+02 -1.43925e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61328e+04 -8.77926e+04 2.83391e+05 3.00455e+02 2.74961e+02 Constr. rmsd 3.00008e-06 DD step 9770999 vol min/aver 0.298 load imb.: force 11.0% pme mesh/force 1.098 Step Time 9771000 19542.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56015e+03 2.40597e+04 1.79211e+04 2.30942e+02 3.48266e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57328e+04 -2.46362e+03 -2.58874e+05 5.84194e+02 -1.44766e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56832e+04 -8.90832e+04 2.83382e+05 2.98048e+02 4.09692e+02 Constr. rmsd 3.00248e-06 DD step 9771999 vol min/aver 0.308 load imb.: force 8.7% pme mesh/force 1.093 Step Time 9772000 19544.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60877e+03 2.43870e+04 1.79167e+04 2.20832e+02 3.31699e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55938e+04 -1.89008e+03 -2.59724e+05 5.99341e+02 -1.44971e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61596e+04 -8.88115e+04 2.83365e+05 3.00598e+02 -2.46037e+01 Constr. rmsd 2.90841e-06 DD step 9772999 vol min/aver 0.316 load imb.: force 9.8% pme mesh/force 1.139 Step Time 9773000 19546.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57374e+03 2.45133e+04 1.77248e+04 1.74699e+02 3.40622e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59463e+04 -2.32337e+03 -2.58727e+05 6.44308e+02 -1.44067e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44800e+04 -8.95869e+04 2.83340e+05 2.91608e+02 -7.58094e+01 Constr. rmsd 2.92928e-06 DD step 9773999 vol min/aver 0.297 load imb.: force 11.0% pme mesh/force 1.105 Step Time 9774000 19548.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34338e+03 2.44199e+04 1.78431e+04 1.69266e+02 3.33305e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57434e+04 -1.48243e+03 -2.59849e+05 6.38418e+02 -1.44841e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52620e+04 -8.95792e+04 2.83354e+05 2.95794e+02 6.08807e+01 Constr. rmsd 2.93530e-06 DD step 9774999 vol min/aver 0.300 load imb.: force 10.2% pme mesh/force 1.113 Step Time 9775000 19550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46728e+03 2.44828e+04 1.79483e+04 1.93433e+02 3.39438e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57942e+04 -2.48736e+03 -2.59574e+05 6.32433e+02 -1.45149e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50140e+04 -9.01348e+04 2.83442e+05 2.94467e+02 -8.02773e+00 Constr. rmsd 2.98462e-06 DD step 9775999 vol min/aver 0.322 load imb.: force 11.6% pme mesh/force 1.096 Step Time 9776000 19552.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53820e+03 2.46726e+04 1.76758e+04 2.01398e+02 3.33650e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59033e+04 -2.45343e+03 -2.59409e+05 6.16781e+02 -1.44918e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47965e+04 -9.01214e+04 2.83452e+05 2.93302e+02 -4.62303e+02 Constr. rmsd 3.05144e-06 DD step 9776999 vol min/aver 0.324 load imb.: force 9.0% pme mesh/force 1.115 Step Time 9777000 19554.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66714e+03 2.44212e+04 1.79060e+04 1.70786e+02 3.33689e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60235e+04 -2.78638e+03 -2.58539e+05 5.94693e+02 -1.44205e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47926e+04 -8.94126e+04 2.83423e+05 2.93282e+02 -3.78011e+02 Constr. rmsd 2.95100e-06 DD step 9777999 vol min/aver 0.320 load imb.: force 9.5% pme mesh/force 1.118 Step Time 9778000 19556.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44098e+03 2.44567e+04 1.77351e+04 2.05645e+02 3.30445e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57751e+04 -2.49304e+03 -2.58518e+05 6.06627e+02 -1.44486e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53293e+04 -8.91567e+04 2.83338e+05 2.96154e+02 -4.29024e+02 Constr. rmsd 2.97181e-06 DD step 9778999 vol min/aver 0.308 load imb.: force 13.2% pme mesh/force 1.088 Step Time 9779000 19558.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46672e+03 2.43944e+04 1.80699e+04 2.07475e+02 3.49534e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60359e+04 -2.59665e+03 -2.58251e+05 6.08841e+02 -1.43569e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52500e+04 -8.83195e+04 2.83621e+05 2.95730e+02 2.42901e+02 Constr. rmsd 3.05950e-06 DD step 9779999 vol min/aver 0.301 load imb.: force 9.1% pme mesh/force 1.126 Step Time 9780000 19560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58751e+03 2.42001e+04 1.78690e+04 1.63871e+02 3.36056e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59412e+04 -2.04098e+03 -2.59432e+05 6.34174e+02 -1.44716e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55736e+04 -8.91428e+04 2.83601e+05 2.97462e+02 -7.44714e+01 Constr. rmsd 3.06957e-06 DD step 9780999 vol min/aver 0.306 load imb.: force 8.7% pme mesh/force 1.069 Step Time 9781000 19562.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55132e+03 2.39154e+04 1.81065e+04 1.58800e+02 3.57513e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59936e+04 -3.06080e+03 -2.58901e+05 6.35619e+02 -1.45026e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52575e+04 -8.97682e+04 2.83756e+05 2.95770e+02 -3.40536e+02 Constr. rmsd 3.00029e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9781999 vol min/aver 0.314! load imb.: force 12.7% pme mesh/force 1.065 Step Time 9782000 19564.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47263e+03 2.45267e+04 1.78878e+04 1.66359e+02 3.41629e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58320e+04 -2.45934e+03 -2.58769e+05 6.10538e+02 -1.44316e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52143e+04 -8.91018e+04 2.83781e+05 2.95538e+02 8.59682e+01 Constr. rmsd 2.97859e-06 DD step 9782999 vol min/aver 0.310 load imb.: force 8.8% pme mesh/force 1.113 Step Time 9783000 19566.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42480e+03 2.43177e+04 1.78689e+04 2.36544e+02 3.45942e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59734e+04 -2.01805e+03 -2.59799e+05 6.22405e+02 -1.44913e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55693e+04 -8.93441e+04 2.83792e+05 2.97439e+02 7.35712e+02 Constr. rmsd 3.02452e-06 DD step 9783999 vol min/aver 0.315 load imb.: force 10.0% pme mesh/force 1.112 Step Time 9784000 19568.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66687e+03 2.41646e+04 1.79612e+04 1.65676e+02 3.42944e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58370e+04 -2.74919e+03 -2.58913e+05 5.96815e+02 -1.44841e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55508e+04 -8.92902e+04 2.84051e+05 2.97340e+02 2.40937e+02 Constr. rmsd 3.01362e-06 DD step 9784999 vol min/aver 0.311 load imb.: force 9.9% pme mesh/force 1.096 Step Time 9785000 19570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37227e+03 2.38774e+04 1.78381e+04 1.68370e+02 3.36733e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56857e+04 -2.27922e+03 -2.59592e+05 5.83333e+02 -1.45979e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55819e+04 -9.03968e+04 2.83974e+05 2.97506e+02 4.87824e+01 Constr. rmsd 3.05163e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9785999 vol min/aver 0.312! load imb.: force 8.5% pme mesh/force 1.092 Step Time 9786000 19572.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50086e+03 2.40107e+04 1.78505e+04 1.76916e+02 3.49618e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58818e+04 -1.94596e+03 -2.59605e+05 6.21723e+02 -1.45012e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50671e+04 -8.99450e+04 2.83932e+05 2.94751e+02 2.74606e+02 Constr. rmsd 2.98632e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9786999 vol min/aver 0.343! load imb.: force 10.2% pme mesh/force 1.108 Step Time 9787000 19574.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59471e+03 2.42415e+04 1.78333e+04 1.70132e+02 3.41013e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58898e+04 -2.50150e+03 -2.59656e+05 6.24610e+02 -1.45393e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52568e+04 -9.01363e+04 2.84008e+05 2.95766e+02 -2.69284e+01 Constr. rmsd 2.87336e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9787999 vol min/aver 0.315! load imb.: force 9.0% pme mesh/force 1.078 Step Time 9788000 19576.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62903e+03 2.39717e+04 1.80725e+04 1.81539e+02 3.43348e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57816e+04 -3.10578e+03 -2.57901e+05 6.01900e+02 -1.44335e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48359e+04 -8.94990e+04 2.83920e+05 2.93513e+02 -5.07512e+02 Constr. rmsd 2.99886e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9788999 vol min/aver 0.341! load imb.: force 10.1% pme mesh/force 1.105 Step Time 9789000 19578.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57194e+03 2.39677e+04 1.78623e+04 1.34203e+02 3.47833e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59273e+04 -2.57372e+03 -2.58813e+05 5.92378e+02 -1.44852e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53443e+04 -8.95081e+04 2.83984e+05 2.96234e+02 1.12066e+02 Constr. rmsd 3.00569e-06 DD step 9789999 vol min/aver 0.317 load imb.: force 10.4% pme mesh/force 1.092 Step Time 9790000 19580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38595e+03 2.46252e+04 1.77781e+04 1.77903e+02 3.39083e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57356e+04 -2.53541e+03 -2.58068e+05 6.33219e+02 -1.43876e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54303e+04 -8.84459e+04 2.84042e+05 2.96695e+02 1.67439e+02 Constr. rmsd 2.89760e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9790999 vol min/aver 0.334! load imb.: force 11.8% pme mesh/force 1.137 Step Time 9791000 19582.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44608e+03 2.44009e+04 1.79806e+04 1.63642e+02 3.37342e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57853e+04 -2.39417e+03 -2.58799e+05 6.07823e+02 -1.44435e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54227e+04 -8.90124e+04 2.84085e+05 2.96654e+02 5.60738e+02 Constr. rmsd 2.99722e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 9791999 vol min/aver 0.319! load imb.: force 8.9% pme mesh/force 1.082 Step Time 9792000 19584.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50036e+03 2.45414e+04 1.80234e+04 1.84379e+02 3.52400e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59711e+04 -3.40869e+03 -2.57755e+05 5.85996e+02 -1.43833e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54458e+04 -8.83868e+04 2.84255e+05 2.96778e+02 -1.43050e+02 Constr. rmsd 2.90478e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9792999 vol min/aver 0.303! load imb.: force 9.0% pme mesh/force 1.082 Step Time 9793000 19586.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55764e+03 2.46226e+04 1.78814e+04 1.83700e+02 3.47051e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61283e+04 -2.68323e+03 -2.58783e+05 5.84502e+02 -1.44038e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53156e+04 -8.87224e+04 2.84222e+05 2.96081e+02 -3.38974e+01 Constr. rmsd 2.98372e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9793999 vol min/aver 0.291! load imb.: force 14.8% pme mesh/force 1.077 Step Time 9794000 19588.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37372e+03 2.43378e+04 1.77678e+04 1.80117e+02 3.41584e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57972e+04 -2.09854e+03 -2.59387e+05 6.72944e+02 -1.44940e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54205e+04 -8.95200e+04 2.84229e+05 2.96642e+02 -1.67703e+02 Constr. rmsd 3.02764e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9794999 vol min/aver 0.308! load imb.: force 10.7% pme mesh/force 1.092 Step Time 9795000 19590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51652e+03 2.44591e+04 1.79033e+04 1.76567e+02 3.51114e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58864e+04 -2.62520e+03 -2.58727e+05 6.31289e+02 -1.44268e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49669e+04 -8.93013e+04 2.84401e+05 2.94214e+02 5.27153e+02 Constr. rmsd 3.08566e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9795999 vol min/aver 0.306! load imb.: force 10.5% pme mesh/force 1.116 Step Time 9796000 19592.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42570e+03 2.42547e+04 1.78654e+04 1.87585e+02 3.43626e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58508e+04 -1.80011e+03 -2.59899e+05 6.10871e+02 -1.45068e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53198e+04 -8.97483e+04 2.84371e+05 2.96103e+02 1.10000e+02 Constr. rmsd 2.99402e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9796999 vol min/aver 0.305! load imb.: force 12.1% pme mesh/force 1.077 Step Time 9797000 19594.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49196e+03 2.41876e+04 1.76178e+04 1.48023e+02 3.48657e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61262e+04 -2.10605e+03 -2.59289e+05 6.12949e+02 -1.44724e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52629e+04 -8.94611e+04 2.84416e+05 2.95799e+02 3.08727e+02 Constr. rmsd 2.98835e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9797999 vol min/aver 0.291! load imb.: force 9.9% pme mesh/force 1.076 Step Time 9798000 19596.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50344e+03 2.45142e+04 1.80116e+04 2.07660e+02 3.35215e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57628e+04 -3.17856e+03 -2.58204e+05 5.70210e+02 -1.44460e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49050e+04 -8.95552e+04 2.84477e+05 2.93883e+02 -1.80871e+02 Constr. rmsd 2.90527e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9798999 vol min/aver 0.308! load imb.: force 10.8% pme mesh/force 1.090 Step Time 9799000 19598.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55206e+03 2.43024e+04 1.78718e+04 1.44417e+02 3.47930e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56934e+04 -2.30142e+03 -2.59523e+05 6.00597e+02 -1.45180e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58711e+04 -8.93091e+04 2.84764e+05 2.99054e+02 1.25317e+02 Constr. rmsd 3.02685e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9799999 vol min/aver 0.307! load imb.: force 9.5% pme mesh/force 1.088 Step Time 9800000 19600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44409e+03 2.45161e+04 1.77444e+04 1.65426e+02 3.35760e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55191e+04 -2.83356e+03 -2.58465e+05 5.90337e+02 -1.44962e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56069e+04 -8.93546e+04 2.84712e+05 2.97640e+02 -1.12760e+02 Constr. rmsd 3.08485e-06 DD step 9800999 vol min/aver 0.330 load imb.: force 12.7% pme mesh/force 1.047 Step Time 9801000 19602.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44878e+03 2.47230e+04 1.78658e+04 1.50450e+02 3.36003e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57871e+04 -1.93230e+03 -2.59872e+05 6.18154e+02 -1.44851e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51826e+04 -8.96687e+04 2.84859e+05 2.95369e+02 -1.94539e+01 Constr. rmsd 2.98227e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9801999 vol min/aver 0.331! load imb.: force 11.9% pme mesh/force 1.111 Step Time 9802000 19604.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56846e+03 2.43056e+04 1.78293e+04 1.87123e+02 3.37883e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59387e+04 -2.47273e+03 -2.59590e+05 6.09286e+02 -1.45246e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50381e+04 -9.02074e+04 2.84752e+05 2.94596e+02 -1.72040e+02 Constr. rmsd 3.09079e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 9802999 vol min/aver 0.332! load imb.: force 10.4% pme mesh/force 1.101 Step Time 9803000 19606.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59826e+03 2.45101e+04 1.78577e+04 1.55776e+02 3.37111e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58167e+04 -2.23517e+03 -2.59409e+05 6.34767e+02 -1.44700e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46584e+04 -9.00416e+04 2.84751e+05 2.92563e+02 -3.62177e+02 Constr. rmsd 2.92149e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9803999 vol min/aver 0.329! load imb.: force 9.6% pme mesh/force 1.100 Step Time 9804000 19608.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43804e+03 2.44379e+04 1.77986e+04 1.94222e+02 3.41883e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60668e+04 -2.45466e+03 -2.59872e+05 5.96822e+02 -1.45376e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43263e+04 -9.10494e+04 2.84812e+05 2.90786e+02 -2.34892e+02 Constr. rmsd 3.09449e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9804999 vol min/aver 0.332! load imb.: force 9.6% pme mesh/force 1.085 Step Time 9805000 19610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37210e+03 2.42476e+04 1.77165e+04 1.71645e+02 3.35966e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60260e+04 -2.40670e+03 -2.59380e+05 5.94341e+02 -1.45299e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45946e+04 -9.07043e+04 2.84774e+05 2.92222e+02 1.89169e+02 Constr. rmsd 2.96612e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9805999 vol min/aver 0.293! load imb.: force 9.8% pme mesh/force 1.063 Step Time 9806000 19612.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44603e+03 2.43277e+04 1.77514e+04 2.09436e+02 3.42941e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59927e+04 -1.24139e+03 -2.61499e+05 6.14532e+02 -1.45969e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54007e+04 -9.05681e+04 2.84793e+05 2.96537e+02 3.31842e+02 Constr. rmsd 2.92084e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9806999 vol min/aver 0.312! load imb.: force 31.4% pme mesh/force 1.005 Step Time 9807000 19614.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51322e+03 2.44201e+04 1.77820e+04 1.65914e+02 3.38331e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60519e+04 -2.48494e+03 -2.59345e+05 6.17207e+02 -1.44897e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42562e+04 -9.06404e+04 2.84709e+05 2.90410e+02 -2.65303e+02 Constr. rmsd 2.92387e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9807999 vol min/aver 0.315! load imb.: force 8.0% pme mesh/force 1.120 Step Time 9808000 19616.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54698e+03 2.45475e+04 1.78101e+04 1.79673e+02 3.34583e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59145e+04 -1.89046e+03 -2.59968e+05 6.31545e+02 -1.44882e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.65566e+04 -8.83258e+04 2.84836e+05 3.02723e+02 3.11933e+02 Constr. rmsd 3.06746e-06 DD step 9808999 vol min/aver 0.301 load imb.: force 11.6% pme mesh/force 1.103 Step Time 9809000 19618.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67124e+03 2.46406e+04 1.79504e+04 2.04460e+02 3.35268e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59164e+04 -2.10584e+03 -2.58899e+05 5.99221e+02 -1.43670e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58970e+04 -8.77730e+04 2.84851e+05 2.99193e+02 4.91645e+02 Constr. rmsd 3.06554e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9809999 vol min/aver 0.305! load imb.: force 9.5% pme mesh/force 1.110 Step Time 9810000 19620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56094e+03 2.45578e+04 1.83044e+04 1.91418e+02 3.51644e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59885e+04 -2.67431e+03 -2.58061e+05 5.92067e+02 -1.43024e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50883e+04 -8.79358e+04 2.84917e+05 2.94864e+02 1.48605e+01 Constr. rmsd 3.05714e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9810999 vol min/aver 0.305! load imb.: force 9.3% pme mesh/force 1.170 Step Time 9811000 19622.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60798e+03 2.42270e+04 1.78258e+04 2.06648e+02 3.45595e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59036e+04 -1.85886e+03 -2.59582e+05 5.93520e+02 -1.44620e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62077e+04 -8.84123e+04 2.84876e+05 3.00856e+02 -2.71167e+02 Constr. rmsd 2.98874e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9811999 vol min/aver 0.318! load imb.: force 11.3% pme mesh/force 1.068 Step Time 9812000 19624.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51545e+03 2.45159e+04 1.78163e+04 1.67663e+02 3.44731e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56355e+04 -3.10885e+03 -2.58095e+05 5.80250e+02 -1.44526e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47970e+04 -8.97286e+04 2.84949e+05 2.93305e+02 -2.52677e+02 Constr. rmsd 3.08970e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9812999 vol min/aver 0.324! load imb.: force 9.3% pme mesh/force 1.155 Step Time 9813000 19626.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45291e+03 2.43499e+04 1.78252e+04 1.70575e+02 3.34619e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56418e+04 -2.62170e+03 -2.58810e+05 6.21174e+02 -1.45024e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56267e+04 -8.93970e+04 2.84916e+05 2.97746e+02 -1.39892e+02 Constr. rmsd 3.07919e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9813999 vol min/aver 0.329! load imb.: force 12.3% pme mesh/force 1.118 Step Time 9814000 19628.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43228e+03 2.42550e+04 1.78438e+04 1.91388e+02 3.33667e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58152e+04 -2.14469e+03 -2.59577e+05 5.96642e+02 -1.45250e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52418e+04 -9.00085e+04 2.84897e+05 2.95686e+02 2.41794e+02 Constr. rmsd 3.12607e-06 DD step 9814999 vol min/aver 0.333 load imb.: force 23.6% pme mesh/force 1.039 Step Time 9815000 19630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46826e+03 2.44700e+04 1.77921e+04 1.74821e+02 3.34009e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57699e+04 -1.21023e+03 -2.60206e+05 5.82205e+02 -1.44819e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55053e+04 -8.93137e+04 2.84779e+05 2.97097e+02 -6.42786e+01 Constr. rmsd 3.01633e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9815999 vol min/aver 0.337! load imb.: force 13.4% pme mesh/force 1.112 Step Time 9816000 19632.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39623e+03 2.43607e+04 1.79922e+04 1.98466e+02 3.31709e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57622e+04 -2.10024e+03 -2.59121e+05 6.09662e+02 -1.44585e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50366e+04 -8.95479e+04 2.85037e+05 2.94588e+02 -1.45221e+02 Constr. rmsd 2.94205e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9816999 vol min/aver 0.334! load imb.: force 8.7% pme mesh/force 1.139 Step Time 9817000 19634.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43122e+03 2.42166e+04 1.78123e+04 1.78801e+02 3.45659e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57358e+04 -2.22515e+03 -2.59048e+05 6.23786e+02 -1.44818e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50599e+04 -8.97578e+04 2.84982e+05 2.94712e+02 -1.46337e+02 Constr. rmsd 2.88950e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9817999 vol min/aver 0.326! load imb.: force 15.1% pme mesh/force 1.062 Step Time 9818000 19636.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48932e+03 2.42788e+04 1.78619e+04 1.91710e+02 3.36262e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58920e+04 -2.20405e+03 -2.59084e+05 6.11711e+02 -1.44600e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48360e+04 -8.97642e+04 2.85078e+05 2.93514e+02 -2.09136e+02 Constr. rmsd 3.00646e-06 DD step 9818999 vol min/aver 0.309 load imb.: force 11.7% pme mesh/force 1.186 Step Time 9819000 19638.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33827e+03 2.42271e+04 1.78914e+04 1.97003e+02 3.37527e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62619e+04 -2.10959e+03 -2.59577e+05 5.85206e+02 -1.44811e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45900e+04 -9.02207e+04 2.85096e+05 2.92197e+02 -2.81478e+02 Constr. rmsd 2.98381e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9819999 vol min/aver 0.317! load imb.: force 10.4% pme mesh/force 1.110 Step Time 9820000 19640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55554e+03 2.45483e+04 1.78206e+04 2.02181e+02 3.40638e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58037e+04 -2.23792e+03 -2.58935e+05 6.44228e+02 -1.44192e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50784e+04 -8.91140e+04 2.85276e+05 2.94811e+02 -4.14937e+02 Constr. rmsd 3.05847e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9820999 vol min/aver 0.304! load imb.: force 11.0% pme mesh/force 1.115 Step Time 9821000 19642.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62669e+03 2.46323e+04 1.80027e+04 1.95581e+02 3.41083e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58879e+04 -2.77505e+03 -2.58262e+05 5.90785e+02 -1.43690e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63044e+04 -8.73855e+04 2.85344e+05 3.01373e+02 -1.13407e+02 Constr. rmsd 3.02838e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9821999 vol min/aver 0.319! load imb.: force 12.0% pme mesh/force 1.121 Step Time 9822000 19644.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44494e+03 2.42105e+04 1.79696e+04 2.36514e+02 3.61553e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60666e+04 -2.94371e+03 -2.58002e+05 6.32904e+02 -1.43769e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56593e+04 -8.81095e+04 2.85548e+05 2.97921e+02 4.92201e+02 Constr. rmsd 3.16640e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9822999 vol min/aver 0.342! load imb.: force 12.4% pme mesh/force 1.111 Step Time 9823000 19646.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48499e+03 2.44123e+04 1.78396e+04 1.72001e+02 3.41104e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61632e+04 -2.58334e+03 -2.58848e+05 6.19687e+02 -1.44328e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64020e+04 -8.79262e+04 2.85329e+05 3.01896e+02 2.28456e+02 Constr. rmsd 3.13417e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9823999 vol min/aver 0.334! load imb.: force 7.9% pme mesh/force 1.147 Step Time 9824000 19648.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41653e+03 2.45451e+04 1.76739e+04 1.55401e+02 3.40170e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59524e+04 -2.22254e+03 -2.58920e+05 6.87175e+02 -1.44311e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53568e+04 -8.89539e+04 2.85321e+05 2.96302e+02 -6.33793e+01 Constr. rmsd 2.88180e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9824999 vol min/aver 0.315! load imb.: force 11.3% pme mesh/force 1.121 Step Time 9825000 19650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71244e+03 2.42980e+04 1.78803e+04 1.60023e+02 3.35618e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58867e+04 -2.81746e+03 -2.58381e+05 6.22304e+02 -1.44282e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56407e+04 -8.86415e+04 2.85360e+05 2.97821e+02 -2.50843e+02 Constr. rmsd 2.97971e-06 DD step 9825999 vol min/aver 0.337 load imb.: force 7.9% pme mesh/force 1.169 Step Time 9826000 19652.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47133e+03 2.44542e+04 1.78102e+04 2.09190e+02 3.38721e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57714e+04 -2.71909e+03 -2.58773e+05 6.57712e+02 -1.44730e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57476e+04 -8.89829e+04 2.85393e+05 2.98393e+02 -3.73303e+02 Constr. rmsd 2.98447e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9826999 vol min/aver 0.316! load imb.: force 12.3% pme mesh/force 1.122 Step Time 9827000 19654.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51107e+03 2.42171e+04 1.79368e+04 1.86600e+02 3.39867e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57799e+04 -2.28859e+03 -2.58912e+05 6.11045e+02 -1.44559e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56653e+04 -8.88937e+04 2.85356e+05 2.97953e+02 -1.56299e+02 Constr. rmsd 2.90732e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9827999 vol min/aver 0.292! load imb.: force 8.6% pme mesh/force 1.095 Step Time 9828000 19656.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55752e+03 2.45324e+04 1.76940e+04 1.65535e+02 3.46738e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59473e+04 -2.45717e+03 -2.58594e+05 6.39887e+02 -1.44047e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49443e+04 -8.91026e+04 2.85636e+05 2.94094e+02 1.00993e+01 Constr. rmsd 2.90586e-06 DD step 9828999 vol min/aver 0.293 load imb.: force 8.9% pme mesh/force 1.081 Step Time 9829000 19658.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50990e+03 2.44208e+04 1.77780e+04 1.70322e+02 3.28501e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58438e+04 -2.89546e+03 -2.58379e+05 6.35635e+02 -1.44631e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60899e+04 -8.85415e+04 2.85666e+05 3.00226e+02 -3.84288e+02 Constr. rmsd 3.04215e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 9829999 vol min/aver 0.271! load imb.: force 12.6% pme mesh/force 1.103 Step Time 9830000 19660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58380e+03 2.44407e+04 1.77987e+04 1.69841e+02 3.40483e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58131e+04 -2.73858e+03 -2.58627e+05 6.04222e+02 -1.44551e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52021e+04 -8.93486e+04 2.85505e+05 2.95473e+02 -1.77299e+02 Constr. rmsd 3.04391e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9830999 vol min/aver 0.293! load imb.: force 11.4% pme mesh/force 1.063 Step Time 9831000 19662.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48869e+03 2.39687e+04 1.77847e+04 1.83452e+02 3.39215e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56796e+04 -2.53703e+03 -2.58618e+05 6.25364e+02 -1.45033e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53768e+04 -8.96559e+04 2.85582e+05 2.96409e+02 -3.25220e+02 Constr. rmsd 3.05986e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9831999 vol min/aver 0.304! load imb.: force 8.1% pme mesh/force 1.130 Step Time 9832000 19664.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51446e+03 2.45081e+04 1.76159e+04 1.87722e+02 3.31754e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55770e+04 -2.36555e+03 -2.58195e+05 5.92370e+02 -1.44247e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52473e+04 -8.89997e+04 2.85523e+05 2.95715e+02 -1.76044e+02 Constr. rmsd 3.01071e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9832999 vol min/aver 0.308! load imb.: force 12.0% pme mesh/force 1.118 Step Time 9833000 19666.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40879e+03 2.43850e+04 1.78360e+04 1.79048e+02 3.31902e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55530e+04 -2.26749e+03 -2.58290e+05 6.45974e+02 -1.44231e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52548e+04 -8.89762e+04 2.85610e+05 2.95755e+02 -2.71875e+02 Constr. rmsd 3.16083e-06 DD step 9833999 vol min/aver 0.307 load imb.: force 7.6% pme mesh/force 1.116 Step Time 9834000 19668.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34676e+03 2.43889e+04 1.78983e+04 1.86561e+02 3.33042e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56259e+04 -2.44945e+03 -2.59152e+05 5.87225e+02 -1.45237e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51432e+04 -9.00939e+04 2.85601e+05 2.95158e+02 -1.53366e+02 Constr. rmsd 2.92815e-06 DD step 9834999 vol min/aver 0.302 load imb.: force 11.2% pme mesh/force 1.155 Step Time 9835000 19670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44931e+03 2.46863e+04 1.76428e+04 1.96441e+02 3.41445e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57450e+04 -2.86850e+03 -2.58230e+05 6.20943e+02 -1.44343e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51072e+04 -8.92357e+04 2.85728e+05 2.94965e+02 -1.25964e+02 Constr. rmsd 2.95946e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9835999 vol min/aver 0.311! load imb.: force 14.0% pme mesh/force 1.076 Step Time 9836000 19672.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49566e+03 2.43030e+04 1.76345e+04 1.75239e+02 3.43493e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57125e+04 -2.47630e+03 -2.58142e+05 5.95087e+02 -1.44267e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54174e+04 -8.88499e+04 2.85629e+05 2.96626e+02 3.61274e+02 Constr. rmsd 3.00935e-06 DD step 9836999 vol min/aver 0.293 load imb.: force 11.6% pme mesh/force 1.112 Step Time 9837000 19674.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42382e+03 2.42184e+04 1.78711e+04 1.74962e+02 3.42193e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56880e+04 -2.57111e+03 -2.58152e+05 5.86700e+02 -1.44338e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51993e+04 -8.91386e+04 2.85633e+05 2.95458e+02 -3.11905e+02 Constr. rmsd 3.15733e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9837999 vol min/aver 0.314! load imb.: force 14.6% pme mesh/force 1.048 Step Time 9838000 19676.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56104e+03 2.45129e+04 1.77846e+04 1.73948e+02 3.32212e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58733e+04 -2.59081e+03 -2.58322e+05 6.09815e+02 -1.44075e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48780e+04 -8.91969e+04 2.85621e+05 2.93739e+02 -5.53752e+02 Constr. rmsd 2.86751e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9838999 vol min/aver 0.294! load imb.: force 10.6% pme mesh/force 1.116 Step Time 9839000 19678.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50308e+03 2.44916e+04 1.79529e+04 1.69016e+02 3.39089e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55967e+04 -2.34020e+03 -2.58504e+05 5.90387e+02 -1.44149e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45189e+04 -8.96304e+04 2.85697e+05 2.91817e+02 3.29983e+02 Constr. rmsd 2.81795e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9839999 vol min/aver 0.303! load imb.: force 17.3% pme mesh/force 1.073 Step Time 9840000 19680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47414e+03 2.39300e+04 1.79735e+04 1.93202e+02 3.48734e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58173e+04 -2.42222e+03 -2.58839e+05 6.23083e+02 -1.44762e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56691e+04 -8.90933e+04 2.85897e+05 2.97973e+02 -1.00988e+01 Constr. rmsd 3.07098e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9840999 vol min/aver 0.314! load imb.: force 11.9% pme mesh/force 1.106 Step Time 9841000 19682.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49025e+03 2.43141e+04 1.78262e+04 1.78226e+02 3.42074e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57970e+04 -2.24629e+03 -2.59136e+05 6.01350e+02 -1.44755e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55819e+04 -8.91728e+04 2.85786e+05 2.97506e+02 2.22468e+02 Constr. rmsd 3.13180e-06 DD step 9841999 vol min/aver 0.316 load imb.: force 12.2% pme mesh/force 1.105 Step Time 9842000 19684.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48816e+03 2.46625e+04 1.79171e+04 2.11545e+02 3.48626e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61029e+04 -2.07048e+03 -2.58900e+05 6.33666e+02 -1.43468e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51743e+04 -8.82937e+04 2.85787e+05 2.95324e+02 4.18509e+02 Constr. rmsd 3.04268e-06 DD step 9842999 vol min/aver 0.328 load imb.: force 9.2% pme mesh/force 1.076 Step Time 9843000 19686.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45166e+03 2.44117e+04 1.78859e+04 1.84899e+02 3.35518e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60029e+04 -2.58336e+03 -2.58090e+05 6.03513e+02 -1.43778e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55005e+04 -8.82771e+04 2.85726e+05 2.97070e+02 -3.80990e+01 Constr. rmsd 3.05171e-06 DD step 9843999 vol min/aver 0.313 load imb.: force 10.0% pme mesh/force 1.108 Step Time 9844000 19688.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70332e+03 2.44380e+04 1.79879e+04 1.89988e+02 3.37010e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58097e+04 -1.86531e+03 -2.59209e+05 6.22305e+02 -1.43953e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56086e+04 -8.83448e+04 2.85920e+05 2.97649e+02 -2.65670e+02 Constr. rmsd 3.10335e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9844999 vol min/aver 0.304! load imb.: force 11.3% pme mesh/force 1.096 Step Time 9845000 19690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46103e+03 2.44677e+04 1.78759e+04 1.91353e+02 3.41209e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59258e+04 -1.88112e+03 -2.59090e+05 6.10784e+02 -1.44027e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54285e+04 -8.85985e+04 2.85804e+05 2.96685e+02 3.87498e+02 Constr. rmsd 3.07313e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9845999 vol min/aver 0.314! load imb.: force 7.8% pme mesh/force 1.134 Step Time 9846000 19692.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64430e+03 2.40710e+04 1.80343e+04 1.87337e+02 3.44416e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58159e+04 -1.93069e+03 -2.58924e+05 5.98332e+02 -1.44060e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53111e+04 -8.87487e+04 2.85927e+05 2.96057e+02 1.19754e+01 Constr. rmsd 3.14228e-06 DD step 9846999 vol min/aver 0.296 load imb.: force 10.2% pme mesh/force 1.103 Step Time 9847000 19694.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51388e+03 2.47734e+04 1.80556e+04 1.77227e+02 3.28508e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58666e+04 -2.44612e+03 -2.58314e+05 5.89574e+02 -1.43499e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52195e+04 -8.82790e+04 2.85971e+05 2.95567e+02 -3.25202e+02 Constr. rmsd 3.10265e-06 DD step 9847999 vol min/aver 0.310 load imb.: force 9.2% pme mesh/force 1.089 Step Time 9848000 19696.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52622e+03 2.41400e+04 1.77655e+04 1.93769e+02 3.37095e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54051e+04 -2.03657e+03 -2.59190e+05 6.03692e+02 -1.45221e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57989e+04 -8.94221e+04 2.86081e+05 2.98668e+02 -3.89801e+01 Constr. rmsd 3.11440e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9848999 vol min/aver 0.313! load imb.: force 12.2% pme mesh/force 1.111 Step Time 9849000 19698.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48263e+03 2.41742e+04 1.79497e+04 1.52205e+02 3.35257e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56875e+04 -2.38920e+03 -2.58489e+05 6.03145e+02 -1.44476e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47359e+04 -8.97405e+04 2.86152e+05 2.92978e+02 -2.91917e+02 Constr. rmsd 3.01231e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9849999 vol min/aver 0.306! load imb.: force 9.9% pme mesh/force 1.122 Step Time 9850000 19700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38277e+03 2.44406e+04 1.77992e+04 2.09736e+02 3.51183e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58198e+04 -2.23385e+03 -2.59071e+05 6.44142e+02 -1.44497e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55156e+04 -8.89815e+04 2.86301e+05 2.97152e+02 1.70142e+02 Constr. rmsd 3.01677e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9850999 vol min/aver 0.309! load imb.: force 10.0% pme mesh/force 1.135 Step Time 9851000 19702.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48554e+03 2.45742e+04 1.78240e+04 1.78300e+02 3.43969e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59581e+04 -2.69847e+03 -2.58666e+05 6.24059e+02 -1.44281e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55339e+04 -8.87467e+04 2.86319e+05 2.97249e+02 -1.17898e+02 Constr. rmsd 2.99265e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 9851999 vol min/aver 0.317! load imb.: force 11.6% pme mesh/force 1.077 Step Time 9852000 19704.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27453e+03 2.47359e+04 1.78709e+04 1.85671e+02 3.36768e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59062e+04 -2.27531e+03 -2.58829e+05 6.23943e+02 -1.44139e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56493e+04 -8.84901e+04 2.86546e+05 2.97867e+02 -1.74367e+02 Constr. rmsd 3.04946e-06 DD step 9852999 vol min/aver 0.302 load imb.: force 11.1% pme mesh/force 1.091 Step Time 9853000 19706.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63014e+03 2.46093e+04 1.79496e+04 1.90858e+02 3.34984e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60738e+04 -2.54977e+03 -2.59017e+05 5.92960e+02 -1.44170e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50888e+04 -8.90815e+04 2.86543e+05 2.94867e+02 -2.33714e+02 Constr. rmsd 3.04215e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9853999 vol min/aver 0.288! load imb.: force 11.0% pme mesh/force 1.090 Step Time 9854000 19708.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64292e+03 2.45422e+04 1.78249e+04 1.73288e+02 3.39222e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57769e+04 -2.73231e+03 -2.57412e+05 5.86820e+02 -1.43205e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56512e+04 -8.75538e+04 2.86536e+05 2.97877e+02 2.02533e+02 Constr. rmsd 2.93387e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9854999 vol min/aver 0.289! load imb.: force 10.2% pme mesh/force 1.125 Step Time 9855000 19710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60551e+03 2.48215e+04 1.79694e+04 1.84491e+02 3.35509e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57945e+04 -2.97124e+03 -2.57975e+05 6.27755e+02 -1.43588e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48646e+04 -8.87232e+04 2.86568e+05 2.93667e+02 -2.22630e+02 Constr. rmsd 2.93267e-06 DD step 9855999 vol min/aver 0.288 load imb.: force 10.5% pme mesh/force 1.067 Step Time 9856000 19712.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36528e+03 2.47088e+04 1.78862e+04 1.73766e+02 3.43876e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58852e+04 -3.02266e+03 -2.57392e+05 6.04410e+02 -1.43352e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50298e+04 -8.83226e+04 2.86576e+05 2.94551e+02 2.26422e+01 Constr. rmsd 2.95465e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9856999 vol min/aver 0.304! load imb.: force 8.6% pme mesh/force 1.069 Step Time 9857000 19714.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41240e+03 2.47852e+04 1.77879e+04 1.70219e+02 3.35614e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57900e+04 -2.15583e+03 -2.58577e+05 6.16469e+02 -1.43815e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59937e+04 -8.78211e+04 2.86646e+05 2.99710e+02 -2.49200e+02 Constr. rmsd 3.10458e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9857999 vol min/aver 0.312! load imb.: force 7.6% pme mesh/force 1.086 Step Time 9858000 19716.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39418e+03 2.45277e+04 1.78956e+04 1.98323e+02 3.42384e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57786e+04 -2.14384e+03 -2.58738e+05 6.34501e+02 -1.44029e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53085e+04 -8.87202e+04 2.86843e+05 2.96043e+02 5.54404e+02 Constr. rmsd 3.11193e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9858999 vol min/aver 0.307! load imb.: force 10.0% pme mesh/force 1.121 Step Time 9859000 19718.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55026e+03 2.46734e+04 1.78121e+04 1.89456e+02 3.26114e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58842e+04 -2.13839e+03 -2.59087e+05 6.32023e+02 -1.44222e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54862e+04 -8.87362e+04 2.86900e+05 2.96994e+02 1.07463e+02 Constr. rmsd 3.06351e-06 DD step 9859999 vol min/aver 0.310 load imb.: force 8.0% pme mesh/force 1.083 Step Time 9860000 19720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55004e+03 2.44438e+04 1.79972e+04 2.07344e+02 3.41125e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58168e+04 -3.13170e+03 -2.57891e+05 6.25036e+02 -1.43971e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49179e+04 -8.90530e+04 2.86745e+05 2.93952e+02 -4.52808e+02 Constr. rmsd 2.97480e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9860999 vol min/aver 0.309! load imb.: force 10.2% pme mesh/force 1.067 Step Time 9861000 19722.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60262e+03 2.46318e+04 1.76861e+04 1.96996e+02 3.35627e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58980e+04 -3.05452e+03 -2.58421e+05 6.12703e+02 -1.44491e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56763e+04 -8.88151e+04 2.86901e+05 2.98011e+02 -3.11967e+02 Constr. rmsd 2.85883e-06 DD step 9861999 vol min/aver 0.292 load imb.: force 12.2% pme mesh/force 1.105 Step Time 9862000 19724.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52776e+03 2.42202e+04 1.76101e+04 1.72473e+02 3.32689e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60959e+04 -2.18850e+03 -2.59442e+05 6.42915e+02 -1.45034e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57805e+04 -8.92534e+04 2.87040e+05 2.98569e+02 -2.30905e+02 Constr. rmsd 3.00178e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9862999 vol min/aver 0.289! load imb.: force 10.9% pme mesh/force 1.082 Step Time 9863000 19726.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46844e+03 2.42909e+04 1.76804e+04 1.81284e+02 3.39702e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59666e+04 -1.97208e+03 -2.59771e+05 5.98689e+02 -1.45159e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57871e+04 -8.93721e+04 2.87133e+05 2.98605e+02 5.84833e+02 Constr. rmsd 3.01608e-06 DD step 9863999 vol min/aver 0.315 load imb.: force 10.5% pme mesh/force 1.077 Step Time 9864000 19728.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64572e+03 2.45177e+04 1.78510e+04 1.81473e+02 3.47186e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58565e+04 -2.25548e+03 -2.59237e+05 6.43188e+02 -1.44325e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55757e+04 -8.87489e+04 2.87100e+05 2.97473e+02 3.36960e+02 Constr. rmsd 3.00637e-06 DD step 9864999 vol min/aver 0.306 load imb.: force 10.3% pme mesh/force 1.113 Step Time 9865000 19730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60452e+03 2.41772e+04 1.77371e+04 2.07584e+02 3.51630e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57761e+04 -2.01813e+03 -2.59490e+05 6.30237e+02 -1.44859e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55603e+04 -8.92986e+04 2.87102e+05 2.97391e+02 9.92835e+01 Constr. rmsd 2.96220e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9865999 vol min/aver 0.315! load imb.: force 10.3% pme mesh/force 1.158 Step Time 9866000 19732.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48942e+03 2.40215e+04 1.78347e+04 2.17270e+02 3.39286e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59342e+04 -2.36346e+03 -2.58380e+05 6.14678e+02 -1.44239e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55872e+04 -8.86517e+04 2.87081e+05 2.97534e+02 2.36940e+02 Constr. rmsd 3.25602e-06 DD step 9866999 vol min/aver 0.289 load imb.: force 8.9% pme mesh/force 1.123 Step Time 9867000 19734.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64792e+03 2.43437e+04 1.78981e+04 2.15636e+02 3.42051e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58579e+04 -2.06441e+03 -2.58928e+05 6.55339e+02 -1.43953e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59250e+04 -8.80279e+04 2.87037e+05 2.99343e+02 -1.83484e+02 Constr. rmsd 3.01178e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9867999 vol min/aver 0.305! load imb.: force 10.1% pme mesh/force 1.091 Step Time 9868000 19736.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53088e+03 2.41394e+04 1.79289e+04 1.76559e+02 3.52627e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59056e+04 -1.87348e+03 -2.59062e+05 5.57824e+02 -1.44170e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52039e+04 -8.89665e+04 2.87049e+05 2.95483e+02 5.31112e+02 Constr. rmsd 2.92092e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9868999 vol min/aver 0.320! load imb.: force 12.6% pme mesh/force 1.108 Step Time 9869000 19738.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55836e+03 2.43446e+04 1.80008e+04 1.57255e+02 3.41577e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56180e+04 -2.38355e+03 -2.58786e+05 5.82223e+02 -1.44492e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44322e+04 -9.00600e+04 2.87002e+05 2.91352e+02 -4.36562e+00 Constr. rmsd 2.87558e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9869999 vol min/aver 0.299! load imb.: force 11.4% pme mesh/force 1.074 Step Time 9870000 19740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48685e+03 2.46968e+04 1.80081e+04 1.94241e+02 3.41122e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57949e+04 -2.35927e+03 -2.58925e+05 6.02863e+02 -1.44090e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55776e+04 -8.85120e+04 2.87153e+05 2.97483e+02 4.10933e+01 Constr. rmsd 2.99296e-06 DD step 9870999 vol min/aver 0.311 load imb.: force 8.0% pme mesh/force 1.138 Step Time 9871000 19742.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43888e+03 2.42364e+04 1.78943e+04 2.04758e+02 3.42555e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55797e+04 -2.03039e+03 -2.58555e+05 6.47943e+02 -1.44158e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50308e+04 -8.91268e+04 2.87000e+05 2.94557e+02 1.16526e+02 Constr. rmsd 2.92390e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9871999 vol min/aver 0.320! load imb.: force 26.4% pme mesh/force 1.019 Step Time 9872000 19744.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39015e+03 2.46146e+04 1.78679e+04 1.68233e+02 3.38903e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55134e+04 -2.15579e+03 -2.58680e+05 6.13889e+02 -1.44279e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51710e+04 -8.91080e+04 2.87126e+05 2.95307e+02 1.51801e+02 Constr. rmsd 3.03060e-06 DD step 9872999 vol min/aver 0.295 load imb.: force 9.7% pme mesh/force 1.102 Step Time 9873000 19746.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44905e+03 2.43015e+04 1.80243e+04 2.06470e+02 3.35339e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56212e+04 -1.97951e+03 -2.58793e+05 6.06236e+02 -1.44210e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55633e+04 -8.86471e+04 2.87065e+05 2.97407e+02 2.73270e+02 Constr. rmsd 2.97900e-06 DD step 9873999 vol min/aver 0.299 load imb.: force 10.3% pme mesh/force 1.072 Step Time 9874000 19748.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58673e+03 2.43665e+04 1.78574e+04 1.63765e+02 3.36259e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55847e+04 -2.17644e+03 -2.58727e+05 6.61357e+02 -1.44320e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52209e+04 -8.90995e+04 2.87093e+05 2.95574e+02 -6.58644e+01 Constr. rmsd 2.96433e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9874999 vol min/aver 0.293! load imb.: force 9.4% pme mesh/force 1.093 Step Time 9875000 19750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50960e+03 2.45928e+04 1.79040e+04 1.61404e+02 3.31834e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53775e+04 -2.52669e+03 -2.58446e+05 6.11384e+02 -1.44498e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48955e+04 -8.96021e+04 2.87184e+05 2.93832e+02 6.35033e+01 Constr. rmsd 2.88928e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9875999 vol min/aver 0.279! load imb.: force 11.5% pme mesh/force 1.072 Step Time 9876000 19752.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49772e+03 2.40793e+04 1.76873e+04 1.96121e+02 3.34703e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55376e+04 -2.77030e+03 -2.58609e+05 5.95460e+02 -1.45439e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47832e+04 -9.06558e+04 2.87218e+05 2.93231e+02 -1.41553e+02 Constr. rmsd 2.92305e-06 DD step 9876999 vol min/aver 0.290 load imb.: force 8.5% pme mesh/force 1.113 Step Time 9877000 19754.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53263e+03 2.37101e+04 1.78461e+04 1.90591e+02 3.43688e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55797e+04 -1.73623e+03 -2.59751e+05 5.64982e+02 -1.45626e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53724e+04 -9.02537e+04 2.87163e+05 2.96385e+02 3.05099e+02 Constr. rmsd 3.09083e-06 DD step 9877999 vol min/aver 0.288 load imb.: force 9.6% pme mesh/force 1.104 Step Time 9878000 19756.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51271e+03 2.42729e+04 1.78045e+04 1.72730e+02 3.38204e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54152e+04 -1.76750e+03 -2.59354e+05 6.26710e+02 -1.44935e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47436e+04 -9.01912e+04 2.87338e+05 2.93019e+02 -4.14796e+02 Constr. rmsd 2.91065e-06 DD step 9878999 vol min/aver 0.279 load imb.: force 9.0% pme mesh/force 1.100 Step Time 9879000 19758.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48866e+03 2.43036e+04 1.79631e+04 1.78395e+02 3.50566e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54670e+04 -2.03851e+03 -2.59152e+05 5.97229e+02 -1.44687e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57399e+04 -8.89470e+04 2.87420e+05 2.98352e+02 -5.35664e+00 Constr. rmsd 3.08450e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9879999 vol min/aver 0.287! load imb.: force 10.1% pme mesh/force 1.111 Step Time 9880000 19760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42511e+03 2.39300e+04 1.80153e+04 2.06347e+02 3.37648e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55222e+04 -2.05815e+03 -2.58776e+05 5.99684e+02 -1.44759e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48314e+04 -8.99275e+04 2.87258e+05 2.93489e+02 -5.40627e+02 Constr. rmsd 3.00726e-06 DD step 9880999 vol min/aver 0.280 load imb.: force 10.8% pme mesh/force 1.094 Step Time 9881000 19762.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42383e+03 2.41595e+04 1.78295e+04 1.90508e+02 3.38487e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.52126e+04 -2.99274e+03 -2.57512e+05 6.01908e+02 -1.44702e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53152e+04 -8.93867e+04 2.87314e+05 2.96079e+02 -6.49626e+02 Constr. rmsd 2.87342e-06 DD step 9881999 vol min/aver 0.310 load imb.: force 9.5% pme mesh/force 1.101 Step Time 9882000 19764.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47155e+03 2.40323e+04 1.79905e+04 2.08633e+02 3.43862e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53854e+04 -2.88932e+03 -2.58039e+05 6.34422e+02 -1.44767e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52993e+04 -8.94674e+04 2.87457e+05 2.95994e+02 9.44919e+01 Constr. rmsd 2.93506e-06 DD step 9882999 vol min/aver 0.300 load imb.: force 10.5% pme mesh/force 1.091 Step Time 9883000 19766.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41115e+03 2.40937e+04 1.78970e+04 1.76623e+02 3.41908e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53738e+04 -2.64202e+03 -2.57995e+05 6.23794e+02 -1.44642e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52215e+04 -8.94203e+04 2.87462e+05 2.95577e+02 1.67701e+02 Constr. rmsd 3.10283e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9883999 vol min/aver 0.302! load imb.: force 11.2% pme mesh/force 1.102 Step Time 9884000 19768.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48911e+03 2.40001e+04 1.78823e+04 1.80343e+02 3.38370e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54365e+04 -2.61184e+03 -2.58396e+05 6.47332e+02 -1.44989e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54348e+04 -8.95537e+04 2.87539e+05 2.96719e+02 2.02990e+02 Constr. rmsd 2.92737e-06 DD step 9884999 vol min/aver 0.310 load imb.: force 8.1% pme mesh/force 1.078 Step Time 9885000 19770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56102e+03 2.42362e+04 1.79071e+04 1.76579e+02 3.38732e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54435e+04 -2.58101e+03 -2.58314e+05 6.40808e+02 -1.44542e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53329e+04 -8.92093e+04 2.87651e+05 2.96173e+02 -4.10795e+02 Constr. rmsd 3.01283e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9885999 vol min/aver 0.329! load imb.: force 9.7% pme mesh/force 1.111 Step Time 9886000 19772.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61774e+03 2.47565e+04 1.81137e+04 1.89253e+02 3.40755e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.51960e+04 -1.95104e+03 -2.58293e+05 5.47288e+02 -1.43416e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54925e+04 -8.79237e+04 2.87643e+05 2.97028e+02 -2.68716e+02 Constr. rmsd 3.00881e-06 DD step 9886999 vol min/aver 0.330 load imb.: force 10.8% pme mesh/force 1.124 Step Time 9887000 19774.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49354e+03 2.45613e+04 1.80701e+04 2.14191e+02 3.42126e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54413e+04 -2.21181e+03 -2.57834e+05 6.67843e+02 -1.43177e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48401e+04 -8.83365e+04 2.87591e+05 2.93536e+02 -9.66459e+01 Constr. rmsd 3.04144e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9887999 vol min/aver 0.287! load imb.: force 10.6% pme mesh/force 1.109 Step Time 9888000 19776.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51112e+03 2.43239e+04 1.80923e+04 1.80039e+02 3.41759e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.52954e+04 -2.03312e+03 -2.58946e+05 6.06851e+02 -1.44552e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62717e+04 -8.82803e+04 2.87459e+05 3.01199e+02 -1.63153e+02 Constr. rmsd 3.07595e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9888999 vol min/aver 0.297! load imb.: force 9.4% pme mesh/force 1.122 Step Time 9889000 19778.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48704e+03 2.42896e+04 1.79921e+04 1.95683e+02 3.44657e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53738e+04 -1.90452e+03 -2.58935e+05 6.23403e+02 -1.44431e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54959e+04 -8.89353e+04 2.87572e+05 2.97046e+02 2.25098e+02 Constr. rmsd 2.98682e-06 DD step 9889999 vol min/aver 0.298 load imb.: force 12.9% pme mesh/force 1.109 Step Time 9890000 19780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55223e+03 2.44221e+04 1.79914e+04 1.58378e+02 3.43083e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55381e+04 -1.93424e+03 -2.58670e+05 5.80411e+02 -1.43931e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53593e+04 -8.85716e+04 2.87849e+05 2.96315e+02 2.23608e+02 Constr. rmsd 3.18940e-06 DD step 9890999 vol min/aver 0.311 load imb.: force 8.8% pme mesh/force 1.067 Step Time 9891000 19782.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43507e+03 2.41083e+04 1.80520e+04 2.07886e+02 3.54948e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56492e+04 -2.20260e+03 -2.59418e+05 6.26999e+02 -1.44991e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47789e+04 -9.02123e+04 2.88017e+05 2.93208e+02 3.12830e+02 Constr. rmsd 3.01853e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 9891999 vol min/aver 0.311! load imb.: force 12.0% pme mesh/force 1.083 Step Time 9892000 19784.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44788e+03 2.37758e+04 1.79424e+04 2.16602e+02 3.38168e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53619e+04 -2.29125e+03 -2.59123e+05 5.63243e+02 -1.45725e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50397e+04 -9.06848e+04 2.87965e+05 2.94604e+02 -1.65838e+02 Constr. rmsd 3.05620e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9892999 vol min/aver 0.300! load imb.: force 9.7% pme mesh/force 1.082 Step Time 9893000 19786.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22923e+03 2.37383e+04 1.79337e+04 1.77485e+02 3.39444e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56609e+04 -2.34348e+03 -2.59787e+05 6.13351e+02 -1.46383e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50538e+04 -9.13290e+04 2.88044e+05 2.94680e+02 1.34959e+02 Constr. rmsd 2.90601e-06 DD step 9893999 vol min/aver 0.300 load imb.: force 9.6% pme mesh/force 1.076 Step Time 9894000 19788.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50451e+03 2.41213e+04 1.80314e+04 1.86193e+02 3.43565e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55538e+04 -2.45857e+03 -2.59502e+05 6.12072e+02 -1.45515e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49704e+04 -9.05448e+04 2.88133e+05 2.94233e+02 -1.19420e+02 Constr. rmsd 3.01874e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9894999 vol min/aver 0.313! load imb.: force 9.6% pme mesh/force 1.085 Step Time 9895000 19790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55504e+03 2.42979e+04 1.79517e+04 1.77667e+02 3.45095e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55544e+04 -2.36402e+03 -2.59103e+05 6.30027e+02 -1.44850e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46217e+04 -9.02281e+04 2.88047e+05 2.92366e+02 -1.67553e+02 Constr. rmsd 2.93629e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9895999 vol min/aver 0.311! load imb.: force 11.3% pme mesh/force 1.091 Step Time 9896000 19792.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65216e+03 2.44835e+04 1.80746e+04 1.55692e+02 3.42324e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57066e+04 -2.14645e+03 -2.58485e+05 5.84368e+02 -1.43552e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59392e+04 -8.76126e+04 2.87988e+05 2.99419e+02 3.94273e+02 Constr. rmsd 3.23574e-06 DD step 9896999 vol min/aver 0.296 load imb.: force 9.2% pme mesh/force 1.108 Step Time 9897000 19794.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55937e+03 2.48987e+04 1.79923e+04 1.92293e+02 3.46319e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57973e+04 -1.64243e+03 -2.58844e+05 6.33809e+02 -1.42950e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58967e+04 -8.70529e+04 2.88077e+05 2.99191e+02 7.06206e+01 Constr. rmsd 2.95714e-06 DD step 9897999 vol min/aver 0.289 load imb.: force 10.7% pme mesh/force 1.092 Step Time 9898000 19796.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56591e+03 2.46149e+04 1.80089e+04 1.77695e+02 3.35195e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55764e+04 -2.20257e+03 -2.58420e+05 6.18430e+02 -1.43708e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51632e+04 -8.85451e+04 2.88224e+05 2.95265e+02 -1.62344e+02 Constr. rmsd 2.96567e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9898999 vol min/aver 0.301! load imb.: force 9.7% pme mesh/force 1.085 Step Time 9899000 19798.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67450e+03 2.39193e+04 1.81231e+04 1.79103e+02 3.43482e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56577e+04 -2.65672e+03 -2.58337e+05 5.78568e+02 -1.44427e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53421e+04 -8.90845e+04 2.88084e+05 2.96223e+02 6.06977e+01 Constr. rmsd 3.10388e-06 DD step 9899999 vol min/aver 0.292 load imb.: force 14.4% pme mesh/force 1.063 Step Time 9900000 19800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51254e+03 2.44697e+04 1.80952e+04 1.68067e+02 3.43649e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54728e+04 -2.70420e+03 -2.58139e+05 6.21827e+02 -1.44066e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53617e+04 -8.87045e+04 2.88210e+05 2.96328e+02 8.04179e+00 Constr. rmsd 2.90890e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9900999 vol min/aver 0.301! load imb.: force 11.4% pme mesh/force 1.056 Step Time 9901000 19802.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47039e+03 2.45940e+04 1.79738e+04 2.10845e+02 3.45967e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57383e+04 -2.47639e+03 -2.58317e+05 6.21773e+02 -1.43724e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53180e+04 -8.84064e+04 2.88281e+05 2.96094e+02 -6.70199e-01 Constr. rmsd 2.99156e-06 DD step 9901999 vol min/aver 0.322 load imb.: force 22.9% pme mesh/force 1.058 Step Time 9902000 19804.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47255e+03 2.38631e+04 1.80786e+04 1.79393e+02 3.43212e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56349e+04 -1.83024e+03 -2.59974e+05 6.23641e+02 -1.45519e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48729e+04 -9.06466e+04 2.88385e+05 2.93711e+02 1.36006e+02 Constr. rmsd 2.87934e-06 DD step 9902999 vol min/aver 0.317 load imb.: force 10.1% pme mesh/force 1.079 Step Time 9903000 19806.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64514e+03 2.44140e+04 1.79009e+04 1.89672e+02 3.42504e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56749e+04 -2.67475e+03 -2.58202e+05 6.48925e+02 -1.43978e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51281e+04 -8.88500e+04 2.88434e+05 2.95077e+02 1.06047e+02 Constr. rmsd 3.05064e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9903999 vol min/aver 0.321! load imb.: force 11.3% pme mesh/force 1.104 Step Time 9904000 19808.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49935e+03 2.42990e+04 1.79286e+04 1.93436e+02 3.35240e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55735e+04 -1.76660e+03 -2.59845e+05 6.16647e+02 -1.45148e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60240e+04 -8.91243e+04 2.88375e+05 2.99873e+02 -1.64775e+02 Constr. rmsd 3.05661e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9904999 vol min/aver 0.305! load imb.: force 12.8% pme mesh/force 1.085 Step Time 9905000 19810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51043e+03 2.41709e+04 1.79783e+04 1.66137e+02 3.36132e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57272e+04 -2.27606e+03 -2.58775e+05 5.95744e+02 -1.44541e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55751e+04 -8.89659e+04 2.88479e+05 2.97470e+02 -4.41416e+02 Constr. rmsd 2.99184e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9905999 vol min/aver 0.308! load imb.: force 13.1% pme mesh/force 1.063 Step Time 9906000 19812.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55484e+03 2.46552e+04 1.81003e+04 2.00616e+02 3.35614e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56101e+04 -2.10142e+03 -2.58988e+05 6.72714e+02 -1.43940e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58017e+04 -8.81380e+04 2.88505e+05 2.98683e+02 -5.50329e+02 Constr. rmsd 2.96396e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9906999 vol min/aver 0.320! load imb.: force 8.9% pme mesh/force 1.101 Step Time 9907000 19814.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58843e+03 2.43662e+04 1.79444e+04 1.94459e+02 3.45172e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56460e+04 -2.40160e+03 -2.58443e+05 6.00484e+02 -1.44053e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54890e+04 -8.85639e+04 2.88552e+05 2.97009e+02 2.29078e+01 Constr. rmsd 3.04768e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9907999 vol min/aver 0.300! load imb.: force 9.5% pme mesh/force 1.062 Step Time 9908000 19816.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54529e+03 2.43011e+04 1.79833e+04 2.02506e+02 3.35452e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57816e+04 -2.20507e+03 -2.58530e+05 5.92973e+02 -1.43974e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54530e+04 -8.85209e+04 2.88476e+05 2.96816e+02 3.52300e+02 Constr. rmsd 2.89332e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9908999 vol min/aver 0.300! load imb.: force 12.0% pme mesh/force 1.114 Step Time 9909000 19818.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48063e+03 2.45784e+04 1.82207e+04 1.72593e+02 3.35525e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54100e+04 -1.77982e+03 -2.59011e+05 6.48811e+02 -1.43924e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61850e+04 -8.77391e+04 2.88507e+05 3.00735e+02 -2.52367e+02 Constr. rmsd 3.13717e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9909999 vol min/aver 0.322! load imb.: force 9.9% pme mesh/force 1.109 Step Time 9910000 19820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54393e+03 2.43721e+04 1.79714e+04 1.81236e+02 3.46328e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57356e+04 -3.07163e+03 -2.57626e+05 5.80425e+02 -1.43850e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43479e+04 -8.95022e+04 2.88488e+05 2.90901e+02 -1.65560e+02 Constr. rmsd 2.96855e-06 DD step 9910999 vol min/aver 0.328 load imb.: force 15.3% pme mesh/force 1.093 Step Time 9911000 19822.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36449e+03 2.42445e+04 1.80033e+04 1.80828e+02 3.36146e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55834e+04 -2.18307e+03 -2.59345e+05 5.96411e+02 -1.45194e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51154e+04 -9.00786e+04 2.88596e+05 2.95010e+02 -2.47148e+02 Constr. rmsd 2.97782e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9911999 vol min/aver 0.314! load imb.: force 9.3% pme mesh/force 1.112 Step Time 9912000 19824.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38524e+03 2.43849e+04 1.81047e+04 2.26207e+02 3.34675e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57537e+04 -2.66494e+03 -2.58861e+05 5.86702e+02 -1.44738e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49031e+04 -8.98347e+04 2.88692e+05 2.93873e+02 -4.45424e+01 Constr. rmsd 3.02405e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 9912999 vol min/aver 0.298! load imb.: force 9.2% pme mesh/force 1.146 Step Time 9913000 19826.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26768e+03 2.45752e+04 1.79582e+04 1.94154e+02 3.56600e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57258e+04 -1.53710e+03 -2.59711e+05 6.05745e+02 -1.44355e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49791e+04 -8.93758e+04 2.88831e+05 2.94280e+02 7.36151e+02 Constr. rmsd 2.95641e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 9913999 vol min/aver 0.317! load imb.: force 9.1% pme mesh/force 1.080 Step Time 9914000 19828.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34440e+03 2.42402e+04 1.81158e+04 1.80560e+02 3.49090e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56162e+04 -2.10742e+03 -2.59223e+05 6.27315e+02 -1.44715e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54253e+04 -8.92894e+04 2.88876e+05 2.96668e+02 2.64938e+02 Constr. rmsd 3.01734e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9914999 vol min/aver 0.315! load imb.: force 9.2% pme mesh/force 1.105 Step Time 9915000 19830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39232e+03 2.45553e+04 1.79996e+04 1.91109e+02 3.35946e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56820e+04 -1.80948e+03 -2.59632e+05 6.20585e+02 -1.44641e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53254e+04 -8.93152e+04 2.88727e+05 2.96133e+02 -1.93205e+02 Constr. rmsd 2.86067e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9915999 vol min/aver 0.316! load imb.: force 13.0% pme mesh/force 1.090 Step Time 9916000 19832.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50531e+03 2.44509e+04 1.79962e+04 1.69692e+02 3.53445e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54485e+04 -1.93681e+03 -2.59353e+05 6.44441e+02 -1.44540e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55759e+04 -8.89645e+04 2.88950e+05 2.97474e+02 4.34149e+02 Constr. rmsd 2.97384e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9916999 vol min/aver 0.308! load imb.: force 9.2% pme mesh/force 1.117 Step Time 9917000 19834.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68897e+03 2.45953e+04 1.79864e+04 1.75497e+02 3.39140e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58017e+04 -2.46010e+03 -2.58271e+05 6.01374e+02 -1.43490e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53719e+04 -8.81183e+04 2.88896e+05 2.96382e+02 -1.72058e+02 Constr. rmsd 2.95080e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9917999 vol min/aver 0.316! load imb.: force 13.3% pme mesh/force 1.086 Step Time 9918000 19836.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51516e+03 2.44562e+04 1.80806e+04 2.06478e+02 3.35960e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55716e+04 -2.32286e+03 -2.59179e+05 6.29126e+02 -1.44683e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52034e+04 -8.94799e+04 2.88923e+05 2.95480e+02 -5.57237e+02 Constr. rmsd 2.93160e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9918999 vol min/aver 0.320! load imb.: force 10.5% pme mesh/force 1.126 Step Time 9919000 19838.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64220e+03 2.43420e+04 1.79768e+04 1.81088e+02 3.45804e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55816e+04 -2.20071e+03 -2.58666e+05 6.87932e+02 -1.43997e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50965e+04 -8.89006e+04 2.88982e+05 2.94908e+02 -2.28893e+02 Constr. rmsd 3.14659e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9919999 vol min/aver 0.300! load imb.: force 12.9% pme mesh/force 1.081 Step Time 9920000 19840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47006e+03 2.43978e+04 1.79361e+04 1.54006e+02 3.40676e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58494e+04 -2.56460e+03 -2.58640e+05 6.47468e+02 -1.44343e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54827e+04 -8.88604e+04 2.89092e+05 2.96975e+02 1.53978e+02 Constr. rmsd 3.06757e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9920999 vol min/aver 0.283! load imb.: force 11.4% pme mesh/force 1.065 Step Time 9921000 19842.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40956e+03 2.44178e+04 1.78876e+04 1.57045e+02 3.38563e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58026e+04 -2.49013e+03 -2.58996e+05 6.32359e+02 -1.44794e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47822e+04 -9.00116e+04 2.89165e+05 2.93226e+02 -3.74390e+01 Constr. rmsd 2.86393e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 9921999 vol min/aver 0.307! load imb.: force 10.1% pme mesh/force 1.132 Step Time 9922000 19844.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44455e+03 2.42530e+04 1.79507e+04 1.54977e+02 3.49105e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58196e+04 -2.27730e+03 -2.59379e+05 6.21103e+02 -1.44921e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54594e+04 -8.94619e+04 2.89126e+05 2.96851e+02 2.54332e+02 Constr. rmsd 2.94681e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9922999 vol min/aver 0.281! load imb.: force 11.8% pme mesh/force 1.108 Step Time 9923000 19846.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54374e+03 2.45039e+04 1.81666e+04 1.92004e+02 3.46254e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56439e+04 -2.25885e+03 -2.59423e+05 6.15625e+02 -1.44553e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54709e+04 -8.90822e+04 2.89349e+05 2.96912e+02 2.89091e+02 Constr. rmsd 2.85163e-06 DD step 9923999 vol min/aver 0.287 load imb.: force 10.5% pme mesh/force 1.084 Step Time 9924000 19848.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48741e+03 2.43737e+04 1.78875e+04 1.70176e+02 3.44359e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58727e+04 -2.19887e+03 -2.59433e+05 5.79268e+02 -1.44817e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46645e+04 -9.01529e+04 2.89296e+05 2.92596e+02 6.45304e+02 Constr. rmsd 2.95130e-06 DD step 9924999 vol min/aver 0.294 load imb.: force 11.9% pme mesh/force 1.076 Step Time 9925000 19850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38466e+03 2.42565e+04 1.79146e+04 2.20149e+02 3.47592e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58664e+04 -1.76914e+03 -2.59682e+05 6.36180e+02 -1.44697e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51399e+04 -8.95573e+04 2.89348e+05 2.95140e+02 6.46458e+02 Constr. rmsd 3.08988e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9925999 vol min/aver 0.308! load imb.: force 11.7% pme mesh/force 1.149 Step Time 9926000 19852.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56162e+03 2.37714e+04 1.80261e+04 1.93919e+02 3.43229e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59605e+04 -1.26613e+03 -2.60328e+05 6.47586e+02 -1.45001e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47048e+04 -9.02961e+04 2.89364e+05 2.92811e+02 3.85113e+02 Constr. rmsd 3.03753e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9926999 vol min/aver 0.300! load imb.: force 12.5% pme mesh/force 1.103 Step Time 9927000 19854.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47214e+03 2.43277e+04 1.80639e+04 1.76448e+02 3.32882e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59982e+04 -2.56563e+03 -2.58737e+05 6.09420e+02 -1.44326e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51041e+04 -8.92216e+04 2.89139e+05 2.94949e+02 1.59229e+01 Constr. rmsd 3.18726e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9927999 vol min/aver 0.300! load imb.: force 9.9% pme mesh/force 1.059 Step Time 9928000 19856.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52295e+03 2.47397e+04 1.79854e+04 2.10356e+02 3.42363e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56432e+04 -2.44611e+03 -2.58356e+05 6.13615e+02 -1.43663e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50561e+04 -8.86066e+04 2.89279e+05 2.94692e+02 -2.69242e+01 Constr. rmsd 3.08444e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9928999 vol min/aver 0.292! load imb.: force 11.1% pme mesh/force 1.099 Step Time 9929000 19858.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42985e+03 2.41861e+04 1.79549e+04 1.71223e+02 3.45536e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59549e+04 -2.44432e+03 -2.58973e+05 5.74532e+02 -1.44691e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47729e+04 -8.99177e+04 2.89186e+05 2.93176e+02 7.02253e+01 Constr. rmsd 3.05185e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9929999 vol min/aver 0.290! load imb.: force 13.5% pme mesh/force 1.092 Step Time 9930000 19860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44742e+03 2.44111e+04 1.79266e+04 1.71105e+02 3.52657e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61744e+04 -2.56885e+03 -2.59023e+05 6.48770e+02 -1.44286e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51980e+04 -8.90878e+04 2.89267e+05 2.95451e+02 2.67967e+02 Constr. rmsd 2.92376e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9930999 vol min/aver 0.295! load imb.: force 9.9% pme mesh/force 1.118 Step Time 9931000 19862.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66755e+03 2.41816e+04 1.77502e+04 1.61077e+02 3.35290e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59705e+04 -2.77039e+03 -2.58704e+05 6.22871e+02 -1.44768e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49474e+04 -8.98202e+04 2.89283e+05 2.94110e+02 -8.98261e+01 Constr. rmsd 2.99289e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9931999 vol min/aver 0.298! load imb.: force 10.2% pme mesh/force 1.122 Step Time 9932000 19864.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37991e+03 2.40959e+04 1.79261e+04 1.95227e+02 3.42116e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59887e+04 -2.58126e+03 -2.59161e+05 6.21898e+02 -1.45114e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54244e+04 -8.96891e+04 2.89340e+05 2.96663e+02 1.67501e+01 Constr. rmsd 3.00642e-06 DD step 9932999 vol min/aver 0.310 load imb.: force 11.5% pme mesh/force 1.049 Step Time 9933000 19866.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55931e+03 2.41361e+04 1.78698e+04 1.94025e+02 3.34913e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59188e+04 -2.16400e+03 -2.59091e+05 6.31547e+02 -1.44597e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53617e+04 -8.92349e+04 2.89495e+05 2.96328e+02 8.26838e+01 Constr. rmsd 2.89947e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9933999 vol min/aver 0.303! load imb.: force 12.3% pme mesh/force 1.092 Step Time 9934000 19868.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36607e+03 2.43667e+04 1.79025e+04 1.98435e+02 3.38224e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59615e+04 -1.70314e+03 -2.60472e+05 5.73516e+02 -1.45425e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53172e+04 -9.01075e+04 2.89508e+05 2.96090e+02 1.26866e+02 Constr. rmsd 3.01744e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9934999 vol min/aver 0.309! load imb.: force 10.9% pme mesh/force 1.083 Step Time 9935000 19870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55440e+03 2.45185e+04 1.79865e+04 1.52584e+02 3.55363e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58158e+04 -2.60390e+03 -2.58547e+05 5.85968e+02 -1.43983e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59806e+04 -8.80025e+04 2.89696e+05 2.99640e+02 1.54825e+01 Constr. rmsd 3.05340e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9935999 vol min/aver 0.304! load imb.: force 12.0% pme mesh/force 1.048 Step Time 9936000 19872.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47080e+03 2.48290e+04 1.80597e+04 1.59079e+02 3.26018e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55905e+04 -2.10385e+03 -2.58927e+05 5.89810e+02 -1.44072e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57802e+04 -8.82918e+04 2.89721e+05 2.98568e+02 -1.10877e+02 Constr. rmsd 2.90821e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 9936999 vol min/aver 0.289! load imb.: force 12.0% pme mesh/force 1.055 Step Time 9937000 19874.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47658e+03 2.47739e+04 1.81110e+04 2.01017e+02 3.43390e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56742e+04 -2.32816e+03 -2.58575e+05 6.36064e+02 -1.43596e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59287e+04 -8.76675e+04 2.89762e+05 2.99362e+02 -1.74779e+01 Constr. rmsd 2.83459e-06 DD step 9937999 vol min/aver 0.296 load imb.: force 13.4% pme mesh/force 1.113 Step Time 9938000 19876.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32323e+03 2.47542e+04 1.79091e+04 1.96652e+02 3.27075e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56137e+04 -1.55154e+03 -2.59559e+05 5.98467e+02 -1.44444e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58543e+04 -8.85898e+04 2.89532e+05 2.98964e+02 2.85976e+02 Constr. rmsd 2.98548e-06 DD step 9938999 vol min/aver 0.315 load imb.: force 9.1% pme mesh/force 1.061 Step Time 9939000 19878.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41878e+03 2.43615e+04 1.78712e+04 1.91861e+02 3.56223e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60834e+04 -2.21511e+03 -2.59134e+05 6.31946e+02 -1.44228e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50238e+04 -8.92042e+04 2.89529e+05 2.94519e+02 3.76724e+02 Constr. rmsd 3.10400e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9939999 vol min/aver 0.321! load imb.: force 9.0% pme mesh/force 1.084 Step Time 9940000 19880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25221e+03 2.45213e+04 1.79359e+04 2.09383e+02 3.47863e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59039e+04 -2.19603e+03 -2.59897e+05 6.17756e+02 -1.45174e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54672e+04 -8.97068e+04 2.89678e+05 2.96893e+02 -1.16314e+02 Constr. rmsd 2.92989e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9940999 vol min/aver 0.308! load imb.: force 9.4% pme mesh/force 1.097 Step Time 9941000 19882.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47869e+03 2.47609e+04 1.79978e+04 1.92383e+02 3.42516e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55126e+04 -2.08516e+03 -2.58333e+05 6.35430e+02 -1.43415e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51402e+04 -8.82752e+04 2.89739e+05 2.95142e+02 -6.13903e+01 Constr. rmsd 3.16944e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9941999 vol min/aver 0.309! load imb.: force 10.4% pme mesh/force 1.133 Step Time 9942000 19884.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51093e+03 2.42794e+04 1.80814e+04 2.08251e+02 3.48100e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57532e+04 -2.13434e+03 -2.59534e+05 6.38081e+02 -1.44716e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51264e+04 -8.95900e+04 2.89779e+05 2.95068e+02 -2.53024e+01 Constr. rmsd 2.97236e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9942999 vol min/aver 0.291! load imb.: force 8.8% pme mesh/force 1.102 Step Time 9943000 19886.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44579e+03 2.41812e+04 1.79559e+04 2.21489e+02 3.35422e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56404e+04 -2.73508e+03 -2.58381e+05 6.11136e+02 -1.44706e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52110e+04 -8.94948e+04 2.89845e+05 2.95521e+02 1.55571e+01 Constr. rmsd 2.93358e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9943999 vol min/aver 0.296! load imb.: force 11.5% pme mesh/force 1.107 Step Time 9944000 19888.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52292e+03 2.41699e+04 1.79094e+04 1.89540e+02 3.46807e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56221e+04 -2.23794e+03 -2.58887e+05 6.38880e+02 -1.44604e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56646e+04 -8.89392e+04 2.89852e+05 2.97949e+02 1.36874e+02 Constr. rmsd 3.09791e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9944999 vol min/aver 0.313! load imb.: force 12.8% pme mesh/force 1.131 Step Time 9945000 19890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50511e+03 2.43595e+04 1.79481e+04 2.01818e+02 3.47270e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56733e+04 -1.91440e+03 -2.58744e+05 6.15740e+02 -1.43882e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48375e+04 -8.90449e+04 2.89934e+05 2.93522e+02 3.37801e+02 Constr. rmsd 3.05007e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 9945999 vol min/aver 0.307! load imb.: force 12.7% pme mesh/force 1.100 Step Time 9946000 19892.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64033e+03 2.45717e+04 1.79368e+04 1.78090e+02 3.44756e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56525e+04 -2.44537e+03 -2.57818e+05 6.33820e+02 -1.43202e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53011e+04 -8.79009e+04 2.89989e+05 2.96003e+02 -1.74652e+02 Constr. rmsd 2.93271e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9946999 vol min/aver 0.294! load imb.: force 12.2% pme mesh/force 1.108 Step Time 9947000 19894.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42178e+03 2.41828e+04 1.78522e+04 1.79287e+02 3.53058e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58146e+04 -2.79051e+03 -2.57813e+05 5.57017e+02 -1.44065e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55014e+04 -8.85636e+04 2.89840e+05 2.97075e+02 4.31708e+00 Constr. rmsd 3.06542e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9947999 vol min/aver 0.295! load imb.: force 11.1% pme mesh/force 1.117 Step Time 9948000 19896.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45674e+03 2.42239e+04 1.80659e+04 1.67783e+02 3.54168e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57824e+04 -2.18796e+03 -2.58889e+05 6.21063e+02 -1.44217e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56507e+04 -8.85664e+04 2.89789e+05 2.97874e+02 4.48662e+02 Constr. rmsd 3.00961e-06 DD step 9948999 vol min/aver 0.298 load imb.: force 10.9% pme mesh/force 1.113 Step Time 9949000 19898.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61757e+03 2.45700e+04 1.80125e+04 2.27200e+02 3.50151e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58056e+04 -2.86966e+03 -2.57460e+05 6.35133e+02 -1.42960e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57950e+04 -8.71649e+04 2.89811e+05 2.98647e+02 -4.90114e+02 Constr. rmsd 3.07665e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9949999 vol min/aver 0.317! load imb.: force 9.9% pme mesh/force 1.103 Step Time 9950000 19900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66535e+03 2.41896e+04 1.81094e+04 2.21331e+02 3.35356e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57422e+04 -1.97981e+03 -2.58320e+05 5.95732e+02 -1.43422e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61132e+04 -8.73092e+04 2.89831e+05 3.00350e+02 -4.93318e+02 Constr. rmsd 3.03117e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9950999 vol min/aver 0.302! load imb.: force 12.3% pme mesh/force 1.043 Step Time 9951000 19902.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37290e+03 2.45070e+04 1.78921e+04 1.66900e+02 3.54422e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57190e+04 -1.96043e+03 -2.58834e+05 6.29605e+02 -1.43963e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58458e+04 -8.81169e+04 2.89866e+05 2.98919e+02 3.08573e+02 Constr. rmsd 2.91716e-06 DD step 9951999 vol min/aver 0.312 load imb.: force 10.8% pme mesh/force 1.096 Step Time 9952000 19904.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55274e+03 2.38924e+04 1.78789e+04 1.72133e+02 3.43982e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58208e+04 -2.66054e+03 -2.58585e+05 6.19923e+02 -1.44869e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52646e+04 -8.96042e+04 2.90077e+05 2.95808e+02 -1.22231e+02 Constr. rmsd 3.04962e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9952999 vol min/aver 0.316! load imb.: force 10.9% pme mesh/force 1.098 Step Time 9953000 19906.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41501e+03 2.41175e+04 1.80603e+04 1.41701e+02 3.48618e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58857e+04 -1.30812e+03 -2.60256e+05 6.30019e+02 -1.44828e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51497e+04 -8.96783e+04 2.90178e+05 2.95193e+02 5.04508e+02 Constr. rmsd 3.13388e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9953999 vol min/aver 0.303! load imb.: force 11.0% pme mesh/force 1.093 Step Time 9954000 19908.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61399e+03 2.44870e+04 1.80392e+04 1.53917e+02 3.44652e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56734e+04 -1.94531e+03 -2.59049e+05 6.15547e+02 -1.43965e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52663e+04 -8.86984e+04 2.90265e+05 2.95817e+02 3.21641e+02 Constr. rmsd 2.95645e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9954999 vol min/aver 0.303! load imb.: force 9.9% pme mesh/force 1.100 Step Time 9955000 19910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63692e+03 2.44727e+04 1.80145e+04 1.72054e+02 3.40298e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55912e+04 -2.42848e+03 -2.58184e+05 6.03105e+02 -1.43719e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50198e+04 -8.86996e+04 2.90246e+05 2.94498e+02 -2.25276e+02 Constr. rmsd 2.92132e-06 DD step 9955999 vol min/aver 0.301 load imb.: force 10.8% pme mesh/force 1.085 Step Time 9956000 19912.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52120e+03 2.41525e+04 1.81744e+04 1.99901e+02 3.51908e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59508e+04 -1.94818e+03 -2.58860e+05 6.12312e+02 -1.43678e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54953e+04 -8.81826e+04 2.90184e+05 2.97043e+02 6.87468e+02 Constr. rmsd 2.94102e-06 DD step 9956999 vol min/aver 0.286 load imb.: force 15.1% pme mesh/force 1.099 Step Time 9957000 19914.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70737e+03 2.43977e+04 1.78700e+04 2.25167e+02 3.41499e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60815e+04 -2.61495e+03 -2.58513e+05 6.08404e+02 -1.43822e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59365e+04 -8.78859e+04 2.90192e+05 2.99404e+02 -3.54433e+02 Constr. rmsd 2.98954e-06 DD step 9957999 vol min/aver 0.284 load imb.: force 10.2% pme mesh/force 1.091 Step Time 9958000 19916.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61212e+03 2.47160e+04 1.78219e+04 1.61560e+02 3.33861e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57046e+04 -1.70262e+03 -2.59207e+05 6.24257e+02 -1.43930e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58501e+04 -8.80802e+04 2.90214e+05 2.98942e+02 -1.98513e+02 Constr. rmsd 3.02011e-06 DD step 9958999 vol min/aver 0.286 load imb.: force 12.5% pme mesh/force 1.071 Step Time 9959000 19918.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36827e+03 2.49236e+04 1.79839e+04 1.89916e+02 3.43292e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56306e+04 -2.16416e+03 -2.58145e+05 6.53184e+02 -1.43127e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57056e+04 -8.74209e+04 2.90249e+05 2.98169e+02 4.53328e+02 Constr. rmsd 3.02799e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9959999 vol min/aver 0.298! load imb.: force 9.9% pme mesh/force 1.115 Step Time 9960000 19920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45465e+03 2.42900e+04 1.78776e+04 1.83749e+02 3.40297e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55654e+04 -2.74860e+03 -2.58376e+05 6.09009e+02 -1.44741e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53522e+04 -8.93888e+04 2.90253e+05 2.96277e+02 -5.62917e+02 Constr. rmsd 3.07811e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9960999 vol min/aver 0.298! load imb.: force 9.5% pme mesh/force 1.106 Step Time 9961000 19922.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70031e+03 2.43375e+04 1.79406e+04 1.80008e+02 3.35194e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56695e+04 -3.02695e+03 -2.57997e+05 6.37357e+02 -1.44207e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52875e+04 -8.89193e+04 2.90431e+05 2.95931e+02 -2.17982e+02 Constr. rmsd 3.00405e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9961999 vol min/aver 0.318! load imb.: force 9.1% pme mesh/force 1.128 Step Time 9962000 19924.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61511e+03 2.45378e+04 1.79039e+04 2.38997e+02 3.39371e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55516e+04 -2.09184e+03 -2.58680e+05 5.95658e+02 -1.43935e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53923e+04 -8.85429e+04 2.90386e+05 2.96491e+02 1.33817e+02 Constr. rmsd 3.08045e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9962999 vol min/aver 0.303! load imb.: force 9.7% pme mesh/force 1.068 Step Time 9963000 19926.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42429e+03 2.45163e+04 1.78723e+04 1.81020e+02 3.41153e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56312e+04 -3.21392e+03 -2.58080e+05 6.13517e+02 -1.44644e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52603e+04 -8.93833e+04 2.90635e+05 2.95785e+02 -3.88177e+02 Constr. rmsd 3.07401e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9963999 vol min/aver 0.312! load imb.: force 10.4% pme mesh/force 1.104 Step Time 9964000 19928.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51803e+03 2.41703e+04 1.80625e+04 2.10342e+02 3.38980e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54326e+04 -1.90606e+03 -2.59221e+05 5.90122e+02 -1.44753e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53998e+04 -8.93531e+04 2.90746e+05 2.96531e+02 2.70985e+02 Constr. rmsd 3.01407e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9964999 vol min/aver 0.322! load imb.: force 11.3% pme mesh/force 1.093 Step Time 9965000 19930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37130e+03 2.47605e+04 1.78500e+04 2.22328e+02 3.35264e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56316e+04 -1.75459e+03 -2.59521e+05 6.34538e+02 -1.44453e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56246e+04 -8.88284e+04 2.90720e+05 2.97735e+02 -3.33216e+02 Constr. rmsd 2.98616e-06 DD step 9965999 vol min/aver 0.311 load imb.: force 12.6% pme mesh/force 1.104 Step Time 9966000 19932.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68898e+03 2.46276e+04 1.79704e+04 2.21848e+02 3.43585e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56360e+04 -2.84494e+03 -2.58088e+05 6.32799e+02 -1.43720e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57081e+04 -8.80115e+04 2.90699e+05 2.98182e+02 -2.26377e+02 Constr. rmsd 3.10708e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9966999 vol min/aver 0.298! load imb.: force 8.9% pme mesh/force 1.116 Step Time 9967000 19934.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68010e+03 2.43241e+04 1.78154e+04 2.04415e+02 3.39615e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55625e+04 -2.78763e+03 -2.58032e+05 6.30391e+02 -1.44207e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51115e+04 -8.90955e+04 2.90729e+05 2.94988e+02 -2.85947e+01 Constr. rmsd 2.95361e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9967999 vol min/aver 0.289! load imb.: force 9.6% pme mesh/force 1.105 Step Time 9968000 19936.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52158e+03 2.44644e+04 1.78779e+04 1.93364e+02 3.44927e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54845e+04 -2.53939e+03 -2.58221e+05 6.12264e+02 -1.44157e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57159e+04 -8.84410e+04 2.90750e+05 2.98223e+02 8.41955e+01 Constr. rmsd 3.06672e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9968999 vol min/aver 0.301! load imb.: force 9.8% pme mesh/force 1.108 Step Time 9969000 19938.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47955e+03 2.45008e+04 1.79706e+04 1.97320e+02 3.28541e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.52828e+04 -2.48791e+03 -2.57922e+05 6.40246e+02 -1.44053e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56687e+04 -8.83839e+04 2.90794e+05 2.97971e+02 -2.64160e+02 Constr. rmsd 2.92865e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9969999 vol min/aver 0.267! load imb.: force 11.3% pme mesh/force 1.064 Step Time 9970000 19940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62712e+03 2.43738e+04 1.81382e+04 1.95094e+02 3.44970e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55543e+04 -2.34468e+03 -2.57870e+05 6.28488e+02 -1.43248e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56227e+04 -8.76253e+04 2.90979e+05 2.97725e+02 -1.81244e+02 Constr. rmsd 2.95237e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9970999 vol min/aver 0.274! load imb.: force 13.4% pme mesh/force 1.095 Step Time 9971000 19942.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40669e+03 2.43940e+04 1.79342e+04 2.01308e+02 3.40852e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54569e+04 -2.74280e+03 -2.58108e+05 6.29920e+02 -1.44420e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54684e+04 -8.89514e+04 2.90937e+05 2.96899e+02 2.94868e+02 Constr. rmsd 3.07603e-06 DD step 9971999 vol min/aver 0.287 load imb.: force 9.3% pme mesh/force 1.106 Step Time 9972000 19944.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47818e+03 2.44640e+04 1.78556e+04 1.85617e+02 3.43724e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56586e+04 -2.83558e+03 -2.58044e+05 6.30675e+02 -1.44169e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53790e+04 -8.87904e+04 2.90921e+05 2.96420e+02 -4.35839e+02 Constr. rmsd 3.04309e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9972999 vol min/aver 0.291! load imb.: force 10.6% pme mesh/force 1.080 Step Time 9973000 19946.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52130e+03 2.47268e+04 1.77602e+04 2.40202e+02 3.36325e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53874e+04 -2.15036e+03 -2.58276e+05 6.42085e+02 -1.43786e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57477e+04 -8.80378e+04 2.90968e+05 2.98394e+02 2.51563e+02 Constr. rmsd 3.03361e-06 DD step 9973999 vol min/aver 0.269 load imb.: force 11.4% pme mesh/force 1.089 Step Time 9974000 19948.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35697e+03 2.46550e+04 1.79227e+04 1.88322e+02 3.45345e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54224e+04 -2.56196e+03 -2.59061e+05 6.63764e+02 -1.44961e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54986e+04 -8.94622e+04 2.91139e+05 2.97060e+02 1.86484e+01 Constr. rmsd 2.93573e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9974999 vol min/aver 0.292! load imb.: force 13.3% pme mesh/force 1.110 Step Time 9975000 19950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.75917e+03 2.42302e+04 1.79586e+04 1.82696e+02 3.36715e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55903e+04 -1.56282e+03 -2.59838e+05 5.77646e+02 -1.44735e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53905e+04 -8.93449e+04 2.91305e+05 2.96482e+02 4.87032e+02 Constr. rmsd 3.08170e-06 DD step 9975999 vol min/aver 0.324 load imb.: force 11.7% pme mesh/force 1.074 Step Time 9976000 19952.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50082e+03 2.47498e+04 1.80105e+04 2.35403e+02 3.45398e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56090e+04 -2.22751e+03 -2.58569e+05 5.97688e+02 -1.43640e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60314e+04 -8.76083e+04 2.91367e+05 2.99912e+02 3.41708e+02 Constr. rmsd 3.07022e-06 DD step 9976999 vol min/aver 0.308 load imb.: force 11.6% pme mesh/force 1.093 Step Time 9977000 19954.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43448e+03 2.42935e+04 1.78995e+04 1.67636e+02 3.44768e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55904e+04 -2.62494e+03 -2.58620e+05 5.75237e+02 -1.44836e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53395e+04 -8.94969e+04 2.91282e+05 2.96209e+02 1.17850e+02 Constr. rmsd 3.00608e-06 DD step 9977999 vol min/aver 0.299 load imb.: force 12.1% pme mesh/force 1.059 Step Time 9978000 19956.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37297e+03 2.45089e+04 1.79131e+04 1.77997e+02 3.41523e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54756e+04 -1.95769e+03 -2.59700e+05 6.45047e+02 -1.45148e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59016e+04 -8.92468e+04 2.91352e+05 2.99218e+02 6.55605e+02 Constr. rmsd 3.09017e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9978999 vol min/aver 0.293! load imb.: force 10.1% pme mesh/force 1.137 Step Time 9979000 19958.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53978e+03 2.41290e+04 1.77362e+04 1.74561e+02 3.39688e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55285e+04 -2.68990e+03 -2.59100e+05 5.80085e+02 -1.45705e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55459e+04 -9.01592e+04 2.91358e+05 2.97313e+02 -2.57832e+02 Constr. rmsd 3.05518e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9979999 vol min/aver 0.306! load imb.: force 20.1% pme mesh/force 1.017 Step Time 9980000 19960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31095e+03 2.42983e+04 1.79600e+04 1.86394e+02 3.47664e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57003e+04 -2.09038e+03 -2.59165e+05 6.19260e+02 -1.44703e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52853e+04 -8.94179e+04 2.91309e+05 2.95919e+02 1.72032e+02 Constr. rmsd 2.90357e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9980999 vol min/aver 0.286! load imb.: force 11.3% pme mesh/force 1.074 Step Time 9981000 19962.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43258e+03 2.46102e+04 1.79760e+04 2.04729e+02 3.48972e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56588e+04 -2.93188e+03 -2.57772e+05 6.26077e+02 -1.43705e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53143e+04 -8.83909e+04 2.91238e+05 2.96074e+02 7.72239e+01 Constr. rmsd 3.06512e-06 DD step 9981999 vol min/aver 0.296 load imb.: force 9.7% pme mesh/force 1.107 Step Time 9982000 19964.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52462e+03 2.44082e+04 1.79769e+04 2.09727e+02 3.39043e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57001e+04 -1.63163e+03 -2.59141e+05 6.05341e+02 -1.43957e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58117e+04 -8.81455e+04 2.91192e+05 2.98737e+02 2.39476e+02 Constr. rmsd 3.04409e-06 DD step 9982999 vol min/aver 0.278 load imb.: force 13.1% pme mesh/force 1.072 Step Time 9983000 19966.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65266e+03 2.44448e+04 1.80694e+04 1.85979e+02 3.39944e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57140e+04 -2.18089e+03 -2.58427e+05 6.03422e+02 -1.43538e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59766e+04 -8.75615e+04 2.91294e+05 2.99619e+02 -1.91450e+02 Constr. rmsd 3.06575e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9983999 vol min/aver 0.276! load imb.: force 9.3% pme mesh/force 1.073 Step Time 9984000 19968.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52680e+03 2.42905e+04 1.79426e+04 2.06383e+02 3.34540e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55060e+04 -2.51084e+03 -2.58132e+05 6.12323e+02 -1.44213e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57036e+04 -8.85095e+04 2.91383e+05 2.98158e+02 -2.92282e+02 Constr. rmsd 3.07475e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9984999 vol min/aver 0.299! load imb.: force 12.2% pme mesh/force 1.102 Step Time 9985000 19970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55968e+03 2.43787e+04 1.81022e+04 1.74193e+02 3.52355e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57713e+04 -2.62534e+03 -2.57786e+05 6.17032e+02 -1.43285e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53801e+04 -8.79050e+04 2.91329e+05 2.96426e+02 1.28967e+02 Constr. rmsd 3.03113e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9985999 vol min/aver 0.300! load imb.: force 11.6% pme mesh/force 1.084 Step Time 9986000 19972.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44292e+03 2.39846e+04 1.78638e+04 2.32937e+02 3.44825e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57430e+04 -1.96314e+03 -2.59507e+05 6.02906e+02 -1.45151e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57146e+04 -8.94367e+04 2.91362e+05 2.98216e+02 3.08379e+01 Constr. rmsd 3.01043e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9986999 vol min/aver 0.289! load imb.: force 9.4% pme mesh/force 1.078 Step Time 9987000 19974.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33243e+03 2.41184e+04 1.78987e+04 2.03977e+02 3.45193e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56858e+04 -2.27434e+03 -2.58636e+05 6.14825e+02 -1.44605e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58739e+04 -8.87306e+04 2.91415e+05 2.99069e+02 1.36081e+02 Constr. rmsd 2.96180e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 9987999 vol min/aver 0.284! load imb.: force 8.8% pme mesh/force 1.080 Step Time 9988000 19976.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47882e+03 2.42449e+04 1.77852e+04 1.89455e+02 3.48104e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58625e+04 -2.37114e+03 -2.59204e+05 6.09260e+02 -1.44924e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49857e+04 -8.99384e+04 2.91640e+05 2.94315e+02 1.23041e+02 Constr. rmsd 2.95340e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9988999 vol min/aver 0.289! load imb.: force 11.8% pme mesh/force 1.081 Step Time 9989000 19978.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55997e+03 2.40333e+04 1.81005e+04 2.08909e+02 3.38942e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54721e+04 -2.27691e+03 -2.58810e+05 5.95717e+02 -1.44727e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47536e+04 -8.99731e+04 2.91572e+05 2.93073e+02 -2.75059e+02 Constr. rmsd 2.95633e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9989999 vol min/aver 0.301! load imb.: force 12.3% pme mesh/force 1.096 Step Time 9990000 19980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31331e+03 2.43200e+04 1.79873e+04 1.96913e+02 3.37179e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54345e+04 -2.51979e+03 -2.58341e+05 5.73308e+02 -1.44664e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49713e+04 -8.96926e+04 2.91605e+05 2.94238e+02 2.12827e+02 Constr. rmsd 2.88031e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9990999 vol min/aver 0.336! load imb.: force 11.4% pme mesh/force 1.093 Step Time 9991000 19982.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45379e+03 2.42542e+04 1.80074e+04 2.19224e+02 3.43008e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55920e+04 -1.93907e+03 -2.59411e+05 6.31440e+02 -1.44762e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54800e+04 -8.92822e+04 2.91562e+05 2.96961e+02 -4.19578e+01 Constr. rmsd 3.03791e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9991999 vol min/aver 0.340! load imb.: force 10.9% pme mesh/force 1.073 Step Time 9992000 19984.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52607e+03 2.42062e+04 1.79494e+04 1.59856e+02 3.53231e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57682e+04 -2.20782e+03 -2.58668e+05 6.14793e+02 -1.44119e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52056e+04 -8.89132e+04 2.91724e+05 2.95492e+02 -1.14897e+02 Constr. rmsd 2.87888e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 9992999 vol min/aver 0.331! load imb.: force 15.3% pme mesh/force 1.055 Step Time 9993000 19986.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43935e+03 2.41444e+04 1.77991e+04 1.58820e+02 3.43559e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57253e+04 -2.08184e+03 -2.59606e+05 6.15194e+02 -1.45370e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51506e+04 -9.02193e+04 2.91715e+05 2.95198e+02 1.34696e+02 Constr. rmsd 2.99744e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 9993999 vol min/aver 0.320! load imb.: force 10.3% pme mesh/force 1.094 Step Time 9994000 19988.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50147e+03 2.45476e+04 1.79913e+04 1.58647e+02 3.49454e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54543e+04 -2.01852e+03 -2.59105e+05 6.01145e+02 -1.44375e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55582e+04 -8.88166e+04 2.91781e+05 2.97379e+02 -5.12062e+01 Constr. rmsd 3.04588e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9994999 vol min/aver 0.332! load imb.: force 14.0% pme mesh/force 1.082 Step Time 9995000 19990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39182e+03 2.43384e+04 1.79115e+04 1.68190e+02 3.45602e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58758e+04 -1.97274e+03 -2.59357e+05 6.02414e+02 -1.44586e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50261e+04 -8.95595e+04 2.91766e+05 2.94531e+02 3.97137e+02 Constr. rmsd 2.99129e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9995999 vol min/aver 0.337! load imb.: force 10.8% pme mesh/force 1.063 Step Time 9996000 19992.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34723e+03 2.43225e+04 1.79258e+04 1.75376e+02 3.40859e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56055e+04 -2.41810e+03 -2.58400e+05 6.22452e+02 -1.44411e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53111e+04 -8.90995e+04 2.91819e+05 2.96057e+02 6.55704e+01 Constr. rmsd 3.06397e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 9996999 vol min/aver 0.352! load imb.: force 7.4% pme mesh/force 1.122 Step Time 9997000 19994.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35719e+03 2.44976e+04 1.80624e+04 1.72434e+02 3.32983e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56338e+04 -3.31287e+03 -2.57966e+05 6.23181e+02 -1.44602e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50151e+04 -8.95870e+04 2.91935e+05 2.94472e+02 -4.06503e+02 Constr. rmsd 2.84614e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9997999 vol min/aver 0.341! load imb.: force 9.9% pme mesh/force 1.107 Step Time 9998000 19996.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52134e+03 2.44149e+04 1.80947e+04 1.75938e+02 3.46467e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57945e+04 -2.88082e+03 -2.58036e+05 5.95621e+02 -1.43856e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55771e+04 -8.82786e+04 2.92056e+05 2.97480e+02 -2.41830e+02 Constr. rmsd 3.02482e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9998999 vol min/aver 0.346! load imb.: force 11.1% pme mesh/force 1.101 Step Time 9999000 19998.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57057e+03 2.43811e+04 1.81139e+04 1.64061e+02 3.39704e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57840e+04 -3.06181e+03 -2.57879e+05 6.27329e+02 -1.43903e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50465e+04 -8.88560e+04 2.91817e+05 2.94641e+02 -6.17557e+02 Constr. rmsd 3.00446e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9999999 vol min/aver 0.333! load imb.: force 11.4% pme mesh/force 1.045 Step Time 10000000 20000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40555e+03 2.42863e+04 1.78954e+04 1.94321e+02 3.38868e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57642e+04 -2.79032e+03 -2.58064e+05 6.60479e+02 -1.44260e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56470e+04 -8.86130e+04 2.91916e+05 2.97855e+02 -4.25791e+02 Constr. rmsd 3.06214e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10000999 vol min/aver 0.341! load imb.: force 11.2% pme mesh/force 1.130 Step Time 10001000 20002.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40904e+03 2.45409e+04 1.78963e+04 1.87334e+02 3.41350e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58997e+04 -2.03658e+03 -2.59108e+05 6.32372e+02 -1.44166e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59697e+04 -8.81958e+04 2.92050e+05 2.99582e+02 2.19820e+02 Constr. rmsd 3.06431e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10001999 vol min/aver 0.342! load imb.: force 12.4% pme mesh/force 1.120 Step Time 10002000 20004.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31915e+03 2.46737e+04 1.80826e+04 1.86281e+02 3.47318e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56955e+04 -2.22156e+03 -2.58542e+05 6.06729e+02 -1.43727e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52227e+04 -8.85042e+04 2.92076e+05 2.95584e+02 4.79238e+02 Constr. rmsd 2.94582e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 10002999 vol min/aver 0.344! load imb.: force 10.9% pme mesh/force 1.066 Step Time 10003000 20006.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58857e+03 2.44445e+04 1.80317e+04 1.74650e+02 3.27374e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57502e+04 -2.44656e+03 -2.58098e+05 6.26135e+02 -1.43655e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56530e+04 -8.80017e+04 2.92113e+05 2.97887e+02 -5.42909e+02 Constr. rmsd 2.95443e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 10003999 vol min/aver 0.332! load imb.: force 10.0% pme mesh/force 1.093 Step Time 10004000 20008.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48401e+03 2.38046e+04 1.80576e+04 2.06373e+02 3.38181e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60346e+04 -1.94364e+03 -2.59476e+05 6.50766e+02 -1.44800e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56428e+04 -8.91575e+04 2.92087e+05 2.97832e+02 -3.71569e+02 Constr. rmsd 3.01219e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 10004999 vol min/aver 0.345! load imb.: force 10.8% pme mesh/force 1.100 Step Time 10005000 20010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63575e+03 2.41622e+04 1.82120e+04 2.02679e+02 3.41033e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59445e+04 -2.50156e+03 -2.58750e+05 6.52117e+02 -1.44032e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56577e+04 -8.83746e+04 2.91932e+05 2.97912e+02 -5.68910e+02 Constr. rmsd 2.97085e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10005999 vol min/aver 0.338! load imb.: force 9.2% pme mesh/force 1.103 Step Time 10006000 20012.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64160e+03 2.47489e+04 1.78924e+04 1.89708e+02 3.50642e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58158e+04 -2.47639e+03 -2.58297e+05 6.44568e+02 -1.43334e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52694e+04 -8.80642e+04 2.92082e+05 2.95833e+02 2.29576e+02 Constr. rmsd 2.97073e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 10006999 vol min/aver 0.355! load imb.: force 11.8% pme mesh/force 1.097 Step Time 10007000 20014.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49991e+03 2.47606e+04 1.79513e+04 1.76058e+02 3.36635e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57638e+04 -2.17797e+03 -2.58596e+05 6.51054e+02 -1.43604e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55612e+04 -8.80433e+04 2.92072e+05 2.97395e+02 7.15764e+01 Constr. rmsd 2.97333e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10007999 vol min/aver 0.332! load imb.: force 11.9% pme mesh/force 1.124 Step Time 10008000 20016.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48482e+03 2.41127e+04 1.81144e+04 1.63069e+02 3.39189e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59756e+04 -1.92598e+03 -2.59787e+05 6.24709e+02 -1.44846e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47081e+04 -9.01381e+04 2.92026e+05 2.92829e+02 2.04857e+02 Constr. rmsd 2.98190e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10008999 vol min/aver 0.338! load imb.: force 10.4% pme mesh/force 1.149 Step Time 10009000 20018.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46484e+03 2.41911e+04 1.78912e+04 1.63107e+02 3.47803e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58135e+04 -2.09702e+03 -2.59009e+05 5.98392e+02 -1.44506e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56495e+04 -8.88567e+04 2.92177e+05 2.97868e+02 1.66350e+02 Constr. rmsd 2.91731e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10009999 vol min/aver 0.333! load imb.: force 11.0% pme mesh/force 1.107 Step Time 10010000 20020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49041e+03 2.43345e+04 1.81320e+04 1.95738e+02 3.53394e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59629e+04 -2.26377e+03 -2.58602e+05 6.22538e+02 -1.43594e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56597e+04 -8.79340e+04 2.92288e+05 2.97923e+02 2.82612e+02 Constr. rmsd 3.06063e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10010999 vol min/aver 0.325! load imb.: force 9.9% pme mesh/force 1.119 Step Time 10011000 20022.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55970e+03 2.45886e+04 1.80994e+04 2.11609e+02 3.44908e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55537e+04 -2.51428e+03 -2.57841e+05 6.05197e+02 -1.43288e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63108e+04 -8.69774e+04 2.92302e+05 3.01408e+02 9.31675e+00 Constr. rmsd 3.06590e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 10011999 vol min/aver 0.339! load imb.: force 11.0% pme mesh/force 1.125 Step Time 10012000 20024.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46841e+03 2.45439e+04 1.80489e+04 2.53425e+02 3.46876e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58591e+04 -2.35074e+03 -2.58278e+05 6.51154e+02 -1.43335e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56108e+04 -8.77240e+04 2.92292e+05 2.97661e+02 2.27003e+02 Constr. rmsd 3.02061e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10012999 vol min/aver 0.328! load imb.: force 12.5% pme mesh/force 1.082 Step Time 10013000 20026.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43208e+03 2.47617e+04 1.80028e+04 1.85680e+02 3.43395e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57896e+04 -2.89707e+03 -2.57486e+05 6.11767e+02 -1.43166e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55477e+04 -8.76179e+04 2.92361e+05 2.97323e+02 2.78892e+02 Constr. rmsd 2.99610e-06 DD step 10013999 vol min/aver 0.345 load imb.: force 10.8% pme mesh/force 1.111 Step Time 10014000 20028.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52990e+03 2.45401e+04 1.81656e+04 1.86581e+02 3.40161e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56074e+04 -2.59229e+03 -2.57817e+05 6.12401e+02 -1.43366e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55973e+04 -8.77684e+04 2.92439e+05 2.97589e+02 -4.07735e+01 Constr. rmsd 3.10309e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10014999 vol min/aver 0.334! load imb.: force 9.4% pme mesh/force 1.084 Step Time 10015000 20030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41364e+03 2.44796e+04 1.81974e+04 1.65726e+02 3.46282e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58104e+04 -1.87248e+03 -2.59009e+05 6.09419e+02 -1.43742e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54526e+04 -8.82897e+04 2.92506e+05 2.96814e+02 4.68615e+02 Constr. rmsd 3.05106e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 10015999 vol min/aver 0.343! load imb.: force 12.8% pme mesh/force 1.086 Step Time 10016000 20032.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56251e+03 2.38770e+04 1.79407e+04 1.87185e+02 3.36989e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56210e+04 -2.42266e+03 -2.58337e+05 6.12972e+02 -1.44588e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48340e+04 -8.97544e+04 2.92624e+05 2.93503e+02 -2.90743e+02 Constr. rmsd 3.09060e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10016999 vol min/aver 0.333! load imb.: force 8.8% pme mesh/force 1.090 Step Time 10017000 20034.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47895e+03 2.44672e+04 1.80376e+04 2.16419e+02 3.53103e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58477e+04 -2.36910e+03 -2.58561e+05 6.39062e+02 -1.43712e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43815e+04 -8.93305e+04 2.92586e+05 2.91081e+02 2.32541e+02 Constr. rmsd 2.97361e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10017999 vol min/aver 0.337! load imb.: force 10.7% pme mesh/force 1.095 Step Time 10018000 20036.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43148e+03 2.42397e+04 1.80445e+04 1.76938e+02 3.43303e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59872e+04 -2.43306e+03 -2.58402e+05 6.02547e+02 -1.43919e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55768e+04 -8.83424e+04 2.92468e+05 2.97479e+02 1.99813e+02 Constr. rmsd 3.10925e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10018999 vol min/aver 0.323! load imb.: force 11.4% pme mesh/force 1.125 Step Time 10019000 20038.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43748e+03 2.42990e+04 1.79200e+04 1.67958e+02 3.39313e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56967e+04 -2.79511e+03 -2.57962e+05 6.20299e+02 -1.44222e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51879e+04 -8.90346e+04 2.92318e+05 2.95397e+02 -3.27088e+02 Constr. rmsd 2.95787e-06 DD step 10019999 vol min/aver 0.319 load imb.: force 9.9% pme mesh/force 1.099 Step Time 10020000 20040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28590e+03 2.44048e+04 1.78429e+04 1.90845e+02 3.36960e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58906e+04 -1.93452e+03 -2.59118e+05 5.88541e+02 -1.44479e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55734e+04 -8.89060e+04 2.92324e+05 2.97461e+02 -4.66868e+01 Constr. rmsd 2.83306e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10020999 vol min/aver 0.318! load imb.: force 9.8% pme mesh/force 1.110 Step Time 10021000 20042.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50329e+03 2.45698e+04 1.78607e+04 1.72433e+02 3.32064e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57879e+04 -2.14633e+03 -2.58431e+05 6.60175e+02 -1.43702e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52132e+04 -8.84890e+04 2.92449e+05 2.95533e+02 -4.80211e+02 Constr. rmsd 3.02618e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10021999 vol min/aver 0.334! load imb.: force 11.7% pme mesh/force 1.106 Step Time 10022000 20044.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61473e+03 2.44788e+04 1.80107e+04 2.11299e+02 3.38199e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57576e+04 -2.53771e+03 -2.58086e+05 6.46773e+02 -1.43522e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58594e+04 -8.76629e+04 2.92452e+05 2.98991e+02 -6.75995e+01 Constr. rmsd 3.03327e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10022999 vol min/aver 0.306! load imb.: force 13.8% pme mesh/force 1.147 Step Time 10023000 20046.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52513e+03 2.45340e+04 1.81049e+04 1.94972e+02 3.53099e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61101e+04 -9.38600e+02 -2.59762e+05 6.22731e+02 -1.43077e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58664e+04 -8.72108e+04 2.92499e+05 2.99029e+02 -6.11631e+01 Constr. rmsd 3.03618e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10023999 vol min/aver 0.315! load imb.: force 11.7% pme mesh/force 1.103 Step Time 10024000 20048.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51140e+03 2.46691e+04 1.80835e+04 1.65188e+02 3.43140e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57398e+04 -1.95048e+03 -2.58685e+05 6.81556e+02 -1.43354e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52968e+04 -8.80572e+04 2.92607e+05 2.95980e+02 -2.05633e+02 Constr. rmsd 2.93217e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10024999 vol min/aver 0.330! load imb.: force 8.9% pme mesh/force 1.086 Step Time 10025000 20050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46703e+03 2.44303e+04 1.79220e+04 1.55195e+02 3.41813e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57897e+04 -2.85794e+03 -2.57687e+05 6.55133e+02 -1.43708e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56014e+04 -8.81060e+04 2.92619e+05 2.97611e+02 -3.31916e+02 Constr. rmsd 2.98676e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 10025999 vol min/aver 0.321! load imb.: force 10.2% pme mesh/force 1.124 Step Time 10026000 20052.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45877e+03 2.43653e+04 1.80161e+04 1.45251e+02 3.39940e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57980e+04 -2.54415e+03 -2.58476e+05 6.44648e+02 -1.44192e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46466e+04 -8.95458e+04 2.92693e+05 2.92500e+02 -3.44277e+02 Constr. rmsd 3.03315e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10026999 vol min/aver 0.339! load imb.: force 13.8% pme mesh/force 1.116 Step Time 10027000 20054.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35641e+03 2.43901e+04 1.81108e+04 1.82965e+02 3.43340e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57181e+04 -2.23450e+03 -2.58855e+05 5.84587e+02 -1.44314e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53222e+04 -8.89914e+04 2.92814e+05 2.96116e+02 2.41280e+02 Constr. rmsd 2.90245e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10027999 vol min/aver 0.311! load imb.: force 7.9% pme mesh/force 1.112 Step Time 10028000 20056.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48567e+03 2.44239e+04 1.81537e+04 2.01563e+02 3.36388e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57290e+04 -2.93440e+03 -2.57841e+05 6.09757e+02 -1.43808e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53555e+04 -8.84524e+04 2.92934e+05 2.96294e+02 -7.58904e+01 Constr. rmsd 3.11430e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 10028999 vol min/aver 0.327! load imb.: force 10.6% pme mesh/force 1.086 Step Time 10029000 20058.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59808e+03 2.40679e+04 1.80436e+04 2.03269e+02 3.50766e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58914e+04 -2.43294e+03 -2.59064e+05 6.21661e+02 -1.44563e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55701e+04 -8.89930e+04 2.93131e+05 2.97443e+02 2.14758e+02 Constr. rmsd 3.05804e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10029999 vol min/aver 0.337! load imb.: force 9.4% pme mesh/force 1.107 Step Time 10030000 20060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52974e+03 2.43709e+04 1.81108e+04 2.19830e+02 3.40579e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56759e+04 -2.18355e+03 -2.59216e+05 6.00306e+02 -1.44486e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53646e+04 -8.91214e+04 2.93084e+05 2.96343e+02 1.18540e+02 Constr. rmsd 2.95935e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10030999 vol min/aver 0.332! load imb.: force 9.0% pme mesh/force 1.139 Step Time 10031000 20062.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52914e+03 2.44798e+04 1.80521e+04 1.78898e+02 3.41268e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59699e+04 -2.67439e+03 -2.58488e+05 6.20360e+02 -1.43920e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47298e+04 -8.91902e+04 2.93079e+05 2.92945e+02 -2.53617e+02 Constr. rmsd 2.91211e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10031999 vol min/aver 0.344! load imb.: force 11.0% pme mesh/force 1.124 Step Time 10032000 20064.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53822e+03 2.43854e+04 1.79070e+04 1.76072e+02 3.40510e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59149e+04 -2.55048e+03 -2.58990e+05 6.16953e+02 -1.44596e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53036e+04 -8.92928e+04 2.93103e+05 2.96017e+02 -4.18492e+02 Constr. rmsd 2.98257e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10032999 vol min/aver 0.340! load imb.: force 6.8% pme mesh/force 1.085 Step Time 10033000 20066.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70540e+03 2.44545e+04 1.79286e+04 1.77498e+02 3.42046e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57241e+04 -1.99710e+03 -2.59329e+05 6.14124e+02 -1.44301e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48872e+04 -8.94139e+04 2.93306e+05 2.93788e+02 -2.53839e+02 Constr. rmsd 2.92474e-06 DD step 10033999 vol min/aver 0.313 load imb.: force 11.6% pme mesh/force 1.091 Step Time 10034000 20068.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42287e+03 2.43629e+04 1.80702e+04 2.27537e+02 3.37405e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57256e+04 -2.08356e+03 -2.59366e+05 6.40144e+02 -1.44626e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57143e+04 -8.89121e+04 2.93382e+05 2.98215e+02 2.70423e+02 Constr. rmsd 3.03690e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10034999 vol min/aver 0.307! load imb.: force 9.7% pme mesh/force 1.105 Step Time 10035000 20070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43936e+03 2.43705e+04 1.79536e+04 1.61668e+02 3.39667e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61280e+04 -1.98395e+03 -2.59193e+05 5.89516e+02 -1.44138e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50615e+04 -8.90764e+04 2.93328e+05 2.94721e+02 2.68514e+02 Constr. rmsd 3.05097e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10035999 vol min/aver 0.303! load imb.: force 9.5% pme mesh/force 1.097 Step Time 10036000 20072.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44428e+03 2.40793e+04 1.80755e+04 1.70172e+02 3.44188e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60986e+04 -1.68121e+03 -2.59676e+05 6.35502e+02 -1.44412e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47632e+04 -8.96492e+04 2.93210e+05 2.93124e+02 4.50421e+02 Constr. rmsd 2.87105e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10036999 vol min/aver 0.281! load imb.: force 10.4% pme mesh/force 1.067 Step Time 10037000 20074.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40643e+03 2.40074e+04 1.82688e+04 1.65914e+02 3.45620e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58216e+04 -2.23460e+03 -2.59434e+05 6.45056e+02 -1.44897e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50080e+04 -8.98891e+04 2.93376e+05 2.94435e+02 -3.65000e+01 Constr. rmsd 2.89618e-06 DD step 10037999 vol min/aver 0.303 load imb.: force 9.9% pme mesh/force 1.113 Step Time 10038000 20076.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46954e+03 2.43468e+04 1.79957e+04 1.67123e+02 3.37884e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60100e+04 -1.95613e+03 -2.58961e+05 5.94147e+02 -1.43955e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49070e+04 -8.90482e+04 2.93433e+05 2.93894e+02 2.63369e+02 Constr. rmsd 2.93123e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10038999 vol min/aver 0.305! load imb.: force 13.1% pme mesh/force 1.115 Step Time 10039000 20078.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33560e+03 2.46623e+04 1.79226e+04 1.63243e+02 3.46694e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60070e+04 -1.82819e+03 -2.58765e+05 6.43422e+02 -1.43393e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55809e+04 -8.78116e+04 2.93275e+05 2.97501e+02 -3.83395e+00 Constr. rmsd 2.99335e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10039999 vol min/aver 0.314! load imb.: force 12.6% pme mesh/force 1.097 Step Time 10040000 20080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40417e+03 2.47292e+04 1.79863e+04 1.82966e+02 3.44277e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61572e+04 -2.16841e+03 -2.58892e+05 6.20291e+02 -1.43537e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49999e+04 -8.85375e+04 2.93280e+05 2.94391e+02 1.41206e+02 Constr. rmsd 3.00999e-06 DD step 10040999 vol min/aver 0.292 load imb.: force 8.1% pme mesh/force 1.135 Step Time 10041000 20082.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51192e+03 2.39234e+04 1.80918e+04 1.81209e+02 3.40261e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62720e+04 -2.47544e+03 -2.58834e+05 6.07193e+02 -1.44320e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56337e+04 -8.86861e+04 2.93625e+05 2.97783e+02 -5.41503e+01 Constr. rmsd 3.00215e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10041999 vol min/aver 0.290! load imb.: force 9.9% pme mesh/force 1.107 Step Time 10042000 20084.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54677e+03 2.42880e+04 1.81212e+04 2.01071e+02 3.52755e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61282e+04 -1.81467e+03 -2.58589e+05 6.09125e+02 -1.42982e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47803e+04 -8.82014e+04 2.93575e+05 2.93216e+02 1.11994e+02 Constr. rmsd 3.05779e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10042999 vol min/aver 0.328! load imb.: force 9.9% pme mesh/force 1.083 Step Time 10043000 20086.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57913e+03 2.40900e+04 1.81094e+04 1.88741e+02 3.43805e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60623e+04 -2.28317e+03 -2.58923e+05 6.34850e+02 -1.44103e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57240e+04 -8.83794e+04 2.93556e+05 2.98267e+02 -9.23338e+01 Constr. rmsd 2.98527e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10043999 vol min/aver 0.333! load imb.: force 11.4% pme mesh/force 1.086 Step Time 10044000 20088.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48059e+03 2.43446e+04 1.79941e+04 1.68245e+02 3.33115e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61715e+04 -2.27938e+03 -2.59121e+05 5.80191e+02 -1.44330e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52263e+04 -8.91033e+04 2.93688e+05 2.95603e+02 2.42441e+02 Constr. rmsd 3.05325e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10044999 vol min/aver 0.356! load imb.: force 7.6% pme mesh/force 1.141 Step Time 10045000 20090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.17799e+03 2.40262e+04 1.82258e+04 1.83523e+02 3.50783e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59751e+04 -2.03836e+03 -2.58950e+05 5.51939e+02 -1.44340e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54750e+04 -8.88650e+04 2.93770e+05 2.96934e+02 5.97788e+02 Constr. rmsd 3.05460e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10045999 vol min/aver 0.331! load imb.: force 9.4% pme mesh/force 1.100 Step Time 10046000 20092.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51146e+03 2.44921e+04 1.82424e+04 1.69622e+02 3.44470e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59584e+04 -2.11558e+03 -2.59484e+05 5.90162e+02 -1.44191e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56686e+04 -8.85221e+04 2.93853e+05 2.97970e+02 -2.38319e+01 Constr. rmsd 2.97971e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10046999 vol min/aver 0.338! load imb.: force 9.1% pme mesh/force 1.145 Step Time 10047000 20094.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57424e+03 2.43282e+04 1.82041e+04 2.59186e+02 3.59426e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64027e+04 -2.37362e+03 -2.59216e+05 5.71253e+02 -1.43655e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52659e+04 -8.83895e+04 2.93981e+05 2.95815e+02 3.47768e+02 Constr. rmsd 3.00059e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10047999 vol min/aver 0.331! load imb.: force 12.4% pme mesh/force 1.117 Step Time 10048000 20096.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49769e+03 2.40926e+04 1.81047e+04 1.47384e+02 3.51410e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60893e+04 -2.18109e+03 -2.58824e+05 6.11905e+02 -1.43948e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56772e+04 -8.82704e+04 2.93889e+05 2.98016e+02 7.18062e+01 Constr. rmsd 2.93816e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10048999 vol min/aver 0.343! load imb.: force 8.1% pme mesh/force 1.125 Step Time 10049000 20098.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60237e+03 2.42277e+04 1.78883e+04 1.94479e+02 3.41431e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59497e+04 -1.92530e+03 -2.59476e+05 5.91543e+02 -1.44533e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46002e+04 -8.99324e+04 2.93803e+05 2.92252e+02 9.72200e+01 Constr. rmsd 2.96291e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10049999 vol min/aver 0.336! load imb.: force 9.7% pme mesh/force 1.097 Step Time 10050000 20100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47622e+03 2.42657e+04 1.80149e+04 1.84898e+02 3.53807e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61148e+04 -3.22246e+03 -2.58860e+05 6.07086e+02 -1.44881e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54125e+04 -8.94683e+04 2.94044e+05 2.96600e+02 -3.49307e+01 Constr. rmsd 3.10079e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10050999 vol min/aver 0.320! load imb.: force 11.3% pme mesh/force 1.075 Step Time 10051000 20102.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.17336e+03 2.42860e+04 1.80990e+04 1.97925e+02 3.47094e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59643e+04 -2.06837e+03 -2.59074e+05 5.85344e+02 -1.44366e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46861e+04 -8.96795e+04 2.94077e+05 2.92712e+02 3.94681e+02 Constr. rmsd 3.00203e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10051999 vol min/aver 0.322! load imb.: force 8.1% pme mesh/force 1.160 Step Time 10052000 20104.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57958e+03 2.43036e+04 1.78668e+04 1.57005e+02 3.42337e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60701e+04 -2.04734e+03 -2.59547e+05 6.60250e+02 -1.44534e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51069e+04 -8.94267e+04 2.93962e+05 2.94964e+02 -1.01569e+02 Constr. rmsd 2.93968e-06 DD step 10052999 vol min/aver 0.327 load imb.: force 9.3% pme mesh/force 1.065 Step Time 10053000 20106.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33306e+03 2.44688e+04 1.78966e+04 1.30322e+02 3.47250e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60597e+04 -1.58235e+03 -2.59347e+05 6.01569e+02 -1.43967e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55146e+04 -8.84522e+04 2.93889e+05 2.97146e+02 5.31966e+02 Constr. rmsd 2.90394e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10053999 vol min/aver 0.349! load imb.: force 8.2% pme mesh/force 1.176 Step Time 10054000 20108.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56589e+03 2.43005e+04 1.79836e+04 1.87060e+02 3.49326e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59925e+04 -3.02365e+03 -2.58075e+05 5.80599e+02 -1.43995e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55355e+04 -8.84595e+04 2.93990e+05 2.97258e+02 -9.73610e+01 Constr. rmsd 3.04371e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 10054999 vol min/aver 0.347! load imb.: force 10.5% pme mesh/force 1.093 Step Time 10055000 20110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55306e+03 2.41772e+04 1.79323e+04 1.82896e+02 3.53492e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61499e+04 -2.66890e+03 -2.58416e+05 6.30464e+02 -1.43925e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50425e+04 -8.88821e+04 2.93975e+05 2.94619e+02 2.60935e+02 Constr. rmsd 3.03983e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10055999 vol min/aver 0.352! load imb.: force 9.4% pme mesh/force 1.087 Step Time 10056000 20112.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34293e+03 2.41156e+04 1.77204e+04 1.78406e+02 3.44557e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58601e+04 -2.32630e+03 -2.59278e+05 6.15608e+02 -1.45326e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54095e+04 -8.99162e+04 2.93986e+05 2.96583e+02 1.63268e+02 Constr. rmsd 2.98171e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 10056999 vol min/aver 0.358! load imb.: force 10.8% pme mesh/force 1.095 Step Time 10057000 20114.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35377e+03 2.40871e+04 1.77875e+04 1.87318e+02 3.42640e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60969e+04 -2.05393e+03 -2.59375e+05 5.88115e+02 -1.44902e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55277e+04 -8.93744e+04 2.94028e+05 2.97216e+02 7.02912e+01 Constr. rmsd 2.87542e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10057999 vol min/aver 0.344! load imb.: force 13.7% pme mesh/force 1.084 Step Time 10058000 20116.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38753e+03 2.43472e+04 1.79551e+04 1.49224e+02 3.57346e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62671e+04 -2.14016e+03 -2.59005e+05 6.52819e+02 -1.43812e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52096e+04 -8.86026e+04 2.93954e+05 2.95514e+02 1.68145e+02 Constr. rmsd 3.00793e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10058999 vol min/aver 0.338! load imb.: force 7.9% pme mesh/force 1.097 Step Time 10059000 20118.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61467e+03 2.46517e+04 1.78337e+04 1.34420e+02 3.41103e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58815e+04 -1.96470e+03 -2.59407e+05 6.27543e+02 -1.44217e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52894e+04 -8.89279e+04 2.94060e+05 2.95941e+02 2.41448e+02 Constr. rmsd 2.96928e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10059999 vol min/aver 0.344! load imb.: force 10.6% pme mesh/force 1.063 Step Time 10060000 20120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52631e+03 2.46799e+04 1.77340e+04 2.16167e+02 3.44186e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59695e+04 -1.79627e+03 -2.59230e+05 5.92939e+02 -1.43866e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50147e+04 -8.88513e+04 2.93993e+05 2.94470e+02 5.27408e+01 Constr. rmsd 3.14215e-06 DD step 10060999 vol min/aver 0.333 load imb.: force 8.5% pme mesh/force 1.177 Step Time 10061000 20122.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50486e+03 2.45122e+04 1.77712e+04 1.73314e+02 3.29503e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59170e+04 -2.52954e+03 -2.58777e+05 5.99783e+02 -1.44533e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47804e+04 -8.97529e+04 2.94090e+05 2.93216e+02 -3.32667e+02 Constr. rmsd 3.03772e-06 DD step 10061999 vol min/aver 0.344 load imb.: force 9.6% pme mesh/force 1.123 Step Time 10062000 20124.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47453e+03 2.42391e+04 1.78571e+04 2.07471e+02 3.45605e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61709e+04 -3.08262e+03 -2.58951e+05 6.32714e+02 -1.44995e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50291e+04 -8.99664e+04 2.94139e+05 2.94547e+02 -5.25979e+02 Constr. rmsd 2.85484e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10062999 vol min/aver 0.337! load imb.: force 10.1% pme mesh/force 1.078 Step Time 10063000 20126.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36659e+03 2.44432e+04 1.78853e+04 1.97645e+02 3.44323e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58561e+04 -2.09515e+03 -2.59667e+05 6.38321e+02 -1.44932e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51391e+04 -8.97928e+04 2.94388e+05 2.95136e+02 -2.69096e+02 Constr. rmsd 2.99210e-06 DD step 10063999 vol min/aver 0.343 load imb.: force 9.6% pme mesh/force 1.119 Step Time 10064000 20128.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27200e+03 2.41919e+04 1.78250e+04 2.13363e+02 3.42850e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59728e+04 -2.42480e+03 -2.60014e+05 6.11344e+02 -1.45924e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53510e+04 -9.05728e+04 2.94409e+05 2.96270e+02 -2.48801e+02 Constr. rmsd 3.07607e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10064999 vol min/aver 0.343! load imb.: force 13.4% pme mesh/force 1.093 Step Time 10065000 20130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54160e+03 2.42620e+04 1.78521e+04 1.81418e+02 3.52056e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57762e+04 -2.27600e+03 -2.59178e+05 6.06122e+02 -1.44714e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54921e+04 -8.92219e+04 2.94463e+05 2.97026e+02 1.54614e+02 Constr. rmsd 3.05127e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10065999 vol min/aver 0.341! load imb.: force 12.7% pme mesh/force 1.051 Step Time 10066000 20132.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47092e+03 2.38511e+04 1.79600e+04 1.90136e+02 3.47225e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60431e+04 -2.54971e+03 -2.59400e+05 6.36055e+02 -1.45326e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60287e+04 -8.92970e+04 2.94376e+05 2.99898e+02 4.89360e-01 Constr. rmsd 2.89116e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10066999 vol min/aver 0.336! load imb.: force 9.5% pme mesh/force 1.114 Step Time 10067000 20134.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31300e+03 2.42854e+04 1.79564e+04 1.81800e+02 3.39186e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62611e+04 -2.37469e+03 -2.59018e+05 6.12659e+02 -1.44390e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48825e+04 -8.95075e+04 2.94427e+05 2.93763e+02 3.59312e+02 Constr. rmsd 3.02773e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 10067999 vol min/aver 0.333! load imb.: force 9.8% pme mesh/force 1.131 Step Time 10068000 20136.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38754e+03 2.40259e+04 1.80366e+04 1.85058e+02 3.50310e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59789e+04 -3.15908e+03 -2.58826e+05 6.37770e+02 -1.45230e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58086e+04 -8.94212e+04 2.94494e+05 2.98719e+02 -1.82536e+02 Constr. rmsd 3.00102e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10068999 vol min/aver 0.336! load imb.: force 13.0% pme mesh/force 1.053 Step Time 10069000 20138.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48973e+03 2.45028e+04 1.81318e+04 1.64616e+02 3.44538e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60691e+04 -2.98698e+03 -2.58416e+05 6.53401e+02 -1.43946e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46090e+04 -8.93369e+04 2.94584e+05 2.92299e+02 -7.83339e+02 Constr. rmsd 3.00267e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 10069999 vol min/aver 0.352! load imb.: force 10.8% pme mesh/force 1.129 Step Time 10070000 20140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59551e+03 2.44505e+04 1.80646e+04 1.92381e+02 3.44226e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59805e+04 -2.69544e+03 -2.59107e+05 6.44788e+02 -1.44432e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55793e+04 -8.88530e+04 2.94615e+05 2.97492e+02 -3.95077e+02 Constr. rmsd 2.98972e-06 DD step 10070999 vol min/aver 0.329 load imb.: force 11.2% pme mesh/force 1.124 Step Time 10071000 20142.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64642e+03 2.44158e+04 1.78087e+04 1.81785e+02 3.46018e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62050e+04 -1.76854e+03 -2.59570e+05 6.13304e+02 -1.44007e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47017e+04 -8.93057e+04 2.94720e+05 2.92795e+02 3.64866e+02 Constr. rmsd 2.90880e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 10071999 vol min/aver 0.331! load imb.: force 11.1% pme mesh/force 1.077 Step Time 10072000 20144.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32923e+03 2.41487e+04 1.80795e+04 2.08824e+02 3.45861e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61490e+04 -2.27265e+03 -2.59638e+05 5.69048e+02 -1.44968e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50908e+04 -8.98767e+04 2.94959e+05 2.94878e+02 1.19607e+02 Constr. rmsd 3.00509e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10072999 vol min/aver 0.339! load imb.: force 12.2% pme mesh/force 1.070 Step Time 10073000 20146.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59453e+03 2.43731e+04 1.78901e+04 2.05754e+02 3.33941e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61429e+04 -2.37558e+03 -2.59536e+05 6.26419e+02 -1.44739e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48625e+04 -8.98766e+04 2.94885e+05 2.93655e+02 -1.78521e+02 Constr. rmsd 3.01123e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10073999 vol min/aver 0.335! load imb.: force 9.5% pme mesh/force 1.099 Step Time 10074000 20148.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51038e+03 2.44921e+04 1.78729e+04 1.88508e+02 3.36525e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61380e+04 -2.40511e+03 -2.59368e+05 5.94678e+02 -1.44611e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52726e+04 -8.93381e+04 2.94952e+05 2.95851e+02 -2.52015e+02 Constr. rmsd 2.97119e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10074999 vol min/aver 0.339! load imb.: force 8.1% pme mesh/force 1.089 Step Time 10075000 20150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39847e+03 2.39017e+04 1.79341e+04 1.93453e+02 3.36471e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62412e+04 -2.51345e+03 -2.59425e+05 6.11682e+02 -1.45293e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48927e+04 -9.04007e+04 2.94937e+05 2.93817e+02 2.53384e+02 Constr. rmsd 2.90121e-06 DD step 10075999 vol min/aver 0.335 load imb.: force 11.9% pme mesh/force 1.055 Step Time 10076000 20152.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39422e+03 2.41420e+04 1.78856e+04 1.75666e+02 3.46303e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62272e+04 -2.23257e+03 -2.59351e+05 6.33888e+02 -1.44662e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49097e+04 -8.97520e+04 2.94910e+05 2.93908e+02 -1.49902e+02 Constr. rmsd 3.11116e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10076999 vol min/aver 0.322! load imb.: force 8.2% pme mesh/force 1.096 Step Time 10077000 20154.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61388e+03 2.46969e+04 1.79914e+04 2.09621e+02 3.40690e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65188e+04 -2.26019e+03 -2.59636e+05 6.23539e+02 -1.43836e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64011e+04 -8.74345e+04 2.94883e+05 3.01891e+02 -2.93561e+02 Constr. rmsd 3.01292e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10077999 vol min/aver 0.330! load imb.: force 9.1% pme mesh/force 1.146 Step Time 10078000 20156.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44114e+03 2.45127e+04 1.79221e+04 1.75634e+02 3.51820e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62277e+04 -2.36266e+03 -2.58396e+05 6.19375e+02 -1.43342e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52446e+04 -8.80974e+04 2.94797e+05 2.95701e+02 -2.07370e+02 Constr. rmsd 2.89481e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10078999 vol min/aver 0.335! load imb.: force 10.3% pme mesh/force 1.087 Step Time 10079000 20158.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37360e+03 2.46073e+04 1.79599e+04 2.16895e+02 3.47074e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62313e+04 -1.49618e+03 -2.59052e+05 6.42432e+02 -1.43046e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52543e+04 -8.77918e+04 2.94960e+05 2.95753e+02 7.98571e+02 Constr. rmsd 3.01692e-06 DD step 10079999 vol min/aver 0.318 load imb.: force 13.5% pme mesh/force 1.084 Step Time 10080000 20160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45356e+03 2.42459e+04 1.79055e+04 2.11557e+02 3.45493e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61678e+04 -2.24376e+03 -2.58868e+05 6.29417e+02 -1.44043e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49453e+04 -8.90975e+04 2.94900e+05 2.94099e+02 8.33530e+01 Constr. rmsd 2.92585e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 10080999 vol min/aver 0.329! load imb.: force 11.4% pme mesh/force 1.088 Step Time 10081000 20162.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38100e+03 2.42972e+04 1.79369e+04 1.66306e+02 3.40628e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60502e+04 -1.56179e+03 -2.59490e+05 6.59107e+02 -1.44155e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54705e+04 -8.86845e+04 2.94977e+05 2.96910e+02 3.06027e+02 Constr. rmsd 3.08473e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10081999 vol min/aver 0.318! load imb.: force 12.5% pme mesh/force 1.114 Step Time 10082000 20164.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64977e+03 2.41463e+04 1.79716e+04 1.90035e+02 3.47616e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61971e+04 -2.37910e+03 -2.59439e+05 6.76332e+02 -1.44511e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51511e+04 -8.93601e+04 2.95288e+05 2.95200e+02 -4.38359e+01 Constr. rmsd 3.01252e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10082999 vol min/aver 0.312! load imb.: force 8.4% pme mesh/force 1.068 Step Time 10083000 20166.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51899e+03 2.45908e+04 1.79886e+04 1.91238e+02 3.49476e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60815e+04 -2.88349e+03 -2.58482e+05 6.25827e+02 -1.43874e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56996e+04 -8.81746e+04 2.95202e+05 2.98136e+02 -3.61306e+02 Constr. rmsd 3.10442e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10083999 vol min/aver 0.310! load imb.: force 8.8% pme mesh/force 1.126 Step Time 10084000 20168.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42054e+03 2.39807e+04 1.78754e+04 1.83782e+02 3.43732e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61995e+04 -2.06558e+03 -2.59429e+05 6.53566e+02 -1.44744e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46462e+04 -9.00976e+04 2.95254e+05 2.92498e+02 4.48762e+00 Constr. rmsd 2.90498e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 10084999 vol min/aver 0.326! load imb.: force 11.5% pme mesh/force 1.110 Step Time 10085000 20170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67431e+03 2.41075e+04 1.77375e+04 2.06880e+02 3.37521e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65056e+04 -1.66340e+03 -2.60409e+05 5.96284e+02 -1.44869e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45112e+04 -9.03576e+04 2.95391e+05 2.91775e+02 -8.41033e+01 Constr. rmsd 3.03790e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10085999 vol min/aver 0.334! load imb.: force 13.1% pme mesh/force 1.073 Step Time 10086000 20172.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48774e+03 2.47428e+04 1.78688e+04 2.27961e+02 3.51853e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61235e+04 -1.73664e+03 -2.59375e+05 6.51001e+02 -1.43492e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55269e+04 -8.79648e+04 2.95408e+05 2.97212e+02 4.87463e+02 Constr. rmsd 2.93038e-06 DD step 10086999 vol min/aver 0.338 load imb.: force 15.3% pme mesh/force 1.083 Step Time 10087000 20174.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61660e+03 2.45637e+04 1.77042e+04 1.81167e+02 3.48565e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61207e+04 -1.69082e+03 -2.59250e+05 6.55551e+02 -1.43613e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49774e+04 -8.86356e+04 2.95363e+05 2.94271e+02 6.64450e+02 Constr. rmsd 2.89283e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10087999 vol min/aver 0.313! load imb.: force 11.6% pme mesh/force 1.100 Step Time 10088000 20176.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42355e+03 2.44285e+04 1.77096e+04 2.05664e+02 3.39766e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60119e+04 -2.29024e+03 -2.59080e+05 6.23859e+02 -1.44569e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57629e+04 -8.88063e+04 2.95226e+05 2.98475e+02 -2.46071e+02 Constr. rmsd 3.10699e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10088999 vol min/aver 0.318! load imb.: force 10.3% pme mesh/force 1.094 Step Time 10089000 20178.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43603e+03 2.40901e+04 1.77314e+04 2.03300e+02 3.50436e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61635e+04 -1.29488e+03 -2.60186e+05 6.09420e+02 -1.44742e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57678e+04 -8.89746e+04 2.95477e+05 2.98501e+02 2.81355e+02 Constr. rmsd 2.97061e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10089999 vol min/aver 0.320! load imb.: force 9.4% pme mesh/force 1.129 Step Time 10090000 20180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38889e+03 2.45294e+04 1.78188e+04 1.78333e+02 3.46331e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61350e+04 -2.09806e+03 -2.59268e+05 6.15536e+02 -1.44236e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54781e+04 -8.87583e+04 2.95453e+05 2.96951e+02 1.72734e+02 Constr. rmsd 2.97647e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10090999 vol min/aver 0.315! load imb.: force 13.5% pme mesh/force 1.086 Step Time 10091000 20182.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45934e+03 2.39124e+04 1.78478e+04 1.75519e+02 3.52021e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64219e+04 -1.96605e+03 -2.59997e+05 6.08093e+02 -1.45018e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47600e+04 -9.02578e+04 2.95569e+05 2.93107e+02 2.18251e+02 Constr. rmsd 3.02300e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10091999 vol min/aver 0.319! load imb.: force 9.5% pme mesh/force 1.101 Step Time 10092000 20184.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52233e+03 2.43477e+04 1.79796e+04 1.54786e+02 3.37135e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64143e+04 -2.37406e+03 -2.59810e+05 6.02254e+02 -1.44791e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50599e+04 -8.97314e+04 2.95718e+05 2.94712e+02 -2.02581e+02 Constr. rmsd 2.94208e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10092999 vol min/aver 0.304! load imb.: force 12.9% pme mesh/force 1.116 Step Time 10093000 20186.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47207e+03 2.42761e+04 1.79446e+04 1.77465e+02 3.37358e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64191e+04 -2.29119e+03 -2.60113e+05 5.61284e+02 -1.45180e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54456e+04 -8.97346e+04 2.95607e+05 2.96777e+02 1.35877e+02 Constr. rmsd 3.06939e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 10093999 vol min/aver 0.303! load imb.: force 8.1% pme mesh/force 1.082 Step Time 10094000 20188.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40442e+03 2.41018e+04 1.79525e+04 1.89078e+02 3.60843e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62235e+04 -2.74296e+03 -2.58765e+05 6.34756e+02 -1.44394e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49150e+04 -8.94786e+04 2.95611e+05 2.93937e+02 2.76565e+02 Constr. rmsd 2.94954e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10094999 vol min/aver 0.312! load imb.: force 10.0% pme mesh/force 1.057 Step Time 10095000 20190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47522e+03 2.37707e+04 1.79529e+04 2.10659e+02 3.46631e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64866e+04 -2.91008e+03 -2.59426e+05 5.89961e+02 -1.45383e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49542e+04 -9.04292e+04 2.95719e+05 2.94146e+02 -5.27328e+02 Constr. rmsd 2.83622e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 10095999 vol min/aver 0.313! load imb.: force 12.9% pme mesh/force 1.081 Step Time 10096000 20192.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50882e+03 2.41571e+04 1.79772e+04 2.08415e+02 3.40940e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63868e+04 -2.42736e+03 -2.59531e+05 6.04469e+02 -1.44706e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51092e+04 -8.95970e+04 2.95800e+05 2.94976e+02 1.42757e+01 Constr. rmsd 2.91326e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10096999 vol min/aver 0.314! load imb.: force 11.0% pme mesh/force 1.068 Step Time 10097000 20194.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57562e+03 2.40911e+04 1.81814e+04 2.26993e+02 3.50895e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62831e+04 -1.97485e+03 -2.59888e+05 6.32925e+02 -1.44363e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56692e+04 -8.86940e+04 2.95725e+05 2.97974e+02 3.49024e+02 Constr. rmsd 2.96508e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10097999 vol min/aver 0.320! load imb.: force 8.9% pme mesh/force 1.085 Step Time 10098000 20196.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30847e+03 2.42239e+04 1.78426e+04 1.94562e+02 3.40042e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62606e+04 -2.47825e+03 -2.58893e+05 5.93104e+02 -1.44547e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56293e+04 -8.89178e+04 2.95670e+05 2.97760e+02 -5.44807e+01 Constr. rmsd 2.96877e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10098999 vol min/aver 0.296! load imb.: force 14.4% pme mesh/force 1.047 Step Time 10099000 20198.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43066e+03 2.42036e+04 1.79994e+04 1.81198e+02 3.49851e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62786e+04 -2.01969e+03 -2.59602e+05 6.55296e+02 -1.44374e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56483e+04 -8.87256e+04 2.95764e+05 2.97862e+02 1.68512e+02 Constr. rmsd 2.97379e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10099999 vol min/aver 0.277! load imb.: force 13.7% pme mesh/force 1.104 Step Time 10100000 20200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31640e+03 2.48183e+04 1.79918e+04 1.74835e+02 3.45916e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62059e+04 -2.75485e+03 -2.58214e+05 6.37089e+02 -1.43365e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55414e+04 -8.78241e+04 2.95706e+05 2.97289e+02 4.10218e+02 Constr. rmsd 3.11791e-06 DD step 10100999 vol min/aver 0.287 load imb.: force 9.7% pme mesh/force 1.093 Step Time 10101000 20202.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41992e+03 2.42460e+04 1.80123e+04 1.84116e+02 3.44904e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60906e+04 -2.14419e+03 -2.59320e+05 6.28865e+02 -1.44434e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59950e+04 -8.84387e+04 2.95723e+05 2.99717e+02 -1.13849e+02 Constr. rmsd 3.01550e-06 DD step 10101999 vol min/aver 0.275 load imb.: force 9.5% pme mesh/force 1.078 Step Time 10102000 20204.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60600e+03 2.44627e+04 1.78490e+04 1.65514e+02 3.36458e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59490e+04 -2.52275e+03 -2.57899e+05 6.04691e+02 -1.43420e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44546e+04 -8.89653e+04 2.95852e+05 2.91472e+02 -3.84801e+01 Constr. rmsd 2.86837e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 10102999 vol min/aver 0.274! load imb.: force 9.5% pme mesh/force 1.097 Step Time 10103000 20206.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69294e+03 2.44999e+04 1.79556e+04 1.84484e+02 3.52011e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60782e+04 -2.36589e+03 -2.57906e+05 6.30732e+02 -1.42710e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55966e+04 -8.71129e+04 2.95895e+05 2.97585e+02 1.13518e+01 Constr. rmsd 2.98769e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10103999 vol min/aver 0.284! load imb.: force 11.1% pme mesh/force 1.119 Step Time 10104000 20208.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49450e+03 2.43507e+04 1.79663e+04 1.87422e+02 3.40452e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60610e+04 -1.95535e+03 -2.59245e+05 6.11944e+02 -1.44124e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59261e+04 -8.81981e+04 2.95728e+05 2.99348e+02 6.17830e+01 Constr. rmsd 2.93698e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10104999 vol min/aver 0.279! load imb.: force 13.5% pme mesh/force 1.144 Step Time 10105000 20210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35926e+03 2.40507e+04 1.79140e+04 2.11718e+02 3.46348e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59690e+04 -2.54935e+03 -2.58011e+05 5.94140e+02 -1.43998e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55342e+04 -8.84638e+04 2.95765e+05 2.97251e+02 -7.95323e+01 Constr. rmsd 3.16238e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10105999 vol min/aver 0.270! load imb.: force 11.3% pme mesh/force 1.135 Step Time 10106000 20212.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57245e+03 2.39912e+04 1.80793e+04 1.59246e+02 3.42479e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58836e+04 -2.55495e+03 -2.58449e+05 6.04669e+02 -1.44289e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51976e+04 -8.90912e+04 2.95912e+05 2.95449e+02 -4.70115e+02 Constr. rmsd 3.04564e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10106999 vol min/aver 0.268! load imb.: force 13.0% pme mesh/force 1.061 Step Time 10107000 20214.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48386e+03 2.48722e+04 1.80950e+04 2.01611e+02 3.50186e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59864e+04 -2.64452e+03 -2.58611e+05 6.49513e+02 -1.43465e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50432e+04 -8.84222e+04 2.96063e+05 2.94623e+02 -2.93728e+00 Constr. rmsd 2.96027e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10107999 vol min/aver 0.292! load imb.: force 10.6% pme mesh/force 1.119 Step Time 10108000 20216.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37276e+03 2.40902e+04 1.79426e+04 1.81597e+02 3.54682e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60556e+04 -1.91997e+03 -2.59399e+05 6.73355e+02 -1.44456e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45531e+04 -8.99030e+04 2.95968e+05 2.91999e+02 9.45689e+02 Constr. rmsd 2.94828e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10108999 vol min/aver 0.289! load imb.: force 9.8% pme mesh/force 1.090 Step Time 10109000 20218.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54910e+03 2.42550e+04 1.80819e+04 1.88001e+02 3.46177e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60603e+04 -2.00533e+03 -2.58884e+05 5.63811e+02 -1.43730e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54920e+04 -8.82376e+04 2.96171e+05 2.97025e+02 2.77961e+01 Constr. rmsd 3.00282e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10109999 vol min/aver 0.300! load imb.: force 10.6% pme mesh/force 1.109 Step Time 10110000 20220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48478e+03 2.44029e+04 1.80549e+04 1.82086e+02 3.39055e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58938e+04 -2.39597e+03 -2.59193e+05 6.39744e+02 -1.44540e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55276e+04 -8.90128e+04 2.96235e+05 2.97216e+02 -8.84665e+01 Constr. rmsd 3.08160e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10110999 vol min/aver 0.309! load imb.: force 8.4% pme mesh/force 1.069 Step Time 10111000 20222.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.88678e+03 2.41098e+04 1.80863e+04 1.76972e+02 3.40225e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60429e+04 -1.97846e+03 -2.59490e+05 6.18261e+02 -1.44145e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52726e+04 -8.88727e+04 2.96231e+05 2.95851e+02 -5.97984e+01 Constr. rmsd 2.82005e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10111999 vol min/aver 0.286! load imb.: force 12.3% pme mesh/force 1.075 Step Time 10112000 20224.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53451e+03 2.43336e+04 1.80049e+04 1.79285e+02 3.53533e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61548e+04 -2.15086e+03 -2.59494e+05 6.32819e+02 -1.44270e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49938e+04 -8.92764e+04 2.96356e+05 2.94358e+02 3.85821e+02 Constr. rmsd 2.83083e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10112999 vol min/aver 0.273! load imb.: force 10.7% pme mesh/force 1.121 Step Time 10113000 20226.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39721e+03 2.42705e+04 1.80489e+04 1.44011e+02 3.42006e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61711e+04 -2.47312e+03 -2.59900e+05 5.79039e+02 -1.45342e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44229e+04 -9.09190e+04 2.96389e+05 2.91303e+02 -1.01354e+02 Constr. rmsd 2.88129e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10113999 vol min/aver 0.272! load imb.: force 11.3% pme mesh/force 1.062 Step Time 10114000 20228.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64305e+03 2.45450e+04 1.79974e+04 1.69668e+02 3.40660e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59989e+04 -2.08480e+03 -2.60082e+05 5.80090e+02 -1.44826e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54573e+04 -8.93687e+04 2.96608e+05 2.96839e+02 7.78391e+01 Constr. rmsd 2.95965e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10114999 vol min/aver 0.263! load imb.: force 10.8% pme mesh/force 1.120 Step Time 10115000 20230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38959e+03 2.40830e+04 1.80493e+04 2.08058e+02 3.43833e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60373e+04 -1.75871e+03 -2.60011e+05 6.18008e+02 -1.44946e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42410e+04 -9.07047e+04 2.96416e+05 2.90329e+02 -1.47174e+02 Constr. rmsd 2.89219e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 10115999 vol min/aver 0.269! load imb.: force 10.8% pme mesh/force 1.091 Step Time 10116000 20232.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52984e+03 2.42235e+04 1.79738e+04 1.78384e+02 3.41780e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62403e+04 -1.97689e+03 -2.60456e+05 6.13328e+02 -1.45256e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51058e+04 -9.01498e+04 2.96532e+05 2.94958e+02 -1.05253e+02 Constr. rmsd 2.83934e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 10116999 vol min/aver 0.285! load imb.: force 10.1% pme mesh/force 1.103 Step Time 10117000 20234.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40650e+03 2.42573e+04 1.79079e+04 1.71420e+02 3.42318e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65342e+04 -1.66064e+03 -2.60561e+05 6.09782e+02 -1.44912e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47770e+04 -9.01349e+04 2.96652e+05 2.93198e+02 6.39734e+01 Constr. rmsd 2.88895e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10117999 vol min/aver 0.302! load imb.: force 8.8% pme mesh/force 1.140 Step Time 10118000 20236.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49354e+03 2.41368e+04 1.78862e+04 1.59216e+02 3.43126e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66240e+04 -2.70439e+03 -2.59117e+05 5.99166e+02 -1.44491e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51987e+04 -8.92924e+04 2.96680e+05 2.95455e+02 1.14941e+02 Constr. rmsd 3.10890e-06 DD step 10118999 vol min/aver 0.300 load imb.: force 9.8% pme mesh/force 1.124 Step Time 10119000 20238.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57949e+03 2.45718e+04 1.78643e+04 2.11521e+02 3.38700e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63963e+04 -2.03508e+03 -2.59654e+05 6.42358e+02 -1.44037e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49688e+04 -8.90679e+04 2.96444e+05 2.94225e+02 -3.25436e+01 Constr. rmsd 3.06753e-06 DD step 10119999 vol min/aver 0.302 load imb.: force 11.2% pme mesh/force 1.107 Step Time 10120000 20240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50008e+03 2.44426e+04 1.79124e+04 1.94287e+02 3.44936e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62375e+04 -2.16305e+03 -2.59622e+05 6.02742e+02 -1.44446e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42625e+04 -9.01834e+04 2.96478e+05 2.90444e+02 4.84814e+02 Constr. rmsd 2.95382e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 10120999 vol min/aver 0.298! load imb.: force 9.0% pme mesh/force 1.084 Step Time 10121000 20242.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46157e+03 2.43359e+04 1.79169e+04 1.77947e+02 3.48631e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64442e+04 -1.42563e+03 -2.60858e+05 6.12107e+02 -1.44849e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55810e+04 -8.92683e+04 2.96389e+05 2.97501e+02 4.91358e+01 Constr. rmsd 3.01189e-06 DD step 10121999 vol min/aver 0.318 load imb.: force 11.9% pme mesh/force 1.069 Step Time 10122000 20244.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54133e+03 2.42984e+04 1.78502e+04 1.99529e+02 3.48847e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65130e+04 -2.31178e+03 -2.58911e+05 6.11593e+02 -1.43720e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54984e+04 -8.82221e+04 2.96440e+05 2.97059e+02 -1.70539e+02 Constr. rmsd 2.96616e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10122999 vol min/aver 0.316! load imb.: force 10.4% pme mesh/force 1.114 Step Time 10123000 20246.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53466e+03 2.41757e+04 1.79683e+04 1.79657e+02 3.52204e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63902e+04 -1.99821e+03 -2.60002e+05 5.91099e+02 -1.44638e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57370e+04 -8.89014e+04 2.96503e+05 2.98337e+02 1.82531e+02 Constr. rmsd 3.06959e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 10123999 vol min/aver 0.295! load imb.: force 9.1% pme mesh/force 1.104 Step Time 10124000 20248.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47461e+03 2.42856e+04 1.78004e+04 2.23834e+02 3.51004e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64786e+04 -1.65683e+03 -2.59433e+05 6.35387e+02 -1.43681e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54208e+04 -8.82605e+04 2.96387e+05 2.96644e+02 8.82275e+01 Constr. rmsd 2.91741e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10124999 vol min/aver 0.318! load imb.: force 13.0% pme mesh/force 1.081 Step Time 10125000 20250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46690e+03 2.42008e+04 1.77891e+04 1.74916e+02 3.45941e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64474e+04 -1.89234e+03 -2.59566e+05 6.43854e+02 -1.44276e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58003e+04 -8.84758e+04 2.96640e+05 2.98675e+02 2.19856e+00 Constr. rmsd 3.02070e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10125999 vol min/aver 0.309! load imb.: force 10.2% pme mesh/force 1.120 Step Time 10126000 20252.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40113e+03 2.43727e+04 1.79103e+04 2.07480e+02 3.43741e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65383e+04 -3.06273e+03 -2.58365e+05 6.12614e+02 -1.43948e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56655e+04 -8.82827e+04 2.96696e+05 2.97954e+02 -4.34417e+02 Constr. rmsd 2.99813e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10126999 vol min/aver 0.332! load imb.: force 15.4% pme mesh/force 1.098 Step Time 10127000 20254.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67540e+03 2.42011e+04 1.76537e+04 1.51832e+02 3.45596e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64880e+04 -2.01569e+03 -2.59963e+05 6.03590e+02 -1.44749e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57729e+04 -8.89761e+04 2.96696e+05 2.98529e+02 -1.77671e+02 Constr. rmsd 2.88750e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10127999 vol min/aver 0.329! load imb.: force 12.9% pme mesh/force 1.127 Step Time 10128000 20256.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48609e+03 2.39114e+04 1.79067e+04 1.83239e+02 3.38093e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61729e+04 -2.14268e+03 -2.59359e+05 6.31624e+02 -1.44828e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53942e+04 -8.94340e+04 2.96767e+05 2.96502e+02 1.39683e+02 Constr. rmsd 2.98211e-06 DD step 10128999 vol min/aver 0.328 load imb.: force 9.3% pme mesh/force 1.127 Step Time 10129000 20258.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48710e+03 2.43732e+04 1.80503e+04 1.68388e+02 3.49234e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63619e+04 -2.66027e+03 -2.59207e+05 6.18644e+02 -1.44316e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47858e+04 -8.95300e+04 2.96926e+05 2.93245e+02 3.16984e+01 Constr. rmsd 2.88210e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 10129999 vol min/aver 0.349! load imb.: force 11.5% pme mesh/force 1.093 Step Time 10130000 20260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54671e+03 2.44095e+04 1.79549e+04 2.03575e+02 3.46904e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62929e+04 -2.11373e+03 -2.59631e+05 5.78807e+02 -1.44289e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50088e+04 -8.92805e+04 2.96986e+05 2.94439e+02 2.46502e+02 Constr. rmsd 2.91820e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10130999 vol min/aver 0.351! load imb.: force 10.6% pme mesh/force 1.110 Step Time 10131000 20262.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37747e+03 2.42497e+04 1.79652e+04 2.16228e+02 3.50518e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62838e+04 -1.97795e+03 -2.60252e+05 6.15405e+02 -1.45017e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54193e+04 -8.95977e+04 2.97033e+05 2.96636e+02 1.75158e+02 Constr. rmsd 2.99301e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10131999 vol min/aver 0.336! load imb.: force 9.0% pme mesh/force 1.126 Step Time 10132000 20264.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46622e+03 2.43845e+04 1.79419e+04 1.58950e+02 3.43836e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64738e+04 -2.24371e+03 -2.59566e+05 6.11251e+02 -1.44335e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54377e+04 -8.88972e+04 2.96984e+05 2.96735e+02 -6.64428e+01 Constr. rmsd 2.93194e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10132999 vol min/aver 0.336! load imb.: force 10.5% pme mesh/force 1.134 Step Time 10133000 20266.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51599e+03 2.44370e+04 1.79222e+04 1.92981e+02 3.36387e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62991e+04 -2.09310e+03 -2.59314e+05 6.30259e+02 -1.44046e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46903e+04 -8.93553e+04 2.96925e+05 2.92734e+02 1.90520e+01 Constr. rmsd 3.00342e-06 DD step 10133999 vol min/aver 0.343 load imb.: force 9.1% pme mesh/force 1.126 Step Time 10134000 20268.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50676e+03 2.43439e+04 1.78710e+04 1.80255e+02 3.37883e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64264e+04 -1.65012e+03 -2.60201e+05 5.89786e+02 -1.44554e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56087e+04 -8.89456e+04 2.96835e+05 2.97650e+02 1.13448e+02 Constr. rmsd 2.88722e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10134999 vol min/aver 0.340! load imb.: force 10.4% pme mesh/force 1.112 Step Time 10135000 20270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54463e+03 2.41276e+04 1.80144e+04 2.21726e+02 3.48375e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62276e+04 -2.00281e+03 -2.59397e+05 5.71967e+02 -1.44208e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47522e+04 -8.94561e+04 2.96921e+05 2.93065e+02 6.04322e+02 Constr. rmsd 2.94254e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10135999 vol min/aver 0.327! load imb.: force 13.5% pme mesh/force 1.111 Step Time 10136000 20272.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48800e+03 2.41730e+04 1.78264e+04 1.59094e+02 3.44584e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64579e+04 -2.06973e+03 -2.58993e+05 5.94506e+02 -1.43918e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49591e+04 -8.89588e+04 2.96831e+05 2.94173e+02 -1.35302e+02 Constr. rmsd 3.07856e-06 DD step 10136999 vol min/aver 0.346 load imb.: force 11.8% pme mesh/force 1.124 Step Time 10137000 20274.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50881e+03 2.43125e+04 1.79671e+04 1.93253e+02 3.47561e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65644e+04 -2.23539e+03 -2.59601e+05 6.32911e+02 -1.44182e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51855e+04 -8.89966e+04 2.96992e+05 2.95384e+02 8.55388e+01 Constr. rmsd 3.04968e-06 DD step 10137999 vol min/aver 0.340 load imb.: force 10.9% pme mesh/force 1.121 Step Time 10138000 20276.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45892e+03 2.45242e+04 1.79472e+04 1.75782e+02 3.43706e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63459e+04 -2.43457e+03 -2.58720e+05 6.50994e+02 -1.43615e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56269e+04 -8.79881e+04 2.97055e+05 2.97747e+02 1.01223e+02 Constr. rmsd 3.14324e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10138999 vol min/aver 0.315! load imb.: force 11.0% pme mesh/force 1.083 Step Time 10139000 20278.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44411e+03 2.45315e+04 1.78244e+04 1.78042e+02 3.38061e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64420e+04 -2.01571e+03 -2.60117e+05 5.85428e+02 -1.44747e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52234e+04 -8.95232e+04 2.97126e+05 2.95587e+02 2.07484e+02 Constr. rmsd 2.93407e-06 DD step 10139999 vol min/aver 0.315 load imb.: force 10.5% pme mesh/force 1.110 Step Time 10140000 20280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36449e+03 2.44032e+04 1.78204e+04 1.78486e+02 3.41686e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62027e+04 -2.52707e+03 -2.59330e+05 6.01386e+02 -1.44869e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49239e+04 -8.99455e+04 2.97081e+05 2.93984e+02 -1.92500e+02 Constr. rmsd 3.02034e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 10140999 vol min/aver 0.333! load imb.: force 14.0% pme mesh/force 1.103 Step Time 10141000 20282.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38190e+03 2.43306e+04 1.78571e+04 1.59375e+02 3.46608e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62519e+04 -2.30373e+03 -2.58926e+05 6.17335e+02 -1.44166e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59397e+04 -8.82259e+04 2.97150e+05 2.99421e+02 4.16511e+02 Constr. rmsd 3.07057e-06 DD step 10141999 vol min/aver 0.307 load imb.: force 8.6% pme mesh/force 1.132 Step Time 10142000 20284.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44451e+03 2.44037e+04 1.80392e+04 1.81791e+02 3.36807e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61525e+04 -2.44370e+03 -2.58641e+05 6.44001e+02 -1.43851e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63079e+04 -8.75432e+04 2.97130e+05 3.01392e+02 -2.34165e+02 Constr. rmsd 2.84071e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10142999 vol min/aver 0.321! load imb.: force 9.5% pme mesh/force 1.146 Step Time 10143000 20286.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46512e+03 2.44547e+04 1.79124e+04 1.64896e+02 3.41935e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59394e+04 -2.28898e+03 -2.58837e+05 5.79215e+02 -1.44191e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51624e+04 -8.90284e+04 2.97122e+05 2.95261e+02 -3.10899e+02 Constr. rmsd 2.90006e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10143999 vol min/aver 0.307! load imb.: force 11.9% pme mesh/force 1.107 Step Time 10144000 20288.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35537e+03 2.43088e+04 1.80433e+04 1.86071e+02 3.42208e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61205e+04 -1.72480e+03 -2.59520e+05 6.14914e+02 -1.44194e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49773e+04 -8.92164e+04 2.97213e+05 2.94270e+02 -4.00434e+02 Constr. rmsd 2.98510e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 10144999 vol min/aver 0.322! load imb.: force 9.7% pme mesh/force 1.098 Step Time 10145000 20290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62154e+03 2.40556e+04 1.76955e+04 1.76371e+02 3.40758e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63038e+04 -2.11851e+03 -2.59316e+05 5.79591e+02 -1.44595e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46665e+04 -8.99281e+04 2.97419e+05 2.92606e+02 -5.25018e+01 Constr. rmsd 2.84786e-06 DD step 10145999 vol min/aver 0.334 load imb.: force 10.5% pme mesh/force 1.110 Step Time 10146000 20292.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41187e+03 2.46694e+04 1.79244e+04 1.47480e+02 3.35660e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63142e+04 -2.49252e+03 -2.59305e+05 6.19159e+02 -1.44355e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49312e+04 -8.94233e+04 2.97402e+05 2.94023e+02 -5.51641e+01 Constr. rmsd 2.91132e-06 DD step 10146999 vol min/aver 0.321 load imb.: force 9.7% pme mesh/force 1.136 Step Time 10147000 20294.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28022e+03 2.44619e+04 1.80045e+04 1.94225e+02 3.48934e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61085e+04 -2.13982e+03 -2.58954e+05 6.35749e+02 -1.43919e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54855e+04 -8.84339e+04 2.97464e+05 2.96990e+02 2.60954e+02 Constr. rmsd 3.12516e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10147999 vol min/aver 0.338! load imb.: force 11.1% pme mesh/force 1.088 Step Time 10148000 20296.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42508e+03 2.44728e+04 1.79274e+04 1.87795e+02 3.48011e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64057e+04 -2.95928e+03 -2.58619e+05 6.45874e+02 -1.44034e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54141e+04 -8.86197e+04 2.97588e+05 2.96608e+02 -1.72229e+01 Constr. rmsd 2.93772e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10148999 vol min/aver 0.325! load imb.: force 9.8% pme mesh/force 1.093 Step Time 10149000 20298.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39960e+03 2.47070e+04 1.79093e+04 1.92633e+02 3.44188e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64860e+04 -2.88663e+03 -2.58196e+05 6.46767e+02 -1.43300e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55156e+04 -8.77843e+04 2.97687e+05 2.97151e+02 -1.80536e+02 Constr. rmsd 2.88588e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10149999 vol min/aver 0.326! load imb.: force 11.0% pme mesh/force 1.087 Step Time 10150000 20300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35520e+03 2.46253e+04 1.77955e+04 2.08027e+02 3.34262e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63039e+04 -1.80028e+03 -2.59955e+05 6.09996e+02 -1.44515e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60936e+04 -8.84215e+04 2.97728e+05 3.00245e+02 3.99504e+01 Constr. rmsd 2.91574e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10150999 vol min/aver 0.306! load imb.: force 11.5% pme mesh/force 1.110 Step Time 10151000 20302.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36736e+03 2.44494e+04 1.79158e+04 2.09785e+02 3.38914e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61830e+04 -2.72217e+03 -2.58352e+05 6.35700e+02 -1.43924e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54499e+04 -8.84736e+04 2.97845e+05 2.96800e+02 -1.03320e+02 Constr. rmsd 3.24818e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10151999 vol min/aver 0.322! load imb.: force 10.7% pme mesh/force 1.108 Step Time 10152000 20304.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54215e+03 2.41790e+04 1.79811e+04 1.56624e+02 3.42444e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64289e+04 -2.27933e+03 -2.59016e+05 5.89007e+02 -1.43994e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49886e+04 -8.90053e+04 2.97647e+05 2.94331e+02 -2.77361e+02 Constr. rmsd 2.95214e-06 DD step 10152999 vol min/aver 0.326 load imb.: force 7.3% pme mesh/force 1.112 Step Time 10153000 20306.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44482e+03 2.41960e+04 1.81806e+04 2.08100e+02 3.45925e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61544e+04 -1.77837e+03 -2.59525e+05 6.30099e+02 -1.44030e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57389e+04 -8.82911e+04 2.97538e+05 2.98346e+02 1.19671e+02 Constr. rmsd 2.99530e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10153999 vol min/aver 0.326! load imb.: force 9.3% pme mesh/force 1.085 Step Time 10154000 20308.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40833e+03 2.41281e+04 1.79302e+04 1.46715e+02 3.39686e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63850e+04 -1.68175e+03 -2.59841e+05 6.48263e+02 -1.44479e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51541e+04 -8.93246e+04 2.97536e+05 2.95217e+02 -2.34233e+02 Constr. rmsd 2.92654e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10154999 vol min/aver 0.289! load imb.: force 11.0% pme mesh/force 1.126 Step Time 10155000 20310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67843e+03 2.40672e+04 1.78403e+04 1.82979e+02 3.51051e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62658e+04 -1.86596e+03 -2.58945e+05 6.45385e+02 -1.43620e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52933e+04 -8.83270e+04 2.97655e+05 2.95962e+02 2.33024e+02 Constr. rmsd 3.03598e-06 DD step 10155999 vol min/aver 0.293 load imb.: force 11.8% pme mesh/force 1.120 Step Time 10156000 20312.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41243e+03 2.44512e+04 1.78015e+04 2.37370e+02 3.42445e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62290e+04 -2.21342e+03 -2.58183e+05 5.87984e+02 -1.43252e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54883e+04 -8.77642e+04 2.97730e+05 2.97005e+02 7.46115e+01 Constr. rmsd 3.03732e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10156999 vol min/aver 0.314! load imb.: force 9.2% pme mesh/force 1.092 Step Time 10157000 20314.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45334e+03 2.41240e+04 1.77714e+04 1.46902e+02 3.40746e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63947e+04 -2.02164e+03 -2.59555e+05 6.15090e+02 -1.44664e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51952e+04 -8.94686e+04 2.97826e+05 2.95436e+02 -2.20200e+02 Constr. rmsd 3.06191e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10157999 vol min/aver 0.318! load imb.: force 12.7% pme mesh/force 1.098 Step Time 10158000 20316.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32895e+03 2.40351e+04 1.78021e+04 1.86661e+02 3.41797e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62247e+04 -1.66639e+03 -2.59707e+05 5.68423e+02 -1.44809e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44870e+04 -9.03222e+04 2.97896e+05 2.91646e+02 2.89633e+01 Constr. rmsd 3.01008e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10158999 vol min/aver 0.287! load imb.: force 12.4% pme mesh/force 1.084 Step Time 10159000 20318.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42100e+03 2.43349e+04 1.78703e+04 1.84626e+02 3.39916e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63565e+04 -2.47124e+03 -2.58808e+05 6.39287e+02 -1.44074e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51994e+04 -8.88743e+04 2.97989e+05 2.95459e+02 -1.15348e+01 Constr. rmsd 2.99525e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10159999 vol min/aver 0.305! load imb.: force 12.1% pme mesh/force 1.096 Step Time 10160000 20320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38884e+03 2.45909e+04 1.79283e+04 1.75684e+02 3.47701e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61236e+04 -2.37891e+03 -2.58475e+05 6.10855e+02 -1.43558e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50275e+04 -8.85309e+04 2.98053e+05 2.94539e+02 9.67355e+01 Constr. rmsd 2.87746e-06 DD step 10160999 vol min/aver 0.327 load imb.: force 10.0% pme mesh/force 1.054 Step Time 10161000 20322.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42813e+03 2.46901e+04 1.78042e+04 1.86359e+02 3.39356e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63122e+04 -2.37808e+03 -2.58838e+05 6.12194e+02 -1.43789e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57717e+04 -8.80173e+04 2.98073e+05 2.98522e+02 4.13775e+02 Constr. rmsd 3.08037e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10161999 vol min/aver 0.328! load imb.: force 12.0% pme mesh/force 1.090 Step Time 10162000 20324.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42122e+03 2.41609e+04 1.78163e+04 1.96606e+02 3.43706e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60058e+04 -1.97734e+03 -2.59224e+05 6.18874e+02 -1.44544e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53632e+04 -8.91812e+04 2.98103e+05 2.96336e+02 3.04104e+02 Constr. rmsd 2.94834e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 10162999 vol min/aver 0.340! load imb.: force 9.1% pme mesh/force 1.107 Step Time 10163000 20326.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43083e+03 2.48839e+04 1.79786e+04 1.85710e+02 3.48886e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59294e+04 -2.51966e+03 -2.57882e+05 6.36084e+02 -1.42868e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54361e+04 -8.74318e+04 2.98232e+05 2.96726e+02 1.17416e+02 Constr. rmsd 3.02653e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10163999 vol min/aver 0.341! load imb.: force 8.0% pme mesh/force 1.089 Step Time 10164000 20328.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44207e+03 2.43122e+04 1.76111e+04 1.86165e+02 3.41975e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61842e+04 -1.90245e+03 -2.58982e+05 5.99779e+02 -1.44129e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53701e+04 -8.87592e+04 2.98186e+05 2.96373e+02 2.56044e+02 Constr. rmsd 3.05028e-06 DD step 10164999 vol min/aver 0.327 load imb.: force 19.4% pme mesh/force 1.082 Step Time 10165000 20330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42509e+03 2.43711e+04 1.77349e+04 1.70193e+02 3.45399e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60569e+04 -1.98604e+03 -2.59737e+05 5.89972e+02 -1.44920e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51480e+04 -8.97724e+04 2.98285e+05 2.95184e+02 1.96110e+02 Constr. rmsd 3.04212e-06 DD step 10165999 vol min/aver 0.321 load imb.: force 12.6% pme mesh/force 1.091 Step Time 10166000 20332.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50221e+03 2.45199e+04 1.80058e+04 2.33702e+02 3.43041e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58705e+04 -2.44158e+03 -2.58450e+05 5.80325e+02 -1.43748e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50108e+04 -8.87375e+04 2.98251e+05 2.94449e+02 2.71657e+02 Constr. rmsd 2.95616e-06 DD step 10166999 vol min/aver 0.342 load imb.: force 11.9% pme mesh/force 1.094 Step Time 10167000 20334.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49575e+03 2.44853e+04 1.78370e+04 2.16407e+02 3.36030e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60344e+04 -1.71134e+03 -2.59159e+05 6.50744e+02 -1.43791e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49573e+04 -8.88335e+04 2.98291e+05 2.94163e+02 3.47503e+02 Constr. rmsd 3.02847e-06 DD step 10167999 vol min/aver 0.339 load imb.: force 12.1% pme mesh/force 1.114 Step Time 10168000 20336.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31876e+03 2.35756e+04 1.78060e+04 1.97812e+02 3.40255e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62317e+04 -2.17793e+03 -2.59384e+05 6.32559e+02 -1.45397e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54069e+04 -8.99904e+04 2.98354e+05 2.96570e+02 2.32715e+02 Constr. rmsd 3.02268e-06 DD step 10168999 vol min/aver 0.335 load imb.: force 11.9% pme mesh/force 1.115 Step Time 10169000 20338.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53659e+03 2.39359e+04 1.79187e+04 1.55172e+02 3.50683e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59164e+04 -1.74986e+03 -2.59818e+05 6.62795e+02 -1.44935e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45258e+04 -9.04092e+04 2.98510e+05 2.91853e+02 -8.57270e+01 Constr. rmsd 2.94668e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 10169999 vol min/aver 0.318! load imb.: force 11.8% pme mesh/force 1.106 Step Time 10170000 20340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47432e+03 2.41456e+04 1.78507e+04 1.82660e+02 3.39606e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59757e+04 -2.25048e+03 -2.60183e+05 5.98779e+02 -1.45810e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56030e+04 -9.02066e+04 2.98560e+05 2.97619e+02 1.37662e+01 Constr. rmsd 3.01189e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10170999 vol min/aver 0.341! load imb.: force 9.7% pme mesh/force 1.096 Step Time 10171000 20342.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44070e+03 2.43820e+04 1.78164e+04 1.76131e+02 3.36922e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62105e+04 -1.96212e+03 -2.59748e+05 5.74986e+02 -1.44741e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54072e+04 -8.93334e+04 2.98572e+05 2.96571e+02 1.78020e+02 Constr. rmsd 2.86442e-06 DD step 10171999 vol min/aver 0.329 load imb.: force 11.2% pme mesh/force 1.099 Step Time 10172000 20344.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32748e+03 2.45595e+04 1.77798e+04 1.80473e+02 3.39367e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60057e+04 -2.60124e+03 -2.58749e+05 6.29127e+02 -1.44474e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60403e+04 -8.84341e+04 2.98504e+05 2.99960e+02 -2.19223e+02 Constr. rmsd 3.03436e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10172999 vol min/aver 0.290! load imb.: force 10.7% pme mesh/force 1.083 Step Time 10173000 20346.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55129e+03 2.44612e+04 1.79159e+04 1.89458e+02 3.36138e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61440e+04 -2.32517e+03 -2.58710e+05 5.82732e+02 -1.43829e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54993e+04 -8.83301e+04 2.98590e+05 2.97064e+02 -1.76405e+02 Constr. rmsd 2.96700e-06 DD step 10173999 vol min/aver 0.305 load imb.: force 11.7% pme mesh/force 1.079 Step Time 10174000 20348.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55521e+03 2.38808e+04 1.79099e+04 1.86820e+02 3.33837e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61373e+04 -2.41839e+03 -2.59067e+05 6.46510e+02 -1.44830e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56751e+04 -8.91552e+04 2.98614e+05 2.98005e+02 -2.97633e+02 Constr. rmsd 3.10608e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 10174999 vol min/aver 0.305! load imb.: force 15.6% pme mesh/force 1.118 Step Time 10175000 20350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46477e+03 2.38992e+04 1.77442e+04 1.89810e+02 3.40210e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60057e+04 -2.05248e+03 -2.59590e+05 5.97165e+02 -1.45339e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56256e+04 -8.97137e+04 2.98582e+05 2.97740e+02 -1.99690e+02 Constr. rmsd 3.11085e-06 DD step 10175999 vol min/aver 0.297 load imb.: force 9.4% pme mesh/force 1.105 Step Time 10176000 20352.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38592e+03 2.44221e+04 1.77828e+04 1.59860e+02 3.42597e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61684e+04 -2.42846e+03 -2.58408e+05 6.31075e+02 -1.43860e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58023e+04 -8.80576e+04 2.98641e+05 2.98686e+02 3.50390e+02 Constr. rmsd 3.02676e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10176999 vol min/aver 0.295! load imb.: force 13.2% pme mesh/force 1.085 Step Time 10177000 20354.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45895e+03 2.44668e+04 1.81368e+04 1.56538e+02 3.50404e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60157e+04 -1.83217e+03 -2.58983e+05 6.48421e+02 -1.43428e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58349e+04 -8.75928e+04 2.98721e+05 2.98860e+02 4.96517e+02 Constr. rmsd 2.98617e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10177999 vol min/aver 0.315! load imb.: force 9.6% pme mesh/force 1.126 Step Time 10178000 20356.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46192e+03 2.47089e+04 1.79876e+04 2.11793e+02 3.52592e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59100e+04 -2.30482e+03 -2.58956e+05 6.26479e+02 -1.43828e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56748e+04 -8.81529e+04 2.98822e+05 2.98004e+02 1.96551e+02 Constr. rmsd 3.00910e-06 DD step 10178999 vol min/aver 0.313 load imb.: force 13.1% pme mesh/force 1.104 Step Time 10179000 20358.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55221e+03 2.44869e+04 1.77524e+04 1.66788e+02 3.37007e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58500e+04 -2.47536e+03 -2.57792e+05 6.26238e+02 -1.43463e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63708e+04 -8.70922e+04 2.98938e+05 3.01729e+02 6.99772e+01 Constr. rmsd 3.12012e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10179999 vol min/aver 0.326! load imb.: force 10.1% pme mesh/force 1.063 Step Time 10180000 20360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52535e+03 2.45017e+04 1.78660e+04 2.39002e+02 3.43255e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60235e+04 -2.33347e+03 -2.58760e+05 5.77590e+02 -1.43927e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49644e+04 -8.89630e+04 2.98959e+05 2.94201e+02 1.07350e+02 Constr. rmsd 3.00193e-06 DD step 10180999 vol min/aver 0.321 load imb.: force 11.6% pme mesh/force 1.095 Step Time 10181000 20362.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45010e+03 2.41275e+04 1.77293e+04 1.43729e+02 3.35419e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61353e+04 -2.42546e+03 -2.59285e+05 6.13691e+02 -1.45157e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53729e+04 -8.97840e+04 2.98947e+05 2.96388e+02 1.21721e+02 Constr. rmsd 3.05814e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10181999 vol min/aver 0.298! load imb.: force 9.4% pme mesh/force 1.105 Step Time 10182000 20364.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37872e+03 2.42505e+04 1.79963e+04 2.36591e+02 3.35951e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58152e+04 -2.27251e+03 -2.59446e+05 6.17147e+02 -1.45065e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52611e+04 -8.98035e+04 2.99085e+05 2.95789e+02 1.18314e+02 Constr. rmsd 2.96213e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10182999 vol min/aver 0.308! load imb.: force 9.8% pme mesh/force 1.139 Step Time 10183000 20366.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36952e+03 2.46189e+04 1.78098e+04 1.84680e+02 3.35235e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59278e+04 -2.13159e+03 -2.59326e+05 6.25515e+02 -1.44569e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56083e+04 -8.89610e+04 2.99026e+05 2.97648e+02 1.17966e+02 Constr. rmsd 2.96715e-06 DD step 10183999 vol min/aver 0.296 load imb.: force 11.1% pme mesh/force 1.112 Step Time 10184000 20368.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64154e+03 2.45356e+04 1.77028e+04 1.95982e+02 3.35917e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58861e+04 -1.56308e+03 -2.60576e+05 6.02176e+02 -1.45216e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51600e+04 -9.00556e+04 2.99169e+05 2.95248e+02 2.02217e+02 Constr. rmsd 2.98359e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10184999 vol min/aver 0.324! load imb.: force 10.6% pme mesh/force 1.092 Step Time 10185000 20370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53237e+03 2.44850e+04 1.78706e+04 1.92265e+02 3.34012e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57935e+04 -2.48295e+03 -2.59020e+05 6.40286e+02 -1.44648e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52776e+04 -8.93708e+04 2.99158e+05 2.95878e+02 1.22629e+02 Constr. rmsd 3.07625e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10185999 vol min/aver 0.329! load imb.: force 8.1% pme mesh/force 1.127 Step Time 10186000 20372.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51805e+03 2.41923e+04 1.78604e+04 1.69526e+02 3.47183e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60907e+04 -1.91203e+03 -2.59593e+05 6.20518e+02 -1.44582e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47141e+04 -8.98681e+04 2.99049e+05 2.92861e+02 -2.18102e+02 Constr. rmsd 3.08796e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10186999 vol min/aver 0.332! load imb.: force 9.0% pme mesh/force 1.102 Step Time 10187000 20374.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53048e+03 2.42401e+04 1.78942e+04 1.82528e+02 3.34115e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60116e+04 -2.83449e+03 -2.58517e+05 6.20561e+02 -1.44531e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51072e+04 -8.94236e+04 2.99024e+05 2.94965e+02 -4.02982e+02 Constr. rmsd 2.97631e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10187999 vol min/aver 0.326! load imb.: force 9.3% pme mesh/force 1.105 Step Time 10188000 20376.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57554e+03 2.45494e+04 1.79573e+04 2.20293e+02 3.37843e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59711e+04 -2.41236e+03 -2.58602e+05 6.38281e+02 -1.43724e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46713e+04 -8.90522e+04 2.99000e+05 2.92632e+02 -1.70654e+02 Constr. rmsd 2.86214e-06 DD step 10188999 vol min/aver 0.327 load imb.: force 9.3% pme mesh/force 1.137 Step Time 10189000 20378.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55132e+03 2.43654e+04 1.78155e+04 1.85745e+02 3.41461e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61697e+04 -2.58393e+03 -2.58439e+05 6.17735e+02 -1.43903e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50637e+04 -8.88390e+04 2.99016e+05 2.94732e+02 -4.71470e+02 Constr. rmsd 3.09362e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 10189999 vol min/aver 0.312! load imb.: force 12.8% pme mesh/force 1.105 Step Time 10190000 20380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52578e+03 2.44790e+04 1.78028e+04 1.74897e+02 3.37461e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60815e+04 -2.43365e+03 -2.58012e+05 6.32279e+02 -1.43374e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54432e+04 -8.79312e+04 2.99171e+05 2.96764e+02 -5.46803e+01 Constr. rmsd 3.00011e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10190999 vol min/aver 0.310! load imb.: force 10.3% pme mesh/force 1.106 Step Time 10191000 20382.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39996e+03 2.45465e+04 1.78112e+04 2.19252e+02 3.39087e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58994e+04 -2.60946e+03 -2.58343e+05 6.37606e+02 -1.44048e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55774e+04 -8.84706e+04 2.99177e+05 2.97482e+02 -7.50551e+01 Constr. rmsd 2.93737e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10191999 vol min/aver 0.307! load imb.: force 10.6% pme mesh/force 1.124 Step Time 10192000 20384.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42480e+03 2.42859e+04 1.79373e+04 1.95574e+02 3.35644e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60239e+04 -2.96651e+03 -2.58530e+05 6.21832e+02 -1.44651e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55440e+04 -8.91071e+04 2.99290e+05 2.97303e+02 -2.65510e+02 Constr. rmsd 2.99511e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10192999 vol min/aver 0.320! load imb.: force 12.2% pme mesh/force 1.070 Step Time 10193000 20386.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49120e+03 2.45084e+04 1.80053e+04 1.85784e+02 3.49821e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60177e+04 -3.17760e+03 -2.58108e+05 6.29718e+02 -1.43949e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58956e+04 -8.80534e+04 2.99381e+05 2.99185e+02 -5.13856e+01 Constr. rmsd 3.11843e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10193999 vol min/aver 0.319! load imb.: force 9.2% pme mesh/force 1.066 Step Time 10194000 20388.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41345e+03 2.45819e+04 1.79657e+04 1.97003e+02 3.37788e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58297e+04 -2.68405e+03 -2.57845e+05 5.95806e+02 -1.43567e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48849e+04 -8.86823e+04 2.99330e+05 2.93776e+02 -1.59131e+02 Constr. rmsd 3.06206e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10194999 vol min/aver 0.317! load imb.: force 11.4% pme mesh/force 1.139 Step Time 10195000 20390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43635e+03 2.46322e+04 1.79123e+04 2.21002e+02 3.51223e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59014e+04 -2.46548e+03 -2.58503e+05 5.85739e+02 -1.43768e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58658e+04 -8.79018e+04 2.99499e+05 2.99026e+02 -2.82130e+01 Constr. rmsd 3.02156e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10195999 vol min/aver 0.327! load imb.: force 11.1% pme mesh/force 1.087 Step Time 10196000 20392.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38335e+03 2.43642e+04 1.79281e+04 2.07568e+02 3.36916e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57184e+04 -2.22875e+03 -2.58994e+05 5.84420e+02 -1.44668e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56824e+04 -8.89851e+04 2.99426e+05 2.98044e+02 -2.06214e+02 Constr. rmsd 2.97620e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10196999 vol min/aver 0.315! load imb.: force 11.1% pme mesh/force 1.109 Step Time 10197000 20394.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49780e+03 2.44765e+04 1.79268e+04 1.99935e+02 3.47609e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58631e+04 -2.58467e+03 -2.59082e+05 5.99391e+02 -1.44627e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53041e+04 -8.93232e+04 2.99668e+05 2.96019e+02 -1.03855e+02 Constr. rmsd 2.93238e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10197999 vol min/aver 0.325! load imb.: force 12.4% pme mesh/force 1.108 Step Time 10198000 20396.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45529e+03 2.47090e+04 1.80678e+04 1.82337e+02 3.41314e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57453e+04 -2.44570e+03 -2.58644e+05 6.22733e+02 -1.43894e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51040e+04 -8.87904e+04 2.99618e+05 2.94948e+02 -3.70324e+02 Constr. rmsd 2.96684e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10198999 vol min/aver 0.312! load imb.: force 11.6% pme mesh/force 1.085 Step Time 10199000 20398.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54863e+03 2.44063e+04 1.79237e+04 1.64510e+02 3.35961e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57933e+04 -2.04807e+03 -2.59434e+05 6.08937e+02 -1.44677e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54344e+04 -8.92430e+04 2.99611e+05 2.96717e+02 -1.04363e+02 Constr. rmsd 3.06049e-06 DD step 10199999 vol min/aver 0.313 load imb.: force 9.7% pme mesh/force 1.071 Step Time 10200000 20400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46652e+03 2.46436e+04 1.77887e+04 2.09262e+02 3.43611e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56698e+04 -2.70548e+03 -2.58525e+05 5.97816e+02 -1.44418e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55681e+04 -8.88502e+04 2.99826e+05 2.97432e+02 1.30562e+01 Constr. rmsd 3.09717e-06 DD step 10200999 vol min/aver 0.325 load imb.: force 11.8% pme mesh/force 1.114 Step Time 10201000 20402.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62970e+03 2.49207e+04 1.77501e+04 1.87566e+02 3.42727e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57401e+04 -2.96951e+03 -2.57525e+05 6.44530e+02 -1.43195e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56450e+04 -8.75500e+04 2.99778e+05 2.97844e+02 2.08892e+02 Constr. rmsd 3.05931e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 10201999 vol min/aver 0.319! load imb.: force 11.2% pme mesh/force 1.054 Step Time 10202000 20404.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61189e+03 2.44280e+04 1.77163e+04 1.95246e+02 3.36811e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56428e+04 -2.68914e+03 -2.58501e+05 6.54194e+02 -1.44574e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.66279e+04 -8.79460e+04 2.99744e+05 3.03105e+02 -3.44318e+02 Constr. rmsd 3.03061e-06 DD step 10202999 vol min/aver 0.304 load imb.: force 10.3% pme mesh/force 1.070 Step Time 10203000 20406.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31157e+03 2.43706e+04 1.77746e+04 1.86767e+02 3.47577e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59212e+04 -2.34238e+03 -2.58965e+05 6.12599e+02 -1.44654e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50934e+04 -8.95604e+04 2.99670e+05 2.94891e+02 -1.96674e+02 Constr. rmsd 2.88367e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10203999 vol min/aver 0.297! load imb.: force 11.0% pme mesh/force 1.083 Step Time 10204000 20408.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43160e+03 2.47874e+04 1.79174e+04 1.77911e+02 3.41781e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59330e+04 -2.30656e+03 -2.59945e+05 5.82552e+02 -1.45004e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53472e+04 -8.96566e+04 2.99919e+05 2.96250e+02 7.28779e+01 Constr. rmsd 2.94686e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10204999 vol min/aver 0.304! load imb.: force 16.3% pme mesh/force 1.128 Step Time 10205000 20410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46610e+03 2.42530e+04 1.80274e+04 2.08152e+02 3.40963e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59294e+04 -2.82415e+03 -2.58970e+05 6.14118e+02 -1.44887e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55324e+04 -8.93543e+04 2.99860e+05 2.97241e+02 -1.29487e+02 Constr. rmsd 3.00365e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10205999 vol min/aver 0.304! load imb.: force 9.3% pme mesh/force 1.100 Step Time 10206000 20412.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39617e+03 2.43398e+04 1.79137e+04 1.76930e+02 3.42373e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56933e+04 -2.47444e+03 -2.58316e+05 6.17261e+02 -1.44230e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52272e+04 -8.90025e+04 2.99770e+05 2.95608e+02 -4.57720e+01 Constr. rmsd 2.95788e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 10206999 vol min/aver 0.315! load imb.: force 13.3% pme mesh/force 1.125 Step Time 10207000 20414.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47539e+03 2.48230e+04 1.80202e+04 2.08795e+02 3.40749e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56582e+04 -2.19049e+03 -2.58499e+05 6.48488e+02 -1.43448e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55334e+04 -8.79141e+04 2.99826e+05 2.97247e+02 -7.99677e+01 Constr. rmsd 2.96789e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10207999 vol min/aver 0.322! load imb.: force 8.8% pme mesh/force 1.070 Step Time 10208000 20416.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42168e+03 2.44290e+04 1.80679e+04 2.02854e+02 3.52938e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56611e+04 -2.75530e+03 -2.57788e+05 6.27967e+02 -1.43604e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51907e+04 -8.84129e+04 2.99807e+05 2.95412e+02 3.07445e+02 Constr. rmsd 3.16923e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10208999 vol min/aver 0.308! load imb.: force 9.1% pme mesh/force 1.069 Step Time 10209000 20418.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26995e+03 2.44596e+04 1.80471e+04 2.30489e+02 3.55045e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58249e+04 -2.56158e+03 -2.58729e+05 5.87842e+02 -1.44320e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49256e+04 -8.93942e+04 2.99891e+05 2.93993e+02 2.29081e+02 Constr. rmsd 2.91448e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10209999 vol min/aver 0.324! load imb.: force 13.5% pme mesh/force 1.099 Step Time 10210000 20420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61112e+03 2.42771e+04 1.78887e+04 1.77695e+02 3.49077e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60556e+04 -2.13917e+03 -2.58643e+05 6.45359e+02 -1.43636e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56115e+04 -8.80241e+04 3.00003e+05 2.97665e+02 -9.47262e+00 Constr. rmsd 3.07352e-06 DD step 10210999 vol min/aver 0.347 load imb.: force 10.4% pme mesh/force 1.093 Step Time 10211000 20422.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54413e+03 2.45793e+04 1.79491e+04 2.28365e+02 3.50529e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60565e+04 -2.21093e+03 -2.59203e+05 6.51864e+02 -1.43899e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57198e+04 -8.81796e+04 3.00193e+05 2.98244e+02 -1.31508e+02 Constr. rmsd 3.00037e-06 DD step 10211999 vol min/aver 0.302 load imb.: force 11.6% pme mesh/force 1.072 Step Time 10212000 20424.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65891e+03 2.45272e+04 1.80372e+04 1.84274e+02 3.42891e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60603e+04 -2.07441e+03 -2.58529e+05 6.40011e+02 -1.43067e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57618e+04 -8.73052e+04 3.00207e+05 2.98469e+02 2.75594e+02 Constr. rmsd 2.95228e-06 DD step 10212999 vol min/aver 0.307 load imb.: force 13.6% pme mesh/force 1.123 Step Time 10213000 20426.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38667e+03 2.46468e+04 1.80715e+04 2.01908e+02 3.44635e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61730e+04 -2.15641e+03 -2.59165e+05 6.05774e+02 -1.43789e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52002e+04 -8.85890e+04 3.00125e+05 2.95463e+02 7.09920e+01 Constr. rmsd 3.03596e-06 DD step 10213999 vol min/aver 0.297 load imb.: force 11.9% pme mesh/force 1.054 Step Time 10214000 20428.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35396e+03 2.43304e+04 1.79144e+04 2.22919e+02 3.42777e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59777e+04 -2.56288e+03 -2.58964e+05 6.30298e+02 -1.44670e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61968e+04 -8.84727e+04 3.00258e+05 3.00798e+02 -3.73211e+01 Constr. rmsd 2.99777e-06 DD step 10214999 vol min/aver 0.309 load imb.: force 10.6% pme mesh/force 1.068 Step Time 10215000 20430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40347e+03 2.46951e+04 1.78189e+04 1.74787e+02 3.40399e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60853e+04 -2.62666e+03 -2.58507e+05 5.86000e+02 -1.43966e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52752e+04 -8.86905e+04 3.00403e+05 2.95865e+02 1.76111e+02 Constr. rmsd 2.87949e-06 DD step 10215999 vol min/aver 0.320 load imb.: force 9.5% pme mesh/force 1.078 Step Time 10216000 20432.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57093e+03 2.41799e+04 1.77470e+04 1.38318e+02 3.44742e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60122e+04 -2.03792e+03 -2.58785e+05 6.64005e+02 -1.44063e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52163e+04 -8.88466e+04 3.00236e+05 2.95549e+02 1.08350e+02 Constr. rmsd 3.01576e-06 DD step 10216999 vol min/aver 0.318 load imb.: force 11.3% pme mesh/force 1.063 Step Time 10217000 20434.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35625e+03 2.38846e+04 1.78377e+04 2.00371e+02 3.42689e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61372e+04 -1.96073e+03 -2.59662e+05 6.28970e+02 -1.45151e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55968e+04 -8.95539e+04 3.00228e+05 2.97586e+02 1.60622e+02 Constr. rmsd 3.03870e-06 DD step 10217999 vol min/aver 0.321 load imb.: force 10.8% pme mesh/force 1.099 Step Time 10218000 20436.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50624e+03 2.42228e+04 1.80026e+04 2.02545e+02 3.33552e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60792e+04 -2.01301e+03 -2.59204e+05 5.93916e+02 -1.44274e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54392e+04 -8.88352e+04 3.00328e+05 2.96742e+02 -1.08925e+02 Constr. rmsd 3.07737e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10218999 vol min/aver 0.356! load imb.: force 9.3% pme mesh/force 1.105 Step Time 10219000 20438.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42658e+03 2.41591e+04 1.81069e+04 1.74457e+02 3.42269e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59640e+04 -1.73849e+03 -2.60282e+05 6.00238e+02 -1.45167e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45843e+04 -9.05823e+04 3.00498e+05 2.92167e+02 9.44784e+01 Constr. rmsd 2.80978e-06 DD step 10219999 vol min/aver 0.348 load imb.: force 11.1% pme mesh/force 1.101 Step Time 10220000 20440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41878e+03 2.41311e+04 1.79079e+04 1.57183e+02 3.44716e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60404e+04 -2.15667e+03 -2.59618e+05 6.14731e+02 -1.45057e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52287e+04 -8.98288e+04 3.00560e+05 2.95616e+02 2.38707e+02 Constr. rmsd 2.98451e-06 DD step 10220999 vol min/aver 0.313 load imb.: force 9.7% pme mesh/force 1.089 Step Time 10221000 20442.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57770e+03 2.41573e+04 1.78531e+04 2.12028e+02 3.40619e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59110e+04 -2.19847e+03 -2.59510e+05 6.09749e+02 -1.44981e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46483e+04 -9.03330e+04 3.00586e+05 2.92509e+02 -3.09369e+01 Constr. rmsd 2.92209e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10221999 vol min/aver 0.324! load imb.: force 11.5% pme mesh/force 1.126 Step Time 10222000 20444.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42009e+03 2.41969e+04 1.80022e+04 1.87112e+02 3.38148e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57826e+04 -2.34792e+03 -2.59182e+05 6.04021e+02 -1.44955e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52752e+04 -8.96802e+04 3.00494e+05 2.95865e+02 1.72080e+02 Constr. rmsd 3.04955e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10222999 vol min/aver 0.326! load imb.: force 10.6% pme mesh/force 1.093 Step Time 10223000 20446.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47181e+03 2.45273e+04 1.81208e+04 1.51890e+02 3.48948e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58799e+04 -2.39659e+03 -2.59262e+05 6.28306e+02 -1.44390e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57204e+04 -8.86693e+04 3.00686e+05 2.98248e+02 6.24657e+01 Constr. rmsd 3.09322e-06 DD step 10223999 vol min/aver 0.330 load imb.: force 12.1% pme mesh/force 1.083 Step Time 10224000 20448.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51265e+03 2.43736e+04 1.78674e+04 1.92684e+02 3.38535e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59004e+04 -2.24797e+03 -2.58450e+05 6.44210e+02 -1.43822e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56375e+04 -8.81844e+04 3.00642e+05 2.97804e+02 2.21806e+02 Constr. rmsd 3.07371e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10224999 vol min/aver 0.350! load imb.: force 10.1% pme mesh/force 1.079 Step Time 10225000 20450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44114e+03 2.46323e+04 1.78098e+04 2.06086e+02 3.37250e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59328e+04 -2.91122e+03 -2.58485e+05 6.02711e+02 -1.44399e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50368e+04 -8.93621e+04 3.00679e+05 2.94589e+02 -3.43619e+02 Constr. rmsd 2.98505e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10225999 vol min/aver 0.359! load imb.: force 11.0% pme mesh/force 1.127 Step Time 10226000 20452.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41782e+03 2.42128e+04 1.78121e+04 2.01807e+02 3.48424e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57832e+04 -2.45532e+03 -2.59643e+05 5.95986e+02 -1.45590e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48154e+04 -9.07748e+04 3.00754e+05 2.93404e+02 -8.10842e+02 Constr. rmsd 3.01045e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10226999 vol min/aver 0.368! load imb.: force 7.8% pme mesh/force 1.127 Step Time 10227000 20454.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56891e+03 2.42669e+04 1.78373e+04 2.00982e+02 3.33370e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60498e+04 -2.38028e+03 -2.59639e+05 6.41881e+02 -1.45120e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44785e+04 -9.06412e+04 3.00754e+05 2.91600e+02 -1.26212e+02 Constr. rmsd 3.03290e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10227999 vol min/aver 0.342! load imb.: force 8.5% pme mesh/force 1.119 Step Time 10228000 20456.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33825e+03 2.42870e+04 1.77824e+04 2.16806e+02 3.37983e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58800e+04 -2.39613e+03 -2.59597e+05 5.98177e+02 -1.45510e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44521e+04 -9.10582e+04 3.00703e+05 2.91459e+02 -6.70834e-01 Constr. rmsd 2.91637e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10228999 vol min/aver 0.335! load imb.: force 11.1% pme mesh/force 1.095 Step Time 10229000 20458.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44271e+03 2.42721e+04 1.79637e+04 1.67233e+02 3.40868e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57745e+04 -2.46965e+03 -2.58593e+05 5.90125e+02 -1.44444e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44990e+04 -8.99447e+04 3.00738e+05 2.91710e+02 9.78862e+01 Constr. rmsd 2.81063e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10229999 vol min/aver 0.335! load imb.: force 9.6% pme mesh/force 1.069 Step Time 10230000 20460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59323e+03 2.44508e+04 1.79250e+04 1.92787e+02 3.38835e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60672e+04 -1.90661e+03 -2.59285e+05 6.53054e+02 -1.43921e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52512e+04 -8.86696e+04 3.00814e+05 2.95736e+02 3.82456e+02 Constr. rmsd 2.88952e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10230999 vol min/aver 0.332! load imb.: force 10.7% pme mesh/force 1.068 Step Time 10231000 20462.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39308e+03 2.45441e+04 1.78180e+04 1.59263e+02 3.44148e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60480e+04 -2.73882e+03 -2.58664e+05 6.35758e+02 -1.44363e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53965e+04 -8.89666e+04 3.01020e+05 2.96514e+02 -2.40906e+02 Constr. rmsd 3.06598e-06 DD step 10231999 vol min/aver 0.306 load imb.: force 13.1% pme mesh/force 1.081 Step Time 10232000 20464.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21498e+03 2.43604e+04 1.77821e+04 1.80533e+02 3.46415e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61223e+04 -2.31476e+03 -2.59663e+05 5.99469e+02 -1.45254e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52840e+04 -8.99702e+04 3.01003e+05 2.95912e+02 -6.11235e+01 Constr. rmsd 2.91906e-06 DD step 10232999 vol min/aver 0.301 load imb.: force 7.6% pme mesh/force 1.133 Step Time 10233000 20466.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37591e+03 2.42971e+04 1.80977e+04 1.82963e+02 3.48103e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59445e+04 -2.82149e+03 -2.58527e+05 6.38889e+02 -1.44330e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51442e+04 -8.91858e+04 3.01043e+05 2.95164e+02 -1.05988e+02 Constr. rmsd 2.96563e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10233999 vol min/aver 0.309! load imb.: force 9.0% pme mesh/force 1.116 Step Time 10234000 20468.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46712e+03 2.43054e+04 1.80646e+04 2.10973e+02 3.32978e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57749e+04 -2.55022e+03 -2.59323e+05 5.95425e+02 -1.45125e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51212e+04 -9.00035e+04 3.00962e+05 2.95041e+02 -1.59609e+02 Constr. rmsd 3.03444e-06 DD step 10234999 vol min/aver 0.314 load imb.: force 9.9% pme mesh/force 1.119 Step Time 10235000 20470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49498e+03 2.45132e+04 1.79490e+04 1.89420e+02 3.34372e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61678e+04 -2.69301e+03 -2.58506e+05 6.00972e+02 -1.43940e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52599e+04 -8.86804e+04 3.01075e+05 2.95783e+02 -4.12254e+02 Constr. rmsd 3.05276e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10235999 vol min/aver 0.305! load imb.: force 13.1% pme mesh/force 1.112 Step Time 10236000 20472.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58015e+03 2.43078e+04 1.79128e+04 1.90035e+02 3.33334e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61214e+04 -3.02061e+03 -2.58750e+05 6.05864e+02 -1.44720e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50771e+04 -8.96425e+04 3.01318e+05 2.94804e+02 -9.96467e+01 Constr. rmsd 2.91450e-06 DD step 10236999 vol min/aver 0.299 load imb.: force 10.9% pme mesh/force 1.107 Step Time 10237000 20474.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49037e+03 2.42340e+04 1.79031e+04 2.08546e+02 3.39858e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60619e+04 -2.30100e+03 -2.59976e+05 6.04787e+02 -1.45376e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56247e+04 -8.97513e+04 3.01319e+05 2.97735e+02 1.47118e+02 Constr. rmsd 2.98852e-06 DD step 10237999 vol min/aver 0.315 load imb.: force 13.3% pme mesh/force 1.133 Step Time 10238000 20476.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53807e+03 2.46882e+04 1.80256e+04 2.07267e+02 3.40613e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61572e+04 -2.54626e+03 -2.59361e+05 6.32312e+02 -1.44252e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56371e+04 -8.86154e+04 3.01258e+05 2.97802e+02 2.85765e+02 Constr. rmsd 2.94551e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10238999 vol min/aver 0.316! load imb.: force 9.9% pme mesh/force 1.109 Step Time 10239000 20478.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44559e+03 2.44809e+04 1.81051e+04 1.77251e+02 3.46033e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61153e+04 -2.92683e+03 -2.58899e+05 6.36502e+02 -1.44405e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52184e+04 -8.91865e+04 3.01272e+05 2.95561e+02 -5.07776e+00 Constr. rmsd 3.01599e-06 DD step 10239999 vol min/aver 0.311 load imb.: force 9.9% pme mesh/force 1.129 Step Time 10240000 20480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57293e+03 2.45121e+04 1.78991e+04 1.96019e+02 3.33860e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59984e+04 -2.76944e+03 -2.58367e+05 6.30156e+02 -1.43989e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48910e+04 -8.90979e+04 3.01238e+05 2.93808e+02 -2.43619e+02 Constr. rmsd 2.98458e-06 DD step 10240999 vol min/aver 0.315 load imb.: force 10.1% pme mesh/force 1.100 Step Time 10241000 20482.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30132e+03 2.43272e+04 1.79721e+04 1.43316e+02 3.33265e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60279e+04 -2.21592e+03 -2.59504e+05 5.98495e+02 -1.45017e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56809e+04 -8.93365e+04 3.01295e+05 2.98036e+02 -1.47794e+02 Constr. rmsd 3.00036e-06 DD step 10241999 vol min/aver 0.312 load imb.: force 10.3% pme mesh/force 1.102 Step Time 10242000 20484.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34249e+03 2.42981e+04 1.79478e+04 2.06308e+02 3.47321e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61359e+04 -3.08336e+03 -2.58093e+05 6.11587e+02 -1.44161e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57373e+04 -8.84238e+04 3.01296e+05 2.98338e+02 1.60033e+02 Constr. rmsd 2.97867e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10242999 vol min/aver 0.331! load imb.: force 9.6% pme mesh/force 1.111 Step Time 10243000 20486.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53696e+03 2.44771e+04 1.78529e+04 1.98404e+02 3.41306e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61665e+04 -2.30766e+03 -2.58876e+05 5.96059e+02 -1.43942e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49986e+04 -8.89438e+04 3.01328e+05 2.94384e+02 -7.46277e+01 Constr. rmsd 3.13029e-06 DD step 10243999 vol min/aver 0.324 load imb.: force 11.6% pme mesh/force 1.073 Step Time 10244000 20488.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52798e+03 2.42620e+04 1.79698e+04 1.81907e+02 3.35036e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59389e+04 -1.51057e+03 -2.59737e+05 6.19068e+02 -1.44397e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58606e+04 -8.85367e+04 3.01496e+05 2.98998e+02 -9.39946e+01 Constr. rmsd 3.00611e-06 DD step 10244999 vol min/aver 0.342 load imb.: force 10.6% pme mesh/force 1.108 Step Time 10245000 20490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32017e+03 2.41959e+04 1.80632e+04 1.79021e+02 3.44037e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62479e+04 -1.85634e+03 -2.60249e+05 6.33092e+02 -1.45025e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55046e+04 -8.95207e+04 3.01459e+05 2.97092e+02 2.73512e+02 Constr. rmsd 3.02959e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10245999 vol min/aver 0.336! load imb.: force 8.0% pme mesh/force 1.089 Step Time 10246000 20492.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41087e+03 2.43169e+04 1.78004e+04 2.38945e+02 3.30021e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59581e+04 -2.19179e+03 -2.59952e+05 5.92820e+02 -1.45526e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52966e+04 -9.02289e+04 3.01606e+05 2.95979e+02 2.19394e+02 Constr. rmsd 3.00305e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10246999 vol min/aver 0.337! load imb.: force 11.0% pme mesh/force 1.091 Step Time 10247000 20494.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49927e+03 2.39422e+04 1.77627e+04 1.89484e+02 3.39871e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61795e+04 -2.23563e+03 -2.60019e+05 6.24034e+02 -1.45659e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53351e+04 -9.03235e+04 3.01485e+05 2.96185e+02 -2.55411e+02 Constr. rmsd 2.96052e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10247999 vol min/aver 0.312! load imb.: force 13.4% pme mesh/force 1.107 Step Time 10248000 20496.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44828e+03 2.42639e+04 1.78252e+04 1.96386e+02 3.40982e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61768e+04 -2.61744e+03 -2.59204e+05 5.80029e+02 -1.44921e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58149e+04 -8.91061e+04 3.01482e+05 2.98753e+02 -6.70001e+02 Constr. rmsd 3.04539e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10248999 vol min/aver 0.313! load imb.: force 10.7% pme mesh/force 1.121 Step Time 10249000 20498.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69540e+03 2.44736e+04 1.79413e+04 1.71858e+02 3.31652e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57606e+04 -2.58897e+03 -2.58154e+05 6.21551e+02 -1.43762e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53053e+04 -8.84565e+04 3.01637e+05 2.96026e+02 -6.94252e+01 Constr. rmsd 3.04363e-06 DD step 10249999 vol min/aver 0.325 load imb.: force 11.3% pme mesh/force 1.106 Step Time 10250000 20500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44033e+03 2.45286e+04 1.79830e+04 1.92954e+02 3.35630e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59233e+04 -2.60248e+03 -2.58530e+05 6.19058e+02 -1.44089e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60032e+04 -8.80861e+04 3.01740e+05 2.99761e+02 4.89035e+01 Constr. rmsd 2.92858e-06 DD step 10250999 vol min/aver 0.318 load imb.: force 11.9% pme mesh/force 1.113 Step Time 10251000 20502.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29953e+03 2.48165e+04 1.79833e+04 1.56355e+02 3.48371e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61331e+04 -2.87888e+03 -2.57437e+05 5.95861e+02 -1.42848e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57351e+04 -8.71126e+04 3.01599e+05 2.98326e+02 3.36040e+02 Constr. rmsd 3.07575e-06 DD step 10251999 vol min/aver 0.327 load imb.: force 12.9% pme mesh/force 1.111 Step Time 10252000 20504.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51009e+03 2.43341e+04 1.78988e+04 1.91852e+02 3.40187e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59285e+04 -2.16143e+03 -2.58783e+05 5.71865e+02 -1.44108e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55466e+04 -8.85612e+04 3.01635e+05 2.97318e+02 2.61682e+02 Constr. rmsd 2.99696e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10252999 vol min/aver 0.322! load imb.: force 9.5% pme mesh/force 1.113 Step Time 10253000 20506.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63065e+03 2.42293e+04 1.79539e+04 1.97525e+02 3.48571e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59732e+04 -1.97542e+03 -2.59390e+05 6.38510e+02 -1.44257e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52903e+04 -8.89666e+04 3.01672e+05 2.95946e+02 2.12105e+02 Constr. rmsd 3.01484e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10253999 vol min/aver 0.318! load imb.: force 9.7% pme mesh/force 1.122 Step Time 10254000 20508.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50882e+03 2.41346e+04 1.80878e+04 1.67627e+02 3.44500e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60013e+04 -2.19163e+03 -2.58698e+05 6.35945e+02 -1.43908e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52515e+04 -8.86566e+04 3.01653e+05 2.95738e+02 -1.88131e+02 Constr. rmsd 3.06302e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10254999 vol min/aver 0.322! load imb.: force 9.5% pme mesh/force 1.121 Step Time 10255000 20510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50833e+03 2.42702e+04 1.79637e+04 1.85480e+02 3.49394e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61634e+04 -2.22002e+03 -2.59038e+05 6.34516e+02 -1.44038e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49436e+04 -8.90948e+04 3.01704e+05 2.94090e+02 -1.74380e+02 Constr. rmsd 2.91663e-06 DD step 10255999 vol min/aver 0.298 load imb.: force 12.9% pme mesh/force 1.098 Step Time 10256000 20512.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37143e+03 2.45478e+04 1.78297e+04 1.86946e+02 3.34830e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62010e+04 -2.03529e+03 -2.59467e+05 5.85772e+02 -1.44432e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53404e+04 -8.90914e+04 3.01810e+05 2.96214e+02 -3.72104e+01 Constr. rmsd 2.99259e-06 DD step 10256999 vol min/aver 0.294 load imb.: force 11.1% pme mesh/force 1.151 Step Time 10257000 20514.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45091e+03 2.41809e+04 1.78932e+04 1.94621e+02 3.42760e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62044e+04 -2.40197e+03 -2.59306e+05 6.00798e+02 -1.44755e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49432e+04 -8.98118e+04 3.01950e+05 2.94088e+02 2.20961e+02 Constr. rmsd 3.15161e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10257999 vol min/aver 0.306! load imb.: force 10.5% pme mesh/force 1.087 Step Time 10258000 20516.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55040e+03 2.42831e+04 1.79043e+04 2.03837e+02 3.38577e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62162e+04 -2.49361e+03 -2.58502e+05 5.79983e+02 -1.43872e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51692e+04 -8.87027e+04 3.01998e+05 2.95297e+02 -5.27483e+01 Constr. rmsd 3.09498e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10258999 vol min/aver 0.334! load imb.: force 8.6% pme mesh/force 1.098 Step Time 10259000 20518.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29277e+03 2.44965e+04 1.78664e+04 2.06986e+02 3.32071e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61121e+04 -2.17250e+03 -2.59187e+05 6.21976e+02 -1.44442e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49865e+04 -8.94553e+04 3.02002e+05 2.94319e+02 -1.02547e+02 Constr. rmsd 3.06908e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10259999 vol min/aver 0.312! load imb.: force 8.7% pme mesh/force 1.115 Step Time 10260000 20520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45034e+03 2.44341e+04 1.79866e+04 1.82324e+02 3.40878e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60216e+04 -2.67692e+03 -2.59351e+05 6.14879e+02 -1.44929e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.38961e+04 -9.10332e+04 3.02121e+05 2.88483e+02 -2.29743e+02 Constr. rmsd 2.93995e-06 DD step 10260999 vol min/aver 0.338 load imb.: force 12.5% pme mesh/force 1.117 Step Time 10261000 20522.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48870e+03 2.41535e+04 1.77873e+04 2.11156e+02 3.37944e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61241e+04 -2.46012e+03 -2.59736e+05 6.41353e+02 -1.45410e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53173e+04 -9.00932e+04 3.02116e+05 2.96090e+02 1.25993e+02 Constr. rmsd 2.96441e-06 DD step 10261999 vol min/aver 0.330 load imb.: force 9.2% pme mesh/force 1.114 Step Time 10262000 20524.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50585e+03 2.40597e+04 1.78735e+04 2.07103e+02 3.43718e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59988e+04 -2.87745e+03 -2.58533e+05 6.35201e+02 -1.44693e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49976e+04 -8.96952e+04 3.02157e+05 2.94379e+02 -3.03406e+01 Constr. rmsd 2.90782e-06 DD step 10262999 vol min/aver 0.344 load imb.: force 9.5% pme mesh/force 1.138 Step Time 10263000 20526.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45491e+03 2.40926e+04 1.78472e+04 1.76520e+02 3.40877e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59568e+04 -2.17799e+03 -2.59754e+05 5.85751e+02 -1.45410e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52334e+04 -9.01764e+04 3.02192e+05 2.95641e+02 3.87537e+02 Constr. rmsd 2.93857e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10263999 vol min/aver 0.323! load imb.: force 10.2% pme mesh/force 1.127 Step Time 10264000 20528.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37969e+03 2.43400e+04 1.78921e+04 1.73214e+02 3.41589e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59092e+04 -2.63967e+03 -2.59210e+05 6.11763e+02 -1.45128e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52259e+04 -8.99016e+04 3.02231e+05 2.95601e+02 1.51331e+02 Constr. rmsd 2.94104e-06 DD step 10264999 vol min/aver 0.317 load imb.: force 9.0% pme mesh/force 1.083 Step Time 10265000 20530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36122e+03 2.40750e+04 1.79109e+04 1.92365e+02 3.54519e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62603e+04 -1.61611e+03 -2.60552e+05 6.61724e+02 -1.45162e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54855e+04 -8.96762e+04 3.02165e+05 2.96990e+02 2.37905e+02 Constr. rmsd 2.95731e-06 DD step 10265999 vol min/aver 0.310 load imb.: force 12.1% pme mesh/force 1.082 Step Time 10266000 20532.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54883e+03 2.38409e+04 1.79004e+04 1.82433e+02 3.45275e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61787e+04 -1.58790e+03 -2.60522e+05 6.37055e+02 -1.45369e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54581e+04 -8.99112e+04 3.02267e+05 2.96843e+02 4.27053e+02 Constr. rmsd 3.01818e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10266999 vol min/aver 0.306! load imb.: force 9.8% pme mesh/force 1.145 Step Time 10267000 20534.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43152e+03 2.41097e+04 1.80131e+04 1.85267e+02 3.51016e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62237e+04 -2.30217e+03 -2.59747e+05 6.15929e+02 -1.44960e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47777e+04 -9.01826e+04 3.02233e+05 2.93202e+02 8.94387e+01 Constr. rmsd 3.01449e-06 DD step 10267999 vol min/aver 0.309 load imb.: force 13.5% pme mesh/force 1.096 Step Time 10268000 20536.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44308e+03 2.46525e+04 1.78776e+04 1.88705e+02 3.47932e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61686e+04 -1.81600e+03 -2.59892e+05 5.81071e+02 -1.44317e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58356e+04 -8.84815e+04 3.02323e+05 2.98864e+02 8.39779e+02 Constr. rmsd 2.94326e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 10268999 vol min/aver 0.326! load imb.: force 9.5% pme mesh/force 1.121 Step Time 10269000 20538.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51593e+03 2.44940e+04 1.79709e+04 1.85962e+02 3.35967e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58732e+04 -3.02597e+03 -2.58474e+05 6.16433e+02 -1.44484e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49917e+04 -8.94926e+04 3.02262e+05 2.94347e+02 -4.90814e+02 Constr. rmsd 2.88701e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10269999 vol min/aver 0.317! load imb.: force 11.5% pme mesh/force 1.087 Step Time 10270000 20540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.75931e+03 2.42923e+04 1.80404e+04 1.72522e+02 3.49559e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60492e+04 -2.29309e+03 -2.59002e+05 6.24003e+02 -1.43862e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52978e+04 -8.85642e+04 3.02367e+05 2.95986e+02 -6.38933e+02 Constr. rmsd 3.03861e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10270999 vol min/aver 0.313! load imb.: force 12.3% pme mesh/force 1.097 Step Time 10271000 20542.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56514e+03 2.42558e+04 1.81885e+04 2.16652e+02 3.33956e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59520e+04 -2.29290e+03 -2.59219e+05 6.43782e+02 -1.44351e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51668e+04 -8.91841e+04 3.02325e+05 2.95284e+02 -2.27888e+02 Constr. rmsd 2.98562e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10271999 vol min/aver 0.317! load imb.: force 10.1% pme mesh/force 1.130 Step Time 10272000 20544.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36751e+03 2.43273e+04 1.80226e+04 2.14209e+02 3.43576e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60315e+04 -2.05396e+03 -2.59508e+05 5.99428e+02 -1.44563e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52544e+04 -8.93091e+04 3.02422e+05 2.95753e+02 9.67993e+01 Constr. rmsd 3.02752e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10272999 vol min/aver 0.336! load imb.: force 8.0% pme mesh/force 1.095 Step Time 10273000 20546.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46230e+03 2.41208e+04 1.78636e+04 1.98348e+02 3.44353e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59270e+04 -2.68055e+03 -2.57936e+05 6.54504e+02 -1.43946e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54127e+04 -8.85337e+04 3.02487e+05 2.96601e+02 1.12858e+02 Constr. rmsd 3.04514e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10273999 vol min/aver 0.344! load imb.: force 9.8% pme mesh/force 1.100 Step Time 10274000 20548.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66656e+03 2.45026e+04 1.79247e+04 2.07225e+02 3.27318e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57715e+04 -2.38094e+03 -2.58635e+05 6.20621e+02 -1.44050e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52289e+04 -8.88208e+04 3.02580e+05 2.95617e+02 -4.39033e+02 Constr. rmsd 2.90325e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10274999 vol min/aver 0.362! load imb.: force 10.7% pme mesh/force 1.145 Step Time 10275000 20550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52157e+03 2.43026e+04 1.80282e+04 1.87517e+02 3.41528e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58600e+04 -2.36065e+03 -2.58657e+05 6.61362e+02 -1.44041e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49078e+04 -8.91333e+04 3.02594e+05 2.93898e+02 -2.43527e+02 Constr. rmsd 2.99105e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 10275999 vol min/aver 0.340! load imb.: force 9.6% pme mesh/force 1.105 Step Time 10276000 20552.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50224e+03 2.44016e+04 1.76737e+04 1.63947e+02 3.45313e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60364e+04 -2.14291e+03 -2.59199e+05 6.57225e+02 -1.44453e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52657e+04 -8.91875e+04 3.02558e+05 2.95814e+02 5.54717e+02 Constr. rmsd 2.95637e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10276999 vol min/aver 0.332! load imb.: force 9.2% pme mesh/force 1.070 Step Time 10277000 20554.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48238e+03 2.42801e+04 1.79304e+04 1.62959e+02 3.43506e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60045e+04 -2.15684e+03 -2.59315e+05 6.05751e+02 -1.44571e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59726e+04 -8.85986e+04 3.02675e+05 2.99598e+02 1.02364e+02 Constr. rmsd 3.07048e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10277999 vol min/aver 0.336! load imb.: force 9.1% pme mesh/force 1.086 Step Time 10278000 20556.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60700e+03 2.46822e+04 1.78153e+04 2.01370e+02 3.37308e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60628e+04 -2.30092e+03 -2.58918e+05 6.30781e+02 -1.43847e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62287e+04 -8.76181e+04 3.02705e+05 3.00968e+02 -5.21611e+02 Constr. rmsd 3.13309e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10278999 vol min/aver 0.344! load imb.: force 9.8% pme mesh/force 1.127 Step Time 10279000 20558.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71077e+03 2.43994e+04 1.80079e+04 2.05493e+02 3.37346e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59920e+04 -2.10440e+03 -2.58770e+05 6.34674e+02 -1.43550e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59625e+04 -8.75878e+04 3.02799e+05 2.99543e+02 -2.14838e+02 Constr. rmsd 3.01490e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10279999 vol min/aver 0.320! load imb.: force 10.1% pme mesh/force 1.126 Step Time 10280000 20560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72989e+03 2.43575e+04 1.79608e+04 1.95615e+02 3.44911e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60293e+04 -2.65641e+03 -2.58557e+05 6.20371e+02 -1.43871e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54125e+04 -8.84582e+04 3.02627e+05 2.96599e+02 -2.61619e+02 Constr. rmsd 2.89005e-06 DD step 10280999 vol min/aver 0.334 load imb.: force 14.2% pme mesh/force 1.092 Step Time 10281000 20562.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60711e+03 2.43259e+04 1.80110e+04 1.34323e+02 3.39818e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61429e+04 -1.73956e+03 -2.59559e+05 6.44504e+02 -1.44035e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51450e+04 -8.88899e+04 3.02765e+05 2.95168e+02 -2.85394e+02 Constr. rmsd 2.99356e-06 DD step 10281999 vol min/aver 0.341 load imb.: force 10.9% pme mesh/force 1.133 Step Time 10282000 20564.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65133e+03 2.46509e+04 1.79752e+04 2.18512e+02 3.36916e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60310e+04 -2.11570e+03 -2.59013e+05 6.04020e+02 -1.43629e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54862e+04 -8.81424e+04 3.02672e+05 2.96994e+02 -3.56179e+02 Constr. rmsd 2.96032e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10282999 vol min/aver 0.322! load imb.: force 12.5% pme mesh/force 1.078 Step Time 10283000 20566.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61069e+03 2.42874e+04 1.78906e+04 1.90017e+02 3.46222e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62179e+04 -1.87938e+03 -2.59509e+05 6.20104e+02 -1.44110e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55003e+04 -8.86093e+04 3.02566e+05 2.97070e+02 4.83080e+02 Constr. rmsd 3.12349e-06 DD step 10283999 vol min/aver 0.326 load imb.: force 13.1% pme mesh/force 1.078 Step Time 10284000 20568.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41432e+03 2.43921e+04 1.79230e+04 1.71953e+02 3.50261e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60027e+04 -2.22317e+03 -2.59038e+05 6.71754e+02 -1.44183e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53661e+04 -8.88170e+04 3.02711e+05 2.96351e+02 -3.60152e+02 Constr. rmsd 2.91327e-06 DD step 10284999 vol min/aver 0.328 load imb.: force 12.5% pme mesh/force 1.118 Step Time 10285000 20570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65099e+03 2.41971e+04 1.78222e+04 1.67118e+02 3.46550e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60699e+04 -2.34305e+03 -2.59417e+05 6.63777e+02 -1.44723e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54980e+04 -8.92252e+04 3.02970e+05 2.97057e+02 -1.44765e+02 Constr. rmsd 3.02997e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10285999 vol min/aver 0.327! load imb.: force 10.5% pme mesh/force 1.131 Step Time 10286000 20572.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44736e+03 2.44177e+04 1.79852e+04 1.94148e+02 3.46106e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59419e+04 -1.66816e+03 -2.59801e+05 5.88869e+02 -1.44433e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54896e+04 -8.89433e+04 3.02976e+05 2.97012e+02 -2.60857e+02 Constr. rmsd 3.13291e-06 DD step 10286999 vol min/aver 0.318 load imb.: force 8.6% pme mesh/force 1.117 Step Time 10287000 20574.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48724e+03 2.40913e+04 1.80023e+04 1.77419e+02 3.40450e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61771e+04 -2.14547e+03 -2.59721e+05 6.09376e+02 -1.44917e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59308e+04 -8.89860e+04 3.02925e+05 2.99374e+02 -2.89876e+02 Constr. rmsd 3.14594e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10287999 vol min/aver 0.336! load imb.: force 7.3% pme mesh/force 1.094 Step Time 10288000 20576.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36632e+03 2.42374e+04 1.80048e+04 1.90606e+02 3.39222e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59496e+04 -1.92430e+03 -2.59547e+05 6.01890e+02 -1.44729e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50649e+04 -8.96639e+04 3.03076e+05 2.94739e+02 1.41773e+02 Constr. rmsd 2.95591e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10288999 vol min/aver 0.312! load imb.: force 13.5% pme mesh/force 1.120 Step Time 10289000 20578.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44131e+03 2.45868e+04 1.77943e+04 2.07113e+02 3.34393e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58695e+04 -3.12430e+03 -2.58427e+05 6.11348e+02 -1.44697e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51062e+04 -8.95908e+04 3.03103e+05 2.94960e+02 -2.91184e+02 Constr. rmsd 2.98471e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10289999 vol min/aver 0.289! load imb.: force 17.6% pme mesh/force 1.069 Step Time 10290000 20580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49589e+03 2.43791e+04 1.79935e+04 1.81430e+02 3.47421e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60521e+04 -1.67427e+03 -2.59847e+05 6.00274e+02 -1.44345e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60050e+04 -8.83398e+04 3.03044e+05 2.99771e+02 1.84029e+02 Constr. rmsd 2.97030e-06 DD step 10290999 vol min/aver 0.304 load imb.: force 13.5% pme mesh/force 1.113 Step Time 10291000 20582.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43452e+03 2.46836e+04 1.79168e+04 1.78937e+02 3.42860e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58400e+04 -1.72990e+03 -2.59301e+05 5.93313e+02 -1.43956e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48003e+04 -8.91553e+04 3.03160e+05 2.93323e+02 2.59072e+01 Constr. rmsd 2.87082e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10291999 vol min/aver 0.314! load imb.: force 11.0% pme mesh/force 1.125 Step Time 10292000 20584.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58676e+03 2.46747e+04 1.80342e+04 1.91395e+02 3.43505e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59152e+04 -2.24071e+03 -2.58401e+05 6.05088e+02 -1.43200e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54347e+04 -8.77649e+04 3.03157e+05 2.96718e+02 7.67668e+01 Constr. rmsd 3.02467e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 10292999 vol min/aver 0.310! load imb.: force 12.7% pme mesh/force 1.098 Step Time 10293000 20586.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56479e+03 2.44540e+04 1.79978e+04 2.12022e+02 3.41344e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58133e+04 -1.94634e+03 -2.58543e+05 6.04528e+02 -1.43429e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58050e+04 -8.76241e+04 3.03162e+05 2.98700e+02 4.98469e+02 Constr. rmsd 3.01453e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10293999 vol min/aver 0.320! load imb.: force 10.0% pme mesh/force 1.113 Step Time 10294000 20588.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43419e+03 2.44962e+04 1.80786e+04 1.83548e+02 3.53958e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60140e+04 -2.65951e+03 -2.58103e+05 5.67914e+02 -1.43448e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57157e+04 -8.77327e+04 3.03339e+05 2.98222e+02 -1.38160e+02 Constr. rmsd 3.10381e-06 DD step 10294999 vol min/aver 0.298 load imb.: force 9.9% pme mesh/force 1.125 Step Time 10295000 20590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65319e+03 2.45976e+04 1.77693e+04 1.92116e+02 3.39861e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60857e+04 -2.63184e+03 -2.58728e+05 5.76817e+02 -1.44086e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47057e+04 -8.93805e+04 3.03263e+05 2.92816e+02 -2.25413e+02 Constr. rmsd 3.07255e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10295999 vol min/aver 0.322! load imb.: force 9.2% pme mesh/force 1.144 Step Time 10296000 20592.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49355e+03 2.42541e+04 1.79030e+04 1.95626e+02 3.39911e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60648e+04 -2.01302e+03 -2.59354e+05 5.75988e+02 -1.44481e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55806e+04 -8.89005e+04 3.03258e+05 2.97499e+02 1.93938e+02 Constr. rmsd 3.09557e-06 DD step 10296999 vol min/aver 0.309 load imb.: force 9.1% pme mesh/force 1.078 Step Time 10297000 20594.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31004e+03 2.42877e+04 1.78978e+04 2.17165e+02 3.34188e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60860e+04 -1.63403e+03 -2.59664e+05 6.11929e+02 -1.44546e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53614e+04 -8.91845e+04 3.03492e+05 2.96326e+02 3.61784e+02 Constr. rmsd 3.12257e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10297999 vol min/aver 0.322! load imb.: force 9.6% pme mesh/force 1.123 Step Time 10298000 20596.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42197e+03 2.42767e+04 1.78652e+04 1.83773e+02 3.48682e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64087e+04 -1.97563e+03 -2.60019e+05 5.78538e+02 -1.44773e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53791e+04 -8.93938e+04 3.03685e+05 2.96421e+02 1.38880e+02 Constr. rmsd 2.98974e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10298999 vol min/aver 0.304! load imb.: force 8.6% pme mesh/force 1.143 Step Time 10299000 20598.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43711e+03 2.44706e+04 1.76901e+04 1.85964e+02 3.38846e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60909e+04 -2.35044e+03 -2.59445e+05 6.25278e+02 -1.44907e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53137e+04 -8.95933e+04 3.03583e+05 2.96071e+02 1.37273e+02 Constr. rmsd 3.05862e-06 DD step 10299999 vol min/aver 0.299 load imb.: force 12.3% pme mesh/force 1.092 Step Time 10300000 20600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45126e+03 2.43084e+04 1.79214e+04 1.83043e+02 3.39550e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58424e+04 -2.55217e+03 -2.58632e+05 5.93717e+02 -1.44488e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57473e+04 -8.87407e+04 3.03487e+05 2.98392e+02 -3.37518e+01 Constr. rmsd 3.07032e-06 DD step 10300999 vol min/aver 0.299 load imb.: force 9.9% pme mesh/force 1.118 Step Time 10301000 20602.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43070e+03 2.41761e+04 1.80780e+04 2.24681e+02 3.48514e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60544e+04 -1.87296e+03 -2.59178e+05 6.08069e+02 -1.43994e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55917e+04 -8.84021e+04 3.03475e+05 2.97559e+02 2.57038e+02 Constr. rmsd 2.95019e-06 DD step 10301999 vol min/aver 0.328 load imb.: force 11.5% pme mesh/force 1.117 Step Time 10302000 20604.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61742e+03 2.42213e+04 1.79167e+04 1.85224e+02 3.37724e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59696e+04 -2.05431e+03 -2.59321e+05 6.19847e+02 -1.44468e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53044e+04 -8.91637e+04 3.03382e+05 2.96021e+02 -3.51280e+01 Constr. rmsd 3.10541e-06 DD step 10302999 vol min/aver 0.330 load imb.: force 10.0% pme mesh/force 1.102 Step Time 10303000 20606.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33192e+03 2.40447e+04 1.81122e+04 1.73105e+02 3.47512e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59461e+04 -2.17718e+03 -2.58639e+05 6.24254e+02 -1.44108e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56554e+04 -8.84530e+04 3.03360e+05 2.97900e+02 6.02164e+02 Constr. rmsd 3.09111e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10303999 vol min/aver 0.311! load imb.: force 12.4% pme mesh/force 1.081 Step Time 10304000 20608.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47945e+03 2.45366e+04 1.81097e+04 1.83968e+02 3.45887e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60070e+04 -2.48673e+03 -2.58164e+05 6.19519e+02 -1.43256e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59312e+04 -8.73244e+04 3.03569e+05 2.99376e+02 -1.92937e+02 Constr. rmsd 2.95508e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10304999 vol min/aver 0.298! load imb.: force 10.3% pme mesh/force 1.085 Step Time 10305000 20610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51189e+03 2.40202e+04 1.78741e+04 1.88845e+02 3.54146e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61861e+04 -1.24937e+03 -2.59413e+05 6.14900e+02 -1.43725e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57859e+04 -8.79394e+04 3.03577e+05 2.98598e+02 4.43190e+02 Constr. rmsd 3.02019e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10305999 vol min/aver 0.306! load imb.: force 8.5% pme mesh/force 1.130 Step Time 10306000 20612.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31218e+03 2.44629e+04 1.79642e+04 2.07043e+02 3.54326e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59894e+04 -2.72929e+03 -2.58617e+05 6.07264e+02 -1.44260e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45461e+04 -8.97142e+04 3.03552e+05 2.91962e+02 5.61685e+01 Constr. rmsd 2.93062e-06 DD step 10306999 vol min/aver 0.310 load imb.: force 10.9% pme mesh/force 1.081 Step Time 10307000 20614.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36675e+03 2.43276e+04 1.77367e+04 1.43690e+02 3.39712e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60989e+04 -2.15524e+03 -2.58803e+05 6.15108e+02 -1.44273e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50837e+04 -8.91889e+04 3.03570e+05 2.94839e+02 5.01091e+01 Constr. rmsd 2.90925e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10307999 vol min/aver 0.314! load imb.: force 10.5% pme mesh/force 1.107 Step Time 10308000 20616.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58328e+03 2.45972e+04 1.78974e+04 1.82068e+02 3.39230e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59946e+04 -2.70490e+03 -2.58357e+05 6.11607e+02 -1.43803e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56176e+04 -8.81859e+04 3.03672e+05 2.97697e+02 -4.01422e+02 Constr. rmsd 2.93827e-06 DD step 10308999 vol min/aver 0.310 load imb.: force 9.7% pme mesh/force 1.100 Step Time 10309000 20618.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41779e+03 2.42040e+04 1.79470e+04 1.91467e+02 3.45676e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61041e+04 -2.47597e+03 -2.58821e+05 6.28596e+02 -1.44348e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45543e+04 -8.97933e+04 3.03763e+05 2.92006e+02 2.31546e+02 Constr. rmsd 2.97935e-06 DD step 10309999 vol min/aver 0.324 load imb.: force 8.8% pme mesh/force 1.076 Step Time 10310000 20620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45436e+03 2.41048e+04 1.79316e+04 1.46643e+02 3.46216e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60427e+04 -1.93601e+03 -2.59767e+05 6.07777e+02 -1.44953e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55187e+04 -8.94338e+04 3.03861e+05 2.97168e+02 3.05825e+01 Constr. rmsd 2.87172e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 10310999 vol min/aver 0.304! load imb.: force 8.8% pme mesh/force 1.068 Step Time 10311000 20622.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22291e+03 2.41716e+04 1.78744e+04 1.75337e+02 3.39252e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61897e+04 -2.77618e+03 -2.58390e+05 6.49939e+02 -1.44489e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53370e+04 -8.91524e+04 3.03917e+05 2.96195e+02 1.32378e+02 Constr. rmsd 2.90484e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10311999 vol min/aver 0.325! load imb.: force 11.1% pme mesh/force 1.116 Step Time 10312000 20624.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49656e+03 2.41063e+04 1.78540e+04 1.79638e+02 3.53058e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64325e+04 -2.48192e+03 -2.59551e+05 6.43583e+02 -1.44790e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50977e+04 -8.96919e+04 3.03931e+05 2.94914e+02 2.16973e+02 Constr. rmsd 3.04222e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10312999 vol min/aver 0.337! load imb.: force 11.5% pme mesh/force 1.097 Step Time 10313000 20626.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49844e+03 2.44314e+04 1.77894e+04 1.85763e+02 3.35320e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60172e+04 -3.08357e+03 -2.58744e+05 6.15212e+02 -1.44937e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49368e+04 -9.00001e+04 3.03930e+05 2.94053e+02 -6.70325e+02 Constr. rmsd 2.90314e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10313999 vol min/aver 0.339! load imb.: force 9.5% pme mesh/force 1.108 Step Time 10314000 20628.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54751e+03 2.45529e+04 1.78826e+04 2.14230e+02 3.33637e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61184e+04 -1.71716e+03 -2.59043e+05 6.08096e+02 -1.43500e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49784e+04 -8.85219e+04 3.03887e+05 2.94276e+02 -2.61546e+02 Constr. rmsd 3.06760e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10314999 vol min/aver 0.352! load imb.: force 11.2% pme mesh/force 1.115 Step Time 10315000 20630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53288e+03 2.44918e+04 1.78380e+04 2.01430e+02 3.39279e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61399e+04 -2.43495e+03 -2.58717e+05 6.41257e+02 -1.43914e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53870e+04 -8.85266e+04 3.03994e+05 2.96463e+02 1.81900e+00 Constr. rmsd 3.03220e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10315999 vol min/aver 0.340! load imb.: force 10.3% pme mesh/force 1.103 Step Time 10316000 20632.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43953e+03 2.42106e+04 1.78402e+04 2.40707e+02 3.42960e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61638e+04 -2.62999e+03 -2.58644e+05 6.08103e+02 -1.44342e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58145e+04 -8.85274e+04 3.03998e+05 2.98751e+02 1.12367e+02 Constr. rmsd 3.05059e-06 DD step 10316999 vol min/aver 0.334 load imb.: force 7.8% pme mesh/force 1.103 Step Time 10317000 20634.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56642e+03 2.43320e+04 1.79904e+04 2.02091e+02 3.37774e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62254e+04 -2.57425e+03 -2.58556e+05 6.03402e+02 -1.43833e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50302e+04 -8.88027e+04 3.03988e+05 2.94553e+02 -2.54361e+02 Constr. rmsd 3.00672e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10317999 vol min/aver 0.338! load imb.: force 12.0% pme mesh/force 1.114 Step Time 10318000 20636.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55638e+03 2.43129e+04 1.79539e+04 1.91853e+02 3.46802e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63009e+04 -2.80080e+03 -2.58449e+05 6.13748e+02 -1.43852e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56352e+04 -8.82166e+04 3.03990e+05 2.97792e+02 -9.07672e+01 Constr. rmsd 3.00122e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10318999 vol min/aver 0.326! load imb.: force 11.9% pme mesh/force 1.127 Step Time 10319000 20638.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37438e+03 2.44503e+04 1.78345e+04 1.79451e+02 3.44492e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63369e+04 -1.39218e+03 -2.59489e+05 6.08214e+02 -1.43653e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55545e+04 -8.80980e+04 3.04091e+05 2.97360e+02 5.06921e+02 Constr. rmsd 3.09043e-06 DD step 10319999 vol min/aver 0.345 load imb.: force 8.6% pme mesh/force 1.087 Step Time 10320000 20640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50424e+03 2.44617e+04 1.79494e+04 1.93942e+02 3.43615e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63956e+04 -3.17191e+03 -2.58365e+05 6.06037e+02 -1.43990e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56392e+04 -8.83505e+04 3.04263e+05 2.97813e+02 -3.64664e+02 Constr. rmsd 2.97003e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10320999 vol min/aver 0.340! load imb.: force 11.4% pme mesh/force 1.123 Step Time 10321000 20642.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53090e+03 2.40333e+04 1.79669e+04 1.98184e+02 3.33271e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62702e+04 -1.86130e+03 -2.60572e+05 5.86221e+02 -1.45515e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55992e+04 -8.99161e+04 3.04478e+05 2.97599e+02 1.34991e+02 Constr. rmsd 3.00355e-06 DD step 10321999 vol min/aver 0.334 load imb.: force 10.5% pme mesh/force 1.138 Step Time 10322000 20644.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40178e+03 2.41754e+04 1.77513e+04 1.80400e+02 3.40074e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60876e+04 -2.01627e+03 -2.59331e+05 5.82664e+02 -1.44768e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49974e+04 -8.97701e+04 3.04451e+05 2.94378e+02 2.45528e+02 Constr. rmsd 2.97754e-06 DD step 10322999 vol min/aver 0.341 load imb.: force 10.5% pme mesh/force 1.077 Step Time 10323000 20646.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59873e+03 2.45365e+04 1.79283e+04 1.93242e+02 3.34743e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59475e+04 -2.13472e+03 -2.58946e+05 6.07775e+02 -1.43921e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51942e+04 -8.87268e+04 3.04518e+05 2.95431e+02 -3.38501e+01 Constr. rmsd 2.96455e-06 DD step 10323999 vol min/aver 0.331 load imb.: force 11.8% pme mesh/force 1.119 Step Time 10324000 20648.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56908e+03 2.49422e+04 1.80190e+04 1.80999e+02 3.37054e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60914e+04 -2.81199e+03 -2.58454e+05 6.14665e+02 -1.43478e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58772e+04 -8.76005e+04 3.04534e+05 2.99087e+02 -1.69630e+02 Constr. rmsd 3.00811e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10324999 vol min/aver 0.347! load imb.: force 11.0% pme mesh/force 1.093 Step Time 10325000 20650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38570e+03 2.42560e+04 1.78858e+04 2.04297e+02 3.46577e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61143e+04 -2.23973e+03 -2.58695e+05 6.03202e+02 -1.44019e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52597e+04 -8.87597e+04 3.04440e+05 2.95782e+02 3.28345e+02 Constr. rmsd 2.88806e-06 DD step 10325999 vol min/aver 0.339 load imb.: force 10.5% pme mesh/force 1.116 Step Time 10326000 20652.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43561e+03 2.44822e+04 1.79587e+04 1.97529e+02 3.45725e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59674e+04 -2.23242e+03 -2.58933e+05 6.13792e+02 -1.44053e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50487e+04 -8.90041e+04 3.04370e+05 2.94652e+02 -3.53207e+02 Constr. rmsd 3.02731e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10326999 vol min/aver 0.351! load imb.: force 11.2% pme mesh/force 1.116 Step Time 10327000 20654.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53288e+03 2.42642e+04 1.79961e+04 1.96761e+02 3.47539e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63726e+04 -2.51928e+03 -2.58722e+05 5.86348e+02 -1.43817e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48416e+04 -8.89754e+04 3.04351e+05 2.93544e+02 -3.30777e+02 Constr. rmsd 3.01396e-06 DD step 10327999 vol min/aver 0.332 load imb.: force 9.4% pme mesh/force 1.093 Step Time 10328000 20656.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32954e+03 2.44074e+04 1.79811e+04 2.05912e+02 3.53238e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64372e+04 -1.94309e+03 -2.59474e+05 6.16948e+02 -1.43907e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51837e+04 -8.87234e+04 3.04525e+05 2.95375e+02 3.43843e+02 Constr. rmsd 2.90365e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10328999 vol min/aver 0.345! load imb.: force 10.0% pme mesh/force 1.111 Step Time 10329000 20658.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42523e+03 2.42128e+04 1.80512e+04 2.17373e+02 3.48826e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63913e+04 -1.72787e+03 -2.59705e+05 6.30848e+02 -1.44016e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55268e+04 -8.84893e+04 3.04553e+05 2.97212e+02 8.65139e+01 Constr. rmsd 2.98191e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10329999 vol min/aver 0.337! load imb.: force 11.2% pme mesh/force 1.096 Step Time 10330000 20660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61793e+03 2.45839e+04 1.79247e+04 1.90765e+02 3.35164e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63018e+04 -2.37801e+03 -2.59097e+05 6.27742e+02 -1.43876e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57440e+04 -8.81322e+04 3.04691e+05 2.98374e+02 -3.42366e+02 Constr. rmsd 3.00864e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10330999 vol min/aver 0.352! load imb.: force 13.0% pme mesh/force 1.106 Step Time 10331000 20662.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34419e+03 2.41683e+04 1.80200e+04 2.18783e+02 3.41118e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59926e+04 -2.19566e+03 -2.59018e+05 5.92657e+02 -1.44466e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62519e+04 -8.82142e+04 3.04722e+05 3.01092e+02 1.63011e+02 Constr. rmsd 2.96697e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10331999 vol min/aver 0.349! load imb.: force 11.3% pme mesh/force 1.130 Step Time 10332000 20664.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71908e+03 2.49408e+04 1.78266e+04 2.16092e+02 3.36965e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63077e+04 -2.34440e+03 -2.58223e+05 6.04983e+02 -1.42583e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61183e+04 -8.64645e+04 3.04702e+05 3.00377e+02 -1.24157e+02 Constr. rmsd 3.10815e-06 DD step 10332999 vol min/aver 0.344 load imb.: force 9.7% pme mesh/force 1.121 Step Time 10333000 20666.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69355e+03 2.44573e+04 1.80625e+04 1.86324e+02 3.34762e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61549e+04 -1.69046e+03 -2.59226e+05 6.35410e+02 -1.43379e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52029e+04 -8.81756e+04 3.04820e+05 2.95478e+02 2.22376e+01 Constr. rmsd 2.92981e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10333999 vol min/aver 0.346! load imb.: force 15.5% pme mesh/force 1.153 Step Time 10334000 20668.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44142e+03 2.42038e+04 1.79507e+04 1.92528e+02 3.34609e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62167e+04 -2.08794e+03 -2.59582e+05 6.32981e+02 -1.44686e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58993e+04 -8.87866e+04 3.04868e+05 2.99205e+02 -3.22323e+02 Constr. rmsd 3.13882e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10334999 vol min/aver 0.340! load imb.: force 9.0% pme mesh/force 1.143 Step Time 10335000 20670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48290e+03 2.41888e+04 1.79759e+04 1.83912e+02 3.43215e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59464e+04 -2.49941e+03 -2.58405e+05 6.59605e+02 -1.44034e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58194e+04 -8.82149e+04 3.04897e+05 2.98778e+02 3.52629e+02 Constr. rmsd 3.02925e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10335999 vol min/aver 0.345! load imb.: force 9.3% pme mesh/force 1.115 Step Time 10336000 20672.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43923e+03 2.44251e+04 1.78903e+04 2.27708e+02 3.53462e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61975e+04 -2.78084e+03 -2.58845e+05 6.55351e+02 -1.44256e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54421e+04 -8.88137e+04 3.05016e+05 2.96758e+02 -1.11816e+02 Constr. rmsd 3.03967e-06 DD step 10336999 vol min/aver 0.337 load imb.: force 12.1% pme mesh/force 1.114 Step Time 10337000 20674.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30234e+03 2.41476e+04 1.79936e+04 1.94438e+02 3.38625e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62308e+04 -2.22906e+03 -2.59981e+05 5.95558e+02 -1.45359e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46866e+04 -9.06726e+04 3.05058e+05 2.92714e+02 -3.13380e+02 Constr. rmsd 2.84057e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10337999 vol min/aver 0.322! load imb.: force 10.6% pme mesh/force 1.115 Step Time 10338000 20676.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40491e+03 2.41362e+04 1.79634e+04 2.05762e+02 3.36296e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60526e+04 -2.78329e+03 -2.59290e+05 6.19810e+02 -1.45328e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48789e+04 -9.04490e+04 3.04978e+05 2.93743e+02 -2.57579e+02 Constr. rmsd 2.85152e-06 DD step 10338999 vol min/aver 0.321 load imb.: force 10.1% pme mesh/force 1.091 Step Time 10339000 20678.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46700e+03 2.42625e+04 1.80073e+04 1.91964e+02 3.38104e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60143e+04 -2.24354e+03 -2.59284e+05 6.20732e+02 -1.44583e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53639e+04 -8.92190e+04 3.05077e+05 2.96340e+02 -8.44580e+01 Constr. rmsd 3.00435e-06 DD step 10339999 vol min/aver 0.329 load imb.: force 8.7% pme mesh/force 1.110 Step Time 10340000 20680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27211e+03 2.44626e+04 1.77684e+04 1.69773e+02 3.45755e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58433e+04 -2.87845e+03 -2.58371e+05 6.54579e+02 -1.44621e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56228e+04 -8.89979e+04 3.05076e+05 2.97725e+02 6.75239e+01 Constr. rmsd 3.00650e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10340999 vol min/aver 0.320! load imb.: force 9.8% pme mesh/force 1.075 Step Time 10341000 20682.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56929e+03 2.46856e+04 1.79683e+04 1.72982e+02 3.41874e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60487e+04 -2.12356e+03 -2.59018e+05 6.31871e+02 -1.43646e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57292e+04 -8.79171e+04 3.05165e+05 2.98295e+02 2.84853e+02 Constr. rmsd 2.99932e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10341999 vol min/aver 0.301! load imb.: force 8.8% pme mesh/force 1.130 Step Time 10342000 20684.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57214e+03 2.37760e+04 1.79887e+04 1.80555e+02 3.37212e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59334e+04 -1.98026e+03 -2.58785e+05 6.11383e+02 -1.44331e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54083e+04 -8.89226e+04 3.05149e+05 2.96577e+02 -6.19773e+01 Constr. rmsd 3.03597e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10342999 vol min/aver 0.309! load imb.: force 9.6% pme mesh/force 1.128 Step Time 10343000 20686.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40460e+03 2.43944e+04 1.78626e+04 1.99037e+02 3.50665e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59089e+04 -2.19412e+03 -2.59656e+05 6.54837e+02 -1.44920e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55339e+04 -8.93857e+04 3.05202e+05 2.97250e+02 1.98517e+02 Constr. rmsd 3.08346e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10343999 vol min/aver 0.334! load imb.: force 16.9% pme mesh/force 1.045 Step Time 10344000 20688.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39046e+03 2.43882e+04 1.78815e+04 2.02268e+02 3.41973e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59465e+04 -3.21842e+03 -2.58130e+05 5.92253e+02 -1.44527e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57649e+04 -8.87624e+04 3.05082e+05 2.98486e+02 -3.80862e+01 Constr. rmsd 3.06146e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10344999 vol min/aver 0.307! load imb.: force 16.1% pme mesh/force 1.077 Step Time 10345000 20690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56977e+03 2.41976e+04 1.78294e+04 1.84539e+02 3.42802e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60439e+04 -2.11872e+03 -2.58820e+05 6.20377e+02 -1.44065e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48833e+04 -8.91822e+04 3.05149e+05 2.93767e+02 5.61072e+00 Constr. rmsd 3.10810e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10345999 vol min/aver 0.341! load imb.: force 8.5% pme mesh/force 1.097 Step Time 10346000 20692.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50172e+03 2.43137e+04 1.79676e+04 1.41360e+02 3.39541e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59636e+04 -1.93826e+03 -2.59089e+05 6.11828e+02 -1.44132e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49881e+04 -8.91441e+04 3.05348e+05 2.94328e+02 -8.20506e+01 Constr. rmsd 2.94789e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10346999 vol min/aver 0.348! load imb.: force 12.3% pme mesh/force 1.152 Step Time 10347000 20694.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44655e+03 2.39486e+04 1.79039e+04 1.70909e+02 3.45978e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60528e+04 -2.45067e+03 -2.59143e+05 6.74210e+02 -1.44937e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51613e+04 -8.97755e+04 3.05148e+05 2.95255e+02 4.62035e+00 Constr. rmsd 3.02232e-06 DD step 10347999 vol min/aver 0.335 load imb.: force 9.2% pme mesh/force 1.118 Step Time 10348000 20696.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39507e+03 2.42644e+04 1.80541e+04 1.89880e+02 3.40027e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57655e+04 -1.95112e+03 -2.58958e+05 6.08485e+02 -1.44231e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55422e+04 -8.86889e+04 3.05208e+05 2.97294e+02 -7.66944e+01 Constr. rmsd 3.05467e-06 DD step 10348999 vol min/aver 0.327 load imb.: force 14.7% pme mesh/force 1.133 Step Time 10349000 20698.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40145e+03 2.45257e+04 1.80201e+04 1.71266e+02 3.40497e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57750e+04 -1.91287e+03 -2.59383e+05 6.20528e+02 -1.44377e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52608e+04 -8.91159e+04 3.05393e+05 2.95787e+02 1.72958e+02 Constr. rmsd 2.92602e-06 DD step 10349999 vol min/aver 0.328 load imb.: force 15.9% pme mesh/force 1.065 Step Time 10350000 20700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38398e+03 2.45621e+04 1.80082e+04 1.76165e+02 3.51103e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58713e+04 -2.02909e+03 -2.59262e+05 5.98464e+02 -1.44180e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55227e+04 -8.86572e+04 3.05369e+05 2.97189e+02 4.23315e+02 Constr. rmsd 3.00862e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10350999 vol min/aver 0.335! load imb.: force 11.5% pme mesh/force 1.104 Step Time 10351000 20702.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41192e+03 2.44096e+04 1.80483e+04 2.15344e+02 3.51147e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58135e+04 -1.81885e+03 -2.59831e+05 5.95651e+02 -1.44644e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56682e+04 -8.89761e+04 3.05488e+05 2.97968e+02 -1.02128e+02 Constr. rmsd 2.86566e-06 DD step 10351999 vol min/aver 0.336 load imb.: force 9.8% pme mesh/force 1.060 Step Time 10352000 20704.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57620e+03 2.42741e+04 1.78247e+04 1.58760e+02 3.44883e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59089e+04 -1.68075e+03 -2.59908e+05 6.18898e+02 -1.44779e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57423e+04 -8.90363e+04 3.05505e+05 2.98365e+02 5.43042e+02 Constr. rmsd 3.05843e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10352999 vol min/aver 0.340! load imb.: force 9.8% pme mesh/force 1.112 Step Time 10353000 20706.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50691e+03 2.40379e+04 1.79381e+04 1.77727e+02 3.47052e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59454e+04 -2.98776e+03 -2.58260e+05 6.47552e+02 -1.44523e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56470e+04 -8.88763e+04 3.05605e+05 2.97855e+02 1.61078e+02 Constr. rmsd 2.95409e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10353999 vol min/aver 0.348! load imb.: force 7.6% pme mesh/force 1.096 Step Time 10354000 20708.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48979e+03 2.36157e+04 1.80380e+04 1.88645e+02 3.44030e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56086e+04 -2.68015e+03 -2.58669e+05 6.90333e+02 -1.45278e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56962e+04 -8.95820e+04 3.05828e+05 2.98118e+02 3.54602e+02 Constr. rmsd 3.06537e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10354999 vol min/aver 0.344! load imb.: force 9.8% pme mesh/force 1.087 Step Time 10355000 20710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46589e+03 2.44168e+04 1.79830e+04 1.34322e+02 3.46245e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57857e+04 -2.38004e+03 -2.58972e+05 6.26402e+02 -1.44477e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52854e+04 -8.91919e+04 3.05717e+05 2.95919e+02 1.53635e+02 Constr. rmsd 3.07760e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10355999 vol min/aver 0.344! load imb.: force 16.1% pme mesh/force 1.102 Step Time 10356000 20712.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52070e+03 2.43552e+04 1.80156e+04 1.65782e+02 3.46140e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56154e+04 -2.50732e+03 -2.58274e+05 6.00213e+02 -1.44047e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53477e+04 -8.86990e+04 3.05737e+05 2.96253e+02 4.30990e+02 Constr. rmsd 2.96206e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10356999 vol min/aver 0.345! load imb.: force 12.9% pme mesh/force 1.094 Step Time 10357000 20714.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65395e+03 2.41797e+04 1.78994e+04 1.69192e+02 3.44799e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55208e+04 -2.44143e+03 -2.58798e+05 6.20874e+02 -1.44748e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54537e+04 -8.92940e+04 3.05686e+05 2.96820e+02 -4.73830e+02 Constr. rmsd 3.03158e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10357999 vol min/aver 0.339! load imb.: force 12.7% pme mesh/force 1.105 Step Time 10358000 20716.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41130e+03 2.44517e+04 1.79349e+04 1.86838e+02 3.41380e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55343e+04 -2.94721e+03 -2.57896e+05 5.77771e+02 -1.44332e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49600e+04 -8.93721e+04 3.05688e+05 2.94178e+02 -6.42328e+02 Constr. rmsd 2.86912e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 10358999 vol min/aver 0.333! load imb.: force 10.9% pme mesh/force 1.107 Step Time 10359000 20718.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53506e+03 2.43300e+04 1.79245e+04 1.96834e+02 3.40112e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56058e+04 -2.57156e+03 -2.58399e+05 6.54407e+02 -1.44323e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55790e+04 -8.87436e+04 3.05667e+05 2.97491e+02 -1.66112e+02 Constr. rmsd 3.03971e-06 DD step 10359999 vol min/aver 0.312 load imb.: force 9.1% pme mesh/force 1.089 Step Time 10360000 20720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52323e+03 2.45937e+04 1.79640e+04 1.62238e+02 3.38495e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53851e+04 -2.16312e+03 -2.58494e+05 6.62411e+02 -1.43981e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63586e+04 -8.76228e+04 3.05681e+05 3.01663e+02 5.29464e+01 Constr. rmsd 3.11147e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10360999 vol min/aver 0.302! load imb.: force 11.7% pme mesh/force 1.066 Step Time 10361000 20722.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56878e+03 2.48366e+04 1.79508e+04 1.48588e+02 3.39922e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57070e+04 -2.54142e+03 -2.58019e+05 5.96684e+02 -1.43353e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55775e+04 -8.77755e+04 3.05823e+05 2.97483e+02 -5.50745e+01 Constr. rmsd 3.01448e-06 DD step 10361999 vol min/aver 0.324 load imb.: force 11.7% pme mesh/force 1.110 Step Time 10362000 20724.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45592e+03 2.42812e+04 1.78348e+04 2.40900e+02 3.43920e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56245e+04 -2.74638e+03 -2.58096e+05 6.40892e+02 -1.44325e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58804e+04 -8.84450e+04 3.05713e+05 2.99104e+02 5.57825e+01 Constr. rmsd 3.04964e-06 DD step 10362999 vol min/aver 0.305 load imb.: force 8.4% pme mesh/force 1.072 Step Time 10363000 20726.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62635e+03 2.44444e+04 1.79884e+04 2.09657e+02 3.39119e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56908e+04 -2.17958e+03 -2.58191e+05 6.45802e+02 -1.43374e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52477e+04 -8.81259e+04 3.05863e+05 2.95718e+02 -2.66266e+02 Constr. rmsd 2.92535e-06 DD step 10363999 vol min/aver 0.314 load imb.: force 9.2% pme mesh/force 1.105 Step Time 10364000 20728.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36420e+03 2.44639e+04 1.79010e+04 1.70525e+02 3.27908e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54701e+04 -2.06069e+03 -2.59130e+05 5.97442e+02 -1.44944e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55695e+04 -8.93748e+04 3.05900e+05 2.97440e+02 -4.99586e+01 Constr. rmsd 2.94470e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10364999 vol min/aver 0.292! load imb.: force 10.2% pme mesh/force 1.063 Step Time 10365000 20730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40828e+03 2.40379e+04 1.77903e+04 1.66499e+02 3.24074e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56448e+04 -2.13749e+03 -2.59050e+05 6.36904e+02 -1.45262e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56629e+04 -8.95988e+04 3.05783e+05 2.97940e+02 -3.38930e+02 Constr. rmsd 3.12993e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10365999 vol min/aver 0.301! load imb.: force 11.5% pme mesh/force 1.118 Step Time 10366000 20732.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51430e+03 2.44777e+04 1.78588e+04 1.79667e+02 3.42315e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55386e+04 -2.32907e+03 -2.58197e+05 5.93014e+02 -1.43941e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63749e+04 -8.75663e+04 3.05842e+05 3.01751e+02 -3.34835e+02 Constr. rmsd 3.18712e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10366999 vol min/aver 0.309! load imb.: force 19.5% pme mesh/force 1.064 Step Time 10367000 20734.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52190e+03 2.41910e+04 1.79020e+04 1.78696e+02 3.37119e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59482e+04 -2.36677e+03 -2.57856e+05 5.81639e+02 -1.43528e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54281e+04 -8.80995e+04 3.05778e+05 2.96683e+02 -1.36948e+02 Constr. rmsd 3.03013e-06 DD step 10367999 vol min/aver 0.331 load imb.: force 13.4% pme mesh/force 1.059 Step Time 10368000 20736.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43411e+03 2.42666e+04 1.77854e+04 2.17433e+02 3.47047e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58674e+04 -1.78844e+03 -2.58295e+05 6.75323e+02 -1.43367e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55873e+04 -8.77792e+04 3.05958e+05 2.97535e+02 -3.16437e+01 Constr. rmsd 3.11214e-06 DD step 10368999 vol min/aver 0.326 load imb.: force 23.0% pme mesh/force 1.020 Step Time 10369000 20738.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49749e+03 2.43504e+04 1.78712e+04 1.68272e+02 3.31470e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56824e+04 -2.45104e+03 -2.57913e+05 6.63406e+02 -1.43817e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59488e+04 -8.78678e+04 3.05847e+05 2.99470e+02 -4.07067e+02 Constr. rmsd 3.08517e-06 DD step 10369999 vol min/aver 0.332 load imb.: force 11.5% pme mesh/force 1.095 Step Time 10370000 20740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45196e+03 2.46003e+04 1.78313e+04 1.78530e+02 3.43319e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56431e+04 -1.73862e+03 -2.59375e+05 6.39220e+02 -1.44336e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57414e+04 -8.85948e+04 3.05956e+05 2.98360e+02 5.93825e+02 Constr. rmsd 2.99164e-06 DD step 10370999 vol min/aver 0.341 load imb.: force 9.8% pme mesh/force 1.119 Step Time 10371000 20742.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48428e+03 2.43190e+04 1.78776e+04 1.96501e+02 3.43285e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56725e+04 -1.73744e+03 -2.59271e+05 6.25529e+02 -1.44400e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51133e+04 -8.92870e+04 3.06040e+05 2.94998e+02 -2.61571e+02 Constr. rmsd 2.99397e-06 DD step 10371999 vol min/aver 0.349 load imb.: force 14.2% pme mesh/force 1.098 Step Time 10372000 20744.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58532e+03 2.44725e+04 1.77519e+04 1.50362e+02 3.37844e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56558e+04 -1.80130e+03 -2.59185e+05 5.90824e+02 -1.44401e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53635e+04 -8.90379e+04 3.06124e+05 2.96337e+02 -2.23999e+02 Constr. rmsd 3.03261e-06 DD step 10372999 vol min/aver 0.353 load imb.: force 8.9% pme mesh/force 1.126 Step Time 10373000 20746.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32129e+03 2.42861e+04 1.78113e+04 1.92807e+02 3.36708e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56774e+04 -1.61010e+03 -2.59588e+05 6.27560e+02 -1.44915e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50196e+04 -8.98953e+04 3.06101e+05 2.94496e+02 -1.29905e+02 Constr. rmsd 3.04177e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10373999 vol min/aver 0.353! load imb.: force 10.6% pme mesh/force 1.086 Step Time 10374000 20748.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62587e+03 2.46579e+04 1.78621e+04 1.85921e+02 3.35641e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59254e+04 -3.00066e+03 -2.58237e+05 6.27459e+02 -1.43996e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48263e+04 -8.91701e+04 3.06205e+05 2.93462e+02 -4.38991e+02 Constr. rmsd 2.84096e-06 DD step 10374999 vol min/aver 0.335 load imb.: force 10.6% pme mesh/force 1.091 Step Time 10375000 20750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44610e+03 2.45324e+04 1.79321e+04 1.71500e+02 3.35474e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57260e+04 -2.11807e+03 -2.58650e+05 5.97141e+02 -1.44008e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50588e+04 -8.89494e+04 3.06337e+05 2.94707e+02 4.93836e+01 Constr. rmsd 2.94539e-06 DD step 10375999 vol min/aver 0.311 load imb.: force 13.9% pme mesh/force 1.107 Step Time 10376000 20752.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37907e+03 2.43880e+04 1.77599e+04 1.93448e+02 3.48786e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58783e+04 -1.93782e+03 -2.59503e+05 5.73921e+02 -1.44780e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54993e+04 -8.92808e+04 3.06431e+05 2.97064e+02 3.58432e+02 Constr. rmsd 3.00830e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10376999 vol min/aver 0.310! load imb.: force 11.4% pme mesh/force 1.110 Step Time 10377000 20754.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50353e+03 2.43685e+04 1.79919e+04 2.12064e+02 3.38650e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59464e+04 -2.33682e+03 -2.58930e+05 5.84214e+02 -1.44274e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52649e+04 -8.90094e+04 3.06667e+05 2.95809e+02 -2.15314e+02 Constr. rmsd 3.00712e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10377999 vol min/aver 0.316! load imb.: force 11.2% pme mesh/force 1.093 Step Time 10378000 20756.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41702e+03 2.43677e+04 1.77451e+04 1.82879e+02 3.49284e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59294e+04 -2.70414e+03 -2.59260e+05 6.20207e+02 -1.45209e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51297e+04 -9.00793e+04 3.06579e+05 2.95086e+02 1.53591e+01 Constr. rmsd 3.03829e-06 DD step 10378999 vol min/aver 0.318 load imb.: force 11.2% pme mesh/force 1.124 Step Time 10379000 20758.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57246e+03 2.42792e+04 1.79635e+04 2.02877e+02 3.34685e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59353e+04 -2.04547e+03 -2.59526e+05 6.27350e+02 -1.44644e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54693e+04 -8.91746e+04 3.06691e+05 2.96904e+02 1.42797e+01 Constr. rmsd 3.10417e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10379999 vol min/aver 0.323! load imb.: force 10.3% pme mesh/force 1.106 Step Time 10380000 20760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62298e+03 2.40565e+04 1.77486e+04 1.95758e+02 3.39665e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59356e+04 -2.20635e+03 -2.59147e+05 6.24217e+02 -1.44773e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58903e+04 -8.88830e+04 3.06557e+05 2.99157e+02 -1.76138e+02 Constr. rmsd 3.06283e-06 DD step 10380999 vol min/aver 0.323 load imb.: force 10.6% pme mesh/force 1.129 Step Time 10381000 20762.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51860e+03 2.44929e+04 1.79305e+04 1.92576e+02 3.34838e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57150e+04 -3.08619e+03 -2.58019e+05 6.12885e+02 -1.44294e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54939e+04 -8.88005e+04 3.06468e+05 2.97035e+02 -4.50667e+02 Constr. rmsd 3.05492e-06 DD step 10381999 vol min/aver 0.314 load imb.: force 10.1% pme mesh/force 1.132 Step Time 10382000 20764.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54498e+03 2.45546e+04 1.78362e+04 1.75412e+02 3.34946e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55796e+04 -3.25060e+03 -2.57132e+05 6.38469e+02 -1.43704e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56595e+04 -8.80445e+04 3.06506e+05 2.97921e+02 1.54655e+01 Constr. rmsd 2.98752e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10382999 vol min/aver 0.311! load imb.: force 11.1% pme mesh/force 1.112 Step Time 10383000 20766.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43746e+03 2.43150e+04 1.77529e+04 1.80465e+02 3.35749e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58061e+04 -2.01033e+03 -2.58244e+05 6.49115e+02 -1.43756e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52635e+04 -8.84920e+04 3.06628e+05 2.95802e+02 7.22655e+00 Constr. rmsd 2.98586e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10383999 vol min/aver 0.315! load imb.: force 9.9% pme mesh/force 1.146 Step Time 10384000 20768.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63047e+03 2.44350e+04 1.79235e+04 2.00789e+02 3.41391e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56894e+04 -1.88989e+03 -2.58931e+05 6.19647e+02 -1.43908e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54540e+04 -8.84543e+04 3.06670e+05 2.96821e+02 -3.96749e+01 Constr. rmsd 3.06213e-06 DD step 10384999 vol min/aver 0.314 load imb.: force 8.7% pme mesh/force 1.106 Step Time 10385000 20770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63969e+03 2.41275e+04 1.77839e+04 1.96481e+02 3.37112e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60368e+04 -1.63888e+03 -2.60256e+05 6.55776e+02 -1.45084e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47383e+04 -9.03454e+04 3.06730e+05 2.92991e+02 6.53239e+00 Constr. rmsd 2.99057e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10385999 vol min/aver 0.309! load imb.: force 10.4% pme mesh/force 1.112 Step Time 10386000 20772.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58041e+03 2.41144e+04 1.78965e+04 1.95578e+02 3.38548e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59086e+04 -1.82647e+03 -2.59154e+05 5.97485e+02 -1.44302e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51161e+04 -8.91854e+04 3.06678e+05 2.95013e+02 4.66191e+01 Constr. rmsd 3.03337e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10386999 vol min/aver 0.278! load imb.: force 10.2% pme mesh/force 1.099 Step Time 10387000 20774.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32514e+03 2.44100e+04 1.78952e+04 1.62646e+02 3.43572e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59855e+04 -3.02025e+03 -2.57706e+05 6.10109e+02 -1.43902e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49548e+04 -8.89475e+04 3.06846e+05 2.94150e+02 -3.89604e+01 Constr. rmsd 2.90312e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10387999 vol min/aver 0.284! load imb.: force 13.6% pme mesh/force 1.098 Step Time 10388000 20776.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62383e+03 2.41269e+04 1.77735e+04 1.75036e+02 3.39072e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60826e+04 -2.23778e+03 -2.58907e+05 6.69692e+02 -1.44303e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51173e+04 -8.91855e+04 3.06785e+05 2.95019e+02 -4.07275e+02 Constr. rmsd 3.00273e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10388999 vol min/aver 0.275! load imb.: force 11.1% pme mesh/force 1.097 Step Time 10389000 20778.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49114e+03 2.41757e+04 1.80687e+04 2.20019e+02 3.35988e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57909e+04 -2.45181e+03 -2.58710e+05 6.08189e+02 -1.44448e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56269e+04 -8.88210e+04 3.06835e+05 2.97747e+02 -4.89165e+02 Constr. rmsd 2.98916e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10389999 vol min/aver 0.290! load imb.: force 7.2% pme mesh/force 1.149 Step Time 10390000 20780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59083e+03 2.42746e+04 1.78258e+04 1.92208e+02 3.28224e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58035e+04 -1.60638e+03 -2.60042e+05 6.24574e+02 -1.45055e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56128e+04 -8.94422e+04 3.06806e+05 2.97672e+02 -8.19702e-02 Constr. rmsd 2.93648e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10390999 vol min/aver 0.300! load imb.: force 11.1% pme mesh/force 1.083 Step Time 10391000 20782.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43178e+03 2.42515e+04 1.79122e+04 1.42934e+02 3.42344e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58220e+04 -2.67910e+03 -2.58818e+05 6.21330e+02 -1.44892e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51914e+04 -8.97002e+04 3.06791e+05 2.95416e+02 -9.57315e+01 Constr. rmsd 3.05141e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10391999 vol min/aver 0.308! load imb.: force 11.0% pme mesh/force 1.085 Step Time 10392000 20784.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51108e+03 2.38930e+04 1.77914e+04 2.01399e+02 3.45968e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58139e+04 -1.63868e+03 -2.60081e+05 6.25168e+02 -1.45424e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42771e+04 -9.11465e+04 3.06827e+05 2.90522e+02 2.66797e+02 Constr. rmsd 3.04292e-06 DD step 10392999 vol min/aver 0.310 load imb.: force 13.0% pme mesh/force 1.099 Step Time 10393000 20786.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31192e+03 2.43112e+04 1.79034e+04 1.85383e+02 3.40612e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57666e+04 -2.55841e+03 -2.58537e+05 6.12929e+02 -1.44598e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46925e+04 -8.99053e+04 3.06946e+05 2.92745e+02 -1.25672e+02 Constr. rmsd 2.88138e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10393999 vol min/aver 0.315! load imb.: force 13.7% pme mesh/force 1.091 Step Time 10394000 20788.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68401e+03 2.43318e+04 1.77908e+04 1.91873e+02 3.46494e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58107e+04 -2.55112e+03 -2.58897e+05 6.44430e+02 -1.44530e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52850e+04 -8.92447e+04 3.07038e+05 2.95917e+02 -2.65013e+02 Constr. rmsd 2.92824e-06 DD step 10394999 vol min/aver 0.313 load imb.: force 9.7% pme mesh/force 1.092 Step Time 10395000 20790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.78296e+03 2.46268e+04 1.78255e+04 1.97732e+02 3.41792e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58942e+04 -2.61081e+03 -2.57868e+05 6.07967e+02 -1.43126e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43679e+04 -8.87582e+04 3.07059e+05 2.91008e+02 -9.32660e+01 Constr. rmsd 2.79795e-06 DD step 10395999 vol min/aver 0.295 load imb.: force 12.2% pme mesh/force 1.090 Step Time 10396000 20792.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44866e+03 2.42384e+04 1.78285e+04 1.61034e+02 3.37859e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56568e+04 -1.60783e+03 -2.59737e+05 6.29653e+02 -1.45003e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54059e+04 -8.95969e+04 3.07052e+05 2.96564e+02 -4.42940e+01 Constr. rmsd 2.93097e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10396999 vol min/aver 0.299! load imb.: force 11.0% pme mesh/force 1.098 Step Time 10397000 20794.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54808e+03 2.41769e+04 1.76812e+04 1.61859e+02 3.37252e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57349e+04 -2.81835e+03 -2.58002e+05 6.05944e+02 -1.44539e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52138e+04 -8.93247e+04 3.07101e+05 2.95536e+02 -3.07817e+02 Constr. rmsd 2.96827e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10397999 vol min/aver 0.301! load imb.: force 10.5% pme mesh/force 1.082 Step Time 10398000 20796.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52022e+03 2.43448e+04 1.78078e+04 1.64480e+02 3.37939e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57551e+04 -2.25363e+03 -2.58687e+05 6.56102e+02 -1.44313e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60998e+04 -8.82133e+04 3.07048e+05 3.00278e+02 -1.12090e+02 Constr. rmsd 3.00005e-06 DD step 10398999 vol min/aver 0.278 load imb.: force 9.7% pme mesh/force 1.082 Step Time 10399000 20798.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56884e+03 2.43732e+04 1.78441e+04 1.72140e+02 3.39035e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56399e+04 -2.27442e+03 -2.58941e+05 6.38738e+02 -1.44588e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52248e+04 -8.93634e+04 3.07264e+05 2.95595e+02 -4.87266e+02 Constr. rmsd 3.04943e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10399999 vol min/aver 0.299! load imb.: force 10.7% pme mesh/force 1.093 Step Time 10400000 20800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43852e+03 2.42548e+04 1.79747e+04 2.05057e+02 3.30565e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54979e+04 -2.43150e+03 -2.57898e+05 6.18142e+02 -1.44034e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54685e+04 -8.85658e+04 3.07220e+05 2.96899e+02 -3.11044e+02 Constr. rmsd 2.95377e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10400999 vol min/aver 0.303! load imb.: force 10.4% pme mesh/force 1.091 Step Time 10401000 20802.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59493e+03 2.45271e+04 1.78156e+04 1.82775e+02 3.36592e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57541e+04 -2.49059e+03 -2.58433e+05 6.61164e+02 -1.44022e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52205e+04 -8.88015e+04 3.07301e+05 2.95572e+02 -3.06514e+02 Constr. rmsd 3.02326e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10401999 vol min/aver 0.283! load imb.: force 7.9% pme mesh/force 1.112 Step Time 10402000 20804.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38510e+03 2.43481e+04 1.76621e+04 1.67129e+02 3.39744e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56868e+04 -2.58757e+03 -2.58775e+05 6.60420e+02 -1.45055e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60568e+04 -8.89985e+04 3.07265e+05 3.00048e+02 -5.06431e+02 Constr. rmsd 3.14166e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10402999 vol min/aver 0.273! load imb.: force 11.3% pme mesh/force 1.128 Step Time 10403000 20806.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62293e+03 2.42628e+04 1.76650e+04 1.76182e+02 3.37500e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58008e+04 -2.47914e+03 -2.58765e+05 5.83582e+02 -1.44758e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59082e+04 -8.88494e+04 3.07320e+05 2.99253e+02 -2.11867e+02 Constr. rmsd 2.97497e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10403999 vol min/aver 0.287! load imb.: force 9.7% pme mesh/force 1.150 Step Time 10404000 20808.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51025e+03 2.42260e+04 1.80350e+04 1.31735e+02 3.44253e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58127e+04 -1.35661e+03 -2.60118e+05 6.22399e+02 -1.44694e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56126e+04 -8.90816e+04 3.07444e+05 2.97671e+02 2.03649e+02 Constr. rmsd 2.89592e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10404999 vol min/aver 0.275! load imb.: force 11.3% pme mesh/force 1.131 Step Time 10405000 20810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57730e+03 2.45386e+04 1.81184e+04 1.82313e+02 3.46046e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55958e+04 -2.68227e+03 -2.57756e+05 6.33883e+02 -1.43332e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49629e+04 -8.83690e+04 3.07512e+05 2.94193e+02 -4.62624e+02 Constr. rmsd 2.95787e-06 DD step 10405999 vol min/aver 0.290 load imb.: force 11.3% pme mesh/force 1.122 Step Time 10406000 20812.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49433e+03 2.46565e+04 1.79882e+04 2.04645e+02 3.40490e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60133e+04 -2.14319e+03 -2.59058e+05 6.18344e+02 -1.43821e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53243e+04 -8.84964e+04 3.07524e+05 2.96128e+02 -1.48984e+02 Constr. rmsd 2.93451e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10406999 vol min/aver 0.279! load imb.: force 14.1% pme mesh/force 1.069 Step Time 10407000 20814.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38322e+03 2.41657e+04 1.80885e+04 1.84553e+02 3.41015e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58976e+04 -2.17358e+03 -2.59047e+05 6.34735e+02 -1.44456e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62990e+04 -8.81566e+04 3.07675e+05 3.01344e+02 3.34905e+01 Constr. rmsd 3.02883e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10407999 vol min/aver 0.273! load imb.: force 10.5% pme mesh/force 1.116 Step Time 10408000 20816.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58590e+03 2.38634e+04 1.81464e+04 2.17154e+02 3.42802e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57906e+04 -1.85472e+03 -2.59466e+05 6.04076e+02 -1.44685e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49885e+04 -8.96967e+04 3.07695e+05 2.94330e+02 1.66565e+02 Constr. rmsd 2.83776e-06 DD step 10408999 vol min/aver 0.274 load imb.: force 10.0% pme mesh/force 1.139 Step Time 10409000 20818.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40890e+03 2.43270e+04 1.81838e+04 1.92029e+02 3.35242e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57489e+04 -1.92573e+03 -2.58274e+05 6.45934e+02 -1.43341e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55041e+04 -8.78365e+04 3.07620e+05 2.97090e+02 2.31882e+02 Constr. rmsd 3.11846e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10409999 vol min/aver 0.275! load imb.: force 10.3% pme mesh/force 1.111 Step Time 10410000 20820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63589e+03 2.44892e+04 1.80468e+04 2.24402e+02 3.36920e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57282e+04 -2.44923e+03 -2.58374e+05 6.59932e+02 -1.43670e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52320e+04 -8.84376e+04 3.07677e+05 2.95633e+02 -1.62631e+02 Constr. rmsd 3.09730e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10410999 vol min/aver 0.284! load imb.: force 10.0% pme mesh/force 1.118 Step Time 10411000 20822.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56819e+03 2.45554e+04 1.78858e+04 1.92258e+02 3.43864e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57869e+04 -1.80016e+03 -2.58641e+05 6.62316e+02 -1.43352e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46632e+04 -8.86885e+04 3.07765e+05 2.92589e+02 3.95473e+02 Constr. rmsd 2.87584e-06 DD step 10411999 vol min/aver 0.276 load imb.: force 8.6% pme mesh/force 1.103 Step Time 10412000 20824.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59180e+03 2.45679e+04 1.78939e+04 1.89676e+02 3.41830e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59852e+04 -1.49871e+03 -2.59200e+05 6.21777e+02 -1.43431e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50527e+04 -8.83780e+04 3.07754e+05 2.94674e+02 1.30388e+02 Constr. rmsd 2.95077e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10412999 vol min/aver 0.276! load imb.: force 9.5% pme mesh/force 1.113 Step Time 10413000 20826.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56070e+03 2.43854e+04 1.78355e+04 1.77550e+02 3.37452e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58609e+04 -2.52754e+03 -2.58760e+05 6.03999e+02 -1.44489e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48422e+04 -8.96469e+04 3.07677e+05 2.93547e+02 -4.91426e+02 Constr. rmsd 3.10595e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10413999 vol min/aver 0.290! load imb.: force 11.3% pme mesh/force 1.075 Step Time 10414000 20828.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29154e+03 2.43265e+04 1.78031e+04 1.82729e+02 3.53643e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62161e+04 -2.55238e+03 -2.58967e+05 6.49229e+02 -1.44514e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49184e+04 -8.95959e+04 3.07815e+05 2.93955e+02 -6.33912e+01 Constr. rmsd 2.94550e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 10414999 vol min/aver 0.299! load imb.: force 8.6% pme mesh/force 1.081 Step Time 10415000 20830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47419e+03 2.42109e+04 1.79324e+04 1.57553e+02 3.43835e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61247e+04 -1.99908e+03 -2.60576e+05 6.28143e+02 -1.45609e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50305e+04 -9.05782e+04 3.08026e+05 2.94555e+02 1.89899e+02 Constr. rmsd 2.92108e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10415999 vol min/aver 0.276! load imb.: force 9.5% pme mesh/force 1.090 Step Time 10416000 20832.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50602e+03 2.42317e+04 1.78531e+04 2.03627e+02 3.44487e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62197e+04 -2.01894e+03 -2.60081e+05 5.93117e+02 -1.45048e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48785e+04 -9.01693e+04 3.08073e+05 2.93741e+02 2.30488e+02 Constr. rmsd 2.94070e-06 DD step 10416999 vol min/aver 0.281 load imb.: force 9.5% pme mesh/force 1.124 Step Time 10417000 20834.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56592e+03 2.41463e+04 1.78668e+04 2.14036e+02 3.31044e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58568e+04 -2.50192e+03 -2.59211e+05 6.24200e+02 -1.45128e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46963e+04 -9.04317e+04 3.08048e+05 2.92766e+02 -1.77672e+02 Constr. rmsd 2.96279e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10417999 vol min/aver 0.288! load imb.: force 13.1% pme mesh/force 1.092 Step Time 10418000 20836.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61940e+03 2.44715e+04 1.77455e+04 2.08367e+02 3.45011e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56360e+04 -2.00159e+03 -2.58594e+05 6.72876e+02 -1.43792e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50147e+04 -8.87774e+04 3.07944e+05 2.94471e+02 1.60055e+02 Constr. rmsd 2.90901e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10418999 vol min/aver 0.305! load imb.: force 10.9% pme mesh/force 1.162 Step Time 10419000 20838.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37495e+03 2.43364e+04 1.79511e+04 1.89284e+02 3.36787e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57181e+04 -2.24378e+03 -2.58847e+05 6.10282e+02 -1.44542e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50841e+04 -8.94583e+04 3.07846e+05 2.94842e+02 -1.84211e+02 Constr. rmsd 3.01998e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10419999 vol min/aver 0.305! load imb.: force 10.1% pme mesh/force 1.084 Step Time 10420000 20840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49032e+03 2.43559e+04 1.80416e+04 1.71953e+02 3.38908e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57985e+04 -1.83885e+03 -2.59289e+05 6.24904e+02 -1.44256e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47415e+04 -8.95140e+04 3.07973e+05 2.93008e+02 -1.57149e+02 Constr. rmsd 2.96926e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10420999 vol min/aver 0.315! load imb.: force 11.4% pme mesh/force 1.128 Step Time 10421000 20842.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21493e+03 2.43420e+04 1.77787e+04 2.00237e+02 3.47206e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58508e+04 -2.35601e+03 -2.59068e+05 6.23783e+02 -1.44942e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46534e+04 -9.02882e+04 3.08095e+05 2.92536e+02 2.55520e+02 Constr. rmsd 2.95902e-06 DD step 10421999 vol min/aver 0.307 load imb.: force 13.5% pme mesh/force 1.095 Step Time 10422000 20844.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39074e+03 2.38625e+04 1.79047e+04 1.90857e+02 3.39375e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56152e+04 -1.03147e+03 -2.61017e+05 6.26955e+02 -1.46064e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43045e+04 -9.17595e+04 3.08179e+05 2.90669e+02 6.33539e+02 Constr. rmsd 2.85936e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10422999 vol min/aver 0.306! load imb.: force 10.1% pme mesh/force 1.123 Step Time 10423000 20846.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65335e+03 2.43241e+04 1.78366e+04 1.90050e+02 3.34901e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56971e+04 -2.09497e+03 -2.59554e+05 6.55596e+02 -1.44943e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48082e+04 -9.01351e+04 3.08316e+05 2.93365e+02 -3.59818e+02 Constr. rmsd 2.86869e-06 DD step 10423999 vol min/aver 0.304 load imb.: force 13.5% pme mesh/force 1.148 Step Time 10424000 20848.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44303e+03 2.43389e+04 1.78910e+04 1.93719e+02 3.40588e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58298e+04 -2.32211e+03 -2.59366e+05 6.33279e+02 -1.44953e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48596e+04 -9.00933e+04 3.08308e+05 2.93640e+02 -3.22258e+02 Constr. rmsd 2.87565e-06 DD step 10424999 vol min/aver 0.301 load imb.: force 10.9% pme mesh/force 1.086 Step Time 10425000 20850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42318e+03 2.42197e+04 1.78854e+04 2.00733e+02 3.37026e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58630e+04 -2.33699e+03 -2.58862e+05 6.28884e+02 -1.44608e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52583e+04 -8.93495e+04 3.08252e+05 2.95774e+02 -1.91518e+02 Constr. rmsd 2.89013e-06 DD step 10425999 vol min/aver 0.325 load imb.: force 7.8% pme mesh/force 1.141 Step Time 10426000 20852.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45275e+03 2.41291e+04 1.79226e+04 1.69674e+02 3.38172e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57478e+04 -2.59740e+03 -2.58592e+05 5.81528e+02 -1.44804e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41790e+04 -9.06249e+04 3.08320e+05 2.89997e+02 -2.40166e+02 Constr. rmsd 2.89128e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10426999 vol min/aver 0.314! load imb.: force 9.2% pme mesh/force 1.068 Step Time 10427000 20854.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23338e+03 2.40994e+04 1.77785e+04 1.79176e+02 3.50708e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57263e+04 -1.49128e+03 -2.60153e+05 6.00415e+02 -1.45520e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45730e+04 -9.09466e+04 3.08521e+05 2.92106e+02 4.47093e+02 Constr. rmsd 2.97490e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10427999 vol min/aver 0.327! load imb.: force 9.2% pme mesh/force 1.139 Step Time 10428000 20856.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51779e+03 2.43584e+04 1.78567e+04 1.94671e+02 3.44984e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56654e+04 -2.81442e+03 -2.59161e+05 5.77513e+02 -1.45355e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50684e+04 -9.02868e+04 3.08670e+05 2.94758e+02 -8.66282e+01 Constr. rmsd 2.86842e-06 DD step 10428999 vol min/aver 0.331 load imb.: force 10.5% pme mesh/force 1.125 Step Time 10429000 20858.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34187e+03 2.42778e+04 1.78206e+04 1.80418e+02 3.38006e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59378e+04 -1.74148e+03 -2.60697e+05 6.07162e+02 -1.45892e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52583e+04 -9.06340e+04 3.08772e+05 2.95774e+02 3.90303e+01 Constr. rmsd 2.89076e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10429999 vol min/aver 0.338! load imb.: force 8.9% pme mesh/force 1.116 Step Time 10430000 20860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57649e+03 2.41673e+04 1.79737e+04 1.97923e+02 3.40777e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59137e+04 -3.10848e+03 -2.58752e+05 6.02368e+02 -1.45022e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58627e+04 -8.91591e+04 3.08749e+05 2.99009e+02 7.81329e+01 Constr. rmsd 3.02624e-06 DD step 10430999 vol min/aver 0.333 load imb.: force 9.7% pme mesh/force 1.140 Step Time 10431000 20862.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62189e+03 2.44955e+04 1.79339e+04 2.08418e+02 3.37791e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58010e+04 -1.99588e+03 -2.59363e+05 5.68146e+02 -1.44352e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53591e+04 -8.89929e+04 3.08713e+05 2.96314e+02 1.11985e+02 Constr. rmsd 2.93200e-06 DD step 10431999 vol min/aver 0.332 load imb.: force 10.5% pme mesh/force 1.080 Step Time 10432000 20864.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61211e+03 2.43389e+04 1.78778e+04 1.81558e+02 3.46641e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57600e+04 -1.96647e+03 -2.59221e+05 5.85963e+02 -1.44365e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58713e+04 -8.84933e+04 3.08646e+05 2.99055e+02 8.39010e+01 Constr. rmsd 3.05595e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 10432999 vol min/aver 0.334! load imb.: force 10.5% pme mesh/force 1.118 Step Time 10433000 20866.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33554e+03 2.41922e+04 1.77949e+04 2.18371e+02 3.44748e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58492e+04 -2.12798e+03 -2.58667e+05 6.11469e+02 -1.44345e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61254e+04 -8.82201e+04 3.08656e+05 3.00415e+02 4.53313e+01 Constr. rmsd 3.16747e-06 DD step 10433999 vol min/aver 0.331 load imb.: force 9.7% pme mesh/force 1.116 Step Time 10434000 20868.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32869e+03 2.48169e+04 1.78690e+04 2.11678e+02 3.44651e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57084e+04 -1.39634e+03 -2.59502e+05 5.90660e+02 -1.43926e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54699e+04 -8.84562e+04 3.08704e+05 2.96907e+02 7.01192e+02 Constr. rmsd 3.09842e-06 DD step 10434999 vol min/aver 0.326 load imb.: force 9.0% pme mesh/force 1.123 Step Time 10435000 20870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46963e+03 2.43538e+04 1.80867e+04 1.57775e+02 3.38912e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55799e+04 -2.13344e+03 -2.58731e+05 6.33941e+02 -1.44194e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50015e+04 -8.91922e+04 3.08552e+05 2.94400e+02 -3.35267e+02 Constr. rmsd 3.01263e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10435999 vol min/aver 0.333! load imb.: force 11.0% pme mesh/force 1.080 Step Time 10436000 20872.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54578e+03 2.45893e+04 1.79652e+04 1.69086e+02 3.32248e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59458e+04 -1.96509e+03 -2.58992e+05 6.23382e+02 -1.43796e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46876e+04 -8.91087e+04 3.08524e+05 2.92720e+02 -4.79181e+02 Constr. rmsd 2.94522e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10436999 vol min/aver 0.326! load imb.: force 8.8% pme mesh/force 1.099 Step Time 10437000 20874.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67753e+03 2.44764e+04 1.79360e+04 2.01096e+02 3.41010e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57442e+04 -2.07488e+03 -2.59086e+05 6.67299e+02 -1.44048e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61268e+04 -8.79217e+04 3.08704e+05 3.00423e+02 -2.07713e+02 Constr. rmsd 2.96243e-06 DD step 10437999 vol min/aver 0.335 load imb.: force 12.6% pme mesh/force 1.099 Step Time 10438000 20876.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60324e+03 2.41528e+04 1.79159e+04 2.18637e+02 3.53123e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56907e+04 -1.99628e+03 -2.58723e+05 6.15032e+02 -1.43992e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54795e+04 -8.85122e+04 3.08760e+05 2.96958e+02 -8.37856e+01 Constr. rmsd 3.16762e-06 DD step 10438999 vol min/aver 0.297 load imb.: force 12.1% pme mesh/force 1.096 Step Time 10439000 20878.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48576e+03 2.46930e+04 1.76730e+04 1.60090e+02 3.32995e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59119e+04 -1.95286e+03 -2.59204e+05 6.44575e+02 -1.44258e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48060e+04 -8.94522e+04 3.08679e+05 2.93353e+02 -2.52100e+02 Constr. rmsd 2.97540e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10439999 vol min/aver 0.320! load imb.: force 10.4% pme mesh/force 1.130 Step Time 10440000 20880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57371e+03 2.44140e+04 1.79401e+04 1.66884e+02 3.47947e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58573e+04 -2.16260e+03 -2.58328e+05 6.28997e+02 -1.43431e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54966e+04 -8.79340e+04 3.08692e+05 2.97050e+02 6.82857e+01 Constr. rmsd 3.00512e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 10440999 vol min/aver 0.318! load imb.: force 10.7% pme mesh/force 1.089 Step Time 10441000 20882.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57547e+03 2.40828e+04 1.79479e+04 1.63874e+02 3.48939e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56742e+04 -2.40188e+03 -2.59114e+05 6.49542e+02 -1.44933e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52629e+04 -8.96696e+04 3.08826e+05 2.95799e+02 1.83437e+02 Constr. rmsd 2.95870e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10441999 vol min/aver 0.313! load imb.: force 14.7% pme mesh/force 1.117 Step Time 10442000 20884.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43304e+03 2.38819e+04 1.78511e+04 1.96442e+02 3.54083e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60268e+04 -2.33884e+03 -2.58940e+05 6.16510e+02 -1.44732e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50315e+04 -8.97003e+04 3.08877e+05 2.94560e+02 2.07181e+02 Constr. rmsd 2.94337e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 10442999 vol min/aver 0.292! load imb.: force 10.1% pme mesh/force 1.079 Step Time 10443000 20886.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54839e+03 2.42293e+04 1.77393e+04 1.86219e+02 3.42833e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55553e+04 -1.83686e+03 -2.58774e+05 5.72312e+02 -1.44352e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49226e+04 -8.94292e+04 3.08969e+05 2.93977e+02 -3.17139e+02 Constr. rmsd 3.15213e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10443999 vol min/aver 0.307! load imb.: force 11.6% pme mesh/force 1.079 Step Time 10444000 20888.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55084e+03 2.42576e+04 1.79427e+04 1.93532e+02 3.36558e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57538e+04 -1.98017e+03 -2.58901e+05 6.05225e+02 -1.44212e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53317e+04 -8.88799e+04 3.09014e+05 2.96167e+02 1.15414e+02 Constr. rmsd 3.03929e-06 DD step 10444999 vol min/aver 0.311 load imb.: force 8.5% pme mesh/force 1.092 Step Time 10445000 20890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57931e+03 2.44056e+04 1.77794e+04 1.75299e+02 3.37249e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55940e+04 -2.67305e+03 -2.58348e+05 6.12299e+02 -1.44503e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46604e+04 -8.98425e+04 3.09169e+05 2.92574e+02 -1.94809e+02 Constr. rmsd 2.95519e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 10445999 vol min/aver 0.334! load imb.: force 14.8% pme mesh/force 1.111 Step Time 10446000 20892.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42840e+03 2.46121e+04 1.78612e+04 1.81156e+02 3.45729e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55841e+04 -2.16228e+03 -2.58751e+05 6.01848e+02 -1.44187e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54716e+04 -8.87155e+04 3.09177e+05 2.96916e+02 5.34930e+02 Constr. rmsd 3.04188e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10446999 vol min/aver 0.336! load imb.: force 12.2% pme mesh/force 1.119 Step Time 10447000 20894.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53843e+03 2.46563e+04 1.79097e+04 1.87872e+02 3.45862e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58772e+04 -2.28925e+03 -2.58671e+05 6.51465e+02 -1.43680e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51194e+04 -8.85610e+04 3.09039e+05 2.95031e+02 2.51690e+02 Constr. rmsd 2.92882e-06 DD step 10447999 vol min/aver 0.336 load imb.: force 11.6% pme mesh/force 1.125 Step Time 10448000 20896.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61100e+03 2.43922e+04 1.78984e+04 2.21482e+02 3.40803e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58667e+04 -2.26380e+03 -2.59037e+05 6.36943e+02 -1.44266e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51742e+04 -8.90919e+04 3.09158e+05 2.95324e+02 -1.43351e+02 Constr. rmsd 3.03404e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10448999 vol min/aver 0.336! load imb.: force 9.7% pme mesh/force 1.126 Step Time 10449000 20898.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61123e+03 2.43189e+04 1.79271e+04 1.60865e+02 3.42745e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60419e+04 -1.50740e+03 -2.60313e+05 5.97063e+02 -1.44736e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51879e+04 -8.95479e+04 3.09313e+05 2.95397e+02 -1.71824e+02 Constr. rmsd 2.97271e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10449999 vol min/aver 0.340! load imb.: force 8.4% pme mesh/force 1.099 Step Time 10450000 20900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49580e+03 2.47841e+04 1.79097e+04 1.85111e+02 3.49829e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58544e+04 -2.35699e+03 -2.59072e+05 6.18237e+02 -1.44084e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51429e+04 -8.89410e+04 3.09381e+05 2.95156e+02 -7.77947e+01 Constr. rmsd 2.97770e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10450999 vol min/aver 0.346! load imb.: force 10.5% pme mesh/force 1.131 Step Time 10451000 20902.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55716e+03 2.43076e+04 1.77632e+04 1.62787e+02 3.44230e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58680e+04 -2.44197e+03 -2.58106e+05 6.37051e+02 -1.43810e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46787e+04 -8.91317e+04 3.09359e+05 2.92672e+02 -2.37520e+02 Constr. rmsd 2.97345e-06 DD step 10451999 vol min/aver 0.341 load imb.: force 10.0% pme mesh/force 1.090 Step Time 10452000 20904.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43187e+03 2.46730e+04 1.79245e+04 1.71630e+02 3.47323e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57236e+04 -2.43495e+03 -2.58607e+05 6.30302e+02 -1.44014e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55603e+04 -8.84540e+04 3.09549e+05 2.97390e+02 2.91443e+02 Constr. rmsd 3.01952e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10452999 vol min/aver 0.334! load imb.: force 12.4% pme mesh/force 1.075 Step Time 10453000 20906.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26226e+03 2.42639e+04 1.77978e+04 1.64168e+02 3.52680e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56523e+04 -1.90553e+03 -2.59686e+05 5.72502e+02 -1.45352e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54803e+04 -8.98715e+04 3.09708e+05 2.96963e+02 8.28305e+02 Constr. rmsd 3.06761e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 10453999 vol min/aver 0.330! load imb.: force 9.6% pme mesh/force 1.106 Step Time 10454000 20908.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40616e+03 2.40687e+04 1.77930e+04 1.77181e+02 3.43096e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57753e+04 -2.25646e+03 -2.59582e+05 6.68282e+02 -1.45518e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48466e+04 -9.06718e+04 3.09628e+05 2.93571e+02 1.72073e+02 Constr. rmsd 2.98656e-06 DD step 10454999 vol min/aver 0.318 load imb.: force 10.3% pme mesh/force 1.092 Step Time 10455000 20910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49411e+03 2.44238e+04 1.79229e+04 1.69052e+02 3.32416e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58164e+04 -2.80764e+03 -2.58980e+05 6.29119e+02 -1.45008e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48883e+04 -9.01193e+04 3.09671e+05 2.93794e+02 7.69078e+01 Constr. rmsd 2.96384e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 10455999 vol min/aver 0.314! load imb.: force 12.2% pme mesh/force 1.085 Step Time 10456000 20912.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45982e+03 2.43140e+04 1.77806e+04 1.58504e+02 3.45434e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61643e+04 -2.93520e+03 -2.58788e+05 6.25709e+02 -1.44766e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57302e+04 -8.90361e+04 3.09677e+05 2.98300e+02 -7.85433e+01 Constr. rmsd 2.94553e-06 DD step 10456999 vol min/aver 0.337 load imb.: force 10.2% pme mesh/force 1.142 Step Time 10457000 20914.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57832e+03 2.44101e+04 1.78802e+04 1.92654e+02 3.38145e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61318e+04 -2.58491e+03 -2.58716e+05 6.06457e+02 -1.44120e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55883e+04 -8.85314e+04 3.09723e+05 2.97540e+02 9.53607e+01 Constr. rmsd 3.01171e-06 DD step 10457999 vol min/aver 0.329 load imb.: force 11.0% pme mesh/force 1.117 Step Time 10458000 20916.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51371e+03 2.42765e+04 1.79539e+04 1.75059e+02 3.35905e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59932e+04 -2.47454e+03 -2.59050e+05 6.42388e+02 -1.44611e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55850e+04 -8.90260e+04 3.09717e+05 2.97523e+02 -2.10254e+02 Constr. rmsd 2.96069e-06 DD step 10458999 vol min/aver 0.333 load imb.: force 12.0% pme mesh/force 1.057 Step Time 10459000 20918.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26893e+03 2.45706e+04 1.79692e+04 1.66040e+02 3.36854e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60255e+04 -2.21292e+03 -2.59598e+05 6.30373e+02 -1.44812e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54019e+04 -8.94097e+04 3.09945e+05 2.96543e+02 3.70382e+02 Constr. rmsd 2.78772e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10459999 vol min/aver 0.323! load imb.: force 10.4% pme mesh/force 1.138 Step Time 10460000 20920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41987e+03 2.43381e+04 1.79371e+04 1.41848e+02 3.45693e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60420e+04 -2.84403e+03 -2.58769e+05 6.06721e+02 -1.44670e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54211e+04 -8.92492e+04 3.09913e+05 2.96646e+02 -1.86139e+02 Constr. rmsd 3.14082e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10460999 vol min/aver 0.287! load imb.: force 9.0% pme mesh/force 1.140 Step Time 10461000 20922.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49840e+03 2.40988e+04 1.77039e+04 1.81213e+02 3.39207e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60716e+04 -2.13942e+03 -2.59590e+05 6.27706e+02 -1.45155e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52649e+04 -8.98905e+04 3.09819e+05 2.95809e+02 -2.53168e+02 Constr. rmsd 2.98331e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10461999 vol min/aver 0.306! load imb.: force 9.5% pme mesh/force 1.126 Step Time 10462000 20924.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41255e+03 2.43939e+04 1.79155e+04 1.67839e+02 3.36536e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61104e+04 -2.22400e+03 -2.59613e+05 6.56513e+02 -1.44815e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51335e+04 -8.96815e+04 3.10006e+05 2.95106e+02 6.20934e+02 Constr. rmsd 3.02672e-06 DD step 10462999 vol min/aver 0.311 load imb.: force 9.8% pme mesh/force 1.147 Step Time 10463000 20926.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46427e+03 2.41185e+04 1.77870e+04 1.72547e+02 3.39341e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59856e+04 -2.73223e+03 -2.59377e+05 6.24419e+02 -1.45564e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52434e+04 -9.03204e+04 3.10046e+05 2.95695e+02 2.17004e+02 Constr. rmsd 2.99148e-06 DD step 10463999 vol min/aver 0.293 load imb.: force 11.6% pme mesh/force 1.110 Step Time 10464000 20928.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53105e+03 2.42063e+04 1.79575e+04 2.18944e+02 3.46046e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62194e+04 -2.65660e+03 -2.58790e+05 6.21603e+02 -1.44231e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46680e+04 -8.95629e+04 3.10002e+05 2.92614e+02 4.88751e+01 Constr. rmsd 3.04793e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10464999 vol min/aver 0.282! load imb.: force 12.4% pme mesh/force 1.076 Step Time 10465000 20930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65212e+03 2.43160e+04 1.80721e+04 1.76696e+02 3.30558e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60169e+04 -2.09463e+03 -2.59656e+05 6.44713e+02 -1.44566e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55345e+04 -8.90319e+04 3.09960e+05 2.97252e+02 -4.75678e+02 Constr. rmsd 3.02207e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10465999 vol min/aver 0.284! load imb.: force 11.7% pme mesh/force 1.070 Step Time 10466000 20932.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.80930e+03 2.44139e+04 1.78841e+04 1.92978e+02 3.33857e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61264e+04 -2.81422e+03 -2.58659e+05 6.21422e+02 -1.44086e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50543e+04 -8.90320e+04 3.10040e+05 2.94682e+02 -1.11261e+03 Constr. rmsd 2.98274e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10466999 vol min/aver 0.274! load imb.: force 13.4% pme mesh/force 1.091 Step Time 10467000 20934.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34211e+03 2.44350e+04 1.81110e+04 1.93880e+02 3.44585e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59661e+04 -2.41777e+03 -2.59302e+05 6.28790e+02 -1.44597e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47549e+04 -8.98419e+04 3.09999e+05 2.93080e+02 -4.11974e+02 Constr. rmsd 3.05120e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10467999 vol min/aver 0.281! load imb.: force 12.2% pme mesh/force 1.100 Step Time 10468000 20936.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52483e+03 2.42946e+04 1.80005e+04 1.83310e+02 3.43978e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60388e+04 -3.17661e+03 -2.57161e+05 6.05809e+02 -1.43250e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50020e+04 -8.82477e+04 3.10065e+05 2.94402e+02 -1.42218e+02 Constr. rmsd 3.06109e-06 DD step 10468999 vol min/aver 0.292 load imb.: force 11.2% pme mesh/force 1.090 Step Time 10469000 20938.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48211e+03 2.44947e+04 1.79913e+04 1.94462e+02 3.37862e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58236e+04 -2.08390e+03 -2.59004e+05 6.47529e+02 -1.44076e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56437e+04 -8.84321e+04 3.10089e+05 2.97837e+02 3.69927e+01 Constr. rmsd 3.15097e-06 DD step 10469999 vol min/aver 0.312 load imb.: force 10.7% pme mesh/force 1.091 Step Time 10470000 20940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34696e+03 2.45410e+04 1.78633e+04 2.31034e+02 3.44954e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59284e+04 -2.18886e+03 -2.58772e+05 6.09901e+02 -1.43991e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56866e+04 -8.83046e+04 3.09978e+05 2.98066e+02 4.20880e+02 Constr. rmsd 2.90451e-06 DD step 10470999 vol min/aver 0.314 load imb.: force 11.2% pme mesh/force 1.088 Step Time 10471000 20942.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44829e+03 2.43192e+04 1.80698e+04 1.55239e+02 3.46081e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58644e+04 -2.59889e+03 -2.59003e+05 6.14298e+02 -1.44670e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52280e+04 -8.94416e+04 3.10170e+05 2.95612e+02 6.27726e+01 Constr. rmsd 2.86922e-06 DD step 10471999 vol min/aver 0.318 load imb.: force 10.5% pme mesh/force 1.086 Step Time 10472000 20944.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63713e+03 2.42190e+04 1.80689e+04 2.19507e+02 3.43351e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58135e+04 -2.14866e+03 -2.58193e+05 6.04581e+02 -1.43345e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44219e+04 -8.89235e+04 3.10160e+05 2.91297e+02 -1.12044e+02 Constr. rmsd 3.09812e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10472999 vol min/aver 0.297! load imb.: force 10.3% pme mesh/force 1.069 Step Time 10473000 20946.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49920e+03 2.43953e+04 1.78890e+04 1.45551e+02 3.31292e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58900e+04 -2.30761e+03 -2.58394e+05 5.78087e+02 -1.43992e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49500e+04 -8.90417e+04 3.10274e+05 2.94124e+02 -9.05153e+01 Constr. rmsd 3.06671e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10473999 vol min/aver 0.274! load imb.: force 11.8% pme mesh/force 1.064 Step Time 10474000 20948.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42838e+03 2.43615e+04 1.81565e+04 1.83850e+02 3.47916e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59121e+04 -1.40168e+03 -2.59869e+05 6.25157e+02 -1.44124e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53848e+04 -8.87395e+04 3.10290e+05 2.96451e+02 9.77238e+01 Constr. rmsd 3.05077e-06 DD step 10474999 vol min/aver 0.286 load imb.: force 10.8% pme mesh/force 1.094 Step Time 10475000 20950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51468e+03 2.43517e+04 1.80389e+04 2.17438e+02 3.35616e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57071e+04 -2.39204e+03 -2.58649e+05 5.83396e+02 -1.44272e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48979e+04 -8.93740e+04 3.10200e+05 2.93845e+02 -2.30000e+02 Constr. rmsd 3.10821e-06 DD step 10475999 vol min/aver 0.277 load imb.: force 13.2% pme mesh/force 1.079 Step Time 10476000 20952.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52404e+03 2.42915e+04 1.79026e+04 2.13759e+02 3.37256e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56611e+04 -1.94434e+03 -2.59062e+05 5.76610e+02 -1.44464e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50779e+04 -8.93865e+04 3.10320e+05 2.94808e+02 1.17241e+02 Constr. rmsd 2.90937e-06 DD step 10476999 vol min/aver 0.287 load imb.: force 11.9% pme mesh/force 1.058 Step Time 10477000 20954.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41813e+03 2.40729e+04 1.80153e+04 2.00969e+02 3.46021e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59896e+04 -2.58995e+03 -2.58455e+05 5.95345e+02 -1.44292e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52488e+04 -8.90433e+04 3.10409e+05 2.95723e+02 2.84325e+02 Constr. rmsd 3.00747e-06 DD step 10477999 vol min/aver 0.304 load imb.: force 9.6% pme mesh/force 1.181 Step Time 10478000 20956.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58821e+03 2.45039e+04 1.79929e+04 1.80066e+02 3.30330e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57445e+04 -2.29347e+03 -2.58689e+05 6.44711e+02 -1.44025e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51833e+04 -8.88413e+04 3.10559e+05 2.95373e+02 3.08446e+02 Constr. rmsd 3.01898e-06 DD step 10478999 vol min/aver 0.323 load imb.: force 10.3% pme mesh/force 1.097 Step Time 10479000 20958.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48029e+03 2.47390e+04 1.80067e+04 2.12642e+02 3.33385e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56056e+04 -2.22947e+03 -2.58893e+05 6.12201e+02 -1.44132e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51842e+04 -8.89476e+04 3.10693e+05 2.95378e+02 -1.12299e+02 Constr. rmsd 2.93238e-06 DD step 10479999 vol min/aver 0.328 load imb.: force 10.3% pme mesh/force 1.061 Step Time 10480000 20960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48200e+03 2.44702e+04 1.79938e+04 1.69889e+02 3.38706e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57515e+04 -2.53631e+03 -2.59098e+05 6.59553e+02 -1.44721e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49317e+04 -8.97890e+04 3.10716e+05 2.94026e+02 -9.59570e+00 Constr. rmsd 3.01890e-06 DD step 10480999 vol min/aver 0.314 load imb.: force 8.7% pme mesh/force 1.117 Step Time 10481000 20962.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45033e+03 2.43834e+04 1.79936e+04 2.08852e+02 3.37757e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56995e+04 -1.56051e+03 -2.60153e+05 6.41691e+02 -1.44959e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49249e+04 -9.00341e+04 3.10759e+05 2.93990e+02 3.59454e+02 Constr. rmsd 2.97450e-06 DD step 10481999 vol min/aver 0.322 load imb.: force 10.3% pme mesh/force 1.102 Step Time 10482000 20964.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44286e+03 2.38416e+04 1.77800e+04 2.02370e+02 3.52555e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59161e+04 -1.61312e+03 -2.60088e+05 6.82470e+02 -1.45310e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49282e+04 -9.03820e+04 3.10718e+05 2.94007e+02 2.37959e+02 Constr. rmsd 2.96029e-06 DD step 10482999 vol min/aver 0.321 load imb.: force 13.6% pme mesh/force 1.149 Step Time 10483000 20966.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52068e+03 2.41620e+04 1.78051e+04 1.80859e+02 3.45816e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58002e+04 -2.12056e+03 -2.59339e+05 6.13795e+02 -1.44919e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50418e+04 -8.98772e+04 3.10607e+05 2.94615e+02 1.31051e+02 Constr. rmsd 3.03444e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 10483999 vol min/aver 0.320! load imb.: force 13.3% pme mesh/force 1.084 Step Time 10484000 20968.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32606e+03 2.42777e+04 1.76253e+04 1.78399e+02 3.46818e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58632e+04 -2.49967e+03 -2.58688e+05 6.38852e+02 -1.44810e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46802e+04 -9.01301e+04 3.10701e+05 2.92680e+02 -1.80099e+02 Constr. rmsd 3.04516e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10484999 vol min/aver 0.338! load imb.: force 11.4% pme mesh/force 1.097 Step Time 10485000 20970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44644e+03 2.41833e+04 1.79115e+04 1.94982e+02 3.34510e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59232e+04 -1.89473e+03 -2.59615e+05 6.30139e+02 -1.44875e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56861e+04 -8.91889e+04 3.10653e+05 2.98064e+02 1.04279e+02 Constr. rmsd 3.02216e-06 DD step 10485999 vol min/aver 0.335 load imb.: force 8.4% pme mesh/force 1.121 Step Time 10486000 20972.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44559e+03 2.43389e+04 1.78906e+04 2.31490e+02 3.37729e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57737e+04 -1.89369e+03 -2.58519e+05 6.05605e+02 -1.43749e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45778e+04 -8.91713e+04 3.10640e+05 2.92132e+02 2.08337e+01 Constr. rmsd 3.02328e-06 DD step 10486999 vol min/aver 0.334 load imb.: force 12.4% pme mesh/force 1.110 Step Time 10487000 20974.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53003e+03 2.45316e+04 1.77390e+04 1.98838e+02 3.43268e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58737e+04 -2.82205e+03 -2.57492e+05 5.94071e+02 -1.43414e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55643e+04 -8.78493e+04 3.10693e+05 2.97412e+02 -3.01243e+00 Constr. rmsd 3.12059e-06 DD step 10487999 vol min/aver 0.331 load imb.: force 13.0% pme mesh/force 1.093 Step Time 10488000 20976.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51324e+03 2.45678e+04 1.79703e+04 1.98752e+02 3.40125e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58427e+04 -1.62869e+03 -2.59130e+05 6.30721e+02 -1.43634e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46771e+04 -8.89569e+04 3.10832e+05 2.92663e+02 2.09707e+02 Constr. rmsd 2.90321e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 10488999 vol min/aver 0.303! load imb.: force 14.3% pme mesh/force 1.105 Step Time 10489000 20978.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54907e+03 2.44533e+04 1.79644e+04 1.93444e+02 3.48238e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61023e+04 -2.41670e+03 -2.58460e+05 6.34030e+02 -1.43498e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58396e+04 -8.76586e+04 3.10779e+05 2.98886e+02 -1.10962e+02 Constr. rmsd 3.06264e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10489999 vol min/aver 0.328! load imb.: force 9.5% pme mesh/force 1.139 Step Time 10490000 20980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64555e+03 2.45432e+04 1.78847e+04 2.34703e+02 3.37609e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60051e+04 -2.57975e+03 -2.58095e+05 6.36525e+02 -1.43349e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59970e+04 -8.73515e+04 3.10817e+05 2.99728e+02 -1.17706e+02 Constr. rmsd 3.01440e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10490999 vol min/aver 0.324! load imb.: force 9.5% pme mesh/force 1.111 Step Time 10491000 20982.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50829e+03 2.44868e+04 1.79666e+04 1.71628e+02 3.44874e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57202e+04 -2.08975e+03 -2.58697e+05 6.53852e+02 -1.43831e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53538e+04 -8.84770e+04 3.10955e+05 2.96285e+02 2.19659e+02 Constr. rmsd 2.94425e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10491999 vol min/aver 0.318! load imb.: force 9.9% pme mesh/force 1.106 Step Time 10492000 20984.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59518e+03 2.41766e+04 1.78035e+04 1.83624e+02 3.41622e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58299e+04 -2.21748e+03 -2.59230e+05 6.49720e+02 -1.44793e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50630e+04 -8.97298e+04 3.11032e+05 2.94729e+02 1.63223e+02 Constr. rmsd 3.03741e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10492999 vol min/aver 0.324! load imb.: force 8.5% pme mesh/force 1.108 Step Time 10493000 20986.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47808e+03 2.41944e+04 1.78111e+04 1.95101e+02 3.46865e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59369e+04 -2.16184e+03 -2.59537e+05 5.92342e+02 -1.45022e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51963e+04 -8.98260e+04 3.11200e+05 2.95442e+02 7.41415e+02 Constr. rmsd 2.88079e-06 DD step 10493999 vol min/aver 0.311 load imb.: force 10.8% pme mesh/force 1.078 Step Time 10494000 20988.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46909e+03 2.39468e+04 1.77815e+04 1.57147e+02 3.35363e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61322e+04 -2.23292e+03 -2.59910e+05 6.33489e+02 -1.45669e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46759e+04 -9.09928e+04 3.11135e+05 2.92657e+02 -7.67917e+02 Constr. rmsd 2.94682e-06 DD step 10494999 vol min/aver 0.318 load imb.: force 10.8% pme mesh/force 1.102 Step Time 10495000 20990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32319e+03 2.42720e+04 1.77525e+04 1.69556e+02 3.37499e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58321e+04 -2.52296e+03 -2.59458e+05 5.50420e+02 -1.45707e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52331e+04 -9.04734e+04 3.11113e+05 2.95639e+02 -2.15387e+02 Constr. rmsd 2.92566e-06 DD step 10495999 vol min/aver 0.322 load imb.: force 9.3% pme mesh/force 1.082 Step Time 10496000 20992.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47309e+03 2.36385e+04 1.77676e+04 2.04462e+02 3.40411e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61140e+04 -2.60741e+03 -2.59792e+05 6.15004e+02 -1.46183e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47746e+04 -9.14082e+04 3.11183e+05 2.93185e+02 -1.79925e+02 Constr. rmsd 2.99530e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10496999 vol min/aver 0.318! load imb.: force 11.9% pme mesh/force 1.109 Step Time 10497000 20994.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44804e+03 2.42844e+04 1.77834e+04 1.58500e+02 3.35414e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63014e+04 -2.08463e+03 -2.59501e+05 6.20767e+02 -1.44635e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53242e+04 -8.93111e+04 3.11303e+05 2.96127e+02 4.43688e+01 Constr. rmsd 2.96800e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10497999 vol min/aver 0.334! load imb.: force 10.8% pme mesh/force 1.105 Step Time 10498000 20996.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29757e+03 2.39222e+04 1.78681e+04 2.17868e+02 3.54517e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61967e+04 -1.94882e+03 -2.59954e+05 5.68267e+02 -1.45287e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46024e+04 -9.06844e+04 3.11414e+05 2.92263e+02 6.30229e+02 Constr. rmsd 3.00793e-06 DD step 10498999 vol min/aver 0.324 load imb.: force 16.0% pme mesh/force 1.053 Step Time 10499000 20998.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49004e+03 2.43791e+04 1.78801e+04 1.71319e+02 3.33224e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59785e+04 -2.36471e+03 -2.59082e+05 6.15601e+02 -1.44600e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53781e+04 -8.92215e+04 3.11478e+05 2.96415e+02 -2.06751e+02 Constr. rmsd 2.91424e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10499999 vol min/aver 0.316! load imb.: force 11.7% pme mesh/force 1.096 Step Time 10500000 21000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42231e+03 2.42908e+04 1.80059e+04 2.07937e+02 3.51694e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59293e+04 -2.88475e+03 -2.57986e+05 6.36047e+02 -1.43861e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48818e+04 -8.89796e+04 3.11362e+05 2.93759e+02 1.36389e+02 Constr. rmsd 2.92313e-06 DD step 10500999 vol min/aver 0.323 load imb.: force 10.5% pme mesh/force 1.097 Step Time 10501000 21002.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30799e+03 2.41270e+04 1.78985e+04 1.69054e+02 3.48716e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61372e+04 -1.88215e+03 -2.59603e+05 6.24104e+02 -1.44734e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49402e+04 -8.97942e+04 3.11330e+05 2.94071e+02 5.67323e+02 Constr. rmsd 2.96890e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10501999 vol min/aver 0.324! load imb.: force 13.7% pme mesh/force 1.104 Step Time 10502000 21004.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44952e+03 2.43429e+04 1.80232e+04 1.78286e+02 3.43590e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61202e+04 -2.56038e+03 -2.58283e+05 6.37386e+02 -1.43656e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57892e+04 -8.78664e+04 3.11225e+05 2.98616e+02 -9.99820e+01 Constr. rmsd 3.14926e-06 DD step 10502999 vol min/aver 0.314 load imb.: force 11.3% pme mesh/force 1.056 Step Time 10503000 21006.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46554e+03 2.42606e+04 1.79721e+04 2.42732e+02 3.37742e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59062e+04 -2.20526e+03 -2.58539e+05 6.47927e+02 -1.43872e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55573e+04 -8.83147e+04 3.11380e+05 2.97375e+02 1.20182e+02 Constr. rmsd 2.94358e-06 DD step 10503999 vol min/aver 0.297 load imb.: force 8.9% pme mesh/force 1.087 Step Time 10504000 21008.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25048e+03 2.42107e+04 1.78690e+04 1.65345e+02 3.50853e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62550e+04 -2.31991e+03 -2.59344e+05 6.39756e+02 -1.44765e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52823e+04 -8.94827e+04 3.11434e+05 2.95902e+02 4.29212e+02 Constr. rmsd 3.01799e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10504999 vol min/aver 0.297! load imb.: force 13.4% pme mesh/force 1.100 Step Time 10505000 21010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35778e+03 2.43395e+04 1.81498e+04 2.06069e+02 3.43950e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59087e+04 -2.67572e+03 -2.58645e+05 6.35537e+02 -1.44283e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47501e+04 -8.95333e+04 3.11482e+05 2.93054e+02 2.60414e+02 Constr. rmsd 2.92375e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 10505999 vol min/aver 0.292! load imb.: force 12.4% pme mesh/force 1.116 Step Time 10506000 21012.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53666e+03 2.41209e+04 1.77458e+04 1.66941e+02 3.47231e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59806e+04 -2.52055e+03 -2.59577e+05 6.22699e+02 -1.45451e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49395e+04 -9.05117e+04 3.11612e+05 2.94068e+02 -3.95714e+02 Constr. rmsd 2.93663e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 10506999 vol min/aver 0.305! load imb.: force 12.5% pme mesh/force 1.101 Step Time 10507000 21014.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34748e+03 2.46645e+04 1.78930e+04 1.84797e+02 3.40957e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56809e+04 -2.29116e+03 -2.60415e+05 6.15244e+02 -1.45911e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48104e+04 -9.11007e+04 3.11859e+05 2.93377e+02 -2.08987e+02 Constr. rmsd 2.89646e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10507999 vol min/aver 0.338! load imb.: force 11.3% pme mesh/force 1.098 Step Time 10508000 21016.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39442e+03 2.43357e+04 1.79808e+04 1.88457e+02 3.35646e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57704e+04 -3.19534e+03 -2.58620e+05 6.22266e+02 -1.45167e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52728e+04 -8.98939e+04 3.11755e+05 2.95852e+02 -6.38238e+02 Constr. rmsd 3.02239e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10508999 vol min/aver 0.319! load imb.: force 8.0% pme mesh/force 1.123 Step Time 10509000 21018.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52050e+03 2.45263e+04 1.77009e+04 1.96538e+02 3.28171e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59409e+04 -1.59167e+03 -2.59488e+05 6.19319e+02 -1.44293e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56140e+04 -8.86790e+04 3.11839e+05 2.97678e+02 -4.47190e+01 Constr. rmsd 3.20362e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10509999 vol min/aver 0.283! load imb.: force 9.8% pme mesh/force 1.112 Step Time 10510000 21020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41369e+03 2.43272e+04 1.79220e+04 2.24406e+02 3.42501e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58695e+04 -2.97089e+03 -2.58474e+05 6.64630e+02 -1.44599e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53420e+04 -8.92565e+04 3.11657e+05 2.96222e+02 1.78998e+02 Constr. rmsd 3.00420e-06 DD step 10510999 vol min/aver 0.301 load imb.: force 9.7% pme mesh/force 1.099 Step Time 10511000 21022.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62230e+03 2.43661e+04 1.78484e+04 1.95562e+02 3.35519e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59738e+04 -3.05154e+03 -2.57655e+05 6.13873e+02 -1.43731e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56002e+04 -8.81309e+04 3.11663e+05 2.97604e+02 -3.02356e+02 Constr. rmsd 3.09546e-06 DD step 10511999 vol min/aver 0.321 load imb.: force 10.0% pme mesh/force 1.093 Step Time 10512000 21024.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47601e+03 2.42902e+04 1.76538e+04 1.96557e+02 3.35800e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61557e+04 -1.96069e+03 -2.59405e+05 6.12795e+02 -1.44623e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.71213e+04 -8.75016e+04 3.11751e+05 3.05746e+02 -3.87436e+02 Constr. rmsd 3.22537e-06 DD step 10512999 vol min/aver 0.329 load imb.: force 8.9% pme mesh/force 1.101 Step Time 10513000 21026.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49819e+03 2.43043e+04 1.80259e+04 2.20164e+02 3.42545e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60294e+04 -2.44385e+03 -2.58395e+05 6.14766e+02 -1.43721e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56819e+04 -8.80390e+04 3.11786e+05 2.98042e+02 2.82063e+02 Constr. rmsd 3.00807e-06 DD step 10513999 vol min/aver 0.303 load imb.: force 10.0% pme mesh/force 1.098 Step Time 10514000 21028.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58440e+03 2.42649e+04 1.78630e+04 1.99488e+02 3.36674e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57441e+04 -2.73304e+03 -2.58125e+05 6.08357e+02 -1.44227e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53581e+04 -8.88693e+04 3.11851e+05 2.96309e+02 1.83747e+02 Constr. rmsd 3.05596e-06 DD step 10514999 vol min/aver 0.293 load imb.: force 10.8% pme mesh/force 1.106 Step Time 10515000 21030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52715e+03 2.42708e+04 1.81399e+04 1.70782e+02 3.42524e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59890e+04 -2.02862e+03 -2.59379e+05 6.11590e+02 -1.44274e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55769e+04 -8.86966e+04 3.11960e+05 2.97480e+02 1.37484e+02 Constr. rmsd 2.84235e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10515999 vol min/aver 0.301! load imb.: force 8.3% pme mesh/force 1.110 Step Time 10516000 21032.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52437e+03 2.46948e+04 1.79089e+04 1.98689e+02 3.32259e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57623e+04 -2.61979e+03 -2.57861e+05 6.20095e+02 -1.43449e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57168e+04 -8.77326e+04 3.12123e+05 2.98228e+02 -1.46109e+02 Constr. rmsd 2.94598e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10516999 vol min/aver 0.255! load imb.: force 22.3% pme mesh/force 1.057 Step Time 10517000 21034.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46793e+03 2.44248e+04 1.77611e+04 2.35096e+02 3.47592e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59052e+04 -3.40722e+03 -2.57756e+05 6.31294e+02 -1.44262e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62504e+04 -8.80119e+04 3.11988e+05 3.01084e+02 1.20744e+02 Constr. rmsd 3.02511e-06 DD step 10517999 vol min/aver 0.275 load imb.: force 12.9% pme mesh/force 1.071 Step Time 10518000 21036.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50795e+03 2.47678e+04 1.78892e+04 2.17768e+02 3.44549e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56207e+04 -2.38212e+03 -2.59105e+05 6.50521e+02 -1.44388e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53581e+04 -8.90299e+04 3.12144e+05 2.96308e+02 3.69447e+02 Constr. rmsd 2.90499e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10518999 vol min/aver 0.290! load imb.: force 10.5% pme mesh/force 1.101 Step Time 10519000 21038.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68224e+03 2.46457e+04 1.78826e+04 1.68670e+02 3.45868e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57870e+04 -3.00178e+03 -2.58664e+05 6.25475e+02 -1.44415e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55367e+04 -8.88787e+04 3.12275e+05 2.97264e+02 1.78972e+02 Constr. rmsd 2.90648e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10519999 vol min/aver 0.287! load imb.: force 10.1% pme mesh/force 1.081 Step Time 10520000 21040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42527e+03 2.43410e+04 1.80983e+04 2.33115e+02 3.37747e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57768e+04 -2.15337e+03 -2.59293e+05 6.38268e+02 -1.44556e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56258e+04 -8.89305e+04 3.12172e+05 2.97741e+02 -3.80232e+02 Constr. rmsd 3.01875e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10520999 vol min/aver 0.296! load imb.: force 10.4% pme mesh/force 1.100 Step Time 10521000 21042.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53340e+03 2.43358e+04 1.81242e+04 2.11175e+02 3.48097e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59038e+04 -2.31083e+03 -2.59259e+05 6.54072e+02 -1.44326e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54661e+04 -8.88600e+04 3.12221e+05 2.96887e+02 2.71013e+02 Constr. rmsd 2.96805e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10521999 vol min/aver 0.295! load imb.: force 9.3% pme mesh/force 1.104 Step Time 10522000 21044.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61103e+03 2.43100e+04 1.78708e+04 2.10926e+02 3.38181e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58768e+04 -2.25847e+03 -2.59480e+05 5.80255e+02 -1.44897e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58701e+04 -8.90267e+04 3.12262e+05 2.99049e+02 1.17291e+02 Constr. rmsd 3.04960e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10522999 vol min/aver 0.315! load imb.: force 10.5% pme mesh/force 1.081 Step Time 10523000 21046.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43959e+03 2.40691e+04 1.78686e+04 2.01792e+02 3.45990e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60135e+04 -2.71312e+03 -2.58762e+05 5.91415e+02 -1.44832e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50048e+04 -8.98268e+04 3.12317e+05 2.94417e+02 -7.85644e+01 Constr. rmsd 3.06696e-06 DD step 10523999 vol min/aver 0.316 load imb.: force 9.8% pme mesh/force 1.106 Step Time 10524000 21048.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50509e+03 2.42812e+04 1.80866e+04 2.05721e+02 3.58945e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58839e+04 -2.48051e+03 -2.59120e+05 5.74655e+02 -1.44473e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44023e+04 -9.00712e+04 3.12292e+05 2.91192e+02 3.02324e+02 Constr. rmsd 3.06401e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10524999 vol min/aver 0.323! load imb.: force 9.5% pme mesh/force 1.096 Step Time 10525000 21050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29169e+03 2.37781e+04 1.79792e+04 1.66492e+02 3.50959e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60716e+04 -2.94120e+03 -2.58916e+05 6.11119e+02 -1.45449e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47083e+04 -9.07408e+04 3.12260e+05 2.92830e+02 2.32160e+02 Constr. rmsd 2.87252e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10525999 vol min/aver 0.299! load imb.: force 10.2% pme mesh/force 1.046 Step Time 10526000 21052.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48128e+03 2.43071e+04 1.78433e+04 2.05500e+02 3.31539e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59721e+04 -2.33235e+03 -2.60398e+05 6.32774e+02 -1.45973e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54191e+04 -9.05534e+04 3.12457e+05 2.96635e+02 -2.17524e+01 Constr. rmsd 3.02081e-06 DD step 10526999 vol min/aver 0.310 load imb.: force 16.7% pme mesh/force 1.035 Step Time 10527000 21054.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33732e+03 2.41257e+04 1.79407e+04 1.90780e+02 3.49407e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60593e+04 -2.58857e+03 -2.59098e+05 6.65692e+02 -1.44873e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48071e+04 -9.00656e+04 3.12280e+05 2.93359e+02 -1.02622e+02 Constr. rmsd 2.87561e-06 DD step 10527999 vol min/aver 0.284 load imb.: force 11.8% pme mesh/force 1.060 Step Time 10528000 21056.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67296e+03 2.43166e+04 1.78910e+04 1.78715e+02 3.37304e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60509e+04 -2.26468e+03 -2.59361e+05 5.98712e+02 -1.44544e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51115e+04 -8.94320e+04 3.12413e+05 2.94989e+02 -4.54959e+02 Constr. rmsd 3.05561e-06 DD step 10528999 vol min/aver 0.278 load imb.: force 9.6% pme mesh/force 1.062 Step Time 10529000 21058.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46541e+03 2.47441e+04 1.80392e+04 2.10323e+02 3.36408e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57970e+04 -2.80493e+03 -2.58394e+05 6.08193e+02 -1.43970e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53694e+04 -8.86008e+04 3.12434e+05 2.96369e+02 -8.06390e+01 Constr. rmsd 3.06986e-06 DD step 10529999 vol min/aver 0.278 load imb.: force 7.7% pme mesh/force 1.112 Step Time 10530000 21060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49395e+03 2.42670e+04 1.79451e+04 2.04769e+02 3.40357e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58032e+04 -2.40400e+03 -2.59316e+05 5.96213e+02 -1.45006e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54604e+04 -8.95457e+04 3.12450e+05 2.96856e+02 -1.60033e+02 Constr. rmsd 3.07905e-06 DD step 10530999 vol min/aver 0.294 load imb.: force 11.0% pme mesh/force 1.088 Step Time 10531000 21062.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46753e+03 2.41300e+04 1.79852e+04 1.93733e+02 3.40083e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60320e+04 -2.45448e+03 -2.59530e+05 6.46282e+02 -1.45129e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52869e+04 -8.98423e+04 3.12467e+05 2.95927e+02 -8.45721e+01 Constr. rmsd 3.01552e-06 DD step 10531999 vol min/aver 0.274 load imb.: force 9.6% pme mesh/force 1.099 Step Time 10532000 21064.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41777e+03 2.45758e+04 1.79346e+04 2.17143e+02 3.43082e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61736e+04 -2.68163e+03 -2.58666e+05 5.99041e+02 -1.43999e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54033e+04 -8.85959e+04 3.12543e+05 2.96550e+02 2.79442e+02 Constr. rmsd 2.97422e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10532999 vol min/aver 0.284! load imb.: force 10.5% pme mesh/force 1.092 Step Time 10533000 21066.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60611e+03 2.41045e+04 1.80159e+04 2.00379e+02 3.34450e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60150e+04 -2.46685e+03 -2.59507e+05 5.91523e+02 -1.45096e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51254e+04 -8.99702e+04 3.12506e+05 2.95063e+02 -2.57200e+02 Constr. rmsd 2.81727e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10533999 vol min/aver 0.291! load imb.: force 13.4% pme mesh/force 1.047 Step Time 10534000 21068.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56155e+03 2.40434e+04 1.79407e+04 2.05075e+02 3.42950e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61072e+04 -2.95076e+03 -2.58553e+05 6.13891e+02 -1.44602e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51204e+04 -8.94816e+04 3.12525e+05 2.95036e+02 -2.26899e+02 Constr. rmsd 2.90023e-06 DD step 10534999 vol min/aver 0.300 load imb.: force 7.7% pme mesh/force 1.092 Step Time 10535000 21070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40229e+03 2.43120e+04 1.79390e+04 2.12726e+02 3.33557e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60623e+04 -2.87234e+03 -2.58910e+05 6.45118e+02 -1.44873e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53622e+04 -8.95111e+04 3.12616e+05 2.96330e+02 -2.84259e+02 Constr. rmsd 2.84923e-06 DD step 10535999 vol min/aver 0.284 load imb.: force 8.9% pme mesh/force 1.089 Step Time 10536000 21072.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69667e+03 2.46090e+04 1.78852e+04 1.96548e+02 3.41528e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58043e+04 -3.11588e+03 -2.57990e+05 6.82818e+02 -1.43816e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59162e+04 -8.78994e+04 3.12739e+05 2.99296e+02 -1.25805e+02 Constr. rmsd 3.04954e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10536999 vol min/aver 0.301! load imb.: force 8.1% pme mesh/force 1.100 Step Time 10537000 21074.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39052e+03 2.45737e+04 1.79997e+04 2.17940e+02 3.48800e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60726e+04 -2.39427e+03 -2.58976e+05 6.33376e+02 -1.43994e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60785e+04 -8.79154e+04 3.12826e+05 3.00165e+02 1.04286e+02 Constr. rmsd 3.13714e-06 DD step 10537999 vol min/aver 0.303 load imb.: force 10.1% pme mesh/force 1.090 Step Time 10538000 21076.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41096e+03 2.41931e+04 1.78989e+04 1.70932e+02 3.45395e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61517e+04 -2.70677e+03 -2.59040e+05 6.12009e+02 -1.44855e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52357e+04 -8.96191e+04 3.12686e+05 2.95653e+02 2.00395e+02 Constr. rmsd 2.97051e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10538999 vol min/aver 0.299! load imb.: force 10.0% pme mesh/force 1.095 Step Time 10539000 21078.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30530e+03 2.42585e+04 1.78899e+04 1.76806e+02 3.29618e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58249e+04 -2.80435e+03 -2.58524e+05 6.18104e+02 -1.44959e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54287e+04 -8.95302e+04 3.12602e+05 2.96686e+02 -1.20134e+02 Constr. rmsd 2.95022e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10539999 vol min/aver 0.289! load imb.: force 9.3% pme mesh/force 1.087 Step Time 10540000 21080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62111e+03 2.43928e+04 1.78459e+04 1.76599e+02 3.39187e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59000e+04 -2.10905e+03 -2.59470e+05 6.33944e+02 -1.44617e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58223e+04 -8.87950e+04 3.12757e+05 2.98793e+02 2.73865e+02 Constr. rmsd 3.02330e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10540999 vol min/aver 0.288! load imb.: force 13.2% pme mesh/force 1.064 Step Time 10541000 21082.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52469e+03 2.41368e+04 1.80662e+04 1.62820e+02 3.37749e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58301e+04 -2.52606e+03 -2.58579e+05 6.39325e+02 -1.44368e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56011e+04 -8.87664e+04 3.12690e+05 2.97609e+02 7.57347e+01 Constr. rmsd 2.95006e-06 DD step 10541999 vol min/aver 0.291 load imb.: force 12.0% pme mesh/force 1.167 Step Time 10542000 21084.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33078e+03 2.42084e+04 1.78154e+04 1.79716e+02 3.45197e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60862e+04 -3.09074e+03 -2.58354e+05 5.99504e+02 -1.44773e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47392e+04 -9.00335e+04 3.12911e+05 2.92996e+02 -1.28567e+02 Constr. rmsd 3.02628e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10542999 vol min/aver 0.294! load imb.: force 10.1% pme mesh/force 1.102 Step Time 10543000 21086.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56558e+03 2.39143e+04 1.78818e+04 1.67438e+02 3.46505e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59450e+04 -2.55190e+03 -2.59110e+05 6.33045e+02 -1.45090e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51791e+04 -8.99105e+04 3.12888e+05 2.95350e+02 -1.45893e+02 Constr. rmsd 2.90953e-06 DD step 10543999 vol min/aver 0.320 load imb.: force 11.4% pme mesh/force 1.092 Step Time 10544000 21088.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32512e+03 2.42164e+04 1.78194e+04 2.07206e+02 3.56554e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61155e+04 -2.40589e+03 -2.59653e+05 5.90793e+02 -1.45219e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47471e+04 -9.04719e+04 3.13109e+05 2.93038e+02 1.15316e+02 Constr. rmsd 3.16270e-06 DD step 10544999 vol min/aver 0.317 load imb.: force 11.3% pme mesh/force 1.090 Step Time 10545000 21090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59063e+03 2.38508e+04 1.79256e+04 1.63040e+02 3.52071e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62660e+04 -2.54982e+03 -2.59724e+05 6.35553e+02 -1.45321e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48347e+04 -9.04864e+04 3.13030e+05 2.93507e+02 -3.80995e+02 Constr. rmsd 2.86657e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10545999 vol min/aver 0.323! load imb.: force 11.0% pme mesh/force 1.100 Step Time 10546000 21092.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50313e+03 2.43876e+04 1.79630e+04 1.44709e+02 3.52701e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61982e+04 -2.73984e+03 -2.58701e+05 6.38342e+02 -1.44079e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51798e+04 -8.88989e+04 3.13229e+05 2.95354e+02 1.54037e+02 Constr. rmsd 2.97579e-06 DD step 10546999 vol min/aver 0.324 load imb.: force 10.7% pme mesh/force 1.072 Step Time 10547000 21094.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49362e+03 2.44997e+04 1.80366e+04 1.76601e+02 3.50586e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60499e+04 -2.66556e+03 -2.59087e+05 6.30878e+02 -1.44359e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55149e+04 -8.88445e+04 3.13241e+05 2.97148e+02 7.81854e+01 Constr. rmsd 2.87075e-06 DD step 10547999 vol min/aver 0.328 load imb.: force 11.0% pme mesh/force 1.097 Step Time 10548000 21096.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39366e+03 2.41171e+04 1.79479e+04 2.14461e+02 3.47030e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60606e+04 -2.63697e+03 -2.59375e+05 6.21599e+02 -1.45186e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48482e+04 -9.03379e+04 3.13233e+05 2.93579e+02 -4.28800e+02 Constr. rmsd 2.98987e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10548999 vol min/aver 0.306! load imb.: force 10.6% pme mesh/force 1.121 Step Time 10549000 21098.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53110e+03 2.39215e+04 1.79410e+04 2.21280e+02 3.41203e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62142e+04 -1.91924e+03 -2.59988e+05 6.13296e+02 -1.45053e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54966e+04 -8.95565e+04 3.12990e+05 2.97050e+02 -2.49874e+02 Constr. rmsd 3.14110e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 10549999 vol min/aver 0.297! load imb.: force 10.7% pme mesh/force 1.130 Step Time 10550000 21100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23159e+03 2.41642e+04 1.78615e+04 1.63605e+02 3.39982e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62166e+04 -2.63973e+03 -2.58795e+05 6.17860e+02 -1.44780e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50870e+04 -8.96929e+04 3.13040e+05 2.94857e+02 2.45163e+01 Constr. rmsd 2.99058e-06 DD step 10550999 vol min/aver 0.298 load imb.: force 10.5% pme mesh/force 1.121 Step Time 10551000 21102.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46517e+03 2.40088e+04 1.77714e+04 1.62459e+02 3.41796e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61322e+04 -3.27041e+03 -2.58516e+05 6.19194e+02 -1.45209e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51572e+04 -9.00517e+04 3.13099e+05 2.95233e+02 -2.39518e+02 Constr. rmsd 3.01245e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10551999 vol min/aver 0.307! load imb.: force 12.1% pme mesh/force 1.039 Step Time 10552000 21104.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40502e+03 2.39823e+04 1.79923e+04 2.37547e+02 3.32543e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60360e+04 -2.26285e+03 -2.59479e+05 6.23729e+02 -1.45140e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51310e+04 -9.00085e+04 3.13245e+05 2.95093e+02 -2.87766e+02 Constr. rmsd 2.92655e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10552999 vol min/aver 0.326! load imb.: force 8.7% pme mesh/force 1.108 Step Time 10553000 21106.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42588e+03 2.41070e+04 1.79437e+04 1.71219e+02 3.38991e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61848e+04 -2.03583e+03 -2.59860e+05 6.43459e+02 -1.45029e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48760e+04 -9.01535e+04 3.13392e+05 2.93728e+02 -3.16201e+01 Constr. rmsd 2.87899e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 10553999 vol min/aver 0.327! load imb.: force 8.2% pme mesh/force 1.090 Step Time 10554000 21108.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43239e+03 2.44325e+04 1.78852e+04 1.99752e+02 3.43985e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61535e+04 -2.51231e+03 -2.59586e+05 5.82322e+02 -1.44973e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50370e+04 -8.99357e+04 3.13331e+05 2.94590e+02 -1.27552e+02 Constr. rmsd 2.90126e-06 DD step 10554999 vol min/aver 0.325 load imb.: force 9.5% pme mesh/force 1.125 Step Time 10555000 21110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29675e+03 2.43555e+04 1.79744e+04 1.88582e+02 3.35003e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59530e+04 -2.56524e+03 -2.59004e+05 5.93744e+02 -1.44857e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55669e+04 -8.92902e+04 3.13242e+05 2.97426e+02 -1.66029e+02 Constr. rmsd 3.00667e-06 DD step 10555999 vol min/aver 0.320 load imb.: force 10.7% pme mesh/force 1.072 Step Time 10556000 21112.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47227e+03 2.36193e+04 1.80226e+04 1.72573e+02 3.43054e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60555e+04 -2.43063e+03 -2.60014e+05 6.36557e+02 -1.46035e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57479e+04 -9.02872e+04 3.13338e+05 2.98395e+02 -4.60958e+01 Constr. rmsd 2.92623e-06 DD step 10556999 vol min/aver 0.328 load imb.: force 10.4% pme mesh/force 1.115 Step Time 10557000 21114.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46579e+03 2.41966e+04 1.78853e+04 1.91229e+02 3.41813e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60754e+04 -2.38355e+03 -2.59297e+05 6.35066e+02 -1.44813e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53639e+04 -8.94486e+04 3.13425e+05 2.96340e+02 -3.81960e+02 Constr. rmsd 2.98294e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10557999 vol min/aver 0.313! load imb.: force 9.0% pme mesh/force 1.119 Step Time 10558000 21116.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60025e+03 2.39291e+04 1.80123e+04 1.97163e+02 3.42671e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62311e+04 -1.62975e+03 -2.60705e+05 5.89593e+02 -1.45348e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50073e+04 -9.03407e+04 3.13396e+05 2.94431e+02 -9.39162e+00 Constr. rmsd 2.88328e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10558999 vol min/aver 0.330! load imb.: force 10.3% pme mesh/force 1.112 Step Time 10559000 21118.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36608e+03 2.43193e+04 1.79492e+04 1.81041e+02 3.48839e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63841e+04 -1.70270e+03 -2.60636e+05 6.11046e+02 -1.45040e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49753e+04 -9.00648e+04 3.13441e+05 2.94259e+02 5.76367e+02 Constr. rmsd 2.94426e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10559999 vol min/aver 0.333! load imb.: force 7.0% pme mesh/force 1.102 Step Time 10560000 21120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47909e+03 2.42215e+04 1.79265e+04 1.79535e+02 3.48911e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64711e+04 -2.02739e+03 -2.60249e+05 6.11607e+02 -1.44898e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48557e+04 -9.00418e+04 3.13482e+05 2.93619e+02 -2.55607e+02 Constr. rmsd 2.90444e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10560999 vol min/aver 0.331! load imb.: force 11.4% pme mesh/force 1.080 Step Time 10561000 21122.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60282e+03 2.46611e+04 1.77877e+04 2.12761e+02 3.37128e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64709e+04 -2.40194e+03 -2.59617e+05 6.01828e+02 -1.44310e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53387e+04 -8.89714e+04 3.13525e+05 2.96204e+02 1.95556e+02 Constr. rmsd 2.93124e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10561999 vol min/aver 0.311! load imb.: force 8.5% pme mesh/force 1.081 Step Time 10562000 21124.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34575e+03 2.48417e+04 1.79869e+04 2.08212e+02 3.46400e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62442e+04 -2.72881e+03 -2.58597e+05 6.06544e+02 -1.43628e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53913e+04 -8.82372e+04 3.13466e+05 2.96486e+02 -1.13677e+02 Constr. rmsd 3.00890e-06 DD step 10562999 vol min/aver 0.319 load imb.: force 12.0% pme mesh/force 1.099 Step Time 10563000 21126.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36096e+03 2.42500e+04 1.80473e+04 1.77092e+02 3.37781e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61036e+04 -2.26438e+03 -2.59010e+05 6.01832e+02 -1.44356e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52087e+04 -8.91472e+04 3.13437e+05 2.95509e+02 -7.12662e+01 Constr. rmsd 2.91434e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10563999 vol min/aver 0.314! load imb.: force 10.9% pme mesh/force 1.107 Step Time 10564000 21128.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45651e+03 2.43599e+04 1.80627e+04 1.60958e+02 3.36609e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59444e+04 -2.40076e+03 -2.58521e+05 5.93192e+02 -1.43978e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48061e+04 -8.91720e+04 3.13518e+05 2.93354e+02 -1.91134e+02 Constr. rmsd 3.14920e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10564999 vol min/aver 0.319! load imb.: force 12.3% pme mesh/force 1.104 Step Time 10565000 21130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50193e+03 2.44546e+04 1.80142e+04 1.62284e+02 3.38066e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59520e+04 -2.66919e+03 -2.58888e+05 5.66712e+02 -1.44524e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51241e+04 -8.94002e+04 3.13638e+05 2.95056e+02 -2.06408e+02 Constr. rmsd 3.10694e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10565999 vol min/aver 0.312! load imb.: force 11.0% pme mesh/force 1.110 Step Time 10566000 21132.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36898e+03 2.42988e+04 1.79470e+04 1.82183e+02 3.41156e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61289e+04 -2.44672e+03 -2.58582e+05 6.35031e+02 -1.44056e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55901e+04 -8.84657e+04 3.13473e+05 2.97550e+02 7.28938e+01 Constr. rmsd 2.99522e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10566999 vol min/aver 0.313! load imb.: force 9.4% pme mesh/force 1.092 Step Time 10567000 21134.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31739e+03 2.44614e+04 1.80239e+04 2.41328e+02 3.34296e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59364e+04 -2.41438e+03 -2.59334e+05 5.92070e+02 -1.44833e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54926e+04 -8.93399e+04 3.13653e+05 2.97029e+02 -3.08063e+00 Constr. rmsd 3.03922e-06 DD step 10567999 vol min/aver 0.318 load imb.: force 10.1% pme mesh/force 1.133 Step Time 10568000 21136.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57839e+03 2.40772e+04 1.78026e+04 1.69655e+02 3.44890e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61032e+04 -2.69592e+03 -2.58391e+05 6.15327e+02 -1.44291e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56207e+04 -8.86706e+04 3.13639e+05 2.97714e+02 4.79760e+01 Constr. rmsd 3.06496e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 10568999 vol min/aver 0.324! load imb.: force 22.7% pme mesh/force 1.042 Step Time 10569000 21138.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38096e+03 2.44256e+04 1.81309e+04 2.01983e+02 3.61125e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59608e+04 -2.68165e+03 -2.58418e+05 5.83920e+02 -1.43804e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51216e+04 -8.86828e+04 3.13826e+05 2.95043e+02 3.92508e+02 Constr. rmsd 2.84315e-06 DD step 10569999 vol min/aver 0.332 load imb.: force 12.0% pme mesh/force 1.079 Step Time 10570000 21140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37925e+03 2.46182e+04 1.80330e+04 2.54219e+02 3.42692e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59900e+04 -1.65622e+03 -2.59114e+05 6.44825e+02 -1.43424e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57517e+04 -8.76720e+04 3.13796e+05 2.98415e+02 3.90611e+02 Constr. rmsd 2.95880e-06 DD step 10570999 vol min/aver 0.305 load imb.: force 12.2% pme mesh/force 1.141 Step Time 10571000 21142.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36538e+03 2.45999e+04 1.79548e+04 1.50398e+02 3.44177e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61389e+04 -2.64382e+03 -2.58325e+05 6.14679e+02 -1.43703e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60204e+04 -8.76828e+04 3.13852e+05 2.99853e+02 -1.36679e+02 Constr. rmsd 3.25627e-06 DD step 10571999 vol min/aver 0.299 load imb.: force 13.1% pme mesh/force 1.063 Step Time 10572000 21144.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52467e+03 2.42726e+04 1.80169e+04 2.64401e+02 3.42706e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60559e+04 -2.50666e+03 -2.58574e+05 5.80206e+02 -1.43939e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49739e+04 -8.89652e+04 3.13942e+05 2.94252e+02 -9.37550e+01 Constr. rmsd 3.05853e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10572999 vol min/aver 0.296! load imb.: force 10.6% pme mesh/force 1.099 Step Time 10573000 21146.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48318e+03 2.44738e+04 1.80538e+04 2.05957e+02 3.38833e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61288e+04 -1.90738e+03 -2.59920e+05 6.30065e+02 -1.44464e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45113e+04 -8.99525e+04 3.13994e+05 2.91776e+02 4.08611e+02 Constr. rmsd 2.85824e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10573999 vol min/aver 0.304! load imb.: force 11.0% pme mesh/force 1.106 Step Time 10574000 21148.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40600e+03 2.43045e+04 1.80935e+04 1.64265e+02 3.45911e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62542e+04 -2.69015e+03 -2.59368e+05 5.78535e+02 -1.44798e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56905e+04 -8.91079e+04 3.14229e+05 2.98087e+02 -1.89363e+02 Constr. rmsd 2.96485e-06 DD step 10574999 vol min/aver 0.310 load imb.: force 8.6% pme mesh/force 1.102 Step Time 10575000 21150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48896e+03 2.46451e+04 1.78310e+04 1.70792e+02 3.40170e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60856e+04 -2.55721e+03 -2.59201e+05 6.11687e+02 -1.44523e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50193e+04 -8.95039e+04 3.14213e+05 2.94495e+02 -1.37919e+02 Constr. rmsd 2.99308e-06 DD step 10575999 vol min/aver 0.306 load imb.: force 9.6% pme mesh/force 1.108 Step Time 10576000 21152.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40463e+03 2.45928e+04 1.80137e+04 1.87543e+02 3.48629e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61351e+04 -2.22845e+03 -2.59635e+05 5.88407e+02 -1.44455e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49798e+04 -8.94748e+04 3.14231e+05 2.94283e+02 1.81726e+02 Constr. rmsd 2.96289e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10576999 vol min/aver 0.303! load imb.: force 10.2% pme mesh/force 1.112 Step Time 10577000 21154.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45222e+03 2.40355e+04 1.79282e+04 1.68908e+02 3.39092e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61640e+04 -2.02028e+03 -2.60136e+05 5.98877e+02 -1.45418e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45106e+04 -9.09075e+04 3.14204e+05 2.91772e+02 1.77658e+02 Constr. rmsd 2.90146e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10577999 vol min/aver 0.318! load imb.: force 11.8% pme mesh/force 1.089 Step Time 10578000 21156.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39475e+03 2.43088e+04 1.81351e+04 1.74428e+02 3.39927e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60088e+04 -1.51581e+03 -2.59837e+05 6.16868e+02 -1.44315e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45655e+04 -8.97496e+04 3.14213e+05 2.92066e+02 2.80449e+02 Constr. rmsd 2.99621e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10578999 vol min/aver 0.337! load imb.: force 9.2% pme mesh/force 1.108 Step Time 10579000 21158.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61728e+03 2.39651e+04 1.78576e+04 1.74374e+02 3.42280e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60436e+04 -3.07428e+03 -2.58678e+05 5.91711e+02 -1.45080e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49306e+04 -9.01493e+04 3.14188e+05 2.94020e+02 -3.59655e+02 Constr. rmsd 2.90313e-06 DD step 10579999 vol min/aver 0.331 load imb.: force 10.6% pme mesh/force 1.097 Step Time 10580000 21160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38316e+03 2.45858e+04 1.78459e+04 1.87417e+02 3.33321e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57797e+04 -2.23966e+03 -2.59723e+05 6.38656e+02 -1.45209e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51746e+04 -9.00342e+04 3.14287e+05 2.95326e+02 -1.93374e+02 Constr. rmsd 3.02154e-06 DD step 10580999 vol min/aver 0.352 load imb.: force 12.5% pme mesh/force 1.079 Step Time 10581000 21162.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41920e+03 2.38380e+04 1.79806e+04 1.50050e+02 3.38120e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59937e+04 -2.08228e+03 -2.59512e+05 6.01584e+02 -1.45230e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52854e+04 -8.99446e+04 3.14286e+05 2.95919e+02 2.14486e+02 Constr. rmsd 3.08723e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10581999 vol min/aver 0.329! load imb.: force 11.3% pme mesh/force 1.101 Step Time 10582000 21164.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51853e+03 2.41731e+04 1.80188e+04 2.13596e+02 3.41337e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59596e+04 -3.21207e+03 -2.58824e+05 6.12457e+02 -1.45126e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45330e+04 -9.05933e+04 3.14404e+05 2.91892e+02 -6.25305e+02 Constr. rmsd 2.99225e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10582999 vol min/aver 0.315! load imb.: force 11.7% pme mesh/force 1.089 Step Time 10583000 21166.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67529e+03 2.48826e+04 1.79827e+04 1.75746e+02 3.33193e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57878e+04 -2.82143e+03 -2.58532e+05 6.05156e+02 -1.43912e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50085e+04 -8.89038e+04 3.14416e+05 2.94437e+02 -4.22372e+02 Constr. rmsd 3.01656e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10583999 vol min/aver 0.320! load imb.: force 9.2% pme mesh/force 1.138 Step Time 10584000 21168.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43747e+03 2.43487e+04 1.79679e+04 1.94871e+02 3.41654e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58712e+04 -2.10039e+03 -2.59236e+05 6.12064e+02 -1.44488e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44526e+04 -9.00350e+04 3.14333e+05 2.91462e+02 1.66024e+02 Constr. rmsd 2.88464e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10584999 vol min/aver 0.311! load imb.: force 15.0% pme mesh/force 1.063 Step Time 10585000 21170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40164e+03 2.43945e+04 1.81910e+04 1.96455e+02 3.49822e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59044e+04 -1.92038e+03 -2.59324e+05 5.74738e+02 -1.44083e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58320e+04 -8.82514e+04 3.14441e+05 2.98845e+02 3.99344e+02 Constr. rmsd 2.99464e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10585999 vol min/aver 0.339! load imb.: force 9.5% pme mesh/force 1.104 Step Time 10586000 21172.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47780e+03 2.39711e+04 1.80077e+04 1.61592e+02 3.50748e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58647e+04 -2.77898e+03 -2.58632e+05 6.31423e+02 -1.44789e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50854e+04 -8.97041e+04 3.14533e+05 2.94849e+02 -1.09470e+02 Constr. rmsd 2.94865e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10586999 vol min/aver 0.331! load imb.: force 10.9% pme mesh/force 1.098 Step Time 10587000 21174.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37313e+03 2.42404e+04 1.81000e+04 1.91548e+02 3.41448e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57640e+04 -1.90759e+03 -2.59859e+05 6.07470e+02 -1.45076e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57556e+04 -8.93204e+04 3.14586e+05 2.98436e+02 1.56700e+02 Constr. rmsd 2.89030e-06 DD step 10587999 vol min/aver 0.317 load imb.: force 12.8% pme mesh/force 1.119 Step Time 10588000 21176.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44281e+03 2.45505e+04 1.77536e+04 1.68254e+02 3.27209e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59029e+04 -2.76474e+03 -2.58085e+05 6.20695e+02 -1.44139e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51111e+04 -8.90275e+04 3.14619e+05 2.94986e+02 -1.00399e+02 Constr. rmsd 2.85825e-06 DD step 10588999 vol min/aver 0.312 load imb.: force 12.9% pme mesh/force 1.092 Step Time 10589000 21178.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39951e+03 2.43529e+04 1.79318e+04 1.72630e+02 3.35268e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58528e+04 -2.61051e+03 -2.59549e+05 6.19091e+02 -1.45479e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55126e+04 -8.99659e+04 3.14795e+05 2.97135e+02 1.04003e+02 Constr. rmsd 2.98133e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10589999 vol min/aver 0.304! load imb.: force 11.9% pme mesh/force 1.109 Step Time 10590000 21180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70433e+03 2.43456e+04 1.78325e+04 2.23186e+02 3.36306e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58077e+04 -2.61234e+03 -2.58475e+05 5.93863e+02 -1.44217e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50375e+04 -8.91800e+04 3.14838e+05 2.94592e+02 -5.42374e+01 Constr. rmsd 2.91509e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10590999 vol min/aver 0.335! load imb.: force 10.4% pme mesh/force 1.112 Step Time 10591000 21182.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55161e+03 2.46106e+04 1.79391e+04 1.44455e+02 3.37232e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58308e+04 -2.01185e+03 -2.59118e+05 6.01490e+02 -1.44080e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51359e+04 -8.89440e+04 3.14794e+05 2.95119e+02 1.90263e+02 Constr. rmsd 2.95424e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10591999 vol min/aver 0.331! load imb.: force 12.2% pme mesh/force 1.109 Step Time 10592000 21184.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63204e+03 2.43429e+04 1.80434e+04 1.45599e+02 3.35785e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57672e+04 -2.31313e+03 -2.59169e+05 5.58392e+02 -1.44635e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56667e+04 -8.89683e+04 3.14775e+05 2.97960e+02 -1.53541e+02 Constr. rmsd 3.03345e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 10592999 vol min/aver 0.336! load imb.: force 12.4% pme mesh/force 1.119 Step Time 10593000 21186.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60934e+03 2.47798e+04 1.79707e+04 1.67877e+02 3.37689e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59266e+04 -2.39270e+03 -2.58629e+05 5.83073e+02 -1.43608e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59068e+04 -8.77011e+04 3.14727e+05 2.99245e+02 1.79238e+02 Constr. rmsd 2.95910e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10593999 vol min/aver 0.321! load imb.: force 9.8% pme mesh/force 1.105 Step Time 10594000 21188.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60892e+03 2.43595e+04 1.80510e+04 2.12519e+02 3.40411e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56643e+04 -1.81450e+03 -2.59872e+05 6.06194e+02 -1.44780e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61896e+04 -8.85908e+04 3.14853e+05 3.00759e+02 -3.07965e+02 Constr. rmsd 3.00761e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10594999 vol min/aver 0.323! load imb.: force 10.0% pme mesh/force 1.123 Step Time 10595000 21190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51344e+03 2.46320e+04 1.79911e+04 1.88436e+02 3.29656e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56199e+04 -2.18952e+03 -2.58875e+05 6.23894e+02 -1.44199e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61684e+04 -8.80310e+04 3.14741e+05 3.00645e+02 -9.60629e+01 Constr. rmsd 3.11483e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10595999 vol min/aver 0.308! load imb.: force 10.5% pme mesh/force 1.120 Step Time 10596000 21192.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54049e+03 2.41406e+04 1.81382e+04 1.91806e+02 3.53592e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60182e+04 -2.84274e+03 -2.58208e+05 6.11589e+02 -1.43874e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56472e+04 -8.82266e+04 3.14924e+05 2.97856e+02 5.32984e+02 Constr. rmsd 3.04124e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10596999 vol min/aver 0.302! load imb.: force 7.7% pme mesh/force 1.136 Step Time 10597000 21194.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41603e+03 2.45877e+04 1.80058e+04 1.87697e+02 3.40284e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60378e+04 -3.34177e+03 -2.57973e+05 6.02672e+02 -1.44074e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52612e+04 -8.88129e+04 3.14958e+05 2.95790e+02 -5.39516e+01 Constr. rmsd 3.08162e-06 DD step 10597999 vol min/aver 0.313 load imb.: force 9.5% pme mesh/force 1.109 Step Time 10598000 21196.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42144e+03 2.43714e+04 1.79926e+04 2.02101e+02 3.44889e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59967e+04 -2.27169e+03 -2.59147e+05 6.90799e+02 -1.44294e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50286e+04 -8.92659e+04 3.14988e+05 2.94545e+02 -1.44889e+02 Constr. rmsd 2.95894e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10598999 vol min/aver 0.314! load imb.: force 8.5% pme mesh/force 1.106 Step Time 10599000 21198.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60601e+03 2.40010e+04 1.79551e+04 2.01023e+02 3.40370e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57447e+04 -1.87286e+03 -2.59880e+05 6.00736e+02 -1.45241e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47776e+04 -9.04630e+04 3.15022e+05 2.93201e+02 3.57775e+02 Constr. rmsd 2.97754e-06 DD step 10599999 vol min/aver 0.302 load imb.: force 9.6% pme mesh/force 1.085 Step Time 10600000 21200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50257e+03 2.44210e+04 1.78824e+04 1.88904e+02 3.38345e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57051e+04 -2.45644e+03 -2.58689e+05 6.30228e+02 -1.44432e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60476e+04 -8.83846e+04 3.14965e+05 2.99999e+02 2.78395e+02 Constr. rmsd 3.12552e-06 DD step 10600999 vol min/aver 0.326 load imb.: force 11.5% pme mesh/force 1.109 Step Time 10601000 21202.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.73240e+03 2.44060e+04 1.81726e+04 2.18744e+02 3.40586e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60547e+04 -2.86861e+03 -2.58049e+05 6.03354e+02 -1.43324e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61850e+04 -8.71388e+04 3.14925e+05 3.00735e+02 -1.61652e+02 Constr. rmsd 3.05122e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 10601999 vol min/aver 0.328! load imb.: force 11.0% pme mesh/force 1.060 Step Time 10602000 21204.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40292e+03 2.46014e+04 1.79040e+04 1.72357e+02 3.44194e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60960e+04 -1.81897e+03 -2.59702e+05 6.13177e+02 -1.44289e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56298e+04 -8.86590e+04 3.15034e+05 2.97763e+02 -3.90945e+01 Constr. rmsd 3.07461e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 10602999 vol min/aver 0.331! load imb.: force 11.8% pme mesh/force 1.112 Step Time 10603000 21206.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53293e+03 2.47669e+04 1.80283e+04 1.65482e+02 3.55014e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61442e+04 -2.15826e+03 -2.59227e+05 6.00163e+02 -1.43597e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54364e+04 -8.81605e+04 3.15150e+05 2.96727e+02 1.44532e+01 Constr. rmsd 2.91914e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10603999 vol min/aver 0.322! load imb.: force 9.5% pme mesh/force 1.125 Step Time 10604000 21208.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55421e+03 2.45600e+04 1.80807e+04 1.60693e+02 3.41876e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58874e+04 -2.54955e+03 -2.58150e+05 6.33963e+02 -1.43404e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61835e+04 -8.72206e+04 3.15105e+05 3.00726e+02 -4.46586e+01 Constr. rmsd 3.09048e-06 DD step 10604999 vol min/aver 0.304 load imb.: force 9.8% pme mesh/force 1.121 Step Time 10605000 21210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62717e+03 2.44439e+04 1.80589e+04 2.16186e+02 3.38678e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58163e+04 -2.36666e+03 -2.57807e+05 5.99068e+02 -1.43025e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63076e+04 -8.67178e+04 3.15058e+05 3.01391e+02 -4.36384e+02 Constr. rmsd 3.14804e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10605999 vol min/aver 0.313! load imb.: force 10.5% pme mesh/force 1.111 Step Time 10606000 21212.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39957e+03 2.46858e+04 1.80367e+04 1.97880e+02 3.38068e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60918e+04 -1.91090e+03 -2.59498e+05 5.79856e+02 -1.44036e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49101e+04 -8.91262e+04 3.15193e+05 2.93910e+02 1.98751e+01 Constr. rmsd 3.07209e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10606999 vol min/aver 0.311! load imb.: force 8.4% pme mesh/force 1.098 Step Time 10607000 21214.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26531e+03 2.46464e+04 1.80427e+04 1.83927e+02 3.33332e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60429e+04 -1.68596e+03 -2.58948e+05 6.48147e+02 -1.43471e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56339e+04 -8.78373e+04 3.15237e+05 2.97784e+02 8.70573e+01 Constr. rmsd 3.35262e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 10607999 vol min/aver 0.302! load imb.: force 8.7% pme mesh/force 1.116 Step Time 10608000 21216.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37494e+03 2.45167e+04 1.80701e+04 1.63743e+02 3.43773e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62741e+04 -2.32788e+03 -2.58396e+05 6.09858e+02 -1.43276e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53859e+04 -8.78905e+04 3.15236e+05 2.96457e+02 4.39330e+02 Constr. rmsd 3.03841e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10608999 vol min/aver 0.318! load imb.: force 11.6% pme mesh/force 1.082 Step Time 10609000 21218.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33977e+03 2.47623e+04 1.79319e+04 1.70387e+02 3.37331e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60283e+04 -2.48643e+03 -2.58323e+05 6.20694e+02 -1.43582e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57036e+04 -8.78789e+04 3.15201e+05 2.98158e+02 -2.77257e+02 Constr. rmsd 3.04583e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10609999 vol min/aver 0.307! load imb.: force 8.2% pme mesh/force 1.107 Step Time 10610000 21220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46644e+03 2.44810e+04 1.81096e+04 1.97081e+02 3.47829e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62143e+04 -2.32984e+03 -2.58597e+05 6.08620e+02 -1.43371e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49753e+04 -8.83959e+04 3.15253e+05 2.94259e+02 -3.15529e+02 Constr. rmsd 2.90160e-06 DD step 10610999 vol min/aver 0.293 load imb.: force 11.7% pme mesh/force 1.119 Step Time 10611000 21222.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48087e+03 2.42780e+04 1.78355e+04 1.57913e+02 3.51256e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61615e+04 -1.79090e+03 -2.59579e+05 6.02590e+02 -1.44341e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49140e+04 -8.94271e+04 3.15246e+05 2.93931e+02 4.62326e+02 Constr. rmsd 3.03027e-06 DD step 10611999 vol min/aver 0.287 load imb.: force 11.8% pme mesh/force 1.090 Step Time 10612000 21224.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50710e+03 2.42484e+04 1.78522e+04 1.73921e+02 3.40180e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60398e+04 -1.93478e+03 -2.59808e+05 5.75827e+02 -1.44943e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51052e+04 -8.98380e+04 3.15409e+05 2.94955e+02 -2.16243e+02 Constr. rmsd 3.00370e-06 DD step 10612999 vol min/aver 0.304 load imb.: force 9.6% pme mesh/force 1.079 Step Time 10613000 21226.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38831e+03 2.43573e+04 1.81395e+04 2.15715e+02 3.45329e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58083e+04 -2.59021e+03 -2.58638e+05 5.86884e+02 -1.44279e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45435e+04 -8.97354e+04 3.15491e+05 2.91948e+02 2.51631e+02 Constr. rmsd 2.95358e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10613999 vol min/aver 0.307! load imb.: force 8.5% pme mesh/force 1.091 Step Time 10614000 21228.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54120e+03 2.41544e+04 1.82868e+04 1.86227e+02 3.49750e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58875e+04 -2.38416e+03 -2.59612e+05 5.67750e+02 -1.44875e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49750e+04 -8.99000e+04 3.15613e+05 2.94258e+02 -1.62251e+02 Constr. rmsd 3.01757e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10614999 vol min/aver 0.312! load imb.: force 10.9% pme mesh/force 1.108 Step Time 10615000 21230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61703e+03 2.43695e+04 1.79890e+04 1.95321e+02 3.37224e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58123e+04 -2.63607e+03 -2.58912e+05 6.26541e+02 -1.44567e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63273e+04 -8.82392e+04 3.15620e+05 3.01496e+02 -3.67859e+02 Constr. rmsd 3.12439e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10615999 vol min/aver 0.308! load imb.: force 9.1% pme mesh/force 1.123 Step Time 10616000 21232.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.13522e+03 2.40271e+04 1.79489e+04 1.99100e+02 3.42062e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60792e+04 -1.98393e+03 -2.60102e+05 6.38619e+02 -1.45637e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46542e+04 -9.09829e+04 3.15654e+05 2.92541e+02 4.75879e+02 Constr. rmsd 3.02614e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10616999 vol min/aver 0.299! load imb.: force 14.2% pme mesh/force 1.056 Step Time 10617000 21234.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59706e+03 2.42843e+04 1.80418e+04 1.75858e+02 3.52222e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60036e+04 -1.61112e+03 -2.59939e+05 6.05132e+02 -1.44320e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55628e+04 -8.87576e+04 3.15768e+05 2.97404e+02 2.70756e+02 Constr. rmsd 3.15269e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10617999 vol min/aver 0.294! load imb.: force 9.3% pme mesh/force 1.109 Step Time 10618000 21236.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50466e+03 2.43766e+04 1.80078e+04 1.66221e+02 3.42569e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59861e+04 -3.01623e+03 -2.58608e+05 6.09234e+02 -1.44548e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54694e+04 -8.90788e+04 3.15785e+05 2.96904e+02 -3.40670e+02 Constr. rmsd 2.98693e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10618999 vol min/aver 0.323! load imb.: force 10.1% pme mesh/force 1.095 Step Time 10619000 21238.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38860e+03 2.44484e+04 1.79939e+04 2.09610e+02 3.31675e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56161e+04 -2.59623e+03 -2.57665e+05 5.96733e+02 -1.43691e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49317e+04 -8.87593e+04 3.15812e+05 2.94026e+02 4.05111e+01 Constr. rmsd 3.03642e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10619999 vol min/aver 0.325! load imb.: force 10.5% pme mesh/force 1.127 Step Time 10620000 21240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54473e+03 2.43099e+04 1.80499e+04 2.19759e+02 3.42697e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60426e+04 -2.97909e+03 -2.58485e+05 5.97977e+02 -1.44272e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55202e+04 -8.87523e+04 3.15811e+05 2.97176e+02 -1.82994e+02 Constr. rmsd 2.98076e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10620999 vol min/aver 0.334! load imb.: force 8.7% pme mesh/force 1.118 Step Time 10621000 21242.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44364e+03 2.40205e+04 1.81628e+04 1.48627e+02 3.42541e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60088e+04 -2.72090e+03 -2.58401e+05 6.42639e+02 -1.44270e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53880e+04 -8.88815e+04 3.15808e+05 2.96468e+02 8.40303e+01 Constr. rmsd 2.96194e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10621999 vol min/aver 0.327! load imb.: force 9.7% pme mesh/force 1.097 Step Time 10622000 21244.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52226e+03 2.45318e+04 1.80149e+04 1.86328e+02 3.45177e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61335e+04 -2.33669e+03 -2.58842e+05 6.08822e+02 -1.43729e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51440e+04 -8.85849e+04 3.15910e+05 2.95162e+02 3.36867e+02 Constr. rmsd 2.92665e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10622999 vol min/aver 0.314! load imb.: force 8.7% pme mesh/force 1.088 Step Time 10623000 21246.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52776e+03 2.45129e+04 1.82609e+04 2.03345e+02 3.57110e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59466e+04 -2.22246e+03 -2.58880e+05 6.31530e+02 -1.43449e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58537e+04 -8.75950e+04 3.15922e+05 2.98961e+02 1.66185e+02 Constr. rmsd 2.97696e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10623999 vol min/aver 0.311! load imb.: force 11.3% pme mesh/force 1.084 Step Time 10624000 21248.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38206e+03 2.45730e+04 1.83829e+04 1.70932e+02 3.35977e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58970e+04 -2.62012e+03 -2.58619e+05 6.10382e+02 -1.43863e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56327e+04 -8.82306e+04 3.16049e+05 2.97778e+02 -8.98858e+00 Constr. rmsd 2.87712e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10624999 vol min/aver 0.307! load imb.: force 12.2% pme mesh/force 1.093 Step Time 10625000 21250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31753e+03 2.45254e+04 1.80397e+04 2.06564e+02 3.41077e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60993e+04 -1.35930e+03 -2.59908e+05 5.91128e+02 -1.44077e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56184e+04 -8.84589e+04 3.16035e+05 2.97702e+02 6.65541e+02 Constr. rmsd 3.03919e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10625999 vol min/aver 0.317! load imb.: force 9.3% pme mesh/force 1.130 Step Time 10626000 21252.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57298e+03 2.42800e+04 1.80836e+04 1.97501e+02 3.52577e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60582e+04 -2.45545e+03 -2.58728e+05 5.79514e+02 -1.43886e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56386e+04 -8.82477e+04 3.16077e+05 2.97810e+02 4.68085e+02 Constr. rmsd 2.88438e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10626999 vol min/aver 0.328! load imb.: force 10.9% pme mesh/force 1.113 Step Time 10627000 21254.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55866e+03 2.45448e+04 1.80568e+04 1.76106e+02 3.47619e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58107e+04 -1.43672e+03 -2.59779e+05 6.13017e+02 -1.43980e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56929e+04 -8.82866e+04 3.16104e+05 2.98101e+02 2.77726e+02 Constr. rmsd 3.13780e-06 DD step 10627999 vol min/aver 0.329 load imb.: force 10.2% pme mesh/force 1.111 Step Time 10628000 21256.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57567e+03 2.43510e+04 1.80079e+04 1.90489e+02 3.40370e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59987e+04 -2.76957e+03 -2.59189e+05 6.06113e+02 -1.44825e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47693e+04 -9.00555e+04 3.16333e+05 2.93157e+02 -3.69739e+01 Constr. rmsd 2.95107e-06 DD step 10628999 vol min/aver 0.326 load imb.: force 9.2% pme mesh/force 1.106 Step Time 10629000 21258.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54628e+03 2.46145e+04 1.80975e+04 1.84961e+02 3.38575e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57477e+04 -2.37477e+03 -2.58779e+05 6.32448e+02 -1.43945e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52199e+04 -8.87248e+04 3.16109e+05 2.95568e+02 -4.76992e+02 Constr. rmsd 2.89280e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10629999 vol min/aver 0.311! load imb.: force 13.4% pme mesh/force 1.070 Step Time 10630000 21260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33590e+03 2.45200e+04 1.83488e+04 2.07253e+02 3.39270e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60440e+04 -2.19686e+03 -2.58985e+05 6.18089e+02 -1.43715e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47865e+04 -8.89289e+04 3.16193e+05 2.93249e+02 -9.57894e+01 Constr. rmsd 2.83651e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10630999 vol min/aver 0.317! load imb.: force 11.3% pme mesh/force 1.084 Step Time 10631000 21262.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31448e+03 2.40211e+04 1.80615e+04 1.68763e+02 3.47202e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61537e+04 -2.26946e+03 -2.59390e+05 6.03935e+02 -1.44864e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53286e+04 -8.95355e+04 3.16223e+05 2.96151e+02 6.49696e+01 Constr. rmsd 2.83428e-06 DD step 10631999 vol min/aver 0.341 load imb.: force 9.8% pme mesh/force 1.094 Step Time 10632000 21264.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46139e+03 2.41896e+04 1.81037e+04 1.75578e+02 3.43778e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59290e+04 -1.84641e+03 -2.59718e+05 5.94697e+02 -1.44673e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46319e+04 -9.00406e+04 3.16116e+05 2.92422e+02 1.01989e+02 Constr. rmsd 3.01928e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10632999 vol min/aver 0.335! load imb.: force 10.3% pme mesh/force 1.090 Step Time 10633000 21266.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33805e+03 2.39203e+04 1.83185e+04 2.05465e+02 3.40954e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59897e+04 -1.69396e+03 -2.60139e+05 5.90826e+02 -1.45060e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47569e+04 -9.03033e+04 3.16328e+05 2.93090e+02 6.86099e+02 Constr. rmsd 2.94434e-06 DD step 10633999 vol min/aver 0.331 load imb.: force 9.4% pme mesh/force 1.115 Step Time 10634000 21268.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46263e+03 2.41730e+04 1.80022e+04 2.07266e+02 3.48825e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59053e+04 -1.85724e+03 -2.59643e+05 6.41242e+02 -1.44620e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51697e+04 -8.94504e+04 3.16288e+05 2.95300e+02 2.05456e+02 Constr. rmsd 3.06373e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10634999 vol min/aver 0.329! load imb.: force 9.4% pme mesh/force 1.121 Step Time 10635000 21270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35250e+03 2.41568e+04 1.79514e+04 1.71646e+02 3.45283e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60319e+04 -2.16618e+03 -2.59358e+05 6.22415e+02 -1.44785e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51323e+04 -8.96524e+04 3.16334e+05 2.95100e+02 -1.31429e+02 Constr. rmsd 3.06603e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 10635999 vol min/aver 0.323! load imb.: force 12.9% pme mesh/force 1.081 Step Time 10636000 21272.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60334e+03 2.40986e+04 1.81035e+04 1.86387e+02 3.45027e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58434e+04 -2.36665e+03 -2.58882e+05 5.92924e+02 -1.44371e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47796e+04 -8.95912e+04 3.16427e+05 2.93212e+02 1.43000e+02 Constr. rmsd 2.94777e-06 DD step 10636999 vol min/aver 0.342 load imb.: force 9.8% pme mesh/force 1.094 Step Time 10637000 21274.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33424e+03 2.42209e+04 1.79736e+04 1.83420e+02 3.52955e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59699e+04 -2.55987e+03 -2.58938e+05 6.88434e+02 -1.44598e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51393e+04 -8.94583e+04 3.16403e+05 2.95137e+02 8.41907e+01 Constr. rmsd 2.93092e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10637999 vol min/aver 0.334! load imb.: force 11.0% pme mesh/force 1.098 Step Time 10638000 21276.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44608e+03 2.38386e+04 1.80311e+04 1.80882e+02 3.42982e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56250e+04 -2.02799e+03 -2.59682e+05 6.27451e+02 -1.45531e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50300e+04 -9.05015e+04 3.16437e+05 2.94552e+02 -1.68473e+02 Constr. rmsd 2.97755e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10638999 vol min/aver 0.333! load imb.: force 10.1% pme mesh/force 1.114 Step Time 10639000 21278.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43312e+03 2.40145e+04 1.78678e+04 1.67947e+02 3.41228e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57402e+04 -2.08988e+03 -2.59396e+05 6.19611e+02 -1.45230e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43046e+04 -9.09254e+04 3.16527e+05 2.90669e+02 -1.37663e+02 Constr. rmsd 3.04383e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10639999 vol min/aver 0.326! load imb.: force 12.0% pme mesh/force 1.123 Step Time 10640000 21280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55018e+03 2.39913e+04 1.79776e+04 1.78523e+02 3.36324e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57016e+04 -2.51108e+03 -2.59241e+05 5.68624e+02 -1.45422e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45103e+04 -9.09113e+04 3.16626e+05 2.91770e+02 -3.28642e+02 Constr. rmsd 2.95743e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10640999 vol min/aver 0.309! load imb.: force 11.2% pme mesh/force 1.089 Step Time 10641000 21282.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36979e+03 2.39678e+04 1.79070e+04 2.16752e+02 3.44563e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60050e+04 -2.49705e+03 -2.59342e+05 5.93977e+02 -1.45333e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53584e+04 -8.99747e+04 3.16588e+05 2.96310e+02 7.71873e+01 Constr. rmsd 3.02438e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10641999 vol min/aver 0.320! load imb.: force 10.8% pme mesh/force 1.137 Step Time 10642000 21284.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48192e+03 2.40699e+04 1.79427e+04 1.78622e+02 3.51662e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59157e+04 -2.57704e+03 -2.58727e+05 6.20603e+02 -1.44578e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53276e+04 -8.92501e+04 3.16740e+05 2.96145e+02 -2.96430e+02 Constr. rmsd 3.04852e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10642999 vol min/aver 0.313! load imb.: force 11.2% pme mesh/force 1.084 Step Time 10643000 21286.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60797e+03 2.42628e+04 1.79614e+04 1.84980e+02 3.40986e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58314e+04 -2.44614e+03 -2.59797e+05 5.97464e+02 -1.45387e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54947e+04 -8.98927e+04 3.16677e+05 2.97039e+02 -1.94262e+02 Constr. rmsd 3.04141e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10643999 vol min/aver 0.313! load imb.: force 10.6% pme mesh/force 1.089 Step Time 10644000 21288.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33146e+03 2.42036e+04 1.78765e+04 2.07860e+02 3.31063e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55708e+04 -2.23986e+03 -2.59380e+05 5.86116e+02 -1.45533e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.39329e+04 -9.15997e+04 3.16812e+05 2.88680e+02 -4.57136e+01 Constr. rmsd 2.88813e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10644999 vol min/aver 0.318! load imb.: force 10.0% pme mesh/force 1.139 Step Time 10645000 21290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55673e+03 2.38114e+04 1.78988e+04 2.15429e+02 3.41406e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60099e+04 -2.99816e+03 -2.58457e+05 6.28155e+02 -1.44920e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52875e+04 -8.96330e+04 3.16745e+05 2.95931e+02 1.07456e+02 Constr. rmsd 3.03300e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10645999 vol min/aver 0.313! load imb.: force 11.0% pme mesh/force 1.070 Step Time 10646000 21292.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41874e+03 2.42871e+04 1.81379e+04 2.09831e+02 3.43527e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57937e+04 -2.62711e+03 -2.59127e+05 6.14114e+02 -1.44857e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56636e+04 -8.91938e+04 3.16802e+05 2.97943e+02 2.65031e+02 Constr. rmsd 3.13727e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10646999 vol min/aver 0.318! load imb.: force 10.9% pme mesh/force 1.081 Step Time 10647000 21294.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39640e+03 2.42528e+04 1.81111e+04 1.98544e+02 3.36646e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55399e+04 -2.13751e+03 -2.59901e+05 6.05074e+02 -1.45568e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56701e+04 -8.98984e+04 3.16854e+05 2.97978e+02 1.79021e+02 Constr. rmsd 3.03948e-06 DD step 10647999 vol min/aver 0.295 load imb.: force 9.1% pme mesh/force 1.066 Step Time 10648000 21296.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35721e+03 2.46368e+04 1.80475e+04 1.98853e+02 3.38211e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55258e+04 -2.11439e+03 -2.58967e+05 6.16500e+02 -1.44317e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50845e+04 -8.92326e+04 3.16951e+05 2.94844e+02 6.40952e+02 Constr. rmsd 3.01465e-06 DD step 10648999 vol min/aver 0.302 load imb.: force 8.2% pme mesh/force 1.113 Step Time 10649000 21298.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55338e+03 2.43075e+04 1.78283e+04 1.88246e+02 3.44279e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58270e+04 -2.02357e+03 -2.58725e+05 6.15948e+02 -1.43986e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59691e+04 -8.80165e+04 3.16856e+05 2.99579e+02 9.52853e+01 Constr. rmsd 2.97888e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10649999 vol min/aver 0.309! load imb.: force 9.4% pme mesh/force 1.094 Step Time 10650000 21300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68544e+03 2.41124e+04 1.78996e+04 2.12374e+02 3.36223e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57148e+04 -2.31926e+03 -2.58233e+05 5.91911e+02 -1.43973e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55634e+04 -8.84100e+04 3.16895e+05 2.97407e+02 -1.65606e+02 Constr. rmsd 2.83459e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10650999 vol min/aver 0.306! load imb.: force 11.9% pme mesh/force 1.047 Step Time 10651000 21302.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37905e+03 2.43018e+04 1.78300e+04 1.66380e+02 3.40587e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57362e+04 -2.16104e+03 -2.59570e+05 6.22005e+02 -1.45290e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50605e+04 -9.02297e+04 3.17100e+05 2.94716e+02 -6.08963e+00 Constr. rmsd 2.90369e-06 DD step 10651999 vol min/aver 0.289 load imb.: force 9.7% pme mesh/force 1.090 Step Time 10652000 21304.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49401e+03 2.39397e+04 1.79122e+04 2.01672e+02 3.42461e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59061e+04 -3.06003e+03 -2.57946e+05 6.05116e+02 -1.44522e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51820e+04 -8.93405e+04 3.17080e+05 2.95366e+02 1.16097e+02 Constr. rmsd 3.04758e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10652999 vol min/aver 0.275! load imb.: force 9.5% pme mesh/force 1.119 Step Time 10653000 21306.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64276e+03 2.43164e+04 1.78393e+04 1.61081e+02 3.38306e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59377e+04 -2.10705e+03 -2.59220e+05 6.12605e+02 -1.44434e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53344e+04 -8.90999e+04 3.17125e+05 2.96182e+02 9.48949e+01 Constr. rmsd 2.96815e-06 DD step 10653999 vol min/aver 0.279 load imb.: force 11.8% pme mesh/force 1.080 Step Time 10654000 21308.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55103e+03 2.44632e+04 1.81343e+04 2.28622e+02 3.40291e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58422e+04 -2.99523e+03 -2.58845e+05 5.94158e+02 -1.44624e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52889e+04 -8.93346e+04 3.17175e+05 2.95938e+02 -4.39070e+02 Constr. rmsd 2.90966e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10654999 vol min/aver 0.287! load imb.: force 7.7% pme mesh/force 1.104 Step Time 10655000 21310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52089e+03 2.46520e+04 1.78548e+04 1.72032e+02 3.43542e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59553e+04 -2.20231e+03 -2.58759e+05 6.23225e+02 -1.43748e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56821e+04 -8.80660e+04 3.17166e+05 2.98043e+02 3.55546e+02 Constr. rmsd 3.01694e-06 DD step 10655999 vol min/aver 0.331 load imb.: force 10.2% pme mesh/force 1.074 Step Time 10656000 21312.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63364e+03 2.43963e+04 1.77023e+04 1.58213e+02 3.28603e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59003e+04 -1.93170e+03 -2.59445e+05 6.25891e+02 -1.44674e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53159e+04 -8.93586e+04 3.17282e+05 2.96082e+02 1.35524e+02 Constr. rmsd 2.93059e-06 DD step 10656999 vol min/aver 0.331 load imb.: force 10.8% pme mesh/force 1.081 Step Time 10657000 21314.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36402e+03 2.40364e+04 1.79891e+04 1.79838e+02 3.37280e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59448e+04 -2.41303e+03 -2.59087e+05 6.28924e+02 -1.44984e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52823e+04 -8.97018e+04 3.17240e+05 2.95903e+02 1.78055e+02 Constr. rmsd 2.94236e-06 DD step 10657999 vol min/aver 0.342 load imb.: force 12.7% pme mesh/force 1.061 Step Time 10658000 21316.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38921e+03 2.44042e+04 1.78717e+04 1.84314e+02 3.47210e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59034e+04 -2.23148e+03 -2.59838e+05 6.33284e+02 -1.45211e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43050e+04 -9.09059e+04 3.17319e+05 2.90672e+02 -2.48628e+02 Constr. rmsd 2.85622e-06 DD step 10658999 vol min/aver 0.335 load imb.: force 10.4% pme mesh/force 1.085 Step Time 10659000 21318.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43984e+03 2.41768e+04 1.79376e+04 1.61699e+02 3.55739e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57677e+04 -2.09425e+03 -2.59540e+05 6.18074e+02 -1.44976e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55839e+04 -8.93916e+04 3.17286e+05 2.97517e+02 1.38601e+02 Constr. rmsd 3.05880e-06 DD step 10659999 vol min/aver 0.321 load imb.: force 8.6% pme mesh/force 1.104 Step Time 10660000 21320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36723e+03 2.44067e+04 1.79985e+04 1.75549e+02 3.43639e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55246e+04 -2.42926e+03 -2.58022e+05 5.81781e+02 -1.43961e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53957e+04 -8.85649e+04 3.17185e+05 2.96510e+02 -4.96199e+00 Constr. rmsd 3.05843e-06 DD step 10660999 vol min/aver 0.321 load imb.: force 10.8% pme mesh/force 1.084 Step Time 10661000 21322.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49273e+03 2.41343e+04 1.79427e+04 2.08429e+02 3.38734e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56684e+04 -2.59726e+03 -2.58996e+05 6.32808e+02 -1.45126e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55202e+04 -8.96060e+04 3.17254e+05 2.97176e+02 -2.33682e+02 Constr. rmsd 2.88861e-06 DD step 10661999 vol min/aver 0.307 load imb.: force 14.1% pme mesh/force 1.079 Step Time 10662000 21324.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53109e+03 2.43680e+04 1.82105e+04 1.72018e+02 3.52520e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58170e+04 -2.75087e+03 -2.58871e+05 5.89859e+02 -1.44408e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52402e+04 -8.91676e+04 3.17290e+05 2.95677e+02 -1.27409e+02 Constr. rmsd 2.86483e-06 DD step 10662999 vol min/aver 0.306 load imb.: force 10.0% pme mesh/force 1.092 Step Time 10663000 21326.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70227e+03 2.41332e+04 1.78935e+04 1.87803e+02 3.47042e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59509e+04 -2.34083e+03 -2.58233e+05 6.08785e+02 -1.43627e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57560e+04 -8.78713e+04 3.17256e+05 2.98438e+02 3.88942e+01 Constr. rmsd 3.09100e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10663999 vol min/aver 0.304! load imb.: force 9.7% pme mesh/force 1.100 Step Time 10664000 21328.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55332e+03 2.46267e+04 1.78627e+04 2.41301e+02 3.37867e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55605e+04 -2.59343e+03 -2.57462e+05 6.27969e+02 -1.43204e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54102e+04 -8.77938e+04 3.17430e+05 2.96587e+02 2.56898e+01 Constr. rmsd 3.06934e-06 DD step 10664999 vol min/aver 0.295 load imb.: force 10.7% pme mesh/force 1.068 Step Time 10665000 21330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31741e+03 2.45610e+04 1.78555e+04 1.71876e+02 3.50316e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58675e+04 -1.87203e+03 -2.59022e+05 6.04185e+02 -1.44013e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47480e+04 -8.92654e+04 3.17511e+05 2.93043e+02 7.93010e+02 Constr. rmsd 2.96764e-06 DD step 10665999 vol min/aver 0.293 load imb.: force 14.3% pme mesh/force 1.066 Step Time 10666000 21332.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38447e+03 2.38278e+04 1.81007e+04 2.01127e+02 3.45764e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56329e+04 -2.50529e+03 -2.59037e+05 6.04948e+02 -1.45333e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50557e+04 -9.02770e+04 3.17613e+05 2.94689e+02 9.68264e+01 Constr. rmsd 2.92498e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10666999 vol min/aver 0.304! load imb.: force 13.7% pme mesh/force 1.078 Step Time 10667000 21334.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48663e+03 2.42759e+04 1.79364e+04 2.23482e+02 3.53752e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57921e+04 -1.91564e+03 -2.59385e+05 5.82627e+02 -1.44466e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45413e+04 -8.99244e+04 3.17596e+05 2.91937e+02 2.30839e+02 Constr. rmsd 2.97227e-06 DD step 10667999 vol min/aver 0.298 load imb.: force 9.2% pme mesh/force 1.097 Step Time 10668000 21336.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42682e+03 2.39482e+04 1.80386e+04 2.05506e+02 3.55216e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59370e+04 -2.02328e+03 -2.58667e+05 6.16779e+02 -1.43965e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51567e+04 -8.88086e+04 3.17637e+05 2.95230e+02 3.94564e+02 Constr. rmsd 2.98407e-06 DD step 10668999 vol min/aver 0.305 load imb.: force 8.9% pme mesh/force 1.135 Step Time 10669000 21338.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28838e+03 2.37781e+04 1.78594e+04 1.75071e+02 3.45451e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57276e+04 -2.66095e+03 -2.58988e+05 6.22543e+02 -1.45744e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51825e+04 -9.05611e+04 3.17723e+05 2.95368e+02 -1.67031e+02 Constr. rmsd 2.82434e-06 DD step 10669999 vol min/aver 0.313 load imb.: force 11.2% pme mesh/force 1.118 Step Time 10670000 21340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49282e+03 2.44110e+04 1.80208e+04 2.08950e+02 3.40129e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57219e+04 -2.22721e+03 -2.58986e+05 6.29110e+02 -1.44328e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57415e+04 -8.85861e+04 3.17671e+05 2.98360e+02 2.24781e+02 Constr. rmsd 3.00707e-06 DD step 10670999 vol min/aver 0.300 load imb.: force 11.0% pme mesh/force 1.096 Step Time 10671000 21342.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56331e+03 2.44236e+04 1.80607e+04 1.88326e+02 3.41400e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57123e+04 -1.66808e+03 -2.59310e+05 6.27462e+02 -1.43989e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58781e+04 -8.81106e+04 3.17626e+05 2.99092e+02 1.23510e+02 Constr. rmsd 2.95797e-06 DD step 10671999 vol min/aver 0.295 load imb.: force 8.7% pme mesh/force 1.091 Step Time 10672000 21344.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45640e+03 2.47042e+04 1.81592e+04 1.62881e+02 3.45491e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56716e+04 -2.42429e+03 -2.57996e+05 6.06020e+02 -1.43206e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54767e+04 -8.77289e+04 3.17717e+05 2.96943e+02 2.58998e+02 Constr. rmsd 3.03282e-06 DD step 10672999 vol min/aver 0.287 load imb.: force 9.2% pme mesh/force 1.116 Step Time 10673000 21346.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67080e+03 2.43175e+04 1.81071e+04 1.66817e+02 3.52765e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56611e+04 -1.98990e+03 -2.58675e+05 6.02440e+02 -1.43611e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57083e+04 -8.79029e+04 3.17536e+05 2.98183e+02 -1.05841e+02 Constr. rmsd 2.95386e-06 DD step 10673999 vol min/aver 0.318 load imb.: force 9.4% pme mesh/force 1.152 Step Time 10674000 21348.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57656e+03 2.43115e+04 1.80995e+04 1.88607e+02 3.45482e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57325e+04 -2.55711e+03 -2.58062e+05 6.18821e+02 -1.43636e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54898e+04 -8.81465e+04 3.17661e+05 2.97013e+02 -2.86597e+01 Constr. rmsd 3.00827e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10674999 vol min/aver 0.319! load imb.: force 10.8% pme mesh/force 1.119 Step Time 10675000 21350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63914e+03 2.47467e+04 1.80260e+04 1.82277e+02 3.37781e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57677e+04 -2.28377e+03 -2.57735e+05 6.16795e+02 -1.42663e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54370e+04 -8.72256e+04 3.17560e+05 2.96731e+02 -2.31181e+02 Constr. rmsd 2.93702e-06 DD step 10675999 vol min/aver 0.308 load imb.: force 13.1% pme mesh/force 1.150 Step Time 10676000 21352.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46224e+03 2.41161e+04 1.80371e+04 1.58153e+02 3.48254e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58776e+04 -1.95978e+03 -2.59345e+05 6.26710e+02 -1.44544e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58958e+04 -8.86482e+04 3.17782e+05 2.99187e+02 -1.13113e+02 Constr. rmsd 2.96813e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10676999 vol min/aver 0.310! load imb.: force 12.1% pme mesh/force 1.080 Step Time 10677000 21354.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67875e+03 2.42850e+04 1.78812e+04 2.12150e+02 3.43058e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56512e+04 -2.04133e+03 -2.58544e+05 6.12264e+02 -1.43834e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54246e+04 -8.84091e+04 3.17927e+05 2.96664e+02 -3.51626e+01 Constr. rmsd 3.00945e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10677999 vol min/aver 0.322! load imb.: force 10.5% pme mesh/force 1.074 Step Time 10678000 21356.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22700e+03 2.44618e+04 1.79432e+04 1.81272e+02 3.39819e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55456e+04 -1.98554e+03 -2.58895e+05 6.22749e+02 -1.44501e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53361e+04 -8.91645e+04 3.17903e+05 2.96190e+02 3.40686e+02 Constr. rmsd 2.91338e-06 DD step 10678999 vol min/aver 0.314 load imb.: force 14.7% pme mesh/force 1.127 Step Time 10679000 21358.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45250e+03 2.44016e+04 1.79824e+04 1.96318e+02 3.51082e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54617e+04 -2.22068e+03 -2.59197e+05 6.25319e+02 -1.44787e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49177e+04 -8.98692e+04 3.18117e+05 2.93951e+02 3.19413e+01 Constr. rmsd 2.95597e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10679999 vol min/aver 0.314! load imb.: force 13.9% pme mesh/force 1.112 Step Time 10680000 21360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47371e+03 2.43644e+04 1.80839e+04 2.13963e+02 3.37683e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55398e+04 -3.19828e+03 -2.57670e+05 5.97009e+02 -1.44219e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54326e+04 -8.87862e+04 3.18084e+05 2.96707e+02 9.40089e+01 Constr. rmsd 3.06941e-06 DD step 10680999 vol min/aver 0.312 load imb.: force 9.9% pme mesh/force 1.091 Step Time 10681000 21362.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46943e+03 2.40999e+04 1.80716e+04 1.74860e+02 3.43563e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54826e+04 -1.93286e+03 -2.59061e+05 6.07598e+02 -1.44652e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52362e+04 -8.94160e+04 3.18133e+05 2.95656e+02 2.43956e+02 Constr. rmsd 2.92695e-06 DD step 10681999 vol min/aver 0.305 load imb.: force 9.8% pme mesh/force 1.107 Step Time 10682000 21364.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56287e+03 2.40308e+04 1.79704e+04 2.18284e+02 3.44063e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55784e+04 -2.69499e+03 -2.59004e+05 6.06580e+02 -1.45291e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49551e+04 -9.03362e+04 3.18144e+05 2.94151e+02 -5.13093e+02 Constr. rmsd 2.94560e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10682999 vol min/aver 0.284! load imb.: force 11.4% pme mesh/force 1.087 Step Time 10683000 21366.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43925e+03 2.42206e+04 1.81262e+04 2.11865e+02 3.40410e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56975e+04 -2.72522e+03 -2.58910e+05 6.01082e+02 -1.44935e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55949e+04 -8.93399e+04 3.18278e+05 2.97576e+02 -3.46103e+02 Constr. rmsd 2.99268e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10683999 vol min/aver 0.293! load imb.: force 10.0% pme mesh/force 1.080 Step Time 10684000 21368.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59096e+03 2.41743e+04 1.80737e+04 2.06459e+02 3.39144e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56061e+04 -2.51753e+03 -2.58840e+05 6.27260e+02 -1.44687e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56953e+04 -8.89921e+04 3.18332e+05 2.98113e+02 8.81510e+01 Constr. rmsd 2.96198e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10684999 vol min/aver 0.294! load imb.: force 10.7% pme mesh/force 1.102 Step Time 10685000 21370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39869e+03 2.40971e+04 1.79965e+04 1.66060e+02 3.47458e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57754e+04 -2.44860e+03 -2.59270e+05 6.08338e+02 -1.45201e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53106e+04 -8.98909e+04 3.18275e+05 2.96054e+02 4.44965e+02 Constr. rmsd 2.89092e-06 DD step 10685999 vol min/aver 0.311 load imb.: force 7.9% pme mesh/force 1.115 Step Time 10686000 21372.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45902e+03 2.41583e+04 1.80293e+04 2.23116e+02 3.37143e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56362e+04 -2.38876e+03 -2.58936e+05 6.12953e+02 -1.44834e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42315e+04 -9.06029e+04 3.18397e+05 2.90278e+02 -1.83545e+02 Constr. rmsd 2.97774e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10686999 vol min/aver 0.309! load imb.: force 14.1% pme mesh/force 1.085 Step Time 10687000 21374.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35321e+03 2.38667e+04 1.80809e+04 1.70588e+02 3.43879e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58682e+04 -2.00377e+03 -2.60186e+05 5.96972e+02 -1.45815e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47183e+04 -9.10964e+04 3.18449e+05 2.92884e+02 2.77461e+02 Constr. rmsd 2.88168e-06 DD step 10687999 vol min/aver 0.308 load imb.: force 10.9% pme mesh/force 1.132 Step Time 10688000 21376.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62488e+03 2.38813e+04 1.79713e+04 1.49859e+02 3.34106e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58215e+04 -2.20728e+03 -2.59236e+05 6.45969e+02 -1.45007e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51123e+04 -8.98948e+04 3.18485e+05 2.94993e+02 -2.71103e+02 Constr. rmsd 3.02858e-06 DD step 10688999 vol min/aver 0.308 load imb.: force 10.7% pme mesh/force 1.109 Step Time 10689000 21378.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49054e+03 2.43072e+04 1.80538e+04 1.94550e+02 3.37139e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57238e+04 -2.69469e+03 -2.58973e+05 6.13382e+02 -1.44913e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47699e+04 -9.01433e+04 3.18470e+05 2.93160e+02 -3.12940e+02 Constr. rmsd 2.85321e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10689999 vol min/aver 0.287! load imb.: force 10.8% pme mesh/force 1.061 Step Time 10690000 21380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34184e+03 2.39245e+04 1.79672e+04 1.88934e+02 3.48860e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60104e+04 -2.23573e+03 -2.59395e+05 6.30232e+02 -1.45079e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47468e+04 -9.03325e+04 3.18454e+05 2.93036e+02 -6.55849e+01 Constr. rmsd 2.85100e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10690999 vol min/aver 0.285! load imb.: force 12.7% pme mesh/force 1.077 Step Time 10691000 21382.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35578e+03 2.40248e+04 1.78871e+04 1.82789e+02 3.38282e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57937e+04 -2.43219e+03 -2.59321e+05 6.43549e+02 -1.45482e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54068e+04 -9.00755e+04 3.18420e+05 2.96569e+02 -9.45042e+01 Constr. rmsd 3.03346e-06 DD step 10691999 vol min/aver 0.297 load imb.: force 11.3% pme mesh/force 1.107 Step Time 10692000 21384.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61445e+03 2.40775e+04 1.79445e+04 1.85833e+02 3.36334e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58818e+04 -2.73079e+03 -2.59011e+05 6.28698e+02 -1.45046e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43376e+04 -9.07080e+04 3.18581e+05 2.90846e+02 -6.81613e+02 Constr. rmsd 2.84103e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10692999 vol min/aver 0.291! load imb.: force 14.2% pme mesh/force 1.044 Step Time 10693000 21386.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28110e+03 2.38625e+04 1.79658e+04 1.87516e+02 3.45673e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57457e+04 -2.26949e+03 -2.59497e+05 5.99418e+02 -1.45667e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43514e+04 -9.13160e+04 3.18778e+05 2.90920e+02 4.01469e+02 Constr. rmsd 2.93284e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10693999 vol min/aver 0.283! load imb.: force 10.3% pme mesh/force 1.098 Step Time 10694000 21388.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59804e+03 2.40292e+04 1.78201e+04 1.94853e+02 3.45382e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59163e+04 -2.18298e+03 -2.59416e+05 6.18404e+02 -1.44968e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45517e+04 -9.04165e+04 3.18840e+05 2.91992e+02 3.22086e+02 Constr. rmsd 2.91707e-06 DD step 10694999 vol min/aver 0.275 load imb.: force 14.2% pme mesh/force 1.119 Step Time 10695000 21390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43801e+03 2.42227e+04 1.79106e+04 1.94200e+02 3.38337e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54188e+04 -1.27150e+03 -2.59834e+05 6.03088e+02 -1.44935e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46226e+04 -9.03125e+04 3.18806e+05 2.92371e+02 3.19574e+02 Constr. rmsd 2.93392e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10695999 vol min/aver 0.268! load imb.: force 9.1% pme mesh/force 1.085 Step Time 10696000 21392.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48794e+03 2.42219e+04 1.78397e+04 1.61454e+02 3.40545e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59423e+04 -2.89371e+03 -2.58862e+05 5.83792e+02 -1.45113e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51129e+04 -9.00000e+04 3.18853e+05 2.94996e+02 -2.62526e+02 Constr. rmsd 2.98223e-06 DD step 10696999 vol min/aver 0.267 load imb.: force 9.7% pme mesh/force 1.091 Step Time 10697000 21394.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27319e+03 2.36685e+04 1.79270e+04 2.21669e+02 3.45461e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60414e+04 -2.42378e+03 -2.59526e+05 6.35241e+02 -1.45729e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49709e+04 -9.07578e+04 3.18838e+05 2.94236e+02 1.01248e+02 Constr. rmsd 2.96791e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10697999 vol min/aver 0.245! load imb.: force 9.5% pme mesh/force 1.077 Step Time 10698000 21396.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53444e+03 2.41252e+04 1.79465e+04 1.93793e+02 3.42807e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57275e+04 -2.19915e+03 -2.59310e+05 5.99178e+02 -1.44955e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57838e+04 -8.91707e+04 3.18847e+05 2.98587e+02 3.61027e+02 Constr. rmsd 3.10052e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10698999 vol min/aver 0.253! load imb.: force 10.7% pme mesh/force 1.101 Step Time 10699000 21398.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70095e+03 2.45180e+04 1.76894e+04 2.11323e+02 3.25347e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59751e+04 -2.20426e+03 -2.58918e+05 6.28227e+02 -1.44145e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56076e+04 -8.85377e+04 3.18925e+05 2.97644e+02 -3.83127e+02 Constr. rmsd 3.18361e-06 DD step 10699999 vol min/aver 0.261 load imb.: force 13.4% pme mesh/force 1.065 Step Time 10700000 21400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33253e+03 2.44133e+04 1.78729e+04 1.73351e+02 3.47333e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60177e+04 -1.95276e+03 -2.59427e+05 6.27395e+02 -1.44469e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55168e+04 -8.89522e+04 3.19125e+05 2.97158e+02 3.90380e+02 Constr. rmsd 3.00464e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10700999 vol min/aver 0.276! load imb.: force 12.5% pme mesh/force 1.052 Step Time 10701000 21402.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.78284e+03 2.44130e+04 1.79358e+04 1.92689e+02 3.39811e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59387e+04 -2.18303e+03 -2.59536e+05 6.69765e+02 -1.44388e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58194e+04 -8.85687e+04 3.19078e+05 2.98778e+02 -2.54037e+02 Constr. rmsd 2.98465e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10701999 vol min/aver 0.291! load imb.: force 13.8% pme mesh/force 1.137 Step Time 10702000 21404.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53378e+03 2.44987e+04 1.78839e+04 2.11911e+02 3.34592e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57802e+04 -2.73404e+03 -2.58986e+05 5.88716e+02 -1.44877e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54097e+04 -8.94676e+04 3.19059e+05 2.96585e+02 -7.74074e+01 Constr. rmsd 2.93354e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10702999 vol min/aver 0.294! load imb.: force 12.1% pme mesh/force 1.075 Step Time 10703000 21406.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42981e+03 2.39622e+04 1.77964e+04 1.95898e+02 3.56855e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60473e+04 -2.93953e+03 -2.58652e+05 6.09681e+02 -1.44982e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57678e+04 -8.92140e+04 3.19120e+05 2.98501e+02 2.07775e+02 Constr. rmsd 3.26013e-06 DD step 10703999 vol min/aver 0.303 load imb.: force 11.5% pme mesh/force 1.099 Step Time 10704000 21408.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36522e+03 2.43377e+04 1.79566e+04 1.74831e+02 3.48855e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58292e+04 -2.25470e+03 -2.59137e+05 6.50637e+02 -1.44589e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47123e+04 -8.98771e+04 3.19065e+05 2.92852e+02 1.75296e+02 Constr. rmsd 2.85498e-06 DD step 10704999 vol min/aver 0.326 load imb.: force 13.3% pme mesh/force 1.085 Step Time 10705000 21410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54377e+03 2.44272e+04 1.78100e+04 1.64555e+02 3.37073e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61284e+04 -2.50900e+03 -2.59174e+05 6.59200e+02 -1.44579e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49168e+04 -8.96624e+04 3.19065e+05 2.93946e+02 -1.09262e+02 Constr. rmsd 3.04039e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10705999 vol min/aver 0.296! load imb.: force 11.2% pme mesh/force 1.079 Step Time 10706000 21412.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62973e+03 2.42547e+04 1.79095e+04 1.66198e+02 3.45963e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60916e+04 -1.41132e+03 -2.59786e+05 5.86329e+02 -1.44099e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56746e+04 -8.84248e+04 3.19166e+05 2.98002e+02 2.87208e+02 Constr. rmsd 3.05828e-06 DD step 10706999 vol min/aver 0.309 load imb.: force 10.8% pme mesh/force 1.073 Step Time 10707000 21414.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43534e+03 2.41608e+04 1.78172e+04 1.62147e+02 3.38439e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59802e+04 -2.20655e+03 -2.59071e+05 6.10970e+02 -1.44727e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52269e+04 -8.94997e+04 3.19193e+05 2.95606e+02 2.05692e+02 Constr. rmsd 3.00464e-06 DD step 10707999 vol min/aver 0.319 load imb.: force 9.5% pme mesh/force 1.074 Step Time 10708000 21416.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37715e+03 2.46967e+04 1.78903e+04 2.24709e+02 3.35769e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57753e+04 -2.48892e+03 -2.59359e+05 6.12716e+02 -1.44913e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51710e+04 -8.97419e+04 3.19408e+05 2.95307e+02 2.39208e+02 Constr. rmsd 3.05803e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10708999 vol min/aver 0.336! load imb.: force 10.7% pme mesh/force 1.096 Step Time 10709000 21418.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34461e+03 2.41790e+04 1.78895e+04 1.91338e+02 3.42410e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55047e+04 -2.07210e+03 -2.59234e+05 6.07669e+02 -1.45165e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53400e+04 -8.98247e+04 3.19293e+05 2.96212e+02 1.83380e+02 Constr. rmsd 2.98934e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10709999 vol min/aver 0.323! load imb.: force 11.4% pme mesh/force 1.049 Step Time 10710000 21420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48445e+03 2.47442e+04 1.76275e+04 2.10628e+02 3.37707e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58858e+04 -2.33178e+03 -2.59102e+05 5.78509e+02 -1.44525e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57623e+04 -8.87632e+04 3.19421e+05 2.98472e+02 -1.39102e+02 Constr. rmsd 3.00917e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10710999 vol min/aver 0.333! load imb.: force 12.1% pme mesh/force 1.070 Step Time 10711000 21422.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58940e+03 2.44598e+04 1.78556e+04 1.60764e+02 3.38359e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58298e+04 -2.44065e+03 -2.59141e+05 6.12744e+02 -1.44690e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60011e+04 -8.86890e+04 3.19430e+05 2.99750e+02 -3.04135e+02 Constr. rmsd 3.10204e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10711999 vol min/aver 0.326! load imb.: force 11.1% pme mesh/force 1.115 Step Time 10712000 21424.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60430e+03 2.45885e+04 1.78217e+04 1.52989e+02 3.43390e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58889e+04 -2.10266e+03 -2.58514e+05 6.04933e+02 -1.43522e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57705e+04 -8.77510e+04 3.19334e+05 2.98516e+02 4.87752e+02 Constr. rmsd 3.10251e-06 DD step 10712999 vol min/aver 0.349 load imb.: force 9.8% pme mesh/force 1.134 Step Time 10713000 21426.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68978e+03 2.43211e+04 1.78496e+04 1.66357e+02 3.39027e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58953e+04 -1.74503e+03 -2.59562e+05 6.37104e+02 -1.44358e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55542e+04 -8.88037e+04 3.19465e+05 2.97358e+02 2.30473e+02 Constr. rmsd 3.02493e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10713999 vol min/aver 0.351! load imb.: force 10.8% pme mesh/force 1.090 Step Time 10714000 21428.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62016e+03 2.43926e+04 1.77264e+04 2.07057e+02 3.33826e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56432e+04 -2.62346e+03 -2.59163e+05 6.00625e+02 -1.45258e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52148e+04 -9.00429e+04 3.19548e+05 2.95541e+02 1.02202e+02 Constr. rmsd 3.05918e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10714999 vol min/aver 0.350! load imb.: force 10.2% pme mesh/force 1.089 Step Time 10715000 21430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47020e+03 2.42746e+04 1.78291e+04 1.57451e+02 3.33774e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60311e+04 -2.62142e+03 -2.59227e+05 5.89779e+02 -1.45158e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47946e+04 -9.03638e+04 3.19629e+05 2.93292e+02 -1.48771e+02 Constr. rmsd 2.98193e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 10715999 vol min/aver 0.327! load imb.: force 10.2% pme mesh/force 1.090 Step Time 10716000 21432.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48455e+03 2.40778e+04 1.77727e+04 1.97125e+02 3.35000e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59031e+04 -2.24259e+03 -2.59734e+05 6.02397e+02 -1.45589e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44826e+04 -9.11066e+04 3.19618e+05 2.91622e+02 -6.13082e+01 Constr. rmsd 2.94488e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10716999 vol min/aver 0.314! load imb.: force 11.7% pme mesh/force 1.096 Step Time 10717000 21434.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48880e+03 2.46013e+04 1.80297e+04 2.18764e+02 3.34841e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57628e+04 -1.71909e+03 -2.60634e+05 5.84409e+02 -1.45319e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48040e+04 -9.05152e+04 3.19818e+05 2.93343e+02 -2.16978e+02 Constr. rmsd 3.00848e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10717999 vol min/aver 0.324! load imb.: force 9.5% pme mesh/force 1.120 Step Time 10718000 21436.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45262e+03 2.40742e+04 1.79431e+04 1.73591e+02 3.47550e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60753e+04 -2.27225e+03 -2.59910e+05 6.09607e+02 -1.45379e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53673e+04 -9.00112e+04 3.19703e+05 2.96358e+02 6.30408e+01 Constr. rmsd 3.09972e-06 DD step 10718999 vol min/aver 0.320 load imb.: force 10.2% pme mesh/force 1.087 Step Time 10719000 21438.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50554e+03 2.40542e+04 1.79171e+04 1.95201e+02 3.53066e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63588e+04 -2.50007e+03 -2.60120e+05 5.97276e+02 -1.45462e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49874e+04 -9.04742e+04 3.19893e+05 2.94324e+02 -7.06281e+01 Constr. rmsd 3.07124e-06 DD step 10719999 vol min/aver 0.318 load imb.: force 13.0% pme mesh/force 1.101 Step Time 10720000 21440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54229e+03 2.43228e+04 1.79661e+04 2.06512e+02 3.45584e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58127e+04 -1.77642e+03 -2.60686e+05 6.03049e+02 -1.45553e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47529e+04 -9.07999e+04 3.19830e+05 2.93069e+02 -8.56395e+00 Constr. rmsd 2.98523e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10720999 vol min/aver 0.291! load imb.: force 11.1% pme mesh/force 1.103 Step Time 10721000 21442.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38845e+03 2.44899e+04 1.78032e+04 1.49750e+02 3.30152e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58562e+04 -2.82890e+03 -2.58850e+05 6.04531e+02 -1.45085e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51136e+04 -8.99716e+04 3.19932e+05 2.95000e+02 6.66729e+01 Constr. rmsd 2.94876e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10721999 vol min/aver 0.294! load imb.: force 10.5% pme mesh/force 1.112 Step Time 10722000 21444.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58383e+03 2.40356e+04 1.81500e+04 1.96784e+02 3.47675e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58604e+04 -1.93322e+03 -2.59446e+05 6.05338e+02 -1.44471e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51408e+04 -8.93298e+04 3.19855e+05 2.95145e+02 1.89972e+01 Constr. rmsd 2.90381e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10722999 vol min/aver 0.298! load imb.: force 9.6% pme mesh/force 1.121 Step Time 10723000 21446.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41430e+03 2.44250e+04 1.77194e+04 1.93973e+02 3.42888e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60483e+04 -2.75611e+03 -2.58573e+05 6.34424e+02 -1.44465e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54799e+04 -8.89850e+04 3.19851e+05 2.96960e+02 7.04533e+01 Constr. rmsd 3.10720e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10723999 vol min/aver 0.309! load imb.: force 9.2% pme mesh/force 1.131 Step Time 10724000 21448.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57901e+03 2.44039e+04 1.79334e+04 1.85188e+02 3.29207e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61298e+04 -2.46258e+03 -2.59205e+05 6.20599e+02 -1.44524e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54016e+04 -8.91224e+04 3.19852e+05 2.96541e+02 9.10759e+01 Constr. rmsd 3.11090e-06 DD step 10724999 vol min/aver 0.318 load imb.: force 9.2% pme mesh/force 1.154 Step Time 10725000 21450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49882e+03 2.43058e+04 1.79165e+04 2.21273e+02 3.27557e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60676e+04 -1.88835e+03 -2.59234e+05 6.23850e+02 -1.44213e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56873e+04 -8.85258e+04 3.19940e+05 2.98071e+02 -1.56470e+02 Constr. rmsd 3.08188e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10725999 vol min/aver 0.319! load imb.: force 8.7% pme mesh/force 1.118 Step Time 10726000 21452.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36020e+03 2.45396e+04 1.79690e+04 1.91972e+02 3.45488e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60789e+04 -2.54303e+03 -2.58582e+05 6.41643e+02 -1.43889e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56767e+04 -8.82121e+04 3.19867e+05 2.98013e+02 1.96232e+02 Constr. rmsd 3.11998e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10726999 vol min/aver 0.291! load imb.: force 9.4% pme mesh/force 1.081 Step Time 10727000 21454.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43179e+03 2.42092e+04 1.80267e+04 1.73772e+02 3.42137e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60162e+04 -1.80128e+03 -2.59496e+05 6.28508e+02 -1.44389e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52624e+04 -8.91269e+04 3.19886e+05 2.95796e+02 3.04309e+02 Constr. rmsd 2.95186e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10727999 vol min/aver 0.292! load imb.: force 9.5% pme mesh/force 1.072 Step Time 10728000 21456.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41811e+03 2.48978e+04 1.79316e+04 2.04572e+02 3.38113e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60384e+04 -2.27754e+03 -2.58678e+05 6.60695e+02 -1.43423e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52850e+04 -8.81383e+04 3.19987e+05 2.95917e+02 2.44126e+01 Constr. rmsd 2.94463e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10728999 vol min/aver 0.307! load imb.: force 11.0% pme mesh/force 1.061 Step Time 10729000 21458.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58712e+03 2.42190e+04 1.81071e+04 2.05169e+02 3.42582e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61981e+04 -2.46069e+03 -2.58600e+05 6.14227e+02 -1.43705e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55795e+04 -8.81251e+04 3.19924e+05 2.97494e+02 -7.02604e+01 Constr. rmsd 3.07133e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 10729999 vol min/aver 0.302! load imb.: force 12.9% pme mesh/force 1.054 Step Time 10730000 21460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42374e+03 2.44853e+04 1.78459e+04 1.86247e+02 3.39253e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61674e+04 -2.55845e+03 -2.58984e+05 6.16743e+02 -1.44425e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56304e+04 -8.87942e+04 3.20090e+05 2.97766e+02 -1.74049e+02 Constr. rmsd 3.04081e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 10730999 vol min/aver 0.330! load imb.: force 8.6% pme mesh/force 1.090 Step Time 10731000 21462.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29971e+03 2.41805e+04 1.80149e+04 1.99991e+02 3.49007e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60700e+04 -2.43798e+03 -2.58736e+05 6.34505e+02 -1.44284e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51274e+04 -8.91569e+04 3.20129e+05 2.95074e+02 4.09562e+02 Constr. rmsd 3.02872e-06 DD step 10731999 vol min/aver 0.336 load imb.: force 8.7% pme mesh/force 1.134 Step Time 10732000 21464.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66823e+03 2.42085e+04 1.78199e+04 1.92061e+02 3.48637e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63467e+04 -1.71118e+03 -2.59574e+05 6.29780e+02 -1.43934e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56718e+04 -8.82622e+04 3.20182e+05 2.97987e+02 2.58557e+02 Constr. rmsd 3.08779e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10732999 vol min/aver 0.333! load imb.: force 13.8% pme mesh/force 1.092 Step Time 10733000 21466.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49657e+03 2.46681e+04 1.78378e+04 1.95432e+02 3.36572e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59888e+04 -2.33548e+03 -2.59461e+05 6.28057e+02 -1.44616e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50778e+04 -8.95382e+04 3.20344e+05 2.94808e+02 4.62112e+01 Constr. rmsd 2.92474e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 10733999 vol min/aver 0.311! load imb.: force 11.1% pme mesh/force 1.104 Step Time 10734000 21468.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55464e+03 2.48175e+04 1.78481e+04 1.77399e+02 3.34885e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60597e+04 -2.26416e+03 -2.59653e+05 6.21435e+02 -1.44490e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53652e+04 -8.91244e+04 3.20278e+05 2.96346e+02 1.66441e+02 Constr. rmsd 2.98277e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 10734999 vol min/aver 0.315! load imb.: force 9.3% pme mesh/force 1.129 Step Time 10735000 21470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50507e+03 2.42229e+04 1.79372e+04 2.23344e+02 3.49594e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64429e+04 -2.44125e+03 -2.59489e+05 6.09837e+02 -1.44493e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51926e+04 -8.93007e+04 3.20314e+05 2.95422e+02 4.05927e+02 Constr. rmsd 3.06080e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10735999 vol min/aver 0.302! load imb.: force 10.0% pme mesh/force 1.111 Step Time 10736000 21472.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36556e+03 2.44451e+04 1.79358e+04 1.85944e+02 3.45327e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61584e+04 -3.10309e+03 -2.58374e+05 5.82609e+02 -1.44350e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62322e+04 -8.81183e+04 3.20337e+05 3.00987e+02 3.52460e+02 Constr. rmsd 2.96654e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 10736999 vol min/aver 0.303! load imb.: force 11.8% pme mesh/force 1.059 Step Time 10737000 21474.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61225e+03 2.43679e+04 1.80446e+04 2.07439e+02 3.37903e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63176e+04 -2.59461e+03 -2.59314e+05 5.32240e+02 -1.44447e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60636e+04 -8.83836e+04 3.20412e+05 3.00085e+02 -1.26523e+02 Constr. rmsd 3.01568e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 10737999 vol min/aver 0.321! load imb.: force 9.5% pme mesh/force 1.082 Step Time 10738000 21476.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38970e+03 2.48838e+04 1.80053e+04 1.83245e+02 3.29471e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59026e+04 -2.53433e+03 -2.59219e+05 6.17469e+02 -1.44476e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50918e+04 -8.93846e+04 3.20348e+05 2.94883e+02 -1.64454e+02 Constr. rmsd 2.94889e-06 DD step 10738999 vol min/aver 0.295 load imb.: force 12.6% pme mesh/force 1.092 Step Time 10739000 21478.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53292e+03 2.43671e+04 1.77845e+04 1.97527e+02 3.29528e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60435e+04 -2.12926e+03 -2.59525e+05 6.06163e+02 -1.44827e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45009e+04 -9.03262e+04 3.20446e+05 2.91720e+02 -2.91468e+02 Constr. rmsd 2.93577e-06 DD step 10739999 vol min/aver 0.293 load imb.: force 10.2% pme mesh/force 1.126 Step Time 10740000 21480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60560e+03 2.37764e+04 1.76985e+04 2.04997e+02 3.43873e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61979e+04 -2.28968e+03 -2.60240e+05 6.01742e+02 -1.46006e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49449e+04 -9.10607e+04 3.20394e+05 2.94097e+02 -4.35070e+02 Constr. rmsd 2.94890e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 10740999 vol min/aver 0.292! load imb.: force 9.6% pme mesh/force 1.068 Step Time 10741000 21482.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49626e+03 2.44455e+04 1.79835e+04 1.75636e+02 3.51037e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61252e+04 -2.49001e+03 -2.58515e+05 5.90613e+02 -1.43678e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58751e+04 -8.78026e+04 3.20625e+05 2.99076e+02 3.22290e+02 Constr. rmsd 2.94347e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10741999 vol min/aver 0.293! load imb.: force 9.5% pme mesh/force 1.098 Step Time 10742000 21484.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25863e+03 2.45847e+04 1.78421e+04 2.05922e+02 3.36057e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60896e+04 -2.67853e+03 -2.58797e+05 6.27921e+02 -1.44506e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55864e+04 -8.89201e+04 3.20477e+05 2.97530e+02 -3.18945e+02 Constr. rmsd 3.07126e-06 DD step 10742999 vol min/aver 0.284 load imb.: force 8.5% pme mesh/force 1.086 Step Time 10743000 21486.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46596e+03 2.42497e+04 1.78201e+04 2.19396e+02 3.49747e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62020e+04 -2.89021e+03 -2.59089e+05 6.15858e+02 -1.44909e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60429e+04 -8.88659e+04 3.20556e+05 2.99974e+02 -1.31554e+02 Constr. rmsd 3.12444e-06 DD step 10743999 vol min/aver 0.298 load imb.: force 10.4% pme mesh/force 1.090 Step Time 10744000 21488.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50292e+03 2.42513e+04 1.78640e+04 1.79668e+02 3.44576e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58622e+04 -2.37696e+03 -2.58658e+05 5.99616e+02 -1.44330e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51461e+04 -8.91838e+04 3.20764e+05 2.95174e+02 1.75684e+02 Constr. rmsd 3.07277e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 10744999 vol min/aver 0.303! load imb.: force 11.2% pme mesh/force 1.121 Step Time 10745000 21490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47027e+03 2.40862e+04 1.77557e+04 1.52304e+02 3.46062e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60932e+04 -2.47178e+03 -2.59272e+05 6.08946e+02 -1.45117e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54156e+04 -8.97010e+04 3.20658e+05 2.96616e+02 -4.14351e+02 Constr. rmsd 2.87218e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10745999 vol min/aver 0.302! load imb.: force 8.4% pme mesh/force 1.095 Step Time 10746000 21492.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43151e+03 2.46364e+04 1.79492e+04 1.68969e+02 3.38212e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58660e+04 -2.67305e+03 -2.59074e+05 5.88320e+02 -1.44725e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54451e+04 -8.92798e+04 3.20658e+05 2.96774e+02 -2.01723e+00 Constr. rmsd 3.03670e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10746999 vol min/aver 0.291! load imb.: force 9.9% pme mesh/force 1.109 Step Time 10747000 21494.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43263e+03 2.44982e+04 1.80281e+04 1.61681e+02 3.44374e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61190e+04 -1.88780e+03 -2.60038e+05 6.27507e+02 -1.44615e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47710e+04 -8.98439e+04 3.20642e+05 2.93166e+02 2.80638e+01 Constr. rmsd 2.96030e-06 DD step 10747999 vol min/aver 0.297 load imb.: force 10.0% pme mesh/force 1.090 Step Time 10748000 21496.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55003e+03 2.46588e+04 1.79472e+04 1.82992e+02 3.51680e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59908e+04 -2.92111e+03 -2.58936e+05 6.33657e+02 -1.44377e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59180e+04 -8.84590e+04 3.20716e+05 2.99305e+02 -1.28821e+02 Constr. rmsd 3.11942e-06 DD step 10748999 vol min/aver 0.320 load imb.: force 10.8% pme mesh/force 1.121 Step Time 10749000 21498.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48435e+03 2.46472e+04 1.78904e+04 2.00277e+02 3.40293e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61189e+04 -1.94253e+03 -2.59679e+05 6.09446e+02 -1.44268e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55455e+04 -8.87222e+04 3.20754e+05 2.97312e+02 3.81316e+02 Constr. rmsd 3.13510e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 10749999 vol min/aver 0.290! load imb.: force 11.5% pme mesh/force 1.093 Step Time 10750000 21500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60238e+03 2.41460e+04 1.79943e+04 2.01638e+02 3.43909e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62511e+04 -2.39733e+03 -2.59435e+05 6.34745e+02 -1.44563e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56262e+04 -8.89363e+04 3.20850e+05 2.97744e+02 7.49753e+01 Constr. rmsd 3.06596e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10750999 vol min/aver 0.309! load imb.: force 13.5% pme mesh/force 1.097 Step Time 10751000 21502.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55140e+03 2.46721e+04 1.79476e+04 1.90428e+02 3.48321e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61545e+04 -2.81534e+03 -2.58641e+05 6.01653e+02 -1.43856e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51847e+04 -8.86708e+04 3.20793e+05 2.95380e+02 2.70112e+02 Constr. rmsd 2.94807e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10751999 vol min/aver 0.337! load imb.: force 13.6% pme mesh/force 1.059 Step Time 10752000 21504.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55613e+03 2.42459e+04 1.78093e+04 1.87011e+02 3.35847e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59618e+04 -2.69206e+03 -2.58630e+05 5.88935e+02 -1.44615e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49080e+04 -8.97070e+04 3.20942e+05 2.93899e+02 -2.82093e+02 Constr. rmsd 3.05949e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10752999 vol min/aver 0.327! load imb.: force 12.3% pme mesh/force 1.086 Step Time 10753000 21506.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49153e+03 2.41502e+04 1.77445e+04 1.69378e+02 3.38656e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59253e+04 -2.19599e+03 -2.59569e+05 6.04660e+02 -1.45293e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53728e+04 -8.99201e+04 3.20948e+05 2.96387e+02 3.72600e+02 Constr. rmsd 3.06698e-06 DD step 10753999 vol min/aver 0.326 load imb.: force 11.7% pme mesh/force 1.073 Step Time 10754000 21508.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59286e+03 2.41732e+04 1.79984e+04 1.27689e+02 3.47188e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58597e+04 -2.31387e+03 -2.58535e+05 5.67032e+02 -1.44059e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55543e+04 -8.85042e+04 3.20983e+05 2.97359e+02 5.06642e+01 Constr. rmsd 3.14831e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10754999 vol min/aver 0.335! load imb.: force 13.2% pme mesh/force 1.126 Step Time 10755000 21510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43310e+03 2.42553e+04 1.78683e+04 2.20869e+02 3.55466e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59807e+04 -2.56487e+03 -2.58257e+05 5.97954e+02 -1.43911e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50744e+04 -8.88368e+04 3.20975e+05 2.94790e+02 5.86269e+01 Constr. rmsd 3.16159e-06 DD step 10755999 vol min/aver 0.343 load imb.: force 8.1% pme mesh/force 1.096 Step Time 10756000 21512.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43365e+03 2.41522e+04 1.78286e+04 2.03308e+02 3.34101e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59850e+04 -2.07799e+03 -2.58836e+05 6.28103e+02 -1.44342e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57511e+04 -8.85913e+04 3.21011e+05 2.98412e+02 -1.10446e+02 Constr. rmsd 2.93243e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 10756999 vol min/aver 0.325! load imb.: force 10.3% pme mesh/force 1.055 Step Time 10757000 21514.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47098e+03 2.46906e+04 1.80682e+04 1.46129e+02 3.47161e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60147e+04 -2.28250e+03 -2.58442e+05 6.14222e+02 -1.43248e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63161e+04 -8.69318e+04 3.21246e+05 3.01436e+02 -1.26206e+02 Constr. rmsd 3.13117e-06 DD step 10757999 vol min/aver 0.323 load imb.: force 9.2% pme mesh/force 1.096 Step Time 10758000 21516.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48122e+03 2.43730e+04 1.81461e+04 1.49777e+02 3.58542e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59551e+04 -2.41181e+03 -2.58391e+05 5.80420e+02 -1.43532e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52019e+04 -8.83299e+04 3.21344e+05 2.95473e+02 5.58619e+02 Constr. rmsd 3.04300e-06 DD step 10758999 vol min/aver 0.304 load imb.: force 11.1% pme mesh/force 1.086 Step Time 10759000 21518.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54609e+03 2.43133e+04 1.79834e+04 1.64671e+02 3.42310e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59388e+04 -2.64586e+03 -2.58730e+05 6.26074e+02 -1.44380e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47654e+04 -8.96150e+04 3.21337e+05 2.93136e+02 4.81291e+01 Constr. rmsd 3.02893e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 10759999 vol min/aver 0.325! load imb.: force 8.8% pme mesh/force 1.098 Step Time 10760000 21520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62355e+03 2.48110e+04 1.79139e+04 2.01076e+02 3.46468e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61942e+04 -2.12271e+03 -2.59546e+05 6.22416e+02 -1.43838e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54972e+04 -8.83408e+04 3.21239e+05 2.97053e+02 2.82620e+02 Constr. rmsd 2.84742e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10760999 vol min/aver 0.321! load imb.: force 8.9% pme mesh/force 1.106 Step Time 10761000 21522.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30668e+03 2.44787e+04 1.78188e+04 1.61351e+02 3.49287e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61420e+04 -2.26297e+03 -2.59199e+05 6.24081e+02 -1.44437e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58770e+04 -8.85601e+04 3.21232e+05 2.99086e+02 1.41565e+02 Constr. rmsd 3.07225e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 10761999 vol min/aver 0.320! load imb.: force 11.8% pme mesh/force 1.099 Step Time 10762000 21524.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40562e+03 2.40939e+04 1.80753e+04 1.61113e+02 3.37376e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60942e+04 -2.52974e+03 -2.59219e+05 5.89927e+02 -1.44955e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51534e+04 -8.98015e+04 3.21352e+05 2.95213e+02 -2.84509e+02 Constr. rmsd 3.04536e-06 DD step 10762999 vol min/aver 0.311 load imb.: force 10.1% pme mesh/force 1.109 Step Time 10763000 21526.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41101e+03 2.40082e+04 1.79933e+04 1.83920e+02 3.50737e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61009e+04 -2.49173e+03 -2.59451e+05 6.42329e+02 -1.45096e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44689e+04 -9.06272e+04 3.21364e+05 2.91549e+02 -2.71807e+02 Constr. rmsd 2.92211e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10763999 vol min/aver 0.326! load imb.: force 10.1% pme mesh/force 1.123 Step Time 10764000 21528.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35896e+03 2.38742e+04 1.79396e+04 1.87055e+02 3.46864e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61737e+04 -2.07352e+03 -2.59721e+05 5.92038e+02 -1.45200e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51899e+04 -9.00100e+04 3.21435e+05 2.95408e+02 3.29641e+02 Constr. rmsd 3.03331e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10764999 vol min/aver 0.308! load imb.: force 12.3% pme mesh/force 1.076 Step Time 10765000 21530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54546e+03 2.43241e+04 1.80091e+04 2.01799e+02 3.38836e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61204e+04 -2.40285e+03 -2.59348e+05 5.85683e+02 -1.44576e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44509e+04 -9.01252e+04 3.21420e+05 2.91452e+02 3.49473e+02 Constr. rmsd 2.91506e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10765999 vol min/aver 0.299! load imb.: force 9.1% pme mesh/force 1.097 Step Time 10766000 21532.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50592e+03 2.45267e+04 1.80260e+04 1.82396e+02 3.43618e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60335e+04 -2.61310e+03 -2.59067e+05 6.36550e+02 -1.44333e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52518e+04 -8.90811e+04 3.21562e+05 2.95739e+02 1.03846e+01 Constr. rmsd 2.91333e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10766999 vol min/aver 0.294! load imb.: force 9.9% pme mesh/force 1.121 Step Time 10767000 21534.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32281e+03 2.44816e+04 1.82335e+04 1.53045e+02 3.33608e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57612e+04 -1.96556e+03 -2.58907e+05 5.87387e+02 -1.43997e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50116e+04 -8.89858e+04 3.21597e+05 2.94454e+02 -1.25707e+02 Constr. rmsd 2.96762e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10767999 vol min/aver 0.272! load imb.: force 9.6% pme mesh/force 1.093 Step Time 10768000 21536.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47019e+03 2.45250e+04 1.80652e+04 1.87603e+02 3.47724e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61070e+04 -1.74468e+03 -2.59803e+05 6.45745e+02 -1.44070e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57684e+04 -8.83017e+04 3.21517e+05 2.98504e+02 3.52856e+02 Constr. rmsd 2.90781e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 10768999 vol min/aver 0.300! load imb.: force 8.9% pme mesh/force 1.097 Step Time 10769000 21538.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46471e+03 2.41435e+04 1.79404e+04 1.90477e+02 3.45638e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58839e+04 -2.76701e+03 -2.58351e+05 6.30309e+02 -1.44408e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48814e+04 -8.95266e+04 3.21586e+05 2.93757e+02 -8.83102e+01 Constr. rmsd 2.87185e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10769999 vol min/aver 0.310! load imb.: force 9.6% pme mesh/force 1.060 Step Time 10770000 21540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25586e+03 2.41667e+04 1.80840e+04 1.85706e+02 3.51460e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60090e+04 -2.29137e+03 -2.58823e+05 6.08750e+02 -1.44289e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52401e+04 -8.90493e+04 3.21576e+05 2.95677e+02 -1.28893e+02 Constr. rmsd 2.92819e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10770999 vol min/aver 0.310! load imb.: force 10.4% pme mesh/force 1.129 Step Time 10771000 21542.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56585e+03 2.43349e+04 1.77598e+04 2.01238e+02 3.56023e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61245e+04 -2.61278e+03 -2.58720e+05 6.13677e+02 -1.44173e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50326e+04 -8.91404e+04 3.21599e+05 2.94566e+02 5.48843e-01 Constr. rmsd 2.92123e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10771999 vol min/aver 0.282! load imb.: force 9.1% pme mesh/force 1.124 Step Time 10772000 21544.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52732e+03 2.43225e+04 1.80209e+04 2.13065e+02 3.45675e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62262e+04 -1.99394e+03 -2.59036e+05 5.96024e+02 -1.43667e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53522e+04 -8.83147e+04 3.21466e+05 2.96277e+02 3.70705e+02 Constr. rmsd 2.94574e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10772999 vol min/aver 0.272! load imb.: force 8.4% pme mesh/force 1.073 Step Time 10773000 21546.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64071e+03 2.46171e+04 1.80245e+04 1.94518e+02 3.38814e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60469e+04 -2.02385e+03 -2.58898e+05 6.11867e+02 -1.43398e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58799e+04 -8.75182e+04 3.21521e+05 2.99102e+02 -1.63273e+02 Constr. rmsd 2.91352e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10773999 vol min/aver 0.273! load imb.: force 14.7% pme mesh/force 1.082 Step Time 10774000 21548.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40307e+03 2.47541e+04 1.79732e+04 1.91288e+02 3.50975e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61129e+04 -2.51060e+03 -2.57909e+05 6.19153e+02 -1.42856e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57968e+04 -8.70592e+04 3.21647e+05 2.98657e+02 2.10952e+01 Constr. rmsd 3.05486e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10774999 vol min/aver 0.280! load imb.: force 13.9% pme mesh/force 1.069 Step Time 10775000 21550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44276e+03 2.42967e+04 1.79925e+04 1.92752e+02 3.42899e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59615e+04 -1.62840e+03 -2.59184e+05 6.35849e+02 -1.43861e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52808e+04 -8.85806e+04 3.21649e+05 2.95895e+02 2.63291e+02 Constr. rmsd 3.08050e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10775999 vol min/aver 0.289! load imb.: force 12.8% pme mesh/force 1.075 Step Time 10776000 21552.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52744e+03 2.43105e+04 1.77979e+04 1.98889e+02 3.41337e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61170e+04 -1.61894e+03 -2.60081e+05 6.17305e+02 -1.44717e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53175e+04 -8.94000e+04 3.21889e+05 2.96091e+02 6.76887e+02 Constr. rmsd 2.91320e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10776999 vol min/aver 0.291! load imb.: force 11.6% pme mesh/force 1.099 Step Time 10777000 21554.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50878e+03 2.45058e+04 1.80852e+04 1.90498e+02 3.41691e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61787e+04 -2.71347e+03 -2.58554e+05 6.26900e+02 -1.43755e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53417e+04 -8.84131e+04 3.21944e+05 2.96220e+02 -3.95788e+02 Constr. rmsd 3.02633e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10777999 vol min/aver 0.292! load imb.: force 10.9% pme mesh/force 1.036 Step Time 10778000 21556.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51379e+03 2.46805e+04 1.79347e+04 1.57105e+02 3.42318e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61619e+04 -3.32903e+03 -2.57797e+05 6.46974e+02 -1.43608e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50651e+04 -8.85432e+04 3.21956e+05 2.94740e+02 -2.60679e+02 Constr. rmsd 2.95953e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10778999 vol min/aver 0.295! load imb.: force 14.6% pme mesh/force 1.062 Step Time 10779000 21558.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40612e+03 2.42492e+04 1.79104e+04 2.06052e+02 3.52092e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61756e+04 -2.21883e+03 -2.59863e+05 6.22002e+02 -1.44992e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52194e+04 -8.97725e+04 3.22011e+05 2.95566e+02 -2.88694e+02 Constr. rmsd 2.92115e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10779999 vol min/aver 0.298! load imb.: force 9.0% pme mesh/force 1.126 Step Time 10780000 21560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52842e+03 2.43497e+04 1.78068e+04 2.05243e+02 3.46567e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65096e+04 -2.36867e+03 -2.59797e+05 6.39047e+02 -1.44661e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43302e+04 -9.03310e+04 3.21994e+05 2.90807e+02 3.59588e+01 Constr. rmsd 2.99444e-06 DD step 10780999 vol min/aver 0.299 load imb.: force 8.9% pme mesh/force 1.081 Step Time 10781000 21562.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36007e+03 2.45705e+04 1.77605e+04 1.77115e+02 3.51298e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63767e+04 -2.41063e+03 -2.59872e+05 6.21747e+02 -1.44903e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48137e+04 -9.00893e+04 3.22055e+05 2.93394e+02 -1.13211e+02 Constr. rmsd 3.07678e-06 DD step 10781999 vol min/aver 0.299 load imb.: force 10.2% pme mesh/force 1.098 Step Time 10782000 21564.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39051e+03 2.40527e+04 1.78050e+04 1.91387e+02 3.43645e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64463e+04 -1.89653e+03 -2.60086e+05 5.94223e+02 -1.45066e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50647e+04 -9.00017e+04 3.21992e+05 2.94738e+02 1.19591e+01 Constr. rmsd 3.07822e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10782999 vol min/aver 0.299! load imb.: force 9.0% pme mesh/force 1.103 Step Time 10783000 21566.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55264e+03 2.41686e+04 1.78886e+04 1.63046e+02 3.38924e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64354e+04 -2.19151e+03 -2.59628e+05 5.87120e+02 -1.44635e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51900e+04 -8.94449e+04 3.22108e+05 2.95409e+02 9.37592e+01 Constr. rmsd 3.02311e-06 DD step 10783999 vol min/aver 0.305 load imb.: force 7.8% pme mesh/force 1.069 Step Time 10784000 21568.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53880e+03 2.45306e+04 1.79506e+04 1.87912e+02 3.31685e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62161e+04 -2.00243e+03 -2.59485e+05 5.52502e+02 -1.44194e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46333e+04 -8.95607e+04 3.22117e+05 2.92429e+02 5.41793e+01 Constr. rmsd 2.94248e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 10784999 vol min/aver 0.307! load imb.: force 8.3% pme mesh/force 1.119 Step Time 10785000 21570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43084e+03 2.42198e+04 1.77208e+04 1.88118e+02 3.42037e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64899e+04 -2.44061e+03 -2.59111e+05 6.12113e+02 -1.44469e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50249e+04 -8.94444e+04 3.22035e+05 2.94525e+02 7.18536e+00 Constr. rmsd 2.92969e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10785999 vol min/aver 0.290! load imb.: force 12.9% pme mesh/force 1.078 Step Time 10786000 21572.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52527e+03 2.44199e+04 1.79959e+04 1.90706e+02 3.44784e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64400e+04 -2.59807e+03 -2.59417e+05 6.11181e+02 -1.44384e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50765e+04 -8.93079e+04 3.22217e+05 2.94801e+02 1.20696e+02 Constr. rmsd 3.01050e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 10786999 vol min/aver 0.309! load imb.: force 12.4% pme mesh/force 1.051 Step Time 10787000 21574.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63601e+03 2.42654e+04 1.79269e+04 1.79523e+02 3.35542e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62666e+04 -2.54435e+03 -2.58467e+05 6.78620e+02 -1.43703e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54004e+04 -8.83021e+04 3.22256e+05 2.96535e+02 -4.00327e+02 Constr. rmsd 3.10719e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10787999 vol min/aver 0.312! load imb.: force 8.6% pme mesh/force 1.154 Step Time 10788000 21576.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55942e+03 2.44224e+04 1.79791e+04 1.72116e+02 3.40462e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63228e+04 -2.48765e+03 -2.59246e+05 5.78827e+02 -1.44294e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54526e+04 -8.88418e+04 3.22451e+05 2.96814e+02 6.91286e+01 Constr. rmsd 2.98564e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 10788999 vol min/aver 0.305! load imb.: force 12.5% pme mesh/force 1.041 Step Time 10789000 21578.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54021e+03 2.44988e+04 1.79036e+04 1.63476e+02 3.33806e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63341e+04 -2.45441e+03 -2.59138e+05 6.39638e+02 -1.44175e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50302e+04 -8.91445e+04 3.22417e+05 2.94553e+02 -4.20902e+02 Constr. rmsd 3.11962e-06 DD step 10789999 vol min/aver 0.297 load imb.: force 9.0% pme mesh/force 1.092 Step Time 10790000 21580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47244e+03 2.46155e+04 1.79605e+04 1.77078e+02 3.37653e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62755e+04 -2.18261e+03 -2.59204e+05 6.47559e+02 -1.43861e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57364e+04 -8.81249e+04 3.22354e+05 2.98333e+02 -4.07017e+01 Constr. rmsd 2.98802e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10790999 vol min/aver 0.287! load imb.: force 21.2% pme mesh/force 1.005 Step Time 10791000 21582.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56703e+03 2.43895e+04 1.79859e+04 1.78634e+02 3.45870e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61331e+04 -2.33627e+03 -2.58206e+05 5.67127e+02 -1.43262e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55730e+04 -8.76894e+04 3.22266e+05 2.97459e+02 -4.28935e+01 Constr. rmsd 3.06092e-06 DD step 10791999 vol min/aver 0.306 load imb.: force 9.8% pme mesh/force 1.119 Step Time 10792000 21584.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57126e+03 2.41265e+04 1.77949e+04 2.34067e+02 3.31714e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62059e+04 -2.06610e+03 -2.59561e+05 5.99936e+02 -1.44777e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51452e+04 -8.96320e+04 3.22340e+05 2.95169e+02 -8.23119e+01 Constr. rmsd 2.97637e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10792999 vol min/aver 0.323! load imb.: force 11.8% pme mesh/force 1.055 Step Time 10793000 21586.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56058e+03 2.40438e+04 1.78853e+04 1.89072e+02 3.37971e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58952e+04 -2.79438e+03 -2.58636e+05 6.20609e+02 -1.44856e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48633e+04 -8.99922e+04 3.22183e+05 2.93660e+02 -3.56885e+02 Constr. rmsd 3.12340e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10793999 vol min/aver 0.314! load imb.: force 10.7% pme mesh/force 1.080 Step Time 10794000 21588.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38429e+03 2.45202e+04 1.79070e+04 1.54833e+02 3.49319e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59727e+04 -1.73467e+03 -2.59985e+05 6.45012e+02 -1.44643e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50692e+04 -8.95735e+04 3.22379e+05 2.94762e+02 4.47344e+02 Constr. rmsd 3.13278e-06 DD step 10794999 vol min/aver 0.319 load imb.: force 11.8% pme mesh/force 1.090 Step Time 10795000 21590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34485e+03 2.42951e+04 1.80128e+04 2.14422e+02 3.47244e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58669e+04 -1.95415e+03 -2.59372e+05 5.87818e+02 -1.44532e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48962e+04 -8.96357e+04 3.22495e+05 2.93836e+02 6.71284e+02 Constr. rmsd 2.90700e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10795999 vol min/aver 0.324! load imb.: force 10.2% pme mesh/force 1.120 Step Time 10796000 21592.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35348e+03 2.40799e+04 1.78739e+04 2.20931e+02 3.50929e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63763e+04 -2.93152e+03 -2.58521e+05 6.16813e+02 -1.44422e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45978e+04 -8.98246e+04 3.22450e+05 2.92239e+02 -3.17708e+02 Constr. rmsd 3.01823e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10796999 vol min/aver 0.300! load imb.: force 10.3% pme mesh/force 1.125 Step Time 10797000 21594.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42198e+03 2.40770e+04 1.78386e+04 2.07102e+02 3.53755e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63195e+04 -2.25586e+03 -2.59903e+05 5.88105e+02 -1.45169e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52540e+04 -8.99152e+04 3.22659e+05 2.95751e+02 5.77500e+02 Constr. rmsd 2.93699e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10797999 vol min/aver 0.299! load imb.: force 9.9% pme mesh/force 1.120 Step Time 10798000 21596.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40532e+03 2.42631e+04 1.78392e+04 1.81447e+02 3.43634e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61145e+04 -1.82699e+03 -2.60097e+05 6.14753e+02 -1.45069e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50994e+04 -8.99695e+04 3.22703e+05 2.94923e+02 3.38270e+02 Constr. rmsd 2.95514e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10798999 vol min/aver 0.307! load imb.: force 8.6% pme mesh/force 1.168 Step Time 10799000 21598.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30942e+03 2.39633e+04 1.78444e+04 1.94468e+02 3.62291e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61448e+04 -2.26839e+03 -2.59119e+05 5.98083e+02 -1.44710e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47753e+04 -8.99344e+04 3.22646e+05 2.93189e+02 4.22027e+02 Constr. rmsd 2.95191e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10799999 vol min/aver 0.306! load imb.: force 11.4% pme mesh/force 1.128 Step Time 10800000 21600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48989e+03 2.43034e+04 1.79704e+04 1.88569e+02 3.52145e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57896e+04 -1.76149e+03 -2.59695e+05 5.82133e+02 -1.44611e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46699e+04 -8.99408e+04 3.22726e+05 2.92625e+02 2.04178e+02 Constr. rmsd 2.87420e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10800999 vol min/aver 0.308! load imb.: force 9.6% pme mesh/force 1.100 Step Time 10801000 21602.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46704e+03 2.44647e+04 1.79109e+04 1.95812e+02 3.39611e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59921e+04 -1.73679e+03 -2.60016e+05 5.70558e+02 -1.44756e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43451e+04 -9.04110e+04 3.22908e+05 2.90886e+02 -3.34813e+02 Constr. rmsd 3.04855e-06 DD step 10801999 vol min/aver 0.288 load imb.: force 9.8% pme mesh/force 1.110 Step Time 10802000 21604.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.75640e+03 2.43208e+04 1.79896e+04 1.60671e+02 3.42497e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58902e+04 -3.08428e+03 -2.58476e+05 5.79974e+02 -1.44438e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55824e+04 -8.88554e+04 3.22856e+05 2.97509e+02 -3.81356e+02 Constr. rmsd 2.95614e-06 DD step 10802999 vol min/aver 0.287 load imb.: force 11.2% pme mesh/force 1.077 Step Time 10803000 21606.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43213e+03 2.44282e+04 1.80744e+04 1.58548e+02 3.41589e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57351e+04 -3.36675e+03 -2.57420e+05 5.82053e+02 -1.43961e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54819e+04 -8.84789e+04 3.22859e+05 2.96971e+02 -5.61828e+02 Constr. rmsd 3.04901e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10803999 vol min/aver 0.291! load imb.: force 14.7% pme mesh/force 1.096 Step Time 10804000 21608.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62631e+03 2.44067e+04 1.78461e+04 1.98975e+02 3.41948e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61758e+04 -1.47645e+03 -2.60031e+05 5.85741e+02 -1.44248e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56099e+04 -8.86385e+04 3.22970e+05 2.97656e+02 3.08844e+02 Constr. rmsd 2.98269e-06 DD step 10804999 vol min/aver 0.301 load imb.: force 12.2% pme mesh/force 1.089 Step Time 10805000 21610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64642e+03 2.43326e+04 1.80950e+04 2.06064e+02 3.38328e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59256e+04 -2.45610e+03 -2.58876e+05 6.23639e+02 -1.44120e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59478e+04 -8.81718e+04 3.22985e+05 2.99465e+02 -3.46239e+02 Constr. rmsd 3.05130e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10805999 vol min/aver 0.319! load imb.: force 8.5% pme mesh/force 1.098 Step Time 10806000 21612.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58412e+03 2.44805e+04 1.79092e+04 1.88578e+02 3.44921e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60638e+04 -2.29290e+03 -2.58965e+05 6.25406e+02 -1.43957e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58637e+04 -8.80932e+04 3.23034e+05 2.99015e+02 1.52521e+01 Constr. rmsd 3.05067e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10806999 vol min/aver 0.319! load imb.: force 12.1% pme mesh/force 1.114 Step Time 10807000 21614.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50454e+03 2.42067e+04 1.79712e+04 1.82289e+02 3.40791e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60664e+04 -2.13233e+03 -2.59034e+05 6.40908e+02 -1.44187e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51529e+04 -8.90338e+04 3.22946e+05 2.95210e+02 -1.39090e+02 Constr. rmsd 2.91460e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10807999 vol min/aver 0.321! load imb.: force 9.3% pme mesh/force 1.129 Step Time 10808000 21616.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38095e+03 2.45084e+04 1.80624e+04 2.08229e+02 3.55855e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59264e+04 -2.24331e+03 -2.58748e+05 6.69875e+02 -1.43676e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54695e+04 -8.82069e+04 3.23113e+05 2.96905e+02 7.58378e+02 Constr. rmsd 2.95161e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10808999 vol min/aver 0.311! load imb.: force 8.4% pme mesh/force 1.101 Step Time 10809000 21618.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64416e+03 2.42671e+04 1.78461e+04 1.84384e+02 3.40478e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59024e+04 -3.08079e+03 -2.58026e+05 6.55425e+02 -1.44203e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53973e+04 -8.88054e+04 3.23133e+05 2.96518e+02 -6.97212e+02 Constr. rmsd 3.07250e-06 DD step 10809999 vol min/aver 0.326 load imb.: force 9.1% pme mesh/force 1.078 Step Time 10810000 21620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54868e+03 2.42034e+04 1.80035e+04 1.83284e+02 3.50784e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59402e+04 -2.45978e+03 -2.58658e+05 6.34191e+02 -1.44096e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50660e+04 -8.90303e+04 3.23315e+05 2.94745e+02 1.15511e+02 Constr. rmsd 2.94788e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10810999 vol min/aver 0.318! load imb.: force 10.5% pme mesh/force 1.113 Step Time 10811000 21622.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29374e+03 2.42189e+04 1.77877e+04 1.34255e+02 3.30231e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60636e+04 -2.91455e+03 -2.58848e+05 6.41426e+02 -1.45321e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45197e+04 -9.08009e+04 3.23321e+05 2.91821e+02 -2.61019e+01 Constr. rmsd 2.87245e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10811999 vol min/aver 0.318! load imb.: force 11.5% pme mesh/force 1.112 Step Time 10812000 21624.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53704e+03 2.39431e+04 1.78669e+04 2.09449e+02 3.32936e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61500e+04 -2.58649e+03 -2.59949e+05 6.08451e+02 -1.45891e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44398e+04 -9.14513e+04 3.23382e+05 2.91393e+02 -3.92428e+02 Constr. rmsd 2.85236e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10812999 vol min/aver 0.328! load imb.: force 9.1% pme mesh/force 1.103 Step Time 10813000 21626.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47319e+03 2.40605e+04 1.78306e+04 1.69130e+02 3.38278e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60545e+04 -2.68315e+03 -2.59718e+05 5.96926e+02 -1.45834e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57524e+04 -9.00816e+04 3.23517e+05 2.98419e+02 -1.89882e+01 Constr. rmsd 2.99171e-06 DD step 10813999 vol min/aver 0.331 load imb.: force 7.9% pme mesh/force 1.107 Step Time 10814000 21628.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49605e+03 2.45342e+04 1.80613e+04 1.83265e+02 3.45183e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61112e+04 -2.57599e+03 -2.58720e+05 6.48938e+02 -1.43810e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56291e+04 -8.81806e+04 3.23372e+05 2.97759e+02 -2.08195e+02 Constr. rmsd 3.03358e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 10814999 vol min/aver 0.339! load imb.: force 9.3% pme mesh/force 1.120 Step Time 10815000 21630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56266e+03 2.44603e+04 1.78876e+04 1.72366e+02 3.48273e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64356e+04 -1.95656e+03 -2.59714e+05 5.88478e+02 -1.44081e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56242e+04 -8.84568e+04 3.23465e+05 2.97733e+02 -4.68094e+01 Constr. rmsd 3.10601e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10815999 vol min/aver 0.331! load imb.: force 12.8% pme mesh/force 1.073 Step Time 10816000 21632.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51843e+03 2.42788e+04 1.77775e+04 2.05779e+02 3.44680e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63286e+04 -2.44306e+03 -2.59219e+05 6.08199e+02 -1.44498e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57887e+04 -8.87092e+04 3.23335e+05 2.98613e+02 -2.09962e+02 Constr. rmsd 2.98175e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 10816999 vol min/aver 0.328! load imb.: force 8.6% pme mesh/force 1.117 Step Time 10817000 21634.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54731e+03 2.44343e+04 1.78845e+04 1.78405e+02 3.36041e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61173e+04 -2.79771e+03 -2.58386e+05 6.04121e+02 -1.44058e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50071e+04 -8.90508e+04 3.23286e+05 2.94430e+02 -2.07865e+02 Constr. rmsd 3.09504e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10817999 vol min/aver 0.330! load imb.: force 10.6% pme mesh/force 1.087 Step Time 10818000 21636.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48553e+03 2.42260e+04 1.81008e+04 1.76831e+02 3.48696e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61727e+04 -2.67916e+03 -2.58508e+05 6.23912e+02 -1.43915e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51949e+04 -8.87196e+04 3.23182e+05 2.95435e+02 -3.30393e+02 Constr. rmsd 3.02554e-06 DD step 10818999 vol min/aver 0.344 load imb.: force 12.0% pme mesh/force 1.085 Step Time 10819000 21638.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37329e+03 2.43157e+04 1.79192e+04 1.70014e+02 3.44481e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62778e+04 -1.98963e+03 -2.59145e+05 5.91867e+02 -1.44042e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55434e+04 -8.84989e+04 3.23410e+05 2.97300e+02 2.69330e+02 Constr. rmsd 3.06182e-06 DD step 10819999 vol min/aver 0.316 load imb.: force 10.8% pme mesh/force 1.076 Step Time 10820000 21640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39288e+03 2.40822e+04 1.78996e+04 1.84802e+02 3.47340e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62899e+04 -2.65998e+03 -2.59328e+05 5.99459e+02 -1.45066e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48537e+04 -9.02121e+04 3.23600e+05 2.93608e+02 7.78611e+01 Constr. rmsd 3.03784e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10820999 vol min/aver 0.317! load imb.: force 9.6% pme mesh/force 1.082 Step Time 10821000 21642.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50215e+03 2.43205e+04 1.79123e+04 1.87149e+02 3.42444e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61144e+04 -2.46973e+03 -2.59184e+05 6.27750e+02 -1.44565e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54788e+04 -8.90865e+04 3.23648e+05 2.96954e+02 2.61015e+01 Constr. rmsd 3.00454e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10821999 vol min/aver 0.334! load imb.: force 10.8% pme mesh/force 1.113 Step Time 10822000 21644.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58477e+03 2.46211e+04 1.79570e+04 1.79117e+02 3.36453e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59315e+04 -1.85861e+03 -2.59032e+05 6.25171e+02 -1.43628e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60428e+04 -8.75850e+04 3.23581e+05 2.99973e+02 -3.61529e+02 Constr. rmsd 2.95184e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10822999 vol min/aver 0.342! load imb.: force 9.5% pme mesh/force 1.082 Step Time 10823000 21646.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35288e+03 2.43480e+04 1.80143e+04 2.06902e+02 3.41580e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61182e+04 -2.03629e+03 -2.59455e+05 6.37256e+02 -1.44398e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48274e+04 -8.95705e+04 3.23645e+05 2.93468e+02 -1.63253e+02 Constr. rmsd 3.06779e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10823999 vol min/aver 0.331! load imb.: force 10.3% pme mesh/force 1.102 Step Time 10824000 21648.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31576e+03 2.40695e+04 1.79723e+04 1.95757e+02 3.41571e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60578e+04 -2.57058e+03 -2.59618e+05 6.33142e+02 -1.45529e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48165e+04 -9.07126e+04 3.23741e+05 2.93409e+02 4.17835e+02 Constr. rmsd 2.85054e-06 DD step 10824999 vol min/aver 0.356 load imb.: force 11.5% pme mesh/force 1.087 Step Time 10825000 21650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35380e+03 2.40311e+04 1.80365e+04 2.04018e+02 3.39078e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59802e+04 -2.24629e+03 -2.59977e+05 6.26415e+02 -1.45601e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51600e+04 -9.04406e+04 3.23910e+05 2.95248e+02 1.31696e+02 Constr. rmsd 2.94901e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10825999 vol min/aver 0.333! load imb.: force 11.2% pme mesh/force 1.100 Step Time 10826000 21652.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37260e+03 2.39137e+04 1.78788e+04 1.80625e+02 3.43238e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59357e+04 -2.70253e+03 -2.58664e+05 6.10656e+02 -1.45042e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52554e+04 -8.97864e+04 3.23783e+05 2.95759e+02 5.43068e+01 Constr. rmsd 3.06815e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10826999 vol min/aver 0.341! load imb.: force 10.1% pme mesh/force 1.088 Step Time 10827000 21654.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40655e+03 2.38677e+04 1.78550e+04 1.89962e+02 3.49996e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62806e+04 -2.23954e+03 -2.59297e+05 5.91668e+02 -1.44845e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47847e+04 -9.00605e+04 3.23747e+05 2.93239e+02 1.40165e+01 Constr. rmsd 2.86141e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10827999 vol min/aver 0.336! load imb.: force 9.5% pme mesh/force 1.106 Step Time 10828000 21656.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51561e+03 2.41545e+04 1.77876e+04 1.67312e+02 3.44712e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58930e+04 -2.51973e+03 -2.58489e+05 6.15222e+02 -1.44428e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41935e+04 -9.02349e+04 3.23839e+05 2.90075e+02 -1.79528e+02 Constr. rmsd 2.87792e-06 DD step 10828999 vol min/aver 0.355 load imb.: force 10.1% pme mesh/force 1.088 Step Time 10829000 21658.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63081e+03 2.44250e+04 1.81872e+04 1.87281e+02 3.40135e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60983e+04 -1.84025e+03 -2.59706e+05 5.84085e+02 -1.44032e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46145e+04 -8.94173e+04 3.24054e+05 2.92328e+02 2.01928e+02 Constr. rmsd 2.91820e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10829999 vol min/aver 0.338! load imb.: force 12.5% pme mesh/force 1.096 Step Time 10830000 21660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55860e+03 2.41650e+04 1.80675e+04 2.01744e+02 3.38010e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61270e+04 -2.42062e+03 -2.58675e+05 6.33365e+02 -1.43962e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57160e+04 -8.82461e+04 3.23919e+05 2.98224e+02 -1.28234e+02 Constr. rmsd 3.15652e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10830999 vol min/aver 0.332! load imb.: force 10.0% pme mesh/force 1.093 Step Time 10831000 21662.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45416e+03 2.47088e+04 1.80675e+04 1.81679e+02 3.44283e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58410e+04 -1.66612e+03 -2.59153e+05 6.11427e+02 -1.43512e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55878e+04 -8.79238e+04 3.24010e+05 2.97538e+02 2.14024e+02 Constr. rmsd 3.00060e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10831999 vol min/aver 0.326! load imb.: force 13.9% pme mesh/force 1.086 Step Time 10832000 21664.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47902e+03 2.44775e+04 1.82108e+04 1.53515e+02 3.50844e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62025e+04 -1.76189e+03 -2.59301e+05 6.10218e+02 -1.43421e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57565e+04 -8.76642e+04 3.24042e+05 2.98441e+02 2.92994e+02 Constr. rmsd 2.90144e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10832999 vol min/aver 0.352! load imb.: force 8.5% pme mesh/force 1.096 Step Time 10833000 21666.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38871e+03 2.45702e+04 1.78457e+04 1.83560e+02 3.41324e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60894e+04 -2.55382e+03 -2.59432e+05 6.04434e+02 -1.44890e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49300e+04 -8.99602e+04 3.24119e+05 2.94017e+02 -1.26685e+02 Constr. rmsd 2.90444e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10833999 vol min/aver 0.340! load imb.: force 10.2% pme mesh/force 1.109 Step Time 10834000 21668.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45469e+03 2.40927e+04 1.80377e+04 1.54240e+02 3.52050e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62291e+04 -2.63574e+03 -2.59170e+05 6.08423e+02 -1.44708e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43082e+04 -9.04000e+04 3.23961e+05 2.90689e+02 -8.03759e+00 Constr. rmsd 2.89326e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10834999 vol min/aver 0.340! load imb.: force 9.6% pme mesh/force 1.102 Step Time 10835000 21670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37221e+03 2.42224e+04 1.80574e+04 2.00427e+02 3.45562e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58890e+04 -2.65252e+03 -2.58895e+05 6.16411e+02 -1.44734e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49431e+04 -8.97910e+04 3.23964e+05 2.94087e+02 -3.36459e+02 Constr. rmsd 2.99239e-06 DD step 10835999 vol min/aver 0.349 load imb.: force 13.7% pme mesh/force 1.104 Step Time 10836000 21672.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65005e+03 2.45681e+04 1.80195e+04 1.96487e+02 3.41479e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59261e+04 -2.87782e+03 -2.58097e+05 6.46677e+02 -1.43553e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50455e+04 -8.85076e+04 3.23962e+05 2.94635e+02 -6.70333e+02 Constr. rmsd 3.09649e-06 DD step 10836999 vol min/aver 0.349 load imb.: force 10.9% pme mesh/force 1.067 Step Time 10837000 21674.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46621e+03 2.39743e+04 1.79059e+04 1.73790e+02 3.43732e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58092e+04 -2.38884e+03 -2.58673e+05 5.93557e+02 -1.44701e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57706e+04 -8.89305e+04 3.24060e+05 2.98516e+02 -2.26660e+02 Constr. rmsd 3.03257e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 10837999 vol min/aver 0.330! load imb.: force 12.1% pme mesh/force 1.106 Step Time 10838000 21676.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49719e+03 2.42150e+04 1.80790e+04 2.04381e+02 3.38082e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60371e+04 -2.24400e+03 -2.59156e+05 6.31200e+02 -1.44356e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48988e+04 -8.94568e+04 3.24074e+05 2.93850e+02 -1.82975e+02 Constr. rmsd 3.08222e-06 DD step 10838999 vol min/aver 0.336 load imb.: force 10.5% pme mesh/force 1.091 Step Time 10839000 21678.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46098e+03 2.41385e+04 1.81067e+04 1.74763e+02 3.50016e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58625e+04 -1.52115e+03 -2.59556e+05 6.16138e+02 -1.44218e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46422e+04 -8.95754e+04 3.23923e+05 2.92476e+02 1.58466e+02 Constr. rmsd 2.91723e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10839999 vol min/aver 0.320! load imb.: force 15.9% pme mesh/force 1.083 Step Time 10840000 21680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43729e+03 2.45126e+04 1.79849e+04 2.02540e+02 3.50836e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62077e+04 -1.54808e+03 -2.59514e+05 5.98734e+02 -1.43610e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52503e+04 -8.83593e+04 3.24091e+05 2.95732e+02 4.85782e+01 Constr. rmsd 2.96623e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10840999 vol min/aver 0.334! load imb.: force 11.1% pme mesh/force 1.070 Step Time 10841000 21682.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45757e+03 2.47943e+04 1.80563e+04 2.01119e+02 3.39953e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57090e+04 -2.47848e+03 -2.57669e+05 5.98733e+02 -1.42931e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56809e+04 -8.72502e+04 3.24036e+05 2.98036e+02 -4.28878e+02 Constr. rmsd 2.94744e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10841999 vol min/aver 0.317! load imb.: force 10.2% pme mesh/force 1.087 Step Time 10842000 21684.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.77374e+03 2.43827e+04 1.79220e+04 1.81240e+02 3.44861e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58530e+04 -1.93017e+03 -2.58128e+05 6.12732e+02 -1.42884e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61001e+04 -8.67839e+04 3.24181e+05 3.00280e+02 9.70399e+01 Constr. rmsd 3.15927e-06 DD step 10842999 vol min/aver 0.321 load imb.: force 9.4% pme mesh/force 1.069 Step Time 10843000 21686.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53912e+03 2.43874e+04 1.80581e+04 1.82216e+02 3.45142e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59730e+04 -2.91587e+03 -2.57654e+05 6.25065e+02 -1.43354e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54360e+04 -8.79180e+04 3.24337e+05 2.96725e+02 -2.86546e+02 Constr. rmsd 3.06572e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10843999 vol min/aver 0.336! load imb.: force 7.6% pme mesh/force 1.142 Step Time 10844000 21688.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55522e+03 2.47298e+04 1.81348e+04 2.17964e+02 3.39129e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59873e+04 -2.06388e+03 -2.58808e+05 5.83510e+02 -1.43272e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49561e+04 -8.83161e+04 3.24382e+05 2.94157e+02 -2.52184e+02 Constr. rmsd 2.98167e-06 DD step 10844999 vol min/aver 0.338 load imb.: force 10.3% pme mesh/force 1.135 Step Time 10845000 21690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43056e+03 2.43319e+04 1.79626e+04 1.73963e+02 3.34174e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60156e+04 -1.66758e+03 -2.59774e+05 5.84972e+02 -1.44600e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54824e+04 -8.91179e+04 3.24448e+05 2.96973e+02 -4.62633e+01 Constr. rmsd 3.04965e-06 DD step 10845999 vol min/aver 0.321 load imb.: force 12.9% pme mesh/force 1.056 Step Time 10846000 21692.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50275e+03 2.43533e+04 1.80718e+04 1.94610e+02 3.42091e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60626e+04 -2.84826e+03 -2.57923e+05 5.94494e+02 -1.43571e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57453e+04 -8.78253e+04 3.24374e+05 2.98381e+02 -7.01476e+01 Constr. rmsd 2.97811e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 10846999 vol min/aver 0.351! load imb.: force 10.8% pme mesh/force 1.111 Step Time 10847000 21694.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49166e+03 2.45489e+04 1.79286e+04 1.81855e+02 3.41470e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61397e+04 -2.69590e+03 -2.58597e+05 5.74121e+02 -1.44013e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49052e+04 -8.91081e+04 3.24516e+05 2.93884e+02 -6.16524e+01 Constr. rmsd 3.06363e-06 DD step 10847999 vol min/aver 0.344 load imb.: force 9.8% pme mesh/force 1.125 Step Time 10848000 21696.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59651e+03 2.44066e+04 1.81435e+04 2.12341e+02 3.47869e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62111e+04 -1.62380e+03 -2.59546e+05 6.10971e+02 -1.43510e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59304e+04 -8.75800e+04 3.24417e+05 2.99372e+02 3.94591e+02 Constr. rmsd 2.99800e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10848999 vol min/aver 0.328! load imb.: force 8.7% pme mesh/force 1.117 Step Time 10849000 21698.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43718e+03 2.47258e+04 1.80027e+04 1.95637e+02 3.41311e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59652e+04 -1.52708e+03 -2.58846e+05 6.26373e+02 -1.43007e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59469e+04 -8.70603e+04 3.24546e+05 2.99460e+02 9.04190e+01 Constr. rmsd 3.05385e-06 DD step 10849999 vol min/aver 0.330 load imb.: force 9.2% pme mesh/force 1.098 Step Time 10850000 21700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60380e+03 2.45768e+04 1.80576e+04 2.00829e+02 3.47085e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60891e+04 -2.89003e+03 -2.58316e+05 6.16123e+02 -1.43591e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53736e+04 -8.82175e+04 3.24665e+05 2.96391e+02 -8.37093e+01 Constr. rmsd 3.04921e-06 DD step 10850999 vol min/aver 0.334 load imb.: force 8.9% pme mesh/force 1.104 Step Time 10851000 21702.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47317e+03 2.41791e+04 1.78449e+04 1.64625e+02 3.48587e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61006e+04 -2.17351e+03 -2.59172e+05 5.91784e+02 -1.44506e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50840e+04 -8.94219e+04 3.24788e+05 2.94841e+02 1.25892e+02 Constr. rmsd 3.04191e-06 DD step 10851999 vol min/aver 0.335 load imb.: force 9.1% pme mesh/force 1.076 Step Time 10852000 21704.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55773e+03 2.40663e+04 1.79746e+04 1.44662e+02 3.49229e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61902e+04 -2.68622e+03 -2.57970e+05 6.29706e+02 -1.43601e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53057e+04 -8.82949e+04 3.24736e+05 2.96028e+02 -4.90615e+01 Constr. rmsd 2.94937e-06 DD step 10852999 vol min/aver 0.312 load imb.: force 9.3% pme mesh/force 1.115 Step Time 10853000 21706.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46263e+03 2.43585e+04 1.79220e+04 1.51217e+02 3.34017e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58019e+04 -2.41837e+03 -2.58609e+05 5.83513e+02 -1.44407e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57667e+04 -8.86408e+04 3.24716e+05 2.98496e+02 -4.32248e+01 Constr. rmsd 2.82287e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 10853999 vol min/aver 0.316! load imb.: force 8.1% pme mesh/force 1.103 Step Time 10854000 21708.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39787e+03 2.41213e+04 1.78010e+04 1.80092e+02 3.38437e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61278e+04 -2.01697e+03 -2.59203e+05 6.24498e+02 -1.44583e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53425e+04 -8.92405e+04 3.24826e+05 2.96225e+02 5.48778e+02 Constr. rmsd 2.97291e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10854999 vol min/aver 0.327! load imb.: force 12.5% pme mesh/force 1.081 Step Time 10855000 21710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42279e+03 2.42304e+04 1.80455e+04 2.42326e+02 3.48124e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57719e+04 -3.45144e+03 -2.57638e+05 5.87478e+02 -1.44307e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54585e+04 -8.88489e+04 3.24733e+05 2.96846e+02 -3.90858e+02 Constr. rmsd 3.09157e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10855999 vol min/aver 0.307! load imb.: force 9.8% pme mesh/force 1.121 Step Time 10856000 21712.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55140e+03 2.45558e+04 1.78660e+04 1.79080e+02 3.25723e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58836e+04 -2.12967e+03 -2.59169e+05 6.29205e+02 -1.44376e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53934e+04 -8.89827e+04 3.24776e+05 2.96497e+02 -2.55866e+02 Constr. rmsd 2.97703e-06 DD step 10856999 vol min/aver 0.307 load imb.: force 15.5% pme mesh/force 1.065 Step Time 10857000 21714.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38348e+03 2.41380e+04 1.80694e+04 1.88729e+02 3.45502e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62600e+04 -1.62535e+03 -2.59374e+05 6.43695e+02 -1.43862e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54829e+04 -8.83787e+04 3.24844e+05 2.96976e+02 1.88569e+02 Constr. rmsd 3.02539e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10857999 vol min/aver 0.303! load imb.: force 11.7% pme mesh/force 1.093 Step Time 10858000 21716.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53115e+03 2.41845e+04 1.78942e+04 1.88687e+02 3.48642e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62526e+04 -2.96569e+03 -2.58283e+05 6.13890e+02 -1.44097e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55832e+04 -8.85139e+04 3.24943e+05 2.97513e+02 -1.25756e+02 Constr. rmsd 3.05564e-06 DD step 10858999 vol min/aver 0.314 load imb.: force 13.4% pme mesh/force 1.089 Step Time 10859000 21718.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52333e+03 2.44387e+04 1.80024e+04 2.17230e+02 3.48049e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59664e+04 -2.65206e+03 -2.58482e+05 6.18604e+02 -1.43887e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57819e+04 -8.81048e+04 3.25054e+05 2.98577e+02 -1.79360e+02 Constr. rmsd 2.98671e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10859999 vol min/aver 0.302! load imb.: force 8.6% pme mesh/force 1.089 Step Time 10860000 21720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49280e+03 2.46223e+04 1.80496e+04 1.81953e+02 3.46465e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61624e+04 -2.16204e+03 -2.59309e+05 6.27023e+02 -1.43870e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56230e+04 -8.82473e+04 3.25243e+05 2.97726e+02 1.14743e+03 Constr. rmsd 2.99600e-06 DD step 10860999 vol min/aver 0.300 load imb.: force 12.7% pme mesh/force 1.077 Step Time 10861000 21722.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31414e+03 2.47904e+04 1.80347e+04 1.84988e+02 3.33536e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59972e+04 -2.46215e+03 -2.58930e+05 6.22979e+02 -1.44113e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59006e+04 -8.82120e+04 3.25275e+05 2.99212e+02 1.85034e+02 Constr. rmsd 3.05979e-06 DD step 10861999 vol min/aver 0.317 load imb.: force 9.5% pme mesh/force 1.094 Step Time 10862000 21724.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24075e+03 2.44160e+04 1.82102e+04 1.83421e+02 3.37550e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60274e+04 -2.45192e+03 -2.59231e+05 6.01116e+02 -1.44628e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56566e+04 -8.89719e+04 3.25314e+05 2.97906e+02 1.50588e+02 Constr. rmsd 2.99710e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 10862999 vol min/aver 0.324! load imb.: force 13.8% pme mesh/force 1.085 Step Time 10863000 21726.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42466e+03 2.42241e+04 1.82610e+04 1.93127e+02 3.40455e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58241e+04 -2.48717e+03 -2.59251e+05 6.24944e+02 -1.44781e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55668e+04 -8.92146e+04 3.25413e+05 2.97426e+02 -3.05633e+02 Constr. rmsd 3.01336e-06 DD step 10863999 vol min/aver 0.328 load imb.: force 7.1% pme mesh/force 1.119 Step Time 10864000 21728.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51353e+03 2.41269e+04 1.81478e+04 2.09625e+02 3.50934e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61475e+04 -3.21393e+03 -2.57888e+05 6.22458e+02 -1.43824e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52495e+04 -8.85747e+04 3.25399e+05 2.95727e+02 -2.44420e+02 Constr. rmsd 3.02898e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10864999 vol min/aver 0.318! load imb.: force 9.6% pme mesh/force 1.084 Step Time 10865000 21730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58694e+03 2.43499e+04 1.80587e+04 1.93779e+02 3.36133e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57707e+04 -2.84281e+03 -2.58300e+05 5.96703e+02 -1.44225e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58145e+04 -8.84105e+04 3.25398e+05 2.98751e+02 -3.26566e+02 Constr. rmsd 3.04781e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10865999 vol min/aver 0.316! load imb.: force 12.3% pme mesh/force 1.063 Step Time 10866000 21732.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59722e+03 2.40089e+04 1.79041e+04 1.65072e+02 3.52147e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61960e+04 -2.46463e+03 -2.59159e+05 6.00653e+02 -1.44631e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56209e+04 -8.90097e+04 3.25502e+05 2.97715e+02 4.29045e+02 Constr. rmsd 2.97473e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10866999 vol min/aver 0.315! load imb.: force 7.4% pme mesh/force 1.111 Step Time 10867000 21734.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58545e+03 2.44054e+04 1.80882e+04 1.87272e+02 3.43917e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61401e+04 -2.86115e+03 -2.58230e+05 5.99078e+02 -1.43647e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58347e+04 -8.78122e+04 3.25549e+05 2.98859e+02 -1.39323e+02 Constr. rmsd 3.00840e-06 DD step 10867999 vol min/aver 0.314 load imb.: force 12.3% pme mesh/force 1.101 Step Time 10868000 21736.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47254e+03 2.47424e+04 1.80806e+04 1.46772e+02 3.45435e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59527e+04 -2.26485e+03 -2.58283e+05 6.01921e+02 -1.43097e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57290e+04 -8.73678e+04 3.25473e+05 2.98293e+02 3.31581e+02 Constr. rmsd 2.92717e-06 DD step 10868999 vol min/aver 0.286 load imb.: force 12.1% pme mesh/force 1.105 Step Time 10869000 21738.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51413e+03 2.43526e+04 1.81940e+04 1.99451e+02 3.50022e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61180e+04 -2.93245e+03 -2.57618e+05 5.92541e+02 -1.43079e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62541e+04 -8.68250e+04 3.25496e+05 3.01104e+02 1.30657e+02 Constr. rmsd 3.06153e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10869999 vol min/aver 0.300! load imb.: force 8.8% pme mesh/force 1.105 Step Time 10870000 21740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32636e+03 2.41283e+04 1.82372e+04 2.01014e+02 3.46361e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60036e+04 -2.36135e+03 -2.58383e+05 5.96289e+02 -1.43788e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57303e+04 -8.80574e+04 3.25421e+05 2.98301e+02 9.56989e+01 Constr. rmsd 3.05709e-06 DD step 10870999 vol min/aver 0.308 load imb.: force 10.6% pme mesh/force 1.095 Step Time 10871000 21742.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30613e+03 2.43029e+04 1.81327e+04 2.03889e+02 3.44971e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58821e+04 -2.51377e+03 -2.58800e+05 6.16946e+02 -1.44420e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51480e+04 -8.92716e+04 3.25510e+05 2.95184e+02 -3.95622e+01 Constr. rmsd 2.97158e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10871999 vol min/aver 0.310! load imb.: force 7.5% pme mesh/force 1.106 Step Time 10872000 21744.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53506e+03 2.41858e+04 1.80256e+04 1.75802e+02 3.46484e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62223e+04 -1.97625e+03 -2.59477e+05 6.19393e+02 -1.44224e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47719e+04 -8.94525e+04 3.25578e+05 2.93170e+02 -2.37252e+02 Constr. rmsd 3.13524e-06 DD step 10872999 vol min/aver 0.325 load imb.: force 7.8% pme mesh/force 1.119 Step Time 10873000 21746.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52626e+03 2.38618e+04 1.81465e+04 1.62307e+02 3.53464e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60046e+04 -2.92031e+03 -2.58039e+05 6.02376e+02 -1.44121e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47877e+04 -8.93329e+04 3.25557e+05 2.93255e+02 -2.89508e+02 Constr. rmsd 2.94103e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10873999 vol min/aver 0.336! load imb.: force 11.9% pme mesh/force 1.071 Step Time 10874000 21748.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53307e+03 2.43339e+04 1.80539e+04 1.72896e+02 3.40784e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57769e+04 -1.89974e+03 -2.59404e+05 5.76808e+02 -1.44449e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51511e+04 -8.92977e+04 3.25548e+05 2.95200e+02 1.13998e+02 Constr. rmsd 2.92152e-06 DD step 10874999 vol min/aver 0.330 load imb.: force 9.3% pme mesh/force 1.136 Step Time 10875000 21750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45552e+03 2.40253e+04 1.80670e+04 1.81618e+02 3.56515e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58398e+04 -2.72030e+03 -2.58576e+05 5.95929e+02 -1.44566e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45039e+04 -9.00625e+04 3.25645e+05 2.91736e+02 8.19944e+01 Constr. rmsd 2.90425e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10875999 vol min/aver 0.306! load imb.: force 11.6% pme mesh/force 1.063 Step Time 10876000 21752.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70069e+03 2.43620e+04 1.80836e+04 1.79608e+02 3.35258e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59023e+04 -2.53645e+03 -2.58923e+05 6.04210e+02 -1.44275e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45041e+04 -8.97708e+04 3.25624e+05 2.91737e+02 -4.73577e+01 Constr. rmsd 2.94617e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10876999 vol min/aver 0.315! load imb.: force 9.6% pme mesh/force 1.105 Step Time 10877000 21754.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39874e+03 2.42776e+04 1.81607e+04 1.75720e+02 3.41175e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58531e+04 -2.12137e+03 -2.59375e+05 5.77567e+02 -1.44641e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54133e+04 -8.92276e+04 3.25699e+05 2.96604e+02 3.24163e+02 Constr. rmsd 2.97433e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10877999 vol min/aver 0.317! load imb.: force 10.2% pme mesh/force 1.065 Step Time 10878000 21756.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58083e+03 2.41447e+04 1.80046e+04 2.23540e+02 3.47118e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60010e+04 -2.28550e+03 -2.58936e+05 6.03002e+02 -1.44193e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54603e+04 -8.87322e+04 3.25715e+05 2.96855e+02 -3.27529e+01 Constr. rmsd 2.98023e-06 DD step 10878999 vol min/aver 0.308 load imb.: force 11.3% pme mesh/force 1.088 Step Time 10879000 21758.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62514e+03 2.45402e+04 1.79709e+04 1.71018e+02 3.45213e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57671e+04 -2.84528e+03 -2.58051e+05 5.78605e+02 -1.43791e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62591e+04 -8.75324e+04 3.25710e+05 3.01131e+02 -1.84009e+02 Constr. rmsd 2.94608e-06 DD step 10879999 vol min/aver 0.317 load imb.: force 8.8% pme mesh/force 1.093 Step Time 10880000 21760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41094e+03 2.44561e+04 1.80572e+04 2.10617e+02 3.51001e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58557e+04 -1.72547e+03 -2.59607e+05 6.15530e+02 -1.44216e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.70403e+04 -8.71757e+04 3.25810e+05 3.05312e+02 2.46565e+02 Constr. rmsd 3.09855e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10880999 vol min/aver 0.321! load imb.: force 12.4% pme mesh/force 1.122 Step Time 10881000 21762.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44239e+03 2.43574e+04 1.79319e+04 2.09015e+02 3.51153e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59873e+04 -2.53179e+03 -2.58278e+05 6.02083e+02 -1.43768e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54619e+04 -8.83064e+04 3.25800e+05 2.96864e+02 2.47418e+02 Constr. rmsd 3.02960e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10881999 vol min/aver 0.336! load imb.: force 14.4% pme mesh/force 1.116 Step Time 10882000 21764.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50370e+03 2.49207e+04 1.79752e+04 2.07815e+02 3.50213e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58290e+04 -2.79431e+03 -2.58538e+05 5.84433e+02 -1.43809e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59736e+04 -8.78354e+04 3.25821e+05 2.99603e+02 -1.17139e+02 Constr. rmsd 2.97981e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10882999 vol min/aver 0.329! load imb.: force 10.4% pme mesh/force 1.076 Step Time 10883000 21766.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42914e+03 2.45948e+04 1.79841e+04 2.00003e+02 3.48950e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60126e+04 -2.38639e+03 -2.58513e+05 5.67923e+02 -1.43621e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56396e+04 -8.79818e+04 3.25803e+05 2.97815e+02 -7.79301e+01 Constr. rmsd 3.05976e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10883999 vol min/aver 0.339! load imb.: force 11.3% pme mesh/force 1.087 Step Time 10884000 21768.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55391e+03 2.44159e+04 1.80961e+04 2.07792e+02 3.56462e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60651e+04 -2.08315e+03 -2.58994e+05 6.08177e+02 -1.43566e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60113e+04 -8.75544e+04 3.25834e+05 2.99805e+02 1.79615e+02 Constr. rmsd 3.05261e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10884999 vol min/aver 0.305! load imb.: force 10.3% pme mesh/force 1.080 Step Time 10885000 21770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42647e+03 2.45403e+04 1.79924e+04 1.47753e+02 3.34927e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58603e+04 -2.17521e+03 -2.58287e+05 6.09148e+02 -1.43537e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59297e+04 -8.76069e+04 3.25813e+05 2.99368e+02 -3.55236e+02 Constr. rmsd 2.95290e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10885999 vol min/aver 0.292! load imb.: force 9.9% pme mesh/force 1.081 Step Time 10886000 21772.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55250e+03 2.45553e+04 1.80048e+04 1.70272e+02 3.44113e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57979e+04 -1.91375e+03 -2.58872e+05 6.38973e+02 -1.43625e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56067e+04 -8.80184e+04 3.25993e+05 2.97639e+02 7.02190e+01 Constr. rmsd 3.00048e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10886999 vol min/aver 0.300! load imb.: force 14.1% pme mesh/force 1.067 Step Time 10887000 21774.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49072e+03 2.44137e+04 1.78890e+04 1.82340e+02 3.41758e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58113e+04 -2.11134e+03 -2.58266e+05 6.33998e+02 -1.43538e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56687e+04 -8.78696e+04 3.26139e+05 2.97971e+02 6.92849e+02 Constr. rmsd 3.02955e-06 DD step 10887999 vol min/aver 0.324 load imb.: force 12.7% pme mesh/force 1.094 Step Time 10888000 21776.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40509e+03 2.43598e+04 1.79028e+04 1.70550e+02 3.45869e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59196e+04 -2.23367e+03 -2.59106e+05 5.86116e+02 -1.44537e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55849e+04 -8.89519e+04 3.26127e+05 2.97523e+02 -3.51865e+02 Constr. rmsd 3.05834e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10888999 vol min/aver 0.322! load imb.: force 10.4% pme mesh/force 1.112 Step Time 10889000 21778.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57390e+03 2.44871e+04 1.80752e+04 1.85372e+02 3.45058e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58770e+04 -1.78931e+03 -2.59394e+05 6.21320e+02 -1.43913e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54869e+04 -8.84261e+04 3.26202e+05 2.96998e+02 1.31307e+02 Constr. rmsd 2.97945e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10889999 vol min/aver 0.317! load imb.: force 10.5% pme mesh/force 1.047 Step Time 10890000 21780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54233e+03 2.43368e+04 1.79529e+04 1.84247e+02 3.40059e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59796e+04 -2.53838e+03 -2.58835e+05 6.25238e+02 -1.44352e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47263e+04 -8.96258e+04 3.26146e+05 2.92927e+02 -5.35703e+02 Constr. rmsd 2.82829e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10890999 vol min/aver 0.318! load imb.: force 13.5% pme mesh/force 1.112 Step Time 10891000 21782.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61499e+03 2.45330e+04 1.79899e+04 1.58481e+02 3.42711e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60302e+04 -2.56877e+03 -2.58392e+05 6.16243e+02 -1.43590e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59010e+04 -8.76893e+04 3.26203e+05 2.99215e+02 5.46756e+02 Constr. rmsd 2.99899e-06 DD step 10891999 vol min/aver 0.323 load imb.: force 9.5% pme mesh/force 1.123 Step Time 10892000 21784.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47179e+03 2.43758e+04 1.79417e+04 1.82713e+02 3.39696e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61102e+04 -2.05583e+03 -2.59044e+05 5.80402e+02 -1.44040e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52616e+04 -8.87783e+04 3.26165e+05 2.95792e+02 5.31263e+01 Constr. rmsd 2.89645e-06 DD step 10892999 vol min/aver 0.334 load imb.: force 20.7% pme mesh/force 0.992 Step Time 10893000 21786.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59105e+03 2.43949e+04 1.80063e+04 1.72004e+02 3.47225e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60161e+04 -2.14777e+03 -2.58655e+05 5.81033e+02 -1.43569e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52535e+04 -8.83153e+04 3.26181e+05 2.95748e+02 -2.81865e+02 Constr. rmsd 3.03436e-06 DD step 10893999 vol min/aver 0.331 load imb.: force 10.8% pme mesh/force 1.107 Step Time 10894000 21788.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53431e+03 2.45047e+04 1.79569e+04 2.08290e+02 3.39152e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57940e+04 -2.09371e+03 -2.58932e+05 6.08506e+02 -1.44027e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52155e+04 -8.88116e+04 3.26161e+05 2.95545e+02 -1.43858e+02 Constr. rmsd 3.10779e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 10894999 vol min/aver 0.342! load imb.: force 8.4% pme mesh/force 1.106 Step Time 10895000 21790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41860e+03 2.43299e+04 1.80037e+04 1.71790e+02 3.50229e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59502e+04 -2.71799e+03 -2.59326e+05 6.17433e+02 -1.45050e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48502e+04 -9.02001e+04 3.26247e+05 2.93590e+02 -2.57825e+02 Constr. rmsd 2.87675e-06 DD step 10895999 vol min/aver 0.316 load imb.: force 10.3% pme mesh/force 1.101 Step Time 10896000 21792.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45274e+03 2.41567e+04 1.79552e+04 1.77176e+02 3.42583e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59331e+04 -1.90064e+03 -2.59626e+05 5.93440e+02 -1.44833e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44773e+04 -9.03554e+04 3.26388e+05 2.91594e+02 3.63900e+01 Constr. rmsd 2.95286e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10896999 vol min/aver 0.307! load imb.: force 13.0% pme mesh/force 1.088 Step Time 10897000 21794.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36632e+03 2.41981e+04 1.78358e+04 2.18051e+02 3.55156e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59059e+04 -1.98983e+03 -2.59361e+05 6.02640e+02 -1.44673e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49345e+04 -8.97384e+04 3.26421e+05 2.94041e+02 6.00758e+02 Constr. rmsd 2.98054e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10897999 vol min/aver 0.332! load imb.: force 9.6% pme mesh/force 1.117 Step Time 10898000 21796.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38011e+03 2.40600e+04 1.80218e+04 1.46486e+02 3.44140e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59167e+04 -2.23094e+03 -2.59755e+05 6.04260e+02 -1.45415e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56821e+04 -8.97330e+04 3.26534e+05 2.98042e+02 -3.75115e+00 Constr. rmsd 3.00786e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10898999 vol min/aver 0.329! load imb.: force 13.7% pme mesh/force 1.089 Step Time 10899000 21798.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48200e+03 2.45014e+04 1.78948e+04 1.69566e+02 3.40826e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60291e+04 -1.72174e+03 -2.60182e+05 6.39234e+02 -1.44779e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50821e+04 -8.96970e+04 3.26673e+05 2.94831e+02 1.58391e+02 Constr. rmsd 2.94770e-06 DD step 10899999 vol min/aver 0.336 load imb.: force 10.4% pme mesh/force 1.121 Step Time 10900000 21800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48092e+03 2.45391e+04 1.80725e+04 1.78754e+02 3.50167e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60204e+04 -2.63274e+03 -2.58852e+05 6.85680e+02 -1.44006e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56006e+04 -8.84055e+04 3.26668e+05 2.97606e+02 1.64988e+02 Constr. rmsd 3.14616e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10900999 vol min/aver 0.323! load imb.: force 8.6% pme mesh/force 1.091 Step Time 10901000 21802.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43853e+03 2.44290e+04 1.79167e+04 1.79155e+02 3.36978e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59536e+04 -2.64689e+03 -2.59358e+05 6.12433e+02 -1.45105e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60340e+04 -8.90714e+04 3.26729e+05 2.99926e+02 -1.50542e+02 Constr. rmsd 3.05130e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10901999 vol min/aver 0.311! load imb.: force 14.4% pme mesh/force 1.094 Step Time 10902000 21804.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36252e+03 2.45315e+04 1.80781e+04 1.67015e+02 3.52419e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61449e+04 -1.76343e+03 -2.59415e+05 5.78532e+02 -1.43791e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56774e+04 -8.81139e+04 3.26714e+05 2.98018e+02 1.95230e+02 Constr. rmsd 3.01850e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10902999 vol min/aver 0.304! load imb.: force 10.0% pme mesh/force 1.094 Step Time 10903000 21806.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48595e+03 2.44870e+04 1.80479e+04 2.02441e+02 3.45341e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61213e+04 -2.27790e+03 -2.58544e+05 5.63457e+02 -1.43461e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53842e+04 -8.80766e+04 3.26732e+05 2.96448e+02 -3.41453e+02 Constr. rmsd 3.02959e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10903999 vol min/aver 0.307! load imb.: force 8.7% pme mesh/force 1.093 Step Time 10904000 21808.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41357e+03 2.48028e+04 1.78660e+04 1.99547e+02 3.37224e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57080e+04 -3.20513e+03 -2.57984e+05 6.16478e+02 -1.44210e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62352e+04 -8.79750e+04 3.26706e+05 3.01003e+02 -5.66993e+02 Constr. rmsd 3.11805e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10904999 vol min/aver 0.290! load imb.: force 10.1% pme mesh/force 1.094 Step Time 10905000 21810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52889e+03 2.44069e+04 1.79906e+04 1.98087e+02 3.36104e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58656e+04 -2.42545e+03 -2.59164e+05 6.43868e+02 -1.44595e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50456e+04 -8.95491e+04 3.26850e+05 2.94636e+02 -3.49271e+02 Constr. rmsd 3.02921e-06 DD step 10905999 vol min/aver 0.295 load imb.: force 10.4% pme mesh/force 1.106 Step Time 10906000 21812.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46745e+03 2.45998e+04 1.79678e+04 1.80341e+02 3.46413e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61843e+04 -2.49599e+03 -2.58899e+05 6.31880e+02 -1.43899e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56753e+04 -8.82240e+04 3.26890e+05 2.98006e+02 4.01773e+01 Constr. rmsd 3.14108e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10906999 vol min/aver 0.271! load imb.: force 9.4% pme mesh/force 1.106 Step Time 10907000 21814.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68700e+03 2.45192e+04 1.81392e+04 1.78787e+02 3.43079e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59658e+04 -1.85900e+03 -2.59010e+05 6.20574e+02 -1.43328e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53428e+04 -8.79848e+04 3.26765e+05 2.96227e+02 3.68292e+02 Constr. rmsd 2.97624e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10907999 vol min/aver 0.299! load imb.: force 17.9% pme mesh/force 1.017 Step Time 10908000 21816.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47627e+03 2.43623e+04 1.79583e+04 1.51414e+02 3.39790e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60642e+04 -2.38030e+03 -2.58759e+05 6.05807e+02 -1.44123e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49991e+04 -8.91243e+04 3.26827e+05 2.94387e+02 -2.20962e+02 Constr. rmsd 2.84171e-06 DD step 10908999 vol min/aver 0.317 load imb.: force 25.3% pme mesh/force 1.009 Step Time 10909000 21818.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41577e+03 2.44856e+04 1.80373e+04 1.70434e+02 3.50170e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59529e+04 -2.10365e+03 -2.59119e+05 6.54742e+02 -1.44004e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51637e+04 -8.88406e+04 3.27042e+05 2.95268e+02 6.39488e+02 Constr. rmsd 2.97826e-06 DD step 10909999 vol min/aver 0.328 load imb.: force 12.2% pme mesh/force 1.088 Step Time 10910000 21820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45527e+03 2.41234e+04 1.80076e+04 1.52202e+02 3.47347e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59985e+04 -2.56819e+03 -2.58833e+05 6.44443e+02 -1.44546e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44381e+04 -9.01078e+04 3.26946e+05 2.91384e+02 1.35136e+02 Constr. rmsd 2.88778e-06 DD step 10910999 vol min/aver 0.313 load imb.: force 8.8% pme mesh/force 1.084 Step Time 10911000 21822.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44137e+03 2.46196e+04 1.77938e+04 1.86333e+02 3.45239e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58391e+04 -2.88406e+03 -2.58958e+05 5.92014e+02 -1.44918e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46842e+04 -9.02334e+04 3.27021e+05 2.92701e+02 -4.94027e+02 Constr. rmsd 2.87668e-06 DD step 10911999 vol min/aver 0.308 load imb.: force 12.2% pme mesh/force 1.058 Step Time 10912000 21824.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58955e+03 2.43276e+04 1.78985e+04 2.16097e+02 3.40450e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60266e+04 -2.20908e+03 -2.59938e+05 5.79662e+02 -1.45104e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47389e+04 -9.03653e+04 3.27166e+05 2.92994e+02 -4.90354e+02 Constr. rmsd 2.96379e-06 DD step 10912999 vol min/aver 0.319 load imb.: force 10.0% pme mesh/force 1.088 Step Time 10913000 21826.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55787e+03 2.43177e+04 1.81179e+04 1.87189e+02 3.57011e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57575e+04 -2.20107e+03 -2.59876e+05 6.16367e+02 -1.44953e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52803e+04 -8.96724e+04 3.27135e+05 2.95892e+02 4.68640e+02 Constr. rmsd 3.09013e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10913999 vol min/aver 0.308! load imb.: force 8.4% pme mesh/force 1.098 Step Time 10914000 21828.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54467e+03 2.42697e+04 1.80115e+04 1.94106e+02 3.48558e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61111e+04 -1.99717e+03 -2.60118e+05 5.98577e+02 -1.44899e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54274e+04 -8.94721e+04 3.27254e+05 2.96679e+02 2.43047e+02 Constr. rmsd 2.95804e-06 DD step 10914999 vol min/aver 0.296 load imb.: force 9.9% pme mesh/force 1.086 Step Time 10915000 21830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49980e+03 2.39814e+04 1.79274e+04 1.88818e+02 3.49103e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58874e+04 -2.09516e+03 -2.60083e+05 5.91564e+02 -1.45611e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46353e+04 -9.09759e+04 3.27253e+05 2.92440e+02 4.26378e+02 Constr. rmsd 3.04395e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 10915999 vol min/aver 0.289! load imb.: force 9.4% pme mesh/force 1.077 Step Time 10916000 21832.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42200e+03 2.42379e+04 1.79819e+04 1.80874e+02 3.41644e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61826e+04 -2.02989e+03 -2.60184e+05 6.11496e+02 -1.45181e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45188e+04 -9.06618e+04 3.27303e+05 2.91816e+02 2.83579e+02 Constr. rmsd 2.85031e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10916999 vol min/aver 0.277! load imb.: force 10.9% pme mesh/force 1.087 Step Time 10917000 21834.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41607e+03 2.44498e+04 1.78652e+04 1.71196e+02 3.46030e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59918e+04 -2.41196e+03 -2.59595e+05 6.15810e+02 -1.45036e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46287e+04 -9.04077e+04 3.27287e+05 2.92404e+02 2.85672e+02 Constr. rmsd 3.00167e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10917999 vol min/aver 0.292! load imb.: force 8.8% pme mesh/force 1.080 Step Time 10918000 21836.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.19348e+03 2.39990e+04 1.78056e+04 1.63925e+02 3.40470e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58324e+04 -2.29344e+03 -2.59370e+05 5.94276e+02 -1.45670e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51247e+04 -9.05455e+04 3.27068e+05 2.95059e+02 1.45275e+02 Constr. rmsd 2.99425e-06 DD step 10918999 vol min/aver 0.282 load imb.: force 9.8% pme mesh/force 1.150 Step Time 10919000 21838.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51543e+03 2.44543e+04 1.79519e+04 1.50524e+02 3.27252e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57046e+04 -2.83767e+03 -2.58180e+05 6.40104e+02 -1.44328e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51674e+04 -8.91603e+04 3.27173e+05 2.95288e+02 -6.25999e+02 Constr. rmsd 3.16253e-06 DD step 10919999 vol min/aver 0.260 load imb.: force 13.5% pme mesh/force 1.067 Step Time 10920000 21840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41858e+03 2.39222e+04 1.79615e+04 1.86036e+02 3.48125e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60878e+04 -2.31172e+03 -2.58807e+05 6.37398e+02 -1.44424e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61399e+04 -8.82845e+04 3.27142e+05 3.00493e+02 2.63249e+02 Constr. rmsd 3.09391e-06 DD step 10920999 vol min/aver 0.275 load imb.: force 8.5% pme mesh/force 1.132 Step Time 10921000 21842.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45042e+03 2.41366e+04 1.81090e+04 2.04502e+02 3.41421e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56639e+04 -2.76573e+03 -2.57593e+05 6.51829e+02 -1.43729e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.67823e+04 -8.69462e+04 3.27072e+05 3.03932e+02 -3.99173e+01 Constr. rmsd 3.15489e-06 DD step 10921999 vol min/aver 0.294 load imb.: force 10.7% pme mesh/force 1.087 Step Time 10922000 21844.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44364e+03 2.43826e+04 1.80425e+04 2.09377e+02 3.61859e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58422e+04 -2.94550e+03 -2.58261e+05 5.89121e+02 -1.44078e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53969e+04 -8.86813e+04 3.27361e+05 2.96516e+02 8.89808e+01 Constr. rmsd 3.01538e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10922999 vol min/aver 0.279! load imb.: force 8.7% pme mesh/force 1.169 Step Time 10923000 21846.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68959e+03 2.42284e+04 1.78731e+04 1.71853e+02 3.39291e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60025e+04 -2.57723e+03 -2.58732e+05 6.75116e+02 -1.44276e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.66281e+04 -8.76474e+04 3.27286e+05 3.03106e+02 -1.51784e+02 Constr. rmsd 3.18664e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10923999 vol min/aver 0.270! load imb.: force 12.6% pme mesh/force 1.117 Step Time 10924000 21848.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50409e+03 2.38806e+04 1.79825e+04 1.78829e+02 3.46275e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57219e+04 -2.23652e+03 -2.58722e+05 6.22544e+02 -1.44605e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54939e+04 -8.91115e+04 3.27409e+05 2.97035e+02 1.59324e+02 Constr. rmsd 3.10213e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10924999 vol min/aver 0.276! load imb.: force 10.7% pme mesh/force 1.177 Step Time 10925000 21850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52446e+03 2.44995e+04 1.78310e+04 2.09103e+02 3.37836e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57047e+04 -2.62536e+03 -2.58213e+05 6.74001e+02 -1.44017e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58180e+04 -8.81991e+04 3.27282e+05 2.98770e+02 -2.69621e+02 Constr. rmsd 3.04230e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10925999 vol min/aver 0.261! load imb.: force 11.2% pme mesh/force 1.103 Step Time 10926000 21852.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54275e+03 2.45508e+04 1.80395e+04 2.07782e+02 3.37188e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55112e+04 -2.79722e+03 -2.57269e+05 5.99595e+02 -1.43243e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55539e+04 -8.76886e+04 3.27310e+05 2.97356e+02 -2.40300e+01 Constr. rmsd 3.00662e-06 DD step 10926999 vol min/aver 0.255 load imb.: force 13.4% pme mesh/force 1.100 Step Time 10927000 21854.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50892e+03 2.45177e+04 1.80109e+04 2.03206e+02 3.28246e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56550e+04 -2.72138e+03 -2.57835e+05 6.61611e+02 -1.43716e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59007e+04 -8.78156e+04 3.27313e+05 2.99212e+02 -6.41596e+02 Constr. rmsd 3.03479e-06 DD step 10927999 vol min/aver 0.249 load imb.: force 10.0% pme mesh/force 1.118 Step Time 10928000 21856.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52342e+03 2.40977e+04 1.81398e+04 1.54096e+02 3.43727e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57862e+04 -2.38959e+03 -2.58600e+05 6.19998e+02 -1.44231e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52415e+04 -8.89892e+04 3.27477e+05 2.95685e+02 -3.73740e+02 Constr. rmsd 2.95695e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10928999 vol min/aver 0.274! load imb.: force 11.6% pme mesh/force 1.071 Step Time 10929000 21858.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36435e+03 2.42448e+04 1.79799e+04 1.90991e+02 3.43983e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58482e+04 -2.67969e+03 -2.57914e+05 5.87072e+02 -1.43939e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52187e+04 -8.87198e+04 3.27415e+05 2.95562e+02 -2.71581e+02 Constr. rmsd 3.00689e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10929999 vol min/aver 0.254! load imb.: force 11.0% pme mesh/force 1.094 Step Time 10930000 21860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47532e+03 2.42195e+04 1.78355e+04 1.63001e+02 3.43776e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58804e+04 -2.59285e+03 -2.58612e+05 6.21476e+02 -1.44572e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57796e+04 -8.87923e+04 3.27498e+05 2.98565e+02 -1.75349e+02 Constr. rmsd 3.00068e-06 DD step 10930999 vol min/aver 0.277 load imb.: force 9.6% pme mesh/force 1.080 Step Time 10931000 21862.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40667e+03 2.44303e+04 1.80278e+04 1.62923e+02 3.50944e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57653e+04 -2.54529e+03 -2.58581e+05 6.09978e+02 -1.44214e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52889e+04 -8.89249e+04 3.27663e+05 2.95938e+02 1.56148e+02 Constr. rmsd 3.04587e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10931999 vol min/aver 0.274! load imb.: force 10.2% pme mesh/force 1.109 Step Time 10932000 21864.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42121e+03 2.41318e+04 1.80670e+04 1.74355e+02 3.47851e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58018e+04 -2.91489e+03 -2.58555e+05 5.79175e+02 -1.44816e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60477e+04 -8.87682e+04 3.27799e+05 3.00000e+02 -1.11886e+01 Constr. rmsd 2.99958e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10932999 vol min/aver 0.293! load imb.: force 10.5% pme mesh/force 1.110 Step Time 10933000 21866.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36041e+03 2.39914e+04 1.81565e+04 1.82193e+02 3.45439e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59625e+04 -2.52126e+03 -2.59012e+05 6.04468e+02 -1.44821e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57844e+04 -8.90368e+04 3.27707e+05 2.98590e+02 3.42152e+02 Constr. rmsd 3.08092e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10933999 vol min/aver 0.306! load imb.: force 9.4% pme mesh/force 1.080 Step Time 10934000 21868.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69462e+03 2.41617e+04 1.79894e+04 2.11443e+02 3.46253e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56766e+04 -2.27740e+03 -2.58784e+05 6.09721e+02 -1.44255e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61207e+04 -8.81343e+04 3.27888e+05 3.00390e+02 2.60984e+02 Constr. rmsd 3.00876e-06 DD step 10934999 vol min/aver 0.319 load imb.: force 12.9% pme mesh/force 1.089 Step Time 10935000 21870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54760e+03 2.42441e+04 1.80050e+04 2.09726e+02 3.30536e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58518e+04 -2.00901e+03 -2.59565e+05 6.36472e+02 -1.44774e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57173e+04 -8.90569e+04 3.27975e+05 2.98231e+02 -7.80194e+01 Constr. rmsd 3.08731e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10935999 vol min/aver 0.334! load imb.: force 10.2% pme mesh/force 1.115 Step Time 10936000 21872.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54491e+03 2.47914e+04 1.78964e+04 1.80136e+02 3.43036e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56943e+04 -2.80916e+03 -2.58077e+05 6.31056e+02 -1.43717e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56317e+04 -8.80857e+04 3.27979e+05 2.97773e+02 -1.99653e+02 Constr. rmsd 3.00741e-06 DD step 10936999 vol min/aver 0.314 load imb.: force 8.7% pme mesh/force 1.082 Step Time 10937000 21874.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34740e+03 2.45646e+04 1.79731e+04 2.20636e+02 3.58944e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58176e+04 -1.84606e+03 -2.59798e+05 6.14638e+02 -1.44516e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58422e+04 -8.86741e+04 3.28122e+05 2.98899e+02 4.01414e+02 Constr. rmsd 3.01315e-06 DD step 10937999 vol min/aver 0.319 load imb.: force 10.8% pme mesh/force 1.082 Step Time 10938000 21876.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59754e+03 2.41013e+04 1.80812e+04 2.09001e+02 3.40524e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57226e+04 -3.22132e+03 -2.58674e+05 6.01264e+02 -1.45177e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53305e+04 -8.98466e+04 3.28030e+05 2.96161e+02 -4.81524e+02 Constr. rmsd 3.02640e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10938999 vol min/aver 0.316! load imb.: force 8.2% pme mesh/force 1.094 Step Time 10939000 21878.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46758e+03 2.42998e+04 1.80577e+04 1.95550e+02 3.39271e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56370e+04 -2.73023e+03 -2.59041e+05 6.10182e+02 -1.45111e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52053e+04 -8.99055e+04 3.28279e+05 2.95491e+02 -9.03374e+01 Constr. rmsd 3.08062e-06 DD step 10939999 vol min/aver 0.305 load imb.: force 9.8% pme mesh/force 1.107 Step Time 10940000 21880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61235e+03 2.39192e+04 1.80195e+04 1.78261e+02 3.48547e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58341e+04 -2.34588e+03 -2.59611e+05 5.90388e+02 -1.45318e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56437e+04 -8.96741e+04 3.28430e+05 2.97837e+02 -1.16493e+01 Constr. rmsd 2.91104e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10940999 vol min/aver 0.292! load imb.: force 8.5% pme mesh/force 1.095 Step Time 10941000 21882.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42981e+03 2.45264e+04 1.80593e+04 2.35522e+02 3.48498e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56020e+04 -2.69193e+03 -2.58597e+05 6.23781e+02 -1.44327e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54632e+04 -8.88639e+04 3.28274e+05 2.96871e+02 6.22572e+01 Constr. rmsd 3.10392e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10941999 vol min/aver 0.303! load imb.: force 10.5% pme mesh/force 1.108 Step Time 10942000 21884.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32698e+03 2.40216e+04 1.79812e+04 1.59320e+02 3.49138e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57660e+04 -2.13603e+03 -2.59574e+05 6.38322e+02 -1.45325e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50052e+04 -9.03200e+04 3.28304e+05 2.94419e+02 1.72988e+02 Constr. rmsd 2.99793e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10942999 vol min/aver 0.318! load imb.: force 11.8% pme mesh/force 1.107 Step Time 10943000 21886.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31595e+03 2.42077e+04 1.79271e+04 1.83125e+02 3.40880e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56599e+04 -2.99533e+03 -2.58837e+05 6.28935e+02 -1.45500e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55516e+04 -8.99487e+04 3.28341e+05 2.97344e+02 -6.44311e+01 Constr. rmsd 2.90614e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10943999 vol min/aver 0.317! load imb.: force 9.3% pme mesh/force 1.121 Step Time 10944000 21888.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56293e+03 2.39978e+04 1.81209e+04 1.52365e+02 3.44831e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57150e+04 -2.39321e+03 -2.59274e+05 6.11993e+02 -1.45058e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45764e+04 -9.04818e+04 3.28374e+05 2.92124e+02 2.09338e+02 Constr. rmsd 2.97932e-06 DD step 10944999 vol min/aver 0.307 load imb.: force 11.2% pme mesh/force 1.092 Step Time 10945000 21890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53723e+03 2.43298e+04 1.80082e+04 1.86206e+02 3.49036e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59304e+04 -2.49838e+03 -2.58839e+05 6.35173e+02 -1.44220e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48465e+04 -8.93740e+04 3.28430e+05 2.93570e+02 -4.04613e+01 Constr. rmsd 2.97410e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10945999 vol min/aver 0.324! load imb.: force 9.6% pme mesh/force 1.095 Step Time 10946000 21892.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49009e+03 2.42839e+04 1.81363e+04 1.44732e+02 3.38824e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57448e+04 -2.22638e+03 -2.59427e+05 5.89078e+02 -1.44876e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55694e+04 -8.93067e+04 3.28385e+05 2.97440e+02 -4.00253e+02 Constr. rmsd 2.98593e-06 DD step 10946999 vol min/aver 0.327 load imb.: force 16.2% pme mesh/force 1.103 Step Time 10947000 21894.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42219e+03 2.42787e+04 1.80673e+04 1.75011e+02 3.49916e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56482e+04 -2.32493e+03 -2.58668e+05 6.05804e+02 -1.44297e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58364e+04 -8.84605e+04 3.28452e+05 2.98869e+02 2.98391e+02 Constr. rmsd 3.05206e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10947999 vol min/aver 0.306! load imb.: force 12.2% pme mesh/force 1.115 Step Time 10948000 21896.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61676e+03 2.43728e+04 1.78220e+04 2.37855e+02 3.44032e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58050e+04 -2.25925e+03 -2.59010e+05 5.95512e+02 -1.44379e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52138e+04 -8.91653e+04 3.28369e+05 2.95536e+02 -2.50128e+02 Constr. rmsd 3.04399e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10948999 vol min/aver 0.309! load imb.: force 8.0% pme mesh/force 1.096 Step Time 10949000 21898.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36506e+03 2.37739e+04 1.78991e+04 1.83095e+02 3.48161e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58831e+04 -2.58515e+03 -2.59281e+05 6.05802e+02 -1.45675e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52410e+04 -9.04340e+04 3.28379e+05 2.95682e+02 -2.10355e+02 Constr. rmsd 2.92772e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10949999 vol min/aver 0.322! load imb.: force 10.7% pme mesh/force 1.135 Step Time 10950000 21900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61628e+03 2.40682e+04 1.80730e+04 1.84241e+02 3.47221e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58869e+04 -2.26925e+03 -2.59236e+05 6.05231e+02 -1.44600e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49035e+04 -8.96961e+04 3.28464e+05 2.93875e+02 -4.34107e+01 Constr. rmsd 3.03036e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10950999 vol min/aver 0.323! load imb.: force 10.5% pme mesh/force 1.117 Step Time 10951000 21902.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48195e+03 2.42142e+04 1.80767e+04 1.46477e+02 3.40299e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56896e+04 -2.80747e+03 -2.58342e+05 6.50875e+02 -1.44487e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54958e+04 -8.89912e+04 3.28523e+05 2.97045e+02 2.84918e+02 Constr. rmsd 3.03570e-06 DD step 10951999 vol min/aver 0.315 load imb.: force 13.7% pme mesh/force 1.125 Step Time 10952000 21904.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35406e+03 2.45872e+04 1.79445e+04 1.70223e+02 3.39458e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56070e+04 -2.15715e+03 -2.59351e+05 5.96397e+02 -1.44854e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55821e+04 -8.92720e+04 3.28558e+05 2.97507e+02 -9.99624e+00 Constr. rmsd 3.05592e-06 DD step 10952999 vol min/aver 0.323 load imb.: force 10.9% pme mesh/force 1.115 Step Time 10953000 21906.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48985e+03 2.43972e+04 1.80342e+04 1.90019e+02 3.50414e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58574e+04 -2.74253e+03 -2.59474e+05 6.00736e+02 -1.45143e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53028e+04 -8.98398e+04 3.28747e+05 2.96012e+02 -1.94532e+02 Constr. rmsd 3.05917e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10953999 vol min/aver 0.323! load imb.: force 9.5% pme mesh/force 1.116 Step Time 10954000 21908.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54841e+03 2.40073e+04 1.78760e+04 1.74088e+02 3.41876e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57750e+04 -1.99249e+03 -2.60315e+05 5.76333e+02 -1.45932e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49363e+04 -9.09955e+04 3.28762e+05 2.94050e+02 -2.49843e+02 Constr. rmsd 2.94651e-06 DD step 10954999 vol min/aver 0.352 load imb.: force 8.3% pme mesh/force 1.110 Step Time 10955000 21910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.74127e+03 2.42771e+04 1.79432e+04 1.77114e+02 3.44516e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58657e+04 -2.69889e+03 -2.58801e+05 6.27229e+02 -1.44423e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53585e+04 -8.90643e+04 3.28868e+05 2.96310e+02 -1.05107e+02 Constr. rmsd 2.97192e-06 DD step 10955999 vol min/aver 0.328 load imb.: force 9.7% pme mesh/force 1.099 Step Time 10956000 21912.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50505e+03 2.38506e+04 1.79276e+04 2.12987e+02 3.55685e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58208e+04 -2.33137e+03 -2.59510e+05 5.87805e+02 -1.45380e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55431e+04 -8.98370e+04 3.28866e+05 2.97298e+02 4.80439e+02 Constr. rmsd 3.02207e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10956999 vol min/aver 0.339! load imb.: force 11.8% pme mesh/force 1.097 Step Time 10957000 21914.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49908e+03 2.40748e+04 1.79696e+04 1.54636e+02 3.46366e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58964e+04 -1.97958e+03 -2.59921e+05 6.25750e+02 -1.45217e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50010e+04 -9.02161e+04 3.28994e+05 2.94397e+02 3.13088e+02 Constr. rmsd 3.06893e-06 DD step 10957999 vol min/aver 0.339 load imb.: force 8.7% pme mesh/force 1.090 Step Time 10958000 21916.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40567e+03 2.39728e+04 1.79480e+04 1.79489e+02 3.30642e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54753e+04 -2.09302e+03 -2.59317e+05 5.97722e+02 -1.45525e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51729e+04 -9.03522e+04 3.28997e+05 2.95317e+02 -1.69136e+02 Constr. rmsd 3.05534e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10958999 vol min/aver 0.318! load imb.: force 13.8% pme mesh/force 1.107 Step Time 10959000 21918.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34181e+03 2.41536e+04 1.80180e+04 1.94387e+02 3.46742e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57325e+04 -2.83444e+03 -2.58364e+05 5.89125e+02 -1.44702e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51579e+04 -8.95441e+04 3.28890e+05 2.95237e+02 -1.10453e+02 Constr. rmsd 2.92803e-06 DD step 10959999 vol min/aver 0.273 load imb.: force 10.9% pme mesh/force 1.067 Step Time 10960000 21920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61576e+03 2.45729e+04 1.80863e+04 2.21295e+02 3.49823e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57584e+04 -2.57456e+03 -2.58831e+05 6.02375e+02 -1.44050e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41079e+04 -8.99419e+04 3.29092e+05 2.89617e+02 -3.11967e+02 Constr. rmsd 2.86921e-06 DD step 10960999 vol min/aver 0.275 load imb.: force 8.9% pme mesh/force 1.085 Step Time 10961000 21922.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39805e+03 2.43520e+04 1.80176e+04 1.87893e+02 3.35582e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56977e+04 -2.55071e+03 -2.58801e+05 5.67927e+02 -1.44775e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46143e+04 -9.01606e+04 3.28998e+05 2.92327e+02 1.76974e+02 Constr. rmsd 2.91543e-06 DD step 10961999 vol min/aver 0.287 load imb.: force 9.0% pme mesh/force 1.099 Step Time 10962000 21924.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42253e+03 2.43851e+04 1.78517e+04 1.69382e+02 3.32236e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57068e+04 -2.51247e+03 -2.59618e+05 6.24349e+02 -1.45649e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47949e+04 -9.08538e+04 3.29165e+05 2.93294e+02 -1.02938e+01 Constr. rmsd 2.92683e-06 Writing checkpoint, step 10962900 at Thu Mar 9 15:05:43 2023 DD step 10962999 vol min/aver 0.281 load imb.: force 8.7% pme mesh/force 1.036 Step Time 10963000 21926.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58308e+03 2.39961e+04 1.80915e+04 1.97143e+02 3.42410e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57896e+04 -1.86930e+03 -2.59826e+05 6.21802e+02 -1.44992e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55084e+04 -8.94837e+04 3.29191e+05 2.97113e+02 -4.17711e+02 Constr. rmsd 2.97458e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 10963999 vol min/aver 0.302! load imb.: force 9.3% pme mesh/force 1.109 Step Time 10964000 21928.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54055e+03 2.42427e+04 1.80170e+04 1.49326e+02 3.39191e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59154e+04 -2.64787e+03 -2.59034e+05 6.29323e+02 -1.44796e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57246e+04 -8.90710e+04 3.29178e+05 2.98270e+02 3.33935e+02 Constr. rmsd 3.05482e-06 DD step 10964999 vol min/aver 0.311 load imb.: force 11.5% pme mesh/force 1.077 Step Time 10965000 21930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50457e+03 2.44466e+04 1.80549e+04 1.90801e+02 3.34535e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58673e+04 -2.60328e+03 -2.58560e+05 6.30422e+02 -1.44123e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57558e+04 -8.83672e+04 3.29286e+05 2.98437e+02 -2.80092e+02 Constr. rmsd 3.17464e-06 DD step 10965999 vol min/aver 0.312 load imb.: force 7.4% pme mesh/force 1.124 Step Time 10966000 21932.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63706e+03 2.45001e+04 1.79805e+04 1.98130e+02 3.46114e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62728e+04 -2.21211e+03 -2.59258e+05 5.88960e+02 -1.43831e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56523e+04 -8.81788e+04 3.29445e+05 2.97883e+02 5.02231e+02 Constr. rmsd 3.00429e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10966999 vol min/aver 0.298! load imb.: force 12.6% pme mesh/force 1.097 Step Time 10967000 21934.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36619e+03 2.40596e+04 1.78511e+04 1.98378e+02 3.50484e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60472e+04 -1.87649e+03 -2.59322e+05 6.06833e+02 -1.44564e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52996e+04 -8.92648e+04 3.29348e+05 2.95995e+02 6.82185e+02 Constr. rmsd 2.94862e-06 DD step 10967999 vol min/aver 0.304 load imb.: force 13.4% pme mesh/force 1.119 Step Time 10968000 21936.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36976e+03 2.43561e+04 1.80099e+04 1.75691e+02 3.34649e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57660e+04 -2.65952e+03 -2.58433e+05 6.10577e+02 -1.44458e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53455e+04 -8.91124e+04 3.29436e+05 2.96241e+02 1.02953e+02 Constr. rmsd 2.98894e-06 DD step 10968999 vol min/aver 0.304 load imb.: force 9.4% pme mesh/force 1.062 Step Time 10969000 21938.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56983e+03 2.43892e+04 1.79785e+04 2.00486e+02 3.56992e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58186e+04 -2.59337e+03 -2.58425e+05 5.93918e+02 -1.43898e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52830e+04 -8.86149e+04 3.29359e+05 2.95906e+02 8.06843e+01 Constr. rmsd 2.95624e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10969999 vol min/aver 0.306! load imb.: force 10.7% pme mesh/force 1.089 Step Time 10970000 21940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29464e+03 2.45324e+04 1.78499e+04 2.08375e+02 3.59494e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60618e+04 -1.80585e+03 -2.59463e+05 6.48674e+02 -1.44078e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49226e+04 -8.91551e+04 3.29404e+05 2.93978e+02 4.56974e+02 Constr. rmsd 3.00490e-06 DD step 10970999 vol min/aver 0.318 load imb.: force 9.8% pme mesh/force 1.105 Step Time 10971000 21942.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40562e+03 2.44268e+04 1.79637e+04 1.95575e+02 3.35446e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58605e+04 -2.56814e+03 -2.58453e+05 6.17695e+02 -1.44197e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52330e+04 -8.89639e+04 3.29306e+05 2.95639e+02 -2.36244e+02 Constr. rmsd 2.95597e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10971999 vol min/aver 0.317! load imb.: force 7.4% pme mesh/force 1.132 Step Time 10972000 21944.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57819e+03 2.41792e+04 1.79295e+04 1.71268e+02 3.49977e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60746e+04 -2.99209e+03 -2.58438e+05 5.94904e+02 -1.44403e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53961e+04 -8.90068e+04 3.29393e+05 2.96512e+02 -2.93216e+01 Constr. rmsd 3.04545e-06 DD step 10972999 vol min/aver 0.300 load imb.: force 11.6% pme mesh/force 1.108 Step Time 10973000 21946.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42836e+03 2.45638e+04 1.79122e+04 1.60308e+02 3.47655e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59702e+04 -3.05033e+03 -2.58840e+05 6.35167e+02 -1.44743e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49959e+04 -8.97476e+04 3.29603e+05 2.94370e+02 1.02856e+02 Constr. rmsd 2.93664e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10973999 vol min/aver 0.305! load imb.: force 9.3% pme mesh/force 1.093 Step Time 10974000 21948.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63979e+03 2.43706e+04 1.79574e+04 1.87429e+02 3.31546e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55978e+04 -2.87678e+03 -2.58175e+05 5.70966e+02 -1.44412e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61232e+04 -8.82893e+04 3.29527e+05 3.00404e+02 -1.33151e+02 Constr. rmsd 3.06132e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 10974999 vol min/aver 0.291! load imb.: force 10.5% pme mesh/force 1.119 Step Time 10975000 21950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62189e+03 2.38716e+04 1.80925e+04 1.70181e+02 3.46230e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57915e+04 -2.33362e+03 -2.58648e+05 5.98550e+02 -1.44373e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63979e+04 -8.79752e+04 3.29501e+05 3.01874e+02 -1.44772e+02 Constr. rmsd 2.94413e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 10975999 vol min/aver 0.305! load imb.: force 13.6% pme mesh/force 1.110 Step Time 10976000 21952.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44458e+03 2.41027e+04 1.81374e+04 1.84954e+02 3.41558e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57987e+04 -2.60335e+03 -2.58267e+05 6.12728e+02 -1.44174e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55440e+04 -8.86301e+04 3.29431e+05 2.97304e+02 -3.60959e+02 Constr. rmsd 2.98980e-06 DD step 10976999 vol min/aver 0.305 load imb.: force 11.1% pme mesh/force 1.080 Step Time 10977000 21954.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37353e+03 2.44776e+04 1.80203e+04 2.08004e+02 3.40428e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60427e+04 -2.74023e+03 -2.58873e+05 5.83776e+02 -1.44503e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51908e+04 -8.93127e+04 3.29645e+05 2.95413e+02 9.85926e+01 Constr. rmsd 2.84276e-06 DD step 10977999 vol min/aver 0.297 load imb.: force 11.3% pme mesh/force 1.078 Step Time 10978000 21956.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47431e+03 2.44254e+04 1.79799e+04 1.85472e+02 3.42432e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59343e+04 -3.12669e+03 -2.58207e+05 6.03279e+02 -1.44306e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50197e+04 -8.92867e+04 3.29811e+05 2.94497e+02 -2.72124e+02 Constr. rmsd 2.96466e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10978999 vol min/aver 0.288! load imb.: force 11.5% pme mesh/force 1.099 Step Time 10979000 21958.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41520e+03 2.45512e+04 1.81075e+04 1.91326e+02 3.45437e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57782e+04 -2.04431e+03 -2.58804e+05 5.79609e+02 -1.43771e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52400e+04 -8.85308e+04 3.29696e+05 2.95676e+02 -3.15735e+00 Constr. rmsd 3.02952e-06 DD step 10979999 vol min/aver 0.292 load imb.: force 11.3% pme mesh/force 1.091 Step Time 10980000 21960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.74993e+03 2.41617e+04 1.79289e+04 1.68607e+02 3.37462e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58123e+04 -2.90769e+03 -2.58087e+05 5.96881e+02 -1.44202e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58274e+04 -8.83746e+04 3.29598e+05 2.98820e+02 -1.53179e+02 Constr. rmsd 2.97949e-06 DD step 10980999 vol min/aver 0.287 load imb.: force 9.8% pme mesh/force 1.078 Step Time 10981000 21962.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40215e+03 2.40685e+04 1.80223e+04 1.85267e+02 3.48769e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57913e+04 -2.44675e+03 -2.59291e+05 6.25538e+02 -1.45155e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51269e+04 -9.00285e+04 3.29687e+05 2.95071e+02 1.48317e+02 Constr. rmsd 2.95392e-06 DD step 10981999 vol min/aver 0.295 load imb.: force 9.3% pme mesh/force 1.062 Step Time 10982000 21964.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43194e+03 2.40377e+04 1.81786e+04 1.44069e+02 3.48745e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58192e+04 -2.12702e+03 -2.59132e+05 6.07270e+02 -1.44553e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57410e+04 -8.88122e+04 3.29792e+05 2.98358e+02 3.20311e+02 Constr. rmsd 2.94240e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10982999 vol min/aver 0.294! load imb.: force 10.0% pme mesh/force 1.113 Step Time 10983000 21966.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48727e+03 2.44520e+04 1.81887e+04 1.85678e+02 3.48517e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60154e+04 -2.19846e+03 -2.58622e+05 5.89124e+02 -1.43417e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57700e+04 -8.76470e+04 3.29795e+05 2.98513e+02 1.13026e+02 Constr. rmsd 3.06002e-06 DD step 10983999 vol min/aver 0.284 load imb.: force 9.5% pme mesh/force 1.093 Step Time 10984000 21968.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55724e+03 2.43241e+04 1.78450e+04 1.84956e+02 3.39115e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59452e+04 -2.60780e+03 -2.57847e+05 5.65207e+02 -1.43642e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53556e+04 -8.82862e+04 3.29778e+05 2.96295e+02 1.95682e+02 Constr. rmsd 3.04337e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10984999 vol min/aver 0.305! load imb.: force 9.5% pme mesh/force 1.076 Step Time 10985000 21970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52303e+03 2.40976e+04 1.79084e+04 1.85577e+02 3.47505e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59004e+04 -2.99009e+03 -2.57806e+05 5.44759e+02 -1.44161e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48856e+04 -8.92759e+04 3.29885e+05 2.93779e+02 -1.86141e+02 Constr. rmsd 2.98765e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 10985999 vol min/aver 0.314! load imb.: force 8.7% pme mesh/force 1.102 Step Time 10986000 21972.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68249e+03 2.43705e+04 1.80743e+04 1.90615e+02 3.47556e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61608e+04 -2.78984e+03 -2.57988e+05 6.39511e+02 -1.43184e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57974e+04 -8.73863e+04 3.29755e+05 2.98660e+02 7.72281e+01 Constr. rmsd 3.09183e-06 DD step 10986999 vol min/aver 0.304 load imb.: force 8.6% pme mesh/force 1.051 Step Time 10987000 21974.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44564e+03 2.44095e+04 1.79577e+04 1.58651e+02 3.44790e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58350e+04 -2.96894e+03 -2.58414e+05 5.95627e+02 -1.44533e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49341e+04 -8.95993e+04 3.29982e+05 2.94039e+02 -1.85943e+02 Constr. rmsd 2.91613e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10987999 vol min/aver 0.320! load imb.: force 8.8% pme mesh/force 1.126 Step Time 10988000 21976.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40905e+03 2.44775e+04 1.80976e+04 1.94722e+02 3.36689e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58746e+04 -3.24736e+03 -2.57994e+05 6.07836e+02 -1.44213e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54558e+04 -8.87577e+04 3.29990e+05 2.96831e+02 -9.28269e+01 Constr. rmsd 3.09779e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10988999 vol min/aver 0.319! load imb.: force 9.0% pme mesh/force 1.104 Step Time 10989000 21978.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35421e+03 2.44003e+04 1.81475e+04 1.92697e+02 3.45017e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58046e+04 -1.91833e+03 -2.59504e+05 5.77720e+02 -1.44496e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52087e+04 -8.92868e+04 3.29938e+05 2.95509e+02 5.10316e+01 Constr. rmsd 3.03752e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10989999 vol min/aver 0.318! load imb.: force 10.3% pme mesh/force 1.120 Step Time 10990000 21980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53265e+03 2.36634e+04 1.82300e+04 1.94915e+02 3.48942e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59598e+04 -2.34286e+03 -2.59073e+05 6.04195e+02 -1.44742e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51407e+04 -8.96011e+04 3.29932e+05 2.95145e+02 -1.70635e+02 Constr. rmsd 3.07028e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10990999 vol min/aver 0.338! load imb.: force 10.8% pme mesh/force 1.067 Step Time 10991000 21982.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49240e+03 2.42855e+04 1.80097e+04 1.74350e+02 3.43440e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57647e+04 -2.16980e+03 -2.59422e+05 5.76246e+02 -1.44854e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53190e+04 -8.95350e+04 3.29911e+05 2.96099e+02 -5.71132e+01 Constr. rmsd 3.06205e-06 DD step 10991999 vol min/aver 0.305 load imb.: force 14.6% pme mesh/force 1.117 Step Time 10992000 21984.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49244e+03 2.44898e+04 1.81858e+04 1.63910e+02 3.35897e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57634e+04 -2.10726e+03 -2.58511e+05 6.45556e+02 -1.43519e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61385e+04 -8.73801e+04 3.29906e+05 3.00485e+02 -9.68423e+01 Constr. rmsd 2.96676e-06 DD step 10992999 vol min/aver 0.302 load imb.: force 10.8% pme mesh/force 1.085 Step Time 10993000 21986.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54983e+03 2.43689e+04 1.80701e+04 1.79393e+02 3.49892e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58973e+04 -2.52220e+03 -2.58051e+05 6.36862e+02 -1.43372e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58439e+04 -8.75281e+04 3.29925e+05 2.98908e+02 -3.36166e+02 Constr. rmsd 2.99529e-06 DD step 10993999 vol min/aver 0.303 load imb.: force 9.9% pme mesh/force 1.101 Step Time 10994000 21988.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53778e+03 2.40582e+04 1.80662e+04 1.79489e+02 3.34238e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59189e+04 -1.99878e+03 -2.59206e+05 5.96251e+02 -1.44505e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56003e+04 -8.89051e+04 3.30073e+05 2.97605e+02 4.09623e+01 Constr. rmsd 2.98559e-06 DD step 10994999 vol min/aver 0.301 load imb.: force 10.3% pme mesh/force 1.088 Step Time 10995000 21990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55572e+03 2.42721e+04 1.79557e+04 1.83082e+02 3.47944e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59830e+04 -2.24721e+03 -2.58867e+05 6.25895e+02 -1.44059e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57604e+04 -8.82990e+04 3.30174e+05 2.98462e+02 2.87458e+02 Constr. rmsd 3.12222e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10995999 vol min/aver 0.294! load imb.: force 9.0% pme mesh/force 1.080 Step Time 10996000 21992.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53232e+03 2.44462e+04 1.80453e+04 2.09682e+02 3.46710e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57101e+04 -1.81363e+03 -2.59509e+05 6.01117e+02 -1.44311e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45377e+04 -8.97730e+04 3.30259e+05 2.91917e+02 -1.88776e+02 Constr. rmsd 3.01425e-06 DD step 10996999 vol min/aver 0.285 load imb.: force 12.8% pme mesh/force 1.099 Step Time 10997000 21994.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36911e+03 2.42830e+04 1.80360e+04 1.57453e+02 3.34290e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59207e+04 -3.02374e+03 -2.57886e+05 5.62976e+02 -1.44238e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54921e+04 -8.87454e+04 3.30207e+05 2.97026e+02 -3.84358e+02 Constr. rmsd 3.06381e-06 DD step 10997999 vol min/aver 0.301 load imb.: force 10.2% pme mesh/force 1.116 Step Time 10998000 21996.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49045e+03 2.42865e+04 1.80803e+04 1.90117e+02 3.37755e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59139e+04 -2.50279e+03 -2.59280e+05 5.98847e+02 -1.44845e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54783e+04 -8.93670e+04 3.30319e+05 2.96952e+02 -1.91911e+02 Constr. rmsd 3.03601e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10998999 vol min/aver 0.295! load imb.: force 8.6% pme mesh/force 1.093 Step Time 10999000 21998.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64804e+03 2.45436e+04 1.80881e+04 1.94419e+02 3.56386e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59607e+04 -2.08738e+03 -2.58685e+05 6.12535e+02 -1.43161e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58155e+04 -8.73458e+04 3.30436e+05 2.98756e+02 3.51312e+02 Constr. rmsd 3.00119e-06 DD step 10999999 vol min/aver 0.293 load imb.: force 14.9% pme mesh/force 1.011 Step Time 11000000 22000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46922e+03 2.49047e+04 1.79521e+04 2.05847e+02 3.43052e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58879e+04 -3.37962e+03 -2.57086e+05 6.25037e+02 -1.42990e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57006e+04 -8.72897e+04 3.30493e+05 2.98142e+02 -3.38300e+01 Constr. rmsd 3.10514e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11000999 vol min/aver 0.285! load imb.: force 11.5% pme mesh/force 1.048 Step Time 11001000 22002.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36904e+03 2.46390e+04 1.80354e+04 1.97939e+02 3.39885e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58473e+04 -3.52362e+03 -2.57494e+05 6.25415e+02 -1.43904e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54944e+04 -8.84097e+04 3.30465e+05 2.97038e+02 -5.04709e+01 Constr. rmsd 3.15905e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11001999 vol min/aver 0.274! load imb.: force 11.4% pme mesh/force 1.063 Step Time 11002000 22004.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61775e+03 2.43790e+04 1.79628e+04 1.57526e+02 3.41360e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56005e+04 -2.82268e+03 -2.57560e+05 5.63621e+02 -1.43688e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52000e+04 -8.84879e+04 3.30437e+05 2.95462e+02 4.44367e+01 Constr. rmsd 2.94294e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11002999 vol min/aver 0.296! load imb.: force 12.7% pme mesh/force 1.081 Step Time 11003000 22006.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47464e+03 2.43025e+04 1.80788e+04 1.64415e+02 3.44528e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58792e+04 -2.60884e+03 -2.58936e+05 6.11483e+02 -1.44588e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52987e+04 -8.92894e+04 3.30604e+05 2.95991e+02 -2.00124e+02 Constr. rmsd 2.87715e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11003999 vol min/aver 0.304! load imb.: force 8.7% pme mesh/force 1.084 Step Time 11004000 22008.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44147e+03 2.46593e+04 1.80429e+04 1.81367e+02 3.48909e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60236e+04 -1.64029e+03 -2.59505e+05 5.89270e+02 -1.43719e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55000e+04 -8.82187e+04 3.30720e+05 2.97068e+02 4.44181e+02 Constr. rmsd 2.97832e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11004999 vol min/aver 0.294! load imb.: force 8.7% pme mesh/force 1.114 Step Time 11005000 22010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48528e+03 2.44262e+04 1.82366e+04 2.04327e+02 3.42214e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59090e+04 -2.48135e+03 -2.58581e+05 5.84510e+02 -1.43794e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54204e+04 -8.83740e+04 3.30652e+05 2.96642e+02 2.56647e+02 Constr. rmsd 3.00387e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11005999 vol min/aver 0.285! load imb.: force 14.9% pme mesh/force 1.098 Step Time 11006000 22012.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61310e+03 2.45605e+04 1.81347e+04 1.84560e+02 3.37065e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58359e+04 -2.50993e+03 -2.58652e+05 5.82295e+02 -1.43881e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48783e+04 -8.90022e+04 3.30601e+05 2.93740e+02 -2.87453e+02 Constr. rmsd 2.82485e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11006999 vol min/aver 0.284! load imb.: force 11.3% pme mesh/force 1.095 Step Time 11007000 22014.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40643e+03 2.43209e+04 1.82056e+04 2.00314e+02 3.51450e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58355e+04 -2.37331e+03 -2.58682e+05 5.93658e+02 -1.43979e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53312e+04 -8.86476e+04 3.30461e+05 2.96164e+02 1.03922e+02 Constr. rmsd 3.02032e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 11007999 vol min/aver 0.301! load imb.: force 10.9% pme mesh/force 1.104 Step Time 11008000 22016.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38512e+03 2.38411e+04 1.81479e+04 1.79490e+02 3.44285e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58626e+04 -2.52759e+03 -2.59472e+05 6.12053e+02 -1.45529e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50034e+04 -9.05252e+04 3.30589e+05 2.94410e+02 -1.83671e+02 Constr. rmsd 3.00772e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 11008999 vol min/aver 0.319! load imb.: force 10.0% pme mesh/force 1.114 Step Time 11009000 22018.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43364e+03 2.41301e+04 1.81284e+04 2.05417e+02 3.40162e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56438e+04 -2.83853e+03 -2.59120e+05 5.76140e+02 -1.45439e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49466e+04 -9.04925e+04 3.30690e+05 2.94106e+02 -2.99913e+02 Constr. rmsd 2.96712e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11009999 vol min/aver 0.316! load imb.: force 10.3% pme mesh/force 1.113 Step Time 11010000 22020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50690e+03 2.44796e+04 1.80263e+04 1.90129e+02 3.40755e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55750e+04 -2.06708e+03 -2.59340e+05 5.78079e+02 -1.44643e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46099e+04 -9.00333e+04 3.30826e+05 2.92304e+02 1.94593e+02 Constr. rmsd 2.96208e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 11010999 vol min/aver 0.312! load imb.: force 10.6% pme mesh/force 1.134 Step Time 11011000 22022.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37628e+03 2.42154e+04 1.81146e+04 1.43549e+02 3.41437e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55956e+04 -2.67269e+03 -2.58774e+05 5.79520e+02 -1.45007e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49709e+04 -9.00362e+04 3.30847e+05 2.94236e+02 3.07950e+02 Constr. rmsd 3.01734e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 11011999 vol min/aver 0.308! load imb.: force 9.5% pme mesh/force 1.160 Step Time 11012000 22024.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56368e+03 2.41515e+04 1.81429e+04 1.66737e+02 3.46682e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55439e+04 -2.48262e+03 -2.58821e+05 5.91464e+02 -1.44677e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47619e+04 -8.99149e+04 3.30992e+05 2.93117e+02 3.40998e+02 Constr. rmsd 2.89058e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 11012999 vol min/aver 0.318! load imb.: force 10.7% pme mesh/force 1.100 Step Time 11013000 22026.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57038e+03 2.40216e+04 1.81431e+04 2.08258e+02 3.36103e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56684e+04 -2.85083e+03 -2.59263e+05 6.23317e+02 -1.45518e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52776e+04 -9.02400e+04 3.30944e+05 2.95877e+02 -2.57630e+02 Constr. rmsd 3.03952e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11013999 vol min/aver 0.309! load imb.: force 10.9% pme mesh/force 1.114 Step Time 11014000 22028.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41642e+03 2.43097e+04 1.80650e+04 1.84539e+02 3.48045e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57757e+04 -2.89166e+03 -2.58097e+05 6.30983e+02 -1.44126e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51789e+04 -8.89473e+04 3.31006e+05 2.95349e+02 1.54126e+02 Constr. rmsd 2.89741e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11014999 vol min/aver 0.335! load imb.: force 11.2% pme mesh/force 1.114 Step Time 11015000 22030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53083e+03 2.41663e+04 1.80790e+04 2.26397e+02 3.33695e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57058e+04 -2.52013e+03 -2.58173e+05 5.86080e+02 -1.44062e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52783e+04 -8.87833e+04 3.30917e+05 2.95881e+02 -3.76290e+02 Constr. rmsd 3.09966e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11015999 vol min/aver 0.327! load imb.: force 9.6% pme mesh/force 1.092 Step Time 11016000 22032.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46818e+03 2.41978e+04 1.79749e+04 1.81501e+02 3.44527e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58166e+04 -2.34014e+03 -2.58919e+05 6.11558e+02 -1.44563e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54189e+04 -8.91442e+04 3.30947e+05 2.96634e+02 -2.89777e+01 Constr. rmsd 3.07665e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 11016999 vol min/aver 0.325! load imb.: force 12.2% pme mesh/force 1.057 Step Time 11017000 22034.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48293e+03 2.46073e+04 1.80688e+04 2.30464e+02 3.47234e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58419e+04 -2.10801e+03 -2.58845e+05 5.78893e+02 -1.43671e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53774e+04 -8.82932e+04 3.31070e+05 2.96411e+02 -1.48268e+02 Constr. rmsd 2.90148e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11017999 vol min/aver 0.308! load imb.: force 13.0% pme mesh/force 1.094 Step Time 11018000 22036.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42692e+03 2.46295e+04 1.81102e+04 2.25818e+02 3.42941e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57157e+04 -2.53019e+03 -2.57970e+05 6.12224e+02 -1.43350e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58262e+04 -8.75238e+04 3.31021e+05 2.98814e+02 1.80235e+02 Constr. rmsd 3.00961e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11018999 vol min/aver 0.307! load imb.: force 10.8% pme mesh/force 1.132 Step Time 11019000 22038.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49229e+03 2.41500e+04 1.80427e+04 2.11286e+02 3.42332e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62065e+04 -3.07350e+03 -2.58035e+05 6.22675e+02 -1.43960e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54129e+04 -8.85471e+04 3.30935e+05 2.96602e+02 -2.08836e+02 Constr. rmsd 3.07371e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 11019999 vol min/aver 0.308! load imb.: force 13.9% pme mesh/force 1.083 Step Time 11020000 22040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62279e+03 2.46502e+04 1.80954e+04 1.84678e+02 3.47123e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57760e+04 -2.77324e+03 -2.57907e+05 5.66213e+02 -1.43314e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53330e+04 -8.79809e+04 3.30998e+05 2.96174e+02 -1.65003e+02 Constr. rmsd 3.10468e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11020999 vol min/aver 0.297! load imb.: force 10.6% pme mesh/force 1.117 Step Time 11021000 22042.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59874e+03 2.47010e+04 1.81348e+04 1.49348e+02 3.47357e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58340e+04 -3.22573e+03 -2.57770e+05 6.40394e+02 -1.43464e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58433e+04 -8.76205e+04 3.31069e+05 2.98905e+02 -4.83389e+01 Constr. rmsd 2.91735e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 11021999 vol min/aver 0.297! load imb.: force 10.7% pme mesh/force 1.089 Step Time 11022000 22044.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41075e+03 2.43226e+04 1.80874e+04 2.13517e+02 3.38214e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58097e+04 -2.41564e+03 -2.58431e+05 6.00901e+02 -1.44020e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57006e+04 -8.83190e+04 3.31127e+05 2.98142e+02 1.89710e+01 Constr. rmsd 3.03062e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11022999 vol min/aver 0.311! load imb.: force 11.0% pme mesh/force 1.109 Step Time 11023000 22046.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50960e+03 2.42525e+04 1.80332e+04 1.90779e+02 3.46673e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58483e+04 -2.85014e+03 -2.58517e+05 6.06950e+02 -1.44460e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51178e+04 -8.93419e+04 3.31277e+05 2.95022e+02 -3.98049e+02 Constr. rmsd 2.97946e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11023999 vol min/aver 0.297! load imb.: force 13.3% pme mesh/force 1.057 Step Time 11024000 22048.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37478e+03 2.46745e+04 1.79933e+04 1.67855e+02 3.36454e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56872e+04 -2.53130e+03 -2.58853e+05 6.00891e+02 -1.44522e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49217e+04 -8.95999e+04 3.31394e+05 2.93973e+02 -2.22296e+02 Constr. rmsd 2.86700e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11024999 vol min/aver 0.306! load imb.: force 11.1% pme mesh/force 1.105 Step Time 11025000 22050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25333e+03 2.43306e+04 1.80641e+04 2.51741e+02 3.39142e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55675e+04 -3.02451e+03 -2.58361e+05 5.95403e+02 -1.44931e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50308e+04 -8.99004e+04 3.31341e+05 2.94556e+02 -1.44902e+02 Constr. rmsd 2.89766e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11025999 vol min/aver 0.304! load imb.: force 8.5% pme mesh/force 1.090 Step Time 11026000 22052.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55009e+03 2.44098e+04 1.79674e+04 1.69816e+02 3.46966e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58360e+04 -2.61726e+03 -2.58930e+05 6.40380e+02 -1.44504e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52492e+04 -8.92546e+04 3.31354e+05 2.95725e+02 2.53506e+02 Constr. rmsd 2.99642e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11026999 vol min/aver 0.303! load imb.: force 11.9% pme mesh/force 1.098 Step Time 11027000 22054.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53539e+03 2.42041e+04 1.79224e+04 1.73019e+02 3.46092e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57066e+04 -2.53894e+03 -2.58777e+05 5.85485e+02 -1.44728e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44467e+04 -9.02814e+04 3.31464e+05 2.91430e+02 -1.60860e+02 Constr. rmsd 3.01487e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11027999 vol min/aver 0.296! load imb.: force 8.7% pme mesh/force 1.088 Step Time 11028000 22056.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51928e+03 2.40642e+04 1.79936e+04 2.15788e+02 3.42001e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54953e+04 -2.02804e+03 -2.59370e+05 6.14141e+02 -1.45075e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49576e+04 -9.01179e+04 3.31486e+05 2.94165e+02 -2.95550e+02 Constr. rmsd 3.04199e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11028999 vol min/aver 0.306! load imb.: force 11.6% pme mesh/force 1.100 Step Time 11029000 22058.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37075e+03 2.43523e+04 1.78900e+04 2.08161e+02 3.47116e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57550e+04 -2.65337e+03 -2.59077e+05 6.29786e+02 -1.45054e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51193e+04 -8.99343e+04 3.31576e+05 2.95030e+02 4.93904e+01 Constr. rmsd 3.05109e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11029999 vol min/aver 0.313! load imb.: force 8.4% pme mesh/force 1.089 Step Time 11030000 22060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49010e+03 2.44622e+04 1.78080e+04 2.04878e+02 3.40537e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57103e+04 -2.34323e+03 -2.59390e+05 6.52211e+02 -1.45001e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52146e+04 -8.97861e+04 3.31370e+05 2.95540e+02 -1.08588e+02 Constr. rmsd 3.06196e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11030999 vol min/aver 0.303! load imb.: force 7.5% pme mesh/force 1.142 Step Time 11031000 22062.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41323e+03 2.42512e+04 1.79518e+04 1.64343e+02 3.42206e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59199e+04 -2.13752e+03 -2.59562e+05 6.60004e+02 -1.44917e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42164e+04 -9.07002e+04 3.31323e+05 2.90197e+02 -3.46880e+02 Constr. rmsd 2.97585e-06 DD step 11031999 vol min/aver 0.303 load imb.: force 11.6% pme mesh/force 1.079 Step Time 11032000 22064.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53321e+03 2.41779e+04 1.79072e+04 1.99263e+02 3.43472e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59903e+04 -2.43319e+03 -2.59222e+05 6.06307e+02 -1.44806e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52943e+04 -8.95119e+04 3.31581e+05 2.95967e+02 -1.23597e+02 Constr. rmsd 3.09719e-06 DD step 11032999 vol min/aver 0.304 load imb.: force 7.7% pme mesh/force 1.096 Step Time 11033000 22066.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36804e+03 2.39504e+04 1.79650e+04 1.91601e+02 3.47319e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58771e+04 -2.73489e+03 -2.58535e+05 6.13803e+02 -1.44831e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53558e+04 -8.94747e+04 3.31656e+05 2.96296e+02 4.00711e+02 Constr. rmsd 2.94364e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 11033999 vol min/aver 0.289! load imb.: force 11.9% pme mesh/force 1.085 Step Time 11034000 22068.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61469e+03 2.42740e+04 1.79074e+04 1.96228e+02 3.46710e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58399e+04 -3.08350e+03 -2.58199e+05 5.77676e+02 -1.44406e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57946e+04 -8.86114e+04 3.31592e+05 2.98645e+02 -8.54843e+02 Constr. rmsd 3.04493e-06 DD step 11034999 vol min/aver 0.282 load imb.: force 10.3% pme mesh/force 1.101 Step Time 11035000 22070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61453e+03 2.45383e+04 1.79698e+04 1.40219e+02 3.40741e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57384e+04 -2.21428e+03 -2.58931e+05 6.36238e+02 -1.44100e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51312e+04 -8.89692e+04 3.31640e+05 2.95094e+02 -1.31029e+02 Constr. rmsd 2.90459e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 11035999 vol min/aver 0.296! load imb.: force 8.5% pme mesh/force 1.109 Step Time 11036000 22072.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54120e+03 2.41101e+04 1.78581e+04 1.98242e+02 3.55916e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61383e+04 -2.83050e+03 -2.58435e+05 5.83538e+02 -1.44277e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52676e+04 -8.90091e+04 3.31682e+05 2.95824e+02 -2.52119e+01 Constr. rmsd 2.91649e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 11036999 vol min/aver 0.300! load imb.: force 11.3% pme mesh/force 1.114 Step Time 11037000 22074.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48950e+03 2.46095e+04 1.76958e+04 1.80738e+02 3.46257e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60778e+04 -1.45653e+03 -2.59344e+05 6.44425e+02 -1.43640e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54633e+04 -8.81768e+04 3.31584e+05 2.96872e+02 6.86627e+01 Constr. rmsd 3.04593e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11037999 vol min/aver 0.294! load imb.: force 10.9% pme mesh/force 1.088 Step Time 11038000 22076.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54005e+03 2.38868e+04 1.77967e+04 1.85154e+02 3.46527e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60811e+04 -1.87074e+03 -2.59033e+05 6.62339e+02 -1.44287e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59250e+04 -8.83618e+04 3.31726e+05 2.99343e+02 8.04942e+02 Constr. rmsd 3.06116e-06 DD step 11038999 vol min/aver 0.298 load imb.: force 9.1% pme mesh/force 1.097 Step Time 11039000 22078.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68757e+03 2.42059e+04 1.78350e+04 1.85570e+02 3.39718e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59580e+04 -2.24798e+03 -2.59497e+05 6.36737e+02 -1.44839e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58308e+04 -8.90078e+04 3.31667e+05 2.98839e+02 -7.69742e+02 Constr. rmsd 3.01457e-06 DD step 11039999 vol min/aver 0.293 load imb.: force 10.2% pme mesh/force 1.113 Step Time 11040000 22080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46034e+03 2.43539e+04 1.78226e+04 2.01748e+02 3.45482e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61750e+04 -3.20296e+03 -2.58074e+05 6.51832e+02 -1.44157e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54014e+04 -8.87558e+04 3.31609e+05 2.96540e+02 -3.88279e+02 Constr. rmsd 2.96674e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11040999 vol min/aver 0.288! load imb.: force 9.6% pme mesh/force 1.078 Step Time 11041000 22082.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49934e+03 2.41979e+04 1.79726e+04 1.53120e+02 3.45923e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61059e+04 -2.59165e+03 -2.58222e+05 6.20022e+02 -1.43806e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49784e+04 -8.88276e+04 3.31614e+05 2.94276e+02 -2.45082e+02 Constr. rmsd 2.91539e-06 DD step 11041999 vol min/aver 0.299 load imb.: force 8.3% pme mesh/force 1.107 Step Time 11042000 22084.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45672e+03 2.42372e+04 1.78152e+04 1.91674e+02 3.48822e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61348e+04 -2.38546e+03 -2.58597e+05 6.55416e+02 -1.44003e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54493e+04 -8.85536e+04 3.31850e+05 2.96797e+02 3.66594e+02 Constr. rmsd 3.02819e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11042999 vol min/aver 0.289! load imb.: force 10.6% pme mesh/force 1.061 Step Time 11043000 22086.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48650e+03 2.45837e+04 1.79196e+04 1.84553e+02 3.49851e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60728e+04 -3.15798e+03 -2.58460e+05 6.21692e+02 -1.44250e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54255e+04 -8.88250e+04 3.31988e+05 2.96669e+02 -2.24820e+02 Constr. rmsd 2.99661e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11043999 vol min/aver 0.269! load imb.: force 9.5% pme mesh/force 1.111 Step Time 11044000 22088.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.18832e+03 2.46326e+04 1.80380e+04 2.06756e+02 3.48123e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60155e+04 -2.27554e+03 -2.59415e+05 5.76320e+02 -1.44552e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54966e+04 -8.90551e+04 3.32233e+05 2.97050e+02 3.87078e+02 Constr. rmsd 3.10509e-06 DD step 11044999 vol min/aver 0.272 load imb.: force 9.0% pme mesh/force 1.108 Step Time 11045000 22090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49280e+03 2.44672e+04 1.79478e+04 1.57567e+02 3.45976e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60366e+04 -2.72913e+03 -2.58581e+05 6.25380e+02 -1.44123e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52371e+04 -8.88859e+04 3.32225e+05 2.95661e+02 4.87175e+02 Constr. rmsd 3.03772e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11045999 vol min/aver 0.302! load imb.: force 9.6% pme mesh/force 1.113 Step Time 11046000 22092.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53850e+03 2.37460e+04 1.80168e+04 1.90671e+02 3.51617e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62533e+04 -2.60663e+03 -2.59517e+05 6.35338e+02 -1.45227e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54332e+04 -8.97940e+04 3.32062e+05 2.96710e+02 -2.00259e+02 Constr. rmsd 2.91820e-06 DD step 11046999 vol min/aver 0.302 load imb.: force 11.7% pme mesh/force 1.126 Step Time 11047000 22094.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45427e+03 2.42388e+04 1.79736e+04 1.81722e+02 3.39636e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61367e+04 -2.31727e+03 -2.59054e+05 6.13868e+02 -1.44376e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56731e+04 -8.87026e+04 3.32146e+05 2.97994e+02 -3.48974e+02 Constr. rmsd 2.90153e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 11047999 vol min/aver 0.314! load imb.: force 8.1% pme mesh/force 1.096 Step Time 11048000 22096.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55558e+03 2.41417e+04 1.79014e+04 1.71967e+02 3.52382e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61430e+04 -2.32268e+03 -2.58443e+05 6.02837e+02 -1.43725e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60218e+04 -8.77035e+04 3.32061e+05 2.99861e+02 2.43597e+01 Constr. rmsd 3.12961e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11048999 vol min/aver 0.314! load imb.: force 12.0% pme mesh/force 1.122 Step Time 11049000 22098.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39828e+03 2.45221e+04 1.78612e+04 1.73484e+02 3.51955e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60008e+04 -2.77550e+03 -2.57726e+05 6.53016e+02 -1.43373e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52003e+04 -8.81725e+04 3.32207e+05 2.95464e+02 2.09933e+01 Constr. rmsd 3.09074e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 11049999 vol min/aver 0.299! load imb.: force 12.1% pme mesh/force 1.117 Step Time 11050000 22100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57087e+03 2.46123e+04 1.79767e+04 1.95067e+02 3.42524e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56558e+04 -3.08338e+03 -2.57519e+05 6.32182e+02 -1.43534e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58372e+04 -8.76969e+04 3.32240e+05 2.98873e+02 -2.30731e+02 Constr. rmsd 3.18107e-06 DD step 11050999 vol min/aver 0.295 load imb.: force 10.8% pme mesh/force 1.114 Step Time 11051000 22102.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57552e+03 2.45435e+04 1.78118e+04 1.74984e+02 3.43987e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59123e+04 -3.07361e+03 -2.57781e+05 6.14303e+02 -1.43782e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49544e+04 -8.88279e+04 3.32396e+05 2.94148e+02 -5.12503e+02 Constr. rmsd 3.08781e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11051999 vol min/aver 0.295! load imb.: force 8.3% pme mesh/force 1.088 Step Time 11052000 22104.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40042e+03 2.43661e+04 1.79343e+04 1.88437e+02 3.52561e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57445e+04 -2.74035e+03 -2.58624e+05 6.34556e+02 -1.44571e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57985e+04 -8.87722e+04 3.32266e+05 2.98666e+02 9.93181e+01 Constr. rmsd 3.01463e-06 DD step 11052999 vol min/aver 0.291 load imb.: force 11.9% pme mesh/force 1.116 Step Time 11053000 22106.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66582e+03 2.43216e+04 1.79221e+04 1.96768e+02 3.38187e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59241e+04 -2.42960e+03 -2.58312e+05 6.20404e+02 -1.43709e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57639e+04 -8.79446e+04 3.32358e+05 2.98481e+02 -4.01907e+02 Constr. rmsd 2.95725e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11053999 vol min/aver 0.295! load imb.: force 21.1% pme mesh/force 1.139 Step Time 11054000 22108.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49167e+03 2.41364e+04 1.80048e+04 1.91478e+02 3.45039e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56453e+04 -2.64751e+03 -2.57998e+05 6.14727e+02 -1.44110e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54551e+04 -8.86551e+04 3.32286e+05 2.96828e+02 7.71365e+01 Constr. rmsd 3.08037e-06 DD step 11054999 vol min/aver 0.294 load imb.: force 9.4% pme mesh/force 1.091 Step Time 11055000 22110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35646e+03 2.40039e+04 1.79175e+04 2.04324e+02 3.49376e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57754e+04 -2.49750e+03 -2.58060e+05 6.66296e+02 -1.44139e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50516e+04 -8.90877e+04 3.32405e+05 2.94668e+02 2.25307e+02 Constr. rmsd 2.96821e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11055999 vol min/aver 0.287! load imb.: force 8.2% pme mesh/force 1.176 Step Time 11056000 22112.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51613e+03 2.42691e+04 1.79911e+04 2.09444e+02 3.43921e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57153e+04 -2.46513e+03 -2.58624e+05 6.20273e+02 -1.44328e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50967e+04 -8.92316e+04 3.32649e+05 2.94909e+02 -2.59897e+02 Constr. rmsd 2.95367e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11056999 vol min/aver 0.290! load imb.: force 11.7% pme mesh/force 1.139 Step Time 11057000 22114.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49762e+03 2.44135e+04 1.80630e+04 1.72560e+02 3.50128e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60112e+04 -2.05230e+03 -2.58546e+05 6.17845e+02 -1.43321e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58365e+04 -8.74846e+04 3.32733e+05 2.98869e+02 5.03744e+02 Constr. rmsd 2.94505e-06 DD step 11057999 vol min/aver 0.291 load imb.: force 11.6% pme mesh/force 1.165 Step Time 11058000 22116.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45497e+03 2.42547e+04 1.79849e+04 1.63546e+02 3.48548e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59184e+04 -2.54007e+03 -2.57996e+05 5.88498e+02 -1.43685e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46998e+04 -8.89855e+04 3.32570e+05 2.92785e+02 1.86587e+02 Constr. rmsd 3.03555e-06 DD step 11058999 vol min/aver 0.292 load imb.: force 20.2% pme mesh/force 1.015 Step Time 11059000 22118.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40903e+03 2.39202e+04 1.80718e+04 1.65128e+02 3.39584e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59235e+04 -1.97745e+03 -2.59278e+05 5.67194e+02 -1.44803e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51732e+04 -8.96294e+04 3.32722e+05 2.95319e+02 -5.91282e+01 Constr. rmsd 2.99530e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11059999 vol min/aver 0.301! load imb.: force 9.6% pme mesh/force 1.108 Step Time 11060000 22120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42248e+03 2.45506e+04 1.80763e+04 2.08428e+02 3.34052e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57683e+04 -2.52008e+03 -2.58764e+05 6.35064e+02 -1.44282e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59506e+04 -8.83319e+04 3.32594e+05 2.99480e+02 -4.60927e+02 Constr. rmsd 3.01191e-06 DD step 11060999 vol min/aver 0.302 load imb.: force 11.5% pme mesh/force 1.118 Step Time 11061000 22122.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60023e+03 2.45224e+04 1.79621e+04 2.11753e+02 3.42866e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59525e+04 -2.49529e+03 -2.58535e+05 6.04831e+02 -1.43748e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57346e+04 -8.80138e+04 3.32626e+05 2.98323e+02 -2.37334e+02 Constr. rmsd 3.11525e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 11061999 vol min/aver 0.311! load imb.: force 10.3% pme mesh/force 1.120 Step Time 11062000 22124.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47348e+03 2.44626e+04 1.77605e+04 1.95788e+02 3.50431e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58210e+04 -2.07600e+03 -2.58940e+05 6.29380e+02 -1.44169e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55799e+04 -8.85890e+04 3.32700e+05 2.97496e+02 -1.92648e+01 Constr. rmsd 3.00834e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11062999 vol min/aver 0.306! load imb.: force 10.6% pme mesh/force 1.070 Step Time 11063000 22126.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60798e+03 2.44916e+04 1.79419e+04 1.82448e+02 3.51849e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60741e+04 -2.05518e+03 -2.58947e+05 6.26164e+02 -1.43559e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60876e+04 -8.74717e+04 3.32710e+05 3.00213e+02 2.69125e+02 Constr. rmsd 3.04189e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11063999 vol min/aver 0.308! load imb.: force 9.6% pme mesh/force 1.106 Step Time 11064000 22128.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49842e+03 2.44321e+04 1.78197e+04 1.72925e+02 3.44268e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61313e+04 -2.20603e+03 -2.58505e+05 6.13581e+02 -1.43601e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57444e+04 -8.78562e+04 3.32837e+05 2.98376e+02 1.45951e+02 Constr. rmsd 3.11722e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 11064999 vol min/aver 0.338! load imb.: force 12.6% pme mesh/force 1.127 Step Time 11065000 22130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48083e+03 2.43714e+04 1.78322e+04 1.82068e+02 3.42338e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60177e+04 -2.12801e+03 -2.59307e+05 5.95234e+02 -1.44532e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57098e+04 -8.88224e+04 3.32963e+05 2.98191e+02 3.82275e+02 Constr. rmsd 3.05589e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11065999 vol min/aver 0.334! load imb.: force 11.4% pme mesh/force 1.153 Step Time 11066000 22132.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53966e+03 2.39951e+04 1.78416e+04 1.97622e+02 3.47259e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61061e+04 -2.51744e+03 -2.58936e+05 5.80082e+02 -1.44721e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51787e+04 -8.95422e+04 3.33009e+05 2.95348e+02 1.06421e+02 Constr. rmsd 3.01403e-06 DD step 11066999 vol min/aver 0.326 load imb.: force 9.4% pme mesh/force 1.107 Step Time 11067000 22134.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56357e+03 2.42635e+04 1.77689e+04 1.74194e+02 3.45540e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61531e+04 -2.47217e+03 -2.58562e+05 5.94839e+02 -1.44061e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52754e+04 -8.87852e+04 3.32954e+05 2.95866e+02 1.64707e+02 Constr. rmsd 3.03023e-06 DD step 11067999 vol min/aver 0.335 load imb.: force 9.8% pme mesh/force 1.143 Step Time 11068000 22136.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46443e+03 2.45053e+04 1.78336e+04 1.42738e+02 3.44217e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59745e+04 -1.44914e+03 -2.60188e+05 6.27860e+02 -1.44647e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53570e+04 -8.92898e+04 3.33048e+05 2.96303e+02 -8.64686e+01 Constr. rmsd 3.16246e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11068999 vol min/aver 0.323! load imb.: force 9.9% pme mesh/force 1.117 Step Time 11069000 22138.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33430e+03 2.44401e+04 1.79178e+04 1.99082e+02 3.51517e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61857e+04 -2.20931e+03 -2.58970e+05 6.12884e+02 -1.43974e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54786e+04 -8.84951e+04 3.33027e+05 2.96954e+02 5.91808e+02 Constr. rmsd 2.99389e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 11069999 vol min/aver 0.324! load imb.: force 10.0% pme mesh/force 1.162 Step Time 11070000 22140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47610e+03 2.45417e+04 1.79176e+04 1.45301e+02 3.43773e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59855e+04 -2.43461e+03 -2.58654e+05 6.35209e+02 -1.43950e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52088e+04 -8.87409e+04 3.32916e+05 2.95509e+02 -1.47754e+02 Constr. rmsd 3.11995e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11070999 vol min/aver 0.317! load imb.: force 11.1% pme mesh/force 1.147 Step Time 11071000 22142.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55904e+03 2.43651e+04 1.78489e+04 1.76650e+02 3.44486e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59390e+04 -2.79009e+03 -2.58097e+05 6.06756e+02 -1.43947e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57485e+04 -8.81985e+04 3.33030e+05 2.98398e+02 -1.60334e+02 Constr. rmsd 3.02491e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11071999 vol min/aver 0.331! load imb.: force 10.4% pme mesh/force 1.121 Step Time 11072000 22144.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45067e+03 2.45616e+04 1.78061e+04 1.56337e+02 3.57568e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59420e+04 -2.51537e+03 -2.58069e+05 6.06640e+02 -1.43485e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54896e+04 -8.79954e+04 3.33075e+05 2.97012e+02 3.39767e+02 Constr. rmsd 2.89560e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 11072999 vol min/aver 0.325! load imb.: force 8.1% pme mesh/force 1.153 Step Time 11073000 22146.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63289e+03 2.46358e+04 1.78636e+04 1.61125e+02 3.47512e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59927e+04 -2.26111e+03 -2.58364e+05 6.03729e+02 -1.43261e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57099e+04 -8.75507e+04 3.33161e+05 2.98191e+02 3.13366e+02 Constr. rmsd 3.00101e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 11073999 vol min/aver 0.303! load imb.: force 9.4% pme mesh/force 1.112 Step Time 11074000 22148.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44911e+03 2.44206e+04 1.78624e+04 1.94820e+02 3.40128e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60266e+04 -2.37027e+03 -2.58841e+05 6.14623e+02 -1.44242e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54120e+04 -8.88300e+04 3.33133e+05 2.96597e+02 -2.90904e+02 Constr. rmsd 3.00014e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11074999 vol min/aver 0.323! load imb.: force 16.0% pme mesh/force 1.039 Step Time 11075000 22150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60904e+03 2.43105e+04 1.78419e+04 2.07792e+02 3.48218e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61430e+04 -2.55141e+03 -2.58939e+05 6.13069e+02 -1.44282e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59449e+04 -8.83376e+04 3.33176e+05 2.99449e+02 -1.62612e+02 Constr. rmsd 2.96749e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11075999 vol min/aver 0.315! load imb.: force 10.1% pme mesh/force 1.101 Step Time 11076000 22152.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52526e+03 2.45151e+04 1.76508e+04 1.78707e+02 3.42936e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61277e+04 -3.08021e+03 -2.58553e+05 6.85209e+02 -1.44521e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50480e+04 -8.94730e+04 3.33270e+05 2.94649e+02 -5.15217e+02 Constr. rmsd 2.93345e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11076999 vol min/aver 0.335! load imb.: force 12.2% pme mesh/force 1.138 Step Time 11077000 22154.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57467e+03 2.44560e+04 1.77248e+04 2.08094e+02 3.48077e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64035e+04 -1.96430e+03 -2.59879e+05 6.00425e+02 -1.44395e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53604e+04 -8.90343e+04 3.33326e+05 2.96321e+02 -8.95721e+01 Constr. rmsd 2.92767e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11077999 vol min/aver 0.320! load imb.: force 8.9% pme mesh/force 1.125 Step Time 11078000 22156.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67945e+03 2.43088e+04 1.78290e+04 1.83425e+02 3.41334e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58646e+04 -2.46455e+03 -2.58927e+05 6.08588e+02 -1.44504e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55991e+04 -8.89051e+04 3.33502e+05 2.97598e+02 -2.52252e+02 Constr. rmsd 3.03271e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 11078999 vol min/aver 0.325! load imb.: force 9.9% pme mesh/force 1.137 Step Time 11079000 22158.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58696e+03 2.45075e+04 1.76959e+04 1.80234e+02 3.45762e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58209e+04 -2.56424e+03 -2.58909e+05 6.55151e+02 -1.44569e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55496e+04 -8.90195e+04 3.33483e+05 2.97334e+02 -4.28606e+02 Constr. rmsd 3.00669e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11079999 vol min/aver 0.331! load imb.: force 8.3% pme mesh/force 1.112 Step Time 11080000 22160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35970e+03 2.42229e+04 1.80229e+04 1.94385e+02 3.45536e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59717e+04 -2.65100e+03 -2.58712e+05 5.97285e+02 -1.44539e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50914e+04 -8.94472e+04 3.33613e+05 2.94881e+02 2.32278e+01 Constr. rmsd 3.01412e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11080999 vol min/aver 0.346! load imb.: force 10.1% pme mesh/force 1.128 Step Time 11081000 22162.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41561e+03 2.43577e+04 1.79340e+04 1.68441e+02 3.41519e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56656e+04 -2.38158e+03 -2.59471e+05 5.57450e+02 -1.45338e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54134e+04 -8.99250e+04 3.33560e+05 2.96604e+02 -1.35248e+02 Constr. rmsd 2.86593e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11081999 vol min/aver 0.340! load imb.: force 8.8% pme mesh/force 1.134 Step Time 11082000 22164.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31489e+03 2.41874e+04 1.79211e+04 1.71688e+02 3.53976e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57336e+04 -1.77305e+03 -2.59601e+05 5.90115e+02 -1.44916e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54895e+04 -8.94262e+04 3.33695e+05 2.97011e+02 5.72466e+02 Constr. rmsd 3.00398e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11082999 vol min/aver 0.356! load imb.: force 8.3% pme mesh/force 1.122 Step Time 11083000 22166.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.19326e+03 2.41745e+04 1.77143e+04 1.78153e+02 3.36952e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56996e+04 -1.59783e+03 -2.59473e+05 6.24337e+02 -1.45117e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46009e+04 -9.05164e+04 3.33605e+05 2.92255e+02 3.25566e+02 Constr. rmsd 2.98489e-06 DD step 11083999 vol min/aver 0.348 load imb.: force 8.6% pme mesh/force 1.123 Step Time 11084000 22168.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43130e+03 2.38993e+04 1.79320e+04 2.08029e+02 3.36884e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58124e+04 -2.67376e+03 -2.59132e+05 5.88300e+02 -1.45566e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43389e+04 -9.12272e+04 3.33550e+05 2.90853e+02 -4.18600e+02 Constr. rmsd 2.83106e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11084999 vol min/aver 0.336! load imb.: force 9.5% pme mesh/force 1.124 Step Time 11085000 22170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44256e+03 2.42499e+04 1.80504e+04 1.61540e+02 3.47494e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58116e+04 -1.89121e+03 -2.59664e+05 5.92102e+02 -1.44772e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43626e+04 -9.04099e+04 3.33651e+05 2.90980e+02 1.35268e+02 Constr. rmsd 3.01054e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11085999 vol min/aver 0.344! load imb.: force 10.5% pme mesh/force 1.130 Step Time 11086000 22172.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52435e+03 2.41587e+04 1.82142e+04 1.62302e+02 3.58384e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55994e+04 -2.34327e+03 -2.58341e+05 5.92310e+02 -1.43849e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58795e+04 -8.79695e+04 3.33702e+05 2.99099e+02 3.34744e+02 Constr. rmsd 3.11466e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11086999 vol min/aver 0.352! load imb.: force 10.9% pme mesh/force 1.134 Step Time 11087000 22174.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44679e+03 2.45904e+04 1.81138e+04 1.88788e+02 3.47224e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55087e+04 -2.11133e+03 -2.58650e+05 6.09923e+02 -1.43831e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57670e+04 -8.80636e+04 3.33667e+05 2.98497e+02 2.79468e+02 Constr. rmsd 2.90222e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11087999 vol min/aver 0.336! load imb.: force 10.4% pme mesh/force 1.067 Step Time 11088000 22176.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40159e+03 2.41620e+04 1.79183e+04 1.58792e+02 3.48109e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56979e+04 -2.56034e+03 -2.58987e+05 6.05892e+02 -1.45122e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44918e+04 -9.06301e+04 3.33902e+05 2.91671e+02 9.97009e+00 Constr. rmsd 2.95811e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11088999 vol min/aver 0.340! load imb.: force 9.9% pme mesh/force 1.079 Step Time 11089000 22178.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61092e+03 2.42486e+04 1.79958e+04 2.07097e+02 3.49351e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55557e+04 -2.51052e+03 -2.58968e+05 5.71759e+02 -1.44795e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49414e+04 -8.98539e+04 3.34006e+05 2.94078e+02 -1.66591e+02 Constr. rmsd 2.93391e-06 DD step 11089999 vol min/aver 0.343 load imb.: force 11.3% pme mesh/force 1.149 Step Time 11090000 22180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57894e+03 2.40477e+04 1.80434e+04 1.62353e+02 3.40442e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58727e+04 -2.31543e+03 -2.58903e+05 5.85630e+02 -1.44523e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52751e+04 -8.92481e+04 3.33957e+05 2.95864e+02 -7.04505e+02 Constr. rmsd 2.99408e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11090999 vol min/aver 0.342! load imb.: force 13.2% pme mesh/force 1.078 Step Time 11091000 22182.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47373e+03 2.43943e+04 1.79519e+04 1.70866e+02 3.47660e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56801e+04 -1.93108e+03 -2.59239e+05 5.98587e+02 -1.44424e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52462e+04 -8.91773e+04 3.33839e+05 2.95710e+02 -2.45653e+02 Constr. rmsd 2.95452e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11091999 vol min/aver 0.332! load imb.: force 9.3% pme mesh/force 1.126 Step Time 11092000 22184.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45902e+03 2.42733e+04 1.80674e+04 2.00885e+02 3.39849e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57477e+04 -1.70652e+03 -2.59418e+05 5.97344e+02 -1.44380e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50349e+04 -8.93455e+04 3.33872e+05 2.94578e+02 1.93013e+02 Constr. rmsd 2.90834e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11092999 vol min/aver 0.319! load imb.: force 9.2% pme mesh/force 1.101 Step Time 11093000 22186.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46104e+03 2.44117e+04 1.78223e+04 1.94054e+02 3.42269e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58841e+04 -2.50693e+03 -2.57842e+05 6.32075e+02 -1.43521e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51784e+04 -8.83430e+04 3.33875e+05 2.95347e+02 6.58889e+02 Constr. rmsd 2.96609e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11093999 vol min/aver 0.306! load imb.: force 9.5% pme mesh/force 1.108 Step Time 11094000 22188.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52083e+03 2.43272e+04 1.77416e+04 2.04030e+02 3.40492e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58111e+04 -2.59056e+03 -2.57791e+05 6.47457e+02 -1.43725e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62537e+04 -8.74708e+04 3.33893e+05 3.01102e+02 3.96531e+01 Constr. rmsd 3.05086e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 11094999 vol min/aver 0.321! load imb.: force 10.1% pme mesh/force 1.094 Step Time 11095000 22190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39713e+03 2.44023e+04 1.79449e+04 1.94551e+02 3.44568e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59795e+04 -1.88880e+03 -2.59446e+05 6.11112e+02 -1.44360e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60766e+04 -8.82834e+04 3.33826e+05 3.00154e+02 2.50455e+02 Constr. rmsd 3.04662e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11095999 vol min/aver 0.321! load imb.: force 8.9% pme mesh/force 1.077 Step Time 11096000 22192.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56917e+03 2.41209e+04 1.78825e+04 2.17671e+02 3.45104e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58539e+04 -2.28594e+03 -2.58364e+05 6.04668e+02 -1.43950e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58567e+04 -8.80931e+04 3.33785e+05 2.98977e+02 -2.05639e+02 Constr. rmsd 3.08654e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11096999 vol min/aver 0.343! load imb.: force 10.7% pme mesh/force 1.120 Step Time 11097000 22194.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35319e+03 2.40567e+04 1.79955e+04 1.53071e+02 3.54541e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58901e+04 -2.11470e+03 -2.58619e+05 6.11225e+02 -1.44128e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55959e+04 -8.85320e+04 3.33955e+05 2.97581e+02 -2.16601e+02 Constr. rmsd 3.04173e-06 DD step 11097999 vol min/aver 0.341 load imb.: force 11.6% pme mesh/force 1.119 Step Time 11098000 22196.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25538e+03 2.42313e+04 1.79582e+04 1.53413e+02 3.52670e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60237e+04 -1.79951e+03 -2.59143e+05 6.21931e+02 -1.44172e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52024e+04 -8.89694e+04 3.34025e+05 2.95475e+02 9.18930e+01 Constr. rmsd 3.16793e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11098999 vol min/aver 0.342! load imb.: force 9.3% pme mesh/force 1.092 Step Time 11099000 22198.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61170e+03 2.43281e+04 1.81573e+04 1.58894e+02 3.34832e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57367e+04 -2.39218e+03 -2.58571e+05 6.05388e+02 -1.44017e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53919e+04 -8.86252e+04 3.34045e+05 2.96489e+02 -4.11852e+02 Constr. rmsd 3.02298e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11099999 vol min/aver 0.356! load imb.: force 13.5% pme mesh/force 1.131 Step Time 11100000 22200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48013e+03 2.47704e+04 1.80215e+04 2.00800e+02 3.39306e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58465e+04 -2.17665e+03 -2.58362e+05 5.89869e+02 -1.43236e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53800e+04 -8.78560e+04 3.34120e+05 2.96426e+02 4.71896e+01 Constr. rmsd 2.88658e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11100999 vol min/aver 0.350! load imb.: force 9.5% pme mesh/force 1.108 Step Time 11101000 22202.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54968e+03 2.45320e+04 1.80209e+04 2.00241e+02 3.49584e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58905e+04 -2.63940e+03 -2.58225e+05 5.90507e+02 -1.43584e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53483e+04 -8.82360e+04 3.34089e+05 2.96256e+02 -1.89706e+02 Constr. rmsd 2.98644e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 11101999 vol min/aver 0.340! load imb.: force 10.7% pme mesh/force 1.094 Step Time 11102000 22204.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54575e+03 2.45243e+04 1.79171e+04 1.91832e+02 3.49138e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58405e+04 -2.02802e+03 -2.58774e+05 5.91090e+02 -1.43700e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53524e+04 -8.83476e+04 3.34034e+05 2.96278e+02 5.31364e+02 Constr. rmsd 2.95917e-06 DD step 11102999 vol min/aver 0.350 load imb.: force 10.5% pme mesh/force 1.115 Step Time 11103000 22206.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67320e+03 2.45836e+04 1.78766e+04 1.74808e+02 3.42999e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56792e+04 -1.31227e+03 -2.59718e+05 6.06172e+02 -1.44007e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54435e+04 -8.85633e+04 3.34232e+05 2.96765e+02 8.62826e+01 Constr. rmsd 3.03721e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11103999 vol min/aver 0.341! load imb.: force 9.1% pme mesh/force 1.079 Step Time 11104000 22208.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36506e+03 2.40275e+04 1.80291e+04 1.93129e+02 3.47218e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59434e+04 -1.36767e+03 -2.59424e+05 6.17219e+02 -1.44144e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49543e+04 -8.91896e+04 3.34289e+05 2.94147e+02 3.46305e+02 Constr. rmsd 2.97527e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11104999 vol min/aver 0.339! load imb.: force 11.0% pme mesh/force 1.103 Step Time 11105000 22210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54332e+03 2.40223e+04 1.81338e+04 1.81574e+02 3.47988e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60124e+04 -2.19149e+03 -2.60000e+05 6.63972e+02 -1.45155e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50249e+04 -9.01297e+04 3.34345e+05 2.94525e+02 -5.99707e+01 Constr. rmsd 2.91643e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11105999 vol min/aver 0.349! load imb.: force 9.7% pme mesh/force 1.102 Step Time 11106000 22212.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55632e+03 2.41582e+04 1.81429e+04 1.71946e+02 3.44293e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59971e+04 -2.65892e+03 -2.58822e+05 6.50242e+02 -1.44362e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47613e+04 -8.96002e+04 3.34290e+05 2.93114e+02 2.72588e+00 Constr. rmsd 3.00431e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11106999 vol min/aver 0.340! load imb.: force 9.8% pme mesh/force 1.135 Step Time 11107000 22214.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46344e+03 2.43188e+04 1.80264e+04 2.00702e+02 3.40035e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58789e+04 -1.92635e+03 -2.58412e+05 6.37680e+02 -1.43412e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50443e+04 -8.83674e+04 3.34429e+05 2.94629e+02 4.41832e+02 Constr. rmsd 2.87144e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11107999 vol min/aver 0.357! load imb.: force 8.4% pme mesh/force 1.109 Step Time 11108000 22216.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48055e+03 2.39166e+04 1.79674e+04 1.97900e+02 3.40246e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58903e+04 -2.05518e+03 -2.58656e+05 6.49298e+02 -1.44206e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52481e+04 -8.89583e+04 3.34451e+05 2.95720e+02 1.07521e+02 Constr. rmsd 2.93864e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11108999 vol min/aver 0.351! load imb.: force 9.3% pme mesh/force 1.083 Step Time 11109000 22218.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43930e+03 2.41928e+04 1.79704e+04 2.11845e+02 3.45909e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56840e+04 -2.11114e+03 -2.58745e+05 5.92029e+02 -1.44307e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51913e+04 -8.91155e+04 3.34530e+05 2.95415e+02 1.67718e+02 Constr. rmsd 3.06142e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11109999 vol min/aver 0.352! load imb.: force 8.5% pme mesh/force 1.116 Step Time 11110000 22220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39413e+03 2.43414e+04 1.78999e+04 1.80809e+02 3.45169e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59505e+04 -1.82582e+03 -2.59297e+05 6.48237e+02 -1.44256e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57317e+04 -8.85241e+04 3.34544e+05 2.98308e+02 1.67501e+02 Constr. rmsd 2.93036e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11110999 vol min/aver 0.354! load imb.: force 12.1% pme mesh/force 1.092 Step Time 11111000 22222.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41228e+03 2.42066e+04 1.79311e+04 1.64812e+02 3.42581e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59315e+04 -2.26315e+03 -2.59018e+05 5.79162e+02 -1.44630e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55102e+04 -8.91197e+04 3.34565e+05 2.97123e+02 -4.00452e+02 Constr. rmsd 3.06465e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11111999 vol min/aver 0.343! load imb.: force 12.1% pme mesh/force 1.117 Step Time 11112000 22224.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34395e+03 2.46635e+04 1.80842e+04 2.11069e+02 3.56559e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59479e+04 -1.95821e+03 -2.59544e+05 6.22701e+02 -1.44063e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53798e+04 -8.86831e+04 3.34631e+05 2.96425e+02 6.76445e+02 Constr. rmsd 3.02187e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11112999 vol min/aver 0.343! load imb.: force 10.7% pme mesh/force 1.112 Step Time 11113000 22226.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48912e+03 2.48451e+04 1.81326e+04 2.18998e+02 3.51428e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57332e+04 -1.35720e+03 -2.59310e+05 6.09380e+02 -1.43124e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58310e+04 -8.72932e+04 3.34672e+05 2.98840e+02 4.37201e+02 Constr. rmsd 2.91054e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11113999 vol min/aver 0.355! load imb.: force 8.5% pme mesh/force 1.120 Step Time 11114000 22228.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68499e+03 2.44963e+04 1.81054e+04 1.98460e+02 3.36979e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58176e+04 -2.65548e+03 -2.57839e+05 5.85327e+02 -1.43236e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52182e+04 -8.80182e+04 3.34783e+05 2.95560e+02 -2.28837e+02 Constr. rmsd 3.10680e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11114999 vol min/aver 0.345! load imb.: force 13.2% pme mesh/force 1.083 Step Time 11115000 22230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51318e+03 2.39224e+04 1.79916e+04 1.85283e+02 3.36099e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57756e+04 -2.32393e+03 -2.58880e+05 6.25349e+02 -1.44829e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47798e+04 -9.00493e+04 3.34833e+05 2.93213e+02 -1.17219e+02 Constr. rmsd 2.84966e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 11115999 vol min/aver 0.366! load imb.: force 12.8% pme mesh/force 1.117 Step Time 11116000 22232.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26378e+03 2.42102e+04 1.80023e+04 2.28052e+02 3.36535e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55488e+04 -2.10943e+03 -2.59134e+05 6.11457e+02 -1.45014e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46304e+04 -9.03832e+04 3.34870e+05 2.92413e+02 7.89650e+01 Constr. rmsd 2.98877e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11116999 vol min/aver 0.350! load imb.: force 9.4% pme mesh/force 1.125 Step Time 11117000 22234.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39539e+03 2.45857e+04 1.80336e+04 1.99734e+02 3.48069e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56774e+04 -2.84638e+03 -2.58466e+05 5.74905e+02 -1.44365e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52572e+04 -8.91078e+04 3.34930e+05 2.95768e+02 -2.63749e+02 Constr. rmsd 3.01542e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11117999 vol min/aver 0.346! load imb.: force 10.3% pme mesh/force 1.113 Step Time 11118000 22236.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41051e+03 2.46374e+04 1.79978e+04 1.87565e+02 3.54337e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55999e+04 -2.08448e+03 -2.58714e+05 6.10487e+02 -1.43812e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58994e+04 -8.79125e+04 3.35029e+05 2.99206e+02 7.69917e+02 Constr. rmsd 2.98660e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11118999 vol min/aver 0.346! load imb.: force 13.8% pme mesh/force 1.093 Step Time 11119000 22238.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39839e+03 2.47188e+04 1.79837e+04 1.83439e+02 3.49775e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55155e+04 -2.92923e+03 -2.57756e+05 6.02521e+02 -1.43786e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57144e+04 -8.80711e+04 3.34900e+05 2.98216e+02 -3.43610e+02 Constr. rmsd 3.03491e-06 DD step 11119999 vol min/aver 0.346 load imb.: force 9.5% pme mesh/force 1.116 Step Time 11120000 22240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28332e+03 2.44810e+04 1.81190e+04 1.60218e+02 3.57173e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58147e+04 -3.00546e+03 -2.57811e+05 5.95245e+02 -1.43791e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58384e+04 -8.79530e+04 3.34890e+05 2.98879e+02 -3.45291e+01 Constr. rmsd 3.04048e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11120999 vol min/aver 0.348! load imb.: force 11.5% pme mesh/force 1.115 Step Time 11121000 22242.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57291e+03 2.43593e+04 1.80871e+04 2.34041e+02 3.42597e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57290e+04 -2.95009e+03 -2.57768e+05 6.04990e+02 -1.43704e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49351e+04 -8.87693e+04 3.34910e+05 2.94044e+02 -1.04584e+02 Constr. rmsd 3.02114e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11121999 vol min/aver 0.345! load imb.: force 10.5% pme mesh/force 1.084 Step Time 11122000 22244.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52979e+03 2.43189e+04 1.79814e+04 1.49200e+02 3.55375e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59434e+04 -2.17282e+03 -2.59097e+05 6.29200e+02 -1.44164e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56304e+04 -8.85336e+04 3.34975e+05 2.97766e+02 3.82097e+02 Constr. rmsd 2.86065e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11122999 vol min/aver 0.343! load imb.: force 9.3% pme mesh/force 1.075 Step Time 11123000 22246.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37997e+03 2.46551e+04 1.81867e+04 2.26598e+02 3.36262e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54133e+04 -3.29550e+03 -2.57186e+05 5.70839e+02 -1.43687e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50620e+04 -8.86246e+04 3.34999e+05 2.94724e+02 -8.37173e+02 Constr. rmsd 3.13407e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 11123999 vol min/aver 0.335! load imb.: force 10.4% pme mesh/force 1.072 Step Time 11124000 22248.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64192e+03 2.47115e+04 1.82638e+04 1.86921e+02 3.47901e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54905e+04 -1.68766e+03 -2.58545e+05 6.27104e+02 -1.42832e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54497e+04 -8.73827e+04 3.35040e+05 2.96799e+02 -2.79923e+01 Constr. rmsd 2.96337e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11124999 vol min/aver 0.339! load imb.: force 8.6% pme mesh/force 1.089 Step Time 11125000 22250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44451e+03 2.46418e+04 1.80682e+04 1.94136e+02 3.60689e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58596e+04 -2.40958e+03 -2.57460e+05 6.09893e+02 -1.42444e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53599e+04 -8.70843e+04 3.35107e+05 2.96318e+02 1.17999e+02 Constr. rmsd 3.07000e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11125999 vol min/aver 0.337! load imb.: force 12.9% pme mesh/force 1.081 Step Time 11126000 22252.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39380e+03 2.46116e+04 1.80701e+04 1.96585e+02 3.43992e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56234e+04 -2.72651e+03 -2.57856e+05 6.16939e+02 -1.43630e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60349e+04 -8.75954e+04 3.35254e+05 2.99931e+02 5.29412e+00 Constr. rmsd 3.02192e-06 DD step 11126999 vol min/aver 0.341 load imb.: force 16.0% pme mesh/force 1.080 Step Time 11127000 22254.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59436e+03 2.40483e+04 1.81983e+04 1.90931e+02 3.49344e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58926e+04 -2.53504e+03 -2.58332e+05 6.30614e+02 -1.43818e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56562e+04 -8.81617e+04 3.35265e+05 2.97904e+02 -6.18591e+02 Constr. rmsd 3.01457e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11127999 vol min/aver 0.347! load imb.: force 12.6% pme mesh/force 1.124 Step Time 11128000 22256.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50354e+03 2.45222e+04 1.80040e+04 1.57306e+02 3.50293e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59919e+04 -2.23174e+03 -2.58762e+05 5.73999e+02 -1.43738e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57708e+04 -8.79674e+04 3.35436e+05 2.98517e+02 1.24041e+02 Constr. rmsd 2.91498e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11128999 vol min/aver 0.327! load imb.: force 8.5% pme mesh/force 1.122 Step Time 11129000 22258.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42837e+03 2.39799e+04 1.80570e+04 1.87225e+02 3.51861e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58519e+04 -1.87310e+03 -2.59142e+05 6.19949e+02 -1.44372e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56420e+04 -8.87301e+04 3.35416e+05 2.97828e+02 5.09550e+02 Constr. rmsd 3.16640e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11129999 vol min/aver 0.327! load imb.: force 8.1% pme mesh/force 1.084 Step Time 11130000 22260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32840e+03 2.43734e+04 1.82132e+04 1.96735e+02 3.51533e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56656e+04 -2.46595e+03 -2.59157e+05 5.66719e+02 -1.44763e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51435e+04 -8.96200e+04 3.35517e+05 2.95160e+02 2.90993e+02 Constr. rmsd 3.07726e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11130999 vol min/aver 0.336! load imb.: force 9.2% pme mesh/force 1.054 Step Time 11131000 22262.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39046e+03 2.44842e+04 1.80431e+04 1.80916e+02 3.52284e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59235e+04 -2.43259e+03 -2.59007e+05 5.84706e+02 -1.44310e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54939e+04 -8.88160e+04 3.35533e+05 2.97035e+02 8.44691e+00 Constr. rmsd 3.01773e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11131999 vol min/aver 0.329! load imb.: force 8.5% pme mesh/force 1.080 Step Time 11132000 22264.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46670e+03 2.43659e+04 1.80336e+04 1.85180e+02 3.48513e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59251e+04 -2.33202e+03 -2.58810e+05 5.81458e+02 -1.44099e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61363e+04 -8.79624e+04 3.35558e+05 3.00474e+02 -1.16770e+00 Constr. rmsd 2.99843e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11132999 vol min/aver 0.329! load imb.: force 9.5% pme mesh/force 1.095 Step Time 11133000 22266.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51832e+03 2.40700e+04 1.78981e+04 1.86090e+02 3.42470e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59008e+04 -1.91097e+03 -2.59182e+05 5.81154e+02 -1.44513e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51974e+04 -8.93160e+04 3.35605e+05 2.95448e+02 1.50145e+02 Constr. rmsd 3.01786e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11133999 vol min/aver 0.322! load imb.: force 10.4% pme mesh/force 1.138 Step Time 11134000 22268.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56718e+03 2.47361e+04 1.77857e+04 1.62959e+02 3.49476e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58147e+04 -2.42281e+03 -2.58260e+05 6.18116e+02 -1.43503e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55954e+04 -8.79079e+04 3.35749e+05 2.97578e+02 2.65565e+02 Constr. rmsd 2.99971e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11134999 vol min/aver 0.339! load imb.: force 9.7% pme mesh/force 1.118 Step Time 11135000 22270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54930e+03 2.48534e+04 1.80547e+04 2.32038e+02 3.46610e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58609e+04 -2.55869e+03 -2.58379e+05 6.13377e+02 -1.43308e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52557e+04 -8.80523e+04 3.35796e+05 2.95760e+02 -5.03541e+01 Constr. rmsd 3.15787e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11135999 vol min/aver 0.353! load imb.: force 8.7% pme mesh/force 1.102 Step Time 11136000 22272.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43782e+03 2.45979e+04 1.78438e+04 1.99537e+02 3.46917e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57910e+04 -2.34773e+03 -2.58672e+05 5.55331e+02 -1.44125e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56225e+04 -8.85025e+04 3.35841e+05 2.97724e+02 4.18860e+02 Constr. rmsd 2.93371e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11136999 vol min/aver 0.358! load imb.: force 9.1% pme mesh/force 1.105 Step Time 11137000 22274.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43323e+03 2.42364e+04 1.78555e+04 2.00871e+02 3.47194e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59943e+04 -3.01204e+03 -2.58054e+05 6.22961e+02 -1.44251e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52834e+04 -8.89679e+04 3.35839e+05 2.95908e+02 2.54863e+02 Constr. rmsd 2.93033e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11137999 vol min/aver 0.356! load imb.: force 8.0% pme mesh/force 1.111 Step Time 11138000 22276.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54368e+03 2.43862e+04 1.80387e+04 1.74479e+02 3.31537e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58778e+04 -2.43974e+03 -2.59317e+05 5.97476e+02 -1.44823e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47704e+04 -9.00523e+04 3.35873e+05 2.93163e+02 -3.14023e+02 Constr. rmsd 2.92049e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11138999 vol min/aver 0.344! load imb.: force 8.5% pme mesh/force 1.107 Step Time 11139000 22278.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45772e+03 2.41204e+04 1.80502e+04 2.02533e+02 3.49155e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60944e+04 -1.86027e+03 -2.59365e+05 6.53879e+02 -1.44154e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42065e+04 -8.99477e+04 3.35808e+05 2.90145e+02 -7.84390e+01 Constr. rmsd 2.98295e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11139999 vol min/aver 0.341! load imb.: force 8.1% pme mesh/force 1.123 Step Time 11140000 22280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35731e+03 2.43314e+04 1.79256e+04 2.37738e+02 3.53830e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59788e+04 -2.07737e+03 -2.59909e+05 5.96135e+02 -1.45021e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46498e+04 -9.03709e+04 3.35796e+05 2.92517e+02 -1.84106e+02 Constr. rmsd 2.90403e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11140999 vol min/aver 0.339! load imb.: force 10.0% pme mesh/force 1.091 Step Time 11141000 22282.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54848e+03 2.43589e+04 1.80699e+04 1.82543e+02 3.39114e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60770e+04 -2.45267e+03 -2.59065e+05 6.29481e+02 -1.44260e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57243e+04 -8.85357e+04 3.35883e+05 2.98268e+02 -2.79740e+02 Constr. rmsd 3.04255e-06 DD step 11141999 vol min/aver 0.322 load imb.: force 9.5% pme mesh/force 1.106 Step Time 11142000 22284.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53827e+03 2.41843e+04 1.81952e+04 1.70355e+02 3.43720e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59872e+04 -2.08035e+03 -2.59332e+05 5.87214e+02 -1.44312e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48986e+04 -8.94137e+04 3.35913e+05 2.93849e+02 -1.65775e+02 Constr. rmsd 3.12898e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11142999 vol min/aver 0.310! load imb.: force 9.1% pme mesh/force 1.110 Step Time 11143000 22286.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33667e+03 2.43283e+04 1.79500e+04 1.70498e+02 3.40814e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59238e+04 -2.42994e+03 -2.58644e+05 6.01785e+02 -1.44355e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48436e+04 -8.95116e+04 3.35940e+05 2.93554e+02 1.56924e+02 Constr. rmsd 3.09613e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11143999 vol min/aver 0.319! load imb.: force 11.2% pme mesh/force 1.099 Step Time 11144000 22288.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42476e+03 2.44383e+04 1.79298e+04 1.89177e+02 3.34292e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57304e+04 -2.74496e+03 -2.58063e+05 6.24882e+02 -1.44128e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47165e+04 -8.94111e+04 3.35850e+05 2.92874e+02 -4.14908e+02 Constr. rmsd 2.96151e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11144999 vol min/aver 0.307! load imb.: force 11.9% pme mesh/force 1.117 Step Time 11145000 22290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29181e+03 2.45546e+04 1.81272e+04 1.82599e+02 3.50249e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60745e+04 -2.69448e+03 -2.58757e+05 5.69594e+02 -1.44149e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49691e+04 -8.91799e+04 3.36069e+05 2.94226e+02 2.17875e+02 Constr. rmsd 2.92555e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11145999 vol min/aver 0.283! load imb.: force 9.7% pme mesh/force 1.103 Step Time 11146000 22292.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32428e+03 2.43901e+04 1.81131e+04 1.94475e+02 3.54588e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61108e+04 -2.59756e+03 -2.59144e+05 6.20735e+02 -1.44442e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47488e+04 -8.96933e+04 3.36052e+05 2.93047e+02 -2.77978e+02 Constr. rmsd 3.03831e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11146999 vol min/aver 0.287! load imb.: force 11.9% pme mesh/force 1.113 Step Time 11147000 22294.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46264e+03 2.42669e+04 1.80368e+04 2.05320e+02 3.47679e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61281e+04 -2.86590e+03 -2.57946e+05 5.96487e+02 -1.43639e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52651e+04 -8.83739e+04 3.36122e+05 2.95810e+02 6.84219e+01 Constr. rmsd 2.97898e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11147999 vol min/aver 0.298! load imb.: force 13.3% pme mesh/force 1.091 Step Time 11148000 22296.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36861e+03 2.42700e+04 1.79841e+04 2.01640e+02 3.42683e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61370e+04 -2.13736e+03 -2.59207e+05 6.63234e+02 -1.44293e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62255e+04 -8.80676e+04 3.36237e+05 3.00951e+02 5.11340e+02 Constr. rmsd 3.03389e-06 DD step 11148999 vol min/aver 0.302 load imb.: force 11.0% pme mesh/force 1.106 Step Time 11149000 22298.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47765e+03 2.45527e+04 1.80686e+04 1.80677e+02 3.41596e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61413e+04 -2.47513e+03 -2.58769e+05 6.24536e+02 -1.43783e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60466e+04 -8.77363e+04 3.36192e+05 2.99993e+02 8.72243e+01 Constr. rmsd 3.32199e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11149999 vol min/aver 0.284! load imb.: force 11.8% pme mesh/force 1.107 Step Time 11150000 22300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62177e+03 2.46866e+04 1.81734e+04 1.93845e+02 3.35795e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60049e+04 -2.73776e+03 -2.58252e+05 6.12463e+02 -1.43338e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53659e+04 -8.79724e+04 3.36254e+05 2.96350e+02 -3.58525e+02 Constr. rmsd 3.02884e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11150999 vol min/aver 0.274! load imb.: force 8.7% pme mesh/force 1.078 Step Time 11151000 22302.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49901e+03 2.39093e+04 1.78619e+04 2.63191e+02 3.45512e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59979e+04 -1.95590e+03 -2.59424e+05 6.00217e+02 -1.44794e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53347e+04 -8.94590e+04 3.36188e+05 2.96183e+02 -1.35438e+02 Constr. rmsd 3.11719e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 11151999 vol min/aver 0.279! load imb.: force 8.1% pme mesh/force 1.070 Step Time 11152000 22304.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45939e+03 2.44964e+04 1.79127e+04 1.95124e+02 3.48079e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61794e+04 -2.60884e+03 -2.58907e+05 5.83875e+02 -1.44209e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56829e+04 -8.85258e+04 3.36278e+05 2.98047e+02 4.60981e+01 Constr. rmsd 3.19009e-06 DD step 11152999 vol min/aver 0.311 load imb.: force 10.1% pme mesh/force 1.119 Step Time 11153000 22306.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48789e+03 2.42514e+04 1.80215e+04 1.96482e+02 3.41832e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59875e+04 -2.48213e+03 -2.59520e+05 5.84854e+02 -1.45054e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51901e+04 -8.98636e+04 3.36341e+05 2.95409e+02 -1.39507e+02 Constr. rmsd 2.92326e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11153999 vol min/aver 0.296! load imb.: force 10.2% pme mesh/force 1.100 Step Time 11154000 22308.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40781e+03 2.43126e+04 1.79285e+04 1.98843e+02 3.47582e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61911e+04 -2.41920e+03 -2.58934e+05 6.22735e+02 -1.44216e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47258e+04 -8.94905e+04 3.36444e+05 2.92924e+02 6.87412e+01 Constr. rmsd 3.02657e-06 DD step 11154999 vol min/aver 0.301 load imb.: force 9.9% pme mesh/force 1.122 Step Time 11155000 22310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54053e+03 2.41581e+04 1.78604e+04 1.72098e+02 3.29018e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60390e+04 -1.86978e+03 -2.59594e+05 6.11524e+02 -1.44792e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53494e+04 -8.94423e+04 3.36455e+05 2.96262e+02 -5.89004e+01 Constr. rmsd 2.95282e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 11155999 vol min/aver 0.320! load imb.: force 10.6% pme mesh/force 1.108 Step Time 11156000 22312.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61479e+03 2.43308e+04 1.78504e+04 1.74929e+02 3.57971e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61788e+04 -2.31309e+03 -2.59122e+05 6.06348e+02 -1.44099e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54274e+04 -8.86721e+04 3.36448e+05 2.96679e+02 1.87490e+02 Constr. rmsd 3.14340e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11156999 vol min/aver 0.315! load imb.: force 13.0% pme mesh/force 1.070 Step Time 11157000 22314.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44329e+03 2.44938e+04 1.80375e+04 1.74978e+02 3.48066e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62574e+04 -2.59972e+03 -2.58757e+05 6.06125e+02 -1.43863e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54800e+04 -8.83830e+04 3.36561e+05 2.96961e+02 2.46411e+02 Constr. rmsd 3.17174e-06 DD step 11157999 vol min/aver 0.313 load imb.: force 10.0% pme mesh/force 1.066 Step Time 11158000 22316.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43010e+03 2.43924e+04 1.80431e+04 1.63663e+02 3.48315e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59038e+04 -1.88904e+03 -2.58882e+05 6.12271e+02 -1.43743e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56929e+04 -8.80498e+04 3.36389e+05 2.98101e+02 1.67386e+02 Constr. rmsd 2.98537e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 11158999 vol min/aver 0.316! load imb.: force 10.2% pme mesh/force 1.091 Step Time 11159000 22318.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36177e+03 2.41152e+04 1.80227e+04 1.90121e+02 3.47372e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60560e+04 -1.97548e+03 -2.59219e+05 5.81200e+02 -1.44394e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51154e+04 -8.92781e+04 3.36462e+05 2.95009e+02 2.10067e+02 Constr. rmsd 3.04612e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 11159999 vol min/aver 0.314! load imb.: force 8.2% pme mesh/force 1.097 Step Time 11160000 22320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25531e+03 2.43225e+04 1.80350e+04 2.05788e+02 3.45387e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59895e+04 -2.94416e+03 -2.58710e+05 5.98135e+02 -1.44794e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50188e+04 -8.97755e+04 3.36736e+05 2.94492e+02 -1.90897e+02 Constr. rmsd 2.90331e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11160999 vol min/aver 0.318! load imb.: force 8.6% pme mesh/force 1.104 Step Time 11161000 22322.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63347e+03 2.41376e+04 1.79794e+04 1.70224e+02 3.47920e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60724e+04 -2.59642e+03 -2.59274e+05 6.20879e+02 -1.44777e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46502e+04 -9.01270e+04 3.36841e+05 2.92519e+02 1.90268e+02 Constr. rmsd 2.95120e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11161999 vol min/aver 0.298! load imb.: force 10.5% pme mesh/force 1.077 Step Time 11162000 22324.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54845e+03 2.42208e+04 1.81710e+04 1.61556e+02 3.45826e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59268e+04 -1.94870e+03 -2.60220e+05 6.37618e+02 -1.45044e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47161e+04 -9.03281e+04 3.36765e+05 2.92872e+02 1.28436e+02 Constr. rmsd 2.88444e-06 DD step 11162999 vol min/aver 0.290 load imb.: force 10.3% pme mesh/force 1.075 Step Time 11163000 22326.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49551e+03 2.39031e+04 1.79680e+04 1.81262e+02 3.38811e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59825e+04 -2.27574e+03 -2.59447e+05 6.07222e+02 -1.45197e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47502e+04 -9.04464e+04 3.36731e+05 2.93055e+02 -1.19489e+02 Constr. rmsd 3.07119e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11163999 vol min/aver 0.299! load imb.: force 7.4% pme mesh/force 1.122 Step Time 11164000 22328.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47996e+03 2.41983e+04 1.80270e+04 1.61710e+02 3.36318e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59618e+04 -2.38634e+03 -2.59681e+05 5.87489e+02 -1.45288e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53675e+04 -8.99208e+04 3.36821e+05 2.96359e+02 1.18118e+02 Constr. rmsd 3.02887e-06 DD step 11164999 vol min/aver 0.316 load imb.: force 9.5% pme mesh/force 1.136 Step Time 11165000 22330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57707e+03 2.45631e+04 1.80235e+04 2.04723e+02 3.38726e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64664e+04 -2.49526e+03 -2.59505e+05 6.09203e+02 -1.44169e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44453e+04 -8.97241e+04 3.36936e+05 2.91422e+02 -7.40864e+01 Constr. rmsd 2.96276e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11165999 vol min/aver 0.306! load imb.: force 9.5% pme mesh/force 1.105 Step Time 11166000 22332.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54836e+03 2.43176e+04 1.78819e+04 1.84578e+02 3.41443e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59455e+04 -2.67758e+03 -2.58762e+05 5.75410e+02 -1.44572e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54230e+04 -8.91492e+04 3.36905e+05 2.96656e+02 -2.42755e+02 Constr. rmsd 2.99919e-06 DD step 11166999 vol min/aver 0.322 load imb.: force 9.5% pme mesh/force 1.091 Step Time 11167000 22334.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59728e+03 2.46826e+04 1.80284e+04 2.10651e+02 3.38307e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59422e+04 -2.01877e+03 -2.59467e+05 6.28350e+02 -1.44013e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59055e+04 -8.81076e+04 3.36966e+05 2.99238e+02 4.35866e+02 Constr. rmsd 3.00449e-06 DD step 11167999 vol min/aver 0.334 load imb.: force 12.2% pme mesh/force 1.128 Step Time 11168000 22336.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29891e+03 2.41538e+04 1.80241e+04 1.81286e+02 3.47441e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61267e+04 -2.26772e+03 -2.59619e+05 5.87049e+02 -1.45040e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50435e+04 -8.99969e+04 3.36880e+05 2.94624e+02 2.93656e+02 Constr. rmsd 2.98351e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11168999 vol min/aver 0.339! load imb.: force 10.2% pme mesh/force 1.110 Step Time 11169000 22338.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30680e+03 2.41183e+04 1.80190e+04 1.89914e+02 3.52271e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60835e+04 -2.12028e+03 -2.58656e+05 6.96775e+02 -1.43839e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47350e+04 -8.91042e+04 3.36854e+05 2.92973e+02 2.24608e+02 Constr. rmsd 2.87833e-06 DD step 11169999 vol min/aver 0.335 load imb.: force 13.1% pme mesh/force 1.140 Step Time 11170000 22340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37204e+03 2.41288e+04 1.81300e+04 2.20564e+02 3.48920e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57731e+04 -2.67540e+03 -2.58638e+05 6.40167e+02 -1.44559e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54240e+04 -8.91354e+04 3.36915e+05 2.96661e+02 9.74721e+00 Constr. rmsd 3.16674e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11170999 vol min/aver 0.330! load imb.: force 11.0% pme mesh/force 1.111 Step Time 11171000 22342.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46606e+03 2.45482e+04 1.81151e+04 1.96881e+02 3.41872e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57933e+04 -2.86114e+03 -2.58119e+05 5.78520e+02 -1.43863e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54258e+04 -8.84377e+04 3.37039e+05 2.96671e+02 1.31458e+02 Constr. rmsd 2.97295e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11171999 vol min/aver 0.322! load imb.: force 8.8% pme mesh/force 1.083 Step Time 11172000 22344.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41240e+03 2.42635e+04 1.81091e+04 1.76895e+02 3.35431e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59958e+04 -2.06877e+03 -2.59698e+05 6.05130e+02 -1.44849e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53157e+04 -8.95335e+04 3.37101e+05 2.96081e+02 -3.69846e+02 Constr. rmsd 2.86172e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11172999 vol min/aver 0.331! load imb.: force 10.6% pme mesh/force 1.085 Step Time 11173000 22346.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57210e+03 2.43479e+04 1.82522e+04 2.19865e+02 3.39789e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56935e+04 -2.30062e+03 -2.59200e+05 6.10950e+02 -1.44406e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55953e+04 -8.88111e+04 3.37197e+05 2.97578e+02 -1.73011e+01 Constr. rmsd 2.93274e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 11173999 vol min/aver 0.302! load imb.: force 10.1% pme mesh/force 1.124 Step Time 11174000 22348.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54715e+03 2.46964e+04 1.79284e+04 1.55448e+02 3.34630e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60087e+04 -2.03670e+03 -2.58508e+05 6.09744e+02 -1.43252e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59025e+04 -8.73496e+04 3.37209e+05 2.99222e+02 6.18321e+01 Constr. rmsd 3.21951e-06 DD step 11174999 vol min/aver 0.325 load imb.: force 8.6% pme mesh/force 1.129 Step Time 11175000 22350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42559e+03 2.44700e+04 1.80503e+04 2.09163e+02 3.42441e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62286e+04 -2.27763e+03 -2.59249e+05 6.34194e+02 -1.44084e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55000e+04 -8.85839e+04 3.37169e+05 2.97068e+02 -1.88407e+02 Constr. rmsd 3.02040e-06 DD step 11175999 vol min/aver 0.340 load imb.: force 9.8% pme mesh/force 1.118 Step Time 11176000 22352.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37252e+03 2.44262e+04 1.79564e+04 1.67392e+02 3.39933e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60479e+04 -2.79446e+03 -2.57925e+05 6.16733e+02 -1.43733e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56931e+04 -8.80400e+04 3.37231e+05 2.98101e+02 1.18317e+02 Constr. rmsd 3.02481e-06 DD step 11176999 vol min/aver 0.308 load imb.: force 13.1% pme mesh/force 1.102 Step Time 11177000 22354.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46594e+03 2.44900e+04 1.78841e+04 2.23810e+02 3.29067e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61261e+04 -2.68214e+03 -2.58109e+05 5.96016e+02 -1.43715e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53714e+04 -8.83435e+04 3.37138e+05 2.96380e+02 -4.28311e+02 Constr. rmsd 2.92508e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11177999 vol min/aver 0.329! load imb.: force 12.3% pme mesh/force 1.083 Step Time 11178000 22356.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55473e+03 2.44000e+04 1.79099e+04 1.77232e+02 3.36433e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62577e+04 -2.78322e+03 -2.58542e+05 6.32954e+02 -1.44028e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57586e+04 -8.82694e+04 3.37231e+05 2.98452e+02 -1.82957e+02 Constr. rmsd 3.00289e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11178999 vol min/aver 0.326! load imb.: force 10.9% pme mesh/force 1.118 Step Time 11179000 22358.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54246e+03 2.43771e+04 1.80046e+04 2.11686e+02 3.37149e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64301e+04 -3.02445e+03 -2.57412e+05 5.97413e+02 -1.42901e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52444e+04 -8.76569e+04 3.37231e+05 2.95700e+02 -1.63388e+02 Constr. rmsd 3.04975e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11179999 vol min/aver 0.312! load imb.: force 13.4% pme mesh/force 1.079 Step Time 11180000 22360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44067e+03 2.46064e+04 1.80915e+04 2.34574e+02 3.28353e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59100e+04 -2.19285e+03 -2.58947e+05 5.55443e+02 -1.44018e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49967e+04 -8.90210e+04 3.37297e+05 2.94374e+02 1.51483e+02 Constr. rmsd 2.95447e-06 DD step 11180999 vol min/aver 0.320 load imb.: force 10.0% pme mesh/force 1.134 Step Time 11181000 22362.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32501e+03 2.41806e+04 1.80147e+04 2.03654e+02 3.52857e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62259e+04 -2.02382e+03 -2.59220e+05 5.92387e+02 -1.44173e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53977e+04 -8.87755e+04 3.37401e+05 2.96520e+02 3.77585e+02 Constr. rmsd 2.97539e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11181999 vol min/aver 0.334! load imb.: force 9.7% pme mesh/force 1.128 Step Time 11182000 22364.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58993e+03 2.39474e+04 1.79975e+04 1.56639e+02 3.37865e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62831e+04 -2.78300e+03 -2.59124e+05 5.78728e+02 -1.44975e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51615e+04 -8.98133e+04 3.37352e+05 2.95256e+02 -3.80932e+02 Constr. rmsd 3.07587e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11182999 vol min/aver 0.323! load imb.: force 12.1% pme mesh/force 1.124 Step Time 11183000 22366.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55455e+03 2.46410e+04 1.80087e+04 1.55863e+02 3.30690e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61194e+04 -2.43494e+03 -2.58930e+05 6.12004e+02 -1.43966e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55771e+04 -8.83892e+04 3.37438e+05 2.97481e+02 -4.53755e+02 Constr. rmsd 3.10175e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11183999 vol min/aver 0.291! load imb.: force 11.5% pme mesh/force 1.083 Step Time 11184000 22368.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53166e+03 2.41268e+04 1.79097e+04 1.82626e+02 3.39313e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61452e+04 -2.17702e+03 -2.59165e+05 5.72517e+02 -1.44480e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52662e+04 -8.92140e+04 3.37571e+05 2.95816e+02 -5.77105e+01 Constr. rmsd 3.07230e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11184999 vol min/aver 0.290! load imb.: force 11.5% pme mesh/force 1.084 Step Time 11185000 22370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34724e+03 2.38334e+04 1.79674e+04 1.81847e+02 3.54502e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63675e+04 -2.03324e+03 -2.59628e+05 6.29841e+02 -1.44789e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56890e+04 -8.90998e+04 3.37613e+05 2.98080e+02 -2.43586e+01 Constr. rmsd 3.13191e-06 DD step 11185999 vol min/aver 0.305 load imb.: force 11.7% pme mesh/force 1.111 Step Time 11186000 22372.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37862e+03 2.44150e+04 1.78639e+04 2.15298e+02 3.52612e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62542e+04 -3.02386e+03 -2.58763e+05 5.98861e+02 -1.44535e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58513e+04 -8.86836e+04 3.37649e+05 2.98948e+02 5.52212e+01 Constr. rmsd 3.01602e-06 DD step 11186999 vol min/aver 0.306 load imb.: force 9.5% pme mesh/force 1.104 Step Time 11187000 22374.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54214e+03 2.43038e+04 1.79133e+04 1.69669e+02 3.43812e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63574e+04 -2.25515e+03 -2.59420e+05 6.06248e+02 -1.44345e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55620e+04 -8.87826e+04 3.37777e+05 2.97400e+02 -1.75206e+02 Constr. rmsd 3.06190e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11187999 vol min/aver 0.328! load imb.: force 9.6% pme mesh/force 1.078 Step Time 11188000 22376.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61793e+03 2.45226e+04 1.80124e+04 1.80781e+02 3.47733e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63643e+04 -2.56732e+03 -2.59227e+05 5.74077e+02 -1.44045e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52342e+04 -8.88108e+04 3.37868e+05 2.95645e+02 3.13220e+02 Constr. rmsd 2.97346e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 11188999 vol min/aver 0.324! load imb.: force 10.8% pme mesh/force 1.104 Step Time 11189000 22378.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41013e+03 2.43211e+04 1.77711e+04 1.69407e+02 3.35802e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62868e+04 -2.66530e+03 -2.59112e+05 6.04389e+02 -1.44857e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48643e+04 -8.99924e+04 3.37858e+05 2.93665e+02 5.37546e+01 Constr. rmsd 2.92955e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11189999 vol min/aver 0.327! load imb.: force 13.1% pme mesh/force 1.077 Step Time 11190000 22380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48232e+03 2.42141e+04 1.78927e+04 1.76932e+02 3.47544e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62895e+04 -2.42392e+03 -2.59738e+05 6.48953e+02 -1.44982e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45627e+04 -9.04194e+04 3.38006e+05 2.92051e+02 -4.21211e+01 Constr. rmsd 2.93743e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 11190999 vol min/aver 0.315! load imb.: force 10.3% pme mesh/force 1.107 Step Time 11191000 22382.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61611e+03 2.40943e+04 1.79275e+04 1.83441e+02 3.46519e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64338e+04 -2.58515e+03 -2.59366e+05 6.52818e+02 -1.44578e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53803e+04 -8.91978e+04 3.37941e+05 2.96427e+02 -3.50114e+02 Constr. rmsd 2.98618e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11191999 vol min/aver 0.317! load imb.: force 10.7% pme mesh/force 1.108 Step Time 11192000 22384.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.73733e+03 2.36884e+04 1.80119e+04 1.63102e+02 3.46221e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62929e+04 -2.11463e+03 -2.60075e+05 6.24229e+02 -1.45209e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48396e+04 -9.03695e+04 3.37873e+05 2.93533e+02 1.42044e+02 Constr. rmsd 2.85667e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 11192999 vol min/aver 0.331! load imb.: force 10.4% pme mesh/force 1.096 Step Time 11193000 22386.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56602e+03 2.43996e+04 1.79919e+04 2.01007e+02 3.50389e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64686e+04 -2.59533e+03 -2.59503e+05 6.46197e+02 -1.44321e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46098e+04 -8.97113e+04 3.37918e+05 2.92303e+02 -8.63439e+01 Constr. rmsd 3.04013e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11193999 vol min/aver 0.328! load imb.: force 10.4% pme mesh/force 1.091 Step Time 11194000 22388.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30411e+03 2.42219e+04 1.80508e+04 1.92139e+02 3.46089e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63161e+04 -2.55080e+03 -2.58788e+05 6.12577e+02 -1.44180e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52958e+04 -8.88846e+04 3.37876e+05 2.95975e+02 -1.09376e+02 Constr. rmsd 3.11531e-06 DD step 11194999 vol min/aver 0.315 load imb.: force 10.4% pme mesh/force 1.087 Step Time 11195000 22390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48941e+03 2.42673e+04 1.78660e+04 1.84773e+02 3.35121e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60550e+04 -2.54608e+03 -2.58842e+05 5.71494e+02 -1.44603e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54040e+04 -8.91994e+04 3.37975e+05 2.96554e+02 -2.94597e+02 Constr. rmsd 3.08647e-06 DD step 11195999 vol min/aver 0.314 load imb.: force 11.1% pme mesh/force 1.069 Step Time 11196000 22392.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66463e+03 2.42187e+04 1.79724e+04 1.89420e+02 3.41760e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63638e+04 -2.39486e+03 -2.58312e+05 5.86517e+02 -1.43294e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53362e+04 -8.79575e+04 3.38062e+05 2.96191e+02 -1.66962e+02 Constr. rmsd 3.10038e-06 DD step 11196999 vol min/aver 0.320 load imb.: force 8.8% pme mesh/force 1.124 Step Time 11197000 22394.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45893e+03 2.42734e+04 1.80398e+04 1.92421e+02 3.47347e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61252e+04 -2.63694e+03 -2.58754e+05 6.04030e+02 -1.44224e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50538e+04 -8.91701e+04 3.38191e+05 2.94680e+02 5.81069e+01 Constr. rmsd 2.98726e-06 DD step 11197999 vol min/aver 0.317 load imb.: force 11.4% pme mesh/force 1.073 Step Time 11198000 22396.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40692e+03 2.43385e+04 1.80069e+04 1.68135e+02 3.42502e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61668e+04 -2.52346e+03 -2.58524e+05 6.23597e+02 -1.43912e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58749e+04 -8.80370e+04 3.38163e+05 2.99075e+02 -1.43162e+02 Constr. rmsd 3.07735e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11198999 vol min/aver 0.319! load imb.: force 9.8% pme mesh/force 1.069 Step Time 11199000 22398.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49774e+03 2.43518e+04 1.80643e+04 1.65124e+02 3.42540e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59668e+04 -2.48318e+03 -2.58735e+05 6.45743e+02 -1.44101e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57949e+04 -8.83065e+04 3.38198e+05 2.98647e+02 -3.46706e+02 Constr. rmsd 2.98592e-06 DD step 11199999 vol min/aver 0.318 load imb.: force 8.9% pme mesh/force 1.095 Step Time 11200000 22400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33540e+03 2.40664e+04 1.81457e+04 2.39132e+02 3.42792e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61420e+04 -2.46353e+03 -2.59032e+05 6.06296e+02 -1.44532e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52280e+04 -8.93042e+04 3.38161e+05 2.95612e+02 -6.69231e+01 Constr. rmsd 3.09038e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11200999 vol min/aver 0.320! load imb.: force 10.2% pme mesh/force 1.106 Step Time 11201000 22402.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.19616e+03 2.44940e+04 1.79815e+04 1.69842e+02 3.52329e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59714e+04 -3.16698e+03 -2.58158e+05 6.04508e+02 -1.44385e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47903e+04 -8.95944e+04 3.38289e+05 2.93269e+02 2.34978e+02 Constr. rmsd 2.99421e-06 DD step 11201999 vol min/aver 0.316 load imb.: force 8.1% pme mesh/force 1.100 Step Time 11202000 22404.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50183e+03 2.45615e+04 1.80925e+04 1.83534e+02 3.50091e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61010e+04 -2.92959e+03 -2.58684e+05 6.51078e+02 -1.44021e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57303e+04 -8.82908e+04 3.38277e+05 2.98300e+02 -1.60799e+02 Constr. rmsd 2.97699e-06 DD step 11202999 vol min/aver 0.302 load imb.: force 11.1% pme mesh/force 1.097 Step Time 11203000 22406.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59833e+03 2.46019e+04 1.78139e+04 1.85670e+02 3.42204e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60586e+04 -2.83475e+03 -2.58506e+05 5.87044e+02 -1.44074e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58146e+04 -8.82591e+04 3.38238e+05 2.98752e+02 -4.59963e+02 Constr. rmsd 2.94524e-06 DD step 11203999 vol min/aver 0.310 load imb.: force 10.0% pme mesh/force 1.088 Step Time 11204000 22408.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46976e+03 2.44922e+04 1.80765e+04 2.02765e+02 3.49767e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59281e+04 -2.11542e+03 -2.59231e+05 6.19535e+02 -1.44059e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54806e+04 -8.85788e+04 3.38285e+05 2.96964e+02 2.93789e+02 Constr. rmsd 3.06370e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11204999 vol min/aver 0.317! load imb.: force 9.6% pme mesh/force 1.119 Step Time 11205000 22410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56691e+03 2.44583e+04 1.81972e+04 1.63609e+02 3.48271e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61911e+04 -2.23314e+03 -2.58914e+05 6.38215e+02 -1.43449e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49951e+04 -8.84540e+04 3.38396e+05 2.94365e+02 5.69516e+01 Constr. rmsd 2.98837e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11205999 vol min/aver 0.294! load imb.: force 8.8% pme mesh/force 1.091 Step Time 11206000 22412.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47005e+03 2.45451e+04 1.83053e+04 1.91720e+02 3.51328e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59061e+04 -2.58680e+03 -2.57706e+05 5.79595e+02 -1.42782e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56666e+04 -8.71151e+04 3.38334e+05 2.97960e+02 1.00579e+02 Constr. rmsd 2.96568e-06 DD step 11206999 vol min/aver 0.309 load imb.: force 11.2% pme mesh/force 1.068 Step Time 11207000 22414.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60360e+03 2.40059e+04 1.82375e+04 1.95143e+02 3.47844e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58482e+04 -2.17814e+03 -2.58583e+05 6.21066e+02 -1.43772e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60311e+04 -8.77405e+04 3.38297e+05 2.99911e+02 1.37804e+02 Constr. rmsd 3.12326e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11207999 vol min/aver 0.311! load imb.: force 14.2% pme mesh/force 1.104 Step Time 11208000 22416.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60214e+03 2.48017e+04 1.81829e+04 1.98121e+02 3.41901e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59008e+04 -2.35405e+03 -2.58129e+05 6.30697e+02 -1.42747e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53366e+04 -8.74106e+04 3.38361e+05 2.96193e+02 -3.05303e+02 Constr. rmsd 2.98945e-06 DD step 11208999 vol min/aver 0.316 load imb.: force 15.2% pme mesh/force 1.086 Step Time 11209000 22418.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42696e+03 2.45755e+04 1.82005e+04 1.91239e+02 3.37024e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58384e+04 -2.20003e+03 -2.58577e+05 6.12941e+02 -1.43562e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52844e+04 -8.82772e+04 3.38388e+05 2.95914e+02 1.34645e+02 Constr. rmsd 3.00042e-06 DD step 11209999 vol min/aver 0.324 load imb.: force 9.6% pme mesh/force 1.114 Step Time 11210000 22420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54785e+03 2.39057e+04 1.80855e+04 1.62811e+02 3.45105e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59732e+04 -2.45460e+03 -2.58300e+05 6.12618e+02 -1.44016e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54530e+04 -8.85632e+04 3.38329e+05 2.96816e+02 3.47229e+01 Constr. rmsd 2.89039e-06 DD step 11210999 vol min/aver 0.298 load imb.: force 13.8% pme mesh/force 1.062 Step Time 11211000 22422.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44232e+03 2.42198e+04 1.80289e+04 2.00918e+02 3.40203e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61776e+04 -3.01352e+03 -2.58099e+05 6.06989e+02 -1.44034e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53795e+04 -8.86547e+04 3.38384e+05 2.96423e+02 -1.50996e+02 Constr. rmsd 3.10883e-06 DD step 11211999 vol min/aver 0.316 load imb.: force 11.7% pme mesh/force 1.089 Step Time 11212000 22424.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46189e+03 2.42768e+04 1.81598e+04 1.80133e+02 3.39801e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59753e+04 -2.32122e+03 -2.58723e+05 6.03628e+02 -1.43988e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51208e+04 -8.88676e+04 3.38351e+05 2.95038e+02 -2.63533e+02 Constr. rmsd 2.98412e-06 DD step 11212999 vol min/aver 0.324 load imb.: force 9.8% pme mesh/force 1.079 Step Time 11213000 22426.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43315e+03 2.38268e+04 1.79834e+04 1.70162e+02 3.47646e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62954e+04 -2.22562e+03 -2.60032e+05 5.96812e+02 -1.45475e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46064e+04 -9.08686e+04 3.38361e+05 2.92285e+02 -2.91762e+02 Constr. rmsd 3.00756e-06 DD step 11213999 vol min/aver 0.329 load imb.: force 9.6% pme mesh/force 1.112 Step Time 11214000 22428.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34649e+03 2.39403e+04 1.79830e+04 1.66225e+02 3.50400e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59431e+04 -1.49722e+03 -2.60387e+05 6.04024e+02 -1.45397e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46301e+04 -9.07668e+04 3.38452e+05 2.92411e+02 2.10155e+02 Constr. rmsd 2.95489e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11214999 vol min/aver 0.381! load imb.: force 13.1% pme mesh/force 1.102 Step Time 11215000 22430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55129e+03 2.42244e+04 1.79391e+04 1.82651e+02 3.48712e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61916e+04 -2.07162e+03 -2.59663e+05 6.15811e+02 -1.44542e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48055e+04 -8.97368e+04 3.38525e+05 2.93350e+02 -1.66099e+02 Constr. rmsd 2.88494e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11215999 vol min/aver 0.310! load imb.: force 10.7% pme mesh/force 1.117 Step Time 11216000 22432.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57031e+03 2.41235e+04 1.80880e+04 1.70158e+02 3.42605e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61387e+04 -2.62130e+03 -2.59056e+05 6.66961e+02 -1.44494e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51028e+04 -8.93907e+04 3.38507e+05 2.94942e+02 4.87543e+02 Constr. rmsd 3.03306e-06 DD step 11216999 vol min/aver 0.322 load imb.: force 8.7% pme mesh/force 1.139 Step Time 11217000 22434.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62994e+03 2.41279e+04 1.80173e+04 2.02957e+02 3.34060e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61583e+04 -2.61147e+03 -2.58563e+05 6.46116e+02 -1.44051e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55204e+04 -8.85309e+04 3.38681e+05 2.97177e+02 -6.44431e+02 Constr. rmsd 3.10175e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11217999 vol min/aver 0.327! load imb.: force 8.9% pme mesh/force 1.137 Step Time 11218000 22436.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50290e+03 2.40550e+04 1.80752e+04 1.94511e+02 3.52557e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60376e+04 -2.62144e+03 -2.59604e+05 6.21879e+02 -1.45213e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54711e+04 -8.97422e+04 3.38834e+05 2.96913e+02 1.34562e+02 Constr. rmsd 2.90740e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11218999 vol min/aver 0.321! load imb.: force 10.1% pme mesh/force 1.131 Step Time 11219000 22438.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52838e+03 2.41515e+04 1.79805e+04 2.25890e+02 3.37772e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61686e+04 -2.27654e+03 -2.59442e+05 6.57676e+02 -1.44629e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46235e+04 -9.00052e+04 3.38754e+05 2.92376e+02 -2.45623e+02 Constr. rmsd 2.92135e-06 DD step 11219999 vol min/aver 0.304 load imb.: force 20.5% pme mesh/force 1.023 Step Time 11220000 22440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31675e+03 2.42951e+04 1.79991e+04 2.20647e+02 3.43002e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61520e+04 -2.65171e+03 -2.59031e+05 6.46663e+02 -1.44622e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51072e+04 -8.95150e+04 3.38685e+05 2.94965e+02 -6.67134e+01 Constr. rmsd 3.11405e-06 DD step 11220999 vol min/aver 0.299 load imb.: force 9.5% pme mesh/force 1.122 Step Time 11221000 22442.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53838e+03 2.41806e+04 1.79246e+04 1.91322e+02 3.49169e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61331e+04 -1.81183e+03 -2.59593e+05 6.58947e+02 -1.44286e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48833e+04 -8.94029e+04 3.38856e+05 2.93767e+02 2.32941e+02 Constr. rmsd 2.98343e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11221999 vol min/aver 0.317! load imb.: force 11.7% pme mesh/force 1.110 Step Time 11222000 22444.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60816e+03 2.47683e+04 1.78348e+04 2.21546e+02 3.34901e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59491e+04 -2.40152e+03 -2.58986e+05 6.03694e+02 -1.44053e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53290e+04 -8.87238e+04 3.38904e+05 2.96152e+02 -3.61516e+02 Constr. rmsd 2.88539e-06 DD step 11222999 vol min/aver 0.335 load imb.: force 9.8% pme mesh/force 1.144 Step Time 11223000 22446.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44087e+03 2.44115e+04 1.80265e+04 2.04197e+02 3.46898e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59492e+04 -1.95318e+03 -2.58772e+05 6.27515e+02 -1.43596e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53848e+04 -8.82115e+04 3.38840e+05 2.96451e+02 -4.98898e+01 Constr. rmsd 3.01371e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11223999 vol min/aver 0.335! load imb.: force 10.1% pme mesh/force 1.091 Step Time 11224000 22448.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56021e+03 2.46869e+04 1.79731e+04 1.83497e+02 3.39430e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58785e+04 -2.89226e+03 -2.58799e+05 6.10449e+02 -1.44404e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53242e+04 -8.90798e+04 3.39030e+05 2.96127e+02 -3.69878e+02 Constr. rmsd 2.98663e-06 DD step 11224999 vol min/aver 0.318 load imb.: force 11.8% pme mesh/force 1.106 Step Time 11225000 22450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50696e+03 2.44147e+04 1.78125e+04 1.62492e+02 3.41944e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60413e+04 -1.67848e+03 -2.60158e+05 6.25643e+02 -1.44854e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54641e+04 -8.93895e+04 3.39114e+05 2.96876e+02 3.20168e+02 Constr. rmsd 2.92133e-06 DD step 11225999 vol min/aver 0.320 load imb.: force 9.4% pme mesh/force 1.124 Step Time 11226000 22452.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54669e+03 2.45514e+04 1.79601e+04 2.32775e+02 3.42923e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61057e+04 -2.67823e+03 -2.58718e+05 6.02115e+02 -1.43968e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45674e+04 -8.94009e+04 3.39171e+05 2.92076e+02 -1.64892e+02 Constr. rmsd 2.84409e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11226999 vol min/aver 0.323! load imb.: force 12.0% pme mesh/force 1.100 Step Time 11227000 22454.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52788e+03 2.42729e+04 1.79825e+04 1.88100e+02 3.44794e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61129e+04 -2.35925e+03 -2.59144e+05 6.31132e+02 -1.44340e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47476e+04 -8.95924e+04 3.39273e+05 2.93040e+02 -2.07536e+02 Constr. rmsd 2.92701e-06 DD step 11227999 vol min/aver 0.314 load imb.: force 11.7% pme mesh/force 1.107 Step Time 11228000 22456.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40229e+03 2.44137e+04 1.81601e+04 1.87053e+02 3.35869e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60511e+04 -2.45446e+03 -2.59872e+05 5.86955e+02 -1.45167e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49418e+04 -9.02249e+04 3.39352e+05 2.94080e+02 -3.40473e+02 Constr. rmsd 2.99172e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11228999 vol min/aver 0.317! load imb.: force 9.3% pme mesh/force 1.072 Step Time 11229000 22458.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46731e+03 2.39912e+04 1.80594e+04 2.46393e+02 3.36887e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60574e+04 -2.24103e+03 -2.59451e+05 6.00297e+02 -1.44901e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46630e+04 -9.02380e+04 3.39246e+05 2.92588e+02 -5.22099e+02 Constr. rmsd 2.98588e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11229999 vol min/aver 0.333! load imb.: force 10.7% pme mesh/force 1.123 Step Time 11230000 22460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60879e+03 2.44237e+04 1.78038e+04 2.07269e+02 3.42418e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61615e+04 -2.68651e+03 -2.58944e+05 6.01507e+02 -1.44400e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50863e+04 -8.93139e+04 3.39186e+05 2.94853e+02 -3.18815e+02 Constr. rmsd 3.07738e-06 DD step 11230999 vol min/aver 0.354 load imb.: force 8.5% pme mesh/force 1.070 Step Time 11231000 22462.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53289e+03 2.42245e+04 1.79163e+04 1.80209e+02 3.31881e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59370e+04 -2.34022e+03 -2.59504e+05 6.37186e+02 -1.45097e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51664e+04 -8.99309e+04 3.39115e+05 2.95282e+02 -4.01302e+02 Constr. rmsd 2.98217e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11231999 vol min/aver 0.339! load imb.: force 10.2% pme mesh/force 1.094 Step Time 11232000 22464.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43281e+03 2.41515e+04 1.79394e+04 1.96889e+02 3.42544e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58918e+04 -2.05931e+03 -2.59380e+05 6.46067e+02 -1.44755e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48097e+04 -8.99454e+04 3.39256e+05 2.93373e+02 -2.51795e+02 Constr. rmsd 3.07164e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11232999 vol min/aver 0.311! load imb.: force 13.8% pme mesh/force 1.048 Step Time 11233000 22466.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44484e+03 2.47451e+04 1.80400e+04 1.68454e+02 3.35042e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60397e+04 -2.73055e+03 -2.58542e+05 5.91812e+02 -1.43892e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54533e+04 -8.84391e+04 3.39252e+05 2.96818e+02 -5.65137e+02 Constr. rmsd 2.95480e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11233999 vol min/aver 0.321! load imb.: force 11.4% pme mesh/force 1.103 Step Time 11234000 22468.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56613e+03 2.41482e+04 1.79669e+04 1.80664e+02 3.47466e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63230e+04 -3.34836e+03 -2.58156e+05 6.21382e+02 -1.44223e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50225e+04 -8.92008e+04 3.39245e+05 2.94512e+02 -1.70500e+02 Constr. rmsd 3.03948e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11234999 vol min/aver 0.305! load imb.: force 9.5% pme mesh/force 1.109 Step Time 11235000 22470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51867e+03 2.40715e+04 1.81287e+04 1.74728e+02 3.53332e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61289e+04 -2.51658e+03 -2.58875e+05 6.31268e+02 -1.44204e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56595e+04 -8.85449e+04 3.39216e+05 2.97922e+02 1.28022e+02 Constr. rmsd 3.02360e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11235999 vol min/aver 0.290! load imb.: force 12.9% pme mesh/force 1.077 Step Time 11236000 22472.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63499e+03 2.46224e+04 1.79572e+04 1.77130e+02 3.45525e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60159e+04 -2.12966e+03 -2.58779e+05 6.34510e+02 -1.43411e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55055e+04 -8.79059e+04 3.39395e+05 2.97097e+02 5.31204e+01 Constr. rmsd 3.01291e-06 DD step 11236999 vol min/aver 0.272 load imb.: force 8.7% pme mesh/force 1.082 Step Time 11237000 22474.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52359e+03 2.41242e+04 1.82322e+04 1.88647e+02 3.46002e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60067e+04 -2.36014e+03 -2.59308e+05 6.11138e+02 -1.44521e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55658e+04 -8.89555e+04 3.39549e+05 2.97420e+02 -1.38994e+02 Constr. rmsd 2.91805e-06 DD step 11237999 vol min/aver 0.280 load imb.: force 10.0% pme mesh/force 1.112 Step Time 11238000 22476.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41971e+03 2.41641e+04 1.78420e+04 1.85445e+02 3.46034e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62093e+04 -2.11979e+03 -2.58816e+05 6.64091e+02 -1.43991e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51958e+04 -8.87948e+04 3.39574e+05 2.95440e+02 1.36611e+02 Constr. rmsd 3.01651e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11238999 vol min/aver 0.305! load imb.: force 11.2% pme mesh/force 1.085 Step Time 11239000 22478.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39674e+03 2.42104e+04 1.80619e+04 1.94349e+02 3.39251e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59256e+04 -2.48881e+03 -2.58556e+05 6.24770e+02 -1.44238e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52054e+04 -8.90329e+04 3.39538e+05 2.95491e+02 -1.08844e+02 Constr. rmsd 2.93614e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11239999 vol min/aver 0.325! load imb.: force 9.3% pme mesh/force 1.084 Step Time 11240000 22480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60754e+03 2.46560e+04 1.77776e+04 1.44838e+02 3.45264e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58053e+04 -1.56298e+03 -2.59710e+05 6.27915e+02 -1.44201e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55315e+04 -8.86694e+04 3.39695e+05 2.97236e+02 5.05443e+02 Constr. rmsd 2.99179e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11240999 vol min/aver 0.347! load imb.: force 12.5% pme mesh/force 1.102 Step Time 11241000 22482.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35432e+03 2.42650e+04 1.79565e+04 1.78626e+02 3.43629e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58014e+04 -1.76240e+03 -2.59898e+05 6.15251e+02 -1.45053e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55567e+04 -8.94967e+04 3.39580e+05 2.97371e+02 1.29401e+02 Constr. rmsd 3.15999e-06 DD step 11241999 vol min/aver 0.355 load imb.: force 9.1% pme mesh/force 1.094 Step Time 11242000 22484.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43249e+03 2.42512e+04 1.80817e+04 1.85112e+02 3.42028e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59206e+04 -1.86259e+03 -2.59770e+05 5.78189e+02 -1.44763e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42871e+04 -9.04755e+04 3.39797e+05 2.90576e+02 7.47723e+00 Constr. rmsd 2.93443e-06 DD step 11242999 vol min/aver 0.355 load imb.: force 11.9% pme mesh/force 1.090 Step Time 11243000 22486.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56829e+03 2.41053e+04 1.80590e+04 1.95855e+02 3.33476e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57808e+04 -2.52410e+03 -2.58772e+05 6.25699e+02 -1.44626e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41575e+04 -9.04685e+04 3.39797e+05 2.89882e+02 -7.75892e+01 Constr. rmsd 2.88437e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11243999 vol min/aver 0.316! load imb.: force 9.5% pme mesh/force 1.082 Step Time 11244000 22488.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21135e+03 2.39273e+04 1.80899e+04 1.57920e+02 3.43112e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57637e+04 -2.41845e+03 -2.59050e+05 6.33466e+02 -1.45253e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50921e+04 -9.01612e+04 3.39773e+05 2.94885e+02 -2.41998e+02 Constr. rmsd 3.05710e-06 DD step 11244999 vol min/aver 0.310 load imb.: force 14.8% pme mesh/force 1.106 Step Time 11245000 22490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52006e+03 2.41070e+04 1.80340e+04 1.51813e+02 3.41969e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56871e+04 -2.28632e+03 -2.58722e+05 6.32324e+02 -1.44457e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48194e+04 -8.96374e+04 3.39658e+05 2.93425e+02 -1.22428e+02 Constr. rmsd 3.11764e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11245999 vol min/aver 0.334! load imb.: force 12.1% pme mesh/force 1.074 Step Time 11246000 22492.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54968e+03 2.40644e+04 1.80768e+04 2.78795e+02 3.31701e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58884e+04 -1.98338e+03 -2.59784e+05 6.60550e+02 -1.44932e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53009e+04 -8.96309e+04 3.39909e+05 2.96002e+02 -3.88402e+02 Constr. rmsd 3.01427e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11246999 vol min/aver 0.336! load imb.: force 10.5% pme mesh/force 1.113 Step Time 11247000 22494.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46157e+03 2.41295e+04 1.80936e+04 1.89335e+02 3.40154e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58043e+04 -1.85064e+03 -2.59182e+05 6.15063e+02 -1.44337e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52771e+04 -8.90602e+04 3.39901e+05 2.95875e+02 2.15641e+02 Constr. rmsd 2.97709e-06 DD step 11247999 vol min/aver 0.339 load imb.: force 10.3% pme mesh/force 1.105 Step Time 11248000 22496.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40767e+03 2.41957e+04 1.80170e+04 2.54580e+02 3.44698e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58894e+04 -1.84060e+03 -2.60042e+05 6.25877e+02 -1.45045e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51946e+04 -8.98507e+04 3.39892e+05 2.95433e+02 4.73507e+02 Constr. rmsd 2.95114e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 11248999 vol min/aver 0.329! load imb.: force 9.2% pme mesh/force 1.112 Step Time 11249000 22498.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32595e+03 2.37472e+04 1.78894e+04 1.64628e+02 3.48223e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58386e+04 -1.84266e+03 -2.59121e+05 6.01176e+02 -1.44914e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51216e+04 -8.97928e+04 3.39883e+05 2.95043e+02 4.62268e+02 Constr. rmsd 2.96509e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11249999 vol min/aver 0.342! load imb.: force 9.2% pme mesh/force 1.073 Step Time 11250000 22500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52341e+03 2.44157e+04 1.78202e+04 1.78185e+02 3.42677e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57895e+04 -2.69384e+03 -2.58415e+05 6.58798e+02 -1.44297e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53139e+04 -8.89827e+04 3.39992e+05 2.96072e+02 5.81196e+01 Constr. rmsd 3.08538e-06 DD step 11250999 vol min/aver 0.336 load imb.: force 11.4% pme mesh/force 1.114 Step Time 11251000 22502.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46127e+03 2.45312e+04 1.80612e+04 1.76480e+02 3.52198e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56235e+04 -2.66943e+03 -2.57750e+05 6.54993e+02 -1.43389e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56914e+04 -8.76976e+04 3.40141e+05 2.98092e+02 -9.11415e+01 Constr. rmsd 3.09157e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11251999 vol min/aver 0.357! load imb.: force 8.7% pme mesh/force 1.126 Step Time 11252000 22504.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34034e+03 2.42362e+04 1.79248e+04 1.69090e+02 3.50342e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59870e+04 -2.42327e+03 -2.58703e+05 5.76620e+02 -1.44388e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56296e+04 -8.87589e+04 3.40243e+05 2.97762e+02 5.41508e+02 Constr. rmsd 3.23485e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11252999 vol min/aver 0.363! load imb.: force 8.5% pme mesh/force 1.104 Step Time 11253000 22506.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47895e+03 2.42682e+04 1.80683e+04 1.78253e+02 3.42729e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59472e+04 -2.83702e+03 -2.58588e+05 6.36136e+02 -1.44420e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55177e+04 -8.89024e+04 3.40358e+05 2.97163e+02 7.82692e+01 Constr. rmsd 2.97673e-06 DD step 11253999 vol min/aver 0.353 load imb.: force 9.7% pme mesh/force 1.083 Step Time 11254000 22508.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53572e+03 2.43996e+04 1.80131e+04 1.55039e+02 3.44028e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61705e+04 -2.44280e+03 -2.59441e+05 5.82371e+02 -1.44587e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51231e+04 -8.94644e+04 3.40375e+05 2.95050e+02 -3.29694e+02 Constr. rmsd 3.03093e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 11254999 vol min/aver 0.331! load imb.: force 8.9% pme mesh/force 1.111 Step Time 11255000 22510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44939e+03 2.44636e+04 1.79034e+04 2.09231e+02 3.35638e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61424e+04 -2.84406e+03 -2.58783e+05 6.28925e+02 -1.44474e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51146e+04 -8.93594e+04 3.40340e+05 2.95005e+02 -2.42956e+02 Constr. rmsd 3.11866e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11255999 vol min/aver 0.338! load imb.: force 8.6% pme mesh/force 1.130 Step Time 11256000 22512.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52162e+03 2.44603e+04 1.78120e+04 1.89031e+02 3.31106e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58945e+04 -2.07393e+03 -2.59859e+05 6.72440e+02 -1.45072e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44807e+04 -9.05916e+04 3.40369e+05 2.91612e+02 -1.97614e+02 Constr. rmsd 2.91302e-06 DD step 11256999 vol min/aver 0.326 load imb.: force 10.6% pme mesh/force 1.085 Step Time 11257000 22514.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43055e+03 2.43317e+04 1.79736e+04 1.38729e+02 3.44513e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58512e+04 -1.75139e+03 -2.60480e+05 6.00278e+02 -1.45460e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52263e+04 -9.02335e+04 3.40410e+05 2.95603e+02 4.62709e+02 Constr. rmsd 2.97082e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11257999 vol min/aver 0.334! load imb.: force 12.3% pme mesh/force 1.129 Step Time 11258000 22516.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46462e+03 2.43513e+04 1.78491e+04 1.72364e+02 3.39774e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60006e+04 -2.32198e+03 -2.59469e+05 6.10550e+02 -1.44945e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52248e+04 -8.97203e+04 3.40389e+05 2.95595e+02 3.07197e+01 Constr. rmsd 3.08337e-06 DD step 11258999 vol min/aver 0.316 load imb.: force 8.8% pme mesh/force 1.069 Step Time 11259000 22518.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32756e+03 2.39751e+04 1.79117e+04 1.97167e+02 3.26265e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57112e+04 -3.54723e+03 -2.57930e+05 6.09406e+02 -1.45482e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50563e+04 -9.04258e+04 3.40554e+05 2.94693e+02 -6.85229e+02 Constr. rmsd 2.97863e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11259999 vol min/aver 0.332! load imb.: force 11.0% pme mesh/force 1.101 Step Time 11260000 22520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61435e+03 2.39267e+04 1.79343e+04 1.90073e+02 3.53893e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61034e+04 -1.77560e+03 -2.60327e+05 6.49507e+02 -1.45146e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53755e+04 -8.97701e+04 3.40631e+05 2.96402e+02 6.04920e+02 Constr. rmsd 2.99488e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11260999 vol min/aver 0.346! load imb.: force 10.0% pme mesh/force 1.135 Step Time 11261000 22522.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43526e+03 2.38979e+04 1.79173e+04 1.71827e+02 3.43607e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59465e+04 -2.17444e+03 -2.59615e+05 5.93262e+02 -1.45391e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55073e+04 -8.98841e+04 3.40538e+05 2.97107e+02 -7.57243e+01 Constr. rmsd 3.13226e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11261999 vol min/aver 0.342! load imb.: force 9.3% pme mesh/force 1.128 Step Time 11262000 22524.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46210e+03 2.45094e+04 1.79767e+04 1.63952e+02 3.44254e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59866e+04 -2.35914e+03 -2.58924e+05 6.63080e+02 -1.44078e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59458e+04 -8.81325e+04 3.40628e+05 2.99454e+02 6.80698e+02 Constr. rmsd 3.05763e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11262999 vol min/aver 0.347! load imb.: force 8.3% pme mesh/force 1.119 Step Time 11263000 22526.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60827e+03 2.41484e+04 1.78207e+04 1.54056e+02 3.41515e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59669e+04 -2.81657e+03 -2.57871e+05 5.88659e+02 -1.43985e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54827e+04 -8.85024e+04 3.40501e+05 2.96975e+02 -1.87596e+02 Constr. rmsd 3.08640e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 11263999 vol min/aver 0.342! load imb.: force 10.5% pme mesh/force 1.131 Step Time 11264000 22528.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52509e+03 2.44510e+04 1.78651e+04 1.55409e+02 3.32013e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60018e+04 -2.28521e+03 -2.59179e+05 6.16039e+02 -1.44530e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55044e+04 -8.90256e+04 3.40570e+05 2.97092e+02 6.37525e+01 Constr. rmsd 2.95615e-06 DD step 11264999 vol min/aver 0.348 load imb.: force 8.8% pme mesh/force 1.113 Step Time 11265000 22530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48453e+03 2.40358e+04 1.78460e+04 2.15682e+02 3.39911e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61291e+04 -1.61391e+03 -2.60019e+05 6.38895e+02 -1.44884e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.38929e+04 -9.09912e+04 3.40606e+05 2.88466e+02 1.88563e+02 Constr. rmsd 2.90544e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 11265999 vol min/aver 0.325! load imb.: force 10.6% pme mesh/force 1.104 Step Time 11266000 22532.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40030e+03 2.40129e+04 1.77757e+04 1.54124e+02 3.35206e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62437e+04 -1.69580e+03 -2.60575e+05 6.49090e+02 -1.45683e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46002e+04 -9.10831e+04 3.40557e+05 2.92252e+02 -2.33945e+02 Constr. rmsd 3.15889e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11266999 vol min/aver 0.343! load imb.: force 11.6% pme mesh/force 1.131 Step Time 11267000 22534.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50801e+03 2.41052e+04 1.79883e+04 1.82943e+02 3.36940e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62462e+04 -1.98653e+03 -2.59783e+05 5.97902e+02 -1.44772e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51499e+04 -8.96220e+04 3.40545e+05 2.95194e+02 -4.98332e+01 Constr. rmsd 3.00013e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11267999 vol min/aver 0.332! load imb.: force 11.8% pme mesh/force 1.104 Step Time 11268000 22536.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51829e+03 2.44327e+04 1.79724e+04 1.97695e+02 3.37737e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61974e+04 -2.49336e+03 -2.59327e+05 5.84179e+02 -1.44540e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54462e+04 -8.90936e+04 3.40733e+05 2.96780e+02 -3.12653e+02 Constr. rmsd 2.83815e-06 DD step 11268999 vol min/aver 0.373 load imb.: force 10.9% pme mesh/force 1.108 Step Time 11269000 22538.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61340e+03 2.42239e+04 1.78172e+04 1.91377e+02 3.45613e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61354e+04 -2.42019e+03 -2.59537e+05 6.55147e+02 -1.44864e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55794e+04 -8.92850e+04 3.40854e+05 2.97493e+02 1.11001e+02 Constr. rmsd 2.90543e-06 DD step 11269999 vol min/aver 0.347 load imb.: force 9.4% pme mesh/force 1.096 Step Time 11270000 22540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46514e+03 2.45369e+04 1.78021e+04 1.64322e+02 3.38937e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63284e+04 -2.24507e+03 -2.59478e+05 6.18496e+02 -1.44418e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57315e+04 -8.86865e+04 3.40849e+05 2.98307e+02 5.60024e+02 Constr. rmsd 2.95769e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11270999 vol min/aver 0.347! load imb.: force 9.7% pme mesh/force 1.092 Step Time 11271000 22542.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57587e+03 2.45627e+04 1.78684e+04 1.96391e+02 3.41222e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63171e+04 -2.84687e+03 -2.58102e+05 6.09491e+02 -1.43407e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53126e+04 -8.80945e+04 3.40971e+05 2.96065e+02 1.04481e+02 Constr. rmsd 2.88982e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11271999 vol min/aver 0.335! load imb.: force 8.1% pme mesh/force 1.077 Step Time 11272000 22544.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46351e+03 2.42509e+04 1.78133e+04 2.13827e+02 3.40548e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60958e+04 -2.43876e+03 -2.59045e+05 6.07541e+02 -1.44633e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60027e+04 -8.86306e+04 3.41049e+05 2.99759e+02 1.90555e+02 Constr. rmsd 2.97961e-06 DD step 11272999 vol min/aver 0.335 load imb.: force 9.5% pme mesh/force 1.089 Step Time 11273000 22546.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36626e+03 2.43102e+04 1.78624e+04 1.80984e+02 3.33120e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59794e+04 -2.36932e+03 -2.59021e+05 5.97564e+02 -1.44762e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47689e+04 -8.99934e+04 3.41054e+05 2.93155e+02 -1.36562e+01 Constr. rmsd 2.97581e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11273999 vol min/aver 0.338! load imb.: force 19.0% pme mesh/force 1.003 Step Time 11274000 22548.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36966e+03 2.46408e+04 1.78675e+04 2.05893e+02 3.40469e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59465e+04 -1.89086e+03 -2.59333e+05 6.30478e+02 -1.44159e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50800e+04 -8.90786e+04 3.41330e+05 2.94820e+02 3.85646e+02 Constr. rmsd 2.87209e-06 DD step 11274999 vol min/aver 0.352 load imb.: force 11.4% pme mesh/force 1.081 Step Time 11275000 22550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44367e+03 2.45884e+04 1.78252e+04 2.01895e+02 3.35877e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62347e+04 -2.59015e+03 -2.58984e+05 6.20186e+02 -1.44302e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54229e+04 -8.88788e+04 3.41284e+05 2.96655e+02 5.20735e+01 Constr. rmsd 3.09746e-06 DD step 11275999 vol min/aver 0.356 load imb.: force 9.8% pme mesh/force 1.084 Step Time 11276000 22552.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51305e+03 2.41402e+04 1.78703e+04 1.88388e+02 3.49409e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63051e+04 -2.68338e+03 -2.59334e+05 6.08178e+02 -1.44899e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55652e+04 -8.93333e+04 3.41360e+05 2.97417e+02 2.72913e+02 Constr. rmsd 2.92012e-06 DD step 11276999 vol min/aver 0.340 load imb.: force 10.0% pme mesh/force 1.092 Step Time 11277000 22554.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56850e+03 2.42070e+04 1.78960e+04 1.74975e+02 3.47931e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60815e+04 -2.77501e+03 -2.58790e+05 5.79523e+02 -1.44579e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58586e+04 -8.87201e+04 3.41242e+05 2.98987e+02 -7.68141e+01 Constr. rmsd 3.08264e-06 DD step 11277999 vol min/aver 0.321 load imb.: force 9.8% pme mesh/force 1.094 Step Time 11278000 22556.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59920e+03 2.46885e+04 1.78094e+04 1.84272e+02 3.40805e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61105e+04 -2.34742e+03 -2.58917e+05 6.14636e+02 -1.43850e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59289e+04 -8.79211e+04 3.41131e+05 2.99364e+02 -5.56858e+01 Constr. rmsd 2.97409e-06 DD step 11278999 vol min/aver 0.322 load imb.: force 12.1% pme mesh/force 1.076 Step Time 11279000 22558.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49225e+03 2.44540e+04 1.78886e+04 1.97190e+02 3.41986e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62703e+04 -2.09518e+03 -2.59437e+05 5.82735e+02 -1.44227e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60659e+04 -8.81610e+04 3.41089e+05 3.00097e+02 -4.07400e+02 Constr. rmsd 3.20710e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 11279999 vol min/aver 0.350! load imb.: force 12.2% pme mesh/force 1.072 Step Time 11280000 22560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62976e+03 2.44709e+04 1.78970e+04 1.86827e+02 3.36926e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61720e+04 -2.87934e+03 -2.57858e+05 6.00223e+02 -1.43411e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55992e+04 -8.78118e+04 3.41118e+05 2.97599e+02 -2.42298e+02 Constr. rmsd 2.85884e-06 DD step 11280999 vol min/aver 0.321 load imb.: force 10.3% pme mesh/force 1.076 Step Time 11281000 22562.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39939e+03 2.42959e+04 1.77957e+04 1.81912e+02 3.37008e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61093e+04 -2.27842e+03 -2.59143e+05 5.90695e+02 -1.44679e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58637e+04 -8.88151e+04 3.41201e+05 2.99014e+02 -7.95524e+01 Constr. rmsd 3.07314e-06 DD step 11281999 vol min/aver 0.319 load imb.: force 12.6% pme mesh/force 1.102 Step Time 11282000 22564.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49060e+03 2.45026e+04 1.79139e+04 1.65569e+02 3.39787e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60564e+04 -2.72618e+03 -2.58328e+05 6.79049e+02 -1.43849e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61024e+04 -8.77462e+04 3.41279e+05 3.00292e+02 -3.71825e+02 Constr. rmsd 3.01952e-06 DD step 11282999 vol min/aver 0.320 load imb.: force 8.3% pme mesh/force 1.124 Step Time 11283000 22566.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42285e+03 2.39070e+04 1.78701e+04 1.80480e+02 3.38995e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61664e+04 -1.98231e+03 -2.58868e+05 6.19788e+02 -1.44294e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54782e+04 -8.88159e+04 3.41278e+05 2.96951e+02 4.14496e+02 Constr. rmsd 3.06568e-06 DD step 11283999 vol min/aver 0.315 load imb.: force 12.4% pme mesh/force 1.109 Step Time 11284000 22568.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56085e+03 2.46287e+04 1.79619e+04 1.98809e+02 3.41410e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62488e+04 -2.86135e+03 -2.58249e+05 5.91374e+02 -1.43505e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44042e+04 -8.91012e+04 3.41240e+05 2.91202e+02 -5.68803e+02 Constr. rmsd 2.95416e-06 DD step 11284999 vol min/aver 0.304 load imb.: force 11.5% pme mesh/force 1.067 Step Time 11285000 22570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69761e+03 2.41409e+04 1.79505e+04 1.49670e+02 3.44220e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62468e+04 -3.29922e+03 -2.57613e+05 6.44175e+02 -1.43640e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48054e+04 -8.88347e+04 3.41346e+05 2.93350e+02 -2.42709e+02 Constr. rmsd 2.94380e-06 DD step 11285999 vol min/aver 0.315 load imb.: force 12.1% pme mesh/force 1.066 Step Time 11286000 22572.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45798e+03 2.45744e+04 1.79234e+04 1.59016e+02 3.39006e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60473e+04 -2.27633e+03 -2.58719e+05 5.77895e+02 -1.43865e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55078e+04 -8.83574e+04 3.41356e+05 2.97110e+02 7.98301e+01 Constr. rmsd 2.97702e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11286999 vol min/aver 0.329! load imb.: force 11.4% pme mesh/force 1.079 Step Time 11287000 22574.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58530e+03 2.46456e+04 1.81522e+04 1.72810e+02 3.40011e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61507e+04 -2.85970e+03 -2.58391e+05 6.37876e+02 -1.43506e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58731e+04 -8.76326e+04 3.41380e+05 2.99065e+02 -3.39721e+02 Constr. rmsd 3.20584e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11287999 vol min/aver 0.345! load imb.: force 8.1% pme mesh/force 1.114 Step Time 11288000 22576.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61498e+03 2.46082e+04 1.79271e+04 2.00072e+02 3.33440e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60038e+04 -3.07898e+03 -2.57436e+05 5.82514e+02 -1.43244e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52540e+04 -8.79900e+04 3.41459e+05 2.95751e+02 -3.71047e+02 Constr. rmsd 2.96866e-06 DD step 11288999 vol min/aver 0.321 load imb.: force 8.8% pme mesh/force 1.105 Step Time 11289000 22578.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43051e+03 2.44068e+04 1.80834e+04 2.05580e+02 3.38728e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61471e+04 -2.07040e+03 -2.58732e+05 6.19162e+02 -1.43522e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56651e+04 -8.78570e+04 3.41553e+05 2.97952e+02 8.29110e+01 Constr. rmsd 2.99331e-06 DD step 11289999 vol min/aver 0.330 load imb.: force 13.3% pme mesh/force 1.083 Step Time 11290000 22580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54537e+03 2.45825e+04 1.81374e+04 1.34470e+02 3.50767e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63090e+04 -2.58819e+03 -2.58588e+05 6.21597e+02 -1.43338e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62235e+04 -8.71145e+04 3.41643e+05 3.00941e+02 -2.80689e+02 Constr. rmsd 3.14456e-06 DD step 11290999 vol min/aver 0.321 load imb.: force 8.4% pme mesh/force 1.089 Step Time 11291000 22582.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38418e+03 2.46278e+04 1.81491e+04 1.86982e+02 3.35149e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62132e+04 -3.35378e+03 -2.58269e+05 5.75645e+02 -1.44134e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57624e+04 -8.83721e+04 3.41679e+05 2.98472e+02 -5.26314e+02 Constr. rmsd 3.04070e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11291999 vol min/aver 0.318! load imb.: force 9.9% pme mesh/force 1.107 Step Time 11292000 22584.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53053e+03 2.41212e+04 1.79798e+04 1.87624e+02 3.36445e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60619e+04 -1.82213e+03 -2.59037e+05 5.94810e+02 -1.44019e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58202e+04 -8.81987e+04 3.41664e+05 2.98782e+02 2.03763e+02 Constr. rmsd 3.00341e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11292999 vol min/aver 0.306! load imb.: force 8.3% pme mesh/force 1.078 Step Time 11293000 22586.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45150e+03 2.42867e+04 1.80481e+04 1.90842e+02 3.56234e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62403e+04 -2.73101e+03 -2.57456e+05 6.50878e+02 -1.42756e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52814e+04 -8.74746e+04 3.41657e+05 2.95898e+02 -3.73746e+02 Constr. rmsd 3.03470e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11293999 vol min/aver 0.298! load imb.: force 7.4% pme mesh/force 1.111 Step Time 11294000 22588.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62590e+03 2.45026e+04 1.79872e+04 1.82131e+02 3.43253e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62987e+04 -2.68283e+03 -2.58676e+05 6.08724e+02 -1.43721e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49960e+04 -8.87246e+04 3.41883e+05 2.94370e+02 -2.11979e+01 Constr. rmsd 2.89455e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11294999 vol min/aver 0.312! load imb.: force 8.4% pme mesh/force 1.112 Step Time 11295000 22590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38793e+03 2.38681e+04 1.79122e+04 1.73805e+02 3.48310e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63080e+04 -1.92127e+03 -2.59761e+05 6.20919e+02 -1.44928e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50667e+04 -8.98615e+04 3.41907e+05 2.94748e+02 7.30037e+02 Constr. rmsd 3.04324e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11295999 vol min/aver 0.319! load imb.: force 9.0% pme mesh/force 1.141 Step Time 11296000 22592.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59796e+03 2.41793e+04 1.79721e+04 1.75087e+02 3.38896e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62012e+04 -2.51326e+03 -2.59444e+05 6.48262e+02 -1.44795e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63991e+04 -8.83958e+04 3.41799e+05 3.01880e+02 -2.63458e+02 Constr. rmsd 2.96720e-06 DD step 11296999 vol min/aver 0.336 load imb.: force 12.1% pme mesh/force 1.105 Step Time 11297000 22594.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46741e+03 2.41538e+04 1.80935e+04 1.93001e+02 3.52697e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61064e+04 -2.35754e+03 -2.58783e+05 7.02000e+02 -1.43897e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51355e+04 -8.87620e+04 3.41949e+05 2.95117e+02 1.34439e+01 Constr. rmsd 2.92200e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11297999 vol min/aver 0.317! load imb.: force 9.2% pme mesh/force 1.125 Step Time 11298000 22596.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55496e+03 2.42918e+04 1.81013e+04 1.94014e+02 3.41844e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62217e+04 -2.32015e+03 -2.58685e+05 6.23154e+02 -1.43600e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51268e+04 -8.84735e+04 3.41989e+05 2.95070e+02 -6.96351e+01 Constr. rmsd 3.06651e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11298999 vol min/aver 0.333! load imb.: force 13.2% pme mesh/force 1.075 Step Time 11299000 22598.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29952e+03 2.43087e+04 1.80141e+04 1.76655e+02 3.45978e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61348e+04 -2.33837e+03 -2.58240e+05 5.90492e+02 -1.43595e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58214e+04 -8.77733e+04 3.41937e+05 2.98788e+02 -5.17151e+01 Constr. rmsd 3.12052e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11299999 vol min/aver 0.334! load imb.: force 10.1% pme mesh/force 1.067 Step Time 11300000 22600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44923e+03 2.39383e+04 1.79073e+04 2.05141e+02 3.46771e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60031e+04 -2.54841e+03 -2.58473e+05 5.77477e+02 -1.44473e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47930e+04 -8.96802e+04 3.41986e+05 2.93284e+02 1.69788e+02 Constr. rmsd 3.02487e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11300999 vol min/aver 0.325! load imb.: force 10.9% pme mesh/force 1.102 Step Time 11301000 22602.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72753e+03 2.44698e+04 1.79621e+04 1.51381e+02 3.44571e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62469e+04 -2.21424e+03 -2.59707e+05 5.59511e+02 -1.44358e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50663e+04 -8.92919e+04 3.42320e+05 2.94747e+02 9.55574e+01 Constr. rmsd 3.02462e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11301999 vol min/aver 0.323! load imb.: force 12.8% pme mesh/force 1.103 Step Time 11302000 22604.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39937e+03 2.43686e+04 1.79055e+04 1.61303e+02 3.38618e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62528e+04 -2.34673e+03 -2.59819e+05 6.07039e+02 -1.45085e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49573e+04 -9.01280e+04 3.42293e+05 2.94163e+02 -9.57522e+01 Constr. rmsd 2.85377e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11302999 vol min/aver 0.315! load imb.: force 10.3% pme mesh/force 1.097 Step Time 11303000 22606.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53856e+03 2.42418e+04 1.77588e+04 1.91113e+02 3.38538e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62550e+04 -2.02053e+03 -2.59601e+05 6.05165e+02 -1.44646e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45124e+04 -9.01332e+04 3.42252e+05 2.91782e+02 9.65049e+01 Constr. rmsd 3.10032e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 11303999 vol min/aver 0.318! load imb.: force 8.5% pme mesh/force 1.100 Step Time 11304000 22608.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43119e+03 2.42366e+04 1.77981e+04 2.07184e+02 3.46109e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61803e+04 -2.63693e+03 -2.58857e+05 6.15010e+02 -1.44564e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53234e+04 -8.92408e+04 3.42351e+05 2.96123e+02 -2.18218e+02 Constr. rmsd 2.97714e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11304999 vol min/aver 0.329! load imb.: force 10.5% pme mesh/force 1.117 Step Time 11305000 22610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41440e+03 2.43729e+04 1.78707e+04 1.94084e+02 3.41718e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62220e+04 -2.85305e+03 -2.58879e+05 6.34552e+02 -1.44607e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54146e+04 -8.91919e+04 3.42288e+05 2.96611e+02 -5.28152e+01 Constr. rmsd 3.04517e-06 DD step 11305999 vol min/aver 0.325 load imb.: force 8.8% pme mesh/force 1.150 Step Time 11306000 22612.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52284e+03 2.47282e+04 1.78999e+04 1.69614e+02 3.39470e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62940e+04 -2.60492e+03 -2.58701e+05 5.86518e+02 -1.43710e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50572e+04 -8.86529e+04 3.42369e+05 2.94698e+02 -6.37920e+01 Constr. rmsd 2.88621e-06 DD step 11306999 vol min/aver 0.328 load imb.: force 14.6% pme mesh/force 1.135 Step Time 11307000 22614.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33041e+03 2.47534e+04 1.78068e+04 1.70730e+02 3.18138e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61728e+04 -2.53144e+03 -2.59110e+05 5.77588e+02 -1.44649e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48874e+04 -8.97614e+04 3.42360e+05 2.93789e+02 -2.63411e+02 Constr. rmsd 3.09253e-06 DD step 11307999 vol min/aver 0.325 load imb.: force 12.1% pme mesh/force 1.090 Step Time 11308000 22616.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55126e+03 2.40977e+04 1.80556e+04 1.68312e+02 3.45023e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62065e+04 -1.75269e+03 -2.60591e+05 6.24778e+02 -1.45190e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53468e+04 -8.98429e+04 3.42433e+05 2.96248e+02 4.00154e+02 Constr. rmsd 2.92680e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11308999 vol min/aver 0.341! load imb.: force 13.1% pme mesh/force 1.119 Step Time 11309000 22618.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61256e+03 2.39286e+04 1.78703e+04 1.96437e+02 3.39609e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61543e+04 -2.53075e+03 -2.59085e+05 6.08455e+02 -1.44849e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54742e+04 -8.93747e+04 3.42431e+05 2.96930e+02 2.08040e+02 Constr. rmsd 2.98569e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 11309999 vol min/aver 0.314! load imb.: force 11.0% pme mesh/force 1.129 Step Time 11310000 22620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41907e+03 2.43329e+04 1.78924e+04 1.79811e+02 3.49752e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63389e+04 -2.70926e+03 -2.58765e+05 6.20758e+02 -1.44193e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54969e+04 -8.86962e+04 3.42415e+05 2.97052e+02 2.70825e+02 Constr. rmsd 2.88104e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11310999 vol min/aver 0.324! load imb.: force 9.8% pme mesh/force 1.123 Step Time 11311000 22622.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43725e+03 2.44107e+04 1.80086e+04 1.94839e+02 3.39493e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62437e+04 -2.59201e+03 -2.59255e+05 5.76354e+02 -1.44581e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54045e+04 -8.91760e+04 3.42484e+05 2.96557e+02 -4.46979e+02 Constr. rmsd 2.93399e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11311999 vol min/aver 0.327! load imb.: force 9.6% pme mesh/force 1.133 Step Time 11312000 22624.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55165e+03 2.46788e+04 1.79231e+04 1.65811e+02 3.43429e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62108e+04 -3.07167e+03 -2.58521e+05 5.93100e+02 -1.44035e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44620e+04 -8.95728e+04 3.42548e+05 2.91512e+02 -2.70420e+01 Constr. rmsd 3.05605e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11312999 vol min/aver 0.304! load imb.: force 9.8% pme mesh/force 1.126 Step Time 11313000 22626.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48463e+03 2.43636e+04 1.77988e+04 2.16700e+02 3.38477e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65246e+04 -2.15728e+03 -2.59936e+05 5.66438e+02 -1.44754e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44459e+04 -9.03078e+04 3.42555e+05 2.91426e+02 -1.97416e+01 Constr. rmsd 2.89271e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11313999 vol min/aver 0.335! load imb.: force 11.7% pme mesh/force 1.132 Step Time 11314000 22628.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58383e+03 2.45577e+04 1.80086e+04 1.94649e+02 3.31591e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62120e+04 -2.64896e+03 -2.59016e+05 6.01133e+02 -1.44192e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44141e+04 -8.97775e+04 3.42521e+05 2.91255e+02 -5.15285e+01 Constr. rmsd 2.97364e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11314999 vol min/aver 0.322! load imb.: force 11.0% pme mesh/force 1.106 Step Time 11315000 22630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45424e+03 2.43076e+04 1.79289e+04 1.83560e+02 3.39164e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63571e+04 -2.13779e+03 -2.59959e+05 6.23118e+02 -1.44851e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46103e+04 -9.02405e+04 3.42632e+05 2.92306e+02 1.59960e+01 Constr. rmsd 3.03779e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11315999 vol min/aver 0.336! load imb.: force 10.1% pme mesh/force 1.077 Step Time 11316000 22632.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59545e+03 2.40359e+04 1.79755e+04 1.64637e+02 3.34998e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61661e+04 -1.99757e+03 -2.59997e+05 6.09172e+02 -1.45098e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51545e+04 -8.99435e+04 3.42708e+05 2.95218e+02 -1.10293e+01 Constr. rmsd 2.93204e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11316999 vol min/aver 0.324! load imb.: force 14.4% pme mesh/force 1.093 Step Time 11317000 22634.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45929e+03 2.44826e+04 1.82538e+04 1.92935e+02 3.44655e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63337e+04 -2.42232e+03 -2.59020e+05 5.99869e+02 -1.43674e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51833e+04 -8.84908e+04 3.42692e+05 2.95373e+02 4.15822e+01 Constr. rmsd 2.98158e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11317999 vol min/aver 0.318! load imb.: force 15.0% pme mesh/force 1.093 Step Time 11318000 22636.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27305e+03 2.41190e+04 1.79472e+04 2.00965e+02 3.41460e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61764e+04 -3.08246e+03 -2.58264e+05 5.89109e+02 -1.44627e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55447e+04 -8.90818e+04 3.42649e+05 2.97307e+02 -2.46955e+02 Constr. rmsd 3.15028e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11318999 vol min/aver 0.329! load imb.: force 9.4% pme mesh/force 1.105 Step Time 11319000 22638.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38968e+03 2.41929e+04 1.78647e+04 1.78952e+02 3.34434e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60785e+04 -1.99123e+03 -2.60471e+05 6.39754e+02 -1.45773e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55672e+04 -9.02060e+04 3.42717e+05 2.97428e+02 -2.16201e+02 Constr. rmsd 3.02550e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11319999 vol min/aver 0.344! load imb.: force 12.6% pme mesh/force 1.113 Step Time 11320000 22640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38969e+03 2.38201e+04 1.78736e+04 1.51685e+02 3.48379e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62182e+04 -2.29686e+03 -2.59768e+05 6.13272e+02 -1.45515e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42851e+04 -9.12298e+04 3.42834e+05 2.90565e+02 5.46069e+02 Constr. rmsd 2.98638e-06 DD step 11320999 vol min/aver 0.358 load imb.: force 9.3% pme mesh/force 1.134 Step Time 11321000 22642.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42288e+03 2.42758e+04 1.80315e+04 1.69313e+02 3.38735e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62959e+04 -2.32784e+03 -2.59086e+05 5.89833e+02 -1.44242e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46767e+04 -8.95648e+04 3.42737e+05 2.92661e+02 2.48170e+02 Constr. rmsd 3.06591e-06 DD step 11321999 vol min/aver 0.340 load imb.: force 8.2% pme mesh/force 1.151 Step Time 11322000 22644.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51837e+03 2.46426e+04 1.80558e+04 1.83469e+02 3.49415e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62882e+04 -2.54230e+03 -2.58819e+05 6.03516e+02 -1.43575e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52701e+04 -8.83048e+04 3.42794e+05 2.95837e+02 7.13490e+01 Constr. rmsd 2.95585e-06 DD step 11322999 vol min/aver 0.348 load imb.: force 8.3% pme mesh/force 1.136 Step Time 11323000 22646.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27231e+03 2.44430e+04 1.80822e+04 2.25642e+02 3.52811e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61273e+04 -2.86024e+03 -2.58968e+05 6.01555e+02 -1.44549e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49709e+04 -8.95777e+04 3.42861e+05 2.94236e+02 -1.16773e+02 Constr. rmsd 3.10535e-06 DD step 11323999 vol min/aver 0.326 load imb.: force 10.6% pme mesh/force 1.092 Step Time 11324000 22648.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67314e+03 2.39600e+04 1.80103e+04 1.79329e+02 3.43246e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58644e+04 -2.43732e+03 -2.58934e+05 6.15257e+02 -1.44637e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55988e+04 -8.90381e+04 3.42840e+05 2.97597e+02 -4.94218e+02 Constr. rmsd 3.08514e-06 DD step 11324999 vol min/aver 0.335 load imb.: force 13.3% pme mesh/force 1.090 Step Time 11325000 22650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44917e+03 2.44218e+04 1.80060e+04 2.07887e+02 3.48646e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58757e+04 -2.41293e+03 -2.59085e+05 5.99736e+02 -1.44451e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57043e+04 -8.87465e+04 3.43175e+05 2.98162e+02 3.23314e+02 Constr. rmsd 2.97683e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11325999 vol min/aver 0.328! load imb.: force 13.9% pme mesh/force 1.083 Step Time 11326000 22652.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50425e+03 2.43973e+04 1.79864e+04 1.91525e+02 3.43840e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59549e+04 -1.89987e+03 -2.59298e+05 6.07533e+02 -1.44117e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51587e+04 -8.89587e+04 3.43034e+05 2.95241e+02 1.81654e+02 Constr. rmsd 2.98646e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11326999 vol min/aver 0.313! load imb.: force 11.3% pme mesh/force 1.113 Step Time 11327000 22654.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49080e+03 2.44800e+04 1.79555e+04 1.82211e+02 3.53548e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59504e+04 -3.00469e+03 -2.57853e+05 5.93613e+02 -1.43669e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52711e+04 -8.83981e+04 3.42925e+05 2.95843e+02 1.04611e+02 Constr. rmsd 2.97554e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11327999 vol min/aver 0.332! load imb.: force 11.9% pme mesh/force 1.095 Step Time 11328000 22656.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45315e+03 2.45318e+04 1.80041e+04 1.66728e+02 3.47458e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60716e+04 -2.35480e+03 -2.58652e+05 5.84975e+02 -1.43720e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58646e+04 -8.78553e+04 3.43033e+05 2.99020e+02 8.16624e+01 Constr. rmsd 3.08729e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11328999 vol min/aver 0.336! load imb.: force 10.7% pme mesh/force 1.151 Step Time 11329000 22658.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57259e+03 2.43867e+04 1.79021e+04 1.71270e+02 3.42445e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59130e+04 -2.47635e+03 -2.58165e+05 6.52904e+02 -1.43618e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53758e+04 -8.82422e+04 3.43151e+05 2.96403e+02 7.18477e+01 Constr. rmsd 2.98889e-06 DD step 11329999 vol min/aver 0.335 load imb.: force 10.4% pme mesh/force 1.090 Step Time 11330000 22660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46106e+03 2.35970e+04 1.80127e+04 2.27293e+02 3.56360e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59914e+04 -2.41943e+03 -2.58750e+05 6.05140e+02 -1.44711e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42196e+04 -9.04915e+04 3.43212e+05 2.90215e+02 3.05054e+02 Constr. rmsd 2.91859e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11330999 vol min/aver 0.308! load imb.: force 10.4% pme mesh/force 1.137 Step Time 11331000 22662.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45706e+03 2.44555e+04 1.79454e+04 1.74321e+02 3.40409e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60002e+04 -1.95884e+03 -2.59372e+05 6.13420e+02 -1.44281e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.39898e+04 -9.02912e+04 3.43199e+05 2.88984e+02 -1.22144e+02 Constr. rmsd 2.91829e-06 DD step 11331999 vol min/aver 0.346 load imb.: force 11.1% pme mesh/force 1.129 Step Time 11332000 22664.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36771e+03 2.39895e+04 1.78234e+04 1.68383e+02 3.36054e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60338e+04 -2.46961e+03 -2.59376e+05 5.82059e+02 -1.45520e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56097e+04 -8.99106e+04 3.43162e+05 2.97655e+02 -7.08165e+01 Constr. rmsd 3.08339e-06 DD step 11332999 vol min/aver 0.340 load imb.: force 9.9% pme mesh/force 1.075 Step Time 11333000 22666.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44085e+03 2.40765e+04 1.78515e+04 1.97402e+02 3.45706e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58362e+04 -1.98974e+03 -2.59321e+05 6.21026e+02 -1.44830e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49717e+04 -8.98584e+04 3.43235e+05 2.94240e+02 5.43710e+02 Constr. rmsd 2.85849e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11333999 vol min/aver 0.321! load imb.: force 10.9% pme mesh/force 1.074 Step Time 11334000 22668.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57969e+03 2.39210e+04 1.80041e+04 2.26942e+02 3.44920e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62093e+04 -2.08043e+03 -2.59656e+05 5.81782e+02 -1.44764e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44969e+04 -9.02672e+04 3.43253e+05 2.91699e+02 -6.67393e+01 Constr. rmsd 2.91034e-06 DD step 11334999 vol min/aver 0.333 load imb.: force 10.7% pme mesh/force 1.117 Step Time 11335000 22670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57611e+03 2.45103e+04 1.78113e+04 1.88618e+02 3.36200e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62054e+04 -2.23252e+03 -2.59184e+05 5.72742e+02 -1.44190e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60427e+04 -8.81475e+04 3.43341e+05 2.99973e+02 -3.01258e+02 Constr. rmsd 3.05805e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11335999 vol min/aver 0.342! load imb.: force 11.6% pme mesh/force 1.138 Step Time 11336000 22672.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44785e+03 2.41664e+04 1.78237e+04 2.01465e+02 3.39692e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60721e+04 -1.83590e+03 -2.59890e+05 6.10809e+02 -1.45007e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53550e+04 -8.96517e+04 3.43452e+05 2.96292e+02 1.29290e+02 Constr. rmsd 2.94327e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 11336999 vol min/aver 0.330! load imb.: force 9.7% pme mesh/force 1.092 Step Time 11337000 22674.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40554e+03 2.42327e+04 1.80957e+04 1.72768e+02 3.53489e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61163e+04 -1.77015e+03 -2.59506e+05 6.37403e+02 -1.44081e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51114e+04 -8.89692e+04 3.43471e+05 2.94988e+02 2.61002e+02 Constr. rmsd 2.98182e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11337999 vol min/aver 0.348! load imb.: force 10.2% pme mesh/force 1.122 Step Time 11338000 22676.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43554e+03 2.43722e+04 1.78096e+04 2.12511e+02 3.40142e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63309e+04 -2.47198e+03 -2.59419e+05 6.09260e+02 -1.44719e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54198e+04 -8.92995e+04 3.43419e+05 2.96638e+02 -4.83357e+01 Constr. rmsd 2.95653e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11338999 vol min/aver 0.359! load imb.: force 11.3% pme mesh/force 1.140 Step Time 11339000 22678.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48163e+03 2.38734e+04 1.79319e+04 2.02799e+02 3.30886e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61693e+04 -2.03672e+03 -2.59073e+05 6.19797e+02 -1.44523e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46700e+04 -8.98526e+04 3.43498e+05 2.92625e+02 -4.76867e+02 Constr. rmsd 2.95780e-06 DD step 11339999 vol min/aver 0.342 load imb.: force 10.6% pme mesh/force 1.172 Step Time 11340000 22680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35303e+03 2.44541e+04 1.78102e+04 2.00131e+02 3.27638e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60666e+04 -3.05892e+03 -2.57852e+05 5.97895e+02 -1.44153e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55501e+04 -8.86029e+04 3.43442e+05 2.97336e+02 -2.14125e+02 Constr. rmsd 3.00577e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 11340999 vol min/aver 0.347! load imb.: force 10.4% pme mesh/force 1.139 Step Time 11341000 22682.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50867e+03 2.43468e+04 1.77176e+04 2.06552e+02 3.49846e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60918e+04 -2.73561e+03 -2.57815e+05 6.23371e+02 -1.43557e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59650e+04 -8.75920e+04 3.43326e+05 2.99557e+02 -1.08014e+01 Constr. rmsd 2.98322e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11341999 vol min/aver 0.344! load imb.: force 9.5% pme mesh/force 1.146 Step Time 11342000 22684.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42853e+03 2.42487e+04 1.78018e+04 2.07743e+02 3.42970e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61715e+04 -2.68154e+03 -2.58591e+05 6.35998e+02 -1.44349e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52926e+04 -8.90563e+04 3.43331e+05 2.95958e+02 -2.08344e+02 Constr. rmsd 3.07183e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 11342999 vol min/aver 0.367! load imb.: force 11.0% pme mesh/force 1.126 Step Time 11343000 22686.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44138e+03 2.42533e+04 1.79706e+04 1.60936e+02 3.33895e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60385e+04 -2.45819e+03 -2.59316e+05 6.11284e+02 -1.44960e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44469e+04 -9.05127e+04 3.43477e+05 2.91431e+02 -5.73919e+02 Constr. rmsd 2.99352e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11343999 vol min/aver 0.345! load imb.: force 8.3% pme mesh/force 1.168 Step Time 11344000 22688.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53981e+03 2.43051e+04 1.78678e+04 1.93061e+02 3.41693e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59831e+04 -2.75302e+03 -2.58893e+05 5.90987e+02 -1.44750e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45466e+04 -9.02029e+04 3.43469e+05 2.91965e+02 -6.00834e+02 Constr. rmsd 2.94321e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 11344999 vol min/aver 0.333! load imb.: force 9.6% pme mesh/force 1.114 Step Time 11345000 22690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43232e+03 2.43253e+04 1.77031e+04 1.73078e+02 3.32558e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56983e+04 -1.96519e+03 -2.59801e+05 5.73598e+02 -1.45535e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54077e+04 -9.01268e+04 3.43573e+05 2.96574e+02 1.14352e+02 Constr. rmsd 3.16421e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 11345999 vol min/aver 0.318! load imb.: force 10.0% pme mesh/force 1.119 Step Time 11346000 22692.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41597e+03 2.42118e+04 1.79945e+04 2.21759e+02 3.48745e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56522e+04 -2.05730e+03 -2.59425e+05 6.01440e+02 -1.44897e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47317e+04 -9.01653e+04 3.43692e+05 2.92956e+02 -1.05738e+01 Constr. rmsd 2.91202e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11346999 vol min/aver 0.303! load imb.: force 14.2% pme mesh/force 1.098 Step Time 11347000 22694.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48202e+03 2.44540e+04 1.78729e+04 1.85617e+02 3.43521e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59733e+04 -2.55776e+03 -2.59331e+05 5.82857e+02 -1.44903e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52337e+04 -8.96696e+04 3.43773e+05 2.95643e+02 -5.78854e+02 Constr. rmsd 3.02932e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11347999 vol min/aver 0.311! load imb.: force 9.8% pme mesh/force 1.051 Step Time 11348000 22696.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46473e+03 2.41039e+04 1.77850e+04 1.85483e+02 3.40153e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57983e+04 -1.98455e+03 -2.60059e+05 6.05712e+02 -1.45698e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47711e+04 -9.09274e+04 3.43871e+05 2.93167e+02 1.85974e+02 Constr. rmsd 2.83701e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 11348999 vol min/aver 0.330! load imb.: force 11.3% pme mesh/force 1.117 Step Time 11349000 22698.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54814e+03 2.44769e+04 1.79260e+04 1.89956e+02 3.38365e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56745e+04 -1.41690e+03 -2.59880e+05 6.30165e+02 -1.44468e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49487e+04 -8.95192e+04 3.43777e+05 2.94117e+02 4.39190e+01 Constr. rmsd 2.96385e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11349999 vol min/aver 0.318! load imb.: force 13.3% pme mesh/force 1.116 Step Time 11350000 22700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47542e+03 2.43959e+04 1.79844e+04 1.88018e+02 3.38853e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59655e+04 -2.67722e+03 -2.58732e+05 5.99701e+02 -1.44412e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50600e+04 -8.93523e+04 3.43872e+05 2.94712e+02 -7.02251e+02 Constr. rmsd 2.84495e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11350999 vol min/aver 0.306! load imb.: force 9.3% pme mesh/force 1.093 Step Time 11351000 22702.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49338e+03 2.41292e+04 1.78023e+04 2.23433e+02 3.34840e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58109e+04 -2.19075e+03 -2.59013e+05 5.81392e+02 -1.44815e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56496e+04 -8.91657e+04 3.44042e+05 2.97869e+02 8.31843e+01 Constr. rmsd 3.13244e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11351999 vol min/aver 0.295! load imb.: force 12.2% pme mesh/force 1.081 Step Time 11352000 22704.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58775e+03 2.43275e+04 1.79560e+04 1.70193e+02 3.36793e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57630e+04 -2.34211e+03 -2.59268e+05 6.01857e+02 -1.44836e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42529e+04 -9.05833e+04 3.44112e+05 2.90393e+02 -2.88928e+02 Constr. rmsd 2.80907e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11352999 vol min/aver 0.302! load imb.: force 14.6% pme mesh/force 1.091 Step Time 11353000 22706.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43444e+03 2.41933e+04 1.79885e+04 2.49130e+02 3.41694e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57632e+04 -2.57677e+03 -2.59416e+05 5.85371e+02 -1.45361e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49931e+04 -9.03682e+04 3.44012e+05 2.94355e+02 -4.37525e+01 Constr. rmsd 2.90260e-06 DD step 11353999 vol min/aver 0.322 load imb.: force 9.6% pme mesh/force 1.091 Step Time 11354000 22708.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33849e+03 2.43923e+04 1.79847e+04 1.78218e+02 3.35432e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57121e+04 -2.38873e+03 -2.59016e+05 5.73264e+02 -1.44872e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55424e+04 -8.93291e+04 3.44114e+05 2.97295e+02 2.42083e+00 Constr. rmsd 3.06253e-06 DD step 11354999 vol min/aver 0.332 load imb.: force 9.8% pme mesh/force 1.093 Step Time 11355000 22710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45903e+03 2.41704e+04 1.81445e+04 2.40921e+02 3.46141e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57222e+04 -2.68255e+03 -2.58713e+05 6.09657e+02 -1.44587e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55140e+04 -8.90732e+04 3.44072e+05 2.97143e+02 -2.15676e+02 Constr. rmsd 3.05581e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11355999 vol min/aver 0.327! load imb.: force 11.0% pme mesh/force 1.100 Step Time 11356000 22712.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39178e+03 2.46240e+04 1.81436e+04 1.67946e+02 3.54000e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57100e+04 -3.27926e+03 -2.57585e+05 5.89097e+02 -1.43698e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53460e+04 -8.83519e+04 3.44113e+05 2.96244e+02 1.69198e+02 Constr. rmsd 2.88866e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11356999 vol min/aver 0.337! load imb.: force 11.6% pme mesh/force 1.110 Step Time 11357000 22714.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56849e+03 2.45423e+04 1.78371e+04 1.88861e+02 3.36757e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56869e+04 -2.01452e+03 -2.58917e+05 6.56611e+02 -1.44084e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58154e+04 -8.82684e+04 3.44125e+05 2.98756e+02 -1.34535e+02 Constr. rmsd 3.12924e-06 DD step 11357999 vol min/aver 0.327 load imb.: force 10.0% pme mesh/force 1.082 Step Time 11358000 22716.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61271e+03 2.43977e+04 1.78750e+04 2.12219e+02 3.42792e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57578e+04 -2.33203e+03 -2.58026e+05 6.46706e+02 -1.43428e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61628e+04 -8.72657e+04 3.44241e+05 3.00615e+02 -3.16685e+02 Constr. rmsd 3.12025e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11358999 vol min/aver 0.343! load imb.: force 8.7% pme mesh/force 1.107 Step Time 11359000 22718.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55100e+03 2.43308e+04 1.80300e+04 1.55268e+02 3.46409e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56504e+04 -2.20713e+03 -2.58952e+05 5.98588e+02 -1.44379e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56442e+04 -8.87350e+04 3.44325e+05 2.97840e+02 -3.04526e+01 Constr. rmsd 3.00606e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 11359999 vol min/aver 0.348! load imb.: force 8.8% pme mesh/force 1.113 Step Time 11360000 22720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52660e+03 2.45171e+04 1.78868e+04 2.23650e+02 3.43225e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59524e+04 -1.98933e+03 -2.58752e+05 6.39496e+02 -1.43563e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61016e+04 -8.74619e+04 3.44396e+05 3.00288e+02 3.80728e+01 Constr. rmsd 3.02140e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 11360999 vol min/aver 0.326! load imb.: force 9.3% pme mesh/force 1.068 Step Time 11361000 22722.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46850e+03 2.45433e+04 1.79131e+04 1.79821e+02 3.37173e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60673e+04 -1.94735e+03 -2.59344e+05 5.85173e+02 -1.44162e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53820e+04 -8.87803e+04 3.44421e+05 2.96436e+02 -3.07303e+02 Constr. rmsd 2.96766e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 11361999 vol min/aver 0.312! load imb.: force 10.2% pme mesh/force 1.100 Step Time 11362000 22724.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27526e+03 2.44235e+04 1.78059e+04 2.06639e+02 3.47882e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59713e+04 -2.14770e+03 -2.59811e+05 6.58296e+02 -1.45139e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57841e+04 -8.93551e+04 3.44517e+05 2.98589e+02 4.28975e+02 Constr. rmsd 2.93126e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 11362999 vol min/aver 0.349! load imb.: force 9.7% pme mesh/force 1.079 Step Time 11363000 22726.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35124e+03 2.39944e+04 1.79549e+04 2.34136e+02 3.41426e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61664e+04 -2.39239e+03 -2.59546e+05 6.05808e+02 -1.45217e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53868e+04 -8.98305e+04 3.44523e+05 2.96462e+02 -9.02405e+00 Constr. rmsd 2.98421e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11363999 vol min/aver 0.373! load imb.: force 10.9% pme mesh/force 1.099 Step Time 11364000 22728.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60674e+03 2.43553e+04 1.77005e+04 1.95130e+02 3.44067e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59576e+04 -1.97403e+03 -2.59065e+05 6.15559e+02 -1.44167e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52710e+04 -8.88965e+04 3.44543e+05 2.95842e+02 -9.11672e+01 Constr. rmsd 3.02050e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11364999 vol min/aver 0.334! load imb.: force 7.8% pme mesh/force 1.091 Step Time 11365000 22730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55061e+03 2.44199e+04 1.79373e+04 1.70664e+02 3.37164e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59786e+04 -2.96414e+03 -2.58079e+05 6.33697e+02 -1.43981e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57696e+04 -8.82112e+04 3.44518e+05 2.98511e+02 -2.20716e+02 Constr. rmsd 3.06338e-06 DD step 11365999 vol min/aver 0.353 load imb.: force 9.9% pme mesh/force 1.091 Step Time 11366000 22732.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37927e+03 2.40820e+04 1.80741e+04 2.05292e+02 3.50292e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61451e+04 -2.60415e+03 -2.58879e+05 6.13602e+02 -1.44481e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51566e+04 -8.93245e+04 3.44668e+05 2.95230e+02 -4.50926e+02 Constr. rmsd 3.03193e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11366999 vol min/aver 0.349! load imb.: force 12.1% pme mesh/force 1.099 Step Time 11367000 22734.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34399e+03 2.43745e+04 1.78994e+04 1.98109e+02 3.52651e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62984e+04 -2.84157e+03 -2.58416e+05 6.53153e+02 -1.43964e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52719e+04 -8.86919e+04 3.44654e+05 2.95847e+02 6.00224e+02 Constr. rmsd 2.95541e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 11367999 vol min/aver 0.353! load imb.: force 10.4% pme mesh/force 1.074 Step Time 11368000 22736.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58975e+03 2.42185e+04 1.79750e+04 1.78733e+02 3.43537e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60699e+04 -2.09508e+03 -2.58889e+05 5.98935e+02 -1.43918e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56659e+04 -8.82518e+04 3.44607e+05 2.97956e+02 -4.60086e+02 Constr. rmsd 2.98847e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11368999 vol min/aver 0.348! load imb.: force 11.6% pme mesh/force 1.071 Step Time 11369000 22738.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47751e+03 2.39713e+04 1.80789e+04 1.89367e+02 3.49773e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60908e+04 -2.63726e+03 -2.58170e+05 6.54360e+02 -1.43847e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46977e+04 -8.91496e+04 3.44720e+05 2.92773e+02 7.35329e+01 Constr. rmsd 3.14832e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11369999 vol min/aver 0.342! load imb.: force 8.6% pme mesh/force 1.098 Step Time 11370000 22740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64892e+03 2.42651e+04 1.80507e+04 1.88668e+02 3.48227e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61144e+04 -2.43483e+03 -2.58819e+05 6.39504e+02 -1.43865e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52062e+04 -8.86585e+04 3.44616e+05 2.95495e+02 -2.97666e+02 Constr. rmsd 2.97182e-06 DD step 11370999 vol min/aver 0.373 load imb.: force 8.6% pme mesh/force 1.080 Step Time 11371000 22742.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40141e+03 2.45298e+04 1.79488e+04 2.11690e+02 3.51616e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63033e+04 -2.21341e+03 -2.59296e+05 6.08376e+02 -1.43990e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58869e+04 -8.81032e+04 3.44682e+05 2.99139e+02 2.97357e+02 Constr. rmsd 2.98654e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11371999 vol min/aver 0.357! load imb.: force 10.6% pme mesh/force 1.078 Step Time 11372000 22744.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49490e+03 2.39782e+04 1.80593e+04 2.09138e+02 3.49102e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59709e+04 -2.89630e+03 -2.58649e+05 6.22148e+02 -1.44720e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48291e+04 -8.98908e+04 3.44735e+05 2.93477e+02 -1.30982e+02 Constr. rmsd 2.92243e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11372999 vol min/aver 0.364! load imb.: force 8.2% pme mesh/force 1.111 Step Time 11373000 22746.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57420e+03 2.44141e+04 1.79486e+04 1.72211e+02 3.47418e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61675e+04 -2.20834e+03 -2.59431e+05 6.41918e+02 -1.44246e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49316e+04 -8.93148e+04 3.44814e+05 2.94025e+02 4.71841e+02 Constr. rmsd 2.95351e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11373999 vol min/aver 0.351! load imb.: force 11.9% pme mesh/force 1.104 Step Time 11374000 22748.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42954e+03 2.40263e+04 1.79406e+04 1.53342e+02 3.47334e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61747e+04 -2.38042e+03 -2.59452e+05 5.99541e+02 -1.45035e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51753e+04 -8.98594e+04 3.44792e+05 2.95330e+02 1.44201e+02 Constr. rmsd 3.08129e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11374999 vol min/aver 0.353! load imb.: force 9.8% pme mesh/force 1.093 Step Time 11375000 22750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56229e+03 2.42862e+04 1.81463e+04 1.80819e+02 3.60050e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63486e+04 -2.51345e+03 -2.59341e+05 6.25107e+02 -1.44105e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50129e+04 -8.90921e+04 3.44909e+05 2.94461e+02 3.33767e+02 Constr. rmsd 3.08166e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 11375999 vol min/aver 0.356! load imb.: force 16.7% pme mesh/force 1.007 Step Time 11376000 22752.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39018e+03 2.43391e+04 1.79154e+04 1.83020e+02 3.48270e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63345e+04 -2.14344e+03 -2.59289e+05 6.29029e+02 -1.44159e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53218e+04 -8.88372e+04 3.45041e+05 2.96114e+02 2.52034e+02 Constr. rmsd 2.98195e-06 DD step 11376999 vol min/aver 0.344 load imb.: force 11.7% pme mesh/force 1.107 Step Time 11377000 22754.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46905e+03 2.43036e+04 1.79788e+04 1.82704e+02 3.39047e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61325e+04 -1.82171e+03 -2.60465e+05 6.26603e+02 -1.45203e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46543e+04 -9.05484e+04 3.45062e+05 2.92541e+02 -2.40745e+02 Constr. rmsd 2.93252e-06 DD step 11377999 vol min/aver 0.351 load imb.: force 8.6% pme mesh/force 1.068 Step Time 11378000 22756.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59881e+03 2.44197e+04 1.80145e+04 1.97500e+02 3.55421e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61241e+04 -2.12532e+03 -2.59116e+05 6.54500e+02 -1.43678e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53042e+04 -8.83736e+04 3.44915e+05 2.96020e+02 1.57223e+02 Constr. rmsd 3.04725e-06 DD step 11378999 vol min/aver 0.343 load imb.: force 10.4% pme mesh/force 1.089 Step Time 11379000 22758.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61894e+03 2.45081e+04 1.79283e+04 1.39907e+02 3.42465e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61126e+04 -2.41951e+03 -2.58751e+05 5.97458e+02 -1.43841e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53129e+04 -8.85278e+04 3.45170e+05 2.96066e+02 -4.41405e+01 Constr. rmsd 3.02046e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11379999 vol min/aver 0.335! load imb.: force 11.3% pme mesh/force 1.073 Step Time 11380000 22760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52735e+03 2.42504e+04 1.79982e+04 1.48681e+02 3.42189e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63344e+04 -2.17338e+03 -2.59510e+05 6.26040e+02 -1.44376e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55074e+04 -8.88686e+04 3.45014e+05 2.97108e+02 2.99803e+02 Constr. rmsd 2.85699e-06 DD step 11380999 vol min/aver 0.303 load imb.: force 8.9% pme mesh/force 1.081 Step Time 11381000 22762.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55399e+03 2.42058e+04 1.79695e+04 1.82199e+02 3.43058e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61463e+04 -2.52211e+03 -2.59011e+05 5.92541e+02 -1.44453e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49642e+04 -8.94885e+04 3.45050e+05 2.94200e+02 -6.56607e+01 Constr. rmsd 3.04669e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11381999 vol min/aver 0.290! load imb.: force 10.1% pme mesh/force 1.078 Step Time 11382000 22764.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39792e+03 2.43975e+04 1.79232e+04 1.83796e+02 3.49815e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61549e+04 -2.45777e+03 -2.59605e+05 6.06335e+02 -1.44901e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50932e+04 -8.98078e+04 3.45016e+05 2.94891e+02 -7.31291e+01 Constr. rmsd 3.10685e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11382999 vol min/aver 0.288! load imb.: force 9.1% pme mesh/force 1.096 Step Time 11383000 22766.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38406e+03 2.44931e+04 1.81130e+04 1.71513e+02 3.41909e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59872e+04 -2.11947e+03 -2.59177e+05 6.34132e+02 -1.44095e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59153e+04 -8.81794e+04 3.44948e+05 2.99291e+02 -3.52340e+01 Constr. rmsd 3.09428e-06 DD step 11383999 vol min/aver 0.302 load imb.: force 9.1% pme mesh/force 1.086 Step Time 11384000 22768.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62961e+03 2.43931e+04 1.78800e+04 1.89282e+02 3.41498e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61041e+04 -2.77499e+03 -2.58656e+05 6.20868e+02 -1.44199e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55061e+04 -8.86924e+04 3.45109e+05 2.97101e+02 -4.69986e+02 Constr. rmsd 2.94978e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11384999 vol min/aver 0.283! load imb.: force 9.5% pme mesh/force 1.118 Step Time 11385000 22770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52196e+03 2.40274e+04 1.78503e+04 1.92728e+02 3.40091e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62278e+04 -2.08884e+03 -2.59938e+05 6.34773e+02 -1.45171e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52545e+04 -8.99166e+04 3.45104e+05 2.95754e+02 -1.89045e+02 Constr. rmsd 2.95573e-06 DD step 11385999 vol min/aver 0.281 load imb.: force 13.2% pme mesh/force 1.068 Step Time 11386000 22772.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51646e+03 2.45455e+04 1.78955e+04 1.50102e+02 3.47594e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62436e+04 -1.80039e+03 -2.59626e+05 6.64192e+02 -1.43936e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51859e+04 -8.87496e+04 3.45164e+05 2.95387e+02 3.33556e+02 Constr. rmsd 2.92547e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11386999 vol min/aver 0.300! load imb.: force 9.0% pme mesh/force 1.103 Step Time 11387000 22774.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43364e+03 2.45466e+04 1.81498e+04 1.75553e+02 3.50639e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60894e+04 -2.39222e+03 -2.59231e+05 5.88871e+02 -1.44133e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53687e+04 -8.87638e+04 3.45287e+05 2.96365e+02 2.96805e+02 Constr. rmsd 2.93457e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11387999 vol min/aver 0.324! load imb.: force 10.9% pme mesh/force 1.042 Step Time 11388000 22776.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37613e+03 2.44633e+04 1.79353e+04 2.04043e+02 3.37142e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60246e+04 -2.04646e+03 -2.59800e+05 6.45736e+02 -1.44826e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50938e+04 -8.97325e+04 3.45271e+05 2.94894e+02 -3.67172e+02 Constr. rmsd 2.97214e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11388999 vol min/aver 0.295! load imb.: force 11.3% pme mesh/force 1.062 Step Time 11389000 22778.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52769e+03 2.44743e+04 1.79809e+04 2.35986e+02 3.38534e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61296e+04 -2.24612e+03 -2.59466e+05 6.40252e+02 -1.44338e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53689e+04 -8.89691e+04 3.45316e+05 2.96366e+02 -1.85433e+02 Constr. rmsd 2.89208e-06 DD step 11389999 vol min/aver 0.293 load imb.: force 13.5% pme mesh/force 1.111 Step Time 11390000 22780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43099e+03 2.40546e+04 1.80493e+04 2.05068e+02 3.49459e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61164e+04 -1.71778e+03 -2.59982e+05 6.21570e+02 -1.44728e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51797e+04 -8.95479e+04 3.45286e+05 2.95353e+02 1.23375e+01 Constr. rmsd 2.97599e-06 DD step 11390999 vol min/aver 0.294 load imb.: force 8.5% pme mesh/force 1.098 Step Time 11391000 22782.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39847e+03 2.43723e+04 1.78956e+04 1.73102e+02 3.38578e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61202e+04 -1.81140e+03 -2.59239e+05 6.16916e+02 -1.44088e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47208e+04 -8.93670e+04 3.45347e+05 2.92897e+02 7.65601e+01 Constr. rmsd 3.01745e-06 DD step 11391999 vol min/aver 0.293 load imb.: force 6.9% pme mesh/force 1.105 Step Time 11392000 22784.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61650e+03 2.40406e+04 1.78806e+04 1.85180e+02 3.39163e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60592e+04 -1.39685e+03 -2.60180e+05 6.28085e+02 -1.44775e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51401e+04 -8.96349e+04 3.45310e+05 2.95141e+02 -2.80744e+02 Constr. rmsd 2.95564e-06 DD step 11392999 vol min/aver 0.320 load imb.: force 10.7% pme mesh/force 1.070 Step Time 11393000 22786.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47187e+03 2.42185e+04 1.80001e+04 1.75015e+02 3.46017e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61388e+04 -1.83058e+03 -2.60102e+05 5.69719e+02 -1.44899e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50657e+04 -8.98328e+04 3.45325e+05 2.94743e+02 -4.14010e+01 Constr. rmsd 2.97741e-06 DD step 11393999 vol min/aver 0.334 load imb.: force 10.5% pme mesh/force 1.114 Step Time 11394000 22788.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57640e+03 2.40196e+04 1.77877e+04 1.85428e+02 3.43768e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62589e+04 -7.03733e+02 -2.61664e+05 6.20845e+02 -1.45481e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51726e+04 -9.03082e+04 3.45385e+05 2.95315e+02 4.01849e+02 Constr. rmsd 2.90982e-06 DD step 11394999 vol min/aver 0.337 load imb.: force 12.3% pme mesh/force 1.066 Step Time 11395000 22790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30566e+03 2.42860e+04 1.78868e+04 1.93896e+02 3.38536e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60075e+04 -1.97047e+03 -2.59697e+05 5.69363e+02 -1.45033e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53643e+04 -8.96691e+04 3.45462e+05 2.96341e+02 2.19175e+02 Constr. rmsd 3.05954e-06 DD step 11395999 vol min/aver 0.332 load imb.: force 10.5% pme mesh/force 1.121 Step Time 11396000 22792.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57315e+03 2.42221e+04 1.80126e+04 1.62396e+02 3.41588e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61913e+04 -2.27701e+03 -2.59945e+05 5.91317e+02 -1.45053e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49634e+04 -9.00900e+04 3.45506e+05 2.94196e+02 -2.51159e+02 Constr. rmsd 2.89454e-06 DD step 11396999 vol min/aver 0.346 load imb.: force 9.8% pme mesh/force 1.077 Step Time 11397000 22794.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54006e+03 2.42143e+04 1.79363e+04 1.67311e+02 3.40191e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62525e+04 -2.46075e+03 -2.59146e+05 5.81051e+02 -1.44513e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52209e+04 -8.92926e+04 3.45575e+05 2.95574e+02 -5.17322e+02 Constr. rmsd 3.04394e-06 DD step 11397999 vol min/aver 0.331 load imb.: force 9.1% pme mesh/force 1.112 Step Time 11398000 22796.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42022e+03 2.46703e+04 1.81293e+04 2.03977e+02 3.42237e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62184e+04 -2.83074e+03 -2.58666e+05 6.27769e+02 -1.43805e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53995e+04 -8.84053e+04 3.45740e+05 2.96530e+02 -4.46736e+02 Constr. rmsd 3.02852e-06 DD step 11398999 vol min/aver 0.307 load imb.: force 11.1% pme mesh/force 1.032 Step Time 11399000 22798.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60149e+03 2.43686e+04 1.80632e+04 1.76289e+02 3.41079e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60079e+04 -1.79194e+03 -2.60189e+05 6.14311e+02 -1.44739e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55100e+04 -8.92286e+04 3.45689e+05 2.97121e+02 1.17683e+02 Constr. rmsd 2.95469e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11399999 vol min/aver 0.307! load imb.: force 9.1% pme mesh/force 1.075 Step Time 11400000 22800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43802e+03 2.43937e+04 1.79155e+04 1.61064e+02 3.41043e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61413e+04 -2.61636e+03 -2.59068e+05 6.08304e+02 -1.44616e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49065e+04 -8.97092e+04 3.45607e+05 2.93891e+02 -4.29942e+02 Constr. rmsd 3.00016e-06 DD step 11400999 vol min/aver 0.324 load imb.: force 11.7% pme mesh/force 1.099 Step Time 11401000 22802.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53508e+03 2.43732e+04 1.81632e+04 1.68817e+02 3.38184e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60221e+04 -2.52726e+03 -2.58827e+05 6.11621e+02 -1.44099e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52871e+04 -8.88116e+04 3.45792e+05 2.95928e+02 -4.05790e+02 Constr. rmsd 2.98466e-06 DD step 11401999 vol min/aver 0.314 load imb.: force 9.6% pme mesh/force 1.091 Step Time 11402000 22804.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36814e+03 2.42810e+04 1.80095e+04 2.23877e+02 3.50152e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59777e+04 -1.45245e+03 -2.60220e+05 6.36817e+02 -1.44674e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48165e+04 -8.98576e+04 3.45885e+05 2.93410e+02 7.25573e+02 Constr. rmsd 3.02325e-06 DD step 11402999 vol min/aver 0.317 load imb.: force 9.7% pme mesh/force 1.128 Step Time 11403000 22806.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67521e+03 2.42145e+04 1.81004e+04 1.81231e+02 3.33800e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58824e+04 -1.58090e+03 -2.59716e+05 6.52620e+02 -1.44253e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60285e+04 -8.82244e+04 3.45923e+05 2.99897e+02 6.93069e+02 Constr. rmsd 3.17214e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11403999 vol min/aver 0.335! load imb.: force 8.3% pme mesh/force 1.158 Step Time 11404000 22808.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28190e+03 2.45074e+04 1.80245e+04 2.11149e+02 3.50901e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61937e+04 -2.07591e+03 -2.60016e+05 6.08422e+02 -1.44756e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49667e+04 -8.97895e+04 3.46073e+05 2.94213e+02 4.52574e+02 Constr. rmsd 2.98940e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11404999 vol min/aver 0.339! load imb.: force 11.4% pme mesh/force 1.124 Step Time 11405000 22810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51288e+03 2.42182e+04 1.81059e+04 1.74200e+02 3.47500e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62240e+04 -3.06923e+03 -2.58936e+05 6.12244e+02 -1.44683e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53683e+04 -8.93145e+04 3.46021e+05 2.96363e+02 -5.55181e+02 Constr. rmsd 3.02724e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11405999 vol min/aver 0.327! load imb.: force 9.0% pme mesh/force 1.106 Step Time 11406000 22812.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56079e+03 2.43884e+04 1.81223e+04 1.73944e+02 3.37256e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61877e+04 -2.28629e+03 -2.58587e+05 6.39462e+02 -1.43428e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55998e+04 -8.78282e+04 3.46107e+05 2.97602e+02 2.86544e+02 Constr. rmsd 3.11247e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11406999 vol min/aver 0.310! load imb.: force 9.3% pme mesh/force 1.087 Step Time 11407000 22814.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27467e+03 2.42045e+04 1.79360e+04 1.77173e+02 3.39569e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62563e+04 -1.98238e+03 -2.59811e+05 6.31345e+02 -1.44918e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51174e+04 -8.98003e+04 3.46002e+05 2.95020e+02 2.81935e+02 Constr. rmsd 2.93045e-06 DD step 11407999 vol min/aver 0.316 load imb.: force 11.0% pme mesh/force 1.129 Step Time 11408000 22816.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61638e+03 2.37556e+04 1.80838e+04 1.50976e+02 3.44638e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62118e+04 -2.52689e+03 -2.59015e+05 5.65610e+02 -1.44712e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54916e+04 -8.92200e+04 3.45941e+05 2.97023e+02 -4.30320e+02 Constr. rmsd 3.03168e-06 DD step 11408999 vol min/aver 0.320 load imb.: force 10.7% pme mesh/force 1.101 Step Time 11409000 22818.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37054e+03 2.43070e+04 1.78545e+04 1.35604e+02 3.45209e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62856e+04 -2.81905e+03 -2.59014e+05 6.18803e+02 -1.44809e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59669e+04 -8.88418e+04 3.46087e+05 2.99567e+02 -1.89623e+02 Constr. rmsd 2.95737e-06 DD step 11409999 vol min/aver 0.315 load imb.: force 8.3% pme mesh/force 1.100 Step Time 11410000 22820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45533e+03 2.45568e+04 1.79845e+04 1.94817e+02 3.47931e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61037e+04 -2.43891e+03 -2.58755e+05 6.55552e+02 -1.43764e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56492e+04 -8.81149e+04 3.46081e+05 2.97866e+02 1.76803e+02 Constr. rmsd 3.08443e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11410999 vol min/aver 0.321! load imb.: force 12.3% pme mesh/force 1.060 Step Time 11411000 22822.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54002e+03 2.41578e+04 1.79177e+04 1.36314e+02 3.51512e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61111e+04 -2.16036e+03 -2.59405e+05 6.46298e+02 -1.44541e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49672e+04 -8.95735e+04 3.46237e+05 2.94216e+02 -1.87156e+02 Constr. rmsd 3.03786e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11411999 vol min/aver 0.339! load imb.: force 8.9% pme mesh/force 1.087 Step Time 11412000 22824.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49309e+03 2.42739e+04 1.78702e+04 1.76616e+02 3.43847e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60429e+04 -2.64155e+03 -2.59004e+05 6.07577e+02 -1.44743e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54776e+04 -8.92654e+04 3.46161e+05 2.96948e+02 -2.68614e+02 Constr. rmsd 3.07388e-06 DD step 11412999 vol min/aver 0.341 load imb.: force 12.5% pme mesh/force 1.088 Step Time 11413000 22826.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39815e+03 2.45368e+04 1.77480e+04 1.59274e+02 3.47116e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62844e+04 -2.44444e+03 -2.59435e+05 5.97551e+02 -1.44684e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51636e+04 -8.95208e+04 3.46364e+05 2.95267e+02 -3.08791e+02 Constr. rmsd 2.95311e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11413999 vol min/aver 0.333! load imb.: force 9.9% pme mesh/force 1.093 Step Time 11414000 22828.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39636e+03 2.42206e+04 1.79024e+04 2.29264e+02 3.53914e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62555e+04 -2.01434e+03 -2.60073e+05 6.05152e+02 -1.44939e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50805e+04 -8.98584e+04 3.46512e+05 2.94823e+02 3.81017e+02 Constr. rmsd 2.88506e-06 DD step 11414999 vol min/aver 0.340 load imb.: force 11.1% pme mesh/force 1.092 Step Time 11415000 22830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55030e+03 2.39369e+04 1.79126e+04 1.88673e+02 3.37810e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60478e+04 -2.49089e+03 -2.59369e+05 5.74673e+02 -1.45271e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46833e+04 -9.05874e+04 3.46534e+05 2.92697e+02 -3.89852e+01 Constr. rmsd 2.88135e-06 DD step 11415999 vol min/aver 0.347 load imb.: force 10.6% pme mesh/force 1.076 Step Time 11416000 22832.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56355e+03 2.41564e+04 1.78465e+04 1.96590e+02 3.43415e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61104e+04 -2.89890e+03 -2.58987e+05 6.54222e+02 -1.44925e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52052e+04 -8.97194e+04 3.46507e+05 2.95490e+02 -2.29402e+02 Constr. rmsd 2.89859e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 11416999 vol min/aver 0.355! load imb.: force 10.2% pme mesh/force 1.128 Step Time 11417000 22834.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52767e+03 2.44161e+04 1.79542e+04 1.81432e+02 3.48296e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64471e+04 -2.32326e+03 -2.59565e+05 6.37586e+02 -1.44241e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50950e+04 -8.91460e+04 3.46609e+05 2.94900e+02 2.65497e+02 Constr. rmsd 3.00583e-06 DD step 11417999 vol min/aver 0.343 load imb.: force 8.4% pme mesh/force 1.104 Step Time 11418000 22836.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49963e+03 2.44456e+04 1.77873e+04 1.70363e+02 3.36221e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62791e+04 -2.85869e+03 -2.58998e+05 6.53680e+02 -1.44659e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51074e+04 -8.95516e+04 3.46566e+05 2.94967e+02 -2.28584e+02 Constr. rmsd 2.86033e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11418999 vol min/aver 0.356! load imb.: force 9.5% pme mesh/force 1.128 Step Time 11419000 22838.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40462e+03 2.42406e+04 1.79275e+04 1.54958e+02 3.44939e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61677e+04 -2.72286e+03 -2.58979e+05 6.48468e+02 -1.44709e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50571e+04 -8.96519e+04 3.46478e+05 2.94697e+02 3.97184e+01 Constr. rmsd 2.94122e-06 DD step 11419999 vol min/aver 0.354 load imb.: force 12.7% pme mesh/force 1.076 Step Time 11420000 22840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35806e+03 2.42822e+04 1.80101e+04 1.82997e+02 3.41826e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60250e+04 -2.61273e+03 -2.59406e+05 6.36625e+02 -1.45105e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56387e+04 -8.94667e+04 3.46773e+05 2.97810e+02 1.50853e+02 Constr. rmsd 3.13123e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11420999 vol min/aver 0.345! load imb.: force 8.8% pme mesh/force 1.101 Step Time 11421000 22842.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46227e+03 2.44433e+04 1.80054e+04 1.58125e+02 3.46318e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60704e+04 -1.97642e+03 -2.59559e+05 6.16349e+02 -1.44317e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61175e+04 -8.81991e+04 3.46639e+05 3.00373e+02 9.60998e+01 Constr. rmsd 3.04327e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 11421999 vol min/aver 0.334! load imb.: force 10.1% pme mesh/force 1.095 Step Time 11422000 22844.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47952e+03 2.45216e+04 1.80096e+04 1.64013e+02 3.44856e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60405e+04 -2.78845e+03 -2.58144e+05 6.51964e+02 -1.43617e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55077e+04 -8.81093e+04 3.46734e+05 2.97109e+02 -3.75723e+02 Constr. rmsd 2.92056e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11422999 vol min/aver 0.347! load imb.: force 8.5% pme mesh/force 1.158 Step Time 11423000 22846.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62662e+03 2.45820e+04 1.80279e+04 2.03166e+02 3.42685e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60245e+04 -2.98278e+03 -2.58123e+05 6.23840e+02 -1.43591e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51245e+04 -8.84662e+04 3.46899e+05 2.95058e+02 -1.92483e+02 Constr. rmsd 3.03965e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11423999 vol min/aver 0.354! load imb.: force 9.4% pme mesh/force 1.111 Step Time 11424000 22848.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54558e+03 2.39630e+04 1.79681e+04 1.69737e+02 3.45599e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61439e+04 -2.07594e+03 -2.60163e+05 6.47555e+02 -1.45346e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44071e+04 -9.09384e+04 3.46889e+05 2.91218e+02 1.17426e+02 Constr. rmsd 2.91261e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11424999 vol min/aver 0.347! load imb.: force 11.2% pme mesh/force 1.115 Step Time 11425000 22850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60586e+03 2.44529e+04 1.81517e+04 1.98114e+02 3.36444e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61286e+04 -2.58006e+03 -2.59607e+05 6.30911e+02 -1.44654e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49776e+04 -8.96769e+04 3.46956e+05 2.94272e+02 -4.40728e+02 Constr. rmsd 3.04877e-06 DD step 11425999 vol min/aver 0.346 load imb.: force 9.3% pme mesh/force 1.123 Step Time 11426000 22852.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38499e+03 2.39708e+04 1.79589e+04 1.53640e+02 3.41255e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63053e+04 -3.31368e+03 -2.58668e+05 6.08199e+02 -1.45187e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53918e+04 -8.97957e+04 3.46854e+05 2.96489e+02 -1.80520e+02 Constr. rmsd 3.00181e-06 DD step 11426999 vol min/aver 0.335 load imb.: force 11.8% pme mesh/force 1.137 Step Time 11427000 22854.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34465e+03 2.37996e+04 1.79401e+04 1.63166e+02 3.47825e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64559e+04 -2.34752e+03 -2.59311e+05 5.78437e+02 -1.44898e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44614e+04 -9.04370e+04 3.46897e+05 2.91509e+02 4.17075e+02 Constr. rmsd 3.00274e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11427999 vol min/aver 0.342! load imb.: force 11.0% pme mesh/force 1.090 Step Time 11428000 22856.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47779e+03 2.44850e+04 1.78955e+04 1.79674e+02 3.50644e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60496e+04 -1.97258e+03 -2.59794e+05 5.74266e+02 -1.44599e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53383e+04 -8.92602e+04 3.47041e+05 2.96203e+02 1.04451e+02 Constr. rmsd 2.88432e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11428999 vol min/aver 0.333! load imb.: force 16.4% pme mesh/force 1.047 Step Time 11429000 22858.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50628e+03 2.46621e+04 1.80973e+04 1.88748e+02 3.44803e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59775e+04 -2.44119e+03 -2.58884e+05 6.23467e+02 -1.43822e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59362e+04 -8.78861e+04 3.46945e+05 2.99402e+02 1.33086e+02 Constr. rmsd 3.06551e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11429999 vol min/aver 0.318! load imb.: force 20.3% pme mesh/force 1.046 Step Time 11430000 22860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43296e+03 2.45581e+04 1.80177e+04 2.10707e+02 3.47292e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58778e+04 -2.50583e+03 -2.58871e+05 6.15388e+02 -1.44191e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48806e+04 -8.93106e+04 3.46984e+05 2.93752e+02 -6.38659e+00 Constr. rmsd 3.05343e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11430999 vol min/aver 0.329! load imb.: force 13.8% pme mesh/force 1.054 Step Time 11431000 22862.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42093e+03 2.44266e+04 1.80520e+04 2.06475e+02 3.48945e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61862e+04 -2.86062e+03 -2.58620e+05 6.49183e+02 -1.44050e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58569e+04 -8.81933e+04 3.47224e+05 2.98978e+02 5.25317e+01 Constr. rmsd 3.08919e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11431999 vol min/aver 0.349! load imb.: force 8.1% pme mesh/force 1.132 Step Time 11432000 22864.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46552e+03 2.41040e+04 1.79582e+04 1.73631e+02 3.45352e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60588e+04 -2.46698e+03 -2.59498e+05 6.49130e+02 -1.45103e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53279e+04 -8.97748e+04 3.47152e+05 2.96146e+02 3.34580e+02 Constr. rmsd 3.02412e-06 DD step 11432999 vol min/aver 0.359 load imb.: force 13.0% pme mesh/force 1.083 Step Time 11433000 22866.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25676e+03 2.44359e+04 1.81996e+04 1.87082e+02 3.45446e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58808e+04 -2.81067e+03 -2.59286e+05 6.27062e+02 -1.45054e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50282e+04 -9.00262e+04 3.47169e+05 2.94543e+02 -9.48074e+01 Constr. rmsd 3.03087e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 11433999 vol min/aver 0.357! load imb.: force 9.2% pme mesh/force 1.178 Step Time 11434000 22868.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46803e+03 2.42061e+04 1.79120e+04 1.77178e+02 3.47216e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59810e+04 -3.04068e+03 -2.58756e+05 6.12627e+02 -1.44968e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53357e+04 -8.96320e+04 3.47194e+05 2.96188e+02 -1.80452e+02 Constr. rmsd 3.20473e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11434999 vol min/aver 0.335! load imb.: force 14.3% pme mesh/force 1.026 Step Time 11435000 22870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40177e+03 2.40034e+04 1.77634e+04 1.93964e+02 3.41606e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60737e+04 -1.85863e+03 -2.59471e+05 6.11664e+02 -1.44866e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57204e+04 -8.91453e+04 3.47168e+05 2.98248e+02 3.17322e+02 Constr. rmsd 3.12694e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11435999 vol min/aver 0.318! load imb.: force 10.1% pme mesh/force 1.107 Step Time 11436000 22872.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50977e+03 2.45741e+04 1.81208e+04 1.74787e+02 3.39018e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60159e+04 -2.46847e+03 -2.58749e+05 6.23819e+02 -1.43809e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52783e+04 -8.85303e+04 3.47071e+05 2.95881e+02 -3.88972e+02 Constr. rmsd 2.98284e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11436999 vol min/aver 0.283! load imb.: force 9.5% pme mesh/force 1.078 Step Time 11437000 22874.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44083e+03 2.41836e+04 1.80002e+04 1.62064e+02 3.38067e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58284e+04 -2.45318e+03 -2.58404e+05 6.69230e+02 -1.44192e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53532e+04 -8.88385e+04 3.47176e+05 2.96282e+02 9.45744e+01 Constr. rmsd 3.08519e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11437999 vol min/aver 0.278! load imb.: force 8.1% pme mesh/force 1.133 Step Time 11438000 22876.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58308e+03 2.43172e+04 1.79963e+04 2.11170e+02 3.45145e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56013e+04 -2.23910e+03 -2.59061e+05 6.42082e+02 -1.44498e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55782e+04 -8.89194e+04 3.47252e+05 2.97486e+02 -3.84792e+02 Constr. rmsd 2.98379e-06 DD step 11438999 vol min/aver 0.266 load imb.: force 8.7% pme mesh/force 1.141 Step Time 11439000 22878.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49506e+03 2.42122e+04 1.80334e+04 1.81030e+02 3.46316e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62009e+04 -1.92019e+03 -2.59755e+05 6.03406e+02 -1.44486e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53375e+04 -8.91480e+04 3.47234e+05 2.96198e+02 2.06634e+01 Constr. rmsd 3.06677e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11439999 vol min/aver 0.273! load imb.: force 13.9% pme mesh/force 1.049 Step Time 11440000 22880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70434e+03 2.45261e+04 1.77829e+04 2.24358e+02 3.44701e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60273e+04 -2.14848e+03 -2.59251e+05 6.19271e+02 -1.44068e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58688e+04 -8.81995e+04 3.47506e+05 2.99042e+02 3.59530e+02 Constr. rmsd 3.05549e-06 DD step 11440999 vol min/aver 0.290 load imb.: force 20.0% pme mesh/force 1.034 Step Time 11441000 22882.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26925e+03 2.45675e+04 1.79311e+04 1.99017e+02 3.35439e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57486e+04 -2.29915e+03 -2.59119e+05 6.07677e+02 -1.44740e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57447e+04 -8.89956e+04 3.47378e+05 2.98377e+02 1.58061e+02 Constr. rmsd 3.09014e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11441999 vol min/aver 0.330! load imb.: force 12.2% pme mesh/force 1.099 Step Time 11442000 22884.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48472e+03 2.44491e+04 1.79480e+04 2.09674e+02 3.43102e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58228e+04 -2.88013e+03 -2.58449e+05 6.29068e+02 -1.44355e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48888e+04 -8.94663e+04 3.47468e+05 2.93797e+02 8.86550e+01 Constr. rmsd 2.80869e-06 DD step 11442999 vol min/aver 0.331 load imb.: force 13.0% pme mesh/force 1.112 Step Time 11443000 22886.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47450e+03 2.43662e+04 1.78362e+04 2.26781e+02 3.51065e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59340e+04 -1.72540e+03 -2.59772e+05 6.25543e+02 -1.44524e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50727e+04 -8.94512e+04 3.47429e+05 2.94781e+02 5.44996e+02 Constr. rmsd 3.05686e-06 DD step 11443999 vol min/aver 0.327 load imb.: force 10.9% pme mesh/force 1.102 Step Time 11444000 22888.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54907e+03 2.38693e+04 1.79035e+04 1.72305e+02 3.46216e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63438e+04 -2.49139e+03 -2.59805e+05 6.27206e+02 -1.45369e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43886e+04 -9.09808e+04 3.47404e+05 2.91119e+02 -4.56232e+02 Constr. rmsd 2.93093e-06 DD step 11444999 vol min/aver 0.321 load imb.: force 9.1% pme mesh/force 1.146 Step Time 11445000 22890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64789e+03 2.40275e+04 1.79598e+04 2.09118e+02 3.30850e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60237e+04 -2.82331e+03 -2.59068e+05 5.84357e+02 -1.45131e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55076e+04 -8.96230e+04 3.47575e+05 2.97109e+02 -3.39426e+02 Constr. rmsd 3.05137e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11445999 vol min/aver 0.326! load imb.: force 9.5% pme mesh/force 1.133 Step Time 11446000 22892.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51720e+03 2.43461e+04 1.77977e+04 1.69787e+02 3.43161e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62242e+04 -1.73452e+03 -2.59302e+05 6.27871e+02 -1.43922e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44761e+04 -8.94458e+04 3.47498e+05 2.91587e+02 -1.53936e+02 Constr. rmsd 2.93061e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11446999 vol min/aver 0.310! load imb.: force 16.7% pme mesh/force 1.028 Step Time 11447000 22894.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55574e+03 2.41996e+04 1.80185e+04 1.60655e+02 3.36934e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61189e+04 -2.65627e+03 -2.58873e+05 6.05942e+02 -1.44501e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56343e+04 -8.88663e+04 3.47631e+05 2.97787e+02 -1.47936e+02 Constr. rmsd 3.24840e-06 DD step 11447999 vol min/aver 0.318 load imb.: force 12.6% pme mesh/force 1.106 Step Time 11448000 22896.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52383e+03 2.41582e+04 1.78637e+04 2.03112e+02 3.67288e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63687e+04 -2.33291e+03 -2.59071e+05 6.07520e+02 -1.44006e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52733e+04 -8.87327e+04 3.47555e+05 2.95855e+02 2.05729e+02 Constr. rmsd 2.94845e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 11448999 vol min/aver 0.344! load imb.: force 13.6% pme mesh/force 1.105 Step Time 11449000 22898.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53511e+03 2.44969e+04 1.80549e+04 1.98619e+02 3.48507e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60700e+04 -1.81696e+03 -2.58798e+05 6.06558e+02 -1.43168e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52634e+04 -8.79046e+04 3.47683e+05 2.95802e+02 2.40103e+02 Constr. rmsd 3.00008e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11449999 vol min/aver 0.350! load imb.: force 9.1% pme mesh/force 1.112 Step Time 11450000 22900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57519e+03 2.44203e+04 1.80907e+04 1.76440e+02 3.40286e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60555e+04 -2.19311e+03 -2.59021e+05 6.57055e+02 -1.43836e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55782e+04 -8.82582e+04 3.47678e+05 2.97486e+02 -1.88027e+02 Constr. rmsd 2.97958e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 11450999 vol min/aver 0.323! load imb.: force 12.9% pme mesh/force 1.106 Step Time 11451000 22902.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52763e+03 2.44897e+04 1.80311e+04 1.73643e+02 3.51389e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60455e+04 -2.12175e+03 -2.58510e+05 6.09922e+02 -1.43240e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50255e+04 -8.82143e+04 3.47662e+05 2.94528e+02 -2.26238e+02 Constr. rmsd 3.00975e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11451999 vol min/aver 0.337! load imb.: force 9.4% pme mesh/force 1.099 Step Time 11452000 22904.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55566e+03 2.45443e+04 1.80991e+04 2.25929e+02 3.41457e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55964e+04 -2.32811e+03 -2.58097e+05 5.94153e+02 -1.43395e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.68269e+04 -8.65682e+04 3.47647e+05 3.04170e+02 -2.73555e+02 Constr. rmsd 3.08540e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11452999 vol min/aver 0.337! load imb.: force 15.6% pme mesh/force 1.076 Step Time 11453000 22906.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62968e+03 2.44390e+04 1.80824e+04 1.87690e+02 3.45264e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61050e+04 -2.66474e+03 -2.58145e+05 6.31952e+02 -1.43282e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58822e+04 -8.73997e+04 3.47744e+05 2.99113e+02 1.45244e+02 Constr. rmsd 3.11905e-06 DD step 11453999 vol min/aver 0.348 load imb.: force 10.2% pme mesh/force 1.100 Step Time 11454000 22908.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49576e+03 2.44702e+04 1.79745e+04 1.71451e+02 3.37670e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59020e+04 -2.43117e+03 -2.58494e+05 6.26603e+02 -1.43908e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50060e+04 -8.89019e+04 3.47807e+05 2.94424e+02 -1.60806e+02 Constr. rmsd 2.92795e-06 DD step 11454999 vol min/aver 0.354 load imb.: force 12.0% pme mesh/force 1.099 Step Time 11455000 22910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47301e+03 2.44558e+04 1.77546e+04 1.99039e+02 3.40217e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62155e+04 -1.33496e+03 -2.60312e+05 6.20562e+02 -1.44526e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44415e+04 -9.00846e+04 3.47969e+05 2.91402e+02 2.64242e+02 Constr. rmsd 2.90083e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11455999 vol min/aver 0.350! load imb.: force 8.4% pme mesh/force 1.089 Step Time 11456000 22912.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64108e+03 2.43225e+04 1.80338e+04 1.80748e+02 3.52753e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63599e+04 -2.23577e+03 -2.59276e+05 6.02323e+02 -1.43844e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51275e+04 -8.87164e+04 3.48038e+05 2.95074e+02 4.56614e+01 Constr. rmsd 3.05187e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11456999 vol min/aver 0.342! load imb.: force 15.5% pme mesh/force 1.080 Step Time 11457000 22914.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48726e+03 2.44291e+04 1.80508e+04 1.95114e+02 3.58269e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60670e+04 -2.49303e+03 -2.58864e+05 6.34745e+02 -1.43911e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57873e+04 -8.81234e+04 3.48030e+05 2.98606e+02 1.69936e+02 Constr. rmsd 2.92356e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 11457999 vol min/aver 0.358! load imb.: force 10.2% pme mesh/force 1.089 Step Time 11458000 22916.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45642e+03 2.43604e+04 1.80616e+04 1.56212e+02 3.42403e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61994e+04 -1.54070e+03 -2.59553e+05 6.48929e+02 -1.43787e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54824e+04 -8.83045e+04 3.47983e+05 2.96974e+02 4.78493e+01 Constr. rmsd 2.94546e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 11458999 vol min/aver 0.356! load imb.: force 12.5% pme mesh/force 1.104 Step Time 11459000 22918.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60353e+03 2.45515e+04 1.79568e+04 2.09783e+02 3.39842e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60701e+04 -2.51602e+03 -2.58620e+05 6.78025e+02 -1.43668e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57657e+04 -8.79020e+04 3.48018e+05 2.98490e+02 -4.34568e+02 Constr. rmsd 3.04712e-06 DD step 11459999 vol min/aver 0.335 load imb.: force 11.1% pme mesh/force 1.138 Step Time 11460000 22920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47345e+03 2.45599e+04 1.81074e+04 1.89785e+02 3.35849e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61926e+04 -2.25984e+03 -2.59187e+05 6.41673e+02 -1.43924e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55923e+04 -8.83312e+04 3.48177e+05 2.97562e+02 -5.22906e+02 Constr. rmsd 3.00448e-06 DD step 11460999 vol min/aver 0.348 load imb.: force 8.9% pme mesh/force 1.127 Step Time 11461000 22922.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57591e+03 2.42051e+04 1.77903e+04 1.92129e+02 3.48534e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61591e+04 -2.45886e+03 -2.58843e+05 6.83925e+02 -1.44210e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52186e+04 -8.89915e+04 3.48286e+05 2.95562e+02 -7.49136e+01 Constr. rmsd 3.07520e-06 DD step 11461999 vol min/aver 0.346 load imb.: force 13.1% pme mesh/force 1.054 Step Time 11462000 22924.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51961e+03 2.39287e+04 1.79520e+04 1.79469e+02 3.55156e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65440e+04 -2.17839e+03 -2.59231e+05 6.04539e+02 -1.44130e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60793e+04 -8.80506e+04 3.48371e+05 3.00169e+02 5.57506e+02 Constr. rmsd 3.19167e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11462999 vol min/aver 0.383! load imb.: force 9.7% pme mesh/force 1.097 Step Time 11463000 22926.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44704e+03 2.43718e+04 1.77803e+04 2.29764e+02 3.54551e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64435e+04 -2.26617e+03 -2.59606e+05 6.50833e+02 -1.44404e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59081e+04 -8.84958e+04 3.48561e+05 2.99252e+02 1.81198e+02 Constr. rmsd 3.07253e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11463999 vol min/aver 0.337! load imb.: force 8.8% pme mesh/force 1.094 Step Time 11464000 22928.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42649e+03 2.41170e+04 1.81262e+04 1.67898e+02 3.54054e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63040e+04 -2.54499e+03 -2.59097e+05 6.11317e+02 -1.44349e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57431e+04 -8.86055e+04 3.48445e+05 2.98369e+02 -1.49487e+01 Constr. rmsd 2.93338e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11464999 vol min/aver 0.350! load imb.: force 9.0% pme mesh/force 1.098 Step Time 11465000 22930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42741e+03 2.42072e+04 1.79214e+04 1.97256e+02 3.54002e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65149e+04 -2.10406e+03 -2.59608e+05 6.02206e+02 -1.44301e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60090e+04 -8.82924e+04 3.48288e+05 2.99792e+02 -4.03890e+02 Constr. rmsd 3.13107e-06 DD step 11465999 vol min/aver 0.360 load imb.: force 10.1% pme mesh/force 1.170 Step Time 11466000 22932.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52392e+03 2.43493e+04 1.79811e+04 2.07501e+02 3.37326e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60505e+04 -2.74631e+03 -2.58309e+05 6.05070e+02 -1.43965e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51286e+04 -8.88364e+04 3.48340e+05 2.95080e+02 1.43269e+02 Constr. rmsd 2.98807e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11466999 vol min/aver 0.354! load imb.: force 7.5% pme mesh/force 1.139 Step Time 11467000 22934.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51232e+03 2.40977e+04 1.79956e+04 2.03812e+02 3.53449e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60693e+04 -2.42180e+03 -2.58394e+05 6.28590e+02 -1.43774e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57429e+04 -8.80311e+04 3.48415e+05 2.98368e+02 1.98664e+01 Constr. rmsd 2.96717e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11467999 vol min/aver 0.361! load imb.: force 8.6% pme mesh/force 1.100 Step Time 11468000 22936.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51350e+03 2.39503e+04 1.79868e+04 1.94428e+02 3.50659e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61004e+04 -2.31273e+03 -2.58681e+05 5.89096e+02 -1.44153e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50506e+04 -8.91020e+04 3.48411e+05 2.94662e+02 -3.64725e+01 Constr. rmsd 2.97257e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11468999 vol min/aver 0.363! load imb.: force 8.6% pme mesh/force 1.137 Step Time 11469000 22938.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36772e+03 2.44847e+04 1.78254e+04 2.06167e+02 3.36727e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61043e+04 -2.08778e+03 -2.58615e+05 6.39461e+02 -1.43708e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54106e+04 -8.82972e+04 3.48352e+05 2.96589e+02 -1.67635e+01 Constr. rmsd 3.13773e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11469999 vol min/aver 0.348! load imb.: force 10.1% pme mesh/force 1.129 Step Time 11470000 22940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36623e+03 2.41212e+04 1.78956e+04 2.09938e+02 3.36621e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61436e+04 -1.47946e+03 -2.59484e+05 6.13537e+02 -1.44247e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52770e+04 -8.89704e+04 3.48470e+05 2.95874e+02 1.70001e+02 Constr. rmsd 3.19513e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11470999 vol min/aver 0.347! load imb.: force 9.7% pme mesh/force 1.096 Step Time 11471000 22942.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48357e+03 2.42345e+04 1.78696e+04 1.89886e+02 3.36238e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61276e+04 -3.07014e+03 -2.57850e+05 5.99268e+02 -1.44053e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54654e+04 -8.85877e+04 3.48452e+05 2.96883e+02 -3.66450e+02 Constr. rmsd 3.11795e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11471999 vol min/aver 0.342! load imb.: force 12.7% pme mesh/force 1.106 Step Time 11472000 22944.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48405e+03 2.46943e+04 1.80579e+04 1.50965e+02 3.48355e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59673e+04 -3.22706e+03 -2.57200e+05 6.15546e+02 -1.42973e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56049e+04 -8.73685e+04 3.48525e+05 2.97630e+02 -7.41118e+01 Constr. rmsd 2.99584e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11472999 vol min/aver 0.354! load imb.: force 9.6% pme mesh/force 1.136 Step Time 11473000 22946.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53861e+03 2.45427e+04 1.81139e+04 1.50377e+02 3.45181e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61614e+04 -2.25765e+03 -2.58608e+05 6.12035e+02 -1.43295e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59432e+04 -8.73518e+04 3.48584e+05 2.99440e+02 -2.82510e+02 Constr. rmsd 3.11363e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11473999 vol min/aver 0.347! load imb.: force 10.5% pme mesh/force 1.105 Step Time 11474000 22948.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42430e+03 2.44979e+04 1.79161e+04 1.58911e+02 3.43995e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61167e+04 -2.14323e+03 -2.58955e+05 6.31461e+02 -1.43912e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58331e+04 -8.80793e+04 3.48714e+05 2.98851e+02 4.33827e+02 Constr. rmsd 3.19593e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11474999 vol min/aver 0.360! load imb.: force 9.4% pme mesh/force 1.148 Step Time 11475000 22950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50412e+03 2.47499e+04 1.78600e+04 2.04351e+02 3.40312e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62782e+04 -2.36649e+03 -2.58109e+05 6.35701e+02 -1.42840e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55319e+04 -8.73081e+04 3.48661e+05 2.97238e+02 -3.95041e+02 Constr. rmsd 2.98616e-06 DD step 11475999 vol min/aver 0.352 load imb.: force 12.8% pme mesh/force 1.090 Step Time 11476000 22952.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57187e+03 2.46791e+04 1.78467e+04 1.87682e+02 3.47386e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60832e+04 -2.52799e+03 -2.57949e+05 6.27684e+02 -1.43007e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51143e+04 -8.78927e+04 3.48704e+05 2.95003e+02 3.34426e+00 Constr. rmsd 3.06391e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11476999 vol min/aver 0.332! load imb.: force 8.2% pme mesh/force 1.099 Step Time 11477000 22954.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41275e+03 2.45944e+04 1.78687e+04 1.80158e+02 3.47350e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59058e+04 -2.29616e+03 -2.58102e+05 6.47633e+02 -1.43315e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50625e+04 -8.82528e+04 3.48746e+05 2.94726e+02 -3.68599e+01 Constr. rmsd 2.98240e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 11477999 vol min/aver 0.346! load imb.: force 10.2% pme mesh/force 1.096 Step Time 11478000 22956.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54669e+03 2.46195e+04 1.79752e+04 1.77716e+02 3.44478e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61066e+04 -2.34089e+03 -2.59176e+05 6.36319e+02 -1.44010e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55067e+04 -8.85036e+04 3.48937e+05 2.97104e+02 -4.37838e+02 Constr. rmsd 3.03956e-06 DD step 11478999 vol min/aver 0.346 load imb.: force 9.1% pme mesh/force 1.123 Step Time 11479000 22958.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44105e+03 2.42110e+04 1.78762e+04 1.84581e+02 3.48161e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63914e+04 -2.85752e+03 -2.58997e+05 6.33128e+02 -1.44636e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56608e+04 -8.89752e+04 3.48916e+05 2.97928e+02 -7.90167e+01 Constr. rmsd 3.05449e-06 DD step 11479999 vol min/aver 0.351 load imb.: force 10.3% pme mesh/force 1.093 Step Time 11480000 22960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68604e+03 2.42577e+04 1.80316e+04 2.00562e+02 3.45468e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62170e+04 -2.97575e+03 -2.58103e+05 6.07910e+02 -1.43623e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55753e+04 -8.80480e+04 3.49006e+05 2.97471e+02 -1.02360e+02 Constr. rmsd 3.15931e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11480999 vol min/aver 0.340! load imb.: force 8.6% pme mesh/force 1.093 Step Time 11481000 22962.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52860e+03 2.43710e+04 1.79574e+04 1.87000e+02 3.46225e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61937e+04 -2.08443e+03 -2.59026e+05 6.48934e+02 -1.43761e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57212e+04 -8.80400e+04 3.48918e+05 2.98252e+02 5.35823e+02 Constr. rmsd 3.01683e-06 DD step 11481999 vol min/aver 0.345 load imb.: force 7.4% pme mesh/force 1.128 Step Time 11482000 22964.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50960e+03 2.45118e+04 1.79191e+04 1.80868e+02 3.52194e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61988e+04 -2.42884e+03 -2.58550e+05 6.07864e+02 -1.43529e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57537e+04 -8.77753e+04 3.48882e+05 2.98426e+02 -3.78400e+02 Constr. rmsd 2.98783e-06 DD step 11482999 vol min/aver 0.352 load imb.: force 8.8% pme mesh/force 1.127 Step Time 11483000 22966.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39244e+03 2.43375e+04 1.79241e+04 2.00763e+02 3.50635e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59855e+04 -1.75043e+03 -2.59488e+05 6.29597e+02 -1.44262e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56782e+04 -8.85835e+04 3.48952e+05 2.98022e+02 5.02613e+02 Constr. rmsd 2.95791e-06 DD step 11483999 vol min/aver 0.349 load imb.: force 10.5% pme mesh/force 1.063 Step Time 11484000 22968.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45969e+03 2.40621e+04 1.80172e+04 1.98945e+02 3.46392e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62093e+04 -1.48115e+03 -2.60304e+05 6.00865e+02 -1.44773e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49867e+04 -8.97860e+04 3.49126e+05 2.94321e+02 1.50727e+02 Constr. rmsd 3.01792e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11484999 vol min/aver 0.345! load imb.: force 11.0% pme mesh/force 1.095 Step Time 11485000 22970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55740e+03 2.44484e+04 1.80905e+04 2.03290e+02 3.47857e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62042e+04 -1.88485e+03 -2.59413e+05 5.84411e+02 -1.43731e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51206e+04 -8.86108e+04 3.49141e+05 2.95037e+02 -1.01277e+01 Constr. rmsd 2.84732e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 11485999 vol min/aver 0.348! load imb.: force 14.2% pme mesh/force 1.082 Step Time 11486000 22972.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34904e+03 2.45205e+04 1.78409e+04 2.14703e+02 3.40004e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63250e+04 -1.82331e+03 -2.59726e+05 6.49440e+02 -1.44249e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51028e+04 -8.91465e+04 3.49136e+05 2.94942e+02 1.53274e+02 Constr. rmsd 2.98102e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11486999 vol min/aver 0.322! load imb.: force 11.0% pme mesh/force 1.087 Step Time 11487000 22974.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54236e+03 2.37646e+04 1.81314e+04 1.46878e+02 3.43482e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61447e+04 -1.77211e+03 -2.59270e+05 5.85614e+02 -1.44292e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50981e+04 -8.91937e+04 3.49126e+05 2.94917e+02 2.04439e+02 Constr. rmsd 2.90046e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11487999 vol min/aver 0.306! load imb.: force 9.5% pme mesh/force 1.125 Step Time 11488000 22976.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59994e+03 2.38775e+04 1.81017e+04 2.05393e+02 3.33939e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63136e+04 -2.18712e+03 -2.59391e+05 6.18949e+02 -1.44522e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49808e+04 -8.95410e+04 3.49172e+05 2.94289e+02 -7.83053e+02 Constr. rmsd 3.04122e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 11488999 vol min/aver 0.318! load imb.: force 15.7% pme mesh/force 1.092 Step Time 11489000 22978.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43922e+03 2.45091e+04 1.80724e+04 1.95682e+02 3.41103e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60548e+04 -1.98428e+03 -2.59093e+05 5.98258e+02 -1.43797e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50817e+04 -8.87150e+04 3.49164e+05 2.94829e+02 -2.48045e+02 Constr. rmsd 2.88768e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11489999 vol min/aver 0.345! load imb.: force 11.4% pme mesh/force 1.076 Step Time 11490000 22980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43190e+03 2.42635e+04 1.79929e+04 1.48912e+02 3.55827e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62038e+04 -2.45848e+03 -2.58740e+05 6.09925e+02 -1.43990e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48715e+04 -8.91180e+04 3.49167e+05 2.93704e+02 -3.13937e+01 Constr. rmsd 2.89112e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11490999 vol min/aver 0.351! load imb.: force 9.8% pme mesh/force 1.131 Step Time 11491000 22982.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58941e+03 2.43269e+04 1.81198e+04 1.70378e+02 3.46322e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63426e+04 -2.55457e+03 -2.58538e+05 6.38660e+02 -1.43441e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50342e+04 -8.84072e+04 3.49318e+05 2.94575e+02 -4.15173e+02 Constr. rmsd 3.10851e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 11491999 vol min/aver 0.353! load imb.: force 10.2% pme mesh/force 1.105 Step Time 11492000 22984.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66618e+03 2.39637e+04 1.78784e+04 1.82885e+02 3.47736e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63861e+04 -2.52013e+03 -2.58624e+05 6.14117e+02 -1.43976e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50232e+04 -8.89523e+04 3.49283e+05 2.94516e+02 -3.50689e+02 Constr. rmsd 2.92993e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 11492999 vol min/aver 0.362! load imb.: force 8.9% pme mesh/force 1.118 Step Time 11493000 22986.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42376e+03 2.44438e+04 1.80398e+04 1.92668e+02 3.47030e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63483e+04 -2.87253e+03 -2.57945e+05 6.52179e+02 -1.43247e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49087e+04 -8.83382e+04 3.49253e+05 2.93903e+02 -1.03878e+02 Constr. rmsd 3.00459e-06 DD step 11493999 vol min/aver 0.345 load imb.: force 11.3% pme mesh/force 1.116 Step Time 11494000 22988.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43544e+03 2.46478e+04 1.80073e+04 2.11751e+02 3.48487e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63363e+04 -1.48476e+03 -2.60238e+05 6.43622e+02 -1.43956e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48451e+04 -8.91109e+04 3.49472e+05 2.93562e+02 3.21315e+02 Constr. rmsd 2.90268e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11494999 vol min/aver 0.347! load imb.: force 9.9% pme mesh/force 1.071 Step Time 11495000 22990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61350e+03 2.39572e+04 1.79363e+04 1.58119e+02 3.43592e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59963e+04 -2.80621e+03 -2.58295e+05 5.86490e+02 -1.44417e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51636e+04 -8.92537e+04 3.49548e+05 2.95267e+02 -3.99421e+01 Constr. rmsd 3.12231e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11495999 vol min/aver 0.358! load imb.: force 9.0% pme mesh/force 1.151 Step Time 11496000 22992.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54877e+03 2.44526e+04 1.78487e+04 1.82606e+02 3.38080e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62206e+04 -2.36737e+03 -2.59050e+05 6.60800e+02 -1.44122e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52882e+04 -8.88338e+04 3.49559e+05 2.95934e+02 -2.87281e+02 Constr. rmsd 2.82646e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11496999 vol min/aver 0.360! load imb.: force 11.0% pme mesh/force 1.122 Step Time 11497000 22994.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47769e+03 2.41570e+04 1.77598e+04 1.90084e+02 3.40757e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61517e+04 -2.75790e+03 -2.58359e+05 6.31227e+02 -1.44341e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50359e+04 -8.93055e+04 3.49558e+05 2.94584e+02 -2.00843e+00 Constr. rmsd 3.06999e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11497999 vol min/aver 0.349! load imb.: force 12.3% pme mesh/force 1.065 Step Time 11498000 22996.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58310e+03 2.44940e+04 1.79132e+04 1.56901e+02 3.43078e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61868e+04 -2.71423e+03 -2.57968e+05 6.23199e+02 -1.43294e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51952e+04 -8.80988e+04 3.49600e+05 2.95437e+02 2.10005e+02 Constr. rmsd 2.93639e-06 DD step 11498999 vol min/aver 0.344 load imb.: force 10.6% pme mesh/force 1.084 Step Time 11499000 22998.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38344e+03 2.44153e+04 1.79899e+04 1.64881e+02 3.47744e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61638e+04 -2.57584e+03 -2.58734e+05 6.14844e+02 -1.44100e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52820e+04 -8.88182e+04 3.49544e+05 2.95901e+02 -6.36198e+02 Constr. rmsd 3.02353e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11499999 vol min/aver 0.348! load imb.: force 8.8% pme mesh/force 1.120 Step Time 11500000 23000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58111e+03 2.43348e+04 1.78042e+04 1.95326e+02 3.54429e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62655e+04 -2.31838e+03 -2.59345e+05 5.90645e+02 -1.44348e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46743e+04 -8.96736e+04 3.49629e+05 2.92648e+02 1.17574e+02 Constr. rmsd 2.87130e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11500999 vol min/aver 0.355! load imb.: force 11.2% pme mesh/force 1.093 Step Time 11501000 23002.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42401e+03 2.39497e+04 1.80247e+04 1.94142e+02 3.44978e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64005e+04 -2.50227e+03 -2.58395e+05 6.15593e+02 -1.43839e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45643e+04 -8.92743e+04 3.49668e+05 2.92059e+02 -1.26156e+02 Constr. rmsd 3.03225e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11501999 vol min/aver 0.344! load imb.: force 10.0% pme mesh/force 1.085 Step Time 11502000 23004.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49325e+03 2.38863e+04 1.79254e+04 1.99283e+02 3.39974e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61004e+04 -2.38640e+03 -2.58572e+05 6.12933e+02 -1.44341e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50880e+04 -8.92528e+04 3.49805e+05 2.94862e+02 -2.42744e+02 Constr. rmsd 2.99102e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11502999 vol min/aver 0.366! load imb.: force 9.2% pme mesh/force 1.117 Step Time 11503000 23006.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52412e+03 2.42838e+04 1.80698e+04 1.89409e+02 3.53309e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62640e+04 -2.91439e+03 -2.58963e+05 6.07759e+02 -1.44406e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59171e+04 -8.84885e+04 3.50040e+05 2.99300e+02 -1.62895e+01 Constr. rmsd 3.07866e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11503999 vol min/aver 0.345! load imb.: force 9.3% pme mesh/force 1.121 Step Time 11504000 23008.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39422e+03 2.44905e+04 1.79311e+04 2.00120e+02 3.42887e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61861e+04 -2.68073e+03 -2.58875e+05 6.10595e+02 -1.44315e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54058e+04 -8.89088e+04 3.49909e+05 2.96564e+02 2.18792e+02 Constr. rmsd 2.96042e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11504999 vol min/aver 0.356! load imb.: force 14.9% pme mesh/force 1.111 Step Time 11505000 23010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49278e+03 2.39284e+04 1.79908e+04 1.81035e+02 3.47110e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64235e+04 -2.16267e+03 -2.60125e+05 6.28703e+02 -1.45171e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54802e+04 -8.96912e+04 3.49947e+05 2.96962e+02 1.10944e+02 Constr. rmsd 2.95025e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11505999 vol min/aver 0.376! load imb.: force 10.0% pme mesh/force 1.111 Step Time 11506000 23012.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45177e+03 2.42809e+04 1.79934e+04 1.76092e+02 3.38190e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63537e+04 -2.58679e+03 -2.59753e+05 6.34365e+02 -1.45068e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52888e+04 -8.97789e+04 3.50085e+05 2.95938e+02 -1.69622e+02 Constr. rmsd 2.95348e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11506999 vol min/aver 0.360! load imb.: force 12.8% pme mesh/force 1.094 Step Time 11507000 23014.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65063e+03 2.38809e+04 1.76552e+04 1.69923e+02 3.34425e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63374e+04 -2.08147e+03 -2.60182e+05 6.06976e+02 -1.45618e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50437e+04 -9.05745e+04 3.50134e+05 2.94625e+02 -1.84875e+02 Constr. rmsd 2.93821e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11507999 vol min/aver 0.347! load imb.: force 9.4% pme mesh/force 1.094 Step Time 11508000 23016.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42786e+03 2.42126e+04 1.80014e+04 1.98119e+02 3.45421e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62955e+04 -2.92114e+03 -2.59448e+05 6.34104e+02 -1.45146e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52050e+04 -8.99407e+04 3.50183e+05 2.95489e+02 -2.42546e+02 Constr. rmsd 3.05976e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11508999 vol min/aver 0.341! load imb.: force 8.3% pme mesh/force 1.100 Step Time 11509000 23018.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54137e+03 2.39597e+04 1.79858e+04 2.02203e+02 3.52472e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63469e+04 -2.04034e+03 -2.60167e+05 6.31868e+02 -1.45014e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44756e+04 -9.05389e+04 3.50194e+05 2.91585e+02 -4.48906e+01 Constr. rmsd 3.00118e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 11509999 vol min/aver 0.354! load imb.: force 6.8% pme mesh/force 1.134 Step Time 11510000 23020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36512e+03 2.45660e+04 1.80526e+04 1.88488e+02 3.43378e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60772e+04 -1.79341e+03 -2.60149e+05 6.33457e+02 -1.44626e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49136e+04 -8.97121e+04 3.50217e+05 2.93929e+02 1.22672e+02 Constr. rmsd 3.08412e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11510999 vol min/aver 0.355! load imb.: force 10.8% pme mesh/force 1.123 Step Time 11511000 23022.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51632e+03 2.41200e+04 1.80741e+04 1.87445e+02 3.55797e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62987e+04 -3.03507e+03 -2.59366e+05 6.09375e+02 -1.45037e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53561e+04 -8.96806e+04 3.50379e+05 2.96298e+02 2.78217e+02 Constr. rmsd 2.99952e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 11511999 vol min/aver 0.342! load imb.: force 11.7% pme mesh/force 1.115 Step Time 11512000 23024.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42169e+03 2.46088e+04 1.79782e+04 1.98585e+02 3.52635e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63738e+04 -2.25502e+03 -2.59439e+05 6.31554e+02 -1.43955e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52269e+04 -8.87282e+04 3.50294e+05 2.95606e+02 6.21950e+01 Constr. rmsd 2.95164e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 11512999 vol min/aver 0.360! load imb.: force 10.2% pme mesh/force 1.107 Step Time 11513000 23026.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61183e+03 2.44334e+04 1.80355e+04 1.43292e+02 3.55448e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62692e+04 -2.09568e+03 -2.59828e+05 5.77163e+02 -1.44298e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49696e+04 -8.93288e+04 3.50439e+05 2.94229e+02 2.57255e+02 Constr. rmsd 2.95553e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 11513999 vol min/aver 0.364! load imb.: force 9.1% pme mesh/force 1.086 Step Time 11514000 23028.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42211e+03 2.38073e+04 1.80892e+04 1.84819e+02 3.54251e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61544e+04 -2.21560e+03 -2.59781e+05 6.40159e+02 -1.45156e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56441e+04 -8.95119e+04 3.50292e+05 2.97839e+02 -1.94439e+02 Constr. rmsd 2.91504e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11514999 vol min/aver 0.351! load imb.: force 8.9% pme mesh/force 1.109 Step Time 11515000 23030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46098e+03 2.40843e+04 1.79103e+04 1.90032e+02 3.41592e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62495e+04 -2.86906e+03 -2.59186e+05 5.72787e+02 -1.45171e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52355e+04 -8.99353e+04 3.50590e+05 2.95652e+02 -1.99567e+02 Constr. rmsd 3.02448e-06 DD step 11515999 vol min/aver 0.355 load imb.: force 13.0% pme mesh/force 1.099 Step Time 11516000 23032.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65459e+03 2.45455e+04 1.79428e+04 1.77229e+02 3.37946e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61985e+04 -1.94636e+03 -2.59541e+05 5.95808e+02 -1.43994e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56796e+04 -8.83140e+04 3.50593e+05 2.98029e+02 4.24414e+02 Constr. rmsd 2.95616e-06 DD step 11516999 vol min/aver 0.350 load imb.: force 11.6% pme mesh/force 1.069 Step Time 11517000 23034.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42715e+03 2.41612e+04 1.79159e+04 2.12763e+02 3.42235e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61469e+04 -3.02301e+03 -2.59023e+05 6.05769e+02 -1.45154e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46392e+04 -9.05148e+04 3.50672e+05 2.92460e+02 -6.82984e+01 Constr. rmsd 3.08270e-06 DD step 11517999 vol min/aver 0.354 load imb.: force 7.9% pme mesh/force 1.114 Step Time 11518000 23036.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46264e+03 2.38987e+04 1.80597e+04 1.99701e+02 3.35735e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61647e+04 -2.77063e+03 -2.58953e+05 5.59459e+02 -1.45021e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47548e+04 -9.02660e+04 3.50400e+05 2.93079e+02 -3.86582e+02 Constr. rmsd 3.01139e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11518999 vol min/aver 0.358! load imb.: force 8.2% pme mesh/force 1.107 Step Time 11519000 23038.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.76015e+03 2.41744e+04 1.79383e+04 1.53599e+02 3.40186e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62090e+04 -1.99729e+03 -2.59543e+05 6.29859e+02 -1.44273e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46720e+04 -8.96013e+04 3.50495e+05 2.92636e+02 -2.47907e+02 Constr. rmsd 2.97774e-06 DD step 11519999 vol min/aver 0.350 load imb.: force 10.2% pme mesh/force 1.108 Step Time 11520000 23040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37240e+03 2.43203e+04 1.79442e+04 1.46424e+02 3.55180e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62250e+04 -2.76581e+03 -2.59274e+05 6.42648e+02 -1.44837e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49607e+04 -8.98765e+04 3.50555e+05 2.94181e+02 1.09611e+02 Constr. rmsd 2.95153e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11520999 vol min/aver 0.343! load imb.: force 9.5% pme mesh/force 1.115 Step Time 11521000 23042.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63504e+03 2.39464e+04 1.77711e+04 1.87574e+02 3.54186e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64080e+04 -2.78754e+03 -2.59187e+05 5.93085e+02 -1.44891e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53415e+04 -8.95499e+04 3.50504e+05 2.96219e+02 1.10022e+02 Constr. rmsd 2.88115e-06 DD step 11521999 vol min/aver 0.352 load imb.: force 7.9% pme mesh/force 1.066 Step Time 11522000 23044.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39832e+03 2.40656e+04 1.78449e+04 1.66085e+02 3.46053e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64185e+04 -2.04348e+03 -2.59981e+05 5.96171e+02 -1.45074e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50929e+04 -8.99811e+04 3.50714e+05 2.94889e+02 1.62134e+02 Constr. rmsd 2.99134e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 11522999 vol min/aver 0.344! load imb.: force 10.1% pme mesh/force 1.097 Step Time 11523000 23046.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47716e+03 2.42228e+04 1.77161e+04 1.39043e+02 3.33171e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64093e+04 -2.21347e+03 -2.59562e+05 6.53988e+02 -1.44826e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54256e+04 -8.94002e+04 3.50637e+05 2.96670e+02 -4.85175e+01 Constr. rmsd 3.02691e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 11523999 vol min/aver 0.358! load imb.: force 8.8% pme mesh/force 1.072 Step Time 11524000 23048.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43304e+03 2.38119e+04 1.79470e+04 1.82840e+02 3.61265e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64199e+04 -2.50815e+03 -2.59330e+05 6.29680e+02 -1.44801e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51769e+04 -8.96243e+04 3.50751e+05 2.95339e+02 3.78174e+02 Constr. rmsd 2.93884e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 11524999 vol min/aver 0.358! load imb.: force 9.6% pme mesh/force 1.087 Step Time 11525000 23050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54370e+03 2.44364e+04 1.77225e+04 1.85118e+02 3.55089e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64177e+04 -2.46965e+03 -2.59400e+05 6.27142e+02 -1.44387e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50520e+04 -8.93346e+04 3.50878e+05 2.94670e+02 -6.64106e+01 Constr. rmsd 2.97525e-06 DD step 11525999 vol min/aver 0.354 load imb.: force 8.2% pme mesh/force 1.100 Step Time 11526000 23052.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54614e+03 2.44417e+04 1.79476e+04 1.98155e+02 3.43162e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62202e+04 -2.14952e+03 -2.59734e+05 6.44560e+02 -1.44454e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54600e+04 -8.89935e+04 3.50952e+05 2.96854e+02 -8.91278e+01 Constr. rmsd 3.04435e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11526999 vol min/aver 0.357! load imb.: force 11.2% pme mesh/force 1.052 Step Time 11527000 23054.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56097e+03 2.40978e+04 1.78903e+04 1.71775e+02 3.45782e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62211e+04 -2.47887e+03 -2.60410e+05 6.01827e+02 -1.45888e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53049e+04 -9.05827e+04 3.50910e+05 2.96024e+02 -1.58231e+02 Constr. rmsd 3.08477e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11527999 vol min/aver 0.357! load imb.: force 12.2% pme mesh/force 1.105 Step Time 11528000 23056.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48744e+03 2.39113e+04 1.78178e+04 2.36587e+02 3.40783e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64952e+04 -2.55800e+03 -2.59783e+05 5.95354e+02 -1.45390e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50884e+04 -9.03013e+04 3.51014e+05 2.94865e+02 -1.96565e+02 Constr. rmsd 2.95680e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 11528999 vol min/aver 0.358! load imb.: force 8.6% pme mesh/force 1.094 Step Time 11529000 23058.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57637e+03 2.43497e+04 1.78698e+04 1.98550e+02 3.40664e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62091e+04 -2.20575e+03 -2.60132e+05 5.66800e+02 -1.45161e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54395e+04 -8.97211e+04 3.50982e+05 2.96744e+02 2.52466e+01 Constr. rmsd 2.93656e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 11529999 vol min/aver 0.350! load imb.: force 10.0% pme mesh/force 1.102 Step Time 11530000 23060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49471e+03 2.41906e+04 1.77402e+04 1.34095e+02 3.50895e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64769e+04 -2.82249e+03 -2.59332e+05 5.87836e+02 -1.45021e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49540e+04 -9.00669e+04 3.51089e+05 2.94145e+02 2.26657e+02 Constr. rmsd 3.02465e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11530999 vol min/aver 0.345! load imb.: force 10.0% pme mesh/force 1.087 Step Time 11531000 23062.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50623e+03 2.38674e+04 1.79424e+04 1.58142e+02 3.54126e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64219e+04 -1.91864e+03 -2.59952e+05 6.01849e+02 -1.44831e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51052e+04 -8.97260e+04 3.51160e+05 2.94955e+02 5.03801e+02 Constr. rmsd 3.09440e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11531999 vol min/aver 0.348! load imb.: force 11.4% pme mesh/force 1.051 Step Time 11532000 23064.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62603e+03 2.41441e+04 1.79932e+04 2.05213e+02 3.44651e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63670e+04 -2.48297e+03 -2.59855e+05 6.38232e+02 -1.44917e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51444e+04 -8.97728e+04 3.51205e+05 2.95165e+02 2.15889e+02 Constr. rmsd 3.02192e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11532999 vol min/aver 0.348! load imb.: force 11.4% pme mesh/force 1.058 Step Time 11533000 23066.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55449e+03 2.41194e+04 1.79646e+04 2.14742e+02 3.36439e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61032e+04 -2.42588e+03 -2.58920e+05 5.86987e+02 -1.44438e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44876e+04 -8.99501e+04 3.51176e+05 2.91649e+02 -6.46660e+02 Constr. rmsd 3.00229e-06 DD step 11533999 vol min/aver 0.355 load imb.: force 8.9% pme mesh/force 1.094 Step Time 11534000 23068.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44056e+03 2.39804e+04 1.78504e+04 2.07859e+02 3.46282e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63401e+04 -2.46502e+03 -2.59049e+05 6.40757e+02 -1.44591e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49358e+04 -8.96554e+04 3.51120e+05 2.94048e+02 -2.38922e+02 Constr. rmsd 3.13432e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11534999 vol min/aver 0.357! load imb.: force 9.5% pme mesh/force 1.092 Step Time 11535000 23070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39695e+03 2.41325e+04 1.79384e+04 1.92524e+02 3.48012e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64580e+04 -2.48523e+03 -2.59389e+05 6.42705e+02 -1.44633e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54854e+04 -8.91476e+04 3.51128e+05 2.96990e+02 -2.45677e+01 Constr. rmsd 3.05511e-06 DD step 11535999 vol min/aver 0.334 load imb.: force 9.6% pme mesh/force 1.103 Step Time 11536000 23072.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43285e+03 2.49326e+04 1.79501e+04 1.99300e+02 3.50080e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61728e+04 -2.76417e+03 -2.58676e+05 6.32665e+02 -1.43619e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53854e+04 -8.82339e+04 3.51182e+05 2.96455e+02 2.48082e+02 Constr. rmsd 2.91925e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 11536999 vol min/aver 0.345! load imb.: force 19.1% pme mesh/force 1.053 Step Time 11537000 23074.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41278e+03 2.46359e+04 1.80089e+04 1.60506e+02 3.43062e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63260e+04 -2.18897e+03 -2.58949e+05 6.27416e+02 -1.43536e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54019e+04 -8.81337e+04 3.51140e+05 2.96543e+02 1.99444e+02 Constr. rmsd 2.96777e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11537999 vol min/aver 0.329! load imb.: force 9.1% pme mesh/force 1.106 Step Time 11538000 23076.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52206e+03 2.44786e+04 1.79432e+04 1.80393e+02 3.46898e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62395e+04 -2.81216e+03 -2.58758e+05 5.79482e+02 -1.44158e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57286e+04 -8.84295e+04 3.51276e+05 2.98292e+02 -1.82666e+01 Constr. rmsd 3.01200e-06 DD step 11538999 vol min/aver 0.336 load imb.: force 10.8% pme mesh/force 1.073 Step Time 11539000 23078.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71699e+03 2.44475e+04 1.78215e+04 1.88831e+02 3.40060e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63149e+04 -2.68586e+03 -2.58542e+05 5.93535e+02 -1.43744e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53138e+04 -8.84301e+04 3.51164e+05 2.96071e+02 -2.36229e+02 Constr. rmsd 2.89693e-06 DD step 11539999 vol min/aver 0.367 load imb.: force 7.7% pme mesh/force 1.160 Step Time 11540000 23080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61941e+03 2.41460e+04 1.79900e+04 1.74344e+02 3.45674e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64339e+04 -2.60165e+03 -2.58648e+05 6.38179e+02 -1.43791e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54098e+04 -8.83816e+04 3.51236e+05 2.96585e+02 -2.71372e+02 Constr. rmsd 3.06699e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11540999 vol min/aver 0.347! load imb.: force 9.2% pme mesh/force 1.125 Step Time 11541000 23082.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54447e+03 2.44927e+04 1.80444e+04 2.01830e+02 3.34223e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61765e+04 -2.21823e+03 -2.59567e+05 6.05774e+02 -1.44377e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54731e+04 -8.89038e+04 3.51337e+05 2.96924e+02 -2.12500e+02 Constr. rmsd 2.99378e-06 DD step 11541999 vol min/aver 0.357 load imb.: force 10.4% pme mesh/force 1.118 Step Time 11542000 23084.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38685e+03 2.46880e+04 1.80621e+04 1.67184e+02 3.45027e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61480e+04 -2.34985e+03 -2.59282e+05 6.24897e+02 -1.44105e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56648e+04 -8.84402e+04 3.51466e+05 2.97950e+02 5.89196e+02 Constr. rmsd 3.10137e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11542999 vol min/aver 0.342! load imb.: force 8.9% pme mesh/force 1.109 Step Time 11543000 23086.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44435e+03 2.43440e+04 1.79193e+04 2.00863e+02 3.55851e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62525e+04 -1.80402e+03 -2.59388e+05 6.09698e+02 -1.43863e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55619e+04 -8.83012e+04 3.51522e+05 2.97399e+02 1.94052e+02 Constr. rmsd 3.03097e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11543999 vol min/aver 0.331! load imb.: force 11.1% pme mesh/force 1.093 Step Time 11544000 23088.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31883e+03 2.41545e+04 1.80052e+04 2.00650e+02 3.46678e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61735e+04 -2.53506e+03 -2.58962e+05 6.11146e+02 -1.44566e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48847e+04 -8.96814e+04 3.51551e+05 2.93774e+02 2.09151e+02 Constr. rmsd 2.93801e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11544999 vol min/aver 0.340! load imb.: force 12.2% pme mesh/force 1.090 Step Time 11545000 23090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32597e+03 2.44419e+04 1.79678e+04 1.82793e+02 3.44290e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63660e+04 -1.95773e+03 -2.59590e+05 5.97045e+02 -1.44224e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50031e+04 -8.92205e+04 3.51548e+05 2.94408e+02 -9.94304e+01 Constr. rmsd 2.94447e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11545999 vol min/aver 0.343! load imb.: force 11.1% pme mesh/force 1.096 Step Time 11546000 23092.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55278e+03 2.46126e+04 1.79982e+04 1.91984e+02 3.46367e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65208e+04 -2.49484e+03 -2.59859e+05 6.24227e+02 -1.44390e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57248e+04 -8.86647e+04 3.51706e+05 2.98271e+02 1.33655e+02 Constr. rmsd 2.96454e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11546999 vol min/aver 0.326! load imb.: force 14.1% pme mesh/force 1.065 Step Time 11547000 23094.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61135e+03 2.42924e+04 1.79267e+04 1.74035e+02 3.45410e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64933e+04 -2.36512e+03 -2.59272e+05 6.07966e+02 -1.44077e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49872e+04 -8.90898e+04 3.51584e+05 2.94323e+02 -8.77184e+00 Constr. rmsd 3.02072e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11547999 vol min/aver 0.321! load imb.: force 11.6% pme mesh/force 1.094 Step Time 11548000 23096.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41137e+03 2.43114e+04 1.80210e+04 1.79079e+02 3.37693e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64114e+04 -2.47487e+03 -2.59582e+05 6.10279e+02 -1.44735e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51827e+04 -8.95526e+04 3.51601e+05 2.95370e+02 5.50526e+01 Constr. rmsd 2.98556e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11548999 vol min/aver 0.337! load imb.: force 8.5% pme mesh/force 1.181 Step Time 11549000 23098.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.20408e+03 2.41607e+04 1.80247e+04 1.60083e+02 3.50096e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66091e+04 -2.54831e+03 -2.60074e+05 6.35747e+02 -1.45327e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53816e+04 -8.99454e+04 3.51546e+05 2.96434e+02 3.21497e+02 Constr. rmsd 2.97583e-06 DD step 11549999 vol min/aver 0.331 load imb.: force 8.4% pme mesh/force 1.095 Step Time 11550000 23100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43408e+03 2.42091e+04 1.79687e+04 1.94269e+02 3.52679e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65210e+04 -2.46699e+03 -2.59311e+05 6.55674e+02 -1.44268e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60386e+04 -8.82296e+04 3.51594e+05 2.99951e+02 2.65615e+02 Constr. rmsd 2.95403e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11550999 vol min/aver 0.329! load imb.: force 12.4% pme mesh/force 1.134 Step Time 11551000 23102.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39342e+03 2.47811e+04 1.78442e+04 1.55999e+02 3.40578e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64690e+04 -2.45744e+03 -2.59107e+05 6.75950e+02 -1.43839e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58472e+04 -8.79921e+04 3.51713e+05 2.98927e+02 -2.31482e+02 Constr. rmsd 3.03297e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11551999 vol min/aver 0.333! load imb.: force 12.0% pme mesh/force 1.101 Step Time 11552000 23104.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61341e+03 2.46457e+04 1.78798e+04 1.99975e+02 3.47459e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65351e+04 -2.27251e+03 -2.58934e+05 5.93896e+02 -1.43264e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56069e+04 -8.76570e+04 3.51706e+05 2.97640e+02 6.36876e+02 Constr. rmsd 2.99843e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 11552999 vol min/aver 0.337! load imb.: force 10.7% pme mesh/force 1.097 Step Time 11553000 23106.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52073e+03 2.42521e+04 1.78591e+04 1.83188e+02 3.44787e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63795e+04 -2.41299e+03 -2.58567e+05 5.78579e+02 -1.43759e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50136e+04 -8.87450e+04 3.51577e+05 2.94464e+02 2.19676e+02 Constr. rmsd 3.04476e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11553999 vol min/aver 0.348! load imb.: force 9.7% pme mesh/force 1.092 Step Time 11554000 23108.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44676e+03 2.41946e+04 1.78837e+04 2.03959e+02 3.43655e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64987e+04 -2.37431e+03 -2.59137e+05 6.29940e+02 -1.44217e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51742e+04 -8.90427e+04 3.51625e+05 2.95324e+02 5.32874e+01 Constr. rmsd 3.05973e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11554999 vol min/aver 0.353! load imb.: force 8.7% pme mesh/force 1.135 Step Time 11555000 23110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50063e+03 2.40355e+04 1.79846e+04 2.43069e+02 3.46127e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64437e+04 -2.61425e+03 -2.59043e+05 6.02439e+02 -1.44386e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51487e+04 -8.92372e+04 3.51966e+05 2.95188e+02 4.01470e+02 Constr. rmsd 2.99914e-06 DD step 11555999 vol min/aver 0.355 load imb.: force 10.0% pme mesh/force 1.089 Step Time 11556000 23112.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51081e+03 2.44272e+04 1.80183e+04 1.87004e+02 3.51152e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63178e+04 -2.32435e+03 -2.58996e+05 6.70375e+02 -1.43677e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53364e+04 -8.83409e+04 3.51999e+05 2.96192e+02 5.79376e+02 Constr. rmsd 3.03386e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11556999 vol min/aver 0.346! load imb.: force 8.3% pme mesh/force 1.122 Step Time 11557000 23114.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43424e+03 2.42096e+04 1.80624e+04 1.63681e+02 3.53865e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65108e+04 -1.94765e+03 -2.60371e+05 6.13729e+02 -1.44786e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55475e+04 -8.92385e+04 3.52163e+05 2.97322e+02 4.85540e+02 Constr. rmsd 2.96890e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 11557999 vol min/aver 0.336! load imb.: force 10.5% pme mesh/force 1.086 Step Time 11558000 23116.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39520e+03 2.43776e+04 1.78871e+04 1.83138e+02 3.42559e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64099e+04 -1.80229e+03 -2.59908e+05 6.08031e+02 -1.44424e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51618e+04 -8.92620e+04 3.52104e+05 2.95258e+02 2.71513e+02 Constr. rmsd 3.12054e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11558999 vol min/aver 0.341! load imb.: force 10.8% pme mesh/force 1.095 Step Time 11559000 23118.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56893e+03 2.44363e+04 1.80365e+04 1.55241e+02 3.39962e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63608e+04 -1.94489e+03 -2.60417e+05 6.47001e+02 -1.44758e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60938e+04 -8.86637e+04 3.52146e+05 3.00246e+02 2.93797e+02 Constr. rmsd 2.97041e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11559999 vol min/aver 0.319! load imb.: force 8.0% pme mesh/force 1.125 Step Time 11560000 23120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22412e+03 2.39992e+04 1.77599e+04 1.58354e+02 3.26628e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65341e+04 -2.21808e+03 -2.59789e+05 6.33944e+02 -1.45431e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53223e+04 -9.01091e+04 3.52123e+05 2.96117e+02 5.12965e+02 Constr. rmsd 3.07722e-06 DD step 11560999 vol min/aver 0.329 load imb.: force 9.1% pme mesh/force 1.122 Step Time 11561000 23122.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52954e+03 2.38613e+04 1.78487e+04 1.70826e+02 3.43800e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65613e+04 -1.83669e+03 -2.60117e+05 6.18982e+02 -1.44925e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50519e+04 -8.98736e+04 3.52093e+05 2.94669e+02 3.21862e+02 Constr. rmsd 2.94467e-06 DD step 11561999 vol min/aver 0.328 load imb.: force 8.7% pme mesh/force 1.125 Step Time 11562000 23124.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41877e+03 2.43480e+04 1.79346e+04 1.83675e+02 3.39676e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66541e+04 -1.61864e+03 -2.60277e+05 6.13826e+02 -1.44346e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51702e+04 -8.91757e+04 3.52101e+05 2.95303e+02 -1.43898e+02 Constr. rmsd 2.87019e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11562999 vol min/aver 0.288! load imb.: force 10.5% pme mesh/force 1.089 Step Time 11563000 23126.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48375e+03 2.46049e+04 1.80420e+04 1.71714e+02 3.43272e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63688e+04 -2.37509e+03 -2.58745e+05 6.14924e+02 -1.43401e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56135e+04 -8.77875e+04 3.52113e+05 2.97676e+02 -1.74492e+02 Constr. rmsd 2.97304e-06 DD step 11563999 vol min/aver 0.284 load imb.: force 8.2% pme mesh/force 1.105 Step Time 11564000 23128.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51081e+03 2.45827e+04 1.80955e+04 2.15324e+02 3.52407e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63146e+04 -2.10261e+03 -2.59803e+05 6.11466e+02 -1.44051e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52884e+04 -8.87627e+04 3.52101e+05 2.95935e+02 -9.04561e+01 Constr. rmsd 2.98220e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11564999 vol min/aver 0.304! load imb.: force 8.9% pme mesh/force 1.097 Step Time 11565000 23130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49759e+03 2.43299e+04 1.78675e+04 1.50357e+02 3.49884e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65784e+04 -1.89079e+03 -2.59125e+05 6.36533e+02 -1.43457e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56973e+04 -8.77594e+04 3.52135e+05 2.98124e+02 5.18963e+02 Constr. rmsd 2.95431e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11565999 vol min/aver 0.299! load imb.: force 10.8% pme mesh/force 1.116 Step Time 11566000 23132.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38769e+03 2.42936e+04 1.80714e+04 1.93831e+02 3.45737e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66695e+04 -2.04047e+03 -2.60004e+05 6.35223e+02 -1.44336e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53605e+04 -8.89755e+04 3.52243e+05 2.96321e+02 1.52956e+02 Constr. rmsd 2.95483e-06 DD step 11566999 vol min/aver 0.309 load imb.: force 12.4% pme mesh/force 1.106 Step Time 11567000 23134.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46122e+03 2.42031e+04 1.79654e+04 1.94889e+02 3.40118e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63773e+04 -2.38315e+03 -2.59546e+05 5.97005e+02 -1.44729e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55175e+04 -8.92115e+04 3.52173e+05 2.97162e+02 -4.52962e+01 Constr. rmsd 3.18890e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11567999 vol min/aver 0.348! load imb.: force 10.8% pme mesh/force 1.120 Step Time 11568000 23136.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59081e+03 2.47968e+04 1.78713e+04 1.99140e+02 3.42610e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62932e+04 -2.39740e+03 -2.58556e+05 6.37039e+02 -1.43139e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60401e+04 -8.70987e+04 3.52195e+05 2.99959e+02 9.34170e+01 Constr. rmsd 3.10626e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 11568999 vol min/aver 0.338! load imb.: force 10.1% pme mesh/force 1.111 Step Time 11569000 23138.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47051e+03 2.43041e+04 1.79623e+04 1.93711e+02 3.52693e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63402e+04 -2.06166e+03 -2.59100e+05 6.18165e+02 -1.43746e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55485e+04 -8.81975e+04 3.52193e+05 2.97327e+02 -6.70037e+01 Constr. rmsd 3.05181e-06 DD step 11569999 vol min/aver 0.342 load imb.: force 10.8% pme mesh/force 1.130 Step Time 11570000 23140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43538e+03 2.42693e+04 1.79515e+04 1.54556e+02 3.43465e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62888e+04 -2.19684e+03 -2.59451e+05 6.12731e+02 -1.44501e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53585e+04 -8.91428e+04 3.52190e+05 2.96311e+02 3.59101e+01 Constr. rmsd 3.07430e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11570999 vol min/aver 0.335! load imb.: force 11.2% pme mesh/force 1.148 Step Time 11571000 23142.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38479e+03 2.46121e+04 1.76673e+04 2.10804e+02 3.44875e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62146e+04 -2.61799e+03 -2.59137e+05 6.50684e+02 -1.44566e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48775e+04 -8.96884e+04 3.52298e+05 2.93736e+02 -2.79371e+02 Constr. rmsd 3.02574e-06 DD step 11571999 vol min/aver 0.325 load imb.: force 9.5% pme mesh/force 1.142 Step Time 11572000 23144.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38697e+03 2.45821e+04 1.78853e+04 1.69964e+02 3.26855e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62057e+04 -2.23120e+03 -2.58413e+05 6.25559e+02 -1.43520e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47022e+04 -8.88179e+04 3.52373e+05 2.92798e+02 9.54513e+01 Constr. rmsd 3.12643e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11572999 vol min/aver 0.335! load imb.: force 12.9% pme mesh/force 1.112 Step Time 11573000 23146.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52913e+03 2.42558e+04 1.79331e+04 1.70534e+02 3.37564e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62060e+04 -2.65666e+03 -2.58507e+05 6.48382e+02 -1.44045e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56747e+04 -8.83700e+04 3.52451e+05 2.98003e+02 -1.50252e+02 Constr. rmsd 3.02041e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11573999 vol min/aver 0.335! load imb.: force 9.2% pme mesh/force 1.104 Step Time 11574000 23148.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65143e+03 2.42571e+04 1.79630e+04 2.12961e+02 3.43377e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62512e+04 -2.70816e+03 -2.58119e+05 5.99030e+02 -1.43459e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49627e+04 -8.84962e+04 3.52534e+05 2.94192e+02 -1.23313e+02 Constr. rmsd 2.96860e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11574999 vol min/aver 0.344! load imb.: force 8.7% pme mesh/force 1.135 Step Time 11575000 23150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58536e+03 2.44370e+04 1.78462e+04 1.31156e+02 3.53086e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64950e+04 -2.25508e+03 -2.58902e+05 6.07953e+02 -1.43524e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53127e+04 -8.82111e+04 3.52522e+05 2.96065e+02 -1.26254e+02 Constr. rmsd 3.03586e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11575999 vol min/aver 0.327! load imb.: force 8.9% pme mesh/force 1.105 Step Time 11576000 23152.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29035e+03 2.42792e+04 1.80075e+04 2.26678e+02 3.43564e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64858e+04 -2.64597e+03 -2.58707e+05 6.66052e+02 -1.43961e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56517e+04 -8.83098e+04 3.52506e+05 2.97880e+02 3.79343e+01 Constr. rmsd 3.00385e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11576999 vol min/aver 0.344! load imb.: force 9.1% pme mesh/force 1.146 Step Time 11577000 23154.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42921e+03 2.42549e+04 1.79007e+04 1.78506e+02 3.39984e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63491e+04 -1.93926e+03 -2.60192e+05 6.27139e+02 -1.44992e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52486e+04 -8.97430e+04 3.52704e+05 2.95722e+02 4.89329e+01 Constr. rmsd 3.05526e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11577999 vol min/aver 0.345! load imb.: force 10.5% pme mesh/force 1.132 Step Time 11578000 23156.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54424e+03 2.40757e+04 1.79242e+04 2.38931e+02 3.43785e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62104e+04 -2.53367e+03 -2.59142e+05 5.75349e+02 -1.44669e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50885e+04 -8.95809e+04 3.52740e+05 2.94865e+02 -2.86943e+02 Constr. rmsd 2.96886e-06 DD step 11578999 vol min/aver 0.328 load imb.: force 10.5% pme mesh/force 1.108 Step Time 11579000 23158.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38228e+03 2.43505e+04 1.79717e+04 2.00008e+02 3.38575e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63391e+04 -2.53123e+03 -2.59336e+05 5.65748e+02 -1.44672e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47158e+04 -8.99565e+04 3.52698e+05 2.92870e+02 -4.10219e+02 Constr. rmsd 3.02314e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11579999 vol min/aver 0.325! load imb.: force 8.8% pme mesh/force 1.152 Step Time 11580000 23160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43650e+03 2.41908e+04 1.79975e+04 2.14653e+02 3.32020e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61678e+04 -2.08775e+03 -2.59421e+05 6.40851e+02 -1.44541e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49314e+04 -8.96094e+04 3.52699e+05 2.94024e+02 -1.67438e+02 Constr. rmsd 2.87738e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11580999 vol min/aver 0.322! load imb.: force 12.3% pme mesh/force 1.123 Step Time 11581000 23162.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45025e+03 2.43146e+04 1.79544e+04 1.74435e+02 3.40006e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62749e+04 -2.85434e+03 -2.58989e+05 6.40213e+02 -1.44634e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54388e+04 -8.91954e+04 3.52630e+05 2.96740e+02 -1.34043e+01 Constr. rmsd 3.00540e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 11581999 vol min/aver 0.334! load imb.: force 9.7% pme mesh/force 1.116 Step Time 11582000 23164.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53163e+03 2.41676e+04 1.80301e+04 1.91625e+02 3.42704e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61758e+04 -2.27272e+03 -2.58842e+05 6.19966e+02 -1.43971e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58219e+04 -8.81489e+04 3.52690e+05 2.98791e+02 -1.65814e+02 Constr. rmsd 3.02737e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11582999 vol min/aver 0.325! load imb.: force 12.2% pme mesh/force 1.072 Step Time 11583000 23166.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60465e+03 2.48935e+04 1.79987e+04 1.89420e+02 3.32810e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61880e+04 -1.98471e+03 -2.59154e+05 6.24395e+02 -1.43312e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54450e+04 -8.78667e+04 3.52774e+05 2.96774e+02 2.10512e+02 Constr. rmsd 2.86523e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11583999 vol min/aver 0.327! load imb.: force 7.9% pme mesh/force 1.092 Step Time 11584000 23168.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54994e+03 2.46808e+04 1.79022e+04 2.16744e+02 3.32567e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60623e+04 -2.55261e+03 -2.58437e+05 6.19077e+02 -1.43633e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51130e+04 -8.85204e+04 3.52802e+05 2.94996e+02 -1.17634e+02 Constr. rmsd 2.99510e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11584999 vol min/aver 0.325! load imb.: force 11.1% pme mesh/force 1.109 Step Time 11585000 23170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65785e+03 2.45996e+04 1.80973e+04 2.04485e+02 3.37922e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62410e+04 -2.23187e+03 -2.59044e+05 6.29994e+02 -1.43467e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54298e+04 -8.80367e+04 3.52829e+05 2.96692e+02 -3.28492e+02 Constr. rmsd 2.91277e-06 DD step 11585999 vol min/aver 0.335 load imb.: force 9.3% pme mesh/force 1.109 Step Time 11586000 23172.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67092e+03 2.49530e+04 1.80084e+04 2.25541e+02 3.33700e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62960e+04 -2.47518e+03 -2.58265e+05 6.09364e+02 -1.42640e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52180e+04 -8.74218e+04 3.52734e+05 2.95558e+02 -2.27360e+02 Constr. rmsd 3.07503e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11586999 vol min/aver 0.336! load imb.: force 11.2% pme mesh/force 1.119 Step Time 11587000 23174.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63003e+03 2.39596e+04 1.78677e+04 1.87667e+02 3.36487e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64111e+04 -2.69585e+03 -2.58554e+05 6.08056e+02 -1.44221e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44571e+04 -8.97636e+04 3.52789e+05 2.91486e+02 -4.09032e+02 Constr. rmsd 3.00914e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11587999 vol min/aver 0.338! load imb.: force 11.1% pme mesh/force 1.101 Step Time 11588000 23176.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40308e+03 2.43089e+04 1.80126e+04 1.74120e+02 3.35255e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61300e+04 -1.18142e+03 -2.60522e+05 6.29545e+02 -1.44693e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47420e+04 -8.99511e+04 3.53100e+05 2.93011e+02 1.67620e+02 Constr. rmsd 2.97590e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 11588999 vol min/aver 0.325! load imb.: force 14.1% pme mesh/force 1.085 Step Time 11589000 23178.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48746e+03 2.41912e+04 1.78572e+04 1.79756e+02 3.53862e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64598e+04 -2.03747e+03 -2.59123e+05 6.22885e+02 -1.43823e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51302e+04 -8.86930e+04 3.53026e+05 2.95089e+02 5.56898e+02 Constr. rmsd 3.06181e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11589999 vol min/aver 0.354! load imb.: force 10.3% pme mesh/force 1.129 Step Time 11590000 23180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58407e+03 2.38127e+04 1.78295e+04 1.97786e+02 3.37734e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64727e+04 -2.27168e+03 -2.59270e+05 6.07208e+02 -1.44660e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53867e+04 -8.92733e+04 3.53086e+05 2.96461e+02 -1.84736e+02 Constr. rmsd 3.09615e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11590999 vol min/aver 0.353! load imb.: force 12.8% pme mesh/force 1.102 Step Time 11591000 23182.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53597e+03 2.41051e+04 1.78256e+04 1.96222e+02 3.26550e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64777e+04 -2.55420e+03 -2.59664e+05 6.70806e+02 -1.45142e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57450e+04 -8.93965e+04 3.53143e+05 2.98379e+02 -2.01870e+02 Constr. rmsd 2.94856e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11591999 vol min/aver 0.369! load imb.: force 8.3% pme mesh/force 1.130 Step Time 11592000 23184.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47043e+03 2.42497e+04 1.78287e+04 1.68752e+02 3.38355e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64155e+04 -2.06159e+03 -2.60187e+05 6.43878e+02 -1.45088e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47256e+04 -9.03623e+04 3.53278e+05 2.92923e+02 4.71929e+01 Constr. rmsd 3.01737e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 11592999 vol min/aver 0.355! load imb.: force 9.4% pme mesh/force 1.100 Step Time 11593000 23186.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54539e+03 2.42575e+04 1.79864e+04 1.95525e+02 3.41861e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65129e+04 -1.86845e+03 -2.60183e+05 6.44581e+02 -1.44491e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48888e+04 -8.96021e+04 3.53329e+05 2.93796e+02 3.21829e+02 Constr. rmsd 2.87586e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11593999 vol min/aver 0.346! load imb.: force 10.5% pme mesh/force 1.126 Step Time 11594000 23188.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49290e+03 2.42278e+04 1.78842e+04 2.08106e+02 3.48491e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64423e+04 -1.94654e+03 -2.59961e+05 5.96386e+02 -1.44571e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54258e+04 -8.91451e+04 3.53126e+05 2.96671e+02 2.74554e+02 Constr. rmsd 2.91783e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11594999 vol min/aver 0.355! load imb.: force 13.1% pme mesh/force 1.094 Step Time 11595000 23190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44949e+03 2.45546e+04 1.80505e+04 1.63216e+02 3.38259e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63181e+04 -2.34357e+03 -2.58332e+05 6.42575e+02 -1.43114e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58499e+04 -8.72644e+04 3.53152e+05 2.98941e+02 4.62150e+01 Constr. rmsd 3.08815e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11595999 vol min/aver 0.349! load imb.: force 8.3% pme mesh/force 1.150 Step Time 11596000 23192.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35713e+03 2.42501e+04 1.77744e+04 2.42311e+02 3.36604e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61294e+04 -1.71912e+03 -2.59246e+05 5.85419e+02 -1.44260e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56853e+04 -8.85751e+04 3.53276e+05 2.98060e+02 2.14786e+02 Constr. rmsd 3.02626e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11596999 vol min/aver 0.345! load imb.: force 10.7% pme mesh/force 1.093 Step Time 11597000 23194.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60775e+03 2.44557e+04 1.76789e+04 2.22519e+02 3.34793e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61173e+04 -2.24321e+03 -2.59035e+05 6.25658e+02 -1.44222e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49784e+04 -8.92441e+04 3.53469e+05 2.94276e+02 -4.19281e+02 Constr. rmsd 3.00265e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11597999 vol min/aver 0.356! load imb.: force 11.4% pme mesh/force 1.120 Step Time 11598000 23196.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64546e+03 2.46037e+04 1.75694e+04 2.05930e+02 3.39078e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63984e+04 -3.01074e+03 -2.58549e+05 5.99658e+02 -1.44146e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54461e+04 -8.87001e+04 3.53464e+05 2.96780e+02 -6.96261e+02 Constr. rmsd 2.95658e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11598999 vol min/aver 0.353! load imb.: force 10.3% pme mesh/force 1.122 Step Time 11599000 23198.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44577e+03 2.44438e+04 1.80021e+04 2.17058e+02 3.27123e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62248e+04 -2.40921e+03 -2.58829e+05 6.56133e+02 -1.43978e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56584e+04 -8.83193e+04 3.53506e+05 2.97916e+02 -1.81840e+02 Constr. rmsd 3.07571e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11599999 vol min/aver 0.329! load imb.: force 10.6% pme mesh/force 1.058 Step Time 11600000 23200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41808e+03 2.46835e+04 1.77954e+04 1.57585e+02 3.39489e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63536e+04 -2.35761e+03 -2.60014e+05 6.40781e+02 -1.44928e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50615e+04 -8.98662e+04 3.53692e+05 2.94721e+02 2.00968e+01 Constr. rmsd 2.85070e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11600999 vol min/aver 0.341! load imb.: force 10.8% pme mesh/force 1.089 Step Time 11601000 23202.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59289e+03 2.42392e+04 1.78658e+04 2.06662e+02 3.48756e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63879e+04 -2.28312e+03 -2.59357e+05 6.17427e+02 -1.44242e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49891e+04 -8.92532e+04 3.53554e+05 2.94333e+02 -1.53137e+01 Constr. rmsd 2.97413e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11601999 vol min/aver 0.345! load imb.: force 10.0% pme mesh/force 1.071 Step Time 11602000 23204.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39330e+03 2.43847e+04 1.78110e+04 1.91268e+02 3.35125e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65443e+04 -2.84377e+03 -2.59040e+05 6.30830e+02 -1.44577e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56406e+04 -8.89363e+04 3.53631e+05 2.97820e+02 -1.91338e+02 Constr. rmsd 2.97190e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11602999 vol min/aver 0.313! load imb.: force 10.7% pme mesh/force 1.101 Step Time 11603000 23206.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51459e+03 2.43945e+04 1.79013e+04 1.98807e+02 3.45617e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64773e+04 -3.44299e+03 -2.57366e+05 6.26372e+02 -1.43240e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56594e+04 -8.75805e+04 3.53668e+05 2.97921e+02 3.96853e+01 Constr. rmsd 3.02166e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11603999 vol min/aver 0.327! load imb.: force 9.4% pme mesh/force 1.082 Step Time 11604000 23208.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65921e+03 2.46915e+04 1.76387e+04 2.13788e+02 3.49990e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66341e+04 -2.15410e+03 -2.59287e+05 6.17529e+02 -1.43486e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55972e+04 -8.78889e+04 3.53630e+05 2.97588e+02 8.62108e+01 Constr. rmsd 3.00024e-06 DD step 11604999 vol min/aver 0.304 load imb.: force 9.7% pme mesh/force 1.111 Step Time 11605000 23210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53295e+03 2.42135e+04 1.78114e+04 1.70304e+02 3.38856e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65804e+04 -2.10178e+03 -2.59422e+05 6.28707e+02 -1.44198e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56800e+04 -8.85185e+04 3.53672e+05 2.98031e+02 -1.07473e+02 Constr. rmsd 3.01226e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11605999 vol min/aver 0.305! load imb.: force 9.9% pme mesh/force 1.123 Step Time 11606000 23212.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52981e+03 2.47091e+04 1.78378e+04 2.26445e+02 3.36946e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62652e+04 -2.37970e+03 -2.58886e+05 6.28061e+02 -1.43700e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57211e+04 -8.79788e+04 3.53740e+05 2.98251e+02 -4.72322e+02 Constr. rmsd 3.08176e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11606999 vol min/aver 0.319! load imb.: force 11.3% pme mesh/force 1.098 Step Time 11607000 23214.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54259e+03 2.41542e+04 1.80405e+04 1.77316e+02 3.35139e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61549e+04 -1.94838e+03 -2.59495e+05 6.27198e+02 -1.44395e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50523e+04 -8.93428e+04 3.53822e+05 2.94672e+02 1.50098e+02 Constr. rmsd 2.96764e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11607999 vol min/aver 0.323! load imb.: force 11.1% pme mesh/force 1.078 Step Time 11608000 23216.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48221e+03 2.41376e+04 1.80280e+04 2.13084e+02 3.54885e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63815e+04 -2.52477e+03 -2.59302e+05 5.92901e+02 -1.44442e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47818e+04 -8.96607e+04 3.53962e+05 2.93223e+02 2.35561e+02 Constr. rmsd 2.91172e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11608999 vol min/aver 0.321! load imb.: force 12.5% pme mesh/force 1.049 Step Time 11609000 23218.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43804e+03 2.45752e+04 1.77576e+04 1.88211e+02 3.52116e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62102e+04 -2.02941e+03 -2.59913e+05 6.03437e+02 -1.44649e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47790e+04 -8.98697e+04 3.54095e+05 2.93209e+02 5.44969e+02 Constr. rmsd 2.96500e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11609999 vol min/aver 0.341! load imb.: force 12.1% pme mesh/force 1.096 Step Time 11610000 23220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60726e+03 2.45174e+04 1.77328e+04 1.70020e+02 3.41507e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61720e+04 -2.19370e+03 -2.59258e+05 6.10890e+02 -1.44226e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51577e+04 -8.90682e+04 3.54112e+05 2.95235e+02 2.01807e+02 Constr. rmsd 2.98441e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11610999 vol min/aver 0.324! load imb.: force 11.3% pme mesh/force 1.103 Step Time 11611000 23222.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68061e+03 2.43949e+04 1.78311e+04 1.96811e+02 3.43494e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63203e+04 -2.47781e+03 -2.58742e+05 6.48444e+02 -1.43712e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54219e+04 -8.82906e+04 3.54178e+05 2.96650e+02 -2.05079e+02 Constr. rmsd 2.97908e-06 DD step 11611999 vol min/aver 0.302 load imb.: force 13.2% pme mesh/force 1.062 Step Time 11612000 23224.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51816e+03 2.38188e+04 1.80104e+04 1.98471e+02 3.36020e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64401e+04 -2.93242e+03 -2.58781e+05 6.24532e+02 -1.44743e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55916e+04 -8.91512e+04 3.53972e+05 2.97558e+02 -2.96561e+02 Constr. rmsd 3.04823e-06 DD step 11612999 vol min/aver 0.309 load imb.: force 9.2% pme mesh/force 1.084 Step Time 11613000 23226.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55230e+03 2.39075e+04 1.78114e+04 2.21278e+02 3.38628e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61549e+04 -2.97808e+03 -2.58159e+05 6.35688e+02 -1.44468e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58654e+04 -8.86027e+04 3.53976e+05 2.99024e+02 -5.53151e+02 Constr. rmsd 3.04499e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 11613999 vol min/aver 0.312! load imb.: force 9.4% pme mesh/force 1.082 Step Time 11614000 23228.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36874e+03 2.40201e+04 1.78298e+04 2.20504e+02 3.43464e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58667e+04 -2.33326e+03 -2.58742e+05 6.30859e+02 -1.44703e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54233e+04 -8.92801e+04 3.54063e+05 2.96657e+02 4.46628e+01 Constr. rmsd 3.14036e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11614999 vol min/aver 0.310! load imb.: force 10.4% pme mesh/force 1.098 Step Time 11615000 23230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55011e+03 2.44040e+04 1.79550e+04 2.34357e+02 3.53851e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62176e+04 -2.09040e+03 -2.59411e+05 6.44257e+02 -1.43957e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58142e+04 -8.81432e+04 3.54161e+05 2.98750e+02 5.60998e+02 Constr. rmsd 3.06846e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 11615999 vol min/aver 0.332! load imb.: force 12.0% pme mesh/force 1.109 Step Time 11616000 23232.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46284e+03 2.41624e+04 1.80195e+04 2.02452e+02 3.43385e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60475e+04 -2.02223e+03 -2.59010e+05 6.11494e+02 -1.44092e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48010e+04 -8.92915e+04 3.54147e+05 2.93326e+02 8.12283e+00 Constr. rmsd 3.20836e-06 DD step 11616999 vol min/aver 0.331 load imb.: force 9.6% pme mesh/force 1.094 Step Time 11617000 23234.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45042e+03 2.41042e+04 1.80041e+04 2.20553e+02 3.42316e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62393e+04 -1.93579e+03 -2.60133e+05 5.83424e+02 -1.45044e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47090e+04 -9.03346e+04 3.54182e+05 2.92834e+02 1.08014e+02 Constr. rmsd 2.95022e-06 DD step 11617999 vol min/aver 0.326 load imb.: force 9.3% pme mesh/force 1.073 Step Time 11618000 23236.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51325e+03 2.37048e+04 1.80294e+04 1.71842e+02 3.39840e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59932e+04 -2.92070e+03 -2.58527e+05 6.55783e+02 -1.44981e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54858e+04 -8.94951e+04 3.54161e+05 2.96992e+02 -6.57687e+02 Constr. rmsd 3.03691e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11618999 vol min/aver 0.334! load imb.: force 10.1% pme mesh/force 1.057 Step Time 11619000 23238.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30459e+03 2.39584e+04 1.78145e+04 1.59729e+02 3.41397e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62308e+04 -1.84278e+03 -2.59924e+05 5.91039e+02 -1.45294e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51554e+04 -9.01386e+04 3.54250e+05 2.95223e+02 -4.09074e+01 Constr. rmsd 2.90149e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11619999 vol min/aver 0.346! load imb.: force 15.0% pme mesh/force 1.102 Step Time 11620000 23240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68845e+03 2.41626e+04 1.78952e+04 1.74041e+02 3.43407e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60110e+04 -2.22236e+03 -2.59115e+05 5.97655e+02 -1.44374e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56912e+04 -8.86828e+04 3.54337e+05 2.98091e+02 2.89008e+02 Constr. rmsd 3.11522e-06 DD step 11620999 vol min/aver 0.350 load imb.: force 13.0% pme mesh/force 1.114 Step Time 11621000 23242.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55253e+03 2.44105e+04 1.79317e+04 1.73045e+02 3.34898e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58525e+04 -1.94566e+03 -2.59792e+05 5.88568e+02 -1.44880e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53161e+04 -8.95639e+04 3.54389e+05 2.96083e+02 -2.62730e+02 Constr. rmsd 3.11380e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11621999 vol min/aver 0.343! load imb.: force 9.7% pme mesh/force 1.099 Step Time 11622000 23244.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31405e+03 2.45656e+04 1.78467e+04 1.83023e+02 3.39480e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59907e+04 -1.94478e+03 -2.60091e+05 5.64305e+02 -1.45177e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45257e+04 -9.06510e+04 3.54488e+05 2.91853e+02 1.70082e+02 Constr. rmsd 2.95753e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11622999 vol min/aver 0.330! load imb.: force 8.3% pme mesh/force 1.115 Step Time 11623000 23246.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53813e+03 2.41298e+04 1.77760e+04 1.92581e+02 3.29847e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58990e+04 -1.89795e+03 -2.59859e+05 6.51966e+02 -1.45271e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51464e+04 -9.01244e+04 3.54425e+05 2.95175e+02 6.28536e+01 Constr. rmsd 2.92928e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11623999 vol min/aver 0.354! load imb.: force 9.9% pme mesh/force 1.108 Step Time 11624000 23248.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51651e+03 2.42925e+04 1.79963e+04 1.61125e+02 3.49653e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57334e+04 -2.80041e+03 -2.58526e+05 5.75058e+02 -1.44555e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48801e+04 -8.96749e+04 3.54485e+05 2.93750e+02 2.42521e+01 Constr. rmsd 2.95563e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11624999 vol min/aver 0.355! load imb.: force 8.2% pme mesh/force 1.069 Step Time 11625000 23250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29405e+03 2.40419e+04 1.79884e+04 1.43989e+02 3.43608e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59084e+04 -2.27254e+03 -2.59879e+05 6.20076e+02 -1.45719e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46611e+04 -9.10579e+04 3.54574e+05 2.92578e+02 3.85410e+02 Constr. rmsd 2.97516e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11625999 vol min/aver 0.356! load imb.: force 8.5% pme mesh/force 1.083 Step Time 11626000 23252.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44599e+03 2.40738e+04 1.77389e+04 1.92372e+02 3.43425e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58696e+04 -1.68015e+03 -2.60237e+05 6.12301e+02 -1.45550e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47184e+04 -9.08316e+04 3.54782e+05 2.92884e+02 4.51302e+02 Constr. rmsd 2.94753e-06 DD step 11626999 vol min/aver 0.353 load imb.: force 8.3% pme mesh/force 1.105 Step Time 11627000 23254.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51089e+03 2.43902e+04 1.79903e+04 1.87512e+02 3.35047e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58533e+04 -2.66102e+03 -2.59093e+05 5.74028e+02 -1.44897e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53148e+04 -8.95825e+04 3.54747e+05 2.96077e+02 -2.20951e+02 Constr. rmsd 3.03857e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 11627999 vol min/aver 0.359! load imb.: force 12.6% pme mesh/force 1.106 Step Time 11628000 23256.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43151e+03 2.41243e+04 1.79008e+04 2.07936e+02 3.45176e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60271e+04 -2.23750e+03 -2.60120e+05 6.27519e+02 -1.45586e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45903e+04 -9.09958e+04 3.54599e+05 2.92199e+02 6.06238e+00 Constr. rmsd 3.01272e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11628999 vol min/aver 0.352! load imb.: force 10.1% pme mesh/force 1.139 Step Time 11629000 23258.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39294e+03 2.40179e+04 1.78279e+04 1.88402e+02 3.40448e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59816e+04 -2.30238e+03 -2.59334e+05 6.44071e+02 -1.45179e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50619e+04 -9.01174e+04 3.54574e+05 2.94723e+02 -2.04649e+02 Constr. rmsd 2.94541e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11629999 vol min/aver 0.335! load imb.: force 8.9% pme mesh/force 1.168 Step Time 11630000 23260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72396e+03 2.40689e+04 1.78585e+04 1.72027e+02 3.42426e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60164e+04 -1.92920e+03 -2.59215e+05 6.51498e+02 -1.44228e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43534e+04 -8.98748e+04 3.54690e+05 2.90931e+02 2.13429e+01 Constr. rmsd 2.85025e-06 DD step 11630999 vol min/aver 0.353 load imb.: force 9.6% pme mesh/force 1.085 Step Time 11631000 23262.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40674e+03 2.41067e+04 1.78890e+04 2.00913e+02 3.40554e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56545e+04 -2.10794e+03 -2.59728e+05 6.26189e+02 -1.45546e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48161e+04 -9.07299e+04 3.54879e+05 2.93407e+02 1.33059e+00 Constr. rmsd 2.95477e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11631999 vol min/aver 0.339! load imb.: force 12.3% pme mesh/force 1.113 Step Time 11632000 23264.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67949e+03 2.40514e+04 1.79291e+04 1.75993e+02 3.48323e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59654e+04 -2.02022e+03 -2.59518e+05 5.99739e+02 -1.44654e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47977e+04 -8.98559e+04 3.54812e+05 2.93309e+02 3.51959e+01 Constr. rmsd 3.08317e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11632999 vol min/aver 0.350! load imb.: force 8.8% pme mesh/force 1.111 Step Time 11633000 23266.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26596e+03 2.40308e+04 1.80310e+04 1.64974e+02 3.56420e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60744e+04 -1.69520e+03 -2.60026e+05 6.26910e+02 -1.44963e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50234e+04 -8.99394e+04 3.54794e+05 2.94517e+02 2.62754e+02 Constr. rmsd 3.03392e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11633999 vol min/aver 0.359! load imb.: force 8.5% pme mesh/force 1.094 Step Time 11634000 23268.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46507e+03 2.39569e+04 1.77442e+04 2.06069e+02 3.41820e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61761e+04 -2.20279e+03 -2.59745e+05 6.20993e+02 -1.45360e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48674e+04 -9.04926e+04 3.54965e+05 2.93682e+02 3.43255e+02 Constr. rmsd 2.89907e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11634999 vol min/aver 0.377! load imb.: force 8.5% pme mesh/force 1.095 Step Time 11635000 23270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53996e+03 2.42458e+04 1.77097e+04 1.97881e+02 3.43296e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62153e+04 -2.30107e+03 -2.59678e+05 6.37427e+02 -1.45000e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53100e+04 -8.96902e+04 3.54893e+05 2.96051e+02 2.08967e+02 Constr. rmsd 2.99830e-06 DD step 11635999 vol min/aver 0.361 load imb.: force 7.0% pme mesh/force 1.122 Step Time 11636000 23272.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57363e+03 2.43738e+04 1.77970e+04 2.11686e+02 3.38827e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60095e+04 -2.39607e+03 -2.59746e+05 6.00546e+02 -1.45188e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48722e+04 -9.03156e+04 3.54971e+05 2.93707e+02 -2.29398e+02 Constr. rmsd 2.92279e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11636999 vol min/aver 0.340! load imb.: force 9.4% pme mesh/force 1.061 Step Time 11637000 23274.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35214e+03 2.40412e+04 1.79735e+04 1.97691e+02 3.45469e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59617e+04 -2.09209e+03 -2.60312e+05 5.69856e+02 -1.45853e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47682e+04 -9.10851e+04 3.55084e+05 2.93151e+02 2.67113e+02 Constr. rmsd 3.02315e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 11637999 vol min/aver 0.336! load imb.: force 10.0% pme mesh/force 1.089 Step Time 11638000 23276.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48156e+03 2.42870e+04 1.80084e+04 1.95411e+02 3.29924e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59044e+04 -3.09799e+03 -2.58806e+05 6.08330e+02 -1.45120e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.40836e+04 -9.10361e+04 3.55098e+05 2.89487e+02 -4.85978e+02 Constr. rmsd 2.82623e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11638999 vol min/aver 0.332! load imb.: force 11.3% pme mesh/force 1.120 Step Time 11639000 23278.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35342e+03 2.41176e+04 1.78884e+04 1.63378e+02 3.34547e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59233e+04 -2.13766e+03 -2.59750e+05 5.88971e+02 -1.45507e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45750e+04 -9.09318e+04 3.55273e+05 2.92117e+02 2.43633e+02 Constr. rmsd 3.01510e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 11639999 vol min/aver 0.357! load imb.: force 7.8% pme mesh/force 1.127 Step Time 11640000 23280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51737e+03 2.43066e+04 1.79569e+04 1.99632e+02 3.46473e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61904e+04 -2.41768e+03 -2.59542e+05 6.39660e+02 -1.44684e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46143e+04 -9.00700e+04 3.55167e+05 2.92327e+02 -1.80594e+02 Constr. rmsd 3.00723e-06 DD step 11640999 vol min/aver 0.352 load imb.: force 10.2% pme mesh/force 1.077 Step Time 11641000 23282.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42818e+03 2.43292e+04 1.78287e+04 1.88480e+02 3.46527e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62846e+04 -1.86261e+03 -2.60299e+05 5.62326e+02 -1.45075e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58034e+04 -8.92716e+04 3.55043e+05 2.98692e+02 -5.81136e+00 Constr. rmsd 2.92804e-06 DD step 11641999 vol min/aver 0.350 load imb.: force 9.5% pme mesh/force 1.092 Step Time 11642000 23284.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45102e+03 2.44006e+04 1.77615e+04 1.96995e+02 3.39827e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63317e+04 -2.63993e+03 -2.58823e+05 6.09186e+02 -1.44313e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54385e+04 -8.88748e+04 3.55068e+05 2.96739e+02 5.85533e+01 Constr. rmsd 3.14449e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11642999 vol min/aver 0.351! load imb.: force 9.7% pme mesh/force 1.107 Step Time 11643000 23286.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51904e+03 2.42032e+04 1.79030e+04 1.77057e+02 3.48506e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61377e+04 -2.52223e+03 -2.58344e+05 5.78296e+02 -1.43863e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55743e+04 -8.82886e+04 3.55125e+05 2.97466e+02 2.46027e+02 Constr. rmsd 3.18986e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11643999 vol min/aver 0.346! load imb.: force 16.6% pme mesh/force 1.027 Step Time 11644000 23288.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42995e+03 2.45558e+04 1.78303e+04 1.94117e+02 3.50430e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62929e+04 -2.49769e+03 -2.59080e+05 6.12353e+02 -1.44158e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56097e+04 -8.85482e+04 3.55154e+05 2.97655e+02 -2.52300e+02 Constr. rmsd 2.97799e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11644999 vol min/aver 0.361! load imb.: force 13.2% pme mesh/force 1.099 Step Time 11645000 23290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32387e+03 2.41860e+04 1.76719e+04 1.47828e+02 3.40661e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61406e+04 -1.61516e+03 -2.59258e+05 6.28456e+02 -1.44368e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50531e+04 -8.93145e+04 3.55056e+05 2.94676e+02 -9.72402e+01 Constr. rmsd 3.15656e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11645999 vol min/aver 0.345! load imb.: force 10.4% pme mesh/force 1.078 Step Time 11646000 23292.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56029e+03 2.38569e+04 1.78723e+04 1.76582e+02 3.43460e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61529e+04 -2.62515e+03 -2.58933e+05 5.93766e+02 -1.44911e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50135e+04 -8.98971e+04 3.55102e+05 2.94464e+02 -1.27966e+02 Constr. rmsd 3.11602e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11646999 vol min/aver 0.345! load imb.: force 10.5% pme mesh/force 1.123 Step Time 11647000 23294.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53774e+03 2.43436e+04 1.79347e+04 2.01200e+02 3.44232e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62440e+04 -2.61252e+03 -2.58352e+05 5.96913e+02 -1.43664e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54131e+04 -8.82512e+04 3.55194e+05 2.96603e+02 -6.71039e+01 Constr. rmsd 3.05323e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11647999 vol min/aver 0.333! load imb.: force 11.4% pme mesh/force 1.067 Step Time 11648000 23296.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58844e+03 2.44643e+04 1.77131e+04 1.71592e+02 3.37551e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61711e+04 -2.61976e+03 -2.58375e+05 6.00845e+02 -1.43910e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49999e+04 -8.89105e+04 3.55205e+05 2.94391e+02 -4.54670e+02 Constr. rmsd 3.05001e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11648999 vol min/aver 0.344! load imb.: force 10.4% pme mesh/force 1.105 Step Time 11649000 23298.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49785e+03 2.41155e+04 1.78202e+04 1.88586e+02 3.49754e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64599e+04 -2.71439e+03 -2.58674e+05 6.24240e+02 -1.44185e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46952e+04 -8.94894e+04 3.55312e+05 2.92760e+02 -6.01796e+01 Constr. rmsd 2.94650e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11649999 vol min/aver 0.338! load imb.: force 15.7% pme mesh/force 1.111 Step Time 11650000 23300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49944e+03 2.45760e+04 1.78731e+04 1.79481e+02 3.38270e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61526e+04 -2.72502e+03 -2.58144e+05 6.08322e+02 -1.43597e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51320e+04 -8.84651e+04 3.55412e+05 2.95098e+02 -4.93469e+01 Constr. rmsd 2.90843e-06 DD step 11650999 vol min/aver 0.333 load imb.: force 7.7% pme mesh/force 1.114 Step Time 11651000 23302.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49585e+03 2.42759e+04 1.77621e+04 2.18566e+02 3.40418e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61574e+04 -2.46574e+03 -2.59040e+05 5.94309e+02 -1.44597e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45944e+04 -9.00030e+04 3.55529e+05 2.92221e+02 -1.02135e+02 Constr. rmsd 3.04218e-06 DD step 11651999 vol min/aver 0.313 load imb.: force 8.7% pme mesh/force 1.113 Step Time 11652000 23304.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39540e+03 2.43559e+04 1.78289e+04 1.85099e+02 3.34926e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61943e+04 -2.55288e+03 -2.58963e+05 6.07778e+02 -1.44599e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51797e+04 -8.94196e+04 3.55428e+05 2.95353e+02 -4.11028e+02 Constr. rmsd 3.03183e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11652999 vol min/aver 0.318! load imb.: force 10.4% pme mesh/force 1.102 Step Time 11653000 23306.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32755e+03 2.44001e+04 1.77667e+04 1.67932e+02 3.42407e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61230e+04 -2.51727e+03 -2.58471e+05 6.18362e+02 -1.44160e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47054e+04 -8.94548e+04 3.55320e+05 2.92815e+02 -2.61060e+02 Constr. rmsd 2.94634e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11653999 vol min/aver 0.325! load imb.: force 12.5% pme mesh/force 1.115 Step Time 11654000 23308.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47607e+03 2.41024e+04 1.79717e+04 2.03057e+02 3.38674e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61984e+04 -2.15259e+03 -2.59340e+05 6.61628e+02 -1.44493e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46986e+04 -8.97944e+04 3.55532e+05 2.92778e+02 -2.24461e+02 Constr. rmsd 2.91745e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11654999 vol min/aver 0.316! load imb.: force 11.2% pme mesh/force 1.084 Step Time 11655000 23310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46549e+03 2.40418e+04 1.77034e+04 2.09958e+02 3.32090e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63151e+04 -2.54368e+03 -2.59120e+05 6.15219e+02 -1.44992e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53454e+04 -8.96462e+04 3.55493e+05 2.96240e+02 -3.29107e+02 Constr. rmsd 3.16111e-06 DD step 11655999 vol min/aver 0.300 load imb.: force 11.6% pme mesh/force 1.143 Step Time 11656000 23312.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34736e+03 2.42623e+04 1.79199e+04 1.87432e+02 3.39910e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61720e+04 -3.12701e+03 -2.58754e+05 6.09699e+02 -1.44984e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46455e+04 -9.03380e+04 3.55652e+05 2.92494e+02 -3.56605e+02 Constr. rmsd 2.90185e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11656999 vol min/aver 0.280! load imb.: force 14.6% pme mesh/force 1.103 Step Time 11657000 23314.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43390e+03 2.45397e+04 1.79759e+04 2.27446e+02 3.49443e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62270e+04 -1.65885e+03 -2.59942e+05 6.04593e+02 -1.44098e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50568e+04 -8.90415e+04 3.55638e+05 2.94696e+02 6.21637e+02 Constr. rmsd 2.99907e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11657999 vol min/aver 0.285! load imb.: force 9.2% pme mesh/force 1.106 Step Time 11658000 23316.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46976e+03 2.46092e+04 1.77464e+04 1.48333e+02 3.40416e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62181e+04 -2.07249e+03 -2.58856e+05 6.49427e+02 -1.43683e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55431e+04 -8.81403e+04 3.55705e+05 2.97299e+02 1.78074e+02 Constr. rmsd 3.07254e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11658999 vol min/aver 0.290! load imb.: force 10.4% pme mesh/force 1.146 Step Time 11659000 23318.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49009e+03 2.44241e+04 1.77630e+04 1.70200e+02 3.42372e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61333e+04 -2.38177e+03 -2.58486e+05 6.15579e+02 -1.43848e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52392e+04 -8.86087e+04 3.55577e+05 2.95672e+02 -3.52817e+02 Constr. rmsd 2.99384e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11659999 vol min/aver 0.312! load imb.: force 9.7% pme mesh/force 1.111 Step Time 11660000 23320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51166e+03 2.45166e+04 1.78844e+04 1.82732e+02 3.47016e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59479e+04 -2.31015e+03 -2.58559e+05 6.11526e+02 -1.43744e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55348e+04 -8.82093e+04 3.55679e+05 2.97254e+02 -9.10466e+01 Constr. rmsd 3.03538e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11660999 vol min/aver 0.288! load imb.: force 8.7% pme mesh/force 1.162 Step Time 11661000 23322.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46010e+03 2.44893e+04 1.78242e+04 1.94395e+02 3.54506e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61341e+04 -1.80817e+03 -2.59915e+05 6.30289e+02 -1.44445e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46659e+04 -8.97796e+04 3.55919e+05 2.92603e+02 2.47149e+02 Constr. rmsd 2.96002e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11661999 vol min/aver 0.295! load imb.: force 11.8% pme mesh/force 1.097 Step Time 11662000 23324.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.74919e+03 2.43416e+04 1.76685e+04 1.82820e+02 3.45543e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60547e+04 -2.82880e+03 -2.58899e+05 6.09487e+02 -1.44666e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55043e+04 -8.91620e+04 3.55958e+05 2.97091e+02 -3.39558e+02 Constr. rmsd 2.90590e-06 DD step 11662999 vol min/aver 0.286 load imb.: force 9.8% pme mesh/force 1.132 Step Time 11663000 23326.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52303e+03 2.41113e+04 1.77398e+04 1.99267e+02 3.39934e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60026e+04 -2.67262e+03 -2.58085e+05 6.14678e+02 -1.44168e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53886e+04 -8.87791e+04 3.55864e+05 2.96471e+02 1.36749e+02 Constr. rmsd 3.07639e-06 DD step 11663999 vol min/aver 0.281 load imb.: force 11.9% pme mesh/force 1.086 Step Time 11664000 23328.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55394e+03 2.41393e+04 1.79349e+04 2.06885e+02 3.59356e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62437e+04 -1.95758e+03 -2.59536e+05 6.73482e+02 -1.44148e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52946e+04 -8.88532e+04 3.55898e+05 2.95968e+02 3.70040e+02 Constr. rmsd 2.96477e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11664999 vol min/aver 0.263! load imb.: force 7.9% pme mesh/force 1.127 Step Time 11665000 23330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43130e+03 2.44389e+04 1.79154e+04 1.91925e+02 3.43644e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59344e+04 -2.20188e+03 -2.58786e+05 6.28927e+02 -1.44011e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47254e+04 -8.92851e+04 3.56044e+05 2.92922e+02 5.02378e+01 Constr. rmsd 3.08765e-06 DD step 11665999 vol min/aver 0.271 load imb.: force 11.9% pme mesh/force 1.097 Step Time 11666000 23332.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47178e+03 2.40286e+04 1.80500e+04 1.95967e+02 3.37879e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58765e+04 -2.67642e+03 -2.58138e+05 5.88642e+02 -1.44224e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51578e+04 -8.90664e+04 3.56033e+05 2.95236e+02 -2.04362e+02 Constr. rmsd 2.92778e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11666999 vol min/aver 0.301! load imb.: force 10.8% pme mesh/force 1.119 Step Time 11667000 23334.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47144e+03 2.47390e+04 1.78555e+04 2.35514e+02 3.50848e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59310e+04 -2.22325e+03 -2.58790e+05 5.76653e+02 -1.43696e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50574e+04 -8.86387e+04 3.56312e+05 2.94699e+02 6.57651e+02 Constr. rmsd 3.05392e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11667999 vol min/aver 0.306! load imb.: force 9.4% pme mesh/force 1.146 Step Time 11668000 23336.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45562e+03 2.43700e+04 1.80357e+04 1.57375e+02 3.60012e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62048e+04 -1.86703e+03 -2.59732e+05 5.75589e+02 -1.44200e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55417e+04 -8.86586e+04 3.56232e+05 2.97291e+02 2.76147e+02 Constr. rmsd 3.05999e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11668999 vol min/aver 0.318! load imb.: force 8.7% pme mesh/force 1.141 Step Time 11669000 23338.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57903e+03 2.40978e+04 1.77113e+04 2.17748e+02 3.44559e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60253e+04 -2.62491e+03 -2.59210e+05 6.54064e+02 -1.45104e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59525e+04 -8.91514e+04 3.56299e+05 2.99490e+02 -1.63687e+02 Constr. rmsd 3.18662e-06 DD step 11669999 vol min/aver 0.316 load imb.: force 9.2% pme mesh/force 1.126 Step Time 11670000 23340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46556e+03 2.44031e+04 1.78234e+04 1.81286e+02 3.41463e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62200e+04 -1.69522e+03 -2.59988e+05 6.51295e+02 -1.44524e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51261e+04 -8.93982e+04 3.56510e+05 2.95066e+02 4.76102e+02 Constr. rmsd 3.09609e-06 DD step 11670999 vol min/aver 0.299 load imb.: force 7.8% pme mesh/force 1.139 Step Time 11671000 23342.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44009e+03 2.46378e+04 1.79223e+04 1.80661e+02 3.39632e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61554e+04 -2.69810e+03 -2.58576e+05 6.08815e+02 -1.43933e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55982e+04 -8.83345e+04 3.56504e+05 2.97594e+02 2.27392e+02 Constr. rmsd 3.13880e-06 DD step 11671999 vol min/aver 0.294 load imb.: force 11.3% pme mesh/force 1.140 Step Time 11672000 23344.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52777e+03 2.46369e+04 1.78410e+04 1.85830e+02 3.43535e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62435e+04 -1.98782e+03 -2.59196e+05 6.01342e+02 -1.43712e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53694e+04 -8.83430e+04 3.56490e+05 2.96369e+02 1.53164e+02 Constr. rmsd 2.95080e-06 DD step 11672999 vol min/aver 0.295 load imb.: force 11.7% pme mesh/force 1.062 Step Time 11673000 23346.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26714e+03 2.42215e+04 1.78442e+04 2.17032e+02 3.35204e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62777e+04 -2.11529e+03 -2.58734e+05 5.92098e+02 -1.44078e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53480e+04 -8.87295e+04 3.56485e+05 2.96254e+02 1.24513e+02 Constr. rmsd 3.15257e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11673999 vol min/aver 0.289! load imb.: force 8.7% pme mesh/force 1.092 Step Time 11674000 23348.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59104e+03 2.36750e+04 1.79002e+04 1.72321e+02 3.44549e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63099e+04 -2.30047e+03 -2.59358e+05 5.82084e+02 -1.44982e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50112e+04 -8.99712e+04 3.56485e+05 2.94452e+02 -2.28775e+02 Constr. rmsd 3.19071e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11674999 vol min/aver 0.315! load imb.: force 10.1% pme mesh/force 1.100 Step Time 11675000 23350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56379e+03 2.39095e+04 1.79827e+04 2.16006e+02 3.41718e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62388e+04 -2.39947e+03 -2.59270e+05 6.01285e+02 -1.44740e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50239e+04 -8.97162e+04 3.56346e+05 2.94519e+02 -2.75623e+02 Constr. rmsd 2.96383e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11675999 vol min/aver 0.346! load imb.: force 10.5% pme mesh/force 1.107 Step Time 11676000 23352.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49530e+03 2.45269e+04 1.77329e+04 1.97593e+02 3.42225e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64518e+04 -2.80641e+03 -2.58253e+05 5.92987e+02 -1.43640e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54558e+04 -8.81838e+04 3.56558e+05 2.96832e+02 1.07120e+02 Constr. rmsd 3.03020e-06 DD step 11676999 vol min/aver 0.336 load imb.: force 10.2% pme mesh/force 1.053 Step Time 11677000 23354.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56858e+03 2.40974e+04 1.79381e+04 2.05479e+02 3.41810e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62894e+04 -2.38057e+03 -2.58835e+05 5.69603e+02 -1.44129e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49085e+04 -8.92207e+04 3.56525e+05 2.93902e+02 -2.22114e+02 Constr. rmsd 2.99575e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11677999 vol min/aver 0.336! load imb.: force 11.6% pme mesh/force 1.102 Step Time 11678000 23356.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51711e+03 2.41602e+04 1.78928e+04 1.86428e+02 3.49750e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64549e+04 -2.56663e+03 -2.58893e+05 6.40421e+02 -1.44110e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50582e+04 -8.90520e+04 3.56609e+05 2.94703e+02 7.90553e+01 Constr. rmsd 3.09251e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11678999 vol min/aver 0.328! load imb.: force 10.2% pme mesh/force 1.079 Step Time 11679000 23358.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41624e+03 2.46304e+04 1.79139e+04 1.60521e+02 3.42755e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61632e+04 -2.46661e+03 -2.59194e+05 6.06230e+02 -1.44343e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46396e+04 -8.97031e+04 3.56697e+05 2.92462e+02 -4.20036e+01 Constr. rmsd 2.87384e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11679999 vol min/aver 0.324! load imb.: force 10.7% pme mesh/force 1.053 Step Time 11680000 23360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45375e+03 2.42627e+04 1.79422e+04 2.06024e+02 3.51701e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62588e+04 -2.66155e+03 -2.58339e+05 5.98529e+02 -1.43761e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53548e+04 -8.84063e+04 3.56610e+05 2.96290e+02 -2.10300e+01 Constr. rmsd 2.93619e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 11680999 vol min/aver 0.328! load imb.: force 11.3% pme mesh/force 1.102 Step Time 11681000 23362.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54854e+03 2.47722e+04 1.79607e+04 2.01120e+02 3.47477e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62907e+04 -2.21436e+03 -2.58353e+05 6.18977e+02 -1.42700e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61579e+04 -8.65422e+04 3.56573e+05 3.00589e+02 1.77582e+02 Constr. rmsd 2.88648e-06 DD step 11681999 vol min/aver 0.284 load imb.: force 13.8% pme mesh/force 1.083 Step Time 11682000 23364.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68724e+03 2.44002e+04 1.79543e+04 2.09570e+02 3.45049e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64814e+04 -2.32923e+03 -2.59141e+05 5.90344e+02 -1.43697e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64391e+04 -8.72581e+04 3.56669e+05 3.02094e+02 -3.95348e+02 Constr. rmsd 3.11395e-06 DD step 11682999 vol min/aver 0.298 load imb.: force 8.7% pme mesh/force 1.085 Step Time 11683000 23366.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53217e+03 2.44102e+04 1.78120e+04 1.50547e+02 3.40394e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63179e+04 -1.62228e+03 -2.60553e+05 6.18771e+02 -1.44929e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62400e+04 -8.86895e+04 3.56788e+05 3.01029e+02 3.02125e+02 Constr. rmsd 3.02850e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11683999 vol min/aver 0.309! load imb.: force 8.6% pme mesh/force 1.111 Step Time 11684000 23368.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53336e+03 2.42058e+04 1.81024e+04 1.57702e+02 3.45859e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63896e+04 -2.34381e+03 -2.59407e+05 5.79471e+02 -1.44324e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52229e+04 -8.91009e+04 3.56772e+05 2.95585e+02 -1.17532e+02 Constr. rmsd 2.99049e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11684999 vol min/aver 0.303! load imb.: force 10.1% pme mesh/force 1.085 Step Time 11685000 23370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61412e+03 2.44019e+04 1.78699e+04 1.72301e+02 3.45025e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62069e+04 -2.33892e+03 -2.58923e+05 6.23327e+02 -1.43923e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54413e+04 -8.84820e+04 3.56699e+05 2.96754e+02 -1.35326e+02 Constr. rmsd 3.02072e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11685999 vol min/aver 0.317! load imb.: force 10.1% pme mesh/force 1.113 Step Time 11686000 23372.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45926e+03 2.41531e+04 1.79739e+04 1.80264e+02 3.47200e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61229e+04 -2.49346e+03 -2.58199e+05 6.06845e+02 -1.43724e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53047e+04 -8.84196e+04 3.56629e+05 2.96023e+02 -1.60108e+02 Constr. rmsd 3.02929e-06 DD step 11686999 vol min/aver 0.334 load imb.: force 9.8% pme mesh/force 1.109 Step Time 11687000 23374.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51466e+03 2.41110e+04 1.79928e+04 2.20302e+02 3.44323e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61636e+04 -3.15271e+03 -2.57888e+05 6.37096e+02 -1.43958e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57279e+04 -8.82303e+04 3.56813e+05 2.98288e+02 -3.79187e+02 Constr. rmsd 3.05596e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11687999 vol min/aver 0.349! load imb.: force 7.0% pme mesh/force 1.127 Step Time 11688000 23376.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51054e+03 2.44026e+04 1.80611e+04 1.89234e+02 3.49214e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62519e+04 -2.03685e+03 -2.59327e+05 6.31753e+02 -1.43824e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61055e+04 -8.77187e+04 3.56909e+05 3.00309e+02 4.23159e+02 Constr. rmsd 3.04459e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11688999 vol min/aver 0.349! load imb.: force 9.4% pme mesh/force 1.110 Step Time 11689000 23378.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46738e+03 2.40855e+04 1.79803e+04 1.69236e+02 3.50769e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62795e+04 -2.28618e+03 -2.59430e+05 5.81682e+02 -1.44645e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49105e+04 -8.97346e+04 3.56988e+05 2.93913e+02 4.17692e+02 Constr. rmsd 2.86357e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11689999 vol min/aver 0.347! load imb.: force 10.3% pme mesh/force 1.067 Step Time 11690000 23380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46376e+03 2.43417e+04 1.78539e+04 2.04041e+02 3.34459e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58574e+04 -2.76337e+03 -2.58944e+05 6.32859e+02 -1.45010e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46778e+04 -9.03318e+04 3.57166e+05 2.92667e+02 -3.15653e+02 Constr. rmsd 2.95235e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 11690999 vol min/aver 0.348! load imb.: force 11.6% pme mesh/force 1.092 Step Time 11691000 23382.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63265e+03 2.40939e+04 1.78623e+04 1.49831e+02 3.37995e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60273e+04 -2.31306e+03 -2.59570e+05 5.55432e+02 -1.45182e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44224e+04 -9.07594e+04 3.57215e+05 2.91300e+02 6.86578e+01 Constr. rmsd 2.96344e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11691999 vol min/aver 0.353! load imb.: force 16.0% pme mesh/force 1.109 Step Time 11692000 23384.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56131e+03 2.42433e+04 1.80619e+04 1.79496e+02 3.55001e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61865e+04 -2.20480e+03 -2.59592e+05 6.25451e+02 -1.44389e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51025e+04 -8.92867e+04 3.57264e+05 2.94940e+02 4.23395e+02 Constr. rmsd 2.99497e-06 DD step 11692999 vol min/aver 0.358 load imb.: force 9.8% pme mesh/force 1.098 Step Time 11693000 23386.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33747e+03 2.45240e+04 1.80841e+04 2.03205e+02 3.48019e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60330e+04 -3.05280e+03 -2.58401e+05 6.07670e+02 -1.44184e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52151e+04 -8.89693e+04 3.57221e+05 2.95543e+02 -4.10907e+02 Constr. rmsd 2.99486e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 11693999 vol min/aver 0.374! load imb.: force 9.2% pme mesh/force 1.097 Step Time 11694000 23388.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51426e+03 2.43620e+04 1.79579e+04 1.95551e+02 3.46273e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60336e+04 -1.89038e+03 -2.59571e+05 5.80569e+02 -1.44355e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53785e+04 -8.89765e+04 3.57432e+05 2.96418e+02 1.25085e+02 Constr. rmsd 3.05744e-06 DD step 11694999 vol min/aver 0.358 load imb.: force 13.3% pme mesh/force 1.086 Step Time 11695000 23390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50108e+03 2.45656e+04 1.81054e+04 1.62578e+02 3.38167e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61669e+04 -2.68891e+03 -2.59143e+05 6.34209e+02 -1.44315e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47332e+04 -8.95813e+04 3.57402e+05 2.92964e+02 -2.75407e+02 Constr. rmsd 2.98453e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 11695999 vol min/aver 0.350! load imb.: force 9.2% pme mesh/force 1.086 Step Time 11696000 23392.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62290e+03 2.42088e+04 1.79059e+04 1.94459e+02 3.42897e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63457e+04 -1.75565e+03 -2.60119e+05 5.87903e+02 -1.44580e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57341e+04 -8.88460e+04 3.57421e+05 2.98321e+02 3.62192e+02 Constr. rmsd 2.92135e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11696999 vol min/aver 0.328! load imb.: force 8.8% pme mesh/force 1.068 Step Time 11697000 23394.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55805e+03 2.43655e+04 1.78679e+04 1.55487e+02 3.51781e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64247e+04 -2.02738e+03 -2.60305e+05 5.89629e+02 -1.44854e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47701e+04 -9.00834e+04 3.57451e+05 2.93161e+02 -1.89135e+01 Constr. rmsd 3.06128e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11697999 vol min/aver 0.343! load imb.: force 17.4% pme mesh/force 1.094 Step Time 11698000 23396.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38591e+03 2.41432e+04 1.78344e+04 1.79497e+02 3.46489e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63844e+04 -2.01931e+03 -2.60513e+05 5.88649e+02 -1.45551e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50915e+04 -9.04597e+04 3.57355e+05 2.94881e+02 7.50452e+00 Constr. rmsd 2.85658e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11698999 vol min/aver 0.337! load imb.: force 11.4% pme mesh/force 1.064 Step Time 11699000 23398.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53745e+03 2.43674e+04 1.78540e+04 2.04223e+02 3.53065e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62537e+04 -2.51113e+03 -2.58974e+05 5.78731e+02 -1.44159e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46146e+04 -8.95442e+04 3.57435e+05 2.92329e+02 -1.01010e+00 Constr. rmsd 2.87958e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11699999 vol min/aver 0.335! load imb.: force 9.7% pme mesh/force 1.123 Step Time 11700000 23400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52753e+03 2.46391e+04 1.79708e+04 1.79961e+02 3.53202e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60353e+04 -2.85570e+03 -2.58504e+05 5.87867e+02 -1.43887e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57533e+04 -8.81336e+04 3.57491e+05 2.98424e+02 5.03540e+00 Constr. rmsd 3.04597e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11700999 vol min/aver 0.336! load imb.: force 11.4% pme mesh/force 1.069 Step Time 11701000 23402.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47448e+03 2.46953e+04 1.78997e+04 1.91792e+02 3.49982e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60997e+04 -2.58289e+03 -2.58439e+05 5.86669e+02 -1.43574e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55679e+04 -8.80064e+04 3.57644e+05 2.97431e+02 3.78578e+02 Constr. rmsd 2.92333e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11701999 vol min/aver 0.325! load imb.: force 12.0% pme mesh/force 1.057 Step Time 11702000 23404.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42276e+03 2.40858e+04 1.78907e+04 2.22589e+02 3.50467e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62121e+04 -2.08387e+03 -2.59401e+05 6.08281e+02 -1.44538e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52308e+04 -8.93076e+04 3.57483e+05 2.95627e+02 -1.64759e+02 Constr. rmsd 2.92930e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11702999 vol min/aver 0.334! load imb.: force 11.2% pme mesh/force 1.065 Step Time 11703000 23406.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53726e+03 2.42032e+04 1.80116e+04 1.94114e+02 3.55909e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62103e+04 -2.81616e+03 -2.58378e+05 5.68766e+02 -1.43910e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56236e+04 -8.82861e+04 3.57614e+05 2.97730e+02 2.03716e+02 Constr. rmsd 2.98902e-06 DD step 11703999 vol min/aver 0.323 load imb.: force 12.1% pme mesh/force 1.070 Step Time 11704000 23408.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45728e+03 2.45210e+04 1.79550e+04 2.21102e+02 3.40057e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61536e+04 -1.81163e+03 -2.59213e+05 6.59979e+02 -1.43656e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56439e+04 -8.80123e+04 3.57627e+05 2.97838e+02 1.61175e+01 Constr. rmsd 2.97882e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11704999 vol min/aver 0.335! load imb.: force 9.5% pme mesh/force 1.121 Step Time 11705000 23410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33442e+03 2.45088e+04 1.78239e+04 1.87091e+02 3.46347e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61246e+04 -2.15640e+03 -2.59211e+05 6.42901e+02 -1.44282e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54217e+04 -8.88603e+04 3.57648e+05 2.96649e+02 3.07175e+02 Constr. rmsd 2.97081e-06 DD step 11705999 vol min/aver 0.318 load imb.: force 8.7% pme mesh/force 1.136 Step Time 11706000 23412.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53740e+03 2.47583e+04 1.79283e+04 2.08374e+02 3.38195e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60726e+04 -2.48587e+03 -2.58605e+05 6.04267e+02 -1.43600e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51614e+04 -8.84382e+04 3.57768e+05 2.95256e+02 -8.25050e+01 Constr. rmsd 3.08808e-06 DD step 11706999 vol min/aver 0.319 load imb.: force 10.5% pme mesh/force 1.114 Step Time 11707000 23414.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44831e+03 2.43538e+04 1.78886e+04 1.98130e+02 3.44563e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61364e+04 -3.27064e+03 -2.58283e+05 5.82667e+02 -1.44500e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51418e+04 -8.93584e+04 3.57678e+05 2.95151e+02 2.96245e+02 Constr. rmsd 2.91976e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11707999 vol min/aver 0.308! load imb.: force 10.6% pme mesh/force 1.076 Step Time 11708000 23416.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42263e+03 2.42937e+04 1.77299e+04 1.69837e+02 3.40263e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62171e+04 -2.06265e+03 -2.59622e+05 5.59603e+02 -1.44889e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56227e+04 -8.92662e+04 3.57661e+05 2.97725e+02 -3.50421e+01 Constr. rmsd 2.97065e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11708999 vol min/aver 0.309! load imb.: force 17.3% pme mesh/force 1.073 Step Time 11709000 23418.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44097e+03 2.51439e+04 1.77653e+04 1.81853e+02 3.38219e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65321e+04 -1.94524e+03 -2.59356e+05 6.27668e+02 -1.43227e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52367e+04 -8.79907e+04 3.57739e+05 2.95659e+02 -4.04226e+01 Constr. rmsd 3.16088e-06 DD step 11709999 vol min/aver 0.303 load imb.: force 12.6% pme mesh/force 1.108 Step Time 11710000 23420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60569e+03 2.44368e+04 1.78140e+04 1.62898e+02 3.42831e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62260e+04 -2.19372e+03 -2.58887e+05 5.92052e+02 -1.43815e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60210e+04 -8.77936e+04 3.57642e+05 2.99857e+02 -1.93833e+02 Constr. rmsd 3.05857e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 11710999 vol min/aver 0.340! load imb.: force 10.3% pme mesh/force 1.120 Step Time 11711000 23422.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64032e+03 2.46812e+04 1.77526e+04 1.64011e+02 3.44424e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60516e+04 -2.21569e+03 -2.58648e+05 6.29039e+02 -1.43501e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54923e+04 -8.80087e+04 3.57638e+05 2.97027e+02 -4.23092e+02 Constr. rmsd 3.09217e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11711999 vol min/aver 0.309! load imb.: force 12.4% pme mesh/force 1.087 Step Time 11712000 23424.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66224e+03 2.44432e+04 1.76691e+04 1.68103e+02 3.38870e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62844e+04 -2.27818e+03 -2.58504e+05 6.36016e+02 -1.43530e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53226e+04 -8.82075e+04 3.57883e+05 2.96118e+02 1.22789e+02 Constr. rmsd 3.01984e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11712999 vol min/aver 0.330! load imb.: force 9.3% pme mesh/force 1.130 Step Time 11713000 23426.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65805e+03 2.42521e+04 1.77896e+04 1.81708e+02 3.45728e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61979e+04 -2.54201e+03 -2.58769e+05 5.88664e+02 -1.44186e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54740e+04 -8.87120e+04 3.57821e+05 2.96929e+02 -3.40822e+02 Constr. rmsd 2.93411e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11713999 vol min/aver 0.315! load imb.: force 9.9% pme mesh/force 1.060 Step Time 11714000 23428.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47903e+03 2.44346e+04 1.78850e+04 1.88195e+02 3.57547e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64952e+04 -2.86147e+03 -2.58547e+05 6.23654e+02 -1.43728e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53113e+04 -8.84164e+04 3.58073e+05 2.96058e+02 -2.21141e+02 Constr. rmsd 2.97576e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11714999 vol min/aver 0.315! load imb.: force 8.4% pme mesh/force 1.105 Step Time 11715000 23430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66488e+03 2.42262e+04 1.79851e+04 1.77560e+02 3.42926e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63243e+04 -2.78196e+03 -2.58797e+05 6.18350e+02 -1.44153e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55714e+04 -8.85819e+04 3.57996e+05 2.97450e+02 3.69335e+02 Constr. rmsd 3.04822e-06 DD step 11715999 vol min/aver 0.332 load imb.: force 12.1% pme mesh/force 1.114 Step Time 11716000 23432.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45395e+03 2.40777e+04 1.79646e+04 2.00371e+02 3.54790e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61763e+04 -2.36762e+03 -2.59047e+05 5.72328e+02 -1.44421e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55177e+04 -8.89035e+04 3.58019e+05 2.97163e+02 2.35759e+02 Constr. rmsd 3.01875e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11716999 vol min/aver 0.319! load imb.: force 9.1% pme mesh/force 1.110 Step Time 11717000 23434.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39198e+03 2.42911e+04 1.77679e+04 1.90131e+02 3.28652e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61305e+04 -2.43160e+03 -2.58851e+05 6.47995e+02 -1.44577e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57625e+04 -8.88140e+04 3.58151e+05 2.98473e+02 -1.99567e+02 Constr. rmsd 3.02700e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11717999 vol min/aver 0.285! load imb.: force 11.0% pme mesh/force 1.059 Step Time 11718000 23436.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56826e+03 2.43411e+04 1.78237e+04 1.56152e+02 3.45677e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60577e+04 -2.75808e+03 -2.58056e+05 6.80904e+02 -1.43730e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59128e+04 -8.78169e+04 3.58207e+05 2.99278e+02 3.58421e+01 Constr. rmsd 3.09665e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11718999 vol min/aver 0.286! load imb.: force 10.9% pme mesh/force 1.101 Step Time 11719000 23438.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65623e+03 2.45256e+04 1.76446e+04 1.89189e+02 3.40552e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63444e+04 -2.41994e+03 -2.59472e+05 6.56697e+02 -1.44469e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57167e+04 -8.87527e+04 3.58435e+05 2.98228e+02 3.48221e+02 Constr. rmsd 2.86792e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11719999 vol min/aver 0.284! load imb.: force 9.9% pme mesh/force 1.074 Step Time 11720000 23440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58204e+03 2.42789e+04 1.80206e+04 1.94020e+02 3.43028e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63460e+04 -2.37196e+03 -2.59475e+05 6.14498e+02 -1.44380e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55650e+04 -8.88153e+04 3.58302e+05 2.97416e+02 -5.81626e+02 Constr. rmsd 2.99920e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11720999 vol min/aver 0.291! load imb.: force 10.1% pme mesh/force 1.126 Step Time 11721000 23442.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53905e+03 2.47609e+04 1.79803e+04 1.70902e+02 3.41103e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63097e+04 -2.30492e+03 -2.59275e+05 6.38227e+02 -1.43770e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58312e+04 -8.79391e+04 3.58167e+05 2.98841e+02 -3.58570e+02 Constr. rmsd 2.96347e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11721999 vol min/aver 0.279! load imb.: force 13.7% pme mesh/force 1.082 Step Time 11722000 23444.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52163e+03 2.47476e+04 1.77208e+04 1.74915e+02 3.42934e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61632e+04 -2.18574e+03 -2.59113e+05 6.15113e+02 -1.43926e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53050e+04 -8.86213e+04 3.58145e+05 2.96024e+02 4.69621e+02 Constr. rmsd 2.94634e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11722999 vol min/aver 0.305! load imb.: force 10.3% pme mesh/force 1.111 Step Time 11723000 23446.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62848e+03 2.42934e+04 1.78761e+04 1.74038e+02 3.34938e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60986e+04 -2.69705e+03 -2.58611e+05 5.82618e+02 -1.44306e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48332e+04 -8.94724e+04 3.58243e+05 2.93499e+02 2.10647e+01 Constr. rmsd 2.95857e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11723999 vol min/aver 0.333! load imb.: force 9.3% pme mesh/force 1.122 Step Time 11724000 23448.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49851e+03 2.43290e+04 1.78936e+04 2.13226e+02 3.38551e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60542e+04 -2.25229e+03 -2.58458e+05 5.91552e+02 -1.43744e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48424e+04 -8.89020e+04 3.58301e+05 2.93548e+02 -1.28788e+01 Constr. rmsd 3.11775e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11724999 vol min/aver 0.308! load imb.: force 9.8% pme mesh/force 1.118 Step Time 11725000 23450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51370e+03 2.40146e+04 1.78879e+04 1.59874e+02 3.51633e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60492e+04 -2.78253e+03 -2.58066e+05 6.28556e+02 -1.44079e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52727e+04 -8.88059e+04 3.58298e+05 2.95851e+02 -8.23566e+01 Constr. rmsd 2.98778e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11725999 vol min/aver 0.344! load imb.: force 12.6% pme mesh/force 1.115 Step Time 11726000 23452.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57074e+03 2.42898e+04 1.77509e+04 1.78573e+02 3.42849e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63757e+04 -2.48646e+03 -2.58958e+05 6.34314e+02 -1.44216e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55000e+04 -8.87156e+04 3.58435e+05 2.97068e+02 -6.44742e+01 Constr. rmsd 3.14185e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11726999 vol min/aver 0.354! load imb.: force 11.9% pme mesh/force 1.088 Step Time 11727000 23454.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47983e+03 2.47027e+04 1.78375e+04 1.80842e+02 3.39519e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61791e+04 -2.62242e+03 -2.58586e+05 6.07546e+02 -1.43826e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51909e+04 -8.86349e+04 3.58476e+05 2.95413e+02 4.62474e+02 Constr. rmsd 2.89907e-06 DD step 11727999 vol min/aver 0.337 load imb.: force 13.8% pme mesh/force 1.094 Step Time 11728000 23456.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52130e+03 2.42690e+04 1.78641e+04 1.86392e+02 3.43181e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63218e+04 -2.05495e+03 -2.58822e+05 6.21194e+02 -1.43661e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52151e+04 -8.84460e+04 3.58322e+05 2.95543e+02 2.05074e+02 Constr. rmsd 2.99832e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11728999 vol min/aver 0.348! load imb.: force 10.3% pme mesh/force 1.125 Step Time 11729000 23458.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46135e+03 2.42248e+04 1.79217e+04 1.91882e+02 3.37150e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61542e+04 -3.17361e+03 -2.57627e+05 6.29338e+02 -1.43846e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51786e+04 -8.86674e+04 3.58427e+05 2.95348e+02 -5.45687e+02 Constr. rmsd 3.09163e-06 DD step 11729999 vol min/aver 0.322 load imb.: force 9.6% pme mesh/force 1.079 Step Time 11730000 23460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31486e+03 2.39963e+04 1.78469e+04 2.26036e+02 3.36435e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59694e+04 -1.91219e+03 -2.58902e+05 6.34097e+02 -1.44463e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59613e+04 -8.85014e+04 3.58318e+05 2.99537e+02 9.48932e+01 Constr. rmsd 2.88203e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11730999 vol min/aver 0.296! load imb.: force 10.5% pme mesh/force 1.093 Step Time 11731000 23462.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56082e+03 2.45668e+04 1.78246e+04 1.69640e+02 3.34756e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59746e+04 -2.44237e+03 -2.58742e+05 6.22432e+02 -1.44118e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49204e+04 -8.91975e+04 3.58451e+05 2.93966e+02 -9.69363e+01 Constr. rmsd 2.90378e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11731999 vol min/aver 0.292! load imb.: force 9.4% pme mesh/force 1.113 Step Time 11732000 23464.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37294e+03 2.40697e+04 1.79381e+04 1.71574e+02 3.55631e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61977e+04 -2.13241e+03 -2.59665e+05 6.07043e+02 -1.44884e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55771e+04 -8.93072e+04 3.58476e+05 2.97480e+02 2.90176e+02 Constr. rmsd 3.03429e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11732999 vol min/aver 0.297! load imb.: force 12.6% pme mesh/force 1.118 Step Time 11733000 23466.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40096e+03 2.40017e+04 1.77600e+04 1.75824e+02 3.50513e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60760e+04 -3.06921e+03 -2.58730e+05 6.25858e+02 -1.45254e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47883e+04 -9.04658e+04 3.58621e+05 2.93258e+02 4.06365e+02 Constr. rmsd 3.00574e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11733999 vol min/aver 0.301! load imb.: force 11.1% pme mesh/force 1.050 Step Time 11734000 23468.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36143e+03 2.41632e+04 1.78922e+04 1.57829e+02 3.34927e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60209e+04 -2.36633e+03 -2.59341e+05 6.26793e+02 -1.45135e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52427e+04 -8.98926e+04 3.58771e+05 2.95691e+02 -2.58265e+02 Constr. rmsd 2.92325e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11734999 vol min/aver 0.291! load imb.: force 10.6% pme mesh/force 1.108 Step Time 11735000 23470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52546e+03 2.41311e+04 1.79819e+04 1.83357e+02 3.52480e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59985e+04 -2.85434e+03 -2.59031e+05 6.06577e+02 -1.44934e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49420e+04 -8.99918e+04 3.58772e+05 2.94081e+02 -1.30514e+02 Constr. rmsd 2.99088e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11735999 vol min/aver 0.266! load imb.: force 14.1% pme mesh/force 1.097 Step Time 11736000 23472.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39279e+03 2.40018e+04 1.78904e+04 1.80613e+02 3.46145e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59150e+04 -2.23948e+03 -2.59896e+05 6.01814e+02 -1.45692e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48556e+04 -9.08364e+04 3.58861e+05 2.93619e+02 3.67309e+02 Constr. rmsd 2.93617e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11736999 vol min/aver 0.262! load imb.: force 12.6% pme mesh/force 1.117 Step Time 11737000 23474.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39871e+03 2.43490e+04 1.78930e+04 1.98654e+02 3.47217e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60771e+04 -2.17904e+03 -2.59679e+05 6.08070e+02 -1.44861e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50204e+04 -8.98411e+04 3.58922e+05 2.94501e+02 4.22259e+02 Constr. rmsd 2.92072e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11737999 vol min/aver 0.248! load imb.: force 11.1% pme mesh/force 1.115 Step Time 11738000 23476.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49271e+03 2.46370e+04 1.78396e+04 1.75795e+02 3.41185e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60035e+04 -2.91862e+03 -2.58260e+05 6.21754e+02 -1.43996e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51994e+04 -8.87968e+04 3.58860e+05 2.95459e+02 -3.81335e+02 Constr. rmsd 3.09117e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11738999 vol min/aver 0.262! load imb.: force 10.7% pme mesh/force 1.125 Step Time 11739000 23478.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38195e+03 2.44032e+04 1.79409e+04 1.85668e+02 3.46905e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58477e+04 -2.03625e+03 -2.59546e+05 6.20469e+02 -1.44733e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51091e+04 -8.96242e+04 3.58881e+05 2.94975e+02 1.37769e+02 Constr. rmsd 2.97493e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11739999 vol min/aver 0.276! load imb.: force 9.4% pme mesh/force 1.120 Step Time 11740000 23480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41509e+03 2.43070e+04 1.78376e+04 1.87543e+02 3.42616e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60566e+04 -1.66671e+03 -2.59772e+05 6.36342e+02 -1.44573e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42503e+04 -9.03224e+04 3.58864e+05 2.90379e+02 1.83480e+02 Constr. rmsd 2.96659e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11740999 vol min/aver 0.312! load imb.: force 9.4% pme mesh/force 1.133 Step Time 11741000 23482.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54016e+03 2.43939e+04 1.79375e+04 1.55498e+02 3.44264e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59095e+04 -2.58143e+03 -2.58104e+05 6.00644e+02 -1.43706e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52517e+04 -8.84539e+04 3.58941e+05 2.95739e+02 -4.05382e+02 Constr. rmsd 2.97954e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 11741999 vol min/aver 0.298! load imb.: force 11.5% pme mesh/force 1.113 Step Time 11742000 23484.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55940e+03 2.46971e+04 1.78151e+04 2.05195e+02 3.31120e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61201e+04 -2.43446e+03 -2.58333e+05 6.36241e+02 -1.43423e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52439e+04 -8.81792e+04 3.59110e+05 2.95697e+02 -4.84209e+01 Constr. rmsd 2.96494e-06 DD step 11742999 vol min/aver 0.309 load imb.: force 11.4% pme mesh/force 1.095 Step Time 11743000 23486.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64162e+03 2.44633e+04 1.78060e+04 1.95622e+02 3.37414e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62068e+04 -2.64230e+03 -2.57849e+05 6.19323e+02 -1.43184e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59818e+04 -8.72027e+04 3.58893e+05 2.99647e+02 -8.34157e+01 Constr. rmsd 3.01198e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11743999 vol min/aver 0.309! load imb.: force 9.8% pme mesh/force 1.100 Step Time 11744000 23488.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45018e+03 2.44917e+04 1.76977e+04 1.57641e+02 3.24107e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59852e+04 -2.52526e+03 -2.58820e+05 6.15095e+02 -1.44707e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55390e+04 -8.91679e+04 3.59007e+05 2.97277e+02 -1.34123e+02 Constr. rmsd 2.98693e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11744999 vol min/aver 0.295! load imb.: force 9.1% pme mesh/force 1.123 Step Time 11745000 23490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49657e+03 2.42980e+04 1.77578e+04 1.99816e+02 3.47509e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62576e+04 -2.93732e+03 -2.58568e+05 6.30419e+02 -1.44390e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46773e+04 -8.97127e+04 3.58960e+05 2.92664e+02 2.77411e+01 Constr. rmsd 2.91829e-06 DD step 11745999 vol min/aver 0.311 load imb.: force 13.2% pme mesh/force 1.089 Step Time 11746000 23492.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50858e+03 2.39941e+04 1.79199e+04 2.15318e+02 3.49396e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60947e+04 -2.01483e+03 -2.59474e+05 5.88227e+02 -1.44674e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48583e+04 -8.98154e+04 3.59218e+05 2.93633e+02 5.90185e+02 Constr. rmsd 2.93785e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 11746999 vol min/aver 0.314! load imb.: force 10.3% pme mesh/force 1.117 Step Time 11747000 23494.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65339e+03 2.43714e+04 1.79782e+04 1.77998e+02 3.36439e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61600e+04 -2.42053e+03 -2.58464e+05 6.20949e+02 -1.43559e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57141e+04 -8.78445e+04 3.59309e+05 2.98214e+02 -3.88520e+02 Constr. rmsd 3.02661e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11747999 vol min/aver 0.327! load imb.: force 8.5% pme mesh/force 1.137 Step Time 11748000 23496.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48483e+03 2.43376e+04 1.79818e+04 1.79772e+02 3.38792e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60316e+04 -2.32726e+03 -2.58505e+05 6.25429e+02 -1.43804e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52979e+04 -8.85059e+04 3.59334e+05 2.95986e+02 1.34066e+01 Constr. rmsd 3.06746e-06 DD step 11748999 vol min/aver 0.312 load imb.: force 9.3% pme mesh/force 1.121 Step Time 11749000 23498.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.83776e+03 2.41774e+04 1.78506e+04 1.85972e+02 3.43479e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60231e+04 -2.23641e+03 -2.58994e+05 6.46271e+02 -1.44074e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59003e+04 -8.81740e+04 3.59430e+05 2.99211e+02 7.22540e+01 Constr. rmsd 3.11817e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11749999 vol min/aver 0.311! load imb.: force 14.0% pme mesh/force 1.123 Step Time 11750000 23500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50604e+03 2.46690e+04 1.78166e+04 1.71305e+02 3.39789e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61864e+04 -2.12149e+03 -2.59421e+05 6.13335e+02 -1.44181e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54279e+04 -8.87535e+04 3.59508e+05 2.96682e+02 4.54375e+01 Constr. rmsd 3.05045e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 11750999 vol min/aver 0.312! load imb.: force 12.7% pme mesh/force 1.053 Step Time 11751000 23502.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50045e+03 2.43175e+04 1.78165e+04 1.82443e+02 3.43070e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62804e+04 -2.18007e+03 -2.59904e+05 6.12574e+02 -1.44944e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50515e+04 -8.98923e+04 3.59494e+05 2.94667e+02 -6.78165e+01 Constr. rmsd 2.93402e-06 DD step 11751999 vol min/aver 0.348 load imb.: force 11.8% pme mesh/force 1.106 Step Time 11752000 23504.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43030e+03 2.44198e+04 1.77472e+04 1.47661e+02 3.34954e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59889e+04 -2.19615e+03 -2.59497e+05 6.58792e+02 -1.44951e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53950e+04 -8.95560e+04 3.59561e+05 2.96506e+02 9.81465e+01 Constr. rmsd 3.05321e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11752999 vol min/aver 0.332! load imb.: force 10.5% pme mesh/force 1.103 Step Time 11753000 23506.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57441e+03 2.43439e+04 1.80175e+04 1.71262e+02 3.39625e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59374e+04 -2.27250e+03 -2.59225e+05 6.62710e+02 -1.44394e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53247e+04 -8.90696e+04 3.59648e+05 2.96130e+02 8.99734e+01 Constr. rmsd 3.03853e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11753999 vol min/aver 0.334! load imb.: force 11.3% pme mesh/force 1.110 Step Time 11754000 23508.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49590e+03 2.45663e+04 1.79015e+04 1.64501e+02 3.42055e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59077e+04 -2.40723e+03 -2.58776e+05 6.10894e+02 -1.44116e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58089e+04 -8.83068e+04 3.59598e+05 2.98721e+02 3.30490e+02 Constr. rmsd 3.14226e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11754999 vol min/aver 0.331! load imb.: force 11.9% pme mesh/force 1.118 Step Time 11755000 23510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45102e+03 2.41710e+04 1.79665e+04 1.82441e+02 3.48623e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61208e+04 -1.82947e+03 -2.59303e+05 6.15965e+02 -1.44139e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53590e+04 -8.87795e+04 3.59487e+05 2.96313e+02 2.23812e+02 Constr. rmsd 2.89944e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11755999 vol min/aver 0.318! load imb.: force 10.5% pme mesh/force 1.082 Step Time 11756000 23512.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59343e+03 2.42773e+04 1.80126e+04 2.04988e+02 3.44283e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59073e+04 -1.77960e+03 -2.59287e+05 6.02755e+02 -1.44025e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47958e+04 -8.92294e+04 3.59679e+05 2.93299e+02 -4.89394e+01 Constr. rmsd 3.08176e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11756999 vol min/aver 0.281! load imb.: force 18.0% pme mesh/force 1.073 Step Time 11757000 23514.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55771e+03 2.41664e+04 1.79176e+04 1.77468e+02 3.40292e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61473e+04 -2.47596e+03 -2.59523e+05 6.08986e+02 -1.45021e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50379e+04 -8.99828e+04 3.59835e+05 2.94594e+02 -1.95628e+02 Constr. rmsd 2.96319e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11757999 vol min/aver 0.282! load imb.: force 9.8% pme mesh/force 1.094 Step Time 11758000 23516.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62603e+03 2.44213e+04 1.79106e+04 1.79764e+02 3.30547e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58943e+04 -2.46874e+03 -2.59225e+05 6.05516e+02 -1.44751e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53443e+04 -8.94064e+04 3.59800e+05 2.96234e+02 -2.00589e+02 Constr. rmsd 3.01598e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11758999 vol min/aver 0.296! load imb.: force 11.6% pme mesh/force 1.110 Step Time 11759000 23518.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43966e+03 2.42674e+04 1.78173e+04 1.76911e+02 3.39308e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61947e+04 -2.08183e+03 -2.59352e+05 6.22581e+02 -1.44522e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47116e+04 -8.98104e+04 3.59660e+05 2.92848e+02 2.02936e+02 Constr. rmsd 2.87205e-06 DD step 11759999 vol min/aver 0.300 load imb.: force 10.4% pme mesh/force 1.103 Step Time 11760000 23520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54128e+03 2.40750e+04 1.77384e+04 2.28771e+02 3.37366e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61375e+04 -2.14681e+03 -2.59857e+05 6.61398e+02 -1.45248e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48639e+04 -9.03838e+04 3.59706e+05 2.93663e+02 -1.25462e+02 Constr. rmsd 2.89225e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11760999 vol min/aver 0.314! load imb.: force 9.4% pme mesh/force 1.142 Step Time 11761000 23522.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53530e+03 2.45672e+04 1.79936e+04 1.64431e+02 3.41694e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59873e+04 -1.90218e+03 -2.59911e+05 6.25997e+02 -1.44522e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58219e+04 -8.87002e+04 3.59759e+05 2.98791e+02 -1.91248e+02 Constr. rmsd 3.02072e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11761999 vol min/aver 0.324! load imb.: force 9.3% pme mesh/force 1.123 Step Time 11762000 23524.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46615e+03 2.45652e+04 1.81346e+04 2.23390e+02 3.39019e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59053e+04 -2.68406e+03 -2.58612e+05 6.00468e+02 -1.44011e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51804e+04 -8.88307e+04 3.59927e+05 2.95357e+02 -1.55792e+02 Constr. rmsd 2.91527e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11762999 vol min/aver 0.334! load imb.: force 10.4% pme mesh/force 1.117 Step Time 11763000 23526.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56550e+03 2.43194e+04 1.79875e+04 1.77835e+02 3.42737e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58369e+04 -1.99084e+03 -2.59244e+05 6.22923e+02 -1.44297e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50997e+04 -8.91975e+04 3.59792e+05 2.94925e+02 -1.07402e+02 Constr. rmsd 2.96812e-06 DD step 11763999 vol min/aver 0.332 load imb.: force 11.3% pme mesh/force 1.095 Step Time 11764000 23528.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53012e+03 2.43753e+04 1.78466e+04 1.79426e+02 3.35577e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60458e+04 -1.11110e+03 -2.60490e+05 5.98778e+02 -1.44670e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51267e+04 -8.95431e+04 3.59764e+05 2.95070e+02 3.79701e+02 Constr. rmsd 2.92747e-06 DD step 11764999 vol min/aver 0.313 load imb.: force 9.1% pme mesh/force 1.100 Step Time 11765000 23530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56860e+03 2.48515e+04 1.79934e+04 1.91157e+02 3.30107e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61455e+04 -2.01331e+03 -2.59624e+05 6.40233e+02 -1.43946e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49101e+04 -8.90361e+04 3.60041e+05 2.93911e+02 5.91318e+00 Constr. rmsd 2.99812e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11765999 vol min/aver 0.312! load imb.: force 10.3% pme mesh/force 1.098 Step Time 11766000 23532.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47140e+03 2.40338e+04 1.78341e+04 1.82880e+02 3.46342e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61827e+04 -1.70553e+03 -2.59717e+05 6.36366e+02 -1.44618e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55651e+04 -8.90530e+04 3.60113e+05 2.97417e+02 4.32327e+02 Constr. rmsd 3.00140e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11766999 vol min/aver 0.306! load imb.: force 10.0% pme mesh/force 1.105 Step Time 11767000 23534.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39215e+03 2.44576e+04 1.78727e+04 1.76408e+02 3.47270e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61372e+04 -2.16805e+03 -2.59146e+05 5.98633e+02 -1.44206e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59146e+04 -8.82918e+04 3.60156e+05 2.99287e+02 5.06933e+02 Constr. rmsd 3.05657e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11767999 vol min/aver 0.323! load imb.: force 9.1% pme mesh/force 1.077 Step Time 11768000 23536.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72358e+03 2.43411e+04 1.78963e+04 1.79374e+02 3.47639e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61886e+04 -2.23599e+03 -2.59246e+05 6.09080e+02 -1.44068e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58137e+04 -8.82542e+04 3.60192e+05 2.98747e+02 2.60457e+02 Constr. rmsd 3.00941e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 11768999 vol min/aver 0.337! load imb.: force 9.6% pme mesh/force 1.125 Step Time 11769000 23538.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62068e+03 2.42702e+04 1.79176e+04 2.17120e+02 3.40510e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60337e+04 -2.42259e+03 -2.58481e+05 6.24298e+02 -1.43815e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61544e+04 -8.76604e+04 3.59944e+05 3.00570e+02 -2.28930e+02 Constr. rmsd 3.05380e-06 DD step 11769999 vol min/aver 0.298 load imb.: force 12.7% pme mesh/force 1.103 Step Time 11770000 23540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41634e+03 2.48677e+04 1.79754e+04 1.67688e+02 3.37549e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58782e+04 -2.57369e+03 -2.57993e+05 6.13793e+02 -1.43272e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53490e+04 -8.79232e+04 3.60069e+05 2.96260e+02 -3.90119e+02 Constr. rmsd 2.98643e-06 DD step 11770999 vol min/aver 0.318 load imb.: force 12.1% pme mesh/force 1.143 Step Time 11771000 23542.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42291e+03 2.44738e+04 1.78073e+04 2.03067e+02 3.43020e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60359e+04 -1.85407e+03 -2.59259e+05 5.93198e+02 -1.44147e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57807e+04 -8.83662e+04 3.60119e+05 2.98570e+02 -1.57537e+01 Constr. rmsd 2.94735e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11771999 vol min/aver 0.312! load imb.: force 10.0% pme mesh/force 1.113 Step Time 11772000 23544.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46395e+03 2.44880e+04 1.77436e+04 1.98804e+02 3.48092e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62378e+04 -2.20300e+03 -2.59558e+05 5.98951e+02 -1.44549e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50653e+04 -8.94835e+04 3.60268e+05 2.94741e+02 1.47796e+02 Constr. rmsd 2.97133e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 11772999 vol min/aver 0.319! load imb.: force 10.5% pme mesh/force 1.104 Step Time 11773000 23546.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47322e+03 2.38452e+04 1.77650e+04 1.81273e+02 3.36534e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64325e+04 -1.95979e+03 -2.60197e+05 6.17312e+02 -1.45477e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51627e+04 -9.03144e+04 3.60240e+05 2.95263e+02 6.33955e+01 Constr. rmsd 2.84030e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11773999 vol min/aver 0.328! load imb.: force 9.9% pme mesh/force 1.150 Step Time 11774000 23548.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23481e+03 2.42300e+04 1.76146e+04 1.56090e+02 3.37857e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62205e+04 -2.37828e+03 -2.59100e+05 5.97761e+02 -1.45046e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57588e+04 -8.92876e+04 3.60300e+05 2.98453e+02 4.56782e+02 Constr. rmsd 3.14751e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11774999 vol min/aver 0.337! load imb.: force 9.8% pme mesh/force 1.149 Step Time 11775000 23550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30889e+03 2.44250e+04 1.77347e+04 1.56886e+02 3.47610e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62850e+04 -2.46366e+03 -2.59643e+05 6.33758e+02 -1.45086e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59911e+04 -8.90953e+04 3.60238e+05 2.99697e+02 -6.30639e+01 Constr. rmsd 3.02976e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11775999 vol min/aver 0.333! load imb.: force 10.3% pme mesh/force 1.132 Step Time 11776000 23552.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51667e+03 2.45711e+04 1.80231e+04 1.87104e+02 3.57191e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64222e+04 -2.07713e+03 -2.59426e+05 6.01806e+02 -1.43610e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51796e+04 -8.84300e+04 3.60311e+05 2.95353e+02 6.72826e+01 Constr. rmsd 2.93993e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11776999 vol min/aver 0.313! load imb.: force 12.8% pme mesh/force 1.105 Step Time 11777000 23554.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49430e+03 2.41900e+04 1.78689e+04 2.02137e+02 3.34919e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62334e+04 -2.05474e+03 -2.59432e+05 6.28458e+02 -1.44520e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46946e+04 -8.98253e+04 3.60323e+05 2.92757e+02 -2.99926e+01 Constr. rmsd 2.93317e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11777999 vol min/aver 0.292! load imb.: force 9.3% pme mesh/force 1.103 Step Time 11778000 23556.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33414e+03 2.42295e+04 1.79782e+04 2.18276e+02 3.35903e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62665e+04 -2.71039e+03 -2.58589e+05 6.45692e+02 -1.44269e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48662e+04 -8.94023e+04 3.60368e+05 2.93675e+02 -9.53678e+01 Constr. rmsd 3.03364e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11778999 vol min/aver 0.296! load imb.: force 11.0% pme mesh/force 1.115 Step Time 11779000 23558.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50302e+03 2.43936e+04 1.79132e+04 1.55751e+02 3.48828e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63093e+04 -1.80575e+03 -2.59499e+05 5.93267e+02 -1.43949e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48455e+04 -8.91033e+04 3.60450e+05 2.93565e+02 2.14167e+02 Constr. rmsd 2.91570e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11779999 vol min/aver 0.314! load imb.: force 11.5% pme mesh/force 1.143 Step Time 11780000 23560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30482e+03 2.43289e+04 1.77924e+04 1.72116e+02 3.35480e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63497e+04 -2.38618e+03 -2.58989e+05 6.09682e+02 -1.44463e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45618e+04 -8.99012e+04 3.60425e+05 2.92046e+02 -2.16944e+02 Constr. rmsd 2.99791e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11780999 vol min/aver 0.296! load imb.: force 14.1% pme mesh/force 1.066 Step Time 11781000 23562.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38547e+03 2.44912e+04 1.78764e+04 1.70694e+02 3.44202e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62302e+04 -2.23873e+03 -2.59120e+05 6.39931e+02 -1.44123e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48968e+04 -8.92260e+04 3.60458e+05 2.93839e+02 -2.62521e+02 Constr. rmsd 2.94035e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11781999 vol min/aver 0.296! load imb.: force 10.2% pme mesh/force 1.125 Step Time 11782000 23564.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44213e+03 2.42417e+04 1.77970e+04 1.70661e+02 3.36734e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63143e+04 -2.21583e+03 -2.59451e+05 6.20737e+02 -1.44713e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48682e+04 -8.98450e+04 3.60478e+05 2.93686e+02 -2.51648e+02 Constr. rmsd 2.99718e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11782999 vol min/aver 0.304! load imb.: force 11.8% pme mesh/force 1.136 Step Time 11783000 23566.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47828e+03 2.45616e+04 1.79015e+04 1.90967e+02 3.44797e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66482e+04 -2.17964e+03 -2.59827e+05 6.10910e+02 -1.44167e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48571e+04 -8.93104e+04 3.60673e+05 2.93627e+02 9.79888e+01 Constr. rmsd 3.04494e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11783999 vol min/aver 0.293! load imb.: force 10.8% pme mesh/force 1.082 Step Time 11784000 23568.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52739e+03 2.41342e+04 1.79073e+04 1.84195e+02 3.52713e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64963e+04 -2.39093e+03 -2.59249e+05 6.20270e+02 -1.44243e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56031e+04 -8.86395e+04 3.60737e+05 2.97620e+02 -6.14875e+01 Constr. rmsd 2.95443e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 11784999 vol min/aver 0.285! load imb.: force 10.8% pme mesh/force 1.096 Step Time 11785000 23570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38785e+03 2.44795e+04 1.76185e+04 1.71269e+02 3.38925e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62945e+04 -2.71999e+03 -2.58615e+05 6.18078e+02 -1.44376e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52927e+04 -8.90834e+04 3.60812e+05 2.95958e+02 1.33795e+02 Constr. rmsd 2.92668e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 11785999 vol min/aver 0.290! load imb.: force 10.8% pme mesh/force 1.127 Step Time 11786000 23572.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39321e+03 2.40651e+04 1.78213e+04 2.01518e+02 3.49047e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63633e+04 -1.82071e+03 -2.59794e+05 5.98292e+02 -1.44682e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55793e+04 -8.91028e+04 3.60897e+05 2.97492e+02 3.92642e+02 Constr. rmsd 2.92626e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 11786999 vol min/aver 0.253! load imb.: force 10.5% pme mesh/force 1.124 Step Time 11787000 23574.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38911e+03 2.44919e+04 1.79096e+04 1.75099e+02 3.42320e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62195e+04 -2.56022e+03 -2.58309e+05 6.34968e+02 -1.43626e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49300e+04 -8.86961e+04 3.60814e+05 2.94017e+02 2.52198e+02 Constr. rmsd 2.98900e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 11787999 vol min/aver 0.264! load imb.: force 11.5% pme mesh/force 1.161 Step Time 11788000 23576.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37483e+03 2.44497e+04 1.78316e+04 1.66527e+02 3.44832e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63740e+04 -2.44684e+03 -2.58792e+05 5.94925e+02 -1.43999e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55298e+04 -8.84690e+04 3.60870e+05 2.97228e+02 2.66592e+02 Constr. rmsd 3.21526e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 11788999 vol min/aver 0.244! load imb.: force 16.1% pme mesh/force 1.096 Step Time 11789000 23578.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30588e+03 2.42151e+04 1.79614e+04 2.01536e+02 3.39765e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60500e+04 -2.63605e+03 -2.59499e+05 5.98596e+02 -1.45405e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48601e+04 -9.05446e+04 3.60960e+05 2.93643e+02 9.07583e+01 Constr. rmsd 2.97812e-06 DD step 11789999 vol min/aver 0.245 load imb.: force 10.5% pme mesh/force 1.128 Step Time 11790000 23580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46556e+03 2.41159e+04 1.78155e+04 2.09395e+02 3.53183e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63203e+04 -2.31497e+03 -2.58987e+05 6.45808e+02 -1.44198e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49488e+04 -8.92491e+04 3.61032e+05 2.94117e+02 3.47998e+00 Constr. rmsd 3.02107e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11790999 vol min/aver 0.255! load imb.: force 12.7% pme mesh/force 1.150 Step Time 11791000 23582.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41031e+03 2.46557e+04 1.77398e+04 1.93369e+02 3.42559e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60524e+04 -1.78854e+03 -2.59717e+05 5.90818e+02 -1.44437e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51443e+04 -8.92930e+04 3.60897e+05 2.95164e+02 2.49323e+02 Constr. rmsd 3.06463e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 11791999 vol min/aver 0.258! load imb.: force 9.8% pme mesh/force 1.115 Step Time 11792000 23584.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44024e+03 2.44711e+04 1.78080e+04 1.85193e+02 3.40769e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61980e+04 -2.54185e+03 -2.58845e+05 6.30320e+02 -1.44246e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45965e+04 -8.96495e+04 3.60938e+05 2.92232e+02 -2.88475e+02 Constr. rmsd 3.11303e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11792999 vol min/aver 0.269! load imb.: force 10.0% pme mesh/force 1.142 Step Time 11793000 23586.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36045e+03 2.44076e+04 1.77855e+04 1.51519e+02 3.47494e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65782e+04 -2.55523e+03 -2.58884e+05 6.51719e+02 -1.44030e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51172e+04 -8.89125e+04 3.61082e+05 2.95019e+02 -3.01463e+02 Constr. rmsd 3.04714e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11793999 vol min/aver 0.230! load imb.: force 10.8% pme mesh/force 1.091 Step Time 11794000 23588.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49203e+03 2.46488e+04 1.78954e+04 1.73884e+02 3.35310e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61175e+04 -2.58652e+03 -2.58783e+05 6.54747e+02 -1.44034e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54335e+04 -8.86009e+04 3.61037e+05 2.96712e+02 -3.49392e+02 Constr. rmsd 2.94100e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11794999 vol min/aver 0.231! load imb.: force 10.4% pme mesh/force 1.142 Step Time 11795000 23590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49608e+03 2.47468e+04 1.78654e+04 1.83518e+02 3.48097e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64208e+04 -2.38468e+03 -2.58895e+05 6.62869e+02 -1.43424e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54071e+04 -8.80166e+04 3.61010e+05 2.96571e+02 2.37692e+01 Constr. rmsd 2.87582e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11795999 vol min/aver 0.229! load imb.: force 9.8% pme mesh/force 1.105 Step Time 11796000 23592.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51690e+03 2.43753e+04 1.77971e+04 1.62367e+02 3.49873e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63181e+04 -2.08680e+03 -2.59520e+05 6.18939e+02 -1.44319e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47384e+04 -8.95810e+04 3.61139e+05 2.92991e+02 2.36518e+02 Constr. rmsd 2.94259e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11796999 vol min/aver 0.245! load imb.: force 9.0% pme mesh/force 1.150 Step Time 11797000 23594.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56747e+03 2.41475e+04 1.79382e+04 2.19827e+02 3.48424e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61064e+04 -2.63681e+03 -2.58440e+05 6.12763e+02 -1.44001e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50034e+04 -8.89973e+04 3.61262e+05 2.94410e+02 3.39083e+01 Constr. rmsd 2.98268e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 11797999 vol min/aver 0.254! load imb.: force 13.7% pme mesh/force 1.136 Step Time 11798000 23596.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43985e+03 2.42359e+04 1.79443e+04 1.50970e+02 3.51591e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64795e+04 -2.13024e+03 -2.59845e+05 6.31738e+02 -1.44577e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59143e+04 -8.86631e+04 3.61270e+05 2.99285e+02 -3.00771e+01 Constr. rmsd 2.93249e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11798999 vol min/aver 0.264! load imb.: force 11.8% pme mesh/force 1.095 Step Time 11799000 23598.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36345e+03 2.40454e+04 1.78342e+04 1.81961e+02 3.56232e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63298e+04 -1.60820e+03 -2.60563e+05 6.35284e+02 -1.45219e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46817e+04 -9.05375e+04 3.61329e+05 2.92688e+02 -1.19134e+02 Constr. rmsd 3.00264e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11799999 vol min/aver 0.253! load imb.: force 9.1% pme mesh/force 1.132 Step Time 11800000 23600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34829e+03 2.39489e+04 1.76126e+04 1.72970e+02 3.35254e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63927e+04 -1.69112e+03 -2.60221e+05 5.90887e+02 -1.45494e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49759e+04 -9.05178e+04 3.61351e+05 2.94263e+02 -9.92406e+01 Constr. rmsd 2.91257e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 11800999 vol min/aver 0.248! load imb.: force 11.8% pme mesh/force 1.087 Step Time 11801000 23602.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43932e+03 2.42869e+04 1.77777e+04 1.78834e+02 3.40728e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62466e+04 -2.34299e+03 -2.59022e+05 5.93428e+02 -1.44435e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48092e+04 -8.96255e+04 3.61270e+05 2.93370e+02 -2.24741e+02 Constr. rmsd 3.03847e-06 DD step 11801999 vol min/aver 0.246 load imb.: force 9.7% pme mesh/force 1.109 Step Time 11802000 23604.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35991e+03 2.41289e+04 1.79209e+04 1.99472e+02 3.50236e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62224e+04 -2.14190e+03 -2.59633e+05 6.01974e+02 -1.44839e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57729e+04 -8.90658e+04 3.61356e+05 2.98528e+02 -2.34083e+02 Constr. rmsd 3.10238e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11802999 vol min/aver 0.255! load imb.: force 12.2% pme mesh/force 1.075 Step Time 11803000 23606.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47134e+03 2.45477e+04 1.79053e+04 1.67308e+02 3.43486e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63501e+04 -2.47455e+03 -2.59257e+05 6.34417e+02 -1.44220e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51952e+04 -8.90250e+04 3.61425e+05 2.95437e+02 -1.93329e+01 Constr. rmsd 2.92908e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11803999 vol min/aver 0.263! load imb.: force 8.9% pme mesh/force 1.109 Step Time 11804000 23608.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53587e+03 2.41675e+04 1.78909e+04 1.70199e+02 3.45753e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65012e+04 -1.98211e+03 -2.59111e+05 6.43632e+02 -1.43727e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51735e+04 -8.85530e+04 3.61418e+05 2.95321e+02 -1.27788e+02 Constr. rmsd 2.97102e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11804999 vol min/aver 0.262! load imb.: force 19.8% pme mesh/force 1.032 Step Time 11805000 23610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42341e+03 2.43962e+04 1.77883e+04 1.60813e+02 3.41447e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64296e+04 -1.69042e+03 -2.59395e+05 6.54464e+02 -1.43818e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48821e+04 -8.89358e+04 3.61482e+05 2.93760e+02 5.37982e+02 Constr. rmsd 2.96652e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11805999 vol min/aver 0.249! load imb.: force 14.3% pme mesh/force 1.107 Step Time 11806000 23612.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41690e+03 2.42114e+04 1.79623e+04 1.84854e+02 3.43312e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62228e+04 -2.69991e+03 -2.58492e+05 6.35417e+02 -1.44125e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51174e+04 -8.90077e+04 3.61450e+05 2.95020e+02 -1.17674e+02 Constr. rmsd 2.93031e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11806999 vol min/aver 0.232! load imb.: force 11.2% pme mesh/force 1.126 Step Time 11807000 23614.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56998e+03 2.44059e+04 1.79034e+04 1.80450e+02 3.43080e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60751e+04 -2.50917e+03 -2.59224e+05 6.40608e+02 -1.44527e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55674e+04 -8.89599e+04 3.61537e+05 2.97428e+02 -2.19967e+02 Constr. rmsd 3.03573e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11807999 vol min/aver 0.236! load imb.: force 10.2% pme mesh/force 1.168 Step Time 11808000 23616.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42606e+03 2.45562e+04 1.79462e+04 1.86625e+02 3.41823e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61939e+04 -2.30285e+03 -2.59054e+05 6.61744e+02 -1.43968e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54066e+04 -8.85618e+04 3.61557e+05 2.96568e+02 8.89512e+00 Constr. rmsd 2.99843e-06 DD step 11808999 vol min/aver 0.242 load imb.: force 9.6% pme mesh/force 1.136 Step Time 11809000 23618.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57688e+03 2.47354e+04 1.79492e+04 1.85268e+02 3.43330e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61379e+04 -2.47185e+03 -2.59200e+05 5.90185e+02 -1.44063e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51166e+04 -8.89467e+04 3.61727e+05 2.95016e+02 -2.08888e+02 Constr. rmsd 2.93523e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11809999 vol min/aver 0.229! load imb.: force 14.9% pme mesh/force 1.048 Step Time 11810000 23620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51153e+03 2.41950e+04 1.78228e+04 1.84653e+02 3.38732e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64800e+04 -2.46839e+03 -2.59267e+05 6.32908e+02 -1.44521e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56924e+04 -8.88285e+04 3.61675e+05 2.98098e+02 -1.51480e+02 Constr. rmsd 2.97542e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11810999 vol min/aver 0.247! load imb.: force 9.4% pme mesh/force 1.122 Step Time 11811000 23622.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59478e+03 2.45912e+04 1.79373e+04 1.86458e+02 3.49987e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62601e+04 -3.06193e+03 -2.58263e+05 6.04192e+02 -1.43651e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49113e+04 -8.87396e+04 3.61746e+05 2.93917e+02 -1.90121e+02 Constr. rmsd 2.92358e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11811999 vol min/aver 0.255! load imb.: force 10.6% pme mesh/force 1.140 Step Time 11812000 23624.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68701e+03 2.43786e+04 1.79392e+04 1.46864e+02 3.28117e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60171e+04 -2.07564e+03 -2.59347e+05 6.20434e+02 -1.44352e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51546e+04 -8.91974e+04 3.61699e+05 2.95219e+02 -3.76831e+02 Constr. rmsd 3.02687e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 11812999 vol min/aver 0.257! load imb.: force 15.1% pme mesh/force 1.113 Step Time 11813000 23626.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51123e+03 2.42823e+04 1.79175e+04 1.61288e+02 3.34703e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61110e+04 -2.14419e+03 -2.59650e+05 6.33137e+02 -1.44830e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58794e+04 -8.89511e+04 3.61898e+05 2.99099e+02 1.44551e+02 Constr. rmsd 3.09672e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11813999 vol min/aver 0.263! load imb.: force 9.8% pme mesh/force 1.113 Step Time 11814000 23628.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38863e+03 2.39845e+04 1.79733e+04 1.76407e+02 3.44726e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62130e+04 -2.52918e+03 -2.59350e+05 6.27182e+02 -1.45069e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51754e+04 -8.98932e+04 3.61878e+05 2.95331e+02 -1.14477e+02 Constr. rmsd 3.02580e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 11814999 vol min/aver 0.271! load imb.: force 10.1% pme mesh/force 1.125 Step Time 11815000 23630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49690e+03 2.37579e+04 1.77835e+04 1.83389e+02 3.38558e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62827e+04 -2.47383e+03 -2.59258e+05 6.18175e+02 -1.45223e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50876e+04 -9.01358e+04 3.61805e+05 2.94860e+02 1.92707e+02 Constr. rmsd 3.06675e-06 DD step 11815999 vol min/aver 0.257 load imb.: force 11.1% pme mesh/force 1.107 Step Time 11816000 23632.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53835e+03 2.43183e+04 1.79248e+04 2.19397e+02 3.47235e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59296e+04 -2.79951e+03 -2.59052e+05 6.14254e+02 -1.44834e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45984e+04 -9.02357e+04 3.61848e+05 2.92242e+02 -1.53918e+02 Constr. rmsd 2.92760e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11816999 vol min/aver 0.268! load imb.: force 9.2% pme mesh/force 1.139 Step Time 11817000 23634.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54121e+03 2.44463e+04 1.78083e+04 1.76567e+02 3.43944e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60377e+04 -2.48526e+03 -2.59790e+05 6.25018e+02 -1.45201e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48472e+04 -9.03538e+04 3.62087e+05 2.93574e+02 2.03574e+01 Constr. rmsd 2.90254e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11817999 vol min/aver 0.272! load imb.: force 10.6% pme mesh/force 1.115 Step Time 11818000 23636.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60251e+03 2.44706e+04 1.78592e+04 1.52118e+02 3.43492e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61083e+04 -2.42866e+03 -2.59277e+05 5.64583e+02 -1.44513e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44934e+04 -9.00201e+04 3.62218e+05 2.91680e+02 -2.51752e+02 Constr. rmsd 2.95190e-06 DD step 11818999 vol min/aver 0.268 load imb.: force 8.2% pme mesh/force 1.110 Step Time 11819000 23638.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49123e+03 2.44244e+04 1.80435e+04 2.16749e+02 3.35672e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57412e+04 -2.26344e+03 -2.58992e+05 6.11727e+02 -1.44370e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43086e+04 -9.00613e+04 3.62272e+05 2.90691e+02 -9.59444e+01 Constr. rmsd 2.93512e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 11819999 vol min/aver 0.273! load imb.: force 8.5% pme mesh/force 1.106 Step Time 11820000 23640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58290e+03 2.41421e+04 1.78321e+04 1.76052e+02 3.32577e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59220e+04 -2.39289e+03 -2.59883e+05 6.10794e+02 -1.45684e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.40115e+04 -9.16722e+04 3.62293e+05 2.89101e+02 -3.97185e+01 Constr. rmsd 2.90983e-06 DD step 11820999 vol min/aver 0.258 load imb.: force 8.1% pme mesh/force 1.151 Step Time 11821000 23642.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52035e+03 2.47337e+04 1.76597e+04 1.82173e+02 3.31726e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62039e+04 -2.64885e+03 -2.59449e+05 6.41618e+02 -1.44839e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45086e+04 -9.03309e+04 3.62204e+05 2.91761e+02 -6.71134e+02 Constr. rmsd 2.86075e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11821999 vol min/aver 0.262! load imb.: force 10.9% pme mesh/force 1.117 Step Time 11822000 23644.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68252e+03 2.46058e+04 1.79424e+04 1.52411e+02 3.37955e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59751e+04 -1.64040e+03 -2.60021e+05 5.94401e+02 -1.44329e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48231e+04 -8.95059e+04 3.62237e+05 2.93445e+02 -1.56673e+00 Constr. rmsd 2.90298e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11822999 vol min/aver 0.267! load imb.: force 10.4% pme mesh/force 1.138 Step Time 11823000 23646.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36828e+03 2.43017e+04 1.80615e+04 1.78822e+02 3.39280e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60740e+04 -2.11854e+03 -2.59684e+05 5.99014e+02 -1.44827e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55523e+04 -8.92744e+04 3.62297e+05 2.97348e+02 6.19485e+01 Constr. rmsd 3.01518e-06 DD step 11823999 vol min/aver 0.254 load imb.: force 10.0% pme mesh/force 1.129 Step Time 11824000 23648.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50551e+03 2.45827e+04 1.79588e+04 1.99890e+02 3.55081e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61906e+04 -3.14620e+03 -2.58731e+05 6.28057e+02 -1.44261e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62688e+04 -8.79917e+04 3.62499e+05 3.01183e+02 8.25492e+01 Constr. rmsd 3.06077e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11824999 vol min/aver 0.233! load imb.: force 8.5% pme mesh/force 1.134 Step Time 11825000 23650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.73749e+03 2.40671e+04 1.76341e+04 1.89753e+02 3.48049e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60717e+04 -2.35782e+03 -2.59409e+05 6.19716e+02 -1.44966e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53858e+04 -8.95805e+04 3.62289e+05 2.96457e+02 -1.65872e+02 Constr. rmsd 2.88688e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11825999 vol min/aver 0.246! load imb.: force 14.6% pme mesh/force 1.090 Step Time 11826000 23652.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35117e+03 2.43238e+04 1.78885e+04 1.53386e+02 3.35738e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60878e+04 -2.17853e+03 -2.59466e+05 6.07767e+02 -1.44874e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61776e+04 -8.86966e+04 3.62353e+05 3.00695e+02 4.77907e+02 Constr. rmsd 2.99526e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11826999 vol min/aver 0.249! load imb.: force 15.8% pme mesh/force 1.127 Step Time 11827000 23654.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59378e+03 2.45689e+04 1.79011e+04 1.98038e+02 3.55022e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63248e+04 -2.63599e+03 -2.58377e+05 6.00877e+02 -1.43276e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54384e+04 -8.78372e+04 3.62359e+05 2.96738e+02 9.27011e+01 Constr. rmsd 3.11392e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11827999 vol min/aver 0.271! load imb.: force 10.6% pme mesh/force 1.092 Step Time 11828000 23656.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50852e+03 2.48624e+04 1.77093e+04 1.71748e+02 3.38321e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61689e+04 -2.42770e+03 -2.59219e+05 6.29031e+02 -1.44213e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55181e+04 -8.86949e+04 3.62493e+05 2.97165e+02 1.88456e+02 Constr. rmsd 3.02548e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11828999 vol min/aver 0.268! load imb.: force 14.1% pme mesh/force 1.090 Step Time 11829000 23658.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51788e+03 2.49040e+04 1.77768e+04 2.37202e+02 3.40989e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61538e+04 -3.00164e+03 -2.57950e+05 6.05963e+02 -1.43346e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49326e+04 -8.84134e+04 3.62415e+05 2.94031e+02 -3.21979e+02 Constr. rmsd 3.05279e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11829999 vol min/aver 0.283! load imb.: force 11.8% pme mesh/force 1.099 Step Time 11830000 23660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53802e+03 2.43470e+04 1.78824e+04 1.88863e+02 3.51783e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62417e+04 -2.27999e+03 -2.58837e+05 6.25993e+02 -1.43775e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54463e+04 -8.83290e+04 3.62352e+05 2.96780e+02 -1.79568e+02 Constr. rmsd 3.08660e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11830999 vol min/aver 0.292! load imb.: force 11.2% pme mesh/force 1.073 Step Time 11831000 23662.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66266e+03 2.44356e+04 1.79062e+04 2.05047e+02 3.48082e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61257e+04 -2.86075e+03 -2.58301e+05 6.32424e+02 -1.43713e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45036e+04 -8.92095e+04 3.62342e+05 2.91735e+02 -7.93304e+02 Constr. rmsd 3.07148e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11831999 vol min/aver 0.293! load imb.: force 13.2% pme mesh/force 1.084 Step Time 11832000 23664.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50040e+03 2.41112e+04 1.78536e+04 2.10078e+02 3.44395e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62609e+04 -2.68661e+03 -2.57962e+05 6.19402e+02 -1.43649e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51720e+04 -8.84766e+04 3.62314e+05 2.95312e+02 -3.84350e+02 Constr. rmsd 3.03533e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11832999 vol min/aver 0.296! load imb.: force 13.4% pme mesh/force 1.112 Step Time 11833000 23666.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41904e+03 2.45398e+04 1.77939e+04 2.24165e+02 3.47372e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60254e+04 -2.48586e+03 -2.58020e+05 6.58191e+02 -1.43371e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60346e+04 -8.73366e+04 3.62391e+05 2.99929e+02 -1.58096e+02 Constr. rmsd 3.05390e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 11833999 vol min/aver 0.287! load imb.: force 9.7% pme mesh/force 1.098 Step Time 11834000 23668.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36947e+03 2.42773e+04 1.78881e+04 1.50821e+02 3.40551e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60168e+04 -2.80225e+03 -2.58467e+05 6.60579e+02 -1.44501e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54587e+04 -8.90420e+04 3.62307e+05 2.96847e+02 -2.95563e+02 Constr. rmsd 3.05740e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11834999 vol min/aver 0.301! load imb.: force 10.8% pme mesh/force 1.105 Step Time 11835000 23670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41771e+03 2.42639e+04 1.77962e+04 1.94158e+02 3.46557e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62489e+04 -2.18344e+03 -2.58951e+05 6.37538e+02 -1.44110e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49269e+04 -8.91835e+04 3.62350e+05 2.94000e+02 -3.71934e+02 Constr. rmsd 3.07180e-06 DD step 11835999 vol min/aver 0.295 load imb.: force 8.9% pme mesh/force 1.097 Step Time 11836000 23672.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33145e+03 2.40877e+04 1.78499e+04 1.70572e+02 3.49572e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62656e+04 -2.53800e+03 -2.59412e+05 6.73842e+02 -1.45075e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46413e+04 -9.04336e+04 3.62333e+05 2.92471e+02 -8.35195e+01 Constr. rmsd 2.98705e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 11836999 vol min/aver 0.283! load imb.: force 10.3% pme mesh/force 1.104 Step Time 11837000 23674.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50415e+03 2.43400e+04 1.77924e+04 1.86259e+02 3.43940e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61782e+04 -2.70129e+03 -2.58709e+05 6.37529e+02 -1.44332e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49211e+04 -8.94114e+04 3.62538e+05 2.93969e+02 -2.35455e+02 Constr. rmsd 2.98516e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11837999 vol min/aver 0.289! load imb.: force 12.7% pme mesh/force 1.052 Step Time 11838000 23676.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58532e+03 2.42928e+04 1.79303e+04 2.25751e+02 3.44250e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58456e+04 -2.00093e+03 -2.59396e+05 6.71825e+02 -1.44403e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51672e+04 -8.92355e+04 3.62664e+05 2.95287e+02 1.10360e+02 Constr. rmsd 3.00976e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11838999 vol min/aver 0.291! load imb.: force 9.4% pme mesh/force 1.123 Step Time 11839000 23678.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31944e+03 2.46349e+04 1.80444e+04 2.31134e+02 3.46057e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60047e+04 -2.73096e+03 -2.58635e+05 6.03506e+02 -1.44067e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52932e+04 -8.87742e+04 3.62887e+05 2.95961e+02 1.38388e+02 Constr. rmsd 2.95137e-06 DD step 11839999 vol min/aver 0.301 load imb.: force 13.9% pme mesh/force 1.050 Step Time 11840000 23680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66419e+03 2.47864e+04 1.78272e+04 1.90256e+02 3.32794e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60803e+04 -2.54593e+03 -2.58506e+05 6.76365e+02 -1.43499e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48859e+04 -8.86134e+04 3.62906e+05 2.93781e+02 1.82417e+01 Constr. rmsd 2.92227e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11840999 vol min/aver 0.291! load imb.: force 9.5% pme mesh/force 1.130 Step Time 11841000 23682.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60305e+03 2.42171e+04 1.78593e+04 2.53435e+02 3.35121e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60051e+04 -2.64679e+03 -2.58514e+05 6.35013e+02 -1.44237e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47081e+04 -8.95290e+04 3.62921e+05 2.92829e+02 -3.42307e+02 Constr. rmsd 3.07144e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 11841999 vol min/aver 0.262! load imb.: force 10.0% pme mesh/force 1.069 Step Time 11842000 23684.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64554e+03 2.41838e+04 1.79279e+04 2.15200e+02 3.35833e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59961e+04 -2.44350e+03 -2.58993e+05 6.57944e+02 -1.44451e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49153e+04 -8.95361e+04 3.62955e+05 2.93938e+02 -2.08485e+02 Constr. rmsd 3.05689e-06 DD step 11842999 vol min/aver 0.272 load imb.: force 12.6% pme mesh/force 1.100 Step Time 11843000 23686.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64383e+03 2.44973e+04 1.78873e+04 2.36587e+02 3.48339e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60831e+04 -2.48087e+03 -2.59286e+05 6.30186e+02 -1.44305e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50367e+04 -8.92680e+04 3.63144e+05 2.94588e+02 -5.51141e+02 Constr. rmsd 2.88495e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11843999 vol min/aver 0.276! load imb.: force 12.7% pme mesh/force 1.115 Step Time 11844000 23688.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57755e+03 2.41596e+04 1.76799e+04 1.77818e+02 3.41979e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61678e+04 -2.96618e+03 -2.58342e+05 5.86487e+02 -1.44540e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57088e+04 -8.88308e+04 3.63060e+05 2.98186e+02 -2.86320e+02 Constr. rmsd 3.04564e-06 DD step 11844999 vol min/aver 0.269 load imb.: force 9.9% pme mesh/force 1.133 Step Time 11845000 23690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53502e+03 2.43286e+04 1.80202e+04 1.86603e+02 3.40334e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62287e+04 -2.35219e+03 -2.60021e+05 6.28742e+02 -1.45042e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50449e+04 -8.99975e+04 3.63172e+05 2.94632e+02 -1.20983e+02 Constr. rmsd 3.03778e-06 DD step 11845999 vol min/aver 0.281 load imb.: force 13.3% pme mesh/force 1.107 Step Time 11846000 23692.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30435e+03 2.40459e+04 1.78772e+04 1.86995e+02 3.39028e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56702e+04 -2.70264e+03 -2.58967e+05 6.43335e+02 -1.45551e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46358e+04 -9.09153e+04 3.63025e+05 2.92442e+02 -3.13049e+02 Constr. rmsd 2.96674e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11846999 vol min/aver 0.282! load imb.: force 9.3% pme mesh/force 1.098 Step Time 11847000 23694.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57318e+03 2.42452e+04 1.80010e+04 1.96201e+02 3.43184e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58906e+04 -2.27372e+03 -2.59194e+05 5.79814e+02 -1.44550e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46333e+04 -8.99166e+04 3.63080e+05 2.92429e+02 -9.10842e+01 Constr. rmsd 3.01426e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11847999 vol min/aver 0.256! load imb.: force 10.3% pme mesh/force 1.113 Step Time 11848000 23696.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44876e+03 2.40260e+04 1.80645e+04 1.83444e+02 3.45132e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59743e+04 -2.23658e+03 -2.59762e+05 6.43596e+02 -1.45207e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50529e+04 -9.01540e+04 3.63279e+05 2.94675e+02 1.34040e+02 Constr. rmsd 2.90017e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11848999 vol min/aver 0.264! load imb.: force 11.5% pme mesh/force 1.115 Step Time 11849000 23698.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35515e+03 2.46738e+04 1.77446e+04 1.68430e+02 3.42702e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62771e+04 -1.98608e+03 -2.60186e+05 6.30693e+02 -1.44896e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45768e+04 -9.03188e+04 3.63499e+05 2.92127e+02 -1.48738e+01 Constr. rmsd 2.98296e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11849999 vol min/aver 0.259! load imb.: force 9.9% pme mesh/force 1.120 Step Time 11850000 23700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45769e+03 2.43298e+04 1.80043e+04 1.97503e+02 3.39067e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59128e+04 -2.33478e+03 -2.59419e+05 5.99754e+02 -1.44861e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52548e+04 -8.96066e+04 3.63472e+05 2.95756e+02 -2.72184e+02 Constr. rmsd 2.87437e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11850999 vol min/aver 0.259! load imb.: force 11.2% pme mesh/force 1.101 Step Time 11851000 23702.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56034e+03 2.42008e+04 1.78392e+04 1.73063e+02 3.52561e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57714e+04 -2.65357e+03 -2.58414e+05 6.02478e+02 -1.44394e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51018e+04 -8.92926e+04 3.63455e+05 2.94936e+02 5.39966e+02 Constr. rmsd 3.03809e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 11851999 vol min/aver 0.260! load imb.: force 8.8% pme mesh/force 1.119 Step Time 11852000 23704.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58075e+03 2.42133e+04 1.78585e+04 2.04530e+02 3.33278e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59762e+04 -2.75261e+03 -2.57945e+05 6.23048e+02 -1.43909e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53308e+04 -8.85781e+04 3.63510e+05 2.96162e+02 9.31822e+01 Constr. rmsd 3.08107e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11852999 vol min/aver 0.254! load imb.: force 10.5% pme mesh/force 1.113 Step Time 11853000 23706.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63209e+03 2.49645e+04 1.79226e+04 2.10535e+02 3.41169e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58576e+04 -2.73212e+03 -2.58413e+05 6.21294e+02 -1.43525e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57201e+04 -8.78045e+04 3.63637e+05 2.98246e+02 -3.61859e+02 Constr. rmsd 2.95537e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11853999 vol min/aver 0.243! load imb.: force 11.4% pme mesh/force 1.098 Step Time 11854000 23708.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39091e+03 2.46389e+04 1.79413e+04 1.95048e+02 3.55509e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60153e+04 -2.34105e+03 -2.58687e+05 6.33800e+02 -1.43658e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50638e+04 -8.85941e+04 3.63537e+05 2.94733e+02 3.06846e+02 Constr. rmsd 2.91265e-06 DD step 11854999 vol min/aver 0.247 load imb.: force 11.2% pme mesh/force 1.153 Step Time 11855000 23710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56078e+03 2.41181e+04 1.79028e+04 1.71125e+02 3.40470e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59977e+04 -1.22675e+03 -2.60067e+05 5.69848e+02 -1.44569e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52123e+04 -8.93567e+04 3.63586e+05 2.95528e+02 -1.33766e+02 Constr. rmsd 2.96598e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11855999 vol min/aver 0.245! load imb.: force 9.8% pme mesh/force 1.100 Step Time 11856000 23712.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58889e+03 2.44417e+04 1.78875e+04 1.87675e+02 3.48664e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61365e+04 -3.00965e+03 -2.58592e+05 6.27464e+02 -1.44246e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51765e+04 -8.90691e+04 3.63510e+05 2.95337e+02 -2.14501e+02 Constr. rmsd 2.87809e-06 DD step 11856999 vol min/aver 0.252 load imb.: force 10.3% pme mesh/force 1.092 Step Time 11857000 23714.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48458e+03 2.45365e+04 1.80737e+04 2.14177e+02 3.49480e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60978e+04 -2.62556e+03 -2.58118e+05 6.20737e+02 -1.43222e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62019e+04 -8.70197e+04 3.63549e+05 3.00825e+02 3.10653e+02 Constr. rmsd 3.02623e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11857999 vol min/aver 0.251! load imb.: force 17.0% pme mesh/force 1.047 Step Time 11858000 23716.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36455e+03 2.47992e+04 1.79150e+04 1.89395e+02 3.44338e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59009e+04 -2.87150e+03 -2.57279e+05 6.50876e+02 -1.42887e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57481e+04 -8.71393e+04 3.63661e+05 2.98396e+02 4.52923e+02 Constr. rmsd 3.11652e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11858999 vol min/aver 0.277! load imb.: force 11.2% pme mesh/force 1.109 Step Time 11859000 23718.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45578e+03 2.43295e+04 1.79022e+04 1.90511e+02 3.51096e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60929e+04 -2.51239e+03 -2.58353e+05 6.31917e+02 -1.43751e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54496e+04 -8.83015e+04 3.63627e+05 2.96798e+02 4.26865e+02 Constr. rmsd 3.02277e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 11859999 vol min/aver 0.281! load imb.: force 10.4% pme mesh/force 1.135 Step Time 11860000 23720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50353e+03 2.46918e+04 1.78184e+04 1.59045e+02 3.46959e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59865e+04 -2.43000e+03 -2.58252e+05 6.17305e+02 -1.43436e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56126e+04 -8.78235e+04 3.63635e+05 2.97671e+02 -1.86928e+02 Constr. rmsd 3.02335e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11860999 vol min/aver 0.273! load imb.: force 9.6% pme mesh/force 1.149 Step Time 11861000 23722.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52547e+03 2.44265e+04 1.78826e+04 1.62002e+02 3.45940e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59189e+04 -2.21783e+03 -2.57755e+05 6.19857e+02 -1.42978e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54835e+04 -8.74941e+04 3.63419e+05 2.96980e+02 -3.70918e+02 Constr. rmsd 2.96823e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11861999 vol min/aver 0.287! load imb.: force 11.0% pme mesh/force 1.101 Step Time 11862000 23724.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50153e+03 2.42411e+04 1.78961e+04 2.09989e+02 3.44716e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59039e+04 -2.33433e+03 -2.58090e+05 6.60022e+02 -1.43564e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53817e+04 -8.81825e+04 3.63571e+05 2.96435e+02 -1.99790e+02 Constr. rmsd 2.98814e-06 DD step 11862999 vol min/aver 0.295 load imb.: force 12.2% pme mesh/force 1.109 Step Time 11863000 23726.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46688e+03 2.42924e+04 1.79016e+04 2.14825e+02 3.36129e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58307e+04 -2.37607e+03 -2.58513e+05 6.08026e+02 -1.44213e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54168e+04 -8.87963e+04 3.63638e+05 2.96622e+02 -1.41912e+02 Constr. rmsd 3.02936e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11863999 vol min/aver 0.294! load imb.: force 10.7% pme mesh/force 1.135 Step Time 11864000 23728.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30233e+03 2.43752e+04 1.81011e+04 1.85559e+02 3.41247e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55897e+04 -2.32956e+03 -2.58048e+05 6.88244e+02 -1.43723e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52202e+04 -8.85030e+04 3.63737e+05 2.95570e+02 5.44498e+01 Constr. rmsd 3.16187e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11864999 vol min/aver 0.293! load imb.: force 11.1% pme mesh/force 1.137 Step Time 11865000 23730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33830e+03 2.42448e+04 1.80954e+04 2.56973e+02 3.42279e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56491e+04 -2.39276e+03 -2.58721e+05 6.06765e+02 -1.44500e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57280e+04 -8.87720e+04 3.63787e+05 2.98288e+02 1.70013e+02 Constr. rmsd 2.95449e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11865999 vol min/aver 0.293! load imb.: force 11.1% pme mesh/force 1.140 Step Time 11866000 23732.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52618e+03 2.42855e+04 1.80790e+04 2.37012e+02 3.54684e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57267e+04 -2.17183e+03 -2.58169e+05 6.32385e+02 -1.43308e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61147e+04 -8.71929e+04 3.63799e+05 3.00358e+02 -1.20454e+02 Constr. rmsd 2.95646e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11866999 vol min/aver 0.283! load imb.: force 9.8% pme mesh/force 1.161 Step Time 11867000 23734.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45129e+03 2.43731e+04 1.82163e+04 1.71059e+02 3.46224e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56355e+04 -2.20706e+03 -2.58163e+05 6.15901e+02 -1.43444e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56624e+04 -8.77818e+04 3.63919e+05 2.97937e+02 4.21094e+01 Constr. rmsd 3.02200e-06 DD step 11867999 vol min/aver 0.293 load imb.: force 10.2% pme mesh/force 1.131 Step Time 11868000 23736.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55581e+03 2.42423e+04 1.80269e+04 2.04072e+02 3.42288e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58449e+04 -2.07098e+03 -2.59000e+05 6.03849e+02 -1.44171e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52642e+04 -8.89064e+04 3.64104e+05 2.95806e+02 -1.85352e+02 Constr. rmsd 2.99900e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 11868999 vol min/aver 0.298! load imb.: force 10.9% pme mesh/force 1.124 Step Time 11869000 23738.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56365e+03 2.39938e+04 1.79577e+04 2.00608e+02 3.52347e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58580e+04 -2.22099e+03 -2.58948e+05 6.24264e+02 -1.44447e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53229e+04 -8.91244e+04 3.64130e+05 2.96120e+02 4.71273e+02 Constr. rmsd 2.95058e-06 DD step 11869999 vol min/aver 0.280 load imb.: force 10.3% pme mesh/force 1.116 Step Time 11870000 23740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69475e+03 2.40045e+04 1.79053e+04 1.78105e+02 3.30966e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56388e+04 -2.80937e+03 -2.58535e+05 6.18712e+02 -1.44994e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47971e+04 -9.01972e+04 3.64279e+05 2.93305e+02 -1.85104e+02 Constr. rmsd 2.94795e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11870999 vol min/aver 0.290! load imb.: force 10.9% pme mesh/force 1.115 Step Time 11871000 23742.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43233e+03 2.43129e+04 1.78983e+04 1.47222e+02 3.39640e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58579e+04 -2.66697e+03 -2.58302e+05 6.65687e+02 -1.44258e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52038e+04 -8.90541e+04 3.64301e+05 2.95482e+02 -1.08422e+02 Constr. rmsd 3.07019e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 11871999 vol min/aver 0.297! load imb.: force 9.3% pme mesh/force 1.125 Step Time 11872000 23744.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53838e+03 2.40446e+04 1.80861e+04 1.45557e+02 3.51470e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59321e+04 -2.16299e+03 -2.59293e+05 6.25529e+02 -1.44569e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49723e+04 -8.95962e+04 3.64371e+05 2.94243e+02 2.72518e+02 Constr. rmsd 3.08352e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11872999 vol min/aver 0.289! load imb.: force 11.3% pme mesh/force 1.101 Step Time 11873000 23746.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47744e+03 2.43764e+04 1.79210e+04 1.76604e+02 3.56109e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60939e+04 -2.74575e+03 -2.58672e+05 6.27689e+02 -1.44183e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49008e+04 -8.92827e+04 3.64421e+05 2.93861e+02 3.81535e+02 Constr. rmsd 3.05873e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11873999 vol min/aver 0.291! load imb.: force 12.6% pme mesh/force 1.111 Step Time 11874000 23748.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38120e+03 2.42190e+04 1.78875e+04 1.86380e+02 3.45105e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59417e+04 -2.30590e+03 -2.59089e+05 6.21064e+02 -1.44707e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51986e+04 -8.95088e+04 3.64303e+05 2.95454e+02 -3.14098e+00 Constr. rmsd 3.06179e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 11874999 vol min/aver 0.298! load imb.: force 11.5% pme mesh/force 1.139 Step Time 11875000 23750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63628e+03 2.44747e+04 1.79513e+04 1.93324e+02 3.45006e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60415e+04 -1.99318e+03 -2.59319e+05 6.11924e+02 -1.43953e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60110e+04 -8.79416e+04 3.64416e+05 2.99803e+02 -5.59123e+00 Constr. rmsd 2.94681e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 11875999 vol min/aver 0.295! load imb.: force 10.7% pme mesh/force 1.112 Step Time 11876000 23752.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56723e+03 2.44832e+04 1.80581e+04 1.71014e+02 3.35189e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59151e+04 -2.84401e+03 -2.58382e+05 6.36343e+02 -1.44043e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50008e+04 -8.90421e+04 3.64392e+05 2.94396e+02 -7.22252e+01 Constr. rmsd 2.95151e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11876999 vol min/aver 0.293! load imb.: force 8.9% pme mesh/force 1.113 Step Time 11877000 23754.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53314e+03 2.43938e+04 1.79814e+04 1.99968e+02 3.43866e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59982e+04 -2.75678e+03 -2.57711e+05 6.36714e+02 -1.43285e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51291e+04 -8.81563e+04 3.64460e+05 2.95083e+02 -2.81150e+01 Constr. rmsd 2.98626e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11877999 vol min/aver 0.296! load imb.: force 10.1% pme mesh/force 1.092 Step Time 11878000 23756.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52192e+03 2.43634e+04 1.80234e+04 1.80398e+02 3.49367e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57899e+04 -2.67000e+03 -2.57961e+05 6.36955e+02 -1.43621e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60565e+04 -8.75649e+04 3.64400e+05 3.00047e+02 -5.72418e+01 Constr. rmsd 3.18888e-06 DD step 11878999 vol min/aver 0.286 load imb.: force 13.5% pme mesh/force 1.100 Step Time 11879000 23758.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51462e+03 2.46269e+04 1.80663e+04 2.05201e+02 3.53386e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56253e+04 -2.74459e+03 -2.57116e+05 6.70981e+02 -1.42618e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64354e+04 -8.61823e+04 3.64306e+05 3.02074e+02 2.12274e+02 Constr. rmsd 3.07450e-06 DD step 11879999 vol min/aver 0.288 load imb.: force 8.9% pme mesh/force 1.089 Step Time 11880000 23760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49517e+03 2.43501e+04 1.81387e+04 1.60601e+02 3.47996e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56864e+04 -2.98584e+03 -2.57854e+05 6.50019e+02 -1.43878e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58809e+04 -8.79976e+04 3.64468e+05 2.99107e+02 -1.43782e+02 Constr. rmsd 3.00707e-06 DD step 11880999 vol min/aver 0.297 load imb.: force 10.2% pme mesh/force 1.089 Step Time 11881000 23762.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44744e+03 2.40450e+04 1.80081e+04 1.87139e+02 3.31500e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56405e+04 -2.26525e+03 -2.57953e+05 6.17652e+02 -1.43957e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54483e+04 -8.85087e+04 3.64451e+05 2.96791e+02 3.33058e+02 Constr. rmsd 3.02143e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11881999 vol min/aver 0.288! load imb.: force 13.0% pme mesh/force 1.080 Step Time 11882000 23764.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40806e+03 2.41877e+04 1.80697e+04 1.92446e+02 3.47001e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57720e+04 -2.32165e+03 -2.59034e+05 6.10582e+02 -1.44645e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60703e+04 -8.85744e+04 3.64511e+05 3.00120e+02 -3.90949e+01 Constr. rmsd 3.12385e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11882999 vol min/aver 0.267! load imb.: force 10.9% pme mesh/force 1.068 Step Time 11883000 23766.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50141e+03 2.41733e+04 1.79182e+04 1.66509e+02 3.50373e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59027e+04 -2.62399e+03 -2.58482e+05 6.13299e+02 -1.44327e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47878e+04 -8.95391e+04 3.64682e+05 2.93256e+02 9.71995e+00 Constr. rmsd 2.90775e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11883999 vol min/aver 0.270! load imb.: force 11.7% pme mesh/force 1.100 Step Time 11884000 23768.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44787e+03 2.42857e+04 1.80705e+04 2.30623e+02 3.40278e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55056e+04 -3.30420e+03 -2.57964e+05 6.13266e+02 -1.44712e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47812e+04 -8.99307e+04 3.64831e+05 2.93220e+02 -3.00591e+01 Constr. rmsd 2.95796e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11884999 vol min/aver 0.285! load imb.: force 10.8% pme mesh/force 1.122 Step Time 11885000 23770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41369e+03 2.43149e+04 1.80616e+04 2.13439e+02 3.51904e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58014e+04 -2.68124e+03 -2.59034e+05 6.16016e+02 -1.44775e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44024e+04 -9.03726e+04 3.64971e+05 2.91193e+02 1.12012e+02 Constr. rmsd 2.90888e-06 DD step 11885999 vol min/aver 0.282 load imb.: force 10.3% pme mesh/force 1.092 Step Time 11886000 23772.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23061e+03 2.42639e+04 1.80822e+04 2.13956e+02 3.43219e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55728e+04 -2.12839e+03 -2.59351e+05 6.06556e+02 -1.45077e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51010e+04 -8.99759e+04 3.64841e+05 2.94932e+02 2.88512e+02 Constr. rmsd 3.03679e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 11886999 vol min/aver 0.290! load imb.: force 9.1% pme mesh/force 1.118 Step Time 11887000 23774.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61028e+03 2.43587e+04 1.77169e+04 2.01602e+02 3.39866e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59448e+04 -1.88000e+03 -2.59695e+05 6.35182e+02 -1.44709e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51889e+04 -8.95198e+04 3.64929e+05 2.95403e+02 -1.49368e+02 Constr. rmsd 3.09127e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11887999 vol min/aver 0.287! load imb.: force 11.9% pme mesh/force 1.138 Step Time 11888000 23776.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50614e+03 2.45062e+04 1.78017e+04 1.90931e+02 3.37135e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59585e+04 -2.51772e+03 -2.59305e+05 6.01736e+02 -1.44886e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60119e+04 -8.88739e+04 3.64882e+05 2.99808e+02 -5.63806e+02 Constr. rmsd 2.95110e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11888999 vol min/aver 0.288! load imb.: force 10.4% pme mesh/force 1.119 Step Time 11889000 23778.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34030e+03 2.44324e+04 1.79806e+04 1.91199e+02 3.35979e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54816e+04 -2.74620e+03 -2.58346e+05 6.03256e+02 -1.44703e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57943e+04 -8.89091e+04 3.65022e+05 2.98643e+02 5.86238e+01 Constr. rmsd 3.08605e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11889999 vol min/aver 0.295! load imb.: force 10.8% pme mesh/force 1.109 Step Time 11890000 23780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46516e+03 2.44087e+04 1.80457e+04 2.15817e+02 3.51174e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57464e+04 -2.45952e+03 -2.58828e+05 5.89718e+02 -1.44304e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49226e+04 -8.93812e+04 3.65220e+05 2.93978e+02 2.26891e+02 Constr. rmsd 2.95569e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11890999 vol min/aver 0.320! load imb.: force 10.6% pme mesh/force 1.098 Step Time 11891000 23782.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56879e+03 2.45552e+04 1.79229e+04 1.71279e+02 3.52131e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58171e+04 -2.55573e+03 -2.58910e+05 6.32776e+02 -1.44277e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54366e+04 -8.88402e+04 3.65170e+05 2.96728e+02 4.03505e+02 Constr. rmsd 3.00221e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11891999 vol min/aver 0.314! load imb.: force 7.9% pme mesh/force 1.093 Step Time 11892000 23784.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55725e+03 2.48468e+04 1.79175e+04 1.83842e+02 3.36622e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56653e+04 -2.42967e+03 -2.59135e+05 6.37962e+02 -1.44390e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51122e+04 -8.92777e+04 3.65200e+05 2.94992e+02 1.19048e+02 Constr. rmsd 2.87548e-06 DD step 11892999 vol min/aver 0.310 load imb.: force 12.2% pme mesh/force 1.098 Step Time 11893000 23786.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34377e+03 2.44800e+04 1.79546e+04 1.57692e+02 3.41678e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58436e+04 -2.51267e+03 -2.58967e+05 5.87830e+02 -1.44696e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45153e+04 -9.01805e+04 3.65233e+05 2.91797e+02 2.63666e+02 Constr. rmsd 2.91946e-06 DD step 11893999 vol min/aver 0.318 load imb.: force 9.9% pme mesh/force 1.111 Step Time 11894000 23788.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36443e+03 2.41907e+04 1.77521e+04 2.13608e+02 3.55115e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58283e+04 -2.15377e+03 -2.59193e+05 5.76206e+02 -1.44870e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51996e+04 -8.96709e+04 3.65191e+05 2.95460e+02 3.29735e+02 Constr. rmsd 3.00334e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11894999 vol min/aver 0.328! load imb.: force 11.8% pme mesh/force 1.110 Step Time 11895000 23790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59444e+03 2.42259e+04 1.80029e+04 1.63822e+02 3.45231e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59847e+04 -2.65164e+03 -2.58648e+05 6.60370e+02 -1.44215e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55482e+04 -8.86667e+04 3.65112e+05 2.97326e+02 -1.46941e+01 Constr. rmsd 2.91134e-06 DD step 11895999 vol min/aver 0.331 load imb.: force 10.1% pme mesh/force 1.143 Step Time 11896000 23792.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38919e+03 2.43061e+04 1.79320e+04 1.74983e+02 3.42319e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57576e+04 -2.90577e+03 -2.57957e+05 6.64176e+02 -1.44216e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47364e+04 -8.94792e+04 3.64987e+05 2.92981e+02 1.16352e+02 Constr. rmsd 3.03522e-06 DD step 11896999 vol min/aver 0.320 load imb.: force 10.6% pme mesh/force 1.144 Step Time 11897000 23794.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41454e+03 2.42131e+04 1.80116e+04 1.81578e+02 3.48945e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58615e+04 -2.06128e+03 -2.59061e+05 5.91671e+02 -1.44359e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48272e+04 -8.95314e+04 3.65145e+05 2.93467e+02 1.28288e+02 Constr. rmsd 3.04297e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 11897999 vol min/aver 0.309! load imb.: force 11.5% pme mesh/force 1.094 Step Time 11898000 23796.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65111e+03 2.44517e+04 1.80215e+04 1.97067e+02 3.45970e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58044e+04 -2.26582e+03 -2.58962e+05 6.28587e+02 -1.44014e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55973e+04 -8.84166e+04 3.65094e+05 2.97589e+02 -2.19231e+02 Constr. rmsd 3.12282e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11898999 vol min/aver 0.312! load imb.: force 9.4% pme mesh/force 1.151 Step Time 11899000 23798.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45851e+03 2.44127e+04 1.80447e+04 2.18080e+02 3.41137e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59931e+04 -2.52135e+03 -2.58476e+05 6.44066e+02 -1.43815e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55308e+04 -8.82838e+04 3.65100e+05 2.97233e+02 1.26847e+02 Constr. rmsd 3.04357e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11899999 vol min/aver 0.298! load imb.: force 10.4% pme mesh/force 1.104 Step Time 11900000 23800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43608e+03 2.42117e+04 1.80769e+04 2.09903e+02 3.53757e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60871e+04 -2.59628e+03 -2.59104e+05 6.28836e+02 -1.44512e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58437e+04 -8.86680e+04 3.65123e+05 2.98908e+02 -3.21579e+02 Constr. rmsd 3.12809e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11900999 vol min/aver 0.294! load imb.: force 10.9% pme mesh/force 1.102 Step Time 11901000 23802.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41782e+03 2.43202e+04 1.80210e+04 2.38900e+02 3.44722e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57881e+04 -2.55669e+03 -2.58130e+05 6.56430e+02 -1.43797e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54697e+04 -8.83273e+04 3.65260e+05 2.96906e+02 -5.43268e+01 Constr. rmsd 3.06650e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11901999 vol min/aver 0.291! load imb.: force 10.7% pme mesh/force 1.146 Step Time 11902000 23804.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58524e+03 2.41963e+04 1.81602e+04 1.34350e+02 3.52203e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60113e+04 -2.10389e+03 -2.58479e+05 6.29795e+02 -1.43344e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50388e+04 -8.83048e+04 3.65405e+05 2.94599e+02 2.60133e+02 Constr. rmsd 2.89711e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11902999 vol min/aver 0.299! load imb.: force 8.4% pme mesh/force 1.145 Step Time 11903000 23806.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63747e+03 2.45254e+04 1.80832e+04 2.04908e+02 3.46490e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60112e+04 -2.84863e+03 -2.58117e+05 5.98406e+02 -1.43440e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49952e+04 -8.84449e+04 3.65550e+05 2.94366e+02 -6.61362e+02 Constr. rmsd 2.90426e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11903999 vol min/aver 0.306! load imb.: force 8.8% pme mesh/force 1.104 Step Time 11904000 23808.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59249e+03 2.40997e+04 1.80183e+04 1.79389e+02 3.43146e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59064e+04 -2.15792e+03 -2.58845e+05 6.27178e+02 -1.44148e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58375e+04 -8.83106e+04 3.65378e+05 2.98874e+02 -1.30171e+01 Constr. rmsd 3.04169e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11904999 vol min/aver 0.316! load imb.: force 12.1% pme mesh/force 1.137 Step Time 11905000 23810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31695e+03 2.43020e+04 1.80249e+04 1.54619e+02 3.33753e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57947e+04 -2.18685e+03 -2.59240e+05 6.52735e+02 -1.44844e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52331e+04 -8.96105e+04 3.65407e+05 2.95639e+02 9.08451e+01 Constr. rmsd 2.90023e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 11905999 vol min/aver 0.321! load imb.: force 14.3% pme mesh/force 1.116 Step Time 11906000 23812.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41556e+03 2.43272e+04 1.80447e+04 1.66037e+02 3.47796e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59221e+04 -2.55369e+03 -2.59201e+05 5.76882e+02 -1.44824e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54743e+04 -8.93499e+04 3.65619e+05 2.96930e+02 3.45139e+02 Constr. rmsd 3.07035e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11906999 vol min/aver 0.333! load imb.: force 10.3% pme mesh/force 1.150 Step Time 11907000 23814.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42003e+03 2.42719e+04 1.80551e+04 1.68336e+02 3.51505e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60467e+04 -2.07748e+03 -2.59702e+05 6.14700e+02 -1.44687e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50279e+04 -8.96594e+04 3.65606e+05 2.94541e+02 5.57930e+02 Constr. rmsd 3.04731e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11907999 vol min/aver 0.330! load imb.: force 13.6% pme mesh/force 1.064 Step Time 11908000 23816.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55307e+03 2.40267e+04 1.80168e+04 1.35979e+02 3.55930e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61897e+04 -1.93625e+03 -2.59554e+05 6.10973e+02 -1.44398e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48726e+04 -8.95255e+04 3.65557e+05 2.93710e+02 -1.86694e+01 Constr. rmsd 2.94715e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11908999 vol min/aver 0.293! load imb.: force 11.1% pme mesh/force 1.088 Step Time 11909000 23818.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59220e+03 2.44190e+04 1.80636e+04 1.46711e+02 3.38126e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61685e+04 -2.32236e+03 -2.58933e+05 6.22376e+02 -1.43862e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54706e+04 -8.83916e+04 3.65522e+05 2.96910e+02 -1.46539e+02 Constr. rmsd 3.06440e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 11909999 vol min/aver 0.290! load imb.: force 13.9% pme mesh/force 1.024 Step Time 11910000 23820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52705e+03 2.43053e+04 1.79877e+04 1.66184e+02 3.41818e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58995e+04 -2.77368e+03 -2.57973e+05 6.20013e+02 -1.43822e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60183e+04 -8.78040e+04 3.65526e+05 2.99842e+02 -1.68324e+02 Constr. rmsd 3.01702e-06 DD step 11910999 vol min/aver 0.301 load imb.: force 9.2% pme mesh/force 1.120 Step Time 11911000 23822.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41817e+03 2.43849e+04 1.80428e+04 2.02154e+02 3.42303e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59861e+04 -2.38348e+03 -2.58350e+05 6.14980e+02 -1.43661e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58070e+04 -8.78539e+04 3.65494e+05 2.98711e+02 -1.68850e+02 Constr. rmsd 3.12742e-06 DD step 11911999 vol min/aver 0.343 load imb.: force 11.5% pme mesh/force 1.123 Step Time 11912000 23824.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51744e+03 2.42058e+04 1.79287e+04 1.99030e+02 3.54797e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60977e+04 -1.67538e+03 -2.59343e+05 6.13064e+02 -1.43909e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53288e+04 -8.85801e+04 3.65526e+05 2.96152e+02 -1.06574e+02 Constr. rmsd 2.91599e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11912999 vol min/aver 0.337! load imb.: force 9.6% pme mesh/force 1.100 Step Time 11913000 23826.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36599e+03 2.42708e+04 1.80351e+04 1.84322e+02 3.41164e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62019e+04 -2.59708e+03 -2.58353e+05 6.49543e+02 -1.43831e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58125e+04 -8.80186e+04 3.65396e+05 2.98741e+02 9.41235e+01 Constr. rmsd 2.93951e-06 DD step 11913999 vol min/aver 0.336 load imb.: force 10.9% pme mesh/force 1.063 Step Time 11914000 23828.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45235e+03 2.42775e+04 1.78833e+04 2.09955e+02 3.30977e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61041e+04 -2.32886e+03 -2.58595e+05 6.66499e+02 -1.44020e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45831e+04 -8.94370e+04 3.65436e+05 2.92160e+02 -5.31418e+01 Constr. rmsd 2.88994e-06 DD step 11914999 vol min/aver 0.334 load imb.: force 9.2% pme mesh/force 1.132 Step Time 11915000 23830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42837e+03 2.47347e+04 1.82300e+04 1.97513e+02 3.51611e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58904e+04 -2.97184e+03 -2.57249e+05 6.41811e+02 -1.42582e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57168e+04 -8.68648e+04 3.65443e+05 2.98228e+02 6.58592e+01 Constr. rmsd 3.13090e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11915999 vol min/aver 0.349! load imb.: force 8.5% pme mesh/force 1.132 Step Time 11916000 23832.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58679e+03 2.43084e+04 1.78237e+04 2.10837e+02 3.47390e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61810e+04 -1.94738e+03 -2.59245e+05 6.21183e+02 -1.43986e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55779e+04 -8.84086e+04 3.65739e+05 2.97485e+02 3.15927e+01 Constr. rmsd 2.87538e-06 DD step 11916999 vol min/aver 0.349 load imb.: force 11.0% pme mesh/force 1.141 Step Time 11917000 23834.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37904e+03 2.41297e+04 1.80266e+04 1.39949e+02 3.39242e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57683e+04 -2.87354e+03 -2.58143e+05 6.52635e+02 -1.44528e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45938e+04 -8.99340e+04 3.65712e+05 2.92218e+02 -2.73826e+02 Constr. rmsd 2.91157e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11917999 vol min/aver 0.349! load imb.: force 13.7% pme mesh/force 1.094 Step Time 11918000 23836.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43069e+03 2.45442e+04 1.79753e+04 2.02664e+02 3.33239e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59135e+04 -2.88894e+03 -2.58408e+05 6.24351e+02 -1.44273e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55798e+04 -8.86936e+04 3.65789e+05 2.97495e+02 -2.19210e+02 Constr. rmsd 3.01933e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11918999 vol min/aver 0.348! load imb.: force 8.9% pme mesh/force 1.071 Step Time 11919000 23838.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37500e+03 2.37976e+04 1.79591e+04 1.84422e+02 3.47387e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59703e+04 -1.96989e+03 -2.59763e+05 6.35811e+02 -1.45337e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47085e+04 -9.06282e+04 3.65915e+05 2.92831e+02 2.12808e+02 Constr. rmsd 2.91838e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11919999 vol min/aver 0.350! load imb.: force 11.1% pme mesh/force 1.104 Step Time 11920000 23840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50281e+03 2.36925e+04 1.77972e+04 1.60015e+02 3.34195e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60336e+04 -2.43266e+03 -2.59224e+05 6.39777e+02 -1.45489e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48107e+04 -9.06786e+04 3.65968e+05 2.93379e+02 -1.90671e+02 Constr. rmsd 3.07662e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11920999 vol min/aver 0.341! load imb.: force 16.7% pme mesh/force 1.105 Step Time 11921000 23842.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27752e+03 2.40870e+04 1.80057e+04 1.74019e+02 3.47696e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59673e+04 -2.47667e+03 -2.59145e+05 6.05643e+02 -1.45027e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55824e+04 -8.94448e+04 3.66019e+05 2.97509e+02 -1.13207e+02 Constr. rmsd 3.09542e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11921999 vol min/aver 0.339! load imb.: force 11.4% pme mesh/force 1.107 Step Time 11922000 23844.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54327e+03 2.45863e+04 1.79832e+04 1.83588e+02 3.36255e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59573e+04 -3.10088e+03 -2.58189e+05 6.41594e+02 -1.44032e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59307e+04 -8.81010e+04 3.66156e+05 2.99373e+02 -5.15212e+01 Constr. rmsd 2.98981e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11922999 vol min/aver 0.348! load imb.: force 11.7% pme mesh/force 1.136 Step Time 11923000 23846.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52866e+03 2.47183e+04 1.82564e+04 1.61932e+02 3.38955e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58824e+04 -3.03167e+03 -2.58780e+05 6.07609e+02 -1.44266e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48533e+04 -8.94131e+04 3.66307e+05 2.93606e+02 -1.77800e+02 Constr. rmsd 2.98628e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 11923999 vol min/aver 0.332! load imb.: force 11.1% pme mesh/force 1.108 Step Time 11924000 23848.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61733e+03 2.44001e+04 1.80384e+04 1.85417e+02 3.47883e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60206e+04 -2.42360e+03 -2.58961e+05 6.16050e+02 -1.44028e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49087e+04 -8.91193e+04 3.66444e+05 2.93903e+02 2.19447e+02 Constr. rmsd 2.94479e-06 DD step 11924999 vol min/aver 0.343 load imb.: force 12.2% pme mesh/force 1.107 Step Time 11925000 23850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51002e+03 2.43886e+04 1.79746e+04 1.92454e+02 3.45695e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61195e+04 -2.04552e+03 -2.59006e+05 6.43771e+02 -1.43765e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49721e+04 -8.87929e+04 3.66262e+05 2.94242e+02 -2.92494e+02 Constr. rmsd 2.93721e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11925999 vol min/aver 0.344! load imb.: force 14.1% pme mesh/force 1.125 Step Time 11926000 23852.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55868e+03 2.45058e+04 1.80904e+04 1.99046e+02 3.43657e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61321e+04 -2.66245e+03 -2.58612e+05 6.38913e+02 -1.43713e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53721e+04 -8.83404e+04 3.66184e+05 2.96384e+02 5.23549e+01 Constr. rmsd 2.98632e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11926999 vol min/aver 0.341! load imb.: force 10.4% pme mesh/force 1.119 Step Time 11927000 23854.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58001e+03 2.43390e+04 1.81185e+04 1.90124e+02 3.43656e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61511e+04 -2.63427e+03 -2.58413e+05 6.06365e+02 -1.43625e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56667e+04 -8.79585e+04 3.66215e+05 2.97960e+02 -2.32319e+02 Constr. rmsd 3.12305e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11927999 vol min/aver 0.333! load imb.: force 13.0% pme mesh/force 1.104 Step Time 11928000 23856.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38083e+03 2.42597e+04 1.81945e+04 1.49056e+02 3.52178e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56777e+04 -2.54708e+03 -2.58928e+05 6.55042e+02 -1.44636e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49910e+04 -8.96452e+04 3.66274e+05 2.94344e+02 1.49858e+02 Constr. rmsd 2.94593e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11928999 vol min/aver 0.320! load imb.: force 9.7% pme mesh/force 1.156 Step Time 11929000 23858.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40347e+03 2.44854e+04 1.79989e+04 2.02334e+02 3.44891e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60865e+04 -2.33527e+03 -2.59379e+05 6.45967e+02 -1.44443e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49823e+04 -8.94605e+04 3.66387e+05 2.94297e+02 -2.31189e+02 Constr. rmsd 2.84953e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11929999 vol min/aver 0.335! load imb.: force 12.0% pme mesh/force 1.067 Step Time 11930000 23860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34876e+03 2.43957e+04 1.79667e+04 1.88493e+02 3.42156e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58537e+04 -2.53498e+03 -2.59120e+05 5.79548e+02 -1.44901e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56210e+04 -8.92799e+04 3.66346e+05 2.97715e+02 -8.28540e+01 Constr. rmsd 3.03219e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11930999 vol min/aver 0.334! load imb.: force 14.0% pme mesh/force 1.096 Step Time 11931000 23862.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65756e+03 2.41096e+04 1.81373e+04 1.70950e+02 3.48680e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58596e+04 -2.38115e+03 -2.58870e+05 6.30890e+02 -1.44199e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56715e+04 -8.85270e+04 3.66413e+05 2.97986e+02 2.28848e+00 Constr. rmsd 3.04211e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 11931999 vol min/aver 0.309! load imb.: force 9.3% pme mesh/force 1.134 Step Time 11932000 23864.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49885e+03 2.48590e+04 1.80455e+04 1.77724e+02 3.38261e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56475e+04 -2.44406e+03 -2.58045e+05 6.20642e+02 -1.43258e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55961e+04 -8.76616e+04 3.66442e+05 2.97583e+02 8.12430e+00 Constr. rmsd 3.10839e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11932999 vol min/aver 0.285! load imb.: force 11.2% pme mesh/force 1.121 Step Time 11933000 23866.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44294e+03 2.47060e+04 1.81271e+04 1.44336e+02 3.40075e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56331e+04 -2.19011e+03 -2.58821e+05 6.62863e+02 -1.43894e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54493e+04 -8.84445e+04 3.66526e+05 2.96796e+02 6.04233e+02 Constr. rmsd 3.04964e-06 DD step 11933999 vol min/aver 0.288 load imb.: force 10.5% pme mesh/force 1.122 Step Time 11934000 23868.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52350e+03 2.42630e+04 1.79804e+04 2.06572e+02 3.45825e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59156e+04 -2.84516e+03 -2.57861e+05 6.16474e+02 -1.43743e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50394e+04 -8.87032e+04 3.66526e+05 2.94602e+02 -1.45921e+02 Constr. rmsd 3.06560e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11934999 vol min/aver 0.306! load imb.: force 9.7% pme mesh/force 1.114 Step Time 11935000 23870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62745e+03 2.42655e+04 1.79521e+04 1.75760e+02 3.60205e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59922e+04 -2.28226e+03 -2.59384e+05 6.22548e+02 -1.44428e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54977e+04 -8.89307e+04 3.66563e+05 2.97056e+02 4.05300e+02 Constr. rmsd 3.04911e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11935999 vol min/aver 0.325! load imb.: force 11.1% pme mesh/force 1.140 Step Time 11936000 23872.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66124e+03 2.41761e+04 1.79365e+04 1.70409e+02 3.54387e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61159e+04 -2.56247e+03 -2.58834e+05 6.18289e+02 -1.44174e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59364e+04 -8.82372e+04 3.66473e+05 2.99404e+02 2.25011e+02 Constr. rmsd 3.02998e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 11936999 vol min/aver 0.300! load imb.: force 11.2% pme mesh/force 1.117 Step Time 11937000 23874.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44947e+03 2.45508e+04 1.80887e+04 1.87917e+02 3.50850e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58492e+04 -2.70038e+03 -2.58216e+05 6.20186e+02 -1.43661e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56971e+04 -8.79643e+04 3.66608e+05 2.98123e+02 -2.29021e+02 Constr. rmsd 2.91503e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11937999 vol min/aver 0.299! load imb.: force 13.5% pme mesh/force 1.123 Step Time 11938000 23876.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57634e+03 2.41285e+04 1.80430e+04 1.82609e+02 3.56228e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57576e+04 -2.53886e+03 -2.58664e+05 6.38769e+02 -1.44314e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51204e+04 -8.91934e+04 3.66599e+05 2.95036e+02 -2.03583e+02 Constr. rmsd 2.88212e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11938999 vol min/aver 0.282! load imb.: force 11.7% pme mesh/force 1.111 Step Time 11939000 23878.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38616e+03 2.43293e+04 1.78818e+04 2.02303e+02 3.39462e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58405e+04 -1.67826e+03 -2.59601e+05 6.46816e+02 -1.44598e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50590e+04 -8.95390e+04 3.66697e+05 2.94707e+02 -9.72480e+01 Constr. rmsd 3.09307e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 11939999 vol min/aver 0.284! load imb.: force 8.7% pme mesh/force 1.129 Step Time 11940000 23880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44769e+03 2.44766e+04 1.80264e+04 1.86532e+02 3.48646e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58571e+04 -2.26397e+03 -2.59002e+05 6.02468e+02 -1.44183e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56837e+04 -8.84991e+04 3.66827e+05 2.98051e+02 6.11062e+02 Constr. rmsd 3.00322e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11940999 vol min/aver 0.316! load imb.: force 10.0% pme mesh/force 1.159 Step Time 11941000 23882.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50107e+03 2.42793e+04 1.79879e+04 1.87651e+02 3.31448e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57938e+04 -2.23129e+03 -2.58798e+05 6.57301e+02 -1.44308e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52472e+04 -8.90604e+04 3.66766e+05 2.95715e+02 -1.58425e+02 Constr. rmsd 3.02124e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11941999 vol min/aver 0.336! load imb.: force 12.2% pme mesh/force 1.074 Step Time 11942000 23884.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55266e+03 2.40770e+04 1.81230e+04 1.96750e+02 3.43561e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59132e+04 -2.25545e+03 -2.59294e+05 6.77831e+02 -1.44573e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50209e+04 -8.95520e+04 3.66702e+05 2.94504e+02 6.93208e+01 Constr. rmsd 3.12410e-06 DD step 11942999 vol min/aver 0.335 load imb.: force 11.5% pme mesh/force 1.082 Step Time 11943000 23886.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38445e+03 2.43716e+04 1.80793e+04 1.87310e+02 3.38500e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59119e+04 -2.47283e+03 -2.58585e+05 6.07717e+02 -1.44130e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54263e+04 -8.87041e+04 3.66900e+05 2.96674e+02 -1.89232e+02 Constr. rmsd 3.02435e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11943999 vol min/aver 0.349! load imb.: force 9.1% pme mesh/force 1.117 Step Time 11944000 23888.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42785e+03 2.43934e+04 1.78436e+04 2.22729e+02 3.36964e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60674e+04 -2.63241e+03 -2.59133e+05 6.75204e+02 -1.44765e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47729e+04 -8.99922e+04 3.66899e+05 2.93176e+02 -1.30617e+02 Constr. rmsd 2.97084e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11944999 vol min/aver 0.335! load imb.: force 8.6% pme mesh/force 1.114 Step Time 11945000 23890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45765e+03 2.44521e+04 1.80985e+04 2.13542e+02 3.40133e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57885e+04 -2.32180e+03 -2.59100e+05 6.38251e+02 -1.44372e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54556e+04 -8.89160e+04 3.66915e+05 2.96830e+02 -3.47344e+01 Constr. rmsd 3.13781e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11945999 vol min/aver 0.321! load imb.: force 7.2% pme mesh/force 1.100 Step Time 11946000 23892.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61937e+03 2.44782e+04 1.77610e+04 1.77071e+02 3.49351e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57618e+04 -2.59485e+03 -2.58861e+05 6.43400e+02 -1.44522e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50275e+04 -8.94941e+04 3.66966e+05 2.94539e+02 1.21443e+02 Constr. rmsd 2.89909e-06 DD step 11946999 vol min/aver 0.341 load imb.: force 10.9% pme mesh/force 1.117 Step Time 11947000 23894.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55647e+03 2.40934e+04 1.81189e+04 1.65200e+02 3.54782e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58878e+04 -2.89613e+03 -2.58610e+05 6.53577e+02 -1.44483e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52589e+04 -8.92237e+04 3.67122e+05 2.95777e+02 1.14604e+02 Constr. rmsd 3.07546e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11947999 vol min/aver 0.333! load imb.: force 9.3% pme mesh/force 1.085 Step Time 11948000 23896.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65233e+03 2.42504e+04 1.79566e+04 1.64486e+02 3.44114e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59946e+04 -2.44470e+03 -2.58839e+05 6.58933e+02 -1.44165e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53379e+04 -8.88275e+04 3.67110e+05 2.96200e+02 1.74904e+02 Constr. rmsd 2.91970e-06 DD step 11948999 vol min/aver 0.309 load imb.: force 10.8% pme mesh/force 1.116 Step Time 11949000 23898.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38963e+03 2.46700e+04 1.80849e+04 1.70275e+02 3.45472e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58085e+04 -2.08426e+03 -2.58899e+05 6.40219e+02 -1.43765e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54850e+04 -8.82803e+04 3.67250e+05 2.96987e+02 7.37816e+01 Constr. rmsd 3.11716e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 11949999 vol min/aver 0.321! load imb.: force 10.0% pme mesh/force 1.138 Step Time 11950000 23900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64190e+03 2.44662e+04 1.80020e+04 1.72933e+02 3.57981e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60244e+04 -2.25300e+03 -2.58378e+05 6.07965e+02 -1.43136e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54296e+04 -8.77068e+04 3.67124e+05 2.96691e+02 7.56581e+02 Constr. rmsd 2.89388e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11950999 vol min/aver 0.337! load imb.: force 9.9% pme mesh/force 1.071 Step Time 11951000 23902.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57987e+03 2.42500e+04 1.80275e+04 2.16778e+02 3.48752e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58004e+04 -2.78048e+03 -2.57817e+05 5.99604e+02 -1.43636e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59786e+04 -8.76573e+04 3.67260e+05 2.99629e+02 2.20544e+02 Constr. rmsd 3.07903e-06 DD step 11951999 vol min/aver 0.337 load imb.: force 8.9% pme mesh/force 1.132 Step Time 11952000 23904.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55131e+03 2.46210e+04 1.80118e+04 1.93137e+02 3.46049e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59298e+04 -2.14698e+03 -2.58711e+05 6.58188e+02 -1.43432e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57757e+04 -8.76567e+04 3.67300e+05 2.98543e+02 2.32560e+02 Constr. rmsd 3.04953e-06 DD step 11952999 vol min/aver 0.350 load imb.: force 13.3% pme mesh/force 1.090 Step Time 11953000 23906.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53377e+03 2.43627e+04 1.80959e+04 1.58287e+02 3.41359e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57220e+04 -1.98748e+03 -2.59158e+05 6.08624e+02 -1.44250e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54129e+04 -8.88374e+04 3.67394e+05 2.96602e+02 -2.28205e+02 Constr. rmsd 2.95103e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11953999 vol min/aver 0.358! load imb.: force 12.1% pme mesh/force 1.105 Step Time 11954000 23908.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35031e+03 2.46312e+04 1.81478e+04 1.70740e+02 3.59441e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60706e+04 -2.53577e+03 -2.58632e+05 6.09254e+02 -1.43593e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58289e+04 -8.77644e+04 3.67438e+05 2.98828e+02 3.69178e+02 Constr. rmsd 2.91216e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11954999 vol min/aver 0.348! load imb.: force 14.8% pme mesh/force 1.067 Step Time 11955000 23910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53340e+03 2.42649e+04 1.81030e+04 2.04718e+02 3.38817e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59167e+04 -2.53396e+03 -2.58843e+05 6.72750e+02 -1.44294e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56616e+04 -8.86320e+04 3.67539e+05 2.97933e+02 -1.75321e+02 Constr. rmsd 3.07502e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11955999 vol min/aver 0.327! load imb.: force 8.5% pme mesh/force 1.094 Step Time 11956000 23912.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52613e+03 2.46345e+04 1.78771e+04 1.66692e+02 3.44310e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61034e+04 -2.89909e+03 -2.58489e+05 6.63859e+02 -1.43974e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51004e+04 -8.88732e+04 3.67482e+05 2.94929e+02 -2.63046e+02 Constr. rmsd 3.01471e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11956999 vol min/aver 0.327! load imb.: force 8.3% pme mesh/force 1.101 Step Time 11957000 23914.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58153e+03 2.43605e+04 1.78115e+04 1.98906e+02 3.39644e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57922e+04 -1.77924e+03 -2.59881e+05 6.04723e+02 -1.44915e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50522e+04 -8.98624e+04 3.67446e+05 2.94671e+02 -1.90334e+02 Constr. rmsd 3.04009e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11957999 vol min/aver 0.332! load imb.: force 9.1% pme mesh/force 1.077 Step Time 11958000 23916.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37353e+03 2.42289e+04 1.81098e+04 1.77272e+02 3.49491e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59571e+04 -2.44980e+03 -2.59269e+05 6.25497e+02 -1.44752e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54287e+04 -8.93232e+04 3.67563e+05 2.96686e+02 2.77605e+02 Constr. rmsd 2.99157e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11958999 vol min/aver 0.321! load imb.: force 8.5% pme mesh/force 1.130 Step Time 11959000 23918.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45024e+03 2.41538e+04 1.79624e+04 1.83375e+02 3.47490e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61132e+04 -2.52198e+03 -2.58668e+05 6.01142e+02 -1.44251e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50382e+04 -8.92129e+04 3.67523e+05 2.94596e+02 -3.11692e+01 Constr. rmsd 3.03478e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11959999 vol min/aver 0.317! load imb.: force 13.1% pme mesh/force 1.118 Step Time 11960000 23920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55105e+03 2.44071e+04 1.79667e+04 2.09540e+02 3.46945e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61029e+04 -2.57825e+03 -2.58192e+05 6.36357e+02 -1.43427e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60247e+04 -8.74020e+04 3.67408e+05 2.99877e+02 4.05854e+02 Constr. rmsd 3.05861e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11960999 vol min/aver 0.324! load imb.: force 9.2% pme mesh/force 1.114 Step Time 11961000 23922.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46031e+03 2.45192e+04 1.81469e+04 2.20656e+02 3.50336e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61706e+04 -2.73968e+03 -2.57680e+05 6.50647e+02 -1.42748e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55325e+04 -8.72150e+04 3.67451e+05 2.97242e+02 2.39405e+02 Constr. rmsd 3.26950e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11961999 vol min/aver 0.333! load imb.: force 11.7% pme mesh/force 1.112 Step Time 11962000 23924.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55528e+03 2.44479e+04 1.81233e+04 1.72275e+02 3.46446e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59861e+04 -2.25679e+03 -2.58524e+05 6.60806e+02 -1.43370e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58440e+04 -8.75265e+04 3.67527e+05 2.98909e+02 -2.24851e+02 Constr. rmsd 2.96364e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11962999 vol min/aver 0.343! load imb.: force 8.5% pme mesh/force 1.181 Step Time 11963000 23926.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51745e+03 2.43722e+04 1.80620e+04 2.31641e+02 3.46333e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61157e+04 -1.46690e+03 -2.59732e+05 6.37054e+02 -1.43800e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51978e+04 -8.86023e+04 3.67546e+05 2.95450e+02 1.24457e+02 Constr. rmsd 2.91715e-06 DD step 11963999 vol min/aver 0.331 load imb.: force 9.2% pme mesh/force 1.101 Step Time 11964000 23928.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58690e+03 2.44777e+04 1.78110e+04 2.24854e+02 3.43646e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65049e+04 -1.92590e+03 -2.59556e+05 6.12237e+02 -1.43828e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60464e+04 -8.77817e+04 3.67592e+05 2.99993e+02 5.46836e+01 Constr. rmsd 3.12041e-06 DD step 11964999 vol min/aver 0.365 load imb.: force 15.9% pme mesh/force 1.090 Step Time 11965000 23930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43298e+03 2.47797e+04 1.79792e+04 1.88791e+02 3.39277e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60288e+04 -2.53776e+03 -2.58612e+05 6.04917e+02 -1.43743e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52457e+04 -8.84968e+04 3.67617e+05 2.95707e+02 5.32708e+01 Constr. rmsd 2.89780e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11965999 vol min/aver 0.326! load imb.: force 10.5% pme mesh/force 1.120 Step Time 11966000 23932.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53029e+03 2.46009e+04 1.79875e+04 2.12596e+02 3.49093e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62145e+04 -1.89746e+03 -2.59738e+05 6.38459e+02 -1.43961e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48497e+04 -8.91108e+04 3.67827e+05 2.93587e+02 -4.73799e+01 Constr. rmsd 3.05774e-06 DD step 11966999 vol min/aver 0.315 load imb.: force 9.5% pme mesh/force 1.130 Step Time 11967000 23934.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65127e+03 2.42942e+04 1.80441e+04 1.64549e+02 3.55047e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63698e+04 -2.07376e+03 -2.59160e+05 6.32430e+02 -1.43527e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55555e+04 -8.79715e+04 3.67752e+05 2.97365e+02 2.60637e+02 Constr. rmsd 3.03820e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11967999 vol min/aver 0.317! load imb.: force 12.8% pme mesh/force 1.123 Step Time 11968000 23936.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44136e+03 2.49485e+04 1.80591e+04 1.96134e+02 3.43672e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64067e+04 -2.58791e+03 -2.58415e+05 6.44591e+02 -1.42870e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59819e+04 -8.68884e+04 3.67811e+05 2.99647e+02 2.03843e+02 Constr. rmsd 3.01514e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11968999 vol min/aver 0.318! load imb.: force 8.0% pme mesh/force 1.100 Step Time 11969000 23938.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53490e+03 2.41595e+04 1.80244e+04 1.81148e+02 3.35931e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61219e+04 -2.42944e+03 -2.59214e+05 6.13231e+02 -1.44649e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49997e+04 -8.96489e+04 3.67759e+05 2.94390e+02 -5.14757e+02 Constr. rmsd 2.90283e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11969999 vol min/aver 0.320! load imb.: force 19.2% pme mesh/force 1.010 Step Time 11970000 23940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22626e+03 2.42436e+04 1.79280e+04 1.79805e+02 3.49160e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61606e+04 -1.86485e+03 -2.59326e+05 5.78348e+02 -1.44383e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53036e+04 -8.90792e+04 3.67683e+05 2.96017e+02 2.27859e+02 Constr. rmsd 3.17845e-06 DD step 11970999 vol min/aver 0.302 load imb.: force 14.5% pme mesh/force 1.113 Step Time 11971000 23942.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64011e+03 2.42853e+04 1.80717e+04 1.85558e+02 3.43737e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63380e+04 -2.59492e+03 -2.58048e+05 6.32838e+02 -1.43052e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45363e+04 -8.85161e+04 3.67813e+05 2.91910e+02 -4.86735e+02 Constr. rmsd 2.92215e-06 DD step 11971999 vol min/aver 0.313 load imb.: force 16.6% pme mesh/force 1.037 Step Time 11972000 23944.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57166e+03 2.44434e+04 1.79739e+04 2.25590e+02 3.48434e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60530e+04 -2.03342e+03 -2.58830e+05 5.90008e+02 -1.43521e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52415e+04 -8.82798e+04 3.67746e+05 2.95684e+02 -6.85658e+02 Constr. rmsd 2.98903e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11972999 vol min/aver 0.301! load imb.: force 13.6% pme mesh/force 1.111 Step Time 11973000 23946.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52950e+03 2.44715e+04 1.80624e+04 1.71041e+02 3.36342e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60251e+04 -2.39165e+03 -2.58372e+05 6.04753e+02 -1.43536e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48794e+04 -8.86565e+04 3.67577e+05 2.93746e+02 -3.60233e+02 Constr. rmsd 2.97829e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11973999 vol min/aver 0.278! load imb.: force 21.1% pme mesh/force 1.023 Step Time 11974000 23948.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50688e+03 2.40629e+04 1.83081e+04 2.00764e+02 3.49663e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56701e+04 -1.69409e+03 -2.58772e+05 6.04053e+02 -1.43617e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54675e+04 -8.81493e+04 3.67667e+05 2.96894e+02 4.14300e+00 Constr. rmsd 3.13234e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11974999 vol min/aver 0.306! load imb.: force 12.6% pme mesh/force 1.066 Step Time 11975000 23950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36122e+03 2.46562e+04 1.79967e+04 2.09050e+02 3.41947e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59977e+04 -2.61967e+03 -2.57902e+05 6.07758e+02 -1.43274e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58238e+04 -8.74500e+04 3.67897e+05 2.98801e+02 1.73667e+02 Constr. rmsd 3.08683e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11975999 vol min/aver 0.327! load imb.: force 18.8% pme mesh/force 1.089 Step Time 11976000 23952.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59867e+03 2.42153e+04 1.80786e+04 1.73675e+02 3.41674e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62571e+04 -2.47688e+03 -2.58363e+05 6.06156e+02 -1.43494e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46780e+04 -8.88156e+04 3.67909e+05 2.92668e+02 -2.37692e+02 Constr. rmsd 2.99041e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11976999 vol min/aver 0.323! load imb.: force 10.8% pme mesh/force 1.158 Step Time 11977000 23954.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44563e+03 2.40794e+04 1.78730e+04 1.73923e+02 3.41143e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62140e+04 -1.33118e+03 -2.59848e+05 5.67894e+02 -1.44414e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46308e+04 -8.97832e+04 3.67966e+05 2.92416e+02 2.60202e+02 Constr. rmsd 2.92423e-06 DD step 11977999 vol min/aver 0.320 load imb.: force 11.9% pme mesh/force 1.078 Step Time 11978000 23956.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56368e+03 2.44481e+04 1.81139e+04 2.05169e+02 3.42734e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61361e+04 -1.97375e+03 -2.59461e+05 6.12769e+02 -1.43928e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53807e+04 -8.85470e+04 3.68152e+05 2.96429e+02 3.79140e+02 Constr. rmsd 2.84515e-06 DD step 11978999 vol min/aver 0.309 load imb.: force 12.0% pme mesh/force 1.074 Step Time 11979000 23958.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66378e+03 2.44014e+04 1.80362e+04 1.48200e+02 3.45179e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58889e+04 -1.85613e+03 -2.59212e+05 6.30588e+02 -1.43847e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59491e+04 -8.78979e+04 3.68233e+05 2.99472e+02 1.36122e+01 Constr. rmsd 3.15475e-06 DD step 11979999 vol min/aver 0.292 load imb.: force 9.3% pme mesh/force 1.105 Step Time 11980000 23960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23118e+03 2.41837e+04 1.81318e+04 1.79363e+02 3.52704e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57612e+04 -2.26856e+03 -2.58224e+05 6.30798e+02 -1.43848e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56917e+04 -8.81558e+04 3.68377e+05 2.98094e+02 3.40871e+02 Constr. rmsd 2.98834e-06 DD step 11980999 vol min/aver 0.309 load imb.: force 12.0% pme mesh/force 1.085 Step Time 11981000 23962.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57292e+03 2.45722e+04 1.79767e+04 1.58491e+02 3.39584e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57219e+04 -2.22932e+03 -2.58164e+05 6.26453e+02 -1.43369e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53719e+04 -8.79973e+04 3.68321e+05 2.96382e+02 3.71388e+02 Constr. rmsd 2.98473e-06 DD step 11981999 vol min/aver 0.292 load imb.: force 16.7% pme mesh/force 1.020 Step Time 11982000 23964.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52605e+03 2.45469e+04 1.81213e+04 1.90210e+02 3.44583e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57138e+04 -2.76993e+03 -2.58427e+05 6.25197e+02 -1.44027e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57252e+04 -8.83022e+04 3.68414e+05 2.98273e+02 1.60046e+02 Constr. rmsd 2.92856e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11982999 vol min/aver 0.347! load imb.: force 15.0% pme mesh/force 1.114 Step Time 11983000 23966.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55230e+03 2.43836e+04 1.79301e+04 1.76719e+02 3.46144e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58607e+04 -2.56972e+03 -2.57789e+05 6.28663e+02 -1.43365e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56719e+04 -8.76929e+04 3.68219e+05 2.97988e+02 -4.84879e+01 Constr. rmsd 3.00346e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11983999 vol min/aver 0.363! load imb.: force 13.0% pme mesh/force 1.106 Step Time 11984000 23968.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54707e+03 2.49106e+04 1.79678e+04 1.98572e+02 3.41756e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58644e+04 -2.39191e+03 -2.58487e+05 6.45064e+02 -1.43328e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49261e+04 -8.84018e+04 3.68448e+05 2.93996e+02 -4.07301e+02 Constr. rmsd 2.98703e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11984999 vol min/aver 0.338! load imb.: force 9.6% pme mesh/force 1.147 Step Time 11985000 23970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52843e+03 2.46529e+04 1.80187e+04 1.82992e+02 3.38685e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57369e+04 -2.12963e+03 -2.59143e+05 6.59483e+02 -1.44106e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51087e+04 -8.89976e+04 3.68576e+05 2.94974e+02 -9.22442e+01 Constr. rmsd 3.05207e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11985999 vol min/aver 0.345! load imb.: force 11.3% pme mesh/force 1.126 Step Time 11986000 23972.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53242e+03 2.43278e+04 1.80488e+04 1.77328e+02 3.41274e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57271e+04 -2.42308e+03 -2.58320e+05 6.18877e+02 -1.43898e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56813e+04 -8.82170e+04 3.68604e+05 2.98039e+02 2.83277e+02 Constr. rmsd 3.05047e-06 DD step 11986999 vol min/aver 0.344 load imb.: force 10.5% pme mesh/force 1.163 Step Time 11987000 23974.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46360e+03 2.41679e+04 1.80241e+04 2.01088e+02 3.44627e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57230e+04 -2.01782e+03 -2.59478e+05 6.09154e+02 -1.44861e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55145e+04 -8.93461e+04 3.68726e+05 2.97145e+02 3.71583e+02 Constr. rmsd 3.08934e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11987999 vol min/aver 0.342! load imb.: force 8.2% pme mesh/force 1.188 Step Time 11988000 23976.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40672e+03 2.41279e+04 1.79786e+04 1.95836e+02 3.44470e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58990e+04 -2.13875e+03 -2.59378e+05 6.24119e+02 -1.44840e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46636e+04 -9.01762e+04 3.68593e+05 2.92591e+02 1.49585e+02 Constr. rmsd 3.04429e-06 DD step 11988999 vol min/aver 0.347 load imb.: force 8.9% pme mesh/force 1.176 Step Time 11989000 23978.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41553e+03 2.43684e+04 1.79182e+04 1.78253e+02 3.39170e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58216e+04 -2.46045e+03 -2.58780e+05 6.04419e+02 -1.44542e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45948e+04 -8.99471e+04 3.68630e+05 2.92223e+02 -4.79905e+02 Constr. rmsd 2.94351e-06 DD step 11989999 vol min/aver 0.337 load imb.: force 9.1% pme mesh/force 1.165 Step Time 11990000 23980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62973e+03 2.39718e+04 1.76966e+04 1.99473e+02 3.37660e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58728e+04 -2.47522e+03 -2.58976e+05 6.15299e+02 -1.45089e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50382e+04 -9.00505e+04 3.68601e+05 2.94596e+02 -2.48375e+02 Constr. rmsd 2.97902e-06 DD step 11990999 vol min/aver 0.340 load imb.: force 8.4% pme mesh/force 1.165 Step Time 11991000 23982.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66863e+03 2.45560e+04 1.78428e+04 1.66294e+02 3.33871e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55154e+04 -1.77046e+03 -2.58725e+05 6.08868e+02 -1.43799e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54581e+04 -8.83405e+04 3.68631e+05 2.96844e+02 -1.27266e+02 Constr. rmsd 3.06062e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11991999 vol min/aver 0.369! load imb.: force 10.0% pme mesh/force 1.160 Step Time 11992000 23984.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30583e+03 2.40675e+04 1.80674e+04 2.06336e+02 3.52425e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58416e+04 -2.33714e+03 -2.58909e+05 6.18375e+02 -1.44615e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48402e+04 -8.97747e+04 3.68631e+05 2.93536e+02 1.72869e+02 Constr. rmsd 3.05587e-06 DD step 11992999 vol min/aver 0.363 load imb.: force 12.4% pme mesh/force 1.162 Step Time 11993000 23986.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46508e+03 2.45650e+04 1.80578e+04 1.71294e+02 3.40459e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59869e+04 -2.32091e+03 -2.58929e+05 5.96374e+02 -1.44003e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50653e+04 -8.89380e+04 3.68882e+05 2.94741e+02 1.52086e+02 Constr. rmsd 2.86928e-06 DD step 11993999 vol min/aver 0.340 load imb.: force 10.8% pme mesh/force 1.158 Step Time 11994000 23988.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47591e+03 2.45620e+04 1.79817e+04 1.72317e+02 3.44569e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59049e+04 -1.81845e+03 -2.59281e+05 6.21282e+02 -1.43936e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52277e+04 -8.87083e+04 3.68763e+05 2.95610e+02 1.31004e+02 Constr. rmsd 2.99801e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11994999 vol min/aver 0.359! load imb.: force 9.1% pme mesh/force 1.165 Step Time 11995000 23990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54506e+03 2.41754e+04 1.80891e+04 1.95658e+02 3.45593e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60777e+04 -2.13938e+03 -2.58926e+05 6.39089e+02 -1.43888e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49711e+04 -8.89167e+04 3.68853e+05 2.94237e+02 -1.38024e+02 Constr. rmsd 3.06423e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11995999 vol min/aver 0.365! load imb.: force 8.1% pme mesh/force 1.213 Step Time 11996000 23992.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56841e+03 2.46793e+04 1.81342e+04 2.02910e+02 3.42861e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59701e+04 -2.71410e+03 -2.58395e+05 6.23072e+02 -1.43502e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50583e+04 -8.84439e+04 3.68979e+05 2.94704e+02 -4.01363e+02 Constr. rmsd 2.87552e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11996999 vol min/aver 0.373! load imb.: force 11.0% pme mesh/force 1.197 Step Time 11997000 23994.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46184e+03 2.43398e+04 1.79824e+04 1.76661e+02 3.39455e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59306e+04 -2.06188e+03 -2.58653e+05 6.06199e+02 -1.43823e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58614e+04 -8.79619e+04 3.68970e+05 2.99002e+02 3.12707e+02 Constr. rmsd 3.03767e-06 DD step 11997999 vol min/aver 0.374 load imb.: force 13.6% pme mesh/force 1.154 Step Time 11998000 23996.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44644e+03 2.42901e+04 1.79022e+04 2.21546e+02 3.51504e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59175e+04 -2.35266e+03 -2.58538e+05 6.37059e+02 -1.43960e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52326e+04 -8.87276e+04 3.68942e+05 2.95636e+02 2.03298e+02 Constr. rmsd 2.98706e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11998999 vol min/aver 0.359! load imb.: force 9.3% pme mesh/force 1.195 Step Time 11999000 23998.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49832e+03 2.42633e+04 1.79898e+04 1.93598e+02 3.45741e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59266e+04 -2.36080e+03 -2.58084e+05 6.37696e+02 -1.43478e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56071e+04 -8.78706e+04 3.69002e+05 2.97641e+02 -2.84233e+02 Constr. rmsd 3.08561e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11999999 vol min/aver 0.366! load imb.: force 9.7% pme mesh/force 1.180 Step Time 12000000 24000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53722e+03 2.45435e+04 1.81297e+04 1.88229e+02 3.35521e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57882e+04 -2.33072e+03 -2.58220e+05 6.62508e+02 -1.43346e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60716e+04 -8.72742e+04 3.68994e+05 3.00128e+02 -3.99446e+02 Constr. rmsd 3.16670e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12000999 vol min/aver 0.359! load imb.: force 11.0% pme mesh/force 1.156 Step Time 12001000 24002.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52074e+03 2.42513e+04 1.80063e+04 2.10126e+02 3.60949e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59073e+04 -1.92963e+03 -2.58370e+05 6.36883e+02 -1.43158e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55123e+04 -8.76455e+04 3.68989e+05 2.97134e+02 1.87472e+02 Constr. rmsd 3.05327e-06 DD step 12001999 vol min/aver 0.350 load imb.: force 7.0% pme mesh/force 1.188 Step Time 12002000 24004.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45549e+03 2.45952e+04 1.79351e+04 2.25929e+02 3.32594e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56808e+04 -2.27250e+03 -2.58270e+05 5.68764e+02 -1.43755e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55269e+04 -8.82285e+04 3.69016e+05 2.97212e+02 7.90375e+01 Constr. rmsd 2.81576e-06 DD step 12002999 vol min/aver 0.343 load imb.: force 9.4% pme mesh/force 1.157 Step Time 12003000 24006.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45310e+03 2.41304e+04 1.78444e+04 1.86528e+02 3.35945e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57582e+04 -2.39046e+03 -2.58234e+05 6.47870e+02 -1.44244e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50450e+04 -8.91991e+04 3.69157e+05 2.94632e+02 -2.36269e+02 Constr. rmsd 3.00011e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12003999 vol min/aver 0.367! load imb.: force 11.2% pme mesh/force 1.171 Step Time 12004000 24008.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46130e+03 2.44453e+04 1.77325e+04 2.00013e+02 3.39721e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58035e+04 -2.20305e+03 -2.58921e+05 5.84140e+02 -1.44500e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56618e+04 -8.88384e+04 3.69182e+05 2.97934e+02 2.67359e+00 Constr. rmsd 3.05933e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 12004999 vol min/aver 0.368! load imb.: force 10.2% pme mesh/force 1.189 Step Time 12005000 24010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50461e+03 2.42098e+04 1.79253e+04 2.01259e+02 3.35937e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58109e+04 -1.59129e+03 -2.59270e+05 6.55531e+02 -1.44195e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48802e+04 -8.93143e+04 3.69315e+05 2.93751e+02 2.18261e+02 Constr. rmsd 2.98651e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 12005999 vol min/aver 0.369! load imb.: force 10.9% pme mesh/force 1.172 Step Time 12006000 24012.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24720e+03 2.46382e+04 1.80015e+04 1.73131e+02 3.41223e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57584e+04 -2.30085e+03 -2.58649e+05 6.06541e+02 -1.44113e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48863e+04 -8.92266e+04 3.69226e+05 2.93783e+02 2.69204e+02 Constr. rmsd 2.85863e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12006999 vol min/aver 0.362! load imb.: force 8.3% pme mesh/force 1.172 Step Time 12007000 24014.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42549e+03 2.48414e+04 1.80335e+04 1.89915e+02 3.32134e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58343e+04 -2.49301e+03 -2.58504e+05 6.34218e+02 -1.43717e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48870e+04 -8.88298e+04 3.69210e+05 2.93787e+02 -3.47991e+02 Constr. rmsd 2.91106e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 12007999 vol min/aver 0.331! load imb.: force 12.2% pme mesh/force 1.141 Step Time 12008000 24016.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55204e+03 2.41070e+04 1.78519e+04 1.87853e+02 3.41114e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61637e+04 -2.22252e+03 -2.59997e+05 6.10894e+02 -1.45335e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50469e+04 -9.02883e+04 3.69239e+05 2.94643e+02 3.24781e+01 Constr. rmsd 2.90226e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12008999 vol min/aver 0.349! load imb.: force 12.9% pme mesh/force 1.145 Step Time 12009000 24018.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49568e+03 2.42192e+04 1.79918e+04 1.74999e+02 3.44411e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59619e+04 -2.73193e+03 -2.58469e+05 6.28682e+02 -1.44285e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50689e+04 -8.92160e+04 3.69288e+05 2.94760e+02 -4.53016e+02 Constr. rmsd 2.95784e-06 DD step 12009999 vol min/aver 0.359 load imb.: force 9.5% pme mesh/force 1.159 Step Time 12010000 24020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57075e+03 2.43632e+04 1.79917e+04 1.98138e+02 3.36601e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58916e+04 -2.29916e+03 -2.59266e+05 6.51052e+02 -1.44533e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54503e+04 -8.90822e+04 3.69417e+05 2.96802e+02 -3.09834e+02 Constr. rmsd 3.07646e-06 DD step 12010999 vol min/aver 0.350 load imb.: force 8.8% pme mesh/force 1.177 Step Time 12011000 24022.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34929e+03 2.44028e+04 1.79647e+04 1.78859e+02 3.31461e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58700e+04 -2.42592e+03 -2.58524e+05 6.13261e+02 -1.44257e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51642e+04 -8.90928e+04 3.69335e+05 2.95270e+02 -1.98687e+01 Constr. rmsd 3.12139e-06 DD step 12011999 vol min/aver 0.342 load imb.: force 9.6% pme mesh/force 1.165 Step Time 12012000 24024.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38680e+03 2.44929e+04 1.80601e+04 1.94899e+02 3.51305e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60834e+04 -1.51792e+03 -2.58827e+05 5.93004e+02 -1.43021e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64157e+04 -8.66054e+04 3.69380e+05 3.01969e+02 3.30307e+02 Constr. rmsd 3.14751e-06 DD step 12012999 vol min/aver 0.342 load imb.: force 10.4% pme mesh/force 1.079 Step Time 12013000 24026.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47338e+03 2.46264e+04 1.78964e+04 1.94802e+02 3.43791e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59143e+04 -1.69458e+03 -2.58836e+05 6.43978e+02 -1.43344e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56172e+04 -8.77265e+04 3.69386e+05 2.97695e+02 3.57581e+02 Constr. rmsd 3.02444e-06 DD step 12013999 vol min/aver 0.349 load imb.: force 24.7% pme mesh/force 1.006 Step Time 12014000 24028.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55635e+03 2.41834e+04 1.81776e+04 1.92042e+02 3.50368e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60550e+04 -2.04984e+03 -2.59657e+05 6.49538e+02 -1.44389e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53154e+04 -8.90737e+04 3.69571e+05 2.96080e+02 -2.40257e+02 Constr. rmsd 2.96142e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 12014999 vol min/aver 0.356! load imb.: force 10.1% pme mesh/force 1.109 Step Time 12015000 24030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32770e+03 2.44823e+04 1.80904e+04 1.80793e+02 3.47516e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61984e+04 -1.96302e+03 -2.59590e+05 6.31095e+02 -1.44167e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56602e+04 -8.85068e+04 3.69407e+05 2.97925e+02 7.27903e+01 Constr. rmsd 3.09376e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12015999 vol min/aver 0.372! load imb.: force 14.4% pme mesh/force 1.107 Step Time 12016000 24032.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41312e+03 2.42947e+04 1.82139e+04 1.73966e+02 3.39569e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59475e+04 -2.00480e+03 -2.58811e+05 6.33694e+02 -1.43743e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52691e+04 -8.84743e+04 3.69581e+05 2.95832e+02 2.53691e+00 Constr. rmsd 2.97530e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12016999 vol min/aver 0.322! load imb.: force 11.6% pme mesh/force 1.112 Step Time 12017000 24034.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49830e+03 2.42988e+04 1.80408e+04 1.98233e+02 3.39946e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59985e+04 -2.47623e+03 -2.58345e+05 5.81660e+02 -1.43806e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52429e+04 -8.85628e+04 3.69635e+05 2.95692e+02 -1.30478e+02 Constr. rmsd 3.08941e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 12017999 vol min/aver 0.337! load imb.: force 8.3% pme mesh/force 1.093 Step Time 12018000 24036.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58056e+03 2.46456e+04 1.81488e+04 1.69356e+02 3.39434e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56866e+04 -2.08460e+03 -2.58185e+05 6.49934e+02 -1.42995e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55142e+04 -8.74806e+04 3.69626e+05 2.97144e+02 -2.60775e+02 Constr. rmsd 3.03211e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 12018999 vol min/aver 0.347! load imb.: force 9.8% pme mesh/force 1.154 Step Time 12019000 24038.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55392e+03 2.40839e+04 1.82750e+04 1.99244e+02 3.47438e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59183e+04 -2.20708e+03 -2.58431e+05 6.35867e+02 -1.43498e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50221e+04 -8.84756e+04 3.69871e+05 2.94510e+02 -2.45222e+01 Constr. rmsd 3.09075e-06 DD step 12019999 vol min/aver 0.338 load imb.: force 8.5% pme mesh/force 1.150 Step Time 12020000 24040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40482e+03 2.40844e+04 1.80970e+04 1.72751e+02 3.54503e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60621e+04 -2.49173e+03 -2.59306e+05 6.37051e+02 -1.44794e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50571e+04 -8.97370e+04 3.69931e+05 2.94697e+02 1.66368e+02 Constr. rmsd 2.95941e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12020999 vol min/aver 0.322! load imb.: force 10.7% pme mesh/force 1.118 Step Time 12021000 24042.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64867e+03 2.43450e+04 1.82180e+04 1.66325e+02 3.50678e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60107e+04 -2.57716e+03 -2.58365e+05 6.67021e+02 -1.43380e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45679e+04 -8.88121e+04 3.69854e+05 2.92078e+02 -1.46161e+02 Constr. rmsd 2.92218e-06 DD step 12021999 vol min/aver 0.332 load imb.: force 12.6% pme mesh/force 1.138 Step Time 12022000 24044.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54333e+03 2.43764e+04 1.79822e+04 1.71119e+02 3.43431e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59612e+04 -2.58077e+03 -2.57921e+05 6.36574e+02 -1.43396e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57134e+04 -8.76828e+04 3.69835e+05 2.98210e+02 -1.83326e+02 Constr. rmsd 3.00847e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12022999 vol min/aver 0.323! load imb.: force 10.6% pme mesh/force 1.133 Step Time 12023000 24046.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63824e+03 2.44900e+04 1.79390e+04 2.16239e+02 3.38403e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58815e+04 -2.46590e+03 -2.58076e+05 6.53675e+02 -1.43340e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52098e+04 -8.81298e+04 3.69996e+05 2.95515e+02 -4.54934e+01 Constr. rmsd 3.08228e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12023999 vol min/aver 0.330! load imb.: force 9.1% pme mesh/force 1.114 Step Time 12024000 24048.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43179e+03 2.46442e+04 1.80901e+04 1.76934e+02 3.41921e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58340e+04 -2.56805e+03 -2.57976e+05 6.19774e+02 -1.43328e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58197e+04 -8.75085e+04 3.69907e+05 2.98779e+02 9.20821e+01 Constr. rmsd 3.07305e-06 DD step 12024999 vol min/aver 0.325 load imb.: force 8.8% pme mesh/force 1.127 Step Time 12025000 24050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38252e+03 2.43859e+04 1.81507e+04 1.59796e+02 3.44314e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60294e+04 -1.96945e+03 -2.59026e+05 5.82814e+02 -1.43862e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54673e+04 -8.83942e+04 3.69973e+05 2.96893e+02 2.31512e+02 Constr. rmsd 2.99396e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 12025999 vol min/aver 0.320! load imb.: force 8.2% pme mesh/force 1.117 Step Time 12026000 24052.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25866e+03 2.41452e+04 1.82036e+04 1.72659e+02 3.48811e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58508e+04 -1.43752e+03 -2.60076e+05 6.55695e+02 -1.44739e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53686e+04 -8.93702e+04 3.70097e+05 2.96365e+02 1.88139e+00 Constr. rmsd 3.01058e-06 DD step 12026999 vol min/aver 0.315 load imb.: force 12.8% pme mesh/force 1.144 Step Time 12027000 24054.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46842e+03 2.40738e+04 1.81674e+04 2.28789e+02 3.53421e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59794e+04 -2.40188e+03 -2.58800e+05 5.87672e+02 -1.44162e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59438e+04 -8.82185e+04 3.70055e+05 2.99443e+02 -2.99676e+02 Constr. rmsd 3.00567e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12027999 vol min/aver 0.329! load imb.: force 8.9% pme mesh/force 1.160 Step Time 12028000 24056.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52832e+03 2.46212e+04 1.80243e+04 1.79274e+02 3.52459e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61498e+04 -1.93775e+03 -2.59270e+05 6.07292e+02 -1.43573e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53564e+04 -8.82167e+04 3.70123e+05 2.96299e+02 7.28114e+02 Constr. rmsd 2.96880e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12028999 vol min/aver 0.358! load imb.: force 12.8% pme mesh/force 1.166 Step Time 12029000 24058.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52535e+03 2.40268e+04 1.79905e+04 1.99437e+02 3.46546e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62955e+04 -2.38045e+03 -2.58734e+05 6.06824e+02 -1.44004e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53249e+04 -8.86795e+04 3.70175e+05 2.96131e+02 1.16512e+02 Constr. rmsd 3.12383e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12029999 vol min/aver 0.336! load imb.: force 10.3% pme mesh/force 1.133 Step Time 12030000 24060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38450e+03 2.40483e+04 1.79610e+04 2.13637e+02 3.40135e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59545e+04 -2.27144e+03 -2.58022e+05 6.45625e+02 -1.43685e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57570e+04 -8.79278e+04 3.70074e+05 2.98444e+02 6.10052e+01 Constr. rmsd 3.20683e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12030999 vol min/aver 0.337! load imb.: force 9.5% pme mesh/force 1.170 Step Time 12031000 24062.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42689e+03 2.44567e+04 1.81669e+04 2.20618e+02 3.53635e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60350e+04 -2.21686e+03 -2.58804e+05 5.88941e+02 -1.43590e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50416e+04 -8.85481e+04 3.70144e+05 2.94614e+02 3.92276e+01 Constr. rmsd 3.10544e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12031999 vol min/aver 0.346! load imb.: force 9.7% pme mesh/force 1.179 Step Time 12032000 24064.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41484e+03 2.46607e+04 1.79236e+04 1.94399e+02 3.30557e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59704e+04 -1.81839e+03 -2.59198e+05 5.93200e+02 -1.43953e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49401e+04 -8.90132e+04 3.70232e+05 2.94071e+02 -2.48527e+02 Constr. rmsd 2.86725e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12032999 vol min/aver 0.323! load imb.: force 10.2% pme mesh/force 1.152 Step Time 12033000 24066.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42599e+03 2.41469e+04 1.80614e+04 1.52787e+02 3.42763e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60033e+04 -2.07631e+03 -2.59339e+05 6.42796e+02 -1.44554e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50210e+04 -8.95331e+04 3.70379e+05 2.94504e+02 -4.15600e+02 Constr. rmsd 2.98072e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12033999 vol min/aver 0.331! load imb.: force 12.3% pme mesh/force 1.075 Step Time 12034000 24068.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47541e+03 2.40460e+04 1.80246e+04 2.00993e+02 3.37992e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59437e+04 -2.52251e+03 -2.58569e+05 6.20892e+02 -1.44400e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47127e+04 -8.96869e+04 3.70429e+05 2.92854e+02 -3.47025e+02 Constr. rmsd 3.01521e-06 DD step 12034999 vol min/aver 0.337 load imb.: force 13.6% pme mesh/force 1.154 Step Time 12035000 24070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64957e+03 2.42387e+04 1.79480e+04 1.76166e+02 3.44220e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59181e+04 -2.00495e+03 -2.59561e+05 6.28109e+02 -1.44565e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51521e+04 -8.94130e+04 3.70641e+05 2.95206e+02 -4.16390e+01 Constr. rmsd 2.93239e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12035999 vol min/aver 0.345! load imb.: force 10.9% pme mesh/force 1.040 Step Time 12036000 24072.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59102e+03 2.41495e+04 1.81200e+04 1.83045e+02 3.52777e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61433e+04 -2.73503e+03 -2.58871e+05 6.33732e+02 -1.44257e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49231e+04 -8.93343e+04 3.70674e+05 2.93980e+02 -1.99826e+02 Constr. rmsd 3.05592e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12036999 vol min/aver 0.344! load imb.: force 8.0% pme mesh/force 1.099 Step Time 12037000 24074.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52722e+03 2.40870e+04 1.79655e+04 1.73670e+02 3.44578e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61650e+04 -2.39937e+03 -2.59783e+05 5.86914e+02 -1.45231e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52606e+04 -8.99708e+04 3.70596e+05 2.95787e+02 -1.48772e+02 Constr. rmsd 3.06442e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12037999 vol min/aver 0.327! load imb.: force 8.7% pme mesh/force 1.108 Step Time 12038000 24076.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47004e+03 2.42154e+04 1.81139e+04 1.97510e+02 3.44811e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60167e+04 -3.35508e+03 -2.57948e+05 6.62527e+02 -1.44179e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44763e+04 -8.97023e+04 3.70592e+05 2.91588e+02 -4.99927e+02 Constr. rmsd 2.94504e-06 DD step 12038999 vol min/aver 0.363 load imb.: force 8.7% pme mesh/force 1.127 Step Time 12039000 24078.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58071e+03 2.43891e+04 1.80565e+04 1.84038e+02 3.41694e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60073e+04 -2.07446e+03 -2.58849e+05 6.63644e+02 -1.43625e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50465e+04 -8.85789e+04 3.70690e+05 2.94640e+02 -3.47129e+01 Constr. rmsd 2.81437e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12039999 vol min/aver 0.369! load imb.: force 10.6% pme mesh/force 1.116 Step Time 12040000 24080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31043e+03 2.43252e+04 1.80264e+04 1.96418e+02 3.53266e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59292e+04 -2.88236e+03 -2.57614e+05 6.33644e+02 -1.43542e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59325e+04 -8.76099e+04 3.70603e+05 2.99383e+02 2.23952e+02 Constr. rmsd 3.03218e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12040999 vol min/aver 0.353! load imb.: force 9.2% pme mesh/force 1.135 Step Time 12041000 24082.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51168e+03 2.43951e+04 1.80356e+04 1.98117e+02 3.48708e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59553e+04 -2.81761e+03 -2.58256e+05 6.18498e+02 -1.43873e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58936e+04 -8.79791e+04 3.70803e+05 2.99175e+02 3.66240e+02 Constr. rmsd 3.00472e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12041999 vol min/aver 0.330! load imb.: force 8.4% pme mesh/force 1.126 Step Time 12042000 24084.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49596e+03 2.46978e+04 1.82123e+04 1.68973e+02 3.38796e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60771e+04 -2.03761e+03 -2.59214e+05 6.12848e+02 -1.43599e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57502e+04 -8.78483e+04 3.70720e+05 2.98407e+02 -5.11650e+01 Constr. rmsd 3.11596e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12042999 vol min/aver 0.357! load imb.: force 8.0% pme mesh/force 1.133 Step Time 12043000 24086.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32877e+03 2.42975e+04 1.81120e+04 1.90342e+02 3.46961e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57186e+04 -2.45375e+03 -2.58801e+05 6.59513e+02 -1.44478e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53061e+04 -8.91720e+04 3.70969e+05 2.96030e+02 4.97950e+02 Constr. rmsd 3.04209e-06 DD step 12043999 vol min/aver 0.312 load imb.: force 11.3% pme mesh/force 1.153 Step Time 12044000 24088.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35467e+03 2.38443e+04 1.80082e+04 2.20258e+02 3.57790e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60475e+04 -2.40833e+03 -2.59110e+05 5.98922e+02 -1.44867e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48445e+04 -9.00223e+04 3.70867e+05 2.93559e+02 3.01280e+02 Constr. rmsd 2.90445e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 12044999 vol min/aver 0.327! load imb.: force 9.6% pme mesh/force 1.119 Step Time 12045000 24090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43061e+03 2.38682e+04 1.80497e+04 1.94955e+02 3.43197e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58348e+04 -2.66338e+03 -2.58841e+05 5.96796e+02 -1.45097e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50917e+04 -9.00056e+04 3.70879e+05 2.94882e+02 -4.08997e+02 Constr. rmsd 3.01488e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12045999 vol min/aver 0.324! load imb.: force 8.2% pme mesh/force 1.164 Step Time 12046000 24092.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47339e+03 2.38234e+04 1.81434e+04 1.70571e+02 3.56150e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61938e+04 -2.14731e+03 -2.59207e+05 6.44943e+02 -1.44343e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45569e+04 -8.97865e+04 3.70832e+05 2.92020e+02 3.22542e+02 Constr. rmsd 2.88309e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12046999 vol min/aver 0.317! load imb.: force 9.9% pme mesh/force 1.136 Step Time 12047000 24094.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41083e+03 2.40420e+04 1.79872e+04 1.64718e+02 3.47224e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61430e+04 -2.17017e+03 -2.59916e+05 6.05137e+02 -1.45261e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55888e+04 -8.96723e+04 3.70846e+05 2.97543e+02 3.58879e+02 Constr. rmsd 2.96418e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 12047999 vol min/aver 0.323! load imb.: force 12.1% pme mesh/force 1.119 Step Time 12048000 24096.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.75407e+03 2.42146e+04 1.79088e+04 2.04851e+02 3.42833e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57378e+04 -2.12724e+03 -2.59096e+05 5.68865e+02 -1.44406e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55556e+04 -8.88505e+04 3.70843e+05 2.97365e+02 -3.23274e+02 Constr. rmsd 2.97903e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12048999 vol min/aver 0.327! load imb.: force 9.0% pme mesh/force 1.105 Step Time 12049000 24098.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46198e+03 2.39097e+04 1.80669e+04 1.62606e+02 3.44969e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60556e+04 -2.15098e+03 -2.59114e+05 6.17549e+02 -1.44541e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58212e+04 -8.87196e+04 3.70923e+05 2.98787e+02 1.61966e+02 Constr. rmsd 3.05948e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 12049999 vol min/aver 0.317! load imb.: force 10.0% pme mesh/force 1.113 Step Time 12050000 24100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52758e+03 2.40078e+04 1.81140e+04 1.56604e+02 3.54321e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58362e+04 -2.31921e+03 -2.57948e+05 6.49955e+02 -1.43432e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53693e+04 -8.80630e+04 3.71053e+05 2.96369e+02 1.41176e+02 Constr. rmsd 3.00219e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12050999 vol min/aver 0.342! load imb.: force 10.5% pme mesh/force 1.099 Step Time 12051000 24102.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59631e+03 2.44130e+04 1.79602e+04 2.07904e+02 3.35436e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58797e+04 -2.48669e+03 -2.58879e+05 6.05609e+02 -1.44348e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55609e+04 -8.87874e+04 3.71008e+05 2.97394e+02 -2.18030e+02 Constr. rmsd 2.93840e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12051999 vol min/aver 0.326! load imb.: force 8.3% pme mesh/force 1.140 Step Time 12052000 24104.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64090e+03 2.43052e+04 1.79114e+04 2.17438e+02 3.44396e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57837e+04 -2.01935e+03 -2.59013e+05 5.85983e+02 -1.44143e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48858e+04 -8.92576e+04 3.71077e+05 2.93780e+02 -2.23935e+01 Constr. rmsd 2.98174e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12052999 vol min/aver 0.311! load imb.: force 10.0% pme mesh/force 1.120 Step Time 12053000 24106.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59755e+03 2.43221e+04 1.80065e+04 2.28098e+02 3.49974e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58894e+04 -2.79201e+03 -2.58157e+05 6.56370e+02 -1.43749e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55830e+04 -8.81659e+04 3.71252e+05 2.97512e+02 -1.27742e+02 Constr. rmsd 3.05797e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12053999 vol min/aver 0.331! load imb.: force 12.1% pme mesh/force 1.106 Step Time 12054000 24108.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42933e+03 2.47436e+04 1.81205e+04 1.72210e+02 3.43216e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58530e+04 -2.13914e+03 -2.58397e+05 6.19807e+02 -1.43165e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55672e+04 -8.75981e+04 3.71199e+05 2.97428e+02 3.51460e+02 Constr. rmsd 2.99851e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12054999 vol min/aver 0.348! load imb.: force 7.5% pme mesh/force 1.107 Step Time 12055000 24110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48673e+03 2.47940e+04 1.80519e+04 1.80161e+02 3.49620e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58338e+04 -2.34424e+03 -2.57890e+05 6.46811e+02 -1.42745e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57119e+04 -8.70332e+04 3.71175e+05 2.98202e+02 4.87844e+02 Constr. rmsd 2.91479e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12055999 vol min/aver 0.318! load imb.: force 8.4% pme mesh/force 1.162 Step Time 12056000 24112.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54825e+03 2.42100e+04 1.80278e+04 2.09873e+02 3.44313e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61146e+04 -2.34345e+03 -2.58602e+05 6.00472e+02 -1.43791e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57769e+04 -8.80143e+04 3.71199e+05 2.98550e+02 -1.90802e+02 Constr. rmsd 3.05425e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12056999 vol min/aver 0.329! load imb.: force 10.8% pme mesh/force 1.124 Step Time 12057000 24114.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57192e+03 2.45400e+04 1.80002e+04 1.68061e+02 3.49362e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60225e+04 -2.45855e+03 -2.58595e+05 6.55671e+02 -1.43602e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62350e+04 -8.73667e+04 3.71238e+05 3.01002e+02 -1.74231e+02 Constr. rmsd 3.14600e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 12057999 vol min/aver 0.321! load imb.: force 8.9% pme mesh/force 1.128 Step Time 12058000 24116.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67290e+03 2.43963e+04 1.80360e+04 1.51498e+02 3.45252e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58520e+04 -2.55347e+03 -2.57641e+05 5.94887e+02 -1.43038e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63738e+04 -8.66641e+04 3.71037e+05 3.01745e+02 -3.11996e+02 Constr. rmsd 3.13716e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12058999 vol min/aver 0.323! load imb.: force 7.8% pme mesh/force 1.149 Step Time 12059000 24118.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52742e+03 2.50491e+04 1.80321e+04 1.89412e+02 3.37963e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55752e+04 -3.24873e+03 -2.56200e+05 6.55588e+02 -1.42040e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56029e+04 -8.64376e+04 3.71075e+05 2.97619e+02 -6.56760e+02 Constr. rmsd 3.01532e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 12059999 vol min/aver 0.330! load imb.: force 9.6% pme mesh/force 1.133 Step Time 12060000 24120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52397e+03 2.45038e+04 1.81741e+04 1.89964e+02 3.46286e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58905e+04 -2.51829e+03 -2.57833e+05 6.45631e+02 -1.42960e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59798e+04 -8.69807e+04 3.71209e+05 2.99636e+02 4.68466e+01 Constr. rmsd 2.91402e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 12060999 vol min/aver 0.318! load imb.: force 10.4% pme mesh/force 1.134 Step Time 12061000 24122.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45222e+03 2.45108e+04 1.79507e+04 1.66228e+02 3.36740e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59697e+04 -1.59579e+03 -2.58957e+05 5.94381e+02 -1.43541e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64582e+04 -8.70827e+04 3.71292e+05 3.02197e+02 1.70054e+02 Constr. rmsd 3.16405e-06 DD step 12061999 vol min/aver 0.323 load imb.: force 7.4% pme mesh/force 1.129 Step Time 12062000 24124.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55238e+03 2.42523e+04 1.80703e+04 2.12538e+02 3.49012e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58984e+04 -2.34490e+03 -2.58312e+05 5.88836e+02 -1.43592e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49045e+04 -8.86877e+04 3.71387e+05 2.93880e+02 -4.45668e+01 Constr. rmsd 2.93046e-06 DD step 12062999 vol min/aver 0.329 load imb.: force 12.0% pme mesh/force 1.120 Step Time 12063000 24126.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57413e+03 2.45697e+04 1.79351e+04 1.91036e+02 3.37419e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57831e+04 -2.16437e+03 -2.58651e+05 6.86461e+02 -1.43702e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53860e+04 -8.83159e+04 3.71409e+05 2.96458e+02 -6.60505e+02 Constr. rmsd 2.98833e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12063999 vol min/aver 0.324! load imb.: force 10.3% pme mesh/force 1.107 Step Time 12064000 24128.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62669e+03 2.43531e+04 1.78997e+04 1.84924e+02 3.49711e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60791e+04 -1.84494e+03 -2.59730e+05 6.68207e+02 -1.44266e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58409e+04 -8.84249e+04 3.71592e+05 2.98892e+02 4.96225e+02 Constr. rmsd 3.11594e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12064999 vol min/aver 0.319! load imb.: force 10.5% pme mesh/force 1.155 Step Time 12065000 24130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53301e+03 2.42135e+04 1.79991e+04 2.18275e+02 3.37570e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57458e+04 -2.82500e+03 -2.58512e+05 6.04098e+02 -1.44647e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47834e+04 -8.98641e+04 3.71661e+05 2.93232e+02 -3.68329e+02 Constr. rmsd 3.08315e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 12065999 vol min/aver 0.321! load imb.: force 8.9% pme mesh/force 1.166 Step Time 12066000 24132.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53808e+03 2.43938e+04 1.79426e+04 2.15149e+02 3.45328e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59636e+04 -1.90267e+03 -2.59497e+05 6.65580e+02 -1.44227e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45291e+04 -8.96983e+04 3.71716e+05 2.91871e+02 -3.84959e+02 Constr. rmsd 2.97710e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 12066999 vol min/aver 0.324! load imb.: force 15.1% pme mesh/force 1.142 Step Time 12067000 24134.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46403e+03 2.39713e+04 1.78563e+04 2.07362e+02 3.42014e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59977e+04 -2.30921e+03 -2.59506e+05 6.67900e+02 -1.45231e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45674e+04 -9.06635e+04 3.71723e+05 2.92076e+02 -3.87798e+02 Constr. rmsd 2.96453e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 12067999 vol min/aver 0.316! load imb.: force 14.1% pme mesh/force 1.144 Step Time 12068000 24136.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58654e+03 2.41323e+04 1.79814e+04 1.73118e+02 3.51865e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59913e+04 -2.85939e+03 -2.58488e+05 6.09758e+02 -1.44354e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45294e+04 -8.98250e+04 3.71857e+05 2.91873e+02 2.84016e+02 Constr. rmsd 2.88597e-06 DD step 12068999 vol min/aver 0.313 load imb.: force 12.7% pme mesh/force 1.113 Step Time 12069000 24138.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56257e+03 2.43428e+04 1.77913e+04 1.66622e+02 3.36236e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58217e+04 -2.44572e+03 -2.59280e+05 6.16121e+02 -1.45062e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51590e+04 -8.99032e+04 3.71944e+05 2.95243e+02 -5.13763e+02 Constr. rmsd 2.92012e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 12069999 vol min/aver 0.324! load imb.: force 7.7% pme mesh/force 1.166 Step Time 12070000 24140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53750e+03 2.41283e+04 1.79121e+04 1.76235e+02 3.32929e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58761e+04 -2.80796e+03 -2.58605e+05 6.20050e+02 -1.44833e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58762e+04 -8.89573e+04 3.71898e+05 2.99081e+02 -1.25857e+02 Constr. rmsd 3.13151e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12070999 vol min/aver 0.339! load imb.: force 8.0% pme mesh/force 1.189 Step Time 12071000 24142.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53861e+03 2.43437e+04 1.79867e+04 1.55509e+02 3.50033e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60466e+04 -2.32629e+03 -2.59092e+05 5.97672e+02 -1.44250e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54160e+04 -8.88335e+04 3.71770e+05 2.96618e+02 -3.53833e+02 Constr. rmsd 3.03784e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 12071999 vol min/aver 0.343! load imb.: force 7.9% pme mesh/force 1.153 Step Time 12072000 24144.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72297e+03 2.43836e+04 1.78144e+04 1.77720e+02 3.26408e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58906e+04 -2.60435e+03 -2.58345e+05 6.44838e+02 -1.44051e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55302e+04 -8.85205e+04 3.71753e+05 2.97229e+02 -7.89049e+02 Constr. rmsd 2.98522e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 12072999 vol min/aver 0.337! load imb.: force 8.3% pme mesh/force 1.133 Step Time 12073000 24146.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38863e+03 2.49062e+04 1.79846e+04 1.71771e+02 3.35478e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59357e+04 -2.88869e+03 -2.57648e+05 6.19142e+02 -1.43176e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64207e+04 -8.67555e+04 3.71931e+05 3.01996e+02 -1.34235e+01 Constr. rmsd 3.11149e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12073999 vol min/aver 0.364! load imb.: force 7.4% pme mesh/force 1.172 Step Time 12074000 24148.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55378e+03 2.44390e+04 1.78636e+04 2.08627e+02 3.39785e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59231e+04 -2.44133e+03 -2.58831e+05 6.16028e+02 -1.44270e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57724e+04 -8.84981e+04 3.72036e+05 2.98526e+02 -1.40137e+02 Constr. rmsd 2.94477e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 12074999 vol min/aver 0.360! load imb.: force 6.9% pme mesh/force 1.155 Step Time 12075000 24150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32492e+03 2.46025e+04 1.79334e+04 1.98684e+02 3.55916e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60714e+04 -2.26557e+03 -2.58826e+05 6.28562e+02 -1.43773e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51528e+04 -8.86197e+04 3.71942e+05 2.95210e+02 6.05471e+02 Constr. rmsd 3.01092e-06 DD step 12075999 vol min/aver 0.361 load imb.: force 10.9% pme mesh/force 1.091 Step Time 12076000 24152.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46229e+03 2.43659e+04 1.78718e+04 1.75853e+02 3.44121e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59531e+04 -1.98054e+03 -2.59391e+05 6.61937e+02 -1.44439e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57298e+04 -8.87094e+04 3.72092e+05 2.98298e+02 2.93768e+02 Constr. rmsd 2.94866e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 12076999 vol min/aver 0.369! load imb.: force 13.3% pme mesh/force 1.152 Step Time 12077000 24154.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49078e+03 2.45122e+04 1.77614e+04 1.60194e+02 3.27713e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60848e+04 -2.53283e+03 -2.58714e+05 6.98580e+02 -1.44262e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51881e+04 -8.90736e+04 3.72220e+05 2.95399e+02 -8.78343e+01 Constr. rmsd 2.96543e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 12077999 vol min/aver 0.350! load imb.: force 10.6% pme mesh/force 1.137 Step Time 12078000 24156.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49858e+03 2.45019e+04 1.78278e+04 1.79351e+02 3.46396e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60452e+04 -2.90749e+03 -2.58243e+05 6.47551e+02 -1.43986e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54826e+04 -8.85036e+04 3.72151e+05 2.96975e+02 -2.58345e+02 Constr. rmsd 2.85499e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 12078999 vol min/aver 0.369! load imb.: force 23.0% pme mesh/force 1.024 Step Time 12079000 24158.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39800e+03 2.45853e+04 1.78274e+04 1.73758e+02 3.30698e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58037e+04 -2.79679e+03 -2.58136e+05 6.16914e+02 -1.44221e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49058e+04 -8.93155e+04 3.72081e+05 2.93887e+02 -4.78361e+02 Constr. rmsd 3.03541e-06 DD step 12079999 vol min/aver 0.365 load imb.: force 11.2% pme mesh/force 1.102 Step Time 12080000 24160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35747e+03 2.42719e+04 1.77071e+04 1.70450e+02 3.42568e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60557e+04 -1.65737e+03 -2.59585e+05 6.37515e+02 -1.44617e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47251e+04 -8.98915e+04 3.72089e+05 2.92920e+02 1.95768e+02 Constr. rmsd 2.86278e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12080999 vol min/aver 0.356! load imb.: force 11.8% pme mesh/force 1.120 Step Time 12081000 24162.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52675e+03 2.40180e+04 1.79002e+04 2.43189e+02 3.46861e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60482e+04 -1.82693e+03 -2.59685e+05 5.98117e+02 -1.44709e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49555e+04 -8.97538e+04 3.72325e+05 2.94154e+02 6.76535e+02 Constr. rmsd 3.02540e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 12081999 vol min/aver 0.336! load imb.: force 26.8% pme mesh/force 0.984 Step Time 12082000 24164.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43656e+03 2.47347e+04 1.80769e+04 1.66773e+02 3.49083e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59527e+04 -2.34866e+03 -2.58839e+05 6.28392e+02 -1.43701e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45657e+04 -8.91355e+04 3.72337e+05 2.92067e+02 6.64124e+02 Constr. rmsd 2.87207e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12082999 vol min/aver 0.304! load imb.: force 30.7% pme mesh/force 1.014 Step Time 12083000 24166.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28655e+03 2.42609e+04 1.78615e+04 1.61545e+02 3.36720e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60104e+04 -2.67196e+03 -2.58780e+05 6.15745e+02 -1.44888e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54857e+04 -8.94026e+04 3.72204e+05 2.96991e+02 -5.62770e+02 Constr. rmsd 3.02944e-06 DD step 12083999 vol min/aver 0.327 load imb.: force 20.7% pme mesh/force 1.059 Step Time 12084000 24168.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.73090e+03 2.45105e+04 1.77320e+04 1.89273e+02 3.37028e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59672e+04 -2.94588e+03 -2.58502e+05 5.97716e+02 -1.44350e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52076e+04 -8.91421e+04 3.72333e+05 2.95503e+02 -1.68189e+02 Constr. rmsd 3.02958e-06 DD step 12084999 vol min/aver 0.263 load imb.: force 23.0% pme mesh/force 1.020 Step Time 12085000 24170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51108e+03 2.44485e+04 1.78226e+04 1.75518e+02 3.43468e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60169e+04 -2.10825e+03 -2.58618e+05 5.99249e+02 -1.43718e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53830e+04 -8.83351e+04 3.72388e+05 2.96441e+02 -1.75802e+01 Constr. rmsd 3.01491e-06 DD step 12085999 vol min/aver 0.273 load imb.: force 11.7% pme mesh/force 1.116 Step Time 12086000 24172.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59221e+03 2.41501e+04 1.79587e+04 1.53774e+02 3.40489e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61158e+04 -2.94682e+03 -2.58113e+05 6.54795e+02 -1.44030e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55205e+04 -8.85090e+04 3.72474e+05 2.97178e+02 -4.38432e+02 Constr. rmsd 3.11460e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12086999 vol min/aver 0.319! load imb.: force 10.6% pme mesh/force 1.115 Step Time 12087000 24174.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41117e+03 2.42170e+04 1.80145e+04 2.00050e+02 3.36189e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58611e+04 -2.31977e+03 -2.59375e+05 6.17946e+02 -1.45011e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50788e+04 -8.99320e+04 3.72510e+05 2.94813e+02 2.08230e+02 Constr. rmsd 2.97200e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12087999 vol min/aver 0.314! load imb.: force 21.4% pme mesh/force 1.041 Step Time 12088000 24176.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28340e+03 2.43124e+04 1.79338e+04 1.97300e+02 3.47336e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58115e+04 -2.84269e+03 -2.57869e+05 5.95730e+02 -1.44104e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52170e+04 -8.88867e+04 3.72384e+05 2.95553e+02 2.43474e+02 Constr. rmsd 3.00912e-06 DD step 12088999 vol min/aver 0.326 load imb.: force 15.3% pme mesh/force 1.059 Step Time 12089000 24178.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60050e+03 2.40908e+04 1.81389e+04 1.80181e+02 3.49220e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56859e+04 -2.30715e+03 -2.59036e+05 6.04986e+02 -1.44549e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50047e+04 -8.95448e+04 3.72605e+05 2.94417e+02 -2.16561e+02 Constr. rmsd 3.01836e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12089999 vol min/aver 0.319! load imb.: force 11.7% pme mesh/force 1.070 Step Time 12090000 24180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58897e+03 2.47429e+04 1.79867e+04 1.65299e+02 3.44924e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56632e+04 -1.86523e+03 -2.59244e+05 6.02436e+02 -1.43911e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55412e+04 -8.83696e+04 3.72572e+05 2.97288e+02 1.51923e+01 Constr. rmsd 3.21391e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 12090999 vol min/aver 0.299! load imb.: force 11.1% pme mesh/force 1.134 Step Time 12091000 24182.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40714e+03 2.46227e+04 1.78190e+04 2.12106e+02 3.39661e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57928e+04 -2.53756e+03 -2.58579e+05 6.16507e+02 -1.44250e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52031e+04 -8.90469e+04 3.72497e+05 2.95479e+02 -2.41295e+02 Constr. rmsd 2.99665e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 12091999 vol min/aver 0.325! load imb.: force 20.8% pme mesh/force 1.014 Step Time 12092000 24184.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47849e+03 2.44348e+04 1.78437e+04 1.87197e+02 3.41982e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56790e+04 -1.95617e+03 -2.59482e+05 6.05080e+02 -1.44790e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53399e+04 -8.94501e+04 3.72560e+05 2.96211e+02 -1.65622e+02 Constr. rmsd 2.94871e-06 DD step 12092999 vol min/aver 0.321 load imb.: force 16.1% pme mesh/force 1.048 Step Time 12093000 24186.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21764e+03 2.46823e+04 1.80584e+04 1.99895e+02 3.46892e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56162e+04 -2.09065e+03 -2.58323e+05 5.99745e+02 -1.43570e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46957e+04 -8.88747e+04 3.72650e+05 2.92763e+02 8.58205e+02 Constr. rmsd 2.81842e-06 DD step 12093999 vol min/aver 0.315 load imb.: force 14.9% pme mesh/force 1.121 Step Time 12094000 24188.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35700e+03 2.46438e+04 1.80244e+04 2.07686e+02 3.38435e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58170e+04 -1.89604e+03 -2.58439e+05 6.51108e+02 -1.43249e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50875e+04 -8.81620e+04 3.72644e+05 2.94860e+02 3.47651e+01 Constr. rmsd 2.92426e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12094999 vol min/aver 0.323! load imb.: force 15.3% pme mesh/force 1.113 Step Time 12095000 24190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35686e+03 2.41556e+04 1.79238e+04 1.83863e+02 3.44105e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58085e+04 -1.71573e+03 -2.59446e+05 6.04396e+02 -1.44688e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53926e+04 -8.92952e+04 3.72740e+05 2.96493e+02 1.28514e+02 Constr. rmsd 3.12535e-06 DD step 12095999 vol min/aver 0.339 load imb.: force 20.8% pme mesh/force 1.048 Step Time 12096000 24192.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61992e+03 2.41767e+04 1.79540e+04 1.73380e+02 3.47860e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59509e+04 -2.33183e+03 -2.59372e+05 6.00639e+02 -1.44750e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56239e+04 -8.91257e+04 3.72753e+05 2.97731e+02 6.80859e+01 Constr. rmsd 2.97803e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12096999 vol min/aver 0.328! load imb.: force 24.1% pme mesh/force 0.997 Step Time 12097000 24194.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55926e+03 2.45156e+04 1.78333e+04 1.77954e+02 3.32780e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59024e+04 -3.15438e+03 -2.57726e+05 6.17461e+02 -1.43946e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49186e+04 -8.90276e+04 3.72918e+05 2.93956e+02 -6.52557e+02 Constr. rmsd 3.05374e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12097999 vol min/aver 0.350! load imb.: force 12.4% pme mesh/force 1.122 Step Time 12098000 24196.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62641e+03 2.45016e+04 1.78306e+04 1.77269e+02 3.36184e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58590e+04 -2.33334e+03 -2.59716e+05 6.29176e+02 -1.45064e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47083e+04 -9.03552e+04 3.72918e+05 2.92830e+02 -4.82275e+02 Constr. rmsd 2.92564e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 12098999 vol min/aver 0.313! load imb.: force 17.9% pme mesh/force 1.023 Step Time 12099000 24198.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44416e+03 2.47796e+04 1.79072e+04 2.06855e+02 3.47431e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60059e+04 -2.12263e+03 -2.59546e+05 6.19597e+02 -1.44231e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46621e+04 -8.95692e+04 3.72977e+05 2.92583e+02 2.47107e+02 Constr. rmsd 2.83541e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12099999 vol min/aver 0.307! load imb.: force 13.0% pme mesh/force 1.108 Step Time 12100000 24200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53160e+03 2.38528e+04 1.81244e+04 2.09598e+02 3.40378e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59224e+04 -2.47123e+03 -2.59006e+05 6.30932e+02 -1.44801e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45012e+04 -9.03001e+04 3.72963e+05 2.91722e+02 -3.24361e+02 Constr. rmsd 3.05237e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 12100999 vol min/aver 0.318! load imb.: force 12.4% pme mesh/force 1.142 Step Time 12101000 24202.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36132e+03 2.42117e+04 1.79557e+04 1.83518e+02 3.40315e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58279e+04 -2.05035e+03 -2.59437e+05 6.27184e+02 -1.44916e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48346e+04 -9.00819e+04 3.73063e+05 2.93506e+02 3.08659e+01 Constr. rmsd 3.04958e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 12101999 vol min/aver 0.313! load imb.: force 13.3% pme mesh/force 1.112 Step Time 12102000 24204.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39334e+03 2.46764e+04 1.80448e+04 2.41182e+02 3.27723e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57036e+04 -2.37236e+03 -2.58371e+05 6.20290e+02 -1.43787e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56467e+04 -8.81400e+04 3.73107e+05 2.97853e+02 2.77977e+02 Constr. rmsd 3.05253e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12102999 vol min/aver 0.302! load imb.: force 30.0% pme mesh/force 0.967 Step Time 12103000 24206.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42990e+03 2.40482e+04 1.80399e+04 1.63885e+02 3.46037e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59363e+04 -2.71270e+03 -2.58552e+05 5.87421e+02 -1.44598e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50379e+04 -8.95604e+04 3.73163e+05 2.94594e+02 -1.43432e+01 Constr. rmsd 2.94838e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12103999 vol min/aver 0.329! load imb.: force 24.8% pme mesh/force 1.013 Step Time 12104000 24208.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47560e+03 2.42885e+04 1.79310e+04 1.68753e+02 3.42289e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58122e+04 -2.23451e+03 -2.58632e+05 5.70104e+02 -1.44197e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51519e+04 -8.90455e+04 3.73174e+05 2.95205e+02 7.60567e+01 Constr. rmsd 2.99429e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12104999 vol min/aver 0.325! load imb.: force 13.6% pme mesh/force 1.119 Step Time 12105000 24210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37911e+03 2.37970e+04 1.78431e+04 1.60559e+02 3.45834e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60155e+04 -2.31052e+03 -2.59215e+05 6.15603e+02 -1.45257e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56008e+04 -8.96559e+04 3.73077e+05 2.97607e+02 -3.97834e+02 Constr. rmsd 3.10928e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12105999 vol min/aver 0.350! load imb.: force 9.3% pme mesh/force 1.141 Step Time 12106000 24212.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53557e+03 2.43700e+04 1.78420e+04 2.07868e+02 3.43725e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61028e+04 -1.91969e+03 -2.59480e+05 6.66093e+02 -1.44238e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53681e+04 -8.88694e+04 3.73128e+05 2.96362e+02 2.32088e+02 Constr. rmsd 3.03487e-06 DD step 12106999 vol min/aver 0.321 load imb.: force 21.3% pme mesh/force 1.029 Step Time 12107000 24214.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42182e+03 2.41645e+04 1.78250e+04 1.65839e+02 3.39497e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60258e+04 -1.98599e+03 -2.59636e+05 6.36327e+02 -1.44987e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56051e+04 -8.93823e+04 3.73158e+05 2.97630e+02 7.99076e+01 Constr. rmsd 3.07384e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12107999 vol min/aver 0.362! load imb.: force 19.8% pme mesh/force 1.089 Step Time 12108000 24216.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65053e+03 2.40002e+04 1.79501e+04 1.99856e+02 3.50104e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59981e+04 -1.93081e+03 -2.59697e+05 6.27323e+02 -1.44700e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52100e+04 -8.94905e+04 3.73312e+05 2.95516e+02 -5.70833e+01 Constr. rmsd 3.00822e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12108999 vol min/aver 0.350! load imb.: force 24.8% pme mesh/force 1.008 Step Time 12109000 24218.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52061e+03 2.42082e+04 1.79765e+04 1.88574e+02 3.50759e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60456e+04 -2.56999e+03 -2.59036e+05 6.09184e+02 -1.44550e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50106e+04 -8.95396e+04 3.73405e+05 2.94448e+02 1.03080e+02 Constr. rmsd 2.87928e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12109999 vol min/aver 0.326! load imb.: force 17.2% pme mesh/force 1.072 Step Time 12110000 24220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63092e+03 2.43454e+04 1.79792e+04 1.67087e+02 3.56686e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60638e+04 -1.74323e+03 -2.59664e+05 6.22481e+02 -1.44031e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51144e+04 -8.89169e+04 3.73300e+05 2.95004e+02 1.85258e+02 Constr. rmsd 2.88758e-06 DD step 12110999 vol min/aver 0.339 load imb.: force 10.7% pme mesh/force 1.122 Step Time 12111000 24222.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69410e+03 2.43215e+04 1.80954e+04 1.81173e+02 3.38440e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59806e+04 -1.62084e+03 -2.59719e+05 5.99275e+02 -1.44083e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51535e+04 -8.89298e+04 3.73321e+05 2.95213e+02 1.51028e+02 Constr. rmsd 2.87111e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 12111999 vol min/aver 0.335! load imb.: force 23.3% pme mesh/force 1.049 Step Time 12112000 24224.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38440e+03 2.42860e+04 1.79345e+04 1.79943e+02 3.48012e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61867e+04 -2.51158e+03 -2.58679e+05 6.44955e+02 -1.44094e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48692e+04 -8.92246e+04 3.73324e+05 2.93691e+02 -3.93215e+02 Constr. rmsd 2.94575e-06 DD step 12112999 vol min/aver 0.331 load imb.: force 13.1% pme mesh/force 1.080 Step Time 12113000 24226.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50450e+03 2.43214e+04 1.80523e+04 1.83977e+02 3.54804e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62971e+04 -3.08198e+03 -2.57559e+05 6.24246e+02 -1.43109e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58938e+04 -8.72152e+04 3.73256e+05 2.99176e+02 -2.69259e+02 Constr. rmsd 3.04434e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 12113999 vol min/aver 0.308! load imb.: force 20.6% pme mesh/force 1.049 Step Time 12114000 24228.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45341e+03 2.46424e+04 1.80443e+04 2.09842e+02 3.42317e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61677e+04 -2.42282e+03 -2.57831e+05 6.39849e+02 -1.42673e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53154e+04 -8.73579e+04 3.73319e+05 2.96080e+02 -9.95666e+01 Constr. rmsd 3.00957e-06 DD step 12114999 vol min/aver 0.298 load imb.: force 21.2% pme mesh/force 1.026 Step Time 12115000 24230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52628e+03 2.44426e+04 1.79967e+04 1.82264e+02 3.37834e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61852e+04 -2.61976e+03 -2.58465e+05 6.36904e+02 -1.43736e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57628e+04 -8.79736e+04 3.73394e+05 2.98475e+02 -3.36083e+02 Constr. rmsd 3.08093e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 12115999 vol min/aver 0.315! load imb.: force 22.0% pme mesh/force 1.014 Step Time 12116000 24232.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36380e+03 2.46075e+04 1.79700e+04 2.27913e+02 3.47394e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62721e+04 -2.09481e+03 -2.58487e+05 6.38833e+02 -1.43027e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61147e+04 -8.69128e+04 3.73577e+05 3.00358e+02 2.05627e+02 Constr. rmsd 3.13965e-06 DD step 12116999 vol min/aver 0.316 load imb.: force 11.5% pme mesh/force 1.123 Step Time 12117000 24234.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39692e+03 2.47239e+04 1.78922e+04 1.87353e+02 3.45175e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62085e+04 -1.83970e+03 -2.59229e+05 6.19044e+02 -1.43589e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54321e+04 -8.81564e+04 3.73438e+05 2.96705e+02 5.55931e+02 Constr. rmsd 2.96833e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 12117999 vol min/aver 0.310! load imb.: force 8.5% pme mesh/force 1.103 Step Time 12118000 24236.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49007e+03 2.43899e+04 1.79526e+04 1.51620e+02 3.40728e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62614e+04 -2.44686e+03 -2.58956e+05 5.81894e+02 -1.44168e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53681e+04 -8.87995e+04 3.73519e+05 2.96362e+02 -1.51061e+02 Constr. rmsd 3.03778e-06 DD step 12118999 vol min/aver 0.285 load imb.: force 9.0% pme mesh/force 1.095 Step Time 12119000 24238.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47745e+03 2.43082e+04 1.80909e+04 2.29978e+02 3.37780e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63104e+04 -2.10435e+03 -2.59811e+05 6.44370e+02 -1.44476e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46637e+04 -8.98122e+04 3.73650e+05 2.92591e+02 -4.31464e+02 Constr. rmsd 2.94049e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12119999 vol min/aver 0.277! load imb.: force 15.6% pme mesh/force 1.076 Step Time 12120000 24240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50519e+03 2.40452e+04 1.78670e+04 1.93075e+02 3.35580e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62412e+04 -2.27754e+03 -2.59405e+05 6.17472e+02 -1.44857e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46687e+04 -9.01884e+04 3.73684e+05 2.92618e+02 -5.00218e+02 Constr. rmsd 2.92819e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 12120999 vol min/aver 0.260! load imb.: force 18.4% pme mesh/force 1.082 Step Time 12121000 24242.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36204e+03 2.41821e+04 1.78672e+04 1.58167e+02 3.40158e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62760e+04 -1.99417e+03 -2.59558e+05 6.25790e+02 -1.44679e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53514e+04 -8.93278e+04 3.73819e+05 2.96273e+02 2.89232e+02 Constr. rmsd 3.03821e-06 DD step 12121999 vol min/aver 0.277 load imb.: force 9.4% pme mesh/force 1.205 Step Time 12122000 24244.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51261e+03 2.39106e+04 1.80075e+04 2.06473e+02 3.46206e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62553e+04 -2.00734e+03 -2.59656e+05 6.33914e+02 -1.44675e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54231e+04 -8.92519e+04 3.73822e+05 2.96656e+02 3.94440e+02 Constr. rmsd 2.97164e-06 DD step 12122999 vol min/aver 0.268 load imb.: force 24.2% pme mesh/force 1.017 Step Time 12123000 24246.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51590e+03 2.46207e+04 1.78805e+04 1.47436e+02 3.40263e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61992e+04 -2.46102e+03 -2.59092e+05 5.74351e+02 -1.44212e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51349e+04 -8.90770e+04 3.73776e+05 2.95114e+02 -2.32722e+02 Constr. rmsd 3.03168e-06 DD step 12123999 vol min/aver 0.327 load imb.: force 22.5% pme mesh/force 1.015 Step Time 12124000 24248.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21728e+03 2.43821e+04 1.78839e+04 2.21905e+02 3.50481e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63871e+04 -2.26924e+03 -2.58973e+05 6.17992e+02 -1.44027e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52385e+04 -8.87883e+04 3.73886e+05 2.95668e+02 5.36775e+02 Constr. rmsd 2.91410e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 12124999 vol min/aver 0.338! load imb.: force 16.3% pme mesh/force 1.042 Step Time 12125000 24250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52627e+03 2.39860e+04 1.79663e+04 1.90045e+02 3.43013e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62697e+04 -2.49193e+03 -2.59175e+05 6.03268e+02 -1.44695e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51859e+04 -8.95090e+04 3.74063e+05 2.95386e+02 2.79663e+02 Constr. rmsd 3.04068e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 12125999 vol min/aver 0.332! load imb.: force 11.6% pme mesh/force 1.152 Step Time 12126000 24252.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48658e+03 2.45722e+04 1.80499e+04 1.79012e+02 3.55241e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62497e+04 -2.10666e+03 -2.59127e+05 6.64914e+02 -1.43479e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52722e+04 -8.82069e+04 3.74085e+05 2.95849e+02 4.77238e+02 Constr. rmsd 3.04744e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 12126999 vol min/aver 0.336! load imb.: force 20.6% pme mesh/force 1.006 Step Time 12127000 24254.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40025e+03 2.40294e+04 1.79171e+04 1.78260e+02 3.50701e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64572e+04 -1.67077e+03 -2.60443e+05 6.17625e+02 -1.45007e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48743e+04 -9.01331e+04 3.74162e+05 2.93719e+02 6.56254e+02 Constr. rmsd 3.01251e-06 DD step 12127999 vol min/aver 0.354 load imb.: force 16.1% pme mesh/force 1.046 Step Time 12128000 24256.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36409e+03 2.40269e+04 1.78325e+04 1.34916e+02 3.47179e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64228e+04 -2.70352e+03 -2.58921e+05 5.96929e+02 -1.44775e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53929e+04 -8.93818e+04 3.74122e+05 2.96495e+02 -1.39892e+01 Constr. rmsd 3.00273e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 12128999 vol min/aver 0.305! load imb.: force 23.5% pme mesh/force 1.013 Step Time 12129000 24258.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36554e+03 2.43441e+04 1.79372e+04 1.95705e+02 3.40733e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60564e+04 -2.20963e+03 -2.59193e+05 6.29197e+02 -1.44467e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58771e+04 -8.85898e+04 3.74065e+05 2.99086e+02 -1.91419e+02 Constr. rmsd 3.09383e-06 DD step 12129999 vol min/aver 0.323 load imb.: force 13.4% pme mesh/force 1.089 Step Time 12130000 24260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36806e+03 2.43629e+04 1.79159e+04 2.26705e+02 3.46492e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63585e+04 -2.71682e+03 -2.58619e+05 5.88919e+02 -1.44050e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46796e+04 -8.93706e+04 3.74156e+05 2.92677e+02 4.42713e+01 Constr. rmsd 2.83307e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 12130999 vol min/aver 0.305! load imb.: force 16.8% pme mesh/force 1.020 Step Time 12131000 24262.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35435e+03 2.46295e+04 1.78819e+04 1.89007e+02 3.47946e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62016e+04 -2.06996e+03 -2.59215e+05 6.40542e+02 -1.43909e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55618e+04 -8.83470e+04 3.74075e+05 2.97399e+02 6.54492e+02 Constr. rmsd 2.99679e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12131999 vol min/aver 0.302! load imb.: force 11.5% pme mesh/force 1.102 Step Time 12132000 24264.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46489e+03 2.43095e+04 1.79243e+04 1.79873e+02 3.48440e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63000e+04 -3.05475e+03 -2.58359e+05 6.17776e+02 -1.44133e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50306e+04 -8.91026e+04 3.74122e+05 2.94556e+02 -1.69357e+01 Constr. rmsd 3.11543e-06 DD step 12132999 vol min/aver 0.299 load imb.: force 11.0% pme mesh/force 1.104 Step Time 12133000 24266.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54432e+03 2.43839e+04 1.77259e+04 1.75240e+02 3.43912e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62548e+04 -2.96842e+03 -2.58214e+05 6.01573e+02 -1.44057e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51068e+04 -8.89503e+04 3.74134e+05 2.94963e+02 -1.35094e+02 Constr. rmsd 3.01406e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 12133999 vol min/aver 0.302! load imb.: force 12.3% pme mesh/force 1.101 Step Time 12134000 24268.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61401e+03 2.43789e+04 1.77692e+04 1.74009e+02 3.40545e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60524e+04 -3.04485e+03 -2.58149e+05 6.21622e+02 -1.44178e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51891e+04 -8.89893e+04 3.74220e+05 2.95404e+02 -5.28444e+02 Constr. rmsd 2.94395e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 12134999 vol min/aver 0.309! load imb.: force 15.3% pme mesh/force 1.036 Step Time 12135000 24270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56490e+03 2.44568e+04 1.79799e+04 1.94912e+02 3.36758e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60736e+04 -2.60585e+03 -2.57880e+05 6.60034e+02 -1.43189e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53385e+04 -8.78501e+04 3.74163e+05 2.96204e+02 6.34457e+01 Constr. rmsd 3.06732e-06 DD step 12135999 vol min/aver 0.339 load imb.: force 13.2% pme mesh/force 1.122 Step Time 12136000 24272.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43727e+03 2.43475e+04 1.78999e+04 2.00360e+02 3.46246e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63256e+04 -2.24959e+03 -2.58943e+05 6.25948e+02 -1.43893e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64104e+04 -8.74830e+04 3.74067e+05 3.01941e+02 -3.38574e+02 Constr. rmsd 3.00600e-06 DD step 12136999 vol min/aver 0.262 load imb.: force 20.2% pme mesh/force 1.041 Step Time 12137000 24274.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29272e+03 2.39352e+04 1.79125e+04 1.68229e+02 3.49398e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63781e+04 -1.21760e+03 -2.59766e+05 6.22936e+02 -1.44180e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53536e+04 -8.88266e+04 3.74071e+05 2.96284e+02 9.87895e+02 Constr. rmsd 3.03090e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 12137999 vol min/aver 0.309! load imb.: force 15.3% pme mesh/force 1.096 Step Time 12138000 24276.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57430e+03 2.41505e+04 1.80808e+04 2.02320e+02 3.45991e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62464e+04 -3.05301e+03 -2.58313e+05 6.56547e+02 -1.43995e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52007e+04 -8.87941e+04 3.74316e+05 2.95466e+02 -5.23060e+02 Constr. rmsd 2.91124e-06 DD step 12138999 vol min/aver 0.305 load imb.: force 13.5% pme mesh/force 1.097 Step Time 12139000 24278.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66701e+03 2.45639e+04 1.79971e+04 1.73804e+02 3.36723e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63730e+04 -2.80450e+03 -2.58997e+05 6.20771e+02 -1.44039e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56448e+04 -8.83940e+04 3.74527e+05 2.97843e+02 -3.62810e+02 Constr. rmsd 3.08760e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 12139999 vol min/aver 0.308! load imb.: force 11.1% pme mesh/force 1.092 Step Time 12140000 24280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51784e+03 2.40200e+04 1.80533e+04 1.66770e+02 3.48088e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62930e+04 -2.47615e+03 -2.59077e+05 6.13162e+02 -1.44409e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54879e+04 -8.89208e+04 3.74444e+05 2.97003e+02 2.12351e+02 Constr. rmsd 3.15607e-06 DD step 12140999 vol min/aver 0.343 load imb.: force 15.9% pme mesh/force 1.078 Step Time 12141000 24282.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42951e+03 2.42064e+04 1.80824e+04 1.61460e+02 3.51913e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61595e+04 -2.45989e+03 -2.59068e+05 6.33455e+02 -1.44336e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52117e+04 -8.91242e+04 3.74379e+05 2.95525e+02 -2.12684e+02 Constr. rmsd 2.90027e-06 DD step 12141999 vol min/aver 0.353 load imb.: force 21.6% pme mesh/force 1.023 Step Time 12142000 24284.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56627e+03 2.43329e+04 1.79607e+04 1.85647e+02 3.37986e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61362e+04 -2.68814e+03 -2.58787e+05 6.29246e+02 -1.44284e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56784e+04 -8.86056e+04 3.74535e+05 2.98023e+02 -2.71525e+02 Constr. rmsd 3.08374e-06 DD step 12142999 vol min/aver 0.347 load imb.: force 11.4% pme mesh/force 1.102 Step Time 12143000 24286.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47419e+03 2.42224e+04 1.78205e+04 2.22744e+02 3.30675e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61476e+04 -1.88621e+03 -2.59919e+05 6.27196e+02 -1.44984e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56385e+04 -8.93454e+04 3.74491e+05 2.97809e+02 -8.67826e+01 Constr. rmsd 3.02862e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 12143999 vol min/aver 0.348! load imb.: force 11.6% pme mesh/force 1.151 Step Time 12144000 24288.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62656e+03 2.44632e+04 1.78666e+04 1.64107e+02 3.39747e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60373e+04 -2.37094e+03 -2.59145e+05 5.99426e+02 -1.44362e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54452e+04 -8.89163e+04 3.74562e+05 2.96775e+02 -3.14736e+02 Constr. rmsd 3.02131e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 12144999 vol min/aver 0.340! load imb.: force 21.2% pme mesh/force 1.035 Step Time 12145000 24290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55500e+03 2.37821e+04 1.78840e+04 1.57748e+02 3.38212e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61057e+04 -1.56486e+03 -2.60153e+05 6.17163e+02 -1.45234e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54070e+04 -8.98269e+04 3.74688e+05 2.96570e+02 1.94162e+02 Constr. rmsd 2.92509e-06 DD step 12145999 vol min/aver 0.335 load imb.: force 17.5% pme mesh/force 1.051 Step Time 12146000 24292.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49589e+03 2.45396e+04 1.80888e+04 1.75228e+02 3.45027e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60587e+04 -2.42222e+03 -2.59262e+05 5.86949e+02 -1.44289e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51474e+04 -8.91415e+04 3.74680e+05 2.95181e+02 4.64866e+02 Constr. rmsd 2.95832e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 12146999 vol min/aver 0.338! load imb.: force 19.1% pme mesh/force 1.006 Step Time 12147000 24294.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39305e+03 2.40566e+04 1.80571e+04 1.57631e+02 3.47635e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61680e+04 -2.24305e+03 -2.59385e+05 6.23202e+02 -1.44696e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55805e+04 -8.91153e+04 3.74834e+05 2.97499e+02 -8.40932e+01 Constr. rmsd 2.96219e-06 DD step 12147999 vol min/aver 0.342 load imb.: force 12.5% pme mesh/force 1.115 Step Time 12148000 24296.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46617e+03 2.42787e+04 1.79023e+04 2.04449e+02 3.51100e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62479e+04 -1.59428e+03 -2.60404e+05 6.07348e+02 -1.44780e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54802e+04 -8.93002e+04 3.74750e+05 2.96962e+02 5.52179e+02 Constr. rmsd 3.04753e-06 DD step 12148999 vol min/aver 0.329 load imb.: force 14.4% pme mesh/force 1.082 Step Time 12149000 24298.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53223e+03 2.43291e+04 1.80533e+04 1.53645e+02 3.46653e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62490e+04 -2.17370e+03 -2.59323e+05 6.21557e+02 -1.44092e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54321e+04 -8.86596e+04 3.74798e+05 2.96704e+02 -2.97634e+02 Constr. rmsd 2.99090e-06 DD step 12149999 vol min/aver 0.379 load imb.: force 15.9% pme mesh/force 1.064 Step Time 12150000 24300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44429e+03 2.46769e+04 1.80945e+04 2.00332e+02 3.64213e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60208e+04 -2.39398e+03 -2.59256e+05 6.30765e+02 -1.43940e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64033e+04 -8.75367e+04 3.75006e+05 3.01903e+02 7.04167e+02 Constr. rmsd 3.13346e-06 DD step 12150999 vol min/aver 0.324 load imb.: force 12.3% pme mesh/force 1.086 Step Time 12151000 24302.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.79760e+03 2.43996e+04 1.80384e+04 1.61690e+02 3.39215e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61747e+04 -2.22328e+03 -2.59240e+05 6.25643e+02 -1.43874e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53457e+04 -8.85281e+04 3.75047e+05 2.96242e+02 -4.17465e+01 Constr. rmsd 3.02324e-06 DD step 12151999 vol min/aver 0.256 load imb.: force 12.7% pme mesh/force 1.127 Step Time 12152000 24304.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38193e+03 2.39935e+04 1.80159e+04 1.92232e+02 3.50826e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62765e+04 -2.08959e+03 -2.59809e+05 6.17000e+02 -1.44914e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52767e+04 -8.96370e+04 3.74979e+05 2.95873e+02 2.90114e+02 Constr. rmsd 2.89358e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 12152999 vol min/aver 0.333! load imb.: force 18.1% pme mesh/force 1.112 Step Time 12153000 24306.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46667e+03 2.43410e+04 1.78653e+04 1.69709e+02 3.35767e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63441e+04 -2.69384e+03 -2.59257e+05 6.50217e+02 -1.44756e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51510e+04 -8.96050e+04 3.75125e+05 2.95200e+02 -7.67865e+00 Constr. rmsd 3.04049e-06 DD step 12153999 vol min/aver 0.313 load imb.: force 12.6% pme mesh/force 1.176 Step Time 12154000 24308.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40453e+03 2.41887e+04 1.80843e+04 2.23417e+02 3.44248e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62755e+04 -1.20533e+03 -2.60771e+05 5.94148e+02 -1.44763e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50577e+04 -8.97055e+04 3.74965e+05 2.94700e+02 1.85905e+02 Constr. rmsd 2.92701e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 12154999 vol min/aver 0.343! load imb.: force 15.5% pme mesh/force 1.095 Step Time 12155000 24310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53092e+03 2.41091e+04 1.78354e+04 2.09887e+02 3.50752e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65681e+04 -2.34807e+03 -2.59707e+05 6.14740e+02 -1.44679e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48317e+04 -8.98474e+04 3.75133e+05 2.93491e+02 1.11760e+02 Constr. rmsd 2.87890e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 12155999 vol min/aver 0.327! load imb.: force 14.3% pme mesh/force 1.082 Step Time 12156000 24312.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40983e+03 2.38089e+04 1.79304e+04 1.77295e+02 3.52344e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65329e+04 -2.40933e+03 -2.59218e+05 5.93255e+02 -1.44651e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51283e+04 -8.95228e+04 3.75109e+05 2.95078e+02 1.54567e+02 Constr. rmsd 3.14284e-06 DD step 12156999 vol min/aver 0.342 load imb.: force 17.2% pme mesh/force 1.029 Step Time 12157000 24314.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55508e+03 2.42779e+04 1.80947e+04 1.76946e+02 3.52511e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62696e+04 -1.74052e+03 -2.60210e+05 6.20303e+02 -1.44431e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56112e+04 -8.88194e+04 3.75222e+05 2.97663e+02 4.55117e+02 Constr. rmsd 3.02019e-06 DD step 12157999 vol min/aver 0.357 load imb.: force 11.9% pme mesh/force 1.071 Step Time 12158000 24316.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44223e+03 2.39454e+04 1.80474e+04 1.88259e+02 3.40050e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64969e+04 -2.09869e+03 -2.60466e+05 5.74719e+02 -1.45469e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48373e+04 -9.06317e+04 3.75242e+05 2.93521e+02 2.78381e+01 Constr. rmsd 2.93765e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12158999 vol min/aver 0.343! load imb.: force 22.4% pme mesh/force 0.977 Step Time 12159000 24318.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49722e+03 2.42797e+04 1.78663e+04 2.27864e+02 3.38133e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64023e+04 -1.38330e+03 -2.60504e+05 6.17152e+02 -1.44616e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46433e+04 -8.99725e+04 3.75209e+05 2.92482e+02 5.92034e+02 Constr. rmsd 3.00305e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12159999 vol min/aver 0.356! load imb.: force 27.6% pme mesh/force 0.968 Step Time 12160000 24320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30458e+03 2.41360e+04 1.80703e+04 1.97277e+02 3.42022e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62302e+04 -2.09969e+03 -2.59990e+05 5.96158e+02 -1.45134e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54005e+04 -8.97340e+04 3.75199e+05 2.96535e+02 -5.39368e+01 Constr. rmsd 3.10371e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12160999 vol min/aver 0.347! load imb.: force 8.8% pme mesh/force 1.119 Step Time 12161000 24322.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51674e+03 2.42001e+04 1.82752e+04 1.89938e+02 3.47561e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61644e+04 -2.75451e+03 -2.58169e+05 6.03976e+02 -1.43497e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52907e+04 -8.82065e+04 3.75287e+05 2.95948e+02 1.57997e+02 Constr. rmsd 3.06348e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12161999 vol min/aver 0.386! load imb.: force 19.8% pme mesh/force 1.009 Step Time 12162000 24324.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51756e+03 2.48538e+04 1.81123e+04 2.24700e+02 3.41882e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59888e+04 -2.05979e+03 -2.58877e+05 6.47599e+02 -1.43173e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59471e+04 -8.72262e+04 3.75377e+05 2.99461e+02 6.81603e+01 Constr. rmsd 3.03213e-06 DD step 12162999 vol min/aver 0.324 load imb.: force 17.2% pme mesh/force 1.095 Step Time 12163000 24326.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45386e+03 2.41245e+04 1.80882e+04 1.92462e+02 3.45720e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63445e+04 -2.08270e+03 -2.59585e+05 6.07179e+02 -1.44400e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59868e+04 -8.84130e+04 3.75326e+05 2.99674e+02 -2.74685e+02 Constr. rmsd 3.06253e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 12163999 vol min/aver 0.353! load imb.: force 10.2% pme mesh/force 1.098 Step Time 12164000 24328.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41771e+03 2.39294e+04 1.80071e+04 1.64349e+02 3.49632e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66388e+04 -2.37118e+03 -2.59351e+05 6.38250e+02 -1.44431e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52973e+04 -8.91333e+04 3.75362e+05 2.95983e+02 1.30176e+02 Constr. rmsd 2.93996e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 12164999 vol min/aver 0.329! load imb.: force 13.2% pme mesh/force 1.114 Step Time 12165000 24330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27749e+03 2.39583e+04 1.78752e+04 1.84801e+02 3.46858e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61391e+04 -2.41531e+03 -2.59536e+05 6.24018e+02 -1.45423e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46749e+04 -9.07485e+04 3.75369e+05 2.92651e+02 -1.86794e+02 Constr. rmsd 2.90758e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12165999 vol min/aver 0.286! load imb.: force 21.0% pme mesh/force 1.012 Step Time 12166000 24332.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44428e+03 2.44707e+04 1.79895e+04 1.85515e+02 3.56733e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63899e+04 -2.37815e+03 -2.59127e+05 6.22637e+02 -1.43835e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51063e+04 -8.87290e+04 3.75358e+05 2.94960e+02 -2.48672e+02 Constr. rmsd 2.90947e-06 DD step 12166999 vol min/aver 0.354 load imb.: force 19.0% pme mesh/force 1.027 Step Time 12167000 24334.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58689e+03 2.46122e+04 1.80265e+04 1.99864e+02 3.37917e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62830e+04 -2.11035e+03 -2.58631e+05 6.25433e+02 -1.43028e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54597e+04 -8.75687e+04 3.75471e+05 2.96852e+02 3.33466e+02 Constr. rmsd 3.04977e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 12167999 vol min/aver 0.364! load imb.: force 11.9% pme mesh/force 1.127 Step Time 12168000 24336.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30320e+03 2.41637e+04 1.79573e+04 1.69958e+02 3.61289e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64665e+04 -1.84986e+03 -2.59229e+05 6.29511e+02 -1.43776e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54159e+04 -8.83603e+04 3.75390e+05 2.96618e+02 1.43110e+02 Constr. rmsd 3.04253e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12168999 vol min/aver 0.338! load imb.: force 10.9% pme mesh/force 1.132 Step Time 12169000 24338.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29242e+03 2.44205e+04 1.81475e+04 2.23412e+02 3.35859e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61280e+04 -2.59250e+03 -2.58166e+05 6.55117e+02 -1.43533e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56405e+04 -8.78927e+04 3.75357e+05 2.97820e+02 -1.90794e+02 Constr. rmsd 3.11834e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12169999 vol min/aver 0.357! load imb.: force 12.4% pme mesh/force 1.135 Step Time 12170000 24340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58662e+03 2.42361e+04 1.80785e+04 1.60654e+02 3.50098e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61599e+04 -2.51845e+03 -2.58366e+05 6.19344e+02 -1.43543e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56319e+04 -8.79109e+04 3.75549e+05 2.97774e+02 -5.49834e+01 Constr. rmsd 2.92086e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 12170999 vol min/aver 0.363! load imb.: force 10.5% pme mesh/force 1.078 Step Time 12171000 24342.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43900e+03 2.45676e+04 1.78350e+04 1.96966e+02 3.49056e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65426e+04 -1.86026e+03 -2.59632e+05 6.48214e+02 -1.43773e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54770e+04 -8.82955e+04 3.75530e+05 2.96945e+02 1.93347e+01 Constr. rmsd 2.97010e-06 DD step 12171999 vol min/aver 0.351 load imb.: force 10.9% pme mesh/force 1.128 Step Time 12172000 24344.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40568e+03 2.43649e+04 1.80743e+04 1.40930e+02 3.32386e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64238e+04 -2.55676e+03 -2.58373e+05 6.79759e+02 -1.43516e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51411e+04 -8.83752e+04 3.75495e+05 2.95147e+02 -2.97927e+02 Constr. rmsd 3.09072e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 12172999 vol min/aver 0.348! load imb.: force 15.8% pme mesh/force 1.154 Step Time 12173000 24346.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40216e+03 2.42345e+04 1.80293e+04 1.95164e+02 3.43419e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62806e+04 -1.36814e+03 -2.59509e+05 6.24673e+02 -1.43677e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56866e+04 -8.79902e+04 3.75440e+05 2.98067e+02 7.24690e+01 Constr. rmsd 2.94530e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 12173999 vol min/aver 0.248! load imb.: force 14.9% pme mesh/force 1.114 Step Time 12174000 24348.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44234e+03 2.45320e+04 1.80392e+04 1.72328e+02 3.44381e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65014e+04 -2.11349e+03 -2.59181e+05 6.39761e+02 -1.43524e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58651e+04 -8.76586e+04 3.75514e+05 2.99022e+02 3.53109e+02 Constr. rmsd 3.09861e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 12174999 vol min/aver 0.296! load imb.: force 12.7% pme mesh/force 1.161 Step Time 12175000 24350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56978e+03 2.41793e+04 1.79872e+04 1.45688e+02 3.40050e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63171e+04 -2.39788e+03 -2.58692e+05 6.56833e+02 -1.43833e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51122e+04 -8.87212e+04 3.75664e+05 2.94992e+02 -3.76090e+02 Constr. rmsd 2.89284e-06 DD step 12175999 vol min/aver 0.353 load imb.: force 14.5% pme mesh/force 1.141 Step Time 12176000 24352.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44949e+03 2.45756e+04 1.79205e+04 2.06008e+02 3.42515e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62147e+04 -1.69310e+03 -2.60077e+05 6.00274e+02 -1.44378e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52627e+04 -8.91154e+04 3.75890e+05 2.95798e+02 4.00917e+02 Constr. rmsd 3.01179e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 12176999 vol min/aver 0.344! load imb.: force 28.6% pme mesh/force 1.125 Step Time 12177000 24354.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43708e+03 2.44979e+04 1.79240e+04 1.88859e+02 3.46168e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62215e+04 -1.93061e+03 -2.59528e+05 6.21040e+02 -1.44107e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54711e+04 -8.86357e+04 3.75851e+05 2.96913e+02 5.05818e+02 Constr. rmsd 3.08454e-06 DD step 12177999 vol min/aver 0.348 load imb.: force 20.5% pme mesh/force 1.050 Step Time 12178000 24356.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56571e+03 2.42278e+04 1.82922e+04 1.71874e+02 3.47265e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62670e+04 -2.26136e+03 -2.59400e+05 6.35975e+02 -1.44028e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58759e+04 -8.81519e+04 3.75765e+05 2.99080e+02 -2.32248e+02 Constr. rmsd 3.13084e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 12178999 vol min/aver 0.355! load imb.: force 18.0% pme mesh/force 1.089 Step Time 12179000 24358.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55520e+03 2.46772e+04 1.80293e+04 1.63332e+02 3.43241e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61140e+04 -1.97627e+03 -2.59897e+05 6.25107e+02 -1.44276e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57448e+04 -8.85317e+04 3.75931e+05 2.98378e+02 3.22239e+01 Constr. rmsd 3.09640e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12179999 vol min/aver 0.338! load imb.: force 20.7% pme mesh/force 1.045 Step Time 12180000 24360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39804e+03 2.43087e+04 1.78703e+04 2.11400e+02 3.40532e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62709e+04 -2.02766e+03 -2.59844e+05 6.09089e+02 -1.44798e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49287e+04 -8.98693e+04 3.76031e+05 2.94010e+02 9.03394e+01 Constr. rmsd 3.02866e-06 DD step 12180999 vol min/aver 0.318 load imb.: force 17.8% pme mesh/force 1.072 Step Time 12181000 24362.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58997e+03 2.42576e+04 1.79391e+04 1.58156e+02 3.40341e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63294e+04 -2.20925e+03 -2.59776e+05 6.08778e+02 -1.44699e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54379e+04 -8.92607e+04 3.76078e+05 2.96736e+02 -5.49660e+01 Constr. rmsd 3.03409e-06 DD step 12181999 vol min/aver 0.338 load imb.: force 18.2% pme mesh/force 1.042 Step Time 12182000 24364.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28489e+03 2.42499e+04 1.78549e+04 1.63054e+02 3.35170e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61991e+04 -2.08500e+03 -2.59023e+05 6.33954e+02 -1.44371e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51426e+04 -8.92280e+04 3.76049e+05 2.95155e+02 -7.60429e+01 Constr. rmsd 3.01615e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12182999 vol min/aver 0.317! load imb.: force 20.7% pme mesh/force 0.986 Step Time 12183000 24366.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49374e+03 2.44361e+04 1.79587e+04 1.73464e+02 3.43934e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66002e+04 -2.47960e+03 -2.59647e+05 6.14786e+02 -1.44410e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53061e+04 -8.91037e+04 3.76113e+05 2.96030e+02 -1.64783e+01 Constr. rmsd 2.89116e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 12183999 vol min/aver 0.366! load imb.: force 22.0% pme mesh/force 1.108 Step Time 12184000 24368.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44380e+03 2.38623e+04 1.79527e+04 1.94193e+02 3.46831e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63169e+04 -1.82206e+03 -2.59672e+05 6.14164e+02 -1.44642e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48393e+04 -8.98023e+04 3.76234e+05 2.93531e+02 4.04335e+02 Constr. rmsd 3.05723e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 12184999 vol min/aver 0.351! load imb.: force 13.1% pme mesh/force 1.140 Step Time 12185000 24370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60014e+03 2.40512e+04 1.77707e+04 1.65581e+02 3.47711e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65085e+04 -2.47764e+03 -2.59642e+05 6.28017e+02 -1.44919e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55975e+04 -8.93213e+04 3.76300e+05 2.97590e+02 5.88793e+02 Constr. rmsd 3.02856e-06 DD step 12185999 vol min/aver 0.370 load imb.: force 14.7% pme mesh/force 1.155 Step Time 12186000 24372.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23850e+03 2.48396e+04 1.78631e+04 1.77377e+02 3.40550e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61073e+04 -2.33441e+03 -2.59005e+05 6.39936e+02 -1.44068e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51213e+04 -8.89471e+04 3.76384e+05 2.95041e+02 5.43523e+02 Constr. rmsd 2.98743e-06 DD step 12186999 vol min/aver 0.349 load imb.: force 10.7% pme mesh/force 1.154 Step Time 12187000 24374.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39590e+03 2.45733e+04 1.79611e+04 1.85726e+02 3.47691e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63415e+04 -1.75106e+03 -2.60017e+05 6.28974e+02 -1.44205e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.65823e+04 -8.76227e+04 3.76280e+05 3.02861e+02 6.48131e+02 Constr. rmsd 2.98876e-06 DD step 12187999 vol min/aver 0.327 load imb.: force 16.9% pme mesh/force 1.091 Step Time 12188000 24376.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46547e+03 2.44243e+04 1.80460e+04 2.07514e+02 3.39824e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62172e+04 -2.23337e+03 -2.58768e+05 5.83378e+02 -1.43659e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60761e+04 -8.75828e+04 3.76159e+05 3.00152e+02 -6.28112e+01 Constr. rmsd 3.07235e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 12188999 vol min/aver 0.336! load imb.: force 15.8% pme mesh/force 1.084 Step Time 12189000 24378.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58397e+03 2.46550e+04 1.78959e+04 2.00034e+02 3.46755e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60914e+04 -2.24752e+03 -2.59159e+05 6.02882e+02 -1.43909e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50205e+04 -8.88888e+04 3.76414e+05 2.94501e+02 1.03889e+02 Constr. rmsd 3.05213e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12189999 vol min/aver 0.345! load imb.: force 17.0% pme mesh/force 1.114 Step Time 12190000 24380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51448e+03 2.43569e+04 1.77812e+04 1.54646e+02 3.44627e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62852e+04 -2.17017e+03 -2.59475e+05 6.12637e+02 -1.44494e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50825e+04 -8.94115e+04 3.76402e+05 2.94833e+02 -2.23499e+02 Constr. rmsd 2.90427e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 12190999 vol min/aver 0.360! load imb.: force 10.7% pme mesh/force 1.131 Step Time 12191000 24382.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54323e+03 2.40943e+04 1.80663e+04 1.55690e+02 3.47104e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62445e+04 -1.78368e+03 -2.60157e+05 5.97519e+02 -1.44768e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44116e+04 -9.03567e+04 3.76370e+05 2.91242e+02 6.22166e+01 Constr. rmsd 3.01874e-06 DD step 12191999 vol min/aver 0.334 load imb.: force 13.3% pme mesh/force 1.109 Step Time 12192000 24384.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50735e+03 2.43623e+04 1.79268e+04 1.79754e+02 3.45500e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66622e+04 -1.88576e+03 -2.59947e+05 6.30459e+02 -1.44109e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55479e+04 -8.85614e+04 3.76420e+05 2.97324e+02 2.75980e+02 Constr. rmsd 2.92738e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 12192999 vol min/aver 0.332! load imb.: force 14.5% pme mesh/force 1.080 Step Time 12193000 24386.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62591e+03 2.42039e+04 1.78609e+04 1.94753e+02 3.25753e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62095e+04 -2.25097e+03 -2.59754e+05 6.09375e+02 -1.45043e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47884e+04 -9.02548e+04 3.76383e+05 2.93259e+02 -1.01654e+03 Constr. rmsd 2.95550e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 12193999 vol min/aver 0.347! load imb.: force 15.5% pme mesh/force 1.108 Step Time 12194000 24388.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51315e+03 2.40695e+04 1.78619e+04 1.43493e+02 3.46304e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64777e+04 -2.38467e+03 -2.59509e+05 6.04440e+02 -1.44761e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47202e+04 -9.00405e+04 3.76522e+05 2.92894e+02 3.31742e+02 Constr. rmsd 2.86896e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 12194999 vol min/aver 0.319! load imb.: force 11.3% pme mesh/force 1.113 Step Time 12195000 24390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40182e+03 2.43153e+04 1.79116e+04 2.23516e+02 3.41290e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62372e+04 -2.43595e+03 -2.59575e+05 6.39770e+02 -1.44869e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43284e+04 -9.05409e+04 3.76591e+05 2.90797e+02 -1.99929e+02 Constr. rmsd 3.10596e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 12195999 vol min/aver 0.332! load imb.: force 19.4% pme mesh/force 1.087 Step Time 12196000 24392.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47998e+03 2.39482e+04 1.78712e+04 1.91225e+02 3.39782e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62257e+04 -1.75794e+03 -2.60225e+05 6.28719e+02 -1.45240e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47578e+04 -9.04819e+04 3.76590e+05 2.93095e+02 2.30238e+01 Constr. rmsd 2.94003e-06 DD step 12196999 vol min/aver 0.300 load imb.: force 19.5% pme mesh/force 1.048 Step Time 12197000 24394.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49374e+03 2.42594e+04 1.78307e+04 1.83595e+02 3.40286e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62289e+04 -2.13722e+03 -2.59252e+05 6.01521e+02 -1.44389e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51263e+04 -8.92622e+04 3.76533e+05 2.95068e+02 -6.48701e+01 Constr. rmsd 2.94847e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 12197999 vol min/aver 0.333! load imb.: force 12.1% pme mesh/force 1.089 Step Time 12198000 24396.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60635e+03 2.42697e+04 1.78463e+04 1.62298e+02 3.40714e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61891e+04 -2.55780e+03 -2.59393e+05 6.65557e+02 -1.44805e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51068e+04 -8.96980e+04 3.76549e+05 2.94963e+02 -1.00095e+02 Constr. rmsd 3.02689e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 12198999 vol min/aver 0.324! load imb.: force 14.8% pme mesh/force 1.101 Step Time 12199000 24398.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43847e+03 2.41562e+04 1.78204e+04 2.03491e+02 3.41437e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65340e+04 -2.37109e+03 -2.59568e+05 5.95437e+02 -1.44777e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57413e+04 -8.90357e+04 3.76715e+05 2.98360e+02 5.03059e+01 Constr. rmsd 2.95763e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12199999 vol min/aver 0.338! load imb.: force 10.0% pme mesh/force 1.125 Step Time 12200000 24400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57302e+03 2.42554e+04 1.79477e+04 2.35992e+02 3.48372e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63319e+04 -2.47564e+03 -2.59324e+05 6.29204e+02 -1.44343e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43038e+04 -9.00391e+04 3.76788e+05 2.90665e+02 -3.98928e+00 Constr. rmsd 2.85754e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12200999 vol min/aver 0.352! load imb.: force 20.6% pme mesh/force 1.055 Step Time 12201000 24402.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35442e+03 2.41771e+04 1.80639e+04 1.91334e+02 3.52974e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64062e+04 -1.67246e+03 -2.60602e+05 5.75370e+02 -1.44977e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47878e+04 -9.01891e+04 3.76849e+05 2.93256e+02 2.08713e+02 Constr. rmsd 2.90433e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12201999 vol min/aver 0.345! load imb.: force 16.8% pme mesh/force 1.097 Step Time 12202000 24404.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60183e+03 2.49118e+04 1.78978e+04 1.69233e+02 3.45935e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59292e+04 -1.63869e+03 -2.59448e+05 5.98579e+02 -1.43519e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56016e+04 -8.79176e+04 3.76835e+05 2.97612e+02 3.66207e+02 Constr. rmsd 2.97091e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 12202999 vol min/aver 0.344! load imb.: force 17.4% pme mesh/force 1.090 Step Time 12203000 24406.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45346e+03 2.44740e+04 1.78049e+04 1.60292e+02 3.35833e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63428e+04 -2.76000e+03 -2.59193e+05 6.34638e+02 -1.44724e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48233e+04 -8.99011e+04 3.76985e+05 2.93446e+02 -2.53593e+01 Constr. rmsd 2.96136e-06 DD step 12203999 vol min/aver 0.349 load imb.: force 22.3% pme mesh/force 1.114 Step Time 12204000 24408.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22378e+03 2.40098e+04 1.78253e+04 1.63545e+02 3.41890e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65529e+04 -2.65229e+03 -2.59384e+05 6.49186e+02 -1.45193e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56328e+04 -8.95598e+04 3.76937e+05 2.97779e+02 3.29266e+02 Constr. rmsd 2.95805e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12204999 vol min/aver 0.382! load imb.: force 17.1% pme mesh/force 1.028 Step Time 12205000 24410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52963e+03 2.41547e+04 1.78844e+04 1.78126e+02 3.42397e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64935e+04 -2.03078e+03 -2.60340e+05 6.03599e+02 -1.45103e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52321e+04 -8.98708e+04 3.77032e+05 2.95634e+02 -6.38655e+01 Constr. rmsd 2.91713e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12205999 vol min/aver 0.331! load imb.: force 14.6% pme mesh/force 1.063 Step Time 12206000 24412.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62447e+03 2.42658e+04 1.79934e+04 1.75570e+02 3.47066e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63320e+04 -2.97598e+03 -2.58650e+05 6.65705e+02 -1.44098e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55355e+04 -8.85629e+04 3.77092e+05 2.97258e+02 -2.60422e+02 Constr. rmsd 3.00744e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12206999 vol min/aver 0.330! load imb.: force 10.2% pme mesh/force 1.093 Step Time 12207000 24414.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48442e+03 2.44825e+04 1.81038e+04 1.94748e+02 3.42518e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63730e+04 -2.81303e+03 -2.58346e+05 6.42096e+02 -1.43454e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55802e+04 -8.78735e+04 3.77258e+05 2.97497e+02 1.53805e+01 Constr. rmsd 3.10119e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12207999 vol min/aver 0.305! load imb.: force 24.9% pme mesh/force 1.004 Step Time 12208000 24416.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47965e+03 2.42868e+04 1.81192e+04 2.09636e+02 3.50385e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66136e+04 -2.29871e+03 -2.59311e+05 6.01419e+02 -1.43795e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49503e+04 -8.88451e+04 3.77327e+05 2.94126e+02 1.12544e+00 Constr. rmsd 2.96025e-06 DD step 12208999 vol min/aver 0.409 load imb.: force 32.5% pme mesh/force 1.008 Step Time 12209000 24418.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43261e+03 2.43068e+04 1.79222e+04 1.95435e+02 3.41649e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65798e+04 -2.09173e+03 -2.60453e+05 6.09541e+02 -1.45082e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55942e+04 -8.94879e+04 3.77409e+05 2.97572e+02 3.19184e+02 Constr. rmsd 2.83846e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12209999 vol min/aver 0.322! load imb.: force 28.1% pme mesh/force 0.991 Step Time 12210000 24420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30181e+03 2.42260e+04 1.78876e+04 2.09032e+02 3.48354e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66956e+04 -2.24180e+03 -2.59723e+05 5.83178e+02 -1.44578e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49892e+04 -8.95888e+04 3.77239e+05 2.94334e+02 4.72617e+02 Constr. rmsd 2.89691e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 12210999 vol min/aver 0.330! load imb.: force 18.6% pme mesh/force 1.029 Step Time 12211000 24422.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38260e+03 2.41550e+04 1.77788e+04 1.91399e+02 3.51501e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67817e+04 -2.38914e+03 -2.59517e+05 6.33029e+02 -1.44469e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53536e+04 -8.91151e+04 3.77178e+05 2.96284e+02 1.26756e+02 Constr. rmsd 3.28861e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12211999 vol min/aver 0.345! load imb.: force 25.0% pme mesh/force 1.009 Step Time 12212000 24424.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47489e+03 2.46391e+04 1.78171e+04 1.90684e+02 3.26832e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64606e+04 -1.81876e+03 -2.60259e+05 6.04360e+02 -1.44623e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48738e+04 -8.97491e+04 3.77252e+05 2.93716e+02 -1.61653e+02 Constr. rmsd 3.02670e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 12212999 vol min/aver 0.390! load imb.: force 20.8% pme mesh/force 1.043 Step Time 12213000 24426.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40819e+03 2.45727e+04 1.79631e+04 1.81721e+02 3.41917e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66196e+04 -2.35619e+03 -2.59270e+05 6.45894e+02 -1.43816e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56197e+04 -8.81962e+04 3.77320e+05 2.97709e+02 -4.47516e+01 Constr. rmsd 3.01543e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 12213999 vol min/aver 0.324! load imb.: force 22.7% pme mesh/force 1.016 Step Time 12214000 24428.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51763e+03 2.44398e+04 1.78350e+04 1.63155e+02 3.35838e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67097e+04 -2.17121e+03 -2.59109e+05 6.58383e+02 -1.43598e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52337e+04 -8.83639e+04 3.77340e+05 2.95643e+02 3.86792e+02 Constr. rmsd 2.84071e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12214999 vol min/aver 0.333! load imb.: force 14.8% pme mesh/force 1.116 Step Time 12215000 24430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69309e+03 2.39535e+04 1.81128e+04 1.95918e+02 3.41501e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65828e+04 -2.41310e+03 -2.59240e+05 6.06434e+02 -1.44094e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55956e+04 -8.84985e+04 3.77366e+05 2.97579e+02 -3.64508e+00 Constr. rmsd 2.96431e-06 DD step 12215999 vol min/aver 0.331 load imb.: force 27.6% pme mesh/force 0.985 Step Time 12216000 24432.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50755e+03 2.40281e+04 1.78500e+04 1.66267e+02 3.39078e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66333e+04 -2.03314e+03 -2.59729e+05 6.16593e+02 -1.44569e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47702e+04 -8.97993e+04 3.77399e+05 2.93161e+02 1.01995e+02 Constr. rmsd 3.00723e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12216999 vol min/aver 0.365! load imb.: force 23.2% pme mesh/force 1.019 Step Time 12217000 24434.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39016e+03 2.45414e+04 1.76327e+04 1.76810e+02 3.32912e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66012e+04 -1.91038e+03 -2.60143e+05 6.33992e+02 -1.44748e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56879e+04 -8.90598e+04 3.77439e+05 2.98074e+02 1.99269e+02 Constr. rmsd 3.05522e-06 DD step 12217999 vol min/aver 0.294 load imb.: force 22.0% pme mesh/force 0.996 Step Time 12218000 24436.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38379e+03 2.44071e+04 1.77962e+04 1.97406e+02 3.38570e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64311e+04 -2.54489e+03 -2.59137e+05 6.18004e+02 -1.44463e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44345e+04 -9.00282e+04 3.77478e+05 2.91365e+02 -1.82925e+02 Constr. rmsd 2.98834e-06 DD step 12218999 vol min/aver 0.327 load imb.: force 20.5% pme mesh/force 1.083 Step Time 12219000 24438.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56449e+03 2.43062e+04 1.77012e+04 1.87016e+02 3.35191e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63442e+04 -2.05982e+03 -2.60235e+05 6.06380e+02 -1.45233e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53659e+04 -8.98674e+04 3.77508e+05 2.96350e+02 1.91642e+02 Constr. rmsd 2.95363e-06 DD step 12219999 vol min/aver 0.353 load imb.: force 19.6% pme mesh/force 1.058 Step Time 12220000 24440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57546e+03 2.43016e+04 1.78411e+04 1.78459e+02 3.47871e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63767e+04 -1.96202e+03 -2.60058e+05 6.00476e+02 -1.44667e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51731e+04 -8.94943e+04 3.77739e+05 2.95318e+02 2.83834e+02 Constr. rmsd 2.96896e-06 DD step 12220999 vol min/aver 0.353 load imb.: force 11.5% pme mesh/force 1.098 Step Time 12221000 24442.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59052e+03 2.42794e+04 1.79234e+04 1.90478e+02 3.28440e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62451e+04 -2.49566e+03 -2.59438e+05 6.32501e+02 -1.44788e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50528e+04 -8.97355e+04 3.77728e+05 2.94674e+02 -2.01353e+02 Constr. rmsd 3.02468e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 12221999 vol min/aver 0.344! load imb.: force 27.3% pme mesh/force 1.060 Step Time 12222000 24444.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33307e+03 2.46495e+04 1.78059e+04 1.96612e+02 3.52181e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63437e+04 -2.27781e+03 -2.59526e+05 6.50674e+02 -1.44302e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50809e+04 -8.92214e+04 3.77730e+05 2.94825e+02 4.84607e+02 Constr. rmsd 2.98002e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 12222999 vol min/aver 0.371! load imb.: force 27.0% pme mesh/force 1.008 Step Time 12223000 24446.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44266e+03 2.44120e+04 1.79241e+04 1.62318e+02 3.37313e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64392e+04 -2.47530e+03 -2.58920e+05 5.93041e+02 -1.44049e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51504e+04 -8.88982e+04 3.77560e+05 2.95197e+02 9.57812e+01 Constr. rmsd 3.03298e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12223999 vol min/aver 0.374! load imb.: force 12.9% pme mesh/force 1.096 Step Time 12224000 24448.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67669e+03 2.41601e+04 1.79756e+04 1.79548e+02 3.58762e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62107e+04 -2.30626e+03 -2.59707e+05 6.18747e+02 -1.44604e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56357e+04 -8.89682e+04 3.77645e+05 2.97794e+02 -1.74845e+02 Constr. rmsd 3.02097e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12224999 vol min/aver 0.359! load imb.: force 11.2% pme mesh/force 1.091 Step Time 12225000 24450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53338e+03 2.44950e+04 1.78102e+04 1.66741e+02 3.48085e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63232e+04 -1.82398e+03 -2.59906e+05 6.05283e+02 -1.44315e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44671e+04 -8.98483e+04 3.77622e+05 2.91539e+02 -1.15218e+02 Constr. rmsd 2.98260e-06 DD step 12225999 vol min/aver 0.355 load imb.: force 12.7% pme mesh/force 1.134 Step Time 12226000 24452.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52784e+03 2.41943e+04 1.79617e+04 1.97579e+02 3.43447e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63614e+04 -2.29006e+03 -2.59630e+05 6.39812e+02 -1.44602e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52718e+04 -8.93306e+04 3.77772e+05 2.95847e+02 -3.73331e+02 Constr. rmsd 2.92975e-06 DD step 12226999 vol min/aver 0.323 load imb.: force 29.0% pme mesh/force 1.008 Step Time 12227000 24454.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42592e+03 2.40648e+04 1.79188e+04 1.73306e+02 3.44468e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62250e+04 -2.54120e+03 -2.59589e+05 6.45259e+02 -1.45233e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46648e+04 -9.05681e+04 3.77714e+05 2.92598e+02 2.10833e+02 Constr. rmsd 2.97292e-06 DD step 12227999 vol min/aver 0.332 load imb.: force 10.1% pme mesh/force 1.064 Step Time 12228000 24456.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34251e+03 2.39637e+04 1.79228e+04 1.64298e+02 3.44253e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62894e+04 -2.10712e+03 -2.60528e+05 6.93105e+02 -1.45816e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51170e+04 -9.06992e+04 3.77848e+05 2.95018e+02 2.04832e+00 Constr. rmsd 3.07191e-06 DD step 12228999 vol min/aver 0.357 load imb.: force 12.6% pme mesh/force 1.093 Step Time 12229000 24458.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35636e+03 2.39904e+04 1.77543e+04 1.76489e+02 3.37045e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61311e+04 -2.20092e+03 -2.59472e+05 5.83991e+02 -1.45310e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47768e+04 -9.05329e+04 3.77757e+05 2.93197e+02 -3.50023e+02 Constr. rmsd 3.03878e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 12229999 vol min/aver 0.346! load imb.: force 30.6% pme mesh/force 0.990 Step Time 12230000 24460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34031e+03 2.44178e+04 1.81110e+04 2.06972e+02 3.47013e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62585e+04 -2.11924e+03 -2.59923e+05 6.45477e+02 -1.44592e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49177e+04 -8.96746e+04 3.77927e+05 2.93951e+02 1.08426e+02 Constr. rmsd 2.93037e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 12230999 vol min/aver 0.405! load imb.: force 18.2% pme mesh/force 0.985 Step Time 12231000 24462.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53015e+03 2.41594e+04 1.82157e+04 1.70797e+02 3.39377e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61364e+04 -2.12225e+03 -2.59165e+05 6.81455e+02 -1.44000e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57705e+04 -8.82296e+04 3.77992e+05 2.98516e+02 2.59413e+02 Constr. rmsd 3.05384e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12231999 vol min/aver 0.387! load imb.: force 23.1% pme mesh/force 1.021 Step Time 12232000 24464.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68772e+03 2.42145e+04 1.80268e+04 1.70096e+02 3.31421e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61645e+04 -1.71274e+03 -2.59661e+05 5.85209e+02 -1.44210e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48908e+04 -8.93197e+04 3.78016e+05 2.93807e+02 -1.76035e+02 Constr. rmsd 2.94959e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12232999 vol min/aver 0.366! load imb.: force 10.9% pme mesh/force 1.081 Step Time 12233000 24466.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48940e+03 2.44893e+04 1.80556e+04 2.16537e+02 3.33729e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62370e+04 -2.39283e+03 -2.59224e+05 6.53543e+02 -1.44138e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51354e+04 -8.90030e+04 3.78123e+05 2.95116e+02 -2.30325e+01 Constr. rmsd 3.07582e-06 DD step 12233999 vol min/aver 0.352 load imb.: force 11.7% pme mesh/force 1.061 Step Time 12234000 24468.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55113e+03 2.41443e+04 1.79923e+04 1.90514e+02 3.54215e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63389e+04 -2.20273e+03 -2.58846e+05 6.47843e+02 -1.43642e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59889e+04 -8.76531e+04 3.78129e+05 2.99685e+02 4.02615e+02 Constr. rmsd 3.04744e-06 DD step 12234999 vol min/aver 0.341 load imb.: force 10.6% pme mesh/force 1.102 Step Time 12235000 24470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36025e+03 2.48839e+04 1.79434e+04 1.88347e+02 3.44287e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61705e+04 -2.11705e+03 -2.59052e+05 6.26345e+02 -1.43554e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48675e+04 -8.86863e+04 3.78219e+05 2.93682e+02 1.69522e+02 Constr. rmsd 2.90580e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12235999 vol min/aver 0.349! load imb.: force 17.9% pme mesh/force 1.073 Step Time 12236000 24472.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70041e+03 2.43465e+04 1.78497e+04 2.09025e+02 3.36947e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60953e+04 -1.51542e+03 -2.59856e+05 6.44511e+02 -1.44157e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53890e+04 -8.87679e+04 3.78250e+05 2.96474e+02 1.68609e+02 Constr. rmsd 2.97324e-06 DD step 12236999 vol min/aver 0.327 load imb.: force 11.9% pme mesh/force 1.119 Step Time 12237000 24474.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55178e+03 2.38570e+04 1.78823e+04 1.88197e+02 3.33154e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59379e+04 -1.75715e+03 -2.59103e+05 6.00728e+02 -1.44511e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43571e+04 -9.01538e+04 3.78147e+05 2.90951e+02 2.81990e+01 Constr. rmsd 2.92587e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12237999 vol min/aver 0.344! load imb.: force 19.7% pme mesh/force 1.068 Step Time 12238000 24476.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56355e+03 2.43903e+04 1.78991e+04 1.69438e+02 3.29147e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58804e+04 -2.12407e+03 -2.59061e+05 6.60574e+02 -1.44330e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48607e+04 -8.94698e+04 3.78245e+05 2.93646e+02 -3.53225e+02 Constr. rmsd 3.02515e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 12238999 vol min/aver 0.390! load imb.: force 25.2% pme mesh/force 1.052 Step Time 12239000 24478.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55614e+03 2.42002e+04 1.80154e+04 2.55702e+02 3.43455e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61554e+04 -2.50879e+03 -2.58805e+05 6.19925e+02 -1.44077e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52338e+04 -8.88431e+04 3.78233e+05 2.95643e+02 -4.99415e+02 Constr. rmsd 3.02902e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12239999 vol min/aver 0.333! load imb.: force 17.7% pme mesh/force 1.063 Step Time 12240000 24480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31794e+03 2.41217e+04 1.79506e+04 1.82041e+02 3.41492e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62834e+04 -2.01792e+03 -2.59433e+05 6.29865e+02 -1.44550e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46510e+04 -8.98992e+04 3.78352e+05 2.92523e+02 3.55553e+02 Constr. rmsd 2.90251e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12240999 vol min/aver 0.362! load imb.: force 9.0% pme mesh/force 1.127 Step Time 12241000 24482.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51608e+03 2.43640e+04 1.78309e+04 1.89510e+02 3.42904e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63643e+04 -2.02332e+03 -2.60014e+05 5.97228e+02 -1.44746e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50240e+04 -8.97224e+04 3.78407e+05 2.94520e+02 1.13887e+02 Constr. rmsd 2.85251e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 12241999 vol min/aver 0.335! load imb.: force 32.3% pme mesh/force 0.985 Step Time 12242000 24484.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31172e+03 2.40418e+04 1.78036e+04 2.01399e+02 3.40380e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62551e+04 -1.66902e+03 -2.60408e+05 6.70626e+02 -1.45388e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52878e+04 -9.01007e+04 3.78436e+05 2.95932e+02 4.05636e+01 Constr. rmsd 3.04327e-06 DD step 12242999 vol min/aver 0.328 load imb.: force 19.9% pme mesh/force 1.046 Step Time 12243000 24486.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42445e+03 2.41154e+04 1.78462e+04 1.71156e+02 3.53429e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61316e+04 -1.47063e+03 -2.60304e+05 6.52310e+02 -1.44899e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46214e+04 -9.02779e+04 3.78485e+05 2.92365e+02 6.49926e+02 Constr. rmsd 2.91579e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12243999 vol min/aver 0.353! load imb.: force 10.1% pme mesh/force 1.119 Step Time 12244000 24488.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52657e+03 2.38930e+04 1.78972e+04 2.21731e+02 3.41494e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61396e+04 -1.75516e+03 -2.59728e+05 6.68504e+02 -1.44722e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54493e+04 -8.92724e+04 3.78581e+05 2.96797e+02 7.31193e+01 Constr. rmsd 2.98504e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12244999 vol min/aver 0.337! load imb.: force 10.8% pme mesh/force 1.104 Step Time 12245000 24490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48656e+03 2.39552e+04 1.79192e+04 1.48368e+02 3.39012e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62314e+04 -2.53739e+03 -2.59460e+05 6.44288e+02 -1.45223e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54811e+04 -8.97415e+04 3.78398e+05 2.96966e+02 2.25361e+01 Constr. rmsd 3.10612e-06 DD step 12245999 vol min/aver 0.326 load imb.: force 24.5% pme mesh/force 1.031 Step Time 12246000 24492.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69701e+03 2.41836e+04 1.79399e+04 1.96398e+02 3.43092e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63386e+04 -1.75998e+03 -2.59865e+05 6.63362e+02 -1.44175e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43175e+04 -8.98579e+04 3.78470e+05 2.90739e+02 -2.87997e+02 Constr. rmsd 2.98852e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 12246999 vol min/aver 0.351! load imb.: force 10.2% pme mesh/force 1.079 Step Time 12247000 24494.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39999e+03 2.43845e+04 1.79381e+04 1.73197e+02 3.51717e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65122e+04 -2.29480e+03 -2.59858e+05 6.43973e+02 -1.44584e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47923e+04 -8.97912e+04 3.78438e+05 2.93280e+02 -3.98731e+01 Constr. rmsd 3.11053e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 12247999 vol min/aver 0.341! load imb.: force 23.7% pme mesh/force 0.988 Step Time 12248000 24496.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37656e+03 2.42277e+04 1.79252e+04 1.80788e+02 3.37563e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61344e+04 -1.44367e+03 -2.60520e+05 6.42959e+02 -1.45100e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52976e+04 -8.98025e+04 3.78614e+05 2.95985e+02 2.66507e+01 Constr. rmsd 2.95985e-06 DD step 12248999 vol min/aver 0.330 load imb.: force 17.0% pme mesh/force 1.085 Step Time 12249000 24498.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56783e+03 2.45271e+04 1.79635e+04 1.36444e+02 3.40630e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63023e+04 -2.20035e+03 -2.59494e+05 6.23109e+02 -1.44168e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49060e+04 -8.92618e+04 3.78734e+05 2.93889e+02 -1.32089e+02 Constr. rmsd 3.02077e-06 DD step 12249999 vol min/aver 0.346 load imb.: force 21.8% pme mesh/force 1.012 Step Time 12250000 24500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52229e+03 2.42176e+04 1.78094e+04 1.76789e+02 3.41284e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62119e+04 -2.30831e+03 -2.59379e+05 6.00557e+02 -1.44736e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48402e+04 -8.98953e+04 3.78667e+05 2.93536e+02 -2.35193e+01 Constr. rmsd 2.93753e-06 DD step 12250999 vol min/aver 0.356 load imb.: force 10.7% pme mesh/force 1.098 Step Time 12251000 24502.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51241e+03 2.43112e+04 1.79714e+04 1.69409e+02 3.36641e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61165e+04 -2.08858e+03 -2.59732e+05 6.33606e+02 -1.44740e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49226e+04 -8.98172e+04 3.78841e+05 2.93977e+02 -6.04639e+01 Constr. rmsd 2.98421e-06 DD step 12251999 vol min/aver 0.334 load imb.: force 8.6% pme mesh/force 1.134 Step Time 12252000 24504.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45113e+03 2.39294e+04 1.79063e+04 1.80826e+02 3.33032e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64704e+04 -2.93482e+03 -2.59048e+05 6.51061e+02 -1.45063e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48149e+04 -9.02482e+04 3.78908e+05 2.93401e+02 -3.77340e+02 Constr. rmsd 2.91942e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12252999 vol min/aver 0.323! load imb.: force 13.5% pme mesh/force 1.050 Step Time 12253000 24506.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38717e+03 2.41360e+04 1.80492e+04 2.20186e+02 3.48402e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62407e+04 -2.66297e+03 -2.58983e+05 6.28361e+02 -1.44500e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51310e+04 -8.93691e+04 3.78906e+05 2.95093e+02 3.67970e+02 Constr. rmsd 3.00593e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12253999 vol min/aver 0.321! load imb.: force 13.1% pme mesh/force 1.093 Step Time 12254000 24508.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42405e+03 2.38133e+04 1.81288e+04 2.02647e+02 3.46873e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61672e+04 -1.87377e+03 -2.59833e+05 6.62252e+02 -1.44839e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54081e+04 -8.94313e+04 3.78878e+05 2.96576e+02 -6.66357e+00 Constr. rmsd 2.99034e-06 DD step 12254999 vol min/aver 0.314 load imb.: force 8.9% pme mesh/force 1.077 Step Time 12255000 24510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38404e+03 2.42165e+04 1.79580e+04 1.53047e+02 3.53824e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60984e+04 -2.67367e+03 -2.58735e+05 6.41688e+02 -1.44419e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50805e+04 -8.93388e+04 3.78843e+05 2.94822e+02 -1.23252e+02 Constr. rmsd 2.90680e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12255999 vol min/aver 0.323! load imb.: force 10.2% pme mesh/force 1.068 Step Time 12256000 24512.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46545e+03 2.46557e+04 1.80204e+04 1.56998e+02 3.54522e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58879e+04 -1.85338e+03 -2.59096e+05 6.46857e+02 -1.43571e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51549e+04 -8.84160e+04 3.78873e+05 2.95221e+02 2.75196e+02 Constr. rmsd 2.98612e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12256999 vol min/aver 0.331! load imb.: force 9.9% pme mesh/force 1.124 Step Time 12257000 24514.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42818e+03 2.43869e+04 1.80972e+04 1.68887e+02 3.54335e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58051e+04 -2.15278e+03 -2.58696e+05 6.41275e+02 -1.43778e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53112e+04 -8.84666e+04 3.78837e+05 2.96057e+02 4.54610e+02 Constr. rmsd 2.91032e-06 DD step 12257999 vol min/aver 0.335 load imb.: force 11.4% pme mesh/force 1.101 Step Time 12258000 24516.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56947e+03 2.47389e+04 1.80392e+04 1.63891e+02 3.41355e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59768e+04 -2.38552e+03 -2.58654e+05 6.31204e+02 -1.43506e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55165e+04 -8.79898e+04 3.78972e+05 2.97156e+02 2.45185e+02 Constr. rmsd 2.90458e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12258999 vol min/aver 0.329! load imb.: force 11.2% pme mesh/force 1.126 Step Time 12259000 24518.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63245e+03 2.46630e+04 1.78451e+04 1.82618e+02 3.32296e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54558e+04 -2.24537e+03 -2.58318e+05 5.69472e+02 -1.43892e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61888e+04 -8.77034e+04 3.78984e+05 3.00755e+02 -5.35361e+02 Constr. rmsd 3.06324e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12259999 vol min/aver 0.330! load imb.: force 9.8% pme mesh/force 1.118 Step Time 12260000 24520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57188e+03 2.43788e+04 1.78652e+04 1.84602e+02 3.47316e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59856e+04 -2.38460e+03 -2.59141e+05 6.29326e+02 -1.44437e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51027e+04 -8.93346e+04 3.79042e+05 2.94941e+02 2.82280e+02 Constr. rmsd 2.92668e-06 DD step 12260999 vol min/aver 0.316 load imb.: force 11.4% pme mesh/force 1.077 Step Time 12261000 24522.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52409e+03 2.41622e+04 1.78096e+04 1.90600e+02 3.46562e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59875e+04 -1.78271e+03 -2.59725e+05 6.40289e+02 -1.44728e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56577e+04 -8.90700e+04 3.79165e+05 2.97912e+02 3.55178e+02 Constr. rmsd 2.92479e-06 DD step 12261999 vol min/aver 0.322 load imb.: force 11.0% pme mesh/force 1.125 Step Time 12262000 24524.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56931e+03 2.46050e+04 1.78075e+04 1.88416e+02 3.39477e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60139e+04 -2.08686e+03 -2.59138e+05 6.35544e+02 -1.44010e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49515e+04 -8.90585e+04 3.79131e+05 2.94132e+02 1.13986e+02 Constr. rmsd 2.87236e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12262999 vol min/aver 0.307! load imb.: force 9.7% pme mesh/force 1.121 Step Time 12263000 24526.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50612e+03 2.42998e+04 1.80246e+04 1.89203e+02 3.57240e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62576e+04 -1.46543e+03 -2.60086e+05 6.33154e+02 -1.44069e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58393e+04 -8.82294e+04 3.79174e+05 2.98884e+02 6.01559e+02 Constr. rmsd 3.07712e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12263999 vol min/aver 0.336! load imb.: force 12.7% pme mesh/force 1.109 Step Time 12264000 24528.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71816e+03 2.43984e+04 1.79548e+04 2.02071e+02 3.43666e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59548e+04 -2.27212e+03 -2.58986e+05 6.54404e+02 -1.43939e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57540e+04 -8.81849e+04 3.79176e+05 2.98427e+02 -4.22158e+02 Constr. rmsd 3.12261e-06 DD step 12264999 vol min/aver 0.325 load imb.: force 16.0% pme mesh/force 1.058 Step Time 12265000 24530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52454e+03 2.44201e+04 1.78640e+04 2.03357e+02 3.42507e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61102e+04 -2.32197e+03 -2.58973e+05 6.52813e+02 -1.44094e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54389e+04 -8.86555e+04 3.79333e+05 2.96741e+02 8.45740e+01 Constr. rmsd 3.03946e-06 DD step 12265999 vol min/aver 0.296 load imb.: force 9.5% pme mesh/force 1.106 Step Time 12266000 24532.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50184e+03 2.46392e+04 1.79613e+04 1.82200e+02 3.33000e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59166e+04 -2.16075e+03 -2.59949e+05 6.38079e+02 -1.44940e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50350e+04 -8.99055e+04 3.79489e+05 2.94579e+02 -3.09287e+02 Constr. rmsd 2.77784e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12266999 vol min/aver 0.294! load imb.: force 9.2% pme mesh/force 1.111 Step Time 12267000 24534.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61271e+03 2.40106e+04 1.78215e+04 1.64513e+02 3.46045e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60811e+04 -2.39724e+03 -2.59493e+05 6.34488e+02 -1.45105e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47836e+04 -9.03217e+04 3.79499e+05 2.93233e+02 2.23973e+02 Constr. rmsd 2.80527e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 12267999 vol min/aver 0.296! load imb.: force 13.5% pme mesh/force 1.111 Step Time 12268000 24536.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45073e+03 2.41730e+04 1.79622e+04 1.64566e+02 3.45385e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60828e+04 -2.30115e+03 -2.60435e+05 5.90965e+02 -1.45858e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48632e+04 -9.09953e+04 3.79593e+05 2.93659e+02 -8.78154e+01 Constr. rmsd 2.86343e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12268999 vol min/aver 0.294! load imb.: force 8.7% pme mesh/force 1.167 Step Time 12269000 24538.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35436e+03 2.42096e+04 1.78927e+04 1.95777e+02 3.45809e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61615e+04 -1.39693e+03 -2.60768e+05 6.52935e+02 -1.45240e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43597e+04 -9.08801e+04 3.79565e+05 2.90964e+02 2.01648e+02 Constr. rmsd 2.84795e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12269999 vol min/aver 0.305! load imb.: force 10.5% pme mesh/force 1.145 Step Time 12270000 24540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33802e+03 2.43612e+04 1.79252e+04 1.91415e+02 3.48689e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62951e+04 -2.35283e+03 -2.59922e+05 6.23071e+02 -1.45054e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48388e+04 -9.02156e+04 3.79576e+05 2.93529e+02 4.09120e+02 Constr. rmsd 3.10162e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12270999 vol min/aver 0.293! load imb.: force 9.6% pme mesh/force 1.138 Step Time 12271000 24542.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33307e+03 2.41393e+04 1.78225e+04 1.68653e+02 3.42386e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63417e+04 -2.33799e+03 -2.59172e+05 6.66693e+02 -1.44614e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47398e+04 -8.98742e+04 3.79466e+05 2.92999e+02 1.06720e+02 Constr. rmsd 3.09596e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12271999 vol min/aver 0.268! load imb.: force 14.2% pme mesh/force 1.073 Step Time 12272000 24544.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58600e+03 2.38095e+04 1.80223e+04 1.83553e+02 3.51173e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63430e+04 -1.58640e+03 -2.60299e+05 6.26101e+02 -1.44803e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54010e+04 -8.94025e+04 3.79454e+05 2.96538e+02 4.99067e+02 Constr. rmsd 2.97522e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 12272999 vol min/aver 0.297! load imb.: force 11.5% pme mesh/force 1.118 Step Time 12273000 24546.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38683e+03 2.44705e+04 1.80184e+04 1.39621e+02 3.48394e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61486e+04 -2.53543e+03 -2.59013e+05 6.24113e+02 -1.44276e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55607e+04 -8.87153e+04 3.79615e+05 2.97393e+02 3.56350e+02 Constr. rmsd 3.07652e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12273999 vol min/aver 0.324! load imb.: force 12.2% pme mesh/force 1.113 Step Time 12274000 24548.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49083e+03 2.41469e+04 1.79481e+04 1.89631e+02 3.52361e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62354e+04 -1.61878e+03 -2.59639e+05 6.90021e+02 -1.44033e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52120e+04 -8.88209e+04 3.79570e+05 2.95526e+02 2.22169e+02 Constr. rmsd 3.03540e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12274999 vol min/aver 0.320! load imb.: force 11.9% pme mesh/force 1.100 Step Time 12275000 24550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46221e+03 2.41633e+04 1.79270e+04 1.88475e+02 3.45724e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61375e+04 -2.62474e+03 -2.58198e+05 6.51020e+02 -1.43836e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58422e+04 -8.79939e+04 3.79553e+05 2.98900e+02 -8.59056e+00 Constr. rmsd 3.07971e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12275999 vol min/aver 0.315! load imb.: force 11.2% pme mesh/force 1.108 Step Time 12276000 24552.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47775e+03 2.41679e+04 1.79516e+04 1.79977e+02 3.47512e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59644e+04 -2.19373e+03 -2.58658e+05 6.41737e+02 -1.43993e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49585e+04 -8.90344e+04 3.79645e+05 2.94169e+02 1.53750e+02 Constr. rmsd 3.03843e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12276999 vol min/aver 0.297! load imb.: force 10.0% pme mesh/force 1.158 Step Time 12277000 24554.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62431e+03 2.41103e+04 1.79795e+04 2.19532e+02 3.33747e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58629e+04 -2.30530e+03 -2.58807e+05 6.16591e+02 -1.44361e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50149e+04 -8.93463e+04 3.79631e+05 2.94471e+02 -4.20383e+02 Constr. rmsd 2.97380e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12277999 vol min/aver 0.318! load imb.: force 10.5% pme mesh/force 1.145 Step Time 12278000 24556.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32925e+03 2.47686e+04 1.79882e+04 1.98558e+02 3.34176e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56566e+04 -2.67262e+03 -2.58211e+05 6.18927e+02 -1.43982e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58404e+04 -8.81412e+04 3.79719e+05 2.98890e+02 1.83213e+02 Constr. rmsd 3.06712e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12278999 vol min/aver 0.307! load imb.: force 10.7% pme mesh/force 1.138 Step Time 12279000 24558.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53531e+03 2.42675e+04 1.80043e+04 2.23564e+02 3.43446e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59779e+04 -2.50915e+03 -2.58277e+05 6.52033e+02 -1.43691e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54916e+04 -8.81990e+04 3.79669e+05 2.97023e+02 -1.66953e+02 Constr. rmsd 3.00016e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12279999 vol min/aver 0.312! load imb.: force 9.5% pme mesh/force 1.149 Step Time 12280000 24560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52462e+03 2.47629e+04 1.79281e+04 2.14680e+02 3.40350e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58835e+04 -2.34065e+03 -2.58132e+05 6.07921e+02 -1.43148e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49131e+04 -8.82348e+04 3.79827e+05 2.93927e+02 -5.68165e+01 Constr. rmsd 3.01470e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12280999 vol min/aver 0.316! load imb.: force 9.0% pme mesh/force 1.116 Step Time 12281000 24562.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60847e+03 2.45965e+04 1.78988e+04 1.89600e+02 3.31803e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58139e+04 -2.99602e+03 -2.57661e+05 6.50864e+02 -1.43581e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57964e+04 -8.77844e+04 3.79900e+05 2.98654e+02 -2.46637e+02 Constr. rmsd 3.13623e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12281999 vol min/aver 0.307! load imb.: force 11.2% pme mesh/force 1.123 Step Time 12282000 24564.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50147e+03 2.45448e+04 1.79875e+04 1.80535e+02 3.47639e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61114e+04 -2.48379e+03 -2.59270e+05 6.43210e+02 -1.44308e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56535e+04 -8.86550e+04 3.79904e+05 2.97889e+02 2.02831e+02 Constr. rmsd 3.07477e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12282999 vol min/aver 0.319! load imb.: force 12.8% pme mesh/force 1.065 Step Time 12283000 24566.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46064e+03 2.41662e+04 1.78819e+04 2.01962e+02 3.43928e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61155e+04 -2.68300e+03 -2.59464e+05 5.88549e+02 -1.45293e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53352e+04 -8.99581e+04 3.80011e+05 2.96186e+02 -1.52888e+02 Constr. rmsd 2.95608e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12283999 vol min/aver 0.340! load imb.: force 9.7% pme mesh/force 1.105 Step Time 12284000 24568.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52377e+03 2.47502e+04 1.78883e+04 1.87789e+02 3.31002e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60562e+04 -2.94536e+03 -2.58797e+05 6.26376e+02 -1.44400e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53099e+04 -8.90901e+04 3.80040e+05 2.96050e+02 -7.19830e+02 Constr. rmsd 2.99744e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12284999 vol min/aver 0.312! load imb.: force 8.8% pme mesh/force 1.092 Step Time 12285000 24570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59287e+03 2.43872e+04 1.78352e+04 1.60481e+02 3.36481e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60841e+04 -2.87571e+03 -2.58150e+05 6.37677e+02 -1.43964e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55721e+04 -8.83915e+04 3.80086e+05 2.97454e+02 -4.88179e+01 Constr. rmsd 3.09460e-06 DD step 12285999 vol min/aver 0.322 load imb.: force 9.7% pme mesh/force 1.120 Step Time 12286000 24572.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51969e+03 2.47222e+04 1.80714e+04 1.55310e+02 3.41223e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59424e+04 -2.19630e+03 -2.58874e+05 6.00368e+02 -1.43647e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58306e+04 -8.78162e+04 3.80309e+05 2.98838e+02 6.60494e+02 Constr. rmsd 3.01271e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12286999 vol min/aver 0.301! load imb.: force 8.1% pme mesh/force 1.142 Step Time 12287000 24574.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42763e+03 2.45180e+04 1.80848e+04 2.20543e+02 3.50207e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60929e+04 -2.72854e+03 -2.58644e+05 6.12761e+02 -1.43914e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53124e+04 -8.86016e+04 3.80282e+05 2.96064e+02 8.31757e+01 Constr. rmsd 3.00607e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12287999 vol min/aver 0.312! load imb.: force 9.4% pme mesh/force 1.123 Step Time 12288000 24576.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47388e+03 2.42435e+04 1.79319e+04 1.84624e+02 3.47144e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60921e+04 -1.73876e+03 -2.60283e+05 6.42679e+02 -1.44981e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54721e+04 -8.95094e+04 3.80291e+05 2.96918e+02 3.17598e+02 Constr. rmsd 3.00828e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12288999 vol min/aver 0.323! load imb.: force 11.4% pme mesh/force 1.137 Step Time 12289000 24578.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54033e+03 2.45300e+04 1.79468e+04 1.87608e+02 3.42409e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60813e+04 -2.29521e+03 -2.59171e+05 6.45391e+02 -1.44111e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49874e+04 -8.91236e+04 3.80313e+05 2.94324e+02 8.42604e+01 Constr. rmsd 2.95164e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12289999 vol min/aver 0.308! load imb.: force 19.7% pme mesh/force 1.064 Step Time 12290000 24580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41892e+03 2.41428e+04 1.77375e+04 1.48213e+02 3.41759e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61969e+04 -2.01493e+03 -2.60676e+05 6.23463e+02 -1.46006e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48115e+04 -9.11943e+04 3.80430e+05 2.93383e+02 4.97351e+01 Constr. rmsd 2.88078e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12290999 vol min/aver 0.316! load imb.: force 10.3% pme mesh/force 1.079 Step Time 12291000 24582.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53969e+03 2.39681e+04 1.77420e+04 1.85906e+02 3.38986e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61622e+04 -2.39409e+03 -2.59842e+05 6.25295e+02 -1.45623e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48856e+04 -9.07376e+04 3.80399e+05 2.93779e+02 -6.93817e+01 Constr. rmsd 2.98712e-06 DD step 12291999 vol min/aver 0.314 load imb.: force 12.7% pme mesh/force 1.141 Step Time 12292000 24584.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54509e+03 2.42398e+04 1.78817e+04 1.95972e+02 3.46765e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60381e+04 -2.76086e+03 -2.59214e+05 6.57385e+02 -1.44950e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51899e+04 -8.97597e+04 3.80540e+05 2.95408e+02 -1.65365e+02 Constr. rmsd 2.87688e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12292999 vol min/aver 0.328! load imb.: force 8.9% pme mesh/force 1.102 Step Time 12293000 24586.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51085e+03 2.47073e+04 1.79493e+04 1.84692e+02 3.42255e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62210e+04 -2.73289e+03 -2.59236e+05 6.47757e+02 -1.44326e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54038e+04 -8.89221e+04 3.80511e+05 2.96553e+02 -1.28546e+02 Constr. rmsd 2.94173e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12293999 vol min/aver 0.334! load imb.: force 9.8% pme mesh/force 1.088 Step Time 12294000 24588.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56425e+03 2.46590e+04 1.76796e+04 1.65703e+02 3.47647e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59611e+04 -2.61845e+03 -2.58880e+05 6.22961e+02 -1.44369e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58849e+04 -8.84840e+04 3.80348e+05 2.99128e+02 8.25553e+01 Constr. rmsd 2.97960e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12294999 vol min/aver 0.334! load imb.: force 10.4% pme mesh/force 1.071 Step Time 12295000 24590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44164e+03 2.43515e+04 1.79030e+04 2.40433e+02 3.44851e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61321e+04 -2.07199e+03 -2.59059e+05 6.41027e+02 -1.43973e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56530e+04 -8.83198e+04 3.80310e+05 2.97887e+02 -8.23641e+01 Constr. rmsd 3.03526e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12295999 vol min/aver 0.322! load imb.: force 11.2% pme mesh/force 1.134 Step Time 12296000 24592.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58709e+03 2.41954e+04 1.79367e+04 1.96739e+02 3.54485e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60896e+04 -2.51817e+03 -2.58532e+05 6.39203e+02 -1.43860e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54319e+04 -8.84286e+04 3.80330e+05 2.96703e+02 3.09022e+02 Constr. rmsd 3.01019e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12296999 vol min/aver 0.315! load imb.: force 9.3% pme mesh/force 1.155 Step Time 12297000 24594.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39920e+03 2.45087e+04 1.78300e+04 1.62044e+02 3.33611e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61277e+04 -2.32765e+03 -2.59043e+05 6.66741e+02 -1.44340e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52439e+04 -8.90965e+04 3.80360e+05 2.95697e+02 -1.93965e+02 Constr. rmsd 3.02194e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12297999 vol min/aver 0.317! load imb.: force 12.8% pme mesh/force 1.123 Step Time 12298000 24596.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58952e+03 2.45715e+04 1.79664e+04 2.07117e+02 3.41377e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62116e+04 -2.68844e+03 -2.57950e+05 6.82447e+02 -1.42996e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55878e+04 -8.74080e+04 3.80465e+05 2.97538e+02 2.92173e+02 Constr. rmsd 2.99221e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12298999 vol min/aver 0.326! load imb.: force 10.7% pme mesh/force 1.092 Step Time 12299000 24598.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48404e+03 2.45782e+04 1.78731e+04 1.43956e+02 3.48525e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60706e+04 -2.34953e+03 -2.58252e+05 6.29221e+02 -1.43337e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57503e+04 -8.75869e+04 3.80436e+05 2.98408e+02 -2.97447e+02 Constr. rmsd 2.99832e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12299999 vol min/aver 0.326! load imb.: force 11.5% pme mesh/force 1.105 Step Time 12300000 24600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46185e+03 2.44116e+04 1.77679e+04 1.84986e+02 3.42720e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63796e+04 -3.03681e+03 -2.58956e+05 6.68115e+02 -1.44692e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55556e+04 -8.91365e+04 3.80760e+05 2.97366e+02 -1.80162e+02 Constr. rmsd 2.91354e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12300999 vol min/aver 0.314! load imb.: force 11.4% pme mesh/force 1.111 Step Time 12301000 24602.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41033e+03 2.43090e+04 1.76409e+04 1.74513e+02 3.38502e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62635e+04 -2.66334e+03 -2.59236e+05 6.13516e+02 -1.45103e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51360e+04 -8.99670e+04 3.80760e+05 2.95120e+02 -9.40423e+01 Constr. rmsd 2.94520e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12301999 vol min/aver 0.328! load imb.: force 9.2% pme mesh/force 1.112 Step Time 12302000 24604.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65212e+03 2.46317e+04 1.77446e+04 2.11504e+02 3.45733e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63114e+04 -2.59947e+03 -2.59655e+05 6.23801e+02 -1.44622e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54302e+04 -8.91915e+04 3.80867e+05 2.96694e+02 7.14337e+01 Constr. rmsd 2.94033e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12302999 vol min/aver 0.304! load imb.: force 10.9% pme mesh/force 1.091 Step Time 12303000 24606.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52907e+03 2.47364e+04 1.77552e+04 1.82581e+02 3.42601e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61833e+04 -2.32714e+03 -2.58803e+05 6.26268e+02 -1.43692e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57665e+04 -8.79253e+04 3.80894e+05 2.98494e+02 5.99747e+02 Constr. rmsd 2.94330e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12303999 vol min/aver 0.318! load imb.: force 12.3% pme mesh/force 1.057 Step Time 12304000 24608.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39318e+03 2.45141e+04 1.78277e+04 1.51311e+02 3.47252e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60831e+04 -2.30107e+03 -2.59530e+05 6.13580e+02 -1.44776e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55415e+04 -8.92345e+04 3.81014e+05 2.97290e+02 7.99007e+01 Constr. rmsd 2.95705e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12304999 vol min/aver 0.341! load imb.: force 11.9% pme mesh/force 1.111 Step Time 12305000 24610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57835e+03 2.44209e+04 1.77283e+04 1.79481e+02 3.29198e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59503e+04 -3.00609e+03 -2.58553e+05 6.13162e+02 -1.44796e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56947e+04 -8.91016e+04 3.81002e+05 2.98110e+02 -3.69782e+02 Constr. rmsd 3.10536e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12305999 vol min/aver 0.323! load imb.: force 10.6% pme mesh/force 1.127 Step Time 12306000 24612.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62246e+03 2.43867e+04 1.76958e+04 2.39007e+02 3.40330e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62412e+04 -2.33930e+03 -2.59298e+05 6.00051e+02 -1.44449e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48361e+04 -8.96128e+04 3.81056e+05 2.93515e+02 -3.60449e+02 Constr. rmsd 2.84735e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12306999 vol min/aver 0.329! load imb.: force 10.9% pme mesh/force 1.122 Step Time 12307000 24614.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.74012e+03 2.41808e+04 1.78819e+04 1.78001e+02 3.41116e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60280e+04 -3.05775e+03 -2.58441e+05 6.08984e+02 -1.44469e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55612e+04 -8.89081e+04 3.81103e+05 2.97396e+02 -1.14860e+02 Constr. rmsd 3.09210e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12307999 vol min/aver 0.330! load imb.: force 10.3% pme mesh/force 1.096 Step Time 12308000 24616.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55036e+03 2.42995e+04 1.78396e+04 2.13503e+02 3.44665e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60353e+04 -3.04897e+03 -2.58290e+05 5.85071e+02 -1.44369e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52642e+04 -8.91046e+04 3.81002e+05 2.95806e+02 -2.41659e+02 Constr. rmsd 2.99256e-06 DD step 12308999 vol min/aver 0.288 load imb.: force 13.5% pme mesh/force 1.117 Step Time 12309000 24618.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47793e+03 2.43371e+04 1.77075e+04 1.81978e+02 3.38773e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62059e+04 -2.60338e+03 -2.58929e+05 6.85406e+02 -1.44549e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54597e+04 -8.90894e+04 3.80999e+05 2.96852e+02 -2.31761e+02 Constr. rmsd 3.18534e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12309999 vol min/aver 0.286! load imb.: force 10.0% pme mesh/force 1.088 Step Time 12310000 24620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51618e+03 2.40789e+04 1.77603e+04 1.66416e+02 3.50182e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64326e+04 -1.89237e+03 -2.59180e+05 6.39456e+02 -1.43976e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53967e+04 -8.85795e+04 3.81002e+05 2.96515e+02 3.04280e+02 Constr. rmsd 3.04340e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12310999 vol min/aver 0.303! load imb.: force 12.6% pme mesh/force 1.135 Step Time 12311000 24622.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33545e+03 2.43745e+04 1.79641e+04 1.79524e+02 3.39856e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61411e+04 -2.16255e+03 -2.58853e+05 6.43638e+02 -1.43978e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57586e+04 -8.82196e+04 3.80985e+05 2.98452e+02 1.08253e+02 Constr. rmsd 3.02144e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12311999 vol min/aver 0.307! load imb.: force 8.7% pme mesh/force 1.099 Step Time 12312000 24624.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55673e+03 2.45768e+04 1.77061e+04 2.14174e+02 3.36918e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61465e+04 -2.81506e+03 -2.58180e+05 6.31637e+02 -1.43794e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51660e+04 -8.86283e+04 3.80875e+05 2.95280e+02 -4.70689e+02 Constr. rmsd 2.94473e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12312999 vol min/aver 0.290! load imb.: force 15.1% pme mesh/force 1.141 Step Time 12313000 24626.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61292e+03 2.46028e+04 1.79760e+04 1.78384e+02 3.38926e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60862e+04 -3.01765e+03 -2.58316e+05 5.98203e+02 -1.43890e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47391e+04 -8.91505e+04 3.81148e+05 2.92995e+02 -2.81037e+02 Constr. rmsd 3.02428e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12313999 vol min/aver 0.301! load imb.: force 10.3% pme mesh/force 1.118 Step Time 12314000 24628.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42169e+03 2.43891e+04 1.77081e+04 2.04926e+02 3.42372e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62534e+04 -2.38897e+03 -2.59346e+05 6.69170e+02 -1.44665e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42688e+04 -9.03960e+04 3.81243e+05 2.90478e+02 7.84076e+01 Constr. rmsd 2.87850e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12314999 vol min/aver 0.297! load imb.: force 10.7% pme mesh/force 1.144 Step Time 12315000 24630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36740e+03 2.41227e+04 1.77525e+04 1.61222e+02 3.55181e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62521e+04 -2.93330e+03 -2.58845e+05 6.33308e+02 -1.44937e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41093e+04 -9.08279e+04 3.81324e+05 2.89624e+02 1.12923e+02 Constr. rmsd 2.92551e-06 DD step 12315999 vol min/aver 0.295 load imb.: force 10.0% pme mesh/force 1.107 Step Time 12316000 24632.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56448e+03 2.38742e+04 1.78793e+04 1.97648e+02 3.42684e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61222e+04 -2.36413e+03 -2.59059e+05 6.51612e+02 -1.44707e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47415e+04 -8.99653e+04 3.81322e+05 2.93008e+02 -3.96691e+01 Constr. rmsd 2.90399e-06 DD step 12316999 vol min/aver 0.277 load imb.: force 7.4% pme mesh/force 1.131 Step Time 12317000 24634.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41182e+03 2.45589e+04 1.78494e+04 2.12912e+02 3.34927e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59334e+04 -2.67430e+03 -2.58580e+05 6.60224e+02 -1.44278e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48170e+04 -8.94609e+04 3.81107e+05 2.93412e+02 -4.04650e+02 Constr. rmsd 3.01709e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12317999 vol min/aver 0.254! load imb.: force 9.9% pme mesh/force 1.116 Step Time 12318000 24636.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56249e+03 2.46061e+04 1.77501e+04 2.04630e+02 3.26072e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60900e+04 -1.87932e+03 -2.59038e+05 6.01767e+02 -1.43842e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54554e+04 -8.83865e+04 3.81174e+05 2.96829e+02 -3.60056e+02 Constr. rmsd 3.07826e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12318999 vol min/aver 0.273! load imb.: force 11.8% pme mesh/force 1.132 Step Time 12319000 24638.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50482e+03 2.41526e+04 1.80279e+04 1.87849e+02 3.42890e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62090e+04 -3.50001e+03 -2.58498e+05 6.10747e+02 -1.44877e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46729e+04 -9.02037e+04 3.81195e+05 2.92641e+02 -7.67788e+02 Constr. rmsd 3.03483e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12319999 vol min/aver 0.296! load imb.: force 9.5% pme mesh/force 1.123 Step Time 12320000 24640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44374e+03 2.41781e+04 1.78175e+04 1.66048e+02 3.43838e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59273e+04 -1.79123e+03 -2.59928e+05 5.90250e+02 -1.45158e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48598e+04 -9.02983e+04 3.81306e+05 2.93641e+02 -1.17768e+02 Constr. rmsd 2.89332e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12320999 vol min/aver 0.310! load imb.: force 9.0% pme mesh/force 1.139 Step Time 12321000 24642.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36423e+03 2.44212e+04 1.81323e+04 2.03758e+02 3.57063e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61734e+04 -2.50764e+03 -2.58742e+05 6.47131e+02 -1.43737e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51816e+04 -8.85550e+04 3.81620e+05 2.95364e+02 5.07227e+02 Constr. rmsd 2.97220e-06 DD step 12321999 vol min/aver 0.300 load imb.: force 11.9% pme mesh/force 1.120 Step Time 12322000 24644.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47485e+03 2.42153e+04 1.79429e+04 2.16251e+02 3.45720e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60955e+04 -2.06248e+03 -2.59264e+05 6.25391e+02 -1.44299e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48865e+04 -8.94124e+04 3.81540e+05 2.93784e+02 1.56876e+02 Constr. rmsd 2.97485e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12322999 vol min/aver 0.321! load imb.: force 10.1% pme mesh/force 1.105 Step Time 12323000 24646.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39429e+03 2.42112e+04 1.78564e+04 2.22587e+02 3.46174e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61572e+04 -2.78404e+03 -2.58870e+05 6.27088e+02 -1.44723e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48553e+04 -8.98678e+04 3.81499e+05 2.93617e+02 1.58440e+01 Constr. rmsd 2.93606e-06 DD step 12323999 vol min/aver 0.309 load imb.: force 14.6% pme mesh/force 1.071 Step Time 12324000 24648.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47262e+03 2.44314e+04 1.79060e+04 1.76408e+02 3.32003e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59964e+04 -2.29959e+03 -2.58524e+05 5.92273e+02 -1.43928e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52336e+04 -8.86947e+04 3.81512e+05 2.95642e+02 1.05925e+02 Constr. rmsd 2.86422e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12324999 vol min/aver 0.306! load imb.: force 12.0% pme mesh/force 1.064 Step Time 12325000 24650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38458e+03 2.43650e+04 1.78832e+04 1.71437e+02 3.56068e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62283e+04 -1.81202e+03 -2.59545e+05 5.88129e+02 -1.44176e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50310e+04 -8.91447e+04 3.81577e+05 2.94557e+02 2.83944e+02 Constr. rmsd 2.88106e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12325999 vol min/aver 0.323! load imb.: force 11.5% pme mesh/force 1.109 Step Time 12326000 24652.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32216e+03 2.40426e+04 1.77480e+04 1.90629e+02 3.42134e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60410e+04 -2.38313e+03 -2.59023e+05 6.51506e+02 -1.44989e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51818e+04 -8.98069e+04 3.81586e+05 2.95365e+02 4.23345e+02 Constr. rmsd 2.90619e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12326999 vol min/aver 0.329! load imb.: force 11.6% pme mesh/force 1.057 Step Time 12327000 24654.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34556e+03 2.42525e+04 1.79807e+04 1.76546e+02 3.45048e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60509e+04 -2.74236e+03 -2.59189e+05 5.87411e+02 -1.45087e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52859e+04 -8.98013e+04 3.81674e+05 2.95922e+02 -7.80830e+01 Constr. rmsd 2.97267e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12327999 vol min/aver 0.338! load imb.: force 11.7% pme mesh/force 1.076 Step Time 12328000 24656.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47021e+03 2.45850e+04 1.77154e+04 2.25841e+02 3.38997e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59145e+04 -2.38148e+03 -2.59027e+05 6.34505e+02 -1.44473e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55395e+04 -8.89335e+04 3.81686e+05 2.97279e+02 1.72071e+02 Constr. rmsd 2.86072e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12328999 vol min/aver 0.348! load imb.: force 9.1% pme mesh/force 1.065 Step Time 12329000 24658.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68122e+03 2.46475e+04 1.79132e+04 1.97344e+02 3.33089e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58022e+04 -2.13425e+03 -2.58142e+05 6.19063e+02 -1.43085e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52746e+04 -8.78105e+04 3.81773e+05 2.95861e+02 5.01321e+01 Constr. rmsd 2.99429e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12329999 vol min/aver 0.321! load imb.: force 8.6% pme mesh/force 1.098 Step Time 12330000 24660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41871e+03 2.45496e+04 1.77695e+04 1.97193e+02 3.37189e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61339e+04 -1.97979e+03 -2.58737e+05 6.18115e+02 -1.43657e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57317e+04 -8.79257e+04 3.81648e+05 2.98308e+02 -1.20498e+02 Constr. rmsd 3.04539e-06 DD step 12330999 vol min/aver 0.333 load imb.: force 12.7% pme mesh/force 1.119 Step Time 12331000 24662.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29844e+03 2.43282e+04 1.78282e+04 1.89043e+02 3.49280e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61563e+04 -2.78246e+03 -2.58268e+05 6.00049e+02 -1.44157e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56733e+04 -8.84841e+04 3.81663e+05 2.97995e+02 -3.21224e+02 Constr. rmsd 3.05059e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12331999 vol min/aver 0.331! load imb.: force 21.1% pme mesh/force 1.104 Step Time 12332000 24664.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30527e+03 2.39466e+04 1.78642e+04 1.70983e+02 3.55966e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60386e+04 -1.95148e+03 -2.59519e+05 6.31096e+02 -1.44954e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56432e+04 -8.93111e+04 3.81776e+05 2.97834e+02 5.31023e+02 Constr. rmsd 2.94447e-06 DD step 12332999 vol min/aver 0.326 load imb.: force 12.7% pme mesh/force 1.095 Step Time 12333000 24666.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45309e+03 2.44283e+04 1.77202e+04 1.81258e+02 3.46787e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59227e+04 -2.57265e+03 -2.58874e+05 6.46133e+02 -1.44628e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53195e+04 -8.93082e+04 3.81891e+05 2.96102e+02 3.55329e+02 Constr. rmsd 2.99022e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12333999 vol min/aver 0.341! load imb.: force 10.2% pme mesh/force 1.107 Step Time 12334000 24668.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38073e+03 2.42836e+04 1.78904e+04 1.78585e+02 3.34408e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59004e+04 -2.13607e+03 -2.59560e+05 6.60380e+02 -1.45058e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59693e+04 -8.90885e+04 3.81974e+05 2.99580e+02 -1.66072e+02 Constr. rmsd 3.03241e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12334999 vol min/aver 0.324! load imb.: force 11.2% pme mesh/force 1.069 Step Time 12335000 24670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33476e+03 2.41239e+04 1.77897e+04 1.67946e+02 3.47602e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56430e+04 -2.86176e+03 -2.58183e+05 6.04442e+02 -1.44905e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50985e+04 -8.98064e+04 3.82019e+05 2.94919e+02 1.15111e+02 Constr. rmsd 2.98425e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12335999 vol min/aver 0.337! load imb.: force 13.5% pme mesh/force 1.111 Step Time 12336000 24672.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53988e+03 2.46176e+04 1.77089e+04 1.68496e+02 3.42528e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57643e+04 -2.52275e+03 -2.58797e+05 6.20226e+02 -1.44475e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48464e+04 -8.96284e+04 3.82130e+05 2.93569e+02 5.60616e+01 Constr. rmsd 3.01831e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12336999 vol min/aver 0.332! load imb.: force 9.3% pme mesh/force 1.074 Step Time 12337000 24674.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34646e+03 2.46903e+04 1.78533e+04 2.02002e+02 3.38301e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56459e+04 -2.71584e+03 -2.58397e+05 6.17502e+02 -1.44375e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52157e+04 -8.91591e+04 3.82053e+05 2.95546e+02 -1.03179e+02 Constr. rmsd 2.91968e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12337999 vol min/aver 0.331! load imb.: force 10.4% pme mesh/force 1.123 Step Time 12338000 24676.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52064e+03 2.42878e+04 1.79723e+04 1.74519e+02 3.40442e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57167e+04 -1.79586e+03 -2.59236e+05 6.09234e+02 -1.44346e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53110e+04 -8.90348e+04 3.82032e+05 2.96056e+02 -6.30734e+01 Constr. rmsd 2.88957e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12338999 vol min/aver 0.323! load imb.: force 12.4% pme mesh/force 1.097 Step Time 12339000 24678.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56493e+03 2.40449e+04 1.79493e+04 2.18137e+02 3.43750e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59940e+04 -2.80741e+03 -2.59010e+05 6.43562e+02 -1.44966e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57862e+04 -8.91793e+04 3.82114e+05 2.98600e+02 -4.18472e+02 Constr. rmsd 2.86914e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12339999 vol min/aver 0.328! load imb.: force 9.9% pme mesh/force 1.106 Step Time 12340000 24680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53318e+03 2.39687e+04 1.77163e+04 2.15359e+02 3.52023e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60321e+04 -2.46546e+03 -2.59072e+05 5.86761e+02 -1.44965e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51959e+04 -8.97691e+04 3.82112e+05 2.95440e+02 1.78433e+02 Constr. rmsd 3.03652e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12340999 vol min/aver 0.333! load imb.: force 9.0% pme mesh/force 1.086 Step Time 12341000 24682.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43836e+03 2.38837e+04 1.79834e+04 1.92646e+02 3.49249e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57658e+04 -2.02127e+03 -2.59598e+05 6.05921e+02 -1.45256e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54932e+04 -8.97632e+04 3.82233e+05 2.97031e+02 2.55989e+02 Constr. rmsd 2.97905e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12341999 vol min/aver 0.332! load imb.: force 10.3% pme mesh/force 1.136 Step Time 12342000 24684.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51927e+03 2.45934e+04 1.78778e+04 2.08781e+02 3.52213e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58251e+04 -2.08709e+03 -2.59589e+05 6.10175e+02 -1.44520e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48905e+04 -8.96294e+04 3.82468e+05 2.93806e+02 3.41796e+02 Constr. rmsd 2.93454e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12342999 vol min/aver 0.344! load imb.: force 9.1% pme mesh/force 1.166 Step Time 12343000 24686.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39493e+03 2.44132e+04 1.79806e+04 2.08738e+02 3.47337e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60220e+04 -2.37264e+03 -2.60028e+05 6.39697e+02 -1.45268e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53593e+04 -8.99086e+04 3.82481e+05 2.96315e+02 3.18077e+01 Constr. rmsd 2.91502e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12343999 vol min/aver 0.344! load imb.: force 11.2% pme mesh/force 1.097 Step Time 12344000 24688.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51873e+03 2.40871e+04 1.79977e+04 1.51886e+02 3.61913e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62931e+04 -2.50862e+03 -2.59654e+05 6.17413e+02 -1.44878e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53381e+04 -8.95400e+04 3.82616e+05 2.96201e+02 2.19184e+02 Constr. rmsd 3.03346e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 12344999 vol min/aver 0.308! load imb.: force 11.0% pme mesh/force 1.100 Step Time 12345000 24690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37211e+03 2.44010e+04 1.78955e+04 1.89617e+02 3.56213e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64832e+04 -2.26585e+03 -2.59654e+05 6.22555e+02 -1.44394e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62300e+04 -8.81636e+04 3.82473e+05 3.00975e+02 7.11230e+02 Constr. rmsd 2.97445e-06 DD step 12345999 vol min/aver 0.312 load imb.: force 13.6% pme mesh/force 1.128 Step Time 12346000 24692.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49492e+03 2.45301e+04 1.78083e+04 2.00568e+02 3.32174e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59540e+04 -2.17760e+03 -2.59354e+05 5.90775e+02 -1.44631e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54244e+04 -8.92067e+04 3.82407e+05 2.96663e+02 -2.29862e+02 Constr. rmsd 2.95345e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12346999 vol min/aver 0.316! load imb.: force 10.4% pme mesh/force 1.107 Step Time 12347000 24694.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48265e+03 2.44073e+04 1.78818e+04 1.70969e+02 3.37600e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59212e+04 -2.70791e+03 -2.58476e+05 6.34546e+02 -1.44309e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53356e+04 -8.89734e+04 3.82177e+05 2.96188e+02 2.10678e+01 Constr. rmsd 3.08839e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12347999 vol min/aver 0.315! load imb.: force 8.9% pme mesh/force 1.122 Step Time 12348000 24696.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50906e+03 2.44501e+04 1.79200e+04 1.73701e+02 3.47235e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59838e+04 -2.28775e+03 -2.58835e+05 5.81112e+02 -1.44033e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53344e+04 -8.86982e+04 3.82374e+05 2.96181e+02 -1.73566e+02 Constr. rmsd 2.92374e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12348999 vol min/aver 0.311! load imb.: force 10.0% pme mesh/force 1.109 Step Time 12349000 24698.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41435e+03 2.46626e+04 1.79362e+04 1.78183e+02 3.49804e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61819e+04 -2.28920e+03 -2.59289e+05 6.49266e+02 -1.44057e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55001e+04 -8.85574e+04 3.82335e+05 2.97068e+02 -2.99630e+01 Constr. rmsd 2.92683e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12349999 vol min/aver 0.313! load imb.: force 8.5% pme mesh/force 1.173 Step Time 12350000 24700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48899e+03 2.46216e+04 1.81606e+04 1.65545e+02 3.45503e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62407e+04 -2.46923e+03 -2.58853e+05 6.37270e+02 -1.43552e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52261e+04 -8.83261e+04 3.82508e+05 2.95602e+02 -9.71617e+01 Constr. rmsd 2.96325e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12350999 vol min/aver 0.318! load imb.: force 11.8% pme mesh/force 1.133 Step Time 12351000 24702.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48234e+03 2.45874e+04 1.78546e+04 2.15286e+02 3.60923e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63106e+04 -2.15428e+03 -2.59046e+05 6.42432e+02 -1.43498e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58556e+04 -8.76427e+04 3.82576e+05 2.98971e+02 5.18425e+02 Constr. rmsd 3.08590e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12351999 vol min/aver 0.330! load imb.: force 8.2% pme mesh/force 1.090 Step Time 12352000 24704.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44214e+03 2.45394e+04 1.77238e+04 2.11270e+02 3.39807e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63539e+04 -2.13855e+03 -2.59391e+05 6.11308e+02 -1.44250e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56236e+04 -8.86262e+04 3.82679e+05 2.97729e+02 -2.87402e+01 Constr. rmsd 3.08913e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12352999 vol min/aver 0.324! load imb.: force 9.5% pme mesh/force 1.108 Step Time 12353000 24706.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.75939e+03 2.48046e+04 1.78737e+04 2.21085e+02 3.47764e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61276e+04 -2.28296e+03 -2.58692e+05 6.43216e+02 -1.43067e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54603e+04 -8.76071e+04 3.82685e+05 2.96855e+02 -3.54425e+02 Constr. rmsd 3.03193e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12353999 vol min/aver 0.339! load imb.: force 9.0% pme mesh/force 1.117 Step Time 12354000 24708.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56190e+03 2.45675e+04 1.79248e+04 1.96563e+02 3.38707e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60637e+04 -1.64600e+03 -2.59577e+05 6.01836e+02 -1.43919e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51996e+04 -8.87198e+04 3.82691e+05 2.95460e+02 -6.33824e+01 Constr. rmsd 2.92966e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12354999 vol min/aver 0.323! load imb.: force 10.8% pme mesh/force 1.129 Step Time 12355000 24710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56470e+03 2.43766e+04 1.79707e+04 2.14356e+02 3.49447e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61817e+04 -2.16144e+03 -2.59044e+05 6.51619e+02 -1.43751e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53252e+04 -8.84260e+04 3.82619e+05 2.96132e+02 3.54669e+02 Constr. rmsd 3.02561e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12355999 vol min/aver 0.305! load imb.: force 9.6% pme mesh/force 1.127 Step Time 12356000 24712.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24976e+03 2.47129e+04 1.78084e+04 1.61616e+02 3.45393e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62274e+04 -2.88209e+03 -2.58144e+05 6.22918e+02 -1.43789e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47039e+04 -8.90849e+04 3.82605e+05 2.92807e+02 1.18512e+01 Constr. rmsd 3.01919e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12356999 vol min/aver 0.329! load imb.: force 8.6% pme mesh/force 1.147 Step Time 12357000 24714.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49588e+03 2.47594e+04 1.79107e+04 2.00008e+02 3.52904e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58823e+04 -1.71055e+03 -2.59807e+05 6.40922e+02 -1.44099e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61549e+04 -8.79440e+04 3.82686e+05 3.00573e+02 2.18495e+02 Constr. rmsd 2.97258e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12357999 vol min/aver 0.321! load imb.: force 10.9% pme mesh/force 1.128 Step Time 12358000 24716.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53662e+03 2.46838e+04 1.79584e+04 1.98969e+02 3.43130e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60571e+04 -2.56293e+03 -2.58191e+05 6.05052e+02 -1.43282e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54910e+04 -8.77915e+04 3.82604e+05 2.97020e+02 -3.65449e+02 Constr. rmsd 2.99013e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12358999 vol min/aver 0.329! load imb.: force 10.3% pme mesh/force 1.160 Step Time 12359000 24718.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54485e+03 2.39151e+04 1.81832e+04 1.85900e+02 3.56271e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59788e+04 -2.25161e+03 -2.59000e+05 6.39591e+02 -1.44241e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55127e+04 -8.87286e+04 3.82699e+05 2.97136e+02 9.23467e+01 Constr. rmsd 2.92123e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12359999 vol min/aver 0.328! load imb.: force 9.7% pme mesh/force 1.080 Step Time 12360000 24720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60406e+03 2.44896e+04 1.79937e+04 1.94329e+02 3.35067e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56874e+04 -2.57239e+03 -2.59202e+05 6.25003e+02 -1.44830e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50872e+04 -8.97427e+04 3.83015e+05 2.94858e+02 -3.00970e+02 Constr. rmsd 2.84794e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12360999 vol min/aver 0.320! load imb.: force 11.4% pme mesh/force 1.089 Step Time 12361000 24722.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66809e+03 2.42832e+04 1.79765e+04 1.65100e+02 3.39690e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55738e+04 -2.51654e+03 -2.59121e+05 5.92198e+02 -1.44982e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54671e+04 -8.95148e+04 3.83126e+05 2.96892e+02 -6.99532e+02 Constr. rmsd 2.98079e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12361999 vol min/aver 0.324! load imb.: force 10.1% pme mesh/force 1.084 Step Time 12362000 24724.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55010e+03 2.45390e+04 1.78840e+04 1.49526e+02 3.42027e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58032e+04 -2.81617e+03 -2.58452e+05 6.21714e+02 -1.44301e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51965e+04 -8.91042e+04 3.83068e+05 2.95444e+02 9.57684e+01 Constr. rmsd 3.01646e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12362999 vol min/aver 0.342! load imb.: force 10.2% pme mesh/force 1.072 Step Time 12363000 24726.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57317e+03 2.41209e+04 1.78940e+04 1.97426e+02 3.40810e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58693e+04 -2.77387e+03 -2.58636e+05 6.37579e+02 -1.44709e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47321e+04 -8.99768e+04 3.83135e+05 2.92958e+02 -2.52354e+02 Constr. rmsd 3.03040e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12363999 vol min/aver 0.341! load imb.: force 8.7% pme mesh/force 1.080 Step Time 12364000 24728.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53064e+03 2.42014e+04 1.78104e+04 1.77542e+02 3.38293e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57450e+04 -2.55857e+03 -2.58979e+05 5.88106e+02 -1.45102e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52071e+04 -8.98950e+04 3.83284e+05 2.95500e+02 -3.55447e+01 Constr. rmsd 3.00764e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12364999 vol min/aver 0.331! load imb.: force 9.5% pme mesh/force 1.084 Step Time 12365000 24730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54347e+03 2.44504e+04 1.80657e+04 1.46406e+02 3.48714e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57461e+04 -2.23938e+03 -2.58783e+05 6.41463e+02 -1.43941e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53557e+04 -8.85856e+04 3.83244e+05 2.96295e+02 -2.99263e+02 Constr. rmsd 3.07418e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12365999 vol min/aver 0.321! load imb.: force 12.3% pme mesh/force 1.090 Step Time 12366000 24732.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43290e+03 2.46449e+04 1.79102e+04 1.46731e+02 3.35782e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58212e+04 -2.48634e+03 -2.59160e+05 6.02398e+02 -1.44730e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54120e+04 -8.93180e+04 3.83179e+05 2.96597e+02 1.05801e+02 Constr. rmsd 3.00546e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12366999 vol min/aver 0.339! load imb.: force 9.7% pme mesh/force 1.094 Step Time 12367000 24734.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39623e+03 2.46788e+04 1.80943e+04 1.54726e+02 3.45678e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58781e+04 -2.78251e+03 -2.58018e+05 6.08962e+02 -1.43532e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51869e+04 -8.83455e+04 3.83150e+05 2.95392e+02 -2.27013e+02 Constr. rmsd 3.13029e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12367999 vol min/aver 0.327! load imb.: force 10.0% pme mesh/force 1.096 Step Time 12368000 24736.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48277e+03 2.45342e+04 1.80084e+04 1.69437e+02 3.50379e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60112e+04 -3.36145e+03 -2.58338e+05 6.49272e+02 -1.44341e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51572e+04 -8.91836e+04 3.83182e+05 2.95233e+02 -4.93407e+02 Constr. rmsd 3.03397e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12368999 vol min/aver 0.329! load imb.: force 11.8% pme mesh/force 1.101 Step Time 12369000 24738.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60053e+03 2.41535e+04 1.78380e+04 1.76107e+02 3.41505e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61584e+04 -2.22956e+03 -2.59859e+05 6.69645e+02 -1.45077e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59647e+04 -8.91121e+04 3.83322e+05 2.99555e+02 -4.29175e+02 Constr. rmsd 2.95770e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12369999 vol min/aver 0.320! load imb.: force 10.4% pme mesh/force 1.082 Step Time 12370000 24740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55167e+03 2.45278e+04 1.79589e+04 1.73010e+02 3.43900e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58594e+04 -1.72765e+03 -2.59610e+05 6.11516e+02 -1.44216e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59011e+04 -8.83149e+04 3.83492e+05 2.99215e+02 -6.09308e+01 Constr. rmsd 3.13029e-06 DD step 12370999 vol min/aver 0.336 load imb.: force 8.8% pme mesh/force 1.116 Step Time 12371000 24742.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40521e+03 2.43383e+04 1.78977e+04 1.62896e+02 3.46796e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58391e+04 -2.31896e+03 -2.59103e+05 6.26265e+02 -1.44685e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51505e+04 -8.95345e+04 3.83528e+05 2.95197e+02 1.62946e+02 Constr. rmsd 3.00396e-06 DD step 12371999 vol min/aver 0.340 load imb.: force 8.9% pme mesh/force 1.103 Step Time 12372000 24744.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43545e+03 2.42000e+04 1.79185e+04 2.06855e+02 3.51754e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59547e+04 -2.17433e+03 -2.59888e+05 6.28439e+02 -1.45201e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54543e+04 -8.97465e+04 3.83493e+05 2.96823e+02 4.72251e+02 Constr. rmsd 2.97686e-06 DD step 12372999 vol min/aver 0.343 load imb.: force 11.0% pme mesh/force 1.076 Step Time 12373000 24746.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51617e+03 2.40022e+04 1.78106e+04 2.14843e+02 3.44238e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59964e+04 -3.16640e+03 -2.58011e+05 6.12126e+02 -1.44582e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50585e+04 -8.95239e+04 3.83499e+05 2.94705e+02 -2.97333e+02 Constr. rmsd 2.99637e-06 DD step 12373999 vol min/aver 0.327 load imb.: force 9.7% pme mesh/force 1.089 Step Time 12374000 24748.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48732e+03 2.42801e+04 1.77793e+04 1.74704e+02 3.35056e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60363e+04 -2.40948e+03 -2.59218e+05 6.44219e+02 -1.44875e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52250e+04 -8.96499e+04 3.83535e+05 2.95596e+02 1.15892e+02 Constr. rmsd 2.97242e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12374999 vol min/aver 0.328! load imb.: force 12.3% pme mesh/force 1.098 Step Time 12375000 24750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49433e+03 2.38223e+04 1.79191e+04 2.17089e+02 3.50163e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62118e+04 -2.83959e+03 -2.59162e+05 6.42421e+02 -1.45192e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52065e+04 -8.99859e+04 3.83460e+05 2.95497e+02 -3.48774e+02 Constr. rmsd 3.07983e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12375999 vol min/aver 0.323! load imb.: force 9.4% pme mesh/force 1.105 Step Time 12376000 24752.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68717e+03 2.46082e+04 1.77344e+04 1.92876e+02 3.27073e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63576e+04 -1.80132e+03 -2.59765e+05 6.44086e+02 -1.44071e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50296e+04 -8.90416e+04 3.83420e+05 2.94550e+02 -1.10653e+01 Constr. rmsd 2.99683e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12376999 vol min/aver 0.320! load imb.: force 8.2% pme mesh/force 1.102 Step Time 12377000 24754.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51996e+03 2.48447e+04 1.77369e+04 2.06164e+02 3.38316e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60294e+04 -1.64435e+03 -2.59046e+05 6.30830e+02 -1.43340e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51026e+04 -8.82370e+04 3.83507e+05 2.94941e+02 7.53907e+02 Constr. rmsd 2.95364e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12377999 vol min/aver 0.330! load imb.: force 9.8% pme mesh/force 1.101 Step Time 12378000 24756.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60367e+03 2.40406e+04 1.78103e+04 1.91838e+02 3.52990e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63651e+04 -2.39211e+03 -2.59465e+05 6.28227e+02 -1.44688e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57586e+04 -8.89290e+04 3.83580e+05 2.98452e+02 3.84216e+02 Constr. rmsd 3.18883e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12378999 vol min/aver 0.314! load imb.: force 9.5% pme mesh/force 1.108 Step Time 12379000 24758.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36410e+03 2.42411e+04 1.77942e+04 1.97787e+02 3.40769e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64205e+04 -1.90107e+03 -2.60085e+05 6.17104e+02 -1.44944e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49609e+04 -8.99829e+04 3.83618e+05 2.94182e+02 -3.04263e+02 Constr. rmsd 2.88226e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12379999 vol min/aver 0.315! load imb.: force 9.7% pme mesh/force 1.062 Step Time 12380000 24760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51883e+03 2.37736e+04 1.79616e+04 2.11963e+02 3.48450e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65801e+04 -2.35543e+03 -2.59602e+05 5.97434e+02 -1.44829e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52837e+04 -8.95452e+04 3.83625e+05 2.95910e+02 -2.26721e+02 Constr. rmsd 3.05300e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12380999 vol min/aver 0.335! load imb.: force 9.9% pme mesh/force 1.099 Step Time 12381000 24762.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61364e+03 2.43887e+04 1.77421e+04 2.08995e+02 3.34580e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62037e+04 -1.88522e+03 -2.59392e+05 6.25661e+02 -1.44148e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.66402e+04 -8.75082e+04 3.83544e+05 3.03171e+02 -2.43279e+02 Constr. rmsd 3.10215e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12381999 vol min/aver 0.335! load imb.: force 10.1% pme mesh/force 1.081 Step Time 12382000 24764.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56723e+03 2.47904e+04 1.78008e+04 1.82631e+02 3.38661e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59556e+04 -2.76119e+03 -2.58170e+05 6.12100e+02 -1.43636e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57056e+04 -8.79304e+04 3.83722e+05 2.98168e+02 -2.26970e+02 Constr. rmsd 3.10706e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12382999 vol min/aver 0.320! load imb.: force 9.9% pme mesh/force 1.131 Step Time 12383000 24766.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35932e+03 2.49662e+04 1.76830e+04 1.95815e+02 3.39412e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60534e+04 -2.17495e+03 -2.58482e+05 6.64181e+02 -1.43341e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52988e+04 -8.80425e+04 3.83671e+05 2.95991e+02 -8.35822e+01 Constr. rmsd 2.92185e-06 DD step 12383999 vol min/aver 0.324 load imb.: force 10.2% pme mesh/force 1.076 Step Time 12384000 24768.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44579e+03 2.45651e+04 1.77156e+04 1.85543e+02 3.46622e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58984e+04 -2.85446e+03 -2.57630e+05 6.05368e+02 -1.43602e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55469e+04 -8.80551e+04 3.83811e+05 2.97319e+02 -2.99601e+02 Constr. rmsd 3.02502e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12384999 vol min/aver 0.331! load imb.: force 9.5% pme mesh/force 1.139 Step Time 12385000 24770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58108e+03 2.45351e+04 1.77192e+04 1.93405e+02 3.36152e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58778e+04 -2.60261e+03 -2.58087e+05 5.87593e+02 -1.43834e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59505e+04 -8.78838e+04 3.83960e+05 2.99479e+02 -6.14338e+01 Constr. rmsd 3.09436e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12385999 vol min/aver 0.320! load imb.: force 7.6% pme mesh/force 1.105 Step Time 12386000 24772.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38463e+03 2.43076e+04 1.79641e+04 1.83424e+02 3.37568e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60830e+04 -1.70911e+03 -2.59265e+05 5.90165e+02 -1.44086e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56322e+04 -8.84534e+04 3.83839e+05 2.97776e+02 2.24792e+02 Constr. rmsd 3.08642e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12386999 vol min/aver 0.312! load imb.: force 10.2% pme mesh/force 1.132 Step Time 12387000 24774.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57474e+03 2.40351e+04 1.79799e+04 1.55510e+02 3.51430e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60243e+04 -2.40692e+03 -2.59252e+05 6.43450e+02 -1.44731e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47972e+04 -8.99340e+04 3.83866e+05 2.93306e+02 -9.76151e+01 Constr. rmsd 3.00650e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12387999 vol min/aver 0.328! load imb.: force 9.8% pme mesh/force 1.102 Step Time 12388000 24776.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41852e+03 2.41659e+04 1.79629e+04 1.90255e+02 3.42651e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60405e+04 -1.77703e+03 -2.59961e+05 6.03315e+02 -1.44930e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49625e+04 -8.99676e+04 3.84119e+05 2.94191e+02 -1.05856e+02 Constr. rmsd 3.07737e-06 DD step 12388999 vol min/aver 0.329 load imb.: force 10.6% pme mesh/force 1.139 Step Time 12389000 24778.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45527e+03 2.43231e+04 1.79369e+04 1.83875e+02 3.36167e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60293e+04 -2.11414e+03 -2.59923e+05 5.94241e+02 -1.45153e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46193e+04 -9.05334e+04 3.84120e+05 2.92354e+02 -1.58802e+01 Constr. rmsd 3.01503e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12389999 vol min/aver 0.326! load imb.: force 9.8% pme mesh/force 1.148 Step Time 12390000 24780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43446e+03 2.42160e+04 1.79030e+04 1.54313e+02 3.50643e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58453e+04 -2.00317e+03 -2.59855e+05 5.96583e+02 -1.45202e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50105e+04 -9.01918e+04 3.84105e+05 2.94448e+02 6.78477e+02 Constr. rmsd 2.99936e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12390999 vol min/aver 0.319! load imb.: force 10.0% pme mesh/force 1.080 Step Time 12391000 24782.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31902e+03 2.43915e+04 1.80143e+04 1.83339e+02 3.46033e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57683e+04 -2.83260e+03 -2.58127e+05 6.24429e+02 -1.44198e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51496e+04 -8.90485e+04 3.84090e+05 2.95192e+02 -7.00629e+02 Constr. rmsd 2.84838e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12391999 vol min/aver 0.321! load imb.: force 10.1% pme mesh/force 1.136 Step Time 12392000 24784.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40763e+03 2.40570e+04 1.78325e+04 1.75008e+02 3.48606e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61355e+04 -2.49883e+03 -2.58636e+05 5.73175e+02 -1.44468e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46137e+04 -8.98541e+04 3.84006e+05 2.92324e+02 -1.51052e+01 Constr. rmsd 2.89125e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12392999 vol min/aver 0.280! load imb.: force 12.6% pme mesh/force 1.117 Step Time 12393000 24786.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68259e+03 2.45400e+04 1.78577e+04 1.76814e+02 3.36494e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59377e+04 -1.70594e+03 -2.59606e+05 6.46222e+02 -1.44106e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49543e+04 -8.91517e+04 3.84053e+05 2.94147e+02 5.99568e+01 Constr. rmsd 2.93244e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12393999 vol min/aver 0.296! load imb.: force 7.7% pme mesh/force 1.131 Step Time 12394000 24788.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67511e+03 2.41225e+04 1.78853e+04 1.66118e+02 3.31703e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59184e+04 -2.28990e+03 -2.58918e+05 6.30484e+02 -1.44493e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48775e+04 -8.96156e+04 3.84122e+05 2.93736e+02 -5.87245e+02 Constr. rmsd 2.96091e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12394999 vol min/aver 0.290! load imb.: force 8.5% pme mesh/force 1.133 Step Time 12395000 24790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54930e+03 2.44120e+04 1.77850e+04 2.07979e+02 3.36198e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59927e+04 -2.44114e+03 -2.59012e+05 6.57063e+02 -1.44487e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51899e+04 -8.92971e+04 3.84244e+05 2.95408e+02 -1.90130e+01 Constr. rmsd 3.03577e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12395999 vol min/aver 0.291! load imb.: force 14.6% pme mesh/force 1.077 Step Time 12396000 24792.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54072e+03 2.40287e+04 1.79600e+04 2.09196e+02 3.44546e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60461e+04 -2.69412e+03 -2.59117e+05 6.13691e+02 -1.44967e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52115e+04 -8.97557e+04 3.84391e+05 2.95524e+02 1.17148e+02 Constr. rmsd 3.17740e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12396999 vol min/aver 0.304! load imb.: force 10.2% pme mesh/force 1.138 Step Time 12397000 24794.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41151e+03 2.40715e+04 1.79627e+04 2.03787e+02 3.43813e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60364e+04 -2.13672e+03 -2.59786e+05 6.08243e+02 -1.45190e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49408e+04 -9.02493e+04 3.84233e+05 2.94075e+02 2.57300e+02 Constr. rmsd 2.91547e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12397999 vol min/aver 0.295! load imb.: force 9.6% pme mesh/force 1.096 Step Time 12398000 24796.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53957e+03 2.43210e+04 1.79176e+04 1.88135e+02 3.42482e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59133e+04 -2.28782e+03 -2.59344e+05 6.17114e+02 -1.44710e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47206e+04 -8.99895e+04 3.84459e+05 2.92896e+02 -9.91519e+00 Constr. rmsd 3.10598e-06 DD step 12398999 vol min/aver 0.311 load imb.: force 7.9% pme mesh/force 1.120 Step Time 12399000 24798.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54793e+03 2.40656e+04 1.77760e+04 1.73899e+02 3.46111e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61446e+04 -2.48935e+03 -2.59313e+05 5.72104e+02 -1.45061e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45528e+04 -9.05081e+04 3.84611e+05 2.91998e+02 -3.81903e+02 Constr. rmsd 2.99608e-06 DD step 12399999 vol min/aver 0.303 load imb.: force 10.0% pme mesh/force 1.108 Step Time 12400000 24800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44033e+03 2.45287e+04 1.80818e+04 2.09258e+02 3.38704e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59032e+04 -1.87549e+03 -2.60183e+05 5.90976e+02 -1.44917e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51037e+04 -8.98138e+04 3.84743e+05 2.94947e+02 5.16770e+01 Constr. rmsd 3.01243e-06 DD step 12400999 vol min/aver 0.310 load imb.: force 12.3% pme mesh/force 1.141 Step Time 12401000 24802.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46604e+03 2.42678e+04 1.79579e+04 2.13405e+02 3.47600e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60423e+04 -2.34048e+03 -2.59361e+05 6.10903e+02 -1.44667e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54417e+04 -8.92258e+04 3.84845e+05 2.96756e+02 2.92716e+02 Constr. rmsd 3.05283e-06 DD step 12401999 vol min/aver 0.314 load imb.: force 9.7% pme mesh/force 1.122 Step Time 12402000 24804.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39417e+03 2.41191e+04 1.80097e+04 1.65479e+02 3.46492e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59247e+04 -2.33315e+03 -2.59495e+05 5.69727e+02 -1.45181e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48019e+04 -9.03789e+04 3.84860e+05 2.93331e+02 5.20661e+02 Constr. rmsd 3.01731e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12402999 vol min/aver 0.323! load imb.: force 8.7% pme mesh/force 1.110 Step Time 12403000 24806.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55851e+03 2.45979e+04 1.77551e+04 1.68092e+02 3.26529e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60280e+04 -2.73039e+03 -2.58964e+05 6.37675e+02 -1.44684e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50709e+04 -8.96134e+04 3.84861e+05 2.94771e+02 -2.43852e+02 Constr. rmsd 2.97946e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12403999 vol min/aver 0.325! load imb.: force 10.3% pme mesh/force 1.118 Step Time 12404000 24808.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36876e+03 2.45716e+04 1.80216e+04 1.81419e+02 3.45051e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58823e+04 -2.65462e+03 -2.58727e+05 6.46901e+02 -1.44258e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60521e+04 -8.82062e+04 3.84809e+05 3.00023e+02 4.70345e+02 Constr. rmsd 3.04256e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12404999 vol min/aver 0.322! load imb.: force 10.7% pme mesh/force 1.141 Step Time 12405000 24810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53386e+03 2.41343e+04 1.79302e+04 1.64414e+02 3.47372e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59272e+04 -2.52552e+03 -2.59255e+05 5.94073e+02 -1.45023e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53897e+04 -8.96328e+04 3.84873e+05 2.96478e+02 8.67394e+01 Constr. rmsd 2.91221e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12405999 vol min/aver 0.313! load imb.: force 9.8% pme mesh/force 1.090 Step Time 12406000 24812.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51907e+03 2.41783e+04 1.78932e+04 2.11838e+02 3.46266e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57830e+04 -1.71962e+03 -2.59480e+05 6.06832e+02 -1.44545e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58024e+04 -8.87425e+04 3.84725e+05 2.98687e+02 -1.44798e+02 Constr. rmsd 3.10974e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12406999 vol min/aver 0.291! load imb.: force 11.7% pme mesh/force 1.070 Step Time 12407000 24814.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51012e+03 2.43635e+04 1.78426e+04 2.23702e+02 3.33874e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59435e+04 -2.64565e+03 -2.57809e+05 6.32579e+02 -1.43600e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59439e+04 -8.76560e+04 3.84653e+05 2.99444e+02 -2.50111e+02 Constr. rmsd 3.03885e-06 DD step 12407999 vol min/aver 0.281 load imb.: force 8.9% pme mesh/force 1.111 Step Time 12408000 24816.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63373e+03 2.45051e+04 1.78775e+04 1.49143e+02 3.42443e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57502e+04 -2.42565e+03 -2.58206e+05 6.12858e+02 -1.43678e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55035e+04 -8.81750e+04 3.84858e+05 2.97086e+02 -3.77197e+02 Constr. rmsd 2.99568e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12408999 vol min/aver 0.266! load imb.: force 12.5% pme mesh/force 1.128 Step Time 12409000 24818.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50860e+03 2.41550e+04 1.80987e+04 1.68979e+02 3.34345e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56159e+04 -2.27673e+03 -2.58204e+05 5.88585e+02 -1.44002e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51774e+04 -8.88242e+04 3.84775e+05 2.95341e+02 1.47652e+02 Constr. rmsd 2.90530e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12409999 vol min/aver 0.307! load imb.: force 7.4% pme mesh/force 1.127 Step Time 12410000 24820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39933e+03 2.41458e+04 1.77865e+04 1.96760e+02 3.49567e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57163e+04 -1.92287e+03 -2.58986e+05 6.05368e+02 -1.44563e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53786e+04 -8.91848e+04 3.84895e+05 2.96418e+02 1.11330e+02 Constr. rmsd 3.02175e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12410999 vol min/aver 0.294! load imb.: force 10.0% pme mesh/force 1.121 Step Time 12411000 24822.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54731e+03 2.40028e+04 1.79077e+04 1.66798e+02 3.40841e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57489e+04 -2.28375e+03 -2.59290e+05 5.98443e+02 -1.45193e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48264e+04 -9.03667e+04 3.85034e+05 2.93463e+02 -7.61842e+00 Constr. rmsd 2.99949e-06 DD step 12411999 vol min/aver 0.292 load imb.: force 10.0% pme mesh/force 1.099 Step Time 12412000 24824.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25108e+03 2.45233e+04 1.78099e+04 1.56737e+02 3.43590e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58101e+04 -2.22398e+03 -2.58548e+05 6.18924e+02 -1.44166e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48576e+04 -8.93084e+04 3.84998e+05 2.93629e+02 1.66974e+01 Constr. rmsd 3.00688e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12412999 vol min/aver 0.298! load imb.: force 10.1% pme mesh/force 1.124 Step Time 12413000 24826.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56710e+03 2.47511e+04 1.79594e+04 1.98764e+02 3.52548e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58575e+04 -2.16150e+03 -2.59469e+05 6.12671e+02 -1.44159e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52686e+04 -8.88902e+04 3.85137e+05 2.95829e+02 1.91050e+02 Constr. rmsd 3.10906e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12413999 vol min/aver 0.305! load imb.: force 11.4% pme mesh/force 1.131 Step Time 12414000 24828.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45377e+03 2.46102e+04 1.78407e+04 2.06095e+02 3.40486e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54862e+04 -2.08573e+03 -2.59135e+05 6.60243e+02 -1.44559e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54057e+04 -8.91532e+04 3.85074e+05 2.96563e+02 2.72033e+01 Constr. rmsd 3.03431e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12414999 vol min/aver 0.313! load imb.: force 9.8% pme mesh/force 1.179 Step Time 12415000 24830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47918e+03 2.40290e+04 1.80550e+04 2.28235e+02 3.52066e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60925e+04 -1.33461e+03 -2.59703e+05 5.89678e+02 -1.44043e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54514e+04 -8.85918e+04 3.85196e+05 2.96808e+02 5.02918e+02 Constr. rmsd 3.04798e-06 DD step 12415999 vol min/aver 0.322 load imb.: force 8.2% pme mesh/force 1.075 Step Time 12416000 24832.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48181e+03 2.42848e+04 1.78881e+04 2.04763e+02 3.36136e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60718e+04 -2.49778e+03 -2.58945e+05 6.30214e+02 -1.44520e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50543e+04 -8.94658e+04 3.85273e+05 2.94682e+02 1.52278e+02 Constr. rmsd 2.96605e-06 DD step 12416999 vol min/aver 0.328 load imb.: force 13.4% pme mesh/force 1.122 Step Time 12417000 24834.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36357e+03 2.43832e+04 1.78465e+04 1.95969e+02 3.42833e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59486e+04 -2.32413e+03 -2.59456e+05 6.18758e+02 -1.44995e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53809e+04 -8.96138e+04 3.85250e+05 2.96430e+02 -4.09305e+01 Constr. rmsd 2.90953e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12417999 vol min/aver 0.308! load imb.: force 11.2% pme mesh/force 1.138 Step Time 12418000 24836.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50061e+03 2.41671e+04 1.77851e+04 1.71602e+02 3.49623e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59440e+04 -2.90866e+03 -2.58097e+05 6.30323e+02 -1.44311e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50629e+04 -8.92476e+04 3.85294e+05 2.94728e+02 -1.45335e+02 Constr. rmsd 3.06409e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12418999 vol min/aver 0.326! load imb.: force 10.0% pme mesh/force 1.080 Step Time 12419000 24838.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51762e+03 2.43164e+04 1.79476e+04 1.92085e+02 3.50982e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57100e+04 -2.30717e+03 -2.58948e+05 6.68664e+02 -1.44393e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52479e+04 -8.91451e+04 3.85395e+05 2.95719e+02 1.46292e+02 Constr. rmsd 2.97697e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12419999 vol min/aver 0.325! load imb.: force 9.8% pme mesh/force 1.076 Step Time 12420000 24840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54561e+03 2.43750e+04 1.78850e+04 1.67391e+02 3.42229e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57429e+04 -2.51624e+03 -2.58515e+05 5.74652e+02 -1.44319e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59069e+04 -8.84117e+04 3.85471e+05 2.99246e+02 3.60470e+01 Constr. rmsd 3.02591e-06 DD step 12420999 vol min/aver 0.325 load imb.: force 11.5% pme mesh/force 1.077 Step Time 12421000 24842.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53638e+03 2.43896e+04 1.76917e+04 1.67184e+02 3.38270e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59166e+04 -2.64372e+03 -2.58560e+05 6.00464e+02 -1.44519e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53413e+04 -8.91774e+04 3.85627e+05 2.96218e+02 2.93072e+02 Constr. rmsd 3.05716e-06 DD step 12421999 vol min/aver 0.310 load imb.: force 11.3% pme mesh/force 1.103 Step Time 12422000 24844.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44583e+03 2.41985e+04 1.78251e+04 1.89005e+02 3.32227e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56138e+04 -2.85072e+03 -2.58314e+05 6.33669e+02 -1.44937e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49909e+04 -8.99459e+04 3.85581e+05 2.94343e+02 -3.70891e+02 Constr. rmsd 3.02690e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12422999 vol min/aver 0.319! load imb.: force 10.9% pme mesh/force 1.076 Step Time 12423000 24846.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46917e+03 2.41272e+04 1.78851e+04 1.95723e+02 3.30015e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58039e+04 -2.76179e+03 -2.59066e+05 6.19183e+02 -1.45427e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52780e+04 -9.01493e+04 3.85658e+05 2.95880e+02 -7.14408e+02 Constr. rmsd 2.93391e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12423999 vol min/aver 0.320! load imb.: force 9.9% pme mesh/force 1.081 Step Time 12424000 24848.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45531e+03 2.41773e+04 1.79733e+04 1.69297e+02 3.45277e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57551e+04 -2.18280e+03 -2.59002e+05 6.43390e+02 -1.44559e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55812e+04 -8.89775e+04 3.85573e+05 2.97503e+02 2.76897e+02 Constr. rmsd 3.06015e-06 DD step 12424999 vol min/aver 0.334 load imb.: force 12.0% pme mesh/force 1.134 Step Time 12425000 24850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44013e+03 2.42921e+04 1.80187e+04 1.61727e+02 3.36138e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56485e+04 -3.50960e+03 -2.56919e+05 6.18998e+02 -1.43887e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50888e+04 -8.87985e+04 3.85593e+05 2.94867e+02 -3.56336e+02 Constr. rmsd 3.13388e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12425999 vol min/aver 0.314! load imb.: force 11.0% pme mesh/force 1.085 Step Time 12426000 24852.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28745e+03 2.41575e+04 1.78131e+04 2.09817e+02 3.56822e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58832e+04 -2.35093e+03 -2.59390e+05 6.33270e+02 -1.45189e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51392e+04 -9.00495e+04 3.85581e+05 2.95137e+02 -2.79899e+02 Constr. rmsd 3.07916e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12426999 vol min/aver 0.335! load imb.: force 11.7% pme mesh/force 1.069 Step Time 12427000 24854.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43902e+03 2.43163e+04 1.79652e+04 2.14267e+02 3.46078e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56280e+04 -1.61674e+03 -2.60071e+05 6.38757e+02 -1.45025e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48715e+04 -9.01537e+04 3.85696e+05 2.93704e+02 6.09801e+01 Constr. rmsd 2.93477e-06 DD step 12427999 vol min/aver 0.328 load imb.: force 11.3% pme mesh/force 1.101 Step Time 12428000 24856.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58821e+03 2.39853e+04 1.79377e+04 2.00773e+02 3.35456e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57254e+04 -1.73902e+03 -2.59459e+05 6.37701e+02 -1.44768e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51259e+04 -8.96425e+04 3.85708e+05 2.95065e+02 -6.88887e+01 Constr. rmsd 2.92829e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12428999 vol min/aver 0.347! load imb.: force 10.0% pme mesh/force 1.142 Step Time 12429000 24858.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45916e+03 2.42033e+04 1.77919e+04 1.65791e+02 3.46361e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58399e+04 -1.50319e+03 -2.59531e+05 6.09997e+02 -1.44501e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57821e+04 -8.87188e+04 3.85765e+05 2.98578e+02 6.15922e+02 Constr. rmsd 3.03793e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12429999 vol min/aver 0.334! load imb.: force 11.8% pme mesh/force 1.126 Step Time 12430000 24860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61506e+03 2.46320e+04 1.77986e+04 1.98012e+02 3.31557e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56218e+04 -2.15916e+03 -2.58300e+05 6.22272e+02 -1.43656e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50538e+04 -8.86023e+04 3.85637e+05 2.94679e+02 -8.72459e+01 Constr. rmsd 3.05146e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12430999 vol min/aver 0.332! load imb.: force 9.8% pme mesh/force 1.151 Step Time 12431000 24862.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62589e+03 2.45455e+04 1.78352e+04 1.88615e+02 3.33185e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58270e+04 -2.31228e+03 -2.58123e+05 5.89661e+02 -1.43491e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54968e+04 -8.79944e+04 3.85443e+05 2.97051e+02 4.42641e+01 Constr. rmsd 3.02518e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12431999 vol min/aver 0.341! load imb.: force 8.4% pme mesh/force 1.112 Step Time 12432000 24864.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51033e+03 2.43779e+04 1.78825e+04 1.76672e+02 3.38947e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57855e+04 -2.94028e+03 -2.57639e+05 6.11409e+02 -1.43845e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51045e+04 -8.87408e+04 3.85458e+05 2.94951e+02 -4.05184e+02 Constr. rmsd 3.06550e-06 DD step 12432999 vol min/aver 0.348 load imb.: force 10.3% pme mesh/force 1.129 Step Time 12433000 24866.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27013e+03 2.41563e+04 1.76204e+04 1.83644e+02 3.49163e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59728e+04 -2.79379e+03 -2.58391e+05 6.31409e+02 -1.44859e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54808e+04 -8.93781e+04 3.85637e+05 2.96965e+02 1.06317e+02 Constr. rmsd 3.09480e-06 DD step 12433999 vol min/aver 0.341 load imb.: force 10.1% pme mesh/force 1.161 Step Time 12434000 24868.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52183e+03 2.46536e+04 1.77481e+04 1.70843e+02 3.34860e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58732e+04 -2.54407e+03 -2.58022e+05 6.48413e+02 -1.43602e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62302e+04 -8.73713e+04 3.85714e+05 3.00976e+02 -3.42902e+02 Constr. rmsd 2.99377e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12434999 vol min/aver 0.330! load imb.: force 9.5% pme mesh/force 1.100 Step Time 12435000 24870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44843e+03 2.45021e+04 1.78453e+04 1.87487e+02 3.51846e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63600e+04 -2.18574e+03 -2.59328e+05 6.27502e+02 -1.44024e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49401e+04 -8.90839e+04 3.86027e+05 2.94071e+02 -1.77250e+02 Constr. rmsd 2.82570e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12435999 vol min/aver 0.330! load imb.: force 9.8% pme mesh/force 1.105 Step Time 12436000 24872.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43627e+03 2.45123e+04 1.78118e+04 1.89135e+02 3.43087e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60678e+04 -2.60374e+03 -2.58155e+05 6.41557e+02 -1.43669e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48911e+04 -8.87782e+04 3.85978e+05 2.93809e+02 -1.70129e+02 Constr. rmsd 2.94462e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12436999 vol min/aver 0.322! load imb.: force 9.9% pme mesh/force 1.140 Step Time 12437000 24874.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38353e+03 2.43782e+04 1.77662e+04 1.61732e+02 3.45094e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61570e+04 -2.82227e+03 -2.58383e+05 6.20872e+02 -1.44287e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54455e+04 -8.88416e+04 3.86045e+05 2.96776e+02 2.30842e+02 Constr. rmsd 2.97834e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12437999 vol min/aver 0.334! load imb.: force 13.9% pme mesh/force 1.116 Step Time 12438000 24876.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59000e+03 2.42204e+04 1.79386e+04 1.70458e+02 3.41333e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58895e+04 -2.67965e+03 -2.57869e+05 6.07704e+02 -1.43718e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58899e+04 -8.78285e+04 3.86157e+05 2.99155e+02 6.72158e+01 Constr. rmsd 3.04419e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12438999 vol min/aver 0.333! load imb.: force 10.3% pme mesh/force 1.094 Step Time 12439000 24878.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48029e+03 2.45022e+04 1.79119e+04 1.83767e+02 3.38228e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58619e+04 -2.01398e+03 -2.59144e+05 6.02208e+02 -1.44233e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50453e+04 -8.91880e+04 3.86104e+05 2.94634e+02 5.31883e+01 Constr. rmsd 2.96069e-06 DD step 12439999 vol min/aver 0.331 load imb.: force 10.7% pme mesh/force 1.071 Step Time 12440000 24880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54577e+03 2.42252e+04 1.79961e+04 1.65205e+02 3.39027e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62296e+04 -1.91953e+03 -2.59895e+05 6.32456e+02 -1.44630e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47597e+04 -8.98705e+04 3.86306e+05 2.93106e+02 4.45103e+02 Constr. rmsd 2.93344e-06 DD step 12440999 vol min/aver 0.338 load imb.: force 12.8% pme mesh/force 1.090 Step Time 12441000 24882.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45337e+03 2.42548e+04 1.79388e+04 1.70025e+02 3.47097e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59741e+04 -2.39425e+03 -2.58949e+05 6.41841e+02 -1.44439e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56620e+04 -8.87773e+04 3.86265e+05 2.97935e+02 3.12615e+02 Constr. rmsd 2.98115e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12441999 vol min/aver 0.322! load imb.: force 10.1% pme mesh/force 1.068 Step Time 12442000 24884.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65607e+03 2.43979e+04 1.80372e+04 1.77011e+02 3.44844e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60299e+04 -2.67797e+03 -2.58396e+05 5.99214e+02 -1.43728e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50256e+04 -8.87026e+04 3.86257e+05 2.94529e+02 2.23587e+02 Constr. rmsd 3.00424e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12442999 vol min/aver 0.331! load imb.: force 11.5% pme mesh/force 1.121 Step Time 12443000 24886.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47553e+03 2.41126e+04 1.79101e+04 1.60831e+02 3.46020e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61088e+04 -2.52256e+03 -2.58540e+05 5.90547e+02 -1.44244e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59787e+04 -8.82651e+04 3.86153e+05 2.99630e+02 -6.90539e+01 Constr. rmsd 3.03116e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12443999 vol min/aver 0.336! load imb.: force 11.1% pme mesh/force 1.100 Step Time 12444000 24888.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49617e+03 2.43843e+04 1.81197e+04 1.85365e+02 3.48552e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60585e+04 -2.55164e+03 -2.59174e+05 6.02481e+02 -1.44394e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57618e+04 -8.86322e+04 3.86245e+05 2.98469e+02 -5.06860e+01 Constr. rmsd 3.00919e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12444999 vol min/aver 0.339! load imb.: force 10.1% pme mesh/force 1.119 Step Time 12445000 24890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39586e+03 2.52392e+04 1.79678e+04 2.13791e+02 3.41221e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57963e+04 -2.45203e+03 -2.57484e+05 6.17479e+02 -1.42294e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55350e+04 -8.67587e+04 3.86308e+05 2.97255e+02 -4.51773e+01 Constr. rmsd 2.97812e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12445999 vol min/aver 0.322! load imb.: force 9.4% pme mesh/force 1.107 Step Time 12446000 24892.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67044e+03 2.46285e+04 1.80469e+04 1.86937e+02 3.46678e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60400e+04 -1.88325e+03 -2.58762e+05 5.81709e+02 -1.43024e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54660e+04 -8.75581e+04 3.86342e+05 2.96886e+02 3.87724e+02 Constr. rmsd 2.98144e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12446999 vol min/aver 0.317! load imb.: force 12.8% pme mesh/force 1.080 Step Time 12447000 24894.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54049e+03 2.45160e+04 1.78416e+04 1.95146e+02 3.43162e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60192e+04 -2.03651e+03 -2.58832e+05 6.09391e+02 -1.43715e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57490e+04 -8.79657e+04 3.86444e+05 2.98401e+02 2.27172e+00 Constr. rmsd 3.03287e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12447999 vol min/aver 0.326! load imb.: force 14.3% pme mesh/force 1.093 Step Time 12448000 24896.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46145e+03 2.44006e+04 1.79765e+04 2.04492e+02 3.38293e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58301e+04 -2.40625e+03 -2.58282e+05 6.28437e+02 -1.43804e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55881e+04 -8.82159e+04 3.86500e+05 2.97539e+02 -7.24346e+01 Constr. rmsd 2.92325e-06 DD step 12448999 vol min/aver 0.321 load imb.: force 14.7% pme mesh/force 1.104 Step Time 12449000 24898.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36370e+03 2.44339e+04 1.79268e+04 1.73204e+02 3.40320e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56912e+04 -2.29607e+03 -2.58868e+05 6.20120e+02 -1.44552e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51192e+04 -8.94323e+04 3.86575e+05 2.95030e+02 2.19478e+02 Constr. rmsd 3.09788e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12449999 vol min/aver 0.319! load imb.: force 11.5% pme mesh/force 1.115 Step Time 12450000 24900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37316e+03 2.39628e+04 1.79348e+04 1.61606e+02 3.46578e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61306e+04 -2.18788e+03 -2.59564e+05 6.31930e+02 -1.45091e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51449e+04 -8.99463e+04 3.86588e+05 2.95167e+02 1.42249e+01 Constr. rmsd 3.02740e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12450999 vol min/aver 0.323! load imb.: force 17.7% pme mesh/force 1.106 Step Time 12451000 24902.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50234e+03 2.43610e+04 1.80123e+04 1.80447e+02 3.29979e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57347e+04 -2.43520e+03 -2.58892e+05 6.09204e+02 -1.44627e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52478e+04 -8.93793e+04 3.86732e+05 2.95718e+02 -9.38021e+01 Constr. rmsd 3.02914e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12451999 vol min/aver 0.324! load imb.: force 8.8% pme mesh/force 1.086 Step Time 12452000 24904.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36062e+03 2.44361e+04 1.79059e+04 2.05680e+02 3.47923e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58953e+04 -2.58377e+03 -2.58526e+05 6.21539e+02 -1.44205e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55024e+04 -8.87030e+04 3.86694e+05 2.97081e+02 -1.24517e+02 Constr. rmsd 2.93268e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12452999 vol min/aver 0.326! load imb.: force 10.4% pme mesh/force 1.070 Step Time 12453000 24906.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44503e+03 2.48338e+04 1.79752e+04 1.75382e+02 3.46326e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58651e+04 -2.81833e+03 -2.57743e+05 6.62704e+02 -1.43140e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54832e+04 -8.76573e+04 3.86608e+05 2.96978e+02 6.34784e+02 Constr. rmsd 3.05987e-06 DD step 12453999 vol min/aver 0.331 load imb.: force 9.8% pme mesh/force 1.122 Step Time 12454000 24908.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52964e+03 2.44119e+04 1.79760e+04 1.56666e+02 3.40625e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55888e+04 -2.30892e+03 -2.58607e+05 6.49650e+02 -1.44197e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52054e+04 -8.89911e+04 3.86578e+05 2.95491e+02 9.81974e+00 Constr. rmsd 3.03934e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12454999 vol min/aver 0.328! load imb.: force 11.5% pme mesh/force 1.101 Step Time 12455000 24910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56952e+03 2.46955e+04 1.78377e+04 2.30776e+02 3.40024e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60358e+04 -2.25262e+03 -2.58640e+05 6.10799e+02 -1.43512e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55556e+04 -8.79568e+04 3.86731e+05 2.97365e+02 6.96711e+01 Constr. rmsd 3.09850e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12455999 vol min/aver 0.333! load imb.: force 11.5% pme mesh/force 1.121 Step Time 12456000 24912.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48448e+03 2.39475e+04 1.78668e+04 1.95890e+02 3.44366e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59511e+04 -2.32108e+03 -2.59188e+05 6.49089e+02 -1.44970e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52007e+04 -8.97697e+04 3.86685e+05 2.95466e+02 1.03687e+02 Constr. rmsd 3.01391e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12456999 vol min/aver 0.338! load imb.: force 10.6% pme mesh/force 1.054 Step Time 12457000 24914.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64448e+03 2.44498e+04 1.77712e+04 1.63799e+02 3.45127e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58447e+04 -2.74677e+03 -2.58174e+05 6.53431e+02 -1.43942e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56050e+04 -8.83372e+04 3.86847e+05 2.97630e+02 8.84073e+01 Constr. rmsd 2.96083e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12457999 vol min/aver 0.344! load imb.: force 13.0% pme mesh/force 1.068 Step Time 12458000 24916.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61070e+03 2.44312e+04 1.79130e+04 1.87879e+02 3.50851e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57983e+04 -2.30495e+03 -2.58441e+05 5.85108e+02 -1.43711e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46859e+04 -8.90250e+04 3.86901e+05 2.92710e+02 2.75032e+01 Constr. rmsd 2.95633e-06 DD step 12458999 vol min/aver 0.348 load imb.: force 10.8% pme mesh/force 1.072 Step Time 12459000 24918.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42392e+03 2.44875e+04 1.79836e+04 2.00327e+02 3.46939e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58428e+04 -2.46740e+03 -2.58163e+05 5.71818e+02 -1.43651e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54412e+04 -8.82100e+04 3.86925e+05 2.96753e+02 2.33331e+02 Constr. rmsd 3.00663e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12459999 vol min/aver 0.318! load imb.: force 12.7% pme mesh/force 1.062 Step Time 12460000 24920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62049e+03 2.45828e+04 1.80284e+04 1.62403e+02 3.38077e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59761e+04 -2.20830e+03 -2.58886e+05 6.53471e+02 -1.43690e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54511e+04 -8.82389e+04 3.86936e+05 2.96806e+02 5.87064e+01 Constr. rmsd 2.98600e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12460999 vol min/aver 0.327! load imb.: force 9.7% pme mesh/force 1.087 Step Time 12461000 24922.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61449e+03 2.42015e+04 1.79078e+04 1.86463e+02 3.41625e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57950e+04 -2.06694e+03 -2.58660e+05 6.15701e+02 -1.43990e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56634e+04 -8.83267e+04 3.87011e+05 2.97942e+02 8.95038e+01 Constr. rmsd 3.06261e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12461999 vol min/aver 0.314! load imb.: force 16.1% pme mesh/force 1.031 Step Time 12462000 24924.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47311e+03 2.40868e+04 1.78170e+04 1.68758e+02 3.48470e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62506e+04 -2.40158e+03 -2.59379e+05 5.61110e+02 -1.44938e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57488e+04 -8.91895e+04 3.87035e+05 2.98400e+02 -2.75827e+02 Constr. rmsd 2.95083e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12462999 vol min/aver 0.340! load imb.: force 15.9% pme mesh/force 1.084 Step Time 12463000 24926.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69682e+03 2.44901e+04 1.76981e+04 2.04463e+02 3.41334e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60733e+04 -2.23789e+03 -2.59210e+05 6.22168e+02 -1.44249e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48304e+04 -8.94189e+04 3.87221e+05 2.93484e+02 2.80100e+02 Constr. rmsd 2.94871e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12463999 vol min/aver 0.318! load imb.: force 12.1% pme mesh/force 1.053 Step Time 12464000 24928.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25822e+03 2.45719e+04 1.79097e+04 1.61208e+02 3.49312e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59547e+04 -2.33778e+03 -2.59049e+05 6.00904e+02 -1.44437e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54303e+04 -8.90071e+04 3.87132e+05 2.96695e+02 1.72063e+02 Constr. rmsd 3.14224e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12464999 vol min/aver 0.337! load imb.: force 10.7% pme mesh/force 1.143 Step Time 12465000 24930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40208e+03 2.46350e+04 1.78854e+04 1.34773e+02 3.36231e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58742e+04 -2.74285e+03 -2.58804e+05 5.89898e+02 -1.44663e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55899e+04 -8.90732e+04 3.87261e+05 2.97549e+02 -5.48724e+00 Constr. rmsd 3.04196e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12465999 vol min/aver 0.333! load imb.: force 8.5% pme mesh/force 1.101 Step Time 12466000 24932.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67111e+03 2.45129e+04 1.78525e+04 2.23555e+02 3.44192e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60801e+04 -2.17407e+03 -2.59238e+05 5.98431e+02 -1.44032e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49323e+04 -8.90993e+04 3.87300e+05 2.94029e+02 -9.72793e+01 Constr. rmsd 3.06754e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12466999 vol min/aver 0.329! load imb.: force 13.4% pme mesh/force 1.102 Step Time 12467000 24934.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51143e+03 2.44508e+04 1.77260e+04 1.41438e+02 3.47094e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60010e+04 -2.13488e+03 -2.60014e+05 6.65044e+02 -1.45183e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50682e+04 -9.01145e+04 3.87244e+05 2.94757e+02 6.38714e+02 Constr. rmsd 2.84550e-06 DD step 12467999 vol min/aver 0.338 load imb.: force 9.1% pme mesh/force 1.095 Step Time 12468000 24936.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57332e+03 2.43422e+04 1.79454e+04 1.89393e+02 3.37706e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59236e+04 -2.30069e+03 -2.59304e+05 6.61324e+02 -1.44592e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52876e+04 -8.93046e+04 3.87263e+05 2.95931e+02 -2.34521e+02 Constr. rmsd 2.85406e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12468999 vol min/aver 0.329! load imb.: force 9.3% pme mesh/force 1.096 Step Time 12469000 24938.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55923e+03 2.38772e+04 1.78262e+04 1.72344e+02 3.46486e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60465e+04 -2.17961e+03 -2.58803e+05 5.97706e+02 -1.44439e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58966e+04 -8.85419e+04 3.87208e+05 2.99191e+02 5.00719e+02 Constr. rmsd 3.22232e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12469999 vol min/aver 0.328! load imb.: force 10.8% pme mesh/force 1.068 Step Time 12470000 24940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48800e+03 2.43729e+04 1.78628e+04 1.52284e+02 3.47976e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59159e+04 -1.78915e+03 -2.59249e+05 6.45126e+02 -1.44121e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57188e+04 -8.84023e+04 3.87387e+05 2.98239e+02 4.26898e+02 Constr. rmsd 2.98251e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12470999 vol min/aver 0.321! load imb.: force 10.2% pme mesh/force 1.049 Step Time 12471000 24942.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32577e+03 2.38757e+04 1.78039e+04 1.65072e+02 3.38526e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64109e+04 -2.31747e+03 -2.59156e+05 6.45035e+02 -1.44862e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51733e+04 -8.96885e+04 3.87402e+05 2.95319e+02 3.04039e+02 Constr. rmsd 3.06773e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12471999 vol min/aver 0.324! load imb.: force 10.4% pme mesh/force 1.120 Step Time 12472000 24944.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39826e+03 2.44070e+04 1.77709e+04 1.80068e+02 3.44352e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62102e+04 -2.37592e+03 -2.59190e+05 6.76570e+02 -1.44480e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51776e+04 -8.93022e+04 3.87440e+05 2.95342e+02 5.20844e+02 Constr. rmsd 3.04117e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12472999 vol min/aver 0.326! load imb.: force 10.4% pme mesh/force 1.098 Step Time 12473000 24946.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42137e+03 2.40130e+04 1.79029e+04 1.87917e+02 3.42039e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60453e+04 -2.42704e+03 -2.58766e+05 6.32708e+02 -1.44570e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50957e+04 -8.94742e+04 3.87416e+05 2.94904e+02 -2.09675e+02 Constr. rmsd 2.91683e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12473999 vol min/aver 0.321! load imb.: force 13.9% pme mesh/force 1.084 Step Time 12474000 24948.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25483e+03 2.41686e+04 1.79234e+04 1.81817e+02 3.45050e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63116e+04 -2.30377e+03 -2.59127e+05 5.93878e+02 -1.44547e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57505e+04 -8.87961e+04 3.87348e+05 2.98408e+02 -1.52588e+02 Constr. rmsd 3.00015e-06 DD step 12474999 vol min/aver 0.303 load imb.: force 11.5% pme mesh/force 1.082 Step Time 12475000 24950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42212e+03 2.45525e+04 1.79454e+04 1.54221e+02 3.41448e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57556e+04 -2.54899e+03 -2.58113e+05 6.05035e+02 -1.43813e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57744e+04 -8.80383e+04 3.87420e+05 2.98537e+02 1.20694e+02 Constr. rmsd 3.06937e-06 DD step 12475999 vol min/aver 0.294 load imb.: force 10.2% pme mesh/force 1.071 Step Time 12476000 24952.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.75433e+03 2.44706e+04 1.78526e+04 1.86978e+02 3.45145e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59762e+04 -2.95544e+03 -2.57450e+05 6.11791e+02 -1.43101e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55618e+04 -8.75396e+04 3.87488e+05 2.97398e+02 2.36392e+02 Constr. rmsd 3.08986e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12476999 vol min/aver 0.300! load imb.: force 9.0% pme mesh/force 1.139 Step Time 12477000 24954.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30393e+03 2.41024e+04 1.78294e+04 1.57781e+02 3.39376e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60012e+04 -2.21261e+03 -2.58717e+05 5.98486e+02 -1.44542e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57318e+04 -8.88107e+04 3.87556e+05 2.98309e+02 2.00101e+01 Constr. rmsd 2.87893e-06 DD step 12477999 vol min/aver 0.284 load imb.: force 8.4% pme mesh/force 1.102 Step Time 12478000 24956.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36257e+03 2.44154e+04 1.78953e+04 1.94490e+02 3.44592e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57411e+04 -2.15431e+03 -2.58260e+05 6.23364e+02 -1.43736e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49075e+04 -8.88284e+04 3.87595e+05 2.93896e+02 -5.29511e+00 Constr. rmsd 2.98745e-06 DD step 12478999 vol min/aver 0.260 load imb.: force 10.4% pme mesh/force 1.059 Step Time 12479000 24958.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50965e+03 2.44077e+04 1.80189e+04 1.89079e+02 3.47084e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60214e+04 -1.91174e+03 -2.59343e+05 5.95799e+02 -1.44042e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58509e+04 -8.81907e+04 3.87621e+05 2.98946e+02 6.27977e+02 Constr. rmsd 3.08846e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12479999 vol min/aver 0.259! load imb.: force 9.2% pme mesh/force 1.079 Step Time 12480000 24960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50645e+03 2.41200e+04 1.78092e+04 2.16608e+02 3.42660e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60549e+04 -2.69022e+03 -2.59041e+05 5.86720e+02 -1.45011e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44841e+04 -9.05267e+04 3.87602e+05 2.91630e+02 -4.70006e+02 Constr. rmsd 2.97431e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12480999 vol min/aver 0.265! load imb.: force 12.0% pme mesh/force 1.032 Step Time 12481000 24962.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54609e+03 2.41132e+04 1.77549e+04 2.01231e+02 3.43048e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60143e+04 -2.27839e+03 -2.59226e+05 6.19086e+02 -1.44825e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49527e+04 -8.98723e+04 3.87708e+05 2.94138e+02 -4.61209e+02 Constr. rmsd 2.98100e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12481999 vol min/aver 0.291! load imb.: force 10.1% pme mesh/force 1.086 Step Time 12482000 24964.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44084e+03 2.43014e+04 1.77109e+04 2.01850e+02 3.46061e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60087e+04 -2.18984e+03 -2.58847e+05 6.40665e+02 -1.44271e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55234e+04 -8.87481e+04 3.87660e+05 2.97193e+02 2.29378e+01 Constr. rmsd 3.08436e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12482999 vol min/aver 0.264! load imb.: force 12.5% pme mesh/force 1.062 Step Time 12483000 24966.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50910e+03 2.42876e+04 1.77221e+04 2.12399e+02 3.43878e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58803e+04 -2.00036e+03 -2.59395e+05 6.15536e+02 -1.44729e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63264e+04 -8.84030e+04 3.87793e+05 3.01491e+02 3.09232e+02 Constr. rmsd 3.18654e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12483999 vol min/aver 0.265! load imb.: force 9.8% pme mesh/force 1.140 Step Time 12484000 24968.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54183e+03 2.40902e+04 1.77921e+04 2.16292e+02 3.40708e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59461e+04 -2.97886e+03 -2.58355e+05 6.52012e+02 -1.44688e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55866e+04 -8.91013e+04 3.87876e+05 2.97531e+02 -1.29038e+02 Constr. rmsd 3.00941e-06 DD step 12484999 vol min/aver 0.262 load imb.: force 19.9% pme mesh/force 1.059 Step Time 12485000 24970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55016e+03 2.44921e+04 1.79035e+04 1.92238e+02 3.35687e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54761e+04 -1.74016e+03 -2.59269e+05 6.31464e+02 -1.44406e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50310e+04 -8.93754e+04 3.87844e+05 2.94558e+02 -1.85122e+02 Constr. rmsd 2.98542e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12485999 vol min/aver 0.282! load imb.: force 16.2% pme mesh/force 1.100 Step Time 12486000 24972.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35928e+03 2.50331e+04 1.77809e+04 1.87563e+02 3.35519e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57686e+04 -1.72043e+03 -2.59002e+05 6.25746e+02 -1.43612e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55881e+04 -8.80238e+04 3.87865e+05 2.97539e+02 4.00794e+02 Constr. rmsd 2.91449e-06 DD step 12486999 vol min/aver 0.301 load imb.: force 12.0% pme mesh/force 1.092 Step Time 12487000 24974.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52342e+03 2.45465e+04 1.77900e+04 1.63506e+02 3.36247e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56663e+04 -2.69326e+03 -2.57500e+05 6.43634e+02 -1.43498e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59709e+04 -8.75270e+04 3.87831e+05 2.99588e+02 -3.73257e+02 Constr. rmsd 3.02421e-06 DD step 12487999 vol min/aver 0.329 load imb.: force 11.6% pme mesh/force 1.110 Step Time 12488000 24976.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48767e+03 2.47769e+04 1.77857e+04 2.02408e+02 3.48875e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57635e+04 -1.72254e+03 -2.59180e+05 6.14657e+02 -1.43783e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61936e+04 -8.75899e+04 3.87962e+05 3.00780e+02 2.23148e+02 Constr. rmsd 3.04207e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12488999 vol min/aver 0.332! load imb.: force 12.8% pme mesh/force 1.111 Step Time 12489000 24978.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32032e+03 2.46402e+04 1.78258e+04 2.09995e+02 3.41716e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59225e+04 -1.91934e+03 -2.58834e+05 6.07671e+02 -1.43810e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59016e+04 -8.79080e+04 3.87870e+05 2.99218e+02 8.47631e+01 Constr. rmsd 3.09739e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12489999 vol min/aver 0.330! load imb.: force 10.8% pme mesh/force 1.043 Step Time 12490000 24980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38933e+03 2.43025e+04 1.80005e+04 1.68127e+02 3.42194e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58924e+04 -2.51528e+03 -2.58395e+05 6.31394e+02 -1.44104e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53351e+04 -8.87689e+04 3.88018e+05 2.96185e+02 1.17646e+02 Constr. rmsd 2.98373e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12490999 vol min/aver 0.337! load imb.: force 8.6% pme mesh/force 1.130 Step Time 12491000 24982.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65251e+03 2.45445e+04 1.78412e+04 2.12461e+02 3.41744e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59034e+04 -1.62812e+03 -2.59184e+05 6.11742e+02 -1.43629e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56748e+04 -8.79543e+04 3.88105e+05 2.98004e+02 5.60970e+02 Constr. rmsd 2.97735e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12491999 vol min/aver 0.339! load imb.: force 12.5% pme mesh/force 1.109 Step Time 12492000 24984.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57427e+03 2.41575e+04 1.78813e+04 1.53582e+02 3.52532e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59492e+04 -2.45947e+03 -2.58862e+05 5.99183e+02 -1.44481e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58630e+04 -8.86178e+04 3.88080e+05 2.99011e+02 -3.88102e+02 Constr. rmsd 3.02506e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12492999 vol min/aver 0.325! load imb.: force 9.8% pme mesh/force 1.138 Step Time 12493000 24986.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35754e+03 2.43064e+04 1.79940e+04 1.81238e+02 3.51549e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58007e+04 -1.88688e+03 -2.59541e+05 6.10576e+02 -1.44662e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52700e+04 -8.93917e+04 3.88132e+05 2.95837e+02 4.21639e+02 Constr. rmsd 2.84148e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12493999 vol min/aver 0.327! load imb.: force 10.5% pme mesh/force 1.132 Step Time 12494000 24988.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55969e+03 2.40835e+04 1.78875e+04 1.82600e+02 3.50289e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59969e+04 -1.85737e+03 -2.59135e+05 6.09434e+02 -1.44170e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50901e+04 -8.90803e+04 3.88181e+05 2.94874e+02 1.36457e+01 Constr. rmsd 2.85720e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12494999 vol min/aver 0.304! load imb.: force 8.0% pme mesh/force 1.115 Step Time 12495000 24990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52188e+03 2.43541e+04 1.78560e+04 1.96001e+02 3.46908e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57856e+04 -2.51821e+03 -2.58249e+05 5.87359e+02 -1.43997e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57515e+04 -8.82453e+04 3.88142e+05 2.98414e+02 -1.46347e+02 Constr. rmsd 3.01273e-06 DD step 12495999 vol min/aver 0.321 load imb.: force 10.8% pme mesh/force 1.121 Step Time 12496000 24992.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37343e+03 2.39166e+04 1.78494e+04 1.69844e+02 3.34620e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58655e+04 -1.84046e+03 -2.58727e+05 5.77930e+02 -1.44468e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53315e+04 -8.91367e+04 3.88019e+05 2.96166e+02 -1.72370e+02 Constr. rmsd 2.98299e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12496999 vol min/aver 0.307! load imb.: force 11.8% pme mesh/force 1.115 Step Time 12497000 24994.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23370e+03 2.45459e+04 1.80128e+04 1.85266e+02 3.41092e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57957e+04 -2.53563e+03 -2.57854e+05 6.23396e+02 -1.43582e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48570e+04 -8.87246e+04 3.88103e+05 2.93626e+02 7.90641e+01 Constr. rmsd 3.02016e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12497999 vol min/aver 0.318! load imb.: force 9.4% pme mesh/force 1.096 Step Time 12498000 24996.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39911e+03 2.44204e+04 1.80378e+04 1.65926e+02 3.46749e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59251e+04 -2.58559e+03 -2.58075e+05 6.39267e+02 -1.43606e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47592e+04 -8.88468e+04 3.88157e+05 2.93103e+02 -1.06201e+02 Constr. rmsd 2.88795e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12498999 vol min/aver 0.324! load imb.: force 9.9% pme mesh/force 1.108 Step Time 12499000 24998.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32650e+03 2.42956e+04 1.78671e+04 1.68611e+02 3.45471e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59182e+04 -2.14510e+03 -2.58037e+05 6.11006e+02 -1.43541e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59448e+04 -8.75960e+04 3.88181e+05 2.99449e+02 -9.82596e+01 Constr. rmsd 3.03501e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12499999 vol min/aver 0.319! load imb.: force 11.6% pme mesh/force 1.124 Step Time 12500000 25000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65759e+03 2.45008e+04 1.79550e+04 1.67151e+02 3.43973e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58913e+04 -1.92546e+03 -2.58773e+05 5.88472e+02 -1.43498e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58448e+04 -8.76536e+04 3.88364e+05 2.98914e+02 1.29795e+02 Constr. rmsd 2.96845e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12500999 vol min/aver 0.319! load imb.: force 9.5% pme mesh/force 1.127 Step Time 12501000 25002.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49996e+03 2.44015e+04 1.79759e+04 1.40343e+02 3.51561e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60677e+04 -3.29214e+03 -2.58052e+05 6.09652e+02 -1.44133e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51047e+04 -8.90284e+04 3.88404e+05 2.94952e+02 -3.39089e+02 Constr. rmsd 2.98654e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12501999 vol min/aver 0.311! load imb.: force 11.6% pme mesh/force 1.090 Step Time 12502000 25004.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49869e+03 2.45275e+04 1.79180e+04 2.09383e+02 3.47796e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61045e+04 -2.67606e+03 -2.57945e+05 6.33643e+02 -1.43251e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53351e+04 -8.79162e+04 3.88362e+05 2.96185e+02 -3.73240e+02 Constr. rmsd 3.00814e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12502999 vol min/aver 0.303! load imb.: force 10.5% pme mesh/force 1.140 Step Time 12503000 25006.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47279e+03 2.44638e+04 1.79132e+04 2.02701e+02 3.49170e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58677e+04 -2.37258e+03 -2.58841e+05 5.89916e+02 -1.44212e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59016e+04 -8.83105e+04 3.88548e+05 2.99217e+02 8.05698e+01 Constr. rmsd 3.10561e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12503999 vol min/aver 0.289! load imb.: force 11.7% pme mesh/force 1.071 Step Time 12504000 25008.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44228e+03 2.40056e+04 1.78933e+04 1.68619e+02 3.47063e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59905e+04 -2.72134e+03 -2.58136e+05 6.16076e+02 -1.44271e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59525e+04 -8.83184e+04 3.88532e+05 2.99490e+02 -3.74645e+02 Constr. rmsd 2.98434e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12504999 vol min/aver 0.303! load imb.: force 10.4% pme mesh/force 1.091 Step Time 12505000 25010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47805e+03 2.42697e+04 1.79270e+04 2.05910e+02 3.44022e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59651e+04 -1.90982e+03 -2.59010e+05 6.22184e+02 -1.44011e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55777e+04 -8.84338e+04 3.88522e+05 2.97484e+02 2.99202e+02 Constr. rmsd 3.03227e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12505999 vol min/aver 0.311! load imb.: force 10.5% pme mesh/force 1.110 Step Time 12506000 25012.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48130e+03 2.44570e+04 1.78480e+04 1.96791e+02 3.38552e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58811e+04 -2.29212e+03 -2.58647e+05 6.15516e+02 -1.44074e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53373e+04 -8.87363e+04 3.88555e+05 2.96197e+02 -1.28112e+02 Constr. rmsd 2.95638e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12506999 vol min/aver 0.314! load imb.: force 10.4% pme mesh/force 1.119 Step Time 12507000 25014.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72094e+03 2.40878e+04 1.77331e+04 2.03335e+02 3.47425e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61085e+04 -2.83491e+03 -2.57994e+05 6.12856e+02 -1.43888e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63005e+04 -8.75872e+04 3.88573e+05 3.01352e+02 -8.14109e+02 Constr. rmsd 2.97939e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12507999 vol min/aver 0.315! load imb.: force 10.6% pme mesh/force 1.082 Step Time 12508000 25016.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44157e+03 2.45654e+04 1.80354e+04 1.92751e+02 3.47670e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60182e+04 -2.05007e+03 -2.58813e+05 6.11409e+02 -1.43522e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59734e+04 -8.75485e+04 3.88485e+05 2.99602e+02 -3.72214e+02 Constr. rmsd 2.96183e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12508999 vol min/aver 0.317! load imb.: force 9.3% pme mesh/force 1.104 Step Time 12509000 25018.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47163e+03 2.43193e+04 1.79380e+04 1.87118e+02 3.47369e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60895e+04 -2.40902e+03 -2.58661e+05 6.19799e+02 -1.43971e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62472e+04 -8.77239e+04 3.88570e+05 3.01067e+02 -1.68938e+01 Constr. rmsd 2.96908e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12509999 vol min/aver 0.315! load imb.: force 10.7% pme mesh/force 1.120 Step Time 12510000 25020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56426e+03 2.46201e+04 1.78796e+04 1.75959e+02 3.36754e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58709e+04 -2.70890e+03 -2.57901e+05 6.24356e+02 -1.43507e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60570e+04 -8.74503e+04 3.88678e+05 3.00049e+02 -1.69612e+02 Constr. rmsd 2.99661e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12510999 vol min/aver 0.284! load imb.: force 10.6% pme mesh/force 1.115 Step Time 12511000 25022.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39662e+03 2.41912e+04 1.80267e+04 1.73075e+02 3.55504e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61830e+04 -2.47343e+03 -2.58376e+05 6.26039e+02 -1.43698e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53432e+04 -8.83546e+04 3.88866e+05 2.96228e+02 5.72065e+02 Constr. rmsd 3.01813e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12511999 vol min/aver 0.297! load imb.: force 11.6% pme mesh/force 1.065 Step Time 12512000 25024.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55184e+03 2.44691e+04 1.78886e+04 2.17723e+02 3.46504e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60006e+04 -2.69060e+03 -2.58084e+05 6.29197e+02 -1.43553e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56439e+04 -8.79088e+04 3.88728e+05 2.97838e+02 1.57000e+02 Constr. rmsd 2.84710e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12512999 vol min/aver 0.289! load imb.: force 8.1% pme mesh/force 1.132 Step Time 12513000 25026.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50342e+03 2.46258e+04 1.78221e+04 1.69753e+02 3.37728e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57759e+04 -2.53757e+03 -2.58401e+05 5.82528e+02 -1.44081e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60540e+04 -8.80274e+04 3.88626e+05 3.00033e+02 -4.71600e+02 Constr. rmsd 3.02894e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12513999 vol min/aver 0.294! load imb.: force 10.3% pme mesh/force 1.063 Step Time 12514000 25028.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40982e+03 2.46268e+04 1.79322e+04 1.86196e+02 3.34348e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58664e+04 -2.29510e+03 -2.58721e+05 6.13080e+02 -1.44038e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55705e+04 -8.84675e+04 3.88899e+05 2.97445e+02 -5.23942e+02 Constr. rmsd 2.96199e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12514999 vol min/aver 0.283! load imb.: force 9.6% pme mesh/force 1.108 Step Time 12515000 25030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50656e+03 2.40380e+04 1.79347e+04 1.86669e+02 3.28826e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57980e+04 -2.65853e+03 -2.58101e+05 6.52919e+02 -1.44355e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53796e+04 -8.89752e+04 3.88872e+05 2.96423e+02 -9.56261e+02 Constr. rmsd 2.94176e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12515999 vol min/aver 0.263! load imb.: force 9.2% pme mesh/force 1.091 Step Time 12516000 25032.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59196e+03 2.42598e+04 1.79222e+04 2.04001e+02 3.49623e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58757e+04 -2.17517e+03 -2.59290e+05 5.85727e+02 -1.44530e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52322e+04 -8.92973e+04 3.89126e+05 2.95634e+02 3.21939e+02 Constr. rmsd 2.95765e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12516999 vol min/aver 0.284! load imb.: force 8.2% pme mesh/force 1.132 Step Time 12517000 25034.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64501e+03 2.41865e+04 1.79703e+04 1.74425e+02 3.47114e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58915e+04 -2.24786e+03 -2.58519e+05 5.93432e+02 -1.43835e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50865e+04 -8.87485e+04 3.89219e+05 2.94855e+02 3.19771e+02 Constr. rmsd 3.03562e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12517999 vol min/aver 0.298! load imb.: force 12.0% pme mesh/force 1.135 Step Time 12518000 25036.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48677e+03 2.49199e+04 1.79259e+04 1.88418e+02 3.47247e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59092e+04 -2.87795e+03 -2.58280e+05 6.08791e+02 -1.43647e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55620e+04 -8.80849e+04 3.89207e+05 2.97400e+02 1.14627e+02 Constr. rmsd 3.01165e-06 DD step 12518999 vol min/aver 0.274 load imb.: force 12.4% pme mesh/force 1.137 Step Time 12519000 25038.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52616e+03 2.44165e+04 1.79631e+04 1.68519e+02 3.40022e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59920e+04 -2.54090e+03 -2.58688e+05 6.28329e+02 -1.44134e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52845e+04 -8.88495e+04 3.89213e+05 2.95915e+02 -2.06603e+02 Constr. rmsd 3.10188e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12519999 vol min/aver 0.248! load imb.: force 10.5% pme mesh/force 1.149 Step Time 12520000 25040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50516e+03 2.45126e+04 1.79940e+04 1.94368e+02 3.53461e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60276e+04 -2.34316e+03 -2.58540e+05 5.84173e+02 -1.43531e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50866e+04 -8.84442e+04 3.89321e+05 2.94855e+02 1.27647e+02 Constr. rmsd 2.94471e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12520999 vol min/aver 0.259! load imb.: force 10.5% pme mesh/force 1.180 Step Time 12521000 25042.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51207e+03 2.42941e+04 1.79885e+04 1.99714e+02 3.47651e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60112e+04 -2.52277e+03 -2.58902e+05 6.22595e+02 -1.44320e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50034e+04 -8.93163e+04 3.89332e+05 2.94410e+02 -2.18963e+02 Constr. rmsd 3.12493e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12521999 vol min/aver 0.264! load imb.: force 12.5% pme mesh/force 1.162 Step Time 12522000 25044.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49930e+03 2.41490e+04 1.78982e+04 1.95014e+02 3.35809e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60597e+04 -2.10932e+03 -2.59934e+05 6.18757e+02 -1.45266e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57510e+04 -8.95145e+04 3.89263e+05 2.98412e+02 -2.52746e+01 Constr. rmsd 3.06653e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12522999 vol min/aver 0.289! load imb.: force 10.3% pme mesh/force 1.132 Step Time 12523000 25046.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41611e+03 2.43350e+04 1.79978e+04 1.46998e+02 3.45217e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59218e+04 -2.18297e+03 -2.59193e+05 6.26518e+02 -1.44479e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43183e+04 -9.01609e+04 3.89299e+05 2.90743e+02 2.35089e+02 Constr. rmsd 3.00375e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12523999 vol min/aver 0.289! load imb.: force 9.5% pme mesh/force 1.130 Step Time 12524000 25048.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35901e+03 2.44309e+04 1.80437e+04 1.76170e+02 3.46769e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59430e+04 -2.58194e+03 -2.58822e+05 6.14697e+02 -1.44369e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50300e+04 -8.93386e+04 3.89331e+05 2.94552e+02 -4.26121e+02 Constr. rmsd 2.98017e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12524999 vol min/aver 0.296! load imb.: force 11.4% pme mesh/force 1.161 Step Time 12525000 25050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51209e+03 2.47485e+04 1.80260e+04 1.98618e+02 3.44138e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60098e+04 -2.46553e+03 -2.58565e+05 6.13070e+02 -1.43481e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52000e+04 -8.82805e+04 3.89390e+05 2.95462e+02 -2.57091e+02 Constr. rmsd 2.94164e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12525999 vol min/aver 0.294! load imb.: force 12.8% pme mesh/force 1.115 Step Time 12526000 25052.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70552e+03 2.43562e+04 1.79966e+04 1.64542e+02 3.33297e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60985e+04 -1.94682e+03 -2.59821e+05 5.89617e+02 -1.44523e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46533e+04 -8.98701e+04 3.89539e+05 2.92536e+02 -2.59342e+01 Constr. rmsd 2.86638e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12526999 vol min/aver 0.325! load imb.: force 8.0% pme mesh/force 1.130 Step Time 12527000 25054.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31239e+03 2.43626e+04 1.79561e+04 1.75769e+02 3.50976e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59156e+04 -2.19603e+03 -2.59220e+05 6.05023e+02 -1.44578e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46735e+04 -8.99049e+04 3.89429e+05 2.92644e+02 2.81754e+02 Constr. rmsd 3.07736e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12527999 vol min/aver 0.309! load imb.: force 8.5% pme mesh/force 1.132 Step Time 12528000 25056.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42662e+03 2.45766e+04 1.79636e+04 2.06363e+02 3.39651e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57451e+04 -3.03240e+03 -2.58137e+05 6.11485e+02 -1.44243e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48003e+04 -8.94427e+04 3.89515e+05 2.93323e+02 7.03174e+01 Constr. rmsd 3.06338e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12528999 vol min/aver 0.331! load imb.: force 8.5% pme mesh/force 1.093 Step Time 12529000 25058.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39663e+03 2.41172e+04 1.77844e+04 2.05979e+02 3.48146e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58721e+04 -2.26452e+03 -2.58966e+05 6.24436e+02 -1.44749e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50941e+04 -8.96546e+04 3.89493e+05 2.94896e+02 1.40587e+02 Constr. rmsd 3.01482e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12529999 vol min/aver 0.319! load imb.: force 10.8% pme mesh/force 1.085 Step Time 12530000 25060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43131e+03 2.42696e+04 1.79863e+04 1.80493e+02 3.35929e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57549e+04 -2.06157e+03 -2.58940e+05 6.34565e+02 -1.44385e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59392e+04 -8.84459e+04 3.89476e+05 2.99419e+02 2.54538e+02 Constr. rmsd 3.11662e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12530999 vol min/aver 0.326! load imb.: force 10.4% pme mesh/force 1.177 Step Time 12531000 25062.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51372e+03 2.41351e+04 1.79558e+04 1.86596e+02 3.42305e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59581e+04 -2.15157e+03 -2.58462e+05 5.70130e+02 -1.43871e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53996e+04 -8.84718e+04 3.89544e+05 2.96531e+02 -1.65466e+02 Constr. rmsd 3.03407e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12531999 vol min/aver 0.295! load imb.: force 11.9% pme mesh/force 1.085 Step Time 12532000 25064.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52054e+03 2.45641e+04 1.78698e+04 2.14572e+02 3.47194e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57582e+04 -2.31317e+03 -2.58859e+05 6.13640e+02 -1.44159e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57090e+04 -8.84502e+04 3.89665e+05 2.98186e+02 1.42016e+02 Constr. rmsd 3.01037e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12532999 vol min/aver 0.307! load imb.: force 9.7% pme mesh/force 1.091 Step Time 12533000 25066.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55407e+03 2.46174e+04 1.80112e+04 1.91545e+02 3.29658e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55134e+04 -2.59185e+03 -2.57929e+05 6.32125e+02 -1.43705e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54006e+04 -8.83041e+04 3.89609e+05 2.96536e+02 -4.21549e+02 Constr. rmsd 3.01790e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12533999 vol min/aver 0.305! load imb.: force 9.7% pme mesh/force 1.109 Step Time 12534000 25068.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68198e+03 2.38880e+04 1.80930e+04 1.75098e+02 3.31865e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54633e+04 -2.40630e+03 -2.58320e+05 6.48201e+02 -1.44458e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55955e+04 -8.88626e+04 3.89582e+05 2.97579e+02 -3.71601e+02 Constr. rmsd 2.99843e-06 DD step 12534999 vol min/aver 0.290 load imb.: force 8.7% pme mesh/force 1.132 Step Time 12535000 25070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48975e+03 2.42103e+04 1.79256e+04 1.69797e+02 3.53519e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60771e+04 -2.93337e+03 -2.58638e+05 5.99612e+02 -1.44564e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53090e+04 -8.92547e+04 3.89793e+05 2.96046e+02 2.21205e+02 Constr. rmsd 2.93979e-06 DD step 12535999 vol min/aver 0.291 load imb.: force 10.4% pme mesh/force 1.146 Step Time 12536000 25072.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57594e+03 2.44875e+04 1.79521e+04 2.08505e+02 3.38036e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59516e+04 -2.44311e+03 -2.58460e+05 6.78198e+02 -1.43669e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52300e+04 -8.84389e+04 3.89881e+05 2.95622e+02 -2.01751e+02 Constr. rmsd 2.91372e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12536999 vol min/aver 0.298! load imb.: force 7.5% pme mesh/force 1.139 Step Time 12537000 25074.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68396e+03 2.43820e+04 1.80301e+04 1.83858e+02 3.41987e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58569e+04 -1.45035e+03 -2.59548e+05 6.06137e+02 -1.43835e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58579e+04 -8.79773e+04 3.89776e+05 2.98983e+02 1.39384e+01 Constr. rmsd 2.93960e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12537999 vol min/aver 0.308! load imb.: force 9.1% pme mesh/force 1.140 Step Time 12538000 25076.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55948e+03 2.40907e+04 1.80291e+04 2.07006e+02 3.36401e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59689e+04 -2.04459e+03 -2.59356e+05 6.16095e+02 -1.44565e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56624e+04 -8.89028e+04 3.89836e+05 2.97937e+02 -5.32979e+01 Constr. rmsd 3.03752e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12538999 vol min/aver 0.302! load imb.: force 9.7% pme mesh/force 1.121 Step Time 12539000 25078.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46721e+03 2.41972e+04 1.79028e+04 1.95880e+02 3.37258e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58365e+04 -1.92399e+03 -2.59561e+05 5.74301e+02 -1.44938e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54439e+04 -8.94943e+04 3.89900e+05 2.96768e+02 -1.19970e+02 Constr. rmsd 3.17553e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12539999 vol min/aver 0.300! load imb.: force 7.9% pme mesh/force 1.123 Step Time 12540000 25080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53850e+03 2.42722e+04 1.79404e+04 1.74014e+02 3.44895e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58345e+04 -2.23214e+03 -2.58947e+05 6.20101e+02 -1.44350e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53563e+04 -8.89938e+04 3.89899e+05 2.96299e+02 -9.82804e+01 Constr. rmsd 2.97599e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12540999 vol min/aver 0.284! load imb.: force 7.6% pme mesh/force 1.152 Step Time 12541000 25082.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53757e+03 2.44567e+04 1.80578e+04 1.86026e+02 3.35993e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59216e+04 -2.14243e+03 -2.59159e+05 6.37698e+02 -1.44144e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53237e+04 -8.88202e+04 3.89961e+05 2.96124e+02 -3.09090e+02 Constr. rmsd 2.96614e-06 Writing checkpoint, step 12541400 at Thu Mar 9 15:20:43 2023 DD load balancing is limited by minimum cell size in dimension Y DD step 12541999 vol min/aver 0.290! load imb.: force 8.9% pme mesh/force 1.093 Step Time 12542000 25084.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44790e+03 2.45883e+04 1.81110e+04 2.19189e+02 3.48185e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57565e+04 -2.80071e+03 -2.57859e+05 6.18957e+02 -1.43436e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49861e+04 -8.84502e+04 3.90040e+05 2.94317e+02 1.13406e+02 Constr. rmsd 2.89837e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12542999 vol min/aver 0.298! load imb.: force 9.7% pme mesh/force 1.066 Step Time 12543000 25086.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35836e+03 2.45588e+04 1.80822e+04 1.81285e+02 3.51555e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57511e+04 -2.36851e+03 -2.58198e+05 6.15647e+02 -1.43503e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56133e+04 -8.78900e+04 3.90067e+05 2.97675e+02 4.93166e+02 Constr. rmsd 3.03881e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12543999 vol min/aver 0.309! load imb.: force 8.3% pme mesh/force 1.093 Step Time 12544000 25088.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69017e+03 2.47203e+04 1.78991e+04 2.28066e+02 3.40737e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58016e+04 -2.46313e+03 -2.57747e+05 6.26849e+02 -1.42837e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57458e+04 -8.70909e+04 3.90077e+05 2.98383e+02 -6.37650e+02 Constr. rmsd 2.98186e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12544999 vol min/aver 0.322! load imb.: force 8.8% pme mesh/force 1.091 Step Time 12545000 25090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40076e+03 2.46780e+04 1.80463e+04 1.55542e+02 3.41394e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58554e+04 -2.54475e+03 -2.57931e+05 6.26039e+02 -1.43300e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54776e+04 -8.78225e+04 3.90200e+05 2.96948e+02 5.48046e+02 Constr. rmsd 2.90205e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12545999 vol min/aver 0.310! load imb.: force 12.2% pme mesh/force 1.100 Step Time 12546000 25092.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60911e+03 2.45511e+04 1.80132e+04 1.88112e+02 3.40183e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58450e+04 -1.96562e+03 -2.58413e+05 6.28653e+02 -1.43142e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58289e+04 -8.73131e+04 3.90199e+05 2.98828e+02 3.98709e+02 Constr. rmsd 3.01251e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12546999 vol min/aver 0.298! load imb.: force 10.1% pme mesh/force 1.070 Step Time 12547000 25094.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39842e+03 2.43425e+04 1.79392e+04 1.87360e+02 3.32109e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56045e+04 -2.02198e+03 -2.58986e+05 5.92315e+02 -1.44622e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58397e+04 -8.87828e+04 3.90135e+05 2.98886e+02 -1.29787e+02 Constr. rmsd 3.03716e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12547999 vol min/aver 0.314! load imb.: force 10.4% pme mesh/force 1.066 Step Time 12548000 25096.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58734e+03 2.42329e+04 1.79787e+04 2.49342e+02 3.41161e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59055e+04 -1.97423e+03 -2.59009e+05 6.18221e+02 -1.43999e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48703e+04 -8.91290e+04 3.90127e+05 2.93698e+02 -2.64063e+02 Constr. rmsd 2.91968e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12548999 vol min/aver 0.322! load imb.: force 9.3% pme mesh/force 1.102 Step Time 12549000 25098.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49314e+03 2.42979e+04 1.78570e+04 1.78997e+02 3.36359e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57316e+04 -2.29807e+03 -2.58565e+05 6.52524e+02 -1.44288e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56150e+04 -8.86731e+04 3.90070e+05 2.97684e+02 -6.57862e+01 Constr. rmsd 2.92706e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12549999 vol min/aver 0.309! load imb.: force 10.3% pme mesh/force 1.127 Step Time 12550000 25100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51402e+03 2.44151e+04 1.79951e+04 2.07040e+02 3.55645e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57713e+04 -2.17271e+03 -2.58194e+05 6.08904e+02 -1.43299e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49802e+04 -8.83185e+04 3.90163e+05 2.94286e+02 -2.24707e+02 Constr. rmsd 2.99099e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12550999 vol min/aver 0.301! load imb.: force 10.0% pme mesh/force 1.108 Step Time 12551000 25102.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46948e+03 2.43723e+04 1.79090e+04 1.75730e+02 3.32490e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56621e+04 -2.00416e+03 -2.59095e+05 6.44622e+02 -1.44541e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53076e+04 -8.92338e+04 3.90233e+05 2.96038e+02 1.37505e+02 Constr. rmsd 2.86005e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12551999 vol min/aver 0.302! load imb.: force 12.9% pme mesh/force 1.087 Step Time 12552000 25104.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52131e+03 2.42228e+04 1.79045e+04 2.09620e+02 3.45591e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59833e+04 -2.45031e+03 -2.58423e+05 5.96304e+02 -1.43980e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51518e+04 -8.88278e+04 3.90371e+05 2.95204e+02 1.37963e+01 Constr. rmsd 3.04596e-06 DD step 12552999 vol min/aver 0.297 load imb.: force 9.9% pme mesh/force 1.063 Step Time 12553000 25106.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55477e+03 2.45212e+04 1.77780e+04 1.77498e+02 3.26961e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57179e+04 -1.76779e+03 -2.59200e+05 5.98178e+02 -1.44350e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49144e+04 -8.94358e+04 3.90400e+05 2.93934e+02 -2.36976e+02 Constr. rmsd 2.95457e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12553999 vol min/aver 0.301! load imb.: force 8.6% pme mesh/force 1.089 Step Time 12554000 25108.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60326e+03 2.43970e+04 1.79539e+04 1.78243e+02 3.47109e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59274e+04 -2.78066e+03 -2.57400e+05 6.22250e+02 -1.43028e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52738e+04 -8.77539e+04 3.90390e+05 2.95857e+02 -1.74230e+02 Constr. rmsd 2.97388e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12554999 vol min/aver 0.305! load imb.: force 10.5% pme mesh/force 1.151 Step Time 12555000 25110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50727e+03 2.44570e+04 1.78616e+04 1.78806e+02 3.41087e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60268e+04 -1.65190e+03 -2.58972e+05 6.49120e+02 -1.43532e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49197e+04 -8.86125e+04 3.90292e+05 2.93962e+02 -1.19678e+02 Constr. rmsd 2.89407e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 12555999 vol min/aver 0.293! load imb.: force 9.7% pme mesh/force 1.148 Step Time 12556000 25112.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34387e+03 2.44490e+04 1.80953e+04 1.56177e+02 3.45265e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56704e+04 -1.98268e+03 -2.58490e+05 5.98653e+02 -1.43707e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59605e+04 -8.77464e+04 3.90355e+05 2.99533e+02 3.36979e+02 Constr. rmsd 3.04105e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12556999 vol min/aver 0.298! load imb.: force 9.2% pme mesh/force 1.106 Step Time 12557000 25114.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41121e+03 2.46278e+04 1.82092e+04 1.97204e+02 3.43607e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57776e+04 -2.03331e+03 -2.58291e+05 5.64563e+02 -1.43101e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55168e+04 -8.75843e+04 3.90533e+05 2.97158e+02 4.47934e+02 Constr. rmsd 2.88111e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12557999 vol min/aver 0.301! load imb.: force 11.7% pme mesh/force 1.091 Step Time 12558000 25116.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33842e+03 2.43288e+04 1.80136e+04 1.76675e+02 3.46310e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57199e+04 -2.15505e+03 -2.58864e+05 6.04352e+02 -1.44375e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52274e+04 -8.91472e+04 3.90516e+05 2.95609e+02 -8.83683e+01 Constr. rmsd 3.03330e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12558999 vol min/aver 0.300! load imb.: force 13.1% pme mesh/force 1.100 Step Time 12559000 25118.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46891e+03 2.42160e+04 1.79129e+04 1.53990e+02 3.43646e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59265e+04 -2.23620e+03 -2.58960e+05 6.24516e+02 -1.44457e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46875e+04 -8.97694e+04 3.90666e+05 2.92719e+02 3.82863e+01 Constr. rmsd 3.05622e-06 DD step 12559999 vol min/aver 0.299 load imb.: force 8.7% pme mesh/force 1.100 Step Time 12560000 25120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44932e+03 2.43519e+04 1.79965e+04 1.76869e+02 3.38486e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58074e+04 -2.14767e+03 -2.58504e+05 6.42491e+02 -1.43842e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54923e+04 -8.83500e+04 3.90689e+05 2.97027e+02 3.55801e+02 Constr. rmsd 3.04942e-06 DD step 12560999 vol min/aver 0.282 load imb.: force 10.6% pme mesh/force 1.095 Step Time 12561000 25122.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34944e+03 2.41109e+04 1.80093e+04 1.79455e+02 3.40427e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57324e+04 -2.35853e+03 -2.59171e+05 6.28059e+02 -1.45116e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59499e+04 -8.91661e+04 3.90830e+05 2.99476e+02 7.38006e+00 Constr. rmsd 3.12554e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12561999 vol min/aver 0.276! load imb.: force 12.8% pme mesh/force 1.114 Step Time 12562000 25124.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50609e+03 2.43907e+04 1.80421e+04 1.64897e+02 3.40518e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59063e+04 -2.40107e+03 -2.58801e+05 5.89385e+02 -1.44197e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51248e+04 -8.90722e+04 3.90773e+05 2.95059e+02 -2.43136e+01 Constr. rmsd 3.03836e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12562999 vol min/aver 0.293! load imb.: force 9.0% pme mesh/force 1.115 Step Time 12563000 25126.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62570e+03 2.46939e+04 1.80852e+04 1.50789e+02 3.36099e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58147e+04 -2.84309e+03 -2.57865e+05 6.48166e+02 -1.43329e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50648e+04 -8.82640e+04 3.90692e+05 2.94739e+02 -3.35474e+02 Constr. rmsd 2.93408e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12563999 vol min/aver 0.292! load imb.: force 12.6% pme mesh/force 1.135 Step Time 12564000 25128.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42934e+03 2.44979e+04 1.80766e+04 1.82024e+02 3.46542e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60879e+04 -2.36233e+03 -2.58358e+05 6.25982e+02 -1.43355e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55581e+04 -8.77973e+04 3.90644e+05 2.97379e+02 -1.89896e+02 Constr. rmsd 3.01802e-06 DD step 12564999 vol min/aver 0.292 load imb.: force 9.2% pme mesh/force 1.117 Step Time 12565000 25130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63249e+03 2.43907e+04 1.81206e+04 2.00903e+02 3.40326e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59864e+04 -2.75076e+03 -2.57847e+05 6.12358e+02 -1.43251e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60105e+04 -8.72403e+04 3.90646e+05 2.99800e+02 -4.22135e+02 Constr. rmsd 3.00465e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12565999 vol min/aver 0.265! load imb.: force 8.7% pme mesh/force 1.172 Step Time 12566000 25132.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64139e+03 2.46044e+04 1.81329e+04 1.45032e+02 3.48043e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58762e+04 -2.15059e+03 -2.58071e+05 5.90390e+02 -1.42751e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58325e+04 -8.69185e+04 3.90857e+05 2.98848e+02 -1.21357e+02 Constr. rmsd 2.92095e-06 DD step 12566999 vol min/aver 0.265 load imb.: force 8.0% pme mesh/force 1.143 Step Time 12567000 25134.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64236e+03 2.42614e+04 1.81147e+04 1.83862e+02 3.45502e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57456e+04 -1.76115e+03 -2.58923e+05 6.54682e+02 -1.43627e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56974e+04 -8.79294e+04 3.90899e+05 2.98124e+02 -1.13429e+02 Constr. rmsd 3.02329e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12567999 vol min/aver 0.259! load imb.: force 11.8% pme mesh/force 1.116 Step Time 12568000 25136.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43485e+03 2.47700e+04 1.80453e+04 2.13550e+02 3.36285e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59423e+04 -2.68076e+03 -2.58357e+05 6.67048e+02 -1.43602e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52924e+04 -8.83095e+04 3.90943e+05 2.95957e+02 2.45963e+02 Constr. rmsd 2.96154e-06 DD step 12568999 vol min/aver 0.302 load imb.: force 13.5% pme mesh/force 1.126 Step Time 12569000 25138.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45058e+03 2.46698e+04 1.80715e+04 1.86734e+02 3.36212e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58215e+04 -2.85899e+03 -2.57584e+05 6.55947e+02 -1.43225e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55864e+04 -8.76382e+04 3.90996e+05 2.97530e+02 -1.49273e+02 Constr. rmsd 2.91423e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12569999 vol min/aver 0.301! load imb.: force 11.7% pme mesh/force 1.106 Step Time 12570000 25140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59786e+03 2.44026e+04 1.80183e+04 1.98663e+02 3.36143e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60639e+04 -2.40041e+03 -2.58478e+05 6.42469e+02 -1.43593e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55152e+04 -8.80778e+04 3.90944e+05 2.97149e+02 2.75207e+02 Constr. rmsd 2.95010e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12570999 vol min/aver 0.298! load imb.: force 9.4% pme mesh/force 1.071 Step Time 12571000 25142.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50928e+03 2.45444e+04 1.82254e+04 1.92348e+02 3.41202e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56920e+04 -2.36541e+03 -2.57523e+05 6.33142e+02 -1.42680e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56673e+04 -8.70124e+04 3.90962e+05 2.97963e+02 -2.39929e+02 Constr. rmsd 2.97871e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12571999 vol min/aver 0.288! load imb.: force 12.5% pme mesh/force 1.088 Step Time 12572000 25144.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57625e+03 2.44406e+04 1.80160e+04 2.07976e+02 3.49282e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57841e+04 -2.41402e+03 -2.58067e+05 6.70370e+02 -1.43293e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55480e+04 -8.77450e+04 3.90894e+05 2.97325e+02 7.23343e+01 Constr. rmsd 2.99935e-06 DD step 12572999 vol min/aver 0.297 load imb.: force 8.8% pme mesh/force 1.079 Step Time 12573000 25146.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52333e+03 2.42358e+04 1.79202e+04 1.91719e+02 3.43127e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58445e+04 -2.25259e+03 -2.58678e+05 6.04665e+02 -1.44179e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51827e+04 -8.89962e+04 3.91013e+05 2.95370e+02 1.42722e+02 Constr. rmsd 3.02681e-06 DD step 12573999 vol min/aver 0.290 load imb.: force 10.2% pme mesh/force 1.084 Step Time 12574000 25148.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38422e+03 2.45627e+04 1.79521e+04 1.88566e+02 3.53054e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59578e+04 -2.54564e+03 -2.58163e+05 6.24704e+02 -1.43508e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42005e+04 -8.93074e+04 3.91207e+05 2.90112e+02 9.92936e+01 Constr. rmsd 2.95428e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12574999 vol min/aver 0.267! load imb.: force 9.9% pme mesh/force 1.044 Step Time 12575000 25150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54503e+03 2.41861e+04 1.81024e+04 1.98099e+02 3.43770e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57681e+04 -2.52526e+03 -2.58741e+05 6.60235e+02 -1.44369e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62122e+04 -8.81564e+04 3.91237e+05 3.00880e+02 -1.31241e+01 Constr. rmsd 3.16130e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12575999 vol min/aver 0.281! load imb.: force 11.5% pme mesh/force 1.071 Step Time 12576000 25152.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43866e+03 2.41775e+04 1.80756e+04 1.70469e+02 3.37345e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57028e+04 -2.17402e+03 -2.57771e+05 5.96482e+02 -1.43410e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53017e+04 -8.81085e+04 3.91272e+05 2.96007e+02 1.53987e+02 Constr. rmsd 3.12392e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12576999 vol min/aver 0.289! load imb.: force 11.4% pme mesh/force 1.099 Step Time 12577000 25154.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60334e+03 2.40308e+04 1.79865e+04 1.93938e+02 3.42859e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58891e+04 -2.55796e+03 -2.58577e+05 6.08357e+02 -1.44394e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63058e+04 -8.80885e+04 3.91285e+05 3.01381e+02 -3.66493e+01 Constr. rmsd 3.14839e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12577999 vol min/aver 0.258! load imb.: force 13.5% pme mesh/force 1.024 Step Time 12578000 25156.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60286e+03 2.44649e+04 1.79739e+04 2.31571e+02 3.40636e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56593e+04 -2.46817e+03 -2.57808e+05 6.54102e+02 -1.43284e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50646e+04 -8.82190e+04 3.91315e+05 2.94737e+02 4.00014e+00 Constr. rmsd 3.02747e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12578999 vol min/aver 0.279! load imb.: force 10.2% pme mesh/force 1.125 Step Time 12579000 25158.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58462e+03 2.46468e+04 1.79705e+04 2.20975e+02 3.53927e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54143e+04 -2.36794e+03 -2.57889e+05 6.25294e+02 -1.43255e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59899e+04 -8.72652e+04 3.91373e+05 2.99690e+02 1.77652e+02 Constr. rmsd 2.99504e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 12579999 vol min/aver 0.286! load imb.: force 10.5% pme mesh/force 1.113 Step Time 12580000 25160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60474e+03 2.40662e+04 1.79961e+04 2.14661e+02 3.46640e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57522e+04 -2.66314e+03 -2.57675e+05 6.52553e+02 -1.43585e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.67066e+04 -8.68787e+04 3.91458e+05 3.03526e+02 1.85147e+02 Constr. rmsd 3.08823e-06 DD step 12580999 vol min/aver 0.287 load imb.: force 8.0% pme mesh/force 1.102 Step Time 12581000 25162.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53628e+03 2.46483e+04 1.79654e+04 1.72788e+02 3.35161e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56817e+04 -2.49779e+03 -2.58042e+05 6.44341e+02 -1.43539e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51327e+04 -8.84065e+04 3.91454e+05 2.95102e+02 -3.33413e+02 Constr. rmsd 3.08068e-06 DD step 12581999 vol min/aver 0.276 load imb.: force 12.4% pme mesh/force 1.085 Step Time 12582000 25164.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63192e+03 2.39371e+04 1.78755e+04 1.65980e+02 3.39075e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56129e+04 -2.26931e+03 -2.58548e+05 6.48161e+02 -1.44555e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48286e+04 -8.97268e+04 3.91532e+05 2.93474e+02 5.32033e+01 Constr. rmsd 3.07009e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12582999 vol min/aver 0.289! load imb.: force 16.4% pme mesh/force 1.030 Step Time 12583000 25166.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51294e+03 2.48643e+04 1.80764e+04 2.01916e+02 3.30631e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55689e+04 -2.48555e+03 -2.57429e+05 6.36118e+02 -1.42748e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55330e+04 -8.72145e+04 3.91612e+05 2.97244e+02 -4.00511e+02 Constr. rmsd 3.04670e-06 DD step 12583999 vol min/aver 0.282 load imb.: force 10.6% pme mesh/force 1.087 Step Time 12584000 25168.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45922e+03 2.45150e+04 1.80436e+04 1.82256e+02 3.42847e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58238e+04 -2.95723e+03 -2.57759e+05 6.22337e+02 -1.43642e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46870e+04 -8.89550e+04 3.91578e+05 2.92716e+02 -1.54321e+02 Constr. rmsd 2.82306e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12584999 vol min/aver 0.286! load imb.: force 11.0% pme mesh/force 1.074 Step Time 12585000 25170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72816e+03 2.45081e+04 1.78859e+04 2.09596e+02 3.36884e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58122e+04 -2.27422e+03 -2.58947e+05 6.28260e+02 -1.44080e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50930e+04 -8.89867e+04 3.91770e+05 2.94890e+02 -2.29753e+02 Constr. rmsd 2.84198e-06 DD step 12585999 vol min/aver 0.303 load imb.: force 10.8% pme mesh/force 1.080 Step Time 12586000 25172.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52618e+03 2.43544e+04 1.80488e+04 1.76718e+02 3.43082e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58664e+04 -2.90840e+03 -2.58476e+05 5.64302e+02 -1.44417e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56656e+04 -8.87515e+04 3.91814e+05 2.97954e+02 -2.50489e+02 Constr. rmsd 2.96308e-06 DD step 12586999 vol min/aver 0.303 load imb.: force 11.4% pme mesh/force 1.120 Step Time 12587000 25174.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54169e+03 2.45695e+04 1.78950e+04 2.01216e+02 3.37520e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60119e+04 -3.20165e+03 -2.58634e+05 6.20542e+02 -1.44620e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54748e+04 -8.91453e+04 3.91894e+05 2.96933e+02 -2.28000e+02 Constr. rmsd 3.07540e-06 DD step 12587999 vol min/aver 0.318 load imb.: force 10.9% pme mesh/force 1.107 Step Time 12588000 25176.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46987e+03 2.42034e+04 1.77878e+04 1.95481e+02 3.32298e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60205e+04 -2.50853e+03 -2.59918e+05 5.93986e+02 -1.45833e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50167e+04 -9.08159e+04 3.91811e+05 2.94481e+02 1.00517e+01 Constr. rmsd 2.95445e-06 DD step 12588999 vol min/aver 0.315 load imb.: force 12.8% pme mesh/force 1.149 Step Time 12589000 25178.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42392e+03 2.39950e+04 1.78554e+04 1.61210e+02 3.52503e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62227e+04 -2.11528e+03 -2.59555e+05 6.31812e+02 -1.44855e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50479e+04 -8.98076e+04 3.91953e+05 2.94648e+02 5.10662e+02 Constr. rmsd 3.02620e-06 DD step 12589999 vol min/aver 0.295 load imb.: force 9.9% pme mesh/force 1.139 Step Time 12590000 25180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41367e+03 2.43925e+04 1.79384e+04 1.61761e+02 3.46658e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60463e+04 -2.67536e+03 -2.58848e+05 6.02524e+02 -1.44501e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51367e+04 -8.93647e+04 3.91964e+05 2.95123e+02 -1.63848e+02 Constr. rmsd 2.95325e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12590999 vol min/aver 0.299! load imb.: force 12.8% pme mesh/force 1.093 Step Time 12591000 25182.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60566e+03 2.44175e+04 1.79036e+04 1.74025e+02 3.41854e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60744e+04 -2.18275e+03 -2.59321e+05 6.17319e+02 -1.44293e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56653e+04 -8.86274e+04 3.91900e+05 2.97953e+02 -3.96716e+02 Constr. rmsd 2.92226e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12591999 vol min/aver 0.294! load imb.: force 8.2% pme mesh/force 1.107 Step Time 12592000 25184.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62037e+03 2.40645e+04 1.79350e+04 2.07782e+02 3.38555e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60312e+04 -3.02605e+03 -2.58316e+05 5.86545e+02 -1.44512e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53668e+04 -8.91447e+04 3.91898e+05 2.96355e+02 -4.47777e+02 Constr. rmsd 2.85496e-06 DD step 12592999 vol min/aver 0.295 load imb.: force 10.5% pme mesh/force 1.097 Step Time 12593000 25186.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50326e+03 2.46019e+04 1.80380e+04 1.81640e+02 3.41684e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59846e+04 -2.70455e+03 -2.58710e+05 6.00073e+02 -1.44088e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44221e+04 -8.96661e+04 3.91992e+05 2.91298e+02 -1.54388e+02 Constr. rmsd 2.98051e-06 DD step 12593999 vol min/aver 0.316 load imb.: force 11.8% pme mesh/force 1.111 Step Time 12594000 25188.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57501e+03 2.41596e+04 1.79091e+04 1.72086e+02 3.40050e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62674e+04 -2.78619e+03 -2.59312e+05 5.86699e+02 -1.45028e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58792e+04 -8.91486e+04 3.92099e+05 2.99098e+02 -3.61785e+02 Constr. rmsd 3.11238e-06 DD step 12594999 vol min/aver 0.323 load imb.: force 11.4% pme mesh/force 1.150 Step Time 12595000 25190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.73452e+03 2.45757e+04 1.80288e+04 1.34061e+02 3.47736e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61616e+04 -2.03764e+03 -2.59173e+05 5.91764e+02 -1.43507e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55419e+04 -8.79653e+04 3.92204e+05 2.97292e+02 1.85351e+02 Constr. rmsd 3.04911e-06 DD step 12595999 vol min/aver 0.322 load imb.: force 9.3% pme mesh/force 1.077 Step Time 12596000 25192.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44179e+03 2.44728e+04 1.77574e+04 2.07841e+02 3.44104e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60379e+04 -1.96316e+03 -2.59732e+05 5.81640e+02 -1.44754e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51032e+04 -8.96513e+04 3.92217e+05 2.94944e+02 4.97608e+02 Constr. rmsd 3.08313e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12596999 vol min/aver 0.331! load imb.: force 8.3% pme mesh/force 1.059 Step Time 12597000 25194.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40959e+03 2.43599e+04 1.80247e+04 1.78654e+02 3.50223e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61323e+04 -2.41457e+03 -2.59759e+05 5.69994e+02 -1.44996e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55263e+04 -8.94695e+04 3.92202e+05 2.97209e+02 -1.01165e+02 Constr. rmsd 3.13398e-06 DD step 12597999 vol min/aver 0.326 load imb.: force 9.7% pme mesh/force 1.081 Step Time 12598000 25196.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44406e+03 2.43984e+04 1.78256e+04 1.74991e+02 3.25538e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60684e+04 -2.70450e+03 -2.58367e+05 6.04821e+02 -1.44300e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58732e+04 -8.84264e+04 3.92152e+05 2.99066e+02 8.81711e+01 Constr. rmsd 3.08079e-06 DD step 12598999 vol min/aver 0.325 load imb.: force 11.1% pme mesh/force 1.084 Step Time 12599000 25198.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54138e+03 2.50916e+04 1.77610e+04 1.77651e+02 3.40882e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61266e+04 -2.68177e+03 -2.58183e+05 6.14308e+02 -1.43143e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55922e+04 -8.75513e+04 3.92294e+05 2.97561e+02 -1.02073e+02 Constr. rmsd 2.99038e-06 DD step 12599999 vol min/aver 0.340 load imb.: force 9.0% pme mesh/force 1.088 Step Time 12600000 25200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64289e+03 2.43771e+04 1.79556e+04 1.76352e+02 3.28253e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57876e+04 -3.11124e+03 -2.57199e+05 6.29479e+02 -1.43458e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51741e+04 -8.82841e+04 3.92338e+05 2.95323e+02 -4.26124e+02 Constr. rmsd 2.91333e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12600999 vol min/aver 0.306! load imb.: force 9.4% pme mesh/force 1.110 Step Time 12601000 25202.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51399e+03 2.46758e+04 1.79146e+04 1.69765e+02 3.36328e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57992e+04 -2.20619e+03 -2.58772e+05 6.29168e+02 -1.43912e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55565e+04 -8.83554e+04 3.92332e+05 2.97371e+02 -3.04912e+02 Constr. rmsd 2.99431e-06 DD step 12601999 vol min/aver 0.309 load imb.: force 9.8% pme mesh/force 1.104 Step Time 12602000 25204.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52765e+03 2.44392e+04 1.78495e+04 1.96603e+02 3.54288e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60305e+04 -2.35600e+03 -2.59509e+05 5.99870e+02 -1.44679e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56346e+04 -8.90439e+04 3.92510e+05 2.97789e+02 3.31458e+02 Constr. rmsd 2.90683e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12602999 vol min/aver 0.311! load imb.: force 10.3% pme mesh/force 1.110 Step Time 12603000 25206.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46597e+03 2.44547e+04 1.78850e+04 1.98276e+02 3.36052e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58105e+04 -1.57963e+03 -2.60299e+05 5.94786e+02 -1.45109e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48529e+04 -9.02561e+04 3.92608e+05 2.93604e+02 1.48613e+02 Constr. rmsd 2.86205e-06 DD step 12603999 vol min/aver 0.328 load imb.: force 10.4% pme mesh/force 1.103 Step Time 12604000 25208.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49387e+03 2.46210e+04 1.80540e+04 1.88860e+02 3.47614e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59627e+04 -2.32228e+03 -2.59498e+05 6.40244e+02 -1.44384e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56114e+04 -8.87723e+04 3.92716e+05 2.97664e+02 2.41450e+02 Constr. rmsd 3.05890e-06 DD step 12604999 vol min/aver 0.317 load imb.: force 9.6% pme mesh/force 1.165 Step Time 12605000 25210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38259e+03 2.40030e+04 1.77806e+04 1.68823e+02 3.47952e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58956e+04 -2.09584e+03 -2.59801e+05 6.06682e+02 -1.45580e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57632e+04 -8.98171e+04 3.92695e+05 2.98477e+02 1.79320e+02 Constr. rmsd 2.99210e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12605999 vol min/aver 0.307! load imb.: force 12.6% pme mesh/force 1.102 Step Time 12606000 25212.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51080e+03 2.42164e+04 1.78983e+04 2.07507e+02 3.30513e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58337e+04 -2.95204e+03 -2.58473e+05 6.36994e+02 -1.44816e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52993e+04 -8.95167e+04 3.92579e+05 2.95994e+02 -3.78863e+02 Constr. rmsd 2.98402e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12606999 vol min/aver 0.289! load imb.: force 8.0% pme mesh/force 1.111 Step Time 12607000 25214.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54098e+03 2.45887e+04 1.80335e+04 2.04461e+02 3.26756e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55449e+04 -2.22160e+03 -2.58897e+05 6.37621e+02 -1.44301e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50984e+04 -8.92024e+04 3.92657e+05 2.94918e+02 -2.98079e+02 Constr. rmsd 2.95133e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12607999 vol min/aver 0.263! load imb.: force 8.4% pme mesh/force 1.151 Step Time 12608000 25216.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52991e+03 2.44282e+04 1.78810e+04 1.97628e+02 3.46322e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57782e+04 -2.38993e+03 -2.58623e+05 5.91030e+02 -1.44143e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46639e+04 -8.94796e+04 3.92642e+05 2.92592e+02 3.69548e+01 Constr. rmsd 2.89839e-06 DD step 12608999 vol min/aver 0.290 load imb.: force 7.9% pme mesh/force 1.151 Step Time 12609000 25218.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50707e+03 2.44068e+04 1.79626e+04 1.74335e+02 3.32861e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57243e+04 -2.02397e+03 -2.59202e+05 6.14162e+02 -1.44508e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46414e+04 -8.98670e+04 3.92685e+05 2.92472e+02 -4.01673e+02 Constr. rmsd 2.98043e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12609999 vol min/aver 0.294! load imb.: force 9.0% pme mesh/force 1.134 Step Time 12610000 25220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40067e+03 2.45931e+04 1.79077e+04 1.75296e+02 3.40427e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56883e+04 -2.07101e+03 -2.59215e+05 6.19470e+02 -1.44497e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47397e+04 -8.97576e+04 3.92605e+05 2.92998e+02 -8.20403e+01 Constr. rmsd 2.87510e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12610999 vol min/aver 0.291! load imb.: force 12.7% pme mesh/force 1.059 Step Time 12611000 25222.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42477e+03 2.44743e+04 1.78297e+04 1.64491e+02 3.34716e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56810e+04 -2.32564e+03 -2.58423e+05 5.70215e+02 -1.44257e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52639e+04 -8.89930e+04 3.92592e+05 2.95804e+02 -2.58671e+02 Constr. rmsd 3.07877e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12611999 vol min/aver 0.310! load imb.: force 8.8% pme mesh/force 1.139 Step Time 12612000 25224.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53685e+03 2.42706e+04 1.78772e+04 1.71532e+02 3.46308e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60424e+04 -2.58021e+03 -2.58623e+05 5.95376e+02 -1.44246e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46830e+04 -8.95631e+04 3.92675e+05 2.92695e+02 1.27787e+02 Constr. rmsd 2.90501e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12612999 vol min/aver 0.309! load imb.: force 11.8% pme mesh/force 1.134 Step Time 12613000 25226.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43153e+03 2.43840e+04 1.79212e+04 1.83974e+02 3.44071e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58892e+04 -2.10405e+03 -2.58914e+05 6.23673e+02 -1.44143e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50907e+04 -8.90527e+04 3.92778e+05 2.94877e+02 2.73070e+02 Constr. rmsd 2.89839e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12613999 vol min/aver 0.318! load imb.: force 12.6% pme mesh/force 1.110 Step Time 12614000 25228.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48223e+03 2.42814e+04 1.79773e+04 1.88649e+02 3.31688e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57512e+04 -1.71986e+03 -2.59092e+05 6.08474e+02 -1.44206e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51396e+04 -8.90663e+04 3.92854e+05 2.95139e+02 -3.62393e+02 Constr. rmsd 3.05018e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12614999 vol min/aver 0.326! load imb.: force 14.4% pme mesh/force 1.094 Step Time 12615000 25230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65040e+03 2.42361e+04 1.77685e+04 1.55622e+02 3.27682e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58867e+04 -2.29597e+03 -2.59363e+05 6.28499e+02 -1.45057e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48800e+04 -9.01765e+04 3.92859e+05 2.93749e+02 1.30902e+02 Constr. rmsd 2.98975e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12615999 vol min/aver 0.324! load imb.: force 13.0% pme mesh/force 1.148 Step Time 12616000 25232.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40938e+03 2.46917e+04 1.79168e+04 1.71706e+02 3.32256e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57528e+04 -2.39447e+03 -2.58833e+05 6.18656e+02 -1.44344e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50265e+04 -8.93174e+04 3.92870e+05 2.94533e+02 -2.14380e+02 Constr. rmsd 3.03014e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12616999 vol min/aver 0.322! load imb.: force 9.9% pme mesh/force 1.118 Step Time 12617000 25234.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62095e+03 2.40189e+04 1.78084e+04 1.87651e+02 3.27966e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59926e+04 -2.06886e+03 -2.59844e+05 6.19811e+02 -1.45385e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49123e+04 -9.04724e+04 3.92979e+05 2.93922e+02 1.11482e+02 Constr. rmsd 2.87528e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12617999 vol min/aver 0.337! load imb.: force 9.9% pme mesh/force 1.062 Step Time 12618000 25236.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42905e+03 2.44483e+04 1.78530e+04 1.65465e+02 3.46885e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60082e+04 -1.98589e+03 -2.59223e+05 6.02425e+02 -1.44234e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52060e+04 -8.90280e+04 3.92972e+05 2.95494e+02 1.06135e+02 Constr. rmsd 3.11464e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12618999 vol min/aver 0.346! load imb.: force 15.1% pme mesh/force 1.086 Step Time 12619000 25238.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65304e+03 2.46415e+04 1.78552e+04 1.91836e+02 3.38242e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60708e+04 -1.82037e+03 -2.59103e+05 6.14700e+02 -1.43514e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59463e+04 -8.75674e+04 3.93057e+05 2.99457e+02 7.11372e+01 Constr. rmsd 3.01367e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12619999 vol min/aver 0.334! load imb.: force 13.1% pme mesh/force 1.083 Step Time 12620000 25240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53017e+03 2.46094e+04 1.79641e+04 2.06516e+02 3.44188e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61310e+04 -1.51775e+03 -2.59626e+05 6.42569e+02 -1.43618e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62462e+04 -8.73723e+04 3.93166e+05 3.01062e+02 4.69084e+02 Constr. rmsd 3.10407e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12620999 vol min/aver 0.334! load imb.: force 16.2% pme mesh/force 1.058 Step Time 12621000 25242.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44613e+03 2.49223e+04 1.79745e+04 1.69935e+02 3.42241e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59001e+04 -2.45430e+03 -2.57912e+05 6.42051e+02 -1.42889e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56850e+04 -8.72036e+04 3.93065e+05 2.98058e+02 2.06897e+02 Constr. rmsd 3.20964e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12621999 vol min/aver 0.346! load imb.: force 12.0% pme mesh/force 1.093 Step Time 12622000 25244.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31397e+03 2.46181e+04 1.78888e+04 1.73930e+02 3.43596e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58325e+04 -1.52641e+03 -2.59234e+05 6.32628e+02 -1.43865e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54002e+04 -8.84646e+04 3.93197e+05 2.96534e+02 4.58333e+02 Constr. rmsd 3.12453e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12622999 vol min/aver 0.334! load imb.: force 10.6% pme mesh/force 1.065 Step Time 12623000 25246.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54168e+03 2.46076e+04 1.79731e+04 1.81324e+02 3.39247e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57784e+04 -1.59034e+03 -2.59309e+05 5.94382e+02 -1.43830e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51976e+04 -8.86327e+04 3.93211e+05 2.95449e+02 1.52729e+02 Constr. rmsd 2.97145e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12623999 vol min/aver 0.327! load imb.: force 16.8% pme mesh/force 1.075 Step Time 12624000 25248.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37329e+03 2.44251e+04 1.79834e+04 1.63529e+02 3.48536e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58244e+04 -2.19261e+03 -2.58633e+05 6.16063e+02 -1.43955e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47939e+04 -8.91606e+04 3.93180e+05 2.93288e+02 9.45882e+01 Constr. rmsd 2.96034e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12624999 vol min/aver 0.338! load imb.: force 10.9% pme mesh/force 1.124 Step Time 12625000 25250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41147e+03 2.40442e+04 1.78802e+04 1.55204e+02 3.45823e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58848e+04 -2.65227e+03 -2.58618e+05 6.40304e+02 -1.44796e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50760e+04 -8.97202e+04 3.93328e+05 2.94798e+02 -1.13326e+02 Constr. rmsd 2.93714e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12625999 vol min/aver 0.322! load imb.: force 13.4% pme mesh/force 1.082 Step Time 12626000 25252.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51243e+03 2.42346e+04 1.79198e+04 1.86881e+02 3.42585e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62193e+04 -2.42510e+03 -2.58405e+05 6.47809e+02 -1.43683e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49087e+04 -8.87744e+04 3.93424e+05 2.93903e+02 -1.87047e+02 Constr. rmsd 2.99982e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12626999 vol min/aver 0.337! load imb.: force 9.1% pme mesh/force 1.102 Step Time 12627000 25254.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60185e+03 2.44562e+04 1.79898e+04 1.57191e+02 3.39505e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57775e+04 -2.27400e+03 -2.58286e+05 6.83037e+02 -1.43500e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60049e+04 -8.74948e+04 3.93368e+05 2.99771e+02 1.74006e+02 Constr. rmsd 3.06119e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12627999 vol min/aver 0.337! load imb.: force 11.3% pme mesh/force 1.117 Step Time 12628000 25256.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51767e+03 2.43327e+04 1.80172e+04 1.65630e+02 3.40480e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58907e+04 -2.38220e+03 -2.58066e+05 6.26642e+02 -1.43493e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61103e+04 -8.73830e+04 3.93271e+05 3.00335e+02 -1.82644e+02 Constr. rmsd 3.10557e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12628999 vol min/aver 0.306! load imb.: force 11.0% pme mesh/force 1.129 Step Time 12629000 25258.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64375e+03 2.45080e+04 1.82511e+04 1.71412e+02 3.48176e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58624e+04 -1.71353e+03 -2.58161e+05 6.23071e+02 -1.42333e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59728e+04 -8.63604e+04 3.93156e+05 2.99599e+02 1.88582e+02 Constr. rmsd 2.91022e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12629999 vol min/aver 0.283! load imb.: force 11.6% pme mesh/force 1.112 Step Time 12630000 25260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49788e+03 2.47416e+04 1.82288e+04 2.44779e+02 3.37616e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57496e+04 -2.14385e+03 -2.58549e+05 6.32713e+02 -1.43221e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57014e+04 -8.75201e+04 3.93292e+05 2.98146e+02 -2.27659e+02 Constr. rmsd 3.03961e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12630999 vol min/aver 0.289! load imb.: force 14.6% pme mesh/force 1.030 Step Time 12631000 25262.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37664e+03 2.46018e+04 1.80360e+04 2.09393e+02 3.35004e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60002e+04 -2.38741e+03 -2.58426e+05 6.16197e+02 -1.43623e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59288e+04 -8.76944e+04 3.93474e+05 2.99363e+02 4.35523e+01 Constr. rmsd 3.03994e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12631999 vol min/aver 0.285! load imb.: force 10.9% pme mesh/force 1.122 Step Time 12632000 25264.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54443e+03 2.45215e+04 1.78512e+04 1.77304e+02 3.29927e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60207e+04 -2.52254e+03 -2.58463e+05 5.95156e+02 -1.43975e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57950e+04 -8.81804e+04 3.93453e+05 2.98647e+02 -1.68828e+02 Constr. rmsd 3.00074e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12632999 vol min/aver 0.280! load imb.: force 13.0% pme mesh/force 1.116 Step Time 12633000 25266.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66652e+03 2.42353e+04 1.78340e+04 1.95252e+02 3.41851e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61253e+04 -2.73664e+03 -2.58154e+05 6.28660e+02 -1.43787e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54282e+04 -8.83590e+04 3.93489e+05 2.96683e+02 -8.45662e+01 Constr. rmsd 3.05158e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12633999 vol min/aver 0.280! load imb.: force 10.4% pme mesh/force 1.132 Step Time 12634000 25268.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64783e+03 2.45137e+04 1.79988e+04 1.90096e+02 3.45045e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61573e+04 -2.90178e+03 -2.57522e+05 6.28650e+02 -1.42837e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60419e+04 -8.67949e+04 3.93545e+05 2.99968e+02 -1.17435e+02 Constr. rmsd 3.00416e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12634999 vol min/aver 0.301! load imb.: force 9.8% pme mesh/force 1.128 Step Time 12635000 25270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47809e+03 2.49173e+04 1.78252e+04 1.87606e+02 3.29376e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61452e+04 -2.60551e+03 -2.58240e+05 6.34681e+02 -1.43363e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.70443e+04 -8.63189e+04 3.93516e+05 3.05334e+02 -3.37625e+02 Constr. rmsd 3.12268e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12635999 vol min/aver 0.309! load imb.: force 9.2% pme mesh/force 1.132 Step Time 12636000 25272.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60179e+03 2.45479e+04 1.77321e+04 1.94499e+02 3.29427e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62303e+04 -2.71054e+03 -2.58448e+05 6.31366e+02 -1.43926e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56510e+04 -8.82754e+04 3.93684e+05 2.97876e+02 -8.80716e+01 Constr. rmsd 2.98780e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12636999 vol min/aver 0.299! load imb.: force 8.6% pme mesh/force 1.112 Step Time 12637000 25274.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39688e+03 2.48896e+04 1.79957e+04 1.91566e+02 3.36638e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58024e+04 -1.98796e+03 -2.58969e+05 6.36098e+02 -1.43678e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55751e+04 -8.81029e+04 3.93865e+05 2.97470e+02 -8.61451e+00 Constr. rmsd 3.00748e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12637999 vol min/aver 0.288! load imb.: force 11.0% pme mesh/force 1.123 Step Time 12638000 25276.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58696e+03 2.44749e+04 1.79895e+04 1.47000e+02 3.48867e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59589e+04 -3.21861e+03 -2.57855e+05 6.26672e+02 -1.43801e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54362e+04 -8.83651e+04 3.93875e+05 2.96726e+02 -1.07876e+02 Constr. rmsd 3.17453e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12638999 vol min/aver 0.300! load imb.: force 10.6% pme mesh/force 1.104 Step Time 12639000 25278.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52952e+03 2.44185e+04 1.78390e+04 1.98710e+02 3.38412e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60260e+04 -2.07280e+03 -2.59036e+05 6.47275e+02 -1.44066e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50514e+04 -8.90142e+04 3.94039e+05 2.94667e+02 3.69718e+02 Constr. rmsd 2.89614e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12639999 vol min/aver 0.304! load imb.: force 9.4% pme mesh/force 1.133 Step Time 12640000 25280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54661e+03 2.46345e+04 1.79042e+04 1.62962e+02 3.42034e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61120e+04 -2.52440e+03 -2.58802e+05 6.33206e+02 -1.43913e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60102e+04 -8.79025e+04 3.93957e+05 2.99799e+02 3.18117e+02 Constr. rmsd 3.09737e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12640999 vol min/aver 0.303! load imb.: force 14.8% pme mesh/force 1.077 Step Time 12641000 25282.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57883e+03 2.41479e+04 1.79623e+04 1.57397e+02 3.48205e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60394e+04 -2.58870e+03 -2.59284e+05 6.20273e+02 -1.44884e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57402e+04 -8.91442e+04 3.94030e+05 2.98354e+02 4.19837e+02 Constr. rmsd 2.91299e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12641999 vol min/aver 0.322! load imb.: force 9.7% pme mesh/force 1.144 Step Time 12642000 25284.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51556e+03 2.42230e+04 1.78758e+04 1.63078e+02 3.48247e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59896e+04 -3.20436e+03 -2.58486e+05 6.58720e+02 -1.44782e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48597e+04 -8.99226e+04 3.94127e+05 2.93641e+02 -2.24019e-01 Constr. rmsd 2.87208e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12642999 vol min/aver 0.329! load imb.: force 10.7% pme mesh/force 1.113 Step Time 12643000 25286.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68774e+03 2.42672e+04 1.79752e+04 2.20739e+02 3.33312e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58527e+04 -2.07594e+03 -2.59542e+05 6.24358e+02 -1.44657e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55235e+04 -8.91337e+04 3.94158e+05 2.97194e+02 -9.83505e+01 Constr. rmsd 3.11317e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12643999 vol min/aver 0.322! load imb.: force 11.5% pme mesh/force 1.194 Step Time 12644000 25288.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42192e+03 2.46131e+04 1.78893e+04 2.06233e+02 3.48767e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61014e+04 -2.65641e+03 -2.58854e+05 5.76942e+02 -1.44214e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46216e+04 -8.95926e+04 3.94319e+05 2.92366e+02 9.59444e+00 Constr. rmsd 3.08135e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12644999 vol min/aver 0.298! load imb.: force 13.7% pme mesh/force 1.094 Step Time 12645000 25290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37046e+03 2.43640e+04 1.77820e+04 1.67684e+02 3.39963e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60180e+04 -3.48933e+03 -2.58417e+05 5.79227e+02 -1.45225e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62811e+04 -8.89443e+04 3.94372e+05 3.01249e+02 -7.48269e+01 Constr. rmsd 2.99815e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12645999 vol min/aver 0.303! load imb.: force 9.5% pme mesh/force 1.149 Step Time 12646000 25292.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40418e+03 2.44775e+04 1.79670e+04 1.77642e+02 3.29378e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59833e+04 -2.51264e+03 -2.58774e+05 6.26184e+02 -1.44357e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58578e+04 -8.84989e+04 3.94384e+05 2.98983e+02 -1.59382e+02 Constr. rmsd 3.18647e-06 DD step 12646999 vol min/aver 0.310 load imb.: force 11.0% pme mesh/force 1.096 Step Time 12647000 25294.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51752e+03 2.46404e+04 1.78783e+04 1.95385e+02 3.49666e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61260e+04 -2.54425e+03 -2.58218e+05 6.25772e+02 -1.43282e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57455e+04 -8.75366e+04 3.94311e+05 2.98382e+02 7.02103e+01 Constr. rmsd 3.00704e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12647999 vol min/aver 0.318! load imb.: force 9.1% pme mesh/force 1.155 Step Time 12648000 25296.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54846e+03 2.45745e+04 1.79591e+04 2.22706e+02 3.38487e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61652e+04 -3.30353e+03 -2.57742e+05 6.37880e+02 -1.43552e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51849e+04 -8.83674e+04 3.94284e+05 2.95382e+02 -6.77887e+02 Constr. rmsd 3.00638e-06 DD step 12648999 vol min/aver 0.304 load imb.: force 12.7% pme mesh/force 1.109 Step Time 12649000 25298.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54597e+03 2.45544e+04 1.76980e+04 2.02634e+02 3.37102e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59573e+04 -1.84379e+03 -2.59473e+05 5.59682e+02 -1.44428e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53922e+04 -8.90358e+04 3.94557e+05 2.96491e+02 5.65487e+02 Constr. rmsd 3.06013e-06 DD step 12649999 vol min/aver 0.297 load imb.: force 10.9% pme mesh/force 1.135 Step Time 12650000 25300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34103e+03 2.47040e+04 1.77316e+04 2.01174e+02 3.50062e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60029e+04 -2.51505e+03 -2.58605e+05 6.11797e+02 -1.44026e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55170e+04 -8.85095e+04 3.94396e+05 2.97159e+02 7.21086e+02 Constr. rmsd 3.01326e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12650999 vol min/aver 0.313! load imb.: force 13.2% pme mesh/force 1.109 Step Time 12651000 25302.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40934e+03 2.43408e+04 1.78031e+04 2.29928e+02 3.54448e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61199e+04 -2.70366e+03 -2.58336e+05 6.44885e+02 -1.43947e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54145e+04 -8.85325e+04 3.94417e+05 2.96610e+02 4.48382e+02 Constr. rmsd 3.08098e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12651999 vol min/aver 0.316! load imb.: force 11.0% pme mesh/force 1.093 Step Time 12652000 25304.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47355e+03 2.45827e+04 1.79015e+04 1.87736e+02 3.49675e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59778e+04 -2.55392e+03 -2.58541e+05 6.20315e+02 -1.43855e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58490e+04 -8.80060e+04 3.94460e+05 2.98936e+02 3.23344e+02 Constr. rmsd 2.97502e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12652999 vol min/aver 0.317! load imb.: force 11.3% pme mesh/force 1.131 Step Time 12653000 25306.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55060e+03 2.46380e+04 1.80637e+04 1.63642e+02 3.31132e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57774e+04 -2.41783e+03 -2.58687e+05 6.22107e+02 -1.43978e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55643e+04 -8.84136e+04 3.94416e+05 2.97412e+02 -3.48214e+02 Constr. rmsd 3.10051e-06 DD step 12653999 vol min/aver 0.322 load imb.: force 11.5% pme mesh/force 1.119 Step Time 12654000 25308.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48041e+03 2.44602e+04 1.78134e+04 1.87797e+02 3.42199e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60418e+04 -2.37805e+03 -2.58562e+05 6.21108e+02 -1.43914e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52162e+04 -8.86973e+04 3.94373e+05 2.95549e+02 1.76345e+02 Constr. rmsd 2.98731e-06 DD step 12654999 vol min/aver 0.283 load imb.: force 11.2% pme mesh/force 1.092 Step Time 12655000 25310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38241e+03 2.43018e+04 1.78945e+04 2.17897e+02 3.34272e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58377e+04 -2.75261e+03 -2.58549e+05 6.06357e+02 -1.44718e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60900e+04 -8.86284e+04 3.94566e+05 3.00226e+02 -5.10576e+02 Constr. rmsd 2.99585e-06 DD step 12655999 vol min/aver 0.296 load imb.: force 12.2% pme mesh/force 1.125 Step Time 12656000 25312.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50668e+03 2.49033e+04 1.77491e+04 1.69537e+02 3.34101e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56204e+04 -1.61533e+03 -2.59467e+05 6.10908e+02 -1.44182e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57229e+04 -8.84589e+04 3.94654e+05 2.98261e+02 1.43000e+02 Constr. rmsd 2.98161e-06 DD step 12656999 vol min/aver 0.294 load imb.: force 12.0% pme mesh/force 1.108 Step Time 12657000 25314.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36844e+03 2.48140e+04 1.78025e+04 2.10223e+02 3.42073e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60392e+04 -3.01341e+03 -2.58274e+05 5.98962e+02 -1.44033e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54363e+04 -8.85970e+04 3.94515e+05 2.96727e+02 3.15414e+01 Constr. rmsd 3.03372e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12657999 vol min/aver 0.292! load imb.: force 11.9% pme mesh/force 1.109 Step Time 12658000 25316.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36093e+03 2.41414e+04 1.77701e+04 1.99158e+02 3.43946e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56229e+04 -1.55284e+03 -2.59735e+05 5.75414e+02 -1.45179e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53466e+04 -8.98319e+04 3.94507e+05 2.96247e+02 2.62013e+02 Constr. rmsd 3.02360e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12658999 vol min/aver 0.293! load imb.: force 8.7% pme mesh/force 1.099 Step Time 12659000 25318.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47989e+03 2.43387e+04 1.78919e+04 2.14223e+02 3.47346e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56616e+04 -2.63926e+03 -2.58509e+05 6.60806e+02 -1.44428e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52430e+04 -8.91848e+04 3.94550e+05 2.95692e+02 3.35386e+02 Constr. rmsd 3.04842e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12659999 vol min/aver 0.280! load imb.: force 9.5% pme mesh/force 1.106 Step Time 12660000 25320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47706e+03 2.43768e+04 1.78996e+04 1.74520e+02 3.44428e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56771e+04 -2.44411e+03 -2.58338e+05 6.29201e+02 -1.44103e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49508e+04 -8.91525e+04 3.94653e+05 2.94128e+02 2.96408e+02 Constr. rmsd 3.01592e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12660999 vol min/aver 0.288! load imb.: force 12.6% pme mesh/force 1.096 Step Time 12661000 25322.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57158e+03 2.44865e+04 1.78753e+04 1.83110e+02 3.38576e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58080e+04 -1.66153e+03 -2.58835e+05 6.02813e+02 -1.43584e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52281e+04 -8.83558e+04 3.94699e+05 2.95613e+02 2.13574e+02 Constr. rmsd 3.03573e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12661999 vol min/aver 0.263! load imb.: force 13.4% pme mesh/force 1.109 Step Time 12662000 25324.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61025e+03 2.43597e+04 1.78600e+04 2.02995e+02 3.34286e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60878e+04 -2.47182e+03 -2.58375e+05 6.31121e+02 -1.43752e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55511e+04 -8.82010e+04 3.94682e+05 2.97341e+02 -3.22207e+02 Constr. rmsd 3.11517e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12662999 vol min/aver 0.294! load imb.: force 8.6% pme mesh/force 1.108 Step Time 12663000 25326.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59669e+03 2.43746e+04 1.77745e+04 1.78136e+02 3.45400e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60136e+04 -2.62640e+03 -2.58657e+05 6.22356e+02 -1.44270e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50950e+04 -8.91746e+04 3.94806e+05 2.94900e+02 -3.46937e+02 Constr. rmsd 2.80827e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12663999 vol min/aver 0.290! load imb.: force 9.1% pme mesh/force 1.128 Step Time 12664000 25328.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48728e+03 2.44357e+04 1.78057e+04 2.07337e+02 3.45096e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59572e+04 -1.98086e+03 -2.59521e+05 6.40919e+02 -1.44517e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50763e+04 -8.94403e+04 3.94802e+05 2.94800e+02 3.71916e+02 Constr. rmsd 2.88311e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12664999 vol min/aver 0.311! load imb.: force 11.6% pme mesh/force 1.136 Step Time 12665000 25330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57258e+03 2.42428e+04 1.78309e+04 1.83218e+02 3.44878e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60911e+04 -2.12317e+03 -2.59780e+05 6.31434e+02 -1.44902e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46136e+04 -9.02888e+04 3.94836e+05 2.92323e+02 4.38176e+01 Constr. rmsd 2.89568e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12665999 vol min/aver 0.313! load imb.: force 9.7% pme mesh/force 1.117 Step Time 12666000 25332.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46315e+03 2.40737e+04 1.78200e+04 1.76715e+02 3.46842e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60115e+04 -2.11576e+03 -2.59406e+05 6.07813e+02 -1.44901e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56401e+04 -8.92607e+04 3.94911e+05 2.97818e+02 1.64128e+02 Constr. rmsd 3.01806e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12666999 vol min/aver 0.328! load imb.: force 10.8% pme mesh/force 1.154 Step Time 12667000 25334.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45896e+03 2.39982e+04 1.79320e+04 2.19536e+02 3.36429e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60431e+04 -2.19995e+03 -2.59524e+05 6.34670e+02 -1.45074e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49769e+04 -9.00967e+04 3.94910e+05 2.94268e+02 -7.23364e+02 Constr. rmsd 2.91500e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12667999 vol min/aver 0.337! load imb.: force 12.6% pme mesh/force 1.155 Step Time 12668000 25336.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54434e+03 2.43127e+04 1.78789e+04 2.30160e+02 3.46787e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60097e+04 -1.91064e+03 -2.59742e+05 6.25087e+02 -1.44584e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57090e+04 -8.88746e+04 3.95020e+05 2.98187e+02 -1.23513e+02 Constr. rmsd 2.90026e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12668999 vol min/aver 0.298! load imb.: force 11.5% pme mesh/force 1.117 Step Time 12669000 25338.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53006e+03 2.43961e+04 1.79652e+04 1.69812e+02 3.41675e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62949e+04 -1.97520e+03 -2.59622e+05 6.31940e+02 -1.44192e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60540e+04 -8.81383e+04 3.95116e+05 3.00033e+02 -1.70267e+02 Constr. rmsd 3.06201e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12669999 vol min/aver 0.317! load imb.: force 9.6% pme mesh/force 1.145 Step Time 12670000 25340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43218e+03 2.48038e+04 1.78152e+04 1.65021e+02 3.33999e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61967e+04 -2.18578e+03 -2.58992e+05 5.81931e+02 -1.43843e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60431e+04 -8.77998e+04 3.95077e+05 2.99975e+02 -2.89240e+02 Constr. rmsd 3.14267e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12670999 vol min/aver 0.307! load imb.: force 12.0% pme mesh/force 1.111 Step Time 12671000 25342.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53671e+03 2.44534e+04 1.77445e+04 2.02239e+02 3.33601e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64863e+04 -1.95184e+03 -2.59445e+05 6.37411e+02 -1.44000e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58519e+04 -8.81485e+04 3.95087e+05 2.98951e+02 -3.33385e+02 Constr. rmsd 2.87266e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12671999 vol min/aver 0.306! load imb.: force 9.7% pme mesh/force 1.111 Step Time 12672000 25344.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62835e+03 2.44362e+04 1.80602e+04 1.69090e+02 3.41335e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60232e+04 -2.61941e+03 -2.58053e+05 5.81392e+02 -1.43361e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60825e+04 -8.72786e+04 3.95125e+05 3.00186e+02 2.12422e+01 Constr. rmsd 2.95877e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12672999 vol min/aver 0.321! load imb.: force 12.0% pme mesh/force 1.067 Step Time 12673000 25346.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58576e+03 2.45839e+04 1.79620e+04 1.87844e+02 3.51354e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62938e+04 -2.15614e+03 -2.59136e+05 6.34802e+02 -1.43530e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56196e+04 -8.79108e+04 3.95259e+05 2.97708e+02 2.64813e+02 Constr. rmsd 3.06436e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12673999 vol min/aver 0.320! load imb.: force 8.8% pme mesh/force 1.086 Step Time 12674000 25348.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55168e+03 2.46009e+04 1.79643e+04 1.89466e+02 3.53431e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63828e+04 -2.40532e+03 -2.58768e+05 6.07395e+02 -1.43342e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63272e+04 -8.70153e+04 3.95239e+05 3.01495e+02 4.54701e+02 Constr. rmsd 2.95860e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12674999 vol min/aver 0.316! load imb.: force 8.5% pme mesh/force 1.105 Step Time 12675000 25350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68736e+03 2.45231e+04 1.80464e+04 1.68514e+02 3.34258e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60490e+04 -2.58097e+03 -2.57995e+05 6.33951e+02 -1.43125e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55045e+04 -8.76206e+04 3.95140e+05 2.97092e+02 -4.20549e+02 Constr. rmsd 2.91095e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12675999 vol min/aver 0.314! load imb.: force 9.8% pme mesh/force 1.104 Step Time 12676000 25352.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56038e+03 2.42355e+04 1.79351e+04 1.95630e+02 3.39372e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60083e+04 -1.82911e+03 -2.59485e+05 6.22091e+02 -1.44363e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53487e+04 -8.90145e+04 3.95083e+05 2.96258e+02 -2.16651e+01 Constr. rmsd 3.14764e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12676999 vol min/aver 0.314! load imb.: force 8.2% pme mesh/force 1.100 Step Time 12677000 25354.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58497e+03 2.42891e+04 1.79354e+04 1.94163e+02 3.39314e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60856e+04 -2.64183e+03 -2.58341e+05 5.84605e+02 -1.43916e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59084e+04 -8.80073e+04 3.95126e+05 2.99254e+02 -3.53410e+02 Constr. rmsd 3.13572e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12677999 vol min/aver 0.327! load imb.: force 12.6% pme mesh/force 1.078 Step Time 12678000 25356.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47573e+03 2.42150e+04 1.81478e+04 2.24621e+02 3.43971e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58221e+04 -2.07340e+03 -2.58978e+05 6.27638e+02 -1.44099e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54752e+04 -8.86238e+04 3.95204e+05 2.96935e+02 1.55368e+02 Constr. rmsd 3.00877e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12678999 vol min/aver 0.342! load imb.: force 9.7% pme mesh/force 1.091 Step Time 12679000 25358.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56161e+03 2.45304e+04 1.77869e+04 1.99369e+02 3.31517e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58353e+04 -2.41890e+03 -2.58976e+05 6.42511e+02 -1.44524e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55480e+04 -8.89759e+04 3.95281e+05 2.97325e+02 -4.03064e+02 Constr. rmsd 3.02873e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12679999 vol min/aver 0.326! load imb.: force 10.3% pme mesh/force 1.106 Step Time 12680000 25360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66382e+03 2.41617e+04 1.79693e+04 1.99520e+02 3.38814e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56578e+04 -2.64754e+03 -2.58476e+05 6.41791e+02 -1.44441e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49621e+04 -8.94794e+04 3.95241e+05 2.94189e+02 -4.31070e+02 Constr. rmsd 2.96936e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12680999 vol min/aver 0.342! load imb.: force 13.7% pme mesh/force 1.127 Step Time 12681000 25362.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69882e+03 2.41688e+04 1.79530e+04 1.92394e+02 3.58660e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62579e+04 -2.39426e+03 -2.59231e+05 6.52561e+02 -1.44115e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55399e+04 -8.85755e+04 3.95400e+05 2.97281e+02 4.92137e+01 Constr. rmsd 3.07023e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12681999 vol min/aver 0.340! load imb.: force 9.8% pme mesh/force 1.137 Step Time 12682000 25364.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52251e+03 2.42069e+04 1.81528e+04 1.86558e+02 3.33966e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58788e+04 -2.77531e+03 -2.58551e+05 6.17183e+02 -1.44422e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46602e+04 -8.97617e+04 3.95626e+05 2.92573e+02 2.36933e+02 Constr. rmsd 2.80039e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12682999 vol min/aver 0.330! load imb.: force 12.5% pme mesh/force 1.126 Step Time 12683000 25366.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56248e+03 2.42659e+04 1.79951e+04 1.69932e+02 3.41735e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60736e+04 -2.27682e+03 -2.58940e+05 6.52438e+02 -1.44080e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49026e+04 -8.91776e+04 3.95679e+05 2.93870e+02 1.78851e+02 Constr. rmsd 3.06400e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12683999 vol min/aver 0.320! load imb.: force 25.5% pme mesh/force 0.974 Step Time 12684000 25368.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45811e+03 2.41545e+04 1.77421e+04 1.52292e+02 3.32987e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59914e+04 -2.66768e+03 -2.59056e+05 6.18846e+02 -1.45276e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44528e+04 -9.08235e+04 3.95751e+05 2.91463e+02 -2.36518e+02 Constr. rmsd 2.88269e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12684999 vol min/aver 0.336! load imb.: force 12.3% pme mesh/force 1.146 Step Time 12685000 25370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53073e+03 2.39820e+04 1.79026e+04 2.02645e+02 3.38392e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59356e+04 -2.52629e+03 -2.59274e+05 5.74293e+02 -1.45288e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44713e+04 -9.08170e+04 3.95776e+05 2.91561e+02 4.34258e+01 Constr. rmsd 2.91624e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12685999 vol min/aver 0.326! load imb.: force 11.6% pme mesh/force 1.124 Step Time 12686000 25372.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52967e+03 2.45718e+04 1.79045e+04 1.74164e+02 3.39195e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58744e+04 -2.12891e+03 -2.59561e+05 5.91337e+02 -1.44652e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49348e+04 -8.97175e+04 3.95744e+05 2.94042e+02 -1.69052e+02 Constr. rmsd 2.94480e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12686999 vol min/aver 0.315! load imb.: force 10.6% pme mesh/force 1.132 Step Time 12687000 25374.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58382e+03 2.41674e+04 1.77706e+04 1.87069e+02 3.33201e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59865e+04 -2.22164e+03 -2.59428e+05 6.05824e+02 -1.45017e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52304e+04 -8.97865e+04 3.95659e+05 2.95625e+02 -8.88961e+01 Constr. rmsd 3.03790e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12687999 vol min/aver 0.322! load imb.: force 13.7% pme mesh/force 1.066 Step Time 12688000 25376.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48284e+03 2.38746e+04 1.80634e+04 1.44059e+02 3.48972e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61295e+04 -2.75195e+03 -2.59184e+05 6.34924e+02 -1.45116e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55212e+04 -8.95951e+04 3.95705e+05 2.97182e+02 -5.88040e+02 Constr. rmsd 2.91049e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12688999 vol min/aver 0.315! load imb.: force 11.3% pme mesh/force 1.067 Step Time 12689000 25378.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51929e+03 2.43168e+04 1.79100e+04 1.60547e+02 3.51046e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61661e+04 -2.22371e+03 -2.59021e+05 5.97654e+02 -1.44064e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58202e+04 -8.82441e+04 3.95832e+05 2.98782e+02 -1.04441e+02 Constr. rmsd 3.12810e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12689999 vol min/aver 0.320! load imb.: force 10.2% pme mesh/force 1.125 Step Time 12690000 25380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43887e+03 2.42731e+04 1.80122e+04 1.79243e+02 3.40533e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61188e+04 -2.01801e+03 -2.59082e+05 6.55707e+02 -1.44017e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55434e+04 -8.84738e+04 3.95830e+05 2.97300e+02 3.44587e+02 Constr. rmsd 3.09252e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12690999 vol min/aver 0.315! load imb.: force 11.9% pme mesh/force 1.091 Step Time 12691000 25382.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41186e+03 2.41646e+04 1.79135e+04 1.97558e+02 3.43748e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60832e+04 -2.11307e+03 -2.59202e+05 5.99777e+02 -1.44507e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55125e+04 -8.89948e+04 3.95772e+05 2.97135e+02 1.35160e+02 Constr. rmsd 3.12815e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12691999 vol min/aver 0.309! load imb.: force 14.1% pme mesh/force 1.091 Step Time 12692000 25384.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46405e+03 2.40851e+04 1.81155e+04 1.81838e+02 3.46512e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61378e+04 -2.75390e+03 -2.58564e+05 6.57978e+02 -1.44210e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59924e+04 -8.82177e+04 3.95662e+05 2.99704e+02 2.20831e+02 Constr. rmsd 3.04455e-06 DD step 12692999 vol min/aver 0.307 load imb.: force 10.2% pme mesh/force 1.131 Step Time 12693000 25386.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60521e+03 2.46476e+04 1.80129e+04 1.71077e+02 3.48190e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62689e+04 -2.74378e+03 -2.58127e+05 6.13298e+02 -1.43070e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54011e+04 -8.76684e+04 3.95825e+05 2.96538e+02 -2.60763e+02 Constr. rmsd 3.06661e-06 DD step 12693999 vol min/aver 0.301 load imb.: force 11.0% pme mesh/force 1.085 Step Time 12694000 25388.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53059e+03 2.44165e+04 1.78802e+04 1.97274e+02 3.29970e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59203e+04 -2.40555e+03 -2.58726e+05 6.70472e+02 -1.44217e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52821e+04 -8.89349e+04 3.95928e+05 2.95902e+02 1.01130e+01 Constr. rmsd 2.98135e-06 DD step 12694999 vol min/aver 0.308 load imb.: force 11.1% pme mesh/force 1.063 Step Time 12695000 25390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42817e+03 2.43212e+04 1.79799e+04 1.92149e+02 3.41937e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60518e+04 -1.84849e+03 -2.59804e+05 6.00148e+02 -1.44660e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46647e+04 -8.99950e+04 3.96036e+05 2.92597e+02 3.31314e+02 Constr. rmsd 2.98996e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12695999 vol min/aver 0.314! load imb.: force 29.4% pme mesh/force 1.006 Step Time 12696000 25392.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55512e+03 2.47288e+04 1.79893e+04 1.75549e+02 3.49050e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59494e+04 -1.94756e+03 -2.59185e+05 6.38696e+02 -1.43605e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54580e+04 -8.81469e+04 3.95925e+05 2.96843e+02 2.49500e+02 Constr. rmsd 2.98147e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12696999 vol min/aver 0.313! load imb.: force 8.3% pme mesh/force 1.116 Step Time 12697000 25394.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56368e+03 2.42451e+04 1.78211e+04 2.06978e+02 3.48936e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62601e+04 -1.63032e+03 -2.60228e+05 6.34515e+02 -1.44638e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54348e+04 -8.92029e+04 3.95938e+05 2.96719e+02 -3.91746e+02 Constr. rmsd 3.00414e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12697999 vol min/aver 0.286! load imb.: force 10.2% pme mesh/force 1.111 Step Time 12698000 25396.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35353e+03 2.40850e+04 1.78443e+04 2.03674e+02 3.44266e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58621e+04 -1.91515e+03 -2.59674e+05 5.83619e+02 -1.45214e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43690e+04 -9.08449e+04 3.95944e+05 2.91014e+02 1.18140e+02 Constr. rmsd 2.98697e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12698999 vol min/aver 0.272! load imb.: force 10.0% pme mesh/force 1.089 Step Time 12699000 25398.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28845e+03 2.43112e+04 1.77061e+04 2.03614e+02 3.47352e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61419e+04 -2.72625e+03 -2.58289e+05 6.43005e+02 -1.44247e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52282e+04 -8.90191e+04 3.95937e+05 2.95613e+02 8.05386e+01 Constr. rmsd 3.10188e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12699999 vol min/aver 0.252! load imb.: force 10.1% pme mesh/force 1.068 Step Time 12700000 25400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43043e+03 2.44854e+04 1.81334e+04 1.75845e+02 3.43067e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57921e+04 -2.39984e+03 -2.58531e+05 6.45498e+02 -1.43837e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56311e+04 -8.82061e+04 3.95985e+05 2.97770e+02 -3.94247e+02 Constr. rmsd 3.01818e-06 DD step 12700999 vol min/aver 0.268 load imb.: force 10.9% pme mesh/force 1.084 Step Time 12701000 25402.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42770e+03 2.43786e+04 1.77688e+04 1.79122e+02 3.46012e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60042e+04 -1.93500e+03 -2.58803e+05 6.52648e+02 -1.43867e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54392e+04 -8.84281e+04 3.96072e+05 2.96742e+02 2.94055e+02 Constr. rmsd 3.13680e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12701999 vol min/aver 0.265! load imb.: force 10.0% pme mesh/force 1.092 Step Time 12702000 25404.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57354e+03 2.45285e+04 1.80697e+04 1.90857e+02 3.51873e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59715e+04 -1.84032e+03 -2.58889e+05 6.17622e+02 -1.43258e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52902e+04 -8.79683e+04 3.96162e+05 2.95945e+02 3.36409e+02 Constr. rmsd 2.96572e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12702999 vol min/aver 0.310! load imb.: force 10.4% pme mesh/force 1.078 Step Time 12703000 25406.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42207e+03 2.42775e+04 1.79511e+04 1.89149e+02 3.39051e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57441e+04 -2.09946e+03 -2.60038e+05 6.10575e+02 -1.45552e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47863e+04 -9.07660e+04 3.96182e+05 2.93248e+02 -3.57772e+02 Constr. rmsd 2.94746e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12703999 vol min/aver 0.310! load imb.: force 11.3% pme mesh/force 1.055 Step Time 12704000 25408.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32166e+03 2.42531e+04 1.80427e+04 1.78318e+02 3.40910e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60015e+04 -2.61813e+03 -2.58850e+05 5.95116e+02 -1.44667e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51855e+04 -8.94816e+04 3.96329e+05 2.95385e+02 4.13730e+00 Constr. rmsd 3.06509e-06 DD step 12704999 vol min/aver 0.323 load imb.: force 9.6% pme mesh/force 1.077 Step Time 12705000 25410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48468e+03 2.45271e+04 1.79782e+04 1.74326e+02 3.55120e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59322e+04 -1.42290e+03 -2.60538e+05 6.32994e+02 -1.44680e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59081e+04 -8.87716e+04 3.96501e+05 2.99252e+02 5.92513e+02 Constr. rmsd 3.07046e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12705999 vol min/aver 0.335! load imb.: force 8.0% pme mesh/force 1.130 Step Time 12706000 25412.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50189e+03 2.47057e+04 1.76886e+04 2.10250e+02 3.47377e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61677e+04 -2.55213e+03 -2.59100e+05 6.16225e+02 -1.44288e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49354e+04 -8.93526e+04 3.96385e+05 2.94046e+02 1.85079e+02 Constr. rmsd 2.99335e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12706999 vol min/aver 0.339! load imb.: force 7.7% pme mesh/force 1.106 Step Time 12707000 25414.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48816e+03 2.41779e+04 1.78508e+04 1.87502e+02 3.46503e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63289e+04 -2.35762e+03 -2.59316e+05 6.23678e+02 -1.44552e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49467e+04 -8.96049e+04 3.96450e+05 2.94107e+02 1.54312e+02 Constr. rmsd 2.96471e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12707999 vol min/aver 0.331! load imb.: force 9.5% pme mesh/force 1.104 Step Time 12708000 25416.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46304e+03 2.43465e+04 1.78843e+04 2.08326e+02 3.42919e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60702e+04 -1.78644e+03 -2.59989e+05 6.09720e+02 -1.44765e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53427e+04 -8.94218e+04 3.96521e+05 2.96226e+02 5.47140e+02 Constr. rmsd 2.98456e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12708999 vol min/aver 0.309! load imb.: force 10.8% pme mesh/force 1.126 Step Time 12709000 25418.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53490e+03 2.42138e+04 1.78835e+04 1.46582e+02 3.42945e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58728e+04 -2.69447e+03 -2.58627e+05 6.17132e+02 -1.44623e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49405e+04 -8.96824e+04 3.96361e+05 2.94073e+02 -3.11557e+02 Constr. rmsd 2.99154e-06 DD step 12709999 vol min/aver 0.313 load imb.: force 8.6% pme mesh/force 1.088 Step Time 12710000 25420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46263e+03 2.43083e+04 1.78617e+04 1.94599e+02 3.36627e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57323e+04 -2.22801e+03 -2.59016e+05 6.33980e+02 -1.44684e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55267e+04 -8.91575e+04 3.96304e+05 2.97211e+02 -3.62923e+02 Constr. rmsd 3.03016e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12710999 vol min/aver 0.303! load imb.: force 11.1% pme mesh/force 1.094 Step Time 12711000 25422.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33708e+03 2.42381e+04 1.79885e+04 2.09992e+02 3.39275e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59393e+04 -1.95307e+03 -2.58910e+05 6.25747e+02 -1.44131e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54808e+04 -8.86506e+04 3.96294e+05 2.96965e+02 -1.18772e+02 Constr. rmsd 2.96171e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12711999 vol min/aver 0.278! load imb.: force 10.7% pme mesh/force 1.085 Step Time 12712000 25424.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44515e+03 2.45113e+04 1.79994e+04 1.68215e+02 3.44658e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59685e+04 -2.17078e+03 -2.57925e+05 6.45060e+02 -1.42912e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56279e+04 -8.72838e+04 3.96384e+05 2.97753e+02 -5.64564e+01 Constr. rmsd 3.04455e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12712999 vol min/aver 0.286! load imb.: force 13.3% pme mesh/force 1.109 Step Time 12713000 25426.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61672e+03 2.45507e+04 1.79992e+04 1.61825e+02 3.43454e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56353e+04 -2.45537e+03 -2.58406e+05 6.30477e+02 -1.43832e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55394e+04 -8.82929e+04 3.96498e+05 2.97279e+02 -4.36494e+02 Constr. rmsd 2.88866e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12713999 vol min/aver 0.278! load imb.: force 10.0% pme mesh/force 1.097 Step Time 12714000 25428.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37837e+03 2.45270e+04 1.80714e+04 1.51596e+02 3.43604e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59500e+04 -2.37411e+03 -2.58165e+05 6.10505e+02 -1.43415e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60724e+04 -8.73422e+04 3.96579e+05 3.00132e+02 1.75886e+02 Constr. rmsd 3.01614e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12714999 vol min/aver 0.263! load imb.: force 10.8% pme mesh/force 1.118 Step Time 12715000 25430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64354e+03 2.45334e+04 1.78446e+04 2.01883e+02 3.42129e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59833e+04 -2.75800e+03 -2.58024e+05 5.84585e+02 -1.43569e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52576e+04 -8.83117e+04 3.96654e+05 2.95771e+02 -6.89189e+02 Constr. rmsd 3.11104e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12715999 vol min/aver 0.263! load imb.: force 9.7% pme mesh/force 1.120 Step Time 12716000 25432.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35188e+03 2.45091e+04 1.79561e+04 2.02740e+02 3.44564e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58675e+04 -1.45570e+03 -2.59839e+05 6.38592e+02 -1.44323e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59975e+04 -8.83257e+04 3.96672e+05 2.99731e+02 3.73218e+02 Constr. rmsd 2.98242e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12716999 vol min/aver 0.257! load imb.: force 12.2% pme mesh/force 1.096 Step Time 12717000 25434.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53772e+03 2.46364e+04 1.79251e+04 1.93418e+02 3.50775e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58459e+04 -2.99540e+03 -2.58616e+05 6.09616e+02 -1.44356e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48249e+04 -8.95308e+04 3.96795e+05 2.93454e+02 -4.06796e+02 Constr. rmsd 2.93334e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12717999 vol min/aver 0.272! load imb.: force 9.8% pme mesh/force 1.100 Step Time 12718000 25436.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39471e+03 2.47327e+04 1.78527e+04 1.72765e+02 3.39066e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59082e+04 -2.54661e+03 -2.58521e+05 6.33709e+02 -1.43982e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52582e+04 -8.87237e+04 3.96854e+05 2.95773e+02 9.65754e-02 Constr. rmsd 3.05868e-06 DD step 12718999 vol min/aver 0.282 load imb.: force 11.5% pme mesh/force 1.125 Step Time 12719000 25438.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56366e+03 2.44873e+04 1.78643e+04 1.61468e+02 3.36280e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59403e+04 -2.49478e+03 -2.58916e+05 6.87786e+02 -1.44343e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52886e+04 -8.90546e+04 3.96862e+05 2.95936e+02 -4.28100e+01 Constr. rmsd 3.02537e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12719999 vol min/aver 0.287! load imb.: force 11.2% pme mesh/force 1.194 Step Time 12720000 25440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69082e+03 2.42332e+04 1.78893e+04 1.61156e+02 3.43121e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60007e+04 -2.15342e+03 -2.59161e+05 6.21368e+02 -1.44287e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53611e+04 -8.89259e+04 3.96921e+05 2.96324e+02 5.83523e+01 Constr. rmsd 3.01165e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12720999 vol min/aver 0.294! load imb.: force 12.0% pme mesh/force 1.143 Step Time 12721000 25442.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62386e+03 2.41933e+04 1.78412e+04 1.90231e+02 3.42588e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59329e+04 -2.44901e+03 -2.58960e+05 6.08705e+02 -1.44593e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57333e+04 -8.88594e+04 3.96892e+05 2.98317e+02 -1.87664e+02 Constr. rmsd 2.99771e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12721999 vol min/aver 0.293! load imb.: force 10.4% pme mesh/force 1.120 Step Time 12722000 25444.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38949e+03 2.42214e+04 1.77818e+04 1.80568e+02 3.38590e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56954e+04 -2.48475e+03 -2.58791e+05 6.22687e+02 -1.44999e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57616e+04 -8.92374e+04 3.96936e+05 2.98468e+02 3.22657e+02 Constr. rmsd 3.13066e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12722999 vol min/aver 0.306! load imb.: force 10.9% pme mesh/force 1.105 Step Time 12723000 25446.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55874e+03 2.40071e+04 1.77933e+04 1.81957e+02 3.40130e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58710e+04 -2.53731e+03 -2.58616e+05 6.13229e+02 -1.44727e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60447e+04 -8.86821e+04 3.97010e+05 2.99983e+02 -2.78445e+02 Constr. rmsd 2.95712e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12723999 vol min/aver 0.308! load imb.: force 10.7% pme mesh/force 1.070 Step Time 12724000 25448.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50269e+03 2.45751e+04 1.80547e+04 1.91501e+02 3.32447e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55823e+04 -2.05907e+03 -2.58689e+05 6.18363e+02 -1.43899e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59890e+04 -8.79096e+04 3.97054e+05 2.99686e+02 -1.23788e+02 Constr. rmsd 3.05418e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12724999 vol min/aver 0.314! load imb.: force 13.3% pme mesh/force 1.112 Step Time 12725000 25450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72004e+03 2.42657e+04 1.79139e+04 1.96055e+02 3.39273e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60949e+04 -1.84967e+03 -2.58984e+05 6.00622e+02 -1.43650e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.66116e+04 -8.70380e+04 3.97080e+05 3.03018e+02 -1.76203e+02 Constr. rmsd 3.14431e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12725999 vol min/aver 0.304! load imb.: force 9.6% pme mesh/force 1.103 Step Time 12726000 25452.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43584e+03 2.48502e+04 1.78693e+04 2.12916e+02 3.45081e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56848e+04 -2.45645e+03 -2.57436e+05 5.86088e+02 -1.42802e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60012e+04 -8.68010e+04 3.96959e+05 2.99751e+02 2.11694e+02 Constr. rmsd 3.08844e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12726999 vol min/aver 0.297! load imb.: force 11.4% pme mesh/force 1.084 Step Time 12727000 25454.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63573e+03 2.43826e+04 1.81539e+04 1.72523e+02 3.50610e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57327e+04 -2.03307e+03 -2.58546e+05 6.12591e+02 -1.43383e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56122e+04 -8.77705e+04 3.97125e+05 2.97668e+02 1.27953e+02 Constr. rmsd 3.19548e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12727999 vol min/aver 0.295! load imb.: force 8.6% pme mesh/force 1.084 Step Time 12728000 25456.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57583e+03 2.45541e+04 1.81144e+04 1.90240e+02 3.39830e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56783e+04 -2.92220e+03 -2.57851e+05 6.67215e+02 -1.43595e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58642e+04 -8.77304e+04 3.97213e+05 2.99017e+02 -3.62697e+02 Constr. rmsd 3.02088e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12728999 vol min/aver 0.317! load imb.: force 13.6% pme mesh/force 1.126 Step Time 12729000 25458.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58523e+03 2.44001e+04 1.79986e+04 2.04160e+02 3.44530e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58308e+04 -1.66099e+03 -2.59193e+05 5.96751e+02 -1.43793e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57978e+04 -8.79953e+04 3.97326e+05 2.98662e+02 4.66589e+02 Constr. rmsd 2.91120e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12729999 vol min/aver 0.321! load imb.: force 13.7% pme mesh/force 1.143 Step Time 12730000 25460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56849e+03 2.43127e+04 1.79804e+04 1.87335e+02 3.29424e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60366e+04 -2.30934e+03 -2.59618e+05 6.21495e+02 -1.44926e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58692e+04 -8.90565e+04 3.97446e+05 2.99044e+02 -2.04599e+02 Constr. rmsd 3.14511e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12730999 vol min/aver 0.321! load imb.: force 12.2% pme mesh/force 1.134 Step Time 12731000 25462.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53555e+03 2.43567e+04 1.79853e+04 1.91424e+02 3.41158e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61249e+04 -1.89722e+03 -2.59932e+05 6.26693e+02 -1.44597e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54516e+04 -8.91454e+04 3.97550e+05 2.96809e+02 2.59796e+02 Constr. rmsd 3.15057e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12731999 vol min/aver 0.323! load imb.: force 11.2% pme mesh/force 1.107 Step Time 12732000 25464.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59136e+03 2.43484e+04 1.78351e+04 1.72285e+02 3.44181e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60898e+04 -2.44052e+03 -2.59183e+05 6.25888e+02 -1.44519e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54563e+04 -8.90624e+04 3.97384e+05 2.96834e+02 -2.01088e+02 Constr. rmsd 2.98685e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12732999 vol min/aver 0.326! load imb.: force 10.7% pme mesh/force 1.197 Step Time 12733000 25466.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59040e+03 2.45599e+04 1.80336e+04 1.83720e+02 3.47201e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55154e+04 -2.60970e+03 -2.57812e+05 5.98937e+02 -1.43467e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52609e+04 -8.82064e+04 3.97507e+05 2.95788e+02 -4.57045e+01 Constr. rmsd 3.12539e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12733999 vol min/aver 0.336! load imb.: force 11.4% pme mesh/force 1.138 Step Time 12734000 25468.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46782e+03 2.46886e+04 1.79815e+04 1.60852e+02 3.32803e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56351e+04 -2.70802e+03 -2.57841e+05 5.98787e+02 -1.43688e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50438e+04 -8.86446e+04 3.97580e+05 2.94626e+02 2.61837e+02 Constr. rmsd 2.95073e-06 DD step 12734999 vol min/aver 0.319 load imb.: force 7.1% pme mesh/force 1.146 Step Time 12735000 25470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53025e+03 2.43521e+04 1.78778e+04 2.02674e+02 3.38881e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58105e+04 -2.77318e+03 -2.58533e+05 6.19442e+02 -1.44525e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56511e+04 -8.88736e+04 3.97611e+05 2.97876e+02 3.87556e+02 Constr. rmsd 2.98211e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12735999 vol min/aver 0.333! load imb.: force 10.6% pme mesh/force 1.118 Step Time 12736000 25472.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41671e+03 2.47274e+04 1.78505e+04 1.80423e+02 3.48255e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58578e+04 -2.03362e+03 -2.58643e+05 5.99962e+02 -1.43561e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58009e+04 -8.77602e+04 3.97614e+05 2.98679e+02 3.78449e+02 Constr. rmsd 3.06342e-06 DD step 12736999 vol min/aver 0.341 load imb.: force 25.8% pme mesh/force 1.036 Step Time 12737000 25474.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43096e+03 2.41576e+04 1.79616e+04 1.73151e+02 3.48308e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58557e+04 -2.16268e+03 -2.58498e+05 5.81707e+02 -1.44017e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60003e+04 -8.80163e+04 3.97545e+05 2.99746e+02 2.40320e+02 Constr. rmsd 3.06511e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12737999 vol min/aver 0.327! load imb.: force 9.8% pme mesh/force 1.102 Step Time 12738000 25476.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38758e+03 2.43923e+04 1.78697e+04 2.06238e+02 3.44878e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60130e+04 -2.50806e+03 -2.58330e+05 6.59141e+02 -1.43861e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58558e+04 -8.80052e+04 3.97678e+05 2.98973e+02 7.80403e+02 Constr. rmsd 3.01192e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12738999 vol min/aver 0.338! load imb.: force 11.2% pme mesh/force 1.138 Step Time 12739000 25478.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45645e+03 2.42706e+04 1.78626e+04 2.18372e+02 3.42181e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60848e+04 -2.10807e+03 -2.59207e+05 6.35651e+02 -1.44365e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48402e+04 -8.95247e+04 3.97594e+05 2.93536e+02 -1.32873e+02 Constr. rmsd 3.06721e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12739999 vol min/aver 0.328! load imb.: force 8.6% pme mesh/force 1.130 Step Time 12740000 25480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45832e+03 2.44506e+04 1.78273e+04 2.03209e+02 3.45574e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58893e+04 -1.97368e+03 -2.59682e+05 6.44023e+02 -1.44727e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52374e+04 -8.94898e+04 3.97740e+05 2.95662e+02 3.00796e+02 Constr. rmsd 3.03227e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12740999 vol min/aver 0.323! load imb.: force 9.6% pme mesh/force 1.109 Step Time 12741000 25482.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51527e+03 2.43576e+04 1.79037e+04 1.95013e+02 3.34290e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57114e+04 -2.62049e+03 -2.58577e+05 6.35403e+02 -1.44536e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53610e+04 -8.91747e+04 3.97664e+05 2.96324e+02 -2.27262e+02 Constr. rmsd 3.14544e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 12741999 vol min/aver 0.320! load imb.: force 23.5% pme mesh/force 1.033 Step Time 12742000 25484.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36390e+03 2.46806e+04 1.79444e+04 1.53970e+02 3.45258e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61027e+04 -3.00168e+03 -2.58083e+05 6.43128e+02 -1.43743e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.65075e+04 -8.72356e+04 3.97620e+05 3.02461e+02 -4.90909e+02 Constr. rmsd 3.00847e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12742999 vol min/aver 0.308! load imb.: force 12.0% pme mesh/force 1.119 Step Time 12743000 25486.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56177e+03 2.48022e+04 1.80412e+04 2.09539e+02 3.47445e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61133e+04 -2.79000e+03 -2.57666e+05 6.27219e+02 -1.42627e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51529e+04 -8.74737e+04 3.97662e+05 2.95210e+02 -9.35473e+01 Constr. rmsd 3.07240e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12743999 vol min/aver 0.301! load imb.: force 8.5% pme mesh/force 1.140 Step Time 12744000 25488.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60268e+03 2.43655e+04 1.78564e+04 1.97935e+02 3.41808e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58402e+04 -1.65724e+03 -2.59736e+05 6.37938e+02 -1.44475e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50304e+04 -8.94446e+04 3.97882e+05 2.94554e+02 3.68669e+02 Constr. rmsd 2.84423e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12744999 vol min/aver 0.300! load imb.: force 9.6% pme mesh/force 1.116 Step Time 12745000 25490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51214e+03 2.42667e+04 1.79747e+04 1.77833e+02 3.40871e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58542e+04 -1.68762e+03 -2.59356e+05 6.09302e+02 -1.44240e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51075e+04 -8.91329e+04 3.97754e+05 2.94967e+02 6.15344e+01 Constr. rmsd 3.00333e-06 DD step 12745999 vol min/aver 0.328 load imb.: force 13.0% pme mesh/force 1.129 Step Time 12746000 25492.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40777e+03 2.41036e+04 1.79857e+04 1.92835e+02 3.39953e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56696e+04 -1.79455e+03 -2.59784e+05 6.21770e+02 -1.45198e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57435e+04 -8.94542e+04 3.97874e+05 2.98371e+02 4.41252e+02 Constr. rmsd 3.03245e-06 DD step 12746999 vol min/aver 0.323 load imb.: force 9.7% pme mesh/force 1.115 Step Time 12747000 25494.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47508e+03 2.45312e+04 1.78689e+04 2.33562e+02 3.33958e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59321e+04 -2.35263e+03 -2.58577e+05 6.37342e+02 -1.43912e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64119e+04 -8.75004e+04 3.97826e+05 3.01949e+02 1.58751e+02 Constr. rmsd 3.08310e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12747999 vol min/aver 0.327! load imb.: force 10.3% pme mesh/force 1.161 Step Time 12748000 25496.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62492e+03 2.43897e+04 1.79699e+04 1.68047e+02 3.45981e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56325e+04 -2.17466e+03 -2.58450e+05 6.33283e+02 -1.43746e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63957e+04 -8.73507e+04 3.97809e+05 3.01862e+02 -4.60306e+01 Constr. rmsd 3.08583e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12748999 vol min/aver 0.306! load imb.: force 10.9% pme mesh/force 1.091 Step Time 12749000 25498.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48746e+03 2.42213e+04 1.79576e+04 1.80110e+02 3.41858e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58032e+04 -1.82658e+03 -2.59226e+05 6.30481e+02 -1.44353e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50818e+04 -8.92715e+04 3.97777e+05 2.94830e+02 -4.12100e+02 Constr. rmsd 3.08921e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12749999 vol min/aver 0.299! load imb.: force 9.3% pme mesh/force 1.140 Step Time 12750000 25500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62269e+03 2.45752e+04 1.78885e+04 1.78428e+02 3.42255e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59633e+04 -2.61391e+03 -2.58461e+05 6.02017e+02 -1.43822e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51319e+04 -8.86900e+04 3.97852e+05 2.95098e+02 -6.36049e+02 Constr. rmsd 2.98336e-06 DD step 12750999 vol min/aver 0.311 load imb.: force 13.5% pme mesh/force 1.145 Step Time 12751000 25502.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.17284e+03 2.43870e+04 1.79003e+04 1.79766e+02 3.36820e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59671e+04 -2.28129e+03 -2.59575e+05 6.31409e+02 -1.45250e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48476e+04 -9.04024e+04 3.98003e+05 2.93576e+02 1.62761e+02 Constr. rmsd 2.92383e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12751999 vol min/aver 0.328! load imb.: force 11.0% pme mesh/force 1.108 Step Time 12752000 25504.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62869e+03 2.43667e+04 1.78687e+04 1.69580e+02 3.33644e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58822e+04 -2.37281e+03 -2.59931e+05 5.97400e+02 -1.45454e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47044e+04 -9.07494e+04 3.98093e+05 2.92810e+02 -1.31877e+02 Constr. rmsd 2.92848e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12752999 vol min/aver 0.322! load imb.: force 10.0% pme mesh/force 1.108 Step Time 12753000 25506.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47311e+03 2.42009e+04 1.79117e+04 2.03589e+02 3.49995e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58356e+04 -2.51971e+03 -2.59472e+05 6.39613e+02 -1.45227e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44518e+04 -9.07755e+04 3.98134e+05 2.91458e+02 -6.02766e+01 Constr. rmsd 3.03069e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12753999 vol min/aver 0.315! load imb.: force 9.7% pme mesh/force 1.116 Step Time 12754000 25508.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30996e+03 2.40665e+04 1.79600e+04 1.74418e+02 3.51364e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58217e+04 -3.07828e+03 -2.58686e+05 6.21540e+02 -1.45296e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50771e+04 -9.02190e+04 3.98075e+05 2.94804e+02 -4.04504e+01 Constr. rmsd 3.02115e-06 DD step 12754999 vol min/aver 0.303 load imb.: force 11.8% pme mesh/force 1.099 Step Time 12755000 25510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39775e+03 2.41445e+04 1.80454e+04 2.07058e+02 3.43539e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60867e+04 -2.29612e+03 -2.59339e+05 6.26086e+02 -1.44692e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50773e+04 -8.96146e+04 3.98198e+05 2.94806e+02 1.89872e+02 Constr. rmsd 2.93140e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12755999 vol min/aver 0.295! load imb.: force 9.6% pme mesh/force 1.079 Step Time 12756000 25512.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33145e+03 2.41845e+04 1.80120e+04 1.66351e+02 3.40689e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60551e+04 -2.00676e+03 -2.60029e+05 6.46410e+02 -1.45233e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51423e+04 -9.00910e+04 3.98301e+05 2.95153e+02 -2.32956e+02 Constr. rmsd 3.08175e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12756999 vol min/aver 0.320! load imb.: force 10.3% pme mesh/force 1.133 Step Time 12757000 25514.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59943e+03 2.43749e+04 1.80599e+04 2.15750e+02 3.43400e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59160e+04 -2.45578e+03 -2.58742e+05 6.25096e+02 -1.43973e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51456e+04 -8.88269e+04 3.98237e+05 2.95171e+02 -7.52959e+01 Constr. rmsd 2.98485e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12757999 vol min/aver 0.319! load imb.: force 11.6% pme mesh/force 1.145 Step Time 12758000 25516.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37660e+03 2.46100e+04 1.79606e+04 1.44242e+02 3.43229e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57537e+04 -2.18535e+03 -2.59037e+05 6.14465e+02 -1.44331e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54359e+04 -8.88947e+04 3.98265e+05 2.96725e+02 1.74112e+02 Constr. rmsd 2.99149e-06 DD step 12758999 vol min/aver 0.318 load imb.: force 11.6% pme mesh/force 1.124 Step Time 12759000 25518.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39683e+03 2.40651e+04 1.79416e+04 1.98492e+02 3.52584e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62750e+04 -2.28638e+03 -2.59799e+05 6.33724e+02 -1.45049e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51851e+04 -8.98642e+04 3.98261e+05 2.95382e+02 -6.31163e+01 Constr. rmsd 2.91778e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12759999 vol min/aver 0.325! load imb.: force 9.9% pme mesh/force 1.136 Step Time 12760000 25520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42085e+03 2.43111e+04 1.78119e+04 2.38200e+02 3.41450e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60271e+04 -1.84174e+03 -2.59780e+05 6.42705e+02 -1.44756e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50426e+04 -8.97129e+04 3.98353e+05 2.94620e+02 1.12712e+02 Constr. rmsd 3.03608e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 12760999 vol min/aver 0.317! load imb.: force 14.1% pme mesh/force 1.160 Step Time 12761000 25522.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67226e+03 2.38700e+04 1.79474e+04 1.78902e+02 3.44473e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61012e+04 -2.96191e+03 -2.58683e+05 5.79876e+02 -1.44850e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50879e+04 -8.97623e+04 3.98348e+05 2.94862e+02 -6.95459e+02 Constr. rmsd 3.04300e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12761999 vol min/aver 0.322! load imb.: force 9.4% pme mesh/force 1.176 Step Time 12762000 25524.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57113e+03 2.42568e+04 1.79238e+04 1.72192e+02 3.39488e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59951e+04 -2.40301e+03 -2.58646e+05 5.74312e+02 -1.44161e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53962e+04 -8.87646e+04 3.98433e+05 2.96512e+02 -3.18991e+02 Constr. rmsd 2.97031e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12762999 vol min/aver 0.321! load imb.: force 10.5% pme mesh/force 1.116 Step Time 12763000 25526.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52764e+03 2.44365e+04 1.80029e+04 2.24519e+02 3.43155e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58761e+04 -1.96154e+03 -2.59477e+05 6.41006e+02 -1.44299e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54873e+04 -8.88114e+04 3.98478e+05 2.97000e+02 3.62067e+02 Constr. rmsd 3.15783e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12763999 vol min/aver 0.309! load imb.: force 16.2% pme mesh/force 1.123 Step Time 12764000 25528.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47537e+03 2.41919e+04 1.79746e+04 1.53036e+02 3.54859e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61367e+04 -2.31962e+03 -2.59766e+05 6.26056e+02 -1.44979e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48309e+04 -9.01485e+04 3.98639e+05 2.93487e+02 -1.04930e+02 Constr. rmsd 2.86419e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12764999 vol min/aver 0.322! load imb.: force 10.4% pme mesh/force 1.099 Step Time 12765000 25530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31822e+03 2.42892e+04 1.77340e+04 1.94973e+02 3.34623e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61931e+04 -2.06291e+03 -2.59400e+05 6.30842e+02 -1.44756e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55856e+04 -8.91704e+04 3.98468e+05 2.97526e+02 -2.13144e+02 Constr. rmsd 3.10926e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12765999 vol min/aver 0.308! load imb.: force 13.1% pme mesh/force 1.083 Step Time 12766000 25532.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60293e+03 2.44557e+04 1.79070e+04 2.22453e+02 3.45918e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60794e+04 -1.33691e+03 -2.59817e+05 6.14866e+02 -1.43813e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57227e+04 -8.80899e+04 3.98568e+05 2.98260e+02 3.00024e+02 Constr. rmsd 3.00888e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12766999 vol min/aver 0.312! load imb.: force 10.8% pme mesh/force 1.150 Step Time 12767000 25534.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47083e+03 2.43817e+04 1.80583e+04 1.79640e+02 3.46159e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60460e+04 -2.38118e+03 -2.58693e+05 6.31537e+02 -1.43845e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46799e+04 -8.91651e+04 3.98728e+05 2.92678e+02 9.13592e+01 Constr. rmsd 2.98385e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12767999 vol min/aver 0.302! load imb.: force 13.8% pme mesh/force 1.167 Step Time 12768000 25536.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53125e+03 2.42361e+04 1.81132e+04 1.55097e+02 3.41378e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61503e+04 -2.56551e+03 -2.59451e+05 6.47513e+02 -1.44769e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50297e+04 -8.97393e+04 3.98804e+05 2.94550e+02 -8.29362e+01 Constr. rmsd 2.98192e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 12768999 vol min/aver 0.296! load imb.: force 9.0% pme mesh/force 1.139 Step Time 12769000 25538.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49486e+03 2.43890e+04 1.79095e+04 1.99722e+02 3.32737e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60508e+04 -2.02249e+03 -2.59124e+05 6.14605e+02 -1.44160e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48072e+04 -8.93530e+04 3.98895e+05 2.93360e+02 3.32284e+02 Constr. rmsd 2.99364e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12769999 vol min/aver 0.325! load imb.: force 11.1% pme mesh/force 1.121 Step Time 12770000 25540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56035e+03 2.42443e+04 1.80752e+04 1.77267e+02 3.43622e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61763e+04 -2.39705e+03 -2.58702e+05 6.60055e+02 -1.43769e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53070e+04 -8.84623e+04 3.98941e+05 2.96035e+02 6.98719e+00 Constr. rmsd 3.01707e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12770999 vol min/aver 0.340! load imb.: force 9.1% pme mesh/force 1.159 Step Time 12771000 25542.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56751e+03 2.46015e+04 1.80681e+04 1.63054e+02 3.42320e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59238e+04 -2.50540e+03 -2.59356e+05 6.44781e+02 -1.44469e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48344e+04 -8.96348e+04 3.98910e+05 2.93505e+02 -1.10576e+02 Constr. rmsd 3.00139e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12771999 vol min/aver 0.342! load imb.: force 11.1% pme mesh/force 1.160 Step Time 12772000 25544.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28709e+03 2.44700e+04 1.80257e+04 1.94361e+02 3.37369e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56967e+04 -1.62686e+03 -2.59565e+05 7.12358e+02 -1.44432e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54269e+04 -8.90049e+04 3.98905e+05 2.96677e+02 1.15854e+02 Constr. rmsd 2.87662e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12772999 vol min/aver 0.338! load imb.: force 11.0% pme mesh/force 1.159 Step Time 12773000 25546.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47890e+03 2.42336e+04 1.79035e+04 1.86647e+02 3.34278e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56781e+04 -2.55311e+03 -2.58696e+05 6.14431e+02 -1.44811e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52389e+04 -8.95725e+04 3.98844e+05 2.95670e+02 1.11746e+01 Constr. rmsd 3.18913e-06 DD step 12773999 vol min/aver 0.326 load imb.: force 12.4% pme mesh/force 1.127 Step Time 12774000 25548.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55408e+03 2.44742e+04 1.80048e+04 1.92120e+02 3.45175e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56110e+04 -1.58419e+03 -2.59306e+05 6.07509e+02 -1.43995e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49994e+04 -8.89954e+04 3.98781e+05 2.94388e+02 -3.02817e+02 Constr. rmsd 3.04366e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12774999 vol min/aver 0.315! load imb.: force 8.6% pme mesh/force 1.155 Step Time 12775000 25550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31135e+03 2.39849e+04 1.81140e+04 2.04573e+02 3.44747e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57566e+04 -2.06443e+03 -2.58965e+05 6.31278e+02 -1.44579e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56858e+04 -8.88930e+04 3.98785e+05 2.98063e+02 -2.05030e+02 Constr. rmsd 3.09822e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12775999 vol min/aver 0.314! load imb.: force 10.6% pme mesh/force 1.127 Step Time 12776000 25552.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49906e+03 2.44044e+04 1.80635e+04 1.75445e+02 3.36823e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57655e+04 -2.86861e+03 -2.58408e+05 6.28387e+02 -1.44372e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52930e+04 -8.90789e+04 3.98777e+05 2.95960e+02 -3.78375e+02 Constr. rmsd 3.06502e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12776999 vol min/aver 0.332! load imb.: force 10.5% pme mesh/force 1.167 Step Time 12777000 25554.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35919e+03 2.45019e+04 1.79589e+04 1.78815e+02 3.39119e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57942e+04 -1.67014e+03 -2.59807e+05 6.10118e+02 -1.44682e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54589e+04 -8.92234e+04 3.98822e+05 2.96848e+02 1.36070e+02 Constr. rmsd 3.00715e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12777999 vol min/aver 0.333! load imb.: force 11.5% pme mesh/force 1.114 Step Time 12778000 25556.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48721e+03 2.42683e+04 1.78657e+04 1.84874e+02 3.44549e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59616e+04 -2.87015e+03 -2.58501e+05 6.24684e+02 -1.44534e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48560e+04 -8.96775e+04 3.98980e+05 2.93621e+02 -4.15232e+02 Constr. rmsd 2.89443e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12778999 vol min/aver 0.324! load imb.: force 9.2% pme mesh/force 1.132 Step Time 12779000 25558.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47232e+03 2.44057e+04 1.79882e+04 1.64121e+02 3.42740e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59304e+04 -2.45554e+03 -2.58482e+05 6.09901e+02 -1.43940e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54105e+04 -8.85290e+04 3.98852e+05 2.96589e+02 -4.79791e+02 Constr. rmsd 3.00363e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12779999 vol min/aver 0.310! load imb.: force 8.9% pme mesh/force 1.143 Step Time 12780000 25560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58592e+03 2.39156e+04 1.81576e+04 1.80114e+02 3.39510e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57026e+04 -1.82545e+03 -2.59511e+05 6.10258e+02 -1.44790e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51287e+04 -8.96611e+04 3.98941e+05 2.95081e+02 4.51291e+00 Constr. rmsd 3.10278e-06 DD step 12780999 vol min/aver 0.297 load imb.: force 11.6% pme mesh/force 1.150 Step Time 12781000 25562.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47854e+03 2.41603e+04 1.79446e+04 1.82668e+02 3.40108e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58957e+04 -1.78504e+03 -2.59446e+05 6.34551e+02 -1.44534e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48188e+04 -8.97150e+04 3.99080e+05 2.93422e+02 3.46070e+02 Constr. rmsd 3.00598e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12781999 vol min/aver 0.302! load imb.: force 10.3% pme mesh/force 1.180 Step Time 12782000 25564.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49687e+03 2.42508e+04 1.80435e+04 2.11048e+02 3.53769e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60963e+04 -2.48815e+03 -2.58806e+05 6.12455e+02 -1.44046e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54884e+04 -8.85576e+04 3.99119e+05 2.97006e+02 2.22356e+02 Constr. rmsd 2.90124e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12782999 vol min/aver 0.310! load imb.: force 10.6% pme mesh/force 1.128 Step Time 12783000 25566.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40973e+03 2.42394e+04 1.80531e+04 2.16196e+02 3.46882e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61850e+04 -2.32097e+03 -2.59131e+05 5.98814e+02 -1.44281e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57199e+04 -8.85614e+04 3.99071e+05 2.98245e+02 -2.82159e+02 Constr. rmsd 2.89394e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12783999 vol min/aver 0.316! load imb.: force 9.7% pme mesh/force 1.138 Step Time 12784000 25568.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32614e+03 2.40532e+04 1.78210e+04 1.62768e+02 3.48299e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61615e+04 -1.93108e+03 -2.59423e+05 6.37809e+02 -1.44708e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48905e+04 -8.98178e+04 3.99089e+05 2.93805e+02 6.20853e+01 Constr. rmsd 2.96337e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12784999 vol min/aver 0.305! load imb.: force 10.1% pme mesh/force 1.068 Step Time 12785000 25570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51178e+03 2.38496e+04 1.77959e+04 2.22979e+02 3.48895e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63348e+04 -1.40643e+03 -2.60096e+05 5.96642e+02 -1.44702e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46404e+04 -9.00616e+04 3.99184e+05 2.92467e+02 4.17414e+01 Constr. rmsd 2.85337e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12785999 vol min/aver 0.310! load imb.: force 9.8% pme mesh/force 1.157 Step Time 12786000 25572.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44247e+03 2.38754e+04 1.80281e+04 1.79795e+02 3.44808e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62218e+04 -2.72370e+03 -2.58848e+05 6.09529e+02 -1.44766e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49935e+04 -8.97730e+04 3.99213e+05 2.94357e+02 -3.89659e+02 Constr. rmsd 3.09728e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12786999 vol min/aver 0.320! load imb.: force 14.2% pme mesh/force 1.149 Step Time 12787000 25574.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55200e+03 2.40864e+04 1.79680e+04 1.96098e+02 3.49848e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61290e+04 -1.97542e+03 -2.60030e+05 6.15986e+02 -1.44960e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45358e+04 -9.04241e+04 3.99374e+05 2.91907e+02 1.65748e+02 Constr. rmsd 3.02781e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12787999 vol min/aver 0.336! load imb.: force 10.1% pme mesh/force 1.149 Step Time 12788000 25576.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42606e+03 2.40660e+04 1.78150e+04 1.89702e+02 3.34503e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61970e+04 -2.73190e+03 -2.59584e+05 6.15684e+02 -1.45662e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48952e+04 -9.07663e+04 3.99506e+05 2.93831e+02 -3.33823e+02 Constr. rmsd 2.89926e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12788999 vol min/aver 0.324! load imb.: force 15.5% pme mesh/force 1.143 Step Time 12789000 25578.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42007e+03 2.40717e+04 1.79322e+04 2.13006e+02 3.44804e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58728e+04 -2.41575e+03 -2.59204e+05 6.16572e+02 -1.45045e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41149e+04 -9.09299e+04 3.99593e+05 2.89654e+02 5.67701e+01 Constr. rmsd 3.00032e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12789999 vol min/aver 0.306! load imb.: force 9.4% pme mesh/force 1.156 Step Time 12790000 25580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47115e+03 2.46046e+04 1.80590e+04 1.67884e+02 3.36631e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59423e+04 -1.93113e+03 -2.59730e+05 6.90516e+02 -1.44360e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50620e+04 -8.92978e+04 3.99592e+05 2.94723e+02 1.05673e+02 Constr. rmsd 2.95723e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12790999 vol min/aver 0.328! load imb.: force 9.3% pme mesh/force 1.147 Step Time 12791000 25582.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56947e+03 2.45149e+04 1.79538e+04 1.63065e+02 3.44402e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62818e+04 -2.35557e+03 -2.59380e+05 6.01033e+02 -1.44207e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51600e+04 -8.90473e+04 3.99536e+05 2.95248e+02 -6.02937e+01 Constr. rmsd 3.02716e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12791999 vol min/aver 0.307! load imb.: force 10.7% pme mesh/force 1.149 Step Time 12792000 25584.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53096e+03 2.43358e+04 1.79117e+04 1.53078e+02 3.38852e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61944e+04 -2.18317e+03 -2.58974e+05 6.20598e+02 -1.44022e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55323e+04 -8.84894e+04 3.99570e+05 2.97241e+02 -4.19693e+01 Constr. rmsd 3.06359e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12792999 vol min/aver 0.318! load imb.: force 13.6% pme mesh/force 1.130 Step Time 12793000 25586.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30253e+03 2.42417e+04 1.79678e+04 1.55329e+02 3.54456e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60428e+04 -2.72258e+03 -2.58142e+05 6.38688e+02 -1.43972e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56866e+04 -8.82850e+04 3.99731e+05 2.98067e+02 3.56403e+02 Constr. rmsd 3.06747e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12793999 vol min/aver 0.300! load imb.: force 14.4% pme mesh/force 1.142 Step Time 12794000 25588.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47813e+03 2.45067e+04 1.79846e+04 1.67368e+02 3.48968e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59811e+04 -1.87666e+03 -2.59533e+05 5.92588e+02 -1.44210e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60293e+04 -8.81805e+04 3.99723e+05 2.99901e+02 5.74755e+02 Constr. rmsd 3.03812e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12794999 vol min/aver 0.311! load imb.: force 10.9% pme mesh/force 1.167 Step Time 12795000 25590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44715e+03 2.45433e+04 1.79627e+04 1.87993e+02 3.41208e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59501e+04 -2.29749e+03 -2.58581e+05 6.35558e+02 -1.43739e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57480e+04 -8.79915e+04 3.99775e+05 2.98395e+02 1.18340e+02 Constr. rmsd 3.02434e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12795999 vol min/aver 0.320! load imb.: force 12.5% pme mesh/force 1.147 Step Time 12796000 25592.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39459e+03 2.43799e+04 1.79973e+04 2.14884e+02 3.47202e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61166e+04 -1.28695e+03 -2.59920e+05 6.38434e+02 -1.43994e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54895e+04 -8.85041e+04 3.99762e+05 2.97011e+02 3.25117e+02 Constr. rmsd 3.05355e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12796999 vol min/aver 0.321! load imb.: force 9.3% pme mesh/force 1.150 Step Time 12797000 25594.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35615e+03 2.40868e+04 1.79980e+04 1.78640e+02 3.35584e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59234e+04 -2.04944e+03 -2.59486e+05 6.30533e+02 -1.45006e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54132e+04 -8.95932e+04 3.99888e+05 2.96604e+02 -1.28489e+02 Constr. rmsd 3.11308e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12797999 vol min/aver 0.308! load imb.: force 10.9% pme mesh/force 1.145 Step Time 12798000 25596.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57695e+03 2.44223e+04 1.79489e+04 1.60875e+02 3.42431e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59110e+04 -2.30695e+03 -2.58930e+05 6.50147e+02 -1.44142e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58414e+04 -8.83006e+04 3.99914e+05 2.98895e+02 -3.21370e+02 Constr. rmsd 3.04096e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12798999 vol min/aver 0.311! load imb.: force 10.1% pme mesh/force 1.133 Step Time 12799000 25598.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50547e+03 2.42824e+04 1.78155e+04 1.79533e+02 3.50857e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62142e+04 -2.25648e+03 -2.59151e+05 6.46623e+02 -1.44255e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55940e+04 -8.86613e+04 3.99959e+05 2.97571e+02 8.40417e+01 Constr. rmsd 2.99891e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12799999 vol min/aver 0.324! load imb.: force 11.4% pme mesh/force 1.142 Step Time 12800000 25600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46241e+03 2.41141e+04 1.79192e+04 1.66734e+02 3.39785e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59284e+04 -2.49124e+03 -2.58912e+05 6.18213e+02 -1.44796e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55202e+04 -8.92759e+04 4.00071e+05 2.97176e+02 3.93765e+02 Constr. rmsd 3.04088e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12800999 vol min/aver 0.329! load imb.: force 11.2% pme mesh/force 1.147 Step Time 12801000 25602.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47254e+03 2.44283e+04 1.79029e+04 1.97597e+02 3.44772e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59272e+04 -2.29397e+03 -2.58507e+05 6.08450e+02 -1.43816e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56180e+04 -8.81979e+04 3.99915e+05 2.97699e+02 -1.26272e+02 Constr. rmsd 3.00811e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12801999 vol min/aver 0.335! load imb.: force 11.4% pme mesh/force 1.164 Step Time 12802000 25604.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43561e+03 2.36626e+04 1.80377e+04 1.67938e+02 3.59376e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62343e+04 -2.45222e+03 -2.58977e+05 6.51118e+02 -1.44647e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53842e+04 -8.92624e+04 4.00008e+05 2.96448e+02 5.87213e+01 Constr. rmsd 3.00747e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 12802999 vol min/aver 0.322! load imb.: force 13.1% pme mesh/force 1.182 Step Time 12803000 25606.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52067e+03 2.40486e+04 1.79545e+04 2.22306e+02 3.37921e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58852e+04 -2.37301e+03 -2.58655e+05 5.77857e+02 -1.44439e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48962e+04 -8.95430e+04 3.99973e+05 2.93836e+02 -1.82771e+02 Constr. rmsd 2.99732e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12803999 vol min/aver 0.331! load imb.: force 9.9% pme mesh/force 1.118 Step Time 12804000 25608.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61283e+03 2.42723e+04 1.80087e+04 2.03586e+02 3.36785e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58908e+04 -2.32525e+03 -2.58938e+05 6.26869e+02 -1.44280e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50905e+04 -8.91900e+04 3.99961e+05 2.94876e+02 5.98155e+01 Constr. rmsd 3.11457e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12804999 vol min/aver 0.328! load imb.: force 12.2% pme mesh/force 1.130 Step Time 12805000 25610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33611e+03 2.41232e+04 1.79965e+04 1.88822e+02 3.55124e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59050e+04 -2.28678e+03 -2.58820e+05 6.37614e+02 -1.44368e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59022e+04 -8.84663e+04 3.99977e+05 2.99220e+02 5.69671e+01 Constr. rmsd 2.94537e-06 DD step 12805999 vol min/aver 0.328 load imb.: force 11.1% pme mesh/force 1.130 Step Time 12806000 25612.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36452e+03 2.41956e+04 1.79946e+04 1.87718e+02 3.50637e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60677e+04 -2.55279e+03 -2.58320e+05 6.34118e+02 -1.43922e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47055e+04 -8.92168e+04 4.00148e+05 2.92815e+02 -4.50980e+01 Constr. rmsd 2.93236e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12806999 vol min/aver 0.330! load imb.: force 10.9% pme mesh/force 1.108 Step Time 12807000 25614.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68719e+03 2.42999e+04 1.80169e+04 1.73638e+02 3.39395e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61758e+04 -1.97938e+03 -2.59267e+05 6.20944e+02 -1.43878e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55492e+04 -8.83292e+04 4.00271e+05 2.97331e+02 -2.38469e+02 Constr. rmsd 3.10239e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12807999 vol min/aver 0.315! load imb.: force 9.9% pme mesh/force 1.159 Step Time 12808000 25616.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61597e+03 2.45167e+04 1.80634e+04 2.09796e+02 3.39831e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57948e+04 -2.04615e+03 -2.58771e+05 6.34275e+02 -1.43584e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55581e+04 -8.80254e+04 4.00224e+05 2.97379e+02 1.59263e+02 Constr. rmsd 3.02497e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 12808999 vol min/aver 0.322! load imb.: force 13.1% pme mesh/force 1.196 Step Time 12809000 25618.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47167e+03 2.44046e+04 1.80732e+04 1.89290e+02 3.54189e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62327e+04 -2.03420e+03 -2.59302e+05 6.00426e+02 -1.43823e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51842e+04 -8.86385e+04 4.00339e+05 2.95377e+02 3.97771e+02 Constr. rmsd 2.95757e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12809999 vol min/aver 0.318! load imb.: force 11.2% pme mesh/force 1.135 Step Time 12810000 25620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54832e+03 2.42142e+04 1.80340e+04 1.78502e+02 3.47679e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60745e+04 -1.47245e+03 -2.59913e+05 6.88112e+02 -1.44171e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56794e+04 -8.84914e+04 4.00173e+05 2.98028e+02 1.19670e+02 Constr. rmsd 3.12105e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12810999 vol min/aver 0.318! load imb.: force 11.0% pme mesh/force 1.105 Step Time 12811000 25622.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61589e+03 2.45048e+04 1.80000e+04 1.85170e+02 3.36748e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59059e+04 -2.42575e+03 -2.58124e+05 5.81857e+02 -1.43389e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56728e+04 -8.77160e+04 4.00321e+05 2.97993e+02 1.49859e+02 Constr. rmsd 3.02026e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12811999 vol min/aver 0.317! load imb.: force 8.6% pme mesh/force 1.158 Step Time 12812000 25624.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.75378e+03 2.42127e+04 1.78606e+04 2.13722e+02 3.49220e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62296e+04 -2.37362e+03 -2.58445e+05 6.36853e+02 -1.43419e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52080e+04 -8.82115e+04 4.00305e+05 2.95505e+02 -6.17533e+01 Constr. rmsd 2.97076e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12812999 vol min/aver 0.327! load imb.: force 9.9% pme mesh/force 1.120 Step Time 12813000 25626.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51353e+03 2.45823e+04 1.80174e+04 2.01954e+02 3.35537e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59641e+04 -1.90014e+03 -2.59695e+05 6.06950e+02 -1.44353e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53201e+04 -8.90331e+04 4.00400e+05 2.96105e+02 -3.14243e+01 Constr. rmsd 3.02374e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12813999 vol min/aver 0.344! load imb.: force 9.9% pme mesh/force 1.169 Step Time 12814000 25628.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43095e+03 2.38649e+04 1.79754e+04 1.93883e+02 3.46209e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60493e+04 -2.15262e+03 -2.59391e+05 6.16397e+02 -1.44951e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53735e+04 -8.95771e+04 4.00440e+05 2.96391e+02 -4.98163e+00 Constr. rmsd 2.97497e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12814999 vol min/aver 0.330! load imb.: force 11.7% pme mesh/force 1.124 Step Time 12815000 25630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28186e+03 2.42525e+04 1.79421e+04 1.66414e+02 3.43705e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61975e+04 -2.00756e+03 -2.59565e+05 6.34430e+02 -1.44661e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48975e+04 -8.97632e+04 4.00574e+05 2.93843e+02 -1.35677e+02 Constr. rmsd 2.96615e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12815999 vol min/aver 0.314! load imb.: force 11.8% pme mesh/force 1.147 Step Time 12816000 25632.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49561e+03 2.43837e+04 1.80328e+04 1.85351e+02 3.37212e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59141e+04 -2.43417e+03 -2.58205e+05 6.22606e+02 -1.43632e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51728e+04 -8.84596e+04 4.00642e+05 2.95317e+02 -1.28582e+02 Constr. rmsd 2.96833e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12816999 vol min/aver 0.324! load imb.: force 11.1% pme mesh/force 1.175 Step Time 12817000 25634.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43518e+03 2.41690e+04 1.79318e+04 1.87189e+02 3.48131e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61349e+04 -1.67772e+03 -2.59855e+05 6.10541e+02 -1.44582e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56695e+04 -8.89129e+04 4.00348e+05 2.97975e+02 1.41245e+02 Constr. rmsd 3.04733e-06 DD step 12817999 vol min/aver 0.318 load imb.: force 8.6% pme mesh/force 1.121 Step Time 12818000 25636.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45475e+03 2.45200e+04 1.80109e+04 2.03368e+02 3.36743e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62204e+04 -2.37296e+03 -2.58515e+05 6.27850e+02 -1.43483e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55668e+04 -8.79163e+04 4.00464e+05 2.97426e+02 1.46935e+02 Constr. rmsd 2.99546e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12818999 vol min/aver 0.320! load imb.: force 12.5% pme mesh/force 1.101 Step Time 12819000 25638.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59309e+03 2.45789e+04 1.78952e+04 1.93347e+02 3.48204e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62532e+04 -2.05918e+03 -2.58869e+05 6.28183e+02 -1.43305e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61273e+04 -8.71773e+04 4.00564e+05 3.00426e+02 -1.24591e+02 Constr. rmsd 3.13325e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12819999 vol min/aver 0.334! load imb.: force 10.0% pme mesh/force 1.144 Step Time 12820000 25640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39626e+03 2.43297e+04 1.80277e+04 2.16236e+02 3.47111e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59537e+04 -2.65980e+03 -2.58219e+05 6.41190e+02 -1.43843e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50197e+04 -8.88231e+04 4.00591e+05 2.94497e+02 -1.42522e+02 Constr. rmsd 2.99809e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12820999 vol min/aver 0.342! load imb.: force 9.1% pme mesh/force 1.120 Step Time 12821000 25642.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46292e+03 2.42334e+04 1.79965e+04 2.04510e+02 3.40960e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60006e+04 -2.22316e+03 -2.59135e+05 5.98493e+02 -1.44452e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55768e+04 -8.88752e+04 4.00748e+05 2.97479e+02 -6.38901e+01 Constr. rmsd 3.05872e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12821999 vol min/aver 0.336! load imb.: force 9.8% pme mesh/force 1.139 Step Time 12822000 25644.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23225e+03 2.40603e+04 1.80368e+04 1.93851e+02 3.45754e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58523e+04 -2.70262e+03 -2.58690e+05 6.27961e+02 -1.44931e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50352e+04 -8.98960e+04 4.00796e+05 2.94580e+02 2.70986e+02 Constr. rmsd 3.02932e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12822999 vol min/aver 0.319! load imb.: force 11.0% pme mesh/force 1.120 Step Time 12823000 25646.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58070e+03 2.47996e+04 1.81661e+04 1.94947e+02 3.39654e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57144e+04 -1.63354e+03 -2.59212e+05 6.31877e+02 -1.43361e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51334e+04 -8.82279e+04 4.00937e+05 2.95105e+02 3.22098e+02 Constr. rmsd 3.09121e-06 DD step 12823999 vol min/aver 0.309 load imb.: force 9.1% pme mesh/force 1.145 Step Time 12824000 25648.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44012e+03 2.45035e+04 1.81813e+04 1.89055e+02 3.48317e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56850e+04 -2.42987e+03 -2.58656e+05 6.19498e+02 -1.43984e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56471e+04 -8.83372e+04 4.01074e+05 2.97855e+02 3.76982e+02 Constr. rmsd 3.00797e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12824999 vol min/aver 0.304! load imb.: force 10.2% pme mesh/force 1.154 Step Time 12825000 25650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50126e+03 2.43967e+04 1.80212e+04 2.13611e+02 3.40609e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56159e+04 -2.32794e+03 -2.58230e+05 6.62101e+02 -1.43741e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51643e+04 -8.85772e+04 4.00895e+05 2.95271e+02 -1.92150e+02 Constr. rmsd 2.98763e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12825999 vol min/aver 0.332! load imb.: force 9.9% pme mesh/force 1.093 Step Time 12826000 25652.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53313e+03 2.45759e+04 1.79149e+04 1.93088e+02 3.47681e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57955e+04 -2.95162e+03 -2.58193e+05 6.06141e+02 -1.44049e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61279e+04 -8.79214e+04 4.00981e+05 3.00429e+02 -1.23337e+02 Constr. rmsd 3.07187e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12826999 vol min/aver 0.326! load imb.: force 11.4% pme mesh/force 1.132 Step Time 12827000 25654.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56184e+03 2.44236e+04 1.81097e+04 1.96298e+02 3.53069e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58426e+04 -2.83931e+03 -2.58373e+05 6.42317e+02 -1.43906e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60878e+04 -8.78178e+04 4.01142e+05 3.00214e+02 1.21731e+02 Constr. rmsd 3.03632e-06 DD step 12827999 vol min/aver 0.301 load imb.: force 11.8% pme mesh/force 1.163 Step Time 12828000 25656.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44465e+03 2.48238e+04 1.81331e+04 2.31006e+02 3.57313e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59658e+04 -2.59393e+03 -2.57899e+05 6.18616e+02 -1.42703e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61588e+04 -8.65439e+04 4.01110e+05 3.00594e+02 4.35423e+02 Constr. rmsd 3.02536e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12828999 vol min/aver 0.332! load imb.: force 9.1% pme mesh/force 1.125 Step Time 12829000 25658.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64489e+03 2.45617e+04 1.80198e+04 1.95739e+02 3.40807e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58545e+04 -1.85443e+03 -2.58797e+05 6.31275e+02 -1.43336e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51811e+04 -8.81546e+04 4.01180e+05 2.95361e+02 4.41454e+02 Constr. rmsd 2.98914e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12829999 vol min/aver 0.305! load imb.: force 11.1% pme mesh/force 1.173 Step Time 12830000 25660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52180e+03 2.43122e+04 1.79583e+04 2.18409e+02 3.47143e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59049e+04 -2.20497e+03 -2.59115e+05 5.71098e+02 -1.44361e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52848e+04 -8.90765e+04 4.01158e+05 2.95916e+02 3.09241e+02 Constr. rmsd 3.11812e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 12830999 vol min/aver 0.301! load imb.: force 11.6% pme mesh/force 1.086 Step Time 12831000 25662.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43340e+03 2.43546e+04 1.80429e+04 1.91948e+02 3.42831e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60076e+04 -2.31686e+03 -2.58865e+05 6.14990e+02 -1.44108e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55170e+04 -8.85911e+04 4.01153e+05 2.97159e+02 -3.43868e+02 Constr. rmsd 3.14914e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 12831999 vol min/aver 0.332! load imb.: force 10.1% pme mesh/force 1.079 Step Time 12832000 25664.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45648e+03 2.43369e+04 1.80515e+04 1.90544e+02 3.52395e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59704e+04 -2.08592e+03 -2.60276e+05 6.51532e+02 -1.45180e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50534e+04 -9.01271e+04 4.01274e+05 2.94678e+02 -2.95826e+02 Constr. rmsd 2.92966e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12832999 vol min/aver 0.340! load imb.: force 10.3% pme mesh/force 1.111 Step Time 12833000 25666.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50920e+03 2.42382e+04 1.78851e+04 2.15517e+02 3.49972e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61871e+04 -1.25758e+03 -2.60391e+05 6.30384e+02 -1.44483e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45347e+04 -8.99486e+04 4.01429e+05 2.91901e+02 6.25442e+02 Constr. rmsd 2.89343e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12833999 vol min/aver 0.341! load imb.: force 15.7% pme mesh/force 1.144 Step Time 12834000 25668.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42126e+03 2.43471e+04 1.79875e+04 1.88143e+02 3.36775e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57636e+04 -2.14060e+03 -2.59422e+05 6.40159e+02 -1.44847e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45659e+04 -9.02815e+04 4.01398e+05 2.92068e+02 1.51443e+02 Constr. rmsd 3.03293e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12834999 vol min/aver 0.319! load imb.: force 12.3% pme mesh/force 1.092 Step Time 12835000 25670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42592e+03 2.42898e+04 1.79693e+04 1.99727e+02 3.37933e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58086e+04 -1.85907e+03 -2.60110e+05 6.23139e+02 -1.45274e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54705e+04 -8.98032e+04 4.01513e+05 2.96910e+02 1.25307e+02 Constr. rmsd 2.92447e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12835999 vol min/aver 0.310! load imb.: force 10.9% pme mesh/force 1.095 Step Time 12836000 25672.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54054e+03 2.43232e+04 1.80588e+04 2.38557e+02 3.37771e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61392e+04 -2.41689e+03 -2.59297e+05 6.02358e+02 -1.44433e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51759e+04 -8.92572e+04 4.01366e+05 2.95333e+02 4.03196e+01 Constr. rmsd 2.96536e-06 DD step 12836999 vol min/aver 0.319 load imb.: force 12.2% pme mesh/force 1.108 Step Time 12837000 25674.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51369e+03 2.45363e+04 1.80463e+04 1.49896e+02 3.32583e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57532e+04 -2.40754e+03 -2.58668e+05 6.00051e+02 -1.44150e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50400e+04 -8.91097e+04 4.01502e+05 2.94605e+02 1.14081e+02 Constr. rmsd 3.04290e-06 DD step 12837999 vol min/aver 0.305 load imb.: force 12.2% pme mesh/force 1.092 Step Time 12838000 25676.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37658e+03 2.44392e+04 1.81736e+04 1.67986e+02 3.49002e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58808e+04 -1.82174e+03 -2.60090e+05 6.28332e+02 -1.44755e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57810e+04 -8.89743e+04 4.01577e+05 2.98572e+02 3.33341e+02 Constr. rmsd 2.98073e-06 DD step 12838999 vol min/aver 0.319 load imb.: force 10.3% pme mesh/force 1.124 Step Time 12839000 25678.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44509e+03 2.42959e+04 1.80973e+04 1.70658e+02 3.39528e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58169e+04 -2.55971e+03 -2.58404e+05 6.13345e+02 -1.44129e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52797e+04 -8.88495e+04 4.01495e+05 2.95889e+02 7.78766e+01 Constr. rmsd 2.98952e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12839999 vol min/aver 0.327! load imb.: force 13.0% pme mesh/force 1.123 Step Time 12840000 25680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42413e+03 2.45153e+04 1.79811e+04 1.67157e+02 3.47186e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59856e+04 -2.25678e+03 -2.58666e+05 6.22268e+02 -1.43755e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59058e+04 -8.78493e+04 4.01518e+05 2.99240e+02 1.81156e+02 Constr. rmsd 3.01884e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12840999 vol min/aver 0.331! load imb.: force 13.3% pme mesh/force 1.131 Step Time 12841000 25682.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46206e+03 2.45971e+04 1.80758e+04 1.88717e+02 3.35166e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61213e+04 -3.07781e+03 -2.57148e+05 6.37111e+02 -1.42792e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55655e+04 -8.72265e+04 4.01487e+05 2.97419e+02 -1.51542e+02 Constr. rmsd 3.15668e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12841999 vol min/aver 0.330! load imb.: force 13.4% pme mesh/force 1.173 Step Time 12842000 25684.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53187e+03 2.46498e+04 1.80176e+04 2.10589e+02 3.38967e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61309e+04 -2.51842e+03 -2.58134e+05 6.57576e+02 -1.43064e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55536e+04 -8.75106e+04 4.01506e+05 2.97355e+02 2.97846e+02 Constr. rmsd 3.07047e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12842999 vol min/aver 0.330! load imb.: force 10.5% pme mesh/force 1.154 Step Time 12843000 25686.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32365e+03 2.46675e+04 1.81339e+04 1.82882e+02 3.35174e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59049e+04 -2.54869e+03 -2.58411e+05 6.28382e+02 -1.43767e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47619e+04 -8.90052e+04 4.01454e+05 2.93117e+02 -8.60532e+01 Constr. rmsd 3.01683e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12843999 vol min/aver 0.325! load imb.: force 13.4% pme mesh/force 1.078 Step Time 12844000 25688.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51838e+03 2.43000e+04 1.80138e+04 1.77925e+02 3.47257e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61314e+04 -2.35722e+03 -2.59332e+05 6.32157e+02 -1.44442e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47991e+04 -8.96434e+04 4.01664e+05 2.93316e+02 -2.31416e+02 Constr. rmsd 2.96298e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12844999 vol min/aver 0.309! load imb.: force 10.8% pme mesh/force 1.165 Step Time 12845000 25690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36344e+03 2.44117e+04 1.80753e+04 1.90506e+02 3.43688e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59663e+04 -2.44668e+03 -2.58833e+05 5.95419e+02 -1.44240e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52991e+04 -8.89408e+04 4.01596e+05 2.95993e+02 -6.81346e+01 Constr. rmsd 2.92160e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12845999 vol min/aver 0.283! load imb.: force 14.9% pme mesh/force 1.119 Step Time 12846000 25692.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42588e+03 2.40781e+04 1.81993e+04 1.72859e+02 3.42622e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60406e+04 -2.43949e+03 -2.59079e+05 5.89861e+02 -1.44586e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53066e+04 -8.92794e+04 4.01666e+05 2.96033e+02 4.65735e+01 Constr. rmsd 2.99864e-06 DD step 12846999 vol min/aver 0.306 load imb.: force 8.7% pme mesh/force 1.138 Step Time 12847000 25694.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36980e+03 2.42338e+04 1.80647e+04 2.26953e+02 3.52716e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61650e+04 -1.99882e+03 -2.59755e+05 6.32452e+02 -1.44534e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44923e+04 -9.00416e+04 4.01661e+05 2.91674e+02 4.13429e+02 Constr. rmsd 2.80421e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12847999 vol min/aver 0.311! load imb.: force 12.6% pme mesh/force 1.145 Step Time 12848000 25696.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42429e+03 2.44467e+04 1.79395e+04 2.10151e+02 3.46514e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62492e+04 -2.85883e+03 -2.59114e+05 6.31155e+02 -1.44607e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54858e+04 -8.91210e+04 4.01725e+05 2.96992e+02 -3.66785e+02 Constr. rmsd 2.96902e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12848999 vol min/aver 0.308! load imb.: force 11.3% pme mesh/force 1.099 Step Time 12849000 25698.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49751e+03 2.47578e+04 1.79930e+04 2.00257e+02 3.40270e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60752e+04 -1.44374e+03 -2.59347e+05 6.88932e+02 -1.43175e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53292e+04 -8.78457e+04 4.01804e+05 2.96154e+02 1.56505e+02 Constr. rmsd 2.93105e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12849999 vol min/aver 0.307! load imb.: force 12.4% pme mesh/force 1.082 Step Time 12850000 25700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49707e+03 2.45142e+04 1.79419e+04 1.81669e+02 3.39007e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61191e+04 -2.29288e+03 -2.58817e+05 6.45682e+02 -1.43820e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59232e+04 -8.78967e+04 4.01745e+05 2.99333e+02 -3.88048e+02 Constr. rmsd 3.07491e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12850999 vol min/aver 0.329! load imb.: force 10.5% pme mesh/force 1.127 Step Time 12851000 25702.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66013e+03 2.44716e+04 1.80488e+04 2.04889e+02 3.43874e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59259e+04 -2.06884e+03 -2.58786e+05 6.40742e+02 -1.43464e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55836e+04 -8.78807e+04 4.01667e+05 2.97516e+02 4.09738e+01 Constr. rmsd 3.02904e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12851999 vol min/aver 0.319! load imb.: force 11.1% pme mesh/force 1.143 Step Time 12852000 25704.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36849e+03 2.45223e+04 1.79590e+04 2.41658e+02 3.32086e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58510e+04 -2.41073e+03 -2.57394e+05 6.41216e+02 -1.42900e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45531e+04 -8.83472e+04 4.01740e+05 2.92000e+02 -2.35613e+02 Constr. rmsd 2.91246e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12852999 vol min/aver 0.320! load imb.: force 14.8% pme mesh/force 1.112 Step Time 12853000 25706.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46257e+03 2.45173e+04 1.80801e+04 2.30304e+02 3.45743e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58199e+04 -1.84139e+03 -2.58667e+05 6.07375e+02 -1.43334e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48879e+04 -8.84460e+04 4.01861e+05 2.93792e+02 3.48165e+02 Constr. rmsd 2.92813e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 12853999 vol min/aver 0.301! load imb.: force 12.0% pme mesh/force 1.091 Step Time 12854000 25708.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42049e+03 2.44425e+04 1.81598e+04 1.98164e+02 3.44204e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56505e+04 -1.57496e+03 -2.59048e+05 6.15043e+02 -1.43694e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52290e+04 -8.84650e+04 4.01821e+05 2.95617e+02 2.68674e+02 Constr. rmsd 2.96904e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12854999 vol min/aver 0.326! load imb.: force 10.9% pme mesh/force 1.128 Step Time 12855000 25710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51520e+03 2.44153e+04 1.81763e+04 1.94023e+02 3.45685e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59499e+04 -1.91443e+03 -2.58632e+05 6.15401e+02 -1.43224e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42231e+04 -8.90008e+04 4.01889e+05 2.90233e+02 7.39192e+01 Constr. rmsd 2.93524e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12855999 vol min/aver 0.329! load imb.: force 10.6% pme mesh/force 1.087 Step Time 12856000 25712.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49264e+03 2.43075e+04 1.81667e+04 1.77206e+02 3.36369e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59194e+04 -2.47380e+03 -2.58528e+05 6.31528e+02 -1.43944e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60284e+04 -8.79152e+04 4.01982e+05 2.99896e+02 -5.78940e+01 Constr. rmsd 3.09290e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12856999 vol min/aver 0.323! load imb.: force 8.3% pme mesh/force 1.071 Step Time 12857000 25714.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35366e+03 2.43759e+04 1.82256e+04 1.91762e+02 3.42295e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60455e+04 -1.93841e+03 -2.58922e+05 5.78601e+02 -1.43666e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55031e+04 -8.81631e+04 4.02153e+05 2.97085e+02 1.32055e+02 Constr. rmsd 3.01847e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12857999 vol min/aver 0.332! load imb.: force 10.8% pme mesh/force 1.079 Step Time 12858000 25716.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34329e+03 2.42231e+04 1.79529e+04 1.69212e+02 3.42320e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58531e+04 -2.16844e+03 -2.59721e+05 6.27640e+02 -1.45297e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44484e+04 -9.08482e+04 4.02177e+05 2.91439e+02 1.43203e+02 Constr. rmsd 2.87532e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12858999 vol min/aver 0.319! load imb.: force 8.2% pme mesh/force 1.059 Step Time 12859000 25718.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38208e+03 2.42458e+04 1.81299e+04 1.25306e+02 3.47835e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61353e+04 -2.41697e+03 -2.59495e+05 6.38612e+02 -1.44777e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45785e+04 -9.01982e+04 4.02300e+05 2.92136e+02 1.59163e+02 Constr. rmsd 2.93029e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12859999 vol min/aver 0.323! load imb.: force 17.2% pme mesh/force 1.082 Step Time 12860000 25720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55695e+03 2.40106e+04 1.82700e+04 1.76228e+02 3.52627e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60973e+04 -2.24747e+03 -2.59680e+05 5.96720e+02 -1.44693e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52611e+04 -8.94319e+04 4.02411e+05 2.95789e+02 1.86026e+02 Constr. rmsd 2.94475e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12860999 vol min/aver 0.337! load imb.: force 9.4% pme mesh/force 1.077 Step Time 12861000 25722.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39911e+03 2.44493e+04 1.81730e+04 1.79268e+02 3.49458e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60922e+04 -2.71490e+03 -2.59384e+05 5.97180e+02 -1.44714e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51669e+04 -8.95470e+04 4.02469e+05 2.95285e+02 -2.45328e+02 Constr. rmsd 2.95745e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12861999 vol min/aver 0.342! load imb.: force 11.0% pme mesh/force 1.115 Step Time 12862000 25724.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52413e+03 2.39707e+04 1.80420e+04 1.70099e+02 3.57665e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61868e+04 -2.16868e+03 -2.60562e+05 5.74651e+02 -1.45686e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46126e+04 -9.10732e+04 4.02412e+05 2.92318e+02 2.50851e+02 Constr. rmsd 2.87951e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12862999 vol min/aver 0.351! load imb.: force 10.2% pme mesh/force 1.079 Step Time 12863000 25726.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56075e+03 2.42003e+04 1.81413e+04 1.88582e+02 3.47524e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60477e+04 -1.83551e+03 -2.59702e+05 6.66503e+02 -1.44258e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50355e+04 -8.92221e+04 4.02364e+05 2.94582e+02 3.41571e+02 Constr. rmsd 3.04436e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12863999 vol min/aver 0.321! load imb.: force 9.7% pme mesh/force 1.050 Step Time 12864000 25728.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69204e+03 2.44631e+04 1.81125e+04 2.16617e+02 3.45906e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61657e+04 -1.80532e+03 -2.59882e+05 6.30479e+02 -1.43948e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46358e+04 -8.93118e+04 4.02359e+05 2.92442e+02 2.57668e+02 Constr. rmsd 3.01275e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12864999 vol min/aver 0.326! load imb.: force 11.3% pme mesh/force 1.096 Step Time 12865000 25730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45933e+03 2.40625e+04 1.79133e+04 2.06397e+02 3.38230e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59170e+04 -2.34699e+03 -2.59544e+05 6.49073e+02 -1.45301e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55783e+04 -8.97224e+04 4.02360e+05 2.97487e+02 -3.63451e+01 Constr. rmsd 2.85792e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12865999 vol min/aver 0.337! load imb.: force 11.9% pme mesh/force 1.079 Step Time 12866000 25732.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42281e+03 2.43855e+04 1.80936e+04 1.99595e+02 3.43435e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59733e+04 -2.26208e+03 -2.58264e+05 6.29247e+02 -1.43387e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57202e+04 -8.76673e+04 4.02465e+05 2.98246e+02 2.97087e+02 Constr. rmsd 3.09014e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12866999 vol min/aver 0.328! load imb.: force 11.9% pme mesh/force 1.105 Step Time 12867000 25734.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47190e+03 2.40874e+04 1.80205e+04 1.78185e+02 3.46707e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59377e+04 -2.07553e+03 -2.58839e+05 6.27417e+02 -1.44124e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54842e+04 -8.86403e+04 4.02457e+05 2.96983e+02 6.04820e+02 Constr. rmsd 2.93306e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12867999 vol min/aver 0.319! load imb.: force 12.1% pme mesh/force 1.074 Step Time 12868000 25736.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55640e+03 2.41068e+04 1.79747e+04 1.54183e+02 3.33867e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58014e+04 -2.76418e+03 -2.57900e+05 6.11906e+02 -1.44120e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57135e+04 -8.84069e+04 4.02472e+05 2.98211e+02 -2.81574e+02 Constr. rmsd 2.99097e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12868999 vol min/aver 0.339! load imb.: force 9.8% pme mesh/force 1.096 Step Time 12869000 25738.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58013e+03 2.43756e+04 1.79292e+04 1.76924e+02 3.49115e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60549e+04 -2.60662e+03 -2.58493e+05 6.33333e+02 -1.43859e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56306e+04 -8.82281e+04 4.02403e+05 2.97767e+02 -2.90862e+02 Constr. rmsd 3.08495e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12869999 vol min/aver 0.341! load imb.: force 10.5% pme mesh/force 1.100 Step Time 12870000 25740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46732e+03 2.43538e+04 1.79390e+04 1.84317e+02 3.33277e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62116e+04 -1.66710e+03 -2.58871e+05 6.20875e+02 -1.43429e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53535e+04 -8.80751e+04 4.02278e+05 2.96284e+02 -4.40158e+01 Constr. rmsd 3.03172e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12870999 vol min/aver 0.339! load imb.: force 9.9% pme mesh/force 1.065 Step Time 12871000 25742.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52441e+03 2.45046e+04 1.80915e+04 1.84007e+02 3.41456e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63311e+04 -2.35213e+03 -2.57935e+05 5.90394e+02 -1.42646e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63711e+04 -8.62752e+04 4.02389e+05 3.01731e+02 -8.62849e+01 Constr. rmsd 3.04626e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12871999 vol min/aver 0.332! load imb.: force 13.4% pme mesh/force 1.121 Step Time 12872000 25744.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66816e+03 2.46613e+04 1.79247e+04 1.98618e+02 3.42554e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62535e+04 -1.49394e+03 -2.58786e+05 6.34801e+02 -1.42513e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53195e+04 -8.71938e+04 4.02339e+05 2.96102e+02 2.82192e+02 Constr. rmsd 3.00593e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12872999 vol min/aver 0.335! load imb.: force 9.9% pme mesh/force 1.106 Step Time 12873000 25746.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55088e+03 2.44596e+04 1.81891e+04 1.84146e+02 3.48721e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61147e+04 -2.94245e+03 -2.57929e+05 6.22723e+02 -1.43263e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49563e+04 -8.83064e+04 4.02427e+05 2.94158e+02 -5.84188e+02 Constr. rmsd 3.01079e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12873999 vol min/aver 0.325! load imb.: force 14.2% pme mesh/force 1.116 Step Time 12874000 25748.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38147e+03 2.43422e+04 1.78791e+04 1.68261e+02 3.41030e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58161e+04 -2.05138e+03 -2.59346e+05 6.17528e+02 -1.44782e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57268e+04 -8.90556e+04 4.02432e+05 2.98282e+02 -2.08771e+02 Constr. rmsd 2.96875e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12874999 vol min/aver 0.333! load imb.: force 10.0% pme mesh/force 1.113 Step Time 12875000 25750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44147e+03 2.44761e+04 1.81499e+04 1.65902e+02 3.51168e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61144e+04 -2.37306e+03 -2.58340e+05 6.63566e+02 -1.43190e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56580e+04 -8.75318e+04 4.02527e+05 2.97913e+02 3.98144e+02 Constr. rmsd 3.03709e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12875999 vol min/aver 0.329! load imb.: force 12.2% pme mesh/force 1.060 Step Time 12876000 25752.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63883e+03 2.45062e+04 1.79217e+04 1.84805e+02 3.39404e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60346e+04 -1.80201e+03 -2.59537e+05 6.75807e+02 -1.43983e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49542e+04 -8.90285e+04 4.02631e+05 2.94147e+02 4.55673e+01 Constr. rmsd 2.97193e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12876999 vol min/aver 0.331! load imb.: force 9.6% pme mesh/force 1.118 Step Time 12877000 25754.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.19945e+03 2.40037e+04 1.80327e+04 2.04344e+02 3.54239e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61222e+04 -1.52173e+03 -2.59944e+05 5.99991e+02 -1.44761e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51553e+04 -8.96054e+04 4.02737e+05 2.95223e+02 1.25666e+01 Constr. rmsd 2.96733e-06 DD step 12877999 vol min/aver 0.337 load imb.: force 9.4% pme mesh/force 1.111 Step Time 12878000 25756.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43171e+03 2.44687e+04 1.79866e+04 1.96263e+02 3.38744e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59184e+04 -2.15166e+03 -2.59389e+05 6.26303e+02 -1.44525e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52147e+04 -8.93104e+04 4.02826e+05 2.95541e+02 -1.67055e+02 Constr. rmsd 3.04847e-06 DD step 12878999 vol min/aver 0.317 load imb.: force 10.3% pme mesh/force 1.070 Step Time 12879000 25758.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41271e+03 2.42649e+04 1.79337e+04 1.68933e+02 3.45514e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60671e+04 -1.83240e+03 -2.60260e+05 6.09964e+02 -1.45180e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49966e+04 -9.01836e+04 4.02918e+05 2.94374e+02 4.26840e+02 Constr. rmsd 2.92491e-06 DD step 12879999 vol min/aver 0.313 load imb.: force 10.3% pme mesh/force 1.103 Step Time 12880000 25760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45914e+03 2.45538e+04 1.79919e+04 2.04857e+02 3.37348e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61728e+04 -2.20714e+03 -2.59371e+05 6.10817e+02 -1.44212e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52910e+04 -8.89208e+04 4.03006e+05 2.95949e+02 -1.79536e+02 Constr. rmsd 2.99746e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12880999 vol min/aver 0.345! load imb.: force 8.5% pme mesh/force 1.135 Step Time 12881000 25762.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64080e+03 2.40788e+04 1.80147e+04 1.57754e+02 3.38642e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62076e+04 -1.82370e+03 -2.59790e+05 5.89806e+02 -1.44538e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56886e+04 -8.88494e+04 4.03015e+05 2.98077e+02 1.87812e+02 Constr. rmsd 2.97018e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12881999 vol min/aver 0.322! load imb.: force 14.7% pme mesh/force 1.050 Step Time 12882000 25764.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58688e+03 2.46168e+04 1.80205e+04 1.88608e+02 3.40195e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61277e+04 -1.91842e+03 -2.60147e+05 6.63445e+02 -1.44460e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51106e+04 -8.93493e+04 4.03064e+05 2.94983e+02 4.34637e+00 Constr. rmsd 3.06485e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12882999 vol min/aver 0.330! load imb.: force 12.3% pme mesh/force 1.132 Step Time 12883000 25766.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29552e+03 2.44144e+04 1.81091e+04 1.92427e+02 3.42050e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59000e+04 -2.46602e+03 -2.59192e+05 6.61432e+02 -1.44665e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46597e+04 -9.00051e+04 4.03117e+05 2.92570e+02 6.14725e+01 Constr. rmsd 2.93587e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12883999 vol min/aver 0.340! load imb.: force 11.6% pme mesh/force 1.116 Step Time 12884000 25768.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40438e+03 2.43517e+04 1.80769e+04 1.83073e+02 3.43117e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61707e+04 -2.44378e+03 -2.59587e+05 6.46354e+02 -1.44767e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43912e+04 -9.03753e+04 4.03196e+05 2.91133e+02 -4.15128e+01 Constr. rmsd 3.08499e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12884999 vol min/aver 0.335! load imb.: force 11.4% pme mesh/force 1.113 Step Time 12885000 25770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47909e+03 2.45191e+04 1.82233e+04 1.64100e+02 3.39023e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59495e+04 -3.19764e+03 -2.58124e+05 6.07853e+02 -1.43988e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50224e+04 -8.89659e+04 4.03243e+05 2.94511e+02 -1.04886e+02 Constr. rmsd 3.00155e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12885999 vol min/aver 0.305! load imb.: force 9.8% pme mesh/force 1.121 Step Time 12886000 25772.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.74409e+03 2.39315e+04 1.80013e+04 2.04746e+02 3.44342e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62373e+04 -3.01312e+03 -2.58349e+05 6.40153e+02 -1.44159e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55160e+04 -8.86432e+04 4.03378e+05 2.97154e+02 4.95111e+02 Constr. rmsd 3.00182e-06 DD step 12886999 vol min/aver 0.317 load imb.: force 12.6% pme mesh/force 1.083 Step Time 12887000 25774.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57957e+03 2.37342e+04 1.79922e+04 2.32025e+02 3.53336e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62882e+04 -2.28231e+03 -2.59828e+05 6.21383e+02 -1.45129e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47780e+04 -9.03511e+04 4.03438e+05 2.93203e+02 -2.38629e+02 Constr. rmsd 2.94291e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12887999 vol min/aver 0.313! load imb.: force 11.1% pme mesh/force 1.126 Step Time 12888000 25776.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45392e+03 2.43130e+04 1.78946e+04 2.00982e+02 3.46160e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62418e+04 -2.84322e+03 -2.58857e+05 6.37042e+02 -1.44498e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53786e+04 -8.91192e+04 4.03442e+05 2.96418e+02 -3.77234e+02 Constr. rmsd 2.98303e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12888999 vol min/aver 0.299! load imb.: force 12.8% pme mesh/force 1.047 Step Time 12889000 25778.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41602e+03 2.44689e+04 1.82585e+04 1.51462e+02 3.45104e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59970e+04 -2.28436e+03 -2.59195e+05 5.77280e+02 -1.44159e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44917e+04 -8.96676e+04 4.03573e+05 2.91671e+02 3.52361e+02 Constr. rmsd 2.91580e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12889999 vol min/aver 0.321! load imb.: force 9.2% pme mesh/force 1.132 Step Time 12890000 25780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36247e+03 2.43894e+04 1.79769e+04 1.77207e+02 3.44319e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61142e+04 -2.53541e+03 -2.59028e+05 6.45816e+02 -1.44454e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50712e+04 -8.93831e+04 4.03533e+05 2.94773e+02 5.11262e+01 Constr. rmsd 3.00547e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12890999 vol min/aver 0.325! load imb.: force 12.7% pme mesh/force 1.105 Step Time 12891000 25782.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38016e+03 2.46140e+04 1.80288e+04 2.09043e+02 3.36542e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61345e+04 -1.77086e+03 -2.59281e+05 6.39058e+02 -1.43681e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60067e+04 -8.76742e+04 4.03281e+05 2.99780e+02 -1.66565e+02 Constr. rmsd 3.17945e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12891999 vol min/aver 0.324! load imb.: force 11.0% pme mesh/force 1.151 Step Time 12892000 25784.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59194e+03 2.46098e+04 1.78306e+04 1.53728e+02 3.41386e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62553e+04 -2.23947e+03 -2.59830e+05 6.39836e+02 -1.44575e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56891e+04 -8.88858e+04 4.03321e+05 2.98080e+02 -4.04343e+01 Constr. rmsd 3.02209e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12892999 vol min/aver 0.319! load imb.: force 13.7% pme mesh/force 1.131 Step Time 12893000 25786.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47146e+03 2.42660e+04 1.80662e+04 1.93657e+02 3.45654e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62274e+04 -2.19459e+03 -2.59057e+05 6.31560e+02 -1.43939e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59077e+04 -8.80312e+04 4.03286e+05 2.99250e+02 -4.48710e+02 Constr. rmsd 3.00117e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12893999 vol min/aver 0.321! load imb.: force 20.3% pme mesh/force 1.026 Step Time 12894000 25788.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49784e+03 2.40510e+04 1.79352e+04 1.88030e+02 3.43244e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60290e+04 -1.94636e+03 -2.58732e+05 6.22298e+02 -1.43922e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48401e+04 -8.90821e+04 4.03272e+05 2.93536e+02 4.95249e+01 Constr. rmsd 3.00629e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12894999 vol min/aver 0.326! load imb.: force 11.1% pme mesh/force 1.125 Step Time 12895000 25790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58129e+03 2.43024e+04 1.79381e+04 1.70642e+02 3.41913e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61633e+04 -1.87254e+03 -2.59486e+05 6.66146e+02 -1.44117e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50809e+04 -8.90362e+04 4.03194e+05 2.94825e+02 -3.81174e+01 Constr. rmsd 3.11233e-06 DD step 12895999 vol min/aver 0.310 load imb.: force 8.7% pme mesh/force 1.125 Step Time 12896000 25792.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50383e+03 2.45517e+04 1.79514e+04 1.87251e+02 3.47042e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61449e+04 -2.57361e+03 -2.58722e+05 6.39779e+02 -1.43847e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55078e+04 -8.83388e+04 4.03373e+05 2.97110e+02 -4.09863e+01 Constr. rmsd 3.04932e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12896999 vol min/aver 0.322! load imb.: force 12.8% pme mesh/force 1.084 Step Time 12897000 25794.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58028e+03 2.45040e+04 1.79488e+04 1.86742e+02 3.50895e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61171e+04 -2.56123e+03 -2.57898e+05 6.60688e+02 -1.42953e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47766e+04 -8.81764e+04 4.03472e+05 2.93196e+02 1.33448e+02 Constr. rmsd 3.14090e-06 DD step 12897999 vol min/aver 0.307 load imb.: force 11.6% pme mesh/force 1.132 Step Time 12898000 25796.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49010e+03 2.47396e+04 1.80854e+04 2.16015e+02 3.31188e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58897e+04 -2.01306e+03 -2.58930e+05 6.76789e+02 -1.43534e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54134e+04 -8.81206e+04 4.03578e+05 2.96604e+02 -7.20918e+01 Constr. rmsd 2.94932e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12898999 vol min/aver 0.332! load imb.: force 9.6% pme mesh/force 1.096 Step Time 12899000 25798.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50669e+03 2.46048e+04 1.80322e+04 1.91216e+02 3.36684e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59952e+04 -2.38258e+03 -2.58973e+05 6.49481e+02 -1.44009e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52387e+04 -8.87707e+04 4.03676e+05 2.95669e+02 -2.76106e+02 Constr. rmsd 3.02451e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12899999 vol min/aver 0.314! load imb.: force 11.3% pme mesh/force 1.076 Step Time 12900000 25800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43096e+03 2.43368e+04 1.80743e+04 1.71865e+02 3.51480e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61574e+04 -2.16255e+03 -2.59003e+05 6.33013e+02 -1.43846e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48076e+04 -8.90388e+04 4.03837e+05 2.93362e+02 2.51842e+02 Constr. rmsd 3.09792e-06 DD step 12900999 vol min/aver 0.315 load imb.: force 9.8% pme mesh/force 1.108 Step Time 12901000 25802.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54819e+03 2.39207e+04 1.78413e+04 1.93041e+02 3.44913e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61474e+04 -2.29884e+03 -2.60041e+05 6.75804e+02 -1.45565e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52767e+04 -9.02880e+04 4.03836e+05 2.95873e+02 5.15716e+02 Constr. rmsd 2.95104e-06 DD step 12901999 vol min/aver 0.317 load imb.: force 8.5% pme mesh/force 1.077 Step Time 12902000 25804.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59150e+03 2.41411e+04 1.81563e+04 1.87310e+02 3.43383e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60159e+04 -2.32559e+03 -2.59049e+05 6.63729e+02 -1.44185e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52169e+04 -8.89676e+04 4.03924e+05 2.95553e+02 1.39510e+02 Constr. rmsd 3.03395e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12902999 vol min/aver 0.325! load imb.: force 10.1% pme mesh/force 1.117 Step Time 12903000 25806.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47501e+03 2.43616e+04 1.80524e+04 1.81842e+02 3.37102e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61031e+04 -2.23272e+03 -2.59750e+05 6.12517e+02 -1.44825e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51178e+04 -8.97075e+04 4.03964e+05 2.95022e+02 1.40950e+02 Constr. rmsd 2.86617e-06 DD step 12903999 vol min/aver 0.311 load imb.: force 10.9% pme mesh/force 1.091 Step Time 12904000 25808.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41826e+03 2.43247e+04 1.79723e+04 1.85321e+02 3.46232e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61570e+04 -2.18980e+03 -2.59364e+05 6.29012e+02 -1.44405e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52020e+04 -8.92030e+04 4.03998e+05 2.95473e+02 5.26422e+02 Constr. rmsd 2.97116e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12904999 vol min/aver 0.314! load imb.: force 10.1% pme mesh/force 1.113 Step Time 12905000 25810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39441e+03 2.42444e+04 1.80491e+04 1.97236e+02 3.41332e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61350e+04 -2.74395e+03 -2.59368e+05 6.18591e+02 -1.45060e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54525e+04 -8.96075e+04 4.04121e+05 2.96814e+02 4.09041e+00 Constr. rmsd 3.04456e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12905999 vol min/aver 0.312! load imb.: force 10.9% pme mesh/force 1.087 Step Time 12906000 25812.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56142e+03 2.44444e+04 1.79733e+04 2.12332e+02 3.32998e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62103e+04 -2.38238e+03 -2.59683e+05 6.16567e+02 -1.44717e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51950e+04 -8.95225e+04 4.04065e+05 2.95435e+02 -5.00605e-01 Constr. rmsd 2.91834e-06 DD step 12906999 vol min/aver 0.313 load imb.: force 11.4% pme mesh/force 1.092 Step Time 12907000 25814.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37534e+03 2.47199e+04 1.80000e+04 1.67515e+02 3.43639e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61518e+04 -1.92769e+03 -2.59774e+05 5.97826e+02 -1.44253e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55124e+04 -8.87410e+04 4.04090e+05 2.97134e+02 -8.04333e+01 Constr. rmsd 2.95134e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12907999 vol min/aver 0.316! load imb.: force 14.9% pme mesh/force 1.085 Step Time 12908000 25816.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36923e+03 2.44271e+04 1.79926e+04 1.65636e+02 3.51271e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63202e+04 -2.31885e+03 -2.59633e+05 6.08449e+02 -1.44556e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45079e+04 -9.00482e+04 4.04164e+05 2.91757e+02 2.04092e+02 Constr. rmsd 2.86842e-06 DD step 12908999 vol min/aver 0.327 load imb.: force 8.4% pme mesh/force 1.112 Step Time 12909000 25818.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49442e+03 2.41173e+04 1.79696e+04 1.71490e+02 3.40524e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62217e+04 -2.21457e+03 -2.60289e+05 6.04437e+02 -1.45519e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44212e+04 -9.10980e+04 4.04276e+05 2.91293e+02 3.61524e+01 Constr. rmsd 2.85471e-06 DD step 12909999 vol min/aver 0.306 load imb.: force 10.4% pme mesh/force 1.109 Step Time 12910000 25820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34783e+03 2.40824e+04 1.79681e+04 1.57538e+02 3.40447e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63553e+04 -1.92286e+03 -2.60625e+05 6.60865e+02 -1.45571e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47299e+04 -9.08412e+04 4.04304e+05 2.92946e+02 2.33907e+02 Constr. rmsd 2.93057e-06 DD step 12910999 vol min/aver 0.315 load imb.: force 9.5% pme mesh/force 1.109 Step Time 12911000 25822.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55459e+03 2.40926e+04 1.79654e+04 2.42436e+02 3.35663e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61589e+04 -2.91630e+03 -2.59468e+05 6.09544e+02 -1.45404e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44644e+04 -9.09396e+04 4.04264e+05 2.91525e+02 -4.16496e+02 Constr. rmsd 2.82592e-06 DD step 12911999 vol min/aver 0.322 load imb.: force 11.2% pme mesh/force 1.078 Step Time 12912000 25824.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53984e+03 2.42488e+04 1.79712e+04 1.58219e+02 3.37023e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62079e+04 -1.70885e+03 -2.60459e+05 6.35583e+02 -1.45036e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43214e+04 -9.07148e+04 4.04322e+05 2.90759e+02 3.79427e+02 Constr. rmsd 2.90272e-06 DD step 12912999 vol min/aver 0.313 load imb.: force 13.1% pme mesh/force 1.092 Step Time 12913000 25826.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41640e+03 2.45655e+04 1.80408e+04 2.16649e+02 3.29747e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59425e+04 -2.54832e+03 -2.59739e+05 6.11550e+02 -1.45196e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47889e+04 -9.04075e+04 4.04439e+05 2.93262e+02 2.28536e+02 Constr. rmsd 2.94886e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12913999 vol min/aver 0.304! load imb.: force 11.6% pme mesh/force 1.093 Step Time 12914000 25828.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39590e+03 2.41576e+04 1.79515e+04 1.98994e+02 3.39832e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60995e+04 -3.07656e+03 -2.58888e+05 6.31073e+02 -1.45132e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52798e+04 -8.98521e+04 4.04545e+05 2.95889e+02 -2.08366e+02 Constr. rmsd 2.94281e-06 DD step 12914999 vol min/aver 0.306 load imb.: force 9.3% pme mesh/force 1.091 Step Time 12915000 25830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34729e+03 2.42884e+04 1.78737e+04 1.91986e+02 3.37717e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59018e+04 -2.25189e+03 -2.59596e+05 5.96496e+02 -1.45271e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50345e+04 -9.02364e+04 4.04503e+05 2.94576e+02 1.66189e+02 Constr. rmsd 2.93923e-06 DD step 12915999 vol min/aver 0.323 load imb.: force 10.2% pme mesh/force 1.099 Step Time 12916000 25832.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43107e+03 2.43071e+04 1.79373e+04 1.93075e+02 3.51785e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61037e+04 -2.33047e+03 -2.59196e+05 6.19368e+02 -1.44417e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51401e+04 -8.92765e+04 4.04455e+05 2.95141e+02 2.48222e+02 Constr. rmsd 2.95187e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12916999 vol min/aver 0.298! load imb.: force 9.7% pme mesh/force 1.106 Step Time 12917000 25834.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43788e+03 2.42657e+04 1.80460e+04 1.93285e+02 3.43055e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58548e+04 -3.09796e+03 -2.58202e+05 5.59527e+02 -1.44513e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50573e+04 -8.94553e+04 4.04397e+05 2.94698e+02 1.21892e+01 Constr. rmsd 2.92464e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12917999 vol min/aver 0.338! load imb.: force 12.5% pme mesh/force 1.086 Step Time 12918000 25836.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47282e+03 2.43307e+04 1.81608e+04 1.80819e+02 3.41092e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60883e+04 -2.71269e+03 -2.58800e+05 6.21754e+02 -1.44246e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50067e+04 -8.92398e+04 4.04492e+05 2.94427e+02 -1.12995e+02 Constr. rmsd 3.01719e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12918999 vol min/aver 0.325! load imb.: force 10.2% pme mesh/force 1.089 Step Time 12919000 25838.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51580e+03 2.41371e+04 1.79849e+04 1.68742e+02 3.37477e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61508e+04 -2.53738e+03 -2.59059e+05 5.93267e+02 -1.44671e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56666e+04 -8.90044e+04 4.04489e+05 2.97960e+02 -1.90291e+02 Constr. rmsd 2.96293e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12919999 vol min/aver 0.297! load imb.: force 10.1% pme mesh/force 1.092 Step Time 12920000 25840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46897e+03 2.46969e+04 1.80317e+04 1.42376e+02 3.38269e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60849e+04 -2.23042e+03 -2.59331e+05 6.51623e+02 -1.44102e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56932e+04 -8.84088e+04 4.04448e+05 2.98102e+02 1.41269e+02 Constr. rmsd 3.03038e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12920999 vol min/aver 0.312! load imb.: force 9.1% pme mesh/force 1.132 Step Time 12921000 25842.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48700e+03 2.44290e+04 1.80358e+04 1.89387e+02 3.45771e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61288e+04 -2.63535e+03 -2.58751e+05 6.54907e+02 -1.44003e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54639e+04 -8.85396e+04 4.04437e+05 2.96875e+02 1.92408e+02 Constr. rmsd 3.04510e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12921999 vol min/aver 0.318! load imb.: force 10.3% pme mesh/force 1.111 Step Time 12922000 25844.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52138e+03 2.42651e+04 1.79543e+04 1.49199e+02 3.44703e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59513e+04 -2.66356e+03 -2.58222e+05 6.50922e+02 -1.43947e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48454e+04 -8.91011e+04 4.04684e+05 2.93564e+02 -2.10360e+02 Constr. rmsd 2.91531e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12922999 vol min/aver 0.309! load imb.: force 9.7% pme mesh/force 1.153 Step Time 12923000 25846.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57991e+03 2.43899e+04 1.79533e+04 2.22681e+02 3.32662e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58561e+04 -1.84989e+03 -2.59548e+05 6.20856e+02 -1.44449e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50784e+04 -8.93705e+04 4.04791e+05 2.94811e+02 -1.01686e+01 Constr. rmsd 3.00133e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12923999 vol min/aver 0.324! load imb.: force 13.5% pme mesh/force 1.076 Step Time 12924000 25848.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44983e+03 2.42178e+04 1.79470e+04 1.93010e+02 3.48511e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60408e+04 -1.59300e+03 -2.60546e+05 6.26158e+02 -1.45180e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54013e+04 -8.97785e+04 4.04871e+05 2.96540e+02 4.39857e+02 Constr. rmsd 3.00553e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12924999 vol min/aver 0.319! load imb.: force 10.0% pme mesh/force 1.139 Step Time 12925000 25850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53087e+03 2.41039e+04 1.79788e+04 2.39063e+02 3.48918e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60536e+04 -2.30362e+03 -2.59438e+05 6.04435e+02 -1.44742e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51482e+04 -8.95933e+04 4.04651e+05 2.95185e+02 -1.87584e+02 Constr. rmsd 2.93096e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12925999 vol min/aver 0.322! load imb.: force 10.2% pme mesh/force 1.089 Step Time 12926000 25852.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63275e+03 2.45323e+04 1.78516e+04 1.61402e+02 3.37762e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57586e+04 -2.42514e+03 -2.58586e+05 6.19567e+02 -1.44078e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53292e+04 -8.87484e+04 4.04745e+05 2.96153e+02 -2.92268e+01 Constr. rmsd 2.96739e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12926999 vol min/aver 0.333! load imb.: force 10.2% pme mesh/force 1.135 Step Time 12927000 25854.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58789e+03 2.42329e+04 1.79112e+04 1.80672e+02 3.40936e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58399e+04 -2.31628e+03 -2.59173e+05 6.00883e+02 -1.44726e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56685e+04 -8.90577e+04 4.04989e+05 2.97970e+02 1.09206e+02 Constr. rmsd 2.99372e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12927999 vol min/aver 0.313! load imb.: force 10.9% pme mesh/force 1.112 Step Time 12928000 25856.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64757e+03 2.42124e+04 1.79092e+04 2.22574e+02 3.50625e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59616e+04 -3.03157e+03 -2.58569e+05 6.02800e+02 -1.44539e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52196e+04 -8.93190e+04 4.05172e+05 2.95567e+02 -1.03543e+02 Constr. rmsd 2.98256e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12928999 vol min/aver 0.323! load imb.: force 12.1% pme mesh/force 1.095 Step Time 12929000 25858.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58990e+03 2.48548e+04 1.76689e+04 1.67630e+02 3.40524e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57587e+04 -2.25329e+03 -2.58970e+05 6.37977e+02 -1.44140e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47601e+04 -8.93801e+04 4.05120e+05 2.93108e+02 -1.64610e+02 Constr. rmsd 2.93577e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12929999 vol min/aver 0.325! load imb.: force 15.5% pme mesh/force 1.136 Step Time 12930000 25860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62504e+03 2.46010e+04 1.77036e+04 1.82468e+02 3.55415e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59557e+04 -2.71665e+03 -2.58606e+05 5.99536e+02 -1.44101e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54267e+04 -8.86744e+04 4.05125e+05 2.96675e+02 7.24036e+01 Constr. rmsd 3.04867e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12930999 vol min/aver 0.318! load imb.: force 8.8% pme mesh/force 1.124 Step Time 12931000 25862.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45287e+03 2.44059e+04 1.78518e+04 1.67827e+02 3.42080e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57249e+04 -3.25279e+03 -2.58096e+05 5.99852e+02 -1.44724e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47219e+04 -9.00026e+04 4.05188e+05 2.92903e+02 -3.20604e+02 Constr. rmsd 2.97245e-06 DD step 12931999 vol min/aver 0.312 load imb.: force 16.2% pme mesh/force 1.084 Step Time 12932000 25864.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63381e+03 2.41732e+04 1.77808e+04 1.63660e+02 3.41338e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58535e+04 -2.77758e+03 -2.58792e+05 6.32883e+02 -1.44919e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50850e+04 -8.98337e+04 4.05239e+05 2.94846e+02 1.73144e+02 Constr. rmsd 3.00009e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12932999 vol min/aver 0.320! load imb.: force 11.3% pme mesh/force 1.047 Step Time 12933000 25866.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52356e+03 2.46646e+04 1.78240e+04 1.85585e+02 3.31723e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55407e+04 -2.65551e+03 -2.58923e+05 5.89821e+02 -1.44933e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52780e+04 -8.96554e+04 4.05363e+05 2.95880e+02 7.04375e+01 Constr. rmsd 3.06205e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12933999 vol min/aver 0.325! load imb.: force 11.0% pme mesh/force 1.121 Step Time 12934000 25868.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45060e+03 2.40369e+04 1.79687e+04 1.79923e+02 3.43902e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58787e+04 -2.66969e+03 -2.58935e+05 5.60552e+02 -1.45090e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52348e+04 -8.98551e+04 4.05348e+05 2.95648e+02 1.49782e+02 Constr. rmsd 3.08806e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12934999 vol min/aver 0.333! load imb.: force 7.5% pme mesh/force 1.107 Step Time 12935000 25870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47851e+03 2.43069e+04 1.77258e+04 2.08584e+02 3.41873e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59950e+04 -2.28481e+03 -2.59342e+05 6.00383e+02 -1.44893e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48894e+04 -9.00034e+04 4.05351e+05 2.93799e+02 -1.10738e+02 Constr. rmsd 3.02989e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12935999 vol min/aver 0.321! load imb.: force 10.1% pme mesh/force 1.115 Step Time 12936000 25872.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49655e+03 2.43098e+04 1.78630e+04 2.22905e+02 3.47453e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59659e+04 -2.46664e+03 -2.58968e+05 5.90095e+02 -1.44511e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57439e+04 -8.87676e+04 4.05456e+05 2.98373e+02 -7.70739e+01 Constr. rmsd 3.05738e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12936999 vol min/aver 0.311! load imb.: force 8.6% pme mesh/force 1.125 Step Time 12937000 25874.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29223e+03 2.43213e+04 1.78173e+04 2.23345e+02 3.44368e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57692e+04 -1.85524e+03 -2.59240e+05 6.21261e+02 -1.44607e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55287e+04 -8.90780e+04 4.05434e+05 2.97221e+02 1.98147e+02 Constr. rmsd 3.00203e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12937999 vol min/aver 0.327! load imb.: force 12.7% pme mesh/force 1.059 Step Time 12938000 25876.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59194e+03 2.41654e+04 1.78051e+04 1.57767e+02 3.33638e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58094e+04 -2.67876e+03 -2.58513e+05 5.72857e+02 -1.44753e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52516e+04 -8.95017e+04 4.05377e+05 2.95738e+02 -3.58031e+02 Constr. rmsd 3.06812e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12938999 vol min/aver 0.330! load imb.: force 11.2% pme mesh/force 1.121 Step Time 12939000 25878.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43952e+03 2.41967e+04 1.79666e+04 2.10190e+02 3.40214e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61326e+04 -2.14029e+03 -2.59657e+05 6.25531e+02 -1.44824e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54801e+04 -8.93437e+04 4.05349e+05 2.96961e+02 -2.08568e+01 Constr. rmsd 3.00971e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12939999 vol min/aver 0.345! load imb.: force 8.2% pme mesh/force 1.131 Step Time 12940000 25880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64612e+03 2.41627e+04 1.80091e+04 1.94710e+02 3.51489e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60536e+04 -2.73049e+03 -2.58469e+05 5.85970e+02 -1.44033e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54569e+04 -8.85758e+04 4.05491e+05 2.96837e+02 3.31315e+02 Constr. rmsd 3.03580e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12940999 vol min/aver 0.327! load imb.: force 10.9% pme mesh/force 1.099 Step Time 12941000 25882.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.80258e+03 2.41932e+04 1.79363e+04 2.17361e+02 3.41932e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59805e+04 -2.65981e+03 -2.58531e+05 6.29564e+02 -1.44012e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57762e+04 -8.82362e+04 4.05447e+05 2.98546e+02 -6.72924e+01 Constr. rmsd 3.05808e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12941999 vol min/aver 0.326! load imb.: force 9.4% pme mesh/force 1.099 Step Time 12942000 25884.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62098e+03 2.43165e+04 1.79778e+04 1.54243e+02 3.52683e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59480e+04 -2.62820e+03 -2.58555e+05 6.33275e+02 -1.44006e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51040e+04 -8.89019e+04 4.05436e+05 2.94948e+02 -4.39748e+02 Constr. rmsd 3.00331e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12942999 vol min/aver 0.331! load imb.: force 9.1% pme mesh/force 1.087 Step Time 12943000 25886.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41010e+03 2.42252e+04 1.78965e+04 1.64363e+02 3.36124e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58736e+04 -2.75019e+03 -2.59011e+05 6.05142e+02 -1.45225e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51499e+04 -9.00755e+04 4.05532e+05 2.95194e+02 -1.98330e+02 Constr. rmsd 2.99016e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12943999 vol min/aver 0.328! load imb.: force 12.7% pme mesh/force 1.082 Step Time 12944000 25888.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46441e+03 2.42753e+04 1.79507e+04 2.09092e+02 3.39258e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59375e+04 -2.24213e+03 -2.58992e+05 5.89150e+02 -1.44415e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47811e+04 -8.96340e+04 4.05584e+05 2.93220e+02 -4.24569e+01 Constr. rmsd 2.93837e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12944999 vol min/aver 0.328! load imb.: force 12.1% pme mesh/force 1.086 Step Time 12945000 25890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71557e+03 2.43597e+04 1.80205e+04 1.87107e+02 3.42580e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59512e+04 -2.40234e+03 -2.58685e+05 6.33237e+02 -1.43794e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58752e+04 -8.79187e+04 4.05629e+05 2.99076e+02 -2.31989e+02 Constr. rmsd 3.11684e-06 DD step 12945999 vol min/aver 0.308 load imb.: force 15.4% pme mesh/force 1.086 Step Time 12946000 25892.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40016e+03 2.46717e+04 1.79911e+04 1.98035e+02 3.39357e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58084e+04 -2.66566e+03 -2.58312e+05 6.43794e+02 -1.43871e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54931e+04 -8.83781e+04 4.05567e+05 2.97031e+02 -2.97220e+02 Constr. rmsd 3.06482e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12946999 vol min/aver 0.322! load imb.: force 11.4% pme mesh/force 1.128 Step Time 12947000 25894.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50751e+03 2.43582e+04 1.78696e+04 1.69072e+02 3.47111e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61051e+04 -2.86303e+03 -2.58418e+05 6.07236e+02 -1.44194e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53578e+04 -8.88359e+04 4.05537e+05 2.96307e+02 -3.58283e+02 Constr. rmsd 3.01435e-06 DD step 12947999 vol min/aver 0.267 load imb.: force 16.3% pme mesh/force 1.083 Step Time 12948000 25896.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53701e+03 2.40567e+04 1.80421e+04 1.90189e+02 3.50788e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58980e+04 -2.47049e+03 -2.59157e+05 6.29130e+02 -1.44766e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50544e+04 -8.97121e+04 4.05544e+05 2.94683e+02 2.84302e-01 Constr. rmsd 3.00123e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12948999 vol min/aver 0.274! load imb.: force 10.9% pme mesh/force 1.089 Step Time 12949000 25898.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40637e+03 2.40016e+04 1.79830e+04 1.87949e+02 3.50253e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58811e+04 -1.97225e+03 -2.59826e+05 5.97621e+02 -1.45238e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45994e+04 -9.06390e+04 4.05831e+05 2.92248e+02 3.01024e+02 Constr. rmsd 2.89257e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12949999 vol min/aver 0.283! load imb.: force 10.7% pme mesh/force 1.104 Step Time 12950000 25900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54011e+03 2.46005e+04 1.79882e+04 1.78404e+02 3.38791e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56526e+04 -2.83248e+03 -2.58258e+05 6.01695e+02 -1.44141e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58875e+04 -8.82538e+04 4.05792e+05 2.99142e+02 -2.69684e+02 Constr. rmsd 3.05286e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12950999 vol min/aver 0.288! load imb.: force 11.5% pme mesh/force 1.066 Step Time 12951000 25902.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65844e+03 2.42418e+04 1.79107e+04 1.91082e+02 3.38884e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57931e+04 -2.31467e+03 -2.58921e+05 6.33248e+02 -1.44418e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61956e+04 -8.82226e+04 4.05806e+05 3.00791e+02 -6.23745e+02 Constr. rmsd 3.08926e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12951999 vol min/aver 0.307! load imb.: force 11.0% pme mesh/force 1.089 Step Time 12952000 25904.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51567e+03 2.43307e+04 1.78307e+04 1.76783e+02 3.41735e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57977e+04 -2.20862e+03 -2.59192e+05 6.35422e+02 -1.44696e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58849e+04 -8.88116e+04 4.05883e+05 2.99128e+02 4.00438e+02 Constr. rmsd 2.99981e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12952999 vol min/aver 0.295! load imb.: force 13.6% pme mesh/force 1.083 Step Time 12953000 25906.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39261e+03 2.41489e+04 1.79878e+04 1.76893e+02 3.37509e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56441e+04 -3.46070e+03 -2.57586e+05 6.38262e+02 -1.44683e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49197e+04 -8.97632e+04 4.06024e+05 2.93962e+02 -2.99736e+02 Constr. rmsd 2.94831e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12953999 vol min/aver 0.315! load imb.: force 10.7% pme mesh/force 1.094 Step Time 12954000 25908.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58917e+03 2.45684e+04 1.79496e+04 1.68966e+02 3.45904e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55887e+04 -2.44883e+03 -2.58207e+05 5.86996e+02 -1.43745e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61557e+04 -8.75896e+04 4.05917e+05 3.00577e+02 1.09785e+02 Constr. rmsd 2.96916e-06 DD step 12954999 vol min/aver 0.323 load imb.: force 11.6% pme mesh/force 1.053 Step Time 12955000 25910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42012e+03 2.46091e+04 1.80651e+04 1.99271e+02 3.49351e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54822e+04 -2.40000e+03 -2.57974e+05 6.06209e+02 -1.43499e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55898e+04 -8.79088e+04 4.05881e+05 2.97548e+02 4.60621e+02 Constr. rmsd 3.02244e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12955999 vol min/aver 0.331! load imb.: force 12.3% pme mesh/force 1.094 Step Time 12956000 25912.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65916e+03 2.43720e+04 1.80598e+04 1.86931e+02 3.37734e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54910e+04 -2.43712e+03 -2.58346e+05 5.78056e+02 -1.44059e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57175e+04 -8.83419e+04 4.05944e+05 2.98232e+02 -5.10103e+02 Constr. rmsd 3.09327e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12956999 vol min/aver 0.319! load imb.: force 11.6% pme mesh/force 1.102 Step Time 12957000 25914.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39804e+03 2.45295e+04 1.78993e+04 2.02912e+02 3.42596e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58369e+04 -2.21682e+03 -2.58899e+05 6.50484e+02 -1.44173e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53158e+04 -8.88569e+04 4.06102e+05 2.96082e+02 -2.03156e+02 Constr. rmsd 2.99892e-06 DD step 12957999 vol min/aver 0.327 load imb.: force 8.2% pme mesh/force 1.110 Step Time 12958000 25916.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69416e+03 2.43490e+04 1.77594e+04 1.80426e+02 3.36025e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55127e+04 -2.74189e+03 -2.58660e+05 6.48038e+02 -1.44898e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47407e+04 -9.01577e+04 4.06176e+05 2.93004e+02 -4.54555e+02 Constr. rmsd 3.11192e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12958999 vol min/aver 0.324! load imb.: force 10.3% pme mesh/force 1.086 Step Time 12959000 25918.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50416e+03 2.40178e+04 1.80960e+04 1.61550e+02 3.37740e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55364e+04 -2.38971e+03 -2.58942e+05 6.23104e+02 -1.45015e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53685e+04 -8.96465e+04 4.06292e+05 2.96364e+02 1.85813e+01 Constr. rmsd 3.07237e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12959999 vol min/aver 0.324! load imb.: force 14.4% pme mesh/force 1.066 Step Time 12960000 25920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48954e+03 2.44634e+04 1.80495e+04 1.58868e+02 3.37812e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55569e+04 -2.19809e+03 -2.59135e+05 6.13463e+02 -1.44623e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58784e+04 -8.87446e+04 4.06372e+05 2.99093e+02 5.36174e+01 Constr. rmsd 3.09784e-06 DD step 12960999 vol min/aver 0.324 load imb.: force 8.8% pme mesh/force 1.078 Step Time 12961000 25922.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32319e+03 2.40542e+04 1.78910e+04 1.70642e+02 3.34415e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55770e+04 -2.81645e+03 -2.58290e+05 6.17174e+02 -1.45129e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54062e+04 -8.97229e+04 4.06333e+05 2.96566e+02 3.45338e+02 Constr. rmsd 3.06433e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12961999 vol min/aver 0.334! load imb.: force 11.2% pme mesh/force 1.097 Step Time 12962000 25924.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39703e+03 2.41310e+04 1.80931e+04 1.84275e+02 3.50534e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56442e+04 -2.40982e+03 -2.59118e+05 6.51628e+02 -1.44922e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57509e+04 -8.91708e+04 4.06368e+05 2.98411e+02 2.94818e+02 Constr. rmsd 3.03563e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12962999 vol min/aver 0.323! load imb.: force 9.4% pme mesh/force 1.105 Step Time 12963000 25926.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69076e+03 2.49311e+04 1.81590e+04 1.69077e+02 3.33442e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54083e+04 -3.44638e+03 -2.57460e+05 6.34697e+02 -1.43579e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54799e+04 -8.80987e+04 4.06437e+05 2.96960e+02 -5.44730e+02 Constr. rmsd 2.99359e-06 DD step 12963999 vol min/aver 0.311 load imb.: force 14.0% pme mesh/force 1.095 Step Time 12964000 25928.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45924e+03 2.43750e+04 1.81353e+04 1.62020e+02 3.51288e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56664e+04 -2.14448e+03 -2.59506e+05 5.96818e+02 -1.44742e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49045e+04 -8.98378e+04 4.06449e+05 2.93881e+02 2.77741e+02 Constr. rmsd 2.84334e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12964999 vol min/aver 0.326! load imb.: force 12.3% pme mesh/force 1.059 Step Time 12965000 25930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58540e+03 2.42222e+04 1.80245e+04 1.67381e+02 3.41551e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56232e+04 -2.03105e+03 -2.59646e+05 6.18306e+02 -1.45020e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54806e+04 -8.95395e+04 4.06449e+05 2.96964e+02 3.93108e+01 Constr. rmsd 2.96398e-06 DD step 12965999 vol min/aver 0.319 load imb.: force 9.6% pme mesh/force 1.114 Step Time 12966000 25932.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35817e+03 2.44377e+04 1.79906e+04 2.24283e+02 3.53644e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54368e+04 -1.99328e+03 -2.59012e+05 6.29515e+02 -1.44392e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52758e+04 -8.91162e+04 4.06418e+05 2.95868e+02 3.94955e+02 Constr. rmsd 3.01618e-06 DD step 12966999 vol min/aver 0.322 load imb.: force 10.0% pme mesh/force 1.117 Step Time 12967000 25934.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39267e+03 2.38906e+04 1.79714e+04 1.77794e+02 3.52528e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54527e+04 -1.44142e+03 -2.60197e+05 6.39900e+02 -1.45588e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50206e+04 -9.05675e+04 4.06416e+05 2.94502e+02 4.62521e+02 Constr. rmsd 3.05393e-06 DD step 12967999 vol min/aver 0.320 load imb.: force 9.9% pme mesh/force 1.133 Step Time 12968000 25936.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42253e+03 2.43233e+04 1.79146e+04 1.84098e+02 3.57565e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56160e+04 -2.87775e+03 -2.58122e+05 6.15453e+02 -1.44349e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57844e+04 -8.85641e+04 4.06527e+05 2.98590e+02 2.87741e+02 Constr. rmsd 2.99857e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12968999 vol min/aver 0.313! load imb.: force 8.1% pme mesh/force 1.108 Step Time 12969000 25938.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65972e+03 2.42682e+04 1.80079e+04 1.90446e+02 3.53161e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57997e+04 -2.86629e+03 -2.58126e+05 6.34838e+02 -1.43899e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57111e+04 -8.81883e+04 4.06483e+05 2.98198e+02 1.09404e+02 Constr. rmsd 2.94310e-06 DD step 12969999 vol min/aver 0.326 load imb.: force 11.2% pme mesh/force 1.103 Step Time 12970000 25940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64826e+03 2.46286e+04 1.78506e+04 1.69398e+02 3.42442e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56823e+04 -2.69326e+03 -2.58260e+05 6.47411e+02 -1.43903e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50839e+04 -8.88187e+04 4.06452e+05 2.94840e+02 -1.04852e+02 Constr. rmsd 2.93187e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12970999 vol min/aver 0.321! load imb.: force 9.1% pme mesh/force 1.101 Step Time 12971000 25942.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55656e+03 2.44291e+04 1.81444e+04 1.85090e+02 3.45296e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56249e+04 -3.20497e+03 -2.57228e+05 6.07652e+02 -1.43432e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52520e+04 -8.81804e+04 4.06515e+05 2.95740e+02 -6.19960e+02 Constr. rmsd 3.00019e-06 DD step 12971999 vol min/aver 0.329 load imb.: force 10.0% pme mesh/force 1.096 Step Time 12972000 25944.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64493e+03 2.42646e+04 1.78966e+04 1.98512e+02 3.48102e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58529e+04 -2.92627e+03 -2.58354e+05 6.63523e+02 -1.44278e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53884e+04 -8.88896e+04 4.06556e+05 2.96471e+02 -3.86625e+02 Constr. rmsd 2.91935e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12972999 vol min/aver 0.321! load imb.: force 10.6% pme mesh/force 1.078 Step Time 12973000 25946.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64134e+03 2.44149e+04 1.81437e+04 1.49533e+02 3.43476e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57003e+04 -2.55615e+03 -2.58388e+05 5.89773e+02 -1.43870e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57929e+04 -8.80769e+04 4.06758e+05 2.98636e+02 1.95468e+02 Constr. rmsd 3.02830e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12973999 vol min/aver 0.320! load imb.: force 10.7% pme mesh/force 1.052 Step Time 12974000 25948.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60445e+03 2.44590e+04 1.79675e+04 1.89745e+02 3.37221e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56415e+04 -2.47656e+03 -2.58258e+05 6.20624e+02 -1.43879e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61929e+04 -8.76865e+04 4.06752e+05 3.00777e+02 2.76481e+02 Constr. rmsd 3.01274e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12974999 vol min/aver 0.322! load imb.: force 12.6% pme mesh/force 1.035 Step Time 12975000 25950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54629e+03 2.39506e+04 1.79877e+04 1.54837e+02 3.47495e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57797e+04 -2.85812e+03 -2.58477e+05 6.12849e+02 -1.44828e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51892e+04 -8.96390e+04 4.06830e+05 2.95404e+02 1.67614e+02 Constr. rmsd 3.03492e-06 DD step 12975999 vol min/aver 0.316 load imb.: force 9.2% pme mesh/force 1.082 Step Time 12976000 25952.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56196e+03 2.41501e+04 1.80645e+04 2.09867e+02 3.26700e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55881e+04 -2.07901e+03 -2.59567e+05 6.03408e+02 -1.45201e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47225e+04 -9.04788e+04 4.06938e+05 2.92906e+02 -3.06529e+02 Constr. rmsd 2.90382e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12976999 vol min/aver 0.343! load imb.: force 12.3% pme mesh/force 1.069 Step Time 12977000 25954.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56597e+03 2.43271e+04 1.82744e+04 1.84492e+02 3.36970e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55210e+04 -2.37154e+03 -2.58887e+05 6.39062e+02 -1.44377e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53201e+04 -8.90570e+04 4.07042e+05 2.96105e+02 -1.89971e+01 Constr. rmsd 2.95379e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12977999 vol min/aver 0.317! load imb.: force 9.7% pme mesh/force 1.081 Step Time 12978000 25956.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45743e+03 2.42811e+04 1.81059e+04 2.13769e+02 3.31496e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55502e+04 -1.70885e+03 -2.59845e+05 6.62782e+02 -1.44967e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54713e+04 -8.94960e+04 4.07001e+05 2.96915e+02 1.13735e+02 Constr. rmsd 2.97468e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12978999 vol min/aver 0.337! load imb.: force 12.4% pme mesh/force 1.089 Step Time 12979000 25958.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52874e+03 2.40240e+04 1.80396e+04 1.50385e+02 3.36956e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56206e+04 -3.27083e+03 -2.58036e+05 6.82369e+02 -1.44892e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59341e+04 -8.89577e+04 4.07000e+05 2.99391e+02 -4.18276e+02 Constr. rmsd 3.00685e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12979999 vol min/aver 0.332! load imb.: force 9.9% pme mesh/force 1.134 Step Time 12980000 25960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62739e+03 2.45049e+04 1.80254e+04 2.25922e+02 3.41990e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59164e+04 -1.89101e+03 -2.59942e+05 5.97335e+02 -1.44516e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52436e+04 -8.92727e+04 4.07209e+05 2.95695e+02 1.12612e+02 Constr. rmsd 3.05833e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12980999 vol min/aver 0.318! load imb.: force 12.0% pme mesh/force 1.076 Step Time 12981000 25962.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38831e+03 2.41142e+04 1.80607e+04 2.11657e+02 3.36489e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55797e+04 -2.94848e+03 -2.59298e+05 6.23019e+02 -1.45904e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52132e+04 -9.06903e+04 4.07267e+05 2.95533e+02 -3.33726e+02 Constr. rmsd 3.02294e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12981999 vol min/aver 0.327! load imb.: force 12.3% pme mesh/force 1.061 Step Time 12982000 25964.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53866e+03 2.42952e+04 1.80351e+04 1.92992e+02 3.45835e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56039e+04 -1.84345e+03 -2.60384e+05 6.14088e+02 -1.45489e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52600e+04 -9.02287e+04 4.07216e+05 2.95783e+02 5.73201e+01 Constr. rmsd 3.02239e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12982999 vol min/aver 0.335! load imb.: force 12.4% pme mesh/force 1.083 Step Time 12983000 25966.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47306e+03 2.45156e+04 1.79181e+04 2.34725e+02 3.52101e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57609e+04 -2.43927e+03 -2.59118e+05 6.04407e+02 -1.44529e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48218e+04 -8.97077e+04 4.07245e+05 2.93438e+02 -2.72536e+02 Constr. rmsd 2.90087e-06 DD step 12983999 vol min/aver 0.328 load imb.: force 11.9% pme mesh/force 1.089 Step Time 12984000 25968.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66885e+03 2.41781e+04 1.78844e+04 1.87304e+02 3.40219e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58770e+04 -2.74167e+03 -2.58471e+05 6.06681e+02 -1.44408e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50703e+04 -8.93378e+04 4.07352e+05 2.94768e+02 -2.22056e+02 Constr. rmsd 3.07563e-06 DD step 12984999 vol min/aver 0.339 load imb.: force 10.2% pme mesh/force 1.072 Step Time 12985000 25970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24979e+03 2.39079e+04 1.79743e+04 1.90185e+02 3.52237e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58683e+04 -3.42545e+03 -2.58744e+05 5.90946e+02 -1.45866e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50974e+04 -9.07683e+04 4.07285e+05 2.94913e+02 -2.05959e+02 Constr. rmsd 3.10712e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12985999 vol min/aver 0.303! load imb.: force 12.9% pme mesh/force 1.090 Step Time 12986000 25972.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50220e+03 2.42183e+04 1.78897e+04 1.83597e+02 3.36347e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58238e+04 -1.69507e+03 -2.60574e+05 6.04169e+02 -1.45683e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49521e+04 -9.07313e+04 4.07359e+05 2.94135e+02 -1.14548e+02 Constr. rmsd 2.94050e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12986999 vol min/aver 0.325! load imb.: force 12.1% pme mesh/force 1.065 Step Time 12987000 25974.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41088e+03 2.44092e+04 1.81266e+04 2.03272e+02 3.44792e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55985e+04 -2.15747e+03 -2.59586e+05 5.54905e+02 -1.44992e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51608e+04 -8.98313e+04 4.07314e+05 2.95252e+02 4.29397e+02 Constr. rmsd 3.06842e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12987999 vol min/aver 0.335! load imb.: force 9.5% pme mesh/force 1.076 Step Time 12988000 25976.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58853e+03 2.42689e+04 1.78924e+04 1.87125e+02 3.38953e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55664e+04 -2.71075e+03 -2.59296e+05 6.45891e+02 -1.45468e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51692e+04 -9.02985e+04 4.07393e+05 2.95297e+02 -1.00306e+02 Constr. rmsd 2.97739e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12988999 vol min/aver 0.345! load imb.: force 9.8% pme mesh/force 1.056 Step Time 12989000 25978.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45433e+03 2.41122e+04 1.79858e+04 1.83055e+02 3.39246e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56297e+04 -2.50108e+03 -2.59325e+05 6.23254e+02 -1.45446e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51896e+04 -9.02559e+04 4.07347e+05 2.95407e+02 6.59082e+01 Constr. rmsd 2.99328e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12989999 vol min/aver 0.335! load imb.: force 10.6% pme mesh/force 1.096 Step Time 12990000 25980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45471e+03 2.44973e+04 1.79968e+04 1.61702e+02 3.42087e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57114e+04 -2.45482e+03 -2.59075e+05 6.16288e+02 -1.44671e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49734e+04 -8.96976e+04 4.07462e+05 2.94249e+02 -5.00272e+02 Constr. rmsd 2.89813e-06 DD step 12990999 vol min/aver 0.354 load imb.: force 16.3% pme mesh/force 1.042 Step Time 12991000 25982.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50912e+03 2.38760e+04 1.80466e+04 1.96626e+02 3.54056e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57048e+04 -2.28917e+03 -2.59399e+05 6.10226e+02 -1.45204e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46004e+04 -9.06037e+04 4.07485e+05 2.92253e+02 -2.10229e+02 Constr. rmsd 2.87186e-06 DD step 12991999 vol min/aver 0.327 load imb.: force 11.4% pme mesh/force 1.090 Step Time 12992000 25984.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35856e+03 2.42499e+04 1.79502e+04 2.26247e+02 3.43223e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57485e+04 -2.47566e+03 -2.58815e+05 6.61792e+02 -1.44663e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55101e+04 -8.91532e+04 4.07567e+05 2.97122e+02 2.69136e+02 Constr. rmsd 3.04976e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12992999 vol min/aver 0.339! load imb.: force 10.7% pme mesh/force 1.107 Step Time 12993000 25986.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49805e+03 2.43362e+04 1.80708e+04 2.28875e+02 3.33355e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55769e+04 -2.72761e+03 -2.57959e+05 6.21355e+02 -1.44021e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52545e+04 -8.87663e+04 4.07548e+05 2.95754e+02 -4.74733e+02 Constr. rmsd 3.00154e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12993999 vol min/aver 0.334! load imb.: force 12.7% pme mesh/force 1.098 Step Time 12994000 25988.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56434e+03 2.41626e+04 1.79869e+04 1.65195e+02 3.38358e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55324e+04 -2.53948e+03 -2.58508e+05 6.28037e+02 -1.44624e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47129e+04 -8.99111e+04 4.07528e+05 2.92855e+02 -1.02648e+02 Constr. rmsd 2.97985e-06 DD step 12994999 vol min/aver 0.343 load imb.: force 13.5% pme mesh/force 1.100 Step Time 12995000 25990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32557e+03 2.43217e+04 1.80756e+04 2.51568e+02 3.42169e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56123e+04 -2.84348e+03 -2.57685e+05 6.01155e+02 -1.43918e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48931e+04 -8.90253e+04 4.07668e+05 2.93819e+02 4.78552e+02 Constr. rmsd 2.91862e-06 DD step 12995999 vol min/aver 0.318 load imb.: force 14.1% pme mesh/force 1.097 Step Time 12996000 25992.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45990e+03 2.40954e+04 1.80898e+04 1.64960e+02 3.42314e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55365e+04 -2.48483e+03 -2.59314e+05 5.86770e+02 -1.45442e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55299e+04 -8.99123e+04 4.07678e+05 2.97228e+02 -4.63008e+02 Constr. rmsd 3.03932e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12996999 vol min/aver 0.324! load imb.: force 10.8% pme mesh/force 1.126 Step Time 12997000 25994.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59269e+03 2.43842e+04 1.81437e+04 2.49819e+02 3.44178e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55681e+04 -2.67552e+03 -2.58418e+05 6.19862e+02 -1.44093e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62722e+04 -8.78210e+04 4.07714e+05 3.01201e+02 9.58456e+01 Constr. rmsd 3.00456e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12997999 vol min/aver 0.321! load imb.: force 13.4% pme mesh/force 1.102 Step Time 12998000 25996.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51722e+03 2.45867e+04 1.81779e+04 2.02876e+02 3.40797e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58483e+04 -2.29580e+03 -2.59141e+05 6.28877e+02 -1.44066e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52192e+04 -8.88472e+04 4.07818e+05 2.95565e+02 -2.00884e+02 Constr. rmsd 2.99574e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12998999 vol min/aver 0.318! load imb.: force 11.4% pme mesh/force 1.074 Step Time 12999000 25998.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50886e+03 2.43999e+04 1.80541e+04 2.15767e+02 3.49951e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57440e+04 -2.81486e+03 -2.58251e+05 5.77048e+02 -1.44067e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50753e+04 -8.89912e+04 4.07776e+05 2.94795e+02 1.32095e+01 Constr. rmsd 3.07787e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12999999 vol min/aver 0.322! load imb.: force 8.7% pme mesh/force 1.069 Step Time 13000000 26000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46124e+03 2.43922e+04 1.80944e+04 1.85874e+02 3.43981e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54767e+04 -2.94217e+03 -2.58025e+05 5.72567e+02 -1.44344e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48864e+04 -8.94579e+04 4.07838e+05 2.93784e+02 9.62996e+01 Constr. rmsd 2.99443e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13000999 vol min/aver 0.346! load imb.: force 15.7% pme mesh/force 1.055 Step Time 13001000 26002.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39864e+03 2.41768e+04 1.79877e+04 1.51137e+02 3.45257e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58258e+04 -2.54427e+03 -2.58301e+05 6.00886e+02 -1.44252e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51801e+04 -8.90716e+04 4.07920e+05 2.95356e+02 -7.99548e+01 Constr. rmsd 3.11996e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13001999 vol min/aver 0.324! load imb.: force 11.9% pme mesh/force 1.086 Step Time 13002000 26004.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51313e+03 2.42925e+04 1.79900e+04 1.81178e+02 3.41348e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58256e+04 -2.78484e+03 -2.58378e+05 6.21225e+02 -1.44326e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48419e+04 -8.94844e+04 4.08126e+05 2.93545e+02 -2.93566e+02 Constr. rmsd 2.98158e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13002999 vol min/aver 0.341! load imb.: force 10.1% pme mesh/force 1.121 Step Time 13003000 26006.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54676e+03 2.44771e+04 1.79584e+04 1.64698e+02 3.49062e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56027e+04 -2.68187e+03 -2.58842e+05 5.96631e+02 -1.44687e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50191e+04 -8.96680e+04 4.07989e+05 2.94494e+02 4.61456e+02 Constr. rmsd 3.03341e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13003999 vol min/aver 0.335! load imb.: force 12.4% pme mesh/force 1.127 Step Time 13004000 26008.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46270e+03 2.46802e+04 1.80668e+04 1.94947e+02 3.47219e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58238e+04 -1.28977e+03 -2.59864e+05 5.85768e+02 -1.43867e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49110e+04 -8.89563e+04 4.08065e+05 2.93915e+02 4.39055e+02 Constr. rmsd 2.91355e-06 DD step 13004999 vol min/aver 0.336 load imb.: force 14.5% pme mesh/force 1.084 Step Time 13005000 26010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49928e+03 2.45151e+04 1.80925e+04 1.68447e+02 3.39407e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55811e+04 -1.95266e+03 -2.59670e+05 5.76937e+02 -1.44796e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54992e+04 -8.92964e+04 4.08036e+05 2.97064e+02 -2.33399e+02 Constr. rmsd 2.98443e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13005999 vol min/aver 0.336! load imb.: force 9.7% pme mesh/force 1.088 Step Time 13006000 26012.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49810e+03 2.43259e+04 1.80892e+04 2.13527e+02 3.58638e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55866e+04 -1.62220e+03 -2.59944e+05 5.66890e+02 -1.44699e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51863e+04 -8.95130e+04 4.08079e+05 2.95389e+02 5.56187e+02 Constr. rmsd 2.79525e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13006999 vol min/aver 0.323! load imb.: force 9.1% pme mesh/force 1.127 Step Time 13007000 26014.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52479e+03 2.39799e+04 1.79347e+04 2.46163e+02 3.39632e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59153e+04 -1.51834e+03 -2.60106e+05 6.00641e+02 -1.45027e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51338e+04 -8.98932e+04 4.08158e+05 2.95108e+02 2.94396e+02 Constr. rmsd 3.04658e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13007999 vol min/aver 0.329! load imb.: force 12.8% pme mesh/force 1.090 Step Time 13008000 26016.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.75003e+03 2.38996e+04 1.80162e+04 2.04385e+02 3.53345e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59816e+04 -2.04296e+03 -2.59896e+05 5.97247e+02 -1.44956e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56441e+04 -8.93118e+04 4.08162e+05 2.97839e+02 3.60476e+02 Constr. rmsd 2.90069e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13008999 vol min/aver 0.328! load imb.: force 10.5% pme mesh/force 1.145 Step Time 13009000 26018.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66306e+03 2.41547e+04 1.79808e+04 2.25535e+02 3.41385e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56771e+04 -2.72176e+03 -2.58537e+05 6.14391e+02 -1.44530e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51256e+04 -8.94040e+04 4.08177e+05 2.95064e+02 6.19197e+01 Constr. rmsd 2.94707e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13009999 vol min/aver 0.310! load imb.: force 11.1% pme mesh/force 1.119 Step Time 13010000 26020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42305e+03 2.44947e+04 1.81151e+04 1.71396e+02 3.46867e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58248e+04 -1.96511e+03 -2.59348e+05 6.29665e+02 -1.44186e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45021e+04 -8.96838e+04 4.08221e+05 2.91727e+02 2.12994e+02 Constr. rmsd 2.89627e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13010999 vol min/aver 0.325! load imb.: force 9.9% pme mesh/force 1.113 Step Time 13011000 26022.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37999e+03 2.42713e+04 1.79528e+04 1.95379e+02 3.44349e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59599e+04 -1.83973e+03 -2.60112e+05 6.07003e+02 -1.45142e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56171e+04 -8.95248e+04 4.08246e+05 2.97695e+02 6.30236e+02 Constr. rmsd 2.98225e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13011999 vol min/aver 0.318! load imb.: force 12.2% pme mesh/force 1.136 Step Time 13012000 26024.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51386e+03 2.43994e+04 1.78373e+04 1.88136e+02 3.46089e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59699e+04 -2.02585e+03 -2.59246e+05 5.82541e+02 -1.44319e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54717e+04 -8.88478e+04 4.08362e+05 2.96917e+02 2.01477e+02 Constr. rmsd 3.05922e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13012999 vol min/aver 0.325! load imb.: force 10.6% pme mesh/force 1.096 Step Time 13013000 26026.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59662e+03 2.43986e+04 1.81291e+04 1.66981e+02 3.53675e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58418e+04 -2.48353e+03 -2.58499e+05 6.24412e+02 -1.43688e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60110e+04 -8.76773e+04 4.08223e+05 2.99803e+02 4.42036e+02 Constr. rmsd 2.99517e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13013999 vol min/aver 0.329! load imb.: force 12.3% pme mesh/force 1.134 Step Time 13014000 26028.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57758e+03 2.43534e+04 1.79946e+04 2.11979e+02 3.44955e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58258e+04 -1.99130e+03 -2.58931e+05 6.06668e+02 -1.43903e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57873e+04 -8.81153e+04 4.08255e+05 2.98606e+02 -4.16765e+02 Constr. rmsd 2.98392e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13014999 vol min/aver 0.316! load imb.: force 13.8% pme mesh/force 1.097 Step Time 13015000 26030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42241e+03 2.43097e+04 1.79718e+04 1.69922e+02 3.44359e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59343e+04 -2.38369e+03 -2.58463e+05 6.34516e+02 -1.43961e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63488e+04 -8.76122e+04 4.08236e+05 3.01611e+02 -2.73547e+01 Constr. rmsd 3.03692e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13015999 vol min/aver 0.316! load imb.: force 8.9% pme mesh/force 1.159 Step Time 13016000 26032.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39059e+03 2.45446e+04 1.78471e+04 2.14309e+02 3.38047e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58267e+04 -2.35064e+03 -2.58086e+05 6.46836e+02 -1.43586e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57095e+04 -8.78768e+04 4.08162e+05 2.98189e+02 2.46805e+00 Constr. rmsd 3.03430e-06 DD step 13016999 vol min/aver 0.343 load imb.: force 11.3% pme mesh/force 1.069 Step Time 13017000 26034.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38590e+03 2.42805e+04 1.78990e+04 1.67851e+02 3.44126e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59546e+04 -2.02326e+03 -2.59303e+05 6.49258e+02 -1.44548e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47856e+04 -8.97622e+04 4.08242e+05 2.93244e+02 -1.40233e+02 Constr. rmsd 3.01860e-06 DD step 13017999 vol min/aver 0.333 load imb.: force 11.4% pme mesh/force 1.104 Step Time 13018000 26036.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42246e+03 2.41383e+04 1.79393e+04 1.99908e+02 3.47107e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58914e+04 -2.06862e+03 -2.59050e+05 6.20335e+02 -1.44436e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53425e+04 -8.90935e+04 4.08364e+05 2.96225e+02 1.61081e+02 Constr. rmsd 2.95427e-06 DD step 13018999 vol min/aver 0.293 load imb.: force 16.5% pme mesh/force 1.060 Step Time 13019000 26038.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59199e+03 2.36766e+04 1.80624e+04 1.84156e+02 3.46110e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59863e+04 -2.36284e+03 -2.59157e+05 6.24278e+02 -1.44933e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48126e+04 -9.01204e+04 4.08398e+05 2.93388e+02 7.38678e+00 Constr. rmsd 2.93788e-06 DD step 13019999 vol min/aver 0.319 load imb.: force 17.0% pme mesh/force 1.060 Step Time 13020000 26040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49747e+03 2.45258e+04 1.80836e+04 1.49024e+02 3.45715e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60142e+04 -1.96308e+03 -2.59509e+05 6.36684e+02 -1.44108e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50505e+04 -8.90574e+04 4.08412e+05 2.94662e+02 1.80507e+02 Constr. rmsd 3.08602e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13020999 vol min/aver 0.339! load imb.: force 13.0% pme mesh/force 1.090 Step Time 13021000 26042.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57728e+03 2.41516e+04 1.81895e+04 1.87176e+02 3.52907e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62199e+04 -2.87894e+03 -2.58722e+05 6.33697e+02 -1.44112e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58095e+04 -8.83029e+04 4.08432e+05 2.98725e+02 -1.24801e+02 Constr. rmsd 2.96137e-06 DD step 13021999 vol min/aver 0.329 load imb.: force 11.8% pme mesh/force 1.112 Step Time 13022000 26044.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38004e+03 2.44409e+04 1.80673e+04 1.82402e+02 3.43434e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61569e+04 -1.86189e+03 -2.59634e+05 6.27168e+02 -1.44207e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59665e+04 -8.82403e+04 4.08482e+05 2.99565e+02 1.59671e+02 Constr. rmsd 3.20105e-06 DD step 13022999 vol min/aver 0.327 load imb.: force 13.9% pme mesh/force 1.089 Step Time 13023000 26046.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40937e+03 2.39175e+04 1.80975e+04 1.85752e+02 3.37459e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60965e+04 -2.71970e+03 -2.58411e+05 6.49673e+02 -1.44400e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42661e+04 -9.01334e+04 4.08475e+05 2.90464e+02 -6.19132e+02 Constr. rmsd 3.03627e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13023999 vol min/aver 0.328! load imb.: force 10.2% pme mesh/force 1.126 Step Time 13024000 26048.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44683e+03 2.45021e+04 1.79664e+04 1.58565e+02 3.49671e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62466e+04 -1.72661e+03 -2.59962e+05 6.42984e+02 -1.44228e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50486e+04 -8.91796e+04 4.08556e+05 2.94652e+02 6.47739e+02 Constr. rmsd 3.02057e-06 DD step 13024999 vol min/aver 0.338 load imb.: force 10.4% pme mesh/force 1.066 Step Time 13025000 26050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54115e+03 2.42244e+04 1.82029e+04 1.71179e+02 3.41855e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60692e+04 -2.94710e+03 -2.59044e+05 6.13388e+02 -1.44750e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52282e+04 -8.95216e+04 4.08576e+05 2.95613e+02 -8.00571e+02 Constr. rmsd 2.96784e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13025999 vol min/aver 0.329! load imb.: force 12.3% pme mesh/force 1.118 Step Time 13026000 26052.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53908e+03 2.43230e+04 1.79761e+04 1.70363e+02 3.42095e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63333e+04 -2.33990e+03 -2.58910e+05 6.00360e+02 -1.43887e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58360e+04 -8.80510e+04 4.08651e+05 2.98866e+02 5.22869e+02 Constr. rmsd 3.03952e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13026999 vol min/aver 0.342! load imb.: force 9.8% pme mesh/force 1.070 Step Time 13027000 26054.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40460e+03 2.45355e+04 1.79100e+04 1.69523e+02 3.39109e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61356e+04 -2.13631e+03 -2.59483e+05 6.03671e+02 -1.44469e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50655e+04 -8.94039e+04 4.08798e+05 2.94742e+02 2.32068e+02 Constr. rmsd 3.02485e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13027999 vol min/aver 0.353! load imb.: force 10.3% pme mesh/force 1.097 Step Time 13028000 26056.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55247e+03 2.43929e+04 1.78236e+04 1.75338e+02 3.47692e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64716e+04 -2.25033e+03 -2.59392e+05 5.80022e+02 -1.44170e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47837e+04 -8.93858e+04 4.08837e+05 2.93234e+02 -3.16490e+01 Constr. rmsd 2.99367e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13028999 vol min/aver 0.340! load imb.: force 9.9% pme mesh/force 1.094 Step Time 13029000 26058.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37159e+03 2.41973e+04 1.78730e+04 2.05460e+02 3.26735e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63111e+04 -2.23687e+03 -2.60228e+05 6.53979e+02 -1.45585e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48781e+04 -9.07070e+04 4.08921e+05 2.93739e+02 -3.22266e+02 Constr. rmsd 2.94523e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13029999 vol min/aver 0.337! load imb.: force 12.2% pme mesh/force 1.096 Step Time 13030000 26060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30433e+03 2.42496e+04 1.80625e+04 1.98136e+02 3.32986e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60153e+04 -2.54831e+03 -2.58673e+05 6.07548e+02 -1.44454e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46539e+04 -8.97999e+04 4.08822e+05 2.92539e+02 -4.81008e+02 Constr. rmsd 2.97378e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13030999 vol min/aver 0.339! load imb.: force 11.4% pme mesh/force 1.090 Step Time 13031000 26062.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33658e+03 2.42883e+04 1.77729e+04 2.05301e+02 3.41381e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62536e+04 -2.94002e+03 -2.59029e+05 6.00574e+02 -1.45098e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54022e+04 -8.96958e+04 4.08936e+05 2.96545e+02 4.34524e+01 Constr. rmsd 2.97142e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13031999 vol min/aver 0.358! load imb.: force 9.2% pme mesh/force 1.113 Step Time 13032000 26064.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41563e+03 2.42090e+04 1.78665e+04 1.81485e+02 3.51051e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63596e+04 -1.41504e+03 -2.59863e+05 6.47838e+02 -1.44088e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52012e+04 -8.88863e+04 4.08996e+05 2.95469e+02 3.55556e+02 Constr. rmsd 3.05808e-06 DD step 13032999 vol min/aver 0.351 load imb.: force 8.0% pme mesh/force 1.121 Step Time 13033000 26066.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50435e+03 2.38051e+04 1.79262e+04 1.78243e+02 3.46947e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62535e+04 -2.18726e+03 -2.59553e+05 6.50721e+02 -1.44952e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55549e+04 -8.93975e+04 4.08943e+05 2.97362e+02 8.22341e+01 Constr. rmsd 2.95329e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13033999 vol min/aver 0.340! load imb.: force 10.6% pme mesh/force 1.105 Step Time 13034000 26068.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57216e+03 2.41601e+04 1.79002e+04 1.72741e+02 3.43700e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63711e+04 -2.23915e+03 -2.59516e+05 6.31688e+02 -1.44510e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47320e+04 -8.97783e+04 4.08928e+05 2.92957e+02 6.63683e+01 Constr. rmsd 2.99070e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13034999 vol min/aver 0.339! load imb.: force 10.4% pme mesh/force 1.120 Step Time 13035000 26070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62803e+03 2.42831e+04 1.79672e+04 1.53505e+02 3.43418e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63098e+04 -2.19884e+03 -2.58800e+05 6.13560e+02 -1.43610e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56720e+04 -8.79376e+04 4.08867e+05 2.97988e+02 1.61348e+01 Constr. rmsd 3.05684e-06 DD step 13035999 vol min/aver 0.331 load imb.: force 11.3% pme mesh/force 1.068 Step Time 13036000 26072.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39168e+03 2.44901e+04 1.79128e+04 1.68227e+02 3.46393e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64734e+04 -2.49958e+03 -2.58420e+05 5.92837e+02 -1.43427e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53350e+04 -8.80917e+04 4.08914e+05 2.96185e+02 -1.85561e+01 Constr. rmsd 2.95515e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13036999 vol min/aver 0.325! load imb.: force 10.5% pme mesh/force 1.091 Step Time 13037000 26074.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63806e+03 2.43175e+04 1.80050e+04 1.77788e+02 3.47224e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62733e+04 -2.84721e+03 -2.58116e+05 6.36333e+02 -1.43443e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55848e+04 -8.78585e+04 4.09050e+05 2.97522e+02 -6.37413e+02 Constr. rmsd 3.03376e-06 DD step 13037999 vol min/aver 0.355 load imb.: force 13.8% pme mesh/force 1.118 Step Time 13038000 26076.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47349e+03 2.46471e+04 1.80003e+04 1.63297e+02 3.46814e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60767e+04 -2.79747e+03 -2.58223e+05 6.13024e+02 -1.43579e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56294e+04 -8.79493e+04 4.09229e+05 2.97761e+02 -1.58375e+02 Constr. rmsd 2.96831e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13038999 vol min/aver 0.333! load imb.: force 10.1% pme mesh/force 1.077 Step Time 13039000 26078.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36474e+03 2.43009e+04 1.79385e+04 1.78063e+02 3.60566e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61161e+04 -2.29766e+03 -2.59305e+05 6.13057e+02 -1.44485e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54418e+04 -8.90434e+04 4.09381e+05 2.96756e+02 3.63885e+02 Constr. rmsd 2.93428e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13039999 vol min/aver 0.339! load imb.: force 9.3% pme mesh/force 1.089 Step Time 13040000 26080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57359e+03 2.43016e+04 1.79528e+04 1.89566e+02 3.50707e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62189e+04 -2.55861e+03 -2.58638e+05 6.20357e+02 -1.43833e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51498e+04 -8.86828e+04 4.09367e+05 2.95193e+02 1.18620e+02 Constr. rmsd 3.04809e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13040999 vol min/aver 0.315! load imb.: force 9.5% pme mesh/force 1.058 Step Time 13041000 26082.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49541e+03 2.43421e+04 1.80165e+04 2.08148e+02 3.35142e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60541e+04 -2.48738e+03 -2.58771e+05 6.32127e+02 -1.44159e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62780e+04 -8.78807e+04 4.09311e+05 3.01232e+02 8.71261e+01 Constr. rmsd 2.95881e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13041999 vol min/aver 0.347! load imb.: force 10.1% pme mesh/force 1.089 Step Time 13042000 26084.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55705e+03 2.41562e+04 1.81027e+04 1.74768e+02 3.40773e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61839e+04 -2.88812e+03 -2.58094e+05 6.08065e+02 -1.43792e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62597e+04 -8.75320e+04 4.09302e+05 3.01134e+02 -2.03290e+01 Constr. rmsd 3.04569e-06 DD step 13042999 vol min/aver 0.345 load imb.: force 7.0% pme mesh/force 1.115 Step Time 13043000 26086.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44440e+03 2.46254e+04 1.80889e+04 1.86108e+02 3.47221e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61397e+04 -1.71040e+03 -2.59170e+05 6.52323e+02 -1.43271e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62100e+04 -8.70614e+04 4.09276e+05 3.00868e+02 4.45761e+02 Constr. rmsd 3.09607e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13043999 vol min/aver 0.330! load imb.: force 10.7% pme mesh/force 1.075 Step Time 13044000 26088.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53624e+03 2.45427e+04 1.80540e+04 2.07306e+02 3.42524e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62756e+04 -1.91579e+03 -2.59279e+05 5.94219e+02 -1.43559e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54792e+04 -8.80800e+04 4.09351e+05 2.96956e+02 2.28398e+02 Constr. rmsd 3.00950e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13044999 vol min/aver 0.332! load imb.: force 9.1% pme mesh/force 1.106 Step Time 13045000 26090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38360e+03 2.38013e+04 1.78497e+04 2.07900e+02 3.35460e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61762e+04 -1.91122e+03 -2.59366e+05 5.96543e+02 -1.44907e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50850e+04 -8.98218e+04 4.09334e+05 2.94847e+02 -2.49779e+02 Constr. rmsd 3.08727e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13045999 vol min/aver 0.331! load imb.: force 8.8% pme mesh/force 1.114 Step Time 13046000 26092.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56165e+03 2.44454e+04 1.79924e+04 1.74895e+02 3.34467e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59569e+04 -2.08308e+03 -2.59367e+05 5.92662e+02 -1.44381e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49396e+04 -8.94417e+04 4.09428e+05 2.94068e+02 -1.89159e+02 Constr. rmsd 3.01365e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13046999 vol min/aver 0.335! load imb.: force 10.0% pme mesh/force 1.136 Step Time 13047000 26094.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63447e+03 2.43948e+04 1.78991e+04 2.01280e+02 3.30702e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60235e+04 -1.87848e+03 -2.59400e+05 6.39841e+02 -1.44179e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44338e+04 -8.97448e+04 4.09383e+05 2.91361e+02 -1.20147e+02 Constr. rmsd 2.94448e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13047999 vol min/aver 0.323! load imb.: force 10.3% pme mesh/force 1.104 Step Time 13048000 26096.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42483e+03 2.41422e+04 1.79778e+04 2.04453e+02 3.36684e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59972e+04 -1.90525e+03 -2.59151e+05 6.35845e+02 -1.44308e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52801e+04 -8.90274e+04 4.09448e+05 2.95891e+02 -3.25111e+01 Constr. rmsd 2.98689e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13048999 vol min/aver 0.315! load imb.: force 11.2% pme mesh/force 1.097 Step Time 13049000 26098.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51303e+03 2.41498e+04 1.79664e+04 1.60871e+02 3.46720e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63684e+04 -2.24847e+03 -2.59091e+05 6.12164e+02 -1.44102e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47346e+04 -8.93671e+04 4.09583e+05 2.92971e+02 3.10721e+02 Constr. rmsd 3.11805e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13049999 vol min/aver 0.322! load imb.: force 9.0% pme mesh/force 1.114 Step Time 13050000 26100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45470e+03 2.39785e+04 1.79373e+04 1.84826e+02 3.39993e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60803e+04 -2.00438e+03 -2.59107e+05 6.14213e+02 -1.44461e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51175e+04 -8.93439e+04 4.09554e+05 2.95021e+02 2.47872e+02 Constr. rmsd 2.90226e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13050999 vol min/aver 0.335! load imb.: force 11.0% pme mesh/force 1.125 Step Time 13051000 26102.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45943e+03 2.45164e+04 1.78449e+04 2.16841e+02 3.49047e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62277e+04 -2.51525e+03 -2.58647e+05 6.13728e+02 -1.43793e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55256e+04 -8.82675e+04 4.09599e+05 2.97205e+02 -7.84207e+01 Constr. rmsd 2.98044e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13051999 vol min/aver 0.342! load imb.: force 7.8% pme mesh/force 1.145 Step Time 13052000 26104.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42265e+03 2.42529e+04 1.79849e+04 1.71267e+02 3.42642e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61538e+04 -2.35238e+03 -2.59171e+05 6.59551e+02 -1.44452e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50583e+04 -8.93940e+04 4.09639e+05 2.94703e+02 2.26540e+02 Constr. rmsd 3.05576e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13052999 vol min/aver 0.331! load imb.: force 11.5% pme mesh/force 1.101 Step Time 13053000 26106.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46816e+03 2.46304e+04 1.79652e+04 1.77718e+02 3.40373e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62495e+04 -2.66203e+03 -2.58364e+05 5.93997e+02 -1.43538e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47978e+04 -8.87399e+04 4.09699e+05 2.93309e+02 -2.10807e+02 Constr. rmsd 2.90678e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13053999 vol min/aver 0.321! load imb.: force 10.3% pme mesh/force 1.115 Step Time 13054000 26108.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40487e+03 2.45570e+04 1.79830e+04 2.01877e+02 3.46106e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61743e+04 -2.64084e+03 -2.58770e+05 6.02480e+02 -1.44026e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50044e+04 -8.90219e+04 4.09811e+05 2.94415e+02 1.75247e+01 Constr. rmsd 3.00688e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13054999 vol min/aver 0.330! load imb.: force 14.0% pme mesh/force 1.107 Step Time 13055000 26110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49463e+03 2.42071e+04 1.80841e+04 1.93588e+02 3.25904e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62239e+04 -1.80030e+03 -2.59941e+05 5.89383e+02 -1.44689e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54890e+04 -8.92003e+04 4.09732e+05 2.97009e+02 5.11774e+01 Constr. rmsd 3.02277e-06 DD step 13055999 vol min/aver 0.331 load imb.: force 8.6% pme mesh/force 1.104 Step Time 13056000 26112.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34679e+03 2.44080e+04 1.79433e+04 1.60832e+02 3.38668e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61476e+04 -2.25933e+03 -2.58575e+05 6.14192e+02 -1.43827e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56657e+04 -8.81616e+04 4.09945e+05 2.97955e+02 3.39896e+02 Constr. rmsd 3.00516e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13056999 vol min/aver 0.332! load imb.: force 11.5% pme mesh/force 1.131 Step Time 13057000 26114.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50158e+03 2.44460e+04 1.79715e+04 1.72068e+02 3.40620e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60614e+04 -2.68423e+03 -2.58502e+05 6.19846e+02 -1.44008e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57589e+04 -8.82492e+04 4.09951e+05 2.98454e+02 -3.47699e+02 Constr. rmsd 2.90292e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13057999 vol min/aver 0.326! load imb.: force 9.6% pme mesh/force 1.136 Step Time 13058000 26116.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67501e+03 2.39535e+04 1.79901e+04 1.77520e+02 3.47542e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62742e+04 -2.47724e+03 -2.58763e+05 5.76807e+02 -1.44117e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59628e+04 -8.81545e+04 4.10004e+05 2.99545e+02 -1.37105e+02 Constr. rmsd 3.13063e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13058999 vol min/aver 0.327! load imb.: force 13.2% pme mesh/force 1.120 Step Time 13059000 26118.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56934e+03 2.44328e+04 1.81715e+04 1.99043e+02 3.54969e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58549e+04 -2.55836e+03 -2.58580e+05 6.33939e+02 -1.43727e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57301e+04 -8.79971e+04 4.10044e+05 2.98300e+02 -1.71362e+02 Constr. rmsd 3.08734e-06 DD step 13059999 vol min/aver 0.309 load imb.: force 15.2% pme mesh/force 1.091 Step Time 13060000 26120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42874e+03 2.43307e+04 1.78600e+04 2.14191e+02 3.51605e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59531e+04 -2.58290e+03 -2.58414e+05 6.55554e+02 -1.44039e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63304e+04 -8.77083e+04 4.10051e+05 3.01512e+02 7.46293e+02 Constr. rmsd 3.00127e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13060999 vol min/aver 0.306! load imb.: force 13.6% pme mesh/force 1.103 Step Time 13061000 26122.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57003e+03 2.48071e+04 1.80999e+04 1.59298e+02 3.31530e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56452e+04 -1.95793e+03 -2.58838e+05 6.44370e+02 -1.43554e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58966e+04 -8.76578e+04 4.09968e+05 2.99191e+02 -2.96184e+02 Constr. rmsd 3.02343e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13061999 vol min/aver 0.327! load imb.: force 10.7% pme mesh/force 1.093 Step Time 13062000 26124.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61181e+03 2.44641e+04 1.79478e+04 1.94861e+02 3.41026e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57142e+04 -2.34653e+03 -2.58130e+05 6.33231e+02 -1.43501e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59317e+04 -8.75690e+04 4.09993e+05 2.99379e+02 -4.36902e+02 Constr. rmsd 3.22552e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13062999 vol min/aver 0.315! load imb.: force 11.9% pme mesh/force 1.095 Step Time 13063000 26126.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54380e+03 2.45483e+04 1.81350e+04 1.60473e+02 3.46281e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59918e+04 -2.40169e+03 -2.58300e+05 6.74642e+02 -1.43185e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56237e+04 -8.75614e+04 4.10143e+05 2.97730e+02 2.04585e+02 Constr. rmsd 2.94382e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13063999 vol min/aver 0.322! load imb.: force 8.9% pme mesh/force 1.073 Step Time 13064000 26128.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67411e+03 2.41495e+04 1.80516e+04 1.76804e+02 3.51988e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59935e+04 -2.56577e+03 -2.58045e+05 6.37468e+02 -1.43408e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62620e+04 -8.71461e+04 4.10101e+05 3.01147e+02 1.66544e+01 Constr. rmsd 3.09821e-06 DD step 13064999 vol min/aver 0.330 load imb.: force 9.6% pme mesh/force 1.102 Step Time 13065000 26130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50520e+03 2.47888e+04 1.81910e+04 1.99787e+02 3.55550e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59853e+04 -2.41903e+03 -2.57780e+05 5.56904e+02 -1.42417e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62189e+04 -8.61977e+04 4.10171e+05 3.00916e+02 -3.71026e+02 Constr. rmsd 3.07116e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13065999 vol min/aver 0.317! load imb.: force 9.0% pme mesh/force 1.083 Step Time 13066000 26132.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59161e+03 2.39843e+04 1.81533e+04 1.98024e+02 3.48934e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59557e+04 -2.31627e+03 -2.58836e+05 6.15627e+02 -1.44164e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59494e+04 -8.82151e+04 4.10160e+05 2.99473e+02 6.15616e+01 Constr. rmsd 3.13672e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13066999 vol min/aver 0.305! load imb.: force 11.1% pme mesh/force 1.132 Step Time 13067000 26134.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46632e+03 2.41927e+04 1.81252e+04 1.94182e+02 3.42983e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59203e+04 -1.88720e+03 -2.59525e+05 6.32395e+02 -1.44452e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53428e+04 -8.91088e+04 4.10255e+05 2.96226e+02 3.78355e+01 Constr. rmsd 2.97937e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 13067999 vol min/aver 0.315! load imb.: force 10.1% pme mesh/force 1.061 Step Time 13068000 26136.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49325e+03 2.40366e+04 1.79709e+04 2.12850e+02 3.48726e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60880e+04 -1.87132e+03 -2.58719e+05 6.37800e+02 -1.43664e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51995e+04 -8.84646e+04 4.10264e+05 2.95460e+02 -1.54503e+00 Constr. rmsd 3.05069e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13068999 vol min/aver 0.328! load imb.: force 9.3% pme mesh/force 1.107 Step Time 13069000 26138.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49883e+03 2.44683e+04 1.81830e+04 1.95881e+02 3.43697e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56282e+04 -1.76978e+03 -2.59351e+05 6.55212e+02 -1.44055e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51227e+04 -8.89321e+04 4.10374e+05 2.95048e+02 -3.92955e+01 Constr. rmsd 2.88228e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13069999 vol min/aver 0.328! load imb.: force 8.6% pme mesh/force 1.092 Step Time 13070000 26140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41884e+03 2.42549e+04 1.79333e+04 1.79858e+02 3.57305e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60663e+04 -2.37116e+03 -2.58613e+05 6.00613e+02 -1.43957e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53661e+04 -8.85910e+04 4.10475e+05 2.96351e+02 7.72159e+01 Constr. rmsd 2.88923e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13070999 vol min/aver 0.321! load imb.: force 8.9% pme mesh/force 1.081 Step Time 13071000 26142.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56588e+03 2.42611e+04 1.78418e+04 1.87247e+02 3.51019e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60721e+04 -2.16692e+03 -2.58993e+05 6.26796e+02 -1.44095e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55789e+04 -8.85159e+04 4.10413e+05 2.97490e+02 -8.32562e+01 Constr. rmsd 2.99916e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13071999 vol min/aver 0.310! load imb.: force 12.3% pme mesh/force 1.101 Step Time 13072000 26144.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41494e+03 2.46038e+04 1.80501e+04 1.62426e+02 3.49657e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60820e+04 -2.14139e+03 -2.59230e+05 6.27463e+02 -1.43934e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49558e+04 -8.89784e+04 4.10604e+05 2.94155e+02 3.08549e+02 Constr. rmsd 3.04565e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13072999 vol min/aver 0.317! load imb.: force 10.3% pme mesh/force 1.072 Step Time 13073000 26146.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51556e+03 2.40075e+04 1.80964e+04 1.73736e+02 3.48525e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59752e+04 -2.40136e+03 -2.59059e+05 6.22815e+02 -1.44584e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54531e+04 -8.91307e+04 4.10568e+05 2.96817e+02 2.11174e+02 Constr. rmsd 3.05246e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13073999 vol min/aver 0.319! load imb.: force 8.4% pme mesh/force 1.101 Step Time 13074000 26148.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55054e+03 2.42905e+04 1.81126e+04 1.80204e+02 3.37713e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58934e+04 -2.32052e+03 -2.59479e+05 6.34483e+02 -1.44760e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48457e+04 -8.99146e+04 4.10573e+05 2.93566e+02 -4.01159e+02 Constr. rmsd 2.98315e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13074999 vol min/aver 0.314! load imb.: force 9.8% pme mesh/force 1.078 Step Time 13075000 26150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46666e+03 2.39228e+04 1.79027e+04 1.80620e+02 3.35270e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59500e+04 -2.24616e+03 -2.59876e+05 6.43769e+02 -1.45703e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44541e+04 -9.12489e+04 4.10572e+05 2.91470e+02 -1.80740e+02 Constr. rmsd 2.86619e-06 DD step 13075999 vol min/aver 0.316 load imb.: force 10.9% pme mesh/force 1.110 Step Time 13076000 26152.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46346e+03 2.36751e+04 1.80149e+04 1.89305e+02 3.43273e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58055e+04 -2.35286e+03 -2.59902e+05 6.17764e+02 -1.46057e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45813e+04 -9.14753e+04 4.10740e+05 2.92150e+02 2.05657e+02 Constr. rmsd 2.89573e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13076999 vol min/aver 0.314! load imb.: force 7.9% pme mesh/force 1.121 Step Time 13077000 26154.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57618e+03 2.42149e+04 1.80355e+04 2.12135e+02 3.38788e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59084e+04 -1.98936e+03 -2.60055e+05 5.59135e+02 -1.45150e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48538e+04 -9.02959e+04 4.10852e+05 2.93609e+02 -6.11219e+02 Constr. rmsd 2.88082e-06 DD step 13077999 vol min/aver 0.298 load imb.: force 12.6% pme mesh/force 1.105 Step Time 13078000 26156.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47360e+03 2.42532e+04 1.80493e+04 1.72183e+02 3.58872e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58977e+04 -1.85586e+03 -2.59481e+05 6.41362e+02 -1.44261e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52786e+04 -8.89823e+04 4.10720e+05 2.95883e+02 4.66278e+01 Constr. rmsd 3.06278e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13078999 vol min/aver 0.309! load imb.: force 13.3% pme mesh/force 1.077 Step Time 13079000 26158.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63365e+03 2.46153e+04 1.82204e+04 1.96413e+02 3.44684e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58149e+04 -2.39228e+03 -2.58582e+05 6.12029e+02 -1.43435e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56626e+04 -8.77720e+04 4.10754e+05 2.97938e+02 1.49420e+02 Constr. rmsd 3.12094e-06 DD step 13079999 vol min/aver 0.299 load imb.: force 8.3% pme mesh/force 1.102 Step Time 13080000 26160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55918e+03 2.44054e+04 1.80218e+04 1.81061e+02 3.45489e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59724e+04 -2.96999e+03 -2.58100e+05 6.41925e+02 -1.43833e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56873e+04 -8.81459e+04 4.10738e+05 2.98070e+02 -6.93545e+01 Constr. rmsd 3.05297e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13080999 vol min/aver 0.301! load imb.: force 9.8% pme mesh/force 1.133 Step Time 13081000 26162.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47428e+03 2.45024e+04 1.80260e+04 1.98846e+02 3.54590e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57882e+04 -2.90304e+03 -2.58108e+05 6.54413e+02 -1.43821e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58691e+04 -8.79522e+04 4.10808e+05 2.99043e+02 4.59485e+01 Constr. rmsd 3.07163e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13081999 vol min/aver 0.308! load imb.: force 11.5% pme mesh/force 1.117 Step Time 13082000 26164.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43053e+03 2.45073e+04 1.79552e+04 2.01300e+02 3.42114e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58077e+04 -2.34036e+03 -2.58773e+05 6.20775e+02 -1.44169e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59510e+04 -8.82178e+04 4.10843e+05 2.99482e+02 1.17399e+00 Constr. rmsd 2.95322e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13082999 vol min/aver 0.311! load imb.: force 12.8% pme mesh/force 1.102 Step Time 13083000 26166.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56687e+03 2.41046e+04 1.80198e+04 2.12315e+02 3.46088e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59994e+04 -2.41069e+03 -2.58547e+05 6.26396e+02 -1.43967e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55742e+04 -8.83927e+04 4.10928e+05 2.97465e+02 -5.38847e+01 Constr. rmsd 2.98173e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13083999 vol min/aver 0.298! load imb.: force 10.0% pme mesh/force 1.085 Step Time 13084000 26168.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39707e+03 2.43414e+04 1.79716e+04 1.58221e+02 3.42888e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59159e+04 -1.71365e+03 -2.60100e+05 6.15445e+02 -1.44985e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54679e+04 -8.95172e+04 4.11008e+05 2.96896e+02 1.47562e+02 Constr. rmsd 2.98242e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13084999 vol min/aver 0.322! load imb.: force 10.3% pme mesh/force 1.101 Step Time 13085000 26170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43266e+03 2.46106e+04 1.81266e+04 2.02455e+02 3.43022e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59329e+04 -1.87222e+03 -2.58859e+05 6.15182e+02 -1.43381e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54710e+04 -8.79100e+04 4.10965e+05 2.96913e+02 3.87947e+02 Constr. rmsd 3.04922e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13085999 vol min/aver 0.310! load imb.: force 13.9% pme mesh/force 1.080 Step Time 13086000 26172.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42370e+03 2.45328e+04 1.78910e+04 2.24508e+02 3.41038e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57982e+04 -2.50505e+03 -2.58927e+05 6.37673e+02 -1.44514e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58566e+04 -8.86569e+04 4.10895e+05 2.98977e+02 -7.08653e+01 Constr. rmsd 3.06561e-06 DD step 13086999 vol min/aver 0.325 load imb.: force 11.3% pme mesh/force 1.081 Step Time 13087000 26174.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60080e+03 2.43796e+04 1.80360e+04 2.18216e+02 3.49005e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58746e+04 -1.79945e+03 -2.58788e+05 6.22966e+02 -1.43366e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57442e+04 -8.76214e+04 4.11005e+05 2.98375e+02 -1.28293e+01 Constr. rmsd 3.04458e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13087999 vol min/aver 0.325! load imb.: force 9.9% pme mesh/force 1.058 Step Time 13088000 26176.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52551e+03 2.41903e+04 1.79737e+04 1.55314e+02 3.48128e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58520e+04 -2.10206e+03 -2.58399e+05 6.38388e+02 -1.43685e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53879e+04 -8.82970e+04 4.10880e+05 2.96468e+02 5.04303e+02 Constr. rmsd 3.03894e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13088999 vol min/aver 0.325! load imb.: force 12.8% pme mesh/force 1.108 Step Time 13089000 26178.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42488e+03 2.44128e+04 1.80401e+04 1.92771e+02 3.37768e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59219e+04 -2.37681e+03 -2.59090e+05 6.08963e+02 -1.44488e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53027e+04 -8.91851e+04 4.10955e+05 2.96012e+02 -1.78912e+02 Constr. rmsd 3.04694e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13089999 vol min/aver 0.337! load imb.: force 11.8% pme mesh/force 1.097 Step Time 13090000 26180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50158e+03 2.40814e+04 1.81117e+04 1.93807e+02 3.30333e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57600e+04 -2.23936e+03 -2.58396e+05 6.00881e+02 -1.44083e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52836e+04 -8.87995e+04 4.10898e+05 2.95910e+02 -4.56008e+02 Constr. rmsd 3.01557e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13090999 vol min/aver 0.326! load imb.: force 10.8% pme mesh/force 1.128 Step Time 13091000 26182.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50241e+03 2.44967e+04 1.80244e+04 1.64699e+02 3.46644e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58258e+04 -2.22363e+03 -2.58326e+05 6.02446e+02 -1.43467e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55837e+04 -8.78831e+04 4.10968e+05 2.97516e+02 -1.84753e+02 Constr. rmsd 3.03638e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13091999 vol min/aver 0.315! load imb.: force 10.5% pme mesh/force 1.105 Step Time 13092000 26184.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46859e+03 2.44572e+04 1.79740e+04 1.53701e+02 3.49884e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60608e+04 -1.72930e+03 -2.59404e+05 5.94526e+02 -1.43925e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51511e+04 -8.87741e+04 4.11198e+05 2.95201e+02 1.06371e+02 Constr. rmsd 2.96508e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13092999 vol min/aver 0.326! load imb.: force 10.0% pme mesh/force 1.061 Step Time 13093000 26186.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63821e+03 2.41256e+04 1.78793e+04 1.90382e+02 3.49228e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60649e+04 -3.06211e+03 -2.58745e+05 5.77205e+02 -1.44839e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51461e+04 -8.96928e+04 4.11346e+05 2.95174e+02 7.27771e+01 Constr. rmsd 3.10208e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13093999 vol min/aver 0.331! load imb.: force 12.1% pme mesh/force 1.085 Step Time 13094000 26188.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57641e+03 2.45147e+04 1.79897e+04 1.71854e+02 3.49406e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60829e+04 -2.38500e+03 -2.59504e+05 5.76291e+02 -1.44483e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52202e+04 -8.92629e+04 4.11527e+05 2.95570e+02 2.38171e+02 Constr. rmsd 2.97348e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13094999 vol min/aver 0.333! load imb.: force 8.6% pme mesh/force 1.080 Step Time 13095000 26190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41293e+03 2.43222e+04 1.80550e+04 1.97750e+02 3.47880e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63212e+04 -2.65835e+03 -2.59583e+05 5.45982e+02 -1.44907e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57476e+04 -8.91595e+04 4.11491e+05 2.98393e+02 6.72003e+01 Constr. rmsd 3.06903e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13095999 vol min/aver 0.324! load imb.: force 15.7% pme mesh/force 1.115 Step Time 13096000 26192.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45001e+03 2.42118e+04 1.79354e+04 2.21212e+02 3.42935e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62414e+04 -2.65604e+03 -2.59181e+05 5.73142e+02 -1.44775e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53723e+04 -8.94029e+04 4.11531e+05 2.96385e+02 9.56335e+01 Constr. rmsd 3.06445e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13096999 vol min/aver 0.324! load imb.: force 11.9% pme mesh/force 1.060 Step Time 13097000 26194.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51683e+03 2.42478e+04 1.78760e+04 2.19902e+02 3.37093e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63068e+04 -1.37494e+03 -2.60476e+05 5.90811e+02 -1.44722e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49488e+04 -8.97731e+04 4.11414e+05 2.94118e+02 8.03955e+01 Constr. rmsd 3.01125e-06 DD step 13097999 vol min/aver 0.315 load imb.: force 10.3% pme mesh/force 1.115 Step Time 13098000 26196.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51107e+03 2.45008e+04 1.82217e+04 1.98308e+02 3.47705e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63433e+04 -3.01223e+03 -2.58773e+05 6.23352e+02 -1.43910e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53503e+04 -8.85593e+04 4.11450e+05 2.96267e+02 -2.53839e+02 Constr. rmsd 3.00773e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13098999 vol min/aver 0.311! load imb.: force 10.2% pme mesh/force 1.117 Step Time 13099000 26198.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53891e+03 2.44743e+04 1.80508e+04 1.87615e+02 3.35092e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58610e+04 -2.00471e+03 -2.59101e+05 6.19875e+02 -1.44022e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54720e+04 -8.85498e+04 4.11452e+05 2.96918e+02 -1.66576e+02 Constr. rmsd 3.00756e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13099999 vol min/aver 0.306! load imb.: force 10.0% pme mesh/force 1.077 Step Time 13100000 26200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57208e+03 2.43457e+04 1.80368e+04 1.92643e+02 3.36592e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61647e+04 -2.36454e+03 -2.58047e+05 5.61967e+02 -1.43172e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52378e+04 -8.79341e+04 4.11462e+05 2.95665e+02 -2.61426e+02 Constr. rmsd 3.09808e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13100999 vol min/aver 0.321! load imb.: force 8.8% pme mesh/force 1.118 Step Time 13101000 26202.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50702e+03 2.40024e+04 1.80061e+04 2.04599e+02 3.52835e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60967e+04 -2.78786e+03 -2.58118e+05 5.79525e+02 -1.43981e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60468e+04 -8.79343e+04 4.11582e+05 2.99995e+02 -1.82878e+02 Constr. rmsd 3.14589e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13101999 vol min/aver 0.323! load imb.: force 11.9% pme mesh/force 1.083 Step Time 13102000 26204.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54125e+03 2.44581e+04 1.81538e+04 1.85243e+02 3.56392e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61607e+04 -2.32413e+03 -2.58494e+05 6.32971e+02 -1.43122e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60235e+04 -8.70984e+04 4.11642e+05 2.99870e+02 5.71660e+02 Constr. rmsd 2.89963e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13102999 vol min/aver 0.333! load imb.: force 12.9% pme mesh/force 1.087 Step Time 13103000 26206.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57062e+03 2.45200e+04 1.79799e+04 1.89170e+02 3.36350e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61000e+04 -2.12654e+03 -2.58886e+05 5.70325e+02 -1.43719e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59136e+04 -8.78059e+04 4.11695e+05 2.99282e+02 3.07517e+02 Constr. rmsd 3.11176e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13103999 vol min/aver 0.322! load imb.: force 12.1% pme mesh/force 1.065 Step Time 13104000 26208.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53973e+03 2.43580e+04 1.80557e+04 1.65877e+02 3.44165e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60280e+04 -2.84526e+03 -2.57729e+05 6.06280e+02 -1.43379e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57916e+04 -8.75877e+04 4.11788e+05 2.98629e+02 1.89386e+02 Constr. rmsd 3.10674e-06 DD step 13104999 vol min/aver 0.325 load imb.: force 10.6% pme mesh/force 1.140 Step Time 13105000 26210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36750e+03 2.42826e+04 1.81313e+04 1.88257e+02 3.53944e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60797e+04 -3.07030e+03 -2.58268e+05 6.16836e+02 -1.44133e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49065e+04 -8.92261e+04 4.11815e+05 2.93891e+02 -5.76460e+02 Constr. rmsd 2.99166e-06 DD step 13105999 vol min/aver 0.335 load imb.: force 9.9% pme mesh/force 1.123 Step Time 13106000 26212.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60347e+03 2.41224e+04 1.80474e+04 1.85115e+02 3.30310e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61754e+04 -2.23016e+03 -2.59612e+05 6.19124e+02 -1.44786e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55218e+04 -8.92641e+04 4.11967e+05 2.97185e+02 -5.60022e+02 Constr. rmsd 2.97140e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13106999 vol min/aver 0.342! load imb.: force 12.8% pme mesh/force 1.108 Step Time 13107000 26214.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47659e+03 2.43562e+04 1.78780e+04 2.17132e+02 3.38832e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62634e+04 -2.60704e+03 -2.58512e+05 6.00913e+02 -1.43939e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60524e+04 -8.78862e+04 4.11924e+05 3.00025e+02 -1.39717e+01 Constr. rmsd 3.12616e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13107999 vol min/aver 0.338! load imb.: force 19.4% pme mesh/force 1.014 Step Time 13108000 26216.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62494e+03 2.45953e+04 1.78518e+04 1.74699e+02 3.41084e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60597e+04 -2.26348e+03 -2.58533e+05 6.26590e+02 -1.43453e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59664e+04 -8.74861e+04 4.12098e+05 2.99564e+02 3.82535e+02 Constr. rmsd 3.00848e-06 DD step 13108999 vol min/aver 0.325 load imb.: force 10.7% pme mesh/force 1.095 Step Time 13109000 26218.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49819e+03 2.47133e+04 1.78640e+04 1.79957e+02 3.42118e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60151e+04 -2.39924e+03 -2.58612e+05 6.20967e+02 -1.43699e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60735e+04 -8.76253e+04 4.12026e+05 3.00138e+02 -1.16782e+02 Constr. rmsd 2.94439e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13109999 vol min/aver 0.321! load imb.: force 8.8% pme mesh/force 1.093 Step Time 13110000 26220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52741e+03 2.46967e+04 1.79291e+04 1.93844e+02 3.50976e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61016e+04 -2.34569e+03 -2.58654e+05 5.89626e+02 -1.43452e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53459e+04 -8.81059e+04 4.11969e+05 2.96243e+02 2.65567e+02 Constr. rmsd 2.86251e-06 DD step 13110999 vol min/aver 0.317 load imb.: force 11.5% pme mesh/force 1.065 Step Time 13111000 26222.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40193e+03 2.37902e+04 1.82350e+04 1.95103e+02 3.55335e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61414e+04 -2.32239e+03 -2.59099e+05 5.97672e+02 -1.44507e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48477e+04 -8.96595e+04 4.12017e+05 2.93576e+02 -8.91509e+01 Constr. rmsd 3.07917e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13111999 vol min/aver 0.315! load imb.: force 10.6% pme mesh/force 1.116 Step Time 13112000 26224.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37185e+03 2.39163e+04 1.80953e+04 1.93473e+02 3.44948e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59610e+04 -1.94655e+03 -2.59581e+05 6.12222e+02 -1.44928e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48858e+04 -9.00424e+04 4.12014e+05 2.93780e+02 -1.95467e+02 Constr. rmsd 2.93004e-06 DD step 13112999 vol min/aver 0.314 load imb.: force 10.3% pme mesh/force 1.095 Step Time 13113000 26226.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42102e+03 2.37154e+04 1.79137e+04 1.55428e+02 3.45673e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59800e+04 -2.77725e+03 -2.58114e+05 5.77279e+02 -1.44672e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53473e+04 -8.93246e+04 4.12007e+05 2.96251e+02 -1.44305e+00 Constr. rmsd 2.95154e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13113999 vol min/aver 0.333! load imb.: force 8.9% pme mesh/force 1.115 Step Time 13114000 26228.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59916e+03 2.46222e+04 1.79950e+04 1.89932e+02 3.42565e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61335e+04 -2.17205e+03 -2.58984e+05 5.83464e+02 -1.43607e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55777e+04 -8.80292e+04 4.11969e+05 2.97484e+02 -2.83183e+02 Constr. rmsd 2.99854e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13114999 vol min/aver 0.315! load imb.: force 12.3% pme mesh/force 1.065 Step Time 13115000 26230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51369e+03 2.43187e+04 1.79560e+04 1.98561e+02 3.39599e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58330e+04 -2.43587e+03 -2.58485e+05 5.98621e+02 -1.44106e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48211e+04 -8.92850e+04 4.12073e+05 2.93434e+02 1.36932e+01 Constr. rmsd 3.05944e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13115999 vol min/aver 0.335! load imb.: force 11.9% pme mesh/force 1.073 Step Time 13116000 26232.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55683e+03 2.43394e+04 1.80560e+04 2.20823e+02 3.48310e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61970e+04 -2.05563e+03 -2.59125e+05 5.56944e+02 -1.43771e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51660e+04 -8.86045e+04 4.12224e+05 2.95280e+02 1.03741e+02 Constr. rmsd 2.92976e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13116999 vol min/aver 0.333! load imb.: force 11.6% pme mesh/force 1.063 Step Time 13117000 26234.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54659e+03 2.40099e+04 1.79645e+04 1.75829e+02 3.48670e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61725e+04 -2.14469e+03 -2.59565e+05 6.04897e+02 -1.44748e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50826e+04 -8.96658e+04 4.12268e+05 2.94833e+02 2.02304e+02 Constr. rmsd 2.99201e-06 DD step 13117999 vol min/aver 0.342 load imb.: force 8.2% pme mesh/force 1.089 Step Time 13118000 26236.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45096e+03 2.46871e+04 1.79521e+04 2.07944e+02 3.43085e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58984e+04 -2.51815e+03 -2.58845e+05 6.12734e+02 -1.44123e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54872e+04 -8.86361e+04 4.12283e+05 2.96999e+02 3.01018e+02 Constr. rmsd 2.92146e-06 DD step 13118999 vol min/aver 0.300 load imb.: force 10.8% pme mesh/force 1.088 Step Time 13119000 26238.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44438e+03 2.42233e+04 1.78015e+04 1.34218e+02 3.39184e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60479e+04 -1.78725e+03 -2.59457e+05 6.12984e+02 -1.44589e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47151e+04 -8.98734e+04 4.12165e+05 2.92867e+02 -2.26612e+02 Constr. rmsd 2.98068e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13119999 vol min/aver 0.322! load imb.: force 9.8% pme mesh/force 1.068 Step Time 13120000 26240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59095e+03 2.42824e+04 1.80284e+04 1.76462e+02 3.53768e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60134e+04 -1.81709e+03 -2.59979e+05 5.95445e+02 -1.44572e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55243e+04 -8.90475e+04 4.12288e+05 2.97198e+02 -1.96663e+02 Constr. rmsd 2.99888e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13120999 vol min/aver 0.339! load imb.: force 8.6% pme mesh/force 1.084 Step Time 13121000 26242.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58281e+03 2.37098e+04 1.80949e+04 1.88867e+02 3.47274e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58713e+04 -2.61952e+03 -2.58116e+05 6.52389e+02 -1.44163e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49128e+04 -8.92503e+04 4.12362e+05 2.93925e+02 -1.25080e+02 Constr. rmsd 2.88602e-06 DD step 13121999 vol min/aver 0.327 load imb.: force 11.1% pme mesh/force 1.098 Step Time 13122000 26244.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38747e+03 2.45986e+04 1.79111e+04 1.54497e+02 3.41129e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58558e+04 -1.72660e+03 -2.59863e+05 6.46462e+02 -1.44624e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46124e+04 -9.00120e+04 4.12572e+05 2.92317e+02 5.58133e+02 Constr. rmsd 2.99045e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13122999 vol min/aver 0.328! load imb.: force 8.9% pme mesh/force 1.109 Step Time 13123000 26246.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42801e+03 2.45374e+04 1.80369e+04 1.98142e+02 3.54026e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60955e+04 -2.05639e+03 -2.59395e+05 6.28355e+02 -1.43986e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50199e+04 -8.89665e+04 4.12518e+05 2.94498e+02 -3.25528e+00 Constr. rmsd 3.10141e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13123999 vol min/aver 0.320! load imb.: force 14.3% pme mesh/force 1.110 Step Time 13124000 26248.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48267e+03 2.40714e+04 1.80812e+04 2.36191e+02 3.40063e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58729e+04 -2.55914e+03 -2.58747e+05 6.12897e+02 -1.44548e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53995e+04 -8.91487e+04 4.12462e+05 2.96530e+02 9.01781e+00 Constr. rmsd 3.00154e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13124999 vol min/aver 0.313! load imb.: force 9.9% pme mesh/force 1.124 Step Time 13125000 26250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42963e+03 2.44323e+04 1.81006e+04 2.03514e+02 3.37382e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58590e+04 -1.95192e+03 -2.59225e+05 5.90339e+02 -1.44187e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55053e+04 -8.86820e+04 4.12443e+05 2.97096e+02 2.37188e+02 Constr. rmsd 3.05485e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13125999 vol min/aver 0.323! load imb.: force 10.9% pme mesh/force 1.106 Step Time 13126000 26252.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48022e+03 2.42096e+04 1.80704e+04 1.80974e+02 3.47046e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60853e+04 -2.04820e+03 -2.59763e+05 6.41136e+02 -1.44673e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49715e+04 -8.97014e+04 4.12623e+05 2.94239e+02 -1.09819e+01 Constr. rmsd 2.89127e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13126999 vol min/aver 0.317! load imb.: force 10.6% pme mesh/force 1.106 Step Time 13127000 26254.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.73090e+03 2.38989e+04 1.81490e+04 1.70795e+02 3.38758e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59504e+04 -2.42001e+03 -2.59355e+05 6.26954e+02 -1.44860e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49545e+04 -8.99059e+04 4.12576e+05 2.94148e+02 -5.78239e+02 Constr. rmsd 2.89058e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13127999 vol min/aver 0.324! load imb.: force 10.6% pme mesh/force 1.155 Step Time 13128000 26256.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51913e+03 2.44252e+04 1.80689e+04 1.75085e+02 3.31999e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58573e+04 -1.83577e+03 -2.59753e+05 5.72241e+02 -1.44651e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47105e+04 -8.99405e+04 4.12714e+05 2.92842e+02 -2.19029e+02 Constr. rmsd 2.91017e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13128999 vol min/aver 0.310! load imb.: force 16.1% pme mesh/force 1.079 Step Time 13129000 26258.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35160e+03 2.44099e+04 1.79645e+04 1.62743e+02 3.40847e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58159e+04 -2.64971e+03 -2.58912e+05 5.60704e+02 -1.44888e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42248e+04 -9.06631e+04 4.12907e+05 2.90242e+02 -2.44299e+02 Constr. rmsd 3.04139e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13129999 vol min/aver 0.321! load imb.: force 7.8% pme mesh/force 1.101 Step Time 13130000 26260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44628e+03 2.44452e+04 1.79231e+04 1.66263e+02 3.37950e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59704e+04 -2.20911e+03 -2.60001e+05 5.74594e+02 -1.45305e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57535e+04 -8.95517e+04 4.12899e+05 2.98425e+02 3.68670e+02 Constr. rmsd 3.00926e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13130999 vol min/aver 0.322! load imb.: force 12.5% pme mesh/force 1.092 Step Time 13131000 26262.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57713e+03 2.41841e+04 1.80539e+04 1.63076e+02 3.41586e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60655e+04 -1.72277e+03 -2.59529e+05 5.98277e+02 -1.44194e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51577e+04 -8.90361e+04 4.12875e+05 2.95236e+02 1.55772e+02 Constr. rmsd 3.02573e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13131999 vol min/aver 0.322! load imb.: force 11.0% pme mesh/force 1.087 Step Time 13132000 26264.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68186e+03 2.41197e+04 1.80956e+04 1.80473e+02 3.38378e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59284e+04 -2.24325e+03 -2.59096e+05 6.06725e+02 -1.44343e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52388e+04 -8.91040e+04 4.12920e+05 2.95670e+02 -2.34711e+02 Constr. rmsd 3.01715e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13132999 vol min/aver 0.330! load imb.: force 8.8% pme mesh/force 1.107 Step Time 13133000 26266.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65994e+03 2.41293e+04 1.79857e+04 2.11176e+02 3.34644e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57711e+04 -1.92035e+03 -2.59359e+05 5.69410e+02 -1.44607e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46709e+04 -8.99358e+04 4.12814e+05 2.92630e+02 -5.05399e+02 Constr. rmsd 2.93705e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13133999 vol min/aver 0.346! load imb.: force 10.3% pme mesh/force 1.085 Step Time 13134000 26268.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41465e+03 2.38190e+04 1.80053e+04 1.43415e+02 3.40547e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58887e+04 -2.98188e+03 -2.58990e+05 6.19613e+02 -1.45676e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47038e+04 -9.09718e+04 4.12911e+05 2.92806e+02 -2.58966e+02 Constr. rmsd 3.10676e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13134999 vol min/aver 0.330! load imb.: force 11.5% pme mesh/force 1.091 Step Time 13135000 26270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50519e+03 2.42313e+04 1.81240e+04 2.34704e+02 3.43220e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60137e+04 -2.35794e+03 -2.59224e+05 6.06289e+02 -1.44435e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52675e+04 -8.91673e+04 4.12928e+05 2.95823e+02 -1.85480e+02 Constr. rmsd 2.92995e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13135999 vol min/aver 0.342! load imb.: force 12.2% pme mesh/force 1.078 Step Time 13136000 26272.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47470e+03 2.44897e+04 1.80530e+04 1.63748e+02 3.43132e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60023e+04 -2.42225e+03 -2.58844e+05 5.88481e+02 -1.44063e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54123e+04 -8.86510e+04 4.13111e+05 2.96599e+02 3.20701e+02 Constr. rmsd 2.95204e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13136999 vol min/aver 0.310! load imb.: force 9.1% pme mesh/force 1.176 Step Time 13137000 26274.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53788e+03 2.44902e+04 1.80029e+04 1.97671e+02 3.42420e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56923e+04 -3.16841e+03 -2.57315e+05 6.15817e+02 -1.43523e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54514e+04 -8.80712e+04 4.12977e+05 2.96808e+02 -4.78354e+02 Constr. rmsd 2.92095e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13137999 vol min/aver 0.326! load imb.: force 12.9% pme mesh/force 1.088 Step Time 13138000 26276.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48979e+03 2.39968e+04 1.79753e+04 1.72624e+02 3.36346e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56335e+04 -2.48694e+03 -2.59399e+05 6.39426e+02 -1.45615e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45622e+04 -9.10531e+04 4.13155e+05 2.92048e+02 -3.27427e+02 Constr. rmsd 2.77820e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13138999 vol min/aver 0.333! load imb.: force 7.8% pme mesh/force 1.151 Step Time 13139000 26278.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.17109e+03 2.36562e+04 1.80732e+04 2.02528e+02 3.36530e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57996e+04 -2.59043e+03 -2.59409e+05 5.82079e+02 -1.46149e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48566e+04 -9.12924e+04 4.13158e+05 2.93624e+02 -3.39714e+02 Constr. rmsd 2.90723e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13139999 vol min/aver 0.329! load imb.: force 10.7% pme mesh/force 1.054 Step Time 13140000 26280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45968e+03 2.38396e+04 1.80781e+04 1.57169e+02 3.39534e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58608e+04 -2.67716e+03 -2.58747e+05 6.31569e+02 -1.45002e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52677e+04 -8.97345e+04 4.13074e+05 2.95825e+02 -1.27447e+02 Constr. rmsd 3.10657e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13140999 vol min/aver 0.343! load imb.: force 10.6% pme mesh/force 1.113 Step Time 13141000 26282.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22461e+03 2.42459e+04 1.79982e+04 1.82880e+02 3.52957e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61196e+04 -2.46892e+03 -2.59061e+05 6.46658e+02 -1.44583e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53845e+04 -8.91980e+04 4.13107e+05 2.96450e+02 9.90497e+01 Constr. rmsd 3.01138e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13141999 vol min/aver 0.318! load imb.: force 10.9% pme mesh/force 1.061 Step Time 13142000 26284.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52951e+03 2.46520e+04 1.79711e+04 1.55030e+02 3.42401e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58620e+04 -2.78988e+03 -2.57919e+05 5.91723e+02 -1.43523e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57459e+04 -8.77776e+04 4.13066e+05 2.98384e+02 5.12237e+00 Constr. rmsd 3.04580e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13142999 vol min/aver 0.331! load imb.: force 11.3% pme mesh/force 1.099 Step Time 13143000 26286.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44816e+03 2.42704e+04 1.79530e+04 1.81915e+02 3.54431e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61341e+04 -2.73988e+03 -2.57685e+05 6.62224e+02 -1.43230e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47956e+04 -8.84348e+04 4.13182e+05 2.93298e+02 -3.14241e+02 Constr. rmsd 3.02859e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13143999 vol min/aver 0.333! load imb.: force 7.4% pme mesh/force 1.106 Step Time 13144000 26288.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52481e+03 2.40137e+04 1.80296e+04 1.98069e+02 3.48981e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59418e+04 -2.45530e+03 -2.58544e+05 6.34052e+02 -1.44167e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52410e+04 -8.89259e+04 4.13302e+05 2.95682e+02 -3.49320e+01 Constr. rmsd 2.96292e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13144999 vol min/aver 0.336! load imb.: force 10.6% pme mesh/force 1.086 Step Time 13145000 26290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53832e+03 2.43951e+04 1.79079e+04 1.99275e+02 3.43713e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58886e+04 -2.91519e+03 -2.57471e+05 6.14489e+02 -1.43405e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50173e+04 -8.83881e+04 4.13166e+05 2.94484e+02 -3.67272e+02 Constr. rmsd 2.90629e-06 DD step 13145999 vol min/aver 0.317 load imb.: force 7.7% pme mesh/force 1.104 Step Time 13146000 26292.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67725e+03 2.46850e+04 1.80435e+04 1.76684e+02 3.41082e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57824e+04 -2.29383e+03 -2.57517e+05 5.80471e+02 -1.42455e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54056e+04 -8.70493e+04 4.13321e+05 2.96563e+02 2.51675e+02 Constr. rmsd 3.01989e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13146999 vol min/aver 0.322! load imb.: force 9.9% pme mesh/force 1.110 Step Time 13147000 26294.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63783e+03 2.42906e+04 1.80123e+04 1.96621e+02 3.42316e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61222e+04 -2.19265e+03 -2.58935e+05 5.82878e+02 -1.43862e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54625e+04 -8.83993e+04 4.13424e+05 2.96867e+02 8.66503e+01 Constr. rmsd 3.08155e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13147999 vol min/aver 0.334! load imb.: force 13.0% pme mesh/force 1.108 Step Time 13148000 26296.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55951e+03 2.47340e+04 1.80356e+04 1.65893e+02 3.50755e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59611e+04 -2.07401e+03 -2.58703e+05 6.43078e+02 -1.43171e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56443e+04 -8.75262e+04 4.13326e+05 2.97840e+02 1.83756e+02 Constr. rmsd 3.00757e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13148999 vol min/aver 0.331! load imb.: force 10.8% pme mesh/force 1.114 Step Time 13149000 26298.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62145e+03 2.44490e+04 1.79711e+04 1.90096e+02 3.53854e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60913e+04 -2.90265e+03 -2.57936e+05 6.23901e+02 -1.43353e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53433e+04 -8.80098e+04 4.13340e+05 2.96229e+02 -2.30774e+02 Constr. rmsd 2.94357e-06 DD step 13149999 vol min/aver 0.334 load imb.: force 8.4% pme mesh/force 1.133 Step Time 13150000 26300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45454e+03 2.45203e+04 1.79590e+04 1.82710e+02 3.39752e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57693e+04 -2.14239e+03 -2.58651e+05 6.09100e+02 -1.43901e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53821e+04 -8.85188e+04 4.13373e+05 2.96437e+02 5.13680e+01 Constr. rmsd 3.02728e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13150999 vol min/aver 0.336! load imb.: force 11.2% pme mesh/force 1.085 Step Time 13151000 26302.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29039e+03 2.44679e+04 1.78729e+04 1.65956e+02 3.42710e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57401e+04 -2.36290e+03 -2.58796e+05 6.14573e+02 -1.44580e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54007e+04 -8.91794e+04 4.13558e+05 2.96536e+02 1.53164e+02 Constr. rmsd 2.98388e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 13151999 vol min/aver 0.330! load imb.: force 9.4% pme mesh/force 1.109 Step Time 13152000 26304.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58148e+03 2.41190e+04 1.78752e+04 1.82154e+02 3.39924e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58530e+04 -3.30893e+03 -2.57754e+05 6.27648e+02 -1.44426e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49362e+04 -8.94894e+04 4.13498e+05 2.94050e+02 -4.44078e+02 Constr. rmsd 2.93473e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13152999 vol min/aver 0.348! load imb.: force 9.3% pme mesh/force 1.130 Step Time 13153000 26306.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52525e+03 2.42173e+04 1.78188e+04 1.76837e+02 3.53535e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58006e+04 -2.21642e+03 -2.59310e+05 6.31213e+02 -1.44821e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51338e+04 -8.96874e+04 4.13679e+05 2.95108e+02 -6.86978e+00 Constr. rmsd 2.97880e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13153999 vol min/aver 0.331! load imb.: force 9.9% pme mesh/force 1.113 Step Time 13154000 26308.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35995e+03 2.40908e+04 1.78549e+04 1.70658e+02 3.39905e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57819e+04 -1.82903e+03 -2.60180e+05 6.14042e+02 -1.45737e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49804e+04 -9.07570e+04 4.13651e+05 2.94286e+02 -5.79730e+01 Constr. rmsd 2.94016e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13154999 vol min/aver 0.335! load imb.: force 13.8% pme mesh/force 1.110 Step Time 13155000 26310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45569e+03 2.39443e+04 1.77646e+04 1.87800e+02 3.31333e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56767e+04 -2.16386e+03 -2.58857e+05 6.09769e+02 -1.45068e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51689e+04 -8.98996e+04 4.13777e+05 2.95296e+02 -4.29665e+01 Constr. rmsd 2.87999e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13155999 vol min/aver 0.329! load imb.: force 9.3% pme mesh/force 1.136 Step Time 13156000 26312.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36453e+03 2.45984e+04 1.78790e+04 1.85594e+02 3.39693e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57510e+04 -2.63890e+03 -2.58298e+05 6.20698e+02 -1.44141e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58742e+04 -8.82670e+04 4.13754e+05 2.99071e+02 3.80480e+02 Constr. rmsd 2.91325e-06 DD step 13156999 vol min/aver 0.312 load imb.: force 12.3% pme mesh/force 1.069 Step Time 13157000 26314.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50244e+03 2.43420e+04 1.79691e+04 1.85511e+02 3.45044e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56734e+04 -2.67959e+03 -2.58224e+05 5.91219e+02 -1.44189e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46671e+04 -8.95223e+04 4.13847e+05 2.92610e+02 7.64660e+01 Constr. rmsd 2.97839e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13157999 vol min/aver 0.324! load imb.: force 13.1% pme mesh/force 1.092 Step Time 13158000 26316.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53725e+03 2.44178e+04 1.78685e+04 1.72869e+02 3.40701e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57673e+04 -1.89516e+03 -2.58772e+05 6.20766e+02 -1.43875e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56052e+04 -8.82701e+04 4.13876e+05 2.97631e+02 3.47138e+02 Constr. rmsd 3.12674e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13158999 vol min/aver 0.327! load imb.: force 13.1% pme mesh/force 1.055 Step Time 13159000 26318.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45729e+03 2.46428e+04 1.78135e+04 1.70623e+02 3.42494e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59376e+04 -2.10463e+03 -2.58948e+05 6.11680e+02 -1.43994e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51081e+04 -8.88857e+04 4.13855e+05 2.94970e+02 -1.34901e+01 Constr. rmsd 2.95750e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13159999 vol min/aver 0.325! load imb.: force 12.2% pme mesh/force 1.122 Step Time 13160000 26320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46643e+03 2.44503e+04 1.77160e+04 1.72156e+02 3.36808e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61055e+04 -3.19451e+03 -2.57862e+05 6.20940e+02 -1.44158e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52627e+04 -8.88948e+04 4.13765e+05 2.95797e+02 -9.00678e+02 Constr. rmsd 3.00347e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13160999 vol min/aver 0.318! load imb.: force 10.2% pme mesh/force 1.102 Step Time 13161000 26322.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38385e+03 2.39023e+04 1.77405e+04 1.83166e+02 3.41540e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64456e+04 -2.11394e+03 -2.59306e+05 5.75133e+02 -1.44774e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54467e+04 -8.93270e+04 4.13855e+05 2.96782e+02 2.19092e+02 Constr. rmsd 3.06350e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 13161999 vol min/aver 0.306! load imb.: force 21.4% pme mesh/force 1.063 Step Time 13162000 26324.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45210e+03 2.44550e+04 1.76816e+04 1.76873e+02 3.41122e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59263e+04 -2.33631e+03 -2.59021e+05 5.89958e+02 -1.44664e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50173e+04 -8.96469e+04 4.13980e+05 2.94484e+02 2.12059e+01 Constr. rmsd 2.93784e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13162999 vol min/aver 0.332! load imb.: force 11.1% pme mesh/force 1.094 Step Time 13163000 26326.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47394e+03 2.44709e+04 1.77771e+04 2.08947e+02 3.42619e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58655e+04 -2.26382e+03 -2.58993e+05 5.75482e+02 -1.44459e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51663e+04 -8.92928e+04 4.13940e+05 2.95282e+02 -3.71862e+02 Constr. rmsd 2.97078e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13163999 vol min/aver 0.334! load imb.: force 14.0% pme mesh/force 1.102 Step Time 13164000 26328.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60737e+03 2.45830e+04 1.78942e+04 2.16856e+02 3.51954e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61680e+04 -2.08740e+03 -2.59373e+05 6.13625e+02 -1.43858e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.66230e+04 -8.72349e+04 4.13997e+05 3.03079e+02 -3.53566e+01 Constr. rmsd 3.14230e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13164999 vol min/aver 0.329! load imb.: force 14.1% pme mesh/force 1.081 Step Time 13165000 26330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41411e+03 2.43264e+04 1.78203e+04 1.83091e+02 3.50459e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59779e+04 -2.09444e+03 -2.58978e+05 6.07602e+02 -1.44238e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58334e+04 -8.84051e+04 4.13979e+05 2.98852e+02 3.95165e+02 Constr. rmsd 2.98674e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13165999 vol min/aver 0.328! load imb.: force 11.0% pme mesh/force 1.124 Step Time 13166000 26332.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58259e+03 2.43011e+04 1.79284e+04 2.11875e+02 3.41717e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59544e+04 -2.39530e+03 -2.58760e+05 6.86614e+02 -1.44073e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58053e+04 -8.82675e+04 4.14048e+05 2.98702e+02 -1.87969e+02 Constr. rmsd 3.00377e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13166999 vol min/aver 0.331! load imb.: force 13.6% pme mesh/force 1.047 Step Time 13167000 26334.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42944e+03 2.41577e+04 1.78516e+04 1.97802e+02 3.32046e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59429e+04 -2.60459e+03 -2.58726e+05 6.38953e+02 -1.44791e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51526e+04 -8.96387e+04 4.14137e+05 2.95208e+02 -3.54297e+02 Constr. rmsd 2.84659e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13167999 vol min/aver 0.331! load imb.: force 9.5% pme mesh/force 1.078 Step Time 13168000 26336.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38566e+03 2.41087e+04 1.79778e+04 1.98792e+02 3.51719e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60638e+04 -2.52234e+03 -2.58972e+05 6.10825e+02 -1.44632e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46578e+04 -8.99742e+04 4.14137e+05 2.92560e+02 -1.01264e+02 Constr. rmsd 3.00195e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13168999 vol min/aver 0.346! load imb.: force 11.0% pme mesh/force 1.092 Step Time 13169000 26338.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58798e+03 2.44529e+04 1.80863e+04 1.87758e+02 3.45335e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57517e+04 -2.74839e+03 -2.58296e+05 5.95060e+02 -1.43929e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55528e+04 -8.83762e+04 4.14258e+05 2.97351e+02 7.89526e+01 Constr. rmsd 3.17010e-06 DD step 13169999 vol min/aver 0.331 load imb.: force 11.1% pme mesh/force 1.057 Step Time 13170000 26340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55637e+03 2.43491e+04 1.80493e+04 1.91437e+02 3.36892e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59241e+04 -2.87173e+03 -2.58339e+05 5.79054e+02 -1.44193e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52591e+04 -8.89335e+04 4.14184e+05 2.95778e+02 2.58953e+02 Constr. rmsd 2.97657e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13170999 vol min/aver 0.329! load imb.: force 11.8% pme mesh/force 1.042 Step Time 13171000 26342.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42514e+03 2.42375e+04 1.79836e+04 2.22112e+02 3.45035e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58031e+04 -2.25567e+03 -2.58914e+05 6.19451e+02 -1.44428e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57576e+04 -8.86707e+04 4.14270e+05 2.98447e+02 1.95451e+02 Constr. rmsd 2.96302e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13171999 vol min/aver 0.327! load imb.: force 11.7% pme mesh/force 1.098 Step Time 13172000 26344.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29362e+03 2.44852e+04 1.79141e+04 2.01840e+02 3.46590e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58226e+04 -2.32787e+03 -2.58956e+05 6.15027e+02 -1.44486e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50031e+04 -8.94828e+04 4.14401e+05 2.94408e+02 1.40336e+02 Constr. rmsd 2.87629e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13172999 vol min/aver 0.331! load imb.: force 11.8% pme mesh/force 1.066 Step Time 13173000 26346.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40519e+03 2.44552e+04 1.80257e+04 2.18675e+02 3.43421e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60329e+04 -2.83110e+03 -2.58904e+05 6.28525e+02 -1.44534e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56341e+04 -8.89001e+04 4.14620e+05 2.97786e+02 9.66118e+01 Constr. rmsd 3.10949e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13173999 vol min/aver 0.342! load imb.: force 12.5% pme mesh/force 1.059 Step Time 13174000 26348.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59276e+03 2.47420e+04 1.79758e+04 1.92811e+02 3.40598e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59530e+04 -2.14784e+03 -2.59331e+05 6.22766e+02 -1.43993e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54931e+04 -8.85002e+04 4.14779e+05 2.97031e+02 1.64130e+02 Constr. rmsd 3.03379e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13174999 vol min/aver 0.329! load imb.: force 11.0% pme mesh/force 1.110 Step Time 13175000 26350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45648e+03 2.42688e+04 1.78560e+04 2.15755e+02 3.40726e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60027e+04 -1.78928e+03 -2.60025e+05 6.02832e+02 -1.45005e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52555e+04 -8.97490e+04 4.14761e+05 2.95759e+02 1.69579e+02 Constr. rmsd 2.91572e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13175999 vol min/aver 0.300! load imb.: force 13.3% pme mesh/force 1.086 Step Time 13176000 26352.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59351e+03 2.43399e+04 1.77724e+04 1.70075e+02 3.42345e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58537e+04 -2.48718e+03 -2.58855e+05 6.38306e+02 -1.44550e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56912e+04 -8.88592e+04 4.14797e+05 2.98091e+02 1.25565e+02 Constr. rmsd 3.10371e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13176999 vol min/aver 0.303! load imb.: force 10.5% pme mesh/force 1.112 Step Time 13177000 26354.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57852e+03 2.43628e+04 1.81774e+04 1.96478e+02 3.38227e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60215e+04 -2.37698e+03 -2.59239e+05 6.30877e+02 -1.44266e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54847e+04 -8.87815e+04 4.14763e+05 2.96986e+02 -4.33516e+02 Constr. rmsd 3.00772e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13177999 vol min/aver 0.314! load imb.: force 13.9% pme mesh/force 1.093 Step Time 13178000 26356.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42197e+03 2.46752e+04 1.79236e+04 1.73008e+02 3.37013e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58415e+04 -2.72491e+03 -2.57759e+05 5.94675e+02 -1.43483e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61061e+04 -8.73773e+04 4.14704e+05 3.00312e+02 6.12852e+01 Constr. rmsd 3.10692e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13178999 vol min/aver 0.311! load imb.: force 11.7% pme mesh/force 1.047 Step Time 13179000 26358.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47631e+03 2.46420e+04 1.80083e+04 2.15128e+02 3.41654e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59809e+04 -2.39657e+03 -2.58148e+05 6.18122e+02 -1.43187e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58087e+04 -8.73785e+04 4.14672e+05 2.98720e+02 -8.99794e+01 Constr. rmsd 3.15842e-06 DD step 13179999 vol min/aver 0.325 load imb.: force 12.8% pme mesh/force 1.127 Step Time 13180000 26360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46621e+03 2.45054e+04 1.81301e+04 1.86638e+02 3.49944e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61334e+04 -2.36120e+03 -2.58408e+05 6.27497e+02 -1.43220e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51401e+04 -8.80804e+04 4.14765e+05 2.95141e+02 6.36135e+02 Constr. rmsd 2.94527e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13180999 vol min/aver 0.326! load imb.: force 10.5% pme mesh/force 1.095 Step Time 13181000 26362.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34653e+03 2.42333e+04 1.81060e+04 1.71314e+02 3.48975e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60933e+04 -1.86958e+03 -2.59284e+05 6.40258e+02 -1.44073e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55083e+04 -8.85649e+04 4.14748e+05 2.97112e+02 1.17703e+02 Constr. rmsd 2.94549e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13181999 vol min/aver 0.325! load imb.: force 10.6% pme mesh/force 1.104 Step Time 13182000 26364.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55505e+03 2.46050e+04 1.81627e+04 2.17109e+02 3.55062e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60650e+04 -2.78239e+03 -2.58005e+05 6.70955e+02 -1.42961e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51125e+04 -8.78489e+04 4.14783e+05 2.94994e+02 6.36286e+01 Constr. rmsd 2.90109e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13182999 vol min/aver 0.317! load imb.: force 11.1% pme mesh/force 1.101 Step Time 13183000 26366.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45981e+03 2.40968e+04 1.78491e+04 1.82781e+02 3.37899e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61321e+04 -2.18932e+03 -2.59381e+05 5.82857e+02 -1.44888e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51520e+04 -8.97363e+04 4.14879e+05 2.95205e+02 -4.00986e+02 Constr. rmsd 3.08137e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13183999 vol min/aver 0.335! load imb.: force 12.6% pme mesh/force 1.071 Step Time 13184000 26368.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35518e+03 2.39253e+04 1.81132e+04 1.66961e+02 3.40678e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60472e+04 -2.76661e+03 -2.58293e+05 6.12396e+02 -1.44432e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48963e+04 -8.95360e+04 4.14850e+05 2.93837e+02 -2.04727e+02 Constr. rmsd 2.99449e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13184999 vol min/aver 0.323! load imb.: force 10.2% pme mesh/force 1.088 Step Time 13185000 26370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51661e+03 2.48160e+04 1.80723e+04 1.82764e+02 3.52997e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62658e+04 -1.75920e+03 -2.59233e+05 6.37222e+02 -1.42971e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56115e+04 -8.73599e+04 4.14978e+05 2.97665e+02 5.22817e+02 Constr. rmsd 2.98944e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13185999 vol min/aver 0.320! load imb.: force 11.2% pme mesh/force 1.128 Step Time 13186000 26372.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55631e+03 2.46723e+04 1.80373e+04 1.86468e+02 3.50728e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64088e+04 -2.47720e+03 -2.58236e+05 6.12560e+02 -1.42732e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56141e+04 -8.71178e+04 4.14849e+05 2.97679e+02 -2.18021e+02 Constr. rmsd 3.18115e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13186999 vol min/aver 0.321! load imb.: force 10.5% pme mesh/force 1.102 Step Time 13187000 26374.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27484e+03 2.43338e+04 1.80724e+04 1.96098e+02 3.44831e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63522e+04 -2.57886e+03 -2.58576e+05 6.21092e+02 -1.43856e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54449e+04 -8.84109e+04 4.14765e+05 2.96773e+02 -1.05162e+02 Constr. rmsd 2.93683e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 13187999 vol min/aver 0.326! load imb.: force 7.6% pme mesh/force 1.095 Step Time 13188000 26376.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59929e+03 2.42235e+04 1.81673e+04 1.65925e+02 3.40325e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61612e+04 -2.28676e+03 -2.58823e+05 6.61241e+02 -1.43728e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50566e+04 -8.86711e+04 4.14835e+05 2.94695e+02 -4.04913e+02 Constr. rmsd 2.96211e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 13188999 vol min/aver 0.326! load imb.: force 11.5% pme mesh/force 1.075 Step Time 13189000 26378.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47943e+03 2.42830e+04 1.80247e+04 2.13078e+02 3.48266e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60350e+04 -2.19372e+03 -2.58791e+05 6.14362e+02 -1.43852e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52468e+04 -8.86052e+04 4.14943e+05 2.95712e+02 -4.30372e+02 Constr. rmsd 2.95444e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13189999 vol min/aver 0.320! load imb.: force 8.8% pme mesh/force 1.123 Step Time 13190000 26380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41853e+03 2.43038e+04 1.79820e+04 1.78314e+02 3.44702e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60473e+04 -2.22796e+03 -2.59726e+05 6.09755e+02 -1.44968e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50236e+04 -8.99441e+04 4.15077e+05 2.94518e+02 3.79044e+02 Constr. rmsd 2.87825e-06 DD step 13190999 vol min/aver 0.319 load imb.: force 10.9% pme mesh/force 1.120 Step Time 13191000 26382.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46855e+03 2.45614e+04 1.79384e+04 2.03320e+02 3.46947e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57750e+04 -1.62001e+03 -2.59698e+05 6.52626e+02 -1.44249e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58002e+04 -8.84492e+04 4.15140e+05 2.98675e+02 -5.67027e+01 Constr. rmsd 3.11968e-06 DD step 13191999 vol min/aver 0.314 load imb.: force 13.8% pme mesh/force 1.085 Step Time 13192000 26384.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53445e+03 2.42905e+04 1.80275e+04 1.80038e+02 3.46620e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60194e+04 -2.46394e+03 -2.58782e+05 5.95504e+02 -1.44133e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57731e+04 -8.83596e+04 4.15161e+05 2.98530e+02 -5.61492e+01 Constr. rmsd 3.07733e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13192999 vol min/aver 0.309! load imb.: force 11.8% pme mesh/force 1.131 Step Time 13193000 26386.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59383e+03 2.45339e+04 1.81022e+04 2.04924e+02 3.40431e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59849e+04 -1.85829e+03 -2.59314e+05 6.12052e+02 -1.43736e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49883e+04 -8.87476e+04 4.15154e+05 2.94329e+02 -3.84578e+02 Constr. rmsd 2.87005e-06 DD step 13193999 vol min/aver 0.300 load imb.: force 10.4% pme mesh/force 1.118 Step Time 13194000 26388.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57215e+03 2.44823e+04 1.79537e+04 1.86548e+02 3.38828e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59403e+04 -2.39433e+03 -2.58780e+05 6.73977e+02 -1.43977e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48268e+04 -8.91500e+04 4.15295e+05 2.93465e+02 -2.09654e+02 Constr. rmsd 2.95730e-06 DD step 13194999 vol min/aver 0.315 load imb.: force 8.2% pme mesh/force 1.100 Step Time 13195000 26390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56891e+03 2.44842e+04 1.80454e+04 1.67245e+02 3.50129e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59200e+04 -2.28221e+03 -2.59348e+05 6.39898e+02 -1.44303e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53886e+04 -8.89144e+04 4.15363e+05 2.96472e+02 2.30815e+02 Constr. rmsd 3.04960e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13195999 vol min/aver 0.326! load imb.: force 12.6% pme mesh/force 1.102 Step Time 13196000 26392.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47581e+03 2.43304e+04 1.80667e+04 1.91071e+02 3.35193e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57885e+04 -1.78572e+03 -2.59454e+05 6.01941e+02 -1.44433e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53504e+04 -8.90825e+04 4.15233e+05 2.96267e+02 -2.61734e+01 Constr. rmsd 2.97269e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13196999 vol min/aver 0.327! load imb.: force 12.0% pme mesh/force 1.076 Step Time 13197000 26394.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43581e+03 2.40691e+04 1.80518e+04 1.87334e+02 3.41673e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59575e+04 -3.34045e+03 -2.57715e+05 6.39111e+02 -1.44298e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60593e+04 -8.82384e+04 4.15278e+05 3.00062e+02 -3.72183e+02 Constr. rmsd 2.94872e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13197999 vol min/aver 0.330! load imb.: force 10.1% pme mesh/force 1.062 Step Time 13198000 26396.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53401e+03 2.45625e+04 1.81561e+04 1.92181e+02 3.50109e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57244e+04 -2.08702e+03 -2.58261e+05 5.81239e+02 -1.43097e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61267e+04 -8.69699e+04 4.15114e+05 3.00422e+02 -4.20773e+01 Constr. rmsd 3.10044e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13198999 vol min/aver 0.331! load imb.: force 10.0% pme mesh/force 1.089 Step Time 13199000 26398.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48488e+03 2.43294e+04 1.80331e+04 2.28768e+02 3.52052e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60457e+04 -2.16258e+03 -2.58552e+05 6.27260e+02 -1.43445e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59432e+04 -8.75019e+04 4.15246e+05 2.99440e+02 5.55306e+02 Constr. rmsd 3.25565e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13199999 vol min/aver 0.324! load imb.: force 10.8% pme mesh/force 1.074 Step Time 13200000 26400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58931e+03 2.43027e+04 1.80026e+04 1.79145e+02 3.48015e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62081e+04 -2.18701e+03 -2.58130e+05 6.02183e+02 -1.42953e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53339e+04 -8.76190e+04 4.15324e+05 2.96179e+02 9.31965e+01 Constr. rmsd 2.96639e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13200999 vol min/aver 0.341! load imb.: force 11.7% pme mesh/force 1.060 Step Time 13201000 26402.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67334e+03 2.48736e+04 1.79886e+04 1.96306e+02 3.40649e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57541e+04 -2.28857e+03 -2.58528e+05 6.33003e+02 -1.43292e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48680e+04 -8.84236e+04 4.15437e+05 2.93685e+02 1.70196e+02 Constr. rmsd 3.07806e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13201999 vol min/aver 0.339! load imb.: force 9.1% pme mesh/force 1.103 Step Time 13202000 26404.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66246e+03 2.44143e+04 1.79456e+04 2.20219e+02 3.39829e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60544e+04 -2.74768e+03 -2.58139e+05 6.30480e+02 -1.43561e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47932e+04 -8.87677e+04 4.15467e+05 2.93285e+02 -3.87026e+02 Constr. rmsd 2.92993e-06 DD step 13202999 vol min/aver 0.318 load imb.: force 10.7% pme mesh/force 1.123 Step Time 13203000 26406.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52984e+03 2.46492e+04 1.80106e+04 1.52093e+02 3.29912e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59605e+04 -3.08653e+03 -2.57821e+05 6.23930e+02 -1.43682e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55826e+04 -8.80997e+04 4.15440e+05 2.97510e+02 -3.95645e+02 Constr. rmsd 3.01992e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13203999 vol min/aver 0.327! load imb.: force 9.1% pme mesh/force 1.072 Step Time 13204000 26408.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55759e+03 2.41651e+04 1.80265e+04 1.61625e+02 3.50350e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61797e+04 -2.25037e+03 -2.59196e+05 6.24925e+02 -1.44227e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57280e+04 -8.84990e+04 4.15768e+05 2.98288e+02 4.46975e+02 Constr. rmsd 2.96978e-06 DD step 13204999 vol min/aver 0.339 load imb.: force 7.6% pme mesh/force 1.083 Step Time 13205000 26410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60590e+03 2.42039e+04 1.81024e+04 1.96475e+02 3.41084e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61097e+04 -2.65135e+03 -2.58616e+05 5.75596e+02 -1.44063e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53979e+04 -8.86651e+04 4.15799e+05 2.96521e+02 -5.21200e+02 Constr. rmsd 2.99923e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13205999 vol min/aver 0.334! load imb.: force 12.6% pme mesh/force 1.099 Step Time 13206000 26412.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46065e+03 2.43219e+04 1.79704e+04 2.09194e+02 3.56260e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64738e+04 -1.83092e+03 -2.60580e+05 6.13626e+02 -1.44799e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58237e+04 -8.89753e+04 4.15898e+05 2.98800e+02 3.67776e+02 Constr. rmsd 3.07583e-06 DD step 13206999 vol min/aver 0.323 load imb.: force 12.3% pme mesh/force 1.096 Step Time 13207000 26414.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45123e+03 2.43817e+04 1.82196e+04 1.52019e+02 3.51035e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62079e+04 -2.37831e+03 -2.58697e+05 6.00639e+02 -1.43552e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57345e+04 -8.78177e+04 4.15802e+05 2.98323e+02 1.96566e+02 Constr. rmsd 3.15794e-06 DD step 13207999 vol min/aver 0.339 load imb.: force 8.2% pme mesh/force 1.089 Step Time 13208000 26416.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39408e+03 2.44578e+04 1.80428e+04 1.86858e+02 3.47874e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62243e+04 -2.33679e+03 -2.58885e+05 6.33106e+02 -1.43804e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57313e+04 -8.80730e+04 4.15940e+05 2.98306e+02 5.69321e+01 Constr. rmsd 3.01630e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 13208999 vol min/aver 0.334! load imb.: force 13.1% pme mesh/force 1.093 Step Time 13209000 26418.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46813e+03 2.45963e+04 1.78886e+04 1.64210e+02 3.63312e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61418e+04 -1.94985e+03 -2.59412e+05 6.14486e+02 -1.43855e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46123e+04 -8.92429e+04 4.15926e+05 2.92316e+02 6.78534e+02 Constr. rmsd 2.95349e-06 DD step 13209999 vol min/aver 0.320 load imb.: force 7.8% pme mesh/force 1.126 Step Time 13210000 26420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54732e+03 2.46803e+04 1.81298e+04 2.09397e+02 3.41762e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61813e+04 -2.38824e+03 -2.59051e+05 6.26623e+02 -1.43647e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52428e+04 -8.84042e+04 4.15926e+05 2.95691e+02 -3.61866e+02 Constr. rmsd 2.90767e-06 DD step 13210999 vol min/aver 0.334 load imb.: force 8.9% pme mesh/force 1.132 Step Time 13211000 26422.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63119e+03 2.47630e+04 1.79646e+04 2.18259e+02 3.31193e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61567e+04 -2.00364e+03 -2.59753e+05 6.04202e+02 -1.44106e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50830e+04 -8.90235e+04 4.16067e+05 2.94836e+02 -2.71984e+02 Constr. rmsd 3.17260e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13211999 vol min/aver 0.314! load imb.: force 9.4% pme mesh/force 1.098 Step Time 13212000 26424.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45675e+03 2.43076e+04 1.78628e+04 1.71077e+02 3.36905e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63097e+04 -2.01491e+03 -2.60224e+05 5.99772e+02 -1.45162e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47283e+04 -9.04338e+04 4.16036e+05 2.92937e+02 4.83299e+02 Constr. rmsd 2.81119e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13212999 vol min/aver 0.335! load imb.: force 9.0% pme mesh/force 1.089 Step Time 13213000 26426.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52571e+03 2.42799e+04 1.78837e+04 1.81394e+02 3.41447e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62600e+04 -1.92335e+03 -2.59819e+05 6.75547e+02 -1.44522e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46518e+04 -8.98700e+04 4.15969e+05 2.92528e+02 1.12454e+02 Constr. rmsd 2.97845e-06 DD step 13213999 vol min/aver 0.319 load imb.: force 10.1% pme mesh/force 1.119 Step Time 13214000 26428.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51946e+03 2.41313e+04 1.76612e+04 2.11329e+02 3.34812e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64375e+04 -1.78163e+03 -2.60756e+05 6.62182e+02 -1.45567e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43861e+04 -9.11806e+04 4.16148e+05 2.91106e+02 5.27458e+01 Constr. rmsd 2.98780e-06 DD step 13214999 vol min/aver 0.349 load imb.: force 11.5% pme mesh/force 1.079 Step Time 13215000 26430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35761e+03 2.42744e+04 1.77500e+04 1.84296e+02 3.45962e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63706e+04 -2.34462e+03 -2.59855e+05 6.06553e+02 -1.45196e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58294e+04 -8.93670e+04 4.16195e+05 2.98831e+02 -1.48931e+02 Constr. rmsd 2.95716e-06 DD step 13215999 vol min/aver 0.333 load imb.: force 10.4% pme mesh/force 1.099 Step Time 13216000 26432.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38057e+03 2.41206e+04 1.78964e+04 1.77867e+02 3.46597e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62570e+04 -1.87655e+03 -2.60181e+05 6.55545e+02 -1.45104e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55178e+04 -8.95859e+04 4.16334e+05 2.97163e+02 1.67268e+02 Constr. rmsd 2.92345e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13216999 vol min/aver 0.343! load imb.: force 7.9% pme mesh/force 1.105 Step Time 13217000 26434.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61388e+03 2.43272e+04 1.77807e+04 1.86689e+02 3.50011e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63281e+04 -2.17761e+03 -2.59552e+05 6.05046e+02 -1.44388e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50974e+04 -8.92906e+04 4.16176e+05 2.94913e+02 2.08870e+02 Constr. rmsd 3.04220e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13217999 vol min/aver 0.335! load imb.: force 8.8% pme mesh/force 1.110 Step Time 13218000 26436.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54973e+03 2.43932e+04 1.79585e+04 1.62519e+02 3.48032e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62116e+04 -2.89019e+03 -2.58876e+05 5.84295e+02 -1.44426e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51247e+04 -8.93009e+04 4.16312e+05 2.95059e+02 -1.07454e+02 Constr. rmsd 2.95256e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13218999 vol min/aver 0.346! load imb.: force 10.4% pme mesh/force 1.136 Step Time 13219000 26438.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59911e+03 2.43456e+04 1.80623e+04 2.06768e+02 3.35667e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60795e+04 -2.25409e+03 -2.59310e+05 6.23457e+02 -1.44291e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56559e+04 -8.86350e+04 4.16358e+05 2.97903e+02 -1.73758e+02 Constr. rmsd 2.95633e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13219999 vol min/aver 0.330! load imb.: force 10.8% pme mesh/force 1.079 Step Time 13220000 26440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65628e+03 2.46129e+04 1.79248e+04 2.04826e+02 3.44313e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62003e+04 -2.21011e+03 -2.59254e+05 5.91818e+02 -1.43830e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55813e+04 -8.82485e+04 4.16389e+05 2.97503e+02 1.92306e+02 Constr. rmsd 3.02280e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 13220999 vol min/aver 0.339! load imb.: force 14.1% pme mesh/force 1.062 Step Time 13221000 26442.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48161e+03 2.39902e+04 1.77557e+04 1.88710e+02 3.37419e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61815e+04 -1.97357e+03 -2.59773e+05 6.51735e+02 -1.45123e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52610e+04 -8.98624e+04 4.16296e+05 2.95788e+02 -3.54211e+02 Constr. rmsd 3.01420e-06 DD step 13221999 vol min/aver 0.321 load imb.: force 11.1% pme mesh/force 1.123 Step Time 13222000 26444.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56736e+03 2.40997e+04 1.80719e+04 1.90639e+02 3.37047e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61460e+04 -1.97639e+03 -2.59544e+05 6.39185e+02 -1.44435e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50471e+04 -8.93882e+04 4.16363e+05 2.94644e+02 8.76137e+01 Constr. rmsd 2.89500e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13222999 vol min/aver 0.345! load imb.: force 9.7% pme mesh/force 1.120 Step Time 13223000 26446.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52180e+03 2.42880e+04 1.80988e+04 1.89941e+02 3.40529e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59997e+04 -1.90608e+03 -2.59884e+05 6.22694e+02 -1.44664e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52402e+04 -8.94234e+04 4.16327e+05 2.95677e+02 2.57940e+02 Constr. rmsd 3.05061e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 13223999 vol min/aver 0.336! load imb.: force 10.2% pme mesh/force 1.113 Step Time 13224000 26448.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36585e+03 2.42809e+04 1.77459e+04 1.68595e+02 3.47387e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61184e+04 -2.56233e+03 -2.58749e+05 6.26285e+02 -1.44532e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47536e+04 -8.97781e+04 4.16218e+05 2.93073e+02 2.96589e+02 Constr. rmsd 3.14333e-06 DD step 13224999 vol min/aver 0.336 load imb.: force 9.7% pme mesh/force 1.114 Step Time 13225000 26450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55282e+03 2.43078e+04 1.78434e+04 1.83441e+02 3.35526e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61709e+04 -2.05591e+03 -2.58961e+05 6.41475e+02 -1.43962e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45798e+04 -8.93818e+04 4.16278e+05 2.92143e+02 -6.16552e+02 Constr. rmsd 2.95978e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13225999 vol min/aver 0.338! load imb.: force 10.9% pme mesh/force 1.123 Step Time 13226000 26452.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47346e+03 2.42816e+04 1.80273e+04 2.04341e+02 3.37009e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60551e+04 -1.68838e+03 -2.59203e+05 6.13430e+02 -1.43866e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50529e+04 -8.88134e+04 4.16309e+05 2.94675e+02 -5.82026e+01 Constr. rmsd 3.14072e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13226999 vol min/aver 0.346! load imb.: force 16.3% pme mesh/force 1.072 Step Time 13227000 26454.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49191e+03 2.41481e+04 1.78117e+04 1.68115e+02 3.39039e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59232e+04 -2.45160e+03 -2.58527e+05 6.01940e+02 -1.44443e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53668e+04 -8.90761e+04 4.16384e+05 2.96355e+02 1.60276e+02 Constr. rmsd 3.02149e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13227999 vol min/aver 0.332! load imb.: force 9.8% pme mesh/force 1.099 Step Time 13228000 26456.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50044e+03 2.47029e+04 1.79276e+04 2.01744e+02 3.38504e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58964e+04 -2.79805e+03 -2.58547e+05 5.90492e+02 -1.44141e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51239e+04 -8.90171e+04 4.16504e+05 2.95055e+02 1.64485e+02 Constr. rmsd 2.93180e-06 DD step 13228999 vol min/aver 0.322 load imb.: force 11.5% pme mesh/force 1.084 Step Time 13229000 26458.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41703e+03 2.41386e+04 1.78825e+04 1.76308e+02 3.40660e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61322e+04 -2.26129e+03 -2.59022e+05 6.19395e+02 -1.44511e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52512e+04 -8.92599e+04 4.16502e+05 2.95736e+02 1.18607e+02 Constr. rmsd 3.08249e-06 DD step 13229999 vol min/aver 0.338 load imb.: force 12.4% pme mesh/force 1.086 Step Time 13230000 26460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46668e+03 2.41332e+04 1.78977e+04 2.21271e+02 3.45555e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59903e+04 -2.03399e+03 -2.59361e+05 6.51684e+02 -1.44578e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52430e+04 -8.93353e+04 4.16612e+05 2.95692e+02 1.08804e+02 Constr. rmsd 3.10331e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13230999 vol min/aver 0.342! load imb.: force 12.1% pme mesh/force 1.097 Step Time 13231000 26462.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47439e+03 2.43156e+04 1.80492e+04 1.64749e+02 3.51431e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60388e+04 -1.57613e+03 -2.59890e+05 6.13273e+02 -1.44296e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46312e+04 -8.96649e+04 4.16518e+05 2.92418e+02 2.20574e+02 Constr. rmsd 2.94771e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13231999 vol min/aver 0.341! load imb.: force 10.7% pme mesh/force 1.079 Step Time 13232000 26464.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40086e+03 2.45000e+04 1.79563e+04 1.64488e+02 3.40888e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59572e+04 -2.44176e+03 -2.58811e+05 6.13080e+02 -1.44252e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52717e+04 -8.89806e+04 4.16467e+05 2.95846e+02 -2.32654e+02 Constr. rmsd 3.00037e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13232999 vol min/aver 0.342! load imb.: force 10.3% pme mesh/force 1.070 Step Time 13233000 26466.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33556e+03 2.49427e+04 1.79466e+04 1.75723e+02 3.43564e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61661e+04 -1.77735e+03 -2.60082e+05 6.20248e+02 -1.44237e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56025e+04 -8.86343e+04 4.16630e+05 2.97616e+02 -5.29094e+01 Constr. rmsd 2.99430e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13233999 vol min/aver 0.328! load imb.: force 9.5% pme mesh/force 1.093 Step Time 13234000 26468.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37901e+03 2.44407e+04 1.78544e+04 1.78251e+02 3.41163e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64449e+04 -2.14607e+03 -2.59178e+05 6.11289e+02 -1.44004e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50174e+04 -8.89865e+04 4.16607e+05 2.94485e+02 -3.60667e+01 Constr. rmsd 3.15709e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13234999 vol min/aver 0.338! load imb.: force 10.5% pme mesh/force 1.124 Step Time 13235000 26470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61052e+03 2.41945e+04 1.78967e+04 1.82080e+02 3.44401e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64653e+04 -2.09002e+03 -2.59190e+05 6.06011e+02 -1.43881e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57759e+04 -8.81055e+04 4.16797e+05 2.98545e+02 3.55188e+02 Constr. rmsd 3.00274e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13235999 vol min/aver 0.342! load imb.: force 12.9% pme mesh/force 1.070 Step Time 13236000 26472.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58395e+03 2.43287e+04 1.79408e+04 1.52803e+02 3.46811e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62899e+04 -2.10774e+03 -2.59255e+05 6.17417e+02 -1.43981e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49788e+04 -8.90022e+04 4.16791e+05 2.94278e+02 -1.79059e+02 Constr. rmsd 2.84991e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13236999 vol min/aver 0.328! load imb.: force 11.3% pme mesh/force 1.084 Step Time 13237000 26474.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46151e+03 2.44408e+04 1.78904e+04 1.99604e+02 3.35372e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62096e+04 -2.43301e+03 -2.59332e+05 6.48298e+02 -1.44561e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58222e+04 -8.87389e+04 4.16692e+05 2.98793e+02 -3.40827e+02 Constr. rmsd 3.08873e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13237999 vol min/aver 0.327! load imb.: force 13.1% pme mesh/force 1.097 Step Time 13238000 26476.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66241e+03 2.44216e+04 1.79315e+04 1.71481e+02 3.34907e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62317e+04 -2.36393e+03 -2.58197e+05 6.42978e+02 -1.43150e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58225e+04 -8.73276e+04 4.16721e+05 2.98794e+02 -1.63977e+02 Constr. rmsd 3.15449e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13238999 vol min/aver 0.324! load imb.: force 10.9% pme mesh/force 1.122 Step Time 13239000 26478.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56148e+03 2.46449e+04 1.79433e+04 1.71402e+02 3.37747e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62228e+04 -2.67358e+03 -2.58320e+05 5.87594e+02 -1.43485e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56364e+04 -8.78486e+04 4.16776e+05 2.97798e+02 -1.16188e+02 Constr. rmsd 3.06323e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13239999 vol min/aver 0.339! load imb.: force 10.0% pme mesh/force 1.089 Step Time 13240000 26480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53711e+03 2.44397e+04 1.78747e+04 2.25501e+02 3.43839e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62030e+04 -3.09793e+03 -2.57495e+05 6.10183e+02 -1.43264e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55934e+04 -8.76708e+04 4.16852e+05 2.97568e+02 -4.38999e+02 Constr. rmsd 3.09638e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 13240999 vol min/aver 0.336! load imb.: force 9.7% pme mesh/force 1.131 Step Time 13241000 26482.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59978e+03 2.47731e+04 1.79827e+04 1.85063e+02 3.41903e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62482e+04 -2.19647e+03 -2.58942e+05 6.34860e+02 -1.43295e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59649e+04 -8.73304e+04 4.16975e+05 2.99556e+02 3.52183e+02 Constr. rmsd 2.99306e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13241999 vol min/aver 0.333! load imb.: force 9.5% pme mesh/force 1.097 Step Time 13242000 26484.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46778e+03 2.44843e+04 1.78778e+04 1.81204e+02 3.41911e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63887e+04 -2.24101e+03 -2.58498e+05 5.94672e+02 -1.43325e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60163e+04 -8.73092e+04 4.17004e+05 2.99831e+02 -6.65641e+01 Constr. rmsd 3.06151e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 13242999 vol min/aver 0.335! load imb.: force 8.7% pme mesh/force 1.136 Step Time 13243000 26486.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50198e+03 2.44517e+04 1.79451e+04 1.79289e+02 3.41923e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61899e+04 -2.28961e+03 -2.58473e+05 6.26354e+02 -1.43449e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63758e+04 -8.70735e+04 4.16961e+05 3.01756e+02 2.75559e+02 Constr. rmsd 3.20125e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 13243999 vol min/aver 0.337! load imb.: force 10.0% pme mesh/force 1.118 Step Time 13244000 26488.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32523e+03 2.46570e+04 1.80568e+04 2.04679e+02 3.39270e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61218e+04 -1.26008e+03 -2.59762e+05 6.34180e+02 -1.43629e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48642e+04 -8.87650e+04 4.17194e+05 2.93665e+02 5.87501e+02 Constr. rmsd 2.96092e-06 DD step 13244999 vol min/aver 0.334 load imb.: force 10.2% pme mesh/force 1.160 Step Time 13245000 26490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60408e+03 2.43318e+04 1.79068e+04 1.68803e+02 3.40928e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63599e+04 -2.31318e+03 -2.59028e+05 6.12602e+02 -1.43948e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52034e+04 -8.87442e+04 4.17083e+05 2.95481e+02 -8.07059e+01 Constr. rmsd 2.84669e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13245999 vol min/aver 0.341! load imb.: force 8.3% pme mesh/force 1.105 Step Time 13246000 26492.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43308e+03 2.43484e+04 1.78885e+04 1.90645e+02 3.41537e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63285e+04 -2.06936e+03 -2.59374e+05 6.22487e+02 -1.44217e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52216e+04 -8.89952e+04 4.17086e+05 2.95578e+02 1.92807e+02 Constr. rmsd 3.11735e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13246999 vol min/aver 0.327! load imb.: force 13.1% pme mesh/force 1.098 Step Time 13247000 26494.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55437e+03 2.45984e+04 1.78848e+04 1.88585e+02 3.33783e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60841e+04 -2.51629e+03 -2.58452e+05 5.90561e+02 -1.43730e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56726e+04 -8.80575e+04 4.16988e+05 2.97992e+02 -6.36030e+02 Constr. rmsd 2.96329e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13247999 vol min/aver 0.330! load imb.: force 8.8% pme mesh/force 1.082 Step Time 13248000 26496.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32201e+03 2.42283e+04 1.79394e+04 2.06777e+02 3.51035e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63555e+04 -2.19543e+03 -2.59407e+05 6.21449e+02 -1.44418e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58442e+04 -8.85740e+04 4.17129e+05 2.98910e+02 2.05305e+01 Constr. rmsd 3.02075e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13248999 vol min/aver 0.323! load imb.: force 12.6% pme mesh/force 1.138 Step Time 13249000 26498.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41819e+03 2.42987e+04 1.80527e+04 1.59944e+02 3.47127e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60723e+04 -1.74937e+03 -2.59364e+05 5.87806e+02 -1.44053e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47131e+04 -8.93399e+04 4.17180e+05 2.92856e+02 3.04022e+02 Constr. rmsd 3.03546e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 13249999 vol min/aver 0.314! load imb.: force 8.7% pme mesh/force 1.128 Step Time 13250000 26500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37084e+03 2.41169e+04 1.79859e+04 1.70842e+02 3.47112e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63925e+04 -2.67256e+03 -2.58750e+05 5.75506e+02 -1.44339e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50664e+04 -8.92729e+04 4.17220e+05 2.94747e+02 -2.38722e+02 Constr. rmsd 3.12375e-06 DD step 13250999 vol min/aver 0.326 load imb.: force 9.4% pme mesh/force 1.121 Step Time 13251000 26502.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61135e+03 2.40678e+04 1.79049e+04 1.60789e+02 3.43645e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60994e+04 -1.87857e+03 -2.59583e+05 6.74965e+02 -1.44506e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48786e+04 -8.96275e+04 4.17193e+05 2.93742e+02 3.76276e+02 Constr. rmsd 3.06021e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13251999 vol min/aver 0.313! load imb.: force 8.0% pme mesh/force 1.130 Step Time 13252000 26504.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47280e+03 2.40850e+04 1.79111e+04 1.79136e+02 3.54246e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62454e+04 -1.56546e+03 -2.59804e+05 6.07138e+02 -1.44326e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46800e+04 -8.96459e+04 4.17235e+05 2.92679e+02 -7.63453e+01 Constr. rmsd 2.95003e-06 DD step 13252999 vol min/aver 0.314 load imb.: force 10.1% pme mesh/force 1.120 Step Time 13253000 26506.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44617e+03 2.45822e+04 1.78507e+04 1.58157e+02 3.37161e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60249e+04 -1.31567e+03 -2.59978e+05 5.80410e+02 -1.44280e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44794e+04 -8.98006e+04 4.17456e+05 2.91605e+02 4.84880e+02 Constr. rmsd 2.83031e-06 DD step 13253999 vol min/aver 0.308 load imb.: force 9.0% pme mesh/force 1.142 Step Time 13254000 26508.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50620e+03 2.42156e+04 1.79016e+04 1.94564e+02 3.53457e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60453e+04 -1.84750e+03 -2.60038e+05 6.17497e+02 -1.44870e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49852e+04 -8.98853e+04 4.17541e+05 2.94313e+02 1.07370e+01 Constr. rmsd 2.93729e-06 DD step 13254999 vol min/aver 0.322 load imb.: force 11.5% pme mesh/force 1.092 Step Time 13255000 26510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55031e+03 2.40799e+04 1.78683e+04 1.84661e+02 3.39477e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61046e+04 -2.46539e+03 -2.59263e+05 6.25442e+02 -1.44921e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50595e+04 -8.98612e+04 4.17492e+05 2.94710e+02 -1.33599e+02 Constr. rmsd 2.99094e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13255999 vol min/aver 0.326! load imb.: force 12.2% pme mesh/force 1.093 Step Time 13256000 26512.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52044e+03 2.42274e+04 1.81127e+04 1.54882e+02 3.47112e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60843e+04 -1.85004e+03 -2.59600e+05 5.88577e+02 -1.44291e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49847e+04 -8.93060e+04 4.17562e+05 2.94310e+02 -8.23607e+01 Constr. rmsd 2.89193e-06 DD step 13256999 vol min/aver 0.322 load imb.: force 13.3% pme mesh/force 1.110 Step Time 13257000 26514.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46837e+03 2.44114e+04 1.77885e+04 1.66512e+02 3.42416e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60702e+04 -1.42555e+03 -2.59489e+05 6.23031e+02 -1.43962e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51765e+04 -8.87854e+04 4.17593e+05 2.95336e+02 2.97085e+02 Constr. rmsd 2.97029e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 13257999 vol min/aver 0.335! load imb.: force 10.0% pme mesh/force 1.119 Step Time 13258000 26516.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57309e+03 2.46767e+04 1.79879e+04 1.71345e+02 3.32598e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57177e+04 -2.59600e+03 -2.58231e+05 6.18551e+02 -1.43756e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51440e+04 -8.86118e+04 4.17582e+05 2.95162e+02 -2.85359e+02 Constr. rmsd 2.89390e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 13258999 vol min/aver 0.325! load imb.: force 10.2% pme mesh/force 1.119 Step Time 13259000 26518.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47549e+03 2.45822e+04 1.79969e+04 2.18691e+02 3.37828e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58933e+04 -2.18663e+03 -2.59431e+05 6.29911e+02 -1.44443e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54455e+04 -8.89976e+04 4.17658e+05 2.96776e+02 3.25719e+02 Constr. rmsd 2.81568e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13259999 vol min/aver 0.334! load imb.: force 16.1% pme mesh/force 1.122 Step Time 13260000 26520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33295e+03 2.44340e+04 1.80580e+04 1.87791e+02 3.46824e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60857e+04 -1.83745e+03 -2.59394e+05 6.01547e+02 -1.44063e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49023e+04 -8.91611e+04 4.17651e+05 2.93869e+02 1.65570e+02 Constr. rmsd 2.90839e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13260999 vol min/aver 0.339! load imb.: force 12.0% pme mesh/force 1.103 Step Time 13261000 26522.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32821e+03 2.42100e+04 1.78635e+04 2.02203e+02 3.48160e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61907e+04 -1.53468e+03 -2.60271e+05 5.73353e+02 -1.44956e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42148e+04 -9.07413e+04 4.17694e+05 2.90189e+02 2.93638e+02 Constr. rmsd 2.97504e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13261999 vol min/aver 0.336! load imb.: force 10.0% pme mesh/force 1.097 Step Time 13262000 26524.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32015e+03 2.44957e+04 1.78646e+04 2.26529e+02 3.38410e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60432e+04 -1.79479e+03 -2.60029e+05 5.93667e+02 -1.44896e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55842e+04 -8.93119e+04 4.17683e+05 2.97518e+02 2.40397e+02 Constr. rmsd 3.01641e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13262999 vol min/aver 0.340! load imb.: force 8.8% pme mesh/force 1.146 Step Time 13263000 26526.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39472e+03 2.42356e+04 1.79692e+04 1.96461e+02 3.40417e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60211e+04 -2.54544e+03 -2.59056e+05 5.96945e+02 -1.44783e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43229e+04 -9.04600e+04 4.17726e+05 2.90767e+02 3.87749e+02 Constr. rmsd 2.97684e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13263999 vol min/aver 0.333! load imb.: force 12.5% pme mesh/force 1.107 Step Time 13264000 26528.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60281e+03 2.42054e+04 1.79323e+04 1.95696e+02 3.28247e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60227e+04 -1.94898e+03 -2.59489e+05 6.33622e+02 -1.44563e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43233e+04 -9.02396e+04 4.17852e+05 2.90769e+02 9.37532e+01 Constr. rmsd 2.97294e-06 DD step 13264999 vol min/aver 0.328 load imb.: force 11.7% pme mesh/force 1.141 Step Time 13265000 26530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27871e+03 2.45931e+04 1.78325e+04 1.89704e+02 3.44782e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59627e+04 -3.08162e+03 -2.58612e+05 6.10575e+02 -1.44778e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46903e+04 -9.00882e+04 4.17944e+05 2.92734e+02 5.56165e+01 Constr. rmsd 2.99287e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 13265999 vol min/aver 0.341! load imb.: force 9.8% pme mesh/force 1.155 Step Time 13266000 26532.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62041e+03 2.45473e+04 1.78801e+04 1.86261e+02 3.45455e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62032e+04 -2.53513e+03 -2.58566e+05 6.62350e+02 -1.43547e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49943e+04 -8.85527e+04 4.17966e+05 2.94361e+02 -4.69642e+01 Constr. rmsd 3.04298e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13266999 vol min/aver 0.333! load imb.: force 11.1% pme mesh/force 1.123 Step Time 13267000 26534.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60673e+03 2.44411e+04 1.80723e+04 2.15737e+02 3.54983e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62177e+04 -1.87116e+03 -2.59886e+05 5.77422e+02 -1.44076e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51243e+04 -8.89518e+04 4.17993e+05 2.95057e+02 7.06378e+02 Constr. rmsd 3.02722e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13267999 vol min/aver 0.322! load imb.: force 9.2% pme mesh/force 1.084 Step Time 13268000 26536.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44759e+03 2.40810e+04 1.80107e+04 1.71517e+02 3.43884e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63216e+04 -2.38417e+03 -2.59716e+05 6.13412e+02 -1.45016e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52097e+04 -8.98059e+04 4.17826e+05 2.95514e+02 5.82455e+01 Constr. rmsd 2.84440e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13268999 vol min/aver 0.300! load imb.: force 13.6% pme mesh/force 1.070 Step Time 13269000 26538.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40879e+03 2.45273e+04 1.79125e+04 1.72994e+02 3.46361e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62605e+04 -2.66141e+03 -2.59159e+05 5.92495e+02 -1.44483e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52534e+04 -8.92293e+04 4.18034e+05 2.95748e+02 3.64787e+01 Constr. rmsd 2.96937e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13269999 vol min/aver 0.316! load imb.: force 13.0% pme mesh/force 1.130 Step Time 13270000 26540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41260e+03 2.43956e+04 1.80108e+04 2.20995e+02 3.41683e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61191e+04 -3.19607e+03 -2.58026e+05 6.24202e+02 -1.44022e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55977e+04 -8.84241e+04 4.17973e+05 2.97591e+02 -3.14981e+02 Constr. rmsd 3.20499e-06 DD step 13270999 vol min/aver 0.330 load imb.: force 9.9% pme mesh/force 1.082 Step Time 13271000 26542.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45148e+03 2.42197e+04 1.80656e+04 1.99697e+02 3.42702e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61284e+04 -2.61831e+03 -2.58974e+05 6.36131e+02 -1.44465e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51480e+04 -8.93167e+04 4.18055e+05 2.95184e+02 -3.97996e+02 Constr. rmsd 2.92598e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13271999 vol min/aver 0.328! load imb.: force 13.2% pme mesh/force 1.141 Step Time 13272000 26544.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42180e+03 2.40536e+04 1.80066e+04 1.87937e+02 3.39782e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59385e+04 -2.07253e+03 -2.59555e+05 5.59267e+02 -1.45062e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47265e+04 -9.03360e+04 4.18145e+05 2.92927e+02 3.49440e+01 Constr. rmsd 2.98863e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13272999 vol min/aver 0.329! load imb.: force 10.2% pme mesh/force 1.152 Step Time 13273000 26546.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49129e+03 2.42761e+04 1.80575e+04 1.67649e+02 3.42583e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60538e+04 -1.77935e+03 -2.60000e+05 6.05903e+02 -1.44702e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48463e+04 -8.98555e+04 4.18365e+05 2.93569e+02 2.30367e+02 Constr. rmsd 2.93857e-06 DD step 13273999 vol min/aver 0.325 load imb.: force 11.5% pme mesh/force 1.094 Step Time 13274000 26548.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31618e+03 2.43966e+04 1.80001e+04 1.70256e+02 3.42881e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59791e+04 -2.29235e+03 -2.59799e+05 6.19289e+02 -1.45181e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50799e+04 -9.01012e+04 4.18222e+05 2.94819e+02 1.50976e+02 Constr. rmsd 2.91655e-06 DD step 13274999 vol min/aver 0.331 load imb.: force 10.8% pme mesh/force 1.108 Step Time 13275000 26550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49219e+03 2.43365e+04 1.77683e+04 1.66787e+02 3.43405e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61007e+04 -2.23387e+03 -2.59701e+05 5.79643e+02 -1.45057e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51666e+04 -8.98903e+04 4.18314e+05 2.95283e+02 2.09444e+02 Constr. rmsd 3.04598e-06 DD step 13275999 vol min/aver 0.339 load imb.: force 9.7% pme mesh/force 1.107 Step Time 13276000 26552.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60245e+03 2.45307e+04 1.79172e+04 1.78818e+02 3.46958e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60304e+04 -2.50535e+03 -2.58968e+05 5.75570e+02 -1.44169e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53895e+04 -8.87792e+04 4.18360e+05 2.96477e+02 3.79079e+02 Constr. rmsd 2.95400e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13276999 vol min/aver 0.328! load imb.: force 9.7% pme mesh/force 1.063 Step Time 13277000 26554.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61102e+03 2.42767e+04 1.77967e+04 1.85881e+02 3.47398e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62320e+04 -2.25448e+03 -2.58914e+05 6.10596e+02 -1.43981e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51308e+04 -8.88505e+04 4.18318e+05 2.95092e+02 6.34237e+02 Constr. rmsd 3.21750e-06 DD step 13277999 vol min/aver 0.359 load imb.: force 12.1% pme mesh/force 1.091 Step Time 13278000 26556.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47642e+03 2.44445e+04 1.78210e+04 1.74744e+02 3.48864e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60216e+04 -2.49150e+03 -2.59116e+05 6.34014e+02 -1.44547e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52583e+04 -8.92888e+04 4.18363e+05 2.95774e+02 -2.54027e+02 Constr. rmsd 3.08484e-06 DD step 13278999 vol min/aver 0.327 load imb.: force 10.5% pme mesh/force 1.059 Step Time 13279000 26558.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67400e+03 2.44687e+04 1.77916e+04 2.51126e+02 3.46652e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60486e+04 -2.78707e+03 -2.58109e+05 6.04593e+02 -1.43591e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48203e+04 -8.87707e+04 4.18441e+05 2.93430e+02 -2.94254e+02 Constr. rmsd 3.05088e-06 DD step 13279999 vol min/aver 0.348 load imb.: force 11.0% pme mesh/force 1.086 Step Time 13280000 26560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64482e+03 2.44715e+04 1.79747e+04 2.27641e+02 3.32091e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58104e+04 -2.44613e+03 -2.58269e+05 5.88563e+02 -1.43677e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51378e+04 -8.85391e+04 4.18514e+05 2.95129e+02 -2.21185e+02 Constr. rmsd 2.94062e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13280999 vol min/aver 0.344! load imb.: force 10.9% pme mesh/force 1.090 Step Time 13281000 26562.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43758e+03 2.43897e+04 1.78521e+04 1.76233e+02 3.40083e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56978e+04 -3.04015e+03 -2.57617e+05 6.47633e+02 -1.44055e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50667e+04 -8.89885e+04 4.18563e+05 2.94749e+02 -1.11088e+02 Constr. rmsd 2.96504e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13281999 vol min/aver 0.322! load imb.: force 7.8% pme mesh/force 1.095 Step Time 13282000 26564.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42537e+03 2.45980e+04 1.78596e+04 1.58807e+02 3.44197e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57231e+04 -2.34686e+03 -2.57865e+05 5.85093e+02 -1.43420e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49280e+04 -8.84922e+04 4.18710e+05 2.94006e+02 4.34457e+02 Constr. rmsd 2.99171e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13282999 vol min/aver 0.347! load imb.: force 9.9% pme mesh/force 1.111 Step Time 13283000 26566.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45229e+03 2.39236e+04 1.78736e+04 1.60442e+02 3.47772e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59369e+04 -2.65944e+03 -2.58647e+05 5.98598e+02 -1.44884e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53382e+04 -8.95455e+04 4.18452e+05 2.96202e+02 3.67345e+02 Constr. rmsd 2.96318e-06 DD step 13283999 vol min/aver 0.331 load imb.: force 9.8% pme mesh/force 1.140 Step Time 13284000 26568.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50102e+03 2.41677e+04 1.79131e+04 1.72544e+02 3.37994e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60066e+04 -2.33460e+03 -2.58670e+05 6.17679e+02 -1.44246e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61880e+04 -8.80582e+04 4.18455e+05 3.00750e+02 2.07569e+02 Constr. rmsd 3.07509e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13284999 vol min/aver 0.317! load imb.: force 9.9% pme mesh/force 1.114 Step Time 13285000 26570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47988e+03 2.43325e+04 1.80036e+04 1.68731e+02 3.38684e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59069e+04 -2.21611e+03 -2.58152e+05 5.65737e+02 -1.43524e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57839e+04 -8.77403e+04 4.18506e+05 2.98588e+02 -4.61905e+02 Constr. rmsd 2.99781e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13285999 vol min/aver 0.326! load imb.: force 11.5% pme mesh/force 1.115 Step Time 13286000 26572.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61049e+03 2.44037e+04 1.79517e+04 1.56608e+02 3.40128e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57520e+04 -2.49433e+03 -2.58114e+05 6.27609e+02 -1.43705e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53765e+04 -8.83283e+04 4.18676e+05 2.96407e+02 2.95455e+02 Constr. rmsd 3.02763e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13286999 vol min/aver 0.334! load imb.: force 9.8% pme mesh/force 1.140 Step Time 13287000 26574.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43056e+03 2.41296e+04 1.81327e+04 1.76224e+02 3.47739e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57829e+04 -2.35287e+03 -2.58610e+05 6.22865e+02 -1.44211e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56051e+04 -8.86056e+04 4.18749e+05 2.97630e+02 3.61643e+02 Constr. rmsd 2.94594e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13287999 vol min/aver 0.323! load imb.: force 9.1% pme mesh/force 1.116 Step Time 13288000 26576.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58130e+03 2.42227e+04 1.78984e+04 1.96352e+02 3.33578e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60148e+04 -3.09858e+03 -2.58045e+05 6.61120e+02 -1.44234e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58295e+04 -8.84041e+04 4.18746e+05 2.98832e+02 -2.47877e+02 Constr. rmsd 3.09409e-06 DD step 13288999 vol min/aver 0.336 load imb.: force 12.0% pme mesh/force 1.076 Step Time 13289000 26578.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37678e+03 2.40780e+04 1.81330e+04 1.83524e+02 3.49564e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59690e+04 -2.22867e+03 -2.59101e+05 5.90604e+02 -1.44503e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51688e+04 -8.93347e+04 4.18864e+05 2.95295e+02 1.53473e+02 Constr. rmsd 3.02741e-06 DD step 13289999 vol min/aver 0.315 load imb.: force 10.2% pme mesh/force 1.115 Step Time 13290000 26580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64608e+03 2.45356e+04 1.78411e+04 1.82531e+02 3.35212e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57630e+04 -1.92856e+03 -2.58938e+05 6.16572e+02 -1.43929e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59212e+04 -8.80082e+04 4.18823e+05 2.99322e+02 -1.64665e+02 Constr. rmsd 2.94489e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 13290999 vol min/aver 0.327! load imb.: force 11.2% pme mesh/force 1.113 Step Time 13291000 26582.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51147e+03 2.42557e+04 1.77905e+04 1.87174e+02 3.36043e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60199e+04 -1.86575e+03 -2.59232e+05 6.50151e+02 -1.44322e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53264e+04 -8.89958e+04 4.18798e+05 2.96138e+02 -9.17436e+01 Constr. rmsd 2.94786e-06 DD step 13291999 vol min/aver 0.307 load imb.: force 10.0% pme mesh/force 1.101 Step Time 13292000 26584.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55089e+03 2.42833e+04 1.79783e+04 1.83119e+02 3.48975e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59356e+04 -2.29360e+03 -2.58518e+05 6.18357e+02 -1.43772e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54917e+04 -8.82805e+04 4.18739e+05 2.97024e+02 3.72374e+02 Constr. rmsd 3.04595e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13292999 vol min/aver 0.315! load imb.: force 12.0% pme mesh/force 1.122 Step Time 13293000 26586.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68354e+03 2.42592e+04 1.78895e+04 1.83035e+02 3.37098e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59559e+04 -2.16350e+03 -2.58652e+05 6.35064e+02 -1.43839e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47586e+04 -8.90800e+04 4.18837e+05 2.93100e+02 -3.42956e+02 Constr. rmsd 2.86668e-06 DD step 13293999 vol min/aver 0.336 load imb.: force 9.8% pme mesh/force 1.073 Step Time 13294000 26588.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55754e+03 2.44901e+04 1.78484e+04 2.00794e+02 3.39217e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60022e+04 -2.14555e+03 -2.59574e+05 6.12504e+02 -1.44616e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53265e+04 -8.92898e+04 4.18965e+05 2.96139e+02 1.61193e+01 Constr. rmsd 2.84369e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13294999 vol min/aver 0.319! load imb.: force 10.5% pme mesh/force 1.119 Step Time 13295000 26590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56347e+03 2.38828e+04 1.79745e+04 1.68944e+02 3.54372e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62166e+04 -2.56919e+03 -2.59046e+05 6.03420e+02 -1.44661e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48670e+04 -8.97944e+04 4.18861e+05 2.93680e+02 2.65327e+02 Constr. rmsd 2.82830e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13295999 vol min/aver 0.319! load imb.: force 10.8% pme mesh/force 1.105 Step Time 13296000 26592.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52146e+03 2.44121e+04 1.77091e+04 1.86021e+02 3.34881e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63169e+04 -2.87221e+03 -2.58836e+05 5.85022e+02 -1.44629e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54828e+04 -8.91460e+04 4.19136e+05 2.96976e+02 -1.47253e+02 Constr. rmsd 2.96452e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13296999 vol min/aver 0.330! load imb.: force 12.6% pme mesh/force 1.101 Step Time 13297000 26594.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63127e+03 2.43997e+04 1.78593e+04 1.85547e+02 3.47899e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64185e+04 -2.36920e+03 -2.59331e+05 6.06950e+02 -1.44120e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53740e+04 -8.87457e+04 4.19285e+05 2.96394e+02 -8.03514e+01 Constr. rmsd 3.17100e-06 DD step 13297999 vol min/aver 0.307 load imb.: force 10.8% pme mesh/force 1.111 Step Time 13298000 26596.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44840e+03 2.45123e+04 1.78585e+04 1.98490e+02 3.39849e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63588e+04 -2.47636e+03 -2.59075e+05 5.94871e+02 -1.44181e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51226e+04 -8.90589e+04 4.19266e+05 2.95048e+02 -6.52206e+01 Constr. rmsd 2.92308e-06 DD step 13298999 vol min/aver 0.313 load imb.: force 12.3% pme mesh/force 1.130 Step Time 13299000 26598.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60898e+03 2.49113e+04 1.78965e+04 1.84220e+02 3.45375e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61366e+04 -2.13763e+03 -2.59404e+05 6.17309e+02 -1.43733e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62688e+04 -8.74645e+04 4.19347e+05 3.01183e+02 1.98189e+02 Constr. rmsd 2.96896e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13299999 vol min/aver 0.324! load imb.: force 12.9% pme mesh/force 1.117 Step Time 13300000 26600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53725e+03 2.44978e+04 1.77405e+04 1.80825e+02 3.45658e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62999e+04 -2.78922e+03 -2.58607e+05 5.86149e+02 -1.44097e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63399e+04 -8.77571e+04 4.19470e+05 3.01564e+02 3.27932e+02 Constr. rmsd 3.13759e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13300999 vol min/aver 0.343! load imb.: force 10.4% pme mesh/force 1.088 Step Time 13301000 26602.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.82498e+03 2.47000e+04 1.77469e+04 1.85080e+02 3.32548e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62760e+04 -2.30999e+03 -2.59241e+05 5.92941e+02 -1.43899e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52384e+04 -8.86609e+04 4.19505e+05 2.95668e+02 -8.31876e+01 Constr. rmsd 3.03034e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 13301999 vol min/aver 0.335! load imb.: force 11.7% pme mesh/force 1.141 Step Time 13302000 26604.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63696e+03 2.47438e+04 1.76933e+04 1.92011e+02 3.43025e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60888e+04 -2.67853e+03 -2.57928e+05 6.08743e+02 -1.43213e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51328e+04 -8.80798e+04 4.19432e+05 2.95103e+02 2.44492e+01 Constr. rmsd 3.06255e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13302999 vol min/aver 0.343! load imb.: force 11.7% pme mesh/force 1.104 Step Time 13303000 26606.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44533e+03 2.41961e+04 1.78175e+04 1.73446e+02 3.49079e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63808e+04 -2.43511e+03 -2.59229e+05 6.19763e+02 -1.44541e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58089e+04 -8.87317e+04 4.19503e+05 2.98721e+02 3.55501e+02 Constr. rmsd 3.01151e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 13303999 vol min/aver 0.334! load imb.: force 9.6% pme mesh/force 1.122 Step Time 13304000 26608.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47462e+03 2.43725e+04 1.79437e+04 1.88284e+02 3.32491e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61470e+04 -2.64869e+03 -2.58669e+05 5.88117e+02 -1.44279e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59418e+04 -8.83370e+04 4.19437e+05 2.99433e+02 1.16416e+02 Constr. rmsd 3.12542e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13304999 vol min/aver 0.323! load imb.: force 9.8% pme mesh/force 1.121 Step Time 13305000 26610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53648e+03 2.47296e+04 1.78643e+04 1.93109e+02 3.34015e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62880e+04 -2.46640e+03 -2.59197e+05 5.94310e+02 -1.44117e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53365e+04 -8.87806e+04 4.19511e+05 2.96193e+02 -1.74312e+02 Constr. rmsd 2.91970e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13305999 vol min/aver 0.333! load imb.: force 10.8% pme mesh/force 1.123 Step Time 13306000 26612.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61668e+03 2.43739e+04 1.79845e+04 1.96332e+02 3.36498e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62204e+04 -3.13908e+03 -2.57975e+05 6.07434e+02 -1.43750e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57695e+04 -8.79802e+04 4.19346e+05 2.98510e+02 -9.41037e+02 Constr. rmsd 3.01690e-06 DD step 13306999 vol min/aver 0.310 load imb.: force 12.1% pme mesh/force 1.150 Step Time 13307000 26614.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28326e+03 2.39459e+04 1.79844e+04 1.95009e+02 3.37489e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60953e+04 -2.98982e+03 -2.58148e+05 6.15781e+02 -1.44644e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58747e+04 -8.87691e+04 4.19332e+05 2.99074e+02 -2.92149e+02 Constr. rmsd 2.95210e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 13307999 vol min/aver 0.329! load imb.: force 9.7% pme mesh/force 1.115 Step Time 13308000 26616.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56482e+03 2.44560e+04 1.80486e+04 1.83459e+02 3.38769e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59827e+04 -1.55207e+03 -2.59415e+05 6.08097e+02 -1.43736e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53505e+04 -8.83851e+04 4.19490e+05 2.96267e+02 -3.17415e+02 Constr. rmsd 2.89230e-06 DD step 13308999 vol min/aver 0.347 load imb.: force 11.4% pme mesh/force 1.126 Step Time 13309000 26618.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37667e+03 2.45552e+04 1.79791e+04 2.00415e+02 3.42821e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61073e+04 -1.99123e+03 -2.58666e+05 6.12192e+02 -1.43399e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55295e+04 -8.78692e+04 4.19570e+05 2.97226e+02 1.06970e+02 Constr. rmsd 3.02433e-06 DD step 13309999 vol min/aver 0.327 load imb.: force 12.9% pme mesh/force 1.090 Step Time 13310000 26620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35148e+03 2.39978e+04 1.78474e+04 2.61254e+02 3.47048e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60758e+04 -2.53295e+03 -2.58850e+05 6.23462e+02 -1.44755e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49731e+04 -8.97819e+04 4.19699e+05 2.94248e+02 1.34626e+02 Constr. rmsd 2.77293e-06 DD step 13310999 vol min/aver 0.303 load imb.: force 10.5% pme mesh/force 1.119 Step Time 13311000 26622.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60276e+03 2.47654e+04 1.78305e+04 1.92541e+02 3.33496e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60685e+04 -2.17937e+03 -2.58873e+05 6.32775e+02 -1.43625e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52097e+04 -8.84154e+04 4.19828e+05 2.95514e+02 5.15706e+01 Constr. rmsd 3.01117e-06 DD step 13311999 vol min/aver 0.301 load imb.: force 12.4% pme mesh/force 1.138 Step Time 13312000 26624.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45255e+03 2.43365e+04 1.79267e+04 2.12316e+02 3.41990e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59304e+04 -2.37439e+03 -2.58706e+05 6.65929e+02 -1.44136e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57881e+04 -8.83483e+04 4.19747e+05 2.98610e+02 -1.01089e+02 Constr. rmsd 3.17820e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13312999 vol min/aver 0.305! load imb.: force 10.5% pme mesh/force 1.115 Step Time 13313000 26626.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44060e+03 2.44208e+04 1.79412e+04 2.11318e+02 3.43129e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61057e+04 -2.91438e+03 -2.57877e+05 6.53952e+02 -1.43586e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47836e+04 -8.88026e+04 4.19644e+05 2.93233e+02 -3.53436e+02 Constr. rmsd 2.98193e-06 DD step 13313999 vol min/aver 0.310 load imb.: force 10.6% pme mesh/force 1.114 Step Time 13314000 26628.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57592e+03 2.45981e+04 1.78091e+04 1.85520e+02 3.41545e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59730e+04 -2.13009e+03 -2.58760e+05 6.37650e+02 -1.43696e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55080e+04 -8.81877e+04 4.19842e+05 2.97111e+02 -1.05527e+02 Constr. rmsd 3.06951e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 13314999 vol min/aver 0.308! load imb.: force 10.5% pme mesh/force 1.093 Step Time 13315000 26630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58950e+03 2.43220e+04 1.79523e+04 1.88905e+02 3.50131e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61767e+04 -1.85900e+03 -2.59757e+05 6.29893e+02 -1.44255e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53026e+04 -8.89528e+04 4.19833e+05 2.96011e+02 4.54715e+01 Constr. rmsd 3.09086e-06 DD step 13315999 vol min/aver 0.308 load imb.: force 13.2% pme mesh/force 1.147 Step Time 13316000 26632.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45622e+03 2.44058e+04 1.78403e+04 1.98220e+02 3.34766e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59037e+04 -1.95089e+03 -2.59160e+05 6.39173e+02 -1.44320e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54638e+04 -8.88559e+04 4.19666e+05 2.96874e+02 -1.27576e+02 Constr. rmsd 3.00891e-06 DD step 13316999 vol min/aver 0.315 load imb.: force 9.6% pme mesh/force 1.133 Step Time 13317000 26634.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56970e+03 2.48881e+04 1.78924e+04 2.01440e+02 3.38542e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60190e+04 -2.49578e+03 -2.58211e+05 6.24667e+02 -1.43126e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59241e+04 -8.72024e+04 4.19836e+05 2.99338e+02 -2.10091e+02 Constr. rmsd 2.91147e-06 DD step 13317999 vol min/aver 0.318 load imb.: force 11.7% pme mesh/force 1.110 Step Time 13318000 26636.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60180e+03 2.46338e+04 1.81313e+04 2.14728e+02 3.44972e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60401e+04 -2.47007e+03 -2.58052e+05 6.13024e+02 -1.42837e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58968e+04 -8.69406e+04 4.19780e+05 2.99192e+02 -1.97484e+02 Constr. rmsd 3.05475e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13318999 vol min/aver 0.336! load imb.: force 13.1% pme mesh/force 1.118 Step Time 13319000 26638.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54474e+03 2.45140e+04 1.81014e+04 1.82787e+02 3.44539e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60260e+04 -2.30996e+03 -2.58877e+05 6.13845e+02 -1.43758e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54443e+04 -8.83142e+04 4.19869e+05 2.96770e+02 1.33721e+02 Constr. rmsd 2.99247e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 13319999 vol min/aver 0.304! load imb.: force 11.8% pme mesh/force 1.115 Step Time 13320000 26640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51508e+03 2.47254e+04 1.79923e+04 1.65038e+02 3.33310e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59144e+04 -2.08801e+03 -2.58938e+05 6.14729e+02 -1.43766e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50533e+04 -8.87125e+04 4.20000e+05 2.94677e+02 -6.48922e+01 Constr. rmsd 3.00992e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 13320999 vol min/aver 0.322! load imb.: force 10.3% pme mesh/force 1.089 Step Time 13321000 26642.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68147e+03 2.45563e+04 1.77782e+04 1.83731e+02 3.28926e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58891e+04 -2.49555e+03 -2.58061e+05 6.24342e+02 -1.43555e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52096e+04 -8.83449e+04 4.19959e+05 2.95514e+02 2.22721e+02 Constr. rmsd 3.00703e-06 DD step 13321999 vol min/aver 0.299 load imb.: force 23.6% pme mesh/force 1.012 Step Time 13322000 26644.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27499e+03 2.43117e+04 1.77601e+04 1.62267e+02 3.58264e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60635e+04 -3.01331e+03 -2.58706e+05 6.25495e+02 -1.44938e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53421e+04 -8.95960e+04 4.19982e+05 2.96223e+02 2.87750e+02 Constr. rmsd 3.07498e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13322999 vol min/aver 0.305! load imb.: force 12.0% pme mesh/force 1.107 Step Time 13323000 26646.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.77273e+03 2.44617e+04 1.80149e+04 1.83072e+02 3.49245e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61431e+04 -2.61684e+03 -2.58512e+05 6.19607e+02 -1.43442e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52884e+04 -8.81532e+04 4.20303e+05 2.95935e+02 3.11678e+02 Constr. rmsd 3.01148e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13323999 vol min/aver 0.312! load imb.: force 11.6% pme mesh/force 1.090 Step Time 13324000 26648.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38473e+03 2.43612e+04 1.79426e+04 2.27011e+02 3.39724e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61360e+04 -2.32419e+03 -2.59817e+05 5.98626e+02 -1.45094e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57706e+04 -8.93229e+04 4.20229e+05 2.98516e+02 3.25067e+01 Constr. rmsd 2.90794e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13324999 vol min/aver 0.312! load imb.: force 11.1% pme mesh/force 1.090 Step Time 13325000 26650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50759e+03 2.45339e+04 1.78817e+04 1.78843e+02 3.37301e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63300e+04 -1.31695e+03 -2.59814e+05 6.09339e+02 -1.43716e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51623e+04 -8.85538e+04 4.20158e+05 2.95260e+02 1.11312e+02 Constr. rmsd 2.96776e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13325999 vol min/aver 0.332! load imb.: force 9.4% pme mesh/force 1.141 Step Time 13326000 26652.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46278e+03 2.43318e+04 1.78350e+04 1.92896e+02 3.47109e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60349e+04 -1.33984e+03 -2.60006e+05 5.76298e+02 -1.44441e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57370e+04 -8.87035e+04 4.20339e+05 2.98337e+02 4.41215e+02 Constr. rmsd 3.07928e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13326999 vol min/aver 0.333! load imb.: force 8.2% pme mesh/force 1.119 Step Time 13327000 26654.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56806e+03 2.44651e+04 1.79956e+04 1.95588e+02 3.45829e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60231e+04 -3.36594e+03 -2.57649e+05 6.10998e+02 -1.43698e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52345e+04 -8.84639e+04 4.20349e+05 2.95647e+02 -3.84763e+02 Constr. rmsd 2.98487e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13327999 vol min/aver 0.330! load imb.: force 11.3% pme mesh/force 1.126 Step Time 13328000 26656.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52711e+03 2.45275e+04 1.79226e+04 1.84212e+02 3.50601e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58731e+04 -2.08820e+03 -2.59639e+05 6.21122e+02 -1.44566e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52834e+04 -8.92823e+04 4.20578e+05 2.95909e+02 1.58477e+02 Constr. rmsd 3.02213e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13328999 vol min/aver 0.326! load imb.: force 12.5% pme mesh/force 1.079 Step Time 13329000 26658.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44653e+03 2.44757e+04 1.80478e+04 1.49168e+02 3.46817e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59039e+04 -2.57153e+03 -2.59482e+05 5.95704e+02 -1.44967e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45522e+04 -9.04143e+04 4.20614e+05 2.91995e+02 1.99028e+02 Constr. rmsd 2.92686e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13329999 vol min/aver 0.327! load imb.: force 11.9% pme mesh/force 1.101 Step Time 13330000 26660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65001e+03 2.42677e+04 1.79510e+04 1.74652e+02 3.40508e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59700e+04 -2.54767e+03 -2.58740e+05 6.21760e+02 -1.44247e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.40639e+04 -9.01835e+04 4.20558e+05 2.89381e+02 -1.33330e+02 Constr. rmsd 3.05903e-06 DD step 13330999 vol min/aver 0.336 load imb.: force 8.8% pme mesh/force 1.087 Step Time 13331000 26662.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37676e+03 2.45155e+04 1.78853e+04 1.89282e+02 3.46597e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62721e+04 -2.79543e+03 -2.58574e+05 5.68056e+02 -1.44096e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53141e+04 -8.87824e+04 4.20576e+05 2.96073e+02 7.52974e+01 Constr. rmsd 3.00684e-06 DD step 13331999 vol min/aver 0.338 load imb.: force 8.3% pme mesh/force 1.099 Step Time 13332000 26664.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57626e+03 2.48305e+04 1.79264e+04 1.96247e+02 3.34427e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59124e+04 -2.12386e+03 -2.58943e+05 5.65472e+02 -1.43716e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54894e+04 -8.82262e+04 4.20776e+05 2.97011e+02 2.47708e+02 Constr. rmsd 2.99546e-06 DD step 13332999 vol min/aver 0.325 load imb.: force 11.1% pme mesh/force 1.125 Step Time 13333000 26666.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60508e+03 2.47739e+04 1.79176e+04 1.49993e+02 3.31347e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61163e+04 -2.93894e+03 -2.58654e+05 5.90624e+02 -1.44126e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52179e+04 -8.89078e+04 4.20734e+05 2.95558e+02 -6.47691e+02 Constr. rmsd 3.01652e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13333999 vol min/aver 0.332! load imb.: force 8.2% pme mesh/force 1.114 Step Time 13334000 26668.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50269e+03 2.44930e+04 1.78864e+04 2.14433e+02 3.41170e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60317e+04 -2.69153e+03 -2.59289e+05 5.77191e+02 -1.44863e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58347e+04 -8.90286e+04 4.20806e+05 2.98859e+02 -1.58118e+02 Constr. rmsd 3.03014e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 13334999 vol min/aver 0.341! load imb.: force 13.4% pme mesh/force 1.069 Step Time 13335000 26670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60584e+03 2.45088e+04 1.79919e+04 1.91524e+02 3.31727e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62664e+04 -2.04691e+03 -2.59466e+05 6.09626e+02 -1.44022e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53392e+04 -8.86825e+04 4.20850e+05 2.96207e+02 -4.28730e+02 Constr. rmsd 2.83311e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13335999 vol min/aver 0.328! load imb.: force 9.4% pme mesh/force 1.103 Step Time 13336000 26672.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37480e+03 2.45829e+04 1.78391e+04 1.93328e+02 3.44234e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63585e+04 -2.80736e+03 -2.58910e+05 5.86380e+02 -1.44340e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54496e+04 -8.88903e+04 4.20827e+05 2.96798e+02 -6.51021e+01 Constr. rmsd 2.99869e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13336999 vol min/aver 0.328! load imb.: force 11.0% pme mesh/force 1.093 Step Time 13337000 26674.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38927e+03 2.42193e+04 1.77174e+04 1.58039e+02 3.57011e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60144e+04 -1.75242e+03 -2.60204e+05 6.33123e+02 -1.45254e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50699e+04 -9.01844e+04 4.20940e+05 2.94766e+02 2.98341e+02 Constr. rmsd 3.02016e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13337999 vol min/aver 0.334! load imb.: force 7.8% pme mesh/force 1.099 Step Time 13338000 26676.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40744e+03 2.41157e+04 1.79375e+04 1.83100e+02 3.43329e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61056e+04 -2.46695e+03 -2.59092e+05 6.01478e+02 -1.44774e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50527e+04 -8.97217e+04 4.20866e+05 2.94674e+02 4.82494e+01 Constr. rmsd 2.98715e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13338999 vol min/aver 0.345! load imb.: force 10.7% pme mesh/force 1.125 Step Time 13339000 26678.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59529e+03 2.45231e+04 1.78000e+04 2.03674e+02 3.46487e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61228e+04 -2.07552e+03 -2.59343e+05 6.35851e+02 -1.44073e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56655e+04 -8.84076e+04 4.21045e+05 2.97954e+02 8.27751e+02 Constr. rmsd 3.03378e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13339999 vol min/aver 0.326! load imb.: force 9.4% pme mesh/force 1.120 Step Time 13340000 26680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52408e+03 2.45244e+04 1.80255e+04 1.78324e+02 3.45688e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62687e+04 -2.22971e+03 -2.59616e+05 6.59237e+02 -1.44208e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55228e+04 -8.86853e+04 4.21166e+05 2.97190e+02 1.19195e+02 Constr. rmsd 3.11911e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13340999 vol min/aver 0.343! load imb.: force 8.8% pme mesh/force 1.080 Step Time 13341000 26682.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47854e+03 2.41553e+04 1.79081e+04 2.09226e+02 3.39357e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60631e+04 -2.69484e+03 -2.59090e+05 6.04654e+02 -1.44972e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49632e+04 -9.00092e+04 4.21201e+05 2.94195e+02 -1.09864e+02 Constr. rmsd 3.04197e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13341999 vol min/aver 0.334! load imb.: force 9.7% pme mesh/force 1.120 Step Time 13342000 26684.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37479e+03 2.40707e+04 1.77818e+04 2.18087e+02 3.52511e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61796e+04 -2.68216e+03 -2.59172e+05 6.50603e+02 -1.45053e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52711e+04 -8.97822e+04 4.21023e+05 2.95843e+02 -1.00616e+02 Constr. rmsd 3.04163e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13342999 vol min/aver 0.328! load imb.: force 9.4% pme mesh/force 1.108 Step Time 13343000 26686.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28677e+03 2.45652e+04 1.78052e+04 1.76446e+02 3.46232e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62785e+04 -2.45746e+03 -2.59811e+05 6.19086e+02 -1.45075e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54644e+04 -8.96102e+04 4.21018e+05 2.96877e+02 1.34639e+02 Constr. rmsd 2.99623e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13343999 vol min/aver 0.326! load imb.: force 12.4% pme mesh/force 1.103 Step Time 13344000 26688.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64076e+03 2.48051e+04 1.77758e+04 2.39884e+02 3.44428e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58995e+04 -2.78866e+03 -2.58381e+05 5.77680e+02 -1.43787e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55240e+04 -8.82628e+04 4.20986e+05 2.97196e+02 -2.14454e+02 Constr. rmsd 3.01142e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13344999 vol min/aver 0.332! load imb.: force 8.5% pme mesh/force 1.131 Step Time 13345000 26690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37238e+03 2.41943e+04 1.78095e+04 2.10253e+02 3.40056e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62029e+04 -2.91420e+03 -2.58868e+05 6.69222e+02 -1.44923e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52755e+04 -8.96480e+04 4.21088e+05 2.95866e+02 -2.28686e+02 Constr. rmsd 2.99838e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13345999 vol min/aver 0.330! load imb.: force 8.4% pme mesh/force 1.115 Step Time 13346000 26692.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63973e+03 2.39148e+04 1.78899e+04 1.80444e+02 3.43447e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59913e+04 -1.61562e+03 -2.60156e+05 6.39242e+02 -1.45082e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54167e+04 -8.96655e+04 4.21280e+05 2.96622e+02 4.51358e+02 Constr. rmsd 3.09449e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13346999 vol min/aver 0.332! load imb.: force 10.4% pme mesh/force 1.133 Step Time 13347000 26694.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69156e+03 2.45491e+04 1.79108e+04 2.17868e+02 3.35244e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59849e+04 -2.20539e+03 -2.59397e+05 6.47015e+02 -1.44249e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54819e+04 -8.87669e+04 4.21242e+05 2.96971e+02 -1.13645e+02 Constr. rmsd 3.01794e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13347999 vol min/aver 0.311! load imb.: force 10.0% pme mesh/force 1.086 Step Time 13348000 26696.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53187e+03 2.46380e+04 1.80079e+04 1.76200e+02 3.35751e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59631e+04 -2.54138e+03 -2.58995e+05 6.25807e+02 -1.44236e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61883e+04 -8.80476e+04 4.21215e+05 3.00752e+02 -4.90579e+02 Constr. rmsd 3.03122e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13348999 vol min/aver 0.314! load imb.: force 10.0% pme mesh/force 1.107 Step Time 13349000 26698.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65234e+03 2.48534e+04 1.77715e+04 1.93671e+02 3.32928e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61297e+04 -2.48010e+03 -2.58746e+05 6.28723e+02 -1.43668e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45307e+04 -8.91368e+04 4.21179e+05 2.91880e+02 -4.63511e+02 Constr. rmsd 2.91559e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13349999 vol min/aver 0.295! load imb.: force 11.8% pme mesh/force 1.098 Step Time 13350000 26700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63960e+03 2.45142e+04 1.78779e+04 1.72889e+02 3.40211e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62231e+04 -1.97170e+03 -2.59180e+05 6.38403e+02 -1.43684e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55415e+04 -8.81425e+04 4.21276e+05 2.97290e+02 -8.35136e+01 Constr. rmsd 2.92635e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13350999 vol min/aver 0.305! load imb.: force 11.6% pme mesh/force 1.084 Step Time 13351000 26702.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53934e+03 2.41937e+04 1.79621e+04 1.97551e+02 3.37111e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58177e+04 -3.18969e+03 -2.58354e+05 5.94164e+02 -1.44868e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55305e+04 -8.93375e+04 4.21226e+05 2.97231e+02 -4.93019e+02 Constr. rmsd 3.03760e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 13351999 vol min/aver 0.305! load imb.: force 23.4% pme mesh/force 1.042 Step Time 13352000 26704.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49391e+03 2.44291e+04 1.79318e+04 1.74507e+02 3.46681e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57833e+04 -1.94135e+03 -2.59229e+05 6.37783e+02 -1.44253e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55378e+04 -8.87150e+04 4.21294e+05 2.97270e+02 -3.84352e+02 Constr. rmsd 3.05157e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13352999 vol min/aver 0.320! load imb.: force 9.0% pme mesh/force 1.138 Step Time 13353000 26706.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56069e+03 2.46571e+04 1.80383e+04 1.78237e+02 3.43757e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57580e+04 -2.28772e+03 -2.58308e+05 6.36382e+02 -1.43329e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62435e+04 -8.70856e+04 4.21485e+05 3.01048e+02 1.41720e+02 Constr. rmsd 3.09960e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13353999 vol min/aver 0.326! load imb.: force 10.3% pme mesh/force 1.050 Step Time 13354000 26708.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57639e+03 2.42481e+04 1.77391e+04 1.86104e+02 3.43688e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58550e+04 -1.61268e+03 -2.59426e+05 5.81161e+02 -1.44415e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52268e+04 -8.91887e+04 4.21415e+05 2.95606e+02 2.31054e+02 Constr. rmsd 3.05478e-06 DD step 13354999 vol min/aver 0.322 load imb.: force 12.9% pme mesh/force 1.119 Step Time 13355000 26710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46528e+03 2.44242e+04 1.79358e+04 1.94712e+02 3.44374e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58719e+04 -2.26237e+03 -2.59120e+05 6.24899e+02 -1.44422e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47592e+04 -8.96624e+04 4.21422e+05 2.93103e+02 2.68946e+02 Constr. rmsd 2.76017e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13355999 vol min/aver 0.320! load imb.: force 10.4% pme mesh/force 1.123 Step Time 13356000 26712.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42397e+03 2.47053e+04 1.76720e+04 1.47513e+02 3.33574e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59220e+04 -1.66188e+03 -2.59226e+05 6.33672e+02 -1.44048e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48505e+04 -8.91971e+04 4.21334e+05 2.93591e+02 1.49109e+02 Constr. rmsd 3.07255e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13356999 vol min/aver 0.328! load imb.: force 11.3% pme mesh/force 1.089 Step Time 13357000 26714.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42175e+03 2.41405e+04 1.78503e+04 2.15759e+02 3.37995e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60043e+04 -1.69340e+03 -2.59847e+05 6.33074e+02 -1.44895e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57476e+04 -8.91469e+04 4.21406e+05 2.98393e+02 3.80892e+02 Constr. rmsd 3.02790e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 13357999 vol min/aver 0.355! load imb.: force 12.7% pme mesh/force 1.068 Step Time 13358000 26716.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50374e+03 2.43672e+04 1.78298e+04 1.67488e+02 3.38106e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60885e+04 -2.26807e+03 -2.59623e+05 6.11746e+02 -1.44941e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43118e+04 -9.06294e+04 4.21580e+05 2.90708e+02 -1.77731e+02 Constr. rmsd 2.85849e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13358999 vol min/aver 0.331! load imb.: force 12.6% pme mesh/force 1.083 Step Time 13359000 26718.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40636e+03 2.39076e+04 1.80742e+04 1.84056e+02 3.41779e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60308e+04 -2.34999e+03 -2.59468e+05 6.00683e+02 -1.45196e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43754e+04 -9.08211e+04 4.21614e+05 2.91048e+02 3.14143e+02 Constr. rmsd 2.95771e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13359999 vol min/aver 0.311! load imb.: force 13.7% pme mesh/force 1.072 Step Time 13360000 26720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45467e+03 2.41255e+04 1.79332e+04 1.93749e+02 3.35866e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61243e+04 -2.22875e+03 -2.59790e+05 6.44559e+02 -1.45184e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47939e+04 -9.03905e+04 4.21801e+05 2.93289e+02 1.78884e+01 Constr. rmsd 2.96270e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13360999 vol min/aver 0.325! load imb.: force 11.0% pme mesh/force 1.125 Step Time 13361000 26722.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45258e+03 2.41392e+04 1.80963e+04 1.55346e+02 3.37215e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61462e+04 -2.42558e+03 -2.59171e+05 6.19774e+02 -1.44615e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55864e+04 -8.90284e+04 4.21771e+05 2.97530e+02 -1.88358e+02 Constr. rmsd 3.10122e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13361999 vol min/aver 0.329! load imb.: force 11.1% pme mesh/force 1.093 Step Time 13362000 26724.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47335e+03 2.43883e+04 1.79911e+04 1.76554e+02 3.51817e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60505e+04 -2.11958e+03 -2.59915e+05 6.19180e+02 -1.44817e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52685e+04 -8.95489e+04 4.21786e+05 2.95829e+02 3.60191e+01 Constr. rmsd 3.02415e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13362999 vol min/aver 0.336! load imb.: force 11.3% pme mesh/force 1.109 Step Time 13363000 26726.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58980e+03 2.44147e+04 1.79104e+04 1.71420e+02 3.35782e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59886e+04 -2.48436e+03 -2.59565e+05 6.17205e+02 -1.44999e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61113e+04 -8.88881e+04 4.21773e+05 3.00340e+02 -1.75600e+02 Constr. rmsd 3.00081e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13363999 vol min/aver 0.327! load imb.: force 10.6% pme mesh/force 1.082 Step Time 13364000 26728.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43098e+03 2.42502e+04 1.78659e+04 1.90582e+02 3.44366e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59394e+04 -2.46585e+03 -2.59467e+05 6.05131e+02 -1.45207e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58801e+04 -8.93266e+04 4.21840e+05 2.99103e+02 -9.86688e+01 Constr. rmsd 3.15804e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13364999 vol min/aver 0.325! load imb.: force 11.4% pme mesh/force 1.101 Step Time 13365000 26730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44717e+03 2.39745e+04 1.81343e+04 1.70008e+02 3.67153e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62605e+04 -2.65114e+03 -2.58936e+05 5.98793e+02 -1.44331e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50681e+04 -8.92625e+04 4.22048e+05 2.94756e+02 1.06026e+02 Constr. rmsd 3.06751e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13365999 vol min/aver 0.325! load imb.: force 9.9% pme mesh/force 1.099 Step Time 13366000 26732.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38049e+03 2.45069e+04 1.79717e+04 1.95196e+02 3.52399e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59685e+04 -2.83170e+03 -2.58037e+05 5.78874e+02 -1.43743e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53264e+04 -8.84168e+04 4.21943e+05 2.96138e+02 -1.93863e+02 Constr. rmsd 3.02130e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13366999 vol min/aver 0.334! load imb.: force 9.4% pme mesh/force 1.079 Step Time 13367000 26734.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63643e+03 2.42460e+04 1.81276e+04 2.04801e+02 3.47914e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60369e+04 -2.91762e+03 -2.58193e+05 6.56960e+02 -1.43723e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57555e+04 -8.79677e+04 4.22077e+05 2.98435e+02 -3.22654e+02 Constr. rmsd 3.02524e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13367999 vol min/aver 0.322! load imb.: force 12.1% pme mesh/force 1.109 Step Time 13368000 26736.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54352e+03 2.44310e+04 1.78895e+04 2.02636e+02 3.39733e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60221e+04 -2.01707e+03 -2.59362e+05 6.30360e+02 -1.44263e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49439e+04 -8.93193e+04 4.22188e+05 2.94091e+02 -2.49497e+01 Constr. rmsd 3.05020e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 13368999 vol min/aver 0.333! load imb.: force 10.0% pme mesh/force 1.086 Step Time 13369000 26738.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55740e+03 2.39099e+04 1.80226e+04 1.58816e+02 3.37856e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60994e+04 -2.83809e+03 -2.59136e+05 6.09786e+02 -1.45238e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50634e+04 -9.01747e+04 4.22128e+05 2.94731e+02 -5.56301e+02 Constr. rmsd 2.97467e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 13369999 vol min/aver 0.329! load imb.: force 12.3% pme mesh/force 1.132 Step Time 13370000 26740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40949e+03 2.43204e+04 1.78773e+04 1.60150e+02 3.34873e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60942e+04 -2.40922e+03 -2.60020e+05 6.27422e+02 -1.45591e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53312e+04 -9.02599e+04 4.22287e+05 2.96164e+02 3.07157e+01 Constr. rmsd 3.19463e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13370999 vol min/aver 0.331! load imb.: force 9.8% pme mesh/force 1.093 Step Time 13371000 26742.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50247e+03 2.40750e+04 1.79335e+04 1.54167e+02 3.39332e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60550e+04 -2.39814e+03 -2.59909e+05 6.44261e+02 -1.45549e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47120e+04 -9.08370e+04 4.22325e+05 2.92850e+02 1.61801e+02 Constr. rmsd 2.99393e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13371999 vol min/aver 0.321! load imb.: force 10.2% pme mesh/force 1.114 Step Time 13372000 26744.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35943e+03 2.43611e+04 1.79321e+04 1.58089e+02 3.47152e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60893e+04 -2.39441e+03 -2.59246e+05 6.20181e+02 -1.44648e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50128e+04 -8.96356e+04 4.22211e+05 2.94460e+02 1.43105e+02 Constr. rmsd 3.08458e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13372999 vol min/aver 0.337! load imb.: force 9.7% pme mesh/force 1.106 Step Time 13373000 26746.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45750e+03 2.42981e+04 1.80874e+04 1.61812e+02 3.56511e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60463e+04 -3.01294e+03 -2.58263e+05 5.93625e+02 -1.44066e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54601e+04 -8.86057e+04 4.22250e+05 2.96854e+02 1.49597e+02 Constr. rmsd 2.96322e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13373999 vol min/aver 0.335! load imb.: force 11.6% pme mesh/force 1.088 Step Time 13374000 26748.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43441e+03 2.39869e+04 1.79046e+04 1.89544e+02 3.35261e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58931e+04 -2.14374e+03 -2.60213e+05 6.16336e+02 -1.45979e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45931e+04 -9.13861e+04 4.22097e+05 2.92213e+02 -1.51891e+02 Constr. rmsd 3.20411e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13374999 vol min/aver 0.342! load imb.: force 12.8% pme mesh/force 1.120 Step Time 13375000 26750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44360e+03 2.41211e+04 1.77794e+04 1.69970e+02 3.44211e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60316e+04 -2.83347e+03 -2.58677e+05 6.11390e+02 -1.44912e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50214e+04 -8.98904e+04 4.22329e+05 2.94506e+02 5.76644e+01 Constr. rmsd 3.06813e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 13375999 vol min/aver 0.348! load imb.: force 10.8% pme mesh/force 1.128 Step Time 13376000 26752.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48497e+03 2.43905e+04 1.76918e+04 1.60013e+02 3.46872e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59524e+04 -1.48410e+03 -2.60256e+05 5.85456e+02 -1.45007e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54222e+04 -8.95844e+04 4.22463e+05 2.96651e+02 9.74901e+02 Constr. rmsd 3.15355e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13376999 vol min/aver 0.333! load imb.: force 11.8% pme mesh/force 1.100 Step Time 13377000 26754.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53508e+03 2.45229e+04 1.79160e+04 1.50175e+02 3.32083e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59389e+04 -2.59738e+03 -2.58784e+05 6.02035e+02 -1.44395e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53450e+04 -8.90502e+04 4.22289e+05 2.96238e+02 -2.43474e+02 Constr. rmsd 2.98287e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13377999 vol min/aver 0.303! load imb.: force 8.6% pme mesh/force 1.102 Step Time 13378000 26756.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50141e+03 2.44051e+04 1.80305e+04 1.83266e+02 3.40092e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58677e+04 -2.13867e+03 -2.58973e+05 5.83228e+02 -1.44139e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49263e+04 -8.92128e+04 4.22286e+05 2.93997e+02 1.22192e+02 Constr. rmsd 2.90825e-06 DD step 13378999 vol min/aver 0.321 load imb.: force 11.5% pme mesh/force 1.115 Step Time 13379000 26758.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57242e+03 2.41240e+04 1.79855e+04 1.68551e+02 3.44051e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56291e+04 -1.97068e+03 -2.59594e+05 6.02748e+02 -1.45042e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49730e+04 -9.00685e+04 4.22488e+05 2.94247e+02 4.27645e+02 Constr. rmsd 3.03139e-06 DD step 13379999 vol min/aver 0.321 load imb.: force 14.0% pme mesh/force 1.102 Step Time 13380000 26760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47689e+03 2.40875e+04 1.77932e+04 1.46250e+02 3.50324e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59175e+04 -2.32199e+03 -2.59998e+05 6.02782e+02 -1.45792e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42340e+04 -9.15581e+04 4.22572e+05 2.90292e+02 2.31217e+02 Constr. rmsd 2.90576e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13380999 vol min/aver 0.327! load imb.: force 9.5% pme mesh/force 1.124 Step Time 13381000 26762.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47697e+03 2.43664e+04 1.78448e+04 2.12768e+02 3.40584e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59678e+04 -1.93192e+03 -2.59912e+05 6.49622e+02 -1.44919e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56511e+04 -8.92682e+04 4.22607e+05 2.97876e+02 3.47268e+02 Constr. rmsd 3.01317e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13381999 vol min/aver 0.313! load imb.: force 9.9% pme mesh/force 1.128 Step Time 13382000 26764.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57281e+03 2.41510e+04 1.77699e+04 1.74642e+02 3.32822e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59132e+04 -2.56642e+03 -2.59423e+05 6.03648e+02 -1.45476e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48744e+04 -9.06019e+04 4.22613e+05 2.93720e+02 -5.98461e+02 Constr. rmsd 3.07382e-06 DD step 13382999 vol min/aver 0.329 load imb.: force 11.9% pme mesh/force 1.065 Step Time 13383000 26766.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38697e+03 2.41915e+04 1.79056e+04 1.90263e+02 3.44663e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63178e+04 -2.28982e+03 -2.59700e+05 5.94130e+02 -1.44957e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45950e+04 -9.03623e+04 4.22761e+05 2.92224e+02 1.15909e+02 Constr. rmsd 2.94713e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13383999 vol min/aver 0.330! load imb.: force 8.4% pme mesh/force 1.107 Step Time 13384000 26768.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41271e+03 2.39018e+04 1.80683e+04 2.40380e+02 3.48737e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60629e+04 -2.34006e+03 -2.59646e+05 5.81486e+02 -1.45232e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51661e+04 -9.00654e+04 4.22503e+05 2.95281e+02 3.74001e+02 Constr. rmsd 2.94113e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13384999 vol min/aver 0.333! load imb.: force 10.1% pme mesh/force 1.125 Step Time 13385000 26770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48671e+03 2.41305e+04 1.79788e+04 2.01089e+02 3.41332e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58487e+04 -1.91269e+03 -2.59403e+05 6.35959e+02 -1.44620e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51112e+04 -8.95092e+04 4.22769e+05 2.94987e+02 -3.56216e+02 Constr. rmsd 2.99270e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13385999 vol min/aver 0.320! load imb.: force 12.1% pme mesh/force 1.059 Step Time 13386000 26772.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54949e+03 2.45160e+04 1.79994e+04 1.58125e+02 3.33302e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55854e+04 -2.72490e+03 -2.58314e+05 5.66687e+02 -1.44331e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51784e+04 -8.91528e+04 4.22770e+05 2.95346e+02 -5.74926e+02 Constr. rmsd 3.00239e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13386999 vol min/aver 0.333! load imb.: force 12.0% pme mesh/force 1.051 Step Time 13387000 26774.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66454e+03 2.42353e+04 1.81300e+04 1.96708e+02 3.34172e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58206e+04 -2.65286e+03 -2.58518e+05 6.86738e+02 -1.44095e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54462e+04 -8.86488e+04 4.22759e+05 2.96780e+02 -2.87491e+02 Constr. rmsd 3.07395e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13387999 vol min/aver 0.324! load imb.: force 11.1% pme mesh/force 1.107 Step Time 13388000 26776.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50316e+03 2.44555e+04 1.79346e+04 1.75192e+02 3.64101e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60808e+04 -2.22534e+03 -2.58853e+05 6.40782e+02 -1.43648e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59084e+04 -8.77394e+04 4.22843e+05 2.99254e+02 2.29763e+02 Constr. rmsd 3.01795e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13388999 vol min/aver 0.335! load imb.: force 13.0% pme mesh/force 1.132 Step Time 13389000 26778.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46363e+03 2.43748e+04 1.80753e+04 1.72288e+02 3.44535e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58846e+04 -1.16379e+03 -2.59920e+05 6.48739e+02 -1.44019e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50586e+04 -8.89605e+04 4.22795e+05 2.94705e+02 2.89058e+01 Constr. rmsd 3.04323e-06 DD step 13389999 vol min/aver 0.335 load imb.: force 14.7% pme mesh/force 1.077 Step Time 13390000 26780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50521e+03 2.43630e+04 1.80840e+04 1.90900e+02 3.43736e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59151e+04 -1.38928e+03 -2.59640e+05 6.49854e+02 -1.43884e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58393e+04 -8.80449e+04 4.22737e+05 2.98884e+02 3.35270e+02 Constr. rmsd 2.99035e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13390999 vol min/aver 0.331! load imb.: force 11.7% pme mesh/force 1.099 Step Time 13391000 26782.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36515e+03 2.45197e+04 1.80860e+04 1.65710e+02 3.44385e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60509e+04 -2.64167e+03 -2.58679e+05 6.49625e+02 -1.44039e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50391e+04 -8.90002e+04 4.22883e+05 2.94601e+02 3.58636e+02 Constr. rmsd 2.88015e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13391999 vol min/aver 0.333! load imb.: force 10.9% pme mesh/force 1.129 Step Time 13392000 26784.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52363e+03 2.44243e+04 1.80448e+04 1.64670e+02 3.38473e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59828e+04 -2.25528e+03 -2.59743e+05 6.29847e+02 -1.44844e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51754e+04 -8.96683e+04 4.22952e+05 2.95330e+02 2.79843e+02 Constr. rmsd 2.98907e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13392999 vol min/aver 0.326! load imb.: force 10.5% pme mesh/force 1.077 Step Time 13393000 26786.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48193e+03 2.39537e+04 1.79873e+04 1.79594e+02 3.39809e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62971e+04 -2.01550e+03 -2.60182e+05 6.29503e+02 -1.45271e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53968e+04 -8.98738e+04 4.22860e+05 2.96515e+02 -4.34830e+01 Constr. rmsd 2.90614e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13393999 vol min/aver 0.339! load imb.: force 15.0% pme mesh/force 1.091 Step Time 13394000 26788.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38483e+03 2.43340e+04 1.80941e+04 1.48539e+02 3.43894e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60195e+04 -2.21144e+03 -2.59826e+05 6.64974e+02 -1.44952e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60836e+04 -8.88686e+04 4.22811e+05 3.00192e+02 -2.93538e+02 Constr. rmsd 2.98774e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13394999 vol min/aver 0.341! load imb.: force 16.2% pme mesh/force 1.046 Step Time 13395000 26790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58661e+03 2.42531e+04 1.80157e+04 2.30816e+02 3.39522e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60451e+04 -2.05288e+03 -2.58813e+05 6.44168e+02 -1.43695e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54410e+04 -8.82541e+04 4.22891e+05 2.96752e+02 2.16345e+02 Constr. rmsd 3.06669e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13395999 vol min/aver 0.339! load imb.: force 9.4% pme mesh/force 1.095 Step Time 13396000 26792.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38255e+03 2.42291e+04 1.80174e+04 1.77184e+02 3.43958e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59775e+04 -1.91155e+03 -2.59339e+05 6.24615e+02 -1.44403e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48224e+04 -8.95804e+04 4.22929e+05 2.93441e+02 -9.59245e+01 Constr. rmsd 2.92156e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13396999 vol min/aver 0.333! load imb.: force 9.9% pme mesh/force 1.096 Step Time 13397000 26794.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51538e+03 2.48964e+04 1.80825e+04 1.99607e+02 3.50787e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58377e+04 -2.05601e+03 -2.58997e+05 6.34840e+02 -1.43379e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56126e+04 -8.77665e+04 4.23097e+05 2.97671e+02 8.43557e+01 Constr. rmsd 3.01056e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13397999 vol min/aver 0.335! load imb.: force 8.8% pme mesh/force 1.136 Step Time 13398000 26796.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67028e+03 2.48852e+04 1.79825e+04 1.65568e+02 3.45481e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57670e+04 -2.48448e+03 -2.58549e+05 6.04882e+02 -1.43504e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52450e+04 -8.82586e+04 4.23188e+05 2.95703e+02 -4.20621e+02 Constr. rmsd 2.97723e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13398999 vol min/aver 0.336! load imb.: force 11.1% pme mesh/force 1.091 Step Time 13399000 26798.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56738e+03 2.43114e+04 1.81465e+04 2.36559e+02 3.40478e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58449e+04 -2.34670e+03 -2.58624e+05 6.45982e+02 -1.43814e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59609e+04 -8.78526e+04 4.23145e+05 2.99535e+02 -2.68260e+02 Constr. rmsd 3.11568e-06 DD step 13399999 vol min/aver 0.325 load imb.: force 10.5% pme mesh/force 1.115 Step Time 13400000 26800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38738e+03 2.44030e+04 1.79400e+04 2.34686e+02 3.48182e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59419e+04 -2.32836e+03 -2.58901e+05 6.18487e+02 -1.44223e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58799e+04 -8.83426e+04 4.23162e+05 2.99101e+02 2.00641e+02 Constr. rmsd 3.05027e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13400999 vol min/aver 0.319! load imb.: force 11.7% pme mesh/force 1.075 Step Time 13401000 26802.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45117e+03 2.39554e+04 1.80862e+04 1.98708e+02 3.42128e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59003e+04 -2.77212e+03 -2.58782e+05 5.75608e+02 -1.44965e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50560e+04 -8.99092e+04 4.23197e+05 2.94691e+02 -6.12283e+02 Constr. rmsd 3.05043e-06 DD step 13401999 vol min/aver 0.309 load imb.: force 10.0% pme mesh/force 1.067 Step Time 13402000 26804.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24798e+03 2.43039e+04 1.77792e+04 2.18313e+02 3.58915e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61269e+04 -2.84581e+03 -2.58600e+05 6.16971e+02 -1.44563e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51389e+04 -8.94245e+04 4.23355e+05 2.95135e+02 2.94548e+01 Constr. rmsd 3.04712e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13402999 vol min/aver 0.286! load imb.: force 11.0% pme mesh/force 1.086 Step Time 13403000 26806.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64855e+03 2.40033e+04 1.79959e+04 1.64249e+02 3.52694e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56555e+04 -2.33245e+03 -2.59084e+05 6.15802e+02 -1.44806e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53908e+04 -8.94150e+04 4.23366e+05 2.96484e+02 2.11113e+02 Constr. rmsd 3.10469e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 13403999 vol min/aver 0.298! load imb.: force 12.4% pme mesh/force 1.067 Step Time 13404000 26808.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26527e+03 2.42042e+04 1.78573e+04 1.79202e+02 3.51570e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59041e+04 -3.08242e+03 -2.57849e+05 5.87869e+02 -1.44418e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56147e+04 -8.88035e+04 4.23259e+05 2.97682e+02 1.05097e+02 Constr. rmsd 2.97432e-06 DD step 13404999 vol min/aver 0.305 load imb.: force 11.0% pme mesh/force 1.118 Step Time 13405000 26810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38508e+03 2.45906e+04 1.80694e+04 1.53026e+02 3.50380e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55958e+04 -2.31995e+03 -2.58646e+05 6.15302e+02 -1.44053e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51213e+04 -8.89319e+04 4.23302e+05 2.95041e+02 -9.62343e+01 Constr. rmsd 2.97485e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13405999 vol min/aver 0.283! load imb.: force 11.9% pme mesh/force 1.090 Step Time 13406000 26812.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55831e+03 2.43922e+04 1.82213e+04 1.98301e+02 3.45318e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56449e+04 -2.51866e+03 -2.58655e+05 6.20939e+02 -1.44084e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51846e+04 -8.88996e+04 4.23404e+05 2.95380e+02 1.95663e+02 Constr. rmsd 3.02022e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 13406999 vol min/aver 0.306! load imb.: force 10.6% pme mesh/force 1.099 Step Time 13407000 26814.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54153e+03 2.44039e+04 1.78640e+04 1.83859e+02 3.48924e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56873e+04 -2.25007e+03 -2.58742e+05 6.33117e+02 -1.44189e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52755e+04 -8.89139e+04 4.23624e+05 2.95866e+02 2.76174e+02 Constr. rmsd 2.98502e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13407999 vol min/aver 0.289! load imb.: force 9.4% pme mesh/force 1.141 Step Time 13408000 26816.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56737e+03 2.43369e+04 1.78538e+04 2.06509e+02 3.35231e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57916e+04 -2.73939e+03 -2.58563e+05 5.82772e+02 -1.44611e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50288e+04 -8.95822e+04 4.23666e+05 2.94546e+02 -1.92453e+02 Constr. rmsd 3.01591e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 13408999 vol min/aver 0.306! load imb.: force 8.6% pme mesh/force 1.122 Step Time 13409000 26818.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64165e+03 2.44213e+04 1.79492e+04 2.33262e+02 3.43217e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57797e+04 -2.70133e+03 -2.58616e+05 6.23997e+02 -1.44236e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59889e+04 -8.82470e+04 4.23684e+05 2.99685e+02 1.35109e+02 Constr. rmsd 3.06720e-06 DD step 13409999 vol min/aver 0.331 load imb.: force 8.8% pme mesh/force 1.090 Step Time 13410000 26820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44195e+03 2.42522e+04 1.78517e+04 1.83299e+02 3.40054e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59608e+04 -2.52195e+03 -2.58938e+05 6.09353e+02 -1.44760e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50180e+04 -8.97420e+04 4.23690e+05 2.94488e+02 2.02326e+02 Constr. rmsd 2.91984e-06 DD step 13410999 vol min/aver 0.329 load imb.: force 9.5% pme mesh/force 1.153 Step Time 13411000 26822.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44276e+03 2.41445e+04 1.80196e+04 1.74293e+02 3.51749e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58254e+04 -2.62465e+03 -2.58665e+05 6.19397e+02 -1.44546e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57782e+04 -8.87681e+04 4.23559e+05 2.98557e+02 2.31286e+02 Constr. rmsd 2.93581e-06 DD step 13411999 vol min/aver 0.327 load imb.: force 8.6% pme mesh/force 1.107 Step Time 13412000 26824.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50992e+03 2.45150e+04 1.81246e+04 2.08146e+02 3.40502e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56588e+04 -3.68241e+03 -2.57283e+05 6.26505e+02 -1.43918e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49216e+04 -8.89961e+04 4.23553e+05 2.93972e+02 -4.01690e+02 Constr. rmsd 3.12303e-06 DD step 13412999 vol min/aver 0.323 load imb.: force 8.9% pme mesh/force 1.114 Step Time 13413000 26826.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44880e+03 2.43538e+04 1.79939e+04 1.72522e+02 3.47508e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57968e+04 -2.58792e+03 -2.58218e+05 6.37446e+02 -1.43927e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56476e+04 -8.82798e+04 4.23429e+05 2.97858e+02 1.79841e+02 Constr. rmsd 2.97488e-06 DD step 13413999 vol min/aver 0.333 load imb.: force 10.3% pme mesh/force 1.103 Step Time 13414000 26828.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53083e+03 2.42637e+04 1.79348e+04 1.83804e+02 3.40314e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56309e+04 -2.10696e+03 -2.58931e+05 6.07000e+02 -1.44484e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53818e+04 -8.91022e+04 4.23452e+05 2.96435e+02 1.72742e+02 Constr. rmsd 3.02193e-06 DD step 13414999 vol min/aver 0.326 load imb.: force 10.2% pme mesh/force 1.125 Step Time 13415000 26830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60420e+03 2.45445e+04 1.78722e+04 1.78778e+02 3.33603e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58491e+04 -1.68925e+03 -2.60052e+05 6.34467e+02 -1.44722e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50387e+04 -8.96837e+04 4.23678e+05 2.94599e+02 6.90835e+01 Constr. rmsd 3.03464e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13415999 vol min/aver 0.304! load imb.: force 12.9% pme mesh/force 1.098 Step Time 13416000 26832.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62134e+03 2.48015e+04 1.79323e+04 1.85729e+02 3.49646e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58230e+04 -2.30384e+03 -2.58859e+05 6.38336e+02 -1.43664e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56621e+04 -8.80022e+04 4.23724e+05 2.97935e+02 -2.19756e+01 Constr. rmsd 2.97042e-06 DD step 13416999 vol min/aver 0.303 load imb.: force 12.1% pme mesh/force 1.098 Step Time 13417000 26834.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41038e+03 2.47089e+04 1.78470e+04 2.26912e+02 3.32681e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57524e+04 -2.30292e+03 -2.58723e+05 6.66723e+02 -1.44087e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51255e+04 -8.89611e+04 4.23683e+05 2.95064e+02 -4.89498e+01 Constr. rmsd 3.07977e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13417999 vol min/aver 0.289! load imb.: force 9.3% pme mesh/force 1.106 Step Time 13418000 26836.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48888e+03 2.46882e+04 1.78789e+04 1.72199e+02 3.37166e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56959e+04 -3.04935e+03 -2.58411e+05 6.15104e+02 -1.44550e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52876e+04 -8.92624e+04 4.23701e+05 2.95931e+02 -9.38645e+01 Constr. rmsd 2.99055e-06 DD step 13418999 vol min/aver 0.280 load imb.: force 9.4% pme mesh/force 1.104 Step Time 13419000 26838.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37344e+03 2.44282e+04 1.78913e+04 1.64277e+02 3.42903e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58363e+04 -2.07408e+03 -2.59533e+05 6.00494e+02 -1.44884e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49317e+04 -8.99522e+04 4.23626e+05 2.94026e+02 1.11444e+02 Constr. rmsd 2.96824e-06 DD step 13419999 vol min/aver 0.267 load imb.: force 11.2% pme mesh/force 1.120 Step Time 13420000 26840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51638e+03 2.41508e+04 1.80000e+04 1.82382e+02 3.42381e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58499e+04 -3.32782e+03 -2.58016e+05 6.14688e+02 -1.44606e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48318e+04 -8.97742e+04 4.23699e+05 2.93491e+02 -3.73019e+02 Constr. rmsd 2.99942e-06 DD step 13420999 vol min/aver 0.271 load imb.: force 9.6% pme mesh/force 1.130 Step Time 13421000 26842.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51661e+03 2.44061e+04 1.78058e+04 1.41999e+02 3.50607e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58179e+04 -2.87631e+03 -2.58049e+05 6.23781e+02 -1.44107e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55400e+04 -8.85674e+04 4.23953e+05 2.97282e+02 -7.21863e+01 Constr. rmsd 2.95019e-06 DD step 13421999 vol min/aver 0.276 load imb.: force 9.0% pme mesh/force 1.113 Step Time 13422000 26844.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45826e+03 2.44197e+04 1.79874e+04 1.83100e+02 3.40927e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57807e+04 -2.37796e+03 -2.58592e+05 6.12661e+02 -1.44119e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45162e+04 -8.96032e+04 4.24027e+05 2.91802e+02 1.38975e+00 Constr. rmsd 2.99181e-06 DD step 13422999 vol min/aver 0.286 load imb.: force 8.2% pme mesh/force 1.157 Step Time 13423000 26846.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39756e+03 2.43857e+04 1.78011e+04 1.74180e+02 3.30780e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60890e+04 -1.96329e+03 -2.59522e+05 5.99723e+02 -1.44730e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49457e+04 -8.97845e+04 4.24082e+05 2.94101e+02 1.37167e+02 Constr. rmsd 2.96723e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 13423999 vol min/aver 0.269! load imb.: force 11.4% pme mesh/force 1.060 Step Time 13424000 26848.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36508e+03 2.43038e+04 1.76965e+04 2.13938e+02 3.40521e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58855e+04 -1.89701e+03 -2.59672e+05 6.35627e+02 -1.45063e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57381e+04 -8.93252e+04 4.23939e+05 2.98343e+02 -8.94658e+01 Constr. rmsd 3.09536e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13424999 vol min/aver 0.298! load imb.: force 14.1% pme mesh/force 1.102 Step Time 13425000 26850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56473e+03 2.42340e+04 1.78737e+04 1.90993e+02 3.44956e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58939e+04 -1.54148e+03 -2.60215e+05 6.02382e+02 -1.44947e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52246e+04 -8.97227e+04 4.23981e+05 2.95594e+02 -1.88625e+02 Constr. rmsd 3.06777e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13425999 vol min/aver 0.287! load imb.: force 11.0% pme mesh/force 1.058 Step Time 13426000 26852.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32239e+03 2.43656e+04 1.80119e+04 1.76807e+02 3.42152e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61447e+04 -1.87414e+03 -2.59513e+05 6.04281e+02 -1.44340e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58178e+04 -8.85224e+04 4.23979e+05 2.98769e+02 -1.94986e+02 Constr. rmsd 3.08011e-06 DD step 13426999 vol min/aver 0.286 load imb.: force 12.4% pme mesh/force 1.102 Step Time 13427000 26854.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49696e+03 2.46571e+04 1.79495e+04 1.95015e+02 3.46296e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60901e+04 -1.94406e+03 -2.59858e+05 6.07237e+02 -1.44343e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52931e+04 -8.90498e+04 4.24156e+05 2.95960e+02 5.72002e+02 Constr. rmsd 2.94077e-06 DD step 13427999 vol min/aver 0.297 load imb.: force 8.4% pme mesh/force 1.110 Step Time 13428000 26856.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29002e+03 2.43888e+04 1.79376e+04 1.74599e+02 3.45465e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60427e+04 -2.29600e+03 -2.59171e+05 6.23888e+02 -1.44555e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49466e+04 -8.96085e+04 4.24163e+05 2.94106e+02 1.88956e+02 Constr. rmsd 2.97595e-06 DD step 13428999 vol min/aver 0.270 load imb.: force 10.4% pme mesh/force 1.074 Step Time 13429000 26858.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44848e+03 2.42315e+04 1.79875e+04 1.90538e+02 3.40973e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61725e+04 -2.42348e+03 -2.59451e+05 5.89206e+02 -1.44845e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51886e+04 -8.96565e+04 4.24062e+05 2.95401e+02 -1.54659e+02 Constr. rmsd 2.99247e-06 DD step 13429999 vol min/aver 0.270 load imb.: force 10.8% pme mesh/force 1.095 Step Time 13430000 26860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47265e+03 2.46550e+04 1.79015e+04 1.97405e+02 3.47913e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60998e+04 -3.53745e+03 -2.58220e+05 6.47588e+02 -1.44304e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45619e+04 -8.97424e+04 4.24172e+05 2.92046e+02 -2.38745e+02 Constr. rmsd 3.07751e-06 DD step 13430999 vol min/aver 0.277 load imb.: force 9.0% pme mesh/force 1.117 Step Time 13431000 26862.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46880e+03 2.40402e+04 1.80341e+04 1.55370e+02 3.56249e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60211e+04 -2.28576e+03 -2.59863e+05 6.68843e+02 -1.45198e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51628e+04 -9.00348e+04 4.24137e+05 2.95263e+02 -5.38674e+01 Constr. rmsd 2.90866e-06 DD step 13431999 vol min/aver 0.303 load imb.: force 11.0% pme mesh/force 1.078 Step Time 13432000 26864.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47260e+03 2.43640e+04 1.79293e+04 2.10846e+02 3.45496e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58918e+04 -2.89925e+03 -2.58665e+05 5.85859e+02 -1.44655e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53093e+04 -8.93459e+04 4.24216e+05 2.96047e+02 -3.67293e+02 Constr. rmsd 3.07851e-06 DD step 13432999 vol min/aver 0.316 load imb.: force 10.9% pme mesh/force 1.068 Step Time 13433000 26866.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65437e+03 2.42420e+04 1.79640e+04 2.07114e+02 3.42482e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60606e+04 -2.22046e+03 -2.59675e+05 6.47919e+02 -1.44694e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58671e+04 -8.88270e+04 4.24311e+05 2.99033e+02 7.72567e+01 Constr. rmsd 3.08649e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 13433999 vol min/aver 0.321! load imb.: force 12.5% pme mesh/force 1.072 Step Time 13434000 26868.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53603e+03 2.43888e+04 1.80160e+04 1.78491e+02 3.48841e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58684e+04 -2.59223e+03 -2.59289e+05 6.08564e+02 -1.44797e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53127e+04 -8.94842e+04 4.24452e+05 2.96065e+02 1.08696e+02 Constr. rmsd 3.01306e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 13434999 vol min/aver 0.308! load imb.: force 10.0% pme mesh/force 1.087 Step Time 13435000 26870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39734e+03 2.43794e+04 1.78564e+04 1.49244e+02 3.48312e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59629e+04 -2.55531e+03 -2.59309e+05 6.17092e+02 -1.45019e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53983e+04 -8.96207e+04 4.24633e+05 2.96524e+02 3.71088e+02 Constr. rmsd 3.11443e-06 DD step 13435999 vol min/aver 0.305 load imb.: force 12.2% pme mesh/force 1.079 Step Time 13436000 26872.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28681e+03 2.46914e+04 1.80273e+04 1.45400e+02 3.40279e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58047e+04 -2.05530e+03 -2.59798e+05 5.99212e+02 -1.44896e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60880e+04 -8.88080e+04 4.24570e+05 3.00215e+02 1.79235e+02 Constr. rmsd 3.11450e-06 DD step 13436999 vol min/aver 0.296 load imb.: force 10.3% pme mesh/force 1.127 Step Time 13437000 26874.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.18367e+03 2.43038e+04 1.79949e+04 1.82741e+02 3.36720e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57931e+04 -2.77732e+03 -2.59076e+05 6.15042e+02 -1.45412e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50318e+04 -9.03807e+04 4.24621e+05 2.94562e+02 -2.78792e+00 Constr. rmsd 3.08500e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 13437999 vol min/aver 0.308! load imb.: force 11.2% pme mesh/force 1.121 Step Time 13438000 26876.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46376e+03 2.40615e+04 1.80225e+04 1.73075e+02 3.44504e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57427e+04 -2.40061e+03 -2.59101e+05 5.96386e+02 -1.44997e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52756e+04 -8.97216e+04 4.24592e+05 2.95867e+02 3.07191e+02 Constr. rmsd 2.91080e-06 DD step 13438999 vol min/aver 0.314 load imb.: force 15.4% pme mesh/force 1.102 Step Time 13439000 26878.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50084e+03 2.40648e+04 1.80929e+04 1.73937e+02 3.35720e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55767e+04 -2.28424e+03 -2.59310e+05 5.98735e+02 -1.45230e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50897e+04 -9.01398e+04 4.24555e+05 2.94872e+02 7.73326e-01 Constr. rmsd 3.06774e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13439999 vol min/aver 0.286! load imb.: force 10.8% pme mesh/force 1.082 Step Time 13440000 26880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36335e+03 2.44904e+04 1.79800e+04 1.63360e+02 3.39840e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57458e+04 -2.81375e+03 -2.58559e+05 6.25524e+02 -1.44606e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51281e+04 -8.94781e+04 4.24558e+05 2.95077e+02 9.16694e+01 Constr. rmsd 2.88170e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13440999 vol min/aver 0.297! load imb.: force 11.9% pme mesh/force 1.061 Step Time 13441000 26882.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44475e+03 2.43890e+04 1.79968e+04 1.66876e+02 3.38932e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55085e+04 -2.59334e+03 -2.59012e+05 6.06962e+02 -1.45103e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53343e+04 -8.97685e+04 4.24588e+05 2.96181e+02 9.21678e+01 Constr. rmsd 3.01398e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13441999 vol min/aver 0.307! load imb.: force 9.6% pme mesh/force 1.100 Step Time 13442000 26884.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40242e+03 2.41290e+04 1.78779e+04 1.57322e+02 3.49516e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56883e+04 -1.38969e+03 -2.60334e+05 5.89832e+02 -1.45384e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50899e+04 -9.02936e+04 4.24550e+05 2.94873e+02 1.90878e+02 Constr. rmsd 2.90760e-06 DD step 13442999 vol min/aver 0.301 load imb.: force 9.6% pme mesh/force 1.148 Step Time 13443000 26886.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48324e+03 2.45203e+04 1.81317e+04 1.88443e+02 3.35722e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55747e+04 -2.55254e+03 -2.58269e+05 6.31230e+02 -1.43934e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42560e+04 -8.96785e+04 4.24553e+05 2.90409e+02 -2.88153e+02 Constr. rmsd 2.96828e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13443999 vol min/aver 0.308! load imb.: force 11.0% pme mesh/force 1.097 Step Time 13444000 26888.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37956e+03 2.42688e+04 1.78737e+04 1.73195e+02 3.43599e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55677e+04 -2.15725e+03 -2.58887e+05 6.00763e+02 -1.44745e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45448e+04 -9.02002e+04 4.24682e+05 2.91955e+02 -1.19301e+02 Constr. rmsd 3.06906e-06 DD step 13444999 vol min/aver 0.321 load imb.: force 8.7% pme mesh/force 1.093 Step Time 13445000 26890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37786e+03 2.40233e+04 1.80033e+04 1.94037e+02 3.59564e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58720e+04 -2.11451e+03 -2.59620e+05 6.59126e+02 -1.45009e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53810e+04 -8.96277e+04 4.24559e+05 2.96431e+02 -1.32722e+02 Constr. rmsd 2.98909e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 13445999 vol min/aver 0.303! load imb.: force 10.3% pme mesh/force 1.120 Step Time 13446000 26892.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39957e+03 2.40574e+04 1.79561e+04 1.71492e+02 3.34123e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55323e+04 -2.01002e+03 -2.59246e+05 6.05478e+02 -1.45193e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48458e+04 -9.03468e+04 4.24615e+05 2.93566e+02 -3.17635e+01 Constr. rmsd 2.98039e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13446999 vol min/aver 0.315! load imb.: force 11.1% pme mesh/force 1.115 Step Time 13447000 26894.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40077e+03 2.43347e+04 1.79852e+04 1.82582e+02 3.61991e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58265e+04 -1.53799e+03 -2.59714e+05 6.27089e+02 -1.44276e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49787e+04 -8.92969e+04 4.24859e+05 2.94277e+02 8.34236e+02 Constr. rmsd 2.97686e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 13447999 vol min/aver 0.325! load imb.: force 12.5% pme mesh/force 1.134 Step Time 13448000 26896.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43014e+03 2.42086e+04 1.80413e+04 1.87498e+02 3.48254e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56532e+04 -2.12832e+03 -2.59019e+05 6.59758e+02 -1.44484e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47791e+04 -8.97047e+04 4.24955e+05 2.93210e+02 1.45254e+01 Constr. rmsd 2.97852e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13448999 vol min/aver 0.334! load imb.: force 14.0% pme mesh/force 1.097 Step Time 13449000 26898.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42989e+03 2.42710e+04 1.79679e+04 1.83708e+02 3.31929e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58116e+04 -2.36797e+03 -2.59303e+05 6.08173e+02 -1.45080e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47226e+04 -9.03572e+04 4.24985e+05 2.92907e+02 1.50426e+02 Constr. rmsd 3.00029e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13449999 vol min/aver 0.336! load imb.: force 11.7% pme mesh/force 1.094 Step Time 13450000 26900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43299e+03 2.41558e+04 1.79726e+04 2.02375e+02 3.45992e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56983e+04 -2.85210e+03 -2.58214e+05 5.84485e+02 -1.44560e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53497e+04 -8.92098e+04 4.25093e+05 2.96263e+02 -6.23951e+01 Constr. rmsd 2.96918e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 13450999 vol min/aver 0.328! load imb.: force 8.7% pme mesh/force 1.105 Step Time 13451000 26902.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40396e+03 2.42750e+04 1.79868e+04 1.91405e+02 3.49364e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59667e+04 -2.56027e+03 -2.59012e+05 5.81951e+02 -1.44673e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53738e+04 -8.92994e+04 4.25289e+05 2.96393e+02 3.15534e+02 Constr. rmsd 2.95050e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 13451999 vol min/aver 0.333! load imb.: force 12.8% pme mesh/force 1.093 Step Time 13452000 26904.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57574e+03 2.43174e+04 1.79985e+04 1.99090e+02 3.55276e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60529e+04 -2.12362e+03 -2.59797e+05 6.24544e+02 -1.44600e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51180e+04 -8.94820e+04 4.25319e+05 2.95023e+02 4.46412e+02 Constr. rmsd 2.87006e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 13452999 vol min/aver 0.306! load imb.: force 12.2% pme mesh/force 1.146 Step Time 13453000 26906.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51681e+03 2.43811e+04 1.78633e+04 1.77668e+02 3.34044e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59341e+04 -2.30195e+03 -2.59733e+05 6.38436e+02 -1.45183e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53837e+04 -8.97997e+04 4.25189e+05 2.96445e+02 -1.69079e+02 Constr. rmsd 3.07070e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13453999 vol min/aver 0.324! load imb.: force 14.7% pme mesh/force 1.100 Step Time 13454000 26908.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60687e+03 2.42739e+04 1.79186e+04 1.80618e+02 3.49610e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62330e+04 -1.62266e+03 -2.59876e+05 6.01344e+02 -1.44188e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54442e+04 -8.87440e+04 4.25308e+05 2.96769e+02 4.47501e+02 Constr. rmsd 2.88184e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13454999 vol min/aver 0.307! load imb.: force 10.6% pme mesh/force 1.080 Step Time 13455000 26910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42356e+03 2.41787e+04 1.80278e+04 2.05957e+02 3.46608e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60451e+04 -2.87033e+03 -2.58727e+05 6.03786e+02 -1.44646e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63049e+04 -8.83415e+04 4.25531e+05 3.01376e+02 -1.51555e+02 Constr. rmsd 2.92026e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13455999 vol min/aver 0.314! load imb.: force 11.4% pme mesh/force 1.138 Step Time 13456000 26912.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54808e+03 2.39298e+04 1.79291e+04 2.09167e+02 3.52649e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59147e+04 -2.83964e+03 -2.58380e+05 6.44325e+02 -1.44518e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51811e+04 -8.93373e+04 4.25378e+05 2.95361e+02 -2.81596e+02 Constr. rmsd 3.11134e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 13456999 vol min/aver 0.328! load imb.: force 10.1% pme mesh/force 1.101 Step Time 13457000 26914.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57748e+03 2.46166e+04 1.79601e+04 1.56287e+02 3.39291e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60689e+04 -3.07398e+03 -2.58745e+05 5.97758e+02 -1.44449e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52577e+04 -8.91909e+04 4.25498e+05 2.95771e+02 -2.20374e+02 Constr. rmsd 2.97981e-06 DD step 13457999 vol min/aver 0.316 load imb.: force 9.4% pme mesh/force 1.125 Step Time 13458000 26916.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25544e+03 2.42266e+04 1.79244e+04 1.81485e+02 3.34333e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59076e+04 -2.52159e+03 -2.59614e+05 5.37496e+02 -1.45760e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55633e+04 -9.01962e+04 4.25416e+05 2.97407e+02 -2.21570e+02 Constr. rmsd 3.05720e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13458999 vol min/aver 0.313! load imb.: force 12.0% pme mesh/force 1.068 Step Time 13459000 26918.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56945e+03 2.45580e+04 1.81146e+04 1.80543e+02 3.42656e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58479e+04 -2.29271e+03 -2.59628e+05 6.59708e+02 -1.44564e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53959e+04 -8.91685e+04 4.25443e+05 2.96511e+02 5.79902e+00 Constr. rmsd 3.01884e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13459999 vol min/aver 0.330! load imb.: force 8.9% pme mesh/force 1.123 Step Time 13460000 26920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51968e+03 2.42518e+04 1.80822e+04 1.53496e+02 3.47883e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58485e+04 -2.63142e+03 -2.57973e+05 6.27773e+02 -1.43642e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57607e+04 -8.78817e+04 4.25455e+05 2.98464e+02 1.85187e+02 Constr. rmsd 3.08881e-06 DD step 13460999 vol min/aver 0.329 load imb.: force 9.6% pme mesh/force 1.102 Step Time 13461000 26922.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47449e+03 2.41828e+04 1.79699e+04 1.74421e+02 3.42360e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57482e+04 -2.39681e+03 -2.58363e+05 6.04565e+02 -1.44182e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56565e+04 -8.85254e+04 4.25351e+05 2.97905e+02 3.40866e+02 Constr. rmsd 3.09385e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13461999 vol min/aver 0.347! load imb.: force 9.7% pme mesh/force 1.101 Step Time 13462000 26924.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50398e+03 2.46525e+04 1.78781e+04 1.62065e+02 3.38048e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57319e+04 -2.69637e+03 -2.57690e+05 6.27851e+02 -1.43450e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57717e+04 -8.76780e+04 4.25398e+05 2.98522e+02 -3.71838e+01 Constr. rmsd 3.14755e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13462999 vol min/aver 0.327! load imb.: force 13.1% pme mesh/force 1.060 Step Time 13463000 26926.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63531e+03 2.44387e+04 1.80905e+04 1.84162e+02 3.54271e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59187e+04 -2.48811e+03 -2.58370e+05 6.31450e+02 -1.43417e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56765e+04 -8.77401e+04 4.25354e+05 2.98013e+02 -6.24719e+02 Constr. rmsd 2.96320e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13463999 vol min/aver 0.328! load imb.: force 8.9% pme mesh/force 1.079 Step Time 13464000 26928.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46589e+03 2.42747e+04 1.79946e+04 1.78984e+02 3.47771e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58988e+04 -2.68393e+03 -2.58214e+05 5.90647e+02 -1.44017e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60831e+04 -8.79340e+04 4.25401e+05 3.00189e+02 7.79810e+01 Constr. rmsd 3.07407e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13464999 vol min/aver 0.329! load imb.: force 10.7% pme mesh/force 1.072 Step Time 13465000 26930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44858e+03 2.43920e+04 1.80632e+04 1.91728e+02 3.42765e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59790e+04 -2.78151e+03 -2.57803e+05 6.02584e+02 -1.43480e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56527e+04 -8.78273e+04 4.25353e+05 2.97885e+02 -5.68591e+02 Constr. rmsd 3.07496e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13465999 vol min/aver 0.320! load imb.: force 9.5% pme mesh/force 1.123 Step Time 13466000 26932.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54787e+03 2.44852e+04 1.80843e+04 1.77080e+02 3.36687e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59264e+04 -2.26272e+03 -2.58560e+05 6.24363e+02 -1.43611e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59431e+04 -8.76676e+04 4.25419e+05 2.99440e+02 -5.84854e+02 Constr. rmsd 3.14543e-06 DD step 13466999 vol min/aver 0.320 load imb.: force 10.8% pme mesh/force 1.108 Step Time 13467000 26934.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40781e+03 2.41067e+04 1.79015e+04 2.29736e+02 3.49199e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60027e+04 -1.57081e+03 -2.59059e+05 6.25455e+02 -1.43864e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55093e+04 -8.83548e+04 4.25705e+05 2.97118e+02 4.35682e+02 Constr. rmsd 2.90795e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13467999 vol min/aver 0.325! load imb.: force 11.5% pme mesh/force 1.137 Step Time 13468000 26936.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47943e+03 2.43405e+04 1.82108e+04 2.20567e+02 3.38919e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57564e+04 -2.87946e+03 -2.58270e+05 6.37657e+02 -1.44115e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51596e+04 -8.89553e+04 4.25711e+05 2.95246e+02 -4.46887e+02 Constr. rmsd 3.03156e-06 DD step 13468999 vol min/aver 0.329 load imb.: force 12.3% pme mesh/force 1.110 Step Time 13469000 26938.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50526e+03 2.46404e+04 1.79874e+04 2.20912e+02 3.34116e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56665e+04 -2.28820e+03 -2.58687e+05 6.13084e+02 -1.44001e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53789e+04 -8.86220e+04 4.25630e+05 2.96420e+02 1.53531e+02 Constr. rmsd 3.00510e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13469999 vol min/aver 0.343! load imb.: force 11.2% pme mesh/force 1.119 Step Time 13470000 26940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58922e+03 2.44835e+04 1.79216e+04 2.14757e+02 3.46412e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58252e+04 -1.85650e+03 -2.59020e+05 6.57539e+02 -1.43720e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53983e+04 -8.83221e+04 4.25662e+05 2.96524e+02 1.79736e+02 Constr. rmsd 2.96394e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13470999 vol min/aver 0.332! load imb.: force 9.4% pme mesh/force 1.121 Step Time 13471000 26942.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66337e+03 2.45373e+04 1.78551e+04 2.07180e+02 3.54196e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59868e+04 -1.94708e+03 -2.59102e+05 6.03038e+02 -1.43655e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56814e+04 -8.79732e+04 4.25630e+05 2.98039e+02 3.35281e+02 Constr. rmsd 2.98222e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13471999 vol min/aver 0.323! load imb.: force 8.8% pme mesh/force 1.126 Step Time 13472000 26944.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46160e+03 2.44869e+04 1.78934e+04 2.20470e+02 3.44278e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60228e+04 -2.15255e+03 -2.58937e+05 5.97318e+02 -1.43965e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55953e+04 -8.83692e+04 4.25797e+05 2.97578e+02 3.66438e+02 Constr. rmsd 2.95601e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13472999 vol min/aver 0.339! load imb.: force 7.2% pme mesh/force 1.122 Step Time 13473000 26946.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55490e+03 2.47491e+04 1.80601e+04 2.34850e+02 3.34676e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60546e+04 -2.32631e+03 -2.58838e+05 6.25914e+02 -1.43538e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59230e+04 -8.76152e+04 4.25879e+05 2.99332e+02 -1.95815e+01 Constr. rmsd 3.02624e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13473999 vol min/aver 0.323! load imb.: force 13.3% pme mesh/force 1.075 Step Time 13474000 26948.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49839e+03 2.46827e+04 1.79294e+04 1.80566e+02 3.46274e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60690e+04 -2.02096e+03 -2.59365e+05 6.13976e+02 -1.43949e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57838e+04 -8.81655e+04 4.26032e+05 2.98587e+02 2.19769e+02 Constr. rmsd 3.09033e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13474999 vol min/aver 0.338! load imb.: force 10.0% pme mesh/force 1.132 Step Time 13475000 26950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66687e+03 2.47799e+04 1.78851e+04 1.76978e+02 3.31464e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58562e+04 -2.15142e+03 -2.58808e+05 6.40844e+02 -1.43639e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55904e+04 -8.80485e+04 4.26022e+05 2.97552e+02 1.19512e+02 Constr. rmsd 2.99800e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13475999 vol min/aver 0.344! load imb.: force 10.9% pme mesh/force 1.091 Step Time 13476000 26952.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39115e+03 2.45215e+04 1.80889e+04 1.64037e+02 3.38179e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58683e+04 -2.53638e+03 -2.58479e+05 6.13659e+02 -1.43986e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45841e+04 -8.94015e+04 4.26058e+05 2.92165e+02 3.61272e+02 Constr. rmsd 3.01430e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13476999 vol min/aver 0.343! load imb.: force 10.5% pme mesh/force 1.124 Step Time 13477000 26954.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35507e+03 2.42536e+04 1.80804e+04 1.95987e+02 3.49048e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59644e+04 -2.27247e+03 -2.59171e+05 6.75290e+02 -1.44428e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49189e+04 -8.95096e+04 4.26121e+05 2.93957e+02 -8.13297e+01 Constr. rmsd 3.01070e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13477999 vol min/aver 0.332! load imb.: force 9.5% pme mesh/force 1.089 Step Time 13478000 26956.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48397e+03 2.43803e+04 1.79313e+04 1.96942e+02 3.40358e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60909e+04 -1.86313e+03 -2.59820e+05 6.37191e+02 -1.44559e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48115e+04 -8.97473e+04 4.26184e+05 2.93383e+02 3.86838e+01 Constr. rmsd 3.06586e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13478999 vol min/aver 0.348! load imb.: force 13.0% pme mesh/force 1.099 Step Time 13479000 26958.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38316e+03 2.46108e+04 1.80819e+04 2.08200e+02 3.52464e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58914e+04 -2.40127e+03 -2.59024e+05 6.19290e+02 -1.44106e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54581e+04 -8.86481e+04 4.26166e+05 2.96844e+02 2.02093e+02 Constr. rmsd 3.07483e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13479999 vol min/aver 0.328! load imb.: force 10.9% pme mesh/force 1.117 Step Time 13480000 26960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.73735e+03 2.46975e+04 1.78952e+04 1.83087e+02 3.34627e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58616e+04 -2.12822e+03 -2.59417e+05 6.04916e+02 -1.44220e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46699e+04 -8.95497e+04 4.26265e+05 2.92624e+02 -4.36133e+02 Constr. rmsd 2.97670e-06 DD step 13480999 vol min/aver 0.320 load imb.: force 8.0% pme mesh/force 1.120 Step Time 13481000 26962.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49763e+03 2.43987e+04 1.80161e+04 1.90395e+02 3.42292e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59381e+04 -2.18251e+03 -2.59470e+05 6.63794e+02 -1.44524e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52656e+04 -8.92589e+04 4.26209e+05 2.95814e+02 -5.32870e+01 Constr. rmsd 3.05688e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13481999 vol min/aver 0.322! load imb.: force 12.5% pme mesh/force 1.130 Step Time 13482000 26964.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48717e+03 2.43859e+04 1.82199e+04 1.52569e+02 3.47747e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61436e+04 -1.48654e+03 -2.60397e+05 6.31166e+02 -1.44385e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57030e+04 -8.86824e+04 4.26379e+05 2.98154e+02 3.18979e+02 Constr. rmsd 3.02195e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13482999 vol min/aver 0.305! load imb.: force 10.5% pme mesh/force 1.102 Step Time 13483000 26966.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38663e+03 2.40699e+04 1.79926e+04 2.15406e+02 3.45514e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59658e+04 -1.89362e+03 -2.59895e+05 6.15169e+02 -1.45088e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51483e+04 -8.99395e+04 4.26298e+05 2.95185e+02 6.36903e+01 Constr. rmsd 3.02513e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13483999 vol min/aver 0.274! load imb.: force 9.9% pme mesh/force 1.134 Step Time 13484000 26968.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43545e+03 2.48362e+04 1.80232e+04 1.74387e+02 3.40803e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58749e+04 -2.58067e+03 -2.58758e+05 6.03500e+02 -1.43983e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56490e+04 -8.83344e+04 4.26395e+05 2.97865e+02 2.34905e+02 Constr. rmsd 3.01094e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13484999 vol min/aver 0.271! load imb.: force 12.0% pme mesh/force 1.137 Step Time 13485000 26970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64176e+03 2.41721e+04 1.79236e+04 1.45263e+02 3.45766e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61007e+04 -2.50977e+03 -2.58382e+05 6.54579e+02 -1.43797e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55043e+04 -8.82922e+04 4.26449e+05 2.97091e+02 3.25078e+01 Constr. rmsd 3.03863e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13485999 vol min/aver 0.268! load imb.: force 14.0% pme mesh/force 1.066 Step Time 13486000 26972.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36097e+03 2.42102e+04 1.79925e+04 2.10839e+02 3.49999e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61318e+04 -2.39810e+03 -2.58795e+05 6.37626e+02 -1.44149e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54807e+04 -8.86687e+04 4.26396e+05 2.96965e+02 1.14774e+01 Constr. rmsd 2.98575e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13486999 vol min/aver 0.287! load imb.: force 11.5% pme mesh/force 1.092 Step Time 13487000 26974.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51894e+03 2.43993e+04 1.81958e+04 1.94210e+02 3.39752e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59681e+04 -2.63665e+03 -2.59024e+05 6.07439e+02 -1.44379e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55082e+04 -8.88712e+04 4.26422e+05 2.97112e+02 -9.22969e+01 Constr. rmsd 2.99463e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13487999 vol min/aver 0.298! load imb.: force 11.9% pme mesh/force 1.156 Step Time 13488000 26976.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53948e+03 2.46715e+04 1.82084e+04 2.06013e+02 3.46455e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61400e+04 -2.35960e+03 -2.58230e+05 6.20903e+02 -1.42739e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54305e+04 -8.73085e+04 4.26444e+05 2.96696e+02 -2.46988e+02 Constr. rmsd 3.01624e-06 DD step 13488999 vol min/aver 0.306 load imb.: force 10.7% pme mesh/force 1.106 Step Time 13489000 26978.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66120e+03 2.40226e+04 1.81490e+04 1.99231e+02 3.40745e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61410e+04 -1.94604e+03 -2.59029e+05 6.05810e+02 -1.43789e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57175e+04 -8.80718e+04 4.26465e+05 2.98232e+02 1.20676e+01 Constr. rmsd 3.16030e-06 DD step 13489999 vol min/aver 0.341 load imb.: force 11.6% pme mesh/force 1.120 Step Time 13490000 26980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54655e+03 2.49653e+04 1.79197e+04 1.76727e+02 3.37720e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61647e+04 -2.46439e+03 -2.58450e+05 5.97872e+02 -1.43167e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56112e+04 -8.75555e+04 4.26457e+05 2.97663e+02 -1.00826e+02 Constr. rmsd 3.07396e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13490999 vol min/aver 0.334! load imb.: force 11.4% pme mesh/force 1.079 Step Time 13491000 26982.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64830e+03 2.47437e+04 1.79481e+04 1.45355e+02 3.37762e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60590e+04 -2.57623e+03 -2.58582e+05 5.99939e+02 -1.43637e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56212e+04 -8.80154e+04 4.26451e+05 2.97716e+02 -5.34745e+02 Constr. rmsd 2.95950e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13491999 vol min/aver 0.340! load imb.: force 10.5% pme mesh/force 1.090 Step Time 13492000 26984.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66406e+03 2.47452e+04 1.80012e+04 1.67826e+02 3.37834e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61082e+04 -2.33117e+03 -2.58669e+05 6.04092e+02 -1.43331e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53407e+04 -8.79902e+04 4.26512e+05 2.96215e+02 -5.40602e+00 Constr. rmsd 3.11905e-06 DD step 13492999 vol min/aver 0.328 load imb.: force 11.9% pme mesh/force 1.055 Step Time 13493000 26986.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49201e+03 2.44107e+04 1.78155e+04 1.80997e+02 3.41956e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62546e+04 -2.42535e+03 -2.59076e+05 6.54559e+02 -1.44274e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50996e+04 -8.91742e+04 4.26519e+05 2.94924e+02 -1.99512e+02 Constr. rmsd 3.02648e-06 DD step 13493999 vol min/aver 0.337 load imb.: force 9.6% pme mesh/force 1.105 Step Time 13494000 26988.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48074e+03 2.42799e+04 1.79912e+04 1.98012e+02 3.43869e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60365e+04 -2.39695e+03 -2.59157e+05 6.19806e+02 -1.44509e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55604e+04 -8.89486e+04 4.26550e+05 2.97391e+02 -4.12627e+02 Constr. rmsd 2.97591e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13494999 vol min/aver 0.326! load imb.: force 11.3% pme mesh/force 1.054 Step Time 13495000 26990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50160e+03 2.42978e+04 1.78121e+04 1.73997e+02 3.43166e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60788e+04 -1.72956e+03 -2.60012e+05 6.02709e+02 -1.44843e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53026e+04 -8.95401e+04 4.26555e+05 2.96012e+02 3.95775e+02 Constr. rmsd 3.12421e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13495999 vol min/aver 0.322! load imb.: force 9.8% pme mesh/force 1.096 Step Time 13496000 26992.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48906e+03 2.45109e+04 1.79126e+04 1.59165e+02 3.40891e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59841e+04 -2.35000e+03 -2.59215e+05 6.55669e+02 -1.44445e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51849e+04 -8.92596e+04 4.26641e+05 2.95381e+02 -6.35320e+02 Constr. rmsd 2.95657e-06 DD step 13496999 vol min/aver 0.337 load imb.: force 14.0% pme mesh/force 1.098 Step Time 13497000 26994.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39929e+03 2.46372e+04 1.77972e+04 1.92960e+02 3.37590e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61303e+04 -1.86601e+03 -2.59024e+05 6.35361e+02 -1.43722e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52947e+04 -8.84272e+04 4.26743e+05 2.95969e+02 3.31877e+01 Constr. rmsd 2.90663e-06 DD step 13497999 vol min/aver 0.329 load imb.: force 10.4% pme mesh/force 1.103 Step Time 13498000 26996.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53371e+03 2.46390e+04 1.78638e+04 1.70086e+02 3.44261e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60572e+04 -2.64846e+03 -2.58097e+05 6.29722e+02 -1.43409e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57510e+04 -8.76581e+04 4.26707e+05 2.98411e+02 -5.84575e+01 Constr. rmsd 3.08044e-06 DD step 13498999 vol min/aver 0.332 load imb.: force 10.8% pme mesh/force 1.106 Step Time 13499000 26998.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40667e+03 2.46487e+04 1.79095e+04 1.77542e+02 3.39114e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60702e+04 -2.15521e+03 -2.58796e+05 6.25276e+02 -1.43722e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50624e+04 -8.86594e+04 4.26776e+05 2.94726e+02 1.49032e+02 Constr. rmsd 3.12875e-06 DD step 13499999 vol min/aver 0.330 load imb.: force 8.9% pme mesh/force 1.112 Step Time 13500000 27000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59526e+03 2.41187e+04 1.78737e+04 1.72136e+02 3.40096e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60034e+04 -1.85115e+03 -2.59325e+05 6.08920e+02 -1.44403e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48487e+04 -8.95547e+04 4.26881e+05 2.93582e+02 1.69888e+01 Constr. rmsd 2.86492e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13500999 vol min/aver 0.351! load imb.: force 12.3% pme mesh/force 1.098 Step Time 13501000 27002.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55612e+03 2.45443e+04 1.81274e+04 2.01818e+02 3.50917e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60727e+04 -2.56092e+03 -2.58951e+05 5.99222e+02 -1.43901e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55125e+04 -8.83882e+04 4.27056e+05 2.97135e+02 9.41588e+01 Constr. rmsd 2.88460e-06 DD step 13501999 vol min/aver 0.323 load imb.: force 11.3% pme mesh/force 1.103 Step Time 13502000 27004.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52552e+03 2.45992e+04 1.79449e+04 1.97806e+02 3.38916e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59734e+04 -1.94817e+03 -2.58698e+05 6.32464e+02 -1.43384e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53529e+04 -8.80309e+04 4.26975e+05 2.96280e+02 6.69314e+01 Constr. rmsd 2.99887e-06 DD step 13502999 vol min/aver 0.330 load imb.: force 11.1% pme mesh/force 1.110 Step Time 13503000 27006.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53990e+03 2.45596e+04 1.79584e+04 1.83467e+02 3.39720e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60712e+04 -2.45225e+03 -2.58140e+05 6.44165e+02 -1.43238e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59508e+04 -8.72872e+04 4.26993e+05 2.99481e+02 1.30005e+02 Constr. rmsd 3.02171e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13503999 vol min/aver 0.323! load imb.: force 7.8% pme mesh/force 1.139 Step Time 13504000 27008.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49379e+03 2.39650e+04 1.80711e+04 2.12264e+02 3.42065e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59849e+04 -1.89058e+03 -2.59123e+05 6.28164e+02 -1.44238e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51538e+04 -8.90842e+04 4.26980e+05 2.95215e+02 7.20488e+01 Constr. rmsd 3.04290e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 13504999 vol min/aver 0.337! load imb.: force 8.2% pme mesh/force 1.102 Step Time 13505000 27010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30087e+03 2.46071e+04 1.79950e+04 2.02548e+02 3.34689e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59353e+04 -2.51589e+03 -2.59042e+05 6.22102e+02 -1.44548e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55473e+04 -8.90010e+04 4.27118e+05 2.97321e+02 -1.40812e+02 Constr. rmsd 3.01825e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 13505999 vol min/aver 0.344! load imb.: force 12.1% pme mesh/force 1.124 Step Time 13506000 27012.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46976e+03 2.42710e+04 1.79592e+04 1.90084e+02 3.54205e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64736e+04 -2.10501e+03 -2.59385e+05 6.16879e+02 -1.43967e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55287e+04 -8.84386e+04 4.27067e+05 2.97222e+02 8.58828e+01 Constr. rmsd 2.96341e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13506999 vol min/aver 0.318! load imb.: force 12.2% pme mesh/force 1.123 Step Time 13507000 27014.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42576e+03 2.47291e+04 1.81131e+04 2.07514e+02 3.54075e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62835e+04 -1.93150e+03 -2.59073e+05 6.42039e+02 -1.43063e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61568e+04 -8.69063e+04 4.27138e+05 3.00584e+02 3.81099e+02 Constr. rmsd 2.96161e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13507999 vol min/aver 0.329! load imb.: force 11.6% pme mesh/force 1.136 Step Time 13508000 27016.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68563e+03 2.43664e+04 1.79643e+04 1.74532e+02 3.55056e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63920e+04 -2.19875e+03 -2.58738e+05 5.89511e+02 -1.43213e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51504e+04 -8.80628e+04 4.27087e+05 2.95197e+02 -5.73433e+02 Constr. rmsd 2.95626e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13508999 vol min/aver 0.343! load imb.: force 10.2% pme mesh/force 1.121 Step Time 13509000 27018.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53300e+03 2.44728e+04 1.80641e+04 1.93137e+02 3.42495e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65942e+04 -2.11394e+03 -2.59439e+05 6.46582e+02 -1.43624e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61935e+04 -8.74306e+04 4.27176e+05 3.00780e+02 -8.06745e+01 Constr. rmsd 3.13048e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 13509999 vol min/aver 0.347! load imb.: force 12.7% pme mesh/force 1.092 Step Time 13510000 27020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43325e+03 2.42644e+04 1.78799e+04 1.99019e+02 3.40332e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63994e+04 -2.16433e+03 -2.59280e+05 6.46964e+02 -1.44218e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51931e+04 -8.90250e+04 4.27268e+05 2.95425e+02 -1.20111e+02 Constr. rmsd 2.96798e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 13510999 vol min/aver 0.341! load imb.: force 11.2% pme mesh/force 1.117 Step Time 13511000 27022.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39688e+03 2.44430e+04 1.79526e+04 2.09572e+02 3.34400e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63417e+04 -2.47276e+03 -2.58858e+05 5.96867e+02 -1.44046e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54724e+04 -8.85733e+04 4.27437e+05 2.96920e+02 -1.77564e+02 Constr. rmsd 3.16327e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 13511999 vol min/aver 0.319! load imb.: force 10.2% pme mesh/force 1.095 Step Time 13512000 27024.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43059e+03 2.38944e+04 1.79758e+04 1.89093e+02 3.34043e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61058e+04 -2.53576e+03 -2.59295e+05 5.91338e+02 -1.45303e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53555e+04 -8.99477e+04 4.27497e+05 2.96295e+02 -1.77120e+02 Constr. rmsd 2.94084e-06 DD step 13512999 vol min/aver 0.325 load imb.: force 9.9% pme mesh/force 1.102 Step Time 13513000 27026.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47084e+03 2.43871e+04 1.78235e+04 1.50413e+02 3.46844e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61779e+04 -2.77254e+03 -2.58670e+05 6.23433e+02 -1.44341e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50214e+04 -8.93195e+04 4.27548e+05 2.94506e+02 -1.77197e+02 Constr. rmsd 2.87729e-06 DD step 13513999 vol min/aver 0.334 load imb.: force 11.5% pme mesh/force 1.085 Step Time 13514000 27028.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67605e+03 2.46645e+04 1.77583e+04 1.91005e+02 3.27785e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61242e+04 -2.70427e+03 -2.58210e+05 6.14686e+02 -1.43608e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51531e+04 -8.84546e+04 4.27573e+05 2.95211e+02 -4.93491e+02 Constr. rmsd 2.98259e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 13514999 vol min/aver 0.331! load imb.: force 11.1% pme mesh/force 1.087 Step Time 13515000 27030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49713e+03 2.46276e+04 1.79429e+04 2.15504e+02 3.47746e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60965e+04 -1.76194e+03 -2.59458e+05 6.06516e+02 -1.43757e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54586e+04 -8.82980e+04 4.27617e+05 2.96846e+02 -1.58723e+02 Constr. rmsd 2.84909e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 13515999 vol min/aver 0.343! load imb.: force 8.6% pme mesh/force 1.117 Step Time 13516000 27032.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48109e+03 2.45118e+04 1.77707e+04 2.18100e+02 3.26626e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58570e+04 -1.27960e+03 -2.59957e+05 6.45737e+02 -1.44486e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57591e+04 -8.87266e+04 4.27428e+05 2.98455e+02 2.79244e+02 Constr. rmsd 3.07450e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13516999 vol min/aver 0.352! load imb.: force 10.2% pme mesh/force 1.101 Step Time 13517000 27034.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41987e+03 2.42402e+04 1.78713e+04 1.87981e+02 3.33491e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61039e+04 -2.66421e+03 -2.58767e+05 6.28027e+02 -1.44645e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58665e+04 -8.87786e+04 4.27373e+05 2.99029e+02 -7.23115e+02 Constr. rmsd 3.02528e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 13517999 vol min/aver 0.349! load imb.: force 10.9% pme mesh/force 1.097 Step Time 13518000 27036.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57589e+03 2.47108e+04 1.79729e+04 1.87541e+02 3.38279e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63890e+04 -2.26497e+03 -2.58712e+05 5.68692e+02 -1.43189e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57876e+04 -8.74017e+04 4.27468e+05 2.98607e+02 -3.16050e+02 Constr. rmsd 3.13476e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 13518999 vol min/aver 0.339! load imb.: force 12.5% pme mesh/force 1.127 Step Time 13519000 27038.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42049e+03 2.44733e+04 1.81352e+04 1.37767e+02 3.49262e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64837e+04 -2.40635e+03 -2.58480e+05 6.40721e+02 -1.43103e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60259e+04 -8.70766e+04 4.27549e+05 2.99883e+02 -1.63399e+02 Constr. rmsd 3.16591e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13519999 vol min/aver 0.342! load imb.: force 10.1% pme mesh/force 1.079 Step Time 13520000 27040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49127e+03 2.43561e+04 1.80225e+04 1.82138e+02 3.51693e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64151e+04 -2.24554e+03 -2.58924e+05 6.51108e+02 -1.43534e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47947e+04 -8.87394e+04 4.27683e+05 2.93293e+02 3.50077e+02 Constr. rmsd 2.88871e-06 DD step 13520999 vol min/aver 0.325 load imb.: force 8.7% pme mesh/force 1.128 Step Time 13521000 27042.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49118e+03 2.39894e+04 1.78845e+04 1.94297e+02 3.39895e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63162e+04 -2.21350e+03 -2.58920e+05 6.41219e+02 -1.44217e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49952e+04 -8.92222e+04 4.27618e+05 2.94366e+02 -1.16322e+01 Constr. rmsd 3.02064e-06 DD step 13521999 vol min/aver 0.351 load imb.: force 8.0% pme mesh/force 1.139 Step Time 13522000 27044.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48897e+03 2.46138e+04 1.79091e+04 1.98004e+02 3.42789e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60267e+04 -2.16150e+03 -2.59115e+05 6.36175e+02 -1.43976e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52553e+04 -8.87205e+04 4.27774e+05 2.95758e+02 -7.08954e+01 Constr. rmsd 2.98172e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 13522999 vol min/aver 0.338! load imb.: force 8.9% pme mesh/force 1.127 Step Time 13523000 27046.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36816e+03 2.49044e+04 1.78559e+04 1.74508e+02 3.36593e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63578e+04 -2.59040e+03 -2.58384e+05 6.18176e+02 -1.43330e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57118e+04 -8.76180e+04 4.27838e+05 2.98202e+02 -7.12751e+01 Constr. rmsd 3.04640e-06 DD step 13523999 vol min/aver 0.359 load imb.: force 8.8% pme mesh/force 1.083 Step Time 13524000 27048.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56521e+03 2.47835e+04 1.78823e+04 1.90859e+02 3.42477e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62911e+04 -2.74838e+03 -2.58885e+05 5.72521e+02 -1.43923e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56327e+04 -8.82905e+04 4.27953e+05 2.97778e+02 -3.82974e+02 Constr. rmsd 3.08091e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13524999 vol min/aver 0.340! load imb.: force 10.5% pme mesh/force 1.097 Step Time 13525000 27050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47919e+03 2.42234e+04 1.78908e+04 1.74956e+02 3.54557e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64273e+04 -2.14894e+03 -2.60087e+05 6.50079e+02 -1.44844e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59626e+04 -8.88818e+04 4.28039e+05 2.99544e+02 5.34362e+02 Constr. rmsd 3.05097e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13525999 vol min/aver 0.338! load imb.: force 17.1% pme mesh/force 1.167 Step Time 13526000 27052.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40367e+03 2.42750e+04 1.78829e+04 1.80231e+02 3.52190e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64048e+04 -1.81062e+03 -2.59571e+05 6.40018e+02 -1.44073e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53024e+04 -8.87703e+04 4.28011e+05 2.96010e+02 6.00571e+02 Constr. rmsd 3.02616e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13526999 vol min/aver 0.348! load imb.: force 12.2% pme mesh/force 1.088 Step Time 13527000 27054.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54187e+03 2.47076e+04 1.82121e+04 2.25523e+02 3.33882e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60554e+04 -1.84118e+03 -2.59431e+05 5.93274e+02 -1.43598e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52051e+04 -8.83926e+04 4.28064e+05 2.95489e+02 9.19504e+01 Constr. rmsd 3.07319e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13527999 vol min/aver 0.344! load imb.: force 10.5% pme mesh/force 1.060 Step Time 13528000 27056.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51780e+03 2.47795e+04 1.79224e+04 1.91622e+02 3.29943e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61637e+04 -2.57979e+03 -2.58491e+05 6.13504e+02 -1.43583e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59171e+04 -8.76654e+04 4.28065e+05 2.99301e+02 -3.01024e+01 Constr. rmsd 3.10208e-06 DD step 13528999 vol min/aver 0.344 load imb.: force 10.2% pme mesh/force 1.121 Step Time 13529000 27058.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62289e+03 2.44733e+04 1.79657e+04 1.36085e+02 3.33831e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63404e+04 -3.09730e+03 -2.58648e+05 6.11108e+02 -1.44258e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57182e+04 -8.85393e+04 4.28175e+05 2.98236e+02 -5.29651e+02 Constr. rmsd 3.14623e-06 DD step 13529999 vol min/aver 0.333 load imb.: force 12.6% pme mesh/force 1.067 Step Time 13530000 27060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.84748e+03 2.45625e+04 1.79078e+04 1.60829e+02 3.33521e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60307e+04 -2.58584e+03 -2.59011e+05 6.58573e+02 -1.44093e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57010e+04 -8.83925e+04 4.28292e+05 2.98144e+02 -4.10651e+02 Constr. rmsd 3.06181e-06 DD step 13530999 vol min/aver 0.331 load imb.: force 9.9% pme mesh/force 1.088 Step Time 13531000 27062.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36671e+03 2.43656e+04 1.80543e+04 1.92694e+02 3.40386e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62442e+04 -3.02127e+03 -2.58288e+05 6.43108e+02 -1.44039e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52982e+04 -8.87405e+04 4.28243e+05 2.95988e+02 6.05984e+01 Constr. rmsd 3.03629e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13531999 vol min/aver 0.329! load imb.: force 8.8% pme mesh/force 1.116 Step Time 13532000 27064.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37892e+03 2.39613e+04 1.80326e+04 1.78545e+02 3.43013e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61920e+04 -2.26305e+03 -2.59235e+05 6.06648e+02 -1.44718e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50347e+04 -8.96835e+04 4.28326e+05 2.94577e+02 2.05493e+02 Constr. rmsd 2.97976e-06 DD step 13532999 vol min/aver 0.325 load imb.: force 9.1% pme mesh/force 1.084 Step Time 13533000 27066.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47734e+03 2.40245e+04 1.80463e+04 1.64974e+02 3.48137e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61259e+04 -2.63759e+03 -2.58469e+05 6.20087e+02 -1.44166e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50884e+04 -8.90781e+04 4.28360e+05 2.94865e+02 -1.47053e+01 Constr. rmsd 3.14977e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13533999 vol min/aver 0.316! load imb.: force 13.3% pme mesh/force 1.079 Step Time 13534000 27068.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67181e+03 2.40475e+04 1.79031e+04 1.79432e+02 3.37309e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60034e+04 -2.26543e+03 -2.58809e+05 6.20789e+02 -1.44275e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53797e+04 -8.88955e+04 4.28545e+05 2.96424e+02 -6.94623e+01 Constr. rmsd 2.87205e-06 DD step 13534999 vol min/aver 0.323 load imb.: force 13.1% pme mesh/force 1.111 Step Time 13535000 27070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42838e+03 2.43858e+04 1.80390e+04 1.98135e+02 3.47682e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61691e+04 -2.40253e+03 -2.58537e+05 6.39203e+02 -1.43603e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55474e+04 -8.80560e+04 4.28356e+05 2.97322e+02 1.63732e+02 Constr. rmsd 3.10607e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13535999 vol min/aver 0.323! load imb.: force 10.9% pme mesh/force 1.091 Step Time 13536000 27072.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56642e+03 2.42439e+04 1.79666e+04 1.80731e+02 3.52732e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61184e+04 -1.70386e+03 -2.59798e+05 6.09436e+02 -1.44289e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49816e+04 -8.93070e+04 4.28332e+05 2.94293e+02 -2.99304e+02 Constr. rmsd 2.90305e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13536999 vol min/aver 0.336! load imb.: force 10.2% pme mesh/force 1.123 Step Time 13537000 27074.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45878e+03 2.45030e+04 1.79696e+04 1.90248e+02 3.35596e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59381e+04 -2.84878e+03 -2.58631e+05 6.35385e+02 -1.44428e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44010e+04 -9.00274e+04 4.28265e+05 2.91185e+02 -4.50948e+02 Constr. rmsd 2.87324e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13537999 vol min/aver 0.335! load imb.: force 9.8% pme mesh/force 1.106 Step Time 13538000 27076.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46444e+03 2.47338e+04 1.78295e+04 2.00698e+02 3.31930e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61762e+04 -2.01383e+03 -2.59757e+05 6.32980e+02 -1.44413e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53386e+04 -8.90747e+04 4.28299e+05 2.96204e+02 -8.44573e+01 Constr. rmsd 3.05964e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13538999 vol min/aver 0.323! load imb.: force 8.0% pme mesh/force 1.163 Step Time 13539000 27078.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58112e+03 2.42464e+04 1.80200e+04 2.01110e+02 3.42180e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60325e+04 -2.41844e+03 -2.59002e+05 5.93052e+02 -1.44325e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49004e+04 -8.94243e+04 4.28436e+05 2.93858e+02 -3.69376e+02 Constr. rmsd 3.11303e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13539999 vol min/aver 0.346! load imb.: force 11.1% pme mesh/force 1.157 Step Time 13540000 27080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41565e+03 2.46227e+04 1.79853e+04 2.15502e+02 3.43496e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62398e+04 -2.23964e+03 -2.59480e+05 6.07240e+02 -1.44198e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55605e+04 -8.86378e+04 4.28518e+05 2.97392e+02 4.08811e+02 Constr. rmsd 3.09147e-06 DD step 13540999 vol min/aver 0.342 load imb.: force 12.7% pme mesh/force 1.144 Step Time 13541000 27082.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42381e+03 2.48569e+04 1.80677e+04 2.14752e+02 3.51218e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59854e+04 -3.11758e+03 -2.57927e+05 6.24988e+02 -1.43359e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51899e+04 -8.81688e+04 4.28654e+05 2.95408e+02 -1.44676e+02 Constr. rmsd 3.02030e-06 DD step 13541999 vol min/aver 0.299 load imb.: force 7.9% pme mesh/force 1.099 Step Time 13542000 27084.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50788e+03 2.43934e+04 1.78303e+04 2.26545e+02 3.27437e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59370e+04 -2.16255e+03 -2.59060e+05 6.05076e+02 -1.44448e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58582e+04 -8.85900e+04 4.28700e+05 2.98985e+02 3.10590e+00 Constr. rmsd 3.00282e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13542999 vol min/aver 0.275! load imb.: force 11.7% pme mesh/force 1.122 Step Time 13543000 27086.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37036e+03 2.41932e+04 1.79758e+04 1.96197e+02 3.41266e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60672e+04 -2.64834e+03 -2.58269e+05 6.34424e+02 -1.44067e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51091e+04 -8.89580e+04 4.28554e+05 2.94975e+02 -8.27855e+00 Constr. rmsd 2.90952e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13543999 vol min/aver 0.269! load imb.: force 8.0% pme mesh/force 1.143 Step Time 13544000 27088.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58055e+03 2.41615e+04 1.78775e+04 1.60757e+02 3.33711e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60738e+04 -1.65794e+03 -2.59574e+05 6.16116e+02 -1.44424e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47918e+04 -8.96325e+04 4.28576e+05 2.93277e+02 3.25004e+02 Constr. rmsd 3.00139e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13544999 vol min/aver 0.269! load imb.: force 8.8% pme mesh/force 1.118 Step Time 13545000 27090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55983e+03 2.42862e+04 1.79178e+04 1.93111e+02 3.34168e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61302e+04 -2.14383e+03 -2.59087e+05 5.93657e+02 -1.44208e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55731e+04 -8.86352e+04 4.28635e+05 2.97459e+02 -1.98006e+02 Constr. rmsd 2.89430e-06 DD step 13545999 vol min/aver 0.280 load imb.: force 10.7% pme mesh/force 1.168 Step Time 13546000 27092.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44667e+03 2.43228e+04 1.79214e+04 1.73356e+02 3.39265e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60577e+04 -2.01911e+03 -2.59930e+05 6.18856e+02 -1.45016e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53413e+04 -8.96742e+04 4.28790e+05 2.96218e+02 4.22759e+02 Constr. rmsd 2.83406e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13546999 vol min/aver 0.302! load imb.: force 9.7% pme mesh/force 1.115 Step Time 13547000 27094.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43029e+03 2.42293e+04 1.80484e+04 1.81585e+02 3.44085e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61187e+04 -1.93494e+03 -2.59975e+05 6.29713e+02 -1.44831e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49409e+04 -8.98902e+04 4.28916e+05 2.94075e+02 -1.55723e+02 Constr. rmsd 2.96531e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13547999 vol min/aver 0.299! load imb.: force 8.7% pme mesh/force 1.102 Step Time 13548000 27096.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47346e+03 2.41439e+04 1.79973e+04 2.07692e+02 3.34518e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60230e+04 -2.42226e+03 -2.59161e+05 6.75942e+02 -1.44717e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49812e+04 -8.97358e+04 4.28892e+05 2.94291e+02 5.99963e+01 Constr. rmsd 2.88528e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 13548999 vol min/aver 0.293! load imb.: force 9.8% pme mesh/force 1.118 Step Time 13549000 27098.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.73895e+03 2.42179e+04 1.78720e+04 1.98635e+02 3.43376e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60295e+04 -1.99468e+03 -2.59512e+05 6.01170e+02 -1.44415e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51825e+04 -8.92325e+04 4.28798e+05 2.95368e+02 5.44534e+02 Constr. rmsd 2.92642e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13549999 vol min/aver 0.299! load imb.: force 11.8% pme mesh/force 1.132 Step Time 13550000 27100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50658e+03 2.42516e+04 1.79881e+04 1.90236e+02 3.46726e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61640e+04 -2.67766e+03 -2.58460e+05 6.17457e+02 -1.43953e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49780e+04 -8.89745e+04 4.28811e+05 2.94274e+02 -3.54116e+02 Constr. rmsd 2.93495e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13550999 vol min/aver 0.306! load imb.: force 8.5% pme mesh/force 1.128 Step Time 13551000 27102.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48355e+03 2.45247e+04 1.78476e+04 1.60434e+02 3.34809e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63876e+04 -2.92942e+03 -2.58266e+05 6.41022e+02 -1.43803e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52449e+04 -8.85578e+04 4.28761e+05 2.95703e+02 -1.05130e+02 Constr. rmsd 3.00058e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13551999 vol min/aver 0.309! load imb.: force 9.4% pme mesh/force 1.109 Step Time 13552000 27104.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58442e+03 2.44413e+04 1.80147e+04 1.69039e+02 3.36756e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62150e+04 -2.93940e+03 -2.58114e+05 6.10432e+02 -1.43651e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52810e+04 -8.83702e+04 4.28908e+05 2.95896e+02 -3.12465e+02 Constr. rmsd 3.05965e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13552999 vol min/aver 0.319! load imb.: force 11.0% pme mesh/force 1.149 Step Time 13553000 27106.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41581e+03 2.43940e+04 1.80207e+04 1.90599e+02 3.46713e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63559e+04 -2.09234e+03 -2.59811e+05 6.32311e+02 -1.44426e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49229e+04 -8.95035e+04 4.28771e+05 2.93979e+02 -2.81853e+02 Constr. rmsd 2.92945e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13553999 vol min/aver 0.317! load imb.: force 19.2% pme mesh/force 1.072 Step Time 13554000 27108.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55178e+03 2.46031e+04 1.79465e+04 2.07448e+02 3.33024e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61795e+04 -2.64714e+03 -2.58132e+05 6.15224e+02 -1.43346e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49766e+04 -8.83690e+04 4.28713e+05 2.94266e+02 -1.55652e+02 Constr. rmsd 2.98428e-06 DD step 13554999 vol min/aver 0.311 load imb.: force 10.2% pme mesh/force 1.105 Step Time 13555000 27110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49039e+03 2.41865e+04 1.79134e+04 1.89867e+02 3.47375e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64700e+04 -2.39004e+03 -2.58786e+05 6.27020e+02 -1.43825e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55714e+04 -8.82539e+04 4.28928e+05 2.97450e+02 -3.27152e+02 Constr. rmsd 2.89357e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13555999 vol min/aver 0.318! load imb.: force 9.0% pme mesh/force 1.124 Step Time 13556000 27112.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61092e+03 2.44863e+04 1.79895e+04 1.95132e+02 3.40594e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63998e+04 -2.36914e+03 -2.58754e+05 6.04506e+02 -1.43431e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56996e+04 -8.77312e+04 4.28871e+05 2.98137e+02 -9.71125e+01 Constr. rmsd 3.02586e-06 DD step 13556999 vol min/aver 0.321 load imb.: force 7.8% pme mesh/force 1.144 Step Time 13557000 27114.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51498e+03 2.39336e+04 1.79204e+04 1.82386e+02 3.49121e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64053e+04 -1.78206e+03 -2.59564e+05 6.13967e+02 -1.44284e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57734e+04 -8.85110e+04 4.28793e+05 2.98531e+02 -1.86486e+02 Constr. rmsd 3.04870e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13557999 vol min/aver 0.335! load imb.: force 11.9% pme mesh/force 1.114 Step Time 13558000 27116.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58971e+03 2.42936e+04 1.79287e+04 1.60967e+02 3.51248e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65604e+04 -2.14143e+03 -2.59737e+05 6.59291e+02 -1.44173e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52284e+04 -8.89447e+04 4.28989e+05 2.95614e+02 -2.01372e+02 Constr. rmsd 2.85111e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13558999 vol min/aver 0.338! load imb.: force 13.7% pme mesh/force 1.120 Step Time 13559000 27118.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38349e+03 2.41849e+04 1.77859e+04 2.17361e+02 3.50898e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65989e+04 -2.06984e+03 -2.59507e+05 6.51501e+02 -1.44246e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52033e+04 -8.90425e+04 4.28956e+05 2.95480e+02 4.74376e+02 Constr. rmsd 2.86391e-06 DD step 13559999 vol min/aver 0.354 load imb.: force 11.3% pme mesh/force 1.109 Step Time 13560000 27120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43448e+03 2.44135e+04 1.81745e+04 1.73178e+02 3.36010e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62249e+04 -2.80925e+03 -2.58536e+05 6.51971e+02 -1.43913e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50782e+04 -8.88344e+04 4.28995e+05 2.94810e+02 -6.19760e+01 Constr. rmsd 2.91628e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13560999 vol min/aver 0.356! load imb.: force 10.7% pme mesh/force 1.089 Step Time 13561000 27122.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37874e+03 2.46750e+04 1.79396e+04 1.61469e+02 3.30950e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62015e+04 -2.00845e+03 -2.59527e+05 6.52659e+02 -1.44217e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51116e+04 -8.91055e+04 4.28911e+05 2.94989e+02 -4.07839e+02 Constr. rmsd 2.98872e-06 DD step 13561999 vol min/aver 0.349 load imb.: force 9.6% pme mesh/force 1.128 Step Time 13562000 27124.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32944e+03 2.42857e+04 1.80077e+04 1.58942e+02 3.36838e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61264e+04 -2.26878e+03 -2.59053e+05 6.27388e+02 -1.44418e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57281e+04 -8.86902e+04 4.28902e+05 2.98289e+02 -6.53472e+02 Constr. rmsd 3.15572e-06 DD step 13562999 vol min/aver 0.342 load imb.: force 11.6% pme mesh/force 1.069 Step Time 13563000 27126.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43589e+03 2.44219e+04 1.79375e+04 1.72311e+02 3.42435e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60363e+04 -1.22228e+03 -2.59653e+05 6.39459e+02 -1.43808e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53535e+04 -8.84544e+04 4.29026e+05 2.96284e+02 1.17459e+02 Constr. rmsd 2.99467e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13563999 vol min/aver 0.353! load imb.: force 11.8% pme mesh/force 1.095 Step Time 13564000 27128.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60369e+03 2.42173e+04 1.79204e+04 1.70222e+02 3.44192e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62212e+04 -1.66768e+03 -2.59845e+05 6.51220e+02 -1.44286e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53998e+04 -8.88864e+04 4.29145e+05 2.96531e+02 -7.06056e+01 Constr. rmsd 3.05227e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 13564999 vol min/aver 0.332! load imb.: force 10.3% pme mesh/force 1.133 Step Time 13565000 27130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68370e+03 2.40169e+04 1.80342e+04 1.75529e+02 3.44787e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62290e+04 -2.23206e+03 -2.59161e+05 6.16745e+02 -1.44189e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56087e+04 -8.85800e+04 4.29307e+05 2.97650e+02 -2.63317e+02 Constr. rmsd 2.96895e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 13565999 vol min/aver 0.326! load imb.: force 11.5% pme mesh/force 1.107 Step Time 13566000 27132.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43794e+03 2.44439e+04 1.79668e+04 1.52399e+02 3.44011e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62354e+04 -2.37630e+03 -2.58890e+05 6.32124e+02 -1.43957e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52126e+04 -8.87447e+04 4.29381e+05 2.95530e+02 -1.39161e+02 Constr. rmsd 3.00767e-06 DD step 13566999 vol min/aver 0.341 load imb.: force 9.2% pme mesh/force 1.126 Step Time 13567000 27134.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45924e+03 2.42691e+04 1.77589e+04 1.74154e+02 3.47447e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63448e+04 -2.19943e+03 -2.59023e+05 6.43397e+02 -1.44098e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54060e+04 -8.86924e+04 4.29452e+05 2.96565e+02 -3.81059e+01 Constr. rmsd 2.99912e-06 DD step 13567999 vol min/aver 0.338 load imb.: force 11.2% pme mesh/force 1.106 Step Time 13568000 27136.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42629e+03 2.45326e+04 1.80531e+04 2.05830e+02 3.43333e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61417e+04 -2.46760e+03 -2.58663e+05 6.83729e+02 -1.43654e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58906e+04 -8.77631e+04 4.29444e+05 2.99158e+02 -6.52338e+00 Constr. rmsd 3.02594e-06 DD step 13568999 vol min/aver 0.337 load imb.: force 13.8% pme mesh/force 1.096 Step Time 13569000 27138.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59965e+03 2.45246e+04 1.80337e+04 1.78015e+02 3.29359e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60514e+04 -1.85967e+03 -2.59420e+05 6.31062e+02 -1.43968e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59336e+04 -8.80339e+04 4.29594e+05 2.99389e+02 -2.25237e+02 Constr. rmsd 3.13970e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13569999 vol min/aver 0.351! load imb.: force 11.0% pme mesh/force 1.099 Step Time 13570000 27140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65265e+03 2.45981e+04 1.78470e+04 1.74924e+02 3.32783e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58137e+04 -2.31465e+03 -2.58448e+05 6.60283e+02 -1.43688e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56343e+04 -8.80540e+04 4.29533e+05 2.97787e+02 -1.92244e+02 Constr. rmsd 2.97382e-06 DD step 13570999 vol min/aver 0.340 load imb.: force 8.2% pme mesh/force 1.098 Step Time 13571000 27142.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42661e+03 2.41312e+04 1.79572e+04 2.03021e+02 3.53435e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61511e+04 -2.43703e+03 -2.58681e+05 5.81439e+02 -1.44134e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51520e+04 -8.89816e+04 4.29639e+05 2.95205e+02 1.66851e+01 Constr. rmsd 3.09700e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13571999 vol min/aver 0.346! load imb.: force 13.3% pme mesh/force 1.086 Step Time 13572000 27144.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40707e+03 2.45185e+04 1.79525e+04 1.70086e+02 3.47886e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61090e+04 -2.86487e+03 -2.58906e+05 6.42337e+02 -1.44492e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57053e+04 -8.87872e+04 4.29801e+05 2.98167e+02 -2.73532e+02 Constr. rmsd 2.93199e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13572999 vol min/aver 0.360! load imb.: force 11.2% pme mesh/force 1.107 Step Time 13573000 27146.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30884e+03 2.39861e+04 1.79900e+04 1.84720e+02 3.46247e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60628e+04 -2.68113e+03 -2.59000e+05 6.19777e+02 -1.45067e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57424e+04 -8.93245e+04 4.29833e+05 2.98366e+02 1.02641e+02 Constr. rmsd 2.98333e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13573999 vol min/aver 0.335! load imb.: force 8.8% pme mesh/force 1.082 Step Time 13574000 27148.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45307e+03 2.42127e+04 1.79639e+04 1.65073e+02 3.52455e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60239e+04 -2.47315e+03 -2.59319e+05 6.51785e+02 -1.44798e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51065e+04 -8.96912e+04 4.29791e+05 2.94961e+02 7.51424e+00 Constr. rmsd 3.03269e-06 DD step 13574999 vol min/aver 0.323 load imb.: force 10.1% pme mesh/force 1.121 Step Time 13575000 27150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44516e+03 2.39324e+04 1.79842e+04 2.23149e+02 3.40509e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62909e+04 -1.86454e+03 -2.58743e+05 6.40102e+02 -1.43686e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45841e+04 -8.91024e+04 4.29618e+05 2.92165e+02 3.30476e+02 Constr. rmsd 2.96788e-06 DD step 13575999 vol min/aver 0.327 load imb.: force 10.1% pme mesh/force 1.103 Step Time 13576000 27152.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35740e+03 2.41537e+04 1.80004e+04 2.02675e+02 3.51224e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61532e+04 -1.50024e+03 -2.59979e+05 6.33517e+02 -1.44465e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50404e+04 -8.94251e+04 4.29688e+05 2.94608e+02 1.90689e+02 Constr. rmsd 2.99217e-06 DD step 13576999 vol min/aver 0.329 load imb.: force 13.0% pme mesh/force 1.094 Step Time 13577000 27154.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38836e+03 2.45571e+04 1.82158e+04 2.08652e+02 3.37113e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59568e+04 -2.17641e+03 -2.59210e+05 6.41544e+02 -1.44047e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52902e+04 -8.87565e+04 4.29784e+05 2.95945e+02 -2.06871e+02 Constr. rmsd 2.90325e-06 DD step 13577999 vol min/aver 0.328 load imb.: force 9.1% pme mesh/force 1.077 Step Time 13578000 27156.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46965e+03 2.44751e+04 1.79562e+04 2.20850e+02 3.48784e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61884e+04 -2.87918e+03 -2.57566e+05 6.37459e+02 -1.43010e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60043e+04 -8.70055e+04 4.29817e+05 2.99767e+02 9.72184e+01 Constr. rmsd 3.06880e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13578999 vol min/aver 0.328! load imb.: force 11.1% pme mesh/force 1.089 Step Time 13579000 27158.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45017e+03 2.43872e+04 1.80384e+04 1.66807e+02 3.49591e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61445e+04 -2.21934e+03 -2.58663e+05 6.49871e+02 -1.43550e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56938e+04 -8.78559e+04 4.29927e+05 2.98105e+02 7.79443e+01 Constr. rmsd 3.08479e-06 DD step 13579999 vol min/aver 0.341 load imb.: force 9.6% pme mesh/force 1.105 Step Time 13580000 27160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53421e+03 2.44424e+04 1.80648e+04 1.62926e+02 3.38573e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60712e+04 -2.44406e+03 -2.58223e+05 6.73352e+02 -1.43332e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55384e+04 -8.77939e+04 4.29932e+05 2.97273e+02 2.13551e+02 Constr. rmsd 2.93634e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13580999 vol min/aver 0.342! load imb.: force 8.7% pme mesh/force 1.097 Step Time 13581000 27162.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54616e+03 2.41034e+04 1.79715e+04 2.31903e+02 3.50249e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60659e+04 -2.77571e+03 -2.58156e+05 6.24026e+02 -1.43887e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53899e+04 -8.84968e+04 4.30087e+05 2.96479e+02 -2.33812e+02 Constr. rmsd 2.90437e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13581999 vol min/aver 0.317! load imb.: force 12.4% pme mesh/force 1.096 Step Time 13582000 27164.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43358e+03 2.41624e+04 1.79852e+04 2.12324e+02 3.48997e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62999e+04 -2.43955e+03 -2.58521e+05 6.14759e+02 -1.43763e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52731e+04 -8.84899e+04 4.30237e+05 2.95853e+02 4.16707e+02 Constr. rmsd 3.03313e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13582999 vol min/aver 0.332! load imb.: force 10.4% pme mesh/force 1.103 Step Time 13583000 27166.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39903e+03 2.41340e+04 1.78715e+04 1.86462e+02 3.52909e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62509e+04 -1.71490e+03 -2.60052e+05 6.06356e+02 -1.44790e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54463e+04 -8.93434e+04 4.30215e+05 2.96780e+02 7.66428e+01 Constr. rmsd 3.01417e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13583999 vol min/aver 0.326! load imb.: force 11.7% pme mesh/force 1.067 Step Time 13584000 27168.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42696e+03 2.41181e+04 1.78550e+04 1.90510e+02 3.44752e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63759e+04 -1.89418e+03 -2.59875e+05 6.34001e+02 -1.44722e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50219e+04 -8.96997e+04 4.30172e+05 2.94509e+02 1.41759e+02 Constr. rmsd 2.90283e-06 DD step 13584999 vol min/aver 0.302 load imb.: force 9.8% pme mesh/force 1.097 Step Time 13585000 27170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56073e+03 2.45729e+04 1.79024e+04 2.32335e+02 3.38083e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59624e+04 -2.19655e+03 -2.58677e+05 6.48858e+02 -1.43613e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53487e+04 -8.82642e+04 4.30166e+05 2.96258e+02 -2.23892e+02 Constr. rmsd 3.04250e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13585999 vol min/aver 0.313! load imb.: force 12.2% pme mesh/force 1.085 Step Time 13586000 27172.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50002e+03 2.43163e+04 1.78503e+04 1.89803e+02 3.50062e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61958e+04 -1.81021e+03 -2.59115e+05 6.58104e+02 -1.43714e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47730e+04 -8.89415e+04 4.30151e+05 2.93176e+02 2.95444e+02 Constr. rmsd 2.96753e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13586999 vol min/aver 0.320! load imb.: force 9.8% pme mesh/force 1.083 Step Time 13587000 27174.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44863e+03 2.42169e+04 1.78793e+04 1.73650e+02 3.54940e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61968e+04 -2.53503e+03 -2.58887e+05 6.17172e+02 -1.44340e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56405e+04 -8.86998e+04 4.30192e+05 2.97820e+02 -1.17094e+02 Constr. rmsd 2.87545e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13587999 vol min/aver 0.331! load imb.: force 11.4% pme mesh/force 1.094 Step Time 13588000 27176.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46729e+03 2.43990e+04 1.79532e+04 1.90019e+02 3.40424e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62206e+04 -2.71097e+03 -2.58336e+05 6.58158e+02 -1.43754e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45560e+04 -8.91982e+04 4.30321e+05 2.92015e+02 4.16643e+01 Constr. rmsd 2.94718e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 13588999 vol min/aver 0.339! load imb.: force 10.3% pme mesh/force 1.104 Step Time 13589000 27178.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69603e+03 2.41710e+04 1.78360e+04 2.00156e+02 3.45551e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62660e+04 -1.90415e+03 -2.58917e+05 6.45655e+02 -1.43551e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55093e+04 -8.80415e+04 4.30210e+05 2.97118e+02 -5.68615e+02 Constr. rmsd 2.91624e-06 DD step 13589999 vol min/aver 0.340 load imb.: force 9.8% pme mesh/force 1.105 Step Time 13590000 27180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66992e+03 2.44015e+04 1.78636e+04 1.88047e+02 3.39873e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64177e+04 -2.31439e+03 -2.58844e+05 5.81885e+02 -1.43637e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56201e+04 -8.80165e+04 4.30352e+05 2.97711e+02 8.70905e+01 Constr. rmsd 3.01857e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 13590999 vol min/aver 0.339! load imb.: force 17.6% pme mesh/force 1.071 Step Time 13591000 27182.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40979e+03 2.46420e+04 1.79755e+04 2.04535e+02 3.47680e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61493e+04 -3.17242e+03 -2.57298e+05 6.71972e+02 -1.42941e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51251e+04 -8.78157e+04 4.30325e+05 2.95061e+02 -2.98165e+02 Constr. rmsd 3.03416e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 13591999 vol min/aver 0.354! load imb.: force 9.7% pme mesh/force 1.115 Step Time 13592000 27184.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35261e+03 2.42888e+04 1.78825e+04 2.33211e+02 3.47149e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60818e+04 -1.71691e+03 -2.59554e+05 6.70961e+02 -1.44289e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51072e+04 -8.91823e+04 4.30391e+05 2.94965e+02 1.76237e+02 Constr. rmsd 2.95885e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13592999 vol min/aver 0.355! load imb.: force 9.7% pme mesh/force 1.097 Step Time 13593000 27186.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61397e+03 2.44547e+04 1.80686e+04 2.25035e+02 3.44933e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60324e+04 -1.93098e+03 -2.58811e+05 7.00675e+02 -1.43197e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57824e+04 -8.74147e+04 4.30368e+05 2.98579e+02 2.73047e+02 Constr. rmsd 3.03339e-06 DD step 13593999 vol min/aver 0.332 load imb.: force 12.1% pme mesh/force 1.094 Step Time 13594000 27188.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45509e+03 2.47045e+04 1.81563e+04 1.68146e+02 3.46389e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60301e+04 -2.24919e+03 -2.57799e+05 6.58324e+02 -1.42411e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58481e+04 -8.65633e+04 4.30428e+05 2.98931e+02 4.22184e+02 Constr. rmsd 3.12480e-06 DD step 13594999 vol min/aver 0.342 load imb.: force 11.0% pme mesh/force 1.111 Step Time 13595000 27190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60885e+03 2.43314e+04 1.79244e+04 1.57865e+02 3.44452e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60348e+04 -2.38431e+03 -2.58513e+05 6.09125e+02 -1.43786e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57407e+04 -8.80452e+04 4.30328e+05 2.98356e+02 -4.27361e+02 Constr. rmsd 2.93217e-06 DD step 13595999 vol min/aver 0.339 load imb.: force 10.0% pme mesh/force 1.080 Step Time 13596000 27192.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45964e+03 2.43310e+04 1.79087e+04 1.69072e+02 3.50697e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60912e+04 -2.33249e+03 -2.58806e+05 6.30715e+02 -1.44041e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58542e+04 -8.81866e+04 4.30439e+05 2.98964e+02 2.44138e+02 Constr. rmsd 2.90856e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13596999 vol min/aver 0.337! load imb.: force 9.0% pme mesh/force 1.085 Step Time 13597000 27194.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48290e+03 2.44849e+04 1.81215e+04 2.10272e+02 3.52081e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62284e+04 -3.07235e+03 -2.57662e+05 6.10858e+02 -1.43075e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59420e+04 -8.71325e+04 4.30437e+05 2.99434e+02 -3.42276e+01 Constr. rmsd 2.99687e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13597999 vol min/aver 0.322! load imb.: force 10.8% pme mesh/force 1.110 Step Time 13598000 27196.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72116e+03 2.47990e+04 1.80612e+04 2.10212e+02 3.45574e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59105e+04 -2.06024e+03 -2.58709e+05 6.46789e+02 -1.42965e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54895e+04 -8.74750e+04 4.30601e+05 2.97012e+02 -4.64300e+02 Constr. rmsd 2.99394e-06 DD step 13598999 vol min/aver 0.322 load imb.: force 9.5% pme mesh/force 1.092 Step Time 13599000 27198.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51927e+03 2.42481e+04 1.80390e+04 1.89029e+02 3.49592e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61974e+04 -2.52098e+03 -2.58420e+05 6.25711e+02 -1.43627e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53143e+04 -8.83125e+04 4.30551e+05 2.96074e+02 -1.19592e+01 Constr. rmsd 3.00365e-06 DD step 13599999 vol min/aver 0.330 load imb.: force 10.3% pme mesh/force 1.070 Step Time 13600000 27200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48631e+03 2.42611e+04 1.81793e+04 2.00452e+02 3.45756e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59306e+04 -2.68329e+03 -2.58801e+05 6.21136e+02 -1.44348e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57201e+04 -8.86276e+04 4.30681e+05 2.98246e+02 -1.99420e+02 Constr. rmsd 2.99700e-06 DD step 13600999 vol min/aver 0.345 load imb.: force 9.3% pme mesh/force 1.111 Step Time 13601000 27202.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49165e+03 2.39632e+04 1.80402e+04 2.56942e+02 3.41237e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61039e+04 -2.44630e+03 -2.58302e+05 6.64897e+02 -1.43815e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54202e+04 -8.83945e+04 4.30792e+05 2.96641e+02 3.22027e+02 Constr. rmsd 2.94389e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13601999 vol min/aver 0.330! load imb.: force 13.1% pme mesh/force 1.107 Step Time 13602000 27204.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35396e+03 2.46997e+04 1.79773e+04 1.82210e+02 3.37137e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59753e+04 -2.13699e+03 -2.59105e+05 7.09011e+02 -1.43973e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55762e+04 -8.83972e+04 4.30960e+05 2.97476e+02 -1.01827e+01 Constr. rmsd 2.97313e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13602999 vol min/aver 0.343! load imb.: force 12.7% pme mesh/force 1.093 Step Time 13603000 27206.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56320e+03 2.39436e+04 1.77625e+04 2.30785e+02 3.53237e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61456e+04 -2.51556e+03 -2.58726e+05 6.18792e+02 -1.44445e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51787e+04 -8.92659e+04 4.30948e+05 2.95348e+02 7.51869e+02 Constr. rmsd 3.00450e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13603999 vol min/aver 0.338! load imb.: force 11.4% pme mesh/force 1.110 Step Time 13604000 27208.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49168e+03 2.39274e+04 1.79177e+04 1.48393e+02 3.46842e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59286e+04 -2.59832e+03 -2.57619e+05 6.58968e+02 -1.43677e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55541e+04 -8.81225e+04 4.30850e+05 2.97357e+02 8.22427e+01 Constr. rmsd 2.95821e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13604999 vol min/aver 0.339! load imb.: force 12.5% pme mesh/force 1.117 Step Time 13605000 27210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45560e+03 2.44400e+04 1.79121e+04 2.19661e+02 3.45926e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59361e+04 -2.33733e+03 -2.58379e+05 6.18848e+02 -1.43674e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58146e+04 -8.78598e+04 4.30977e+05 2.98752e+02 2.56264e+02 Constr. rmsd 2.98901e-06 DD step 13605999 vol min/aver 0.342 load imb.: force 10.1% pme mesh/force 1.100 Step Time 13606000 27212.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29023e+03 2.45768e+04 1.78748e+04 1.95560e+02 3.45035e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57323e+04 -2.68825e+03 -2.58334e+05 6.12991e+02 -1.44290e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51275e+04 -8.91622e+04 4.30963e+05 2.95074e+02 9.97920e+01 Constr. rmsd 2.95580e-06 DD step 13606999 vol min/aver 0.330 load imb.: force 8.6% pme mesh/force 1.136 Step Time 13607000 27214.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43742e+03 2.39769e+04 1.79932e+04 1.80777e+02 3.35138e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60792e+04 -2.50505e+03 -2.59184e+05 6.12018e+02 -1.45058e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50249e+04 -9.00328e+04 4.30953e+05 2.94525e+02 -4.34968e+02 Constr. rmsd 2.97108e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13607999 vol min/aver 0.352! load imb.: force 9.6% pme mesh/force 1.109 Step Time 13608000 27216.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36946e+03 2.39886e+04 1.81392e+04 1.84896e+02 3.55515e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60314e+04 -2.43198e+03 -2.59228e+05 6.30467e+02 -1.44761e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45349e+04 -9.02257e+04 4.31026e+05 2.91902e+02 1.04200e+02 Constr. rmsd 2.84739e-06 DD step 13608999 vol min/aver 0.333 load imb.: force 11.8% pme mesh/force 1.084 Step Time 13609000 27218.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28852e+03 2.42045e+04 1.77468e+04 1.71792e+02 3.33926e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59845e+04 -2.21454e+03 -2.59696e+05 6.49878e+02 -1.45526e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52769e+04 -9.02486e+04 4.31099e+05 2.95874e+02 -2.37059e+02 Constr. rmsd 3.10579e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13609999 vol min/aver 0.342! load imb.: force 11.8% pme mesh/force 1.112 Step Time 13610000 27220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45631e+03 2.44806e+04 1.77388e+04 1.73768e+02 3.40684e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59104e+04 -1.80782e+03 -2.59904e+05 7.09771e+02 -1.44835e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50846e+04 -8.97504e+04 4.31117e+05 2.94845e+02 4.90969e+01 Constr. rmsd 3.10042e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13610999 vol min/aver 0.348! load imb.: force 13.5% pme mesh/force 1.128 Step Time 13611000 27222.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68494e+03 2.42994e+04 1.80316e+04 1.56490e+02 3.42063e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60168e+04 -2.99589e+03 -2.58322e+05 6.31001e+02 -1.44077e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48549e+04 -8.92222e+04 4.31284e+05 2.93615e+02 -5.60767e+02 Constr. rmsd 2.88014e-06 DD step 13611999 vol min/aver 0.351 load imb.: force 10.3% pme mesh/force 1.105 Step Time 13612000 27224.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58504e+03 2.46238e+04 1.78527e+04 1.91682e+02 3.35083e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59062e+04 -3.01342e+03 -2.57586e+05 6.19391e+02 -1.43470e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54315e+04 -8.80380e+04 4.31223e+05 2.96701e+02 -1.16675e+02 Constr. rmsd 3.05296e-06 DD step 13612999 vol min/aver 0.348 load imb.: force 9.0% pme mesh/force 1.073 Step Time 13613000 27226.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.82464e+03 2.45803e+04 1.80496e+04 1.87469e+02 3.39003e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59577e+04 -2.86566e+03 -2.57921e+05 6.40455e+02 -1.43157e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59737e+04 -8.71828e+04 4.31316e+05 2.99604e+02 -4.72014e+02 Constr. rmsd 3.29674e-06 DD step 13613999 vol min/aver 0.336 load imb.: force 10.5% pme mesh/force 1.062 Step Time 13614000 27228.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45659e+03 2.40553e+04 1.78363e+04 1.60270e+02 3.30425e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61287e+04 -2.69679e+03 -2.58023e+05 6.16860e+02 -1.44162e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59445e+04 -8.82174e+04 4.31391e+05 2.99447e+02 -3.14645e+02 Constr. rmsd 3.15459e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13614999 vol min/aver 0.329! load imb.: force 11.2% pme mesh/force 1.119 Step Time 13615000 27230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65053e+03 2.46183e+04 1.77745e+04 1.89902e+02 3.50900e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61011e+04 -3.08503e+03 -2.58471e+05 5.78723e+02 -1.44134e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59641e+04 -8.81703e+04 4.31474e+05 2.99552e+02 3.24171e+02 Constr. rmsd 3.04997e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13615999 vol min/aver 0.324! load imb.: force 8.9% pme mesh/force 1.096 Step Time 13616000 27232.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58495e+03 2.45068e+04 1.78804e+04 1.66803e+02 3.40744e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58819e+04 -2.23240e+03 -2.58576e+05 6.03778e+02 -1.43776e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45819e+04 -8.91945e+04 4.31611e+05 2.92154e+02 1.86480e+00 Constr. rmsd 2.98253e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13616999 vol min/aver 0.310! load imb.: force 11.9% pme mesh/force 1.111 Step Time 13617000 27234.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42797e+03 2.41201e+04 1.79245e+04 1.79675e+02 3.49912e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59163e+04 -2.57137e+03 -2.58952e+05 5.85174e+02 -1.44871e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52724e+04 -8.95984e+04 4.31644e+05 2.95850e+02 5.59120e+02 Constr. rmsd 2.94396e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 13617999 vol min/aver 0.296! load imb.: force 11.7% pme mesh/force 1.083 Step Time 13618000 27236.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43046e+03 2.42174e+04 1.80348e+04 1.83352e+02 3.39442e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58882e+04 -2.87714e+03 -2.58817e+05 6.30153e+02 -1.44915e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53673e+04 -8.95479e+04 4.31690e+05 2.96358e+02 4.92437e+02 Constr. rmsd 2.97729e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13618999 vol min/aver 0.288! load imb.: force 16.3% pme mesh/force 1.091 Step Time 13619000 27238.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46660e+03 2.41637e+04 1.79261e+04 1.74186e+02 3.40797e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59168e+04 -2.25860e+03 -2.59216e+05 6.26060e+02 -1.44793e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54187e+04 -8.93744e+04 4.31632e+05 2.96633e+02 1.26072e+02 Constr. rmsd 3.07258e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13619999 vol min/aver 0.304! load imb.: force 11.2% pme mesh/force 1.068 Step Time 13620000 27240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59806e+03 2.40504e+04 1.78862e+04 1.81135e+02 3.35061e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59656e+04 -2.45931e+03 -2.58609e+05 6.23536e+02 -1.44413e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49740e+04 -8.94391e+04 4.31613e+05 2.94252e+02 -1.49082e+02 Constr. rmsd 3.00331e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13620999 vol min/aver 0.313! load imb.: force 11.0% pme mesh/force 1.076 Step Time 13621000 27242.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44204e+03 2.44835e+04 1.79542e+04 1.69297e+02 3.51237e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61325e+04 -2.65250e+03 -2.58653e+05 6.02693e+02 -1.44009e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53709e+04 -8.86379e+04 4.31735e+05 2.96377e+02 2.01185e+02 Constr. rmsd 2.90583e-06 DD step 13621999 vol min/aver 0.322 load imb.: force 11.3% pme mesh/force 1.101 Step Time 13622000 27244.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35611e+03 2.43586e+04 1.77915e+04 1.69339e+02 3.49519e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60653e+04 -2.70836e+03 -2.58759e+05 6.45774e+02 -1.44586e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56037e+04 -8.89820e+04 4.31719e+05 2.97623e+02 2.95375e+02 Constr. rmsd 2.94814e-06 DD step 13622999 vol min/aver 0.319 load imb.: force 11.2% pme mesh/force 1.130 Step Time 13623000 27246.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54130e+03 2.44656e+04 1.78053e+04 2.13912e+02 3.43076e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57569e+04 -2.52160e+03 -2.58142e+05 6.06238e+02 -1.43844e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60583e+04 -8.77855e+04 4.31655e+05 3.00056e+02 2.80287e+02 Constr. rmsd 3.12948e-06 DD step 13623999 vol min/aver 0.324 load imb.: force 11.3% pme mesh/force 1.044 Step Time 13624000 27248.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44188e+03 2.43576e+04 1.79196e+04 1.59338e+02 3.41946e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57364e+04 -3.01042e+03 -2.58109e+05 5.88043e+02 -1.44497e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46104e+04 -8.98866e+04 4.31618e+05 2.92306e+02 -3.79884e+02 Constr. rmsd 2.94641e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13624999 vol min/aver 0.332! load imb.: force 12.8% pme mesh/force 1.130 Step Time 13625000 27250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37655e+03 2.41737e+04 1.79601e+04 1.70638e+02 3.44705e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60095e+04 -2.94550e+03 -2.58450e+05 6.11915e+02 -1.44646e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52451e+04 -8.94010e+04 4.31793e+05 2.95704e+02 -1.24853e+02 Constr. rmsd 2.89628e-06 DD step 13625999 vol min/aver 0.305 load imb.: force 11.2% pme mesh/force 1.129 Step Time 13626000 27252.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39432e+03 2.41373e+04 1.81024e+04 1.90198e+02 3.51000e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60038e+04 -1.54541e+03 -2.59728e+05 6.36306e+02 -1.44299e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56006e+04 -8.86989e+04 4.31770e+05 2.97606e+02 7.33900e+02 Constr. rmsd 3.14091e-06 DD step 13626999 vol min/aver 0.330 load imb.: force 14.2% pme mesh/force 1.114 Step Time 13627000 27254.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48388e+03 2.45336e+04 1.80162e+04 2.00150e+02 3.34272e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58993e+04 -2.86254e+03 -2.58481e+05 5.88826e+02 -1.44279e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58165e+04 -8.84628e+04 4.31883e+05 2.98762e+02 -4.57854e+02 Constr. rmsd 2.97147e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13627999 vol min/aver 0.327! load imb.: force 10.5% pme mesh/force 1.117 Step Time 13628000 27256.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55527e+03 2.40675e+04 1.80341e+04 1.83318e+02 3.55157e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60031e+04 -2.04850e+03 -2.59842e+05 6.84832e+02 -1.44811e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54065e+04 -8.94042e+04 4.31786e+05 2.96568e+02 2.23303e+02 Constr. rmsd 3.02285e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13628999 vol min/aver 0.324! load imb.: force 10.5% pme mesh/force 1.117 Step Time 13629000 27258.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56177e+03 2.43000e+04 1.78656e+04 1.84755e+02 3.40997e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58886e+04 -1.95070e+03 -2.59650e+05 5.79130e+02 -1.44811e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58719e+04 -8.89390e+04 4.31885e+05 2.99059e+02 1.02870e+02 Constr. rmsd 3.02117e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13629999 vol min/aver 0.312! load imb.: force 13.9% pme mesh/force 1.145 Step Time 13630000 27260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51977e+03 2.41410e+04 1.79144e+04 2.22652e+02 3.42687e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61554e+04 -2.58891e+03 -2.59178e+05 5.95759e+02 -1.44791e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53625e+04 -8.94286e+04 4.31965e+05 2.96332e+02 -5.61067e+01 Constr. rmsd 3.04343e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13630999 vol min/aver 0.334! load imb.: force 13.5% pme mesh/force 1.101 Step Time 13631000 27262.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54504e+03 2.39948e+04 1.77801e+04 1.89924e+02 3.33807e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60853e+04 -2.23191e+03 -2.59030e+05 6.27439e+02 -1.44701e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52341e+04 -8.94673e+04 4.31982e+05 2.95644e+02 -1.82716e+01 Constr. rmsd 2.99708e-06 DD step 13631999 vol min/aver 0.332 load imb.: force 10.3% pme mesh/force 1.106 Step Time 13632000 27264.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57241e+03 2.43719e+04 1.78614e+04 1.72743e+02 3.39665e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60080e+04 -1.69053e+03 -2.60401e+05 6.38354e+02 -1.45070e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55880e+04 -8.94818e+04 4.32108e+05 2.97539e+02 -4.77559e+01 Constr. rmsd 3.01521e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13632999 vol min/aver 0.318! load imb.: force 12.8% pme mesh/force 1.095 Step Time 13633000 27266.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35700e+03 2.40759e+04 1.77812e+04 1.88470e+02 3.38421e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63103e+04 -2.68707e+03 -2.58640e+05 6.36180e+02 -1.44594e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49742e+04 -8.96194e+04 4.32024e+05 2.94253e+02 -3.51428e+02 Constr. rmsd 2.97090e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13633999 vol min/aver 0.331! load imb.: force 8.7% pme mesh/force 1.145 Step Time 13634000 27268.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44885e+03 2.38391e+04 1.77345e+04 2.14006e+02 3.44624e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63522e+04 -2.33193e+03 -2.59549e+05 5.94811e+02 -1.45251e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46020e+04 -9.06490e+04 4.31971e+05 2.92261e+02 -9.67869e+01 Constr. rmsd 2.89805e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13634999 vol min/aver 0.310! load imb.: force 14.2% pme mesh/force 1.116 Step Time 13635000 27270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36986e+03 2.46670e+04 1.78671e+04 1.61359e+02 3.45233e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61800e+04 -2.19425e+03 -2.59604e+05 6.44873e+02 -1.44456e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49240e+04 -8.95322e+04 4.32124e+05 2.93985e+02 4.12205e+02 Constr. rmsd 2.91073e-06 DD step 13635999 vol min/aver 0.308 load imb.: force 8.8% pme mesh/force 1.087 Step Time 13636000 27272.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50216e+03 2.41728e+04 1.79221e+04 1.83833e+02 3.40318e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64074e+04 -3.09990e+03 -2.58774e+05 6.21641e+02 -1.44661e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51556e+04 -8.95057e+04 4.32191e+05 2.95225e+02 -9.49990e+01 Constr. rmsd 3.02306e-06 DD step 13636999 vol min/aver 0.305 load imb.: force 9.5% pme mesh/force 1.149 Step Time 13637000 27274.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46103e+03 2.44943e+04 1.80327e+04 1.66565e+02 3.45203e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62991e+04 -1.98730e+03 -2.59456e+05 5.69663e+02 -1.43968e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51542e+04 -8.88140e+04 4.32101e+05 2.95217e+02 5.51374e+01 Constr. rmsd 2.87441e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13637999 vol min/aver 0.319! load imb.: force 10.0% pme mesh/force 1.117 Step Time 13638000 27276.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68113e+03 2.42135e+04 1.80469e+04 1.91947e+02 3.45548e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63865e+04 -2.10098e+03 -2.60047e+05 6.18800e+02 -1.44554e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57849e+04 -8.87688e+04 4.32329e+05 2.98593e+02 -6.44682e+00 Constr. rmsd 2.93449e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13638999 vol min/aver 0.310! load imb.: force 10.3% pme mesh/force 1.125 Step Time 13639000 27278.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56214e+03 2.45064e+04 1.78925e+04 2.03325e+02 3.46303e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62206e+04 -2.00474e+03 -2.59316e+05 6.27283e+02 -1.43846e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52430e+04 -8.86029e+04 4.32382e+05 2.95692e+02 1.38037e+02 Constr. rmsd 2.77350e-06 DD step 13639999 vol min/aver 0.329 load imb.: force 9.8% pme mesh/force 1.146 Step Time 13640000 27280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65626e+03 2.43346e+04 1.79256e+04 1.57112e+02 3.46914e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59858e+04 -3.11144e+03 -2.58171e+05 6.73211e+02 -1.44081e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62444e+04 -8.78362e+04 4.32460e+05 3.01052e+02 8.29346e+01 Constr. rmsd 3.02973e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 13640999 vol min/aver 0.335! load imb.: force 10.8% pme mesh/force 1.075 Step Time 13641000 27282.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56912e+03 2.46486e+04 1.80061e+04 2.22588e+02 3.44596e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58598e+04 -2.59202e+03 -2.58157e+05 6.33719e+02 -1.43364e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60296e+04 -8.73340e+04 4.32462e+05 2.99903e+02 -2.28970e+01 Constr. rmsd 3.03298e-06 DD step 13641999 vol min/aver 0.336 load imb.: force 11.1% pme mesh/force 1.088 Step Time 13642000 27284.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54203e+03 2.43845e+04 1.78617e+04 1.99711e+02 3.48618e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59231e+04 -2.83157e+03 -2.58675e+05 6.57614e+02 -1.44452e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48896e+04 -8.95622e+04 4.32561e+05 2.93801e+02 -9.45137e+01 Constr. rmsd 3.04265e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13642999 vol min/aver 0.337! load imb.: force 11.8% pme mesh/force 1.062 Step Time 13643000 27286.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52026e+03 2.45631e+04 1.81871e+04 2.09902e+02 3.51646e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59063e+04 -3.01637e+03 -2.58134e+05 6.38593e+02 -1.43608e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53986e+04 -8.82096e+04 4.32527e+05 2.96525e+02 -1.71833e+02 Constr. rmsd 2.95718e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13643999 vol min/aver 0.319! load imb.: force 10.2% pme mesh/force 1.079 Step Time 13644000 27288.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70643e+03 2.44160e+04 1.78689e+04 2.20206e+02 3.53200e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59013e+04 -2.53993e+03 -2.58674e+05 6.31578e+02 -1.43938e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53450e+04 -8.85930e+04 4.32541e+05 2.96238e+02 2.86260e+02 Constr. rmsd 2.97543e-06 DD step 13644999 vol min/aver 0.313 load imb.: force 8.8% pme mesh/force 1.124 Step Time 13645000 27290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47421e+03 2.51477e+04 1.78530e+04 1.82597e+02 3.34899e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58068e+04 -2.53880e+03 -2.58028e+05 6.10164e+02 -1.43143e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57400e+04 -8.74033e+04 4.32658e+05 2.98352e+02 -3.52720e+02 Constr. rmsd 2.87738e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13645999 vol min/aver 0.318! load imb.: force 10.1% pme mesh/force 1.128 Step Time 13646000 27292.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69741e+03 2.44994e+04 1.80155e+04 1.95250e+02 3.51876e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58631e+04 -3.04541e+03 -2.58138e+05 6.25888e+02 -1.43769e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59209e+04 -8.78476e+04 4.32642e+05 2.99321e+02 1.28187e+02 Constr. rmsd 2.98916e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13646999 vol min/aver 0.308! load imb.: force 11.6% pme mesh/force 1.108 Step Time 13647000 27294.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56437e+03 2.46176e+04 1.78939e+04 1.79276e+02 3.46986e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57811e+04 -2.09334e+03 -2.59224e+05 6.76938e+02 -1.44135e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51848e+04 -8.89497e+04 4.32683e+05 2.95381e+02 2.73306e+01 Constr. rmsd 3.10026e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 13647999 vol min/aver 0.317! load imb.: force 11.7% pme mesh/force 1.102 Step Time 13648000 27296.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45732e+03 2.48426e+04 1.78432e+04 2.01193e+02 3.41307e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57159e+04 -2.44472e+03 -2.58758e+05 6.31392e+02 -1.44098e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52500e+04 -8.88480e+04 4.32671e+05 2.95730e+02 2.69777e+02 Constr. rmsd 3.07516e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13648999 vol min/aver 0.325! load imb.: force 12.4% pme mesh/force 1.065 Step Time 13649000 27298.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51858e+03 2.44009e+04 1.78710e+04 1.79709e+02 3.43123e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58778e+04 -2.32807e+03 -2.59088e+05 6.11408e+02 -1.44526e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50660e+04 -8.94598e+04 4.32814e+05 2.94745e+02 2.33574e+00 Constr. rmsd 3.08652e-06 DD step 13649999 vol min/aver 0.334 load imb.: force 9.7% pme mesh/force 1.118 Step Time 13650000 27300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62181e+03 2.43027e+04 1.79470e+04 2.22153e+02 3.45780e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58900e+04 -1.86197e+03 -2.60142e+05 6.08681e+02 -1.44954e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54073e+04 -8.95462e+04 4.32898e+05 2.96572e+02 1.61041e+02 Constr. rmsd 3.08876e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13650999 vol min/aver 0.292! load imb.: force 9.4% pme mesh/force 1.121 Step Time 13651000 27302.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54856e+03 2.46759e+04 1.80317e+04 1.52510e+02 3.55495e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58370e+04 -2.90861e+03 -2.58201e+05 6.06931e+02 -1.43702e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58263e+04 -8.78757e+04 4.32819e+05 2.98814e+02 -6.57412e+01 Constr. rmsd 3.16172e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13651999 vol min/aver 0.320! load imb.: force 10.7% pme mesh/force 1.084 Step Time 13652000 27304.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38736e+03 2.45491e+04 1.79678e+04 1.73667e+02 3.47585e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56345e+04 -2.21545e+03 -2.59277e+05 6.34213e+02 -1.44670e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58661e+04 -8.88041e+04 4.32811e+05 2.99028e+02 4.27780e+02 Constr. rmsd 2.96174e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13652999 vol min/aver 0.297! load imb.: force 11.1% pme mesh/force 1.145 Step Time 13653000 27306.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47399e+03 2.45940e+04 1.79189e+04 2.03606e+02 3.40040e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57056e+04 -3.28460e+03 -2.57800e+05 6.14263e+02 -1.44174e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49159e+04 -8.92581e+04 4.32813e+05 2.93941e+02 -4.96690e+02 Constr. rmsd 2.98324e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13653999 vol min/aver 0.314! load imb.: force 12.3% pme mesh/force 1.106 Step Time 13654000 27308.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36157e+03 2.39920e+04 1.78542e+04 2.05838e+02 3.35772e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59935e+04 -1.95760e+03 -2.59450e+05 6.40113e+02 -1.45003e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57496e+04 -8.92535e+04 4.32789e+05 2.98404e+02 4.96020e+00 Constr. rmsd 2.83762e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13654999 vol min/aver 0.313! load imb.: force 10.6% pme mesh/force 1.140 Step Time 13655000 27310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42540e+03 2.44544e+04 1.77344e+04 1.73514e+02 3.53867e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59929e+04 -2.23513e+03 -2.58848e+05 6.41021e+02 -1.44122e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51408e+04 -8.89815e+04 4.32918e+05 2.95146e+02 2.31451e+02 Constr. rmsd 2.96891e-06 DD step 13655999 vol min/aver 0.318 load imb.: force 12.0% pme mesh/force 1.091 Step Time 13656000 27312.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31579e+03 2.41962e+04 1.78075e+04 2.07589e+02 3.43987e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55078e+04 -1.86916e+03 -2.58928e+05 6.26427e+02 -1.44696e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57472e+04 -8.89485e+04 4.32984e+05 2.98391e+02 4.14606e+02 Constr. rmsd 2.96022e-06 DD step 13656999 vol min/aver 0.289 load imb.: force 11.9% pme mesh/force 1.134 Step Time 13657000 27314.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45203e+03 2.43292e+04 1.77863e+04 1.97831e+02 3.58846e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59633e+04 -2.44680e+03 -2.58942e+05 6.36941e+02 -1.44435e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56627e+04 -8.87718e+04 4.32979e+05 2.97939e+02 3.38317e+02 Constr. rmsd 3.04301e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13657999 vol min/aver 0.293! load imb.: force 9.1% pme mesh/force 1.123 Step Time 13658000 27316.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60182e+03 2.43510e+04 1.79164e+04 1.65492e+02 3.45827e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59508e+04 -1.91299e+03 -2.59138e+05 5.94095e+02 -1.44013e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53362e+04 -8.86768e+04 4.32938e+05 2.96191e+02 4.47485e+01 Constr. rmsd 2.92790e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13658999 vol min/aver 0.283! load imb.: force 9.1% pme mesh/force 1.081 Step Time 13659000 27318.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56689e+03 2.42015e+04 1.78876e+04 1.86346e+02 3.35976e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57383e+04 -1.89624e+03 -2.59210e+05 6.04000e+02 -1.44562e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54157e+04 -8.91461e+04 4.32967e+05 2.96617e+02 -1.54610e+02 Constr. rmsd 3.01548e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13659999 vol min/aver 0.291! load imb.: force 13.9% pme mesh/force 1.097 Step Time 13660000 27320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37915e+03 2.42843e+04 1.78198e+04 1.69998e+02 3.34048e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59616e+04 -2.22132e+03 -2.58553e+05 6.22419e+02 -1.44196e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52672e+04 -8.89293e+04 4.32974e+05 2.95822e+02 -4.07720e+01 Constr. rmsd 3.01017e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13660999 vol min/aver 0.304! load imb.: force 10.2% pme mesh/force 1.078 Step Time 13661000 27322.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52275e+03 2.43638e+04 1.81192e+04 1.57523e+02 3.51498e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58861e+04 -2.51208e+03 -2.58014e+05 6.01226e+02 -1.43360e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60291e+04 -8.73310e+04 4.33028e+05 2.99900e+02 8.04649e+01 Constr. rmsd 3.16441e-06 DD step 13661999 vol min/aver 0.305 load imb.: force 9.8% pme mesh/force 1.146 Step Time 13662000 27324.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52455e+03 2.44676e+04 1.79873e+04 1.50811e+02 3.48495e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58243e+04 -2.49355e+03 -2.58083e+05 5.67606e+02 -1.43570e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53897e+04 -8.81799e+04 4.32960e+05 2.96478e+02 5.84361e+01 Constr. rmsd 3.02091e-06 DD step 13662999 vol min/aver 0.321 load imb.: force 11.3% pme mesh/force 1.111 Step Time 13663000 27326.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55193e+03 2.40430e+04 1.77581e+04 1.82375e+02 3.36794e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59644e+04 -3.23398e+03 -2.56795e+05 6.44625e+02 -1.43517e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53447e+04 -8.81719e+04 4.33066e+05 2.96237e+02 -4.08516e+02 Constr. rmsd 3.01624e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 13663999 vol min/aver 0.326! load imb.: force 9.3% pme mesh/force 1.147 Step Time 13664000 27328.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43362e+03 2.43834e+04 1.78284e+04 1.65344e+02 3.43638e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61420e+04 -2.67964e+03 -2.58572e+05 6.23731e+02 -1.44238e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52636e+04 -8.89747e+04 4.33137e+05 2.95802e+02 3.45719e+02 Constr. rmsd 3.07708e-06 DD step 13664999 vol min/aver 0.333 load imb.: force 9.4% pme mesh/force 1.162 Step Time 13665000 27330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49283e+03 2.40944e+04 1.80698e+04 1.87048e+02 3.39418e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59514e+04 -2.88970e+03 -2.58235e+05 5.97817e+02 -1.44337e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47222e+04 -8.96152e+04 4.33221e+05 2.92905e+02 -7.82470e+02 Constr. rmsd 2.92049e-06 DD step 13665999 vol min/aver 0.320 load imb.: force 10.5% pme mesh/force 1.116 Step Time 13666000 27332.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51394e+03 2.45255e+04 1.81276e+04 2.03236e+02 3.43220e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57546e+04 -2.70593e+03 -2.57926e+05 6.33132e+02 -1.43442e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61281e+04 -8.73142e+04 4.33204e+05 3.00430e+02 -2.28461e+02 Constr. rmsd 3.10313e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13666999 vol min/aver 0.314! load imb.: force 9.6% pme mesh/force 1.118 Step Time 13667000 27334.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55177e+03 2.46293e+04 1.80748e+04 1.92134e+02 3.38524e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59736e+04 -2.80805e+03 -2.57744e+05 6.05622e+02 -1.43140e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.67527e+04 -8.63870e+04 4.33262e+05 3.03773e+02 -1.02424e+02 Constr. rmsd 3.15860e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13667999 vol min/aver 0.323! load imb.: force 12.5% pme mesh/force 1.105 Step Time 13668000 27336.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52383e+03 2.41785e+04 1.80376e+04 1.83126e+02 3.38775e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57604e+04 -1.68271e+03 -2.59115e+05 6.20660e+02 -1.44106e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57334e+04 -8.83724e+04 4.33132e+05 2.98317e+02 -7.14148e+01 Constr. rmsd 3.04951e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 13668999 vol min/aver 0.327! load imb.: force 10.4% pme mesh/force 1.131 Step Time 13669000 27338.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54629e+03 2.44988e+04 1.79509e+04 1.81814e+02 3.37970e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58311e+04 -2.52942e+03 -2.58940e+05 6.23375e+02 -1.44457e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49829e+04 -8.94745e+04 4.33433e+05 2.94300e+02 -4.40378e+02 Constr. rmsd 3.07623e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 13669999 vol min/aver 0.335! load imb.: force 10.6% pme mesh/force 1.125 Step Time 13670000 27340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54737e+03 2.41286e+04 1.80643e+04 1.74968e+02 3.49561e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59727e+04 -2.14011e+03 -2.59198e+05 6.22759e+02 -1.44332e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55801e+04 -8.87522e+04 4.33399e+05 2.97496e+02 -2.76607e+01 Constr. rmsd 3.08709e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 13670999 vol min/aver 0.334! load imb.: force 9.9% pme mesh/force 1.165 Step Time 13671000 27342.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43959e+03 2.47037e+04 1.78083e+04 1.88057e+02 3.41098e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58285e+04 -2.85661e+03 -2.57546e+05 6.39784e+02 -1.43384e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59884e+04 -8.73952e+04 4.33479e+05 2.99682e+02 -1.07786e+01 Constr. rmsd 3.09014e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 13671999 vol min/aver 0.320! load imb.: force 14.9% pme mesh/force 1.107 Step Time 13672000 27344.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68404e+03 2.42247e+04 1.78523e+04 1.70681e+02 3.40978e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60226e+04 -1.88902e+03 -2.58513e+05 6.50092e+02 -1.43388e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59685e+04 -8.74194e+04 4.33368e+05 2.99575e+02 -2.77635e+02 Constr. rmsd 3.00755e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 13672999 vol min/aver 0.340! load imb.: force 11.1% pme mesh/force 1.092 Step Time 13673000 27346.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57476e+03 2.48295e+04 1.80030e+04 1.76619e+02 3.26796e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59096e+04 -1.84629e+03 -2.58491e+05 6.20221e+02 -1.42955e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62741e+04 -8.66812e+04 4.33465e+05 3.01211e+02 -7.98923e+01 Constr. rmsd 3.02503e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13673999 vol min/aver 0.334! load imb.: force 10.2% pme mesh/force 1.133 Step Time 13674000 27348.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51408e+03 2.41062e+04 1.81585e+04 1.46132e+02 3.56427e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58943e+04 -2.01283e+03 -2.58766e+05 5.80561e+02 -1.43815e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57209e+04 -8.80937e+04 4.33478e+05 2.98250e+02 3.96932e+02 Constr. rmsd 3.02024e-06 DD step 13674999 vol min/aver 0.327 load imb.: force 10.4% pme mesh/force 1.127 Step Time 13675000 27350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44069e+03 2.43781e+04 1.80842e+04 1.59421e+02 3.33314e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57806e+04 -1.65023e+03 -2.60061e+05 6.22177e+02 -1.44913e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54978e+04 -8.94151e+04 4.33598e+05 2.97056e+02 -1.12912e+02 Constr. rmsd 3.01349e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 13675999 vol min/aver 0.330! load imb.: force 8.5% pme mesh/force 1.111 Step Time 13676000 27352.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34950e+03 2.42405e+04 1.80381e+04 2.28492e+02 3.37367e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59516e+04 -2.06618e+03 -2.58507e+05 6.26417e+02 -1.43765e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55311e+04 -8.82334e+04 4.33699e+05 2.97234e+02 4.30655e+02 Constr. rmsd 3.03691e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 13676999 vol min/aver 0.308! load imb.: force 11.0% pme mesh/force 1.117 Step Time 13677000 27354.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30207e+03 2.46039e+04 1.79572e+04 1.81276e+02 3.48838e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59726e+04 -1.89151e+03 -2.59525e+05 6.46531e+02 -1.44265e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57077e+04 -8.85571e+04 4.33709e+05 2.98179e+02 5.91338e+02 Constr. rmsd 2.95977e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 13677999 vol min/aver 0.316! load imb.: force 11.0% pme mesh/force 1.113 Step Time 13678000 27356.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53134e+03 2.44092e+04 1.80033e+04 1.80028e+02 3.51030e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59964e+04 -2.88590e+03 -2.58590e+05 6.46954e+02 -1.44198e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49774e+04 -8.92208e+04 4.33758e+05 2.94271e+02 -3.34620e+02 Constr. rmsd 2.96622e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13678999 vol min/aver 0.316! load imb.: force 10.5% pme mesh/force 1.154 Step Time 13679000 27358.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33501e+03 2.43556e+04 1.79760e+04 2.04200e+02 3.47398e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58130e+04 -2.06425e+03 -2.59037e+05 6.04745e+02 -1.44338e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53731e+04 -8.89654e+04 4.33718e+05 2.96389e+02 4.79069e+02 Constr. rmsd 3.07349e-06 DD step 13679999 vol min/aver 0.279 load imb.: force 10.7% pme mesh/force 1.096 Step Time 13680000 27360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62604e+03 2.39950e+04 1.78588e+04 1.80097e+02 3.41725e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59137e+04 -2.85092e+03 -2.58308e+05 6.52050e+02 -1.44516e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55451e+04 -8.89709e+04 4.33631e+05 2.97309e+02 -3.91348e+02 Constr. rmsd 2.96893e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13680999 vol min/aver 0.286! load imb.: force 10.0% pme mesh/force 1.101 Step Time 13681000 27362.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37961e+03 2.42206e+04 1.78285e+04 1.75602e+02 3.42729e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60240e+04 -2.45627e+03 -2.58682e+05 5.99670e+02 -1.44483e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50573e+04 -8.94254e+04 4.33736e+05 2.94698e+02 -1.56295e+01 Constr. rmsd 3.04454e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 13681999 vol min/aver 0.304! load imb.: force 11.7% pme mesh/force 1.116 Step Time 13682000 27364.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40424e+03 2.45781e+04 1.78670e+04 1.76285e+02 3.50815e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59613e+04 -2.14544e+03 -2.59074e+05 6.34386e+02 -1.44090e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51039e+04 -8.89858e+04 4.33869e+05 2.94948e+02 4.87923e+02 Constr. rmsd 2.99927e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 13682999 vol min/aver 0.307! load imb.: force 8.1% pme mesh/force 1.067 Step Time 13683000 27366.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42786e+03 2.42346e+04 1.80248e+04 2.27537e+02 3.48992e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58894e+04 -2.04386e+03 -2.58901e+05 6.29805e+02 -1.44021e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56630e+04 -8.83580e+04 4.33979e+05 2.97941e+02 -2.67703e+02 Constr. rmsd 3.08590e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 13683999 vol min/aver 0.281! load imb.: force 11.6% pme mesh/force 1.118 Step Time 13684000 27368.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39126e+03 2.41645e+04 1.78147e+04 1.89867e+02 3.52758e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59284e+04 -2.17302e+03 -2.59221e+05 6.55214e+02 -1.44723e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57549e+04 -8.89680e+04 4.33932e+05 2.98432e+02 4.11767e+02 Constr. rmsd 3.09637e-06 DD step 13684999 vol min/aver 0.280 load imb.: force 11.1% pme mesh/force 1.100 Step Time 13685000 27370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51911e+03 2.45157e+04 1.79768e+04 1.89133e+02 3.33086e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58341e+04 -1.29831e+03 -2.59917e+05 6.75368e+02 -1.44174e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53686e+04 -8.88057e+04 4.34029e+05 2.96364e+02 -9.68497e+00 Constr. rmsd 2.98241e-06 DD step 13685999 vol min/aver 0.298 load imb.: force 11.5% pme mesh/force 1.126 Step Time 13686000 27372.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51045e+03 2.42637e+04 1.79825e+04 1.81037e+02 3.37518e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58447e+04 -2.52800e+03 -2.58656e+05 6.43581e+02 -1.44383e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49733e+04 -8.94095e+04 4.34082e+05 2.94249e+02 -1.00416e+02 Constr. rmsd 2.88731e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13686999 vol min/aver 0.311! load imb.: force 10.4% pme mesh/force 1.070 Step Time 13687000 27374.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37294e+03 2.41361e+04 1.78999e+04 2.16013e+02 3.43452e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57875e+04 -1.83226e+03 -2.59684e+05 6.08020e+02 -1.45062e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49242e+04 -9.01373e+04 4.34038e+05 2.93986e+02 2.16766e+02 Constr. rmsd 2.92812e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13687999 vol min/aver 0.312! load imb.: force 9.1% pme mesh/force 1.092 Step Time 13688000 27376.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55887e+03 2.40787e+04 1.79249e+04 1.76623e+02 3.33114e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59335e+04 -2.39802e+03 -2.59415e+05 6.65822e+02 -1.45144e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53596e+04 -8.97843e+04 4.33948e+05 2.96316e+02 -5.70569e+02 Constr. rmsd 2.98494e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13688999 vol min/aver 0.311! load imb.: force 11.1% pme mesh/force 1.107 Step Time 13689000 27378.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38839e+03 2.42863e+04 1.78013e+04 1.79732e+02 3.36334e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58468e+04 -2.07449e+03 -2.59717e+05 6.23295e+02 -1.45302e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52781e+04 -9.00240e+04 4.33876e+05 2.95880e+02 -8.24779e+01 Constr. rmsd 2.93306e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13689999 vol min/aver 0.333! load imb.: force 9.3% pme mesh/force 1.093 Step Time 13690000 27380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57538e+03 2.43360e+04 1.78095e+04 1.57163e+02 3.36351e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57352e+04 -1.67547e+03 -2.59912e+05 5.91780e+02 -1.45019e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51868e+04 -8.98323e+04 4.34095e+05 2.95391e+02 2.44172e+01 Constr. rmsd 3.15406e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 13690999 vol min/aver 0.338! load imb.: force 9.9% pme mesh/force 1.125 Step Time 13691000 27382.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41018e+03 2.45129e+04 1.79474e+04 1.84586e+02 3.28200e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58696e+04 -1.99450e+03 -2.58693e+05 6.12530e+02 -1.43869e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54212e+04 -8.84473e+04 4.33979e+05 2.96646e+02 -4.12647e+02 Constr. rmsd 2.94213e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13691999 vol min/aver 0.321! load imb.: force 10.1% pme mesh/force 1.099 Step Time 13692000 27384.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37487e+03 2.41992e+04 1.79432e+04 2.13497e+02 3.40801e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58988e+04 -2.51095e+03 -2.57913e+05 6.34637e+02 -1.43752e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47720e+04 -8.89798e+04 4.33823e+05 2.93171e+02 -2.88325e+02 Constr. rmsd 3.04017e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13692999 vol min/aver 0.313! load imb.: force 9.2% pme mesh/force 1.114 Step Time 13693000 27386.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51980e+03 2.44138e+04 1.81310e+04 1.84551e+02 3.41705e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59022e+04 -2.50097e+03 -2.58057e+05 6.30931e+02 -1.43359e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55688e+04 -8.77897e+04 4.34009e+05 2.97436e+02 -3.75591e+02 Constr. rmsd 3.08297e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 13693999 vol min/aver 0.306! load imb.: force 9.1% pme mesh/force 1.118 Step Time 13694000 27388.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55928e+03 2.40693e+04 1.79599e+04 1.81544e+02 3.43838e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59694e+04 -1.65082e+03 -2.59220e+05 6.22286e+02 -1.44071e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55203e+04 -8.85508e+04 4.34168e+05 2.97177e+02 -1.38927e+01 Constr. rmsd 3.05001e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13694999 vol min/aver 0.304! load imb.: force 8.8% pme mesh/force 1.139 Step Time 13695000 27390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39658e+03 2.47176e+04 1.80227e+04 1.69675e+02 3.38030e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59124e+04 -1.56126e+03 -2.59756e+05 6.14843e+02 -1.44103e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54009e+04 -8.87025e+04 4.34308e+05 2.96538e+02 2.56914e+02 Constr. rmsd 2.90641e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 13695999 vol min/aver 0.291! load imb.: force 12.0% pme mesh/force 1.102 Step Time 13696000 27392.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52535e+03 2.41392e+04 1.81487e+04 2.01175e+02 3.47526e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57106e+04 -1.31820e+03 -2.60189e+05 6.32300e+02 -1.44675e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48389e+04 -8.98361e+04 4.34268e+05 2.93529e+02 1.45165e+02 Constr. rmsd 3.00156e-06 DD step 13696999 vol min/aver 0.290 load imb.: force 9.5% pme mesh/force 1.131 Step Time 13697000 27394.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50189e+03 2.40904e+04 1.78838e+04 1.67265e+02 3.41319e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59294e+04 -2.72988e+03 -2.59092e+05 6.40540e+02 -1.45195e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50544e+04 -9.01407e+04 4.34135e+05 2.94682e+02 -3.81832e+02 Constr. rmsd 3.03517e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13697999 vol min/aver 0.298! load imb.: force 7.4% pme mesh/force 1.159 Step Time 13698000 27396.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51049e+03 2.38653e+04 1.80983e+04 1.86605e+02 3.39402e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59530e+04 -2.63274e+03 -2.58619e+05 6.43658e+02 -1.44600e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43591e+04 -9.02410e+04 4.34229e+05 2.90961e+02 -3.17217e+02 Constr. rmsd 2.86806e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13698999 vol min/aver 0.294! load imb.: force 10.8% pme mesh/force 1.112 Step Time 13699000 27398.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55210e+03 2.42562e+04 1.78042e+04 1.81185e+02 3.29691e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58090e+04 -2.20668e+03 -2.59454e+05 5.86005e+02 -1.45175e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54179e+04 -8.97568e+04 4.34412e+05 2.96629e+02 -2.54260e+02 Constr. rmsd 3.01351e-06 DD step 13699999 vol min/aver 0.274 load imb.: force 11.6% pme mesh/force 1.081 Step Time 13700000 27400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52422e+03 2.39499e+04 1.80951e+04 1.76237e+02 3.39927e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56290e+04 -1.89332e+03 -2.58913e+05 6.89989e+02 -1.44343e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53513e+04 -8.89914e+04 4.34623e+05 2.96272e+02 -8.11965e+01 Constr. rmsd 2.97786e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13700999 vol min/aver 0.295! load imb.: force 11.9% pme mesh/force 1.110 Step Time 13701000 27402.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51059e+03 2.44602e+04 1.81803e+04 2.04993e+02 3.39172e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56453e+04 -2.62555e+03 -2.58477e+05 6.11691e+02 -1.44098e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50970e+04 -8.90012e+04 4.34759e+05 2.94911e+02 2.91181e+02 Constr. rmsd 2.83413e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13701999 vol min/aver 0.274! load imb.: force 10.5% pme mesh/force 1.101 Step Time 13702000 27404.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47920e+03 2.43801e+04 1.78820e+04 1.72731e+02 3.25029e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53353e+04 -2.30721e+03 -2.58613e+05 6.17293e+02 -1.44804e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52223e+04 -8.95813e+04 4.34818e+05 2.95581e+02 -1.63020e+01 Constr. rmsd 2.98666e-06 DD step 13702999 vol min/aver 0.273 load imb.: force 9.4% pme mesh/force 1.081 Step Time 13703000 27406.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49461e+03 2.39622e+04 1.80892e+04 1.72607e+02 3.44854e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55497e+04 -2.70176e+03 -2.58213e+05 6.52937e+02 -1.44545e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52682e+04 -8.92763e+04 4.34798e+05 2.95827e+02 -1.75370e+02 Constr. rmsd 3.04302e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 13703999 vol min/aver 0.280! load imb.: force 9.8% pme mesh/force 1.132 Step Time 13704000 27408.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47842e+03 2.43084e+04 1.79521e+04 1.68866e+02 3.53419e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56875e+04 -2.54767e+03 -2.58374e+05 6.12897e+02 -1.44179e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51927e+04 -8.89862e+04 4.34890e+05 2.95423e+02 7.50124e+02 Constr. rmsd 2.96590e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13704999 vol min/aver 0.291! load imb.: force 8.8% pme mesh/force 1.086 Step Time 13705000 27410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36708e+03 2.41037e+04 1.80406e+04 1.90680e+02 3.42915e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58360e+04 -2.35036e+03 -2.59146e+05 6.27519e+02 -1.44902e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62018e+04 -8.87000e+04 4.34851e+05 3.00824e+02 -4.81424e+01 Constr. rmsd 3.04976e-06 DD step 13705999 vol min/aver 0.294 load imb.: force 9.2% pme mesh/force 1.114 Step Time 13706000 27412.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29167e+03 2.41075e+04 1.80239e+04 2.08874e+02 3.57550e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58094e+04 -2.38009e+03 -2.58853e+05 6.26883e+02 -1.44590e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50876e+04 -8.95019e+04 4.34730e+05 2.94860e+02 3.70824e+02 Constr. rmsd 2.96616e-06 DD step 13706999 vol min/aver 0.305 load imb.: force 12.1% pme mesh/force 1.091 Step Time 13707000 27414.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48093e+03 2.43003e+04 1.79113e+04 2.36083e+02 3.40625e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57951e+04 -1.76553e+03 -2.59589e+05 6.32076e+02 -1.44592e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57941e+04 -8.87983e+04 4.34863e+05 2.98642e+02 -1.62228e+01 Constr. rmsd 2.95745e-06 DD step 13707999 vol min/aver 0.293 load imb.: force 10.8% pme mesh/force 1.082 Step Time 13708000 27416.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56848e+03 2.42672e+04 1.78068e+04 1.84113e+02 3.39937e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57266e+04 -1.83865e+03 -2.59737e+05 6.11771e+02 -1.45012e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54886e+04 -8.95229e+04 4.34949e+05 2.97007e+02 4.27843e+00 Constr. rmsd 2.95662e-06 DD step 13708999 vol min/aver 0.289 load imb.: force 10.5% pme mesh/force 1.121 Step Time 13709000 27418.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.75630e+03 2.45669e+04 1.79956e+04 2.00801e+02 3.41893e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56882e+04 -2.59351e+03 -2.58354e+05 6.02842e+02 -1.43718e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55063e+04 -8.82120e+04 4.34784e+05 2.97102e+02 -2.00183e+02 Constr. rmsd 2.98878e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13709999 vol min/aver 0.301! load imb.: force 10.3% pme mesh/force 1.082 Step Time 13710000 27420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54430e+03 2.43915e+04 1.80485e+04 1.69861e+02 3.32803e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58808e+04 -2.07499e+03 -2.59226e+05 6.30946e+02 -1.44307e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54319e+04 -8.88749e+04 4.34922e+05 2.96703e+02 -1.90409e+02 Constr. rmsd 3.03060e-06 DD step 13710999 vol min/aver 0.316 load imb.: force 13.1% pme mesh/force 1.110 Step Time 13711000 27422.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48634e+03 2.49870e+04 1.80079e+04 1.59255e+02 3.35473e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57863e+04 -2.31760e+03 -2.59122e+05 6.10482e+02 -1.44048e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54165e+04 -8.86312e+04 4.34914e+05 2.96621e+02 -1.25098e+02 Constr. rmsd 2.97168e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13711999 vol min/aver 0.311! load imb.: force 11.6% pme mesh/force 1.094 Step Time 13712000 27424.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49420e+03 2.42891e+04 1.80179e+04 1.68947e+02 3.35882e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57698e+04 -1.71045e+03 -2.59369e+05 6.49276e+02 -1.44331e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47808e+04 -8.95502e+04 4.34864e+05 2.93218e+02 -6.73997e+01 Constr. rmsd 3.11968e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13712999 vol min/aver 0.291! load imb.: force 10.8% pme mesh/force 1.089 Step Time 13713000 27426.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55482e+03 2.39894e+04 1.79796e+04 1.61409e+02 3.37507e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59964e+04 -1.87998e+03 -2.59872e+05 6.27902e+02 -1.45068e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53112e+04 -8.97563e+04 4.34950e+05 2.96057e+02 8.54740e+01 Constr. rmsd 3.03147e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13713999 vol min/aver 0.285! load imb.: force 13.1% pme mesh/force 1.097 Step Time 13714000 27428.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35900e+03 2.42594e+04 1.79036e+04 1.53718e+02 3.40467e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59511e+04 -2.33129e+03 -2.59061e+05 6.33753e+02 -1.44727e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45874e+04 -9.01400e+04 4.35067e+05 2.92183e+02 2.57377e+02 Constr. rmsd 3.01823e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13714999 vol min/aver 0.277! load imb.: force 10.5% pme mesh/force 1.116 Step Time 13715000 27430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49548e+03 2.41926e+04 1.81430e+04 1.64080e+02 3.42156e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58451e+04 -2.39930e+03 -2.59319e+05 6.25406e+02 -1.44831e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43241e+04 -9.05070e+04 4.35128e+05 2.90774e+02 -1.55943e+01 Constr. rmsd 2.91330e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13715999 vol min/aver 0.291! load imb.: force 10.1% pme mesh/force 1.091 Step Time 13716000 27432.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42457e+03 2.43870e+04 1.79533e+04 2.16366e+02 3.47792e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58640e+04 -2.34203e+03 -2.59333e+05 6.46888e+02 -1.44705e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43941e+04 -9.03110e+04 4.35167e+05 2.91149e+02 -2.92304e+02 Constr. rmsd 2.91512e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13716999 vol min/aver 0.294! load imb.: force 9.9% pme mesh/force 1.110 Step Time 13717000 27434.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35097e+03 2.46772e+04 1.79626e+04 1.66148e+02 3.36602e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57104e+04 -2.37106e+03 -2.58612e+05 6.11209e+02 -1.44138e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49436e+04 -8.91945e+04 4.35122e+05 2.94090e+02 -1.37051e+02 Constr. rmsd 3.00762e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13717999 vol min/aver 0.283! load imb.: force 9.2% pme mesh/force 1.086 Step Time 13718000 27436.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.20280e+03 2.44126e+04 1.79971e+04 1.94879e+02 3.42541e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59436e+04 -1.91264e+03 -2.59226e+05 6.40092e+02 -1.44322e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48189e+04 -8.95035e+04 4.35206e+05 2.93422e+02 3.58698e+02 Constr. rmsd 3.03443e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13718999 vol min/aver 0.304! load imb.: force 10.8% pme mesh/force 1.113 Step Time 13719000 27438.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54139e+03 2.45738e+04 1.81402e+04 1.62720e+02 3.44184e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60528e+04 -2.53253e+03 -2.58295e+05 6.18739e+02 -1.43296e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50947e+04 -8.82015e+04 4.35314e+05 2.94899e+02 -2.07255e+02 Constr. rmsd 2.94606e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13719999 vol min/aver 0.303! load imb.: force 10.0% pme mesh/force 1.086 Step Time 13720000 27440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62614e+03 2.42899e+04 1.79109e+04 1.47675e+02 3.44158e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58762e+04 -1.53647e+03 -2.59760e+05 6.34029e+02 -1.44370e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56466e+04 -8.87230e+04 4.35278e+05 2.97853e+02 6.19098e+02 Constr. rmsd 3.01576e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13720999 vol min/aver 0.323! load imb.: force 11.7% pme mesh/force 1.115 Step Time 13721000 27442.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39889e+03 2.41771e+04 1.79637e+04 1.91439e+02 3.41820e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57750e+04 -2.81693e+03 -2.58113e+05 6.03174e+02 -1.44403e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63312e+04 -8.80717e+04 4.35259e+05 3.01517e+02 -5.07639e+02 Constr. rmsd 3.08983e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13721999 vol min/aver 0.331! load imb.: force 15.2% pme mesh/force 1.079 Step Time 13722000 27444.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41299e+03 2.47204e+04 1.80051e+04 1.64739e+02 3.31648e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58015e+04 -1.91466e+03 -2.59041e+05 6.29169e+02 -1.43905e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63600e+04 -8.75449e+04 4.35269e+05 3.01671e+02 -2.33575e+02 Constr. rmsd 2.99115e-06 DD step 13722999 vol min/aver 0.319 load imb.: force 13.0% pme mesh/force 1.089 Step Time 13723000 27446.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55025e+03 2.43924e+04 1.79667e+04 1.92282e+02 3.41127e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59995e+04 -2.69990e+03 -2.57872e+05 6.49741e+02 -1.43410e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49701e+04 -8.84394e+04 4.35346e+05 2.94232e+02 4.41242e+00 Constr. rmsd 2.92010e-06 DD step 13723999 vol min/aver 0.337 load imb.: force 9.8% pme mesh/force 1.076 Step Time 13724000 27448.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67043e+03 2.47589e+04 1.80033e+04 1.97463e+02 3.29672e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58425e+04 -2.46899e+03 -2.58289e+05 6.66038e+02 -1.43322e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61010e+04 -8.72213e+04 4.35455e+05 3.00285e+02 -4.56446e+02 Constr. rmsd 2.94207e-06 DD step 13724999 vol min/aver 0.327 load imb.: force 8.0% pme mesh/force 1.085 Step Time 13725000 27450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48264e+03 2.44917e+04 1.81827e+04 1.66781e+02 3.37266e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57928e+04 -2.91233e+03 -2.58320e+05 6.01264e+02 -1.44142e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53323e+04 -8.88092e+04 4.35546e+05 2.96170e+02 -2.03912e+02 Constr. rmsd 2.99310e-06 DD step 13725999 vol min/aver 0.323 load imb.: force 12.8% pme mesh/force 1.055 Step Time 13726000 27452.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55642e+03 2.39989e+04 1.81175e+04 2.01400e+02 3.35925e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57034e+04 -2.32653e+03 -2.58313e+05 6.34738e+02 -1.44068e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53828e+04 -8.86852e+04 4.35381e+05 2.96440e+02 -4.50809e+02 Constr. rmsd 2.99298e-06 DD step 13726999 vol min/aver 0.332 load imb.: force 10.2% pme mesh/force 1.074 Step Time 13727000 27454.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48213e+03 2.41146e+04 1.80093e+04 1.70550e+02 3.37333e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57222e+04 -2.29072e+03 -2.58457e+05 6.07703e+02 -1.44268e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53914e+04 -8.88764e+04 4.35497e+05 2.96486e+02 -3.91381e+02 Constr. rmsd 3.06959e-06 DD step 13727999 vol min/aver 0.333 load imb.: force 11.7% pme mesh/force 1.087 Step Time 13728000 27456.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62659e+03 2.40705e+04 1.81360e+04 1.78010e+02 3.50792e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57461e+04 -2.72779e+03 -2.58691e+05 6.35354e+02 -1.44519e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48339e+04 -8.96849e+04 4.35549e+05 2.93503e+02 -3.88464e+02 Constr. rmsd 2.89912e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13728999 vol min/aver 0.334! load imb.: force 11.8% pme mesh/force 1.052 Step Time 13729000 27458.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35526e+03 2.42464e+04 1.79204e+04 1.55155e+02 3.47911e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58514e+04 -3.04959e+03 -2.58144e+05 6.11100e+02 -1.44575e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53747e+04 -8.92000e+04 4.35676e+05 2.96397e+02 1.95680e+02 Constr. rmsd 3.05801e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13729999 vol min/aver 0.330! load imb.: force 9.4% pme mesh/force 1.076 Step Time 13730000 27460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39317e+03 2.43575e+04 1.80817e+04 2.01332e+02 3.51767e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57007e+04 -2.21833e+03 -2.58763e+05 6.30885e+02 -1.44099e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61473e+04 -8.79513e+04 4.35659e+05 3.00533e+02 1.83314e+02 Constr. rmsd 3.10461e-06 DD step 13730999 vol min/aver 0.329 load imb.: force 9.8% pme mesh/force 1.082 Step Time 13731000 27462.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53112e+03 2.44415e+04 1.79115e+04 1.89519e+02 3.43743e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57754e+04 -2.89774e+03 -2.57631e+05 6.05591e+02 -1.43637e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50809e+04 -8.85561e+04 4.35686e+05 2.94825e+02 2.19468e+01 Constr. rmsd 2.92438e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13731999 vol min/aver 0.332! load imb.: force 12.3% pme mesh/force 1.076 Step Time 13732000 27464.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39086e+03 2.47280e+04 1.79066e+04 1.78429e+02 3.33516e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57235e+04 -2.10898e+03 -2.58342e+05 6.23665e+02 -1.43564e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55431e+04 -8.80213e+04 4.35728e+05 2.97299e+02 3.58456e+01 Constr. rmsd 3.02756e-06 DD step 13732999 vol min/aver 0.329 load imb.: force 12.7% pme mesh/force 1.078 Step Time 13733000 27466.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43191e+03 2.38070e+04 1.80594e+04 1.79533e+02 3.48058e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57423e+04 -1.81240e+03 -2.59191e+05 5.91882e+02 -1.44711e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50261e+04 -8.96848e+04 4.35951e+05 2.94531e+02 6.23024e+02 Constr. rmsd 2.96486e-06 DD step 13733999 vol min/aver 0.318 load imb.: force 10.8% pme mesh/force 1.054 Step Time 13734000 27468.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33989e+03 2.44638e+04 1.81406e+04 1.89990e+02 3.46226e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58000e+04 -1.95230e+03 -2.59258e+05 6.44587e+02 -1.44169e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55207e+04 -8.86481e+04 4.35798e+05 2.97179e+02 2.30473e+02 Constr. rmsd 3.14875e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 13734999 vol min/aver 0.315! load imb.: force 10.8% pme mesh/force 1.141 Step Time 13735000 27470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34883e+03 2.48002e+04 1.79622e+04 1.96664e+02 3.43878e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58424e+04 -2.27099e+03 -2.58677e+05 6.14603e+02 -1.43745e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52898e+04 -8.84549e+04 4.35851e+05 2.95943e+02 9.55896e+01 Constr. rmsd 2.98904e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13735999 vol min/aver 0.317! load imb.: force 12.0% pme mesh/force 1.075 Step Time 13736000 27472.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64750e+03 2.43798e+04 1.79915e+04 1.70315e+02 3.39443e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54677e+04 -2.81592e+03 -2.57822e+05 6.14710e+02 -1.43972e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57180e+04 -8.82540e+04 4.35806e+05 2.98235e+02 -2.75239e+02 Constr. rmsd 3.07166e-06 DD step 13736999 vol min/aver 0.323 load imb.: force 14.6% pme mesh/force 1.103 Step Time 13737000 27474.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62427e+03 2.44430e+04 1.81628e+04 1.82669e+02 3.44540e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57832e+04 -2.56923e+03 -2.58390e+05 6.29733e+02 -1.43688e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56129e+04 -8.80749e+04 4.35927e+05 2.97672e+02 5.26626e+01 Constr. rmsd 3.21069e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13737999 vol min/aver 0.313! load imb.: force 16.3% pme mesh/force 1.100 Step Time 13738000 27476.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50370e+03 2.43073e+04 1.80127e+04 1.78950e+02 3.46834e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56201e+04 -2.32948e+03 -2.58754e+05 6.20393e+02 -1.44372e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53004e+04 -8.90714e+04 4.35911e+05 2.95999e+02 -7.08743e+01 Constr. rmsd 2.97650e-06 DD step 13738999 vol min/aver 0.312 load imb.: force 13.1% pme mesh/force 1.089 Step Time 13739000 27478.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53183e+03 2.43284e+04 1.79682e+04 2.01102e+02 3.32391e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57078e+04 -2.46039e+03 -2.58578e+05 6.13400e+02 -1.44364e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56766e+04 -8.86870e+04 4.36053e+05 2.98013e+02 -5.45226e+02 Constr. rmsd 3.07001e-06 DD step 13739999 vol min/aver 0.330 load imb.: force 10.2% pme mesh/force 1.079 Step Time 13740000 27480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54252e+03 2.40545e+04 1.79778e+04 1.83053e+02 3.53349e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55352e+04 -2.26125e+03 -2.58827e+05 6.06678e+02 -1.44655e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55089e+04 -8.91463e+04 4.36129e+05 2.97116e+02 6.57620e+02 Constr. rmsd 3.13151e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13740999 vol min/aver 0.321! load imb.: force 8.0% pme mesh/force 1.101 Step Time 13741000 27482.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44872e+03 2.44660e+04 1.78824e+04 1.72868e+02 3.37772e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56732e+04 -2.65778e+03 -2.58160e+05 6.25249e+02 -1.44172e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55804e+04 -8.85916e+04 4.36198e+05 2.97498e+02 -2.79843e+02 Constr. rmsd 2.98410e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13741999 vol min/aver 0.313! load imb.: force 11.7% pme mesh/force 1.060 Step Time 13742000 27484.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42186e+03 2.44696e+04 1.79622e+04 1.85239e+02 3.46915e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58632e+04 -1.85089e+03 -2.59530e+05 6.30688e+02 -1.44379e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61067e+04 -8.82727e+04 4.36173e+05 3.00315e+02 -6.71049e+00 Constr. rmsd 3.13422e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13742999 vol min/aver 0.300! load imb.: force 10.9% pme mesh/force 1.072 Step Time 13743000 27486.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43080e+03 2.46783e+04 1.80045e+04 1.83576e+02 3.45120e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57397e+04 -2.92877e+03 -2.57739e+05 5.98607e+02 -1.43581e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59038e+04 -8.76776e+04 4.36147e+05 2.99229e+02 1.29489e+02 Constr. rmsd 3.10783e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13743999 vol min/aver 0.283! load imb.: force 12.3% pme mesh/force 1.092 Step Time 13744000 27488.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50818e+03 2.46222e+04 1.81533e+04 1.88902e+02 3.49532e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57049e+04 -2.46293e+03 -2.58792e+05 6.27104e+02 -1.43955e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50808e+04 -8.88741e+04 4.36270e+05 2.94824e+02 1.92019e+02 Constr. rmsd 2.98800e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13744999 vol min/aver 0.278! load imb.: force 11.8% pme mesh/force 1.078 Step Time 13745000 27490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40260e+03 2.42722e+04 1.79587e+04 1.78633e+02 3.44302e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59153e+04 -1.55941e+03 -2.59085e+05 6.58260e+02 -1.43815e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48422e+04 -8.89730e+04 4.36136e+05 2.93547e+02 4.08757e+02 Constr. rmsd 2.96071e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13745999 vol min/aver 0.272! load imb.: force 10.3% pme mesh/force 1.076 Step Time 13746000 27492.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39717e+03 2.41379e+04 1.79773e+04 1.73751e+02 3.37797e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57498e+04 -2.13397e+03 -2.59193e+05 6.29043e+02 -1.44884e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48845e+04 -8.99993e+04 4.36279e+05 2.93774e+02 -1.18213e+02 Constr. rmsd 2.96834e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13746999 vol min/aver 0.285! load imb.: force 10.8% pme mesh/force 1.068 Step Time 13747000 27494.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38098e+03 2.41800e+04 1.78929e+04 1.83523e+02 3.40001e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58226e+04 -2.59162e+03 -2.58640e+05 6.23986e+02 -1.44747e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51408e+04 -8.96067e+04 4.36391e+05 2.95145e+02 2.38182e+02 Constr. rmsd 2.90819e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13747999 vol min/aver 0.286! load imb.: force 12.0% pme mesh/force 1.064 Step Time 13748000 27496.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51740e+03 2.40778e+04 1.79499e+04 1.75797e+02 3.43706e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61326e+04 -2.59664e+03 -2.59008e+05 6.10447e+02 -1.44704e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56313e+04 -8.90724e+04 4.36452e+05 2.97771e+02 -2.47159e+01 Constr. rmsd 2.96059e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 13748999 vol min/aver 0.298! load imb.: force 17.2% pme mesh/force 1.067 Step Time 13749000 27498.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35401e+03 2.42493e+04 1.79342e+04 2.06242e+02 3.44985e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61106e+04 -1.91516e+03 -2.60156e+05 6.22734e+02 -1.45144e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50395e+04 -9.01048e+04 4.36562e+05 2.94603e+02 1.63358e+02 Constr. rmsd 2.88384e-06 DD step 13749999 vol min/aver 0.302 load imb.: force 11.8% pme mesh/force 1.146 Step Time 13750000 27500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30984e+03 2.42594e+04 1.78847e+04 1.60629e+02 3.43664e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59269e+04 -2.22306e+03 -2.59542e+05 5.88419e+02 -1.45198e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46175e+04 -9.05806e+04 4.36658e+05 2.92344e+02 -4.19992e+01 Constr. rmsd 2.98892e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13750999 vol min/aver 0.289! load imb.: force 11.4% pme mesh/force 1.114 Step Time 13751000 27502.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43013e+03 2.45498e+04 1.81049e+04 1.98253e+02 3.42932e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59485e+04 -2.28325e+03 -2.59168e+05 6.10585e+02 -1.44180e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52881e+04 -8.88916e+04 4.36694e+05 2.95934e+02 4.61184e+01 Constr. rmsd 2.87446e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 13751999 vol min/aver 0.269! load imb.: force 10.6% pme mesh/force 1.072 Step Time 13752000 27504.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39359e+03 2.44038e+04 1.80333e+04 2.04129e+02 3.50101e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59465e+04 -2.69235e+03 -2.59264e+05 5.96129e+02 -1.44877e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53572e+04 -8.95202e+04 4.36843e+05 2.96303e+02 4.63109e+00 Constr. rmsd 3.01239e-06 DD step 13752999 vol min/aver 0.260 load imb.: force 12.5% pme mesh/force 1.091 Step Time 13753000 27506.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45349e+03 2.40220e+04 1.78909e+04 1.83796e+02 3.45168e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58931e+04 -2.26496e+03 -2.58762e+05 6.34757e+02 -1.44497e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51429e+04 -8.93538e+04 4.36751e+05 2.95157e+02 5.14641e+02 Constr. rmsd 2.95897e-06 DD step 13753999 vol min/aver 0.269 load imb.: force 12.2% pme mesh/force 1.105 Step Time 13754000 27508.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50064e+03 2.44466e+04 1.78593e+04 1.84684e+02 3.37476e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57107e+04 -2.72487e+03 -2.58486e+05 6.46587e+02 -1.44487e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55867e+04 -8.89004e+04 4.36602e+05 2.97532e+02 2.75057e+01 Constr. rmsd 2.98959e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13754999 vol min/aver 0.304! load imb.: force 12.0% pme mesh/force 1.120 Step Time 13755000 27510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25607e+03 2.44103e+04 1.77532e+04 1.95702e+02 3.42428e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56862e+04 -2.66189e+03 -2.58511e+05 6.27662e+02 -1.44819e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44377e+04 -9.03814e+04 4.36676e+05 2.91382e+02 -6.30350e+01 Constr. rmsd 2.93254e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13755999 vol min/aver 0.299! load imb.: force 12.4% pme mesh/force 1.040 Step Time 13756000 27512.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45986e+03 2.43210e+04 1.78186e+04 2.40543e+02 3.44502e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56641e+04 -2.44412e+03 -2.58842e+05 6.00787e+02 -1.44736e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43244e+04 -9.04114e+04 4.36874e+05 2.90776e+02 9.79936e+01 Constr. rmsd 2.97908e-06 DD step 13756999 vol min/aver 0.301 load imb.: force 11.5% pme mesh/force 1.080 Step Time 13757000 27514.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37271e+03 2.41185e+04 1.79980e+04 1.85720e+02 3.46372e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58561e+04 -2.24048e+03 -2.59171e+05 6.05362e+02 -1.44812e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47441e+04 -9.00677e+04 4.36934e+05 2.93022e+02 1.93088e+02 Constr. rmsd 2.90309e-06 DD step 13757999 vol min/aver 0.315 load imb.: force 10.3% pme mesh/force 1.070 Step Time 13758000 27516.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57765e+03 2.40781e+04 1.81437e+04 1.65171e+02 3.47120e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57770e+04 -1.84847e+03 -2.59916e+05 6.37911e+02 -1.44913e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52156e+04 -8.96978e+04 4.36942e+05 2.95546e+02 1.50731e+02 Constr. rmsd 3.07937e-06 DD step 13758999 vol min/aver 0.329 load imb.: force 10.4% pme mesh/force 1.084 Step Time 13759000 27518.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48578e+03 2.48358e+04 1.81412e+04 1.65931e+02 3.48101e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58160e+04 -2.41116e+03 -2.59150e+05 5.94505e+02 -1.44041e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55289e+04 -8.85120e+04 4.36981e+05 2.97223e+02 3.97204e+02 Constr. rmsd 2.98539e-06 DD step 13759999 vol min/aver 0.311 load imb.: force 11.8% pme mesh/force 1.113 Step Time 13760000 27520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38399e+03 2.44314e+04 1.78504e+04 2.30085e+02 3.32645e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58027e+04 -1.96586e+03 -2.59501e+05 6.31711e+02 -1.44811e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51697e+04 -8.96409e+04 4.36873e+05 2.95300e+02 -2.84833e+02 Constr. rmsd 2.99593e-06 DD step 13760999 vol min/aver 0.305 load imb.: force 11.7% pme mesh/force 1.052 Step Time 13761000 27522.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40768e+03 2.37824e+04 1.79986e+04 1.92100e+02 3.51282e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61715e+04 -1.65139e+03 -2.59595e+05 5.86091e+02 -1.44596e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53906e+04 -8.92050e+04 4.36845e+05 2.96483e+02 1.85819e+02 Constr. rmsd 3.04432e-06 DD step 13761999 vol min/aver 0.294 load imb.: force 11.5% pme mesh/force 1.093 Step Time 13762000 27524.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44548e+03 2.41333e+04 1.80036e+04 1.99684e+02 3.46748e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58467e+04 -2.47322e+03 -2.58592e+05 6.49748e+02 -1.44320e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56207e+04 -8.86989e+04 4.36939e+05 2.97714e+02 1.92767e+02 Constr. rmsd 2.97042e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 13762999 vol min/aver 0.304! load imb.: force 12.4% pme mesh/force 1.084 Step Time 13763000 27526.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37682e+03 2.42773e+04 1.80428e+04 1.73217e+02 3.49285e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55608e+04 -1.84606e+03 -2.59164e+05 6.28396e+02 -1.44457e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50696e+04 -8.93879e+04 4.36886e+05 2.94764e+02 1.12906e+02 Constr. rmsd 2.80064e-06 DD step 13763999 vol min/aver 0.317 load imb.: force 18.6% pme mesh/force 1.032 Step Time 13764000 27528.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62550e+03 2.43616e+04 1.78969e+04 1.98753e+02 3.36106e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57629e+04 -2.78575e+03 -2.58353e+05 6.56219e+02 -1.44276e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52320e+04 -8.90439e+04 4.36878e+05 2.95633e+02 -5.26161e+02 Constr. rmsd 2.91347e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13764999 vol min/aver 0.294! load imb.: force 10.8% pme mesh/force 1.154 Step Time 13765000 27530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59052e+03 2.45411e+04 1.79236e+04 1.54181e+02 3.34636e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55435e+04 -2.57783e+03 -2.58293e+05 6.32278e+02 -1.44139e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52792e+04 -8.88599e+04 4.36987e+05 2.95886e+02 -4.74759e+02 Constr. rmsd 3.07672e-06 DD step 13765999 vol min/aver 0.306 load imb.: force 13.1% pme mesh/force 1.098 Step Time 13766000 27532.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67830e+03 2.47287e+04 1.81277e+04 1.82343e+02 3.44838e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57601e+04 -2.33772e+03 -2.59028e+05 6.20068e+02 -1.43820e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57685e+04 -8.80517e+04 4.37009e+05 2.98505e+02 -1.71291e+02 Constr. rmsd 3.04573e-06 DD step 13766999 vol min/aver 0.299 load imb.: force 13.1% pme mesh/force 1.083 Step Time 13767000 27534.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53237e+03 2.46187e+04 1.79875e+04 1.30644e+02 3.32231e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56104e+04 -2.06875e+03 -2.59286e+05 6.52573e+02 -1.44500e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47905e+04 -8.97093e+04 4.37152e+05 2.93270e+02 -4.57838e+02 Constr. rmsd 3.00592e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13767999 vol min/aver 0.276! load imb.: force 10.0% pme mesh/force 1.102 Step Time 13768000 27536.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59691e+03 2.43345e+04 1.80602e+04 1.80969e+02 3.42136e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59593e+04 -1.84299e+03 -2.59530e+05 5.83146e+02 -1.44236e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51612e+04 -8.90752e+04 4.37113e+05 2.95255e+02 -2.50370e+02 Constr. rmsd 2.96703e-06 DD step 13768999 vol min/aver 0.287 load imb.: force 11.5% pme mesh/force 1.114 Step Time 13769000 27538.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51931e+03 2.40839e+04 1.79834e+04 1.94914e+02 3.40335e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56899e+04 -2.27940e+03 -2.59573e+05 5.81067e+02 -1.45396e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51966e+04 -9.01998e+04 4.37218e+05 2.95444e+02 2.48002e+02 Constr. rmsd 2.97589e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13769999 vol min/aver 0.291! load imb.: force 12.3% pme mesh/force 1.085 Step Time 13770000 27540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37773e+03 2.40500e+04 1.79238e+04 1.73617e+02 3.55003e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60054e+04 -2.29374e+03 -2.59913e+05 6.20421e+02 -1.45506e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46145e+04 -9.08912e+04 4.37255e+05 2.92328e+02 3.97186e+02 Constr. rmsd 2.88008e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13770999 vol min/aver 0.288! load imb.: force 11.8% pme mesh/force 1.160 Step Time 13771000 27542.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51691e+03 2.37781e+04 1.78908e+04 2.33150e+02 3.40633e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60678e+04 -2.15283e+03 -2.59606e+05 5.98660e+02 -1.45267e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47950e+04 -9.04722e+04 4.37163e+05 2.93294e+02 1.98023e+02 Constr. rmsd 3.02964e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13771999 vol min/aver 0.285! load imb.: force 10.0% pme mesh/force 1.132 Step Time 13772000 27544.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47156e+03 2.37450e+04 1.80859e+04 1.83167e+02 3.47994e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61326e+04 -2.20426e+03 -2.60086e+05 5.81871e+02 -1.45610e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52808e+04 -9.03292e+04 4.37317e+05 2.95895e+02 2.53388e+02 Constr. rmsd 2.90718e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13772999 vol min/aver 0.305! load imb.: force 8.5% pme mesh/force 1.101 Step Time 13773000 27546.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47084e+03 2.42838e+04 1.80929e+04 2.10899e+02 3.36983e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60210e+04 -2.07827e+03 -2.59648e+05 6.31222e+02 -1.44646e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53148e+04 -8.93314e+04 4.37406e+05 2.96077e+02 5.06211e+02 Constr. rmsd 2.92473e-06 DD step 13773999 vol min/aver 0.307 load imb.: force 10.5% pme mesh/force 1.133 Step Time 13774000 27548.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34976e+03 2.38583e+04 1.77955e+04 1.72287e+02 3.39835e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58986e+04 -2.02710e+03 -2.59696e+05 6.31043e+02 -1.45619e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48310e+04 -9.07884e+04 4.37524e+05 2.93487e+02 3.71633e+02 Constr. rmsd 3.00670e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13774999 vol min/aver 0.318! load imb.: force 10.1% pme mesh/force 1.128 Step Time 13775000 27550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25875e+03 2.44555e+04 1.80776e+04 1.74459e+02 3.47967e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59917e+04 -3.08868e+03 -2.58781e+05 5.77719e+02 -1.44854e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43959e+04 -9.04584e+04 4.37473e+05 2.91158e+02 -2.46132e+02 Constr. rmsd 3.13824e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13775999 vol min/aver 0.319! load imb.: force 8.7% pme mesh/force 1.145 Step Time 13776000 27552.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55682e+03 2.41233e+04 1.77746e+04 1.87969e+02 3.43992e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59438e+04 -1.95546e+03 -2.59422e+05 5.75857e+02 -1.44775e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57828e+04 -8.89920e+04 4.37562e+05 2.98581e+02 7.82373e+01 Constr. rmsd 3.03392e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13776999 vol min/aver 0.330! load imb.: force 10.4% pme mesh/force 1.111 Step Time 13777000 27554.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41342e+03 2.44396e+04 1.80053e+04 1.96422e+02 3.42239e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58728e+04 -3.28171e+03 -2.58421e+05 6.05299e+02 -1.44747e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54074e+04 -8.93400e+04 4.37557e+05 2.96572e+02 -3.46030e+02 Constr. rmsd 2.95356e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13777999 vol min/aver 0.329! load imb.: force 11.7% pme mesh/force 1.074 Step Time 13778000 27556.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38729e+03 2.42967e+04 1.78343e+04 1.55050e+02 3.46156e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58933e+04 -3.19455e+03 -2.58181e+05 5.97210e+02 -1.44750e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49155e+04 -8.98345e+04 4.37493e+05 2.93939e+02 -1.50348e+02 Constr. rmsd 3.05945e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13778999 vol min/aver 0.309! load imb.: force 12.0% pme mesh/force 1.115 Step Time 13779000 27558.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61671e+03 2.43049e+04 1.80169e+04 1.81170e+02 3.46605e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57889e+04 -2.66389e+03 -2.58257e+05 6.32560e+02 -1.43914e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60969e+04 -8.78168e+04 4.37505e+05 3.00263e+02 -2.57558e+00 Constr. rmsd 3.00075e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13779999 vol min/aver 0.296! load imb.: force 9.5% pme mesh/force 1.088 Step Time 13780000 27560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46181e+03 2.45135e+04 1.81237e+04 1.95917e+02 3.45909e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57840e+04 -2.58757e+03 -2.58804e+05 6.18944e+02 -1.44235e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58414e+04 -8.83934e+04 4.37545e+05 2.98895e+02 -2.29336e+02 Constr. rmsd 2.96591e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13780999 vol min/aver 0.307! load imb.: force 10.4% pme mesh/force 1.107 Step Time 13781000 27562.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48362e+03 2.42969e+04 1.82700e+04 2.02834e+02 3.38353e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56526e+04 -1.97639e+03 -2.58595e+05 6.05975e+02 -1.43676e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46524e+04 -8.90234e+04 4.37509e+05 2.92531e+02 -3.64839e+02 Constr. rmsd 2.94980e-06 DD step 13781999 vol min/aver 0.317 load imb.: force 8.8% pme mesh/force 1.105 Step Time 13782000 27564.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46840e+03 2.42708e+04 1.81281e+04 2.17849e+02 3.47332e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54727e+04 -1.87327e+03 -2.59245e+05 6.38929e+02 -1.44448e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52423e+04 -8.92059e+04 4.37610e+05 2.95688e+02 2.73182e+02 Constr. rmsd 2.89481e-06 DD step 13782999 vol min/aver 0.289 load imb.: force 11.7% pme mesh/force 1.114 Step Time 13783000 27566.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69998e+03 2.43786e+04 1.81438e+04 2.28146e+02 3.35599e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57786e+04 -2.90891e+03 -2.57544e+05 6.10275e+02 -1.43258e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58338e+04 -8.74240e+04 4.37558e+05 2.98855e+02 -3.45034e+02 Constr. rmsd 3.03228e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 13783999 vol min/aver 0.299! load imb.: force 14.8% pme mesh/force 1.057 Step Time 13784000 27568.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47186e+03 2.43763e+04 1.80500e+04 1.88028e+02 3.50890e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56742e+04 -1.60238e+03 -2.59250e+05 6.05987e+02 -1.43977e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59388e+04 -8.80385e+04 4.37559e+05 2.99416e+02 2.36344e+02 Constr. rmsd 3.05390e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13784999 vol min/aver 0.308! load imb.: force 9.5% pme mesh/force 1.127 Step Time 13785000 27570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59163e+03 2.41644e+04 1.80482e+04 1.51811e+02 3.59363e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59096e+04 -2.16116e+03 -2.59206e+05 6.47484e+02 -1.44260e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55827e+04 -8.86775e+04 4.37686e+05 2.97511e+02 1.14057e+02 Constr. rmsd 2.96516e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13785999 vol min/aver 0.307! load imb.: force 11.5% pme mesh/force 1.109 Step Time 13786000 27572.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35615e+03 2.42912e+04 1.79622e+04 1.64783e+02 3.46325e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57832e+04 -2.59592e+03 -2.58668e+05 5.88812e+02 -1.44655e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49010e+04 -8.97535e+04 4.37716e+05 2.93862e+02 2.72284e+02 Constr. rmsd 2.97015e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13786999 vol min/aver 0.307! load imb.: force 9.2% pme mesh/force 1.123 Step Time 13787000 27574.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53235e+03 2.44657e+04 1.81011e+04 1.75979e+02 3.48551e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59013e+04 -3.12661e+03 -2.58925e+05 5.72096e+02 -1.44818e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48007e+04 -9.00169e+04 4.37936e+05 2.93325e+02 -2.32329e+01 Constr. rmsd 2.83882e-06 DD step 13787999 vol min/aver 0.296 load imb.: force 14.1% pme mesh/force 1.116 Step Time 13788000 27576.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51784e+03 2.45176e+04 1.79998e+04 1.78749e+02 3.47879e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57682e+04 -3.04854e+03 -2.58788e+05 6.43826e+02 -1.44732e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50104e+04 -8.97217e+04 4.38008e+05 2.94447e+02 -3.41335e+02 Constr. rmsd 2.98937e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13788999 vol min/aver 0.307! load imb.: force 10.7% pme mesh/force 1.107 Step Time 13789000 27578.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47826e+03 2.46381e+04 1.79098e+04 1.88485e+02 3.40430e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56152e+04 -2.22004e+03 -2.59196e+05 6.06888e+02 -1.44575e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51598e+04 -8.94153e+04 4.38063e+05 2.95247e+02 3.21847e+02 Constr. rmsd 2.96939e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13789999 vol min/aver 0.315! load imb.: force 9.1% pme mesh/force 1.135 Step Time 13790000 27580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59182e+03 2.47490e+04 1.80469e+04 1.46043e+02 3.47947e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58646e+04 -2.48919e+03 -2.58550e+05 5.97842e+02 -1.43563e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58255e+04 -8.77377e+04 4.38024e+05 2.98810e+02 -1.59968e+02 Constr. rmsd 3.14912e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13790999 vol min/aver 0.325! load imb.: force 9.8% pme mesh/force 1.134 Step Time 13791000 27582.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43261e+03 2.46616e+04 1.79210e+04 1.73674e+02 3.40640e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59276e+04 -2.32295e+03 -2.59290e+05 5.67797e+02 -1.44522e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52964e+04 -8.92257e+04 4.38190e+05 2.95978e+02 1.78709e+02 Constr. rmsd 2.89727e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13791999 vol min/aver 0.329! load imb.: force 13.7% pme mesh/force 1.081 Step Time 13792000 27584.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45979e+03 2.44862e+04 1.79558e+04 1.70359e+02 3.48572e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58321e+04 -2.48924e+03 -2.58546e+05 6.15541e+02 -1.44030e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52840e+04 -8.87455e+04 4.38064e+05 2.95912e+02 -6.41924e+01 Constr. rmsd 3.10933e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 13792999 vol min/aver 0.336! load imb.: force 10.7% pme mesh/force 1.142 Step Time 13793000 27586.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47290e+03 2.43839e+04 1.81559e+04 1.75559e+02 3.44524e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58698e+04 -2.64666e+03 -2.58568e+05 6.31374e+02 -1.44080e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59889e+04 -8.80908e+04 4.38090e+05 2.99685e+02 -9.49501e+01 Constr. rmsd 3.11501e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 13793999 vol min/aver 0.347! load imb.: force 16.2% pme mesh/force 1.047 Step Time 13794000 27588.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60758e+03 2.43545e+04 1.79249e+04 2.11357e+02 3.45821e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57847e+04 -1.99426e+03 -2.59236e+05 6.27752e+02 -1.44261e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54946e+04 -8.87665e+04 4.38110e+05 2.97039e+02 1.24150e+02 Constr. rmsd 2.91522e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13794999 vol min/aver 0.337! load imb.: force 9.8% pme mesh/force 1.092 Step Time 13795000 27590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49600e+03 2.39609e+04 1.81431e+04 1.69092e+02 3.59111e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60464e+04 -1.74089e+03 -2.60410e+05 5.75922e+02 -1.45168e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57930e+04 -8.93751e+04 4.38281e+05 2.98636e+02 5.56533e+02 Constr. rmsd 2.91380e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13795999 vol min/aver 0.344! load imb.: force 8.9% pme mesh/force 1.100 Step Time 13796000 27592.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37219e+03 2.45428e+04 1.81569e+04 1.77438e+02 3.42304e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56948e+04 -1.87333e+03 -2.59783e+05 5.81444e+02 -1.44708e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50408e+04 -8.96668e+04 4.38317e+05 2.94610e+02 4.11872e+02 Constr. rmsd 2.92733e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13796999 vol min/aver 0.324! load imb.: force 11.1% pme mesh/force 1.077 Step Time 13797000 27594.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32527e+03 2.44109e+04 1.82587e+04 1.83022e+02 3.58791e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57383e+04 -2.39810e+03 -2.59005e+05 6.65292e+02 -1.44234e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51977e+04 -8.90364e+04 4.38449e+05 2.95450e+02 4.96607e+02 Constr. rmsd 3.02211e-06 DD step 13797999 vol min/aver 0.328 load imb.: force 11.5% pme mesh/force 1.066 Step Time 13798000 27596.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42476e+03 2.42585e+04 1.82135e+04 1.90281e+02 3.54574e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58675e+04 -2.29365e+03 -2.59564e+05 6.29619e+02 -1.44728e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52965e+04 -8.94311e+04 4.38458e+05 2.95979e+02 3.29116e+02 Constr. rmsd 3.07320e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13798999 vol min/aver 0.329! load imb.: force 11.6% pme mesh/force 1.098 Step Time 13799000 27598.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33048e+03 2.43159e+04 1.81527e+04 1.89507e+02 3.43848e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57526e+04 -2.48881e+03 -2.58928e+05 5.79107e+02 -1.44659e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53421e+04 -8.93164e+04 4.38376e+05 2.96223e+02 1.22070e+02 Constr. rmsd 2.94519e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13799999 vol min/aver 0.324! load imb.: force 11.2% pme mesh/force 1.060 Step Time 13800000 27600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62209e+03 2.41749e+04 1.80468e+04 1.61715e+02 3.46880e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56711e+04 -2.16862e+03 -2.59379e+05 6.07578e+02 -1.44795e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55132e+04 -8.92817e+04 4.38433e+05 2.97139e+02 2.31905e+02 Constr. rmsd 2.99444e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13800999 vol min/aver 0.319! load imb.: force 11.6% pme mesh/force 1.086 Step Time 13801000 27602.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30639e+03 2.45414e+04 1.80951e+04 1.98328e+02 3.42853e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56396e+04 -2.41740e+03 -2.58533e+05 5.92704e+02 -1.44149e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48668e+04 -8.92818e+04 4.38445e+05 2.93679e+02 3.94664e+02 Constr. rmsd 3.09531e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 13801999 vol min/aver 0.320! load imb.: force 11.1% pme mesh/force 1.126 Step Time 13802000 27604.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45419e+03 2.45203e+04 1.80810e+04 2.13592e+02 3.44827e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57592e+04 -2.18931e+03 -2.58751e+05 5.83220e+02 -1.43880e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54502e+04 -8.84300e+04 4.38390e+05 2.96802e+02 -1.51112e+02 Constr. rmsd 3.02029e-06 DD step 13802999 vol min/aver 0.302 load imb.: force 18.1% pme mesh/force 1.076 Step Time 13803000 27606.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51285e+03 2.44587e+04 1.79431e+04 1.75792e+02 3.42169e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56554e+04 -1.75219e+03 -2.59593e+05 6.52535e+02 -1.44525e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59937e+04 -8.85316e+04 4.38467e+05 2.99710e+02 6.29143e+01 Constr. rmsd 3.13729e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13803999 vol min/aver 0.313! load imb.: force 12.9% pme mesh/force 1.106 Step Time 13804000 27608.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45933e+03 2.44745e+04 1.80674e+04 2.07293e+02 3.43806e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56752e+04 -1.60791e+03 -2.59292e+05 6.12184e+02 -1.43966e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60795e+04 -8.78864e+04 4.38486e+05 3.00170e+02 2.30461e+02 Constr. rmsd 3.10021e-06 DD step 13804999 vol min/aver 0.323 load imb.: force 9.2% pme mesh/force 1.093 Step Time 13805000 27610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52322e+03 2.43214e+04 1.80980e+04 1.52378e+02 3.33451e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57969e+04 -2.30627e+03 -2.58828e+05 5.96103e+02 -1.44312e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52022e+04 -8.91098e+04 4.38494e+05 2.95474e+02 -3.06056e+02 Constr. rmsd 2.99864e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 13805999 vol min/aver 0.323! load imb.: force 11.7% pme mesh/force 1.094 Step Time 13806000 27612.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44386e+03 2.45174e+04 1.79068e+04 1.91238e+02 3.32882e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56995e+04 -2.13325e+03 -2.58912e+05 5.79970e+02 -1.44378e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49583e+04 -8.94200e+04 4.38427e+05 2.94168e+02 -1.20525e+02 Constr. rmsd 2.99595e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13806999 vol min/aver 0.331! load imb.: force 8.6% pme mesh/force 1.126 Step Time 13807000 27614.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64978e+03 2.45316e+04 1.82126e+04 1.79125e+02 3.46303e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58610e+04 -2.46690e+03 -2.58665e+05 6.30385e+02 -1.43604e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59502e+04 -8.76542e+04 4.38530e+05 2.99477e+02 -4.59194e+02 Constr. rmsd 2.95070e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13807999 vol min/aver 0.323! load imb.: force 16.2% pme mesh/force 1.060 Step Time 13808000 27616.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48537e+03 2.46658e+04 1.79536e+04 1.72580e+02 3.31649e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56861e+04 -1.63470e+03 -2.59782e+05 6.06900e+02 -1.44530e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54466e+04 -8.90834e+04 4.38626e+05 2.96782e+02 -1.94931e+02 Constr. rmsd 3.09171e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 13808999 vol min/aver 0.321! load imb.: force 9.2% pme mesh/force 1.102 Step Time 13809000 27618.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53763e+03 2.42209e+04 1.80386e+04 2.13170e+02 3.48149e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58377e+04 -2.14014e+03 -2.59386e+05 6.44926e+02 -1.44552e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52506e+04 -8.93015e+04 4.38673e+05 2.95733e+02 -1.58139e+02 Constr. rmsd 2.99460e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13809999 vol min/aver 0.339! load imb.: force 8.7% pme mesh/force 1.126 Step Time 13810000 27620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48230e+03 2.43725e+04 1.80691e+04 1.68786e+02 3.39723e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60734e+04 -2.13089e+03 -2.59454e+05 6.21460e+02 -1.44400e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53554e+04 -8.90447e+04 4.38614e+05 2.96294e+02 -3.27500e+01 Constr. rmsd 2.94805e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13810999 vol min/aver 0.329! load imb.: force 13.5% pme mesh/force 1.084 Step Time 13811000 27622.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34409e+03 2.42746e+04 1.81626e+04 2.02974e+02 3.59154e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57641e+04 -2.18803e+03 -2.59111e+05 6.20239e+02 -1.44339e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56839e+04 -8.86552e+04 4.38677e+05 2.98052e+02 1.09661e+02 Constr. rmsd 2.98744e-06 DD step 13811999 vol min/aver 0.315 load imb.: force 12.1% pme mesh/force 1.103 Step Time 13812000 27624.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43572e+03 2.43215e+04 1.80077e+04 1.72022e+02 3.49217e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58282e+04 -2.32542e+03 -2.58353e+05 6.11011e+02 -1.43811e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56041e+04 -8.82064e+04 4.38669e+05 2.97625e+02 1.21949e+02 Constr. rmsd 3.02499e-06 DD step 13812999 vol min/aver 0.311 load imb.: force 9.6% pme mesh/force 1.111 Step Time 13813000 27626.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32748e+03 2.42602e+04 1.81675e+04 1.66629e+02 3.49928e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57674e+04 -3.27121e+03 -2.58212e+05 6.20849e+02 -1.44674e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53742e+04 -8.92995e+04 4.38769e+05 2.96395e+02 -1.28102e+02 Constr. rmsd 2.91675e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13813999 vol min/aver 0.326! load imb.: force 10.1% pme mesh/force 1.090 Step Time 13814000 27628.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44406e+03 2.38095e+04 1.78620e+04 2.06819e+02 3.32997e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59665e+04 -2.22323e+03 -2.59435e+05 5.76289e+02 -1.45463e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53783e+04 -9.00844e+04 4.38891e+05 2.96416e+02 -2.30701e+02 Constr. rmsd 3.10441e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13814999 vol min/aver 0.318! load imb.: force 11.1% pme mesh/force 1.081 Step Time 13815000 27630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36181e+03 2.42451e+04 1.80060e+04 1.84133e+02 3.42266e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64169e+04 -2.10278e+03 -2.60203e+05 6.56112e+02 -1.45013e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50969e+04 -8.99166e+04 4.38935e+05 2.94910e+02 -3.17709e+00 Constr. rmsd 3.01034e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13815999 vol min/aver 0.319! load imb.: force 10.8% pme mesh/force 1.083 Step Time 13816000 27632.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36492e+03 2.46966e+04 1.81046e+04 1.62615e+02 3.41902e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61092e+04 -2.55688e+03 -2.59539e+05 5.87035e+02 -1.44652e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49730e+04 -8.96786e+04 4.39000e+05 2.94247e+02 -8.51021e+00 Constr. rmsd 3.05380e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13816999 vol min/aver 0.335! load imb.: force 8.9% pme mesh/force 1.084 Step Time 13817000 27634.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42820e+03 2.44783e+04 1.80958e+04 1.68116e+02 3.53476e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60481e+04 -2.20301e+03 -2.59064e+05 6.29736e+02 -1.43884e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47035e+04 -8.91801e+04 4.38903e+05 2.92804e+02 -1.13542e+02 Constr. rmsd 2.91686e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13817999 vol min/aver 0.330! load imb.: force 11.6% pme mesh/force 1.079 Step Time 13818000 27636.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53159e+03 2.40208e+04 1.80711e+04 2.03156e+02 3.47833e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61875e+04 -2.53569e+03 -2.59307e+05 6.42887e+02 -1.44707e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53203e+04 -8.93869e+04 4.38972e+05 2.96106e+02 -6.36055e+02 Constr. rmsd 3.03247e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13818999 vol min/aver 0.327! load imb.: force 11.3% pme mesh/force 1.084 Step Time 13819000 27638.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40288e+03 2.41923e+04 1.81497e+04 1.78564e+02 3.47373e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60082e+04 -1.27387e+03 -2.60393e+05 5.76258e+02 -1.44686e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52032e+04 -8.94824e+04 4.38980e+05 2.95480e+02 3.04455e+02 Constr. rmsd 3.03460e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13819999 vol min/aver 0.298! load imb.: force 10.2% pme mesh/force 1.077 Step Time 13820000 27640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54949e+03 2.40329e+04 1.79815e+04 1.59905e+02 3.31435e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57620e+04 -2.15226e+03 -2.59023e+05 6.06368e+02 -1.44769e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48391e+04 -8.99299e+04 4.38989e+05 2.93530e+02 -1.57448e+02 Constr. rmsd 2.99604e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13820999 vol min/aver 0.307! load imb.: force 14.3% pme mesh/force 1.037 Step Time 13821000 27642.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51344e+03 2.42960e+04 1.79937e+04 1.72406e+02 3.47110e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61442e+04 -2.89957e+03 -2.58632e+05 5.98924e+02 -1.44341e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47896e+04 -8.95518e+04 4.39253e+05 2.93265e+02 1.77870e+02 Constr. rmsd 2.90578e-06 DD step 13821999 vol min/aver 0.303 load imb.: force 12.0% pme mesh/force 1.089 Step Time 13822000 27644.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31564e+03 2.41057e+04 1.80755e+04 1.47917e+02 3.44716e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59080e+04 -1.71328e+03 -2.60020e+05 6.10886e+02 -1.45122e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54291e+04 -8.96930e+04 4.39264e+05 2.96688e+02 1.71441e+02 Constr. rmsd 2.93404e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13822999 vol min/aver 0.317! load imb.: force 10.6% pme mesh/force 1.126 Step Time 13823000 27646.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60996e+03 2.40944e+04 1.78543e+04 1.95383e+02 3.36734e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58072e+04 -2.53075e+03 -2.59185e+05 5.66337e+02 -1.45221e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57161e+04 -8.95046e+04 4.39259e+05 2.98225e+02 1.13580e+02 Constr. rmsd 3.06013e-06 DD step 13823999 vol min/aver 0.292 load imb.: force 10.8% pme mesh/force 1.070 Step Time 13824000 27648.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37149e+03 2.43300e+04 1.79908e+04 1.74367e+02 3.32884e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58504e+04 -2.73073e+03 -2.59085e+05 6.35348e+02 -1.45134e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59217e+04 -8.92127e+04 4.39176e+05 2.99325e+02 -4.10473e+02 Constr. rmsd 2.97919e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13824999 vol min/aver 0.268! load imb.: force 13.0% pme mesh/force 1.082 Step Time 13825000 27650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58259e+03 2.44714e+04 1.80924e+04 2.30034e+02 3.40373e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58625e+04 -2.17694e+03 -2.58627e+05 6.03678e+02 -1.43558e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49444e+04 -8.86131e+04 4.39246e+05 2.94094e+02 -4.34593e+02 Constr. rmsd 2.90863e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13825999 vol min/aver 0.308! load imb.: force 10.3% pme mesh/force 1.133 Step Time 13826000 27652.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57634e+03 2.41213e+04 1.79822e+04 1.86377e+02 3.40048e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57511e+04 -2.59226e+03 -2.58592e+05 6.17367e+02 -1.44549e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50345e+04 -8.95146e+04 4.39119e+05 2.94576e+02 -3.10865e+02 Constr. rmsd 2.83105e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13826999 vol min/aver 0.296! load imb.: force 12.1% pme mesh/force 1.102 Step Time 13827000 27654.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51052e+03 2.44394e+04 1.81618e+04 1.94010e+02 3.38262e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59053e+04 -2.40424e+03 -2.58893e+05 6.15845e+02 -1.44088e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43730e+04 -8.97152e+04 4.39157e+05 2.91036e+02 -3.51227e+02 Constr. rmsd 3.06455e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13827999 vol min/aver 0.296! load imb.: force 11.3% pme mesh/force 1.096 Step Time 13828000 27656.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36494e+03 2.43703e+04 1.81384e+04 1.79260e+02 3.35871e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55610e+04 -1.79263e+03 -2.59225e+05 6.24407e+02 -1.44420e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50166e+04 -8.94036e+04 4.39146e+05 2.94481e+02 -3.18428e+02 Constr. rmsd 2.93740e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13828999 vol min/aver 0.298! load imb.: force 8.3% pme mesh/force 1.112 Step Time 13829000 27658.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62652e+03 2.39781e+04 1.79748e+04 1.96109e+02 3.46926e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60243e+04 -1.84673e+03 -2.59457e+05 6.39625e+02 -1.44395e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56649e+04 -8.87297e+04 4.39178e+05 2.97950e+02 4.04537e+02 Constr. rmsd 3.01482e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13829999 vol min/aver 0.296! load imb.: force 10.5% pme mesh/force 1.086 Step Time 13830000 27660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38534e+03 2.42511e+04 1.82295e+04 1.94669e+02 3.48830e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56909e+04 -2.20496e+03 -2.58698e+05 6.44018e+02 -1.44019e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48078e+04 -8.92115e+04 4.39171e+05 2.93363e+02 1.91544e+02 Constr. rmsd 3.00689e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13830999 vol min/aver 0.306! load imb.: force 10.3% pme mesh/force 1.067 Step Time 13831000 27662.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61887e+03 2.47546e+04 1.79223e+04 2.13936e+02 3.45568e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56658e+04 -1.99079e+03 -2.58659e+05 6.01995e+02 -1.43417e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54760e+04 -8.79409e+04 4.39266e+05 2.96940e+02 -1.23608e+02 Constr. rmsd 2.96115e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13831999 vol min/aver 0.310! load imb.: force 10.6% pme mesh/force 1.105 Step Time 13832000 27664.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52655e+03 2.43134e+04 1.81973e+04 1.47488e+02 3.40831e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59055e+04 -2.15493e+03 -2.58533e+05 5.84146e+02 -1.43605e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54740e+04 -8.81309e+04 4.39387e+05 2.96928e+02 8.79704e+01 Constr. rmsd 3.05653e-06 DD step 13832999 vol min/aver 0.281 load imb.: force 26.4% pme mesh/force 1.053 Step Time 13833000 27666.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50928e+03 2.43398e+04 1.80702e+04 2.07770e+02 3.35527e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58784e+04 -3.18645e+03 -2.58179e+05 5.81697e+02 -1.44423e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53915e+04 -8.90314e+04 4.39482e+05 2.96487e+02 -4.82735e+02 Constr. rmsd 2.98816e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13833999 vol min/aver 0.281! load imb.: force 14.6% pme mesh/force 1.120 Step Time 13834000 27668.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55382e+03 2.41606e+04 1.78822e+04 2.16095e+02 3.52362e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63350e+04 -2.51190e+03 -2.58884e+05 6.16199e+02 -1.44108e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45896e+04 -8.95187e+04 4.39534e+05 2.92195e+02 9.89634e+01 Constr. rmsd 3.04867e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13834999 vol min/aver 0.301! load imb.: force 12.1% pme mesh/force 1.115 Step Time 13835000 27670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64739e+03 2.41776e+04 1.79463e+04 2.09847e+02 3.40381e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61794e+04 -2.21338e+03 -2.59121e+05 5.98928e+02 -1.44171e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50005e+04 -8.91703e+04 4.39621e+05 2.94395e+02 -2.55467e+02 Constr. rmsd 3.05435e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13835999 vol min/aver 0.300! load imb.: force 10.1% pme mesh/force 1.066 Step Time 13836000 27672.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62846e+03 2.41725e+04 1.78617e+04 2.08146e+02 3.41645e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62185e+04 -2.59010e+03 -2.59025e+05 6.19499e+02 -1.44490e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55166e+04 -8.89730e+04 4.39611e+05 2.97157e+02 -1.02692e+02 Constr. rmsd 2.99424e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13836999 vol min/aver 0.309! load imb.: force 10.4% pme mesh/force 1.102 Step Time 13837000 27674.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24892e+03 2.45985e+04 1.80413e+04 1.72067e+02 3.51161e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60286e+04 -2.65755e+03 -2.58499e+05 5.95239e+02 -1.43960e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54032e+04 -8.85568e+04 4.39674e+05 2.96550e+02 4.15256e+02 Constr. rmsd 3.13938e-06 DD step 13837999 vol min/aver 0.295 load imb.: force 13.1% pme mesh/force 1.110 Step Time 13838000 27676.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57072e+03 2.46438e+04 1.78999e+04 2.05374e+02 3.37427e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60030e+04 -2.12356e+03 -2.58696e+05 6.23708e+02 -1.43499e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55670e+04 -8.79318e+04 4.39612e+05 2.97427e+02 -1.79223e+02 Constr. rmsd 3.03100e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13838999 vol min/aver 0.335! load imb.: force 9.5% pme mesh/force 1.106 Step Time 13839000 27678.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62830e+03 2.41116e+04 1.80532e+04 2.02286e+02 3.39069e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60359e+04 -1.64018e+03 -2.59920e+05 5.94843e+02 -1.44544e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52987e+04 -8.92449e+04 4.39589e+05 2.95990e+02 -1.10553e+02 Constr. rmsd 2.88810e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13839999 vol min/aver 0.335! load imb.: force 9.4% pme mesh/force 1.101 Step Time 13840000 27680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37865e+03 2.43356e+04 1.80016e+04 1.88986e+02 3.40923e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61610e+04 -1.43961e+03 -2.60615e+05 6.08522e+02 -1.44971e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56245e+04 -8.93468e+04 4.39790e+05 2.97734e+02 5.44307e+02 Constr. rmsd 3.03990e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13840999 vol min/aver 0.340! load imb.: force 10.4% pme mesh/force 1.074 Step Time 13841000 27682.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50201e+03 2.46382e+04 1.79770e+04 1.78486e+02 3.42631e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60512e+04 -2.56071e+03 -2.58940e+05 5.86252e+02 -1.44142e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55975e+04 -8.85441e+04 4.39924e+05 2.97590e+02 7.48992e+01 Constr. rmsd 3.06710e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13841999 vol min/aver 0.335! load imb.: force 10.5% pme mesh/force 1.103 Step Time 13842000 27684.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34419e+03 2.42994e+04 1.80022e+04 1.84597e+02 3.51981e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61436e+04 -3.05599e+03 -2.58315e+05 6.28511e+02 -1.44249e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54576e+04 -8.87910e+04 4.39971e+05 2.96841e+02 -1.54470e+02 Constr. rmsd 3.03613e-06 DD step 13842999 vol min/aver 0.333 load imb.: force 9.2% pme mesh/force 1.080 Step Time 13843000 27686.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40308e+03 2.40515e+04 1.79846e+04 1.45874e+02 3.49562e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60364e+04 -1.96536e+03 -2.59571e+05 6.38196e+02 -1.44782e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55524e+04 -8.92291e+04 4.39973e+05 2.97349e+02 -6.52376e+01 Constr. rmsd 3.04852e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13843999 vol min/aver 0.327! load imb.: force 11.9% pme mesh/force 1.128 Step Time 13844000 27688.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50188e+03 2.44863e+04 1.79613e+04 1.72817e+02 3.47026e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60700e+04 -1.88231e+03 -2.59347e+05 6.09100e+02 -1.43957e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57449e+04 -8.82123e+04 4.39900e+05 2.98379e+02 1.42185e+02 Constr. rmsd 2.97920e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13844999 vol min/aver 0.320! load imb.: force 10.2% pme mesh/force 1.131 Step Time 13845000 27690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54748e+03 2.44123e+04 1.78571e+04 2.02613e+02 3.41251e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61796e+04 -1.95265e+03 -2.59059e+05 6.36792e+02 -1.43763e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58664e+04 -8.78969e+04 4.39901e+05 2.99029e+02 8.48405e+01 Constr. rmsd 3.01107e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13845999 vol min/aver 0.344! load imb.: force 11.6% pme mesh/force 1.090 Step Time 13846000 27692.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48916e+03 2.42874e+04 1.78937e+04 1.67987e+02 3.48070e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61455e+04 -2.41773e+03 -2.58690e+05 6.29193e+02 -1.44014e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54794e+04 -8.85346e+04 4.39985e+05 2.96957e+02 2.49913e+02 Constr. rmsd 3.14952e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13846999 vol min/aver 0.344! load imb.: force 11.9% pme mesh/force 1.088 Step Time 13847000 27694.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56090e+03 2.41623e+04 1.79376e+04 1.87971e+02 3.52486e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60422e+04 -2.10121e+03 -2.59417e+05 6.13345e+02 -1.44489e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53031e+04 -8.91862e+04 4.40045e+05 2.96014e+02 -1.29037e+02 Constr. rmsd 3.09284e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13847999 vol min/aver 0.321! load imb.: force 12.0% pme mesh/force 1.028 Step Time 13848000 27696.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61263e+03 2.44595e+04 1.80828e+04 1.63735e+02 3.41195e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58926e+04 -2.89753e+03 -2.57907e+05 6.19202e+02 -1.43562e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54161e+04 -8.81461e+04 4.40017e+05 2.96619e+02 -2.27729e+02 Constr. rmsd 3.06926e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13848999 vol min/aver 0.336! load imb.: force 8.9% pme mesh/force 1.102 Step Time 13849000 27698.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47885e+03 2.42715e+04 1.80741e+04 1.93679e+02 3.55868e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57744e+04 -3.13826e+03 -2.57730e+05 6.24918e+02 -1.43892e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55917e+04 -8.83007e+04 4.40060e+05 2.97559e+02 -8.03850e+00 Constr. rmsd 3.05159e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13849999 vol min/aver 0.342! load imb.: force 12.5% pme mesh/force 1.061 Step Time 13850000 27700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51608e+03 2.43625e+04 1.79906e+04 1.81045e+02 3.45607e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60915e+04 -2.11549e+03 -2.59448e+05 6.09921e+02 -1.44356e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51118e+04 -8.92443e+04 4.40147e+05 2.94990e+02 3.28996e+02 Constr. rmsd 3.24551e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13850999 vol min/aver 0.326! load imb.: force 8.5% pme mesh/force 1.072 Step Time 13851000 27702.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43028e+03 2.42682e+04 1.81489e+04 1.89366e+02 3.48772e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59901e+04 -1.68382e+03 -2.59792e+05 6.20906e+02 -1.44340e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53436e+04 -8.89965e+04 4.40213e+05 2.96231e+02 3.73967e+02 Constr. rmsd 2.99802e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13851999 vol min/aver 0.325! load imb.: force 11.6% pme mesh/force 1.065 Step Time 13852000 27704.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69242e+03 2.41463e+04 1.81079e+04 1.53494e+02 3.55292e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58764e+04 -2.26531e+03 -2.59030e+05 5.89557e+02 -1.44176e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58455e+04 -8.83307e+04 4.40206e+05 2.98917e+02 9.17290e+01 Constr. rmsd 3.14301e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13852999 vol min/aver 0.333! load imb.: force 11.4% pme mesh/force 1.114 Step Time 13853000 27706.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.76679e+03 2.44251e+04 1.82153e+04 1.93217e+02 3.50558e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58085e+04 -2.23797e+03 -2.58241e+05 6.15341e+02 -1.42949e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60194e+04 -8.69298e+04 4.40225e+05 2.99848e+02 3.84692e+01 Constr. rmsd 3.00726e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13853999 vol min/aver 0.342! load imb.: force 9.8% pme mesh/force 1.096 Step Time 13854000 27708.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31601e+03 2.45224e+04 1.80535e+04 2.06581e+02 3.63275e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60532e+04 -2.01283e+03 -2.59589e+05 6.54239e+02 -1.44163e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52592e+04 -8.89035e+04 4.40275e+05 2.95779e+02 4.24325e+01 Constr. rmsd 2.96910e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13854999 vol min/aver 0.343! load imb.: force 11.8% pme mesh/force 1.085 Step Time 13855000 27710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55138e+03 2.40900e+04 1.79556e+04 1.78310e+02 3.47714e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60477e+04 -1.74433e+03 -2.59570e+05 6.41486e+02 -1.44373e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53841e+04 -8.89886e+04 4.40268e+05 2.96448e+02 -7.04358e-01 Constr. rmsd 3.00846e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13855999 vol min/aver 0.339! load imb.: force 8.2% pme mesh/force 1.097 Step Time 13856000 27712.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38677e+03 2.43130e+04 1.79066e+04 1.66903e+02 3.43225e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60089e+04 -2.13379e+03 -2.59119e+05 6.19362e+02 -1.44419e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62980e+04 -8.81213e+04 4.40104e+05 3.01339e+02 5.43064e+01 Constr. rmsd 3.10947e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13856999 vol min/aver 0.310! load imb.: force 19.5% pme mesh/force 1.090 Step Time 13857000 27714.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62654e+03 2.42178e+04 1.79391e+04 1.99581e+02 3.36380e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60212e+04 -2.24309e+03 -2.58976e+05 5.88642e+02 -1.44263e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55955e+04 -8.86674e+04 4.40370e+05 2.97579e+02 -5.58151e+02 Constr. rmsd 2.98592e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13857999 vol min/aver 0.324! load imb.: force 11.3% pme mesh/force 1.088 Step Time 13858000 27716.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64293e+03 2.41364e+04 1.82134e+04 1.98963e+02 3.57009e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61192e+04 -2.35523e+03 -2.59375e+05 6.10853e+02 -1.44238e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46287e+04 -8.96096e+04 4.40375e+05 2.92404e+02 1.43310e+02 Constr. rmsd 2.94350e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13858999 vol min/aver 0.347! load imb.: force 11.7% pme mesh/force 1.090 Step Time 13859000 27718.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57319e+03 2.42134e+04 1.78826e+04 2.24216e+02 3.51577e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59342e+04 -1.89721e+03 -2.59292e+05 6.05345e+02 -1.44240e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57411e+04 -8.84989e+04 4.40469e+05 2.98358e+02 1.94965e+02 Constr. rmsd 3.14274e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13859999 vol min/aver 0.344! load imb.: force 12.9% pme mesh/force 1.107 Step Time 13860000 27720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54284e+03 2.47746e+04 1.81631e+04 1.92995e+02 3.40392e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57716e+04 -2.27523e+03 -2.58675e+05 5.81870e+02 -1.43519e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43664e+04 -8.91526e+04 4.40428e+05 2.91000e+02 -2.74562e+02 Constr. rmsd 2.98747e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13860999 vol min/aver 0.334! load imb.: force 8.7% pme mesh/force 1.093 Step Time 13861000 27722.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62358e+03 2.41694e+04 1.79974e+04 1.91134e+02 3.44812e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58286e+04 -2.87268e+03 -2.58236e+05 5.77999e+02 -1.44273e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62109e+04 -8.80619e+04 4.40645e+05 3.00873e+02 2.75498e+02 Constr. rmsd 2.94174e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13861999 vol min/aver 0.337! load imb.: force 14.7% pme mesh/force 1.040 Step Time 13862000 27724.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38632e+03 2.40823e+04 1.81847e+04 1.94800e+02 3.58286e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59370e+04 -2.18062e+03 -2.57745e+05 6.03385e+02 -1.42954e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63871e+04 -8.65674e+04 4.40583e+05 3.01816e+02 1.54211e+02 Constr. rmsd 3.09618e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13862999 vol min/aver 0.343! load imb.: force 10.2% pme mesh/force 1.066 Step Time 13863000 27726.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57050e+03 2.46589e+04 1.79090e+04 1.81772e+02 3.51655e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58101e+04 -2.40595e+03 -2.58055e+05 6.30620e+02 -1.43183e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53136e+04 -8.78696e+04 4.40569e+05 2.96070e+02 -1.35228e+02 Constr. rmsd 2.96034e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13863999 vol min/aver 0.346! load imb.: force 8.9% pme mesh/force 1.100 Step Time 13864000 27728.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51803e+03 2.41195e+04 1.81587e+04 2.17118e+02 3.53267e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58943e+04 -2.51944e+03 -2.58519e+05 6.25988e+02 -1.43972e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52485e+04 -8.87239e+04 4.40617e+05 2.95722e+02 1.45483e+02 Constr. rmsd 2.91542e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13864999 vol min/aver 0.336! load imb.: force 13.8% pme mesh/force 1.069 Step Time 13865000 27730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53474e+03 2.43506e+04 1.80687e+04 1.61614e+02 3.45392e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57561e+04 -2.81052e+03 -2.58220e+05 6.09857e+02 -1.44095e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48968e+04 -8.91986e+04 4.40794e+05 2.93839e+02 1.25744e+02 Constr. rmsd 2.92148e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13865999 vol min/aver 0.350! load imb.: force 12.7% pme mesh/force 1.055 Step Time 13866000 27732.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57512e+03 2.41238e+04 1.80570e+04 1.77891e+02 3.53541e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61536e+04 -2.06552e+03 -2.59084e+05 6.21111e+02 -1.43905e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53115e+04 -8.85936e+04 4.40837e+05 2.96059e+02 3.86767e+02 Constr. rmsd 3.03240e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13866999 vol min/aver 0.327! load imb.: force 13.9% pme mesh/force 1.058 Step Time 13867000 27734.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34100e+03 2.47605e+04 1.79661e+04 1.74129e+02 3.49220e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58322e+04 -2.57202e+03 -2.58454e+05 6.14917e+02 -1.43845e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50705e+04 -8.87747e+04 4.40903e+05 2.94769e+02 3.33816e+02 Constr. rmsd 2.92440e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13867999 vol min/aver 0.299! load imb.: force 8.8% pme mesh/force 1.065 Step Time 13868000 27736.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47243e+03 2.40407e+04 1.80677e+04 1.75429e+02 3.48143e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58016e+04 -1.96309e+03 -2.59576e+05 6.46001e+02 -1.44854e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57931e+04 -8.90604e+04 4.40821e+05 2.98637e+02 -3.58066e+01 Constr. rmsd 3.07890e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13868999 vol min/aver 0.299! load imb.: force 12.1% pme mesh/force 1.058 Step Time 13869000 27738.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61796e+03 2.41364e+04 1.79076e+04 1.65739e+02 3.40890e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58484e+04 -2.31106e+03 -2.58864e+05 5.85913e+02 -1.44504e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52283e+04 -8.92755e+04 4.40979e+05 2.95614e+02 1.46415e+00 Constr. rmsd 3.10765e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13869999 vol min/aver 0.307! load imb.: force 10.3% pme mesh/force 1.063 Step Time 13870000 27740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41429e+03 2.43490e+04 1.79857e+04 2.26805e+02 3.46526e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57298e+04 -2.57417e+03 -2.58887e+05 6.55188e+02 -1.44636e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57911e+04 -8.88445e+04 4.40873e+05 2.98626e+02 7.32121e+00 Constr. rmsd 3.04014e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13870999 vol min/aver 0.308! load imb.: force 12.9% pme mesh/force 1.102 Step Time 13871000 27742.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41820e+03 2.42481e+04 1.80661e+04 1.83794e+02 3.49306e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57978e+04 -2.21274e+03 -2.58502e+05 5.56685e+02 -1.43952e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54876e+04 -8.84639e+04 4.40816e+05 2.97002e+02 2.06918e+01 Constr. rmsd 3.10271e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13871999 vol min/aver 0.315! load imb.: force 10.3% pme mesh/force 1.061 Step Time 13872000 27744.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52920e+03 2.45953e+04 1.80064e+04 2.04286e+02 3.43874e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57084e+04 -2.30320e+03 -2.58386e+05 6.13218e+02 -1.43594e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50486e+04 -8.85451e+04 4.40957e+05 2.94652e+02 -2.98734e+02 Constr. rmsd 2.92271e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13872999 vol min/aver 0.311! load imb.: force 11.2% pme mesh/force 1.093 Step Time 13873000 27746.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42359e+03 2.41061e+04 1.81145e+04 1.84424e+02 3.50918e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59295e+04 -1.50153e+03 -2.58975e+05 6.26700e+02 -1.43583e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56313e+04 -8.79517e+04 4.40933e+05 2.97771e+02 3.61125e+02 Constr. rmsd 3.07704e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13873999 vol min/aver 0.310! load imb.: force 9.7% pme mesh/force 1.059 Step Time 13874000 27748.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55290e+03 2.42233e+04 1.80520e+04 1.81087e+02 3.46450e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59023e+04 -2.28893e+03 -2.58723e+05 5.95358e+02 -1.44040e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50529e+04 -8.89871e+04 4.41090e+05 2.94675e+02 9.62601e+01 Constr. rmsd 3.00989e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13874999 vol min/aver 0.306! load imb.: force 9.7% pme mesh/force 1.080 Step Time 13875000 27750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50220e+03 2.40625e+04 1.80058e+04 1.71044e+02 3.41374e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57634e+04 -2.45688e+03 -2.58344e+05 6.19403e+02 -1.44263e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56295e+04 -8.86335e+04 4.40967e+05 2.97761e+02 -1.33119e+02 Constr. rmsd 2.98164e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 13875999 vol min/aver 0.330! load imb.: force 10.2% pme mesh/force 1.111 Step Time 13876000 27752.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41126e+03 2.38550e+04 1.81009e+04 1.67002e+02 3.53340e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59639e+04 -1.89279e+03 -2.58983e+05 6.73981e+02 -1.44170e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52023e+04 -8.89677e+04 4.40919e+05 2.95475e+02 6.40252e+01 Constr. rmsd 3.10087e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13876999 vol min/aver 0.329! load imb.: force 12.3% pme mesh/force 1.112 Step Time 13877000 27754.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43065e+03 2.40659e+04 1.79864e+04 1.82517e+02 3.42478e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58250e+04 -2.02576e+03 -2.59923e+05 6.17019e+02 -1.45417e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53994e+04 -9.00173e+04 4.40960e+05 2.96529e+02 1.23022e+02 Constr. rmsd 2.81895e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13877999 vol min/aver 0.329! load imb.: force 9.2% pme mesh/force 1.139 Step Time 13878000 27756.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61597e+03 2.43497e+04 1.78867e+04 1.78450e+02 3.48570e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59500e+04 -2.38515e+03 -2.59296e+05 6.32670e+02 -1.44582e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59378e+04 -8.86441e+04 4.40933e+05 2.99411e+02 -4.97302e+02 Constr. rmsd 3.23082e-06 DD step 13878999 vol min/aver 0.326 load imb.: force 13.1% pme mesh/force 1.074 Step Time 13879000 27758.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65607e+03 2.47035e+04 1.79682e+04 1.57995e+02 3.36819e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59155e+04 -1.96083e+03 -2.58913e+05 6.08502e+02 -1.43496e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55140e+04 -8.79817e+04 4.41034e+05 2.97143e+02 -7.71459e+01 Constr. rmsd 2.94793e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13879999 vol min/aver 0.326! load imb.: force 12.5% pme mesh/force 1.088 Step Time 13880000 27760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62514e+03 2.42427e+04 1.79946e+04 1.53709e+02 3.51174e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60302e+04 -1.83292e+03 -2.58694e+05 6.57842e+02 -1.43311e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53642e+04 -8.79467e+04 4.41126e+05 2.96341e+02 2.85112e+02 Constr. rmsd 2.93897e-06 DD step 13880999 vol min/aver 0.336 load imb.: force 11.6% pme mesh/force 1.109 Step Time 13881000 27762.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49756e+03 2.46813e+04 1.79183e+04 1.92546e+02 3.36799e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61084e+04 -2.49117e+03 -2.57599e+05 6.09727e+02 -1.42714e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58069e+04 -8.69073e+04 4.41243e+05 2.98711e+02 2.20816e+02 Constr. rmsd 3.11496e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13881999 vol min/aver 0.339! load imb.: force 9.1% pme mesh/force 1.110 Step Time 13882000 27764.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54350e+03 2.41906e+04 1.81094e+04 1.90095e+02 3.44167e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60622e+04 -2.91983e+03 -2.57410e+05 6.19102e+02 -1.43173e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57534e+04 -8.74196e+04 4.41303e+05 2.98424e+02 9.43623e+01 Constr. rmsd 3.07339e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13882999 vol min/aver 0.318! load imb.: force 12.1% pme mesh/force 1.093 Step Time 13883000 27766.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59638e+03 2.42229e+04 1.78480e+04 1.82609e+02 3.49002e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61855e+04 -2.22194e+03 -2.58757e+05 6.00553e+02 -1.43853e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55076e+04 -8.83458e+04 4.41401e+05 2.97108e+02 2.59907e+02 Constr. rmsd 3.08559e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13883999 vol min/aver 0.332! load imb.: force 10.7% pme mesh/force 1.094 Step Time 13884000 27768.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45942e+03 2.43918e+04 1.78564e+04 2.09544e+02 3.47125e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61686e+04 -1.51966e+03 -2.59254e+05 6.38922e+02 -1.43577e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52132e+04 -8.83642e+04 4.41324e+05 2.95533e+02 4.29231e+02 Constr. rmsd 2.92959e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13884999 vol min/aver 0.320! load imb.: force 9.2% pme mesh/force 1.088 Step Time 13885000 27770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31953e+03 2.44536e+04 1.81564e+04 1.50769e+02 3.46297e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58390e+04 -1.33330e+03 -2.60473e+05 6.16057e+02 -1.44808e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54468e+04 -8.93614e+04 4.41530e+05 2.96783e+02 4.99444e+02 Constr. rmsd 3.05969e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13885999 vol min/aver 0.319! load imb.: force 11.8% pme mesh/force 1.120 Step Time 13886000 27772.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58449e+03 2.43921e+04 1.79544e+04 2.35370e+02 3.43604e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59489e+04 -1.82338e+03 -2.59420e+05 5.95798e+02 -1.44096e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53541e+04 -8.87423e+04 4.41498e+05 2.96287e+02 -1.54109e+02 Constr. rmsd 3.18547e-06 DD step 13886999 vol min/aver 0.291 load imb.: force 9.8% pme mesh/force 1.122 Step Time 13887000 27774.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37947e+03 2.38580e+04 1.79180e+04 1.94144e+02 3.52481e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62159e+04 -1.66914e+03 -2.60008e+05 5.96004e+02 -1.44990e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48198e+04 -9.01706e+04 4.41508e+05 2.93427e+02 1.09060e+02 Constr. rmsd 2.90975e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13887999 vol min/aver 0.304! load imb.: force 13.0% pme mesh/force 1.073 Step Time 13888000 27776.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51703e+03 2.40603e+04 1.80118e+04 2.14702e+02 3.37663e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60753e+04 -2.38508e+03 -2.58739e+05 5.98291e+02 -1.44270e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60102e+04 -8.82596e+04 4.41447e+05 2.99799e+02 -4.27404e+02 Constr. rmsd 2.92025e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13888999 vol min/aver 0.301! load imb.: force 10.1% pme mesh/force 1.105 Step Time 13889000 27778.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32903e+03 2.44393e+04 1.78863e+04 1.85226e+02 3.44176e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59803e+04 -1.78996e+03 -2.59953e+05 6.00608e+02 -1.44881e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47843e+04 -9.00964e+04 4.41555e+05 2.93237e+02 2.06644e+02 Constr. rmsd 3.14274e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13889999 vol min/aver 0.289! load imb.: force 11.6% pme mesh/force 1.134 Step Time 13890000 27780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47115e+03 2.42556e+04 1.80178e+04 2.30036e+02 3.44758e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58289e+04 -2.15121e+03 -2.59392e+05 6.41839e+02 -1.44650e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56607e+04 -8.89893e+04 4.41423e+05 2.97928e+02 3.82162e+01 Constr. rmsd 3.00811e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13890999 vol min/aver 0.262! load imb.: force 10.7% pme mesh/force 1.084 Step Time 13891000 27782.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51323e+03 2.47128e+04 1.81315e+04 1.85717e+02 3.36669e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59290e+04 -2.42074e+03 -2.58953e+05 5.82617e+02 -1.43952e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59246e+04 -8.80272e+04 4.41455e+05 2.99340e+02 -1.74080e+02 Constr. rmsd 3.06384e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13891999 vol min/aver 0.258! load imb.: force 10.6% pme mesh/force 1.155 Step Time 13892000 27784.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47959e+03 2.47221e+04 1.80863e+04 1.85637e+02 3.37602e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60997e+04 -2.10173e+03 -2.58717e+05 5.84755e+02 -1.43285e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52218e+04 -8.80633e+04 4.41567e+05 2.95579e+02 -4.18468e+01 Constr. rmsd 2.97355e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13892999 vol min/aver 0.269! load imb.: force 13.6% pme mesh/force 1.093 Step Time 13893000 27786.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64169e+03 2.45809e+04 1.81696e+04 1.53988e+02 3.49085e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59733e+04 -1.84488e+03 -2.58803e+05 6.09912e+02 -1.43027e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56449e+04 -8.73823e+04 4.41702e+05 2.97843e+02 1.27749e+02 Constr. rmsd 3.08933e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13893999 vol min/aver 0.270! load imb.: force 9.7% pme mesh/force 1.073 Step Time 13894000 27788.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55155e+03 2.39871e+04 1.78790e+04 2.31791e+02 3.41995e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61049e+04 -2.65444e+03 -2.58696e+05 6.02879e+02 -1.44573e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50693e+04 -8.95040e+04 4.41737e+05 2.94763e+02 -3.10625e+02 Constr. rmsd 2.94349e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13894999 vol min/aver 0.297! load imb.: force 11.9% pme mesh/force 1.100 Step Time 13895000 27790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52084e+03 2.42772e+04 1.80667e+04 1.63836e+02 3.45687e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58689e+04 -1.71174e+03 -2.59201e+05 5.95196e+02 -1.43964e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58868e+04 -8.80767e+04 4.41562e+05 2.99139e+02 4.96853e+01 Constr. rmsd 3.18888e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13895999 vol min/aver 0.271! load imb.: force 10.6% pme mesh/force 1.158 Step Time 13896000 27792.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47495e+03 2.44771e+04 1.79733e+04 1.80192e+02 3.32550e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57040e+04 -2.14513e+03 -2.58469e+05 5.97935e+02 -1.43881e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51669e+04 -8.87143e+04 4.41742e+05 2.95285e+02 -5.20395e+02 Constr. rmsd 2.98312e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13896999 vol min/aver 0.273! load imb.: force 12.4% pme mesh/force 1.125 Step Time 13897000 27794.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33212e+03 2.43876e+04 1.78019e+04 1.96494e+02 3.41061e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57463e+04 -2.21055e+03 -2.58724e+05 6.19367e+02 -1.44440e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51543e+04 -8.92857e+04 4.41612e+05 2.95217e+02 -6.67386e+02 Constr. rmsd 3.10791e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13897999 vol min/aver 0.280! load imb.: force 12.6% pme mesh/force 1.127 Step Time 13898000 27796.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31559e+03 2.41680e+04 1.78772e+04 1.96535e+02 3.40898e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56337e+04 -2.34611e+03 -2.58711e+05 6.27212e+02 -1.44830e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55813e+04 -8.92490e+04 4.41768e+05 2.97503e+02 -4.05108e+02 Constr. rmsd 3.04286e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13898999 vol min/aver 0.284! load imb.: force 9.8% pme mesh/force 1.077 Step Time 13899000 27798.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38534e+03 2.44404e+04 1.77439e+04 1.94045e+02 3.40247e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60079e+04 -1.97014e+03 -2.59356e+05 6.75727e+02 -1.44477e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53934e+04 -8.90833e+04 4.41884e+05 2.96497e+02 -4.45004e+02 Constr. rmsd 2.93151e-06 DD step 13899999 vol min/aver 0.292 load imb.: force 11.7% pme mesh/force 1.101 Step Time 13900000 27800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60941e+03 2.42850e+04 1.79254e+04 2.07952e+02 3.47130e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60707e+04 -1.87201e+03 -2.59538e+05 6.09019e+02 -1.44231e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52629e+04 -8.89685e+04 4.42051e+05 2.95799e+02 7.18197e+01 Constr. rmsd 2.92405e-06 DD step 13900999 vol min/aver 0.288 load imb.: force 8.8% pme mesh/force 1.120 Step Time 13901000 27802.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54157e+03 2.43535e+04 1.78390e+04 1.89537e+02 3.49251e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58335e+04 -2.79873e+03 -2.57958e+05 5.95118e+02 -1.43912e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51276e+04 -8.87846e+04 4.42066e+05 2.95075e+02 -9.90863e+01 Constr. rmsd 2.98555e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13901999 vol min/aver 0.294! load imb.: force 8.0% pme mesh/force 1.127 Step Time 13902000 27804.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42336e+03 2.44337e+04 1.79303e+04 2.14391e+02 3.39873e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59613e+04 -2.87646e+03 -2.58365e+05 6.01433e+02 -1.44278e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57098e+04 -8.85683e+04 4.42238e+05 2.98191e+02 -1.66535e+02 Constr. rmsd 2.91853e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13902999 vol min/aver 0.287! load imb.: force 9.9% pme mesh/force 1.103 Step Time 13903000 27806.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42705e+03 2.42641e+04 1.78812e+04 2.14916e+02 3.39780e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59306e+04 -2.45225e+03 -2.58538e+05 5.53358e+02 -1.44322e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53514e+04 -8.89703e+04 4.42309e+05 2.96272e+02 5.59285e-01 Constr. rmsd 2.92124e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13903999 vol min/aver 0.302! load imb.: force 11.7% pme mesh/force 1.118 Step Time 13904000 27808.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49270e+03 2.44217e+04 1.81307e+04 1.60896e+02 3.39554e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58312e+04 -2.70599e+03 -2.57843e+05 6.17977e+02 -1.43498e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56050e+04 -8.78934e+04 4.42269e+05 2.97630e+02 -5.24889e+02 Constr. rmsd 2.90420e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13904999 vol min/aver 0.310! load imb.: force 11.4% pme mesh/force 1.107 Step Time 13905000 27810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55783e+03 2.44230e+04 1.80282e+04 1.58945e+02 3.26903e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56303e+04 -2.73160e+03 -2.58097e+05 6.37692e+02 -1.44123e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57838e+04 -8.83394e+04 4.42219e+05 2.98587e+02 -2.75135e+02 Constr. rmsd 2.82629e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13905999 vol min/aver 0.289! load imb.: force 14.4% pme mesh/force 1.107 Step Time 13906000 27812.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58758e+03 2.41555e+04 1.81853e+04 1.59646e+02 3.44445e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58687e+04 -2.53313e+03 -2.58477e+05 6.33197e+02 -1.43975e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59815e+04 -8.79939e+04 4.42192e+05 2.99645e+02 -1.73280e+02 Constr. rmsd 3.06983e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13906999 vol min/aver 0.292! load imb.: force 10.7% pme mesh/force 1.138 Step Time 13907000 27814.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52415e+03 2.44188e+04 1.80497e+04 1.83991e+02 3.38977e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59486e+04 -2.44525e+03 -2.58752e+05 6.51497e+02 -1.44031e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57685e+04 -8.82624e+04 4.42328e+05 2.98505e+02 -3.98160e+02 Constr. rmsd 2.89179e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13907999 vol min/aver 0.297! load imb.: force 12.3% pme mesh/force 1.070 Step Time 13908000 27816.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30760e+03 2.41121e+04 1.78444e+04 1.97420e+02 3.47874e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60223e+04 -1.86417e+03 -2.59667e+05 5.64965e+02 -1.45003e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47927e+04 -9.02107e+04 4.42308e+05 2.93282e+02 2.26927e+02 Constr. rmsd 2.93492e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13908999 vol min/aver 0.320! load imb.: force 12.9% pme mesh/force 1.101 Step Time 13909000 27818.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38662e+03 2.43759e+04 1.78820e+04 2.11106e+02 3.48474e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58815e+04 -2.84435e+03 -2.58562e+05 5.97733e+02 -1.44586e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52357e+04 -8.93506e+04 4.42390e+05 2.95653e+02 -1.47958e+02 Constr. rmsd 2.98648e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13909999 vol min/aver 0.331! load imb.: force 9.2% pme mesh/force 1.092 Step Time 13910000 27820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34093e+03 2.42241e+04 1.80688e+04 2.21715e+02 3.42849e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58212e+04 -1.96206e+03 -2.59776e+05 6.07211e+02 -1.45025e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58634e+04 -8.91618e+04 4.42490e+05 2.99013e+02 -1.17988e+02 Constr. rmsd 3.07835e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13910999 vol min/aver 0.323! load imb.: force 13.6% pme mesh/force 1.054 Step Time 13911000 27822.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55408e+03 2.41967e+04 1.80718e+04 1.75598e+02 3.53542e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59625e+04 -2.40507e+03 -2.59003e+05 6.05231e+02 -1.44307e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54680e+04 -8.88391e+04 4.42723e+05 2.96897e+02 -1.32260e+02 Constr. rmsd 2.92985e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13911999 vol min/aver 0.350! load imb.: force 9.3% pme mesh/force 1.078 Step Time 13912000 27824.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52356e+03 2.40196e+04 1.79979e+04 1.96382e+02 3.49395e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58489e+04 -2.22103e+03 -2.58841e+05 6.37549e+02 -1.44345e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46930e+04 -8.96516e+04 4.42668e+05 2.92748e+02 2.28880e+02 Constr. rmsd 2.96270e-06 DD step 13912999 vol min/aver 0.352 load imb.: force 10.5% pme mesh/force 1.142 Step Time 13913000 27826.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41588e+03 2.41292e+04 1.80727e+04 1.76172e+02 3.48532e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58505e+04 -2.43501e+03 -2.58661e+05 6.12975e+02 -1.44353e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54786e+04 -8.88748e+04 4.42629e+05 2.96954e+02 4.22100e+01 Constr. rmsd 2.96606e-06 DD step 13913999 vol min/aver 0.344 load imb.: force 9.4% pme mesh/force 1.097 Step Time 13914000 27828.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66177e+03 2.44728e+04 1.80465e+04 2.45142e+02 3.49092e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56395e+04 -2.68529e+03 -2.58372e+05 6.03525e+02 -1.43897e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46849e+04 -8.92121e+04 4.42555e+05 2.92705e+02 1.08559e+02 Constr. rmsd 2.98445e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13914999 vol min/aver 0.341! load imb.: force 10.7% pme mesh/force 1.116 Step Time 13915000 27830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47265e+03 2.39243e+04 1.80137e+04 2.26718e+02 3.44803e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59712e+04 -2.51605e+03 -2.58958e+05 6.10402e+02 -1.44807e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50583e+04 -8.97486e+04 4.42584e+05 2.94704e+02 -3.22422e+02 Constr. rmsd 3.06273e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13915999 vol min/aver 0.337! load imb.: force 11.9% pme mesh/force 1.091 Step Time 13916000 27832.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33213e+03 2.45699e+04 1.80051e+04 1.60629e+02 3.42724e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58286e+04 -2.41829e+03 -2.59015e+05 5.92096e+02 -1.44518e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52641e+04 -8.92535e+04 4.42695e+05 2.95805e+02 4.75284e+01 Constr. rmsd 2.97023e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13916999 vol min/aver 0.329! load imb.: force 11.2% pme mesh/force 1.051 Step Time 13917000 27834.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37245e+03 2.45877e+04 1.81242e+04 1.34397e+02 3.50183e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57629e+04 -2.20564e+03 -2.58873e+05 5.80634e+02 -1.44015e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.66604e+04 -8.73545e+04 4.42814e+05 3.03279e+02 2.27150e+02 Constr. rmsd 3.07113e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13917999 vol min/aver 0.349! load imb.: force 9.0% pme mesh/force 1.116 Step Time 13918000 27836.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50677e+03 2.45239e+04 1.82724e+04 1.96173e+02 3.47714e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59225e+04 -2.50322e+03 -2.58767e+05 5.98748e+02 -1.43772e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58167e+04 -8.79555e+04 4.42892e+05 2.98763e+02 2.51976e+02 Constr. rmsd 2.99427e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13918999 vol min/aver 0.342! load imb.: force 11.5% pme mesh/force 1.100 Step Time 13919000 27838.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61200e+03 2.40393e+04 1.79503e+04 2.11553e+02 3.59460e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59254e+04 -2.30954e+03 -2.59381e+05 6.18224e+02 -1.44740e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48008e+04 -8.99387e+04 4.42889e+05 2.93325e+02 2.34880e+02 Constr. rmsd 2.94941e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13919999 vol min/aver 0.347! load imb.: force 9.9% pme mesh/force 1.083 Step Time 13920000 27840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56965e+03 2.42097e+04 1.78403e+04 1.40974e+02 3.50590e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63425e+04 -2.38472e+03 -2.59677e+05 6.18911e+02 -1.44834e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50590e+04 -8.97745e+04 4.42923e+05 2.94707e+02 3.05882e+02 Constr. rmsd 3.07056e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13920999 vol min/aver 0.328! load imb.: force 12.6% pme mesh/force 1.108 Step Time 13921000 27842.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52804e+03 2.45586e+04 1.81211e+04 1.89954e+02 3.31806e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61331e+04 -2.56184e+03 -2.58544e+05 6.05916e+02 -1.43651e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48683e+04 -8.87825e+04 4.42837e+05 2.93687e+02 -5.18270e+02 Constr. rmsd 2.98033e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13921999 vol min/aver 0.317! load imb.: force 12.0% pme mesh/force 1.072 Step Time 13922000 27844.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48839e+03 2.44905e+04 1.81355e+04 1.82120e+02 3.51278e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60346e+04 -2.27784e+03 -2.59031e+05 6.11727e+02 -1.43853e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52856e+04 -8.85673e+04 4.42919e+05 2.95921e+02 -2.56374e+02 Constr. rmsd 3.08189e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13922999 vol min/aver 0.324! load imb.: force 11.9% pme mesh/force 1.100 Step Time 13923000 27846.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61367e+03 2.48147e+04 1.81927e+04 1.73998e+02 3.32036e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58272e+04 -2.59408e+03 -2.58657e+05 5.95447e+02 -1.43713e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47437e+04 -8.89695e+04 4.42984e+05 2.93020e+02 -2.55314e+02 Constr. rmsd 3.01646e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13923999 vol min/aver 0.331! load imb.: force 9.6% pme mesh/force 1.074 Step Time 13924000 27848.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60225e+03 2.44707e+04 1.78720e+04 2.01570e+02 3.42994e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62013e+04 -2.23784e+03 -2.59165e+05 6.07060e+02 -1.44018e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54087e+04 -8.86095e+04 4.43018e+05 2.96579e+02 -3.10159e+02 Constr. rmsd 3.10474e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13924999 vol min/aver 0.328! load imb.: force 13.8% pme mesh/force 1.105 Step Time 13925000 27850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61702e+03 2.41607e+04 1.78738e+04 1.59279e+02 3.41177e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58604e+04 -2.67950e+03 -2.58850e+05 6.22986e+02 -1.44824e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52013e+04 -8.96222e+04 4.42928e+05 2.95469e+02 -3.09815e+02 Constr. rmsd 2.93751e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13925999 vol min/aver 0.334! load imb.: force 10.8% pme mesh/force 1.066 Step Time 13926000 27852.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46697e+03 2.45326e+04 1.79138e+04 1.65018e+02 3.33174e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56063e+04 -2.49215e+03 -2.58702e+05 6.17308e+02 -1.44560e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55146e+04 -8.90454e+04 4.42856e+05 2.97146e+02 -4.29645e+02 Constr. rmsd 3.02081e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13926999 vol min/aver 0.338! load imb.: force 11.0% pme mesh/force 1.064 Step Time 13927000 27854.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58419e+03 2.45052e+04 1.79963e+04 1.64039e+02 3.42337e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57456e+04 -2.53262e+03 -2.58417e+05 5.95168e+02 -1.43936e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53685e+04 -8.85676e+04 4.42892e+05 2.96364e+02 -1.55375e+02 Constr. rmsd 3.09024e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13927999 vol min/aver 0.327! load imb.: force 11.6% pme mesh/force 1.063 Step Time 13928000 27856.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42080e+03 2.41557e+04 1.77941e+04 1.80493e+02 3.46265e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57487e+04 -2.20737e+03 -2.58451e+05 6.56170e+02 -1.44240e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55443e+04 -8.86955e+04 4.42936e+05 2.97305e+02 3.70749e+02 Constr. rmsd 2.91797e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 13928999 vol min/aver 0.329! load imb.: force 13.7% pme mesh/force 1.114 Step Time 13929000 27858.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70123e+03 2.41189e+04 1.81301e+04 1.80697e+02 3.45229e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57642e+04 -2.34977e+03 -2.58856e+05 6.28527e+02 -1.44230e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50579e+04 -8.91718e+04 4.43227e+05 2.94702e+02 -3.24748e+02 Constr. rmsd 2.93395e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 13929999 vol min/aver 0.316! load imb.: force 10.2% pme mesh/force 1.085 Step Time 13930000 27860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43788e+03 2.40451e+04 1.80744e+04 1.76962e+02 3.55645e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60090e+04 -2.44705e+03 -2.58540e+05 6.30090e+02 -1.44057e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62640e+04 -8.77934e+04 4.43092e+05 3.01157e+02 2.88499e+02 Constr. rmsd 3.14071e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13930999 vol min/aver 0.327! load imb.: force 12.0% pme mesh/force 1.107 Step Time 13931000 27862.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54682e+03 2.39824e+04 1.80320e+04 1.64787e+02 3.44767e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58313e+04 -2.15820e+03 -2.59445e+05 5.97225e+02 -1.45001e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52952e+04 -8.97058e+04 4.43254e+05 2.95972e+02 6.91980e+01 Constr. rmsd 2.90241e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 13931999 vol min/aver 0.340! load imb.: force 10.6% pme mesh/force 1.086 Step Time 13932000 27864.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46705e+03 2.45211e+04 1.81089e+04 2.05429e+02 3.48950e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57867e+04 -1.85949e+03 -2.59597e+05 6.58560e+02 -1.44219e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50160e+04 -8.92035e+04 4.43329e+05 2.94477e+02 7.86124e+01 Constr. rmsd 2.95563e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13932999 vol min/aver 0.339! load imb.: force 12.5% pme mesh/force 1.086 Step Time 13933000 27866.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53221e+03 2.45863e+04 1.80173e+04 2.37577e+02 3.46690e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56047e+04 -2.34672e+03 -2.58927e+05 6.24439e+02 -1.44205e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48873e+04 -8.93174e+04 4.43348e+05 2.93788e+02 -4.32717e+02 Constr. rmsd 2.97584e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 13933999 vol min/aver 0.338! load imb.: force 11.7% pme mesh/force 1.083 Step Time 13934000 27868.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43198e+03 2.47401e+04 1.78164e+04 1.60112e+02 3.37501e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58534e+04 -2.61534e+03 -2.58511e+05 6.18318e+02 -1.44131e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51785e+04 -8.89521e+04 4.43374e+05 2.95347e+02 1.92155e+02 Constr. rmsd 2.92618e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13934999 vol min/aver 0.318! load imb.: force 11.7% pme mesh/force 1.097 Step Time 13935000 27870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57222e+03 2.39046e+04 1.78760e+04 1.99747e+02 3.37857e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58998e+04 -2.30566e+03 -2.59465e+05 5.87787e+02 -1.45352e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51247e+04 -9.02275e+04 4.43446e+05 2.95059e+02 -5.45830e+02 Constr. rmsd 2.96875e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13935999 vol min/aver 0.313! load imb.: force 10.1% pme mesh/force 1.086 Step Time 13936000 27872.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49246e+03 2.40390e+04 1.79518e+04 1.63489e+02 3.50073e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58676e+04 -2.50688e+03 -2.58851e+05 6.48627e+02 -1.44694e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49231e+04 -8.97713e+04 4.43359e+05 2.93980e+02 3.31869e+02 Constr. rmsd 2.98716e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13936999 vol min/aver 0.314! load imb.: force 11.3% pme mesh/force 1.099 Step Time 13937000 27874.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43063e+03 2.42553e+04 1.80715e+04 1.64885e+02 3.56282e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61798e+04 -2.66255e+03 -2.58557e+05 5.98576e+02 -1.43956e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54231e+04 -8.85331e+04 4.43528e+05 2.96656e+02 2.33591e+02 Constr. rmsd 2.89027e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 13937999 vol min/aver 0.317! load imb.: force 9.0% pme mesh/force 1.096 Step Time 13938000 27876.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49601e+03 2.46576e+04 1.80095e+04 1.98420e+02 3.43152e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59458e+04 -2.51228e+03 -2.58679e+05 6.15052e+02 -1.43838e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60983e+04 -8.77392e+04 4.43518e+05 3.00270e+02 -1.56646e+02 Constr. rmsd 3.10126e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13938999 vol min/aver 0.325! load imb.: force 12.3% pme mesh/force 1.078 Step Time 13939000 27878.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53646e+03 2.44569e+04 1.80706e+04 1.91057e+02 3.40555e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58177e+04 -2.31027e+03 -2.58180e+05 6.45010e+02 -1.43367e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52213e+04 -8.81460e+04 4.43468e+05 2.95576e+02 2.91621e+01 Constr. rmsd 2.91113e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13939999 vol min/aver 0.320! load imb.: force 15.1% pme mesh/force 1.045 Step Time 13940000 27880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55939e+03 2.44210e+04 1.79683e+04 1.93335e+02 3.42307e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59135e+04 -2.20429e+03 -2.58561e+05 6.30982e+02 -1.43656e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50758e+04 -8.85799e+04 4.43386e+05 2.94797e+02 -4.52309e+02 Constr. rmsd 3.03105e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13940999 vol min/aver 0.337! load imb.: force 11.7% pme mesh/force 1.102 Step Time 13941000 27882.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43378e+03 2.41707e+04 1.80634e+04 1.97807e+02 3.49090e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60241e+04 -2.62628e+03 -2.59395e+05 6.06052e+02 -1.45034e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55126e+04 -8.95216e+04 4.43551e+05 2.97136e+02 -2.28420e+02 Constr. rmsd 2.90514e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13941999 vol min/aver 0.302! load imb.: force 11.4% pme mesh/force 1.072 Step Time 13942000 27884.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52456e+03 2.43028e+04 1.81451e+04 2.00801e+02 3.48785e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60087e+04 -2.25417e+03 -2.59310e+05 5.99396e+02 -1.44295e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53530e+04 -8.89420e+04 4.43779e+05 2.96281e+02 -4.28103e+02 Constr. rmsd 2.90158e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13942999 vol min/aver 0.332! load imb.: force 13.5% pme mesh/force 1.046 Step Time 13943000 27886.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44353e+03 2.47894e+04 1.81034e+04 1.64261e+02 3.42851e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56857e+04 -1.98738e+03 -2.59117e+05 6.19369e+02 -1.43871e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50243e+04 -8.88462e+04 4.43691e+05 2.94522e+02 5.39244e+00 Constr. rmsd 2.94179e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13943999 vol min/aver 0.317! load imb.: force 12.4% pme mesh/force 1.125 Step Time 13944000 27888.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52138e+03 2.42119e+04 1.81040e+04 1.93545e+02 3.40926e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60797e+04 -2.06475e+03 -2.59163e+05 5.85536e+02 -1.44122e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60260e+04 -8.80962e+04 4.43791e+05 2.99883e+02 2.90264e+00 Constr. rmsd 2.98508e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13944999 vol min/aver 0.325! load imb.: force 11.9% pme mesh/force 1.091 Step Time 13945000 27890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48410e+03 2.43974e+04 1.78906e+04 2.31750e+02 3.50518e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59217e+04 -1.64282e+03 -2.60177e+05 6.25634e+02 -1.44764e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61192e+04 -8.86444e+04 4.43898e+05 3.00382e+02 3.16734e+02 Constr. rmsd 2.88555e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13945999 vol min/aver 0.339! load imb.: force 11.1% pme mesh/force 1.064 Step Time 13946000 27892.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53151e+03 2.45801e+04 1.79326e+04 1.78036e+02 3.40126e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59657e+04 -3.12496e+03 -2.57930e+05 5.92486e+02 -1.43873e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50032e+04 -8.88702e+04 4.43954e+05 2.94409e+02 -1.47839e+01 Constr. rmsd 2.98664e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13946999 vol min/aver 0.330! load imb.: force 12.4% pme mesh/force 1.067 Step Time 13947000 27894.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49548e+03 2.47093e+04 1.80214e+04 2.13092e+02 3.37601e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58230e+04 -2.21340e+03 -2.58992e+05 6.17396e+02 -1.43950e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55934e+04 -8.83566e+04 4.43940e+05 2.97568e+02 2.85226e+02 Constr. rmsd 3.06135e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13947999 vol min/aver 0.318! load imb.: force 13.0% pme mesh/force 1.091 Step Time 13948000 27896.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42205e+03 2.43683e+04 1.80128e+04 2.34548e+02 3.47774e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58798e+04 -1.99669e+03 -2.58867e+05 6.42663e+02 -1.43826e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54208e+04 -8.84051e+04 4.43955e+05 2.96644e+02 1.00480e+01 Constr. rmsd 2.95660e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13948999 vol min/aver 0.322! load imb.: force 10.4% pme mesh/force 1.093 Step Time 13949000 27898.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43793e+03 2.42877e+04 1.79517e+04 1.70431e+02 3.47687e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59219e+04 -2.64704e+03 -2.58420e+05 6.53620e+02 -1.44167e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49821e+04 -8.91846e+04 4.44134e+05 2.94296e+02 1.23648e+02 Constr. rmsd 3.11955e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 13949999 vol min/aver 0.325! load imb.: force 10.7% pme mesh/force 1.055 Step Time 13950000 27900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50637e+03 2.42893e+04 1.78945e+04 1.72704e+02 3.40243e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58603e+04 -2.70258e+03 -2.58019e+05 6.15214e+02 -1.43981e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55064e+04 -8.84747e+04 4.44100e+05 2.97102e+02 -1.30065e+02 Constr. rmsd 3.00076e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13950999 vol min/aver 0.331! load imb.: force 11.9% pme mesh/force 1.095 Step Time 13951000 27902.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52779e+03 2.38470e+04 1.79917e+04 1.87951e+02 3.43790e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57282e+04 -2.64761e+03 -2.58799e+05 6.34101e+02 -1.45092e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46819e+04 -9.04098e+04 4.44188e+05 2.92689e+02 -5.25189e+01 Constr. rmsd 3.08027e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13951999 vol min/aver 0.310! load imb.: force 12.5% pme mesh/force 1.051 Step Time 13952000 27904.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51888e+03 2.46262e+04 1.79101e+04 1.94654e+02 3.42642e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56698e+04 -2.03032e+03 -2.59334e+05 5.87286e+02 -1.44431e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56129e+04 -8.88185e+04 4.44283e+05 2.97672e+02 -2.21353e+01 Constr. rmsd 2.98341e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13952999 vol min/aver 0.311! load imb.: force 14.2% pme mesh/force 1.092 Step Time 13953000 27906.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39580e+03 2.46795e+04 1.80757e+04 1.91312e+02 3.41849e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56793e+04 -2.98470e+03 -2.57491e+05 6.01122e+02 -1.43434e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61245e+04 -8.73096e+04 4.44283e+05 3.00411e+02 -2.33310e+02 Constr. rmsd 3.09424e-06 DD step 13953999 vol min/aver 0.314 load imb.: force 11.4% pme mesh/force 1.103 Step Time 13954000 27908.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52942e+03 2.47325e+04 1.80536e+04 2.09540e+02 3.35485e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57482e+04 -3.25606e+03 -2.57559e+05 6.05350e+02 -1.43581e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53321e+04 -8.82493e+04 4.44228e+05 2.96169e+02 -3.02223e+02 Constr. rmsd 3.01314e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13954999 vol min/aver 0.328! load imb.: force 9.3% pme mesh/force 1.079 Step Time 13955000 27910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41820e+03 2.45468e+04 1.78108e+04 2.42008e+02 3.40658e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58031e+04 -2.06050e+03 -2.59510e+05 5.87831e+02 -1.44755e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57513e+04 -8.90040e+04 4.44482e+05 2.98413e+02 1.80060e+02 Constr. rmsd 2.99343e-06 DD step 13955999 vol min/aver 0.337 load imb.: force 10.7% pme mesh/force 1.089 Step Time 13956000 27912.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49364e+03 2.48044e+04 1.79345e+04 1.71006e+02 3.46149e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59547e+04 -3.68534e+03 -2.57578e+05 6.40365e+02 -1.43804e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43736e+04 -8.94300e+04 4.44513e+05 2.91039e+02 -5.39139e+02 Constr. rmsd 2.87059e-06 DD step 13956999 vol min/aver 0.326 load imb.: force 10.5% pme mesh/force 1.072 Step Time 13957000 27914.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37290e+03 2.41186e+04 1.80152e+04 1.65947e+02 3.50458e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58589e+04 -2.86217e+03 -2.58564e+05 6.07620e+02 -1.44783e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48979e+04 -8.98850e+04 4.44525e+05 2.93845e+02 -1.92099e+02 Constr. rmsd 3.06096e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13957999 vol min/aver 0.325! load imb.: force 12.0% pme mesh/force 1.056 Step Time 13958000 27916.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60049e+03 2.42902e+04 1.79318e+04 1.57380e+02 3.42634e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58153e+04 -3.04445e+03 -2.58628e+05 6.19662e+02 -1.44831e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53798e+04 -8.94512e+04 4.44481e+05 2.96424e+02 -9.29703e+01 Constr. rmsd 2.97296e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13958999 vol min/aver 0.325! load imb.: force 13.6% pme mesh/force 1.052 Step Time 13959000 27918.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58054e+03 2.45469e+04 1.78770e+04 1.64399e+02 3.45254e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58817e+04 -2.33513e+03 -2.58270e+05 5.81696e+02 -1.43520e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51185e+04 -8.84013e+04 4.44440e+05 2.95026e+02 -2.66723e+02 Constr. rmsd 2.99586e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13959999 vol min/aver 0.328! load imb.: force 11.0% pme mesh/force 1.079 Step Time 13960000 27920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40159e+03 2.43218e+04 1.80243e+04 1.96439e+02 3.53414e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58572e+04 -2.22953e+03 -2.59150e+05 6.00459e+02 -1.44444e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51334e+04 -8.93105e+04 4.44551e+05 2.95106e+02 5.67611e+02 Constr. rmsd 2.98425e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13960999 vol min/aver 0.319! load imb.: force 11.0% pme mesh/force 1.106 Step Time 13961000 27922.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46501e+03 2.44327e+04 1.80396e+04 1.99355e+02 3.53118e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61498e+04 -1.62018e+03 -2.59893e+05 5.24509e+02 -1.44171e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52356e+04 -8.89350e+04 4.44686e+05 2.95653e+02 2.15113e+02 Constr. rmsd 2.96848e-06 DD step 13961999 vol min/aver 0.323 load imb.: force 9.6% pme mesh/force 1.093 Step Time 13962000 27924.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37849e+03 2.45252e+04 1.80521e+04 1.96958e+02 3.49222e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60344e+04 -2.53259e+03 -2.58744e+05 5.83034e+02 -1.44014e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52315e+04 -8.87830e+04 4.44682e+05 2.95631e+02 -7.31936e+01 Constr. rmsd 2.99498e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13962999 vol min/aver 0.325! load imb.: force 12.5% pme mesh/force 1.081 Step Time 13963000 27926.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55900e+03 2.46240e+04 1.81252e+04 1.69602e+02 3.45156e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60778e+04 -2.77659e+03 -2.59119e+05 6.36175e+02 -1.44252e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56790e+04 -8.85732e+04 4.44606e+05 2.98026e+02 -4.81091e+02 Constr. rmsd 3.04336e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13963999 vol min/aver 0.330! load imb.: force 17.7% pme mesh/force 1.024 Step Time 13964000 27928.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52518e+03 2.47534e+04 1.80001e+04 2.15787e+02 3.46930e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58083e+04 -2.58273e+03 -2.58547e+05 6.23527e+02 -1.43734e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51884e+04 -8.85456e+04 4.44781e+05 2.95400e+02 4.02109e+01 Constr. rmsd 3.07078e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13964999 vol min/aver 0.325! load imb.: force 12.1% pme mesh/force 1.087 Step Time 13965000 27930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49914e+03 2.43301e+04 1.80073e+04 1.93883e+02 3.50432e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61452e+04 -1.77359e+03 -2.59746e+05 5.99770e+02 -1.44240e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60286e+04 -8.82114e+04 4.44721e+05 2.99897e+02 3.89003e+02 Constr. rmsd 3.09513e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13965999 vol min/aver 0.324! load imb.: force 10.2% pme mesh/force 1.085 Step Time 13966000 27932.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52252e+03 2.45685e+04 1.79080e+04 2.02515e+02 3.40678e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60335e+04 -2.10674e+03 -2.59496e+05 6.02630e+02 -1.44359e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58123e+04 -8.85464e+04 4.44726e+05 2.98739e+02 -2.66619e+02 Constr. rmsd 3.10445e-06 DD step 13966999 vol min/aver 0.319 load imb.: force 10.9% pme mesh/force 1.096 Step Time 13967000 27934.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52485e+03 2.44739e+04 1.79207e+04 1.91905e+02 3.57539e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58406e+04 -1.73116e+03 -2.59016e+05 6.14871e+02 -1.43605e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61091e+04 -8.74960e+04 4.44640e+05 3.00328e+02 4.59587e+02 Constr. rmsd 3.13552e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13967999 vol min/aver 0.336! load imb.: force 9.8% pme mesh/force 1.095 Step Time 13968000 27936.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43413e+03 2.43690e+04 1.77999e+04 1.90204e+02 3.49631e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60523e+04 -2.21236e+03 -2.59098e+05 5.94437e+02 -1.44374e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51594e+04 -8.92149e+04 4.44706e+05 2.95245e+02 2.84091e+02 Constr. rmsd 3.13492e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13968999 vol min/aver 0.318! load imb.: force 13.5% pme mesh/force 1.028 Step Time 13969000 27938.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48727e+03 2.43287e+04 1.78315e+04 1.71860e+02 3.38691e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59523e+04 -2.63156e+03 -2.58386e+05 5.75732e+02 -1.44283e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50778e+04 -8.92052e+04 4.44717e+05 2.94808e+02 1.41894e+02 Constr. rmsd 3.01930e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13969999 vol min/aver 0.338! load imb.: force 15.0% pme mesh/force 1.046 Step Time 13970000 27940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59931e+03 2.42519e+04 1.79994e+04 1.81653e+02 3.52881e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61539e+04 -2.19184e+03 -2.59372e+05 6.25030e+02 -1.44224e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46769e+04 -8.95467e+04 4.44895e+05 2.92662e+02 -1.27518e+01 Constr. rmsd 3.00232e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13970999 vol min/aver 0.340! load imb.: force 12.0% pme mesh/force 1.055 Step Time 13971000 27942.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42259e+03 2.43280e+04 1.78774e+04 1.54254e+02 3.55058e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60457e+04 -2.79470e+03 -2.58471e+05 5.91905e+02 -1.44295e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52153e+04 -8.90799e+04 4.44925e+05 2.95544e+02 3.26429e+02 Constr. rmsd 3.02627e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13971999 vol min/aver 0.352! load imb.: force 8.4% pme mesh/force 1.111 Step Time 13972000 27944.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57801e+03 2.44567e+04 1.78247e+04 1.98352e+02 3.45626e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59912e+04 -2.81135e+03 -2.58374e+05 6.45031e+02 -1.44035e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57641e+04 -8.82713e+04 4.44913e+05 2.98482e+02 -1.66004e+02 Constr. rmsd 3.11692e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13972999 vol min/aver 0.355! load imb.: force 10.2% pme mesh/force 1.084 Step Time 13973000 27946.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62332e+03 2.42536e+04 1.80942e+04 1.80077e+02 3.39619e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57396e+04 -2.67560e+03 -2.58854e+05 5.83724e+02 -1.44659e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58908e+04 -8.87682e+04 4.45033e+05 2.99160e+02 -1.47957e+02 Constr. rmsd 3.07627e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13973999 vol min/aver 0.329! load imb.: force 11.8% pme mesh/force 1.032 Step Time 13974000 27948.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32613e+03 2.46647e+04 1.77490e+04 1.60311e+02 3.40990e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59045e+04 -2.45078e+03 -2.58494e+05 6.02776e+02 -1.44127e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55933e+04 -8.85340e+04 4.45023e+05 2.97567e+02 1.05360e+02 Constr. rmsd 3.03888e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13974999 vol min/aver 0.314! load imb.: force 12.3% pme mesh/force 1.134 Step Time 13975000 27950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59108e+03 2.43468e+04 1.80177e+04 1.80662e+02 3.46309e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57869e+04 -2.66447e+03 -2.58710e+05 6.08557e+02 -1.44379e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51783e+04 -8.92010e+04 4.45102e+05 2.95346e+02 -2.27182e+02 Constr. rmsd 2.95158e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13975999 vol min/aver 0.291! load imb.: force 9.3% pme mesh/force 1.100 Step Time 13976000 27952.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46200e+03 2.42900e+04 1.78814e+04 2.13866e+02 3.42959e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60096e+04 -2.81930e+03 -2.58748e+05 6.17701e+02 -1.44663e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54154e+04 -8.92479e+04 4.45145e+05 2.96615e+02 -1.94252e+02 Constr. rmsd 2.91780e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13976999 vol min/aver 0.287! load imb.: force 13.0% pme mesh/force 1.073 Step Time 13977000 27954.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54429e+03 2.42095e+04 1.78662e+04 1.69891e+02 3.39249e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57628e+04 -2.45543e+03 -2.58953e+05 6.21219e+02 -1.44842e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43339e+04 -9.05085e+04 4.45218e+05 2.90826e+02 2.15995e+02 Constr. rmsd 2.84620e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13977999 vol min/aver 0.297! load imb.: force 8.5% pme mesh/force 1.075 Step Time 13978000 27956.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33770e+03 2.45391e+04 1.79028e+04 2.18104e+02 3.39429e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55867e+04 -2.40639e+03 -2.59019e+05 6.03133e+02 -1.44844e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52667e+04 -8.95771e+04 4.45220e+05 2.95819e+02 -3.01220e+02 Constr. rmsd 3.02027e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13978999 vol min/aver 0.285! load imb.: force 9.1% pme mesh/force 1.101 Step Time 13979000 27958.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45555e+03 2.42709e+04 1.79940e+04 2.11697e+02 3.42497e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59207e+04 -2.87482e+03 -2.58678e+05 6.15319e+02 -1.44660e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51829e+04 -8.94769e+04 4.45218e+05 2.95371e+02 -1.46634e+02 Constr. rmsd 3.02029e-06 DD step 13979999 vol min/aver 0.299 load imb.: force 9.4% pme mesh/force 1.096 Step Time 13980000 27960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51408e+03 2.43081e+04 1.79832e+04 1.67258e+02 3.36203e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55897e+04 -2.58522e+03 -2.58930e+05 5.85322e+02 -1.45005e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42158e+04 -9.07893e+04 4.45139e+05 2.90194e+02 -4.25861e+02 Constr. rmsd 2.81900e-06 DD step 13980999 vol min/aver 0.302 load imb.: force 10.8% pme mesh/force 1.082 Step Time 13981000 27962.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34125e+03 2.44911e+04 1.79348e+04 1.92351e+02 3.47174e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58714e+04 -2.30117e+03 -2.59413e+05 6.48086e+02 -1.44764e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51597e+04 -8.96041e+04 4.45283e+05 2.95246e+02 -2.54058e+02 Constr. rmsd 2.95551e-06 DD step 13981999 vol min/aver 0.280 load imb.: force 10.9% pme mesh/force 1.103 Step Time 13982000 27964.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55078e+03 2.45922e+04 1.82421e+04 1.74978e+02 3.55753e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59230e+04 -2.63643e+03 -2.57993e+05 6.37160e+02 -1.42951e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56007e+04 -8.73507e+04 4.45200e+05 2.97607e+02 5.27289e+00 Constr. rmsd 3.12099e-06 DD step 13982999 vol min/aver 0.285 load imb.: force 11.5% pme mesh/force 1.113 Step Time 13983000 27966.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60356e+03 2.40465e+04 1.80689e+04 1.93798e+02 3.47060e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57707e+04 -2.53390e+03 -2.58145e+05 5.96218e+02 -1.43929e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52317e+04 -8.86970e+04 4.45274e+05 2.95632e+02 4.07242e+02 Constr. rmsd 3.18502e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13983999 vol min/aver 0.289! load imb.: force 10.3% pme mesh/force 1.066 Step Time 13984000 27968.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49329e+03 2.42383e+04 1.80078e+04 1.78769e+02 3.47168e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56294e+04 -2.85753e+03 -2.58510e+05 5.65612e+02 -1.44783e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50410e+04 -8.97415e+04 4.45405e+05 2.94611e+02 -4.79447e+02 Constr. rmsd 2.99360e-06 DD step 13984999 vol min/aver 0.280 load imb.: force 10.4% pme mesh/force 1.085 Step Time 13985000 27970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41976e+03 2.45628e+04 1.81364e+04 1.63140e+02 3.54111e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56754e+04 -2.02327e+03 -2.59576e+05 5.86755e+02 -1.44514e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52670e+04 -8.92469e+04 4.45463e+05 2.95821e+02 2.86035e+02 Constr. rmsd 3.12924e-06 DD step 13985999 vol min/aver 0.262 load imb.: force 12.2% pme mesh/force 1.060 Step Time 13986000 27972.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45252e+03 2.44600e+04 1.81663e+04 1.67053e+02 3.46222e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56428e+04 -3.17603e+03 -2.58250e+05 6.04417e+02 -1.44471e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52378e+04 -8.92327e+04 4.45597e+05 2.95665e+02 -4.27962e+02 Constr. rmsd 2.94830e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13986999 vol min/aver 0.280! load imb.: force 9.6% pme mesh/force 1.085 Step Time 13987000 27974.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39078e+03 2.41813e+04 1.81096e+04 1.51978e+02 3.55953e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58470e+04 -2.33611e+03 -2.59244e+05 5.73845e+02 -1.44766e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55634e+04 -8.92031e+04 4.45639e+05 2.97407e+02 3.26129e+02 Constr. rmsd 3.00133e-06 DD step 13987999 vol min/aver 0.296 load imb.: force 14.4% pme mesh/force 1.086 Step Time 13988000 27976.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55954e+03 2.47472e+04 1.80678e+04 1.96842e+02 3.54152e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59835e+04 -2.75448e+03 -2.59029e+05 5.69459e+02 -1.44118e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53909e+04 -8.87271e+04 4.45703e+05 2.96484e+02 4.65460e+02 Constr. rmsd 3.13135e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13988999 vol min/aver 0.302! load imb.: force 10.3% pme mesh/force 1.089 Step Time 13989000 27978.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41407e+03 2.46824e+04 1.81546e+04 1.93624e+02 3.58595e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55978e+04 -2.63688e+03 -2.58573e+05 6.45651e+02 -1.43936e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53243e+04 -8.86119e+04 4.45637e+05 2.96127e+02 1.30759e+02 Constr. rmsd 2.92098e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13989999 vol min/aver 0.292! load imb.: force 15.3% pme mesh/force 1.098 Step Time 13990000 27980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51813e+03 2.43582e+04 1.80751e+04 2.00440e+02 3.43512e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59374e+04 -2.25123e+03 -2.59209e+05 6.17311e+02 -1.44318e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54745e+04 -8.88440e+04 4.45623e+05 2.96931e+02 -3.73406e+02 Constr. rmsd 3.06761e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13990999 vol min/aver 0.275! load imb.: force 13.0% pme mesh/force 1.101 Step Time 13991000 27982.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47810e+03 2.42467e+04 1.79984e+04 2.27927e+02 3.47199e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56265e+04 -2.72216e+03 -2.58220e+05 6.27852e+02 -1.44265e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51328e+04 -8.91321e+04 4.45581e+05 2.95102e+02 -4.13482e+01 Constr. rmsd 2.94793e-06 DD step 13991999 vol min/aver 0.283 load imb.: force 9.5% pme mesh/force 1.086 Step Time 13992000 27984.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45510e+03 2.45497e+04 1.78173e+04 1.89254e+02 3.32741e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55094e+04 -2.61612e+03 -2.58538e+05 5.82962e+02 -1.44723e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56614e+04 -8.90614e+04 4.45703e+05 2.97932e+02 -2.35136e+02 Constr. rmsd 3.14362e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13992999 vol min/aver 0.307! load imb.: force 10.2% pme mesh/force 1.107 Step Time 13993000 27986.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42745e+03 2.42814e+04 1.78373e+04 1.66385e+02 3.35544e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58150e+04 -1.89144e+03 -2.59860e+05 6.51594e+02 -1.45217e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46285e+04 -9.05886e+04 4.45729e+05 2.92403e+02 2.09400e+00 Constr. rmsd 2.85047e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13993999 vol min/aver 0.302! load imb.: force 10.6% pme mesh/force 1.122 Step Time 13994000 27988.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60447e+03 2.39423e+04 1.77431e+04 2.05345e+02 3.33297e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56948e+04 -2.54543e+03 -2.59504e+05 6.17442e+02 -1.45909e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47720e+04 -9.11371e+04 4.45720e+05 2.93171e+02 -4.92045e+02 Constr. rmsd 3.02103e-06 DD step 13994999 vol min/aver 0.285 load imb.: force 12.5% pme mesh/force 1.094 Step Time 13995000 27990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44346e+03 2.43381e+04 1.80140e+04 2.02069e+02 3.36398e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59124e+04 -2.56617e+03 -2.58505e+05 5.94226e+02 -1.44203e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58049e+04 -8.83977e+04 4.45749e+05 2.98700e+02 5.57968e+01 Constr. rmsd 3.01441e-06 DD step 13995999 vol min/aver 0.276 load imb.: force 10.6% pme mesh/force 1.125 Step Time 13996000 27992.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48967e+03 2.41887e+04 1.79285e+04 1.94186e+02 3.46548e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62025e+04 -2.34173e+03 -2.59528e+05 6.35901e+02 -1.44765e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48926e+04 -8.98721e+04 4.45829e+05 2.93817e+02 -4.80947e+01 Constr. rmsd 3.01771e-06 DD step 13996999 vol min/aver 0.279 load imb.: force 9.5% pme mesh/force 1.121 Step Time 13997000 27994.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52201e+03 2.44886e+04 1.78413e+04 2.01053e+02 3.34611e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58618e+04 -1.73722e+03 -2.59905e+05 5.87155e+02 -1.44794e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52825e+04 -8.95114e+04 4.45884e+05 2.95904e+02 2.81747e+01 Constr. rmsd 2.93436e-06 DD step 13997999 vol min/aver 0.258 load imb.: force 10.9% pme mesh/force 1.064 Step Time 13998000 27996.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61798e+03 2.40175e+04 1.78169e+04 1.64282e+02 3.44298e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62931e+04 -2.05123e+03 -2.59317e+05 6.18797e+02 -1.44397e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51597e+04 -8.92374e+04 4.45874e+05 2.95246e+02 1.40973e+02 Constr. rmsd 3.12397e-06 DD step 13998999 vol min/aver 0.264 load imb.: force 8.0% pme mesh/force 1.109 Step Time 13999000 27998.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42696e+03 2.42744e+04 1.79361e+04 2.17270e+02 3.57073e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58522e+04 -2.83547e+03 -2.59170e+05 6.21544e+02 -1.45106e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49422e+04 -9.01637e+04 4.45921e+05 2.94082e+02 -4.07365e+01 Constr. rmsd 3.04079e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13999999 vol min/aver 0.284! load imb.: force 13.6% pme mesh/force 1.091 Step Time 14000000 28000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38026e+03 2.41840e+04 1.79638e+04 1.48346e+02 3.46616e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61930e+04 -3.25376e+03 -2.59528e+05 5.80837e+02 -1.45865e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54952e+04 -9.03698e+04 4.45973e+05 2.97042e+02 -4.71579e+02 Constr. rmsd 2.84703e-06 DD step 14000999 vol min/aver 0.284 load imb.: force 10.5% pme mesh/force 1.079 Step Time 14001000 28002.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39573e+03 2.44133e+04 1.80025e+04 1.68881e+02 3.50257e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59252e+04 -2.00406e+03 -2.59551e+05 5.84915e+02 -1.44562e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44498e+04 -9.01119e+04 4.46033e+05 2.91447e+02 3.82025e+02 Constr. rmsd 2.91967e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14001999 vol min/aver 0.296! load imb.: force 10.1% pme mesh/force 1.115 Step Time 14002000 28004.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39520e+03 2.39512e+04 1.77917e+04 1.78909e+02 3.44311e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61957e+04 -2.36666e+03 -2.59575e+05 6.17963e+02 -1.45368e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48975e+04 -9.04701e+04 4.46043e+05 2.93843e+02 -5.87817e+01 Constr. rmsd 3.10813e-06 DD step 14002999 vol min/aver 0.309 load imb.: force 12.1% pme mesh/force 1.080 Step Time 14003000 28006.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46214e+03 2.39781e+04 1.79488e+04 2.28811e+02 3.48417e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62292e+04 -2.71918e+03 -2.58306e+05 6.43665e+02 -1.44050e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58505e+04 -8.81996e+04 4.46058e+05 2.98944e+02 -1.99931e+02 Constr. rmsd 2.96757e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14003999 vol min/aver 0.293! load imb.: force 7.0% pme mesh/force 1.122 Step Time 14004000 28008.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53947e+03 2.44499e+04 1.79987e+04 1.97881e+02 3.58731e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61155e+04 -1.70882e+03 -2.59485e+05 5.89570e+02 -1.43716e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54214e+04 -8.82945e+04 4.46166e+05 2.96647e+02 7.22666e+01 Constr. rmsd 2.97554e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14004999 vol min/aver 0.274! load imb.: force 10.5% pme mesh/force 1.091 Step Time 14005000 28010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54165e+03 2.38238e+04 1.79567e+04 1.98586e+02 3.48729e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61817e+04 -2.47135e+03 -2.59341e+05 5.88399e+02 -1.45034e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56869e+04 -8.93474e+04 4.46237e+05 2.98069e+02 -2.20473e+02 Constr. rmsd 3.13717e-06 DD step 14005999 vol min/aver 0.312 load imb.: force 12.9% pme mesh/force 1.056 Step Time 14006000 28012.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34653e+03 2.43745e+04 1.80386e+04 1.90348e+02 3.47726e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61275e+04 -2.00994e+03 -2.59649e+05 6.24541e+02 -1.44479e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57217e+04 -8.87574e+04 4.46311e+05 2.98255e+02 2.87733e+02 Constr. rmsd 3.14065e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14006999 vol min/aver 0.330! load imb.: force 9.9% pme mesh/force 1.112 Step Time 14007000 28014.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48754e+03 2.47271e+04 1.79531e+04 1.78327e+02 3.47592e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60199e+04 -2.62485e+03 -2.58222e+05 6.30490e+02 -1.43374e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54915e+04 -8.78829e+04 4.46291e+05 2.97022e+02 2.96951e+01 Constr. rmsd 3.01090e-06 DD step 14007999 vol min/aver 0.306 load imb.: force 10.7% pme mesh/force 1.099 Step Time 14008000 28016.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53758e+03 2.40379e+04 1.78076e+04 1.73424e+02 3.40226e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61995e+04 -2.55813e+03 -2.58469e+05 6.29675e+02 -1.44239e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54541e+04 -8.87850e+04 4.46199e+05 2.96822e+02 -3.73751e+02 Constr. rmsd 3.02404e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14008999 vol min/aver 0.298! load imb.: force 8.8% pme mesh/force 1.163 Step Time 14009000 28018.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63064e+03 2.43649e+04 1.78733e+04 1.90964e+02 3.39650e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62327e+04 -2.16533e+03 -2.58981e+05 6.41006e+02 -1.43816e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55311e+04 -8.82851e+04 4.46229e+05 2.97235e+02 -9.70366e+01 Constr. rmsd 2.99704e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14009999 vol min/aver 0.283! load imb.: force 13.3% pme mesh/force 1.105 Step Time 14010000 28020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46371e+03 2.39550e+04 1.82003e+04 1.69570e+02 3.42236e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63095e+04 -2.34815e+03 -2.59162e+05 6.04024e+02 -1.44385e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54669e+04 -8.89184e+04 4.46137e+05 2.96890e+02 -1.70744e+02 Constr. rmsd 3.00173e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14010999 vol min/aver 0.269! load imb.: force 11.1% pme mesh/force 1.066 Step Time 14011000 28022.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59858e+03 2.42874e+04 1.80688e+04 2.03382e+02 3.54016e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61301e+04 -2.38425e+03 -2.59179e+05 5.81917e+02 -1.44153e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51457e+04 -8.90074e+04 4.46252e+05 2.95171e+02 2.26471e+02 Constr. rmsd 2.93396e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14011999 vol min/aver 0.264! load imb.: force 9.1% pme mesh/force 1.149 Step Time 14012000 28024.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47542e+03 2.42685e+04 1.79821e+04 2.00911e+02 3.56451e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61099e+04 -2.56998e+03 -2.58414e+05 6.46286e+02 -1.43737e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43777e+04 -8.93592e+04 4.46224e+05 2.91060e+02 -1.11910e+02 Constr. rmsd 3.02362e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14012999 vol min/aver 0.282! load imb.: force 12.8% pme mesh/force 1.106 Step Time 14013000 28026.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44410e+03 2.46710e+04 1.79632e+04 2.10281e+02 3.45555e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60753e+04 -2.33973e+03 -2.58677e+05 6.21476e+02 -1.43576e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57069e+04 -8.78694e+04 4.46428e+05 2.98175e+02 -6.14743e+01 Constr. rmsd 3.09665e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14013999 vol min/aver 0.281! load imb.: force 9.1% pme mesh/force 1.114 Step Time 14014000 28028.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50833e+03 2.44747e+04 1.80134e+04 1.59689e+02 3.53132e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61173e+04 -2.43474e+03 -2.57916e+05 6.10345e+02 -1.42936e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59597e+04 -8.69758e+04 4.46517e+05 2.99528e+02 -2.74338e+01 Constr. rmsd 3.04680e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14014999 vol min/aver 0.279! load imb.: force 12.6% pme mesh/force 1.119 Step Time 14015000 28030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57786e+03 2.41789e+04 1.82363e+04 2.04731e+02 3.34113e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58175e+04 -2.31435e+03 -2.58367e+05 6.11800e+02 -1.43714e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54591e+04 -8.82545e+04 4.46422e+05 2.96849e+02 -2.94667e+02 Constr. rmsd 2.99539e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14015999 vol min/aver 0.271! load imb.: force 10.0% pme mesh/force 1.098 Step Time 14016000 28032.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41414e+03 2.41964e+04 1.79577e+04 1.65155e+02 3.49495e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61441e+04 -2.54709e+03 -2.58180e+05 6.28487e+02 -1.43727e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57154e+04 -8.80112e+04 4.46654e+05 2.98221e+02 3.57391e+02 Constr. rmsd 2.96216e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14016999 vol min/aver 0.271! load imb.: force 10.0% pme mesh/force 1.121 Step Time 14017000 28034.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50816e+03 2.45037e+04 1.79923e+04 1.85830e+02 3.48466e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58529e+04 -2.51989e+03 -2.58117e+05 6.09470e+02 -1.43500e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59346e+04 -8.75657e+04 4.46589e+05 2.99394e+02 -3.75318e+02 Constr. rmsd 3.00769e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14017999 vol min/aver 0.266! load imb.: force 12.4% pme mesh/force 1.085 Step Time 14018000 28036.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43643e+03 2.43286e+04 1.78496e+04 1.83580e+02 3.44592e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59785e+04 -2.47512e+03 -2.58877e+05 6.08423e+02 -1.44521e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49824e+04 -8.95385e+04 4.46679e+05 2.94297e+02 5.99085e+01 Constr. rmsd 2.97868e-06 DD step 14018999 vol min/aver 0.266 load imb.: force 8.9% pme mesh/force 1.133 Step Time 14019000 28038.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63384e+03 2.44992e+04 1.80162e+04 2.01099e+02 3.54157e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57627e+04 -3.11747e+03 -2.57149e+05 5.80870e+02 -1.43031e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61357e+04 -8.68956e+04 4.46694e+05 3.00471e+02 -2.85139e+02 Constr. rmsd 3.14978e-06 DD step 14019999 vol min/aver 0.259 load imb.: force 9.7% pme mesh/force 1.120 Step Time 14020000 28040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46360e+03 2.43483e+04 1.80904e+04 1.96092e+02 3.51962e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58705e+04 -2.30425e+03 -2.58748e+05 5.80851e+02 -1.43983e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52752e+04 -8.87080e+04 4.46749e+05 2.95865e+02 -3.10445e+01 Constr. rmsd 3.05361e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14020999 vol min/aver 0.265! load imb.: force 13.4% pme mesh/force 1.071 Step Time 14021000 28042.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41693e+03 2.39146e+04 1.81025e+04 1.69125e+02 3.49592e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59417e+04 -2.26637e+03 -2.58722e+05 5.82037e+02 -1.44365e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57498e+04 -8.86156e+04 4.46706e+05 2.98405e+02 3.63942e+02 Constr. rmsd 2.98495e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14021999 vol min/aver 0.266! load imb.: force 9.6% pme mesh/force 1.125 Step Time 14022000 28044.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36617e+03 2.43973e+04 1.80058e+04 1.93990e+02 3.48507e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58915e+04 -2.71950e+03 -2.58591e+05 6.23658e+02 -1.44347e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53896e+04 -8.89571e+04 4.46787e+05 2.96477e+02 -3.59139e+02 Constr. rmsd 3.11389e-06 DD step 14022999 vol min/aver 0.290 load imb.: force 13.1% pme mesh/force 1.090 Step Time 14023000 28046.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31017e+03 2.43037e+04 1.78983e+04 2.12273e+02 3.49103e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58734e+04 -2.20484e+03 -2.59140e+05 6.34545e+02 -1.44622e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50163e+04 -8.96054e+04 4.46889e+05 2.94479e+02 -3.13989e+01 Constr. rmsd 3.12552e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14023999 vol min/aver 0.294! load imb.: force 13.4% pme mesh/force 1.098 Step Time 14024000 28048.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67326e+03 2.44029e+04 1.78660e+04 1.77279e+02 3.41864e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61181e+04 -2.80972e+03 -2.59195e+05 6.02953e+02 -1.44746e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56975e+04 -8.90484e+04 4.47166e+05 2.98125e+02 -4.57589e+02 Constr. rmsd 3.09529e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14024999 vol min/aver 0.298! load imb.: force 11.8% pme mesh/force 1.113 Step Time 14025000 28050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44073e+03 2.46508e+04 1.79483e+04 2.15500e+02 3.33842e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59996e+04 -2.99243e+03 -2.58113e+05 6.01989e+02 -1.43910e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50169e+04 -8.88933e+04 4.47018e+05 2.94482e+02 -5.70927e+02 Constr. rmsd 2.99295e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14025999 vol min/aver 0.321! load imb.: force 11.8% pme mesh/force 1.062 Step Time 14026000 28052.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49889e+03 2.44262e+04 1.81082e+04 1.48336e+02 3.50519e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60826e+04 -2.68864e+03 -2.59164e+05 5.91858e+02 -1.44491e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55562e+04 -8.89351e+04 4.46927e+05 2.97368e+02 -1.81887e+02 Constr. rmsd 2.93255e-06 DD step 14026999 vol min/aver 0.328 load imb.: force 10.1% pme mesh/force 1.074 Step Time 14027000 28054.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37174e+03 2.44861e+04 1.79422e+04 1.89090e+02 3.48367e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59899e+04 -2.34734e+03 -2.58542e+05 6.32197e+02 -1.43795e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51637e+04 -8.86312e+04 4.47096e+05 2.95268e+02 1.89369e+02 Constr. rmsd 2.97750e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14027999 vol min/aver 0.322! load imb.: force 11.0% pme mesh/force 1.091 Step Time 14028000 28056.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63666e+03 2.42990e+04 1.79438e+04 1.64371e+02 3.29014e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58256e+04 -2.58766e+03 -2.58603e+05 6.13858e+02 -1.44418e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56082e+04 -8.88095e+04 4.47108e+05 2.97647e+02 -3.18931e+02 Constr. rmsd 3.00333e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14028999 vol min/aver 0.323! load imb.: force 13.7% pme mesh/force 1.122 Step Time 14029000 28058.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56987e+03 2.46368e+04 1.81921e+04 1.94629e+02 3.49780e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59733e+04 -2.45197e+03 -2.58548e+05 6.14477e+02 -1.43321e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52182e+04 -8.81030e+04 4.47246e+05 2.95559e+02 5.06712e+02 Constr. rmsd 2.94793e-06 DD step 14029999 vol min/aver 0.326 load imb.: force 13.9% pme mesh/force 1.102 Step Time 14030000 28060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47118e+03 2.43901e+04 1.79259e+04 1.81713e+02 3.47844e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60558e+04 -2.29494e+03 -2.59033e+05 6.17932e+02 -1.44207e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51573e+04 -8.90497e+04 4.47318e+05 2.95233e+02 3.32823e+02 Constr. rmsd 3.09454e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14030999 vol min/aver 0.323! load imb.: force 18.1% pme mesh/force 1.113 Step Time 14031000 28062.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32852e+03 2.48132e+04 1.78329e+04 1.81681e+02 3.42615e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60822e+04 -2.58770e+03 -2.58530e+05 6.03683e+02 -1.43849e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51961e+04 -8.86531e+04 4.47355e+05 2.95441e+02 6.17885e+02 Constr. rmsd 3.13374e-06 DD step 14031999 vol min/aver 0.331 load imb.: force 9.8% pme mesh/force 1.103 Step Time 14032000 28064.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61748e+03 2.43983e+04 1.80409e+04 1.75555e+02 3.49884e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59948e+04 -2.74691e+03 -2.58673e+05 5.88881e+02 -1.44105e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53572e+04 -8.87479e+04 4.47314e+05 2.96303e+02 -4.11372e+01 Constr. rmsd 3.10456e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14032999 vol min/aver 0.338! load imb.: force 8.5% pme mesh/force 1.129 Step Time 14033000 28066.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47153e+03 2.42541e+04 1.79263e+04 2.18635e+02 3.34199e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61272e+04 -2.81721e+03 -2.58829e+05 6.14088e+02 -1.44692e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54739e+04 -8.92184e+04 4.47364e+05 2.96928e+02 7.24555e+00 Constr. rmsd 3.02038e-06 DD step 14033999 vol min/aver 0.337 load imb.: force 13.1% pme mesh/force 1.130 Step Time 14034000 28068.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48341e+03 2.41602e+04 1.79882e+04 1.98851e+02 3.39091e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58432e+04 -2.93653e+03 -2.58460e+05 6.01441e+02 -1.44730e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47351e+04 -8.99950e+04 4.47298e+05 2.92973e+02 -6.55143e+02 Constr. rmsd 3.00016e-06 DD step 14034999 vol min/aver 0.293 load imb.: force 14.7% pme mesh/force 1.081 Step Time 14035000 28070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35563e+03 2.43958e+04 1.78174e+04 1.72828e+02 3.51546e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61920e+04 -2.26138e+03 -2.59065e+05 6.04642e+02 -1.44272e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50799e+04 -8.91925e+04 4.47272e+05 2.94819e+02 -3.02481e+02 Constr. rmsd 3.00966e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14035999 vol min/aver 0.317! load imb.: force 9.0% pme mesh/force 1.104 Step Time 14036000 28072.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52835e+03 2.40949e+04 1.81014e+04 1.61519e+02 3.47628e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63084e+04 -2.19506e+03 -2.59125e+05 6.25636e+02 -1.44024e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48454e+04 -8.91785e+04 4.47411e+05 2.93564e+02 -1.14976e+01 Constr. rmsd 2.94654e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14036999 vol min/aver 0.316! load imb.: force 12.5% pme mesh/force 1.121 Step Time 14037000 28074.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57732e+03 2.41205e+04 1.78238e+04 1.74780e+02 3.47221e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64796e+04 -2.54115e+03 -2.59982e+05 5.81395e+02 -1.45293e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48269e+04 -9.04662e+04 4.47416e+05 2.93465e+02 -3.29089e+02 Constr. rmsd 2.92356e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14037999 vol min/aver 0.312! load imb.: force 10.4% pme mesh/force 1.125 Step Time 14038000 28076.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45785e+03 2.42971e+04 1.80041e+04 1.93806e+02 3.46717e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61007e+04 -2.16717e+03 -2.59430e+05 6.26796e+02 -1.44450e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51972e+04 -8.92524e+04 4.47461e+05 2.95447e+02 6.39432e+01 Constr. rmsd 3.00670e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14038999 vol min/aver 0.321! load imb.: force 8.6% pme mesh/force 1.135 Step Time 14039000 28078.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51044e+03 2.44671e+04 1.79734e+04 1.82214e+02 3.47390e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60945e+04 -2.91385e+03 -2.58481e+05 6.09305e+02 -1.44084e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48583e+04 -8.92261e+04 4.47534e+05 2.93633e+02 1.43602e+02 Constr. rmsd 3.05305e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14039999 vol min/aver 0.325! load imb.: force 9.5% pme mesh/force 1.116 Step Time 14040000 28080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.73057e+03 2.45121e+04 1.78771e+04 1.21714e+02 3.44541e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59563e+04 -2.39761e+03 -2.58565e+05 6.24305e+02 -1.43695e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50668e+04 -8.86279e+04 4.47452e+05 2.94749e+02 4.60590e+01 Constr. rmsd 3.08131e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14040999 vol min/aver 0.319! load imb.: force 10.7% pme mesh/force 1.129 Step Time 14041000 28082.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41623e+03 2.42013e+04 1.78689e+04 2.13498e+02 3.54853e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59328e+04 -2.54688e+03 -2.58414e+05 6.00879e+02 -1.44178e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55046e+04 -8.86738e+04 4.47442e+05 2.97092e+02 2.43719e+02 Constr. rmsd 2.90970e-06 DD step 14041999 vol min/aver 0.298 load imb.: force 10.9% pme mesh/force 1.124 Step Time 14042000 28084.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38829e+03 2.45675e+04 1.79425e+04 1.65527e+02 3.45202e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56999e+04 -2.88078e+03 -2.58363e+05 6.22567e+02 -1.44406e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53466e+04 -8.90592e+04 4.47411e+05 2.96247e+02 -4.34359e+02 Constr. rmsd 3.01993e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14042999 vol min/aver 0.317! load imb.: force 11.6% pme mesh/force 1.111 Step Time 14043000 28086.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36332e+03 2.41671e+04 1.79562e+04 2.03688e+02 3.48528e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59240e+04 -2.59680e+03 -2.58488e+05 6.28495e+02 -1.44356e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57084e+04 -8.86479e+04 4.47382e+05 2.98184e+02 9.78453e+01 Constr. rmsd 3.02396e-06 DD step 14043999 vol min/aver 0.306 load imb.: force 9.5% pme mesh/force 1.130 Step Time 14044000 28088.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50818e+03 2.41710e+04 1.78654e+04 2.22273e+02 3.51875e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57588e+04 -2.48633e+03 -2.58537e+05 6.11367e+02 -1.44367e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60428e+04 -8.83246e+04 4.47491e+05 2.99973e+02 -1.26490e+02 Constr. rmsd 2.99718e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14044999 vol min/aver 0.310! load imb.: force 12.3% pme mesh/force 1.085 Step Time 14045000 28090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45730e+03 2.42769e+04 1.80450e+04 2.19874e+02 3.35736e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58571e+04 -2.43430e+03 -2.58317e+05 6.07728e+02 -1.43930e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58425e+04 -8.80873e+04 4.47475e+05 2.98901e+02 -2.15429e+02 Constr. rmsd 3.01953e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14045999 vol min/aver 0.315! load imb.: force 9.8% pme mesh/force 1.103 Step Time 14046000 28092.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41297e+03 2.49648e+04 1.82107e+04 1.93754e+02 3.43065e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56052e+04 -2.00510e+03 -2.59010e+05 6.07713e+02 -1.43590e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53455e+04 -8.82440e+04 4.47684e+05 2.96241e+02 7.03709e+01 Constr. rmsd 3.15696e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14046999 vol min/aver 0.339! load imb.: force 10.4% pme mesh/force 1.113 Step Time 14047000 28094.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40923e+03 2.43480e+04 1.81058e+04 2.13326e+02 3.41142e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59530e+04 -2.79827e+03 -2.58338e+05 6.01515e+02 -1.44094e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54171e+04 -8.86765e+04 4.47732e+05 2.96624e+02 -3.30770e+02 Constr. rmsd 3.00712e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14047999 vol min/aver 0.320! load imb.: force 13.1% pme mesh/force 1.054 Step Time 14048000 28096.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59196e+03 2.43461e+04 1.81057e+04 1.88377e+02 3.53281e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59862e+04 -2.41992e+03 -2.59227e+05 6.65370e+02 -1.44231e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59820e+04 -8.82486e+04 4.47905e+05 2.99648e+02 3.50851e+02 Constr. rmsd 3.07639e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14048999 vol min/aver 0.341! load imb.: force 12.1% pme mesh/force 1.087 Step Time 14049000 28098.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48146e+03 2.49040e+04 1.80000e+04 2.07749e+02 3.33854e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58546e+04 -2.35950e+03 -2.58970e+05 5.89848e+02 -1.43953e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48270e+04 -8.91265e+04 4.48046e+05 2.93465e+02 -2.35511e+02 Constr. rmsd 3.06185e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14049999 vol min/aver 0.315! load imb.: force 9.6% pme mesh/force 1.118 Step Time 14050000 28100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24101e+03 2.43831e+04 1.80021e+04 1.93560e+02 3.34713e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59016e+04 -2.07398e+03 -2.59959e+05 6.52073e+02 -1.45312e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48568e+04 -9.04554e+04 4.47932e+05 2.93625e+02 -1.94043e+02 Constr. rmsd 2.91951e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14050999 vol min/aver 0.321! load imb.: force 9.1% pme mesh/force 1.101 Step Time 14051000 28102.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33061e+03 2.42417e+04 1.78641e+04 2.10387e+02 3.40215e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59779e+04 -2.46562e+03 -2.59428e+05 5.82938e+02 -1.45283e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44254e+04 -9.08580e+04 4.47948e+05 2.91316e+02 -1.58038e+02 Constr. rmsd 2.93979e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14051999 vol min/aver 0.327! load imb.: force 10.4% pme mesh/force 1.082 Step Time 14052000 28104.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51516e+03 2.41602e+04 1.80816e+04 2.05690e+02 3.50403e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59160e+04 -2.27565e+03 -2.59368e+05 6.19211e+02 -1.44642e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45370e+04 -9.01046e+04 4.48099e+05 2.91913e+02 3.83502e+02 Constr. rmsd 3.00353e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14052999 vol min/aver 0.334! load imb.: force 10.9% pme mesh/force 1.057 Step Time 14053000 28106.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41924e+03 2.43609e+04 1.81010e+04 1.89698e+02 3.43222e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59173e+04 -2.83773e+03 -2.58472e+05 6.28272e+02 -1.44261e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54747e+04 -8.87861e+04 4.48027e+05 2.96932e+02 -1.61608e+02 Constr. rmsd 3.11031e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14053999 vol min/aver 0.334! load imb.: force 9.9% pme mesh/force 1.101 Step Time 14054000 28108.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39088e+03 2.42477e+04 1.78961e+04 2.06325e+02 3.45330e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57195e+04 -2.81531e+03 -2.58282e+05 6.25191e+02 -1.44558e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50043e+04 -8.95542e+04 4.48081e+05 2.94415e+02 1.12003e+02 Constr. rmsd 3.01525e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14054999 vol min/aver 0.328! load imb.: force 12.3% pme mesh/force 1.085 Step Time 14055000 28110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30877e+03 2.40404e+04 1.79181e+04 1.67811e+02 3.54126e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58964e+04 -3.13036e+03 -2.58395e+05 6.16285e+02 -1.45036e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57853e+04 -8.92512e+04 4.48063e+05 2.98595e+02 1.84641e+02 Constr. rmsd 3.20779e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14055999 vol min/aver 0.315! load imb.: force 12.0% pme mesh/force 1.086 Step Time 14056000 28112.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47526e+03 2.42867e+04 1.80435e+04 1.79988e+02 3.50428e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60718e+04 -1.95401e+03 -2.59469e+05 5.91276e+02 -1.44271e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50638e+04 -8.92068e+04 4.48142e+05 2.94733e+02 2.43470e+02 Constr. rmsd 2.96715e-06 DD step 14056999 vol min/aver 0.319 load imb.: force 14.7% pme mesh/force 1.111 Step Time 14057000 28114.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58448e+03 2.39205e+04 1.81597e+04 2.00936e+02 3.48926e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61001e+04 -1.89957e+03 -2.59847e+05 6.30353e+02 -1.44661e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46267e+04 -9.00348e+04 4.48192e+05 2.92393e+02 2.99253e+02 Constr. rmsd 3.00345e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14057999 vol min/aver 0.332! load imb.: force 14.2% pme mesh/force 1.098 Step Time 14058000 28116.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49614e+03 2.42852e+04 1.79300e+04 1.63861e+02 3.46812e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60573e+04 -2.47077e+03 -2.59581e+05 5.79060e+02 -1.45072e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54619e+04 -8.96104e+04 4.48198e+05 2.96864e+02 2.80416e+02 Constr. rmsd 3.02309e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 14058999 vol min/aver 0.340! load imb.: force 9.6% pme mesh/force 1.098 Step Time 14059000 28118.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58540e+03 2.47077e+04 1.78261e+04 2.22380e+02 3.45981e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61428e+04 -2.43890e+03 -2.59089e+05 6.55862e+02 -1.43928e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55849e+04 -8.83431e+04 4.48441e+05 2.97522e+02 -3.26209e+02 Constr. rmsd 3.04556e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14059999 vol min/aver 0.333! load imb.: force 10.3% pme mesh/force 1.098 Step Time 14060000 28120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49138e+03 2.44581e+04 1.80348e+04 1.94599e+02 3.39157e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59604e+04 -2.97091e+03 -2.57946e+05 6.34859e+02 -1.43752e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58149e+04 -8.79367e+04 4.48254e+05 2.98753e+02 -4.94954e+02 Constr. rmsd 3.02781e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14060999 vol min/aver 0.311! load imb.: force 11.8% pme mesh/force 1.077 Step Time 14061000 28122.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53558e+03 2.42255e+04 1.79258e+04 1.69959e+02 3.52736e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57684e+04 -2.11831e+03 -2.58312e+05 5.74005e+02 -1.43704e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55242e+04 -8.81798e+04 4.48268e+05 2.97198e+02 6.84182e+01 Constr. rmsd 3.04193e-06 DD step 14061999 vol min/aver 0.338 load imb.: force 12.9% pme mesh/force 1.088 Step Time 14062000 28124.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35636e+03 2.41090e+04 1.78380e+04 1.70143e+02 3.36350e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61296e+04 -2.68302e+03 -2.58794e+05 6.24697e+02 -1.44886e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54341e+04 -8.94518e+04 4.48284e+05 2.96715e+02 -7.72373e+01 Constr. rmsd 3.10454e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14062999 vol min/aver 0.324! load imb.: force 15.6% pme mesh/force 1.080 Step Time 14063000 28126.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51802e+03 2.43477e+04 1.79612e+04 2.19469e+02 3.42694e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59179e+04 -1.90609e+03 -2.59598e+05 6.23267e+02 -1.44489e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53638e+04 -8.91255e+04 4.48339e+05 2.96339e+02 -4.48181e+01 Constr. rmsd 2.92296e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14063999 vol min/aver 0.332! load imb.: force 10.4% pme mesh/force 1.090 Step Time 14064000 28128.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51048e+03 2.45296e+04 1.79966e+04 1.61176e+02 3.46163e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59908e+04 -2.93804e+03 -2.58470e+05 6.15045e+02 -1.44142e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56258e+04 -8.85167e+04 4.48235e+05 2.97741e+02 -5.26703e+02 Constr. rmsd 2.96061e-06 DD step 14064999 vol min/aver 0.334 load imb.: force 9.8% pme mesh/force 1.098 Step Time 14065000 28130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59552e+03 2.42787e+04 1.78879e+04 1.82193e+02 3.41198e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60815e+04 -2.13147e+03 -2.59148e+05 6.00745e+02 -1.44241e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47451e+04 -8.94958e+04 4.48368e+05 2.93027e+02 -2.53839e+02 Constr. rmsd 3.00907e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14065999 vol min/aver 0.313! load imb.: force 8.8% pme mesh/force 1.129 Step Time 14066000 28132.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57293e+03 2.39917e+04 1.78624e+04 1.46871e+02 3.51386e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61894e+04 -1.90511e+03 -2.59464e+05 6.31206e+02 -1.44461e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57533e+04 -8.87077e+04 4.48454e+05 2.98424e+02 1.98405e+02 Constr. rmsd 3.07783e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14066999 vol min/aver 0.321! load imb.: force 12.8% pme mesh/force 1.110 Step Time 14067000 28134.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44072e+03 2.43122e+04 1.79546e+04 2.14159e+02 3.37419e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58796e+04 -2.13036e+03 -2.59441e+05 5.64633e+02 -1.44831e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54028e+04 -8.94287e+04 4.48469e+05 2.96548e+02 -3.01188e+01 Constr. rmsd 2.94157e-06 DD step 14067999 vol min/aver 0.313 load imb.: force 9.8% pme mesh/force 1.124 Step Time 14068000 28136.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48172e+03 2.40179e+04 1.79225e+04 1.89129e+02 3.49381e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60849e+04 -1.74727e+03 -2.59694e+05 6.29199e+02 -1.44622e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49388e+04 -8.96835e+04 4.48501e+05 2.94064e+02 1.33979e+02 Constr. rmsd 2.89430e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14068999 vol min/aver 0.328! load imb.: force 10.0% pme mesh/force 1.119 Step Time 14069000 28138.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52408e+03 2.41550e+04 1.79063e+04 1.80458e+02 3.41083e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58169e+04 -1.40094e+03 -2.59875e+05 6.00817e+02 -1.44682e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53383e+04 -8.93437e+04 4.48482e+05 2.96202e+02 4.78832e+02 Constr. rmsd 2.99163e-06 DD step 14069999 vol min/aver 0.328 load imb.: force 10.9% pme mesh/force 1.076 Step Time 14070000 28140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49929e+03 2.42776e+04 1.78451e+04 2.10815e+02 3.44358e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59079e+04 -1.94208e+03 -2.59581e+05 6.52374e+02 -1.44686e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57693e+04 -8.89168e+04 4.48671e+05 2.98509e+02 1.52613e+02 Constr. rmsd 3.07072e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14070999 vol min/aver 0.321! load imb.: force 20.1% pme mesh/force 1.032 Step Time 14071000 28142.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54499e+03 2.42791e+04 1.77644e+04 1.95681e+02 3.48293e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61911e+04 -1.86734e+03 -2.59585e+05 5.90453e+02 -1.44404e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59353e+04 -8.84683e+04 4.48719e+05 2.99398e+02 1.98390e+02 Constr. rmsd 2.98204e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14071999 vol min/aver 0.321! load imb.: force 22.7% pme mesh/force 0.998 Step Time 14072000 28144.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57603e+03 2.45103e+04 1.81150e+04 1.93561e+02 3.49989e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59069e+04 -2.26570e+03 -2.58612e+05 6.05177e+02 -1.43471e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49969e+04 -8.84744e+04 4.48728e+05 2.94375e+02 9.49498e-01 Constr. rmsd 3.00096e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14072999 vol min/aver 0.317! load imb.: force 9.0% pme mesh/force 1.079 Step Time 14073000 28146.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35335e+03 2.41677e+04 1.78234e+04 1.97265e+02 3.41334e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56441e+04 -2.03167e+03 -2.58614e+05 6.29921e+02 -1.44416e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57381e+04 -8.86782e+04 4.48724e+05 2.98342e+02 1.55938e+02 Constr. rmsd 3.04143e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14073999 vol min/aver 0.320! load imb.: force 11.1% pme mesh/force 1.072 Step Time 14074000 28148.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47868e+03 2.46259e+04 1.78878e+04 1.88035e+02 3.45890e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60223e+04 -2.22025e+03 -2.58681e+05 6.46904e+02 -1.43592e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55145e+04 -8.80778e+04 4.48806e+05 2.97146e+02 3.35540e+02 Constr. rmsd 2.95634e-06 DD step 14074999 vol min/aver 0.325 load imb.: force 10.4% pme mesh/force 1.086 Step Time 14075000 28150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.86283e+03 2.42859e+04 1.79228e+04 1.76911e+02 3.43739e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59611e+04 -2.46005e+03 -2.58056e+05 6.34916e+02 -1.43234e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62916e+04 -8.69426e+04 4.48829e+05 3.01305e+02 -5.75058e+01 Constr. rmsd 2.98076e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14075999 vol min/aver 0.321! load imb.: force 12.2% pme mesh/force 1.076 Step Time 14076000 28152.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44615e+03 2.40834e+04 1.78556e+04 2.07388e+02 3.40510e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59061e+04 -2.61165e+03 -2.58335e+05 6.07914e+02 -1.44435e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59298e+04 -8.85056e+04 4.48929e+05 2.99368e+02 -2.92027e+02 Constr. rmsd 2.90266e-06 DD step 14076999 vol min/aver 0.320 load imb.: force 13.7% pme mesh/force 1.105 Step Time 14077000 28154.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31924e+03 2.41985e+04 1.78434e+04 2.23094e+02 3.45409e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59242e+04 -3.08713e+03 -2.57679e+05 6.33989e+02 -1.44170e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62154e+04 -8.79546e+04 4.48877e+05 3.00897e+02 2.66219e+02 Constr. rmsd 3.07388e-06 DD step 14077999 vol min/aver 0.316 load imb.: force 9.4% pme mesh/force 1.113 Step Time 14078000 28156.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53391e+03 2.39666e+04 1.79370e+04 1.69104e+02 3.47017e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62473e+04 -2.38607e+03 -2.58849e+05 6.49323e+02 -1.44262e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57586e+04 -8.85029e+04 4.48993e+05 2.98452e+02 -2.15912e+02 Constr. rmsd 3.17059e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14078999 vol min/aver 0.312! load imb.: force 8.7% pme mesh/force 1.079 Step Time 14079000 28158.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48801e+03 2.44098e+04 1.79968e+04 2.12106e+02 3.52250e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60485e+04 -1.70472e+03 -2.59299e+05 6.19855e+02 -1.43707e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62499e+04 -8.74568e+04 4.49051e+05 3.01082e+02 3.65979e+02 Constr. rmsd 3.02744e-06 DD step 14079999 vol min/aver 0.291 load imb.: force 11.0% pme mesh/force 1.078 Step Time 14080000 28160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61860e+03 2.46742e+04 1.80287e+04 1.81403e+02 3.34253e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60532e+04 -2.83024e+03 -2.57865e+05 6.45216e+02 -1.43152e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50603e+04 -8.80914e+04 4.49165e+05 2.94714e+02 -2.02500e+02 Constr. rmsd 2.94693e-06 DD step 14080999 vol min/aver 0.304 load imb.: force 10.5% pme mesh/force 1.057 Step Time 14081000 28162.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53000e+03 2.44416e+04 1.80041e+04 1.90560e+02 3.44831e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58606e+04 -2.30604e+03 -2.59233e+05 6.10287e+02 -1.44453e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54603e+04 -8.89929e+04 4.49239e+05 2.96856e+02 2.21375e+02 Constr. rmsd 2.87877e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14081999 vol min/aver 0.301! load imb.: force 9.0% pme mesh/force 1.066 Step Time 14082000 28164.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43356e+03 2.44272e+04 1.81001e+04 1.29407e+02 3.49553e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60751e+04 -2.86741e+03 -2.58817e+05 6.10010e+02 -1.44413e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49443e+04 -8.94688e+04 4.49272e+05 2.94093e+02 4.57667e+02 Constr. rmsd 2.99959e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14082999 vol min/aver 0.325! load imb.: force 11.3% pme mesh/force 1.109 Step Time 14083000 28166.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50663e+03 2.44166e+04 1.80141e+04 1.72812e+02 3.38459e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61917e+04 -2.80860e+03 -2.58774e+05 6.19284e+02 -1.44277e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54080e+04 -8.88690e+04 4.49212e+05 2.96576e+02 1.03167e+02 Constr. rmsd 3.11919e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14083999 vol min/aver 0.317! load imb.: force 13.0% pme mesh/force 1.078 Step Time 14084000 28168.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64567e+03 2.43039e+04 1.81461e+04 1.98332e+02 3.44148e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60453e+04 -2.60505e+03 -2.58774e+05 5.87201e+02 -1.44011e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52508e+04 -8.87604e+04 4.49245e+05 2.95734e+02 -9.97608e+01 Constr. rmsd 2.90709e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14084999 vol min/aver 0.307! load imb.: force 9.2% pme mesh/force 1.043 Step Time 14085000 28170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48941e+03 2.43686e+04 1.80544e+04 2.21821e+02 3.35464e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60823e+04 -3.10432e+03 -2.58301e+05 6.54636e+02 -1.44180e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57172e+04 -8.84627e+04 4.49375e+05 2.98231e+02 -2.49616e+02 Constr. rmsd 3.01093e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14085999 vol min/aver 0.304! load imb.: force 8.0% pme mesh/force 1.064 Step Time 14086000 28172.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45237e+03 2.43893e+04 1.78372e+04 1.76689e+02 3.42288e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61870e+04 -2.25291e+03 -2.59441e+05 6.41306e+02 -1.44587e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53829e+04 -8.92046e+04 4.49237e+05 2.96441e+02 2.12827e+02 Constr. rmsd 2.94485e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14086999 vol min/aver 0.316! load imb.: force 9.1% pme mesh/force 1.073 Step Time 14087000 28174.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57070e+03 2.41808e+04 1.79420e+04 1.65791e+02 3.45876e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59304e+04 -2.70169e+03 -2.58500e+05 6.09617e+02 -1.44344e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49980e+04 -8.93458e+04 4.49392e+05 2.94381e+02 -3.57733e+01 Constr. rmsd 3.11756e-06 DD step 14087999 vol min/aver 0.321 load imb.: force 10.0% pme mesh/force 1.103 Step Time 14088000 28176.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59665e+03 2.41438e+04 1.79629e+04 1.96676e+02 3.43168e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61568e+04 -2.65374e+03 -2.58997e+05 6.11823e+02 -1.44551e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59778e+04 -8.85730e+04 4.49427e+05 2.99625e+02 -2.21122e+01 Constr. rmsd 3.06774e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14088999 vol min/aver 0.311! load imb.: force 13.5% pme mesh/force 1.075 Step Time 14089000 28178.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55165e+03 2.44774e+04 1.78757e+04 1.84316e+02 3.36168e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61837e+04 -2.91192e+03 -2.58848e+05 6.51485e+02 -1.44474e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55019e+04 -8.89722e+04 4.49386e+05 2.97078e+02 -4.26520e+00 Constr. rmsd 3.02533e-06 DD step 14089999 vol min/aver 0.310 load imb.: force 16.0% pme mesh/force 1.017 Step Time 14090000 28180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61797e+03 2.41115e+04 1.79978e+04 1.83571e+02 3.44778e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62233e+04 -2.40572e+03 -2.59278e+05 6.20295e+02 -1.44481e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58349e+04 -8.86463e+04 4.49457e+05 2.98861e+02 7.22980e+02 Constr. rmsd 3.17178e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14090999 vol min/aver 0.330! load imb.: force 11.4% pme mesh/force 1.113 Step Time 14091000 28182.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58554e+03 2.41393e+04 1.78380e+04 1.85673e+02 3.36156e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61438e+04 -2.54462e+03 -2.58960e+05 6.14759e+02 -1.44636e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58490e+04 -8.87865e+04 4.49333e+05 2.98936e+02 -1.37604e+02 Constr. rmsd 2.89267e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14091999 vol min/aver 0.299! load imb.: force 9.6% pme mesh/force 1.082 Step Time 14092000 28184.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61769e+03 2.40059e+04 1.79217e+04 2.14109e+02 3.44768e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61571e+04 -2.57128e+03 -2.58021e+05 6.13741e+02 -1.43614e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52084e+04 -8.84058e+04 4.49430e+05 2.95507e+02 2.96903e+02 Constr. rmsd 2.99857e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14092999 vol min/aver 0.308! load imb.: force 12.3% pme mesh/force 1.046 Step Time 14093000 28186.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53534e+03 2.45137e+04 1.78584e+04 2.00870e+02 3.44060e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62452e+04 -2.35273e+03 -2.58750e+05 6.36743e+02 -1.43672e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60038e+04 -8.76687e+04 4.49586e+05 2.99764e+02 2.11406e+02 Constr. rmsd 3.02481e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14093999 vol min/aver 0.289! load imb.: force 13.1% pme mesh/force 1.074 Step Time 14094000 28188.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39676e+03 2.43905e+04 1.77702e+04 1.81723e+02 3.50762e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62717e+04 -2.77027e+03 -2.58359e+05 6.18272e+02 -1.43993e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59602e+04 -8.80326e+04 4.49545e+05 2.99531e+02 7.03845e+01 Constr. rmsd 3.09621e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14094999 vol min/aver 0.312! load imb.: force 13.2% pme mesh/force 1.089 Step Time 14095000 28190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42087e+03 2.44963e+04 1.79345e+04 1.74200e+02 3.37342e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60257e+04 -2.75754e+03 -2.58320e+05 6.03238e+02 -1.44049e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50038e+04 -8.90451e+04 4.49613e+05 2.94412e+02 1.44836e+01 Constr. rmsd 2.94977e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14095999 vol min/aver 0.321! load imb.: force 8.6% pme mesh/force 1.079 Step Time 14096000 28192.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56142e+03 2.39598e+04 1.78030e+04 1.78395e+02 3.40016e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61371e+04 -2.49202e+03 -2.58498e+05 6.05031e+02 -1.44345e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47104e+04 -8.96345e+04 4.49653e+05 2.92841e+02 1.70328e+01 Constr. rmsd 3.05580e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14096999 vol min/aver 0.333! load imb.: force 14.1% pme mesh/force 1.128 Step Time 14097000 28194.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27779e+03 2.39818e+04 1.78070e+04 1.65892e+02 3.46643e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61359e+04 -1.76350e+03 -2.59710e+05 5.72723e+02 -1.45066e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46948e+04 -9.03712e+04 4.49832e+05 2.92758e+02 3.33615e+02 Constr. rmsd 3.16841e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14097999 vol min/aver 0.319! load imb.: force 9.8% pme mesh/force 1.095 Step Time 14098000 28196.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45917e+03 2.42151e+04 1.81581e+04 2.22998e+02 3.48836e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61024e+04 -2.13248e+03 -2.59668e+05 6.29129e+02 -1.44526e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50296e+04 -8.94961e+04 4.49916e+05 2.94550e+02 2.44266e+02 Constr. rmsd 2.99585e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14098999 vol min/aver 0.314! load imb.: force 12.5% pme mesh/force 1.077 Step Time 14099000 28198.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46420e+03 2.42589e+04 1.79655e+04 1.69852e+02 3.39801e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60757e+04 -2.59751e+03 -2.59299e+05 6.19655e+02 -1.44944e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62829e+04 -8.86614e+04 4.49848e+05 3.01258e+02 -2.41291e+02 Constr. rmsd 3.09726e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14099999 vol min/aver 0.297! load imb.: force 10.3% pme mesh/force 1.106 Step Time 14100000 28200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52929e+03 2.42896e+04 1.77982e+04 2.02044e+02 3.44245e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62982e+04 -2.61328e+03 -2.58913e+05 6.20141e+02 -1.44347e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58683e+04 -8.84786e+04 4.49842e+05 2.99039e+02 -1.73023e+02 Constr. rmsd 3.11161e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14100999 vol min/aver 0.296! load imb.: force 11.8% pme mesh/force 1.084 Step Time 14101000 28202.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31827e+03 2.47391e+04 1.79171e+04 2.10696e+02 3.32773e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60792e+04 -2.69576e+03 -2.58158e+05 6.27165e+02 -1.43635e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54834e+04 -8.81514e+04 4.49873e+05 2.96979e+02 7.68540e+01 Constr. rmsd 3.11116e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14101999 vol min/aver 0.296! load imb.: force 10.7% pme mesh/force 1.091 Step Time 14102000 28204.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54023e+03 2.45659e+04 1.78420e+04 1.61052e+02 3.40594e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61298e+04 -1.96479e+03 -2.59390e+05 6.17653e+02 -1.44092e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52290e+04 -8.88630e+04 4.49968e+05 2.95617e+02 5.56214e+02 Constr. rmsd 3.01475e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14102999 vol min/aver 0.302! load imb.: force 14.6% pme mesh/force 1.097 Step Time 14103000 28206.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33427e+03 2.44702e+04 1.79613e+04 1.89626e+02 3.44722e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62225e+04 -2.35720e+03 -2.58844e+05 6.48386e+02 -1.43928e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56051e+04 -8.83230e+04 4.50054e+05 2.97630e+02 3.65192e+02 Constr. rmsd 3.17611e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14103999 vol min/aver 0.304! load imb.: force 14.3% pme mesh/force 1.080 Step Time 14104000 28208.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65113e+03 2.43372e+04 1.78618e+04 1.60041e+02 3.44105e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61513e+04 -2.27472e+03 -2.59704e+05 6.24746e+02 -1.44752e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47080e+04 -9.00440e+04 4.50232e+05 2.92828e+02 -2.51060e+02 Constr. rmsd 2.96113e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14104999 vol min/aver 0.317! load imb.: force 11.5% pme mesh/force 1.043 Step Time 14105000 28210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43639e+03 2.47899e+04 1.78128e+04 2.05209e+02 3.38539e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63923e+04 -2.44588e+03 -2.58922e+05 6.16069e+02 -1.43730e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47535e+04 -8.89766e+04 4.50320e+05 2.93072e+02 2.64663e+02 Constr. rmsd 3.04600e-06 DD step 14105999 vol min/aver 0.326 load imb.: force 13.1% pme mesh/force 1.073 Step Time 14106000 28212.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47713e+03 2.42156e+04 1.79341e+04 1.83031e+02 3.44470e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60283e+04 -2.77676e+03 -2.58443e+05 5.97993e+02 -1.44339e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59020e+04 -8.84365e+04 4.50260e+05 2.99220e+02 2.75472e+01 Constr. rmsd 3.06538e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14106999 vol min/aver 0.337! load imb.: force 8.7% pme mesh/force 1.101 Step Time 14107000 28214.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39302e+03 2.44804e+04 1.78579e+04 1.66045e+02 3.50142e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62267e+04 -2.09525e+03 -2.59555e+05 6.13458e+02 -1.44411e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55261e+04 -8.88853e+04 4.50334e+05 2.97208e+02 7.25886e+02 Constr. rmsd 3.02724e-06 DD step 14107999 vol min/aver 0.340 load imb.: force 14.0% pme mesh/force 1.083 Step Time 14108000 28216.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48763e+03 2.45012e+04 1.79702e+04 1.68301e+02 3.44538e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61564e+04 -2.88158e+03 -2.58829e+05 6.28960e+02 -1.44352e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55088e+04 -8.88433e+04 4.50158e+05 2.97115e+02 -2.29940e+02 Constr. rmsd 3.02802e-06 DD step 14108999 vol min/aver 0.332 load imb.: force 10.6% pme mesh/force 1.066 Step Time 14109000 28218.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45118e+03 2.41729e+04 1.76803e+04 1.78378e+02 3.49314e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63457e+04 -1.80572e+03 -2.60227e+05 5.99586e+02 -1.45111e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53408e+04 -8.97707e+04 4.50113e+05 2.96215e+02 3.07194e+00 Constr. rmsd 3.04736e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14109999 vol min/aver 0.347! load imb.: force 11.6% pme mesh/force 1.079 Step Time 14110000 28220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49109e+03 2.42560e+04 1.78358e+04 1.89927e+02 3.40898e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61599e+04 -2.15278e+03 -2.59257e+05 6.22311e+02 -1.44446e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41898e+04 -9.02561e+04 4.50154e+05 2.90055e+02 3.55900e+02 Constr. rmsd 2.91765e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14110999 vol min/aver 0.331! load imb.: force 12.1% pme mesh/force 1.078 Step Time 14111000 28222.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58600e+03 2.43444e+04 1.78022e+04 2.21419e+02 3.42403e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63329e+04 -2.59376e+03 -2.58799e+05 6.10930e+02 -1.44071e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48023e+04 -8.92689e+04 4.50260e+05 2.93333e+02 -5.02883e+02 Constr. rmsd 2.94354e-06 DD step 14111999 vol min/aver 0.338 load imb.: force 13.7% pme mesh/force 1.065 Step Time 14112000 28224.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50137e+03 2.43974e+04 1.77760e+04 1.75234e+02 3.47032e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61698e+04 -2.90613e+03 -2.59024e+05 6.11995e+02 -1.44828e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50186e+04 -8.98096e+04 4.50458e+05 2.94491e+02 1.59883e+02 Constr. rmsd 3.06767e-06 DD step 14112999 vol min/aver 0.336 load imb.: force 9.4% pme mesh/force 1.078 Step Time 14113000 28226.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45343e+03 2.43566e+04 1.79141e+04 2.04307e+02 3.45670e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60474e+04 -2.96792e+03 -2.58153e+05 6.26432e+02 -1.44062e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50906e+04 -8.89715e+04 4.50412e+05 2.94877e+02 -2.11873e+02 Constr. rmsd 3.02798e-06 DD step 14113999 vol min/aver 0.336 load imb.: force 8.1% pme mesh/force 1.084 Step Time 14114000 28228.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39701e+03 2.43931e+04 1.78682e+04 1.91657e+02 3.41676e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61208e+04 -2.83584e+03 -2.59336e+05 5.88622e+02 -1.45196e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58558e+04 -8.93403e+04 4.50533e+05 2.98972e+02 4.31424e+01 Constr. rmsd 2.93864e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14114999 vol min/aver 0.325! load imb.: force 10.3% pme mesh/force 1.082 Step Time 14115000 28230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68157e+03 2.46190e+04 1.78558e+04 1.57187e+02 3.39450e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61902e+04 -2.31639e+03 -2.58665e+05 6.40681e+02 -1.43443e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56275e+04 -8.78152e+04 4.50492e+05 2.97751e+02 1.78724e+02 Constr. rmsd 2.92105e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14115999 vol min/aver 0.346! load imb.: force 10.1% pme mesh/force 1.053 Step Time 14116000 28232.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47960e+03 2.45021e+04 1.78289e+04 1.88545e+02 3.43766e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59251e+04 -2.68242e+03 -2.58268e+05 6.13289e+02 -1.43975e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53667e+04 -8.86084e+04 4.50621e+05 2.96355e+02 -1.56038e+02 Constr. rmsd 3.02084e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14116999 vol min/aver 0.341! load imb.: force 9.8% pme mesh/force 1.099 Step Time 14117000 28234.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61605e+03 2.43298e+04 1.77265e+04 1.80387e+02 3.50531e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59754e+04 -2.87265e+03 -2.58106e+05 6.21729e+02 -1.44023e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62344e+04 -8.77890e+04 4.50608e+05 3.00999e+02 -2.22724e+02 Constr. rmsd 3.05070e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14117999 vol min/aver 0.336! load imb.: force 11.8% pme mesh/force 1.073 Step Time 14118000 28236.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30485e+03 2.43779e+04 1.78597e+04 1.98475e+02 3.46835e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60969e+04 -2.00803e+03 -2.59401e+05 6.01036e+02 -1.44502e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53480e+04 -8.91542e+04 4.50575e+05 2.96254e+02 -9.02753e+01 Constr. rmsd 2.98128e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14118999 vol min/aver 0.336! load imb.: force 10.6% pme mesh/force 1.053 Step Time 14119000 28238.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40391e+03 2.43617e+04 1.77504e+04 1.99477e+02 3.48107e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61170e+04 -2.55442e+03 -2.59103e+05 6.15298e+02 -1.44729e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54308e+04 -8.92979e+04 4.50678e+05 2.96697e+02 -7.31205e+01 Constr. rmsd 2.96769e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14119999 vol min/aver 0.333! load imb.: force 11.1% pme mesh/force 1.089 Step Time 14120000 28240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32814e+03 2.43755e+04 1.79250e+04 1.64484e+02 3.48705e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61141e+04 -2.47044e+03 -2.59007e+05 6.49987e+02 -1.44433e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53744e+04 -8.90589e+04 4.50667e+05 2.96396e+02 -1.19749e+02 Constr. rmsd 2.97152e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14120999 vol min/aver 0.356! load imb.: force 10.1% pme mesh/force 1.090 Step Time 14121000 28242.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49569e+03 2.43609e+04 1.77839e+04 1.74325e+02 3.37889e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61193e+04 -2.80481e+03 -2.59061e+05 6.17260e+02 -1.44936e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53870e+04 -8.95490e+04 4.50653e+05 2.96463e+02 -1.67514e+02 Constr. rmsd 3.17042e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14121999 vol min/aver 0.327! load imb.: force 10.8% pme mesh/force 1.100 Step Time 14122000 28244.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40475e+03 2.46714e+04 1.79660e+04 1.46542e+02 3.49393e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60331e+04 -2.56403e+03 -2.58755e+05 6.24872e+02 -1.43979e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57391e+04 -8.82398e+04 4.50693e+05 2.98348e+02 2.68895e+01 Constr. rmsd 3.03587e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14122999 vol min/aver 0.336! load imb.: force 12.4% pme mesh/force 1.100 Step Time 14123000 28246.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30871e+03 2.39874e+04 1.79123e+04 1.83125e+02 3.51105e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60777e+04 -2.44279e+03 -2.59140e+05 6.24121e+02 -1.44979e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51204e+04 -8.98584e+04 4.50854e+05 2.95036e+02 3.10133e+01 Constr. rmsd 2.93749e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14123999 vol min/aver 0.339! load imb.: force 11.2% pme mesh/force 1.109 Step Time 14124000 28248.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42649e+03 2.37272e+04 1.78726e+04 1.91010e+02 3.51348e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58514e+04 -2.31813e+03 -2.59691e+05 6.32561e+02 -1.45794e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52725e+04 -9.05217e+04 4.50883e+05 2.95850e+02 -4.94305e+01 Constr. rmsd 3.07709e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14124999 vol min/aver 0.322! load imb.: force 12.8% pme mesh/force 1.053 Step Time 14125000 28250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35145e+03 2.40659e+04 1.80509e+04 1.60703e+02 3.56672e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56548e+04 -2.44354e+03 -2.59694e+05 6.16733e+02 -1.45670e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48064e+04 -9.08639e+04 4.50930e+05 2.93355e+02 -1.85100e+02 Constr. rmsd 2.93128e-06 DD step 14125999 vol min/aver 0.323 load imb.: force 19.7% pme mesh/force 1.106 Step Time 14126000 28252.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50006e+03 2.43730e+04 1.77719e+04 1.78450e+02 3.46235e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58148e+04 -1.79833e+03 -2.60124e+05 6.53423e+02 -1.45168e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52282e+04 -8.99401e+04 4.51052e+05 2.95613e+02 -2.82527e+02 Constr. rmsd 2.92419e-06 DD step 14126999 vol min/aver 0.349 load imb.: force 11.7% pme mesh/force 1.125 Step Time 14127000 28254.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38330e+03 2.43345e+04 1.78704e+04 1.97023e+02 3.36491e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58067e+04 -2.61990e+03 -2.58955e+05 6.70959e+02 -1.44947e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44758e+04 -9.04716e+04 4.51078e+05 2.91586e+02 -1.82053e+02 Constr. rmsd 3.03483e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14127999 vol min/aver 0.342! load imb.: force 11.1% pme mesh/force 1.118 Step Time 14128000 28256.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52054e+03 2.44214e+04 1.79136e+04 1.79963e+02 3.51727e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58367e+04 -2.27272e+03 -2.59348e+05 6.19384e+02 -1.44612e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55209e+04 -8.90913e+04 4.51056e+05 2.97180e+02 -7.16195e+01 Constr. rmsd 3.11429e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14128999 vol min/aver 0.337! load imb.: force 8.0% pme mesh/force 1.107 Step Time 14129000 28258.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37054e+03 2.46084e+04 1.79706e+04 2.22822e+02 3.45071e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59772e+04 -2.58943e+03 -2.59024e+05 6.90664e+02 -1.44323e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54491e+04 -8.88738e+04 4.51007e+05 2.96795e+02 -4.09103e+02 Constr. rmsd 3.06354e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14129999 vol min/aver 0.327! load imb.: force 14.1% pme mesh/force 1.105 Step Time 14130000 28260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62256e+03 2.41246e+04 1.77645e+04 2.24407e+02 3.38414e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58177e+04 -2.44539e+03 -2.58742e+05 6.66833e+02 -1.44582e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52767e+04 -8.93055e+04 4.50851e+05 2.95872e+02 -1.61582e+02 Constr. rmsd 2.99657e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14130999 vol min/aver 0.348! load imb.: force 10.7% pme mesh/force 1.114 Step Time 14131000 28262.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.74082e+03 2.46043e+04 1.78517e+04 1.81541e+02 3.37670e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56210e+04 -2.25680e+03 -2.58488e+05 6.60426e+02 -1.43708e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50260e+04 -8.86820e+04 4.50870e+05 2.94531e+02 3.39160e+01 Constr. rmsd 2.92773e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14131999 vol min/aver 0.347! load imb.: force 13.1% pme mesh/force 1.087 Step Time 14132000 28264.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52294e+03 2.43442e+04 1.78360e+04 1.44558e+02 3.42107e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61047e+04 -2.63239e+03 -2.58822e+05 6.77700e+02 -1.44404e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52871e+04 -8.91164e+04 4.50995e+05 2.95928e+02 -2.84425e+02 Constr. rmsd 3.03158e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14132999 vol min/aver 0.336! load imb.: force 9.8% pme mesh/force 1.131 Step Time 14133000 28266.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41388e+03 2.41788e+04 1.78349e+04 1.83413e+02 3.45007e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61265e+04 -2.14529e+03 -2.59293e+05 6.36042e+02 -1.44615e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42112e+04 -9.04035e+04 4.51142e+05 2.90170e+02 -2.43314e+01 Constr. rmsd 2.93401e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 14133999 vol min/aver 0.341! load imb.: force 9.7% pme mesh/force 1.054 Step Time 14134000 28268.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40845e+03 2.39319e+04 1.76793e+04 1.85684e+02 3.33782e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59706e+04 -2.16936e+03 -2.59153e+05 6.25304e+02 -1.45184e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56957e+04 -8.94880e+04 4.51112e+05 2.98115e+02 -1.12562e+02 Constr. rmsd 3.00691e-06 DD step 14134999 vol min/aver 0.335 load imb.: force 12.7% pme mesh/force 1.153 Step Time 14135000 28270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51457e+03 2.44454e+04 1.79775e+04 1.67225e+02 3.43554e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57878e+04 -2.42727e+03 -2.58340e+05 6.79653e+02 -1.43760e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58538e+04 -8.79058e+04 4.51291e+05 2.98962e+02 2.35298e+02 Constr. rmsd 3.04193e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 14135999 vol min/aver 0.322! load imb.: force 12.5% pme mesh/force 1.073 Step Time 14136000 28272.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50412e+03 2.48878e+04 1.78786e+04 1.60178e+02 3.45881e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58445e+04 -2.94178e+03 -2.57896e+05 6.17596e+02 -1.43487e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53882e+04 -8.80983e+04 4.51375e+05 2.96470e+02 -2.04574e+01 Constr. rmsd 2.91747e-06 DD step 14136999 vol min/aver 0.321 load imb.: force 10.7% pme mesh/force 1.084 Step Time 14137000 28274.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56312e+03 2.43176e+04 1.79671e+04 1.96329e+02 3.46083e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56518e+04 -3.02308e+03 -2.57637e+05 6.09959e+02 -1.43893e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58364e+04 -8.80569e+04 4.51436e+05 2.98868e+02 -3.45712e+02 Constr. rmsd 3.00468e-06 DD step 14137999 vol min/aver 0.314 load imb.: force 8.8% pme mesh/force 1.120 Step Time 14138000 28276.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38021e+03 2.40974e+04 1.78719e+04 2.01627e+02 3.40563e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60703e+04 -2.41476e+03 -2.58401e+05 6.08091e+02 -1.44180e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47893e+04 -8.93910e+04 4.51466e+05 2.93264e+02 1.52139e+01 Constr. rmsd 2.94793e-06 DD step 14138999 vol min/aver 0.336 load imb.: force 9.1% pme mesh/force 1.088 Step Time 14139000 28278.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32229e+03 2.39955e+04 1.79349e+04 1.73547e+02 3.49951e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61164e+04 -1.81664e+03 -2.60032e+05 6.48796e+02 -1.45158e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52306e+04 -8.99274e+04 4.51573e+05 2.95626e+02 1.53547e+02 Constr. rmsd 2.94451e-06 DD step 14139999 vol min/aver 0.307 load imb.: force 9.4% pme mesh/force 1.179 Step Time 14140000 28280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37720e+03 2.41429e+04 1.80580e+04 2.18096e+02 3.41272e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58574e+04 -2.24760e+03 -2.59616e+05 5.93880e+02 -1.45203e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50728e+04 -9.01306e+04 4.51539e+05 2.94781e+02 3.29706e+02 Constr. rmsd 3.07239e-06 DD step 14140999 vol min/aver 0.307 load imb.: force 9.8% pme mesh/force 1.112 Step Time 14141000 28282.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42084e+03 2.39277e+04 1.77688e+04 1.95478e+02 3.42055e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58514e+04 -2.69187e+03 -2.58731e+05 6.42396e+02 -1.45196e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50348e+04 -9.01607e+04 4.51376e+05 2.94578e+02 -1.62555e+02 Constr. rmsd 2.94506e-06 Writing checkpoint, step 14141700 at Thu Mar 9 15:35:43 2023 DD step 14141999 vol min/aver 0.316 load imb.: force 9.4% pme mesh/force 1.122 Step Time 14142000 28284.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52782e+03 2.41046e+04 1.79612e+04 1.93788e+02 3.39675e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59741e+04 -2.05881e+03 -2.59068e+05 6.72003e+02 -1.44296e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51912e+04 -8.91048e+04 4.51493e+05 2.95415e+02 -5.72243e+01 Constr. rmsd 3.01554e-06 DD step 14142999 vol min/aver 0.291 load imb.: force 10.9% pme mesh/force 1.073 Step Time 14143000 28286.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49969e+03 2.41808e+04 1.80224e+04 1.84304e+02 3.55741e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59279e+04 -2.64116e+03 -2.58217e+05 6.14513e+02 -1.43871e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55687e+04 -8.83023e+04 4.51598e+05 2.97436e+02 -2.76050e+02 Constr. rmsd 2.98889e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14143999 vol min/aver 0.275! load imb.: force 10.0% pme mesh/force 1.069 Step Time 14144000 28288.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39613e+03 2.40216e+04 1.79970e+04 1.73942e+02 3.49025e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61501e+04 -1.99320e+03 -2.59425e+05 6.09424e+02 -1.44580e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51371e+04 -8.94424e+04 4.51571e+05 2.95125e+02 2.91966e+02 Constr. rmsd 3.09146e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14144999 vol min/aver 0.261! load imb.: force 8.9% pme mesh/force 1.079 Step Time 14145000 28290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53665e+03 2.43137e+04 1.78614e+04 1.82819e+02 3.52426e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61040e+04 -2.75344e+03 -2.58697e+05 6.76667e+02 -1.44251e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58301e+04 -8.84212e+04 4.51721e+05 2.98835e+02 4.41488e+02 Constr. rmsd 3.09722e-06 DD step 14145999 vol min/aver 0.269 load imb.: force 10.5% pme mesh/force 1.071 Step Time 14146000 28292.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54492e+03 2.44347e+04 1.79557e+04 1.95356e+02 3.43560e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59860e+04 -2.45305e+03 -2.59014e+05 6.24095e+02 -1.44291e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56448e+04 -8.86463e+04 4.51658e+05 2.97843e+02 2.62714e+02 Constr. rmsd 3.08558e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 14146999 vol min/aver 0.268! load imb.: force 11.2% pme mesh/force 1.070 Step Time 14147000 28294.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45539e+03 2.43608e+04 1.81775e+04 2.01296e+02 3.41725e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59871e+04 -1.65210e+03 -2.59643e+05 5.99899e+02 -1.44096e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50870e+04 -8.90090e+04 4.51748e+05 2.94857e+02 4.96898e+02 Constr. rmsd 3.04962e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14147999 vol min/aver 0.273! load imb.: force 9.6% pme mesh/force 1.109 Step Time 14148000 28296.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46242e+03 2.42901e+04 1.80194e+04 1.72861e+02 3.44795e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63014e+04 -2.40708e+03 -2.58519e+05 6.49412e+02 -1.43582e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54985e+04 -8.80838e+04 4.51761e+05 2.97060e+02 -5.49418e+01 Constr. rmsd 3.09466e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 14148999 vol min/aver 0.286! load imb.: force 11.5% pme mesh/force 1.133 Step Time 14149000 28298.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40287e+03 2.46732e+04 1.79204e+04 1.92943e+02 3.40144e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59354e+04 -2.18694e+03 -2.59002e+05 6.23878e+02 -1.44039e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47003e+04 -8.93383e+04 4.51839e+05 2.92788e+02 -1.59158e+02 Constr. rmsd 3.10376e-06 DD step 14149999 vol min/aver 0.314 load imb.: force 7.6% pme mesh/force 1.129 Step Time 14150000 28300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64011e+03 2.43557e+04 1.77863e+04 1.79776e+02 3.42992e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61211e+04 -2.08247e+03 -2.59374e+05 6.59080e+02 -1.44285e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45116e+04 -8.97730e+04 4.51812e+05 2.91777e+02 -3.79377e+02 Constr. rmsd 2.89343e-06 DD step 14150999 vol min/aver 0.329 load imb.: force 11.2% pme mesh/force 1.093 Step Time 14151000 28302.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30339e+03 2.43809e+04 1.79735e+04 1.55646e+02 3.34964e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61238e+04 -1.52654e+03 -2.60744e+05 5.81452e+02 -1.45402e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48161e+04 -9.05862e+04 4.51777e+05 2.93408e+02 -2.57907e+01 Constr. rmsd 2.90891e-06 DD step 14151999 vol min/aver 0.325 load imb.: force 10.3% pme mesh/force 1.125 Step Time 14152000 28304.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54957e+03 2.40695e+04 1.78506e+04 1.64212e+02 3.40843e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61516e+04 -2.14628e+03 -2.60095e+05 5.87978e+02 -1.45459e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49116e+04 -9.05474e+04 4.51850e+05 2.93918e+02 -6.04394e+01 Constr. rmsd 3.03804e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14152999 vol min/aver 0.317! load imb.: force 10.6% pme mesh/force 1.137 Step Time 14153000 28306.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41374e+03 2.41531e+04 1.80879e+04 2.20436e+02 3.40854e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61711e+04 -2.12717e+03 -2.59935e+05 6.08333e+02 -1.44999e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49414e+04 -9.00578e+04 4.51933e+05 2.94078e+02 -1.13492e+02 Constr. rmsd 2.81642e-06 DD step 14153999 vol min/aver 0.317 load imb.: force 10.8% pme mesh/force 1.124 Step Time 14154000 28308.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56612e+03 2.42004e+04 1.78678e+04 1.95860e+02 3.44910e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65261e+04 -1.65156e+03 -2.59772e+05 6.49867e+02 -1.43968e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52498e+04 -8.87180e+04 4.51904e+05 2.95728e+02 3.02226e+01 Constr. rmsd 3.03831e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14154999 vol min/aver 0.300! load imb.: force 9.5% pme mesh/force 1.099 Step Time 14155000 28310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39614e+03 2.39344e+04 1.79571e+04 1.91909e+02 3.40721e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63529e+04 -2.12422e+03 -2.59502e+05 6.11543e+02 -1.44775e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51963e+04 -8.95785e+04 4.51835e+05 2.95442e+02 2.63313e+02 Constr. rmsd 3.11701e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14155999 vol min/aver 0.300! load imb.: force 8.4% pme mesh/force 1.121 Step Time 14156000 28312.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66996e+03 2.41952e+04 1.79654e+04 2.27417e+02 3.47501e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64337e+04 -1.86994e+03 -2.59564e+05 6.63428e+02 -1.43804e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48612e+04 -8.89426e+04 4.52011e+05 2.93649e+02 1.18412e+02 Constr. rmsd 3.00853e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14156999 vol min/aver 0.293! load imb.: force 16.1% pme mesh/force 1.094 Step Time 14157000 28314.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55697e+03 2.43309e+04 1.81191e+04 1.60850e+02 3.34902e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62066e+04 -2.56212e+03 -2.58674e+05 5.88349e+02 -1.43924e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47008e+04 -8.92236e+04 4.52198e+05 2.92790e+02 3.93152e+01 Constr. rmsd 2.86627e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 14157999 vol min/aver 0.294! load imb.: force 9.7% pme mesh/force 1.116 Step Time 14158000 28316.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43310e+03 2.44272e+04 1.77601e+04 1.72052e+02 3.53058e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62018e+04 -2.28599e+03 -2.58873e+05 6.83250e+02 -1.43951e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48827e+04 -8.90682e+04 4.52132e+05 2.93764e+02 -1.05909e+02 Constr. rmsd 2.99549e-06 DD step 14158999 vol min/aver 0.298 load imb.: force 9.9% pme mesh/force 1.139 Step Time 14159000 28318.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44484e+03 2.43332e+04 1.79262e+04 2.01800e+02 3.40848e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62275e+04 -1.81582e+03 -2.59304e+05 5.68903e+02 -1.44009e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47134e+04 -8.92952e+04 4.52087e+05 2.92857e+02 1.21063e+02 Constr. rmsd 2.92889e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 14159999 vol min/aver 0.288! load imb.: force 9.8% pme mesh/force 1.113 Step Time 14160000 28320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38945e+03 2.39400e+04 1.79618e+04 1.97196e+02 3.39894e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65142e+04 -2.11843e+03 -2.59881e+05 6.42570e+02 -1.44955e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51282e+04 -8.98272e+04 4.52109e+05 2.95078e+02 1.74051e+01 Constr. rmsd 2.95636e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14160999 vol min/aver 0.288! load imb.: force 9.3% pme mesh/force 1.084 Step Time 14161000 28322.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41659e+03 2.40001e+04 1.79574e+04 2.07189e+02 3.37189e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62333e+04 -2.25219e+03 -2.59258e+05 6.28097e+02 -1.44696e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49960e+04 -8.97000e+04 4.52134e+05 2.94370e+02 -2.06626e+02 Constr. rmsd 2.92590e-06 DD step 14161999 vol min/aver 0.286 load imb.: force 11.8% pme mesh/force 1.108 Step Time 14162000 28324.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41808e+03 2.45869e+04 1.81016e+04 1.65198e+02 3.45007e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61439e+04 -1.82625e+03 -2.59514e+05 6.06020e+02 -1.43868e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48890e+04 -8.89791e+04 4.52256e+05 2.93797e+02 3.50748e+02 Constr. rmsd 2.94758e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14162999 vol min/aver 0.288! load imb.: force 10.0% pme mesh/force 1.118 Step Time 14163000 28326.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49202e+03 2.45390e+04 1.81159e+04 1.95645e+02 3.39738e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62918e+04 -1.93710e+03 -2.59699e+05 6.13810e+02 -1.43991e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48765e+04 -8.91146e+04 4.52372e+05 2.93730e+02 4.24714e+02 Constr. rmsd 2.91014e-06 DD step 14163999 vol min/aver 0.299 load imb.: force 11.0% pme mesh/force 1.110 Step Time 14164000 28328.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48211e+03 2.43916e+04 1.80220e+04 1.90542e+02 3.33168e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62539e+04 -2.20825e+03 -2.59371e+05 5.91048e+02 -1.44317e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49358e+04 -8.93808e+04 4.52554e+05 2.94048e+02 -5.78469e+01 Constr. rmsd 2.92828e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14164999 vol min/aver 0.283! load imb.: force 12.3% pme mesh/force 1.093 Step Time 14165000 28330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48556e+03 2.41436e+04 1.79775e+04 1.91964e+02 3.54499e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62370e+04 -2.29317e+03 -2.59582e+05 6.38346e+02 -1.44656e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53334e+04 -8.93228e+04 4.52493e+05 2.96176e+02 -1.64778e+02 Constr. rmsd 3.02181e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14165999 vol min/aver 0.283! load imb.: force 14.4% pme mesh/force 1.073 Step Time 14166000 28332.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49551e+03 2.43199e+04 1.79879e+04 1.84088e+02 3.42103e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62052e+04 -1.95020e+03 -2.59554e+05 6.27063e+02 -1.44263e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53185e+04 -8.89448e+04 4.52548e+05 2.96096e+02 4.78542e+02 Constr. rmsd 3.13620e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14166999 vol min/aver 0.303! load imb.: force 12.6% pme mesh/force 1.115 Step Time 14167000 28334.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50598e+03 2.40612e+04 1.78586e+04 2.15523e+02 3.48796e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62928e+04 -1.78825e+03 -2.60280e+05 6.08057e+02 -1.45038e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46774e+04 -9.03608e+04 4.52656e+05 2.92665e+02 2.56739e+02 Constr. rmsd 3.01733e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14167999 vol min/aver 0.287! load imb.: force 9.9% pme mesh/force 1.086 Step Time 14168000 28336.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56333e+03 2.39793e+04 1.77263e+04 1.78472e+02 3.39729e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60556e+04 -1.90460e+03 -2.59742e+05 6.51299e+02 -1.45095e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51676e+04 -8.99272e+04 4.52669e+05 2.95289e+02 -3.25328e+02 Constr. rmsd 3.01746e-06 DD step 14168999 vol min/aver 0.276 load imb.: force 11.2% pme mesh/force 1.096 Step Time 14169000 28338.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57591e+03 2.45071e+04 1.78624e+04 1.72748e+02 3.34879e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62611e+04 -2.69860e+03 -2.58327e+05 6.46463e+02 -1.43651e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53181e+04 -8.83330e+04 4.52437e+05 2.96094e+02 -1.21641e+02 Constr. rmsd 2.95780e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14169999 vol min/aver 0.297! load imb.: force 10.3% pme mesh/force 1.102 Step Time 14170000 28340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70517e+03 2.45182e+04 1.77417e+04 1.63678e+02 3.38363e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61590e+04 -2.23590e+03 -2.58876e+05 5.86510e+02 -1.43854e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64056e+04 -8.74484e+04 4.52572e+05 3.01915e+02 5.70247e+01 Constr. rmsd 3.20570e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14170999 vol min/aver 0.287! load imb.: force 15.8% pme mesh/force 1.100 Step Time 14171000 28342.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62667e+03 2.41702e+04 1.78704e+04 1.57869e+02 3.49093e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63285e+04 -2.47642e+03 -2.58236e+05 6.28629e+02 -1.43439e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57992e+04 -8.76401e+04 4.52500e+05 2.98669e+02 -3.53373e+02 Constr. rmsd 3.00299e-06 DD step 14171999 vol min/aver 0.285 load imb.: force 12.4% pme mesh/force 1.107 Step Time 14172000 28344.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38517e+03 2.44136e+04 1.77406e+04 1.82170e+02 3.44932e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63665e+04 -2.47583e+03 -2.58902e+05 6.24679e+02 -1.44216e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54624e+04 -8.87532e+04 4.52649e+05 2.96867e+02 3.59013e+02 Constr. rmsd 3.00701e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14172999 vol min/aver 0.299! load imb.: force 12.2% pme mesh/force 1.078 Step Time 14173000 28346.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.73968e+03 2.40828e+04 1.77828e+04 1.74798e+02 3.34657e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62189e+04 -1.43573e+03 -2.59592e+05 6.04477e+02 -1.44077e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46766e+04 -8.94007e+04 4.52674e+05 2.92661e+02 -1.17322e+01 Constr. rmsd 2.95268e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14173999 vol min/aver 0.286! load imb.: force 11.2% pme mesh/force 1.077 Step Time 14174000 28348.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35050e+03 2.39749e+04 1.79342e+04 2.31877e+02 3.54192e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63630e+04 -2.36093e+03 -2.59623e+05 6.27651e+02 -1.44960e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47819e+04 -9.01783e+04 4.52622e+05 2.93224e+02 4.19251e+02 Constr. rmsd 3.07008e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14174999 vol min/aver 0.305! load imb.: force 10.7% pme mesh/force 1.088 Step Time 14175000 28350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63997e+03 2.42612e+04 1.76669e+04 1.79646e+02 3.38863e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64268e+04 -2.34722e+03 -2.59569e+05 6.39699e+02 -1.44713e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58570e+04 -8.88563e+04 4.52613e+05 2.98979e+02 -5.36251e+01 Constr. rmsd 2.97892e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14175999 vol min/aver 0.321! load imb.: force 10.0% pme mesh/force 1.100 Step Time 14176000 28352.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34141e+03 2.45263e+04 1.79024e+04 1.71896e+02 3.51974e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63183e+04 -2.04416e+03 -2.59569e+05 5.88477e+02 -1.44244e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56417e+04 -8.86026e+04 4.52577e+05 2.97826e+02 -3.63816e+02 Constr. rmsd 3.11104e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14176999 vol min/aver 0.298! load imb.: force 11.4% pme mesh/force 1.080 Step Time 14177000 28354.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66905e+03 2.43119e+04 1.78983e+04 1.86007e+02 3.42485e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61613e+04 -2.22203e+03 -2.58991e+05 6.28430e+02 -1.43934e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49122e+04 -8.90213e+04 4.52702e+05 2.93922e+02 -4.66317e+01 Constr. rmsd 3.00908e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14177999 vol min/aver 0.303! load imb.: force 24.4% pme mesh/force 0.920 Step Time 14178000 28356.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56690e+03 2.46895e+04 1.76967e+04 2.28338e+02 3.38826e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62009e+04 -2.16766e+03 -2.59030e+05 5.95163e+02 -1.43832e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47149e+04 -8.91173e+04 4.52607e+05 2.92866e+02 2.25267e+02 Constr. rmsd 2.95841e-06 DD step 14178999 vol min/aver 0.309 load imb.: force 11.3% pme mesh/force 1.062 Step Time 14179000 28358.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55752e+03 2.46642e+04 1.78716e+04 1.91720e+02 3.37453e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62635e+04 -2.30275e+03 -2.59713e+05 6.68115e+02 -1.44425e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58336e+04 -8.85914e+04 4.52914e+05 2.98853e+02 -2.32687e+02 Constr. rmsd 2.98778e-06 DD step 14179999 vol min/aver 0.311 load imb.: force 11.6% pme mesh/force 1.077 Step Time 14180000 28360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58426e+03 2.43208e+04 1.78964e+04 1.94923e+02 3.40100e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61804e+04 -1.83863e+03 -2.59226e+05 6.22480e+02 -1.43864e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55157e+04 -8.83482e+04 4.52763e+05 2.97152e+02 9.59507e+01 Constr. rmsd 3.01491e-06 DD step 14180999 vol min/aver 0.300 load imb.: force 9.7% pme mesh/force 1.057 Step Time 14181000 28362.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62510e+03 2.48030e+04 1.79715e+04 1.90465e+02 3.42739e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63184e+04 -2.41930e+03 -2.58207e+05 6.81390e+02 -1.42609e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51506e+04 -8.74584e+04 4.52896e+05 2.95198e+02 8.74922e+00 Constr. rmsd 2.99035e-06 DD step 14181999 vol min/aver 0.317 load imb.: force 10.6% pme mesh/force 1.039 Step Time 14182000 28364.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43258e+03 2.44716e+04 1.78802e+04 1.71542e+02 3.45501e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63510e+04 -2.21800e+03 -2.58572e+05 6.32475e+02 -1.43395e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60054e+04 -8.73898e+04 4.52799e+05 2.99773e+02 -2.38726e+02 Constr. rmsd 3.02444e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14182999 vol min/aver 0.313! load imb.: force 9.3% pme mesh/force 1.071 Step Time 14183000 28366.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40527e+03 2.42807e+04 1.78507e+04 2.02165e+02 3.39395e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62880e+04 -2.65626e+03 -2.58604e+05 6.95877e+02 -1.44143e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56213e+04 -8.85220e+04 4.52895e+05 2.97717e+02 -4.20484e+02 Constr. rmsd 3.01718e-06 DD step 14183999 vol min/aver 0.304 load imb.: force 11.1% pme mesh/force 1.078 Step Time 14184000 28368.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63394e+03 2.38806e+04 1.79961e+04 1.78088e+02 3.48638e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61785e+04 -2.07063e+03 -2.58945e+05 6.64699e+02 -1.43997e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56667e+04 -8.83307e+04 4.53001e+05 2.97960e+02 -1.21948e+02 Constr. rmsd 3.06770e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14184999 vol min/aver 0.300! load imb.: force 11.0% pme mesh/force 1.057 Step Time 14185000 28370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40387e+03 2.42134e+04 1.80203e+04 1.70354e+02 3.50044e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61293e+04 -1.96124e+03 -2.59086e+05 6.44191e+02 -1.43965e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57936e+04 -8.81718e+04 4.53090e+05 2.98639e+02 2.03472e+02 Constr. rmsd 2.98301e-06 DD step 14185999 vol min/aver 0.297 load imb.: force 10.6% pme mesh/force 1.104 Step Time 14186000 28372.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48933e+03 2.41326e+04 1.79079e+04 1.79621e+02 3.46475e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64063e+04 -2.67128e+03 -2.58456e+05 6.44211e+02 -1.43903e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57060e+04 -8.81970e+04 4.52985e+05 2.98171e+02 5.79879e+01 Constr. rmsd 2.94255e-06 DD step 14186999 vol min/aver 0.293 load imb.: force 9.7% pme mesh/force 1.089 Step Time 14187000 28374.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55729e+03 2.44739e+04 1.80305e+04 1.53429e+02 3.45607e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62241e+04 -2.06917e+03 -2.59107e+05 6.08684e+02 -1.43672e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58715e+04 -8.78003e+04 4.53087e+05 2.99056e+02 -1.41456e+02 Constr. rmsd 2.94851e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14187999 vol min/aver 0.279! load imb.: force 10.6% pme mesh/force 1.074 Step Time 14188000 28376.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67072e+03 2.44613e+04 1.81442e+04 1.57318e+02 3.49434e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64589e+04 -2.59461e+03 -2.58138e+05 6.69077e+02 -1.42677e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58449e+04 -8.68321e+04 4.53107e+05 2.98914e+02 -3.96140e+02 Constr. rmsd 3.04020e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14188999 vol min/aver 0.291! load imb.: force 12.9% pme mesh/force 1.073 Step Time 14189000 28378.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48278e+03 2.45775e+04 1.80960e+04 1.82433e+02 3.49415e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63673e+04 -1.95426e+03 -2.59330e+05 6.20459e+02 -1.43463e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54634e+04 -8.79998e+04 4.53232e+05 2.96872e+02 3.64378e+02 Constr. rmsd 3.02727e-06 DD step 14189999 vol min/aver 0.285 load imb.: force 9.8% pme mesh/force 1.074 Step Time 14190000 28380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55318e+03 2.40712e+04 1.79559e+04 1.62829e+02 3.40817e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63960e+04 -2.85057e+03 -2.58276e+05 5.83298e+02 -1.43996e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60162e+04 -8.79794e+04 4.53099e+05 2.99831e+02 -1.32439e+01 Constr. rmsd 3.11327e-06 DD step 14190999 vol min/aver 0.285 load imb.: force 16.9% pme mesh/force 1.141 Step Time 14191000 28382.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54429e+03 2.43474e+04 1.80253e+04 2.48648e+02 3.39658e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60995e+04 -2.65913e+03 -2.58758e+05 5.97926e+02 -1.44157e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49216e+04 -8.92354e+04 4.53244e+05 2.93972e+02 4.35720e+01 Constr. rmsd 3.00745e-06 DD step 14191999 vol min/aver 0.293 load imb.: force 11.6% pme mesh/force 1.088 Step Time 14192000 28384.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45590e+03 2.39117e+04 1.79189e+04 1.84138e+02 3.52191e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60930e+04 -2.61475e+03 -2.58298e+05 6.67162e+02 -1.44160e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48212e+04 -8.93392e+04 4.53301e+05 2.93435e+02 2.11708e+02 Constr. rmsd 2.97163e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14192999 vol min/aver 0.294! load imb.: force 9.4% pme mesh/force 1.093 Step Time 14193000 28386.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44586e+03 2.39205e+04 1.78555e+04 1.38236e+02 3.50938e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60666e+04 -2.42941e+03 -2.58573e+05 6.50071e+02 -1.44416e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61862e+04 -8.82296e+04 4.53416e+05 3.00741e+02 2.86981e+02 Constr. rmsd 3.03036e-06 DD step 14193999 vol min/aver 0.298 load imb.: force 11.1% pme mesh/force 1.095 Step Time 14194000 28388.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40373e+03 2.46106e+04 1.80111e+04 1.95906e+02 3.56523e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59396e+04 -2.89841e+03 -2.57754e+05 6.54128e+02 -1.43272e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58139e+04 -8.74577e+04 4.53502e+05 2.98748e+02 -6.98032e+00 Constr. rmsd 3.12506e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14194999 vol min/aver 0.298! load imb.: force 11.7% pme mesh/force 1.072 Step Time 14195000 28390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36044e+03 2.45450e+04 1.80811e+04 1.64618e+02 3.50135e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60864e+04 -3.03050e+03 -2.58622e+05 6.54065e+02 -1.44260e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49506e+04 -8.93092e+04 4.53758e+05 2.94127e+02 3.40145e+02 Constr. rmsd 3.03654e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14195999 vol min/aver 0.276! load imb.: force 11.7% pme mesh/force 1.070 Step Time 14196000 28392.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67792e+03 2.47129e+04 1.79199e+04 1.75688e+02 3.32793e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58593e+04 -2.31891e+03 -2.58920e+05 6.81726e+02 -1.43883e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46157e+04 -8.92678e+04 4.53733e+05 2.92335e+02 -3.84389e+02 Constr. rmsd 2.92102e-06 DD step 14196999 vol min/aver 0.279 load imb.: force 11.1% pme mesh/force 1.038 Step Time 14197000 28394.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50674e+03 2.44639e+04 1.81047e+04 1.76720e+02 3.42799e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59308e+04 -2.51562e+03 -2.58281e+05 6.45505e+02 -1.43541e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55558e+04 -8.79848e+04 4.53563e+05 2.97366e+02 2.26559e+02 Constr. rmsd 2.93776e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14197999 vol min/aver 0.299! load imb.: force 10.8% pme mesh/force 1.071 Step Time 14198000 28396.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46298e+03 2.45604e+04 1.78802e+04 1.90561e+02 3.40692e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59998e+04 -2.26445e+03 -2.59152e+05 6.32222e+02 -1.44283e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51041e+04 -8.91788e+04 4.53670e+05 2.94949e+02 -2.81245e+01 Constr. rmsd 2.99310e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14198999 vol min/aver 0.304! load imb.: force 12.7% pme mesh/force 1.086 Step Time 14199000 28398.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36007e+03 2.44675e+04 1.78434e+04 2.35357e+02 3.46767e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61501e+04 -2.85538e+03 -2.58375e+05 6.25685e+02 -1.44080e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44570e+04 -8.96231e+04 4.53657e+05 2.91485e+02 -1.47031e+01 Constr. rmsd 3.03848e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14199999 vol min/aver 0.292! load imb.: force 10.5% pme mesh/force 1.073 Step Time 14200000 28400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50456e+03 2.39211e+04 1.77847e+04 1.78116e+02 3.42172e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61551e+04 -2.46912e+03 -2.58862e+05 6.31278e+02 -1.44734e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42776e+04 -9.04565e+04 4.53733e+05 2.90525e+02 -1.36858e+02 Constr. rmsd 3.00508e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14200999 vol min/aver 0.290! load imb.: force 11.1% pme mesh/force 1.060 Step Time 14201000 28402.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34789e+03 2.41410e+04 1.80554e+04 1.59955e+02 3.45545e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60215e+04 -3.02500e+03 -2.59157e+05 5.92657e+02 -1.45408e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44088e+04 -9.09991e+04 4.53843e+05 2.91227e+02 -3.91615e+02 Constr. rmsd 2.99566e-06 DD step 14201999 vol min/aver 0.285 load imb.: force 9.5% pme mesh/force 1.080 Step Time 14202000 28404.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48544e+03 2.38228e+04 1.79079e+04 1.99024e+02 3.34372e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61059e+04 -1.82653e+03 -2.60735e+05 6.26650e+02 -1.46070e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42599e+04 -9.18102e+04 4.53996e+05 2.90430e+02 -1.08256e+02 Constr. rmsd 2.90661e-06 DD step 14202999 vol min/aver 0.289 load imb.: force 9.8% pme mesh/force 1.091 Step Time 14203000 28406.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49640e+03 2.42753e+04 1.80408e+04 1.77564e+02 3.50511e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60499e+04 -2.42830e+03 -2.59241e+05 6.10482e+02 -1.44514e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47480e+04 -8.97657e+04 4.54008e+05 2.93043e+02 2.76172e+02 Constr. rmsd 2.99910e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14203999 vol min/aver 0.307! load imb.: force 15.2% pme mesh/force 1.048 Step Time 14204000 28408.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40139e+03 2.38776e+04 1.78657e+04 2.01260e+02 3.37776e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59031e+04 -2.07276e+03 -2.59774e+05 6.08730e+02 -1.45611e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53419e+04 -9.02692e+04 4.53882e+05 2.96222e+02 1.14109e+02 Constr. rmsd 2.99340e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14204999 vol min/aver 0.306! load imb.: force 10.5% pme mesh/force 1.086 Step Time 14205000 28410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50100e+03 2.39813e+04 1.78917e+04 1.65665e+02 3.40752e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60911e+04 -2.20912e+03 -2.59068e+05 7.09872e+02 -1.44529e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49568e+04 -8.95725e+04 4.53962e+05 2.94160e+02 1.91722e+02 Constr. rmsd 3.16217e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14205999 vol min/aver 0.296! load imb.: force 12.3% pme mesh/force 1.106 Step Time 14206000 28412.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41352e+03 2.45882e+04 1.79438e+04 1.58318e+02 3.35819e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58083e+04 -2.70529e+03 -2.58079e+05 6.27066e+02 -1.43887e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54151e+04 -8.84718e+04 4.53957e+05 2.96614e+02 -8.80445e+01 Constr. rmsd 2.93118e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14206999 vol min/aver 0.270! load imb.: force 10.1% pme mesh/force 1.083 Step Time 14207000 28414.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56097e+03 2.48976e+04 1.78912e+04 2.14658e+02 3.47503e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55988e+04 -2.69979e+03 -2.58227e+05 6.32038e+02 -1.43656e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58571e+04 -8.77992e+04 4.54031e+05 2.98979e+02 -4.55226e+02 Constr. rmsd 3.04186e-06 DD step 14207999 vol min/aver 0.262 load imb.: force 13.8% pme mesh/force 1.061 Step Time 14208000 28416.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70843e+03 2.47332e+04 1.79921e+04 1.99734e+02 3.34790e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55966e+04 -2.27111e+03 -2.58336e+05 5.94199e+02 -1.43435e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58332e+04 -8.76016e+04 4.54247e+05 2.98851e+02 1.39902e+02 Constr. rmsd 2.93663e-06 DD step 14208999 vol min/aver 0.296 load imb.: force 11.5% pme mesh/force 1.116 Step Time 14209000 28418.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48714e+03 2.47789e+04 1.81307e+04 1.81856e+02 3.44341e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57714e+04 -2.71564e+03 -2.58341e+05 6.54958e+02 -1.43609e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54112e+04 -8.81976e+04 4.54412e+05 2.96592e+02 2.48816e+02 Constr. rmsd 2.98700e-06 DD step 14209999 vol min/aver 0.269 load imb.: force 12.7% pme mesh/force 1.082 Step Time 14210000 28420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64899e+03 2.45109e+04 1.82163e+04 2.17640e+02 3.47386e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59810e+04 -2.24290e+03 -2.58786e+05 6.49063e+02 -1.43331e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56450e+04 -8.76859e+04 4.54179e+05 2.97844e+02 -5.77048e+01 Constr. rmsd 2.98003e-06 DD step 14210999 vol min/aver 0.285 load imb.: force 15.7% pme mesh/force 1.060 Step Time 14211000 28422.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63063e+03 2.45628e+04 1.80536e+04 2.61224e+02 3.58017e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59895e+04 -2.04305e+03 -2.59050e+05 6.33431e+02 -1.43382e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50929e+04 -8.82890e+04 4.54254e+05 2.94889e+02 7.60471e+01 Constr. rmsd 3.21725e-06 DD step 14211999 vol min/aver 0.261 load imb.: force 11.3% pme mesh/force 1.061 Step Time 14212000 28424.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45370e+03 2.43697e+04 1.81640e+04 1.75447e+02 3.54274e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60619e+04 -2.19164e+03 -2.59024e+05 6.37047e+02 -1.43811e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57514e+04 -8.80596e+04 4.54160e+05 2.98414e+02 4.16724e+02 Constr. rmsd 3.00507e-06 DD step 14212999 vol min/aver 0.252 load imb.: force 10.9% pme mesh/force 1.111 Step Time 14213000 28426.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60075e+03 2.42559e+04 1.82430e+04 1.84547e+02 3.50454e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58698e+04 -1.88857e+03 -2.59350e+05 6.04591e+02 -1.43975e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57915e+04 -8.81838e+04 4.54121e+05 2.98628e+02 1.77309e+02 Constr. rmsd 3.13383e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14213999 vol min/aver 0.270! load imb.: force 10.7% pme mesh/force 1.096 Step Time 14214000 28428.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46593e+03 2.45046e+04 1.80397e+04 1.66154e+02 3.29743e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57536e+04 -2.21234e+03 -2.58007e+05 6.63106e+02 -1.43329e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55180e+04 -8.78112e+04 4.54195e+05 2.97164e+02 -4.64519e+01 Constr. rmsd 2.93166e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14214999 vol min/aver 0.281! load imb.: force 10.3% pme mesh/force 1.130 Step Time 14215000 28430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56648e+03 2.44136e+04 1.79988e+04 1.72858e+02 3.42572e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59664e+04 -2.15220e+03 -2.58303e+05 6.43514e+02 -1.43268e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54469e+04 -8.78211e+04 4.54217e+05 2.96784e+02 -4.28307e+02 Constr. rmsd 2.95523e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14215999 vol min/aver 0.287! load imb.: force 14.3% pme mesh/force 1.076 Step Time 14216000 28432.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48202e+03 2.46114e+04 1.81963e+04 1.75073e+02 3.43772e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56916e+04 -2.63674e+03 -2.58398e+05 6.08971e+02 -1.43832e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58851e+04 -8.79470e+04 4.54369e+05 2.99129e+02 8.39360e+01 Constr. rmsd 2.96386e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14216999 vol min/aver 0.296! load imb.: force 13.7% pme mesh/force 1.098 Step Time 14217000 28434.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47651e+03 2.44470e+04 1.81907e+04 2.17856e+02 3.48862e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56659e+04 -2.34561e+03 -2.58427e+05 5.97033e+02 -1.43689e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49198e+04 -8.87688e+04 4.54348e+05 2.93962e+02 1.65572e+02 Constr. rmsd 2.83621e-06 DD step 14217999 vol min/aver 0.278 load imb.: force 14.0% pme mesh/force 1.092 Step Time 14218000 28436.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57839e+03 2.45900e+04 1.80916e+04 1.93982e+02 3.37474e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58325e+04 -2.28908e+03 -2.58659e+05 6.17368e+02 -1.43670e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60215e+04 -8.76481e+04 4.54396e+05 2.99859e+02 -2.54752e+02 Constr. rmsd 2.83901e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14218999 vol min/aver 0.265! load imb.: force 12.2% pme mesh/force 1.069 Step Time 14219000 28438.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40942e+03 2.45557e+04 1.81219e+04 1.37915e+02 3.39320e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56426e+04 -2.41316e+03 -2.58247e+05 6.61877e+02 -1.43738e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54025e+04 -8.83353e+04 4.54541e+05 2.96546e+02 -2.47261e+02 Constr. rmsd 3.01913e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14219999 vol min/aver 0.261! load imb.: force 9.9% pme mesh/force 1.103 Step Time 14220000 28440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53985e+03 2.46298e+04 1.79475e+04 1.74357e+02 3.46586e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58967e+04 -2.21433e+03 -2.58718e+05 6.51414e+02 -1.43627e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52210e+04 -8.84058e+04 4.54541e+05 2.95575e+02 1.97461e+02 Constr. rmsd 2.98893e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14220999 vol min/aver 0.250! load imb.: force 9.4% pme mesh/force 1.118 Step Time 14221000 28442.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60674e+03 2.44333e+04 1.79976e+04 1.72056e+02 3.53884e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60243e+04 -3.15869e+03 -2.57730e+05 6.06915e+02 -1.43509e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56472e+04 -8.78614e+04 4.54554e+05 2.97856e+02 -5.86296e+02 Constr. rmsd 3.09997e-06 DD step 14221999 vol min/aver 0.261 load imb.: force 13.6% pme mesh/force 1.037 Step Time 14222000 28444.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47660e+03 2.42533e+04 1.79052e+04 1.82766e+02 3.36630e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57083e+04 -2.23760e+03 -2.58650e+05 6.09390e+02 -1.44385e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57534e+04 -8.86321e+04 4.54537e+05 2.98424e+02 -2.21065e+02 Constr. rmsd 2.99920e-06 DD step 14222999 vol min/aver 0.277 load imb.: force 11.3% pme mesh/force 1.063 Step Time 14223000 28446.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49837e+03 2.40433e+04 1.81602e+04 1.75085e+02 3.59651e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57609e+04 -2.11982e+03 -2.58997e+05 6.11692e+02 -1.44271e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52990e+04 -8.89722e+04 4.54655e+05 2.95992e+02 2.43350e+02 Constr. rmsd 2.91407e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14223999 vol min/aver 0.292! load imb.: force 12.8% pme mesh/force 1.059 Step Time 14224000 28448.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36972e+03 2.44352e+04 1.80931e+04 1.93981e+02 3.54015e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56861e+04 -2.34649e+03 -2.58966e+05 6.00768e+02 -1.44394e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49781e+04 -8.94156e+04 4.54641e+05 2.94274e+02 1.05685e+02 Constr. rmsd 3.03158e-06 DD step 14224999 vol min/aver 0.292 load imb.: force 10.6% pme mesh/force 1.084 Step Time 14225000 28450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49523e+03 2.42539e+04 1.82349e+04 2.08569e+02 3.43839e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56225e+04 -2.27615e+03 -2.58554e+05 6.48317e+02 -1.43928e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56676e+04 -8.82604e+04 4.54681e+05 2.97965e+02 -3.97621e+01 Constr. rmsd 3.22564e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14225999 vol min/aver 0.292! load imb.: force 10.6% pme mesh/force 1.059 Step Time 14226000 28452.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68479e+03 2.50853e+04 1.82416e+04 2.14430e+02 3.58274e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60981e+04 -2.36247e+03 -2.58032e+05 6.54278e+02 -1.41833e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60730e+04 -8.57599e+04 4.54829e+05 3.00135e+02 2.21789e+02 Constr. rmsd 2.98704e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14226999 vol min/aver 0.281! load imb.: force 12.3% pme mesh/force 1.057 Step Time 14227000 28454.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43303e+03 2.41630e+04 1.80756e+04 2.08568e+02 3.46287e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61203e+04 -2.51168e+03 -2.58006e+05 6.49632e+02 -1.43405e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56046e+04 -8.78002e+04 4.54745e+05 2.97628e+02 7.72959e+01 Constr. rmsd 3.11096e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14227999 vol min/aver 0.294! load imb.: force 13.4% pme mesh/force 1.079 Step Time 14228000 28456.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32087e+03 2.45694e+04 1.81449e+04 1.72008e+02 3.40218e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58371e+04 -2.78821e+03 -2.57917e+05 6.69893e+02 -1.43589e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53700e+04 -8.82193e+04 4.54679e+05 2.96372e+02 -2.13064e+02 Constr. rmsd 3.11751e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 14228999 vol min/aver 0.288! load imb.: force 9.6% pme mesh/force 1.103 Step Time 14229000 28458.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50308e+03 2.43947e+04 1.81755e+04 1.92486e+02 3.45770e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60505e+04 -2.62394e+03 -2.57999e+05 5.74467e+02 -1.43275e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54808e+04 -8.77941e+04 4.54793e+05 2.96965e+02 -1.36597e+02 Constr. rmsd 2.97028e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14229999 vol min/aver 0.280! load imb.: force 11.4% pme mesh/force 1.095 Step Time 14230000 28460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29027e+03 2.45487e+04 1.80018e+04 1.81982e+02 3.39880e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56340e+04 -3.00171e+03 -2.58043e+05 6.08778e+02 -1.44380e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47905e+04 -8.95896e+04 4.54849e+05 2.93270e+02 -1.77630e+02 Constr. rmsd 2.99992e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14230999 vol min/aver 0.309! load imb.: force 9.7% pme mesh/force 1.094 Step Time 14231000 28462.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38861e+03 2.44086e+04 1.80312e+04 1.83970e+02 3.37452e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59221e+04 -3.19369e+03 -2.58266e+05 6.33826e+02 -1.44517e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55304e+04 -8.89869e+04 4.54890e+05 2.97231e+02 -8.56891e+02 Constr. rmsd 2.87308e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14231999 vol min/aver 0.322! load imb.: force 14.5% pme mesh/force 1.123 Step Time 14232000 28464.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40429e+03 2.46501e+04 1.81808e+04 1.98082e+02 3.52312e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60241e+04 -2.31708e+03 -2.57818e+05 6.09178e+02 -1.42545e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59441e+04 -8.66011e+04 4.54769e+05 2.99445e+02 2.29528e+02 Constr. rmsd 2.98102e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14232999 vol min/aver 0.324! load imb.: force 12.1% pme mesh/force 1.089 Step Time 14233000 28466.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68572e+03 2.45499e+04 1.79411e+04 1.85743e+02 3.49483e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59295e+04 -2.25060e+03 -2.57912e+05 6.02668e+02 -1.42774e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48960e+04 -8.78777e+04 4.54775e+05 2.93835e+02 -1.30989e+02 Constr. rmsd 3.00304e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14233999 vol min/aver 0.327! load imb.: force 8.0% pme mesh/force 1.104 Step Time 14234000 28468.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37036e+03 2.42013e+04 1.81292e+04 1.83203e+02 3.48252e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58718e+04 -2.52175e+03 -2.58331e+05 6.60452e+02 -1.43954e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44841e+04 -8.94695e+04 4.54955e+05 2.91630e+02 -3.30913e+02 Constr. rmsd 2.92610e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14234999 vol min/aver 0.317! load imb.: force 9.7% pme mesh/force 1.042 Step Time 14235000 28470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47453e+03 2.41139e+04 1.81584e+04 2.00678e+02 3.52983e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60141e+04 -2.25239e+03 -2.59257e+05 6.00796e+02 -1.44418e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54415e+04 -8.89761e+04 4.54972e+05 2.96755e+02 7.91164e+01 Constr. rmsd 3.01658e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14235999 vol min/aver 0.343! load imb.: force 9.1% pme mesh/force 1.082 Step Time 14236000 28472.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37485e+03 2.46300e+04 1.81202e+04 1.66272e+02 3.51550e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60423e+04 -2.50037e+03 -2.58502e+05 6.25612e+02 -1.43528e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49865e+04 -8.85412e+04 4.55007e+05 2.94320e+02 2.32642e+01 Constr. rmsd 2.93808e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14236999 vol min/aver 0.328! load imb.: force 20.3% pme mesh/force 1.029 Step Time 14237000 28474.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.76471e+03 2.41996e+04 1.79939e+04 1.88226e+02 3.39486e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60212e+04 -2.00364e+03 -2.59119e+05 5.72973e+02 -1.43987e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51499e+04 -8.88370e+04 4.55148e+05 2.95194e+02 -2.11839e+02 Constr. rmsd 3.00883e-06 DD step 14237999 vol min/aver 0.328 load imb.: force 9.1% pme mesh/force 1.107 Step Time 14238000 28476.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52302e+03 2.44232e+04 1.80444e+04 1.85455e+02 3.50337e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61218e+04 -2.65285e+03 -2.58980e+05 6.02151e+02 -1.44230e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57617e+04 -8.84681e+04 4.55190e+05 2.98469e+02 1.71707e+02 Constr. rmsd 3.01774e-06 DD step 14238999 vol min/aver 0.321 load imb.: force 9.2% pme mesh/force 1.075 Step Time 14239000 28478.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40776e+03 2.47603e+04 1.82532e+04 2.09827e+02 3.38397e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59430e+04 -2.50444e+03 -2.58429e+05 6.09597e+02 -1.43366e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63782e+04 -8.69878e+04 4.55165e+05 3.01769e+02 5.95731e+01 Constr. rmsd 3.08253e-06 DD step 14239999 vol min/aver 0.316 load imb.: force 11.6% pme mesh/force 1.108 Step Time 14240000 28480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39796e+03 2.45847e+04 1.81113e+04 1.79933e+02 3.43819e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57428e+04 -2.27548e+03 -2.58151e+05 6.30819e+02 -1.43340e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51894e+04 -8.81511e+04 4.55146e+05 2.95405e+02 -2.57980e+02 Constr. rmsd 3.07434e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14240999 vol min/aver 0.329! load imb.: force 9.3% pme mesh/force 1.066 Step Time 14241000 28482.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50971e+03 2.45412e+04 1.80815e+04 1.99676e+02 3.49955e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60212e+04 -2.33982e+03 -2.58185e+05 6.09265e+02 -1.43063e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44100e+04 -8.86527e+04 4.55201e+05 2.91234e+02 -1.31953e+02 Constr. rmsd 2.91790e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14241999 vol min/aver 0.332! load imb.: force 9.6% pme mesh/force 1.097 Step Time 14242000 28484.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29460e+03 2.46164e+04 1.80183e+04 1.69452e+02 3.41424e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61146e+04 -2.88884e+03 -2.57753e+05 5.91075e+02 -1.43423e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49306e+04 -8.84924e+04 4.55360e+05 2.94020e+02 -2.61350e+02 Constr. rmsd 3.03610e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14242999 vol min/aver 0.333! load imb.: force 11.7% pme mesh/force 1.085 Step Time 14243000 28486.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33719e+03 2.39976e+04 1.81228e+04 1.81684e+02 3.45125e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60306e+04 -2.26892e+03 -2.60251e+05 5.88928e+02 -1.45809e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56913e+04 -9.01181e+04 4.55614e+05 2.98092e+02 8.16956e+01 Constr. rmsd 3.04001e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14243999 vol min/aver 0.312! load imb.: force 9.9% pme mesh/force 1.053 Step Time 14244000 28488.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47949e+03 2.47321e+04 1.82896e+04 1.73173e+02 3.54966e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60980e+04 -2.50597e+03 -2.58973e+05 6.19378e+02 -1.43537e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56457e+04 -8.78918e+04 4.55786e+05 2.97848e+02 9.85783e+01 Constr. rmsd 3.06445e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14244999 vol min/aver 0.316! load imb.: force 12.7% pme mesh/force 1.066 Step Time 14245000 28490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54751e+03 2.43272e+04 1.80454e+04 1.78366e+02 3.43847e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62742e+04 -2.79684e+03 -2.58281e+05 6.01005e+02 -1.43666e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60866e+04 -8.75795e+04 4.55464e+05 3.00208e+02 1.60380e+02 Constr. rmsd 3.07631e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14245999 vol min/aver 0.292! load imb.: force 10.2% pme mesh/force 1.077 Step Time 14246000 28492.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61721e+03 2.45600e+04 1.79775e+04 2.00511e+02 3.38114e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60938e+04 -2.19070e+03 -2.59165e+05 6.56892e+02 -1.43869e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54488e+04 -8.84202e+04 4.55473e+05 2.96794e+02 -3.43855e+02 Constr. rmsd 2.99586e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14246999 vol min/aver 0.296! load imb.: force 10.1% pme mesh/force 1.083 Step Time 14247000 28494.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68617e+03 2.44951e+04 1.80209e+04 2.04457e+02 3.57869e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61658e+04 -2.63004e+03 -2.58404e+05 6.39522e+02 -1.43243e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55790e+04 -8.76642e+04 4.55318e+05 2.97491e+02 1.88483e+01 Constr. rmsd 2.93373e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14247999 vol min/aver 0.301! load imb.: force 10.3% pme mesh/force 1.077 Step Time 14248000 28496.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63235e+03 2.44771e+04 1.80362e+04 1.77325e+02 3.41050e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62240e+04 -2.31814e+03 -2.58253e+05 6.10716e+02 -1.43003e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52665e+04 -8.77362e+04 4.55408e+05 2.95818e+02 -7.60852e+01 Constr. rmsd 2.95472e-06 DD step 14248999 vol min/aver 0.309 load imb.: force 10.2% pme mesh/force 1.076 Step Time 14249000 28498.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43185e+03 2.42482e+04 1.83862e+04 1.53647e+02 3.45998e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61518e+04 -2.95467e+03 -2.57918e+05 6.32411e+02 -1.43409e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57410e+04 -8.76678e+04 4.55426e+05 2.98358e+02 -2.10001e+02 Constr. rmsd 3.16032e-06 DD step 14249999 vol min/aver 0.312 load imb.: force 12.4% pme mesh/force 1.050 Step Time 14250000 28500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46455e+03 2.39911e+04 1.83036e+04 2.10472e+02 3.62569e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62271e+04 -2.52472e+03 -2.58524e+05 6.36471e+02 -1.43590e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54648e+04 -8.81247e+04 4.55389e+05 2.96879e+02 1.76665e+02 Constr. rmsd 3.04508e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14250999 vol min/aver 0.314! load imb.: force 10.5% pme mesh/force 1.094 Step Time 14251000 28502.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66519e+03 2.44373e+04 1.80983e+04 1.89611e+02 3.49867e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59815e+04 -2.08794e+03 -2.58311e+05 5.87981e+02 -1.42940e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49704e+04 -8.79696e+04 4.55523e+05 2.94233e+02 -1.93469e+02 Constr. rmsd 2.90174e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14251999 vol min/aver 0.324! load imb.: force 11.7% pme mesh/force 1.091 Step Time 14252000 28504.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46357e+03 2.38652e+04 1.78138e+04 2.00336e+02 3.36082e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60735e+04 -2.00463e+03 -2.59298e+05 5.63924e+02 -1.44962e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61660e+04 -8.87958e+04 4.55645e+05 3.00633e+02 1.80908e+02 Constr. rmsd 2.97426e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14252999 vol min/aver 0.308! load imb.: force 14.0% pme mesh/force 1.105 Step Time 14253000 28506.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47201e+03 2.43281e+04 1.81539e+04 1.73689e+02 3.39097e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57867e+04 -2.26445e+03 -2.59270e+05 6.32844e+02 -1.44597e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51778e+04 -8.94189e+04 4.55674e+05 2.95343e+02 -3.53579e+02 Constr. rmsd 2.95506e-06 DD step 14253999 vol min/aver 0.309 load imb.: force 10.5% pme mesh/force 1.111 Step Time 14254000 28508.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47197e+03 2.46474e+04 1.80093e+04 1.80947e+02 3.50331e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59588e+04 -2.56412e+03 -2.58338e+05 6.34947e+02 -1.43496e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51049e+04 -8.83909e+04 4.55684e+05 2.94953e+02 -2.32884e+02 Constr. rmsd 2.97997e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14254999 vol min/aver 0.310! load imb.: force 10.6% pme mesh/force 1.077 Step Time 14255000 28510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43266e+03 2.46077e+04 1.80436e+04 1.86045e+02 3.45043e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59846e+04 -1.93885e+03 -2.58692e+05 6.34740e+02 -1.43291e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52724e+04 -8.80183e+04 4.55819e+05 2.95850e+02 3.27954e+02 Constr. rmsd 2.92508e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14255999 vol min/aver 0.309! load imb.: force 10.4% pme mesh/force 1.094 Step Time 14256000 28512.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51668e+03 2.44311e+04 1.81231e+04 2.03014e+02 3.50654e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61970e+04 -2.11152e+03 -2.59265e+05 6.03259e+02 -1.43796e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53662e+04 -8.84298e+04 4.55838e+05 2.96352e+02 3.02481e+02 Constr. rmsd 2.91668e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14256999 vol min/aver 0.313! load imb.: force 11.8% pme mesh/force 1.081 Step Time 14257000 28514.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51299e+03 2.42141e+04 1.79461e+04 1.67931e+02 3.57282e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60031e+04 -2.22408e+03 -2.59480e+05 6.21745e+02 -1.44666e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49524e+04 -8.97133e+04 4.55917e+05 2.94137e+02 -2.40041e+02 Constr. rmsd 3.07987e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14257999 vol min/aver 0.305! load imb.: force 9.4% pme mesh/force 1.123 Step Time 14258000 28516.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54180e+03 2.44551e+04 1.80998e+04 1.62825e+02 3.35314e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58735e+04 -1.76559e+03 -2.59318e+05 6.14282e+02 -1.43983e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50979e+04 -8.88851e+04 4.55856e+05 2.94915e+02 5.46211e+01 Constr. rmsd 3.00838e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14258999 vol min/aver 0.281! load imb.: force 9.0% pme mesh/force 1.093 Step Time 14259000 28518.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37616e+03 2.47194e+04 1.80170e+04 1.88974e+02 3.50122e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60337e+04 -2.27340e+03 -2.59033e+05 5.81363e+02 -1.43889e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56478e+04 -8.82408e+04 4.55903e+05 2.97859e+02 1.06353e+02 Constr. rmsd 2.89134e-06 DD step 14259999 vol min/aver 0.273 load imb.: force 13.7% pme mesh/force 1.091 Step Time 14260000 28520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46405e+03 2.42986e+04 1.79837e+04 1.65596e+02 3.39077e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58421e+04 -2.01411e+03 -2.59521e+05 5.68801e+02 -1.44822e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58543e+04 -8.89672e+04 4.55905e+05 2.98964e+02 -1.62727e+02 Constr. rmsd 2.90809e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14260999 vol min/aver 0.285! load imb.: force 9.5% pme mesh/force 1.126 Step Time 14261000 28522.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40962e+03 2.42299e+04 1.80180e+04 2.21843e+02 3.41180e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59388e+04 -1.96275e+03 -2.59586e+05 6.15780e+02 -1.44703e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51635e+04 -8.95390e+04 4.55996e+05 2.95267e+02 3.22780e+01 Constr. rmsd 2.84926e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14261999 vol min/aver 0.277! load imb.: force 10.9% pme mesh/force 1.111 Step Time 14262000 28524.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41548e+03 2.40868e+04 1.81295e+04 1.90376e+02 3.52734e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61249e+04 -2.20014e+03 -2.59348e+05 6.13451e+02 -1.44460e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51939e+04 -8.92665e+04 4.56014e+05 2.95429e+02 2.92791e+01 Constr. rmsd 3.12191e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14262999 vol min/aver 0.284! load imb.: force 8.6% pme mesh/force 1.142 Step Time 14263000 28526.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36041e+03 2.41310e+04 1.81176e+04 1.97804e+02 3.47578e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60453e+04 -2.29266e+03 -2.59625e+05 5.96621e+02 -1.44993e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55005e+04 -8.94921e+04 4.56156e+05 2.97071e+02 7.38813e+01 Constr. rmsd 3.15641e-06 DD step 14263999 vol min/aver 0.278 load imb.: force 15.6% pme mesh/force 1.057 Step Time 14264000 28528.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56114e+03 2.42844e+04 1.82055e+04 1.92416e+02 3.45514e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61570e+04 -2.83169e+03 -2.58731e+05 6.15468e+02 -1.44091e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53129e+04 -8.87784e+04 4.56128e+05 2.96067e+02 -4.99617e+02 Constr. rmsd 2.98366e-06 DD step 14264999 vol min/aver 0.261 load imb.: force 11.2% pme mesh/force 1.116 Step Time 14265000 28530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52921e+03 2.42572e+04 1.81008e+04 1.76499e+02 3.48615e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62638e+04 -2.36613e+03 -2.59186e+05 5.82432e+02 -1.44156e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50679e+04 -8.90877e+04 4.56263e+05 2.94755e+02 -1.05242e+02 Constr. rmsd 3.05511e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14265999 vol min/aver 0.260! load imb.: force 10.8% pme mesh/force 1.093 Step Time 14266000 28532.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68140e+03 2.43356e+04 1.80326e+04 1.83203e+02 3.44487e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61502e+04 -3.11663e+03 -2.57617e+05 6.52928e+02 -1.43253e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60664e+04 -8.71867e+04 4.56166e+05 3.00100e+02 1.69513e+02 Constr. rmsd 2.96519e-06 DD step 14266999 vol min/aver 0.264 load imb.: force 10.9% pme mesh/force 1.135 Step Time 14267000 28534.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33628e+03 2.45964e+04 1.79539e+04 1.70338e+02 3.39278e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60001e+04 -2.02288e+03 -2.58647e+05 6.11091e+02 -1.43610e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52918e+04 -8.83177e+04 4.56295e+05 2.95954e+02 1.27097e+01 Constr. rmsd 2.97187e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14267999 vol min/aver 0.257! load imb.: force 10.1% pme mesh/force 1.110 Step Time 14268000 28536.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53937e+03 2.42739e+04 1.79290e+04 1.90702e+02 3.26440e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57842e+04 -2.49207e+03 -2.58426e+05 6.37465e+02 -1.44298e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53044e+04 -8.89941e+04 4.56327e+05 2.96021e+02 -9.52072e+01 Constr. rmsd 2.88094e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14268999 vol min/aver 0.284! load imb.: force 10.0% pme mesh/force 1.041 Step Time 14269000 28538.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60920e+03 2.45091e+04 1.80455e+04 2.22959e+02 3.40319e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57898e+04 -2.46165e+03 -2.58876e+05 5.92263e+02 -1.44165e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51821e+04 -8.89832e+04 4.56324e+05 2.95367e+02 -3.67551e+02 Constr. rmsd 2.87582e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14269999 vol min/aver 0.257! load imb.: force 13.1% pme mesh/force 1.032 Step Time 14270000 28540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50339e+03 2.46097e+04 1.80775e+04 1.84119e+02 3.60733e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58725e+04 -1.73142e+03 -2.59007e+05 5.96063e+02 -1.43288e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59855e+04 -8.73024e+04 4.56386e+05 2.99667e+02 1.57067e+02 Constr. rmsd 2.91032e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14270999 vol min/aver 0.272! load imb.: force 9.9% pme mesh/force 1.051 Step Time 14271000 28542.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71891e+03 2.43972e+04 1.79605e+04 2.19065e+02 3.33753e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61589e+04 -2.02485e+03 -2.58900e+05 6.49117e+02 -1.43484e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53532e+04 -8.81307e+04 4.56444e+05 2.96282e+02 -1.08046e+02 Constr. rmsd 3.08774e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14271999 vol min/aver 0.288! load imb.: force 12.4% pme mesh/force 1.085 Step Time 14272000 28544.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71427e+03 2.43898e+04 1.79056e+04 2.04495e+02 3.38251e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59044e+04 -2.04475e+03 -2.59055e+05 6.20484e+02 -1.43979e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44328e+04 -8.95457e+04 4.56490e+05 2.91356e+02 8.00082e+01 Constr. rmsd 3.00680e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14272999 vol min/aver 0.300! load imb.: force 11.3% pme mesh/force 1.074 Step Time 14273000 28546.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51387e+03 2.45096e+04 1.79400e+04 2.49547e+02 3.41903e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59804e+04 -2.56356e+03 -2.58645e+05 6.20723e+02 -1.43976e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58214e+04 -8.81541e+04 4.56562e+05 2.98788e+02 -4.28415e+02 Constr. rmsd 3.16510e-06 DD step 14273999 vol min/aver 0.302 load imb.: force 8.5% pme mesh/force 1.066 Step Time 14274000 28548.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60636e+03 2.41819e+04 1.79946e+04 1.80975e+02 3.49968e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60724e+04 -2.30039e+03 -2.59399e+05 6.10307e+02 -1.44553e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57434e+04 -8.88100e+04 4.56569e+05 2.98371e+02 1.85186e+02 Constr. rmsd 3.08444e-06 DD step 14274999 vol min/aver 0.295 load imb.: force 10.9% pme mesh/force 1.082 Step Time 14275000 28550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69066e+03 2.44038e+04 1.80364e+04 1.59595e+02 3.34556e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59602e+04 -1.88182e+03 -2.59114e+05 6.18649e+02 -1.43781e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50756e+04 -8.87059e+04 4.56731e+05 2.94796e+02 1.79149e+02 Constr. rmsd 3.03250e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14275999 vol min/aver 0.279! load imb.: force 10.1% pme mesh/force 1.088 Step Time 14276000 28552.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29453e+03 2.47797e+04 1.80286e+04 2.04234e+02 3.39263e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58640e+04 -1.96977e+03 -2.59009e+05 6.35812e+02 -1.43780e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58552e+04 -8.79244e+04 4.56610e+05 2.98969e+02 4.54098e+02 Constr. rmsd 3.10532e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14276999 vol min/aver 0.284! load imb.: force 12.5% pme mesh/force 1.049 Step Time 14277000 28554.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51794e+03 2.45834e+04 1.79241e+04 1.60968e+02 3.45863e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60457e+04 -2.57573e+03 -2.58742e+05 6.04185e+02 -1.44023e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56093e+04 -8.84137e+04 4.56576e+05 2.97653e+02 -3.36799e+02 Constr. rmsd 3.02708e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14277999 vol min/aver 0.303! load imb.: force 11.9% pme mesh/force 1.074 Step Time 14278000 28556.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64257e+03 2.40709e+04 1.80186e+04 1.96255e+02 3.46857e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56387e+04 -2.66947e+03 -2.58490e+05 6.23990e+02 -1.44500e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45545e+04 -8.99455e+04 4.56577e+05 2.92007e+02 9.44895e+01 Constr. rmsd 3.01576e-06 DD step 14278999 vol min/aver 0.300 load imb.: force 11.2% pme mesh/force 1.057 Step Time 14279000 28558.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63469e+03 2.41043e+04 1.78864e+04 1.71684e+02 3.47232e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59670e+04 -2.47338e+03 -2.59259e+05 5.95607e+02 -1.44900e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50844e+04 -8.98157e+04 4.56663e+05 2.94843e+02 -7.66236e+02 Constr. rmsd 3.10187e-06 DD step 14279999 vol min/aver 0.294 load imb.: force 17.2% pme mesh/force 1.056 Step Time 14280000 28560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55217e+03 2.44988e+04 1.80148e+04 1.72241e+02 3.41551e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57486e+04 -1.91957e+03 -2.59392e+05 5.68418e+02 -1.44341e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54799e+04 -8.88609e+04 4.56763e+05 2.96960e+02 4.13463e+02 Constr. rmsd 3.05247e-06 DD step 14280999 vol min/aver 0.299 load imb.: force 14.4% pme mesh/force 1.079 Step Time 14281000 28562.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59697e+03 2.44256e+04 1.81023e+04 1.94304e+02 3.48967e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57206e+04 -2.26374e+03 -2.58992e+05 6.39688e+02 -1.44087e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50448e+04 -8.90423e+04 4.56859e+05 2.94631e+02 1.23240e+02 Constr. rmsd 2.95779e-06 DD step 14281999 vol min/aver 0.312 load imb.: force 12.3% pme mesh/force 1.072 Step Time 14282000 28564.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54520e+03 2.46029e+04 1.79860e+04 1.94931e+02 3.37165e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60037e+04 -1.99397e+03 -2.59960e+05 6.05267e+02 -1.44644e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47316e+04 -8.99123e+04 4.56911e+05 2.92955e+02 -6.42317e+01 Constr. rmsd 2.80901e-06 DD step 14282999 vol min/aver 0.310 load imb.: force 14.6% pme mesh/force 1.047 Step Time 14283000 28566.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43531e+03 2.41482e+04 1.80247e+04 2.05235e+02 3.52415e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61087e+04 -2.56236e+03 -2.58537e+05 6.00111e+02 -1.44053e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49262e+04 -8.91269e+04 4.56695e+05 2.93997e+02 1.32695e+02 Constr. rmsd 2.94289e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14283999 vol min/aver 0.313! load imb.: force 13.8% pme mesh/force 1.062 Step Time 14284000 28568.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66978e+03 2.41727e+04 1.80437e+04 1.48667e+02 3.48900e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58757e+04 -2.28905e+03 -2.59077e+05 6.35326e+02 -1.44331e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49574e+04 -8.93739e+04 4.56751e+05 2.94164e+02 -3.73025e+02 Constr. rmsd 2.82459e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14284999 vol min/aver 0.304! load imb.: force 12.7% pme mesh/force 1.062 Step Time 14285000 28570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51684e+03 2.41282e+04 1.81308e+04 1.67403e+02 3.43240e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55993e+04 -1.85396e+03 -2.58928e+05 6.21987e+02 -1.44185e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50122e+04 -8.91731e+04 4.56896e+05 2.94457e+02 3.34842e+02 Constr. rmsd 2.95169e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14285999 vol min/aver 0.311! load imb.: force 13.6% pme mesh/force 1.083 Step Time 14286000 28572.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52674e+03 2.42992e+04 1.81094e+04 2.07301e+02 3.57623e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59014e+04 -2.24873e+03 -2.58851e+05 6.11703e+02 -1.43867e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51733e+04 -8.86939e+04 4.56963e+05 2.95319e+02 4.16162e+02 Constr. rmsd 2.94090e-06 DD step 14286999 vol min/aver 0.294 load imb.: force 11.7% pme mesh/force 1.085 Step Time 14287000 28574.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65657e+03 2.43124e+04 1.79208e+04 1.70691e+02 3.41233e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58084e+04 -2.25234e+03 -2.58806e+05 6.19094e+02 -1.44158e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52086e+04 -8.89498e+04 4.57040e+05 2.95508e+02 1.37502e+02 Constr. rmsd 3.06830e-06 DD step 14287999 vol min/aver 0.270 load imb.: force 13.9% pme mesh/force 1.074 Step Time 14288000 28576.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26136e+03 2.40141e+04 1.80880e+04 1.73136e+02 3.51127e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58364e+04 -2.00025e+03 -2.59375e+05 6.28791e+02 -1.44863e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53816e+04 -8.94810e+04 4.57152e+05 2.96434e+02 2.01966e+02 Constr. rmsd 3.09672e-06 DD step 14288999 vol min/aver 0.259 load imb.: force 10.7% pme mesh/force 1.074 Step Time 14289000 28578.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46537e+03 2.43846e+04 1.81539e+04 1.97554e+02 3.39445e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58208e+04 -2.23044e+03 -2.58916e+05 5.93958e+02 -1.44136e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52539e+04 -8.88820e+04 4.57089e+05 2.95750e+02 -1.14278e+02 Constr. rmsd 2.96143e-06 DD step 14289999 vol min/aver 0.264 load imb.: force 10.5% pme mesh/force 1.050 Step Time 14290000 28580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52289e+03 2.42483e+04 1.81088e+04 1.75983e+02 3.46137e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57871e+04 -2.29779e+03 -2.58215e+05 6.14647e+02 -1.43594e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55816e+04 -8.80121e+04 4.57137e+05 2.97505e+02 5.24334e+02 Constr. rmsd 3.01557e-06 DD step 14290999 vol min/aver 0.269 load imb.: force 18.3% pme mesh/force 1.031 Step Time 14291000 28582.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47749e+03 2.42033e+04 1.80863e+04 1.80069e+02 3.47475e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58388e+04 -2.49067e+03 -2.58457e+05 6.45580e+02 -1.44042e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55794e+04 -8.84623e+04 4.57088e+05 2.97493e+02 -1.43476e+02 Constr. rmsd 3.02748e-06 DD step 14291999 vol min/aver 0.274 load imb.: force 9.2% pme mesh/force 1.061 Step Time 14292000 28584.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53428e+03 2.44033e+04 1.80588e+04 1.91256e+02 3.47803e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56732e+04 -2.63805e+03 -2.58634e+05 5.98117e+02 -1.44335e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48240e+04 -8.95106e+04 4.57218e+05 2.93449e+02 -5.80981e+02 Constr. rmsd 2.91348e-06 DD step 14292999 vol min/aver 0.263 load imb.: force 10.3% pme mesh/force 1.114 Step Time 14293000 28586.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55041e+03 2.41429e+04 1.81891e+04 2.12857e+02 3.44036e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59716e+04 -2.83726e+03 -2.58714e+05 6.08138e+02 -1.44436e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57161e+04 -8.87202e+04 4.57216e+05 2.98225e+02 -1.09153e+02 Constr. rmsd 3.14188e-06 DD step 14293999 vol min/aver 0.266 load imb.: force 10.8% pme mesh/force 1.111 Step Time 14294000 28588.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58107e+03 2.40242e+04 1.81960e+04 1.77184e+02 3.52250e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59323e+04 -2.54835e+03 -2.58948e+05 6.09785e+02 -1.44453e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57879e+04 -8.86655e+04 4.57269e+05 2.98609e+02 -3.95566e+02 Constr. rmsd 3.08947e-06 DD step 14294999 vol min/aver 0.246 load imb.: force 10.3% pme mesh/force 1.131 Step Time 14295000 28590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56826e+03 2.41448e+04 1.81290e+04 2.21135e+02 3.43594e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59547e+04 -2.23318e+03 -2.59039e+05 6.11145e+02 -1.44208e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46434e+04 -8.95643e+04 4.57309e+05 2.92483e+02 1.98995e+01 Constr. rmsd 2.92646e-06 DD step 14295999 vol min/aver 0.251 load imb.: force 10.6% pme mesh/force 1.122 Step Time 14296000 28592.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51382e+03 2.40971e+04 1.81601e+04 1.81392e+02 3.47821e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60107e+04 -2.33191e+03 -2.58567e+05 5.97647e+02 -1.43860e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58110e+04 -8.80486e+04 4.57291e+05 2.98732e+02 -2.07339e+02 Constr. rmsd 3.03617e-06 DD step 14296999 vol min/aver 0.269 load imb.: force 9.1% pme mesh/force 1.130 Step Time 14297000 28594.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44905e+03 2.45731e+04 1.81885e+04 1.60968e+02 3.51830e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59494e+04 -1.90418e+03 -2.58948e+05 6.49836e+02 -1.43363e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46253e+04 -8.87380e+04 4.57289e+05 2.92386e+02 3.77595e+00 Constr. rmsd 3.03936e-06 DD step 14297999 vol min/aver 0.278 load imb.: force 21.4% pme mesh/force 1.053 Step Time 14298000 28596.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50662e+03 2.42849e+04 1.79670e+04 1.86717e+02 3.40563e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59857e+04 -2.32916e+03 -2.58825e+05 6.04963e+02 -1.44213e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54840e+04 -8.87286e+04 4.57326e+05 2.96983e+02 -3.76085e+02 Constr. rmsd 3.06672e-06 DD step 14298999 vol min/aver 0.247 load imb.: force 10.3% pme mesh/force 1.097 Step Time 14299000 28598.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60867e+03 2.42042e+04 1.80917e+04 1.96289e+02 3.41842e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58246e+04 -2.38599e+03 -2.59023e+05 6.20775e+02 -1.44444e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49872e+04 -8.94573e+04 4.57476e+05 2.94323e+02 -5.31676e+02 Constr. rmsd 2.75759e-06 DD step 14299999 vol min/aver 0.256 load imb.: force 8.4% pme mesh/force 1.103 Step Time 14300000 28600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46288e+03 2.43903e+04 1.81274e+04 1.85599e+02 3.48039e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61115e+04 -2.47889e+03 -2.58881e+05 6.31787e+02 -1.43970e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57278e+04 -8.82426e+04 4.57406e+05 2.98287e+02 9.82646e-01 Constr. rmsd 2.94991e-06 DD step 14300999 vol min/aver 0.263 load imb.: force 10.1% pme mesh/force 1.089 Step Time 14301000 28602.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43948e+03 2.44980e+04 1.80887e+04 2.06635e+02 3.37222e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58814e+04 -2.46513e+03 -2.59065e+05 6.27585e+02 -1.44416e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47469e+04 -8.96695e+04 4.57440e+05 2.93037e+02 -5.14155e+02 Constr. rmsd 2.91394e-06 DD step 14301999 vol min/aver 0.250 load imb.: force 9.1% pme mesh/force 1.087 Step Time 14302000 28604.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51963e+03 2.44894e+04 1.80614e+04 2.32516e+02 3.47935e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58812e+04 -2.72828e+03 -2.57804e+05 6.55938e+02 -1.43213e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45657e+04 -8.86470e+04 4.57594e+05 2.92067e+02 1.46430e+02 Constr. rmsd 2.95050e-06 DD step 14302999 vol min/aver 0.257 load imb.: force 12.2% pme mesh/force 1.060 Step Time 14303000 28606.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63688e+03 2.47526e+04 1.81559e+04 1.54290e+02 3.48064e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59978e+04 -2.24268e+03 -2.58781e+05 6.46739e+02 -1.43199e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54276e+04 -8.77714e+04 4.57701e+05 2.96680e+02 2.69714e+02 Constr. rmsd 2.95807e-06 DD step 14303999 vol min/aver 0.245 load imb.: force 11.1% pme mesh/force 1.117 Step Time 14304000 28608.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58272e+03 2.42512e+04 1.80171e+04 1.92543e+02 3.48086e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59930e+04 -2.86249e+03 -2.58464e+05 6.28302e+02 -1.44181e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55063e+04 -8.86743e+04 4.57860e+05 2.97101e+02 -2.36309e+02 Constr. rmsd 3.02030e-06 DD step 14304999 vol min/aver 0.252 load imb.: force 9.0% pme mesh/force 1.105 Step Time 14305000 28610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72945e+03 2.44276e+04 1.82122e+04 1.81208e+02 3.44624e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59941e+04 -2.00637e+03 -2.59146e+05 6.40667e+02 -1.43520e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51452e+04 -8.83752e+04 4.58013e+05 2.95169e+02 3.35505e+02 Constr. rmsd 3.00113e-06 DD step 14305999 vol min/aver 0.255 load imb.: force 12.1% pme mesh/force 1.052 Step Time 14306000 28612.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45830e+03 2.39835e+04 1.81964e+04 1.76605e+02 3.42151e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60410e+04 -2.44357e+03 -2.59084e+05 5.95460e+02 -1.44655e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57898e+04 -8.88652e+04 4.57997e+05 2.98619e+02 -8.14302e+01 Constr. rmsd 3.05063e-06 DD step 14306999 vol min/aver 0.264 load imb.: force 11.9% pme mesh/force 1.070 Step Time 14307000 28614.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58980e+03 2.45100e+04 1.80126e+04 1.72834e+02 3.42766e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59229e+04 -2.28706e+03 -2.59232e+05 6.80779e+02 -1.44202e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56468e+04 -8.85556e+04 4.57947e+05 2.97853e+02 3.82171e+02 Constr. rmsd 3.00280e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14307999 vol min/aver 0.263! load imb.: force 9.6% pme mesh/force 1.059 Step Time 14308000 28616.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47473e+03 2.45506e+04 1.80116e+04 1.40244e+02 3.34345e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61485e+04 -2.12652e+03 -2.58983e+05 6.27129e+02 -1.43813e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57236e+04 -8.80897e+04 4.57848e+05 2.98265e+02 2.18320e+02 Constr. rmsd 2.99216e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14308999 vol min/aver 0.258! load imb.: force 9.5% pme mesh/force 1.084 Step Time 14309000 28618.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41886e+03 2.42209e+04 1.78180e+04 1.62918e+02 3.49108e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61914e+04 -2.49880e+03 -2.58387e+05 6.41448e+02 -1.43941e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51913e+04 -8.87498e+04 4.57793e+05 2.95416e+02 8.79185e+01 Constr. rmsd 2.93190e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 14309999 vol min/aver 0.277! load imb.: force 9.0% pme mesh/force 1.123 Step Time 14310000 28620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51480e+03 2.48039e+04 1.80480e+04 1.97860e+02 3.35944e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60640e+04 -2.44756e+03 -2.58257e+05 6.19128e+02 -1.43098e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54944e+04 -8.76032e+04 4.57895e+05 2.97038e+02 2.13203e+02 Constr. rmsd 3.07337e-06 DD step 14310999 vol min/aver 0.281 load imb.: force 9.5% pme mesh/force 1.103 Step Time 14311000 28622.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50032e+03 2.36993e+04 1.80023e+04 1.91862e+02 3.49547e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60696e+04 -2.54331e+03 -2.58501e+05 6.50568e+02 -1.44435e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52887e+04 -8.91460e+04 4.57959e+05 2.95937e+02 1.26147e+02 Constr. rmsd 3.12152e-06 DD step 14311999 vol min/aver 0.269 load imb.: force 11.3% pme mesh/force 1.086 Step Time 14312000 28624.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41053e+03 2.45031e+04 1.79464e+04 1.80144e+02 3.45343e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58942e+04 -2.70892e+03 -2.58986e+05 6.31677e+02 -1.44675e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49785e+04 -8.96968e+04 4.58258e+05 2.94277e+02 8.88230e+01 Constr. rmsd 2.93826e-06 DD step 14312999 vol min/aver 0.279 load imb.: force 9.3% pme mesh/force 1.059 Step Time 14313000 28626.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42469e+03 2.43014e+04 1.78948e+04 1.75291e+02 3.35159e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60220e+04 -2.88222e+03 -2.59117e+05 6.34276e+02 -1.45196e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43984e+04 -9.07971e+04 4.58269e+05 2.91171e+02 -2.19705e+02 Constr. rmsd 2.91105e-06 DD step 14313999 vol min/aver 0.292 load imb.: force 11.8% pme mesh/force 1.068 Step Time 14314000 28628.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56140e+03 2.41098e+04 1.79345e+04 1.58392e+02 3.40960e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61196e+04 -2.84574e+03 -2.59607e+05 6.40626e+02 -1.45519e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49941e+04 -9.05250e+04 4.58400e+05 2.94360e+02 -3.68480e+02 Constr. rmsd 2.87390e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14314999 vol min/aver 0.295! load imb.: force 13.3% pme mesh/force 1.070 Step Time 14315000 28630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48895e+03 2.38466e+04 1.79696e+04 1.89225e+02 3.30800e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58514e+04 -2.45194e+03 -2.60449e+05 6.00643e+02 -1.46647e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43571e+04 -9.22899e+04 4.58503e+05 2.90950e+02 -1.23608e+02 Constr. rmsd 2.90723e-06 DD step 14315999 vol min/aver 0.304 load imb.: force 9.9% pme mesh/force 1.082 Step Time 14316000 28632.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56890e+03 2.46646e+04 1.77804e+04 1.69616e+02 3.46099e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61153e+04 -2.60704e+03 -2.59727e+05 5.95783e+02 -1.44979e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47160e+04 -9.02626e+04 4.58464e+05 2.92871e+02 1.98033e+01 Constr. rmsd 2.92550e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14316999 vol min/aver 0.299! load imb.: force 8.4% pme mesh/force 1.096 Step Time 14317000 28634.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49632e+03 2.42245e+04 1.79838e+04 2.32124e+02 3.38997e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59779e+04 -1.73858e+03 -2.60008e+05 6.19329e+02 -1.44823e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54238e+04 -8.93992e+04 4.58268e+05 2.96660e+02 -9.60147e+00 Constr. rmsd 3.06621e-06 DD step 14317999 vol min/aver 0.288 load imb.: force 11.8% pme mesh/force 1.099 Step Time 14318000 28636.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60451e+03 2.44322e+04 1.78979e+04 1.83476e+02 3.44564e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60614e+04 -2.46864e+03 -2.58362e+05 6.30237e+02 -1.43576e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62544e+04 -8.73213e+04 4.58337e+05 3.01106e+02 -1.98732e+01 Constr. rmsd 3.17556e-06 DD step 14318999 vol min/aver 0.300 load imb.: force 11.9% pme mesh/force 1.078 Step Time 14319000 28638.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39405e+03 2.43160e+04 1.78850e+04 1.82809e+02 3.35242e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58694e+04 -2.58880e+03 -2.58282e+05 6.34318e+02 -1.44237e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55085e+04 -8.87287e+04 4.58319e+05 2.97113e+02 -2.32509e+02 Constr. rmsd 3.14920e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14319999 vol min/aver 0.313! load imb.: force 10.2% pme mesh/force 1.076 Step Time 14320000 28640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53350e+03 2.46247e+04 1.78366e+04 1.89457e+02 3.36843e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60639e+04 -1.98537e+03 -2.59390e+05 6.36150e+02 -1.44123e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55398e+04 -8.85832e+04 4.58511e+05 2.97281e+02 2.67871e+02 Constr. rmsd 2.95358e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 14320999 vol min/aver 0.302! load imb.: force 11.8% pme mesh/force 1.106 Step Time 14321000 28642.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54457e+03 2.41953e+04 1.77268e+04 2.07134e+02 3.28189e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59992e+04 -2.85422e+03 -2.58677e+05 6.48158e+02 -1.44928e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47441e+04 -9.01840e+04 4.58514e+05 2.93022e+02 -3.78296e+02 Constr. rmsd 3.04341e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 14321999 vol min/aver 0.307! load imb.: force 10.6% pme mesh/force 1.086 Step Time 14322000 28644.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62523e+03 2.46082e+04 1.79665e+04 1.69901e+02 3.44736e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60265e+04 -2.75297e+03 -2.58971e+05 6.49776e+02 -1.44230e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51957e+04 -8.90344e+04 4.58538e+05 2.95439e+02 -1.16352e+02 Constr. rmsd 3.05062e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 14322999 vol min/aver 0.299! load imb.: force 8.9% pme mesh/force 1.105 Step Time 14323000 28646.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47015e+03 2.45980e+04 1.78980e+04 2.14455e+02 3.39853e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60882e+04 -2.66394e+03 -2.58861e+05 6.23768e+02 -1.44234e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49491e+04 -8.92851e+04 4.58499e+05 2.94119e+02 -4.30600e+01 Constr. rmsd 3.04595e-06 DD step 14323999 vol min/aver 0.285 load imb.: force 10.9% pme mesh/force 1.061 Step Time 14324000 28648.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51876e+03 2.44188e+04 1.80878e+04 2.06078e+02 3.38658e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61850e+04 -2.50652e+03 -2.59191e+05 6.26341e+02 -1.44268e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55702e+04 -8.86981e+04 4.58677e+05 2.97444e+02 -3.45432e+01 Constr. rmsd 3.04203e-06 DD step 14324999 vol min/aver 0.292 load imb.: force 10.8% pme mesh/force 1.081 Step Time 14325000 28650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70888e+03 2.46175e+04 1.77898e+04 1.53550e+02 3.39218e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63083e+04 -2.67736e+03 -2.59073e+05 6.38203e+02 -1.44142e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48157e+04 -8.93261e+04 4.58601e+05 2.93405e+02 -4.42386e+02 Constr. rmsd 2.99241e-06 DD step 14325999 vol min/aver 0.302 load imb.: force 11.6% pme mesh/force 1.067 Step Time 14326000 28652.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56759e+03 2.45846e+04 1.79334e+04 1.94155e+02 3.36501e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61061e+04 -2.74249e+03 -2.59202e+05 6.21974e+02 -1.44572e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43256e+04 -9.02463e+04 4.58662e+05 2.90782e+02 1.93215e+02 Constr. rmsd 2.89884e-06 DD step 14326999 vol min/aver 0.303 load imb.: force 9.1% pme mesh/force 1.078 Step Time 14327000 28654.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52988e+03 2.43164e+04 1.77997e+04 1.66766e+02 3.51432e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60470e+04 -2.32619e+03 -2.59408e+05 6.19426e+02 -1.44741e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55614e+04 -8.91796e+04 4.58635e+05 2.97396e+02 8.40319e+01 Constr. rmsd 3.00423e-06 DD step 14327999 vol min/aver 0.300 load imb.: force 9.7% pme mesh/force 1.100 Step Time 14328000 28656.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57268e+03 2.43599e+04 1.80022e+04 2.01834e+02 3.33237e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59180e+04 -2.47269e+03 -2.58884e+05 6.31533e+02 -1.44338e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52498e+04 -8.90881e+04 4.58478e+05 2.95729e+02 -7.09799e+02 Constr. rmsd 3.02070e-06 DD step 14328999 vol min/aver 0.286 load imb.: force 11.7% pme mesh/force 1.102 Step Time 14329000 28658.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65306e+03 2.46055e+04 1.79250e+04 1.91067e+02 3.36116e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61404e+04 -2.45297e+03 -2.59135e+05 5.79577e+02 -1.44132e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50670e+04 -8.90654e+04 4.58697e+05 2.94750e+02 -4.27106e+02 Constr. rmsd 2.88243e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14329999 vol min/aver 0.279! load imb.: force 10.5% pme mesh/force 1.067 Step Time 14330000 28660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48167e+03 2.43707e+04 1.79216e+04 1.75845e+02 3.41748e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60655e+04 -2.57914e+03 -2.58881e+05 6.26733e+02 -1.44400e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50937e+04 -8.93066e+04 4.58774e+05 2.94893e+02 -4.41938e+02 Constr. rmsd 2.98310e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 14330999 vol min/aver 0.286! load imb.: force 11.0% pme mesh/force 1.111 Step Time 14331000 28662.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63957e+03 2.45063e+04 1.77886e+04 1.79448e+02 3.38029e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60204e+04 -2.53280e+03 -2.58086e+05 6.03424e+02 -1.43501e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63120e+04 -8.71890e+04 4.58549e+05 3.01414e+02 -7.26139e+00 Constr. rmsd 3.06143e-06 DD step 14331999 vol min/aver 0.280 load imb.: force 10.3% pme mesh/force 1.112 Step Time 14332000 28664.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33364e+03 2.44385e+04 1.77571e+04 1.64017e+02 3.50137e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59362e+04 -1.91113e+03 -2.58857e+05 6.01018e+02 -1.44036e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50723e+04 -8.89636e+04 4.58655e+05 2.94778e+02 7.05250e+02 Constr. rmsd 3.01462e-06 DD step 14332999 vol min/aver 0.265 load imb.: force 8.5% pme mesh/force 1.091 Step Time 14333000 28666.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56524e+03 2.42787e+04 1.78626e+04 1.81350e+02 3.43372e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59292e+04 -1.39000e+03 -2.60342e+05 5.95686e+02 -1.44886e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47716e+04 -9.01143e+04 4.58938e+05 2.93169e+02 1.60083e+01 Constr. rmsd 2.92889e-06 DD step 14333999 vol min/aver 0.257 load imb.: force 10.7% pme mesh/force 1.094 Step Time 14334000 28668.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41139e+03 2.41817e+04 1.79228e+04 2.03934e+02 3.52279e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60847e+04 -2.58677e+03 -2.59447e+05 6.26354e+02 -1.45080e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48734e+04 -9.02070e+04 4.58868e+05 2.93714e+02 2.68902e+02 Constr. rmsd 3.02750e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14334999 vol min/aver 0.253! load imb.: force 9.9% pme mesh/force 1.085 Step Time 14335000 28670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41267e+03 2.42308e+04 1.79391e+04 1.83882e+02 3.45671e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60067e+04 -2.08774e+03 -2.59824e+05 6.09631e+02 -1.45072e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52455e+04 -8.98263e+04 4.58852e+05 2.95706e+02 4.12039e+01 Constr. rmsd 3.09906e-06 DD step 14335999 vol min/aver 0.257 load imb.: force 12.0% pme mesh/force 1.076 Step Time 14336000 28672.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45293e+03 2.47619e+04 1.79169e+04 2.11525e+02 3.44779e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59260e+04 -2.71005e+03 -2.58406e+05 5.95775e+02 -1.43803e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52139e+04 -8.85890e+04 4.58787e+05 2.95537e+02 -8.42193e+01 Constr. rmsd 3.00836e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14336999 vol min/aver 0.264! load imb.: force 12.9% pme mesh/force 1.054 Step Time 14337000 28674.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53569e+03 2.44908e+04 1.79125e+04 1.87445e+02 3.52174e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60252e+04 -2.36085e+03 -2.58669e+05 6.06078e+02 -1.43750e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55899e+04 -8.81601e+04 4.59027e+05 2.97549e+02 7.99906e+01 Constr. rmsd 3.11740e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 14337999 vol min/aver 0.262! load imb.: force 10.6% pme mesh/force 1.073 Step Time 14338000 28676.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56086e+03 2.45518e+04 1.81226e+04 2.19379e+02 3.41878e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61869e+04 -1.92515e+03 -2.59880e+05 6.38742e+02 -1.44106e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55990e+04 -8.85075e+04 4.59036e+05 2.97598e+02 9.32662e+01 Constr. rmsd 3.06364e-06 DD step 14338999 vol min/aver 0.276 load imb.: force 26.9% pme mesh/force 1.019 Step Time 14339000 28678.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45314e+03 2.45090e+04 1.77640e+04 1.58296e+02 3.42876e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61581e+04 -1.91954e+03 -2.59392e+05 6.19966e+02 -1.44221e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55730e+04 -8.86475e+04 4.59058e+05 2.97459e+02 1.60724e+02 Constr. rmsd 3.00928e-06 DD step 14339999 vol min/aver 0.305 load imb.: force 11.2% pme mesh/force 1.094 Step Time 14340000 28680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42382e+03 2.41035e+04 1.80277e+04 1.72046e+02 3.48161e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63740e+04 -2.12719e+03 -2.58678e+05 5.95173e+02 -1.43628e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56267e+04 -8.80012e+04 4.59041e+05 2.97746e+02 4.49360e+02 Constr. rmsd 3.07513e-06 DD step 14340999 vol min/aver 0.312 load imb.: force 10.4% pme mesh/force 1.076 Step Time 14341000 28682.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52333e+03 2.48449e+04 1.80441e+04 2.07302e+02 3.36265e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59723e+04 -2.46411e+03 -2.57993e+05 6.30111e+02 -1.42872e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53898e+04 -8.74824e+04 4.59149e+05 2.96478e+02 -2.39738e+02 Constr. rmsd 2.91628e-06 DD step 14341999 vol min/aver 0.308 load imb.: force 10.3% pme mesh/force 1.071 Step Time 14342000 28684.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37239e+03 2.45219e+04 1.79828e+04 2.03743e+02 3.44077e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60126e+04 -2.28001e+03 -2.59065e+05 5.93781e+02 -1.44217e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56729e+04 -8.85444e+04 4.59157e+05 2.97993e+02 5.17440e+02 Constr. rmsd 2.92298e-06 DD step 14342999 vol min/aver 0.310 load imb.: force 11.0% pme mesh/force 1.049 Step Time 14343000 28686.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40866e+03 2.44338e+04 1.78533e+04 1.99755e+02 3.42675e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63237e+04 -2.80824e+03 -2.58743e+05 6.08269e+02 -1.44297e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57862e+04 -8.85105e+04 4.59206e+05 2.98600e+02 -2.48502e+02 Constr. rmsd 3.16779e-06 DD step 14343999 vol min/aver 0.302 load imb.: force 10.7% pme mesh/force 1.051 Step Time 14344000 28688.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69912e+03 2.46534e+04 1.79947e+04 1.98479e+02 3.50398e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62055e+04 -2.29832e+03 -2.58555e+05 6.29224e+02 -1.42969e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55244e+04 -8.74449e+04 4.59092e+05 2.97198e+02 1.05874e+02 Constr. rmsd 2.98135e-06 DD step 14344999 vol min/aver 0.292 load imb.: force 11.9% pme mesh/force 1.038 Step Time 14345000 28690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28566e+03 2.44080e+04 1.81074e+04 1.75169e+02 3.55345e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62902e+04 -2.21380e+03 -2.58945e+05 6.58989e+02 -1.43680e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64865e+04 -8.71934e+04 4.59161e+05 3.02348e+02 2.50013e+02 Constr. rmsd 3.28160e-06 DD step 14345999 vol min/aver 0.319 load imb.: force 9.3% pme mesh/force 1.062 Step Time 14346000 28692.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43184e+03 2.44158e+04 1.80727e+04 1.83642e+02 3.44849e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59373e+04 -2.63481e+03 -2.58439e+05 6.27804e+02 -1.43956e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52613e+04 -8.86947e+04 4.59190e+05 2.95790e+02 -1.28298e+02 Constr. rmsd 3.02780e-06 DD step 14346999 vol min/aver 0.305 load imb.: force 9.4% pme mesh/force 1.077 Step Time 14347000 28694.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55790e+03 2.43518e+04 1.79921e+04 1.55290e+02 3.36596e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62396e+04 -2.28523e+03 -2.58993e+05 6.00716e+02 -1.44015e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51675e+04 -8.88471e+04 4.59291e+05 2.95288e+02 1.98673e+02 Constr. rmsd 2.91310e-06 DD step 14347999 vol min/aver 0.292 load imb.: force 10.6% pme mesh/force 1.081 Step Time 14348000 28696.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54955e+03 2.42024e+04 1.81015e+04 1.91156e+02 3.50151e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61483e+04 -2.69979e+03 -2.58431e+05 6.62900e+02 -1.43773e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51610e+04 -8.86123e+04 4.59408e+05 2.95253e+02 -4.64402e+01 Constr. rmsd 2.86528e-06 DD step 14348999 vol min/aver 0.285 load imb.: force 11.2% pme mesh/force 1.098 Step Time 14349000 28698.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52969e+03 2.45247e+04 1.78052e+04 1.82834e+02 3.38963e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59225e+04 -1.85173e+03 -2.59431e+05 6.42078e+02 -1.44286e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51450e+04 -8.91411e+04 4.59408e+05 2.95168e+02 1.17421e+02 Constr. rmsd 2.92306e-06 DD step 14349999 vol min/aver 0.310 load imb.: force 10.9% pme mesh/force 1.059 Step Time 14350000 28700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58921e+03 2.45615e+04 1.79180e+04 2.03324e+02 3.37245e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63972e+04 -2.77306e+03 -2.58357e+05 6.53363e+02 -1.43435e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49950e+04 -8.84403e+04 4.59462e+05 2.94365e+02 -6.89824e+02 Constr. rmsd 2.93998e-06 DD step 14350999 vol min/aver 0.314 load imb.: force 10.6% pme mesh/force 1.114 Step Time 14351000 28702.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52988e+03 2.43478e+04 1.78576e+04 1.89968e+02 3.48479e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61061e+04 -3.03627e+03 -2.57763e+05 6.53116e+02 -1.43630e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59369e+04 -8.76934e+04 4.59474e+05 2.99407e+02 -4.80012e+02 Constr. rmsd 2.89183e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14351999 vol min/aver 0.318! load imb.: force 10.9% pme mesh/force 1.107 Step Time 14352000 28704.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57541e+03 2.45936e+04 1.80538e+04 1.64389e+02 3.56533e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59829e+04 -2.26732e+03 -2.58768e+05 6.04468e+02 -1.43495e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54786e+04 -8.80169e+04 4.59499e+05 2.96953e+02 2.09853e+01 Constr. rmsd 2.99961e-06 DD step 14352999 vol min/aver 0.314 load imb.: force 9.2% pme mesh/force 1.093 Step Time 14353000 28706.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35394e+03 2.44078e+04 1.78907e+04 1.73757e+02 3.44427e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61021e+04 -2.26323e+03 -2.59520e+05 6.29686e+02 -1.44781e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52049e+04 -8.95761e+04 4.59446e+05 2.95488e+02 -4.90618e+02 Constr. rmsd 2.96981e-06 DD step 14353999 vol min/aver 0.307 load imb.: force 9.7% pme mesh/force 1.076 Step Time 14354000 28708.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44914e+03 2.37676e+04 1.79763e+04 1.92226e+02 3.48098e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62532e+04 -1.57085e+03 -2.60598e+05 5.89724e+02 -1.45459e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49449e+04 -9.05144e+04 4.59576e+05 2.94097e+02 1.78156e+02 Constr. rmsd 2.95010e-06 DD step 14354999 vol min/aver 0.312 load imb.: force 8.9% pme mesh/force 1.106 Step Time 14355000 28710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71041e+03 2.43118e+04 1.79246e+04 2.03205e+02 3.43422e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64399e+04 -2.45081e+03 -2.59230e+05 6.05220e+02 -1.44051e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43219e+04 -8.97294e+04 4.59692e+05 2.90762e+02 1.15576e+02 Constr. rmsd 3.05882e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14355999 vol min/aver 0.312! load imb.: force 11.6% pme mesh/force 1.091 Step Time 14356000 28712.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56125e+03 2.42585e+04 1.79786e+04 2.17777e+02 3.50541e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61876e+04 -2.40640e+03 -2.59810e+05 6.19455e+02 -1.44887e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57275e+04 -8.91600e+04 4.59633e+05 2.98285e+02 -2.29513e+02 Constr. rmsd 3.07245e-06 DD step 14356999 vol min/aver 0.295 load imb.: force 10.0% pme mesh/force 1.134 Step Time 14357000 28714.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47437e+03 2.43263e+04 1.78043e+04 1.60475e+02 3.46280e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63887e+04 -2.33787e+03 -2.59147e+05 6.24799e+02 -1.44243e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52874e+04 -8.89554e+04 4.59617e+05 2.95930e+02 -1.60401e+01 Constr. rmsd 2.95551e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14357999 vol min/aver 0.309! load imb.: force 10.8% pme mesh/force 1.092 Step Time 14358000 28716.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28867e+03 2.45122e+04 1.79396e+04 2.17891e+02 3.44015e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60189e+04 -1.84922e+03 -2.59016e+05 5.95665e+02 -1.43852e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56207e+04 -8.82312e+04 4.59694e+05 2.97714e+02 1.62041e+02 Constr. rmsd 2.97298e-06 DD step 14358999 vol min/aver 0.326 load imb.: force 10.1% pme mesh/force 1.071 Step Time 14359000 28718.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45008e+03 2.42192e+04 1.79803e+04 2.45987e+02 3.55664e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60679e+04 -2.40058e+03 -2.58661e+05 6.17308e+02 -1.43924e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50244e+04 -8.88996e+04 4.59735e+05 2.94522e+02 3.82813e+02 Constr. rmsd 3.06881e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14359999 vol min/aver 0.325! load imb.: force 10.2% pme mesh/force 1.096 Step Time 14360000 28720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41024e+03 2.39022e+04 1.80328e+04 1.92385e+02 3.49198e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60676e+04 -2.38258e+03 -2.58973e+05 6.52304e+02 -1.44606e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45926e+04 -9.00138e+04 4.59808e+05 2.92211e+02 3.17275e+02 Constr. rmsd 3.00163e-06 DD step 14360999 vol min/aver 0.311 load imb.: force 9.1% pme mesh/force 1.072 Step Time 14361000 28722.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52944e+03 2.43838e+04 1.77414e+04 1.93477e+02 3.34090e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60981e+04 -1.81172e+03 -2.60167e+05 6.28880e+02 -1.45062e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46084e+04 -9.04540e+04 4.59765e+05 2.92296e+02 -2.71428e+02 Constr. rmsd 3.01318e-06 DD step 14361999 vol min/aver 0.320 load imb.: force 11.6% pme mesh/force 1.069 Step Time 14362000 28724.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57283e+03 2.41215e+04 1.79195e+04 2.12910e+02 3.39768e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59022e+04 -2.23034e+03 -2.58466e+05 5.84288e+02 -1.43985e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50784e+04 -8.89071e+04 4.59754e+05 2.94811e+02 -1.21448e+02 Constr. rmsd 2.98807e-06 DD step 14362999 vol min/aver 0.329 load imb.: force 13.3% pme mesh/force 1.080 Step Time 14363000 28726.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32216e+03 2.43877e+04 1.79705e+04 2.10546e+02 3.47782e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57510e+04 -2.06651e+03 -2.59382e+05 6.31276e+02 -1.44698e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49781e+04 -8.97195e+04 4.59893e+05 2.94274e+02 4.40646e+01 Constr. rmsd 3.04343e-06 DD step 14363999 vol min/aver 0.315 load imb.: force 8.8% pme mesh/force 1.084 Step Time 14364000 28728.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34679e+03 2.45266e+04 1.80059e+04 1.68745e+02 3.31936e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59141e+04 -1.66136e+03 -2.59536e+05 6.59057e+02 -1.44257e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50838e+04 -8.91730e+04 4.59803e+05 2.94840e+02 -3.22790e+02 Constr. rmsd 2.96907e-06 DD step 14364999 vol min/aver 0.326 load imb.: force 8.1% pme mesh/force 1.124 Step Time 14365000 28730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47897e+03 2.40090e+04 1.78663e+04 1.88777e+02 3.41438e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59095e+04 -2.34048e+03 -2.59655e+05 5.98098e+02 -1.45531e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48236e+04 -9.07070e+04 4.59940e+05 2.93447e+02 -6.93549e+01 Constr. rmsd 2.90658e-06 DD step 14365999 vol min/aver 0.314 load imb.: force 8.8% pme mesh/force 1.100 Step Time 14366000 28732.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53923e+03 2.45091e+04 1.77978e+04 1.81782e+02 3.43445e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58765e+04 -2.26158e+03 -2.59197e+05 6.56261e+02 -1.44463e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50403e+04 -8.94230e+04 4.59971e+05 2.94607e+02 -7.68003e+01 Constr. rmsd 2.94928e-06 DD step 14366999 vol min/aver 0.327 load imb.: force 10.3% pme mesh/force 1.101 Step Time 14367000 28734.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36930e+03 2.43068e+04 1.78755e+04 2.28185e+02 3.37138e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59740e+04 -2.31270e+03 -2.58724e+05 6.40051e+02 -1.44271e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55527e+04 -8.87187e+04 4.60012e+05 2.97350e+02 -6.12802e-01 Constr. rmsd 3.00859e-06 DD step 14367999 vol min/aver 0.311 load imb.: force 9.8% pme mesh/force 1.049 Step Time 14368000 28736.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48752e+03 2.41611e+04 1.79404e+04 1.82896e+02 3.53820e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60319e+04 -2.65523e+03 -2.58953e+05 6.13666e+02 -1.44653e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49437e+04 -8.97091e+04 4.60130e+05 2.94090e+02 1.49280e+02 Constr. rmsd 3.08051e-06 DD step 14368999 vol min/aver 0.307 load imb.: force 9.8% pme mesh/force 1.086 Step Time 14369000 28738.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48443e+03 2.45357e+04 1.82392e+04 1.92672e+02 3.48932e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59143e+04 -2.60429e+03 -2.58534e+05 6.36201e+02 -1.43646e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52178e+04 -8.84282e+04 4.60098e+05 2.95557e+02 -1.94336e+02 Constr. rmsd 3.08175e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14369999 vol min/aver 0.296! load imb.: force 12.9% pme mesh/force 1.104 Step Time 14370000 28740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43704e+03 2.41824e+04 1.80820e+04 1.72779e+02 3.47502e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60251e+04 -2.53662e+03 -2.58710e+05 5.93496e+02 -1.44279e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49030e+04 -8.93761e+04 4.60144e+05 2.93873e+02 -1.56910e+02 Constr. rmsd 3.03929e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14370999 vol min/aver 0.313! load imb.: force 10.0% pme mesh/force 1.070 Step Time 14371000 28742.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39831e+03 2.44071e+04 1.81236e+04 1.93667e+02 3.47434e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57926e+04 -1.76130e+03 -2.59285e+05 6.21555e+02 -1.44035e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57325e+04 -8.83027e+04 4.60251e+05 2.98312e+02 5.40147e+02 Constr. rmsd 2.99433e-06 DD step 14371999 vol min/aver 0.327 load imb.: force 10.7% pme mesh/force 1.078 Step Time 14372000 28744.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45930e+03 2.45400e+04 1.81538e+04 1.88321e+02 3.35747e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56627e+04 -2.75795e+03 -2.58185e+05 6.32273e+02 -1.43949e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51825e+04 -8.87666e+04 4.60267e+05 2.95368e+02 -1.80476e+02 Constr. rmsd 3.11322e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14372999 vol min/aver 0.270! load imb.: force 12.8% pme mesh/force 1.094 Step Time 14373000 28746.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31474e+03 2.41491e+04 1.80215e+04 2.19613e+02 3.44521e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57295e+04 -2.59081e+03 -2.58146e+05 6.50774e+02 -1.44206e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49734e+04 -8.92326e+04 4.60242e+05 2.94249e+02 2.79703e+02 Constr. rmsd 2.95988e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14373999 vol min/aver 0.289! load imb.: force 10.5% pme mesh/force 1.092 Step Time 14374000 28748.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45959e+03 2.47025e+04 1.79422e+04 2.21020e+02 3.34183e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57927e+04 -1.80219e+03 -2.58691e+05 6.16079e+02 -1.43417e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50898e+04 -8.83272e+04 4.60306e+05 2.94872e+02 2.67041e+02 Constr. rmsd 3.00883e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14374999 vol min/aver 0.308! load imb.: force 10.5% pme mesh/force 1.045 Step Time 14375000 28750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45374e+03 2.39216e+04 1.81343e+04 1.62425e+02 3.46446e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61115e+04 -1.31491e+03 -2.60193e+05 6.90223e+02 -1.44569e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59644e+04 -8.86050e+04 4.60497e+05 2.99554e+02 5.97529e+02 Constr. rmsd 3.09328e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14375999 vol min/aver 0.305! load imb.: force 8.9% pme mesh/force 1.068 Step Time 14376000 28752.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41407e+03 2.41272e+04 1.78656e+04 2.26656e+02 3.40440e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59666e+04 -1.84778e+03 -2.60007e+05 6.47839e+02 -1.45202e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50210e+04 -9.01814e+04 4.60549e+05 2.94504e+02 3.38815e+02 Constr. rmsd 2.85996e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14376999 vol min/aver 0.298! load imb.: force 10.2% pme mesh/force 1.095 Step Time 14377000 28754.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30364e+03 2.40549e+04 1.80895e+04 1.64126e+02 3.48945e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59138e+04 -1.59071e+03 -2.60229e+05 6.35370e+02 -1.45169e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51012e+04 -9.00680e+04 4.60667e+05 2.94933e+02 1.74042e+02 Constr. rmsd 3.03671e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14377999 vol min/aver 0.284! load imb.: force 9.7% pme mesh/force 1.114 Step Time 14378000 28756.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52052e+03 2.41864e+04 1.80217e+04 1.80206e+02 3.39980e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57040e+04 -1.77994e+03 -2.59303e+05 6.27529e+02 -1.44443e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51981e+04 -8.92444e+04 4.60822e+05 2.95452e+02 2.22387e+02 Constr. rmsd 2.95486e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14378999 vol min/aver 0.291! load imb.: force 11.7% pme mesh/force 1.092 Step Time 14379000 28758.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41672e+03 2.42003e+04 1.79400e+04 1.63804e+02 3.49878e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61274e+04 -2.71861e+03 -2.58832e+05 6.20550e+02 -1.44583e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45470e+04 -9.00359e+04 4.60748e+05 2.91967e+02 1.62155e+02 Constr. rmsd 2.96465e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14379999 vol min/aver 0.307! load imb.: force 10.7% pme mesh/force 1.089 Step Time 14380000 28760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44793e+03 2.40687e+04 1.80118e+04 1.60888e+02 3.46475e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60821e+04 -2.59782e+03 -2.59456e+05 6.05925e+02 -1.45212e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52264e+04 -8.99854e+04 4.60621e+05 2.95604e+02 -6.28013e+02 Constr. rmsd 2.98256e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14380999 vol min/aver 0.320! load imb.: force 13.2% pme mesh/force 1.075 Step Time 14381000 28762.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25323e+03 2.42560e+04 1.81074e+04 1.99704e+02 3.47548e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57928e+04 -3.01418e+03 -2.58407e+05 6.22260e+02 -1.44715e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51967e+04 -8.95180e+04 4.60578e+05 2.95444e+02 -1.83926e+01 Constr. rmsd 3.06738e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14381999 vol min/aver 0.321! load imb.: force 10.0% pme mesh/force 1.066 Step Time 14382000 28764.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39877e+03 2.44786e+04 1.79283e+04 1.79848e+02 3.45668e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61377e+04 -2.64395e+03 -2.59063e+05 6.21976e+02 -1.44505e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50416e+04 -8.94630e+04 4.60841e+05 2.94614e+02 2.66640e+02 Constr. rmsd 2.89593e-06 DD step 14382999 vol min/aver 0.313 load imb.: force 11.8% pme mesh/force 1.082 Step Time 14383000 28766.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67725e+03 2.44417e+04 1.79050e+04 1.60276e+02 3.40621e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61338e+04 -2.47807e+03 -2.58992e+05 6.14452e+02 -1.44132e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59063e+04 -8.82257e+04 4.60963e+05 2.99243e+02 7.00185e+00 Constr. rmsd 3.13102e-06 DD step 14383999 vol min/aver 0.314 load imb.: force 8.9% pme mesh/force 1.095 Step Time 14384000 28768.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46477e+03 2.44121e+04 1.80570e+04 1.75004e+02 3.39484e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59885e+04 -2.89218e+03 -2.58552e+05 6.04109e+02 -1.44348e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50410e+04 -8.93071e+04 4.60881e+05 2.94611e+02 -1.29723e+02 Constr. rmsd 2.92667e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14384999 vol min/aver 0.326! load imb.: force 10.2% pme mesh/force 1.117 Step Time 14385000 28770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48768e+03 2.42860e+04 1.79659e+04 2.05247e+02 3.34014e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60882e+04 -2.49513e+03 -2.59249e+05 5.98020e+02 -1.44773e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53089e+04 -8.94645e+04 4.60744e+05 2.96045e+02 -2.41621e+02 Constr. rmsd 2.95195e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14385999 vol min/aver 0.343! load imb.: force 14.6% pme mesh/force 1.088 Step Time 14386000 28772.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.75787e+03 2.41154e+04 1.78963e+04 1.93827e+02 3.47377e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61687e+04 -2.73775e+03 -2.58546e+05 5.99938e+02 -1.44078e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53392e+04 -8.87386e+04 4.60782e+05 2.96207e+02 -1.41536e+02 Constr. rmsd 2.91169e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14386999 vol min/aver 0.343! load imb.: force 12.0% pme mesh/force 1.076 Step Time 14387000 28774.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40007e+03 2.43558e+04 1.79942e+04 1.92720e+02 3.49662e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61132e+04 -2.39269e+03 -2.59000e+05 6.58307e+02 -1.44181e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59902e+04 -8.81913e+04 4.60747e+05 2.99692e+02 3.44217e+02 Constr. rmsd 3.20995e-06 DD step 14387999 vol min/aver 0.327 load imb.: force 11.7% pme mesh/force 1.087 Step Time 14388000 28776.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61772e+03 2.45529e+04 1.81925e+04 1.72237e+02 3.37732e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61232e+04 -2.99511e+03 -2.58162e+05 6.18125e+02 -1.43504e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60239e+04 -8.74797e+04 4.60905e+05 2.99872e+02 -4.03876e+02 Constr. rmsd 3.22597e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14388999 vol min/aver 0.320! load imb.: force 8.1% pme mesh/force 1.120 Step Time 14389000 28778.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42348e+03 2.40346e+04 1.79438e+04 1.59775e+02 3.46582e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62217e+04 -2.81441e+03 -2.58203e+05 5.97579e+02 -1.44171e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46121e+04 -8.95591e+04 4.60855e+05 2.92315e+02 -2.32295e+01 Constr. rmsd 2.97640e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14389999 vol min/aver 0.317! load imb.: force 12.5% pme mesh/force 1.096 Step Time 14390000 28780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46765e+03 2.42543e+04 1.80160e+04 1.98192e+02 3.37896e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62016e+04 -2.53974e+03 -2.58117e+05 6.03401e+02 -1.43537e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49364e+04 -8.86003e+04 4.60860e+05 2.94051e+02 1.40684e+02 Constr. rmsd 3.00413e-06 DD step 14390999 vol min/aver 0.325 load imb.: force 9.3% pme mesh/force 1.121 Step Time 14391000 28782.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53390e+03 2.45484e+04 1.79979e+04 1.89180e+02 3.40513e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62268e+04 -2.08773e+03 -2.58834e+05 6.41195e+02 -1.43379e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48761e+04 -8.85031e+04 4.60935e+05 2.93728e+02 3.26704e+02 Constr. rmsd 2.97183e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14391999 vol min/aver 0.319! load imb.: force 10.4% pme mesh/force 1.067 Step Time 14392000 28784.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32246e+03 2.45339e+04 1.79145e+04 1.75732e+02 3.39207e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62598e+04 -3.19717e+03 -2.57432e+05 6.94761e+02 -1.43336e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49657e+04 -8.83706e+04 4.61000e+05 2.94208e+02 -2.43394e+02 Constr. rmsd 3.03109e-06 DD step 14392999 vol min/aver 0.318 load imb.: force 20.5% pme mesh/force 1.043 Step Time 14393000 28786.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54268e+03 2.44010e+04 1.79941e+04 1.65914e+02 3.40116e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59861e+04 -2.63462e+03 -2.58169e+05 6.45439e+02 -1.43668e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61553e+04 -8.75125e+04 4.61026e+05 3.00576e+02 1.71248e+02 Constr. rmsd 2.96470e-06 DD step 14393999 vol min/aver 0.327 load imb.: force 15.3% pme mesh/force 1.081 Step Time 14394000 28788.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42928e+03 2.41945e+04 1.80808e+04 1.55125e+02 3.48419e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60107e+04 -2.14188e+03 -2.58936e+05 6.44275e+02 -1.44079e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56910e+04 -8.83883e+04 4.61182e+05 2.98090e+02 2.81503e+02 Constr. rmsd 3.02450e-06 DD step 14394999 vol min/aver 0.331 load imb.: force 8.9% pme mesh/force 1.072 Step Time 14395000 28790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62689e+03 2.45483e+04 1.80640e+04 1.80452e+02 3.27224e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58724e+04 -2.62325e+03 -2.58463e+05 6.08233e+02 -1.43913e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52805e+04 -8.86329e+04 4.61011e+05 2.95893e+02 -5.16754e+02 Constr. rmsd 2.89132e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14395999 vol min/aver 0.323! load imb.: force 14.2% pme mesh/force 1.065 Step Time 14396000 28792.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51140e+03 2.44891e+04 1.80796e+04 1.95621e+02 3.44488e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61522e+04 -2.64749e+03 -2.57908e+05 6.45233e+02 -1.43037e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53074e+04 -8.77299e+04 4.61113e+05 2.96037e+02 2.08892e+02 Constr. rmsd 3.02489e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14396999 vol min/aver 0.326! load imb.: force 8.4% pme mesh/force 1.097 Step Time 14397000 28794.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35958e+03 2.42737e+04 1.80382e+04 2.14134e+02 3.51604e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62896e+04 -2.55012e+03 -2.58684e+05 6.14125e+02 -1.43929e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50210e+04 -8.89076e+04 4.61104e+05 2.94504e+02 8.76963e+01 Constr. rmsd 2.99121e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14397999 vol min/aver 0.323! load imb.: force 10.3% pme mesh/force 1.105 Step Time 14398000 28796.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68407e+03 2.41919e+04 1.78584e+04 1.79354e+02 3.41094e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62972e+04 -1.97943e+03 -2.59621e+05 6.47378e+02 -1.44331e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54091e+04 -8.89219e+04 4.61236e+05 2.96581e+02 4.92277e+02 Constr. rmsd 2.96552e-06 DD step 14398999 vol min/aver 0.327 load imb.: force 10.7% pme mesh/force 1.119 Step Time 14399000 28798.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38168e+03 2.38676e+04 1.82255e+04 1.48180e+02 3.42259e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62171e+04 -1.99571e+03 -2.59918e+05 6.22706e+02 -1.45029e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50169e+04 -9.00119e+04 4.61250e+05 2.94482e+02 -5.28785e+01 Constr. rmsd 2.94748e-06 DD step 14399999 vol min/aver 0.321 load imb.: force 10.6% pme mesh/force 1.095 Step Time 14400000 28800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50843e+03 2.42032e+04 1.80032e+04 1.73645e+02 3.40067e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60590e+04 -2.29221e+03 -2.59173e+05 6.36759e+02 -1.44481e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49944e+04 -8.94864e+04 4.61223e+05 2.94361e+02 -1.53442e+02 Constr. rmsd 2.97523e-06 DD step 14400999 vol min/aver 0.339 load imb.: force 9.5% pme mesh/force 1.115 Step Time 14401000 28802.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47836e+03 2.40346e+04 1.82251e+04 1.75593e+02 3.45696e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62984e+04 -1.87971e+03 -2.59440e+05 6.49632e+02 -1.44001e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45724e+04 -8.94285e+04 4.61534e+05 2.92103e+02 1.13091e+02 Constr. rmsd 3.10689e-06 DD step 14401999 vol min/aver 0.336 load imb.: force 8.6% pme mesh/force 1.084 Step Time 14402000 28804.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65207e+03 2.45041e+04 1.79016e+04 1.85045e+02 3.32377e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60922e+04 -1.68731e+03 -2.59915e+05 6.49752e+02 -1.44294e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51504e+04 -8.91432e+04 4.61591e+05 2.95197e+02 -6.40918e+01 Constr. rmsd 3.03947e-06 DD step 14402999 vol min/aver 0.317 load imb.: force 12.4% pme mesh/force 1.087 Step Time 14403000 28806.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35390e+03 2.43324e+04 1.79595e+04 1.81154e+02 3.39856e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61617e+04 -1.86334e+03 -2.60116e+05 6.39554e+02 -1.44952e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53759e+04 -8.95764e+04 4.61582e+05 2.96404e+02 2.36323e+02 Constr. rmsd 3.00382e-06 DD step 14403999 vol min/aver 0.326 load imb.: force 13.2% pme mesh/force 1.071 Step Time 14404000 28808.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58191e+03 2.43189e+04 1.78113e+04 1.65782e+02 3.40652e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59801e+04 -2.27256e+03 -2.59272e+05 6.76608e+02 -1.44604e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54548e+04 -8.91489e+04 4.61669e+05 2.96826e+02 -1.35745e+02 Constr. rmsd 3.04596e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14404999 vol min/aver 0.301! load imb.: force 10.0% pme mesh/force 1.091 Step Time 14405000 28810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43671e+03 2.43023e+04 1.79088e+04 1.75033e+02 3.42743e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58696e+04 -2.33179e+03 -2.59614e+05 5.84777e+02 -1.45241e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48266e+04 -9.04146e+04 4.61705e+05 2.93464e+02 -1.28944e+02 Constr. rmsd 3.01817e-06 DD step 14405999 vol min/aver 0.316 load imb.: force 11.2% pme mesh/force 1.086 Step Time 14406000 28812.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44592e+03 2.43975e+04 1.79278e+04 1.86870e+02 3.39297e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59321e+04 -1.58340e+03 -2.59917e+05 6.26849e+02 -1.44590e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51108e+04 -8.94795e+04 4.61716e+05 2.94985e+02 5.35946e+02 Constr. rmsd 3.12293e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14406999 vol min/aver 0.330! load imb.: force 9.2% pme mesh/force 1.112 Step Time 14407000 28814.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45797e+03 2.40968e+04 1.79290e+04 1.65368e+02 3.48411e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59593e+04 -2.03290e+03 -2.60212e+05 6.03009e+02 -1.45550e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58262e+04 -8.97234e+04 4.61747e+05 2.98814e+02 7.61767e+01 Constr. rmsd 3.08331e-06 DD step 14407999 vol min/aver 0.312 load imb.: force 13.6% pme mesh/force 1.078 Step Time 14408000 28816.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34171e+03 2.42072e+04 1.79040e+04 1.95136e+02 3.52449e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58182e+04 -1.62294e+03 -2.60039e+05 6.25523e+02 -1.45046e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54392e+04 -8.96068e+04 4.61723e+05 2.96742e+02 4.28882e+02 Constr. rmsd 3.13575e-06 DD step 14408999 vol min/aver 0.329 load imb.: force 11.7% pme mesh/force 1.097 Step Time 14409000 28818.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33549e+03 2.42002e+04 1.79006e+04 2.01784e+02 3.31600e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58119e+04 -1.98810e+03 -2.59917e+05 6.24507e+02 -1.45515e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50315e+04 -9.04832e+04 4.61701e+05 2.94560e+02 1.28613e+01 Constr. rmsd 2.99155e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14409999 vol min/aver 0.340! load imb.: force 10.1% pme mesh/force 1.109 Step Time 14410000 28820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23369e+03 2.40132e+04 1.77315e+04 2.08076e+02 3.45166e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61758e+04 -1.59276e+03 -2.60248e+05 6.93627e+02 -1.45333e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55807e+04 -8.97522e+04 4.61639e+05 2.97500e+02 3.81592e+02 Constr. rmsd 2.89957e-06 DD step 14410999 vol min/aver 0.326 load imb.: force 12.8% pme mesh/force 1.103 Step Time 14411000 28822.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28077e+03 2.42820e+04 1.80818e+04 2.30699e+02 3.43973e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58767e+04 -2.31430e+03 -2.59704e+05 6.17814e+02 -1.45208e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45222e+04 -9.06862e+04 4.61721e+05 2.91834e+02 -2.12289e+02 Constr. rmsd 3.01056e-06 DD step 14411999 vol min/aver 0.325 load imb.: force 12.2% pme mesh/force 1.100 Step Time 14412000 28824.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42627e+03 2.48208e+04 1.77951e+04 1.78281e+02 3.41894e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61079e+04 -2.06791e+03 -2.59038e+05 6.14317e+02 -1.43744e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47039e+04 -8.90400e+04 4.61755e+05 2.92806e+02 -1.66708e+02 Constr. rmsd 3.06062e-06 DD step 14412999 vol min/aver 0.335 load imb.: force 10.6% pme mesh/force 1.130 Step Time 14413000 28826.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63227e+03 2.45525e+04 1.80461e+04 2.11528e+02 3.42214e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58785e+04 -1.84093e+03 -2.59223e+05 6.16054e+02 -1.43705e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55600e+04 -8.81450e+04 4.61793e+05 2.97389e+02 -9.27635e+01 Constr. rmsd 3.06394e-06 DD step 14413999 vol min/aver 0.329 load imb.: force 9.1% pme mesh/force 1.108 Step Time 14414000 28828.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71145e+03 2.45367e+04 1.81598e+04 1.77418e+02 3.49001e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59201e+04 -2.34914e+03 -2.58283e+05 6.26848e+02 -1.43010e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64968e+04 -8.65133e+04 4.61888e+05 3.02403e+02 4.07291e+01 Constr. rmsd 3.04848e-06 DD step 14414999 vol min/aver 0.331 load imb.: force 8.1% pme mesh/force 1.166 Step Time 14415000 28830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49004e+03 2.40124e+04 1.80605e+04 1.98892e+02 3.53942e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61980e+04 -2.29319e+03 -2.58876e+05 6.57712e+02 -1.44012e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48783e+04 -8.91338e+04 4.61798e+05 2.93740e+02 -4.40373e+02 Constr. rmsd 2.83910e-06 DD step 14415999 vol min/aver 0.314 load imb.: force 8.0% pme mesh/force 1.127 Step Time 14416000 28832.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54741e+03 2.46992e+04 1.81991e+04 1.63651e+02 3.36251e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57392e+04 -1.98715e+03 -2.58820e+05 6.11175e+02 -1.43485e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58721e+04 -8.76126e+04 4.61729e+05 2.99060e+02 1.92758e+01 Constr. rmsd 3.05057e-06 DD step 14416999 vol min/aver 0.317 load imb.: force 9.7% pme mesh/force 1.114 Step Time 14417000 28834.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53359e+03 2.46285e+04 1.79195e+04 2.47052e+02 3.34539e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58900e+04 -2.04496e+03 -2.58664e+05 6.79131e+02 -1.43466e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57108e+04 -8.77551e+04 4.61758e+05 2.98196e+02 7.11821e+01 Constr. rmsd 3.05493e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 14417999 vol min/aver 0.332! load imb.: force 9.8% pme mesh/force 1.073 Step Time 14418000 28836.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39933e+03 2.41165e+04 1.79324e+04 1.95716e+02 3.39690e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59036e+04 -2.57722e+03 -2.58201e+05 6.43025e+02 -1.44191e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57779e+04 -8.84131e+04 4.61911e+05 2.98556e+02 -1.46904e+02 Constr. rmsd 2.99545e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 14418999 vol min/aver 0.321! load imb.: force 10.1% pme mesh/force 1.115 Step Time 14419000 28838.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57435e+03 2.44162e+04 1.79635e+04 2.22441e+02 3.45210e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60898e+04 -1.81350e+03 -2.58813e+05 6.63842e+02 -1.43244e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54941e+04 -8.77499e+04 4.62015e+05 2.97036e+02 -3.60227e+01 Constr. rmsd 3.16189e-06 DD step 14419999 vol min/aver 0.325 load imb.: force 12.6% pme mesh/force 1.111 Step Time 14420000 28840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49444e+03 2.45693e+04 1.80079e+04 2.02430e+02 3.38301e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57731e+04 -1.80844e+03 -2.58648e+05 6.52584e+02 -1.43374e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55330e+04 -8.78406e+04 4.61931e+05 2.97245e+02 3.31062e+02 Constr. rmsd 2.98652e-06 DD step 14420999 vol min/aver 0.342 load imb.: force 8.3% pme mesh/force 1.084 Step Time 14421000 28842.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45114e+03 2.47026e+04 1.79111e+04 2.24589e+02 3.40420e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57539e+04 -1.65396e+03 -2.59379e+05 6.59092e+02 -1.43926e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57016e+04 -8.82245e+04 4.62084e+05 2.98147e+02 3.32332e+01 Constr. rmsd 2.95750e-06 DD step 14421999 vol min/aver 0.328 load imb.: force 11.1% pme mesh/force 1.108 Step Time 14422000 28844.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46564e+03 2.45603e+04 1.79637e+04 1.65559e+02 3.38366e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57634e+04 -1.50380e+03 -2.59360e+05 6.53448e+02 -1.43908e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46631e+04 -8.92451e+04 4.62144e+05 2.92589e+02 4.34474e+01 Constr. rmsd 3.02509e-06 DD step 14422999 vol min/aver 0.325 load imb.: force 9.9% pme mesh/force 1.092 Step Time 14423000 28846.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53808e+03 2.39851e+04 1.78708e+04 1.95732e+02 3.50321e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58711e+04 -1.78872e+03 -2.59575e+05 6.37340e+02 -1.44763e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45787e+04 -9.01839e+04 4.62008e+05 2.92137e+02 -2.74272e+02 Constr. rmsd 2.96183e-06 DD step 14423999 vol min/aver 0.298 load imb.: force 8.6% pme mesh/force 1.086 Step Time 14424000 28848.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33057e+03 2.43990e+04 1.80469e+04 1.73526e+02 3.39341e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57283e+04 -1.77334e+03 -2.59098e+05 6.16928e+02 -1.44182e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47534e+04 -8.94289e+04 4.62172e+05 2.93071e+02 2.59283e+02 Constr. rmsd 3.01673e-06 DD step 14424999 vol min/aver 0.301 load imb.: force 12.5% pme mesh/force 1.078 Step Time 14425000 28850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39174e+03 2.44958e+04 1.80087e+04 1.67964e+02 3.36097e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57616e+04 -2.24419e+03 -2.59063e+05 6.08199e+02 -1.44512e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47401e+04 -8.97724e+04 4.62164e+05 2.93000e+02 -5.51873e+02 Constr. rmsd 2.89274e-06 DD step 14425999 vol min/aver 0.302 load imb.: force 9.8% pme mesh/force 1.079 Step Time 14426000 28852.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41653e+03 2.42698e+04 1.79207e+04 1.81496e+02 3.42020e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61141e+04 -2.03817e+03 -2.59501e+05 6.08397e+02 -1.44608e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50566e+04 -8.95516e+04 4.62408e+05 2.94695e+02 1.11793e+01 Constr. rmsd 3.00537e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14426999 vol min/aver 0.314! load imb.: force 9.0% pme mesh/force 1.109 Step Time 14427000 28854.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50243e+03 2.44053e+04 1.79417e+04 1.66145e+02 3.41167e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59386e+04 -1.95459e+03 -2.59680e+05 6.48460e+02 -1.44620e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49998e+04 -8.96204e+04 4.62385e+05 2.94391e+02 -8.89073e+01 Constr. rmsd 2.85800e-06 DD step 14427999 vol min/aver 0.322 load imb.: force 10.8% pme mesh/force 1.152 Step Time 14428000 28856.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48989e+03 2.44519e+04 1.80944e+04 1.70855e+02 3.51823e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62392e+04 -2.09508e+03 -2.59337e+05 6.00143e+02 -1.43867e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51184e+04 -8.87486e+04 4.62483e+05 2.95026e+02 2.90765e+02 Constr. rmsd 3.03535e-06 DD step 14428999 vol min/aver 0.326 load imb.: force 13.0% pme mesh/force 1.163 Step Time 14429000 28858.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43164e+03 2.42262e+04 1.77750e+04 1.65599e+02 3.37128e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59149e+04 -1.96628e+03 -2.59489e+05 6.10888e+02 -1.44960e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56546e+04 -8.93052e+04 4.62408e+05 2.97896e+02 -1.65566e+01 Constr. rmsd 2.95607e-06 DD step 14429999 vol min/aver 0.300 load imb.: force 9.5% pme mesh/force 1.084 Step Time 14430000 28860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39926e+03 2.40562e+04 1.79154e+04 1.99392e+02 3.54198e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59022e+04 -2.05214e+03 -2.59519e+05 6.57492e+02 -1.44900e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53430e+04 -8.95566e+04 4.62472e+05 2.96227e+02 2.98295e+02 Constr. rmsd 3.10455e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14430999 vol min/aver 0.329! load imb.: force 12.5% pme mesh/force 1.092 Step Time 14431000 28862.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50680e+03 2.45648e+04 1.79038e+04 1.83605e+02 3.40886e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59017e+04 -2.35773e+03 -2.58940e+05 6.41658e+02 -1.44187e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53377e+04 -8.88489e+04 4.62651e+05 2.96199e+02 -5.69906e+01 Constr. rmsd 3.01077e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14431999 vol min/aver 0.337! load imb.: force 9.7% pme mesh/force 1.082 Step Time 14432000 28864.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56837e+03 2.44173e+04 1.78547e+04 2.13748e+02 3.48090e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59866e+04 -1.91469e+03 -2.59629e+05 6.45360e+02 -1.44376e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51249e+04 -8.92512e+04 4.62701e+05 2.95060e+02 1.01430e+02 Constr. rmsd 3.02198e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14432999 vol min/aver 0.340! load imb.: force 11.8% pme mesh/force 1.100 Step Time 14433000 28866.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66745e+03 2.48721e+04 1.79940e+04 1.88539e+02 3.36954e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56304e+04 -2.51519e+03 -2.58743e+05 5.98663e+02 -1.43938e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49362e+04 -8.90015e+04 4.62824e+05 2.94050e+02 9.38019e+01 Constr. rmsd 2.90475e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14433999 vol min/aver 0.331! load imb.: force 9.8% pme mesh/force 1.145 Step Time 14434000 28868.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49089e+03 2.42106e+04 1.78642e+04 1.79116e+02 3.36199e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56533e+04 -2.18774e+03 -2.59864e+05 6.13588e+02 -1.45678e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54976e+04 -9.01808e+04 4.62705e+05 2.97055e+02 -8.35436e+01 Constr. rmsd 3.06306e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14434999 vol min/aver 0.312! load imb.: force 9.3% pme mesh/force 1.152 Step Time 14435000 28870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57800e+03 2.46675e+04 1.78530e+04 2.21348e+02 3.42797e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57460e+04 -2.96167e+03 -2.58510e+05 6.21786e+02 -1.44356e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43744e+04 -8.99814e+04 4.62671e+05 2.91043e+02 -9.50448e+01 Constr. rmsd 2.96482e-06 DD step 14435999 vol min/aver 0.288 load imb.: force 8.8% pme mesh/force 1.101 Step Time 14436000 28872.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68739e+03 2.46470e+04 1.80105e+04 1.97259e+02 3.42281e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57012e+04 -3.30686e+03 -2.58015e+05 6.48095e+02 -1.44007e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47448e+04 -8.92626e+04 4.62699e+05 2.93025e+02 -3.33382e+02 Constr. rmsd 2.91254e-06 DD step 14436999 vol min/aver 0.297 load imb.: force 9.9% pme mesh/force 1.070 Step Time 14437000 28874.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61640e+03 2.41829e+04 1.79342e+04 1.76608e+02 3.46140e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56006e+04 -2.41679e+03 -2.58629e+05 6.04926e+02 -1.44469e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50022e+04 -8.94669e+04 4.62651e+05 2.94403e+02 -8.74943e+01 Constr. rmsd 3.04934e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14437999 vol min/aver 0.260! load imb.: force 9.4% pme mesh/force 1.060 Step Time 14438000 28876.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67234e+03 2.44944e+04 1.79845e+04 1.83987e+02 3.35641e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57475e+04 -2.58397e+03 -2.58534e+05 6.43670e+02 -1.44035e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46842e+04 -8.93511e+04 4.62848e+05 2.92701e+02 -6.67140e+02 Constr. rmsd 2.92002e-06 DD step 14438999 vol min/aver 0.288 load imb.: force 9.5% pme mesh/force 1.099 Step Time 14439000 28878.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45044e+03 2.43960e+04 1.81476e+04 1.86685e+02 3.32141e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58607e+04 -2.57032e+03 -2.58934e+05 6.06212e+02 -1.44536e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55441e+04 -8.89914e+04 4.62834e+05 2.97304e+02 -3.21091e+01 Constr. rmsd 3.01996e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14439999 vol min/aver 0.309! load imb.: force 11.8% pme mesh/force 1.125 Step Time 14440000 28880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43132e+03 2.42915e+04 1.77879e+04 1.99953e+02 3.41459e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59679e+04 -2.68603e+03 -2.59015e+05 6.33182e+02 -1.44974e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57994e+04 -8.91750e+04 4.62948e+05 2.98670e+02 -1.37465e+01 Constr. rmsd 3.10936e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14440999 vol min/aver 0.332! load imb.: force 8.5% pme mesh/force 1.095 Step Time 14441000 28882.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65838e+03 2.47664e+04 1.77926e+04 1.84797e+02 3.42271e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59220e+04 -2.08668e+03 -2.59895e+05 6.18432e+02 -1.44616e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59128e+04 -8.87033e+04 4.63096e+05 2.99278e+02 -6.28950e+01 Constr. rmsd 2.98924e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14441999 vol min/aver 0.321! load imb.: force 12.0% pme mesh/force 1.072 Step Time 14442000 28884.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34564e+03 2.44358e+04 1.80236e+04 1.97183e+02 3.30301e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57163e+04 -2.95036e+03 -2.58389e+05 6.04349e+02 -1.44713e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51261e+04 -8.95870e+04 4.63042e+05 2.95066e+02 -3.71313e+01 Constr. rmsd 3.00625e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14442999 vol min/aver 0.332! load imb.: force 9.1% pme mesh/force 1.121 Step Time 14443000 28886.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52598e+03 2.43529e+04 1.79461e+04 2.02411e+02 3.43021e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58322e+04 -3.14334e+03 -2.58125e+05 6.19771e+02 -1.44359e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55458e+04 -8.88128e+04 4.63140e+05 2.97313e+02 -1.63419e+02 Constr. rmsd 3.08626e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14443999 vol min/aver 0.327! load imb.: force 10.8% pme mesh/force 1.091 Step Time 14444000 28888.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31264e+03 2.43456e+04 1.78608e+04 1.77795e+02 3.40791e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56762e+04 -3.25855e+03 -2.57716e+05 5.93977e+02 -1.44600e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59573e+04 -8.86427e+04 4.63008e+05 2.99516e+02 -9.09091e+01 Constr. rmsd 3.06131e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14444999 vol min/aver 0.329! load imb.: force 11.2% pme mesh/force 1.100 Step Time 14445000 28890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47954e+03 2.44236e+04 1.79162e+04 2.41647e+02 3.44648e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55751e+04 -1.47090e+03 -2.59126e+05 6.41578e+02 -1.43872e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59905e+04 -8.78819e+04 4.63105e+05 2.99693e+02 4.42688e+02 Constr. rmsd 3.08952e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14445999 vol min/aver 0.325! load imb.: force 11.5% pme mesh/force 1.094 Step Time 14446000 28892.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55153e+03 2.43806e+04 1.80416e+04 2.11166e+02 3.45492e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53398e+04 -2.18601e+03 -2.58631e+05 6.45224e+02 -1.44192e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49899e+04 -8.92022e+04 4.63185e+05 2.94337e+02 2.49853e+02 Constr. rmsd 3.04727e-06 DD step 14446999 vol min/aver 0.351 load imb.: force 14.6% pme mesh/force 1.070 Step Time 14447000 28894.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58983e+03 2.40317e+04 1.79472e+04 1.86548e+02 3.43417e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59062e+04 -2.53153e+03 -2.58479e+05 6.35575e+02 -1.44279e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58801e+04 -8.83991e+04 4.63053e+05 2.99102e+02 -2.48585e+02 Constr. rmsd 2.99584e-06 DD step 14447999 vol min/aver 0.309 load imb.: force 12.2% pme mesh/force 1.088 Step Time 14448000 28896.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61148e+03 2.42698e+04 1.81519e+04 2.05488e+02 3.49373e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57659e+04 -1.82687e+03 -2.58804e+05 6.45547e+02 -1.43487e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54990e+04 -8.79879e+04 4.63370e+05 2.97062e+02 -4.89112e+01 Constr. rmsd 3.00432e-06 DD step 14448999 vol min/aver 0.335 load imb.: force 8.6% pme mesh/force 1.116 Step Time 14449000 28898.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57976e+03 2.44101e+04 1.81230e+04 1.85617e+02 3.46260e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55881e+04 -2.67649e+03 -2.58038e+05 6.73779e+02 -1.43692e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53207e+04 -8.83710e+04 4.63315e+05 2.96108e+02 1.23884e+02 Constr. rmsd 3.10728e-06 DD step 14449999 vol min/aver 0.335 load imb.: force 8.2% pme mesh/force 1.129 Step Time 14450000 28900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56381e+03 2.45292e+04 1.80358e+04 1.78991e+02 3.38483e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56590e+04 -2.05555e+03 -2.58724e+05 6.49082e+02 -1.43779e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51743e+04 -8.86043e+04 4.63271e+05 2.95324e+02 -1.51531e+02 Constr. rmsd 2.97766e-06 DD step 14450999 vol min/aver 0.323 load imb.: force 9.8% pme mesh/force 1.089 Step Time 14451000 28902.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65605e+03 2.41010e+04 1.80399e+04 1.80400e+02 3.47182e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59203e+04 -1.99132e+03 -2.59484e+05 5.70574e+02 -1.44536e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52919e+04 -8.92438e+04 4.63368e+05 2.95954e+02 -1.40383e+02 Constr. rmsd 2.95386e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14451999 vol min/aver 0.303! load imb.: force 20.7% pme mesh/force 1.002 Step Time 14452000 28904.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58587e+03 2.41932e+04 1.79071e+04 1.63121e+02 3.47505e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56462e+04 -2.49886e+03 -2.58393e+05 6.09066e+02 -1.44312e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50043e+04 -8.93078e+04 4.63460e+05 2.94415e+02 6.21339e+01 Constr. rmsd 2.99650e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14452999 vol min/aver 0.301! load imb.: force 9.2% pme mesh/force 1.117 Step Time 14453000 28906.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58255e+03 2.44640e+04 1.80433e+04 2.20550e+02 3.43081e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57087e+04 -2.00952e+03 -2.59741e+05 6.13576e+02 -1.44687e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51198e+04 -8.95672e+04 4.63560e+05 2.95033e+02 4.82913e+01 Constr. rmsd 2.94064e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14453999 vol min/aver 0.308! load imb.: force 10.1% pme mesh/force 1.101 Step Time 14454000 28908.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49847e+03 2.46257e+04 1.79314e+04 2.00577e+02 3.46493e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57106e+04 -2.46298e+03 -2.58884e+05 5.89337e+02 -1.44326e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60602e+04 -8.82658e+04 4.63596e+05 3.00067e+02 -5.61294e+00 Constr. rmsd 3.09721e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14454999 vol min/aver 0.304! load imb.: force 10.7% pme mesh/force 1.089 Step Time 14455000 28910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48017e+03 2.43233e+04 1.79780e+04 1.68088e+02 3.52192e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57396e+04 -1.76040e+03 -2.59227e+05 6.59188e+02 -1.44117e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.65475e+04 -8.75694e+04 4.63593e+05 3.02675e+02 4.43546e+02 Constr. rmsd 3.03695e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14455999 vol min/aver 0.304! load imb.: force 10.3% pme mesh/force 1.081 Step Time 14456000 28912.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38941e+03 2.43991e+04 1.80148e+04 1.75376e+02 3.42477e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55562e+04 -2.38906e+03 -2.58212e+05 6.37883e+02 -1.44004e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56853e+04 -8.83183e+04 4.63465e+05 2.98060e+02 -3.51943e+01 Constr. rmsd 2.99591e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14456999 vol min/aver 0.283! load imb.: force 12.8% pme mesh/force 1.085 Step Time 14457000 28914.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56299e+03 2.44693e+04 1.80440e+04 1.98876e+02 3.44694e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57172e+04 -2.85521e+03 -2.58186e+05 6.05193e+02 -1.43996e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55741e+04 -8.84221e+04 4.63451e+05 2.97464e+02 2.23919e+02 Constr. rmsd 2.89199e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14457999 vol min/aver 0.304! load imb.: force 7.9% pme mesh/force 1.094 Step Time 14458000 28916.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45875e+03 2.45104e+04 1.80058e+04 1.94713e+02 3.34972e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55571e+04 -2.15244e+03 -2.58991e+05 6.20842e+02 -1.44446e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56812e+04 -8.87650e+04 4.63517e+05 2.98038e+02 -1.29533e+02 Constr. rmsd 3.12318e-06 DD step 14458999 vol min/aver 0.307 load imb.: force 8.3% pme mesh/force 1.106 Step Time 14459000 28918.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30771e+03 2.43543e+04 1.79132e+04 1.98832e+02 3.31494e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57569e+04 -2.67309e+03 -2.58133e+05 6.37926e+02 -1.44322e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57317e+04 -8.85908e+04 4.63575e+05 2.98308e+02 -2.08655e+02 Constr. rmsd 3.02753e-06 DD step 14459999 vol min/aver 0.309 load imb.: force 10.8% pme mesh/force 1.099 Step Time 14460000 28920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30576e+03 2.43829e+04 1.79595e+04 2.28572e+02 3.34633e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55426e+04 -2.33400e+03 -2.58289e+05 6.19933e+02 -1.44237e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49291e+04 -8.93080e+04 4.63534e+05 2.94012e+02 -7.97743e+00 Constr. rmsd 2.94552e-06 DD step 14460999 vol min/aver 0.324 load imb.: force 11.9% pme mesh/force 1.142 Step Time 14461000 28922.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49421e+03 2.40207e+04 1.80244e+04 1.69570e+02 3.39830e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59130e+04 -3.02192e+03 -2.57802e+05 6.52997e+02 -1.44151e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51399e+04 -8.90108e+04 4.63610e+05 2.95140e+02 -7.68017e+01 Constr. rmsd 3.08273e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 14461999 vol min/aver 0.319! load imb.: force 9.9% pme mesh/force 1.088 Step Time 14462000 28924.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24552e+03 2.45190e+04 1.80442e+04 1.71638e+02 3.39439e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58755e+04 -2.03176e+03 -2.59448e+05 6.23663e+02 -1.44606e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51886e+04 -8.94170e+04 4.63708e+05 2.95401e+02 3.11245e+02 Constr. rmsd 2.94318e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 14462999 vol min/aver 0.309! load imb.: force 9.9% pme mesh/force 1.097 Step Time 14463000 28926.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57085e+03 2.38417e+04 1.78912e+04 1.84743e+02 3.38391e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57042e+04 -2.21850e+03 -2.59145e+05 7.19275e+02 -1.45068e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54405e+04 -8.96271e+04 4.63806e+05 2.96749e+02 -3.91861e+02 Constr. rmsd 2.99622e-06 DD step 14463999 vol min/aver 0.307 load imb.: force 9.5% pme mesh/force 1.087 Step Time 14464000 28928.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56954e+03 2.44553e+04 1.80951e+04 1.48367e+02 3.53374e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62841e+04 -1.83096e+03 -2.60145e+05 6.18040e+02 -1.44271e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59131e+04 -8.83582e+04 4.64031e+05 2.99279e+02 8.85349e+01 Constr. rmsd 3.05873e-06 DD step 14464999 vol min/aver 0.333 load imb.: force 12.0% pme mesh/force 1.095 Step Time 14465000 28930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38921e+03 2.44354e+04 1.80436e+04 2.09645e+02 3.46929e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60491e+04 -2.53419e+03 -2.58542e+05 6.44792e+02 -1.43835e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55483e+04 -8.82869e+04 4.63941e+05 2.97326e+02 -6.12706e+01 Constr. rmsd 3.04901e-06 DD step 14465999 vol min/aver 0.343 load imb.: force 10.0% pme mesh/force 1.105 Step Time 14466000 28932.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68306e+03 2.45398e+04 1.81126e+04 2.41849e+02 3.51601e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60790e+04 -2.60109e+03 -2.58756e+05 6.08425e+02 -1.43576e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54811e+04 -8.80950e+04 4.64027e+05 2.96967e+02 4.06920e+02 Constr. rmsd 2.89822e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 14466999 vol min/aver 0.328! load imb.: force 12.7% pme mesh/force 1.090 Step Time 14467000 28934.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46286e+03 2.48503e+04 1.82063e+04 1.69931e+02 3.38765e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57190e+04 -2.84706e+03 -2.57560e+05 5.81300e+02 -1.43030e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54940e+04 -8.75361e+04 4.63951e+05 2.97036e+02 -2.27826e+01 Constr. rmsd 2.95134e-06 DD step 14467999 vol min/aver 0.340 load imb.: force 10.8% pme mesh/force 1.099 Step Time 14468000 28936.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71607e+03 2.45732e+04 1.79556e+04 1.82558e+02 3.40652e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59620e+04 -2.22809e+03 -2.59124e+05 5.97928e+02 -1.43958e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60376e+04 -8.79204e+04 4.63967e+05 2.99946e+02 5.62974e+01 Constr. rmsd 2.97993e-06 DD step 14468999 vol min/aver 0.322 load imb.: force 9.3% pme mesh/force 1.114 Step Time 14469000 28938.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61661e+03 2.43741e+04 1.78526e+04 1.68866e+02 3.44478e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59558e+04 -1.90177e+03 -2.59384e+05 6.77230e+02 -1.44196e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55922e+04 -8.86040e+04 4.63896e+05 2.97562e+02 -7.24280e+00 Constr. rmsd 3.01595e-06 DD step 14469999 vol min/aver 0.311 load imb.: force 11.6% pme mesh/force 1.095 Step Time 14470000 28940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33426e+03 2.43060e+04 1.79503e+04 1.86289e+02 3.38497e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59219e+04 -2.45066e+03 -2.58541e+05 6.19522e+02 -1.44289e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57580e+04 -8.85307e+04 4.63980e+05 2.98449e+02 1.24624e+02 Constr. rmsd 2.95679e-06 DD step 14470999 vol min/aver 0.331 load imb.: force 8.3% pme mesh/force 1.103 Step Time 14471000 28942.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42306e+03 2.43219e+04 1.78707e+04 1.96701e+02 3.42712e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60362e+04 -2.43981e+03 -2.59525e+05 6.03102e+02 -1.45086e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57672e+04 -8.93187e+04 4.64098e+05 2.98498e+02 1.94804e+00 Constr. rmsd 3.02256e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14471999 vol min/aver 0.313! load imb.: force 11.1% pme mesh/force 1.079 Step Time 14472000 28944.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41565e+03 2.44979e+04 1.79446e+04 2.23211e+02 3.36324e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57818e+04 -2.35933e+03 -2.58479e+05 6.02376e+02 -1.44010e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48340e+04 -8.91758e+04 4.63941e+05 2.93503e+02 -1.44123e+02 Constr. rmsd 3.00392e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14472999 vol min/aver 0.293! load imb.: force 11.8% pme mesh/force 1.075 Step Time 14473000 28946.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29969e+03 2.45774e+04 1.78666e+04 1.75433e+02 3.43324e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58366e+04 -1.64902e+03 -2.59875e+05 6.48112e+02 -1.44687e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46111e+04 -9.00759e+04 4.64028e+05 2.92310e+02 -7.31748e+01 Constr. rmsd 2.94484e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14473999 vol min/aver 0.281! load imb.: force 10.8% pme mesh/force 1.052 Step Time 14474000 28948.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44699e+03 2.41728e+04 1.80253e+04 2.17861e+02 3.49473e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59288e+04 -2.71785e+03 -2.58558e+05 5.87803e+02 -1.44401e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56924e+04 -8.87089e+04 4.64070e+05 2.98098e+02 2.53666e+00 Constr. rmsd 3.08737e-06 DD step 14474999 vol min/aver 0.314 load imb.: force 9.3% pme mesh/force 1.140 Step Time 14475000 28950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56082e+03 2.45363e+04 1.79193e+04 1.89382e+02 3.37586e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60054e+04 -2.24286e+03 -2.59109e+05 6.07258e+02 -1.44158e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52694e+04 -8.88886e+04 4.64189e+05 2.95834e+02 1.68046e+02 Constr. rmsd 2.89710e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 14475999 vol min/aver 0.307! load imb.: force 12.5% pme mesh/force 1.056 Step Time 14476000 28952.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40886e+03 2.43850e+04 1.79877e+04 2.16526e+02 3.40132e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58201e+04 -2.96919e+03 -2.57934e+05 6.24622e+02 -1.44059e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50241e+04 -8.90349e+04 4.64338e+05 2.94521e+02 -6.72892e+01 Constr. rmsd 2.98723e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14476999 vol min/aver 0.327! load imb.: force 14.1% pme mesh/force 1.101 Step Time 14477000 28954.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59377e+03 2.40379e+04 1.79764e+04 2.03634e+02 3.34385e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60648e+04 -2.61368e+03 -2.58648e+05 6.00957e+02 -1.44441e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46625e+04 -8.97782e+04 4.64417e+05 2.92585e+02 -2.65146e+02 Constr. rmsd 3.11961e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14477999 vol min/aver 0.325! load imb.: force 9.5% pme mesh/force 1.068 Step Time 14478000 28956.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41730e+03 2.43637e+04 1.80049e+04 1.99599e+02 3.37031e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60110e+04 -2.88617e+03 -2.58806e+05 6.17204e+02 -1.44708e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55357e+04 -8.91723e+04 4.64418e+05 2.97259e+02 4.85615e+02 Constr. rmsd 2.95359e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14478999 vol min/aver 0.295! load imb.: force 10.2% pme mesh/force 1.070 Step Time 14479000 28958.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37731e+03 2.46298e+04 1.80631e+04 1.56484e+02 3.47568e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61858e+04 -2.61303e+03 -2.58718e+05 6.57143e+02 -1.43786e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50575e+04 -8.87280e+04 4.64499e+05 2.94699e+02 4.23812e+02 Constr. rmsd 2.81794e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 14479999 vol min/aver 0.330! load imb.: force 9.3% pme mesh/force 1.114 Step Time 14480000 28960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36975e+03 2.46374e+04 1.79910e+04 1.76137e+02 3.39746e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60200e+04 -1.90360e+03 -2.59512e+05 6.19582e+02 -1.44204e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53795e+04 -8.88250e+04 4.64505e+05 2.96423e+02 3.85532e+02 Constr. rmsd 2.91270e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 14480999 vol min/aver 0.299! load imb.: force 10.9% pme mesh/force 1.079 Step Time 14481000 28962.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52106e+03 2.40738e+04 1.78567e+04 1.79371e+02 3.49103e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62057e+04 -2.03391e+03 -2.59312e+05 6.19298e+02 -1.44399e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50932e+04 -8.93058e+04 4.64481e+05 2.94891e+02 -2.48998e+02 Constr. rmsd 2.95923e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14481999 vol min/aver 0.317! load imb.: force 10.1% pme mesh/force 1.094 Step Time 14482000 28964.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47230e+03 2.42911e+04 1.80763e+04 1.75954e+02 3.52954e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59720e+04 -2.19904e+03 -2.58793e+05 5.89161e+02 -1.43886e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48708e+04 -8.90154e+04 4.64548e+05 2.93700e+02 5.59611e+02 Constr. rmsd 2.97224e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14482999 vol min/aver 0.302! load imb.: force 11.7% pme mesh/force 1.103 Step Time 14483000 28966.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43677e+03 2.44716e+04 1.80227e+04 2.05495e+02 3.40479e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56959e+04 -1.55764e+03 -2.59304e+05 5.60070e+02 -1.44064e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57913e+04 -8.82725e+04 4.64482e+05 2.98627e+02 2.03789e+01 Constr. rmsd 3.06823e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14483999 vol min/aver 0.325! load imb.: force 11.4% pme mesh/force 1.096 Step Time 14484000 28968.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33139e+03 2.46589e+04 1.78605e+04 1.58070e+02 3.38245e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57189e+04 -2.19768e+03 -2.58425e+05 6.57311e+02 -1.43855e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46704e+04 -8.91850e+04 4.64492e+05 2.92627e+02 2.60764e+01 Constr. rmsd 2.98349e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 14484999 vol min/aver 0.349! load imb.: force 10.2% pme mesh/force 1.124 Step Time 14485000 28970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52577e+03 2.44685e+04 1.78575e+04 1.94452e+02 3.44725e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60221e+04 -1.14871e+03 -2.60576e+05 5.89645e+02 -1.44619e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51392e+04 -8.94800e+04 4.64647e+05 2.95137e+02 3.66223e+02 Constr. rmsd 2.89770e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14485999 vol min/aver 0.341! load imb.: force 8.9% pme mesh/force 1.080 Step Time 14486000 28972.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49969e+03 2.41886e+04 1.81109e+04 1.63013e+02 3.54226e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58739e+04 -1.37707e+03 -2.60056e+05 6.12918e+02 -1.44441e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49485e+04 -8.94930e+04 4.64702e+05 2.94116e+02 2.41899e+02 Constr. rmsd 3.08809e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14486999 vol min/aver 0.354! load imb.: force 8.6% pme mesh/force 1.106 Step Time 14487000 28974.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57381e+03 2.45132e+04 1.81098e+04 1.88781e+02 3.49520e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58564e+04 -2.72076e+03 -2.58258e+05 6.30502e+02 -1.43611e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54642e+04 -8.81467e+04 4.64609e+05 2.96876e+02 -5.35039e+02 Constr. rmsd 2.94465e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14487999 vol min/aver 0.337! load imb.: force 8.2% pme mesh/force 1.102 Step Time 14488000 28976.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46571e+03 2.45558e+04 1.79558e+04 1.43534e+02 3.42280e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58659e+04 -2.34779e+03 -2.59037e+05 6.12686e+02 -1.44362e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50009e+04 -8.93613e+04 4.64767e+05 2.94397e+02 -2.29042e+02 Constr. rmsd 2.98717e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14488999 vol min/aver 0.329! load imb.: force 8.1% pme mesh/force 1.098 Step Time 14489000 28978.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48557e+03 2.44511e+04 1.78743e+04 1.65587e+02 3.38033e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57721e+04 -2.81596e+03 -2.58401e+05 6.26615e+02 -1.44461e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47232e+04 -8.97378e+04 4.64923e+05 2.92910e+02 2.09073e+02 Constr. rmsd 3.05489e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14489999 vol min/aver 0.337! load imb.: force 12.3% pme mesh/force 1.094 Step Time 14490000 28980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54269e+03 2.44417e+04 1.79735e+04 1.85885e+02 3.41987e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59938e+04 -2.53568e+03 -2.58664e+05 6.57065e+02 -1.43985e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50750e+04 -8.89103e+04 4.64931e+05 2.94793e+02 -9.11053e+01 Constr. rmsd 2.96287e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14490999 vol min/aver 0.319! load imb.: force 12.4% pme mesh/force 1.075 Step Time 14491000 28982.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38886e+03 2.42414e+04 1.79906e+04 1.66288e+02 3.53313e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60746e+04 -2.18350e+03 -2.59722e+05 6.68012e+02 -1.44843e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51182e+04 -8.97244e+04 4.65015e+05 2.95025e+02 3.90194e+02 Constr. rmsd 3.09187e-06 DD step 14491999 vol min/aver 0.315 load imb.: force 9.8% pme mesh/force 1.096 Step Time 14492000 28984.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38597e+03 2.39809e+04 1.79515e+04 1.84333e+02 3.51999e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57633e+04 -1.71168e+03 -2.59927e+05 6.12627e+02 -1.45240e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48885e+04 -9.03516e+04 4.65054e+05 2.93795e+02 1.36998e+02 Constr. rmsd 3.11030e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14492999 vol min/aver 0.330! load imb.: force 8.6% pme mesh/force 1.115 Step Time 14493000 28986.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48031e+03 2.45238e+04 1.81636e+04 1.69403e+02 3.39310e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54877e+04 -2.61501e+03 -2.58685e+05 6.38164e+02 -1.44444e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59820e+04 -8.84620e+04 4.64808e+05 2.99648e+02 -3.35617e+02 Constr. rmsd 3.05761e-06 DD step 14493999 vol min/aver 0.319 load imb.: force 8.9% pme mesh/force 1.097 Step Time 14494000 28988.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45065e+03 2.44302e+04 1.81339e+04 1.91186e+02 3.46148e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56845e+04 -2.82277e+03 -2.58037e+05 6.13547e+02 -1.43895e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52982e+04 -8.85966e+04 4.64990e+05 2.95988e+02 -1.26492e+02 Constr. rmsd 2.96268e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 14494999 vol min/aver 0.307! load imb.: force 11.3% pme mesh/force 1.051 Step Time 14495000 28990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44181e+03 2.46906e+04 1.79199e+04 1.69597e+02 3.44806e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58342e+04 -2.37769e+03 -2.58660e+05 6.45893e+02 -1.43887e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60674e+04 -8.78198e+04 4.65163e+05 3.00105e+02 1.97174e+02 Constr. rmsd 3.05226e-06 DD step 14495999 vol min/aver 0.322 load imb.: force 12.0% pme mesh/force 1.073 Step Time 14496000 28992.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63662e+03 2.42253e+04 1.79355e+04 1.79252e+02 3.52157e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58523e+04 -2.43028e+03 -2.58998e+05 6.13487e+02 -1.44464e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53579e+04 -8.91061e+04 4.65247e+05 2.96307e+02 1.25101e+02 Constr. rmsd 3.07944e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14496999 vol min/aver 0.319! load imb.: force 12.8% pme mesh/force 1.026 Step Time 14497000 28994.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45908e+03 2.41470e+04 1.80163e+04 1.70915e+02 3.51904e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57733e+04 -2.43450e+03 -2.59036e+05 6.42812e+02 -1.44742e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53122e+04 -8.94302e+04 4.65340e+05 2.96063e+02 2.57739e+02 Constr. rmsd 2.95477e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14497999 vol min/aver 0.311! load imb.: force 10.3% pme mesh/force 1.085 Step Time 14498000 28996.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45043e+03 2.43727e+04 1.80352e+04 1.91450e+02 3.43899e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58235e+04 -1.17923e+03 -2.60253e+05 6.39160e+02 -1.44481e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53019e+04 -8.91786e+04 4.65290e+05 2.96007e+02 9.52749e+02 Constr. rmsd 3.05632e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14498999 vol min/aver 0.311! load imb.: force 10.5% pme mesh/force 1.098 Step Time 14499000 28998.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42613e+03 2.41636e+04 1.78596e+04 1.84043e+02 3.42454e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58357e+04 -2.33312e+03 -2.59140e+05 6.11810e+02 -1.44968e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53799e+04 -8.95878e+04 4.65270e+05 2.96425e+02 6.91243e+01 Constr. rmsd 3.19215e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14499999 vol min/aver 0.308! load imb.: force 11.8% pme mesh/force 1.074 Step Time 14500000 29000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52299e+03 2.45812e+04 1.76791e+04 1.87059e+02 3.45006e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55254e+04 -2.38727e+03 -2.58516e+05 6.32423e+02 -1.44325e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50207e+04 -8.93048e+04 4.65273e+05 2.94502e+02 -1.66747e+01 Constr. rmsd 3.11524e-06 DD step 14500999 vol min/aver 0.280 load imb.: force 24.2% pme mesh/force 0.945 Step Time 14501000 29002.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34696e+03 2.42952e+04 1.79599e+04 1.94657e+02 3.50450e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57753e+04 -1.79803e+03 -2.59904e+05 6.66342e+02 -1.44959e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52900e+04 -8.96691e+04 4.65452e+05 2.95944e+02 3.79194e+02 Constr. rmsd 2.99039e-06 DD step 14501999 vol min/aver 0.330 load imb.: force 10.7% pme mesh/force 1.097 Step Time 14502000 29004.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55668e+03 2.42854e+04 1.80005e+04 1.86300e+02 3.54453e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57355e+04 -2.02780e+03 -2.59508e+05 6.36249e+02 -1.44590e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57152e+04 -8.88751e+04 4.65391e+05 2.98220e+02 3.07959e+02 Constr. rmsd 3.05726e-06 DD step 14502999 vol min/aver 0.339 load imb.: force 9.9% pme mesh/force 1.091 Step Time 14503000 29006.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50540e+03 2.38454e+04 1.78728e+04 2.16962e+02 3.46694e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59396e+04 -2.26650e+03 -2.59423e+05 6.23953e+02 -1.45219e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56561e+04 -8.95627e+04 4.65323e+05 2.97904e+02 -2.87172e+02 Constr. rmsd 2.97968e-06 DD step 14503999 vol min/aver 0.310 load imb.: force 10.7% pme mesh/force 1.090 Step Time 14504000 29008.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43123e+03 2.42240e+04 1.78608e+04 2.05171e+02 3.43461e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55615e+04 -3.13882e+03 -2.59044e+05 5.97290e+02 -1.45868e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57363e+04 -9.01321e+04 4.65381e+05 2.98333e+02 -5.00934e+02 Constr. rmsd 2.92302e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 14504999 vol min/aver 0.331! load imb.: force 10.6% pme mesh/force 1.106 Step Time 14505000 29010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53566e+03 2.41774e+04 1.80113e+04 1.99696e+02 3.55970e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56718e+04 -2.76453e+03 -2.58787e+05 6.07956e+02 -1.44788e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52669e+04 -8.95215e+04 4.65610e+05 2.95820e+02 -2.76221e+02 Constr. rmsd 2.97016e-06 DD step 14505999 vol min/aver 0.312 load imb.: force 9.9% pme mesh/force 1.108 Step Time 14506000 29012.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42150e+03 2.40143e+04 1.81289e+04 1.89581e+02 3.41356e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58297e+04 -2.30917e+03 -2.59369e+05 6.24053e+02 -1.45056e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47436e+04 -9.03125e+04 4.65607e+05 2.93019e+02 8.91661e+01 Constr. rmsd 2.93229e-06 DD step 14506999 vol min/aver 0.306 load imb.: force 9.4% pme mesh/force 1.127 Step Time 14507000 29014.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45409e+03 2.43445e+04 1.80726e+04 1.77617e+02 3.46384e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54170e+04 -2.12494e+03 -2.58301e+05 6.14310e+02 -1.43882e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53811e+04 -8.85011e+04 4.65606e+05 2.96431e+02 2.70492e+02 Constr. rmsd 3.05913e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14507999 vol min/aver 0.300! load imb.: force 12.4% pme mesh/force 1.102 Step Time 14508000 29016.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41853e+03 2.45514e+04 1.79613e+04 2.05872e+02 3.47252e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56479e+04 -2.03670e+03 -2.59456e+05 6.48483e+02 -1.44586e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59247e+04 -8.86615e+04 4.65643e+05 2.99341e+02 3.90059e+02 Constr. rmsd 3.06545e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 14508999 vol min/aver 0.296! load imb.: force 9.6% pme mesh/force 1.147 Step Time 14509000 29018.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58925e+03 2.46532e+04 1.82859e+04 1.71784e+02 3.43837e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.52960e+04 -2.22973e+03 -2.58785e+05 6.42491e+02 -1.43938e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50007e+04 -8.89369e+04 4.65722e+05 2.94396e+02 9.82054e+01 Constr. rmsd 2.99397e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14509999 vol min/aver 0.303! load imb.: force 11.0% pme mesh/force 1.085 Step Time 14510000 29020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34594e+03 2.41727e+04 1.80123e+04 2.07416e+02 3.38463e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57702e+04 -1.60688e+03 -2.59694e+05 6.46237e+02 -1.44761e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47424e+04 -9.00190e+04 4.65579e+05 2.93013e+02 3.11671e+02 Constr. rmsd 2.89810e-06 DD step 14510999 vol min/aver 0.315 load imb.: force 11.2% pme mesh/force 1.119 Step Time 14511000 29022.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43128e+03 2.42214e+04 1.80605e+04 2.16004e+02 3.45266e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59700e+04 -1.70662e+03 -2.59536e+05 6.03168e+02 -1.44287e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51046e+04 -8.91826e+04 4.65558e+05 2.94952e+02 3.50256e+01 Constr. rmsd 3.00664e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14511999 vol min/aver 0.306! load imb.: force 14.6% pme mesh/force 1.067 Step Time 14512000 29024.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54195e+03 2.42123e+04 1.78936e+04 2.00685e+02 3.52343e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58467e+04 -2.49683e+03 -2.59650e+05 5.89847e+02 -1.45338e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49221e+04 -9.04160e+04 4.65704e+05 2.93975e+02 1.64429e+01 Constr. rmsd 3.02722e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14512999 vol min/aver 0.310! load imb.: force 10.2% pme mesh/force 1.061 Step Time 14513000 29026.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43267e+03 2.40364e+04 1.78314e+04 1.83450e+02 3.62497e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59933e+04 -1.91603e+03 -2.59529e+05 6.38872e+02 -1.44704e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50118e+04 -8.96925e+04 4.65654e+05 2.94455e+02 7.02625e+02 Constr. rmsd 2.97035e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14513999 vol min/aver 0.305! load imb.: force 11.9% pme mesh/force 1.128 Step Time 14514000 29028.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60189e+03 2.44849e+04 1.80973e+04 2.43037e+02 3.36367e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54538e+04 -2.10850e+03 -2.58653e+05 6.20125e+02 -1.43896e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50971e+04 -8.87992e+04 4.65610e+05 2.94911e+02 3.47922e+01 Constr. rmsd 3.03838e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14514999 vol min/aver 0.302! load imb.: force 12.6% pme mesh/force 1.084 Step Time 14515000 29030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40322e+03 2.43532e+04 1.79359e+04 1.66662e+02 3.49789e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57359e+04 -2.09677e+03 -2.58665e+05 6.11640e+02 -1.44058e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59258e+04 -8.81317e+04 4.65612e+05 2.99347e+02 5.11295e+02 Constr. rmsd 3.09918e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14515999 vol min/aver 0.294! load imb.: force 7.8% pme mesh/force 1.119 Step Time 14516000 29032.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46595e+03 2.52534e+04 1.80532e+04 1.86465e+02 3.47935e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53684e+04 -3.06480e+03 -2.57071e+05 6.43977e+02 -1.42685e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53089e+04 -8.73761e+04 4.65616e+05 2.96045e+02 -2.02253e+02 Constr. rmsd 2.91738e-06 DD step 14516999 vol min/aver 0.271 load imb.: force 9.8% pme mesh/force 1.069 Step Time 14517000 29034.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54031e+03 2.44398e+04 1.79405e+04 1.63763e+02 3.52033e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59277e+04 -2.47747e+03 -2.58660e+05 6.26778e+02 -1.43978e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51264e+04 -8.88517e+04 4.65791e+05 2.95068e+02 -2.56373e+02 Constr. rmsd 3.19783e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14517999 vol min/aver 0.300! load imb.: force 8.9% pme mesh/force 1.121 Step Time 14518000 29036.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57295e+03 2.44745e+04 1.80010e+04 1.96364e+02 3.47206e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61101e+04 -2.43901e+03 -2.58922e+05 6.57158e+02 -1.43877e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54737e+04 -8.84029e+04 4.65906e+05 2.96927e+02 1.28259e+02 Constr. rmsd 3.06661e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14518999 vol min/aver 0.286! load imb.: force 10.1% pme mesh/force 1.110 Step Time 14519000 29038.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68803e+03 2.47656e+04 1.77071e+04 1.65427e+02 3.35259e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55986e+04 -2.38114e+03 -2.58251e+05 6.05394e+02 -1.43750e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56277e+04 -8.81220e+04 4.65851e+05 2.97751e+02 4.68902e+01 Constr. rmsd 2.96688e-06 DD step 14519999 vol min/aver 0.268 load imb.: force 8.0% pme mesh/force 1.113 Step Time 14520000 29040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51541e+03 2.44150e+04 1.79316e+04 2.08686e+02 3.45322e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55731e+04 -2.42975e+03 -2.58764e+05 6.22449e+02 -1.44475e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51438e+04 -8.93309e+04 4.65921e+05 2.95161e+02 2.26430e+02 Constr. rmsd 2.98508e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14520999 vol min/aver 0.286! load imb.: force 10.9% pme mesh/force 1.079 Step Time 14521000 29042.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58980e+03 2.40493e+04 1.79221e+04 1.98085e+02 3.47244e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58673e+04 -2.60354e+03 -2.58334e+05 6.24874e+02 -1.44213e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52201e+04 -8.89933e+04 4.65877e+05 2.95570e+02 1.32863e+02 Constr. rmsd 3.07498e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14521999 vol min/aver 0.283! load imb.: force 9.0% pme mesh/force 1.096 Step Time 14522000 29044.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49280e+03 2.42121e+04 1.80038e+04 1.83446e+02 3.43535e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57514e+04 -2.40816e+03 -2.58727e+05 6.47562e+02 -1.44409e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47701e+04 -8.96388e+04 4.65861e+05 2.93161e+02 -2.98275e+02 Constr. rmsd 3.03146e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14522999 vol min/aver 0.288! load imb.: force 11.8% pme mesh/force 1.084 Step Time 14523000 29046.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49769e+03 2.46124e+04 1.81979e+04 1.67589e+02 3.33047e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53521e+04 -2.41964e+03 -2.58307e+05 6.04190e+02 -1.43964e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50293e+04 -8.89346e+04 4.66133e+05 2.94549e+02 -3.25219e+02 Constr. rmsd 2.94611e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14523999 vol min/aver 0.260! load imb.: force 10.3% pme mesh/force 1.101 Step Time 14524000 29048.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36445e+03 2.41903e+04 1.80083e+04 1.59812e+02 3.51284e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56640e+04 -2.12955e+03 -2.58787e+05 6.40243e+02 -1.44376e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59945e+04 -8.83817e+04 4.66120e+05 2.99715e+02 5.07420e+02 Constr. rmsd 2.99452e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14524999 vol min/aver 0.280! load imb.: force 9.1% pme mesh/force 1.131 Step Time 14525000 29050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47396e+03 2.46661e+04 1.79599e+04 1.58385e+02 3.40428e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58104e+04 -2.57530e+03 -2.58220e+05 6.44436e+02 -1.43678e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49832e+04 -8.86951e+04 4.66222e+05 2.94301e+02 1.96381e+02 Constr. rmsd 3.00542e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14525999 vol min/aver 0.273! load imb.: force 11.4% pme mesh/force 1.057 Step Time 14526000 29052.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50518e+03 2.45513e+04 1.80242e+04 1.73387e+02 3.50343e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58831e+04 -3.04181e+03 -2.57606e+05 6.33866e+02 -1.43373e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54898e+04 -8.78835e+04 4.66323e+05 2.97013e+02 2.05399e+02 Constr. rmsd 3.05118e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14526999 vol min/aver 0.298! load imb.: force 10.8% pme mesh/force 1.081 Step Time 14527000 29054.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55348e+03 2.44881e+04 1.81910e+04 2.07514e+02 3.43077e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54638e+04 -2.88101e+03 -2.57945e+05 6.41301e+02 -1.43850e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55800e+04 -8.82697e+04 4.66329e+05 2.97496e+02 9.12786e+01 Constr. rmsd 3.02843e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 14527999 vol min/aver 0.279! load imb.: force 7.5% pme mesh/force 1.105 Step Time 14528000 29056.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59987e+03 2.48537e+04 1.81253e+04 1.71245e+02 3.41884e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56952e+04 -2.21949e+03 -2.59133e+05 6.18743e+02 -1.43869e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60523e+04 -8.78172e+04 4.66519e+05 3.00024e+02 1.11999e+02 Constr. rmsd 3.07878e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14528999 vol min/aver 0.301! load imb.: force 8.5% pme mesh/force 1.090 Step Time 14529000 29058.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59235e+03 2.47499e+04 1.80167e+04 1.85847e+02 3.46201e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59792e+04 -2.13018e+03 -2.59276e+05 6.10169e+02 -1.43810e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57843e+04 -8.80260e+04 4.66499e+05 2.98590e+02 -1.87490e+02 Constr. rmsd 3.06813e-06 DD step 14529999 vol min/aver 0.316 load imb.: force 11.0% pme mesh/force 1.115 Step Time 14530000 29060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32410e+03 2.45423e+04 1.80330e+04 2.06848e+02 3.56283e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59382e+04 -2.93709e+03 -2.57989e+05 6.29236e+02 -1.43690e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56284e+04 -8.80614e+04 4.66449e+05 2.97755e+02 2.61271e+02 Constr. rmsd 3.06281e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 14530999 vol min/aver 0.312! load imb.: force 10.4% pme mesh/force 1.147 Step Time 14531000 29062.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67399e+03 2.47351e+04 1.79936e+04 1.85235e+02 3.48921e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57497e+04 -2.63443e+03 -2.58551e+05 6.07511e+02 -1.43751e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54499e+04 -8.83016e+04 4.66524e+05 2.96799e+02 -1.07301e+00 Constr. rmsd 3.00988e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14531999 vol min/aver 0.312! load imb.: force 9.9% pme mesh/force 1.089 Step Time 14532000 29064.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43029e+03 2.44419e+04 1.79930e+04 1.59427e+02 3.52244e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59004e+04 -1.83207e+03 -2.59249e+05 5.68621e+02 -1.44065e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49494e+04 -8.91160e+04 4.66488e+05 2.94121e+02 3.79532e+02 Constr. rmsd 3.08984e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14532999 vol min/aver 0.321! load imb.: force 13.8% pme mesh/force 1.116 Step Time 14533000 29066.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51421e+03 2.44883e+04 1.82328e+04 1.77494e+02 3.47842e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57521e+04 -2.29818e+03 -2.58783e+05 6.52329e+02 -1.43785e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60141e+04 -8.77712e+04 4.66580e+05 2.99820e+02 2.75268e+02 Constr. rmsd 2.93548e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14533999 vol min/aver 0.314! load imb.: force 11.5% pme mesh/force 1.116 Step Time 14534000 29068.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54565e+03 2.44473e+04 1.80455e+04 1.77446e+02 3.45081e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56666e+04 -2.28911e+03 -2.58700e+05 5.72798e+02 -1.44083e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56557e+04 -8.84275e+04 4.66504e+05 2.97901e+02 2.46727e+02 Constr. rmsd 2.96119e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14534999 vol min/aver 0.315! load imb.: force 9.6% pme mesh/force 1.113 Step Time 14535000 29070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55066e+03 2.44973e+04 1.80473e+04 1.87442e+02 3.27431e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57556e+04 -2.70786e+03 -2.58590e+05 5.96525e+02 -1.44389e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52090e+04 -8.91801e+04 4.66698e+05 2.95510e+02 -3.54549e+02 Constr. rmsd 3.08688e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 14535999 vol min/aver 0.321! load imb.: force 11.1% pme mesh/force 1.097 Step Time 14536000 29072.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50225e+03 2.47643e+04 1.80593e+04 1.90879e+02 3.35088e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56572e+04 -2.18266e+03 -2.59168e+05 6.02669e+02 -1.44223e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47859e+04 -8.94369e+04 4.66731e+05 2.93246e+02 -1.36118e+02 Constr. rmsd 2.84862e-06 DD step 14536999 vol min/aver 0.303 load imb.: force 10.8% pme mesh/force 1.104 Step Time 14537000 29074.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39540e+03 2.42077e+04 1.82332e+04 2.00531e+02 3.41659e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57247e+04 -2.36157e+03 -2.59548e+05 6.03292e+02 -1.45128e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59044e+04 -8.92234e+04 4.66797e+05 2.99233e+02 -4.72166e+01 Constr. rmsd 3.18433e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14537999 vol min/aver 0.307! load imb.: force 10.4% pme mesh/force 1.107 Step Time 14538000 29076.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53575e+03 2.44074e+04 1.79975e+04 2.12926e+02 3.40179e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58803e+04 -2.86875e+03 -2.58819e+05 6.04782e+02 -1.44647e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51929e+04 -8.94539e+04 4.66836e+05 2.95424e+02 -7.76982e+01 Constr. rmsd 2.94453e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14538999 vol min/aver 0.319! load imb.: force 12.8% pme mesh/force 1.101 Step Time 14539000 29078.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57502e+03 2.41986e+04 1.81777e+04 2.00614e+02 3.45912e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59173e+04 -2.35595e+03 -2.59501e+05 6.18073e+02 -1.44711e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50863e+04 -8.96246e+04 4.66854e+05 2.94854e+02 -2.54462e+02 Constr. rmsd 2.93136e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14539999 vol min/aver 0.316! load imb.: force 9.5% pme mesh/force 1.129 Step Time 14540000 29080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43264e+03 2.48857e+04 1.80652e+04 1.99436e+02 3.36724e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59028e+04 -2.51813e+03 -2.58623e+05 6.04702e+02 -1.43683e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48793e+04 -8.88040e+04 4.66814e+05 2.93745e+02 1.04994e+02 Constr. rmsd 2.89679e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 14540999 vol min/aver 0.337! load imb.: force 8.9% pme mesh/force 1.097 Step Time 14541000 29082.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63516e+03 2.41524e+04 1.79391e+04 1.94657e+02 3.35913e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60300e+04 -2.50431e+03 -2.58186e+05 6.43291e+02 -1.43736e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47030e+04 -8.90332e+04 4.66684e+05 2.92802e+02 -1.23022e+02 Constr. rmsd 2.92574e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14541999 vol min/aver 0.324! load imb.: force 8.8% pme mesh/force 1.099 Step Time 14542000 29084.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44733e+03 2.46356e+04 1.80227e+04 2.26114e+02 3.41364e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57752e+04 -2.50276e+03 -2.57955e+05 6.10808e+02 -1.43326e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55822e+04 -8.77438e+04 4.66710e+05 2.97508e+02 -1.31840e+02 Constr. rmsd 3.01138e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14542999 vol min/aver 0.328! load imb.: force 10.3% pme mesh/force 1.124 Step Time 14543000 29086.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55785e+03 2.44098e+04 1.80224e+04 1.97875e+02 3.39632e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58696e+04 -2.54080e+03 -2.57718e+05 6.45472e+02 -1.43159e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62993e+04 -8.68598e+04 4.66908e+05 3.01346e+02 -6.46952e+01 Constr. rmsd 3.02223e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14543999 vol min/aver 0.323! load imb.: force 9.8% pme mesh/force 1.121 Step Time 14544000 29088.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64727e+03 2.45098e+04 1.81659e+04 1.53048e+02 3.48861e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58495e+04 -2.52541e+03 -2.58199e+05 6.37354e+02 -1.43273e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52768e+04 -8.79966e+04 4.67043e+05 2.95873e+02 1.29947e+02 Constr. rmsd 2.93065e-06 DD step 14544999 vol min/aver 0.322 load imb.: force 7.9% pme mesh/force 1.132 Step Time 14545000 29090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56638e+03 2.47287e+04 1.79674e+04 1.74631e+02 3.43385e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58191e+04 -2.89510e+03 -2.57662e+05 6.15243e+02 -1.43252e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53567e+04 -8.78951e+04 4.66982e+05 2.96301e+02 2.95472e+02 Constr. rmsd 2.96181e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 14545999 vol min/aver 0.324! load imb.: force 7.6% pme mesh/force 1.132 Step Time 14546000 29092.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49634e+03 2.40407e+04 1.80753e+04 1.99097e+02 3.50533e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58138e+04 -2.13954e+03 -2.58822e+05 6.32605e+02 -1.44198e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47244e+04 -8.94739e+04 4.66924e+05 2.92916e+02 3.64667e+01 Constr. rmsd 2.91478e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14546999 vol min/aver 0.312! load imb.: force 9.7% pme mesh/force 1.144 Step Time 14547000 29094.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50129e+03 2.38070e+04 1.81787e+04 1.82667e+02 3.55410e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59764e+04 -2.89130e+03 -2.58864e+05 6.15704e+02 -1.44940e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50835e+04 -8.98562e+04 4.66911e+05 2.94839e+02 -4.00909e+02 Constr. rmsd 3.03009e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14547999 vol min/aver 0.317! load imb.: force 9.4% pme mesh/force 1.120 Step Time 14548000 29096.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24401e+03 2.40049e+04 1.80580e+04 2.36548e+02 3.40597e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56125e+04 -1.57401e+03 -2.59690e+05 6.44295e+02 -1.45058e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47669e+04 -9.02911e+04 4.67108e+05 2.93144e+02 3.09730e+02 Constr. rmsd 3.02771e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14548999 vol min/aver 0.309! load imb.: force 11.1% pme mesh/force 1.123 Step Time 14549000 29098.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52292e+03 2.37095e+04 1.80921e+04 1.85299e+02 3.45617e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58267e+04 -2.64368e+03 -2.59413e+05 6.30240e+02 -1.45634e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42355e+04 -9.13981e+04 4.67205e+05 2.90299e+02 -3.98397e+02 Constr. rmsd 2.84225e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14549999 vol min/aver 0.311! load imb.: force 10.6% pme mesh/force 1.109 Step Time 14550000 29100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42136e+03 2.45887e+04 1.80795e+04 1.93260e+02 3.39978e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55439e+04 -2.07059e+03 -2.59846e+05 6.27923e+02 -1.45062e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51890e+04 -8.98735e+04 4.67356e+05 2.95403e+02 -9.74778e+01 Constr. rmsd 2.98641e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14550999 vol min/aver 0.324! load imb.: force 10.1% pme mesh/force 1.110 Step Time 14551000 29102.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46369e+03 2.45826e+04 1.80476e+04 1.94100e+02 3.45425e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54666e+04 -2.25828e+03 -2.59000e+05 6.33758e+02 -1.44416e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51796e+04 -8.92359e+04 4.67439e+05 2.95353e+02 2.76613e+02 Constr. rmsd 2.95150e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14551999 vol min/aver 0.341! load imb.: force 9.3% pme mesh/force 1.110 Step Time 14552000 29104.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55147e+03 2.42911e+04 1.79506e+04 2.23579e+02 3.41687e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57030e+04 -2.05150e+03 -2.59282e+05 6.17037e+02 -1.44579e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53620e+04 -8.92174e+04 4.67373e+05 2.96329e+02 -1.09185e+02 Constr. rmsd 2.88961e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14552999 vol min/aver 0.341! load imb.: force 11.3% pme mesh/force 1.100 Step Time 14553000 29106.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51848e+03 2.44151e+04 1.82338e+04 1.93233e+02 3.47099e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55115e+04 -2.32113e+03 -2.58619e+05 6.25763e+02 -1.43971e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58186e+04 -8.81528e+04 4.67392e+05 2.98773e+02 2.46728e+02 Constr. rmsd 2.92698e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14553999 vol min/aver 0.333! load imb.: force 10.8% pme mesh/force 1.094 Step Time 14554000 29108.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31128e+03 2.46465e+04 1.81479e+04 1.74906e+02 3.45428e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57319e+04 -2.34674e+03 -2.58841e+05 6.54590e+02 -1.44066e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51756e+04 -8.88907e+04 4.67359e+05 2.95332e+02 -7.67488e+01 Constr. rmsd 2.91937e-06 DD step 14554999 vol min/aver 0.314 load imb.: force 15.0% pme mesh/force 1.042 Step Time 14555000 29110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30983e+03 2.42718e+04 1.80248e+04 2.03238e+02 3.65069e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58554e+04 -2.19214e+03 -2.59147e+05 5.97704e+02 -1.44425e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51798e+04 -8.92454e+04 4.67530e+05 2.95354e+02 4.98688e+02 Constr. rmsd 3.04939e-06 DD step 14555999 vol min/aver 0.321 load imb.: force 12.5% pme mesh/force 1.113 Step Time 14556000 29112.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47040e+03 2.44293e+04 1.79347e+04 2.07081e+02 3.38391e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57082e+04 -2.50594e+03 -2.58776e+05 5.88893e+02 -1.44560e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56887e+04 -8.88712e+04 4.67452e+05 2.98078e+02 -1.88083e+02 Constr. rmsd 2.96927e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14556999 vol min/aver 0.343! load imb.: force 9.9% pme mesh/force 1.091 Step Time 14557000 29114.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26930e+03 2.42862e+04 1.78115e+04 1.63973e+02 3.41477e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56749e+04 -1.99817e+03 -2.59773e+05 5.93917e+02 -1.45556e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53355e+04 -9.02208e+04 4.67553e+05 2.96188e+02 4.77930e+02 Constr. rmsd 3.03506e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14557999 vol min/aver 0.325! load imb.: force 10.6% pme mesh/force 1.128 Step Time 14558000 29116.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45441e+03 2.40305e+04 1.79677e+04 1.70318e+02 3.46566e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56221e+04 -1.98834e+03 -2.59563e+05 6.46970e+02 -1.45194e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53066e+04 -8.98874e+04 4.67494e+05 2.96033e+02 4.54815e+01 Constr. rmsd 2.88756e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14558999 vol min/aver 0.329! load imb.: force 15.3% pme mesh/force 1.100 Step Time 14559000 29118.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42545e+03 2.40536e+04 1.79376e+04 1.71924e+02 3.48206e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57859e+04 -2.24689e+03 -2.59019e+05 6.38577e+02 -1.44771e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50689e+04 -8.97022e+04 4.67510e+05 2.94761e+02 2.97375e+02 Constr. rmsd 2.98412e-06 DD step 14559999 vol min/aver 0.329 load imb.: force 11.3% pme mesh/force 1.054 Step Time 14560000 29120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43536e+03 2.44060e+04 1.80671e+04 1.91266e+02 3.46892e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56034e+04 -2.48869e+03 -2.58790e+05 6.10591e+02 -1.44496e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45523e+04 -8.99441e+04 4.67682e+05 2.91995e+02 2.84525e+02 Constr. rmsd 2.98249e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14560999 vol min/aver 0.327! load imb.: force 11.7% pme mesh/force 1.063 Step Time 14561000 29122.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49380e+03 2.42304e+04 1.80330e+04 2.27976e+02 3.43276e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58783e+04 -2.96320e+03 -2.58558e+05 6.17695e+02 -1.44607e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54485e+04 -8.91584e+04 4.67604e+05 2.96793e+02 -2.45674e+02 Constr. rmsd 2.90944e-06 DD step 14561999 vol min/aver 0.327 load imb.: force 10.5% pme mesh/force 1.090 Step Time 14562000 29124.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32416e+03 2.41926e+04 1.81057e+04 1.77720e+02 3.48252e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57836e+04 -2.21279e+03 -2.58554e+05 5.94750e+02 -1.44106e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61067e+04 -8.79989e+04 4.67644e+05 3.00315e+02 8.31543e+01 Constr. rmsd 3.07065e-06 DD step 14562999 vol min/aver 0.335 load imb.: force 9.5% pme mesh/force 1.057 Step Time 14563000 29126.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40572e+03 2.44855e+04 1.80630e+04 1.91045e+02 3.46748e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56031e+04 -2.41534e+03 -2.58510e+05 6.38667e+02 -1.44071e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59263e+04 -8.81450e+04 4.67772e+05 2.99350e+02 1.46457e+02 Constr. rmsd 2.93623e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14563999 vol min/aver 0.340! load imb.: force 12.5% pme mesh/force 1.082 Step Time 14564000 29128.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54473e+03 2.45256e+04 1.79422e+04 1.68764e+02 3.47053e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57118e+04 -2.36741e+03 -2.58483e+05 5.84317e+02 -1.43903e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57562e+04 -8.81465e+04 4.67861e+05 2.98439e+02 -7.14504e+01 Constr. rmsd 3.02604e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14564999 vol min/aver 0.332! load imb.: force 11.4% pme mesh/force 1.081 Step Time 14565000 29130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58470e+03 2.41368e+04 1.82274e+04 1.81414e+02 3.54869e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57679e+04 -2.66833e+03 -2.58744e+05 6.57439e+02 -1.44308e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57127e+04 -8.85952e+04 4.67715e+05 2.98207e+02 -1.00264e+02 Constr. rmsd 3.00478e-06 DD step 14565999 vol min/aver 0.328 load imb.: force 11.4% pme mesh/force 1.088 Step Time 14566000 29132.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48272e+03 2.44518e+04 1.80577e+04 1.48568e+02 3.42867e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55738e+04 -2.78808e+03 -2.58577e+05 6.43200e+02 -1.44579e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57788e+04 -8.88001e+04 4.67749e+05 2.98560e+02 -1.76979e+02 Constr. rmsd 3.07867e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14566999 vol min/aver 0.329! load imb.: force 12.6% pme mesh/force 1.084 Step Time 14567000 29134.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34992e+03 2.41337e+04 1.82309e+04 1.71597e+02 3.45530e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55483e+04 -2.09860e+03 -2.58941e+05 6.15439e+02 -1.44534e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50872e+04 -8.94471e+04 4.67746e+05 2.94859e+02 1.91254e+02 Constr. rmsd 2.93747e-06 DD step 14567999 vol min/aver 0.327 load imb.: force 9.8% pme mesh/force 1.068 Step Time 14568000 29136.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32424e+03 2.40573e+04 1.80836e+04 1.97839e+02 3.49858e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55996e+04 -1.71630e+03 -2.59633e+05 6.50183e+02 -1.44938e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53805e+04 -8.95576e+04 4.67897e+05 2.96428e+02 -1.01255e+02 Constr. rmsd 3.03093e-06 DD step 14568999 vol min/aver 0.320 load imb.: force 13.5% pme mesh/force 1.107 Step Time 14569000 29138.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33265e+03 2.41418e+04 1.81828e+04 1.61764e+02 3.54660e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56976e+04 -1.75886e+03 -2.59597e+05 6.25862e+02 -1.44667e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53994e+04 -8.92676e+04 4.67919e+05 2.96529e+02 5.40958e+02 Constr. rmsd 2.89171e-06 DD step 14569999 vol min/aver 0.324 load imb.: force 11.8% pme mesh/force 1.044 Step Time 14570000 29140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30639e+03 2.42431e+04 1.82599e+04 1.89566e+02 3.45287e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56385e+04 -2.07804e+03 -2.59943e+05 5.92305e+02 -1.45338e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58412e+04 -8.94968e+04 4.67986e+05 2.98894e+02 2.54875e+02 Constr. rmsd 2.93129e-06 DD step 14570999 vol min/aver 0.311 load imb.: force 8.6% pme mesh/force 1.095 Step Time 14571000 29142.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53053e+03 2.42531e+04 1.80045e+04 2.23290e+02 3.54274e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57401e+04 -2.21050e+03 -2.59026e+05 6.13254e+02 -1.44329e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54401e+04 -8.88884e+04 4.67970e+05 2.96747e+02 5.76444e+02 Constr. rmsd 2.96430e-06 DD step 14571999 vol min/aver 0.310 load imb.: force 8.5% pme mesh/force 1.092 Step Time 14572000 29144.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42670e+03 2.40214e+04 1.81584e+04 1.57927e+02 3.45836e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57590e+04 -2.82295e+03 -2.59012e+05 6.23442e+02 -1.45230e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53714e+04 -8.98587e+04 4.68027e+05 2.96380e+02 9.11137e+01 Constr. rmsd 3.07903e-06 DD step 14572999 vol min/aver 0.308 load imb.: force 11.4% pme mesh/force 1.079 Step Time 14573000 29146.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49089e+03 2.48672e+04 1.78936e+04 2.04816e+02 3.30390e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57117e+04 -2.17422e+03 -2.59432e+05 6.30558e+02 -1.44504e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47372e+04 -8.97664e+04 4.68231e+05 2.92985e+02 -2.07953e+02 Constr. rmsd 2.95248e-06 DD step 14573999 vol min/aver 0.317 load imb.: force 10.6% pme mesh/force 1.080 Step Time 14574000 29148.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28113e+03 2.44160e+04 1.77704e+04 1.66955e+02 3.50040e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60204e+04 -2.65777e+03 -2.58614e+05 6.18687e+02 -1.44498e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52816e+04 -8.92161e+04 4.68226e+05 2.95899e+02 3.97738e+02 Constr. rmsd 3.07310e-06 DD step 14574999 vol min/aver 0.314 load imb.: force 10.8% pme mesh/force 1.103 Step Time 14575000 29150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49995e+03 2.42358e+04 1.80497e+04 1.86299e+02 3.48085e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58755e+04 -2.68174e+03 -2.58564e+05 6.22514e+02 -1.44295e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52328e+04 -8.90620e+04 4.68281e+05 2.95637e+02 -3.19961e+02 Constr. rmsd 2.93727e-06 DD step 14575999 vol min/aver 0.317 load imb.: force 12.6% pme mesh/force 1.100 Step Time 14576000 29152.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36223e+03 2.43722e+04 1.79983e+04 1.79223e+02 3.52443e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60039e+04 -2.33891e+03 -2.58823e+05 6.10879e+02 -1.44111e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53596e+04 -8.87516e+04 4.68184e+05 2.96316e+02 2.66614e+02 Constr. rmsd 3.05438e-06 DD step 14576999 vol min/aver 0.325 load imb.: force 11.5% pme mesh/force 1.093 Step Time 14577000 29154.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60612e+03 2.42185e+04 1.77250e+04 1.82494e+02 3.42204e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59718e+04 -2.73990e+03 -2.58525e+05 6.21515e+02 -1.44518e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56323e+04 -8.88853e+04 4.68312e+05 2.97776e+02 -1.19229e+02 Constr. rmsd 2.93342e-06 DD step 14577999 vol min/aver 0.319 load imb.: force 10.0% pme mesh/force 1.111 Step Time 14578000 29156.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56888e+03 2.45016e+04 1.81288e+04 1.97605e+02 3.41839e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57484e+04 -2.32025e+03 -2.58604e+05 5.87440e+02 -1.43773e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62785e+04 -8.74943e+04 4.68260e+05 3.01235e+02 2.56107e+01 Constr. rmsd 3.12177e-06 DD step 14578999 vol min/aver 0.298 load imb.: force 10.3% pme mesh/force 1.090 Step Time 14579000 29158.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44651e+03 2.44502e+04 1.81268e+04 1.97737e+02 3.55038e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59335e+04 -2.41778e+03 -2.58041e+05 6.21485e+02 -1.43132e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59031e+04 -8.72290e+04 4.68348e+05 2.99226e+02 -2.61753e+01 Constr. rmsd 2.95688e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14579999 vol min/aver 0.310! load imb.: force 10.9% pme mesh/force 1.094 Step Time 14580000 29160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54469e+03 2.48932e+04 1.80271e+04 1.92520e+02 3.42059e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58156e+04 -3.03675e+03 -2.58207e+05 5.98072e+02 -1.43752e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51584e+04 -8.85936e+04 4.68539e+05 2.95239e+02 -2.49202e+02 Constr. rmsd 2.88129e-06 DD step 14580999 vol min/aver 0.317 load imb.: force 10.2% pme mesh/force 1.115 Step Time 14581000 29162.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55678e+03 2.38497e+04 1.81934e+04 1.71269e+02 3.45583e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58064e+04 -2.45512e+03 -2.58702e+05 6.25447e+02 -1.44499e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55168e+04 -8.89820e+04 4.68387e+05 2.97158e+02 1.97186e+02 Constr. rmsd 2.95528e-06 DD step 14581999 vol min/aver 0.314 load imb.: force 10.7% pme mesh/force 1.100 Step Time 14582000 29164.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46544e+03 2.44192e+04 1.80844e+04 1.71227e+02 3.46192e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57374e+04 -3.30660e+03 -2.57950e+05 6.16769e+02 -1.44300e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54300e+04 -8.88699e+04 4.68494e+05 2.96693e+02 -3.10550e+02 Constr. rmsd 2.96555e-06 DD step 14582999 vol min/aver 0.335 load imb.: force 10.0% pme mesh/force 1.109 Step Time 14583000 29166.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39551e+03 2.43498e+04 1.82705e+04 1.78025e+02 3.43560e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57135e+04 -2.50363e+03 -2.58730e+05 6.55664e+02 -1.44235e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56355e+04 -8.85993e+04 4.68450e+05 2.97793e+02 -7.36930e+01 Constr. rmsd 3.01956e-06 DD step 14583999 vol min/aver 0.327 load imb.: force 11.6% pme mesh/force 1.075 Step Time 14584000 29168.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35071e+03 2.43354e+04 1.79676e+04 2.14033e+02 3.48658e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59895e+04 -2.77598e+03 -2.58472e+05 6.29683e+02 -1.44274e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59590e+04 -8.83151e+04 4.68521e+05 2.99525e+02 2.88419e+02 Constr. rmsd 3.11790e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14584999 vol min/aver 0.333! load imb.: force 10.5% pme mesh/force 1.103 Step Time 14585000 29170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34973e+03 2.46142e+04 1.80272e+04 1.77133e+02 3.38712e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61122e+04 -2.33132e+03 -2.59196e+05 6.50303e+02 -1.44210e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45576e+04 -8.96520e+04 4.68727e+05 2.92024e+02 -4.32965e+01 Constr. rmsd 2.84664e-06 DD step 14585999 vol min/aver 0.310 load imb.: force 9.1% pme mesh/force 1.114 Step Time 14586000 29172.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54300e+03 2.40658e+04 1.82519e+04 1.94347e+02 3.47234e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62452e+04 -2.78467e+03 -2.58727e+05 6.20903e+02 -1.44118e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49274e+04 -8.91911e+04 4.68690e+05 2.94003e+02 -2.03797e+02 Constr. rmsd 3.04866e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14586999 vol min/aver 0.335! load imb.: force 9.4% pme mesh/force 1.086 Step Time 14587000 29174.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45338e+03 2.40107e+04 1.80979e+04 1.69855e+02 3.46437e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59884e+04 -2.26576e+03 -2.59700e+05 5.94509e+02 -1.45186e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46021e+04 -9.05842e+04 4.68820e+05 2.92262e+02 -1.08722e+02 Constr. rmsd 2.88374e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14587999 vol min/aver 0.318! load imb.: force 13.0% pme mesh/force 1.036 Step Time 14588000 29176.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40125e+03 2.40719e+04 1.79683e+04 1.81002e+02 3.47967e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62265e+04 -3.01210e+03 -2.58678e+05 6.44759e+02 -1.44717e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48386e+04 -8.98787e+04 4.68735e+05 2.93528e+02 5.20716e+01 Constr. rmsd 2.97178e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14588999 vol min/aver 0.325! load imb.: force 13.6% pme mesh/force 1.063 Step Time 14589000 29178.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52788e+03 2.42727e+04 1.80388e+04 1.86161e+02 3.36668e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60101e+04 -2.93490e+03 -2.58772e+05 6.04966e+02 -1.44699e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44347e+04 -9.02648e+04 4.68753e+05 2.91366e+02 -4.02610e+02 Constr. rmsd 2.91465e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14589999 vol min/aver 0.328! load imb.: force 8.5% pme mesh/force 1.104 Step Time 14590000 29180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41452e+03 2.42008e+04 1.80283e+04 1.95608e+02 3.30670e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56704e+04 -1.50754e+03 -2.60201e+05 6.35021e+02 -1.45257e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50794e+04 -9.01779e+04 4.68828e+05 2.94817e+02 1.31712e+02 Constr. rmsd 2.99870e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14590999 vol min/aver 0.333! load imb.: force 10.5% pme mesh/force 1.096 Step Time 14591000 29182.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37732e+03 2.40797e+04 1.81206e+04 1.83502e+02 3.45720e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61257e+04 -1.87472e+03 -2.59940e+05 6.15846e+02 -1.44855e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54760e+04 -8.93789e+04 4.68815e+05 2.96939e+02 3.69601e+02 Constr. rmsd 2.89899e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14591999 vol min/aver 0.320! load imb.: force 10.0% pme mesh/force 1.105 Step Time 14592000 29184.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44400e+03 2.43304e+04 1.79581e+04 1.91942e+02 3.53967e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61748e+04 -2.35719e+03 -2.59203e+05 5.88246e+02 -1.44333e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51686e+04 -8.91645e+04 4.69003e+05 2.95294e+02 5.03007e+02 Constr. rmsd 2.95185e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14592999 vol min/aver 0.325! load imb.: force 9.8% pme mesh/force 1.105 Step Time 14593000 29186.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35154e+03 2.46208e+04 1.81347e+04 1.79538e+02 3.42572e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58981e+04 -2.58166e+03 -2.58691e+05 6.81072e+02 -1.43981e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46458e+04 -8.93356e+04 4.69075e+05 2.92496e+02 3.77099e+01 Constr. rmsd 2.99613e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14593999 vol min/aver 0.335! load imb.: force 12.9% pme mesh/force 1.133 Step Time 14594000 29188.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44392e+03 2.40797e+04 1.79460e+04 1.57465e+02 3.46650e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58623e+04 -2.81184e+03 -2.58763e+05 6.22014e+02 -1.44996e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48207e+04 -9.01757e+04 4.68996e+05 2.93432e+02 6.26567e+01 Constr. rmsd 2.99367e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14594999 vol min/aver 0.320! load imb.: force 12.8% pme mesh/force 1.055 Step Time 14595000 29190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55169e+03 2.42095e+04 1.81861e+04 1.75608e+02 3.39210e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61570e+04 -1.69546e+03 -2.59925e+05 6.02545e+02 -1.44346e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45463e+04 -8.97998e+04 4.69035e+05 2.91963e+02 -2.41110e+02 Constr. rmsd 3.13285e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14595999 vol min/aver 0.314! load imb.: force 9.6% pme mesh/force 1.094 Step Time 14596000 29192.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44513e+03 2.41345e+04 1.81005e+04 1.96135e+02 3.33074e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63048e+04 -2.28388e+03 -2.59858e+05 6.16535e+02 -1.45013e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45871e+04 -9.04260e+04 4.69069e+05 2.92181e+02 1.22745e+02 Constr. rmsd 2.95794e-06 DD step 14596999 vol min/aver 0.315 load imb.: force 8.7% pme mesh/force 1.076 Step Time 14597000 29194.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36261e+03 2.39326e+04 1.81275e+04 2.11935e+02 3.42996e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63830e+04 -1.79285e+03 -2.60090e+05 6.50932e+02 -1.44784e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45471e+04 -9.02370e+04 4.69117e+05 2.91967e+02 7.30598e+01 Constr. rmsd 2.91117e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14597999 vol min/aver 0.346! load imb.: force 12.4% pme mesh/force 1.099 Step Time 14598000 29196.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36405e+03 2.45281e+04 1.78830e+04 2.31235e+02 3.43219e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61660e+04 -3.04421e+03 -2.58564e+05 6.26506e+02 -1.44377e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54368e+04 -8.89402e+04 4.69160e+05 2.96730e+02 9.82564e+01 Constr. rmsd 2.97217e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14598999 vol min/aver 0.338! load imb.: force 13.5% pme mesh/force 1.120 Step Time 14599000 29198.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69215e+03 2.43421e+04 1.78085e+04 1.92742e+02 3.35089e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63455e+04 -2.10261e+03 -2.59773e+05 6.22654e+02 -1.44522e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54270e+04 -8.90946e+04 4.69174e+05 2.96677e+02 -3.89193e+02 Constr. rmsd 2.99885e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14599999 vol min/aver 0.330! load imb.: force 12.0% pme mesh/force 1.103 Step Time 14600000 29200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40683e+03 2.40692e+04 1.80653e+04 1.72124e+02 3.50563e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60738e+04 -2.34038e+03 -2.59434e+05 6.20671e+02 -1.44861e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50774e+04 -8.97832e+04 4.69141e+05 2.94806e+02 -4.95331e+01 Constr. rmsd 2.91573e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14600999 vol min/aver 0.346! load imb.: force 11.8% pme mesh/force 1.129 Step Time 14601000 29202.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31052e+03 2.43405e+04 1.79002e+04 1.85526e+02 3.41714e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61861e+04 -2.46195e+03 -2.59221e+05 6.33418e+02 -1.44709e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48345e+04 -8.98747e+04 4.69292e+05 2.93506e+02 4.45591e+01 Constr. rmsd 2.98903e-06 DD step 14601999 vol min/aver 0.327 load imb.: force 8.9% pme mesh/force 1.089 Step Time 14602000 29204.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37814e+03 2.41777e+04 1.78984e+04 1.72126e+02 3.41791e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64658e+04 -2.59295e+03 -2.59326e+05 6.43666e+02 -1.44765e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52264e+04 -8.95388e+04 4.69225e+05 2.95603e+02 1.80434e+02 Constr. rmsd 2.90919e-06 DD step 14602999 vol min/aver 0.336 load imb.: force 10.6% pme mesh/force 1.056 Step Time 14603000 29206.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47928e+03 2.41781e+04 1.80776e+04 1.42177e+02 3.48558e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62384e+04 -2.63016e+03 -2.58702e+05 6.57221e+02 -1.44074e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54949e+04 -8.85789e+04 4.69207e+05 2.97041e+02 -2.42079e+01 Constr. rmsd 2.98819e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14603999 vol min/aver 0.317! load imb.: force 10.1% pme mesh/force 1.073 Step Time 14604000 29208.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50951e+03 2.43350e+04 1.79580e+04 2.04493e+02 3.46899e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63603e+04 -2.13653e+03 -2.59333e+05 6.43232e+02 -1.43990e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50140e+04 -8.89756e+04 4.69231e+05 2.94467e+02 1.43014e+01 Constr. rmsd 2.95687e-06 DD step 14604999 vol min/aver 0.309 load imb.: force 11.6% pme mesh/force 1.122 Step Time 14605000 29210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52677e+03 2.39007e+04 1.80008e+04 1.67860e+02 3.59795e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65294e+04 -2.23417e+03 -2.59583e+05 6.47502e+02 -1.44446e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55123e+04 -8.89337e+04 4.69348e+05 2.97134e+02 -8.31205e+01 Constr. rmsd 3.09765e-06 DD step 14605999 vol min/aver 0.314 load imb.: force 8.7% pme mesh/force 1.103 Step Time 14606000 29212.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33081e+03 2.40304e+04 1.80125e+04 1.82541e+02 3.44495e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62725e+04 -2.97932e+03 -2.59207e+05 6.02130e+02 -1.45311e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50452e+04 -9.02656e+04 4.69429e+05 2.94634e+02 1.61737e+02 Constr. rmsd 3.03434e-06 DD step 14606999 vol min/aver 0.315 load imb.: force 12.0% pme mesh/force 1.115 Step Time 14607000 29214.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51975e+03 2.45197e+04 1.79010e+04 1.90018e+02 3.41924e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61010e+04 -2.61961e+03 -2.59354e+05 6.69980e+02 -1.44653e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50698e+04 -8.95833e+04 4.69516e+05 2.94765e+02 -2.80514e+01 Constr. rmsd 3.07848e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14607999 vol min/aver 0.325! load imb.: force 10.5% pme mesh/force 1.114 Step Time 14608000 29216.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51173e+03 2.48200e+04 1.79316e+04 1.77937e+02 3.43557e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57917e+04 -2.82693e+03 -2.58178e+05 6.57695e+02 -1.43679e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53787e+04 -8.83001e+04 4.69526e+05 2.96419e+02 -3.28077e+01 Constr. rmsd 3.04486e-06 DD step 14608999 vol min/aver 0.324 load imb.: force 8.6% pme mesh/force 1.095 Step Time 14609000 29218.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67932e+03 2.42298e+04 1.80066e+04 2.14731e+02 3.47502e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62180e+04 -2.79206e+03 -2.58326e+05 6.28977e+02 -1.43666e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55161e+04 -8.81499e+04 4.69350e+05 2.97154e+02 3.53559e+02 Constr. rmsd 2.94929e-06 DD step 14609999 vol min/aver 0.313 load imb.: force 10.0% pme mesh/force 1.094 Step Time 14610000 29220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60396e+03 2.42804e+04 1.79089e+04 1.62397e+02 3.50261e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62243e+04 -1.49323e+03 -2.59608e+05 6.38562e+02 -1.43780e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52885e+04 -8.84915e+04 4.69467e+05 2.95936e+02 5.96018e+02 Constr. rmsd 2.97869e-06 DD step 14610999 vol min/aver 0.333 load imb.: force 10.8% pme mesh/force 1.059 Step Time 14611000 29222.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32654e+03 2.44318e+04 1.78326e+04 1.91177e+02 3.42005e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64165e+04 -1.78479e+03 -2.60246e+05 6.12910e+02 -1.44799e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52802e+04 -8.95191e+04 4.69604e+05 2.95891e+02 7.35469e+01 Constr. rmsd 3.08056e-06 DD step 14611999 vol min/aver 0.325 load imb.: force 8.8% pme mesh/force 1.075 Step Time 14612000 29224.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40153e+03 2.43828e+04 1.79458e+04 1.52959e+02 3.42001e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61430e+04 -2.50976e+03 -2.59174e+05 5.98380e+02 -1.44639e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49024e+04 -8.97364e+04 4.69798e+05 2.93869e+02 7.50911e+02 Constr. rmsd 2.98075e-06 DD step 14612999 vol min/aver 0.332 load imb.: force 11.6% pme mesh/force 1.076 Step Time 14613000 29226.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45299e+03 2.40227e+04 1.80490e+04 1.92855e+02 3.41775e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63319e+04 -2.78171e+03 -2.59413e+05 6.38386e+02 -1.45089e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51761e+04 -8.99134e+04 4.69717e+05 2.95334e+02 -3.73016e+02 Constr. rmsd 2.85336e-06 DD step 14613999 vol min/aver 0.333 load imb.: force 11.9% pme mesh/force 1.076 Step Time 14614000 29228.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40627e+03 2.43145e+04 1.78986e+04 1.87579e+02 3.51547e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62493e+04 -2.29439e+03 -2.59776e+05 6.33918e+02 -1.44865e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54148e+04 -8.94498e+04 4.69735e+05 2.96612e+02 -4.95906e+01 Constr. rmsd 2.95117e-06 DD step 14614999 vol min/aver 0.345 load imb.: force 9.7% pme mesh/force 1.127 Step Time 14615000 29230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47648e+03 2.42179e+04 1.79637e+04 1.78250e+02 3.41797e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60053e+04 -2.78192e+03 -2.58768e+05 6.06702e+02 -1.44683e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58224e+04 -8.88609e+04 4.69680e+05 2.98794e+02 -2.04431e+02 Constr. rmsd 3.14970e-06 DD step 14615999 vol min/aver 0.336 load imb.: force 11.2% pme mesh/force 1.063 Step Time 14616000 29232.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66888e+03 2.48612e+04 1.79192e+04 1.69717e+02 3.34617e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58832e+04 -2.37115e+03 -2.58343e+05 6.46611e+02 -1.43219e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58460e+04 -8.73730e+04 4.69706e+05 2.98920e+02 -2.15626e+02 Constr. rmsd 3.06477e-06 DD step 14616999 vol min/aver 0.321 load imb.: force 15.4% pme mesh/force 1.035 Step Time 14617000 29234.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26768e+03 2.43644e+04 1.79105e+04 2.33020e+02 3.46922e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61107e+04 -3.26041e+03 -2.57627e+05 6.45791e+02 -1.43886e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49311e+04 -8.89552e+04 4.69669e+05 2.94023e+02 -2.55855e+02 Constr. rmsd 2.88841e-06 DD step 14617999 vol min/aver 0.334 load imb.: force 9.7% pme mesh/force 1.093 Step Time 14618000 29236.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64310e+03 2.36828e+04 1.78986e+04 1.99437e+02 3.50818e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62504e+04 -2.88259e+03 -2.58178e+05 6.45772e+02 -1.44233e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53667e+04 -8.88659e+04 4.69734e+05 2.96354e+02 -3.33894e+02 Constr. rmsd 3.09344e-06 DD step 14618999 vol min/aver 0.330 load imb.: force 9.4% pme mesh/force 1.082 Step Time 14619000 29238.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48297e+03 2.43963e+04 1.78977e+04 1.77818e+02 3.48889e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58623e+04 -2.18858e+03 -2.59051e+05 5.73854e+02 -1.44360e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53172e+04 -8.90426e+04 4.69765e+05 2.96089e+02 1.16769e+01 Constr. rmsd 3.04906e-06 DD step 14619999 vol min/aver 0.331 load imb.: force 13.0% pme mesh/force 1.038 Step Time 14620000 29240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55160e+03 2.42375e+04 1.81004e+04 2.00385e+02 3.55292e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63753e+04 -2.81337e+03 -2.58763e+05 6.12105e+02 -1.43946e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56928e+04 -8.82529e+04 4.69911e+05 2.98100e+02 -2.93397e+02 Constr. rmsd 3.05299e-06 DD step 14620999 vol min/aver 0.328 load imb.: force 11.6% pme mesh/force 1.079 Step Time 14621000 29242.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40270e+03 2.43402e+04 1.80580e+04 1.71365e+02 3.50490e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65252e+04 -2.59849e+03 -2.59389e+05 6.15669e+02 -1.44370e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49772e+04 -8.93925e+04 4.69987e+05 2.94270e+02 2.35793e+02 Constr. rmsd 3.01677e-06 DD step 14621999 vol min/aver 0.320 load imb.: force 8.2% pme mesh/force 1.111 Step Time 14622000 29244.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59036e+03 2.46154e+04 1.80376e+04 2.31246e+02 3.46030e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61290e+04 -1.99936e+03 -2.59435e+05 6.39224e+02 -1.43731e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56280e+04 -8.81031e+04 4.70010e+05 2.97753e+02 3.79853e+02 Constr. rmsd 3.23051e-06 DD step 14622999 vol min/aver 0.324 load imb.: force 11.2% pme mesh/force 1.103 Step Time 14623000 29246.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39557e+03 2.41751e+04 1.80203e+04 2.03520e+02 3.60503e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63906e+04 -2.82088e+03 -2.58457e+05 6.05645e+02 -1.43882e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55740e+04 -8.83081e+04 4.70088e+05 2.97464e+02 -1.14258e+02 Constr. rmsd 3.10508e-06 DD step 14623999 vol min/aver 0.320 load imb.: force 24.3% pme mesh/force 1.007 Step Time 14624000 29248.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55398e+03 2.40204e+04 1.79673e+04 1.55831e+02 3.48127e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66024e+04 -1.81997e+03 -2.59682e+05 6.36416e+02 -1.44084e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51611e+04 -8.89231e+04 4.69962e+05 2.95254e+02 4.44215e+01 Constr. rmsd 2.93206e-06 DD step 14624999 vol min/aver 0.319 load imb.: force 18.6% pme mesh/force 0.998 Step Time 14625000 29250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31474e+03 2.46077e+04 1.80406e+04 1.96284e+02 3.47734e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60348e+04 -2.26934e+03 -2.58949e+05 6.24072e+02 -1.43923e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54600e+04 -8.84626e+04 4.70129e+05 2.96854e+02 3.69394e+02 Constr. rmsd 3.00568e-06 DD step 14625999 vol min/aver 0.318 load imb.: force 12.5% pme mesh/force 1.114 Step Time 14626000 29252.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41349e+03 2.47870e+04 1.81101e+04 1.73267e+02 3.43855e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62729e+04 -2.51489e+03 -2.58922e+05 6.43590e+02 -1.43598e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54270e+04 -8.81714e+04 4.70129e+05 2.96677e+02 4.39293e+02 Constr. rmsd 2.92518e-06 DD step 14626999 vol min/aver 0.331 load imb.: force 12.9% pme mesh/force 1.071 Step Time 14627000 29254.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56402e+03 2.41095e+04 1.78998e+04 1.80931e+02 3.34398e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63310e+04 -2.43209e+03 -2.58784e+05 6.43058e+02 -1.44143e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47858e+04 -8.93575e+04 4.70089e+05 2.93245e+02 -2.66294e+02 Constr. rmsd 3.05468e-06 DD step 14627999 vol min/aver 0.329 load imb.: force 9.3% pme mesh/force 1.096 Step Time 14628000 29256.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56349e+03 2.42492e+04 1.79328e+04 1.96767e+02 3.39224e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63498e+04 -1.98913e+03 -2.59784e+05 6.12935e+02 -1.44476e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48647e+04 -8.96109e+04 4.70072e+05 2.93668e+02 -4.54942e+02 Constr. rmsd 2.88198e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14628999 vol min/aver 0.328! load imb.: force 8.2% pme mesh/force 1.099 Step Time 14629000 29258.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.15674e+03 2.43462e+04 1.79136e+04 1.90945e+02 3.43064e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62606e+04 -2.01212e+03 -2.59466e+05 6.21641e+02 -1.44558e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52833e+04 -8.92746e+04 4.70141e+05 2.95908e+02 3.81577e+01 Constr. rmsd 3.02327e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14629999 vol min/aver 0.338! load imb.: force 12.1% pme mesh/force 1.080 Step Time 14630000 29260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56535e+03 2.43068e+04 1.76516e+04 1.89385e+02 3.39374e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63190e+04 -2.31220e+03 -2.59245e+05 6.15363e+02 -1.44516e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48211e+04 -8.96952e+04 4.70194e+05 2.93434e+02 -7.15791e+02 Constr. rmsd 2.99666e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14630999 vol min/aver 0.345! load imb.: force 9.4% pme mesh/force 1.104 Step Time 14631000 29262.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60015e+03 2.46054e+04 1.79287e+04 1.45521e+02 3.41873e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61360e+04 -2.21952e+03 -2.59074e+05 6.76841e+02 -1.43783e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50843e+04 -8.86983e+04 4.70405e+05 2.94843e+02 2.88168e+02 Constr. rmsd 3.01299e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14631999 vol min/aver 0.345! load imb.: force 10.9% pme mesh/force 1.131 Step Time 14632000 29264.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53582e+03 2.46374e+04 1.79560e+04 2.00413e+02 3.39095e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60831e+04 -3.03277e+03 -2.58689e+05 6.14911e+02 -1.44303e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43926e+04 -8.99104e+04 4.70384e+05 2.91141e+02 -7.03960e+02 Constr. rmsd 2.90557e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14632999 vol min/aver 0.309! load imb.: force 11.7% pme mesh/force 1.076 Step Time 14633000 29266.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51494e+03 2.40229e+04 1.79651e+04 1.70200e+02 3.49809e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64789e+04 -2.52740e+03 -2.58815e+05 6.63136e+02 -1.44029e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50353e+04 -8.89940e+04 4.70380e+05 2.94580e+02 -6.18883e+00 Constr. rmsd 2.88697e-06 DD step 14633999 vol min/aver 0.333 load imb.: force 9.5% pme mesh/force 1.162 Step Time 14634000 29268.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37490e+03 2.40175e+04 1.82006e+04 2.02366e+02 3.45776e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61760e+04 -2.49315e+03 -2.59619e+05 6.33365e+02 -1.45050e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48464e+04 -9.02031e+04 4.70456e+05 2.93570e+02 1.26677e+01 Constr. rmsd 3.01810e-06 DD step 14634999 vol min/aver 0.327 load imb.: force 13.9% pme mesh/force 1.063 Step Time 14635000 29270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53258e+03 2.39433e+04 1.80912e+04 1.80406e+02 3.56307e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62534e+04 -1.95191e+03 -2.60328e+05 5.94197e+02 -1.45122e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48785e+04 -9.02437e+04 4.70610e+05 2.93741e+02 2.53587e+02 Constr. rmsd 3.01868e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14635999 vol min/aver 0.313! load imb.: force 11.0% pme mesh/force 1.090 Step Time 14636000 29272.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45427e+03 2.42344e+04 1.79096e+04 2.18079e+02 3.41798e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63949e+04 -1.92406e+03 -2.60342e+05 5.99365e+02 -1.45037e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55004e+04 -8.95366e+04 4.70592e+05 2.97070e+02 3.40148e+02 Constr. rmsd 2.98037e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14636999 vol min/aver 0.317! load imb.: force 11.7% pme mesh/force 1.101 Step Time 14637000 29274.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53704e+03 2.45715e+04 1.79800e+04 1.92354e+02 3.45880e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59243e+04 -2.77395e+03 -2.58539e+05 6.38922e+02 -1.44010e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54694e+04 -8.85408e+04 4.70579e+05 2.96904e+02 -3.20125e+02 Constr. rmsd 2.94923e-06 DD step 14637999 vol min/aver 0.327 load imb.: force 11.0% pme mesh/force 1.120 Step Time 14638000 29276.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54566e+03 2.42463e+04 1.79696e+04 1.36980e+02 3.48323e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61318e+04 -2.46419e+03 -2.59147e+05 6.50564e+02 -1.44447e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47441e+04 -8.97031e+04 4.70543e+05 2.93022e+02 -5.68331e+01 Constr. rmsd 3.08455e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14638999 vol min/aver 0.343! load imb.: force 7.4% pme mesh/force 1.133 Step Time 14639000 29278.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.74081e+03 2.41818e+04 1.79031e+04 1.59920e+02 3.40122e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61050e+04 -2.29601e+03 -2.58970e+05 6.62843e+02 -1.44111e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53051e+04 -8.88060e+04 4.70697e+05 2.96025e+02 1.25848e+02 Constr. rmsd 2.93602e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14639999 vol min/aver 0.324! load imb.: force 10.9% pme mesh/force 1.092 Step Time 14640000 29280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44344e+03 2.44068e+04 1.80404e+04 1.51919e+02 3.37574e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57982e+04 -2.19348e+03 -2.59814e+05 6.12838e+02 -1.45178e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45937e+04 -9.05840e+04 4.70689e+05 2.92217e+02 7.35229e+01 Constr. rmsd 2.95742e-06 DD step 14640999 vol min/aver 0.328 load imb.: force 12.7% pme mesh/force 1.135 Step Time 14641000 29282.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47398e+03 2.41742e+04 1.80961e+04 1.54375e+02 3.45316e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58912e+04 -2.35165e+03 -2.59573e+05 6.57257e+02 -1.45024e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48386e+04 -9.01857e+04 4.70752e+05 2.93528e+02 -2.02314e+01 Constr. rmsd 2.99302e-06 DD step 14641999 vol min/aver 0.319 load imb.: force 13.1% pme mesh/force 1.075 Step Time 14642000 29284.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59984e+03 2.42143e+04 1.79550e+04 1.86567e+02 3.44056e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58447e+04 -3.16732e+03 -2.58180e+05 5.86537e+02 -1.44520e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53472e+04 -8.91730e+04 4.70769e+05 2.96250e+02 -2.90861e+02 Constr. rmsd 3.10124e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14642999 vol min/aver 0.310! load imb.: force 10.4% pme mesh/force 1.117 Step Time 14643000 29286.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58429e+03 2.46769e+04 1.80526e+04 1.59914e+02 3.50856e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59673e+04 -2.85999e+03 -2.58251e+05 6.42665e+02 -1.43518e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56941e+04 -8.78242e+04 4.70757e+05 2.98107e+02 -6.03137e+00 Constr. rmsd 3.03684e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14643999 vol min/aver 0.327! load imb.: force 17.0% pme mesh/force 1.061 Step Time 14644000 29288.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61141e+03 2.43040e+04 1.80175e+04 1.96577e+02 3.40990e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59626e+04 -1.76077e+03 -2.59440e+05 6.33376e+02 -1.44066e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54010e+04 -8.86646e+04 4.70765e+05 2.96538e+02 -1.54843e+02 Constr. rmsd 3.09260e-06 DD step 14644999 vol min/aver 0.337 load imb.: force 10.1% pme mesh/force 1.105 Step Time 14645000 29290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47716e+03 2.44459e+04 1.79548e+04 1.60211e+02 3.47522e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58029e+04 -2.25177e+03 -2.59086e+05 6.12709e+02 -1.44409e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56521e+04 -8.87567e+04 4.70891e+05 2.97882e+02 1.73615e+02 Constr. rmsd 2.99966e-06 DD step 14645999 vol min/aver 0.336 load imb.: force 9.7% pme mesh/force 1.092 Step Time 14646000 29292.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46403e+03 2.44173e+04 1.79076e+04 1.83356e+02 3.47730e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57722e+04 -2.19614e+03 -2.58905e+05 6.03750e+02 -1.44276e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51728e+04 -8.91029e+04 4.70877e+05 2.95317e+02 4.28729e+01 Constr. rmsd 2.97398e-06 DD step 14646999 vol min/aver 0.329 load imb.: force 10.5% pme mesh/force 1.107 Step Time 14647000 29294.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37098e+03 2.47817e+04 1.78910e+04 1.49298e+02 3.41946e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58401e+04 -2.31480e+03 -2.58542e+05 6.30864e+02 -1.43774e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58756e+04 -8.78980e+04 4.70984e+05 2.99078e+02 -2.81580e+01 Constr. rmsd 3.06465e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14647999 vol min/aver 0.339! load imb.: force 12.4% pme mesh/force 1.077 Step Time 14648000 29296.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46913e+03 2.41275e+04 1.81786e+04 2.00665e+02 3.45089e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58984e+04 -1.83112e+03 -2.59273e+05 5.76481e+02 -1.44202e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52075e+04 -8.89947e+04 4.71134e+05 2.95502e+02 1.87673e+02 Constr. rmsd 3.05053e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14648999 vol min/aver 0.337! load imb.: force 10.3% pme mesh/force 1.067 Step Time 14649000 29298.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44147e+03 2.45215e+04 1.80057e+04 1.79941e+02 3.49909e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58518e+04 -2.55890e+03 -2.58916e+05 6.11387e+02 -1.44364e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54554e+04 -8.89081e+04 4.71086e+05 2.96829e+02 -1.36353e+02 Constr. rmsd 3.03980e-06 DD step 14649999 vol min/aver 0.349 load imb.: force 13.0% pme mesh/force 1.075 Step Time 14650000 29300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53394e+03 2.45038e+04 1.79981e+04 2.25264e+02 3.41263e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59165e+04 -2.46184e+03 -2.58686e+05 6.12735e+02 -1.43945e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55898e+04 -8.83555e+04 4.71133e+05 2.97548e+02 -1.32049e+01 Constr. rmsd 3.11757e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14650999 vol min/aver 0.342! load imb.: force 10.2% pme mesh/force 1.070 Step Time 14651000 29302.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53302e+03 2.43581e+04 1.81449e+04 1.54444e+02 3.52122e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59729e+04 -1.87254e+03 -2.59004e+05 6.02419e+02 -1.43590e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53992e+04 -8.81907e+04 4.71152e+05 2.96528e+02 5.63023e+02 Constr. rmsd 3.01649e-06 DD step 14651999 vol min/aver 0.344 load imb.: force 10.3% pme mesh/force 1.088 Step Time 14652000 29304.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44251e+03 2.42703e+04 1.80219e+04 1.93982e+02 3.51965e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59103e+04 -1.81978e+03 -2.59718e+05 6.10843e+02 -1.44568e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57103e+04 -8.88578e+04 4.71163e+05 2.98194e+02 3.77967e+02 Constr. rmsd 2.95750e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14652999 vol min/aver 0.337! load imb.: force 13.7% pme mesh/force 1.103 Step Time 14653000 29306.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55127e+03 2.43503e+04 1.81104e+04 1.89789e+02 3.47123e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57479e+04 -3.34683e+03 -2.57315e+05 6.11936e+02 -1.43629e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53203e+04 -8.83090e+04 4.71229e+05 2.96106e+02 -1.76286e+02 Constr. rmsd 3.03818e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14653999 vol min/aver 0.329! load imb.: force 9.3% pme mesh/force 1.089 Step Time 14654000 29308.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57129e+03 2.40660e+04 1.81054e+04 2.06759e+02 3.48316e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60961e+04 -1.72806e+03 -2.59536e+05 6.14830e+02 -1.44120e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58037e+04 -8.83166e+04 4.71226e+05 2.98694e+02 4.11921e+02 Constr. rmsd 2.99296e-06 DD step 14654999 vol min/aver 0.318 load imb.: force 12.2% pme mesh/force 1.065 Step Time 14655000 29310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42144e+03 2.41669e+04 1.80052e+04 1.65099e+02 3.41609e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57942e+04 -1.85433e+03 -2.59361e+05 6.05536e+02 -1.44641e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49306e+04 -8.97101e+04 4.71178e+05 2.94020e+02 1.94970e+02 Constr. rmsd 2.85051e-06 DD step 14655999 vol min/aver 0.312 load imb.: force 11.3% pme mesh/force 1.071 Step Time 14656000 29312.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35912e+03 2.43951e+04 1.80185e+04 1.65925e+02 3.44410e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60652e+04 -2.37516e+03 -2.59113e+05 6.01446e+02 -1.44439e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43291e+04 -9.01098e+04 4.71249e+05 2.90801e+02 -9.52712e+01 Constr. rmsd 3.09171e-06 DD step 14656999 vol min/aver 0.313 load imb.: force 10.5% pme mesh/force 1.105 Step Time 14657000 29314.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36154e+03 2.43984e+04 1.81242e+04 1.82505e+02 3.49659e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58121e+04 -2.41360e+03 -2.58180e+05 6.51522e+02 -1.43567e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60294e+04 -8.75377e+04 4.71326e+05 2.99901e+02 5.42923e+02 Constr. rmsd 3.11539e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14657999 vol min/aver 0.319! load imb.: force 10.3% pme mesh/force 1.098 Step Time 14658000 29316.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48725e+03 2.43523e+04 1.81128e+04 1.88075e+02 3.48219e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59873e+04 -2.04059e+03 -2.58641e+05 6.03388e+02 -1.43468e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54780e+04 -8.79905e+04 4.71310e+05 2.96950e+02 3.81364e+01 Constr. rmsd 2.95487e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14658999 vol min/aver 0.327! load imb.: force 10.9% pme mesh/force 1.096 Step Time 14659000 29318.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38213e+03 2.44513e+04 1.80776e+04 1.88243e+02 3.49255e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58679e+04 -2.88199e+03 -2.58043e+05 6.41340e+02 -1.43824e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54631e+04 -8.83604e+04 4.71345e+05 2.96870e+02 -1.78139e+02 Constr. rmsd 3.01336e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14659999 vol min/aver 0.321! load imb.: force 9.3% pme mesh/force 1.086 Step Time 14660000 29320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43384e+03 2.40873e+04 1.79968e+04 1.89044e+02 3.40670e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59974e+04 -2.20057e+03 -2.58391e+05 6.15973e+02 -1.43864e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59951e+04 -8.78690e+04 4.71263e+05 2.99718e+02 1.88667e+02 Constr. rmsd 3.04697e-06 DD step 14660999 vol min/aver 0.355 load imb.: force 9.4% pme mesh/force 1.106 Step Time 14661000 29322.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53163e+03 2.45147e+04 1.79178e+04 1.66508e+02 3.40638e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55230e+04 -2.56139e+03 -2.57840e+05 6.33214e+02 -1.43708e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61211e+04 -8.75874e+04 4.71426e+05 3.00393e+02 -6.03755e+01 Constr. rmsd 3.04718e-06 DD step 14661999 vol min/aver 0.337 load imb.: force 11.0% pme mesh/force 1.128 Step Time 14662000 29324.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41406e+03 2.43976e+04 1.78534e+04 2.04162e+02 3.35294e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56597e+04 -2.41121e+03 -2.58335e+05 6.21531e+02 -1.44243e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57974e+04 -8.84455e+04 4.71560e+05 2.98660e+02 -3.24438e+02 Constr. rmsd 3.07656e-06 DD step 14662999 vol min/aver 0.337 load imb.: force 8.8% pme mesh/force 1.093 Step Time 14663000 29326.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41332e+03 2.42590e+04 1.79089e+04 1.64368e+02 3.48094e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57842e+04 -2.25847e+03 -2.59199e+05 6.66556e+02 -1.44781e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52060e+04 -8.95748e+04 4.71573e+05 2.95494e+02 2.99918e+02 Constr. rmsd 3.09661e-06 DD step 14663999 vol min/aver 0.339 load imb.: force 9.0% pme mesh/force 1.126 Step Time 14664000 29328.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54429e+03 2.47104e+04 1.78241e+04 1.71275e+02 3.38223e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56585e+04 -2.99521e+03 -2.57578e+05 6.30435e+02 -1.43652e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54377e+04 -8.82139e+04 4.71561e+05 2.96735e+02 -2.84055e+02 Constr. rmsd 2.99471e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14664999 vol min/aver 0.316! load imb.: force 12.4% pme mesh/force 1.116 Step Time 14665000 29330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51629e+03 2.42666e+04 1.81346e+04 1.91077e+02 3.51322e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61022e+04 -2.15210e+03 -2.58351e+05 6.56903e+02 -1.43122e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58761e+04 -8.72463e+04 4.71585e+05 2.99081e+02 9.69915e+01 Constr. rmsd 3.01438e-06 DD step 14665999 vol min/aver 0.333 load imb.: force 7.6% pme mesh/force 1.153 Step Time 14666000 29332.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41247e+03 2.46067e+04 1.80638e+04 2.08004e+02 3.48915e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58944e+04 -2.53620e+03 -2.58028e+05 6.58343e+02 -1.43231e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53757e+04 -8.78555e+04 4.71702e+05 2.96402e+02 9.72521e+01 Constr. rmsd 3.05588e-06 DD step 14666999 vol min/aver 0.328 load imb.: force 10.4% pme mesh/force 1.094 Step Time 14667000 29334.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58481e+03 2.42893e+04 1.81642e+04 1.97391e+02 3.45086e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61767e+04 -2.18068e+03 -2.58098e+05 6.35540e+02 -1.42780e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52347e+04 -8.75455e+04 4.71758e+05 2.95648e+02 -7.34474e+00 Constr. rmsd 2.97352e-06 DD step 14667999 vol min/aver 0.325 load imb.: force 12.8% pme mesh/force 1.095 Step Time 14668000 29336.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50679e+03 2.44429e+04 1.81864e+04 1.68149e+02 3.46038e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59762e+04 -2.23258e+03 -2.58949e+05 6.28090e+02 -1.43813e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56591e+04 -8.81537e+04 4.71865e+05 2.97919e+02 -2.52175e+01 Constr. rmsd 3.07710e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14668999 vol min/aver 0.333! load imb.: force 12.3% pme mesh/force 1.113 Step Time 14669000 29338.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50230e+03 2.41902e+04 1.80242e+04 2.38074e+02 3.39511e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61002e+04 -3.14100e+03 -2.58594e+05 6.31150e+02 -1.44653e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51372e+04 -8.95160e+04 4.71856e+05 2.95126e+02 -3.77130e+02 Constr. rmsd 2.88333e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14669999 vol min/aver 0.337! load imb.: force 10.8% pme mesh/force 1.116 Step Time 14670000 29340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47952e+03 2.45542e+04 1.79592e+04 1.95031e+02 3.41504e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60453e+04 -2.43309e+03 -2.58092e+05 6.31296e+02 -1.43245e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49541e+04 -8.82909e+04 4.71967e+05 2.94146e+02 7.64530e+01 Constr. rmsd 3.05492e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14670999 vol min/aver 0.336! load imb.: force 9.4% pme mesh/force 1.122 Step Time 14671000 29342.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48328e+03 2.43159e+04 1.79414e+04 1.45906e+02 3.42781e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60764e+04 -2.59801e+03 -2.59067e+05 6.43842e+02 -1.44630e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48828e+04 -8.97473e+04 4.72124e+05 2.93764e+02 2.50076e+02 Constr. rmsd 2.90633e-06 DD step 14671999 vol min/aver 0.344 load imb.: force 12.8% pme mesh/force 1.128 Step Time 14672000 29344.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64808e+03 2.43059e+04 1.79883e+04 1.79254e+02 3.37375e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60903e+04 -2.22202e+03 -2.59656e+05 6.40881e+02 -1.44652e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57484e+04 -8.89032e+04 4.72162e+05 2.98397e+02 6.41373e+01 Constr. rmsd 2.96554e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14672999 vol min/aver 0.322! load imb.: force 10.7% pme mesh/force 1.150 Step Time 14673000 29346.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42207e+03 2.45767e+04 1.79462e+04 1.64616e+02 3.45311e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59819e+04 -2.26602e+03 -2.59421e+05 6.29766e+02 -1.44513e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56576e+04 -8.88553e+04 4.72213e+05 2.97912e+02 -4.05806e+01 Constr. rmsd 3.03623e-06 DD step 14673999 vol min/aver 0.331 load imb.: force 11.9% pme mesh/force 1.101 Step Time 14674000 29348.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32999e+03 2.44365e+04 1.80029e+04 2.08433e+02 3.37739e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58750e+04 -2.06558e+03 -2.59262e+05 6.36193e+02 -1.44461e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52828e+04 -8.91782e+04 4.72268e+05 2.95905e+02 3.45015e+02 Constr. rmsd 2.96548e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 14674999 vol min/aver 0.344! load imb.: force 11.1% pme mesh/force 1.101 Step Time 14675000 29350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42712e+03 2.41693e+04 1.80476e+04 1.99249e+02 3.31409e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57587e+04 -2.18242e+03 -2.59035e+05 6.72478e+02 -1.44629e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46377e+04 -8.99909e+04 4.72086e+05 2.92453e+02 -3.83638e+02 Constr. rmsd 2.93119e-06 DD step 14675999 vol min/aver 0.329 load imb.: force 12.8% pme mesh/force 1.109 Step Time 14676000 29352.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33516e+03 2.43081e+04 1.79486e+04 2.00759e+02 3.41125e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60836e+04 -1.70946e+03 -2.59864e+05 6.39241e+02 -1.44647e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54699e+04 -8.91769e+04 4.72139e+05 2.96907e+02 5.14035e+02 Constr. rmsd 2.96509e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14676999 vol min/aver 0.341! load imb.: force 12.2% pme mesh/force 1.105 Step Time 14677000 29354.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41472e+03 2.44896e+04 1.78455e+04 1.48853e+02 3.45146e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61129e+04 -2.18010e+03 -2.59645e+05 6.27736e+02 -1.44734e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54099e+04 -8.93243e+04 4.72248e+05 2.96586e+02 2.54528e+02 Constr. rmsd 3.01850e-06 DD step 14677999 vol min/aver 0.327 load imb.: force 11.1% pme mesh/force 1.099 Step Time 14678000 29356.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57858e+03 2.43780e+04 1.80278e+04 1.97433e+02 3.47334e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60104e+04 -2.59164e+03 -2.59112e+05 6.33696e+02 -1.44404e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51152e+04 -8.92888e+04 4.72372e+05 2.95008e+02 -7.07372e+01 Constr. rmsd 2.96751e-06 DD step 14678999 vol min/aver 0.319 load imb.: force 10.6% pme mesh/force 1.124 Step Time 14679000 29358.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44709e+03 2.43754e+04 1.79676e+04 1.74110e+02 3.40981e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58688e+04 -2.68619e+03 -2.58628e+05 5.97215e+02 -1.44474e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45713e+04 -8.99024e+04 4.72240e+05 2.92097e+02 -1.98813e+01 Constr. rmsd 2.99164e-06 DD step 14679999 vol min/aver 0.345 load imb.: force 11.1% pme mesh/force 1.095 Step Time 14680000 29360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57800e+03 2.41591e+04 1.79022e+04 1.87473e+02 3.48945e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60211e+04 -2.65933e+03 -2.58820e+05 6.27350e+02 -1.44514e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55760e+04 -8.89383e+04 4.72355e+05 2.97475e+02 -7.57088e+01 Constr. rmsd 2.97142e-06 DD step 14680999 vol min/aver 0.335 load imb.: force 9.5% pme mesh/force 1.087 Step Time 14681000 29362.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46381e+03 2.43002e+04 1.80444e+04 2.12087e+02 3.43022e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60029e+04 -2.22081e+03 -2.58705e+05 6.14724e+02 -1.43858e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52680e+04 -8.85899e+04 4.72234e+05 2.95826e+02 5.18093e+02 Constr. rmsd 2.87396e-06 DD step 14681999 vol min/aver 0.335 load imb.: force 9.3% pme mesh/force 1.150 Step Time 14682000 29364.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52906e+03 2.43892e+04 1.79734e+04 1.53655e+02 3.54185e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59173e+04 -2.17455e+03 -2.59173e+05 6.60027e+02 -1.44183e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55568e+04 -8.86258e+04 4.72200e+05 2.97372e+02 2.94866e+02 Constr. rmsd 3.05249e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14682999 vol min/aver 0.337! load imb.: force 8.2% pme mesh/force 1.127 Step Time 14683000 29366.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55825e+03 2.44242e+04 1.79384e+04 2.60840e+02 3.41439e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59009e+04 -2.28821e+03 -2.59108e+05 6.02907e+02 -1.44297e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52341e+04 -8.90626e+04 4.72328e+05 2.95645e+02 -2.67524e+02 Constr. rmsd 3.07156e-06 DD step 14683999 vol min/aver 0.347 load imb.: force 13.2% pme mesh/force 1.137 Step Time 14684000 29368.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48255e+03 2.44590e+04 1.77947e+04 1.88312e+02 3.40917e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59874e+04 -2.25817e+03 -2.58614e+05 5.93255e+02 -1.43958e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55635e+04 -8.83942e+04 4.72395e+05 2.97408e+02 2.30946e+02 Constr. rmsd 3.05901e-06 DD step 14684999 vol min/aver 0.325 load imb.: force 10.0% pme mesh/force 1.102 Step Time 14685000 29370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51862e+03 2.39786e+04 1.78224e+04 2.04557e+02 3.38117e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58629e+04 -2.25996e+03 -2.59025e+05 6.22040e+02 -1.44894e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48839e+04 -9.00106e+04 4.72359e+05 2.93770e+02 -1.08775e+02 Constr. rmsd 2.98349e-06 DD step 14685999 vol min/aver 0.301 load imb.: force 8.5% pme mesh/force 1.139 Step Time 14686000 29372.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55250e+03 2.41948e+04 1.77975e+04 1.81018e+02 3.36327e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60656e+04 -2.90118e+03 -2.58377e+05 6.13346e+02 -1.44510e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48528e+04 -8.96576e+04 4.72609e+05 2.93603e+02 -7.56583e+01 Constr. rmsd 2.98213e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14686999 vol min/aver 0.312! load imb.: force 10.4% pme mesh/force 1.088 Step Time 14687000 29374.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43268e+03 2.41364e+04 1.77505e+04 2.00621e+02 3.27655e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60673e+04 -1.92386e+03 -2.59698e+05 5.98898e+02 -1.45159e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55993e+04 -8.95592e+04 4.72445e+05 2.97599e+02 -2.26743e+02 Constr. rmsd 3.03972e-06 DD step 14687999 vol min/aver 0.343 load imb.: force 12.8% pme mesh/force 1.057 Step Time 14688000 29376.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46943e+03 2.45595e+04 1.78550e+04 1.77203e+02 3.41344e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58018e+04 -2.54914e+03 -2.59232e+05 6.26315e+02 -1.44878e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54572e+04 -8.94211e+04 4.72545e+05 2.96839e+02 9.77729e+01 Constr. rmsd 2.87018e-06 DD step 14688999 vol min/aver 0.301 load imb.: force 9.3% pme mesh/force 1.102 Step Time 14689000 29378.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34022e+03 2.41350e+04 1.78756e+04 2.11007e+02 3.59258e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58852e+04 -2.19968e+03 -2.59333e+05 6.50663e+02 -1.44843e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52221e+04 -8.96204e+04 4.72515e+05 2.95580e+02 4.72923e+02 Constr. rmsd 3.03274e-06 DD step 14689999 vol min/aver 0.329 load imb.: force 11.2% pme mesh/force 1.139 Step Time 14690000 29380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57046e+03 2.42738e+04 1.80250e+04 2.01093e+02 3.45181e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57804e+04 -1.98722e+03 -2.59729e+05 6.06543e+02 -1.44807e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54180e+04 -8.93887e+04 4.72568e+05 2.96629e+02 -2.85701e+02 Constr. rmsd 2.97364e-06 DD step 14690999 vol min/aver 0.308 load imb.: force 9.9% pme mesh/force 1.097 Step Time 14691000 29382.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45037e+03 2.43546e+04 1.78206e+04 1.79846e+02 3.48872e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56729e+04 -2.28951e+03 -2.59386e+05 6.10353e+02 -1.45098e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56258e+04 -8.94724e+04 4.72592e+05 2.97741e+02 2.28319e+02 Constr. rmsd 3.08564e-06 DD step 14691999 vol min/aver 0.332 load imb.: force 12.5% pme mesh/force 1.046 Step Time 14692000 29384.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55538e+03 2.43308e+04 1.79034e+04 1.76601e+02 3.42716e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53452e+04 -2.24074e+03 -2.58571e+05 5.97086e+02 -1.44476e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56329e+04 -8.88433e+04 4.72567e+05 2.97779e+02 -1.41855e+02 Constr. rmsd 2.97052e-06 DD step 14692999 vol min/aver 0.324 load imb.: force 9.7% pme mesh/force 1.073 Step Time 14693000 29386.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51193e+03 2.45856e+04 1.79318e+04 2.30482e+02 3.40851e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53841e+04 -2.40981e+03 -2.58851e+05 6.10109e+02 -1.44599e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51166e+04 -8.94821e+04 4.72766e+05 2.95016e+02 -9.37053e+01 Constr. rmsd 2.89025e-06 DD step 14693999 vol min/aver 0.307 load imb.: force 10.8% pme mesh/force 1.088 Step Time 14694000 29388.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49373e+03 2.43139e+04 1.79497e+04 1.80512e+02 3.30154e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57399e+04 -2.43545e+03 -2.59186e+05 6.14841e+02 -1.45027e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51191e+04 -8.99081e+04 4.72846e+05 2.95029e+02 -1.04169e+02 Constr. rmsd 3.03788e-06 DD step 14694999 vol min/aver 0.331 load imb.: force 11.8% pme mesh/force 1.068 Step Time 14695000 29390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44558e+03 2.39268e+04 1.80742e+04 1.81744e+02 3.44321e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56394e+04 -2.20326e+03 -2.59307e+05 6.32883e+02 -1.45166e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49951e+04 -9.01711e+04 4.72840e+05 2.94365e+02 2.82460e+02 Constr. rmsd 3.03379e-06 DD step 14695999 vol min/aver 0.322 load imb.: force 9.6% pme mesh/force 1.093 Step Time 14696000 29392.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54060e+03 2.43429e+04 1.81211e+04 2.00464e+02 3.25713e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55512e+04 -2.80659e+03 -2.57997e+05 6.34835e+02 -1.44156e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53581e+04 -8.87975e+04 4.72945e+05 2.96308e+02 -3.49929e+02 Constr. rmsd 3.06959e-06 DD step 14696999 vol min/aver 0.337 load imb.: force 8.7% pme mesh/force 1.074 Step Time 14697000 29394.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51734e+03 2.44452e+04 1.79465e+04 1.93463e+02 3.37549e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57619e+04 -2.52895e+03 -2.58343e+05 6.12949e+02 -1.44019e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49396e+04 -8.90797e+04 4.73013e+05 2.94068e+02 -1.07690e+02 Constr. rmsd 3.09305e-06 DD step 14697999 vol min/aver 0.324 load imb.: force 9.8% pme mesh/force 1.071 Step Time 14698000 29396.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45020e+03 2.40024e+04 1.79829e+04 1.39285e+02 3.41094e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58435e+04 -2.75654e+03 -2.58878e+05 6.07644e+02 -1.45197e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49568e+04 -9.02406e+04 4.72868e+05 2.94161e+02 -1.11500e+02 Constr. rmsd 3.03233e-06 DD step 14698999 vol min/aver 0.297 load imb.: force 11.2% pme mesh/force 1.113 Step Time 14699000 29398.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45710e+03 2.44858e+04 1.79645e+04 1.93567e+02 3.46458e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59413e+04 -2.87761e+03 -2.58595e+05 5.88631e+02 -1.44377e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51110e+04 -8.92664e+04 4.73039e+05 2.94986e+02 -3.13207e+02 Constr. rmsd 2.96314e-06 DD step 14699999 vol min/aver 0.311 load imb.: force 11.4% pme mesh/force 1.124 Step Time 14700000 29400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49351e+03 2.40613e+04 1.78352e+04 1.86741e+02 3.58152e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59399e+04 -1.72925e+03 -2.59705e+05 6.15418e+02 -1.44721e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51635e+04 -8.95573e+04 4.72997e+05 2.95267e+02 2.17820e+02 Constr. rmsd 3.02962e-06 DD step 14700999 vol min/aver 0.327 load imb.: force 9.2% pme mesh/force 1.112 Step Time 14701000 29402.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51085e+03 2.45815e+04 1.81728e+04 1.90199e+02 3.56777e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57475e+04 -1.95778e+03 -2.58867e+05 5.79219e+02 -1.43475e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53817e+04 -8.80934e+04 4.73145e+05 2.96434e+02 2.99936e+02 Constr. rmsd 2.95196e-06 DD step 14701999 vol min/aver 0.306 load imb.: force 10.3% pme mesh/force 1.080 Step Time 14702000 29404.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52522e+03 2.42631e+04 1.82251e+04 1.84461e+02 3.50874e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57506e+04 -2.67749e+03 -2.58086e+05 6.06740e+02 -1.43700e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58383e+04 -8.78613e+04 4.73145e+05 2.98879e+02 4.04545e+02 Constr. rmsd 2.97970e-06 DD step 14702999 vol min/aver 0.297 load imb.: force 11.0% pme mesh/force 1.098 Step Time 14703000 29406.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52811e+03 2.45483e+04 1.79472e+04 2.17622e+02 3.46778e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59535e+04 -2.19588e+03 -2.58539e+05 6.33370e+02 -1.43440e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57477e+04 -8.76918e+04 4.73095e+05 2.98394e+02 5.26975e+02 Constr. rmsd 2.95056e-06 DD step 14703999 vol min/aver 0.304 load imb.: force 12.4% pme mesh/force 1.088 Step Time 14704000 29408.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39104e+03 2.43726e+04 1.80000e+04 2.32272e+02 3.45053e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59765e+04 -2.38322e+03 -2.59401e+05 6.37746e+02 -1.44724e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56661e+04 -8.90579e+04 4.73088e+05 2.97957e+02 1.68093e+02 Constr. rmsd 3.01289e-06 DD step 14704999 vol min/aver 0.315 load imb.: force 11.5% pme mesh/force 1.103 Step Time 14705000 29410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44241e+03 2.44282e+04 1.79577e+04 1.77047e+02 3.48243e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56586e+04 -2.63983e+03 -2.57970e+05 6.53925e+02 -1.43810e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50818e+04 -8.87279e+04 4.73122e+05 2.94829e+02 6.33742e+01 Constr. rmsd 2.97949e-06 DD step 14705999 vol min/aver 0.293 load imb.: force 9.9% pme mesh/force 1.096 Step Time 14706000 29412.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60788e+03 2.42215e+04 1.79881e+04 1.75237e+02 3.40319e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56884e+04 -2.50879e+03 -2.58826e+05 6.27252e+02 -1.44623e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50421e+04 -8.95812e+04 4.73221e+05 2.94617e+02 -9.15549e+01 Constr. rmsd 3.07700e-06 DD step 14706999 vol min/aver 0.292 load imb.: force 11.5% pme mesh/force 1.090 Step Time 14707000 29414.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30480e+03 2.45999e+04 1.79467e+04 2.34698e+02 3.47610e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58118e+04 -2.04639e+03 -2.59861e+05 6.10168e+02 -1.44923e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58938e+04 -8.90292e+04 4.73188e+05 2.99176e+02 7.21536e+01 Constr. rmsd 3.04238e-06 DD step 14707999 vol min/aver 0.290 load imb.: force 12.2% pme mesh/force 1.083 Step Time 14708000 29416.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54442e+03 2.48932e+04 1.81533e+04 1.77008e+02 3.49764e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58797e+04 -2.16571e+03 -2.58798e+05 5.94169e+02 -1.43224e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58039e+04 -8.74205e+04 4.73401e+05 2.98695e+02 3.14851e+02 Constr. rmsd 2.98699e-06 DD step 14708999 vol min/aver 0.281 load imb.: force 11.6% pme mesh/force 1.087 Step Time 14709000 29418.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58050e+03 2.43258e+04 1.81165e+04 1.68975e+02 3.43788e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58429e+04 -1.93437e+03 -2.58754e+05 5.95091e+02 -1.43621e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56627e+04 -8.79579e+04 4.73185e+05 2.97939e+02 -6.68651e+01 Constr. rmsd 3.00076e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 14709999 vol min/aver 0.296! load imb.: force 7.7% pme mesh/force 1.102 Step Time 14710000 29420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49091e+03 2.42279e+04 1.79464e+04 1.80110e+02 3.42819e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57865e+04 -2.57893e+03 -2.58618e+05 6.12819e+02 -1.44525e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56649e+04 -8.88598e+04 4.73256e+05 2.97950e+02 -2.63959e+02 Constr. rmsd 3.14154e-06 DD step 14710999 vol min/aver 0.307 load imb.: force 11.7% pme mesh/force 1.072 Step Time 14711000 29422.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37189e+03 2.42274e+04 1.79560e+04 1.62759e+02 3.42066e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56236e+04 -2.34572e+03 -2.58932e+05 6.13565e+02 -1.44902e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58818e+04 -8.90199e+04 4.73233e+05 2.99112e+02 -8.51112e+00 Constr. rmsd 3.02926e-06 DD step 14711999 vol min/aver 0.321 load imb.: force 10.8% pme mesh/force 1.056 Step Time 14712000 29424.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49091e+03 2.40304e+04 1.79550e+04 1.78876e+02 3.45422e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56791e+04 -2.06899e+03 -2.59250e+05 6.26595e+02 -1.44904e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55502e+04 -8.93534e+04 4.73563e+05 2.97337e+02 5.42001e+02 Constr. rmsd 2.89134e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14712999 vol min/aver 0.314! load imb.: force 11.4% pme mesh/force 1.081 Step Time 14713000 29426.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46844e+03 2.42373e+04 1.80398e+04 1.70480e+02 3.55618e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59617e+04 -3.32949e+03 -2.58228e+05 5.56980e+02 -1.44567e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52694e+04 -8.92977e+04 4.73409e+05 2.95833e+02 -4.06227e+02 Constr. rmsd 2.98725e-06 DD step 14713999 vol min/aver 0.315 load imb.: force 11.4% pme mesh/force 1.112 Step Time 14714000 29428.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33321e+03 2.47793e+04 1.80487e+04 1.72539e+02 3.39678e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56105e+04 -2.91962e+03 -2.58230e+05 6.64508e+02 -1.44144e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50959e+04 -8.90486e+04 4.73446e+05 2.94905e+02 -2.93092e+02 Constr. rmsd 3.01375e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14714999 vol min/aver 0.315! load imb.: force 9.0% pme mesh/force 1.119 Step Time 14715000 29430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44698e+03 2.41589e+04 1.78609e+04 1.56643e+02 3.45588e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59116e+04 -2.45223e+03 -2.58809e+05 6.55657e+02 -1.44615e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52029e+04 -8.94117e+04 4.73417e+05 2.95478e+02 -2.88817e+02 Constr. rmsd 3.09636e-06 DD step 14715999 vol min/aver 0.355 load imb.: force 11.4% pme mesh/force 1.085 Step Time 14716000 29432.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49934e+03 2.45165e+04 1.78975e+04 1.99100e+02 3.48267e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57550e+04 -2.33800e+03 -2.58633e+05 6.58525e+02 -1.43962e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54084e+04 -8.85539e+04 4.73350e+05 2.96578e+02 2.35653e+02 Constr. rmsd 2.97404e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 14716999 vol min/aver 0.327! load imb.: force 10.7% pme mesh/force 1.058 Step Time 14717000 29434.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46342e+03 2.44129e+04 1.77700e+04 1.82984e+02 3.41365e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59158e+04 -1.89193e+03 -2.59060e+05 6.36682e+02 -1.44157e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53463e+04 -8.88106e+04 4.73392e+05 2.96245e+02 1.15451e+02 Constr. rmsd 3.05750e-06 DD step 14717999 vol min/aver 0.329 load imb.: force 10.6% pme mesh/force 1.081 Step Time 14718000 29436.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28745e+03 2.44760e+04 1.76904e+04 1.84843e+02 3.47557e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58805e+04 -2.15798e+03 -2.58675e+05 6.32031e+02 -1.44206e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55699e+04 -8.86359e+04 4.73508e+05 2.97442e+02 2.55687e+02 Constr. rmsd 2.97324e-06 DD step 14718999 vol min/aver 0.329 load imb.: force 10.6% pme mesh/force 1.050 Step Time 14719000 29438.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48420e+03 2.46155e+04 1.78213e+04 1.77071e+02 3.43176e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59328e+04 -1.85752e+03 -2.58779e+05 6.04505e+02 -1.43569e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46768e+04 -8.88921e+04 4.73577e+05 2.92662e+02 4.28575e+02 Constr. rmsd 2.89585e-06 DD step 14719999 vol min/aver 0.323 load imb.: force 11.0% pme mesh/force 1.095 Step Time 14720000 29440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43900e+03 2.44998e+04 1.78629e+04 1.87486e+02 3.41639e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58775e+04 -2.40145e+03 -2.58447e+05 6.01264e+02 -1.43964e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57154e+04 -8.82487e+04 4.73626e+05 2.98221e+02 2.27299e+02 Constr. rmsd 3.05779e-06 DD step 14720999 vol min/aver 0.321 load imb.: force 12.8% pme mesh/force 1.081 Step Time 14721000 29442.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57395e+03 2.46727e+04 1.79775e+04 1.87072e+02 3.32649e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56211e+04 -2.69509e+03 -2.57995e+05 6.34327e+02 -1.43697e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58539e+04 -8.78430e+04 4.73582e+05 2.98962e+02 -1.78063e+02 Constr. rmsd 3.05221e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14721999 vol min/aver 0.324! load imb.: force 8.8% pme mesh/force 1.103 Step Time 14722000 29444.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37384e+03 2.45540e+04 1.78701e+04 2.15480e+02 3.50088e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56618e+04 -2.67694e+03 -2.57689e+05 6.44059e+02 -1.43546e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.66066e+04 -8.69395e+04 4.73698e+05 3.02991e+02 2.40204e+02 Constr. rmsd 3.00716e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14722999 vol min/aver 0.311! load imb.: force 12.0% pme mesh/force 1.063 Step Time 14723000 29446.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47642e+03 2.40665e+04 1.81043e+04 1.66232e+02 3.41851e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55218e+04 -2.75184e+03 -2.57916e+05 6.16522e+02 -1.44298e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56807e+04 -8.86172e+04 4.73782e+05 2.98035e+02 -4.46559e+02 Constr. rmsd 2.88531e-06 DD step 14723999 vol min/aver 0.325 load imb.: force 12.0% pme mesh/force 1.070 Step Time 14724000 29448.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60050e+03 2.42185e+04 1.81355e+04 1.99085e+02 3.43795e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56040e+04 -2.78500e+03 -2.58170e+05 6.22012e+02 -1.44138e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53108e+04 -8.88270e+04 4.73818e+05 2.96055e+02 -2.77185e+02 Constr. rmsd 2.95002e-06 DD step 14724999 vol min/aver 0.337 load imb.: force 13.8% pme mesh/force 1.076 Step Time 14725000 29450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43141e+03 2.44829e+04 1.80272e+04 1.98668e+02 3.44607e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56726e+04 -2.29052e+03 -2.58829e+05 6.39864e+02 -1.44220e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49343e+04 -8.92861e+04 4.73870e+05 2.94040e+02 3.89774e+02 Constr. rmsd 2.86271e-06 DD step 14725999 vol min/aver 0.344 load imb.: force 9.7% pme mesh/force 1.093 Step Time 14726000 29452.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31179e+03 2.42788e+04 1.81133e+04 1.78701e+02 3.50515e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59728e+04 -3.42146e+03 -2.57346e+05 6.46200e+02 -1.43761e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52997e+04 -8.84612e+04 4.73895e+05 2.95996e+02 1.65943e+02 Constr. rmsd 3.00104e-06 DD step 14726999 vol min/aver 0.326 load imb.: force 12.7% pme mesh/force 1.057 Step Time 14727000 29454.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63075e+03 2.44027e+04 1.80762e+04 1.74260e+02 3.27750e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55372e+04 -1.93397e+03 -2.58359e+05 6.44128e+02 -1.43550e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58244e+04 -8.77260e+04 4.73904e+05 2.98804e+02 -4.16410e+02 Constr. rmsd 3.00489e-06 DD step 14727999 vol min/aver 0.332 load imb.: force 11.0% pme mesh/force 1.068 Step Time 14728000 29456.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.83762e+03 2.44874e+04 1.80901e+04 2.12549e+02 3.32908e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58791e+04 -3.14801e+03 -2.57013e+05 6.37434e+02 -1.42688e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56769e+04 -8.70114e+04 4.73974e+05 2.98015e+02 -4.35799e+02 Constr. rmsd 3.12134e-06 DD step 14728999 vol min/aver 0.340 load imb.: force 10.0% pme mesh/force 1.054 Step Time 14729000 29458.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50201e+03 2.45857e+04 1.80256e+04 2.43813e+02 3.41958e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59173e+04 -2.42105e+03 -2.58625e+05 6.28810e+02 -1.43723e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59302e+04 -8.77933e+04 4.74062e+05 2.99370e+02 -1.17592e+01 Constr. rmsd 3.10755e-06 DD step 14729999 vol min/aver 0.322 load imb.: force 10.6% pme mesh/force 1.042 Step Time 14730000 29460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44132e+03 2.41444e+04 1.79719e+04 1.79332e+02 3.32547e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60213e+04 -2.57793e+03 -2.58514e+05 6.20842e+02 -1.44387e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50355e+04 -8.93515e+04 4.74021e+05 2.94582e+02 -3.25030e+02 Constr. rmsd 3.02206e-06 DD step 14730999 vol min/aver 0.327 load imb.: force 11.3% pme mesh/force 1.096 Step Time 14731000 29462.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51628e+03 2.42284e+04 1.78803e+04 1.69430e+02 3.45355e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56499e+04 -2.21371e+03 -2.58374e+05 5.99036e+02 -1.44091e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49829e+04 -8.91083e+04 4.74099e+05 2.94300e+02 3.21917e+02 Constr. rmsd 3.00401e-06 DD step 14731999 vol min/aver 0.340 load imb.: force 8.6% pme mesh/force 1.073 Step Time 14732000 29464.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62930e+03 2.44631e+04 1.81972e+04 1.57633e+02 3.34462e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57301e+04 -2.98512e+03 -2.58260e+05 6.26908e+02 -1.44096e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43743e+04 -8.97220e+04 4.74246e+05 2.91042e+02 -4.36528e+02 Constr. rmsd 3.02866e-06 DD step 14732999 vol min/aver 0.335 load imb.: force 11.0% pme mesh/force 1.111 Step Time 14733000 29466.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52225e+03 2.41335e+04 1.80510e+04 1.98529e+02 3.39285e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58186e+04 -3.23088e+03 -2.58278e+05 6.01233e+02 -1.44791e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50227e+04 -8.97681e+04 4.74336e+05 2.94513e+02 -4.58281e+02 Constr. rmsd 3.04271e-06 DD step 14733999 vol min/aver 0.353 load imb.: force 11.5% pme mesh/force 1.090 Step Time 14734000 29468.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43815e+03 2.42087e+04 1.79191e+04 1.92358e+02 3.38760e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57757e+04 -3.22824e+03 -2.58242e+05 6.15488e+02 -1.44933e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45187e+04 -9.04144e+04 4.74444e+05 2.91815e+02 -3.78828e+02 Constr. rmsd 3.00513e-06 DD step 14734999 vol min/aver 0.348 load imb.: force 10.7% pme mesh/force 1.099 Step Time 14735000 29470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48947e+03 2.45032e+04 1.78979e+04 1.77770e+02 3.40828e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56888e+04 -1.45108e+03 -2.60147e+05 6.53190e+02 -1.44779e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48127e+04 -8.99664e+04 4.74304e+05 2.93389e+02 -9.46039e+01 Constr. rmsd 2.92179e-06 DD step 14735999 vol min/aver 0.333 load imb.: force 11.6% pme mesh/force 1.090 Step Time 14736000 29472.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41834e+03 2.46612e+04 1.78708e+04 2.09247e+02 3.53918e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59404e+04 -2.64221e+03 -2.58871e+05 6.21546e+02 -1.44252e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50229e+04 -8.92294e+04 4.74364e+05 2.94514e+02 2.35526e+02 Constr. rmsd 2.93134e-06 DD step 14736999 vol min/aver 0.341 load imb.: force 11.8% pme mesh/force 1.089 Step Time 14737000 29474.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37188e+03 2.43867e+04 1.77552e+04 1.73123e+02 3.38209e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59307e+04 -2.50719e+03 -2.59498e+05 6.39530e+02 -1.45366e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48956e+04 -9.04709e+04 4.74310e+05 2.93833e+02 -3.64707e+02 Constr. rmsd 2.96309e-06 DD step 14737999 vol min/aver 0.332 load imb.: force 8.6% pme mesh/force 1.090 Step Time 14738000 29476.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50315e+03 2.44319e+04 1.78158e+04 1.66077e+02 3.43371e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59993e+04 -2.09633e+03 -2.59635e+05 6.34543e+02 -1.44746e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41515e+04 -9.05949e+04 4.74389e+05 2.89850e+02 2.02313e+02 Constr. rmsd 2.93951e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14738999 vol min/aver 0.313! load imb.: force 9.5% pme mesh/force 1.064 Step Time 14739000 29478.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58313e+03 2.41426e+04 1.79421e+04 1.48115e+02 3.41034e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61284e+04 -1.69188e+03 -2.60638e+05 6.20689e+02 -1.45355e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45287e+04 -9.08262e+04 4.74559e+05 2.91869e+02 3.33013e+02 Constr. rmsd 2.83178e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14739999 vol min/aver 0.334! load imb.: force 8.9% pme mesh/force 1.081 Step Time 14740000 29480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33364e+03 2.44722e+04 1.78436e+04 2.06848e+02 3.53522e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61555e+04 -2.94151e+03 -2.58741e+05 5.95495e+02 -1.44540e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47595e+04 -8.97802e+04 4.74717e+05 2.93105e+02 1.42080e+02 Constr. rmsd 2.95978e-06 DD step 14740999 vol min/aver 0.339 load imb.: force 8.1% pme mesh/force 1.093 Step Time 14741000 29482.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52108e+03 2.43581e+04 1.77608e+04 1.93448e+02 3.34006e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59160e+04 -2.46739e+03 -2.59612e+05 6.01150e+02 -1.45389e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55250e+04 -8.98639e+04 4.74700e+05 2.97202e+02 -2.01673e+02 Constr. rmsd 2.94720e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14741999 vol min/aver 0.340! load imb.: force 9.2% pme mesh/force 1.072 Step Time 14742000 29484.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58305e+03 2.43731e+04 1.77684e+04 2.05080e+02 3.45776e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60321e+04 -2.43097e+03 -2.59580e+05 6.30528e+02 -1.44961e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46544e+04 -9.03062e+04 4.74752e+05 2.92542e+02 3.20094e+02 Constr. rmsd 2.93717e-06 DD step 14742999 vol min/aver 0.340 load imb.: force 11.2% pme mesh/force 1.083 Step Time 14743000 29486.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32737e+03 2.41586e+04 1.79744e+04 1.71678e+02 3.44813e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58514e+04 -1.47833e+03 -2.60151e+05 6.19759e+02 -1.45078e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51824e+04 -8.98952e+04 4.74732e+05 2.95368e+02 5.81079e+01 Constr. rmsd 3.00872e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14743999 vol min/aver 0.328! load imb.: force 10.0% pme mesh/force 1.075 Step Time 14744000 29488.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32315e+03 2.45327e+04 1.79434e+04 1.65716e+02 3.43459e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58832e+04 -2.53835e+03 -2.57824e+05 6.28127e+02 -1.43452e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50541e+04 -8.83977e+04 4.74706e+05 2.94681e+02 5.84802e+01 Constr. rmsd 3.02196e-06 DD step 14744999 vol min/aver 0.340 load imb.: force 11.3% pme mesh/force 1.083 Step Time 14745000 29490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51721e+03 2.44046e+04 1.80025e+04 1.73859e+02 3.42252e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61277e+04 -2.17750e+03 -2.59082e+05 6.04729e+02 -1.44006e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57481e+04 -8.82582e+04 4.74688e+05 2.98396e+02 -7.27356e+01 Constr. rmsd 2.99743e-06 DD step 14745999 vol min/aver 0.316 load imb.: force 11.7% pme mesh/force 1.086 Step Time 14746000 29492.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51216e+03 2.41590e+04 1.79625e+04 1.94420e+02 3.48445e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55941e+04 -1.96913e+03 -2.59044e+05 6.30050e+02 -1.44477e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52134e+04 -8.92635e+04 4.74684e+05 2.95534e+02 2.87108e+02 Constr. rmsd 2.95168e-06 DD step 14746999 vol min/aver 0.320 load imb.: force 8.9% pme mesh/force 1.129 Step Time 14747000 29494.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41325e+03 2.40564e+04 1.78754e+04 1.79386e+02 3.41245e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58352e+04 -2.20825e+03 -2.59763e+05 6.44876e+02 -1.45554e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50320e+04 -9.05223e+04 4.74744e+05 2.94563e+02 -1.73632e+02 Constr. rmsd 3.14579e-06 DD step 14747999 vol min/aver 0.316 load imb.: force 14.8% pme mesh/force 1.087 Step Time 14748000 29496.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24590e+03 2.39902e+04 1.78605e+04 1.76496e+02 3.51753e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60286e+04 -2.77736e+03 -2.58982e+05 6.49867e+02 -1.45290e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47551e+04 -9.05348e+04 4.74916e+05 2.93081e+02 2.97370e+02 Constr. rmsd 2.92401e-06 DD step 14748999 vol min/aver 0.317 load imb.: force 9.4% pme mesh/force 1.120 Step Time 14749000 29498.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31384e+03 2.44727e+04 1.77933e+04 1.59091e+02 3.43099e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60492e+04 -2.64250e+03 -2.58970e+05 6.08572e+02 -1.44785e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47745e+04 -9.00104e+04 4.74908e+05 2.93184e+02 3.86947e+02 Constr. rmsd 2.84373e-06 DD step 14749999 vol min/aver 0.339 load imb.: force 12.7% pme mesh/force 1.090 Step Time 14750000 29500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43446e+03 2.46158e+04 1.78770e+04 2.27007e+02 3.45330e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61168e+04 -2.03606e+03 -2.59525e+05 5.73042e+02 -1.44264e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50897e+04 -8.91743e+04 4.75034e+05 2.94872e+02 7.76216e+01 Constr. rmsd 2.85816e-06 DD step 14750999 vol min/aver 0.328 load imb.: force 9.9% pme mesh/force 1.095 Step Time 14751000 29502.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51102e+03 2.45595e+04 1.79839e+04 2.16396e+02 3.44360e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58216e+04 -3.02797e+03 -2.57824e+05 6.43974e+02 -1.43672e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53039e+04 -8.83684e+04 4.74874e+05 2.96018e+02 1.56208e+01 Constr. rmsd 2.98184e-06 DD step 14751999 vol min/aver 0.342 load imb.: force 10.4% pme mesh/force 1.097 Step Time 14752000 29504.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55064e+03 2.43598e+04 1.80092e+04 2.15056e+02 3.42688e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57959e+04 -2.01215e+03 -2.59453e+05 6.19633e+02 -1.44488e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49174e+04 -8.95704e+04 4.74964e+05 2.93950e+02 2.19190e+02 Constr. rmsd 2.88256e-06 DD step 14752999 vol min/aver 0.340 load imb.: force 10.7% pme mesh/force 1.066 Step Time 14753000 29506.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40140e+03 2.46463e+04 1.78478e+04 1.88821e+02 3.42691e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58196e+04 -2.14560e+03 -2.58902e+05 6.82586e+02 -1.44034e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55114e+04 -8.85223e+04 4.74880e+05 2.97129e+02 7.66751e+01 Constr. rmsd 3.07099e-06 DD step 14753999 vol min/aver 0.334 load imb.: force 7.6% pme mesh/force 1.091 Step Time 14754000 29508.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34371e+03 2.43296e+04 1.78369e+04 2.14098e+02 3.38279e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56940e+04 -2.03582e+03 -2.58879e+05 6.21173e+02 -1.44492e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54824e+04 -8.90100e+04 4.75145e+05 2.96974e+02 2.23378e+02 Constr. rmsd 3.03512e-06 DD step 14754999 vol min/aver 0.331 load imb.: force 13.8% pme mesh/force 1.085 Step Time 14755000 29510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48970e+03 2.42936e+04 1.79212e+04 1.85472e+02 3.45744e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61845e+04 -2.56762e+03 -2.59026e+05 6.32369e+02 -1.44430e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55736e+04 -8.88560e+04 4.75357e+05 2.97462e+02 -2.88102e+02 Constr. rmsd 3.00762e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14755999 vol min/aver 0.314! load imb.: force 12.3% pme mesh/force 1.105 Step Time 14756000 29512.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56710e+03 2.47200e+04 1.79795e+04 2.07930e+02 3.41046e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58005e+04 -2.41448e+03 -2.58430e+05 6.50578e+02 -1.43509e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54940e+04 -8.80149e+04 4.75406e+05 2.97036e+02 -1.51809e+02 Constr. rmsd 3.08702e-06 DD step 14756999 vol min/aver 0.326 load imb.: force 10.8% pme mesh/force 1.071 Step Time 14757000 29514.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54926e+03 2.40891e+04 1.77360e+04 1.92004e+02 3.47771e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59966e+04 -9.53213e+02 -2.60938e+05 6.37047e+02 -1.45214e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56673e+04 -8.95465e+04 4.75386e+05 2.97963e+02 7.29876e+02 Constr. rmsd 3.07084e-06 DD step 14757999 vol min/aver 0.333 load imb.: force 8.5% pme mesh/force 1.124 Step Time 14758000 29516.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66548e+03 2.45374e+04 1.78271e+04 1.70300e+02 3.46107e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60530e+04 -1.69313e+03 -2.59818e+05 6.88083e+02 -1.44108e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48897e+04 -8.92188e+04 4.75483e+05 2.93801e+02 -1.51468e+02 Constr. rmsd 2.96581e-06 DD step 14758999 vol min/aver 0.326 load imb.: force 12.9% pme mesh/force 1.073 Step Time 14759000 29518.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64753e+03 2.40559e+04 1.79140e+04 2.19875e+02 3.50471e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60835e+04 -2.13575e+03 -2.59429e+05 6.50785e+02 -1.44488e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55070e+04 -8.89814e+04 4.75397e+05 2.97106e+02 8.83545e+01 Constr. rmsd 3.07392e-06 DD step 14759999 vol min/aver 0.346 load imb.: force 11.5% pme mesh/force 1.135 Step Time 14760000 29520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57117e+03 2.44247e+04 1.78268e+04 1.63836e+02 3.42453e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60465e+04 -1.84887e+03 -2.60120e+05 6.32888e+02 -1.44879e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50068e+04 -8.98718e+04 4.75446e+05 2.94428e+02 1.00380e+02 Constr. rmsd 2.95963e-06 DD step 14760999 vol min/aver 0.331 load imb.: force 13.7% pme mesh/force 1.076 Step Time 14761000 29522.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59037e+03 2.46093e+04 1.79268e+04 1.63220e+02 3.41102e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57123e+04 -2.81936e+03 -2.58152e+05 6.13879e+02 -1.43944e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57843e+04 -8.81601e+04 4.75449e+05 2.98590e+02 -1.45254e+02 Constr. rmsd 3.04067e-06 DD step 14761999 vol min/aver 0.340 load imb.: force 9.1% pme mesh/force 1.086 Step Time 14762000 29524.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57625e+03 2.42859e+04 1.79627e+04 1.79678e+02 3.34875e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57053e+04 -2.24327e+03 -2.59180e+05 6.23060e+02 -1.44741e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51537e+04 -8.95877e+04 4.75535e+05 2.95214e+02 -1.58979e+02 Constr. rmsd 2.97681e-06 DD step 14762999 vol min/aver 0.342 load imb.: force 9.8% pme mesh/force 1.073 Step Time 14763000 29526.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50412e+03 2.41114e+04 1.78250e+04 1.90860e+02 3.46485e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59265e+04 -2.31400e+03 -2.59207e+05 6.47432e+02 -1.44851e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50995e+04 -8.97513e+04 4.75656e+05 2.94924e+02 1.66958e+02 Constr. rmsd 2.92285e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14763999 vol min/aver 0.335! load imb.: force 12.5% pme mesh/force 1.064 Step Time 14764000 29528.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44529e+03 2.44747e+04 1.77864e+04 1.91500e+02 3.46629e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59620e+04 -2.47627e+03 -2.59135e+05 6.56497e+02 -1.44629e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52335e+04 -8.93956e+04 4.75698e+05 2.95641e+02 4.65017e+02 Constr. rmsd 3.01787e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14764999 vol min/aver 0.335! load imb.: force 11.2% pme mesh/force 1.101 Step Time 14765000 29530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47687e+03 2.43554e+04 1.80011e+04 2.29970e+02 3.53703e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58227e+04 -2.57315e+03 -2.58993e+05 6.12333e+02 -1.44531e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50795e+04 -8.94511e+04 4.75641e+05 2.94817e+02 -2.25756e+02 Constr. rmsd 2.90405e-06 DD step 14765999 vol min/aver 0.321 load imb.: force 11.4% pme mesh/force 1.087 Step Time 14766000 29532.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46039e+03 2.41845e+04 1.80623e+04 2.25027e+02 3.54705e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59863e+04 -2.46430e+03 -2.58694e+05 6.35230e+02 -1.44057e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60495e+04 -8.80075e+04 4.75733e+05 3.00009e+02 2.66669e+02 Constr. rmsd 2.95434e-06 DD step 14766999 vol min/aver 0.328 load imb.: force 9.1% pme mesh/force 1.083 Step Time 14767000 29534.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.74096e+03 2.44751e+04 1.79926e+04 1.70988e+02 3.46439e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58889e+04 -2.37676e+03 -2.59214e+05 6.05469e+02 -1.44252e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55815e+04 -8.86710e+04 4.75652e+05 2.97504e+02 2.63545e+02 Constr. rmsd 2.95078e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14767999 vol min/aver 0.327! load imb.: force 8.8% pme mesh/force 1.086 Step Time 14768000 29536.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49171e+03 2.41861e+04 1.78723e+04 1.81520e+02 3.47568e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59582e+04 -2.51635e+03 -2.58571e+05 6.41990e+02 -1.44280e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50394e+04 -8.92405e+04 4.75871e+05 2.94602e+02 -7.63109e+01 Constr. rmsd 3.03362e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14768999 vol min/aver 0.330! load imb.: force 10.9% pme mesh/force 1.111 Step Time 14769000 29538.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56987e+03 2.43065e+04 1.80413e+04 1.89387e+02 3.47635e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58852e+04 -2.97047e+03 -2.58445e+05 5.80139e+02 -1.44367e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52397e+04 -8.91269e+04 4.75895e+05 2.95675e+02 4.37398e+02 Constr. rmsd 2.96049e-06 DD step 14769999 vol min/aver 0.326 load imb.: force 10.1% pme mesh/force 1.076 Step Time 14770000 29540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57308e+03 2.44704e+04 1.80045e+04 1.99084e+02 3.41474e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58839e+04 -2.29379e+03 -2.58720e+05 5.79480e+02 -1.43889e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54507e+04 -8.84381e+04 4.75801e+05 2.96804e+02 -4.43574e+02 Constr. rmsd 3.22142e-06 DD step 14770999 vol min/aver 0.330 load imb.: force 10.4% pme mesh/force 1.108 Step Time 14771000 29542.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40108e+03 2.43086e+04 1.78543e+04 1.79574e+02 3.44118e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63206e+04 -2.73538e+03 -2.58612e+05 6.60222e+02 -1.44182e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55542e+04 -8.86276e+04 4.75748e+05 2.97358e+02 3.42261e+02 Constr. rmsd 3.02523e-06 DD step 14771999 vol min/aver 0.342 load imb.: force 10.0% pme mesh/force 1.081 Step Time 14772000 29544.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48959e+03 2.41444e+04 1.77947e+04 1.92143e+02 3.50517e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60504e+04 -2.52201e+03 -2.58723e+05 6.04707e+02 -1.44464e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49889e+04 -8.94754e+04 4.75892e+05 2.94332e+02 2.75999e+02 Constr. rmsd 2.84075e-06 DD step 14772999 vol min/aver 0.350 load imb.: force 10.4% pme mesh/force 1.086 Step Time 14773000 29546.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58769e+03 2.44064e+04 1.79060e+04 1.63169e+02 3.32430e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61518e+04 -2.04790e+03 -2.59756e+05 6.22715e+02 -1.44642e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53498e+04 -8.92922e+04 4.75821e+05 2.96264e+02 -4.84957e+01 Constr. rmsd 2.96087e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14773999 vol min/aver 0.338! load imb.: force 11.8% pme mesh/force 1.073 Step Time 14774000 29548.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40575e+03 2.43659e+04 1.78935e+04 1.83766e+02 3.51493e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60393e+04 -2.19145e+03 -2.59371e+05 6.56087e+02 -1.44504e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57741e+04 -8.87296e+04 4.75891e+05 2.98535e+02 3.19648e+02 Constr. rmsd 3.07509e-06 DD step 14774999 vol min/aver 0.352 load imb.: force 10.7% pme mesh/force 1.110 Step Time 14775000 29550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57200e+03 2.46890e+04 1.78936e+04 2.01954e+02 3.38770e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60654e+04 -2.88394e+03 -2.57815e+05 6.43368e+02 -1.43246e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55049e+04 -8.77415e+04 4.75820e+05 2.97094e+02 -5.10666e+01 Constr. rmsd 3.08156e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14775999 vol min/aver 0.325! load imb.: force 12.5% pme mesh/force 1.027 Step Time 14776000 29552.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42728e+03 2.50200e+04 1.79128e+04 2.14503e+02 3.34785e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57259e+04 -2.82061e+03 -2.58394e+05 5.90080e+02 -1.43976e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46294e+04 -8.93465e+04 4.75913e+05 2.92408e+02 -1.28262e+02 Constr. rmsd 2.83043e-06 DD step 14776999 vol min/aver 0.333 load imb.: force 10.0% pme mesh/force 1.106 Step Time 14777000 29554.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50338e+03 2.43355e+04 1.79767e+04 2.14793e+02 3.37115e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61130e+04 -3.15643e+03 -2.57946e+05 6.54872e+02 -1.43933e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50059e+04 -8.89266e+04 4.75944e+05 2.94423e+02 -3.60330e+02 Constr. rmsd 3.10461e-06 DD step 14777999 vol min/aver 0.343 load imb.: force 9.3% pme mesh/force 1.061 Step Time 14778000 29556.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59772e+03 2.46486e+04 1.80165e+04 1.67540e+02 3.42460e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59421e+04 -2.44889e+03 -2.58265e+05 6.55411e+02 -1.43262e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52700e+04 -8.79918e+04 4.75925e+05 2.95837e+02 2.09005e+02 Constr. rmsd 3.14044e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14778999 vol min/aver 0.333! load imb.: force 9.2% pme mesh/force 1.105 Step Time 14779000 29558.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49809e+03 2.43504e+04 1.78384e+04 1.61130e+02 3.38702e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60244e+04 -2.05808e+03 -2.58896e+05 6.13194e+02 -1.44082e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55906e+04 -8.84911e+04 4.75890e+05 2.97553e+02 -3.03835e+02 Constr. rmsd 2.93875e-06 DD step 14779999 vol min/aver 0.332 load imb.: force 10.1% pme mesh/force 1.096 Step Time 14780000 29560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43252e+03 2.44350e+04 1.79102e+04 1.84473e+02 3.40249e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60079e+04 -1.98708e+03 -2.59172e+05 6.65379e+02 -1.44121e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54407e+04 -8.86806e+04 4.76009e+05 2.96751e+02 -7.67109e+01 Constr. rmsd 2.82547e-06 DD step 14780999 vol min/aver 0.311 load imb.: force 11.4% pme mesh/force 1.097 Step Time 14781000 29562.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36248e+03 2.41949e+04 1.79037e+04 2.36964e+02 3.41372e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60959e+04 -2.99598e+03 -2.58063e+05 6.47007e+02 -1.44204e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45788e+04 -8.96255e+04 4.76048e+05 2.92137e+02 -1.86479e+02 Constr. rmsd 2.91659e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14781999 vol min/aver 0.301! load imb.: force 13.9% pme mesh/force 1.102 Step Time 14782000 29564.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50648e+03 2.47064e+04 1.77833e+04 1.79406e+02 3.39211e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58187e+04 -2.24277e+03 -2.58494e+05 6.32233e+02 -1.43718e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49635e+04 -8.87544e+04 4.75969e+05 2.94196e+02 -3.39680e+02 Constr. rmsd 2.97895e-06 DD step 14782999 vol min/aver 0.307 load imb.: force 13.1% pme mesh/force 1.085 Step Time 14783000 29566.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50740e+03 2.41473e+04 1.80059e+04 1.80176e+02 3.39090e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59329e+04 -2.62772e+03 -2.58602e+05 6.36994e+02 -1.44428e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50027e+04 -8.94254e+04 4.75966e+05 2.94406e+02 -4.39150e+02 Constr. rmsd 2.97796e-06 DD step 14783999 vol min/aver 0.309 load imb.: force 12.4% pme mesh/force 1.069 Step Time 14784000 29568.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40436e+03 2.45254e+04 1.79140e+04 1.70276e+02 3.47279e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60180e+04 -2.74376e+03 -2.58234e+05 6.41832e+02 -1.43831e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54542e+04 -8.83766e+04 4.76179e+05 2.96823e+02 3.91388e+02 Constr. rmsd 3.06471e-06 DD step 14784999 vol min/aver 0.284 load imb.: force 10.5% pme mesh/force 1.098 Step Time 14785000 29570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62230e+03 2.45055e+04 1.78788e+04 1.84681e+02 3.30065e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58627e+04 -2.77898e+03 -2.58143e+05 6.10394e+02 -1.43957e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55285e+04 -8.84284e+04 4.76328e+05 2.97220e+02 -7.85084e+02 Constr. rmsd 2.92808e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14785999 vol min/aver 0.311! load imb.: force 9.5% pme mesh/force 1.104 Step Time 14786000 29572.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43453e+03 2.44614e+04 1.78920e+04 1.71849e+02 3.41013e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59739e+04 -3.22957e+03 -2.57967e+05 6.05884e+02 -1.44247e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56446e+04 -8.86027e+04 4.76344e+05 2.97842e+02 -6.46228e+01 Constr. rmsd 3.18240e-06 DD step 14786999 vol min/aver 0.312 load imb.: force 11.3% pme mesh/force 1.110 Step Time 14787000 29574.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49711e+03 2.41557e+04 1.80033e+04 2.21192e+02 3.40703e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60323e+04 -2.29664e+03 -2.59244e+05 6.20951e+02 -1.44603e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45943e+04 -9.00083e+04 4.76384e+05 2.92220e+02 -6.89811e+01 Constr. rmsd 2.96263e-06 DD step 14787999 vol min/aver 0.321 load imb.: force 10.9% pme mesh/force 1.126 Step Time 14788000 29576.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31705e+03 2.40791e+04 1.80197e+04 1.58455e+02 3.48681e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60032e+04 -2.32740e+03 -2.59719e+05 6.49060e+02 -1.45333e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49158e+04 -9.04174e+04 4.76478e+05 2.93941e+02 1.60414e+02 Constr. rmsd 3.04628e-06 DD step 14788999 vol min/aver 0.316 load imb.: force 10.0% pme mesh/force 1.108 Step Time 14789000 29578.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51271e+03 2.41202e+04 1.79779e+04 2.04829e+02 3.54367e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60986e+04 -1.76813e+03 -2.60123e+05 6.47730e+02 -1.44786e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45614e+04 -9.02244e+04 4.76469e+05 2.92044e+02 3.71181e+02 Constr. rmsd 2.97561e-06 DD step 14789999 vol min/aver 0.309 load imb.: force 10.3% pme mesh/force 1.077 Step Time 14790000 29580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52888e+03 2.43935e+04 1.78672e+04 1.89647e+02 3.42418e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59588e+04 -1.89054e+03 -2.59306e+05 6.52550e+02 -1.44182e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51478e+04 -8.90344e+04 4.76506e+05 2.95183e+02 -1.67060e+01 Constr. rmsd 2.92870e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14790999 vol min/aver 0.318! load imb.: force 8.3% pme mesh/force 1.092 Step Time 14791000 29582.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40735e+03 2.43497e+04 1.80098e+04 1.92839e+02 3.40114e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60752e+04 -2.84258e+03 -2.59025e+05 6.19888e+02 -1.44811e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56295e+04 -8.91820e+04 4.76534e+05 2.97761e+02 -1.90896e+02 Constr. rmsd 3.02693e-06 DD step 14791999 vol min/aver 0.287 load imb.: force 12.7% pme mesh/force 1.071 Step Time 14792000 29584.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50877e+03 2.43965e+04 1.80250e+04 1.80102e+02 3.42967e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60516e+04 -1.39471e+03 -2.60158e+05 6.05473e+02 -1.44356e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52033e+04 -8.91522e+04 4.76644e+05 2.95480e+02 1.13732e+02 Constr. rmsd 2.88081e-06 DD step 14792999 vol min/aver 0.289 load imb.: force 11.6% pme mesh/force 1.080 Step Time 14793000 29586.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45986e+03 2.44321e+04 1.79095e+04 1.94104e+02 3.44027e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61318e+04 -1.80191e+03 -2.59641e+05 6.53020e+02 -1.44222e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55464e+04 -8.86758e+04 4.76682e+05 2.97316e+02 3.00418e+02 Constr. rmsd 2.95215e-06 DD step 14793999 vol min/aver 0.272 load imb.: force 11.4% pme mesh/force 1.119 Step Time 14794000 29588.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43932e+03 2.42001e+04 1.80170e+04 2.04671e+02 3.46905e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57529e+04 -2.01208e+03 -2.58993e+05 6.03834e+02 -1.44319e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53552e+04 -8.89634e+04 4.76720e+05 2.96293e+02 5.05771e+02 Constr. rmsd 3.05771e-06 DD step 14794999 vol min/aver 0.290 load imb.: force 11.7% pme mesh/force 1.129 Step Time 14795000 29590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41327e+03 2.47894e+04 1.79288e+04 1.90797e+02 3.39240e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56639e+04 -2.68719e+03 -2.58453e+05 6.53940e+02 -1.44107e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52982e+04 -8.88091e+04 4.76880e+05 2.95988e+02 -3.76612e+00 Constr. rmsd 3.10784e-06 DD step 14795999 vol min/aver 0.307 load imb.: force 11.6% pme mesh/force 1.124 Step Time 14796000 29592.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57643e+03 2.46570e+04 1.78750e+04 1.51543e+02 3.38132e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58068e+04 -2.36191e+03 -2.59383e+05 6.17934e+02 -1.44679e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55597e+04 -8.91194e+04 4.76895e+05 2.97387e+02 1.96700e+02 Constr. rmsd 3.03645e-06 DD step 14796999 vol min/aver 0.288 load imb.: force 9.2% pme mesh/force 1.107 Step Time 14797000 29594.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53208e+03 2.46447e+04 1.78669e+04 1.83188e+02 3.43364e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57568e+04 -2.01174e+03 -2.59964e+05 6.30917e+02 -1.44928e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48528e+04 -9.00751e+04 4.76846e+05 2.93604e+02 -3.43567e+02 Constr. rmsd 2.95147e-06 DD step 14797999 vol min/aver 0.283 load imb.: force 11.7% pme mesh/force 1.089 Step Time 14798000 29596.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38746e+03 2.41573e+04 1.78995e+04 2.06437e+02 3.50914e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59327e+04 -2.04989e+03 -2.60087e+05 6.74333e+02 -1.45370e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48639e+04 -9.05062e+04 4.76725e+05 2.93663e+02 3.34714e+02 Constr. rmsd 2.94933e-06 DD step 14798999 vol min/aver 0.286 load imb.: force 9.1% pme mesh/force 1.088 Step Time 14799000 29598.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53341e+03 2.42346e+04 1.79932e+04 1.75029e+02 3.38702e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57418e+04 -1.82927e+03 -2.59298e+05 6.04290e+02 -1.44458e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41951e+04 -9.02624e+04 4.76917e+05 2.90083e+02 8.21115e+01 Constr. rmsd 2.96624e-06 DD step 14799999 vol min/aver 0.302 load imb.: force 8.4% pme mesh/force 1.130 Step Time 14800000 29600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62012e+03 2.41409e+04 1.76183e+04 1.91281e+02 3.38561e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60839e+04 -1.99039e+03 -2.59196e+05 6.30931e+02 -1.44515e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56898e+04 -8.88253e+04 4.76869e+05 2.98084e+02 -1.90063e+02 Constr. rmsd 2.97042e-06 DD step 14800999 vol min/aver 0.309 load imb.: force 21.3% pme mesh/force 1.066 Step Time 14801000 29602.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51547e+03 2.45490e+04 1.78739e+04 2.10983e+02 3.39806e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60358e+04 -2.33647e+03 -2.59066e+05 6.13328e+02 -1.44206e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56005e+04 -8.86053e+04 4.76959e+05 2.97606e+02 -5.03862e+02 Constr. rmsd 2.96258e-06 DD step 14801999 vol min/aver 0.317 load imb.: force 8.9% pme mesh/force 1.068 Step Time 14802000 29604.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46674e+03 2.41704e+04 1.78750e+04 1.86666e+02 3.48627e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61136e+04 -1.65297e+03 -2.59637e+05 6.13172e+02 -1.44378e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55414e+04 -8.88363e+04 4.76848e+05 2.97289e+02 2.47549e+02 Constr. rmsd 3.16148e-06 DD step 14802999 vol min/aver 0.310 load imb.: force 7.9% pme mesh/force 1.091 Step Time 14803000 29606.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57812e+03 2.42482e+04 1.79579e+04 1.49191e+02 3.47459e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57934e+04 -2.52545e+03 -2.57903e+05 5.96605e+02 -1.43630e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53229e+04 -8.83069e+04 4.76858e+05 2.96120e+02 9.08232e+01 Constr. rmsd 3.05525e-06 DD step 14803999 vol min/aver 0.316 load imb.: force 15.7% pme mesh/force 1.104 Step Time 14804000 29608.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23325e+03 2.44488e+04 1.79396e+04 2.19943e+02 3.52708e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60951e+04 -1.81532e+03 -2.58527e+05 6.32827e+02 -1.43246e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57042e+04 -8.75417e+04 4.76868e+05 2.98161e+02 2.92594e+02 Constr. rmsd 3.06646e-06 DD step 14804999 vol min/aver 0.324 load imb.: force 9.7% pme mesh/force 1.120 Step Time 14805000 29610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52884e+03 2.46864e+04 1.79286e+04 1.96197e+02 3.49821e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60405e+04 -2.10396e+03 -2.58468e+05 6.64674e+02 -1.43028e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53935e+04 -8.76349e+04 4.77019e+05 2.96498e+02 3.97930e+02 Constr. rmsd 3.04660e-06 DD step 14805999 vol min/aver 0.328 load imb.: force 10.1% pme mesh/force 1.131 Step Time 14806000 29612.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67510e+03 2.48354e+04 1.78267e+04 2.02739e+02 3.39054e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56433e+04 -2.18757e+03 -2.58466e+05 6.46129e+02 -1.43433e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53535e+04 -8.80800e+04 4.77112e+05 2.96283e+02 -4.95299e+01 Constr. rmsd 2.95966e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 14806999 vol min/aver 0.288! load imb.: force 11.4% pme mesh/force 1.087 Step Time 14807000 29614.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60723e+03 2.41855e+04 1.79728e+04 2.08344e+02 3.51986e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61243e+04 -2.05603e+03 -2.59226e+05 5.93504e+02 -1.44070e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45954e+04 -8.94747e+04 4.77080e+05 2.92226e+02 1.76035e+02 Constr. rmsd 2.94515e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14807999 vol min/aver 0.295! load imb.: force 12.7% pme mesh/force 1.065 Step Time 14808000 29616.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43777e+03 2.44636e+04 1.80161e+04 1.69795e+02 3.40513e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57588e+04 -2.11774e+03 -2.58721e+05 6.26288e+02 -1.43961e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58251e+04 -8.81360e+04 4.76957e+05 2.98808e+02 2.43256e-01 Constr. rmsd 3.02445e-06 DD step 14808999 vol min/aver 0.315 load imb.: force 9.7% pme mesh/force 1.111 Step Time 14809000 29618.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46527e+03 2.47061e+04 1.80432e+04 1.95934e+02 3.46955e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59138e+04 -2.53241e+03 -2.58434e+05 6.25046e+02 -1.43548e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49631e+04 -8.85849e+04 4.77178e+05 2.94194e+02 2.09265e+02 Constr. rmsd 2.89573e-06 DD step 14809999 vol min/aver 0.327 load imb.: force 10.5% pme mesh/force 1.081 Step Time 14810000 29620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39329e+03 2.39248e+04 1.79679e+04 1.67715e+02 3.51485e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59210e+04 -2.70189e+03 -2.58172e+05 6.17220e+02 -1.44367e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54504e+04 -8.89162e+04 4.77186e+05 2.96803e+02 4.52660e+02 Constr. rmsd 3.13135e-06 DD step 14810999 vol min/aver 0.341 load imb.: force 8.6% pme mesh/force 1.094 Step Time 14811000 29622.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31413e+03 2.42795e+04 1.78447e+04 1.79671e+02 3.44700e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59388e+04 -2.33145e+03 -2.59019e+05 6.20299e+02 -1.44726e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.40652e+04 -9.06608e+04 4.77274e+05 2.89388e+02 4.52881e+02 Constr. rmsd 3.06711e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14811999 vol min/aver 0.351! load imb.: force 10.8% pme mesh/force 1.085 Step Time 14812000 29624.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53407e+03 2.43703e+04 1.78448e+04 1.89882e+02 3.42343e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59466e+04 -2.41506e+03 -2.59258e+05 5.44631e+02 -1.44819e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47038e+04 -9.01154e+04 4.77443e+05 2.92806e+02 5.42110e+01 Constr. rmsd 2.89683e-06 DD step 14812999 vol min/aver 0.336 load imb.: force 12.3% pme mesh/force 1.075 Step Time 14813000 29626.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47253e+03 2.44271e+04 1.79321e+04 1.73183e+02 3.37778e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60405e+04 -2.60705e+03 -2.58636e+05 6.05291e+02 -1.44215e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48462e+04 -8.93688e+04 4.77441e+05 2.93568e+02 -3.69037e+02 Constr. rmsd 2.97260e-06 DD step 14813999 vol min/aver 0.338 load imb.: force 11.5% pme mesh/force 1.089 Step Time 14814000 29628.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66819e+03 2.45334e+04 1.78751e+04 1.81882e+02 3.56598e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60204e+04 -3.10682e+03 -2.58562e+05 6.19173e+02 -1.44205e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58556e+04 -8.83492e+04 4.77548e+05 2.98971e+02 3.57526e+01 Constr. rmsd 2.98738e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14814999 vol min/aver 0.351! load imb.: force 9.7% pme mesh/force 1.081 Step Time 14815000 29630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50412e+03 2.46209e+04 1.80625e+04 1.69085e+02 3.44487e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58000e+04 -3.27069e+03 -2.58243e+05 5.97068e+02 -1.44315e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58308e+04 -8.84845e+04 4.77680e+05 2.98839e+02 -2.34662e+02 Constr. rmsd 3.03083e-06 DD step 14815999 vol min/aver 0.340 load imb.: force 8.6% pme mesh/force 1.115 Step Time 14816000 29632.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61559e+03 2.40167e+04 1.77736e+04 1.73699e+02 3.37910e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60858e+04 -2.05826e+03 -2.60060e+05 6.12313e+02 -1.45461e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45988e+04 -9.08621e+04 4.77677e+05 2.92244e+02 -1.71000e+02 Constr. rmsd 3.00046e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14816999 vol min/aver 0.346! load imb.: force 12.4% pme mesh/force 1.061 Step Time 14817000 29634.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52050e+03 2.44488e+04 1.80316e+04 1.82091e+02 3.31582e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57180e+04 -2.95084e+03 -2.58278e+05 5.91225e+02 -1.44421e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53086e+04 -8.91124e+04 4.77688e+05 2.96043e+02 -3.45388e+02 Constr. rmsd 2.99001e-06 DD step 14817999 vol min/aver 0.350 load imb.: force 11.6% pme mesh/force 1.127 Step Time 14818000 29636.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66394e+03 2.43409e+04 1.80201e+04 1.62074e+02 3.35057e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56364e+04 -2.40836e+03 -2.58607e+05 6.47906e+02 -1.44193e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55245e+04 -8.86687e+04 4.77676e+05 2.97199e+02 -2.17028e+02 Constr. rmsd 2.94149e-06 DD step 14818999 vol min/aver 0.328 load imb.: force 8.1% pme mesh/force 1.067 Step Time 14819000 29638.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51879e+03 2.46072e+04 1.79883e+04 2.06500e+02 3.46790e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59006e+04 -2.27155e+03 -2.59191e+05 6.06392e+02 -1.44167e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57546e+04 -8.84120e+04 4.77768e+05 2.98431e+02 2.40270e+02 Constr. rmsd 2.98423e-06 DD step 14819999 vol min/aver 0.338 load imb.: force 12.5% pme mesh/force 1.072 Step Time 14820000 29640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45109e+03 2.45792e+04 1.80541e+04 1.97554e+02 3.40644e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59065e+04 -2.56939e+03 -2.58678e+05 6.37366e+02 -1.44015e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55368e+04 -8.84784e+04 4.77814e+05 2.97265e+02 2.24653e+02 Constr. rmsd 3.05021e-06 DD step 14820999 vol min/aver 0.341 load imb.: force 11.2% pme mesh/force 1.071 Step Time 14821000 29642.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49616e+03 2.41252e+04 1.79905e+04 1.87710e+02 3.57641e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59611e+04 -2.42354e+03 -2.58665e+05 6.42041e+02 -1.44110e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54954e+04 -8.86142e+04 4.77883e+05 2.97043e+02 8.94886e+01 Constr. rmsd 3.04965e-06 DD step 14821999 vol min/aver 0.355 load imb.: force 11.1% pme mesh/force 1.057 Step Time 14822000 29644.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47294e+03 2.40816e+04 1.80818e+04 1.66226e+02 3.44718e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59233e+04 -2.87191e+03 -2.58798e+05 6.64082e+02 -1.44833e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51498e+04 -8.96833e+04 4.77808e+05 2.95193e+02 -5.62244e+02 Constr. rmsd 3.04417e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14822999 vol min/aver 0.337! load imb.: force 14.5% pme mesh/force 1.062 Step Time 14823000 29646.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47079e+03 2.45507e+04 1.80583e+04 1.93199e+02 3.48292e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62047e+04 -2.84560e+03 -2.58588e+05 6.22218e+02 -1.43851e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52075e+04 -8.86433e+04 4.77901e+05 2.95502e+02 -5.50199e+01 Constr. rmsd 3.01677e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14823999 vol min/aver 0.345! load imb.: force 11.7% pme mesh/force 1.089 Step Time 14824000 29648.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63063e+03 2.42829e+04 1.80639e+04 1.67967e+02 3.44033e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60348e+04 -2.73984e+03 -2.58979e+05 6.20705e+02 -1.44478e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51109e+04 -8.93670e+04 4.77951e+05 2.94985e+02 -5.51115e+02 Constr. rmsd 2.96964e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14824999 vol min/aver 0.342! load imb.: force 11.6% pme mesh/force 1.074 Step Time 14825000 29650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53981e+03 2.44940e+04 1.78929e+04 1.64841e+02 3.60165e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64375e+04 -3.14538e+03 -2.58816e+05 6.40842e+02 -1.44190e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52664e+04 -8.89236e+04 4.78092e+05 2.95817e+02 1.70534e+02 Constr. rmsd 2.87001e-06 DD step 14825999 vol min/aver 0.336 load imb.: force 10.8% pme mesh/force 1.083 Step Time 14826000 29652.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35117e+03 2.46332e+04 1.76334e+04 1.61436e+02 3.38456e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61702e+04 -2.24940e+03 -2.59626e+05 5.83176e+02 -1.44958e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48645e+04 -9.00939e+04 4.78025e+05 2.93666e+02 -3.72484e+02 Constr. rmsd 2.90284e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14826999 vol min/aver 0.345! load imb.: force 9.2% pme mesh/force 1.069 Step Time 14827000 29654.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52474e+03 2.47009e+04 1.78750e+04 1.65693e+02 3.35444e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61209e+04 -2.58646e+03 -2.59459e+05 6.53619e+02 -1.44650e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52229e+04 -8.94268e+04 4.77966e+05 2.95585e+02 -4.58923e+02 Constr. rmsd 3.01765e-06 DD step 14827999 vol min/aver 0.342 load imb.: force 13.8% pme mesh/force 1.049 Step Time 14828000 29656.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36115e+03 2.42858e+04 1.77743e+04 1.78955e+02 3.44184e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60058e+04 -2.31168e+03 -2.59576e+05 6.56382e+02 -1.45183e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54883e+04 -8.96950e+04 4.77874e+05 2.97005e+02 -1.26282e+02 Constr. rmsd 2.96915e-06 DD step 14828999 vol min/aver 0.333 load imb.: force 11.8% pme mesh/force 1.094 Step Time 14829000 29658.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55356e+03 2.47264e+04 1.78996e+04 1.62973e+02 3.44620e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61903e+04 -2.48434e+03 -2.59378e+05 6.09946e+02 -1.44274e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56603e+04 -8.86134e+04 4.78079e+05 2.97926e+02 2.35857e+02 Constr. rmsd 2.99461e-06 DD step 14829999 vol min/aver 0.337 load imb.: force 12.8% pme mesh/force 1.095 Step Time 14830000 29660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70810e+03 2.43961e+04 1.79828e+04 1.97162e+02 3.50635e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62037e+04 -2.04187e+03 -2.59265e+05 6.01300e+02 -1.43711e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54130e+04 -8.82983e+04 4.78041e+05 2.96602e+02 3.95318e+02 Constr. rmsd 2.97931e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14830999 vol min/aver 0.338! load imb.: force 10.4% pme mesh/force 1.062 Step Time 14831000 29662.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42860e+03 2.43175e+04 1.79498e+04 2.00825e+02 3.37559e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62277e+04 -2.38428e+03 -2.59455e+05 5.92198e+02 -1.44747e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53934e+04 -8.93536e+04 4.77984e+05 2.96497e+02 -3.49333e+02 Constr. rmsd 2.96614e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14831999 vol min/aver 0.339! load imb.: force 13.9% pme mesh/force 1.092 Step Time 14832000 29664.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39246e+03 2.40690e+04 1.79500e+04 2.22571e+02 3.51478e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63817e+04 -2.52298e+03 -2.59404e+05 6.33878e+02 -1.44762e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54637e+04 -8.92985e+04 4.77976e+05 2.96873e+02 3.38885e+02 Constr. rmsd 2.84038e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14832999 vol min/aver 0.315! load imb.: force 13.1% pme mesh/force 1.090 Step Time 14833000 29666.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47681e+03 2.42465e+04 1.79548e+04 1.88935e+02 3.52051e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60422e+04 -1.92858e+03 -2.59252e+05 6.56498e+02 -1.44095e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58508e+04 -8.82438e+04 4.78144e+05 2.98946e+02 5.51791e+02 Constr. rmsd 2.99325e-06 DD step 14833999 vol min/aver 0.330 load imb.: force 8.5% pme mesh/force 1.092 Step Time 14834000 29668.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33782e+03 2.44386e+04 1.80237e+04 1.83508e+02 3.51995e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60827e+04 -2.30943e+03 -2.59488e+05 5.85355e+02 -1.44626e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53476e+04 -8.92780e+04 4.78138e+05 2.96252e+02 2.60134e+02 Constr. rmsd 3.08769e-06 DD step 14834999 vol min/aver 0.336 load imb.: force 10.8% pme mesh/force 1.114 Step Time 14835000 29670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56429e+03 2.39994e+04 1.78525e+04 1.71716e+02 3.46233e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63742e+04 -2.02284e+03 -2.60902e+05 6.18780e+02 -1.45882e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47331e+04 -9.11484e+04 4.78303e+05 2.92963e+02 -1.90762e+02 Constr. rmsd 2.85571e-06 DD step 14835999 vol min/aver 0.322 load imb.: force 8.9% pme mesh/force 1.120 Step Time 14836000 29672.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49598e+03 2.40171e+04 1.78850e+04 1.85714e+02 3.54692e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62452e+04 -1.79135e+03 -2.60212e+05 6.09314e+02 -1.45018e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50753e+04 -8.99431e+04 4.78105e+05 2.94795e+02 3.97982e+01 Constr. rmsd 3.03129e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14836999 vol min/aver 0.326! load imb.: force 12.3% pme mesh/force 1.067 Step Time 14837000 29674.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34842e+03 2.43634e+04 1.79135e+04 2.04396e+02 3.35538e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62559e+04 -2.50600e+03 -2.59752e+05 6.31554e+02 -1.45186e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47126e+04 -9.04729e+04 4.78306e+05 2.92853e+02 -2.16573e+02 Constr. rmsd 3.03465e-06 DD step 14837999 vol min/aver 0.345 load imb.: force 8.4% pme mesh/force 1.128 Step Time 14838000 29676.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63866e+03 2.43507e+04 1.77656e+04 2.05158e+02 3.38839e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62578e+04 -1.67819e+03 -2.60099e+05 6.51753e+02 -1.44519e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55258e+04 -8.89934e+04 4.78415e+05 2.97206e+02 6.15699e+01 Constr. rmsd 3.05774e-06 DD step 14838999 vol min/aver 0.341 load imb.: force 9.7% pme mesh/force 1.104 Step Time 14839000 29678.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58547e+03 2.41938e+04 1.78602e+04 1.68842e+02 3.43204e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62616e+04 -2.49877e+03 -2.59189e+05 6.35510e+02 -1.44550e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48974e+04 -8.96525e+04 4.78436e+05 2.93842e+02 2.96373e+01 Constr. rmsd 2.91286e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14839999 vol min/aver 0.334! load imb.: force 10.6% pme mesh/force 1.099 Step Time 14840000 29680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59295e+03 2.42353e+04 1.78787e+04 1.85540e+02 3.45502e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63859e+04 -1.83841e+03 -2.60634e+05 6.12120e+02 -1.45127e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50537e+04 -9.00732e+04 4.78473e+05 2.94679e+02 -3.81971e+01 Constr. rmsd 2.96330e-06 DD step 14840999 vol min/aver 0.337 load imb.: force 10.6% pme mesh/force 1.092 Step Time 14841000 29682.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46966e+03 2.42679e+04 1.78015e+04 1.72901e+02 3.43858e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63162e+04 -2.15868e+03 -2.59831e+05 6.35603e+02 -1.44887e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48560e+04 -9.00312e+04 4.78621e+05 2.93621e+02 5.95560e+01 Constr. rmsd 2.94174e-06 DD step 14841999 vol min/aver 0.325 load imb.: force 11.2% pme mesh/force 1.050 Step Time 14842000 29684.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32534e+03 2.41718e+04 1.80605e+04 1.94366e+02 3.44180e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61336e+04 -2.53751e+03 -2.59872e+05 6.20749e+02 -1.45461e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49004e+04 -9.05604e+04 4.78634e+05 2.93858e+02 6.81777e+01 Constr. rmsd 3.02068e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14842999 vol min/aver 0.340! load imb.: force 11.3% pme mesh/force 1.083 Step Time 14843000 29686.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35908e+03 2.40017e+04 1.77752e+04 1.91728e+02 3.47120e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63939e+04 -2.54486e+03 -2.59776e+05 6.61078e+02 -1.45467e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50972e+04 -9.03696e+04 4.78572e+05 2.94912e+02 8.14986e+01 Constr. rmsd 2.94659e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14843999 vol min/aver 0.330! load imb.: force 12.1% pme mesh/force 1.114 Step Time 14844000 29688.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36527e+03 2.45062e+04 1.79146e+04 1.92826e+02 3.36706e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61219e+04 -2.41335e+03 -2.59747e+05 6.14857e+02 -1.45077e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52968e+04 -8.97806e+04 4.78871e+05 2.95980e+02 6.67170e+02 Constr. rmsd 2.96293e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14844999 vol min/aver 0.333! load imb.: force 13.7% pme mesh/force 1.061 Step Time 14845000 29690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54973e+03 2.43305e+04 1.80898e+04 1.82527e+02 3.48213e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61161e+04 -1.90475e+03 -2.59606e+05 6.68953e+02 -1.44091e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51348e+04 -8.89564e+04 4.78761e+05 2.95113e+02 1.45084e+02 Constr. rmsd 3.01974e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14845999 vol min/aver 0.353! load imb.: force 11.0% pme mesh/force 1.099 Step Time 14846000 29692.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51742e+03 2.40824e+04 1.80542e+04 1.49891e+02 3.45647e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61561e+04 -2.41061e+03 -2.59455e+05 6.42147e+02 -1.44807e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57147e+04 -8.90923e+04 4.78633e+05 2.98217e+02 -6.27907e+00 Constr. rmsd 3.00784e-06 DD step 14846999 vol min/aver 0.346 load imb.: force 11.2% pme mesh/force 1.098 Step Time 14847000 29694.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46821e+03 2.40796e+04 1.79122e+04 1.70005e+02 3.42689e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61007e+04 -2.51512e+03 -2.59338e+05 6.43021e+02 -1.45052e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53383e+04 -8.97142e+04 4.78807e+05 2.96202e+02 4.08237e+02 Constr. rmsd 2.92833e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14847999 vol min/aver 0.332! load imb.: force 10.6% pme mesh/force 1.070 Step Time 14848000 29696.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50751e+03 2.42870e+04 1.80225e+04 2.00859e+02 3.55359e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61231e+04 -2.93567e+03 -2.58851e+05 6.22683e+02 -1.44469e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55385e+04 -8.89306e+04 4.78994e+05 2.97274e+02 2.85503e+02 Constr. rmsd 2.90567e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14848999 vol min/aver 0.341! load imb.: force 10.1% pme mesh/force 1.120 Step Time 14849000 29698.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47782e+03 2.39970e+04 1.79417e+04 1.88551e+02 3.48036e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63787e+04 -1.95430e+03 -2.60407e+05 6.53426e+02 -1.45244e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52999e+04 -8.99442e+04 4.78867e+05 2.95997e+02 6.04418e+01 Constr. rmsd 2.95834e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14849999 vol min/aver 0.331! load imb.: force 12.5% pme mesh/force 1.082 Step Time 14850000 29700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62041e+03 2.39468e+04 1.79059e+04 1.66398e+02 3.48989e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62576e+04 -2.68164e+03 -2.59585e+05 6.35745e+02 -1.45244e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47849e+04 -9.04591e+04 4.78937e+05 2.93240e+02 -4.26061e+02 Constr. rmsd 2.95941e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14850999 vol min/aver 0.328! load imb.: force 14.1% pme mesh/force 1.130 Step Time 14851000 29702.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45169e+03 2.46317e+04 1.81139e+04 2.14825e+02 3.37965e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61217e+04 -1.55329e+03 -2.59764e+05 6.35610e+02 -1.43768e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47437e+04 -8.90247e+04 4.78928e+05 2.93020e+02 4.77376e+02 Constr. rmsd 3.01050e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14851999 vol min/aver 0.317! load imb.: force 11.4% pme mesh/force 1.119 Step Time 14852000 29704.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53501e+03 2.45932e+04 1.78702e+04 1.86027e+02 3.33435e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59764e+04 -2.42889e+03 -2.58626e+05 6.18713e+02 -1.43941e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54936e+04 -8.84477e+04 4.78876e+05 2.97034e+02 -1.52772e+02 Constr. rmsd 2.97501e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14852999 vol min/aver 0.301! load imb.: force 16.2% pme mesh/force 1.107 Step Time 14853000 29706.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39297e+03 2.46260e+04 1.78717e+04 1.90425e+02 3.36054e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59813e+04 -2.59195e+03 -2.58108e+05 6.10803e+02 -1.43666e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48457e+04 -8.88207e+04 4.78912e+05 2.93566e+02 -1.89516e+02 Constr. rmsd 3.09004e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14853999 vol min/aver 0.316! load imb.: force 12.0% pme mesh/force 1.115 Step Time 14854000 29708.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54796e+03 2.45843e+04 1.78602e+04 1.70963e+02 3.42827e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63187e+04 -2.17781e+03 -2.59632e+05 5.96993e+02 -1.44303e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56005e+04 -8.87024e+04 4.79120e+05 2.97606e+02 3.72108e+02 Constr. rmsd 2.98050e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14854999 vol min/aver 0.330! load imb.: force 12.2% pme mesh/force 1.061 Step Time 14855000 29710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47144e+03 2.47124e+04 1.78257e+04 2.01832e+02 3.36333e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61065e+04 -2.28679e+03 -2.59742e+05 6.41084e+02 -1.44707e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55608e+04 -8.91462e+04 4.79206e+05 2.97393e+02 1.88712e+02 Constr. rmsd 3.17949e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14855999 vol min/aver 0.336! load imb.: force 10.2% pme mesh/force 1.107 Step Time 14856000 29712.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55489e+03 2.46570e+04 1.79079e+04 1.99567e+02 3.48670e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62660e+04 -1.96257e+03 -2.59773e+05 6.49116e+02 -1.44014e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51369e+04 -8.88774e+04 4.79233e+05 2.95124e+02 6.04606e+02 Constr. rmsd 2.92913e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14856999 vol min/aver 0.342! load imb.: force 14.8% pme mesh/force 1.090 Step Time 14857000 29714.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47762e+03 2.47936e+04 1.80034e+04 2.14682e+02 3.35868e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59322e+04 -2.84140e+03 -2.58089e+05 6.62094e+02 -1.43488e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54969e+04 -8.79913e+04 4.79160e+05 2.97052e+02 -1.25487e+01 Constr. rmsd 2.91921e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14857999 vol min/aver 0.345! load imb.: force 11.2% pme mesh/force 1.062 Step Time 14858000 29716.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59239e+03 2.47847e+04 1.78868e+04 1.85972e+02 3.47155e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61379e+04 -2.10707e+03 -2.58430e+05 6.36995e+02 -1.42841e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57757e+04 -8.70650e+04 4.79149e+05 2.98544e+02 -2.04107e+02 Constr. rmsd 3.00869e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14858999 vol min/aver 0.302! load imb.: force 12.4% pme mesh/force 1.131 Step Time 14859000 29718.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56079e+03 2.45971e+04 1.77550e+04 1.56314e+02 3.37100e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59589e+04 -3.33016e+03 -2.57278e+05 6.27455e+02 -1.43581e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59918e+04 -8.75895e+04 4.79025e+05 2.99701e+02 -4.43892e+01 Constr. rmsd 3.12895e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14859999 vol min/aver 0.316! load imb.: force 9.1% pme mesh/force 1.074 Step Time 14860000 29720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48164e+03 2.41872e+04 1.81402e+04 2.15323e+02 3.54463e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61952e+04 -2.16719e+03 -2.59020e+05 6.38436e+02 -1.43785e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52389e+04 -8.85458e+04 4.79271e+05 2.95670e+02 -3.10809e+02 Constr. rmsd 3.02949e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14860999 vol min/aver 0.336! load imb.: force 8.2% pme mesh/force 1.185 Step Time 14861000 29722.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36586e+03 2.39625e+04 1.80040e+04 2.07935e+02 3.34383e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63728e+04 -2.13853e+03 -2.59697e+05 6.54749e+02 -1.44924e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51440e+04 -8.97796e+04 4.79090e+05 2.95162e+02 -2.18420e+02 Constr. rmsd 3.05013e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14861999 vol min/aver 0.320! load imb.: force 13.0% pme mesh/force 1.114 Step Time 14862000 29724.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56956e+03 2.44691e+04 1.80244e+04 1.76039e+02 3.32528e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62383e+04 -2.57321e+03 -2.59275e+05 6.55666e+02 -1.44390e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50937e+04 -8.92959e+04 4.79255e+05 2.94893e+02 -3.52325e+02 Constr. rmsd 2.87636e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14862999 vol min/aver 0.320! load imb.: force 13.2% pme mesh/force 1.097 Step Time 14863000 29726.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42742e+03 2.45159e+04 1.79983e+04 1.77566e+02 3.42054e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61290e+04 -3.05549e+03 -2.58563e+05 6.40738e+02 -1.44309e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57080e+04 -8.86014e+04 4.79469e+05 2.98181e+02 -1.03858e+02 Constr. rmsd 2.96201e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14863999 vol min/aver 0.340! load imb.: force 14.9% pme mesh/force 1.069 Step Time 14864000 29728.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62122e+03 2.42951e+04 1.80468e+04 1.48374e+02 3.35247e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60963e+04 -3.13380e+03 -2.58699e+05 6.41445e+02 -1.44631e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54297e+04 -8.92016e+04 4.79412e+05 2.96692e+02 -7.87194e+02 Constr. rmsd 3.04090e-06 DD step 14864999 vol min/aver 0.337 load imb.: force 10.0% pme mesh/force 1.059 Step Time 14865000 29730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48244e+03 2.46312e+04 1.80451e+04 1.85368e+02 3.49603e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61601e+04 -2.80656e+03 -2.58906e+05 6.31215e+02 -1.44081e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59469e+04 -8.81336e+04 4.79578e+05 2.99460e+02 4.60720e+02 Constr. rmsd 2.98794e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14865999 vol min/aver 0.330! load imb.: force 10.9% pme mesh/force 1.074 Step Time 14866000 29732.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45887e+03 2.45304e+04 1.77702e+04 2.05876e+02 3.36929e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63540e+04 -1.92477e+03 -2.59873e+05 6.29929e+02 -1.44480e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56468e+04 -8.88329e+04 4.79467e+05 2.97853e+02 2.55261e+02 Constr. rmsd 2.94606e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14866999 vol min/aver 0.320! load imb.: force 9.4% pme mesh/force 1.107 Step Time 14867000 29734.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40167e+03 2.44374e+04 1.79178e+04 1.80791e+02 3.40104e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61218e+04 -2.98506e+03 -2.58032e+05 6.17850e+02 -1.43939e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53426e+04 -8.85963e+04 4.79436e+05 2.96225e+02 4.72616e+02 Constr. rmsd 3.03538e-06 DD step 14867999 vol min/aver 0.328 load imb.: force 10.6% pme mesh/force 1.064 Step Time 14868000 29736.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32126e+03 2.41947e+04 1.78307e+04 2.02470e+02 3.43672e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63526e+04 -2.79109e+03 -2.58760e+05 6.46413e+02 -1.44567e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49098e+04 -8.96569e+04 4.79432e+05 2.93909e+02 2.75484e+02 Constr. rmsd 3.01130e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14868999 vol min/aver 0.298! load imb.: force 11.5% pme mesh/force 1.083 Step Time 14869000 29738.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47784e+03 2.42506e+04 1.78873e+04 1.92915e+02 3.45369e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62759e+04 -2.59499e+03 -2.58381e+05 6.09241e+02 -1.43829e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43312e+04 -8.94977e+04 4.79664e+05 2.90812e+02 4.64039e+02 Constr. rmsd 2.99144e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14869999 vol min/aver 0.324! load imb.: force 11.4% pme mesh/force 1.132 Step Time 14870000 29740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67469e+03 2.43178e+04 1.81381e+04 2.01750e+02 3.36879e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60099e+04 -2.33790e+03 -2.58479e+05 6.29153e+02 -1.43477e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50414e+04 -8.84355e+04 4.79696e+05 2.94613e+02 -3.63824e+02 Constr. rmsd 2.96187e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14870999 vol min/aver 0.333! load imb.: force 10.8% pme mesh/force 1.076 Step Time 14871000 29742.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54803e+03 2.44178e+04 1.81038e+04 1.85090e+02 3.58953e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61806e+04 -2.37864e+03 -2.58736e+05 6.45568e+02 -1.43445e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56510e+04 -8.77936e+04 4.79607e+05 2.97876e+02 -4.43892e+02 Constr. rmsd 3.06716e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14871999 vol min/aver 0.328! load imb.: force 10.7% pme mesh/force 1.078 Step Time 14872000 29744.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62427e+03 2.44051e+04 1.79450e+04 2.22584e+02 3.33313e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62130e+04 -2.33187e+03 -2.59386e+05 6.54486e+02 -1.44320e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54009e+04 -8.89196e+04 4.79680e+05 2.96538e+02 -4.89516e+02 Constr. rmsd 2.90470e-06 DD step 14872999 vol min/aver 0.329 load imb.: force 8.9% pme mesh/force 1.081 Step Time 14873000 29746.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48088e+03 2.47199e+04 1.77870e+04 2.00136e+02 3.30157e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59949e+04 -2.72140e+03 -2.58556e+05 6.37646e+02 -1.44155e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45425e+04 -8.96127e+04 4.79643e+05 2.91943e+02 -5.39430e+02 Constr. rmsd 3.05086e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14873999 vol min/aver 0.322! load imb.: force 10.0% pme mesh/force 1.107 Step Time 14874000 29748.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59850e+03 2.44779e+04 1.77810e+04 2.20187e+02 3.39179e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60925e+04 -2.09367e+03 -2.59482e+05 6.38287e+02 -1.44375e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58855e+04 -8.84899e+04 4.79730e+05 2.99131e+02 -4.01452e+01 Constr. rmsd 2.93506e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14874999 vol min/aver 0.340! load imb.: force 12.9% pme mesh/force 1.138 Step Time 14875000 29750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49652e+03 2.44841e+04 1.79585e+04 1.99587e+02 3.48507e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61448e+04 -2.68060e+03 -2.58464e+05 6.14073e+02 -1.43762e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61056e+04 -8.76561e+04 4.79678e+05 3.00310e+02 -5.22004e+02 Constr. rmsd 3.16222e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14875999 vol min/aver 0.325! load imb.: force 20.7% pme mesh/force 1.042 Step Time 14876000 29752.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45223e+03 2.41214e+04 1.80450e+04 2.34678e+02 3.53727e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60099e+04 -2.43105e+03 -2.58495e+05 6.60726e+02 -1.43864e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44815e+04 -8.93829e+04 4.79731e+05 2.91616e+02 1.63685e+02 Constr. rmsd 2.92957e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 14876999 vol min/aver 0.341! load imb.: force 10.5% pme mesh/force 1.125 Step Time 14877000 29754.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53418e+03 2.42419e+04 1.79201e+04 2.17006e+02 3.38545e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60856e+04 -1.97114e+03 -2.58852e+05 6.59249e+02 -1.43780e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48161e+04 -8.89638e+04 4.79757e+05 2.93407e+02 -3.40977e+02 Constr. rmsd 3.00211e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14877999 vol min/aver 0.339! load imb.: force 9.0% pme mesh/force 1.115 Step Time 14878000 29756.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42052e+03 2.47254e+04 1.78872e+04 2.19580e+02 3.39732e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62728e+04 -2.01451e+03 -2.59105e+05 6.17862e+02 -1.43579e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49950e+04 -8.85836e+04 4.79641e+05 2.94365e+02 1.29600e+01 Constr. rmsd 3.04388e-06 DD step 14878999 vol min/aver 0.346 load imb.: force 10.3% pme mesh/force 1.050 Step Time 14879000 29758.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50621e+03 2.44406e+04 1.78345e+04 2.12527e+02 3.43084e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60598e+04 -2.63178e+03 -2.58438e+05 6.16739e+02 -1.43969e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62432e+04 -8.77258e+04 4.79696e+05 3.01046e+02 -5.42651e+01 Constr. rmsd 3.14389e-06 DD step 14879999 vol min/aver 0.343 load imb.: force 9.9% pme mesh/force 1.062 Step Time 14880000 29760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54568e+03 2.47958e+04 1.79989e+04 1.63262e+02 3.44149e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59211e+04 -2.51185e+03 -2.58132e+05 5.83360e+02 -1.43194e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53993e+04 -8.77951e+04 4.79694e+05 2.96529e+02 3.64458e+02 Constr. rmsd 2.94267e-06 DD step 14880999 vol min/aver 0.340 load imb.: force 13.1% pme mesh/force 1.116 Step Time 14881000 29762.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48084e+03 2.42823e+04 1.80668e+04 2.07397e+02 3.48039e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60960e+04 -2.11842e+03 -2.58665e+05 5.98967e+02 -1.43570e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53869e+04 -8.81836e+04 4.79753e+05 2.96462e+02 -3.14340e+01 Constr. rmsd 2.94312e-06 DD step 14881999 vol min/aver 0.329 load imb.: force 11.6% pme mesh/force 1.109 Step Time 14882000 29764.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71588e+03 2.44442e+04 1.80414e+04 1.55913e+02 3.42256e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60934e+04 -1.68036e+03 -2.59414e+05 6.21734e+02 -1.43600e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64004e+04 -8.71991e+04 4.79900e+05 3.01887e+02 1.24007e+02 Constr. rmsd 3.14929e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14882999 vol min/aver 0.339! load imb.: force 10.0% pme mesh/force 1.085 Step Time 14883000 29766.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56536e+03 2.45991e+04 1.80182e+04 1.92372e+02 3.45254e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62156e+04 -2.62881e+03 -2.58210e+05 6.21503e+02 -1.43174e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57059e+04 -8.74678e+04 4.79929e+05 2.98170e+02 -7.13842e+02 Constr. rmsd 2.93726e-06 DD step 14883999 vol min/aver 0.326 load imb.: force 11.5% pme mesh/force 1.062 Step Time 14884000 29768.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51575e+03 2.43904e+04 1.81539e+04 1.59840e+02 3.46022e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63331e+04 -2.05450e+03 -2.59171e+05 6.49037e+02 -1.43563e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49054e+04 -8.86574e+04 4.80133e+05 2.93885e+02 1.67667e+02 Constr. rmsd 2.89407e-06 DD step 14884999 vol min/aver 0.319 load imb.: force 10.8% pme mesh/force 1.069 Step Time 14885000 29770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52978e+03 2.43405e+04 1.79934e+04 2.39810e+02 3.54971e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63055e+04 -2.74278e+03 -2.58769e+05 6.23366e+02 -1.43930e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59839e+04 -8.79459e+04 4.80065e+05 2.99658e+02 -4.58238e+01 Constr. rmsd 3.12414e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14885999 vol min/aver 0.314! load imb.: force 10.3% pme mesh/force 1.082 Step Time 14886000 29772.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52536e+03 2.44831e+04 1.81293e+04 1.81636e+02 3.54410e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63208e+04 -1.90709e+03 -2.60293e+05 6.24357e+02 -1.44392e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53094e+04 -8.90825e+04 4.80180e+05 2.96048e+02 4.04858e+02 Constr. rmsd 2.99484e-06 DD step 14886999 vol min/aver 0.309 load imb.: force 12.3% pme mesh/force 1.094 Step Time 14887000 29774.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69747e+03 2.42856e+04 1.78845e+04 1.96156e+02 3.55475e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63538e+04 -2.63661e+03 -2.58891e+05 6.47512e+02 -1.43908e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54298e+04 -8.84780e+04 4.80172e+05 2.96692e+02 1.39776e+02 Constr. rmsd 2.99910e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14887999 vol min/aver 0.326! load imb.: force 10.4% pme mesh/force 1.089 Step Time 14888000 29776.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66231e+03 2.39580e+04 1.80040e+04 1.90500e+02 3.65288e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65557e+04 -2.36203e+03 -2.59103e+05 6.34181e+02 -1.43807e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54142e+04 -8.83929e+04 4.80250e+05 2.96608e+02 3.10625e+02 Constr. rmsd 2.90637e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14888999 vol min/aver 0.341! load imb.: force 14.1% pme mesh/force 1.063 Step Time 14889000 29778.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49994e+03 2.42898e+04 1.79415e+04 1.73323e+02 3.47426e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63169e+04 -2.67579e+03 -2.58463e+05 6.07867e+02 -1.43835e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50016e+04 -8.88332e+04 4.80358e+05 2.94400e+02 1.85492e+02 Constr. rmsd 3.02009e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14889999 vol min/aver 0.330! load imb.: force 10.2% pme mesh/force 1.046 Step Time 14890000 29780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39148e+03 2.43764e+04 1.80696e+04 1.60560e+02 3.50084e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63330e+04 -2.19117e+03 -2.59668e+05 6.22262e+02 -1.44405e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59776e+04 -8.84277e+04 4.80382e+05 2.99624e+02 2.98765e+02 Constr. rmsd 2.84838e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14890999 vol min/aver 0.338! load imb.: force 9.3% pme mesh/force 1.075 Step Time 14891000 29782.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49870e+03 2.38083e+04 1.79466e+04 1.68556e+02 3.58403e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65014e+04 -2.89542e+03 -2.59987e+05 6.08187e+02 -1.45767e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50139e+04 -9.07533e+04 4.80426e+05 2.94466e+02 -3.47288e+02 Constr. rmsd 2.94487e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14891999 vol min/aver 0.331! load imb.: force 9.3% pme mesh/force 1.064 Step Time 14892000 29784.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51800e+03 2.42070e+04 1.80105e+04 1.73694e+02 3.45529e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64369e+04 -2.75609e+03 -2.60160e+05 5.83749e+02 -1.45531e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50724e+04 -9.04587e+04 4.80437e+05 2.94779e+02 -5.25306e+02 Constr. rmsd 2.88452e-06 DD step 14892999 vol min/aver 0.330 load imb.: force 11.6% pme mesh/force 1.109 Step Time 14893000 29786.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46866e+03 2.39915e+04 1.79586e+04 1.87803e+02 3.48512e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65080e+04 -2.31435e+03 -2.59904e+05 6.13350e+02 -1.45005e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45807e+04 -9.04246e+04 4.80602e+05 2.92147e+02 -1.01782e+02 Constr. rmsd 2.96108e-06 DD step 14893999 vol min/aver 0.290 load imb.: force 10.2% pme mesh/force 1.088 Step Time 14894000 29788.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44336e+03 2.42962e+04 1.78004e+04 2.09695e+02 3.41514e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61735e+04 -2.80349e+03 -2.59597e+05 6.10413e+02 -1.45452e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43096e+04 -9.11420e+04 4.80815e+05 2.90696e+02 3.24809e+02 Constr. rmsd 2.90859e-06 DD step 14894999 vol min/aver 0.276 load imb.: force 10.4% pme mesh/force 1.100 Step Time 14895000 29790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44881e+03 2.43080e+04 1.80186e+04 1.45603e+02 3.40170e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60587e+04 -2.83507e+03 -2.59171e+05 5.84486e+02 -1.45040e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41139e+04 -9.09260e+04 4.80670e+05 2.89649e+02 -3.59326e+00 Constr. rmsd 2.99795e-06 DD step 14895999 vol min/aver 0.268 load imb.: force 11.8% pme mesh/force 1.092 Step Time 14896000 29792.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48895e+03 2.42703e+04 1.80297e+04 1.95041e+02 3.45200e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60610e+04 -2.28447e+03 -2.59581e+05 6.19133e+02 -1.44749e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59513e+04 -8.87979e+04 4.80639e+05 2.99483e+02 6.26147e+00 Constr. rmsd 3.08782e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 14896999 vol min/aver 0.274! load imb.: force 11.5% pme mesh/force 1.055 Step Time 14897000 29794.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61372e+03 2.42271e+04 1.78164e+04 2.07250e+02 3.45100e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61402e+04 -3.24956e+03 -2.58349e+05 6.46626e+02 -1.44497e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48825e+04 -8.96142e+04 4.80612e+05 2.93763e+02 -3.14805e+02 Constr. rmsd 2.96685e-06 DD step 14897999 vol min/aver 0.286 load imb.: force 10.0% pme mesh/force 1.081 Step Time 14898000 29796.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48709e+03 2.43366e+04 1.78848e+04 1.57471e+02 3.49155e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61742e+04 -2.41440e+03 -2.59275e+05 6.11755e+02 -1.44546e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50902e+04 -8.94557e+04 4.80619e+05 2.94874e+02 1.25174e+02 Constr. rmsd 2.89297e-06 DD step 14898999 vol min/aver 0.300 load imb.: force 8.2% pme mesh/force 1.083 Step Time 14899000 29798.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52517e+03 2.43224e+04 1.79137e+04 1.79886e+02 3.44950e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63632e+04 -3.06735e+03 -2.58420e+05 6.46453e+02 -1.44087e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52915e+04 -8.87956e+04 4.80674e+05 2.95952e+02 -2.58617e+01 Constr. rmsd 3.06492e-06 DD step 14899999 vol min/aver 0.293 load imb.: force 15.7% pme mesh/force 1.065 Step Time 14900000 29800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38122e+03 2.42613e+04 1.80546e+04 1.94681e+02 3.47340e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62657e+04 -1.62416e+03 -2.60046e+05 6.35939e+02 -1.44403e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54660e+04 -8.89373e+04 4.80720e+05 2.96886e+02 1.08397e+02 Constr. rmsd 3.05403e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14900999 vol min/aver 0.320! load imb.: force 11.1% pme mesh/force 1.044 Step Time 14901000 29802.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39644e+03 2.39721e+04 1.80344e+04 1.74243e+02 3.55132e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64174e+04 -1.82052e+03 -2.60141e+05 6.10412e+02 -1.44805e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51242e+04 -8.96810e+04 4.80798e+05 2.95056e+02 6.31184e+02 Constr. rmsd 2.97108e-06 DD step 14901999 vol min/aver 0.342 load imb.: force 15.5% pme mesh/force 1.060 Step Time 14902000 29804.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41784e+03 2.45071e+04 1.79332e+04 1.98548e+02 3.44102e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60004e+04 -2.04784e+03 -2.59534e+05 6.29510e+02 -1.44454e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59460e+04 -8.85077e+04 4.80714e+05 2.99455e+02 -9.56932e+01 Constr. rmsd 2.97371e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14902999 vol min/aver 0.324! load imb.: force 8.9% pme mesh/force 1.058 Step Time 14903000 29806.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53343e+03 2.39102e+04 1.79739e+04 1.72910e+02 3.40539e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61534e+04 -2.58136e+03 -2.59209e+05 6.47080e+02 -1.44994e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59325e+04 -8.90612e+04 4.80744e+05 2.99383e+02 -1.20406e+02 Constr. rmsd 2.87454e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14903999 vol min/aver 0.319! load imb.: force 11.4% pme mesh/force 1.092 Step Time 14904000 29808.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42310e+03 2.44017e+04 1.79747e+04 2.02745e+02 3.59293e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61931e+04 -2.42418e+03 -2.59775e+05 6.56143e+02 -1.44755e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53792e+04 -8.93756e+04 4.80828e+05 2.96421e+02 2.76344e+02 Constr. rmsd 3.01164e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 14904999 vol min/aver 0.337! load imb.: force 11.1% pme mesh/force 1.081 Step Time 14905000 29810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56447e+03 2.43199e+04 1.80236e+04 1.66570e+02 3.47952e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61876e+04 -2.34261e+03 -2.59453e+05 6.23602e+02 -1.44430e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50174e+04 -8.94130e+04 4.80905e+05 2.94485e+02 -3.59437e+01 Constr. rmsd 2.92373e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14905999 vol min/aver 0.332! load imb.: force 12.1% pme mesh/force 1.041 Step Time 14906000 29812.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66752e+03 2.42299e+04 1.80016e+04 1.75571e+02 3.42726e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60021e+04 -2.19489e+03 -2.59407e+05 6.30653e+02 -1.44468e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56772e+04 -8.87905e+04 4.81008e+05 2.98016e+02 -2.17103e+02 Constr. rmsd 3.00133e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14906999 vol min/aver 0.318! load imb.: force 13.0% pme mesh/force 1.053 Step Time 14907000 29814.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58677e+03 2.40141e+04 1.79960e+04 1.76563e+02 3.49298e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60840e+04 -2.64251e+03 -2.58896e+05 6.27063e+02 -1.44561e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46111e+04 -8.99503e+04 4.80932e+05 2.92310e+02 -3.80090e+02 Constr. rmsd 2.86365e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14907999 vol min/aver 0.341! load imb.: force 23.5% pme mesh/force 1.058 Step Time 14908000 29816.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40376e+03 2.43108e+04 1.81264e+04 1.94317e+02 3.42808e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60033e+04 -2.21524e+03 -2.59385e+05 5.99222e+02 -1.44535e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49720e+04 -8.95627e+04 4.81088e+05 2.94242e+02 7.64094e+00 Constr. rmsd 2.92124e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14908999 vol min/aver 0.350! load imb.: force 11.5% pme mesh/force 1.041 Step Time 14909000 29818.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39506e+03 2.41793e+04 1.81565e+04 1.94690e+02 3.55077e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60988e+04 -1.98202e+03 -2.59773e+05 6.59814e+02 -1.44520e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45921e+04 -8.99277e+04 4.81034e+05 2.92209e+02 -2.49630e+01 Constr. rmsd 2.92647e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14909999 vol min/aver 0.347! load imb.: force 9.4% pme mesh/force 1.097 Step Time 14910000 29820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46509e+03 2.43583e+04 1.81199e+04 1.86113e+02 3.43495e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62359e+04 -1.68605e+03 -2.59173e+05 6.16742e+02 -1.43442e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55644e+04 -8.78777e+04 4.81112e+05 2.97412e+02 4.34437e+02 Constr. rmsd 3.09191e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14910999 vol min/aver 0.336! load imb.: force 11.2% pme mesh/force 1.081 Step Time 14911000 29822.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43930e+03 2.44028e+04 1.81276e+04 1.95286e+02 3.44003e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61807e+04 -2.17068e+03 -2.58651e+05 6.70495e+02 -1.43366e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56798e+04 -8.76858e+04 4.81049e+05 2.98030e+02 1.85666e+02 Constr. rmsd 3.25837e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14911999 vol min/aver 0.347! load imb.: force 8.6% pme mesh/force 1.093 Step Time 14912000 29824.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57594e+03 2.45567e+04 1.79838e+04 2.02095e+02 3.41982e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62675e+04 -2.52321e+03 -2.58671e+05 6.62517e+02 -1.43525e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53169e+04 -8.82086e+04 4.81045e+05 2.96088e+02 1.05789e+01 Constr. rmsd 3.00231e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14912999 vol min/aver 0.330! load imb.: force 9.3% pme mesh/force 1.110 Step Time 14913000 29826.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53698e+03 2.42691e+04 1.78298e+04 2.07308e+02 3.43009e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61476e+04 -2.45207e+03 -2.58566e+05 6.11942e+02 -1.43985e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50795e+04 -8.89055e+04 4.80882e+05 2.94817e+02 1.71597e+02 Constr. rmsd 3.05677e-06 DD step 14913999 vol min/aver 0.323 load imb.: force 9.8% pme mesh/force 1.059 Step Time 14914000 29828.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44148e+03 2.42852e+04 1.77932e+04 2.12447e+02 3.40341e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60937e+04 -2.35292e+03 -2.58214e+05 6.48769e+02 -1.43689e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.66882e+04 -8.70005e+04 4.81026e+05 3.03428e+02 -3.99329e+02 Constr. rmsd 3.00019e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14914999 vol min/aver 0.332! load imb.: force 9.8% pme mesh/force 1.055 Step Time 14915000 29830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47101e+03 2.41333e+04 1.79668e+04 2.24371e+02 3.46005e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59828e+04 -2.20945e+03 -2.58482e+05 6.64736e+02 -1.43788e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54088e+04 -8.83792e+04 4.81109e+05 2.96580e+02 1.12740e+02 Constr. rmsd 3.10350e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14915999 vol min/aver 0.312! load imb.: force 12.1% pme mesh/force 1.111 Step Time 14916000 29832.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60323e+03 2.42739e+04 1.79013e+04 2.01928e+02 3.47194e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61690e+04 -2.23158e+03 -2.58313e+05 6.63589e+02 -1.43260e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56101e+04 -8.76497e+04 4.81142e+05 2.97657e+02 6.77091e+01 Constr. rmsd 3.04454e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14916999 vol min/aver 0.326! load imb.: force 10.8% pme mesh/force 1.108 Step Time 14917000 29834.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24925e+03 2.43308e+04 1.78986e+04 2.24077e+02 3.47158e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62529e+04 -2.41312e+03 -2.58403e+05 6.09535e+02 -1.43779e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60070e+04 -8.77720e+04 4.81130e+05 2.99782e+02 2.84071e+02 Constr. rmsd 3.03289e-06 DD step 14917999 vol min/aver 0.318 load imb.: force 10.8% pme mesh/force 1.106 Step Time 14918000 29836.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45512e+03 2.46300e+04 1.79259e+04 2.01172e+02 3.42308e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61631e+04 -2.83827e+03 -2.58339e+05 6.56215e+02 -1.43723e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59687e+04 -8.77541e+04 4.81245e+05 2.99577e+02 -6.24912e+02 Constr. rmsd 3.07013e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14918999 vol min/aver 0.328! load imb.: force 11.6% pme mesh/force 1.084 Step Time 14919000 29838.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46070e+03 2.43425e+04 1.79778e+04 1.88062e+02 3.56488e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65326e+04 -2.27745e+03 -2.59199e+05 6.21030e+02 -1.43789e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56281e+04 -8.81611e+04 4.81394e+05 2.97754e+02 3.30307e+02 Constr. rmsd 2.90671e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14919999 vol min/aver 0.342! load imb.: force 13.8% pme mesh/force 1.069 Step Time 14920000 29840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44571e+03 2.43320e+04 1.80196e+04 1.65473e+02 3.41520e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64061e+04 -2.55982e+03 -2.59223e+05 6.10093e+02 -1.44388e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51335e+04 -8.92549e+04 4.81438e+05 2.95106e+02 -2.34901e+01 Constr. rmsd 2.98637e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14920999 vol min/aver 0.336! load imb.: force 12.2% pme mesh/force 1.109 Step Time 14921000 29842.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48000e+03 2.46719e+04 1.79402e+04 1.84402e+02 3.42244e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63813e+04 -2.62588e+03 -2.59030e+05 5.87351e+02 -1.43988e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56186e+04 -8.83696e+04 4.81521e+05 2.97703e+02 5.86707e+01 Constr. rmsd 2.95097e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14921999 vol min/aver 0.353! load imb.: force 11.0% pme mesh/force 1.118 Step Time 14922000 29844.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44154e+03 2.47921e+04 1.77941e+04 1.84480e+02 3.42756e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62243e+04 -2.44337e+03 -2.58970e+05 6.89333e+02 -1.43860e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56443e+04 -8.82157e+04 4.81704e+05 2.97840e+02 3.49005e+02 Constr. rmsd 3.10543e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14922999 vol min/aver 0.328! load imb.: force 7.9% pme mesh/force 1.085 Step Time 14923000 29846.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32545e+03 2.44846e+04 1.79044e+04 2.12920e+02 3.39297e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62311e+04 -2.76280e+03 -2.58146e+05 6.90670e+02 -1.43667e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58393e+04 -8.78274e+04 4.81590e+05 2.98884e+02 6.42562e+02 Constr. rmsd 3.11585e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14923999 vol min/aver 0.327! load imb.: force 9.7% pme mesh/force 1.101 Step Time 14924000 29848.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65495e+03 2.45973e+04 1.81019e+04 1.61279e+02 3.56971e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61430e+04 -1.90946e+03 -2.58788e+05 6.54818e+02 -1.42815e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60049e+04 -8.68099e+04 4.81633e+05 2.99771e+02 1.07146e+01 Constr. rmsd 3.02690e-06 DD step 14924999 vol min/aver 0.323 load imb.: force 12.5% pme mesh/force 1.109 Step Time 14925000 29850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45188e+03 2.43708e+04 1.80209e+04 2.59551e+02 3.36863e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62271e+04 -2.29661e+03 -2.58960e+05 6.59919e+02 -1.43898e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57242e+04 -8.81740e+04 4.81563e+05 2.98268e+02 -2.95931e+02 Constr. rmsd 3.07667e-06 DD step 14925999 vol min/aver 0.327 load imb.: force 10.4% pme mesh/force 1.092 Step Time 14926000 29852.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52856e+03 2.47913e+04 1.79936e+04 1.78685e+02 3.28211e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61763e+04 -2.07933e+03 -2.58737e+05 6.25055e+02 -1.43241e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63126e+04 -8.69282e+04 4.81702e+05 3.01417e+02 2.23061e+02 Constr. rmsd 2.93094e-06 DD step 14926999 vol min/aver 0.340 load imb.: force 12.6% pme mesh/force 1.086 Step Time 14927000 29854.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40011e+03 2.42627e+04 1.80128e+04 2.08226e+02 3.44032e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62574e+04 -1.60452e+03 -2.59467e+05 6.83592e+02 -1.43807e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.65096e+04 -8.72972e+04 4.81741e+05 3.02472e+02 3.65096e+02 Constr. rmsd 3.04797e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14927999 vol min/aver 0.329! load imb.: force 11.3% pme mesh/force 1.120 Step Time 14928000 29856.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61358e+03 2.42844e+04 1.80573e+04 2.05189e+02 3.38576e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60788e+04 -2.69748e+03 -2.58506e+05 5.99891e+02 -1.43979e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62214e+04 -8.77572e+04 4.81676e+05 3.00929e+02 -3.17260e+02 Constr. rmsd 3.12452e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14928999 vol min/aver 0.326! load imb.: force 9.7% pme mesh/force 1.099 Step Time 14929000 29858.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39997e+03 2.43952e+04 1.81457e+04 2.44053e+02 3.44299e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60140e+04 -2.03470e+03 -2.59352e+05 6.58448e+02 -1.44086e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55568e+04 -8.85291e+04 4.81883e+05 2.97372e+02 2.19133e+02 Constr. rmsd 2.92984e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 14929999 vol min/aver 0.305! load imb.: force 22.4% pme mesh/force 1.002 Step Time 14930000 29860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65226e+03 2.43050e+04 1.79494e+04 1.62654e+02 3.37997e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58062e+04 -3.12871e+03 -2.57928e+05 6.23685e+02 -1.44177e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54558e+04 -8.87214e+04 4.81843e+05 2.96831e+02 -2.91165e+02 Constr. rmsd 2.91334e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14930999 vol min/aver 0.317! load imb.: force 9.4% pme mesh/force 1.107 Step Time 14931000 29862.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71749e+03 2.44454e+04 1.80606e+04 1.99297e+02 3.33656e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57526e+04 -2.57453e+03 -2.57973e+05 6.37011e+02 -1.43399e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53828e+04 -8.80162e+04 4.81690e+05 2.96441e+02 -3.26600e+02 Constr. rmsd 2.98948e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14931999 vol min/aver 0.291! load imb.: force 9.2% pme mesh/force 1.086 Step Time 14932000 29864.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60466e+03 2.47101e+04 1.81549e+04 1.95828e+02 3.38836e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57181e+04 -1.82694e+03 -2.58722e+05 6.62733e+02 -1.43114e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55315e+04 -8.75829e+04 4.81744e+05 2.97236e+02 -2.15133e+01 Constr. rmsd 2.94584e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14932999 vol min/aver 0.304! load imb.: force 12.5% pme mesh/force 1.069 Step Time 14933000 29866.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51585e+03 2.42423e+04 1.81908e+04 1.83873e+02 3.48918e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59088e+04 -2.15264e+03 -2.58601e+05 6.59103e+02 -1.43564e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52342e+04 -8.83297e+04 4.81809e+05 2.95645e+02 -2.43965e+02 Constr. rmsd 2.88878e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14933999 vol min/aver 0.301! load imb.: force 12.6% pme mesh/force 1.026 Step Time 14934000 29868.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48007e+03 2.46944e+04 1.80188e+04 1.93275e+02 3.49554e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58732e+04 -2.99164e+03 -2.57790e+05 6.30872e+02 -1.43396e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61558e+04 -8.72401e+04 4.82013e+05 3.00578e+02 2.36278e+02 Constr. rmsd 2.99330e-06 DD step 14934999 vol min/aver 0.322 load imb.: force 9.8% pme mesh/force 1.087 Step Time 14935000 29870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59926e+03 2.41709e+04 1.79824e+04 1.70568e+02 3.40540e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60320e+04 -3.30591e+03 -2.56731e+05 6.27798e+02 -1.43049e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53634e+04 -8.76857e+04 4.81967e+05 2.96337e+02 -2.83973e+02 Constr. rmsd 3.23858e-06 DD step 14935999 vol min/aver 0.315 load imb.: force 10.9% pme mesh/force 1.129 Step Time 14936000 29872.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66734e+03 2.45098e+04 1.79697e+04 1.74218e+02 3.44180e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59616e+04 -2.01350e+03 -2.59076e+05 6.22456e+02 -1.43743e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60208e+04 -8.77222e+04 4.82073e+05 2.99856e+02 1.44960e+02 Constr. rmsd 3.06825e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14936999 vol min/aver 0.289! load imb.: force 13.7% pme mesh/force 1.059 Step Time 14937000 29874.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68535e+03 2.42393e+04 1.81381e+04 2.14184e+02 3.33431e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59794e+04 -2.70062e+03 -2.58442e+05 6.32979e+02 -1.43919e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49523e+04 -8.89667e+04 4.82087e+05 2.94136e+02 -1.98804e+00 Constr. rmsd 2.92010e-06 DD step 14937999 vol min/aver 0.329 load imb.: force 12.1% pme mesh/force 1.081 Step Time 14938000 29876.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50010e+03 2.45285e+04 1.79885e+04 1.71424e+02 3.38205e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60571e+04 -2.32905e+03 -2.59405e+05 6.40755e+02 -1.44466e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45327e+04 -8.99331e+04 4.82388e+05 2.91890e+02 3.80799e+02 Constr. rmsd 3.02045e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14938999 vol min/aver 0.338! load imb.: force 9.7% pme mesh/force 1.067 Step Time 14939000 29878.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54107e+03 2.42616e+04 1.79356e+04 1.46378e+02 3.35160e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58606e+04 -2.32610e+03 -2.59007e+05 6.19375e+02 -1.44617e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54527e+04 -8.91639e+04 4.82472e+05 2.96815e+02 -2.98135e+02 Constr. rmsd 2.99634e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14939999 vol min/aver 0.319! load imb.: force 11.2% pme mesh/force 1.097 Step Time 14940000 29880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52290e+03 2.43912e+04 1.79467e+04 1.82408e+02 3.59936e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62559e+04 -1.99117e+03 -2.60691e+05 6.69289e+02 -1.45114e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54701e+04 -8.96438e+04 4.82614e+05 2.96908e+02 3.91274e+02 Constr. rmsd 2.95578e-06 DD step 14940999 vol min/aver 0.311 load imb.: force 10.5% pme mesh/force 1.139 Step Time 14941000 29882.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58452e+03 2.44518e+04 1.78492e+04 1.71334e+02 3.45197e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58715e+04 -2.98702e+03 -2.58762e+05 5.90219e+02 -1.44779e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48762e+04 -8.99026e+04 4.82642e+05 2.93729e+02 -1.94649e+02 Constr. rmsd 2.89986e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14941999 vol min/aver 0.334! load imb.: force 11.9% pme mesh/force 1.103 Step Time 14942000 29884.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46148e+03 2.42279e+04 1.79929e+04 2.00457e+02 3.38745e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59075e+04 -2.70291e+03 -2.58970e+05 6.56127e+02 -1.44839e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56982e+04 -8.91405e+04 4.82701e+05 2.98129e+02 2.36072e+01 Constr. rmsd 2.96839e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14942999 vol min/aver 0.328! load imb.: force 14.3% pme mesh/force 1.075 Step Time 14943000 29886.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46565e+03 2.44455e+04 1.79717e+04 2.01890e+02 3.44090e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62456e+04 -2.25657e+03 -2.59771e+05 6.19587e+02 -1.44636e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53183e+04 -8.93180e+04 4.82744e+05 2.96095e+02 2.61253e+02 Constr. rmsd 2.99557e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14943999 vol min/aver 0.323! load imb.: force 12.0% pme mesh/force 1.079 Step Time 14944000 29888.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62064e+03 2.44855e+04 1.79601e+04 1.80826e+02 3.44682e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62594e+04 -2.44924e+03 -2.59361e+05 5.98613e+02 -1.44258e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60704e+04 -8.81879e+04 4.82779e+05 3.00121e+02 2.30539e+02 Constr. rmsd 3.02659e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14944999 vol min/aver 0.340! load imb.: force 9.8% pme mesh/force 1.056 Step Time 14945000 29890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44567e+03 2.45382e+04 1.78801e+04 1.92491e+02 3.44907e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61314e+04 -2.89079e+03 -2.59059e+05 6.10527e+02 -1.44703e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53743e+04 -8.93283e+04 4.82746e+05 2.96395e+02 -1.40926e+01 Constr. rmsd 2.98862e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14945999 vol min/aver 0.307! load imb.: force 9.0% pme mesh/force 1.068 Step Time 14946000 29892.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55611e+03 2.42921e+04 1.80088e+04 1.94634e+02 3.46900e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60409e+04 -2.55167e+03 -2.59121e+05 6.86463e+02 -1.44425e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56113e+04 -8.88137e+04 4.82854e+05 2.97664e+02 -9.15844e+01 Constr. rmsd 2.91101e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14946999 vol min/aver 0.334! load imb.: force 11.8% pme mesh/force 1.043 Step Time 14947000 29894.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44124e+03 2.44495e+04 1.80394e+04 1.87502e+02 3.38190e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61330e+04 -2.73949e+03 -2.59363e+05 6.11040e+02 -1.44859e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59373e+04 -8.89219e+04 4.82832e+05 2.99408e+02 -5.62262e+02 Constr. rmsd 3.00745e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14947999 vol min/aver 0.330! load imb.: force 10.8% pme mesh/force 1.086 Step Time 14948000 29896.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48909e+03 2.45459e+04 1.79746e+04 1.87661e+02 3.61382e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62346e+04 -2.87631e+03 -2.58818e+05 6.04168e+02 -1.44045e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54979e+04 -8.85469e+04 4.82946e+05 2.97057e+02 5.18265e+02 Constr. rmsd 2.98061e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14948999 vol min/aver 0.310! load imb.: force 11.0% pme mesh/force 1.058 Step Time 14949000 29898.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47173e+03 2.43072e+04 1.79596e+04 2.23836e+02 3.51672e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63799e+04 -3.22506e+03 -2.58820e+05 6.16740e+02 -1.44570e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49997e+04 -8.95701e+04 4.82812e+05 2.94390e+02 -3.07042e+02 Constr. rmsd 2.90526e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14949999 vol min/aver 0.325! load imb.: force 9.5% pme mesh/force 1.082 Step Time 14950000 29900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59194e+03 2.44839e+04 1.79085e+04 1.64936e+02 3.48358e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62073e+04 -2.93558e+03 -2.58824e+05 6.43338e+02 -1.44276e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57021e+04 -8.85739e+04 4.82772e+05 2.98150e+02 1.46105e+02 Constr. rmsd 3.03629e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14950999 vol min/aver 0.288! load imb.: force 11.9% pme mesh/force 1.062 Step Time 14951000 29902.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36376e+03 2.42630e+04 1.79507e+04 1.86803e+02 3.55709e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58778e+04 -1.48360e+03 -2.59880e+05 6.09211e+02 -1.44556e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55842e+04 -8.89716e+04 4.82844e+05 2.97518e+02 4.45053e+02 Constr. rmsd 3.04059e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14951999 vol min/aver 0.312! load imb.: force 11.0% pme mesh/force 1.065 Step Time 14952000 29904.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40262e+03 2.46346e+04 1.80045e+04 2.02349e+02 3.53192e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57170e+04 -2.79800e+03 -2.58140e+05 5.92249e+02 -1.43853e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50550e+04 -8.87977e+04 4.82809e+05 2.94686e+02 2.29445e+02 Constr. rmsd 3.09784e-06 DD step 14952999 vol min/aver 0.311 load imb.: force 12.1% pme mesh/force 1.039 Step Time 14953000 29906.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45083e+03 2.43055e+04 1.78255e+04 1.81862e+02 3.40792e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58015e+04 -2.71973e+03 -2.58132e+05 6.09964e+02 -1.44269e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47426e+04 -8.95264e+04 4.82877e+05 2.93014e+02 8.24113e+01 Constr. rmsd 2.94745e-06 DD step 14953999 vol min/aver 0.324 load imb.: force 8.6% pme mesh/force 1.055 Step Time 14954000 29908.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41085e+03 2.42521e+04 1.79387e+04 1.61564e+02 3.39638e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59350e+04 -2.46463e+03 -2.58863e+05 6.30221e+02 -1.44603e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48191e+04 -8.97840e+04 4.82924e+05 2.93423e+02 -1.28069e+02 Constr. rmsd 2.92101e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14954999 vol min/aver 0.321! load imb.: force 10.2% pme mesh/force 1.090 Step Time 14955000 29910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42993e+03 2.41183e+04 1.78846e+04 1.87408e+02 3.49401e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60674e+04 -1.80040e+03 -2.60098e+05 6.25225e+02 -1.45091e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48446e+04 -9.02467e+04 4.83078e+05 2.93560e+02 4.31359e+02 Constr. rmsd 2.95458e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14955999 vol min/aver 0.324! load imb.: force 9.9% pme mesh/force 1.085 Step Time 14956000 29912.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36544e+03 2.44090e+04 1.76654e+04 1.30960e+02 3.43072e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62277e+04 -2.77644e+03 -2.59352e+05 6.23432e+02 -1.45276e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54522e+04 -8.98236e+04 4.83126e+05 2.96812e+02 -2.25199e+02 Constr. rmsd 2.99833e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14956999 vol min/aver 0.305! load imb.: force 10.0% pme mesh/force 1.054 Step Time 14957000 29914.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29632e+03 2.39731e+04 1.79634e+04 2.25344e+02 3.42213e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62005e+04 -2.25355e+03 -2.60109e+05 5.97798e+02 -1.45684e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53683e+04 -9.03159e+04 4.83159e+05 2.96363e+02 1.80801e+02 Constr. rmsd 3.05181e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14957999 vol min/aver 0.312! load imb.: force 12.6% pme mesh/force 1.076 Step Time 14958000 29916.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46672e+03 2.41365e+04 1.81432e+04 1.75846e+02 3.59501e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60797e+04 -2.60236e+03 -2.59496e+05 6.16638e+02 -1.44885e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.39240e+04 -9.09609e+04 4.83260e+05 2.88632e+02 1.07690e+02 Constr. rmsd 2.90184e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14958999 vol min/aver 0.299! load imb.: force 9.2% pme mesh/force 1.039 Step Time 14959000 29918.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58620e+03 2.44946e+04 1.80049e+04 1.82501e+02 3.55144e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60895e+04 -3.16511e+03 -2.58616e+05 6.51012e+02 -1.44221e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53443e+04 -8.88763e+04 4.83143e+05 2.96234e+02 1.14228e+01 Constr. rmsd 3.10404e-06 DD step 14959999 vol min/aver 0.310 load imb.: force 10.6% pme mesh/force 1.053 Step Time 14960000 29920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41822e+03 2.43705e+04 1.79792e+04 1.85750e+02 3.52874e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62024e+04 -2.72133e+03 -2.58584e+05 6.71724e+02 -1.43948e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45761e+04 -8.93722e+04 4.83293e+05 2.92123e+02 -3.05781e+02 Constr. rmsd 3.01534e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14960999 vol min/aver 0.328! load imb.: force 15.6% pme mesh/force 1.058 Step Time 14961000 29922.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50438e+03 2.38846e+04 1.78649e+04 2.11125e+02 3.43523e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60099e+04 -3.07968e+03 -2.58093e+05 6.32047e+02 -1.44631e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48291e+04 -8.98015e+04 4.83283e+05 2.93477e+02 -3.08128e+02 Constr. rmsd 2.94369e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14961999 vol min/aver 0.317! load imb.: force 14.7% pme mesh/force 1.083 Step Time 14962000 29924.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54222e+03 2.46445e+04 1.79220e+04 2.23164e+02 3.48566e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60160e+04 -2.48507e+03 -2.59064e+05 6.52328e+02 -1.44063e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54449e+04 -8.86179e+04 4.83442e+05 2.96773e+02 -2.15547e+02 Constr. rmsd 3.04481e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14962999 vol min/aver 0.307! load imb.: force 11.4% pme mesh/force 1.049 Step Time 14963000 29926.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40474e+03 2.41482e+04 1.79550e+04 1.83339e+02 3.55124e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61584e+04 -2.66380e+03 -2.58641e+05 5.95763e+02 -1.44308e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56809e+04 -8.86271e+04 4.83254e+05 2.98036e+02 3.70493e+02 Constr. rmsd 3.02613e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 14963999 vol min/aver 0.300! load imb.: force 9.3% pme mesh/force 1.071 Step Time 14964000 29928.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45752e+03 2.43289e+04 1.79720e+04 1.66238e+02 3.50445e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60326e+04 -2.49065e+03 -2.58257e+05 5.93785e+02 -1.43692e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53069e+04 -8.83854e+04 4.83393e+05 2.96034e+02 2.40130e+02 Constr. rmsd 3.10284e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 14964999 vol min/aver 0.286! load imb.: force 12.2% pme mesh/force 1.125 Step Time 14965000 29930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46024e+03 2.41578e+04 1.79372e+04 1.77331e+02 3.55053e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59705e+04 -3.12913e+03 -2.58042e+05 6.48284e+02 -1.44269e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60729e+04 -8.81961e+04 4.83387e+05 3.00135e+02 3.02339e+02 Constr. rmsd 2.95110e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 14965999 vol min/aver 0.304! load imb.: force 12.8% pme mesh/force 1.075 Step Time 14966000 29932.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43107e+03 2.43788e+04 1.76631e+04 1.94405e+02 3.45957e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60012e+04 -2.45013e+03 -2.58838e+05 6.39613e+02 -1.44520e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51703e+04 -8.93496e+04 4.83454e+05 2.95303e+02 1.07735e+02 Constr. rmsd 2.96062e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14966999 vol min/aver 0.333! load imb.: force 10.2% pme mesh/force 1.090 Step Time 14967000 29934.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48929e+03 2.37668e+04 1.78073e+04 1.45006e+02 3.43657e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62191e+04 -1.61508e+03 -2.59934e+05 5.96888e+02 -1.45088e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47490e+04 -9.03393e+04 4.83435e+05 2.93048e+02 5.13595e+02 Constr. rmsd 3.07058e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 14967999 vol min/aver 0.321! load imb.: force 11.8% pme mesh/force 1.046 Step Time 14968000 29936.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53285e+03 2.43293e+04 1.78940e+04 1.71893e+02 3.38767e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60836e+04 -2.11921e+03 -2.59818e+05 6.41030e+02 -1.44897e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46579e+04 -9.02392e+04 4.83371e+05 2.92561e+02 -5.78696e+02 Constr. rmsd 2.80521e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14968999 vol min/aver 0.342! load imb.: force 8.8% pme mesh/force 1.100 Step Time 14969000 29938.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34186e+03 2.43470e+04 1.78421e+04 1.88942e+02 3.47935e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60349e+04 -2.05137e+03 -2.58776e+05 6.94401e+02 -1.43899e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56462e+04 -8.82528e+04 4.83283e+05 2.97851e+02 -3.21250e+01 Constr. rmsd 2.96292e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14969999 vol min/aver 0.335! load imb.: force 11.4% pme mesh/force 1.089 Step Time 14970000 29940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48139e+03 2.43994e+04 1.78001e+04 1.76427e+02 3.43414e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59892e+04 -1.71150e+03 -2.59481e+05 6.76955e+02 -1.44235e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49480e+04 -8.92871e+04 4.83248e+05 2.94113e+02 4.57438e+02 Constr. rmsd 2.95692e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14970999 vol min/aver 0.337! load imb.: force 8.6% pme mesh/force 1.102 Step Time 14971000 29942.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58197e+03 2.40561e+04 1.79518e+04 1.59122e+02 3.48805e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56732e+04 -1.89559e+03 -2.59023e+05 6.38515e+02 -1.44370e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55010e+04 -8.88692e+04 4.83379e+05 2.97073e+02 1.68784e+02 Constr. rmsd 3.08934e-06 DD step 14971999 vol min/aver 0.317 load imb.: force 10.9% pme mesh/force 1.051 Step Time 14972000 29944.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63053e+03 2.46135e+04 1.79467e+04 1.85607e+02 3.46147e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56134e+04 -3.03281e+03 -2.57820e+05 6.09056e+02 -1.43792e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55129e+04 -8.82793e+04 4.83531e+05 2.97137e+02 -4.52032e+02 Constr. rmsd 2.99176e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14972999 vol min/aver 0.333! load imb.: force 10.4% pme mesh/force 1.066 Step Time 14973000 29946.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53292e+03 2.42150e+04 1.77823e+04 1.87673e+02 3.41946e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58786e+04 -2.57037e+03 -2.58831e+05 6.28505e+02 -1.44757e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55300e+04 -8.92268e+04 4.83636e+05 2.97229e+02 2.04755e+02 Constr. rmsd 3.07231e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14973999 vol min/aver 0.325! load imb.: force 11.6% pme mesh/force 1.106 Step Time 14974000 29948.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63464e+03 2.43529e+04 1.79255e+04 2.09649e+02 3.46682e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59983e+04 -2.27233e+03 -2.59792e+05 6.26287e+02 -1.44850e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56939e+04 -8.91562e+04 4.83608e+05 2.98106e+02 -2.35324e+01 Constr. rmsd 2.98186e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14974999 vol min/aver 0.332! load imb.: force 10.3% pme mesh/force 1.121 Step Time 14975000 29950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71405e+03 2.45110e+04 1.77437e+04 1.94396e+02 3.32883e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57249e+04 -2.01110e+03 -2.59039e+05 6.34332e+02 -1.44199e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54980e+04 -8.87014e+04 4.83562e+05 2.97057e+02 1.39901e+02 Constr. rmsd 3.04125e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14975999 vol min/aver 0.314! load imb.: force 11.5% pme mesh/force 1.090 Step Time 14976000 29952.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33520e+03 2.41792e+04 1.78580e+04 1.85998e+02 3.45618e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60928e+04 -2.70041e+03 -2.58955e+05 6.28178e+02 -1.44920e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52853e+04 -8.96345e+04 4.83535e+05 2.95918e+02 -2.84129e+02 Constr. rmsd 3.01428e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14976999 vol min/aver 0.334! load imb.: force 12.9% pme mesh/force 1.087 Step Time 14977000 29954.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44291e+03 2.44184e+04 1.77733e+04 1.63234e+02 3.53023e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60414e+04 -2.05339e+03 -2.59201e+05 6.37643e+02 -1.44247e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51524e+04 -8.90945e+04 4.83667e+05 2.95207e+02 2.22427e+02 Constr. rmsd 3.06279e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14977999 vol min/aver 0.300! load imb.: force 9.6% pme mesh/force 1.110 Step Time 14978000 29956.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32873e+03 2.38371e+04 1.79699e+04 1.53442e+02 3.47045e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60938e+04 -2.49776e+03 -2.59224e+05 6.41517e+02 -1.45227e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47199e+04 -9.05071e+04 4.83672e+05 2.92893e+02 -2.74336e+02 Constr. rmsd 2.97868e-06 DD step 14978999 vol min/aver 0.319 load imb.: force 13.6% pme mesh/force 1.078 Step Time 14979000 29958.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49487e+03 2.39626e+04 1.78221e+04 2.25823e+02 3.38836e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60424e+04 -1.80324e+03 -2.59614e+05 6.42696e+02 -1.44838e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42189e+04 -9.06196e+04 4.83607e+05 2.90210e+02 -3.69678e+02 Constr. rmsd 2.91194e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14979999 vol min/aver 0.305! load imb.: force 12.4% pme mesh/force 1.098 Step Time 14980000 29960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32637e+03 2.42811e+04 1.80299e+04 1.56901e+02 3.49196e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59229e+04 -2.22097e+03 -2.59645e+05 6.20777e+02 -1.45036e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42057e+04 -9.08302e+04 4.83768e+05 2.90140e+02 1.03584e+02 Constr. rmsd 3.02629e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14980999 vol min/aver 0.314! load imb.: force 12.0% pme mesh/force 1.115 Step Time 14981000 29962.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44813e+03 2.39165e+04 1.79568e+04 1.94169e+02 3.43689e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58519e+04 -3.11983e+03 -2.59053e+05 6.39365e+02 -1.45729e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48253e+04 -9.09036e+04 4.83676e+05 2.93456e+02 -3.24488e+02 Constr. rmsd 2.84747e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14981999 vol min/aver 0.320! load imb.: force 10.9% pme mesh/force 1.098 Step Time 14982000 29964.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38162e+03 2.39985e+04 1.79409e+04 2.05669e+02 3.44071e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57974e+04 -2.05832e+03 -2.59658e+05 6.25261e+02 -1.45327e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43461e+04 -9.09805e+04 4.83812e+05 2.90892e+02 4.88898e+02 Constr. rmsd 2.91850e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14982999 vol min/aver 0.317! load imb.: force 9.5% pme mesh/force 1.150 Step Time 14983000 29966.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32180e+03 2.41386e+04 1.78520e+04 1.80339e+02 3.53989e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58126e+04 -2.41607e+03 -2.59146e+05 5.98234e+02 -1.45119e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49540e+04 -9.01649e+04 4.84033e+05 2.94145e+02 3.57385e+02 Constr. rmsd 2.84224e-06 DD step 14983999 vol min/aver 0.305 load imb.: force 19.9% pme mesh/force 1.037 Step Time 14984000 29968.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45487e+03 2.38071e+04 1.79713e+04 1.68397e+02 3.44064e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59996e+04 -1.69824e+03 -2.60070e+05 6.11150e+02 -1.45315e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49951e+04 -9.03201e+04 4.84087e+05 2.94365e+02 5.61598e+02 Constr. rmsd 2.96054e-06 DD step 14984999 vol min/aver 0.299 load imb.: force 10.7% pme mesh/force 1.111 Step Time 14985000 29970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69759e+03 2.40683e+04 1.79425e+04 2.06355e+02 3.42471e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60570e+04 -2.17703e+03 -2.59329e+05 6.51541e+02 -1.44458e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49239e+04 -8.95344e+04 4.84091e+05 2.93984e+02 -4.92902e+01 Constr. rmsd 3.08079e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14985999 vol min/aver 0.292! load imb.: force 12.7% pme mesh/force 1.075 Step Time 14986000 29972.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46924e+03 2.42956e+04 1.80209e+04 2.49866e+02 3.51797e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57305e+04 -2.23244e+03 -2.59815e+05 6.33058e+02 -1.45130e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53360e+04 -8.97939e+04 4.84069e+05 2.96190e+02 1.30612e+02 Constr. rmsd 2.99432e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14986999 vol min/aver 0.290! load imb.: force 11.3% pme mesh/force 1.066 Step Time 14987000 29974.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42767e+03 2.41436e+04 1.78873e+04 1.97716e+02 3.51412e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57517e+04 -2.17439e+03 -2.58784e+05 6.65533e+02 -1.44370e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54926e+04 -8.88778e+04 4.84034e+05 2.97028e+02 1.78041e+02 Constr. rmsd 3.03384e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14987999 vol min/aver 0.269! load imb.: force 10.2% pme mesh/force 1.091 Step Time 14988000 29976.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70408e+03 2.43630e+04 1.78929e+04 1.78574e+02 3.37263e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56498e+04 -2.24537e+03 -2.58438e+05 6.24630e+02 -1.43898e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54052e+04 -8.84929e+04 4.84018e+05 2.96560e+02 1.11698e+02 Constr. rmsd 3.07190e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14988999 vol min/aver 0.297! load imb.: force 13.4% pme mesh/force 1.107 Step Time 14989000 29978.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36405e+03 2.46736e+04 1.79974e+04 1.55834e+02 3.49349e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57395e+04 -2.75330e+03 -2.58149e+05 6.07594e+02 -1.43871e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52923e+04 -8.85789e+04 4.84143e+05 2.95956e+02 2.59781e+02 Constr. rmsd 3.11386e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14989999 vol min/aver 0.295! load imb.: force 10.5% pme mesh/force 1.113 Step Time 14990000 29980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62071e+03 2.42711e+04 1.79049e+04 2.42849e+02 3.43121e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58192e+04 -2.35961e+03 -2.58899e+05 6.00478e+02 -1.44368e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59119e+04 -8.84565e+04 4.84107e+05 2.99272e+02 -2.38796e+02 Constr. rmsd 2.96462e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14990999 vol min/aver 0.299! load imb.: force 11.6% pme mesh/force 1.076 Step Time 14991000 29982.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44485e+03 2.41594e+04 1.81496e+04 1.73664e+02 3.53103e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57362e+04 -2.04255e+03 -2.58786e+05 6.31671e+02 -1.44002e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51295e+04 -8.88728e+04 4.84068e+05 2.95085e+02 -3.45418e+01 Constr. rmsd 2.96872e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14991999 vol min/aver 0.305! load imb.: force 10.3% pme mesh/force 1.039 Step Time 14992000 29984.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60124e+03 2.45466e+04 1.78756e+04 1.68548e+02 3.47178e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58569e+04 -3.21982e+03 -2.57795e+05 6.15939e+02 -1.43878e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49140e+04 -8.89644e+04 4.84229e+05 2.93931e+02 -3.46144e+02 Constr. rmsd 2.89342e-06 DD step 14992999 vol min/aver 0.316 load imb.: force 8.1% pme mesh/force 1.081 Step Time 14993000 29986.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31660e+03 2.45742e+04 1.80637e+04 1.98734e+02 3.40138e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57666e+04 -2.23622e+03 -2.59295e+05 5.91772e+02 -1.44618e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56558e+04 -8.89622e+04 4.84367e+05 2.97902e+02 3.04376e+02 Constr. rmsd 3.07251e-06 DD step 14993999 vol min/aver 0.317 load imb.: force 12.2% pme mesh/force 1.050 Step Time 14994000 29988.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49164e+03 2.44887e+04 1.82349e+04 1.63066e+02 3.39765e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58347e+04 -2.58849e+03 -2.58617e+05 6.40836e+02 -1.43954e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49028e+04 -8.90508e+04 4.84359e+05 2.93871e+02 1.44689e+02 Constr. rmsd 2.90730e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14994999 vol min/aver 0.320! load imb.: force 8.7% pme mesh/force 1.079 Step Time 14995000 29990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46491e+03 2.43334e+04 1.81954e+04 1.91245e+02 3.35401e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56749e+04 -1.83162e+03 -2.59016e+05 6.22237e+02 -1.44011e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46066e+04 -8.94046e+04 4.84487e+05 2.92286e+02 6.21894e+01 Constr. rmsd 2.95536e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14995999 vol min/aver 0.296! load imb.: force 11.9% pme mesh/force 1.061 Step Time 14996000 29992.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38888e+03 2.38552e+04 1.81705e+04 1.90056e+02 3.57557e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57554e+04 -2.39986e+03 -2.58396e+05 6.32852e+02 -1.44227e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55578e+04 -8.86695e+04 4.84447e+05 2.97377e+02 7.70184e+02 Constr. rmsd 3.06321e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14996999 vol min/aver 0.284! load imb.: force 9.3% pme mesh/force 1.084 Step Time 14997000 29994.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52273e+03 2.44406e+04 1.80969e+04 1.89288e+02 3.42783e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57312e+04 -2.82271e+03 -2.57755e+05 6.65265e+02 -1.43504e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54798e+04 -8.80238e+04 4.84418e+05 2.96960e+02 3.03912e+02 Constr. rmsd 3.15430e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14997999 vol min/aver 0.283! load imb.: force 10.6% pme mesh/force 1.061 Step Time 14998000 29996.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54353e+03 2.45229e+04 1.79915e+04 1.62561e+02 3.33980e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59772e+04 -2.29311e+03 -2.59077e+05 6.69744e+02 -1.44163e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50074e+04 -8.91558e+04 4.84550e+05 2.94431e+02 -3.08516e+02 Constr. rmsd 2.92896e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14998999 vol min/aver 0.270! load imb.: force 10.4% pme mesh/force 1.072 Step Time 14999000 29998.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54909e+03 2.43472e+04 1.80702e+04 1.84911e+02 3.35780e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60068e+04 -2.66303e+03 -2.58175e+05 6.39497e+02 -1.43682e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54504e+04 -8.82321e+04 4.84588e+05 2.96802e+02 -2.66913e+02 Constr. rmsd 2.99895e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14999999 vol min/aver 0.296! load imb.: force 10.9% pme mesh/force 1.063 Step Time 15000000 30000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40695e+03 2.44656e+04 1.79462e+04 1.99091e+02 3.42964e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57648e+04 -2.63137e+03 -2.58833e+05 6.25313e+02 -1.44626e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47880e+04 -8.98385e+04 4.84515e+05 2.93257e+02 -9.73683e+01 Constr. rmsd 2.90927e-06 DD step 15000999 vol min/aver 0.306 load imb.: force 10.5% pme mesh/force 1.106 Step Time 15001000 30002.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28023e+03 2.38825e+04 1.78337e+04 1.57177e+02 3.43531e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60574e+04 -2.29893e+03 -2.59053e+05 6.54753e+02 -1.45051e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51901e+04 -8.98607e+04 4.84574e+05 2.95409e+02 4.40941e+02 Constr. rmsd 3.03269e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15001999 vol min/aver 0.313! load imb.: force 10.5% pme mesh/force 1.074 Step Time 15002000 30004.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41617e+03 2.45122e+04 1.79581e+04 2.09903e+02 3.44787e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60467e+04 -2.06225e+03 -2.59079e+05 6.04986e+02 -1.43945e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58092e+04 -8.81360e+04 4.84642e+05 2.98723e+02 4.00823e+02 Constr. rmsd 3.06775e-06 DD step 15002999 vol min/aver 0.306 load imb.: force 9.6% pme mesh/force 1.087 Step Time 15003000 30006.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61918e+03 2.43273e+04 1.80101e+04 1.98317e+02 3.52945e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58725e+04 -2.48596e+03 -2.58121e+05 6.09717e+02 -1.43440e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60092e+04 -8.74311e+04 4.84790e+05 2.99793e+02 -5.58895e+00 Constr. rmsd 3.08023e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15003999 vol min/aver 0.276! load imb.: force 9.7% pme mesh/force 1.074 Step Time 15004000 30008.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49200e+03 2.46121e+04 1.80476e+04 1.82031e+02 3.45582e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60447e+04 -2.37809e+03 -2.58739e+05 7.10148e+02 -1.43573e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56295e+04 -8.79434e+04 4.84815e+05 2.97761e+02 3.56480e+02 Constr. rmsd 2.94214e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15004999 vol min/aver 0.271! load imb.: force 15.2% pme mesh/force 1.040 Step Time 15005000 30010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34585e+03 2.47460e+04 1.78408e+04 1.99217e+02 3.41505e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60370e+04 -3.08995e+03 -2.57694e+05 6.62002e+02 -1.43538e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59507e+04 -8.75876e+04 4.84793e+05 2.99480e+02 1.96215e+00 Constr. rmsd 3.08046e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15005999 vol min/aver 0.281! load imb.: force 8.7% pme mesh/force 1.093 Step Time 15006000 30012.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58601e+03 2.44408e+04 1.80909e+04 2.05309e+02 3.47208e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58704e+04 -2.81437e+03 -2.57892e+05 6.18812e+02 -1.43422e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51023e+04 -8.83199e+04 4.84889e+05 2.94939e+02 2.42326e+02 Constr. rmsd 3.09641e-06 DD step 15006999 vol min/aver 0.286 load imb.: force 11.3% pme mesh/force 1.101 Step Time 15007000 30014.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56578e+03 2.43558e+04 1.79854e+04 1.63830e+02 3.54052e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60214e+04 -2.57924e+03 -2.58175e+05 6.43477e+02 -1.43478e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55603e+04 -8.79177e+04 4.84990e+05 2.97391e+02 3.03446e+02 Constr. rmsd 2.99625e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15007999 vol min/aver 0.261! load imb.: force 10.4% pme mesh/force 1.095 Step Time 15008000 30016.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37213e+03 2.43120e+04 1.79452e+04 1.71594e+02 3.54743e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60379e+04 -2.84480e+03 -2.58533e+05 5.94394e+02 -1.44397e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51720e+04 -8.92249e+04 4.84923e+05 2.95312e+02 1.84000e+02 Constr. rmsd 2.95013e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15008999 vol min/aver 0.291! load imb.: force 11.7% pme mesh/force 1.068 Step Time 15009000 30018.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55694e+03 2.41001e+04 1.81340e+04 2.16985e+02 3.46662e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61659e+04 -1.88053e+03 -2.60200e+05 6.14098e+02 -1.44826e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50111e+04 -8.98149e+04 4.85116e+05 2.94451e+02 2.92261e+02 Constr. rmsd 2.92217e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15009999 vol min/aver 0.276! load imb.: force 10.6% pme mesh/force 1.111 Step Time 15010000 30020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46797e+03 2.41896e+04 1.80631e+04 1.88225e+02 3.44097e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59947e+04 -2.09931e+03 -2.59148e+05 6.36769e+02 -1.44266e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46585e+04 -8.96071e+04 4.85166e+05 2.92564e+02 2.47569e+02 Constr. rmsd 2.95794e-06 DD step 15010999 vol min/aver 0.268 load imb.: force 14.4% pme mesh/force 1.098 Step Time 15011000 30022.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48580e+03 2.48305e+04 1.79913e+04 2.16779e+02 3.32762e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59071e+04 -2.31718e+03 -2.59256e+05 6.15283e+02 -1.44198e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55683e+04 -8.86301e+04 4.85192e+05 2.97433e+02 6.69316e+00 Constr. rmsd 2.95069e-06 DD step 15011999 vol min/aver 0.289 load imb.: force 8.7% pme mesh/force 1.114 Step Time 15012000 30024.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68717e+03 2.48057e+04 1.81556e+04 1.72814e+02 3.53858e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60779e+04 -2.79437e+03 -2.58379e+05 5.99060e+02 -1.43136e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63347e+04 -8.68017e+04 4.85165e+05 3.01536e+02 1.52449e+02 Constr. rmsd 3.01289e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15012999 vol min/aver 0.282! load imb.: force 9.4% pme mesh/force 1.081 Step Time 15013000 30026.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42380e+03 2.43240e+04 1.80817e+04 1.63854e+02 3.51620e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60538e+04 -2.20025e+03 -2.58664e+05 6.06274e+02 -1.43694e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57953e+04 -8.78991e+04 4.85244e+05 2.98649e+02 1.56349e+02 Constr. rmsd 3.02298e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15013999 vol min/aver 0.270! load imb.: force 12.7% pme mesh/force 1.059 Step Time 15014000 30028.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54269e+03 2.40836e+04 1.79766e+04 2.03226e+02 3.46256e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61389e+04 -2.58836e+03 -2.59011e+05 6.11480e+02 -1.44581e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56311e+04 -8.89495e+04 4.85263e+05 2.97769e+02 3.43237e+02 Constr. rmsd 2.94662e-06 DD step 15014999 vol min/aver 0.245 load imb.: force 10.7% pme mesh/force 1.094 Step Time 15015000 30030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40974e+03 2.43152e+04 1.79473e+04 1.78984e+02 3.45603e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59729e+04 -2.53265e+03 -2.59304e+05 5.93569e+02 -1.44963e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50219e+04 -8.99409e+04 4.85404e+05 2.94509e+02 2.60103e+02 Constr. rmsd 3.16590e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15015999 vol min/aver 0.250! load imb.: force 10.9% pme mesh/force 1.065 Step Time 15016000 30032.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50525e+03 2.43393e+04 1.79613e+04 1.84737e+02 3.27538e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56327e+04 -2.28409e+03 -2.58762e+05 6.13966e+02 -1.44534e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47859e+04 -8.97478e+04 4.85393e+05 2.93246e+02 -1.14874e+00 Constr. rmsd 2.92814e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15016999 vol min/aver 0.256! load imb.: force 11.9% pme mesh/force 1.124 Step Time 15017000 30034.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69015e+03 2.40101e+04 1.81788e+04 2.06952e+02 3.51457e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58435e+04 -2.81804e+03 -2.58214e+05 6.43613e+02 -1.43944e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53614e+04 -8.85828e+04 4.85322e+05 2.96326e+02 -1.29838e+02 Constr. rmsd 2.97456e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15017999 vol min/aver 0.272! load imb.: force 9.8% pme mesh/force 1.101 Step Time 15018000 30036.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49512e+03 2.42955e+04 1.81893e+04 2.06118e+02 3.46510e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58161e+04 -2.46257e+03 -2.58429e+05 6.71518e+02 -1.43753e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57633e+04 -8.79892e+04 4.85234e+05 2.98477e+02 -3.33143e+02 Constr. rmsd 3.04768e-06 DD step 15018999 vol min/aver 0.266 load imb.: force 10.2% pme mesh/force 1.050 Step Time 15019000 30038.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57073e+03 2.40061e+04 1.79949e+04 1.83747e+02 3.58497e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62144e+04 -2.50740e+03 -2.59340e+05 6.26443e+02 -1.44666e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45849e+04 -9.00812e+04 4.85361e+05 2.92170e+02 -1.77148e+02 Constr. rmsd 2.95045e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15019999 vol min/aver 0.258! load imb.: force 9.4% pme mesh/force 1.088 Step Time 15020000 30040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42929e+03 2.43350e+04 1.79793e+04 1.84748e+02 3.54327e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58851e+04 -2.38923e+03 -2.58837e+05 6.04986e+02 -1.44264e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49512e+04 -8.93131e+04 4.85413e+05 2.94131e+02 3.45159e+02 Constr. rmsd 3.02825e-06 DD step 15020999 vol min/aver 0.258 load imb.: force 9.8% pme mesh/force 1.094 Step Time 15021000 30042.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40920e+03 2.43664e+04 1.78518e+04 1.91687e+02 3.53700e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60253e+04 -2.52487e+03 -2.59209e+05 6.35618e+02 -1.44716e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45471e+04 -9.01694e+04 4.85461e+05 2.91967e+02 3.75206e+02 Constr. rmsd 2.87639e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15021999 vol min/aver 0.272! load imb.: force 8.8% pme mesh/force 1.087 Step Time 15022000 30044.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32078e+03 2.42989e+04 1.80354e+04 1.88420e+02 3.49116e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57865e+04 -2.97169e+03 -2.58405e+05 6.04697e+02 -1.44651e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54052e+04 -8.92455e+04 4.85591e+05 2.96560e+02 -8.06099e+01 Constr. rmsd 3.03297e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15022999 vol min/aver 0.276! load imb.: force 12.1% pme mesh/force 1.089 Step Time 15023000 30046.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51632e+03 2.42679e+04 1.79566e+04 1.89577e+02 3.35639e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58085e+04 -2.82874e+03 -2.58462e+05 6.22728e+02 -1.44573e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55338e+04 -8.90388e+04 4.85527e+05 2.97249e+02 6.89287e+01 Constr. rmsd 3.03934e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15023999 vol min/aver 0.293! load imb.: force 10.2% pme mesh/force 1.100 Step Time 15024000 30048.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63125e+03 2.43229e+04 1.79952e+04 1.58670e+02 3.45168e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57730e+04 -3.24296e+03 -2.57900e+05 6.19965e+02 -1.44190e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54927e+04 -8.86975e+04 4.85596e+05 2.97029e+02 -6.69922e+02 Constr. rmsd 2.94970e-06 DD step 15024999 vol min/aver 0.286 load imb.: force 15.4% pme mesh/force 1.084 Step Time 15025000 30050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43174e+03 2.41879e+04 1.79304e+04 1.58464e+02 3.49437e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60952e+04 -2.99177e+03 -2.58300e+05 6.67697e+02 -1.44326e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50637e+04 -8.92627e+04 4.85552e+05 2.94732e+02 -2.11549e+01 Constr. rmsd 3.00876e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15025999 vol min/aver 0.287! load imb.: force 8.5% pme mesh/force 1.110 Step Time 15026000 30052.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57890e+03 2.40874e+04 1.79924e+04 1.34811e+02 3.48999e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58960e+04 -2.90005e+03 -2.58652e+05 6.38424e+02 -1.44735e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42093e+04 -9.05252e+04 4.85693e+05 2.90159e+02 -1.34339e+02 Constr. rmsd 3.01104e-06 DD step 15026999 vol min/aver 0.284 load imb.: force 10.7% pme mesh/force 1.083 Step Time 15027000 30054.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57932e+03 2.43973e+04 1.81517e+04 1.62540e+02 3.47366e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56320e+04 -2.39971e+03 -2.59056e+05 6.30744e+02 -1.44429e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51626e+04 -8.92661e+04 4.85829e+05 2.95262e+02 -1.11030e+02 Constr. rmsd 3.01300e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15027999 vol min/aver 0.262! load imb.: force 11.1% pme mesh/force 1.041 Step Time 15028000 30056.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38424e+03 2.43257e+04 1.81440e+04 2.01061e+02 3.49523e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59112e+04 -2.75332e+03 -2.58665e+05 5.95313e+02 -1.44362e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46955e+04 -8.96660e+04 4.85743e+05 2.92762e+02 -2.05570e+02 Constr. rmsd 2.85277e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15028999 vol min/aver 0.282! load imb.: force 12.1% pme mesh/force 1.105 Step Time 15029000 30058.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48734e+03 2.39334e+04 1.81964e+04 1.57315e+02 3.46814e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57325e+04 -1.58406e+03 -2.59684e+05 6.43479e+02 -1.44650e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45827e+04 -9.00673e+04 4.85723e+05 2.92158e+02 6.79094e+01 Constr. rmsd 2.93439e-06 DD step 15029999 vol min/aver 0.280 load imb.: force 12.8% pme mesh/force 1.118 Step Time 15030000 30060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34821e+03 2.45760e+04 1.79946e+04 1.97411e+02 3.46789e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59405e+04 -2.19568e+03 -2.59000e+05 6.20463e+02 -1.44051e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49660e+04 -8.90850e+04 4.85845e+05 2.94209e+02 2.53508e+02 Constr. rmsd 2.95115e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15030999 vol min/aver 0.304! load imb.: force 9.6% pme mesh/force 1.094 Step Time 15031000 30062.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34137e+03 2.39600e+04 1.81400e+04 1.54781e+02 3.40517e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58362e+04 -2.00753e+03 -2.59396e+05 6.43988e+02 -1.44922e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53551e+04 -8.95672e+04 4.85828e+05 2.96292e+02 2.77773e+02 Constr. rmsd 2.97869e-06 DD step 15031999 vol min/aver 0.305 load imb.: force 8.5% pme mesh/force 1.084 Step Time 15032000 30064.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50913e+03 2.43825e+04 1.78656e+04 2.30686e+02 3.44731e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56502e+04 -2.33344e+03 -2.59219e+05 6.56026e+02 -1.44811e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52277e+04 -8.95834e+04 4.85818e+05 2.95610e+02 -2.78315e+02 Constr. rmsd 3.05031e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15032999 vol min/aver 0.309! load imb.: force 11.0% pme mesh/force 1.079 Step Time 15033000 30066.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51797e+03 2.48192e+04 1.81503e+04 2.31282e+02 3.49366e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57805e+04 -2.44281e+03 -2.58971e+05 6.43129e+02 -1.43778e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55376e+04 -8.82401e+04 4.85940e+05 2.97269e+02 1.91236e+02 Constr. rmsd 3.10174e-06 DD step 15033999 vol min/aver 0.288 load imb.: force 11.6% pme mesh/force 1.066 Step Time 15034000 30068.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41250e+03 2.44137e+04 1.80736e+04 1.84161e+02 3.44367e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58850e+04 -3.02192e+03 -2.57988e+05 6.00462e+02 -1.43997e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55221e+04 -8.84748e+04 4.85914e+05 2.97186e+02 -1.62785e+02 Constr. rmsd 3.05147e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15034999 vol min/aver 0.289! load imb.: force 12.6% pme mesh/force 1.074 Step Time 15035000 30070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51324e+03 2.43303e+04 1.80034e+04 1.88739e+02 3.31292e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57958e+04 -1.53299e+03 -2.59934e+05 6.16077e+02 -1.44706e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61040e+04 -8.86025e+04 4.85920e+05 3.00301e+02 1.01137e+02 Constr. rmsd 2.96271e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15035999 vol min/aver 0.266! load imb.: force 12.6% pme mesh/force 1.089 Step Time 15036000 30072.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42544e+03 2.44911e+04 1.79334e+04 1.70779e+02 3.37016e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59212e+04 -3.10502e+03 -2.57991e+05 6.33809e+02 -1.44150e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58628e+04 -8.82870e+04 4.85983e+05 2.99010e+02 -5.78984e+02 Constr. rmsd 3.10266e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15036999 vol min/aver 0.264! load imb.: force 21.7% pme mesh/force 1.017 Step Time 15037000 30074.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58681e+03 2.44609e+04 1.80468e+04 1.71100e+02 3.45115e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57632e+04 -2.78001e+03 -2.58282e+05 6.16013e+02 -1.43966e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50080e+04 -8.89579e+04 4.86010e+05 2.94434e+02 -4.80773e+02 Constr. rmsd 2.90238e-06 DD step 15037999 vol min/aver 0.302 load imb.: force 9.2% pme mesh/force 1.123 Step Time 15038000 30076.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41219e+03 2.44132e+04 1.79388e+04 1.77647e+02 3.52778e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57617e+04 -2.64436e+03 -2.58259e+05 5.91158e+02 -1.44080e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56185e+04 -8.84619e+04 4.86034e+05 2.97702e+02 1.35029e+02 Constr. rmsd 3.10520e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15038999 vol min/aver 0.287! load imb.: force 10.4% pme mesh/force 1.135 Step Time 15039000 30078.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59355e+03 2.45500e+04 1.80665e+04 1.76167e+02 3.45169e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58766e+04 -2.54362e+03 -2.58422e+05 6.45997e+02 -1.43605e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46892e+04 -8.89162e+04 4.86038e+05 2.92728e+02 -2.22862e+01 Constr. rmsd 3.04076e-06 DD step 15039999 vol min/aver 0.300 load imb.: force 13.6% pme mesh/force 1.118 Step Time 15040000 30080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69439e+03 2.45182e+04 1.80961e+04 1.95843e+02 3.41759e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57714e+04 -2.46958e+03 -2.58464e+05 6.67459e+02 -1.43573e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55764e+04 -8.79962e+04 4.85953e+05 2.97477e+02 -2.00541e+02 Constr. rmsd 3.10525e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15040999 vol min/aver 0.296! load imb.: force 10.0% pme mesh/force 1.093 Step Time 15041000 30082.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55637e+03 2.42764e+04 1.79658e+04 2.14559e+02 3.46165e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57062e+04 -2.58739e+03 -2.57759e+05 5.79530e+02 -1.43586e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58480e+04 -8.77383e+04 4.86049e+05 2.98931e+02 -5.72520e+00 Constr. rmsd 3.23495e-06 DD step 15041999 vol min/aver 0.274 load imb.: force 13.7% pme mesh/force 1.099 Step Time 15042000 30084.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45271e+03 2.40282e+04 1.80706e+04 1.50568e+02 3.65716e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60522e+04 -2.64393e+03 -2.57970e+05 6.66855e+02 -1.43536e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58150e+04 -8.77207e+04 4.86125e+05 2.98754e+02 3.88934e+02 Constr. rmsd 3.10374e-06 DD step 15042999 vol min/aver 0.282 load imb.: force 10.4% pme mesh/force 1.113 Step Time 15043000 30086.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52160e+03 2.42105e+04 1.80242e+04 2.02891e+02 3.38071e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57800e+04 -2.51467e+03 -2.57738e+05 6.29798e+02 -1.43503e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60385e+04 -8.74643e+04 4.86176e+05 2.99950e+02 -2.67796e+02 Constr. rmsd 3.02676e-06 DD step 15043999 vol min/aver 0.275 load imb.: force 11.1% pme mesh/force 1.115 Step Time 15044000 30088.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63632e+03 2.43653e+04 1.80109e+04 1.99095e+02 3.38298e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58918e+04 -2.85733e+03 -2.58660e+05 6.21560e+02 -1.44409e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52819e+04 -8.91273e+04 4.86296e+05 2.95900e+02 -7.14381e+02 Constr. rmsd 2.97176e-06 DD step 15044999 vol min/aver 0.271 load imb.: force 12.2% pme mesh/force 1.065 Step Time 15045000 30090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54601e+03 2.43449e+04 1.78904e+04 1.72753e+02 3.44379e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57480e+04 -2.25183e+03 -2.59551e+05 6.57824e+02 -1.44999e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51311e+04 -8.98678e+04 4.86359e+05 2.95094e+02 -3.17841e+02 Constr. rmsd 3.02323e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15045999 vol min/aver 0.308! load imb.: force 12.3% pme mesh/force 1.104 Step Time 15046000 30092.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28558e+03 2.44627e+04 1.80585e+04 1.93941e+02 3.51575e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59334e+04 -1.70882e+03 -2.60094e+05 6.52385e+02 -1.44701e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51610e+04 -8.95398e+04 4.86484e+05 2.95253e+02 5.52654e+02 Constr. rmsd 3.04025e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15046999 vol min/aver 0.311! load imb.: force 9.0% pme mesh/force 1.090 Step Time 15047000 30094.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49709e+03 2.43222e+04 1.78344e+04 1.85726e+02 3.53547e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58157e+04 -2.15430e+03 -2.58990e+05 6.25788e+02 -1.44328e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56988e+04 -8.86292e+04 4.86276e+05 2.98132e+02 -1.92617e+01 Constr. rmsd 3.06070e-06 DD step 15047999 vol min/aver 0.291 load imb.: force 11.6% pme mesh/force 1.101 Step Time 15048000 30096.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54725e+03 2.44432e+04 1.81107e+04 2.25417e+02 3.58577e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59318e+04 -1.93316e+03 -2.59446e+05 6.42852e+02 -1.43892e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55344e+04 -8.83578e+04 4.86318e+05 2.97252e+02 3.30025e+02 Constr. rmsd 3.05070e-06 DD step 15048999 vol min/aver 0.269 load imb.: force 10.9% pme mesh/force 1.096 Step Time 15049000 30098.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60479e+03 2.42782e+04 1.79429e+04 1.79570e+02 3.43562e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56769e+04 -2.32288e+03 -2.58671e+05 6.39005e+02 -1.44237e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56613e+04 -8.85755e+04 4.86455e+05 2.97931e+02 -2.29322e+02 Constr. rmsd 3.05881e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15049999 vol min/aver 0.269! load imb.: force 12.1% pme mesh/force 1.088 Step Time 15050000 30100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44027e+03 2.45632e+04 1.79573e+04 2.06937e+02 3.50720e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57997e+04 -2.50357e+03 -2.58703e+05 6.53357e+02 -1.44079e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61273e+04 -8.79514e+04 4.86633e+05 3.00426e+02 2.03674e+02 Constr. rmsd 3.02939e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15050999 vol min/aver 0.269! load imb.: force 10.5% pme mesh/force 1.083 Step Time 15051000 30102.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45939e+03 2.44255e+04 1.79743e+04 1.49691e+02 3.50285e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60746e+04 -3.08345e+03 -2.57917e+05 6.82906e+02 -1.43731e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48357e+04 -8.88954e+04 4.86720e+05 2.93512e+02 -1.53476e+02 Constr. rmsd 2.98319e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15051999 vol min/aver 0.275! load imb.: force 9.8% pme mesh/force 1.087 Step Time 15052000 30104.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47053e+03 2.42548e+04 1.80082e+04 1.81823e+02 3.42995e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60524e+04 -2.55007e+03 -2.58904e+05 6.18650e+02 -1.44438e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43402e+04 -9.00976e+04 4.86510e+05 2.90860e+02 -4.80089e+02 Constr. rmsd 2.95877e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15052999 vol min/aver 0.278! load imb.: force 9.6% pme mesh/force 1.115 Step Time 15053000 30106.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45916e+03 2.44810e+04 1.78793e+04 2.33780e+02 3.36360e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60599e+04 -2.48917e+03 -2.58915e+05 6.21422e+02 -1.44306e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48438e+04 -8.94620e+04 4.86605e+05 2.93556e+02 7.41071e+00 Constr. rmsd 2.89466e-06 DD step 15053999 vol min/aver 0.290 load imb.: force 8.6% pme mesh/force 1.074 Step Time 15054000 30108.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39354e+03 2.39632e+04 1.79162e+04 1.55556e+02 3.49298e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60883e+04 -2.04992e+03 -2.59741e+05 6.23818e+02 -1.45157e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50108e+04 -9.01463e+04 4.86762e+05 2.94449e+02 5.71283e+02 Constr. rmsd 2.96546e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15054999 vol min/aver 0.273! load imb.: force 12.4% pme mesh/force 1.085 Step Time 15055000 30110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37862e+03 2.40521e+04 1.80411e+04 2.02280e+02 3.47077e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59384e+04 -2.06919e+03 -2.59355e+05 5.87560e+02 -1.44753e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51596e+04 -8.95932e+04 4.86812e+05 2.95246e+02 5.03997e+01 Constr. rmsd 2.97235e-06 DD step 15055999 vol min/aver 0.271 load imb.: force 9.1% pme mesh/force 1.081 Step Time 15056000 30112.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47441e+03 2.39859e+04 1.79737e+04 1.68521e+02 3.51008e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59394e+04 -3.16008e+03 -2.58372e+05 6.62047e+02 -1.44818e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46919e+04 -9.01262e+04 4.86794e+05 2.92743e+02 -2.28196e+02 Constr. rmsd 3.01143e-06 DD step 15056999 vol min/aver 0.278 load imb.: force 8.4% pme mesh/force 1.132 Step Time 15057000 30114.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56825e+03 2.43083e+04 1.80342e+04 1.91738e+02 3.42406e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59563e+04 -2.45996e+03 -2.58721e+05 6.46411e+02 -1.44052e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52023e+04 -8.88492e+04 4.86836e+05 2.95475e+02 -2.15105e+02 Constr. rmsd 3.12387e-06 DD step 15057999 vol min/aver 0.262 load imb.: force 10.7% pme mesh/force 1.077 Step Time 15058000 30116.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37102e+03 2.44165e+04 1.80181e+04 1.95080e+02 3.46988e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60055e+04 -2.85313e+03 -2.58033e+05 6.46783e+02 -1.43763e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56284e+04 -8.81348e+04 4.86813e+05 2.97755e+02 4.01500e+02 Constr. rmsd 3.03930e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15058999 vol min/aver 0.291! load imb.: force 11.1% pme mesh/force 1.079 Step Time 15059000 30118.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46219e+03 2.46164e+04 1.79766e+04 1.90422e+02 3.55463e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60570e+04 -2.37983e+03 -2.58860e+05 6.59437e+02 -1.43724e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56008e+04 -8.81227e+04 4.86751e+05 2.97607e+02 2.33576e+02 Constr. rmsd 3.13909e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15059999 vol min/aver 0.321! load imb.: force 9.2% pme mesh/force 1.106 Step Time 15060000 30120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57302e+03 2.47134e+04 1.80119e+04 1.51704e+02 3.55763e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58870e+04 -2.41983e+03 -2.58203e+05 6.51348e+02 -1.43077e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55004e+04 -8.75768e+04 4.86898e+05 2.97070e+02 1.42237e+02 Constr. rmsd 3.13883e-06 DD step 15060999 vol min/aver 0.319 load imb.: force 8.5% pme mesh/force 1.146 Step Time 15061000 30122.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48751e+03 2.45007e+04 1.80753e+04 2.11999e+02 3.46744e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60466e+04 -2.60770e+03 -2.57699e+05 6.14714e+02 -1.42903e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60159e+04 -8.68869e+04 4.86874e+05 2.99829e+02 2.18358e+02 Constr. rmsd 2.98755e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15061999 vol min/aver 0.303! load imb.: force 10.5% pme mesh/force 1.071 Step Time 15062000 30124.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51102e+03 2.41778e+04 1.79478e+04 2.28225e+02 3.54262e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60999e+04 -2.23129e+03 -2.58434e+05 6.62068e+02 -1.43495e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55949e+04 -8.79005e+04 4.86848e+05 2.97576e+02 1.40926e+02 Constr. rmsd 2.98439e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15062999 vol min/aver 0.309! load imb.: force 11.4% pme mesh/force 1.095 Step Time 15063000 30126.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60774e+03 2.43444e+04 1.78819e+04 1.56622e+02 3.36570e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60246e+04 -1.52576e+03 -2.59216e+05 6.79582e+02 -1.43681e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56234e+04 -8.80573e+04 4.86754e+05 2.97728e+02 1.40707e+02 Constr. rmsd 2.95590e-06 DD step 15063999 vol min/aver 0.325 load imb.: force 8.6% pme mesh/force 1.089 Step Time 15064000 30128.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46062e+03 2.46042e+04 1.78956e+04 1.72587e+02 3.37568e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60545e+04 -2.86037e+03 -2.58101e+05 6.21949e+02 -1.43777e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56741e+04 -8.81026e+04 4.86889e+05 2.98000e+02 -4.60520e+02 Constr. rmsd 3.00244e-06 DD step 15064999 vol min/aver 0.315 load imb.: force 12.6% pme mesh/force 1.069 Step Time 15065000 30130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47227e+03 2.45988e+04 1.80318e+04 1.93003e+02 3.48348e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58250e+04 -1.94459e+03 -2.58849e+05 6.35041e+02 -1.43554e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55283e+04 -8.80261e+04 4.87003e+05 2.97219e+02 3.37109e+02 Constr. rmsd 2.92845e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15065999 vol min/aver 0.326! load imb.: force 9.8% pme mesh/force 1.146 Step Time 15066000 30132.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49030e+03 2.42834e+04 1.79527e+04 2.30125e+02 3.44823e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58149e+04 -2.84251e+03 -2.57794e+05 6.25773e+02 -1.43792e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52793e+04 -8.85122e+04 4.86935e+05 2.95887e+02 -3.60778e+02 Constr. rmsd 3.01659e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15066999 vol min/aver 0.320! load imb.: force 10.0% pme mesh/force 1.095 Step Time 15067000 30134.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51840e+03 2.45900e+04 1.79048e+04 1.65914e+02 3.50341e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56264e+04 -1.82897e+03 -2.59133e+05 6.11905e+02 -1.44041e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57019e+04 -8.83393e+04 4.86904e+05 2.98148e+02 1.63942e+02 Constr. rmsd 3.10216e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15067999 vol min/aver 0.320! load imb.: force 10.2% pme mesh/force 1.109 Step Time 15068000 30136.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61728e+03 2.45329e+04 1.81477e+04 1.90180e+02 3.53039e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56009e+04 -1.84329e+03 -2.58818e+05 6.36569e+02 -1.43405e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51514e+04 -8.82537e+04 4.86879e+05 2.95202e+02 1.80311e+02 Constr. rmsd 2.91320e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15068999 vol min/aver 0.351! load imb.: force 8.8% pme mesh/force 1.099 Step Time 15069000 30138.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53927e+03 2.39758e+04 1.80614e+04 1.63507e+02 3.44560e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58701e+04 -2.16401e+03 -2.58881e+05 6.08216e+02 -1.44381e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54564e+04 -8.89251e+04 4.87007e+05 2.96835e+02 -4.77649e+01 Constr. rmsd 3.02788e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15069999 vol min/aver 0.325! load imb.: force 10.0% pme mesh/force 1.106 Step Time 15070000 30140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50208e+03 2.43624e+04 1.78394e+04 2.08232e+02 3.52115e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59341e+04 -2.03714e+03 -2.59084e+05 6.16333e+02 -1.44138e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56300e+04 -8.85079e+04 4.86996e+05 2.97764e+02 -2.12768e+02 Constr. rmsd 3.04043e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15070999 vol min/aver 0.326! load imb.: force 9.4% pme mesh/force 1.099 Step Time 15071000 30142.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57731e+03 2.38244e+04 1.80193e+04 1.82521e+02 3.52962e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62212e+04 -2.07889e+03 -2.59967e+05 6.27042e+02 -1.45064e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52458e+04 -8.98185e+04 4.87406e+05 2.95707e+02 2.88383e+02 Constr. rmsd 3.02376e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15071999 vol min/aver 0.330! load imb.: force 10.7% pme mesh/force 1.106 Step Time 15072000 30144.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58805e+03 2.41163e+04 1.79725e+04 1.69411e+02 3.42462e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59660e+04 -2.56485e+03 -2.58640e+05 6.18423e+02 -1.44350e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55270e+04 -8.88228e+04 4.87369e+05 2.97213e+02 -4.31299e+01 Constr. rmsd 2.93515e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15072999 vol min/aver 0.310! load imb.: force 10.9% pme mesh/force 1.079 Step Time 15073000 30146.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43724e+03 2.41578e+04 1.79074e+04 1.40387e+02 3.49264e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55527e+04 -1.96680e+03 -2.59324e+05 6.29665e+02 -1.44973e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55701e+04 -8.94030e+04 4.87446e+05 2.97443e+02 2.24805e+02 Constr. rmsd 3.04657e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15073999 vol min/aver 0.300! load imb.: force 12.8% pme mesh/force 1.105 Step Time 15074000 30148.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47039e+03 2.44908e+04 1.79761e+04 2.02351e+02 3.38468e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57277e+04 -2.42897e+03 -2.58954e+05 6.05489e+02 -1.44525e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52018e+04 -8.93233e+04 4.87522e+05 2.95472e+02 -6.95411e+01 Constr. rmsd 3.05669e-06 DD step 15074999 vol min/aver 0.298 load imb.: force 9.9% pme mesh/force 1.111 Step Time 15075000 30150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42478e+03 2.40470e+04 1.79742e+04 1.94057e+02 3.45847e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58117e+04 -3.14009e+03 -2.57749e+05 6.56878e+02 -1.44322e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54738e+04 -8.88485e+04 4.87410e+05 2.96928e+02 -2.39442e+02 Constr. rmsd 3.08185e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15075999 vol min/aver 0.304! load imb.: force 11.7% pme mesh/force 1.108 Step Time 15076000 30152.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52889e+03 2.44540e+04 1.78955e+04 1.42148e+02 3.37242e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56404e+04 -2.55330e+03 -2.58595e+05 6.54311e+02 -1.44461e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55007e+04 -8.89599e+04 4.87553e+05 2.97071e+02 1.67638e+02 Constr. rmsd 3.05027e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15076999 vol min/aver 0.301! load imb.: force 10.5% pme mesh/force 1.126 Step Time 15077000 30154.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50566e+03 2.47075e+04 1.79390e+04 2.10865e+02 3.50839e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58840e+04 -2.11440e+03 -2.59518e+05 6.27424e+02 -1.44250e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50128e+04 -8.92370e+04 4.87659e+05 2.94460e+02 1.04375e+02 Constr. rmsd 2.99985e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15077999 vol min/aver 0.324! load imb.: force 13.3% pme mesh/force 1.123 Step Time 15078000 30156.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39188e+03 2.45016e+04 1.78328e+04 2.04442e+02 3.37575e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57455e+04 -2.35328e+03 -2.59119e+05 6.37952e+02 -1.44783e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47964e+04 -8.99864e+04 4.87638e+05 2.93302e+02 -3.58346e+02 Constr. rmsd 3.05266e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15078999 vol min/aver 0.329! load imb.: force 13.5% pme mesh/force 1.077 Step Time 15079000 30158.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32293e+03 2.41730e+04 1.79630e+04 1.86927e+02 3.48624e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57397e+04 -2.04223e+03 -2.59659e+05 6.13656e+02 -1.45216e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42910e+04 -9.09251e+04 4.87723e+05 2.90596e+02 2.19194e+02 Constr. rmsd 2.94545e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15079999 vol min/aver 0.335! load imb.: force 8.6% pme mesh/force 1.113 Step Time 15080000 30160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58556e+03 2.42425e+04 1.78912e+04 1.80305e+02 3.42089e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57611e+04 -2.79931e+03 -2.58600e+05 6.13908e+02 -1.44704e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59078e+04 -8.87965e+04 4.87786e+05 2.99250e+02 -4.95806e+02 Constr. rmsd 3.01683e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15080999 vol min/aver 0.328! load imb.: force 11.3% pme mesh/force 1.080 Step Time 15081000 30162.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42727e+03 2.47320e+04 1.78591e+04 1.88802e+02 3.52263e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61674e+04 -1.94380e+03 -2.59465e+05 6.26256e+02 -1.43885e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58434e+04 -8.80420e+04 4.87751e+05 2.98906e+02 -8.65715e+01 Constr. rmsd 2.97511e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15081999 vol min/aver 0.339! load imb.: force 10.3% pme mesh/force 1.110 Step Time 15082000 30164.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51155e+03 2.43069e+04 1.78891e+04 2.08909e+02 3.44605e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61501e+04 -3.15946e+03 -2.57838e+05 6.26368e+02 -1.43858e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49750e+04 -8.88831e+04 4.87699e+05 2.94258e+02 -2.67710e+01 Constr. rmsd 2.87065e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15082999 vol min/aver 0.323! load imb.: force 12.4% pme mesh/force 1.122 Step Time 15083000 30166.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49165e+03 2.44222e+04 1.80168e+04 2.01923e+02 3.58094e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62397e+04 -2.66928e+03 -2.59284e+05 6.53381e+02 -1.44346e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49470e+04 -8.93994e+04 4.87826e+05 2.94108e+02 -2.76544e+02 Constr. rmsd 2.91377e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15083999 vol min/aver 0.347! load imb.: force 8.7% pme mesh/force 1.095 Step Time 15084000 30168.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44292e+03 2.44319e+04 1.80499e+04 1.88975e+02 3.45153e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59054e+04 -2.52471e+03 -2.58958e+05 6.72397e+02 -1.44339e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54543e+04 -8.88852e+04 4.87968e+05 2.96823e+02 -3.02429e+02 Constr. rmsd 3.02858e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15084999 vol min/aver 0.336! load imb.: force 12.9% pme mesh/force 1.060 Step Time 15085000 30170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29074e+03 2.41226e+04 1.80091e+04 1.66018e+02 3.42204e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61069e+04 -2.91622e+03 -2.58463e+05 6.22006e+02 -1.44639e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53365e+04 -8.93029e+04 4.87823e+05 2.96193e+02 -3.96593e+02 Constr. rmsd 3.01075e-06 DD step 15085999 vol min/aver 0.325 load imb.: force 12.0% pme mesh/force 1.062 Step Time 15086000 30172.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59795e+03 2.41932e+04 1.78565e+04 1.53084e+02 3.37300e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59517e+04 -2.60953e+03 -2.58594e+05 5.81878e+02 -1.44496e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55800e+04 -8.89159e+04 4.88035e+05 2.97496e+02 3.31414e+01 Constr. rmsd 2.92961e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15086999 vol min/aver 0.320! load imb.: force 11.4% pme mesh/force 1.085 Step Time 15087000 30174.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49719e+03 2.41613e+04 1.79229e+04 1.64977e+02 3.42552e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59512e+04 -3.56917e+03 -2.57888e+05 6.09885e+02 -1.44724e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48693e+04 -8.98548e+04 4.87853e+05 2.93692e+02 -3.72463e+02 Constr. rmsd 3.12428e-06 DD step 15087999 vol min/aver 0.319 load imb.: force 12.8% pme mesh/force 1.089 Step Time 15088000 30176.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56268e+03 2.38874e+04 1.79784e+04 2.02972e+02 3.49504e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61087e+04 -2.59194e+03 -2.59602e+05 6.32573e+02 -1.45326e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53523e+04 -8.99737e+04 4.87908e+05 2.96277e+02 -1.26157e+02 Constr. rmsd 3.16176e-06 DD step 15088999 vol min/aver 0.308 load imb.: force 11.7% pme mesh/force 1.107 Step Time 15089000 30178.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46877e+03 2.39483e+04 1.78137e+04 1.38582e+02 3.35264e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59790e+04 -3.00833e+03 -2.58155e+05 6.38719e+02 -1.44823e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43237e+04 -9.04994e+04 4.87879e+05 2.90772e+02 -1.29887e+02 Constr. rmsd 2.94350e-06 DD step 15089999 vol min/aver 0.301 load imb.: force 11.7% pme mesh/force 1.077 Step Time 15090000 30180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37017e+03 2.41458e+04 1.79362e+04 1.82309e+02 3.51749e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62862e+04 -2.52926e+03 -2.60000e+05 6.20261e+02 -1.45471e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48575e+04 -9.06132e+04 4.88249e+05 2.93629e+02 2.78741e+02 Constr. rmsd 3.15360e-06 DD step 15090999 vol min/aver 0.299 load imb.: force 16.1% pme mesh/force 1.057 Step Time 15091000 30182.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50404e+03 2.42347e+04 1.78923e+04 1.93302e+02 3.50786e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59752e+04 -2.95382e+03 -2.58907e+05 5.94702e+02 -1.44959e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54484e+04 -8.95102e+04 4.88138e+05 2.96792e+02 -1.76892e+02 Constr. rmsd 3.00599e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15091999 vol min/aver 0.331! load imb.: force 12.0% pme mesh/force 1.084 Step Time 15092000 30184.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41906e+03 2.42205e+04 1.79060e+04 1.79895e+02 3.51050e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61013e+04 -2.20666e+03 -2.59610e+05 6.03175e+02 -1.44876e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54103e+04 -8.94660e+04 4.88288e+05 2.96588e+02 2.22663e+02 Constr. rmsd 2.97415e-06 DD step 15092999 vol min/aver 0.316 load imb.: force 8.2% pme mesh/force 1.090 Step Time 15093000 30186.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37999e+03 2.40256e+04 1.78629e+04 1.62937e+02 3.49029e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62619e+04 -1.56521e+03 -2.60559e+05 6.26982e+02 -1.45313e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44607e+04 -9.08527e+04 4.88291e+05 2.91505e+02 9.85471e+01 Constr. rmsd 2.90680e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15093999 vol min/aver 0.324! load imb.: force 9.5% pme mesh/force 1.067 Step Time 15094000 30188.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55797e+03 2.41328e+04 1.80559e+04 1.98791e+02 3.47174e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60462e+04 -2.00648e+03 -2.59961e+05 6.31452e+02 -1.44873e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52607e+04 -8.96123e+04 4.88278e+05 2.95787e+02 3.26071e+02 Constr. rmsd 2.97419e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15094999 vol min/aver 0.333! load imb.: force 14.0% pme mesh/force 1.065 Step Time 15095000 30190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44405e+03 2.45004e+04 1.78269e+04 1.65270e+02 3.43524e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62357e+04 -2.58568e+03 -2.59892e+05 5.96250e+02 -1.45274e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52283e+04 -9.00459e+04 4.88391e+05 2.95614e+02 7.15637e+01 Constr. rmsd 2.91355e-06 DD step 15095999 vol min/aver 0.319 load imb.: force 13.3% pme mesh/force 1.066 Step Time 15096000 30192.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51902e+03 2.44439e+04 1.80283e+04 2.16656e+02 3.37657e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62276e+04 -3.65061e+03 -2.58839e+05 5.56617e+02 -1.45121e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51800e+04 -8.99413e+04 4.88536e+05 2.95355e+02 -4.37738e+02 Constr. rmsd 2.88309e-06 DD step 15096999 vol min/aver 0.327 load imb.: force 12.0% pme mesh/force 1.097 Step Time 15097000 30194.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50699e+03 2.43067e+04 1.80852e+04 1.63548e+02 3.42373e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61859e+04 -3.25737e+03 -2.58529e+05 6.08649e+02 -1.44506e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49194e+04 -8.95863e+04 4.88437e+05 2.93960e+02 -4.49876e+02 Constr. rmsd 2.92296e-06 DD step 15097999 vol min/aver 0.334 load imb.: force 13.1% pme mesh/force 1.095 Step Time 15098000 30196.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50944e+03 2.45430e+04 1.79160e+04 1.71243e+02 3.41729e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63263e+04 -2.73657e+03 -2.59582e+05 5.99823e+02 -1.44835e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54311e+04 -8.94038e+04 4.88463e+05 2.96699e+02 1.36335e+02 Constr. rmsd 2.86623e-06 DD step 15098999 vol min/aver 0.326 load imb.: force 10.8% pme mesh/force 1.080 Step Time 15099000 30198.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38018e+03 2.44241e+04 1.78505e+04 1.92361e+02 3.43503e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63041e+04 -3.01123e+03 -2.59097e+05 6.19220e+02 -1.44903e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55640e+04 -8.93393e+04 4.88595e+05 2.97410e+02 -1.38171e+02 Constr. rmsd 3.06654e-06 DD step 15099999 vol min/aver 0.317 load imb.: force 9.7% pme mesh/force 1.090 Step Time 15100000 30200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39234e+03 2.46586e+04 1.79532e+04 1.95168e+02 3.40445e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64527e+04 -2.18234e+03 -2.59395e+05 6.58685e+02 -1.43862e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51957e+04 -8.86661e+04 4.88524e+05 2.95439e+02 -4.89449e+01 Constr. rmsd 2.93791e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15100999 vol min/aver 0.306! load imb.: force 12.3% pme mesh/force 1.088 Step Time 15101000 30202.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40257e+03 2.42340e+04 1.80672e+04 1.61230e+02 3.47224e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63190e+04 -2.80029e+03 -2.59052e+05 6.80337e+02 -1.44515e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50552e+04 -8.94602e+04 4.88500e+05 2.94687e+02 5.17678e+01 Constr. rmsd 3.05557e-06 DD step 15101999 vol min/aver 0.322 load imb.: force 11.9% pme mesh/force 1.089 Step Time 15102000 30204.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36484e+03 2.40773e+04 1.79802e+04 1.60806e+02 3.52253e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62927e+04 -2.63286e+03 -2.58815e+05 5.88271e+02 -1.44461e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51292e+04 -8.93320e+04 4.88497e+05 2.95083e+02 4.52810e+02 Constr. rmsd 3.02307e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15102999 vol min/aver 0.321! load imb.: force 10.0% pme mesh/force 1.087 Step Time 15103000 30206.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53019e+03 2.45288e+04 1.79433e+04 1.95062e+02 3.47482e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60303e+04 -2.35837e+03 -2.58733e+05 6.20800e+02 -1.43768e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48308e+04 -8.89369e+04 4.88642e+05 2.93486e+02 2.69109e+02 Constr. rmsd 3.02538e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15103999 vol min/aver 0.339! load imb.: force 13.4% pme mesh/force 1.112 Step Time 15104000 30208.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46780e+03 2.41943e+04 1.79527e+04 1.97664e+02 3.55716e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63285e+04 -2.97820e+03 -2.58798e+05 6.65051e+02 -1.44414e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54996e+04 -8.89139e+04 4.88556e+05 2.97066e+02 -2.82679e+02 Constr. rmsd 3.10311e-06 DD step 15104999 vol min/aver 0.328 load imb.: force 11.2% pme mesh/force 1.103 Step Time 15105000 30210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33689e+03 2.43507e+04 1.80168e+04 2.19740e+02 3.43017e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63370e+04 -2.99213e+03 -2.58788e+05 6.13934e+02 -1.44475e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48169e+04 -8.96578e+04 4.88636e+05 2.93411e+02 1.80354e+02 Constr. rmsd 2.96451e-06 DD step 15105999 vol min/aver 0.315 load imb.: force 12.9% pme mesh/force 1.058 Step Time 15106000 30212.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41650e+03 2.42466e+04 1.79695e+04 1.79088e+02 3.41031e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61704e+04 -2.60325e+03 -2.58795e+05 6.25565e+02 -1.44380e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52136e+04 -8.91665e+04 4.88616e+05 2.95535e+02 1.28789e+02 Constr. rmsd 2.98939e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15106999 vol min/aver 0.314! load imb.: force 11.1% pme mesh/force 1.087 Step Time 15107000 30214.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52827e+03 2.44708e+04 1.80473e+04 2.03247e+02 3.46972e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63592e+04 -3.06553e+03 -2.58356e+05 6.23984e+02 -1.43719e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55662e+04 -8.81530e+04 4.88570e+05 2.97422e+02 2.65049e+02 Constr. rmsd 2.99331e-06 DD step 15107999 vol min/aver 0.307 load imb.: force 14.4% pme mesh/force 1.106 Step Time 15108000 30216.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49088e+03 2.43186e+04 1.78690e+04 1.86387e+02 3.39297e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60714e+04 -1.96265e+03 -2.59409e+05 5.85522e+02 -1.44457e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52237e+04 -8.92333e+04 4.88553e+05 2.95589e+02 -3.75272e+02 Constr. rmsd 3.04682e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15108999 vol min/aver 0.307! load imb.: force 9.7% pme mesh/force 1.115 Step Time 15109000 30218.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44067e+03 2.43163e+04 1.77851e+04 2.38050e+02 3.53294e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61326e+04 -2.19088e+03 -2.58970e+05 5.84127e+02 -1.44131e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42790e+04 -8.98516e+04 4.88674e+05 2.90532e+02 2.47410e+02 Constr. rmsd 2.97268e-06 DD step 15109999 vol min/aver 0.288 load imb.: force 12.0% pme mesh/force 1.071 Step Time 15110000 30220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38868e+03 2.45798e+04 1.78367e+04 1.67197e+02 3.51876e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61244e+04 -2.48666e+03 -2.58702e+05 5.90591e+02 -1.43983e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50816e+04 -8.89009e+04 4.88716e+05 2.94828e+02 3.65150e+02 Constr. rmsd 2.96581e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15110999 vol min/aver 0.286! load imb.: force 12.1% pme mesh/force 1.088 Step Time 15111000 30222.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.73256e+03 2.41544e+04 1.78928e+04 1.79772e+02 3.43292e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63072e+04 -2.21022e+03 -2.59019e+05 6.19494e+02 -1.43910e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49094e+04 -8.90010e+04 4.88652e+05 2.93907e+02 -2.97487e+02 Constr. rmsd 2.88073e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15111999 vol min/aver 0.322! load imb.: force 15.4% pme mesh/force 1.107 Step Time 15112000 30224.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58126e+03 2.42273e+04 1.78227e+04 1.68660e+02 3.48540e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61856e+04 -2.90740e+03 -2.58097e+05 6.36045e+02 -1.43897e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50614e+04 -8.88360e+04 4.88703e+05 2.94721e+02 1.36676e+02 Constr. rmsd 2.96675e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15112999 vol min/aver 0.322! load imb.: force 9.2% pme mesh/force 1.089 Step Time 15113000 30226.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60657e+03 2.45978e+04 1.77809e+04 1.92038e+02 3.52437e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63011e+04 -2.81197e+03 -2.58518e+05 6.21073e+02 -1.43706e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50419e+04 -8.86642e+04 4.88765e+05 2.94616e+02 2.09511e+02 Constr. rmsd 3.02867e-06 DD step 15113999 vol min/aver 0.331 load imb.: force 11.5% pme mesh/force 1.084 Step Time 15114000 30228.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43575e+03 2.43862e+04 1.78726e+04 1.73398e+02 3.52275e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62315e+04 -1.98386e+03 -2.58894e+05 5.96013e+02 -1.43659e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51957e+04 -8.84635e+04 4.88841e+05 2.95439e+02 3.73231e+02 Constr. rmsd 3.04336e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15114999 vol min/aver 0.317! load imb.: force 12.5% pme mesh/force 1.100 Step Time 15115000 30230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41418e+03 2.46664e+04 1.77858e+04 2.08150e+02 3.35796e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60073e+04 -2.85325e+03 -2.58476e+05 6.17401e+02 -1.44272e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42728e+04 -8.99991e+04 4.88817e+05 2.90499e+02 -2.24168e+02 Constr. rmsd 2.95348e-06 DD step 15115999 vol min/aver 0.314 load imb.: force 10.5% pme mesh/force 1.104 Step Time 15116000 30232.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55024e+03 2.45668e+04 1.77572e+04 1.73868e+02 3.30039e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60047e+04 -2.47701e+03 -2.58914e+05 5.88561e+02 -1.44449e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50914e+04 -8.93578e+04 4.88853e+05 2.94881e+02 -4.44095e+02 Constr. rmsd 2.90144e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15116999 vol min/aver 0.336! load imb.: force 10.4% pme mesh/force 1.126 Step Time 15117000 30234.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63747e+03 2.41446e+04 1.79196e+04 2.14343e+02 3.39501e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60047e+04 -2.21084e+03 -2.58152e+05 6.84910e+02 -1.43363e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59828e+04 -8.73800e+04 4.88956e+05 2.99652e+02 -4.32491e+02 Constr. rmsd 3.33125e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15117999 vol min/aver 0.325! load imb.: force 10.7% pme mesh/force 1.081 Step Time 15118000 30236.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62409e+03 2.42369e+04 1.78195e+04 1.52071e+02 3.40629e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62262e+04 -2.61988e+03 -2.58663e+05 5.95579e+02 -1.44222e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58261e+04 -8.83960e+04 4.89058e+05 2.98814e+02 -4.91768e+02 Constr. rmsd 3.15985e-06 DD step 15118999 vol min/aver 0.336 load imb.: force 8.9% pme mesh/force 1.094 Step Time 15119000 30238.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59297e+03 2.44736e+04 1.76670e+04 1.90644e+02 3.40410e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59915e+04 -2.83040e+03 -2.58667e+05 6.67632e+02 -1.44510e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48138e+04 -8.96964e+04 4.89251e+05 2.93395e+02 -4.43959e+01 Constr. rmsd 3.10947e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15119999 vol min/aver 0.332! load imb.: force 10.2% pme mesh/force 1.057 Step Time 15120000 30240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43331e+03 2.43009e+04 1.76451e+04 1.63957e+02 3.48021e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60676e+04 -2.81600e+03 -2.59601e+05 6.58138e+02 -1.45668e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54142e+04 -9.02536e+04 4.89354e+05 2.96609e+02 1.14718e+02 Constr. rmsd 2.94685e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15120999 vol min/aver 0.342! load imb.: force 11.6% pme mesh/force 1.111 Step Time 15121000 30242.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53798e+03 2.48609e+04 1.78835e+04 1.72657e+02 3.29596e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59299e+04 -2.29899e+03 -2.59486e+05 6.40797e+02 -1.44464e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50956e+04 -8.93682e+04 4.89343e+05 2.94903e+02 -1.83749e+00 Constr. rmsd 2.99663e-06 DD step 15121999 vol min/aver 0.333 load imb.: force 8.9% pme mesh/force 1.105 Step Time 15122000 30244.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54341e+03 2.41433e+04 1.77924e+04 1.81550e+02 3.34050e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62706e+04 -2.35363e+03 -2.59565e+05 6.05580e+02 -1.45041e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49432e+04 -9.00977e+04 4.89419e+05 2.94088e+02 -3.51755e+02 Constr. rmsd 3.04136e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15122999 vol min/aver 0.333! load imb.: force 11.6% pme mesh/force 1.112 Step Time 15123000 30246.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49870e+03 2.44745e+04 1.77506e+04 2.11427e+02 3.50547e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59080e+04 -2.68336e+03 -2.59331e+05 5.93235e+02 -1.45072e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54840e+04 -8.95880e+04 4.89393e+05 2.96982e+02 -2.31077e+02 Constr. rmsd 3.00414e-06 DD step 15123999 vol min/aver 0.330 load imb.: force 11.0% pme mesh/force 1.089 Step Time 15124000 30248.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43635e+03 2.45141e+04 1.77707e+04 1.61154e+02 3.40260e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60798e+04 -2.08758e+03 -2.59632e+05 5.99305e+02 -1.44756e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54913e+04 -8.92645e+04 4.89432e+05 2.97021e+02 2.46701e+02 Constr. rmsd 3.11916e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15124999 vol min/aver 0.319! load imb.: force 10.6% pme mesh/force 1.113 Step Time 15125000 30250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56098e+03 2.44972e+04 1.78898e+04 2.02407e+02 3.43568e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61607e+04 -3.31717e+03 -2.58236e+05 5.88632e+02 -1.44218e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56474e+04 -8.85709e+04 4.89453e+05 2.97857e+02 -2.52407e+02 Constr. rmsd 3.04454e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15125999 vol min/aver 0.326! load imb.: force 11.8% pme mesh/force 1.081 Step Time 15126000 30252.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50573e+03 2.41971e+04 1.79981e+04 1.68967e+02 3.42985e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58541e+04 -2.58058e+03 -2.58861e+05 6.36580e+02 -1.44651e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49303e+04 -8.97205e+04 4.89503e+05 2.94019e+02 -1.88014e+02 Constr. rmsd 3.06639e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15126999 vol min/aver 0.346! load imb.: force 9.6% pme mesh/force 1.041 Step Time 15127000 30254.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60106e+03 2.43912e+04 1.78706e+04 1.86718e+02 3.43980e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60181e+04 -1.94452e+03 -2.59077e+05 6.35672e+02 -1.43878e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52645e+04 -8.86140e+04 4.89696e+05 2.95807e+02 3.81118e+02 Constr. rmsd 2.97956e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15127999 vol min/aver 0.335! load imb.: force 9.8% pme mesh/force 1.117 Step Time 15128000 30256.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57951e+03 2.47204e+04 1.77486e+04 2.11094e+02 3.38378e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61828e+04 -3.23746e+03 -2.58349e+05 5.92320e+02 -1.44168e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58081e+04 -8.83596e+04 4.89699e+05 2.98717e+02 -4.97972e+02 Constr. rmsd 3.02485e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15128999 vol min/aver 0.329! load imb.: force 10.9% pme mesh/force 1.037 Step Time 15129000 30258.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43773e+03 2.40506e+04 1.79229e+04 1.58504e+02 3.50992e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61252e+04 -2.72775e+03 -2.58934e+05 5.69123e+02 -1.44888e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59370e+04 -8.89510e+04 4.89640e+05 2.99407e+02 8.65827e+01 Constr. rmsd 2.96007e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15129999 vol min/aver 0.348! load imb.: force 10.3% pme mesh/force 1.109 Step Time 15130000 30260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43378e+03 2.40378e+04 1.80037e+04 1.97208e+02 3.53143e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63272e+04 -2.74102e+03 -2.58882e+05 5.99806e+02 -1.44492e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53871e+04 -8.91049e+04 4.89680e+05 2.96464e+02 2.82049e+02 Constr. rmsd 3.03098e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15130999 vol min/aver 0.319! load imb.: force 8.5% pme mesh/force 1.120 Step Time 15131000 30262.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44547e+03 2.45848e+04 1.78437e+04 1.92367e+02 3.45801e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62428e+04 -2.04378e+03 -2.60286e+05 6.27306e+02 -1.44935e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56274e+04 -8.93078e+04 4.89664e+05 2.97750e+02 2.77508e+02 Constr. rmsd 2.97378e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15131999 vol min/aver 0.327! load imb.: force 11.0% pme mesh/force 1.081 Step Time 15132000 30264.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59179e+03 2.44644e+04 1.78106e+04 2.10054e+02 3.38068e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63375e+04 -2.33310e+03 -2.59346e+05 6.25954e+02 -1.44258e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53605e+04 -8.88979e+04 4.89714e+05 2.96321e+02 -8.81290e+01 Constr. rmsd 3.04493e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15132999 vol min/aver 0.330! load imb.: force 11.8% pme mesh/force 1.113 Step Time 15133000 30266.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54943e+03 2.42679e+04 1.79037e+04 2.10168e+02 3.37891e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63321e+04 -2.70602e+03 -2.58733e+05 6.70167e+02 -1.44127e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53348e+04 -8.87918e+04 4.89685e+05 2.96184e+02 -1.71294e+02 Constr. rmsd 3.17495e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15133999 vol min/aver 0.321! load imb.: force 20.6% pme mesh/force 1.010 Step Time 15134000 30268.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51172e+03 2.45672e+04 1.79011e+04 1.70500e+02 3.46178e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63704e+04 -2.02699e+03 -2.59347e+05 6.46459e+02 -1.43745e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50679e+04 -8.86767e+04 4.89635e+05 2.94755e+02 -8.86983e+01 Constr. rmsd 2.97879e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15134999 vol min/aver 0.306! load imb.: force 13.1% pme mesh/force 1.040 Step Time 15135000 30270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35232e+03 2.44366e+04 1.78416e+04 1.70533e+02 3.48393e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63282e+04 -2.28352e+03 -2.59010e+05 6.26497e+02 -1.44053e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49998e+04 -8.90537e+04 4.89708e+05 2.94390e+02 2.15806e+02 Constr. rmsd 2.93879e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15135999 vol min/aver 0.320! load imb.: force 11.4% pme mesh/force 1.055 Step Time 15136000 30272.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60528e+03 2.44892e+04 1.78307e+04 1.89284e+02 3.42316e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63499e+04 -2.20295e+03 -2.58712e+05 6.53260e+02 -1.43374e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58196e+04 -8.75542e+04 4.89701e+05 2.98778e+02 1.57504e+02 Constr. rmsd 3.10523e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15136999 vol min/aver 0.333! load imb.: force 9.2% pme mesh/force 1.084 Step Time 15137000 30274.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45529e+03 2.46479e+04 1.79176e+04 1.58313e+02 3.31259e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62786e+04 -2.43023e+03 -2.59124e+05 6.45414e+02 -1.44138e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60739e+04 -8.80645e+04 4.89768e+05 3.00140e+02 -4.22827e+02 Constr. rmsd 3.01387e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15137999 vol min/aver 0.339! load imb.: force 10.9% pme mesh/force 1.109 Step Time 15138000 30276.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47953e+03 2.42392e+04 1.78747e+04 1.55725e+02 3.42864e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61738e+04 -2.24564e+03 -2.59007e+05 6.08211e+02 -1.44293e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58249e+04 -8.84683e+04 4.89799e+05 2.98807e+02 4.95919e+02 Constr. rmsd 3.07294e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15138999 vol min/aver 0.330! load imb.: force 12.8% pme mesh/force 1.118 Step Time 15139000 30278.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48325e+03 2.40307e+04 1.79197e+04 1.81166e+02 3.41745e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62307e+04 -2.58819e+03 -2.59319e+05 6.03232e+02 -1.45041e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59923e+04 -8.90487e+04 4.89691e+05 2.99703e+02 1.91793e+02 Constr. rmsd 3.03226e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15139999 vol min/aver 0.311! load imb.: force 12.5% pme mesh/force 1.072 Step Time 15140000 30280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63189e+03 2.43342e+04 1.78484e+04 1.56397e+02 3.38677e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60612e+04 -2.75936e+03 -2.57898e+05 6.03263e+02 -1.43635e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57626e+04 -8.78726e+04 4.89736e+05 2.98474e+02 -4.68797e+02 Constr. rmsd 2.97107e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15140999 vol min/aver 0.339! load imb.: force 10.8% pme mesh/force 1.096 Step Time 15141000 30282.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58836e+03 2.42699e+04 1.79808e+04 1.84420e+02 3.42147e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60075e+04 -2.57818e+03 -2.59007e+05 6.11678e+02 -1.44521e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51169e+04 -8.94041e+04 4.89697e+05 2.95018e+02 -7.78477e+02 Constr. rmsd 2.99023e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15141999 vol min/aver 0.331! load imb.: force 8.7% pme mesh/force 1.089 Step Time 15142000 30284.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61344e+03 2.44406e+04 1.78756e+04 1.78294e+02 3.34895e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60302e+04 -2.43716e+03 -2.58527e+05 6.46169e+02 -1.43830e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56482e+04 -8.81823e+04 4.89904e+05 2.97861e+02 -4.18786e+02 Constr. rmsd 3.15548e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15142999 vol min/aver 0.306! load imb.: force 13.6% pme mesh/force 1.115 Step Time 15143000 30286.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54261e+03 2.44533e+04 1.78198e+04 1.54556e+02 3.47001e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62146e+04 -2.84144e+03 -2.58080e+05 6.38401e+02 -1.43628e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57651e+04 -8.78631e+04 4.90078e+05 2.98487e+02 -3.54116e+01 Constr. rmsd 3.05713e-06 DD step 15143999 vol min/aver 0.317 load imb.: force 15.1% pme mesh/force 1.088 Step Time 15144000 30288.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52111e+03 2.44871e+04 1.78752e+04 1.78160e+02 3.42452e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61591e+04 -2.88181e+03 -2.57791e+05 6.04409e+02 -1.43424e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64918e+04 -8.69318e+04 4.90121e+05 3.02377e+02 -1.13924e+02 Constr. rmsd 3.07344e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15144999 vol min/aver 0.316! load imb.: force 13.6% pme mesh/force 1.117 Step Time 15145000 30290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58159e+03 2.45937e+04 1.79232e+04 2.26850e+02 3.48378e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60869e+04 -2.73169e+03 -2.58237e+05 6.38141e+02 -1.43434e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47793e+04 -8.86550e+04 4.90215e+05 2.93210e+02 3.13685e+02 Constr. rmsd 3.00080e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15145999 vol min/aver 0.326! load imb.: force 14.5% pme mesh/force 1.092 Step Time 15146000 30292.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50087e+03 2.41759e+04 1.78875e+04 1.49856e+02 3.46961e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59988e+04 -2.40062e+03 -2.58986e+05 6.11425e+02 -1.44593e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57360e+04 -8.88569e+04 4.90279e+05 2.98331e+02 9.13605e+01 Constr. rmsd 2.94823e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15146999 vol min/aver 0.333! load imb.: force 10.9% pme mesh/force 1.105 Step Time 15147000 30294.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57542e+03 2.46377e+04 1.79577e+04 2.04858e+02 3.31313e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57886e+04 -3.08034e+03 -2.58553e+05 6.27018e+02 -1.44529e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50176e+04 -8.95112e+04 4.90302e+05 2.94486e+02 -4.63841e+02 Constr. rmsd 2.93392e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15147999 vol min/aver 0.315! load imb.: force 11.3% pme mesh/force 1.143 Step Time 15148000 30296.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65065e+03 2.46938e+04 1.77709e+04 1.81976e+02 3.40237e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59457e+04 -2.27481e+03 -2.58452e+05 6.26473e+02 -1.43455e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47734e+04 -8.86815e+04 4.90352e+05 2.93179e+02 6.34340e+00 Constr. rmsd 2.87104e-06 DD step 15148999 vol min/aver 0.306 load imb.: force 9.1% pme mesh/force 1.129 Step Time 15149000 30298.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66819e+03 2.42664e+04 1.78291e+04 1.93411e+02 3.48205e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61011e+04 -2.18471e+03 -2.58820e+05 6.31001e+02 -1.43834e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51653e+04 -8.86684e+04 4.90287e+05 2.95277e+02 1.09706e+00 Constr. rmsd 3.12299e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15149999 vol min/aver 0.310! load imb.: force 10.2% pme mesh/force 1.129 Step Time 15150000 30300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38803e+03 2.42355e+04 1.78772e+04 2.07613e+02 3.46511e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59868e+04 -1.72429e+03 -2.60134e+05 6.32947e+02 -1.45065e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47321e+04 -9.03332e+04 4.90410e+05 2.92957e+02 2.35149e+02 Constr. rmsd 2.87947e-06 DD step 15150999 vol min/aver 0.261 load imb.: force 18.8% pme mesh/force 1.085 Step Time 15151000 30302.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45478e+03 2.42710e+04 1.78649e+04 1.79879e+02 3.30660e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61506e+04 -2.34651e+03 -2.59246e+05 5.72092e+02 -1.44792e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53154e+04 -8.94770e+04 4.90336e+05 2.96080e+02 -4.05995e+02 Constr. rmsd 2.97206e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15151999 vol min/aver 0.282! load imb.: force 27.9% pme mesh/force 1.009 Step Time 15152000 30304.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50622e+03 2.42083e+04 1.79996e+04 1.76390e+02 3.48569e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60227e+04 -1.77661e+03 -2.60732e+05 5.83810e+02 -1.45526e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53216e+04 -9.02046e+04 4.90526e+05 2.96113e+02 5.02780e+02 Constr. rmsd 2.97674e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15152999 vol min/aver 0.281! load imb.: force 27.7% pme mesh/force 0.979 Step Time 15153000 30306.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52143e+03 2.42727e+04 1.80429e+04 2.32013e+02 3.40544e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61330e+04 -2.86952e+03 -2.59066e+05 6.26791e+02 -1.44701e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52220e+04 -8.94792e+04 4.90573e+05 2.95580e+02 -2.02993e+02 Constr. rmsd 2.92669e-06 DD step 15153999 vol min/aver 0.299 load imb.: force 21.9% pme mesh/force 1.121 Step Time 15154000 30308.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48340e+03 2.46851e+04 1.78574e+04 2.02409e+02 3.42368e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61210e+04 -2.47661e+03 -2.58934e+05 5.88048e+02 -1.44050e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59496e+04 -8.81000e+04 4.90604e+05 2.99474e+02 -2.48684e+01 Constr. rmsd 3.00853e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15154999 vol min/aver 0.278! load imb.: force 10.2% pme mesh/force 1.085 Step Time 15155000 30310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69281e+03 2.45447e+04 1.77437e+04 1.78601e+02 3.42806e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61715e+04 -2.53886e+03 -2.58699e+05 6.15531e+02 -1.43863e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53439e+04 -8.85193e+04 4.90601e+05 2.96232e+02 -3.53262e+02 Constr. rmsd 3.06875e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15155999 vol min/aver 0.284! load imb.: force 13.1% pme mesh/force 1.102 Step Time 15156000 30312.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50463e+03 2.42441e+04 1.79331e+04 1.85880e+02 3.58025e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62285e+04 -1.83873e+03 -2.59872e+05 6.19273e+02 -1.44415e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60618e+04 -8.83535e+04 4.90744e+05 3.00075e+02 3.92187e+02 Constr. rmsd 3.15037e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15156999 vol min/aver 0.327! load imb.: force 10.3% pme mesh/force 1.070 Step Time 15157000 30314.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64151e+03 2.42661e+04 1.80980e+04 1.70795e+02 3.53597e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62092e+04 -1.93476e+03 -2.59434e+05 5.96090e+02 -1.43852e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58607e+04 -8.79908e+04 4.90581e+05 2.98999e+02 4.69618e+01 Constr. rmsd 2.97908e-06 DD step 15157999 vol min/aver 0.341 load imb.: force 10.2% pme mesh/force 1.099 Step Time 15158000 30316.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66287e+03 2.46383e+04 1.79845e+04 1.89308e+02 3.47946e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59116e+04 -2.40293e+03 -2.58488e+05 6.22588e+02 -1.43402e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56826e+04 -8.77192e+04 4.90594e+05 2.98045e+02 -2.03167e+02 Constr. rmsd 2.93641e-06 DD step 15158999 vol min/aver 0.341 load imb.: force 10.8% pme mesh/force 1.133 Step Time 15159000 30318.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44746e+03 2.41522e+04 1.80364e+04 1.70407e+02 3.58416e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59424e+04 -2.51544e+03 -2.58739e+05 6.32434e+02 -1.44290e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61717e+04 -8.81178e+04 4.90712e+05 3.00663e+02 3.38870e+02 Constr. rmsd 2.93624e-06 DD step 15159999 vol min/aver 0.325 load imb.: force 10.0% pme mesh/force 1.139 Step Time 15160000 30320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61152e+03 2.44650e+04 1.78605e+04 1.91291e+02 3.43468e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59238e+04 -1.98713e+03 -2.59229e+05 5.90546e+02 -1.44139e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.40452e+04 -9.00935e+04 4.90765e+05 2.89281e+02 -1.55514e+02 Constr. rmsd 2.80985e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15160999 vol min/aver 0.305! load imb.: force 14.3% pme mesh/force 1.077 Step Time 15161000 30322.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39705e+03 2.41644e+04 1.80106e+04 1.61199e+02 3.40872e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59793e+04 -2.11004e+03 -2.59737e+05 6.14278e+02 -1.45111e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52472e+04 -8.98641e+04 4.90866e+05 2.95715e+02 4.67583e+02 Constr. rmsd 3.01884e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15161999 vol min/aver 0.349! load imb.: force 16.7% pme mesh/force 1.081 Step Time 15162000 30324.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45857e+03 2.41839e+04 1.81186e+04 2.34732e+02 3.57116e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59750e+04 -3.20779e+03 -2.58783e+05 6.02086e+02 -1.44847e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55378e+04 -8.93088e+04 4.90866e+05 2.97270e+02 -3.60567e+00 Constr. rmsd 3.06595e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15162999 vol min/aver 0.339! load imb.: force 10.6% pme mesh/force 1.099 Step Time 15163000 30326.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30766e+03 2.44032e+04 1.81550e+04 1.85589e+02 3.51698e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59916e+04 -2.38776e+03 -2.59136e+05 6.05169e+02 -1.44358e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48424e+04 -8.95160e+04 4.90939e+05 2.93548e+02 6.58599e+02 Constr. rmsd 3.17119e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15163999 vol min/aver 0.340! load imb.: force 26.9% pme mesh/force 1.001 Step Time 15164000 30328.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53348e+03 2.39471e+04 1.79922e+04 2.01388e+02 3.51091e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59055e+04 -2.26652e+03 -2.59149e+05 5.94675e+02 -1.44730e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52218e+04 -8.95081e+04 4.90822e+05 2.95579e+02 3.14250e-01 Constr. rmsd 2.91915e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15164999 vol min/aver 0.363! load imb.: force 15.0% pme mesh/force 1.049 Step Time 15165000 30330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49269e+03 2.40803e+04 1.78346e+04 1.84588e+02 3.39809e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60339e+04 -2.36545e+03 -2.59347e+05 5.96950e+02 -1.45091e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50067e+04 -9.00846e+04 4.90873e+05 2.94428e+02 -3.26672e+02 Constr. rmsd 3.01270e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15165999 vol min/aver 0.350! load imb.: force 16.7% pme mesh/force 1.097 Step Time 15166000 30332.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53644e+03 2.41350e+04 1.78864e+04 2.14159e+02 3.51117e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61052e+04 -2.72602e+03 -2.58942e+05 5.71860e+02 -1.44708e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59844e+04 -8.87238e+04 4.90945e+05 2.99661e+02 -1.79029e+02 Constr. rmsd 3.07527e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15166999 vol min/aver 0.345! load imb.: force 22.0% pme mesh/force 0.996 Step Time 15167000 30334.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64180e+03 2.41646e+04 1.80450e+04 2.15100e+02 3.44490e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61235e+04 -2.19431e+03 -2.58594e+05 6.26373e+02 -1.43527e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59114e+04 -8.76152e+04 4.90907e+05 2.99270e+02 1.35391e+02 Constr. rmsd 2.96189e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15167999 vol min/aver 0.331! load imb.: force 11.7% pme mesh/force 1.058 Step Time 15168000 30336.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69190e+03 2.42788e+04 1.79377e+04 1.96521e+02 3.41945e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62219e+04 -2.33818e+03 -2.59826e+05 6.16475e+02 -1.44802e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53663e+04 -8.94357e+04 4.91060e+05 2.96352e+02 1.58076e+02 Constr. rmsd 2.90136e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15168999 vol min/aver 0.327! load imb.: force 14.4% pme mesh/force 1.097 Step Time 15169000 30338.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49568e+03 2.46003e+04 1.80377e+04 2.03818e+02 3.44969e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57784e+04 -1.90297e+03 -2.59502e+05 5.87862e+02 -1.44251e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58160e+04 -8.84353e+04 4.91052e+05 2.98760e+02 1.30004e+02 Constr. rmsd 3.21753e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15169999 vol min/aver 0.334! load imb.: force 9.7% pme mesh/force 1.095 Step Time 15170000 30340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59606e+03 2.41906e+04 1.79751e+04 1.77095e+02 3.50942e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60833e+04 -1.99051e+03 -2.59977e+05 5.95546e+02 -1.44840e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48832e+04 -8.99568e+04 4.91071e+05 2.93766e+02 3.67503e+02 Constr. rmsd 3.04266e-06 DD step 15170999 vol min/aver 0.350 load imb.: force 11.0% pme mesh/force 1.112 Step Time 15171000 30342.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69254e+03 2.41168e+04 1.80209e+04 1.56291e+02 3.47817e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59039e+04 -2.41725e+03 -2.59502e+05 6.39927e+02 -1.44911e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56378e+04 -8.92729e+04 4.91196e+05 2.97806e+02 -5.90256e+02 Constr. rmsd 2.95061e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15171999 vol min/aver 0.329! load imb.: force 9.6% pme mesh/force 1.127 Step Time 15172000 30344.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62825e+03 2.41539e+04 1.80491e+04 1.84415e+02 3.51496e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60342e+04 -2.77591e+03 -2.58287e+05 5.70837e+02 -1.43927e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47984e+04 -8.91290e+04 4.91068e+05 2.93313e+02 5.57710e+01 Constr. rmsd 3.04528e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15172999 vol min/aver 0.344! load imb.: force 11.3% pme mesh/force 1.097 Step Time 15173000 30346.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57418e+03 2.43110e+04 1.79867e+04 1.81558e+02 3.33996e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58601e+04 -2.40015e+03 -2.58762e+05 6.10533e+02 -1.44298e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49812e+04 -8.93166e+04 4.91290e+05 2.94291e+02 -2.43058e+02 Constr. rmsd 2.91308e-06 DD step 15173999 vol min/aver 0.319 load imb.: force 11.2% pme mesh/force 1.110 Step Time 15174000 30348.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46067e+03 2.44863e+04 1.81149e+04 1.92775e+02 3.46241e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56851e+04 -2.37627e+03 -2.58757e+05 6.00425e+02 -1.44130e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58303e+04 -8.83001e+04 4.91266e+05 2.98836e+02 3.40754e+02 Constr. rmsd 3.03166e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15174999 vol min/aver 0.325! load imb.: force 9.5% pme mesh/force 1.117 Step Time 15175000 30350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43853e+03 2.47641e+04 1.80660e+04 1.65831e+02 3.52124e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59727e+04 -2.71351e+03 -2.58317e+05 6.10299e+02 -1.43491e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52742e+04 -8.82171e+04 4.91272e+05 2.95860e+02 2.40679e+02 Constr. rmsd 2.90748e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15175999 vol min/aver 0.336! load imb.: force 12.4% pme mesh/force 1.095 Step Time 15176000 30352.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51684e+03 2.42802e+04 1.79793e+04 1.67011e+02 3.50713e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62578e+04 -2.14748e+03 -2.59534e+05 6.33105e+02 -1.44340e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57339e+04 -8.86059e+04 4.91224e+05 2.98320e+02 1.15710e+00 Constr. rmsd 2.93032e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15176999 vol min/aver 0.331! load imb.: force 11.3% pme mesh/force 1.123 Step Time 15177000 30354.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49702e+03 2.41604e+04 1.78965e+04 1.74673e+02 3.50752e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61342e+04 -2.65000e+03 -2.58797e+05 6.01732e+02 -1.44474e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58404e+04 -8.86340e+04 4.91294e+05 2.98890e+02 5.66017e+01 Constr. rmsd 2.98694e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15177999 vol min/aver 0.319! load imb.: force 9.4% pme mesh/force 1.139 Step Time 15178000 30356.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41589e+03 2.44018e+04 1.78097e+04 1.92701e+02 3.56181e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61474e+04 -1.43680e+03 -2.59822e+05 6.48282e+02 -1.44082e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56409e+04 -8.84407e+04 4.91245e+05 2.97822e+02 1.45344e+02 Constr. rmsd 3.00762e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15178999 vol min/aver 0.307! load imb.: force 9.4% pme mesh/force 1.162 Step Time 15179000 30358.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38660e+03 2.44695e+04 1.79707e+04 2.09265e+02 3.59197e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60796e+04 -2.13320e+03 -2.59297e+05 6.35784e+02 -1.44087e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54058e+04 -8.86808e+04 4.91479e+05 2.96564e+02 3.37420e+02 Constr. rmsd 3.06081e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15179999 vol min/aver 0.317! load imb.: force 10.5% pme mesh/force 1.077 Step Time 15180000 30360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43027e+03 2.44617e+04 1.78776e+04 1.79414e+02 3.41787e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59502e+04 -1.99700e+03 -2.59388e+05 6.04777e+02 -1.44463e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51455e+04 -8.93178e+04 4.91377e+05 2.95170e+02 -9.62199e+01 Constr. rmsd 3.01906e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15180999 vol min/aver 0.341! load imb.: force 9.7% pme mesh/force 1.116 Step Time 15181000 30362.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35947e+03 2.39930e+04 1.79527e+04 1.86055e+02 3.38928e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60988e+04 -2.54419e+03 -2.60059e+05 6.42814e+02 -1.45981e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50199e+04 -9.09611e+04 4.91666e+05 2.94498e+02 -2.41007e+02 Constr. rmsd 2.89111e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15181999 vol min/aver 0.336! load imb.: force 10.6% pme mesh/force 1.099 Step Time 15182000 30364.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32023e+03 2.42042e+04 1.80065e+04 1.62622e+02 3.41917e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60274e+04 -2.36799e+03 -2.59818e+05 6.40102e+02 -1.45406e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48834e+04 -9.05225e+04 4.91745e+05 2.93768e+02 2.89288e+01 Constr. rmsd 2.84363e-06 DD step 15182999 vol min/aver 0.327 load imb.: force 11.6% pme mesh/force 1.125 Step Time 15183000 30366.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29867e+03 2.43742e+04 1.81648e+04 1.59781e+02 3.53244e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60064e+04 -2.92050e+03 -2.59070e+05 5.74709e+02 -1.44879e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49451e+04 -8.99343e+04 4.91773e+05 2.94098e+02 2.04087e+02 Constr. rmsd 2.92626e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15183999 vol min/aver 0.311! load imb.: force 12.0% pme mesh/force 1.117 Step Time 15184000 30368.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57857e+03 2.42426e+04 1.80132e+04 2.15714e+02 3.58555e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62273e+04 -2.61400e+03 -2.59348e+05 5.76083e+02 -1.44523e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49675e+04 -8.95553e+04 4.91706e+05 2.94217e+02 1.55317e+02 Constr. rmsd 3.20727e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15184999 vol min/aver 0.328! load imb.: force 9.5% pme mesh/force 1.120 Step Time 15185000 30370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58676e+03 2.45919e+04 1.78238e+04 1.70864e+02 3.43687e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59894e+04 -2.90377e+03 -2.58882e+05 6.11882e+02 -1.44574e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53050e+04 -8.92689e+04 4.91720e+05 2.96024e+02 -3.60741e+02 Constr. rmsd 2.95496e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15185999 vol min/aver 0.341! load imb.: force 9.6% pme mesh/force 1.104 Step Time 15186000 30372.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63699e+03 2.42394e+04 1.79174e+04 1.55480e+02 3.51775e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59103e+04 -2.00733e+03 -2.59836e+05 6.18957e+02 -1.44847e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60141e+04 -8.88328e+04 4.91796e+05 2.99820e+02 1.22498e+02 Constr. rmsd 3.08492e-06 DD step 15186999 vol min/aver 0.340 load imb.: force 8.6% pme mesh/force 1.106 Step Time 15187000 30374.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41158e+03 2.46407e+04 1.80039e+04 1.89245e+02 3.49000e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58866e+04 -3.07772e+03 -2.57803e+05 6.28451e+02 -1.43630e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59240e+04 -8.77059e+04 4.91836e+05 2.99337e+02 3.12290e+02 Constr. rmsd 3.17675e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15187999 vol min/aver 0.323! load imb.: force 9.9% pme mesh/force 1.110 Step Time 15188000 30376.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65373e+03 2.44023e+04 1.79911e+04 1.70736e+02 3.43303e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59867e+04 -2.95008e+03 -2.57907e+05 6.24032e+02 -1.43595e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55760e+04 -8.80192e+04 4.91933e+05 2.97475e+02 8.70160e+01 Constr. rmsd 3.02276e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15188999 vol min/aver 0.317! load imb.: force 10.5% pme mesh/force 1.102 Step Time 15189000 30378.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59524e+03 2.44907e+04 1.80201e+04 2.22093e+02 3.58736e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60687e+04 -2.36741e+03 -2.59524e+05 5.75519e+02 -1.44332e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56315e+04 -8.87001e+04 4.92034e+05 2.97772e+02 6.11945e+02 Constr. rmsd 3.09540e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15189999 vol min/aver 0.331! load imb.: force 10.9% pme mesh/force 1.094 Step Time 15190000 30380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32326e+03 2.41456e+04 1.80394e+04 1.77560e+02 3.48578e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58363e+04 -2.86747e+03 -2.58757e+05 5.55807e+02 -1.45061e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49168e+04 -9.01439e+04 4.91988e+05 2.93946e+02 7.42892e+01 Constr. rmsd 2.98070e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15190999 vol min/aver 0.337! load imb.: force 10.0% pme mesh/force 1.122 Step Time 15191000 30382.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43690e+03 2.44029e+04 1.80272e+04 1.96308e+02 3.57638e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60669e+04 -2.86494e+03 -2.58653e+05 6.03540e+02 -1.44208e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51820e+04 -8.90262e+04 4.92035e+05 2.95366e+02 -1.71247e+02 Constr. rmsd 3.05654e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15191999 vol min/aver 0.319! load imb.: force 11.7% pme mesh/force 1.115 Step Time 15192000 30384.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41253e+03 2.45948e+04 1.79323e+04 1.43874e+02 3.37765e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59806e+04 -2.52289e+03 -2.59004e+05 5.96078e+02 -1.44489e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43430e+04 -9.01458e+04 4.92035e+05 2.90875e+02 -3.46060e+02 Constr. rmsd 2.87156e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15192999 vol min/aver 0.315! load imb.: force 10.2% pme mesh/force 1.097 Step Time 15193000 30386.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50747e+03 2.44563e+04 1.80058e+04 1.98807e+02 3.47969e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59835e+04 -2.79178e+03 -2.59178e+05 5.79381e+02 -1.44759e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47812e+04 -8.99775e+04 4.92101e+05 2.93221e+02 -3.85845e+02 Constr. rmsd 3.05718e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15193999 vol min/aver 0.321! load imb.: force 9.5% pme mesh/force 1.102 Step Time 15194000 30388.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34079e+03 2.40662e+04 1.80070e+04 1.85169e+02 3.53809e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59186e+04 -2.03813e+03 -2.60539e+05 6.13992e+02 -1.45908e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49725e+04 -9.09350e+04 4.92136e+05 2.94245e+02 1.51066e+02 Constr. rmsd 2.85859e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15194999 vol min/aver 0.319! load imb.: force 11.5% pme mesh/force 1.120 Step Time 15195000 30390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39840e+03 2.40624e+04 1.80666e+04 1.86261e+02 3.50002e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57332e+04 -1.80148e+03 -2.60271e+05 6.21840e+02 -1.45504e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46446e+04 -9.08592e+04 4.92264e+05 2.92490e+02 2.29964e+02 Constr. rmsd 2.92602e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15195999 vol min/aver 0.314! load imb.: force 11.3% pme mesh/force 1.088 Step Time 15196000 30392.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28499e+03 2.41360e+04 1.79015e+04 2.15176e+02 3.62145e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60538e+04 -2.19636e+03 -2.60080e+05 6.50727e+02 -1.45413e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53929e+04 -9.00196e+04 4.92441e+05 2.96495e+02 4.61456e+02 Constr. rmsd 2.87644e-06 DD step 15196999 vol min/aver 0.312 load imb.: force 20.2% pme mesh/force 0.961 Step Time 15197000 30394.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31482e+03 2.41680e+04 1.80355e+04 1.37837e+02 3.46393e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60830e+04 -3.37532e+03 -2.58315e+05 6.26132e+02 -1.44861e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51202e+04 -8.97413e+04 4.92206e+05 2.95035e+02 -1.94506e+02 Constr. rmsd 3.07055e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15197999 vol min/aver 0.340! load imb.: force 9.6% pme mesh/force 1.105 Step Time 15198000 30396.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64065e+03 2.42067e+04 1.80910e+04 1.83982e+02 3.45254e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61704e+04 -2.00696e+03 -2.58906e+05 6.38469e+02 -1.43529e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53710e+04 -8.81580e+04 4.92205e+05 2.96377e+02 2.30098e+02 Constr. rmsd 3.08253e-06 DD step 15198999 vol min/aver 0.322 load imb.: force 8.3% pme mesh/force 1.128 Step Time 15199000 30398.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59231e+03 2.43894e+04 1.80024e+04 1.59966e+02 3.55850e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60818e+04 -2.39384e+03 -2.58847e+05 6.22333e+02 -1.43834e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58451e+04 -8.79892e+04 4.92266e+05 2.98915e+02 3.53804e+02 Constr. rmsd 2.87781e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15199999 vol min/aver 0.326! load imb.: force 12.5% pme mesh/force 1.088 Step Time 15200000 30400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53589e+03 2.46220e+04 1.79426e+04 1.75138e+02 3.45708e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58784e+04 -1.82615e+03 -2.59631e+05 6.27256e+02 -1.44218e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64068e+04 -8.78116e+04 4.92261e+05 3.01922e+02 -2.29766e+02 Constr. rmsd 3.04862e-06 DD step 15200999 vol min/aver 0.318 load imb.: force 10.4% pme mesh/force 1.126 Step Time 15201000 30402.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64588e+03 2.42474e+04 1.79558e+04 1.93702e+02 3.41994e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57165e+04 -2.43849e+03 -2.58085e+05 6.23736e+02 -1.43721e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57048e+04 -8.80160e+04 4.92157e+05 2.98164e+02 -3.81352e+02 Constr. rmsd 3.06627e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15201999 vol min/aver 0.317! load imb.: force 11.9% pme mesh/force 1.091 Step Time 15202000 30404.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49324e+03 2.43930e+04 1.81120e+04 1.96914e+02 3.53213e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57636e+04 -3.06794e+03 -2.57820e+05 5.93653e+02 -1.43803e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53832e+04 -8.84199e+04 4.92257e+05 2.96443e+02 1.35147e+02 Constr. rmsd 3.02220e-06 DD step 15202999 vol min/aver 0.331 load imb.: force 7.7% pme mesh/force 1.124 Step Time 15203000 30406.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71582e+03 2.41987e+04 1.79705e+04 1.74039e+02 3.36310e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58738e+04 -3.24559e+03 -2.58119e+05 6.05475e+02 -1.44463e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58111e+04 -8.86516e+04 4.92358e+05 2.98733e+02 -4.40988e+02 Constr. rmsd 3.21148e-06 DD step 15203999 vol min/aver 0.308 load imb.: force 8.8% pme mesh/force 1.079 Step Time 15204000 30408.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32236e+03 2.42744e+04 1.79333e+04 1.62609e+02 3.47483e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58975e+04 -2.36142e+03 -2.59058e+05 6.34446e+02 -1.44720e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50058e+04 -8.97144e+04 4.92371e+05 2.94423e+02 3.41610e+02 Constr. rmsd 2.92614e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15204999 vol min/aver 0.319! load imb.: force 11.5% pme mesh/force 1.106 Step Time 15205000 30410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65238e+03 2.42809e+04 1.79391e+04 1.50573e+02 3.49077e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59040e+04 -2.63132e+03 -2.59113e+05 6.03149e+02 -1.44724e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49854e+04 -8.97381e+04 4.92471e+05 2.94314e+02 -2.05148e+02 Constr. rmsd 2.72472e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15205999 vol min/aver 0.319! load imb.: force 14.0% pme mesh/force 1.114 Step Time 15206000 30412.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48521e+03 2.40013e+04 1.79585e+04 1.35251e+02 3.48816e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58412e+04 -2.89236e+03 -2.58330e+05 6.23019e+02 -1.44690e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45549e+04 -9.01347e+04 4.92346e+05 2.92009e+02 -2.49836e+02 Constr. rmsd 2.98320e-06 DD step 15206999 vol min/aver 0.309 load imb.: force 9.1% pme mesh/force 1.099 Step Time 15207000 30414.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43589e+03 2.48012e+04 1.78674e+04 1.44877e+02 3.47656e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57334e+04 -2.12385e+03 -2.59122e+05 6.01471e+02 -1.44186e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54103e+04 -8.87753e+04 4.92462e+05 2.96588e+02 1.57513e+02 Constr. rmsd 2.93623e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15207999 vol min/aver 0.299! load imb.: force 9.9% pme mesh/force 1.132 Step Time 15208000 30416.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50794e+03 2.41984e+04 1.79358e+04 1.54885e+02 3.38247e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58410e+04 -1.63324e+03 -2.59827e+05 6.37594e+02 -1.44802e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50602e+04 -8.97419e+04 4.92529e+05 2.94714e+02 2.77711e+02 Constr. rmsd 2.92484e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15208999 vol min/aver 0.314! load imb.: force 13.5% pme mesh/force 1.080 Step Time 15209000 30418.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43790e+03 2.39729e+04 1.80436e+04 1.68106e+02 3.47195e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55980e+04 -2.56687e+03 -2.58933e+05 5.74268e+02 -1.45233e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54356e+04 -8.97976e+04 4.92580e+05 2.96723e+02 -6.94901e+01 Constr. rmsd 3.09197e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15209999 vol min/aver 0.312! load imb.: force 13.3% pme mesh/force 1.126 Step Time 15210000 30420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55218e+03 2.45029e+04 1.78737e+04 2.06185e+02 3.36951e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56403e+04 -2.72619e+03 -2.58603e+05 6.59904e+02 -1.44524e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56951e+04 -8.88294e+04 4.92668e+05 2.98112e+02 -2.66084e+02 Constr. rmsd 2.98361e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15210999 vol min/aver 0.313! load imb.: force 11.3% pme mesh/force 1.100 Step Time 15211000 30422.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49249e+03 2.38580e+04 1.80809e+04 2.06236e+02 3.43651e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57258e+04 -2.67075e+03 -2.58865e+05 6.00213e+02 -1.45136e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46420e+04 -9.04940e+04 4.92855e+05 2.92476e+02 -3.06586e+02 Constr. rmsd 2.93487e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15211999 vol min/aver 0.312! load imb.: force 11.6% pme mesh/force 1.099 Step Time 15212000 30424.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51236e+03 2.41740e+04 1.79307e+04 1.79398e+02 3.34699e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56537e+04 -2.52233e+03 -2.58951e+05 6.18297e+02 -1.45058e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60978e+04 -8.89601e+04 4.92818e+05 3.00267e+02 -2.25021e+02 Constr. rmsd 3.20158e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15212999 vol min/aver 0.312! load imb.: force 10.3% pme mesh/force 1.091 Step Time 15213000 30426.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52128e+03 2.43791e+04 1.77981e+04 1.68257e+02 3.49049e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58917e+04 -2.58097e+03 -2.58946e+05 6.21141e+02 -1.44656e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51348e+04 -8.95217e+04 4.92759e+05 2.95113e+02 -3.85166e+01 Constr. rmsd 2.89422e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15213999 vol min/aver 0.302! load imb.: force 11.6% pme mesh/force 1.086 Step Time 15214000 30428.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39766e+03 2.45234e+04 1.79637e+04 2.16208e+02 3.42948e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58674e+04 -2.58280e+03 -2.58750e+05 6.73171e+02 -1.44262e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47801e+04 -8.94818e+04 4.92853e+05 2.93214e+02 -1.82653e+02 Constr. rmsd 3.06619e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15214999 vol min/aver 0.310! load imb.: force 12.7% pme mesh/force 1.146 Step Time 15215000 30430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48723e+03 2.46813e+04 1.79840e+04 1.77272e+02 3.41288e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57781e+04 -2.07167e+03 -2.59004e+05 6.31625e+02 -1.43923e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53536e+04 -8.85693e+04 4.92913e+05 2.96284e+02 1.30094e+02 Constr. rmsd 3.02911e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15215999 vol min/aver 0.319! load imb.: force 10.5% pme mesh/force 1.094 Step Time 15216000 30432.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39052e+03 2.38504e+04 1.82123e+04 1.96114e+02 3.48565e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56076e+04 -2.12040e+03 -2.58822e+05 6.34280e+02 -1.44565e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56833e+04 -8.88820e+04 4.92877e+05 2.98049e+02 3.22904e+02 Constr. rmsd 2.92677e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15216999 vol min/aver 0.298! load imb.: force 8.9% pme mesh/force 1.090 Step Time 15217000 30434.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49464e+03 2.43177e+04 1.81599e+04 1.81228e+02 3.42252e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56757e+04 -2.48482e+03 -2.58316e+05 6.18450e+02 -1.43931e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55643e+04 -8.83669e+04 4.92918e+05 2.97412e+02 -3.43062e+02 Constr. rmsd 2.92045e-06 DD step 15217999 vol min/aver 0.291 load imb.: force 9.9% pme mesh/force 1.110 Step Time 15218000 30436.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55944e+03 2.46351e+04 1.79556e+04 1.71943e+02 3.40243e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55793e+04 -2.33928e+03 -2.59075e+05 5.97812e+02 -1.44513e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52624e+04 -8.92501e+04 4.93005e+05 2.95796e+02 5.15806e+01 Constr. rmsd 2.93610e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15218999 vol min/aver 0.294! load imb.: force 11.8% pme mesh/force 1.060 Step Time 15219000 30438.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59104e+03 2.41520e+04 1.79455e+04 2.03314e+02 3.34119e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54122e+04 -2.51610e+03 -2.58933e+05 6.10256e+02 -1.45194e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56189e+04 -8.95749e+04 4.92989e+05 2.97705e+02 7.76642e+01 Constr. rmsd 3.03471e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15219999 vol min/aver 0.289! load imb.: force 10.1% pme mesh/force 1.102 Step Time 15220000 30440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53725e+03 2.44169e+04 1.79988e+04 2.13295e+02 3.45348e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58337e+04 -2.89423e+03 -2.58528e+05 6.04484e+02 -1.44364e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52814e+04 -8.90830e+04 4.92870e+05 2.95898e+02 -3.13759e+02 Constr. rmsd 3.06323e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15220999 vol min/aver 0.272! load imb.: force 10.3% pme mesh/force 1.129 Step Time 15221000 30442.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37473e+03 2.39222e+04 1.78955e+04 2.04116e+02 3.49029e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60132e+04 -2.38946e+03 -2.59186e+05 5.95124e+02 -1.45080e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51240e+04 -8.99562e+04 4.92841e+05 2.95055e+02 -1.42282e+01 Constr. rmsd 2.98875e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15221999 vol min/aver 0.285! load imb.: force 9.4% pme mesh/force 1.132 Step Time 15222000 30444.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53592e+03 2.44623e+04 1.78694e+04 2.01643e+02 3.34259e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58902e+04 -2.53426e+03 -2.58489e+05 6.10712e+02 -1.44111e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52272e+04 -8.88838e+04 4.92871e+05 2.95607e+02 -1.12458e+02 Constr. rmsd 3.04145e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15222999 vol min/aver 0.309! load imb.: force 13.3% pme mesh/force 1.162 Step Time 15223000 30446.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31572e+03 2.40546e+04 1.81037e+04 1.99141e+02 3.39226e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57958e+04 -2.69954e+03 -2.58719e+05 6.33824e+02 -1.44924e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56683e+04 -8.92553e+04 4.93021e+05 2.97969e+02 3.41817e+00 Constr. rmsd 3.00735e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15223999 vol min/aver 0.321! load imb.: force 10.1% pme mesh/force 1.093 Step Time 15224000 30448.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37643e+03 2.43934e+04 1.79663e+04 1.71038e+02 3.40847e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57449e+04 -2.55915e+03 -2.58913e+05 6.03555e+02 -1.44808e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48253e+04 -8.99825e+04 4.93155e+05 2.93457e+02 -2.59628e+02 Constr. rmsd 2.88487e-06 DD step 15224999 vol min/aver 0.315 load imb.: force 11.8% pme mesh/force 1.064 Step Time 15225000 30450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42936e+03 2.43950e+04 1.78804e+04 1.91017e+02 3.34558e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56855e+04 -2.83076e+03 -2.57891e+05 6.43451e+02 -1.44151e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52678e+04 -8.88834e+04 4.93139e+05 2.95825e+02 -3.63289e+02 Constr. rmsd 3.01504e-06 DD step 15225999 vol min/aver 0.322 load imb.: force 12.1% pme mesh/force 1.094 Step Time 15226000 30452.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45582e+03 2.45439e+04 1.80126e+04 1.79523e+02 3.44045e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56034e+04 -2.32572e+03 -2.59181e+05 5.85026e+02 -1.44687e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49559e+04 -8.97307e+04 4.93321e+05 2.94155e+02 7.88908e+01 Constr. rmsd 2.93138e-06 DD step 15226999 vol min/aver 0.312 load imb.: force 11.5% pme mesh/force 1.117 Step Time 15227000 30454.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29166e+03 2.45136e+04 1.79534e+04 1.91950e+02 3.39789e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57585e+04 -2.47243e+03 -2.59060e+05 6.04484e+02 -1.44821e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52201e+04 -8.96006e+04 4.93286e+05 2.95570e+02 1.83550e+02 Constr. rmsd 3.06040e-06 DD step 15227999 vol min/aver 0.321 load imb.: force 10.3% pme mesh/force 1.114 Step Time 15228000 30456.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38207e+03 2.42755e+04 1.80972e+04 2.02809e+02 3.45486e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58159e+04 -2.51186e+03 -2.58564e+05 6.19658e+02 -1.44228e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55347e+04 -8.86931e+04 4.93321e+05 2.97254e+02 -2.81684e+02 Constr. rmsd 3.23469e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15228999 vol min/aver 0.317! load imb.: force 13.3% pme mesh/force 1.085 Step Time 15229000 30458.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38088e+03 2.46537e+04 1.79706e+04 1.51049e+02 3.55652e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60747e+04 -2.31301e+03 -2.58590e+05 5.77429e+02 -1.43538e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50884e+04 -8.84497e+04 4.93500e+05 2.94865e+02 1.14950e+02 Constr. rmsd 2.98535e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15229999 vol min/aver 0.316! load imb.: force 10.1% pme mesh/force 1.114 Step Time 15230000 30460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62871e+03 2.42136e+04 1.80347e+04 1.58248e+02 3.46435e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57705e+04 -2.14118e+03 -2.58476e+05 6.19190e+02 -1.43728e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58538e+04 -8.78740e+04 4.93432e+05 2.98961e+02 -1.85731e+02 Constr. rmsd 3.11647e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15230999 vol min/aver 0.313! load imb.: force 9.6% pme mesh/force 1.098 Step Time 15231000 30462.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39230e+03 2.44712e+04 1.78668e+04 1.92925e+02 3.49902e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57541e+04 -2.27374e+03 -2.58629e+05 6.13200e+02 -1.44113e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56632e+04 -8.84499e+04 4.93380e+05 2.97941e+02 1.45687e+02 Constr. rmsd 3.08100e-06 DD step 15231999 vol min/aver 0.301 load imb.: force 11.9% pme mesh/force 1.096 Step Time 15232000 30464.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48725e+03 2.44408e+04 1.78699e+04 2.04888e+02 3.45118e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58875e+04 -1.86871e+03 -2.59142e+05 6.37375e+02 -1.44032e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53109e+04 -8.87208e+04 4.93444e+05 2.96055e+02 -3.49595e+02 Constr. rmsd 3.05555e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15232999 vol min/aver 0.320! load imb.: force 16.2% pme mesh/force 1.130 Step Time 15233000 30466.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57571e+03 2.44559e+04 1.80033e+04 1.91033e+02 3.49813e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57339e+04 -3.80593e+03 -2.57206e+05 6.59310e+02 -1.43895e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55413e+04 -8.83533e+04 4.93427e+05 2.97289e+02 -5.48282e+02 Constr. rmsd 3.04205e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15233999 vol min/aver 0.339! load imb.: force 9.6% pme mesh/force 1.124 Step Time 15234000 30468.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44451e+03 2.45752e+04 1.81696e+04 2.01235e+02 3.37706e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54392e+04 -1.94671e+03 -2.58523e+05 6.17795e+02 -1.43645e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55345e+04 -8.81106e+04 4.93431e+05 2.97253e+02 -2.03885e+02 Constr. rmsd 2.90214e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15234999 vol min/aver 0.330! load imb.: force 10.3% pme mesh/force 1.106 Step Time 15235000 30470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68514e+03 2.42011e+04 1.80492e+04 2.08094e+02 3.47814e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56925e+04 -2.70434e+03 -2.57902e+05 6.79893e+02 -1.43612e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58457e+04 -8.77668e+04 4.93370e+05 2.98918e+02 -4.54482e+02 Constr. rmsd 3.02562e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15235999 vol min/aver 0.307! load imb.: force 8.5% pme mesh/force 1.119 Step Time 15236000 30472.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64932e+03 2.46235e+04 1.80533e+04 1.83024e+02 3.48676e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57290e+04 -2.74433e+03 -2.57668e+05 6.19176e+02 -1.43069e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51385e+04 -8.79302e+04 4.93451e+05 2.95133e+02 -5.84527e+01 Constr. rmsd 2.96969e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15236999 vol min/aver 0.308! load imb.: force 10.4% pme mesh/force 1.101 Step Time 15237000 30474.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49704e+03 2.45002e+04 1.80328e+04 1.85571e+02 3.53163e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55600e+04 -2.03630e+03 -2.58662e+05 6.21053e+02 -1.43770e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51339e+04 -8.86365e+04 4.93580e+05 2.95108e+02 2.21989e+02 Constr. rmsd 2.94648e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15237999 vol min/aver 0.279! load imb.: force 10.8% pme mesh/force 1.087 Step Time 15238000 30476.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72468e+03 2.44648e+04 1.80405e+04 1.93067e+02 3.54903e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58119e+04 -2.40542e+03 -2.57366e+05 6.69388e+02 -1.42318e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61259e+04 -8.61918e+04 4.93501e+05 3.00418e+02 -2.63706e+02 Constr. rmsd 3.12389e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15238999 vol min/aver 0.268! load imb.: force 10.2% pme mesh/force 1.114 Step Time 15239000 30478.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38951e+03 2.48872e+04 1.81030e+04 1.84897e+02 3.45888e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57704e+04 -2.64860e+03 -2.58288e+05 5.99502e+02 -1.43543e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57730e+04 -8.77704e+04 4.93524e+05 2.98529e+02 2.50963e+02 Constr. rmsd 3.09539e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15239999 vol min/aver 0.281! load imb.: force 11.6% pme mesh/force 1.073 Step Time 15240000 30480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51556e+03 2.42366e+04 1.80510e+04 1.92313e+02 3.44705e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56291e+04 -1.96003e+03 -2.59041e+05 6.31463e+02 -1.44298e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53004e+04 -8.89971e+04 4.93740e+05 2.96000e+02 1.52536e+02 Constr. rmsd 3.03424e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15240999 vol min/aver 0.279! load imb.: force 11.5% pme mesh/force 1.105 Step Time 15241000 30482.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55570e+03 2.45034e+04 1.79198e+04 1.70629e+02 3.41220e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57749e+04 -2.54116e+03 -2.58639e+05 6.03877e+02 -1.44240e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55859e+04 -8.86541e+04 4.93779e+05 2.97528e+02 7.44401e+01 Constr. rmsd 3.04287e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15241999 vol min/aver 0.319! load imb.: force 9.8% pme mesh/force 1.115 Step Time 15242000 30484.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58027e+03 2.46790e+04 1.80450e+04 1.69024e+02 3.44273e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55445e+04 -2.35877e+03 -2.58620e+05 6.25250e+02 -1.43893e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53273e+04 -8.85658e+04 4.93913e+05 2.96143e+02 8.17118e+01 Constr. rmsd 2.96647e-06 DD step 15242999 vol min/aver 0.292 load imb.: force 9.7% pme mesh/force 1.096 Step Time 15243000 30486.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39709e+03 2.43420e+04 1.79896e+04 2.03125e+02 3.46723e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53769e+04 -2.06311e+03 -2.58629e+05 6.03773e+02 -1.44312e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55174e+04 -8.87947e+04 4.94025e+05 2.97161e+02 8.08617e+02 Constr. rmsd 3.12271e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15243999 vol min/aver 0.315! load imb.: force 10.2% pme mesh/force 1.097 Step Time 15244000 30488.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38860e+03 2.45043e+04 1.81668e+04 1.80182e+02 3.53156e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58711e+04 -2.20133e+03 -2.59454e+05 5.99588e+02 -1.44413e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54633e+04 -8.89498e+04 4.94130e+05 2.96872e+02 2.51036e+02 Constr. rmsd 2.95505e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15244999 vol min/aver 0.303! load imb.: force 11.9% pme mesh/force 1.102 Step Time 15245000 30490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61122e+03 2.43933e+04 1.81939e+04 2.08064e+02 3.51648e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57359e+04 -2.58196e+03 -2.58710e+05 6.30607e+02 -1.44003e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56901e+04 -8.83129e+04 4.94174e+05 2.98085e+02 3.54123e+02 Constr. rmsd 3.02924e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15245999 vol min/aver 0.320! load imb.: force 12.1% pme mesh/force 1.099 Step Time 15246000 30492.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65870e+03 2.40647e+04 1.79669e+04 2.07688e+02 3.43521e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56901e+04 -2.50987e+03 -2.58664e+05 6.58919e+02 -1.44492e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49623e+04 -8.95292e+04 4.94055e+05 2.94190e+02 -2.66468e+01 Constr. rmsd 2.92643e-06 DD step 15246999 vol min/aver 0.319 load imb.: force 10.1% pme mesh/force 1.087 Step Time 15247000 30494.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35400e+03 2.40640e+04 1.80916e+04 1.64100e+02 3.49496e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57915e+04 -3.20469e+03 -2.57835e+05 6.16788e+02 -1.44463e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49796e+04 -8.94833e+04 4.94072e+05 2.94283e+02 -3.23231e+02 Constr. rmsd 2.91336e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15247999 vol min/aver 0.303! load imb.: force 13.2% pme mesh/force 1.035 Step Time 15248000 30496.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61004e+03 2.43869e+04 1.80235e+04 2.10693e+02 3.53607e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57419e+04 -2.28613e+03 -2.59475e+05 6.40530e+02 -1.44612e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56352e+04 -8.89766e+04 4.94271e+05 2.97791e+02 1.85136e+02 Constr. rmsd 3.19024e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15248999 vol min/aver 0.307! load imb.: force 11.3% pme mesh/force 1.096 Step Time 15249000 30498.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37363e+03 2.42944e+04 1.80183e+04 2.01812e+02 3.51434e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56727e+04 -2.37683e+03 -2.59255e+05 6.12635e+02 -1.44944e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45721e+04 -9.03720e+04 4.94252e+05 2.92102e+02 -1.90626e+01 Constr. rmsd 2.82785e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15249999 vol min/aver 0.325! load imb.: force 12.3% pme mesh/force 1.070 Step Time 15250000 30500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44272e+03 2.39572e+04 1.81583e+04 2.02207e+02 3.49157e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55967e+04 -2.29086e+03 -2.59318e+05 6.10723e+02 -1.45150e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48931e+04 -9.02565e+04 4.94215e+05 2.93819e+02 1.66594e+02 Constr. rmsd 2.86012e-06 DD step 15250999 vol min/aver 0.326 load imb.: force 18.8% pme mesh/force 1.057 Step Time 15251000 30502.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42553e+03 2.42074e+04 1.77924e+04 1.83664e+02 3.38468e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56749e+04 -1.98854e+03 -2.59579e+05 6.11113e+02 -1.45288e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42242e+04 -9.10637e+04 4.94337e+05 2.90239e+02 2.11304e+02 Constr. rmsd 2.92317e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15251999 vol min/aver 0.332! load imb.: force 12.3% pme mesh/force 1.094 Step Time 15252000 30504.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37032e+03 2.41829e+04 1.79312e+04 1.88012e+02 3.35841e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57213e+04 -2.95811e+03 -2.58702e+05 6.59978e+02 -1.45247e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49167e+04 -9.03308e+04 4.94478e+05 2.93945e+02 2.42480e+01 Constr. rmsd 2.98074e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15252999 vol min/aver 0.326! load imb.: force 12.3% pme mesh/force 1.090 Step Time 15253000 30506.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51971e+03 2.43075e+04 1.80446e+04 2.03712e+02 3.55310e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55856e+04 -3.41604e+03 -2.58013e+05 6.20121e+02 -1.44594e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43275e+04 -9.02669e+04 4.94489e+05 2.90792e+02 -5.28157e+00 Constr. rmsd 2.84457e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15253999 vol min/aver 0.327! load imb.: force 9.1% pme mesh/force 1.078 Step Time 15254000 30508.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46938e+03 2.39754e+04 1.80705e+04 1.66222e+02 3.50519e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58167e+04 -2.24452e+03 -2.59396e+05 6.64600e+02 -1.44972e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57596e+04 -8.92128e+04 4.94406e+05 2.98458e+02 3.93396e+02 Constr. rmsd 2.93397e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15254999 vol min/aver 0.318! load imb.: force 10.9% pme mesh/force 1.051 Step Time 15255000 30510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40616e+03 2.43548e+04 1.79060e+04 1.81973e+02 3.49019e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56519e+04 -2.62017e+03 -2.58622e+05 6.00381e+02 -1.44651e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57272e+04 -8.89241e+04 4.94480e+05 2.98284e+02 -1.01796e+02 Constr. rmsd 3.01865e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15255999 vol min/aver 0.306! load imb.: force 10.5% pme mesh/force 1.048 Step Time 15256000 30512.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70617e+03 2.42354e+04 1.80072e+04 2.01872e+02 3.46503e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56638e+04 -2.73678e+03 -2.58308e+05 5.85426e+02 -1.44179e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53657e+04 -8.88138e+04 4.94532e+05 2.96349e+02 -9.51259e+01 Constr. rmsd 2.96968e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15256999 vol min/aver 0.294! load imb.: force 10.7% pme mesh/force 1.095 Step Time 15257000 30514.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64937e+03 2.46094e+04 1.80861e+04 1.62366e+02 3.49950e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58171e+04 -2.54167e+03 -2.58606e+05 6.30737e+02 -1.43693e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56453e+04 -8.80477e+04 4.94514e+05 2.97845e+02 -1.50410e+02 Constr. rmsd 2.99694e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15257999 vol min/aver 0.299! load imb.: force 12.7% pme mesh/force 1.119 Step Time 15258000 30516.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38982e+03 2.42201e+04 1.78290e+04 2.05714e+02 3.44336e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58751e+04 -2.13983e+03 -2.58294e+05 6.20753e+02 -1.43850e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52783e+04 -8.85713e+04 4.94412e+05 2.95881e+02 1.42269e+02 Constr. rmsd 3.07743e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15258999 vol min/aver 0.304! load imb.: force 10.5% pme mesh/force 1.111 Step Time 15259000 30518.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49544e+03 2.39211e+04 1.81618e+04 2.10218e+02 3.42798e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59049e+04 -3.06813e+03 -2.58249e+05 6.28146e+02 -1.44567e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55904e+04 -8.89769e+04 4.94461e+05 2.97552e+02 -1.66954e+02 Constr. rmsd 2.98693e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15259999 vol min/aver 0.316! load imb.: force 17.5% pme mesh/force 1.051 Step Time 15260000 30520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43674e+03 2.45015e+04 1.81533e+04 1.64840e+02 3.39833e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57948e+04 -2.08453e+03 -2.59103e+05 6.17722e+02 -1.44120e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56209e+04 -8.84994e+04 4.94523e+05 2.97715e+02 -9.33577e+01 Constr. rmsd 3.03105e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15260999 vol min/aver 0.303! load imb.: force 10.3% pme mesh/force 1.075 Step Time 15261000 30522.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63864e+03 2.39523e+04 1.79383e+04 1.67680e+02 3.50254e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62584e+04 -2.83842e+03 -2.58483e+05 5.99529e+02 -1.44264e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53561e+04 -8.89078e+04 4.94497e+05 2.96298e+02 -2.16157e+02 Constr. rmsd 2.98085e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15261999 vol min/aver 0.315! load imb.: force 10.4% pme mesh/force 1.107 Step Time 15262000 30524.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47547e+03 2.41865e+04 1.78704e+04 1.82509e+02 3.46806e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60434e+04 -2.58164e+03 -2.58636e+05 6.59563e+02 -1.44331e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59068e+04 -8.84246e+04 4.94772e+05 2.99246e+02 -4.74776e+01 Constr. rmsd 2.98654e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15262999 vol min/aver 0.314! load imb.: force 12.3% pme mesh/force 1.083 Step Time 15263000 30526.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52137e+03 2.39157e+04 1.79595e+04 2.24602e+02 3.53604e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58432e+04 -2.00152e+03 -2.59579e+05 5.88330e+02 -1.44992e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58982e+04 -8.90934e+04 4.94866e+05 2.99199e+02 8.67354e+01 Constr. rmsd 3.06007e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15263999 vol min/aver 0.326! load imb.: force 18.9% pme mesh/force 1.031 Step Time 15264000 30528.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36916e+03 2.42809e+04 1.79437e+04 1.67572e+02 3.50795e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57793e+04 -3.12260e+03 -2.58506e+05 5.97961e+02 -1.44982e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51317e+04 -8.98506e+04 4.94823e+05 2.95096e+02 -2.15743e+02 Constr. rmsd 2.95443e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15264999 vol min/aver 0.332! load imb.: force 10.4% pme mesh/force 1.097 Step Time 15265000 30530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53806e+03 2.44603e+04 1.79340e+04 1.80613e+02 3.41479e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56981e+04 -2.46633e+03 -2.59453e+05 5.92675e+02 -1.45101e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52962e+04 -8.98044e+04 4.94777e+05 2.95977e+02 -5.55175e+00 Constr. rmsd 3.07498e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15265999 vol min/aver 0.338! load imb.: force 17.0% pme mesh/force 1.052 Step Time 15266000 30532.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57026e+03 2.47627e+04 1.79177e+04 1.79615e+02 3.37058e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56116e+04 -2.15293e+03 -2.58568e+05 6.25627e+02 -1.43683e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59969e+04 -8.76856e+04 4.94880e+05 2.99728e+02 1.11350e+02 Constr. rmsd 2.99541e-06 DD step 15266999 vol min/aver 0.331 load imb.: force 13.6% pme mesh/force 1.100 Step Time 15267000 30534.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57136e+03 2.42519e+04 1.78605e+04 1.88434e+02 3.48274e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58304e+04 -2.71149e+03 -2.58809e+05 5.92302e+02 -1.44743e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51855e+04 -8.95576e+04 4.94878e+05 2.95384e+02 -4.07411e+02 Constr. rmsd 2.99566e-06 DD step 15267999 vol min/aver 0.338 load imb.: force 11.4% pme mesh/force 1.032 Step Time 15268000 30536.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.75928e+03 2.46086e+04 1.79698e+04 2.26254e+02 3.37948e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56455e+04 -2.35855e+03 -2.59089e+05 6.11684e+02 -1.44247e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46207e+04 -8.96258e+04 4.94998e+05 2.92361e+02 -5.27281e+02 Constr. rmsd 2.97036e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15268999 vol min/aver 0.319! load imb.: force 20.2% pme mesh/force 1.020 Step Time 15269000 30538.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49442e+03 2.42873e+04 1.80151e+04 1.76881e+02 3.43672e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59746e+04 -2.75829e+03 -2.58385e+05 6.56006e+02 -1.44102e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54935e+04 -8.86086e+04 4.94851e+05 2.97033e+02 -5.07428e+02 Constr. rmsd 3.12472e-06 DD step 15269999 vol min/aver 0.306 load imb.: force 19.9% pme mesh/force 1.025 Step Time 15270000 30540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63738e+03 2.44527e+04 1.79714e+04 1.96897e+02 3.47082e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59028e+04 -3.12200e+03 -2.57971e+05 6.15936e+02 -1.43845e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51176e+04 -8.87279e+04 4.94938e+05 2.95021e+02 1.53067e+02 Constr. rmsd 2.94744e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15270999 vol min/aver 0.331! load imb.: force 16.9% pme mesh/force 1.081 Step Time 15271000 30542.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46903e+03 2.42442e+04 1.80125e+04 1.87320e+02 3.51435e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57888e+04 -2.44386e+03 -2.59388e+05 6.43120e+02 -1.44973e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59661e+04 -8.90067e+04 4.95157e+05 2.99563e+02 1.32528e+02 Constr. rmsd 3.03704e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15271999 vol min/aver 0.349! load imb.: force 16.3% pme mesh/force 1.036 Step Time 15272000 30544.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53883e+03 2.38282e+04 1.80674e+04 1.87273e+02 3.58033e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59270e+04 -2.66862e+03 -2.59458e+05 5.93312e+02 -1.45405e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56265e+04 -8.97782e+04 4.95278e+05 2.97745e+02 3.96740e+02 Constr. rmsd 2.86315e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15272999 vol min/aver 0.304! load imb.: force 23.0% pme mesh/force 1.015 Step Time 15273000 30546.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53328e+03 2.39944e+04 1.79236e+04 1.77662e+02 3.47071e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60483e+04 -2.53679e+03 -2.59492e+05 6.22279e+02 -1.45259e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59213e+04 -8.93378e+04 4.95269e+05 2.99323e+02 1.70270e+02 Constr. rmsd 2.97238e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15273999 vol min/aver 0.350! load imb.: force 21.9% pme mesh/force 1.008 Step Time 15274000 30548.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46994e+03 2.43355e+04 1.79518e+04 1.46740e+02 3.49020e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56694e+04 -2.50846e+03 -2.58538e+05 6.15660e+02 -1.44367e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56713e+04 -8.86961e+04 4.95284e+05 2.97985e+02 4.60809e+02 Constr. rmsd 3.04061e-06 DD step 15274999 vol min/aver 0.335 load imb.: force 20.2% pme mesh/force 1.010 Step Time 15275000 30550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45160e+03 2.43422e+04 1.80797e+04 2.06841e+02 3.52795e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59145e+04 -2.53447e+03 -2.59834e+05 6.23448e+02 -1.45222e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56408e+04 -8.95813e+04 4.95418e+05 2.97822e+02 1.64154e+02 Constr. rmsd 3.15296e-06 DD step 15275999 vol min/aver 0.341 load imb.: force 21.8% pme mesh/force 1.140 Step Time 15276000 30552.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65114e+03 2.40876e+04 1.80010e+04 1.70042e+02 3.40571e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59547e+04 -1.96741e+03 -2.59855e+05 6.34964e+02 -1.44917e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55697e+04 -8.93474e+04 4.95337e+05 2.97441e+02 -9.55613e+01 Constr. rmsd 3.08119e-06 DD step 15276999 vol min/aver 0.314 load imb.: force 13.4% pme mesh/force 1.217 Step Time 15277000 30554.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56809e+03 2.47355e+04 1.81158e+04 2.12192e+02 3.37710e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56584e+04 -2.92202e+03 -2.58152e+05 6.27220e+02 -1.43780e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49117e+04 -8.88680e+04 4.95304e+05 2.93919e+02 -4.93513e+02 Constr. rmsd 2.96379e-06 DD load balancing is limited by minimum cell size in dimension X DD step 15277999 vol min/aver 0.317! load imb.: force 33.1% pme mesh/force 0.968 Step Time 15278000 30556.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47627e+03 2.44313e+04 1.79763e+04 1.67755e+02 3.55648e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58600e+04 -2.49847e+03 -2.59231e+05 6.31641e+02 -1.44630e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56198e+04 -8.90100e+04 4.95333e+05 2.97709e+02 1.78747e+02 Constr. rmsd 2.99539e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15278999 vol min/aver 0.346! load imb.: force 19.9% pme mesh/force 0.998 Step Time 15279000 30558.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38423e+03 2.43261e+04 1.81965e+04 2.06970e+02 3.51582e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55901e+04 -2.19955e+03 -2.59211e+05 6.26263e+02 -1.44565e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50513e+04 -8.95136e+04 4.95374e+05 2.94666e+02 2.07044e+02 Constr. rmsd 2.84644e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15279999 vol min/aver 0.332! load imb.: force 18.0% pme mesh/force 1.044 Step Time 15280000 30560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.73035e+03 2.39025e+04 1.79163e+04 1.83261e+02 3.41677e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56140e+04 -2.26569e+03 -2.58969e+05 6.09953e+02 -1.44862e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49400e+04 -8.99218e+04 4.95340e+05 2.94070e+02 -4.58729e+02 Constr. rmsd 2.92911e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15280999 vol min/aver 0.337! load imb.: force 19.0% pme mesh/force 1.021 Step Time 15281000 30562.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55556e+03 2.40288e+04 1.80597e+04 1.86280e+02 3.41424e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53661e+04 -1.82776e+03 -2.59206e+05 6.23685e+02 -1.44800e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47440e+04 -9.00556e+04 4.95488e+05 2.93022e+02 1.80132e+02 Constr. rmsd 2.93648e-06 DD step 15281999 vol min/aver 0.343 load imb.: force 19.4% pme mesh/force 1.042 Step Time 15282000 30564.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44606e+03 2.38637e+04 1.79714e+04 1.90195e+02 3.45455e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57592e+04 -2.53712e+03 -2.59004e+05 5.99042e+02 -1.45257e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50590e+04 -9.01984e+04 4.95491e+05 2.94708e+02 -2.01011e+02 Constr. rmsd 3.05945e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15282999 vol min/aver 0.335! load imb.: force 20.4% pme mesh/force 1.093 Step Time 15283000 30566.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45957e+03 2.41515e+04 1.80164e+04 1.91826e+02 3.37761e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57422e+04 -2.32542e+03 -2.59364e+05 6.25126e+02 -1.45125e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62140e+04 -8.89111e+04 4.95399e+05 3.00890e+02 -2.11642e+02 Constr. rmsd 3.15904e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15283999 vol min/aver 0.353! load imb.: force 12.5% pme mesh/force 1.076 Step Time 15284000 30568.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27319e+03 2.42892e+04 1.81458e+04 1.82321e+02 3.43943e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57619e+04 -3.00959e+03 -2.59487e+05 6.19372e+02 -1.45786e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43208e+04 -9.14650e+04 4.95654e+05 2.90756e+02 1.03730e+00 Constr. rmsd 2.97056e-06 DD step 15284999 vol min/aver 0.345 load imb.: force 14.5% pme mesh/force 1.041 Step Time 15285000 30570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48676e+03 2.40784e+04 1.79642e+04 1.95052e+02 3.48710e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57250e+04 -2.87941e+03 -2.58888e+05 5.97973e+02 -1.45233e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47681e+04 -9.04650e+04 4.95682e+05 2.93150e+02 -5.62981e+01 Constr. rmsd 2.96883e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15285999 vol min/aver 0.333! load imb.: force 24.4% pme mesh/force 0.999 Step Time 15286000 30572.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48417e+03 2.39966e+04 1.80442e+04 2.06858e+02 3.49368e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56539e+04 -2.62490e+03 -2.58864e+05 6.30212e+02 -1.44979e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53978e+04 -8.95812e+04 4.95674e+05 2.96521e+02 1.13814e+02 Constr. rmsd 2.99628e-06 DD step 15286999 vol min/aver 0.348 load imb.: force 20.9% pme mesh/force 1.014 Step Time 15287000 30574.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37298e+03 2.43869e+04 1.78587e+04 1.82034e+02 3.36700e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57065e+04 -2.03585e+03 -2.58985e+05 5.92061e+02 -1.44555e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53280e+04 -8.92269e+04 4.95679e+05 2.96147e+02 -7.60575e+01 Constr. rmsd 2.99472e-06 DD step 15287999 vol min/aver 0.322 load imb.: force 14.5% pme mesh/force 1.049 Step Time 15288000 30576.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42948e+03 2.40083e+04 1.79677e+04 2.00315e+02 3.42108e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57242e+04 -2.01223e+03 -2.59223e+05 6.22171e+02 -1.44862e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50941e+04 -8.97675e+04 4.95803e+05 2.94895e+02 1.28753e+02 Constr. rmsd 2.97209e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15288999 vol min/aver 0.341! load imb.: force 11.3% pme mesh/force 1.066 Step Time 15289000 30578.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50596e+03 2.41823e+04 1.80543e+04 1.55821e+02 3.41061e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54927e+04 -2.59367e+03 -2.58694e+05 6.62719e+02 -1.44823e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55485e+04 -8.92743e+04 4.95840e+05 2.97328e+02 -3.10302e+02 Constr. rmsd 2.98155e-06 DD step 15289999 vol min/aver 0.312 load imb.: force 17.6% pme mesh/force 1.079 Step Time 15290000 30580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43661e+03 2.41597e+04 1.79907e+04 1.58839e+02 3.48596e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59265e+04 -2.50783e+03 -2.59154e+05 6.38229e+02 -1.44865e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60321e+04 -8.88331e+04 4.95906e+05 2.99916e+02 3.56098e+02 Constr. rmsd 2.98978e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15290999 vol min/aver 0.305! load imb.: force 22.5% pme mesh/force 1.023 Step Time 15291000 30582.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55604e+03 2.40141e+04 1.77208e+04 1.67369e+02 3.50876e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59475e+04 -2.92190e+03 -2.58148e+05 6.11897e+02 -1.44544e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53920e+04 -8.91515e+04 4.95870e+05 2.96490e+02 3.60908e+02 Constr. rmsd 2.93871e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15291999 vol min/aver 0.334! load imb.: force 15.1% pme mesh/force 1.093 Step Time 15292000 30584.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66213e+03 2.38859e+04 1.78782e+04 1.65553e+02 3.44106e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57760e+04 -2.74420e+03 -2.58118e+05 6.51012e+02 -1.44402e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52723e+04 -8.91298e+04 4.95786e+05 2.95849e+02 -6.28334e+02 Constr. rmsd 3.04144e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15292999 vol min/aver 0.326! load imb.: force 19.2% pme mesh/force 1.058 Step Time 15293000 30586.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51388e+03 2.44454e+04 1.79349e+04 2.22915e+02 3.50085e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58125e+04 -2.61451e+03 -2.58634e+05 6.71526e+02 -1.44146e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50524e+04 -8.90939e+04 4.96003e+05 2.94672e+02 -2.65832e+02 Constr. rmsd 2.90650e-06 DD step 15293999 vol min/aver 0.330 load imb.: force 19.9% pme mesh/force 1.013 Step Time 15294000 30588.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63925e+03 2.43780e+04 1.78284e+04 1.93251e+02 3.49609e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58571e+04 -2.16464e+03 -2.59538e+05 6.45196e+02 -1.44665e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48613e+04 -8.98041e+04 4.96068e+05 2.93649e+02 -1.05823e+02 Constr. rmsd 2.89768e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15294999 vol min/aver 0.342! load imb.: force 18.5% pme mesh/force 1.013 Step Time 15295000 30590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37525e+03 2.44119e+04 1.80133e+04 1.73955e+02 3.38325e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56800e+04 -2.49817e+03 -2.58969e+05 6.38587e+02 -1.44791e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56231e+04 -8.91679e+04 4.96059e+05 2.97727e+02 -1.02029e+02 Constr. rmsd 3.14253e-06 DD step 15295999 vol min/aver 0.339 load imb.: force 11.7% pme mesh/force 1.065 Step Time 15296000 30592.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39175e+03 2.41449e+04 1.80056e+04 1.75371e+02 3.45558e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58965e+04 -2.29884e+03 -2.59543e+05 6.19574e+02 -1.45152e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53853e+04 -8.97669e+04 4.96113e+05 2.96454e+02 -2.23469e+02 Constr. rmsd 3.07487e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15296999 vol min/aver 0.332! load imb.: force 19.6% pme mesh/force 1.063 Step Time 15297000 30594.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32363e+03 2.38503e+04 1.78831e+04 1.78996e+02 3.52864e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58962e+04 -2.01585e+03 -2.59644e+05 6.52333e+02 -1.45347e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45763e+04 -9.07705e+04 4.96186e+05 2.92124e+02 -1.61593e+01 Constr. rmsd 3.05115e-06 DD step 15297999 vol min/aver 0.338 load imb.: force 16.2% pme mesh/force 1.072 Step Time 15298000 30596.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44795e+03 2.42927e+04 1.79821e+04 1.83350e+02 3.42901e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58672e+04 -2.19412e+03 -2.59654e+05 6.46759e+02 -1.44999e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51886e+04 -8.98104e+04 4.96271e+05 2.95401e+02 3.40455e+00 Constr. rmsd 3.05199e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15298999 vol min/aver 0.309! load imb.: force 17.6% pme mesh/force 1.015 Step Time 15299000 30598.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44036e+03 2.44929e+04 1.79427e+04 1.89570e+02 3.54641e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59905e+04 -2.41782e+03 -2.58984e+05 6.36436e+02 -1.44163e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60114e+04 -8.81516e+04 4.96292e+05 2.99805e+02 1.59426e+02 Constr. rmsd 3.20114e-06 DD step 15299999 vol min/aver 0.298 load imb.: force 23.6% pme mesh/force 0.996 Step Time 15300000 30600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65063e+03 2.40749e+04 1.80662e+04 1.93644e+02 3.45938e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56805e+04 -2.75607e+03 -2.58715e+05 6.13912e+02 -1.44732e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60121e+04 -8.87200e+04 4.96329e+05 2.99809e+02 -1.05259e+02 Constr. rmsd 3.08809e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15300999 vol min/aver 0.357! load imb.: force 12.9% pme mesh/force 1.095 Step Time 15301000 30602.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53677e+03 2.43809e+04 1.79993e+04 2.10396e+02 3.40268e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57079e+04 -2.71142e+03 -2.58704e+05 6.40496e+02 -1.44537e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57103e+04 -8.88265e+04 4.96405e+05 2.98194e+02 -6.49134e+01 Constr. rmsd 3.12291e-06 DD step 15301999 vol min/aver 0.341 load imb.: force 20.9% pme mesh/force 0.994 Step Time 15302000 30604.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45782e+03 2.43504e+04 1.79495e+04 1.90014e+02 3.49472e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55615e+04 -2.95808e+03 -2.57728e+05 6.64711e+02 -1.44017e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54482e+04 -8.85691e+04 4.96335e+05 2.96791e+02 2.25725e+02 Constr. rmsd 3.05348e-06 DD step 15302999 vol min/aver 0.315 load imb.: force 9.1% pme mesh/force 1.097 Step Time 15303000 30606.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36557e+03 2.43269e+04 1.77894e+04 1.91149e+02 3.55560e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58973e+04 -1.87463e+03 -2.59291e+05 6.61251e+02 -1.44378e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57432e+04 -8.86353e+04 4.96458e+05 2.98370e+02 6.95362e+02 Constr. rmsd 3.02303e-06 DD step 15303999 vol min/aver 0.356 load imb.: force 16.8% pme mesh/force 1.033 Step Time 15304000 30608.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54008e+03 2.43913e+04 1.80649e+04 1.60741e+02 3.45868e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57922e+04 -2.77349e+03 -2.58532e+05 6.34998e+02 -1.44263e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53517e+04 -8.89113e+04 4.96375e+05 2.96274e+02 8.43113e+00 Constr. rmsd 3.02167e-06 DD step 15304999 vol min/aver 0.340 load imb.: force 16.9% pme mesh/force 1.031 Step Time 15305000 30610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43444e+03 2.41563e+04 1.78845e+04 2.14701e+02 3.41622e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59660e+04 -2.13973e+03 -2.59492e+05 6.35012e+02 -1.44925e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57967e+04 -8.91281e+04 4.96411e+05 2.98656e+02 5.88273e+01 Constr. rmsd 3.05254e-06 DD step 15305999 vol min/aver 0.324 load imb.: force 23.3% pme mesh/force 1.006 Step Time 15306000 30612.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50778e+03 2.41958e+04 1.80287e+04 2.31225e+02 3.46076e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59040e+04 -1.94137e+03 -2.59736e+05 5.95276e+02 -1.44754e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48148e+04 -8.99389e+04 4.96661e+05 2.93400e+02 2.15343e+02 Constr. rmsd 2.93237e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15306999 vol min/aver 0.323! load imb.: force 23.1% pme mesh/force 1.009 Step Time 15307000 30614.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66652e+03 2.44895e+04 1.79641e+04 1.91662e+02 3.48667e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57053e+04 -2.26176e+03 -2.59191e+05 6.48148e+02 -1.44300e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59320e+04 -8.83685e+04 4.96733e+05 2.99380e+02 4.78627e+02 Constr. rmsd 3.00962e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15307999 vol min/aver 0.345! load imb.: force 14.4% pme mesh/force 1.099 Step Time 15308000 30616.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48328e+03 2.42921e+04 1.80563e+04 1.77067e+02 3.40698e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57835e+04 -2.69288e+03 -2.58829e+05 6.21307e+02 -1.44701e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52553e+04 -8.94458e+04 4.96513e+05 2.95758e+02 -2.96513e+02 Constr. rmsd 2.96809e-06 DD step 15308999 vol min/aver 0.335 load imb.: force 16.2% pme mesh/force 1.056 Step Time 15309000 30618.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53683e+03 2.42979e+04 1.79735e+04 1.99516e+02 3.42787e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59571e+04 -2.37619e+03 -2.59825e+05 6.28527e+02 -1.45180e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47868e+04 -9.03928e+04 4.96634e+05 2.93250e+02 -5.59872e+02 Constr. rmsd 2.91168e-06 DD step 15309999 vol min/aver 0.364 load imb.: force 13.4% pme mesh/force 1.059 Step Time 15310000 30620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46808e+03 2.45403e+04 1.80449e+04 1.84917e+02 3.42484e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56767e+04 -2.69779e+03 -2.58647e+05 6.21373e+02 -1.44384e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54568e+04 -8.89267e+04 4.96724e+05 2.96837e+02 -8.39219e+01 Constr. rmsd 2.97750e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15310999 vol min/aver 0.335! load imb.: force 12.3% pme mesh/force 1.075 Step Time 15311000 30622.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65081e+03 2.45041e+04 1.79192e+04 1.43773e+02 3.48640e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56066e+04 -2.77778e+03 -2.58146e+05 6.08502e+02 -1.44004e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56720e+04 -8.83324e+04 4.96709e+05 2.97989e+02 -2.46632e+02 Constr. rmsd 2.96643e-06 DD step 15311999 vol min/aver 0.332 load imb.: force 24.8% pme mesh/force 1.004 Step Time 15312000 30624.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33386e+03 2.43901e+04 1.81184e+04 2.03541e+02 3.53009e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57511e+04 -2.70827e+03 -2.57758e+05 6.05052e+02 -1.43534e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53568e+04 -8.81775e+04 4.96746e+05 2.96302e+02 5.60532e+02 Constr. rmsd 3.04932e-06 DD step 15312999 vol min/aver 0.297 load imb.: force 11.3% pme mesh/force 1.094 Step Time 15313000 30626.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34419e+03 2.42440e+04 1.80716e+04 1.96773e+02 3.45981e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57285e+04 -2.15782e+03 -2.59497e+05 6.02601e+02 -1.45008e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53720e+04 -8.96356e+04 4.96772e+05 2.96383e+02 -7.05683e+01 Constr. rmsd 3.06961e-06 DD step 15313999 vol min/aver 0.269 load imb.: force 22.4% pme mesh/force 1.012 Step Time 15314000 30628.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47286e+03 2.41298e+04 1.80011e+04 1.97696e+02 3.45351e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58256e+04 -2.44615e+03 -2.59267e+05 6.07058e+02 -1.45026e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52744e+04 -8.97512e+04 4.96685e+05 2.95861e+02 8.96645e+01 Constr. rmsd 3.02556e-06 DD step 15314999 vol min/aver 0.310 load imb.: force 13.6% pme mesh/force 1.070 Step Time 15315000 30630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42254e+03 2.44599e+04 1.78409e+04 1.59643e+02 3.32183e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57714e+04 -2.03224e+03 -2.59341e+05 5.96460e+02 -1.44801e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45303e+04 -9.02705e+04 4.96818e+05 2.91878e+02 -2.97991e+02 Constr. rmsd 2.90545e-06 DD step 15315999 vol min/aver 0.311 load imb.: force 10.2% pme mesh/force 1.080 Step Time 15316000 30632.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50501e+03 2.43422e+04 1.79082e+04 1.92160e+02 3.35020e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57530e+04 -3.16356e+03 -2.58282e+05 6.11734e+02 -1.44783e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48023e+04 -8.99807e+04 4.96889e+05 2.93333e+02 -4.44201e+02 Constr. rmsd 3.01800e-06 DD step 15316999 vol min/aver 0.344 load imb.: force 15.8% pme mesh/force 1.030 Step Time 15317000 30634.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70186e+03 2.42798e+04 1.80127e+04 1.75686e+02 3.50233e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59028e+04 -2.80024e+03 -2.59116e+05 6.21840e+02 -1.44719e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51439e+04 -8.95752e+04 4.96890e+05 2.95162e+02 2.64285e+02 Constr. rmsd 3.02118e-06 DD step 15317999 vol min/aver 0.316 load imb.: force 14.5% pme mesh/force 1.094 Step Time 15318000 30636.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56307e+03 2.39994e+04 1.78835e+04 1.90842e+02 3.39157e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58129e+04 -2.36357e+03 -2.59296e+05 6.14066e+02 -1.45204e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52060e+04 -8.99979e+04 4.96846e+05 2.95494e+02 -4.23298e+02 Constr. rmsd 2.91327e-06 DD step 15318999 vol min/aver 0.312 load imb.: force 15.8% pme mesh/force 1.049 Step Time 15319000 30638.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.73794e+03 2.43376e+04 1.80863e+04 1.67310e+02 3.34903e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56619e+04 -2.69888e+03 -2.58896e+05 5.99063e+02 -1.44655e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51874e+04 -8.94680e+04 4.96959e+05 2.95395e+02 -7.97077e+02 Constr. rmsd 2.99424e-06 DD step 15319999 vol min/aver 0.295 load imb.: force 15.0% pme mesh/force 1.058 Step Time 15320000 30640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55496e+03 2.41035e+04 1.79809e+04 2.01828e+02 3.40385e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58139e+04 -2.68279e+03 -2.59086e+05 6.15444e+02 -1.45094e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59213e+04 -8.91728e+04 4.97048e+05 2.99323e+02 -1.37707e+02 Constr. rmsd 3.04766e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15320999 vol min/aver 0.340! load imb.: force 17.6% pme mesh/force 1.027 Step Time 15321000 30642.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64871e+03 2.40699e+04 1.78580e+04 1.85968e+02 3.45665e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60335e+04 -2.11631e+03 -2.59493e+05 6.30041e+02 -1.44726e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57914e+04 -8.89349e+04 4.97212e+05 2.98628e+02 2.74153e+01 Constr. rmsd 3.02758e-06 DD step 15321999 vol min/aver 0.206 load imb.: force 16.3% pme mesh/force 1.050 Step Time 15322000 30644.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42763e+03 2.45906e+04 1.80929e+04 1.81546e+02 3.41526e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55366e+04 -1.82847e+03 -2.59281e+05 6.47324e+02 -1.44217e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45912e+04 -8.96260e+04 4.97174e+05 2.92204e+02 2.87688e+02 Constr. rmsd 2.93306e-06 DD step 15322999 vol min/aver 0.220 load imb.: force 14.9% pme mesh/force 1.062 Step Time 15323000 30646.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54637e+03 2.48719e+04 1.80469e+04 1.56178e+02 3.45422e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57711e+04 -2.38925e+03 -2.59019e+05 5.97795e+02 -1.43963e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46952e+04 -8.92682e+04 4.97069e+05 2.92760e+02 -1.19820e+02 Constr. rmsd 2.85476e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15323999 vol min/aver 0.218! load imb.: force 17.3% pme mesh/force 1.064 Step Time 15324000 30648.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62623e+03 2.42407e+04 1.79218e+04 1.98555e+02 3.46558e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58719e+04 -1.58016e+03 -2.60080e+05 5.91684e+02 -1.44744e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47787e+04 -8.99653e+04 4.97159e+05 2.93207e+02 9.83904e+01 Constr. rmsd 2.93803e-06 DD step 15324999 vol min/aver 0.360 load imb.: force 14.8% pme mesh/force 1.037 Step Time 15325000 30650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50242e+03 2.43132e+04 1.81764e+04 1.84506e+02 3.57051e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60538e+04 -3.25027e+03 -2.58542e+05 5.87603e+02 -1.44404e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48567e+04 -8.95473e+04 4.97332e+05 2.93624e+02 3.32377e+02 Constr. rmsd 2.94038e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15325999 vol min/aver 0.269! load imb.: force 15.5% pme mesh/force 1.094 Step Time 15326000 30652.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50437e+03 2.43772e+04 1.80477e+04 1.72027e+02 3.54119e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60130e+04 -2.60257e+03 -2.58843e+05 6.53033e+02 -1.44137e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44873e+04 -8.96497e+04 4.97314e+05 2.91647e+02 8.82685e+01 Constr. rmsd 2.86851e-06 DD load balancing is limited by minimum cell size in dimension X DD step 15326999 vol min/aver 0.281! load imb.: force 17.1% pme mesh/force 1.055 Step Time 15327000 30654.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41029e+03 2.45105e+04 1.81074e+04 1.91144e+02 3.40342e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60226e+04 -1.85836e+03 -2.59911e+05 6.11458e+02 -1.44512e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60145e+04 -8.84979e+04 4.97341e+05 2.99822e+02 5.05547e+02 Constr. rmsd 3.18891e-06 DD step 15327999 vol min/aver 0.348 load imb.: force 12.8% pme mesh/force 1.082 Step Time 15328000 30656.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50364e+03 2.39618e+04 1.77642e+04 1.85515e+02 3.32582e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61338e+04 -2.43728e+03 -2.59944e+05 5.98233e+02 -1.45908e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53430e+04 -9.05650e+04 4.97279e+05 2.96228e+02 -3.14471e+02 Constr. rmsd 3.10885e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15328999 vol min/aver 0.336! load imb.: force 10.7% pme mesh/force 1.122 Step Time 15329000 30658.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39143e+03 2.42990e+04 1.78611e+04 1.69640e+02 3.41124e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57571e+04 -2.27188e+03 -2.59506e+05 6.07838e+02 -1.45281e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51518e+04 -9.01292e+04 4.97414e+05 2.95204e+02 -1.00765e+02 Constr. rmsd 3.15742e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15329999 vol min/aver 0.336! load imb.: force 12.9% pme mesh/force 1.082 Step Time 15330000 30660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34785e+03 2.43702e+04 1.80189e+04 1.72798e+02 3.37814e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58951e+04 -2.20318e+03 -2.59477e+05 6.52829e+02 -1.44845e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53029e+04 -8.95420e+04 4.97358e+05 2.96013e+02 2.90159e+01 Constr. rmsd 2.98114e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15330999 vol min/aver 0.334! load imb.: force 12.3% pme mesh/force 1.074 Step Time 15331000 30662.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57035e+03 2.44460e+04 1.79720e+04 1.76838e+02 3.37844e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58925e+04 -2.82910e+03 -2.58785e+05 6.45849e+02 -1.44532e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58418e+04 -8.86903e+04 4.97427e+05 2.98897e+02 -4.33611e+02 Constr. rmsd 3.05218e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15331999 vol min/aver 0.341! load imb.: force 26.3% pme mesh/force 1.004 Step Time 15332000 30664.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55880e+03 2.46885e+04 1.80495e+04 2.09803e+02 3.52379e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60019e+04 -2.42740e+03 -2.58089e+05 6.47389e+02 -1.42837e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64615e+04 -8.63756e+04 4.97482e+05 3.02214e+02 -1.00333e+02 Constr. rmsd 3.00969e-06 DD load balancing is limited by minimum cell size in dimension X Y DD step 15332999 vol min/aver 0.292! load imb.: force 29.5% pme mesh/force 0.986 Step Time 15333000 30666.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49989e+03 2.45858e+04 1.77742e+04 1.84052e+02 3.33647e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59233e+04 -2.87095e+03 -2.58391e+05 6.48840e+02 -1.44310e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60580e+04 -8.82515e+04 4.97607e+05 3.00055e+02 8.42675e+01 Constr. rmsd 3.12964e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15333999 vol min/aver 0.343! load imb.: force 20.1% pme mesh/force 1.071 Step Time 15334000 30668.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53560e+03 2.41175e+04 1.78042e+04 1.75744e+02 3.33809e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60452e+04 -2.64177e+03 -2.59221e+05 6.38414e+02 -1.45209e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52111e+04 -8.99975e+04 4.97644e+05 2.95521e+02 -4.36589e+02 Constr. rmsd 3.03950e-06 DD step 15334999 vol min/aver 0.342 load imb.: force 17.6% pme mesh/force 1.090 Step Time 15335000 30670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56736e+03 2.47716e+04 1.79411e+04 1.89789e+02 3.49504e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57595e+04 -3.00315e+03 -2.58111e+05 6.49795e+02 -1.43740e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62702e+04 -8.74702e+04 4.97655e+05 3.01190e+02 2.96585e+02 Constr. rmsd 3.03184e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15335999 vol min/aver 0.328! load imb.: force 16.3% pme mesh/force 1.036 Step Time 15336000 30672.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57154e+03 2.44885e+04 1.80365e+04 1.98393e+02 3.39298e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59854e+04 -2.37370e+03 -2.59429e+05 6.04770e+02 -1.44525e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51756e+04 -8.93490e+04 4.97712e+05 2.95332e+02 2.62216e+02 Constr. rmsd 3.11559e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15336999 vol min/aver 0.329! load imb.: force 23.4% pme mesh/force 1.015 Step Time 15337000 30674.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48111e+03 2.44712e+04 1.77546e+04 2.13197e+02 3.36308e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58678e+04 -2.83529e+03 -2.58571e+05 6.33710e+02 -1.44622e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53484e+04 -8.92734e+04 4.97864e+05 2.96257e+02 -3.52313e+01 Constr. rmsd 3.16671e-06 DD step 15337999 vol min/aver 0.303 load imb.: force 32.6% pme mesh/force 0.989 Step Time 15338000 30676.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48947e+03 2.42811e+04 1.79102e+04 1.78584e+02 3.35576e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58224e+04 -2.83030e+03 -2.58558e+05 5.99842e+02 -1.44750e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51315e+04 -8.96189e+04 4.97905e+05 2.95096e+02 -5.00510e+02 Constr. rmsd 2.94983e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15338999 vol min/aver 0.315! load imb.: force 26.6% pme mesh/force 1.000 Step Time 15339000 30678.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61076e+03 2.42416e+04 1.79081e+04 1.76710e+02 3.41110e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58013e+04 -1.69745e+03 -2.59951e+05 6.75153e+02 -1.44824e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58089e+04 -8.90150e+04 4.97712e+05 2.98721e+02 2.47349e+02 Constr. rmsd 2.95245e-06 DD step 15339999 vol min/aver 0.245 load imb.: force 16.5% pme mesh/force 1.092 Step Time 15340000 30680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55070e+03 2.46425e+04 1.80476e+04 2.31854e+02 3.44752e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59227e+04 -2.61163e+03 -2.58161e+05 6.05167e+02 -1.43324e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54504e+04 -8.78740e+04 4.97762e+05 2.96802e+02 -4.45151e+02 Constr. rmsd 3.10027e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15340999 vol min/aver 0.292! load imb.: force 17.5% pme mesh/force 1.055 Step Time 15341000 30682.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41714e+03 2.39478e+04 1.79908e+04 1.89388e+02 3.46161e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61759e+04 -2.60221e+03 -2.58770e+05 6.22237e+02 -1.44567e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54532e+04 -8.91139e+04 4.97763e+05 2.96818e+02 3.26117e+02 Constr. rmsd 2.93512e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15341999 vol min/aver 0.321! load imb.: force 12.5% pme mesh/force 1.087 Step Time 15342000 30684.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72560e+03 2.46347e+04 1.79867e+04 1.65395e+02 3.34739e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60794e+04 -2.19988e+03 -2.58576e+05 6.31314e+02 -1.43205e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44068e+04 -8.87986e+04 4.97852e+05 2.91217e+02 7.49266e+01 Constr. rmsd 2.98194e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15342999 vol min/aver 0.348! load imb.: force 24.2% pme mesh/force 1.001 Step Time 15343000 30686.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69092e+03 2.44555e+04 1.81078e+04 1.95815e+02 3.34476e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58965e+04 -2.12963e+03 -2.58744e+05 6.19227e+02 -1.43563e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62960e+04 -8.72673e+04 4.97834e+05 3.01328e+02 -6.50474e+02 Constr. rmsd 3.11279e-06 DD step 15343999 vol min/aver 0.343 load imb.: force 19.8% pme mesh/force 1.026 Step Time 15344000 30688.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54669e+03 2.41573e+04 1.79174e+04 1.94998e+02 3.44756e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60658e+04 -2.86984e+03 -2.58409e+05 6.10452e+02 -1.44338e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56058e+04 -8.87326e+04 4.97895e+05 2.97634e+02 -5.40497e+02 Constr. rmsd 3.02812e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15344999 vol min/aver 0.334! load imb.: force 13.0% pme mesh/force 1.096 Step Time 15345000 30690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53744e+03 2.43338e+04 1.79408e+04 2.00076e+02 3.52401e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59391e+04 -2.20521e+03 -2.58898e+05 6.57391e+02 -1.43970e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50175e+04 -8.89526e+04 4.97960e+05 2.94486e+02 3.50904e+02 Constr. rmsd 3.03947e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15345999 vol min/aver 0.310! load imb.: force 25.4% pme mesh/force 1.015 Step Time 15346000 30692.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47074e+03 2.40577e+04 1.79711e+04 1.85623e+02 3.56186e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58574e+04 -1.96855e+03 -2.59574e+05 6.01964e+02 -1.44836e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56892e+04 -8.91473e+04 4.98000e+05 2.98080e+02 6.66455e+02 Constr. rmsd 2.92622e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15346999 vol min/aver 0.347! load imb.: force 11.9% pme mesh/force 1.137 Step Time 15347000 30694.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32463e+03 2.43028e+04 1.80892e+04 2.10012e+02 3.36475e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58845e+04 -2.58680e+03 -2.59296e+05 6.57261e+02 -1.45050e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47348e+04 -9.03153e+04 4.97993e+05 2.92972e+02 -2.12896e+02 Constr. rmsd 3.08068e-06 DD step 15347999 vol min/aver 0.353 load imb.: force 16.5% pme mesh/force 1.051 Step Time 15348000 30696.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53077e+03 2.44109e+04 1.79401e+04 1.96364e+02 3.53458e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60674e+04 -2.17835e+03 -2.59694e+05 6.26696e+02 -1.44566e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47294e+04 -8.98364e+04 4.98032e+05 2.92943e+02 1.31879e+02 Constr. rmsd 2.96918e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15348999 vol min/aver 0.360! load imb.: force 15.1% pme mesh/force 1.091 Step Time 15349000 30698.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51418e+03 2.44505e+04 1.79437e+04 1.92465e+02 3.34920e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57551e+04 -3.09557e+03 -2.58422e+05 6.22495e+02 -1.44690e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56010e+04 -8.90887e+04 4.98050e+05 2.97609e+02 -2.13031e+02 Constr. rmsd 2.91637e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15349999 vol min/aver 0.347! load imb.: force 9.9% pme mesh/force 1.109 Step Time 15350000 30700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45288e+03 2.45379e+04 1.79163e+04 1.71292e+02 3.43621e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59050e+04 -2.23093e+03 -2.59075e+05 6.62602e+02 -1.44224e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53801e+04 -8.88437e+04 4.98210e+05 2.96426e+02 -1.68720e+02 Constr. rmsd 3.08439e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15350999 vol min/aver 0.286! load imb.: force 21.4% pme mesh/force 1.002 Step Time 15351000 30702.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40426e+03 2.43705e+04 1.78920e+04 1.93875e+02 3.46989e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61047e+04 -2.17656e+03 -2.59800e+05 6.13790e+02 -1.44927e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51814e+04 -8.97459e+04 4.98211e+05 2.95363e+02 3.07554e+02 Constr. rmsd 2.98106e-06 DD step 15351999 vol min/aver 0.324 load imb.: force 23.4% pme mesh/force 1.025 Step Time 15352000 30704.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40005e+03 2.44341e+04 1.79743e+04 1.92602e+02 3.44693e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58779e+04 -2.80313e+03 -2.58271e+05 6.44966e+02 -1.44103e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52521e+04 -8.88512e+04 4.98147e+05 2.95741e+02 -8.64723e+01 Constr. rmsd 3.27173e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15352999 vol min/aver 0.316! load imb.: force 21.7% pme mesh/force 1.202 Step Time 15353000 30706.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48602e+03 2.38977e+04 1.78963e+04 1.82561e+02 3.49022e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59676e+04 -1.98103e+03 -2.60022e+05 6.29682e+02 -1.45453e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50428e+04 -9.04101e+04 4.98057e+05 2.94621e+02 2.64398e+02 Constr. rmsd 3.00203e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15353999 vol min/aver 0.325! load imb.: force 15.3% pme mesh/force 1.071 Step Time 15354000 30708.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49935e+03 2.47767e+04 1.79702e+04 1.72768e+02 3.41359e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58649e+04 -3.01999e+03 -2.58554e+05 6.38217e+02 -1.44238e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60837e+04 -8.81544e+04 4.98304e+05 3.00192e+02 8.47782e+01 Constr. rmsd 2.93330e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15354999 vol min/aver 0.350! load imb.: force 13.1% pme mesh/force 1.073 Step Time 15355000 30710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60923e+03 2.45128e+04 1.79305e+04 1.71124e+02 3.45449e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57415e+04 -2.52336e+03 -2.58571e+05 6.01115e+02 -1.44074e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53086e+04 -8.87650e+04 4.98265e+05 2.96043e+02 -1.12569e+02 Constr. rmsd 3.02904e-06 DD step 15355999 vol min/aver 0.354 load imb.: force 14.6% pme mesh/force 1.168 Step Time 15356000 30712.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61483e+03 2.44352e+04 1.78356e+04 2.47613e+02 3.33804e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58267e+04 -2.73267e+03 -2.58483e+05 6.55189e+02 -1.44263e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48506e+04 -8.94123e+04 4.98361e+05 2.93592e+02 -2.65686e+01 Constr. rmsd 3.04160e-06 DD step 15356999 vol min/aver 0.297 load imb.: force 19.4% pme mesh/force 1.017 Step Time 15357000 30714.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28277e+03 2.43368e+04 1.78748e+04 2.02776e+02 3.31190e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60218e+04 -2.29730e+03 -2.59577e+05 6.46749e+02 -1.45197e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61077e+04 -8.90892e+04 4.98483e+05 3.00321e+02 -1.00942e+02 Constr. rmsd 3.11468e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15357999 vol min/aver 0.343! load imb.: force 11.4% pme mesh/force 1.128 Step Time 15358000 30716.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61094e+03 2.42862e+04 1.79752e+04 1.69904e+02 3.38244e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58858e+04 -2.54415e+03 -2.58243e+05 6.39086e+02 -1.43838e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52644e+04 -8.85732e+04 4.98370e+05 2.95807e+02 -6.02510e+01 Constr. rmsd 2.87368e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15358999 vol min/aver 0.323! load imb.: force 24.0% pme mesh/force 0.997 Step Time 15359000 30718.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52460e+03 2.46488e+04 1.79997e+04 1.93095e+02 3.33028e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57022e+04 -3.49210e+03 -2.57096e+05 6.28147e+02 -1.43562e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55529e+04 -8.80089e+04 4.98343e+05 2.97351e+02 -1.07787e+02 Constr. rmsd 2.99415e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15359999 vol min/aver 0.356! load imb.: force 9.3% pme mesh/force 1.181 Step Time 15360000 30720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34460e+03 2.43078e+04 1.77240e+04 1.99692e+02 3.36444e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57944e+04 -1.42430e+03 -2.59875e+05 6.25539e+02 -1.44938e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49660e+04 -8.99724e+04 4.98353e+05 2.94210e+02 -1.29225e+02 Constr. rmsd 3.02714e-06 DD step 15360999 vol min/aver 0.300 load imb.: force 19.9% pme mesh/force 1.006 Step Time 15361000 30722.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46870e+03 2.41494e+04 1.77726e+04 2.36747e+02 3.49120e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61456e+04 -1.96772e+03 -2.59412e+05 5.54777e+02 -1.44560e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53833e+04 -8.91770e+04 4.98480e+05 2.96443e+02 1.26970e+02 Constr. rmsd 2.98840e-06 DD step 15361999 vol min/aver 0.251 load imb.: force 15.0% pme mesh/force 1.038 Step Time 15362000 30724.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52929e+03 2.42558e+04 1.79703e+04 1.76622e+02 3.44611e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61943e+04 -2.58199e+03 -2.58737e+05 6.05381e+02 -1.44142e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54516e+04 -8.86901e+04 4.98557e+05 2.96809e+02 1.34840e+01 Constr. rmsd 2.93916e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15362999 vol min/aver 0.247! load imb.: force 10.9% pme mesh/force 1.187 Step Time 15363000 30726.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45892e+03 2.43865e+04 1.80808e+04 1.96959e+02 3.46048e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59578e+04 -2.97750e+03 -2.58635e+05 6.30309e+02 -1.44440e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43958e+04 -9.00447e+04 4.98723e+05 2.91157e+02 1.29839e+02 Constr. rmsd 3.03200e-06 DD step 15363999 vol min/aver 0.326 load imb.: force 20.0% pme mesh/force 1.028 Step Time 15364000 30728.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60675e+03 2.40462e+04 1.80309e+04 2.12894e+02 3.45340e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59990e+04 -2.20083e+03 -2.59260e+05 6.21794e+02 -1.44490e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50084e+04 -8.94819e+04 4.98697e+05 2.94437e+02 -4.99667e+02 Constr. rmsd 2.94939e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15364999 vol min/aver 0.321! load imb.: force 23.4% pme mesh/force 0.987 Step Time 15365000 30730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42965e+03 2.44280e+04 1.79075e+04 2.05852e+02 3.46089e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59605e+04 -2.19364e+03 -2.59300e+05 6.17854e+02 -1.44484e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50112e+04 -8.94727e+04 4.98748e+05 2.94451e+02 -7.54630e+00 Constr. rmsd 2.98698e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15365999 vol min/aver 0.295! load imb.: force 13.3% pme mesh/force 1.065 Step Time 15366000 30732.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65472e+03 2.45433e+04 1.78495e+04 1.85740e+02 3.42356e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59000e+04 -2.96238e+03 -2.58687e+05 6.17185e+02 -1.44476e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56079e+04 -8.88680e+04 4.98778e+05 2.97645e+02 -5.69093e+02 Constr. rmsd 3.03825e-06 DD step 15366999 vol min/aver 0.340 load imb.: force 14.8% pme mesh/force 1.146 Step Time 15367000 30734.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69391e+03 2.41962e+04 1.79478e+04 2.21576e+02 3.36426e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60503e+04 -1.84008e+03 -2.59498e+05 6.10456e+02 -1.44254e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51900e+04 -8.90639e+04 4.98728e+05 2.95409e+02 -4.13246e+02 Constr. rmsd 2.92493e-06 DD step 15367999 vol min/aver 0.280 load imb.: force 15.0% pme mesh/force 1.043 Step Time 15368000 30736.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55410e+03 2.47737e+04 1.79032e+04 2.05346e+02 3.46498e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57129e+04 -2.57127e+03 -2.58726e+05 6.52971e+02 -1.44030e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48279e+04 -8.92022e+04 4.98772e+05 2.93471e+02 1.37298e+02 Constr. rmsd 2.95297e-06 DD step 15368999 vol min/aver 0.276 load imb.: force 11.7% pme mesh/force 1.048 Step Time 15369000 30738.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64550e+03 2.44227e+04 1.79469e+04 1.74991e+02 3.54311e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57068e+04 -2.77158e+03 -2.58759e+05 6.14426e+02 -1.44476e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53645e+04 -8.91118e+04 4.98830e+05 2.96343e+02 -4.43423e+02 Constr. rmsd 3.11049e-06 DD step 15369999 vol min/aver 0.322 load imb.: force 13.0% pme mesh/force 1.126 Step Time 15370000 30740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54800e+03 2.42789e+04 1.79885e+04 1.78004e+02 3.54410e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57604e+04 -3.05160e+03 -2.58177e+05 6.18207e+02 -1.44313e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52838e+04 -8.90288e+04 4.98918e+05 2.95910e+02 -1.46793e+02 Constr. rmsd 2.96617e-06 DD load balancing is limited by minimum cell size in dimension X DD step 15370999 vol min/aver 0.304! load imb.: force 28.1% pme mesh/force 1.010 Step Time 15371000 30742.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53695e+03 2.41271e+04 1.79268e+04 1.62754e+02 3.32085e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59537e+04 -2.18144e+03 -2.58816e+05 6.38205e+02 -1.44331e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53480e+04 -8.89832e+04 4.98954e+05 2.96254e+02 -2.60804e+02 Constr. rmsd 3.13409e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15371999 vol min/aver 0.337! load imb.: force 14.9% pme mesh/force 1.103 Step Time 15372000 30744.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39670e+03 2.43654e+04 1.78041e+04 1.91634e+02 3.31753e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58108e+04 -3.07244e+03 -2.57890e+05 6.11819e+02 -1.44464e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54017e+04 -8.90625e+04 4.99034e+05 2.96542e+02 -1.84891e+02 Constr. rmsd 2.95800e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15372999 vol min/aver 0.315! load imb.: force 18.8% pme mesh/force 1.101 Step Time 15373000 30746.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38003e+03 2.44613e+04 1.78814e+04 1.82468e+02 3.50401e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60405e+04 -2.11293e+03 -2.58982e+05 6.11701e+02 -1.44034e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55314e+04 -8.85024e+04 4.99121e+05 2.97236e+02 5.65302e+02 Constr. rmsd 2.88134e-06 DD step 15373999 vol min/aver 0.318 load imb.: force 15.1% pme mesh/force 1.134 Step Time 15374000 30748.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51461e+03 2.47264e+04 1.78804e+04 2.03623e+02 3.43458e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57375e+04 -2.85843e+03 -2.58034e+05 5.73851e+02 -1.43822e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57284e+04 -8.80934e+04 4.99044e+05 2.98290e+02 -7.64425e+01 Constr. rmsd 2.95694e-06 DD step 15374999 vol min/aver 0.307 load imb.: force 12.8% pme mesh/force 1.115 Step Time 15375000 30750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48539e+03 2.44995e+04 1.79160e+04 1.77875e+02 3.39653e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57874e+04 -2.12197e+03 -2.58786e+05 6.66970e+02 -1.43978e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56612e+04 -8.83167e+04 4.99146e+05 2.97931e+02 4.90269e+01 Constr. rmsd 2.92951e-06 DD step 15375999 vol min/aver 0.331 load imb.: force 19.7% pme mesh/force 1.044 Step Time 15376000 30752.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60324e+03 2.40793e+04 1.79814e+04 1.75643e+02 3.42151e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53924e+04 -1.92882e+03 -2.58802e+05 6.18089e+02 -1.44459e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58231e+04 -8.86361e+04 4.99160e+05 2.98797e+02 2.09246e+02 Constr. rmsd 2.97766e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15376999 vol min/aver 0.309! load imb.: force 13.4% pme mesh/force 1.064 Step Time 15377000 30754.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58281e+03 2.43293e+04 1.78770e+04 1.98379e+02 3.41966e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57549e+04 -2.34837e+03 -2.59419e+05 6.10610e+02 -1.44995e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48772e+04 -9.01177e+04 4.99270e+05 2.93735e+02 1.79399e+02 Constr. rmsd 2.88347e-06 DD step 15377999 vol min/aver 0.290 load imb.: force 22.6% pme mesh/force 0.932 Step Time 15378000 30756.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51409e+03 2.43119e+04 1.80947e+04 1.64721e+02 3.50164e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56333e+04 -2.15012e+03 -2.58873e+05 6.27275e+02 -1.44175e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57583e+04 -8.84170e+04 4.99279e+05 2.98450e+02 2.72870e+01 Constr. rmsd 3.06604e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15378999 vol min/aver 0.309! load imb.: force 25.0% pme mesh/force 0.972 Step Time 15379000 30758.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30871e+03 2.45098e+04 1.78081e+04 2.03811e+02 3.40442e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57964e+04 -2.72702e+03 -2.58444e+05 6.13097e+02 -1.44527e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51943e+04 -8.93322e+04 4.99214e+05 2.95432e+02 -1.64003e+02 Constr. rmsd 3.02900e-06 DD step 15379999 vol min/aver 0.313 load imb.: force 27.7% pme mesh/force 0.987 Step Time 15380000 30760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48015e+03 2.42878e+04 1.78961e+04 1.81107e+02 3.46936e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57373e+04 -2.90672e+03 -2.58084e+05 6.06360e+02 -1.44332e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55203e+04 -8.88119e+04 4.99318e+05 2.97177e+02 1.91698e+01 Constr. rmsd 3.00231e-06 DD step 15380999 vol min/aver 0.375 load imb.: force 14.2% pme mesh/force 1.095 Step Time 15381000 30762.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63084e+03 2.41925e+04 1.78768e+04 1.27345e+02 3.52673e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58863e+04 -2.70657e+03 -2.58501e+05 6.39428e+02 -1.44328e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57109e+04 -8.86168e+04 4.99363e+05 2.98197e+02 -1.02810e+02 Constr. rmsd 3.04549e-06 DD step 15381999 vol min/aver 0.356 load imb.: force 17.2% pme mesh/force 1.079 Step Time 15382000 30764.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40658e+03 2.44672e+04 1.79299e+04 1.91431e+02 3.52210e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57995e+04 -2.45899e+03 -2.59144e+05 5.84455e+02 -1.44702e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56742e+04 -8.90275e+04 4.99556e+05 2.98000e+02 6.38219e+02 Constr. rmsd 2.93706e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15382999 vol min/aver 0.300! load imb.: force 21.0% pme mesh/force 1.030 Step Time 15383000 30766.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45281e+03 2.44039e+04 1.78663e+04 1.70466e+02 3.41674e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55411e+04 -2.42914e+03 -2.59122e+05 6.23835e+02 -1.45076e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58505e+04 -8.92258e+04 4.99478e+05 2.98944e+02 3.50479e+02 Constr. rmsd 3.04395e-06 DD step 15383999 vol min/aver 0.326 load imb.: force 9.1% pme mesh/force 1.105 Step Time 15384000 30768.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56206e+03 2.44334e+04 1.79819e+04 2.06323e+02 3.52905e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56579e+04 -2.74128e+03 -2.58170e+05 6.31961e+02 -1.43908e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51369e+04 -8.87714e+04 4.99424e+05 2.95124e+02 1.70104e+02 Constr. rmsd 2.91698e-06 DD step 15384999 vol min/aver 0.349 load imb.: force 22.3% pme mesh/force 1.056 Step Time 15385000 30770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35222e+03 2.44144e+04 1.77883e+04 1.89940e+02 3.42655e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58041e+04 -1.93098e+03 -2.59870e+05 6.52629e+02 -1.45173e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54140e+04 -8.97586e+04 4.99476e+05 2.96608e+02 7.01416e+02 Constr. rmsd 2.88133e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15385999 vol min/aver 0.338! load imb.: force 13.0% pme mesh/force 1.108 Step Time 15386000 30772.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59075e+03 2.42934e+04 1.79834e+04 1.72561e+02 3.57003e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57601e+04 -2.52609e+03 -2.58447e+05 6.06267e+02 -1.43996e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44435e+04 -8.95528e+04 4.99495e+05 2.91413e+02 1.00136e+02 Constr. rmsd 2.92647e-06 DD step 15386999 vol min/aver 0.294 load imb.: force 9.6% pme mesh/force 1.109 Step Time 15387000 30774.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28740e+03 2.43585e+04 1.78360e+04 1.97112e+02 3.46038e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58160e+04 -2.45407e+03 -2.58654e+05 6.60823e+02 -1.44492e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50209e+04 -8.94713e+04 4.99424e+05 2.94504e+02 1.26867e+02 Constr. rmsd 3.04423e-06 DD step 15387999 vol min/aver 0.306 load imb.: force 10.4% pme mesh/force 1.085 Step Time 15388000 30776.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45662e+03 2.42419e+04 1.79939e+04 1.84972e+02 3.39736e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58401e+04 -2.74580e+03 -2.58974e+05 6.21020e+02 -1.44984e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52573e+04 -8.97266e+04 4.99643e+05 2.95769e+02 -6.13502e+01 Constr. rmsd 3.17604e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15388999 vol min/aver 0.298! load imb.: force 10.5% pme mesh/force 1.204 Step Time 15389000 30778.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36247e+03 2.41005e+04 1.80435e+04 2.09129e+02 3.46929e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56420e+04 -2.60595e+03 -2.58719e+05 5.84162e+02 -1.44913e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51694e+04 -8.97441e+04 4.99759e+05 2.95298e+02 -9.26989e+01 Constr. rmsd 3.00946e-06 DD step 15389999 vol min/aver 0.325 load imb.: force 12.8% pme mesh/force 1.060 Step Time 15390000 30780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66689e+03 2.48174e+04 1.80801e+04 1.64887e+02 3.38405e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54701e+04 -2.22412e+03 -2.58886e+05 5.72998e+02 -1.43953e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46544e+04 -8.92990e+04 4.99874e+05 2.92542e+02 -3.56586e+01 Constr. rmsd 2.92295e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15390999 vol min/aver 0.309! load imb.: force 13.5% pme mesh/force 1.062 Step Time 15391000 30782.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47919e+03 2.45522e+04 1.79557e+04 1.66295e+02 3.56090e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57423e+04 -3.43589e+03 -2.57661e+05 6.46483e+02 -1.43994e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50627e+04 -8.89314e+04 4.99821e+05 2.94727e+02 2.76198e+02 Constr. rmsd 2.89282e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15391999 vol min/aver 0.297! load imb.: force 11.7% pme mesh/force 1.072 Step Time 15392000 30784.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44827e+03 2.40558e+04 1.77894e+04 1.70141e+02 3.46377e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57737e+04 -2.51348e+03 -2.58231e+05 6.09918e+02 -1.44433e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51954e+04 -8.92378e+04 4.99846e+05 2.95438e+02 6.16742e+02 Constr. rmsd 2.94682e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15392999 vol min/aver 0.276! load imb.: force 29.1% pme mesh/force 1.000 Step Time 15393000 30786.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62825e+03 2.44220e+04 1.80917e+04 1.91879e+02 3.38682e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57937e+04 -2.82150e+03 -2.57518e+05 5.83227e+02 -1.43242e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56168e+04 -8.76253e+04 4.99640e+05 2.97693e+02 -2.50895e+02 Constr. rmsd 3.01848e-06 DD step 15393999 vol min/aver 0.332 load imb.: force 19.0% pme mesh/force 1.044 Step Time 15394000 30788.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49655e+03 2.45672e+04 1.80201e+04 1.68596e+02 3.33909e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57460e+04 -2.53404e+03 -2.58271e+05 5.94227e+02 -1.43873e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54322e+04 -8.84412e+04 4.99754e+05 2.96705e+02 -4.96938e+02 Constr. rmsd 2.99886e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15394999 vol min/aver 0.349! load imb.: force 25.3% pme mesh/force 0.986 Step Time 15395000 30790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65132e+03 2.43348e+04 1.80718e+04 1.56411e+02 3.41311e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57630e+04 -3.06877e+03 -2.58275e+05 5.89909e+02 -1.44363e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54132e+04 -8.89498e+04 4.99880e+05 2.96603e+02 -2.14260e+02 Constr. rmsd 2.98728e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15395999 vol min/aver 0.355! load imb.: force 13.5% pme mesh/force 1.111 Step Time 15396000 30792.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65093e+03 2.40928e+04 1.82245e+04 1.89276e+02 3.45451e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57917e+04 -2.49336e+03 -2.58095e+05 6.30726e+02 -1.43554e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54581e+04 -8.80956e+04 4.99826e+05 2.96844e+02 2.13595e+01 Constr. rmsd 3.04307e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15396999 vol min/aver 0.363! load imb.: force 20.4% pme mesh/force 1.015 Step Time 15397000 30794.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42074e+03 2.38683e+04 1.80900e+04 1.60113e+02 3.46709e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59959e+04 -2.48082e+03 -2.59577e+05 6.28280e+02 -1.45427e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48423e+04 -9.05852e+04 4.99811e+05 2.93548e+02 -3.51205e+02 Constr. rmsd 3.08146e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15397999 vol min/aver 0.356! load imb.: force 13.1% pme mesh/force 1.112 Step Time 15398000 30796.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55230e+03 2.42515e+04 1.80457e+04 1.84453e+02 3.41776e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57190e+04 -2.18891e+03 -2.59366e+05 6.42412e+02 -1.44742e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51518e+04 -8.95900e+04 5.00073e+05 2.95204e+02 1.00309e+01 Constr. rmsd 2.98455e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15398999 vol min/aver 0.358! load imb.: force 23.2% pme mesh/force 1.014 Step Time 15399000 30798.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47044e+03 2.44587e+04 1.80580e+04 1.43842e+02 3.48441e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57652e+04 -2.41533e+03 -2.59417e+05 6.02424e+02 -1.44850e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54825e+04 -8.93670e+04 5.00009e+05 2.96974e+02 -7.44958e+01 Constr. rmsd 2.88715e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15399999 vol min/aver 0.299! load imb.: force 24.7% pme mesh/force 1.013 Step Time 15400000 30800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43810e+03 2.43685e+04 1.80227e+04 1.90160e+02 3.49167e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57717e+04 -1.93903e+03 -2.59277e+05 6.09794e+02 -1.44324e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55254e+04 -8.87984e+04 5.00096e+05 2.97204e+02 2.99957e+02 Constr. rmsd 2.84677e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15400999 vol min/aver 0.335! load imb.: force 11.6% pme mesh/force 1.094 Step Time 15401000 30802.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44276e+03 2.40353e+04 1.80761e+04 1.76770e+02 3.52887e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57418e+04 -2.56323e+03 -2.58696e+05 5.89623e+02 -1.44668e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57648e+04 -8.89030e+04 5.00025e+05 2.98485e+02 7.87241e+01 Constr. rmsd 2.90654e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15401999 vol min/aver 0.346! load imb.: force 19.0% pme mesh/force 1.007 Step Time 15402000 30804.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54572e+03 2.41911e+04 1.78223e+04 1.73257e+02 3.48830e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58734e+04 -2.61724e+03 -2.59280e+05 6.18265e+02 -1.45185e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50383e+04 -9.01465e+04 5.00220e+05 2.94596e+02 -4.19109e+01 Constr. rmsd 3.00763e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15402999 vol min/aver 0.340! load imb.: force 16.5% pme mesh/force 1.065 Step Time 15403000 30806.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53947e+03 2.44242e+04 1.78071e+04 2.23190e+02 3.46676e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56137e+04 -1.91008e+03 -2.59529e+05 5.75269e+02 -1.44790e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58012e+04 -8.89883e+04 5.00148e+05 2.98680e+02 2.60328e+02 Constr. rmsd 3.06381e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15403999 vol min/aver 0.362! load imb.: force 15.9% pme mesh/force 1.104 Step Time 15404000 30808.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49083e+03 2.41601e+04 1.80429e+04 2.15686e+02 3.49851e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59463e+04 -2.48102e+03 -2.58979e+05 6.43131e+02 -1.44463e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53907e+04 -8.90722e+04 5.00274e+05 2.96483e+02 1.39474e+02 Constr. rmsd 3.02962e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15404999 vol min/aver 0.345! load imb.: force 19.1% pme mesh/force 1.041 Step Time 15405000 30810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40465e+03 2.44886e+04 1.80502e+04 1.43607e+02 3.45409e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58445e+04 -2.25709e+03 -2.58933e+05 6.34416e+02 -1.44170e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60002e+04 -8.81696e+04 5.00056e+05 2.99745e+02 -9.32514e+01 Constr. rmsd 2.93199e-06 DD step 15405999 vol min/aver 0.348 load imb.: force 17.5% pme mesh/force 1.041 Step Time 15406000 30812.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45902e+03 2.43915e+04 1.79441e+04 1.69035e+02 3.47738e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58216e+04 -1.70763e+03 -2.59108e+05 5.68873e+02 -1.43984e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62075e+04 -8.77764e+04 5.00093e+05 3.00855e+02 4.13098e+02 Constr. rmsd 3.32631e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15406999 vol min/aver 0.326! load imb.: force 11.6% pme mesh/force 1.104 Step Time 15407000 30814.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39331e+03 2.41758e+04 1.78950e+04 1.66680e+02 3.41517e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58506e+04 -2.19942e+03 -2.59062e+05 6.30712e+02 -1.44734e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49944e+04 -8.97400e+04 5.00236e+05 2.94362e+02 4.23951e+01 Constr. rmsd 2.97030e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15407999 vol min/aver 0.305! load imb.: force 12.7% pme mesh/force 1.068 Step Time 15408000 30816.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26831e+03 2.39591e+04 1.78891e+04 1.77308e+02 3.51918e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58889e+04 -2.19708e+03 -2.59569e+05 6.20665e+02 -1.45444e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51213e+04 -9.03223e+04 5.00406e+05 2.95041e+02 2.85642e+02 Constr. rmsd 2.91629e-06 DD step 15408999 vol min/aver 0.287 load imb.: force 25.6% pme mesh/force 1.012 Step Time 15409000 30818.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42948e+03 2.42495e+04 1.80224e+04 1.82649e+02 3.54107e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60719e+04 -2.61041e+03 -2.58658e+05 5.96326e+02 -1.44175e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57384e+04 -8.84371e+04 5.00457e+05 2.98344e+02 4.42884e+02 Constr. rmsd 3.10930e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15409999 vol min/aver 0.329! load imb.: force 17.5% pme mesh/force 1.015 Step Time 15410000 30820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49901e+03 2.40761e+04 1.82296e+04 1.47443e+02 3.52630e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57728e+04 -2.40726e+03 -2.58242e+05 6.22228e+02 -1.43776e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56761e+04 -8.81000e+04 5.00430e+05 2.98011e+02 2.15306e+02 Constr. rmsd 3.00144e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15410999 vol min/aver 0.310! load imb.: force 10.3% pme mesh/force 1.113 Step Time 15411000 30822.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63423e+03 2.47593e+04 1.80585e+04 1.59803e+02 3.40393e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58698e+04 -2.57134e+03 -2.58089e+05 6.03860e+02 -1.43171e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58756e+04 -8.72956e+04 5.00348e+05 2.99078e+02 -5.57781e+01 Constr. rmsd 3.00921e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15411999 vol min/aver 0.352! load imb.: force 17.3% pme mesh/force 1.022 Step Time 15412000 30824.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52748e+03 2.44272e+04 1.79675e+04 1.93770e+02 3.50028e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60336e+04 -2.00949e+03 -2.59400e+05 6.29619e+02 -1.44130e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54653e+04 -8.86650e+04 5.00324e+05 2.96882e+02 3.46545e+02 Constr. rmsd 2.88315e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15412999 vol min/aver 0.328! load imb.: force 13.1% pme mesh/force 1.054 Step Time 15413000 30826.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44311e+03 2.42923e+04 1.80969e+04 2.02197e+02 3.58094e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60672e+04 -2.32844e+03 -2.58858e+05 6.33371e+02 -1.43870e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47580e+04 -8.91118e+04 5.00240e+05 2.93096e+02 -7.39325e+01 Constr. rmsd 2.98487e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15413999 vol min/aver 0.320! load imb.: force 25.1% pme mesh/force 0.983 Step Time 15414000 30828.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46901e+03 2.44015e+04 1.78201e+04 2.42404e+02 3.43959e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58388e+04 -2.46364e+03 -2.58766e+05 6.09900e+02 -1.44409e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57345e+04 -8.86742e+04 5.00375e+05 2.98323e+02 1.11085e+01 Constr. rmsd 3.07522e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15414999 vol min/aver 0.350! load imb.: force 14.0% pme mesh/force 1.045 Step Time 15415000 30830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63328e+03 2.48440e+04 1.79767e+04 1.70718e+02 3.46044e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57142e+04 -2.36450e+03 -2.58383e+05 5.93528e+02 -1.43354e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53002e+04 -8.80542e+04 5.00560e+05 2.95998e+02 1.91177e+02 Constr. rmsd 2.91815e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15415999 vol min/aver 0.338! load imb.: force 14.9% pme mesh/force 1.038 Step Time 15416000 30832.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61212e+03 2.44693e+04 1.81504e+04 1.52424e+02 3.62827e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59417e+04 -1.51034e+03 -2.59486e+05 6.02396e+02 -1.43440e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54999e+04 -8.79401e+04 5.00686e+05 2.97067e+02 3.38652e+02 Constr. rmsd 3.18446e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15416999 vol min/aver 0.333! load imb.: force 16.1% pme mesh/force 1.035 Step Time 15417000 30834.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48534e+03 2.47677e+04 1.78989e+04 1.59577e+02 3.57854e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60357e+04 -2.46234e+03 -2.58687e+05 5.81319e+02 -1.43643e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57285e+04 -8.79140e+04 5.00836e+05 2.98291e+02 3.99371e+02 Constr. rmsd 2.98368e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15417999 vol min/aver 0.355! load imb.: force 11.8% pme mesh/force 1.098 Step Time 15418000 30836.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60160e+03 2.43655e+04 1.81010e+04 1.72786e+02 3.60263e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57504e+04 -1.89731e+03 -2.58932e+05 6.10415e+02 -1.43625e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59298e+04 -8.76948e+04 5.00897e+05 2.99369e+02 3.34875e+02 Constr. rmsd 3.04689e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15418999 vol min/aver 0.333! load imb.: force 9.5% pme mesh/force 1.110 Step Time 15419000 30838.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48139e+03 2.45632e+04 1.80549e+04 1.70542e+02 3.35645e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56219e+04 -2.03918e+03 -2.58960e+05 6.69906e+02 -1.44080e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57360e+04 -8.83444e+04 5.00863e+05 2.98331e+02 3.65066e+02 Constr. rmsd 3.11791e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15419999 vol min/aver 0.299! load imb.: force 33.0% pme mesh/force 0.996 Step Time 15420000 30840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29199e+03 2.40024e+04 1.82893e+04 1.81314e+02 3.50517e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59910e+04 -2.79667e+03 -2.58607e+05 6.01963e+02 -1.44540e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54180e+04 -8.91223e+04 5.00838e+05 2.96629e+02 5.03683e+02 Constr. rmsd 2.97340e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15420999 vol min/aver 0.365! load imb.: force 12.9% pme mesh/force 1.063 Step Time 15421000 30842.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68404e+03 2.42793e+04 1.80270e+04 1.79525e+02 3.50606e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59208e+04 -2.58331e+03 -2.58676e+05 6.43229e+02 -1.44019e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54630e+04 -8.85559e+04 5.00796e+05 2.96870e+02 -1.75659e+00 Constr. rmsd 2.93211e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15421999 vol min/aver 0.332! load imb.: force 21.8% pme mesh/force 1.045 Step Time 15422000 30844.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55562e+03 2.39817e+04 1.80532e+04 1.88208e+02 3.48980e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58572e+04 -2.14160e+03 -2.58691e+05 6.06485e+02 -1.44100e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54729e+04 -8.86272e+04 5.00811e+05 2.96923e+02 7.72189e+01 Constr. rmsd 3.01489e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15422999 vol min/aver 0.319! load imb.: force 26.2% pme mesh/force 0.977 Step Time 15423000 30846.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68557e+03 2.42897e+04 1.81784e+04 2.06851e+02 3.42434e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58537e+04 -1.96143e+03 -2.59121e+05 6.03352e+02 -1.43840e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56574e+04 -8.81827e+04 5.00893e+05 2.97910e+02 2.40547e+02 Constr. rmsd 2.87735e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15423999 vol min/aver 0.345! load imb.: force 19.6% pme mesh/force 1.047 Step Time 15424000 30848.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42716e+03 2.44015e+04 1.79649e+04 1.56654e+02 3.40906e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57852e+04 -1.12723e+03 -2.59945e+05 5.83917e+02 -1.44343e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56409e+04 -8.87026e+04 5.00970e+05 2.97822e+02 2.65441e+02 Constr. rmsd 3.12234e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15424999 vol min/aver 0.352! load imb.: force 20.0% pme mesh/force 1.077 Step Time 15425000 30850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45564e+03 2.42273e+04 1.81568e+04 2.12358e+02 3.54430e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56393e+04 -2.23488e+03 -2.58776e+05 6.09215e+02 -1.44166e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51511e+04 -8.90151e+04 5.00948e+05 2.95201e+02 3.62465e+02 Constr. rmsd 2.93678e-06 DD step 15425999 vol min/aver 0.333 load imb.: force 12.4% pme mesh/force 1.119 Step Time 15426000 30852.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42464e+03 2.43868e+04 1.81119e+04 1.81569e+02 3.46712e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59455e+04 -2.02593e+03 -2.58692e+05 6.13762e+02 -1.43587e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57687e+04 -8.78184e+04 5.00966e+05 2.98506e+02 -7.47789e+01 Constr. rmsd 3.05206e-06 DD step 15426999 vol min/aver 0.327 load imb.: force 9.6% pme mesh/force 1.076 Step Time 15427000 30854.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38497e+03 2.45622e+04 1.81011e+04 2.00742e+02 3.45010e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58815e+04 -2.12325e+03 -2.59167e+05 6.11096e+02 -1.44098e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57870e+04 -8.83112e+04 5.00970e+05 2.98604e+02 2.92717e+01 Constr. rmsd 3.12524e-06 DD step 15427999 vol min/aver 0.339 load imb.: force 9.5% pme mesh/force 1.070 Step Time 15428000 30856.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43715e+03 2.41730e+04 1.81671e+04 2.01126e+02 3.55746e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58443e+04 -1.93406e+03 -2.59010e+05 6.29570e+02 -1.43935e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52154e+04 -8.87193e+04 5.00997e+05 2.95544e+02 1.19651e+02 Constr. rmsd 3.10105e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15428999 vol min/aver 0.326! load imb.: force 11.4% pme mesh/force 1.071 Step Time 15429000 30858.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42150e+03 2.42016e+04 1.79973e+04 2.02243e+02 3.44742e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56930e+04 -2.51245e+03 -2.59122e+05 6.08328e+02 -1.45063e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54189e+04 -8.96438e+04 5.01044e+05 2.96634e+02 1.20219e+02 Constr. rmsd 2.93937e-06 DD step 15429999 vol min/aver 0.315 load imb.: force 23.0% pme mesh/force 1.008 Step Time 15430000 30860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51879e+03 2.39061e+04 1.79196e+04 2.32573e+02 3.40042e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59974e+04 -1.93373e+03 -2.59732e+05 6.17819e+02 -1.45073e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52711e+04 -8.98022e+04 5.01184e+05 2.95843e+02 -5.64030e+02 Constr. rmsd 3.03636e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15430999 vol min/aver 0.335! load imb.: force 10.8% pme mesh/force 1.065 Step Time 15431000 30862.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44988e+03 2.43564e+04 1.80697e+04 1.91770e+02 3.59011e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60301e+04 -3.25390e+03 -2.57791e+05 6.08988e+02 -1.43747e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54761e+04 -8.82713e+04 5.01166e+05 2.96940e+02 -5.78017e+02 Constr. rmsd 3.00683e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15431999 vol min/aver 0.334! load imb.: force 11.3% pme mesh/force 1.075 Step Time 15432000 30864.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66256e+03 2.45020e+04 1.80742e+04 1.84116e+02 3.43952e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59428e+04 -2.60561e+03 -2.57632e+05 6.50266e+02 -1.42782e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56569e+04 -8.71254e+04 5.01292e+05 2.97908e+02 -3.65680e+02 Constr. rmsd 3.12790e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15432999 vol min/aver 0.325! load imb.: force 14.5% pme mesh/force 0.973 Step Time 15433000 30866.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27971e+03 2.47518e+04 1.80736e+04 2.18588e+02 3.65499e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57712e+04 -2.14292e+03 -2.57941e+05 5.95879e+02 -1.42738e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61895e+04 -8.65482e+04 5.01274e+05 3.00759e+02 1.05489e+03 Constr. rmsd 3.01632e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15433999 vol min/aver 0.373! load imb.: force 16.8% pme mesh/force 1.023 Step Time 15434000 30868.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60652e+03 2.46217e+04 1.81698e+04 1.81792e+02 3.43613e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58238e+04 -2.56233e+03 -2.58055e+05 6.32393e+02 -1.43146e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62308e+04 -8.69149e+04 5.01084e+05 3.00980e+02 -1.51662e+02 Constr. rmsd 3.08675e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15434999 vol min/aver 0.318! load imb.: force 21.9% pme mesh/force 1.022 Step Time 15435000 30870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49719e+03 2.44027e+04 1.82255e+04 2.10340e+02 3.51184e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60317e+04 -2.33564e+03 -2.58837e+05 6.04041e+02 -1.43689e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57108e+04 -8.79781e+04 5.01243e+05 2.98196e+02 -4.47194e+01 Constr. rmsd 3.06041e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15435999 vol min/aver 0.356! load imb.: force 17.1% pme mesh/force 1.059 Step Time 15436000 30872.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67467e+03 2.42437e+04 1.81113e+04 1.56755e+02 3.45853e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58968e+04 -1.71217e+03 -2.59358e+05 6.38058e+02 -1.43890e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56733e+04 -8.82171e+04 5.01361e+05 2.97996e+02 9.16565e+01 Constr. rmsd 2.93856e-06 DD step 15436999 vol min/aver 0.379 load imb.: force 15.1% pme mesh/force 1.084 Step Time 15437000 30874.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61229e+03 2.43383e+04 1.80088e+04 1.66204e+02 3.51793e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62060e+04 -2.22639e+03 -2.59260e+05 6.24706e+02 -1.44012e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57239e+04 -8.82884e+04 5.01332e+05 2.98266e+02 1.06213e+02 Constr. rmsd 2.94427e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15437999 vol min/aver 0.344! load imb.: force 19.5% pme mesh/force 1.010 Step Time 15438000 30876.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45827e+03 2.42765e+04 1.80209e+04 1.90491e+02 3.51971e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59180e+04 -1.83965e+03 -2.59305e+05 6.46971e+02 -1.44114e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53989e+04 -8.87150e+04 5.01276e+05 2.96527e+02 4.01173e+02 Constr. rmsd 3.05929e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15438999 vol min/aver 0.334! load imb.: force 18.7% pme mesh/force 1.031 Step Time 15439000 30878.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40724e+03 2.45779e+04 1.79908e+04 2.11039e+02 3.43965e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59434e+04 -2.44474e+03 -2.58713e+05 5.89472e+02 -1.43999e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53408e+04 -8.86578e+04 5.01397e+05 2.96216e+02 1.11485e+02 Constr. rmsd 3.07294e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15439999 vol min/aver 0.342! load imb.: force 27.1% pme mesh/force 0.974 Step Time 15440000 30880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56869e+03 2.42699e+04 1.79868e+04 2.06695e+02 3.45534e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58662e+04 -2.36555e+03 -2.59128e+05 5.80538e+02 -1.44559e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52842e+04 -8.92748e+04 5.01390e+05 2.95913e+02 -8.03567e+01 Constr. rmsd 3.00198e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15440999 vol min/aver 0.356! load imb.: force 18.2% pme mesh/force 1.096 Step Time 15441000 30882.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30821e+03 2.44916e+04 1.79985e+04 1.77252e+02 3.40655e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57700e+04 -1.74778e+03 -2.59277e+05 6.30333e+02 -1.44243e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53388e+04 -8.89039e+04 5.01391e+05 2.96205e+02 4.66039e+02 Constr. rmsd 2.98921e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15441999 vol min/aver 0.345! load imb.: force 12.1% pme mesh/force 1.116 Step Time 15442000 30884.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34447e+03 2.46355e+04 1.80465e+04 2.08234e+02 3.39916e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57009e+04 -2.24934e+03 -2.58649e+05 6.17856e+02 -1.43945e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43880e+04 -8.95572e+04 5.01524e+05 2.91116e+02 -1.23674e+02 Constr. rmsd 2.99172e-06 DD step 15442999 vol min/aver 0.331 load imb.: force 12.4% pme mesh/force 1.089 Step Time 15443000 30886.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64924e+03 2.40351e+04 1.80466e+04 1.94857e+02 3.44551e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59493e+04 -2.90733e+03 -2.59106e+05 6.50635e+02 -1.45042e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47719e+04 -9.02701e+04 5.01765e+05 2.93171e+02 -3.56004e+02 Constr. rmsd 2.97200e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15443999 vol min/aver 0.333! load imb.: force 14.0% pme mesh/force 1.042 Step Time 15444000 30888.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55858e+03 2.41081e+04 1.80877e+04 2.34837e+02 3.34461e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59313e+04 -2.80979e+03 -2.58734e+05 5.99604e+02 -1.44679e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54650e+04 -8.92140e+04 5.01845e+05 2.96881e+02 -7.96031e+01 Constr. rmsd 3.03099e-06 DD step 15444999 vol min/aver 0.328 load imb.: force 9.6% pme mesh/force 1.067 Step Time 15445000 30890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46267e+03 2.41772e+04 1.80309e+04 1.49545e+02 3.41278e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60178e+04 -2.06193e+03 -2.59169e+05 6.08842e+02 -1.44371e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53475e+04 -8.90238e+04 5.01849e+05 2.96251e+02 -1.76649e+02 Constr. rmsd 2.87319e-06 DD step 15445999 vol min/aver 0.307 load imb.: force 9.2% pme mesh/force 1.094 Step Time 15446000 30892.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41049e+03 2.41947e+04 1.78859e+04 1.76755e+02 3.43860e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58963e+04 -2.49003e+03 -2.58643e+05 6.37195e+02 -1.44493e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55394e+04 -8.89532e+04 5.01818e+05 2.97279e+02 9.15694e+01 Constr. rmsd 2.97960e-06 DD step 15446999 vol min/aver 0.303 load imb.: force 9.9% pme mesh/force 1.076 Step Time 15447000 30894.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36582e+03 2.43558e+04 1.78322e+04 1.89558e+02 3.42337e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61020e+04 -1.91879e+03 -2.59724e+05 6.75969e+02 -1.44699e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52599e+04 -8.94387e+04 5.01792e+05 2.95783e+02 1.19517e+02 Constr. rmsd 2.98556e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15447999 vol min/aver 0.307! load imb.: force 9.7% pme mesh/force 1.059 Step Time 15448000 30896.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48052e+03 2.45821e+04 1.78143e+04 1.69678e+02 3.55697e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63415e+04 -2.25217e+03 -2.59222e+05 6.32615e+02 -1.43896e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57396e+04 -8.81569e+04 5.01928e+05 2.98350e+02 7.90826e+01 Constr. rmsd 3.01042e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15448999 vol min/aver 0.301! load imb.: force 9.8% pme mesh/force 1.124 Step Time 15449000 30898.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41839e+03 2.45427e+04 1.79922e+04 1.92394e+02 3.47659e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60012e+04 -2.20370e+03 -2.59676e+05 6.26040e+02 -1.44630e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52184e+04 -8.94116e+04 5.01963e+05 2.95560e+02 2.07979e+02 Constr. rmsd 2.99618e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15449999 vol min/aver 0.276! load imb.: force 9.7% pme mesh/force 1.055 Step Time 15450000 30900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54588e+03 2.43274e+04 1.76684e+04 2.10402e+02 3.38087e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59840e+04 -1.94978e+03 -2.59892e+05 6.25383e+02 -1.45100e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54638e+04 -8.96359e+04 5.01950e+05 2.96874e+02 2.37186e+01 Constr. rmsd 2.98679e-06 DD step 15450999 vol min/aver 0.295 load imb.: force 7.7% pme mesh/force 1.103 Step Time 15451000 30902.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33192e+03 2.43951e+04 1.78101e+04 2.14767e+02 3.41163e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57260e+04 -2.55115e+03 -2.58974e+05 6.00405e+02 -1.45035e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48672e+04 -9.01681e+04 5.02126e+05 2.93681e+02 6.17270e+02 Constr. rmsd 2.96832e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15451999 vol min/aver 0.314! load imb.: force 8.7% pme mesh/force 1.068 Step Time 15452000 30904.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.73428e+03 2.40278e+04 1.80680e+04 1.81023e+02 3.42686e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59882e+04 -2.49251e+03 -2.59099e+05 6.27501e+02 -1.44538e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52194e+04 -8.93184e+04 5.02233e+05 2.95566e+02 -3.00946e+02 Constr. rmsd 2.94327e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15452999 vol min/aver 0.300! load imb.: force 10.3% pme mesh/force 1.108 Step Time 15453000 30906.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64698e+03 2.40744e+04 1.80074e+04 1.78873e+02 3.50543e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62014e+04 -2.24308e+03 -2.59530e+05 6.17097e+02 -1.44542e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52122e+04 -8.93294e+04 5.02235e+05 2.95527e+02 3.95969e+02 Constr. rmsd 2.99863e-06 DD step 15453999 vol min/aver 0.307 load imb.: force 12.6% pme mesh/force 1.102 Step Time 15454000 30908.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42280e+03 2.41652e+04 1.79427e+04 1.86095e+02 3.48304e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62157e+04 -2.32291e+03 -2.59576e+05 6.15104e+02 -1.44868e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54033e+04 -8.94646e+04 5.02105e+05 2.96550e+02 5.06686e+01 Constr. rmsd 2.98852e-06 DD step 15454999 vol min/aver 0.315 load imb.: force 11.6% pme mesh/force 1.128 Step Time 15455000 30910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41722e+03 2.46520e+04 1.81353e+04 1.96482e+02 3.48200e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57669e+04 -2.42600e+03 -2.58714e+05 6.09303e+02 -1.43881e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60129e+04 -8.78678e+04 5.02094e+05 2.99813e+02 -1.01080e+02 Constr. rmsd 3.03061e-06 DD step 15455999 vol min/aver 0.325 load imb.: force 9.5% pme mesh/force 1.127 Step Time 15456000 30912.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57083e+03 2.41755e+04 1.79319e+04 1.61633e+02 3.45867e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58236e+04 -2.29519e+03 -2.58762e+05 6.64679e+02 -1.44271e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55237e+04 -8.87472e+04 5.02300e+05 2.97195e+02 1.41753e+02 Constr. rmsd 3.24446e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15456999 vol min/aver 0.294! load imb.: force 10.2% pme mesh/force 1.132 Step Time 15457000 30914.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34428e+03 2.43959e+04 1.80349e+04 1.98023e+02 3.42658e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58114e+04 -2.41647e+03 -2.58740e+05 6.45653e+02 -1.44299e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57778e+04 -8.85216e+04 5.02269e+05 2.98555e+02 3.72165e+02 Constr. rmsd 3.17809e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15457999 vol min/aver 0.315! load imb.: force 7.3% pme mesh/force 1.107 Step Time 15458000 30916.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60605e+03 2.42984e+04 1.79934e+04 1.66083e+02 3.48125e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60722e+04 -2.33816e+03 -2.58956e+05 6.27908e+02 -1.44048e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57645e+04 -8.82839e+04 5.02249e+05 2.98484e+02 -3.07214e+02 Constr. rmsd 2.93386e-06 DD step 15458999 vol min/aver 0.313 load imb.: force 11.0% pme mesh/force 1.109 Step Time 15459000 30918.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52956e+03 2.41463e+04 1.82158e+04 1.94360e+02 3.58374e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57558e+04 -2.77428e+03 -2.58568e+05 6.37141e+02 -1.44280e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48029e+04 -8.94767e+04 5.02244e+05 2.93337e+02 1.87088e+02 Constr. rmsd 3.02935e-06 DD step 15459999 vol min/aver 0.334 load imb.: force 8.2% pme mesh/force 1.144 Step Time 15460000 30920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57816e+03 2.41490e+04 1.79535e+04 1.41197e+02 3.46708e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58886e+04 -2.51651e+03 -2.58966e+05 6.25451e+02 -1.44679e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53462e+04 -8.93328e+04 5.02234e+05 2.96245e+02 6.64681e+01 Constr. rmsd 2.96588e-06 DD step 15460999 vol min/aver 0.333 load imb.: force 12.8% pme mesh/force 1.104 Step Time 15461000 30922.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44088e+03 2.40934e+04 1.80707e+04 1.75158e+02 3.41997e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58435e+04 -2.62799e+03 -2.58400e+05 6.02601e+02 -1.44382e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50360e+04 -8.93458e+04 5.02154e+05 2.94585e+02 -7.04993e+02 Constr. rmsd 3.02496e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15461999 vol min/aver 0.301! load imb.: force 10.8% pme mesh/force 1.075 Step Time 15462000 30924.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34322e+03 2.42722e+04 1.79801e+04 1.76641e+02 3.42098e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59624e+04 -2.54481e+03 -2.58726e+05 6.23657e+02 -1.44492e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52359e+04 -8.92559e+04 5.02274e+05 2.95654e+02 -1.13044e+02 Constr. rmsd 3.08320e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15462999 vol min/aver 0.301! load imb.: force 9.2% pme mesh/force 1.095 Step Time 15463000 30926.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29121e+03 2.40698e+04 1.79176e+04 2.06843e+02 3.34930e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60212e+04 -2.18932e+03 -2.58867e+05 6.26446e+02 -1.44574e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47462e+04 -8.98278e+04 5.02344e+05 2.93033e+02 4.81894e+02 Constr. rmsd 3.04474e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15463999 vol min/aver 0.304! load imb.: force 8.6% pme mesh/force 1.107 Step Time 15464000 30928.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52884e+03 2.44617e+04 1.80887e+04 2.12747e+02 3.41912e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57831e+04 -2.83032e+03 -2.58199e+05 6.13402e+02 -1.43921e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56486e+04 -8.82727e+04 5.02463e+05 2.97863e+02 -3.06922e+01 Constr. rmsd 3.07300e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15464999 vol min/aver 0.297! load imb.: force 13.6% pme mesh/force 1.117 Step Time 15465000 30930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60841e+03 2.43789e+04 1.80921e+04 1.96828e+02 3.52478e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59056e+04 -2.73502e+03 -2.59022e+05 6.08091e+02 -1.44442e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52319e+04 -8.92101e+04 5.02505e+05 2.95633e+02 -1.36424e+02 Constr. rmsd 2.98822e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15465999 vol min/aver 0.318! load imb.: force 9.2% pme mesh/force 1.093 Step Time 15466000 30932.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47669e+03 2.46970e+04 1.80043e+04 2.38926e+02 3.39366e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55904e+04 -2.91323e+03 -2.58196e+05 6.69094e+02 -1.44039e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58010e+04 -8.82378e+04 5.02562e+05 2.98679e+02 -3.40175e+02 Constr. rmsd 3.15781e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15466999 vol min/aver 0.318! load imb.: force 10.2% pme mesh/force 1.103 Step Time 15467000 30934.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61139e+03 2.44017e+04 1.78838e+04 1.81585e+02 3.37874e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57678e+04 -2.52172e+03 -2.58085e+05 6.29045e+02 -1.43753e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60784e+04 -8.76744e+04 5.02467e+05 3.00164e+02 -3.95874e+02 Constr. rmsd 3.10716e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15467999 vol min/aver 0.324! load imb.: force 7.2% pme mesh/force 1.092 Step Time 15468000 30936.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37509e+03 2.48441e+04 1.78928e+04 2.00845e+02 3.41089e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57462e+04 -2.53925e+03 -2.58545e+05 6.04626e+02 -1.44010e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59468e+04 -8.80633e+04 5.02591e+05 2.99459e+02 -3.24010e+02 Constr. rmsd 2.99501e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15468999 vol min/aver 0.312! load imb.: force 7.9% pme mesh/force 1.121 Step Time 15469000 30938.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43397e+03 2.45739e+04 1.78987e+04 1.71552e+02 3.45597e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61289e+04 -2.63723e+03 -2.58690e+05 6.43513e+02 -1.44021e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49368e+04 -8.90837e+04 5.02710e+05 2.94054e+02 4.45844e+02 Constr. rmsd 2.80379e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15469999 vol min/aver 0.326! load imb.: force 7.9% pme mesh/force 1.115 Step Time 15470000 30940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40960e+03 2.44995e+04 1.79608e+04 1.72799e+02 3.29213e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57393e+04 -2.68158e+03 -2.58261e+05 6.60329e+02 -1.44208e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56834e+04 -8.85247e+04 5.02604e+05 2.98050e+02 -5.98117e+02 Constr. rmsd 3.09502e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15470999 vol min/aver 0.293! load imb.: force 8.4% pme mesh/force 1.097 Step Time 15471000 30942.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58048e+03 2.41771e+04 1.79983e+04 2.00520e+02 3.56315e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59664e+04 -2.57771e+03 -2.58527e+05 6.12047e+02 -1.44007e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50278e+04 -8.89790e+04 5.02729e+05 2.94540e+02 1.26524e+01 Constr. rmsd 3.09328e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15471999 vol min/aver 0.316! load imb.: force 10.0% pme mesh/force 1.085 Step Time 15472000 30944.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54889e+03 2.41638e+04 1.80074e+04 1.73668e+02 3.48350e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60748e+04 -2.23513e+03 -2.58928e+05 5.96387e+02 -1.44114e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51915e+04 -8.89229e+04 5.02714e+05 2.95417e+02 1.40209e+01 Constr. rmsd 3.01172e-06 DD step 15472999 vol min/aver 0.304 load imb.: force 9.7% pme mesh/force 1.108 Step Time 15473000 30946.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66709e+03 2.42978e+04 1.79823e+04 2.15660e+02 3.31276e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60127e+04 -2.90148e+03 -2.58170e+05 6.17790e+02 -1.43965e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51863e+04 -8.87786e+04 5.02812e+05 2.95389e+02 -4.03665e+02 Constr. rmsd 3.03556e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15473999 vol min/aver 0.298! load imb.: force 11.4% pme mesh/force 1.119 Step Time 15474000 30948.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33329e+03 2.40122e+04 1.79338e+04 2.04939e+02 3.42776e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61110e+04 -2.51313e+03 -2.58999e+05 5.89352e+02 -1.44900e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53020e+04 -8.95981e+04 5.02975e+05 2.96008e+02 -4.24933e+02 Constr. rmsd 2.94303e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15474999 vol min/aver 0.294! load imb.: force 7.6% pme mesh/force 1.091 Step Time 15475000 30950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55740e+03 2.44241e+04 1.78710e+04 2.20243e+02 3.41344e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60901e+04 -3.01147e+03 -2.58160e+05 6.19990e+02 -1.43975e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57662e+04 -8.82092e+04 5.03048e+05 2.98492e+02 5.82809e+01 Constr. rmsd 2.98455e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15475999 vol min/aver 0.314! load imb.: force 11.4% pme mesh/force 1.049 Step Time 15476000 30952.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49654e+03 2.45732e+04 1.79754e+04 1.94071e+02 3.56516e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57665e+04 -1.88809e+03 -2.59491e+05 6.08953e+02 -1.44200e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48448e+04 -8.93548e+04 5.03183e+05 2.93561e+02 4.80199e+02 Constr. rmsd 2.95709e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15476999 vol min/aver 0.311! load imb.: force 7.7% pme mesh/force 1.144 Step Time 15477000 30954.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55709e+03 2.43737e+04 1.79106e+04 1.82110e+02 3.40931e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58088e+04 -1.90888e+03 -2.59570e+05 6.40575e+02 -1.44597e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54120e+04 -8.91851e+04 5.03047e+05 2.96597e+02 3.20153e+02 Constr. rmsd 3.11245e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15477999 vol min/aver 0.328! load imb.: force 10.0% pme mesh/force 1.108 Step Time 15478000 30956.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35506e+03 2.47816e+04 1.78950e+04 1.98027e+02 3.33216e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56520e+04 -2.90689e+03 -2.58408e+05 6.09712e+02 -1.44491e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47919e+04 -8.96990e+04 5.03305e+05 2.93278e+02 -2.22703e+02 Constr. rmsd 3.08280e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15478999 vol min/aver 0.314! load imb.: force 9.6% pme mesh/force 1.142 Step Time 15479000 30958.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28168e+03 2.44960e+04 1.77607e+04 1.76668e+02 3.38745e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57570e+04 -2.41624e+03 -2.59695e+05 6.02932e+02 -1.45649e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45339e+04 -9.11148e+04 5.03247e+05 2.91897e+02 -3.83532e+02 Constr. rmsd 2.90822e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15479999 vol min/aver 0.298! load imb.: force 12.5% pme mesh/force 1.114 Step Time 15480000 30960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60450e+03 2.42640e+04 1.79532e+04 1.83966e+02 3.48013e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57495e+04 -2.22018e+03 -2.59248e+05 6.06618e+02 -1.44626e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50665e+04 -8.95600e+04 5.03228e+05 2.94747e+02 -5.41394e+01 Constr. rmsd 2.89979e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15480999 vol min/aver 0.320! load imb.: force 9.7% pme mesh/force 1.077 Step Time 15481000 30962.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39411e+03 2.38446e+04 1.78738e+04 1.81408e+02 3.38787e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58927e+04 -2.41163e+03 -2.59293e+05 6.16004e+02 -1.45515e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54246e+04 -9.00900e+04 5.03148e+05 2.96664e+02 -3.49643e+02 Constr. rmsd 3.03378e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15481999 vol min/aver 0.320! load imb.: force 9.7% pme mesh/force 1.164 Step Time 15482000 30964.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30167e+03 2.43813e+04 1.79865e+04 1.92578e+02 3.48060e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59305e+04 -2.75690e+03 -2.58746e+05 6.69358e+02 -1.44560e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50889e+04 -8.94712e+04 5.03346e+05 2.94867e+02 2.56436e+02 Constr. rmsd 2.99800e-06 DD step 15482999 vol min/aver 0.316 load imb.: force 10.9% pme mesh/force 1.090 Step Time 15483000 30966.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39148e+03 2.42653e+04 1.80927e+04 1.56276e+02 3.48664e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59654e+04 -1.33377e+03 -2.60874e+05 6.28615e+02 -1.45221e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48900e+04 -9.03309e+04 5.03436e+05 2.93803e+02 4.72741e+02 Constr. rmsd 3.01174e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15483999 vol min/aver 0.313! load imb.: force 9.3% pme mesh/force 1.117 Step Time 15484000 30968.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56985e+03 2.41769e+04 1.78556e+04 1.78602e+02 3.30706e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59683e+04 -2.76438e+03 -2.58733e+05 6.30987e+02 -1.44810e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45145e+04 -9.02955e+04 5.03284e+05 2.91793e+02 -4.20026e+02 Constr. rmsd 3.09109e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15484999 vol min/aver 0.322! load imb.: force 9.3% pme mesh/force 1.109 Step Time 15485000 30970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37602e+03 2.46477e+04 1.80900e+04 2.15256e+02 3.48387e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55080e+04 -1.98439e+03 -2.59796e+05 6.11522e+02 -1.44849e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50136e+04 -8.98349e+04 5.03375e+05 2.94464e+02 1.23604e+02 Constr. rmsd 2.98428e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15485999 vol min/aver 0.320! load imb.: force 14.8% pme mesh/force 1.083 Step Time 15486000 30972.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50571e+03 2.41045e+04 1.79841e+04 2.16408e+02 3.62831e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61162e+04 -2.03224e+03 -2.59813e+05 6.37443e+02 -1.44653e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57460e+04 -8.89067e+04 5.03294e+05 2.98384e+02 2.20584e+02 Constr. rmsd 3.11012e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15486999 vol min/aver 0.328! load imb.: force 11.7% pme mesh/force 1.113 Step Time 15487000 30974.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44137e+03 2.43089e+04 1.78879e+04 1.69579e+02 3.44421e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60086e+04 -2.90204e+03 -2.58734e+05 6.43642e+02 -1.44732e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49938e+04 -8.97384e+04 5.03286e+05 2.94358e+02 2.66714e+01 Constr. rmsd 2.92531e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15487999 vol min/aver 0.329! load imb.: force 11.2% pme mesh/force 1.076 Step Time 15488000 30976.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66819e+03 2.41745e+04 1.81539e+04 1.81376e+02 3.40711e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57969e+04 -3.08132e+03 -2.58416e+05 6.54218e+02 -1.44462e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48783e+04 -8.95832e+04 5.03500e+05 2.93740e+02 -2.10122e+02 Constr. rmsd 2.90215e-06 DD step 15488999 vol min/aver 0.324 load imb.: force 10.4% pme mesh/force 1.090 Step Time 15489000 30978.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64091e+03 2.43022e+04 1.80235e+04 1.91797e+02 3.41496e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58767e+04 -2.85079e+03 -2.58680e+05 5.69591e+02 -1.44511e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56827e+04 -8.88285e+04 5.03549e+05 2.98046e+02 -3.62285e+02 Constr. rmsd 3.06356e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15489999 vol min/aver 0.335! load imb.: force 12.0% pme mesh/force 1.085 Step Time 15490000 30980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44266e+03 2.44785e+04 1.80838e+04 1.73223e+02 3.36261e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60409e+04 -2.42392e+03 -2.59169e+05 5.81891e+02 -1.44429e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51244e+04 -8.93051e+04 5.03581e+05 2.95057e+02 -1.86318e+02 Constr. rmsd 3.01111e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15490999 vol min/aver 0.321! load imb.: force 9.9% pme mesh/force 1.079 Step Time 15491000 30982.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46730e+03 2.44461e+04 1.80389e+04 1.88308e+02 3.51017e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61572e+04 -2.20242e+03 -2.58979e+05 5.85128e+02 -1.43789e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55665e+04 -8.82222e+04 5.03514e+05 2.97424e+02 6.93222e+02 Constr. rmsd 3.03389e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15491999 vol min/aver 0.339! load imb.: force 10.9% pme mesh/force 1.091 Step Time 15492000 30984.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69290e+03 2.45593e+04 1.79343e+04 1.45415e+02 3.33982e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58504e+04 -2.03219e+03 -2.59287e+05 6.09200e+02 -1.44188e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51577e+04 -8.90300e+04 5.03715e+05 2.95236e+02 -4.68990e+01 Constr. rmsd 3.07848e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15492999 vol min/aver 0.315! load imb.: force 14.0% pme mesh/force 1.083 Step Time 15493000 30986.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48429e+03 2.43780e+04 1.80971e+04 2.19859e+02 3.49212e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59102e+04 -2.61219e+03 -2.58841e+05 6.08952e+02 -1.44263e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48247e+04 -8.94379e+04 5.03808e+05 2.93454e+02 3.75032e+02 Constr. rmsd 2.86999e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15493999 vol min/aver 0.300! load imb.: force 12.5% pme mesh/force 1.088 Step Time 15494000 30988.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52700e+03 2.45518e+04 1.78791e+04 2.20369e+02 3.37658e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60652e+04 -2.62091e+03 -2.58587e+05 6.36134e+02 -1.43951e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54313e+04 -8.85199e+04 5.03891e+05 2.96700e+02 6.97961e+01 Constr. rmsd 2.97070e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15494999 vol min/aver 0.325! load imb.: force 11.0% pme mesh/force 1.042 Step Time 15495000 30990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45507e+03 2.44126e+04 1.79419e+04 1.69172e+02 3.54316e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61552e+04 -2.54398e+03 -2.58922e+05 5.96514e+02 -1.44192e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54942e+04 -8.86977e+04 5.03906e+05 2.97037e+02 5.63219e+02 Constr. rmsd 2.98829e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15495999 vol min/aver 0.321! load imb.: force 10.0% pme mesh/force 1.041 Step Time 15496000 30992.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56515e+03 2.46745e+04 1.79847e+04 1.82699e+02 3.45927e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60032e+04 -2.78277e+03 -2.58457e+05 6.14327e+02 -1.43756e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55380e+04 -8.82179e+04 5.03848e+05 2.97271e+02 -2.20830e+02 Constr. rmsd 3.02236e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15496999 vol min/aver 0.337! load imb.: force 11.7% pme mesh/force 1.107 Step Time 15497000 30994.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50322e+03 2.46725e+04 1.80421e+04 1.57767e+02 3.50740e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59312e+04 -3.01839e+03 -2.58505e+05 6.24577e+02 -1.44084e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59833e+04 -8.81011e+04 5.03927e+05 2.99655e+02 1.71902e+02 Constr. rmsd 3.11647e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15497999 vol min/aver 0.328! load imb.: force 10.8% pme mesh/force 1.097 Step Time 15498000 30996.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66581e+03 2.40137e+04 1.81381e+04 1.80327e+02 3.49905e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59186e+04 -2.45763e+03 -2.58777e+05 5.92670e+02 -1.44226e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60377e+04 -8.81882e+04 5.03809e+05 2.99946e+02 2.25604e+02 Constr. rmsd 3.15821e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15498999 vol min/aver 0.326! load imb.: force 10.5% pme mesh/force 1.084 Step Time 15499000 30998.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46108e+03 2.47398e+04 1.80025e+04 1.76376e+02 3.33631e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59141e+04 -2.68610e+03 -2.58151e+05 6.46995e+02 -1.43560e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48477e+04 -8.87127e+04 5.03757e+05 2.93576e+02 -5.72766e+02 Constr. rmsd 2.98614e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15499999 vol min/aver 0.322! load imb.: force 10.4% pme mesh/force 1.052 Step Time 15500000 31000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57468e+03 2.43584e+04 1.79893e+04 2.17009e+02 3.33190e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59802e+04 -2.97790e+03 -2.58432e+05 6.15933e+02 -1.44342e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58915e+04 -8.84509e+04 5.03926e+05 2.99163e+02 -4.71534e+02 Constr. rmsd 3.01507e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15500999 vol min/aver 0.333! load imb.: force 12.4% pme mesh/force 1.088 Step Time 15501000 31002.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53042e+03 2.44704e+04 1.81227e+04 1.77769e+02 3.43182e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57417e+04 -2.69610e+03 -2.58687e+05 6.35069e+02 -1.44274e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49844e+04 -8.92892e+04 5.04201e+05 2.94308e+02 -7.73716e+01 Constr. rmsd 3.00399e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15501999 vol min/aver 0.329! load imb.: force 11.4% pme mesh/force 1.060 Step Time 15502000 31004.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40329e+03 2.42089e+04 1.80624e+04 1.99324e+02 3.39696e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59848e+04 -2.69228e+03 -2.59932e+05 5.73222e+02 -1.45795e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57690e+04 -9.00262e+04 5.04164e+05 2.98508e+02 -2.36020e+02 Constr. rmsd 3.10693e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15502999 vol min/aver 0.317! load imb.: force 9.1% pme mesh/force 1.063 Step Time 15503000 31006.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38446e+03 2.39316e+04 1.80164e+04 1.93313e+02 3.48754e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57262e+04 -2.76817e+03 -2.59277e+05 6.36978e+02 -1.45669e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50038e+04 -9.06647e+04 5.04173e+05 2.94412e+02 2.41139e+02 Constr. rmsd 2.95769e-06 DD step 15503999 vol min/aver 0.310 load imb.: force 8.4% pme mesh/force 1.054 Step Time 15504000 31008.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36041e+03 2.45300e+04 1.81223e+04 1.87650e+02 3.52411e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57503e+04 -2.57816e+03 -2.58900e+05 6.13421e+02 -1.44390e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47788e+04 -8.96109e+04 5.04399e+05 2.93207e+02 4.41605e+02 Constr. rmsd 2.89875e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15504999 vol min/aver 0.319! load imb.: force 11.6% pme mesh/force 1.082 Step Time 15505000 31010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53718e+03 2.43306e+04 1.81357e+04 1.48969e+02 3.40781e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55643e+04 -2.17344e+03 -2.59184e+05 6.19309e+02 -1.44614e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53375e+04 -8.92763e+04 5.04260e+05 2.96198e+02 8.87901e+01 Constr. rmsd 3.04461e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15505999 vol min/aver 0.342! load imb.: force 11.4% pme mesh/force 1.120 Step Time 15506000 31012.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59105e+03 2.41740e+04 1.81312e+04 1.68869e+02 3.41587e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58698e+04 -2.13924e+03 -2.59103e+05 6.18526e+02 -1.44273e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48742e+04 -8.93989e+04 5.04182e+05 2.93718e+02 -1.26427e+02 Constr. rmsd 2.96869e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15506999 vol min/aver 0.313! load imb.: force 21.9% pme mesh/force 1.018 Step Time 15507000 31014.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46878e+03 2.45181e+04 1.80814e+04 1.71314e+02 3.48432e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57480e+04 -2.31139e+03 -2.59226e+05 6.33290e+02 -1.44432e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58369e+04 -8.85950e+04 5.04370e+05 2.98871e+02 -3.37670e+01 Constr. rmsd 2.97489e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15507999 vol min/aver 0.314! load imb.: force 10.9% pme mesh/force 1.110 Step Time 15508000 31016.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57833e+03 2.44441e+04 1.80388e+04 1.76406e+02 3.43853e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57226e+04 -2.76666e+03 -2.58479e+05 6.10914e+02 -1.44236e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52531e+04 -8.89824e+04 5.04344e+05 2.95746e+02 -3.98168e+02 Constr. rmsd 3.06872e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15508999 vol min/aver 0.317! load imb.: force 10.9% pme mesh/force 1.068 Step Time 15509000 31018.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33555e+03 2.45173e+04 1.81561e+04 1.75102e+02 3.47960e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58056e+04 -2.47330e+03 -2.58276e+05 6.15035e+02 -1.43665e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46386e+04 -8.90265e+04 5.04236e+05 2.92457e+02 -4.39512e+02 Constr. rmsd 3.00406e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15509999 vol min/aver 0.309! load imb.: force 13.4% pme mesh/force 1.115 Step Time 15510000 31020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37296e+03 2.43409e+04 1.81791e+04 2.45072e+02 3.49572e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54859e+04 -2.24840e+03 -2.58819e+05 5.99551e+02 -1.44348e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45036e+04 -8.98443e+04 5.04388e+05 2.91735e+02 -1.83131e+02 Constr. rmsd 2.90523e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15510999 vol min/aver 0.305! load imb.: force 11.5% pme mesh/force 1.114 Step Time 15511000 31022.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42836e+03 2.41094e+04 1.80939e+04 2.09021e+02 3.48050e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56248e+04 -2.24279e+03 -2.59136e+05 6.16563e+02 -1.44817e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44451e+04 -9.03716e+04 5.04481e+05 2.91421e+02 3.58422e+02 Constr. rmsd 2.96013e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15511999 vol min/aver 0.302! load imb.: force 8.8% pme mesh/force 1.113 Step Time 15512000 31024.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51492e+03 2.43576e+04 1.80041e+04 1.93339e+02 3.43174e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55538e+04 -2.20219e+03 -2.59322e+05 5.93983e+02 -1.44875e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55661e+04 -8.93084e+04 5.04549e+05 2.97422e+02 9.74564e+01 Constr. rmsd 3.03061e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15512999 vol min/aver 0.299! load imb.: force 10.5% pme mesh/force 1.134 Step Time 15513000 31026.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35970e+03 2.45051e+04 1.81904e+04 1.86299e+02 3.39617e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56538e+04 -2.41143e+03 -2.59259e+05 6.19199e+02 -1.44760e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51502e+04 -8.96098e+04 5.04683e+05 2.95195e+02 2.74947e+02 Constr. rmsd 3.09799e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15513999 vol min/aver 0.309! load imb.: force 11.5% pme mesh/force 1.132 Step Time 15514000 31028.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43429e+03 2.38416e+04 1.80658e+04 1.69419e+02 3.43722e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55021e+04 -2.14560e+03 -2.59648e+05 6.13849e+02 -1.45729e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56912e+04 -9.00382e+04 5.04755e+05 2.98091e+02 4.02780e+02 Constr. rmsd 3.02207e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15514999 vol min/aver 0.311! load imb.: force 11.3% pme mesh/force 1.111 Step Time 15515000 31030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48377e+03 2.41937e+04 1.81584e+04 1.81593e+02 3.50871e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55382e+04 -3.29414e+03 -2.58891e+05 6.63724e+02 -1.45457e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49547e+04 -9.05020e+04 5.04761e+05 2.94149e+02 -4.31133e+01 Constr. rmsd 2.94289e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15515999 vol min/aver 0.320! load imb.: force 9.2% pme mesh/force 1.089 Step Time 15516000 31032.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64258e+03 2.43364e+04 1.81034e+04 1.87320e+02 3.44093e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56592e+04 -3.09986e+03 -2.58558e+05 6.02036e+02 -1.44686e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48125e+04 -8.98733e+04 5.04741e+05 2.93388e+02 -3.28666e+02 Constr. rmsd 3.00379e-06 DD step 15516999 vol min/aver 0.318 load imb.: force 8.9% pme mesh/force 1.158 Step Time 15517000 31034.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36507e+03 2.44647e+04 1.80564e+04 1.84405e+02 3.42816e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55596e+04 -2.36597e+03 -2.59227e+05 5.97116e+02 -1.44937e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49666e+04 -8.99709e+04 5.04760e+05 2.94213e+02 3.40567e+02 Constr. rmsd 2.99585e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15517999 vol min/aver 0.325! load imb.: force 10.9% pme mesh/force 1.082 Step Time 15518000 31036.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48883e+03 2.38817e+04 1.81581e+04 1.39925e+02 3.40674e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57526e+04 -2.56373e+03 -2.59344e+05 5.93352e+02 -1.45487e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53934e+04 -9.00931e+04 5.04563e+05 2.96497e+02 -5.04354e+02 Constr. rmsd 3.09093e-06 DD step 15518999 vol min/aver 0.307 load imb.: force 9.7% pme mesh/force 1.097 Step Time 15519000 31038.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42959e+03 2.45139e+04 1.79905e+04 1.82589e+02 3.44138e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55037e+04 -2.59533e+03 -2.58845e+05 6.15398e+02 -1.44763e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46312e+04 -9.01317e+04 5.04755e+05 2.92418e+02 -3.92898e+02 Constr. rmsd 3.01454e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15519999 vol min/aver 0.324! load imb.: force 10.2% pme mesh/force 1.108 Step Time 15520000 31040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35052e+03 2.41250e+04 1.79494e+04 1.97446e+02 3.45317e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55214e+04 -1.56342e+03 -2.59663e+05 6.42435e+02 -1.44987e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56079e+04 -8.93792e+04 5.04821e+05 2.97645e+02 3.48601e+02 Constr. rmsd 3.08752e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15520999 vol min/aver 0.311! load imb.: force 12.1% pme mesh/force 1.078 Step Time 15521000 31042.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53292e+03 2.42717e+04 1.80859e+04 1.90493e+02 3.46538e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56047e+04 -3.00494e+03 -2.57895e+05 6.26946e+02 -1.44121e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52661e+04 -8.88553e+04 5.04825e+05 2.95816e+02 6.87515e+01 Constr. rmsd 3.02889e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15521999 vol min/aver 0.311! load imb.: force 9.9% pme mesh/force 1.131 Step Time 15522000 31044.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67098e+03 2.42738e+04 1.81470e+04 2.12574e+02 3.38031e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53838e+04 -2.72836e+03 -2.58515e+05 6.10725e+02 -1.44564e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50743e+04 -8.94893e+04 5.04816e+05 2.94789e+02 2.74540e+01 Constr. rmsd 3.03987e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15522999 vol min/aver 0.302! load imb.: force 8.6% pme mesh/force 1.108 Step Time 15523000 31046.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38832e+03 2.47280e+04 1.81643e+04 1.74576e+02 3.38592e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56326e+04 -2.92099e+03 -2.57774e+05 5.87031e+02 -1.43634e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54961e+04 -8.81382e+04 5.04824e+05 2.97047e+02 -1.64382e+02 Constr. rmsd 3.07816e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15523999 vol min/aver 0.318! load imb.: force 12.1% pme mesh/force 1.083 Step Time 15524000 31048.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43934e+03 2.44264e+04 1.80756e+04 1.81524e+02 3.59298e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56856e+04 -2.38059e+03 -2.58192e+05 6.73471e+02 -1.43498e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53361e+04 -8.81618e+04 5.04818e+05 2.96190e+02 4.72193e+02 Constr. rmsd 2.90186e-06 DD step 15524999 vol min/aver 0.322 load imb.: force 9.4% pme mesh/force 1.101 Step Time 15525000 31050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33968e+03 2.43528e+04 1.79545e+04 1.91578e+02 3.41540e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57669e+04 -2.15223e+03 -2.58701e+05 6.06365e+02 -1.44226e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49833e+04 -8.92426e+04 5.04949e+05 2.94302e+02 4.16415e+02 Constr. rmsd 2.98364e-06 DD step 15525999 vol min/aver 0.317 load imb.: force 10.3% pme mesh/force 1.121 Step Time 15526000 31052.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37872e+03 2.43449e+04 1.79690e+04 1.75218e+02 3.47424e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60358e+04 -1.23894e+03 -2.60193e+05 6.54117e+02 -1.44400e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50129e+04 -8.93870e+04 5.04946e+05 2.94461e+02 2.29342e+01 Constr. rmsd 2.90372e-06 DD step 15526999 vol min/aver 0.310 load imb.: force 9.3% pme mesh/force 1.077 Step Time 15527000 31054.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50138e+03 2.43810e+04 1.81077e+04 2.14266e+02 3.49092e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57211e+04 -2.41192e+03 -2.58930e+05 6.20325e+02 -1.44305e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53321e+04 -8.89734e+04 5.04949e+05 2.96169e+02 -2.32429e+01 Constr. rmsd 3.01122e-06 DD step 15527999 vol min/aver 0.339 load imb.: force 10.0% pme mesh/force 1.128 Step Time 15528000 31056.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51986e+03 2.41369e+04 1.78825e+04 2.06500e+02 3.38992e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56651e+04 -2.59060e+03 -2.59293e+05 5.94077e+02 -1.45489e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48199e+04 -9.06686e+04 5.05053e+05 2.93428e+02 -3.43539e+02 Constr. rmsd 3.03761e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15528999 vol min/aver 0.359! load imb.: force 19.5% pme mesh/force 1.041 Step Time 15529000 31058.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40866e+03 2.39346e+04 1.81785e+04 1.66679e+02 3.48479e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55641e+04 -2.49099e+03 -2.58859e+05 6.25877e+02 -1.44987e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45778e+04 -9.04087e+04 5.05272e+05 2.92132e+02 -2.43152e+01 Constr. rmsd 2.95215e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15529999 vol min/aver 0.321! load imb.: force 9.0% pme mesh/force 1.126 Step Time 15530000 31060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47915e+03 2.38738e+04 1.80323e+04 2.00052e+02 3.44187e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55120e+04 -2.28334e+03 -2.58982e+05 6.48804e+02 -1.45077e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52624e+04 -8.98147e+04 5.05406e+05 2.95796e+02 -1.19273e+02 Constr. rmsd 3.04403e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15530999 vol min/aver 0.329! load imb.: force 13.8% pme mesh/force 1.118 Step Time 15531000 31062.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53172e+03 2.42435e+04 1.79372e+04 1.79657e+02 3.43963e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55151e+04 -1.61606e+03 -2.59905e+05 6.51902e+02 -1.45023e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49396e+04 -9.00830e+04 5.05184e+05 2.94068e+02 -1.08358e+02 Constr. rmsd 2.89885e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15531999 vol min/aver 0.338! load imb.: force 12.5% pme mesh/force 1.067 Step Time 15532000 31064.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42132e+03 2.41202e+04 1.81146e+04 1.94603e+02 3.52270e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56338e+04 -1.74848e+03 -2.59940e+05 6.77922e+02 -1.45004e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50104e+04 -8.99934e+04 5.05322e+05 2.94447e+02 -1.46269e+01 Constr. rmsd 2.87705e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15532999 vol min/aver 0.332! load imb.: force 10.3% pme mesh/force 1.103 Step Time 15533000 31066.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60600e+03 2.42458e+04 1.81221e+04 2.07765e+02 3.52100e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57909e+04 -2.66723e+03 -2.59197e+05 6.23261e+02 -1.44747e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53540e+04 -8.93935e+04 5.05254e+05 2.96286e+02 -4.43446e+01 Constr. rmsd 2.91180e-06 DD step 15533999 vol min/aver 0.323 load imb.: force 12.5% pme mesh/force 1.091 Step Time 15534000 31068.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51874e+03 2.49246e+04 1.77049e+04 1.55238e+02 3.39836e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56890e+04 -2.62186e+03 -2.58646e+05 5.87514e+02 -1.44290e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44514e+04 -8.98385e+04 5.05305e+05 2.91455e+02 -5.13000e+01 Constr. rmsd 2.92421e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15534999 vol min/aver 0.309! load imb.: force 11.0% pme mesh/force 1.110 Step Time 15535000 31070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61980e+03 2.43479e+04 1.77869e+04 1.67369e+02 3.42108e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58657e+04 -2.13691e+03 -2.59253e+05 6.16370e+02 -1.44564e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49799e+04 -8.95843e+04 5.05340e+05 2.94284e+02 1.32875e+02 Constr. rmsd 2.99581e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15535999 vol min/aver 0.329! load imb.: force 11.9% pme mesh/force 1.087 Step Time 15536000 31072.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53780e+03 2.42639e+04 1.80702e+04 1.91089e+02 3.46510e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56884e+04 -1.92396e+03 -2.59561e+05 6.13981e+02 -1.44655e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50714e+04 -8.95831e+04 5.05247e+05 2.94774e+02 3.91255e+01 Constr. rmsd 2.96990e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15536999 vol min/aver 0.328! load imb.: force 13.0% pme mesh/force 1.099 Step Time 15537000 31074.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55464e+03 2.41849e+04 1.79865e+04 1.76675e+02 3.37611e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57400e+04 -2.97437e+03 -2.58362e+05 6.69089e+02 -1.44649e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50766e+04 -8.95722e+04 5.05344e+05 2.94802e+02 -3.10814e+02 Constr. rmsd 3.00342e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15537999 vol min/aver 0.315! load imb.: force 13.3% pme mesh/force 1.088 Step Time 15538000 31076.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52156e+03 2.42069e+04 1.79122e+04 2.34021e+02 3.36783e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55745e+04 -2.32735e+03 -2.59228e+05 6.40917e+02 -1.45098e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47863e+04 -9.03114e+04 5.05376e+05 2.93248e+02 -2.16437e+02 Constr. rmsd 3.00620e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15538999 vol min/aver 0.329! load imb.: force 10.0% pme mesh/force 1.061 Step Time 15539000 31078.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24608e+03 2.40862e+04 1.79889e+04 1.85489e+02 3.38452e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56873e+04 -2.27852e+03 -2.59402e+05 6.35887e+02 -1.45466e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48291e+04 -9.06367e+04 5.05472e+05 2.93477e+02 -1.44209e+02 Constr. rmsd 3.03223e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15539999 vol min/aver 0.325! load imb.: force 9.8% pme mesh/force 1.074 Step Time 15540000 31080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45885e+03 2.41043e+04 1.81742e+04 1.59196e+02 3.42629e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56461e+04 -2.66518e+03 -2.58118e+05 6.21386e+02 -1.44193e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57672e+04 -8.84258e+04 5.05408e+05 2.98498e+02 -1.50753e+02 Constr. rmsd 3.09178e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15540999 vol min/aver 0.336! load imb.: force 10.5% pme mesh/force 1.082 Step Time 15541000 31082.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58273e+03 2.43239e+04 1.82071e+04 1.58475e+02 3.50295e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59556e+04 -2.26935e+03 -2.59615e+05 6.48984e+02 -1.44504e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57900e+04 -8.87144e+04 5.05528e+05 2.98620e+02 7.20713e+01 Constr. rmsd 3.07728e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15541999 vol min/aver 0.335! load imb.: force 9.4% pme mesh/force 1.098 Step Time 15542000 31084.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70178e+03 2.45358e+04 1.80216e+04 1.89732e+02 3.43499e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58948e+04 -2.11654e+03 -2.58674e+05 6.24571e+02 -1.43387e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49824e+04 -8.84047e+04 5.05630e+05 2.94297e+02 9.50767e+01 Constr. rmsd 2.96437e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15542999 vol min/aver 0.326! load imb.: force 9.3% pme mesh/force 1.102 Step Time 15543000 31086.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52668e+03 2.42832e+04 1.81420e+04 1.66105e+02 3.52816e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58585e+04 -2.22274e+03 -2.58699e+05 6.17273e+02 -1.43800e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53862e+04 -8.84141e+04 5.05676e+05 2.96459e+02 1.59078e+02 Constr. rmsd 2.99447e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15543999 vol min/aver 0.335! load imb.: force 12.6% pme mesh/force 1.103 Step Time 15544000 31088.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.76100e+03 2.45487e+04 1.80104e+04 2.02869e+02 3.51218e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59295e+04 -2.39396e+03 -2.58609e+05 5.88224e+02 -1.43450e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52901e+04 -8.81601e+04 5.05611e+05 2.95944e+02 4.64073e+00 Constr. rmsd 2.96920e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15544999 vol min/aver 0.329! load imb.: force 11.9% pme mesh/force 1.084 Step Time 15545000 31090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40393e+03 2.48024e+04 1.81485e+04 1.67228e+02 3.53533e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59295e+04 -1.94992e+03 -2.59869e+05 6.19341e+02 -1.44212e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48889e+04 -8.93234e+04 5.05647e+05 2.93797e+02 4.49231e+02 Constr. rmsd 2.85599e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15545999 vol min/aver 0.327! load imb.: force 11.9% pme mesh/force 1.067 Step Time 15546000 31092.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53126e+03 2.43573e+04 1.80231e+04 1.67825e+02 3.36639e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60174e+04 -2.40301e+03 -2.58497e+05 6.39504e+02 -1.43797e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54399e+04 -8.83573e+04 5.05472e+05 2.96746e+02 -1.88563e+02 Constr. rmsd 3.10810e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15546999 vol min/aver 0.333! load imb.: force 15.7% pme mesh/force 1.104 Step Time 15547000 31094.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65350e+03 2.40509e+04 1.80945e+04 1.65059e+02 3.50238e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60570e+04 -2.20966e+03 -2.58092e+05 6.49739e+02 -1.43128e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56329e+04 -8.74955e+04 5.05413e+05 2.97779e+02 -1.60779e+02 Constr. rmsd 3.10988e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15547999 vol min/aver 0.349! load imb.: force 10.4% pme mesh/force 1.111 Step Time 15548000 31096.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60577e+03 2.48210e+04 1.79801e+04 1.52440e+02 3.37160e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58902e+04 -2.68367e+03 -2.58110e+05 6.26133e+02 -1.43346e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51638e+04 -8.81824e+04 5.05561e+05 2.95268e+02 -6.76229e+02 Constr. rmsd 2.95535e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15548999 vol min/aver 0.303! load imb.: force 11.9% pme mesh/force 1.087 Step Time 15549000 31098.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53722e+03 2.44030e+04 1.80615e+04 1.88205e+02 3.45319e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57462e+04 -2.30673e+03 -2.58654e+05 6.83053e+02 -1.43888e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55846e+04 -8.83036e+04 5.05610e+05 2.97521e+02 -4.37045e+02 Constr. rmsd 2.97807e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15549999 vol min/aver 0.330! load imb.: force 10.1% pme mesh/force 1.140 Step Time 15550000 31100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45418e+03 2.47566e+04 1.79691e+04 1.55228e+02 3.35402e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57574e+04 -1.94393e+03 -2.58721e+05 6.48714e+02 -1.43570e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49753e+04 -8.85944e+04 5.05559e+05 2.94259e+02 2.63941e+02 Constr. rmsd 3.12381e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15550999 vol min/aver 0.323! load imb.: force 10.6% pme mesh/force 1.095 Step Time 15551000 31102.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67078e+03 2.41911e+04 1.81557e+04 1.94221e+02 3.45542e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59003e+04 -1.84923e+03 -2.59788e+05 6.29967e+02 -1.44440e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.40998e+04 -9.03397e+04 5.05800e+05 2.89573e+02 -2.84733e+02 Constr. rmsd 2.93950e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15551999 vol min/aver 0.319! load imb.: force 11.5% pme mesh/force 1.112 Step Time 15552000 31104.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51519e+03 2.38102e+04 1.78967e+04 1.58152e+02 3.41816e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61657e+04 -2.30384e+03 -2.59630e+05 5.58250e+02 -1.45412e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45756e+04 -9.08361e+04 5.05705e+05 2.92120e+02 -6.22658e+02 Constr. rmsd 2.97553e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15552999 vol min/aver 0.305! load imb.: force 12.0% pme mesh/force 1.082 Step Time 15553000 31106.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60806e+03 2.42688e+04 1.80284e+04 1.62250e+02 3.36777e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61631e+04 -2.18482e+03 -2.59568e+05 6.32335e+02 -1.44522e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50490e+04 -8.94734e+04 5.05893e+05 2.94654e+02 -1.34183e+02 Constr. rmsd 2.90799e-06 DD step 15553999 vol min/aver 0.315 load imb.: force 10.4% pme mesh/force 1.089 Step Time 15554000 31108.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45167e+03 2.40924e+04 1.80186e+04 1.81784e+02 3.41765e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61230e+04 -2.31675e+03 -2.59204e+05 6.26605e+02 -1.44609e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55416e+04 -8.90678e+04 5.05928e+05 2.97291e+02 -4.56405e+01 Constr. rmsd 3.09811e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15554999 vol min/aver 0.322! load imb.: force 11.0% pme mesh/force 1.083 Step Time 15555000 31110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54168e+03 2.41911e+04 1.78568e+04 1.86694e+02 3.44038e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61460e+04 -2.45588e+03 -2.59358e+05 6.04763e+02 -1.44847e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51525e+04 -8.96942e+04 5.06078e+05 2.95208e+02 -8.30722e+01 Constr. rmsd 2.96646e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15555999 vol min/aver 0.309! load imb.: force 10.7% pme mesh/force 1.097 Step Time 15556000 31112.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56708e+03 2.40256e+04 1.79975e+04 1.73445e+02 3.58277e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63469e+04 -2.14261e+03 -2.59266e+05 6.42776e+02 -1.44073e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58904e+04 -8.81822e+04 5.06031e+05 2.99158e+02 1.61628e+02 Constr. rmsd 3.10494e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15556999 vol min/aver 0.316! load imb.: force 10.6% pme mesh/force 1.097 Step Time 15557000 31114.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61099e+03 2.43653e+04 1.79039e+04 1.76699e+02 3.31679e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62222e+04 -1.98480e+03 -2.59699e+05 6.08963e+02 -1.44479e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56404e+04 -8.88387e+04 5.06110e+05 2.97820e+02 -3.76709e+01 Constr. rmsd 3.05960e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15557999 vol min/aver 0.306! load imb.: force 9.6% pme mesh/force 1.094 Step Time 15558000 31116.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43720e+03 2.43587e+04 1.79924e+04 1.85060e+02 3.41111e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61174e+04 -1.81696e+03 -2.59737e+05 6.37693e+02 -1.44415e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55417e+04 -8.88731e+04 5.06246e+05 2.97291e+02 4.78699e+01 Constr. rmsd 3.09703e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15558999 vol min/aver 0.300! load imb.: force 13.2% pme mesh/force 1.070 Step Time 15559000 31118.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45320e+03 2.44047e+04 1.79924e+04 2.10310e+02 3.50440e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58814e+04 -2.34395e+03 -2.58744e+05 6.11150e+02 -1.44030e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55657e+04 -8.84643e+04 5.06336e+05 2.97419e+02 1.62520e+02 Constr. rmsd 3.12737e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15559999 vol min/aver 0.300! load imb.: force 11.8% pme mesh/force 1.086 Step Time 15560000 31120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38460e+03 2.40494e+04 1.80566e+04 1.77740e+02 3.37640e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61532e+04 -2.18666e+03 -2.59802e+05 6.15672e+02 -1.45175e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56955e+04 -8.94794e+04 5.06184e+05 2.98114e+02 -3.02478e+02 Constr. rmsd 2.96839e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15560999 vol min/aver 0.273! load imb.: force 20.5% pme mesh/force 1.011 Step Time 15561000 31122.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52030e+03 2.41850e+04 1.79395e+04 1.45535e+02 3.46150e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59414e+04 -2.08307e+03 -2.59347e+05 6.23248e+02 -1.44614e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50622e+04 -8.95513e+04 5.06282e+05 2.94725e+02 -3.67639e+02 Constr. rmsd 3.05982e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15561999 vol min/aver 0.279! load imb.: force 12.6% pme mesh/force 1.076 Step Time 15562000 31124.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34473e+03 2.40699e+04 1.79632e+04 1.81994e+02 3.50157e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62050e+04 -2.40205e+03 -2.59387e+05 6.15494e+02 -1.44907e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52607e+04 -8.96463e+04 5.06302e+05 2.95787e+02 5.51696e+01 Constr. rmsd 2.97758e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15562999 vol min/aver 0.266! load imb.: force 10.5% pme mesh/force 1.099 Step Time 15563000 31126.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41961e+03 2.43639e+04 1.80176e+04 1.67970e+02 3.44095e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61949e+04 -2.46596e+03 -2.59377e+05 6.33183e+02 -1.44605e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45075e+04 -9.00974e+04 5.06331e+05 2.91756e+02 -2.18114e+02 Constr. rmsd 2.88673e-06 DD step 15563999 vol min/aver 0.273 load imb.: force 8.0% pme mesh/force 1.145 Step Time 15564000 31128.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63275e+03 2.45285e+04 1.80360e+04 2.17218e+02 3.31617e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59169e+04 -1.77887e+03 -2.60327e+05 6.18330e+02 -1.44840e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45425e+04 -9.02976e+04 5.06442e+05 2.91943e+02 -2.86915e+02 Constr. rmsd 2.88315e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15564999 vol min/aver 0.292! load imb.: force 10.6% pme mesh/force 1.090 Step Time 15565000 31130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38192e+03 2.42205e+04 1.79262e+04 1.76936e+02 3.49501e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60744e+04 -2.55830e+03 -2.59147e+05 6.10180e+02 -1.44820e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51242e+04 -8.96963e+04 5.06442e+05 2.95056e+02 1.99807e+02 Constr. rmsd 3.00959e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15565999 vol min/aver 0.292! load imb.: force 7.4% pme mesh/force 1.102 Step Time 15566000 31132.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44081e+03 2.45413e+04 1.81263e+04 1.62089e+02 3.41933e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59428e+04 -2.14854e+03 -2.59896e+05 6.02899e+02 -1.44809e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53139e+04 -8.94950e+04 5.06589e+05 2.96072e+02 2.30514e+02 Constr. rmsd 3.03387e-06 DD step 15566999 vol min/aver 0.308 load imb.: force 11.5% pme mesh/force 1.070 Step Time 15567000 31134.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60148e+03 2.45188e+04 1.80936e+04 2.12115e+02 3.51993e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63755e+04 -2.37994e+03 -2.59309e+05 6.28518e+02 -1.43739e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56717e+04 -8.80674e+04 5.06654e+05 2.97987e+02 -1.57937e+02 Constr. rmsd 2.97228e-06 DD step 15567999 vol min/aver 0.292 load imb.: force 9.8% pme mesh/force 1.079 Step Time 15568000 31136.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34979e+03 2.46134e+04 1.79188e+04 1.76721e+02 3.33506e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62872e+04 -2.51554e+03 -2.59495e+05 6.12761e+02 -1.44717e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50892e+04 -8.96278e+04 5.06615e+05 2.94869e+02 -5.42255e+02 Constr. rmsd 2.98168e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15568999 vol min/aver 0.305! load imb.: force 10.1% pme mesh/force 1.085 Step Time 15569000 31138.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63358e+03 2.37790e+04 1.78513e+04 1.76382e+02 3.31736e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61323e+04 -2.64902e+03 -2.58928e+05 6.32250e+02 -1.45055e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52550e+04 -8.98003e+04 5.06584e+05 2.95757e+02 -7.04132e+02 Constr. rmsd 2.90614e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15569999 vol min/aver 0.311! load imb.: force 10.9% pme mesh/force 1.085 Step Time 15570000 31140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51111e+03 2.44258e+04 1.79804e+04 1.98668e+02 3.44531e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62391e+04 -1.90033e+03 -2.59521e+05 5.93845e+02 -1.44028e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51315e+04 -8.88960e+04 5.06701e+05 2.95096e+02 -2.11550e+02 Constr. rmsd 2.97737e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15570999 vol min/aver 0.320! load imb.: force 9.1% pme mesh/force 1.100 Step Time 15571000 31142.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41437e+03 2.43214e+04 1.78884e+04 1.88316e+02 3.36080e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62398e+04 -2.98826e+03 -2.59052e+05 6.09918e+02 -1.45017e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57647e+04 -8.92526e+04 5.06846e+05 2.98485e+02 -1.58692e+02 Constr. rmsd 3.13770e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15571999 vol min/aver 0.305! load imb.: force 9.5% pme mesh/force 1.106 Step Time 15572000 31144.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56138e+03 2.45574e+04 1.78336e+04 1.80240e+02 3.33844e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59513e+04 -2.93105e+03 -2.59011e+05 6.19384e+02 -1.44901e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48895e+04 -9.00111e+04 5.06874e+05 2.93800e+02 -5.40318e+02 Constr. rmsd 2.93929e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15572999 vol min/aver 0.304! load imb.: force 10.9% pme mesh/force 1.099 Step Time 15573000 31146.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54586e+03 2.41248e+04 1.79242e+04 1.71223e+02 3.39407e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59815e+04 -1.77329e+03 -2.60208e+05 6.03586e+02 -1.45236e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50486e+04 -9.01875e+04 5.06998e+05 2.94652e+02 2.91152e+02 Constr. rmsd 3.02590e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15573999 vol min/aver 0.299! load imb.: force 10.0% pme mesh/force 1.076 Step Time 15574000 31148.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43593e+03 2.38515e+04 1.77805e+04 1.74923e+02 3.37706e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61175e+04 -2.59744e+03 -2.59383e+05 5.49819e+02 -1.45693e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48323e+04 -9.08607e+04 5.06986e+05 2.93494e+02 7.49601e+01 Constr. rmsd 2.89701e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15574999 vol min/aver 0.306! load imb.: force 9.2% pme mesh/force 1.089 Step Time 15575000 31150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54244e+03 2.45879e+04 1.81195e+04 1.72414e+02 3.38104e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58318e+04 -2.09671e+03 -2.59852e+05 6.23583e+02 -1.44690e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49684e+04 -8.97221e+04 5.07107e+05 2.94222e+02 8.73245e+01 Constr. rmsd 2.88538e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15575999 vol min/aver 0.316! load imb.: force 13.5% pme mesh/force 1.085 Step Time 15576000 31152.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56664e+03 2.44068e+04 1.80539e+04 1.66683e+02 3.43940e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61543e+04 -1.91219e+03 -2.59709e+05 6.16334e+02 -1.44217e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61018e+04 -8.81149e+04 5.07146e+05 3.00289e+02 4.74817e+02 Constr. rmsd 2.97331e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15576999 vol min/aver 0.317! load imb.: force 10.4% pme mesh/force 1.095 Step Time 15577000 31154.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.76324e+03 2.45355e+04 1.79705e+04 1.72627e+02 3.51155e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60498e+04 -3.24544e+03 -2.58221e+05 5.86466e+02 -1.43877e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53831e+04 -8.84936e+04 5.07154e+05 2.96442e+02 -5.74020e+02 Constr. rmsd 2.99719e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15577999 vol min/aver 0.309! load imb.: force 10.8% pme mesh/force 1.117 Step Time 15578000 31156.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46422e+03 2.43092e+04 1.81436e+04 1.81713e+02 3.52275e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62596e+04 -2.48229e+03 -2.59294e+05 6.40754e+02 -1.44254e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60704e+04 -8.81838e+04 5.07116e+05 3.00121e+02 -2.45887e+01 Constr. rmsd 3.03366e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15578999 vol min/aver 0.317! load imb.: force 9.5% pme mesh/force 1.105 Step Time 15579000 31158.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36529e+03 2.46122e+04 1.80116e+04 1.81099e+02 3.46790e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61609e+04 -2.92258e+03 -2.58433e+05 5.95062e+02 -1.43962e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51046e+04 -8.88572e+04 5.07154e+05 2.94951e+02 6.99823e+01 Constr. rmsd 3.07113e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15579999 vol min/aver 0.324! load imb.: force 11.3% pme mesh/force 1.101 Step Time 15580000 31160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42873e+03 2.42650e+04 1.80054e+04 1.84464e+02 3.39799e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62925e+04 -2.84359e+03 -2.59046e+05 6.30521e+02 -1.44685e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46266e+04 -9.00584e+04 5.07283e+05 2.92393e+02 1.34148e+02 Constr. rmsd 2.81569e-06 DD step 15580999 vol min/aver 0.309 load imb.: force 10.0% pme mesh/force 1.110 Step Time 15581000 31162.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43072e+03 2.44770e+04 1.81355e+04 1.86325e+02 3.52139e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62196e+04 -2.45246e+03 -2.59358e+05 6.28322e+02 -1.44211e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59078e+04 -8.83034e+04 5.07253e+05 2.99251e+02 -5.38429e+01 Constr. rmsd 3.06640e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15581999 vol min/aver 0.328! load imb.: force 10.9% pme mesh/force 1.070 Step Time 15582000 31164.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40340e+03 2.46808e+04 1.81847e+04 1.63282e+02 3.48092e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58835e+04 -2.54622e+03 -2.58484e+05 5.80501e+02 -1.43653e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48255e+04 -8.88272e+04 5.07207e+05 2.93458e+02 4.71930e+02 Constr. rmsd 2.86665e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15582999 vol min/aver 0.331! load imb.: force 11.3% pme mesh/force 1.052 Step Time 15583000 31166.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42814e+03 2.44398e+04 1.81586e+04 1.98442e+02 3.42334e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60114e+04 -2.25087e+03 -2.59405e+05 6.10756e+02 -1.44385e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55444e+04 -8.88404e+04 5.07212e+05 2.97305e+02 -1.70002e+01 Constr. rmsd 2.99126e-06 DD step 15583999 vol min/aver 0.347 load imb.: force 9.2% pme mesh/force 1.102 Step Time 15584000 31168.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54168e+03 2.38106e+04 1.80017e+04 1.73873e+02 3.49001e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61060e+04 -2.57338e+03 -2.59131e+05 5.86522e+02 -1.44994e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50851e+04 -8.99087e+04 5.07094e+05 2.94847e+02 8.51440e+01 Constr. rmsd 3.06251e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15584999 vol min/aver 0.328! load imb.: force 13.2% pme mesh/force 1.081 Step Time 15585000 31170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44176e+03 2.41203e+04 1.81060e+04 1.97003e+02 3.48780e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60782e+04 -3.07578e+03 -2.58443e+05 6.57486e+02 -1.44430e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50274e+04 -8.94030e+04 5.07406e+05 2.94538e+02 -2.08864e+01 Constr. rmsd 3.09872e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15585999 vol min/aver 0.329! load imb.: force 9.4% pme mesh/force 1.060 Step Time 15586000 31172.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56763e+03 2.40284e+04 1.81419e+04 1.75109e+02 3.41955e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58636e+04 -2.10285e+03 -2.59437e+05 6.43746e+02 -1.44700e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47595e+04 -8.99407e+04 5.07422e+05 2.93104e+02 -2.88052e+02 Constr. rmsd 2.93266e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15586999 vol min/aver 0.316! load imb.: force 12.3% pme mesh/force 1.097 Step Time 15587000 31174.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44675e+03 2.40210e+04 1.80198e+04 1.80017e+02 3.48412e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59346e+04 -2.29220e+03 -2.59136e+05 6.03906e+02 -1.44738e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43899e+04 -9.03478e+04 5.07451e+05 2.91126e+02 2.47191e+02 Constr. rmsd 2.92811e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15587999 vol min/aver 0.307! load imb.: force 12.9% pme mesh/force 1.063 Step Time 15588000 31176.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64079e+03 2.38347e+04 1.80728e+04 1.71836e+02 3.42693e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58518e+04 -2.19376e+03 -2.58969e+05 6.03507e+02 -1.44561e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54386e+04 -8.91220e+04 5.07394e+05 2.96739e+02 4.16032e+00 Constr. rmsd 2.82607e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15588999 vol min/aver 0.339! load imb.: force 9.6% pme mesh/force 1.116 Step Time 15589000 31178.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58602e+03 2.43034e+04 1.81158e+04 1.91188e+02 3.44048e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59768e+04 -2.55017e+03 -2.59100e+05 6.00942e+02 -1.44436e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48192e+04 -8.96165e+04 5.07408e+05 2.93424e+02 -5.16258e+02 Constr. rmsd 3.02993e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15589999 vol min/aver 0.336! load imb.: force 16.7% pme mesh/force 1.071 Step Time 15590000 31180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28057e+03 2.39641e+04 1.81181e+04 1.96260e+02 3.45084e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59286e+04 -2.24263e+03 -2.59242e+05 6.18110e+02 -1.44928e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52369e+04 -8.96909e+04 5.07351e+05 2.95660e+02 -2.33109e+02 Constr. rmsd 3.08280e-06 DD step 15590999 vol min/aver 0.310 load imb.: force 10.6% pme mesh/force 1.063 Step Time 15591000 31182.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63253e+03 2.42946e+04 1.79371e+04 1.82000e+02 3.36009e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57487e+04 -2.98248e+03 -2.58551e+05 6.09844e+02 -1.44768e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49304e+04 -8.98378e+04 5.07464e+05 2.94019e+02 -6.18584e+02 Constr. rmsd 3.04340e-06 DD step 15591999 vol min/aver 0.308 load imb.: force 12.4% pme mesh/force 1.134 Step Time 15592000 31184.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47517e+03 2.42415e+04 1.81970e+04 1.61193e+02 3.37634e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58023e+04 -2.71750e+03 -2.58133e+05 6.03112e+02 -1.43994e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51359e+04 -8.88576e+04 5.07553e+05 2.95119e+02 -5.50610e+02 Constr. rmsd 2.93266e-06 DD step 15592999 vol min/aver 0.314 load imb.: force 11.5% pme mesh/force 1.074 Step Time 15593000 31186.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55723e+03 2.43976e+04 1.81140e+04 1.98302e+02 3.40344e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58338e+04 -2.08982e+03 -2.58917e+05 6.24628e+02 -1.43878e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53002e+04 -8.85774e+04 5.07603e+05 2.95998e+02 -8.46514e+01 Constr. rmsd 3.00417e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15593999 vol min/aver 0.340! load imb.: force 10.7% pme mesh/force 1.130 Step Time 15594000 31188.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46575e+03 2.41761e+04 1.79900e+04 1.87855e+02 3.50691e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61111e+04 -2.42381e+03 -2.59181e+05 6.25892e+02 -1.44541e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55171e+04 -8.90243e+04 5.07646e+05 2.97159e+02 -5.77280e+00 Constr. rmsd 3.02150e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15594999 vol min/aver 0.328! load imb.: force 10.6% pme mesh/force 1.110 Step Time 15595000 31190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43000e+03 2.45374e+04 1.79708e+04 2.16711e+02 3.48392e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60943e+04 -2.18427e+03 -2.59617e+05 6.31733e+02 -1.44436e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57577e+04 -8.86786e+04 5.07796e+05 2.98447e+02 -4.01626e+00 Constr. rmsd 2.99531e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15595999 vol min/aver 0.311! load imb.: force 8.7% pme mesh/force 1.072 Step Time 15596000 31192.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44668e+03 2.42198e+04 1.80726e+04 1.65168e+02 3.42959e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59655e+04 -2.89055e+03 -2.59048e+05 5.99161e+02 -1.45040e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61264e+04 -8.89139e+04 5.07852e+05 3.00421e+02 -4.71675e+02 Constr. rmsd 3.18011e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15596999 vol min/aver 0.301! load imb.: force 10.1% pme mesh/force 1.112 Step Time 15597000 31194.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43352e+03 2.42676e+04 1.79998e+04 2.07354e+02 3.33628e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58167e+04 -2.53484e+03 -2.59337e+05 6.23113e+02 -1.45188e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48751e+04 -9.03128e+04 5.07839e+05 2.93723e+02 -9.56382e+01 Constr. rmsd 3.02100e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15597999 vol min/aver 0.313! load imb.: force 13.7% pme mesh/force 1.081 Step Time 15598000 31196.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40152e+03 2.42001e+04 1.77886e+04 2.04519e+02 3.47022e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61710e+04 -1.82684e+03 -2.60413e+05 6.20239e+02 -1.45384e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56608e+04 -8.97232e+04 5.07863e+05 2.97929e+02 4.28305e+02 Constr. rmsd 2.94731e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15598999 vol min/aver 0.335! load imb.: force 11.7% pme mesh/force 1.125 Step Time 15599000 31198.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58717e+03 2.43075e+04 1.80019e+04 2.18912e+02 3.39973e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57940e+04 -2.16084e+03 -2.59692e+05 5.59823e+02 -1.44983e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48909e+04 -9.00926e+04 5.07919e+05 2.93808e+02 -6.10196e+01 Constr. rmsd 3.03777e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15599999 vol min/aver 0.343! load imb.: force 11.3% pme mesh/force 1.097 Step Time 15600000 31200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70615e+03 2.43237e+04 1.79196e+04 2.16820e+02 3.51102e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60946e+04 -2.17326e+03 -2.59783e+05 6.00405e+02 -1.44584e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52359e+04 -8.93483e+04 5.08077e+05 2.95654e+02 4.05167e+02 Constr. rmsd 2.92306e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15600999 vol min/aver 0.341! load imb.: force 10.8% pme mesh/force 1.096 Step Time 15601000 31202.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49128e+03 2.41991e+04 1.80694e+04 2.12595e+02 3.37568e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60241e+04 -3.11560e+03 -2.58570e+05 5.92762e+02 -1.44721e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49262e+04 -8.97947e+04 5.08157e+05 2.93997e+02 -4.71868e+02 Constr. rmsd 3.04444e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15601999 vol min/aver 0.329! load imb.: force 12.5% pme mesh/force 1.110 Step Time 15602000 31204.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40407e+03 2.44642e+04 1.78291e+04 2.21038e+02 3.40359e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59327e+04 -2.45438e+03 -2.59581e+05 6.47233e+02 -1.45134e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57003e+04 -8.94335e+04 5.08249e+05 2.98140e+02 4.01822e+01 Constr. rmsd 2.99515e-06 DD step 15602999 vol min/aver 0.317 load imb.: force 9.4% pme mesh/force 1.092 Step Time 15603000 31206.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57116e+03 2.40785e+04 1.80110e+04 1.51963e+02 3.35811e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59059e+04 -3.04573e+03 -2.58739e+05 5.94459e+02 -1.45114e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45186e+04 -9.05953e+04 5.08273e+05 2.91815e+02 -1.92234e+02 Constr. rmsd 2.90234e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15603999 vol min/aver 0.321! load imb.: force 8.8% pme mesh/force 1.141 Step Time 15604000 31208.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47090e+03 2.51579e+04 1.81644e+04 1.83998e+02 3.45604e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60345e+04 -2.66653e+03 -2.58636e+05 6.18607e+02 -1.43216e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57575e+04 -8.74583e+04 5.08149e+05 2.98446e+02 4.81293e+00 Constr. rmsd 2.97991e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15604999 vol min/aver 0.306! load imb.: force 11.6% pme mesh/force 1.091 Step Time 15605000 31210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60008e+03 2.48325e+04 1.79760e+04 2.34864e+02 3.36690e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58597e+04 -3.25090e+03 -2.57609e+05 6.19643e+02 -1.43370e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59399e+04 -8.74302e+04 5.08080e+05 2.99422e+02 1.34634e+02 Constr. rmsd 3.07671e-06 DD step 15605999 vol min/aver 0.331 load imb.: force 12.3% pme mesh/force 1.128 Step Time 15606000 31212.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37566e+03 2.47373e+04 1.78449e+04 1.82422e+02 3.32172e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58190e+04 -2.44387e+03 -2.59342e+05 5.82201e+02 -1.44923e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52133e+04 -8.97094e+04 5.08299e+05 2.95533e+02 -1.56681e+02 Constr. rmsd 2.99498e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15606999 vol min/aver 0.325! load imb.: force 13.6% pme mesh/force 1.094 Step Time 15607000 31214.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55295e+03 2.41407e+04 1.79683e+04 1.65793e+02 3.46911e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61098e+04 -2.57335e+03 -2.59243e+05 5.95921e+02 -1.44814e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49842e+04 -8.98295e+04 5.08312e+05 2.94307e+02 -1.91627e+02 Constr. rmsd 2.95553e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15607999 vol min/aver 0.328! load imb.: force 11.5% pme mesh/force 1.126 Step Time 15608000 31216.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37040e+03 2.45511e+04 1.79872e+04 2.17228e+02 3.45921e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58994e+04 -2.14770e+03 -2.59301e+05 5.84121e+02 -1.44380e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43426e+04 -9.00379e+04 5.08210e+05 2.90873e+02 2.59841e+02 Constr. rmsd 2.93558e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15608999 vol min/aver 0.334! load imb.: force 9.2% pme mesh/force 1.155 Step Time 15609000 31218.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46564e+03 2.46322e+04 1.79747e+04 1.94140e+02 3.46500e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59588e+04 -2.75113e+03 -2.58271e+05 6.12060e+02 -1.43719e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49183e+04 -8.88008e+04 5.08186e+05 2.93954e+02 9.89779e+01 Constr. rmsd 2.95229e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15609999 vol min/aver 0.318! load imb.: force 12.7% pme mesh/force 1.077 Step Time 15610000 31220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52383e+03 2.46098e+04 1.79622e+04 1.62905e+02 3.47337e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61618e+04 -1.92674e+03 -2.59536e+05 6.37716e+02 -1.43931e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57243e+04 -8.82065e+04 5.08307e+05 2.98269e+02 1.50735e+02 Constr. rmsd 2.89636e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15610999 vol min/aver 0.335! load imb.: force 11.0% pme mesh/force 1.161 Step Time 15611000 31222.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47237e+03 2.45857e+04 1.79938e+04 1.68871e+02 3.35412e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60248e+04 -2.09501e+03 -2.59517e+05 6.03255e+02 -1.44409e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53348e+04 -8.90738e+04 5.08398e+05 2.96183e+02 -1.02375e+02 Constr. rmsd 3.06250e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15611999 vol min/aver 0.335! load imb.: force 11.7% pme mesh/force 1.096 Step Time 15612000 31224.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33184e+03 2.38923e+04 1.80496e+04 1.76785e+02 3.48969e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61044e+04 -2.37514e+03 -2.59971e+05 6.48538e+02 -1.45653e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52962e+04 -9.03571e+04 5.08342e+05 2.95977e+02 2.53305e+02 Constr. rmsd 2.94160e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15612999 vol min/aver 0.337! load imb.: force 9.1% pme mesh/force 1.100 Step Time 15613000 31226.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42435e+03 2.41938e+04 1.79960e+04 1.86280e+02 3.46534e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61008e+04 -2.98560e+03 -2.58960e+05 6.40163e+02 -1.44939e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.38904e+04 -9.10484e+04 5.08420e+05 2.88453e+02 -2.72582e+02 Constr. rmsd 3.02811e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15613999 vol min/aver 0.304! load imb.: force 13.6% pme mesh/force 1.099 Step Time 15614000 31228.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34256e+03 2.41381e+04 1.80734e+04 1.72436e+02 3.35967e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60069e+04 -2.33797e+03 -2.59540e+05 5.94728e+02 -1.45190e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49281e+04 -9.02621e+04 5.08577e+05 2.94007e+02 -5.68233e+01 Constr. rmsd 2.97976e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15614999 vol min/aver 0.331! load imb.: force 13.2% pme mesh/force 1.074 Step Time 15615000 31230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59399e+03 2.41342e+04 1.81732e+04 1.96053e+02 3.49244e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61381e+04 -2.39501e+03 -2.59101e+05 6.62624e+02 -1.44106e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48405e+04 -8.92653e+04 5.08565e+05 2.93538e+02 -3.89220e+02 Constr. rmsd 3.04211e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15615999 vol min/aver 0.340! load imb.: force 10.0% pme mesh/force 1.101 Step Time 15616000 31232.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61318e+03 2.43495e+04 1.79613e+04 1.92398e+02 3.39683e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61143e+04 -2.65160e+03 -2.58901e+05 6.01645e+02 -1.44324e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57727e+04 -8.85511e+04 5.08670e+05 2.98528e+02 -4.60898e+01 Constr. rmsd 3.02809e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15616999 vol min/aver 0.318! load imb.: force 10.0% pme mesh/force 1.086 Step Time 15617000 31234.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60110e+03 2.47216e+04 1.79625e+04 1.75563e+02 3.45688e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60261e+04 -2.16568e+03 -2.58771e+05 6.15863e+02 -1.43377e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51211e+04 -8.82564e+04 5.08820e+05 2.95040e+02 5.23860e+02 Constr. rmsd 3.03563e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15617999 vol min/aver 0.333! load imb.: force 10.2% pme mesh/force 1.113 Step Time 15618000 31236.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41376e+03 2.40675e+04 1.79407e+04 1.95513e+02 3.47077e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61161e+04 -3.01531e+03 -2.58717e+05 5.73283e+02 -1.44955e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58379e+04 -8.91171e+04 5.08823e+05 2.98876e+02 4.55961e+01 Constr. rmsd 3.15340e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15618999 vol min/aver 0.332! load imb.: force 14.6% pme mesh/force 1.095 Step Time 15619000 31238.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33074e+03 2.42951e+04 1.79143e+04 1.80902e+02 3.53549e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61046e+04 -2.65270e+03 -2.59188e+05 5.78919e+02 -1.44901e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47519e+04 -9.01491e+04 5.08928e+05 2.93064e+02 2.24889e+02 Constr. rmsd 2.98524e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15619999 vol min/aver 0.335! load imb.: force 8.9% pme mesh/force 1.118 Step Time 15620000 31240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63291e+03 2.44304e+04 1.79415e+04 2.18000e+02 3.35561e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58596e+04 -2.65435e+03 -2.58319e+05 6.27354e+02 -1.43908e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51702e+04 -8.87377e+04 5.08901e+05 2.95303e+02 -4.00229e+02 Constr. rmsd 3.05996e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15620999 vol min/aver 0.342! load imb.: force 9.3% pme mesh/force 1.147 Step Time 15621000 31242.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69011e+03 2.44744e+04 1.79541e+04 1.93168e+02 3.49991e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57270e+04 -2.45808e+03 -2.58689e+05 6.52038e+02 -1.43957e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58467e+04 -8.81099e+04 5.09047e+05 2.98924e+02 6.64431e+01 Constr. rmsd 3.05901e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15621999 vol min/aver 0.349! load imb.: force 12.8% pme mesh/force 1.115 Step Time 15622000 31244.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50916e+03 2.48106e+04 1.80396e+04 1.88899e+02 3.36141e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55249e+04 -2.30250e+03 -2.58094e+05 6.08931e+02 -1.43353e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61601e+04 -8.71929e+04 5.09040e+05 3.00601e+02 2.52732e+02 Constr. rmsd 3.03791e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15622999 vol min/aver 0.356! load imb.: force 12.5% pme mesh/force 1.087 Step Time 15623000 31246.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31129e+03 2.41403e+04 1.78264e+04 1.98854e+02 3.49000e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58649e+04 -2.60584e+03 -2.59023e+05 6.10580e+02 -1.45186e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55485e+04 -8.96377e+04 5.09116e+05 2.97328e+02 6.74522e+02 Constr. rmsd 3.06004e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15623999 vol min/aver 0.338! load imb.: force 10.4% pme mesh/force 1.105 Step Time 15624000 31248.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31157e+03 2.43444e+04 1.78053e+04 1.89620e+02 3.49375e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58028e+04 -2.60505e+03 -2.58781e+05 6.40453e+02 -1.44799e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50084e+04 -8.97903e+04 5.09030e+05 2.94437e+02 4.32906e+02 Constr. rmsd 2.95422e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15624999 vol min/aver 0.336! load imb.: force 11.1% pme mesh/force 1.127 Step Time 15625000 31250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42422e+03 2.42780e+04 1.77056e+04 2.10585e+02 3.45218e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57490e+04 -2.65219e+03 -2.58958e+05 6.18123e+02 -1.45172e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59639e+04 -8.92085e+04 5.09111e+05 2.99551e+02 1.62477e+02 Constr. rmsd 3.22022e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15625999 vol min/aver 0.341! load imb.: force 10.4% pme mesh/force 1.131 Step Time 15626000 31252.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42185e+03 2.41404e+04 1.78523e+04 1.72265e+02 3.46544e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57874e+04 -2.29015e+03 -2.59806e+05 6.19860e+02 -1.45636e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49522e+04 -9.06843e+04 5.09122e+05 2.94136e+02 4.76335e+02 Constr. rmsd 2.88971e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15626999 vol min/aver 0.336! load imb.: force 12.2% pme mesh/force 1.095 Step Time 15627000 31254.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47464e+03 2.42517e+04 1.81489e+04 2.00942e+02 3.46831e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56835e+04 -2.19718e+03 -2.59588e+05 5.95100e+02 -1.44962e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49827e+04 -8.99791e+04 5.09094e+05 2.94299e+02 4.38844e+02 Constr. rmsd 2.87610e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15627999 vol min/aver 0.337! load imb.: force 9.9% pme mesh/force 1.081 Step Time 15628000 31256.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58867e+03 2.42239e+04 1.78601e+04 2.04517e+02 3.41539e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55160e+04 -2.31379e+03 -2.59499e+05 6.49062e+02 -1.45355e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51156e+04 -9.02394e+04 5.08910e+05 2.95010e+02 -1.63499e+02 Constr. rmsd 3.00735e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15628999 vol min/aver 0.330! load imb.: force 8.7% pme mesh/force 1.131 Step Time 15629000 31258.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52210e+03 2.43427e+04 1.79352e+04 2.12021e+02 3.32147e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58061e+04 -2.54687e+03 -2.58830e+05 5.92851e+02 -1.44645e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45173e+04 -9.01273e+04 5.08979e+05 2.91808e+02 1.14408e+02 Constr. rmsd 2.88730e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15629999 vol min/aver 0.333! load imb.: force 10.2% pme mesh/force 1.135 Step Time 15630000 31260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44325e+03 2.44766e+04 1.80287e+04 1.82032e+02 3.47650e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59258e+04 -2.55126e+03 -2.59094e+05 6.04730e+02 -1.44507e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42655e+04 -9.02418e+04 5.09210e+05 2.90460e+02 -2.30997e+02 Constr. rmsd 2.95078e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15630999 vol min/aver 0.335! load imb.: force 10.8% pme mesh/force 1.113 Step Time 15631000 31262.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38299e+03 2.41931e+04 1.80991e+04 1.59009e+02 3.49987e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56183e+04 -2.19948e+03 -2.59456e+05 6.34427e+02 -1.45068e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43799e+04 -9.06885e+04 5.09193e+05 2.91072e+02 1.82171e+02 Constr. rmsd 2.83514e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15631999 vol min/aver 0.351! load imb.: force 10.8% pme mesh/force 1.134 Step Time 15632000 31264.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37766e+03 2.47488e+04 1.80375e+04 1.94323e+02 3.44803e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54524e+04 -2.34318e+03 -2.59099e+05 6.78666e+02 -1.44505e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56700e+04 -8.88352e+04 5.09278e+05 2.97978e+02 -3.50287e+01 Constr. rmsd 3.06683e-06 DD step 15632999 vol min/aver 0.329 load imb.: force 11.0% pme mesh/force 1.115 Step Time 15633000 31266.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53807e+03 2.43967e+04 1.78849e+04 1.89452e+02 3.47644e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57863e+04 -2.09789e+03 -2.59581e+05 6.22040e+02 -1.44785e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60407e+04 -8.87442e+04 5.09214e+05 2.99962e+02 -1.16959e+01 Constr. rmsd 3.07669e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15633999 vol min/aver 0.340! load imb.: force 12.4% pme mesh/force 1.149 Step Time 15634000 31268.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44658e+03 2.43278e+04 1.79994e+04 1.85355e+02 3.44965e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55535e+04 -1.92430e+03 -2.59053e+05 5.97607e+02 -1.44418e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51625e+04 -8.92552e+04 5.09205e+05 2.95261e+02 7.55236e+02 Constr. rmsd 3.02419e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15634999 vol min/aver 0.334! load imb.: force 10.0% pme mesh/force 1.136 Step Time 15635000 31270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42699e+03 2.41436e+04 1.78369e+04 1.57009e+02 3.39448e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57819e+04 -2.64170e+03 -2.59351e+05 5.94618e+02 -1.45657e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54359e+04 -9.02211e+04 5.09336e+05 2.96725e+02 -2.16678e+01 Constr. rmsd 2.97564e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15635999 vol min/aver 0.337! load imb.: force 11.2% pme mesh/force 1.132 Step Time 15636000 31272.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52648e+03 2.44695e+04 1.78886e+04 2.12756e+02 3.49950e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59922e+04 -2.47274e+03 -2.59094e+05 5.92214e+02 -1.44386e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51717e+04 -8.92142e+04 5.09405e+05 2.95311e+02 2.98344e+02 Constr. rmsd 2.95815e-06 DD step 15636999 vol min/aver 0.344 load imb.: force 9.0% pme mesh/force 1.139 Step Time 15637000 31274.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39691e+03 2.43304e+04 1.78134e+04 1.60143e+02 3.41250e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57788e+04 -2.34575e+03 -2.59161e+05 5.94974e+02 -1.45019e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54462e+04 -8.95729e+04 5.09270e+05 2.96780e+02 -4.34886e+01 Constr. rmsd 2.85828e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15637999 vol min/aver 0.333! load imb.: force 12.9% pme mesh/force 1.142 Step Time 15638000 31276.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53826e+03 2.43805e+04 1.79192e+04 1.94439e+02 3.43295e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58639e+04 -2.49012e+03 -2.58683e+05 6.29341e+02 -1.44215e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54786e+04 -8.87363e+04 5.09281e+05 2.96954e+02 7.17990e+01 Constr. rmsd 3.01397e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15638999 vol min/aver 0.336! load imb.: force 10.0% pme mesh/force 1.093 Step Time 15639000 31278.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43372e+03 2.42495e+04 1.78547e+04 1.82592e+02 3.33860e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58761e+04 -2.24892e+03 -2.58976e+05 6.19709e+02 -1.44670e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55211e+04 -8.91491e+04 5.09360e+05 2.97181e+02 3.62196e+01 Constr. rmsd 2.92013e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15639999 vol min/aver 0.337! load imb.: force 10.6% pme mesh/force 1.153 Step Time 15640000 31280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50236e+03 2.45056e+04 1.79685e+04 2.02422e+02 3.44315e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59987e+04 -2.49805e+03 -2.58891e+05 6.33230e+02 -1.44135e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52439e+04 -8.88908e+04 5.09397e+05 2.95697e+02 1.45000e+02 Constr. rmsd 3.05138e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15640999 vol min/aver 0.337! load imb.: force 9.7% pme mesh/force 1.129 Step Time 15641000 31282.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48751e+03 2.44633e+04 1.79107e+04 1.90678e+02 3.28248e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57604e+04 -2.40290e+03 -2.58499e+05 6.43559e+02 -1.44163e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53358e+04 -8.88273e+04 5.09477e+05 2.96189e+02 -6.32770e+02 Constr. rmsd 2.91913e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15641999 vol min/aver 0.319! load imb.: force 13.2% pme mesh/force 1.135 Step Time 15642000 31284.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24763e+03 2.42723e+04 1.78618e+04 2.05347e+02 3.38638e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58129e+04 -2.97120e+03 -2.58320e+05 5.91785e+02 -1.44913e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54126e+04 -8.95006e+04 5.09368e+05 2.96600e+02 -2.69414e+02 Constr. rmsd 3.11468e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15642999 vol min/aver 0.325! load imb.: force 10.1% pme mesh/force 1.113 Step Time 15643000 31286.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32605e+03 2.43663e+04 1.80092e+04 1.99981e+02 3.32878e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56451e+04 -2.76956e+03 -2.58395e+05 6.15180e+02 -1.44674e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47350e+04 -8.99391e+04 5.09443e+05 2.92973e+02 -2.37781e+02 Constr. rmsd 2.98742e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15643999 vol min/aver 0.341! load imb.: force 11.0% pme mesh/force 1.133 Step Time 15644000 31288.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36655e+03 2.41898e+04 1.79329e+04 1.98959e+02 3.38751e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59774e+04 -3.11825e+03 -2.57525e+05 5.87418e+02 -1.44003e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46459e+04 -8.93574e+04 5.09568e+05 2.92496e+02 -3.90112e+02 Constr. rmsd 2.95833e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15644999 vol min/aver 0.339! load imb.: force 10.3% pme mesh/force 1.133 Step Time 15645000 31290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58328e+03 2.40443e+04 1.79179e+04 2.00129e+02 3.42917e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58562e+04 -2.66682e+03 -2.58823e+05 6.35105e+02 -1.44824e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50543e+04 -8.97700e+04 5.09509e+05 2.94682e+02 -3.45529e+02 Constr. rmsd 3.09707e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15645999 vol min/aver 0.341! load imb.: force 16.7% pme mesh/force 1.104 Step Time 15646000 31292.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60452e+03 2.41471e+04 1.80531e+04 1.82809e+02 3.35206e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58314e+04 -2.21427e+03 -2.58705e+05 6.18306e+02 -1.44130e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53472e+04 -8.87833e+04 5.09482e+05 2.96250e+02 -1.63271e+02 Constr. rmsd 2.97274e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15646999 vol min/aver 0.335! load imb.: force 10.4% pme mesh/force 1.102 Step Time 15647000 31294.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44387e+03 2.44519e+04 1.81053e+04 1.86611e+02 3.53081e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57157e+04 -2.39726e+03 -2.58196e+05 6.05427e+02 -1.43554e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55140e+04 -8.80400e+04 5.09506e+05 2.97143e+02 -1.64421e+01 Constr. rmsd 2.87726e-06 DD step 15647999 vol min/aver 0.348 load imb.: force 11.8% pme mesh/force 1.104 Step Time 15648000 31296.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51305e+03 2.43801e+04 1.78731e+04 2.00163e+02 3.40759e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56338e+04 -2.36049e+03 -2.58855e+05 6.16123e+02 -1.44591e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50751e+04 -8.95160e+04 5.09635e+05 2.94794e+02 -1.66552e+01 Constr. rmsd 2.93786e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15648999 vol min/aver 0.313! load imb.: force 10.7% pme mesh/force 1.129 Step Time 15649000 31298.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42047e+03 2.44177e+04 1.81641e+04 1.98998e+02 3.38897e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59519e+04 -1.90148e+03 -2.59881e+05 5.70433e+02 -1.44670e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53336e+04 -8.93362e+04 5.09846e+05 2.96177e+02 1.70857e+02 Constr. rmsd 2.93699e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15649999 vol min/aver 0.308! load imb.: force 12.1% pme mesh/force 1.100 Step Time 15650000 31300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51690e+03 2.41965e+04 1.79640e+04 1.91944e+02 3.35198e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58862e+04 -2.82273e+03 -2.58174e+05 5.99902e+02 -1.44290e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58300e+04 -8.84597e+04 5.09761e+05 2.98834e+02 7.52529e+01 Constr. rmsd 2.99150e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15650999 vol min/aver 0.317! load imb.: force 10.4% pme mesh/force 1.086 Step Time 15651000 31302.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53155e+03 2.43567e+04 1.80830e+04 2.06483e+02 3.48706e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58649e+04 -2.42912e+03 -2.58156e+05 6.23146e+02 -1.43432e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63654e+04 -8.70668e+04 5.09807e+05 3.01700e+02 -7.12091e+01 Constr. rmsd 2.99051e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15651999 vol min/aver 0.331! load imb.: force 11.2% pme mesh/force 1.138 Step Time 15652000 31304.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43404e+03 2.46798e+04 1.81259e+04 1.70607e+02 3.40838e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55239e+04 -3.04928e+03 -2.57436e+05 6.38307e+02 -1.43505e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53341e+04 -8.81705e+04 5.09838e+05 2.96180e+02 -1.80545e+02 Constr. rmsd 2.98671e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15652999 vol min/aver 0.334! load imb.: force 9.1% pme mesh/force 1.108 Step Time 15653000 31306.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62484e+03 2.47936e+04 1.79942e+04 1.90019e+02 3.47075e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56758e+04 -2.92349e+03 -2.57628e+05 6.22425e+02 -1.43180e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51264e+04 -8.80534e+04 5.09953e+05 2.95068e+02 -2.26432e+02 Constr. rmsd 2.88043e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15653999 vol min/aver 0.328! load imb.: force 9.5% pme mesh/force 1.102 Step Time 15654000 31308.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46480e+03 2.42873e+04 1.79751e+04 1.53340e+02 3.44915e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58302e+04 -1.36775e+03 -2.60042e+05 6.35049e+02 -1.44615e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48558e+04 -8.97590e+04 5.10011e+05 2.93620e+02 2.54684e+01 Constr. rmsd 3.05775e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15654999 vol min/aver 0.333! load imb.: force 12.1% pme mesh/force 1.150 Step Time 15655000 31310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56453e+03 2.44828e+04 1.80445e+04 1.81138e+02 3.39155e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55925e+04 -2.56763e+03 -2.58537e+05 6.13864e+02 -1.44234e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46075e+04 -8.96261e+04 5.09990e+05 2.92291e+02 1.59137e+02 Constr. rmsd 3.02037e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15655999 vol min/aver 0.332! load imb.: force 10.1% pme mesh/force 1.138 Step Time 15656000 31312.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46257e+03 2.44264e+04 1.82329e+04 1.98368e+02 3.51786e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57547e+04 -2.65657e+03 -2.58891e+05 6.12064e+02 -1.44343e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47674e+04 -8.95752e+04 5.10021e+05 2.93146e+02 1.29732e+02 Constr. rmsd 2.91606e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15656999 vol min/aver 0.336! load imb.: force 10.1% pme mesh/force 1.163 Step Time 15657000 31314.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34551e+03 2.44030e+04 1.80246e+04 1.71830e+02 3.43486e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57810e+04 -2.52085e+03 -2.58655e+05 6.01303e+02 -1.44414e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59049e+04 -8.85091e+04 5.10026e+05 2.99235e+02 5.99243e+02 Constr. rmsd 3.09805e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15657999 vol min/aver 0.311! load imb.: force 11.9% pme mesh/force 1.135 Step Time 15658000 31316.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50643e+03 2.43104e+04 1.80432e+04 2.02746e+02 3.43368e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57848e+04 -2.24391e+03 -2.58792e+05 6.33747e+02 -1.44121e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55866e+04 -8.85348e+04 5.10074e+05 2.97531e+02 3.37223e+02 Constr. rmsd 3.05824e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15658999 vol min/aver 0.315! load imb.: force 10.4% pme mesh/force 1.105 Step Time 15659000 31318.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.73931e+03 2.48584e+04 1.80869e+04 1.76032e+02 3.40822e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55502e+04 -2.83193e+03 -2.57837e+05 6.47013e+02 -1.43203e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53625e+04 -8.78407e+04 5.10024e+05 2.96332e+02 -4.31022e+02 Constr. rmsd 2.93972e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15659999 vol min/aver 0.342! load imb.: force 11.4% pme mesh/force 1.090 Step Time 15660000 31320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47561e+03 2.46738e+04 1.79055e+04 1.88382e+02 3.42750e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56041e+04 -2.25021e+03 -2.58397e+05 6.37803e+02 -1.43734e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53954e+04 -8.83391e+04 5.10009e+05 2.96508e+02 -3.58337e+01 Constr. rmsd 3.12777e-06 DD step 15660999 vol min/aver 0.327 load imb.: force 14.9% pme mesh/force 1.061 Step Time 15661000 31322.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52100e+03 2.43579e+04 1.82248e+04 2.00673e+02 3.43445e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55199e+04 -2.29591e+03 -2.58532e+05 6.14074e+02 -1.43955e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57281e+04 -8.82273e+04 5.10206e+05 2.98289e+02 5.35698e+01 Constr. rmsd 3.11718e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15661999 vol min/aver 0.328! load imb.: force 11.0% pme mesh/force 1.083 Step Time 15662000 31324.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42006e+03 2.43172e+04 1.80512e+04 2.04274e+02 3.56095e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56002e+04 -2.29987e+03 -2.58971e+05 6.29422e+02 -1.44488e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52112e+04 -8.92764e+04 5.10177e+05 2.95522e+02 3.10861e+02 Constr. rmsd 3.11008e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15662999 vol min/aver 0.325! load imb.: force 8.0% pme mesh/force 1.123 Step Time 15663000 31326.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26567e+03 2.42109e+04 1.78470e+04 1.51850e+02 3.38738e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58257e+04 -2.98756e+03 -2.58556e+05 5.94132e+02 -1.45261e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53996e+04 -8.98617e+04 5.10276e+05 2.96531e+02 -6.73099e+02 Constr. rmsd 3.03525e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15663999 vol min/aver 0.345! load imb.: force 10.2% pme mesh/force 1.117 Step Time 15664000 31328.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54167e+03 2.46604e+04 1.81206e+04 2.37782e+02 3.39875e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56151e+04 -2.96473e+03 -2.57422e+05 6.45192e+02 -1.43168e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47404e+04 -8.84272e+04 5.10225e+05 2.93002e+02 -5.46514e+02 Constr. rmsd 3.04431e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15664999 vol min/aver 0.351! load imb.: force 10.0% pme mesh/force 1.126 Step Time 15665000 31330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36758e+03 2.41241e+04 1.80641e+04 1.82207e+02 3.55812e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57281e+04 -2.46770e+03 -2.58286e+05 6.09758e+02 -1.44120e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58977e+04 -8.82225e+04 5.10388e+05 2.99196e+02 1.29223e+02 Constr. rmsd 2.98656e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15665999 vol min/aver 0.346! load imb.: force 11.2% pme mesh/force 1.115 Step Time 15666000 31332.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50272e+03 2.41566e+04 1.79208e+04 1.55842e+02 3.41559e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56369e+04 -1.82132e+03 -2.59216e+05 6.01297e+02 -1.44647e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49098e+04 -8.97375e+04 5.10346e+05 2.93909e+02 -4.60515e+02 Constr. rmsd 3.01801e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15666999 vol min/aver 0.339! load imb.: force 18.8% pme mesh/force 1.040 Step Time 15667000 31334.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32311e+03 2.39267e+04 1.79873e+04 1.59992e+02 3.49378e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57180e+04 -2.44111e+03 -2.59424e+05 6.04163e+02 -1.45652e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46472e+04 -9.10048e+04 5.10294e+05 2.92503e+02 -6.13153e+01 Constr. rmsd 2.90094e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15667999 vol min/aver 0.311! load imb.: force 12.0% pme mesh/force 1.077 Step Time 15668000 31336.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59725e+03 2.41469e+04 1.79547e+04 1.94718e+02 3.40028e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59131e+04 -2.67748e+03 -2.58672e+05 5.93558e+02 -1.44549e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52354e+04 -8.93138e+04 5.10264e+05 2.95651e+02 -3.70572e+02 Constr. rmsd 2.97523e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15668999 vol min/aver 0.340! load imb.: force 10.4% pme mesh/force 1.082 Step Time 15669000 31338.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35551e+03 2.41262e+04 1.80443e+04 1.64756e+02 3.36952e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56155e+04 -2.29916e+03 -2.58765e+05 6.38079e+02 -1.44751e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53249e+04 -8.94257e+04 5.10286e+05 2.96131e+02 -3.00243e+02 Constr. rmsd 2.90714e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15669999 vol min/aver 0.332! load imb.: force 10.5% pme mesh/force 1.119 Step Time 15670000 31340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55153e+03 2.35517e+04 1.79443e+04 2.00504e+02 3.56154e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59406e+04 -2.12307e+03 -2.59467e+05 6.44917e+02 -1.45195e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49679e+04 -9.02268e+04 5.10426e+05 2.94220e+02 1.58000e+02 Constr. rmsd 2.99866e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15670999 vol min/aver 0.347! load imb.: force 13.5% pme mesh/force 1.113 Step Time 15671000 31342.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56676e+03 2.43762e+04 1.81267e+04 1.84582e+02 3.38310e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58490e+04 -2.81386e+03 -2.57782e+05 6.17662e+02 -1.43491e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53765e+04 -8.81148e+04 5.10417e+05 2.96407e+02 4.99312e+01 Constr. rmsd 2.92361e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15671999 vol min/aver 0.359! load imb.: force 9.5% pme mesh/force 1.106 Step Time 15672000 31344.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38480e+03 2.42364e+04 1.80436e+04 2.60218e+02 3.51219e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58758e+04 -1.99849e+03 -2.58743e+05 6.79760e+02 -1.43749e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53176e+04 -8.84312e+04 5.10640e+05 2.96092e+02 3.39028e+02 Constr. rmsd 3.06196e-06 DD step 15672999 vol min/aver 0.325 load imb.: force 14.9% pme mesh/force 1.108 Step Time 15673000 31346.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60040e+03 2.44328e+04 1.80537e+04 2.18481e+02 3.39556e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56846e+04 -2.85989e+03 -2.57845e+05 6.67818e+02 -1.43652e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47076e+04 -8.89442e+04 5.10678e+05 2.92826e+02 -2.73703e+02 Constr. rmsd 2.99134e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15673999 vol min/aver 0.328! load imb.: force 13.7% pme mesh/force 1.076 Step Time 15674000 31348.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30361e+03 2.40383e+04 1.80086e+04 1.57669e+02 3.39686e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56264e+04 -2.45936e+03 -2.58832e+05 6.67225e+02 -1.45093e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50094e+04 -9.00831e+04 5.10734e+05 2.94442e+02 -1.79239e+01 Constr. rmsd 3.02104e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15674999 vol min/aver 0.339! load imb.: force 10.1% pme mesh/force 1.087 Step Time 15675000 31350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60727e+03 2.41762e+04 1.79872e+04 2.23310e+02 3.43303e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59647e+04 -2.36585e+03 -2.58414e+05 5.97226e+02 -1.43790e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53410e+04 -8.84495e+04 5.10874e+05 2.96217e+02 1.99362e+02 Constr. rmsd 2.95246e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15675999 vol min/aver 0.342! load imb.: force 11.2% pme mesh/force 1.098 Step Time 15676000 31352.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39537e+03 2.44963e+04 1.79474e+04 2.19620e+02 3.40066e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60277e+04 -3.28345e+03 -2.57913e+05 6.28980e+02 -1.44080e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52917e+04 -8.87884e+04 5.11072e+05 2.95953e+02 -1.71869e+02 Constr. rmsd 3.16288e-06 DD step 15676999 vol min/aver 0.337 load imb.: force 10.1% pme mesh/force 1.131 Step Time 15677000 31354.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68526e+03 2.41127e+04 1.81720e+04 1.77478e+02 3.41747e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61227e+04 -2.32250e+03 -2.59354e+05 6.67999e+02 -1.44321e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51291e+04 -8.91922e+04 5.11005e+05 2.95083e+02 -6.56541e+01 Constr. rmsd 2.94739e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15677999 vol min/aver 0.334! load imb.: force 9.8% pme mesh/force 1.104 Step Time 15678000 31356.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43363e+03 2.46580e+04 1.81171e+04 2.22494e+02 3.54045e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60658e+04 -2.21780e+03 -2.59710e+05 6.56126e+02 -1.44234e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42317e+04 -9.00020e+04 5.11056e+05 2.90279e+02 3.60261e+02 Constr. rmsd 2.95667e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15678999 vol min/aver 0.336! load imb.: force 11.3% pme mesh/force 1.111 Step Time 15679000 31358.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47751e+03 2.43108e+04 1.81755e+04 1.93696e+02 3.55769e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59606e+04 -1.91516e+03 -2.59876e+05 6.50806e+02 -1.44465e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45700e+04 -8.98947e+04 5.11169e+05 2.92090e+02 3.57956e+02 Constr. rmsd 2.86753e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15679999 vol min/aver 0.355! load imb.: force 12.8% pme mesh/force 1.118 Step Time 15680000 31360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29229e+03 2.46981e+04 1.81863e+04 2.08903e+02 3.38029e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60604e+04 -2.33287e+03 -2.59167e+05 6.52933e+02 -1.44021e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47075e+04 -8.93132e+04 5.11099e+05 2.92826e+02 1.06857e+02 Constr. rmsd 2.89309e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15680999 vol min/aver 0.335! load imb.: force 9.2% pme mesh/force 1.127 Step Time 15681000 31362.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51161e+03 2.43217e+04 1.81012e+04 1.59222e+02 3.46175e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60169e+04 -2.27589e+03 -2.58958e+05 6.03268e+02 -1.44058e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50618e+04 -8.89960e+04 5.11108e+05 2.94722e+02 -3.33409e+02 Constr. rmsd 2.95592e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15681999 vol min/aver 0.358! load imb.: force 11.1% pme mesh/force 1.090 Step Time 15682000 31364.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40015e+03 2.42322e+04 1.79545e+04 1.42782e+02 3.49989e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59422e+04 -2.06460e+03 -2.59728e+05 6.00247e+02 -1.45020e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57348e+04 -8.92855e+04 5.11163e+05 2.98325e+02 2.43404e+02 Constr. rmsd 3.03032e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15682999 vol min/aver 0.349! load imb.: force 19.9% pme mesh/force 0.995 Step Time 15683000 31366.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66034e+03 2.43248e+04 1.79935e+04 1.71368e+02 3.42088e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57903e+04 -2.10137e+03 -2.59252e+05 6.11066e+02 -1.44381e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49994e+04 -8.93817e+04 5.11157e+05 2.94388e+02 -1.34304e+02 Constr. rmsd 3.08714e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15683999 vol min/aver 0.355! load imb.: force 17.8% pme mesh/force 1.026 Step Time 15684000 31368.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33023e+03 2.40037e+04 1.82637e+04 2.01979e+02 3.48863e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58812e+04 -2.43277e+03 -2.59770e+05 6.19520e+02 -1.45414e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50950e+04 -9.03193e+04 5.11072e+05 2.94900e+02 -1.65965e+02 Constr. rmsd 2.91784e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15684999 vol min/aver 0.341! load imb.: force 13.4% pme mesh/force 1.112 Step Time 15685000 31370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41144e+03 2.38399e+04 1.80426e+04 1.98196e+02 3.52522e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60457e+04 -1.32508e+03 -2.60127e+05 5.68164e+02 -1.44821e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55084e+04 -8.93127e+04 5.11142e+05 2.97113e+02 5.92829e+02 Constr. rmsd 2.97058e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15685999 vol min/aver 0.357! load imb.: force 11.0% pme mesh/force 1.093 Step Time 15686000 31372.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49109e+03 2.43889e+04 1.80243e+04 2.34324e+02 3.39512e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56780e+04 -2.41873e+03 -2.58767e+05 6.40192e+02 -1.44334e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48008e+04 -8.95329e+04 5.11251e+05 2.93325e+02 1.99061e+01 Constr. rmsd 2.95355e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15686999 vol min/aver 0.334! load imb.: force 11.2% pme mesh/force 1.142 Step Time 15687000 31374.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67544e+03 2.44595e+04 1.83174e+04 1.82017e+02 3.39043e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57637e+04 -2.38420e+03 -2.59437e+05 6.03616e+02 -1.44429e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54885e+04 -8.89402e+04 5.11411e+05 2.97006e+02 -3.58574e+02 Constr. rmsd 3.00453e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15687999 vol min/aver 0.347! load imb.: force 8.7% pme mesh/force 1.128 Step Time 15688000 31376.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57692e+03 2.47921e+04 1.80926e+04 2.22521e+02 3.41183e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57639e+04 -2.30096e+03 -2.58779e+05 6.11898e+02 -1.43609e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53193e+04 -8.82892e+04 5.11255e+05 2.96101e+02 -2.08606e+02 Constr. rmsd 2.98435e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15688999 vol min/aver 0.349! load imb.: force 10.5% pme mesh/force 1.130 Step Time 15689000 31378.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63646e+03 2.43487e+04 1.80476e+04 1.79147e+02 3.47520e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58098e+04 -2.11620e+03 -2.58811e+05 5.91495e+02 -1.43838e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48489e+04 -8.89896e+04 5.11321e+05 2.93583e+02 8.44489e+01 Constr. rmsd 2.95134e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15689999 vol min/aver 0.354! load imb.: force 11.1% pme mesh/force 1.111 Step Time 15690000 31380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32911e+03 2.42339e+04 1.80283e+04 1.90133e+02 3.46142e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58761e+04 -2.80330e+03 -2.58951e+05 6.17016e+02 -1.45019e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48581e+04 -9.01607e+04 5.11588e+05 2.93632e+02 5.25742e+01 Constr. rmsd 2.96381e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15690999 vol min/aver 0.349! load imb.: force 9.2% pme mesh/force 1.088 Step Time 15691000 31382.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39571e+03 2.45691e+04 1.80612e+04 1.75792e+02 3.39880e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56072e+04 -1.92571e+03 -2.58564e+05 6.20597e+02 -1.43662e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55973e+04 -8.80644e+04 5.11461e+05 2.97589e+02 6.25643e+02 Constr. rmsd 3.05149e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15691999 vol min/aver 0.329! load imb.: force 11.7% pme mesh/force 1.093 Step Time 15692000 31384.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64995e+03 2.45724e+04 1.81217e+04 1.66867e+02 3.38134e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54936e+04 -2.30298e+03 -2.58652e+05 6.03526e+02 -1.43965e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52137e+04 -8.87514e+04 5.11476e+05 2.95536e+02 -6.89597e+01 Constr. rmsd 2.96650e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15692999 vol min/aver 0.317! load imb.: force 13.7% pme mesh/force 1.090 Step Time 15693000 31386.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47262e+03 2.42993e+04 1.81283e+04 1.91627e+02 3.46285e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55373e+04 -2.20939e+03 -2.59351e+05 6.05117e+02 -1.44863e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51377e+04 -8.97254e+04 5.11417e+05 2.95129e+02 -3.86088e+01 Constr. rmsd 2.93129e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15693999 vol min/aver 0.340! load imb.: force 11.5% pme mesh/force 1.030 Step Time 15694000 31388.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64886e+03 2.40065e+04 1.80036e+04 1.35832e+02 3.48732e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56649e+04 -2.38753e+03 -2.58347e+05 5.93786e+02 -1.44194e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55123e+04 -8.86818e+04 5.11400e+05 2.97134e+02 5.41938e+01 Constr. rmsd 3.02281e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15694999 vol min/aver 0.346! load imb.: force 13.7% pme mesh/force 1.091 Step Time 15695000 31390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51693e+03 2.40243e+04 1.81264e+04 1.65515e+02 3.55043e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58818e+04 -1.54832e+03 -2.60047e+05 6.23769e+02 -1.44706e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52293e+04 -8.94768e+04 5.11560e+05 2.95619e+02 3.49823e+02 Constr. rmsd 3.01805e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15695999 vol min/aver 0.339! load imb.: force 14.9% pme mesh/force 1.094 Step Time 15696000 31392.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51474e+03 2.37520e+04 1.79646e+04 1.72228e+02 3.50451e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58870e+04 -2.14613e+03 -2.59165e+05 5.74944e+02 -1.44941e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56068e+04 -8.93345e+04 5.11556e+05 2.97640e+02 2.78041e+02 Constr. rmsd 3.05008e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15696999 vol min/aver 0.348! load imb.: force 11.6% pme mesh/force 1.104 Step Time 15697000 31394.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55457e+03 2.41403e+04 1.81553e+04 1.98257e+02 3.44201e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56995e+04 -2.84738e+03 -2.58215e+05 6.31646e+02 -1.44241e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51769e+04 -8.90640e+04 5.11445e+05 2.95338e+02 -3.63160e+02 Constr. rmsd 3.02795e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15697999 vol min/aver 0.335! load imb.: force 11.9% pme mesh/force 1.104 Step Time 15698000 31396.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55388e+03 2.44732e+04 1.81611e+04 2.10772e+02 3.40942e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58226e+04 -2.16405e+03 -2.59095e+05 6.78222e+02 -1.43949e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48219e+04 -8.91275e+04 5.11671e+05 2.93438e+02 2.03118e+02 Constr. rmsd 2.95294e-06 DD step 15698999 vol min/aver 0.348 load imb.: force 13.0% pme mesh/force 1.082 Step Time 15699000 31398.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47661e+03 2.46596e+04 1.81534e+04 1.97840e+02 3.44629e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55897e+04 -1.80126e+03 -2.58942e+05 6.44758e+02 -1.43575e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48888e+04 -8.86863e+04 5.11737e+05 2.93796e+02 7.05672e+02 Constr. rmsd 3.07867e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15699999 vol min/aver 0.322! load imb.: force 10.6% pme mesh/force 1.068 Step Time 15700000 31400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52208e+03 2.43085e+04 1.82539e+04 2.01317e+02 3.47738e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59389e+04 -2.62006e+03 -2.59021e+05 6.71196e+02 -1.44268e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55778e+04 -8.86900e+04 5.11733e+05 2.97484e+02 -4.45791e+01 Constr. rmsd 2.99129e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15700999 vol min/aver 0.309! load imb.: force 14.4% pme mesh/force 1.065 Step Time 15701000 31402.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64760e+03 2.40723e+04 1.79453e+04 2.05440e+02 3.41438e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60907e+04 -2.21967e+03 -2.59167e+05 5.88143e+02 -1.44423e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51163e+04 -8.93065e+04 5.11926e+05 2.95014e+02 -6.57980e+00 Constr. rmsd 3.04636e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15701999 vol min/aver 0.325! load imb.: force 10.4% pme mesh/force 1.078 Step Time 15702000 31404.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51824e+03 2.39839e+04 1.79664e+04 2.16702e+02 3.41692e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58205e+04 -3.14546e+03 -2.58253e+05 5.85397e+02 -1.44890e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47680e+04 -9.01221e+04 5.11817e+05 2.93150e+02 -6.54247e+02 Constr. rmsd 2.99630e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15702999 vol min/aver 0.330! load imb.: force 10.5% pme mesh/force 1.116 Step Time 15703000 31406.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52375e+03 2.43615e+04 1.81711e+04 1.89580e+02 3.41826e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55803e+04 -1.65038e+03 -2.59483e+05 6.15605e+02 -1.44274e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47819e+04 -8.94917e+04 5.11790e+05 2.93224e+02 3.67455e+02 Constr. rmsd 3.00870e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15703999 vol min/aver 0.306! load imb.: force 9.5% pme mesh/force 1.084 Step Time 15704000 31408.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40219e+03 2.43423e+04 1.82462e+04 1.78279e+02 3.47947e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56376e+04 -2.59239e+03 -2.58344e+05 6.03744e+02 -1.44047e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52686e+04 -8.87785e+04 5.11871e+05 2.95829e+02 -6.42028e+01 Constr. rmsd 3.07995e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15704999 vol min/aver 0.311! load imb.: force 11.8% pme mesh/force 1.115 Step Time 15705000 31410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36596e+03 2.47704e+04 1.80761e+04 1.53327e+02 3.41467e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55272e+04 -3.04457e+03 -2.57750e+05 6.33429e+02 -1.43854e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49321e+04 -8.89214e+04 5.11896e+05 2.94028e+02 -1.21316e+02 Constr. rmsd 2.99818e-06 DD step 15705999 vol min/aver 0.315 load imb.: force 12.0% pme mesh/force 1.117 Step Time 15706000 31412.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39185e+03 2.42285e+04 1.79964e+04 1.76385e+02 3.39323e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54997e+04 -2.64670e+03 -2.58589e+05 6.35342e+02 -1.44914e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50755e+04 -8.98383e+04 5.12013e+05 2.94795e+02 -3.54422e+02 Constr. rmsd 3.04171e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15706999 vol min/aver 0.314! load imb.: force 8.4% pme mesh/force 1.101 Step Time 15707000 31414.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42075e+03 2.44384e+04 1.81795e+04 1.76734e+02 3.44455e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56145e+04 -2.11798e+03 -2.58676e+05 6.23281e+02 -1.43897e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48508e+04 -8.90458e+04 5.12094e+05 2.93593e+02 -6.87696e+01 Constr. rmsd 2.89552e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15707999 vol min/aver 0.316! load imb.: force 9.1% pme mesh/force 1.094 Step Time 15708000 31416.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45809e+03 2.42289e+04 1.80324e+04 2.14190e+02 3.38725e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57081e+04 -2.64289e+03 -2.58723e+05 5.96070e+02 -1.44741e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45543e+04 -9.01865e+04 5.12127e+05 2.92006e+02 -1.97325e+02 Constr. rmsd 2.90334e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15708999 vol min/aver 0.312! load imb.: force 9.2% pme mesh/force 1.111 Step Time 15709000 31418.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39127e+03 2.42685e+04 1.79917e+04 2.13193e+02 3.43339e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58164e+04 -2.10513e+03 -2.59141e+05 6.24373e+02 -1.44507e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55235e+04 -8.89837e+04 5.12158e+05 2.97193e+02 -1.59907e+02 Constr. rmsd 2.84343e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15709999 vol min/aver 0.313! load imb.: force 10.9% pme mesh/force 1.088 Step Time 15710000 31420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45413e+03 2.44214e+04 1.80919e+04 2.31899e+02 3.42569e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57323e+04 -2.19593e+03 -2.59311e+05 5.71824e+02 -1.44578e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50791e+04 -8.94988e+04 5.12287e+05 2.94815e+02 2.69685e+02 Constr. rmsd 2.85720e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15710999 vol min/aver 0.306! load imb.: force 11.4% pme mesh/force 1.064 Step Time 15711000 31422.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44396e+03 2.44140e+04 1.81658e+04 1.74734e+02 3.56837e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58060e+04 -2.47656e+03 -2.58892e+05 5.82703e+02 -1.44213e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57172e+04 -8.84957e+04 5.12374e+05 2.98230e+02 6.08307e+02 Constr. rmsd 3.09397e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15711999 vol min/aver 0.314! load imb.: force 12.5% pme mesh/force 1.102 Step Time 15712000 31424.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64302e+03 2.48048e+04 1.81790e+04 1.59228e+02 3.41383e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54881e+04 -3.09592e+03 -2.57460e+05 6.26055e+02 -1.43242e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56879e+04 -8.75543e+04 5.12302e+05 2.98074e+02 -4.89304e+02 Constr. rmsd 2.83307e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15712999 vol min/aver 0.318! load imb.: force 11.4% pme mesh/force 1.114 Step Time 15713000 31426.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48051e+03 2.42032e+04 1.78907e+04 1.72671e+02 3.47834e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57709e+04 -1.90670e+03 -2.59306e+05 6.00238e+02 -1.44616e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50255e+04 -8.95907e+04 5.12362e+05 2.94528e+02 1.82508e+02 Constr. rmsd 2.90091e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15713999 vol min/aver 0.326! load imb.: force 10.7% pme mesh/force 1.072 Step Time 15714000 31428.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36734e+03 2.41259e+04 1.81214e+04 2.12284e+02 3.51494e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55374e+04 -2.23183e+03 -2.58981e+05 5.57094e+02 -1.44777e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46945e+04 -9.00823e+04 5.12317e+05 2.92756e+02 -7.71484e+01 Constr. rmsd 2.98073e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15714999 vol min/aver 0.312! load imb.: force 10.2% pme mesh/force 1.133 Step Time 15715000 31430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53327e+03 2.39138e+04 1.81342e+04 1.57111e+02 3.48176e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56552e+04 -1.79192e+03 -2.60008e+05 5.50749e+02 -1.45374e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41505e+04 -9.12235e+04 5.12345e+05 2.89845e+02 3.20680e+02 Constr. rmsd 2.89527e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15715999 vol min/aver 0.316! load imb.: force 11.8% pme mesh/force 1.134 Step Time 15716000 31432.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55933e+03 2.44479e+04 1.81855e+04 1.82163e+02 3.38280e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53608e+04 -2.29835e+03 -2.58544e+05 5.90642e+02 -1.44134e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52660e+04 -8.88676e+04 5.12295e+05 2.95815e+02 -1.90894e+02 Constr. rmsd 2.90374e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15716999 vol min/aver 0.313! load imb.: force 9.1% pme mesh/force 1.116 Step Time 15717000 31434.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45593e+03 2.41194e+04 1.81424e+04 1.62835e+02 3.43831e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56550e+04 -2.64271e+03 -2.58188e+05 6.34306e+02 -1.44222e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57810e+04 -8.84414e+04 5.12380e+05 2.98572e+02 -1.10277e+02 Constr. rmsd 2.98862e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15717999 vol min/aver 0.301! load imb.: force 9.8% pme mesh/force 1.075 Step Time 15718000 31436.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54645e+03 2.43171e+04 1.79449e+04 2.00610e+02 3.48016e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55184e+04 -2.15945e+03 -2.58446e+05 5.88515e+02 -1.44010e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54693e+04 -8.85404e+04 5.12482e+05 2.96903e+02 1.11245e+02 Constr. rmsd 2.98997e-06 DD step 15718999 vol min/aver 0.324 load imb.: force 12.9% pme mesh/force 1.094 Step Time 15719000 31438.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33646e+03 2.42752e+04 1.81650e+04 2.25131e+02 3.52399e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59395e+04 -2.67857e+03 -2.58775e+05 6.05833e+02 -1.44382e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56812e+04 -8.87010e+04 5.12561e+05 2.98038e+02 2.02753e+02 Constr. rmsd 2.95439e-06 DD step 15719999 vol min/aver 0.324 load imb.: force 12.4% pme mesh/force 1.082 Step Time 15720000 31440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37658e+03 2.44311e+04 1.81427e+04 1.84194e+02 3.51602e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59673e+04 -2.37536e+03 -2.58935e+05 6.22163e+02 -1.44070e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49044e+04 -8.91659e+04 5.12470e+05 2.93880e+02 -2.33644e+01 Constr. rmsd 3.07366e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15720999 vol min/aver 0.363! load imb.: force 15.5% pme mesh/force 1.022 Step Time 15721000 31442.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49843e+03 2.43812e+04 1.81303e+04 2.40812e+02 3.48978e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58355e+04 -2.54642e+03 -2.58888e+05 6.02438e+02 -1.44256e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58637e+04 -8.83920e+04 5.12596e+05 2.99015e+02 -1.16814e+02 Constr. rmsd 3.05511e-06 DD step 15721999 vol min/aver 0.362 load imb.: force 11.8% pme mesh/force 1.052 Step Time 15722000 31444.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54157e+03 2.45233e+04 1.79368e+04 1.86009e+02 3.42326e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60096e+04 -2.53253e+03 -2.58606e+05 5.90283e+02 -1.43928e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55620e+04 -8.83661e+04 5.12634e+05 2.97400e+02 -1.39153e+02 Constr. rmsd 2.97520e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15722999 vol min/aver 0.343! load imb.: force 8.9% pme mesh/force 1.080 Step Time 15723000 31446.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51294e+03 2.40261e+04 1.81587e+04 1.91275e+02 3.38402e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60568e+04 -2.33190e+03 -2.59019e+05 6.21868e+02 -1.44399e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52411e+04 -8.91579e+04 5.12650e+05 2.95682e+02 -7.94019e+01 Constr. rmsd 2.91108e-06 DD step 15723999 vol min/aver 0.333 load imb.: force 11.6% pme mesh/force 1.077 Step Time 15724000 31448.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45100e+03 2.40317e+04 1.78528e+04 1.79684e+02 3.39797e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58486e+04 -2.13824e+03 -2.58879e+05 6.03528e+02 -1.44652e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44885e+04 -9.01631e+04 5.12551e+05 2.91654e+02 8.66644e+00 Constr. rmsd 2.87959e-06 DD step 15724999 vol min/aver 0.332 load imb.: force 9.7% pme mesh/force 1.132 Step Time 15725000 31450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53659e+03 2.39527e+04 1.80243e+04 2.01251e+02 3.41191e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59868e+04 -2.25859e+03 -2.59263e+05 5.88727e+02 -1.44819e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45089e+04 -9.03101e+04 5.12533e+05 2.91763e+02 -4.52439e+02 Constr. rmsd 2.87097e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15725999 vol min/aver 0.350! load imb.: force 10.1% pme mesh/force 1.093 Step Time 15726000 31452.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56865e+03 2.40304e+04 1.79384e+04 1.90385e+02 3.48429e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58860e+04 -2.68651e+03 -2.58041e+05 5.82634e+02 -1.44047e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53632e+04 -8.86839e+04 5.12561e+05 2.96335e+02 1.71917e+02 Constr. rmsd 3.05972e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15726999 vol min/aver 0.341! load imb.: force 8.8% pme mesh/force 1.131 Step Time 15727000 31454.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56680e+03 2.40959e+04 1.81450e+04 1.76526e+02 3.31786e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60227e+04 -2.43883e+03 -2.58925e+05 6.20109e+02 -1.44419e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61193e+04 -8.82996e+04 5.12744e+05 3.00383e+02 -4.21828e+02 Constr. rmsd 3.03855e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15727999 vol min/aver 0.328! load imb.: force 10.2% pme mesh/force 1.118 Step Time 15728000 31456.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37574e+03 2.41753e+04 1.80177e+04 1.93589e+02 3.50336e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60396e+04 -2.97412e+03 -2.59237e+05 6.38109e+02 -1.45268e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55087e+04 -8.97588e+04 5.12854e+05 2.97114e+02 -5.67097e+01 Constr. rmsd 3.08115e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15728999 vol min/aver 0.351! load imb.: force 10.4% pme mesh/force 1.097 Step Time 15729000 31458.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67740e+03 2.46444e+04 1.79765e+04 2.08522e+02 3.26146e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58228e+04 -1.73512e+03 -2.59243e+05 6.47048e+02 -1.43740e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62434e+04 -8.74967e+04 5.12875e+05 3.01047e+02 -6.12238e+01 Constr. rmsd 3.05151e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15729999 vol min/aver 0.354! load imb.: force 12.4% pme mesh/force 1.149 Step Time 15730000 31460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53735e+03 2.42616e+04 1.80768e+04 1.92239e+02 3.39599e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59413e+04 -2.61411e+03 -2.58751e+05 6.32962e+02 -1.44327e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54480e+04 -8.88790e+04 5.12920e+05 2.96790e+02 -2.34195e+02 Constr. rmsd 3.04532e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15730999 vol min/aver 0.339! load imb.: force 11.2% pme mesh/force 1.094 Step Time 15731000 31462.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53205e+03 2.43309e+04 1.79807e+04 1.74547e+02 3.42515e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61914e+04 -2.31846e+03 -2.59033e+05 6.26579e+02 -1.44090e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51817e+04 -8.89081e+04 5.12828e+05 2.95364e+02 1.40093e+02 Constr. rmsd 3.01080e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15731999 vol min/aver 0.331! load imb.: force 9.3% pme mesh/force 1.113 Step Time 15732000 31464.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55181e+03 2.40177e+04 1.79835e+04 1.78291e+02 3.44607e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58016e+04 -2.40310e+03 -2.58719e+05 5.95534e+02 -1.44548e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49155e+04 -8.96324e+04 5.12855e+05 2.93939e+02 -4.11488e+02 Constr. rmsd 2.97649e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15732999 vol min/aver 0.330! load imb.: force 12.5% pme mesh/force 1.104 Step Time 15733000 31466.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43383e+03 2.44223e+04 1.80018e+04 1.66929e+02 3.46135e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55856e+04 -1.87195e+03 -2.59531e+05 6.14790e+02 -1.44717e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55386e+04 -8.91780e+04 5.13044e+05 2.97275e+02 4.08521e+02 Constr. rmsd 2.94996e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15733999 vol min/aver 0.347! load imb.: force 12.3% pme mesh/force 1.111 Step Time 15734000 31468.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52303e+03 2.41527e+04 1.80431e+04 1.98239e+02 3.47830e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57063e+04 -2.29163e+03 -2.59179e+05 6.05763e+02 -1.44764e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52983e+04 -8.94653e+04 5.13093e+05 2.95989e+02 -1.87030e+02 Constr. rmsd 3.05468e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15734999 vol min/aver 0.341! load imb.: force 10.6% pme mesh/force 1.129 Step Time 15735000 31470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41779e+03 2.42025e+04 1.79260e+04 1.78974e+02 3.56607e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58237e+04 -2.39022e+03 -2.59456e+05 5.97632e+02 -1.45133e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45693e+04 -9.05638e+04 5.13148e+05 2.92086e+02 2.67069e+02 Constr. rmsd 2.84200e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15735999 vol min/aver 0.334! load imb.: force 10.7% pme mesh/force 1.121 Step Time 15736000 31472.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51579e+03 2.42795e+04 1.80302e+04 1.86472e+02 3.51076e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56589e+04 -2.29469e+03 -2.59513e+05 6.13117e+02 -1.45013e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46921e+04 -9.03209e+04 5.13235e+05 2.92744e+02 4.70820e+02 Constr. rmsd 2.98269e-06 DD step 15736999 vol min/aver 0.333 load imb.: force 13.0% pme mesh/force 1.077 Step Time 15737000 31474.00000 Writing checkpoint, step 15737000 at Thu Mar 9 15:50:43 2023 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52684e+03 2.41893e+04 1.80239e+04 1.77412e+02 3.39089e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58927e+04 -2.07901e+03 -2.59388e+05 6.01981e+02 -1.44664e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.40824e+04 -9.05811e+04 5.13220e+05 2.89480e+02 -9.69630e+01 Constr. rmsd 2.80841e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15737999 vol min/aver 0.330! load imb.: force 11.9% pme mesh/force 1.077 Step Time 15738000 31476.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47094e+03 2.42684e+04 1.80048e+04 1.92667e+02 3.46466e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61397e+04 -2.59166e+03 -2.59146e+05 5.81586e+02 -1.44615e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48967e+04 -8.97185e+04 5.13255e+05 2.93839e+02 1.58383e+02 Constr. rmsd 2.95974e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15738999 vol min/aver 0.328! load imb.: force 13.9% pme mesh/force 1.089 Step Time 15739000 31478.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55241e+03 2.45082e+04 1.80528e+04 1.69561e+02 3.43149e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59487e+04 -2.43165e+03 -2.59152e+05 6.12360e+02 -1.44308e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52610e+04 -8.90472e+04 5.13320e+05 2.95789e+02 1.61426e+02 Constr. rmsd 3.01020e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15739999 vol min/aver 0.341! load imb.: force 9.1% pme mesh/force 1.170 Step Time 15740000 31480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53527e+03 2.44739e+04 1.77776e+04 2.05930e+02 3.48651e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59307e+04 -2.26961e+03 -2.59535e+05 5.96196e+02 -1.44799e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50636e+04 -8.97351e+04 5.13463e+05 2.94732e+02 3.20672e+02 Constr. rmsd 2.91977e-06 DD step 15740999 vol min/aver 0.325 load imb.: force 9.6% pme mesh/force 1.073 Step Time 15741000 31482.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40638e+03 2.42089e+04 1.80752e+04 1.87629e+02 3.54566e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57098e+04 -2.44059e+03 -2.59336e+05 6.21656e+02 -1.45021e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51128e+04 -8.99086e+04 5.13453e+05 2.94995e+02 2.00938e+02 Constr. rmsd 2.89908e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15741999 vol min/aver 0.322! load imb.: force 10.8% pme mesh/force 1.089 Step Time 15742000 31484.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61601e+03 2.46411e+04 1.80615e+04 1.60850e+02 3.43909e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58961e+04 -2.73722e+03 -2.58089e+05 6.19878e+02 -1.43392e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55274e+04 -8.78647e+04 5.13438e+05 2.97215e+02 1.84801e+02 Constr. rmsd 2.87239e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15742999 vol min/aver 0.354! load imb.: force 10.5% pme mesh/force 1.094 Step Time 15743000 31486.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49291e+03 2.44566e+04 1.80475e+04 1.95953e+02 3.46967e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58675e+04 -2.67768e+03 -2.58486e+05 6.52247e+02 -1.43982e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54541e+04 -8.85275e+04 5.13391e+05 2.96822e+02 -3.76505e+02 Constr. rmsd 3.07178e-06 DD step 15743999 vol min/aver 0.342 load imb.: force 10.4% pme mesh/force 1.121 Step Time 15744000 31488.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60173e+03 2.46405e+04 1.80555e+04 1.79267e+02 3.36343e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55665e+04 -2.09578e+03 -2.58914e+05 6.41145e+02 -1.43961e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50245e+04 -8.89368e+04 5.13459e+05 2.94523e+02 -3.66634e+02 Constr. rmsd 2.97268e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15744999 vol min/aver 0.349! load imb.: force 10.6% pme mesh/force 1.072 Step Time 15745000 31490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40033e+03 2.47215e+04 1.80818e+04 1.91499e+02 3.46054e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58568e+04 -3.46064e+03 -2.58257e+05 6.31649e+02 -1.44374e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47767e+04 -8.95969e+04 5.13637e+05 2.93196e+02 -1.91881e+02 Constr. rmsd 2.99128e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15745999 vol min/aver 0.344! load imb.: force 12.4% pme mesh/force 1.096 Step Time 15746000 31492.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49017e+03 2.41865e+04 1.79150e+04 2.37738e+02 3.48749e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60803e+04 -2.53781e+03 -2.58815e+05 6.21891e+02 -1.44333e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56067e+04 -8.87267e+04 5.13440e+05 2.97639e+02 -4.48507e+02 Constr. rmsd 3.08895e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15746999 vol min/aver 0.335! load imb.: force 11.2% pme mesh/force 1.089 Step Time 15747000 31494.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33919e+03 2.43212e+04 1.78703e+04 1.78248e+02 3.39624e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57089e+04 -2.22666e+03 -2.58685e+05 6.58920e+02 -1.44438e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59207e+04 -8.85174e+04 5.13533e+05 2.99320e+02 -1.03025e+02 Constr. rmsd 3.13224e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15747999 vol min/aver 0.338! load imb.: force 10.2% pme mesh/force 1.095 Step Time 15748000 31496.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52474e+03 2.41718e+04 1.80713e+04 1.90607e+02 3.34209e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57648e+04 -1.79052e+03 -2.59665e+05 5.83801e+02 -1.44806e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53489e+04 -8.94572e+04 5.13441e+05 2.96259e+02 -2.36029e+01 Constr. rmsd 2.88019e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15748999 vol min/aver 0.341! load imb.: force 9.1% pme mesh/force 1.072 Step Time 15749000 31498.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52464e+03 2.42125e+04 1.80932e+04 1.69041e+02 3.54795e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59304e+04 -2.10708e+03 -2.58584e+05 6.23163e+02 -1.43590e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54416e+04 -8.81488e+04 5.13573e+05 2.96756e+02 8.35125e+00 Constr. rmsd 3.01414e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15749999 vol min/aver 0.335! load imb.: force 10.2% pme mesh/force 1.100 Step Time 15750000 31500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58683e+03 2.43140e+04 1.80949e+04 1.98708e+02 3.42987e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56054e+04 -2.43258e+03 -2.58586e+05 5.90473e+02 -1.44198e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58399e+04 -8.83585e+04 5.13724e+05 2.98887e+02 -3.58707e+01 Constr. rmsd 3.05722e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15750999 vol min/aver 0.326! load imb.: force 10.6% pme mesh/force 1.098 Step Time 15751000 31502.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69569e+03 2.48433e+04 1.80319e+04 2.03467e+02 3.49855e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56151e+04 -2.61517e+03 -2.58209e+05 6.49620e+02 -1.43287e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61812e+04 -8.71054e+04 5.13745e+05 3.00714e+02 -2.21495e+02 Constr. rmsd 3.08257e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15751999 vol min/aver 0.329! load imb.: force 14.3% pme mesh/force 1.086 Step Time 15752000 31504.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63051e+03 2.41062e+04 1.81063e+04 1.48944e+02 3.56029e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56030e+04 -2.28994e+03 -2.59157e+05 5.98359e+02 -1.44693e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49275e+04 -8.97653e+04 5.13837e+05 2.94004e+02 2.96839e+02 Constr. rmsd 2.96816e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15752999 vol min/aver 0.329! load imb.: force 8.5% pme mesh/force 1.108 Step Time 15753000 31506.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50990e+03 2.43852e+04 1.81333e+04 1.81864e+02 3.50385e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57407e+04 -2.55002e+03 -2.58480e+05 6.21465e+02 -1.43954e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50630e+04 -8.88908e+04 5.13856e+05 2.94729e+02 3.59288e+02 Constr. rmsd 2.96002e-06 DD step 15753999 vol min/aver 0.331 load imb.: force 10.1% pme mesh/force 1.072 Step Time 15754000 31508.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42531e+03 2.42415e+04 1.79161e+04 2.13933e+02 3.52126e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58500e+04 -2.14381e+03 -2.58884e+05 6.38023e+02 -1.44221e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58461e+04 -8.83753e+04 5.13897e+05 2.98920e+02 3.90269e+02 Constr. rmsd 2.96229e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15754999 vol min/aver 0.306! load imb.: force 9.6% pme mesh/force 1.122 Step Time 15755000 31510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54921e+03 2.45464e+04 1.80742e+04 1.82788e+02 3.42981e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58660e+04 -1.97585e+03 -2.59007e+05 6.07263e+02 -1.43727e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58074e+04 -8.79200e+04 5.13749e+05 2.98713e+02 -4.37774e+01 Constr. rmsd 2.91872e-06 DD step 15755999 vol min/aver 0.324 load imb.: force 11.5% pme mesh/force 1.133 Step Time 15756000 31512.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43937e+03 2.44828e+04 1.79546e+04 2.13977e+02 3.43336e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56307e+04 -2.04465e+03 -2.58474e+05 6.25812e+02 -1.43738e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54555e+04 -8.82826e+04 5.13674e+05 2.96830e+02 1.51235e+02 Constr. rmsd 3.06202e-06 DD step 15756999 vol min/aver 0.340 load imb.: force 8.1% pme mesh/force 1.105 Step Time 15757000 31514.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45611e+03 2.44848e+04 1.82437e+04 2.14280e+02 3.49909e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55646e+04 -1.94476e+03 -2.58559e+05 6.10771e+02 -1.43431e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53928e+04 -8.80378e+04 5.13904e+05 2.96494e+02 -2.24519e+01 Constr. rmsd 3.05575e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15757999 vol min/aver 0.328! load imb.: force 14.1% pme mesh/force 1.143 Step Time 15758000 31516.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46855e+03 2.47482e+04 1.80473e+04 1.91049e+02 3.42893e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56439e+04 -2.65712e+03 -2.58166e+05 6.50906e+02 -1.43645e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60620e+04 -8.75827e+04 5.13916e+05 3.00076e+02 -3.15632e+02 Constr. rmsd 2.93595e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15758999 vol min/aver 0.335! load imb.: force 10.1% pme mesh/force 1.113 Step Time 15759000 31518.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43811e+03 2.46561e+04 1.79907e+04 1.74735e+02 3.37783e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57433e+04 -2.43006e+03 -2.58233e+05 6.23167e+02 -1.43659e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60569e+04 -8.76026e+04 5.14036e+05 3.00049e+02 3.91332e+01 Constr. rmsd 2.97304e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15759999 vol min/aver 0.342! load imb.: force 9.9% pme mesh/force 1.108 Step Time 15760000 31520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39047e+03 2.44071e+04 1.80161e+04 1.46905e+02 3.34863e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54936e+04 -2.91354e+03 -2.57819e+05 6.09689e+02 -1.44320e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55133e+04 -8.88070e+04 5.13884e+05 2.97139e+02 -9.78437e+01 Constr. rmsd 2.98348e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15760999 vol min/aver 0.343! load imb.: force 8.8% pme mesh/force 1.116 Step Time 15761000 31522.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42859e+03 2.42184e+04 1.79212e+04 1.81878e+02 3.55007e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57492e+04 -1.83735e+03 -2.58987e+05 6.12699e+02 -1.44162e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49234e+04 -8.92383e+04 5.14091e+05 2.93982e+02 2.70794e+02 Constr. rmsd 2.95097e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15761999 vol min/aver 0.342! load imb.: force 8.8% pme mesh/force 1.102 Step Time 15762000 31524.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43316e+03 2.43355e+04 1.80773e+04 1.73714e+02 3.53959e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53184e+04 -2.58215e+03 -2.57748e+05 5.59417e+02 -1.43893e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53063e+04 -8.85864e+04 5.14042e+05 2.96031e+02 1.92669e+01 Constr. rmsd 2.96955e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15762999 vol min/aver 0.341! load imb.: force 9.9% pme mesh/force 1.147 Step Time 15763000 31526.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50744e+03 2.42947e+04 1.78772e+04 1.76189e+02 3.41781e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54509e+04 -3.18803e+03 -2.57973e+05 6.10424e+02 -1.44826e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57270e+04 -8.90989e+04 5.14116e+05 2.98283e+02 1.57489e+02 Constr. rmsd 2.92088e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15763999 vol min/aver 0.332! load imb.: force 9.1% pme mesh/force 1.140 Step Time 15764000 31528.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55815e+03 2.39526e+04 1.82189e+04 1.98459e+02 3.49139e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55975e+04 -3.04122e+03 -2.57943e+05 6.38581e+02 -1.44329e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55874e+04 -8.87416e+04 5.14222e+05 2.97536e+02 -5.23028e+02 Constr. rmsd 3.07481e-06 DD step 15764999 vol min/aver 0.322 load imb.: force 10.2% pme mesh/force 1.142 Step Time 15765000 31530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51560e+03 2.42747e+04 1.79326e+04 1.79714e+02 3.40140e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57684e+04 -2.28164e+03 -2.58939e+05 6.34481e+02 -1.44513e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59712e+04 -8.85421e+04 5.14204e+05 2.99590e+02 -5.77693e+01 Constr. rmsd 3.02850e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15765999 vol min/aver 0.339! load imb.: force 8.6% pme mesh/force 1.134 Step Time 15766000 31532.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55614e+03 2.46937e+04 1.81120e+04 1.97598e+02 3.41096e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56579e+04 -2.95211e+03 -2.57847e+05 6.40948e+02 -1.43530e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49786e+04 -8.85516e+04 5.14166e+05 2.94277e+02 -7.23443e+01 Constr. rmsd 2.89303e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15766999 vol min/aver 0.342! load imb.: force 11.3% pme mesh/force 1.098 Step Time 15767000 31534.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44019e+03 2.44149e+04 1.80458e+04 2.06020e+02 3.49957e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58809e+04 -2.52871e+03 -2.58336e+05 6.15146e+02 -1.43762e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54831e+04 -8.82788e+04 5.14131e+05 2.96978e+02 4.93279e+02 Constr. rmsd 2.89889e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15767999 vol min/aver 0.323! load imb.: force 10.1% pme mesh/force 1.153 Step Time 15768000 31536.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39948e+03 2.46547e+04 1.80101e+04 1.69233e+02 3.35380e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56407e+04 -2.88597e+03 -2.58190e+05 5.84260e+02 -1.44264e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52922e+04 -8.89714e+04 5.14257e+05 2.95956e+02 -1.37024e+02 Constr. rmsd 2.96391e-06 DD step 15768999 vol min/aver 0.352 load imb.: force 8.9% pme mesh/force 1.155 Step Time 15769000 31538.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51553e+03 2.41872e+04 1.79459e+04 1.86377e+02 3.48291e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57760e+04 -2.51293e+03 -2.59112e+05 6.18098e+02 -1.44913e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49891e+04 -8.99239e+04 5.14342e+05 2.94333e+02 1.93763e+01 Constr. rmsd 2.79931e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15769999 vol min/aver 0.329! load imb.: force 8.8% pme mesh/force 1.130 Step Time 15770000 31540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39130e+03 2.42025e+04 1.81305e+04 1.87774e+02 3.43401e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59421e+04 -3.42826e+03 -2.57188e+05 6.29550e+02 -1.43699e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55350e+04 -8.81637e+04 5.14312e+05 2.97255e+02 2.04888e+02 Constr. rmsd 3.00622e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15770999 vol min/aver 0.348! load imb.: force 10.3% pme mesh/force 1.134 Step Time 15771000 31542.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23231e+03 2.45324e+04 1.79140e+04 1.95903e+02 3.42921e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58330e+04 -2.33680e+03 -2.58706e+05 6.44196e+02 -1.44262e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53005e+04 -8.89612e+04 5.14458e+05 2.96000e+02 1.93657e+01 Constr. rmsd 2.98034e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15771999 vol min/aver 0.323! load imb.: force 8.7% pme mesh/force 1.135 Step Time 15772000 31544.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68239e+03 2.48942e+04 1.79052e+04 1.83796e+02 3.39415e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58189e+04 -2.51589e+03 -2.58627e+05 6.06527e+02 -1.43657e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60198e+04 -8.76376e+04 5.14560e+05 2.99850e+02 -3.53780e+02 Constr. rmsd 3.09591e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15772999 vol min/aver 0.328! load imb.: force 9.7% pme mesh/force 1.090 Step Time 15773000 31546.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51168e+03 2.47904e+04 1.81094e+04 1.62778e+02 3.43961e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58565e+04 -2.68964e+03 -2.58102e+05 6.25997e+02 -1.43296e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53666e+04 -8.79291e+04 5.14388e+05 2.96354e+02 -5.81384e+02 Constr. rmsd 2.90102e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15773999 vol min/aver 0.334! load imb.: force 23.1% pme mesh/force 1.006 Step Time 15774000 31548.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59738e+03 2.42566e+04 1.81813e+04 1.73114e+02 3.51644e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55968e+04 -2.42919e+03 -2.58102e+05 5.72889e+02 -1.43636e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59532e+04 -8.76831e+04 5.14381e+05 2.99494e+02 1.43913e+01 Constr. rmsd 2.98989e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15774999 vol min/aver 0.348! load imb.: force 9.7% pme mesh/force 1.088 Step Time 15775000 31550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44402e+03 2.40268e+04 1.80017e+04 2.11354e+02 3.53187e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60999e+04 -2.62981e+03 -2.58810e+05 6.04872e+02 -1.44519e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49501e+04 -8.95687e+04 5.14480e+05 2.94124e+02 -1.58031e+02 Constr. rmsd 2.97446e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15775999 vol min/aver 0.334! load imb.: force 14.2% pme mesh/force 1.111 Step Time 15776000 31552.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67526e+03 2.41019e+04 1.82146e+04 1.80614e+02 3.49495e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57144e+04 -2.30322e+03 -2.58540e+05 6.29889e+02 -1.43832e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57145e+04 -8.81175e+04 5.14693e+05 2.98216e+02 1.60222e+02 Constr. rmsd 3.03487e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15776999 vol min/aver 0.321! load imb.: force 10.1% pme mesh/force 1.094 Step Time 15777000 31554.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48771e+03 2.40826e+04 1.78774e+04 1.66802e+02 3.52715e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60448e+04 -2.47299e+03 -2.59447e+05 6.19688e+02 -1.45114e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56562e+04 -8.94574e+04 5.14664e+05 2.97904e+02 4.48436e+02 Constr. rmsd 2.89902e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15777999 vol min/aver 0.335! load imb.: force 11.2% pme mesh/force 1.083 Step Time 15778000 31556.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47662e+03 2.42899e+04 1.79078e+04 1.89634e+02 3.48473e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55759e+04 -1.84425e+03 -2.59410e+05 6.02307e+02 -1.44728e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49110e+04 -8.98165e+04 5.14808e+05 2.93915e+02 7.67492e+01 Constr. rmsd 2.90017e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15778999 vol min/aver 0.331! load imb.: force 10.5% pme mesh/force 1.063 Step Time 15779000 31558.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55921e+03 2.42342e+04 1.79924e+04 1.87240e+02 3.54532e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57014e+04 -1.99387e+03 -2.59262e+05 6.06210e+02 -1.44430e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55129e+04 -8.89166e+04 5.14814e+05 2.97137e+02 4.58557e+02 Constr. rmsd 3.20515e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15779999 vol min/aver 0.343! load imb.: force 11.4% pme mesh/force 1.107 Step Time 15780000 31560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42828e+03 2.42348e+04 1.79530e+04 1.68961e+02 3.43581e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58883e+04 -3.13864e+03 -2.58480e+05 6.03874e+02 -1.44906e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48445e+04 -9.00612e+04 5.14814e+05 2.93560e+02 1.02470e+02 Constr. rmsd 2.98178e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15780999 vol min/aver 0.351! load imb.: force 11.2% pme mesh/force 1.072 Step Time 15781000 31562.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34741e+03 2.44542e+04 1.80105e+04 1.98294e+02 3.52619e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59316e+04 -1.44351e+03 -2.59936e+05 6.47209e+02 -1.44264e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48247e+04 -8.94389e+04 5.14780e+05 2.93454e+02 1.59819e+02 Constr. rmsd 2.94145e-06 DD step 15781999 vol min/aver 0.357 load imb.: force 11.3% pme mesh/force 1.118 Step Time 15782000 31564.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54974e+03 2.44023e+04 1.79307e+04 1.81551e+02 3.48535e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59148e+04 -2.18460e+03 -2.59179e+05 6.13480e+02 -1.44286e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42672e+04 -9.00185e+04 5.14747e+05 2.90469e+02 7.76779e+01 Constr. rmsd 2.89721e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15782999 vol min/aver 0.341! load imb.: force 10.0% pme mesh/force 1.122 Step Time 15783000 31566.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67882e+03 2.42371e+04 1.78742e+04 1.89726e+02 3.38275e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56988e+04 -1.64827e+03 -2.59433e+05 5.96833e+02 -1.44423e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48687e+04 -8.95540e+04 5.14840e+05 2.93689e+02 -9.85696e+00 Constr. rmsd 2.98520e-06 DD step 15783999 vol min/aver 0.339 load imb.: force 20.6% pme mesh/force 1.064 Step Time 15784000 31568.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51106e+03 2.43821e+04 1.80674e+04 1.88149e+02 3.43496e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54969e+04 -2.17283e+03 -2.58450e+05 6.10769e+02 -1.43932e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51849e+04 -8.87466e+04 5.14777e+05 2.95381e+02 -1.76311e+02 Constr. rmsd 2.95847e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15784999 vol min/aver 0.330! load imb.: force 9.8% pme mesh/force 1.093 Step Time 15785000 31570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46353e+03 2.43281e+04 1.79309e+04 1.87209e+02 3.48403e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55316e+04 -2.38109e+03 -2.58376e+05 6.03361e+02 -1.44228e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53237e+04 -8.89044e+04 5.14789e+05 2.96124e+02 -1.63446e+01 Constr. rmsd 2.93543e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15785999 vol min/aver 0.325! load imb.: force 10.9% pme mesh/force 1.046 Step Time 15786000 31572.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51889e+03 2.43868e+04 1.80811e+04 1.95187e+02 3.36840e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54527e+04 -2.26218e+03 -2.58758e+05 6.28289e+02 -1.44388e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52952e+04 -8.90931e+04 5.14777e+05 2.95972e+02 -5.92419e+02 Constr. rmsd 2.94708e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15786999 vol min/aver 0.305! load imb.: force 11.6% pme mesh/force 1.077 Step Time 15787000 31574.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31131e+03 2.38097e+04 1.79687e+04 2.13276e+02 3.33607e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53731e+04 -2.11962e+03 -2.59397e+05 6.73341e+02 -1.45831e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42383e+04 -9.15927e+04 5.14926e+05 2.90315e+02 -8.94261e+01 Constr. rmsd 2.90119e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15787999 vol min/aver 0.303! load imb.: force 10.1% pme mesh/force 1.119 Step Time 15788000 31576.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43826e+03 2.38317e+04 1.78473e+04 1.84492e+02 3.35242e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55416e+04 -2.07473e+03 -2.59378e+05 6.11742e+02 -1.45645e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44476e+04 -9.11979e+04 5.15102e+05 2.91435e+02 -4.15039e+02 Constr. rmsd 2.90792e-06 DD step 15788999 vol min/aver 0.299 load imb.: force 11.1% pme mesh/force 1.090 Step Time 15789000 31578.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46413e+03 2.43271e+04 1.81097e+04 1.62558e+02 3.45416e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57181e+04 -2.91819e+03 -2.58320e+05 6.38820e+02 -1.44364e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49650e+04 -8.93990e+04 5.15158e+05 2.94204e+02 -3.51552e+02 Constr. rmsd 3.07732e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15789999 vol min/aver 0.310! load imb.: force 8.7% pme mesh/force 1.119 Step Time 15790000 31580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61554e+03 2.44323e+04 1.81234e+04 1.95505e+02 3.37896e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59648e+04 -2.44005e+03 -2.58901e+05 5.86233e+02 -1.44045e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47875e+04 -8.92573e+04 5.15191e+05 2.93254e+02 -1.72517e+02 Constr. rmsd 3.05509e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15790999 vol min/aver 0.306! load imb.: force 8.6% pme mesh/force 1.120 Step Time 15791000 31582.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61650e+03 2.46585e+04 1.79472e+04 2.11908e+02 3.32603e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57148e+04 -2.36559e+03 -2.58574e+05 6.16564e+02 -1.43849e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55095e+04 -8.83390e+04 5.15108e+05 2.97119e+02 -4.36071e+02 Constr. rmsd 3.02899e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15791999 vol min/aver 0.322! load imb.: force 11.3% pme mesh/force 1.115 Step Time 15792000 31584.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41738e+03 2.44108e+04 1.79504e+04 1.89102e+02 3.55425e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56113e+04 -1.77722e+03 -2.59336e+05 6.15753e+02 -1.44364e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54635e+04 -8.89002e+04 5.15196e+05 2.96872e+02 8.51050e+02 Constr. rmsd 2.92282e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15792999 vol min/aver 0.321! load imb.: force 10.0% pme mesh/force 1.072 Step Time 15793000 31586.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56100e+03 2.44351e+04 1.79854e+04 1.68872e+02 3.54143e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58567e+04 -2.15331e+03 -2.58572e+05 6.39095e+02 -1.43538e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54444e+04 -8.80937e+04 5.15286e+05 2.96770e+02 1.14814e+02 Constr. rmsd 3.05802e-06 DD step 15793999 vol min/aver 0.310 load imb.: force 11.6% pme mesh/force 1.120 Step Time 15794000 31588.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58365e+03 2.43784e+04 1.80748e+04 1.74381e+02 3.47635e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56445e+04 -2.44592e+03 -2.58405e+05 6.04596e+02 -1.43914e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48955e+04 -8.90188e+04 5.15259e+05 2.93832e+02 1.57245e+02 Constr. rmsd 2.95489e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15794999 vol min/aver 0.314! load imb.: force 14.0% pme mesh/force 1.088 Step Time 15795000 31590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51009e+03 2.41399e+04 1.80928e+04 1.98039e+02 3.45774e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56818e+04 -1.25141e+03 -2.59928e+05 6.23207e+02 -1.44475e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52477e+04 -8.92277e+04 5.15165e+05 2.95717e+02 -1.61000e+01 Constr. rmsd 3.09237e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15795999 vol min/aver 0.322! load imb.: force 10.5% pme mesh/force 1.077 Step Time 15796000 31592.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52979e+03 2.40717e+04 1.79958e+04 2.07207e+02 3.36813e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54236e+04 -2.30152e+03 -2.58067e+05 6.01066e+02 -1.44171e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50406e+04 -8.91308e+04 5.15150e+05 2.94609e+02 -2.29690e+02 Constr. rmsd 3.01987e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15796999 vol min/aver 0.301! load imb.: force 9.7% pme mesh/force 1.058 Step Time 15797000 31594.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42213e+03 2.44284e+04 1.80953e+04 1.86120e+02 3.53301e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57725e+04 -2.09671e+03 -2.58837e+05 6.14845e+02 -1.43881e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48405e+04 -8.90406e+04 5.15291e+05 2.93538e+02 2.02188e+02 Constr. rmsd 2.95349e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15797999 vol min/aver 0.294! load imb.: force 15.7% pme mesh/force 1.069 Step Time 15798000 31596.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43570e+03 2.45068e+04 1.79786e+04 1.90271e+02 3.33854e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56824e+04 -2.88583e+03 -2.57359e+05 6.45207e+02 -1.43468e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59787e+04 -8.74890e+04 5.15081e+05 2.99630e+02 -5.21811e+02 Constr. rmsd 3.12413e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15798999 vol min/aver 0.321! load imb.: force 11.7% pme mesh/force 1.073 Step Time 15799000 31598.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58633e+03 2.44611e+04 1.79773e+04 2.17436e+02 3.38688e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57643e+04 -1.63526e+03 -2.58607e+05 6.57512e+02 -1.43191e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55042e+04 -8.76869e+04 5.15265e+05 2.97090e+02 -2.33953e+02 Constr. rmsd 3.02274e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15799999 vol min/aver 0.319! load imb.: force 10.4% pme mesh/force 1.094 Step Time 15800000 31600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45868e+03 2.46734e+04 1.80367e+04 1.36899e+02 3.42797e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54597e+04 -2.17156e+03 -2.59254e+05 6.76166e+02 -1.44556e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49293e+04 -8.96272e+04 5.15402e+05 2.94013e+02 -3.74817e+02 Constr. rmsd 2.81888e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15800999 vol min/aver 0.335! load imb.: force 8.5% pme mesh/force 1.076 Step Time 15801000 31602.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66890e+03 2.39642e+04 1.80253e+04 1.52600e+02 3.42679e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58400e+04 -1.30302e+03 -2.60076e+05 6.06681e+02 -1.44695e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50068e+04 -8.96879e+04 5.15394e+05 2.94428e+02 3.94646e+01 Constr. rmsd 2.99979e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15801999 vol min/aver 0.323! load imb.: force 9.3% pme mesh/force 1.076 Step Time 15802000 31604.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49504e+03 2.44729e+04 1.82494e+04 2.20622e+02 3.46408e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55067e+04 -2.30862e+03 -2.58450e+05 6.55525e+02 -1.43694e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56813e+04 -8.80129e+04 5.15493e+05 2.98039e+02 -3.97254e+02 Constr. rmsd 3.04574e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15802999 vol min/aver 0.345! load imb.: force 10.9% pme mesh/force 1.107 Step Time 15803000 31606.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68036e+03 2.45240e+04 1.79664e+04 1.76352e+02 3.33240e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57288e+04 -2.12880e+03 -2.58921e+05 6.29502e+02 -1.44012e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59871e+04 -8.80246e+04 5.15594e+05 2.99675e+02 -6.44085e+01 Constr. rmsd 3.10562e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15803999 vol min/aver 0.355! load imb.: force 10.0% pme mesh/force 1.122 Step Time 15804000 31608.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44583e+03 2.44155e+04 1.80261e+04 1.91439e+02 3.48786e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56306e+04 -1.99694e+03 -2.58714e+05 6.25872e+02 -1.43888e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53133e+04 -8.85748e+04 5.15500e+05 2.96068e+02 5.56264e+01 Constr. rmsd 3.11981e-06 DD step 15804999 vol min/aver 0.338 load imb.: force 12.1% pme mesh/force 1.086 Step Time 15805000 31610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59937e+03 2.44403e+04 1.80111e+04 1.99845e+02 3.41365e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57336e+04 -2.60340e+03 -2.58222e+05 5.84933e+02 -1.43843e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60590e+04 -8.77839e+04 5.15574e+05 3.00060e+02 -3.30165e+01 Constr. rmsd 3.07532e-06 DD step 15805999 vol min/aver 0.346 load imb.: force 19.0% pme mesh/force 1.027 Step Time 15806000 31612.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57020e+03 2.43342e+04 1.79935e+04 1.75349e+02 3.43537e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58492e+04 -2.16253e+03 -2.58387e+05 5.95357e+02 -1.43596e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54369e+04 -8.81592e+04 5.15849e+05 2.96730e+02 6.53241e+01 Constr. rmsd 3.06901e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15806999 vol min/aver 0.340! load imb.: force 15.4% pme mesh/force 1.104 Step Time 15807000 31614.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62518e+03 2.42145e+04 1.80298e+04 1.72933e+02 3.35791e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56313e+04 -2.53198e+03 -2.58920e+05 6.06480e+02 -1.44814e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45792e+04 -9.02345e+04 5.15837e+05 2.92139e+02 -2.71130e+02 Constr. rmsd 2.85924e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15807999 vol min/aver 0.348! load imb.: force 9.9% pme mesh/force 1.095 Step Time 15808000 31616.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60775e+03 2.45412e+04 1.80091e+04 2.12470e+02 3.32869e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56240e+04 -2.99906e+03 -2.58036e+05 6.52958e+02 -1.44059e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51985e+04 -8.88609e+04 5.16038e+05 2.95454e+02 -2.04277e+02 Constr. rmsd 2.95578e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15808999 vol min/aver 0.337! load imb.: force 8.8% pme mesh/force 1.081 Step Time 15809000 31618.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46109e+03 2.46287e+04 1.80793e+04 1.92775e+02 3.42354e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56741e+04 -1.79868e+03 -2.59484e+05 6.11380e+02 -1.44212e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55629e+04 -8.86490e+04 5.15904e+05 2.97405e+02 4.50362e+02 Constr. rmsd 3.22376e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15809999 vol min/aver 0.335! load imb.: force 12.0% pme mesh/force 1.110 Step Time 15810000 31620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65241e+03 2.44755e+04 1.78639e+04 1.90914e+02 3.47781e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58267e+04 -1.95163e+03 -2.58991e+05 6.03277e+02 -1.43852e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51290e+04 -8.87234e+04 5.15992e+05 2.95082e+02 4.53881e+02 Constr. rmsd 2.95520e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15810999 vol min/aver 0.342! load imb.: force 9.0% pme mesh/force 1.100 Step Time 15811000 31622.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68027e+03 2.43583e+04 1.80543e+04 2.03218e+02 3.42286e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57462e+04 -2.30421e+03 -2.58743e+05 6.41357e+02 -1.43941e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53158e+04 -8.86248e+04 5.16099e+05 2.96082e+02 9.20309e+01 Constr. rmsd 2.99922e-06 DD step 15811999 vol min/aver 0.338 load imb.: force 10.0% pme mesh/force 1.103 Step Time 15812000 31624.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47780e+03 2.46881e+04 1.80360e+04 1.86913e+02 3.44390e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58580e+04 -2.04848e+03 -2.59244e+05 6.26219e+02 -1.43975e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57663e+04 -8.82091e+04 5.16099e+05 2.98493e+02 1.86599e+02 Constr. rmsd 3.14044e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15812999 vol min/aver 0.349! load imb.: force 12.5% pme mesh/force 1.118 Step Time 15813000 31626.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48876e+03 2.43665e+04 1.78609e+04 2.08403e+02 3.40171e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59966e+04 -2.20294e+03 -2.58780e+05 5.66135e+02 -1.44094e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55053e+04 -8.85883e+04 5.16091e+05 2.97096e+02 -6.31316e+01 Constr. rmsd 3.02415e-06 DD step 15813999 vol min/aver 0.339 load imb.: force 11.3% pme mesh/force 1.125 Step Time 15814000 31628.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41267e+03 2.43252e+04 1.79170e+04 1.81432e+02 3.36577e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60556e+04 -1.84340e+03 -2.59657e+05 5.80917e+02 -1.44662e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46123e+04 -9.00497e+04 5.16000e+05 2.92316e+02 1.48291e+02 Constr. rmsd 2.82343e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15814999 vol min/aver 0.343! load imb.: force 10.2% pme mesh/force 1.089 Step Time 15815000 31630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36318e+03 2.44236e+04 1.79171e+04 2.02202e+02 3.37461e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59101e+04 -1.89841e+03 -2.59892e+05 6.57549e+02 -1.44943e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53328e+04 -8.96097e+04 5.16104e+05 2.96173e+02 2.15000e+02 Constr. rmsd 3.11396e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15815999 vol min/aver 0.333! load imb.: force 10.7% pme mesh/force 1.104 Step Time 15816000 31632.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54381e+03 2.45764e+04 1.79901e+04 1.68536e+02 3.43310e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57456e+04 -2.48629e+03 -2.58676e+05 6.21414e+02 -1.44083e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56468e+04 -8.84360e+04 5.16259e+05 2.97854e+02 1.23745e+02 Constr. rmsd 3.13444e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15816999 vol min/aver 0.327! load imb.: force 9.4% pme mesh/force 1.109 Step Time 15817000 31634.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43379e+03 2.45491e+04 1.79082e+04 1.79670e+02 3.41436e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59122e+04 -2.92828e+03 -2.58082e+05 6.11169e+02 -1.44002e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57370e+04 -8.82648e+04 5.16176e+05 2.98336e+02 -3.17865e+02 Constr. rmsd 3.00555e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15817999 vol min/aver 0.345! load imb.: force 10.1% pme mesh/force 1.106 Step Time 15818000 31636.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28247e+03 2.47071e+04 1.80115e+04 2.43089e+02 3.44674e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58910e+04 -2.28365e+03 -2.58793e+05 6.33029e+02 -1.43862e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48420e+04 -8.90201e+04 5.16270e+05 2.93546e+02 -5.41818e+01 Constr. rmsd 2.94076e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15818999 vol min/aver 0.347! load imb.: force 12.6% pme mesh/force 1.106 Step Time 15819000 31638.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65625e+03 2.44519e+04 1.78931e+04 2.07193e+02 3.56294e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59008e+04 -1.95548e+03 -2.59248e+05 6.27362e+02 -1.43904e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62245e+04 -8.76800e+04 5.16142e+05 3.00946e+02 4.76366e+01 Constr. rmsd 2.89915e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15819999 vol min/aver 0.354! load imb.: force 10.4% pme mesh/force 1.082 Step Time 15820000 31640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.74301e+03 2.40708e+04 1.77849e+04 1.64907e+02 3.49927e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58517e+04 -1.71818e+03 -2.58833e+05 6.07494e+02 -1.43829e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53223e+04 -8.85071e+04 5.16125e+05 2.96117e+02 8.87482e+01 Constr. rmsd 3.14619e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15820999 vol min/aver 0.352! load imb.: force 12.1% pme mesh/force 1.122 Step Time 15821000 31642.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46283e+03 2.45734e+04 1.80443e+04 1.88070e+02 3.47552e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55401e+04 -2.07701e+03 -2.58143e+05 6.29294e+02 -1.43306e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56032e+04 -8.77028e+04 5.16313e+05 2.97620e+02 6.11725e+01 Constr. rmsd 3.06361e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15821999 vol min/aver 0.356! load imb.: force 9.0% pme mesh/force 1.080 Step Time 15822000 31644.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55658e+03 2.43199e+04 1.80170e+04 1.79426e+02 3.47225e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56536e+04 -2.34739e+03 -2.58693e+05 6.30314e+02 -1.44212e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56100e+04 -8.86015e+04 5.16262e+05 2.97657e+02 1.24421e+02 Constr. rmsd 2.95912e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15822999 vol min/aver 0.351! load imb.: force 11.4% pme mesh/force 1.078 Step Time 15823000 31646.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47073e+03 2.42387e+04 1.80833e+04 1.70437e+02 3.42838e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58866e+04 -2.38979e+03 -2.58851e+05 6.12689e+02 -1.44350e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57632e+04 -8.85870e+04 5.16410e+05 2.98477e+02 -4.83691e+02 Constr. rmsd 2.97619e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15823999 vol min/aver 0.352! load imb.: force 9.9% pme mesh/force 1.132 Step Time 15824000 31648.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55769e+03 2.47186e+04 1.79885e+04 1.73425e+02 3.36446e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55721e+04 -2.79949e+03 -2.58118e+05 5.90120e+02 -1.43952e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55398e+04 -8.84124e+04 5.16615e+05 2.97281e+02 -2.28531e+01 Constr. rmsd 3.01327e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15824999 vol min/aver 0.351! load imb.: force 10.6% pme mesh/force 1.066 Step Time 15825000 31650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49886e+03 2.44154e+04 1.78202e+04 1.62340e+02 3.37097e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58893e+04 -2.69334e+03 -2.58449e+05 6.56579e+02 -1.44329e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56232e+04 -8.87054e+04 5.16440e+05 2.97727e+02 -5.71676e+02 Constr. rmsd 3.10133e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15825999 vol min/aver 0.345! load imb.: force 9.8% pme mesh/force 1.063 Step Time 15826000 31652.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32079e+03 2.42284e+04 1.78372e+04 1.72907e+02 3.41726e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57067e+04 -2.21343e+03 -2.59347e+05 6.18984e+02 -1.45259e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44342e+04 -9.08244e+04 5.16604e+05 2.91363e+02 9.83424e+01 Constr. rmsd 2.90996e-06 DD step 15826999 vol min/aver 0.344 load imb.: force 12.0% pme mesh/force 1.098 Step Time 15827000 31654.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35179e+03 2.38519e+04 1.78824e+04 1.87999e+02 3.35716e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57387e+04 -2.56966e+03 -2.59471e+05 6.68535e+02 -1.46002e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49764e+04 -9.10260e+04 5.16554e+05 2.94265e+02 -4.92534e+01 Constr. rmsd 2.99545e-06 DD step 15827999 vol min/aver 0.310 load imb.: force 14.0% pme mesh/force 1.072 Step Time 15828000 31656.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26527e+03 2.40209e+04 1.79577e+04 1.75003e+02 3.39743e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60192e+04 -2.22928e+03 -2.59824e+05 6.54550e+02 -1.45563e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45934e+04 -9.09695e+04 5.16725e+05 2.92215e+02 2.13233e+02 Constr. rmsd 3.01305e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15828999 vol min/aver 0.320! load imb.: force 8.0% pme mesh/force 1.106 Step Time 15829000 31658.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39911e+03 2.43684e+04 1.80159e+04 1.99773e+02 3.51678e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57982e+04 -2.44593e+03 -2.59347e+05 6.54345e+02 -1.44841e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47548e+04 -9.00860e+04 5.16905e+05 2.93079e+02 3.86041e+02 Constr. rmsd 2.86988e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15829999 vol min/aver 0.333! load imb.: force 10.7% pme mesh/force 1.062 Step Time 15830000 31660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54332e+03 2.43112e+04 1.79844e+04 1.77712e+02 3.44147e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57001e+04 -2.02938e+03 -2.59876e+05 6.31130e+02 -1.45116e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48395e+04 -9.02769e+04 5.17027e+05 2.93533e+02 8.83679e+01 Constr. rmsd 3.03657e-06 DD step 15830999 vol min/aver 0.340 load imb.: force 9.8% pme mesh/force 1.073 Step Time 15831000 31662.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40197e+03 2.43470e+04 1.79979e+04 2.15141e+02 3.36269e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58708e+04 -2.15720e+03 -2.59476e+05 6.11312e+02 -1.44826e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51908e+04 -8.96351e+04 5.17112e+05 2.95413e+02 2.05610e+02 Constr. rmsd 3.08875e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15831999 vol min/aver 0.320! load imb.: force 8.9% pme mesh/force 1.074 Step Time 15832000 31664.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57551e+03 2.43868e+04 1.78111e+04 1.93708e+02 3.41554e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57728e+04 -2.44143e+03 -2.59390e+05 6.27915e+02 -1.45048e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51607e+04 -8.98878e+04 5.17166e+05 2.95252e+02 2.16091e+02 Constr. rmsd 2.96578e-06 DD step 15832999 vol min/aver 0.312 load imb.: force 15.0% pme mesh/force 1.049 Step Time 15833000 31666.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44952e+03 2.41808e+04 1.79914e+04 2.09370e+02 3.40803e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57679e+04 -2.72019e+03 -2.59469e+05 5.84675e+02 -1.45597e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49636e+04 -9.06339e+04 5.17071e+05 2.94197e+02 2.00354e+02 Constr. rmsd 2.97046e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15833999 vol min/aver 0.284! load imb.: force 11.6% pme mesh/force 1.088 Step Time 15834000 31668.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41625e+03 2.40088e+04 1.79731e+04 2.02795e+02 3.40016e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58015e+04 -2.03878e+03 -2.59759e+05 6.19358e+02 -1.45376e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42768e+04 -9.10987e+04 5.16966e+05 2.90521e+02 2.21306e+02 Constr. rmsd 2.92658e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15834999 vol min/aver 0.297! load imb.: force 9.1% pme mesh/force 1.075 Step Time 15835000 31670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53290e+03 2.47930e+04 1.79237e+04 2.01075e+02 3.26988e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54646e+04 -1.80788e+03 -2.59494e+05 6.54220e+02 -1.44463e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51371e+04 -8.93257e+04 5.17050e+05 2.95126e+02 -2.01673e+02 Constr. rmsd 3.00329e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15835999 vol min/aver 0.301! load imb.: force 10.6% pme mesh/force 1.091 Step Time 15836000 31672.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62652e+03 2.38881e+04 1.78965e+04 1.75630e+02 3.44719e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58362e+04 -1.70134e+03 -2.59655e+05 6.28163e+02 -1.44858e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56229e+04 -8.92346e+04 5.17028e+05 2.97726e+02 3.61958e+02 Constr. rmsd 2.92804e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15836999 vol min/aver 0.315! load imb.: force 10.4% pme mesh/force 1.108 Step Time 15837000 31674.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57604e+03 2.50014e+04 1.79800e+04 2.00758e+02 3.39422e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58999e+04 -2.61155e+03 -2.58684e+05 5.94300e+02 -1.43649e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58427e+04 -8.78062e+04 5.17110e+05 2.98902e+02 -1.15593e+02 Constr. rmsd 2.92996e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15837999 vol min/aver 0.294! load imb.: force 8.6% pme mesh/force 1.107 Step Time 15838000 31676.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52431e+03 2.43029e+04 1.80196e+04 2.01265e+02 3.47815e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57111e+04 -2.45711e+03 -2.58603e+05 6.31249e+02 -1.44191e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50209e+04 -8.91705e+04 5.17050e+05 2.94504e+02 1.93560e+01 Constr. rmsd 3.00845e-06 DD step 15838999 vol min/aver 0.297 load imb.: force 9.5% pme mesh/force 1.136 Step Time 15839000 31678.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54912e+03 2.45764e+04 1.79458e+04 1.73634e+02 3.40811e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57790e+04 -2.78326e+03 -2.58509e+05 6.05553e+02 -1.44255e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51206e+04 -8.91343e+04 5.17061e+05 2.95037e+02 8.33057e+01 Constr. rmsd 2.94394e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15839999 vol min/aver 0.319! load imb.: force 12.3% pme mesh/force 1.088 Step Time 15840000 31680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37506e+03 2.44001e+04 1.78308e+04 2.02973e+02 3.38649e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58964e+04 -3.24494e+03 -2.58513e+05 6.11958e+02 -1.45054e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46188e+04 -9.04354e+04 5.17254e+05 2.92351e+02 -7.99720e+01 Constr. rmsd 2.88699e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15840999 vol min/aver 0.313! load imb.: force 12.1% pme mesh/force 1.113 Step Time 15841000 31682.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35233e+03 2.41047e+04 1.79763e+04 1.56829e+02 3.53444e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61337e+04 -2.52400e+03 -2.59522e+05 6.07959e+02 -1.45180e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47383e+04 -9.04413e+04 5.17274e+05 2.92991e+02 -1.99399e+02 Constr. rmsd 2.98453e-06 DD step 15841999 vol min/aver 0.320 load imb.: force 9.7% pme mesh/force 1.074 Step Time 15842000 31684.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59570e+03 2.44781e+04 1.80082e+04 1.68149e+02 3.45121e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56453e+04 -2.33241e+03 -2.59224e+05 5.71847e+02 -1.44638e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54209e+04 -8.92173e+04 5.17192e+05 2.96644e+02 -1.80034e+02 Constr. rmsd 2.93341e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15842999 vol min/aver 0.321! load imb.: force 8.3% pme mesh/force 1.091 Step Time 15843000 31686.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37920e+03 2.44574e+04 1.79884e+04 2.00829e+02 3.44673e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58191e+04 -2.98331e+03 -2.58556e+05 6.34215e+02 -1.44613e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50859e+04 -8.95274e+04 5.17430e+05 2.94852e+02 2.89194e+02 Constr. rmsd 3.13818e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15843999 vol min/aver 0.306! load imb.: force 13.1% pme mesh/force 1.076 Step Time 15844000 31688.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63283e+03 2.40613e+04 1.79170e+04 2.05489e+02 3.46308e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57429e+04 -2.90162e+03 -2.58422e+05 6.29444e+02 -1.44672e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53516e+04 -8.93200e+04 5.17316e+05 2.96273e+02 8.32256e+01 Constr. rmsd 3.00575e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15844999 vol min/aver 0.326! load imb.: force 9.3% pme mesh/force 1.103 Step Time 15845000 31690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43705e+03 2.42783e+04 1.80930e+04 1.42005e+02 3.35053e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58652e+04 -2.57609e+03 -2.59600e+05 6.16887e+02 -1.45393e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48605e+04 -9.05329e+04 5.17372e+05 2.93645e+02 -1.20579e+02 Constr. rmsd 2.94969e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15845999 vol min/aver 0.330! load imb.: force 12.4% pme mesh/force 1.116 Step Time 15846000 31692.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47264e+03 2.46879e+04 1.80990e+04 1.83835e+02 3.40357e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60157e+04 -2.68309e+03 -2.59016e+05 5.78436e+02 -1.44258e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49443e+04 -8.93133e+04 5.17455e+05 2.94094e+02 -2.56978e+02 Constr. rmsd 3.09345e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15846999 vol min/aver 0.306! load imb.: force 10.0% pme mesh/force 1.087 Step Time 15847000 31694.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54268e+03 2.42365e+04 1.78826e+04 1.99440e+02 3.43237e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58794e+04 -2.36105e+03 -2.59367e+05 6.40556e+02 -1.44915e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52320e+04 -8.96828e+04 5.17451e+05 2.95633e+02 -7.58457e+01 Constr. rmsd 3.06578e-06 DD step 15847999 vol min/aver 0.315 load imb.: force 12.7% pme mesh/force 1.076 Step Time 15848000 31696.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34401e+03 2.47371e+04 1.78565e+04 1.76310e+02 3.41739e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56517e+04 -2.42992e+03 -2.58860e+05 6.26135e+02 -1.44481e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54180e+04 -8.90626e+04 5.17397e+05 2.96629e+02 7.26247e+02 Constr. rmsd 3.00504e-06 DD step 15848999 vol min/aver 0.305 load imb.: force 12.6% pme mesh/force 1.096 Step Time 15849000 31698.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52287e+03 2.41618e+04 1.79759e+04 1.72307e+02 3.49557e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57792e+04 -2.17166e+03 -2.58898e+05 5.97736e+02 -1.44364e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55764e+04 -8.87874e+04 5.17468e+05 2.97477e+02 3.75951e+01 Constr. rmsd 3.01798e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15849999 vol min/aver 0.348! load imb.: force 10.3% pme mesh/force 1.132 Step Time 15850000 31700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46036e+03 2.42499e+04 1.78309e+04 1.99762e+02 3.41862e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58430e+04 -2.92596e+03 -2.58270e+05 6.59793e+02 -1.44534e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54384e+04 -8.90956e+04 5.17547e+05 2.96738e+02 1.37659e+02 Constr. rmsd 2.96336e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15850999 vol min/aver 0.322! load imb.: force 9.0% pme mesh/force 1.134 Step Time 15851000 31702.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40943e+03 2.42352e+04 1.80661e+04 1.87895e+02 3.59284e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59363e+04 -2.49391e+03 -2.58532e+05 6.43488e+02 -1.43955e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54350e+04 -8.85198e+04 5.17505e+05 2.96720e+02 4.56376e+02 Constr. rmsd 2.97432e-06 DD step 15851999 vol min/aver 0.315 load imb.: force 11.4% pme mesh/force 1.104 Step Time 15852000 31704.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61218e+03 2.45387e+04 1.80634e+04 1.88966e+02 3.44017e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56908e+04 -1.95887e+03 -2.59063e+05 6.55201e+02 -1.43833e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58224e+04 -8.80101e+04 5.17638e+05 2.98794e+02 6.11461e+02 Constr. rmsd 3.15819e-06 DD step 15852999 vol min/aver 0.336 load imb.: force 8.8% pme mesh/force 1.102 Step Time 15853000 31706.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41942e+03 2.42395e+04 1.81778e+04 1.48126e+02 3.47781e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56894e+04 -2.72252e+03 -2.58582e+05 6.22404e+02 -1.44530e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51470e+04 -8.93830e+04 5.17698e+05 2.95178e+02 -4.95473e+01 Constr. rmsd 3.12061e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15853999 vol min/aver 0.351! load imb.: force 10.3% pme mesh/force 1.107 Step Time 15854000 31708.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46659e+03 2.44003e+04 1.78949e+04 1.95479e+02 3.48157e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58200e+04 -1.89228e+03 -2.59823e+05 6.22140e+02 -1.44834e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57453e+04 -8.90890e+04 5.17707e+05 2.98381e+02 3.72369e+02 Constr. rmsd 3.06658e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15854999 vol min/aver 0.326! load imb.: force 13.3% pme mesh/force 1.115 Step Time 15855000 31710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57196e+03 2.40069e+04 1.79793e+04 1.83019e+02 3.45521e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57448e+04 -2.04053e+03 -2.59098e+05 6.15033e+02 -1.44582e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54344e+04 -8.91480e+04 5.17593e+05 2.96717e+02 -1.37289e+02 Constr. rmsd 2.95026e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15855999 vol min/aver 0.341! load imb.: force 9.3% pme mesh/force 1.146 Step Time 15856000 31712.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31678e+03 2.41229e+04 1.81794e+04 2.08388e+02 3.44556e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57815e+04 -2.99860e+03 -2.58661e+05 6.03724e+02 -1.45001e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55458e+04 -8.94556e+04 5.17557e+05 2.97313e+02 -2.66250e+02 Constr. rmsd 2.93436e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15856999 vol min/aver 0.337! load imb.: force 11.4% pme mesh/force 1.093 Step Time 15857000 31714.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51783e+03 2.44014e+04 1.80486e+04 1.72624e+02 3.55400e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57251e+04 -2.21064e+03 -2.58912e+05 6.16301e+02 -1.44087e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52419e+04 -8.88449e+04 5.17658e+05 2.95686e+02 2.06562e+02 Constr. rmsd 2.98073e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15857999 vol min/aver 0.336! load imb.: force 12.6% pme mesh/force 1.121 Step Time 15858000 31716.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53078e+03 2.41445e+04 1.78737e+04 1.88028e+02 3.50867e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57375e+04 -2.14286e+03 -2.59052e+05 6.25871e+02 -1.44586e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51086e+04 -8.94775e+04 5.17750e+05 2.94973e+02 8.35939e+00 Constr. rmsd 2.97819e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15858999 vol min/aver 0.339! load imb.: force 13.3% pme mesh/force 1.074 Step Time 15859000 31718.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60919e+03 2.49840e+04 1.79885e+04 1.92329e+02 3.47246e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57385e+04 -2.89319e+03 -2.58419e+05 5.94676e+02 -1.43733e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54700e+04 -8.82628e+04 5.17823e+05 2.96907e+02 -4.54870e+00 Constr. rmsd 2.99952e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15859999 vol min/aver 0.319! load imb.: force 9.0% pme mesh/force 1.120 Step Time 15860000 31720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40812e+03 2.41579e+04 1.81628e+04 2.32897e+02 3.46650e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56163e+04 -2.93986e+03 -2.57782e+05 6.24208e+02 -1.44053e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56007e+04 -8.84526e+04 5.17740e+05 2.97607e+02 -1.83786e+02 Constr. rmsd 3.00488e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15860999 vol min/aver 0.299! load imb.: force 9.7% pme mesh/force 1.128 Step Time 15861000 31722.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34574e+03 2.43655e+04 1.79503e+04 1.58818e+02 3.47049e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57910e+04 -2.93374e+03 -2.58295e+05 6.09862e+02 -1.44537e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52810e+04 -8.92557e+04 5.17858e+05 2.95895e+02 -2.31598e+01 Constr. rmsd 3.07188e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15861999 vol min/aver 0.272! load imb.: force 12.3% pme mesh/force 1.100 Step Time 15862000 31724.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24666e+03 2.43853e+04 1.80298e+04 1.81785e+02 3.41525e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57838e+04 -1.73500e+03 -2.59627e+05 6.29575e+02 -1.44690e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58190e+04 -8.88706e+04 5.17824e+05 2.98775e+02 3.53075e+01 Constr. rmsd 2.96309e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15862999 vol min/aver 0.276! load imb.: force 9.9% pme mesh/force 1.138 Step Time 15863000 31726.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42445e+03 2.46076e+04 1.80111e+04 1.96569e+02 3.34945e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55811e+04 -2.53810e+03 -2.58530e+05 6.26953e+02 -1.44271e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46247e+04 -8.96460e+04 5.17857e+05 2.92383e+02 -3.85231e+02 Constr. rmsd 3.00866e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15863999 vol min/aver 0.262! load imb.: force 12.0% pme mesh/force 1.096 Step Time 15864000 31728.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51255e+03 2.40799e+04 1.79185e+04 1.63464e+02 3.34182e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57238e+04 -2.90347e+03 -2.58566e+05 6.24089e+02 -1.45105e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50006e+04 -9.01046e+04 5.17865e+05 2.94395e+02 -6.19783e+01 Constr. rmsd 2.88251e-06 DD step 15864999 vol min/aver 0.256 load imb.: force 9.1% pme mesh/force 1.138 Step Time 15865000 31730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39102e+03 2.41696e+04 1.81041e+04 1.89917e+02 3.44161e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58623e+04 -1.88402e+03 -2.59428e+05 6.15493e+02 -1.44538e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51098e+04 -8.94286e+04 5.18001e+05 2.94979e+02 6.10897e+02 Constr. rmsd 3.08130e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15865999 vol min/aver 0.261! load imb.: force 10.2% pme mesh/force 1.100 Step Time 15866000 31732.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53215e+03 2.42830e+04 1.80545e+04 2.11595e+02 3.47677e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57770e+04 -2.34794e+03 -2.58616e+05 6.69578e+02 -1.43960e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.40820e+04 -8.98776e+04 5.18005e+05 2.89478e+02 4.96676e+01 Constr. rmsd 2.90237e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15866999 vol min/aver 0.280! load imb.: force 10.7% pme mesh/force 1.123 Step Time 15867000 31734.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35614e+03 2.44565e+04 1.79787e+04 2.12388e+02 3.38588e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57373e+04 -2.41907e+03 -2.58972e+05 6.51255e+02 -1.44613e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51832e+04 -8.94294e+04 5.18042e+05 2.95372e+02 -2.56452e+02 Constr. rmsd 2.93357e-06 DD step 15867999 vol min/aver 0.302 load imb.: force 8.9% pme mesh/force 1.099 Step Time 15868000 31736.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52954e+03 2.41668e+04 1.80157e+04 1.84256e+02 3.48280e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57353e+04 -2.56797e+03 -2.58682e+05 6.13295e+02 -1.44522e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48819e+04 -8.96406e+04 5.18129e+05 2.93760e+02 -1.79867e+02 Constr. rmsd 3.06861e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15868999 vol min/aver 0.306! load imb.: force 10.3% pme mesh/force 1.089 Step Time 15869000 31738.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45508e+03 2.41991e+04 1.79720e+04 1.75570e+02 3.58804e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57656e+04 -2.63597e+03 -2.58540e+05 6.33591e+02 -1.44387e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48580e+04 -8.95295e+04 5.18135e+05 2.93631e+02 4.09537e+02 Constr. rmsd 3.00965e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15869999 vol min/aver 0.311! load imb.: force 13.5% pme mesh/force 1.110 Step Time 15870000 31740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49909e+03 2.41391e+04 1.78018e+04 2.00600e+02 3.48909e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57984e+04 -2.50164e+03 -2.58724e+05 6.58693e+02 -1.44639e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54226e+04 -8.92163e+04 5.18138e+05 2.96654e+02 -2.92954e+01 Constr. rmsd 2.86123e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15870999 vol min/aver 0.303! load imb.: force 8.3% pme mesh/force 1.118 Step Time 15871000 31742.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43827e+03 2.44196e+04 1.77566e+04 2.24474e+02 3.43134e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57562e+04 -1.97269e+03 -2.59145e+05 6.45796e+02 -1.44446e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50346e+04 -8.94114e+04 5.18296e+05 2.94577e+02 4.69969e+02 Constr. rmsd 2.92660e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15871999 vol min/aver 0.324! load imb.: force 11.3% pme mesh/force 1.151 Step Time 15872000 31744.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43957e+03 2.42120e+04 1.77425e+04 1.99435e+02 3.40324e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59716e+04 -1.98194e+03 -2.59361e+05 5.96067e+02 -1.44778e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53857e+04 -8.93926e+04 5.18189e+05 2.96456e+02 2.22637e+02 Constr. rmsd 2.98450e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15872999 vol min/aver 0.337! load imb.: force 10.1% pme mesh/force 1.099 Step Time 15873000 31746.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57121e+03 2.42957e+04 1.79372e+04 1.86166e+02 3.50992e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63025e+04 -2.36451e+03 -2.59477e+05 5.86874e+02 -1.44452e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56927e+04 -8.87591e+04 5.18452e+05 2.98099e+02 4.14250e+01 Constr. rmsd 3.04016e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15873999 vol min/aver 0.342! load imb.: force 9.3% pme mesh/force 1.104 Step Time 15874000 31748.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38167e+03 2.44639e+04 1.78159e+04 1.94015e+02 3.35466e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60195e+04 -1.87883e+03 -2.59781e+05 6.21051e+02 -1.44809e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52081e+04 -8.96013e+04 5.18482e+05 2.95506e+02 1.74679e+02 Constr. rmsd 3.02916e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15874999 vol min/aver 0.342! load imb.: force 8.5% pme mesh/force 1.123 Step Time 15875000 31750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55863e+03 2.45843e+04 1.79816e+04 1.72702e+02 3.56339e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60905e+04 -2.27040e+03 -2.59186e+05 6.66962e+02 -1.43838e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57661e+04 -8.80724e+04 5.18449e+05 2.98492e+02 3.19863e+02 Constr. rmsd 3.08032e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15875999 vol min/aver 0.347! load imb.: force 9.9% pme mesh/force 1.105 Step Time 15876000 31752.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47648e+03 2.45085e+04 1.78904e+04 1.70532e+02 3.42915e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58087e+04 -2.46451e+03 -2.58732e+05 5.98442e+02 -1.44315e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54786e+04 -8.88360e+04 5.18461e+05 2.96954e+02 -1.45755e+02 Constr. rmsd 3.09110e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15876999 vol min/aver 0.339! load imb.: force 11.1% pme mesh/force 1.067 Step Time 15877000 31754.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43100e+03 2.43805e+04 1.77518e+04 1.84350e+02 3.39299e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59936e+04 -2.52224e+03 -2.58615e+05 5.84628e+02 -1.44419e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48308e+04 -8.95879e+04 5.18422e+05 2.93486e+02 3.97913e+02 Constr. rmsd 2.88679e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15877999 vol min/aver 0.352! load imb.: force 8.4% pme mesh/force 1.132 Step Time 15878000 31756.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53151e+03 2.43290e+04 1.78859e+04 1.80375e+02 3.40445e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58774e+04 -2.44279e+03 -2.59356e+05 6.00523e+02 -1.44989e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50405e+04 -8.99488e+04 5.18411e+05 2.94608e+02 -2.28641e+02 Constr. rmsd 3.05894e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15878999 vol min/aver 0.352! load imb.: force 9.8% pme mesh/force 1.132 Step Time 15879000 31758.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62150e+03 2.44119e+04 1.77945e+04 1.82713e+02 3.49200e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59471e+04 -1.96753e+03 -2.59250e+05 5.97400e+02 -1.44170e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51654e+04 -8.90045e+04 5.18326e+05 2.95277e+02 -2.23703e+02 Constr. rmsd 3.08582e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15879999 vol min/aver 0.350! load imb.: force 11.1% pme mesh/force 1.092 Step Time 15880000 31760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44410e+03 2.46024e+04 1.78908e+04 1.57682e+02 3.47135e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57934e+04 -2.34422e+03 -2.58580e+05 6.16731e+02 -1.43947e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55638e+04 -8.83837e+04 5.18579e+05 2.97409e+02 4.54381e+01 Constr. rmsd 2.97792e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15880999 vol min/aver 0.341! load imb.: force 10.6% pme mesh/force 1.128 Step Time 15881000 31762.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59692e+03 2.48672e+04 1.78367e+04 1.87024e+02 3.39074e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55044e+04 -2.52079e+03 -2.58637e+05 6.05797e+02 -1.44169e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55883e+04 -8.85807e+04 5.18568e+05 2.97541e+02 6.81288e+00 Constr. rmsd 2.99126e-06 DD step 15881999 vol min/aver 0.305 load imb.: force 12.0% pme mesh/force 1.081 Step Time 15882000 31764.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48124e+03 2.44190e+04 1.80105e+04 1.94802e+02 3.37281e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57165e+04 -2.24707e+03 -2.59112e+05 5.85778e+02 -1.44579e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60842e+04 -8.84945e+04 5.18798e+05 3.00195e+02 1.78787e+01 Constr. rmsd 3.06613e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15882999 vol min/aver 0.337! load imb.: force 10.7% pme mesh/force 1.118 Step Time 15883000 31766.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32877e+03 2.43955e+04 1.78743e+04 1.94968e+02 3.44219e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58605e+04 -2.36107e+03 -2.59340e+05 5.98860e+02 -1.45006e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55234e+04 -8.94823e+04 5.18687e+05 2.97193e+02 3.37084e+02 Constr. rmsd 3.04989e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15883999 vol min/aver 0.341! load imb.: force 8.7% pme mesh/force 1.123 Step Time 15884000 31768.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42429e+03 2.43269e+04 1.79457e+04 1.76595e+02 3.47378e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57539e+04 -2.67410e+03 -2.58721e+05 6.20843e+02 -1.44673e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50389e+04 -8.96336e+04 5.18586e+05 2.94600e+02 -1.72136e+02 Constr. rmsd 2.95649e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15884999 vol min/aver 0.340! load imb.: force 12.2% pme mesh/force 1.138 Step Time 15885000 31770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49531e+03 2.44833e+04 1.80005e+04 1.90487e+02 3.48789e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58179e+04 -2.40155e+03 -2.59077e+05 5.97762e+02 -1.44406e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56583e+04 -8.87473e+04 5.18800e+05 2.97915e+02 2.08651e+02 Constr. rmsd 2.97263e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15885999 vol min/aver 0.335! load imb.: force 10.6% pme mesh/force 1.100 Step Time 15886000 31772.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45773e+03 2.44005e+04 1.80854e+04 1.76027e+02 3.26714e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55859e+04 -2.02259e+03 -2.59891e+05 5.90138e+02 -1.45351e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51972e+04 -9.01539e+04 5.18921e+05 2.95447e+02 7.12907e+01 Constr. rmsd 3.01116e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15886999 vol min/aver 0.343! load imb.: force 11.2% pme mesh/force 1.126 Step Time 15887000 31774.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44489e+03 2.44452e+04 1.78855e+04 1.60595e+02 3.44848e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54596e+04 -3.23149e+03 -2.57774e+05 6.29742e+02 -1.44531e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49310e+04 -8.96004e+04 5.18784e+05 2.94022e+02 -1.91228e+02 Constr. rmsd 3.06418e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15887999 vol min/aver 0.353! load imb.: force 13.1% pme mesh/force 1.088 Step Time 15888000 31776.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46986e+03 2.46222e+04 1.78280e+04 1.70738e+02 3.34798e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53583e+04 -2.45669e+03 -2.58356e+05 5.68318e+02 -1.44447e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49465e+04 -8.95010e+04 5.18854e+05 2.94105e+02 -7.00122e+01 Constr. rmsd 3.07409e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15888999 vol min/aver 0.345! load imb.: force 9.9% pme mesh/force 1.068 Step Time 15889000 31778.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39438e+03 2.45480e+04 1.78686e+04 1.99594e+02 3.42571e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56512e+04 -1.93906e+03 -2.59668e+05 5.73676e+02 -1.44946e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45922e+04 -9.03541e+04 5.18881e+05 2.92209e+02 8.47037e+01 Constr. rmsd 3.05881e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15889999 vol min/aver 0.356! load imb.: force 9.0% pme mesh/force 1.117 Step Time 15890000 31780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47213e+03 2.41840e+04 1.78641e+04 1.84188e+02 3.34507e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57066e+04 -2.32888e+03 -2.58381e+05 6.04928e+02 -1.44348e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51398e+04 -8.92086e+04 5.18835e+05 2.95140e+02 -4.93985e+02 Constr. rmsd 3.00124e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15890999 vol min/aver 0.354! load imb.: force 11.8% pme mesh/force 1.111 Step Time 15891000 31782.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42140e+03 2.43218e+04 1.78497e+04 1.93138e+02 3.39726e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59193e+04 -2.41144e+03 -2.58127e+05 6.01674e+02 -1.43834e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56805e+04 -8.81538e+04 5.18932e+05 2.98034e+02 1.05145e+01 Constr. rmsd 2.94595e-06 DD step 15891999 vol min/aver 0.345 load imb.: force 8.7% pme mesh/force 1.111 Step Time 15892000 31784.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54965e+03 2.42150e+04 1.80602e+04 1.73565e+02 3.40625e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59350e+04 -3.44569e+03 -2.57620e+05 6.16375e+02 -1.44109e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49038e+04 -8.92055e+04 5.18910e+05 2.93876e+02 -3.12897e+02 Constr. rmsd 3.05097e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15892999 vol min/aver 0.346! load imb.: force 11.5% pme mesh/force 1.066 Step Time 15893000 31786.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49567e+03 2.45179e+04 1.78303e+04 1.48155e+02 3.40356e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57601e+04 -1.50602e+03 -2.60089e+05 5.83502e+02 -1.44856e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58537e+04 -8.90024e+04 5.18933e+05 2.98961e+02 -1.93140e+02 Constr. rmsd 2.99534e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15893999 vol min/aver 0.357! load imb.: force 14.0% pme mesh/force 1.124 Step Time 15894000 31788.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36141e+03 2.43652e+04 1.78793e+04 1.88045e+02 3.52450e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57470e+04 -1.80808e+03 -2.59513e+05 6.12564e+02 -1.44643e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53089e+04 -8.93338e+04 5.18954e+05 2.96045e+02 2.64727e+02 Constr. rmsd 3.00799e-06 DD step 15894999 vol min/aver 0.355 load imb.: force 15.6% pme mesh/force 1.086 Step Time 15895000 31790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49048e+03 2.41716e+04 1.78557e+04 1.77509e+02 3.34530e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54985e+04 -2.66115e+03 -2.58630e+05 6.17700e+02 -1.45134e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56760e+04 -8.94583e+04 5.18900e+05 2.98010e+02 -3.94002e+02 Constr. rmsd 3.02383e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15895999 vol min/aver 0.365! load imb.: force 13.9% pme mesh/force 1.085 Step Time 15896000 31792.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33622e+03 2.43472e+04 1.78892e+04 1.87190e+02 3.46850e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58650e+04 -2.79986e+03 -2.58415e+05 5.66892e+02 -1.44554e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51270e+04 -8.94272e+04 5.18945e+05 2.95071e+02 -9.26595e+01 Constr. rmsd 3.01322e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15896999 vol min/aver 0.339! load imb.: force 9.9% pme mesh/force 1.108 Step Time 15897000 31794.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48182e+03 2.45483e+04 1.79428e+04 1.71140e+02 3.38527e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57335e+04 -2.52705e+03 -2.58730e+05 6.67693e+02 -1.44327e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52507e+04 -8.90760e+04 5.19043e+05 2.95734e+02 -1.90746e+01 Constr. rmsd 2.83086e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15897999 vol min/aver 0.329! load imb.: force 11.2% pme mesh/force 1.089 Step Time 15898000 31796.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49976e+03 2.44717e+04 1.80888e+04 1.72163e+02 3.47736e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57221e+04 -1.82058e+03 -2.59115e+05 5.96235e+02 -1.43908e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55003e+04 -8.84075e+04 5.19308e+05 2.97069e+02 5.87979e+02 Constr. rmsd 2.98026e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15898999 vol min/aver 0.294! load imb.: force 13.7% pme mesh/force 1.055 Step Time 15899000 31798.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26488e+03 2.45326e+04 1.78086e+04 1.77597e+02 3.46251e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58469e+04 -2.54540e+03 -2.58689e+05 6.50055e+02 -1.44491e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54979e+04 -8.89931e+04 5.19215e+05 2.97057e+02 1.69257e+02 Constr. rmsd 3.16229e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15899999 vol min/aver 0.304! load imb.: force 12.8% pme mesh/force 1.100 Step Time 15900000 31800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49700e+03 2.42972e+04 1.79986e+04 1.88053e+02 3.36912e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56528e+04 -1.94145e+03 -2.59854e+05 6.41783e+02 -1.45151e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53931e+04 -8.97576e+04 5.19415e+05 2.96496e+02 -1.86748e+02 Constr. rmsd 2.87586e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15900999 vol min/aver 0.321! load imb.: force 9.9% pme mesh/force 1.090 Step Time 15901000 31802.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56959e+03 2.43783e+04 1.79278e+04 1.77847e+02 3.45834e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58570e+04 -2.35764e+03 -2.58974e+05 6.29706e+02 -1.44333e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55912e+04 -8.87417e+04 5.19496e+05 2.97556e+02 1.94519e+02 Constr. rmsd 3.05229e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15901999 vol min/aver 0.324! load imb.: force 10.1% pme mesh/force 1.082 Step Time 15902000 31804.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54810e+03 2.45067e+04 1.80325e+04 1.94889e+02 3.37041e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57997e+04 -2.44059e+03 -2.59172e+05 6.17841e+02 -1.44543e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51308e+04 -8.94119e+04 5.19565e+05 2.95092e+02 -2.57326e+02 Constr. rmsd 2.85867e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15902999 vol min/aver 0.353! load imb.: force 9.4% pme mesh/force 1.091 Step Time 15903000 31806.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29453e+03 2.45664e+04 1.78385e+04 1.59811e+02 3.38712e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59929e+04 -2.29772e+03 -2.59636e+05 6.67228e+02 -1.45027e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46269e+04 -9.04002e+04 5.19542e+05 2.92394e+02 1.47325e+02 Constr. rmsd 2.98583e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15903999 vol min/aver 0.354! load imb.: force 9.6% pme mesh/force 1.061 Step Time 15904000 31808.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42308e+03 2.42513e+04 1.79130e+04 1.90019e+02 3.47973e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60403e+04 -2.27373e+03 -2.59644e+05 6.45452e+02 -1.44975e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56932e+04 -8.92814e+04 5.19364e+05 2.98102e+02 -1.17198e+02 Constr. rmsd 3.06139e-06 DD step 15904999 vol min/aver 0.349 load imb.: force 13.7% pme mesh/force 1.078 Step Time 15905000 31810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39101e+03 2.42008e+04 1.78451e+04 1.99007e+02 3.40551e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56435e+04 -2.75089e+03 -2.58733e+05 5.98845e+02 -1.45200e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56033e+04 -8.95968e+04 5.19580e+05 2.97621e+02 7.10245e+02 Constr. rmsd 3.13926e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15905999 vol min/aver 0.351! load imb.: force 9.8% pme mesh/force 1.057 Step Time 15906000 31812.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45107e+03 2.39641e+04 1.79840e+04 1.32823e+02 3.47621e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60929e+04 -1.82610e+03 -2.60214e+05 5.89016e+02 -1.45350e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55579e+04 -8.97920e+04 5.19740e+05 2.97378e+02 3.32351e+02 Constr. rmsd 3.06139e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15906999 vol min/aver 0.324! load imb.: force 11.8% pme mesh/force 1.062 Step Time 15907000 31814.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55235e+03 2.41176e+04 1.80365e+04 2.02800e+02 3.32171e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55727e+04 -1.54131e+03 -2.60003e+05 5.95317e+02 -1.45146e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57183e+04 -8.94272e+04 5.19724e+05 2.98237e+02 1.49506e+02 Constr. rmsd 3.05850e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15907999 vol min/aver 0.315! load imb.: force 11.1% pme mesh/force 1.067 Step Time 15908000 31816.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37932e+03 2.43256e+04 1.78915e+04 1.43519e+02 3.44258e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58333e+04 -1.39837e+03 -2.60668e+05 5.89578e+02 -1.45461e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53982e+04 -9.00630e+04 5.19669e+05 2.96523e+02 1.61863e+02 Constr. rmsd 3.00992e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15908999 vol min/aver 0.319! load imb.: force 12.6% pme mesh/force 1.064 Step Time 15909000 31818.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52355e+03 2.41827e+04 1.78904e+04 1.61610e+02 3.50918e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61538e+04 -2.02504e+03 -2.59702e+05 6.21433e+02 -1.44685e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53205e+04 -8.93643e+04 5.19808e+05 2.96107e+02 5.18249e+02 Constr. rmsd 3.05421e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15909999 vol min/aver 0.327! load imb.: force 8.9% pme mesh/force 1.091 Step Time 15910000 31820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51875e+03 2.39642e+04 1.78672e+04 1.75743e+02 3.52692e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58219e+04 -2.65189e+03 -2.58283e+05 6.49427e+02 -1.44411e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52240e+04 -8.91869e+04 5.19621e+05 2.95590e+02 2.97369e+02 Constr. rmsd 3.25325e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15910999 vol min/aver 0.336! load imb.: force 9.1% pme mesh/force 1.052 Step Time 15911000 31822.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67148e+03 2.42821e+04 1.78037e+04 1.86398e+02 3.34207e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57869e+04 -2.07715e+03 -2.58608e+05 5.93581e+02 -1.44019e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51872e+04 -8.88319e+04 5.19705e+05 2.95393e+02 4.06578e+02 Constr. rmsd 2.95501e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15911999 vol min/aver 0.310! load imb.: force 10.4% pme mesh/force 1.059 Step Time 15912000 31824.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67544e+03 2.44043e+04 1.78672e+04 1.56064e+02 3.42586e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60413e+04 -1.60248e+03 -2.59973e+05 6.31067e+02 -1.44374e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49382e+04 -8.94359e+04 5.19659e+05 2.94061e+02 1.62820e+02 Constr. rmsd 2.87657e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15912999 vol min/aver 0.332! load imb.: force 11.3% pme mesh/force 1.157 Step Time 15913000 31826.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61313e+03 2.40278e+04 1.79700e+04 1.89407e+02 3.34635e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58192e+04 -2.54954e+03 -2.59227e+05 6.07550e+02 -1.45203e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55830e+04 -8.96203e+04 5.19634e+05 2.97512e+02 -8.46602e+01 Constr. rmsd 3.05926e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15913999 vol min/aver 0.331! load imb.: force 8.8% pme mesh/force 1.124 Step Time 15914000 31828.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59045e+03 2.42803e+04 1.78819e+04 1.82778e+02 3.44177e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61282e+04 -2.53394e+03 -2.59306e+05 5.83723e+02 -1.44751e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51747e+04 -8.95760e+04 5.19672e+05 2.95327e+02 -3.33665e+02 Constr. rmsd 2.85209e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15914999 vol min/aver 0.328! load imb.: force 14.2% pme mesh/force 1.107 Step Time 15915000 31830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54496e+03 2.47741e+04 1.78362e+04 1.37063e+02 3.51126e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58558e+04 -2.40848e+03 -2.58628e+05 6.09277e+02 -1.43768e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53765e+04 -8.83917e+04 5.19878e+05 2.96407e+02 4.60746e+02 Constr. rmsd 3.11572e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15915999 vol min/aver 0.347! load imb.: force 9.5% pme mesh/force 1.100 Step Time 15916000 31832.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46512e+03 2.43260e+04 1.79025e+04 1.99339e+02 3.41957e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60096e+04 -2.55930e+03 -2.58740e+05 5.98235e+02 -1.44379e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49876e+04 -8.93916e+04 5.19863e+05 2.94326e+02 -1.83759e+02 Constr. rmsd 2.93844e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15916999 vol min/aver 0.345! load imb.: force 10.1% pme mesh/force 1.082 Step Time 15917000 31834.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51831e+03 2.42021e+04 1.77855e+04 1.67426e+02 3.41491e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58071e+04 -2.08540e+03 -2.59592e+05 6.20564e+02 -1.45162e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53342e+04 -8.98276e+04 5.19934e+05 2.96181e+02 3.10596e+02 Constr. rmsd 2.97015e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15917999 vol min/aver 0.347! load imb.: force 15.6% pme mesh/force 1.065 Step Time 15918000 31836.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48338e+03 2.43031e+04 1.80739e+04 1.69940e+02 3.61352e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59509e+04 -2.45074e+03 -2.59381e+05 6.03416e+02 -1.44634e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53438e+04 -8.92902e+04 5.20058e+05 2.96232e+02 3.37504e+02 Constr. rmsd 3.00717e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15918999 vol min/aver 0.346! load imb.: force 14.4% pme mesh/force 1.111 Step Time 15919000 31838.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57436e+03 2.44948e+04 1.78246e+04 2.00981e+02 3.44829e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57209e+04 -1.99439e+03 -2.59513e+05 5.89029e+02 -1.44654e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50104e+04 -8.96439e+04 5.20095e+05 2.94448e+02 1.38820e+02 Constr. rmsd 3.05218e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15919999 vol min/aver 0.328! load imb.: force 12.0% pme mesh/force 1.043 Step Time 15920000 31840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61187e+03 2.47745e+04 1.79451e+04 1.67701e+02 3.36971e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58234e+04 -2.77464e+03 -2.58412e+05 6.49880e+02 -1.43844e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53954e+04 -8.84489e+04 5.20093e+05 2.96508e+02 -4.03351e+02 Constr. rmsd 2.99601e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15920999 vol min/aver 0.331! load imb.: force 9.1% pme mesh/force 1.078 Step Time 15921000 31842.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60367e+03 2.41419e+04 1.78601e+04 1.81551e+02 3.51254e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59112e+04 -1.68451e+03 -2.59500e+05 6.18720e+02 -1.44355e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62438e+04 -8.81111e+04 5.20006e+05 3.01049e+02 2.94833e+02 Constr. rmsd 3.14552e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15921999 vol min/aver 0.314! load imb.: force 9.9% pme mesh/force 1.080 Step Time 15922000 31844.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48054e+03 2.50269e+04 1.78503e+04 1.66255e+02 3.51126e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59019e+04 -2.65915e+03 -2.58439e+05 6.23865e+02 -1.43537e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54819e+04 -8.80556e+04 5.20030e+05 2.96971e+02 3.40633e+02 Constr. rmsd 3.02536e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15922999 vol min/aver 0.313! load imb.: force 10.4% pme mesh/force 1.102 Step Time 15923000 31846.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47553e+03 2.46127e+04 1.78090e+04 1.52838e+02 3.33225e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60585e+04 -2.43852e+03 -2.59354e+05 6.34445e+02 -1.44717e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54174e+04 -8.92999e+04 5.20107e+05 2.96626e+02 -2.76995e+02 Constr. rmsd 3.04802e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15923999 vol min/aver 0.335! load imb.: force 10.5% pme mesh/force 1.101 Step Time 15924000 31848.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68464e+03 2.45269e+04 1.78875e+04 1.83894e+02 3.42846e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58168e+04 -2.58167e+03 -2.58931e+05 6.48073e+02 -1.44336e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52735e+04 -8.90626e+04 5.20109e+05 2.95856e+02 -1.14512e+02 Constr. rmsd 3.01851e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15924999 vol min/aver 0.338! load imb.: force 9.4% pme mesh/force 1.082 Step Time 15925000 31850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41843e+03 2.44042e+04 1.77801e+04 1.92924e+02 3.46157e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60524e+04 -2.80351e+03 -2.58366e+05 5.99842e+02 -1.44260e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56684e+04 -8.85916e+04 5.20138e+05 2.97969e+02 1.33808e+02 Constr. rmsd 3.00575e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15925999 vol min/aver 0.348! load imb.: force 9.7% pme mesh/force 1.102 Step Time 15926000 31852.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55782e+03 2.46391e+04 1.78859e+04 1.74041e+02 3.45307e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58329e+04 -2.58433e+03 -2.57957e+05 5.96310e+02 -1.43402e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47257e+04 -8.86760e+04 5.20108e+05 2.92924e+02 1.30185e+02 Constr. rmsd 3.09038e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15926999 vol min/aver 0.343! load imb.: force 8.6% pme mesh/force 1.082 Step Time 15927000 31854.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49959e+03 2.48349e+04 1.78408e+04 2.06680e+02 3.37517e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56399e+04 -2.36638e+03 -2.59239e+05 5.91023e+02 -1.44617e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50376e+04 -8.95794e+04 5.20253e+05 2.94593e+02 -3.77676e+02 Constr. rmsd 2.95130e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15927999 vol min/aver 0.324! load imb.: force 10.5% pme mesh/force 1.057 Step Time 15928000 31856.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52222e+03 2.41329e+04 1.80555e+04 1.86285e+02 3.52307e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58309e+04 -2.04896e+03 -2.59026e+05 6.71919e+02 -1.44152e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55618e+04 -8.85900e+04 5.20264e+05 2.97399e+02 1.60835e+02 Constr. rmsd 3.03283e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15928999 vol min/aver 0.312! load imb.: force 11.9% pme mesh/force 1.081 Step Time 15929000 31858.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40270e+03 2.41512e+04 1.80075e+04 2.00504e+02 3.45493e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60602e+04 -1.96373e+03 -2.60545e+05 6.10297e+02 -1.45621e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49909e+04 -9.06305e+04 5.20305e+05 2.94343e+02 -2.46546e+02 Constr. rmsd 3.02044e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15929999 vol min/aver 0.328! load imb.: force 10.7% pme mesh/force 1.072 Step Time 15930000 31860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66379e+03 2.42846e+04 1.79706e+04 2.12495e+02 3.32391e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59666e+04 -2.56975e+03 -2.59149e+05 5.82065e+02 -1.44715e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51907e+04 -8.95245e+04 5.20295e+05 2.95412e+02 -7.22514e+02 Constr. rmsd 2.96915e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15930999 vol min/aver 0.326! load imb.: force 9.5% pme mesh/force 1.066 Step Time 15931000 31862.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39964e+03 2.40449e+04 1.79024e+04 1.70632e+02 3.51796e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58971e+04 -2.63185e+03 -2.58948e+05 6.14547e+02 -1.45032e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51536e+04 -8.98788e+04 5.20404e+05 2.95214e+02 -1.60810e+02 Constr. rmsd 3.03453e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15931999 vol min/aver 0.338! load imb.: force 11.3% pme mesh/force 1.095 Step Time 15932000 31864.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42792e+03 2.42500e+04 1.78912e+04 2.54000e+02 3.46359e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58364e+04 -2.07922e+03 -2.59119e+05 5.78423e+02 -1.44497e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50205e+04 -8.94763e+04 5.20660e+05 2.94502e+02 3.39294e+02 Constr. rmsd 3.04066e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15932999 vol min/aver 0.325! load imb.: force 10.9% pme mesh/force 1.073 Step Time 15933000 31866.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53446e+03 2.43263e+04 1.79477e+04 1.86924e+02 3.46222e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60037e+04 -2.15648e+03 -2.59040e+05 5.99297e+02 -1.44136e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50267e+04 -8.91094e+04 5.20474e+05 2.94535e+02 2.72155e+02 Constr. rmsd 3.00942e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15933999 vol min/aver 0.319! load imb.: force 12.9% pme mesh/force 1.078 Step Time 15934000 31868.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53117e+03 2.40696e+04 1.79448e+04 1.96891e+02 3.50141e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60343e+04 -2.26458e+03 -2.59559e+05 6.42302e+02 -1.44903e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56796e+04 -8.92238e+04 5.20601e+05 2.98029e+02 4.30374e+02 Constr. rmsd 2.96702e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15934999 vol min/aver 0.322! load imb.: force 10.5% pme mesh/force 1.064 Step Time 15935000 31870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55335e+03 2.48098e+04 1.79781e+04 1.76016e+02 3.59399e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60618e+04 -2.68414e+03 -2.58660e+05 6.10421e+02 -1.43561e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57182e+04 -8.78429e+04 5.20574e+05 2.98236e+02 4.80958e+02 Constr. rmsd 3.00822e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15935999 vol min/aver 0.308! load imb.: force 9.6% pme mesh/force 1.085 Step Time 15936000 31872.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55764e+03 2.45728e+04 1.79726e+04 1.72541e+02 3.51077e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57463e+04 -2.81584e+03 -2.58363e+05 5.98180e+02 -1.44048e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56068e+04 -8.84417e+04 5.20731e+05 2.97639e+02 -3.29906e+02 Constr. rmsd 3.10791e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15936999 vol min/aver 0.338! load imb.: force 8.8% pme mesh/force 1.087 Step Time 15937000 31874.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41200e+03 2.47766e+04 1.79486e+04 2.28310e+02 3.52537e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59918e+04 -2.66561e+03 -2.58664e+05 6.27979e+02 -1.43819e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56175e+04 -8.82018e+04 5.20889e+05 2.97697e+02 4.84563e+02 Constr. rmsd 3.11989e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15937999 vol min/aver 0.316! load imb.: force 8.8% pme mesh/force 1.120 Step Time 15938000 31876.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51054e+03 2.43200e+04 1.79678e+04 1.87702e+02 3.45245e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61953e+04 -1.69726e+03 -2.60955e+05 6.04904e+02 -1.45413e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60557e+04 -8.93575e+04 5.20960e+05 3.00042e+02 -7.08597e+01 Constr. rmsd 3.09027e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15938999 vol min/aver 0.289! load imb.: force 11.5% pme mesh/force 1.083 Step Time 15939000 31878.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63992e+03 2.42042e+04 1.80386e+04 1.93155e+02 3.50412e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63312e+04 -2.68672e+03 -2.59206e+05 6.10447e+02 -1.44371e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58024e+04 -8.85685e+04 5.20979e+05 2.98686e+02 2.02339e+02 Constr. rmsd 3.05750e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15939999 vol min/aver 0.298! load imb.: force 11.5% pme mesh/force 1.106 Step Time 15940000 31880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48533e+03 2.44813e+04 1.80887e+04 1.92032e+02 3.48935e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60829e+04 -1.74077e+03 -2.60420e+05 5.74717e+02 -1.44766e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52552e+04 -8.95108e+04 5.21001e+05 2.95758e+02 4.07684e+02 Constr. rmsd 2.93184e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15940999 vol min/aver 0.332! load imb.: force 15.7% pme mesh/force 1.094 Step Time 15941000 31882.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49652e+03 2.42870e+04 1.79494e+04 1.70460e+02 3.46961e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64958e+04 -2.82998e+03 -2.59399e+05 6.25508e+02 -1.44735e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47414e+04 -8.99937e+04 5.20877e+05 2.93007e+02 -4.59712e-01 Constr. rmsd 3.06199e-06 DD step 15941999 vol min/aver 0.350 load imb.: force 7.8% pme mesh/force 1.121 Step Time 15942000 31884.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30946e+03 2.42176e+04 1.79597e+04 1.92181e+02 3.55499e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62392e+04 -2.22034e+03 -2.60060e+05 5.95883e+02 -1.45212e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51015e+04 -9.01101e+04 5.20960e+05 2.94935e+02 3.40880e+02 Constr. rmsd 3.04319e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15942999 vol min/aver 0.349! load imb.: force 10.1% pme mesh/force 1.077 Step Time 15943000 31886.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68870e+03 2.47096e+04 1.81164e+04 1.78518e+02 3.44466e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60979e+04 -2.06200e+03 -2.60034e+05 6.37169e+02 -1.44223e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48823e+04 -8.93412e+04 5.21100e+05 2.93762e+02 3.26751e+01 Constr. rmsd 2.90011e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15943999 vol min/aver 0.340! load imb.: force 10.7% pme mesh/force 1.045 Step Time 15944000 31888.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46515e+03 2.42561e+04 1.79271e+04 2.05520e+02 3.37261e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61866e+04 -1.93884e+03 -2.59732e+05 6.32384e+02 -1.44625e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56318e+04 -8.89932e+04 5.21019e+05 2.97773e+02 7.25721e+02 Constr. rmsd 3.01760e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15944999 vol min/aver 0.335! load imb.: force 11.9% pme mesh/force 1.101 Step Time 15945000 31890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41152e+03 2.46134e+04 1.78668e+04 1.86739e+02 3.57189e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63008e+04 -2.19075e+03 -2.59142e+05 5.90857e+02 -1.43791e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51721e+04 -8.86188e+04 5.21207e+05 2.95313e+02 2.56312e+02 Constr. rmsd 2.93772e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15945999 vol min/aver 0.361! load imb.: force 8.3% pme mesh/force 1.074 Step Time 15946000 31892.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50989e+03 2.42554e+04 1.81683e+04 1.82183e+02 3.40835e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58891e+04 -2.30037e+03 -2.59089e+05 6.07639e+02 -1.44369e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54340e+04 -8.89350e+04 5.21218e+05 2.96715e+02 -1.95976e+02 Constr. rmsd 3.14488e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15946999 vol min/aver 0.358! load imb.: force 9.8% pme mesh/force 1.074 Step Time 15947000 31894.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54090e+03 2.48181e+04 1.79618e+04 1.85993e+02 3.34032e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57747e+04 -2.50370e+03 -2.58645e+05 6.07428e+02 -1.43919e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54281e+04 -8.84908e+04 5.21179e+05 2.96683e+02 1.16038e+01 Constr. rmsd 3.06775e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15947999 vol min/aver 0.354! load imb.: force 10.7% pme mesh/force 1.085 Step Time 15948000 31896.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60512e+03 2.44017e+04 1.81427e+04 1.81498e+02 3.36853e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58193e+04 -2.30257e+03 -2.59357e+05 6.17261e+02 -1.44523e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58459e+04 -8.86773e+04 5.21161e+05 2.98919e+02 6.91203e+01 Constr. rmsd 3.08118e-06 DD step 15948999 vol min/aver 0.351 load imb.: force 11.3% pme mesh/force 1.071 Step Time 15949000 31898.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43416e+03 2.42944e+04 1.81389e+04 1.51428e+02 3.48302e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61550e+04 -2.46621e+03 -2.59137e+05 5.80971e+02 -1.44365e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59760e+04 -8.83890e+04 5.21218e+05 2.99616e+02 -1.22923e+01 Constr. rmsd 3.22569e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15949999 vol min/aver 0.351! load imb.: force 10.6% pme mesh/force 1.089 Step Time 15950000 31900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52581e+03 2.43447e+04 1.79378e+04 2.34404e+02 3.58931e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61793e+04 -2.62659e+03 -2.58901e+05 5.98331e+02 -1.44118e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57574e+04 -8.83603e+04 5.21427e+05 2.98445e+02 2.36737e+01 Constr. rmsd 2.99089e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15950999 vol min/aver 0.343! load imb.: force 11.5% pme mesh/force 1.058 Step Time 15951000 31902.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50936e+03 2.42551e+04 1.81156e+04 2.29490e+02 3.47451e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60494e+04 -2.69536e+03 -2.59163e+05 6.20516e+02 -1.44605e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57116e+04 -8.88930e+04 5.21407e+05 2.98201e+02 3.45652e+02 Constr. rmsd 2.92421e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15951999 vol min/aver 0.362! load imb.: force 7.1% pme mesh/force 1.105 Step Time 15952000 31904.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63376e+03 2.41365e+04 1.80526e+04 2.08727e+02 3.50406e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62635e+04 -2.05714e+03 -2.59776e+05 6.20111e+02 -1.44414e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56405e+04 -8.87735e+04 5.21453e+05 2.97820e+02 3.71338e+02 Constr. rmsd 2.95542e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15952999 vol min/aver 0.357! load imb.: force 13.9% pme mesh/force 1.098 Step Time 15953000 31906.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48523e+03 2.42810e+04 1.79562e+04 2.00209e+02 3.54927e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63029e+04 -3.19667e+03 -2.58386e+05 6.39517e+02 -1.44169e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50324e+04 -8.91362e+04 5.21415e+05 2.94565e+02 -3.78259e+01 Constr. rmsd 2.98128e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15953999 vol min/aver 0.340! load imb.: force 9.5% pme mesh/force 1.078 Step Time 15954000 31908.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63554e+03 2.45147e+04 1.81454e+04 1.49740e+02 3.58410e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62168e+04 -2.22897e+03 -2.59082e+05 6.25526e+02 -1.43439e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61953e+04 -8.72435e+04 5.21556e+05 3.00789e+02 2.13830e+02 Constr. rmsd 3.11004e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15954999 vol min/aver 0.344! load imb.: force 10.5% pme mesh/force 1.074 Step Time 15955000 31910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49500e+03 2.48098e+04 1.81396e+04 2.00187e+02 3.55271e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62786e+04 -2.17429e+03 -2.59192e+05 6.21091e+02 -1.43270e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54767e+04 -8.77930e+04 5.21582e+05 2.96943e+02 5.80931e+02 Constr. rmsd 2.94441e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15955999 vol min/aver 0.334! load imb.: force 9.6% pme mesh/force 1.111 Step Time 15956000 31912.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48305e+03 2.42852e+04 1.79380e+04 2.03476e+02 3.45066e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61287e+04 -2.25579e+03 -2.59207e+05 6.26502e+02 -1.44347e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58842e+04 -8.84632e+04 5.21569e+05 2.99124e+02 2.16447e+02 Constr. rmsd 3.01399e-06 DD step 15956999 vol min/aver 0.337 load imb.: force 10.1% pme mesh/force 1.103 Step Time 15957000 31914.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51407e+03 2.40827e+04 1.80701e+04 1.75338e+02 3.54720e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61576e+04 -2.46592e+03 -2.59186e+05 6.54607e+02 -1.44451e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53437e+04 -8.91071e+04 5.21498e+05 2.96232e+02 5.78621e+02 Constr. rmsd 3.11069e-06 DD step 15957999 vol min/aver 0.332 load imb.: force 10.6% pme mesh/force 1.068 Step Time 15958000 31916.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58833e+03 2.42425e+04 1.80175e+04 1.64070e+02 3.50509e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64854e+04 -2.86336e+03 -2.58463e+05 6.23915e+02 -1.43699e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56756e+04 -8.80238e+04 5.21510e+05 2.98008e+02 -2.93712e+02 Constr. rmsd 2.99890e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15958999 vol min/aver 0.325! load imb.: force 10.9% pme mesh/force 1.094 Step Time 15959000 31918.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41654e+03 2.46863e+04 1.79414e+04 2.05507e+02 3.44587e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61029e+04 -2.32592e+03 -2.59202e+05 6.05815e+02 -1.44123e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48889e+04 -8.92344e+04 5.21612e+05 2.93797e+02 -1.96257e+02 Constr. rmsd 2.97800e-06 DD step 15959999 vol min/aver 0.331 load imb.: force 10.8% pme mesh/force 1.103 Step Time 15960000 31920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54269e+03 2.44341e+04 1.79234e+04 1.80586e+02 3.50686e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62087e+04 -2.29498e+03 -2.59622e+05 5.89847e+02 -1.44531e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56866e+04 -8.88445e+04 5.21614e+05 2.98067e+02 2.01909e+02 Constr. rmsd 3.11414e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15960999 vol min/aver 0.321! load imb.: force 10.9% pme mesh/force 1.099 Step Time 15961000 31922.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46833e+03 2.40792e+04 1.79611e+04 1.66615e+02 3.43086e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61737e+04 -2.65465e+03 -2.58993e+05 6.21412e+02 -1.44746e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47324e+04 -9.00136e+04 5.21402e+05 2.92959e+02 -3.87226e+02 Constr. rmsd 3.05988e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15961999 vol min/aver 0.324! load imb.: force 11.5% pme mesh/force 1.127 Step Time 15962000 31924.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29653e+03 2.39242e+04 1.78710e+04 2.12809e+02 3.38771e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63686e+04 -2.08021e+03 -2.59904e+05 6.21612e+02 -1.45302e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.37567e+04 -9.15454e+04 5.21379e+05 2.87737e+02 8.62190e+01 Constr. rmsd 2.94431e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15962999 vol min/aver 0.319! load imb.: force 9.8% pme mesh/force 1.092 Step Time 15963000 31926.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39164e+03 2.41609e+04 1.80937e+04 1.90922e+02 3.47355e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63046e+04 -1.78306e+03 -2.60327e+05 5.95451e+02 -1.44900e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43032e+04 -9.05965e+04 5.21554e+05 2.90662e+02 -2.65602e+02 Constr. rmsd 3.09145e-06 DD step 15963999 vol min/aver 0.351 load imb.: force 8.4% pme mesh/force 1.085 Step Time 15964000 31928.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54922e+03 2.40573e+04 1.80359e+04 2.07782e+02 3.46119e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60368e+04 -2.56188e+03 -2.58961e+05 5.97604e+02 -1.44577e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51265e+04 -8.94507e+04 5.21609e+05 2.95069e+02 7.78579e+01 Constr. rmsd 3.10764e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15964999 vol min/aver 0.322! load imb.: force 11.2% pme mesh/force 1.093 Step Time 15965000 31930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39771e+03 2.40940e+04 1.78975e+04 1.86469e+02 3.41078e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64786e+04 -2.71142e+03 -2.58320e+05 6.17152e+02 -1.43949e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52592e+04 -8.86897e+04 5.21437e+05 2.95779e+02 -2.24967e+02 Constr. rmsd 3.11852e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15965999 vol min/aver 0.321! load imb.: force 11.3% pme mesh/force 1.078 Step Time 15966000 31932.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49406e+03 2.41980e+04 1.78878e+04 1.80054e+02 3.55599e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61642e+04 -2.54643e+03 -2.58420e+05 5.92871e+02 -1.43894e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57584e+04 -8.81353e+04 5.21391e+05 2.98451e+02 -7.36612e+01 Constr. rmsd 3.01642e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15966999 vol min/aver 0.333! load imb.: force 13.9% pme mesh/force 1.112 Step Time 15967000 31934.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53127e+03 2.41492e+04 1.81122e+04 1.69623e+02 3.48557e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59711e+04 -2.57973e+03 -2.58208e+05 6.69803e+02 -1.43699e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52530e+04 -8.84456e+04 5.21524e+05 2.95746e+02 -1.00963e+02 Constr. rmsd 2.99933e-06 DD step 15967999 vol min/aver 0.333 load imb.: force 14.1% pme mesh/force 1.128 Step Time 15968000 31936.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51104e+03 2.37106e+04 1.78824e+04 2.07101e+02 3.58109e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63482e+04 -1.81604e+03 -2.59972e+05 5.98743e+02 -1.44949e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47614e+04 -9.01875e+04 5.21688e+05 2.93114e+02 -1.59967e+02 Constr. rmsd 2.95442e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15968999 vol min/aver 0.342! load imb.: force 7.9% pme mesh/force 1.098 Step Time 15969000 31938.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46258e+03 2.43729e+04 1.78527e+04 2.34180e+02 3.43205e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59301e+04 -1.47838e+03 -2.59502e+05 6.07354e+02 -1.44088e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53057e+04 -8.87827e+04 5.21843e+05 2.96028e+02 -2.18276e+01 Constr. rmsd 3.10756e-06 DD step 15969999 vol min/aver 0.343 load imb.: force 13.9% pme mesh/force 1.081 Step Time 15970000 31940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44401e+03 2.45083e+04 1.79808e+04 1.76146e+02 3.49915e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62392e+04 -2.63699e+03 -2.58652e+05 6.01311e+02 -1.43840e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52454e+04 -8.85947e+04 5.21831e+05 2.95705e+02 -4.39542e+02 Constr. rmsd 2.97310e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15970999 vol min/aver 0.328! load imb.: force 9.6% pme mesh/force 1.108 Step Time 15971000 31942.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33041e+03 2.40809e+04 1.80108e+04 1.68784e+02 3.38964e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60436e+04 -2.00499e+03 -2.58868e+05 6.16237e+02 -1.44232e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51855e+04 -8.90467e+04 5.21785e+05 2.95384e+02 2.11365e+02 Constr. rmsd 2.91006e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15971999 vol min/aver 0.342! load imb.: force 11.0% pme mesh/force 1.098 Step Time 15972000 31944.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54923e+03 2.43265e+04 1.79929e+04 1.90837e+02 3.43379e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58483e+04 -2.04425e+03 -2.59096e+05 6.59434e+02 -1.44139e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50718e+04 -8.90672e+04 5.21851e+05 2.94776e+02 2.03761e+02 Constr. rmsd 2.95920e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15972999 vol min/aver 0.335! load imb.: force 10.2% pme mesh/force 1.087 Step Time 15973000 31946.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68645e+03 2.42292e+04 1.78301e+04 1.75672e+02 3.42254e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64137e+04 -2.68066e+03 -2.58593e+05 6.29132e+02 -1.43887e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54261e+04 -8.84608e+04 5.22114e+05 2.96672e+02 -3.26586e+02 Constr. rmsd 3.04871e-06 DD step 15973999 vol min/aver 0.345 load imb.: force 14.0% pme mesh/force 1.048 Step Time 15974000 31948.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52776e+03 2.45447e+04 1.77249e+04 1.93127e+02 3.41732e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60390e+04 -3.04348e+03 -2.58628e+05 5.70661e+02 -1.44654e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49786e+04 -8.96758e+04 5.22120e+05 2.94277e+02 -4.15057e+02 Constr. rmsd 2.87078e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15974999 vol min/aver 0.344! load imb.: force 10.0% pme mesh/force 1.100 Step Time 15975000 31950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41985e+03 2.44474e+04 1.78854e+04 1.84914e+02 3.42535e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58693e+04 -2.23317e+03 -2.59182e+05 6.27637e+02 -1.44555e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56257e+04 -8.89296e+04 5.22231e+05 2.97741e+02 1.91465e+02 Constr. rmsd 2.94339e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15975999 vol min/aver 0.341! load imb.: force 9.3% pme mesh/force 1.087 Step Time 15976000 31952.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52257e+03 2.46661e+04 1.79558e+04 1.87009e+02 3.48142e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59832e+04 -2.83797e+03 -2.57645e+05 5.78292e+02 -1.43109e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55970e+04 -8.75117e+04 5.22349e+05 2.97587e+02 2.21031e+02 Constr. rmsd 3.03762e-06 DD step 15976999 vol min/aver 0.340 load imb.: force 10.7% pme mesh/force 1.108 Step Time 15977000 31954.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71842e+03 2.43946e+04 1.79879e+04 1.73575e+02 3.35426e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59071e+04 -2.00788e+03 -2.59387e+05 5.99984e+02 -1.44259e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57378e+04 -8.85215e+04 5.22100e+05 2.98341e+02 -2.60352e+02 Constr. rmsd 2.92152e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15977999 vol min/aver 0.313! load imb.: force 12.0% pme mesh/force 1.115 Step Time 15978000 31956.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52951e+03 2.47101e+04 1.78102e+04 2.06884e+02 3.43631e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59878e+04 -2.49328e+03 -2.58238e+05 6.10927e+02 -1.43439e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54028e+04 -8.80366e+04 5.22109e+05 2.96548e+02 4.19018e+02 Constr. rmsd 3.03528e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15978999 vol min/aver 0.325! load imb.: force 10.7% pme mesh/force 1.133 Step Time 15979000 31958.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62209e+03 2.41135e+04 1.79197e+04 2.25692e+02 3.44898e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60589e+04 -2.63480e+03 -2.58730e+05 6.05672e+02 -1.44371e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54490e+04 -8.89215e+04 5.22216e+05 2.96795e+02 2.01262e+02 Constr. rmsd 3.02984e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15979999 vol min/aver 0.326! load imb.: force 8.3% pme mesh/force 1.152 Step Time 15980000 31960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48835e+03 2.45489e+04 1.79506e+04 1.76886e+02 3.52660e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59405e+04 -2.23019e+03 -2.58959e+05 6.19410e+02 -1.43938e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51130e+04 -8.88252e+04 5.22211e+05 2.94996e+02 2.57040e+02 Constr. rmsd 2.90209e-06 DD step 15980999 vol min/aver 0.339 load imb.: force 12.3% pme mesh/force 1.094 Step Time 15981000 31962.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50746e+03 2.49651e+04 1.77539e+04 1.57475e+02 3.40696e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59923e+04 -2.40697e+03 -2.59061e+05 6.02138e+02 -1.44082e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52785e+04 -8.88039e+04 5.22462e+05 2.95883e+02 4.58551e+02 Constr. rmsd 3.03581e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15981999 vol min/aver 0.348! load imb.: force 9.3% pme mesh/force 1.137 Step Time 15982000 31964.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55683e+03 2.42999e+04 1.77594e+04 1.97283e+02 3.44054e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61955e+04 -1.48689e+03 -2.60155e+05 6.18831e+02 -1.44573e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52128e+04 -8.93603e+04 5.22417e+05 2.95531e+02 4.26280e+02 Constr. rmsd 3.08457e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15982999 vol min/aver 0.339! load imb.: force 8.1% pme mesh/force 1.139 Step Time 15983000 31966.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57849e+03 2.44606e+04 1.78591e+04 1.82483e+02 3.37838e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58849e+04 -2.02564e+03 -2.59052e+05 5.60769e+02 -1.44173e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55092e+04 -8.86633e+04 5.22340e+05 2.97117e+02 -1.86193e+02 Constr. rmsd 2.97016e-06 DD step 15983999 vol min/aver 0.335 load imb.: force 10.4% pme mesh/force 1.119 Step Time 15984000 31968.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66291e+03 2.43539e+04 1.78471e+04 1.77284e+02 3.47114e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61028e+04 -1.66371e+03 -2.60260e+05 6.38843e+02 -1.44670e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48949e+04 -8.97747e+04 5.22404e+05 2.93829e+02 -2.04831e+02 Constr. rmsd 2.88349e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15984999 vol min/aver 0.339! load imb.: force 9.8% pme mesh/force 1.128 Step Time 15985000 31970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67179e+03 2.39742e+04 1.79311e+04 1.92187e+02 3.38823e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60715e+04 -2.61407e+03 -2.59029e+05 6.01596e+02 -1.44813e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54211e+04 -8.93915e+04 5.22401e+05 2.96646e+02 -5.58573e+02 Constr. rmsd 3.04932e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15985999 vol min/aver 0.348! load imb.: force 10.9% pme mesh/force 1.057 Step Time 15986000 31972.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60003e+03 2.45281e+04 1.80718e+04 2.10374e+02 3.51272e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59416e+04 -2.32141e+03 -2.59512e+05 6.28878e+02 -1.44340e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53201e+04 -8.90201e+04 5.22540e+05 2.96105e+02 5.03454e+01 Constr. rmsd 3.00277e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15986999 vol min/aver 0.318! load imb.: force 10.5% pme mesh/force 1.112 Step Time 15987000 31974.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39083e+03 2.42042e+04 1.79947e+04 1.50327e+02 3.43520e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60184e+04 -2.03667e+03 -2.59488e+05 5.92006e+02 -1.44739e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51253e+04 -8.96133e+04 5.22593e+05 2.95062e+02 -1.73797e+02 Constr. rmsd 2.95667e-06 DD step 15987999 vol min/aver 0.321 load imb.: force 9.0% pme mesh/force 1.115 Step Time 15988000 31976.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45754e+03 2.44301e+04 1.79700e+04 1.75448e+02 3.43819e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60784e+04 -1.97050e+03 -2.59794e+05 6.26521e+02 -1.44588e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57159e+04 -8.88723e+04 5.22800e+05 2.98223e+02 -1.96625e+01 Constr. rmsd 2.97285e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15988999 vol min/aver 0.322! load imb.: force 12.9% pme mesh/force 1.117 Step Time 15989000 31978.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37414e+03 2.44567e+04 1.79992e+04 2.09198e+02 3.44539e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58093e+04 -3.02517e+03 -2.58373e+05 6.06808e+02 -1.44498e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61845e+04 -8.83134e+04 5.22880e+05 3.00732e+02 -3.07931e+02 Constr. rmsd 2.99891e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15989999 vol min/aver 0.328! load imb.: force 9.8% pme mesh/force 1.084 Step Time 15990000 31980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52724e+03 2.39858e+04 1.79786e+04 1.77292e+02 3.49586e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58234e+04 -2.36786e+03 -2.59187e+05 6.39241e+02 -1.44927e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48046e+04 -9.01226e+04 5.22877e+05 2.93346e+02 8.04580e+01 Constr. rmsd 3.02194e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15990999 vol min/aver 0.342! load imb.: force 9.4% pme mesh/force 1.173 Step Time 15991000 31982.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69538e+03 2.46046e+04 1.80406e+04 1.79399e+02 3.33877e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56157e+04 -3.00555e+03 -2.57920e+05 6.25380e+02 -1.43826e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55335e+04 -8.82925e+04 5.22893e+05 2.97247e+02 -3.72262e+02 Constr. rmsd 3.04502e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15991999 vol min/aver 0.333! load imb.: force 12.1% pme mesh/force 1.092 Step Time 15992000 31984.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36822e+03 2.39739e+04 1.79437e+04 1.79437e+02 3.54967e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60024e+04 -2.73380e+03 -2.58646e+05 6.27016e+02 -1.44736e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48842e+04 -8.98517e+04 5.22828e+05 2.93772e+02 5.45949e+01 Constr. rmsd 3.04035e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15992999 vol min/aver 0.336! load imb.: force 8.5% pme mesh/force 1.099 Step Time 15993000 31986.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45749e+03 2.40534e+04 1.79737e+04 2.11785e+02 3.37603e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59403e+04 -2.63009e+03 -2.59076e+05 5.59942e+02 -1.45133e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49041e+04 -9.02289e+04 5.22819e+05 2.93878e+02 -2.72854e+02 Constr. rmsd 3.04518e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15993999 vol min/aver 0.316! load imb.: force 8.9% pme mesh/force 1.099 Step Time 15994000 31988.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54430e+03 2.43230e+04 1.77944e+04 1.82286e+02 3.39084e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58525e+04 -1.93534e+03 -2.59878e+05 5.98779e+02 -1.45127e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46658e+04 -9.04611e+04 5.22910e+05 2.92603e+02 -8.47554e+01 Constr. rmsd 2.89601e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15994999 vol min/aver 0.337! load imb.: force 10.8% pme mesh/force 1.093 Step Time 15995000 31990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51117e+03 2.40977e+04 1.79574e+04 1.96403e+02 3.57361e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59102e+04 -2.50593e+03 -2.59657e+05 5.99741e+02 -1.45317e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56737e+04 -8.96434e+04 5.22990e+05 2.97997e+02 1.11276e+02 Constr. rmsd 3.08728e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15995999 vol min/aver 0.341! load imb.: force 11.1% pme mesh/force 1.101 Step Time 15996000 31992.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62432e+03 2.42749e+04 1.79301e+04 1.99101e+02 3.36342e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58554e+04 -2.28205e+03 -2.59085e+05 5.70356e+02 -1.44550e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55356e+04 -8.90142e+04 5.22915e+05 2.97258e+02 3.09327e+02 Constr. rmsd 3.09345e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15996999 vol min/aver 0.341! load imb.: force 8.3% pme mesh/force 1.103 Step Time 15997000 31994.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41584e+03 2.42710e+04 1.81088e+04 2.03224e+02 3.45535e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60615e+04 -2.65847e+03 -2.59274e+05 6.07950e+02 -1.44809e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57924e+04 -8.90166e+04 5.22976e+05 2.98633e+02 4.51322e+01 Constr. rmsd 3.04134e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15997999 vol min/aver 0.348! load imb.: force 11.9% pme mesh/force 1.096 Step Time 15998000 31996.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58145e+03 2.45692e+04 1.78925e+04 1.98128e+02 3.49246e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57399e+04 -2.74614e+03 -2.57852e+05 6.34224e+02 -1.43491e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60378e+04 -8.74530e+04 5.22997e+05 2.99946e+02 1.36686e+02 Constr. rmsd 3.08794e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15998999 vol min/aver 0.341! load imb.: force 10.8% pme mesh/force 1.104 Step Time 15999000 31998.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43986e+03 2.40587e+04 1.80181e+04 1.86309e+02 3.45926e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57027e+04 -3.47685e+03 -2.57539e+05 5.93150e+02 -1.44558e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47481e+04 -8.98095e+04 5.22983e+05 2.93043e+02 -8.19428e+01 Constr. rmsd 3.15686e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 15999999 vol min/aver 0.354! load imb.: force 7.8% pme mesh/force 1.131 Step Time 16000000 32000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55332e+03 2.44111e+04 1.78945e+04 1.95204e+02 3.41491e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56863e+04 -2.89017e+03 -2.58699e+05 6.29220e+02 -1.44805e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56133e+04 -8.91916e+04 5.23039e+05 2.97674e+02 -1.17839e+02 Constr. rmsd 3.01576e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16000999 vol min/aver 0.336! load imb.: force 11.9% pme mesh/force 1.115 Step Time 16001000 32002.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52394e+03 2.42685e+04 1.80304e+04 1.99007e+02 3.62604e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58886e+04 -2.26352e+03 -2.59640e+05 6.56636e+02 -1.44711e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51699e+04 -8.95407e+04 5.23245e+05 2.95301e+02 2.79525e+02 Constr. rmsd 2.96723e-06 DD step 16001999 vol min/aver 0.313 load imb.: force 9.9% pme mesh/force 1.120 Step Time 16002000 32004.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48398e+03 2.46047e+04 1.81684e+04 1.90420e+02 3.54929e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58066e+04 -2.43882e+03 -2.58919e+05 6.05523e+02 -1.43949e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52880e+04 -8.86607e+04 5.23198e+05 2.95933e+02 4.05288e+02 Constr. rmsd 3.01645e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16002999 vol min/aver 0.308! load imb.: force 9.7% pme mesh/force 1.115 Step Time 16003000 32006.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47589e+03 2.41724e+04 1.78918e+04 1.90263e+02 3.48143e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58546e+04 -2.24639e+03 -2.59062e+05 5.93248e+02 -1.44649e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58119e+04 -8.88374e+04 5.23245e+05 2.98738e+02 2.79068e+02 Constr. rmsd 3.00435e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16003999 vol min/aver 0.305! load imb.: force 10.6% pme mesh/force 1.122 Step Time 16004000 32008.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55042e+03 2.41006e+04 1.80589e+04 1.54136e+02 3.55822e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58682e+04 -1.93793e+03 -2.59251e+05 6.40080e+02 -1.44259e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60639e+04 -8.81946e+04 5.23266e+05 3.00086e+02 2.76992e+02 Constr. rmsd 2.99568e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16004999 vol min/aver 0.320! load imb.: force 11.6% pme mesh/force 1.055 Step Time 16005000 32010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54997e+03 2.46530e+04 1.79571e+04 1.78768e+02 3.35283e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56911e+04 -2.05610e+03 -2.58958e+05 6.04080e+02 -1.44027e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63658e+04 -8.76612e+04 5.23220e+05 3.01702e+02 -2.68975e+02 Constr. rmsd 2.94614e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16005999 vol min/aver 0.304! load imb.: force 11.0% pme mesh/force 1.115 Step Time 16006000 32012.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50051e+03 2.44315e+04 1.79143e+04 1.92322e+02 3.41622e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59144e+04 -2.39023e+03 -2.59278e+05 5.84968e+02 -1.44714e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46712e+04 -9.00432e+04 5.23306e+05 2.92632e+02 -4.03473e+02 Constr. rmsd 2.85494e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16006999 vol min/aver 0.290! load imb.: force 12.1% pme mesh/force 1.057 Step Time 16007000 32014.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56720e+03 2.41450e+04 1.78115e+04 1.62189e+02 3.47185e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62440e+04 -2.75075e+03 -2.59277e+05 6.09555e+02 -1.45017e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54950e+04 -8.95220e+04 5.23537e+05 2.97041e+02 3.18196e+02 Constr. rmsd 3.15088e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16007999 vol min/aver 0.301! load imb.: force 14.5% pme mesh/force 1.090 Step Time 16008000 32016.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49881e+03 2.44423e+04 1.79367e+04 1.73158e+02 3.50865e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60972e+04 -2.48742e+03 -2.59718e+05 6.19021e+02 -1.44930e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55120e+04 -8.94176e+04 5.23624e+05 2.97132e+02 2.69437e+02 Constr. rmsd 3.01219e-06 DD step 16008999 vol min/aver 0.316 load imb.: force 10.2% pme mesh/force 1.113 Step Time 16009000 32018.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53802e+03 2.43465e+04 1.78562e+04 2.18684e+02 3.52630e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61327e+04 -2.35015e+03 -2.59281e+05 5.91354e+02 -1.44421e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56078e+04 -8.88132e+04 5.23614e+05 2.97645e+02 6.47423e+02 Constr. rmsd 2.98258e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16009999 vol min/aver 0.297! load imb.: force 12.5% pme mesh/force 1.108 Step Time 16010000 32020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48674e+03 2.42635e+04 1.78690e+04 1.73503e+02 3.52695e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60003e+04 -2.65447e+03 -2.59083e+05 6.30643e+02 -1.44787e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57086e+04 -8.90782e+04 5.23624e+05 2.98184e+02 1.69980e+00 Constr. rmsd 3.14587e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16010999 vol min/aver 0.312! load imb.: force 7.3% pme mesh/force 1.097 Step Time 16011000 32022.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24438e+03 2.39406e+04 1.80175e+04 1.63439e+02 3.58815e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61657e+04 -2.33381e+03 -2.59977e+05 5.97977e+02 -1.45593e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54107e+04 -9.01825e+04 5.23583e+05 2.96590e+02 6.21578e+02 Constr. rmsd 2.97825e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16011999 vol min/aver 0.315! load imb.: force 14.2% pme mesh/force 1.075 Step Time 16012000 32024.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59186e+03 2.42745e+04 1.78837e+04 1.61864e+02 3.45149e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60322e+04 -2.07261e+03 -2.60266e+05 5.49627e+02 -1.45394e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53697e+04 -9.00241e+04 5.23564e+05 2.96370e+02 -5.14278e+01 Constr. rmsd 2.96240e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16012999 vol min/aver 0.303! load imb.: force 11.9% pme mesh/force 1.127 Step Time 16013000 32026.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47867e+03 2.41813e+04 1.79791e+04 1.72708e+02 3.37557e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57368e+04 -2.30635e+03 -2.59347e+05 5.84052e+02 -1.45145e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41874e+04 -9.09580e+04 5.23500e+05 2.90042e+02 -9.37229e+01 Constr. rmsd 2.93458e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16013999 vol min/aver 0.296! load imb.: force 13.3% pme mesh/force 1.053 Step Time 16014000 32028.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58515e+03 2.40855e+04 1.80044e+04 1.75389e+02 3.34212e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56101e+04 -2.12390e+03 -2.59750e+05 5.75692e+02 -1.45495e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52119e+04 -9.02833e+04 5.23596e+05 2.95526e+02 -3.91953e+02 Constr. rmsd 2.91616e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16014999 vol min/aver 0.320! load imb.: force 9.0% pme mesh/force 1.105 Step Time 16015000 32030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44739e+03 2.44183e+04 1.78479e+04 1.80538e+02 3.38588e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58587e+04 -2.51376e+03 -2.59733e+05 5.97951e+02 -1.45510e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54247e+04 -9.00853e+04 5.23700e+05 2.96665e+02 -2.21867e+02 Constr. rmsd 2.91022e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16015999 vol min/aver 0.303! load imb.: force 10.1% pme mesh/force 1.122 Step Time 16016000 32032.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53010e+03 2.39689e+04 1.78294e+04 2.01486e+02 3.30974e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60341e+04 -2.62022e+03 -2.59657e+05 6.23029e+02 -1.45780e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52703e+04 -9.05098e+04 5.23582e+05 2.95838e+02 -6.83333e+02 Constr. rmsd 2.96760e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16016999 vol min/aver 0.301! load imb.: force 10.7% pme mesh/force 1.098 Step Time 16017000 32034.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54168e+03 2.41762e+04 1.78667e+04 1.85161e+02 3.45754e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63795e+04 -2.03812e+03 -2.59998e+05 5.91263e+02 -1.44838e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49118e+04 -8.99261e+04 5.23790e+05 2.93920e+02 2.51360e+02 Constr. rmsd 3.04096e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16017999 vol min/aver 0.308! load imb.: force 9.7% pme mesh/force 1.120 Step Time 16018000 32036.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45684e+03 2.46579e+04 1.77160e+04 1.90689e+02 3.47252e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62095e+04 -2.46658e+03 -2.59433e+05 5.88918e+02 -1.44607e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45691e+04 -9.00384e+04 5.23724e+05 2.92085e+02 -4.75192e+01 Constr. rmsd 2.85801e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16018999 vol min/aver 0.337! load imb.: force 12.9% pme mesh/force 1.097 Step Time 16019000 32038.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47076e+03 2.41993e+04 1.78921e+04 1.77404e+02 3.36802e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59685e+04 -1.86499e+03 -2.60092e+05 6.03808e+02 -1.45277e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53139e+04 -8.99631e+04 5.23787e+05 2.96072e+02 -1.63688e+02 Constr. rmsd 3.04373e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16019999 vol min/aver 0.329! load imb.: force 10.1% pme mesh/force 1.068 Step Time 16020000 32040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31180e+03 2.40498e+04 1.79726e+04 1.90962e+02 3.47469e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59603e+04 -2.31162e+03 -2.59375e+05 6.50775e+02 -1.45076e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42173e+04 -9.08582e+04 5.23931e+05 2.90202e+02 1.56499e+02 Constr. rmsd 2.95870e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16020999 vol min/aver 0.328! load imb.: force 12.6% pme mesh/force 1.084 Step Time 16021000 32042.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32644e+03 2.44064e+04 1.80304e+04 1.85846e+02 3.34501e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57184e+04 -2.48459e+03 -2.58843e+05 5.82975e+02 -1.44732e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54076e+04 -8.93244e+04 5.23748e+05 2.96573e+02 -2.43648e+02 Constr. rmsd 3.03910e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16021999 vol min/aver 0.318! load imb.: force 11.3% pme mesh/force 1.063 Step Time 16022000 32044.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53204e+03 2.42602e+04 1.79162e+04 1.95496e+02 3.42101e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58647e+04 -2.62277e+03 -2.58846e+05 6.39592e+02 -1.44639e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54112e+04 -8.92280e+04 5.23729e+05 2.96593e+02 -6.95590e+01 Constr. rmsd 3.05960e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16022999 vol min/aver 0.326! load imb.: force 9.9% pme mesh/force 1.076 Step Time 16023000 32046.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37934e+03 2.45267e+04 1.80495e+04 1.86155e+02 3.45107e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60415e+04 -2.90651e+03 -2.58740e+05 6.27242e+02 -1.44385e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56890e+04 -8.86957e+04 5.23861e+05 2.98079e+02 3.49859e+01 Constr. rmsd 2.99995e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16023999 vol min/aver 0.324! load imb.: force 12.9% pme mesh/force 1.071 Step Time 16024000 32048.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34751e+03 2.46916e+04 1.79352e+04 1.81817e+02 3.63445e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61411e+04 -2.06661e+03 -2.59105e+05 5.85529e+02 -1.43655e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57653e+04 -8.78893e+04 5.23989e+05 2.98488e+02 7.37384e+02 Constr. rmsd 2.99569e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16024999 vol min/aver 0.334! load imb.: force 9.3% pme mesh/force 1.129 Step Time 16025000 32050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59917e+03 2.43682e+04 1.78364e+04 2.03153e+02 3.43639e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59990e+04 -1.58968e+03 -2.59858e+05 6.40235e+02 -1.44365e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59204e+04 -8.84450e+04 5.24015e+05 2.99318e+02 5.88625e+02 Constr. rmsd 2.92286e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16025999 vol min/aver 0.333! load imb.: force 11.5% pme mesh/force 1.079 Step Time 16026000 32052.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.77433e+03 2.41605e+04 1.79603e+04 2.07269e+02 3.44850e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60273e+04 -2.28041e+03 -2.58468e+05 6.41239e+02 -1.43529e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57288e+04 -8.77999e+04 5.23788e+05 2.98293e+02 -1.47764e+02 Constr. rmsd 3.06485e-06 DD step 16026999 vol min/aver 0.301 load imb.: force 8.8% pme mesh/force 1.156 Step Time 16027000 32054.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32882e+03 2.43372e+04 1.80455e+04 1.72585e+02 3.28287e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56472e+04 -2.55321e+03 -2.58215e+05 6.20974e+02 -1.44333e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50196e+04 -8.93138e+04 5.23803e+05 2.94496e+02 -3.82817e+02 Constr. rmsd 3.07990e-06 DD step 16027999 vol min/aver 0.284 load imb.: force 9.2% pme mesh/force 1.113 Step Time 16028000 32056.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40280e+03 2.43043e+04 1.79744e+04 2.05133e+02 3.49829e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61028e+04 -1.68571e+03 -2.59644e+05 6.04075e+02 -1.44238e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57548e+04 -8.84829e+04 5.23909e+05 2.98431e+02 3.62167e+02 Constr. rmsd 3.13454e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16028999 vol min/aver 0.294! load imb.: force 11.5% pme mesh/force 1.095 Step Time 16029000 32058.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56929e+03 2.45656e+04 1.79240e+04 1.78327e+02 3.54833e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61279e+04 -2.39277e+03 -2.58365e+05 5.94195e+02 -1.43250e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55801e+04 -8.76698e+04 5.24109e+05 2.97497e+02 1.94105e+01 Constr. rmsd 2.98801e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16029999 vol min/aver 0.303! load imb.: force 10.4% pme mesh/force 1.103 Step Time 16030000 32060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39632e+03 2.43515e+04 1.80415e+04 1.52970e+02 3.44047e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61806e+04 -2.41008e+03 -2.58806e+05 5.87467e+02 -1.44065e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56397e+04 -8.84252e+04 5.24166e+05 2.97816e+02 2.43839e+02 Constr. rmsd 3.02620e-06 DD step 16030999 vol min/aver 0.319 load imb.: force 9.6% pme mesh/force 1.119 Step Time 16031000 32062.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70382e+03 2.42744e+04 1.77401e+04 1.67398e+02 3.39235e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60504e+04 -2.75573e+03 -2.58380e+05 5.94895e+02 -1.44212e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51862e+04 -8.90258e+04 5.24327e+05 2.95388e+02 -2.79911e+02 Constr. rmsd 2.95792e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16031999 vol min/aver 0.321! load imb.: force 9.8% pme mesh/force 1.138 Step Time 16032000 32064.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48388e+03 2.43526e+04 1.78868e+04 2.16799e+02 3.39431e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61753e+04 -2.87713e+03 -2.58577e+05 6.02198e+02 -1.44342e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56030e+04 -8.87392e+04 5.24331e+05 2.97619e+02 -4.64995e+02 Constr. rmsd 3.07628e-06 DD step 16032999 vol min/aver 0.302 load imb.: force 8.4% pme mesh/force 1.109 Step Time 16033000 32066.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48175e+03 2.44003e+04 1.80485e+04 1.82529e+02 3.45545e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61835e+04 -2.30234e+03 -2.60124e+05 6.34178e+02 -1.45040e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54331e+04 -8.96066e+04 5.24534e+05 2.96710e+02 4.25882e+02 Constr. rmsd 2.93231e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16033999 vol min/aver 0.310! load imb.: force 9.5% pme mesh/force 1.107 Step Time 16034000 32068.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50021e+03 2.40675e+04 1.78000e+04 1.94960e+02 3.46686e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63400e+04 -2.25259e+03 -2.59782e+05 6.06156e+02 -1.45059e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44945e+04 -9.05645e+04 5.24424e+05 2.91686e+02 5.39446e+01 Constr. rmsd 2.93855e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16034999 vol min/aver 0.316! load imb.: force 10.7% pme mesh/force 1.119 Step Time 16035000 32070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49329e+03 2.43229e+04 1.77514e+04 2.02337e+02 3.36638e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61025e+04 -1.95792e+03 -2.59521e+05 5.78407e+02 -1.44661e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52837e+04 -8.93776e+04 5.24452e+05 2.95910e+02 3.36202e+02 Constr. rmsd 2.99462e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16035999 vol min/aver 0.343! load imb.: force 14.9% pme mesh/force 1.078 Step Time 16036000 32072.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64412e+03 2.44379e+04 1.80079e+04 1.81311e+02 3.37330e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60260e+04 -2.38523e+03 -2.59504e+05 6.14049e+02 -1.44604e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52244e+04 -8.93800e+04 5.24476e+05 2.95593e+02 2.54100e+02 Constr. rmsd 3.11619e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16036999 vol min/aver 0.342! load imb.: force 16.0% pme mesh/force 1.048 Step Time 16037000 32074.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50146e+03 2.42015e+04 1.79542e+04 1.46165e+02 3.38638e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59783e+04 -2.48640e+03 -2.59542e+05 5.67921e+02 -1.45293e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48053e+04 -9.04876e+04 5.24590e+05 2.93349e+02 3.04836e+01 Constr. rmsd 3.07304e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16037999 vol min/aver 0.332! load imb.: force 9.2% pme mesh/force 1.072 Step Time 16038000 32076.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52601e+03 2.47319e+04 1.79421e+04 1.78601e+02 3.29995e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58068e+04 -2.24865e+03 -2.60544e+05 5.71443e+02 -1.45735e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47970e+04 -9.09384e+04 5.24491e+05 2.93305e+02 -5.95775e+02 Constr. rmsd 2.94231e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16038999 vol min/aver 0.337! load imb.: force 10.3% pme mesh/force 1.120 Step Time 16039000 32078.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40463e+03 2.45514e+04 1.78521e+04 1.94551e+02 3.37736e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59610e+04 -2.48875e+03 -2.59063e+05 6.09972e+02 -1.44601e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51221e+04 -8.94788e+04 5.24479e+05 2.95045e+02 -1.26891e+02 Constr. rmsd 3.10976e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16039999 vol min/aver 0.334! load imb.: force 7.7% pme mesh/force 1.108 Step Time 16040000 32080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53405e+03 2.39864e+04 1.78324e+04 1.92754e+02 3.45583e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60375e+04 -2.19690e+03 -2.59814e+05 6.53735e+02 -1.45318e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53314e+04 -8.99867e+04 5.24574e+05 2.96165e+02 1.40028e+02 Constr. rmsd 3.04160e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16040999 vol min/aver 0.345! load imb.: force 13.5% pme mesh/force 1.028 Step Time 16041000 32082.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65723e+03 2.46692e+04 1.78347e+04 2.09563e+02 3.40602e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62065e+04 -2.50655e+03 -2.59193e+05 5.96005e+02 -1.44120e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59575e+04 -8.81624e+04 5.24632e+05 2.99517e+02 -3.52776e+02 Constr. rmsd 3.07737e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16041999 vol min/aver 0.317! load imb.: force 10.1% pme mesh/force 1.055 Step Time 16042000 32084.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42284e+03 2.45677e+04 1.77317e+04 1.85984e+02 3.45259e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59728e+04 -2.27120e+03 -2.58670e+05 6.15829e+02 -1.43992e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50492e+04 -8.89425e+04 5.24557e+05 2.94655e+02 2.90944e+02 Constr. rmsd 2.87047e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16042999 vol min/aver 0.313! load imb.: force 10.0% pme mesh/force 1.105 Step Time 16043000 32086.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45753e+03 2.43377e+04 1.77731e+04 1.75184e+02 3.39172e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61459e+04 -2.01802e+03 -2.59435e+05 6.06107e+02 -1.44566e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47209e+04 -8.98451e+04 5.24584e+05 2.92898e+02 -5.93870e+01 Constr. rmsd 3.04293e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16043999 vol min/aver 0.318! load imb.: force 15.1% pme mesh/force 1.099 Step Time 16044000 32088.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54743e+03 2.48313e+04 1.78462e+04 1.84860e+02 3.46677e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62189e+04 -2.79310e+03 -2.58925e+05 6.32941e+02 -1.43990e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53529e+04 -8.86370e+04 5.24680e+05 2.96281e+02 1.72520e+02 Constr. rmsd 2.87648e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16044999 vol min/aver 0.311! load imb.: force 10.5% pme mesh/force 1.093 Step Time 16045000 32090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52565e+03 2.43893e+04 1.78479e+04 1.80636e+02 3.45405e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63008e+04 -1.74767e+03 -2.59705e+05 6.10417e+02 -1.44144e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42480e+04 -8.98956e+04 5.24540e+05 2.90366e+02 -1.31023e+02 Constr. rmsd 2.99424e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16045999 vol min/aver 0.313! load imb.: force 9.1% pme mesh/force 1.112 Step Time 16046000 32092.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39145e+03 2.42840e+04 1.78153e+04 2.34048e+02 3.36990e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61025e+04 -3.15297e+03 -2.58394e+05 5.86196e+02 -1.44763e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56351e+04 -8.91282e+04 5.24658e+05 2.97791e+02 -1.29428e+02 Constr. rmsd 2.98925e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16046999 vol min/aver 0.302! load imb.: force 8.4% pme mesh/force 1.131 Step Time 16047000 32094.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.75460e+03 2.45532e+04 1.79130e+04 1.80305e+02 3.41352e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60946e+04 -2.36922e+03 -2.58767e+05 6.24056e+02 -1.43603e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54444e+04 -8.81588e+04 5.24734e+05 2.96771e+02 -1.83747e+02 Constr. rmsd 3.06662e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16047999 vol min/aver 0.314! load imb.: force 7.7% pme mesh/force 1.095 Step Time 16048000 32096.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54888e+03 2.44132e+04 1.79445e+04 2.05803e+02 3.44368e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62374e+04 -1.96015e+03 -2.58961e+05 6.02169e+02 -1.43525e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61167e+04 -8.74086e+04 5.24734e+05 3.00369e+02 1.68968e+02 Constr. rmsd 3.03407e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16048999 vol min/aver 0.307! load imb.: force 10.7% pme mesh/force 1.092 Step Time 16049000 32098.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48050e+03 2.43406e+04 1.77745e+04 1.82260e+02 3.43026e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62874e+04 -1.86362e+03 -2.59552e+05 6.15682e+02 -1.44305e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54844e+04 -8.88204e+04 5.24812e+05 2.96984e+02 1.64836e+02 Constr. rmsd 2.96977e-06 DD step 16049999 vol min/aver 0.310 load imb.: force 11.7% pme mesh/force 1.086 Step Time 16050000 32100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66815e+03 2.46085e+04 1.77355e+04 2.13484e+02 3.40661e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62349e+04 -2.76774e+03 -2.58749e+05 6.13560e+02 -1.44036e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48704e+04 -8.91659e+04 5.24826e+05 2.93698e+02 -1.83955e+02 Constr. rmsd 2.87593e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16050999 vol min/aver 0.319! load imb.: force 11.0% pme mesh/force 1.129 Step Time 16051000 32102.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55082e+03 2.37679e+04 1.80579e+04 1.82837e+02 3.51529e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58954e+04 -2.58383e+03 -2.58858e+05 6.01916e+02 -1.44870e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53852e+04 -8.94844e+04 5.24894e+05 2.96454e+02 -2.08783e+01 Constr. rmsd 2.98434e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16051999 vol min/aver 0.308! load imb.: force 10.4% pme mesh/force 1.094 Step Time 16052000 32104.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45319e+03 2.39352e+04 1.78260e+04 1.90812e+02 3.49919e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61068e+04 -2.10535e+03 -2.59380e+05 6.07695e+02 -1.44867e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44487e+04 -9.04180e+04 5.24992e+05 2.91441e+02 -1.38606e+02 Constr. rmsd 3.01863e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16052999 vol min/aver 0.299! load imb.: force 9.5% pme mesh/force 1.107 Step Time 16053000 32106.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60158e+03 2.41486e+04 1.78832e+04 1.67459e+02 3.46443e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62203e+04 -2.10238e+03 -2.60127e+05 7.06009e+02 -1.45038e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59229e+04 -8.91152e+04 5.25030e+05 2.99331e+02 -2.33788e+02 Constr. rmsd 3.05999e-06 DD step 16053999 vol min/aver 0.315 load imb.: force 7.2% pme mesh/force 1.095 Step Time 16054000 32108.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45799e+03 2.39465e+04 1.79544e+04 1.69457e+02 3.34162e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57779e+04 -1.83538e+03 -2.59784e+05 5.96105e+02 -1.45375e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56907e+04 -8.96842e+04 5.25098e+05 2.98089e+02 1.67135e+02 Constr. rmsd 2.84018e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16054999 vol min/aver 0.318! load imb.: force 11.0% pme mesh/force 1.077 Step Time 16055000 32110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44865e+03 2.41799e+04 1.79302e+04 1.70250e+02 3.50941e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60455e+04 -1.57144e+03 -2.59529e+05 6.38832e+02 -1.44178e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50502e+04 -8.91275e+04 5.25088e+05 2.94660e+02 3.50973e+02 Constr. rmsd 3.04942e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16055999 vol min/aver 0.327! load imb.: force 9.8% pme mesh/force 1.076 Step Time 16056000 32112.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41031e+03 2.46259e+04 1.78895e+04 1.90785e+02 3.38967e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58078e+04 -2.07139e+03 -2.58413e+05 6.43997e+02 -1.43526e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53993e+04 -8.81271e+04 5.25151e+05 2.96529e+02 -3.08396e+02 Constr. rmsd 3.06028e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16056999 vol min/aver 0.332! load imb.: force 12.8% pme mesh/force 1.061 Step Time 16057000 32114.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49614e+03 2.40030e+04 1.77701e+04 1.68068e+02 3.49750e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59938e+04 -2.29210e+03 -2.59145e+05 6.43013e+02 -1.44865e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44703e+04 -9.03950e+04 5.25091e+05 2.91556e+02 2.59497e+02 Constr. rmsd 2.93045e-06 DD step 16057999 vol min/aver 0.315 load imb.: force 13.1% pme mesh/force 1.081 Step Time 16058000 32116.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36424e+03 2.41512e+04 1.78424e+04 1.87016e+02 3.41558e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59987e+04 -2.91153e+03 -2.57974e+05 6.44500e+02 -1.44282e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50248e+04 -8.92568e+04 5.25154e+05 2.94524e+02 -5.71786e+02 Constr. rmsd 3.03190e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16058999 vol min/aver 0.312! load imb.: force 10.9% pme mesh/force 1.081 Step Time 16059000 32118.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63836e+03 2.43928e+04 1.78721e+04 1.82133e+02 3.40536e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60473e+04 -2.46686e+03 -2.58438e+05 6.38657e+02 -1.43728e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54833e+04 -8.82451e+04 5.25255e+05 2.96979e+02 -1.42693e+01 Constr. rmsd 3.01759e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16059999 vol min/aver 0.315! load imb.: force 12.2% pme mesh/force 1.091 Step Time 16060000 32120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67408e+03 2.48554e+04 1.77828e+04 1.90481e+02 3.46271e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59052e+04 -2.31470e+03 -2.58179e+05 6.16255e+02 -1.43007e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64528e+04 -8.65538e+04 5.25256e+05 3.02168e+02 -9.31325e+02 Constr. rmsd 3.10021e-06 DD step 16060999 vol min/aver 0.311 load imb.: force 9.9% pme mesh/force 1.107 Step Time 16061000 32122.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57440e+03 2.45866e+04 1.77061e+04 2.13288e+02 3.41782e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61337e+04 -2.18441e+03 -2.59100e+05 6.36987e+02 -1.44015e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60223e+04 -8.79929e+04 5.25282e+05 2.99864e+02 1.24123e+01 Constr. rmsd 3.04396e-06 DD step 16061999 vol min/aver 0.314 load imb.: force 8.3% pme mesh/force 1.112 Step Time 16062000 32124.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49182e+03 2.41998e+04 1.78343e+04 2.20806e+02 3.51040e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60345e+04 -2.26645e+03 -2.59119e+05 6.27467e+02 -1.44467e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55464e+04 -8.89201e+04 5.25246e+05 2.97316e+02 2.03119e+02 Constr. rmsd 2.95198e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16062999 vol min/aver 0.309! load imb.: force 9.9% pme mesh/force 1.084 Step Time 16063000 32126.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51999e+03 2.45507e+04 1.80085e+04 2.05813e+02 3.44536e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58110e+04 -2.08754e+03 -2.58603e+05 6.14733e+02 -1.43535e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62879e+04 -8.72466e+04 5.25210e+05 3.01285e+02 3.49230e+01 Constr. rmsd 3.13974e-06 DD step 16063999 vol min/aver 0.307 load imb.: force 10.0% pme mesh/force 1.066 Step Time 16064000 32128.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57264e+03 2.39748e+04 1.79299e+04 2.04782e+02 3.42289e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59795e+04 -2.76850e+03 -2.58022e+05 6.28986e+02 -1.44077e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50326e+04 -8.90443e+04 5.25243e+05 2.94566e+02 -5.00807e+02 Constr. rmsd 2.94176e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16064999 vol min/aver 0.336! load imb.: force 8.9% pme mesh/force 1.072 Step Time 16065000 32130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60641e+03 2.41308e+04 1.78485e+04 1.83753e+02 3.42422e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59477e+04 -2.64117e+03 -2.58383e+05 5.88966e+02 -1.44294e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55636e+04 -8.87306e+04 5.25387e+05 2.97409e+02 -5.43917e+02 Constr. rmsd 3.09108e-06 DD step 16065999 vol min/aver 0.316 load imb.: force 12.7% pme mesh/force 1.069 Step Time 16066000 32132.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55697e+03 2.42554e+04 1.79342e+04 1.94197e+02 3.43985e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58963e+04 -2.38274e+03 -2.59239e+05 6.35943e+02 -1.44709e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52639e+04 -8.94454e+04 5.25519e+05 2.95804e+02 -5.68750e+01 Constr. rmsd 2.87964e-06 DD step 16066999 vol min/aver 0.329 load imb.: force 8.5% pme mesh/force 1.108 Step Time 16067000 32134.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57884e+03 2.43838e+04 1.77877e+04 1.43626e+02 3.43266e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60574e+04 -1.94442e+03 -2.59636e+05 5.91289e+02 -1.44605e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52467e+04 -8.93579e+04 5.25633e+05 2.95712e+02 1.41880e+02 Constr. rmsd 2.96487e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16067999 vol min/aver 0.308! load imb.: force 11.5% pme mesh/force 1.080 Step Time 16068000 32136.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50881e+03 2.46078e+04 1.78360e+04 1.40525e+02 3.56178e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61498e+04 -2.40620e+03 -2.59375e+05 6.01585e+02 -1.44374e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52213e+04 -8.91531e+04 5.25823e+05 2.95576e+02 3.23515e+02 Constr. rmsd 2.93250e-06 DD step 16068999 vol min/aver 0.325 load imb.: force 10.8% pme mesh/force 1.128 Step Time 16069000 32138.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47453e+03 2.43495e+04 1.77737e+04 1.97670e+02 3.39097e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59750e+04 -2.31110e+03 -2.59517e+05 5.93057e+02 -1.45073e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53151e+04 -8.97582e+04 5.25806e+05 2.96078e+02 9.07408e+01 Constr. rmsd 2.95870e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16069999 vol min/aver 0.323! load imb.: force 6.4% pme mesh/force 1.117 Step Time 16070000 32140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60465e+03 2.43231e+04 1.77402e+04 1.88701e+02 3.39731e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61677e+04 -2.24420e+03 -2.59275e+05 6.02518e+02 -1.44495e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47339e+04 -8.97612e+04 5.25750e+05 2.92967e+02 -2.00258e+02 Constr. rmsd 2.95194e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16070999 vol min/aver 0.306! load imb.: force 10.4% pme mesh/force 1.059 Step Time 16071000 32142.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55539e+03 2.43122e+04 1.78060e+04 1.61780e+02 3.40037e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62219e+04 -2.65435e+03 -2.59058e+05 6.12561e+02 -1.44642e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55325e+04 -8.91095e+04 5.25829e+05 2.97242e+02 -1.17421e+02 Constr. rmsd 2.98717e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16071999 vol min/aver 0.309! load imb.: force 9.2% pme mesh/force 1.099 Step Time 16072000 32144.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39521e+03 2.46099e+04 1.79149e+04 1.65204e+02 3.45289e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61709e+04 -2.33500e+03 -2.59379e+05 6.11875e+02 -1.44393e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52452e+04 -8.91480e+04 5.25850e+05 2.95704e+02 2.90784e+01 Constr. rmsd 2.95570e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16072999 vol min/aver 0.312! load imb.: force 9.2% pme mesh/force 1.117 Step Time 16073000 32146.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54004e+03 2.44803e+04 1.78454e+04 1.67691e+02 3.48163e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59895e+04 -2.57104e+03 -2.59047e+05 6.00289e+02 -1.44513e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58790e+04 -8.86342e+04 5.25844e+05 2.99097e+02 1.40892e+02 Constr. rmsd 3.02891e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16073999 vol min/aver 0.302! load imb.: force 9.2% pme mesh/force 1.119 Step Time 16074000 32148.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49854e+03 2.44036e+04 1.77676e+04 1.79412e+02 3.54607e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58915e+04 -2.03838e+03 -2.59082e+05 5.81643e+02 -1.44252e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58553e+04 -8.83968e+04 5.25834e+05 2.98970e+02 1.27856e+02 Constr. rmsd 2.96777e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16074999 vol min/aver 0.319! load imb.: force 8.6% pme mesh/force 1.076 Step Time 16075000 32150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63460e+03 2.44708e+04 1.78367e+04 2.22754e+02 3.39479e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60782e+04 -3.11490e+03 -2.58251e+05 5.97948e+02 -1.44131e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51971e+04 -8.89334e+04 5.25762e+05 2.95447e+02 -6.49857e+02 Constr. rmsd 3.02419e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16075999 vol min/aver 0.331! load imb.: force 7.7% pme mesh/force 1.096 Step Time 16076000 32152.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51915e+03 2.44853e+04 1.77434e+04 1.95203e+02 3.44389e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59467e+04 -2.37461e+03 -2.59187e+05 5.97869e+02 -1.44630e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53222e+04 -8.93082e+04 5.25728e+05 2.96116e+02 -2.54863e+01 Constr. rmsd 2.96163e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16076999 vol min/aver 0.321! load imb.: force 8.8% pme mesh/force 1.105 Step Time 16077000 32154.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42832e+03 2.38918e+04 1.78285e+04 1.70807e+02 3.31077e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58016e+04 -2.30197e+03 -2.58522e+05 6.36557e+02 -1.44755e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54828e+04 -8.92723e+04 5.25681e+05 2.96976e+02 -1.02845e+02 Constr. rmsd 3.06801e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16077999 vol min/aver 0.285! load imb.: force 9.9% pme mesh/force 1.103 Step Time 16078000 32156.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52511e+03 2.44146e+04 1.78105e+04 1.84758e+02 3.46026e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60703e+04 -2.24921e+03 -2.58565e+05 6.13833e+02 -1.43735e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58499e+04 -8.78848e+04 5.25755e+05 2.98941e+02 5.01401e+00 Constr. rmsd 3.06496e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16078999 vol min/aver 0.303! load imb.: force 11.4% pme mesh/force 1.067 Step Time 16079000 32158.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49483e+03 2.44137e+04 1.78720e+04 1.91604e+02 3.55338e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59564e+04 -2.31643e+03 -2.58041e+05 6.14930e+02 -1.43261e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62286e+04 -8.70323e+04 5.25904e+05 3.00968e+02 1.99184e+02 Constr. rmsd 3.20119e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16079999 vol min/aver 0.300! load imb.: force 11.5% pme mesh/force 1.107 Step Time 16080000 32160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46300e+03 2.40015e+04 1.78125e+04 2.09100e+02 3.35126e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58922e+04 -2.53674e+03 -2.58624e+05 6.37435e+02 -1.44794e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46951e+04 -9.00992e+04 5.26038e+05 2.92760e+02 -1.25003e+02 Constr. rmsd 3.01845e-06 DD step 16080999 vol min/aver 0.287 load imb.: force 9.8% pme mesh/force 1.110 Step Time 16081000 32162.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38215e+03 2.40418e+04 1.78449e+04 1.76983e+02 3.46015e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59586e+04 -1.99753e+03 -2.59435e+05 5.71610e+02 -1.44996e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53184e+04 -8.96780e+04 5.26127e+05 2.96096e+02 3.65990e+02 Constr. rmsd 3.05033e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16081999 vol min/aver 0.299! load imb.: force 8.0% pme mesh/force 1.095 Step Time 16082000 32164.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36633e+03 2.45574e+04 1.76732e+04 1.77466e+02 3.40458e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61420e+04 -1.96578e+03 -2.59778e+05 6.07233e+02 -1.44815e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49832e+04 -8.98318e+04 5.26123e+05 2.94302e+02 1.16553e+02 Constr. rmsd 3.01351e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16082999 vol min/aver 0.299! load imb.: force 13.6% pme mesh/force 1.093 Step Time 16083000 32166.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58393e+03 2.38973e+04 1.78453e+04 1.63675e+02 3.46024e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61478e+04 -2.33111e+03 -2.58901e+05 5.95267e+02 -1.44538e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62099e+04 -8.83282e+04 5.26174e+05 3.00868e+02 3.30279e+02 Constr. rmsd 3.08504e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16083999 vol min/aver 0.301! load imb.: force 13.8% pme mesh/force 1.106 Step Time 16084000 32168.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67761e+03 2.47579e+04 1.79494e+04 1.69912e+02 3.31680e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59226e+04 -2.72166e+03 -2.58080e+05 6.38888e+02 -1.43368e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59659e+04 -8.74023e+04 5.26182e+05 2.99561e+02 -6.41983e+02 Constr. rmsd 2.99350e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16084999 vol min/aver 0.318! load imb.: force 14.0% pme mesh/force 1.086 Step Time 16085000 32170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42306e+03 2.46830e+04 1.79940e+04 1.91416e+02 3.40071e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58164e+04 -2.37683e+03 -2.58313e+05 6.13694e+02 -1.43567e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54670e+04 -8.81002e+04 5.26160e+05 2.96891e+02 -6.78157e-01 Constr. rmsd 3.06482e-06 DD step 16085999 vol min/aver 0.300 load imb.: force 9.5% pme mesh/force 1.068 Step Time 16086000 32172.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42560e+03 2.45172e+04 1.79680e+04 2.42238e+02 3.36681e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59281e+04 -3.19238e+03 -2.57507e+05 5.88280e+02 -1.43663e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58460e+04 -8.78174e+04 5.26005e+05 2.98920e+02 -7.71763e+01 Constr. rmsd 2.93066e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16086999 vol min/aver 0.292! load imb.: force 12.3% pme mesh/force 1.058 Step Time 16087000 32174.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35222e+03 2.43982e+04 1.77842e+04 1.65916e+02 3.32540e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60900e+04 -2.67068e+03 -2.59006e+05 5.86637e+02 -1.44975e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46106e+04 -9.03641e+04 5.26256e+05 2.92307e+02 -2.80518e+01 Constr. rmsd 2.99733e-06 DD step 16087999 vol min/aver 0.284 load imb.: force 10.9% pme mesh/force 1.106 Step Time 16088000 32176.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53617e+03 2.44544e+04 1.77659e+04 1.86402e+02 3.35298e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62266e+04 -2.52383e+03 -2.59043e+05 5.84052e+02 -1.44460e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44130e+04 -9.00470e+04 5.26377e+05 2.91249e+02 8.15672e+01 Constr. rmsd 2.93250e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16088999 vol min/aver 0.307! load imb.: force 11.0% pme mesh/force 1.055 Step Time 16089000 32178.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49164e+03 2.45668e+04 1.79197e+04 1.80527e+02 3.35664e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60053e+04 -2.33027e+03 -2.59321e+05 5.77456e+02 -1.44554e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50968e+04 -8.94568e+04 5.26455e+05 2.94910e+02 -1.78748e+02 Constr. rmsd 3.09856e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16089999 vol min/aver 0.333! load imb.: force 9.2% pme mesh/force 1.086 Step Time 16090000 32180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56210e+03 2.45518e+04 1.79779e+04 1.98577e+02 3.46578e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61035e+04 -3.01948e+03 -2.58080e+05 6.53300e+02 -1.43586e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59570e+04 -8.76292e+04 5.26365e+05 2.99514e+02 -2.71781e+02 Constr. rmsd 3.08552e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16090999 vol min/aver 0.341! load imb.: force 9.2% pme mesh/force 1.069 Step Time 16091000 32182.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65578e+03 2.44727e+04 1.80349e+04 1.88332e+02 3.44933e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60484e+04 -2.55146e+03 -2.58722e+05 5.99125e+02 -1.43825e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56290e+04 -8.81959e+04 5.26329e+05 2.97758e+02 9.37987e+01 Constr. rmsd 2.98570e-06 DD step 16091999 vol min/aver 0.330 load imb.: force 9.8% pme mesh/force 1.154 Step Time 16092000 32184.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51380e+03 2.39172e+04 1.79395e+04 1.80330e+02 3.35454e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60288e+04 -2.59158e+03 -2.58614e+05 6.04907e+02 -1.44667e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54127e+04 -8.92540e+04 5.26322e+05 2.96600e+02 -6.46796e+02 Constr. rmsd 2.95592e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16092999 vol min/aver 0.312! load imb.: force 9.8% pme mesh/force 1.081 Step Time 16093000 32186.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58323e+03 2.44730e+04 1.78261e+04 1.41434e+02 3.43930e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63943e+04 -2.17621e+03 -2.59288e+05 5.84134e+02 -1.44023e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55389e+04 -8.84839e+04 5.26369e+05 2.97276e+02 -1.33407e+02 Constr. rmsd 3.05925e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16093999 vol min/aver 0.299! load imb.: force 12.6% pme mesh/force 1.070 Step Time 16094000 32188.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35490e+03 2.42869e+04 1.77621e+04 2.04301e+02 3.39818e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61310e+04 -1.96120e+03 -2.59785e+05 6.06403e+02 -1.45002e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49924e+04 -9.00097e+04 5.26492e+05 2.94351e+02 4.71498e+01 Constr. rmsd 3.00500e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16094999 vol min/aver 0.292! load imb.: force 9.1% pme mesh/force 1.090 Step Time 16095000 32190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57188e+03 2.47256e+04 1.76983e+04 1.78839e+02 3.40504e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58794e+04 -2.56411e+03 -2.58621e+05 6.52400e+02 -1.44073e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47704e+04 -8.93030e+04 5.26565e+05 2.93162e+02 2.34790e+02 Constr. rmsd 3.01378e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16095999 vol min/aver 0.300! load imb.: force 8.9% pme mesh/force 1.069 Step Time 16096000 32192.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54672e+03 2.44031e+04 1.78439e+04 2.23817e+02 3.55763e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62490e+04 -3.58643e+03 -2.57752e+05 6.10803e+02 -1.43903e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56289e+04 -8.82744e+04 5.26574e+05 2.97758e+02 -2.65594e+02 Constr. rmsd 2.95148e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16096999 vol min/aver 0.304! load imb.: force 8.5% pme mesh/force 1.090 Step Time 16097000 32194.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56548e+03 2.41529e+04 1.76709e+04 1.67627e+02 3.39923e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62331e+04 -2.35318e+03 -2.58581e+05 6.17175e+02 -1.44127e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46531e+04 -8.94743e+04 5.26694e+05 2.92535e+02 -1.21324e+02 Constr. rmsd 2.99248e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16097999 vol min/aver 0.310! load imb.: force 13.7% pme mesh/force 1.084 Step Time 16098000 32196.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49538e+03 2.40076e+04 1.79217e+04 1.67452e+02 3.58633e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64079e+04 -3.09840e+03 -2.58074e+05 6.17986e+02 -1.43968e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45429e+04 -8.94251e+04 5.26606e+05 2.91945e+02 -1.22602e+02 Constr. rmsd 3.02920e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16098999 vol min/aver 0.322! load imb.: force 10.5% pme mesh/force 1.046 Step Time 16099000 32198.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51883e+03 2.45451e+04 1.80959e+04 1.84897e+02 3.40488e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59246e+04 -2.50231e+03 -2.58709e+05 6.16181e+02 -1.43921e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52294e+04 -8.86914e+04 5.26697e+05 2.95620e+02 -1.83191e+02 Constr. rmsd 2.93426e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16099999 vol min/aver 0.321! load imb.: force 9.9% pme mesh/force 1.058 Step Time 16100000 32200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53673e+03 2.43569e+04 1.79086e+04 1.50952e+02 3.34218e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59868e+04 -2.56713e+03 -2.59089e+05 6.14323e+02 -1.44760e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50503e+04 -8.97098e+04 5.26712e+05 2.94661e+02 -3.95199e+02 Constr. rmsd 3.01353e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16100999 vol min/aver 0.308! load imb.: force 11.2% pme mesh/force 1.066 Step Time 16101000 32202.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66260e+03 2.43337e+04 1.77570e+04 1.93020e+02 3.40402e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59640e+04 -2.17360e+03 -2.58835e+05 6.54916e+02 -1.44039e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55357e+04 -8.85033e+04 5.26610e+05 2.97259e+02 -1.71154e+02 Constr. rmsd 2.95097e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16101999 vol min/aver 0.326! load imb.: force 9.3% pme mesh/force 1.122 Step Time 16102000 32204.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52020e+03 2.45703e+04 1.79899e+04 1.96148e+02 3.41030e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59362e+04 -2.65408e+03 -2.58589e+05 5.97058e+02 -1.44023e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56983e+04 -8.83247e+04 5.26779e+05 2.98129e+02 -3.76423e+02 Constr. rmsd 2.99401e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16102999 vol min/aver 0.306! load imb.: force 13.8% pme mesh/force 1.086 Step Time 16103000 32206.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38973e+03 2.43273e+04 1.79500e+04 1.90168e+02 3.41997e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56823e+04 -2.64752e+03 -2.58243e+05 6.01679e+02 -1.44329e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58856e+04 -8.84433e+04 5.26949e+05 2.99132e+02 2.96694e+02 Constr. rmsd 3.26465e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16103999 vol min/aver 0.333! load imb.: force 10.7% pme mesh/force 1.080 Step Time 16104000 32208.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68122e+03 2.45004e+04 1.79705e+04 1.79224e+02 3.36710e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58866e+04 -2.48249e+03 -2.57937e+05 6.62517e+02 -1.43172e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60540e+04 -8.71180e+04 5.26969e+05 3.00033e+02 -1.19731e+02 Constr. rmsd 2.97698e-06 DD step 16104999 vol min/aver 0.309 load imb.: force 11.6% pme mesh/force 1.092 Step Time 16105000 32210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49426e+03 2.42423e+04 1.79010e+04 2.26416e+02 3.43903e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59778e+04 -2.52771e+03 -2.58502e+05 5.80476e+02 -1.44168e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58309e+04 -8.83374e+04 5.26904e+05 2.98839e+02 4.76820e+02 Constr. rmsd 3.06938e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16105999 vol min/aver 0.306! load imb.: force 9.4% pme mesh/force 1.117 Step Time 16106000 32212.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36969e+03 2.48223e+04 1.79250e+04 2.39130e+02 3.37264e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59691e+04 -2.15453e+03 -2.58516e+05 6.14034e+02 -1.43359e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57204e+04 -8.76386e+04 5.26757e+05 2.98248e+02 -5.10319e+02 Constr. rmsd 2.97413e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16106999 vol min/aver 0.302! load imb.: force 12.5% pme mesh/force 1.057 Step Time 16107000 32214.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44013e+03 2.40026e+04 1.78191e+04 1.62508e+02 3.43251e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61683e+04 -2.29431e+03 -2.58600e+05 6.23185e+02 -1.44246e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52404e+04 -8.90059e+04 5.26652e+05 2.95678e+02 -3.29542e+01 Constr. rmsd 3.00969e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16107999 vol min/aver 0.301! load imb.: force 11.6% pme mesh/force 1.113 Step Time 16108000 32216.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64043e+03 2.46809e+04 1.78955e+04 1.66960e+02 3.32105e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59792e+04 -2.34276e+03 -2.58787e+05 6.28547e+02 -1.43817e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49548e+04 -8.88622e+04 5.26790e+05 2.94150e+02 -4.95554e+02 Constr. rmsd 2.87632e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16108999 vol min/aver 0.266! load imb.: force 13.8% pme mesh/force 1.108 Step Time 16109000 32218.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60274e+03 2.39961e+04 1.79651e+04 1.73882e+02 3.49037e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59843e+04 -2.53789e+03 -2.58443e+05 5.85472e+02 -1.44183e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47238e+04 -8.94588e+04 5.26832e+05 2.92913e+02 -4.07610e+02 Constr. rmsd 2.96064e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16109999 vol min/aver 0.245! load imb.: force 12.0% pme mesh/force 1.086 Step Time 16110000 32220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58650e+03 2.47414e+04 1.77963e+04 1.70162e+02 3.37889e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57859e+04 -2.37325e+03 -2.58431e+05 6.16312e+02 -1.43729e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51489e+04 -8.85799e+04 5.27007e+05 2.95189e+02 -5.43193e+02 Constr. rmsd 3.00005e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16110999 vol min/aver 0.250! load imb.: force 11.4% pme mesh/force 1.044 Step Time 16111000 32222.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52616e+03 2.45435e+04 1.78437e+04 1.97132e+02 3.47668e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59889e+04 -2.27195e+03 -2.58607e+05 6.19655e+02 -1.43683e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50705e+04 -8.86126e+04 5.27115e+05 2.94769e+02 2.34682e+02 Constr. rmsd 2.80845e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16111999 vol min/aver 0.272! load imb.: force 10.6% pme mesh/force 1.119 Step Time 16112000 32224.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49563e+03 2.38964e+04 1.80928e+04 1.57798e+02 3.39230e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59282e+04 -1.84958e+03 -2.60193e+05 5.79899e+02 -1.45500e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55475e+04 -8.99521e+04 5.27068e+05 2.97322e+02 -1.58830e+02 Constr. rmsd 3.01161e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16112999 vol min/aver 0.264! load imb.: force 11.4% pme mesh/force 1.136 Step Time 16113000 32226.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33694e+03 2.41321e+04 1.80688e+04 1.61567e+02 3.40886e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61705e+04 -2.45070e+03 -2.59165e+05 6.14286e+02 -1.44723e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50065e+04 -8.97163e+04 5.27166e+05 2.94427e+02 -2.08389e+01 Constr. rmsd 2.95315e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16113999 vol min/aver 0.266! load imb.: force 13.3% pme mesh/force 1.084 Step Time 16114000 32228.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59111e+03 2.40928e+04 1.80580e+04 2.19773e+02 3.33007e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60257e+04 -2.58254e+03 -2.59015e+05 6.20271e+02 -1.44660e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52127e+04 -8.94476e+04 5.27195e+05 2.95530e+02 -3.58937e+02 Constr. rmsd 2.92291e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16114999 vol min/aver 0.267! load imb.: force 10.5% pme mesh/force 1.075 Step Time 16115000 32230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44456e+03 2.44223e+04 1.77625e+04 1.67167e+02 3.36522e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58429e+04 -3.12805e+03 -2.57891e+05 6.18686e+02 -1.44395e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52694e+04 -8.91260e+04 5.27327e+05 2.95834e+02 -6.41551e+02 Constr. rmsd 2.96518e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16115999 vol min/aver 0.288! load imb.: force 13.2% pme mesh/force 1.097 Step Time 16116000 32232.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42864e+03 2.40494e+04 1.79209e+04 1.81922e+02 3.46356e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59957e+04 -2.72829e+03 -2.58619e+05 6.39951e+02 -1.44668e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48569e+04 -8.98108e+04 5.27444e+05 2.93625e+02 -4.65293e+01 Constr. rmsd 3.02651e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16116999 vol min/aver 0.279! load imb.: force 10.0% pme mesh/force 1.058 Step Time 16117000 32234.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62759e+03 2.40963e+04 1.78919e+04 1.56081e+02 3.39422e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60896e+04 -1.78143e+03 -2.59877e+05 6.31126e+02 -1.44772e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52904e+04 -8.94817e+04 5.27457e+05 2.95946e+02 2.90612e+01 Constr. rmsd 3.08571e-06 DD step 16117999 vol min/aver 0.272 load imb.: force 14.3% pme mesh/force 1.079 Step Time 16118000 32236.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65103e+03 2.43670e+04 1.77866e+04 1.78591e+02 3.34766e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58440e+04 -2.78783e+03 -2.58338e+05 5.96493e+02 -1.44354e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46681e+04 -8.96863e+04 5.27569e+05 2.92615e+02 -1.01387e+02 Constr. rmsd 2.97605e-06 DD step 16118999 vol min/aver 0.288 load imb.: force 17.0% pme mesh/force 1.116 Step Time 16119000 32238.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48949e+03 2.40971e+04 1.78968e+04 1.88473e+02 3.32837e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58738e+04 -2.43446e+03 -2.59373e+05 5.92921e+02 -1.45341e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57014e+04 -8.96393e+04 5.27374e+05 2.98146e+02 -1.32552e+02 Constr. rmsd 3.03084e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16119999 vol min/aver 0.281! load imb.: force 10.2% pme mesh/force 1.074 Step Time 16120000 32240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38081e+03 2.41376e+04 1.78163e+04 1.70186e+02 3.49848e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59205e+04 -2.35401e+03 -2.58900e+05 6.45139e+02 -1.44685e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50593e+04 -8.96253e+04 5.27334e+05 2.94709e+02 1.55075e+02 Constr. rmsd 3.05769e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16120999 vol min/aver 0.279! load imb.: force 16.2% pme mesh/force 1.079 Step Time 16121000 32242.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50756e+03 2.42986e+04 1.77820e+04 1.75330e+02 3.33904e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60225e+04 -2.29771e+03 -2.59220e+05 6.12821e+02 -1.44780e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47228e+04 -9.00569e+04 5.27556e+05 2.92908e+02 5.22098e+00 Constr. rmsd 2.86397e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16121999 vol min/aver 0.284! load imb.: force 11.2% pme mesh/force 1.056 Step Time 16122000 32244.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54879e+03 2.40144e+04 1.80172e+04 2.04196e+02 3.31669e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57280e+04 -2.86713e+03 -2.58167e+05 6.28453e+02 -1.44577e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48437e+04 -8.97330e+04 5.27560e+05 2.93555e+02 -4.57441e+02 Constr. rmsd 2.99807e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16122999 vol min/aver 0.293! load imb.: force 14.5% pme mesh/force 1.038 Step Time 16123000 32246.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39887e+03 2.45211e+04 1.79557e+04 1.80100e+02 3.40584e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61780e+04 -2.31157e+03 -2.59040e+05 5.99803e+02 -1.44112e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52041e+04 -8.89079e+04 5.27789e+05 2.95484e+02 3.99666e+02 Constr. rmsd 3.10968e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16123999 vol min/aver 0.288! load imb.: force 9.6% pme mesh/force 1.053 Step Time 16124000 32248.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59994e+03 2.50394e+04 1.79872e+04 1.76566e+02 3.46541e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57512e+04 -2.29274e+03 -2.58431e+05 6.63768e+02 -1.43041e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57761e+04 -8.72644e+04 5.27784e+05 2.98546e+02 4.49467e+02 Constr. rmsd 3.02278e-06 DD step 16124999 vol min/aver 0.287 load imb.: force 10.0% pme mesh/force 1.064 Step Time 16125000 32250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55852e+03 2.43172e+04 1.80066e+04 1.66675e+02 3.49524e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58423e+04 -2.65838e+03 -2.58387e+05 6.45391e+02 -1.44013e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58608e+04 -8.81523e+04 5.27892e+05 2.98999e+02 1.16070e+02 Constr. rmsd 2.92366e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16125999 vol min/aver 0.274! load imb.: force 11.2% pme mesh/force 1.095 Step Time 16126000 32252.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39442e+03 2.42333e+04 1.81710e+04 1.90792e+02 3.45583e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60683e+04 -2.40643e+03 -2.58514e+05 5.95565e+02 -1.43811e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48988e+04 -8.89121e+04 5.27965e+05 2.93850e+02 4.98451e+01 Constr. rmsd 2.77331e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16126999 vol min/aver 0.266! load imb.: force 14.2% pme mesh/force 1.052 Step Time 16127000 32254.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35712e+03 2.41553e+04 1.79508e+04 1.96821e+02 3.45889e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59211e+04 -2.61817e+03 -2.58346e+05 6.18490e+02 -1.44306e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56822e+04 -8.86238e+04 5.27829e+05 2.98043e+02 1.83653e+02 Constr. rmsd 3.05027e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16127999 vol min/aver 0.271! load imb.: force 10.1% pme mesh/force 1.099 Step Time 16128000 32256.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56129e+03 2.44594e+04 1.79490e+04 1.64893e+02 3.45391e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58221e+04 -2.21803e+03 -2.58998e+05 6.30143e+02 -1.44175e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49379e+04 -8.92369e+04 5.27892e+05 2.94059e+02 -1.00466e+02 Constr. rmsd 2.96589e-06 DD step 16128999 vol min/aver 0.280 load imb.: force 11.1% pme mesh/force 1.068 Step Time 16129000 32258.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47993e+03 2.45315e+04 1.80326e+04 1.63556e+02 3.56950e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56004e+04 -2.87547e+03 -2.58245e+05 6.00489e+02 -1.44143e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47020e+04 -8.94408e+04 5.27792e+05 2.92796e+02 -1.56001e+02 Constr. rmsd 2.95169e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16129999 vol min/aver 0.269! load imb.: force 14.2% pme mesh/force 1.081 Step Time 16130000 32260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56202e+03 2.39909e+04 1.81095e+04 1.97893e+02 3.49335e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57104e+04 -2.20197e+03 -2.58735e+05 6.01103e+02 -1.44272e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49755e+04 -8.92968e+04 5.27851e+05 2.94260e+02 -2.31655e+02 Constr. rmsd 2.93885e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16130999 vol min/aver 0.287! load imb.: force 12.1% pme mesh/force 1.059 Step Time 16131000 32262.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47730e+03 2.46076e+04 1.80058e+04 1.90420e+02 3.53280e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58957e+04 -2.62402e+03 -2.58439e+05 6.22618e+02 -1.43730e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56026e+04 -8.81277e+04 5.28005e+05 2.97617e+02 1.24773e+02 Constr. rmsd 3.07273e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16131999 vol min/aver 0.282! load imb.: force 12.3% pme mesh/force 1.076 Step Time 16132000 32264.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32549e+03 2.43995e+04 1.79790e+04 1.94164e+02 3.45450e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58719e+04 -2.61584e+03 -2.58058e+05 6.80345e+02 -1.43769e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51343e+04 -8.86346e+04 5.27985e+05 2.95110e+02 3.94729e+02 Constr. rmsd 2.94852e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16132999 vol min/aver 0.279! load imb.: force 9.5% pme mesh/force 1.104 Step Time 16133000 32266.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59931e+03 2.45493e+04 1.81402e+04 2.09923e+02 3.41723e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57899e+04 -2.43906e+03 -2.58780e+05 6.21877e+02 -1.43892e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56312e+04 -8.82604e+04 5.28141e+05 2.97770e+02 -1.45122e+02 Constr. rmsd 2.98297e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16133999 vol min/aver 0.273! load imb.: force 8.3% pme mesh/force 1.079 Step Time 16134000 32268.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38151e+03 2.41566e+04 1.80450e+04 2.19542e+02 3.35394e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59199e+04 -2.74677e+03 -2.58377e+05 6.28873e+02 -1.44418e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52661e+04 -8.91519e+04 5.28140e+05 2.95816e+02 -3.26204e+02 Constr. rmsd 2.99580e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16134999 vol min/aver 0.273! load imb.: force 10.7% pme mesh/force 1.077 Step Time 16135000 32270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26303e+03 2.43808e+04 1.78378e+04 1.70543e+02 3.53745e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60276e+04 -2.11956e+03 -2.58879e+05 6.45823e+02 -1.44136e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56271e+04 -8.85086e+04 5.28145e+05 2.97748e+02 4.35137e+02 Constr. rmsd 2.99668e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16135999 vol min/aver 0.286! load imb.: force 8.1% pme mesh/force 1.059 Step Time 16136000 32272.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56925e+03 2.43300e+04 1.79413e+04 1.96016e+02 3.35109e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60637e+04 -2.58363e+03 -2.58364e+05 6.38450e+02 -1.43858e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56861e+04 -8.81718e+04 5.28178e+05 2.98064e+02 -7.77747e+02 Constr. rmsd 2.96039e-06 DD step 16136999 vol min/aver 0.305 load imb.: force 8.6% pme mesh/force 1.138 Step Time 16137000 32274.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55081e+03 2.41437e+04 1.80834e+04 1.82340e+02 3.33251e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60386e+04 -2.03326e+03 -2.59248e+05 6.34294e+02 -1.44316e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52720e+04 -8.90438e+04 5.28172e+05 2.95847e+02 -2.31091e+02 Constr. rmsd 2.95906e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16137999 vol min/aver 0.305! load imb.: force 9.3% pme mesh/force 1.088 Step Time 16138000 32276.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51720e+03 2.41045e+04 1.80070e+04 1.80926e+02 3.36261e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61257e+04 -2.29423e+03 -2.59025e+05 6.32731e+02 -1.44388e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54527e+04 -8.89357e+04 5.28267e+05 2.96815e+02 -1.39531e+02 Constr. rmsd 2.88285e-06 DD step 16138999 vol min/aver 0.284 load imb.: force 11.4% pme mesh/force 1.085 Step Time 16139000 32278.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61194e+03 2.42511e+04 1.79209e+04 1.99923e+02 3.48419e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60135e+04 -2.46988e+03 -2.58474e+05 6.27169e+02 -1.43835e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52982e+04 -8.85367e+04 5.28226e+05 2.95988e+02 -4.11530e+02 Constr. rmsd 3.06365e-06 DD step 16139999 vol min/aver 0.290 load imb.: force 10.1% pme mesh/force 1.098 Step Time 16140000 32280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36343e+03 2.44247e+04 1.79756e+04 2.09779e+02 3.33231e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63549e+04 -2.26461e+03 -2.59362e+05 6.15670e+02 -1.44350e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57967e+04 -8.85536e+04 5.28311e+05 2.98656e+02 -3.43981e+02 Constr. rmsd 3.09363e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16140999 vol min/aver 0.279! load imb.: force 11.1% pme mesh/force 1.093 Step Time 16141000 32282.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51679e+03 2.45687e+04 1.77396e+04 1.80370e+02 3.34123e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60692e+04 -2.14178e+03 -2.58441e+05 6.05053e+02 -1.43562e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62556e+04 -8.73064e+04 5.28270e+05 3.01113e+02 4.14408e+02 Constr. rmsd 3.03186e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16141999 vol min/aver 0.271! load imb.: force 13.7% pme mesh/force 1.098 Step Time 16142000 32284.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59010e+03 2.43007e+04 1.80658e+04 2.00320e+02 3.47823e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63075e+04 -1.79724e+03 -2.59770e+05 6.21594e+02 -1.44003e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55139e+04 -8.84889e+04 5.28205e+05 2.97142e+02 -1.81003e+02 Constr. rmsd 3.13741e-06 DD step 16142999 vol min/aver 0.284 load imb.: force 9.2% pme mesh/force 1.128 Step Time 16143000 32286.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.80318e+03 2.40809e+04 1.80135e+04 1.80607e+02 3.36015e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63931e+04 -2.05850e+03 -2.58713e+05 6.25107e+02 -1.43315e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55559e+04 -8.77589e+04 5.28262e+05 2.97367e+02 -3.76712e+02 Constr. rmsd 2.98420e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16143999 vol min/aver 0.281! load imb.: force 9.6% pme mesh/force 1.114 Step Time 16144000 32288.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43052e+03 2.46241e+04 1.78641e+04 2.14805e+02 3.47554e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61084e+04 -1.88159e+03 -2.60114e+05 6.06924e+02 -1.44671e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60882e+04 -8.85833e+04 5.28363e+05 3.00216e+02 1.65203e+02 Constr. rmsd 3.01207e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16144999 vol min/aver 0.319! load imb.: force 8.6% pme mesh/force 1.144 Step Time 16145000 32290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41399e+03 2.46146e+04 1.79949e+04 1.71407e+02 3.41060e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63261e+04 -2.43603e+03 -2.59101e+05 6.31555e+02 -1.43974e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56243e+04 -8.83493e+04 5.28329e+05 2.97733e+02 -2.92034e+01 Constr. rmsd 2.88735e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16145999 vol min/aver 0.302! load imb.: force 13.9% pme mesh/force 1.083 Step Time 16146000 32292.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44260e+03 2.42860e+04 1.80458e+04 1.90914e+02 3.49066e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61609e+04 -1.73812e+03 -2.59500e+05 6.31035e+02 -1.43990e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49280e+04 -8.90618e+04 5.28415e+05 2.94006e+02 -2.25243e+02 Constr. rmsd 2.89672e-06 DD step 16146999 vol min/aver 0.287 load imb.: force 11.2% pme mesh/force 1.125 Step Time 16147000 32294.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53152e+03 2.44456e+04 1.80401e+04 1.99970e+02 3.37292e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60933e+04 -2.77390e+03 -2.58056e+05 6.36215e+02 -1.43510e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49794e+04 -8.85306e+04 5.28342e+05 2.94281e+02 -3.62829e+02 Constr. rmsd 3.01806e-06 DD step 16147999 vol min/aver 0.289 load imb.: force 12.1% pme mesh/force 1.100 Step Time 16148000 32296.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40155e+03 2.42134e+04 1.80494e+04 2.48486e+02 3.50746e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59777e+04 -2.18112e+03 -2.58443e+05 6.28580e+02 -1.43598e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53240e+04 -8.82737e+04 5.28377e+05 2.96126e+02 1.02780e+02 Constr. rmsd 3.21089e-06 DD step 16148999 vol min/aver 0.298 load imb.: force 11.7% pme mesh/force 1.082 Step Time 16149000 32298.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45465e+03 2.42423e+04 1.79740e+04 1.86218e+02 3.46253e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60093e+04 -1.74834e+03 -2.59195e+05 6.31279e+02 -1.43983e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64016e+04 -8.75816e+04 5.28386e+05 3.01894e+02 -6.72882e+01 Constr. rmsd 3.18007e-06 DD step 16149999 vol min/aver 0.292 load imb.: force 9.6% pme mesh/force 1.122 Step Time 16150000 32300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42243e+03 2.41071e+04 1.80359e+04 1.98952e+02 3.51854e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59873e+04 -2.31246e+03 -2.58690e+05 5.91857e+02 -1.44141e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53820e+04 -8.87585e+04 5.28511e+05 2.96436e+02 3.97029e+02 Constr. rmsd 2.96062e-06 DD step 16150999 vol min/aver 0.344 load imb.: force 24.0% pme mesh/force 0.992 Step Time 16151000 32302.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40057e+03 2.44423e+04 1.80291e+04 1.60292e+02 3.52601e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61709e+04 -2.58598e+03 -2.57785e+05 5.63908e+02 -1.43078e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47204e+04 -8.83579e+04 5.28602e+05 2.92895e+02 1.92401e+02 Constr. rmsd 2.93837e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16151999 vol min/aver 0.313! load imb.: force 9.1% pme mesh/force 1.158 Step Time 16152000 32304.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53521e+03 2.46757e+04 1.80032e+04 1.92300e+02 3.46650e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62055e+04 -2.70181e+03 -2.58241e+05 6.13094e+02 -1.43251e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55862e+04 -8.76646e+04 5.28637e+05 2.97529e+02 -1.09151e+02 Constr. rmsd 2.97319e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16152999 vol min/aver 0.286! load imb.: force 10.5% pme mesh/force 1.124 Step Time 16153000 32306.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57673e+03 2.41511e+04 1.80035e+04 1.76152e+02 3.49045e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60624e+04 -2.14470e+03 -2.58378e+05 6.02831e+02 -1.43459e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58363e+04 -8.76228e+04 5.28590e+05 2.98868e+02 -5.75976e+02 Constr. rmsd 3.13427e-06 DD step 16153999 vol min/aver 0.280 load imb.: force 8.9% pme mesh/force 1.107 Step Time 16154000 32308.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48009e+03 2.42611e+04 1.78796e+04 2.35650e+02 3.35829e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60114e+04 -2.00657e+03 -2.58977e+05 5.91396e+02 -1.44166e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49540e+04 -8.92122e+04 5.28855e+05 2.94145e+02 2.58473e+02 Constr. rmsd 2.93136e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16154999 vol min/aver 0.279! load imb.: force 10.6% pme mesh/force 1.097 Step Time 16155000 32310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46062e+03 2.45769e+04 1.78885e+04 1.62903e+02 3.55222e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59404e+04 -2.38162e+03 -2.59333e+05 6.51966e+02 -1.44481e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55124e+04 -8.89682e+04 5.28946e+05 2.97134e+02 6.57438e+02 Constr. rmsd 2.96079e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16155999 vol min/aver 0.293! load imb.: force 13.3% pme mesh/force 1.119 Step Time 16156000 32312.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37845e+03 2.43332e+04 1.80361e+04 1.99360e+02 3.45148e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59602e+04 -2.21056e+03 -2.59515e+05 6.17710e+02 -1.44749e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51075e+04 -8.96418e+04 5.29126e+05 2.94967e+02 3.63454e+02 Constr. rmsd 2.90582e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16156999 vol min/aver 0.303! load imb.: force 9.0% pme mesh/force 1.105 Step Time 16157000 32314.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70218e+03 2.44591e+04 1.78694e+04 1.90942e+02 3.36848e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57178e+04 -2.69241e+03 -2.57706e+05 5.87156e+02 -1.43503e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56922e+04 -8.78108e+04 5.28998e+05 2.98097e+02 -5.61311e-01 Constr. rmsd 3.10547e-06 DD step 16157999 vol min/aver 0.330 load imb.: force 8.1% pme mesh/force 1.141 Step Time 16158000 32316.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59199e+03 2.45384e+04 1.78682e+04 1.94939e+02 3.37400e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59718e+04 -2.58589e+03 -2.58069e+05 5.69845e+02 -1.43546e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57392e+04 -8.78069e+04 5.29002e+05 2.98348e+02 -2.61148e+02 Constr. rmsd 3.05831e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16158999 vol min/aver 0.330! load imb.: force 10.9% pme mesh/force 1.121 Step Time 16159000 32318.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47814e+03 2.43048e+04 1.78758e+04 1.79734e+02 3.36408e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60785e+04 -1.96194e+03 -2.59095e+05 6.12996e+02 -1.44163e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51897e+04 -8.89729e+04 5.28892e+05 2.95407e+02 1.53375e+02 Constr. rmsd 3.01504e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16159999 vol min/aver 0.335! load imb.: force 11.3% pme mesh/force 1.069 Step Time 16160000 32320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23594e+03 2.41448e+04 1.78332e+04 1.79333e+02 3.41877e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61259e+04 -1.74157e+03 -2.60328e+05 6.12086e+02 -1.45519e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52836e+04 -9.02359e+04 5.29024e+05 2.95910e+02 -3.81429e+02 Constr. rmsd 2.97974e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16160999 vol min/aver 0.337! load imb.: force 11.3% pme mesh/force 1.130 Step Time 16161000 32322.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40872e+03 2.44446e+04 1.81319e+04 1.99290e+02 3.44898e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59333e+04 -2.17701e+03 -2.58990e+05 6.11442e+02 -1.43988e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52450e+04 -8.87433e+04 5.29112e+05 2.95703e+02 1.74929e+02 Constr. rmsd 2.98460e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16161999 vol min/aver 0.311! load imb.: force 10.9% pme mesh/force 1.104 Step Time 16162000 32324.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44592e+03 2.46828e+04 1.79479e+04 2.09494e+02 3.48041e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60758e+04 -2.58775e+03 -2.58828e+05 5.99999e+02 -1.43974e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47086e+04 -8.92650e+04 5.29085e+05 2.92832e+02 2.59554e+02 Constr. rmsd 2.93901e-06 DD step 16162999 vol min/aver 0.284 load imb.: force 11.3% pme mesh/force 1.117 Step Time 16163000 32326.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49733e+03 2.41994e+04 1.79024e+04 1.95356e+02 3.42264e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58787e+04 -1.99927e+03 -2.59206e+05 6.22907e+02 -1.44486e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46670e+04 -8.98195e+04 5.29060e+05 2.92609e+02 2.30035e+02 Constr. rmsd 3.00099e-06 DD step 16163999 vol min/aver 0.292 load imb.: force 9.6% pme mesh/force 1.109 Step Time 16164000 32328.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46094e+03 2.43248e+04 1.79761e+04 2.04523e+02 3.44431e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60724e+04 -2.33641e+03 -2.59536e+05 6.13986e+02 -1.44775e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49923e+04 -8.97827e+04 5.29075e+05 2.94351e+02 1.89338e+02 Constr. rmsd 2.90247e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16164999 vol min/aver 0.275! load imb.: force 11.2% pme mesh/force 1.101 Step Time 16165000 32330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41976e+03 2.41311e+04 1.79296e+04 1.98737e+02 3.41008e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60773e+04 -2.08720e+03 -2.59262e+05 6.39285e+02 -1.44544e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53438e+04 -8.91998e+04 5.29018e+05 2.96232e+02 -6.40101e+01 Constr. rmsd 3.05391e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16165999 vol min/aver 0.279! load imb.: force 10.2% pme mesh/force 1.101 Step Time 16166000 32332.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59979e+03 2.41689e+04 1.79276e+04 2.18594e+02 3.43627e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58676e+04 -2.52086e+03 -2.58916e+05 6.59903e+02 -1.44558e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55838e+04 -8.89742e+04 5.29261e+05 2.97517e+02 -2.04835e+02 Constr. rmsd 3.01876e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16166999 vol min/aver 0.297! load imb.: force 10.7% pme mesh/force 1.085 Step Time 16167000 32334.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53517e+03 2.43728e+04 1.79381e+04 2.23893e+02 3.34355e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59568e+04 -2.08296e+03 -2.59263e+05 5.87991e+02 -1.44388e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51014e+04 -8.92868e+04 5.29305e+05 2.94934e+02 -1.53936e+02 Constr. rmsd 3.00003e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16167999 vol min/aver 0.295! load imb.: force 12.2% pme mesh/force 1.059 Step Time 16168000 32336.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48108e+03 2.44610e+04 1.79981e+04 1.78340e+02 3.49746e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57678e+04 -1.50725e+03 -2.59666e+05 5.98413e+02 -1.44191e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56663e+04 -8.85245e+04 5.29338e+05 2.97958e+02 4.38673e+02 Constr. rmsd 3.03516e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16168999 vol min/aver 0.287! load imb.: force 10.7% pme mesh/force 1.121 Step Time 16169000 32338.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49365e+03 2.43394e+04 1.79686e+04 1.96407e+02 3.44702e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60393e+04 -2.60897e+03 -2.58856e+05 6.39729e+02 -1.44341e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48216e+04 -8.95198e+04 5.29390e+05 2.93437e+02 3.55217e+02 Constr. rmsd 2.92846e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16169999 vol min/aver 0.297! load imb.: force 10.2% pme mesh/force 1.111 Step Time 16170000 32340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41302e+03 2.43102e+04 1.80537e+04 1.87639e+02 3.42665e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58973e+04 -2.37641e+03 -2.59631e+05 6.61150e+02 -1.45058e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46280e+04 -9.04296e+04 5.29409e+05 2.92400e+02 2.72517e+02 Constr. rmsd 2.84847e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16170999 vol min/aver 0.299! load imb.: force 9.3% pme mesh/force 1.085 Step Time 16171000 32342.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36463e+03 2.41949e+04 1.80474e+04 1.75341e+02 3.46262e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61501e+04 -2.12790e+03 -2.59380e+05 6.04925e+02 -1.44508e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46367e+04 -8.98716e+04 5.29686e+05 2.92447e+02 2.94812e+02 Constr. rmsd 2.91684e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16171999 vol min/aver 0.316! load imb.: force 11.8% pme mesh/force 1.086 Step Time 16172000 32344.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.76118e+03 2.44085e+04 1.80426e+04 1.67287e+02 3.44258e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59850e+04 -1.95926e+03 -2.59341e+05 5.91339e+02 -1.43901e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52428e+04 -8.86585e+04 5.29850e+05 2.95691e+02 3.25036e+02 Constr. rmsd 2.96599e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16172999 vol min/aver 0.313! load imb.: force 10.6% pme mesh/force 1.046 Step Time 16173000 32346.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40680e+03 2.44540e+04 1.81669e+04 1.51271e+02 3.28386e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58398e+04 -1.84509e+03 -2.58922e+05 6.25213e+02 -1.43840e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53729e+04 -8.84670e+04 5.29575e+05 2.96387e+02 -7.77842e+01 Constr. rmsd 2.96292e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16173999 vol min/aver 0.299! load imb.: force 11.5% pme mesh/force 1.101 Step Time 16174000 32348.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38293e+03 2.46785e+04 1.80579e+04 1.72955e+02 3.30348e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56514e+04 -1.80222e+03 -2.59794e+05 5.95612e+02 -1.44754e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54160e+04 -8.93376e+04 5.29684e+05 2.96618e+02 -8.91448e+01 Constr. rmsd 2.94095e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16174999 vol min/aver 0.304! load imb.: force 10.5% pme mesh/force 1.060 Step Time 16175000 32350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47951e+03 2.42226e+04 1.80108e+04 1.78575e+02 3.51910e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58490e+04 -2.06607e+03 -2.58937e+05 6.22840e+02 -1.44120e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53184e+04 -8.88021e+04 5.29626e+05 2.96096e+02 1.69089e+02 Constr. rmsd 2.97308e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16175999 vol min/aver 0.297! load imb.: force 9.0% pme mesh/force 1.073 Step Time 16176000 32352.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52735e+03 2.42699e+04 1.80984e+04 1.87310e+02 3.50550e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59321e+04 -2.16038e+03 -2.59395e+05 5.93568e+02 -1.44441e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59118e+04 -8.85289e+04 5.29627e+05 2.99272e+02 1.31230e+02 Constr. rmsd 3.07369e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16176999 vol min/aver 0.305! load imb.: force 12.2% pme mesh/force 1.104 Step Time 16177000 32354.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55915e+03 2.43956e+04 1.79840e+04 1.79668e+02 3.48060e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59971e+04 -2.29458e+03 -2.59134e+05 5.89057e+02 -1.44243e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56114e+04 -8.86318e+04 5.29783e+05 2.97664e+02 3.37294e+02 Constr. rmsd 3.00253e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16177999 vol min/aver 0.290! load imb.: force 10.4% pme mesh/force 1.102 Step Time 16178000 32356.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57061e+03 2.44546e+04 1.81597e+04 1.88049e+02 3.44335e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58154e+04 -2.24873e+03 -2.58845e+05 6.17436e+02 -1.43844e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52625e+04 -8.85816e+04 5.29706e+05 2.95797e+02 -1.63503e+01 Constr. rmsd 3.19944e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16178999 vol min/aver 0.281! load imb.: force 11.3% pme mesh/force 1.084 Step Time 16179000 32358.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50417e+03 2.43841e+04 1.80639e+04 1.90789e+02 3.45288e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57822e+04 -2.28665e+03 -2.58419e+05 6.25091e+02 -1.43703e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60242e+04 -8.76784e+04 5.29720e+05 2.99874e+02 1.69696e+02 Constr. rmsd 3.11238e-06 DD step 16179999 vol min/aver 0.285 load imb.: force 12.9% pme mesh/force 1.066 Step Time 16180000 32360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57793e+03 2.42930e+04 1.80903e+04 2.17643e+02 3.51268e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59708e+04 -2.49108e+03 -2.58137e+05 6.22049e+02 -1.43343e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63381e+04 -8.70052e+04 5.29765e+05 3.01554e+02 3.72523e+02 Constr. rmsd 3.20981e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16180999 vol min/aver 0.291! load imb.: force 10.3% pme mesh/force 1.107 Step Time 16181000 32362.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42400e+03 2.40116e+04 1.79461e+04 1.90941e+02 3.43400e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60730e+04 -2.71009e+03 -2.59118e+05 6.25784e+02 -1.45123e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56539e+04 -8.94691e+04 5.29868e+05 2.97892e+02 -9.07202e+01 Constr. rmsd 2.95586e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16181999 vol min/aver 0.308! load imb.: force 14.7% pme mesh/force 1.078 Step Time 16182000 32364.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54099e+03 2.42805e+04 1.79496e+04 1.75482e+02 3.49630e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57975e+04 -2.46208e+03 -2.58832e+05 6.62644e+02 -1.44391e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55755e+04 -8.88159e+04 5.29767e+05 2.97472e+02 1.45959e+02 Constr. rmsd 3.04459e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16182999 vol min/aver 0.317! load imb.: force 12.9% pme mesh/force 1.073 Step Time 16183000 32366.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52031e+03 2.42025e+04 1.80136e+04 1.82614e+02 3.44059e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59223e+04 -1.59456e+03 -2.59740e+05 6.19297e+02 -1.44434e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53093e+04 -8.91245e+04 5.29944e+05 2.96047e+02 9.18263e+01 Constr. rmsd 3.01244e-06 DD step 16183999 vol min/aver 0.314 load imb.: force 12.2% pme mesh/force 1.065 Step Time 16184000 32368.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45183e+03 2.42013e+04 1.79835e+04 1.64379e+02 3.53494e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60128e+04 -2.70390e+03 -2.59208e+05 6.06063e+02 -1.44957e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46742e+04 -9.02827e+04 5.30031e+05 2.92648e+02 -8.18470e+01 Constr. rmsd 3.04386e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16184999 vol min/aver 0.323! load imb.: force 11.1% pme mesh/force 1.070 Step Time 16185000 32370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31325e+03 2.42877e+04 1.80519e+04 1.89428e+02 3.41686e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59856e+04 -2.34985e+03 -2.59155e+05 5.93981e+02 -1.44666e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51469e+04 -8.95190e+04 5.29988e+05 2.95178e+02 4.98693e+02 Constr. rmsd 3.07982e-06 DD step 16185999 vol min/aver 0.311 load imb.: force 10.0% pme mesh/force 1.115 Step Time 16186000 32372.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45646e+03 2.45189e+04 1.79160e+04 1.62875e+02 3.48364e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58291e+04 -2.40748e+03 -2.59075e+05 6.70734e+02 -1.44445e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51968e+04 -8.92480e+04 5.30034e+05 2.95445e+02 5.89311e+01 Constr. rmsd 3.04732e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16186999 vol min/aver 0.297! load imb.: force 13.5% pme mesh/force 1.080 Step Time 16187000 32374.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46913e+03 2.45751e+04 1.80133e+04 1.58864e+02 3.49011e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59106e+04 -2.67920e+03 -2.58229e+05 6.27290e+02 -1.43664e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54703e+04 -8.81938e+04 5.30106e+05 2.96909e+02 -8.27856e+01 Constr. rmsd 3.00399e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16187999 vol min/aver 0.275! load imb.: force 13.6% pme mesh/force 1.053 Step Time 16188000 32376.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29510e+03 2.40160e+04 1.79434e+04 1.88297e+02 3.48749e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58141e+04 -2.36363e+03 -2.59148e+05 6.35433e+02 -1.45132e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55061e+04 -8.96258e+04 5.29961e+05 2.97101e+02 1.92481e+01 Constr. rmsd 2.84781e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16188999 vol min/aver 0.289! load imb.: force 12.2% pme mesh/force 1.065 Step Time 16189000 32378.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53674e+03 2.43730e+04 1.81172e+04 1.46499e+02 3.47433e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58414e+04 -2.58637e+03 -2.59006e+05 6.32608e+02 -1.44470e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51976e+04 -8.92726e+04 5.30116e+05 2.95449e+02 -6.89868e+02 Constr. rmsd 3.00561e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16189999 vol min/aver 0.270! load imb.: force 10.9% pme mesh/force 1.060 Step Time 16190000 32380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32866e+03 2.44125e+04 1.81675e+04 1.68991e+02 3.41791e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56996e+04 -1.44866e+03 -2.60452e+05 6.14482e+02 -1.45091e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51219e+04 -8.99688e+04 5.30140e+05 2.95044e+02 -2.08198e+02 Constr. rmsd 2.91568e-06 DD step 16190999 vol min/aver 0.261 load imb.: force 11.2% pme mesh/force 1.074 Step Time 16191000 32382.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41437e+03 2.43173e+04 1.79665e+04 1.83680e+02 3.48033e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59158e+04 -1.43290e+03 -2.59966e+05 6.14597e+02 -1.44506e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49024e+04 -8.96036e+04 5.30213e+05 2.93869e+02 5.69659e+02 Constr. rmsd 2.95217e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16191999 vol min/aver 0.261! load imb.: force 13.6% pme mesh/force 1.105 Step Time 16192000 32384.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25724e+03 2.45670e+04 1.79147e+04 1.67838e+02 3.41940e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59972e+04 -2.25557e+03 -2.59102e+05 6.44174e+02 -1.44390e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52020e+04 -8.91876e+04 5.30233e+05 2.95473e+02 6.26160e+01 Constr. rmsd 3.08254e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16192999 vol min/aver 0.273! load imb.: force 10.8% pme mesh/force 1.101 Step Time 16193000 32386.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49588e+03 2.46566e+04 1.81527e+04 1.97207e+02 3.47122e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57038e+04 -2.57235e+03 -2.58858e+05 6.64379e+02 -1.44088e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55942e+04 -8.84942e+04 5.30227e+05 2.97572e+02 3.88425e+01 Constr. rmsd 3.03182e-06 DD step 16193999 vol min/aver 0.293 load imb.: force 14.1% pme mesh/force 1.026 Step Time 16194000 32388.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63212e+03 2.46571e+04 1.81149e+04 2.07300e+02 3.50493e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57930e+04 -2.54775e+03 -2.58120e+05 6.01391e+02 -1.43157e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49389e+04 -8.82180e+04 5.30404e+05 2.94065e+02 -2.08533e+02 Constr. rmsd 2.90934e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16194999 vol min/aver 0.306! load imb.: force 9.4% pme mesh/force 1.097 Step Time 16195000 32390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52278e+03 2.40720e+04 1.80609e+04 1.97540e+02 3.59982e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55966e+04 -2.26686e+03 -2.58956e+05 5.95239e+02 -1.44578e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60949e+04 -8.84832e+04 5.30379e+05 3.00252e+02 -9.08840e+01 Constr. rmsd 3.12380e-06 DD step 16195999 vol min/aver 0.266 load imb.: force 16.5% pme mesh/force 1.024 Step Time 16196000 32392.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33719e+03 2.45918e+04 1.79568e+04 1.97763e+02 3.45761e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56639e+04 -2.73080e+03 -2.58510e+05 6.24404e+02 -1.44412e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54647e+04 -8.89470e+04 5.30433e+05 2.96879e+02 1.90669e+02 Constr. rmsd 3.05152e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16196999 vol min/aver 0.269! load imb.: force 13.7% pme mesh/force 1.098 Step Time 16197000 32394.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58468e+03 2.39412e+04 1.78719e+04 1.92462e+02 3.44628e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56200e+04 -2.07780e+03 -2.59707e+05 6.01283e+02 -1.45527e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51313e+04 -9.03957e+04 5.30503e+05 2.95095e+02 -2.58731e+02 Constr. rmsd 3.01470e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16197999 vol min/aver 0.283! load imb.: force 10.4% pme mesh/force 1.102 Step Time 16198000 32396.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61192e+03 2.43424e+04 1.79888e+04 1.68210e+02 3.50191e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57579e+04 -1.92723e+03 -2.59223e+05 6.39153e+02 -1.44140e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51264e+04 -8.90134e+04 5.30605e+05 2.95068e+02 6.03325e+02 Constr. rmsd 2.96405e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16198999 vol min/aver 0.290! load imb.: force 9.6% pme mesh/force 1.063 Step Time 16199000 32398.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47453e+03 2.46455e+04 1.80765e+04 1.52399e+02 3.48302e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56136e+04 -2.79395e+03 -2.58300e+05 6.09469e+02 -1.44039e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52274e+04 -8.88121e+04 5.30623e+05 2.95608e+02 -2.25930e+02 Constr. rmsd 3.06855e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16199999 vol min/aver 0.308! load imb.: force 11.8% pme mesh/force 1.050 Step Time 16200000 32400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45397e+03 2.42781e+04 1.80132e+04 1.98149e+02 3.35507e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53730e+04 -2.44269e+03 -2.58218e+05 5.85818e+02 -1.44403e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44913e+04 -8.99121e+04 5.30560e+05 2.91669e+02 -3.08811e+02 Constr. rmsd 3.06077e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16200999 vol min/aver 0.302! load imb.: force 10.4% pme mesh/force 1.097 Step Time 16201000 32402.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52744e+03 2.45774e+04 1.80067e+04 1.53207e+02 3.45260e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56491e+04 -2.22857e+03 -2.58939e+05 6.01914e+02 -1.44199e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47612e+04 -8.94379e+04 5.30649e+05 2.93113e+02 -1.81538e+02 Constr. rmsd 2.94908e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16201999 vol min/aver 0.290! load imb.: force 13.1% pme mesh/force 1.086 Step Time 16202000 32404.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72658e+03 2.43348e+04 1.80922e+04 1.61962e+02 3.53544e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59279e+04 -1.40792e+03 -2.60005e+05 6.51578e+02 -1.43982e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46521e+04 -8.93302e+04 5.30682e+05 2.92530e+02 -1.16851e+02 Constr. rmsd 2.95499e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16202999 vol min/aver 0.294! load imb.: force 11.1% pme mesh/force 1.095 Step Time 16203000 32406.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55208e+03 2.47222e+04 1.80101e+04 2.18902e+02 3.41270e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57314e+04 -2.39639e+03 -2.58654e+05 6.19577e+02 -1.43784e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59749e+04 -8.78087e+04 5.30783e+05 2.99610e+02 -2.61572e+01 Constr. rmsd 3.00685e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16203999 vol min/aver 0.302! load imb.: force 8.8% pme mesh/force 1.090 Step Time 16204000 32408.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40478e+03 2.44490e+04 1.80241e+04 1.64935e+02 3.41490e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55618e+04 -2.46052e+03 -2.58473e+05 6.45510e+02 -1.44268e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55829e+04 -8.86854e+04 5.30771e+05 2.97512e+02 3.51790e+02 Constr. rmsd 2.98269e-06 DD step 16204999 vol min/aver 0.330 load imb.: force 26.5% pme mesh/force 1.001 Step Time 16205000 32410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67402e+03 2.43913e+04 1.83045e+04 1.89934e+02 3.50870e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56714e+04 -2.00935e+03 -2.58942e+05 6.20674e+02 -1.43591e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49344e+04 -8.86566e+04 5.30895e+05 2.94041e+02 4.93402e+02 Constr. rmsd 2.95919e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16205999 vol min/aver 0.319! load imb.: force 9.8% pme mesh/force 1.113 Step Time 16206000 32412.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38556e+03 2.41287e+04 1.79850e+04 1.77465e+02 3.42273e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56408e+04 -1.77363e+03 -2.59840e+05 5.97283e+02 -1.45276e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57382e+04 -8.95380e+04 5.30839e+05 2.98343e+02 9.59559e+01 Constr. rmsd 2.93099e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16206999 vol min/aver 0.308! load imb.: force 10.3% pme mesh/force 1.111 Step Time 16207000 32414.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35994e+03 2.45433e+04 1.81040e+04 1.54814e+02 3.51941e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57644e+04 -2.61881e+03 -2.58632e+05 5.83857e+02 -1.44221e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49413e+04 -8.92802e+04 5.31067e+05 2.94077e+02 2.80999e+02 Constr. rmsd 2.94070e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16207999 vol min/aver 0.315! load imb.: force 10.2% pme mesh/force 1.099 Step Time 16208000 32416.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52369e+03 2.45095e+04 1.80025e+04 1.55985e+02 3.44178e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58227e+04 -2.61524e+03 -2.58961e+05 6.22330e+02 -1.44498e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50534e+04 -8.94444e+04 5.31021e+05 2.94677e+02 -1.59815e+02 Constr. rmsd 2.97987e-06 DD step 16208999 vol min/aver 0.306 load imb.: force 9.4% pme mesh/force 1.122 Step Time 16209000 32418.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43466e+03 2.46670e+04 1.81771e+04 1.71603e+02 3.42390e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57468e+04 -2.41988e+03 -2.59003e+05 6.53351e+02 -1.44148e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49971e+04 -8.91514e+04 5.31141e+05 2.94376e+02 2.65248e+01 Constr. rmsd 3.08750e-06 DD step 16209999 vol min/aver 0.299 load imb.: force 13.1% pme mesh/force 1.049 Step Time 16210000 32420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46539e+03 2.44453e+04 1.80151e+04 1.67320e+02 3.43013e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57167e+04 -2.12213e+03 -2.58692e+05 6.05508e+02 -1.43969e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60147e+04 -8.79541e+04 5.31004e+05 2.99823e+02 -1.47658e+01 Constr. rmsd 3.15732e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16210999 vol min/aver 0.306! load imb.: force 10.9% pme mesh/force 1.060 Step Time 16211000 32422.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55158e+03 2.50063e+04 1.80044e+04 1.88406e+02 3.52218e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56533e+04 -3.10385e+03 -2.57865e+05 6.66203e+02 -1.43377e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57447e+04 -8.76320e+04 5.31055e+05 2.98378e+02 -2.52706e+02 Constr. rmsd 2.97117e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16211999 vol min/aver 0.294! load imb.: force 9.1% pme mesh/force 1.082 Step Time 16212000 32424.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45827e+03 2.46729e+04 1.80448e+04 1.70612e+02 3.46275e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58049e+04 -1.75492e+03 -2.59068e+05 6.37968e+02 -1.43570e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62905e+04 -8.72800e+04 5.30972e+05 3.01299e+02 4.64633e+02 Constr. rmsd 3.01467e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16212999 vol min/aver 0.292! load imb.: force 9.0% pme mesh/force 1.061 Step Time 16213000 32426.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35966e+03 2.41611e+04 1.80096e+04 1.99173e+02 3.51657e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58231e+04 -2.88046e+03 -2.58176e+05 6.06838e+02 -1.44381e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57372e+04 -8.86435e+04 5.31043e+05 2.98337e+02 3.59270e+02 Constr. rmsd 3.02336e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16213999 vol min/aver 0.280! load imb.: force 10.4% pme mesh/force 1.104 Step Time 16214000 32428.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51743e+03 2.44480e+04 1.80701e+04 1.66453e+02 3.43743e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58077e+04 -2.47895e+03 -2.58211e+05 6.32222e+02 -1.43610e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56865e+04 -8.79239e+04 5.31160e+05 2.98066e+02 -2.66774e+02 Constr. rmsd 3.11689e-06 DD step 16214999 vol min/aver 0.286 load imb.: force 11.9% pme mesh/force 1.103 Step Time 16215000 32430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59561e+03 2.41940e+04 1.81359e+04 1.59150e+02 3.54037e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57225e+04 -2.22920e+03 -2.59310e+05 6.57390e+02 -1.44535e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53816e+04 -8.91531e+04 5.31262e+05 2.96434e+02 -2.42848e+01 Constr. rmsd 2.95040e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16215999 vol min/aver 0.299! load imb.: force 10.8% pme mesh/force 1.058 Step Time 16216000 32432.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49635e+03 2.42461e+04 1.81039e+04 1.84885e+02 3.36035e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58583e+04 -2.24856e+03 -2.59476e+05 6.02562e+02 -1.44872e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56152e+04 -8.92567e+04 5.31354e+05 2.97685e+02 -3.53983e+02 Constr. rmsd 3.02142e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16216999 vol min/aver 0.293! load imb.: force 9.3% pme mesh/force 1.084 Step Time 16217000 32434.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64365e+03 2.44740e+04 1.78974e+04 1.94327e+02 3.43644e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58791e+04 -2.73518e+03 -2.58481e+05 6.00659e+02 -1.44091e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55770e+04 -8.85137e+04 5.31387e+05 2.97480e+02 -2.45298e+02 Constr. rmsd 2.96797e-06 DD step 16217999 vol min/aver 0.283 load imb.: force 10.5% pme mesh/force 1.121 Step Time 16218000 32436.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38424e+03 2.43165e+04 1.80222e+04 2.14688e+02 3.36949e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59267e+04 -2.53041e+03 -2.59300e+05 6.09991e+02 -1.44987e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58879e+04 -8.90991e+04 5.31273e+05 2.99144e+02 -1.75713e+02 Constr. rmsd 3.08423e-06 DD step 16218999 vol min/aver 0.277 load imb.: force 9.2% pme mesh/force 1.116 Step Time 16219000 32438.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41808e+03 2.42771e+04 1.79291e+04 2.13020e+02 3.45231e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58878e+04 -1.64722e+03 -2.59801e+05 6.40857e+02 -1.44630e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47866e+04 -8.98432e+04 5.31388e+05 2.93250e+02 5.17883e+02 Constr. rmsd 3.08071e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16219999 vol min/aver 0.271! load imb.: force 11.2% pme mesh/force 1.073 Step Time 16220000 32440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61880e+03 2.45222e+04 1.80981e+04 1.48671e+02 3.36677e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57911e+04 -3.54408e+03 -2.57505e+05 6.80012e+02 -1.43823e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45202e+04 -8.93027e+04 5.31524e+05 2.91824e+02 -7.73808e+02 Constr. rmsd 2.88096e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16220999 vol min/aver 0.260! load imb.: force 10.4% pme mesh/force 1.094 Step Time 16221000 32442.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61373e+03 2.47316e+04 1.79026e+04 1.62795e+02 3.53227e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60036e+04 -1.75926e+03 -2.59586e+05 6.01469e+02 -1.43797e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58357e+04 -8.79617e+04 5.31489e+05 2.98865e+02 3.60031e+02 Constr. rmsd 2.89602e-06 DD step 16221999 vol min/aver 0.277 load imb.: force 9.6% pme mesh/force 1.104 Step Time 16222000 32444.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53787e+03 2.43817e+04 1.79449e+04 2.29253e+02 3.41338e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56758e+04 -1.87111e+03 -2.59530e+05 5.95351e+02 -1.44623e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55250e+04 -8.90979e+04 5.31511e+05 2.97202e+02 -1.44031e+02 Constr. rmsd 3.06582e-06 DD step 16222999 vol min/aver 0.277 load imb.: force 9.3% pme mesh/force 1.079 Step Time 16223000 32446.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37130e+03 2.47791e+04 1.81330e+04 1.88493e+02 3.45073e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57660e+04 -3.01006e+03 -2.58540e+05 5.89575e+02 -1.44272e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48570e+04 -8.94152e+04 5.31661e+05 2.93626e+02 -1.57007e+01 Constr. rmsd 3.03289e-06 DD step 16223999 vol min/aver 0.284 load imb.: force 11.5% pme mesh/force 1.060 Step Time 16224000 32448.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28084e+03 2.44022e+04 1.80555e+04 1.81182e+02 3.45614e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57772e+04 -2.51265e+03 -2.59017e+05 6.07952e+02 -1.44769e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49458e+04 -8.98232e+04 5.31641e+05 2.94102e+02 3.88863e+02 Constr. rmsd 2.87890e-06 DD step 16224999 vol min/aver 0.255 load imb.: force 13.7% pme mesh/force 1.043 Step Time 16225000 32450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41543e+03 2.44709e+04 1.80540e+04 1.85565e+02 3.45051e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56098e+04 -2.26802e+03 -2.58652e+05 6.16955e+02 -1.44117e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48714e+04 -8.92453e+04 5.31579e+05 2.93703e+02 -3.02224e+01 Constr. rmsd 2.95115e-06 DD step 16225999 vol min/aver 0.265 load imb.: force 11.8% pme mesh/force 1.099 Step Time 16226000 32452.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53905e+03 2.41199e+04 1.77702e+04 2.04336e+02 3.44422e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57801e+04 -2.55238e+03 -2.59525e+05 5.96006e+02 -1.45623e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52313e+04 -9.03920e+04 5.31487e+05 2.95630e+02 1.49260e+02 Constr. rmsd 2.93134e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16226999 vol min/aver 0.269! load imb.: force 11.9% pme mesh/force 1.096 Step Time 16227000 32454.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36699e+03 2.44084e+04 1.79348e+04 1.72003e+02 3.44536e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53847e+04 -2.48471e+03 -2.58772e+05 6.36310e+02 -1.44908e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58936e+04 -8.90141e+04 5.31577e+05 2.99175e+02 -3.14636e+01 Constr. rmsd 3.09263e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16227999 vol min/aver 0.274! load imb.: force 10.0% pme mesh/force 1.127 Step Time 16228000 32456.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49927e+03 2.45758e+04 1.80287e+04 1.58691e+02 3.50658e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58713e+04 -2.84199e+03 -2.58520e+05 6.12490e+02 -1.44109e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51766e+04 -8.89328e+04 5.31715e+05 2.95337e+02 -5.28453e+02 Constr. rmsd 3.03688e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16228999 vol min/aver 0.296! load imb.: force 12.9% pme mesh/force 1.150 Step Time 16229000 32458.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35758e+03 2.41986e+04 1.82313e+04 1.80739e+02 3.52308e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57661e+04 -2.13070e+03 -2.59230e+05 6.54932e+02 -1.44448e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54381e+04 -8.90104e+04 5.31605e+05 2.96736e+02 3.05048e+02 Constr. rmsd 3.03337e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16229999 vol min/aver 0.296! load imb.: force 10.5% pme mesh/force 1.070 Step Time 16230000 32460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65320e+03 2.40054e+04 1.79805e+04 1.78273e+02 3.37541e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57560e+04 -2.18509e+03 -2.59386e+05 6.31251e+02 -1.44991e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49563e+04 -9.00350e+04 5.31605e+05 2.94158e+02 -1.34634e+02 Constr. rmsd 3.00035e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16230999 vol min/aver 0.306! load imb.: force 9.9% pme mesh/force 1.121 Step Time 16231000 32462.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32674e+03 2.41251e+04 1.81884e+04 2.06301e+02 3.48188e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54753e+04 -2.09345e+03 -2.59521e+05 6.22684e+02 -1.45188e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44537e+04 -9.07345e+04 5.31616e+05 2.91467e+02 -4.84552e+01 Constr. rmsd 2.87235e-06 DD step 16231999 vol min/aver 0.303 load imb.: force 12.0% pme mesh/force 1.086 Step Time 16232000 32464.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39010e+03 2.39474e+04 1.80869e+04 2.08603e+02 3.41151e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55457e+04 -1.94642e+03 -2.59460e+05 6.31703e+02 -1.45185e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51639e+04 -9.00208e+04 5.31596e+05 2.95269e+02 -1.10997e+02 Constr. rmsd 2.99050e-06 DD step 16232999 vol min/aver 0.298 load imb.: force 12.1% pme mesh/force 1.131 Step Time 16233000 32466.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48812e+03 2.40323e+04 1.81366e+04 1.70622e+02 3.45431e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57514e+04 -2.09433e+03 -2.58955e+05 6.10675e+02 -1.44405e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45486e+04 -8.98565e+04 5.31637e+05 2.91975e+02 -2.03857e+02 Constr. rmsd 3.04435e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16233999 vol min/aver 0.277! load imb.: force 10.4% pme mesh/force 1.104 Step Time 16234000 32468.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49389e+03 2.37619e+04 1.81795e+04 1.75182e+02 3.41010e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56522e+04 -1.97173e+03 -2.59412e+05 5.78202e+02 -1.45133e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48230e+04 -9.03097e+04 5.31671e+05 2.93444e+02 -3.51657e+02 Constr. rmsd 2.99136e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16234999 vol min/aver 0.266! load imb.: force 12.1% pme mesh/force 1.122 Step Time 16235000 32470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60653e+03 2.43396e+04 1.82753e+04 1.95168e+02 3.49944e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54657e+04 -2.20705e+03 -2.58795e+05 5.83675e+02 -1.44037e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53043e+04 -8.87324e+04 5.31758e+05 2.96020e+02 -5.90921e+01 Constr. rmsd 2.91169e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16235999 vol min/aver 0.289! load imb.: force 12.2% pme mesh/force 1.038 Step Time 16236000 32472.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55142e+03 2.41036e+04 1.82746e+04 1.48716e+02 3.47592e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54998e+04 -2.10367e+03 -2.58869e+05 5.99898e+02 -1.44319e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48915e+04 -8.94271e+04 5.31698e+05 2.93811e+02 7.37622e+01 Constr. rmsd 3.03632e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16236999 vol min/aver 0.274! load imb.: force 11.3% pme mesh/force 1.084 Step Time 16237000 32474.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45332e+03 2.43273e+04 1.81983e+04 2.22107e+02 3.49443e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57179e+04 -2.62020e+03 -2.58858e+05 5.70483e+02 -1.44494e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45799e+04 -8.99145e+04 5.31899e+05 2.92143e+02 -3.83535e+01 Constr. rmsd 2.96318e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16237999 vol min/aver 0.277! load imb.: force 11.9% pme mesh/force 1.081 Step Time 16238000 32476.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63658e+03 2.43977e+04 1.81018e+04 2.02685e+02 3.46118e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56140e+04 -2.17295e+03 -2.58863e+05 6.15173e+02 -1.44007e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57619e+04 -8.82453e+04 5.31933e+05 2.98470e+02 -4.12079e+02 Constr. rmsd 3.05039e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16238999 vol min/aver 0.257! load imb.: force 10.6% pme mesh/force 1.113 Step Time 16239000 32478.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44663e+03 2.45395e+04 1.80231e+04 2.20060e+02 3.49971e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58423e+04 -2.03885e+03 -2.59401e+05 6.16208e+02 -1.44252e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53523e+04 -8.89000e+04 5.32140e+05 2.96277e+02 2.95911e+02 Constr. rmsd 3.04468e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16239999 vol min/aver 0.261! load imb.: force 9.5% pme mesh/force 1.084 Step Time 16240000 32480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47722e+03 2.40967e+04 1.80278e+04 1.84843e+02 3.47551e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59629e+04 -2.22911e+03 -2.59621e+05 6.23644e+02 -1.45001e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52188e+04 -8.97825e+04 5.32146e+05 2.95563e+02 1.00225e+01 Constr. rmsd 2.96154e-06 DD step 16240999 vol min/aver 0.256 load imb.: force 13.5% pme mesh/force 1.083 Step Time 16241000 32482.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57110e+03 2.43784e+04 1.78999e+04 2.07359e+02 3.29340e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59841e+04 -2.70040e+03 -2.59698e+05 6.00365e+02 -1.45464e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49277e+04 -9.05361e+04 5.32176e+05 2.94004e+02 -6.81035e+02 Constr. rmsd 3.16450e-06 DD step 16241999 vol min/aver 0.238 load imb.: force 12.5% pme mesh/force 1.104 Step Time 16242000 32484.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43328e+03 2.43500e+04 1.82036e+04 1.75775e+02 3.39801e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58322e+04 -1.29411e+03 -2.60649e+05 6.17298e+02 -1.44933e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51129e+04 -8.98196e+04 5.32220e+05 2.94996e+02 4.60502e+02 Constr. rmsd 3.05812e-06 DD step 16242999 vol min/aver 0.247 load imb.: force 9.9% pme mesh/force 1.070 Step Time 16243000 32486.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58270e+03 2.39434e+04 1.79656e+04 1.53972e+02 3.36276e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58509e+04 -2.02662e+03 -2.59610e+05 6.26112e+02 -1.45151e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51950e+04 -8.99562e+04 5.32194e+05 2.95435e+02 1.36864e+02 Constr. rmsd 2.95248e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16243999 vol min/aver 0.270! load imb.: force 11.2% pme mesh/force 1.089 Step Time 16244000 32488.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52747e+03 2.42534e+04 1.79912e+04 2.01626e+02 3.48534e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57772e+04 -2.32913e+03 -2.59012e+05 6.31017e+02 -1.44473e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56225e+04 -8.88510e+04 5.32277e+05 2.97724e+02 -1.20629e+02 Constr. rmsd 2.84975e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16244999 vol min/aver 0.284! load imb.: force 12.2% pme mesh/force 1.088 Step Time 16245000 32490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54416e+03 2.41977e+04 1.81629e+04 1.80012e+02 3.61619e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59343e+04 -2.55538e+03 -2.58810e+05 6.25587e+02 -1.44105e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55265e+04 -8.85784e+04 5.32359e+05 2.97209e+02 2.01863e+02 Constr. rmsd 2.91084e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16245999 vol min/aver 0.285! load imb.: force 12.5% pme mesh/force 1.043 Step Time 16246000 32492.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48052e+03 2.45233e+04 1.79375e+04 1.60404e+02 3.50707e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57666e+04 -2.83127e+03 -2.58303e+05 6.06673e+02 -1.44152e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51427e+04 -8.90095e+04 5.32453e+05 2.95155e+02 -4.88517e+02 Constr. rmsd 2.91420e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16246999 vol min/aver 0.294! load imb.: force 12.5% pme mesh/force 1.096 Step Time 16247000 32494.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49207e+03 2.45310e+04 1.79410e+04 1.87413e+02 3.41324e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58412e+04 -2.95125e+03 -2.57998e+05 6.67164e+02 -1.43876e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56346e+04 -8.82412e+04 5.32456e+05 2.97789e+02 4.41572e+02 Constr. rmsd 2.98953e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16247999 vol min/aver 0.292! load imb.: force 9.5% pme mesh/force 1.104 Step Time 16248000 32496.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50934e+03 2.43910e+04 1.79849e+04 1.46412e+02 3.40621e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58906e+04 -2.94160e+03 -2.59695e+05 6.03359e+02 -1.45705e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.39653e+04 -9.17394e+04 5.32697e+05 2.88853e+02 -4.79335e+02 Constr. rmsd 2.97626e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16248999 vol min/aver 0.314! load imb.: force 10.8% pme mesh/force 1.126 Step Time 16249000 32498.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42968e+03 2.47691e+04 1.79138e+04 1.71180e+02 3.49756e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59695e+04 -2.52453e+03 -2.59400e+05 5.92304e+02 -1.44581e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45152e+04 -9.00660e+04 5.32624e+05 2.91797e+02 2.16491e+02 Constr. rmsd 2.91560e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16249999 vol min/aver 0.317! load imb.: force 10.0% pme mesh/force 1.077 Step Time 16250000 32500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40765e+03 2.45655e+04 1.80782e+04 2.07080e+02 3.57225e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58203e+04 -3.04011e+03 -2.57830e+05 5.97846e+02 -1.43621e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50381e+04 -8.85828e+04 5.32688e+05 2.94596e+02 1.95711e+02 Constr. rmsd 2.96547e-06 DD step 16250999 vol min/aver 0.319 load imb.: force 12.4% pme mesh/force 1.088 Step Time 16251000 32502.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50131e+03 2.41559e+04 1.82265e+04 1.74137e+02 3.53203e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57654e+04 -2.71663e+03 -2.58408e+05 6.13057e+02 -1.44156e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53448e+04 -8.88115e+04 5.32891e+05 2.96237e+02 1.98903e+02 Constr. rmsd 3.03828e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16251999 vol min/aver 0.318! load imb.: force 9.9% pme mesh/force 1.092 Step Time 16252000 32504.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36810e+03 2.43299e+04 1.80926e+04 2.12491e+02 3.53461e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57733e+04 -2.70837e+03 -2.58613e+05 6.30329e+02 -1.44380e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61060e+04 -8.82740e+04 5.32859e+05 3.00312e+02 3.24407e+02 Constr. rmsd 3.15672e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16252999 vol min/aver 0.335! load imb.: force 8.4% pme mesh/force 1.081 Step Time 16253000 32506.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38800e+03 2.41013e+04 1.81292e+04 1.87097e+02 3.46955e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55596e+04 -2.94926e+03 -2.58536e+05 6.20753e+02 -1.45030e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48865e+04 -9.01432e+04 5.32817e+05 2.93784e+02 -1.43527e+02 Constr. rmsd 3.03726e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16253999 vol min/aver 0.319! load imb.: force 10.7% pme mesh/force 1.092 Step Time 16254000 32508.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53650e+03 2.42537e+04 1.80813e+04 1.69779e+02 3.49226e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58434e+04 -2.50180e+03 -2.58231e+05 6.31336e+02 -1.43725e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53965e+04 -8.83282e+04 5.32752e+05 2.96514e+02 2.96373e+01 Constr. rmsd 3.04309e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16254999 vol min/aver 0.323! load imb.: force 15.1% pme mesh/force 1.084 Step Time 16255000 32510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32865e+03 2.43650e+04 1.80331e+04 1.84657e+02 3.44728e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57698e+04 -2.24083e+03 -2.58965e+05 6.09447e+02 -1.44468e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59424e+04 -8.85251e+04 5.32828e+05 2.99436e+02 2.64954e+02 Constr. rmsd 3.09857e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16255999 vol min/aver 0.314! load imb.: force 10.9% pme mesh/force 1.064 Step Time 16256000 32512.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46492e+03 2.43238e+04 1.78330e+04 1.97393e+02 3.38938e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59576e+04 -2.22556e+03 -2.58851e+05 6.03445e+02 -1.44307e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51586e+04 -8.91485e+04 5.32771e+05 2.95240e+02 -6.84724e+01 Constr. rmsd 3.08655e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16256999 vol min/aver 0.325! load imb.: force 12.9% pme mesh/force 1.070 Step Time 16257000 32514.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61073e+03 2.45592e+04 1.80709e+04 1.89893e+02 3.47025e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56953e+04 -1.87838e+03 -2.59305e+05 6.15926e+02 -1.43971e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58781e+04 -8.80928e+04 5.32856e+05 2.99092e+02 4.67735e+02 Constr. rmsd 3.05586e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16257999 vol min/aver 0.337! load imb.: force 14.8% pme mesh/force 1.039 Step Time 16258000 32516.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46691e+03 2.43951e+04 1.79841e+04 1.72560e+02 3.48132e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55861e+04 -2.73235e+03 -2.58626e+05 5.92191e+02 -1.44681e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55983e+04 -8.90823e+04 5.33063e+05 2.97594e+02 1.01534e+02 Constr. rmsd 2.92922e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16258999 vol min/aver 0.324! load imb.: force 14.0% pme mesh/force 1.043 Step Time 16259000 32518.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52676e+03 2.44372e+04 1.80222e+04 1.52142e+02 3.37740e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56641e+04 -2.84948e+03 -2.57745e+05 6.63030e+02 -1.43752e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53520e+04 -8.83997e+04 5.32941e+05 2.96276e+02 -2.78542e+02 Constr. rmsd 3.06797e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16259999 vol min/aver 0.323! load imb.: force 10.1% pme mesh/force 1.064 Step Time 16260000 32520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48350e+03 2.43149e+04 1.82275e+04 1.63035e+02 3.46240e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55642e+04 -1.93798e+03 -2.59783e+05 6.34866e+02 -1.44870e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56933e+04 -8.91769e+04 5.33076e+05 2.98103e+02 1.57774e+02 Constr. rmsd 2.91907e-06 DD step 16260999 vol min/aver 0.337 load imb.: force 10.4% pme mesh/force 1.058 Step Time 16261000 32522.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36054e+03 2.47192e+04 1.79433e+04 2.20324e+02 3.47583e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56851e+04 -2.16471e+03 -2.59767e+05 6.18084e+02 -1.44909e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43807e+04 -9.05286e+04 5.33070e+05 2.91077e+02 4.84917e+02 Constr. rmsd 2.92237e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16261999 vol min/aver 0.316! load imb.: force 14.5% pme mesh/force 1.060 Step Time 16262000 32524.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46228e+03 2.43143e+04 1.81203e+04 1.72938e+02 3.41656e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56693e+04 -2.35351e+03 -2.58797e+05 6.20567e+02 -1.44374e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51582e+04 -8.92156e+04 5.32941e+05 2.95238e+02 1.27899e+02 Constr. rmsd 2.95452e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16262999 vol min/aver 0.348! load imb.: force 11.1% pme mesh/force 1.059 Step Time 16263000 32526.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68449e+03 2.46953e+04 1.80615e+04 1.86387e+02 3.40753e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54129e+04 -1.96703e+03 -2.59090e+05 6.29825e+02 -1.43979e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56813e+04 -8.82981e+04 5.33114e+05 2.98039e+02 3.56507e+02 Constr. rmsd 3.06089e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16263999 vol min/aver 0.338! load imb.: force 12.0% pme mesh/force 1.053 Step Time 16264000 32528.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58650e+03 2.43320e+04 1.81114e+04 1.81398e+02 3.43441e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54871e+04 -2.19348e+03 -2.59040e+05 6.59355e+02 -1.44442e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52550e+04 -8.91866e+04 5.33175e+05 2.95757e+02 8.71264e+01 Constr. rmsd 2.94674e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16264999 vol min/aver 0.317! load imb.: force 16.1% pme mesh/force 1.052 Step Time 16265000 32530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36863e+03 2.47266e+04 1.81000e+04 2.09339e+02 3.46541e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54548e+04 -2.40196e+03 -2.58420e+05 6.31514e+02 -1.43866e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55785e+04 -8.82873e+04 5.33069e+05 2.97488e+02 -1.16316e+01 Constr. rmsd 3.19082e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16265999 vol min/aver 0.320! load imb.: force 12.0% pme mesh/force 1.064 Step Time 16266000 32532.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44997e+03 2.42197e+04 1.80080e+04 1.91280e+02 3.32310e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53630e+04 -2.31991e+03 -2.58559e+05 6.53049e+02 -1.44670e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60081e+04 -8.86623e+04 5.33225e+05 2.99788e+02 -2.34912e+01 Constr. rmsd 3.06926e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16266999 vol min/aver 0.330! load imb.: force 12.7% pme mesh/force 1.053 Step Time 16267000 32534.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48967e+03 2.40143e+04 1.79131e+04 1.88846e+02 3.35103e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53298e+04 -2.40541e+03 -2.59215e+05 6.14087e+02 -1.45719e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51976e+04 -9.05216e+04 5.33342e+05 2.95449e+02 -1.29635e+01 Constr. rmsd 2.99443e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16267999 vol min/aver 0.337! load imb.: force 12.3% pme mesh/force 1.084 Step Time 16268000 32536.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38576e+03 2.39805e+04 1.81152e+04 1.98780e+02 3.48014e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56600e+04 -2.96126e+03 -2.58070e+05 6.08702e+02 -1.44602e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52147e+04 -8.93873e+04 5.33350e+05 2.95541e+02 2.72715e+02 Constr. rmsd 3.03189e-06 DD step 16268999 vol min/aver 0.319 load imb.: force 10.2% pme mesh/force 1.091 Step Time 16269000 32538.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.76604e+03 2.41759e+04 1.79995e+04 2.32608e+02 3.50636e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57368e+04 -2.50219e+03 -2.58199e+05 6.12948e+02 -1.43671e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46117e+04 -8.90596e+04 5.33302e+05 2.92313e+02 5.25831e+01 Constr. rmsd 3.05196e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16269999 vol min/aver 0.334! load imb.: force 9.2% pme mesh/force 1.086 Step Time 16270000 32540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51811e+03 2.39093e+04 1.79384e+04 1.93677e+02 3.43538e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56843e+04 -2.55923e+03 -2.58887e+05 6.42681e+02 -1.45125e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54065e+04 -8.97183e+04 5.33445e+05 2.96568e+02 -1.24357e+02 Constr. rmsd 2.99540e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16270999 vol min/aver 0.346! load imb.: force 8.4% pme mesh/force 1.099 Step Time 16271000 32542.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47232e+03 2.46065e+04 1.80939e+04 1.64845e+02 3.51351e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56558e+04 -2.31920e+03 -2.58930e+05 6.18109e+02 -1.44124e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53095e+04 -8.88150e+04 5.33582e+05 2.96048e+02 -8.54928e-01 Constr. rmsd 3.08487e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16271999 vol min/aver 0.360! load imb.: force 9.5% pme mesh/force 1.105 Step Time 16272000 32544.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57762e+03 2.48290e+04 1.79826e+04 2.15220e+02 3.46692e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53160e+04 -1.89085e+03 -2.58950e+05 6.08414e+02 -1.43845e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56506e+04 -8.81945e+04 5.33612e+05 2.97874e+02 -1.38824e+02 Constr. rmsd 3.07276e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16272999 vol min/aver 0.353! load imb.: force 10.3% pme mesh/force 1.096 Step Time 16273000 32546.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41821e+03 2.47378e+04 1.83392e+04 2.06081e+02 3.39231e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54468e+04 -2.22194e+03 -2.58679e+05 6.36415e+02 -1.43724e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58575e+04 -8.78663e+04 5.33634e+05 2.98981e+02 3.93062e+02 Constr. rmsd 3.09821e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16273999 vol min/aver 0.344! load imb.: force 9.3% pme mesh/force 1.102 Step Time 16274000 32548.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46900e+03 2.48245e+04 1.81097e+04 1.73139e+02 3.45784e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56079e+04 -2.67738e+03 -2.57873e+05 6.21666e+02 -1.43287e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58723e+04 -8.74147e+04 5.33447e+05 2.99061e+02 -1.28217e+02 Constr. rmsd 3.16475e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16274999 vol min/aver 0.352! load imb.: force 12.1% pme mesh/force 1.130 Step Time 16275000 32550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41747e+03 2.40022e+04 1.79296e+04 1.85365e+02 3.49216e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56818e+04 -2.49464e+03 -2.58667e+05 6.18910e+02 -1.44834e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53510e+04 -8.94834e+04 5.33356e+05 2.96270e+02 -2.93180e+02 Constr. rmsd 3.02264e-06 DD step 16275999 vol min/aver 0.353 load imb.: force 10.5% pme mesh/force 1.139 Step Time 16276000 32552.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47297e+03 2.43034e+04 1.81061e+04 1.82763e+02 3.42868e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54985e+04 -2.57532e+03 -2.58250e+05 6.44640e+02 -1.44188e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52954e+04 -8.88925e+04 5.33485e+05 2.95973e+02 -3.56707e+02 Constr. rmsd 2.89552e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16276999 vol min/aver 0.360! load imb.: force 15.4% pme mesh/force 1.048 Step Time 16277000 32554.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40815e+03 2.43015e+04 1.78704e+04 2.12757e+02 3.39254e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55782e+04 -2.48515e+03 -2.57981e+05 6.27861e+02 -1.44075e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56264e+04 -8.84489e+04 5.33585e+05 2.97744e+02 -1.58020e+02 Constr. rmsd 3.06455e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16277999 vol min/aver 0.356! load imb.: force 8.0% pme mesh/force 1.104 Step Time 16278000 32556.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23520e+03 2.45885e+04 1.81256e+04 2.05888e+02 3.44964e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53703e+04 -2.03678e+03 -2.58426e+05 6.09433e+02 -1.43879e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58503e+04 -8.80283e+04 5.33637e+05 2.98943e+02 5.15781e+02 Constr. rmsd 2.87847e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16278999 vol min/aver 0.347! load imb.: force 13.1% pme mesh/force 1.093 Step Time 16279000 32558.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63408e+03 2.44453e+04 1.80018e+04 1.79729e+02 3.41040e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55481e+04 -2.56218e+03 -2.57971e+05 6.33758e+02 -1.43680e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50423e+04 -8.86377e+04 5.33614e+05 2.94618e+02 1.51480e+02 Constr. rmsd 2.81569e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16279999 vol min/aver 0.322! load imb.: force 12.4% pme mesh/force 1.090 Step Time 16280000 32560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38761e+03 2.42328e+04 1.79530e+04 1.83169e+02 3.38204e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57172e+04 -2.60770e+03 -2.58407e+05 6.26073e+02 -1.44533e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50328e+04 -8.95003e+04 5.33594e+05 2.94567e+02 -1.68407e+02 Constr. rmsd 2.86878e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16280999 vol min/aver 0.359! load imb.: force 12.6% pme mesh/force 1.074 Step Time 16281000 32562.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44501e+03 2.43609e+04 1.80183e+04 1.93177e+02 3.48524e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57033e+04 -2.71437e+03 -2.58037e+05 6.24184e+02 -1.43921e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46153e+04 -8.93058e+04 5.33697e+05 2.92333e+02 8.54285e+00 Constr. rmsd 2.98135e-06 DD step 16281999 vol min/aver 0.339 load imb.: force 9.7% pme mesh/force 1.108 Step Time 16282000 32564.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59326e+03 2.41348e+04 1.79478e+04 2.07156e+02 3.40570e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58706e+04 -2.26958e+03 -2.59083e+05 6.65790e+02 -1.44528e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54538e+04 -8.90740e+04 5.33653e+05 2.96821e+02 2.25531e+02 Constr. rmsd 3.03153e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16282999 vol min/aver 0.341! load imb.: force 8.7% pme mesh/force 1.092 Step Time 16283000 32566.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59809e+03 2.42961e+04 1.81289e+04 1.90854e+02 3.39766e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53416e+04 -2.74984e+03 -2.58230e+05 6.17947e+02 -1.44408e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53081e+04 -8.91004e+04 5.33799e+05 2.96041e+02 -2.21929e+02 Constr. rmsd 2.97175e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16283999 vol min/aver 0.356! load imb.: force 11.4% pme mesh/force 1.115 Step Time 16284000 32568.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53139e+03 2.44255e+04 1.80350e+04 2.06613e+02 3.43820e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53495e+04 -2.82494e+03 -2.57990e+05 6.10585e+02 -1.44219e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56851e+04 -8.85335e+04 5.33719e+05 2.98059e+02 -2.04652e+02 Constr. rmsd 3.06704e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16284999 vol min/aver 0.357! load imb.: force 10.5% pme mesh/force 1.112 Step Time 16285000 32570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51944e+03 2.42444e+04 1.79894e+04 2.02956e+02 3.55775e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54987e+04 -2.13992e+03 -2.58293e+05 6.17489e+02 -1.43803e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52797e+04 -8.85235e+04 5.33746e+05 2.95889e+02 2.90488e+02 Constr. rmsd 2.97681e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16285999 vol min/aver 0.357! load imb.: force 10.8% pme mesh/force 1.112 Step Time 16286000 32572.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58751e+03 2.45989e+04 1.79633e+04 2.01754e+02 3.48163e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53007e+04 -1.93935e+03 -2.58535e+05 6.11829e+02 -1.43729e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54247e+04 -8.83040e+04 5.33743e+05 2.96665e+02 -2.22121e+02 Constr. rmsd 2.96621e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16286999 vol min/aver 0.347! load imb.: force 10.1% pme mesh/force 1.085 Step Time 16287000 32574.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55670e+03 2.42717e+04 1.79886e+04 1.66192e+02 3.53068e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57440e+04 -2.13034e+03 -2.59035e+05 6.40977e+02 -1.44266e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54277e+04 -8.88387e+04 5.33803e+05 2.96681e+02 -2.11908e+02 Constr. rmsd 2.99841e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16287999 vol min/aver 0.351! load imb.: force 10.9% pme mesh/force 1.047 Step Time 16288000 32576.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52501e+03 2.43656e+04 1.78952e+04 1.87097e+02 3.51343e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54251e+04 -2.44503e+03 -2.57622e+05 6.08808e+02 -1.43547e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55106e+04 -8.80367e+04 5.33806e+05 2.97125e+02 9.18667e+01 Constr. rmsd 2.96741e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16288999 vol min/aver 0.354! load imb.: force 12.2% pme mesh/force 1.083 Step Time 16289000 32578.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65098e+03 2.43178e+04 1.80318e+04 1.68145e+02 3.44088e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56418e+04 -1.48817e+03 -2.59128e+05 6.25682e+02 -1.43739e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53565e+04 -8.83822e+04 5.33822e+05 2.96300e+02 1.69876e+02 Constr. rmsd 3.06505e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16289999 vol min/aver 0.346! load imb.: force 10.0% pme mesh/force 1.097 Step Time 16290000 32580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59788e+03 2.48688e+04 1.80080e+04 1.78401e+02 3.44389e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55566e+04 -2.24132e+03 -2.58366e+05 6.44167e+02 -1.43310e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58102e+04 -8.74994e+04 5.33926e+05 2.98728e+02 -8.46070e+01 Constr. rmsd 3.16436e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16290999 vol min/aver 0.339! load imb.: force 9.6% pme mesh/force 1.051 Step Time 16291000 32582.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57409e+03 2.45199e+04 1.79765e+04 2.58464e+02 3.42600e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55352e+04 -2.20733e+03 -2.58208e+05 6.22086e+02 -1.43504e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55723e+04 -8.79312e+04 5.33957e+05 2.97455e+02 9.30458e+01 Constr. rmsd 2.91539e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16291999 vol min/aver 0.357! load imb.: force 10.3% pme mesh/force 1.124 Step Time 16292000 32584.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45853e+03 2.44865e+04 1.80066e+04 1.69937e+02 3.55096e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55630e+04 -2.23962e+03 -2.58480e+05 6.52919e+02 -1.43832e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49505e+04 -8.88810e+04 5.33877e+05 2.94127e+02 -1.61015e+02 Constr. rmsd 2.98080e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16292999 vol min/aver 0.352! load imb.: force 11.2% pme mesh/force 1.088 Step Time 16293000 32586.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42131e+03 2.44431e+04 1.78054e+04 1.59849e+02 3.45203e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56956e+04 -3.22014e+03 -2.57612e+05 6.06193e+02 -1.44249e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54012e+04 -8.88473e+04 5.34025e+05 2.96539e+02 -1.67660e+02 Constr. rmsd 3.02500e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16293999 vol min/aver 0.349! load imb.: force 11.9% pme mesh/force 1.072 Step Time 16294000 32588.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34788e+03 2.44169e+04 1.79111e+04 2.06699e+02 3.43664e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54112e+04 -2.68339e+03 -2.58168e+05 6.59267e+02 -1.44462e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62285e+04 -8.82337e+04 5.34066e+05 3.00967e+02 3.16421e+02 Constr. rmsd 2.99955e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16294999 vol min/aver 0.321! load imb.: force 8.9% pme mesh/force 1.106 Step Time 16295000 32590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47906e+03 2.46456e+04 1.79337e+04 1.54923e+02 3.44279e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56755e+04 -2.83788e+03 -2.58484e+05 6.58341e+02 -1.44332e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55081e+04 -8.88238e+04 5.34120e+05 2.97111e+02 -2.67850e+01 Constr. rmsd 2.80377e-06 DD step 16295999 vol min/aver 0.349 load imb.: force 9.2% pme mesh/force 1.101 Step Time 16296000 32592.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53133e+03 2.42800e+04 1.79509e+04 1.62341e+02 3.42101e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57010e+04 -2.38513e+03 -2.58759e+05 6.31482e+02 -1.44466e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59937e+04 -8.84728e+04 5.34119e+05 2.99711e+02 -2.06000e+02 Constr. rmsd 3.13533e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16296999 vol min/aver 0.344! load imb.: force 10.0% pme mesh/force 1.079 Step Time 16297000 32594.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56862e+03 2.43071e+04 1.82059e+04 2.23957e+02 3.38875e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53908e+04 -2.75575e+03 -2.57539e+05 6.27945e+02 -1.43581e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55221e+04 -8.80593e+04 5.34112e+05 2.97186e+02 1.02658e+02 Constr. rmsd 3.09732e-06 DD step 16297999 vol min/aver 0.344 load imb.: force 12.1% pme mesh/force 1.080 Step Time 16298000 32596.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59499e+03 2.43750e+04 1.80818e+04 1.97456e+02 3.48333e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57682e+04 -2.17731e+03 -2.58283e+05 6.33458e+02 -1.43326e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60727e+04 -8.72529e+04 5.34287e+05 3.00133e+02 1.27734e+02 Constr. rmsd 3.12241e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16298999 vol min/aver 0.358! load imb.: force 10.4% pme mesh/force 1.083 Step Time 16299000 32598.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61829e+03 2.42096e+04 1.78576e+04 1.96289e+02 3.38616e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55548e+04 -2.42585e+03 -2.58343e+05 6.38233e+02 -1.44308e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44923e+04 -8.98156e+04 5.34339e+05 2.91674e+02 -3.84289e+02 Constr. rmsd 2.90704e-06 DD step 16299999 vol min/aver 0.347 load imb.: force 10.3% pme mesh/force 1.100 Step Time 16300000 32600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44715e+03 2.42424e+04 1.78584e+04 2.09124e+02 3.35796e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56565e+04 -2.25616e+03 -2.59087e+05 6.08018e+02 -1.44963e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51486e+04 -8.98147e+04 5.34406e+05 2.95187e+02 2.38490e+02 Constr. rmsd 2.86126e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16300999 vol min/aver 0.360! load imb.: force 10.3% pme mesh/force 1.075 Step Time 16301000 32602.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47180e+03 2.41623e+04 1.79263e+04 1.67890e+02 3.39154e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56484e+04 -2.21706e+03 -2.58843e+05 6.06241e+02 -1.44686e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50770e+04 -8.96088e+04 5.34400e+05 2.94804e+02 -1.45565e+02 Constr. rmsd 3.08851e-06 DD step 16301999 vol min/aver 0.357 load imb.: force 12.2% pme mesh/force 1.035 Step Time 16302000 32604.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40609e+03 2.44504e+04 1.81385e+04 1.55497e+02 3.54503e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57905e+04 -2.14257e+03 -2.58528e+05 6.56451e+02 -1.43528e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52850e+04 -8.82426e+04 5.34360e+05 2.95917e+02 3.04616e+02 Constr. rmsd 2.94259e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16302999 vol min/aver 0.341! load imb.: force 9.6% pme mesh/force 1.091 Step Time 16303000 32606.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61250e+03 2.47213e+04 1.80008e+04 1.70506e+02 3.38372e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57105e+04 -2.08646e+03 -2.58603e+05 5.91696e+02 -1.43499e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64058e+04 -8.70929e+04 5.34342e+05 3.01916e+02 -5.67566e+01 Constr. rmsd 3.11000e-06 DD step 16303999 vol min/aver 0.340 load imb.: force 9.2% pme mesh/force 1.068 Step Time 16304000 32608.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47590e+03 2.39894e+04 1.81112e+04 1.90895e+02 3.42970e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54754e+04 -2.65376e+03 -2.58305e+05 6.30659e+02 -1.44656e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49587e+04 -8.96969e+04 5.34293e+05 2.94171e+02 -3.89290e+02 Constr. rmsd 2.93601e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16304999 vol min/aver 0.319! load imb.: force 11.1% pme mesh/force 1.121 Step Time 16305000 32610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37859e+03 2.47570e+04 1.79944e+04 1.51229e+02 3.37405e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56189e+04 -2.17897e+03 -2.58421e+05 6.36741e+02 -1.43689e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55594e+04 -8.81297e+04 5.34370e+05 2.97386e+02 -1.23867e+02 Constr. rmsd 2.97967e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16305999 vol min/aver 0.317! load imb.: force 10.2% pme mesh/force 1.107 Step Time 16306000 32612.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47349e+03 2.45457e+04 1.79455e+04 2.06481e+02 3.33580e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55255e+04 -2.56572e+03 -2.58053e+05 6.49196e+02 -1.43937e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59338e+04 -8.80036e+04 5.34380e+05 2.99390e+02 -3.45815e+02 Constr. rmsd 3.03589e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16306999 vol min/aver 0.334! load imb.: force 15.1% pme mesh/force 1.051 Step Time 16307000 32614.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40460e+03 2.43703e+04 1.81729e+04 1.73804e+02 3.40589e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54390e+04 -2.52582e+03 -2.58234e+05 6.15580e+02 -1.44178e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59024e+04 -8.82753e+04 5.34499e+05 2.99222e+02 -6.49532e+00 Constr. rmsd 2.97815e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16307999 vol min/aver 0.329! load imb.: force 13.7% pme mesh/force 1.063 Step Time 16308000 32616.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67302e+03 2.45164e+04 1.79912e+04 1.70289e+02 3.38431e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55463e+04 -2.78700e+03 -2.57241e+05 6.54968e+02 -1.43091e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61522e+04 -8.69393e+04 5.34509e+05 3.00559e+02 1.01470e+02 Constr. rmsd 2.98788e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16308999 vol min/aver 0.328! load imb.: force 14.5% pme mesh/force 1.082 Step Time 16309000 32618.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60419e+03 2.42394e+04 1.80652e+04 1.97500e+02 3.45874e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57217e+04 -2.43566e+03 -2.58404e+05 6.36615e+02 -1.43916e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60338e+04 -8.78825e+04 5.34681e+05 2.99925e+02 1.26880e+02 Constr. rmsd 3.02868e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16309999 vol min/aver 0.336! load imb.: force 9.8% pme mesh/force 1.103 Step Time 16310000 32620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47589e+03 2.42315e+04 1.79968e+04 1.80200e+02 3.46526e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56973e+04 -1.94722e+03 -2.58881e+05 6.06164e+02 -1.44175e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59829e+04 -8.81923e+04 5.34518e+05 2.99653e+02 -1.12580e+01 Constr. rmsd 2.98885e-06 DD step 16310999 vol min/aver 0.333 load imb.: force 13.5% pme mesh/force 1.102 Step Time 16311000 32622.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47934e+03 2.46936e+04 1.78134e+04 1.79000e+02 3.51763e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57153e+04 -2.34242e+03 -2.57471e+05 6.10497e+02 -1.42805e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58325e+04 -8.69724e+04 5.34669e+05 2.98847e+02 1.73758e+02 Constr. rmsd 3.12310e-06 DD step 16311999 vol min/aver 0.325 load imb.: force 15.2% pme mesh/force 1.027 Step Time 16312000 32624.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43961e+03 2.48310e+04 1.79421e+04 2.06864e+02 3.37269e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56848e+04 -2.21045e+03 -2.58114e+05 6.10156e+02 -1.43237e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.65089e+04 -8.67284e+04 5.34756e+05 3.02468e+02 2.99566e+02 Constr. rmsd 3.01480e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16312999 vol min/aver 0.350! load imb.: force 11.5% pme mesh/force 1.079 Step Time 16313000 32626.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59402e+03 2.44909e+04 1.80627e+04 1.98232e+02 3.41804e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56230e+04 -2.58721e+03 -2.57919e+05 6.03076e+02 -1.43516e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60726e+04 -8.74433e+04 5.34691e+05 3.00133e+02 -8.71542e+02 Constr. rmsd 3.08523e-06 DD step 16313999 vol min/aver 0.334 load imb.: force 11.0% pme mesh/force 1.076 Step Time 16314000 32628.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56972e+03 2.42303e+04 1.80846e+04 2.12793e+02 3.46122e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55291e+04 -1.90327e+03 -2.58962e+05 5.66316e+02 -1.44211e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55301e+04 -8.86813e+04 5.34685e+05 2.97229e+02 -8.05373e+01 Constr. rmsd 2.89564e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16314999 vol min/aver 0.349! load imb.: force 12.9% pme mesh/force 1.038 Step Time 16315000 32630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43804e+03 2.41625e+04 1.79907e+04 2.09506e+02 3.50593e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56008e+04 -2.18195e+03 -2.58579e+05 5.99225e+02 -1.44254e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56718e+04 -8.85824e+04 5.34857e+05 2.97987e+02 4.22042e+02 Constr. rmsd 3.01282e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16315999 vol min/aver 0.346! load imb.: force 12.2% pme mesh/force 1.108 Step Time 16316000 32632.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56058e+03 2.43700e+04 1.81562e+04 1.96117e+02 3.45354e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.52228e+04 -2.60252e+03 -2.58183e+05 5.85478e+02 -1.44241e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46560e+04 -8.95847e+04 5.34896e+05 2.92550e+02 1.40435e+02 Constr. rmsd 3.08122e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16316999 vol min/aver 0.331! load imb.: force 10.9% pme mesh/force 1.080 Step Time 16317000 32634.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44643e+03 2.48142e+04 1.82177e+04 1.85603e+02 3.41569e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53387e+04 -2.82517e+03 -2.57864e+05 6.04502e+02 -1.43666e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51860e+04 -8.84801e+04 5.35015e+05 2.95387e+02 -5.81295e+01 Constr. rmsd 2.98523e-06 DD step 16317999 vol min/aver 0.335 load imb.: force 9.8% pme mesh/force 1.062 Step Time 16318000 32636.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48504e+03 2.41303e+04 1.81742e+04 1.77097e+02 3.45624e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54671e+04 -2.55065e+03 -2.58983e+05 6.08180e+02 -1.45035e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50381e+04 -8.99973e+04 5.35070e+05 2.94595e+02 -2.52031e+01 Constr. rmsd 2.94427e-06 DD step 16318999 vol min/aver 0.346 load imb.: force 10.0% pme mesh/force 1.074 Step Time 16319000 32638.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55727e+03 2.48554e+04 1.80161e+04 1.79673e+02 3.29612e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53278e+04 -2.08770e+03 -2.59110e+05 6.40610e+02 -1.44325e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53943e+04 -8.89304e+04 5.35094e+05 2.96502e+02 -1.17230e+02 Constr. rmsd 3.03967e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16319999 vol min/aver 0.333! load imb.: force 10.6% pme mesh/force 1.061 Step Time 16320000 32640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65884e+03 2.46055e+04 1.81116e+04 1.83655e+02 3.47863e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58264e+04 -2.42672e+03 -2.58179e+05 6.35216e+02 -1.43106e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45053e+04 -8.86005e+04 5.35281e+05 2.91744e+02 8.79942e+01 Constr. rmsd 2.98338e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16320999 vol min/aver 0.340! load imb.: force 10.3% pme mesh/force 1.079 Step Time 16321000 32642.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54323e+03 2.41595e+04 1.80439e+04 2.01158e+02 3.56053e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57262e+04 -2.61074e+03 -2.58097e+05 5.89381e+02 -1.43884e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52395e+04 -8.86448e+04 5.35205e+05 2.95674e+02 -2.66553e+01 Constr. rmsd 3.00217e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16321999 vol min/aver 0.338! load imb.: force 10.9% pme mesh/force 1.086 Step Time 16322000 32644.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63828e+03 2.41370e+04 1.80732e+04 1.84438e+02 3.61960e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57232e+04 -2.10606e+03 -2.59226e+05 6.08437e+02 -1.44348e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54209e+04 -8.89274e+04 5.35207e+05 2.96645e+02 4.14373e+02 Constr. rmsd 3.04907e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16322999 vol min/aver 0.350! load imb.: force 10.9% pme mesh/force 1.084 Step Time 16323000 32646.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55976e+03 2.40864e+04 1.79179e+04 1.67018e+02 3.50699e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57917e+04 -1.79398e+03 -2.60008e+05 6.30365e+02 -1.45142e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53230e+04 -8.98192e+04 5.35210e+05 2.96121e+02 2.10680e+02 Constr. rmsd 2.90874e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16323999 vol min/aver 0.354! load imb.: force 11.6% pme mesh/force 1.073 Step Time 16324000 32648.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44136e+03 2.39028e+04 1.81137e+04 1.51881e+02 3.45622e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58403e+04 -2.50424e+03 -2.59149e+05 6.42318e+02 -1.45105e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46416e+04 -9.04635e+04 5.35215e+05 2.92473e+02 -2.18624e+02 Constr. rmsd 2.85336e-06 DD step 16324999 vol min/aver 0.339 load imb.: force 9.8% pme mesh/force 1.109 Step Time 16325000 32650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54274e+03 2.44404e+04 1.77866e+04 1.88983e+02 3.43445e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58871e+04 -2.12631e+03 -2.58993e+05 6.44680e+02 -1.44194e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55027e+04 -8.86917e+04 5.35310e+05 2.97083e+02 3.69369e+01 Constr. rmsd 3.01611e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16325999 vol min/aver 0.340! load imb.: force 14.1% pme mesh/force 1.100 Step Time 16326000 32652.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60172e+03 2.40181e+04 1.80953e+04 2.07599e+02 3.50975e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59825e+04 -1.62605e+03 -2.59758e+05 6.60283e+02 -1.44308e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56306e+04 -8.86778e+04 5.35311e+05 2.97767e+02 1.31979e+02 Constr. rmsd 3.09293e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16326999 vol min/aver 0.313! load imb.: force 11.1% pme mesh/force 1.127 Step Time 16327000 32654.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46621e+03 2.46529e+04 1.80933e+04 1.91651e+02 3.48041e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58190e+04 -2.13387e+03 -2.58960e+05 6.33196e+02 -1.43757e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52493e+04 -8.85078e+04 5.35291e+05 2.95726e+02 4.99475e+01 Constr. rmsd 2.99799e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16327999 vol min/aver 0.337! load imb.: force 10.9% pme mesh/force 1.120 Step Time 16328000 32656.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38102e+03 2.42294e+04 1.79342e+04 1.77564e+02 3.55466e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57577e+04 -2.06190e+03 -2.58931e+05 6.39042e+02 -1.44319e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56756e+04 -8.86437e+04 5.35326e+05 2.98008e+02 2.21304e+02 Constr. rmsd 3.04806e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16328999 vol min/aver 0.356! load imb.: force 8.3% pme mesh/force 1.117 Step Time 16329000 32658.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67898e+03 2.40190e+04 1.80278e+04 1.90142e+02 3.40737e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57438e+04 -2.33992e+03 -2.58896e+05 6.38010e+02 -1.44530e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45658e+04 -8.99645e+04 5.35461e+05 2.92068e+02 -2.86711e+02 Constr. rmsd 2.97064e-06 DD step 16329999 vol min/aver 0.345 load imb.: force 10.5% pme mesh/force 1.082 Step Time 16330000 32660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40308e+03 2.41863e+04 1.81745e+04 1.57736e+02 3.55251e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57412e+04 -2.93226e+03 -2.58699e+05 5.97878e+02 -1.44818e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56585e+04 -8.91592e+04 5.35426e+05 2.97916e+02 -1.71984e+02 Constr. rmsd 2.92797e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16330999 vol min/aver 0.340! load imb.: force 9.3% pme mesh/force 1.102 Step Time 16331000 32662.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44041e+03 2.44249e+04 1.81055e+04 2.21065e+02 3.40627e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54428e+04 -2.04517e+03 -2.58727e+05 6.06908e+02 -1.44125e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54901e+04 -8.86345e+04 5.35291e+05 2.97015e+02 1.77033e+02 Constr. rmsd 3.16723e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16331999 vol min/aver 0.343! load imb.: force 10.1% pme mesh/force 1.092 Step Time 16332000 32664.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45449e+03 2.43835e+04 1.79580e+04 1.86520e+02 3.51190e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55912e+04 -1.87033e+03 -2.58973e+05 5.97129e+02 -1.44160e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50808e+04 -8.90794e+04 5.35312e+05 2.94824e+02 1.24762e+02 Constr. rmsd 2.96859e-06 DD step 16332999 vol min/aver 0.336 load imb.: force 10.1% pme mesh/force 1.112 Step Time 16333000 32666.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42949e+03 2.44966e+04 1.80398e+04 2.34551e+02 3.38826e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56128e+04 -1.87559e+03 -2.58350e+05 6.55968e+02 -1.43368e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51482e+04 -8.82194e+04 5.35344e+05 2.95185e+02 1.44391e+02 Constr. rmsd 3.02633e-06 DD step 16333999 vol min/aver 0.336 load imb.: force 8.3% pme mesh/force 1.092 Step Time 16334000 32668.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49248e+03 2.44508e+04 1.81157e+04 1.83502e+02 3.39581e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55477e+04 -1.97545e+03 -2.58062e+05 6.30732e+02 -1.43221e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56394e+04 -8.75818e+04 5.35361e+05 2.97814e+02 -5.05201e+02 Constr. rmsd 2.95627e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16334999 vol min/aver 0.343! load imb.: force 10.0% pme mesh/force 1.106 Step Time 16335000 32670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37968e+03 2.46021e+04 1.80338e+04 2.12976e+02 3.44525e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58068e+04 -2.60421e+03 -2.58356e+05 6.87189e+02 -1.43792e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56497e+04 -8.81428e+04 5.35451e+05 2.97869e+02 9.92672e+01 Constr. rmsd 2.85534e-06 DD step 16335999 vol min/aver 0.333 load imb.: force 13.8% pme mesh/force 1.073 Step Time 16336000 32672.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49091e+03 2.41946e+04 1.79815e+04 1.89261e+02 3.44103e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56835e+04 -1.84844e+03 -2.59042e+05 6.15433e+02 -1.44294e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50071e+04 -8.92871e+04 5.35498e+05 2.94430e+02 -4.66049e+01 Constr. rmsd 3.07096e-06 DD step 16336999 vol min/aver 0.343 load imb.: force 8.1% pme mesh/force 1.113 Step Time 16337000 32674.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41884e+03 2.43115e+04 1.79977e+04 1.99496e+02 3.43291e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55313e+04 -2.22716e+03 -2.58661e+05 6.65881e+02 -1.44331e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54427e+04 -8.88882e+04 5.35573e+05 2.96761e+02 4.20120e+01 Constr. rmsd 3.00895e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16337999 vol min/aver 0.321! load imb.: force 9.6% pme mesh/force 1.131 Step Time 16338000 32676.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35829e+03 2.43832e+04 1.79345e+04 1.94729e+02 3.43261e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54546e+04 -1.73277e+03 -2.58977e+05 6.66968e+02 -1.44285e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55246e+04 -8.87603e+04 5.35762e+05 2.97199e+02 1.94073e+02 Constr. rmsd 3.01227e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16338999 vol min/aver 0.326! load imb.: force 8.8% pme mesh/force 1.112 Step Time 16339000 32678.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62111e+03 2.43932e+04 1.79322e+04 1.62830e+02 3.44248e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59440e+04 -1.81120e+03 -2.59048e+05 6.70114e+02 -1.43693e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53867e+04 -8.83065e+04 5.35724e+05 2.96461e+02 -3.66348e+02 Constr. rmsd 2.86721e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16339999 vol min/aver 0.312! load imb.: force 10.1% pme mesh/force 1.071 Step Time 16340000 32680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44038e+03 2.47934e+04 1.80614e+04 1.87765e+02 3.46328e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54031e+04 -2.38797e+03 -2.58377e+05 6.12706e+02 -1.43803e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57190e+04 -8.80837e+04 5.35808e+05 2.98240e+02 -2.26724e+02 Constr. rmsd 3.12328e-06 DD step 16340999 vol min/aver 0.327 load imb.: force 11.8% pme mesh/force 1.072 Step Time 16341000 32682.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32436e+03 2.46008e+04 1.80658e+04 2.07639e+02 3.40739e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55924e+04 -2.81366e+03 -2.57442e+05 6.00603e+02 -1.43457e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57307e+04 -8.77263e+04 5.35700e+05 2.98303e+02 -2.16939e+02 Constr. rmsd 3.13974e-06 DD step 16341999 vol min/aver 0.328 load imb.: force 11.7% pme mesh/force 1.098 Step Time 16342000 32684.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44891e+03 2.44105e+04 1.79892e+04 1.90453e+02 3.34126e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57889e+04 -2.45351e+03 -2.58647e+05 6.54250e+02 -1.44277e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49907e+04 -8.92862e+04 5.35589e+05 2.94342e+02 -4.17149e+02 Constr. rmsd 3.12663e-06 DD step 16342999 vol min/aver 0.343 load imb.: force 8.1% pme mesh/force 1.167 Step Time 16343000 32686.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26850e+03 2.45384e+04 1.79645e+04 1.77488e+02 3.26154e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55514e+04 -1.87707e+03 -2.58970e+05 6.52843e+02 -1.44433e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47217e+04 -8.97109e+04 5.35582e+05 2.92902e+02 -6.50813e+02 Constr. rmsd 2.96263e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16343999 vol min/aver 0.337! load imb.: force 12.7% pme mesh/force 1.095 Step Time 16344000 32688.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.75656e+03 2.45303e+04 1.78653e+04 2.00122e+02 3.34654e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55069e+04 -2.67589e+03 -2.57985e+05 6.36375e+02 -1.43819e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53826e+04 -8.84364e+04 5.35660e+05 2.96440e+02 -4.78218e+02 Constr. rmsd 2.96230e-06 DD step 16344999 vol min/aver 0.339 load imb.: force 13.4% pme mesh/force 1.065 Step Time 16345000 32690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51745e+03 2.42318e+04 1.79018e+04 1.88106e+02 3.45933e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56908e+04 -1.87734e+03 -2.59211e+05 6.48302e+02 -1.44451e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50625e+04 -8.93881e+04 5.35641e+05 2.94726e+02 -3.83186e+02 Constr. rmsd 2.94632e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16345999 vol min/aver 0.332! load imb.: force 11.3% pme mesh/force 1.159 Step Time 16346000 32692.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54591e+03 2.44609e+04 1.80358e+04 1.61911e+02 3.40396e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56979e+04 -1.61764e+03 -2.58845e+05 6.37879e+02 -1.43519e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51154e+04 -8.84034e+04 5.35802e+05 2.95009e+02 2.10243e+02 Constr. rmsd 2.91426e-06 DD step 16346999 vol min/aver 0.323 load imb.: force 10.0% pme mesh/force 1.129 Step Time 16347000 32694.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47912e+03 2.42556e+04 1.79758e+04 1.49111e+02 3.52636e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58556e+04 -1.68829e+03 -2.59282e+05 6.32171e+02 -1.44097e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53706e+04 -8.87262e+04 5.35683e+05 2.96375e+02 3.27842e+01 Constr. rmsd 3.00887e-06 DD step 16347999 vol min/aver 0.320 load imb.: force 12.6% pme mesh/force 1.160 Step Time 16348000 32696.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49715e+03 2.42362e+04 1.81712e+04 2.07338e+02 3.33118e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55867e+04 -2.26297e+03 -2.58783e+05 5.94695e+02 -1.44422e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52337e+04 -8.91879e+04 5.35820e+05 2.95643e+02 -4.08503e+02 Constr. rmsd 2.87366e-06 DD step 16348999 vol min/aver 0.308 load imb.: force 10.9% pme mesh/force 1.071 Step Time 16349000 32698.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36207e+03 2.39912e+04 1.80116e+04 2.14854e+02 3.48079e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56561e+04 -2.07003e+03 -2.58575e+05 6.21331e+02 -1.44307e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51675e+04 -8.91394e+04 5.35989e+05 2.95288e+02 -5.69811e+01 Constr. rmsd 2.95257e-06 DD step 16349999 vol min/aver 0.332 load imb.: force 8.4% pme mesh/force 1.196 Step Time 16350000 32700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66162e+03 2.43863e+04 1.79148e+04 2.05508e+02 3.47653e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60361e+04 -2.45158e+03 -2.58490e+05 6.25441e+02 -1.43635e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49766e+04 -8.86584e+04 5.36023e+05 2.94267e+02 9.75957e+01 Constr. rmsd 2.84229e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16350999 vol min/aver 0.315! load imb.: force 14.2% pme mesh/force 1.047 Step Time 16351000 32702.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46539e+03 2.41666e+04 1.82421e+04 1.89721e+02 3.38323e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57042e+04 -2.64017e+03 -2.58577e+05 6.63364e+02 -1.44403e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47777e+04 -8.96250e+04 5.36122e+05 2.93202e+02 -1.79083e+02 Constr. rmsd 2.93982e-06 DD step 16351999 vol min/aver 0.333 load imb.: force 10.4% pme mesh/force 1.086 Step Time 16352000 32704.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48867e+03 2.42357e+04 1.79032e+04 1.85977e+02 3.39496e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57838e+04 -2.37061e+03 -2.58233e+05 6.06874e+02 -1.44004e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54834e+04 -8.85208e+04 5.36078e+05 2.96979e+02 -3.49488e+02 Constr. rmsd 3.03606e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16352999 vol min/aver 0.325! load imb.: force 10.0% pme mesh/force 1.124 Step Time 16353000 32706.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43765e+03 2.45493e+04 1.80263e+04 1.82728e+02 3.48040e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56975e+04 -2.13660e+03 -2.58503e+05 7.12160e+02 -1.43554e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53635e+04 -8.81904e+04 5.36096e+05 2.96337e+02 1.58492e+02 Constr. rmsd 2.98062e-06 DD step 16353999 vol min/aver 0.297 load imb.: force 13.4% pme mesh/force 1.075 Step Time 16354000 32708.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35161e+03 2.41484e+04 1.80719e+04 1.50990e+02 3.45631e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56869e+04 -2.98945e+03 -2.57866e+05 6.57258e+02 -1.44332e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47553e+04 -8.95769e+04 5.36257e+05 2.93082e+02 -5.23562e+02 Constr. rmsd 2.96851e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16354999 vol min/aver 0.331! load imb.: force 8.1% pme mesh/force 1.114 Step Time 16355000 32710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45899e+03 2.40058e+04 1.80051e+04 1.99830e+02 3.38763e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56636e+04 -2.70927e+03 -2.58017e+05 6.40899e+02 -1.44364e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46051e+04 -8.97594e+04 5.36393e+05 2.92278e+02 -3.47405e+02 Constr. rmsd 2.94067e-06 DD step 16355999 vol min/aver 0.312 load imb.: force 14.8% pme mesh/force 1.124 Step Time 16356000 32712.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72134e+03 2.44631e+04 1.79690e+04 1.88729e+02 3.39608e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59295e+04 -1.63270e+03 -2.59564e+05 6.39750e+02 -1.43889e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56269e+04 -8.82619e+04 5.36449e+05 2.97747e+02 1.88644e+02 Constr. rmsd 3.06973e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16356999 vol min/aver 0.320! load imb.: force 10.0% pme mesh/force 1.150 Step Time 16357000 32714.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29443e+03 2.42110e+04 1.80690e+04 2.02310e+02 3.43000e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59442e+04 -2.09034e+03 -2.58921e+05 5.93349e+02 -1.44267e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57948e+04 -8.84718e+04 5.36437e+05 2.98646e+02 4.34048e+02 Constr. rmsd 3.10004e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16357999 vol min/aver 0.310! load imb.: force 10.9% pme mesh/force 1.095 Step Time 16358000 32716.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48775e+03 2.42140e+04 1.80891e+04 1.85904e+02 3.39491e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58022e+04 -2.62250e+03 -2.58364e+05 6.18450e+02 -1.44194e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50970e+04 -8.90972e+04 5.36479e+05 2.94911e+02 -1.31023e+02 Constr. rmsd 2.97462e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16358999 vol min/aver 0.342! load imb.: force 9.9% pme mesh/force 1.119 Step Time 16359000 32718.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40420e+03 2.46376e+04 1.80584e+04 1.70367e+02 3.52081e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58781e+04 -2.61045e+03 -2.58804e+05 6.80930e+02 -1.44064e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47457e+04 -8.93183e+04 5.36563e+05 2.93031e+02 2.98020e+02 Constr. rmsd 2.89196e-06 DD step 16359999 vol min/aver 0.332 load imb.: force 11.3% pme mesh/force 1.055 Step Time 16360000 32720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38228e+03 2.41887e+04 1.79654e+04 1.68765e+02 3.43063e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60242e+04 -2.08797e+03 -2.59506e+05 5.99294e+02 -1.44835e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43232e+04 -9.05114e+04 5.36601e+05 2.90769e+02 2.01881e+02 Constr. rmsd 2.90859e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16360999 vol min/aver 0.353! load imb.: force 13.2% pme mesh/force 1.055 Step Time 16361000 32722.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50958e+03 2.39772e+04 1.80436e+04 1.55854e+02 3.56931e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61245e+04 -2.51033e+03 -2.58670e+05 6.19305e+02 -1.44181e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47851e+04 -8.93960e+04 5.36587e+05 2.93241e+02 -2.75910e+02 Constr. rmsd 3.05566e-06 DD step 16361999 vol min/aver 0.349 load imb.: force 9.7% pme mesh/force 1.096 Step Time 16362000 32724.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29632e+03 2.41241e+04 1.80089e+04 1.93636e+02 3.45773e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58957e+04 -2.06975e+03 -2.59136e+05 5.96614e+02 -1.44633e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50414e+04 -8.95913e+04 5.36582e+05 2.94613e+02 5.10689e+02 Constr. rmsd 2.96893e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16362999 vol min/aver 0.355! load imb.: force 10.1% pme mesh/force 1.094 Step Time 16363000 32726.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52309e+03 2.40261e+04 1.80044e+04 1.74099e+02 3.43728e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59453e+04 -2.14975e+03 -2.59047e+05 6.19100e+02 -1.44468e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55340e+04 -8.89337e+04 5.36553e+05 2.97250e+02 -3.86068e+02 Constr. rmsd 3.07310e-06 DD step 16363999 vol min/aver 0.341 load imb.: force 14.3% pme mesh/force 1.047 Step Time 16364000 32728.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45943e+03 2.46525e+04 1.81310e+04 1.97013e+02 3.36949e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57627e+04 -2.79317e+03 -2.58161e+05 6.34918e+02 -1.43747e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55321e+04 -8.82147e+04 5.36624e+05 2.97240e+02 -4.34984e+02 Constr. rmsd 2.98598e-06 DD step 16364999 vol min/aver 0.345 load imb.: force 11.2% pme mesh/force 1.105 Step Time 16365000 32730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60304e+03 2.41526e+04 1.79731e+04 1.97831e+02 3.33663e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58407e+04 -1.47911e+03 -2.59005e+05 6.16561e+02 -1.43764e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54323e+04 -8.83314e+04 5.36674e+05 2.96706e+02 -6.81141e+01 Constr. rmsd 2.97574e-06 DD step 16365999 vol min/aver 0.339 load imb.: force 12.6% pme mesh/force 1.093 Step Time 16366000 32732.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60280e+03 2.45261e+04 1.79522e+04 1.85167e+02 3.46154e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59441e+04 -2.27228e+03 -2.58876e+05 6.23792e+02 -1.43853e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55957e+04 -8.82569e+04 5.36816e+05 2.97580e+02 1.86930e+02 Constr. rmsd 2.84328e-06 DD step 16366999 vol min/aver 0.360 load imb.: force 14.2% pme mesh/force 1.084 Step Time 16367000 32734.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52331e+03 2.40805e+04 1.79999e+04 1.81372e+02 3.35426e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58260e+04 -2.82915e+03 -2.57895e+05 6.14402e+02 -1.44144e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52692e+04 -8.88751e+04 5.36842e+05 2.95832e+02 -6.67167e+01 Constr. rmsd 3.00521e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16367999 vol min/aver 0.354! load imb.: force 9.8% pme mesh/force 1.065 Step Time 16368000 32736.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56292e+03 2.42403e+04 1.79651e+04 2.10379e+02 3.50871e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60520e+04 -1.93886e+03 -2.59263e+05 6.62953e+02 -1.44000e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49159e+04 -8.90839e+04 5.36971e+05 2.93941e+02 2.83942e+02 Constr. rmsd 2.85310e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16368999 vol min/aver 0.337! load imb.: force 11.5% pme mesh/force 1.060 Step Time 16369000 32738.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46720e+03 2.44341e+04 1.79809e+04 1.50763e+02 3.49025e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60243e+04 -2.33118e+03 -2.59527e+05 6.52599e+02 -1.44658e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53756e+04 -8.92824e+04 5.37047e+05 2.96402e+02 3.98394e+02 Constr. rmsd 3.02262e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16369999 vol min/aver 0.337! load imb.: force 11.0% pme mesh/force 1.081 Step Time 16370000 32740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43210e+03 2.42861e+04 1.79075e+04 1.54891e+02 3.35897e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60145e+04 -2.88353e+03 -2.58704e+05 6.57727e+02 -1.44776e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57308e+04 -8.90449e+04 5.36946e+05 2.98304e+02 -5.48148e+02 Constr. rmsd 3.01382e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16370999 vol min/aver 0.334! load imb.: force 22.9% pme mesh/force 1.077 Step Time 16371000 32742.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40066e+03 2.43184e+04 1.78233e+04 2.08274e+02 3.32456e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56139e+04 -2.67560e+03 -2.58238e+05 6.70462e+02 -1.44554e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50667e+04 -8.94873e+04 5.37126e+05 2.94748e+02 6.29794e+01 Constr. rmsd 3.06405e-06 DD step 16371999 vol min/aver 0.340 load imb.: force 11.9% pme mesh/force 1.053 Step Time 16372000 32744.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40021e+03 2.41066e+04 1.79505e+04 1.53952e+02 3.41427e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57475e+04 -2.73613e+03 -2.58192e+05 6.38096e+02 -1.44517e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51671e+04 -8.93502e+04 5.37056e+05 2.95286e+02 3.41732e+02 Constr. rmsd 3.22687e-06 DD step 16372999 vol min/aver 0.348 load imb.: force 12.6% pme mesh/force 1.094 Step Time 16373000 32746.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50375e+03 2.46343e+04 1.80347e+04 1.88456e+02 3.50730e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56848e+04 -2.79435e+03 -2.58337e+05 6.40207e+02 -1.43938e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53189e+04 -8.86188e+04 5.37224e+05 2.96098e+02 -6.65977e+01 Constr. rmsd 3.09396e-06 DD step 16373999 vol min/aver 0.349 load imb.: force 12.2% pme mesh/force 1.033 Step Time 16374000 32748.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37397e+03 2.40560e+04 1.80189e+04 1.62578e+02 3.41905e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56944e+04 -2.25064e+03 -2.59149e+05 6.62192e+02 -1.45013e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49325e+04 -9.00801e+04 5.37225e+05 2.94031e+02 2.09942e+02 Constr. rmsd 2.82964e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16374999 vol min/aver 0.359! load imb.: force 13.2% pme mesh/force 1.046 Step Time 16375000 32750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68315e+03 2.42174e+04 1.81945e+04 1.88014e+02 3.52048e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56680e+04 -3.19609e+03 -2.58160e+05 5.92278e+02 -1.44293e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54702e+04 -8.88224e+04 5.37329e+05 2.96909e+02 -3.91828e+02 Constr. rmsd 2.86462e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16375999 vol min/aver 0.357! load imb.: force 14.1% pme mesh/force 1.042 Step Time 16376000 32752.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56595e+03 2.41740e+04 1.80646e+04 2.28244e+02 3.49216e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59184e+04 -2.42164e+03 -2.59121e+05 6.11035e+02 -1.44488e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51763e+04 -8.93121e+04 5.37408e+05 2.95336e+02 2.36163e+02 Constr. rmsd 3.07256e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16376999 vol min/aver 0.364! load imb.: force 11.1% pme mesh/force 1.098 Step Time 16377000 32754.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53442e+03 2.41212e+04 1.80874e+04 1.59411e+02 3.47867e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56740e+04 -1.78103e+03 -2.59746e+05 6.57926e+02 -1.44814e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51613e+04 -8.96526e+04 5.37506e+05 2.95255e+02 4.25693e+02 Constr. rmsd 2.88786e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16377999 vol min/aver 0.367! load imb.: force 8.5% pme mesh/force 1.092 Step Time 16378000 32756.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40226e+03 2.43694e+04 1.81819e+04 1.79523e+02 3.51752e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57569e+04 -2.58542e+03 -2.58621e+05 6.96610e+02 -1.44102e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53691e+04 -8.87330e+04 5.37499e+05 2.96367e+02 3.50439e+02 Constr. rmsd 3.05591e-06 DD step 16378999 vol min/aver 0.351 load imb.: force 11.4% pme mesh/force 1.038 Step Time 16379000 32758.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44109e+03 2.45187e+04 1.80634e+04 1.95980e+02 3.40634e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57194e+04 -2.39037e+03 -2.58865e+05 6.63698e+02 -1.44247e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50602e+04 -8.91863e+04 5.37586e+05 2.94714e+02 2.63251e+02 Constr. rmsd 2.96128e-06 DD step 16379999 vol min/aver 0.360 load imb.: force 11.5% pme mesh/force 1.107 Step Time 16380000 32760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33332e+03 2.44613e+04 1.81598e+04 2.10824e+02 3.50706e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57290e+04 -3.46206e+03 -2.57387e+05 6.68606e+02 -1.43779e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54561e+04 -8.83228e+04 5.37496e+05 2.96833e+02 -2.10458e+02 Constr. rmsd 2.97568e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16380999 vol min/aver 0.360! load imb.: force 11.1% pme mesh/force 1.073 Step Time 16381000 32762.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53340e+03 2.44196e+04 1.80524e+04 1.76009e+02 3.40798e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57068e+04 -1.70311e+03 -2.59212e+05 6.70280e+02 -1.43948e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52064e+04 -8.87419e+04 5.37473e+05 2.95497e+02 1.23277e+02 Constr. rmsd 3.17068e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16381999 vol min/aver 0.354! load imb.: force 14.2% pme mesh/force 1.091 Step Time 16382000 32764.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49051e+03 2.45581e+04 1.79491e+04 1.73315e+02 3.46954e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58919e+04 -2.99377e+03 -2.58066e+05 5.98034e+02 -1.43930e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53157e+04 -8.86139e+04 5.37496e+05 2.96081e+02 6.37947e+01 Constr. rmsd 2.98718e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16382999 vol min/aver 0.359! load imb.: force 11.3% pme mesh/force 1.053 Step Time 16383000 32766.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41962e+03 2.42771e+04 1.79651e+04 1.64063e+02 3.45361e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58124e+04 -1.92434e+03 -2.59647e+05 6.27820e+02 -1.44852e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57251e+04 -8.91264e+04 5.37414e+05 2.98273e+02 -2.97270e+02 Constr. rmsd 3.00592e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16383999 vol min/aver 0.359! load imb.: force 11.0% pme mesh/force 1.083 Step Time 16384000 32768.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46317e+03 2.44492e+04 1.80575e+04 1.85621e+02 3.41736e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56976e+04 -2.05601e+03 -2.59226e+05 6.27853e+02 -1.44384e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55834e+04 -8.88001e+04 5.37495e+05 2.97515e+02 1.68703e+02 Constr. rmsd 3.09573e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16384999 vol min/aver 0.361! load imb.: force 10.0% pme mesh/force 1.039 Step Time 16385000 32770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51356e+03 2.38131e+04 1.79678e+04 1.74795e+02 3.52110e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59656e+04 -1.22910e+03 -2.61218e+05 6.36165e+02 -1.45855e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56566e+04 -9.01982e+04 5.37634e+05 2.97906e+02 5.83027e+02 Constr. rmsd 3.05581e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16385999 vol min/aver 0.366! load imb.: force 9.7% pme mesh/force 1.100 Step Time 16386000 32772.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64908e+03 2.40582e+04 1.80492e+04 1.71631e+02 3.26152e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58302e+04 -2.87879e+03 -2.58484e+05 6.40789e+02 -1.44702e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49883e+04 -8.97136e+04 5.37612e+05 2.94329e+02 -3.77981e+02 Constr. rmsd 2.90910e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16386999 vol min/aver 0.354! load imb.: force 10.6% pme mesh/force 1.058 Step Time 16387000 32774.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40172e+03 2.44596e+04 1.78462e+04 1.86178e+02 3.28556e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58343e+04 -2.27142e+03 -2.59358e+05 6.79857e+02 -1.44936e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49225e+04 -9.00132e+04 5.37806e+05 2.93977e+02 -1.43918e+02 Constr. rmsd 3.04416e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16387999 vol min/aver 0.357! load imb.: force 9.2% pme mesh/force 1.063 Step Time 16388000 32776.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47701e+03 2.43455e+04 1.80276e+04 2.01753e+02 3.43109e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57188e+04 -1.52404e+03 -2.60059e+05 6.74159e+02 -1.44707e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53345e+04 -8.93725e+04 5.37878e+05 2.96182e+02 4.30348e+02 Constr. rmsd 3.02339e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16388999 vol min/aver 0.355! load imb.: force 13.7% pme mesh/force 1.074 Step Time 16389000 32778.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45350e+03 2.42625e+04 1.82296e+04 1.91223e+02 3.57498e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60287e+04 -2.00961e+03 -2.59422e+05 7.01729e+02 -1.43990e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60351e+04 -8.79546e+04 5.38009e+05 2.99932e+02 5.03098e+02 Constr. rmsd 3.11099e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16389999 vol min/aver 0.353! load imb.: force 11.4% pme mesh/force 1.063 Step Time 16390000 32780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58086e+03 2.42189e+04 1.80016e+04 2.03704e+02 3.42248e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56830e+04 -2.76815e+03 -2.58692e+05 6.50229e+02 -1.44699e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51690e+04 -8.95303e+04 5.37879e+05 2.95296e+02 -2.80779e+02 Constr. rmsd 3.00519e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16390999 vol min/aver 0.352! load imb.: force 10.4% pme mesh/force 1.074 Step Time 16391000 32782.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64803e+03 2.43561e+04 1.80118e+04 2.15699e+02 3.55151e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61262e+04 -2.32629e+03 -2.59096e+05 6.47978e+02 -1.43865e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49742e+04 -8.88907e+04 5.37910e+05 2.94254e+02 2.39449e+01 Constr. rmsd 3.08435e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16391999 vol min/aver 0.359! load imb.: force 10.4% pme mesh/force 1.106 Step Time 16392000 32784.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37251e+03 2.46264e+04 1.80187e+04 1.94669e+02 3.52870e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60157e+04 -1.67299e+03 -2.59741e+05 6.45890e+02 -1.44011e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54094e+04 -8.86018e+04 5.37861e+05 2.96583e+02 7.13225e+02 Constr. rmsd 2.90604e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16392999 vol min/aver 0.359! load imb.: force 12.3% pme mesh/force 1.076 Step Time 16393000 32786.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29971e+03 2.46189e+04 1.78683e+04 2.10010e+02 3.43644e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60113e+04 -2.42408e+03 -2.58959e+05 6.59075e+02 -1.44279e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50760e+04 -8.92030e+04 5.37904e+05 2.94799e+02 2.47609e+02 Constr. rmsd 2.92592e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16393999 vol min/aver 0.347! load imb.: force 11.0% pme mesh/force 1.071 Step Time 16394000 32788.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55750e+03 2.41363e+04 1.81304e+04 1.70959e+02 3.50840e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57160e+04 -2.80045e+03 -2.59188e+05 6.44045e+02 -1.45125e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52427e+04 -8.98820e+04 5.38039e+05 2.95691e+02 -5.87064e+02 Constr. rmsd 3.08434e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16394999 vol min/aver 0.351! load imb.: force 10.3% pme mesh/force 1.080 Step Time 16395000 32790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49157e+03 2.43298e+04 1.80015e+04 1.89228e+02 3.35461e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56921e+04 -2.44888e+03 -2.58697e+05 6.04595e+02 -1.44482e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43318e+04 -9.01506e+04 5.37972e+05 2.90815e+02 -1.62904e+02 Constr. rmsd 3.06089e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16395999 vol min/aver 0.341! load imb.: force 10.2% pme mesh/force 1.081 Step Time 16396000 32792.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48567e+03 2.42237e+04 1.79082e+04 2.00717e+02 3.30703e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59139e+04 -1.73445e+03 -2.59678e+05 5.90963e+02 -1.44782e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48790e+04 -8.99034e+04 5.37887e+05 2.93744e+02 -1.89700e+02 Constr. rmsd 2.96890e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16396999 vol min/aver 0.350! load imb.: force 11.2% pme mesh/force 1.059 Step Time 16397000 32794.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44502e+03 2.42948e+04 1.79240e+04 1.99526e+02 3.41783e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58818e+04 -2.58369e+03 -2.58747e+05 6.48737e+02 -1.44519e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51314e+04 -8.93879e+04 5.37975e+05 2.95095e+02 -4.50159e+02 Constr. rmsd 2.98493e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16397999 vol min/aver 0.350! load imb.: force 10.5% pme mesh/force 1.082 Step Time 16398000 32796.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44797e+03 2.46178e+04 1.80989e+04 1.73739e+02 3.44156e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58003e+04 -1.65013e+03 -2.59923e+05 5.90725e+02 -1.44403e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54260e+04 -8.89765e+04 5.38142e+05 2.96672e+02 4.31992e+02 Constr. rmsd 3.09586e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16398999 vol min/aver 0.345! load imb.: force 10.4% pme mesh/force 1.080 Step Time 16399000 32798.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48435e+03 2.42475e+04 1.80492e+04 2.37501e+02 3.36793e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57633e+04 -1.83031e+03 -2.59770e+05 6.90708e+02 -1.44760e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56182e+04 -8.91413e+04 5.38111e+05 2.97701e+02 4.68542e+02 Constr. rmsd 3.07329e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16399999 vol min/aver 0.351! load imb.: force 13.1% pme mesh/force 1.077 Step Time 16400000 32800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31143e+03 2.42643e+04 1.79331e+04 2.07112e+02 3.46773e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56694e+04 -1.62656e+03 -2.59161e+05 6.63869e+02 -1.44270e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49517e+04 -8.93187e+04 5.37947e+05 2.94133e+02 5.42845e+02 Constr. rmsd 2.94908e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16400999 vol min/aver 0.324! load imb.: force 9.4% pme mesh/force 1.077 Step Time 16401000 32802.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45274e+03 2.42989e+04 1.78606e+04 2.09717e+02 3.47092e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58707e+04 -2.68357e+03 -2.58985e+05 6.34345e+02 -1.44871e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49592e+04 -8.99119e+04 5.38092e+05 2.94173e+02 -6.07545e+02 Constr. rmsd 2.91391e-06 DD step 16401999 vol min/aver 0.352 load imb.: force 10.4% pme mesh/force 1.101 Step Time 16402000 32804.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40064e+03 2.41938e+04 1.80960e+04 1.59245e+02 3.35546e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58911e+04 -2.33465e+03 -2.59750e+05 6.39222e+02 -1.45349e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44048e+04 -9.09443e+04 5.38292e+05 2.91206e+02 -3.71628e+02 Constr. rmsd 2.87328e-06 DD step 16402999 vol min/aver 0.358 load imb.: force 12.8% pme mesh/force 1.101 Step Time 16403000 32806.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51314e+03 2.38888e+04 1.80164e+04 1.97787e+02 3.45123e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57452e+04 -1.64281e+03 -2.60141e+05 6.38222e+02 -1.45333e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43733e+04 -9.09596e+04 5.38274e+05 2.91037e+02 -3.41003e+01 Constr. rmsd 2.86820e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16403999 vol min/aver 0.363! load imb.: force 10.9% pme mesh/force 1.123 Step Time 16404000 32808.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45330e+03 2.40158e+04 1.81300e+04 1.91859e+02 3.44201e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57819e+04 -2.04743e+03 -2.59503e+05 6.38360e+02 -1.44897e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47305e+04 -9.01665e+04 5.38294e+05 2.92949e+02 -1.88519e+02 Constr. rmsd 2.86695e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16404999 vol min/aver 0.378! load imb.: force 12.2% pme mesh/force 1.050 Step Time 16405000 32810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39134e+03 2.38255e+04 1.79444e+04 2.35640e+02 3.34986e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59206e+04 -2.24928e+03 -2.58914e+05 6.25524e+02 -1.44870e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54734e+04 -8.93967e+04 5.38268e+05 2.96925e+02 2.27911e+01 Constr. rmsd 2.97164e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16405999 vol min/aver 0.347! load imb.: force 10.1% pme mesh/force 1.106 Step Time 16406000 32812.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32751e+03 2.45610e+04 1.81028e+04 2.04545e+02 3.46315e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57518e+04 -2.16403e+03 -2.58873e+05 6.02571e+02 -1.44023e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52560e+04 -8.87672e+04 5.38197e+05 2.95762e+02 -3.19893e+02 Constr. rmsd 3.02634e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16406999 vol min/aver 0.364! load imb.: force 11.8% pme mesh/force 1.106 Step Time 16407000 32814.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52991e+03 2.40600e+04 1.80911e+04 1.66740e+02 3.48890e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58239e+04 -2.59441e+03 -2.58050e+05 6.44315e+02 -1.43840e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55329e+04 -8.83069e+04 5.38274e+05 2.97244e+02 -3.09084e+02 Constr. rmsd 2.99809e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16407999 vol min/aver 0.358! load imb.: force 12.6% pme mesh/force 1.111 Step Time 16408000 32816.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54824e+03 2.41183e+04 1.80674e+04 1.68234e+02 3.52556e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60937e+04 -2.20303e+03 -2.58678e+05 6.28347e+02 -1.43731e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54857e+04 -8.82450e+04 5.38274e+05 2.96992e+02 1.52478e+02 Constr. rmsd 3.04872e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16408999 vol min/aver 0.356! load imb.: force 11.5% pme mesh/force 1.072 Step Time 16409000 32818.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47586e+03 2.40287e+04 1.81047e+04 1.65102e+02 3.44945e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57671e+04 -2.06340e+03 -2.58616e+05 6.12411e+02 -1.44076e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46966e+04 -8.93796e+04 5.38336e+05 2.92768e+02 -1.77252e+02 Constr. rmsd 2.95490e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16409999 vol min/aver 0.372! load imb.: force 10.2% pme mesh/force 1.078 Step Time 16410000 32820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39726e+03 2.42115e+04 1.80811e+04 1.94136e+02 3.49393e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58436e+04 -1.81776e+03 -2.59402e+05 6.22604e+02 -1.44376e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49556e+04 -8.94201e+04 5.38387e+05 2.94154e+02 -2.22548e+02 Constr. rmsd 2.98223e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16410999 vol min/aver 0.353! load imb.: force 11.7% pme mesh/force 1.099 Step Time 16411000 32822.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59306e+03 2.43372e+04 1.81173e+04 1.79052e+02 3.50350e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56465e+04 -2.69475e+03 -2.58692e+05 6.71736e+02 -1.44338e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53817e+04 -8.89564e+04 5.38521e+05 2.96435e+02 3.01066e+02 Constr. rmsd 2.96815e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16411999 vol min/aver 0.361! load imb.: force 12.0% pme mesh/force 1.086 Step Time 16412000 32824.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47530e+03 2.43118e+04 1.80017e+04 2.35809e+02 3.42850e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56555e+04 -2.01507e+03 -2.59223e+05 6.38417e+02 -1.44491e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53699e+04 -8.91208e+04 5.38597e+05 2.96372e+02 -3.41711e+02 Constr. rmsd 3.01861e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16412999 vol min/aver 0.357! load imb.: force 11.6% pme mesh/force 1.077 Step Time 16413000 32826.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42443e+03 2.41873e+04 1.80546e+04 1.51433e+02 3.51541e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54793e+04 -2.10174e+03 -2.58384e+05 6.59580e+02 -1.44014e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46909e+04 -8.93230e+04 5.38497e+05 2.92737e+02 1.35131e+02 Constr. rmsd 2.97739e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16413999 vol min/aver 0.356! load imb.: force 14.4% pme mesh/force 1.083 Step Time 16414000 32828.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51023e+03 2.41632e+04 1.79866e+04 1.95297e+02 3.34062e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56790e+04 -2.85116e+03 -2.57751e+05 6.81266e+02 -1.44046e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56956e+04 -8.83502e+04 5.38623e+05 2.98115e+02 -4.59758e+02 Constr. rmsd 3.11203e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16414999 vol min/aver 0.371! load imb.: force 11.0% pme mesh/force 1.119 Step Time 16415000 32830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70152e+03 2.43952e+04 1.82337e+04 2.11070e+02 3.43358e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59239e+04 -3.61334e+03 -2.57283e+05 6.50172e+02 -1.43347e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54236e+04 -8.79234e+04 5.38757e+05 2.96659e+02 -6.27486e+02 Constr. rmsd 2.94715e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16415999 vol min/aver 0.382! load imb.: force 13.6% pme mesh/force 1.061 Step Time 16416000 32832.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42124e+03 2.45718e+04 1.79771e+04 1.78238e+02 3.61178e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63017e+04 -1.97129e+03 -2.59370e+05 6.20934e+02 -1.43658e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63287e+04 -8.73297e+04 5.38840e+05 3.01504e+02 2.00777e+02 Constr. rmsd 3.03745e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16416999 vol min/aver 0.383! load imb.: force 13.0% pme mesh/force 1.106 Step Time 16417000 32834.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59828e+03 2.43725e+04 1.80400e+04 2.00368e+02 3.49030e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60750e+04 -2.35358e+03 -2.59024e+05 6.64516e+02 -1.43937e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49967e+04 -8.89403e+04 5.38884e+05 2.94374e+02 2.65442e+02 Constr. rmsd 3.12867e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16417999 vol min/aver 0.374! load imb.: force 8.8% pme mesh/force 1.105 Step Time 16418000 32836.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42678e+03 2.46011e+04 1.78826e+04 2.35907e+02 3.44696e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60304e+04 -2.56041e+03 -2.58858e+05 6.68134e+02 -1.44126e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44787e+04 -8.96475e+04 5.39021e+05 2.91601e+02 1.80096e+02 Constr. rmsd 2.96233e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16418999 vol min/aver 0.364! load imb.: force 27.0% pme mesh/force 0.999 Step Time 16419000 32838.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57546e+03 2.41497e+04 1.78548e+04 1.92903e+02 3.47386e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59269e+04 -2.13629e+03 -2.59541e+05 6.15612e+02 -1.44888e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51742e+04 -8.97140e+04 5.38924e+05 2.95324e+02 2.25828e+02 Constr. rmsd 3.01871e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16419999 vol min/aver 0.356! load imb.: force 10.9% pme mesh/force 1.059 Step Time 16420000 32840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57408e+03 2.38660e+04 1.78903e+04 1.69472e+02 3.53779e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59724e+04 -1.92431e+03 -2.59790e+05 6.43115e+02 -1.45061e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49692e+04 -9.00919e+04 5.39041e+05 2.94227e+02 -1.55047e+02 Constr. rmsd 2.98551e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16420999 vol min/aver 0.350! load imb.: force 12.1% pme mesh/force 1.070 Step Time 16421000 32842.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47320e+03 2.40165e+04 1.79615e+04 1.85491e+02 3.55237e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62359e+04 -1.52316e+03 -2.60421e+05 6.48189e+02 -1.44871e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47491e+04 -9.01219e+04 5.39030e+05 2.93048e+02 6.25832e+02 Constr. rmsd 2.88160e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16421999 vol min/aver 0.337! load imb.: force 11.6% pme mesh/force 1.071 Step Time 16422000 32844.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51702e+03 2.46442e+04 1.79268e+04 1.65545e+02 3.44958e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61876e+04 -2.60623e+03 -2.58959e+05 6.51818e+02 -1.44023e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50080e+04 -8.90150e+04 5.39095e+05 2.94435e+02 -4.78692e+02 Constr. rmsd 2.99329e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16422999 vol min/aver 0.328! load imb.: force 9.8% pme mesh/force 1.096 Step Time 16423000 32846.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60028e+03 2.44072e+04 1.79101e+04 2.08015e+02 3.51261e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59239e+04 -2.00404e+03 -2.59154e+05 6.34119e+02 -1.43962e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48647e+04 -8.90976e+04 5.39023e+05 2.93667e+02 -7.08344e+00 Constr. rmsd 2.93568e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16423999 vol min/aver 0.335! load imb.: force 15.4% pme mesh/force 1.074 Step Time 16424000 32848.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36363e+03 2.48908e+04 1.80220e+04 1.96313e+02 3.56421e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60428e+04 -2.60139e+03 -2.58442e+05 6.56115e+02 -1.43308e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50248e+04 -8.82831e+04 5.38975e+05 2.94524e+02 -3.93031e+01 Constr. rmsd 3.05596e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16424999 vol min/aver 0.357! load imb.: force 10.2% pme mesh/force 1.096 Step Time 16425000 32850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48503e+03 2.37663e+04 1.80882e+04 1.70356e+02 3.52292e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60854e+04 -1.95406e+03 -2.60013e+05 6.48394e+02 -1.45201e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51107e+04 -9.00898e+04 5.39093e+05 2.94984e+02 1.50089e+02 Constr. rmsd 2.87784e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16425999 vol min/aver 0.339! load imb.: force 13.0% pme mesh/force 1.027 Step Time 16426000 32852.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62144e+03 2.41710e+04 1.79983e+04 2.01681e+02 3.44512e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61325e+04 -2.72857e+03 -2.59260e+05 6.98155e+02 -1.44721e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52796e+04 -8.94410e+04 5.39146e+05 2.95888e+02 -1.15747e+01 Constr. rmsd 2.92258e-06 DD step 16426999 vol min/aver 0.342 load imb.: force 11.3% pme mesh/force 1.092 Step Time 16427000 32854.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43542e+03 2.43436e+04 1.81062e+04 1.76846e+02 3.41933e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62748e+04 -2.17655e+03 -2.59236e+05 6.16654e+02 -1.44040e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55293e+04 -8.85103e+04 5.39130e+05 2.97225e+02 5.79199e+01 Constr. rmsd 2.93136e-06 DD step 16427999 vol min/aver 0.355 load imb.: force 8.4% pme mesh/force 1.085 Step Time 16428000 32856.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44443e+03 2.45358e+04 1.80518e+04 1.89589e+02 3.50166e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63432e+04 -2.57927e+03 -2.58659e+05 6.58456e+02 -1.43513e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56126e+04 -8.79008e+04 5.39165e+05 2.97671e+02 -1.67186e+02 Constr. rmsd 3.10968e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16428999 vol min/aver 0.367! load imb.: force 8.2% pme mesh/force 1.121 Step Time 16429000 32858.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41381e+03 2.47994e+04 1.80223e+04 1.75621e+02 3.48774e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62552e+04 -2.51305e+03 -2.59241e+05 6.08121e+02 -1.43991e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53904e+04 -8.86011e+04 5.39166e+05 2.96481e+02 -3.43136e+02 Constr. rmsd 3.01821e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16429999 vol min/aver 0.356! load imb.: force 13.3% pme mesh/force 1.021 Step Time 16430000 32860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37692e+03 2.42958e+04 1.80985e+04 1.97256e+02 3.51107e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62017e+04 -2.02935e+03 -2.59186e+05 6.89884e+02 -1.43844e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50566e+04 -8.87875e+04 5.39168e+05 2.94695e+02 -1.63578e+02 Constr. rmsd 3.02661e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16430999 vol min/aver 0.364! load imb.: force 13.6% pme mesh/force 1.075 Step Time 16431000 32862.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52459e+03 2.45862e+04 1.79086e+04 1.98400e+02 3.63053e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62849e+04 -2.06524e+03 -2.59518e+05 5.99789e+02 -1.43850e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58989e+04 -8.79511e+04 5.39157e+05 2.99203e+02 1.93465e+02 Constr. rmsd 3.00523e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16431999 vol min/aver 0.367! load imb.: force 11.3% pme mesh/force 1.087 Step Time 16432000 32864.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55836e+03 2.48081e+04 1.80577e+04 1.81668e+02 3.48068e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61262e+04 -2.10332e+03 -2.58631e+05 6.08529e+02 -1.42913e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54208e+04 -8.74922e+04 5.39287e+05 2.96644e+02 3.52142e+01 Constr. rmsd 3.06381e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16432999 vol min/aver 0.362! load imb.: force 9.9% pme mesh/force 1.063 Step Time 16433000 32866.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60173e+03 2.45908e+04 1.80366e+04 2.21629e+02 3.40672e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59665e+04 -2.94039e+03 -2.58110e+05 5.77933e+02 -1.43648e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58800e+04 -8.77681e+04 5.39364e+05 2.99102e+02 1.04799e+02 Constr. rmsd 3.05470e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16433999 vol min/aver 0.360! load imb.: force 11.7% pme mesh/force 1.093 Step Time 16434000 32868.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56694e+03 2.44595e+04 1.79464e+04 2.10020e+02 3.48860e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60968e+04 -2.35381e+03 -2.58740e+05 6.10619e+02 -1.43715e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56977e+04 -8.80168e+04 5.39387e+05 2.98126e+02 1.71886e+02 Constr. rmsd 2.98217e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16434999 vol min/aver 0.374! load imb.: force 10.6% pme mesh/force 1.105 Step Time 16435000 32870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60845e+03 2.41625e+04 1.80277e+04 1.78054e+02 3.57181e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63628e+04 -2.00153e+03 -2.59455e+05 6.23928e+02 -1.43922e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49987e+04 -8.89229e+04 5.39494e+05 2.94385e+02 4.24394e+02 Constr. rmsd 2.98641e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16435999 vol min/aver 0.353! load imb.: force 10.2% pme mesh/force 1.055 Step Time 16436000 32872.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46981e+03 2.45784e+04 1.80351e+04 1.96468e+02 3.44373e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59460e+04 -2.28943e+03 -2.59215e+05 6.33524e+02 -1.44201e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52823e+04 -8.89189e+04 5.39478e+05 2.95902e+02 -1.38380e+02 Constr. rmsd 3.03608e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16436999 vol min/aver 0.359! load imb.: force 10.9% pme mesh/force 1.049 Step Time 16437000 32874.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39945e+03 2.43016e+04 1.80769e+04 2.28922e+02 3.40069e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62352e+04 -2.11712e+03 -2.59033e+05 5.84938e+02 -1.43922e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44051e+04 -8.95174e+04 5.39696e+05 2.91207e+02 9.15522e+01 Constr. rmsd 2.89129e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16437999 vol min/aver 0.338! load imb.: force 11.7% pme mesh/force 1.096 Step Time 16438000 32876.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63063e+03 2.43798e+04 1.78436e+04 1.88197e+02 3.38960e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62200e+04 -2.36794e+03 -2.59205e+05 6.48872e+02 -1.44272e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56696e+04 -8.86030e+04 5.39752e+05 2.97975e+02 1.65791e+02 Constr. rmsd 2.92954e-06 DD step 16438999 vol min/aver 0.340 load imb.: force 12.3% pme mesh/force 1.066 Step Time 16439000 32878.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36655e+03 2.44914e+04 1.79415e+04 1.65594e+02 3.46772e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60549e+04 -3.53463e+03 -2.57414e+05 6.33817e+02 -1.43828e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53427e+04 -8.84849e+04 5.39711e+05 2.96226e+02 -2.06307e+01 Constr. rmsd 2.96300e-06 DD step 16439999 vol min/aver 0.345 load imb.: force 8.3% pme mesh/force 1.088 Step Time 16440000 32880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59187e+03 2.44093e+04 1.78519e+04 1.65389e+02 3.48083e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63209e+04 -3.12680e+03 -2.58092e+05 6.10138e+02 -1.43788e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55148e+04 -8.82736e+04 5.39698e+05 2.97147e+02 1.33049e+02 Constr. rmsd 2.99715e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16440999 vol min/aver 0.352! load imb.: force 11.7% pme mesh/force 1.071 Step Time 16441000 32882.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71206e+03 2.42643e+04 1.79285e+04 1.81515e+02 3.46934e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62447e+04 -1.76078e+03 -2.60255e+05 6.15483e+02 -1.44600e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53089e+04 -8.92913e+04 5.39753e+05 2.96045e+02 1.98930e+02 Constr. rmsd 3.13741e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16441999 vol min/aver 0.332! load imb.: force 11.7% pme mesh/force 1.043 Step Time 16442000 32884.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43635e+03 2.43748e+04 1.80018e+04 1.86733e+02 3.46452e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61318e+04 -2.47849e+03 -2.58698e+05 5.74719e+02 -1.44006e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49284e+04 -8.90776e+04 5.39589e+05 2.94009e+02 2.17094e+02 Constr. rmsd 3.04690e-06 DD step 16442999 vol min/aver 0.369 load imb.: force 13.6% pme mesh/force 1.071 Step Time 16443000 32886.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50037e+03 2.41642e+04 1.78865e+04 1.90940e+02 3.37356e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61307e+04 -1.86159e+03 -2.60138e+05 6.24805e+02 -1.45128e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54426e+04 -8.96855e+04 5.39701e+05 2.96761e+02 3.60624e+02 Constr. rmsd 2.99505e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16443999 vol min/aver 0.353! load imb.: force 12.6% pme mesh/force 1.105 Step Time 16444000 32888.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52234e+03 2.41825e+04 1.82255e+04 1.93817e+02 3.59211e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62985e+04 -2.89410e+03 -2.58690e+05 6.15607e+02 -1.43954e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47769e+04 -8.91768e+04 5.39770e+05 2.93197e+02 -1.08958e+02 Constr. rmsd 2.98494e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16444999 vol min/aver 0.348! load imb.: force 8.3% pme mesh/force 1.141 Step Time 16445000 32890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60728e+03 2.39404e+04 1.81192e+04 1.92331e+02 3.44641e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62247e+04 -2.71601e+03 -2.58606e+05 6.21875e+02 -1.44169e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55412e+04 -8.86281e+04 5.39770e+05 2.97288e+02 5.06258e+01 Constr. rmsd 3.02547e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16445999 vol min/aver 0.342! load imb.: force 10.3% pme mesh/force 1.094 Step Time 16446000 32892.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56280e+03 2.43697e+04 1.81146e+04 1.77672e+02 3.33653e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62283e+04 -2.00830e+03 -2.59172e+05 6.41163e+02 -1.43749e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52028e+04 -8.85465e+04 5.39805e+05 2.95477e+02 2.47064e+02 Constr. rmsd 3.01529e-06 DD step 16446999 vol min/aver 0.356 load imb.: force 12.1% pme mesh/force 1.059 Step Time 16447000 32894.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49011e+03 2.40318e+04 1.80796e+04 1.81290e+02 3.39726e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62103e+04 -2.48980e+03 -2.59355e+05 6.41973e+02 -1.44812e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53159e+04 -8.94965e+04 5.39803e+05 2.96083e+02 -4.82560e+02 Constr. rmsd 3.00348e-06 DD step 16447999 vol min/aver 0.345 load imb.: force 12.7% pme mesh/force 1.126 Step Time 16448000 32896.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63272e+03 2.41248e+04 1.80486e+04 2.00721e+02 3.48949e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60421e+04 -2.93705e+03 -2.58268e+05 6.42221e+02 -1.44024e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56137e+04 -8.84106e+04 5.39887e+05 2.97677e+02 -7.27401e+02 Constr. rmsd 3.06430e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16448999 vol min/aver 0.350! load imb.: force 9.1% pme mesh/force 1.137 Step Time 16449000 32898.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53033e+03 2.39688e+04 1.80466e+04 1.91196e+02 3.53577e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59290e+04 -2.06242e+03 -2.58895e+05 6.69401e+02 -1.44087e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53044e+04 -8.87822e+04 5.39857e+05 2.96021e+02 3.31356e+02 Constr. rmsd 2.99836e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16449999 vol min/aver 0.366! load imb.: force 13.9% pme mesh/force 1.077 Step Time 16450000 32900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42269e+03 2.42656e+04 1.79234e+04 1.93226e+02 3.38062e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59128e+04 -2.20848e+03 -2.59312e+05 6.84753e+02 -1.44737e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51666e+04 -8.95705e+04 5.39909e+05 2.95283e+02 -5.77655e+02 Constr. rmsd 2.97677e-06 DD step 16450999 vol min/aver 0.346 load imb.: force 11.3% pme mesh/force 1.093 Step Time 16451000 32902.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52667e+03 2.44224e+04 1.80090e+04 1.51665e+02 3.46298e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61794e+04 -2.14197e+03 -2.58852e+05 6.04409e+02 -1.43637e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62147e+04 -8.74223e+04 5.39958e+05 3.00893e+02 7.23837e+02 Constr. rmsd 3.12585e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16451999 vol min/aver 0.362! load imb.: force 10.3% pme mesh/force 1.130 Step Time 16452000 32904.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53526e+03 2.42108e+04 1.79566e+04 2.01380e+02 3.52825e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60218e+04 -2.20160e+03 -2.58561e+05 6.24083e+02 -1.43684e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57535e+04 -8.79308e+04 5.39918e+05 2.98425e+02 7.95473e+01 Constr. rmsd 3.03413e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16452999 vol min/aver 0.363! load imb.: force 11.6% pme mesh/force 1.117 Step Time 16453000 32906.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39536e+03 2.47469e+04 1.78486e+04 2.01048e+02 3.35506e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63307e+04 -1.36682e+03 -2.60049e+05 6.41489e+02 -1.43897e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52426e+04 -8.86544e+04 5.40078e+05 2.95690e+02 1.04031e+02 Constr. rmsd 3.04080e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16453999 vol min/aver 0.349! load imb.: force 9.4% pme mesh/force 1.122 Step Time 16454000 32908.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63968e+03 2.44132e+04 1.80121e+04 1.84336e+02 3.43851e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62762e+04 -2.32093e+03 -2.58800e+05 6.35460e+02 -1.43522e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50925e+04 -8.84291e+04 5.40046e+05 2.94887e+02 -3.38312e+02 Constr. rmsd 2.96584e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16454999 vol min/aver 0.339! load imb.: force 10.7% pme mesh/force 1.115 Step Time 16455000 32910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53215e+03 2.44879e+04 1.80086e+04 1.87793e+02 3.46255e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60327e+04 -2.30947e+03 -2.58651e+05 6.28093e+02 -1.43620e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52266e+04 -8.83938e+04 5.40084e+05 2.95605e+02 -2.91834e+02 Constr. rmsd 2.95367e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16455999 vol min/aver 0.352! load imb.: force 10.3% pme mesh/force 1.114 Step Time 16456000 32912.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44532e+03 2.41826e+04 1.80477e+04 1.55259e+02 3.41388e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62958e+04 -2.16469e+03 -2.59237e+05 6.26792e+02 -1.44234e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55248e+04 -8.87096e+04 5.40126e+05 2.97201e+02 -3.24494e+02 Constr. rmsd 3.08407e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16456999 vol min/aver 0.351! load imb.: force 10.6% pme mesh/force 1.108 Step Time 16457000 32914.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56320e+03 2.42220e+04 1.81900e+04 1.73095e+02 3.42299e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61761e+04 -2.55378e+03 -2.58623e+05 5.95284e+02 -1.43834e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51125e+04 -8.87217e+04 5.40114e+05 2.94994e+02 -6.30611e+02 Constr. rmsd 2.93853e-06 DD step 16457999 vol min/aver 0.356 load imb.: force 13.4% pme mesh/force 1.099 Step Time 16458000 32916.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32349e+03 2.44789e+04 1.79760e+04 1.71673e+02 3.45238e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61042e+04 -2.43851e+03 -2.59105e+05 6.00446e+02 -1.44437e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56216e+04 -8.88153e+04 5.40201e+05 2.97719e+02 -3.39242e+02 Constr. rmsd 3.02308e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16458999 vol min/aver 0.356! load imb.: force 9.8% pme mesh/force 1.099 Step Time 16459000 32918.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34083e+03 2.42706e+04 1.79857e+04 1.96596e+02 3.40060e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62683e+04 -1.24498e+03 -2.60327e+05 6.22491e+02 -1.44487e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51523e+04 -8.93343e+04 5.40342e+05 2.95207e+02 -3.18727e+02 Constr. rmsd 3.04876e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16459999 vol min/aver 0.334! load imb.: force 15.4% pme mesh/force 1.091 Step Time 16460000 32920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30542e+03 2.39834e+04 1.78943e+04 1.75151e+02 3.52727e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59786e+04 -2.61911e+03 -2.58700e+05 6.01919e+02 -1.44853e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49971e+04 -8.98555e+04 5.40422e+05 2.94376e+02 3.95169e+02 Constr. rmsd 2.88658e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16460999 vol min/aver 0.331! load imb.: force 9.9% pme mesh/force 1.100 Step Time 16461000 32922.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51422e+03 2.46436e+04 1.80871e+04 2.12807e+02 3.45647e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60210e+04 -1.60743e+03 -2.59355e+05 6.43961e+02 -1.43383e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51597e+04 -8.82233e+04 5.40478e+05 2.95247e+02 7.30974e+01 Constr. rmsd 3.02620e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16461999 vol min/aver 0.339! load imb.: force 11.0% pme mesh/force 1.076 Step Time 16462000 32924.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50703e+03 2.41905e+04 1.80707e+04 1.72037e+02 3.60808e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63436e+04 -2.59512e+03 -2.58552e+05 6.59876e+02 -1.43595e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59470e+04 -8.76480e+04 5.40350e+05 2.99461e+02 -2.90090e+01 Constr. rmsd 3.03634e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16462999 vol min/aver 0.322! load imb.: force 11.2% pme mesh/force 1.081 Step Time 16463000 32926.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39489e+03 2.42495e+04 1.79813e+04 1.98576e+02 3.55406e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64103e+04 -1.98066e+03 -2.59326e+05 6.29667e+02 -1.43889e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52414e+04 -8.86471e+04 5.40345e+05 2.95684e+02 -7.59626e+01 Constr. rmsd 3.14615e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16463999 vol min/aver 0.333! load imb.: force 8.9% pme mesh/force 1.070 Step Time 16464000 32928.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51463e+03 2.43507e+04 1.78243e+04 1.73791e+02 3.44906e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61477e+04 -2.12028e+03 -2.59441e+05 6.14980e+02 -1.44486e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53694e+04 -8.91168e+04 5.40528e+05 2.96369e+02 -5.00458e+01 Constr. rmsd 3.11663e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16464999 vol min/aver 0.346! load imb.: force 12.3% pme mesh/force 1.105 Step Time 16465000 32930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.73490e+03 2.44624e+04 1.79449e+04 1.79787e+02 3.44655e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61015e+04 -1.66509e+03 -2.60422e+05 6.13285e+02 -1.44604e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52932e+04 -8.93103e+04 5.40647e+05 2.95961e+02 -2.23630e+02 Constr. rmsd 2.95513e-06 DD step 16465999 vol min/aver 0.308 load imb.: force 11.9% pme mesh/force 1.106 Step Time 16466000 32932.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53233e+03 2.43310e+04 1.80954e+04 1.40947e+02 3.55082e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63631e+04 -1.74846e+03 -2.59808e+05 5.87155e+02 -1.43955e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51786e+04 -8.87767e+04 5.40755e+05 2.95348e+02 5.88052e+01 Constr. rmsd 3.13689e-06 DD step 16466999 vol min/aver 0.319 load imb.: force 9.0% pme mesh/force 1.088 Step Time 16467000 32934.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54937e+03 2.43540e+04 1.80269e+04 1.94467e+02 3.43083e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61518e+04 -2.25569e+03 -2.59027e+05 6.21560e+02 -1.43953e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52767e+04 -8.86766e+04 5.40696e+05 2.95873e+02 -1.02574e+02 Constr. rmsd 2.98181e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16467999 vol min/aver 0.325! load imb.: force 10.6% pme mesh/force 1.118 Step Time 16468000 32936.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39175e+03 2.44000e+04 1.78180e+04 2.17957e+02 3.47015e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61709e+04 -2.47933e+03 -2.58920e+05 6.18563e+02 -1.44312e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51839e+04 -8.91281e+04 5.40838e+05 2.95376e+02 1.45384e+02 Constr. rmsd 3.01258e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16468999 vol min/aver 0.326! load imb.: force 12.2% pme mesh/force 1.033 Step Time 16469000 32938.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64137e+03 2.43782e+04 1.79347e+04 1.84093e+02 3.55084e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63549e+04 -1.95102e+03 -2.59718e+05 6.25598e+02 -1.44000e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56316e+04 -8.83680e+04 5.40966e+05 2.97772e+02 2.28897e+02 Constr. rmsd 3.03674e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16469999 vol min/aver 0.326! load imb.: force 10.0% pme mesh/force 1.066 Step Time 16470000 32940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.73820e+03 2.46309e+04 1.79445e+04 1.61314e+02 3.42629e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60899e+04 -2.49875e+03 -2.59195e+05 6.15515e+02 -1.44087e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47074e+04 -8.93796e+04 5.40956e+05 2.92825e+02 -3.91869e+02 Constr. rmsd 2.97376e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16470999 vol min/aver 0.345! load imb.: force 12.2% pme mesh/force 1.081 Step Time 16471000 32942.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.73007e+03 2.42462e+04 1.78835e+04 1.75557e+02 3.53639e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62157e+04 -2.03396e+03 -2.58906e+05 6.12265e+02 -1.43541e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58665e+04 -8.76742e+04 5.40776e+05 2.99029e+02 2.42818e+02 Constr. rmsd 3.05854e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16471999 vol min/aver 0.361! load imb.: force 11.8% pme mesh/force 1.099 Step Time 16472000 32944.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40160e+03 2.44437e+04 1.78621e+04 1.87656e+02 3.49382e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61820e+04 -1.91646e+03 -2.59778e+05 6.14450e+02 -1.44509e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55603e+04 -8.89484e+04 5.40860e+05 2.97391e+02 1.43488e+02 Constr. rmsd 3.08749e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16472999 vol min/aver 0.353! load imb.: force 18.9% pme mesh/force 0.999 Step Time 16473000 32946.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36532e+03 2.41360e+04 1.78956e+04 1.79883e+02 3.50985e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63727e+04 -1.98048e+03 -2.59781e+05 6.17373e+02 -1.44685e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53022e+04 -8.93828e+04 5.40922e+05 2.96009e+02 1.44594e+01 Constr. rmsd 2.88129e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16473999 vol min/aver 0.338! load imb.: force 10.0% pme mesh/force 1.063 Step Time 16474000 32948.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53098e+03 2.41755e+04 1.79024e+04 1.85167e+02 3.44442e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62308e+04 -1.95061e+03 -2.59501e+05 5.62042e+02 -1.44420e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54430e+04 -8.89772e+04 5.41064e+05 2.96763e+02 -8.27600e+01 Constr. rmsd 3.03176e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16474999 vol min/aver 0.347! load imb.: force 8.8% pme mesh/force 1.091 Step Time 16475000 32950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51047e+03 2.46517e+04 1.77947e+04 2.01353e+02 3.40636e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63689e+04 -1.98371e+03 -2.59847e+05 6.31452e+02 -1.44266e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53923e+04 -8.88734e+04 5.41064e+05 2.96491e+02 -1.70900e+02 Constr. rmsd 2.86239e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16475999 vol min/aver 0.334! load imb.: force 11.7% pme mesh/force 1.094 Step Time 16476000 32952.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39210e+03 2.43498e+04 1.80664e+04 1.64729e+02 3.54519e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64124e+04 -2.37673e+03 -2.59016e+05 5.99122e+02 -1.43863e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58089e+04 -8.80538e+04 5.41069e+05 2.98721e+02 3.45328e+02 Constr. rmsd 3.09379e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16476999 vol min/aver 0.349! load imb.: force 10.1% pme mesh/force 1.094 Step Time 16477000 32954.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30697e+03 2.44097e+04 1.79611e+04 2.08284e+02 3.40512e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61914e+04 -2.18241e+03 -2.58842e+05 5.97149e+02 -1.43945e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58057e+04 -8.81388e+04 5.41112e+05 2.98704e+02 3.00666e+02 Constr. rmsd 3.01583e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16477999 vol min/aver 0.342! load imb.: force 9.8% pme mesh/force 1.065 Step Time 16478000 32956.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53977e+03 2.43516e+04 1.80876e+04 1.77537e+02 3.56773e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60814e+04 -2.43632e+03 -2.58223e+05 6.34453e+02 -1.43219e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52401e+04 -8.79794e+04 5.41053e+05 2.95677e+02 1.44828e+02 Constr. rmsd 3.04467e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16478999 vol min/aver 0.371! load imb.: force 13.9% pme mesh/force 1.091 Step Time 16479000 32958.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28342e+03 2.43323e+04 1.78562e+04 1.75027e+02 3.53584e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61802e+04 -2.12930e+03 -2.59288e+05 6.22009e+02 -1.44432e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50595e+04 -8.93723e+04 5.41275e+05 2.94710e+02 6.51271e+02 Constr. rmsd 3.06277e-06 DD step 16479999 vol min/aver 0.347 load imb.: force 12.1% pme mesh/force 1.102 Step Time 16480000 32960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56445e+03 2.38142e+04 1.78942e+04 1.94482e+02 3.50046e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62205e+04 -2.73460e+03 -2.58913e+05 6.22405e+02 -1.44837e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53881e+04 -8.94485e+04 5.41295e+05 2.96469e+02 -2.91644e+02 Constr. rmsd 2.98840e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16480999 vol min/aver 0.345! load imb.: force 8.6% pme mesh/force 1.100 Step Time 16481000 32962.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50053e+03 2.43328e+04 1.79591e+04 1.99151e+02 3.42848e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61026e+04 -2.35759e+03 -2.58860e+05 6.31730e+02 -1.44063e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48165e+04 -8.92469e+04 5.41384e+05 2.93409e+02 -1.03666e+02 Constr. rmsd 3.02812e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16481999 vol min/aver 0.350! load imb.: force 10.6% pme mesh/force 1.083 Step Time 16482000 32964.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38929e+03 2.43218e+04 1.79088e+04 1.98207e+02 3.54921e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60388e+04 -2.49725e+03 -2.58459e+05 6.01717e+02 -1.43949e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50069e+04 -8.89419e+04 5.41295e+05 2.94428e+02 1.28241e+02 Constr. rmsd 2.95685e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16482999 vol min/aver 0.356! load imb.: force 9.9% pme mesh/force 1.069 Step Time 16483000 32966.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51120e+03 2.42076e+04 1.79992e+04 1.34568e+02 3.47677e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61772e+04 -2.19222e+03 -2.59297e+05 6.20505e+02 -1.44362e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57425e+04 -8.86200e+04 5.41316e+05 2.98366e+02 -3.98166e+00 Constr. rmsd 3.00736e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16483999 vol min/aver 0.352! load imb.: force 13.0% pme mesh/force 1.098 Step Time 16484000 32968.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50609e+03 2.40969e+04 1.79619e+04 2.09294e+02 3.54342e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63038e+04 -2.35392e+03 -2.58744e+05 6.38961e+02 -1.43838e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60819e+04 -8.77557e+04 5.41157e+05 3.00182e+02 -2.37331e+02 Constr. rmsd 3.19204e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16484999 vol min/aver 0.349! load imb.: force 11.8% pme mesh/force 1.098 Step Time 16485000 32970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44170e+03 2.46047e+04 1.79461e+04 1.57478e+02 3.48147e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60478e+04 -2.64056e+03 -2.58176e+05 6.28403e+02 -1.43509e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56658e+04 -8.78435e+04 5.41207e+05 2.97955e+02 -1.61694e+02 Constr. rmsd 3.12296e-06 DD step 16485999 vol min/aver 0.319 load imb.: force 8.2% pme mesh/force 1.109 Step Time 16486000 32972.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49254e+03 2.41141e+04 1.80401e+04 2.08107e+02 3.48785e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64956e+04 -2.44750e+03 -2.58959e+05 5.97493e+02 -1.43971e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57835e+04 -8.81871e+04 5.41205e+05 2.98585e+02 -5.34872e+02 Constr. rmsd 3.04161e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16486999 vol min/aver 0.323! load imb.: force 12.8% pme mesh/force 1.072 Step Time 16487000 32974.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31268e+03 2.47454e+04 1.79699e+04 1.99487e+02 3.44064e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62269e+04 -1.93110e+03 -2.59597e+05 5.97105e+02 -1.44036e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49469e+04 -8.90891e+04 5.41258e+05 2.94107e+02 -1.15700e+02 Constr. rmsd 3.01880e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16487999 vol min/aver 0.309! load imb.: force 10.5% pme mesh/force 1.127 Step Time 16488000 32976.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38341e+03 2.43523e+04 1.81719e+04 2.24276e+02 3.46020e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63213e+04 -2.43976e+03 -2.59447e+05 6.11760e+02 -1.44361e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50538e+04 -8.93076e+04 5.41393e+05 2.94680e+02 -6.61305e+01 Constr. rmsd 3.02698e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16488999 vol min/aver 0.326! load imb.: force 11.7% pme mesh/force 1.067 Step Time 16489000 32978.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43606e+03 2.42613e+04 1.78138e+04 2.05536e+02 3.48561e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62068e+04 -1.81699e+03 -2.59726e+05 6.29447e+02 -1.44504e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46240e+04 -8.98802e+04 5.41306e+05 2.92379e+02 2.32050e+01 Constr. rmsd 2.91320e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16489999 vol min/aver 0.318! load imb.: force 9.9% pme mesh/force 1.078 Step Time 16490000 32980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48552e+03 2.40279e+04 1.77481e+04 1.77901e+02 3.49686e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64528e+04 -7.38280e+02 -2.60975e+05 6.13482e+02 -1.44711e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46045e+04 -9.01066e+04 5.41479e+05 2.92274e+02 4.36029e+02 Constr. rmsd 2.95894e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16490999 vol min/aver 0.333! load imb.: force 10.6% pme mesh/force 1.102 Step Time 16491000 32982.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56606e+03 2.42383e+04 1.81536e+04 1.80260e+02 3.62028e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62799e+04 -2.19521e+03 -2.59675e+05 6.22745e+02 -1.44209e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51590e+04 -8.90502e+04 5.41701e+05 2.95242e+02 5.77532e+02 Constr. rmsd 2.85929e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16491999 vol min/aver 0.348! load imb.: force 9.7% pme mesh/force 1.085 Step Time 16492000 32984.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39243e+03 2.43204e+04 1.78017e+04 1.97097e+02 3.47234e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63325e+04 -2.31380e+03 -2.59556e+05 5.96750e+02 -1.44757e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49924e+04 -8.97642e+04 5.41798e+05 2.94351e+02 4.68828e+02 Constr. rmsd 3.10373e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16492999 vol min/aver 0.361! load imb.: force 9.9% pme mesh/force 1.060 Step Time 16493000 32986.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22326e+03 2.43410e+04 1.80363e+04 1.74740e+02 3.55322e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63420e+04 -1.91534e+03 -2.59643e+05 6.10920e+02 -1.44277e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55894e+04 -8.86877e+04 5.41620e+05 2.97546e+02 1.61831e+02 Constr. rmsd 2.91076e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16493999 vol min/aver 0.363! load imb.: force 7.7% pme mesh/force 1.087 Step Time 16494000 32988.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56698e+03 2.41835e+04 1.79995e+04 2.32222e+02 3.62003e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63789e+04 -2.02448e+03 -2.59514e+05 5.96834e+02 -1.43961e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53335e+04 -8.86271e+04 5.41676e+05 2.96177e+02 2.01172e+02 Constr. rmsd 2.94492e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16494999 vol min/aver 0.348! load imb.: force 10.4% pme mesh/force 1.133 Step Time 16495000 32990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46216e+03 2.40497e+04 1.79600e+04 2.05836e+02 3.50740e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62644e+04 -2.09852e+03 -2.59401e+05 5.86585e+02 -1.44464e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54629e+04 -8.90008e+04 5.41735e+05 2.96869e+02 3.48924e+02 Constr. rmsd 2.98866e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16495999 vol min/aver 0.338! load imb.: force 9.9% pme mesh/force 1.110 Step Time 16496000 32992.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37971e+03 2.43201e+04 1.79730e+04 1.97027e+02 3.44156e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62885e+04 -2.32842e+03 -2.59424e+05 6.16175e+02 -1.44536e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51842e+04 -8.93517e+04 5.41602e+05 2.95378e+02 -2.29607e+02 Constr. rmsd 2.92879e-06 DD step 16496999 vol min/aver 0.334 load imb.: force 11.9% pme mesh/force 1.091 Step Time 16497000 32994.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46567e+03 2.36771e+04 1.79308e+04 2.00292e+02 3.50190e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65322e+04 -1.75913e+03 -2.60299e+05 6.48135e+02 -1.45102e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51816e+04 -8.99208e+04 5.41689e+05 2.95364e+02 -1.62699e+02 Constr. rmsd 3.00913e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16497999 vol min/aver 0.347! load imb.: force 12.0% pme mesh/force 1.115 Step Time 16498000 32996.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46516e+03 2.43771e+04 1.79691e+04 1.91100e+02 3.46370e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60716e+04 -1.86491e+03 -2.59653e+05 6.39205e+02 -1.44341e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55273e+04 -8.88138e+04 5.41820e+05 2.97214e+02 -2.70692e+02 Constr. rmsd 2.99344e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16498999 vol min/aver 0.363! load imb.: force 9.0% pme mesh/force 1.136 Step Time 16499000 32998.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43844e+03 2.47245e+04 1.80684e+04 1.94889e+02 3.48028e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63292e+04 -2.30225e+03 -2.59004e+05 6.21039e+02 -1.43449e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54756e+04 -8.79736e+04 5.41984e+05 2.96938e+02 4.20173e+02 Constr. rmsd 2.86613e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16499999 vol min/aver 0.352! load imb.: force 14.4% pme mesh/force 1.103 Step Time 16500000 33000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50355e+03 2.42546e+04 1.79175e+04 1.59423e+02 3.45536e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62352e+04 -2.53210e+03 -2.58874e+05 6.44899e+02 -1.44236e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58200e+04 -8.84161e+04 5.42019e+05 2.98781e+02 -1.30540e+02 Constr. rmsd 3.04280e-06 DD step 16500999 vol min/aver 0.343 load imb.: force 6.9% pme mesh/force 1.134 Step Time 16501000 33002.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40808e+03 2.45943e+04 1.78402e+04 2.24835e+02 3.50211e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62531e+04 -2.91247e+03 -2.58380e+05 6.00905e+02 -1.43869e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58498e+04 -8.80189e+04 5.42047e+05 2.98940e+02 -3.35000e+02 Constr. rmsd 3.04525e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16501999 vol min/aver 0.360! load imb.: force 9.8% pme mesh/force 1.072 Step Time 16502000 33004.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65397e+03 2.43460e+04 1.78663e+04 1.57152e+02 3.37753e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62996e+04 -2.16979e+03 -2.59255e+05 6.19452e+02 -1.44105e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51906e+04 -8.89144e+04 5.41894e+05 2.95412e+02 -2.51955e+02 Constr. rmsd 3.05867e-06 DD step 16502999 vol min/aver 0.355 load imb.: force 7.5% pme mesh/force 1.132 Step Time 16503000 33006.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46658e+03 2.41598e+04 1.79354e+04 1.57654e+02 3.45213e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63989e+04 -2.41869e+03 -2.59902e+05 6.16630e+02 -1.45134e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48178e+04 -9.03161e+04 5.41972e+05 2.93416e+02 -8.72063e+01 Constr. rmsd 2.99623e-06 DD step 16503999 vol min/aver 0.346 load imb.: force 12.8% pme mesh/force 1.067 Step Time 16504000 33008.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34753e+03 2.44407e+04 1.78826e+04 1.99833e+02 3.43284e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62988e+04 -2.55129e+03 -2.59093e+05 6.06315e+02 -1.44435e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53427e+04 -8.90927e+04 5.42111e+05 2.96226e+02 -1.60490e+01 Constr. rmsd 3.01435e-06 DD step 16504999 vol min/aver 0.347 load imb.: force 13.1% pme mesh/force 1.096 Step Time 16505000 33010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52422e+03 2.43701e+04 1.78541e+04 2.05384e+02 3.54943e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62680e+04 -2.30572e+03 -2.59320e+05 6.32656e+02 -1.44222e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57004e+04 -8.85218e+04 5.41994e+05 2.98140e+02 2.49940e+00 Constr. rmsd 3.00227e-06 DD step 16505999 vol min/aver 0.337 load imb.: force 10.5% pme mesh/force 1.096 Step Time 16506000 33012.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46147e+03 2.44657e+04 1.77834e+04 2.05266e+02 3.36820e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65288e+04 -2.24826e+03 -2.59218e+05 6.21823e+02 -1.44032e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53837e+04 -8.86484e+04 5.41991e+05 2.96445e+02 -5.92628e+02 Constr. rmsd 3.05051e-06 DD step 16506999 vol min/aver 0.321 load imb.: force 10.4% pme mesh/force 1.093 Step Time 16507000 33014.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45131e+03 2.44971e+04 1.81143e+04 1.72806e+02 3.56662e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61702e+04 -1.89657e+03 -2.58787e+05 6.40635e+02 -1.43070e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55969e+04 -8.74734e+04 5.42021e+05 2.97587e+02 1.09843e+02 Constr. rmsd 3.10026e-06 DD step 16507999 vol min/aver 0.323 load imb.: force 10.8% pme mesh/force 1.084 Step Time 16508000 33016.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41405e+03 2.43197e+04 1.79474e+04 1.86869e+02 3.53825e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64750e+04 -2.79937e+03 -2.58223e+05 6.47792e+02 -1.43493e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51575e+04 -8.83357e+04 5.42038e+05 2.95235e+02 -2.26676e+01 Constr. rmsd 2.92074e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16508999 vol min/aver 0.334! load imb.: force 11.8% pme mesh/force 1.145 Step Time 16509000 33018.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34423e+03 2.37869e+04 1.78561e+04 1.57559e+02 3.47113e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62596e+04 -2.24448e+03 -2.59443e+05 6.67833e+02 -1.45144e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50568e+04 -9.00875e+04 5.42165e+05 2.94696e+02 -1.83656e+02 Constr. rmsd 3.15906e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16509999 vol min/aver 0.355! load imb.: force 9.3% pme mesh/force 1.097 Step Time 16510000 33020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63883e+03 2.40194e+04 1.79308e+04 1.75890e+02 3.52795e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64253e+04 -2.62138e+03 -2.58875e+05 5.91122e+02 -1.44187e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53412e+04 -8.88455e+04 5.42352e+05 2.96218e+02 -5.49233e+02 Constr. rmsd 2.97131e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16510999 vol min/aver 0.354! load imb.: force 11.4% pme mesh/force 1.077 Step Time 16511000 33022.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40725e+03 2.42563e+04 1.78949e+04 1.69394e+02 3.50342e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63120e+04 -1.85269e+03 -2.59855e+05 6.32018e+02 -1.44532e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48232e+04 -8.97090e+04 5.42424e+05 2.93445e+02 1.27952e+02 Constr. rmsd 2.98343e-06 DD step 16511999 vol min/aver 0.350 load imb.: force 7.7% pme mesh/force 1.094 Step Time 16512000 33024.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66887e+03 2.43946e+04 1.80464e+04 1.78733e+02 3.53783e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63573e+04 -1.91952e+03 -2.59755e+05 6.26091e+02 -1.43865e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48760e+04 -8.89886e+04 5.42506e+05 2.93728e+02 4.41062e+02 Constr. rmsd 2.88535e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16512999 vol min/aver 0.336! load imb.: force 11.2% pme mesh/force 1.061 Step Time 16513000 33026.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48251e+03 2.43971e+04 1.80927e+04 2.04843e+02 3.52626e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62513e+04 -1.91416e+03 -2.59815e+05 6.05848e+02 -1.44168e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48398e+04 -8.93285e+04 5.42486e+05 2.93534e+02 2.02755e+02 Constr. rmsd 2.85436e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16513999 vol min/aver 0.349! load imb.: force 10.5% pme mesh/force 1.091 Step Time 16514000 33028.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45321e+03 2.43243e+04 1.77679e+04 1.64246e+02 3.37547e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60919e+04 -2.47074e+03 -2.59674e+05 6.29080e+02 -1.45338e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56198e+04 -8.97186e+04 5.42412e+05 2.97709e+02 -4.50620e+02 Constr. rmsd 3.02919e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16514999 vol min/aver 0.347! load imb.: force 10.3% pme mesh/force 1.130 Step Time 16515000 33030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33730e+03 2.45269e+04 1.80284e+04 1.68939e+02 3.51121e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61007e+04 -1.68664e+03 -2.59528e+05 6.32204e+02 -1.43909e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43882e+04 -8.95209e+04 5.42474e+05 2.91117e+02 4.63339e+02 Constr. rmsd 2.86981e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16515999 vol min/aver 0.350! load imb.: force 12.1% pme mesh/force 1.117 Step Time 16516000 33032.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51921e+03 2.44471e+04 1.78643e+04 1.63550e+02 3.38216e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60811e+04 -2.22362e+03 -2.59543e+05 6.37663e+02 -1.44671e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52132e+04 -8.94578e+04 5.42541e+05 2.95533e+02 1.37963e+02 Constr. rmsd 2.91715e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16516999 vol min/aver 0.337! load imb.: force 12.5% pme mesh/force 1.076 Step Time 16517000 33034.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53812e+03 2.44034e+04 1.81141e+04 1.63739e+02 3.42780e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60024e+04 -2.34299e+03 -2.58838e+05 6.29437e+02 -1.43902e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55085e+04 -8.83937e+04 5.42466e+05 2.97113e+02 -2.75243e+02 Constr. rmsd 2.94892e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16517999 vol min/aver 0.326! load imb.: force 11.6% pme mesh/force 1.096 Step Time 16518000 33036.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59252e+03 2.44302e+04 1.81450e+04 2.30529e+02 3.53382e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59319e+04 -2.82736e+03 -2.58175e+05 6.64868e+02 -1.43474e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56073e+04 -8.78665e+04 5.42463e+05 2.97642e+02 -3.67079e+02 Constr. rmsd 2.99233e-06 DD step 16518999 vol min/aver 0.331 load imb.: force 9.6% pme mesh/force 1.119 Step Time 16519000 33038.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48611e+03 2.40520e+04 1.82290e+04 1.57073e+02 3.53640e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59904e+04 -2.54514e+03 -2.58171e+05 6.40974e+02 -1.43624e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49288e+04 -8.86953e+04 5.42404e+05 2.94010e+02 5.34260e+02 Constr. rmsd 3.00044e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16519999 vol min/aver 0.341! load imb.: force 7.7% pme mesh/force 1.102 Step Time 16520000 33040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55468e+03 2.40236e+04 1.80831e+04 1.88496e+02 3.48534e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58012e+04 -1.73265e+03 -2.59371e+05 6.43764e+02 -1.44324e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57802e+04 -8.85435e+04 5.42501e+05 2.98568e+02 -1.25200e+02 Constr. rmsd 2.97714e-06 DD step 16520999 vol min/aver 0.346 load imb.: force 7.6% pme mesh/force 1.145 Step Time 16521000 33042.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54586e+03 2.44175e+04 1.79323e+04 2.02020e+02 3.35984e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58847e+04 -1.49139e+03 -2.59659e+05 6.51608e+02 -1.44157e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55604e+04 -8.85964e+04 5.42499e+05 2.97391e+02 -7.34014e+01 Constr. rmsd 2.97163e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16521999 vol min/aver 0.335! load imb.: force 11.7% pme mesh/force 1.122 Step Time 16522000 33044.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57640e+03 2.40540e+04 1.80981e+04 1.78883e+02 3.54637e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59706e+04 -2.38998e+03 -2.58288e+05 6.13100e+02 -1.43641e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56207e+04 -8.80203e+04 5.42626e+05 2.97714e+02 -2.60725e+02 Constr. rmsd 2.98690e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16522999 vol min/aver 0.326! load imb.: force 12.4% pme mesh/force 1.048 Step Time 16523000 33046.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52407e+03 2.41094e+04 1.81807e+04 1.76274e+02 3.45355e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56424e+04 -2.07339e+03 -2.58852e+05 6.47550e+02 -1.44191e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53026e+04 -8.88884e+04 5.42754e+05 2.96012e+02 -4.02771e+02 Constr. rmsd 2.99327e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16523999 vol min/aver 0.330! load imb.: force 8.1% pme mesh/force 1.111 Step Time 16524000 33048.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24175e+03 2.44855e+04 1.80712e+04 1.99891e+02 3.50466e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59947e+04 -1.98509e+03 -2.59710e+05 5.98667e+02 -1.44599e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51316e+04 -8.94670e+04 5.42894e+05 2.95096e+02 3.86281e+02 Constr. rmsd 2.94713e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16524999 vol min/aver 0.314! load imb.: force 9.8% pme mesh/force 1.082 Step Time 16525000 33050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37468e+03 2.46261e+04 1.79881e+04 2.24865e+02 3.49271e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59376e+04 -2.00485e+03 -2.58803e+05 6.19376e+02 -1.43545e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53267e+04 -8.82181e+04 5.42889e+05 2.96140e+02 1.56358e+02 Constr. rmsd 2.97145e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16525999 vol min/aver 0.323! load imb.: force 8.7% pme mesh/force 1.101 Step Time 16526000 33052.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57465e+03 2.39152e+04 1.79964e+04 1.96405e+02 3.39398e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59585e+04 -2.22531e+03 -2.58969e+05 6.25181e+02 -1.44534e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54739e+04 -8.90601e+04 5.42747e+05 2.96928e+02 2.87121e+02 Constr. rmsd 2.92786e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16526999 vol min/aver 0.311! load imb.: force 9.3% pme mesh/force 1.153 Step Time 16527000 33054.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54396e+03 2.42116e+04 1.80985e+04 2.06577e+02 3.52054e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59682e+04 -3.25660e+03 -2.57866e+05 5.96059e+02 -1.43978e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44170e+04 -8.95606e+04 5.42991e+05 2.91271e+02 -5.60572e+02 Constr. rmsd 2.81500e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16527999 vol min/aver 0.301! load imb.: force 12.9% pme mesh/force 1.066 Step Time 16528000 33056.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48000e+03 2.43392e+04 1.79371e+04 1.99626e+02 3.58246e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63329e+04 -1.33025e+03 -2.59819e+05 6.16709e+02 -1.43662e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56916e+04 -8.79699e+04 5.42821e+05 2.98094e+02 7.00398e+02 Constr. rmsd 3.03681e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16528999 vol min/aver 0.310! load imb.: force 10.3% pme mesh/force 1.078 Step Time 16529000 33058.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51545e+03 2.43330e+04 1.81458e+04 2.08491e+02 3.49286e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61545e+04 -2.14856e+03 -2.58850e+05 6.04637e+02 -1.43544e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51638e+04 -8.83800e+04 5.42925e+05 2.95268e+02 -2.09020e+02 Constr. rmsd 3.19535e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16529999 vol min/aver 0.325! load imb.: force 10.9% pme mesh/force 1.083 Step Time 16530000 33060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57355e+03 2.44534e+04 1.79525e+04 2.19979e+02 3.39473e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62404e+04 -2.21222e+03 -2.59172e+05 5.92543e+02 -1.43957e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60875e+04 -8.78694e+04 5.42904e+05 3.00212e+02 -3.15568e+02 Constr. rmsd 2.99382e-06 DD step 16530999 vol min/aver 0.346 load imb.: force 10.9% pme mesh/force 1.090 Step Time 16531000 33062.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41644e+03 2.44878e+04 1.79993e+04 1.82754e+02 3.64017e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63758e+04 -2.65479e+03 -2.58762e+05 6.39214e+02 -1.43675e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46530e+04 -8.90221e+04 5.42935e+05 2.92534e+02 1.68364e+02 Constr. rmsd 3.06361e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16531999 vol min/aver 0.354! load imb.: force 9.7% pme mesh/force 1.093 Step Time 16532000 33064.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41242e+03 2.45151e+04 1.80519e+04 2.03148e+02 3.43443e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63182e+04 -1.62080e+03 -2.59514e+05 6.20643e+02 -1.43579e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47465e+04 -8.88322e+04 5.42947e+05 2.93035e+02 2.41179e+02 Constr. rmsd 2.99957e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16532999 vol min/aver 0.349! load imb.: force 19.1% pme mesh/force 1.088 Step Time 16533000 33066.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52164e+03 2.45820e+04 1.78343e+04 1.84259e+02 3.52107e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62929e+04 -1.41135e+03 -2.59851e+05 6.72005e+02 -1.43654e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48006e+04 -8.88534e+04 5.43060e+05 2.93324e+02 9.68621e+01 Constr. rmsd 2.88953e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16533999 vol min/aver 0.345! load imb.: force 11.6% pme mesh/force 1.088 Step Time 16534000 33068.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58926e+03 2.43362e+04 1.80666e+04 1.87388e+02 3.55218e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62254e+04 -1.66376e+03 -2.59280e+05 6.71923e+02 -1.43314e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59912e+04 -8.73232e+04 5.42928e+05 2.99697e+02 5.58533e+02 Constr. rmsd 3.13009e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16534999 vol min/aver 0.350! load imb.: force 10.5% pme mesh/force 1.103 Step Time 16535000 33070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43393e+03 2.43787e+04 1.79567e+04 1.95923e+02 3.46758e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59552e+04 -1.79266e+03 -2.59089e+05 5.80753e+02 -1.43913e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51521e+04 -8.87609e+04 5.42982e+05 2.95206e+02 1.65329e+02 Constr. rmsd 3.00843e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16535999 vol min/aver 0.361! load imb.: force 12.7% pme mesh/force 1.099 Step Time 16536000 33072.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50462e+03 2.43064e+04 1.79854e+04 2.23098e+02 3.40044e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61170e+04 -1.54902e+03 -2.60212e+05 6.23801e+02 -1.44600e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50987e+04 -8.95013e+04 5.43026e+05 2.94920e+02 8.33794e+01 Constr. rmsd 2.97886e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16536999 vol min/aver 0.348! load imb.: force 11.6% pme mesh/force 1.113 Step Time 16537000 33074.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34030e+03 2.46809e+04 1.82387e+04 1.82097e+02 3.45132e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60050e+04 -2.91672e+03 -2.58412e+05 6.13332e+02 -1.43817e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48122e+04 -8.90047e+04 5.43055e+05 2.93387e+02 -4.90634e+02 Constr. rmsd 2.76368e-06 DD step 16537999 vol min/aver 0.344 load imb.: force 9.7% pme mesh/force 1.101 Step Time 16538000 33076.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25621e+03 2.42270e+04 1.80198e+04 1.72240e+02 3.52216e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62352e+04 -1.92835e+03 -2.59260e+05 6.51010e+02 -1.44105e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59023e+04 -8.82022e+04 5.43099e+05 2.99221e+02 3.87241e+02 Constr. rmsd 2.99876e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16538999 vol min/aver 0.333! load imb.: force 11.2% pme mesh/force 1.100 Step Time 16539000 33078.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44258e+03 2.45661e+04 1.80732e+04 1.48737e+02 3.36100e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58213e+04 -1.89272e+03 -2.59034e+05 6.10177e+02 -1.43903e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54676e+04 -8.84356e+04 5.43287e+05 2.96894e+02 -4.38247e+02 Constr. rmsd 2.95841e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16539999 vol min/aver 0.338! load imb.: force 13.4% pme mesh/force 1.114 Step Time 16540000 33080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49254e+03 2.41138e+04 1.81200e+04 1.88682e+02 3.52385e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63033e+04 -2.43980e+03 -2.58899e+05 6.64364e+02 -1.43932e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50438e+04 -8.88886e+04 5.43157e+05 2.94626e+02 -5.95031e+01 Constr. rmsd 2.92995e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16540999 vol min/aver 0.345! load imb.: force 11.3% pme mesh/force 1.088 Step Time 16541000 33082.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50314e+03 2.45460e+04 1.81546e+04 2.04303e+02 3.51054e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61931e+04 -2.22321e+03 -2.58584e+05 6.12649e+02 -1.43083e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52737e+04 -8.78095e+04 5.43111e+05 2.95857e+02 -2.26627e+02 Constr. rmsd 3.08774e-06 DD step 16541999 vol min/aver 0.325 load imb.: force 13.1% pme mesh/force 1.139 Step Time 16542000 33084.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58250e+03 2.44099e+04 1.80224e+04 1.85525e+02 3.51645e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62328e+04 -1.81050e+03 -2.59602e+05 6.46327e+02 -1.43817e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57623e+04 -8.80544e+04 5.43213e+05 2.98472e+02 2.06853e+00 Constr. rmsd 3.15256e-06 DD step 16542999 vol min/aver 0.320 load imb.: force 11.4% pme mesh/force 1.127 Step Time 16543000 33086.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72689e+03 2.41874e+04 1.80349e+04 2.25760e+02 3.46686e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61693e+04 -1.95786e+03 -2.59692e+05 6.29270e+02 -1.44210e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53004e+04 -8.89093e+04 5.43291e+05 2.96000e+02 -2.14905e+02 Constr. rmsd 2.96133e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16543999 vol min/aver 0.335! load imb.: force 10.4% pme mesh/force 1.072 Step Time 16544000 33088.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51137e+03 2.41195e+04 1.80178e+04 2.31404e+02 3.51042e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63604e+04 -2.71055e+03 -2.58504e+05 6.27488e+02 -1.43836e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53907e+04 -8.84450e+04 5.43378e+05 2.96483e+02 -1.53583e+02 Constr. rmsd 3.12515e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16544999 vol min/aver 0.338! load imb.: force 12.6% pme mesh/force 1.053 Step Time 16545000 33090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56930e+03 2.49376e+04 1.82216e+04 1.97529e+02 3.36109e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60599e+04 -2.07975e+03 -2.58987e+05 6.15674e+02 -1.43104e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54922e+04 -8.76115e+04 5.43518e+05 2.97026e+02 1.48005e+02 Constr. rmsd 3.01195e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16545999 vol min/aver 0.359! load imb.: force 11.1% pme mesh/force 1.077 Step Time 16546000 33092.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34741e+03 2.45570e+04 1.81529e+04 1.85560e+02 3.44300e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62557e+04 -2.22966e+03 -2.59246e+05 6.15004e+02 -1.43919e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61194e+04 -8.77998e+04 5.43633e+05 3.00383e+02 1.11604e+02 Constr. rmsd 2.98642e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16546999 vol min/aver 0.330! load imb.: force 9.7% pme mesh/force 1.110 Step Time 16547000 33094.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53766e+03 2.44056e+04 1.80457e+04 2.21788e+02 3.39202e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58493e+04 -2.13635e+03 -2.58551e+05 6.22554e+02 -1.43613e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48454e+04 -8.87674e+04 5.43462e+05 2.93564e+02 -3.16667e+02 Constr. rmsd 2.92989e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16547999 vol min/aver 0.315! load imb.: force 10.2% pme mesh/force 1.113 Step Time 16548000 33096.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52858e+03 2.43196e+04 1.81100e+04 2.04711e+02 3.54575e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62934e+04 -1.56337e+03 -2.59913e+05 6.35117e+02 -1.43839e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51928e+04 -8.86465e+04 5.43531e+05 2.95423e+02 2.35239e+02 Constr. rmsd 2.91462e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16548999 vol min/aver 0.304! load imb.: force 13.3% pme mesh/force 1.093 Step Time 16549000 33098.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39785e+03 2.46531e+04 1.80686e+04 2.24874e+02 3.49123e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60661e+04 -2.32355e+03 -2.58114e+05 6.40101e+02 -1.42896e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61931e+04 -8.67030e+04 5.43598e+05 3.00777e+02 2.66668e+02 Constr. rmsd 3.12355e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16549999 vol min/aver 0.313! load imb.: force 11.7% pme mesh/force 1.063 Step Time 16550000 33100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56414e+03 2.42044e+04 1.77422e+04 1.94642e+02 3.40424e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62437e+04 -1.97237e+03 -2.58888e+05 6.34824e+02 -1.43872e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52234e+04 -8.86489e+04 5.43639e+05 2.95587e+02 2.17332e+01 Constr. rmsd 2.98267e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16550999 vol min/aver 0.332! load imb.: force 14.4% pme mesh/force 1.073 Step Time 16551000 33102.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40429e+03 2.42587e+04 1.78718e+04 1.82772e+02 3.37429e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59684e+04 -2.43096e+03 -2.58361e+05 6.06529e+02 -1.44126e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56664e+04 -8.84592e+04 5.43788e+05 2.97959e+02 3.39693e+02 Constr. rmsd 2.92347e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16551999 vol min/aver 0.353! load imb.: force 12.7% pme mesh/force 1.101 Step Time 16552000 33104.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44185e+03 2.39872e+04 1.79485e+04 2.08667e+02 3.48483e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60860e+04 -1.95342e+03 -2.59054e+05 5.99193e+02 -1.44252e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55578e+04 -8.86938e+04 5.43541e+05 2.97377e+02 4.59740e+02 Constr. rmsd 3.08796e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16552999 vol min/aver 0.362! load imb.: force 9.3% pme mesh/force 1.128 Step Time 16553000 33106.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58409e+03 2.43123e+04 1.77961e+04 1.78267e+02 3.38718e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61352e+04 -2.47454e+03 -2.58667e+05 6.14599e+02 -1.44134e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55326e+04 -8.86010e+04 5.43740e+05 2.97243e+02 2.61492e+01 Constr. rmsd 2.97573e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16553999 vol min/aver 0.349! load imb.: force 9.7% pme mesh/force 1.093 Step Time 16554000 33108.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61413e+03 2.41687e+04 1.80971e+04 2.00260e+02 3.38149e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57061e+04 -2.27266e+03 -2.58560e+05 6.36796e+02 -1.44028e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56636e+04 -8.83649e+04 5.43806e+05 2.97943e+02 -3.02149e+02 Constr. rmsd 3.04241e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16554999 vol min/aver 0.362! load imb.: force 9.1% pme mesh/force 1.071 Step Time 16555000 33110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61825e+03 2.43534e+04 1.80512e+04 1.67625e+02 3.50078e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61126e+04 -2.57641e+03 -2.58330e+05 6.14165e+02 -1.43489e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57468e+04 -8.77420e+04 5.43694e+05 2.98389e+02 -2.90172e+02 Constr. rmsd 3.00807e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16555999 vol min/aver 0.331! load imb.: force 12.7% pme mesh/force 1.095 Step Time 16556000 33112.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63158e+03 2.43764e+04 1.79050e+04 1.96670e+02 3.48152e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62231e+04 -2.37368e+03 -2.58700e+05 6.64354e+02 -1.43595e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57721e+04 -8.78227e+04 5.43690e+05 2.98524e+02 -2.80716e+02 Constr. rmsd 3.17487e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16556999 vol min/aver 0.350! load imb.: force 12.7% pme mesh/force 1.099 Step Time 16557000 33114.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36446e+03 2.43112e+04 1.79987e+04 1.59014e+02 3.47441e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63018e+04 -1.88744e+03 -2.59051e+05 6.31638e+02 -1.43697e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48198e+04 -8.88773e+04 5.43874e+05 2.93427e+02 -1.01696e+02 Constr. rmsd 3.19201e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16557999 vol min/aver 0.364! load imb.: force 10.7% pme mesh/force 1.081 Step Time 16558000 33116.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48888e+03 2.46541e+04 1.78885e+04 2.23884e+02 3.40348e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60314e+04 -1.73491e+03 -2.58894e+05 6.36726e+02 -1.43302e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49804e+04 -8.83211e+04 5.44081e+05 2.94287e+02 1.02722e+02 Constr. rmsd 2.93830e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16558999 vol min/aver 0.359! load imb.: force 12.8% pme mesh/force 1.052 Step Time 16559000 33118.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46425e+03 2.43026e+04 1.80874e+04 1.58141e+02 3.47553e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61981e+04 -1.64080e+03 -2.60042e+05 6.30282e+02 -1.44367e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53329e+04 -8.90336e+04 5.44100e+05 2.96174e+02 -2.60709e+02 Constr. rmsd 2.95688e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16559999 vol min/aver 0.362! load imb.: force 13.1% pme mesh/force 1.045 Step Time 16560000 33120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50010e+03 2.42878e+04 1.79568e+04 1.98297e+02 3.48753e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61868e+04 -1.75323e+03 -2.60020e+05 6.29405e+02 -1.44526e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55471e+04 -8.89790e+04 5.44124e+05 2.97320e+02 -1.63799e+01 Constr. rmsd 3.02363e-06 DD step 16560999 vol min/aver 0.341 load imb.: force 11.6% pme mesh/force 1.061 Step Time 16561000 33122.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56751e+03 2.44416e+04 1.80072e+04 1.92577e+02 3.44009e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64055e+04 -3.13993e+03 -2.58044e+05 6.63106e+02 -1.43466e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51967e+04 -8.82692e+04 5.44154e+05 2.95444e+02 -3.65983e+01 Constr. rmsd 3.01935e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16561999 vol min/aver 0.343! load imb.: force 15.1% pme mesh/force 1.071 Step Time 16562000 33124.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53288e+03 2.47330e+04 1.80211e+04 1.74353e+02 3.49074e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62291e+04 -2.82522e+03 -2.58338e+05 6.76591e+02 -1.43305e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59364e+04 -8.73691e+04 5.44183e+05 2.99404e+02 2.13476e+01 Constr. rmsd 3.04043e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16562999 vol min/aver 0.349! load imb.: force 9.9% pme mesh/force 1.048 Step Time 16563000 33126.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45041e+03 2.43526e+04 1.81770e+04 2.56711e+02 3.42145e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60851e+04 -2.65742e+03 -2.58300e+05 6.16612e+02 -1.43597e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57043e+04 -8.78929e+04 5.44205e+05 2.98162e+02 -7.44903e+01 Constr. rmsd 3.05273e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16563999 vol min/aver 0.362! load imb.: force 11.8% pme mesh/force 1.099 Step Time 16564000 33128.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36356e+03 2.40285e+04 1.80035e+04 2.25974e+02 3.50608e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63988e+04 -2.69246e+03 -2.58855e+05 6.18884e+02 -1.44402e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55750e+04 -8.88272e+04 5.44320e+05 2.97470e+02 4.59514e+02 Constr. rmsd 3.02586e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16564999 vol min/aver 0.355! load imb.: force 16.7% pme mesh/force 1.084 Step Time 16565000 33130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39169e+03 2.40904e+04 1.81303e+04 1.62693e+02 3.51958e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63840e+04 -2.82154e+03 -2.58980e+05 6.21780e+02 -1.44502e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47611e+04 -8.97405e+04 5.44353e+05 2.93113e+02 -5.29301e+02 Constr. rmsd 2.95365e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16565999 vol min/aver 0.355! load imb.: force 9.6% pme mesh/force 1.090 Step Time 16566000 33132.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61980e+03 2.43954e+04 1.77304e+04 1.68696e+02 3.39651e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63526e+04 -2.25627e+03 -2.59558e+05 6.38396e+02 -1.44512e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51706e+04 -8.93419e+04 5.44428e+05 2.95305e+02 1.20001e+02 Constr. rmsd 2.98711e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16566999 vol min/aver 0.352! load imb.: force 10.4% pme mesh/force 1.068 Step Time 16567000 33134.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53603e+03 2.45087e+04 1.79747e+04 1.93957e+02 3.37630e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61917e+04 -1.87706e+03 -2.60127e+05 6.26814e+02 -1.44596e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47949e+04 -8.98014e+04 5.44325e+05 2.93294e+02 -1.73157e+02 Constr. rmsd 2.95999e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16567999 vol min/aver 0.353! load imb.: force 13.1% pme mesh/force 1.083 Step Time 16568000 33136.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55052e+03 2.41355e+04 1.80326e+04 1.67346e+02 3.63660e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62210e+04 -1.84195e+03 -2.59878e+05 6.00167e+02 -1.44377e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56796e+04 -8.86971e+04 5.44401e+05 2.98029e+02 5.44431e+02 Constr. rmsd 3.09411e-06 DD step 16568999 vol min/aver 0.342 load imb.: force 11.9% pme mesh/force 1.047 Step Time 16569000 33138.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53520e+03 2.39254e+04 1.79505e+04 1.96547e+02 3.39027e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62576e+04 -1.93930e+03 -2.59911e+05 6.17524e+02 -1.44977e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43255e+04 -9.06516e+04 5.44319e+05 2.90781e+02 2.66539e+02 Constr. rmsd 2.97277e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16569999 vol min/aver 0.335! load imb.: force 14.4% pme mesh/force 1.059 Step Time 16570000 33140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48603e+03 2.39858e+04 1.80191e+04 2.22432e+02 3.54822e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61184e+04 -2.00231e+03 -2.59751e+05 6.22929e+02 -1.44750e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44907e+04 -9.02597e+04 5.44416e+05 2.91666e+02 3.63027e+02 Constr. rmsd 2.91330e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16570999 vol min/aver 0.343! load imb.: force 11.8% pme mesh/force 1.083 Step Time 16571000 33142.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44817e+03 2.42553e+04 1.79007e+04 2.05019e+02 3.55561e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60471e+04 -1.51103e+03 -2.59988e+05 6.53873e+02 -1.44433e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50879e+04 -8.93455e+04 5.44389e+05 2.94862e+02 3.98428e+02 Constr. rmsd 3.25693e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16571999 vol min/aver 0.339! load imb.: force 13.4% pme mesh/force 1.111 Step Time 16572000 33144.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57136e+03 2.39995e+04 1.80070e+04 1.81533e+02 3.40410e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62128e+04 -1.87905e+03 -2.59329e+05 6.50342e+02 -1.44182e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50942e+04 -8.90876e+04 5.44523e+05 2.94896e+02 2.89080e+02 Constr. rmsd 2.89292e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16572999 vol min/aver 0.334! load imb.: force 9.6% pme mesh/force 1.081 Step Time 16573000 33146.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44143e+03 2.44467e+04 1.79799e+04 2.09701e+02 3.40280e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62165e+04 -2.00125e+03 -2.59119e+05 6.36380e+02 -1.43786e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51898e+04 -8.85966e+04 5.44522e+05 2.95408e+02 5.76584e+02 Constr. rmsd 3.07781e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16573999 vol min/aver 0.331! load imb.: force 13.0% pme mesh/force 1.114 Step Time 16574000 33148.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53050e+03 2.43183e+04 1.80713e+04 2.27830e+02 3.42948e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60724e+04 -2.35834e+03 -2.59247e+05 6.32034e+02 -1.44324e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46588e+04 -8.96647e+04 5.44607e+05 2.92565e+02 -2.12043e+02 Constr. rmsd 2.89925e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16574999 vol min/aver 0.335! load imb.: force 8.1% pme mesh/force 1.166 Step Time 16575000 33150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60907e+03 2.44766e+04 1.79665e+04 1.68450e+02 3.43893e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62611e+04 -2.36806e+03 -2.58755e+05 6.57707e+02 -1.43545e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51558e+04 -8.83888e+04 5.44540e+05 2.95225e+02 -6.49541e+01 Constr. rmsd 2.96801e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16575999 vol min/aver 0.325! load imb.: force 11.0% pme mesh/force 1.128 Step Time 16576000 33152.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31935e+03 2.41320e+04 1.80564e+04 1.72280e+02 3.54194e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65047e+04 -2.04775e+03 -2.60194e+05 6.30381e+02 -1.44885e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57511e+04 -8.91339e+04 5.44643e+05 2.98412e+02 4.21972e+02 Constr. rmsd 3.01541e-06 DD step 16576999 vol min/aver 0.328 load imb.: force 13.7% pme mesh/force 1.053 Step Time 16577000 33154.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44211e+03 2.44550e+04 1.82237e+04 1.77967e+02 3.55500e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60110e+04 -2.19811e+03 -2.59118e+05 6.64954e+02 -1.43787e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49951e+04 -8.87916e+04 5.44716e+05 2.94365e+02 1.82196e+02 Constr. rmsd 3.00942e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16577999 vol min/aver 0.308! load imb.: force 9.9% pme mesh/force 1.135 Step Time 16578000 33156.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44780e+03 2.46684e+04 1.79533e+04 1.92049e+02 3.46752e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59109e+04 -2.39419e+03 -2.58423e+05 6.70886e+02 -1.43506e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49698e+04 -8.85365e+04 5.44593e+05 2.94230e+02 -1.62669e+02 Constr. rmsd 3.00639e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16578999 vol min/aver 0.321! load imb.: force 13.9% pme mesh/force 1.079 Step Time 16579000 33158.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39887e+03 2.42906e+04 1.79050e+04 2.05571e+02 3.48743e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61967e+04 -1.46912e+03 -2.59745e+05 6.58682e+02 -1.44071e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51623e+04 -8.89089e+04 5.44678e+05 2.95260e+02 4.71938e+02 Constr. rmsd 2.94163e-06 DD step 16579999 vol min/aver 0.325 load imb.: force 12.8% pme mesh/force 1.115 Step Time 16580000 33160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38607e+03 2.49735e+04 1.80174e+04 1.81275e+02 3.37189e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61088e+04 -2.90939e+03 -2.58184e+05 5.98028e+02 -1.43457e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58628e+04 -8.75941e+04 5.44725e+05 2.99010e+02 -2.98870e+02 Constr. rmsd 3.00086e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16580999 vol min/aver 0.337! load imb.: force 12.9% pme mesh/force 1.158 Step Time 16581000 33162.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55158e+03 2.43458e+04 1.82173e+04 2.68315e+02 3.55560e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62129e+04 -2.16329e+03 -2.58987e+05 5.96580e+02 -1.43402e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53531e+04 -8.80495e+04 5.44813e+05 2.96281e+02 2.23493e+02 Constr. rmsd 2.96993e-06 DD step 16581999 vol min/aver 0.319 load imb.: force 12.4% pme mesh/force 1.105 Step Time 16582000 33164.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44014e+03 2.42552e+04 1.80142e+04 1.92900e+02 3.47561e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60768e+04 -1.69883e+03 -2.59160e+05 6.31803e+02 -1.43773e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59120e+04 -8.78605e+04 5.44773e+05 2.99273e+02 1.42890e+02 Constr. rmsd 3.11966e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16582999 vol min/aver 0.336! load imb.: force 12.8% pme mesh/force 1.102 Step Time 16583000 33166.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39151e+03 2.43247e+04 1.80337e+04 1.58911e+02 3.56881e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60808e+04 -2.06516e+03 -2.58677e+05 6.27619e+02 -1.43556e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55844e+04 -8.79712e+04 5.44878e+05 2.97520e+02 1.09237e+03 Constr. rmsd 3.09970e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16583999 vol min/aver 0.348! load imb.: force 11.0% pme mesh/force 1.136 Step Time 16584000 33168.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37076e+03 2.42382e+04 1.79908e+04 1.96369e+02 3.41777e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59955e+04 -2.05954e+03 -2.59199e+05 6.24054e+02 -1.44426e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55982e+04 -8.88273e+04 5.44777e+05 2.97593e+02 7.59761e+01 Constr. rmsd 3.05539e-06 DD step 16584999 vol min/aver 0.340 load imb.: force 11.6% pme mesh/force 1.091 Step Time 16585000 33170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58053e+03 2.41607e+04 1.79543e+04 1.74437e+02 3.60778e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63046e+04 -2.98329e+03 -2.58252e+05 5.99484e+02 -1.43853e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51492e+04 -8.87040e+04 5.44951e+05 2.95190e+02 1.99939e+01 Constr. rmsd 3.03170e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16585999 vol min/aver 0.361! load imb.: force 9.5% pme mesh/force 1.137 Step Time 16586000 33172.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56213e+03 2.42102e+04 1.79162e+04 2.21357e+02 3.32099e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60031e+04 -2.05129e+03 -2.59399e+05 6.18431e+02 -1.44598e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55808e+04 -8.90174e+04 5.45023e+05 2.97500e+02 -2.61300e+01 Constr. rmsd 2.99377e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16586999 vol min/aver 0.336! load imb.: force 15.2% pme mesh/force 1.091 Step Time 16587000 33174.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41845e+03 2.43078e+04 1.80621e+04 1.57532e+02 3.44118e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61001e+04 -2.10109e+03 -2.59810e+05 6.49835e+02 -1.44774e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54327e+04 -8.93409e+04 5.45036e+05 2.96708e+02 4.46517e+02 Constr. rmsd 2.90122e-06 DD step 16587999 vol min/aver 0.336 load imb.: force 9.2% pme mesh/force 1.110 Step Time 16588000 33176.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41821e+03 2.39969e+04 1.80214e+04 2.11404e+02 3.35908e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61909e+04 -2.78068e+03 -2.58473e+05 6.55558e+02 -1.44400e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56672e+04 -8.87333e+04 5.45011e+05 2.97963e+02 -2.84692e+02 Constr. rmsd 3.14152e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16588999 vol min/aver 0.324! load imb.: force 12.4% pme mesh/force 1.135 Step Time 16589000 33178.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31101e+03 2.42335e+04 1.77958e+04 2.10116e+02 3.38197e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61920e+04 -1.74166e+03 -2.59735e+05 6.17182e+02 -1.44735e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55418e+04 -8.91936e+04 5.44881e+05 2.97292e+02 -1.59169e+02 Constr. rmsd 3.05665e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16589999 vol min/aver 0.325! load imb.: force 8.7% pme mesh/force 1.133 Step Time 16590000 33180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38733e+03 2.44921e+04 1.80404e+04 2.19896e+02 3.37839e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63683e+04 -2.28583e+03 -2.58933e+05 6.47879e+02 -1.43684e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53153e+04 -8.83691e+04 5.45031e+05 2.96079e+02 -3.68615e+02 Constr. rmsd 2.96938e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16590999 vol min/aver 0.325! load imb.: force 9.5% pme mesh/force 1.155 Step Time 16591000 33182.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39000e+03 2.48822e+04 1.79453e+04 1.71267e+02 3.43537e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60492e+04 -2.08086e+03 -2.58608e+05 6.43916e+02 -1.43172e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60625e+04 -8.71097e+04 5.45112e+05 3.00078e+02 4.76520e+02 Constr. rmsd 3.05913e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16591999 vol min/aver 0.337! load imb.: force 8.2% pme mesh/force 1.098 Step Time 16592000 33184.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60955e+03 2.46141e+04 1.81544e+04 1.81752e+02 3.51319e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61082e+04 -1.66643e+03 -2.59551e+05 6.51197e+02 -1.43385e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53914e+04 -8.79940e+04 5.45313e+05 2.96487e+02 5.38709e+02 Constr. rmsd 2.91016e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16592999 vol min/aver 0.334! load imb.: force 9.7% pme mesh/force 1.090 Step Time 16593000 33186.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.74439e+03 2.47755e+04 1.80175e+04 1.92730e+02 3.48018e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60159e+04 -2.60397e+03 -2.57932e+05 6.38473e+02 -1.42671e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51842e+04 -8.74868e+04 5.45118e+05 2.95378e+02 1.81875e+02 Constr. rmsd 2.98148e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16593999 vol min/aver 0.326! load imb.: force 14.4% pme mesh/force 1.077 Step Time 16594000 33188.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62812e+03 2.44413e+04 1.80605e+04 2.13486e+02 3.41577e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62028e+04 -1.72100e+03 -2.58782e+05 6.50132e+02 -1.42891e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50061e+04 -8.78847e+04 5.45284e+05 2.94424e+02 3.19735e+02 Constr. rmsd 2.90839e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16594999 vol min/aver 0.342! load imb.: force 11.9% pme mesh/force 1.077 Step Time 16595000 33190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57398e+03 2.40590e+04 1.79876e+04 1.97221e+02 3.41685e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63016e+04 -2.51319e+03 -2.58552e+05 6.07042e+02 -1.43922e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58015e+04 -8.81207e+04 5.45339e+05 2.98682e+02 -1.88860e+02 Constr. rmsd 3.11607e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16595999 vol min/aver 0.349! load imb.: force 12.3% pme mesh/force 1.150 Step Time 16596000 33192.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.16630e+03 2.45490e+04 1.80411e+04 1.76405e+02 3.51313e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61883e+04 -1.72926e+03 -2.59501e+05 6.50845e+02 -1.43945e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53352e+04 -8.86099e+04 5.45296e+05 2.96186e+02 3.22895e+01 Constr. rmsd 2.94876e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16596999 vol min/aver 0.361! load imb.: force 10.6% pme mesh/force 1.112 Step Time 16597000 33194.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39618e+03 2.45370e+04 1.80151e+04 1.91367e+02 3.37670e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61967e+04 -2.03942e+03 -2.58573e+05 6.25628e+02 -1.43274e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52240e+04 -8.80497e+04 5.45396e+05 2.95591e+02 1.66589e+02 Constr. rmsd 2.97556e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16597999 vol min/aver 0.347! load imb.: force 11.5% pme mesh/force 1.086 Step Time 16598000 33196.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48050e+03 2.43157e+04 1.81655e+04 2.04092e+02 3.51950e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64083e+04 -2.06219e+03 -2.59165e+05 5.97267e+02 -1.43536e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52671e+04 -8.82694e+04 5.45424e+05 2.95822e+02 1.38618e+01 Constr. rmsd 2.90342e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16598999 vol min/aver 0.358! load imb.: force 13.6% pme mesh/force 1.089 Step Time 16599000 33198.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56198e+03 2.37605e+04 1.81191e+04 2.67878e+02 3.41809e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60881e+04 -1.89538e+03 -2.59924e+05 6.39719e+02 -1.44964e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48648e+04 -9.00988e+04 5.45509e+05 2.93668e+02 3.07345e+02 Constr. rmsd 3.02602e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16599999 vol min/aver 0.324! load imb.: force 11.9% pme mesh/force 1.134 Step Time 16600000 33200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40359e+03 2.44693e+04 1.79915e+04 1.94263e+02 3.50933e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61737e+04 -1.47661e+03 -2.60068e+05 6.58482e+02 -1.44144e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45345e+04 -8.96097e+04 5.45535e+05 2.91900e+02 5.04116e+02 Constr. rmsd 3.02949e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16600999 vol min/aver 0.333! load imb.: force 9.6% pme mesh/force 1.090 Step Time 16601000 33202.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57596e+03 2.45349e+04 1.80006e+04 1.63083e+02 3.51189e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59489e+04 -2.46432e+03 -2.58962e+05 6.38873e+02 -1.44053e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52147e+04 -8.88380e+04 5.45699e+05 2.95541e+02 -3.64452e+02 Constr. rmsd 2.97739e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16601999 vol min/aver 0.332! load imb.: force 10.6% pme mesh/force 1.115 Step Time 16602000 33204.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49538e+03 2.48547e+04 1.79213e+04 1.99198e+02 3.42140e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63657e+04 -2.51988e+03 -2.58914e+05 6.43583e+02 -1.43533e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52374e+04 -8.82956e+04 5.45745e+05 2.95662e+02 6.89852e+01 Constr. rmsd 3.05387e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16602999 vol min/aver 0.347! load imb.: force 9.5% pme mesh/force 1.128 Step Time 16603000 33206.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48171e+03 2.41836e+04 1.81728e+04 1.71139e+02 3.45633e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61439e+04 -2.36176e+03 -2.59081e+05 6.75894e+02 -1.44157e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49908e+04 -8.91666e+04 5.45753e+05 2.94342e+02 1.77356e+02 Constr. rmsd 2.99535e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16603999 vol min/aver 0.331! load imb.: force 9.8% pme mesh/force 1.079 Step Time 16604000 33208.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54693e+03 2.46467e+04 1.79033e+04 1.78279e+02 3.46957e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62318e+04 -2.13508e+03 -2.59777e+05 6.70357e+02 -1.44265e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50624e+04 -8.92029e+04 5.45794e+05 2.94726e+02 1.12610e+01 Constr. rmsd 3.04844e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16604999 vol min/aver 0.337! load imb.: force 11.7% pme mesh/force 1.116 Step Time 16605000 33210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61696e+03 2.44186e+04 1.80719e+04 1.88570e+02 3.55875e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61469e+04 -2.25817e+03 -2.59351e+05 6.18951e+02 -1.43988e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49654e+04 -8.90227e+04 5.45767e+05 2.94207e+02 2.67268e+01 Constr. rmsd 3.02213e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16605999 vol min/aver 0.353! load imb.: force 13.3% pme mesh/force 1.115 Step Time 16606000 33212.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51483e+03 2.44701e+04 1.80865e+04 2.34221e+02 3.44208e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62810e+04 -3.06252e+03 -2.57715e+05 6.70292e+02 -1.43079e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59966e+04 -8.70821e+04 5.45877e+05 2.99726e+02 6.74587e+01 Constr. rmsd 3.13796e-06 DD step 16606999 vol min/aver 0.326 load imb.: force 14.6% pme mesh/force 1.059 Step Time 16607000 33214.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55456e+03 2.43370e+04 1.79796e+04 2.05006e+02 3.49857e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61064e+04 -2.45429e+03 -2.59012e+05 6.56231e+02 -1.44129e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51483e+04 -8.89807e+04 5.45887e+05 2.95185e+02 -3.61478e+01 Constr. rmsd 2.85428e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16607999 vol min/aver 0.324! load imb.: force 7.6% pme mesh/force 1.129 Step Time 16608000 33216.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51618e+03 2.40653e+04 1.79837e+04 1.78492e+02 3.53099e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63125e+04 -2.53779e+03 -2.58840e+05 6.64064e+02 -1.44126e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54647e+04 -8.86616e+04 5.45853e+05 2.96879e+02 -2.72066e+02 Constr. rmsd 2.93455e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16608999 vol min/aver 0.329! load imb.: force 13.3% pme mesh/force 1.112 Step Time 16609000 33218.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49375e+03 2.38393e+04 1.82844e+04 1.95021e+02 3.52184e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60475e+04 -1.90088e+03 -2.59125e+05 6.61052e+02 -1.43983e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56243e+04 -8.83588e+04 5.45925e+05 2.97733e+02 4.09436e+02 Constr. rmsd 3.06851e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16609999 vol min/aver 0.328! load imb.: force 10.2% pme mesh/force 1.096 Step Time 16610000 33220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39861e+03 2.41976e+04 1.81415e+04 2.07847e+02 3.51385e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60842e+04 -2.83897e+03 -2.58089e+05 6.80598e+02 -1.43703e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50922e+04 -8.86111e+04 5.45917e+05 2.94885e+02 3.26486e+02 Constr. rmsd 3.06307e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16610999 vol min/aver 0.317! load imb.: force 11.1% pme mesh/force 1.083 Step Time 16611000 33222.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38547e+03 2.46914e+04 1.79597e+04 1.66163e+02 3.39734e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60647e+04 -1.98193e+03 -2.59227e+05 6.13508e+02 -1.43931e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51395e+04 -8.87910e+04 5.45990e+05 2.95138e+02 -4.75251e+01 Constr. rmsd 2.93137e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16611999 vol min/aver 0.331! load imb.: force 10.4% pme mesh/force 1.101 Step Time 16612000 33224.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35131e+03 2.45542e+04 1.79213e+04 1.87829e+02 3.43500e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58920e+04 -2.40613e+03 -2.58708e+05 6.58153e+02 -1.44114e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49850e+04 -8.91294e+04 5.45894e+05 2.94311e+02 1.60029e+02 Constr. rmsd 2.99235e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16612999 vol min/aver 0.318! load imb.: force 25.9% pme mesh/force 1.047 Step Time 16613000 33226.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56444e+03 2.42407e+04 1.78857e+04 1.78239e+02 3.44720e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61846e+04 -2.45128e+03 -2.58863e+05 6.25816e+02 -1.44188e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51851e+04 -8.90028e+04 5.45963e+05 2.95382e+02 -2.58575e+01 Constr. rmsd 2.97018e-06 DD step 16613999 vol min/aver 0.317 load imb.: force 9.9% pme mesh/force 1.098 Step Time 16614000 33228.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45359e+03 2.40782e+04 1.81790e+04 1.83148e+02 3.48516e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60494e+04 -2.86095e+03 -2.58412e+05 6.22981e+02 -1.44222e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47754e+04 -8.94462e+04 5.45945e+05 2.93190e+02 1.62402e+02 Constr. rmsd 3.03673e-06 DD step 16614999 vol min/aver 0.310 load imb.: force 15.8% pme mesh/force 1.062 Step Time 16615000 33230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63219e+03 2.46051e+04 1.80414e+04 1.74150e+02 3.44404e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60139e+04 -1.83444e+03 -2.59321e+05 6.31250e+02 -1.43613e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54862e+04 -8.81273e+04 5.45997e+05 2.96994e+02 -5.17040e+01 Constr. rmsd 3.08485e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16615999 vol min/aver 0.307! load imb.: force 11.9% pme mesh/force 1.059 Step Time 16616000 33232.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41632e+03 2.45504e+04 1.81130e+04 1.63260e+02 3.34622e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58194e+04 -2.38053e+03 -2.58853e+05 6.37720e+02 -1.44187e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51340e+04 -8.90534e+04 5.45977e+05 2.95109e+02 -1.54603e+02 Constr. rmsd 3.07322e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16616999 vol min/aver 0.304! load imb.: force 13.9% pme mesh/force 1.138 Step Time 16617000 33234.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29814e+03 2.44627e+04 1.79308e+04 1.68344e+02 3.43192e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59934e+04 -2.52188e+03 -2.58523e+05 5.73259e+02 -1.44187e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47434e+04 -8.94431e+04 5.46004e+05 2.93018e+02 -2.04027e+02 Constr. rmsd 3.07669e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16617999 vol min/aver 0.324! load imb.: force 11.4% pme mesh/force 1.100 Step Time 16618000 33236.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38229e+03 2.45668e+04 1.81070e+04 1.82907e+02 3.46286e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60054e+04 -1.49522e+03 -2.60387e+05 6.22134e+02 -1.44552e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53624e+04 -8.91899e+04 5.46199e+05 2.96331e+02 2.10429e+02 Constr. rmsd 2.93183e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16618999 vol min/aver 0.328! load imb.: force 13.1% pme mesh/force 1.095 Step Time 16619000 33238.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55243e+03 2.43600e+04 1.79334e+04 2.14326e+02 3.53184e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61255e+04 -2.47288e+03 -2.58668e+05 6.37013e+02 -1.43786e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53545e+04 -8.84316e+04 5.46284e+05 2.96289e+02 1.59765e+02 Constr. rmsd 2.92541e-06 DD step 16619999 vol min/aver 0.330 load imb.: force 9.5% pme mesh/force 1.087 Step Time 16620000 33240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26440e+03 2.42673e+04 1.80612e+04 2.32397e+02 3.50312e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58694e+04 -1.62881e+03 -2.60085e+05 5.88850e+02 -1.44927e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53286e+04 -8.95987e+04 5.46187e+05 2.96151e+02 3.07870e+02 Constr. rmsd 2.96145e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16620999 vol min/aver 0.314! load imb.: force 10.2% pme mesh/force 1.112 Step Time 16621000 33242.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45734e+03 2.40966e+04 1.80087e+04 2.00595e+02 3.43785e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61283e+04 -2.62102e+03 -2.59017e+05 6.44878e+02 -1.44664e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46924e+04 -8.99717e+04 5.46352e+05 2.92745e+02 6.85428e+01 Constr. rmsd 3.01319e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16621999 vol min/aver 0.315! load imb.: force 11.9% pme mesh/force 1.095 Step Time 16622000 33244.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57291e+03 2.42763e+04 1.79825e+04 1.50754e+02 3.45502e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60717e+04 -2.68118e+03 -2.59412e+05 6.33267e+02 -1.44951e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51889e+04 -8.97622e+04 5.46425e+05 2.95403e+02 -2.54680e+02 Constr. rmsd 2.90410e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16622999 vol min/aver 0.309! load imb.: force 9.4% pme mesh/force 1.066 Step Time 16623000 33246.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45318e+03 2.40685e+04 1.82223e+04 1.39542e+02 3.47610e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61351e+04 -2.70054e+03 -2.58638e+05 5.78620e+02 -1.44265e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52654e+04 -8.90001e+04 5.46422e+05 2.95812e+02 -4.60992e+02 Constr. rmsd 3.08768e-06 DD step 16623999 vol min/aver 0.324 load imb.: force 11.6% pme mesh/force 1.066 Step Time 16624000 33248.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66712e+03 2.40872e+04 1.81308e+04 1.84931e+02 3.46062e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60475e+04 -2.61641e+03 -2.58870e+05 6.36524e+02 -1.44272e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54517e+04 -8.88202e+04 5.46512e+05 2.96809e+02 5.55924e+01 Constr. rmsd 2.92643e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16624999 vol min/aver 0.318! load imb.: force 9.4% pme mesh/force 1.103 Step Time 16625000 33250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50446e+03 2.44157e+04 1.79312e+04 2.09751e+02 3.35514e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60522e+04 -2.07859e+03 -2.59231e+05 5.88875e+02 -1.44252e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53454e+04 -8.89066e+04 5.46462e+05 2.96241e+02 4.66959e+01 Constr. rmsd 2.94051e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16625999 vol min/aver 0.303! load imb.: force 8.2% pme mesh/force 1.090 Step Time 16626000 33252.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52438e+03 2.42276e+04 1.80142e+04 1.61757e+02 3.45823e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61766e+04 -2.63994e+03 -2.59027e+05 6.43029e+02 -1.44461e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57976e+04 -8.86631e+04 5.46443e+05 2.98661e+02 -3.42932e+02 Constr. rmsd 3.01150e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16626999 vol min/aver 0.298! load imb.: force 10.3% pme mesh/force 1.086 Step Time 16627000 33254.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40604e+03 2.45134e+04 1.79302e+04 1.87218e+02 3.43993e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60715e+04 -2.58970e+03 -2.58136e+05 5.91983e+02 -1.43585e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57034e+04 -8.78818e+04 5.46315e+05 2.98157e+02 -2.59593e+01 Constr. rmsd 3.14008e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16627999 vol min/aver 0.371! load imb.: force 10.3% pme mesh/force 1.098 Step Time 16628000 33256.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49766e+03 2.42632e+04 1.80560e+04 2.11106e+02 3.56901e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61044e+04 -1.91024e+03 -2.59776e+05 6.39875e+02 -1.44345e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59455e+04 -8.83991e+04 5.46403e+05 2.99452e+02 3.02147e+02 Constr. rmsd 2.97980e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16628999 vol min/aver 0.341! load imb.: force 8.3% pme mesh/force 1.124 Step Time 16629000 33258.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53415e+03 2.40035e+04 1.78781e+04 1.57286e+02 3.44015e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59493e+04 -1.87808e+03 -2.60056e+05 5.90857e+02 -1.45381e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53437e+04 -9.00369e+04 5.46536e+05 2.96231e+02 6.45836e+01 Constr. rmsd 2.93945e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16629999 vol min/aver 0.341! load imb.: force 12.2% pme mesh/force 1.123 Step Time 16630000 33260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40938e+03 2.39412e+04 1.79539e+04 2.37640e+02 3.34069e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61067e+04 -2.19940e+03 -2.59319e+05 6.17346e+02 -1.44912e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56464e+04 -8.92651e+04 5.46418e+05 2.97851e+02 -4.43581e+02 Constr. rmsd 2.95935e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16630999 vol min/aver 0.316! load imb.: force 10.7% pme mesh/force 1.109 Step Time 16631000 33262.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64687e+03 2.43532e+04 1.80287e+04 1.79275e+02 3.40705e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59937e+04 -2.28855e+03 -2.59359e+05 6.07610e+02 -1.44431e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56798e+04 -8.87511e+04 5.46586e+05 2.98030e+02 6.39884e+01 Constr. rmsd 2.97362e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16631999 vol min/aver 0.301! load imb.: force 9.0% pme mesh/force 1.107 Step Time 16632000 33264.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51023e+03 2.42963e+04 1.80606e+04 1.93869e+02 3.42455e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61675e+04 -1.88723e+03 -2.59526e+05 6.40154e+02 -1.44120e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52111e+04 -8.89089e+04 5.46534e+05 2.95521e+02 2.80239e+02 Constr. rmsd 3.12145e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16632999 vol min/aver 0.294! load imb.: force 14.1% pme mesh/force 1.094 Step Time 16633000 33266.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47557e+03 2.43271e+04 1.78799e+04 2.03795e+02 3.36577e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59943e+04 -2.14128e+03 -2.58881e+05 6.60113e+02 -1.44116e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53665e+04 -8.87496e+04 5.46527e+05 2.96353e+02 2.05327e+02 Constr. rmsd 2.92955e-06 DD step 16633999 vol min/aver 0.306 load imb.: force 10.0% pme mesh/force 1.114 Step Time 16634000 33268.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38325e+03 2.42489e+04 1.80491e+04 1.64101e+02 3.53001e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63095e+04 -1.93035e+03 -2.59127e+05 6.32210e+02 -1.43740e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49418e+04 -8.87979e+04 5.46600e+05 2.94080e+02 2.81112e+02 Constr. rmsd 3.03523e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16634999 vol min/aver 0.305! load imb.: force 18.7% pme mesh/force 1.035 Step Time 16635000 33270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48290e+03 2.43375e+04 1.81222e+04 1.93503e+02 3.41262e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59859e+04 -2.15183e+03 -2.58324e+05 6.61828e+02 -1.43280e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61195e+04 -8.71603e+04 5.46567e+05 3.00384e+02 -3.59210e+01 Constr. rmsd 3.14875e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16635999 vol min/aver 0.314! load imb.: force 9.4% pme mesh/force 1.122 Step Time 16636000 33272.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60917e+03 2.40781e+04 1.82042e+04 2.03031e+02 3.38432e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62522e+04 -2.23000e+03 -2.59101e+05 6.36684e+02 -1.43963e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54741e+04 -8.84893e+04 5.46752e+05 2.96929e+02 -2.03156e+02 Constr. rmsd 3.01713e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16636999 vol min/aver 0.304! load imb.: force 10.5% pme mesh/force 1.114 Step Time 16637000 33274.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63298e+03 2.44683e+04 1.78718e+04 1.90932e+02 3.38822e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62210e+04 -1.91536e+03 -2.58455e+05 6.27388e+02 -1.42969e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52547e+04 -8.77145e+04 5.46728e+05 2.95755e+02 -4.67686e+01 Constr. rmsd 3.02711e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16637999 vol min/aver 0.335! load imb.: force 10.4% pme mesh/force 1.089 Step Time 16638000 33276.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47072e+03 2.47095e+04 1.78969e+04 2.15438e+02 3.39695e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59327e+04 -1.86883e+03 -2.58533e+05 6.17650e+02 -1.43162e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54558e+04 -8.77063e+04 5.46725e+05 2.96831e+02 6.21753e+00 Constr. rmsd 3.03062e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16638999 vol min/aver 0.314! load imb.: force 11.2% pme mesh/force 1.128 Step Time 16639000 33278.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47964e+03 2.43423e+04 1.82401e+04 1.41266e+02 3.42836e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60962e+04 -2.04912e+03 -2.58738e+05 6.37789e+02 -1.43422e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49737e+04 -8.84480e+04 5.46758e+05 2.94251e+02 2.60209e+02 Constr. rmsd 2.91904e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16639999 vol min/aver 0.285! load imb.: force 10.5% pme mesh/force 1.109 Step Time 16640000 33280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59325e+03 2.42880e+04 1.81002e+04 1.94134e+02 3.42955e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59461e+04 -2.36994e+03 -2.58178e+05 6.38182e+02 -1.43358e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51416e+04 -8.82167e+04 5.46840e+05 2.95150e+02 1.66815e+02 Constr. rmsd 3.02158e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16640999 vol min/aver 0.301! load imb.: force 10.1% pme mesh/force 1.090 Step Time 16641000 33282.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49755e+03 2.39978e+04 1.80601e+04 2.14434e+02 3.46324e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59122e+04 -2.32326e+03 -2.58544e+05 6.22582e+02 -1.44099e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49581e+04 -8.91412e+04 5.46850e+05 2.94167e+02 -4.61250e+02 Constr. rmsd 2.95201e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16641999 vol min/aver 0.295! load imb.: force 10.3% pme mesh/force 1.102 Step Time 16642000 33284.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57620e+03 2.41944e+04 1.80286e+04 2.18966e+02 3.30423e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59181e+04 -1.97345e+03 -2.58552e+05 6.17115e+02 -1.43668e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56474e+04 -8.80201e+04 5.46893e+05 2.97857e+02 4.33503e+00 Constr. rmsd 3.13296e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16642999 vol min/aver 0.298! load imb.: force 9.4% pme mesh/force 1.095 Step Time 16643000 33286.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42829e+03 2.40869e+04 1.82004e+04 1.66919e+02 3.33616e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60189e+04 -2.38905e+03 -2.58678e+05 6.32959e+02 -1.44197e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49230e+04 -8.92739e+04 5.46922e+05 2.93980e+02 2.68669e+01 Constr. rmsd 3.02430e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16643999 vol min/aver 0.303! load imb.: force 7.7% pme mesh/force 1.110 Step Time 16644000 33288.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56387e+03 2.44431e+04 1.82012e+04 1.72476e+02 3.37990e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60677e+04 -2.38476e+03 -2.58969e+05 6.04355e+02 -1.43921e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47980e+04 -8.91232e+04 5.47125e+05 2.93311e+02 -2.07154e+02 Constr. rmsd 3.08463e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16644999 vol min/aver 0.293! load imb.: force 9.9% pme mesh/force 1.100 Step Time 16645000 33290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38236e+03 2.44020e+04 1.81682e+04 1.42582e+02 3.40963e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59877e+04 -1.99111e+03 -2.59010e+05 6.23248e+02 -1.43885e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53362e+04 -8.85491e+04 5.47075e+05 2.96191e+02 -5.67828e+01 Constr. rmsd 3.04138e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16645999 vol min/aver 0.281! load imb.: force 10.8% pme mesh/force 1.093 Step Time 16646000 33292.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40340e+03 2.43616e+04 1.80708e+04 1.75703e+02 3.48604e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59691e+04 -2.05372e+03 -2.59300e+05 6.30244e+02 -1.44257e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47189e+04 -8.95377e+04 5.47155e+05 2.92887e+02 2.15179e+02 Constr. rmsd 2.98816e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16646999 vol min/aver 0.296! load imb.: force 11.9% pme mesh/force 1.107 Step Time 16647000 33294.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59071e+03 2.42174e+04 1.80286e+04 2.14682e+02 3.46760e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60275e+04 -1.71211e+03 -2.59469e+05 6.43892e+02 -1.43991e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48518e+04 -8.91393e+04 5.47210e+05 2.93598e+02 6.24259e+01 Constr. rmsd 2.96557e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16647999 vol min/aver 0.298! load imb.: force 8.0% pme mesh/force 1.117 Step Time 16648000 33296.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40887e+03 2.41761e+04 1.82121e+04 2.05954e+02 3.40388e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59434e+04 -2.90039e+03 -2.58131e+05 6.16509e+02 -1.44065e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56591e+04 -8.84058e+04 5.47226e+05 2.97919e+02 -1.41928e+02 Constr. rmsd 3.21032e-06 DD step 16648999 vol min/aver 0.284 load imb.: force 14.2% pme mesh/force 1.088 Step Time 16649000 33298.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60314e+03 2.44194e+04 1.81995e+04 1.91068e+02 3.41627e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58884e+04 -2.50601e+03 -2.58686e+05 6.41575e+02 -1.43833e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52347e+04 -8.85983e+04 5.47371e+05 2.95648e+02 -3.25591e+02 Constr. rmsd 2.93828e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16649999 vol min/aver 0.285! load imb.: force 11.0% pme mesh/force 1.064 Step Time 16650000 33300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60143e+03 2.38379e+04 1.81525e+04 1.80365e+02 3.35775e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57634e+04 -1.76339e+03 -2.59217e+05 6.35861e+02 -1.44451e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49158e+04 -8.95354e+04 5.47363e+05 2.93941e+02 -1.32053e+02 Constr. rmsd 3.24150e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16650999 vol min/aver 0.284! load imb.: force 11.1% pme mesh/force 1.090 Step Time 16651000 33302.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38635e+03 2.46576e+04 1.81154e+04 1.98617e+02 3.44460e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57280e+04 -2.23738e+03 -2.58323e+05 5.97814e+02 -1.43432e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47708e+04 -8.86614e+04 5.47481e+05 2.93165e+02 2.81379e+02 Constr. rmsd 2.94011e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16651999 vol min/aver 0.268! load imb.: force 11.5% pme mesh/force 1.110 Step Time 16652000 33304.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52182e+03 2.41294e+04 1.81204e+04 1.71378e+02 3.42649e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58498e+04 -1.49808e+03 -2.59364e+05 6.82507e+02 -1.43960e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46502e+04 -8.93098e+04 5.47366e+05 2.92519e+02 5.76578e+02 Constr. rmsd 2.94565e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16652999 vol min/aver 0.289! load imb.: force 9.4% pme mesh/force 1.095 Step Time 16653000 33306.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48881e+03 2.40596e+04 1.80520e+04 1.61940e+02 3.34760e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55869e+04 -2.04278e+03 -2.59166e+05 6.47438e+02 -1.44864e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51519e+04 -8.97122e+04 5.47425e+05 2.95205e+02 -9.69646e+01 Constr. rmsd 3.02656e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16653999 vol min/aver 0.342! load imb.: force 10.4% pme mesh/force 1.091 Step Time 16654000 33308.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41157e+03 2.41954e+04 1.80575e+04 1.78890e+02 3.42603e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61581e+04 -2.42088e+03 -2.59441e+05 6.18885e+02 -1.44815e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46549e+04 -9.01603e+04 5.47528e+05 2.92544e+02 3.43638e+02 Constr. rmsd 3.05966e-06 DD step 16654999 vol min/aver 0.320 load imb.: force 10.7% pme mesh/force 1.094 Step Time 16655000 33310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51943e+03 2.48565e+04 1.81433e+04 2.07543e+02 3.42731e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60294e+04 -2.46392e+03 -2.58316e+05 6.49764e+02 -1.42947e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61679e+04 -8.67788e+04 5.47580e+05 3.00643e+02 -1.53863e+02 Constr. rmsd 3.01106e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16655999 vol min/aver 0.294! load imb.: force 7.8% pme mesh/force 1.125 Step Time 16656000 33312.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54482e+03 2.46258e+04 1.82519e+04 1.50707e+02 3.51523e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60321e+04 -3.16571e+03 -2.58067e+05 6.13107e+02 -1.43499e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49375e+04 -8.85611e+04 5.47639e+05 2.94057e+02 -2.26063e+02 Constr. rmsd 2.95963e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16656999 vol min/aver 0.309! load imb.: force 8.3% pme mesh/force 1.089 Step Time 16657000 33314.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62059e+03 2.44243e+04 1.80151e+04 1.95978e+02 3.47868e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60470e+04 -2.56460e+03 -2.58893e+05 6.24405e+02 -1.44052e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57609e+04 -8.82910e+04 5.47766e+05 2.98464e+02 3.60153e+02 Constr. rmsd 3.00110e-06 DD step 16657999 vol min/aver 0.313 load imb.: force 10.6% pme mesh/force 1.129 Step Time 16658000 33316.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60009e+03 2.42298e+04 1.80966e+04 2.07700e+02 3.35430e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60328e+04 -2.45271e+03 -2.58969e+05 6.12736e+02 -1.44288e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49261e+04 -8.93620e+04 5.47732e+05 2.93996e+02 -2.92479e+02 Constr. rmsd 3.01798e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16658999 vol min/aver 0.286! load imb.: force 8.8% pme mesh/force 1.104 Step Time 16659000 33318.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53992e+03 2.43935e+04 1.79535e+04 1.58045e+02 3.42383e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60907e+04 -2.05490e+03 -2.59208e+05 6.54024e+02 -1.44050e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53553e+04 -8.86946e+04 5.47650e+05 2.96293e+02 1.16362e+02 Constr. rmsd 2.99456e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16659999 vol min/aver 0.299! load imb.: force 9.2% pme mesh/force 1.113 Step Time 16660000 33320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54267e+03 2.43062e+04 1.81708e+04 1.71317e+02 3.42555e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61042e+04 -1.99474e+03 -2.58870e+05 7.08132e+02 -1.43436e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56260e+04 -8.78101e+04 5.47789e+05 2.97742e+02 6.03975e+02 Constr. rmsd 3.15452e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16660999 vol min/aver 0.328! load imb.: force 8.9% pme mesh/force 1.118 Step Time 16661000 33322.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59696e+03 2.45098e+04 1.79615e+04 2.25036e+02 3.45080e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60452e+04 -2.00401e+03 -2.59036e+05 6.15535e+02 -1.43635e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50237e+04 -8.86114e+04 5.47775e+05 2.94518e+02 3.27604e+02 Constr. rmsd 3.04033e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16661999 vol min/aver 0.315! load imb.: force 11.2% pme mesh/force 1.129 Step Time 16662000 33324.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50065e+03 2.42670e+04 1.79569e+04 1.71693e+02 3.40135e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59807e+04 -2.50676e+03 -2.58577e+05 6.00160e+02 -1.44205e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52517e+04 -8.89538e+04 5.47787e+05 2.95739e+02 1.36308e+02 Constr. rmsd 3.02461e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16662999 vol min/aver 0.345! load imb.: force 12.1% pme mesh/force 1.110 Step Time 16663000 33326.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49260e+03 2.42664e+04 1.79923e+04 1.93096e+02 3.46352e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58811e+04 -2.34438e+03 -2.58760e+05 6.43779e+02 -1.44172e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55710e+04 -8.86007e+04 5.47890e+05 2.97448e+02 7.61981e+02 Constr. rmsd 2.96838e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16663999 vol min/aver 0.344! load imb.: force 12.0% pme mesh/force 1.146 Step Time 16664000 33328.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59506e+03 2.39527e+04 1.79124e+04 2.03056e+02 3.46727e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60832e+04 -2.59077e+03 -2.58964e+05 6.07364e+02 -1.44734e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47315e+04 -9.00024e+04 5.47947e+05 2.92954e+02 -5.84783e+01 Constr. rmsd 2.84481e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16664999 vol min/aver 0.347! load imb.: force 12.6% pme mesh/force 1.090 Step Time 16665000 33330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52693e+03 2.41996e+04 1.79605e+04 2.08259e+02 3.39888e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60055e+04 -2.16293e+03 -2.59229e+05 5.96501e+02 -1.44496e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51619e+04 -8.93338e+04 5.48037e+05 2.95258e+02 -3.17527e+02 Constr. rmsd 3.06924e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16665999 vol min/aver 0.328! load imb.: force 13.4% pme mesh/force 1.072 Step Time 16666000 33332.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54435e+03 2.43710e+04 1.78311e+04 1.46450e+02 3.33704e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58863e+04 -2.00585e+03 -2.59385e+05 6.22219e+02 -1.44653e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47213e+04 -8.99315e+04 5.48142e+05 2.92900e+02 1.12376e+02 Constr. rmsd 2.89760e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16666999 vol min/aver 0.317! load imb.: force 9.9% pme mesh/force 1.096 Step Time 16667000 33334.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44286e+03 2.46478e+04 1.81254e+04 1.98957e+02 3.51533e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59784e+04 -1.60900e+03 -2.59991e+05 6.79745e+02 -1.44012e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46202e+04 -8.93916e+04 5.48291e+05 2.92359e+02 5.64356e+02 Constr. rmsd 3.02181e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16667999 vol min/aver 0.330! load imb.: force 12.1% pme mesh/force 1.082 Step Time 16668000 33336.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55023e+03 2.44357e+04 1.80335e+04 1.84490e+02 3.42785e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59355e+04 -2.57916e+03 -2.58527e+05 6.43001e+02 -1.43896e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50725e+04 -8.88233e+04 5.48192e+05 2.94780e+02 -1.76914e+02 Constr. rmsd 3.00094e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16668999 vol min/aver 0.354! load imb.: force 10.4% pme mesh/force 1.079 Step Time 16669000 33338.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58247e+03 2.41633e+04 1.80602e+04 1.95463e+02 3.29390e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59998e+04 -1.61609e+03 -2.59522e+05 6.13340e+02 -1.44230e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41569e+04 -9.00731e+04 5.48229e+05 2.89879e+02 -2.66894e+01 Constr. rmsd 2.92799e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16669999 vol min/aver 0.324! load imb.: force 10.9% pme mesh/force 1.061 Step Time 16670000 33340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51696e+03 2.41369e+04 1.79457e+04 2.12350e+02 3.49352e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61929e+04 -1.94453e+03 -2.60166e+05 5.85601e+02 -1.45027e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53182e+04 -8.97085e+04 5.48281e+05 2.96095e+02 2.26752e+02 Constr. rmsd 2.95372e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16670999 vol min/aver 0.307! load imb.: force 12.9% pme mesh/force 1.087 Step Time 16671000 33342.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48016e+03 2.40869e+04 1.77660e+04 1.76913e+02 3.38434e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59825e+04 -1.04849e+03 -2.60286e+05 6.10791e+02 -1.44846e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54024e+04 -8.94441e+04 5.48118e+05 2.96545e+02 -6.00901e+01 Constr. rmsd 2.90612e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16671999 vol min/aver 0.320! load imb.: force 11.1% pme mesh/force 1.059 Step Time 16672000 33344.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48655e+03 2.42630e+04 1.79673e+04 1.84681e+02 3.42522e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59272e+04 -2.22336e+03 -2.58964e+05 6.35607e+02 -1.44298e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49992e+04 -8.92987e+04 5.48177e+05 2.94387e+02 -1.43086e+02 Constr. rmsd 3.07840e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16672999 vol min/aver 0.334! load imb.: force 9.6% pme mesh/force 1.085 Step Time 16673000 33346.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46856e+03 2.43971e+04 1.80508e+04 2.04950e+02 3.34939e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59150e+04 -2.23909e+03 -2.58878e+05 6.27818e+02 -1.44104e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46543e+04 -8.94495e+04 5.48111e+05 2.92541e+02 -1.96840e+01 Constr. rmsd 2.79497e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16673999 vol min/aver 0.348! load imb.: force 9.8% pme mesh/force 1.121 Step Time 16674000 33348.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55299e+03 2.41300e+04 1.79861e+04 1.97491e+02 3.43473e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60186e+04 -2.55285e+03 -2.58479e+05 6.04261e+02 -1.44107e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58803e+04 -8.82270e+04 5.48128e+05 2.99104e+02 -4.44456e+02 Constr. rmsd 3.09371e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16674999 vol min/aver 0.342! load imb.: force 8.3% pme mesh/force 1.123 Step Time 16675000 33350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46786e+03 2.41845e+04 1.80934e+04 1.75599e+02 3.56261e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59546e+04 -2.53669e+03 -2.58232e+05 6.09588e+02 -1.43721e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51288e+04 -8.85918e+04 5.48148e+05 2.95081e+02 4.61040e+02 Constr. rmsd 2.88454e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16675999 vol min/aver 0.340! load imb.: force 10.6% pme mesh/force 1.119 Step Time 16676000 33352.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42552e+03 2.42457e+04 1.79734e+04 1.80113e+02 3.48217e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61296e+04 -1.49943e+03 -2.59427e+05 6.39890e+02 -1.43850e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53465e+04 -8.85034e+04 5.48296e+05 2.96246e+02 -4.03142e+02 Constr. rmsd 2.94592e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16676999 vol min/aver 0.343! load imb.: force 9.2% pme mesh/force 1.112 Step Time 16677000 33354.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58800e+03 2.41995e+04 1.79547e+04 2.29006e+02 3.39380e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58117e+04 -2.64723e+03 -2.58290e+05 6.28904e+02 -1.44132e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48585e+04 -8.92734e+04 5.48298e+05 2.93634e+02 -2.21088e+02 Constr. rmsd 2.99058e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16677999 vol min/aver 0.348! load imb.: force 12.2% pme mesh/force 1.086 Step Time 16678000 33356.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41787e+03 2.41806e+04 1.79642e+04 1.99945e+02 3.47145e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59375e+04 -2.00355e+03 -2.59330e+05 6.50107e+02 -1.44512e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55292e+04 -8.89830e+04 5.48452e+05 2.97224e+02 2.25598e+02 Constr. rmsd 3.01304e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16678999 vol min/aver 0.364! load imb.: force 12.2% pme mesh/force 1.114 Step Time 16679000 33358.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55993e+03 2.44665e+04 1.80165e+04 1.82701e+02 3.47045e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61190e+04 -1.41621e+03 -2.59207e+05 6.36198e+02 -1.43172e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51815e+04 -8.79906e+04 5.48497e+05 2.95363e+02 3.95011e+02 Constr. rmsd 2.92009e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16679999 vol min/aver 0.336! load imb.: force 12.2% pme mesh/force 1.092 Step Time 16680000 33360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50093e+03 2.42738e+04 1.81802e+04 1.39457e+02 3.37298e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59893e+04 -2.86590e+03 -2.58416e+05 6.41647e+02 -1.44184e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53082e+04 -8.88756e+04 5.48548e+05 2.96041e+02 -3.25010e+02 Constr. rmsd 3.05083e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16680999 vol min/aver 0.357! load imb.: force 10.1% pme mesh/force 1.136 Step Time 16681000 33362.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.17565e+03 2.46469e+04 1.79505e+04 1.87408e+02 3.34355e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60277e+04 -2.22527e+03 -2.58292e+05 6.32511e+02 -1.43553e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52077e+04 -8.83456e+04 5.48500e+05 2.95504e+02 1.86048e+02 Constr. rmsd 3.05177e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16681999 vol min/aver 0.353! load imb.: force 10.6% pme mesh/force 1.096 Step Time 16682000 33364.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62643e+03 2.43549e+04 1.78660e+04 2.40458e+02 3.43007e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58223e+04 -3.08615e+03 -2.57742e+05 6.02792e+02 -1.43885e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56252e+04 -8.82600e+04 5.48477e+05 2.97738e+02 -4.60918e+02 Constr. rmsd 3.03452e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16682999 vol min/aver 0.364! load imb.: force 11.3% pme mesh/force 1.121 Step Time 16683000 33366.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47403e+03 2.43367e+04 1.78132e+04 1.87814e+02 3.37409e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60411e+04 -2.29300e+03 -2.58634e+05 6.68129e+02 -1.44032e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50178e+04 -8.90141e+04 5.48406e+05 2.94487e+02 -6.14917e+02 Constr. rmsd 3.03525e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16683999 vol min/aver 0.367! load imb.: force 13.5% pme mesh/force 1.085 Step Time 16684000 33368.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56086e+03 2.45052e+04 1.80251e+04 2.14173e+02 3.41124e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57831e+04 -2.40892e+03 -2.58095e+05 6.61674e+02 -1.43343e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55986e+04 -8.77444e+04 5.48515e+05 2.97595e+02 -3.32587e+02 Constr. rmsd 3.06544e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16684999 vol min/aver 0.354! load imb.: force 9.8% pme mesh/force 1.100 Step Time 16685000 33370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42993e+03 2.44917e+04 1.81528e+04 1.91897e+02 3.34068e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57394e+04 -2.19853e+03 -2.58348e+05 6.19361e+02 -1.43580e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57006e+04 -8.78799e+04 5.48564e+05 2.98141e+02 -2.19064e+01 Constr. rmsd 3.00407e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16685999 vol min/aver 0.356! load imb.: force 12.0% pme mesh/force 1.043 Step Time 16686000 33372.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58258e+03 2.43766e+04 1.80785e+04 1.76085e+02 3.41820e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55816e+04 -1.97728e+03 -2.59350e+05 5.99307e+02 -1.44515e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49782e+04 -8.95364e+04 5.48707e+05 2.94275e+02 6.45549e+01 Constr. rmsd 2.90860e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16686999 vol min/aver 0.336! load imb.: force 13.1% pme mesh/force 1.085 Step Time 16687000 33374.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54424e+03 2.43088e+04 1.79845e+04 1.87149e+02 3.45185e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55462e+04 -2.72667e+03 -2.58015e+05 5.99002e+02 -1.44120e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50137e+04 -8.91061e+04 5.48750e+05 2.94465e+02 8.39684e+01 Constr. rmsd 2.83898e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16687999 vol min/aver 0.343! load imb.: force 12.7% pme mesh/force 1.058 Step Time 16688000 33376.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38011e+03 2.44606e+04 1.80978e+04 1.72709e+02 3.42145e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55248e+04 -2.62459e+03 -2.58242e+05 6.00401e+02 -1.44209e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54960e+04 -8.87131e+04 5.48917e+05 2.97046e+02 -1.54813e+02 Constr. rmsd 3.00495e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16688999 vol min/aver 0.340! load imb.: force 11.0% pme mesh/force 1.065 Step Time 16689000 33378.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40712e+03 2.46062e+04 1.78467e+04 1.38376e+02 3.38251e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57353e+04 -2.70983e+03 -2.58458e+05 6.74882e+02 -1.44377e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53607e+04 -8.90162e+04 5.48960e+05 2.96322e+02 1.49836e+02 Constr. rmsd 2.89872e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16689999 vol min/aver 0.351! load imb.: force 8.8% pme mesh/force 1.118 Step Time 16690000 33380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51286e+03 2.42747e+04 1.78966e+04 2.15357e+02 3.46798e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57191e+04 -2.63310e+03 -2.58642e+05 6.08994e+02 -1.44579e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55176e+04 -8.90615e+04 5.48971e+05 2.97162e+02 1.20435e+01 Constr. rmsd 3.07495e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16690999 vol min/aver 0.353! load imb.: force 13.9% pme mesh/force 1.087 Step Time 16691000 33382.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50389e+03 2.42971e+04 1.80314e+04 1.58521e+02 3.35247e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56960e+04 -2.51759e+03 -2.58127e+05 6.11333e+02 -1.43994e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51500e+04 -8.88437e+04 5.49119e+05 2.95194e+02 -2.19531e+02 Constr. rmsd 3.00695e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16691999 vol min/aver 0.353! load imb.: force 9.3% pme mesh/force 1.079 Step Time 16692000 33384.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50155e+03 2.46359e+04 1.79666e+04 1.82320e+02 3.39601e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56708e+04 -2.33131e+03 -2.58916e+05 6.68075e+02 -1.44226e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61434e+04 -8.80824e+04 5.49060e+05 3.00512e+02 4.81996e+01 Constr. rmsd 3.01077e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16692999 vol min/aver 0.345! load imb.: force 13.7% pme mesh/force 1.095 Step Time 16693000 33386.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37802e+03 2.41996e+04 1.80225e+04 2.08339e+02 3.38839e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55018e+04 -2.68297e+03 -2.58634e+05 5.90615e+02 -1.45028e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53063e+04 -8.97215e+04 5.49224e+05 2.96031e+02 -2.24620e+02 Constr. rmsd 2.96172e-06 DD step 16693999 vol min/aver 0.337 load imb.: force 11.2% pme mesh/force 1.094 Step Time 16694000 33388.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68554e+03 2.42322e+04 1.78943e+04 1.88596e+02 3.55716e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55380e+04 -2.50019e+03 -2.58706e+05 6.07041e+02 -1.44503e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50310e+04 -8.94724e+04 5.49292e+05 2.94557e+02 3.66953e+02 Constr. rmsd 2.82700e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16694999 vol min/aver 0.311! load imb.: force 14.6% pme mesh/force 1.084 Step Time 16695000 33390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41697e+03 2.49871e+04 1.79567e+04 1.97619e+02 3.32224e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55487e+04 -2.43988e+03 -2.59009e+05 5.77575e+02 -1.44442e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53304e+04 -8.91114e+04 5.49383e+05 2.96160e+02 -4.35074e+00 Constr. rmsd 3.00200e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16695999 vol min/aver 0.335! load imb.: force 12.1% pme mesh/force 1.084 Step Time 16696000 33392.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58420e+03 2.40276e+04 1.80467e+04 1.51007e+02 3.37403e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56406e+04 -2.48182e+03 -2.59046e+05 6.26738e+02 -1.45076e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52137e+04 -8.98627e+04 5.49273e+05 2.95536e+02 8.28749e+01 Constr. rmsd 2.88362e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16696999 vol min/aver 0.305! load imb.: force 11.1% pme mesh/force 1.109 Step Time 16697000 33394.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58892e+03 2.43331e+04 1.79631e+04 1.97845e+02 3.41398e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55390e+04 -2.57447e+03 -2.57953e+05 6.20838e+02 -1.43871e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51442e+04 -8.87266e+04 5.49257e+05 2.95164e+02 2.81943e+02 Constr. rmsd 2.91799e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16697999 vol min/aver 0.327! load imb.: force 9.3% pme mesh/force 1.111 Step Time 16698000 33396.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49542e+03 2.40615e+04 1.79635e+04 2.42165e+02 3.40641e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54785e+04 -2.37230e+03 -2.58614e+05 6.15083e+02 -1.44724e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54377e+04 -8.92865e+04 5.49160e+05 2.96734e+02 -6.47284e+01 Constr. rmsd 2.88437e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16698999 vol min/aver 0.338! load imb.: force 9.7% pme mesh/force 1.078 Step Time 16699000 33398.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48264e+03 2.43808e+04 1.80851e+04 1.59885e+02 3.39432e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56698e+04 -1.87207e+03 -2.59357e+05 6.10057e+02 -1.44447e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47171e+04 -8.97299e+04 5.49163e+05 2.92878e+02 2.87936e+01 Constr. rmsd 2.97664e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16699999 vol min/aver 0.352! load imb.: force 9.5% pme mesh/force 1.097 Step Time 16700000 33400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49560e+03 2.41058e+04 1.79309e+04 1.38905e+02 3.43513e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56025e+04 -1.81056e+03 -2.59251e+05 6.19899e+02 -1.44733e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47360e+04 -8.99973e+04 5.49106e+05 2.92979e+02 9.96218e+01 Constr. rmsd 3.01541e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16700999 vol min/aver 0.349! load imb.: force 13.6% pme mesh/force 1.128 Step Time 16701000 33402.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48813e+03 2.41226e+04 1.80121e+04 1.68147e+02 3.48742e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58067e+04 -2.56577e+03 -2.58563e+05 6.24628e+02 -1.44419e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51606e+04 -8.92587e+04 5.49109e+05 2.95251e+02 -2.32282e+02 Constr. rmsd 3.01909e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16701999 vol min/aver 0.339! load imb.: force 10.4% pme mesh/force 1.116 Step Time 16702000 33404.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48618e+03 2.44742e+04 1.79836e+04 1.69069e+02 3.38625e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56440e+04 -2.09415e+03 -2.58366e+05 6.41272e+02 -1.43676e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56028e+04 -8.80727e+04 5.49224e+05 2.97618e+02 -8.77354e+01 Constr. rmsd 3.13057e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16702999 vol min/aver 0.361! load imb.: force 10.0% pme mesh/force 1.115 Step Time 16703000 33406.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42398e+03 2.45667e+04 1.80197e+04 1.94362e+02 3.42304e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55598e+04 -2.11716e+03 -2.58646e+05 6.29536e+02 -1.43946e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48990e+04 -8.90466e+04 5.49281e+05 2.93851e+02 -1.71939e+02 Constr. rmsd 3.06038e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16703999 vol min/aver 0.363! load imb.: force 10.0% pme mesh/force 1.111 Step Time 16704000 33408.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42162e+03 2.43755e+04 1.79816e+04 1.85835e+02 3.48298e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55038e+04 -1.66322e+03 -2.58886e+05 6.49548e+02 -1.43948e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49896e+04 -8.89584e+04 5.49342e+05 2.94336e+02 2.94290e+02 Constr. rmsd 2.88785e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16704999 vol min/aver 0.343! load imb.: force 12.7% pme mesh/force 1.100 Step Time 16705000 33410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41366e+03 2.44118e+04 1.80768e+04 1.85862e+02 3.29373e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54910e+04 -1.33608e+03 -2.60164e+05 6.26367e+02 -1.45001e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53077e+04 -8.96930e+04 5.49578e+05 2.96039e+02 4.29488e+02 Constr. rmsd 3.05528e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16705999 vol min/aver 0.325! load imb.: force 9.6% pme mesh/force 1.082 Step Time 16706000 33412.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33302e+03 2.43611e+04 1.79640e+04 1.59277e+02 3.41143e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56713e+04 -2.18370e+03 -2.58765e+05 6.36911e+02 -1.44412e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49875e+04 -8.94246e+04 5.49528e+05 2.94324e+02 4.19343e+02 Constr. rmsd 3.20917e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16706999 vol min/aver 0.319! load imb.: force 11.0% pme mesh/force 1.095 Step Time 16707000 33414.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50030e+03 2.44743e+04 1.80772e+04 1.58813e+02 3.46649e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57184e+04 -1.75620e+03 -2.59488e+05 6.28419e+02 -1.44220e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57406e+04 -8.84795e+04 5.49729e+05 2.98356e+02 2.84958e+02 Constr. rmsd 3.01306e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16707999 vol min/aver 0.322! load imb.: force 9.6% pme mesh/force 1.104 Step Time 16708000 33416.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66350e+03 2.44604e+04 1.81010e+04 2.12684e+02 3.40587e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56804e+04 -2.50287e+03 -2.58102e+05 5.96227e+02 -1.43484e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53840e+04 -8.81003e+04 5.49662e+05 2.96447e+02 -2.16715e+02 Constr. rmsd 3.14053e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16708999 vol min/aver 0.318! load imb.: force 9.7% pme mesh/force 1.104 Step Time 16709000 33418.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46282e+03 2.44373e+04 1.80109e+04 1.87298e+02 3.25800e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57211e+04 -2.51127e+03 -2.58396e+05 6.15441e+02 -1.44215e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52681e+04 -8.89465e+04 5.49543e+05 2.95827e+02 -5.36494e+02 Constr. rmsd 2.98658e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16709999 vol min/aver 0.345! load imb.: force 10.7% pme mesh/force 1.120 Step Time 16710000 33420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65985e+03 2.46076e+04 1.81052e+04 1.97044e+02 3.40983e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56062e+04 -2.15980e+03 -2.57942e+05 6.32891e+02 -1.42884e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58811e+04 -8.70024e+04 5.49440e+05 2.99108e+02 -3.23008e+02 Constr. rmsd 2.91377e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16710999 vol min/aver 0.338! load imb.: force 13.1% pme mesh/force 1.047 Step Time 16711000 33422.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68941e+03 2.41271e+04 1.79821e+04 1.49955e+02 3.45193e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58655e+04 -1.99975e+03 -2.58579e+05 6.33056e+02 -1.43679e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54449e+04 -8.82344e+04 5.49424e+05 2.96773e+02 1.56976e+02 Constr. rmsd 3.06564e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16711999 vol min/aver 0.343! load imb.: force 11.7% pme mesh/force 1.121 Step Time 16712000 33424.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38770e+03 2.46721e+04 1.80500e+04 2.09557e+02 3.49978e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58181e+04 -2.10007e+03 -2.58364e+05 5.91420e+02 -1.43235e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57746e+04 -8.74606e+04 5.49552e+05 2.98538e+02 7.24933e+01 Constr. rmsd 3.11542e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16712999 vol min/aver 0.332! load imb.: force 9.5% pme mesh/force 1.121 Step Time 16713000 33426.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54366e+03 2.42690e+04 1.78759e+04 1.90712e+02 3.42812e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58191e+04 -2.45742e+03 -2.58260e+05 6.11648e+02 -1.43979e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61024e+04 -8.78770e+04 5.49576e+05 3.00292e+02 1.57842e+02 Constr. rmsd 2.99692e-06 DD step 16713999 vol min/aver 0.321 load imb.: force 8.6% pme mesh/force 1.092 Step Time 16714000 33428.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51369e+03 2.43084e+04 1.81276e+04 1.66086e+02 3.44865e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57504e+04 -2.16750e+03 -2.58495e+05 6.08370e+02 -1.43739e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56783e+04 -8.80611e+04 5.49433e+05 2.98022e+02 6.20466e+00 Constr. rmsd 3.05414e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16714999 vol min/aver 0.325! load imb.: force 9.4% pme mesh/force 1.131 Step Time 16715000 33430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45550e+03 2.43439e+04 1.79462e+04 1.58392e+02 3.40779e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57615e+04 -2.81939e+03 -2.57685e+05 5.63781e+02 -1.43867e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53819e+04 -8.84850e+04 5.49454e+05 2.96436e+02 -2.49793e+02 Constr. rmsd 3.01275e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16715999 vol min/aver 0.324! load imb.: force 10.8% pme mesh/force 1.066 Step Time 16716000 33432.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56625e+03 2.44746e+04 1.80354e+04 2.00648e+02 3.43374e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59819e+04 -2.86982e+03 -2.57739e+05 6.34607e+02 -1.43282e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56478e+04 -8.76341e+04 5.49644e+05 2.97859e+02 -2.13557e+02 Constr. rmsd 3.11047e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16716999 vol min/aver 0.321! load imb.: force 11.7% pme mesh/force 1.061 Step Time 16717000 33434.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40138e+03 2.40609e+04 1.79566e+04 2.01050e+02 3.51161e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58893e+04 -2.13016e+03 -2.59224e+05 6.18412e+02 -1.44715e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56117e+04 -8.91034e+04 5.49689e+05 2.97666e+02 2.61211e+02 Constr. rmsd 3.05505e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16717999 vol min/aver 0.334! load imb.: force 10.2% pme mesh/force 1.052 Step Time 16718000 33436.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41267e+03 2.45727e+04 1.78120e+04 1.98070e+02 3.35277e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60748e+04 -2.34845e+03 -2.59091e+05 6.36484e+02 -1.44380e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51866e+04 -8.91935e+04 5.50022e+05 2.95391e+02 -1.57218e+02 Constr. rmsd 3.03519e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16718999 vol min/aver 0.334! load imb.: force 10.8% pme mesh/force 1.050 Step Time 16719000 33438.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41071e+03 2.38349e+04 1.80032e+04 1.59846e+02 3.48542e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58250e+04 -1.90090e+03 -2.60170e+05 6.22028e+02 -1.45730e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55927e+04 -9.01374e+04 5.50144e+05 2.97564e+02 3.84802e+02 Constr. rmsd 3.02025e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16719999 vol min/aver 0.346! load imb.: force 9.6% pme mesh/force 1.058 Step Time 16720000 33440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40783e+03 2.47231e+04 1.79953e+04 2.18782e+02 3.42699e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61194e+04 -2.22992e+03 -2.59566e+05 6.14930e+02 -1.44289e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49627e+04 -8.93267e+04 5.50047e+05 2.94192e+02 -3.97950e+01 Constr. rmsd 2.78180e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16720999 vol min/aver 0.364! load imb.: force 10.0% pme mesh/force 1.086 Step Time 16721000 33442.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69405e+03 2.46917e+04 1.80178e+04 2.17867e+02 3.45608e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61174e+04 -2.72207e+03 -2.58279e+05 6.22950e+02 -1.43183e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46240e+04 -8.85589e+04 5.50099e+05 2.92379e+02 -3.17657e+02 Constr. rmsd 3.05683e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16721999 vol min/aver 0.327! load imb.: force 10.8% pme mesh/force 1.084 Step Time 16722000 33444.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25068e+03 2.38036e+04 1.77607e+04 1.90854e+02 3.46913e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63023e+04 -1.98164e+03 -2.59764e+05 6.34219e+02 -1.45334e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50495e+04 -9.02850e+04 5.50013e+05 2.94657e+02 -5.69511e+01 Constr. rmsd 2.98819e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16722999 vol min/aver 0.341! load imb.: force 12.2% pme mesh/force 1.112 Step Time 16723000 33446.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44378e+03 2.37822e+04 1.78462e+04 1.82775e+02 3.43143e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60414e+04 -1.37112e+03 -2.60153e+05 6.52853e+02 -1.45144e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54650e+04 -8.96790e+04 5.50060e+05 2.96880e+02 1.28914e+02 Constr. rmsd 3.00434e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16723999 vol min/aver 0.323! load imb.: force 11.3% pme mesh/force 1.118 Step Time 16724000 33448.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54206e+03 2.41573e+04 1.79732e+04 1.94532e+02 3.44195e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59137e+04 -2.52118e+03 -2.58214e+05 6.22659e+02 -1.43889e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48702e+04 -8.90192e+04 5.50157e+05 2.93697e+02 -2.25098e+02 Constr. rmsd 3.19687e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16724999 vol min/aver 0.309! load imb.: force 10.5% pme mesh/force 1.115 Step Time 16725000 33450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57365e+03 2.38543e+04 1.81055e+04 1.89633e+02 3.50491e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58130e+04 -2.73468e+03 -2.58112e+05 6.18901e+02 -1.44187e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51440e+04 -8.90431e+04 5.50114e+05 2.95162e+02 -3.22707e+02 Constr. rmsd 2.89688e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16725999 vol min/aver 0.303! load imb.: force 8.0% pme mesh/force 1.093 Step Time 16726000 33452.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52122e+03 2.42920e+04 1.78081e+04 1.87853e+02 3.35840e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61404e+04 -1.73441e+03 -2.59272e+05 6.09910e+02 -1.44088e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54219e+04 -8.86661e+04 5.50118e+05 2.96650e+02 2.20933e+02 Constr. rmsd 3.03076e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16726999 vol min/aver 0.292! load imb.: force 12.8% pme mesh/force 1.102 Step Time 16727000 33454.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28236e+03 2.42290e+04 1.79583e+04 1.73277e+02 3.48271e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60455e+04 -1.81165e+03 -2.59562e+05 6.30053e+02 -1.44572e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53201e+04 -8.92520e+04 5.50196e+05 2.96105e+02 -2.55677e+01 Constr. rmsd 2.91445e-06 DD step 16727999 vol min/aver 0.275 load imb.: force 11.8% pme mesh/force 1.114 Step Time 16728000 33456.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28238e+03 2.46823e+04 1.79855e+04 2.06573e+02 3.46629e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60993e+04 -1.74079e+03 -2.59473e+05 6.14212e+02 -1.43877e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52583e+04 -8.86186e+04 5.50266e+05 2.95774e+02 1.67592e+02 Constr. rmsd 2.83399e-06 DD step 16728999 vol min/aver 0.292 load imb.: force 9.6% pme mesh/force 1.124 Step Time 16729000 33458.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44565e+03 2.49513e+04 1.80199e+04 1.68009e+02 3.34374e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59781e+04 -2.36660e+03 -2.59156e+05 6.05169e+02 -1.44011e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55021e+04 -8.85090e+04 5.50281e+05 2.97079e+02 3.03603e+01 Constr. rmsd 3.00557e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16729999 vol min/aver 0.299! load imb.: force 13.1% pme mesh/force 1.112 Step Time 16730000 33460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67296e+03 2.43448e+04 1.78936e+04 2.03531e+02 3.41867e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62136e+04 -2.08834e+03 -2.58812e+05 6.37495e+02 -1.43516e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53483e+04 -8.81676e+04 5.50210e+05 2.96256e+02 -5.35102e+02 Constr. rmsd 3.05286e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16730999 vol min/aver 0.300! load imb.: force 11.5% pme mesh/force 1.095 Step Time 16731000 33462.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46263e+03 2.46102e+04 1.80568e+04 2.17019e+02 3.35370e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58957e+04 -2.30949e+03 -2.58034e+05 6.80234e+02 -1.43067e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59615e+04 -8.71055e+04 5.50143e+05 2.99538e+02 -2.82937e+02 Constr. rmsd 3.07315e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16731999 vol min/aver 0.322! load imb.: force 9.8% pme mesh/force 1.073 Step Time 16732000 33464.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45889e+03 2.44893e+04 1.79140e+04 1.95275e+02 3.41015e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58876e+04 -1.33605e+03 -2.59329e+05 6.45272e+02 -1.43664e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59313e+04 -8.77327e+04 5.50369e+05 2.99377e+02 -9.79903e+01 Constr. rmsd 3.04694e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16732999 vol min/aver 0.300! load imb.: force 11.8% pme mesh/force 1.097 Step Time 16733000 33466.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49471e+03 2.44543e+04 1.81532e+04 1.66256e+02 3.35541e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58355e+04 -2.07662e+03 -2.58638e+05 5.94566e+02 -1.43660e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51358e+04 -8.85247e+04 5.50454e+05 2.95118e+02 -2.92954e+02 Constr. rmsd 2.96482e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16733999 vol min/aver 0.310! load imb.: force 11.9% pme mesh/force 1.111 Step Time 16734000 33468.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59775e+03 2.41419e+04 1.80635e+04 1.76813e+02 3.44448e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61087e+04 -2.16954e+03 -2.58858e+05 6.30783e+02 -1.43863e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56631e+04 -8.82004e+04 5.50420e+05 2.97941e+02 -5.59590e+02 Constr. rmsd 3.10733e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16734999 vol min/aver 0.342! load imb.: force 9.6% pme mesh/force 1.109 Step Time 16735000 33470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31193e+03 2.44501e+04 1.80371e+04 1.64011e+02 3.39068e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56253e+04 -1.68519e+03 -2.59751e+05 6.15711e+02 -1.44841e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45924e+04 -9.02488e+04 5.50335e+05 2.92210e+02 -1.09318e+02 Constr. rmsd 2.80776e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16735999 vol min/aver 0.354! load imb.: force 9.7% pme mesh/force 1.128 Step Time 16736000 33472.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42001e+03 2.39063e+04 1.79618e+04 1.84909e+02 3.45647e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57899e+04 -2.12418e+03 -2.58522e+05 5.86767e+02 -1.44340e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52512e+04 -8.90885e+04 5.50333e+05 2.95736e+02 9.34988e+01 Constr. rmsd 2.95822e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16736999 vol min/aver 0.351! load imb.: force 9.0% pme mesh/force 1.084 Step Time 16737000 33474.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46648e+03 2.42993e+04 1.80979e+04 2.07904e+02 3.43124e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56624e+04 -2.06771e+03 -2.58795e+05 6.21187e+02 -1.44077e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56658e+04 -8.84107e+04 5.50446e+05 2.97956e+02 2.84151e+01 Constr. rmsd 3.20586e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16737999 vol min/aver 0.333! load imb.: force 12.1% pme mesh/force 1.061 Step Time 16738000 33476.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49175e+03 2.40344e+04 1.79873e+04 1.55295e+02 3.54898e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56618e+04 -2.75164e+03 -2.58528e+05 6.16459e+02 -1.44783e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54615e+04 -8.93217e+04 5.50626e+05 2.96862e+02 -3.05933e+01 Constr. rmsd 3.16205e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16738999 vol min/aver 0.348! load imb.: force 8.8% pme mesh/force 1.124 Step Time 16739000 33478.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39079e+03 2.45985e+04 1.80574e+04 1.58774e+02 3.41813e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60097e+04 -2.95649e+03 -2.58481e+05 6.40092e+02 -1.44164e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48185e+04 -8.93459e+04 5.50731e+05 2.93420e+02 -1.58011e+02 Constr. rmsd 2.98653e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16739999 vol min/aver 0.343! load imb.: force 9.1% pme mesh/force 1.115 Step Time 16740000 33480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58302e+03 2.42748e+04 1.79399e+04 1.55611e+02 3.52603e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61076e+04 -1.65129e+03 -2.60160e+05 6.59915e+02 -1.44564e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48609e+04 -8.97032e+04 5.50828e+05 2.93647e+02 3.88030e+02 Constr. rmsd 2.97462e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16740999 vol min/aver 0.349! load imb.: force 10.8% pme mesh/force 1.109 Step Time 16741000 33482.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41114e+03 2.43065e+04 1.79384e+04 2.07824e+02 3.41737e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56912e+04 -2.78133e+03 -2.58609e+05 6.64231e+02 -1.44753e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54046e+04 -8.93489e+04 5.50942e+05 2.96557e+02 -1.95376e+02 Constr. rmsd 3.03092e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16741999 vol min/aver 0.316! load imb.: force 9.6% pme mesh/force 1.120 Step Time 16742000 33484.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44036e+03 2.40525e+04 1.78840e+04 1.94055e+02 3.39902e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59433e+04 -2.14849e+03 -2.58476e+05 6.26196e+02 -1.44085e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51391e+04 -8.89457e+04 5.50861e+05 2.95136e+02 -2.54393e+02 Constr. rmsd 2.97033e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16742999 vol min/aver 0.324! load imb.: force 10.6% pme mesh/force 1.112 Step Time 16743000 33486.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42974e+03 2.45062e+04 1.78760e+04 1.75524e+02 3.31208e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58004e+04 -2.32821e+03 -2.58626e+05 6.32727e+02 -1.44221e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58204e+04 -8.84008e+04 5.50899e+05 2.98783e+02 -3.60211e+02 Constr. rmsd 3.14465e-06 DD step 16743999 vol min/aver 0.302 load imb.: force 8.6% pme mesh/force 1.121 Step Time 16744000 33488.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37006e+03 2.43022e+04 1.80706e+04 2.15275e+02 3.40349e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57901e+04 -2.59656e+03 -2.58050e+05 6.39730e+02 -1.43855e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57641e+04 -8.80913e+04 5.50839e+05 2.98481e+02 -1.88831e+01 Constr. rmsd 3.11821e-06 DD step 16744999 vol min/aver 0.295 load imb.: force 9.3% pme mesh/force 1.110 Step Time 16745000 33490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43460e+03 2.46590e+04 1.81007e+04 2.01950e+02 3.38019e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57728e+04 -2.49593e+03 -2.57543e+05 6.27251e+02 -1.42862e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45899e+04 -8.82722e+04 5.50825e+05 2.92196e+02 -1.15947e+00 Constr. rmsd 2.93800e-06 DD step 16745999 vol min/aver 0.318 load imb.: force 11.9% pme mesh/force 1.102 Step Time 16746000 33492.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67526e+03 2.44039e+04 1.76902e+04 2.06897e+02 3.33875e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60118e+04 -2.24099e+03 -2.58419e+05 5.92410e+02 -1.43741e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50984e+04 -8.86429e+04 5.50985e+05 2.94918e+02 9.89284e+01 Constr. rmsd 2.99658e-06 DD step 16746999 vol min/aver 0.306 load imb.: force 13.1% pme mesh/force 1.096 Step Time 16747000 33494.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53160e+03 2.46023e+04 1.77732e+04 2.02033e+02 3.37824e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59117e+04 -2.23990e+03 -2.58531e+05 6.11820e+02 -1.43760e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56995e+04 -8.80605e+04 5.51013e+05 2.98136e+02 -4.93753e+02 Constr. rmsd 3.05907e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16747999 vol min/aver 0.324! load imb.: force 8.5% pme mesh/force 1.121 Step Time 16748000 33496.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52203e+03 2.44575e+04 1.79167e+04 2.21172e+02 3.46084e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57710e+04 -1.82508e+03 -2.58783e+05 6.03252e+02 -1.43656e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55541e+04 -8.81019e+04 5.51077e+05 2.97358e+02 -1.41867e+02 Constr. rmsd 2.97004e-06 DD step 16748999 vol min/aver 0.341 load imb.: force 10.0% pme mesh/force 1.114 Step Time 16749000 33498.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70734e+03 2.43713e+04 1.78968e+04 1.95781e+02 3.36363e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57268e+04 -2.56223e+03 -2.57588e+05 6.30422e+02 -1.43258e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48581e+04 -8.84002e+04 5.50965e+05 2.93632e+02 -5.43746e+01 Constr. rmsd 2.87600e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16749999 vol min/aver 0.357! load imb.: force 11.9% pme mesh/force 1.084 Step Time 16750000 33500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42321e+03 2.46113e+04 1.80645e+04 1.53799e+02 3.35131e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55684e+04 -2.15750e+03 -2.58051e+05 6.32297e+02 -1.43404e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51327e+04 -8.82711e+04 5.51021e+05 2.95102e+02 -1.39536e+02 Constr. rmsd 2.96848e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16750999 vol min/aver 0.328! load imb.: force 13.1% pme mesh/force 1.070 Step Time 16751000 33502.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55635e+03 2.43713e+04 1.79821e+04 1.83626e+02 3.40440e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57857e+04 -2.15638e+03 -2.58667e+05 5.90735e+02 -1.43949e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50086e+04 -8.89404e+04 5.51154e+05 2.94438e+02 -8.00550e+01 Constr. rmsd 2.92170e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16751999 vol min/aver 0.337! load imb.: force 11.4% pme mesh/force 1.070 Step Time 16752000 33504.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22485e+03 2.45324e+04 1.79463e+04 1.80735e+02 3.40528e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56404e+04 -1.92449e+03 -2.58998e+05 6.24647e+02 -1.44368e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47447e+04 -8.96233e+04 5.51090e+05 2.93025e+02 -1.76814e+02 Constr. rmsd 2.94096e-06 DD step 16752999 vol min/aver 0.351 load imb.: force 9.9% pme mesh/force 1.131 Step Time 16753000 33506.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43651e+03 2.46914e+04 1.78483e+04 1.81940e+02 3.35383e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57387e+04 -2.14755e+03 -2.58586e+05 6.57764e+02 -1.43825e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.40083e+04 -8.98166e+04 5.51166e+05 2.89083e+02 -5.67291e+02 Constr. rmsd 3.00056e-06 DD step 16753999 vol min/aver 0.351 load imb.: force 21.2% pme mesh/force 0.994 Step Time 16754000 33508.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52053e+03 2.43010e+04 1.79876e+04 1.67357e+02 3.38110e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57323e+04 -2.02497e+03 -2.59163e+05 6.83122e+02 -1.44415e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54397e+04 -8.89749e+04 5.51323e+05 2.96745e+02 8.30312e+01 Constr. rmsd 3.01340e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16754999 vol min/aver 0.319! load imb.: force 11.4% pme mesh/force 1.099 Step Time 16755000 33510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39825e+03 2.46868e+04 1.78726e+04 2.03552e+02 3.36565e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57141e+04 -2.44566e+03 -2.58073e+05 6.18872e+02 -1.43659e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45599e+04 -8.90986e+04 5.51415e+05 2.92036e+02 5.09396e+00 Constr. rmsd 2.92097e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16755999 vol min/aver 0.295! load imb.: force 9.4% pme mesh/force 1.111 Step Time 16756000 33512.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48564e+03 2.46026e+04 1.79928e+04 1.98948e+02 3.45753e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56916e+04 -2.42539e+03 -2.57907e+05 6.09939e+02 -1.43294e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49941e+04 -8.82998e+04 5.51366e+05 2.94360e+02 2.98148e+01 Constr. rmsd 2.95855e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16756999 vol min/aver 0.303! load imb.: force 10.0% pme mesh/force 1.107 Step Time 16757000 33514.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57839e+03 2.47992e+04 1.80564e+04 2.14793e+02 3.45173e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57267e+04 -2.59140e+03 -2.57600e+05 6.49659e+02 -1.42714e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50029e+04 -8.77116e+04 5.51303e+05 2.94407e+02 7.60766e+01 Constr. rmsd 2.93645e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16757999 vol min/aver 0.312! load imb.: force 16.1% pme mesh/force 1.100 Step Time 16758000 33516.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43460e+03 2.44428e+04 1.80020e+04 2.08495e+02 3.35147e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56111e+04 -2.47312e+03 -2.58673e+05 6.75398e+02 -1.44421e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51917e+04 -8.92290e+04 5.51167e+05 2.95418e+02 -4.09848e+02 Constr. rmsd 2.86583e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16758999 vol min/aver 0.288! load imb.: force 11.2% pme mesh/force 1.105 Step Time 16759000 33518.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46441e+03 2.41132e+04 1.78103e+04 1.88047e+02 3.37414e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58583e+04 -2.10013e+03 -2.59286e+05 6.44808e+02 -1.44933e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43178e+04 -9.06148e+04 5.51399e+05 2.90740e+02 -1.04416e+02 Constr. rmsd 3.06311e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16759999 vol min/aver 0.271! load imb.: force 11.2% pme mesh/force 1.079 Step Time 16760000 33520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.74731e+03 2.46394e+04 1.82072e+04 1.94276e+02 3.39857e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56025e+04 -2.13091e+03 -2.58763e+05 6.38381e+02 -1.43466e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51479e+04 -8.83183e+04 5.51655e+05 2.95183e+02 4.14346e+01 Constr. rmsd 3.01969e-06 DD step 16760999 vol min/aver 0.276 load imb.: force 10.5% pme mesh/force 1.116 Step Time 16761000 33522.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62633e+03 2.42258e+04 1.79252e+04 1.99656e+02 3.37472e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57569e+04 -1.98037e+03 -2.59304e+05 6.40530e+02 -1.44536e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48681e+04 -8.96674e+04 5.51517e+05 2.93686e+02 -3.90773e+02 Constr. rmsd 2.98960e-06 DD step 16761999 vol min/aver 0.298 load imb.: force 13.1% pme mesh/force 1.122 Step Time 16762000 33524.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64352e+03 2.41693e+04 1.80300e+04 1.85399e+02 3.49264e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58287e+04 -2.29183e+03 -2.59042e+05 6.55313e+02 -1.44329e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52976e+04 -8.90310e+04 5.51612e+05 2.95984e+02 2.27176e+02 Constr. rmsd 2.99310e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16762999 vol min/aver 0.317! load imb.: force 8.5% pme mesh/force 1.070 Step Time 16763000 33526.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52609e+03 2.45720e+04 1.80828e+04 1.50315e+02 3.38576e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58733e+04 -1.93177e+03 -2.58368e+05 6.35397e+02 -1.43074e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49767e+04 -8.80977e+04 5.51547e+05 2.94267e+02 4.19482e+02 Constr. rmsd 2.96063e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16763999 vol min/aver 0.309! load imb.: force 11.4% pme mesh/force 1.105 Step Time 16764000 33528.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46551e+03 2.45416e+04 1.81706e+04 1.80911e+02 3.35392e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59031e+04 -2.23981e+03 -2.58410e+05 6.03487e+02 -1.43430e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56586e+04 -8.77718e+04 5.51687e+05 2.97917e+02 2.88795e+02 Constr. rmsd 2.99686e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16764999 vol min/aver 0.329! load imb.: force 12.1% pme mesh/force 1.057 Step Time 16765000 33530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35527e+03 2.42352e+04 1.80237e+04 1.75693e+02 3.40093e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60141e+04 -2.67767e+03 -2.58114e+05 5.93839e+02 -1.43993e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52068e+04 -8.87859e+04 5.51811e+05 2.95498e+02 1.06230e+02 Constr. rmsd 2.95370e-06 DD step 16765999 vol min/aver 0.321 load imb.: force 11.3% pme mesh/force 1.089 Step Time 16766000 33532.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57768e+03 2.44643e+04 1.81757e+04 1.86433e+02 3.55440e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59382e+04 -2.10744e+03 -2.59227e+05 6.32133e+02 -1.43805e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52958e+04 -8.85095e+04 5.52031e+05 2.95975e+02 5.95185e+02 Constr. rmsd 2.99952e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16766999 vol min/aver 0.311! load imb.: force 9.6% pme mesh/force 1.077 Step Time 16767000 33534.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40001e+03 2.43064e+04 1.81196e+04 1.76935e+02 3.46645e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59391e+04 -2.29739e+03 -2.59134e+05 5.90368e+02 -1.44433e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57901e+04 -8.86427e+04 5.51916e+05 2.98621e+02 9.32976e+01 Constr. rmsd 3.06131e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16767999 vol min/aver 0.300! load imb.: force 11.9% pme mesh/force 1.074 Step Time 16768000 33536.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65206e+03 2.43956e+04 1.79268e+04 1.83942e+02 3.35780e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61409e+04 -2.67256e+03 -2.58875e+05 6.13017e+02 -1.44277e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53713e+04 -8.89058e+04 5.51985e+05 2.96379e+02 -5.39582e+02 Constr. rmsd 2.99366e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16768999 vol min/aver 0.308! load imb.: force 9.6% pme mesh/force 1.119 Step Time 16769000 33538.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45995e+03 2.43024e+04 1.79495e+04 2.03948e+02 3.43421e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56621e+04 -1.80236e+03 -2.59486e+05 6.16870e+02 -1.44660e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52526e+04 -8.94072e+04 5.51906e+05 2.95744e+02 4.27159e+01 Constr. rmsd 2.96591e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16769999 vol min/aver 0.329! load imb.: force 8.7% pme mesh/force 1.093 Step Time 16770000 33540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38512e+03 2.42005e+04 1.78176e+04 1.51147e+02 3.26465e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58914e+04 -2.06771e+03 -2.60008e+05 6.31953e+02 -1.45733e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48836e+04 -9.08494e+04 5.52017e+05 2.93769e+02 -1.41640e+02 Constr. rmsd 2.99629e-06 DD step 16770999 vol min/aver 0.335 load imb.: force 11.1% pme mesh/force 1.056 Step Time 16771000 33542.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55013e+03 2.39843e+04 1.79410e+04 1.98398e+02 3.45115e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60489e+04 -2.52243e+03 -2.59274e+05 5.91959e+02 -1.45030e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52253e+04 -8.98048e+04 5.51972e+05 2.95598e+02 -3.96479e+02 Constr. rmsd 3.00348e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16771999 vol min/aver 0.305! load imb.: force 10.2% pme mesh/force 1.073 Step Time 16772000 33544.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53312e+03 2.41832e+04 1.79400e+04 1.62762e+02 3.33580e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59450e+04 -1.96033e+03 -2.59450e+05 6.18792e+02 -1.44691e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53224e+04 -8.93688e+04 5.52017e+05 2.96117e+02 -2.75965e+01 Constr. rmsd 2.98262e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16772999 vol min/aver 0.306! load imb.: force 9.5% pme mesh/force 1.093 Step Time 16773000 33546.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50714e+03 2.44409e+04 1.80702e+04 2.13035e+02 3.39332e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58428e+04 -1.73907e+03 -2.59964e+05 6.27269e+02 -1.44608e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50443e+04 -8.95641e+04 5.52152e+05 2.94629e+02 6.99188e+01 Constr. rmsd 2.92711e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16773999 vol min/aver 0.297! load imb.: force 23.2% pme mesh/force 1.034 Step Time 16774000 33548.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30431e+03 2.39612e+04 1.80364e+04 1.61711e+02 3.44622e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58778e+04 -1.60448e+03 -2.59668e+05 6.03980e+02 -1.44881e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45096e+04 -9.03711e+04 5.52166e+05 2.91767e+02 4.74045e+02 Constr. rmsd 2.96697e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16774999 vol min/aver 0.312! load imb.: force 10.9% pme mesh/force 1.101 Step Time 16775000 33550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42396e+03 2.37322e+04 1.79786e+04 1.66799e+02 3.45569e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60883e+04 -1.92632e+03 -2.60450e+05 6.07898e+02 -1.45923e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50159e+04 -9.09067e+04 5.52204e+05 2.94477e+02 4.02195e+01 Constr. rmsd 2.89368e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16775999 vol min/aver 0.294! load imb.: force 8.9% pme mesh/force 1.117 Step Time 16776000 33552.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45287e+03 2.40974e+04 1.79916e+04 2.01808e+02 3.22651e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58841e+04 -1.78486e+03 -2.59868e+05 6.47587e+02 -1.45150e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50252e+04 -9.01253e+04 5.52316e+05 2.94526e+02 -1.68615e+02 Constr. rmsd 2.96829e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16776999 vol min/aver 0.293! load imb.: force 10.9% pme mesh/force 1.120 Step Time 16777000 33554.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63846e+03 2.46852e+04 1.81081e+04 1.82180e+02 3.43842e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60940e+04 -1.78784e+03 -2.59454e+05 5.81369e+02 -1.43514e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47471e+04 -8.87668e+04 5.52150e+05 2.93038e+02 2.14444e+02 Constr. rmsd 2.97885e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16777999 vol min/aver 0.294! load imb.: force 10.3% pme mesh/force 1.126 Step Time 16778000 33556.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54786e+03 2.44545e+04 1.80887e+04 1.85460e+02 3.41864e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60599e+04 -2.57913e+03 -2.58525e+05 6.37169e+02 -1.43711e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50870e+04 -8.86244e+04 5.52177e+05 2.94857e+02 -2.35015e+02 Constr. rmsd 3.13601e-06 DD step 16778999 vol min/aver 0.285 load imb.: force 11.9% pme mesh/force 1.068 Step Time 16779000 33558.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50218e+03 2.44284e+04 1.79295e+04 2.23627e+02 3.31327e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60100e+04 -2.25835e+03 -2.59026e+05 6.15600e+02 -1.44261e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54253e+04 -8.88361e+04 5.52129e+05 2.96668e+02 -4.41705e+02 Constr. rmsd 3.07179e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16779999 vol min/aver 0.287! load imb.: force 11.9% pme mesh/force 1.096 Step Time 16780000 33560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52101e+03 2.47163e+04 1.81299e+04 1.97776e+02 3.42563e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58488e+04 -1.39589e+03 -2.59578e+05 5.98228e+02 -1.43536e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58919e+04 -8.76438e+04 5.51997e+05 2.99166e+02 1.84989e+02 Constr. rmsd 3.04679e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16780999 vol min/aver 0.291! load imb.: force 10.6% pme mesh/force 1.114 Step Time 16781000 33562.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40528e+03 2.45646e+04 1.79672e+04 1.78291e+02 3.46686e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58679e+04 -1.60969e+03 -2.59238e+05 6.44034e+02 -1.43754e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50949e+04 -8.86591e+04 5.52142e+05 2.94899e+02 3.68099e+02 Constr. rmsd 3.15580e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16781999 vol min/aver 0.287! load imb.: force 11.4% pme mesh/force 1.107 Step Time 16782000 33564.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60283e+03 2.43312e+04 1.81619e+04 1.77928e+02 3.42494e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57952e+04 -2.17123e+03 -2.58328e+05 6.48371e+02 -1.43357e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59662e+04 -8.73907e+04 5.52194e+05 2.99563e+02 4.39303e+02 Constr. rmsd 2.95844e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16782999 vol min/aver 0.283! load imb.: force 11.2% pme mesh/force 1.130 Step Time 16783000 33566.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63515e+03 2.42515e+04 1.81091e+04 1.84457e+02 3.42373e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59359e+04 -2.67126e+03 -2.57504e+05 5.77139e+02 -1.43058e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56387e+04 -8.74196e+04 5.52139e+05 2.97810e+02 2.20944e+02 Constr. rmsd 3.05308e-06 DD step 16783999 vol min/aver 0.272 load imb.: force 13.8% pme mesh/force 1.159 Step Time 16784000 33568.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63041e+03 2.42381e+04 1.79486e+04 1.94692e+02 3.48114e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62205e+04 -1.85347e+03 -2.59216e+05 6.09644e+02 -1.43747e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47698e+04 -8.89769e+04 5.52166e+05 2.93160e+02 2.91437e+02 Constr. rmsd 3.06720e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16784999 vol min/aver 0.289! load imb.: force 10.9% pme mesh/force 1.104 Step Time 16785000 33570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54704e+03 2.44430e+04 1.79993e+04 1.86221e+02 3.47427e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59639e+04 -1.84662e+03 -2.59318e+05 6.53353e+02 -1.43897e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57749e+04 -8.81226e+04 5.52322e+05 2.98539e+02 1.48316e+02 Constr. rmsd 2.81705e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16785999 vol min/aver 0.305! load imb.: force 10.7% pme mesh/force 1.083 Step Time 16786000 33572.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42172e+03 2.45512e+04 1.79836e+04 1.92148e+02 3.46097e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59559e+04 -2.11489e+03 -2.58820e+05 6.58052e+02 -1.43712e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52718e+04 -8.84400e+04 5.52484e+05 2.95846e+02 2.92796e+02 Constr. rmsd 3.01980e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16786999 vol min/aver 0.305! load imb.: force 10.4% pme mesh/force 1.088 Step Time 16787000 33574.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46594e+03 2.43538e+04 1.79609e+04 1.64221e+02 3.54073e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60040e+04 -2.05075e+03 -2.58562e+05 6.36210e+02 -1.43487e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60391e+04 -8.74476e+04 5.52469e+05 2.99954e+02 5.11207e+02 Constr. rmsd 2.95549e-06 DD step 16787999 vol min/aver 0.282 load imb.: force 9.2% pme mesh/force 1.077 Step Time 16788000 33576.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50287e+03 2.43361e+04 1.80874e+04 1.51597e+02 3.44874e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58151e+04 -2.71301e+03 -2.58155e+05 6.25791e+02 -1.43901e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55893e+04 -8.83114e+04 5.52576e+05 2.97546e+02 -4.23925e+02 Constr. rmsd 3.06868e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16788999 vol min/aver 0.286! load imb.: force 8.1% pme mesh/force 1.119 Step Time 16789000 33578.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56153e+03 2.41425e+04 1.81494e+04 2.00052e+02 3.34122e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58929e+04 -2.22169e+03 -2.58728e+05 6.50665e+02 -1.44011e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53767e+04 -8.86348e+04 5.52733e+05 2.96408e+02 3.76037e+02 Constr. rmsd 3.06356e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16789999 vol min/aver 0.281! load imb.: force 10.0% pme mesh/force 1.128 Step Time 16790000 33580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55629e+03 2.43990e+04 1.81314e+04 1.80960e+02 3.37897e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60499e+04 -3.16063e+03 -2.58495e+05 6.53561e+02 -1.44305e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48682e+04 -8.94371e+04 5.52830e+05 2.93686e+02 -1.36107e+02 Constr. rmsd 3.05457e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16790999 vol min/aver 0.284! load imb.: force 12.9% pme mesh/force 1.111 Step Time 16791000 33582.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50568e+03 2.42738e+04 1.81286e+04 1.46553e+02 3.57542e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60541e+04 -2.13792e+03 -2.58848e+05 6.43221e+02 -1.43658e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53664e+04 -8.82918e+04 5.52734e+05 2.96353e+02 4.29490e+02 Constr. rmsd 3.09803e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16791999 vol min/aver 0.282! load imb.: force 13.1% pme mesh/force 1.106 Step Time 16792000 33584.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47122e+03 2.45409e+04 1.80172e+04 2.01715e+02 3.44254e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58596e+04 -1.85605e+03 -2.58482e+05 6.67234e+02 -1.43138e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54351e+04 -8.77025e+04 5.52685e+05 2.96721e+02 2.90240e+02 Constr. rmsd 2.97936e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16792999 vol min/aver 0.277! load imb.: force 10.2% pme mesh/force 1.064 Step Time 16793000 33586.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50180e+03 2.38865e+04 1.81946e+04 1.78878e+02 3.48959e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58907e+04 -2.05825e+03 -2.58631e+05 6.29944e+02 -1.43918e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50875e+04 -8.88302e+04 5.52717e+05 2.94860e+02 1.59005e+02 Constr. rmsd 2.98590e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16793999 vol min/aver 0.303! load imb.: force 11.6% pme mesh/force 1.089 Step Time 16794000 33588.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49333e+03 2.42196e+04 1.81535e+04 1.56052e+02 3.41097e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57979e+04 -2.14110e+03 -2.59026e+05 6.20133e+02 -1.44315e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53185e+04 -8.89970e+04 5.52850e+05 2.96096e+02 5.34345e+01 Constr. rmsd 3.07039e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16794999 vol min/aver 0.316! load imb.: force 10.1% pme mesh/force 1.102 Step Time 16795000 33590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51063e+03 2.41977e+04 1.81145e+04 2.30992e+02 3.48650e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56465e+04 -2.64636e+03 -2.57905e+05 5.90873e+02 -1.43774e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44966e+04 -8.92772e+04 5.52879e+05 2.91697e+02 -1.94215e+02 Constr. rmsd 2.91687e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16795999 vol min/aver 0.311! load imb.: force 16.9% pme mesh/force 1.035 Step Time 16796000 33592.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51934e+03 2.43200e+04 1.78970e+04 2.08163e+02 3.35054e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57912e+04 -1.83587e+03 -2.60246e+05 5.91019e+02 -1.45404e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43203e+04 -9.10838e+04 5.53022e+05 2.90754e+02 -1.50936e+02 Constr. rmsd 2.91871e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16796999 vol min/aver 0.329! load imb.: force 10.7% pme mesh/force 1.051 Step Time 16797000 33594.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35673e+03 2.42265e+04 1.79165e+04 1.88051e+02 3.55459e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58193e+04 -2.73004e+03 -2.58388e+05 6.24596e+02 -1.44432e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45508e+04 -8.98811e+04 5.53010e+05 2.91987e+02 -1.34682e+02 Constr. rmsd 2.83453e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16797999 vol min/aver 0.345! load imb.: force 9.9% pme mesh/force 1.112 Step Time 16798000 33596.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45887e+03 2.39706e+04 1.80516e+04 1.69414e+02 3.47935e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60260e+04 -2.03429e+03 -2.59141e+05 5.76719e+02 -1.44443e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52113e+04 -8.92320e+04 5.53045e+05 2.95523e+02 -2.13160e+02 Constr. rmsd 3.07390e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16798999 vol min/aver 0.329! load imb.: force 10.8% pme mesh/force 1.079 Step Time 16799000 33598.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47708e+03 2.42142e+04 1.80054e+04 1.77710e+02 3.28128e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56691e+04 -2.39794e+03 -2.59474e+05 6.04424e+02 -1.45442e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49238e+04 -9.05186e+04 5.53123e+05 2.93984e+02 -5.40957e+02 Constr. rmsd 2.99293e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16799999 vol min/aver 0.338! load imb.: force 11.6% pme mesh/force 1.097 Step Time 16800000 33600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58923e+03 2.43098e+04 1.80550e+04 1.69481e+02 3.53257e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57103e+04 -2.14485e+03 -2.59343e+05 6.39763e+02 -1.44481e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43197e+04 -9.01616e+04 5.53111e+05 2.90750e+02 8.20412e+01 Constr. rmsd 2.90953e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16800999 vol min/aver 0.323! load imb.: force 10.5% pme mesh/force 1.107 Step Time 16801000 33602.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38474e+03 2.44183e+04 1.81161e+04 1.85259e+02 3.38250e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58037e+04 -2.86176e+03 -2.58175e+05 6.15673e+02 -1.44130e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54355e+04 -8.86950e+04 5.52968e+05 2.96723e+02 -3.85519e+02 Constr. rmsd 3.06209e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16801999 vol min/aver 0.328! load imb.: force 10.5% pme mesh/force 1.084 Step Time 16802000 33604.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46647e+03 2.45029e+04 1.79551e+04 1.86687e+02 3.45252e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58038e+04 -2.72009e+03 -2.58493e+05 6.79494e+02 -1.44166e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54883e+04 -8.86781e+04 5.53137e+05 2.97005e+02 -1.91347e+02 Constr. rmsd 3.00634e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16802999 vol min/aver 0.323! load imb.: force 7.8% pme mesh/force 1.137 Step Time 16803000 33606.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52899e+03 2.41999e+04 1.80690e+04 2.22029e+02 3.53040e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58478e+04 -2.70892e+03 -2.58206e+05 5.88699e+02 -1.43928e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54736e+04 -8.84543e+04 5.53172e+05 2.96926e+02 6.26632e+00 Constr. rmsd 3.09443e-06 DD step 16803999 vol min/aver 0.331 load imb.: force 9.8% pme mesh/force 1.099 Step Time 16804000 33608.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44568e+03 2.48496e+04 1.80974e+04 1.58334e+02 3.41836e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56293e+04 -1.97037e+03 -2.59055e+05 6.26044e+02 -1.43800e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52285e+04 -8.85717e+04 5.53170e+05 2.95615e+02 -2.36426e+01 Constr. rmsd 3.01566e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16804999 vol min/aver 0.332! load imb.: force 13.1% pme mesh/force 1.083 Step Time 16805000 33610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44246e+03 2.43381e+04 1.79787e+04 1.98336e+02 3.41233e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56923e+04 -2.26598e+03 -2.58760e+05 6.53250e+02 -1.44310e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54919e+04 -8.88184e+04 5.53256e+05 2.97025e+02 8.87906e+01 Constr. rmsd 2.88221e-06 DD step 16805999 vol min/aver 0.320 load imb.: force 10.9% pme mesh/force 1.155 Step Time 16806000 33612.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46288e+03 2.45796e+04 1.79541e+04 2.10285e+02 3.39692e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55672e+04 -2.15380e+03 -2.58275e+05 6.28606e+02 -1.43629e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59243e+04 -8.77050e+04 5.53230e+05 2.99339e+02 -2.38253e+02 Constr. rmsd 3.01399e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16806999 vol min/aver 0.329! load imb.: force 10.6% pme mesh/force 1.083 Step Time 16807000 33614.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44389e+03 2.41760e+04 1.81958e+04 1.64465e+02 3.46206e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56607e+04 -3.02298e+03 -2.58084e+05 5.86137e+02 -1.44418e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57546e+04 -8.86634e+04 5.53308e+05 2.98431e+02 -3.29731e+02 Constr. rmsd 2.99841e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16807999 vol min/aver 0.345! load imb.: force 8.0% pme mesh/force 1.078 Step Time 16808000 33616.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57923e+03 2.40167e+04 1.80035e+04 2.05216e+02 3.35874e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60644e+04 -1.79508e+03 -2.59311e+05 6.22117e+02 -1.44257e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60548e+04 -8.82018e+04 5.53416e+05 3.00037e+02 1.71611e+02 Constr. rmsd 2.95891e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16808999 vol min/aver 0.339! load imb.: force 9.0% pme mesh/force 1.076 Step Time 16809000 33618.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48452e+03 2.44442e+04 1.80910e+04 2.12438e+02 3.43999e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54891e+04 -2.39137e+03 -2.58732e+05 6.24875e+02 -1.44337e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55604e+04 -8.87767e+04 5.53503e+05 2.97391e+02 -2.25902e+02 Constr. rmsd 2.99613e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16809999 vol min/aver 0.356! load imb.: force 9.2% pme mesh/force 1.092 Step Time 16810000 33620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42738e+03 2.46145e+04 1.80806e+04 1.96087e+02 3.47841e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57429e+04 -2.88188e+03 -2.58328e+05 6.60440e+02 -1.44009e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54447e+04 -8.85647e+04 5.53448e+05 2.96772e+02 3.31956e+01 Constr. rmsd 2.99025e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16810999 vol min/aver 0.343! load imb.: force 11.0% pme mesh/force 1.051 Step Time 16811000 33622.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47912e+03 2.39397e+04 1.81676e+04 1.58778e+02 3.59776e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58552e+04 -2.96425e+03 -2.58857e+05 5.86282e+02 -1.45037e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53346e+04 -8.97022e+04 5.53492e+05 2.96182e+02 1.56549e+02 Constr. rmsd 3.17443e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16811999 vol min/aver 0.345! load imb.: force 10.8% pme mesh/force 1.113 Step Time 16812000 33624.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39921e+03 2.38869e+04 1.80736e+04 1.88253e+02 3.54324e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57957e+04 -2.16935e+03 -2.59367e+05 6.25049e+02 -1.45025e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56779e+04 -8.93468e+04 5.53491e+05 2.98020e+02 4.26467e+02 Constr. rmsd 2.96484e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16812999 vol min/aver 0.353! load imb.: force 11.6% pme mesh/force 1.081 Step Time 16813000 33626.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26480e+03 2.39206e+04 1.80290e+04 2.02361e+02 3.50002e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58872e+04 -1.93442e+03 -2.59503e+05 5.75523e+02 -1.45058e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48120e+04 -9.02464e+04 5.53610e+05 2.93385e+02 3.05961e+02 Constr. rmsd 3.07940e-06 DD step 16813999 vol min/aver 0.339 load imb.: force 11.9% pme mesh/force 1.091 Step Time 16814000 33628.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50657e+03 2.36981e+04 1.80588e+04 1.93451e+02 3.41006e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59036e+04 -3.00840e+03 -2.58863e+05 6.78286e+02 -1.45423e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55940e+04 -8.98286e+04 5.53715e+05 2.97571e+02 -8.89497e+01 Constr. rmsd 3.00099e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16814999 vol min/aver 0.342! load imb.: force 11.5% pme mesh/force 1.110 Step Time 16815000 33630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43331e+03 2.43631e+04 1.78187e+04 1.78527e+02 3.45784e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59310e+04 -2.27874e+03 -2.59150e+05 5.93896e+02 -1.44652e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43291e+04 -9.03234e+04 5.53715e+05 2.90800e+02 8.40812e+01 Constr. rmsd 3.07281e-06 DD step 16815999 vol min/aver 0.360 load imb.: force 11.0% pme mesh/force 1.104 Step Time 16816000 33632.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44314e+03 2.40787e+04 1.80022e+04 1.88429e+02 3.44518e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59812e+04 -2.41484e+03 -2.58841e+05 5.86983e+02 -1.44530e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51267e+04 -8.94034e+04 5.53697e+05 2.95070e+02 -3.57916e+01 Constr. rmsd 2.98552e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16816999 vol min/aver 0.353! load imb.: force 9.9% pme mesh/force 1.106 Step Time 16817000 33634.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42035e+03 2.41875e+04 1.78980e+04 1.97557e+02 3.44892e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60095e+04 -2.10657e+03 -2.58940e+05 5.98007e+02 -1.44287e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49656e+04 -8.93211e+04 5.53826e+05 2.94207e+02 6.18198e+01 Constr. rmsd 3.03600e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16817999 vol min/aver 0.351! load imb.: force 9.2% pme mesh/force 1.136 Step Time 16818000 33636.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66184e+03 2.40946e+04 1.80462e+04 1.87758e+02 3.47445e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59941e+04 -2.62247e+03 -2.58524e+05 6.24124e+02 -1.44063e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51800e+04 -8.88835e+04 5.53867e+05 2.95355e+02 -2.99292e+01 Constr. rmsd 3.17340e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16818999 vol min/aver 0.344! load imb.: force 14.0% pme mesh/force 1.103 Step Time 16819000 33638.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48123e+03 2.44614e+04 1.79812e+04 1.66367e+02 3.53781e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59618e+04 -2.54698e+03 -2.58952e+05 6.08058e+02 -1.44301e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58898e+04 -8.84116e+04 5.53861e+05 2.99154e+02 -8.48629e+01 Constr. rmsd 3.06718e-06 DD step 16819999 vol min/aver 0.344 load imb.: force 10.1% pme mesh/force 1.108 Step Time 16820000 33640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39338e+03 2.45538e+04 1.79874e+04 1.64742e+02 3.44938e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60419e+04 -2.60711e+03 -2.59115e+05 6.27880e+02 -1.44504e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46916e+04 -8.98120e+04 5.53964e+05 2.92741e+02 -4.35556e+01 Constr. rmsd 2.93227e-06 DD step 16820999 vol min/aver 0.334 load imb.: force 9.2% pme mesh/force 1.090 Step Time 16821000 33642.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36286e+03 2.44960e+04 1.79718e+04 2.25495e+02 3.43034e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59263e+04 -2.79720e+03 -2.58367e+05 6.12288e+02 -1.44139e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52900e+04 -8.88492e+04 5.53996e+05 2.95944e+02 1.63033e+02 Constr. rmsd 3.11045e-06 DD step 16821999 vol min/aver 0.314 load imb.: force 15.1% pme mesh/force 1.075 Step Time 16822000 33644.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43140e+03 2.39911e+04 1.80498e+04 1.68670e+02 3.48363e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60077e+04 -2.11264e+03 -2.59812e+05 5.80964e+02 -1.45211e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56479e+04 -8.95630e+04 5.54038e+05 2.97859e+02 -2.90853e+02 Constr. rmsd 3.09797e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16822999 vol min/aver 0.336! load imb.: force 8.4% pme mesh/force 1.093 Step Time 16823000 33646.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53568e+03 2.42043e+04 1.79202e+04 1.53382e+02 3.45995e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59199e+04 -2.36043e+03 -2.59441e+05 5.95891e+02 -1.45012e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46023e+04 -9.04095e+04 5.54156e+05 2.92263e+02 5.29074e+02 Constr. rmsd 2.89031e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16823999 vol min/aver 0.327! load imb.: force 10.9% pme mesh/force 1.071 Step Time 16824000 33648.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58085e+03 2.39434e+04 1.79187e+04 1.88483e+02 3.38598e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61688e+04 -2.43138e+03 -2.59681e+05 6.41901e+02 -1.45285e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51967e+04 -9.00880e+04 5.54210e+05 2.95444e+02 -3.19491e+01 Constr. rmsd 3.10398e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16824999 vol min/aver 0.332! load imb.: force 9.7% pme mesh/force 1.074 Step Time 16825000 33650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48050e+03 2.46019e+04 1.81753e+04 1.64560e+02 3.48078e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59374e+04 -2.59227e+03 -2.59116e+05 6.11197e+02 -1.44257e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49481e+04 -8.93089e+04 5.54179e+05 2.94114e+02 -1.35577e+02 Constr. rmsd 3.00792e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16825999 vol min/aver 0.337! load imb.: force 10.6% pme mesh/force 1.084 Step Time 16826000 33652.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61994e+03 2.42806e+04 1.79467e+04 1.63997e+02 3.57713e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60160e+04 -2.50250e+03 -2.59052e+05 5.65570e+02 -1.44385e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48389e+04 -8.95457e+04 5.54175e+05 2.93529e+02 2.81597e+00 Constr. rmsd 3.03339e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16826999 vol min/aver 0.314! load imb.: force 12.9% pme mesh/force 1.099 Step Time 16827000 33654.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66630e+03 2.43992e+04 1.79114e+04 2.17474e+02 3.44416e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59800e+04 -2.78371e+03 -2.58342e+05 6.24560e+02 -1.43883e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61026e+04 -8.77804e+04 5.54170e+05 3.00293e+02 -9.91556e+01 Constr. rmsd 2.91646e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16827999 vol min/aver 0.324! load imb.: force 9.9% pme mesh/force 1.054 Step Time 16828000 33656.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54292e+03 2.45766e+04 1.81460e+04 1.66167e+02 3.43835e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58023e+04 -2.54567e+03 -2.58084e+05 6.33271e+02 -1.43324e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55607e+04 -8.77635e+04 5.54155e+05 2.97393e+02 3.07550e+01 Constr. rmsd 3.07040e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16828999 vol min/aver 0.304! load imb.: force 10.6% pme mesh/force 1.073 Step Time 16829000 33658.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57340e+03 2.45121e+04 1.82281e+04 1.80163e+02 3.53034e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57483e+04 -2.38852e+03 -2.58657e+05 6.09344e+02 -1.43664e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61055e+04 -8.75581e+04 5.54252e+05 3.00309e+02 4.27677e+02 Constr. rmsd 3.13120e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16829999 vol min/aver 0.314! load imb.: force 9.1% pme mesh/force 1.083 Step Time 16830000 33660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49659e+03 2.41953e+04 1.80417e+04 1.73000e+02 3.39585e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59545e+04 -2.34595e+03 -2.58511e+05 5.95400e+02 -1.44004e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56731e+04 -8.83310e+04 5.54245e+05 2.97994e+02 -1.79437e+02 Constr. rmsd 3.03626e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16830999 vol min/aver 0.310! load imb.: force 9.4% pme mesh/force 1.082 Step Time 16831000 33662.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51535e+03 2.38822e+04 1.81540e+04 1.56806e+02 3.47588e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58154e+04 -2.36131e+03 -2.58444e+05 6.28059e+02 -1.44178e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58591e+04 -8.83189e+04 5.54213e+05 2.98990e+02 -1.09986e+02 Constr. rmsd 3.16778e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16831999 vol min/aver 0.301! load imb.: force 10.3% pme mesh/force 1.120 Step Time 16832000 33664.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40682e+03 2.46240e+04 1.79136e+04 1.49120e+02 3.48262e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59989e+04 -2.62425e+03 -2.58755e+05 6.16456e+02 -1.44188e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48483e+04 -8.93395e+04 5.54314e+05 2.93580e+02 2.98880e+02 Constr. rmsd 2.96218e-06 DD step 16832999 vol min/aver 0.327 load imb.: force 10.5% pme mesh/force 1.125 Step Time 16833000 33666.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39450e+03 2.40209e+04 1.79824e+04 1.60449e+02 3.36061e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57035e+04 -1.96213e+03 -2.59354e+05 6.25558e+02 -1.45068e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63402e+04 -8.87277e+04 5.54344e+05 3.01565e+02 2.21446e+02 Constr. rmsd 3.14530e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16833999 vol min/aver 0.313! load imb.: force 10.7% pme mesh/force 1.104 Step Time 16834000 33668.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64555e+03 2.43784e+04 1.81184e+04 1.52211e+02 3.31091e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55448e+04 -2.30019e+03 -2.58712e+05 6.58037e+02 -1.44204e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57010e+04 -8.85030e+04 5.54408e+05 2.98144e+02 -9.52160e+01 Constr. rmsd 2.99737e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16834999 vol min/aver 0.292! load imb.: force 13.9% pme mesh/force 1.048 Step Time 16835000 33670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57795e+03 2.46916e+04 1.80105e+04 2.10294e+02 3.50798e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59542e+04 -2.35510e+03 -2.59464e+05 6.21609e+02 -1.44245e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58617e+04 -8.83834e+04 5.54511e+05 2.99004e+02 -2.03071e+02 Constr. rmsd 2.86772e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16835999 vol min/aver 0.305! load imb.: force 9.3% pme mesh/force 1.079 Step Time 16836000 33672.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50943e+03 2.42194e+04 1.80385e+04 1.99755e+02 3.49170e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58649e+04 -2.16240e+03 -2.59343e+05 6.43753e+02 -1.44538e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54431e+04 -8.90951e+04 5.54529e+05 2.96763e+02 4.63259e+02 Constr. rmsd 2.90026e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16836999 vol min/aver 0.326! load imb.: force 13.1% pme mesh/force 1.096 Step Time 16837000 33674.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43655e+03 2.45067e+04 1.80016e+04 2.05273e+02 3.39818e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59911e+04 -2.40504e+03 -2.58809e+05 6.47730e+02 -1.44027e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62038e+04 -8.78236e+04 5.54564e+05 3.00835e+02 1.45163e+02 Constr. rmsd 2.98816e-06 DD step 16837999 vol min/aver 0.302 load imb.: force 11.5% pme mesh/force 1.069 Step Time 16838000 33676.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40246e+03 2.45513e+04 1.80057e+04 2.18401e+02 3.48265e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59939e+04 -2.44233e+03 -2.58333e+05 6.42180e+02 -1.43479e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54793e+04 -8.79996e+04 5.54395e+05 2.96957e+02 1.26421e+02 Constr. rmsd 3.12501e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16838999 vol min/aver 0.327! load imb.: force 10.3% pme mesh/force 1.066 Step Time 16839000 33678.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31915e+03 2.40365e+04 1.80404e+04 1.72654e+02 3.46563e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60916e+04 -2.49519e+03 -2.59424e+05 5.92759e+02 -1.45201e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55056e+04 -8.96951e+04 5.54646e+05 2.97098e+02 6.96073e+01 Constr. rmsd 2.98377e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16839999 vol min/aver 0.324! load imb.: force 11.9% pme mesh/force 1.099 Step Time 16840000 33680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40352e+03 2.36416e+04 1.78274e+04 1.99222e+02 3.28914e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58581e+04 -2.13212e+03 -2.59451e+05 6.37840e+02 -1.45726e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45522e+04 -9.11741e+04 5.54832e+05 2.91995e+02 -3.61967e+02 Constr. rmsd 3.12434e-06 DD step 16840999 vol min/aver 0.331 load imb.: force 11.1% pme mesh/force 1.086 Step Time 16841000 33682.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40634e+03 2.42684e+04 1.80491e+04 2.01675e+02 3.46314e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60073e+04 -2.50732e+03 -2.59242e+05 6.07839e+02 -1.44746e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49214e+04 -8.98247e+04 5.54826e+05 2.93971e+02 4.11764e+02 Constr. rmsd 3.08154e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16841999 vol min/aver 0.313! load imb.: force 8.8% pme mesh/force 1.090 Step Time 16842000 33684.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65738e+03 2.41609e+04 1.80267e+04 1.99061e+02 3.43523e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60022e+04 -2.04555e+03 -2.59293e+05 6.18414e+02 -1.44239e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56027e+04 -8.86360e+04 5.54582e+05 2.97618e+02 -3.03179e+02 Constr. rmsd 3.15385e-06 DD step 16842999 vol min/aver 0.295 load imb.: force 9.7% pme mesh/force 1.101 Step Time 16843000 33686.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45994e+03 2.44576e+04 1.82034e+04 1.99695e+02 3.58162e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60516e+04 -2.95040e+03 -2.58238e+05 5.96205e+02 -1.43639e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63358e+04 -8.73029e+04 5.54735e+05 3.01542e+02 4.11599e+02 Constr. rmsd 3.04919e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16843999 vol min/aver 0.296! load imb.: force 12.2% pme mesh/force 1.067 Step Time 16844000 33688.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55169e+03 2.44140e+04 1.80385e+04 1.16610e+02 3.48860e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57518e+04 -3.28454e+03 -2.57972e+05 6.21420e+02 -1.44274e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49651e+04 -8.93093e+04 5.54813e+05 2.94205e+02 -4.13385e+02 Constr. rmsd 2.95451e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16844999 vol min/aver 0.340! load imb.: force 10.1% pme mesh/force 1.097 Step Time 16845000 33690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54216e+03 2.42319e+04 1.79894e+04 2.08416e+02 3.42622e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58333e+04 -2.21506e+03 -2.58736e+05 6.21280e+02 -1.44098e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55485e+04 -8.85497e+04 5.54841e+05 2.97327e+02 -2.88195e+02 Constr. rmsd 3.08053e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16845999 vol min/aver 0.336! load imb.: force 10.3% pme mesh/force 1.084 Step Time 16846000 33692.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49971e+03 2.42666e+04 1.80215e+04 2.00732e+02 3.51382e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60787e+04 -2.36010e+03 -2.59483e+05 6.32363e+02 -1.44630e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53675e+04 -8.92621e+04 5.54861e+05 2.96359e+02 -2.50274e+01 Constr. rmsd 2.99156e-06 DD step 16846999 vol min/aver 0.341 load imb.: force 11.3% pme mesh/force 1.089 Step Time 16847000 33694.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58608e+03 2.44776e+04 1.81354e+04 1.57451e+02 3.47349e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58284e+04 -1.84105e+03 -2.59508e+05 6.03356e+02 -1.44088e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50237e+04 -8.90640e+04 5.54823e+05 2.94518e+02 -5.18917e+02 Constr. rmsd 2.95454e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16847999 vol min/aver 0.327! load imb.: force 9.6% pme mesh/force 1.129 Step Time 16848000 33696.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59560e+03 2.43251e+04 1.81538e+04 2.04361e+02 3.40883e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58366e+04 -2.22283e+03 -2.59381e+05 6.21612e+02 -1.44458e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46375e+04 -8.98206e+04 5.54886e+05 2.92451e+02 -3.85954e+02 Constr. rmsd 2.90033e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16848999 vol min/aver 0.337! load imb.: force 10.2% pme mesh/force 1.125 Step Time 16849000 33698.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46014e+03 2.41810e+04 1.81257e+04 1.88618e+02 3.40740e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59631e+04 -2.22811e+03 -2.59434e+05 6.32863e+02 -1.44704e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46306e+04 -9.00729e+04 5.55014e+05 2.92414e+02 7.76970e+01 Constr. rmsd 2.92424e-06 DD step 16849999 vol min/aver 0.321 load imb.: force 17.0% pme mesh/force 1.081 Step Time 16850000 33700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61531e+03 2.43020e+04 1.80084e+04 2.25566e+02 3.53490e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59688e+04 -2.12892e+03 -2.59566e+05 6.00878e+02 -1.44439e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51314e+04 -8.93072e+04 5.55168e+05 2.95095e+02 2.92558e+01 Constr. rmsd 2.87056e-06 DD step 16850999 vol min/aver 0.325 load imb.: force 12.1% pme mesh/force 1.115 Step Time 16851000 33702.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53634e+03 2.40219e+04 1.80446e+04 1.77985e+02 3.39307e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59376e+04 -2.64675e+03 -2.59354e+05 6.04419e+02 -1.45285e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46028e+04 -9.06822e+04 5.55147e+05 2.92266e+02 -4.39427e+02 Constr. rmsd 2.74545e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16851999 vol min/aver 0.340! load imb.: force 9.0% pme mesh/force 1.080 Step Time 16852000 33704.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42166e+03 2.40333e+04 1.80243e+04 1.93120e+02 3.52234e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62859e+04 -2.29080e+03 -2.59511e+05 6.06503e+02 -1.44714e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51924e+04 -8.95220e+04 5.55184e+05 2.95422e+02 2.62370e+02 Constr. rmsd 3.03634e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16852999 vol min/aver 0.352! load imb.: force 13.6% pme mesh/force 1.085 Step Time 16853000 33706.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52072e+03 2.43486e+04 1.79357e+04 1.92746e+02 3.44164e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59417e+04 -2.16453e+03 -2.59302e+05 6.08861e+02 -1.44476e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51613e+04 -8.93152e+04 5.55040e+05 2.95255e+02 -4.87067e+01 Constr. rmsd 2.94639e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16853999 vol min/aver 0.335! load imb.: force 8.1% pme mesh/force 1.116 Step Time 16854000 33708.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51889e+03 2.42495e+04 1.79914e+04 2.01993e+02 3.46473e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58903e+04 -1.71454e+03 -2.59415e+05 6.27484e+02 -1.44185e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53408e+04 -8.88444e+04 5.55090e+05 2.96216e+02 3.02050e+02 Constr. rmsd 3.03205e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16854999 vol min/aver 0.330! load imb.: force 9.8% pme mesh/force 1.100 Step Time 16855000 33710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48646e+03 2.44050e+04 1.81027e+04 1.76602e+02 3.56810e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59705e+04 -2.78486e+03 -2.57985e+05 6.20234e+02 -1.43441e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58452e+04 -8.75954e+04 5.55192e+05 2.98916e+02 9.78158e+01 Constr. rmsd 2.96846e-06 DD step 16855999 vol min/aver 0.346 load imb.: force 10.6% pme mesh/force 1.090 Step Time 16856000 33712.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40931e+03 2.42810e+04 1.81547e+04 2.00067e+02 3.42838e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59272e+04 -2.30126e+03 -2.58563e+05 6.37696e+02 -1.43826e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48441e+04 -8.89817e+04 5.55298e+05 2.93557e+02 3.18189e+02 Constr. rmsd 2.97921e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16856999 vol min/aver 0.356! load imb.: force 12.0% pme mesh/force 1.136 Step Time 16857000 33714.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48661e+03 2.41740e+04 1.81754e+04 1.74441e+02 3.50439e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58542e+04 -2.06655e+03 -2.58672e+05 6.35515e+02 -1.43734e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59883e+04 -8.77457e+04 5.55155e+05 2.99681e+02 1.93531e+02 Constr. rmsd 3.09491e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16857999 vol min/aver 0.363! load imb.: force 9.4% pme mesh/force 1.099 Step Time 16858000 33716.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32971e+03 2.46495e+04 1.81043e+04 1.72919e+02 3.50027e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59138e+04 -2.47295e+03 -2.58659e+05 6.30157e+02 -1.43831e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54051e+04 -8.84261e+04 5.55300e+05 2.96560e+02 4.95878e+02 Constr. rmsd 2.89339e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16858999 vol min/aver 0.357! load imb.: force 10.1% pme mesh/force 1.118 Step Time 16859000 33718.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30630e+03 2.38746e+04 1.77270e+04 2.01470e+02 3.42705e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61898e+04 -1.69075e+03 -2.59479e+05 6.29202e+02 -1.44814e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49784e+04 -8.98361e+04 5.55357e+05 2.94276e+02 4.07872e+02 Constr. rmsd 3.00963e-06 DD step 16859999 vol min/aver 0.334 load imb.: force 8.6% pme mesh/force 1.101 Step Time 16860000 33720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60290e+03 2.39615e+04 1.78532e+04 1.42773e+02 3.46230e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59500e+04 -2.27373e+03 -2.59153e+05 6.17678e+02 -1.44836e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48144e+04 -9.00216e+04 5.55372e+05 2.93398e+02 1.17135e+02 Constr. rmsd 2.84112e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16860999 vol min/aver 0.356! load imb.: force 8.8% pme mesh/force 1.099 Step Time 16861000 33722.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49257e+03 2.43005e+04 1.78065e+04 1.84575e+02 3.42882e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61304e+04 -2.94000e+03 -2.58508e+05 6.20805e+02 -1.44484e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49636e+04 -8.95204e+04 5.55413e+05 2.94197e+02 5.92235e+01 Constr. rmsd 2.93396e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16861999 vol min/aver 0.342! load imb.: force 10.0% pme mesh/force 1.100 Step Time 16862000 33724.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42692e+03 2.44451e+04 1.78203e+04 1.72915e+02 3.59320e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61599e+04 -2.46052e+03 -2.59227e+05 6.51043e+02 -1.44418e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54235e+04 -8.89949e+04 5.55565e+05 2.96658e+02 2.55452e+02 Constr. rmsd 3.29673e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16862999 vol min/aver 0.329! load imb.: force 12.5% pme mesh/force 1.104 Step Time 16863000 33726.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40886e+03 2.41314e+04 1.76196e+04 1.97000e+02 3.39393e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61812e+04 -2.56777e+03 -2.58845e+05 6.13660e+02 -1.44867e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54290e+04 -8.94381e+04 5.55521e+05 2.96688e+02 -1.47450e+02 Constr. rmsd 3.07175e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16863999 vol min/aver 0.337! load imb.: force 11.1% pme mesh/force 1.063 Step Time 16864000 33728.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49164e+03 2.49844e+04 1.76350e+04 1.86487e+02 3.38726e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61673e+04 -2.40265e+03 -2.58377e+05 5.94288e+02 -1.43333e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52983e+04 -8.80347e+04 5.55508e+05 2.95988e+02 3.16829e+02 Constr. rmsd 2.97216e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16864999 vol min/aver 0.349! load imb.: force 8.2% pme mesh/force 1.130 Step Time 16865000 33730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46326e+03 2.47548e+04 1.78455e+04 2.09262e+02 3.51123e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60952e+04 -2.04090e+03 -2.59342e+05 6.10847e+02 -1.43892e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53232e+04 -8.85693e+04 5.55522e+05 2.96122e+02 4.60659e+01 Constr. rmsd 2.95570e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16865999 vol min/aver 0.349! load imb.: force 10.6% pme mesh/force 1.125 Step Time 16866000 33732.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36508e+03 2.40467e+04 1.80929e+04 1.76574e+02 3.54986e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62231e+04 -2.33797e+03 -2.59352e+05 6.41672e+02 -1.44594e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50348e+04 -8.95592e+04 5.55554e+05 2.94578e+02 1.20839e+02 Constr. rmsd 2.96934e-06 DD step 16866999 vol min/aver 0.331 load imb.: force 9.7% pme mesh/force 1.079 Step Time 16867000 33734.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44556e+03 2.43575e+04 1.82314e+04 2.05768e+02 3.41348e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60258e+04 -2.18352e+03 -2.59136e+05 5.76541e+02 -1.44063e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46357e+04 -8.94277e+04 5.55538e+05 2.92441e+02 -1.17614e+02 Constr. rmsd 2.96334e-06 DD step 16867999 vol min/aver 0.341 load imb.: force 9.2% pme mesh/force 1.110 Step Time 16868000 33736.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32057e+03 2.41395e+04 1.80393e+04 1.68410e+02 3.55281e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60196e+04 -1.72978e+03 -2.59375e+05 6.13994e+02 -1.44251e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53246e+04 -8.89260e+04 5.55738e+05 2.96129e+02 9.06842e+02 Constr. rmsd 3.04698e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16868999 vol min/aver 0.327! load imb.: force 11.8% pme mesh/force 1.138 Step Time 16869000 33738.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50752e+03 2.46927e+04 1.79753e+04 2.63853e+02 3.52314e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61805e+04 -2.89530e+03 -2.58167e+05 6.29459e+02 -1.43290e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57828e+04 -8.75074e+04 5.55818e+05 2.98582e+02 1.75960e+02 Constr. rmsd 2.98240e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16869999 vol min/aver 0.348! load imb.: force 9.9% pme mesh/force 1.151 Step Time 16870000 33740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42876e+03 2.45789e+04 1.79238e+04 1.96631e+02 3.49000e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58984e+04 -2.41199e+03 -2.58210e+05 6.30198e+02 -1.43475e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54374e+04 -8.80378e+04 5.55670e+05 2.96733e+02 1.96698e+02 Constr. rmsd 3.00290e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16870999 vol min/aver 0.363! load imb.: force 9.4% pme mesh/force 1.142 Step Time 16871000 33742.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44774e+03 2.41524e+04 1.79806e+04 1.78413e+02 3.55187e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60921e+04 -3.39945e+03 -2.57885e+05 6.02032e+02 -1.44279e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59417e+04 -8.83377e+04 5.55679e+05 2.99432e+02 1.02262e+02 Constr. rmsd 3.03114e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16871999 vol min/aver 0.352! load imb.: force 9.0% pme mesh/force 1.140 Step Time 16872000 33744.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51416e+03 2.41932e+04 1.80873e+04 1.83823e+02 3.43104e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60471e+04 -2.66610e+03 -2.58620e+05 6.30580e+02 -1.44199e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49022e+04 -8.92963e+04 5.55728e+05 2.93868e+02 -7.91549e+01 Constr. rmsd 2.97828e-06 DD step 16872999 vol min/aver 0.343 load imb.: force 15.4% pme mesh/force 1.098 Step Time 16873000 33746.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58128e+03 2.44254e+04 1.79804e+04 1.91776e+02 3.44275e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62065e+04 -1.70973e+03 -2.59406e+05 6.20671e+02 -1.43667e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49746e+04 -8.86920e+04 5.55856e+05 2.94256e+02 2.91788e+02 Constr. rmsd 2.99857e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16873999 vol min/aver 0.355! load imb.: force 8.5% pme mesh/force 1.098 Step Time 16874000 33748.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60836e+03 2.46852e+04 1.79092e+04 2.05489e+02 3.40296e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61203e+04 -2.26780e+03 -2.58330e+05 5.76503e+02 -1.43090e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55597e+04 -8.75298e+04 5.55830e+05 2.97388e+02 -1.23472e+02 Constr. rmsd 3.05681e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16874999 vol min/aver 0.369! load imb.: force 11.1% pme mesh/force 1.111 Step Time 16875000 33750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35053e+03 2.44533e+04 1.79365e+04 1.81747e+02 3.47397e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62236e+04 -2.35289e+03 -2.58987e+05 6.46008e+02 -1.44074e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52506e+04 -8.88237e+04 5.55871e+05 2.95733e+02 4.95412e+02 Constr. rmsd 3.06622e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16875999 vol min/aver 0.347! load imb.: force 13.4% pme mesh/force 1.102 Step Time 16876000 33752.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64480e+03 2.44669e+04 1.80941e+04 1.83251e+02 3.46966e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60593e+04 -2.05546e+03 -2.58861e+05 6.30287e+02 -1.43368e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49697e+04 -8.83985e+04 5.55920e+05 2.94229e+02 -9.19927e+01 Constr. rmsd 2.90639e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16876999 vol min/aver 0.354! load imb.: force 13.2% pme mesh/force 1.087 Step Time 16877000 33754.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41175e+03 2.41241e+04 1.81994e+04 2.03128e+02 3.56130e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60484e+04 -2.54460e+03 -2.58622e+05 6.25827e+02 -1.43993e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53465e+04 -8.86466e+04 5.55934e+05 2.96246e+02 4.10456e+02 Constr. rmsd 3.05211e-06 DD step 16877999 vol min/aver 0.338 load imb.: force 13.9% pme mesh/force 1.088 Step Time 16878000 33756.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53989e+03 2.42214e+04 1.80249e+04 1.93689e+02 3.54643e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61628e+04 -2.62886e+03 -2.58035e+05 5.95071e+02 -1.43380e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52343e+04 -8.81457e+04 5.55922e+05 2.95646e+02 2.42031e+02 Constr. rmsd 3.04228e-06 DD step 16878999 vol min/aver 0.347 load imb.: force 9.4% pme mesh/force 1.121 Step Time 16879000 33758.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56872e+03 2.45959e+04 1.81478e+04 1.72313e+02 3.33948e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57935e+04 -1.86294e+03 -2.59045e+05 5.88663e+02 -1.43701e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55799e+04 -8.81214e+04 5.55928e+05 2.97496e+02 -1.33978e+02 Constr. rmsd 3.07281e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16879999 vol min/aver 0.350! load imb.: force 10.3% pme mesh/force 1.121 Step Time 16880000 33760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66475e+03 2.44954e+04 1.82885e+04 2.00097e+02 3.41945e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59279e+04 -2.25731e+03 -2.58961e+05 6.27589e+02 -1.43595e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55394e+04 -8.80555e+04 5.55925e+05 2.97279e+02 -3.44589e+02 Constr. rmsd 2.94205e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16880999 vol min/aver 0.351! load imb.: force 8.8% pme mesh/force 1.132 Step Time 16881000 33762.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51327e+03 2.48831e+04 1.81385e+04 1.62461e+02 3.37032e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62030e+04 -1.88417e+03 -2.59590e+05 5.86824e+02 -1.43617e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54386e+04 -8.81781e+04 5.56059e+05 2.96739e+02 4.84942e+02 Constr. rmsd 2.95557e-06 DD step 16881999 vol min/aver 0.360 load imb.: force 10.9% pme mesh/force 1.077 Step Time 16882000 33764.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59679e+03 2.41582e+04 1.81060e+04 1.68405e+02 3.50840e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62091e+04 -2.25549e+03 -2.59355e+05 6.39602e+02 -1.44224e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50781e+04 -8.91463e+04 5.56177e+05 2.94809e+02 2.25090e+02 Constr. rmsd 2.99652e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16882999 vol min/aver 0.352! load imb.: force 13.7% pme mesh/force 1.104 Step Time 16883000 33766.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49146e+03 2.38166e+04 1.79868e+04 1.66737e+02 3.44413e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63923e+04 -2.18299e+03 -2.59697e+05 6.05565e+02 -1.44976e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48285e+04 -9.01478e+04 5.56098e+05 2.93474e+02 3.01576e+02 Constr. rmsd 3.04945e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16883999 vol min/aver 0.350! load imb.: force 11.8% pme mesh/force 1.127 Step Time 16884000 33768.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50504e+03 2.39595e+04 1.79352e+04 1.88530e+02 3.52181e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60970e+04 -2.40063e+03 -2.58729e+05 6.08821e+02 -1.44314e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46253e+04 -8.96882e+04 5.56125e+05 2.92386e+02 -3.23942e+02 Constr. rmsd 2.94922e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16884999 vol min/aver 0.358! load imb.: force 9.1% pme mesh/force 1.126 Step Time 16885000 33770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62308e+03 2.44142e+04 1.79179e+04 1.61127e+02 3.38540e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61374e+04 -1.87623e+03 -2.58884e+05 5.96669e+02 -1.43524e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57527e+04 -8.77713e+04 5.56140e+05 2.98420e+02 1.42000e+02 Constr. rmsd 3.17652e-06 DD step 16885999 vol min/aver 0.330 load imb.: force 7.6% pme mesh/force 1.091 Step Time 16886000 33772.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56036e+03 2.45191e+04 1.80650e+04 1.97270e+02 3.48951e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59966e+04 -2.37638e+03 -2.58726e+05 6.32690e+02 -1.43642e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58461e+04 -8.77961e+04 5.56301e+05 2.98920e+02 2.31155e+02 Constr. rmsd 3.13774e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16886999 vol min/aver 0.337! load imb.: force 11.7% pme mesh/force 1.120 Step Time 16887000 33774.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57026e+03 2.41659e+04 1.79786e+04 1.90650e+02 3.46193e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60655e+04 -1.75866e+03 -2.59662e+05 5.75995e+02 -1.44412e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50981e+04 -8.93137e+04 5.56208e+05 2.94917e+02 6.29089e+01 Constr. rmsd 3.09788e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16887999 vol min/aver 0.355! load imb.: force 10.0% pme mesh/force 1.103 Step Time 16888000 33776.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53237e+03 2.41029e+04 1.79600e+04 2.06558e+02 3.43910e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60369e+04 -2.43410e+03 -2.58290e+05 6.25905e+02 -1.43820e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53469e+04 -8.84734e+04 5.56276e+05 2.96248e+02 -3.06633e+02 Constr. rmsd 2.97364e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16888999 vol min/aver 0.346! load imb.: force 9.3% pme mesh/force 1.104 Step Time 16889000 33778.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45316e+03 2.46436e+04 1.80176e+04 2.13312e+02 3.35156e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58424e+04 -2.10663e+03 -2.58915e+05 6.62175e+02 -1.43838e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54495e+04 -8.83882e+04 5.56293e+05 2.96798e+02 -3.43158e+01 Constr. rmsd 3.02547e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16889999 vol min/aver 0.365! load imb.: force 12.6% pme mesh/force 1.076 Step Time 16890000 33780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57668e+03 2.42267e+04 1.80012e+04 1.68808e+02 3.51496e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60235e+04 -2.25143e+03 -2.58479e+05 5.98517e+02 -1.43620e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43687e+04 -8.92513e+04 5.56279e+05 2.91013e+02 3.31987e+02 Constr. rmsd 2.98029e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16890999 vol min/aver 0.356! load imb.: force 12.2% pme mesh/force 1.056 Step Time 16891000 33782.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47049e+03 2.42068e+04 1.80374e+04 2.12276e+02 3.40559e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58328e+04 -1.82652e+03 -2.58879e+05 6.07447e+02 -1.43933e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54198e+04 -8.85131e+04 5.56397e+05 2.96639e+02 2.68903e+02 Constr. rmsd 3.01644e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16891999 vol min/aver 0.321! load imb.: force 14.7% pme mesh/force 1.042 Step Time 16892000 33784.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54239e+03 2.41406e+04 1.79745e+04 1.55417e+02 3.42817e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60207e+04 -2.14433e+03 -2.59061e+05 5.55688e+02 -1.44388e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51977e+04 -8.91905e+04 5.56460e+05 2.95450e+02 -3.63316e+02 Constr. rmsd 3.01622e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16892999 vol min/aver 0.337! load imb.: force 12.6% pme mesh/force 1.070 Step Time 16893000 33786.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47599e+03 2.47185e+04 1.79682e+04 1.88362e+02 3.39554e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59008e+04 -2.58851e+03 -2.58160e+05 5.84613e+02 -1.43516e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52068e+04 -8.83096e+04 5.56526e+05 2.95498e+02 -3.23335e+02 Constr. rmsd 3.10314e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16893999 vol min/aver 0.358! load imb.: force 12.1% pme mesh/force 1.064 Step Time 16894000 33788.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57587e+03 2.42915e+04 1.79369e+04 1.81513e+02 3.48476e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60509e+04 -1.64924e+03 -2.59544e+05 5.99433e+02 -1.44072e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58078e+04 -8.82646e+04 5.56749e+05 2.98715e+02 8.23682e+02 Constr. rmsd 3.08455e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16894999 vol min/aver 0.336! load imb.: force 11.5% pme mesh/force 1.105 Step Time 16895000 33790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55697e+03 2.45425e+04 1.79099e+04 1.74252e+02 3.43515e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60476e+04 -1.96426e+03 -2.59305e+05 6.21099e+02 -1.43981e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54196e+04 -8.85619e+04 5.56774e+05 2.96637e+02 -6.74588e+01 Constr. rmsd 3.04265e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16895999 vol min/aver 0.330! load imb.: force 9.2% pme mesh/force 1.097 Step Time 16896000 33792.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57536e+03 2.42012e+04 1.79917e+04 1.77675e+02 3.40747e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58811e+04 -2.14125e+03 -2.59524e+05 6.18230e+02 -1.44812e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50766e+04 -8.97357e+04 5.56784e+05 2.94802e+02 -2.62554e+02 Constr. rmsd 2.91587e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16896999 vol min/aver 0.340! load imb.: force 9.2% pme mesh/force 1.074 Step Time 16897000 33794.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44033e+03 2.43475e+04 1.78866e+04 2.50448e+02 3.40684e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56400e+04 -2.20325e+03 -2.58632e+05 6.18641e+02 -1.44245e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49958e+04 -8.92490e+04 5.56746e+05 2.94369e+02 1.97277e+02 Constr. rmsd 3.03311e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16897999 vol min/aver 0.324! load imb.: force 9.2% pme mesh/force 1.095 Step Time 16898000 33796.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48337e+03 2.48269e+04 1.79381e+04 1.72665e+02 3.55751e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58278e+04 -2.41213e+03 -2.58822e+05 6.06837e+02 -1.43820e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50607e+04 -8.87598e+04 5.56737e+05 2.94716e+02 -2.52475e+02 Constr. rmsd 2.92141e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16898999 vol min/aver 0.320! load imb.: force 10.1% pme mesh/force 1.085 Step Time 16899000 33798.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49015e+03 2.46524e+04 1.79487e+04 1.67846e+02 3.42841e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59210e+04 -3.00884e+03 -2.57393e+05 6.04177e+02 -1.43189e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59758e+04 -8.72134e+04 5.56663e+05 2.99614e+02 3.00062e+02 Constr. rmsd 3.01341e-06 DD step 16899999 vol min/aver 0.324 load imb.: force 10.0% pme mesh/force 1.051 Step Time 16900000 33800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38356e+03 2.40576e+04 1.80246e+04 2.14758e+02 3.51064e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57977e+04 -3.14858e+03 -2.57143e+05 6.15002e+02 -1.43688e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52219e+04 -8.84662e+04 5.56770e+05 2.95579e+02 -3.71555e+02 Constr. rmsd 3.10565e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16900999 vol min/aver 0.313! load imb.: force 12.1% pme mesh/force 1.056 Step Time 16901000 33802.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50037e+03 2.43058e+04 1.77664e+04 1.82244e+02 3.39610e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57525e+04 -2.46932e+03 -2.58173e+05 6.20900e+02 -1.44118e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49652e+04 -8.91529e+04 5.56958e+05 2.94205e+02 2.61692e+02 Constr. rmsd 3.01065e-06 DD step 16901999 vol min/aver 0.341 load imb.: force 12.4% pme mesh/force 1.090 Step Time 16902000 33804.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32259e+03 2.41975e+04 1.79052e+04 1.60073e+02 3.40922e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59315e+04 -2.09916e+03 -2.59383e+05 6.08251e+02 -1.44948e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57756e+04 -8.91727e+04 5.56904e+05 2.98543e+02 2.57208e+01 Constr. rmsd 3.18785e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16902999 vol min/aver 0.325! load imb.: force 18.4% pme mesh/force 1.024 Step Time 16903000 33806.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50912e+03 2.42898e+04 1.79592e+04 1.87847e+02 3.42365e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59555e+04 -2.74118e+03 -2.58818e+05 6.13173e+02 -1.44621e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59386e+04 -8.86828e+04 5.56974e+05 2.99415e+02 -6.04544e+02 Constr. rmsd 3.12977e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16903999 vol min/aver 0.331! load imb.: force 11.5% pme mesh/force 1.069 Step Time 16904000 33808.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51862e+03 2.50455e+04 1.80330e+04 2.04883e+02 3.39127e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57114e+04 -2.88634e+03 -2.57871e+05 6.20595e+02 -1.43232e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54830e+04 -8.77488e+04 5.57231e+05 2.96977e+02 -5.69899e+01 Constr. rmsd 2.96648e-06 DD step 16904999 vol min/aver 0.324 load imb.: force 12.2% pme mesh/force 1.067 Step Time 16905000 33810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52627e+03 2.49799e+04 1.79889e+04 2.14843e+02 3.53678e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58455e+04 -2.52324e+03 -2.58072e+05 6.27656e+02 -1.42876e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57679e+04 -8.71078e+04 5.57292e+05 2.98502e+02 4.37019e+02 Constr. rmsd 2.96815e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16905999 vol min/aver 0.327! load imb.: force 10.9% pme mesh/force 1.091 Step Time 16906000 33812.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58742e+03 2.43253e+04 1.80731e+04 1.72224e+02 3.51767e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58437e+04 -2.48339e+03 -2.58651e+05 6.08940e+02 -1.44006e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61111e+04 -8.78947e+04 5.57111e+05 3.00339e+02 4.13144e+02 Constr. rmsd 2.94046e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16906999 vol min/aver 0.328! load imb.: force 10.2% pme mesh/force 1.106 Step Time 16907000 33814.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44442e+03 2.43777e+04 1.78101e+04 1.93583e+02 3.51504e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60751e+04 -2.41040e+03 -2.58586e+05 5.91231e+02 -1.43989e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57656e+04 -8.82234e+04 5.57071e+05 2.98490e+02 1.97514e+02 Constr. rmsd 3.02852e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16907999 vol min/aver 0.331! load imb.: force 8.8% pme mesh/force 1.102 Step Time 16908000 33816.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46935e+03 2.43050e+04 1.78190e+04 2.04642e+02 3.43862e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59088e+04 -2.10333e+03 -2.59325e+05 6.03134e+02 -1.44680e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56635e+04 -8.90161e+04 5.57132e+05 2.97943e+02 -1.94573e+02 Constr. rmsd 3.17433e-06 DD step 16908999 vol min/aver 0.336 load imb.: force 11.2% pme mesh/force 1.094 Step Time 16909000 33818.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59791e+03 2.44274e+04 1.79075e+04 1.57371e+02 3.29230e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59511e+04 -1.58224e+03 -2.59281e+05 5.57602e+02 -1.43972e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55072e+04 -8.84650e+04 5.57153e+05 2.97107e+02 5.50850e+00 Constr. rmsd 2.96126e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16909999 vol min/aver 0.352! load imb.: force 10.3% pme mesh/force 1.120 Step Time 16910000 33820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53630e+03 2.42924e+04 1.79369e+04 1.89814e+02 3.53503e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61495e+04 -2.65912e+03 -2.58569e+05 6.13159e+02 -1.43975e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50419e+04 -8.89332e+04 5.57195e+05 2.94616e+02 -2.21566e+02 Constr. rmsd 2.99977e-06 DD step 16910999 vol min/aver 0.324 load imb.: force 7.9% pme mesh/force 1.072 Step Time 16911000 33822.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54542e+03 2.43543e+04 1.81348e+04 1.84100e+02 3.46361e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59607e+04 -2.35210e+03 -2.58863e+05 6.36111e+02 -1.43936e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55174e+04 -8.84181e+04 5.57283e+05 2.97161e+02 -1.04602e+02 Constr. rmsd 3.08488e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16911999 vol min/aver 0.304! load imb.: force 14.3% pme mesh/force 1.071 Step Time 16912000 33824.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51009e+03 2.43218e+04 1.80707e+04 2.12597e+02 3.50781e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61082e+04 -2.44875e+03 -2.58747e+05 5.82044e+02 -1.43882e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54047e+04 -8.84775e+04 5.57208e+05 2.96558e+02 7.42971e+01 Constr. rmsd 2.97470e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16912999 vol min/aver 0.295! load imb.: force 12.5% pme mesh/force 1.098 Step Time 16913000 33826.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66198e+03 2.42485e+04 1.78051e+04 2.33626e+02 3.41456e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59081e+04 -2.60315e+03 -2.58196e+05 6.13505e+02 -1.43914e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57089e+04 -8.82050e+04 5.57146e+05 2.98186e+02 -2.43770e+02 Constr. rmsd 2.94072e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16913999 vol min/aver 0.297! load imb.: force 10.1% pme mesh/force 1.097 Step Time 16914000 33828.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60452e+03 2.40458e+04 1.79152e+04 2.03577e+02 3.40148e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59630e+04 -2.60075e+03 -2.58969e+05 5.88042e+02 -1.44848e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54615e+04 -8.93867e+04 5.57261e+05 2.96862e+02 -2.08433e+02 Constr. rmsd 3.09948e-06 DD step 16914999 vol min/aver 0.293 load imb.: force 10.7% pme mesh/force 1.081 Step Time 16915000 33830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38025e+03 2.45592e+04 1.79477e+04 2.08672e+02 3.48338e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60514e+04 -1.80907e+03 -2.60125e+05 6.35635e+02 -1.44667e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56466e+04 -8.90209e+04 5.57441e+05 2.97853e+02 3.59832e+02 Constr. rmsd 3.07282e-06 DD step 16915999 vol min/aver 0.294 load imb.: force 12.0% pme mesh/force 1.097 Step Time 16916000 33832.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44215e+03 2.44687e+04 1.78591e+04 2.22140e+02 3.50286e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60420e+04 -2.03743e+03 -2.59403e+05 6.51164e+02 -1.44253e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47598e+04 -8.94929e+04 5.57493e+05 2.93106e+02 5.38630e+02 Constr. rmsd 3.00733e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16916999 vol min/aver 0.311! load imb.: force 10.5% pme mesh/force 1.077 Step Time 16917000 33834.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43723e+03 2.44641e+04 1.79268e+04 1.44902e+02 3.46565e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59192e+04 -2.14886e+03 -2.59011e+05 6.37054e+02 -1.44165e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61851e+04 -8.79802e+04 5.57403e+05 3.00735e+02 4.68906e+02 Constr. rmsd 3.09212e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16917999 vol min/aver 0.307! load imb.: force 10.0% pme mesh/force 1.130 Step Time 16918000 33836.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41550e+03 2.45669e+04 1.77839e+04 1.90750e+02 3.50466e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61928e+04 -1.74024e+03 -2.59405e+05 5.66363e+02 -1.43925e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56188e+04 -8.83058e+04 5.57543e+05 2.97704e+02 5.81364e+02 Constr. rmsd 2.95023e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16918999 vol min/aver 0.295! load imb.: force 9.6% pme mesh/force 1.133 Step Time 16919000 33838.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.73637e+03 2.45256e+04 1.77518e+04 2.16351e+02 3.39005e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60685e+04 -2.54969e+03 -2.57521e+05 5.75022e+02 -1.42807e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57684e+04 -8.70384e+04 5.57595e+05 2.98504e+02 3.24744e+02 Constr. rmsd 3.06013e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16919999 vol min/aver 0.279! load imb.: force 11.8% pme mesh/force 1.062 Step Time 16920000 33840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43166e+03 2.47719e+04 1.77832e+04 1.75276e+02 3.39602e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59816e+04 -2.99457e+03 -2.57391e+05 6.55625e+02 -1.43190e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56524e+04 -8.75381e+04 5.57752e+05 2.97884e+02 1.87168e+02 Constr. rmsd 2.95776e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16920999 vol min/aver 0.277! load imb.: force 6.9% pme mesh/force 1.065 Step Time 16921000 33842.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67047e+03 2.44569e+04 1.79086e+04 1.71958e+02 3.47007e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61036e+04 -2.39278e+03 -2.57927e+05 5.93989e+02 -1.42944e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55660e+04 -8.73781e+04 5.57623e+05 2.97421e+02 -7.43211e+00 Constr. rmsd 3.08407e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16921999 vol min/aver 0.287! load imb.: force 8.7% pme mesh/force 1.094 Step Time 16922000 33844.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69281e+03 2.45973e+04 1.79745e+04 1.62171e+02 3.39372e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60432e+04 -2.27129e+03 -2.58629e+05 5.98496e+02 -1.43438e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53005e+04 -8.81374e+04 5.57748e+05 2.96000e+02 -2.66317e+02 Constr. rmsd 3.04332e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16922999 vol min/aver 0.299! load imb.: force 13.5% pme mesh/force 1.104 Step Time 16923000 33846.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52927e+03 2.43938e+04 1.80182e+04 1.55494e+02 3.37686e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59037e+04 -2.76744e+03 -2.58147e+05 5.88602e+02 -1.43948e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54546e+04 -8.84938e+04 5.57784e+05 2.96825e+02 -4.57713e+01 Constr. rmsd 3.11859e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16923999 vol min/aver 0.322! load imb.: force 10.2% pme mesh/force 1.113 Step Time 16924000 33848.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51605e+03 2.39584e+04 1.79517e+04 2.03161e+02 3.50865e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61324e+04 -1.97490e+03 -2.59796e+05 6.13165e+02 -1.44887e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47193e+04 -9.01681e+04 5.57943e+05 2.92889e+02 4.78026e+02 Constr. rmsd 2.94038e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16924999 vol min/aver 0.305! load imb.: force 8.8% pme mesh/force 1.130 Step Time 16925000 33850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46862e+03 2.40166e+04 1.78549e+04 2.00745e+02 3.48202e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61536e+04 -1.97955e+03 -2.59674e+05 6.15829e+02 -1.44861e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51153e+04 -8.97455e+04 5.57736e+05 2.95009e+02 2.28441e+02 Constr. rmsd 2.96749e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16925999 vol min/aver 0.303! load imb.: force 12.0% pme mesh/force 1.116 Step Time 16926000 33852.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58598e+03 2.41619e+04 1.79019e+04 1.76835e+02 3.39557e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60369e+04 -2.70067e+03 -2.58387e+05 5.55047e+02 -1.44273e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50121e+04 -8.92612e+04 5.57745e+05 2.94456e+02 -3.69431e+02 Constr. rmsd 3.03430e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16926999 vol min/aver 0.309! load imb.: force 15.5% pme mesh/force 1.029 Step Time 16927000 33854.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47346e+03 2.40348e+04 1.78800e+04 2.02696e+02 3.39443e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60226e+04 -1.98129e+03 -2.59795e+05 6.38366e+02 -1.45130e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53972e+04 -8.97329e+04 5.57901e+05 2.96518e+02 4.63187e+02 Constr. rmsd 3.18809e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16927999 vol min/aver 0.297! load imb.: force 10.5% pme mesh/force 1.067 Step Time 16928000 33856.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44997e+03 2.44167e+04 1.78579e+04 1.84687e+02 3.39831e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58854e+04 -2.04931e+03 -2.59501e+05 6.11015e+02 -1.44746e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50269e+04 -8.97193e+04 5.57821e+05 2.94536e+02 -7.39828e+01 Constr. rmsd 2.90153e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16928999 vol min/aver 0.309! load imb.: force 14.8% pme mesh/force 1.030 Step Time 16929000 33858.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40159e+03 2.42500e+04 1.79694e+04 1.79041e+02 3.43264e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59666e+04 -2.52972e+03 -2.59391e+05 6.21433e+02 -1.45100e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51109e+04 -8.99891e+04 5.57964e+05 2.94985e+02 -4.19832e+02 Constr. rmsd 2.92502e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16929999 vol min/aver 0.326! load imb.: force 10.9% pme mesh/force 1.054 Step Time 16930000 33860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53652e+03 2.45668e+04 1.80348e+04 2.03530e+02 3.46189e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61155e+04 -2.14566e+03 -2.59562e+05 6.34423e+02 -1.44154e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50477e+04 -8.91061e+04 5.58129e+05 2.94647e+02 -1.07967e+02 Constr. rmsd 3.03602e-06 DD step 16930999 vol min/aver 0.347 load imb.: force 11.6% pme mesh/force 1.065 Step Time 16931000 33862.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48892e+03 2.37447e+04 1.78174e+04 1.67011e+02 3.47270e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63305e+04 -2.51698e+03 -2.59390e+05 6.58905e+02 -1.45227e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55492e+04 -8.96779e+04 5.58085e+05 2.97331e+02 5.96792e+01 Constr. rmsd 2.94160e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16931999 vol min/aver 0.316! load imb.: force 10.3% pme mesh/force 1.110 Step Time 16932000 33864.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50894e+03 2.42293e+04 1.77758e+04 1.62706e+02 3.34035e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62843e+04 -2.85157e+03 -2.58958e+05 6.39992e+02 -1.44868e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49995e+04 -8.98689e+04 5.58091e+05 2.94389e+02 -4.43269e+02 Constr. rmsd 3.03476e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16932999 vol min/aver 0.326! load imb.: force 10.3% pme mesh/force 1.132 Step Time 16933000 33866.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48515e+03 2.40707e+04 1.76822e+04 1.85198e+02 3.39202e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64069e+04 -2.46387e+03 -2.59223e+05 6.46935e+02 -1.44818e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46254e+04 -9.01924e+04 5.58128e+05 2.92387e+02 -7.00551e+01 Constr. rmsd 3.06809e-06 DD step 16933999 vol min/aver 0.337 load imb.: force 11.1% pme mesh/force 1.095 Step Time 16934000 33868.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57448e+03 2.45924e+04 1.76285e+04 2.03513e+02 3.42230e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62553e+04 -2.53147e+03 -2.58990e+05 6.97487e+02 -1.44148e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53298e+04 -8.88178e+04 5.58244e+05 2.96157e+02 2.52499e+02 Constr. rmsd 3.00973e-06 DD step 16934999 vol min/aver 0.336 load imb.: force 11.0% pme mesh/force 1.080 Step Time 16935000 33870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48274e+03 2.46146e+04 1.77382e+04 2.05352e+02 3.37434e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61369e+04 -2.61610e+03 -2.58938e+05 6.60302e+02 -1.44341e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49333e+04 -8.94081e+04 5.58085e+05 2.94035e+02 -2.41802e+02 Constr. rmsd 3.04706e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16935999 vol min/aver 0.348! load imb.: force 10.8% pme mesh/force 1.066 Step Time 16936000 33872.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51942e+03 2.45234e+04 1.78924e+04 1.70093e+02 3.48895e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64248e+04 -2.50179e+03 -2.58759e+05 6.79197e+02 -1.43562e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54253e+04 -8.81368e+04 5.58243e+05 2.96668e+02 5.86593e+01 Constr. rmsd 2.96924e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16936999 vol min/aver 0.335! load imb.: force 11.9% pme mesh/force 1.095 Step Time 16937000 33874.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36005e+03 2.46729e+04 1.77922e+04 1.73663e+02 3.36575e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62677e+04 -2.94470e+03 -2.58612e+05 6.09172e+02 -1.44315e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59566e+04 -8.83586e+04 5.58272e+05 2.99512e+02 -5.11306e+02 Constr. rmsd 2.98005e-06 DD step 16937999 vol min/aver 0.350 load imb.: force 10.1% pme mesh/force 1.086 Step Time 16938000 33876.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64712e+03 2.44956e+04 1.78534e+04 1.77720e+02 3.42420e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60902e+04 -2.42717e+03 -2.58391e+05 6.18695e+02 -1.43511e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56368e+04 -8.78746e+04 5.58306e+05 2.97800e+02 1.84915e+02 Constr. rmsd 3.24688e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16938999 vol min/aver 0.328! load imb.: force 9.6% pme mesh/force 1.075 Step Time 16939000 33878.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55830e+03 2.47444e+04 1.80785e+04 1.73470e+02 3.38007e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60578e+04 -2.72190e+03 -2.57738e+05 6.12830e+02 -1.42854e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57716e+04 -8.70824e+04 5.58404e+05 2.98522e+02 -4.76340e+02 Constr. rmsd 2.96819e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16939999 vol min/aver 0.334! load imb.: force 10.6% pme mesh/force 1.133 Step Time 16940000 33880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45749e+03 2.44827e+04 1.80499e+04 2.00952e+02 3.42009e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60459e+04 -1.93262e+03 -2.58579e+05 6.36826e+02 -1.43217e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49577e+04 -8.82598e+04 5.58448e+05 2.94165e+02 6.41085e+02 Constr. rmsd 2.92198e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16940999 vol min/aver 0.335! load imb.: force 9.2% pme mesh/force 1.074 Step Time 16941000 33882.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39829e+03 2.43843e+04 1.80546e+04 1.97793e+02 3.37474e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62367e+04 -2.70041e+03 -2.58360e+05 6.11637e+02 -1.43802e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52666e+04 -8.85354e+04 5.58522e+05 2.95818e+02 -1.78798e+01 Constr. rmsd 3.17808e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16941999 vol min/aver 0.325! load imb.: force 9.0% pme mesh/force 1.095 Step Time 16942000 33884.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48329e+03 2.46724e+04 1.81089e+04 1.57804e+02 3.47120e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62872e+04 -2.02811e+03 -2.59323e+05 6.29206e+02 -1.43541e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61529e+04 -8.73884e+04 5.58712e+05 3.00563e+02 5.58182e+02 Constr. rmsd 3.02393e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16942999 vol min/aver 0.327! load imb.: force 12.3% pme mesh/force 1.125 Step Time 16943000 33886.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50920e+03 2.44579e+04 1.79092e+04 1.86795e+02 3.42055e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63277e+04 -2.47021e+03 -2.58791e+05 6.12831e+02 -1.43837e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53162e+04 -8.85205e+04 5.58658e+05 2.96084e+02 1.53251e+02 Constr. rmsd 3.20160e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16943999 vol min/aver 0.335! load imb.: force 8.6% pme mesh/force 1.087 Step Time 16944000 33888.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47579e+03 2.40435e+04 1.77079e+04 1.98442e+02 3.47762e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63165e+04 -1.70547e+03 -2.60074e+05 5.97214e+02 -1.44962e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49415e+04 -9.00209e+04 5.58686e+05 2.94079e+02 2.97026e+02 Constr. rmsd 2.89293e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16944999 vol min/aver 0.330! load imb.: force 10.4% pme mesh/force 1.102 Step Time 16945000 33890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63080e+03 2.44730e+04 1.78479e+04 1.69050e+02 3.53208e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63227e+04 -2.43449e+03 -2.58617e+05 6.16049e+02 -1.43459e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60419e+04 -8.74176e+04 5.58476e+05 2.99968e+02 1.55992e+02 Constr. rmsd 3.03279e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16945999 vol min/aver 0.352! load imb.: force 7.8% pme mesh/force 1.097 Step Time 16946000 33892.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55005e+03 2.45620e+04 1.79658e+04 1.78625e+02 3.47272e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62970e+04 -2.95329e+03 -2.57708e+05 5.85383e+02 -1.43050e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58124e+04 -8.72372e+04 5.58622e+05 2.98740e+02 2.46236e+02 Constr. rmsd 3.13621e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16946999 vol min/aver 0.367! load imb.: force 9.8% pme mesh/force 1.106 Step Time 16947000 33894.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53214e+03 2.46186e+04 1.79453e+04 1.91325e+02 3.48635e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62487e+04 -2.32253e+03 -2.58869e+05 5.99104e+02 -1.43570e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53413e+04 -8.82291e+04 5.58651e+05 2.96219e+02 4.84755e+02 Constr. rmsd 3.06888e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16947999 vol min/aver 0.360! load imb.: force 10.3% pme mesh/force 1.094 Step Time 16948000 33896.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49003e+03 2.48450e+04 1.77733e+04 1.93369e+02 3.59861e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62836e+04 -2.34230e+03 -2.57962e+05 6.54309e+02 -1.42466e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61089e+04 -8.63570e+04 5.58574e+05 3.00327e+02 6.15551e+02 Constr. rmsd 2.96838e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16948999 vol min/aver 0.362! load imb.: force 10.3% pme mesh/force 1.099 Step Time 16949000 33898.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55454e+03 2.45322e+04 1.78424e+04 1.86099e+02 3.58303e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60988e+04 -2.70112e+03 -2.57730e+05 6.11297e+02 -1.43022e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63202e+04 -8.67022e+04 5.58583e+05 3.01458e+02 3.40076e+02 Constr. rmsd 3.11988e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16949999 vol min/aver 0.364! load imb.: force 13.6% pme mesh/force 1.076 Step Time 16950000 33900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32940e+03 2.44651e+04 1.78217e+04 2.09751e+02 3.47952e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60842e+04 -2.35856e+03 -2.58678e+05 6.09957e+02 -1.44037e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58342e+04 -8.82028e+04 5.58654e+05 2.98857e+02 1.02210e+02 Constr. rmsd 3.06216e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16950999 vol min/aver 0.347! load imb.: force 11.3% pme mesh/force 1.059 Step Time 16951000 33902.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45220e+03 2.44197e+04 1.77954e+04 1.61151e+02 3.45731e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61196e+04 -2.63311e+03 -2.58619e+05 6.19367e+02 -1.44228e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52817e+04 -8.89460e+04 5.58680e+05 2.95900e+02 -2.35584e+02 Constr. rmsd 2.92213e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16951999 vol min/aver 0.372! load imb.: force 12.4% pme mesh/force 1.099 Step Time 16952000 33904.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52238e+03 2.40946e+04 1.77624e+04 1.50172e+02 3.44818e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59750e+04 -2.11414e+03 -2.58996e+05 6.89946e+02 -1.44468e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58576e+04 -8.86101e+04 5.58769e+05 2.98982e+02 -9.20911e+01 Constr. rmsd 3.00870e-06 DD step 16952999 vol min/aver 0.355 load imb.: force 11.5% pme mesh/force 1.111 Step Time 16953000 33906.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49463e+03 2.43256e+04 1.78569e+04 2.28725e+02 3.37131e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59526e+04 -2.58764e+03 -2.58721e+05 6.16501e+02 -1.44463e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54233e+04 -8.90393e+04 5.58848e+05 2.96657e+02 -5.75150e+01 Constr. rmsd 3.07494e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16953999 vol min/aver 0.358! load imb.: force 9.7% pme mesh/force 1.091 Step Time 16954000 33908.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55985e+03 2.42909e+04 1.79918e+04 1.60466e+02 3.44301e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63850e+04 -2.42777e+03 -2.58835e+05 5.61400e+02 -1.43870e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.38268e+04 -9.00436e+04 5.58758e+05 2.88112e+02 -4.44348e+02 Constr. rmsd 2.93984e-06 DD step 16954999 vol min/aver 0.343 load imb.: force 12.2% pme mesh/force 1.120 Step Time 16955000 33910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45146e+03 2.40589e+04 1.76648e+04 1.61407e+02 3.41146e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63000e+04 -1.96300e+03 -2.59841e+05 6.46548e+02 -1.45109e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45950e+04 -9.05141e+04 5.58864e+05 2.92224e+02 -2.28246e+02 Constr. rmsd 3.00206e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16955999 vol min/aver 0.348! load imb.: force 13.8% pme mesh/force 1.101 Step Time 16956000 33912.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41226e+03 2.39431e+04 1.79301e+04 2.04129e+02 3.42279e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62114e+04 -1.72554e+03 -2.59572e+05 6.40518e+02 -1.44533e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56994e+04 -8.88337e+04 5.58871e+05 2.98135e+02 1.29579e+02 Constr. rmsd 3.01852e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16956999 vol min/aver 0.346! load imb.: force 23.1% pme mesh/force 1.025 Step Time 16957000 33914.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57528e+03 2.44428e+04 1.78262e+04 1.85210e+02 3.52569e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61476e+04 -2.00837e+03 -2.59749e+05 6.05547e+02 -1.44449e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57143e+04 -8.87347e+04 5.58998e+05 2.98215e+02 2.21607e+02 Constr. rmsd 3.00739e-06 DD step 16957999 vol min/aver 0.337 load imb.: force 8.7% pme mesh/force 1.117 Step Time 16958000 33916.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56101e+03 2.42759e+04 1.79615e+04 2.07200e+02 3.42924e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57975e+04 -2.72113e+03 -2.58501e+05 6.13641e+02 -1.44376e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52455e+04 -8.91304e+04 5.58858e+05 2.95706e+02 -1.61606e+02 Constr. rmsd 2.91437e-06 DD step 16958999 vol min/aver 0.351 load imb.: force 9.2% pme mesh/force 1.184 Step Time 16959000 33918.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40631e+03 2.44293e+04 1.79165e+04 1.82956e+02 3.43464e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58885e+04 -2.47913e+03 -2.57685e+05 6.21858e+02 -1.43284e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53120e+04 -8.79725e+04 5.58949e+05 2.96061e+02 3.52966e+01 Constr. rmsd 3.19952e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16959999 vol min/aver 0.325! load imb.: force 9.4% pme mesh/force 1.119 Step Time 16960000 33920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54409e+03 2.42172e+04 1.78939e+04 1.72947e+02 3.45473e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59120e+04 -2.36025e+03 -2.58404e+05 6.44823e+02 -1.43925e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55882e+04 -8.83366e+04 5.59155e+05 2.97540e+02 2.04524e+02 Constr. rmsd 2.95390e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16960999 vol min/aver 0.333! load imb.: force 8.1% pme mesh/force 1.105 Step Time 16961000 33922.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.73729e+03 2.46028e+04 1.79859e+04 1.82615e+02 3.41710e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58796e+04 -2.37655e+03 -2.58385e+05 6.23099e+02 -1.43334e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60322e+04 -8.73014e+04 5.59195e+05 2.99916e+02 -2.88060e+02 Constr. rmsd 2.98468e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16961999 vol min/aver 0.327! load imb.: force 9.8% pme mesh/force 1.112 Step Time 16962000 33924.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.76257e+03 2.43747e+04 1.77598e+04 1.94107e+02 3.45488e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60257e+04 -2.65960e+03 -2.57918e+05 6.11260e+02 -1.43394e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48091e+04 -8.85853e+04 5.59168e+05 2.93370e+02 -1.09462e+02 Constr. rmsd 2.96346e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16962999 vol min/aver 0.341! load imb.: force 11.8% pme mesh/force 1.076 Step Time 16963000 33926.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41237e+03 2.41290e+04 1.79433e+04 2.33369e+02 3.37915e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56735e+04 -2.55422e+03 -2.58121e+05 5.79765e+02 -1.44324e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50200e+04 -8.93043e+04 5.59174e+05 2.94499e+02 -5.38511e+01 Constr. rmsd 2.89838e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16963999 vol min/aver 0.347! load imb.: force 10.0% pme mesh/force 1.113 Step Time 16964000 33928.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61184e+03 2.42264e+04 1.78434e+04 1.70610e+02 3.36655e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57124e+04 -2.32970e+03 -2.58562e+05 6.60756e+02 -1.44300e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47371e+04 -8.95626e+04 5.59222e+05 2.92984e+02 -7.28597e+01 Constr. rmsd 2.85008e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16964999 vol min/aver 0.332! load imb.: force 10.5% pme mesh/force 1.102 Step Time 16965000 33930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56920e+03 2.40827e+04 1.77242e+04 1.39053e+02 3.49968e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60934e+04 -2.62153e+03 -2.58618e+05 5.96469e+02 -1.44534e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52976e+04 -8.92369e+04 5.59216e+05 2.95984e+02 1.24273e+02 Constr. rmsd 2.98307e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16965999 vol min/aver 0.327! load imb.: force 11.1% pme mesh/force 1.099 Step Time 16966000 33932.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60532e+03 2.44684e+04 1.79215e+04 1.97854e+02 3.41364e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58079e+04 -2.03307e+03 -2.58806e+05 6.17564e+02 -1.43807e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50120e+04 -8.87948e+04 5.59247e+05 2.94456e+02 -1.77276e+02 Constr. rmsd 2.95163e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16966999 vol min/aver 0.333! load imb.: force 9.7% pme mesh/force 1.117 Step Time 16967000 33934.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39009e+03 2.45395e+04 1.77754e+04 1.88207e+02 3.36467e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57344e+04 -2.64646e+03 -2.58507e+05 6.16314e+02 -1.44545e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58291e+04 -8.87158e+04 5.59248e+05 2.98829e+02 -5.35090e+02 Constr. rmsd 3.00132e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16967999 vol min/aver 0.343! load imb.: force 9.6% pme mesh/force 1.101 Step Time 16968000 33936.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49211e+03 2.41103e+04 1.78860e+04 2.11329e+02 3.33314e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55919e+04 -2.44854e+03 -2.58841e+05 6.03609e+02 -1.45061e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54540e+04 -8.96070e+04 5.59333e+05 2.96822e+02 -4.46577e+02 Constr. rmsd 2.98748e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16968999 vol min/aver 0.324! load imb.: force 9.8% pme mesh/force 1.114 Step Time 16969000 33938.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45637e+03 2.39199e+04 1.78190e+04 2.05855e+02 3.44300e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58706e+04 -2.36035e+03 -2.59476e+05 6.53808e+02 -1.45467e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53638e+04 -9.01036e+04 5.59410e+05 2.96339e+02 1.66579e+02 Constr. rmsd 3.08307e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16969999 vol min/aver 0.322! load imb.: force 10.4% pme mesh/force 1.082 Step Time 16970000 33940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57923e+03 2.43253e+04 1.76875e+04 1.97120e+02 3.34395e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59505e+04 -2.28030e+03 -2.59008e+05 5.98914e+02 -1.44605e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54424e+04 -8.91631e+04 5.59397e+05 2.96759e+02 -5.92130e+01 Constr. rmsd 3.11270e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16970999 vol min/aver 0.314! load imb.: force 10.2% pme mesh/force 1.129 Step Time 16971000 33942.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47006e+03 2.45500e+04 1.77606e+04 1.85306e+02 3.41236e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58297e+04 -2.08508e+03 -2.58653e+05 6.12821e+02 -1.43917e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58022e+04 -8.81146e+04 5.59521e+05 2.98686e+02 -2.09507e+02 Constr. rmsd 3.22249e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16971999 vol min/aver 0.310! load imb.: force 19.1% pme mesh/force 1.042 Step Time 16972000 33944.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48640e+03 2.42990e+04 1.78258e+04 1.82389e+02 3.45848e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56325e+04 -2.44297e+03 -2.58608e+05 6.23704e+02 -1.44543e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49437e+04 -8.95989e+04 5.59642e+05 2.94090e+02 7.23653e+01 Constr. rmsd 3.00147e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16972999 vol min/aver 0.311! load imb.: force 11.6% pme mesh/force 1.087 Step Time 16973000 33946.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41271e+03 2.41159e+04 1.77871e+04 1.85859e+02 3.32852e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58111e+04 -2.76072e+03 -2.58816e+05 6.61298e+02 -1.45275e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45263e+04 -9.07484e+04 5.59716e+05 2.91856e+02 -1.99666e+02 Constr. rmsd 2.94883e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16973999 vol min/aver 0.324! load imb.: force 9.8% pme mesh/force 1.056 Step Time 16974000 33948.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43809e+03 2.44388e+04 1.77936e+04 2.53361e+02 3.44541e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57443e+04 -2.28635e+03 -2.59032e+05 6.00446e+02 -1.44604e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47814e+04 -8.98229e+04 5.59855e+05 2.93222e+02 3.96265e+02 Constr. rmsd 2.92719e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16974999 vol min/aver 0.316! load imb.: force 10.2% pme mesh/force 1.116 Step Time 16975000 33950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46099e+03 2.40640e+04 1.77653e+04 1.36540e+02 3.41173e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60268e+04 -2.28191e+03 -2.60168e+05 6.09129e+02 -1.45976e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46850e+04 -9.12910e+04 5.59968e+05 2.92706e+02 -3.44362e+02 Constr. rmsd 2.97939e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16975999 vol min/aver 0.329! load imb.: force 11.3% pme mesh/force 1.061 Step Time 16976000 33952.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56497e+03 2.45118e+04 1.81011e+04 1.61702e+02 3.51301e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56937e+04 -2.69996e+03 -2.58674e+05 6.08160e+02 -1.44220e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45593e+04 -8.96606e+04 5.59874e+05 2.92033e+02 5.16087e+02 Constr. rmsd 2.99002e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16976999 vol min/aver 0.337! load imb.: force 10.6% pme mesh/force 1.096 Step Time 16977000 33954.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44450e+03 2.43496e+04 1.78511e+04 1.61160e+02 3.41297e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58102e+04 -2.41880e+03 -2.58907e+05 6.12430e+02 -1.44684e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50411e+04 -8.96425e+04 5.59872e+05 2.94612e+02 5.74898e+02 Constr. rmsd 3.04654e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16977999 vol min/aver 0.354! load imb.: force 10.0% pme mesh/force 1.078 Step Time 16978000 33956.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36819e+03 2.39389e+04 1.77977e+04 1.92636e+02 3.50012e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57544e+04 -2.59872e+03 -2.58966e+05 6.10638e+02 -1.45402e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50478e+04 -9.03545e+04 5.59990e+05 2.94648e+02 4.53074e+01 Constr. rmsd 2.88838e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16978999 vol min/aver 0.321! load imb.: force 9.3% pme mesh/force 1.098 Step Time 16979000 33958.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50272e+03 2.41701e+04 1.79708e+04 1.63178e+02 3.44790e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58749e+04 -2.31991e+03 -2.58569e+05 6.06103e+02 -1.44153e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57441e+04 -8.84091e+04 5.59912e+05 2.98375e+02 2.20053e+02 Constr. rmsd 3.17803e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16979999 vol min/aver 0.307! load imb.: force 10.0% pme mesh/force 1.126 Step Time 16980000 33960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52300e+03 2.43335e+04 1.78242e+04 1.96562e+02 3.28986e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55688e+04 -2.47547e+03 -2.58121e+05 6.05247e+02 -1.44255e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55446e+04 -8.87105e+04 5.59909e+05 2.97307e+02 -1.97079e+02 Constr. rmsd 2.91550e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16980999 vol min/aver 0.319! load imb.: force 12.0% pme mesh/force 1.091 Step Time 16981000 33962.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31990e+03 2.42855e+04 1.80215e+04 1.76718e+02 3.47846e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57792e+04 -3.00156e+03 -2.57934e+05 6.16666e+02 -1.44258e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51377e+04 -8.91202e+04 5.60001e+05 2.95128e+02 5.09912e+01 Constr. rmsd 2.88189e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16981999 vol min/aver 0.312! load imb.: force 11.3% pme mesh/force 1.169 Step Time 16982000 33964.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49402e+03 2.45284e+04 1.78405e+04 1.51872e+02 3.39241e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56107e+04 -2.33732e+03 -2.58307e+05 6.59539e+02 -1.43967e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49582e+04 -8.90090e+04 5.60034e+05 2.94168e+02 1.37707e+02 Constr. rmsd 3.12414e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16982999 vol min/aver 0.315! load imb.: force 15.8% pme mesh/force 1.053 Step Time 16983000 33966.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50051e+03 2.41502e+04 1.78538e+04 2.15590e+02 3.51445e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57618e+04 -2.12914e+03 -2.58661e+05 6.08660e+02 -1.44185e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47194e+04 -8.94659e+04 5.60034e+05 2.92890e+02 1.08677e+02 Constr. rmsd 2.81535e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16983999 vol min/aver 0.302! load imb.: force 10.2% pme mesh/force 1.123 Step Time 16984000 33968.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55647e+03 2.43224e+04 1.78926e+04 1.82022e+02 3.46280e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58859e+04 -2.20865e+03 -2.59642e+05 6.30581e+02 -1.44918e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58559e+04 -8.90621e+04 5.60076e+05 2.98973e+02 -2.06506e+02 Constr. rmsd 2.97458e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16984999 vol min/aver 0.287! load imb.: force 9.6% pme mesh/force 1.157 Step Time 16985000 33970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65215e+03 2.45835e+04 1.78122e+04 2.06701e+02 3.37075e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53932e+04 -2.44029e+03 -2.58398e+05 6.32941e+02 -1.44187e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56891e+04 -8.84982e+04 5.60127e+05 2.98080e+02 -4.10531e+02 Constr. rmsd 3.09638e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16985999 vol min/aver 0.304! load imb.: force 13.5% pme mesh/force 1.133 Step Time 16986000 33972.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48113e+03 2.46949e+04 1.80618e+04 1.62300e+02 3.47996e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56781e+04 -2.39501e+03 -2.58192e+05 6.92568e+02 -1.43337e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55299e+04 -8.78067e+04 5.60073e+05 2.97228e+02 -1.19478e+02 Constr. rmsd 3.07690e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16986999 vol min/aver 0.313! load imb.: force 9.7% pme mesh/force 1.091 Step Time 16987000 33974.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32427e+03 2.41445e+04 1.79828e+04 1.96756e+02 3.51806e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59276e+04 -2.15238e+03 -2.59563e+05 6.57040e+02 -1.44965e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52944e+04 -8.96701e+04 5.60023e+05 2.95968e+02 2.41488e+02 Constr. rmsd 3.16992e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 16987999 vol min/aver 0.315! load imb.: force 8.5% pme mesh/force 1.101 Step Time 16988000 33976.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66719e+03 2.43180e+04 1.79368e+04 1.86033e+02 3.40821e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58309e+04 -2.47694e+03 -2.58920e+05 6.24862e+02 -1.44425e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51440e+04 -8.92808e+04 5.60141e+05 2.95162e+02 -4.18960e+02 Constr. rmsd 3.05915e-06 DD step 16988999 vol min/aver 0.292 load imb.: force 11.1% pme mesh/force 1.081 Step Time 16989000 33978.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63344e+03 2.41505e+04 1.78105e+04 1.78048e+02 3.44131e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57942e+04 -2.65538e+03 -2.58688e+05 5.97346e+02 -1.44738e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52649e+04 -8.94727e+04 5.60147e+05 2.95810e+02 -2.74786e+02 Constr. rmsd 3.05959e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16989999 vol min/aver 0.316! load imb.: force 12.4% pme mesh/force 1.103 Step Time 16990000 33980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48053e+03 2.38755e+04 1.79203e+04 1.67235e+02 3.51601e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57159e+04 -2.74777e+03 -2.58926e+05 6.13171e+02 -1.45386e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54611e+04 -8.99245e+04 5.60150e+05 2.96860e+02 2.53801e+01 Constr. rmsd 3.08539e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16990999 vol min/aver 0.302! load imb.: force 11.1% pme mesh/force 1.105 Step Time 16991000 33982.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36654e+03 2.46669e+04 1.80419e+04 2.04239e+02 3.45850e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59465e+04 -2.29242e+03 -2.59012e+05 5.98874e+02 -1.44021e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54346e+04 -8.85869e+04 5.60220e+05 2.96718e+02 -1.13103e+01 Constr. rmsd 2.97130e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16991999 vol min/aver 0.311! load imb.: force 10.5% pme mesh/force 1.135 Step Time 16992000 33984.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66336e+03 2.41991e+04 1.80524e+04 2.00297e+02 3.52958e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58515e+04 -2.66572e+03 -2.58747e+05 6.22087e+02 -1.44294e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60373e+04 -8.82571e+04 5.60318e+05 2.99944e+02 -3.63510e+01 Constr. rmsd 3.06108e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16992999 vol min/aver 0.298! load imb.: force 7.6% pme mesh/force 1.096 Step Time 16993000 33986.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55932e+03 2.46013e+04 1.79857e+04 1.95499e+02 3.44287e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57806e+04 -2.64433e+03 -2.57833e+05 6.48430e+02 -1.43263e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61536e+04 -8.71097e+04 5.60386e+05 3.00566e+02 -2.82938e+02 Constr. rmsd 3.22135e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16993999 vol min/aver 0.289! load imb.: force 7.8% pme mesh/force 1.117 Step Time 16994000 33988.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48737e+03 2.47949e+04 1.80412e+04 1.42698e+02 3.44913e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57788e+04 -1.96618e+03 -2.58954e+05 6.03735e+02 -1.43622e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58550e+04 -8.77674e+04 5.60510e+05 2.98968e+02 -3.04307e+01 Constr. rmsd 3.04212e-06 DD step 16994999 vol min/aver 0.294 load imb.: force 11.5% pme mesh/force 1.116 Step Time 16995000 33990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58574e+03 2.44515e+04 1.79859e+04 1.63859e+02 3.43468e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59335e+04 -2.81698e+03 -2.57955e+05 6.43582e+02 -1.43573e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55423e+04 -8.80305e+04 5.60593e+05 2.97294e+02 1.45104e+02 Constr. rmsd 3.04527e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16995999 vol min/aver 0.306! load imb.: force 7.6% pme mesh/force 1.106 Step Time 16996000 33992.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42144e+03 2.43832e+04 1.80971e+04 1.69730e+02 3.46307e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60715e+04 -2.28793e+03 -2.59218e+05 6.30250e+02 -1.44269e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54118e+04 -8.88576e+04 5.60606e+05 2.96596e+02 3.61753e+02 Constr. rmsd 2.96319e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16996999 vol min/aver 0.313! load imb.: force 9.4% pme mesh/force 1.115 Step Time 16997000 33994.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57287e+03 2.46517e+04 1.76954e+04 2.16957e+02 3.46943e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61370e+04 -2.24794e+03 -2.59166e+05 6.86357e+02 -1.43984e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58978e+04 -8.80864e+04 5.60694e+05 2.99197e+02 7.70841e+02 Constr. rmsd 3.07047e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16997999 vol min/aver 0.333! load imb.: force 10.1% pme mesh/force 1.113 Step Time 16998000 33996.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62282e+03 2.43584e+04 1.79239e+04 1.66587e+02 3.52600e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61327e+04 -2.09994e+03 -2.58936e+05 6.18227e+02 -1.43687e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51720e+04 -8.85153e+04 5.60761e+05 2.95312e+02 3.63936e+02 Constr. rmsd 2.93338e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16998999 vol min/aver 0.315! load imb.: force 9.5% pme mesh/force 1.111 Step Time 16999000 33998.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55088e+03 2.45985e+04 1.78824e+04 1.68150e+02 3.43359e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57660e+04 -2.76598e+03 -2.58046e+05 6.34971e+02 -1.43777e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51611e+04 -8.86161e+04 5.60727e+05 2.95254e+02 -5.90786e+01 Constr. rmsd 3.04962e-06 DD step 16999999 vol min/aver 0.311 load imb.: force 9.4% pme mesh/force 1.122 Step Time 17000000 34000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51542e+03 2.45395e+04 1.79128e+04 1.62510e+02 3.36875e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58760e+04 -3.12947e+03 -2.57864e+05 6.53379e+02 -1.43965e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59169e+04 -8.80485e+04 5.60765e+05 2.99299e+02 -3.68185e+01 Constr. rmsd 3.06115e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17000999 vol min/aver 0.306! load imb.: force 10.4% pme mesh/force 1.105 Step Time 17001000 34002.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68171e+03 2.42653e+04 1.81018e+04 2.08227e+02 3.40622e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58701e+04 -2.12965e+03 -2.58820e+05 6.10678e+02 -1.43806e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45715e+04 -8.92342e+04 5.60804e+05 2.92098e+02 -5.62438e+02 Constr. rmsd 3.05012e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17001999 vol min/aver 0.304! load imb.: force 9.6% pme mesh/force 1.114 Step Time 17002000 34004.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26890e+03 2.43709e+04 1.79383e+04 2.04061e+02 3.50240e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59313e+04 -2.03565e+03 -2.59199e+05 5.92509e+02 -1.44426e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53225e+04 -8.91035e+04 5.60755e+05 2.96118e+02 1.49388e+02 Constr. rmsd 2.91466e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17002999 vol min/aver 0.310! load imb.: force 11.4% pme mesh/force 1.112 Step Time 17003000 34006.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.20331e+03 2.46177e+04 1.78964e+04 1.84120e+02 3.47151e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60844e+04 -1.81011e+03 -2.59100e+05 6.43603e+02 -1.43809e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51824e+04 -8.86268e+04 5.60796e+05 2.95368e+02 7.32728e+02 Constr. rmsd 3.20319e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17003999 vol min/aver 0.327! load imb.: force 9.1% pme mesh/force 1.125 Step Time 17004000 34008.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70305e+03 2.42225e+04 1.80732e+04 1.69171e+02 3.54005e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63952e+04 -2.10094e+03 -2.59630e+05 5.88370e+02 -1.44040e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60669e+04 -8.79728e+04 5.60718e+05 3.00102e+02 1.87541e+02 Constr. rmsd 3.12116e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17004999 vol min/aver 0.315! load imb.: force 12.5% pme mesh/force 1.071 Step Time 17005000 34010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33269e+03 2.40867e+04 1.80212e+04 1.86248e+02 3.44064e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63378e+04 -1.94804e+03 -2.59631e+05 6.27765e+02 -1.44546e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46141e+04 -8.99317e+04 5.60694e+05 2.92326e+02 1.59827e+02 Constr. rmsd 2.91003e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 17005999 vol min/aver 0.323! load imb.: force 11.7% pme mesh/force 1.141 Step Time 17006000 34012.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40657e+03 2.44104e+04 1.79918e+04 2.09770e+02 3.49047e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62527e+04 -1.98015e+03 -2.58757e+05 6.20837e+02 -1.43355e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54724e+04 -8.78822e+04 5.60844e+05 2.96920e+02 4.83134e+02 Constr. rmsd 2.99247e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17006999 vol min/aver 0.301! load imb.: force 13.4% pme mesh/force 1.121 Step Time 17007000 34014.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36627e+03 2.39311e+04 1.78860e+04 1.82800e+02 3.49417e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60118e+04 -1.91197e+03 -2.59176e+05 6.03262e+02 -1.44613e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51733e+04 -8.94396e+04 5.60811e+05 2.95319e+02 5.92966e+02 Constr. rmsd 2.92489e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17007999 vol min/aver 0.298! load imb.: force 8.1% pme mesh/force 1.163 Step Time 17008000 34016.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34839e+03 2.43151e+04 1.78839e+04 1.74913e+02 3.40910e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58605e+04 -1.85022e+03 -2.58874e+05 6.99328e+02 -1.44033e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48171e+04 -8.92156e+04 5.60745e+05 2.93413e+02 1.55730e+02 Constr. rmsd 2.95031e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17008999 vol min/aver 0.283! load imb.: force 11.1% pme mesh/force 1.139 Step Time 17009000 34018.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57292e+03 2.43989e+04 1.80456e+04 1.79557e+02 3.40069e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56252e+04 -2.21371e+03 -2.57935e+05 6.59459e+02 -1.43266e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51905e+04 -8.80755e+04 5.60751e+05 2.95411e+02 9.28478e+01 Constr. rmsd 2.98104e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17009999 vol min/aver 0.302! load imb.: force 10.5% pme mesh/force 1.080 Step Time 17010000 34020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45170e+03 2.42537e+04 1.80454e+04 2.25524e+02 3.35228e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61663e+04 -2.31120e+03 -2.58649e+05 5.99749e+02 -1.43865e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55512e+04 -8.83141e+04 5.61022e+05 2.97342e+02 6.20229e+00 Constr. rmsd 2.98918e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17010999 vol min/aver 0.302! load imb.: force 15.6% pme mesh/force 1.111 Step Time 17011000 34022.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39381e+03 2.44909e+04 1.77892e+04 1.73279e+02 3.47379e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60151e+04 -1.93699e+03 -2.58504e+05 6.36668e+02 -1.43468e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53194e+04 -8.81488e+04 5.61026e+05 2.96101e+02 2.61441e+02 Constr. rmsd 3.12111e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17011999 vol min/aver 0.304! load imb.: force 12.6% pme mesh/force 1.124 Step Time 17012000 34024.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58272e+03 2.42859e+04 1.78313e+04 2.17003e+02 3.48431e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60843e+04 -1.91026e+03 -2.59329e+05 6.49515e+02 -1.44105e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53048e+04 -8.87998e+04 5.61195e+05 2.96023e+02 -6.02200e+01 Constr. rmsd 3.03776e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17012999 vol min/aver 0.323! load imb.: force 10.8% pme mesh/force 1.125 Step Time 17013000 34026.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30092e+03 2.46009e+04 1.77383e+04 1.94206e+02 3.38602e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60773e+04 -2.58333e+03 -2.58949e+05 6.54120e+02 -1.44580e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57098e+04 -8.88706e+04 5.61204e+05 2.98191e+02 -2.12351e+01 Constr. rmsd 3.06335e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17013999 vol min/aver 0.299! load imb.: force 12.1% pme mesh/force 1.097 Step Time 17014000 34028.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72510e+03 2.41610e+04 1.78640e+04 2.02676e+02 3.42611e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63994e+04 -2.36857e+03 -2.58631e+05 6.16498e+02 -1.43605e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53713e+04 -8.82339e+04 5.61177e+05 2.96379e+02 -3.63144e+02 Constr. rmsd 2.94709e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17014999 vol min/aver 0.306! load imb.: force 8.0% pme mesh/force 1.070 Step Time 17015000 34030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39183e+03 2.44597e+04 1.81195e+04 1.88175e+02 3.45860e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58940e+04 -3.05986e+03 -2.58008e+05 5.98710e+02 -1.43957e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59527e+04 -8.80041e+04 5.61378e+05 2.99491e+02 -1.54390e+01 Constr. rmsd 3.03641e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17015999 vol min/aver 0.292! load imb.: force 12.1% pme mesh/force 1.095 Step Time 17016000 34032.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41272e+03 2.40254e+04 1.77778e+04 1.75886e+02 3.49651e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60864e+04 -2.72849e+03 -2.58494e+05 6.73012e+02 -1.44575e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63446e+04 -8.82300e+04 5.61359e+05 3.01589e+02 8.33147e+01 Constr. rmsd 3.06673e-06 DD step 17016999 vol min/aver 0.275 load imb.: force 11.1% pme mesh/force 1.086 Step Time 17017000 34034.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60384e+03 2.47282e+04 1.81118e+04 1.90287e+02 3.58994e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61633e+04 -2.99306e+03 -2.58456e+05 6.28358e+02 -1.43434e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58368e+04 -8.75970e+04 5.61456e+05 2.98871e+02 4.38305e+01 Constr. rmsd 2.93234e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17017999 vol min/aver 0.301! load imb.: force 9.6% pme mesh/force 1.082 Step Time 17018000 34036.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55379e+03 2.46201e+04 1.80501e+04 2.50957e+02 3.37673e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59401e+04 -2.43741e+03 -2.59000e+05 6.25752e+02 -1.44020e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58009e+04 -8.82192e+04 5.61389e+05 2.98679e+02 1.31682e+01 Constr. rmsd 2.95126e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17018999 vol min/aver 0.309! load imb.: force 11.1% pme mesh/force 1.114 Step Time 17019000 34038.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49857e+03 2.46224e+04 1.79318e+04 1.55650e+02 3.39486e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59419e+04 -2.86819e+03 -2.58135e+05 6.03763e+02 -1.43854e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56104e+04 -8.82437e+04 5.61419e+05 2.97659e+02 -4.20813e+01 Constr. rmsd 3.12635e-06 DD step 17019999 vol min/aver 0.284 load imb.: force 10.3% pme mesh/force 1.086 Step Time 17020000 34040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54137e+03 2.42887e+04 1.80420e+04 1.93516e+02 3.49543e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63130e+04 -2.70958e+03 -2.58603e+05 6.29861e+02 -1.43809e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55182e+04 -8.82909e+04 5.61551e+05 2.97165e+02 -7.55757e+01 Constr. rmsd 3.24133e-06 DD step 17020999 vol min/aver 0.292 load imb.: force 11.1% pme mesh/force 1.039 Step Time 17021000 34042.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58758e+03 2.43344e+04 1.80427e+04 1.82767e+02 3.50121e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59811e+04 -2.56686e+03 -2.58783e+05 6.19515e+02 -1.44100e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60834e+04 -8.80171e+04 5.61676e+05 3.00190e+02 -1.70858e+02 Constr. rmsd 3.05434e-06 DD step 17021999 vol min/aver 0.291 load imb.: force 9.2% pme mesh/force 1.106 Step Time 17022000 34044.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62324e+03 2.43978e+04 1.82521e+04 1.89108e+02 3.39982e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59006e+04 -2.75794e+03 -2.58626e+05 6.57797e+02 -1.43963e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60808e+04 -8.78825e+04 5.61561e+05 3.00177e+02 -6.02057e+02 Constr. rmsd 2.99215e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17022999 vol min/aver 0.291! load imb.: force 12.2% pme mesh/force 1.094 Step Time 17023000 34046.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47812e+03 2.40551e+04 1.79955e+04 1.95443e+02 3.48550e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60353e+04 -2.54993e+03 -2.58868e+05 6.51158e+02 -1.44522e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53875e+04 -8.91340e+04 5.61523e+05 2.96466e+02 -1.09968e+02 Constr. rmsd 3.00005e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17023999 vol min/aver 0.290! load imb.: force 10.8% pme mesh/force 1.111 Step Time 17024000 34048.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42623e+03 2.41302e+04 1.79079e+04 1.49769e+02 3.46764e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58996e+04 -2.41187e+03 -2.58988e+05 5.96940e+02 -1.44821e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58950e+04 -8.89265e+04 5.61623e+05 2.99182e+02 2.58787e+02 Constr. rmsd 3.01354e-06 DD step 17024999 vol min/aver 0.291 load imb.: force 13.5% pme mesh/force 1.066 Step Time 17025000 34050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53238e+03 2.44767e+04 1.79067e+04 1.95798e+02 3.58413e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63200e+04 -3.19231e+03 -2.58439e+05 6.22778e+02 -1.43993e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55911e+04 -8.84018e+04 5.61746e+05 2.97556e+02 4.26139e+01 Constr. rmsd 3.08250e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 17025999 vol min/aver 0.306! load imb.: force 10.6% pme mesh/force 1.106 Step Time 17026000 34052.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61862e+03 2.42539e+04 1.78342e+04 1.98471e+02 3.33811e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61597e+04 -2.03496e+03 -2.59512e+05 5.98112e+02 -1.44546e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55917e+04 -8.89543e+04 5.61789e+05 2.97559e+02 -7.04670e+01 Constr. rmsd 2.86699e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17026999 vol min/aver 0.300! load imb.: force 14.3% pme mesh/force 1.106 Step Time 17027000 34054.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40899e+03 2.44754e+04 1.79210e+04 1.75905e+02 3.47638e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59637e+04 -1.99358e+03 -2.59829e+05 6.37464e+02 -1.44764e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51530e+04 -8.96110e+04 5.61886e+05 2.95210e+02 1.35915e+02 Constr. rmsd 3.01085e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17027999 vol min/aver 0.308! load imb.: force 10.0% pme mesh/force 1.103 Step Time 17028000 34056.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46790e+03 2.44182e+04 1.79289e+04 1.73977e+02 3.52187e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59749e+04 -2.45230e+03 -2.59263e+05 6.46751e+02 -1.44583e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55409e+04 -8.90416e+04 5.61925e+05 2.97287e+02 5.13040e+01 Constr. rmsd 3.05212e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 17028999 vol min/aver 0.306! load imb.: force 10.4% pme mesh/force 1.056 Step Time 17029000 34058.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47439e+03 2.41659e+04 1.78747e+04 2.08485e+02 3.53600e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61675e+04 -2.67991e+03 -2.59042e+05 5.83396e+02 -1.44711e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60317e+04 -8.86798e+04 5.62029e+05 2.99914e+02 2.66266e+02 Constr. rmsd 3.19893e-06 DD step 17029999 vol min/aver 0.326 load imb.: force 12.5% pme mesh/force 1.092 Step Time 17030000 34060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67623e+03 2.42444e+04 1.79122e+04 1.96615e+02 3.45152e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61591e+04 -2.30305e+03 -2.59092e+05 6.34383e+02 -1.44121e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51916e+04 -8.89290e+04 5.61991e+05 2.95417e+02 -1.47615e+02 Constr. rmsd 2.97575e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17030999 vol min/aver 0.317! load imb.: force 12.2% pme mesh/force 1.064 Step Time 17031000 34062.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65095e+03 2.44313e+04 1.79669e+04 1.54957e+02 3.44941e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58936e+04 -2.75119e+03 -2.58627e+05 6.28686e+02 -1.44202e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51752e+04 -8.90272e+04 5.61980e+05 2.95329e+02 -1.31920e+02 Constr. rmsd 2.96411e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17031999 vol min/aver 0.345! load imb.: force 9.1% pme mesh/force 1.077 Step Time 17032000 34064.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50815e+03 2.41711e+04 1.79188e+04 1.76749e+02 3.44747e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62340e+04 -2.29546e+03 -2.59753e+05 6.34786e+02 -1.44957e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48664e+04 -9.00908e+04 5.61936e+05 2.93676e+02 2.31953e+02 Constr. rmsd 3.02674e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 17032999 vol min/aver 0.331! load imb.: force 10.8% pme mesh/force 1.087 Step Time 17033000 34066.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37937e+03 2.40507e+04 1.78988e+04 1.68946e+02 3.45146e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63355e+04 -1.83968e+03 -2.60158e+05 6.48954e+02 -1.45064e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54208e+04 -8.96428e+04 5.61989e+05 2.96644e+02 1.63389e+02 Constr. rmsd 3.03342e-06 DD step 17033999 vol min/aver 0.327 load imb.: force 9.6% pme mesh/force 1.068 Step Time 17034000 34068.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49765e+03 2.44295e+04 1.78412e+04 2.22296e+02 3.40375e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61420e+04 -2.43586e+03 -2.59047e+05 6.63321e+02 -1.44283e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56885e+04 -8.85946e+04 5.61979e+05 2.98077e+02 1.81024e+02 Constr. rmsd 3.01765e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17034999 vol min/aver 0.332! load imb.: force 9.7% pme mesh/force 1.084 Step Time 17035000 34070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37704e+03 2.47249e+04 1.80710e+04 1.96658e+02 3.37715e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61214e+04 -1.66666e+03 -2.59900e+05 6.55014e+02 -1.44044e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55202e+04 -8.85234e+04 5.62117e+05 2.97176e+02 3.36192e+02 Constr. rmsd 3.13082e-06 DD step 17035999 vol min/aver 0.332 load imb.: force 8.4% pme mesh/force 1.102 Step Time 17036000 34072.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41139e+03 2.42681e+04 1.77047e+04 1.83694e+02 3.45278e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61413e+04 -2.58989e+03 -2.58747e+05 6.18004e+02 -1.44557e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50882e+04 -8.94683e+04 5.62077e+05 2.94864e+02 1.82291e+02 Constr. rmsd 3.03477e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17036999 vol min/aver 0.332! load imb.: force 11.4% pme mesh/force 1.067 Step Time 17037000 34074.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40349e+03 2.43960e+04 1.78982e+04 1.85145e+02 3.45980e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61473e+04 -2.36711e+03 -2.58998e+05 6.51635e+02 -1.44223e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50965e+04 -8.91268e+04 5.62250e+05 2.94908e+02 5.89667e+02 Constr. rmsd 3.02827e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17037999 vol min/aver 0.353! load imb.: force 9.0% pme mesh/force 1.088 Step Time 17038000 34076.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36132e+03 2.44656e+04 1.78102e+04 1.59528e+02 3.42679e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59216e+04 -2.74969e+03 -2.58782e+05 6.67903e+02 -1.44718e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48444e+04 -8.98740e+04 5.62221e+05 2.93559e+02 -1.88453e+02 Constr. rmsd 3.07334e-06 DD step 17038999 vol min/aver 0.342 load imb.: force 9.2% pme mesh/force 1.065 Step Time 17039000 34078.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60553e+03 2.40193e+04 1.78191e+04 1.91689e+02 3.38199e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60009e+04 -2.37963e+03 -2.59034e+05 6.29614e+02 -1.44765e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47121e+04 -9.00531e+04 5.62192e+05 2.92850e+02 -7.28784e+01 Constr. rmsd 3.00217e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17039999 vol min/aver 0.360! load imb.: force 8.2% pme mesh/force 1.107 Step Time 17040000 34080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55589e+03 2.44853e+04 1.77953e+04 2.20242e+02 3.33909e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58517e+04 -2.18616e+03 -2.59208e+05 6.69839e+02 -1.44477e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53133e+04 -8.91638e+04 5.62238e+05 2.96069e+02 -1.32881e+02 Constr. rmsd 2.92333e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17040999 vol min/aver 0.373! load imb.: force 11.5% pme mesh/force 1.076 Step Time 17041000 34082.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27639e+03 2.40592e+04 1.78876e+04 1.64914e+02 3.49714e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58269e+04 -2.00367e+03 -2.59966e+05 6.76795e+02 -1.45580e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47924e+04 -9.07879e+04 5.62199e+05 2.93280e+02 5.64889e+02 Constr. rmsd 2.96651e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17041999 vol min/aver 0.368! load imb.: force 9.5% pme mesh/force 1.089 Step Time 17042000 34084.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48716e+03 2.43178e+04 1.78159e+04 1.97936e+02 3.37498e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56596e+04 -1.81998e+03 -2.60078e+05 6.29661e+02 -1.45415e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49208e+04 -9.04941e+04 5.62385e+05 2.93968e+02 2.97474e+02 Constr. rmsd 2.87144e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17042999 vol min/aver 0.368! load imb.: force 10.2% pme mesh/force 1.106 Step Time 17043000 34086.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50675e+03 2.47164e+04 1.77728e+04 1.85077e+02 3.48536e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58849e+04 -2.55376e+03 -2.59004e+05 6.33415e+02 -1.44373e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47727e+04 -8.96007e+04 5.62294e+05 2.93175e+02 1.42632e+02 Constr. rmsd 3.09302e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 17043999 vol min/aver 0.369! load imb.: force 11.8% pme mesh/force 1.096 Step Time 17044000 34088.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52724e+03 2.44002e+04 1.80345e+04 2.06958e+02 3.50225e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58156e+04 -1.40830e+03 -2.59090e+05 6.19779e+02 -1.43392e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61562e+04 -8.72359e+04 5.62265e+05 3.00581e+02 6.98230e+02 Constr. rmsd 3.11165e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17044999 vol min/aver 0.352! load imb.: force 11.3% pme mesh/force 1.077 Step Time 17045000 34090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56609e+03 2.42467e+04 1.80983e+04 2.07510e+02 3.40073e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56270e+04 -1.86663e+03 -2.59185e+05 6.37459e+02 -1.44268e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51918e+04 -8.90765e+04 5.62327e+05 2.95418e+02 5.40729e+02 Constr. rmsd 2.96458e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17045999 vol min/aver 0.336! load imb.: force 9.2% pme mesh/force 1.061 Step Time 17046000 34092.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38760e+03 2.43962e+04 1.80352e+04 1.80586e+02 3.34007e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57182e+04 -2.97480e+03 -2.58266e+05 6.24633e+02 -1.44559e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51185e+04 -8.94402e+04 5.62441e+05 2.95026e+02 6.48913e+01 Constr. rmsd 3.15551e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17046999 vol min/aver 0.345! load imb.: force 11.3% pme mesh/force 1.046 Step Time 17047000 34094.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45475e+03 2.42787e+04 1.78868e+04 1.76118e+02 3.42794e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56894e+04 -2.01400e+03 -2.58978e+05 6.80377e+02 -1.44398e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45037e+04 -8.98942e+04 5.62481e+05 2.91735e+02 1.50509e+02 Constr. rmsd 2.93850e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17047999 vol min/aver 0.338! load imb.: force 9.4% pme mesh/force 1.086 Step Time 17048000 34096.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38196e+03 2.43518e+04 1.80318e+04 1.93049e+02 3.57295e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57919e+04 -2.32731e+03 -2.58417e+05 6.15507e+02 -1.43806e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59386e+04 -8.78670e+04 5.62539e+05 2.99416e+02 2.12586e+02 Constr. rmsd 2.99832e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17048999 vol min/aver 0.328! load imb.: force 12.2% pme mesh/force 1.090 Step Time 17049000 34098.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47771e+03 2.42547e+04 1.80616e+04 2.05727e+02 3.48688e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56967e+04 -2.64153e+03 -2.57657e+05 6.58428e+02 -1.43457e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59716e+04 -8.74850e+04 5.62500e+05 2.99592e+02 3.68548e+01 Constr. rmsd 3.14600e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17049999 vol min/aver 0.333! load imb.: force 10.2% pme mesh/force 1.080 Step Time 17050000 34100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56379e+03 2.42211e+04 1.79379e+04 2.00247e+02 3.41112e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55336e+04 -1.83928e+03 -2.59114e+05 6.59523e+02 -1.44427e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50064e+04 -8.94201e+04 5.62699e+05 2.94426e+02 -1.48432e+02 Constr. rmsd 3.03108e-06 DD step 17050999 vol min/aver 0.344 load imb.: force 10.5% pme mesh/force 1.078 Step Time 17051000 34102.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42957e+03 2.43411e+04 1.79644e+04 2.44130e+02 3.39606e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56159e+04 -2.18684e+03 -2.59623e+05 5.87370e+02 -1.45231e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54766e+04 -8.97546e+04 5.62763e+05 2.96943e+02 -1.36314e+02 Constr. rmsd 3.10782e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17051999 vol min/aver 0.340! load imb.: force 13.0% pme mesh/force 1.058 Step Time 17052000 34104.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46703e+03 2.40545e+04 1.79818e+04 2.03617e+02 3.52075e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55829e+04 -2.42235e+03 -2.58546e+05 6.44741e+02 -1.44513e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56517e+04 -8.88611e+04 5.62774e+05 2.97880e+02 4.56244e+02 Constr. rmsd 3.00820e-06 DD step 17052999 vol min/aver 0.296 load imb.: force 13.5% pme mesh/force 1.045 Step Time 17053000 34106.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65187e+03 2.41151e+04 1.79130e+04 2.12911e+02 3.52353e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56573e+04 -1.84027e+03 -2.59926e+05 6.48092e+02 -1.45044e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52561e+04 -8.97881e+04 5.62714e+05 2.95762e+02 -6.79470e+01 Constr. rmsd 2.96924e-06 DD step 17053999 vol min/aver 0.313 load imb.: force 10.8% pme mesh/force 1.083 Step Time 17054000 34108.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45688e+03 2.42445e+04 1.77122e+04 1.72969e+02 3.40339e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56290e+04 -2.25978e+03 -2.58874e+05 6.29844e+02 -1.44885e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51737e+04 -8.97117e+04 5.62773e+05 2.95322e+02 -3.49453e+02 Constr. rmsd 2.92190e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 17054999 vol min/aver 0.301! load imb.: force 13.9% pme mesh/force 1.086 Step Time 17055000 34110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57081e+03 2.47495e+04 1.79250e+04 1.70410e+02 3.37367e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.52553e+04 -1.81316e+03 -2.58465e+05 6.37445e+02 -1.43596e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52066e+04 -8.83897e+04 5.62753e+05 2.95497e+02 -1.05321e+02 Constr. rmsd 2.94580e-06 DD step 17055999 vol min/aver 0.295 load imb.: force 9.6% pme mesh/force 1.108 Step Time 17056000 34112.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57566e+03 2.43522e+04 1.79596e+04 1.88151e+02 3.36921e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54157e+04 -2.77336e+03 -2.57375e+05 6.05914e+02 -1.43682e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55749e+04 -8.81067e+04 5.62770e+05 2.97469e+02 -8.64760e+01 Constr. rmsd 3.12149e-06 DD step 17056999 vol min/aver 0.277 load imb.: force 11.8% pme mesh/force 1.063 Step Time 17057000 34114.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49092e+03 2.46690e+04 1.80988e+04 2.08538e+02 3.41344e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53190e+04 -2.62835e+03 -2.57395e+05 6.29857e+02 -1.43194e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56150e+04 -8.75790e+04 5.62862e+05 2.97683e+02 3.03133e+02 Constr. rmsd 2.98910e-06 DD step 17057999 vol min/aver 0.265 load imb.: force 9.6% pme mesh/force 1.087 Step Time 17058000 34116.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31185e+03 2.48047e+04 1.79850e+04 1.74352e+02 3.42498e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54612e+04 -2.84248e+03 -2.57432e+05 6.21455e+02 -1.43491e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51190e+04 -8.83723e+04 5.62943e+05 2.95029e+02 1.03779e+02 Constr. rmsd 3.03427e-06 DD step 17058999 vol min/aver 0.266 load imb.: force 9.7% pme mesh/force 1.057 Step Time 17059000 34118.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32421e+03 2.47679e+04 1.81464e+04 1.97166e+02 3.41701e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53363e+04 -2.29789e+03 -2.58651e+05 6.38201e+02 -1.44122e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41681e+04 -8.99539e+04 5.63079e+05 2.89939e+02 1.62835e+02 Constr. rmsd 2.96400e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17059999 vol min/aver 0.258! load imb.: force 8.0% pme mesh/force 1.069 Step Time 17060000 34120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33561e+03 2.44681e+04 1.80470e+04 1.60052e+02 3.44900e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54993e+04 -1.84877e+03 -2.59399e+05 6.72572e+02 -1.44616e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55486e+04 -8.90672e+04 5.63119e+05 2.97328e+02 2.96843e+02 Constr. rmsd 2.96409e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17060999 vol min/aver 0.254! load imb.: force 11.1% pme mesh/force 1.109 Step Time 17061000 34122.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55335e+03 2.45935e+04 1.81498e+04 1.91473e+02 3.39135e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53181e+04 -2.63897e+03 -2.58200e+05 6.30987e+02 -1.44010e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49471e+04 -8.90634e+04 5.63107e+05 2.94109e+02 -4.32713e+02 Constr. rmsd 3.05550e-06 DD step 17061999 vol min/aver 0.269 load imb.: force 12.6% pme mesh/force 1.083 Step Time 17062000 34124.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47148e+03 2.40520e+04 1.81412e+04 2.12605e+02 3.55076e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54931e+04 -1.79682e+03 -2.58710e+05 6.48112e+02 -1.43937e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52906e+04 -8.86466e+04 5.63029e+05 2.95947e+02 9.34651e+01 Constr. rmsd 2.90689e-06 DD step 17062999 vol min/aver 0.263 load imb.: force 10.1% pme mesh/force 1.077 Step Time 17063000 34126.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56986e+03 2.40139e+04 1.81535e+04 1.79298e+02 3.35562e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54851e+04 -1.93530e+03 -2.59420e+05 6.28152e+02 -1.44970e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52148e+04 -8.97553e+04 5.63401e+05 2.95541e+02 3.24627e+02 Constr. rmsd 2.89954e-06 DD step 17063999 vol min/aver 0.274 load imb.: force 12.0% pme mesh/force 1.058 Step Time 17064000 34128.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51775e+03 2.40140e+04 1.80053e+04 1.66185e+02 3.41970e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54744e+04 -2.87106e+03 -2.58157e+05 6.35103e+02 -1.44796e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55678e+04 -8.92281e+04 5.63386e+05 2.97431e+02 1.45772e+02 Constr. rmsd 2.98547e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 17064999 vol min/aver 0.271! load imb.: force 19.1% pme mesh/force 1.036 Step Time 17065000 34130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39453e+03 2.43711e+04 1.78947e+04 1.93138e+02 3.43317e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55348e+04 -2.90550e+03 -2.58445e+05 6.19279e+02 -1.44910e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54273e+04 -8.94822e+04 5.63376e+05 2.96679e+02 -2.73555e+02 Constr. rmsd 2.93840e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17065999 vol min/aver 0.294! load imb.: force 12.2% pme mesh/force 1.083 Step Time 17066000 34132.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63217e+03 2.42377e+04 1.79289e+04 2.02414e+02 3.39712e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55103e+04 -2.38393e+03 -2.58017e+05 6.11812e+02 -1.43880e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57737e+04 -8.81064e+04 5.63252e+05 2.98533e+02 -4.14893e+01 Constr. rmsd 3.05209e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17066999 vol min/aver 0.322! load imb.: force 11.4% pme mesh/force 1.067 Step Time 17067000 34134.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58741e+03 2.44323e+04 1.78571e+04 1.86858e+02 3.42822e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57740e+04 -3.03455e+03 -2.57342e+05 5.89633e+02 -1.43521e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53644e+04 -8.81562e+04 5.63355e+05 2.96342e+02 -5.50121e+02 Constr. rmsd 3.01123e-06 DD step 17067999 vol min/aver 0.318 load imb.: force 11.1% pme mesh/force 1.085 Step Time 17068000 34136.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68195e+03 2.47300e+04 1.79682e+04 1.85066e+02 3.52573e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56717e+04 -3.09080e+03 -2.57371e+05 6.16072e+02 -1.43083e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57696e+04 -8.73133e+04 5.63380e+05 2.98511e+02 3.34963e+01 Constr. rmsd 3.16862e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17068999 vol min/aver 0.292! load imb.: force 11.7% pme mesh/force 1.096 Step Time 17069000 34138.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43694e+03 2.43997e+04 1.79199e+04 2.24608e+02 3.42665e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55745e+04 -3.16190e+03 -2.57143e+05 6.16463e+02 -1.43706e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53444e+04 -8.83613e+04 5.63425e+05 2.96235e+02 -5.85225e+02 Constr. rmsd 3.01693e-06 DD step 17069999 vol min/aver 0.316 load imb.: force 8.4% pme mesh/force 1.078 Step Time 17070000 34140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52177e+03 2.45829e+04 1.79627e+04 1.67377e+02 3.32245e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.52424e+04 -2.60728e+03 -2.58022e+05 6.27620e+02 -1.44202e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57370e+04 -8.84653e+04 5.63458e+05 2.98337e+02 -2.02263e+02 Constr. rmsd 3.10986e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17070999 vol min/aver 0.281! load imb.: force 10.7% pme mesh/force 1.079 Step Time 17071000 34142.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47678e+03 2.42637e+04 1.80491e+04 1.40203e+02 3.39868e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54654e+04 -1.95447e+03 -2.59002e+05 6.07835e+02 -1.44555e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53463e+04 -8.92083e+04 5.63489e+05 2.96245e+02 5.20840e+00 Constr. rmsd 2.93983e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17071999 vol min/aver 0.298! load imb.: force 11.4% pme mesh/force 1.079 Step Time 17072000 34144.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30971e+03 2.45274e+04 1.79194e+04 1.48563e+02 3.36524e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56037e+04 -2.57004e+03 -2.58205e+05 5.79001e+02 -1.44322e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49011e+04 -8.94204e+04 5.63348e+05 2.93862e+02 -2.83465e+02 Constr. rmsd 3.06139e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 17072999 vol min/aver 0.297! load imb.: force 11.1% pme mesh/force 1.054 Step Time 17073000 34146.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39263e+03 2.41730e+04 1.79418e+04 2.06381e+02 3.43646e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56816e+04 -2.38974e+03 -2.58526e+05 6.25561e+02 -1.44459e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53549e+04 -8.91038e+04 5.63448e+05 2.96291e+02 -2.38551e+01 Constr. rmsd 2.97152e-06 DD step 17073999 vol min/aver 0.299 load imb.: force 10.9% pme mesh/force 1.090 Step Time 17074000 34148.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47805e+03 2.44752e+04 1.80142e+04 1.78512e+02 3.32507e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.52913e+04 -1.54959e+03 -2.59221e+05 6.45618e+02 -1.44363e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54307e+04 -8.89322e+04 5.63575e+05 2.96697e+02 -2.71092e+02 Constr. rmsd 3.04203e-06 DD step 17074999 vol min/aver 0.302 load imb.: force 9.7% pme mesh/force 1.072 Step Time 17075000 34150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38338e+03 2.42535e+04 1.79369e+04 1.90285e+02 3.42221e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55110e+04 -1.64749e+03 -2.58851e+05 6.08433e+02 -1.44193e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42896e+04 -8.99033e+04 5.63595e+05 2.90589e+02 1.75128e+02 Constr. rmsd 2.84608e-06 DD step 17075999 vol min/aver 0.304 load imb.: force 8.8% pme mesh/force 1.061 Step Time 17076000 34152.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44929e+03 2.44871e+04 1.78143e+04 1.62384e+02 3.34559e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.52458e+04 -2.79708e+03 -2.58180e+05 5.80597e+02 -1.44892e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43045e+04 -9.05873e+04 5.63607e+05 2.90669e+02 -8.54564e+01 Constr. rmsd 2.91793e-06 DD step 17076999 vol min/aver 0.305 load imb.: force 8.1% pme mesh/force 1.104 Step Time 17077000 34154.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50180e+03 2.39728e+04 1.80308e+04 1.67537e+02 3.46704e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55400e+04 -2.03645e+03 -2.58900e+05 6.16913e+02 -1.44640e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43144e+04 -9.03252e+04 5.63640e+05 2.90722e+02 -4.29875e+01 Constr. rmsd 2.92063e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17077999 vol min/aver 0.288! load imb.: force 9.9% pme mesh/force 1.099 Step Time 17078000 34156.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37823e+03 2.46197e+04 1.82713e+04 1.50464e+02 3.45207e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55250e+04 -2.17603e+03 -2.58746e+05 5.85080e+02 -1.43940e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54005e+04 -8.85394e+04 5.63588e+05 2.96536e+02 -1.72921e+02 Constr. rmsd 2.93859e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17078999 vol min/aver 0.317! load imb.: force 10.5% pme mesh/force 1.077 Step Time 17079000 34158.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43923e+03 2.43017e+04 1.78708e+04 1.97436e+02 3.39188e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54715e+04 -2.50359e+03 -2.58758e+05 5.58872e+02 -1.45030e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52766e+04 -8.97539e+04 5.63618e+05 2.95872e+02 -4.22391e+02 Constr. rmsd 2.91260e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17079999 vol min/aver 0.314! load imb.: force 8.1% pme mesh/force 1.087 Step Time 17080000 34160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30832e+03 2.42896e+04 1.81503e+04 2.11114e+02 3.43131e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55964e+04 -2.54575e+03 -2.58643e+05 6.08584e+02 -1.44593e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52856e+04 -8.93072e+04 5.63662e+05 2.95920e+02 1.41990e+02 Constr. rmsd 3.06488e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17080999 vol min/aver 0.303! load imb.: force 9.9% pme mesh/force 1.074 Step Time 17081000 34162.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.76342e+03 2.40575e+04 1.78959e+04 1.94162e+02 3.47581e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56137e+04 -2.27178e+03 -2.58827e+05 6.16540e+02 -1.44481e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54263e+04 -8.90550e+04 5.63900e+05 2.96673e+02 1.42182e+02 Constr. rmsd 3.00017e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17081999 vol min/aver 0.279! load imb.: force 11.5% pme mesh/force 1.073 Step Time 17082000 34164.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37479e+03 2.40072e+04 1.79140e+04 1.74246e+02 3.43596e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57964e+04 -2.28219e+03 -2.58926e+05 6.14777e+02 -1.44891e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46756e+04 -9.02157e+04 5.63937e+05 2.92655e+02 -1.94088e+02 Constr. rmsd 2.86623e-06 DD step 17082999 vol min/aver 0.259 load imb.: force 11.6% pme mesh/force 1.139 Step Time 17083000 34166.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47264e+03 2.43299e+04 1.78354e+04 1.88551e+02 3.42815e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56677e+04 -2.09591e+03 -2.58608e+05 6.32980e+02 -1.44149e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58037e+04 -8.83449e+04 5.63724e+05 2.98694e+02 2.87968e+02 Constr. rmsd 3.05047e-06 DD step 17083999 vol min/aver 0.262 load imb.: force 12.8% pme mesh/force 1.096 Step Time 17084000 34168.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62095e+03 2.43862e+04 1.79738e+04 1.86777e+02 3.48744e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58487e+04 -2.58270e+03 -2.59059e+05 6.29109e+02 -1.44509e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54532e+04 -8.90558e+04 5.63759e+05 2.96818e+02 2.14241e+02 Constr. rmsd 2.91123e-06 DD step 17084999 vol min/aver 0.258 load imb.: force 9.5% pme mesh/force 1.069 Step Time 17085000 34170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53432e+03 2.44127e+04 1.81196e+04 2.00321e+02 3.43579e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58514e+04 -2.60600e+03 -2.58708e+05 5.95739e+02 -1.44164e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54655e+04 -8.86987e+04 5.63729e+05 2.96883e+02 -3.84341e+02 Constr. rmsd 2.97705e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17085999 vol min/aver 0.268! load imb.: force 10.2% pme mesh/force 1.133 Step Time 17086000 34172.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44581e+03 2.44505e+04 1.79508e+04 2.20931e+02 3.38582e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59726e+04 -2.02925e+03 -2.59158e+05 6.07253e+02 -1.44154e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61604e+04 -8.79934e+04 5.63905e+05 3.00603e+02 2.08247e+01 Constr. rmsd 2.98984e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 17086999 vol min/aver 0.310! load imb.: force 10.3% pme mesh/force 1.088 Step Time 17087000 34174.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52960e+03 2.44360e+04 1.79946e+04 1.42084e+02 3.39057e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55510e+04 -2.43140e+03 -2.58450e+05 6.30036e+02 -1.44207e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54658e+04 -8.87415e+04 5.64090e+05 2.96885e+02 1.70543e+02 Constr. rmsd 2.93632e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17087999 vol min/aver 0.321! load imb.: force 8.8% pme mesh/force 1.136 Step Time 17088000 34176.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37123e+03 2.44103e+04 1.80148e+04 1.84066e+02 3.43287e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56525e+04 -2.80765e+03 -2.58164e+05 5.96427e+02 -1.44309e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51416e+04 -8.91679e+04 5.64156e+05 2.95149e+02 5.82278e+01 Constr. rmsd 2.86978e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17088999 vol min/aver 0.323! load imb.: force 11.4% pme mesh/force 1.072 Step Time 17089000 34178.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48940e+03 2.41329e+04 1.78693e+04 1.93651e+02 3.38187e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59054e+04 -3.38919e+03 -2.57984e+05 6.66449e+02 -1.44734e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55692e+04 -8.91648e+04 5.64202e+05 2.97438e+02 -4.87502e+02 Constr. rmsd 2.99705e-06 DD step 17089999 vol min/aver 0.311 load imb.: force 9.7% pme mesh/force 1.095 Step Time 17090000 34180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41466e+03 2.40695e+04 1.78812e+04 1.80617e+02 3.57810e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59955e+04 -2.41325e+03 -2.58991e+05 6.63048e+02 -1.44622e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52845e+04 -8.93374e+04 5.64258e+05 2.95914e+02 4.05349e+02 Constr. rmsd 3.01774e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17090999 vol min/aver 0.326! load imb.: force 8.4% pme mesh/force 1.108 Step Time 17091000 34182.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63994e+03 2.44954e+04 1.78792e+04 1.69510e+02 3.42403e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58740e+04 -2.52373e+03 -2.58728e+05 6.32905e+02 -1.44136e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57359e+04 -8.84005e+04 5.64229e+05 2.98330e+02 -6.27700e+02 Constr. rmsd 3.04245e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17091999 vol min/aver 0.330! load imb.: force 10.9% pme mesh/force 1.103 Step Time 17092000 34184.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41566e+03 2.45001e+04 1.79307e+04 2.22125e+02 3.31047e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59142e+04 -2.91484e+03 -2.58716e+05 6.34303e+02 -1.44703e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47717e+04 -8.99312e+04 5.64410e+05 2.93170e+02 -3.36798e+02 Constr. rmsd 3.12218e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17092999 vol min/aver 0.301! load imb.: force 9.5% pme mesh/force 1.117 Step Time 17093000 34186.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48522e+03 2.43376e+04 1.79013e+04 1.58064e+02 3.49874e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60376e+04 -2.42273e+03 -2.58925e+05 6.63828e+02 -1.44266e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55526e+04 -8.87130e+04 5.64432e+05 2.97349e+02 2.87166e+02 Constr. rmsd 3.01211e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17093999 vol min/aver 0.289! load imb.: force 11.7% pme mesh/force 1.064 Step Time 17094000 34188.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58626e+03 2.41535e+04 1.80244e+04 1.64581e+02 3.44778e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62146e+04 -2.31180e+03 -2.59135e+05 6.35075e+02 -1.44221e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54588e+04 -8.87618e+04 5.64440e+05 2.96847e+02 1.71174e+02 Constr. rmsd 2.91568e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17094999 vol min/aver 0.297! load imb.: force 15.1% pme mesh/force 1.106 Step Time 17095000 34190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37760e+03 2.44614e+04 1.79274e+04 1.55200e+02 3.39650e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61488e+04 -2.69949e+03 -2.58403e+05 6.46331e+02 -1.43989e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57823e+04 -8.82072e+04 5.64522e+05 2.98579e+02 -2.59013e+02 Constr. rmsd 3.11383e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17095999 vol min/aver 0.283! load imb.: force 12.7% pme mesh/force 1.094 Step Time 17096000 34192.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38146e+03 2.45049e+04 1.81802e+04 1.65361e+02 3.50461e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59249e+04 -2.52484e+03 -2.58266e+05 5.97196e+02 -1.43533e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55829e+04 -8.79497e+04 5.64387e+05 2.97512e+02 -1.66155e+02 Constr. rmsd 2.96159e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17096999 vol min/aver 0.295! load imb.: force 22.6% pme mesh/force 1.036 Step Time 17097000 34194.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45867e+03 2.40729e+04 1.80300e+04 1.89919e+02 3.40640e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63634e+04 -2.34107e+03 -2.60428e+05 6.16240e+02 -1.45631e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56248e+04 -9.00065e+04 5.64520e+05 2.97736e+02 1.80248e+02 Constr. rmsd 2.93585e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17097999 vol min/aver 0.340! load imb.: force 8.7% pme mesh/force 1.102 Step Time 17098000 34196.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50787e+03 2.45893e+04 1.80043e+04 1.77525e+02 3.39811e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61492e+04 -2.43611e+03 -2.59440e+05 5.90017e+02 -1.44460e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58984e+04 -8.85613e+04 5.64584e+05 2.99200e+02 -2.22692e+02 Constr. rmsd 3.04084e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17098999 vol min/aver 0.353! load imb.: force 10.1% pme mesh/force 1.116 Step Time 17099000 34198.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72289e+03 2.42171e+04 1.81079e+04 1.61090e+02 3.41444e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59072e+04 -2.56779e+03 -2.58705e+05 6.55712e+02 -1.44087e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54111e+04 -8.86759e+04 5.64450e+05 2.96592e+02 -9.14283e+01 Constr. rmsd 3.02174e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17099999 vol min/aver 0.338! load imb.: force 9.3% pme mesh/force 1.094 Step Time 17100000 34200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52729e+03 2.42072e+04 1.81497e+04 2.10236e+02 3.46378e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61560e+04 -3.09795e+03 -2.58225e+05 6.12547e+02 -1.43996e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57496e+04 -8.82468e+04 5.64436e+05 2.98404e+02 -3.97345e+02 Constr. rmsd 2.91351e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17100999 vol min/aver 0.318! load imb.: force 11.0% pme mesh/force 1.123 Step Time 17101000 34202.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44600e+03 2.41916e+04 1.80084e+04 1.73573e+02 3.46401e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60180e+04 -1.59361e+03 -2.59845e+05 6.28516e+02 -1.44508e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53207e+04 -8.91877e+04 5.64525e+05 2.96108e+02 -4.13703e+01 Constr. rmsd 3.10898e-06 DD step 17101999 vol min/aver 0.323 load imb.: force 13.3% pme mesh/force 1.125 Step Time 17102000 34204.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49031e+03 2.42465e+04 1.77297e+04 1.66991e+02 3.27628e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61275e+04 -1.84324e+03 -2.59620e+05 6.15224e+02 -1.44811e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43678e+04 -9.04433e+04 5.64647e+05 2.91008e+02 -6.62137e+01 Constr. rmsd 2.94341e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17102999 vol min/aver 0.311! load imb.: force 10.2% pme mesh/force 1.126 Step Time 17103000 34206.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42400e+03 2.40658e+04 1.81288e+04 2.03429e+02 3.34209e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58463e+04 -2.56454e+03 -2.59360e+05 6.27890e+02 -1.45286e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53981e+04 -8.98880e+04 5.64696e+05 2.96522e+02 -2.32892e+02 Constr. rmsd 3.00777e-06 DD step 17103999 vol min/aver 0.313 load imb.: force 9.6% pme mesh/force 1.144 Step Time 17104000 34208.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56479e+03 2.39587e+04 1.79755e+04 1.56819e+02 3.65147e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62850e+04 -2.37954e+03 -2.59046e+05 6.17479e+02 -1.44216e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58669e+04 -8.83492e+04 5.64546e+05 2.99032e+02 -1.06635e+02 Constr. rmsd 3.15462e-06 DD step 17104999 vol min/aver 0.319 load imb.: force 9.6% pme mesh/force 1.117 Step Time 17105000 34210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44771e+03 2.45951e+04 1.79927e+04 2.04898e+02 3.42828e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61747e+04 -1.91368e+03 -2.58827e+05 6.31776e+02 -1.43266e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60205e+04 -8.72455e+04 5.64576e+05 2.99854e+02 -1.80965e+02 Constr. rmsd 2.98690e-06 DD step 17105999 vol min/aver 0.323 load imb.: force 13.0% pme mesh/force 1.125 Step Time 17106000 34212.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57634e+03 2.45699e+04 1.80073e+04 1.74942e+02 3.42172e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57913e+04 -3.47219e+03 -2.57067e+05 5.92020e+02 -1.43406e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56181e+04 -8.77876e+04 5.64535e+05 2.97700e+02 -3.77304e+02 Constr. rmsd 3.02752e-06 DD step 17106999 vol min/aver 0.330 load imb.: force 13.4% pme mesh/force 1.103 Step Time 17107000 34214.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56907e+03 2.43378e+04 1.78765e+04 1.84611e+02 3.33145e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59796e+04 -2.09457e+03 -2.58772e+05 6.30922e+02 -1.43956e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56878e+04 -8.82686e+04 5.64556e+05 2.98073e+02 -3.63457e+01 Constr. rmsd 3.10423e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17107999 vol min/aver 0.323! load imb.: force 10.1% pme mesh/force 1.104 Step Time 17108000 34216.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38600e+03 2.44203e+04 1.78589e+04 1.92651e+02 3.43689e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60467e+04 -2.25856e+03 -2.58736e+05 5.80223e+02 -1.44072e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59340e+04 -8.81385e+04 5.64631e+05 2.99391e+02 6.13261e+01 Constr. rmsd 3.00392e-06 DD step 17108999 vol min/aver 0.338 load imb.: force 10.1% pme mesh/force 1.116 Step Time 17109000 34218.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45650e+03 2.43948e+04 1.81153e+04 1.95043e+02 3.47482e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58721e+04 -2.41703e+03 -2.59503e+05 6.16936e+02 -1.44794e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57304e+04 -8.90639e+04 5.64750e+05 2.98301e+02 -1.03332e+02 Constr. rmsd 2.94231e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17109999 vol min/aver 0.328! load imb.: force 9.8% pme mesh/force 1.120 Step Time 17110000 34220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44684e+03 2.39853e+04 1.79359e+04 1.92198e+02 3.58324e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58918e+04 -2.56484e+03 -2.59367e+05 6.08056e+02 -1.45289e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46335e+04 -9.06551e+04 5.64790e+05 2.92430e+02 9.16862e+01 Constr. rmsd 2.89042e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17110999 vol min/aver 0.336! load imb.: force 10.6% pme mesh/force 1.104 Step Time 17111000 34222.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42091e+03 2.41556e+04 1.80876e+04 2.07548e+02 3.42756e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56456e+04 -2.35701e+03 -2.58994e+05 6.34769e+02 -1.44772e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53258e+04 -8.94458e+04 5.64886e+05 2.96135e+02 3.38493e+02 Constr. rmsd 2.93622e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 17111999 vol min/aver 0.357! load imb.: force 11.0% pme mesh/force 1.138 Step Time 17112000 34224.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35913e+03 2.41962e+04 1.79716e+04 1.72167e+02 3.43557e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59151e+04 -2.13854e+03 -2.58960e+05 6.22437e+02 -1.44426e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52814e+04 -8.91449e+04 5.64924e+05 2.95898e+02 2.34572e+02 Constr. rmsd 2.97102e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17112999 vol min/aver 0.348! load imb.: force 8.7% pme mesh/force 1.109 Step Time 17113000 34226.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45437e+03 2.42305e+04 1.79013e+04 1.70046e+02 3.41044e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59089e+04 -2.11810e+03 -2.58943e+05 6.13245e+02 -1.44372e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44989e+04 -8.98732e+04 5.64986e+05 2.91709e+02 5.37006e+02 Constr. rmsd 2.90712e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17113999 vol min/aver 0.364! load imb.: force 8.1% pme mesh/force 1.118 Step Time 17114000 34228.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57596e+03 2.39906e+04 1.77241e+04 1.63987e+02 3.37045e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61269e+04 -2.76723e+03 -2.59041e+05 6.28707e+02 -1.45228e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51841e+04 -9.00435e+04 5.65130e+05 2.95377e+02 -2.07196e+02 Constr. rmsd 3.09277e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 17114999 vol min/aver 0.332! load imb.: force 11.2% pme mesh/force 1.129 Step Time 17115000 34230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35516e+03 2.42790e+04 1.79060e+04 2.18787e+02 3.38762e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60319e+04 -2.32131e+03 -2.59031e+05 6.03565e+02 -1.44571e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47289e+04 -8.98417e+04 5.65409e+05 2.92940e+02 5.48483e+02 Constr. rmsd 2.94745e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 17115999 vol min/aver 0.352! load imb.: force 8.6% pme mesh/force 1.122 Step Time 17116000 34232.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43558e+03 2.40761e+04 1.80227e+04 1.77157e+02 3.41269e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58115e+04 -1.57087e+03 -2.59705e+05 6.13034e+02 -1.44727e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54300e+04 -8.92968e+04 5.65085e+05 2.96693e+02 2.12705e+02 Constr. rmsd 2.96147e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17116999 vol min/aver 0.350! load imb.: force 14.9% pme mesh/force 1.148 Step Time 17117000 34234.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52185e+03 2.41015e+04 1.78004e+04 1.80905e+02 3.42696e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59526e+04 -2.69110e+03 -2.58723e+05 5.97142e+02 -1.44833e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49767e+04 -8.98566e+04 5.65139e+05 2.94267e+02 5.00520e+01 Constr. rmsd 2.90884e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17117999 vol min/aver 0.330! load imb.: force 9.9% pme mesh/force 1.152 Step Time 17118000 34236.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47572e+03 2.42139e+04 1.80957e+04 1.47281e+02 3.33123e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56799e+04 -2.27339e+03 -2.59066e+05 5.87222e+02 -1.44809e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49846e+04 -8.98240e+04 5.65113e+05 2.94309e+02 -5.89537e+02 Constr. rmsd 2.95750e-06 DD step 17118999 vol min/aver 0.315 load imb.: force 15.4% pme mesh/force 1.048 Step Time 17119000 34238.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56247e+03 2.40414e+04 1.78966e+04 1.89800e+02 3.50625e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58396e+04 -1.99487e+03 -2.58945e+05 6.68128e+02 -1.44236e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48304e+04 -8.94057e+04 5.65135e+05 2.93484e+02 -5.51367e+00 Constr. rmsd 3.10408e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 17119999 vol min/aver 0.300! load imb.: force 10.1% pme mesh/force 1.108 Step Time 17120000 34240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62923e+03 2.40156e+04 1.79549e+04 2.25385e+02 3.31856e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57542e+04 -2.46279e+03 -2.58147e+05 6.55367e+02 -1.44056e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52881e+04 -8.87684e+04 5.65163e+05 2.95933e+02 -3.75997e+01 Constr. rmsd 3.03537e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17120999 vol min/aver 0.307! load imb.: force 16.4% pme mesh/force 1.103 Step Time 17121000 34242.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46863e+03 2.46588e+04 1.80248e+04 1.77964e+02 3.48574e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57932e+04 -2.45602e+03 -2.58261e+05 6.10029e+02 -1.43497e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59389e+04 -8.75585e+04 5.65279e+05 2.99417e+02 3.67319e+02 Constr. rmsd 3.03795e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17121999 vol min/aver 0.301! load imb.: force 9.9% pme mesh/force 1.088 Step Time 17122000 34244.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54746e+03 2.43889e+04 1.79837e+04 1.92043e+02 3.40012e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56781e+04 -2.50695e+03 -2.58437e+05 6.36075e+02 -1.44118e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51876e+04 -8.89301e+04 5.65363e+05 2.95396e+02 6.54748e+01 Constr. rmsd 3.09100e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17122999 vol min/aver 0.324! load imb.: force 13.7% pme mesh/force 1.067 Step Time 17123000 34246.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53643e+03 2.45515e+04 1.79612e+04 1.79093e+02 3.44368e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57244e+04 -2.41356e+03 -2.58560e+05 6.20678e+02 -1.43957e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51681e+04 -8.87888e+04 5.65370e+05 2.95292e+02 1.12817e+02 Constr. rmsd 3.00642e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17123999 vol min/aver 0.322! load imb.: force 11.9% pme mesh/force 1.090 Step Time 17124000 34248.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50933e+03 2.46961e+04 1.80002e+04 1.92810e+02 3.52300e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59847e+04 -2.34547e+03 -2.58580e+05 6.10953e+02 -1.43409e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49722e+04 -8.84364e+04 5.65309e+05 2.94243e+02 7.33286e+01 Constr. rmsd 2.98450e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17124999 vol min/aver 0.322! load imb.: force 8.9% pme mesh/force 1.073 Step Time 17125000 34250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42070e+03 2.41230e+04 1.80167e+04 1.75133e+02 3.44013e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60647e+04 -3.11854e+03 -2.57436e+05 6.53679e+02 -1.43660e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55353e+04 -8.81251e+04 5.65237e+05 2.97257e+02 -2.64295e+02 Constr. rmsd 3.01508e-06 DD step 17125999 vol min/aver 0.323 load imb.: force 9.7% pme mesh/force 1.163 Step Time 17126000 34252.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50827e+03 2.40345e+04 1.80475e+04 1.76140e+02 3.38147e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57269e+04 -1.79910e+03 -2.59531e+05 5.89625e+02 -1.44866e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48910e+04 -8.99751e+04 5.65424e+05 2.93808e+02 2.95425e+02 Constr. rmsd 3.04339e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17126999 vol min/aver 0.302! load imb.: force 10.4% pme mesh/force 1.108 Step Time 17127000 34254.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51014e+03 2.42850e+04 1.79217e+04 2.04795e+02 3.42605e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58339e+04 -2.49612e+03 -2.58984e+05 6.33475e+02 -1.44665e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47660e+04 -8.98986e+04 5.65401e+05 2.93139e+02 -1.28823e+02 Constr. rmsd 2.96765e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17127999 vol min/aver 0.328! load imb.: force 11.6% pme mesh/force 1.084 Step Time 17128000 34256.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42849e+03 2.43528e+04 1.80495e+04 1.80386e+02 3.48727e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60359e+04 -1.96806e+03 -2.59334e+05 6.60912e+02 -1.44107e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52407e+04 -8.88661e+04 5.65461e+05 2.95680e+02 3.33245e+02 Constr. rmsd 3.11924e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17128999 vol min/aver 0.307! load imb.: force 13.7% pme mesh/force 1.051 Step Time 17129000 34258.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47673e+03 2.43668e+04 1.81238e+04 1.75451e+02 3.36576e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59360e+04 -2.19766e+03 -2.59111e+05 6.04368e+02 -1.44260e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51507e+04 -8.91089e+04 5.65520e+05 2.95198e+02 4.09761e+01 Constr. rmsd 2.90069e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17129999 vol min/aver 0.300! load imb.: force 11.5% pme mesh/force 1.084 Step Time 17130000 34260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56186e+03 2.46257e+04 1.80017e+04 1.81594e+02 3.37153e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60254e+04 -2.43157e+03 -2.58721e+05 6.15253e+02 -1.43769e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53801e+04 -8.83892e+04 5.65705e+05 2.96426e+02 -2.04248e+00 Constr. rmsd 2.95138e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17130999 vol min/aver 0.281! load imb.: force 13.1% pme mesh/force 1.077 Step Time 17131000 34262.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42304e+03 2.43253e+04 1.77889e+04 1.58587e+02 3.46455e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62132e+04 -2.09737e+03 -2.58780e+05 6.49399e+02 -1.43855e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53483e+04 -8.85064e+04 5.65676e+05 2.96256e+02 2.91540e+02 Constr. rmsd 3.30828e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 17131999 vol min/aver 0.283! load imb.: force 10.4% pme mesh/force 1.086 Step Time 17132000 34264.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58439e+03 2.40452e+04 1.80429e+04 1.85467e+02 3.29047e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60205e+04 -2.75468e+03 -2.57669e+05 6.28011e+02 -1.43627e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51244e+04 -8.85023e+04 5.65760e+05 2.95058e+02 -2.46250e+02 Constr. rmsd 3.02810e-06 DD step 17132999 vol min/aver 0.287 load imb.: force 11.2% pme mesh/force 1.108 Step Time 17133000 34266.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41451e+03 2.42669e+04 1.79811e+04 1.73808e+02 3.35830e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62574e+04 -1.91635e+03 -2.59541e+05 5.83824e+02 -1.44421e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54049e+04 -8.90164e+04 5.65907e+05 2.96559e+02 3.66244e+01 Constr. rmsd 2.98323e-06 DD step 17133999 vol min/aver 0.304 load imb.: force 10.3% pme mesh/force 1.115 Step Time 17134000 34268.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46231e+03 2.41764e+04 1.79867e+04 1.90130e+02 3.51370e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63416e+04 -2.33279e+03 -2.59639e+05 6.39422e+02 -1.44662e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50797e+04 -8.95819e+04 5.65849e+05 2.94818e+02 2.54227e+02 Constr. rmsd 2.91867e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17134999 vol min/aver 0.294! load imb.: force 9.1% pme mesh/force 1.111 Step Time 17135000 34270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53561e+03 2.44266e+04 1.79437e+04 1.63010e+02 3.36648e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62731e+04 -1.99040e+03 -2.58886e+05 6.94878e+02 -1.43473e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46644e+04 -8.88087e+04 5.65821e+05 2.92595e+02 -1.04874e+02 Constr. rmsd 2.93902e-06 DD step 17135999 vol min/aver 0.320 load imb.: force 8.6% pme mesh/force 1.120 Step Time 17136000 34272.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65234e+03 2.45630e+04 1.80353e+04 1.47584e+02 3.43071e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61649e+04 -2.41131e+03 -2.58820e+05 6.25431e+02 -1.43612e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52284e+04 -8.83833e+04 5.65939e+05 2.95614e+02 -4.95339e+02 Constr. rmsd 3.04635e-06 DD step 17136999 vol min/aver 0.321 load imb.: force 10.1% pme mesh/force 1.114 Step Time 17137000 34274.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42649e+03 2.44882e+04 1.79461e+04 1.80235e+02 3.39836e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61649e+04 -2.75871e+03 -2.58995e+05 6.31504e+02 -1.44518e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58080e+04 -8.87097e+04 5.65919e+05 2.98717e+02 1.92449e+02 Constr. rmsd 3.07974e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17137999 vol min/aver 0.312! load imb.: force 12.0% pme mesh/force 1.070 Step Time 17138000 34276.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48224e+03 2.41876e+04 1.79829e+04 1.71649e+02 3.47100e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63146e+04 -2.34300e+03 -2.58243e+05 6.51017e+02 -1.43325e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57662e+04 -8.75584e+04 5.65859e+05 2.98493e+02 7.47734e+01 Constr. rmsd 3.13244e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17138999 vol min/aver 0.305! load imb.: force 10.4% pme mesh/force 1.052 Step Time 17139000 34278.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55101e+03 2.43448e+04 1.79282e+04 2.15262e+02 3.46325e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64504e+04 -2.54778e+03 -2.58814e+05 6.43733e+02 -1.43765e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57691e+04 -8.79958e+04 5.65966e+05 2.98508e+02 -7.85327e+01 Constr. rmsd 3.04654e-06 DD step 17139999 vol min/aver 0.299 load imb.: force 9.0% pme mesh/force 1.120 Step Time 17140000 34280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45224e+03 2.43860e+04 1.79284e+04 1.91915e+02 3.41674e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62518e+04 -2.36874e+03 -2.59313e+05 6.69210e+02 -1.44386e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54223e+04 -8.89635e+04 5.65985e+05 2.96652e+02 -3.94651e+01 Constr. rmsd 3.00059e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17140999 vol min/aver 0.299! load imb.: force 12.0% pme mesh/force 1.065 Step Time 17141000 34282.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53311e+03 2.40774e+04 1.78256e+04 1.97238e+02 3.40384e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63024e+04 -1.98424e+03 -2.59475e+05 6.10283e+02 -1.44510e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54954e+04 -8.90142e+04 5.66088e+05 2.97043e+02 1.82012e+02 Constr. rmsd 3.02919e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 17141999 vol min/aver 0.282! load imb.: force 10.2% pme mesh/force 1.047 Step Time 17142000 34284.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40892e+03 2.45266e+04 1.78717e+04 2.23869e+02 3.37662e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63532e+04 -2.67972e+03 -2.58956e+05 6.63645e+02 -1.44211e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60184e+04 -8.81925e+04 5.66215e+05 2.99843e+02 7.42859e+01 Constr. rmsd 3.19281e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17142999 vol min/aver 0.329! load imb.: force 16.0% pme mesh/force 1.032 Step Time 17143000 34286.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60533e+03 2.47335e+04 1.78748e+04 1.79209e+02 3.39638e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61972e+04 -2.65912e+03 -2.58743e+05 5.94625e+02 -1.43821e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51821e+04 -8.86390e+04 5.66124e+05 2.95367e+02 -2.81326e+02 Constr. rmsd 3.11031e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17143999 vol min/aver 0.314! load imb.: force 10.4% pme mesh/force 1.079 Step Time 17144000 34288.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37409e+03 2.41962e+04 1.79259e+04 1.71044e+02 3.22870e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58371e+04 -2.72972e+03 -2.58928e+05 6.01240e+02 -1.45324e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53996e+04 -8.99241e+04 5.66169e+05 2.96531e+02 -4.73442e+01 Constr. rmsd 2.92961e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17144999 vol min/aver 0.304! load imb.: force 10.6% pme mesh/force 1.066 Step Time 17145000 34290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41973e+03 2.41653e+04 1.77887e+04 2.15754e+02 3.28088e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59073e+04 -1.38577e+03 -2.60378e+05 6.16727e+02 -1.45370e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52849e+04 -9.00847e+04 5.66239e+05 2.95917e+02 2.20633e+02 Constr. rmsd 2.93245e-06 DD step 17145999 vol min/aver 0.314 load imb.: force 10.8% pme mesh/force 1.104 Step Time 17146000 34292.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39920e+03 2.44327e+04 1.78434e+04 1.56176e+02 3.37024e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57619e+04 -2.09580e+03 -2.59275e+05 6.17509e+02 -1.44789e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45432e+04 -9.02460e+04 5.66390e+05 2.91947e+02 7.10732e+01 Constr. rmsd 2.96127e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17146999 vol min/aver 0.299! load imb.: force 10.1% pme mesh/force 1.118 Step Time 17147000 34294.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47888e+03 2.41337e+04 1.77673e+04 1.79169e+02 3.31196e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58009e+04 -2.48940e+03 -2.59230e+05 6.29235e+02 -1.45418e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47262e+04 -9.06918e+04 5.66368e+05 2.92926e+02 -3.74582e+02 Constr. rmsd 2.89131e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17147999 vol min/aver 0.285! load imb.: force 8.8% pme mesh/force 1.089 Step Time 17148000 34296.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56980e+03 2.45014e+04 1.79917e+04 2.31086e+02 3.39545e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58872e+04 -2.35314e+03 -2.59505e+05 5.83553e+02 -1.44698e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47353e+04 -8.99623e+04 5.66452e+05 2.92975e+02 -2.51082e+02 Constr. rmsd 2.80574e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17148999 vol min/aver 0.281! load imb.: force 11.5% pme mesh/force 1.104 Step Time 17149000 34298.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66632e+03 2.44534e+04 1.79878e+04 1.76728e+02 3.35318e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58556e+04 -2.50928e+03 -2.59471e+05 6.35397e+02 -1.44852e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50851e+04 -8.97665e+04 5.66480e+05 2.94847e+02 -2.40086e+02 Constr. rmsd 2.81127e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17149999 vol min/aver 0.298! load imb.: force 9.9% pme mesh/force 1.108 Step Time 17150000 34300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29548e+03 2.43866e+04 1.77722e+04 1.87852e+02 3.34898e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60699e+04 -2.21937e+03 -2.59382e+05 6.73193e+02 -1.44867e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55549e+04 -8.93118e+04 5.66505e+05 2.97362e+02 2.02255e+02 Constr. rmsd 3.05525e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 17150999 vol min/aver 0.297! load imb.: force 9.0% pme mesh/force 1.130 Step Time 17151000 34302.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51802e+03 2.43727e+04 1.79813e+04 2.03033e+02 3.49739e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62785e+04 -2.20550e+03 -2.58991e+05 6.94583e+02 -1.43651e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51809e+04 -8.84702e+04 5.66433e+05 2.95360e+02 5.98520e+02 Constr. rmsd 3.03676e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 17151999 vol min/aver 0.303! load imb.: force 11.8% pme mesh/force 1.065 Step Time 17152000 34304.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61389e+03 2.46515e+04 1.78662e+04 1.88844e+02 3.31082e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61799e+04 -2.93936e+03 -2.58151e+05 5.99908e+02 -1.43680e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55218e+04 -8.81578e+04 5.66385e+05 2.97185e+02 -4.37795e+02 Constr. rmsd 3.06177e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17152999 vol min/aver 0.313! load imb.: force 9.6% pme mesh/force 1.108 Step Time 17153000 34306.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51846e+03 2.43910e+04 1.78551e+04 1.69959e+02 3.30730e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59307e+04 -1.97423e+03 -2.59130e+05 6.74181e+02 -1.44257e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54976e+04 -8.87598e+04 5.66491e+05 2.97055e+02 4.55094e+01 Constr. rmsd 3.00424e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17153999 vol min/aver 0.345! load imb.: force 10.3% pme mesh/force 1.074 Step Time 17154000 34308.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62026e+03 2.44636e+04 1.78742e+04 1.53927e+02 3.37024e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62668e+04 -2.18290e+03 -2.59033e+05 6.43607e+02 -1.43823e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51556e+04 -8.86677e+04 5.66567e+05 2.95224e+02 -3.17780e+02 Constr. rmsd 2.95784e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 17154999 vol min/aver 0.322! load imb.: force 10.8% pme mesh/force 1.105 Step Time 17155000 34310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.73683e+03 2.42093e+04 1.78434e+04 1.96441e+02 3.32022e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62469e+04 -3.01790e+03 -2.57934e+05 5.72316e+02 -1.43827e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50873e+04 -8.87394e+04 5.66597e+05 2.94859e+02 -4.01891e+02 Constr. rmsd 2.97082e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 17155999 vol min/aver 0.305! load imb.: force 14.6% pme mesh/force 1.054 Step Time 17156000 34312.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56190e+03 2.43666e+04 1.79338e+04 2.35441e+02 3.33773e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62522e+04 -2.14329e+03 -2.59239e+05 6.07840e+02 -1.44087e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55719e+04 -8.85149e+04 5.66653e+05 2.97453e+02 2.89964e+02 Constr. rmsd 3.11252e-06 DD step 17156999 vol min/aver 0.293 load imb.: force 10.6% pme mesh/force 1.067 Step Time 17157000 34314.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45642e+03 2.43895e+04 1.77694e+04 1.84738e+02 3.44502e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60246e+04 -2.53994e+03 -2.58823e+05 6.26746e+02 -1.44466e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57914e+04 -8.86750e+04 5.66795e+05 2.98628e+02 4.30391e+02 Constr. rmsd 3.08541e-06 DD step 17157999 vol min/aver 0.291 load imb.: force 9.2% pme mesh/force 1.061 Step Time 17158000 34316.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53312e+03 2.43785e+04 1.79522e+04 2.19250e+02 3.28619e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59576e+04 -1.91464e+03 -2.59456e+05 6.24066e+02 -1.44420e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52384e+04 -8.91815e+04 5.66788e+05 2.95668e+02 8.91496e+01 Constr. rmsd 3.05637e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 17158999 vol min/aver 0.309! load imb.: force 9.9% pme mesh/force 1.125 Step Time 17159000 34318.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43663e+03 2.41872e+04 1.77943e+04 1.68980e+02 3.43355e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63420e+04 -1.98326e+03 -2.60402e+05 5.87851e+02 -1.45434e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51309e+04 -9.03034e+04 5.66876e+05 2.95093e+02 3.74223e+02 Constr. rmsd 2.97440e-06 DD step 17159999 vol min/aver 0.302 load imb.: force 10.8% pme mesh/force 1.070 Step Time 17160000 34320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36164e+03 2.44370e+04 1.76767e+04 2.13540e+02 3.26070e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63050e+04 -2.36751e+03 -2.59355e+05 6.29146e+02 -1.44839e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53104e+04 -8.95283e+04 5.66846e+05 2.96053e+02 -9.74568e+01 Constr. rmsd 3.05590e-06 DD step 17160999 vol min/aver 0.288 load imb.: force 12.1% pme mesh/force 1.054 Step Time 17161000 34322.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45787e+03 2.42053e+04 1.80702e+04 1.82460e+02 3.45912e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61620e+04 -2.61376e+03 -2.59498e+05 6.67518e+02 -1.44907e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57242e+04 -8.91832e+04 5.66858e+05 2.98268e+02 -2.04242e+01 Constr. rmsd 2.94333e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 17161999 vol min/aver 0.299! load imb.: force 13.5% pme mesh/force 1.045 Step Time 17162000 34324.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57723e+03 2.38914e+04 1.79816e+04 1.99682e+02 3.46606e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61986e+04 -2.06210e+03 -2.59903e+05 6.01690e+02 -1.45049e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45076e+04 -9.05414e+04 5.66894e+05 2.91756e+02 -3.43043e+01 Constr. rmsd 2.90915e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 17162999 vol min/aver 0.308! load imb.: force 11.6% pme mesh/force 1.051 Step Time 17163000 34326.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63503e+03 2.43948e+04 1.79603e+04 1.95140e+02 3.38483e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63278e+04 -2.24231e+03 -2.59556e+05 6.19651e+02 -1.44281e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57961e+04 -8.84851e+04 5.66967e+05 2.98653e+02 -1.57534e+02 Constr. rmsd 2.97868e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17163999 vol min/aver 0.330! load imb.: force 13.7% pme mesh/force 1.084 Step Time 17164000 34328.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51236e+03 2.38761e+04 1.79236e+04 2.24806e+02 3.42301e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62103e+04 -2.98695e+03 -2.58939e+05 6.21209e+02 -1.45135e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55366e+04 -8.95980e+04 5.67034e+05 2.97264e+02 3.81007e+02 Constr. rmsd 3.02221e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17164999 vol min/aver 0.340! load imb.: force 9.3% pme mesh/force 1.087 Step Time 17165000 34330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49213e+03 2.44020e+04 1.80901e+04 1.99092e+02 3.51541e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61231e+04 -2.35013e+03 -2.59437e+05 6.13028e+02 -1.44352e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47597e+04 -8.95925e+04 5.66967e+05 2.93105e+02 1.98206e+02 Constr. rmsd 2.98159e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17165999 vol min/aver 0.342! load imb.: force 11.2% pme mesh/force 1.072 Step Time 17166000 34332.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49315e+03 2.43707e+04 1.79017e+04 2.19181e+02 3.38502e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62059e+04 -2.52016e+03 -2.59093e+05 6.14132e+02 -1.44423e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47987e+04 -8.96248e+04 5.66910e+05 2.93314e+02 -4.87147e+02 Constr. rmsd 2.83943e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17166999 vol min/aver 0.328! load imb.: force 11.8% pme mesh/force 1.094 Step Time 17167000 34334.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40558e+03 2.38171e+04 1.80351e+04 1.84877e+02 3.49181e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63561e+04 -2.56884e+03 -2.58923e+05 6.45048e+02 -1.44556e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60916e+04 -8.84648e+04 5.66982e+05 3.00235e+02 1.38960e+02 Constr. rmsd 2.93061e-06 DD step 17167999 vol min/aver 0.336 load imb.: force 10.0% pme mesh/force 1.120 Step Time 17168000 34336.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.76321e+03 2.42916e+04 1.79239e+04 1.62832e+02 3.41222e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60631e+04 -2.35716e+03 -2.59019e+05 6.52948e+02 -1.44107e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56484e+04 -8.84583e+04 5.67086e+05 2.97862e+02 -4.91267e+02 Constr. rmsd 3.01051e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17168999 vol min/aver 0.340! load imb.: force 9.4% pme mesh/force 1.082 Step Time 17169000 34338.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52473e+03 2.44072e+04 1.79970e+04 1.64078e+02 3.40145e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60671e+04 -2.39696e+03 -2.58578e+05 6.72263e+02 -1.43741e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50823e+04 -8.86589e+04 5.67135e+05 2.94832e+02 -5.01001e+01 Constr. rmsd 3.02353e-06 DD step 17169999 vol min/aver 0.368 load imb.: force 8.9% pme mesh/force 1.102 Step Time 17170000 34340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67752e+03 2.42839e+04 1.77998e+04 1.63778e+02 3.29356e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59009e+04 -2.36107e+03 -2.58931e+05 5.79877e+02 -1.44593e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46658e+04 -8.99272e+04 5.67067e+05 2.92603e+02 -3.35540e+02 Constr. rmsd 2.92046e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17170999 vol min/aver 0.380! load imb.: force 13.7% pme mesh/force 1.109 Step Time 17171000 34342.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48815e+03 2.46105e+04 1.79923e+04 1.81785e+02 3.37703e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60957e+04 -2.15271e+03 -2.58911e+05 5.89616e+02 -1.43728e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48232e+04 -8.89050e+04 5.67176e+05 2.93445e+02 4.08994e+01 Constr. rmsd 2.95473e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17171999 vol min/aver 0.353! load imb.: force 10.7% pme mesh/force 1.102 Step Time 17172000 34344.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62501e+03 2.46039e+04 1.79185e+04 1.82322e+02 3.32645e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58988e+04 -2.01704e+03 -2.59082e+05 6.78960e+02 -1.43865e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50143e+04 -8.88505e+04 5.67332e+05 2.94468e+02 -2.75598e+02 Constr. rmsd 3.05398e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 17172999 vol min/aver 0.325! load imb.: force 17.4% pme mesh/force 1.029 Step Time 17173000 34346.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49216e+03 2.44331e+04 1.77785e+04 2.13595e+02 3.43869e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62478e+04 -2.45209e+03 -2.59025e+05 5.96502e+02 -1.44277e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57224e+04 -8.85544e+04 5.67282e+05 2.98258e+02 -2.19605e+02 Constr. rmsd 3.10438e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17173999 vol min/aver 0.352! load imb.: force 11.0% pme mesh/force 1.086 Step Time 17174000 34348.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52822e+03 2.44027e+04 1.78938e+04 1.85928e+02 3.28387e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61900e+04 -2.48325e+03 -2.58495e+05 6.55444e+02 -1.43838e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55828e+04 -8.82557e+04 5.67297e+05 2.97511e+02 -6.72648e+02 Constr. rmsd 3.04762e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17174999 vol min/aver 0.362! load imb.: force 13.1% pme mesh/force 1.099 Step Time 17175000 34350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50424e+03 2.47301e+04 1.78725e+04 2.16209e+02 3.37738e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61514e+04 -2.68159e+03 -2.58102e+05 6.21687e+02 -1.43310e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54596e+04 -8.78505e+04 5.67366e+05 2.96852e+02 -7.48925e+01 Constr. rmsd 3.09787e-06 DD step 17175999 vol min/aver 0.361 load imb.: force 11.4% pme mesh/force 1.082 Step Time 17176000 34352.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39410e+03 2.46301e+04 1.79216e+04 2.07711e+02 3.46564e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63707e+04 -1.88852e+03 -2.59083e+05 6.04624e+02 -1.43377e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53913e+04 -8.79861e+04 5.67350e+05 2.96486e+02 5.30974e+02 Constr. rmsd 3.11197e-06 DD step 17176999 vol min/aver 0.376 load imb.: force 11.9% pme mesh/force 1.098 Step Time 17177000 34354.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51505e+03 2.44822e+04 1.79333e+04 1.74966e+02 3.43787e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60121e+04 -2.42979e+03 -2.59287e+05 5.99025e+02 -1.44562e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55126e+04 -8.90498e+04 5.67398e+05 2.97135e+02 7.65739e+01 Constr. rmsd 2.97285e-06 DD step 17177999 vol min/aver 0.339 load imb.: force 10.1% pme mesh/force 1.097 Step Time 17178000 34356.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58049e+03 2.44548e+04 1.80720e+04 1.97373e+02 3.36495e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60299e+04 -2.26078e+03 -2.58847e+05 6.05687e+02 -1.43802e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61551e+04 -8.76473e+04 5.67278e+05 3.00574e+02 -2.50338e+02 Constr. rmsd 3.03584e-06 DD step 17178999 vol min/aver 0.365 load imb.: force 11.9% pme mesh/force 1.041 Step Time 17179000 34358.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40916e+03 2.44996e+04 1.79431e+04 2.01711e+02 3.49944e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60766e+04 -2.24532e+03 -2.58364e+05 5.99545e+02 -1.43380e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55739e+04 -8.78061e+04 5.67553e+05 2.97464e+02 -6.42730e+01 Constr. rmsd 3.03961e-06 DD step 17179999 vol min/aver 0.345 load imb.: force 11.9% pme mesh/force 1.107 Step Time 17180000 34360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49194e+03 2.41089e+04 1.79783e+04 1.92019e+02 3.45135e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63572e+04 -1.90389e+03 -2.58996e+05 6.15693e+02 -1.43704e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57356e+04 -8.79687e+04 5.67543e+05 2.98329e+02 1.12870e+02 Constr. rmsd 3.05775e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17180999 vol min/aver 0.341! load imb.: force 10.9% pme mesh/force 1.108 Step Time 17181000 34362.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49294e+03 2.40882e+04 1.78704e+04 2.02056e+02 3.39828e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63848e+04 -2.00870e+03 -2.59335e+05 6.49545e+02 -1.44257e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64312e+04 -8.78259e+04 5.67562e+05 3.02052e+02 6.84745e+01 Constr. rmsd 2.96514e-06 DD step 17181999 vol min/aver 0.323 load imb.: force 12.5% pme mesh/force 1.077 Step Time 17182000 34364.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36413e+03 2.40920e+04 1.79418e+04 1.89644e+02 3.40698e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63262e+04 -2.71311e+03 -2.58852e+05 6.58897e+02 -1.44586e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52202e+04 -8.93654e+04 5.67476e+05 2.95570e+02 -1.81084e+02 Constr. rmsd 2.98458e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17182999 vol min/aver 0.328! load imb.: force 10.5% pme mesh/force 1.103 Step Time 17183000 34366.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45158e+03 2.47239e+04 1.80257e+04 1.76218e+02 3.45148e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62125e+04 -2.30476e+03 -2.59789e+05 6.22123e+02 -1.44430e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49718e+04 -8.94580e+04 5.67551e+05 2.94241e+02 -4.26435e+02 Constr. rmsd 2.86805e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17183999 vol min/aver 0.346! load imb.: force 9.6% pme mesh/force 1.110 Step Time 17184000 34368.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45944e+03 2.46447e+04 1.77262e+04 1.90838e+02 3.41098e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62520e+04 -2.04367e+03 -2.59415e+05 6.02237e+02 -1.44172e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53050e+04 -8.88673e+04 5.67762e+05 2.96024e+02 -1.03207e+02 Constr. rmsd 3.17092e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17184999 vol min/aver 0.350! load imb.: force 10.2% pme mesh/force 1.074 Step Time 17185000 34370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47812e+03 2.43468e+04 1.78474e+04 1.64220e+02 3.38345e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60848e+04 -2.40081e+03 -2.59576e+05 5.82625e+02 -1.45089e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49920e+04 -9.00970e+04 5.67760e+05 2.94349e+02 -1.48246e+02 Constr. rmsd 2.97081e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17185999 vol min/aver 0.343! load imb.: force 11.9% pme mesh/force 1.072 Step Time 17186000 34372.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53890e+03 2.42039e+04 1.79062e+04 1.72125e+02 3.38757e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61576e+04 -2.89482e+03 -2.58449e+05 5.86132e+02 -1.44391e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51036e+04 -8.92876e+04 5.67754e+05 2.94946e+02 -2.43354e+02 Constr. rmsd 3.13513e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17186999 vol min/aver 0.364! load imb.: force 10.2% pme mesh/force 1.077 Step Time 17187000 34374.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55364e+03 2.43054e+04 1.79006e+04 2.12917e+02 3.34939e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60624e+04 -2.32450e+03 -2.58581e+05 6.48333e+02 -1.43873e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46520e+04 -8.92207e+04 5.67877e+05 2.92529e+02 -2.35453e+02 Constr. rmsd 2.88758e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17187999 vol min/aver 0.359! load imb.: force 11.1% pme mesh/force 1.078 Step Time 17188000 34376.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55340e+03 2.42681e+04 1.80263e+04 2.15555e+02 3.39175e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59264e+04 -2.43441e+03 -2.58562e+05 6.12027e+02 -1.44003e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54309e+04 -8.85720e+04 5.67710e+05 2.96698e+02 -3.47315e+02 Constr. rmsd 3.05317e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17188999 vol min/aver 0.354! load imb.: force 12.7% pme mesh/force 1.094 Step Time 17189000 34378.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61115e+03 2.45811e+04 1.78163e+04 2.12952e+02 3.31736e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59537e+04 -3.11778e+03 -2.57779e+05 5.90154e+02 -1.43814e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57220e+04 -8.80919e+04 5.67752e+05 2.98256e+02 -6.81622e+02 Constr. rmsd 3.06546e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17189999 vol min/aver 0.355! load imb.: force 13.7% pme mesh/force 1.075 Step Time 17190000 34380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39784e+03 2.42288e+04 1.79150e+04 1.70065e+02 3.44309e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58526e+04 -2.25566e+03 -2.58582e+05 5.78124e+02 -1.44252e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59168e+04 -8.83349e+04 5.67672e+05 2.99299e+02 1.27102e+02 Constr. rmsd 3.20440e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17190999 vol min/aver 0.353! load imb.: force 14.5% pme mesh/force 1.048 Step Time 17191000 34382.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53053e+03 2.40850e+04 1.79576e+04 1.93761e+02 3.44786e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58041e+04 -2.19573e+03 -2.58941e+05 6.33269e+02 -1.44484e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48263e+04 -8.96579e+04 5.67790e+05 2.93462e+02 -3.94821e+02 Constr. rmsd 3.10472e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17191999 vol min/aver 0.337! load imb.: force 11.4% pme mesh/force 1.087 Step Time 17192000 34384.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48605e+03 2.46539e+04 1.78257e+04 1.81773e+02 3.51024e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57864e+04 -2.80876e+03 -2.57890e+05 6.66776e+02 -1.43588e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50559e+04 -8.85317e+04 5.68173e+05 2.94691e+02 3.04350e+02 Constr. rmsd 2.99693e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 17192999 vol min/aver 0.350! load imb.: force 10.6% pme mesh/force 1.108 Step Time 17193000 34386.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72802e+03 2.46181e+04 1.77194e+04 1.68342e+02 3.40306e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59001e+04 -2.55607e+03 -2.58669e+05 6.61212e+02 -1.44026e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49102e+04 -8.91162e+04 5.68161e+05 2.93911e+02 4.78039e+01 Constr. rmsd 2.97240e-06 DD step 17193999 vol min/aver 0.348 load imb.: force 13.6% pme mesh/force 1.094 Step Time 17194000 34388.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50993e+03 2.43506e+04 1.77174e+04 1.95119e+02 3.42935e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60063e+04 -2.21692e+03 -2.58569e+05 6.39885e+02 -1.43937e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51640e+04 -8.87734e+04 5.68040e+05 2.95270e+02 1.68025e+02 Constr. rmsd 3.01719e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17194999 vol min/aver 0.348! load imb.: force 9.5% pme mesh/force 1.073 Step Time 17195000 34390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50947e+03 2.42508e+04 1.79107e+04 2.05237e+02 3.36819e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59303e+04 -2.58138e+03 -2.58794e+05 6.34544e+02 -1.44566e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50481e+04 -8.95175e+04 5.68093e+05 2.94649e+02 -1.39810e+02 Constr. rmsd 2.93476e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 17195999 vol min/aver 0.347! load imb.: force 12.2% pme mesh/force 1.100 Step Time 17196000 34392.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40414e+03 2.44270e+04 1.77582e+04 1.66404e+02 3.39878e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60345e+04 -2.60918e+03 -2.58436e+05 6.37458e+02 -1.44218e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50233e+04 -8.91952e+04 5.68113e+05 2.94516e+02 -1.26284e+01 Constr. rmsd 2.98200e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17196999 vol min/aver 0.341! load imb.: force 9.6% pme mesh/force 1.108 Step Time 17197000 34394.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46917e+03 2.48677e+04 1.79072e+04 2.22052e+02 3.42192e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57527e+04 -2.36315e+03 -2.58006e+05 5.90365e+02 -1.43138e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47598e+04 -8.83786e+04 5.68180e+05 2.93106e+02 -5.21234e+02 Constr. rmsd 2.96854e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17197999 vol min/aver 0.343! load imb.: force 16.0% pme mesh/force 1.063 Step Time 17198000 34396.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62989e+03 2.44243e+04 1.79303e+04 2.20360e+02 3.41869e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58357e+04 -2.43607e+03 -2.58105e+05 6.14719e+02 -1.43467e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56992e+04 -8.77680e+04 5.68275e+05 2.98134e+02 -5.30711e+01 Constr. rmsd 2.92136e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17198999 vol min/aver 0.349! load imb.: force 9.2% pme mesh/force 1.102 Step Time 17199000 34398.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49798e+03 2.44134e+04 1.78791e+04 2.09859e+02 3.47504e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61680e+04 -2.20137e+03 -2.58897e+05 6.43834e+02 -1.43811e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53636e+04 -8.84472e+04 5.68246e+05 2.96338e+02 -4.06216e+01 Constr. rmsd 3.21502e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17199999 vol min/aver 0.359! load imb.: force 10.7% pme mesh/force 1.090 Step Time 17200000 34400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45016e+03 2.45119e+04 1.78397e+04 1.77208e+02 3.43589e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59492e+04 -2.71549e+03 -2.58089e+05 6.27819e+02 -1.43813e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52433e+04 -8.85697e+04 5.68287e+05 2.95694e+02 -6.08678e+01 Constr. rmsd 3.08600e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17200999 vol min/aver 0.369! load imb.: force 11.0% pme mesh/force 1.060 Step Time 17201000 34402.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.73836e+03 2.43574e+04 1.78734e+04 2.00926e+02 3.41648e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59130e+04 -3.00162e+03 -2.57936e+05 6.39225e+02 -1.43799e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49059e+04 -8.88929e+04 5.68406e+05 2.93888e+02 -6.49548e+02 Constr. rmsd 2.99112e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17201999 vol min/aver 0.366! load imb.: force 8.7% pme mesh/force 1.088 Step Time 17202000 34404.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57841e+03 2.39022e+04 1.79470e+04 1.91306e+02 3.54427e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60839e+04 -1.89518e+03 -2.59451e+05 6.76068e+02 -1.44423e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53229e+04 -8.91005e+04 5.68474e+05 2.96120e+02 5.63219e+01 Constr. rmsd 3.06321e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17202999 vol min/aver 0.343! load imb.: force 11.6% pme mesh/force 1.069 Step Time 17203000 34406.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66964e+03 2.39459e+04 1.77661e+04 1.96010e+02 3.43958e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63142e+04 -2.25202e+03 -2.59011e+05 6.16720e+02 -1.44315e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56366e+04 -8.86782e+04 5.68520e+05 2.97799e+02 -8.11682e+00 Constr. rmsd 2.93879e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 17203999 vol min/aver 0.347! load imb.: force 12.5% pme mesh/force 1.087 Step Time 17204000 34408.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41258e+03 2.41584e+04 1.79401e+04 2.22934e+02 3.46507e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61353e+04 -1.76400e+03 -2.59871e+05 6.00914e+02 -1.44700e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57924e+04 -8.89074e+04 5.68569e+05 2.98633e+02 3.17025e+02 Constr. rmsd 3.08444e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17204999 vol min/aver 0.342! load imb.: force 11.7% pme mesh/force 1.085 Step Time 17205000 34410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61333e+03 2.47552e+04 1.77379e+04 2.05615e+02 3.32537e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62308e+04 -2.42049e+03 -2.59098e+05 5.94556e+02 -1.44056e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53560e+04 -8.86998e+04 5.68657e+05 2.96297e+02 -3.82549e+02 Constr. rmsd 2.97053e-06 DD step 17205999 vol min/aver 0.353 load imb.: force 7.9% pme mesh/force 1.112 Step Time 17206000 34412.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60878e+03 2.41937e+04 1.80346e+04 2.23925e+02 3.45927e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63992e+04 -2.08136e+03 -2.60087e+05 6.40447e+02 -1.44608e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47064e+04 -8.99021e+04 5.68682e+05 2.92820e+02 3.82193e+01 Constr. rmsd 2.90995e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17206999 vol min/aver 0.353! load imb.: force 10.8% pme mesh/force 1.095 Step Time 17207000 34414.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49441e+03 2.44779e+04 1.79500e+04 1.68202e+02 3.40051e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63378e+04 -1.67215e+03 -2.59557e+05 6.37574e+02 -1.43763e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50832e+04 -8.86800e+04 5.68701e+05 2.94837e+02 3.26092e+02 Constr. rmsd 3.01977e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17207999 vol min/aver 0.339! load imb.: force 10.5% pme mesh/force 1.069 Step Time 17208000 34416.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50061e+03 2.43167e+04 1.79501e+04 1.76515e+02 3.40288e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62202e+04 -2.01578e+03 -2.59873e+05 6.34678e+02 -1.44687e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50879e+04 -8.95990e+04 5.68699e+05 2.94862e+02 -2.08179e+02 Constr. rmsd 2.89114e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17208999 vol min/aver 0.364! load imb.: force 11.6% pme mesh/force 1.105 Step Time 17209000 34418.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48739e+03 2.45098e+04 1.79269e+04 1.63146e+02 3.39877e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62933e+04 -1.70401e+03 -2.59927e+05 6.53645e+02 -1.44198e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54816e+04 -8.87168e+04 5.68690e+05 2.96969e+02 1.00873e+02 Constr. rmsd 2.98222e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17209999 vol min/aver 0.360! load imb.: force 11.4% pme mesh/force 1.124 Step Time 17210000 34420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45209e+03 2.42060e+04 1.79473e+04 1.68925e+02 3.38105e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62237e+04 -2.61202e+03 -2.58569e+05 6.02040e+02 -1.44200e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61652e+04 -8.80345e+04 5.68688e+05 3.00628e+02 -1.09424e+02 Constr. rmsd 3.15819e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17210999 vol min/aver 0.352! load imb.: force 12.5% pme mesh/force 1.103 Step Time 17211000 34422.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46160e+03 2.45087e+04 1.78418e+04 1.87930e+02 3.32048e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63142e+04 -2.14820e+03 -2.59263e+05 6.36019e+02 -1.44141e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55493e+04 -8.85915e+04 5.68787e+05 2.97332e+02 2.80111e+02 Constr. rmsd 2.94378e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17211999 vol min/aver 0.356! load imb.: force 10.8% pme mesh/force 1.084 Step Time 17212000 34424.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37243e+03 2.44069e+04 1.78471e+04 1.63467e+02 3.36155e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61983e+04 -2.66498e+03 -2.59375e+05 6.14100e+02 -1.45077e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54307e+04 -8.96460e+04 5.68805e+05 2.96697e+02 -1.96323e+01 Constr. rmsd 3.08019e-06 DD step 17212999 vol min/aver 0.351 load imb.: force 9.6% pme mesh/force 1.148 Step Time 17213000 34426.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49634e+03 2.44568e+04 1.79455e+04 1.54684e+02 3.41885e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63407e+04 -2.47300e+03 -2.59705e+05 6.08038e+02 -1.44757e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55614e+04 -8.91958e+04 5.68897e+05 2.97396e+02 -3.52839e+02 Constr. rmsd 3.05569e-06 DD step 17213999 vol min/aver 0.345 load imb.: force 11.2% pme mesh/force 1.082 Step Time 17214000 34428.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54300e+03 2.48122e+04 1.79376e+04 1.53302e+02 3.43993e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63033e+04 -1.60195e+03 -2.58985e+05 6.29774e+02 -1.42768e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54271e+04 -8.73405e+04 5.68884e+05 2.96678e+02 2.65617e+02 Constr. rmsd 3.26351e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17214999 vol min/aver 0.328! load imb.: force 9.7% pme mesh/force 1.117 Step Time 17215000 34430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52072e+03 2.48202e+04 1.79751e+04 1.80046e+02 3.51880e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62090e+04 -1.82492e+03 -2.59186e+05 6.19831e+02 -1.43167e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51697e+04 -8.79975e+04 5.69018e+05 2.95300e+02 2.39830e+02 Constr. rmsd 2.89781e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17215999 vol min/aver 0.316! load imb.: force 15.3% pme mesh/force 1.067 Step Time 17216000 34432.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50659e+03 2.45845e+04 1.80076e+04 2.12757e+02 3.41581e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63530e+04 -2.89587e+03 -2.58536e+05 5.96815e+02 -1.43755e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55173e+04 -8.82376e+04 5.69169e+05 2.97161e+02 -3.90515e+02 Constr. rmsd 3.06345e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17216999 vol min/aver 0.337! load imb.: force 10.7% pme mesh/force 1.114 Step Time 17217000 34434.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47863e+03 2.46255e+04 1.79075e+04 2.00942e+02 3.36100e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60162e+04 -2.66879e+03 -2.58402e+05 6.07627e+02 -1.43873e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46943e+04 -8.91790e+04 5.68993e+05 2.92755e+02 -3.03177e+02 Constr. rmsd 2.97195e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 17217999 vol min/aver 0.351! load imb.: force 9.9% pme mesh/force 1.124 Step Time 17218000 34436.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30024e+03 2.44120e+04 1.79809e+04 1.50089e+02 3.41860e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61546e+04 -1.74280e+03 -2.60055e+05 6.10773e+02 -1.44771e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46712e+04 -9.00995e+04 5.69008e+05 2.92632e+02 5.98835e+02 Constr. rmsd 2.97221e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17218999 vol min/aver 0.328! load imb.: force 10.2% pme mesh/force 1.074 Step Time 17219000 34438.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56680e+03 2.42294e+04 1.80053e+04 1.88266e+02 3.37097e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59859e+04 -2.19441e+03 -2.59400e+05 5.90970e+02 -1.44656e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51300e+04 -8.95265e+04 5.69040e+05 2.95087e+02 -2.04003e+02 Constr. rmsd 2.97418e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 17219999 vol min/aver 0.336! load imb.: force 9.7% pme mesh/force 1.137 Step Time 17220000 34440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43484e+03 2.42135e+04 1.78977e+04 2.02520e+02 3.49137e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62071e+04 -2.42466e+03 -2.59006e+05 5.72866e+02 -1.44411e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51329e+04 -8.92779e+04 5.69092e+05 2.95103e+02 4.45863e+02 Constr. rmsd 2.78920e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17220999 vol min/aver 0.331! load imb.: force 14.4% pme mesh/force 1.084 Step Time 17221000 34442.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38284e+03 2.39949e+04 1.77954e+04 1.93603e+02 3.40782e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61755e+04 -1.85428e+03 -2.59222e+05 5.85202e+02 -1.44542e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56467e+04 -8.88949e+04 5.69071e+05 2.97853e+02 -5.63562e+02 Constr. rmsd 3.11698e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17221999 vol min/aver 0.326! load imb.: force 11.4% pme mesh/force 1.122 Step Time 17222000 34444.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66732e+03 2.43837e+04 1.78651e+04 1.95306e+02 3.42019e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61001e+04 -2.56015e+03 -2.58133e+05 6.35393e+02 -1.43426e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52694e+04 -8.81571e+04 5.69251e+05 2.95834e+02 4.23906e+01 Constr. rmsd 2.94357e-06 DD step 17222999 vol min/aver 0.351 load imb.: force 9.8% pme mesh/force 1.121 Step Time 17223000 34446.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47388e+03 2.44756e+04 1.78086e+04 2.01035e+02 3.39221e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61815e+04 -2.34660e+03 -2.59527e+05 6.16400e+02 -1.44724e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56222e+04 -8.91021e+04 5.69274e+05 2.97722e+02 5.95531e+01 Constr. rmsd 2.94789e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17223999 vol min/aver 0.332! load imb.: force 12.2% pme mesh/force 1.050 Step Time 17224000 34448.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53187e+03 2.43940e+04 1.79094e+04 1.58661e+02 3.32679e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61643e+04 -2.52104e+03 -2.58837e+05 6.71913e+02 -1.44201e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46937e+04 -8.95073e+04 5.69357e+05 2.92752e+02 -1.39587e+02 Constr. rmsd 3.05843e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17224999 vol min/aver 0.341! load imb.: force 11.9% pme mesh/force 1.125 Step Time 17225000 34450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57491e+03 2.43498e+04 1.78579e+04 2.07504e+02 3.43576e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60825e+04 -2.68738e+03 -2.58893e+05 5.74075e+02 -1.44498e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55901e+04 -8.89077e+04 5.69239e+05 2.97550e+02 -1.39026e+02 Constr. rmsd 3.11014e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17225999 vol min/aver 0.367! load imb.: force 11.3% pme mesh/force 1.077 Step Time 17226000 34452.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68227e+03 2.40516e+04 1.78977e+04 2.29435e+02 3.37002e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60551e+04 -2.25338e+03 -2.59003e+05 6.08794e+02 -1.44362e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53025e+04 -8.90590e+04 5.69194e+05 2.96011e+02 -3.03747e+01 Constr. rmsd 3.20125e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17226999 vol min/aver 0.281! load imb.: force 16.0% pme mesh/force 1.081 Step Time 17227000 34454.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69930e+03 2.44865e+04 1.77849e+04 1.91246e+02 3.43549e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64708e+04 -2.26372e+03 -2.58854e+05 6.42073e+02 -1.43408e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60727e+04 -8.73352e+04 5.69454e+05 3.00133e+02 9.82794e+01 Constr. rmsd 2.97465e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17227999 vol min/aver 0.361! load imb.: force 12.5% pme mesh/force 1.131 Step Time 17228000 34456.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47728e+03 2.40636e+04 1.79018e+04 1.60628e+02 3.50502e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63890e+04 -2.32004e+03 -2.58597e+05 6.43862e+02 -1.43776e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58180e+04 -8.79582e+04 5.69404e+05 2.98770e+02 4.49355e+00 Constr. rmsd 3.08628e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17228999 vol min/aver 0.361! load imb.: force 12.8% pme mesh/force 1.109 Step Time 17229000 34458.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68539e+03 2.45532e+04 1.78871e+04 2.24250e+02 3.43766e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59653e+04 -2.44078e+03 -2.58455e+05 6.13591e+02 -1.43530e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50000e+04 -8.85296e+04 5.69522e+05 2.94392e+02 -4.23783e+01 Constr. rmsd 2.85489e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 17229999 vol min/aver 0.357! load imb.: force 9.5% pme mesh/force 1.122 Step Time 17230000 34460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43765e+03 2.43239e+04 1.78961e+04 1.65567e+02 3.36708e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61379e+04 -2.20783e+03 -2.58902e+05 6.04264e+02 -1.44177e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53230e+04 -8.88545e+04 5.69519e+05 2.96120e+02 1.01364e+02 Constr. rmsd 2.96213e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17230999 vol min/aver 0.339! load imb.: force 9.9% pme mesh/force 1.103 Step Time 17231000 34462.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44417e+03 2.46263e+04 1.77893e+04 1.90804e+02 3.43128e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60880e+04 -2.19701e+03 -2.59250e+05 6.06318e+02 -1.44271e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47915e+04 -8.94797e+04 5.69550e+05 2.93276e+02 1.12120e+02 Constr. rmsd 2.93785e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17231999 vol min/aver 0.351! load imb.: force 23.9% pme mesh/force 1.034 Step Time 17232000 34464.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51738e+03 2.45664e+04 1.80563e+04 1.84279e+02 3.33700e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59422e+04 -1.36723e+03 -2.59777e+05 6.08863e+02 -1.43932e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48078e+04 -8.91244e+04 5.69620e+05 2.93363e+02 1.84339e+02 Constr. rmsd 2.90904e-06 DD step 17232999 vol min/aver 0.337 load imb.: force 11.2% pme mesh/force 1.105 Step Time 17233000 34466.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53782e+03 2.43595e+04 1.80331e+04 1.98851e+02 3.50694e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62182e+04 -2.83632e+03 -2.58771e+05 6.21011e+02 -1.44131e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50153e+04 -8.91161e+04 5.69693e+05 2.94473e+02 -6.26590e+02 Constr. rmsd 2.92361e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17233999 vol min/aver 0.354! load imb.: force 11.5% pme mesh/force 1.099 Step Time 17234000 34468.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65850e+03 2.45973e+04 1.80650e+04 2.02910e+02 3.48188e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60208e+04 -2.78677e+03 -2.57643e+05 6.14431e+02 -1.42789e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51427e+04 -8.76462e+04 5.69706e+05 2.95155e+02 -1.10857e+02 Constr. rmsd 2.99779e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17234999 vol min/aver 0.358! load imb.: force 11.0% pme mesh/force 1.125 Step Time 17235000 34470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37470e+03 2.49010e+04 1.77387e+04 1.58835e+02 3.35387e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60630e+04 -2.01238e+03 -2.58274e+05 5.75919e+02 -1.43120e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62496e+04 -8.68704e+04 5.69618e+05 3.01080e+02 2.00698e+02 Constr. rmsd 3.11019e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17235999 vol min/aver 0.324! load imb.: force 11.6% pme mesh/force 1.109 Step Time 17236000 34472.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45920e+03 2.44627e+04 1.80759e+04 1.42987e+02 3.37400e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58971e+04 -2.07257e+03 -2.58922e+05 6.07414e+02 -1.43975e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50559e+04 -8.89191e+04 5.69666e+05 2.94691e+02 4.68455e+01 Constr. rmsd 3.09325e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17236999 vol min/aver 0.342! load imb.: force 12.1% pme mesh/force 1.111 Step Time 17237000 34474.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59673e+03 2.43669e+04 1.77425e+04 1.56581e+02 3.44903e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60155e+04 -2.04572e+03 -2.58813e+05 6.64208e+02 -1.43867e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47928e+04 -8.90740e+04 5.69593e+05 2.93283e+02 -2.12049e+02 Constr. rmsd 3.02989e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17237999 vol min/aver 0.329! load imb.: force 12.3% pme mesh/force 1.113 Step Time 17238000 34476.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47780e+03 2.41967e+04 1.80037e+04 1.49263e+02 3.50424e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59982e+04 -2.19807e+03 -2.58331e+05 6.42532e+02 -1.43557e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54871e+04 -8.80699e+04 5.69708e+05 2.96999e+02 1.80750e+02 Constr. rmsd 3.30150e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17238999 vol min/aver 0.300! load imb.: force 11.1% pme mesh/force 1.082 Step Time 17239000 34478.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50536e+03 2.41965e+04 1.79878e+04 1.74837e+02 3.52758e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61234e+04 -2.74781e+03 -2.59363e+05 6.04061e+02 -1.44991e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56782e+04 -8.93131e+04 5.69948e+05 2.98022e+02 6.29301e+01 Constr. rmsd 3.21059e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17239999 vol min/aver 0.301! load imb.: force 11.4% pme mesh/force 1.089 Step Time 17240000 34480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58556e+03 2.43124e+04 1.80188e+04 1.57793e+02 3.45355e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57426e+04 -2.48428e+03 -2.58701e+05 6.13782e+02 -1.44301e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52685e+04 -8.90322e+04 5.69990e+05 2.95829e+02 -1.99479e+02 Constr. rmsd 3.03295e-06 DD step 17240999 vol min/aver 0.318 load imb.: force 9.0% pme mesh/force 1.133 Step Time 17241000 34482.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32518e+03 2.36951e+04 1.79769e+04 1.79107e+02 3.65918e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60372e+04 -2.22214e+03 -2.58513e+05 6.33925e+02 -1.44228e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54750e+04 -8.87534e+04 5.69952e+05 2.96934e+02 4.92143e+01 Constr. rmsd 3.09074e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17241999 vol min/aver 0.319! load imb.: force 13.0% pme mesh/force 1.117 Step Time 17242000 34484.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45676e+03 2.42273e+04 1.79931e+04 2.16784e+02 3.40709e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57589e+04 -1.81900e+03 -2.59606e+05 6.30003e+02 -1.44735e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53678e+04 -8.93673e+04 5.70151e+05 2.96360e+02 2.26299e+02 Constr. rmsd 3.01941e-06 DD step 17242999 vol min/aver 0.347 load imb.: force 13.3% pme mesh/force 1.103 Step Time 17243000 34486.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50160e+03 2.45899e+04 1.78994e+04 2.14893e+02 3.37381e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58605e+04 -2.74898e+03 -2.57746e+05 6.02437e+02 -1.43452e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53551e+04 -8.80970e+04 5.70138e+05 2.96292e+02 -5.15329e+01 Constr. rmsd 2.92938e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17243999 vol min/aver 0.355! load imb.: force 9.5% pme mesh/force 1.111 Step Time 17244000 34488.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48751e+03 2.44975e+04 1.78287e+04 2.15020e+02 3.37688e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57507e+04 -2.01867e+03 -2.58631e+05 6.50573e+02 -1.43843e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50661e+04 -8.87768e+04 5.70279e+05 2.94745e+02 5.32150e+02 Constr. rmsd 3.08539e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 17244999 vol min/aver 0.362! load imb.: force 11.1% pme mesh/force 1.089 Step Time 17245000 34490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61265e+03 2.46266e+04 1.79971e+04 2.11501e+02 3.41425e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54882e+04 -2.30636e+03 -2.58599e+05 5.98600e+02 -1.43956e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49402e+04 -8.90161e+04 5.70394e+05 2.94072e+02 4.35294e+01 Constr. rmsd 2.93935e-06 DD step 17245999 vol min/aver 0.329 load imb.: force 8.8% pme mesh/force 1.106 Step Time 17246000 34492.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42409e+03 2.40073e+04 1.79478e+04 1.47821e+02 3.49843e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57494e+04 -1.88568e+03 -2.59565e+05 6.05321e+02 -1.45071e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46424e+04 -9.04286e+04 5.70356e+05 2.92478e+02 1.49129e+02 Constr. rmsd 3.05530e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17246999 vol min/aver 0.333! load imb.: force 10.3% pme mesh/force 1.131 Step Time 17247000 34494.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41981e+03 2.44072e+04 1.78420e+04 2.16205e+02 3.45071e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59110e+04 -2.79609e+03 -2.58756e+05 6.62154e+02 -1.44643e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55276e+04 -8.91155e+04 5.70186e+05 2.97216e+02 -2.92119e+02 Constr. rmsd 3.03946e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17247999 vol min/aver 0.321! load imb.: force 10.5% pme mesh/force 1.126 Step Time 17248000 34496.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70455e+03 2.43959e+04 1.79366e+04 2.03206e+02 3.32387e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61472e+04 -2.52824e+03 -2.58721e+05 6.34119e+02 -1.43904e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58614e+04 -8.80425e+04 5.70279e+05 2.99002e+02 -2.81256e+02 Constr. rmsd 3.05982e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 17248999 vol min/aver 0.298! load imb.: force 10.7% pme mesh/force 1.094 Step Time 17249000 34498.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56544e+03 2.42160e+04 1.81224e+04 2.15407e+02 3.52014e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60322e+04 -2.31823e+03 -2.58900e+05 6.09050e+02 -1.43938e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53416e+04 -8.85964e+04 5.70184e+05 2.96220e+02 1.74725e+02 Constr. rmsd 3.15901e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17249999 vol min/aver 0.316! load imb.: force 9.2% pme mesh/force 1.117 Step Time 17250000 34500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32195e+03 2.45505e+04 1.78892e+04 1.86539e+02 3.49993e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61135e+04 -1.98205e+03 -2.58865e+05 6.15440e+02 -1.43670e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57122e+04 -8.79575e+04 5.70163e+05 2.98204e+02 5.53007e+02 Constr. rmsd 3.06101e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17250999 vol min/aver 0.313! load imb.: force 11.4% pme mesh/force 1.149 Step Time 17251000 34502.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54613e+03 2.47941e+04 1.77846e+04 1.96401e+02 3.36454e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60679e+04 -2.62441e+03 -2.57713e+05 6.34921e+02 -1.42948e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50968e+04 -8.78516e+04 5.70255e+05 2.94910e+02 -4.50588e+02 Constr. rmsd 3.00992e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17251999 vol min/aver 0.316! load imb.: force 9.7% pme mesh/force 1.163 Step Time 17252000 34504.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50055e+03 2.43879e+04 1.79842e+04 1.84717e+02 3.38371e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60227e+04 -2.83204e+03 -2.57448e+05 6.26248e+02 -1.43190e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64900e+04 -8.67004e+04 5.70167e+05 3.02367e+02 -3.56793e+02 Constr. rmsd 3.03654e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17252999 vol min/aver 0.295! load imb.: force 12.2% pme mesh/force 1.122 Step Time 17253000 34506.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52009e+03 2.44708e+04 1.78909e+04 1.55680e+02 3.46370e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59666e+04 -2.57550e+03 -2.57535e+05 6.22705e+02 -1.43020e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58797e+04 -8.71401e+04 5.70300e+05 2.99100e+02 3.52495e+02 Constr. rmsd 3.04589e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17253999 vol min/aver 0.312! load imb.: force 9.7% pme mesh/force 1.134 Step Time 17254000 34508.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61444e+03 2.42579e+04 1.79172e+04 1.76846e+02 3.46699e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58298e+04 -2.56905e+03 -2.57377e+05 6.64265e+02 -1.43018e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54444e+04 -8.75740e+04 5.70312e+05 2.96770e+02 2.09166e+02 Constr. rmsd 3.23233e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17254999 vol min/aver 0.308! load imb.: force 10.5% pme mesh/force 1.114 Step Time 17255000 34510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60237e+03 2.42998e+04 1.80526e+04 1.66502e+02 3.47490e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57967e+04 -2.41050e+03 -2.58208e+05 6.56119e+02 -1.43569e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55596e+04 -8.80095e+04 5.70486e+05 2.97387e+02 2.27258e+01 Constr. rmsd 2.98198e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 17255999 vol min/aver 0.318! load imb.: force 9.6% pme mesh/force 1.091 Step Time 17256000 34512.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65125e+03 2.41249e+04 1.79114e+04 1.63522e+02 3.48289e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59056e+04 -1.87970e+03 -2.58916e+05 6.20093e+02 -1.43936e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55722e+04 -8.83639e+04 5.70556e+05 2.97455e+02 1.39891e+02 Constr. rmsd 3.03164e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17256999 vol min/aver 0.303! load imb.: force 10.0% pme mesh/force 1.110 Step Time 17257000 34514.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43910e+03 2.41165e+04 1.79182e+04 1.89559e+02 3.33997e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59722e+04 -1.79708e+03 -2.59876e+05 6.03118e+02 -1.45095e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51170e+04 -8.99776e+04 5.70680e+05 2.95018e+02 2.92335e+00 Constr. rmsd 2.97162e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17257999 vol min/aver 0.314! load imb.: force 8.8% pme mesh/force 1.120 Step Time 17258000 34516.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51170e+03 2.48311e+04 1.79719e+04 1.96288e+02 3.45025e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56254e+04 -2.21696e+03 -2.59192e+05 6.56777e+02 -1.44166e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48417e+04 -8.93240e+04 5.70847e+05 2.93544e+02 4.73755e+01 Constr. rmsd 2.92744e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17258999 vol min/aver 0.320! load imb.: force 11.8% pme mesh/force 1.129 Step Time 17259000 34518.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52906e+03 2.42381e+04 1.79452e+04 1.68846e+02 3.43721e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61386e+04 -2.00977e+03 -2.59292e+05 6.18667e+02 -1.44226e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56301e+04 -8.85961e+04 5.70838e+05 2.97764e+02 1.85166e+02 Constr. rmsd 2.88547e-06 DD step 17259999 vol min/aver 0.328 load imb.: force 9.2% pme mesh/force 1.101 Step Time 17260000 34520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39473e+03 2.43015e+04 1.80814e+04 1.83227e+02 3.47814e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57167e+04 -2.66577e+03 -2.57778e+05 6.13332e+02 -1.43675e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54977e+04 -8.81776e+04 5.70876e+05 2.97055e+02 6.00745e+01 Constr. rmsd 2.94603e-06 DD step 17260999 vol min/aver 0.325 load imb.: force 10.6% pme mesh/force 1.108 Step Time 17261000 34522.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49462e+03 2.46519e+04 1.79965e+04 1.94610e+02 3.43061e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57002e+04 -2.89666e+03 -2.58188e+05 6.26956e+02 -1.43989e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55387e+04 -8.84502e+04 5.70846e+05 2.97275e+02 -3.34626e+02 Constr. rmsd 3.04812e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17261999 vol min/aver 0.315! load imb.: force 10.1% pme mesh/force 1.124 Step Time 17262000 34524.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30381e+03 2.44070e+04 1.79837e+04 1.50650e+02 3.41034e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55236e+04 -1.99970e+03 -2.59280e+05 6.07213e+02 -1.44894e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58343e+04 -8.90592e+04 5.70947e+05 2.98858e+02 8.38932e+00 Constr. rmsd 2.95319e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17262999 vol min/aver 0.324! load imb.: force 10.0% pme mesh/force 1.122 Step Time 17263000 34526.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37300e+03 2.42090e+04 1.79506e+04 1.68829e+02 3.37836e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57124e+04 -2.22644e+03 -2.59053e+05 5.94747e+02 -1.44893e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55743e+04 -8.93187e+04 5.70962e+05 2.97465e+02 3.08906e+02 Constr. rmsd 3.16543e-06 DD step 17263999 vol min/aver 0.354 load imb.: force 13.2% pme mesh/force 1.167 Step Time 17264000 34528.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26543e+03 2.39641e+04 1.78191e+04 1.78911e+02 3.44488e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57770e+04 -2.16785e+03 -2.58839e+05 6.54299e+02 -1.44904e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55675e+04 -8.93361e+04 5.71073e+05 2.97429e+02 3.00665e+02 Constr. rmsd 3.18815e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 17264999 vol min/aver 0.351! load imb.: force 10.5% pme mesh/force 1.113 Step Time 17265000 34530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56764e+03 2.38808e+04 1.80508e+04 1.98054e+02 3.37007e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55432e+04 -2.23434e+03 -2.59089e+05 6.54691e+02 -1.45058e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50657e+04 -8.99926e+04 5.70971e+05 2.94743e+02 -8.97249e+01 Constr. rmsd 3.03998e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 17265999 vol min/aver 0.338! load imb.: force 13.2% pme mesh/force 1.110 Step Time 17266000 34532.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.74143e+03 2.40428e+04 1.81144e+04 1.73316e+02 3.44824e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57978e+04 -2.09504e+03 -2.59226e+05 6.16600e+02 -1.44386e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59017e+04 -8.84845e+04 5.71020e+05 2.99218e+02 -2.67520e+00 Constr. rmsd 2.99994e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 17266999 vol min/aver 0.332! load imb.: force 10.4% pme mesh/force 1.105 Step Time 17267000 34534.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28033e+03 2.44752e+04 1.81334e+04 2.27583e+02 3.36674e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55731e+04 -2.00883e+03 -2.58305e+05 5.79262e+02 -1.43679e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44979e+04 -8.91807e+04 5.71047e+05 2.91704e+02 3.17974e+02 Constr. rmsd 3.06905e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17267999 vol min/aver 0.344! load imb.: force 10.8% pme mesh/force 1.157 Step Time 17268000 34536.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45902e+03 2.44870e+04 1.78746e+04 1.56636e+02 3.25830e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56754e+04 -1.61213e+03 -2.60390e+05 6.51942e+02 -1.45439e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42978e+04 -9.11411e+04 5.70981e+05 2.90633e+02 -6.71112e+02 Constr. rmsd 2.94076e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17268999 vol min/aver 0.321! load imb.: force 11.2% pme mesh/force 1.060 Step Time 17269000 34538.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59849e+03 2.42842e+04 1.77571e+04 1.75370e+02 3.42718e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59326e+04 -1.85138e+03 -2.59461e+05 6.43315e+02 -1.44494e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50584e+04 -8.94361e+04 5.71074e+05 2.94704e+02 -1.44259e+02 Constr. rmsd 3.01353e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17269999 vol min/aver 0.314! load imb.: force 15.3% pme mesh/force 1.094 Step Time 17270000 34540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52635e+03 2.44217e+04 1.79078e+04 1.99719e+02 3.38035e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57481e+04 -2.44263e+03 -2.57955e+05 6.27411e+02 -1.43586e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48851e+04 -8.87009e+04 5.71018e+05 2.93776e+02 -2.02281e+02 Constr. rmsd 3.02670e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17270999 vol min/aver 0.314! load imb.: force 10.0% pme mesh/force 1.115 Step Time 17271000 34542.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39832e+03 2.43955e+04 1.79721e+04 1.64967e+02 3.44766e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59404e+04 -2.40583e+03 -2.58710e+05 6.43430e+02 -1.44154e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47192e+04 -8.94347e+04 5.71132e+05 2.92889e+02 3.14978e+02 Constr. rmsd 2.97429e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 17271999 vol min/aver 0.311! load imb.: force 12.2% pme mesh/force 1.056 Step Time 17272000 34544.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45698e+03 2.43971e+04 1.77091e+04 1.87409e+02 3.30550e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58879e+04 -2.23586e+03 -2.59384e+05 6.48582e+02 -1.45027e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49547e+04 -9.00723e+04 5.71201e+05 2.94149e+02 -1.92999e+02 Constr. rmsd 3.00500e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17272999 vol min/aver 0.329! load imb.: force 8.8% pme mesh/force 1.071 Step Time 17273000 34546.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.85652e+03 2.43784e+04 1.78558e+04 1.78069e+02 3.39218e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56569e+04 -2.20624e+03 -2.58648e+05 6.39263e+02 -1.43897e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49432e+04 -8.89538e+04 5.71234e+05 2.94088e+02 -2.34708e+02 Constr. rmsd 3.05232e-06 DD step 17273999 vol min/aver 0.327 load imb.: force 8.4% pme mesh/force 1.114 Step Time 17274000 34548.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52467e+03 2.46375e+04 1.78738e+04 2.14151e+02 3.35205e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59261e+04 -1.88460e+03 -2.59108e+05 6.60024e+02 -1.43804e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52794e+04 -8.85251e+04 5.71350e+05 2.95887e+02 3.93017e+01 Constr. rmsd 2.95831e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17274999 vol min/aver 0.303! load imb.: force 11.8% pme mesh/force 1.079 Step Time 17275000 34550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50342e+03 2.46809e+04 1.78928e+04 2.06128e+02 3.42288e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59172e+04 -1.97529e+03 -2.59028e+05 6.84253e+02 -1.43696e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54658e+04 -8.82300e+04 5.71441e+05 2.96885e+02 6.24978e+01 Constr. rmsd 2.98283e-06 DD step 17275999 vol min/aver 0.294 load imb.: force 10.2% pme mesh/force 1.095 Step Time 17276000 34552.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46264e+03 2.43268e+04 1.79778e+04 1.98794e+02 3.46030e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58356e+04 -2.26093e+03 -2.58499e+05 6.34669e+02 -1.43863e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60253e+04 -8.78379e+04 5.71361e+05 2.99880e+02 3.36538e+02 Constr. rmsd 3.07802e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17276999 vol min/aver 0.281! load imb.: force 9.2% pme mesh/force 1.090 Step Time 17277000 34554.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36311e+03 2.41936e+04 1.79278e+04 1.74658e+02 3.49365e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60292e+04 -2.06589e+03 -2.58265e+05 6.64968e+02 -1.43484e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60342e+04 -8.74502e+04 5.71342e+05 2.99927e+02 6.14479e+02 Constr. rmsd 3.14883e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17277999 vol min/aver 0.272! load imb.: force 9.8% pme mesh/force 1.102 Step Time 17278000 34556.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31494e+03 2.44492e+04 1.79042e+04 1.59709e+02 3.44624e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59524e+04 -2.73523e+03 -2.58515e+05 6.38459e+02 -1.44385e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56968e+04 -8.86884e+04 5.71317e+05 2.98121e+02 1.38893e+02 Constr. rmsd 3.03035e-06 DD step 17278999 vol min/aver 0.280 load imb.: force 9.2% pme mesh/force 1.076 Step Time 17279000 34558.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54153e+03 2.40766e+04 1.77767e+04 1.52987e+02 3.46670e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58818e+04 -2.05359e+03 -2.58918e+05 6.54587e+02 -1.44421e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59143e+04 -8.85065e+04 5.71243e+05 2.99286e+02 -7.74675e+01 Constr. rmsd 3.08871e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 17279999 vol min/aver 0.295! load imb.: force 10.8% pme mesh/force 1.087 Step Time 17280000 34560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23385e+03 2.44969e+04 1.81302e+04 1.93870e+02 3.50783e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58812e+04 -2.12830e+03 -2.58900e+05 6.37079e+02 -1.43947e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58440e+04 -8.81033e+04 5.71329e+05 2.98909e+02 1.88982e+02 Constr. rmsd 3.10684e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17280999 vol min/aver 0.294! load imb.: force 10.6% pme mesh/force 1.069 Step Time 17281000 34562.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45991e+03 2.44285e+04 1.79814e+04 1.74804e+02 3.52273e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58815e+04 -3.03772e+03 -2.58024e+05 6.77661e+02 -1.43936e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55562e+04 -8.83794e+04 5.71438e+05 2.97369e+02 1.72039e+02 Constr. rmsd 3.06952e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17281999 vol min/aver 0.309! load imb.: force 7.9% pme mesh/force 1.064 Step Time 17282000 34564.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56119e+03 2.42777e+04 1.79221e+04 2.23794e+02 3.35626e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59958e+04 -2.08213e+03 -2.59032e+05 6.25546e+02 -1.44152e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55219e+04 -8.86298e+04 5.71480e+05 2.97185e+02 -2.48588e+02 Constr. rmsd 2.99210e-06 DD step 17282999 vol min/aver 0.298 load imb.: force 10.9% pme mesh/force 1.104 Step Time 17283000 34566.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52218e+03 2.43582e+04 1.80528e+04 1.88499e+02 3.38202e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57956e+04 -2.53519e+03 -2.58582e+05 6.54249e+02 -1.44164e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52692e+04 -8.88948e+04 5.71515e+05 2.95833e+02 -5.42687e+01 Constr. rmsd 3.02918e-06 DD step 17283999 vol min/aver 0.296 load imb.: force 13.3% pme mesh/force 1.079 Step Time 17284000 34568.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46899e+03 2.45132e+04 1.79159e+04 1.48479e+02 3.44521e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58279e+04 -2.51998e+03 -2.58257e+05 6.25017e+02 -1.43832e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59819e+04 -8.78499e+04 5.71625e+05 2.99647e+02 2.48218e+02 Constr. rmsd 2.98729e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 17284999 vol min/aver 0.295! load imb.: force 9.2% pme mesh/force 1.066 Step Time 17285000 34570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50883e+03 2.41430e+04 1.78384e+04 1.56756e+02 3.51036e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59580e+04 -2.72969e+03 -2.58501e+05 6.35083e+02 -1.44480e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52606e+04 -8.92192e+04 5.71495e+05 2.95786e+02 -2.66085e+02 Constr. rmsd 2.99715e-06 DD step 17285999 vol min/aver 0.304 load imb.: force 11.9% pme mesh/force 1.098 Step Time 17286000 34572.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45885e+03 2.41451e+04 1.80324e+04 2.02848e+02 3.42960e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58721e+04 -1.92492e+03 -2.59192e+05 6.33592e+02 -1.44342e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51951e+04 -8.91471e+04 5.71598e+05 2.95436e+02 6.45246e+00 Constr. rmsd 3.07369e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17286999 vol min/aver 0.302! load imb.: force 11.1% pme mesh/force 1.043 Step Time 17287000 34574.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.76203e+03 2.42521e+04 1.79958e+04 1.96132e+02 3.48306e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57480e+04 -2.62755e+03 -2.58514e+05 5.98910e+02 -1.44106e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48110e+04 -8.92950e+04 5.71549e+05 2.93380e+02 -3.15618e+02 Constr. rmsd 3.02580e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17287999 vol min/aver 0.293! load imb.: force 11.2% pme mesh/force 1.093 Step Time 17288000 34576.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58670e+03 2.40422e+04 1.79600e+04 1.89197e+02 3.47107e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57716e+04 -1.58015e+03 -2.60064e+05 6.36097e+02 -1.44987e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51020e+04 -8.98850e+04 5.71574e+05 2.94938e+02 -4.48320e+02 Constr. rmsd 2.97361e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17288999 vol min/aver 0.263! load imb.: force 15.3% pme mesh/force 1.111 Step Time 17289000 34578.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44230e+03 2.37926e+04 1.78657e+04 2.02064e+02 3.34548e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59421e+04 -2.12760e+03 -2.59937e+05 6.83188e+02 -1.45791e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46482e+04 -9.11425e+04 5.71473e+05 2.92508e+02 -6.07428e+02 Constr. rmsd 2.88461e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17289999 vol min/aver 0.260! load imb.: force 9.7% pme mesh/force 1.070 Step Time 17290000 34580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26803e+03 2.41036e+04 1.79350e+04 1.88885e+02 3.39072e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59831e+04 -2.68516e+03 -2.58374e+05 6.39195e+02 -1.44550e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55083e+04 -8.90420e+04 5.71594e+05 2.97112e+02 -1.72665e+01 Constr. rmsd 3.04586e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 17290999 vol min/aver 0.289! load imb.: force 12.8% pme mesh/force 1.119 Step Time 17291000 34582.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61626e+03 2.43651e+04 1.81807e+04 1.95459e+02 3.39186e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56889e+04 -2.53272e+03 -2.58560e+05 6.17835e+02 -1.44037e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59776e+04 -8.80592e+04 5.71638e+05 2.99624e+02 1.65104e+02 Constr. rmsd 2.91116e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17291999 vol min/aver 0.292! load imb.: force 10.9% pme mesh/force 1.097 Step Time 17292000 34584.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38678e+03 2.42552e+04 1.80661e+04 2.02809e+02 3.55155e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56516e+04 -2.55271e+03 -2.57964e+05 6.49326e+02 -1.43753e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57605e+04 -8.79923e+04 5.71810e+05 2.98462e+02 3.85147e+02 Constr. rmsd 3.04926e-06 DD step 17292999 vol min/aver 0.304 load imb.: force 9.5% pme mesh/force 1.105 Step Time 17293000 34586.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46407e+03 2.39430e+04 1.79874e+04 1.77367e+02 3.43658e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57769e+04 -2.16833e+03 -2.58375e+05 6.35635e+02 -1.44122e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54922e+04 -8.86298e+04 5.71869e+05 2.97026e+02 4.03413e+02 Constr. rmsd 2.98406e-06 DD step 17293999 vol min/aver 0.292 load imb.: force 13.7% pme mesh/force 1.111 Step Time 17294000 34588.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40501e+03 2.44979e+04 1.80293e+04 1.80050e+02 3.41381e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56117e+04 -2.79208e+03 -2.57526e+05 5.85638e+02 -1.43595e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51494e+04 -8.84452e+04 5.71856e+05 2.95191e+02 -1.39815e+02 Constr. rmsd 3.03293e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17294999 vol min/aver 0.294! load imb.: force 11.0% pme mesh/force 1.059 Step Time 17295000 34590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60953e+03 2.44817e+04 1.79568e+04 1.72432e+02 3.51311e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56548e+04 -2.21948e+03 -2.57560e+05 6.61518e+02 -1.42730e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54433e+04 -8.72863e+04 5.71862e+05 2.96764e+02 4.11297e+01 Constr. rmsd 3.08316e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17295999 vol min/aver 0.299! load imb.: force 9.5% pme mesh/force 1.075 Step Time 17296000 34592.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.74913e+03 2.43417e+04 1.79743e+04 1.53990e+02 3.35568e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58069e+04 -2.11354e+03 -2.58767e+05 5.77408e+02 -1.43921e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58377e+04 -8.80834e+04 5.71937e+05 2.98875e+02 1.13215e+02 Constr. rmsd 3.09764e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17296999 vol min/aver 0.309! load imb.: force 10.7% pme mesh/force 1.074 Step Time 17297000 34594.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37627e+03 2.43849e+04 1.81619e+04 1.84427e+02 3.46783e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59571e+04 -2.22786e+03 -2.58950e+05 6.58313e+02 -1.43987e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52427e+04 -8.87445e+04 5.71954e+05 2.95691e+02 1.84494e+02 Constr. rmsd 3.01441e-06 DD step 17297999 vol min/aver 0.324 load imb.: force 10.2% pme mesh/force 1.064 Step Time 17298000 34596.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52136e+03 2.42720e+04 1.78293e+04 1.74690e+02 3.31544e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58467e+04 -2.07433e+03 -2.58666e+05 6.23317e+02 -1.44158e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55126e+04 -8.86453e+04 5.71921e+05 2.97136e+02 2.76583e+01 Constr. rmsd 3.08618e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17298999 vol min/aver 0.337! load imb.: force 13.7% pme mesh/force 1.084 Step Time 17299000 34598.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60244e+03 2.38484e+04 1.80577e+04 1.88142e+02 3.49091e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58864e+04 -1.92496e+03 -2.58856e+05 6.34548e+02 -1.44072e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51083e+04 -8.89639e+04 5.72167e+05 2.94971e+02 -2.08414e+01 Constr. rmsd 3.03261e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 17299999 vol min/aver 0.356! load imb.: force 10.8% pme mesh/force 1.102 Step Time 17300000 34600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34390e+03 2.40997e+04 1.79835e+04 1.93890e+02 3.41482e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59465e+04 -2.66146e+03 -2.58781e+05 6.03182e+02 -1.44857e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56093e+04 -8.92473e+04 5.72235e+05 2.97653e+02 4.43026e+01 Constr. rmsd 3.00486e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 17300999 vol min/aver 0.348! load imb.: force 15.0% pme mesh/force 1.068 Step Time 17301000 34602.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60116e+03 2.46035e+04 1.79674e+04 1.72230e+02 3.38936e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58618e+04 -1.89589e+03 -2.59895e+05 6.43235e+02 -1.44552e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54574e+04 -8.90945e+04 5.72388e+05 2.96840e+02 -8.85362e+01 Constr. rmsd 2.96003e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17301999 vol min/aver 0.367! load imb.: force 11.3% pme mesh/force 1.056 Step Time 17302000 34604.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49432e+03 2.42309e+04 1.78787e+04 1.65036e+02 3.37975e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59211e+04 -1.96766e+03 -2.59564e+05 7.03689e+02 -1.44758e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49005e+04 -8.98574e+04 5.72415e+05 2.93859e+02 1.55225e+02 Constr. rmsd 2.99138e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17302999 vol min/aver 0.371! load imb.: force 9.7% pme mesh/force 1.076 Step Time 17303000 34606.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64734e+03 2.43340e+04 1.79172e+04 1.78306e+02 3.40883e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55472e+04 -2.55351e+03 -2.58287e+05 5.92649e+02 -1.44215e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48147e+04 -8.94000e+04 5.72279e+05 2.93400e+02 8.76732e+01 Constr. rmsd 3.12002e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17303999 vol min/aver 0.349! load imb.: force 12.2% pme mesh/force 1.033 Step Time 17304000 34608.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47698e+03 2.44026e+04 1.77021e+04 1.64664e+02 3.44145e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57912e+04 -2.34928e+03 -2.58985e+05 5.90328e+02 -1.44765e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55330e+04 -8.92323e+04 5.72326e+05 2.97244e+02 2.05827e+02 Constr. rmsd 3.08443e-06 DD step 17304999 vol min/aver 0.369 load imb.: force 9.5% pme mesh/force 1.058 Step Time 17305000 34610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57888e+03 2.47530e+04 1.78060e+04 1.60411e+02 3.30527e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60260e+04 -2.46499e+03 -2.58676e+05 6.07965e+02 -1.43903e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58732e+04 -8.80298e+04 5.72525e+05 2.99066e+02 -4.10839e+02 Constr. rmsd 3.08039e-06 DD step 17305999 vol min/aver 0.350 load imb.: force 9.7% pme mesh/force 1.063 Step Time 17306000 34612.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56225e+03 2.48691e+04 1.77370e+04 2.25158e+02 3.29347e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60305e+04 -2.30824e+03 -2.59040e+05 6.19707e+02 -1.44011e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46124e+04 -8.93982e+04 5.72488e+05 2.92317e+02 -4.04457e+02 Constr. rmsd 3.04233e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17306999 vol min/aver 0.353! load imb.: force 12.9% pme mesh/force 1.090 Step Time 17307000 34614.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45903e+03 2.41820e+04 1.79492e+04 1.76649e+02 3.42663e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59582e+04 -2.63635e+03 -2.58940e+05 6.12436e+02 -1.44812e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55151e+04 -8.92968e+04 5.72341e+05 2.97149e+02 -3.99560e+02 Constr. rmsd 2.90283e-06 DD step 17307999 vol min/aver 0.348 load imb.: force 10.5% pme mesh/force 1.109 Step Time 17308000 34616.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44812e+03 2.43603e+04 1.79171e+04 2.18064e+02 3.44512e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60055e+04 -2.65664e+03 -2.58701e+05 6.36552e+02 -1.44327e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52381e+04 -8.90891e+04 5.72601e+05 2.95666e+02 -3.24210e+02 Constr. rmsd 3.06466e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17308999 vol min/aver 0.358! load imb.: force 11.3% pme mesh/force 1.069 Step Time 17309000 34618.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35832e+03 2.46159e+04 1.80178e+04 1.74570e+02 3.39776e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58795e+04 -2.75587e+03 -2.57995e+05 6.58519e+02 -1.43648e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56552e+04 -8.79929e+04 5.72453e+05 2.97899e+02 -3.39035e+02 Constr. rmsd 2.79831e-06 DD step 17309999 vol min/aver 0.355 load imb.: force 10.6% pme mesh/force 1.111 Step Time 17310000 34620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64103e+03 2.45759e+04 1.79227e+04 2.06024e+02 3.42270e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61112e+04 -2.39166e+03 -2.58306e+05 6.53273e+02 -1.43164e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58424e+04 -8.73219e+04 5.72432e+05 2.98901e+02 -3.95484e+02 Constr. rmsd 3.09203e-06 DD step 17310999 vol min/aver 0.347 load imb.: force 12.2% pme mesh/force 1.099 Step Time 17311000 34622.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47133e+03 2.41765e+04 1.77429e+04 1.75643e+02 3.37506e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59624e+04 -1.96688e+03 -2.58640e+05 6.13409e+02 -1.44090e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53836e+04 -8.87063e+04 5.72372e+05 2.96445e+02 9.83724e+01 Constr. rmsd 2.92428e-06 DD step 17311999 vol min/aver 0.348 load imb.: force 10.4% pme mesh/force 1.086 Step Time 17312000 34624.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52922e+03 2.38157e+04 1.78545e+04 1.91784e+02 3.37545e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59540e+04 -2.73440e+03 -2.58769e+05 6.33512e+02 -1.45149e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53172e+04 -8.98315e+04 5.72745e+05 2.96089e+02 -2.43203e+02 Constr. rmsd 2.99522e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17312999 vol min/aver 0.361! load imb.: force 13.8% pme mesh/force 1.057 Step Time 17313000 34626.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56401e+03 2.41305e+04 1.78499e+04 1.81022e+02 3.34942e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58917e+04 -2.21453e+03 -2.59339e+05 6.32402e+02 -1.44954e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43686e+04 -9.05856e+04 5.72828e+05 2.91012e+02 5.63661e+01 Constr. rmsd 3.10936e-06 DD step 17313999 vol min/aver 0.361 load imb.: force 10.9% pme mesh/force 1.109 Step Time 17314000 34628.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48333e+03 2.43103e+04 1.76927e+04 1.78956e+02 3.36109e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58719e+04 -2.90261e+03 -2.58175e+05 6.69988e+02 -1.44509e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48816e+04 -8.96279e+04 5.72708e+05 2.93758e+02 -2.58270e+02 Constr. rmsd 2.99696e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17314999 vol min/aver 0.367! load imb.: force 7.5% pme mesh/force 1.093 Step Time 17315000 34630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40630e+03 2.42875e+04 1.77834e+04 1.88344e+02 3.41935e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59612e+04 -2.53011e+03 -2.58091e+05 6.48328e+02 -1.43927e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53128e+04 -8.86137e+04 5.72893e+05 2.96066e+02 1.95744e+02 Constr. rmsd 2.95295e-06 DD step 17315999 vol min/aver 0.374 load imb.: force 8.8% pme mesh/force 1.100 Step Time 17316000 34632.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56182e+03 2.44441e+04 1.79460e+04 2.19924e+02 3.43382e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59774e+04 -2.80168e+03 -2.58216e+05 6.28709e+02 -1.43805e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53715e+04 -8.84339e+04 5.72719e+05 2.96380e+02 -3.90076e+02 Constr. rmsd 2.94522e-06 DD step 17316999 vol min/aver 0.368 load imb.: force 9.8% pme mesh/force 1.083 Step Time 17317000 34634.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46698e+03 2.42750e+04 1.78529e+04 1.61053e+02 3.41606e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57956e+04 -1.55741e+03 -2.58750e+05 6.49873e+02 -1.43690e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54019e+04 -8.82882e+04 5.72865e+05 2.96543e+02 4.74653e+02 Constr. rmsd 3.02423e-06 DD step 17317999 vol min/aver 0.368 load imb.: force 10.3% pme mesh/force 1.101 Step Time 17318000 34636.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51449e+03 2.45804e+04 1.77624e+04 1.55525e+02 3.41547e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58686e+04 -2.62037e+03 -2.58459e+05 6.47030e+02 -1.44135e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57510e+04 -8.83838e+04 5.72968e+05 2.98412e+02 3.13461e+02 Constr. rmsd 2.98808e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17318999 vol min/aver 0.357! load imb.: force 10.1% pme mesh/force 1.101 Step Time 17319000 34638.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32256e+03 2.42067e+04 1.79263e+04 2.05644e+02 3.43180e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58114e+04 -3.02005e+03 -2.58164e+05 6.35926e+02 -1.44643e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47078e+04 -8.99357e+04 5.72967e+05 2.92828e+02 1.44828e+02 Constr. rmsd 2.93587e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17319999 vol min/aver 0.373! load imb.: force 13.7% pme mesh/force 1.041 Step Time 17320000 34640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.20131e+03 2.46019e+04 1.76925e+04 1.83835e+02 3.36421e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56751e+04 -2.51228e+03 -2.58543e+05 6.30743e+02 -1.44706e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49201e+04 -8.97854e+04 5.72997e+05 2.93964e+02 -2.02211e+02 Constr. rmsd 2.90940e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17320999 vol min/aver 0.362! load imb.: force 15.5% pme mesh/force 1.067 Step Time 17321000 34642.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50177e+03 2.43916e+04 1.77164e+04 2.12555e+02 3.41353e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58263e+04 -1.86460e+03 -2.59280e+05 6.55630e+02 -1.44427e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46797e+04 -8.97470e+04 5.73155e+05 2.92677e+02 2.42107e+02 Constr. rmsd 3.03502e-06 DD step 17321999 vol min/aver 0.365 load imb.: force 11.0% pme mesh/force 1.115 Step Time 17322000 34644.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48362e+03 2.45711e+04 1.77642e+04 1.94263e+02 3.43789e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58239e+04 -1.98880e+03 -2.59214e+05 5.99974e+02 -1.44328e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52860e+04 -8.90422e+04 5.73136e+05 2.95922e+02 2.14203e+02 Constr. rmsd 2.94459e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17322999 vol min/aver 0.383! load imb.: force 10.1% pme mesh/force 1.113 Step Time 17323000 34646.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26186e+03 2.44254e+04 1.78852e+04 1.54566e+02 3.41072e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57965e+04 -2.57955e+03 -2.58786e+05 6.17955e+02 -1.44813e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51745e+04 -8.96387e+04 5.73285e+05 2.95325e+02 7.08631e+01 Constr. rmsd 3.16655e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17323999 vol min/aver 0.364! load imb.: force 10.4% pme mesh/force 1.098 Step Time 17324000 34648.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38275e+03 2.40134e+04 1.78533e+04 1.62611e+02 3.43269e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59090e+04 -2.37744e+03 -2.58419e+05 6.22734e+02 -1.44419e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54175e+04 -8.90019e+04 5.73116e+05 2.96626e+02 2.74913e+02 Constr. rmsd 3.03396e-06 DD step 17324999 vol min/aver 0.354 load imb.: force 9.5% pme mesh/force 1.084 Step Time 17325000 34650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40968e+03 2.47463e+04 1.79505e+04 2.07367e+02 3.41945e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58636e+04 -2.33210e+03 -2.57958e+05 6.18561e+02 -1.43074e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47857e+04 -8.82887e+04 5.73284e+05 2.93245e+02 1.97752e+02 Constr. rmsd 2.99569e-06 DD step 17325999 vol min/aver 0.359 load imb.: force 10.6% pme mesh/force 1.122 Step Time 17326000 34652.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51497e+03 2.45331e+04 1.80200e+04 1.79674e+02 3.45623e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60607e+04 -2.24081e+03 -2.58636e+05 6.86510e+02 -1.43425e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57489e+04 -8.76765e+04 5.73332e+05 2.98400e+02 5.53267e+01 Constr. rmsd 3.05419e-06 DD step 17326999 vol min/aver 0.366 load imb.: force 9.5% pme mesh/force 1.061 Step Time 17327000 34654.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43222e+03 2.42397e+04 1.79111e+04 1.83387e+02 3.42962e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60303e+04 -2.08228e+03 -2.58189e+05 6.59323e+02 -1.43385e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60136e+04 -8.73717e+04 5.73268e+05 2.99817e+02 -8.63268e+01 Constr. rmsd 3.10595e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17327999 vol min/aver 0.358! load imb.: force 9.7% pme mesh/force 1.045 Step Time 17328000 34656.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51156e+03 2.47421e+04 1.79390e+04 2.26966e+02 3.44388e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59301e+04 -2.66104e+03 -2.57611e+05 6.46748e+02 -1.42832e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63289e+04 -8.65027e+04 5.73274e+05 3.01505e+02 -1.90737e+02 Constr. rmsd 3.17646e-06 DD step 17328999 vol min/aver 0.362 load imb.: force 11.7% pme mesh/force 1.096 Step Time 17329000 34658.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50594e+03 2.43736e+04 1.79640e+04 1.72935e+02 3.41880e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59413e+04 -2.73909e+03 -2.58007e+05 6.40828e+02 -1.43728e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57856e+04 -8.79428e+04 5.73120e+05 2.98597e+02 -2.65948e+02 Constr. rmsd 3.04534e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17329999 vol min/aver 0.341! load imb.: force 11.8% pme mesh/force 1.108 Step Time 17330000 34660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51432e+03 2.41496e+04 1.77459e+04 1.95293e+02 3.45176e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61969e+04 -2.20181e+03 -2.59127e+05 6.50704e+02 -1.44424e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48964e+04 -8.95280e+04 5.73254e+05 2.93837e+02 -8.99469e+01 Constr. rmsd 3.00857e-06 DD step 17330999 vol min/aver 0.326 load imb.: force 12.7% pme mesh/force 1.079 Step Time 17331000 34662.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47749e+03 2.39968e+04 1.80271e+04 1.69692e+02 3.54322e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61376e+04 -1.87883e+03 -2.59762e+05 6.33170e+02 -1.44656e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43974e+04 -9.02584e+04 5.73338e+05 2.91166e+02 -4.15838e+01 Constr. rmsd 2.87479e-06 DD step 17331999 vol min/aver 0.351 load imb.: force 10.2% pme mesh/force 1.073 Step Time 17332000 34664.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56458e+03 2.42706e+04 1.79437e+04 2.08548e+02 3.37406e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62282e+04 -2.32776e+03 -2.58449e+05 6.47606e+02 -1.43540e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53642e+04 -8.81757e+04 5.73464e+05 2.96341e+02 6.02525e+01 Constr. rmsd 3.02259e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17332999 vol min/aver 0.339! load imb.: force 13.1% pme mesh/force 1.035 Step Time 17333000 34666.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58936e+03 2.43506e+04 1.81503e+04 1.73832e+02 3.48435e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60284e+04 -2.38290e+03 -2.58743e+05 6.03812e+02 -1.43745e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49236e+04 -8.88218e+04 5.73461e+05 2.93983e+02 1.03988e+00 Constr. rmsd 2.98948e-06 DD step 17333999 vol min/aver 0.362 load imb.: force 12.9% pme mesh/force 1.076 Step Time 17334000 34668.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56794e+03 2.45884e+04 1.79096e+04 1.67020e+02 3.40269e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60461e+04 -2.78208e+03 -2.57296e+05 5.99797e+02 -1.42797e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55919e+04 -8.72047e+04 5.73588e+05 2.97560e+02 -2.61137e+02 Constr. rmsd 3.13636e-06 DD step 17334999 vol min/aver 0.383 load imb.: force 12.2% pme mesh/force 1.109 Step Time 17335000 34670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65122e+03 2.39782e+04 1.78052e+04 1.90857e+02 3.42892e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60559e+04 -2.69331e+03 -2.58452e+05 6.43106e+02 -1.44392e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59699e+04 -8.84220e+04 5.73684e+05 2.99583e+02 -2.51868e+02 Constr. rmsd 3.14212e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17335999 vol min/aver 0.361! load imb.: force 10.3% pme mesh/force 1.107 Step Time 17336000 34672.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49488e+03 2.47250e+04 1.81017e+04 1.70436e+02 3.46086e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60099e+04 -3.37424e+03 -2.57412e+05 6.09292e+02 -1.43214e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54936e+04 -8.77201e+04 5.73665e+05 2.97034e+02 -5.74378e+02 Constr. rmsd 3.05314e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17336999 vol min/aver 0.344! load imb.: force 13.7% pme mesh/force 1.120 Step Time 17337000 34674.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54716e+03 2.41406e+04 1.81809e+04 2.04887e+02 3.40691e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60728e+04 -2.79637e+03 -2.58229e+05 5.98465e+02 -1.43874e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45641e+04 -8.93097e+04 5.73672e+05 2.92059e+02 -1.70769e+01 Constr. rmsd 2.91082e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17337999 vol min/aver 0.347! load imb.: force 12.7% pme mesh/force 1.067 Step Time 17338000 34676.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59883e+03 2.45010e+04 1.79026e+04 1.77465e+02 3.39726e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61842e+04 -1.99333e+03 -2.59665e+05 6.14049e+02 -1.44283e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56102e+04 -8.86731e+04 5.73718e+05 2.97658e+02 9.93799e+01 Constr. rmsd 2.98045e-06 DD step 17338999 vol min/aver 0.336 load imb.: force 9.4% pme mesh/force 1.050 Step Time 17339000 34678.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60551e+03 2.47324e+04 1.78095e+04 1.65052e+02 3.41591e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59122e+04 -2.80571e+03 -2.58375e+05 5.87317e+02 -1.43953e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54241e+04 -8.85292e+04 5.73795e+05 2.96661e+02 3.61880e+01 Constr. rmsd 2.91408e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 17339999 vol min/aver 0.338! load imb.: force 11.1% pme mesh/force 1.106 Step Time 17340000 34680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30560e+03 2.45838e+04 1.79293e+04 1.89978e+02 3.40648e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58452e+04 -2.07008e+03 -2.59627e+05 6.01724e+02 -1.44835e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51437e+04 -8.96909e+04 5.73874e+05 2.95161e+02 1.07132e+02 Constr. rmsd 2.98076e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17340999 vol min/aver 0.337! load imb.: force 9.3% pme mesh/force 1.080 Step Time 17341000 34682.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32030e+03 2.44230e+04 1.78451e+04 2.00507e+02 3.44730e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58385e+04 -1.91666e+03 -2.59393e+05 6.30547e+02 -1.44605e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48672e+04 -8.97374e+04 5.73871e+05 2.93681e+02 3.72042e+02 Constr. rmsd 2.93414e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17341999 vol min/aver 0.340! load imb.: force 9.3% pme mesh/force 1.127 Step Time 17342000 34684.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49041e+03 2.40596e+04 1.78954e+04 1.69052e+02 3.45952e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62462e+04 -2.11820e+03 -2.59626e+05 6.30417e+02 -1.44793e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48079e+04 -8.99853e+04 5.73911e+05 2.93363e+02 3.46387e+02 Constr. rmsd 3.00537e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 17342999 vol min/aver 0.322! load imb.: force 10.4% pme mesh/force 1.073 Step Time 17343000 34686.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39303e+03 2.39317e+04 1.79369e+04 2.22253e+02 3.57047e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59074e+04 -2.03453e+03 -2.59782e+05 6.24618e+02 -1.45230e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44508e+04 -9.07794e+04 5.73920e+05 2.91452e+02 3.45938e+02 Constr. rmsd 2.86154e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 17343999 vol min/aver 0.357! load imb.: force 10.7% pme mesh/force 1.071 Step Time 17344000 34688.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53099e+03 2.41247e+04 1.79717e+04 1.82502e+02 3.37011e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60902e+04 -1.93537e+03 -2.59240e+05 6.28526e+02 -1.44277e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47064e+04 -8.95707e+04 5.73821e+05 2.92820e+02 -1.81362e+02 Constr. rmsd 3.05956e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17344999 vol min/aver 0.357! load imb.: force 10.4% pme mesh/force 1.118 Step Time 17345000 34690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54224e+03 2.43842e+04 1.78616e+04 1.66593e+02 3.51473e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62085e+04 -2.05883e+03 -2.59491e+05 6.05319e+02 -1.44266e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55301e+04 -8.87364e+04 5.74018e+05 2.97229e+02 -5.42754e+01 Constr. rmsd 2.92595e-06 DD step 17345999 vol min/aver 0.337 load imb.: force 9.8% pme mesh/force 1.071 Step Time 17346000 34692.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45784e+03 2.41396e+04 1.77265e+04 1.75831e+02 3.46525e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61250e+04 -2.10200e+03 -2.59555e+05 6.30271e+02 -1.44937e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54801e+04 -8.94567e+04 5.73993e+05 2.96962e+02 -2.73721e+02 Constr. rmsd 2.85570e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17346999 vol min/aver 0.358! load imb.: force 11.9% pme mesh/force 1.149 Step Time 17347000 34694.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57145e+03 2.45302e+04 1.79489e+04 1.59779e+02 3.37191e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60410e+04 -2.71008e+03 -2.58235e+05 6.57912e+02 -1.43664e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58013e+04 -8.78626e+04 5.74087e+05 2.98681e+02 -1.67177e+02 Constr. rmsd 3.08722e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17347999 vol min/aver 0.351! load imb.: force 10.9% pme mesh/force 1.096 Step Time 17348000 34696.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.77597e+03 2.46324e+04 1.77445e+04 1.83734e+02 3.42755e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61571e+04 -2.87058e+03 -2.57428e+05 6.61805e+02 -1.42716e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.66852e+04 -8.60307e+04 5.74270e+05 3.03412e+02 6.63867e+01 Constr. rmsd 3.08191e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17348999 vol min/aver 0.342! load imb.: force 9.1% pme mesh/force 1.107 Step Time 17349000 34698.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51920e+03 2.45730e+04 1.78893e+04 1.98643e+02 3.39735e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62471e+04 -2.96301e+03 -2.57594e+05 6.03021e+02 -1.43130e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56250e+04 -8.75048e+04 5.74236e+05 2.97737e+02 -1.98654e-01 Constr. rmsd 3.25006e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 17349999 vol min/aver 0.328! load imb.: force 11.2% pme mesh/force 1.098 Step Time 17350000 34700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31594e+03 2.44582e+04 1.79279e+04 1.56329e+02 3.37019e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61142e+04 -2.06466e+03 -2.59127e+05 6.14886e+02 -1.44234e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58274e+04 -8.84068e+04 5.74488e+05 2.98820e+02 7.93910e+02 Constr. rmsd 3.00107e-06 Writing checkpoint, step 17350900 at Thu Mar 9 16:05:43 2023 DD load balancing is limited by minimum cell size in dimension Z DD step 17350999 vol min/aver 0.342! load imb.: force 12.9% pme mesh/force 1.136 Step Time 17351000 34702.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46165e+03 2.43205e+04 1.78831e+04 1.73201e+02 3.49129e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62202e+04 -2.71583e+03 -2.58641e+05 6.17978e+02 -1.44189e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52272e+04 -8.89617e+04 5.74439e+05 2.95608e+02 3.16111e+02 Constr. rmsd 3.12653e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17351999 vol min/aver 0.359! load imb.: force 10.0% pme mesh/force 1.123 Step Time 17352000 34704.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39673e+03 2.43141e+04 1.80518e+04 1.82705e+02 3.44301e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62897e+04 -2.44150e+03 -2.58553e+05 6.30919e+02 -1.43686e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56444e+04 -8.80414e+04 5.74433e+05 2.97841e+02 -1.63866e+02 Constr. rmsd 3.03275e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17352999 vol min/aver 0.356! load imb.: force 11.9% pme mesh/force 1.110 Step Time 17353000 34706.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41036e+03 2.47648e+04 1.80315e+04 2.04619e+02 3.42370e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60576e+04 -3.20000e+03 -2.57733e+05 5.93999e+02 -1.43447e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54892e+04 -8.79576e+04 5.74367e+05 2.97010e+02 -1.86663e+02 Constr. rmsd 2.97834e-06 DD step 17353999 vol min/aver 0.344 load imb.: force 12.0% pme mesh/force 1.083 Step Time 17354000 34708.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48799e+03 2.45209e+04 1.79135e+04 1.92620e+02 3.42860e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60421e+04 -2.44336e+03 -2.57879e+05 6.26030e+02 -1.43110e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48795e+04 -8.82306e+04 5.74458e+05 2.93747e+02 1.42695e+01 Constr. rmsd 3.15450e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 17354999 vol min/aver 0.352! load imb.: force 9.7% pme mesh/force 1.107 Step Time 17355000 34710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47723e+03 2.43854e+04 1.79668e+04 2.30874e+02 3.45123e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61232e+04 -2.45773e+03 -2.58371e+05 6.28591e+02 -1.43565e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51526e+04 -8.84125e+04 5.74319e+05 2.95208e+02 -6.92209e+02 Constr. rmsd 3.03770e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17355999 vol min/aver 0.325! load imb.: force 9.2% pme mesh/force 1.129 Step Time 17356000 34712.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51134e+03 2.46383e+04 1.78118e+04 1.91335e+02 3.42411e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62061e+04 -2.31933e+03 -2.58506e+05 6.31876e+02 -1.43410e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55509e+04 -8.78594e+04 5.74455e+05 2.97341e+02 2.28080e+02 Constr. rmsd 3.03925e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17356999 vol min/aver 0.336! load imb.: force 13.9% pme mesh/force 1.121 Step Time 17357000 34714.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39364e+03 2.45267e+04 1.79642e+04 2.09948e+02 3.40125e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59561e+04 -1.99708e+03 -2.58985e+05 6.14626e+02 -1.43915e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54384e+04 -8.84770e+04 5.74639e+05 2.96738e+02 4.11020e+02 Constr. rmsd 2.99925e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 17357999 vol min/aver 0.312! load imb.: force 10.9% pme mesh/force 1.069 Step Time 17358000 34716.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47897e+03 2.44072e+04 1.78117e+04 1.90092e+02 3.36632e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63235e+04 -1.76569e+03 -2.60113e+05 5.90594e+02 -1.44710e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57237e+04 -8.89865e+04 5.74611e+05 2.98265e+02 -1.32158e+01 Constr. rmsd 3.01969e-06 DD step 17358999 vol min/aver 0.318 load imb.: force 12.6% pme mesh/force 1.091 Step Time 17359000 34718.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58147e+03 2.44545e+04 1.80666e+04 2.11566e+02 3.44439e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60562e+04 -2.31782e+03 -2.59210e+05 6.25457e+02 -1.44088e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52525e+04 -8.88352e+04 5.74746e+05 2.95743e+02 1.10319e+02 Constr. rmsd 2.96847e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17359999 vol min/aver 0.341! load imb.: force 11.1% pme mesh/force 1.088 Step Time 17360000 34720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40626e+03 2.44291e+04 1.80294e+04 2.02250e+02 3.42546e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60647e+04 -2.13981e+03 -2.58866e+05 6.10906e+02 -1.43838e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57278e+04 -8.81101e+04 5.74689e+05 2.98287e+02 8.60494e+01 Constr. rmsd 3.06959e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17360999 vol min/aver 0.333! load imb.: force 10.2% pme mesh/force 1.123 Step Time 17361000 34722.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60631e+03 2.45583e+04 1.81236e+04 1.67194e+02 3.50318e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62611e+04 -2.48831e+03 -2.58881e+05 6.19229e+02 -1.43530e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55772e+04 -8.79530e+04 5.74818e+05 2.97481e+02 -1.55413e+02 Constr. rmsd 3.05607e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 17361999 vol min/aver 0.327! load imb.: force 12.7% pme mesh/force 1.108 Step Time 17362000 34724.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35753e+03 2.46646e+04 1.79839e+04 2.06931e+02 3.44305e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60832e+04 -2.03962e+03 -2.58554e+05 6.57927e+02 -1.43197e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61199e+04 -8.70767e+04 5.74900e+05 3.00386e+02 4.67414e+02 Constr. rmsd 3.08421e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17362999 vol min/aver 0.320! load imb.: force 9.8% pme mesh/force 1.109 Step Time 17363000 34726.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48242e+03 2.49389e+04 1.79941e+04 1.95127e+02 3.43187e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58800e+04 -2.72792e+03 -2.57378e+05 6.84940e+02 -1.42498e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51745e+04 -8.73240e+04 5.74887e+05 2.95326e+02 1.33550e+02 Constr. rmsd 3.00965e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 17363999 vol min/aver 0.335! load imb.: force 10.0% pme mesh/force 1.125 Step Time 17364000 34728.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60450e+03 2.47589e+04 1.78070e+04 1.80425e+02 3.35100e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59114e+04 -1.95785e+03 -2.59126e+05 6.15056e+02 -1.43855e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59496e+04 -8.79059e+04 5.74931e+05 2.99474e+02 -1.62505e+02 Constr. rmsd 3.12324e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17364999 vol min/aver 0.331! load imb.: force 10.4% pme mesh/force 1.149 Step Time 17365000 34730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32910e+03 2.44555e+04 1.79414e+04 1.84650e+02 3.40303e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62030e+04 -2.02209e+03 -2.59034e+05 6.70444e+02 -1.43869e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52744e+04 -8.85949e+04 5.74821e+05 2.95861e+02 4.26996e+02 Constr. rmsd 3.01516e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17365999 vol min/aver 0.335! load imb.: force 12.9% pme mesh/force 1.109 Step Time 17366000 34732.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42050e+03 2.42226e+04 1.77723e+04 1.43198e+02 3.36094e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60832e+04 -1.77366e+03 -2.59444e+05 6.60944e+02 -1.44554e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59767e+04 -8.85775e+04 5.74840e+05 2.99619e+02 5.85564e+02 Constr. rmsd 2.92828e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17366999 vol min/aver 0.351! load imb.: force 10.5% pme mesh/force 1.103 Step Time 17367000 34734.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39878e+03 2.45647e+04 1.79293e+04 1.81217e+02 3.49694e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60401e+04 -2.72723e+03 -2.58218e+05 6.27045e+02 -1.43707e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53305e+04 -8.83768e+04 5.74917e+05 2.96161e+02 2.24982e+02 Constr. rmsd 3.04847e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17367999 vol min/aver 0.343! load imb.: force 14.3% pme mesh/force 1.086 Step Time 17368000 34736.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63070e+03 2.43649e+04 1.78964e+04 1.69489e+02 3.33833e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58609e+04 -1.62844e+03 -2.59844e+05 6.24152e+02 -1.44588e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51082e+04 -8.94798e+04 5.74876e+05 2.94971e+02 -2.21519e+01 Constr. rmsd 2.90896e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17368999 vol min/aver 0.334! load imb.: force 14.8% pme mesh/force 1.087 Step Time 17369000 34738.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46065e+03 2.45288e+04 1.80945e+04 1.83806e+02 3.50669e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61842e+04 -2.56225e+03 -2.58784e+05 6.30601e+02 -1.43757e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56149e+04 -8.81421e+04 5.75048e+05 2.97683e+02 2.79173e+02 Constr. rmsd 2.94864e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17369999 vol min/aver 0.325! load imb.: force 11.1% pme mesh/force 1.108 Step Time 17370000 34740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51010e+03 2.44674e+04 1.79790e+04 1.53756e+02 3.34175e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59370e+04 -2.29227e+03 -2.58569e+05 6.46448e+02 -1.43826e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51091e+04 -8.87167e+04 5.75082e+05 2.94976e+02 4.93611e+02 Constr. rmsd 3.02237e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17370999 vol min/aver 0.324! load imb.: force 12.2% pme mesh/force 1.084 Step Time 17371000 34742.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48378e+03 2.42973e+04 1.79695e+04 1.81734e+02 3.40078e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60639e+04 -2.36537e+03 -2.58734e+05 6.64463e+02 -1.44038e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44148e+04 -8.96236e+04 5.75274e+05 2.91259e+02 -5.06484e+01 Constr. rmsd 3.08888e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17371999 vol min/aver 0.334! load imb.: force 9.0% pme mesh/force 1.103 Step Time 17372000 34744.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56449e+03 2.44153e+04 1.79714e+04 2.13300e+02 3.41479e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61260e+04 -2.53675e+03 -2.58891e+05 6.29730e+02 -1.44093e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54568e+04 -8.86362e+04 5.75434e+05 2.96837e+02 -1.85573e+02 Constr. rmsd 2.97288e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17372999 vol min/aver 0.340! load imb.: force 11.4% pme mesh/force 1.106 Step Time 17373000 34746.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33983e+03 2.47066e+04 1.78620e+04 1.90369e+02 3.40305e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59293e+04 -2.69522e+03 -2.58544e+05 6.28931e+02 -1.44179e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57916e+04 -8.83874e+04 5.75362e+05 2.98629e+02 2.93436e+02 Constr. rmsd 3.02031e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17373999 vol min/aver 0.326! load imb.: force 13.3% pme mesh/force 1.107 Step Time 17374000 34748.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44252e+03 2.43914e+04 1.80033e+04 1.98791e+02 3.36408e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61413e+04 -2.24239e+03 -2.59092e+05 6.45986e+02 -1.44147e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49087e+04 -8.92380e+04 5.75348e+05 2.93903e+02 1.21133e+02 Constr. rmsd 3.01555e-06 DD step 17374999 vol min/aver 0.335 load imb.: force 9.0% pme mesh/force 1.113 Step Time 17375000 34750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57621e+03 2.45059e+04 1.77768e+04 1.71747e+02 3.38218e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60720e+04 -1.82601e+03 -2.59384e+05 6.08001e+02 -1.44117e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55661e+04 -8.85507e+04 5.75347e+05 2.97422e+02 3.50019e+01 Constr. rmsd 3.05998e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17375999 vol min/aver 0.367! load imb.: force 8.2% pme mesh/force 1.114 Step Time 17376000 34752.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68868e+03 2.45279e+04 1.79149e+04 1.70319e+02 3.28228e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59490e+04 -2.61960e+03 -2.57920e+05 6.28988e+02 -1.43378e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54421e+04 -8.79355e+04 5.75337e+05 2.96758e+02 -1.81122e+02 Constr. rmsd 2.92166e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17376999 vol min/aver 0.366! load imb.: force 9.2% pme mesh/force 1.124 Step Time 17377000 34754.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43402e+03 2.42571e+04 1.80942e+04 1.87448e+02 3.44608e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59130e+04 -1.89167e+03 -2.59234e+05 6.55949e+02 -1.44138e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57348e+04 -8.84029e+04 5.75426e+05 2.98325e+02 5.12742e+02 Constr. rmsd 3.13404e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17377999 vol min/aver 0.370! load imb.: force 9.2% pme mesh/force 1.086 Step Time 17378000 34756.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59465e+03 2.44094e+04 1.78908e+04 1.83196e+02 3.46123e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58731e+04 -2.50000e+03 -2.58828e+05 5.99822e+02 -1.44316e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57360e+04 -8.85796e+04 5.75569e+05 2.98331e+02 1.51946e+02 Constr. rmsd 3.09612e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 17378999 vol min/aver 0.362! load imb.: force 10.2% pme mesh/force 1.114 Step Time 17379000 34758.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33142e+03 2.41627e+04 1.78980e+04 1.91775e+02 3.46299e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61048e+04 -2.13765e+03 -2.58895e+05 6.50965e+02 -1.44230e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51840e+04 -8.90461e+04 5.75532e+05 2.95376e+02 5.94560e+02 Constr. rmsd 3.12079e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17379999 vol min/aver 0.352! load imb.: force 10.8% pme mesh/force 1.096 Step Time 17380000 34760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51142e+03 2.46043e+04 1.78321e+04 1.82711e+02 3.39171e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58624e+04 -2.18451e+03 -2.58911e+05 6.84731e+02 -1.44026e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52094e+04 -8.88171e+04 5.75507e+05 2.95512e+02 4.13171e+02 Constr. rmsd 3.05010e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17380999 vol min/aver 0.350! load imb.: force 10.1% pme mesh/force 1.139 Step Time 17381000 34762.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62774e+03 2.44205e+04 1.78663e+04 1.68377e+02 3.43530e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58817e+04 -2.68484e+03 -2.58764e+05 6.22083e+02 -1.44427e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49814e+04 -8.94456e+04 5.75531e+05 2.94292e+02 -2.33922e+02 Constr. rmsd 2.99517e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 17381999 vol min/aver 0.340! load imb.: force 8.2% pme mesh/force 1.125 Step Time 17382000 34764.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42015e+03 2.41581e+04 1.78802e+04 1.44245e+02 3.35218e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60893e+04 -2.21594e+03 -2.59206e+05 6.25612e+02 -1.44752e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50055e+04 -8.97466e+04 5.75620e+05 2.94421e+02 3.13451e+02 Constr. rmsd 2.99523e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17382999 vol min/aver 0.348! load imb.: force 9.3% pme mesh/force 1.119 Step Time 17383000 34766.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63093e+03 2.43324e+04 1.79145e+04 2.23860e+02 3.41069e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58465e+04 -2.76149e+03 -2.58165e+05 6.87141e+02 -1.43880e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55417e+04 -8.83387e+04 5.75504e+05 2.97291e+02 -1.75010e+02 Constr. rmsd 3.13319e-06 DD step 17383999 vol min/aver 0.349 load imb.: force 9.0% pme mesh/force 1.126 Step Time 17384000 34768.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40037e+03 2.40863e+04 1.78706e+04 2.20803e+02 3.43675e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58396e+04 -2.10088e+03 -2.59487e+05 5.74281e+02 -1.45159e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52034e+04 -8.99559e+04 5.75772e+05 2.95480e+02 4.64987e+02 Constr. rmsd 3.11018e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 17384999 vol min/aver 0.352! load imb.: force 10.5% pme mesh/force 1.142 Step Time 17385000 34770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48576e+03 2.44237e+04 1.79852e+04 1.82935e+02 3.51990e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60328e+04 -2.21276e+03 -2.59066e+05 6.62676e+02 -1.43986e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51794e+04 -8.88068e+04 5.75815e+05 2.95352e+02 5.42169e+02 Constr. rmsd 2.86838e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17385999 vol min/aver 0.338! load imb.: force 10.3% pme mesh/force 1.114 Step Time 17386000 34772.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57473e+03 2.43250e+04 1.78845e+04 1.72762e+02 3.37078e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61910e+04 -2.29637e+03 -2.59354e+05 6.23490e+02 -1.44509e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53488e+04 -8.91598e+04 5.75631e+05 2.96259e+02 1.24457e+02 Constr. rmsd 2.95200e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17386999 vol min/aver 0.349! load imb.: force 9.6% pme mesh/force 1.090 Step Time 17387000 34774.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49323e+03 2.40431e+04 1.77805e+04 1.57409e+02 3.40978e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60332e+04 -2.81531e+03 -2.58803e+05 6.44426e+02 -1.45057e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50647e+04 -8.99918e+04 5.75837e+05 2.94738e+02 -9.34124e+00 Constr. rmsd 3.16236e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 17387999 vol min/aver 0.354! load imb.: force 16.1% pme mesh/force 1.076 Step Time 17388000 34776.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38292e+03 2.42708e+04 1.79589e+04 2.03534e+02 3.37997e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59721e+04 -2.58569e+03 -2.59211e+05 6.17400e+02 -1.45012e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42444e+04 -9.07671e+04 5.75844e+05 2.90347e+02 -1.45164e+02 Constr. rmsd 2.89429e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17388999 vol min/aver 0.372! load imb.: force 13.5% pme mesh/force 1.042 Step Time 17389000 34778.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48918e+03 2.43776e+04 1.77557e+04 2.01490e+02 3.46462e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59083e+04 -2.56235e+03 -2.59311e+05 5.99375e+02 -1.45077e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51247e+04 -8.99522e+04 5.75951e+05 2.95059e+02 2.78055e+02 Constr. rmsd 2.94911e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17389999 vol min/aver 0.376! load imb.: force 9.5% pme mesh/force 1.059 Step Time 17390000 34780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57971e+03 2.41968e+04 1.80438e+04 1.88683e+02 3.38166e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59820e+04 -2.68795e+03 -2.58565e+05 6.31686e+02 -1.44249e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51890e+04 -8.90598e+04 5.75838e+05 2.95403e+02 -2.16471e+02 Constr. rmsd 3.02919e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17390999 vol min/aver 0.360! load imb.: force 10.8% pme mesh/force 1.081 Step Time 17391000 34782.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62180e+03 2.44743e+04 1.79636e+04 2.16203e+02 3.38382e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59792e+04 -2.34823e+03 -2.59074e+05 6.24330e+02 -1.44159e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56464e+04 -8.85130e+04 5.75843e+05 2.97852e+02 -1.97870e+02 Constr. rmsd 3.01006e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17391999 vol min/aver 0.394! load imb.: force 10.3% pme mesh/force 1.056 Step Time 17392000 34784.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56212e+03 2.49655e+04 1.80414e+04 1.83997e+02 3.38641e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57589e+04 -2.18472e+03 -2.58800e+05 6.37617e+02 -1.43449e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53177e+04 -8.81315e+04 5.75941e+05 2.96092e+02 4.36057e+02 Constr. rmsd 3.01645e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17392999 vol min/aver 0.365! load imb.: force 11.3% pme mesh/force 1.088 Step Time 17393000 34786.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59040e+03 2.41187e+04 1.80359e+04 1.90865e+02 3.39135e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58782e+04 -2.34011e+03 -2.58530e+05 6.57882e+02 -1.44006e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44953e+04 -8.95112e+04 5.76012e+05 2.91690e+02 1.91073e+02 Constr. rmsd 2.99878e-06 DD step 17393999 vol min/aver 0.344 load imb.: force 10.5% pme mesh/force 1.080 Step Time 17394000 34788.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48908e+03 2.44625e+04 1.78306e+04 1.84521e+02 3.44248e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61395e+04 -2.23306e+03 -2.59163e+05 5.84462e+02 -1.44263e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52936e+04 -8.89691e+04 5.76092e+05 2.95963e+02 -2.42844e+02 Constr. rmsd 2.93476e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17394999 vol min/aver 0.360! load imb.: force 11.2% pme mesh/force 1.117 Step Time 17395000 34790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62383e+03 2.47847e+04 1.79951e+04 1.88354e+02 3.34860e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57920e+04 -2.78684e+03 -2.58265e+05 6.28283e+02 -1.43691e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50881e+04 -8.86024e+04 5.76088e+05 2.94863e+02 1.62026e+02 Constr. rmsd 3.01006e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 17395999 vol min/aver 0.359! load imb.: force 10.9% pme mesh/force 1.119 Step Time 17396000 34792.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47890e+03 2.43366e+04 1.80352e+04 2.01486e+02 3.44396e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58154e+04 -2.17526e+03 -2.58887e+05 6.03119e+02 -1.44148e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56361e+04 -8.85115e+04 5.76087e+05 2.97796e+02 1.23924e+02 Constr. rmsd 3.00860e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17396999 vol min/aver 0.349! load imb.: force 10.6% pme mesh/force 1.065 Step Time 17397000 34794.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31703e+03 2.42492e+04 1.78495e+04 2.11590e+02 3.38624e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59503e+04 -2.21886e+03 -2.58975e+05 6.10429e+02 -1.44619e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55650e+04 -8.90544e+04 5.76132e+05 2.97416e+02 6.62415e+01 Constr. rmsd 3.02159e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17397999 vol min/aver 0.366! load imb.: force 11.6% pme mesh/force 1.058 Step Time 17398000 34796.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54432e+03 2.45080e+04 1.79428e+04 1.82315e+02 3.44195e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58487e+04 -1.87605e+03 -2.59732e+05 6.30274e+02 -1.44510e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43665e+04 -9.01437e+04 5.76206e+05 2.91001e+02 2.15955e+02 Constr. rmsd 2.83563e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17398999 vol min/aver 0.358! load imb.: force 10.8% pme mesh/force 1.063 Step Time 17399000 34798.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57388e+03 2.45825e+04 1.79220e+04 1.54933e+02 3.37986e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57618e+04 -2.84635e+03 -2.58461e+05 6.77367e+02 -1.44255e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42630e+04 -8.99919e+04 5.76194e+05 2.90447e+02 -5.98187e+02 Constr. rmsd 3.02537e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 17399999 vol min/aver 0.379! load imb.: force 8.5% pme mesh/force 1.088 Step Time 17400000 34800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43168e+03 2.41773e+04 1.79351e+04 1.85007e+02 3.48231e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60375e+04 -1.85228e+03 -2.59141e+05 6.13415e+02 -1.44131e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54809e+04 -8.86498e+04 5.76092e+05 2.96966e+02 5.01479e+02 Constr. rmsd 2.91042e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17400999 vol min/aver 0.378! load imb.: force 13.0% pme mesh/force 1.127 Step Time 17401000 34802.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50412e+03 2.45344e+04 1.80127e+04 1.79206e+02 3.41619e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58501e+04 -3.01956e+03 -2.57779e+05 6.48544e+02 -1.43653e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55783e+04 -8.80752e+04 5.76080e+05 2.97487e+02 -4.23538e+02 Constr. rmsd 3.17300e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17401999 vol min/aver 0.352! load imb.: force 13.8% pme mesh/force 1.043 Step Time 17402000 34804.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52470e+03 2.44899e+04 1.80232e+04 2.30497e+02 3.35663e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60426e+04 -1.41130e+03 -2.59598e+05 6.06999e+02 -1.43735e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57557e+04 -8.79788e+04 5.76206e+05 2.98437e+02 4.03949e+02 Constr. rmsd 2.99482e-06 DD step 17402999 vol min/aver 0.358 load imb.: force 15.4% pme mesh/force 1.087 Step Time 17403000 34806.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67184e+03 2.44381e+04 1.80008e+04 2.05475e+02 3.36974e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61801e+04 -2.41084e+03 -2.58770e+05 6.60342e+02 -1.43654e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58750e+04 -8.77790e+04 5.76190e+05 2.99075e+02 -3.43926e+02 Constr. rmsd 3.04661e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17403999 vol min/aver 0.355! load imb.: force 14.3% pme mesh/force 1.033 Step Time 17404000 34808.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60973e+03 2.42029e+04 1.80381e+04 1.63730e+02 3.41909e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59102e+04 -1.73495e+03 -2.59255e+05 6.04191e+02 -1.44042e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58062e+04 -8.82359e+04 5.76418e+05 2.98707e+02 2.67463e+02 Constr. rmsd 3.00970e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17404999 vol min/aver 0.335! load imb.: force 9.7% pme mesh/force 1.118 Step Time 17405000 34810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45498e+03 2.41102e+04 1.79294e+04 1.86303e+02 3.40617e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58932e+04 -2.88015e+03 -2.58219e+05 5.56530e+02 -1.44562e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52244e+04 -8.93380e+04 5.76494e+05 2.95593e+02 -8.01890e+01 Constr. rmsd 3.08279e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17405999 vol min/aver 0.338! load imb.: force 12.1% pme mesh/force 1.088 Step Time 17406000 34812.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61078e+03 2.47013e+04 1.78713e+04 2.05404e+02 3.40982e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57400e+04 -2.40493e+03 -2.58823e+05 6.23376e+02 -1.44066e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51407e+04 -8.89253e+04 5.76711e+05 2.95145e+02 -5.10091e+01 Constr. rmsd 2.95554e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17406999 vol min/aver 0.358! load imb.: force 9.0% pme mesh/force 1.069 Step Time 17407000 34814.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47875e+03 2.41020e+04 1.77598e+04 2.00002e+02 3.41606e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59076e+04 -2.31146e+03 -2.59417e+05 6.07302e+02 -1.45257e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50963e+04 -9.01607e+04 5.76760e+05 2.94907e+02 -1.39461e+02 Constr. rmsd 2.99830e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17407999 vol min/aver 0.333! load imb.: force 11.3% pme mesh/force 1.088 Step Time 17408000 34816.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46040e+03 2.38927e+04 1.77882e+04 1.86397e+02 3.41020e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58044e+04 -1.68404e+03 -2.59885e+05 6.20321e+02 -1.45407e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46587e+04 -9.07480e+04 5.76759e+05 2.92565e+02 3.74785e+02 Constr. rmsd 2.95889e-06 DD step 17408999 vol min/aver 0.361 load imb.: force 11.5% pme mesh/force 1.106 Step Time 17409000 34818.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56406e+03 2.46991e+04 1.78651e+04 1.60168e+02 3.30319e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55930e+04 -2.32679e+03 -2.58687e+05 6.16864e+02 -1.44213e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56606e+04 -8.85522e+04 5.76719e+05 2.97927e+02 6.34201e+01 Constr. rmsd 2.99244e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 17409999 vol min/aver 0.362! load imb.: force 9.6% pme mesh/force 1.057 Step Time 17410000 34820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48401e+03 2.42502e+04 1.78571e+04 1.69635e+02 3.53142e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60985e+04 -2.20059e+03 -2.59883e+05 6.16893e+02 -1.45076e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55315e+04 -8.95444e+04 5.76829e+05 2.97236e+02 5.95272e+02 Constr. rmsd 3.05417e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 17410999 vol min/aver 0.364! load imb.: force 12.4% pme mesh/force 1.086 Step Time 17411000 34822.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70249e+03 2.44002e+04 1.80010e+04 1.87657e+02 3.47658e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57529e+04 -2.59316e+03 -2.58622e+05 6.03883e+02 -1.44090e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54426e+04 -8.86477e+04 5.76854e+05 2.96760e+02 -1.52097e+02 Constr. rmsd 3.03273e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17411999 vol min/aver 0.375! load imb.: force 10.0% pme mesh/force 1.069 Step Time 17412000 34824.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34378e+03 2.44676e+04 1.79263e+04 2.16278e+02 3.36279e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59459e+04 -2.95782e+03 -2.58514e+05 5.93600e+02 -1.44615e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55832e+04 -8.90320e+04 5.76809e+05 2.97513e+02 -2.61186e+02 Constr. rmsd 3.09466e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17412999 vol min/aver 0.385! load imb.: force 9.5% pme mesh/force 1.065 Step Time 17413000 34826.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68064e+03 2.44170e+04 1.79282e+04 2.30206e+02 3.35923e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57664e+04 -1.75632e+03 -2.59662e+05 6.18848e+02 -1.44418e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45094e+04 -8.99086e+04 5.76715e+05 2.91766e+02 3.29159e+02 Constr. rmsd 2.95377e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17413999 vol min/aver 0.377! load imb.: force 13.0% pme mesh/force 1.068 Step Time 17414000 34828.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30383e+03 2.45845e+04 1.78233e+04 2.04570e+02 3.36154e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60359e+04 -1.86242e+03 -2.59258e+05 6.32172e+02 -1.44174e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56810e+04 -8.84935e+04 5.76700e+05 2.98037e+02 3.27257e+02 Constr. rmsd 3.01840e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17414999 vol min/aver 0.365! load imb.: force 9.9% pme mesh/force 1.112 Step Time 17415000 34830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42950e+03 2.42072e+04 1.78670e+04 1.79701e+02 3.39413e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60842e+04 -2.79087e+03 -2.57920e+05 6.34245e+02 -1.43915e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56282e+04 -8.82871e+04 5.76814e+05 2.97754e+02 -4.01638e+02 Constr. rmsd 3.11033e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17415999 vol min/aver 0.340! load imb.: force 14.7% pme mesh/force 1.045 Step Time 17416000 34832.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63931e+03 2.43634e+04 1.79520e+04 1.97094e+02 3.46878e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59069e+04 -1.87461e+03 -2.58285e+05 6.16679e+02 -1.43015e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52003e+04 -8.78150e+04 5.76948e+05 2.95464e+02 1.34951e+02 Constr. rmsd 3.03934e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 17416999 vol min/aver 0.329! load imb.: force 14.1% pme mesh/force 1.060 Step Time 17417000 34834.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44507e+03 2.45177e+04 1.78314e+04 1.82042e+02 3.46296e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61067e+04 -2.06599e+03 -2.58399e+05 5.80146e+02 -1.43339e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58790e+04 -8.74599e+04 5.76948e+05 2.99096e+02 3.47569e+02 Constr. rmsd 3.04426e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17417999 vol min/aver 0.343! load imb.: force 10.6% pme mesh/force 1.065 Step Time 17418000 34836.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41933e+03 2.44702e+04 1.79661e+04 2.02501e+02 3.39965e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58618e+04 -1.79103e+03 -2.59260e+05 6.21625e+02 -1.44110e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63752e+04 -8.77345e+04 5.76934e+05 3.01753e+02 1.49303e+02 Constr. rmsd 3.08616e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17418999 vol min/aver 0.328! load imb.: force 13.1% pme mesh/force 1.099 Step Time 17419000 34838.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57715e+03 2.46618e+04 1.78314e+04 2.02259e+02 3.45897e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61346e+04 -2.12591e+03 -2.59388e+05 6.36331e+02 -1.44012e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53478e+04 -8.86638e+04 5.77095e+05 2.96253e+02 4.37950e+02 Constr. rmsd 3.02736e-06 DD step 17419999 vol min/aver 0.370 load imb.: force 9.0% pme mesh/force 1.107 Step Time 17420000 34840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48735e+03 2.42261e+04 1.78849e+04 1.84397e+02 3.37243e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61368e+04 -3.03508e+03 -2.57820e+05 6.27689e+02 -1.43935e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53366e+04 -8.85986e+04 5.77069e+05 2.96193e+02 -2.80880e+02 Constr. rmsd 3.02733e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 17420999 vol min/aver 0.373! load imb.: force 8.5% pme mesh/force 1.064 Step Time 17421000 34842.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47699e+03 2.42276e+04 1.78884e+04 1.93906e+02 3.41203e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63846e+04 -2.16281e+03 -2.59665e+05 6.48740e+02 -1.44595e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54984e+04 -8.90968e+04 5.77165e+05 2.97059e+02 -7.47757e+01 Constr. rmsd 2.85546e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 17421999 vol min/aver 0.356! load imb.: force 10.4% pme mesh/force 1.061 Step Time 17422000 34844.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46682e+03 2.45274e+04 1.78375e+04 1.79628e+02 3.46723e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62240e+04 -2.17137e+03 -2.59441e+05 6.02580e+02 -1.44307e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52800e+04 -8.90271e+04 5.77243e+05 2.95890e+02 5.01481e+02 Constr. rmsd 2.92786e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17422999 vol min/aver 0.368! load imb.: force 10.3% pme mesh/force 1.045 Step Time 17423000 34846.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39019e+03 2.42644e+04 1.77758e+04 1.74155e+02 3.43936e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61063e+04 -2.32321e+03 -2.59706e+05 6.54360e+02 -1.45224e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44291e+04 -9.07950e+04 5.77202e+05 2.91336e+02 1.78296e+02 Constr. rmsd 2.97829e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 17423999 vol min/aver 0.377! load imb.: force 9.8% pme mesh/force 1.085 Step Time 17424000 34848.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62899e+03 2.43017e+04 1.79148e+04 1.87168e+02 3.44882e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61932e+04 -2.30036e+03 -2.58939e+05 6.41168e+02 -1.43923e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47797e+04 -8.91436e+04 5.77099e+05 2.93212e+02 1.25314e+02 Constr. rmsd 2.91163e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17424999 vol min/aver 0.362! load imb.: force 10.8% pme mesh/force 1.092 Step Time 17425000 34850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57199e+03 2.42908e+04 1.79573e+04 2.04379e+02 3.37834e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59645e+04 -2.55693e+03 -2.58755e+05 6.32799e+02 -1.44312e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50516e+04 -8.92600e+04 5.77237e+05 2.94668e+02 -3.21838e+02 Constr. rmsd 2.93334e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17425999 vol min/aver 0.353! load imb.: force 11.3% pme mesh/force 1.108 Step Time 17426000 34852.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57752e+03 2.42439e+04 1.77940e+04 1.81217e+02 3.30412e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60364e+04 -1.90999e+03 -2.59379e+05 6.39346e+02 -1.44512e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48655e+04 -8.96465e+04 5.77235e+05 2.93672e+02 -9.05337e+01 Constr. rmsd 3.07713e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17426999 vol min/aver 0.350! load imb.: force 10.4% pme mesh/force 1.083 Step Time 17427000 34854.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44201e+03 2.43255e+04 1.78050e+04 1.79279e+02 3.34420e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62665e+04 -1.90625e+03 -2.59559e+05 6.60934e+02 -1.44442e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47215e+04 -8.97202e+04 5.77354e+05 2.92901e+02 1.31315e+02 Constr. rmsd 2.95515e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17427999 vol min/aver 0.378! load imb.: force 7.7% pme mesh/force 1.129 Step Time 17428000 34856.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63400e+03 2.44551e+04 1.77194e+04 1.96896e+02 3.36342e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64412e+04 -2.06203e+03 -2.59180e+05 6.31537e+02 -1.43801e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54345e+04 -8.83665e+04 5.77433e+05 2.96717e+02 -4.15632e+01 Constr. rmsd 2.97651e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17428999 vol min/aver 0.395! load imb.: force 10.5% pme mesh/force 1.091 Step Time 17429000 34858.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51160e+03 2.39858e+04 1.78276e+04 1.60767e+02 3.39664e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65365e+04 -1.64476e+03 -2.59933e+05 6.52250e+02 -1.44507e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53705e+04 -8.91362e+04 5.77218e+05 2.96375e+02 8.90152e+01 Constr. rmsd 3.09008e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17429999 vol min/aver 0.379! load imb.: force 8.4% pme mesh/force 1.100 Step Time 17430000 34860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36475e+03 2.44692e+04 1.76792e+04 1.75247e+02 3.30939e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65332e+04 -2.49641e+03 -2.58728e+05 6.51611e+02 -1.44042e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50730e+04 -8.89687e+04 5.77416e+05 2.94782e+02 -5.70526e+01 Constr. rmsd 2.93167e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17430999 vol min/aver 0.392! load imb.: force 11.0% pme mesh/force 1.068 Step Time 17431000 34862.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52683e+03 2.46069e+04 1.77826e+04 1.69417e+02 3.39549e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64804e+04 -2.57465e+03 -2.59251e+05 6.15769e+02 -1.44248e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52811e+04 -8.89673e+04 5.77622e+05 2.95896e+02 1.88538e+02 Constr. rmsd 3.14804e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17431999 vol min/aver 0.383! load imb.: force 11.8% pme mesh/force 1.065 Step Time 17432000 34864.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35253e+03 2.41500e+04 1.78556e+04 1.50421e+02 3.42775e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63563e+04 -2.25563e+03 -2.59777e+05 6.07475e+02 -1.45132e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51579e+04 -8.99741e+04 5.77645e+05 2.95237e+02 -1.70480e+01 Constr. rmsd 3.16490e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 17432999 vol min/aver 0.388! load imb.: force 9.5% pme mesh/force 1.056 Step Time 17433000 34866.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43816e+03 2.42950e+04 1.78695e+04 2.15742e+02 3.46750e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63236e+04 -1.93319e+03 -2.59908e+05 6.22428e+02 -1.44610e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49308e+04 -8.96787e+04 5.77788e+05 2.94021e+02 2.41087e+02 Constr. rmsd 3.10651e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17433999 vol min/aver 0.380! load imb.: force 10.9% pme mesh/force 1.044 Step Time 17434000 34868.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41911e+03 2.40553e+04 1.78356e+04 1.58536e+02 3.34974e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64511e+04 -2.44680e+03 -2.60014e+05 5.84540e+02 -1.45607e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48277e+04 -9.07794e+04 5.77854e+05 2.93470e+02 3.07081e+02 Constr. rmsd 3.14430e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17434999 vol min/aver 0.360! load imb.: force 13.3% pme mesh/force 1.082 Step Time 17435000 34870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44056e+03 2.39443e+04 1.78208e+04 1.56030e+02 3.34474e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63369e+04 -2.33030e+03 -2.59941e+05 6.67920e+02 -1.45560e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53936e+04 -9.01668e+04 5.77822e+05 2.96499e+02 -1.09848e+02 Constr. rmsd 3.20271e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17435999 vol min/aver 0.365! load imb.: force 10.2% pme mesh/force 1.060 Step Time 17436000 34872.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46486e+03 2.43007e+04 1.78959e+04 1.69257e+02 3.26743e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62046e+04 -1.78322e+03 -2.60061e+05 6.83996e+02 -1.44857e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57414e+04 -8.91160e+04 5.77792e+05 2.98360e+02 2.17222e+02 Constr. rmsd 2.92334e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17436999 vol min/aver 0.351! load imb.: force 7.3% pme mesh/force 1.095 Step Time 17437000 34874.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47091e+03 2.42369e+04 1.79479e+04 1.86955e+02 3.42209e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64045e+04 -1.84857e+03 -2.60093e+05 6.59498e+02 -1.44613e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51601e+04 -8.94528e+04 5.77708e+05 2.95248e+02 5.73020e+02 Constr. rmsd 3.05881e-06 DD step 17437999 vol min/aver 0.343 load imb.: force 8.9% pme mesh/force 1.076 Step Time 17438000 34876.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42703e+03 2.45331e+04 1.78621e+04 2.02016e+02 3.42128e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62502e+04 -1.77910e+03 -2.59616e+05 6.50970e+02 -1.44048e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53516e+04 -8.86963e+04 5.77766e+05 2.96273e+02 5.30716e+01 Constr. rmsd 3.20064e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17438999 vol min/aver 0.318! load imb.: force 13.8% pme mesh/force 1.074 Step Time 17439000 34878.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39349e+03 2.45409e+04 1.79673e+04 1.88675e+02 3.55780e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64817e+04 -2.22858e+03 -2.58946e+05 6.02062e+02 -1.43443e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56683e+04 -8.77746e+04 5.77838e+05 2.97969e+02 1.06902e+02 Constr. rmsd 3.00758e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17439999 vol min/aver 0.350! load imb.: force 8.9% pme mesh/force 1.090 Step Time 17440000 34880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43044e+03 2.43498e+04 1.78847e+04 2.37932e+02 3.43478e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64137e+04 -2.32468e+03 -2.58712e+05 6.59314e+02 -1.43626e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50818e+04 -8.85440e+04 5.77784e+05 2.94829e+02 -3.00357e+02 Constr. rmsd 3.09652e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17440999 vol min/aver 0.346! load imb.: force 13.9% pme mesh/force 1.062 Step Time 17441000 34882.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47525e+03 2.42446e+04 1.79741e+04 1.58158e+02 3.42178e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66548e+04 -1.27431e+03 -2.60416e+05 6.38304e+02 -1.44124e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55549e+04 -8.85690e+04 5.77935e+05 2.97362e+02 3.71521e+02 Constr. rmsd 2.99906e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17441999 vol min/aver 0.350! load imb.: force 12.0% pme mesh/force 1.089 Step Time 17442000 34884.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32013e+03 2.44308e+04 1.80337e+04 2.15821e+02 3.50711e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62964e+04 -2.09042e+03 -2.58851e+05 6.67069e+02 -1.43470e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53898e+04 -8.80803e+04 5.77978e+05 2.96478e+02 7.50952e+02 Constr. rmsd 3.00742e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17442999 vol min/aver 0.343! load imb.: force 9.7% pme mesh/force 1.078 Step Time 17443000 34886.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50994e+03 2.38855e+04 1.78966e+04 2.17167e+02 3.49176e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63157e+04 -1.98652e+03 -2.59610e+05 6.34433e+02 -1.44645e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53121e+04 -8.93329e+04 5.77909e+05 2.96062e+02 9.04125e+01 Constr. rmsd 3.10138e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17443999 vol min/aver 0.336! load imb.: force 12.1% pme mesh/force 1.104 Step Time 17444000 34888.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60670e+03 2.44909e+04 1.78869e+04 1.93096e+02 3.44524e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64569e+04 -2.61026e+03 -2.58829e+05 6.09055e+02 -1.43750e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55079e+04 -8.82422e+04 5.77921e+05 2.97110e+02 2.85041e+01 Constr. rmsd 2.86785e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17444999 vol min/aver 0.335! load imb.: force 8.4% pme mesh/force 1.103 Step Time 17445000 34890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47775e+03 2.42008e+04 1.80035e+04 1.83140e+02 3.38527e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61207e+04 -2.00657e+03 -2.58418e+05 6.47815e+02 -1.43405e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52666e+04 -8.81387e+04 5.77868e+05 2.95819e+02 1.44802e+02 Constr. rmsd 3.06604e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17445999 vol min/aver 0.329! load imb.: force 8.7% pme mesh/force 1.120 Step Time 17446000 34892.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58880e+03 2.40494e+04 1.80647e+04 1.41587e+02 3.54115e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63633e+04 -1.89770e+03 -2.59240e+05 6.41898e+02 -1.43747e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56865e+04 -8.80603e+04 5.77993e+05 2.98066e+02 -9.94689e+01 Constr. rmsd 3.07839e-06 DD step 17446999 vol min/aver 0.332 load imb.: force 11.3% pme mesh/force 1.081 Step Time 17447000 34894.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49684e+03 2.47489e+04 1.78795e+04 1.83663e+02 3.52048e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63410e+04 -2.08321e+03 -2.58678e+05 6.40196e+02 -1.42951e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55560e+04 -8.73946e+04 5.78112e+05 2.97368e+02 1.18018e+02 Constr. rmsd 2.98382e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17447999 vol min/aver 0.336! load imb.: force 10.3% pme mesh/force 1.095 Step Time 17448000 34896.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54992e+03 2.45860e+04 1.79279e+04 1.86418e+02 3.41504e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59182e+04 -2.90673e+03 -2.58112e+05 6.42981e+02 -1.43792e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57564e+04 -8.80357e+04 5.78233e+05 2.98440e+02 3.07519e+02 Constr. rmsd 3.11031e-06 DD step 17448999 vol min/aver 0.315 load imb.: force 8.7% pme mesh/force 1.112 Step Time 17449000 34898.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58834e+03 2.47453e+04 1.79561e+04 2.03193e+02 3.41010e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60201e+04 -2.21662e+03 -2.58622e+05 6.40714e+02 -1.43275e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63043e+04 -8.69704e+04 5.78259e+05 3.01373e+02 1.27404e+02 Constr. rmsd 3.05176e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17449999 vol min/aver 0.337! load imb.: force 10.7% pme mesh/force 1.089 Step Time 17450000 34900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50807e+03 2.43956e+04 1.79629e+04 1.92730e+02 3.54719e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62238e+04 -2.54791e+03 -2.59173e+05 6.23041e+02 -1.44268e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55055e+04 -8.87621e+04 5.78393e+05 2.97098e+02 4.34898e+02 Constr. rmsd 2.99838e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17450999 vol min/aver 0.337! load imb.: force 9.1% pme mesh/force 1.109 Step Time 17451000 34902.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45413e+03 2.43659e+04 1.79637e+04 1.89077e+02 3.32738e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61064e+04 -2.40153e+03 -2.58201e+05 6.04163e+02 -1.43592e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61384e+04 -8.74534e+04 5.78368e+05 3.00485e+02 5.17444e+02 Constr. rmsd 3.15381e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17451999 vol min/aver 0.306! load imb.: force 10.7% pme mesh/force 1.099 Step Time 17452000 34904.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60225e+03 2.46330e+04 1.78813e+04 1.68321e+02 3.35275e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64713e+04 -2.13050e+03 -2.59645e+05 6.25841e+02 -1.44040e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56899e+04 -8.83505e+04 5.78656e+05 2.98084e+02 5.87126e+01 Constr. rmsd 3.03488e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17452999 vol min/aver 0.333! load imb.: force 8.3% pme mesh/force 1.058 Step Time 17453000 34906.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60637e+03 2.48990e+04 1.78323e+04 1.91453e+02 3.32599e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62353e+04 -2.00723e+03 -2.58605e+05 6.35467e+02 -1.42886e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50388e+04 -8.78474e+04 5.78453e+05 2.94599e+02 3.12486e+02 Constr. rmsd 3.09490e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17453999 vol min/aver 0.326! load imb.: force 9.2% pme mesh/force 1.129 Step Time 17454000 34908.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51004e+03 2.39464e+04 1.80014e+04 2.05801e+02 3.43602e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59982e+04 -2.10344e+03 -2.59366e+05 6.23309e+02 -1.44748e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50243e+04 -8.97236e+04 5.78426e+05 2.94522e+02 7.62431e+01 Constr. rmsd 2.94610e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 17454999 vol min/aver 0.317! load imb.: force 10.1% pme mesh/force 1.052 Step Time 17455000 34910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57801e+03 2.45563e+04 1.77539e+04 2.05853e+02 3.33827e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62163e+04 -2.28365e+03 -2.59004e+05 5.95936e+02 -1.44043e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57722e+04 -8.82706e+04 5.78557e+05 2.98525e+02 -3.79129e+02 Constr. rmsd 2.93189e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17455999 vol min/aver 0.315! load imb.: force 9.7% pme mesh/force 1.068 Step Time 17456000 34912.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46840e+03 2.42374e+04 1.77188e+04 2.18356e+02 3.40556e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65026e+04 -2.46008e+03 -2.58979e+05 6.19128e+02 -1.44269e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57535e+04 -8.85157e+04 5.78455e+05 2.98425e+02 2.33975e+02 Constr. rmsd 3.20627e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 17456999 vol min/aver 0.308! load imb.: force 12.1% pme mesh/force 1.103 Step Time 17457000 34914.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36170e+03 2.47635e+04 1.77762e+04 1.58839e+02 3.47798e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62654e+04 -2.42021e+03 -2.58601e+05 6.29025e+02 -1.43589e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55701e+04 -8.80188e+04 5.78465e+05 2.97443e+02 5.50341e+02 Constr. rmsd 3.10296e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17457999 vol min/aver 0.313! load imb.: force 10.6% pme mesh/force 1.095 Step Time 17458000 34916.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72046e+03 2.45152e+04 1.79269e+04 1.88175e+02 3.51688e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63544e+04 -2.61445e+03 -2.58123e+05 6.56081e+02 -1.42859e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62597e+04 -8.65998e+04 5.78583e+05 3.01134e+02 -3.81820e+01 Constr. rmsd 2.96676e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17458999 vol min/aver 0.321! load imb.: force 8.7% pme mesh/force 1.078 Step Time 17459000 34918.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56991e+03 2.47328e+04 1.79340e+04 1.93425e+02 3.46052e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64518e+04 -2.42820e+03 -2.58769e+05 6.22549e+02 -1.43232e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58747e+04 -8.73577e+04 5.78425e+05 2.99074e+02 -7.96138e+00 Constr. rmsd 3.01238e-06 DD step 17459999 vol min/aver 0.342 load imb.: force 11.2% pme mesh/force 1.112 Step Time 17460000 34920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62982e+03 2.43512e+04 1.79256e+04 1.57854e+02 3.49318e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64017e+04 -2.23654e+03 -2.58943e+05 6.47796e+02 -1.43573e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53792e+04 -8.81935e+04 5.78557e+05 2.96421e+02 2.67513e+01 Constr. rmsd 3.03181e-06 DD step 17460999 vol min/aver 0.354 load imb.: force 11.5% pme mesh/force 1.081 Step Time 17461000 34922.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31481e+03 2.41595e+04 1.78445e+04 1.61614e+02 3.41221e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62169e+04 -1.75680e+03 -2.59301e+05 6.38908e+02 -1.44309e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50467e+04 -8.92628e+04 5.78587e+05 2.94642e+02 2.13012e+02 Constr. rmsd 3.00527e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17461999 vol min/aver 0.353! load imb.: force 8.4% pme mesh/force 1.149 Step Time 17462000 34924.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41766e+03 2.41965e+04 1.78844e+04 1.82888e+02 3.35657e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62768e+04 -2.18582e+03 -2.59831e+05 6.34349e+02 -1.45068e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49248e+04 -9.01430e+04 5.78666e+05 2.93989e+02 1.19717e+02 Constr. rmsd 3.03916e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17462999 vol min/aver 0.351! load imb.: force 12.0% pme mesh/force 1.082 Step Time 17463000 34926.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50833e+03 2.44056e+04 1.79290e+04 1.96336e+02 3.46061e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62916e+04 -2.07323e+03 -2.58990e+05 6.33261e+02 -1.43638e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53715e+04 -8.82669e+04 5.78586e+05 2.96380e+02 8.20174e+01 Constr. rmsd 3.03331e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17463999 vol min/aver 0.365! load imb.: force 9.1% pme mesh/force 1.107 Step Time 17464000 34928.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68208e+03 2.44557e+04 1.79518e+04 1.66207e+02 3.36102e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63832e+04 -2.93922e+03 -2.58184e+05 6.15729e+02 -1.43508e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53541e+04 -8.81539e+04 5.78645e+05 2.96287e+02 -4.14522e+02 Constr. rmsd 2.94296e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17464999 vol min/aver 0.347! load imb.: force 11.3% pme mesh/force 1.120 Step Time 17465000 34930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60564e+03 2.45311e+04 1.77722e+04 1.63259e+02 3.34531e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64920e+04 -2.45635e+03 -2.58974e+05 6.43106e+02 -1.43877e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57103e+04 -8.81671e+04 5.78788e+05 2.98193e+02 -2.43803e+02 Constr. rmsd 3.07140e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17465999 vol min/aver 0.358! load imb.: force 9.2% pme mesh/force 1.103 Step Time 17466000 34932.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63761e+03 2.48477e+04 1.79491e+04 1.82642e+02 3.35056e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63805e+04 -1.79388e+03 -2.58999e+05 6.19148e+02 -1.42825e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62227e+04 -8.66024e+04 5.78787e+05 3.00936e+02 -1.08531e+02 Constr. rmsd 2.97146e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17466999 vol min/aver 0.332! load imb.: force 12.1% pme mesh/force 1.136 Step Time 17467000 34934.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58598e+03 2.43698e+04 1.79228e+04 2.28869e+02 3.41730e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62876e+04 -2.52248e+03 -2.58234e+05 6.51522e+02 -1.43293e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61992e+04 -8.70937e+04 5.78722e+05 3.00810e+02 -3.40068e+02 Constr. rmsd 3.02214e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17467999 vol min/aver 0.369! load imb.: force 10.2% pme mesh/force 1.089 Step Time 17468000 34936.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36263e+03 2.42132e+04 1.77990e+04 1.79310e+02 3.45638e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60513e+04 -1.58418e+03 -2.59214e+05 5.83475e+02 -1.44153e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59194e+04 -8.82338e+04 5.78704e+05 2.99313e+02 5.29090e+00 Constr. rmsd 3.19118e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17468999 vol min/aver 0.330! load imb.: force 10.0% pme mesh/force 1.095 Step Time 17469000 34938.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53268e+03 2.43106e+04 1.78199e+04 1.76673e+02 3.50771e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63511e+04 -2.43738e+03 -2.58977e+05 6.08140e+02 -1.44108e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46692e+04 -8.94386e+04 5.78859e+05 2.92621e+02 3.25128e+01 Constr. rmsd 2.86471e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17469999 vol min/aver 0.317! load imb.: force 10.9% pme mesh/force 1.044 Step Time 17470000 34940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43002e+03 2.41683e+04 1.78686e+04 2.03333e+02 3.36550e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62279e+04 -1.73617e+03 -2.59691e+05 6.06691e+02 -1.44557e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48821e+04 -8.96747e+04 5.78954e+05 2.93760e+02 1.14372e+02 Constr. rmsd 3.02007e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17470999 vol min/aver 0.317! load imb.: force 11.5% pme mesh/force 1.086 Step Time 17471000 34942.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40941e+03 2.45152e+04 1.80352e+04 2.13443e+02 3.44837e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62216e+04 -2.00237e+03 -2.59230e+05 6.39128e+02 -1.43750e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48807e+04 -8.88698e+04 5.78988e+05 2.93753e+02 3.34526e+02 Constr. rmsd 2.98376e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17471999 vol min/aver 0.310! load imb.: force 11.0% pme mesh/force 1.100 Step Time 17472000 34944.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55983e+03 2.41984e+04 1.80176e+04 1.90771e+02 3.43353e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62471e+04 -2.12625e+03 -2.59553e+05 6.49777e+02 -1.44383e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50248e+04 -8.93578e+04 5.79188e+05 2.94524e+02 -1.67327e+02 Constr. rmsd 3.02362e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17472999 vol min/aver 0.323! load imb.: force 11.4% pme mesh/force 1.061 Step Time 17473000 34946.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46382e+03 2.42030e+04 1.79469e+04 2.18798e+02 3.47797e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61939e+04 -2.13315e+03 -2.59641e+05 6.05622e+02 -1.44664e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51929e+04 -8.94714e+04 5.79178e+05 2.95424e+02 1.68962e+01 Constr. rmsd 2.95727e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17473999 vol min/aver 0.368! load imb.: force 10.3% pme mesh/force 1.108 Step Time 17474000 34948.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58277e+03 2.44474e+04 1.79045e+04 1.80445e+02 3.32184e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60522e+04 -2.57937e+03 -2.58623e+05 6.07089e+02 -1.44106e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48380e+04 -8.92679e+04 5.79158e+05 2.93524e+02 -4.43135e+02 Constr. rmsd 3.02078e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17474999 vol min/aver 0.358! load imb.: force 10.5% pme mesh/force 1.093 Step Time 17475000 34950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61302e+03 2.46061e+04 1.79511e+04 2.05051e+02 3.47479e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60859e+04 -1.88358e+03 -2.59596e+05 5.95643e+02 -1.43948e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56318e+04 -8.83162e+04 5.79116e+05 2.97773e+02 2.00458e+02 Constr. rmsd 3.01891e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17475999 vol min/aver 0.339! load imb.: force 10.2% pme mesh/force 1.109 Step Time 17476000 34952.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.80412e+03 2.42505e+04 1.77868e+04 1.39592e+02 3.24408e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59711e+04 -2.20479e+03 -2.59252e+05 6.10963e+02 -1.44650e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51926e+04 -8.94572e+04 5.79103e+05 2.95422e+02 -7.25986e+02 Constr. rmsd 2.97721e-06 DD step 17476999 vol min/aver 0.345 load imb.: force 12.3% pme mesh/force 1.076 Step Time 17477000 34954.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46584e+03 2.46317e+04 1.79693e+04 1.59961e+02 3.40845e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60077e+04 -2.24816e+03 -2.59105e+05 6.19657e+02 -1.44090e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53880e+04 -8.87021e+04 5.79340e+05 2.96469e+02 -3.47942e+02 Constr. rmsd 2.95950e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17477999 vol min/aver 0.350! load imb.: force 10.7% pme mesh/force 1.140 Step Time 17478000 34956.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70508e+03 2.40645e+04 1.77937e+04 1.79631e+02 3.50925e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61120e+04 -1.84091e+03 -2.60253e+05 6.09674e+02 -1.45120e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59569e+04 -8.91634e+04 5.79386e+05 2.99513e+02 3.93088e+02 Constr. rmsd 3.02428e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17478999 vol min/aver 0.344! load imb.: force 11.8% pme mesh/force 1.093 Step Time 17479000 34958.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37874e+03 2.43031e+04 1.78469e+04 1.74620e+02 3.38185e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61951e+04 -1.86146e+03 -2.59456e+05 6.20683e+02 -1.44417e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52597e+04 -8.91571e+04 5.79356e+05 2.95781e+02 5.07870e+02 Constr. rmsd 3.17432e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17479999 vol min/aver 0.319! load imb.: force 9.2% pme mesh/force 1.067 Step Time 17480000 34960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58421e+03 2.44940e+04 1.78280e+04 2.03480e+02 3.45798e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61614e+04 -2.02466e+03 -2.59640e+05 6.19753e+02 -1.44316e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49563e+04 -8.93597e+04 5.79317e+05 2.94158e+02 5.37361e+02 Constr. rmsd 2.78980e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17480999 vol min/aver 0.336! load imb.: force 9.3% pme mesh/force 1.102 Step Time 17481000 34962.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45086e+03 2.45637e+04 1.79282e+04 1.65940e+02 3.40225e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59532e+04 -2.44296e+03 -2.58236e+05 6.27297e+02 -1.43588e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52375e+04 -8.83502e+04 5.79307e+05 2.95663e+02 -3.68367e+01 Constr. rmsd 2.96789e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17481999 vol min/aver 0.347! load imb.: force 9.8% pme mesh/force 1.067 Step Time 17482000 34964.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36986e+03 2.43886e+04 1.78630e+04 1.85421e+02 3.40689e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59718e+04 -2.66203e+03 -2.58779e+05 6.27234e+02 -1.44628e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49884e+04 -8.96394e+04 5.79498e+05 2.94330e+02 7.26601e+01 Constr. rmsd 2.93518e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17482999 vol min/aver 0.323! load imb.: force 11.3% pme mesh/force 1.134 Step Time 17483000 34966.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49798e+03 2.41924e+04 1.79101e+04 1.88975e+02 3.47160e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60869e+04 -1.74181e+03 -2.59730e+05 6.76861e+02 -1.44447e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49857e+04 -8.94615e+04 5.79414e+05 2.94315e+02 1.25388e+02 Constr. rmsd 3.11555e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17483999 vol min/aver 0.342! load imb.: force 10.4% pme mesh/force 1.128 Step Time 17484000 34968.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51079e+03 2.43209e+04 1.77594e+04 1.85325e+02 3.40395e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59713e+04 -2.76337e+03 -2.58501e+05 6.49204e+02 -1.44464e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45484e+04 -8.99153e+04 5.79499e+05 2.91974e+02 2.56487e+01 Constr. rmsd 2.95317e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17484999 vol min/aver 0.332! load imb.: force 10.4% pme mesh/force 1.122 Step Time 17485000 34970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67394e+03 2.43205e+04 1.78703e+04 1.85406e+02 3.35089e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57332e+04 -2.52532e+03 -2.58671e+05 6.07132e+02 -1.44455e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56216e+04 -8.88337e+04 5.79523e+05 2.97719e+02 -5.02163e+02 Constr. rmsd 2.98748e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17485999 vol min/aver 0.341! load imb.: force 8.6% pme mesh/force 1.100 Step Time 17486000 34972.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38685e+03 2.43566e+04 1.77814e+04 1.76925e+02 3.52798e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60429e+04 -2.74748e+03 -2.58844e+05 6.00669e+02 -1.44719e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52374e+04 -8.94812e+04 5.79648e+05 2.95662e+02 7.25708e+01 Constr. rmsd 2.94053e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17486999 vol min/aver 0.338! load imb.: force 10.4% pme mesh/force 1.120 Step Time 17487000 34974.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72898e+03 2.43727e+04 1.79821e+04 2.14585e+02 3.46652e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59799e+04 -2.61954e+03 -2.58279e+05 6.18639e+02 -1.43535e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53424e+04 -8.81925e+04 5.79796e+05 2.96224e+02 1.16835e+02 Constr. rmsd 2.97070e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17487999 vol min/aver 0.343! load imb.: force 12.0% pme mesh/force 1.056 Step Time 17488000 34976.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44522e+03 2.40741e+04 1.79257e+04 2.07500e+02 3.50575e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60964e+04 -2.07746e+03 -2.59066e+05 5.88671e+02 -1.44300e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61742e+04 -8.81263e+04 5.79714e+05 3.00676e+02 6.47824e+02 Constr. rmsd 3.08008e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17488999 vol min/aver 0.349! load imb.: force 9.8% pme mesh/force 1.086 Step Time 17489000 34978.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51600e+03 2.45392e+04 1.79905e+04 1.86036e+02 3.43190e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59979e+04 -2.25344e+03 -2.59053e+05 5.70711e+02 -1.44074e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51151e+04 -8.89593e+04 5.79655e+05 2.95008e+02 2.26060e+02 Constr. rmsd 2.95798e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17489999 vol min/aver 0.339! load imb.: force 9.1% pme mesh/force 1.085 Step Time 17490000 34980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54599e+03 2.42552e+04 1.78289e+04 1.68869e+02 3.40154e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59180e+04 -1.88895e+03 -2.59699e+05 6.51812e+02 -1.44817e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58712e+04 -8.89462e+04 5.79626e+05 2.99055e+02 5.09656e+01 Constr. rmsd 2.96110e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17490999 vol min/aver 0.307! load imb.: force 9.3% pme mesh/force 1.107 Step Time 17491000 34982.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31947e+03 2.42857e+04 1.77345e+04 1.68012e+02 3.42337e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59943e+04 -2.71959e+03 -2.58863e+05 6.34823e+02 -1.45022e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54126e+04 -8.96093e+04 5.79724e+05 2.96600e+02 2.68280e+02 Constr. rmsd 2.99252e-06 DD step 17491999 vol min/aver 0.337 load imb.: force 13.2% pme mesh/force 1.115 Step Time 17492000 34984.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65048e+03 2.43103e+04 1.78181e+04 2.13129e+02 3.49853e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61742e+04 -2.35896e+03 -2.59668e+05 6.08826e+02 -1.44754e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47085e+04 -9.00452e+04 5.79858e+05 2.92831e+02 -2.44249e+02 Constr. rmsd 3.00860e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17492999 vol min/aver 0.338! load imb.: force 11.6% pme mesh/force 1.135 Step Time 17493000 34986.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46080e+03 2.42792e+04 1.79229e+04 1.43157e+02 3.48711e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63120e+04 -2.17621e+03 -2.59758e+05 6.53266e+02 -1.44676e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51868e+04 -8.94887e+04 5.79800e+05 2.95391e+02 2.11428e+02 Constr. rmsd 2.97750e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 17493999 vol min/aver 0.347! load imb.: force 9.1% pme mesh/force 1.137 Step Time 17494000 34988.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54516e+03 2.42587e+04 1.79175e+04 2.04069e+02 3.42807e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62623e+04 -2.37330e+03 -2.59062e+05 5.80562e+02 -1.44239e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51496e+04 -8.90893e+04 5.79745e+05 2.95192e+02 -4.01571e+02 Constr. rmsd 2.83302e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 17494999 vol min/aver 0.334! load imb.: force 13.6% pme mesh/force 1.063 Step Time 17495000 34990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50382e+03 2.44816e+04 1.78801e+04 1.94597e+02 3.34344e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62866e+04 -2.62863e+03 -2.58642e+05 6.29856e+02 -1.43951e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57333e+04 -8.82177e+04 5.79842e+05 2.98316e+02 -2.43554e+02 Constr. rmsd 3.05547e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17495999 vol min/aver 0.310! load imb.: force 11.6% pme mesh/force 1.050 Step Time 17496000 34992.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38048e+03 2.41306e+04 1.79337e+04 1.57931e+02 3.44419e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62357e+04 -2.18636e+03 -2.58501e+05 6.11696e+02 -1.43793e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49682e+04 -8.88251e+04 5.79725e+05 2.94221e+02 1.27092e+02 Constr. rmsd 3.00079e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17496999 vol min/aver 0.316! load imb.: force 8.7% pme mesh/force 1.108 Step Time 17497000 34994.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34514e+03 2.42941e+04 1.81091e+04 2.12202e+02 3.50921e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63074e+04 -1.81094e+03 -2.59280e+05 5.89874e+02 -1.43724e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48513e+04 -8.88726e+04 5.79841e+05 2.93596e+02 2.49029e+02 Constr. rmsd 2.81504e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17497999 vol min/aver 0.321! load imb.: force 9.5% pme mesh/force 1.123 Step Time 17498000 34996.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60835e+03 2.44454e+04 1.79792e+04 1.66029e+02 3.44807e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59002e+04 -2.67823e+03 -2.57848e+05 6.19292e+02 -1.43359e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56771e+04 -8.76821e+04 5.79665e+05 2.98016e+02 -4.40877e+02 Constr. rmsd 3.15566e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 17498999 vol min/aver 0.313! load imb.: force 12.5% pme mesh/force 1.099 Step Time 17499000 34998.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52230e+03 2.40061e+04 1.78597e+04 1.49952e+02 3.47029e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61418e+04 -2.56767e+03 -2.57726e+05 6.66938e+02 -1.43477e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49012e+04 -8.85756e+04 5.79724e+05 2.93863e+02 -7.50205e+01 Constr. rmsd 3.03095e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17499999 vol min/aver 0.342! load imb.: force 11.3% pme mesh/force 1.078 Step Time 17500000 35000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60797e+03 2.41149e+04 1.79998e+04 2.15987e+02 3.40495e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60179e+04 -2.48366e+03 -2.57982e+05 6.13032e+02 -1.43491e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51821e+04 -8.83090e+04 5.79871e+05 2.95366e+02 -2.25155e+02 Constr. rmsd 3.05590e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17500999 vol min/aver 0.348! load imb.: force 13.1% pme mesh/force 1.083 Step Time 17501000 35002.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41769e+03 2.46023e+04 1.81641e+04 1.96576e+02 3.34420e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57741e+04 -2.53794e+03 -2.58384e+05 6.51907e+02 -1.43771e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59613e+04 -8.78095e+04 5.79828e+05 2.99537e+02 -4.43998e+02 Constr. rmsd 3.08903e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17501999 vol min/aver 0.320! load imb.: force 11.9% pme mesh/force 1.083 Step Time 17502000 35004.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54713e+03 2.46255e+04 1.79074e+04 1.75860e+02 3.49008e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61895e+04 -2.77849e+03 -2.58410e+05 6.27604e+02 -1.43626e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60246e+04 -8.76012e+04 5.79886e+05 2.99876e+02 -4.69484e+02 Constr. rmsd 3.04343e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17502999 vol min/aver 0.331! load imb.: force 11.0% pme mesh/force 1.096 Step Time 17503000 35006.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42853e+03 2.45233e+04 1.79690e+04 1.91830e+02 3.48295e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61176e+04 -2.14628e+03 -2.58874e+05 6.48916e+02 -1.43658e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57846e+04 -8.78736e+04 5.80072e+05 2.98591e+02 3.80099e+01 Constr. rmsd 2.97872e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17503999 vol min/aver 0.351! load imb.: force 10.5% pme mesh/force 1.077 Step Time 17504000 35008.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48380e+03 2.41693e+04 1.78956e+04 2.04697e+02 3.52373e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61929e+04 -1.72901e+03 -2.59631e+05 6.16522e+02 -1.44273e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55786e+04 -8.86944e+04 5.80095e+05 2.97488e+02 2.29014e+02 Constr. rmsd 2.97300e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17504999 vol min/aver 0.345! load imb.: force 11.4% pme mesh/force 1.122 Step Time 17505000 35010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45400e+03 2.42754e+04 1.77689e+04 1.76363e+02 3.36464e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59417e+04 -2.47092e+03 -2.58757e+05 6.08586e+02 -1.44638e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52838e+04 -8.93544e+04 5.80195e+05 2.95911e+02 1.60267e+01 Constr. rmsd 2.96662e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17505999 vol min/aver 0.363! load imb.: force 8.5% pme mesh/force 1.099 Step Time 17506000 35012.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23069e+03 2.42374e+04 1.77570e+04 1.76210e+02 3.32099e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58364e+04 -2.05100e+03 -2.59365e+05 6.41262e+02 -1.45216e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49014e+04 -9.03149e+04 5.80222e+05 2.93864e+02 4.33708e+01 Constr. rmsd 2.97450e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17506999 vol min/aver 0.364! load imb.: force 9.3% pme mesh/force 1.089 Step Time 17507000 35014.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47917e+03 2.45977e+04 1.80102e+04 1.49374e+02 3.47120e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60082e+04 -2.60678e+03 -2.58622e+05 6.40330e+02 -1.43873e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52877e+04 -8.85851e+04 5.80361e+05 2.95931e+02 -2.09629e+02 Constr. rmsd 2.90401e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 17507999 vol min/aver 0.359! load imb.: force 10.9% pme mesh/force 1.087 Step Time 17508000 35016.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45640e+03 2.44264e+04 1.79300e+04 2.06111e+02 3.49582e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57687e+04 -2.37918e+03 -2.58035e+05 6.42640e+02 -1.43488e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52106e+04 -8.82776e+04 5.80287e+05 2.95519e+02 2.06736e+02 Constr. rmsd 2.95293e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 17508999 vol min/aver 0.359! load imb.: force 10.0% pme mesh/force 1.079 Step Time 17509000 35018.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36066e+03 2.43330e+04 1.80072e+04 1.96943e+02 3.47463e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59235e+04 -2.52285e+03 -2.58746e+05 6.37055e+02 -1.44335e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52570e+04 -8.90785e+04 5.80397e+05 2.95767e+02 4.88718e+02 Constr. rmsd 2.92764e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 17509999 vol min/aver 0.370! load imb.: force 11.7% pme mesh/force 1.115 Step Time 17510000 35020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49921e+03 2.45859e+04 1.79852e+04 2.17543e+02 3.36069e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59963e+04 -1.65359e+03 -2.59289e+05 6.12057e+02 -1.43686e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55005e+04 -8.81851e+04 5.80408e+05 2.97070e+02 3.13569e+02 Constr. rmsd 2.98247e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17510999 vol min/aver 0.344! load imb.: force 9.3% pme mesh/force 1.115 Step Time 17511000 35022.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44798e+03 2.44159e+04 1.80770e+04 2.18487e+02 3.49929e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58485e+04 -1.92068e+03 -2.58940e+05 6.22541e+02 -1.43731e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60782e+04 -8.76526e+04 5.80324e+05 3.00163e+02 2.30075e+02 Constr. rmsd 3.04712e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17511999 vol min/aver 0.351! load imb.: force 10.5% pme mesh/force 1.150 Step Time 17512000 35024.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25971e+03 2.44235e+04 1.80777e+04 1.96379e+02 3.50971e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57425e+04 -2.03790e+03 -2.58244e+05 6.09783e+02 -1.43462e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54282e+04 -8.80340e+04 5.80273e+05 2.96684e+02 2.85484e+02 Constr. rmsd 3.04510e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17512999 vol min/aver 0.334! load imb.: force 12.5% pme mesh/force 1.104 Step Time 17513000 35026.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50479e+03 2.44643e+04 1.79597e+04 1.80586e+02 3.47714e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58289e+04 -2.21340e+03 -2.58378e+05 6.29446e+02 -1.43546e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52995e+04 -8.82469e+04 5.80452e+05 2.95995e+02 3.26222e+02 Constr. rmsd 3.03488e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17513999 vol min/aver 0.350! load imb.: force 10.6% pme mesh/force 1.102 Step Time 17514000 35028.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35886e+03 2.44878e+04 1.79447e+04 1.97240e+02 3.45690e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58413e+04 -1.57829e+03 -2.59425e+05 6.18305e+02 -1.44098e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47860e+04 -8.93121e+04 5.80440e+05 2.93246e+02 7.77618e+01 Constr. rmsd 3.05817e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17514999 vol min/aver 0.328! load imb.: force 10.2% pme mesh/force 1.115 Step Time 17515000 35030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49793e+03 2.41129e+04 1.81127e+04 1.91299e+02 3.38213e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57416e+04 -2.07239e+03 -2.58693e+05 6.05279e+02 -1.44122e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.40518e+04 -9.00699e+04 5.80605e+05 2.89316e+02 1.71179e+02 Constr. rmsd 2.91116e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17515999 vol min/aver 0.316! load imb.: force 9.7% pme mesh/force 1.121 Step Time 17516000 35032.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47216e+03 2.45971e+04 1.80956e+04 1.94061e+02 3.35182e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55604e+04 -1.75023e+03 -2.59911e+05 6.19570e+02 -1.44770e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53359e+04 -8.94345e+04 5.80722e+05 2.96190e+02 2.48419e+02 Constr. rmsd 2.93683e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 17516999 vol min/aver 0.312! load imb.: force 13.3% pme mesh/force 1.112 Step Time 17517000 35034.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61755e+03 2.42351e+04 1.78545e+04 2.31317e+02 3.34823e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57602e+04 -1.49852e+03 -2.59721e+05 6.29422e+02 -1.44543e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57216e+04 -8.88214e+04 5.80666e+05 2.98254e+02 3.00911e+02 Constr. rmsd 2.93099e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 17517999 vol min/aver 0.312! load imb.: force 9.6% pme mesh/force 1.095 Step Time 17518000 35036.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50583e+03 2.44070e+04 1.81871e+04 1.94431e+02 3.36245e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58317e+04 -2.21813e+03 -2.58757e+05 6.06447e+02 -1.43880e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47225e+04 -8.91578e+04 5.80694e+05 2.92906e+02 -5.68352e+01 Constr. rmsd 2.93427e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17518999 vol min/aver 0.321! load imb.: force 10.2% pme mesh/force 1.075 Step Time 17519000 35038.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57226e+03 2.41262e+04 1.81809e+04 1.75419e+02 3.51318e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56868e+04 -1.85847e+03 -2.58743e+05 6.30259e+02 -1.43716e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56857e+04 -8.80305e+04 5.80668e+05 2.98062e+02 1.40335e+02 Constr. rmsd 3.05120e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17519999 vol min/aver 0.325! load imb.: force 13.2% pme mesh/force 1.115 Step Time 17520000 35040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48224e+03 2.48551e+04 1.80131e+04 1.75498e+02 3.32811e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55644e+04 -2.71588e+03 -2.57483e+05 6.26877e+02 -1.43153e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47694e+04 -8.83841e+04 5.80765e+05 2.93157e+02 -3.67588e+02 Constr. rmsd 3.03725e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17520999 vol min/aver 0.332! load imb.: force 11.1% pme mesh/force 1.057 Step Time 17521000 35042.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52601e+03 2.45114e+04 1.79806e+04 2.28021e+02 3.45946e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59709e+04 -2.19984e+03 -2.58271e+05 6.68129e+02 -1.43127e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60480e+04 -8.70786e+04 5.80886e+05 3.00001e+02 2.68018e+02 Constr. rmsd 3.08693e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17521999 vol min/aver 0.357! load imb.: force 11.1% pme mesh/force 1.094 Step Time 17522000 35044.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59963e+03 2.41561e+04 1.79796e+04 1.67730e+02 3.39965e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59190e+04 -1.95601e+03 -2.58687e+05 6.30131e+02 -1.43791e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60533e+04 -8.77376e+04 5.80952e+05 3.00029e+02 1.09446e+02 Constr. rmsd 3.00848e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 17522999 vol min/aver 0.377! load imb.: force 11.0% pme mesh/force 1.067 Step Time 17523000 35046.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58710e+03 2.47776e+04 1.79612e+04 1.83797e+02 3.47288e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58781e+04 -1.80257e+03 -2.58608e+05 6.62177e+02 -1.42888e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50915e+04 -8.77966e+04 5.80980e+05 2.94882e+02 3.16139e+02 Constr. rmsd 2.97169e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17523999 vol min/aver 0.362! load imb.: force 8.4% pme mesh/force 1.083 Step Time 17524000 35048.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53713e+03 2.45418e+04 1.81264e+04 1.83335e+02 3.50640e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58456e+04 -1.98254e+03 -2.58435e+05 6.05993e+02 -1.43071e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55724e+04 -8.74988e+04 5.81072e+05 2.97456e+02 1.24418e+02 Constr. rmsd 3.08411e-06 DD step 17524999 vol min/aver 0.349 load imb.: force 8.8% pme mesh/force 1.083 Step Time 17525000 35050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66741e+03 2.39805e+04 1.79782e+04 1.61408e+02 3.45602e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57309e+04 -2.36933e+03 -2.58307e+05 5.91688e+02 -1.44110e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49552e+04 -8.91547e+04 5.80968e+05 2.94152e+02 -5.20669e+02 Constr. rmsd 3.06782e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 17525999 vol min/aver 0.362! load imb.: force 10.5% pme mesh/force 1.101 Step Time 17526000 35052.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40372e+03 2.37163e+04 1.80253e+04 2.00087e+02 3.45872e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58296e+04 -2.12921e+03 -2.59632e+05 6.39421e+02 -1.45488e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54590e+04 -9.00295e+04 5.81083e+05 2.96848e+02 -1.10302e+02 Constr. rmsd 2.95367e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17526999 vol min/aver 0.363! load imb.: force 7.9% pme mesh/force 1.103 Step Time 17527000 35054.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51222e+03 2.42040e+04 1.79988e+04 2.13787e+02 3.39700e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57224e+04 -1.80583e+03 -2.59404e+05 6.15595e+02 -1.44546e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52440e+04 -8.93017e+04 5.81065e+05 2.95697e+02 5.50853e+01 Constr. rmsd 2.85068e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17527999 vol min/aver 0.344! load imb.: force 9.9% pme mesh/force 1.087 Step Time 17528000 35056.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54745e+03 2.42302e+04 1.80140e+04 1.81851e+02 3.38795e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56931e+04 -2.50071e+03 -2.58545e+05 5.82887e+02 -1.44408e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52271e+04 -8.91811e+04 5.81164e+05 2.95607e+02 7.70285e+01 Constr. rmsd 2.87556e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17528999 vol min/aver 0.348! load imb.: force 8.9% pme mesh/force 1.079 Step Time 17529000 35058.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49922e+03 2.43931e+04 1.81069e+04 2.06452e+02 3.51544e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56098e+04 -2.91608e+03 -2.57704e+05 6.43130e+02 -1.43646e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51711e+04 -8.84745e+04 5.81129e+05 2.95307e+02 1.41250e+02 Constr. rmsd 2.98367e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17529999 vol min/aver 0.341! load imb.: force 10.3% pme mesh/force 1.093 Step Time 17530000 35060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37136e+03 2.43350e+04 1.78504e+04 1.83622e+02 3.43387e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56911e+04 -2.05832e+03 -2.58642e+05 5.85997e+02 -1.44249e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54661e+04 -8.87833e+04 5.81154e+05 2.96886e+02 1.63878e+02 Constr. rmsd 3.00563e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17530999 vol min/aver 0.354! load imb.: force 9.6% pme mesh/force 1.092 Step Time 17531000 35062.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52513e+03 2.43487e+04 1.79301e+04 1.75260e+02 3.35480e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57753e+04 -2.30998e+03 -2.58150e+05 6.01298e+02 -1.43749e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58055e+04 -8.79440e+04 5.81111e+05 2.98703e+02 -7.04222e+01 Constr. rmsd 3.11363e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17531999 vol min/aver 0.351! load imb.: force 10.4% pme mesh/force 1.079 Step Time 17532000 35064.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43691e+03 2.40061e+04 1.79361e+04 2.02337e+02 3.44877e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58861e+04 -1.68886e+03 -2.59298e+05 6.25874e+02 -1.44445e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54017e+04 -8.90429e+04 5.81075e+05 2.96542e+02 2.71266e+02 Constr. rmsd 2.95185e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 17532999 vol min/aver 0.331! load imb.: force 9.6% pme mesh/force 1.091 Step Time 17533000 35066.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41181e+03 2.42067e+04 1.79979e+04 1.77339e+02 3.42266e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55978e+04 -2.37045e+03 -2.57538e+05 6.20885e+02 -1.43473e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54184e+04 -8.80550e+04 5.81091e+05 2.96631e+02 -2.14395e+02 Constr. rmsd 3.09994e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 17533999 vol min/aver 0.339! load imb.: force 11.4% pme mesh/force 1.070 Step Time 17534000 35068.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47945e+03 2.46881e+04 1.80057e+04 2.15862e+02 3.45312e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56385e+04 -2.57348e+03 -2.58138e+05 6.01139e+02 -1.43630e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61384e+04 -8.74914e+04 5.81194e+05 3.00485e+02 2.23056e+02 Constr. rmsd 2.99846e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17534999 vol min/aver 0.338! load imb.: force 12.6% pme mesh/force 1.036 Step Time 17535000 35070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39627e+03 2.44859e+04 1.82877e+04 1.92802e+02 3.44479e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54988e+04 -1.29581e+03 -2.59708e+05 6.31070e+02 -1.44067e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63822e+04 -8.76846e+04 5.81320e+05 3.01790e+02 5.37116e+02 Constr. rmsd 3.02446e-06 DD step 17535999 vol min/aver 0.373 load imb.: force 9.0% pme mesh/force 1.124 Step Time 17536000 35072.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63225e+03 2.43317e+04 1.78685e+04 1.91845e+02 3.39904e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57931e+04 -2.46279e+03 -2.58388e+05 5.76241e+02 -1.44058e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52736e+04 -8.87843e+04 5.81279e+05 2.95856e+02 -4.80731e+02 Constr. rmsd 2.85662e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17536999 vol min/aver 0.345! load imb.: force 12.8% pme mesh/force 1.099 Step Time 17537000 35074.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56265e+03 2.41673e+04 1.80839e+04 1.79102e+02 3.44781e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58363e+04 -2.94929e+03 -2.57670e+05 6.13586e+02 -1.43728e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57812e+04 -8.79472e+04 5.81123e+05 2.98573e+02 -3.85311e+02 Constr. rmsd 2.96249e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 17537999 vol min/aver 0.372! load imb.: force 9.9% pme mesh/force 1.046 Step Time 17538000 35076.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48355e+03 2.48090e+04 1.80663e+04 1.55260e+02 3.49236e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56468e+04 -1.66787e+03 -2.58517e+05 6.54788e+02 -1.42877e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60466e+04 -8.68301e+04 5.81399e+05 2.99994e+02 7.10917e+02 Constr. rmsd 3.10779e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17538999 vol min/aver 0.386! load imb.: force 11.7% pme mesh/force 1.065 Step Time 17539000 35078.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47700e+03 2.42924e+04 1.80265e+04 1.48563e+02 3.43485e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57911e+04 -2.27714e+03 -2.57639e+05 6.20417e+02 -1.43126e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57807e+04 -8.73450e+04 5.81304e+05 2.98570e+02 -7.79336e+01 Constr. rmsd 3.06067e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17539999 vol min/aver 0.381! load imb.: force 10.1% pme mesh/force 1.080 Step Time 17540000 35080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59354e+03 2.41739e+04 1.80777e+04 2.18522e+02 3.43599e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59184e+04 -1.67502e+03 -2.58727e+05 6.43304e+02 -1.43341e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57037e+04 -8.76373e+04 5.81465e+05 2.98158e+02 3.50098e+01 Constr. rmsd 3.08991e-06 DD step 17540999 vol min/aver 0.379 load imb.: force 12.2% pme mesh/force 1.081 Step Time 17541000 35082.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51707e+03 2.45673e+04 1.79327e+04 1.74810e+02 3.37637e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60691e+04 -2.00355e+03 -2.58712e+05 6.05572e+02 -1.43473e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57201e+04 -8.77524e+04 5.81501e+05 2.98246e+02 6.38081e+01 Constr. rmsd 2.97238e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17541999 vol min/aver 0.385! load imb.: force 8.3% pme mesh/force 1.091 Step Time 17542000 35084.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57097e+03 2.45145e+04 1.78200e+04 1.73596e+02 3.38365e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58586e+04 -1.89611e+03 -2.58628e+05 6.43563e+02 -1.43559e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55410e+04 -8.80183e+04 5.81577e+05 2.97288e+02 8.50545e+01 Constr. rmsd 3.04964e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17542999 vol min/aver 0.350! load imb.: force 12.2% pme mesh/force 1.064 Step Time 17543000 35086.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59302e+03 2.43361e+04 1.79986e+04 1.53544e+02 3.49943e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60300e+04 -1.61297e+03 -2.59548e+05 6.41543e+02 -1.43909e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42108e+04 -8.96983e+04 5.81629e+05 2.90167e+02 1.13051e+02 Constr. rmsd 2.95646e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17543999 vol min/aver 0.386! load imb.: force 10.0% pme mesh/force 1.068 Step Time 17544000 35088.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64768e+03 2.41421e+04 1.77315e+04 1.75999e+02 3.44846e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60370e+04 -2.36154e+03 -2.58962e+05 6.43738e+02 -1.44497e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58164e+04 -8.86808e+04 5.81605e+05 2.98762e+02 -1.53174e+02 Constr. rmsd 3.04320e-06 DD step 17544999 vol min/aver 0.357 load imb.: force 11.0% pme mesh/force 1.053 Step Time 17545000 35090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48283e+03 2.42468e+04 1.80310e+04 1.48926e+02 3.35696e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59044e+04 -1.37489e+03 -2.59682e+05 6.24598e+02 -1.44261e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49940e+04 -8.92673e+04 5.81705e+05 2.94360e+02 1.62323e+02 Constr. rmsd 3.04876e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 17545999 vol min/aver 0.357! load imb.: force 8.7% pme mesh/force 1.076 Step Time 17546000 35092.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27937e+03 2.41170e+04 1.79559e+04 2.00331e+02 3.45974e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58986e+04 -1.27060e+03 -2.60170e+05 7.00834e+02 -1.44829e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42720e+04 -9.05568e+04 5.81594e+05 2.90495e+02 3.31106e+02 Constr. rmsd 2.86583e-06 DD step 17546999 vol min/aver 0.341 load imb.: force 10.3% pme mesh/force 1.077 Step Time 17547000 35094.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49371e+03 2.42407e+04 1.79547e+04 1.99479e+02 3.44996e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60688e+04 -1.98500e+03 -2.59555e+05 6.22802e+02 -1.44510e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53168e+04 -8.91930e+04 5.81751e+05 2.96087e+02 1.10264e+02 Constr. rmsd 3.09918e-06 DD step 17547999 vol min/aver 0.335 load imb.: force 11.2% pme mesh/force 1.126 Step Time 17548000 35096.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52966e+03 2.43248e+04 1.78946e+04 1.86404e+02 3.30381e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59851e+04 -2.06592e+03 -2.59340e+05 6.33980e+02 -1.44547e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48468e+04 -8.97004e+04 5.81821e+05 2.93571e+02 -4.57297e+02 Constr. rmsd 3.27870e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17548999 vol min/aver 0.320! load imb.: force 8.2% pme mesh/force 1.104 Step Time 17549000 35098.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59852e+03 2.42089e+04 1.79585e+04 1.76215e+02 3.42152e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58966e+04 -1.77251e+03 -2.60295e+05 6.17001e+02 -1.45190e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48868e+04 -9.03032e+04 5.81963e+05 2.93786e+02 -8.71048e+01 Constr. rmsd 2.96816e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17549999 vol min/aver 0.334! load imb.: force 9.9% pme mesh/force 1.082 Step Time 17550000 35100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55902e+03 2.41613e+04 1.79069e+04 2.17990e+02 3.32762e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58249e+04 -1.98180e+03 -2.59282e+05 6.25109e+02 -1.44641e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60977e+04 -8.85430e+04 5.81944e+05 3.00267e+02 -3.46418e+02 Constr. rmsd 3.11188e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 17550999 vol min/aver 0.330! load imb.: force 11.5% pme mesh/force 1.092 Step Time 17551000 35102.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65865e+03 2.49196e+04 1.79605e+04 1.90810e+02 3.40688e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57038e+04 -1.89818e+03 -2.59028e+05 6.38914e+02 -1.43446e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55104e+04 -8.79361e+04 5.82115e+05 2.97123e+02 2.89265e+02 Constr. rmsd 2.91266e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17551999 vol min/aver 0.338! load imb.: force 13.4% pme mesh/force 1.079 Step Time 17552000 35104.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46990e+03 2.45139e+04 1.79167e+04 1.53256e+02 3.39816e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56058e+04 -2.41163e+03 -2.58784e+05 6.06951e+02 -1.44531e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56052e+04 -8.89257e+04 5.82092e+05 2.97631e+02 4.05828e+02 Constr. rmsd 3.02412e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17552999 vol min/aver 0.317! load imb.: force 9.1% pme mesh/force 1.103 Step Time 17553000 35106.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39320e+03 2.44173e+04 1.78484e+04 1.43774e+02 3.42732e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59801e+04 -2.77395e+03 -2.59236e+05 5.97248e+02 -1.45202e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62713e+04 -8.89310e+04 5.82210e+05 3.01196e+02 -1.53842e+02 Constr. rmsd 3.04406e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17553999 vol min/aver 0.322! load imb.: force 10.4% pme mesh/force 1.117 Step Time 17554000 35108.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62468e+03 2.40500e+04 1.78403e+04 2.00480e+02 3.45490e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58946e+04 -3.10241e+03 -2.58580e+05 6.27289e+02 -1.44990e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51670e+04 -8.98229e+04 5.82213e+05 2.95286e+02 -3.80232e+02 Constr. rmsd 3.04590e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17554999 vol min/aver 0.334! load imb.: force 10.3% pme mesh/force 1.081 Step Time 17555000 35110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47231e+03 2.45154e+04 1.78933e+04 2.00270e+02 3.38499e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57362e+04 -2.05642e+03 -2.58857e+05 6.43173e+02 -1.44068e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53208e+04 -8.87472e+04 5.82354e+05 2.96109e+02 9.52137e+01 Constr. rmsd 2.95055e-06 DD step 17555999 vol min/aver 0.344 load imb.: force 10.4% pme mesh/force 1.109 Step Time 17556000 35112.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56289e+03 2.43723e+04 1.77133e+04 1.69415e+02 3.34468e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58006e+04 -1.91620e+03 -2.59006e+05 6.08087e+02 -1.44350e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50423e+04 -8.93082e+04 5.82294e+05 2.94618e+02 2.52543e+02 Constr. rmsd 2.99573e-06 DD step 17556999 vol min/aver 0.352 load imb.: force 9.4% pme mesh/force 1.099 Step Time 17557000 35114.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41954e+03 2.44940e+04 1.81127e+04 1.97430e+02 3.46113e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58479e+04 -2.49928e+03 -2.58687e+05 6.06624e+02 -1.44047e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52710e+04 -8.87757e+04 5.82306e+05 2.95842e+02 -5.54646e+00 Constr. rmsd 3.02920e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17557999 vol min/aver 0.349! load imb.: force 9.8% pme mesh/force 1.071 Step Time 17558000 35116.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52324e+03 2.45046e+04 1.78857e+04 2.17057e+02 3.41153e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59786e+04 -2.85987e+03 -2.58411e+05 6.09148e+02 -1.44141e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57922e+04 -8.83489e+04 5.82199e+05 2.98632e+02 -5.10767e+02 Constr. rmsd 3.03919e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17558999 vol min/aver 0.317! load imb.: force 7.7% pme mesh/force 1.112 Step Time 17559000 35118.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41491e+03 2.44943e+04 1.79878e+04 1.64805e+02 3.43546e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58974e+04 -1.98218e+03 -2.58885e+05 5.99492e+02 -1.43872e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51974e+04 -8.86751e+04 5.82197e+05 2.95448e+02 5.66746e+00 Constr. rmsd 2.89427e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17559999 vol min/aver 0.338! load imb.: force 11.4% pme mesh/force 1.108 Step Time 17560000 35120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33005e+03 2.46386e+04 1.79031e+04 1.89368e+02 3.35399e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61080e+04 -2.52387e+03 -2.58720e+05 6.62433e+02 -1.44058e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51811e+04 -8.88769e+04 5.82124e+05 2.95361e+02 -4.43394e+02 Constr. rmsd 2.98880e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17560999 vol min/aver 0.341! load imb.: force 13.9% pme mesh/force 1.065 Step Time 17561000 35122.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53363e+03 2.45052e+04 1.79382e+04 1.89665e+02 3.53312e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61525e+04 -1.68948e+03 -2.59452e+05 6.19742e+02 -1.43670e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53244e+04 -8.83453e+04 5.82391e+05 2.96128e+02 3.35073e+02 Constr. rmsd 2.96540e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17561999 vol min/aver 0.367! load imb.: force 9.8% pme mesh/force 1.084 Step Time 17562000 35124.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42999e+03 2.45303e+04 1.79611e+04 1.82417e+02 3.45898e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59818e+04 -2.70515e+03 -2.58080e+05 6.32479e+02 -1.43608e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62551e+04 -8.73532e+04 5.82356e+05 3.01110e+02 -1.66962e+02 Constr. rmsd 3.10723e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17562999 vol min/aver 0.342! load imb.: force 11.1% pme mesh/force 1.059 Step Time 17563000 35126.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72360e+03 2.45048e+04 1.77925e+04 1.69996e+02 3.34560e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58118e+04 -1.48608e+03 -2.59121e+05 6.32996e+02 -1.43626e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52953e+04 -8.83310e+04 5.82377e+05 2.95972e+02 -2.98211e+02 Constr. rmsd 3.00373e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17563999 vol min/aver 0.351! load imb.: force 11.9% pme mesh/force 1.091 Step Time 17564000 35128.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52538e+03 2.43242e+04 1.80326e+04 1.99716e+02 3.39645e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57893e+04 -2.03962e+03 -2.59133e+05 6.60351e+02 -1.44244e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49452e+04 -8.92991e+04 5.82503e+05 2.94098e+02 -2.07651e+02 Constr. rmsd 2.96655e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17564999 vol min/aver 0.357! load imb.: force 9.0% pme mesh/force 1.066 Step Time 17565000 35130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51627e+03 2.43131e+04 1.79869e+04 2.03270e+02 3.43906e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60666e+04 -1.84091e+03 -2.59855e+05 6.12944e+02 -1.44558e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57936e+04 -8.87647e+04 5.82578e+05 2.98639e+02 1.20842e+02 Constr. rmsd 3.06652e-06 DD step 17565999 vol min/aver 0.349 load imb.: force 10.6% pme mesh/force 1.093 Step Time 17566000 35132.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62423e+03 2.45793e+04 1.80274e+04 1.69284e+02 3.54816e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59387e+04 -2.31362e+03 -2.58501e+05 6.41992e+02 -1.43286e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52428e+04 -8.80432e+04 5.82667e+05 2.95691e+02 9.78787e+01 Constr. rmsd 2.87578e-06 DD step 17566999 vol min/aver 0.344 load imb.: force 11.6% pme mesh/force 1.103 Step Time 17567000 35134.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35897e+03 2.40096e+04 1.80674e+04 1.88856e+02 3.47568e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60946e+04 -2.36566e+03 -2.59117e+05 6.23597e+02 -1.44664e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50905e+04 -8.95740e+04 5.82592e+05 2.94876e+02 -1.16477e+02 Constr. rmsd 2.91571e-06 DD step 17567999 vol min/aver 0.351 load imb.: force 10.8% pme mesh/force 1.052 Step Time 17568000 35136.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49992e+03 2.45492e+04 1.80664e+04 1.84538e+02 3.36814e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59280e+04 -2.03965e+03 -2.59788e+05 5.88066e+02 -1.44644e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49996e+04 -8.96440e+04 5.82669e+05 2.94390e+02 -3.42839e+00 Constr. rmsd 2.86403e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17568999 vol min/aver 0.347! load imb.: force 9.4% pme mesh/force 1.089 Step Time 17569000 35138.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47896e+03 2.44433e+04 1.80189e+04 1.72106e+02 3.50782e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60097e+04 -2.88469e+03 -2.58724e+05 6.68695e+02 -1.44309e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55449e+04 -8.87639e+04 5.82748e+05 2.97308e+02 -2.60253e+02 Constr. rmsd 2.97824e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17569999 vol min/aver 0.346! load imb.: force 11.8% pme mesh/force 1.057 Step Time 17570000 35140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53150e+03 2.45175e+04 1.78996e+04 1.72221e+02 3.39676e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61188e+04 -2.21126e+03 -2.58932e+05 6.31972e+02 -1.43875e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52980e+04 -8.85767e+04 5.82767e+05 2.95986e+02 8.53401e+01 Constr. rmsd 2.98024e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17570999 vol min/aver 0.354! load imb.: force 9.7% pme mesh/force 1.087 Step Time 17571000 35142.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51760e+03 2.44054e+04 1.79314e+04 1.65592e+02 3.34913e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59549e+04 -1.99842e+03 -2.58996e+05 6.59307e+02 -1.44011e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49115e+04 -8.90995e+04 5.82796e+05 2.93918e+02 3.01581e+02 Constr. rmsd 3.11131e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 17571999 vol min/aver 0.332! load imb.: force 10.0% pme mesh/force 1.072 Step Time 17572000 35144.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34352e+03 2.42761e+04 1.80003e+04 1.49787e+02 3.44265e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62826e+04 -2.42545e+03 -2.58600e+05 6.32668e+02 -1.43898e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55780e+04 -8.83202e+04 5.82737e+05 2.97485e+02 -2.28289e+02 Constr. rmsd 3.00767e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17572999 vol min/aver 0.320! load imb.: force 8.9% pme mesh/force 1.069 Step Time 17573000 35146.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53619e+03 2.43580e+04 1.77539e+04 1.72759e+02 3.34481e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60484e+04 -2.68828e+03 -2.58186e+05 6.49710e+02 -1.44010e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52867e+04 -8.87237e+04 5.82715e+05 2.95926e+02 -1.61144e+02 Constr. rmsd 3.13774e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17573999 vol min/aver 0.309! load imb.: force 10.0% pme mesh/force 1.098 Step Time 17574000 35148.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48053e+03 2.43459e+04 1.77977e+04 1.56951e+02 3.45948e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60045e+04 -2.13771e+03 -2.58790e+05 5.88853e+02 -1.44094e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45560e+04 -8.95383e+04 5.82734e+05 2.92015e+02 4.61908e+02 Constr. rmsd 2.99926e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 17574999 vol min/aver 0.324! load imb.: force 11.5% pme mesh/force 1.077 Step Time 17575000 35150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52823e+03 2.45152e+04 1.76253e+04 1.80566e+02 3.38731e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64220e+04 -1.89694e+03 -2.59602e+05 6.18724e+02 -1.44222e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47877e+04 -8.94339e+04 5.82840e+05 2.93255e+02 -2.26266e+01 Constr. rmsd 2.87363e-06 DD step 17575999 vol min/aver 0.306 load imb.: force 12.2% pme mesh/force 1.059 Step Time 17576000 35152.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33053e+03 2.43176e+04 1.77188e+04 1.95838e+02 3.38254e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59279e+04 -2.47087e+03 -2.59411e+05 5.91576e+02 -1.45417e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45079e+04 -9.09092e+04 5.82882e+05 2.91758e+02 -1.02808e+01 Constr. rmsd 2.87286e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17576999 vol min/aver 0.318! load imb.: force 8.6% pme mesh/force 1.076 Step Time 17577000 35154.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42337e+03 2.43490e+04 1.77928e+04 1.55518e+02 3.44911e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60253e+04 -2.65961e+03 -2.58713e+05 5.74561e+02 -1.44603e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51964e+04 -8.94068e+04 5.82990e+05 2.95443e+02 -1.55245e+02 Constr. rmsd 3.08929e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17577999 vol min/aver 0.325! load imb.: force 10.4% pme mesh/force 1.096 Step Time 17578000 35156.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49071e+03 2.41717e+04 1.77221e+04 1.94619e+02 3.42225e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61055e+04 -1.67208e+03 -2.59915e+05 5.69243e+02 -1.44911e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48454e+04 -9.00660e+04 5.83083e+05 2.93564e+02 3.03547e+02 Constr. rmsd 2.95541e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17578999 vol min/aver 0.339! load imb.: force 12.7% pme mesh/force 1.084 Step Time 17579000 35158.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33237e+03 2.39430e+04 1.78266e+04 1.90884e+02 3.36561e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59340e+04 -1.96323e+03 -2.60126e+05 6.07444e+02 -1.45889e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46251e+04 -9.12641e+04 5.83207e+05 2.92385e+02 1.21621e+02 Constr. rmsd 2.94528e-06 DD step 17579999 vol min/aver 0.320 load imb.: force 13.7% pme mesh/force 1.054 Step Time 17580000 35160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33094e+03 2.41277e+04 1.77531e+04 2.02699e+02 3.36314e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60928e+04 -2.25917e+03 -2.59618e+05 6.42354e+02 -1.45364e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45925e+04 -9.07715e+04 5.83236e+05 2.92211e+02 -7.17358e+01 Constr. rmsd 2.91041e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17580999 vol min/aver 0.301! load imb.: force 10.2% pme mesh/force 1.083 Step Time 17581000 35162.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60196e+03 2.40488e+04 1.78866e+04 1.73838e+02 3.42833e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60651e+04 -2.27582e+03 -2.59226e+05 6.31318e+02 -1.44666e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50974e+04 -8.95689e+04 5.83230e+05 2.94913e+02 -3.38198e+02 Constr. rmsd 2.98863e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 17581999 vol min/aver 0.283! load imb.: force 11.1% pme mesh/force 1.089 Step Time 17582000 35164.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49954e+03 2.47308e+04 1.81432e+04 1.82440e+02 3.29266e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57059e+04 -3.14793e+03 -2.57355e+05 6.18577e+02 -1.43330e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51454e+04 -8.81847e+04 5.83236e+05 2.95170e+02 -4.97590e+02 Constr. rmsd 2.95234e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17582999 vol min/aver 0.290! load imb.: force 12.8% pme mesh/force 1.107 Step Time 17583000 35166.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44792e+03 2.44396e+04 1.78100e+04 1.99083e+02 3.37322e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60361e+04 -2.35513e+03 -2.59412e+05 6.53351e+02 -1.44808e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48477e+04 -8.99600e+04 5.83383e+05 2.93576e+02 -1.86540e+02 Constr. rmsd 3.00636e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17583999 vol min/aver 0.297! load imb.: force 10.6% pme mesh/force 1.092 Step Time 17584000 35168.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51512e+03 2.45477e+04 1.79030e+04 1.78596e+02 3.37644e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60230e+04 -2.69221e+03 -2.59191e+05 5.92574e+02 -1.44746e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46266e+04 -9.01197e+04 5.83307e+05 2.92393e+02 -2.39392e+02 Constr. rmsd 3.04478e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 17584999 vol min/aver 0.297! load imb.: force 11.9% pme mesh/force 1.059 Step Time 17585000 35170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56189e+03 2.40193e+04 1.77964e+04 1.91123e+02 3.43625e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57287e+04 -1.62139e+03 -2.59839e+05 5.98616e+02 -1.45128e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52468e+04 -8.98808e+04 5.83461e+05 2.95713e+02 4.59844e+02 Constr. rmsd 3.03867e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 17585999 vol min/aver 0.301! load imb.: force 12.8% pme mesh/force 1.088 Step Time 17586000 35172.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70696e+03 2.43154e+04 1.82219e+04 1.73095e+02 3.40474e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59680e+04 -2.64833e+03 -2.58735e+05 5.88026e+02 -1.44005e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48925e+04 -8.91129e+04 5.83396e+05 2.93816e+02 -1.80232e+02 Constr. rmsd 3.01167e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17586999 vol min/aver 0.314! load imb.: force 11.4% pme mesh/force 1.064 Step Time 17587000 35174.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50129e+03 2.42101e+04 1.76660e+04 1.59016e+02 3.33554e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61240e+04 -2.93142e+03 -2.58703e+05 6.14093e+02 -1.45025e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52087e+04 -8.98158e+04 5.83384e+05 2.95509e+02 -2.68362e+02 Constr. rmsd 2.94084e-06 DD step 17587999 vol min/aver 0.308 load imb.: force 10.8% pme mesh/force 1.071 Step Time 17588000 35176.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29521e+03 2.43198e+04 1.78447e+04 1.82398e+02 3.41408e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59128e+04 -2.09222e+03 -2.59169e+05 6.41970e+02 -1.44651e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47117e+04 -8.99389e+04 5.83479e+05 2.92848e+02 -6.00972e+01 Constr. rmsd 2.95950e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17588999 vol min/aver 0.308! load imb.: force 14.0% pme mesh/force 1.076 Step Time 17589000 35178.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52262e+03 2.42441e+04 1.80053e+04 1.97739e+02 3.45245e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58529e+04 -2.53888e+03 -2.59006e+05 6.01951e+02 -1.44667e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53184e+04 -8.93490e+04 5.83460e+05 2.96096e+02 -9.24007e+01 Constr. rmsd 3.02280e-06 DD step 17589999 vol min/aver 0.305 load imb.: force 11.0% pme mesh/force 1.106 Step Time 17590000 35180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47992e+03 2.43223e+04 1.79107e+04 1.42513e+02 3.30983e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60148e+04 -2.33523e+03 -2.58773e+05 6.53001e+02 -1.44276e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53938e+04 -8.88817e+04 5.83370e+05 2.96499e+02 -5.09563e+02 Constr. rmsd 2.89587e-06 DD step 17590999 vol min/aver 0.306 load imb.: force 9.7% pme mesh/force 1.129 Step Time 17591000 35182.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50872e+03 2.43288e+04 1.78998e+04 2.18075e+02 3.36809e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59896e+04 -1.25050e+03 -2.60235e+05 6.45198e+02 -1.44527e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59971e+04 -8.85297e+04 5.83395e+05 2.99729e+02 -9.64043e+01 Constr. rmsd 2.92058e-06 DD step 17591999 vol min/aver 0.296 load imb.: force 9.7% pme mesh/force 1.088 Step Time 17592000 35184.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64283e+03 2.44163e+04 1.79174e+04 1.75374e+02 3.41403e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60998e+04 -2.44395e+03 -2.59095e+05 6.22286e+02 -1.44251e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57091e+04 -8.85420e+04 5.83638e+05 2.98187e+02 3.66986e+00 Constr. rmsd 3.10205e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17592999 vol min/aver 0.287! load imb.: force 10.2% pme mesh/force 1.133 Step Time 17593000 35186.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53828e+03 2.44406e+04 1.79417e+04 1.82284e+02 3.38043e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59205e+04 -1.70891e+03 -2.59230e+05 6.55762e+02 -1.43880e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53022e+04 -8.85773e+04 5.83671e+05 2.96009e+02 4.33910e+02 Constr. rmsd 2.96032e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17593999 vol min/aver 0.301! load imb.: force 11.6% pme mesh/force 1.081 Step Time 17594000 35188.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52293e+03 2.45550e+04 1.79339e+04 1.75966e+02 3.46446e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59640e+04 -1.90196e+03 -2.59348e+05 5.80586e+02 -1.44054e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54658e+04 -8.85878e+04 5.83776e+05 2.96885e+02 4.61795e+02 Constr. rmsd 2.98185e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17594999 vol min/aver 0.304! load imb.: force 10.9% pme mesh/force 1.109 Step Time 17595000 35190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59313e+03 2.40005e+04 1.78606e+04 1.66333e+02 3.49743e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59748e+04 -1.83385e+03 -2.59543e+05 6.18959e+02 -1.44665e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51868e+04 -8.94783e+04 5.83740e+05 2.95391e+02 -8.70476e+01 Constr. rmsd 2.94257e-06 DD step 17595999 vol min/aver 0.306 load imb.: force 10.6% pme mesh/force 1.108 Step Time 17596000 35192.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52030e+03 2.45440e+04 1.80854e+04 1.88141e+02 3.30036e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58696e+04 -3.34273e+03 -2.58102e+05 6.15146e+02 -1.44322e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50644e+04 -8.92571e+04 5.83787e+05 2.94736e+02 -5.74399e+02 Constr. rmsd 3.02508e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17596999 vol min/aver 0.309! load imb.: force 13.1% pme mesh/force 1.057 Step Time 17597000 35194.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50472e+03 2.42545e+04 1.78956e+04 1.87317e+02 3.29230e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59717e+04 -2.70745e+03 -2.59180e+05 6.56010e+02 -1.45126e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55255e+04 -8.96001e+04 5.83762e+05 2.97205e+02 -1.96035e+01 Constr. rmsd 2.95214e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17597999 vol min/aver 0.312! load imb.: force 10.5% pme mesh/force 1.117 Step Time 17598000 35196.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50753e+03 2.38382e+04 1.79485e+04 1.44428e+02 3.46566e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59788e+04 -2.88958e+03 -2.59016e+05 6.16723e+02 -1.45406e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43939e+04 -9.10117e+04 5.83832e+05 2.91148e+02 -5.03543e+02 Constr. rmsd 2.88331e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17598999 vol min/aver 0.320! load imb.: force 11.0% pme mesh/force 1.085 Step Time 17599000 35198.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54928e+03 2.40562e+04 1.79500e+04 1.66912e+02 3.46895e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59807e+04 -1.82620e+03 -2.59754e+05 6.15082e+02 -1.44793e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44756e+04 -9.03179e+04 5.83871e+05 2.91585e+02 -3.37604e+02 Constr. rmsd 3.01947e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17599999 vol min/aver 0.286! load imb.: force 10.4% pme mesh/force 1.078 Step Time 17600000 35200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60031e+03 2.43906e+04 1.78647e+04 1.97189e+02 3.37828e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57042e+04 -3.37048e+03 -2.57334e+05 6.11929e+02 -1.43957e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61515e+04 -8.78053e+04 5.83775e+05 3.00555e+02 -4.92617e+02 Constr. rmsd 3.06452e-06 DD step 17600999 vol min/aver 0.298 load imb.: force 11.9% pme mesh/force 1.087 Step Time 17601000 35202.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38528e+03 2.45999e+04 1.80116e+04 1.99706e+02 3.40968e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58432e+04 -2.72679e+03 -2.58059e+05 6.08288e+02 -1.43728e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55971e+04 -8.81312e+04 5.83845e+05 2.97588e+02 2.85308e+02 Constr. rmsd 3.01442e-06 DD step 17601999 vol min/aver 0.287 load imb.: force 11.3% pme mesh/force 1.087 Step Time 17602000 35204.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26167e+03 2.50532e+04 1.78909e+04 1.92235e+02 3.28747e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56560e+04 -2.12965e+03 -2.57878e+05 6.23702e+02 -1.43042e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60632e+04 -8.69789e+04 5.83838e+05 3.00082e+02 3.42853e+02 Constr. rmsd 2.94413e-06 DD step 17602999 vol min/aver 0.277 load imb.: force 10.8% pme mesh/force 1.139 Step Time 17603000 35206.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53876e+03 2.45243e+04 1.80196e+04 1.95872e+02 3.47942e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60577e+04 -2.36896e+03 -2.57935e+05 6.08939e+02 -1.42879e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51219e+04 -8.77573e+04 5.83937e+05 2.95044e+02 -3.43315e+02 Constr. rmsd 2.88805e-06 DD step 17603999 vol min/aver 0.322 load imb.: force 15.1% pme mesh/force 1.068 Step Time 17604000 35208.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41083e+03 2.46187e+04 1.77143e+04 1.99759e+02 3.47654e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58831e+04 -2.20587e+03 -2.58400e+05 5.83836e+02 -1.43718e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60725e+04 -8.76460e+04 5.83923e+05 3.00132e+02 4.48847e+02 Constr. rmsd 3.11140e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17604999 vol min/aver 0.287! load imb.: force 9.3% pme mesh/force 1.116 Step Time 17605000 35210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60903e+03 2.48280e+04 1.78672e+04 1.81622e+02 3.41930e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63224e+04 -1.90711e+03 -2.59200e+05 6.49195e+02 -1.43231e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55834e+04 -8.76474e+04 5.83889e+05 2.97515e+02 -3.33014e+02 Constr. rmsd 2.90022e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 17605999 vol min/aver 0.300! load imb.: force 10.3% pme mesh/force 1.053 Step Time 17606000 35212.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54121e+03 2.41324e+04 1.78830e+04 1.82049e+02 3.48313e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59663e+04 -1.88077e+03 -2.58627e+05 6.53887e+02 -1.43666e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50413e+04 -8.86246e+04 5.83973e+05 2.94613e+02 2.69504e+02 Constr. rmsd 3.03103e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17606999 vol min/aver 0.308! load imb.: force 8.7% pme mesh/force 1.087 Step Time 17607000 35214.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37178e+03 2.43811e+04 1.79860e+04 1.95517e+02 3.40225e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57276e+04 -2.36750e+03 -2.58214e+05 6.59147e+02 -1.43858e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56974e+04 -8.81609e+04 5.83940e+05 2.98125e+02 -4.77992e+02 Constr. rmsd 3.11574e-06 DD step 17607999 vol min/aver 0.301 load imb.: force 12.3% pme mesh/force 1.079 Step Time 17608000 35216.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42064e+03 2.44080e+04 1.78566e+04 1.49037e+02 3.48828e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58561e+04 -1.63644e+03 -2.59156e+05 6.19762e+02 -1.43994e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52575e+04 -8.87363e+04 5.83874e+05 2.95770e+02 4.05720e+02 Constr. rmsd 3.03476e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17608999 vol min/aver 0.310! load imb.: force 14.0% pme mesh/force 1.094 Step Time 17609000 35218.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53628e+03 2.47268e+04 1.78416e+04 1.90787e+02 3.39049e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57890e+04 -2.03993e+03 -2.58775e+05 6.13060e+02 -1.43727e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50634e+04 -8.86636e+04 5.84011e+05 2.94731e+02 1.65356e+02 Constr. rmsd 3.06568e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17609999 vol min/aver 0.338! load imb.: force 10.8% pme mesh/force 1.125 Step Time 17610000 35220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29674e+03 2.41907e+04 1.77450e+04 2.02379e+02 3.38203e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58703e+04 -1.97717e+03 -2.59395e+05 6.25184e+02 -1.45060e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47419e+04 -9.03179e+04 5.84239e+05 2.93010e+02 1.10190e+02 Constr. rmsd 2.92081e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17610999 vol min/aver 0.312! load imb.: force 10.6% pme mesh/force 1.107 Step Time 17611000 35222.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42943e+03 2.40414e+04 1.79891e+04 1.90724e+02 3.53094e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59121e+04 -2.62532e+03 -2.58596e+05 5.80441e+02 -1.44547e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49252e+04 -8.96221e+04 5.84210e+05 2.93991e+02 -6.30379e+00 Constr. rmsd 2.96569e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17611999 vol min/aver 0.325! load imb.: force 9.1% pme mesh/force 1.124 Step Time 17612000 35224.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50942e+03 2.41416e+04 1.77850e+04 2.14654e+02 3.43107e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58587e+04 -2.91863e+03 -2.58485e+05 6.51814e+02 -1.44811e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51716e+04 -8.96396e+04 5.84195e+05 2.95310e+02 -5.27920e+02 Constr. rmsd 2.96476e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17612999 vol min/aver 0.340! load imb.: force 7.7% pme mesh/force 1.086 Step Time 17613000 35226.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50084e+03 2.41384e+04 1.80652e+04 1.71719e+02 3.50493e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57032e+04 -1.97400e+03 -2.59203e+05 5.90096e+02 -1.44503e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61840e+04 -8.83188e+04 5.84327e+05 3.00729e+02 6.43774e+02 Constr. rmsd 3.01761e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 17613999 vol min/aver 0.329! load imb.: force 9.9% pme mesh/force 1.131 Step Time 17614000 35228.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61226e+03 2.42739e+04 1.76943e+04 1.91813e+02 3.43584e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58195e+04 -2.28366e+03 -2.58459e+05 6.40786e+02 -1.44074e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54586e+04 -8.86156e+04 5.84267e+05 2.96846e+02 -6.38848e+00 Constr. rmsd 3.03624e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17614999 vol min/aver 0.309! load imb.: force 9.7% pme mesh/force 1.114 Step Time 17615000 35230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47796e+03 2.46093e+04 1.76723e+04 2.35168e+02 3.34671e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58052e+04 -2.35711e+03 -2.58421e+05 6.24439e+02 -1.44007e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54790e+04 -8.85280e+04 5.84316e+05 2.96956e+02 -3.78828e+02 Constr. rmsd 3.02286e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17615999 vol min/aver 0.319! load imb.: force 8.3% pme mesh/force 1.140 Step Time 17616000 35232.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48826e+03 2.44129e+04 1.78701e+04 2.00289e+02 3.50575e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58518e+04 -2.02783e+03 -2.58722e+05 5.94626e+02 -1.43826e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55489e+04 -8.82769e+04 5.84392e+05 2.97330e+02 2.87456e+01 Constr. rmsd 3.02872e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17616999 vol min/aver 0.332! load imb.: force 9.5% pme mesh/force 1.116 Step Time 17617000 35234.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53373e+03 2.42232e+04 1.79777e+04 1.74504e+02 3.51168e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59548e+04 -2.08720e+03 -2.58722e+05 6.04060e+02 -1.43829e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52031e+04 -8.86262e+04 5.84397e+05 2.95479e+02 -2.56646e+02 Constr. rmsd 3.00448e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17617999 vol min/aver 0.349! load imb.: force 9.1% pme mesh/force 1.138 Step Time 17618000 35236.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33664e+03 2.42072e+04 1.78744e+04 1.85882e+02 3.43019e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58341e+04 -2.09201e+03 -2.58585e+05 6.40101e+02 -1.44168e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53557e+04 -8.88123e+04 5.84313e+05 2.96296e+02 3.25546e+01 Constr. rmsd 3.13882e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17618999 vol min/aver 0.343! load imb.: force 8.9% pme mesh/force 1.081 Step Time 17619000 35238.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41767e+03 2.47420e+04 1.77739e+04 1.96988e+02 3.36874e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56711e+04 -2.25978e+03 -2.58435e+05 6.27397e+02 -1.43897e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62673e+04 -8.76298e+04 5.84351e+05 3.01175e+02 6.11632e+01 Constr. rmsd 3.04640e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17619999 vol min/aver 0.342! load imb.: force 9.8% pme mesh/force 1.121 Step Time 17620000 35240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47426e+03 2.42047e+04 1.78640e+04 1.69478e+02 3.51820e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59170e+04 -3.08487e+03 -2.58421e+05 6.14857e+02 -1.44743e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49377e+04 -8.98057e+04 5.84409e+05 2.94058e+02 -2.57487e+02 Constr. rmsd 2.96935e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 17620999 vol min/aver 0.346! load imb.: force 10.5% pme mesh/force 1.092 Step Time 17621000 35242.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41371e+03 2.38384e+04 1.79260e+04 1.76767e+02 3.53656e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59878e+04 -2.70344e+03 -2.59302e+05 6.28811e+02 -1.45498e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55121e+04 -8.99856e+04 5.84540e+05 2.97133e+02 4.73334e+02 Constr. rmsd 3.03094e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17621999 vol min/aver 0.364! load imb.: force 15.1% pme mesh/force 1.033 Step Time 17622000 35244.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51155e+03 2.43839e+04 1.78720e+04 1.78428e+02 3.40439e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56479e+04 -2.56464e+03 -2.58196e+05 6.50572e+02 -1.44111e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53083e+04 -8.88031e+04 5.84559e+05 2.96042e+02 -4.99591e+02 Constr. rmsd 2.96191e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17622999 vol min/aver 0.361! load imb.: force 12.1% pme mesh/force 1.131 Step Time 17623000 35246.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50306e+03 2.39660e+04 1.80002e+04 1.88246e+02 3.40192e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56750e+04 -2.96294e+03 -2.57393e+05 6.32329e+02 -1.43990e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55444e+04 -8.84452e+04 5.84589e+05 2.97305e+02 -1.74553e+02 Constr. rmsd 2.98760e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 17623999 vol min/aver 0.367! load imb.: force 10.7% pme mesh/force 1.072 Step Time 17624000 35248.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57255e+03 2.42449e+04 1.78375e+04 1.79035e+02 3.30447e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56807e+04 -2.57079e+03 -2.57938e+05 6.27509e+02 -1.44062e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53809e+04 -8.86814e+04 5.84627e+05 2.96431e+02 1.33897e+02 Constr. rmsd 2.88813e-06 DD step 17624999 vol min/aver 0.358 load imb.: force 10.1% pme mesh/force 1.080 Step Time 17625000 35250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66115e+03 2.41614e+04 1.78900e+04 2.01298e+02 3.38641e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57380e+04 -2.54036e+03 -2.58262e+05 6.27643e+02 -1.44137e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53832e+04 -8.87536e+04 5.84683e+05 2.96443e+02 -4.08121e+02 Constr. rmsd 2.94782e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17625999 vol min/aver 0.371! load imb.: force 14.4% pme mesh/force 1.101 Step Time 17626000 35252.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44956e+03 2.39005e+04 1.76883e+04 1.44042e+02 3.38124e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60311e+04 -1.96937e+03 -2.59432e+05 6.79844e+02 -1.45127e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47649e+04 -9.03623e+04 5.84910e+05 2.93133e+02 8.61397e+01 Constr. rmsd 2.99580e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17626999 vol min/aver 0.337! load imb.: force 8.6% pme mesh/force 1.122 Step Time 17627000 35254.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63327e+03 2.40487e+04 1.78416e+04 1.67996e+02 3.33502e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57772e+04 -1.93967e+03 -2.59813e+05 7.00203e+02 -1.45249e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55381e+04 -8.97111e+04 5.84926e+05 2.97272e+02 -2.89468e+02 Constr. rmsd 2.91298e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17627999 vol min/aver 0.351! load imb.: force 12.3% pme mesh/force 1.070 Step Time 17628000 35256.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33729e+03 2.43075e+04 1.77844e+04 1.80387e+02 3.33664e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59688e+04 -2.09960e+03 -2.59630e+05 6.31869e+02 -1.45183e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50107e+04 -9.01720e+04 5.84978e+05 2.94449e+02 -1.74891e+02 Constr. rmsd 2.89105e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17628999 vol min/aver 0.320! load imb.: force 10.5% pme mesh/force 1.130 Step Time 17629000 35258.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49270e+03 2.44014e+04 1.78149e+04 1.81221e+02 3.40470e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61224e+04 -2.33283e+03 -2.58883e+05 6.04168e+02 -1.44194e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56683e+04 -8.85257e+04 5.84942e+05 2.97969e+02 3.81039e+01 Constr. rmsd 2.95851e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 17629999 vol min/aver 0.335! load imb.: force 10.0% pme mesh/force 1.129 Step Time 17630000 35260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55228e+03 2.39724e+04 1.78542e+04 1.56729e+02 3.40656e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59392e+04 -1.90256e+03 -2.59445e+05 6.04188e+02 -1.44862e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53428e+04 -8.95192e+04 5.85032e+05 2.96226e+02 7.49329e+01 Constr. rmsd 2.98117e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17630999 vol min/aver 0.332! load imb.: force 9.7% pme mesh/force 1.098 Step Time 17631000 35262.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37976e+03 2.42926e+04 1.78803e+04 1.93470e+02 3.48605e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58035e+04 -1.95757e+03 -2.59499e+05 5.89919e+02 -1.44831e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56721e+04 -8.91592e+04 5.85159e+05 2.97989e+02 5.97931e+02 Constr. rmsd 3.23149e-06 DD step 17631999 vol min/aver 0.322 load imb.: force 14.1% pme mesh/force 1.044 Step Time 17632000 35264.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50234e+03 2.44389e+04 1.78187e+04 1.65965e+02 3.48107e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61146e+04 -2.56212e+03 -2.58864e+05 6.20925e+02 -1.44283e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52570e+04 -8.90264e+04 5.85089e+05 2.95767e+02 1.47088e+02 Constr. rmsd 3.06906e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17632999 vol min/aver 0.327! load imb.: force 7.3% pme mesh/force 1.094 Step Time 17633000 35266.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40163e+03 2.44826e+04 1.79522e+04 1.94548e+02 3.30574e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58652e+04 -2.96524e+03 -2.58791e+05 6.31397e+02 -1.44923e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49702e+04 -8.99527e+04 5.84996e+05 2.94232e+02 -2.99713e+02 Constr. rmsd 3.00487e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17633999 vol min/aver 0.314! load imb.: force 10.0% pme mesh/force 1.079 Step Time 17634000 35268.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60151e+03 2.44798e+04 1.78980e+04 1.90491e+02 3.43035e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58969e+04 -2.54925e+03 -2.58164e+05 6.38438e+02 -1.43578e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49200e+04 -8.86578e+04 5.85100e+05 2.93963e+02 -1.10980e+02 Constr. rmsd 2.94490e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17634999 vol min/aver 0.311! load imb.: force 9.2% pme mesh/force 1.104 Step Time 17635000 35270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43671e+03 2.38695e+04 1.79544e+04 1.40211e+02 3.36606e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57089e+04 -2.76575e+03 -2.59119e+05 5.96957e+02 -1.45812e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48402e+04 -9.09716e+04 5.85116e+05 2.93536e+02 -3.52873e+02 Constr. rmsd 3.10546e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17635999 vol min/aver 0.333! load imb.: force 11.7% pme mesh/force 1.071 Step Time 17636000 35272.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46113e+03 2.40610e+04 1.79772e+04 1.99846e+02 3.47349e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57142e+04 -2.05830e+03 -2.58778e+05 6.29747e+02 -1.44320e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48679e+04 -8.94522e+04 5.85240e+05 2.93684e+02 4.23971e+02 Constr. rmsd 3.02662e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17636999 vol min/aver 0.349! load imb.: force 10.7% pme mesh/force 1.054 Step Time 17637000 35274.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53599e+03 2.40443e+04 1.79093e+04 1.74745e+02 3.43306e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57422e+04 -2.84940e+03 -2.58217e+05 6.39734e+02 -1.44587e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51976e+04 -8.93896e+04 5.85184e+05 2.95449e+02 -2.67927e+02 Constr. rmsd 2.98232e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17637999 vol min/aver 0.343! load imb.: force 9.5% pme mesh/force 1.109 Step Time 17638000 35276.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65217e+03 2.47665e+04 1.79703e+04 1.80036e+02 3.27672e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55412e+04 -2.09586e+03 -2.59178e+05 5.94873e+02 -1.44292e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49290e+04 -8.93630e+04 5.85344e+05 2.94011e+02 1.56517e+02 Constr. rmsd 2.85630e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17638999 vol min/aver 0.342! load imb.: force 12.0% pme mesh/force 1.095 Step Time 17639000 35278.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54773e+03 2.45516e+04 1.79723e+04 1.77774e+02 3.46730e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57741e+04 -2.13873e+03 -2.59598e+05 6.32875e+02 -1.44613e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53142e+04 -8.92993e+04 5.85435e+05 2.96073e+02 7.19271e+00 Constr. rmsd 3.03863e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17639999 vol min/aver 0.335! load imb.: force 11.2% pme mesh/force 1.138 Step Time 17640000 35280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45099e+03 2.43413e+04 1.77816e+04 2.36094e+02 3.29892e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59660e+04 -2.06227e+03 -2.59430e+05 6.29198e+02 -1.44788e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49623e+04 -8.98262e+04 5.85488e+05 2.94190e+02 6.60274e+01 Constr. rmsd 2.93202e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17640999 vol min/aver 0.317! load imb.: force 10.4% pme mesh/force 1.132 Step Time 17641000 35282.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47227e+03 2.41229e+04 1.80548e+04 1.79016e+02 3.37673e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55740e+04 -2.23463e+03 -2.58533e+05 5.98244e+02 -1.44390e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50617e+04 -8.93282e+04 5.85481e+05 2.94722e+02 -4.49461e+01 Constr. rmsd 3.21630e-06 DD step 17641999 vol min/aver 0.336 load imb.: force 11.3% pme mesh/force 1.099 Step Time 17642000 35284.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55729e+03 2.45886e+04 1.80292e+04 1.73173e+02 3.50048e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55420e+04 -2.53815e+03 -2.57885e+05 6.51135e+02 -1.43381e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53679e+04 -8.80133e+04 5.85583e+05 2.96361e+02 5.04171e+02 Constr. rmsd 3.10568e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17642999 vol min/aver 0.354! load imb.: force 8.7% pme mesh/force 1.105 Step Time 17643000 35286.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40802e+03 2.47029e+04 1.79045e+04 1.66846e+02 3.35946e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55583e+04 -2.62518e+03 -2.58851e+05 5.81936e+02 -1.44795e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56620e+04 -8.91328e+04 5.85498e+05 2.97935e+02 -2.33288e+02 Constr. rmsd 3.03059e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17643999 vol min/aver 0.331! load imb.: force 10.6% pme mesh/force 1.125 Step Time 17644000 35288.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38398e+03 2.42341e+04 1.78434e+04 2.07673e+02 3.40249e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58057e+04 -2.00201e+03 -2.59287e+05 5.97151e+02 -1.44815e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48416e+04 -8.99732e+04 5.85500e+05 2.93544e+02 5.93418e+01 Constr. rmsd 2.75548e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17644999 vol min/aver 0.299! load imb.: force 12.9% pme mesh/force 1.123 Step Time 17645000 35290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45143e+03 2.44289e+04 1.78636e+04 2.14839e+02 3.43467e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57834e+04 -1.75939e+03 -2.59398e+05 6.48712e+02 -1.44331e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47509e+04 -8.95805e+04 5.85542e+05 2.93058e+02 -5.06912e+02 Constr. rmsd 2.83484e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17645999 vol min/aver 0.287! load imb.: force 11.1% pme mesh/force 1.100 Step Time 17646000 35292.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41118e+03 2.48315e+04 1.76700e+04 2.63886e+02 3.26141e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55505e+04 -1.40034e+03 -2.59638e+05 5.75295e+02 -1.44474e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58833e+04 -8.85908e+04 5.85524e+05 2.99120e+02 -2.40992e+02 Constr. rmsd 3.01675e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17646999 vol min/aver 0.319! load imb.: force 8.8% pme mesh/force 1.127 Step Time 17647000 35294.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50293e+03 2.47313e+04 1.79603e+04 2.39960e+02 3.27686e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54562e+04 -2.36894e+03 -2.58673e+05 5.70945e+02 -1.44303e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57184e+04 -8.85850e+04 5.85494e+05 2.98237e+02 -5.80864e+02 Constr. rmsd 3.06613e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17647999 vol min/aver 0.306! load imb.: force 11.7% pme mesh/force 1.094 Step Time 17648000 35296.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59200e+03 2.41402e+04 1.78026e+04 1.87705e+02 3.31034e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58465e+04 -1.87911e+03 -2.59636e+05 5.85881e+02 -1.45050e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51420e+04 -8.99075e+04 5.85536e+05 2.95152e+02 1.37014e+02 Constr. rmsd 3.02026e-06 DD step 17648999 vol min/aver 0.301 load imb.: force 11.0% pme mesh/force 1.098 Step Time 17649000 35298.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44484e+03 2.43229e+04 1.77435e+04 1.97499e+02 3.35883e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57871e+04 -1.92967e+03 -2.59011e+05 5.98113e+02 -1.44488e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51481e+04 -8.93403e+04 5.85747e+05 2.95184e+02 -3.99992e+02 Constr. rmsd 2.98261e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17649999 vol min/aver 0.315! load imb.: force 9.8% pme mesh/force 1.084 Step Time 17650000 35300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55025e+03 2.42079e+04 1.77671e+04 1.91251e+02 3.42751e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58621e+04 -2.95120e+03 -2.58326e+05 5.95712e+02 -1.44676e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50627e+04 -8.96129e+04 5.85730e+05 2.94727e+02 -5.49235e+02 Constr. rmsd 3.15257e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17650999 vol min/aver 0.338! load imb.: force 12.1% pme mesh/force 1.098 Step Time 17651000 35302.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51300e+03 2.43541e+04 1.79760e+04 1.72093e+02 3.44663e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57374e+04 -1.82854e+03 -2.59549e+05 6.09988e+02 -1.44568e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55600e+04 -8.90082e+04 5.85713e+05 2.97389e+02 2.08472e+02 Constr. rmsd 3.03719e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17651999 vol min/aver 0.343! load imb.: force 10.4% pme mesh/force 1.066 Step Time 17652000 35304.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49678e+03 2.45460e+04 1.78080e+04 1.59208e+02 3.38342e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57938e+04 -1.87771e+03 -2.58521e+05 6.11207e+02 -1.43600e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56193e+04 -8.79812e+04 5.85734e+05 2.97706e+02 -5.80487e+01 Constr. rmsd 2.93751e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17652999 vol min/aver 0.370! load imb.: force 13.3% pme mesh/force 1.053 Step Time 17653000 35306.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63657e+03 2.40834e+04 1.77361e+04 1.91526e+02 3.47373e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59742e+04 -1.99659e+03 -2.58953e+05 6.07451e+02 -1.44247e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52802e+04 -8.89669e+04 5.85953e+05 2.95891e+02 4.35182e+02 Constr. rmsd 3.00604e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17653999 vol min/aver 0.374! load imb.: force 12.0% pme mesh/force 1.043 Step Time 17654000 35308.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56894e+03 2.45099e+04 1.77844e+04 1.38699e+02 3.39431e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59005e+04 -1.79876e+03 -2.59584e+05 6.08702e+02 -1.44478e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50557e+04 -8.94219e+04 5.85993e+05 2.94690e+02 5.03085e+01 Constr. rmsd 2.89178e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17654999 vol min/aver 0.325! load imb.: force 13.5% pme mesh/force 1.102 Step Time 17655000 35310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35865e+03 2.43543e+04 1.77633e+04 1.98224e+02 3.35407e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56299e+04 -2.37038e+03 -2.59050e+05 6.06805e+02 -1.45155e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59742e+04 -8.91812e+04 5.86099e+05 2.99606e+02 1.29552e+02 Constr. rmsd 3.03688e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17655999 vol min/aver 0.339! load imb.: force 9.5% pme mesh/force 1.066 Step Time 17656000 35312.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30488e+03 2.42858e+04 1.78109e+04 2.04093e+02 3.42624e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59183e+04 -1.38624e+03 -2.59951e+05 5.85493e+02 -1.44802e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53993e+04 -8.94025e+04 5.86085e+05 2.96529e+02 6.54645e+02 Constr. rmsd 2.88290e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17656999 vol min/aver 0.363! load imb.: force 11.9% pme mesh/force 1.082 Step Time 17657000 35314.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45971e+03 2.42646e+04 1.76871e+04 2.00395e+02 3.35873e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57250e+04 -2.02362e+03 -2.59278e+05 6.00473e+02 -1.45006e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58659e+04 -8.91402e+04 5.86004e+05 2.99026e+02 5.65232e+02 Constr. rmsd 2.95227e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17657999 vol min/aver 0.365! load imb.: force 12.0% pme mesh/force 1.089 Step Time 17658000 35316.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55902e+03 2.44279e+04 1.78981e+04 1.91762e+02 3.31797e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56309e+04 -1.99205e+03 -2.58977e+05 5.78502e+02 -1.44365e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54365e+04 -8.89285e+04 5.86134e+05 2.96728e+02 -2.08752e+02 Constr. rmsd 3.00226e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17658999 vol min/aver 0.362! load imb.: force 8.5% pme mesh/force 1.083 Step Time 17659000 35318.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52712e+03 2.47275e+04 1.77924e+04 1.83196e+02 3.43774e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57383e+04 -3.09211e+03 -2.58015e+05 6.03486e+02 -1.44098e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61384e+04 -8.79592e+04 5.86117e+05 3.00485e+02 1.92827e+01 Constr. rmsd 3.09564e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 17659999 vol min/aver 0.341! load imb.: force 11.5% pme mesh/force 1.094 Step Time 17660000 35320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37874e+03 2.47736e+04 1.78373e+04 1.81774e+02 3.35416e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59048e+04 -2.11520e+03 -2.59639e+05 5.94784e+02 -1.44729e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55062e+04 -8.92232e+04 5.86089e+05 2.97101e+02 -1.43898e+02 Constr. rmsd 3.02062e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17660999 vol min/aver 0.354! load imb.: force 10.1% pme mesh/force 1.092 Step Time 17661000 35322.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64452e+03 2.44965e+04 1.79630e+04 1.90517e+02 3.39574e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59885e+04 -2.05597e+03 -2.59520e+05 6.44947e+02 -1.44253e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53983e+04 -8.88542e+04 5.86005e+05 2.96524e+02 -1.51519e+02 Constr. rmsd 3.02833e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17661999 vol min/aver 0.373! load imb.: force 10.8% pme mesh/force 1.108 Step Time 17662000 35324.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43796e+03 2.41516e+04 1.79154e+04 2.08210e+02 3.45094e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60067e+04 -2.77162e+03 -2.58298e+05 6.32870e+02 -1.44265e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59131e+04 -8.83524e+04 5.86145e+05 2.99279e+02 -6.17491e+01 Constr. rmsd 2.98492e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17662999 vol min/aver 0.372! load imb.: force 10.5% pme mesh/force 1.098 Step Time 17663000 35326.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43629e+03 2.45148e+04 1.77885e+04 2.01564e+02 3.25571e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60196e+04 -1.46320e+03 -2.59811e+05 6.00907e+02 -1.44457e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53990e+04 -8.90581e+04 5.86101e+05 2.96527e+02 2.10444e+02 Constr. rmsd 3.02885e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17663999 vol min/aver 0.347! load imb.: force 8.6% pme mesh/force 1.088 Step Time 17664000 35328.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34478e+03 2.43310e+04 1.77109e+04 2.16185e+02 3.44516e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61217e+04 -1.70780e+03 -2.59991e+05 5.78563e+02 -1.44951e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45610e+04 -9.03896e+04 5.86058e+05 2.92042e+02 -1.36781e+02 Constr. rmsd 3.00958e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17664999 vol min/aver 0.343! load imb.: force 13.8% pme mesh/force 1.108 Step Time 17665000 35330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49987e+03 2.42669e+04 1.76301e+04 1.78143e+02 3.39466e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61868e+04 -2.89815e+03 -2.58521e+05 5.88403e+02 -1.44675e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52115e+04 -8.94631e+04 5.86140e+05 2.95524e+02 -1.36752e+02 Constr. rmsd 2.97628e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17665999 vol min/aver 0.341! load imb.: force 10.2% pme mesh/force 1.088 Step Time 17666000 35332.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56925e+03 2.40691e+04 1.79067e+04 1.85661e+02 3.31371e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60180e+04 -2.07577e+03 -2.59505e+05 6.24851e+02 -1.44894e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47244e+04 -9.01694e+04 5.86132e+05 2.92917e+02 -7.32983e+02 Constr. rmsd 3.01172e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17666999 vol min/aver 0.310! load imb.: force 13.8% pme mesh/force 1.045 Step Time 17667000 35334.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56575e+03 2.44322e+04 1.76043e+04 1.74259e+02 3.44346e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61771e+04 -2.28013e+03 -2.59264e+05 5.93690e+02 -1.44553e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50898e+04 -8.94633e+04 5.86221e+05 2.94872e+02 1.82674e+02 Constr. rmsd 3.03100e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17667999 vol min/aver 0.332! load imb.: force 11.0% pme mesh/force 1.099 Step Time 17668000 35336.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40489e+03 2.44566e+04 1.78626e+04 2.23962e+02 3.46485e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60750e+04 -2.29909e+03 -2.58967e+05 6.66702e+02 -1.44111e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52627e+04 -8.88485e+04 5.86314e+05 2.95798e+02 1.62743e+02 Constr. rmsd 3.01206e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17668999 vol min/aver 0.351! load imb.: force 9.5% pme mesh/force 1.079 Step Time 17669000 35338.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39270e+03 2.42574e+04 1.78667e+04 1.81971e+02 3.51170e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61406e+04 -2.64878e+03 -2.58597e+05 6.16037e+02 -1.44278e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55025e+04 -8.87760e+04 5.86322e+05 2.97081e+02 5.55742e+01 Constr. rmsd 3.07674e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17669999 vol min/aver 0.352! load imb.: force 11.4% pme mesh/force 1.071 Step Time 17670000 35340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50079e+03 2.41394e+04 1.78893e+04 2.24551e+02 3.45242e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58394e+04 -2.34652e+03 -2.58770e+05 6.30690e+02 -1.44440e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59516e+04 -8.84888e+04 5.86289e+05 2.99485e+02 -2.96920e+02 Constr. rmsd 3.07640e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17670999 vol min/aver 0.332! load imb.: force 13.9% pme mesh/force 1.079 Step Time 17671000 35342.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67247e+03 2.41537e+04 1.76981e+04 2.26038e+02 3.37830e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59454e+04 -2.99455e+03 -2.58211e+05 6.35662e+02 -1.44496e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57146e+04 -8.87811e+04 5.86314e+05 2.98217e+02 -3.19130e+02 Constr. rmsd 3.00748e-06 DD step 17671999 vol min/aver 0.330 load imb.: force 10.1% pme mesh/force 1.088 Step Time 17672000 35344.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52639e+03 2.44782e+04 1.77667e+04 1.79328e+02 3.34515e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57882e+04 -2.57380e+03 -2.58205e+05 6.03898e+02 -1.44091e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46614e+04 -8.94294e+04 5.86438e+05 2.92579e+02 -1.76272e+02 Constr. rmsd 3.02937e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17672999 vol min/aver 0.361! load imb.: force 9.4% pme mesh/force 1.094 Step Time 17673000 35346.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53009e+03 2.48438e+04 1.79951e+04 1.77848e+02 3.43289e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56991e+04 -1.80408e+03 -2.59147e+05 5.99349e+02 -1.43673e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52400e+04 -8.84329e+04 5.86372e+05 2.95676e+02 5.11495e+01 Constr. rmsd 3.10027e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17673999 vol min/aver 0.345! load imb.: force 13.3% pme mesh/force 1.078 Step Time 17674000 35348.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52727e+03 2.45629e+04 1.77536e+04 1.74123e+02 3.46407e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59306e+04 -2.03683e+03 -2.58895e+05 6.25619e+02 -1.43893e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59094e+04 -8.79838e+04 5.86586e+05 2.99259e+02 8.87726e+01 Constr. rmsd 3.02472e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17674999 vol min/aver 0.347! load imb.: force 9.6% pme mesh/force 1.078 Step Time 17675000 35350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59903e+03 2.46919e+04 1.78828e+04 2.36124e+02 3.39936e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56785e+04 -1.89649e+03 -2.58514e+05 5.63985e+02 -1.43359e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63468e+04 -8.70122e+04 5.86665e+05 3.01601e+02 1.92126e+02 Constr. rmsd 3.12185e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17675999 vol min/aver 0.338! load imb.: force 11.0% pme mesh/force 1.114 Step Time 17676000 35352.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47584e+03 2.43485e+04 1.77611e+04 2.37576e+02 3.44706e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59473e+04 -2.40867e+03 -2.58714e+05 6.21125e+02 -1.44284e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49694e+04 -8.93144e+04 5.86730e+05 2.94228e+02 1.57212e+02 Constr. rmsd 2.92763e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17676999 vol min/aver 0.333! load imb.: force 8.5% pme mesh/force 1.105 Step Time 17677000 35354.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37820e+03 2.42070e+04 1.76963e+04 2.05254e+02 3.38547e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60931e+04 -2.62373e+03 -2.59081e+05 6.71426e+02 -1.45068e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54286e+04 -8.96392e+04 5.86629e+05 2.96686e+02 -1.89494e+02 Constr. rmsd 2.86511e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17677999 vol min/aver 0.307! load imb.: force 12.1% pme mesh/force 1.065 Step Time 17678000 35356.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50051e+03 2.44628e+04 1.77941e+04 2.14707e+02 3.36507e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59594e+04 -1.96008e+03 -2.58695e+05 6.78480e+02 -1.43680e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51077e+04 -8.85723e+04 5.86626e+05 2.94968e+02 2.53950e+02 Constr. rmsd 2.96990e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17678999 vol min/aver 0.317! load imb.: force 9.2% pme mesh/force 1.097 Step Time 17679000 35358.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44965e+03 2.42846e+04 1.75811e+04 2.17901e+02 3.29960e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59129e+04 -2.90403e+03 -2.58409e+05 6.57573e+02 -1.44909e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57350e+04 -8.91742e+04 5.86775e+05 2.98326e+02 -8.10195e+02 Constr. rmsd 2.91520e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17679999 vol min/aver 0.309! load imb.: force 9.1% pme mesh/force 1.079 Step Time 17680000 35360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52677e+03 2.42748e+04 1.77338e+04 1.82073e+02 3.29484e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59505e+04 -2.47298e+03 -2.59573e+05 6.00436e+02 -1.45483e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54207e+04 -9.00623e+04 5.86944e+05 2.96643e+02 -3.44538e+02 Constr. rmsd 3.02219e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17680999 vol min/aver 0.315! load imb.: force 12.3% pme mesh/force 1.075 Step Time 17681000 35362.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45867e+03 2.43050e+04 1.78331e+04 1.70221e+02 3.34057e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58467e+04 -2.26613e+03 -2.59242e+05 6.56076e+02 -1.44897e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50330e+04 -8.98643e+04 5.86994e+05 2.94568e+02 -2.04520e+02 Constr. rmsd 2.96137e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17681999 vol min/aver 0.352! load imb.: force 16.9% pme mesh/force 1.027 Step Time 17682000 35364.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53796e+03 2.46228e+04 1.79104e+04 1.86283e+02 3.32364e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56737e+04 -2.71639e+03 -2.58412e+05 5.74560e+02 -1.44299e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55819e+04 -8.87168e+04 5.86979e+05 2.97506e+02 1.71940e+01 Constr. rmsd 3.07032e-06 DD step 17682999 vol min/aver 0.339 load imb.: force 10.3% pme mesh/force 1.075 Step Time 17683000 35366.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52355e+03 2.45421e+04 1.76953e+04 2.06024e+02 3.33749e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56128e+04 -2.22932e+03 -2.59153e+05 6.51200e+02 -1.44814e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49398e+04 -8.98742e+04 5.87057e+05 2.94070e+02 -1.52130e-01 Constr. rmsd 3.09033e-06 DD step 17683999 vol min/aver 0.367 load imb.: force 8.4% pme mesh/force 1.100 Step Time 17684000 35368.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39601e+03 2.41085e+04 1.76809e+04 1.88701e+02 3.29425e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57578e+04 -2.09814e+03 -2.59109e+05 6.19954e+02 -1.45161e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47771e+04 -9.03841e+04 5.87058e+05 2.93199e+02 -2.26244e+00 Constr. rmsd 2.87884e-06 DD step 17684999 vol min/aver 0.351 load imb.: force 9.3% pme mesh/force 1.075 Step Time 17685000 35370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56428e+03 2.43740e+04 1.77465e+04 1.84864e+02 3.36780e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56084e+04 -3.05142e+03 -2.58397e+05 6.11958e+02 -1.44991e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57491e+04 -8.92418e+04 5.87212e+05 2.98401e+02 -8.10860e+01 Constr. rmsd 3.04461e-06 DD step 17685999 vol min/aver 0.371 load imb.: force 8.5% pme mesh/force 1.113 Step Time 17686000 35372.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36025e+03 2.40526e+04 1.77149e+04 1.90792e+02 3.35161e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57708e+04 -2.43443e+03 -2.59053e+05 6.28398e+02 -1.45418e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51968e+04 -9.02211e+04 5.87133e+05 2.95445e+02 -4.97698e+02 Constr. rmsd 3.09107e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17686999 vol min/aver 0.319! load imb.: force 9.8% pme mesh/force 1.104 Step Time 17687000 35374.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33607e+03 2.45262e+04 1.78355e+04 1.36837e+02 3.51977e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56074e+04 -2.70259e+03 -2.58710e+05 6.39144e+02 -1.44811e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47914e+04 -9.00200e+04 5.87166e+05 2.93275e+02 5.36606e+01 Constr. rmsd 2.98046e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17687999 vol min/aver 0.302! load imb.: force 14.4% pme mesh/force 1.094 Step Time 17688000 35376.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50893e+03 2.42129e+04 1.79825e+04 1.99175e+02 3.48120e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59000e+04 -2.03447e+03 -2.59920e+05 6.58781e+02 -1.45011e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58201e+04 -8.91905e+04 5.87152e+05 2.98781e+02 1.88247e+02 Constr. rmsd 2.83571e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17688999 vol min/aver 0.304! load imb.: force 10.8% pme mesh/force 1.090 Step Time 17689000 35378.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52477e+03 2.41132e+04 1.78281e+04 1.55692e+02 3.44628e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59310e+04 -2.15521e+03 -2.59425e+05 6.25732e+02 -1.44956e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48744e+04 -9.00813e+04 5.87204e+05 2.93719e+02 -1.67387e+02 Constr. rmsd 2.94004e-06 DD step 17689999 vol min/aver 0.334 load imb.: force 8.9% pme mesh/force 1.092 Step Time 17690000 35380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46792e+03 2.41162e+04 1.77039e+04 1.67834e+02 3.37233e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59854e+04 -3.23579e+03 -2.58897e+05 6.16068e+02 -1.45704e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48451e+04 -9.08585e+04 5.87372e+05 2.93562e+02 -5.15818e+02 Constr. rmsd 2.92802e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17690999 vol min/aver 0.347! load imb.: force 11.2% pme mesh/force 1.063 Step Time 17691000 35382.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38651e+03 2.44410e+04 1.79232e+04 2.01707e+02 3.40413e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55000e+04 -1.56752e+03 -2.60355e+05 6.24316e+02 -1.45441e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47756e+04 -9.06656e+04 5.87236e+05 2.93191e+02 -3.04695e+02 Constr. rmsd 3.02218e-06 DD step 17691999 vol min/aver 0.334 load imb.: force 13.8% pme mesh/force 1.083 Step Time 17692000 35384.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47262e+03 2.44134e+04 1.78370e+04 1.65885e+02 3.50012e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58026e+04 -2.46024e+03 -2.59320e+05 6.32744e+02 -1.44956e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52663e+04 -8.96894e+04 5.87430e+05 2.95817e+02 -2.52163e+01 Constr. rmsd 2.94299e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17692999 vol min/aver 0.350! load imb.: force 9.7% pme mesh/force 1.079 Step Time 17693000 35386.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40331e+03 2.46500e+04 1.79896e+04 2.08920e+02 3.42436e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56431e+04 -2.61205e+03 -2.58318e+05 6.56253e+02 -1.43955e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58936e+04 -8.80614e+04 5.87339e+05 2.99174e+02 7.28349e+01 Constr. rmsd 2.93690e-06 DD step 17693999 vol min/aver 0.340 load imb.: force 9.6% pme mesh/force 1.085 Step Time 17694000 35388.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52808e+03 2.46518e+04 1.79031e+04 1.75949e+02 3.47532e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60282e+04 -2.65706e+03 -2.58697e+05 6.59660e+02 -1.43932e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58520e+04 -8.80803e+04 5.87295e+05 2.98952e+02 4.14082e+01 Constr. rmsd 3.01080e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17694999 vol min/aver 0.328! load imb.: force 9.6% pme mesh/force 1.063 Step Time 17695000 35390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43197e+03 2.45376e+04 1.80801e+04 1.88104e+02 3.35864e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56952e+04 -2.37565e+03 -2.59045e+05 6.03554e+02 -1.44526e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54607e+04 -8.90650e+04 5.87369e+05 2.96857e+02 -1.64734e+02 Constr. rmsd 2.98251e-06 DD step 17695999 vol min/aver 0.301 load imb.: force 10.4% pme mesh/force 1.086 Step Time 17696000 35392.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48775e+03 2.46703e+04 1.81460e+04 2.15818e+02 3.42238e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58528e+04 -2.40906e+03 -2.59001e+05 6.50831e+02 -1.43964e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58161e+04 -8.81477e+04 5.87611e+05 2.98760e+02 1.88010e+02 Constr. rmsd 2.96334e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17696999 vol min/aver 0.319! load imb.: force 7.8% pme mesh/force 1.091 Step Time 17697000 35394.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50948e+03 2.48647e+04 1.78654e+04 1.95591e+02 3.43649e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58843e+04 -2.33459e+03 -2.58748e+05 6.47993e+02 -1.43679e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54126e+04 -8.82661e+04 5.87496e+05 2.96600e+02 2.88225e+02 Constr. rmsd 2.92593e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17697999 vol min/aver 0.316! load imb.: force 9.5% pme mesh/force 1.118 Step Time 17698000 35396.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43551e+03 2.43466e+04 1.80516e+04 1.53039e+02 3.35442e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61045e+04 -2.13786e+03 -2.58917e+05 6.31493e+02 -1.43978e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50198e+04 -8.89577e+04 5.87516e+05 2.94498e+02 1.48186e+02 Constr. rmsd 3.08600e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17698999 vol min/aver 0.312! load imb.: force 9.3% pme mesh/force 1.096 Step Time 17699000 35398.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62071e+03 2.45875e+04 1.80037e+04 2.17856e+02 3.34879e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60512e+04 -2.15038e+03 -2.58724e+05 6.78190e+02 -1.43367e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51387e+04 -8.82280e+04 5.87454e+05 2.95134e+02 -1.97751e+02 Constr. rmsd 2.98222e-06 DD step 17699999 vol min/aver 0.318 load imb.: force 9.8% pme mesh/force 1.077 Step Time 17700000 35400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49072e+03 2.44545e+04 1.81271e+04 1.79274e+02 3.35426e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59094e+04 -2.37794e+03 -2.58508e+05 6.59568e+02 -1.43711e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58065e+04 -8.79049e+04 5.87496e+05 2.98708e+02 -3.26410e+02 Constr. rmsd 2.92609e-06 DD step 17700999 vol min/aver 0.342 load imb.: force 11.4% pme mesh/force 1.118 Step Time 17701000 35402.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57676e+03 2.45965e+04 1.79055e+04 1.71005e+02 3.35440e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59012e+04 -2.24308e+03 -2.59051e+05 6.21598e+02 -1.44167e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47019e+04 -8.94652e+04 5.87712e+05 2.92796e+02 -4.48198e+02 Constr. rmsd 2.80508e-06 DD step 17701999 vol min/aver 0.332 load imb.: force 11.5% pme mesh/force 1.103 Step Time 17702000 35404.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48311e+03 2.45242e+04 1.79913e+04 2.02546e+02 3.53215e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60836e+04 -2.89085e+03 -2.57675e+05 6.26928e+02 -1.43122e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57247e+04 -8.73970e+04 5.87684e+05 2.98271e+02 -3.65157e+02 Constr. rmsd 2.99892e-06 DD step 17702999 vol min/aver 0.319 load imb.: force 11.6% pme mesh/force 1.077 Step Time 17703000 35406.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63573e+03 2.41851e+04 1.79656e+04 2.20346e+02 3.45251e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59230e+04 -2.54093e+03 -2.57857e+05 5.88599e+02 -1.43427e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59748e+04 -8.74524e+04 5.87789e+05 2.99609e+02 -2.40163e+02 Constr. rmsd 3.03306e-06 DD step 17703999 vol min/aver 0.305 load imb.: force 11.7% pme mesh/force 1.086 Step Time 17704000 35408.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51139e+03 2.47924e+04 1.79611e+04 2.16682e+02 3.40074e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59258e+04 -2.04958e+03 -2.59104e+05 6.11756e+02 -1.43734e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51278e+04 -8.86059e+04 5.87772e+05 2.95075e+02 1.36256e+02 Constr. rmsd 2.87028e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17704999 vol min/aver 0.324! load imb.: force 12.1% pme mesh/force 1.070 Step Time 17705000 35410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49875e+03 2.46862e+04 1.79502e+04 1.57470e+02 3.35076e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56414e+04 -2.84520e+03 -2.58132e+05 6.16244e+02 -1.44077e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54366e+04 -8.86399e+04 5.87718e+05 2.96729e+02 -3.44216e+02 Constr. rmsd 3.01008e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17705999 vol min/aver 0.317! load imb.: force 10.0% pme mesh/force 1.109 Step Time 17706000 35412.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33826e+03 2.40605e+04 1.81340e+04 1.74590e+02 3.56413e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60152e+04 -2.05185e+03 -2.58833e+05 6.31221e+02 -1.43967e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55964e+04 -8.83702e+04 5.87611e+05 2.97584e+02 1.43499e+02 Constr. rmsd 3.06952e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 17706999 vol min/aver 0.324! load imb.: force 9.2% pme mesh/force 1.080 Step Time 17707000 35414.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37546e+03 2.43887e+04 1.79356e+04 1.50819e+02 3.39396e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58489e+04 -1.68113e+03 -2.59596e+05 6.09990e+02 -1.44573e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50263e+04 -8.95470e+04 5.87676e+05 2.94532e+02 2.17356e+01 Constr. rmsd 2.98991e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17707999 vol min/aver 0.334! load imb.: force 13.0% pme mesh/force 1.124 Step Time 17708000 35416.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61574e+03 2.39525e+04 1.78461e+04 1.84379e+02 3.37917e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57335e+04 -1.78839e+03 -2.59889e+05 6.15492e+02 -1.45350e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47352e+04 -9.06151e+04 5.87928e+05 2.92974e+02 -2.26625e+02 Constr. rmsd 2.93253e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17708999 vol min/aver 0.307! load imb.: force 13.6% pme mesh/force 1.074 Step Time 17709000 35418.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41039e+03 2.41262e+04 1.78025e+04 1.70374e+02 3.51809e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60253e+04 -2.63237e+03 -2.59065e+05 6.36325e+02 -1.45009e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50602e+04 -8.99483e+04 5.87857e+05 2.94714e+02 -3.83320e+02 Constr. rmsd 2.97853e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17709999 vol min/aver 0.324! load imb.: force 10.4% pme mesh/force 1.079 Step Time 17710000 35420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51393e+03 2.42235e+04 1.78526e+04 2.02304e+02 3.33154e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56559e+04 -2.05660e+03 -2.58898e+05 6.37269e+02 -1.44537e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54731e+04 -8.90640e+04 5.87850e+05 2.96924e+02 2.12071e+02 Constr. rmsd 3.00971e-06 DD step 17710999 vol min/aver 0.339 load imb.: force 14.2% pme mesh/force 1.057 Step Time 17711000 35422.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47386e+03 2.40648e+04 1.79341e+04 1.79827e+02 3.37187e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60194e+04 -2.50115e+03 -2.59139e+05 6.22544e+02 -1.44974e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58542e+04 -8.91198e+04 5.88011e+05 2.98964e+02 -3.79995e+02 Constr. rmsd 3.05543e-06 DD step 17711999 vol min/aver 0.358 load imb.: force 9.7% pme mesh/force 1.117 Step Time 17712000 35424.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47125e+03 2.43687e+04 1.77038e+04 1.53436e+02 3.40851e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60145e+04 -1.87712e+03 -2.58843e+05 6.02403e+02 -1.43998e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56157e+04 -8.83820e+04 5.87972e+05 2.97687e+02 -2.89000e+02 Constr. rmsd 2.94540e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17712999 vol min/aver 0.304! load imb.: force 12.3% pme mesh/force 1.085 Step Time 17713000 35426.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49565e+03 2.43644e+04 1.78130e+04 1.72499e+02 3.40149e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58670e+04 -2.18267e+03 -2.58736e+05 6.61826e+02 -1.44143e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55657e+04 -8.85769e+04 5.88115e+05 2.97419e+02 4.04053e+02 Constr. rmsd 3.01046e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17713999 vol min/aver 0.281! load imb.: force 9.0% pme mesh/force 1.124 Step Time 17714000 35428.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50195e+03 2.45015e+04 1.78812e+04 1.94992e+02 3.48742e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60764e+04 -2.02817e+03 -2.59279e+05 6.05578e+02 -1.44059e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50651e+04 -8.89935e+04 5.88188e+05 2.94740e+02 2.92341e+02 Constr. rmsd 3.06478e-06 DD step 17714999 vol min/aver 0.301 load imb.: force 10.3% pme mesh/force 1.063 Step Time 17715000 35430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40198e+03 2.43048e+04 1.77519e+04 1.91014e+02 3.41909e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60138e+04 -2.26624e+03 -2.59441e+05 5.98524e+02 -1.45026e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48931e+04 -9.01330e+04 5.88148e+05 2.93819e+02 -3.04843e+02 Constr. rmsd 3.01337e-06 DD step 17715999 vol min/aver 0.306 load imb.: force 8.8% pme mesh/force 1.105 Step Time 17716000 35432.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48500e+03 2.42076e+04 1.78869e+04 1.68791e+02 3.45173e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57819e+04 -1.93541e+03 -2.59375e+05 6.35952e+02 -1.44693e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55292e+04 -8.91637e+04 5.88216e+05 2.97224e+02 4.35981e+02 Constr. rmsd 2.93323e-06 DD step 17716999 vol min/aver 0.306 load imb.: force 13.1% pme mesh/force 1.096 Step Time 17717000 35434.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33888e+03 2.43385e+04 1.78426e+04 1.69029e+02 3.35006e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59573e+04 -1.70084e+03 -2.59488e+05 5.96821e+02 -1.44596e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49701e+04 -8.96259e+04 5.88007e+05 2.94232e+02 -3.98454e+01 Constr. rmsd 2.87342e-06 DD step 17717999 vol min/aver 0.292 load imb.: force 8.9% pme mesh/force 1.132 Step Time 17718000 35436.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52161e+03 2.44529e+04 1.79360e+04 1.62376e+02 3.46519e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59670e+04 -1.51298e+03 -2.59851e+05 6.14269e+02 -1.44244e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52588e+04 -8.89854e+04 5.88041e+05 2.95777e+02 1.13662e+02 Constr. rmsd 3.11050e-06 DD step 17718999 vol min/aver 0.300 load imb.: force 11.5% pme mesh/force 1.072 Step Time 17719000 35438.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31720e+03 2.45608e+04 1.77166e+04 1.57551e+02 3.39240e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60267e+04 -2.49424e+03 -2.59020e+05 6.27461e+02 -1.44715e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52625e+04 -8.94527e+04 5.88141e+05 2.95797e+02 -7.13015e+02 Constr. rmsd 2.93416e-06 DD step 17719999 vol min/aver 0.287 load imb.: force 8.5% pme mesh/force 1.113 Step Time 17720000 35440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31464e+03 2.43343e+04 1.79065e+04 1.94949e+02 3.47114e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61000e+04 -2.16243e+03 -2.59621e+05 6.09752e+02 -1.44853e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41801e+04 -9.06726e+04 5.88463e+05 2.90003e+02 5.59710e+01 Constr. rmsd 2.96779e-06 DD step 17720999 vol min/aver 0.295 load imb.: force 10.8% pme mesh/force 1.065 Step Time 17721000 35442.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50487e+03 2.43129e+04 1.79315e+04 1.77977e+02 3.36984e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56901e+04 -2.38871e+03 -2.59084e+05 5.86800e+02 -1.44899e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49333e+04 -8.99656e+04 5.88363e+05 2.94034e+02 -1.18020e+02 Constr. rmsd 2.88661e-06 DD step 17721999 vol min/aver 0.320 load imb.: force 11.2% pme mesh/force 1.079 Step Time 17722000 35444.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33832e+03 2.43622e+04 1.75923e+04 2.09701e+02 3.45350e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59529e+04 -2.21957e+03 -2.59212e+05 5.96585e+02 -1.44926e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49441e+04 -8.99816e+04 5.88384e+05 2.94092e+02 4.50291e+02 Constr. rmsd 2.98680e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17722999 vol min/aver 0.334! load imb.: force 11.6% pme mesh/force 1.082 Step Time 17723000 35446.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44104e+03 2.40604e+04 1.78312e+04 2.09890e+02 3.41119e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58449e+04 -2.18965e+03 -2.59304e+05 5.77653e+02 -1.45118e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44503e+04 -9.06675e+04 5.88332e+05 2.91449e+02 -2.59416e+02 Constr. rmsd 2.95576e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17723999 vol min/aver 0.352! load imb.: force 8.6% pme mesh/force 1.130 Step Time 17724000 35448.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39631e+03 2.40055e+04 1.78534e+04 2.10203e+02 3.45176e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60172e+04 -1.88715e+03 -2.59772e+05 6.37084e+02 -1.45088e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41499e+04 -9.09382e+04 5.88283e+05 2.89841e+02 -5.83226e+01 Constr. rmsd 2.96937e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17724999 vol min/aver 0.342! load imb.: force 12.0% pme mesh/force 1.080 Step Time 17725000 35450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62538e+03 2.41914e+04 1.77530e+04 1.93637e+02 3.39414e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57858e+04 -1.81655e+03 -2.59002e+05 6.27122e+02 -1.44248e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.65450e+04 -8.77030e+04 5.88303e+05 3.02661e+02 4.67415e+01 Constr. rmsd 3.24797e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17725999 vol min/aver 0.347! load imb.: force 12.2% pme mesh/force 1.090 Step Time 17726000 35452.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51618e+03 2.43402e+04 1.77016e+04 1.75378e+02 3.44415e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58366e+04 -2.21989e+03 -2.58571e+05 6.03445e+02 -1.44173e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49573e+04 -8.92157e+04 5.88442e+05 2.94163e+02 -7.51120e+01 Constr. rmsd 2.91953e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17726999 vol min/aver 0.333! load imb.: force 9.5% pme mesh/force 1.080 Step Time 17727000 35454.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58030e+03 2.43197e+04 1.77992e+04 1.79780e+02 3.41867e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58681e+04 -2.57233e+03 -2.58212e+05 6.35344e+02 -1.43983e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56876e+04 -8.82953e+04 5.88497e+05 2.98072e+02 -2.39711e+02 Constr. rmsd 2.92583e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17727999 vol min/aver 0.355! load imb.: force 9.7% pme mesh/force 1.103 Step Time 17728000 35456.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57117e+03 2.44808e+04 1.78309e+04 1.89095e+02 3.42532e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59471e+04 -2.08602e+03 -2.58546e+05 6.38022e+02 -1.43550e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62531e+04 -8.72965e+04 5.88406e+05 3.01099e+02 -3.79885e+00 Constr. rmsd 2.99454e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17728999 vol min/aver 0.340! load imb.: force 9.2% pme mesh/force 1.120 Step Time 17729000 35458.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71924e+03 2.46460e+04 1.79494e+04 2.07307e+02 3.45176e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58212e+04 -1.86621e+03 -2.58766e+05 6.58067e+02 -1.43179e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62047e+04 -8.69744e+04 5.88454e+05 3.00840e+02 1.98389e+02 Constr. rmsd 3.08771e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17729999 vol min/aver 0.342! load imb.: force 12.3% pme mesh/force 1.121 Step Time 17730000 35460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48770e+03 2.46262e+04 1.77613e+04 2.02323e+02 3.41035e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58380e+04 -2.70212e+03 -2.57406e+05 6.37435e+02 -1.43145e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52799e+04 -8.78654e+04 5.88427e+05 2.95890e+02 -1.28256e+02 Constr. rmsd 3.00055e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17730999 vol min/aver 0.334! load imb.: force 9.1% pme mesh/force 1.103 Step Time 17731000 35462.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63703e+03 2.44930e+04 1.78458e+04 2.22687e+02 3.43044e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58029e+04 -2.06533e+03 -2.58690e+05 6.36056e+02 -1.43687e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48143e+04 -8.88728e+04 5.88484e+05 2.93398e+02 4.24623e+02 Constr. rmsd 2.88459e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17731999 vol min/aver 0.311! load imb.: force 11.1% pme mesh/force 1.129 Step Time 17732000 35464.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51227e+03 2.45298e+04 1.79310e+04 1.78747e+02 3.24962e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58803e+04 -1.89243e+03 -2.58834e+05 6.25665e+02 -1.43819e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57179e+04 -8.81015e+04 5.88505e+05 2.98234e+02 -1.64861e+02 Constr. rmsd 3.02724e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17732999 vol min/aver 0.319! load imb.: force 8.3% pme mesh/force 1.138 Step Time 17733000 35466.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47928e+03 2.43613e+04 1.78672e+04 1.46210e+02 3.39180e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58003e+04 -2.20266e+03 -2.58687e+05 6.38706e+02 -1.44204e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52946e+04 -8.89099e+04 5.88582e+05 2.95969e+02 -2.79612e+02 Constr. rmsd 3.07631e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17733999 vol min/aver 0.317! load imb.: force 12.8% pme mesh/force 1.108 Step Time 17734000 35468.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53393e+03 2.42441e+04 1.77944e+04 1.74652e+02 3.39269e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58999e+04 -1.99931e+03 -2.58676e+05 6.59579e+02 -1.43976e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52943e+04 -8.86821e+04 5.88627e+05 2.95967e+02 -4.58198e+02 Constr. rmsd 3.11918e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17734999 vol min/aver 0.293! load imb.: force 12.2% pme mesh/force 1.104 Step Time 17735000 35470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47525e+03 2.43261e+04 1.77935e+04 1.69747e+02 3.49637e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62358e+04 -2.04365e+03 -2.58915e+05 6.59458e+02 -1.43803e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52286e+04 -8.85740e+04 5.88792e+05 2.95615e+02 -8.73663e+01 Constr. rmsd 3.23316e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 17735999 vol min/aver 0.316! load imb.: force 11.9% pme mesh/force 1.085 Step Time 17736000 35472.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35824e+03 2.44761e+04 1.79058e+04 2.12973e+02 3.48942e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57948e+04 -1.87384e+03 -2.58998e+05 6.00726e+02 -1.44033e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57702e+04 -8.82632e+04 5.88805e+05 2.98514e+02 5.34284e+02 Constr. rmsd 3.02151e-06 DD step 17736999 vol min/aver 0.316 load imb.: force 7.9% pme mesh/force 1.110 Step Time 17737000 35474.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56239e+03 2.42572e+04 1.77092e+04 1.92583e+02 3.44399e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60697e+04 -1.56105e+03 -2.60012e+05 6.55566e+02 -1.44682e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53471e+04 -8.93352e+04 5.88834e+05 2.96250e+02 1.82741e+02 Constr. rmsd 3.04471e-06 DD step 17737999 vol min/aver 0.319 load imb.: force 10.8% pme mesh/force 1.091 Step Time 17738000 35476.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52665e+03 2.43768e+04 1.77832e+04 2.03919e+02 3.36244e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59985e+04 -1.43512e+03 -2.59682e+05 6.24541e+02 -1.44241e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53977e+04 -8.88433e+04 5.88897e+05 2.96520e+02 2.04069e+02 Constr. rmsd 3.13897e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17738999 vol min/aver 0.331! load imb.: force 12.7% pme mesh/force 1.088 Step Time 17739000 35478.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56238e+03 2.41464e+04 1.79188e+04 1.52541e+02 3.41684e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62592e+04 -1.19842e+03 -2.60539e+05 6.00675e+02 -1.44681e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55657e+04 -8.91153e+04 5.88887e+05 2.97420e+02 1.19622e+01 Constr. rmsd 2.92202e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17739999 vol min/aver 0.358! load imb.: force 10.5% pme mesh/force 1.078 Step Time 17740000 35480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30587e+03 2.42832e+04 1.78862e+04 1.57229e+02 3.48169e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61921e+04 -1.62480e+03 -2.59592e+05 6.37485e+02 -1.44273e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56285e+04 -8.86447e+04 5.89014e+05 2.97756e+02 8.96180e+02 Constr. rmsd 2.98101e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17740999 vol min/aver 0.338! load imb.: force 12.5% pme mesh/force 1.119 Step Time 17741000 35482.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44775e+03 2.41001e+04 1.80120e+04 1.68825e+02 3.49838e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60662e+04 -1.25775e+03 -2.60038e+05 5.89063e+02 -1.44413e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49781e+04 -8.94352e+04 5.89105e+05 2.94274e+02 7.07437e+02 Constr. rmsd 2.96853e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17741999 vol min/aver 0.339! load imb.: force 12.1% pme mesh/force 1.096 Step Time 17742000 35484.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35364e+03 2.42302e+04 1.79770e+04 1.79338e+02 3.38107e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60760e+04 -2.82639e+03 -2.58670e+05 5.90506e+02 -1.44708e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54357e+04 -8.92724e+04 5.89137e+05 2.96724e+02 -2.18949e+02 Constr. rmsd 3.00711e-06 DD step 17742999 vol min/aver 0.348 load imb.: force 9.5% pme mesh/force 1.120 Step Time 17743000 35486.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41004e+03 2.42828e+04 1.77819e+04 2.17115e+02 3.51918e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61834e+04 -2.42918e+03 -2.59514e+05 5.98087e+02 -1.44951e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56056e+04 -8.93450e+04 5.89247e+05 2.97633e+02 3.30458e+02 Constr. rmsd 3.07175e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17743999 vol min/aver 0.345! load imb.: force 10.8% pme mesh/force 1.117 Step Time 17744000 35488.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58102e+03 2.45575e+04 1.81387e+04 1.46247e+02 3.39464e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58579e+04 -2.31206e+03 -2.59387e+05 6.34866e+02 -1.44388e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53349e+04 -8.90532e+04 5.89311e+05 2.96184e+02 9.73153e+01 Constr. rmsd 2.88545e-06 DD step 17744999 vol min/aver 0.331 load imb.: force 10.8% pme mesh/force 1.107 Step Time 17745000 35490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48375e+03 2.46915e+04 1.78181e+04 1.74088e+02 3.41004e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59529e+04 -2.11396e+03 -2.58516e+05 6.45044e+02 -1.43454e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55553e+04 -8.78988e+04 5.89282e+05 2.97364e+02 1.74891e+02 Constr. rmsd 3.08994e-06 DD step 17745999 vol min/aver 0.327 load imb.: force 12.6% pme mesh/force 1.081 Step Time 17746000 35492.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60220e+03 2.41968e+04 1.79688e+04 2.01919e+02 3.43213e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61896e+04 -1.84241e+03 -2.59532e+05 6.11774e+02 -1.44172e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53384e+04 -8.88332e+04 5.89288e+05 2.96203e+02 1.65472e+02 Constr. rmsd 3.13573e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17746999 vol min/aver 0.319! load imb.: force 8.3% pme mesh/force 1.148 Step Time 17747000 35494.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58102e+03 2.40190e+04 1.78868e+04 2.10100e+02 3.35434e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60467e+04 -1.49555e+03 -2.60124e+05 6.20167e+02 -1.44901e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53527e+04 -8.95485e+04 5.89236e+05 2.96280e+02 3.35206e+02 Constr. rmsd 2.81094e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17747999 vol min/aver 0.338! load imb.: force 11.3% pme mesh/force 1.104 Step Time 17748000 35496.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52520e+03 2.41999e+04 1.78275e+04 2.09179e+02 3.45781e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59216e+04 -2.90489e+03 -2.58792e+05 6.18462e+02 -1.44937e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55158e+04 -8.94215e+04 5.89338e+05 2.97152e+02 -2.55811e+02 Constr. rmsd 3.04897e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17748999 vol min/aver 0.336! load imb.: force 9.6% pme mesh/force 1.131 Step Time 17749000 35498.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58650e+03 2.43994e+04 1.79422e+04 1.67272e+02 3.58604e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59319e+04 -2.43140e+03 -2.58296e+05 6.34190e+02 -1.43480e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62743e+04 -8.72057e+04 5.89371e+05 3.01212e+02 2.54707e+02 Constr. rmsd 2.97960e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17749999 vol min/aver 0.319! load imb.: force 9.6% pme mesh/force 1.105 Step Time 17750000 35500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48425e+03 2.49676e+04 1.80391e+04 1.91693e+02 3.49165e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60171e+04 -2.11138e+03 -2.58551e+05 6.39063e+02 -1.42832e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64418e+04 -8.63897e+04 5.89452e+05 3.02109e+02 2.20677e+02 Constr. rmsd 3.18292e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17750999 vol min/aver 0.317! load imb.: force 9.5% pme mesh/force 1.106 Step Time 17751000 35502.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45096e+03 2.42869e+04 1.78390e+04 2.03162e+02 3.37484e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58151e+04 -2.37180e+03 -2.58617e+05 6.45994e+02 -1.44373e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49687e+04 -8.94039e+04 5.89567e+05 2.94224e+02 7.22244e+01 Constr. rmsd 3.08148e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17751999 vol min/aver 0.324! load imb.: force 8.8% pme mesh/force 1.106 Step Time 17752000 35504.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51629e+03 2.42703e+04 1.78406e+04 1.84283e+02 3.40208e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59002e+04 -2.20462e+03 -2.59079e+05 6.35481e+02 -1.44534e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50531e+04 -8.94808e+04 5.89584e+05 2.94676e+02 1.46733e+02 Constr. rmsd 3.01853e-06 DD step 17752999 vol min/aver 0.327 load imb.: force 11.1% pme mesh/force 1.087 Step Time 17753000 35506.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38213e+03 2.41051e+04 1.80370e+04 1.65658e+02 3.53496e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61277e+04 -2.18445e+03 -2.60057e+05 6.45146e+02 -1.45244e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45466e+04 -9.06971e+04 5.89691e+05 2.91965e+02 1.01782e+02 Constr. rmsd 2.92740e-06 DD step 17753999 vol min/aver 0.330 load imb.: force 11.4% pme mesh/force 1.109 Step Time 17754000 35508.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30717e+03 2.42005e+04 1.78606e+04 1.72783e+02 3.39875e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59842e+04 -2.65747e+03 -2.58713e+05 6.27673e+02 -1.44819e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45502e+04 -9.02684e+04 5.89707e+05 2.91984e+02 3.37739e+02 Constr. rmsd 2.97847e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17754999 vol min/aver 0.360! load imb.: force 11.2% pme mesh/force 1.112 Step Time 17755000 35510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37551e+03 2.46605e+04 1.78826e+04 1.70844e+02 3.36084e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57179e+04 -1.76491e+03 -2.59291e+05 6.16668e+02 -1.44271e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53469e+04 -8.89237e+04 5.89714e+05 2.96248e+02 -1.06997e+02 Constr. rmsd 2.96178e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17755999 vol min/aver 0.350! load imb.: force 12.1% pme mesh/force 1.093 Step Time 17756000 35512.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42109e+03 2.43752e+04 1.78994e+04 1.84621e+02 3.34427e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58861e+04 -2.42254e+03 -2.59638e+05 6.30790e+02 -1.45319e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53338e+04 -8.99848e+04 5.89718e+05 2.96178e+02 -2.22435e+02 Constr. rmsd 3.00792e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17756999 vol min/aver 0.357! load imb.: force 9.1% pme mesh/force 1.114 Step Time 17757000 35514.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61824e+03 2.42746e+04 1.77793e+04 2.11085e+02 3.28227e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60773e+04 -1.84012e+03 -2.60040e+05 6.10932e+02 -1.45027e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52641e+04 -8.97627e+04 5.89699e+05 2.95805e+02 -2.55389e+02 Constr. rmsd 3.02822e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17757999 vol min/aver 0.370! load imb.: force 8.5% pme mesh/force 1.070 Step Time 17758000 35516.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50558e+03 2.46993e+04 1.79955e+04 1.54547e+02 3.41184e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59807e+04 -2.18134e+03 -2.59288e+05 6.51297e+02 -1.44071e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57282e+04 -8.83423e+04 5.89744e+05 2.98289e+02 1.10897e+02 Constr. rmsd 3.08039e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17758999 vol min/aver 0.357! load imb.: force 13.4% pme mesh/force 1.088 Step Time 17759000 35518.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52026e+03 2.46265e+04 1.79650e+04 2.09110e+02 3.31130e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60348e+04 -2.15159e+03 -2.59360e+05 6.61971e+02 -1.44182e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61136e+04 -8.80689e+04 5.89791e+05 3.00352e+02 -1.25398e+02 Constr. rmsd 3.13350e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17759999 vol min/aver 0.367! load imb.: force 11.1% pme mesh/force 1.089 Step Time 17760000 35520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54853e+03 2.43959e+04 1.77947e+04 1.76301e+02 3.47117e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60136e+04 -2.09889e+03 -2.59079e+05 6.24169e+02 -1.44153e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58032e+04 -8.83501e+04 5.89842e+05 2.98691e+02 3.95279e+02 Constr. rmsd 3.13386e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17760999 vol min/aver 0.367! load imb.: force 8.8% pme mesh/force 1.136 Step Time 17761000 35522.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36852e+03 2.47148e+04 1.80049e+04 1.88594e+02 3.34884e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60062e+04 -2.77544e+03 -2.58710e+05 6.19326e+02 -1.44234e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59291e+04 -8.83051e+04 5.89865e+05 2.99364e+02 -2.62456e+02 Constr. rmsd 3.05795e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17761999 vol min/aver 0.363! load imb.: force 11.6% pme mesh/force 1.105 Step Time 17762000 35524.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50795e+03 2.45338e+04 1.77864e+04 1.75493e+02 3.36595e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60601e+04 -1.70292e+03 -2.60582e+05 5.88634e+02 -1.45267e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50899e+04 -9.01768e+04 5.90095e+05 2.94873e+02 4.78341e+02 Constr. rmsd 2.92151e-06 DD step 17762999 vol min/aver 0.359 load imb.: force 11.1% pme mesh/force 1.069 Step Time 17763000 35526.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44237e+03 2.44448e+04 1.79374e+04 1.57640e+02 3.43837e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61430e+04 -2.45771e+03 -2.58978e+05 6.16841e+02 -1.44255e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56991e+04 -8.85564e+04 5.90037e+05 2.98133e+02 -2.72571e+02 Constr. rmsd 2.98908e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17763999 vol min/aver 0.376! load imb.: force 9.7% pme mesh/force 1.106 Step Time 17764000 35528.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32981e+03 2.42417e+04 1.77340e+04 1.97652e+02 3.36639e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59916e+04 -1.84677e+03 -2.60021e+05 6.23067e+02 -1.45383e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55546e+04 -8.98285e+04 5.90112e+05 2.97360e+02 1.13541e+02 Constr. rmsd 3.01022e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17764999 vol min/aver 0.374! load imb.: force 20.5% pme mesh/force 1.020 Step Time 17765000 35530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39998e+03 2.41706e+04 1.78801e+04 1.75097e+02 3.42765e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61300e+04 -2.34797e+03 -2.59575e+05 5.88684e+02 -1.45151e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52149e+04 -8.99358e+04 5.90131e+05 2.95542e+02 3.05661e+02 Constr. rmsd 3.02531e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 17765999 vol min/aver 0.354! load imb.: force 7.7% pme mesh/force 1.094 Step Time 17766000 35532.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46368e+03 2.44011e+04 1.79653e+04 2.16282e+02 3.43812e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62764e+04 -2.03810e+03 -2.60253e+05 5.92875e+02 -1.44937e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50317e+04 -8.99058e+04 5.90117e+05 2.94561e+02 2.13685e+02 Constr. rmsd 2.83418e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17766999 vol min/aver 0.364! load imb.: force 9.7% pme mesh/force 1.114 Step Time 17767000 35534.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35687e+03 2.43978e+04 1.78543e+04 1.70721e+02 3.44782e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61086e+04 -2.02361e+03 -2.60063e+05 6.04125e+02 -1.45147e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52608e+04 -8.98859e+04 5.90179e+05 2.95788e+02 6.09365e+02 Constr. rmsd 3.09174e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17767999 vol min/aver 0.351! load imb.: force 9.0% pme mesh/force 1.113 Step Time 17768000 35536.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60306e+03 2.42117e+04 1.77297e+04 2.27254e+02 3.47227e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60798e+04 -2.43796e+03 -2.59590e+05 6.24679e+02 -1.45080e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52343e+04 -8.98455e+04 5.90222e+05 2.95646e+02 9.61348e+01 Constr. rmsd 2.99128e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17768999 vol min/aver 0.328! load imb.: force 10.4% pme mesh/force 1.117 Step Time 17769000 35538.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44802e+03 2.45904e+04 1.76871e+04 1.98524e+02 3.33021e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59664e+04 -2.30803e+03 -2.59627e+05 6.07413e+02 -1.45107e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53692e+04 -8.97381e+04 5.90270e+05 2.96368e+02 5.21505e+02 Constr. rmsd 2.91997e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17769999 vol min/aver 0.331! load imb.: force 10.2% pme mesh/force 1.114 Step Time 17770000 35540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45509e+03 2.45521e+04 1.79635e+04 1.60315e+02 3.40752e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60115e+04 -3.02152e+03 -2.58813e+05 6.04386e+02 -1.44680e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52088e+04 -8.94710e+04 5.90299e+05 2.95509e+02 -3.34328e+02 Constr. rmsd 2.95769e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17770999 vol min/aver 0.309! load imb.: force 10.0% pme mesh/force 1.097 Step Time 17771000 35542.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42819e+03 2.40262e+04 1.79810e+04 2.30534e+02 3.46923e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63022e+04 -1.93911e+03 -2.60585e+05 6.02746e+02 -1.45484e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47778e+04 -9.07065e+04 5.90196e+05 2.93202e+02 5.12072e+02 Constr. rmsd 2.90478e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17771999 vol min/aver 0.312! load imb.: force 9.1% pme mesh/force 1.132 Step Time 17772000 35544.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46531e+03 2.43133e+04 1.78204e+04 1.76380e+02 3.35405e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60708e+04 -2.38369e+03 -2.58589e+05 6.46021e+02 -1.44126e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50419e+04 -8.90842e+04 5.90194e+05 2.94616e+02 -2.29844e+02 Constr. rmsd 3.03634e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17772999 vol min/aver 0.339! load imb.: force 10.0% pme mesh/force 1.079 Step Time 17773000 35546.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42779e+03 2.42315e+04 1.78382e+04 2.25534e+02 3.40052e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60707e+04 -1.94530e+03 -2.59545e+05 6.08903e+02 -1.44687e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52395e+04 -8.94475e+04 5.90196e+05 2.95673e+02 -6.95250e+01 Constr. rmsd 3.07445e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 17773999 vol min/aver 0.333! load imb.: force 8.9% pme mesh/force 1.109 Step Time 17774000 35548.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44833e+03 2.41963e+04 1.77057e+04 1.62932e+02 3.37090e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58849e+04 -2.25652e+03 -2.59524e+05 5.98619e+02 -1.45412e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48897e+04 -9.05225e+04 5.90158e+05 2.93801e+02 2.24191e+02 Constr. rmsd 3.00116e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17774999 vol min/aver 0.334! load imb.: force 10.9% pme mesh/force 1.098 Step Time 17775000 35550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62022e+03 2.46587e+04 1.78657e+04 1.89730e+02 3.36711e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59272e+04 -2.38971e+03 -2.59419e+05 6.05517e+02 -1.44574e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47984e+04 -8.97758e+04 5.90164e+05 2.93312e+02 -4.09700e+02 Constr. rmsd 3.00016e-06 DD step 17775999 vol min/aver 0.348 load imb.: force 9.9% pme mesh/force 1.132 Step Time 17776000 35552.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53636e+03 2.41786e+04 1.77021e+04 1.92414e+02 3.31276e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62451e+04 -2.07075e+03 -2.59722e+05 6.42082e+02 -1.44983e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51008e+04 -8.98821e+04 5.90223e+05 2.94931e+02 -3.93429e+02 Constr. rmsd 2.93689e-06 DD step 17776999 vol min/aver 0.344 load imb.: force 9.4% pme mesh/force 1.115 Step Time 17777000 35554.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42960e+03 2.44158e+04 1.78552e+04 1.47781e+02 3.44773e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62327e+04 -2.43521e+03 -2.58541e+05 6.67347e+02 -1.43780e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50496e+04 -8.87302e+04 5.90230e+05 2.94657e+02 -2.37081e+02 Constr. rmsd 2.97899e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17777999 vol min/aver 0.357! load imb.: force 13.8% pme mesh/force 1.077 Step Time 17778000 35556.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41996e+03 2.42501e+04 1.78530e+04 1.77398e+02 3.42120e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62810e+04 -2.30031e+03 -2.59079e+05 6.01346e+02 -1.44375e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50642e+04 -8.93108e+04 5.90257e+05 2.94735e+02 -3.25918e+02 Constr. rmsd 3.10165e-06 DD step 17778999 vol min/aver 0.355 load imb.: force 10.7% pme mesh/force 1.060 Step Time 17779000 35558.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49986e+03 2.43920e+04 1.77495e+04 1.98769e+02 3.43403e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63578e+04 -2.86679e+03 -2.58893e+05 6.12030e+02 -1.44515e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43986e+04 -9.01169e+04 5.90501e+05 2.91172e+02 -4.48654e+02 Constr. rmsd 2.95131e-06 DD step 17779999 vol min/aver 0.334 load imb.: force 10.1% pme mesh/force 1.088 Step Time 17780000 35560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48433e+03 2.42280e+04 1.77893e+04 2.04480e+02 3.39797e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60733e+04 -2.29171e+03 -2.60228e+05 6.38232e+02 -1.45704e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47386e+04 -9.09650e+04 5.90646e+05 2.92993e+02 1.89347e+02 Constr. rmsd 2.87760e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17780999 vol min/aver 0.325! load imb.: force 11.6% pme mesh/force 1.070 Step Time 17781000 35562.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42923e+03 2.42278e+04 1.77710e+04 1.79793e+02 3.39521e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61165e+04 -1.99666e+03 -2.60704e+05 6.40299e+02 -1.45941e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45633e+04 -9.13775e+04 5.90644e+05 2.92054e+02 1.55176e+02 Constr. rmsd 2.85387e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17781999 vol min/aver 0.312! load imb.: force 11.9% pme mesh/force 1.061 Step Time 17782000 35564.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40517e+03 2.41397e+04 1.79194e+04 1.99694e+02 3.51761e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62975e+04 -2.67691e+03 -2.59603e+05 5.97901e+02 -1.45202e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51939e+04 -9.00085e+04 5.90767e+05 2.95430e+02 -6.50005e+01 Constr. rmsd 2.98916e-06 DD step 17782999 vol min/aver 0.302 load imb.: force 10.1% pme mesh/force 1.092 Step Time 17783000 35566.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46206e+03 2.41503e+04 1.80944e+04 1.49905e+02 3.49030e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62796e+04 -2.16061e+03 -2.59782e+05 6.48663e+02 -1.44668e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46732e+04 -8.99944e+04 5.90633e+05 2.92642e+02 2.76537e+02 Constr. rmsd 2.90854e-06 DD step 17783999 vol min/aver 0.284 load imb.: force 13.5% pme mesh/force 1.119 Step Time 17784000 35568.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61282e+03 2.41201e+04 1.79870e+04 1.96909e+02 3.50221e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61713e+04 -1.72887e+03 -2.59771e+05 6.15935e+02 -1.44294e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50105e+04 -8.92834e+04 5.90398e+05 2.94448e+02 -1.56982e+02 Constr. rmsd 3.04148e-06 DD step 17784999 vol min/aver 0.286 load imb.: force 10.2% pme mesh/force 1.145 Step Time 17785000 35570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48806e+03 2.42329e+04 1.78841e+04 1.95514e+02 3.49799e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61954e+04 -1.85251e+03 -2.59215e+05 6.45663e+02 -1.43928e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49947e+04 -8.89330e+04 5.90479e+05 2.94363e+02 2.98356e+01 Constr. rmsd 3.05601e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17785999 vol min/aver 0.281! load imb.: force 11.3% pme mesh/force 1.112 Step Time 17786000 35572.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42938e+03 2.43023e+04 1.79136e+04 1.62515e+02 3.47805e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60284e+04 -1.95862e+03 -2.58856e+05 6.66551e+02 -1.43834e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56343e+04 -8.81995e+04 5.90583e+05 2.97787e+02 1.55742e+02 Constr. rmsd 3.16468e-06 DD step 17786999 vol min/aver 0.284 load imb.: force 9.7% pme mesh/force 1.096 Step Time 17787000 35574.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46682e+03 2.45068e+04 1.78977e+04 2.13174e+02 3.51278e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62577e+04 -2.14225e+03 -2.59149e+05 6.13038e+02 -1.43824e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55204e+04 -8.83032e+04 5.90622e+05 2.97177e+02 1.11328e+02 Constr. rmsd 3.06511e-06 DD step 17787999 vol min/aver 0.318 load imb.: force 11.3% pme mesh/force 1.080 Step Time 17788000 35576.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50704e+03 2.45013e+04 1.79271e+04 2.30823e+02 3.27066e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61451e+04 -2.69041e+03 -2.58514e+05 6.29291e+02 -1.43993e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54546e+04 -8.85384e+04 5.90746e+05 2.96825e+02 -4.76823e+02 Constr. rmsd 3.09822e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17788999 vol min/aver 0.325! load imb.: force 11.0% pme mesh/force 1.086 Step Time 17789000 35578.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39217e+03 2.46201e+04 1.78942e+04 2.34466e+02 3.38244e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61140e+04 -2.72156e+03 -2.58080e+05 6.08112e+02 -1.43556e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49802e+04 -8.85757e+04 5.90754e+05 2.94286e+02 -2.71963e+02 Constr. rmsd 3.08493e-06 DD step 17789999 vol min/aver 0.311 load imb.: force 10.9% pme mesh/force 1.134 Step Time 17790000 35580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66937e+03 2.42893e+04 1.78949e+04 2.29067e+02 3.47422e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61171e+04 -1.95918e+03 -2.59441e+05 6.92625e+02 -1.44033e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52792e+04 -8.87539e+04 5.90772e+05 2.95886e+02 -4.25757e+02 Constr. rmsd 3.04425e-06 DD step 17790999 vol min/aver 0.334 load imb.: force 9.7% pme mesh/force 1.113 Step Time 17791000 35582.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38103e+03 2.44484e+04 1.79052e+04 1.90545e+02 3.41105e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60918e+04 -1.96509e+03 -2.59514e+05 6.36852e+02 -1.44414e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53208e+04 -8.90932e+04 5.90803e+05 2.96109e+02 5.95349e+01 Constr. rmsd 3.00327e-06 DD step 17791999 vol min/aver 0.348 load imb.: force 9.3% pme mesh/force 1.120 Step Time 17792000 35584.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31061e+03 2.39770e+04 1.78876e+04 1.61018e+02 3.47906e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60880e+04 -2.39828e+03 -2.59354e+05 6.32396e+02 -1.45216e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49931e+04 -9.02232e+04 5.90859e+05 2.94354e+02 -5.94075e+01 Constr. rmsd 2.98641e-06 DD step 17792999 vol min/aver 0.327 load imb.: force 11.1% pme mesh/force 1.095 Step Time 17793000 35586.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57912e+03 2.38758e+04 1.80483e+04 1.85853e+02 3.43814e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62294e+04 -2.51247e+03 -2.58680e+05 6.49330e+02 -1.44186e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50757e+04 -8.91105e+04 5.90942e+05 2.94797e+02 -5.59641e+02 Constr. rmsd 2.98627e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 17793999 vol min/aver 0.321! load imb.: force 8.8% pme mesh/force 1.089 Step Time 17794000 35588.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56661e+03 2.42521e+04 1.80970e+04 2.08073e+02 3.42718e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59892e+04 -2.10733e+03 -2.59724e+05 6.20311e+02 -1.44671e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53580e+04 -8.93133e+04 5.91024e+05 2.96308e+02 2.89209e+01 Constr. rmsd 3.08918e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17794999 vol min/aver 0.327! load imb.: force 8.7% pme mesh/force 1.121 Step Time 17795000 35590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55255e+03 2.44308e+04 1.77587e+04 1.74684e+02 3.47101e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59534e+04 -2.87774e+03 -2.58867e+05 6.41247e+02 -1.44763e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49853e+04 -8.97775e+04 5.91097e+05 2.94313e+02 -1.21805e+02 Constr. rmsd 2.92890e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17795999 vol min/aver 0.329! load imb.: force 9.3% pme mesh/force 1.091 Step Time 17796000 35592.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61370e+03 2.43697e+04 1.79883e+04 1.76768e+02 3.43017e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61785e+04 -2.11042e+03 -2.59200e+05 6.60154e+02 -1.43893e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50884e+04 -8.88050e+04 5.91123e+05 2.94865e+02 7.40972e+01 Constr. rmsd 3.08805e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17796999 vol min/aver 0.331! load imb.: force 13.6% pme mesh/force 1.124 Step Time 17797000 35594.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40777e+03 2.44701e+04 1.78955e+04 1.51543e+02 3.50114e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60692e+04 -2.54467e+03 -2.58459e+05 6.99828e+02 -1.43808e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49619e+04 -8.88462e+04 5.90964e+05 2.94188e+02 1.24410e+02 Constr. rmsd 2.98412e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 17797999 vol min/aver 0.344! load imb.: force 10.4% pme mesh/force 1.082 Step Time 17798000 35596.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44911e+03 2.46038e+04 1.79332e+04 1.76565e+02 3.45269e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59709e+04 -2.07557e+03 -2.59380e+05 6.37267e+02 -1.44232e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55035e+04 -8.87288e+04 5.91042e+05 2.97087e+02 -4.68898e+01 Constr. rmsd 3.00920e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17798999 vol min/aver 0.340! load imb.: force 10.8% pme mesh/force 1.110 Step Time 17799000 35598.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38820e+03 2.43534e+04 1.80541e+04 1.52434e+02 3.44643e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58786e+04 -2.05390e+03 -2.59620e+05 6.44245e+02 -1.44756e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51316e+04 -8.96247e+04 5.91062e+05 2.95096e+02 -1.51833e+02 Constr. rmsd 2.98423e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 17799999 vol min/aver 0.341! load imb.: force 9.6% pme mesh/force 1.065 Step Time 17800000 35600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31300e+03 2.42479e+04 1.80914e+04 1.94379e+02 3.37685e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57699e+04 -1.07252e+03 -2.60147e+05 6.33123e+02 -1.44593e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50054e+04 -8.95876e+04 5.91172e+05 2.94421e+02 5.03673e+01 Constr. rmsd 2.93118e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17800999 vol min/aver 0.334! load imb.: force 8.2% pme mesh/force 1.112 Step Time 17801000 35602.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43842e+03 2.42609e+04 1.79970e+04 1.20318e+02 3.51030e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58648e+04 -1.73309e+03 -2.59882e+05 6.62423e+02 -1.44761e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54842e+04 -8.92772e+04 5.91210e+05 2.96983e+02 3.41763e+02 Constr. rmsd 3.04305e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17801999 vol min/aver 0.311! load imb.: force 9.0% pme mesh/force 1.094 Step Time 17802000 35604.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48202e+03 2.45555e+04 1.78498e+04 2.14081e+02 3.38913e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58946e+04 -2.62488e+03 -2.58348e+05 6.62696e+02 -1.43925e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52503e+04 -8.86748e+04 5.91294e+05 2.95732e+02 -3.94538e+02 Constr. rmsd 2.88691e-06 DD step 17802999 vol min/aver 0.311 load imb.: force 11.5% pme mesh/force 1.104 Step Time 17803000 35606.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40136e+03 2.46146e+04 1.78959e+04 1.53227e+02 3.43856e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60103e+04 -2.18888e+03 -2.59072e+05 6.17349e+02 -1.44129e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51965e+04 -8.89328e+04 5.91356e+05 2.95443e+02 4.90792e+02 Constr. rmsd 3.07990e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17803999 vol min/aver 0.316! load imb.: force 12.7% pme mesh/force 1.068 Step Time 17804000 35608.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34679e+03 2.43628e+04 1.78691e+04 1.98985e+02 3.40075e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61186e+04 -1.89917e+03 -2.60583e+05 6.47685e+02 -1.45537e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54661e+04 -9.00709e+04 5.91480e+05 2.96886e+02 1.80829e+02 Constr. rmsd 3.01298e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 17804999 vol min/aver 0.297! load imb.: force 10.6% pme mesh/force 1.081 Step Time 17805000 35610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52724e+03 2.46669e+04 1.79223e+04 1.98537e+02 3.39124e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57861e+04 -2.59910e+03 -2.58528e+05 6.19926e+02 -1.44015e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55368e+04 -8.84780e+04 5.91436e+05 2.97265e+02 5.19950e+01 Constr. rmsd 2.91198e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 17805999 vol min/aver 0.283! load imb.: force 10.6% pme mesh/force 1.066 Step Time 17806000 35612.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28147e+03 2.41713e+04 1.79346e+04 2.16364e+02 3.56677e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62758e+04 -2.40591e+03 -2.59417e+05 6.34310e+02 -1.44742e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56145e+04 -8.91276e+04 5.91351e+05 2.97681e+02 7.38523e+02 Constr. rmsd 2.97163e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17806999 vol min/aver 0.301! load imb.: force 9.6% pme mesh/force 1.060 Step Time 17807000 35614.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48277e+03 2.48014e+04 1.79147e+04 1.80049e+02 3.26012e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59869e+04 -2.32272e+03 -2.58439e+05 6.22611e+02 -1.43513e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47246e+04 -8.87887e+04 5.91341e+05 2.92918e+02 -2.78115e+02 Constr. rmsd 3.02949e-06 DD step 17807999 vol min/aver 0.316 load imb.: force 14.5% pme mesh/force 1.041 Step Time 17808000 35616.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43596e+03 2.48692e+04 1.79855e+04 1.98199e+02 3.35049e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61072e+04 -2.00966e+03 -2.59151e+05 6.14181e+02 -1.43600e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58559e+04 -8.77439e+04 5.91562e+05 2.98973e+02 6.70031e+02 Constr. rmsd 3.03461e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 17808999 vol min/aver 0.320! load imb.: force 8.9% pme mesh/force 1.064 Step Time 17809000 35618.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44280e+03 2.43848e+04 1.79248e+04 1.51566e+02 3.53628e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63054e+04 -2.70978e+03 -2.58609e+05 6.03177e+02 -1.43970e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53494e+04 -8.86210e+04 5.91736e+05 2.96262e+02 1.29430e+02 Constr. rmsd 2.86995e-06 DD step 17809999 vol min/aver 0.305 load imb.: force 11.3% pme mesh/force 1.064 Step Time 17810000 35620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54479e+03 2.43510e+04 1.78691e+04 1.88989e+02 3.31923e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60087e+04 -2.66893e+03 -2.59134e+05 6.04811e+02 -1.44916e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47697e+04 -9.01462e+04 5.91772e+05 2.93159e+02 -4.20496e+02 Constr. rmsd 2.98922e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17810999 vol min/aver 0.311! load imb.: force 10.9% pme mesh/force 1.080 Step Time 17811000 35622.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66692e+03 2.46298e+04 1.78327e+04 2.02953e+02 3.21605e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57815e+04 -2.36731e+03 -2.59243e+05 6.50871e+02 -1.44630e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46847e+04 -8.99453e+04 5.91793e+05 2.92704e+02 -3.17927e+02 Constr. rmsd 3.02881e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 17811999 vol min/aver 0.294! load imb.: force 9.8% pme mesh/force 1.107 Step Time 17812000 35624.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54751e+03 2.44691e+04 1.79827e+04 2.44058e+02 3.43917e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58235e+04 -3.01924e+03 -2.58256e+05 6.11423e+02 -1.44158e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59035e+04 -8.82546e+04 5.91826e+05 2.99228e+02 -1.41774e+02 Constr. rmsd 3.17529e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17812999 vol min/aver 0.290! load imb.: force 10.2% pme mesh/force 1.057 Step Time 17813000 35626.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40536e+03 2.47177e+04 1.80238e+04 1.69208e+02 3.25534e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57229e+04 -1.92507e+03 -2.59199e+05 6.23086e+02 -1.44206e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54709e+04 -8.87354e+04 5.91726e+05 2.96912e+02 -2.77668e+01 Constr. rmsd 3.01657e-06 DD step 17813999 vol min/aver 0.295 load imb.: force 10.2% pme mesh/force 1.071 Step Time 17814000 35628.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61676e+03 2.51298e+04 1.77955e+04 1.54733e+02 3.44027e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61923e+04 -1.92961e+03 -2.58962e+05 6.39225e+02 -1.42923e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49272e+04 -8.79963e+04 5.91697e+05 2.94002e+02 1.34179e+02 Constr. rmsd 3.04682e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17814999 vol min/aver 0.311! load imb.: force 9.6% pme mesh/force 1.072 Step Time 17815000 35630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61224e+03 2.44985e+04 1.79919e+04 2.38211e+02 3.33885e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56429e+04 -1.83074e+03 -2.59045e+05 6.13807e+02 -1.43939e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58441e+04 -8.80950e+04 5.91724e+05 2.98909e+02 5.15012e+02 Constr. rmsd 3.02454e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17815999 vol min/aver 0.295! load imb.: force 10.8% pme mesh/force 1.109 Step Time 17816000 35632.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52815e+03 2.43337e+04 1.79229e+04 1.88774e+02 3.47650e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58447e+04 -1.21257e+03 -2.60011e+05 5.88845e+02 -1.44340e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56225e+04 -8.87174e+04 5.91760e+05 2.97723e+02 2.90929e+01 Constr. rmsd 3.00020e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 17816999 vol min/aver 0.331! load imb.: force 12.8% pme mesh/force 1.098 Step Time 17817000 35634.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44890e+03 2.45530e+04 1.78371e+04 1.73567e+02 3.44417e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57122e+04 -2.18587e+03 -2.58157e+05 6.50841e+02 -1.43523e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54006e+04 -8.81227e+04 5.91691e+05 2.96536e+02 1.52072e+01 Constr. rmsd 2.88627e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 17817999 vol min/aver 0.322! load imb.: force 10.5% pme mesh/force 1.058 Step Time 17818000 35636.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52089e+03 2.46275e+04 1.80930e+04 1.93524e+02 3.41491e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56414e+04 -2.80840e+03 -2.57577e+05 6.25224e+02 -1.43269e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.66837e+04 -8.65852e+04 5.91556e+05 3.03404e+02 -6.41962e+02 Constr. rmsd 3.14765e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17818999 vol min/aver 0.298! load imb.: force 20.3% pme mesh/force 1.014 Step Time 17819000 35638.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.83092e+03 2.43718e+04 1.78131e+04 1.74148e+02 3.37872e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56203e+04 -2.01454e+03 -2.57556e+05 6.70892e+02 -1.42711e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54601e+04 -8.72505e+04 5.91544e+05 2.96854e+02 -3.41139e+02 Constr. rmsd 3.02437e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17819999 vol min/aver 0.294! load imb.: force 10.4% pme mesh/force 1.095 Step Time 17820000 35640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38697e+03 2.43378e+04 1.78955e+04 1.80805e+02 3.40728e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59395e+04 -1.23277e+03 -2.58780e+05 6.09122e+02 -1.43256e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.65601e+04 -8.66960e+04 5.91632e+05 3.02742e+02 4.42969e+02 Constr. rmsd 3.14064e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17820999 vol min/aver 0.302! load imb.: force 11.6% pme mesh/force 1.111 Step Time 17821000 35642.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50435e+03 2.41888e+04 1.78774e+04 1.90293e+02 3.38994e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59558e+04 -2.19749e+03 -2.58740e+05 5.75114e+02 -1.44255e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58339e+04 -8.84215e+04 5.91677e+05 2.98855e+02 -4.82466e+02 Constr. rmsd 3.08023e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 17821999 vol min/aver 0.313! load imb.: force 11.9% pme mesh/force 1.126 Step Time 17822000 35644.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64522e+03 2.46135e+04 1.76631e+04 1.93374e+02 3.47106e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61089e+04 -2.19457e+03 -2.58675e+05 6.14971e+02 -1.43559e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52090e+04 -8.83505e+04 5.91672e+05 2.95510e+02 -1.66069e+02 Constr. rmsd 3.08914e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17822999 vol min/aver 0.329! load imb.: force 9.1% pme mesh/force 1.109 Step Time 17823000 35646.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57796e+03 2.44145e+04 1.78737e+04 1.74209e+02 3.29645e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56492e+04 -2.49972e+03 -2.58410e+05 5.92600e+02 -1.44331e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53950e+04 -8.89358e+04 5.91821e+05 2.96506e+02 -4.54962e+02 Constr. rmsd 3.05869e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17823999 vol min/aver 0.316! load imb.: force 13.0% pme mesh/force 1.068 Step Time 17824000 35648.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54402e+03 2.41391e+04 1.78937e+04 1.77546e+02 3.37273e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58591e+04 -2.14560e+03 -2.58716e+05 5.80666e+02 -1.44294e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51248e+04 -8.91696e+04 5.92023e+05 2.95059e+02 -1.42842e+02 Constr. rmsd 3.05944e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17824999 vol min/aver 0.296! load imb.: force 10.7% pme mesh/force 1.079 Step Time 17825000 35650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55398e+03 2.41706e+04 1.80352e+04 1.74462e+02 3.38435e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57348e+04 -2.03397e+03 -2.59064e+05 6.08921e+02 -1.44435e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53681e+04 -8.90671e+04 5.92189e+05 2.96362e+02 -9.99807e+01 Constr. rmsd 2.91925e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17825999 vol min/aver 0.295! load imb.: force 10.6% pme mesh/force 1.089 Step Time 17826000 35652.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44168e+03 2.46072e+04 1.78743e+04 1.65122e+02 3.33003e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56293e+04 -2.42075e+03 -2.59001e+05 5.99199e+02 -1.44775e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49701e+04 -8.98049e+04 5.92173e+05 2.94231e+02 -2.06094e+02 Constr. rmsd 2.95042e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17826999 vol min/aver 0.297! load imb.: force 10.2% pme mesh/force 1.075 Step Time 17827000 35654.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23497e+03 2.47374e+04 1.80224e+04 2.04922e+02 3.47963e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55663e+04 -2.76010e+03 -2.58468e+05 6.42763e+02 -1.44340e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49130e+04 -8.94267e+04 5.92252e+05 2.93926e+02 3.62778e+02 Constr. rmsd 2.94622e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17827999 vol min/aver 0.295! load imb.: force 9.2% pme mesh/force 1.060 Step Time 17828000 35656.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65809e+03 2.40902e+04 1.78791e+04 2.01822e+02 3.34171e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57756e+04 -2.70974e+03 -2.58638e+05 5.69812e+02 -1.44832e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53825e+04 -8.94491e+04 5.92081e+05 2.96439e+02 -2.12177e+02 Constr. rmsd 2.97413e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 17828999 vol min/aver 0.315! load imb.: force 9.3% pme mesh/force 1.131 Step Time 17829000 35658.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43037e+03 2.44149e+04 1.75625e+04 1.75875e+02 3.39939e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57707e+04 -1.46482e+03 -2.59507e+05 6.01902e+02 -1.44616e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48973e+04 -8.97189e+04 5.92130e+05 2.93842e+02 1.50937e+02 Constr. rmsd 3.06715e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17829999 vol min/aver 0.310! load imb.: force 9.5% pme mesh/force 1.067 Step Time 17830000 35660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44268e+03 2.41240e+04 1.80122e+04 1.83097e+02 3.47570e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58967e+04 -2.44540e+03 -2.58827e+05 6.06912e+02 -1.44531e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48382e+04 -8.96925e+04 5.92222e+05 2.93526e+02 -7.91372e+01 Constr. rmsd 2.98932e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17830999 vol min/aver 0.314! load imb.: force 14.0% pme mesh/force 1.085 Step Time 17831000 35662.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54952e+03 2.44096e+04 1.81201e+04 2.18137e+02 3.47024e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57145e+04 -1.86924e+03 -2.59172e+05 6.63707e+02 -1.43895e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47185e+04 -8.91769e+04 5.92275e+05 2.92885e+02 2.50899e+02 Constr. rmsd 2.89151e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17831999 vol min/aver 0.318! load imb.: force 14.0% pme mesh/force 1.103 Step Time 17832000 35664.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24177e+03 2.43619e+04 1.78535e+04 1.62551e+02 3.43289e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56341e+04 -1.92012e+03 -2.58378e+05 6.28626e+02 -1.43982e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54159e+04 -8.85664e+04 5.92169e+05 2.96618e+02 4.84600e+01 Constr. rmsd 3.01389e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 17832999 vol min/aver 0.331! load imb.: force 13.2% pme mesh/force 1.097 Step Time 17833000 35666.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50699e+03 2.44462e+04 1.80017e+04 2.02038e+02 3.59897e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59655e+04 -1.91369e+03 -2.58194e+05 6.02277e+02 -1.42784e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56372e+04 -8.71465e+04 5.92253e+05 2.97802e+02 3.22825e+02 Constr. rmsd 3.04872e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 17833999 vol min/aver 0.372! load imb.: force 9.1% pme mesh/force 1.098 Step Time 17834000 35668.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38645e+03 2.47843e+04 1.78814e+04 1.92013e+02 3.40692e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57374e+04 -1.89587e+03 -2.58701e+05 6.39298e+02 -1.43569e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44491e+04 -8.91204e+04 5.92373e+05 2.91443e+02 1.36577e+02 Constr. rmsd 2.96436e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 17834999 vol min/aver 0.360! load imb.: force 13.0% pme mesh/force 1.081 Step Time 17835000 35670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52380e+03 2.46565e+04 1.79844e+04 1.56706e+02 3.38863e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55762e+04 -1.31270e+03 -2.59782e+05 6.23267e+02 -1.44186e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49912e+04 -8.91944e+04 5.92484e+05 2.94344e+02 -1.11268e+02 Constr. rmsd 2.97814e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17835999 vol min/aver 0.374! load imb.: force 13.3% pme mesh/force 1.072 Step Time 17836000 35672.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68201e+03 2.46112e+04 1.79757e+04 1.79885e+02 3.40409e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57536e+04 -2.65197e+03 -2.58326e+05 6.46717e+02 -1.43725e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52752e+04 -8.84498e+04 5.92499e+05 2.95865e+02 -5.67436e+02 Constr. rmsd 3.07058e-06 DD step 17836999 vol min/aver 0.362 load imb.: force 9.9% pme mesh/force 1.100 Step Time 17837000 35674.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37591e+03 2.43183e+04 1.78907e+04 1.90342e+02 3.35196e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58051e+04 -2.17103e+03 -2.58778e+05 6.18217e+02 -1.44398e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49624e+04 -8.94361e+04 5.92605e+05 2.94190e+02 4.92926e+02 Constr. rmsd 2.93718e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17837999 vol min/aver 0.371! load imb.: force 11.9% pme mesh/force 1.093 Step Time 17838000 35676.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46589e+03 2.43478e+04 1.79823e+04 2.06328e+02 3.47758e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59096e+04 -2.27221e+03 -2.58951e+05 6.34884e+02 -1.44199e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43475e+04 -8.98513e+04 5.92752e+05 2.90899e+02 2.76871e+01 Constr. rmsd 2.88851e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17838999 vol min/aver 0.359! load imb.: force 9.7% pme mesh/force 1.089 Step Time 17839000 35678.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55631e+03 2.46310e+04 1.81208e+04 2.01350e+02 3.54875e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59094e+04 -2.30622e+03 -2.58919e+05 6.10887e+02 -1.43647e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42609e+04 -8.93859e+04 5.92756e+05 2.90436e+02 3.41505e+02 Constr. rmsd 3.01292e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 17839999 vol min/aver 0.371! load imb.: force 15.5% pme mesh/force 1.086 Step Time 17840000 35680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47537e+03 2.42092e+04 1.79306e+04 2.21218e+02 3.37667e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61415e+04 -2.34615e+03 -2.59850e+05 6.57316e+02 -1.45184e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51978e+04 -8.99860e+04 5.92759e+05 2.95450e+02 -2.59957e+02 Constr. rmsd 3.04345e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17840999 vol min/aver 0.338! load imb.: force 11.5% pme mesh/force 1.088 Step Time 17841000 35682.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40905e+03 2.42722e+04 1.79297e+04 1.90801e+02 3.45661e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60166e+04 -2.49739e+03 -2.59731e+05 6.62822e+02 -1.45290e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58841e+04 -8.94063e+04 5.92838e+05 2.99124e+02 -6.75551e+01 Constr. rmsd 2.94176e-06 DD step 17841999 vol min/aver 0.362 load imb.: force 10.7% pme mesh/force 1.106 Step Time 17842000 35684.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52952e+03 2.42219e+04 1.80668e+04 1.70236e+02 3.38828e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62816e+04 -2.04613e+03 -2.59580e+05 6.42241e+02 -1.44326e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52728e+04 -8.90532e+04 5.92704e+05 2.95852e+02 -9.20194e+01 Constr. rmsd 2.96056e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 17842999 vol min/aver 0.376! load imb.: force 9.0% pme mesh/force 1.106 Step Time 17843000 35686.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39717e+03 2.45979e+04 1.80230e+04 1.70700e+02 3.37229e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60690e+04 -1.81109e+03 -2.59327e+05 6.22460e+02 -1.43886e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52122e+04 -8.86736e+04 5.92705e+05 2.95527e+02 7.53536e+01 Constr. rmsd 2.85105e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17843999 vol min/aver 0.361! load imb.: force 10.9% pme mesh/force 1.112 Step Time 17844000 35688.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37403e+03 2.44772e+04 1.79363e+04 1.63485e+02 3.41783e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61100e+04 -2.64151e+03 -2.58564e+05 6.60303e+02 -1.44067e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54362e+04 -8.86306e+04 5.92690e+05 2.96726e+02 -4.13378e+02 Constr. rmsd 3.10861e-06 DD step 17844999 vol min/aver 0.365 load imb.: force 10.2% pme mesh/force 1.095 Step Time 17845000 35690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30342e+03 2.43862e+04 1.79700e+04 2.17816e+02 3.41832e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60627e+04 -1.93820e+03 -2.59456e+05 6.40023e+02 -1.44396e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51682e+04 -8.92277e+04 5.92921e+05 2.95292e+02 3.79036e+01 Constr. rmsd 2.89735e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 17845999 vol min/aver 0.358! load imb.: force 8.3% pme mesh/force 1.134 Step Time 17846000 35692.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50940e+03 2.42963e+04 1.78901e+04 1.90419e+02 3.39177e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61212e+04 -1.77266e+03 -2.59921e+05 6.11178e+02 -1.44684e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50432e+04 -8.96405e+04 5.93008e+05 2.94623e+02 1.54239e+02 Constr. rmsd 2.99973e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17846999 vol min/aver 0.357! load imb.: force 11.8% pme mesh/force 1.080 Step Time 17847000 35694.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54883e+03 2.43846e+04 1.80301e+04 1.81778e+02 3.51989e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61723e+04 -2.24826e+03 -2.59665e+05 6.14724e+02 -1.44461e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50808e+04 -8.93799e+04 5.92972e+05 2.94824e+02 -1.22015e+02 Constr. rmsd 3.01633e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 17847999 vol min/aver 0.338! load imb.: force 12.2% pme mesh/force 1.058 Step Time 17848000 35696.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67041e+03 2.41972e+04 1.79319e+04 1.84584e+02 3.41752e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60466e+04 -2.07395e+03 -2.59101e+05 6.20398e+02 -1.44106e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51896e+04 -8.89167e+04 5.92899e+05 2.95406e+02 -6.03746e+00 Constr. rmsd 2.94169e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 17848999 vol min/aver 0.346! load imb.: force 13.3% pme mesh/force 1.147 Step Time 17849000 35698.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55482e+03 2.45415e+04 1.78708e+04 1.93417e+02 3.37686e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61417e+04 -1.81711e+03 -2.59118e+05 6.03266e+02 -1.43653e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50584e+04 -8.85946e+04 5.92921e+05 2.94704e+02 1.05940e+02 Constr. rmsd 2.99820e-06 DD step 17849999 vol min/aver 0.344 load imb.: force 11.2% pme mesh/force 1.086 Step Time 17850000 35700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47995e+03 2.44175e+04 1.80831e+04 1.83576e+02 3.40547e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60468e+04 -1.69109e+03 -2.59667e+05 5.75905e+02 -1.44166e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50473e+04 -8.91190e+04 5.93020e+05 2.94645e+02 -3.54753e+01 Constr. rmsd 2.91836e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 17850999 vol min/aver 0.349! load imb.: force 8.9% pme mesh/force 1.113 Step Time 17851000 35702.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50924e+03 2.42993e+04 1.79548e+04 2.38716e+02 3.36388e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60247e+04 -1.82537e+03 -2.59134e+05 6.29755e+02 -1.43939e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51005e+04 -8.88383e+04 5.93072e+05 2.94930e+02 -1.21750e+02 Constr. rmsd 2.88976e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 17851999 vol min/aver 0.336! load imb.: force 7.8% pme mesh/force 1.095 Step Time 17852000 35704.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41764e+03 2.43688e+04 1.79556e+04 2.13880e+02 3.51723e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56701e+04 -1.65108e+03 -2.59583e+05 6.31948e+02 -1.44458e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51804e+04 -8.92781e+04 5.93184e+05 2.95357e+02 2.88861e+02 Constr. rmsd 3.02193e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17852999 vol min/aver 0.352! load imb.: force 13.9% pme mesh/force 1.044 Step Time 17853000 35706.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64365e+03 2.43732e+04 1.79403e+04 1.97467e+02 3.37287e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59129e+04 -1.61574e+03 -2.60088e+05 6.31437e+02 -1.44631e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50558e+04 -8.95757e+04 5.93256e+05 2.94690e+02 -4.33235e+01 Constr. rmsd 2.88422e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17853999 vol min/aver 0.333! load imb.: force 8.8% pme mesh/force 1.161 Step Time 17854000 35708.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53241e+03 2.46571e+04 1.79503e+04 1.86767e+02 3.46514e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60496e+04 -2.18040e+03 -2.58756e+05 6.09862e+02 -1.43485e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54383e+04 -8.80467e+04 5.93189e+05 2.96737e+02 2.94234e+02 Constr. rmsd 2.93055e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 17854999 vol min/aver 0.343! load imb.: force 8.5% pme mesh/force 1.102 Step Time 17855000 35710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47230e+03 2.43443e+04 1.79117e+04 1.95524e+02 3.38666e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56578e+04 -1.70502e+03 -2.59306e+05 6.70022e+02 -1.44372e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51992e+04 -8.91732e+04 5.93313e+05 2.95458e+02 9.26252e+01 Constr. rmsd 2.99963e-06 DD step 17855999 vol min/aver 0.366 load imb.: force 8.2% pme mesh/force 1.129 Step Time 17856000 35712.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43722e+03 2.42981e+04 1.79409e+04 1.83981e+02 3.42925e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58763e+04 -2.42173e+03 -2.58628e+05 5.88854e+02 -1.44296e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50946e+04 -8.92009e+04 5.93223e+05 2.94898e+02 -2.38640e+02 Constr. rmsd 3.01058e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17856999 vol min/aver 0.345! load imb.: force 9.3% pme mesh/force 1.126 Step Time 17857000 35714.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30373e+03 2.37823e+04 1.80112e+04 1.99247e+02 3.38955e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58002e+04 -1.44947e+03 -2.59957e+05 5.83788e+02 -1.45337e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51489e+04 -9.01879e+04 5.93283e+05 2.95189e+02 -4.02528e+01 Constr. rmsd 2.94259e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17857999 vol min/aver 0.349! load imb.: force 10.5% pme mesh/force 1.073 Step Time 17858000 35716.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38206e+03 2.45396e+04 1.79084e+04 1.64034e+02 3.40759e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58402e+04 -2.37216e+03 -2.58655e+05 6.07165e+02 -1.44178e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56591e+04 -8.85193e+04 5.93234e+05 2.97919e+02 5.69402e+01 Constr. rmsd 2.96809e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17858999 vol min/aver 0.320! load imb.: force 11.9% pme mesh/force 1.101 Step Time 17859000 35718.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45112e+03 2.46962e+04 1.79963e+04 1.70294e+02 3.23833e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54818e+04 -1.91346e+03 -2.58242e+05 6.57440e+02 -1.43464e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62286e+04 -8.72356e+04 5.93395e+05 3.00968e+02 -1.16123e+02 Constr. rmsd 2.90880e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 17859999 vol min/aver 0.331! load imb.: force 10.6% pme mesh/force 1.095 Step Time 17860000 35720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33033e+03 2.40129e+04 1.79953e+04 1.38047e+02 3.38349e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59233e+04 -2.64776e+03 -2.58168e+05 6.59416e+02 -1.44373e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55727e+04 -8.88005e+04 5.93396e+05 2.97457e+02 2.03068e+02 Constr. rmsd 3.04663e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17860999 vol min/aver 0.336! load imb.: force 11.5% pme mesh/force 1.071 Step Time 17861000 35722.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47519e+03 2.46604e+04 1.78534e+04 1.67132e+02 3.32114e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56700e+04 -2.98898e+03 -2.58084e+05 6.18323e+02 -1.44307e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50757e+04 -8.92316e+04 5.93364e+05 2.94797e+02 -7.59968e+02 Constr. rmsd 3.09330e-06 DD step 17861999 vol min/aver 0.333 load imb.: force 10.0% pme mesh/force 1.090 Step Time 17862000 35724.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49391e+03 2.44355e+04 1.79787e+04 1.71905e+02 3.38604e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57908e+04 -2.10856e+03 -2.58555e+05 6.06993e+02 -1.43800e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50182e+04 -8.87816e+04 5.93304e+05 2.94489e+02 -9.61627e+01 Constr. rmsd 3.09286e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 17862999 vol min/aver 0.327! load imb.: force 11.6% pme mesh/force 1.108 Step Time 17863000 35726.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38259e+03 2.39941e+04 1.79697e+04 1.88911e+02 3.43072e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59650e+04 -2.19751e+03 -2.58907e+05 6.78278e+02 -1.44495e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48721e+04 -8.96231e+04 5.93391e+05 2.93707e+02 -2.30933e+02 Constr. rmsd 3.09293e-06 DD step 17863999 vol min/aver 0.313 load imb.: force 11.8% pme mesh/force 1.083 Step Time 17864000 35728.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44372e+03 2.44845e+04 1.79401e+04 1.96074e+02 3.28924e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59029e+04 -2.77301e+03 -2.58435e+05 6.37208e+02 -1.44314e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45866e+04 -8.97278e+04 5.93455e+05 2.92179e+02 -2.90989e+02 Constr. rmsd 2.90493e-06 DD step 17864999 vol min/aver 0.319 load imb.: force 10.5% pme mesh/force 1.054 Step Time 17865000 35730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25691e+03 2.43640e+04 1.80331e+04 1.91202e+02 3.59798e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59888e+04 -1.48065e+03 -2.59678e+05 6.35851e+02 -1.44090e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48767e+04 -8.92138e+04 5.93524e+05 2.93731e+02 5.21541e+02 Constr. rmsd 2.91033e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17865999 vol min/aver 0.319! load imb.: force 11.3% pme mesh/force 1.092 Step Time 17866000 35732.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49305e+03 2.45651e+04 1.79362e+04 1.69284e+02 3.55896e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58037e+04 -2.37729e+03 -2.59053e+05 6.54793e+02 -1.44249e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58456e+04 -8.84036e+04 5.93676e+05 2.98918e+02 3.79695e+02 Constr. rmsd 3.07729e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17866999 vol min/aver 0.346! load imb.: force 13.7% pme mesh/force 1.073 Step Time 17867000 35734.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46855e+03 2.42155e+04 1.79033e+04 1.78302e+02 3.34334e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57864e+04 -2.33798e+03 -2.58682e+05 6.28281e+02 -1.44496e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49304e+04 -8.95660e+04 5.93762e+05 2.94019e+02 -1.31381e+02 Constr. rmsd 3.10219e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17867999 vol min/aver 0.317! load imb.: force 11.4% pme mesh/force 1.101 Step Time 17868000 35736.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55086e+03 2.45613e+04 1.77982e+04 1.83349e+02 3.49227e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59994e+04 -2.68444e+03 -2.58378e+05 6.26994e+02 -1.43850e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54339e+04 -8.84158e+04 5.93730e+05 2.96714e+02 1.35032e+02 Constr. rmsd 3.01495e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17868999 vol min/aver 0.319! load imb.: force 12.1% pme mesh/force 1.093 Step Time 17869000 35738.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53617e+03 2.43477e+04 1.78292e+04 1.61450e+02 3.33825e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59902e+04 -2.09565e+03 -2.59770e+05 6.15838e+02 -1.45047e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47567e+04 -9.02905e+04 5.93825e+05 2.93089e+02 -2.81097e+02 Constr. rmsd 3.05919e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 17869999 vol min/aver 0.324! load imb.: force 9.9% pme mesh/force 1.088 Step Time 17870000 35740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53011e+03 2.39760e+04 1.79269e+04 1.88738e+02 3.44483e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61238e+04 -1.95661e+03 -2.59998e+05 6.11117e+02 -1.45154e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49765e+04 -9.01772e+04 5.94006e+05 2.94266e+02 3.80191e+02 Constr. rmsd 2.85003e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17870999 vol min/aver 0.333! load imb.: force 11.7% pme mesh/force 1.110 Step Time 17871000 35742.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52086e+03 2.44683e+04 1.80668e+04 1.52139e+02 3.46702e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59377e+04 -1.78917e+03 -2.59748e+05 6.32682e+02 -1.44292e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54337e+04 -8.88581e+04 5.93824e+05 2.96713e+02 2.98257e+02 Constr. rmsd 2.93465e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17871999 vol min/aver 0.320! load imb.: force 11.5% pme mesh/force 1.063 Step Time 17872000 35744.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44328e+03 2.41610e+04 1.78239e+04 2.10551e+02 3.45420e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60237e+04 -2.17012e+03 -2.59083e+05 6.12610e+02 -1.44524e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48999e+04 -8.96236e+04 5.93806e+05 2.93856e+02 6.85631e+01 Constr. rmsd 3.01188e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 17872999 vol min/aver 0.313! load imb.: force 14.5% pme mesh/force 1.018 Step Time 17873000 35746.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66975e+03 2.44362e+04 1.80101e+04 1.71480e+02 3.40011e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58204e+04 -2.49492e+03 -2.58746e+05 6.11705e+02 -1.44121e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49619e+04 -8.91588e+04 5.94018e+05 2.94188e+02 -2.23635e+02 Constr. rmsd 2.96681e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17873999 vol min/aver 0.326! load imb.: force 10.7% pme mesh/force 1.104 Step Time 17874000 35748.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64324e+03 2.45799e+04 1.78370e+04 1.96523e+02 3.35738e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56262e+04 -2.52980e+03 -2.58164e+05 6.32204e+02 -1.43821e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52466e+04 -8.85748e+04 5.93954e+05 2.95712e+02 -3.12190e+02 Constr. rmsd 2.98806e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17874999 vol min/aver 0.342! load imb.: force 13.5% pme mesh/force 1.114 Step Time 17875000 35750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.73723e+03 2.46833e+04 1.80068e+04 1.83907e+02 3.40336e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59127e+04 -1.91598e+03 -2.58972e+05 6.73212e+02 -1.43288e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61491e+04 -8.71386e+04 5.93926e+05 3.00542e+02 1.33296e+02 Constr. rmsd 2.98222e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17875999 vol min/aver 0.344! load imb.: force 12.9% pme mesh/force 1.100 Step Time 17876000 35752.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37138e+03 2.47039e+04 1.78632e+04 1.80352e+02 3.35512e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61092e+04 -2.25045e+03 -2.58754e+05 6.17391e+02 -1.43803e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55088e+04 -8.82947e+04 5.93976e+05 2.97115e+02 9.38356e+01 Constr. rmsd 2.84720e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17876999 vol min/aver 0.344! load imb.: force 10.6% pme mesh/force 1.080 Step Time 17877000 35754.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41245e+03 2.47776e+04 1.78147e+04 1.57619e+02 3.45947e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61019e+04 -1.62504e+03 -2.59628e+05 6.28102e+02 -1.43901e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49989e+04 -8.89025e+04 5.93875e+05 2.94386e+02 3.36498e+01 Constr. rmsd 2.96796e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17877999 vol min/aver 0.362! load imb.: force 10.5% pme mesh/force 1.082 Step Time 17878000 35756.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49894e+03 2.45058e+04 1.78245e+04 1.89441e+02 3.42332e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57530e+04 -1.97999e+03 -2.59151e+05 6.30536e+02 -1.44306e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52439e+04 -8.90619e+04 5.93831e+05 2.95697e+02 -1.91475e+02 Constr. rmsd 2.94276e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17878999 vol min/aver 0.361! load imb.: force 11.1% pme mesh/force 1.079 Step Time 17879000 35758.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42940e+03 2.43173e+04 1.79788e+04 2.12403e+02 3.35165e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58387e+04 -1.46792e+03 -2.59156e+05 6.69228e+02 -1.43826e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54130e+04 -8.84133e+04 5.93835e+05 2.96602e+02 6.38692e+01 Constr. rmsd 3.00372e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 17879999 vol min/aver 0.348! load imb.: force 10.6% pme mesh/force 1.097 Step Time 17880000 35760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45715e+03 2.46343e+04 1.79747e+04 1.83878e+02 3.42991e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62669e+04 -1.89535e+03 -2.59335e+05 6.07615e+02 -1.43676e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55744e+04 -8.81012e+04 5.93858e+05 2.97466e+02 9.14534e+01 Constr. rmsd 3.01364e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17880999 vol min/aver 0.357! load imb.: force 11.1% pme mesh/force 1.104 Step Time 17881000 35762.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39849e+03 2.46738e+04 1.79425e+04 1.67369e+02 3.31131e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58711e+04 -2.71871e+03 -2.57974e+05 5.93784e+02 -1.43734e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59629e+04 -8.77713e+04 5.93859e+05 2.99546e+02 -4.90891e+02 Constr. rmsd 2.97594e-06 DD step 17881999 vol min/aver 0.334 load imb.: force 10.2% pme mesh/force 1.092 Step Time 17882000 35764.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37945e+03 2.43103e+04 1.78863e+04 1.48722e+02 3.52117e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60530e+04 -1.95648e+03 -2.58330e+05 6.32536e+02 -1.43355e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49610e+04 -8.83941e+04 5.93930e+05 2.94183e+02 -6.53637e+01 Constr. rmsd 3.07362e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17882999 vol min/aver 0.349! load imb.: force 10.7% pme mesh/force 1.088 Step Time 17883000 35766.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.73366e+03 2.43113e+04 1.78823e+04 1.43556e+02 3.43880e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63558e+04 -1.72912e+03 -2.59693e+05 6.45262e+02 -1.43911e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53580e+04 -8.85530e+04 5.93992e+05 2.96308e+02 -5.51351e+02 Constr. rmsd 2.83113e-06 DD step 17883999 vol min/aver 0.364 load imb.: force 9.1% pme mesh/force 1.078 Step Time 17884000 35768.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56817e+03 2.45448e+04 1.78148e+04 1.80581e+02 3.38206e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58792e+04 -2.61241e+03 -2.57576e+05 6.56821e+02 -1.43162e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55969e+04 -8.75648e+04 5.94076e+05 2.97586e+02 -1.19627e+02 Constr. rmsd 3.06175e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17884999 vol min/aver 0.347! load imb.: force 10.3% pme mesh/force 1.098 Step Time 17885000 35770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43265e+03 2.43249e+04 1.78279e+04 1.83317e+02 3.31819e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58755e+04 -2.05455e+03 -2.58825e+05 6.23007e+02 -1.44295e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57601e+04 -8.85345e+04 5.94093e+05 2.98460e+02 -3.31496e+02 Constr. rmsd 2.96572e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 17885999 vol min/aver 0.354! load imb.: force 12.3% pme mesh/force 1.126 Step Time 17886000 35772.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70723e+03 2.43514e+04 1.79130e+04 1.92574e+02 3.30980e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60205e+04 -1.81486e+03 -2.58466e+05 6.39440e+02 -1.43147e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55409e+04 -8.76065e+04 5.94229e+05 2.97287e+02 -2.44940e+02 Constr. rmsd 3.00221e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17886999 vol min/aver 0.354! load imb.: force 16.4% pme mesh/force 1.125 Step Time 17887000 35774.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49285e+03 2.43668e+04 1.78512e+04 1.90413e+02 3.45403e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63820e+04 -1.69334e+03 -2.59390e+05 6.48620e+02 -1.43697e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61663e+04 -8.75310e+04 5.94293e+05 3.00635e+02 1.56673e+02 Constr. rmsd 3.01742e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17887999 vol min/aver 0.342! load imb.: force 9.8% pme mesh/force 1.090 Step Time 17888000 35776.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55686e+03 2.45182e+04 1.78958e+04 1.49289e+02 3.41508e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62156e+04 -1.90265e+03 -2.58568e+05 6.33957e+02 -1.43086e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52998e+04 -8.77858e+04 5.94330e+05 2.95996e+02 -2.19469e+02 Constr. rmsd 3.07985e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17888999 vol min/aver 0.338! load imb.: force 9.6% pme mesh/force 1.077 Step Time 17889000 35778.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58041e+03 2.44536e+04 1.78773e+04 1.83750e+02 3.35607e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62609e+04 -1.76587e+03 -2.59487e+05 6.45197e+02 -1.43895e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53513e+04 -8.85439e+04 5.94362e+05 2.96272e+02 -6.19098e+01 Constr. rmsd 2.97632e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17889999 vol min/aver 0.356! load imb.: force 10.4% pme mesh/force 1.102 Step Time 17890000 35780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49495e+03 2.42561e+04 1.77920e+04 2.25846e+02 3.46060e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60919e+04 -1.94893e+03 -2.59613e+05 6.46114e+02 -1.44594e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58903e+04 -8.87038e+04 5.94524e+05 2.99157e+02 6.90756e+01 Constr. rmsd 3.06862e-06 DD step 17890999 vol min/aver 0.354 load imb.: force 10.5% pme mesh/force 1.078 Step Time 17891000 35782.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46756e+03 2.40588e+04 1.79179e+04 1.93845e+02 3.38985e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62053e+04 -2.28067e+03 -2.58994e+05 6.83305e+02 -1.44358e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47637e+04 -8.95947e+04 5.94654e+05 2.93127e+02 -1.70321e+02 Constr. rmsd 2.97702e-06 DD step 17891999 vol min/aver 0.351 load imb.: force 7.9% pme mesh/force 1.092 Step Time 17892000 35784.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42501e+03 2.41785e+04 1.80190e+04 1.92553e+02 3.57337e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61812e+04 -1.87476e+03 -2.59332e+05 6.11822e+02 -1.44025e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50276e+04 -8.89975e+04 5.94516e+05 2.94539e+02 2.90760e+02 Constr. rmsd 3.04787e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17892999 vol min/aver 0.361! load imb.: force 11.4% pme mesh/force 1.095 Step Time 17893000 35786.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60161e+03 2.44603e+04 1.79064e+04 2.15004e+02 3.45906e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59534e+04 -1.61484e+03 -2.59611e+05 6.65236e+02 -1.43965e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51723e+04 -8.87926e+04 5.94570e+05 2.95314e+02 5.19305e+01 Constr. rmsd 2.94947e-06 DD step 17893999 vol min/aver 0.333 load imb.: force 9.6% pme mesh/force 1.097 Step Time 17894000 35788.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35300e+03 2.44180e+04 1.78686e+04 1.97490e+02 3.36461e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59121e+04 -1.71540e+03 -2.58979e+05 6.47083e+02 -1.43933e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64792e+04 -8.74540e+04 5.94492e+05 3.02309e+02 2.56762e+02 Constr. rmsd 3.05561e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17894999 vol min/aver 0.349! load imb.: force 9.2% pme mesh/force 1.102 Step Time 17895000 35790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52536e+03 2.43212e+04 1.79326e+04 1.94713e+02 3.46008e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58812e+04 -1.70941e+03 -2.59399e+05 6.50145e+02 -1.44143e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55401e+04 -8.86026e+04 5.94741e+05 2.97282e+02 4.57925e+02 Constr. rmsd 3.02970e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17895999 vol min/aver 0.337! load imb.: force 8.1% pme mesh/force 1.098 Step Time 17896000 35792.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43758e+03 2.42988e+04 1.78850e+04 1.51976e+02 3.33250e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59808e+04 -2.15454e+03 -2.58950e+05 6.30428e+02 -1.44388e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54221e+04 -8.89658e+04 5.94685e+05 2.96651e+02 -1.63358e+02 Constr. rmsd 2.86362e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 17896999 vol min/aver 0.342! load imb.: force 11.5% pme mesh/force 1.114 Step Time 17897000 35794.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41100e+03 2.43654e+04 1.79219e+04 2.04249e+02 3.47879e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61603e+04 -1.65856e+03 -2.59668e+05 6.60580e+02 -1.44124e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53627e+04 -8.87617e+04 5.94805e+05 2.96333e+02 5.83883e+02 Constr. rmsd 3.00750e-06 DD step 17897999 vol min/aver 0.350 load imb.: force 11.0% pme mesh/force 1.057 Step Time 17898000 35796.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58783e+03 2.46974e+04 1.79561e+04 1.68142e+02 3.39090e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59727e+04 -2.38531e+03 -2.58019e+05 6.08622e+02 -1.43023e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51198e+04 -8.79031e+04 5.94715e+05 2.95033e+02 -5.95551e+01 Constr. rmsd 3.04429e-06 DD step 17898999 vol min/aver 0.323 load imb.: force 11.1% pme mesh/force 1.070 Step Time 17899000 35798.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38560e+03 2.45559e+04 1.81399e+04 1.74701e+02 3.45705e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63380e+04 -2.11669e+03 -2.58930e+05 6.97399e+02 -1.43299e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52669e+04 -8.80317e+04 5.94651e+05 2.95820e+02 2.63561e+02 Constr. rmsd 3.03374e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17899999 vol min/aver 0.289! load imb.: force 12.0% pme mesh/force 1.079 Step Time 17900000 35800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47366e+03 2.44695e+04 1.81485e+04 1.95035e+02 3.45958e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58425e+04 -1.50524e+03 -2.59379e+05 6.26350e+02 -1.43669e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56829e+04 -8.79859e+04 5.94730e+05 2.98047e+02 5.21247e+00 Constr. rmsd 3.06489e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17900999 vol min/aver 0.327! load imb.: force 10.2% pme mesh/force 1.078 Step Time 17901000 35802.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55097e+03 2.42843e+04 1.78581e+04 1.49932e+02 3.30593e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58836e+04 -1.79276e+03 -2.58807e+05 6.31609e+02 -1.43936e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58337e+04 -8.81020e+04 5.94651e+05 2.98854e+02 -3.96914e+01 Constr. rmsd 2.97888e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17901999 vol min/aver 0.340! load imb.: force 8.8% pme mesh/force 1.073 Step Time 17902000 35804.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49027e+03 2.44786e+04 1.79954e+04 1.75416e+02 3.38339e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58635e+04 -1.41440e+03 -2.59288e+05 6.42741e+02 -1.43674e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60282e+04 -8.76454e+04 5.94836e+05 2.99895e+02 -2.55214e+02 Constr. rmsd 3.09912e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 17902999 vol min/aver 0.350! load imb.: force 13.5% pme mesh/force 1.070 Step Time 17903000 35806.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46123e+03 2.46699e+04 1.79320e+04 2.24919e+02 3.37317e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58574e+04 -2.06437e+03 -2.58373e+05 6.42266e+02 -1.43276e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57119e+04 -8.75645e+04 5.94833e+05 2.98202e+02 8.47687e+01 Constr. rmsd 3.06828e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17903999 vol min/aver 0.352! load imb.: force 10.9% pme mesh/force 1.072 Step Time 17904000 35808.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51501e+03 2.48974e+04 1.80794e+04 1.72870e+02 3.35777e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56505e+04 -2.61392e+03 -2.57596e+05 6.78137e+02 -1.42859e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54735e+04 -8.73851e+04 5.94936e+05 2.96926e+02 4.00573e+00 Constr. rmsd 2.97132e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17904999 vol min/aver 0.343! load imb.: force 11.7% pme mesh/force 1.065 Step Time 17905000 35810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38026e+03 2.37828e+04 1.80793e+04 1.51710e+02 3.42701e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57572e+04 -1.40427e+03 -2.59617e+05 6.15457e+02 -1.44828e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56724e+04 -8.91555e+04 5.95043e+05 2.97991e+02 -1.34156e+00 Constr. rmsd 2.96268e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 17905999 vol min/aver 0.360! load imb.: force 11.1% pme mesh/force 1.077 Step Time 17906000 35812.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31251e+03 2.41781e+04 1.78084e+04 1.83073e+02 3.36884e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58341e+04 -2.37697e+03 -2.58391e+05 6.60599e+02 -1.44422e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51672e+04 -8.92553e+04 5.95161e+05 2.95286e+02 -4.11038e+01 Constr. rmsd 3.07744e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17906999 vol min/aver 0.352! load imb.: force 9.9% pme mesh/force 1.063 Step Time 17907000 35814.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36095e+03 2.42036e+04 1.79699e+04 1.45031e+02 3.44709e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59292e+04 -2.07850e+03 -2.58857e+05 6.46685e+02 -1.44233e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49113e+04 -8.93219e+04 5.95064e+05 2.93917e+02 -8.03392e+00 Constr. rmsd 3.04432e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17907999 vol min/aver 0.362! load imb.: force 10.9% pme mesh/force 1.088 Step Time 17908000 35816.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53944e+03 2.38416e+04 1.78409e+04 1.97841e+02 3.38498e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59871e+04 -1.95673e+03 -2.58752e+05 6.13041e+02 -1.44303e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58618e+04 -8.84417e+04 5.95115e+05 2.99004e+02 -5.56616e+01 Constr. rmsd 3.10985e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17908999 vol min/aver 0.329! load imb.: force 13.1% pme mesh/force 1.078 Step Time 17909000 35818.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53810e+03 2.41963e+04 1.79177e+04 1.77820e+02 3.45126e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59302e+04 -2.44439e+03 -2.58674e+05 6.46690e+02 -1.44260e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60233e+04 -8.82367e+04 5.95205e+05 2.99869e+02 -4.23011e+02 Constr. rmsd 3.09935e-06 DD step 17909999 vol min/aver 0.367 load imb.: force 9.5% pme mesh/force 1.105 Step Time 17910000 35820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49376e+03 2.51865e+04 1.78915e+04 1.54443e+02 3.44781e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59908e+04 -2.51283e+03 -2.58339e+05 5.84537e+02 -1.43102e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60515e+04 -8.70506e+04 5.95363e+05 3.00020e+02 1.23529e+02 Constr. rmsd 3.03502e-06 DD step 17910999 vol min/aver 0.343 load imb.: force 14.1% pme mesh/force 1.056 Step Time 17911000 35822.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56239e+03 2.44845e+04 1.79512e+04 2.37805e+02 3.36555e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60432e+04 -2.38533e+03 -2.58409e+05 6.20850e+02 -1.43529e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52259e+04 -8.83029e+04 5.95261e+05 2.95601e+02 -2.51935e+02 Constr. rmsd 2.95847e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 17911999 vol min/aver 0.355! load imb.: force 9.8% pme mesh/force 1.104 Step Time 17912000 35824.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68464e+03 2.42736e+04 1.78638e+04 1.78881e+02 3.39616e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60355e+04 -2.79832e+03 -2.58125e+05 6.07324e+02 -1.43884e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53664e+04 -8.85176e+04 5.95394e+05 2.96353e+02 -3.42316e+02 Constr. rmsd 2.96105e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17912999 vol min/aver 0.353! load imb.: force 9.2% pme mesh/force 1.110 Step Time 17913000 35826.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47952e+03 2.41291e+04 1.79250e+04 1.90290e+02 3.37724e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58362e+04 -1.73412e+03 -2.59777e+05 6.36350e+02 -1.44938e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52341e+04 -8.97035e+04 5.95346e+05 2.95645e+02 2.47785e+01 Constr. rmsd 2.96162e-06 DD step 17913999 vol min/aver 0.348 load imb.: force 16.5% pme mesh/force 1.072 Step Time 17914000 35828.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49123e+03 2.46915e+04 1.78636e+04 2.05201e+02 3.35346e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58810e+04 -2.10546e+03 -2.58992e+05 6.62853e+02 -1.43949e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50951e+04 -8.88539e+04 5.95576e+05 2.94901e+02 2.93578e+02 Constr. rmsd 2.80153e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17914999 vol min/aver 0.360! load imb.: force 11.3% pme mesh/force 1.067 Step Time 17915000 35830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46816e+03 2.39341e+04 1.80988e+04 1.99185e+02 3.49708e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60558e+04 -2.14031e+03 -2.59382e+05 5.68092e+02 -1.44701e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51779e+04 -8.95227e+04 5.95573e+05 2.95344e+02 1.96700e+01 Constr. rmsd 3.02612e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17915999 vol min/aver 0.376! load imb.: force 16.6% pme mesh/force 1.119 Step Time 17916000 35832.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42975e+03 2.43152e+04 1.78968e+04 1.68294e+02 3.46156e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62558e+04 -1.96278e+03 -2.58969e+05 6.24749e+02 -1.43780e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48183e+04 -8.89612e+04 5.95448e+05 2.93419e+02 2.18916e+02 Constr. rmsd 3.15779e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17916999 vol min/aver 0.357! load imb.: force 15.4% pme mesh/force 1.076 Step Time 17917000 35834.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55974e+03 2.36968e+04 1.78515e+04 1.90736e+02 3.42374e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60405e+04 -1.30242e+03 -2.59977e+05 6.40586e+02 -1.44876e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51235e+04 -8.97527e+04 5.95543e+05 2.95053e+02 3.15552e+02 Constr. rmsd 2.94161e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 17917999 vol min/aver 0.365! load imb.: force 13.5% pme mesh/force 1.103 Step Time 17918000 35836.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32402e+03 2.40853e+04 1.79834e+04 1.61124e+02 3.39215e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61033e+04 -1.62592e+03 -2.59595e+05 6.30882e+02 -1.44541e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.39614e+04 -9.05796e+04 5.95551e+05 2.88833e+02 2.80485e+02 Constr. rmsd 2.94577e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17918999 vol min/aver 0.372! load imb.: force 12.3% pme mesh/force 1.078 Step Time 17919000 35838.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46260e+03 2.44812e+04 1.80143e+04 1.83939e+02 3.47796e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58923e+04 -2.53819e+03 -2.58914e+05 6.21880e+02 -1.44318e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48576e+04 -8.94601e+04 5.95690e+05 2.93629e+02 -1.09009e+00 Constr. rmsd 3.06704e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17919999 vol min/aver 0.361! load imb.: force 10.1% pme mesh/force 1.097 Step Time 17920000 35840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59054e+03 2.40527e+04 1.79644e+04 1.83119e+02 3.47231e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60880e+04 -1.69502e+03 -2.59930e+05 6.76606e+02 -1.44597e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47543e+04 -8.98431e+04 5.95575e+05 2.93076e+02 -2.55236e+01 Constr. rmsd 2.95313e-06 DD step 17920999 vol min/aver 0.335 load imb.: force 9.5% pme mesh/force 1.089 Step Time 17921000 35842.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44099e+03 2.39452e+04 1.79102e+04 1.88706e+02 3.44434e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57717e+04 -1.05840e+03 -2.60155e+05 6.68817e+02 -1.44843e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50350e+04 -8.98081e+04 5.95584e+05 2.94579e+02 3.67828e+02 Constr. rmsd 2.95686e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17921999 vol min/aver 0.351! load imb.: force 9.4% pme mesh/force 1.088 Step Time 17922000 35844.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38482e+03 2.44686e+04 1.80081e+04 2.04329e+02 3.39066e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60052e+04 -1.81209e+03 -2.59368e+05 6.18249e+02 -1.44100e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49686e+04 -8.91314e+04 5.95675e+05 2.94224e+02 -2.23775e+01 Constr. rmsd 2.97513e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17922999 vol min/aver 0.349! load imb.: force 14.4% pme mesh/force 1.085 Step Time 17923000 35846.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53458e+03 2.44339e+04 1.79004e+04 2.01842e+02 3.31598e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58290e+04 -2.30596e+03 -2.59008e+05 6.25132e+02 -1.44473e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49160e+04 -8.95571e+04 5.95760e+05 2.93942e+02 -7.97019e+02 Constr. rmsd 3.03007e-06 DD step 17923999 vol min/aver 0.352 load imb.: force 11.4% pme mesh/force 1.071 Step Time 17924000 35848.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52223e+03 2.42569e+04 1.78954e+04 1.73769e+02 3.51432e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58540e+04 -2.98691e+03 -2.58369e+05 6.41303e+02 -1.44498e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55565e+04 -8.89418e+04 5.95797e+05 2.97370e+02 -4.55781e+02 Constr. rmsd 2.97176e-06 DD step 17924999 vol min/aver 0.370 load imb.: force 7.3% pme mesh/force 1.091 Step Time 17925000 35850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43532e+03 2.46009e+04 1.78593e+04 1.83328e+02 3.44772e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56796e+04 -2.56205e+03 -2.58147e+05 6.06394e+02 -1.43896e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58975e+04 -8.79988e+04 5.95740e+05 2.99196e+02 -7.14136e+01 Constr. rmsd 3.07055e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17925999 vol min/aver 0.369! load imb.: force 9.5% pme mesh/force 1.082 Step Time 17926000 35852.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54972e+03 2.40769e+04 1.78509e+04 2.14866e+02 3.42953e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60896e+04 -1.83995e+03 -2.58989e+05 6.50574e+02 -1.43967e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52589e+04 -8.87082e+04 5.95892e+05 2.95777e+02 -2.97009e+01 Constr. rmsd 3.12277e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17926999 vol min/aver 0.339! load imb.: force 15.6% pme mesh/force 1.098 Step Time 17927000 35854.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47405e+03 2.46924e+04 1.80725e+04 1.64511e+02 3.50278e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58245e+04 -2.49634e+03 -2.58473e+05 6.68359e+02 -1.43570e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52340e+04 -8.83364e+04 5.95825e+05 2.95644e+02 7.31127e+01 Constr. rmsd 3.07375e-06 DD step 17927999 vol min/aver 0.367 load imb.: force 8.6% pme mesh/force 1.080 Step Time 17928000 35856.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57985e+03 2.43401e+04 1.77624e+04 1.60829e+02 3.43932e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58443e+04 -1.89218e+03 -2.59350e+05 6.78463e+02 -1.44437e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57092e+04 -8.87276e+04 5.95946e+05 2.98188e+02 -1.91322e+02 Constr. rmsd 2.94450e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17928999 vol min/aver 0.376! load imb.: force 9.9% pme mesh/force 1.113 Step Time 17929000 35858.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39610e+03 2.44868e+04 1.79182e+04 1.81917e+02 3.39725e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60035e+04 -1.94794e+03 -2.59140e+05 6.22546e+02 -1.44082e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51263e+04 -8.89554e+04 5.96096e+05 2.95068e+02 1.60230e+02 Constr. rmsd 3.10962e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17929999 vol min/aver 0.341! load imb.: force 9.9% pme mesh/force 1.095 Step Time 17930000 35860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59962e+03 2.42553e+04 1.80383e+04 1.88195e+02 3.42338e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56014e+04 -2.00688e+03 -2.59672e+05 6.29930e+02 -1.44942e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53672e+04 -8.95751e+04 5.96242e+05 2.96357e+02 -3.50078e+01 Constr. rmsd 2.96859e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 17930999 vol min/aver 0.360! load imb.: force 11.1% pme mesh/force 1.090 Step Time 17931000 35862.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56059e+03 2.43360e+04 1.81172e+04 1.99981e+02 3.38727e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57366e+04 -2.65800e+03 -2.58707e+05 6.81974e+02 -1.44346e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48507e+04 -8.94949e+04 5.96379e+05 2.93592e+02 -1.74897e+02 Constr. rmsd 3.02362e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17931999 vol min/aver 0.350! load imb.: force 10.3% pme mesh/force 1.095 Step Time 17932000 35864.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35010e+03 2.42600e+04 1.80551e+04 1.89288e+02 3.36541e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56593e+04 -1.87374e+03 -2.59614e+05 6.00157e+02 -1.45009e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53669e+04 -8.96418e+04 5.96225e+05 2.96356e+02 2.06572e+02 Constr. rmsd 3.02892e-06 DD step 17932999 vol min/aver 0.347 load imb.: force 9.4% pme mesh/force 1.082 Step Time 17933000 35866.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44899e+03 2.45477e+04 1.79734e+04 1.89947e+02 3.35419e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55139e+04 -1.86272e+03 -2.59337e+05 6.15928e+02 -1.44555e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56117e+04 -8.89438e+04 5.96164e+05 2.97666e+02 -1.14172e+02 Constr. rmsd 2.97241e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17933999 vol min/aver 0.339! load imb.: force 9.4% pme mesh/force 1.116 Step Time 17934000 35868.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43591e+03 2.43569e+04 1.79309e+04 1.44192e+02 3.40004e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56570e+04 -2.15151e+03 -2.58764e+05 6.23314e+02 -1.44367e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55256e+04 -8.88416e+04 5.96081e+05 2.97205e+02 -2.61017e+02 Constr. rmsd 2.86940e-06 DD step 17934999 vol min/aver 0.356 load imb.: force 12.1% pme mesh/force 1.097 Step Time 17935000 35870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47415e+03 2.39123e+04 1.78997e+04 1.62206e+02 3.45680e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58259e+04 -2.83417e+03 -2.58413e+05 6.57327e+02 -1.44859e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48464e+04 -9.00121e+04 5.96131e+05 2.93570e+02 -1.48814e+02 Constr. rmsd 2.90598e-06 DD step 17935999 vol min/aver 0.351 load imb.: force 11.1% pme mesh/force 1.110 Step Time 17936000 35872.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54925e+03 2.46839e+04 1.79643e+04 2.16424e+02 3.49029e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55172e+04 -2.16034e+03 -2.57786e+05 6.27484e+02 -1.42897e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53881e+04 -8.75093e+04 5.96160e+05 2.96469e+02 -1.75744e+02 Constr. rmsd 2.92902e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17936999 vol min/aver 0.365! load imb.: force 8.6% pme mesh/force 1.122 Step Time 17937000 35874.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55300e+03 2.47991e+04 1.79242e+04 1.50548e+02 3.38411e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56117e+04 -1.96743e+03 -2.58911e+05 6.40210e+02 -1.43815e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60478e+04 -8.77675e+04 5.96260e+05 3.00000e+02 7.67001e+01 Constr. rmsd 3.08704e-06 DD step 17937999 vol min/aver 0.351 load imb.: force 7.8% pme mesh/force 1.108 Step Time 17938000 35876.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50283e+03 2.48823e+04 1.80893e+04 2.04403e+02 3.40491e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56629e+04 -2.51529e+03 -2.57837e+05 7.04597e+02 -1.42901e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56707e+04 -8.72305e+04 5.96261e+05 2.97982e+02 -1.43717e+02 Constr. rmsd 2.90038e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17938999 vol min/aver 0.353! load imb.: force 10.5% pme mesh/force 1.092 Step Time 17939000 35878.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70804e+03 2.41695e+04 1.80630e+04 1.76419e+02 3.48479e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55627e+04 -2.17475e+03 -2.58107e+05 6.45940e+02 -1.43471e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58391e+04 -8.76320e+04 5.96415e+05 2.98883e+02 -1.82735e+01 Constr. rmsd 3.00884e-06 DD step 17939999 vol min/aver 0.354 load imb.: force 9.9% pme mesh/force 1.092 Step Time 17940000 35880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48045e+03 2.43874e+04 1.79681e+04 1.88850e+02 3.44795e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55998e+04 -1.85362e+03 -2.58938e+05 6.68768e+02 -1.44050e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59334e+04 -8.81169e+04 5.96534e+05 2.99387e+02 6.46624e+02 Constr. rmsd 2.94901e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17940999 vol min/aver 0.346! load imb.: force 9.0% pme mesh/force 1.116 Step Time 17941000 35882.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60459e+03 2.41189e+04 1.78378e+04 1.65223e+02 3.31875e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56840e+04 -1.68350e+03 -2.59553e+05 5.96261e+02 -1.44911e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49175e+04 -8.99939e+04 5.96497e+05 2.93950e+02 2.98867e+01 Constr. rmsd 3.08711e-06 DD step 17941999 vol min/aver 0.358 load imb.: force 11.9% pme mesh/force 1.057 Step Time 17942000 35884.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56011e+03 2.44946e+04 1.79729e+04 1.95296e+02 3.37611e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56964e+04 -1.60970e+03 -2.59408e+05 6.07987e+02 -1.44114e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55893e+04 -8.85251e+04 5.96602e+05 2.97546e+02 1.11514e+02 Constr. rmsd 2.98979e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 17942999 vol min/aver 0.352! load imb.: force 12.2% pme mesh/force 1.063 Step Time 17943000 35886.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48727e+03 2.45457e+04 1.80228e+04 1.87161e+02 3.41946e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55600e+04 -2.39364e+03 -2.58272e+05 6.66242e+02 -1.43777e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56859e+04 -8.80914e+04 5.96791e+05 2.98063e+02 1.47584e+02 Constr. rmsd 3.03462e-06 DD step 17943999 vol min/aver 0.362 load imb.: force 9.4% pme mesh/force 1.117 Step Time 17944000 35888.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41531e+03 2.43910e+04 1.82423e+04 1.84771e+02 3.45219e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54053e+04 -2.16530e+03 -2.58737e+05 6.27755e+02 -1.44184e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48993e+04 -8.92847e+04 5.96706e+05 2.93852e+02 1.67196e+02 Constr. rmsd 3.05386e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17944999 vol min/aver 0.365! load imb.: force 12.3% pme mesh/force 1.071 Step Time 17945000 35890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58046e+03 2.47032e+04 1.80926e+04 1.62482e+02 3.43506e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55200e+04 -2.70711e+03 -2.57725e+05 6.04974e+02 -1.43333e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57486e+04 -8.75848e+04 5.96750e+05 2.98398e+02 1.64483e+02 Constr. rmsd 3.26669e-06 DD step 17945999 vol min/aver 0.351 load imb.: force 9.8% pme mesh/force 1.063 Step Time 17946000 35892.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35689e+03 2.44767e+04 1.82045e+04 2.08700e+02 3.52129e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58787e+04 -1.81898e+03 -2.59824e+05 6.65180e+02 -1.44331e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45718e+04 -8.97588e+04 5.96756e+05 2.92100e+02 9.04999e+01 Constr. rmsd 2.95655e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17946999 vol min/aver 0.312! load imb.: force 12.2% pme mesh/force 1.093 Step Time 17947000 35894.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45306e+03 2.41947e+04 1.79961e+04 1.46659e+02 3.40614e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56808e+04 -2.08752e+03 -2.59161e+05 5.96358e+02 -1.44775e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45947e+04 -9.01798e+04 5.96743e+05 2.92222e+02 -1.25324e+02 Constr. rmsd 2.95253e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17947999 vol min/aver 0.316! load imb.: force 9.8% pme mesh/force 1.131 Step Time 17948000 35896.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45658e+03 2.43047e+04 1.79599e+04 1.43843e+02 3.37019e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55524e+04 -2.62240e+03 -2.58087e+05 6.08944e+02 -1.44313e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52489e+04 -8.90641e+04 5.96761e+05 2.95724e+02 -2.69593e+02 Constr. rmsd 3.04679e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 17948999 vol min/aver 0.322! load imb.: force 11.0% pme mesh/force 1.120 Step Time 17949000 35898.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43616e+03 2.40388e+04 1.78130e+04 1.56247e+02 3.31425e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57315e+04 -2.18253e+03 -2.59123e+05 6.14324e+02 -1.45201e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43943e+04 -9.08067e+04 5.96755e+05 2.91150e+02 -1.61042e+02 Constr. rmsd 2.88500e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17949999 vol min/aver 0.312! load imb.: force 8.5% pme mesh/force 1.096 Step Time 17950000 35900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55273e+03 2.42036e+04 1.80560e+04 1.86070e+02 3.41143e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55436e+04 -2.52367e+03 -2.58301e+05 6.31517e+02 -1.44240e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50314e+04 -8.92081e+04 5.96831e+05 2.94560e+02 -3.13451e+02 Constr. rmsd 2.93612e-06 DD step 17950999 vol min/aver 0.313 load imb.: force 8.8% pme mesh/force 1.081 Step Time 17951000 35902.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23098e+03 2.42982e+04 1.77795e+04 1.71962e+02 3.34184e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55031e+04 -1.76835e+03 -2.59697e+05 6.21043e+02 -1.45519e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52831e+04 -9.02355e+04 5.96837e+05 2.95907e+02 7.79386e+01 Constr. rmsd 2.99030e-06 DD step 17951999 vol min/aver 0.326 load imb.: force 10.4% pme mesh/force 1.096 Step Time 17952000 35904.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42663e+03 2.42551e+04 1.79099e+04 1.95701e+02 3.37319e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56978e+04 -1.83855e+03 -2.59726e+05 6.27047e+02 -1.45079e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42343e+04 -9.08448e+04 5.97092e+05 2.90293e+02 8.30981e+01 Constr. rmsd 2.84823e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17952999 vol min/aver 0.335! load imb.: force 11.3% pme mesh/force 1.123 Step Time 17953000 35906.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32928e+03 2.41792e+04 1.81473e+04 2.18488e+02 3.44185e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55444e+04 -1.42967e+03 -2.60492e+05 5.77192e+02 -1.45484e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52566e+04 -9.02272e+04 5.97104e+05 2.95765e+02 1.59471e+02 Constr. rmsd 2.87340e-06 DD step 17953999 vol min/aver 0.355 load imb.: force 11.9% pme mesh/force 1.103 Step Time 17954000 35908.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33108e+03 2.45742e+04 1.79306e+04 1.96632e+02 3.40606e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55980e+04 -1.79515e+03 -2.59770e+05 6.25932e+02 -1.44903e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56375e+04 -8.92651e+04 5.97153e+05 2.97804e+02 2.55304e+02 Constr. rmsd 2.95629e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17954999 vol min/aver 0.330! load imb.: force 11.6% pme mesh/force 1.103 Step Time 17955000 35910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51085e+03 2.44873e+04 1.79635e+04 1.78791e+02 3.46978e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56151e+04 -2.12526e+03 -2.58710e+05 6.12694e+02 -1.43998e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53553e+04 -8.86424e+04 5.97039e+05 2.96294e+02 2.62354e+02 Constr. rmsd 3.12386e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17955999 vol min/aver 0.341! load imb.: force 12.6% pme mesh/force 1.078 Step Time 17956000 35912.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30912e+03 2.41088e+04 1.79459e+04 2.18370e+02 3.53467e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57320e+04 -2.58856e+03 -2.58605e+05 6.34569e+02 -1.44710e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54884e+04 -8.92216e+04 5.97256e+05 2.97006e+02 3.93894e+02 Constr. rmsd 3.08444e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 17956999 vol min/aver 0.337! load imb.: force 12.1% pme mesh/force 1.039 Step Time 17957000 35914.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44541e+03 2.43724e+04 1.79318e+04 1.64192e+02 3.45772e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57509e+04 -1.12033e+03 -2.60050e+05 6.53287e+02 -1.44395e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47393e+04 -8.96556e+04 5.97198e+05 2.92996e+02 2.02889e+02 Constr. rmsd 2.90289e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17957999 vol min/aver 0.345! load imb.: force 9.7% pme mesh/force 1.120 Step Time 17958000 35916.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61350e+03 2.43054e+04 1.79471e+04 1.67446e+02 3.45414e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57047e+04 -2.48200e+03 -2.58166e+05 6.29972e+02 -1.43826e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54847e+04 -8.83415e+04 5.97112e+05 2.96986e+02 -1.38386e+02 Constr. rmsd 2.97701e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17958999 vol min/aver 0.365! load imb.: force 11.3% pme mesh/force 1.095 Step Time 17959000 35918.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43056e+03 2.43226e+04 1.82289e+04 1.74982e+02 3.38307e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58934e+04 -2.21906e+03 -2.58345e+05 6.48701e+02 -1.43482e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60088e+04 -8.74730e+04 5.97014e+05 2.99791e+02 3.55394e+02 Constr. rmsd 2.97798e-06 DD step 17959999 vol min/aver 0.334 load imb.: force 15.4% pme mesh/force 1.092 Step Time 17960000 35920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49895e+03 2.42801e+04 1.79516e+04 1.57801e+02 3.44214e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60240e+04 -1.77318e+03 -2.59049e+05 6.34757e+02 -1.43833e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53292e+04 -8.85034e+04 5.97098e+05 2.96153e+02 1.99693e+01 Constr. rmsd 2.98756e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17960999 vol min/aver 0.307! load imb.: force 11.9% pme mesh/force 1.073 Step Time 17961000 35922.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57092e+03 2.40496e+04 1.79308e+04 2.32380e+02 3.41646e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59103e+04 -1.91665e+03 -2.59164e+05 6.35559e+02 -1.44335e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58067e+04 -8.85283e+04 5.97258e+05 2.98710e+02 -4.96599e+01 Constr. rmsd 2.88390e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17961999 vol min/aver 0.324! load imb.: force 13.5% pme mesh/force 1.108 Step Time 17962000 35924.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44369e+03 2.44106e+04 1.79778e+04 1.62781e+02 3.53043e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61413e+04 -1.74314e+03 -2.59150e+05 6.50707e+02 -1.43576e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51273e+04 -8.84484e+04 5.97200e+05 2.95073e+02 2.47192e+02 Constr. rmsd 3.09094e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17962999 vol min/aver 0.338! load imb.: force 13.1% pme mesh/force 1.076 Step Time 17963000 35926.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60225e+03 2.48517e+04 1.80343e+04 1.88942e+02 3.53763e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58653e+04 -2.39307e+03 -2.58128e+05 6.38748e+02 -1.42803e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61369e+04 -8.66658e+04 5.97270e+05 3.00477e+02 -2.08631e+02 Constr. rmsd 3.00908e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17963999 vol min/aver 0.322! load imb.: force 7.8% pme mesh/force 1.101 Step Time 17964000 35928.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41025e+03 2.44568e+04 1.79271e+04 2.14363e+02 3.61233e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62351e+04 -2.57654e+03 -2.58506e+05 6.62408e+02 -1.43564e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61812e+04 -8.73828e+04 5.97136e+05 3.00714e+02 2.97649e+01 Constr. rmsd 3.18910e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17964999 vol min/aver 0.330! load imb.: force 10.9% pme mesh/force 1.056 Step Time 17965000 35930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50157e+03 2.40693e+04 1.79954e+04 1.72786e+02 3.45503e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60963e+04 -2.06887e+03 -2.58817e+05 6.17044e+02 -1.43978e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55834e+04 -8.83946e+04 5.97114e+05 2.97514e+02 -2.44205e+02 Constr. rmsd 3.07974e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17965999 vol min/aver 0.366! load imb.: force 10.2% pme mesh/force 1.124 Step Time 17966000 35932.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35170e+03 2.44869e+04 1.81440e+04 1.51588e+02 3.42765e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59147e+04 -1.65636e+03 -2.59382e+05 6.26836e+02 -1.43935e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60023e+04 -8.79329e+04 5.97200e+05 2.99756e+02 3.46159e+02 Constr. rmsd 3.00157e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17966999 vol min/aver 0.360! load imb.: force 9.8% pme mesh/force 1.110 Step Time 17967000 35934.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69439e+03 2.40505e+04 1.80445e+04 1.60092e+02 3.48031e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59061e+04 -1.67358e+03 -2.59416e+05 6.16364e+02 -1.44138e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49332e+04 -8.92046e+04 5.97280e+05 2.94034e+02 -4.46812e+02 Constr. rmsd 3.07560e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17967999 vol min/aver 0.368! load imb.: force 10.1% pme mesh/force 1.118 Step Time 17968000 35936.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60029e+03 2.41899e+04 1.82223e+04 1.76771e+02 3.60678e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60962e+04 -2.54634e+03 -2.58608e+05 6.29066e+02 -1.43633e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45116e+04 -8.91213e+04 5.97312e+05 2.91777e+02 1.00209e+02 Constr. rmsd 2.87342e-06 DD step 17968999 vol min/aver 0.351 load imb.: force 8.5% pme mesh/force 1.087 Step Time 17969000 35938.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58554e+03 2.43139e+04 1.80259e+04 1.53862e+02 3.43876e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61433e+04 -1.85816e+03 -2.59608e+05 6.38874e+02 -1.44166e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53765e+04 -8.87896e+04 5.97458e+05 2.96407e+02 -4.34170e+01 Constr. rmsd 2.94577e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17969999 vol min/aver 0.363! load imb.: force 8.4% pme mesh/force 1.139 Step Time 17970000 35940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48875e+03 2.39727e+04 1.81334e+04 2.11666e+02 3.47928e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62012e+04 -2.68891e+03 -2.58948e+05 6.98430e+02 -1.44451e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49476e+04 -8.95035e+04 5.97519e+05 2.94111e+02 3.67637e+01 Constr. rmsd 2.98339e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17970999 vol min/aver 0.343! load imb.: force 9.7% pme mesh/force 1.101 Step Time 17971000 35942.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57234e+03 2.43426e+04 1.79943e+04 1.58635e+02 3.46332e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61584e+04 -1.86878e+03 -2.59381e+05 6.32039e+02 -1.43928e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51676e+04 -8.87604e+04 5.97600e+05 2.95289e+02 -2.90218e+01 Constr. rmsd 2.95021e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17971999 vol min/aver 0.369! load imb.: force 11.0% pme mesh/force 1.125 Step Time 17972000 35944.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30612e+03 2.45155e+04 1.80899e+04 1.86725e+02 3.38756e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60669e+04 -2.40694e+03 -2.59405e+05 6.40259e+02 -1.44619e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47030e+04 -8.99160e+04 5.97792e+05 2.92802e+02 -4.62068e+02 Constr. rmsd 2.97080e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17972999 vol min/aver 0.349! load imb.: force 11.4% pme mesh/force 1.064 Step Time 17973000 35946.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48632e+03 2.42326e+04 1.80976e+04 1.61033e+02 3.49801e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63240e+04 -1.92396e+03 -2.59565e+05 6.47053e+02 -1.44042e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50892e+04 -8.89530e+04 5.97674e+05 2.94869e+02 -1.20286e+02 Constr. rmsd 3.09328e-06 DD step 17973999 vol min/aver 0.351 load imb.: force 15.1% pme mesh/force 1.077 Step Time 17974000 35948.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38070e+03 2.44121e+04 1.81350e+04 2.07087e+02 3.41155e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62337e+04 -2.53822e+03 -2.58785e+05 6.44404e+02 -1.43899e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57446e+04 -8.81542e+04 5.97813e+05 2.98377e+02 2.93667e+02 Constr. rmsd 3.05216e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17974999 vol min/aver 0.361! load imb.: force 12.8% pme mesh/force 1.114 Step Time 17975000 35950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67208e+03 2.43675e+04 1.78665e+04 2.04672e+02 3.44678e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61990e+04 -2.46884e+03 -2.58790e+05 6.63240e+02 -1.43839e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54357e+04 -8.84030e+04 5.97803e+05 2.96724e+02 2.37917e+02 Constr. rmsd 3.08125e-06 DD step 17975999 vol min/aver 0.362 load imb.: force 11.6% pme mesh/force 1.101 Step Time 17976000 35952.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36224e+03 2.44418e+04 1.79772e+04 1.65731e+02 3.41216e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61032e+04 -2.11740e+03 -2.59343e+05 6.46968e+02 -1.44351e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56708e+04 -8.86801e+04 5.97864e+05 2.97982e+02 -1.46368e+01 Constr. rmsd 3.05461e-06 DD step 17976999 vol min/aver 0.368 load imb.: force 10.6% pme mesh/force 1.097 Step Time 17977000 35954.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53955e+03 2.44077e+04 1.82110e+04 1.64860e+02 3.48804e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62103e+04 -2.00349e+03 -2.59327e+05 6.13566e+02 -1.43695e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53156e+04 -8.83797e+04 5.97824e+05 2.96081e+02 2.72818e+02 Constr. rmsd 3.07119e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17977999 vol min/aver 0.363! load imb.: force 8.7% pme mesh/force 1.096 Step Time 17978000 35956.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41212e+03 2.46031e+04 1.79155e+04 1.79462e+02 3.42186e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60309e+04 -1.76458e+03 -2.60061e+05 6.27468e+02 -1.44635e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41172e+04 -9.05179e+04 5.98037e+05 2.89666e+02 3.00560e+02 Constr. rmsd 2.88147e-06 DD step 17978999 vol min/aver 0.363 load imb.: force 14.5% pme mesh/force 1.033 Step Time 17979000 35958.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28632e+03 2.44712e+04 1.80720e+04 1.98399e+02 3.37711e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59666e+04 -3.05677e+03 -2.58181e+05 6.23437e+02 -1.44242e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54357e+04 -8.88066e+04 5.98055e+05 2.96724e+02 -5.30082e+01 Constr. rmsd 2.97428e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17979999 vol min/aver 0.345! load imb.: force 10.2% pme mesh/force 1.052 Step Time 17980000 35960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50357e+03 2.45984e+04 1.80909e+04 1.79549e+02 3.49385e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60767e+04 -2.47087e+03 -2.58672e+05 6.25777e+02 -1.43574e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53261e+04 -8.82481e+04 5.97988e+05 2.96137e+02 -9.57555e+01 Constr. rmsd 3.04406e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17980999 vol min/aver 0.340! load imb.: force 15.3% pme mesh/force 1.080 Step Time 17981000 35962.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43258e+03 2.42583e+04 1.79086e+04 1.71953e+02 3.52148e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60477e+04 -1.84732e+03 -2.59226e+05 6.52500e+02 -1.44080e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52884e+04 -8.87920e+04 5.98058e+05 2.95935e+02 5.96774e+02 Constr. rmsd 2.96372e-06 DD step 17981999 vol min/aver 0.351 load imb.: force 10.7% pme mesh/force 1.098 Step Time 17982000 35964.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36823e+03 2.45802e+04 1.78923e+04 2.11693e+02 3.36994e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58373e+04 -2.15801e+03 -2.59328e+05 6.40559e+02 -1.44586e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52225e+04 -8.93636e+04 5.98114e+05 2.95582e+02 -2.35247e+02 Constr. rmsd 3.03902e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17982999 vol min/aver 0.348! load imb.: force 11.5% pme mesh/force 1.084 Step Time 17983000 35966.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26177e+03 2.46983e+04 1.79329e+04 1.79393e+02 3.43238e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57956e+04 -2.30990e+03 -2.58873e+05 6.10944e+02 -1.44271e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50901e+04 -8.91813e+04 5.97995e+05 2.94874e+02 5.45309e+01 Constr. rmsd 3.08458e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17983999 vol min/aver 0.361! load imb.: force 15.1% pme mesh/force 1.101 Step Time 17984000 35968.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41164e+03 2.39962e+04 1.79865e+04 1.96709e+02 3.48396e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61619e+04 -1.71591e+03 -2.59765e+05 6.72769e+02 -1.44571e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53834e+04 -8.91880e+04 5.98064e+05 2.96444e+02 -1.85539e+02 Constr. rmsd 3.08982e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17984999 vol min/aver 0.348! load imb.: force 11.9% pme mesh/force 1.107 Step Time 17985000 35970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42182e+03 2.41906e+04 1.81522e+04 2.02873e+02 3.42022e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60036e+04 -2.18558e+03 -2.59138e+05 6.58374e+02 -1.44274e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59270e+04 -8.83473e+04 5.98161e+05 2.99353e+02 -2.43805e+02 Constr. rmsd 3.21163e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17985999 vol min/aver 0.362! load imb.: force 17.2% pme mesh/force 1.048 Step Time 17986000 35972.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40315e+03 2.42756e+04 1.80804e+04 1.89193e+02 3.46655e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56636e+04 -1.78922e+03 -2.58746e+05 6.26731e+02 -1.43830e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55302e+04 -8.82994e+04 5.98206e+05 2.97229e+02 5.60005e+02 Constr. rmsd 3.05942e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17986999 vol min/aver 0.359! load imb.: force 8.4% pme mesh/force 1.100 Step Time 17987000 35974.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52175e+03 2.45088e+04 1.80471e+04 2.10765e+02 3.45665e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57292e+04 -2.23471e+03 -2.58845e+05 6.61990e+02 -1.43944e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52220e+04 -8.87218e+04 5.98448e+05 2.95580e+02 2.93475e+02 Constr. rmsd 3.00959e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 17987999 vol min/aver 0.357! load imb.: force 13.9% pme mesh/force 1.108 Step Time 17988000 35976.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68552e+03 2.45036e+04 1.78812e+04 1.81772e+02 3.23221e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58026e+04 -1.98845e+03 -2.58893e+05 6.40833e+02 -1.43953e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53890e+04 -8.85645e+04 5.98501e+05 2.96474e+02 -1.10362e+00 Constr. rmsd 3.02479e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17988999 vol min/aver 0.365! load imb.: force 8.7% pme mesh/force 1.082 Step Time 17989000 35978.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48794e+03 2.45775e+04 1.80946e+04 1.76132e+02 3.53983e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58938e+04 -2.08550e+03 -2.58738e+05 6.69870e+02 -1.43384e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56150e+04 -8.77692e+04 5.98426e+05 2.97684e+02 1.79918e+02 Constr. rmsd 3.11002e-06 DD step 17989999 vol min/aver 0.350 load imb.: force 7.9% pme mesh/force 1.055 Step Time 17990000 35980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35062e+03 2.44816e+04 1.79669e+04 1.73619e+02 3.54391e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60563e+04 -2.06607e+03 -2.59525e+05 6.41424e+02 -1.44376e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54855e+04 -8.88907e+04 5.98423e+05 2.96990e+02 -2.36024e+02 Constr. rmsd 3.04245e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17990999 vol min/aver 0.362! load imb.: force 9.7% pme mesh/force 1.078 Step Time 17991000 35982.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38842e+03 2.42385e+04 1.78693e+04 1.95177e+02 3.45546e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60137e+04 -2.51635e+03 -2.58456e+05 6.35268e+02 -1.44176e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53575e+04 -8.88187e+04 5.98564e+05 2.96305e+02 2.29535e+01 Constr. rmsd 2.98459e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 17991999 vol min/aver 0.335! load imb.: force 12.9% pme mesh/force 1.073 Step Time 17992000 35984.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38121e+03 2.39658e+04 1.79726e+04 1.67079e+02 3.54235e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60413e+04 -1.93578e+03 -2.59261e+05 6.55275e+02 -1.44471e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48341e+04 -8.96368e+04 5.98412e+05 2.93503e+02 5.20874e+02 Constr. rmsd 3.06874e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 17992999 vol min/aver 0.335! load imb.: force 10.4% pme mesh/force 1.085 Step Time 17993000 35986.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36611e+03 2.42183e+04 1.80373e+04 1.79286e+02 3.43073e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62681e+04 -2.46978e+03 -2.59222e+05 6.38792e+02 -1.44553e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57970e+04 -8.87559e+04 5.98511e+05 2.98658e+02 -2.12988e+02 Constr. rmsd 2.97130e-06 DD step 17993999 vol min/aver 0.350 load imb.: force 13.9% pme mesh/force 1.080 Step Time 17994000 35988.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54020e+03 2.44028e+04 1.79514e+04 1.81176e+02 3.35183e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57339e+04 -2.30781e+03 -2.58582e+05 6.42522e+02 -1.44086e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54899e+04 -8.85960e+04 5.98442e+05 2.97014e+02 -6.44861e+00 Constr. rmsd 3.14245e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17994999 vol min/aver 0.360! load imb.: force 11.7% pme mesh/force 1.104 Step Time 17995000 35990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62434e+03 2.44297e+04 1.80757e+04 2.03874e+02 3.41413e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60866e+04 -2.88374e+03 -2.57678e+05 6.50699e+02 -1.43076e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46678e+04 -8.84084e+04 5.98520e+05 2.92613e+02 -6.46968e+01 Constr. rmsd 2.93898e-06 DD step 17995999 vol min/aver 0.332 load imb.: force 13.3% pme mesh/force 1.112 Step Time 17996000 35992.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41769e+03 2.45710e+04 1.81324e+04 2.18015e+02 3.40831e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60174e+04 -2.41385e+03 -2.59095e+05 6.07085e+02 -1.44137e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51228e+04 -8.90139e+04 5.98628e+05 2.95049e+02 4.03562e+02 Constr. rmsd 2.95048e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17996999 vol min/aver 0.350! load imb.: force 10.1% pme mesh/force 1.096 Step Time 17997000 35994.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50404e+03 2.41014e+04 1.80221e+04 1.90685e+02 3.44168e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60597e+04 -2.44154e+03 -2.58644e+05 6.23453e+02 -1.44142e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48101e+04 -8.93321e+04 5.98548e+05 2.93375e+02 -1.77043e+02 Constr. rmsd 3.02073e-06 DD step 17997999 vol min/aver 0.345 load imb.: force 12.2% pme mesh/force 1.078 Step Time 17998000 35996.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40812e+03 2.41565e+04 1.80597e+04 2.05541e+02 3.45305e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61506e+04 -1.79056e+03 -2.59848e+05 5.90011e+02 -1.44615e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49700e+04 -8.96454e+04 5.98569e+05 2.94231e+02 -1.11801e+02 Constr. rmsd 2.89977e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17998999 vol min/aver 0.333! load imb.: force 7.9% pme mesh/force 1.096 Step Time 17999000 35998.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52842e+03 2.42530e+04 1.79939e+04 1.73782e+02 3.48116e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58476e+04 -2.06080e+03 -2.59424e+05 6.58657e+02 -1.44548e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53162e+04 -8.92316e+04 5.98672e+05 2.96084e+02 -4.84108e+00 Constr. rmsd 2.95139e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17999999 vol min/aver 0.345! load imb.: force 11.8% pme mesh/force 1.069 Step Time 18000000 36000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43436e+03 2.43633e+04 1.81514e+04 2.12514e+02 3.42441e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58571e+04 -2.00135e+03 -2.59154e+05 6.09515e+02 -1.44103e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55155e+04 -8.85877e+04 5.98848e+05 2.97151e+02 -2.62290e+02 Constr. rmsd 2.99949e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18000999 vol min/aver 0.339! load imb.: force 12.3% pme mesh/force 1.078 Step Time 18001000 36002.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53208e+03 2.42295e+04 1.80437e+04 1.79489e+02 3.42046e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57222e+04 -2.34833e+03 -2.59202e+05 6.59276e+02 -1.44764e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54836e+04 -8.92803e+04 5.98989e+05 2.96980e+02 1.98513e+02 Constr. rmsd 3.05249e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18001999 vol min/aver 0.360! load imb.: force 14.3% pme mesh/force 1.080 Step Time 18002000 36004.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42059e+03 2.45889e+04 1.80961e+04 2.11893e+02 3.44643e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56857e+04 -2.23790e+03 -2.59146e+05 6.36237e+02 -1.44298e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49417e+04 -8.93559e+04 5.99004e+05 2.94080e+02 -2.59957e+02 Constr. rmsd 2.93771e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18002999 vol min/aver 0.361! load imb.: force 11.0% pme mesh/force 1.102 Step Time 18003000 36006.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62156e+03 2.44135e+04 1.80456e+04 2.05407e+02 3.30033e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55240e+04 -2.26819e+03 -2.58895e+05 6.09965e+02 -1.44443e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57449e+04 -8.86979e+04 5.98937e+05 2.98379e+02 -7.23135e+02 Constr. rmsd 3.05539e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18003999 vol min/aver 0.360! load imb.: force 10.9% pme mesh/force 1.039 Step Time 18004000 36008.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39016e+03 2.38476e+04 1.81540e+04 1.52018e+02 3.54694e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59618e+04 -2.70346e+03 -2.59220e+05 6.14947e+02 -1.45256e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50548e+04 -9.02011e+04 5.98917e+05 2.94685e+02 1.28935e+02 Constr. rmsd 3.03733e-06 DD step 18004999 vol min/aver 0.374 load imb.: force 9.4% pme mesh/force 1.093 Step Time 18005000 36010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43198e+03 2.43706e+04 1.80182e+04 2.21350e+02 3.45290e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58720e+04 -2.49393e+03 -2.58965e+05 6.44162e+02 -1.44448e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46870e+04 -8.97608e+04 5.99052e+05 2.92716e+02 1.96723e+02 Constr. rmsd 3.08182e-06 DD step 18005999 vol min/aver 0.366 load imb.: force 8.8% pme mesh/force 1.076 Step Time 18006000 36012.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32458e+03 2.41677e+04 1.79217e+04 2.01465e+02 3.35079e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59545e+04 -1.54602e+03 -2.60332e+05 6.09430e+02 -1.45348e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47194e+04 -9.06283e+04 5.99024e+05 2.92890e+02 1.21934e+02 Constr. rmsd 2.96896e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18006999 vol min/aver 0.342! load imb.: force 10.9% pme mesh/force 1.057 Step Time 18007000 36014.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59467e+03 2.41853e+04 1.80055e+04 1.67589e+02 3.49093e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59325e+04 -2.43152e+03 -2.58999e+05 6.36505e+02 -1.44418e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52855e+04 -8.91320e+04 5.98979e+05 2.95920e+02 1.36747e+02 Constr. rmsd 3.03248e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18007999 vol min/aver 0.346! load imb.: force 11.8% pme mesh/force 1.106 Step Time 18008000 36016.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38895e+03 2.41319e+04 1.80982e+04 1.70033e+02 3.62496e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59924e+04 -2.48685e+03 -2.58929e+05 6.11807e+02 -1.44398e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49797e+04 -8.94178e+04 5.99039e+05 2.94283e+02 3.83114e+02 Constr. rmsd 3.07166e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18008999 vol min/aver 0.361! load imb.: force 10.4% pme mesh/force 1.065 Step Time 18009000 36018.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55113e+03 2.44874e+04 1.79926e+04 1.95662e+02 3.42090e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58451e+04 -2.10643e+03 -2.59488e+05 5.84738e+02 -1.44517e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47373e+04 -8.97799e+04 5.99115e+05 2.92985e+02 4.19593e+02 Constr. rmsd 2.99005e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18009999 vol min/aver 0.354! load imb.: force 12.8% pme mesh/force 1.091 Step Time 18010000 36020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54189e+03 2.44559e+04 1.79620e+04 1.68109e+02 3.40428e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56436e+04 -2.31816e+03 -2.58543e+05 6.62538e+02 -1.44023e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51640e+04 -8.88587e+04 5.99165e+05 2.95270e+02 -9.27084e+00 Constr. rmsd 2.99874e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18010999 vol min/aver 0.344! load imb.: force 9.8% pme mesh/force 1.065 Step Time 18011000 36022.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32315e+03 2.41079e+04 1.81801e+04 2.06261e+02 3.46720e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58407e+04 -2.24050e+03 -2.59143e+05 6.53600e+02 -1.44605e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51506e+04 -8.94543e+04 5.99260e+05 2.95198e+02 -6.79306e+00 Constr. rmsd 3.06870e-06 DD step 18011999 vol min/aver 0.352 load imb.: force 10.6% pme mesh/force 1.034 Step Time 18012000 36024.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33120e+03 2.45638e+04 1.80194e+04 1.43356e+02 3.49730e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61352e+04 -2.10845e+03 -2.59190e+05 6.43446e+02 -1.43965e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53370e+04 -8.86281e+04 5.99295e+05 2.96195e+02 2.50437e+02 Constr. rmsd 3.01453e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18012999 vol min/aver 0.360! load imb.: force 10.9% pme mesh/force 1.100 Step Time 18013000 36026.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57576e+03 2.39831e+04 1.79442e+04 1.38641e+02 3.36616e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59145e+04 -2.47086e+03 -2.58750e+05 6.14603e+02 -1.44684e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55289e+04 -8.91548e+04 5.99211e+05 2.97223e+02 -2.19263e+02 Constr. rmsd 2.84801e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18013999 vol min/aver 0.366! load imb.: force 8.8% pme mesh/force 1.063 Step Time 18014000 36028.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51749e+03 2.42985e+04 1.80913e+04 2.00890e+02 3.50984e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60206e+04 -2.48274e+03 -2.58820e+05 6.62269e+02 -1.44002e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46562e+04 -8.93457e+04 5.99293e+05 2.92551e+02 -3.83969e+02 Constr. rmsd 2.93556e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18014999 vol min/aver 0.342! load imb.: force 10.9% pme mesh/force 1.029 Step Time 18015000 36030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45410e+03 2.43040e+04 1.82509e+04 1.58226e+02 3.47672e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59195e+04 -2.67673e+03 -2.58528e+05 6.20227e+02 -1.44022e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48727e+04 -8.91488e+04 5.99399e+05 2.93710e+02 1.88600e+01 Constr. rmsd 3.02155e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18015999 vol min/aver 0.356! load imb.: force 12.8% pme mesh/force 1.086 Step Time 18016000 36032.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70170e+03 2.44862e+04 1.81689e+04 1.54457e+02 3.56708e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57730e+04 -2.27436e+03 -2.58537e+05 6.13008e+02 -1.43347e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56551e+04 -8.76917e+04 5.99376e+05 2.97898e+02 9.29120e+01 Constr. rmsd 2.98704e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18016999 vol min/aver 0.349! load imb.: force 10.5% pme mesh/force 1.079 Step Time 18017000 36034.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57803e+03 2.43406e+04 1.79668e+04 1.94553e+02 3.40374e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57429e+04 -1.68452e+03 -2.59415e+05 6.23654e+02 -1.44250e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53937e+04 -8.88558e+04 5.99418e+05 2.96499e+02 -2.85336e+02 Constr. rmsd 3.10867e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 18017999 vol min/aver 0.346! load imb.: force 11.7% pme mesh/force 1.070 Step Time 18018000 36036.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.79394e+03 2.44455e+04 1.82003e+04 1.95109e+02 3.34075e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57825e+04 -2.21664e+03 -2.59089e+05 5.99233e+02 -1.43948e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53516e+04 -8.85969e+04 5.99471e+05 2.96274e+02 -3.94913e+02 Constr. rmsd 2.85677e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18018999 vol min/aver 0.338! load imb.: force 12.0% pme mesh/force 1.069 Step Time 18019000 36038.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41850e+03 2.39641e+04 1.78570e+04 1.90403e+02 3.36698e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57619e+04 -2.24115e+03 -2.59457e+05 6.10191e+02 -1.45529e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51713e+04 -9.03576e+04 5.99550e+05 2.95308e+02 1.00356e+02 Constr. rmsd 2.97214e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18019999 vol min/aver 0.336! load imb.: force 8.3% pme mesh/force 1.068 Step Time 18020000 36040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58584e+03 2.44156e+04 1.80607e+04 1.92033e+02 3.40038e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57124e+04 -2.07817e+03 -2.59184e+05 6.48321e+02 -1.44247e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50620e+04 -8.91846e+04 5.99644e+05 2.94724e+02 2.32958e+02 Constr. rmsd 2.95708e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18020999 vol min/aver 0.356! load imb.: force 12.1% pme mesh/force 1.090 Step Time 18021000 36042.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36647e+03 2.41330e+04 1.80946e+04 1.77292e+02 3.49026e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57065e+04 -2.14676e+03 -2.59518e+05 6.56321e+02 -1.45040e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49837e+04 -9.00562e+04 5.99730e+05 2.94304e+02 3.76301e+02 Constr. rmsd 3.00137e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 18021999 vol min/aver 0.346! load imb.: force 10.8% pme mesh/force 1.114 Step Time 18022000 36044.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51443e+03 2.39900e+04 1.79245e+04 1.87503e+02 3.50423e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58385e+04 -2.03867e+03 -2.59516e+05 6.09383e+02 -1.44986e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50808e+04 -8.99054e+04 5.99516e+05 2.94824e+02 2.45482e+02 Constr. rmsd 2.95213e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18022999 vol min/aver 0.343! load imb.: force 10.2% pme mesh/force 1.057 Step Time 18023000 36046.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51236e+03 2.41639e+04 1.79392e+04 2.01794e+02 3.44569e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57057e+04 -2.32864e+03 -2.59181e+05 6.39999e+02 -1.44901e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51685e+04 -8.97330e+04 5.99563e+05 2.95293e+02 5.50407e+01 Constr. rmsd 3.02358e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 18023999 vol min/aver 0.360! load imb.: force 15.5% pme mesh/force 1.089 Step Time 18024000 36048.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43944e+03 2.43843e+04 1.79083e+04 1.71716e+02 3.38332e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56134e+04 -1.44351e+03 -2.59769e+05 6.37384e+02 -1.44675e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45013e+04 -9.01737e+04 5.99730e+05 2.91722e+02 4.72494e+02 Constr. rmsd 2.91155e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18024999 vol min/aver 0.338! load imb.: force 11.7% pme mesh/force 1.108 Step Time 18025000 36050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49975e+03 2.42524e+04 1.80404e+04 2.05977e+02 3.45640e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58150e+04 -1.60838e+03 -2.59910e+05 5.84559e+02 -1.44664e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45071e+04 -9.01567e+04 5.99751e+05 2.91753e+02 1.93612e+02 Constr. rmsd 2.89613e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18025999 vol min/aver 0.333! load imb.: force 10.0% pme mesh/force 1.121 Step Time 18026000 36052.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53164e+03 2.41448e+04 1.79719e+04 2.12677e+02 3.45131e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59456e+04 -2.16337e+03 -2.59853e+05 6.31657e+02 -1.45127e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54141e+04 -8.97128e+04 5.99786e+05 2.96608e+02 -4.02869e+02 Constr. rmsd 2.89648e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18026999 vol min/aver 0.330! load imb.: force 13.6% pme mesh/force 1.067 Step Time 18027000 36054.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45648e+03 2.41751e+04 1.81047e+04 1.78686e+02 3.45120e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58964e+04 -1.84689e+03 -2.59398e+05 6.20324e+02 -1.44362e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43507e+04 -9.00111e+04 5.99950e+05 2.90916e+02 9.09728e+01 Constr. rmsd 2.98554e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18027999 vol min/aver 0.333! load imb.: force 14.3% pme mesh/force 1.060 Step Time 18028000 36056.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48647e+03 2.42382e+04 1.81376e+04 1.90693e+02 3.47895e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59426e+04 -2.53790e+03 -2.59359e+05 6.09286e+02 -1.44813e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48780e+04 -8.99353e+04 6.00032e+05 2.93739e+02 -1.46395e+02 Constr. rmsd 3.04985e-06 DD step 18028999 vol min/aver 0.328 load imb.: force 9.1% pme mesh/force 1.059 Step Time 18029000 36058.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46985e+03 2.42282e+04 1.78584e+04 1.59069e+02 3.35247e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58204e+04 -1.82951e+03 -2.59767e+05 6.44986e+02 -1.45063e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49493e+04 -9.01140e+04 5.99978e+05 2.94120e+02 9.14868e+01 Constr. rmsd 2.88125e-06 DD step 18029999 vol min/aver 0.335 load imb.: force 9.8% pme mesh/force 1.100 Step Time 18030000 36060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55113e+03 2.44419e+04 1.81243e+04 1.79326e+02 3.25464e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56581e+04 -2.02527e+03 -2.59531e+05 5.79094e+02 -1.44768e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51101e+04 -8.96578e+04 6.00024e+05 2.94981e+02 -3.59133e+02 Constr. rmsd 2.93216e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18030999 vol min/aver 0.342! load imb.: force 13.3% pme mesh/force 1.079 Step Time 18031000 36062.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47348e+03 2.42657e+04 1.79774e+04 2.30248e+02 3.42567e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58021e+04 -2.11408e+03 -2.59030e+05 5.88620e+02 -1.44381e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52947e+04 -8.90868e+04 6.00076e+05 2.95969e+02 -1.93686e+02 Constr. rmsd 2.97490e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18031999 vol min/aver 0.330! load imb.: force 10.8% pme mesh/force 1.113 Step Time 18032000 36064.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42125e+03 2.46546e+04 1.79359e+04 2.05822e+02 3.44397e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58709e+04 -2.40166e+03 -2.58964e+05 5.97223e+02 -1.44236e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56418e+04 -8.85945e+04 6.00190e+05 2.97827e+02 1.70628e+02 Constr. rmsd 3.03685e-06 DD step 18032999 vol min/aver 0.317 load imb.: force 10.7% pme mesh/force 1.092 Step Time 18033000 36066.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47406e+03 2.42125e+04 1.78790e+04 1.88121e+02 3.41723e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57922e+04 -2.30423e+03 -2.59667e+05 6.08583e+02 -1.45400e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52898e+04 -9.01100e+04 6.00250e+05 2.95943e+02 2.27801e+02 Constr. rmsd 3.04915e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 18033999 vol min/aver 0.344! load imb.: force 9.0% pme mesh/force 1.084 Step Time 18034000 36068.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62393e+03 2.43239e+04 1.80234e+04 1.60807e+02 3.52261e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55965e+04 -1.76632e+03 -2.59127e+05 6.56888e+02 -1.43986e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44844e+04 -8.95011e+04 6.00335e+05 2.91632e+02 5.36178e+02 Constr. rmsd 2.95180e-06 DD step 18034999 vol min/aver 0.306 load imb.: force 17.0% pme mesh/force 1.059 Step Time 18035000 36070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59065e+03 2.46971e+04 1.79055e+04 2.00542e+02 3.41862e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56256e+04 -2.07498e+03 -2.58272e+05 6.09067e+02 -1.43300e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58069e+04 -8.74935e+04 6.00266e+05 2.98711e+02 2.05212e+02 Constr. rmsd 2.92445e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18035999 vol min/aver 0.314! load imb.: force 10.7% pme mesh/force 1.076 Step Time 18036000 36072.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54705e+03 2.39836e+04 1.81990e+04 2.00706e+02 3.44922e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55841e+04 -2.86926e+03 -2.57778e+05 6.41116e+02 -1.44042e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54588e+04 -8.85836e+04 6.00190e+05 2.96848e+02 -8.94397e+01 Constr. rmsd 3.01203e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18036999 vol min/aver 0.319! load imb.: force 13.3% pme mesh/force 1.060 Step Time 18037000 36074.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56848e+03 2.41849e+04 1.78945e+04 1.87549e+02 3.43948e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57084e+04 -2.60097e+03 -2.58196e+05 6.20288e+02 -1.44193e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55503e+04 -8.86425e+04 6.00149e+05 2.97337e+02 -4.73290e+02 Constr. rmsd 2.98262e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18037999 vol min/aver 0.328! load imb.: force 12.5% pme mesh/force 1.092 Step Time 18038000 36076.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55837e+03 2.42995e+04 1.79729e+04 1.92621e+02 3.32728e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53966e+04 -1.55013e+03 -2.59036e+05 6.09501e+02 -1.44230e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54532e+04 -8.87766e+04 6.00112e+05 2.96817e+02 -2.01839e+02 Constr. rmsd 2.97541e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18038999 vol min/aver 0.338! load imb.: force 13.5% pme mesh/force 1.098 Step Time 18039000 36078.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49759e+03 2.43964e+04 1.79501e+04 1.57307e+02 3.42176e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55014e+04 -2.67851e+03 -2.57852e+05 6.34033e+02 -1.43972e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49041e+04 -8.90681e+04 6.00300e+05 2.93878e+02 -3.15847e+02 Constr. rmsd 2.95449e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18039999 vol min/aver 0.345! load imb.: force 16.3% pme mesh/force 1.063 Step Time 18040000 36080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40906e+03 2.43590e+04 1.80755e+04 1.97740e+02 3.39827e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53774e+04 -2.99735e+03 -2.58056e+05 6.13813e+02 -1.44622e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55955e+04 -8.90270e+04 6.00458e+05 2.97579e+02 1.87071e+02 Constr. rmsd 2.98688e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18040999 vol min/aver 0.326! load imb.: force 12.5% pme mesh/force 1.061 Step Time 18041000 36082.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50039e+03 2.42374e+04 1.78888e+04 1.68663e+02 3.34826e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57346e+04 -2.69078e+03 -2.58781e+05 6.39903e+02 -1.44954e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51919e+04 -8.97619e+04 6.00581e+05 2.95419e+02 -2.91288e+01 Constr. rmsd 2.90965e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 18041999 vol min/aver 0.315! load imb.: force 9.9% pme mesh/force 1.062 Step Time 18042000 36084.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42758e+03 2.42175e+04 1.82295e+04 2.09881e+02 3.40656e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54863e+04 -2.19533e+03 -2.59037e+05 6.13429e+02 -1.44641e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54192e+04 -8.92221e+04 6.00554e+05 2.96635e+02 2.46097e+02 Constr. rmsd 2.99640e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18042999 vol min/aver 0.324! load imb.: force 8.2% pme mesh/force 1.095 Step Time 18043000 36086.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50202e+03 2.42908e+04 1.79606e+04 1.82006e+02 3.43228e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54831e+04 -2.28612e+03 -2.58623e+05 6.47189e+02 -1.44411e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56167e+04 -8.87944e+04 6.00532e+05 2.97693e+02 1.73322e+02 Constr. rmsd 3.04364e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 18043999 vol min/aver 0.315! load imb.: force 12.3% pme mesh/force 1.109 Step Time 18044000 36088.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31600e+03 2.45450e+04 1.82689e+04 1.48765e+02 3.45011e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55071e+04 -2.36580e+03 -2.58837e+05 6.73933e+02 -1.44293e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54351e+04 -8.88577e+04 6.00514e+05 2.96721e+02 4.29551e+02 Constr. rmsd 2.88509e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 18044999 vol min/aver 0.313! load imb.: force 10.5% pme mesh/force 1.060 Step Time 18045000 36090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43827e+03 2.46074e+04 1.81372e+04 1.83016e+02 3.42625e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54732e+04 -2.49866e+03 -2.58398e+05 6.71709e+02 -1.43959e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55489e+04 -8.84104e+04 6.00669e+05 2.97330e+02 -4.15626e+02 Constr. rmsd 3.00399e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18045999 vol min/aver 0.317! load imb.: force 10.0% pme mesh/force 1.092 Step Time 18046000 36092.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53774e+03 2.45925e+04 1.82213e+04 1.64938e+02 3.48800e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53513e+04 -1.80090e+03 -2.58174e+05 6.03035e+02 -1.43016e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49887e+04 -8.80269e+04 6.00659e+05 2.94331e+02 5.78880e+02 Constr. rmsd 2.97996e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18046999 vol min/aver 0.345! load imb.: force 10.7% pme mesh/force 1.077 Step Time 18047000 36094.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28161e+03 2.41017e+04 1.79725e+04 1.68854e+02 3.37229e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56656e+04 -2.06596e+03 -2.58958e+05 6.53432e+02 -1.44808e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53567e+04 -8.94512e+04 6.00652e+05 2.96301e+02 -4.11650e+02 Constr. rmsd 2.99752e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18047999 vol min/aver 0.328! load imb.: force 9.0% pme mesh/force 1.147 Step Time 18048000 36096.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41178e+03 2.38625e+04 1.79744e+04 2.07280e+02 3.51936e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58230e+04 -2.08369e+03 -2.59029e+05 6.29950e+02 -1.44684e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43816e+04 -9.03025e+04 6.00705e+05 2.91082e+02 1.18340e+02 Constr. rmsd 2.79502e-06 DD step 18048999 vol min/aver 0.307 load imb.: force 8.4% pme mesh/force 1.074 Step Time 18049000 36098.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71251e+03 2.45265e+04 1.81081e+04 1.97897e+02 3.39341e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55424e+04 -2.52147e+03 -2.58511e+05 6.33878e+02 -1.43918e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49047e+04 -8.90132e+04 6.00775e+05 2.93882e+02 5.65625e+01 Constr. rmsd 2.95929e-06 DD step 18049999 vol min/aver 0.325 load imb.: force 14.2% pme mesh/force 1.071 Step Time 18050000 36100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59550e+03 2.42903e+04 1.81439e+04 1.70637e+02 3.47380e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57528e+04 -2.31009e+03 -2.58498e+05 6.07661e+02 -1.43773e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55859e+04 -8.81871e+04 6.00797e+05 2.97528e+02 9.01026e+01 Constr. rmsd 3.17131e-06 DD step 18050999 vol min/aver 0.327 load imb.: force 16.4% pme mesh/force 1.034 Step Time 18051000 36102.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45477e+03 2.46913e+04 1.80205e+04 2.13817e+02 3.38146e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56346e+04 -2.07470e+03 -2.58303e+05 6.33404e+02 -1.43347e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52608e+04 -8.80867e+04 6.00931e+05 2.95787e+02 8.62356e+01 Constr. rmsd 3.04198e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18051999 vol min/aver 0.310! load imb.: force 14.4% pme mesh/force 1.037 Step Time 18052000 36104.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47056e+03 2.43225e+04 1.80891e+04 1.73476e+02 3.48378e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58072e+04 -1.67141e+03 -2.59642e+05 6.41053e+02 -1.44326e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57851e+04 -8.85405e+04 6.00940e+05 2.98594e+02 4.65277e+02 Constr. rmsd 3.18897e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18052999 vol min/aver 0.325! load imb.: force 10.3% pme mesh/force 1.115 Step Time 18053000 36106.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34459e+03 2.44285e+04 1.81208e+04 1.97238e+02 3.51329e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58424e+04 -2.31105e+03 -2.59316e+05 6.40657e+02 -1.44540e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55087e+04 -8.90315e+04 6.01008e+05 2.97114e+02 3.52461e+02 Constr. rmsd 2.88390e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18053999 vol min/aver 0.327! load imb.: force 10.2% pme mesh/force 1.086 Step Time 18054000 36108.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28706e+03 2.44794e+04 1.80462e+04 1.93915e+02 3.55179e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59593e+04 -1.50337e+03 -2.60231e+05 6.21804e+02 -1.44594e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43785e+04 -9.02159e+04 6.01129e+05 2.91065e+02 5.62330e+02 Constr. rmsd 2.92344e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18054999 vol min/aver 0.350! load imb.: force 10.8% pme mesh/force 1.105 Step Time 18055000 36110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58005e+03 2.39911e+04 1.79828e+04 1.82382e+02 3.41975e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59784e+04 -2.50546e+03 -2.59346e+05 6.07856e+02 -1.45110e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55964e+04 -8.95131e+04 6.01083e+05 2.97584e+02 2.56613e+01 Constr. rmsd 3.00681e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 18055999 vol min/aver 0.360! load imb.: force 9.2% pme mesh/force 1.100 Step Time 18056000 36112.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45322e+03 2.41687e+04 1.81498e+04 1.73685e+02 3.48011e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62511e+04 -2.97724e+03 -2.58851e+05 6.14944e+02 -1.44537e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49837e+04 -8.95533e+04 6.01110e+05 2.94304e+02 5.87773e+01 Constr. rmsd 2.88580e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18056999 vol min/aver 0.354! load imb.: force 12.1% pme mesh/force 1.039 Step Time 18057000 36114.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46424e+03 2.42891e+04 1.81363e+04 1.81804e+02 3.39280e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60457e+04 -3.17319e+03 -2.58622e+05 6.09140e+02 -1.44676e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45687e+04 -9.01076e+04 6.01345e+05 2.92083e+02 -4.03671e+01 Constr. rmsd 2.91781e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18057999 vol min/aver 0.346! load imb.: force 13.8% pme mesh/force 1.084 Step Time 18058000 36116.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51501e+03 2.45896e+04 1.81478e+04 1.62602e+02 3.35131e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58765e+04 -2.41626e+03 -2.58392e+05 5.99833e+02 -1.43566e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50861e+04 -8.84795e+04 6.01206e+05 2.94852e+02 -3.95627e+00 Constr. rmsd 3.08423e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 18058999 vol min/aver 0.347! load imb.: force 11.3% pme mesh/force 1.058 Step Time 18059000 36118.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35692e+03 2.42416e+04 1.81496e+04 1.77145e+02 3.43501e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59908e+04 -2.78749e+03 -2.58397e+05 6.39200e+02 -1.44194e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54072e+04 -8.87870e+04 6.01124e+05 2.96571e+02 -1.35502e+02 Constr. rmsd 3.04903e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 18059999 vol min/aver 0.353! load imb.: force 12.3% pme mesh/force 1.080 Step Time 18060000 36120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52029e+03 2.43918e+04 1.80097e+04 1.81458e+02 3.50000e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60318e+04 -2.56214e+03 -2.58754e+05 6.38224e+02 -1.44042e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53701e+04 -8.86724e+04 6.01333e+05 2.96373e+02 4.38182e+02 Constr. rmsd 2.91822e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18060999 vol min/aver 0.352! load imb.: force 10.8% pme mesh/force 1.087 Step Time 18061000 36122.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39196e+03 2.43432e+04 1.80512e+04 2.05075e+02 3.41110e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59421e+04 -2.08474e+03 -2.59394e+05 6.12555e+02 -1.44522e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60641e+04 -8.84578e+04 6.01287e+05 3.00087e+02 3.69091e+02 Constr. rmsd 3.17064e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18061999 vol min/aver 0.353! load imb.: force 8.6% pme mesh/force 1.104 Step Time 18062000 36124.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44992e+03 2.42424e+04 1.80390e+04 1.84544e+02 3.46856e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61547e+04 -2.54019e+03 -2.58326e+05 6.26444e+02 -1.43701e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53066e+04 -8.83943e+04 6.01028e+05 2.96033e+02 -2.05586e+02 Constr. rmsd 3.02965e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18062999 vol min/aver 0.346! load imb.: force 13.9% pme mesh/force 1.090 Step Time 18063000 36126.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30431e+03 2.43945e+04 1.79986e+04 1.87959e+02 3.41806e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60486e+04 -1.83328e+03 -2.59450e+05 6.13538e+02 -1.44317e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54757e+04 -8.88418e+04 6.01157e+05 2.96938e+02 2.65134e+02 Constr. rmsd 2.89347e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 18063999 vol min/aver 0.351! load imb.: force 9.7% pme mesh/force 1.106 Step Time 18064000 36128.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53748e+03 2.45541e+04 1.81136e+04 2.06359e+02 3.45101e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60123e+04 -2.27600e+03 -2.58473e+05 6.72244e+02 -1.43202e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51551e+04 -8.80464e+04 6.01186e+05 2.95222e+02 -4.36944e+02 Constr. rmsd 2.98437e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18064999 vol min/aver 0.360! load imb.: force 12.4% pme mesh/force 1.113 Step Time 18065000 36130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61163e+03 2.43477e+04 1.81500e+04 2.13535e+02 3.46357e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59147e+04 -2.60803e+03 -2.58220e+05 6.57451e+02 -1.43470e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48547e+04 -8.86150e+04 6.01259e+05 2.93614e+02 2.66766e+02 Constr. rmsd 2.83580e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18065999 vol min/aver 0.351! load imb.: force 13.0% pme mesh/force 1.049 Step Time 18066000 36132.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67980e+03 2.46015e+04 1.80708e+04 1.84153e+02 3.47217e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57906e+04 -1.91891e+03 -2.59445e+05 6.61228e+02 -1.43904e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47553e+04 -8.91485e+04 6.01364e+05 2.93082e+02 1.97263e+01 Constr. rmsd 2.96183e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18066999 vol min/aver 0.348! load imb.: force 10.2% pme mesh/force 1.068 Step Time 18067000 36134.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41507e+03 2.43275e+04 1.80957e+04 1.67386e+02 3.45433e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57587e+04 -1.75374e+03 -2.59518e+05 6.59797e+02 -1.44394e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54798e+04 -8.89140e+04 6.01510e+05 2.96960e+02 5.13334e+02 Constr. rmsd 3.02225e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18067999 vol min/aver 0.335! load imb.: force 10.6% pme mesh/force 1.059 Step Time 18068000 36136.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58411e+03 2.42413e+04 1.80682e+04 2.06508e+02 3.39010e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57734e+04 -1.99373e+03 -2.59263e+05 6.55809e+02 -1.44337e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50271e+04 -8.93098e+04 6.01393e+05 2.94537e+02 -3.54766e+02 Constr. rmsd 2.95557e-06 DD step 18068999 vol min/aver 0.331 load imb.: force 9.5% pme mesh/force 1.071 Step Time 18069000 36138.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34533e+03 2.43160e+04 1.82316e+04 1.75048e+02 3.50214e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56924e+04 -2.33346e+03 -2.59015e+05 6.25124e+02 -1.44461e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49392e+04 -8.95220e+04 6.01458e+05 2.94066e+02 1.95148e+02 Constr. rmsd 3.03213e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18069999 vol min/aver 0.357! load imb.: force 9.5% pme mesh/force 1.105 Step Time 18070000 36140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28014e+03 2.46453e+04 1.80192e+04 1.56248e+02 3.52039e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57183e+04 -2.11069e+03 -2.58139e+05 6.56404e+02 -1.43254e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55300e+04 -8.77238e+04 6.01521e+05 2.97228e+02 -2.80924e+00 Constr. rmsd 3.05568e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 18070999 vol min/aver 0.348! load imb.: force 12.8% pme mesh/force 1.085 Step Time 18071000 36142.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42381e+03 2.44033e+04 1.79774e+04 1.68515e+02 3.38459e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56409e+04 -2.77389e+03 -2.58515e+05 6.02073e+02 -1.44688e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53656e+04 -8.93225e+04 6.01724e+05 2.96349e+02 3.84302e+02 Constr. rmsd 2.94497e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18071999 vol min/aver 0.375! load imb.: force 11.5% pme mesh/force 1.117 Step Time 18072000 36144.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42181e+03 2.45294e+04 1.81118e+04 1.86315e+02 3.44657e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56260e+04 -2.51673e+03 -2.58649e+05 6.30046e+02 -1.44214e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57088e+04 -8.85053e+04 6.01854e+05 2.98186e+02 5.41109e+02 Constr. rmsd 3.01507e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18072999 vol min/aver 0.375! load imb.: force 11.0% pme mesh/force 1.083 Step Time 18073000 36146.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35667e+03 2.41177e+04 1.80961e+04 1.68002e+02 3.48907e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58783e+04 -2.49762e+03 -2.59309e+05 6.31117e+02 -1.45070e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62612e+04 -8.88089e+04 6.01830e+05 3.01142e+02 3.53139e+02 Constr. rmsd 2.92396e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18073999 vol min/aver 0.356! load imb.: force 12.6% pme mesh/force 1.036 Step Time 18074000 36148.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62364e+03 2.44338e+04 1.80407e+04 1.97678e+02 3.42933e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57795e+04 -2.88052e+03 -2.58719e+05 5.83743e+02 -1.44511e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55031e+04 -8.90083e+04 6.01829e+05 2.97084e+02 -4.64637e+02 Constr. rmsd 2.99700e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18074999 vol min/aver 0.357! load imb.: force 9.8% pme mesh/force 1.076 Step Time 18075000 36150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50195e+03 2.41122e+04 1.80655e+04 1.90219e+02 3.59014e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59654e+04 -2.53692e+03 -2.58635e+05 6.13396e+02 -1.44133e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57464e+04 -8.83870e+04 6.01802e+05 2.98387e+02 4.21146e+01 Constr. rmsd 3.06177e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18075999 vol min/aver 0.358! load imb.: force 9.9% pme mesh/force 1.084 Step Time 18076000 36152.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49021e+03 2.45816e+04 1.79397e+04 1.77131e+02 3.54801e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58141e+04 -3.16721e+03 -2.58201e+05 7.00008e+02 -1.44118e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52370e+04 -8.88809e+04 6.01889e+05 2.95660e+02 6.16238e+01 Constr. rmsd 2.98477e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18076999 vol min/aver 0.356! load imb.: force 11.8% pme mesh/force 1.075 Step Time 18077000 36154.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34134e+03 2.44699e+04 1.81399e+04 1.69768e+02 3.46926e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57664e+04 -2.92633e+03 -2.57689e+05 6.28198e+02 -1.43631e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57768e+04 -8.78539e+04 6.01864e+05 2.98549e+02 -5.23424e+01 Constr. rmsd 3.04831e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18077999 vol min/aver 0.370! load imb.: force 8.7% pme mesh/force 1.100 Step Time 18078000 36156.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45891e+03 2.46664e+04 1.79072e+04 2.22164e+02 3.46946e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56963e+04 -2.18490e+03 -2.57884e+05 6.19810e+02 -1.43028e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46747e+04 -8.83536e+04 6.01795e+05 2.92650e+02 7.88878e+00 Constr. rmsd 2.93923e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18078999 vol min/aver 0.366! load imb.: force 10.1% pme mesh/force 1.076 Step Time 18079000 36158.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60737e+03 2.44267e+04 1.81539e+04 1.80691e+02 3.42781e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58636e+04 -2.35354e+03 -2.58639e+05 6.31138e+02 -1.43702e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52162e+04 -8.84854e+04 6.01802e+05 2.95549e+02 -2.65075e+02 Constr. rmsd 2.92395e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18079999 vol min/aver 0.359! load imb.: force 9.3% pme mesh/force 1.083 Step Time 18080000 36160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63370e+03 2.44067e+04 1.78831e+04 1.97667e+02 3.28739e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57799e+04 -2.85020e+03 -2.58020e+05 6.24699e+02 -1.44057e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54147e+04 -8.86420e+04 6.01849e+05 2.96611e+02 -5.44494e+02 Constr. rmsd 3.14699e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18080999 vol min/aver 0.376! load imb.: force 9.6% pme mesh/force 1.085 Step Time 18081000 36162.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64677e+03 2.43104e+04 1.79232e+04 1.45327e+02 3.46522e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58556e+04 -1.77907e+03 -2.59313e+05 6.04984e+02 -1.44141e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49275e+04 -8.92132e+04 6.01885e+05 2.94003e+02 1.11815e+02 Constr. rmsd 2.92994e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18081999 vol min/aver 0.370! load imb.: force 8.3% pme mesh/force 1.075 Step Time 18082000 36164.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31505e+03 2.41454e+04 1.78058e+04 1.67064e+02 3.52165e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61952e+04 -1.78369e+03 -2.59626e+05 6.38482e+02 -1.44621e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49418e+04 -8.96787e+04 6.01831e+05 2.94080e+02 1.08122e+02 Constr. rmsd 3.07565e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18082999 vol min/aver 0.367! load imb.: force 9.7% pme mesh/force 1.081 Step Time 18083000 36166.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37161e+03 2.41196e+04 1.79611e+04 1.96496e+02 3.25762e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58463e+04 -2.15254e+03 -2.59064e+05 5.66719e+02 -1.44897e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51789e+04 -8.97181e+04 6.01933e+05 2.95349e+02 -6.92589e+02 Constr. rmsd 3.11719e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18083999 vol min/aver 0.362! load imb.: force 11.5% pme mesh/force 1.099 Step Time 18084000 36168.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54839e+03 2.45570e+04 1.79983e+04 1.61224e+02 3.38676e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56838e+04 -2.42539e+03 -2.58171e+05 6.47799e+02 -1.43613e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55147e+04 -8.80981e+04 6.02058e+05 2.97147e+02 -3.16588e+02 Constr. rmsd 3.14247e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18084999 vol min/aver 0.375! load imb.: force 11.4% pme mesh/force 1.134 Step Time 18085000 36170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43307e+03 2.43793e+04 1.81176e+04 1.97338e+02 3.45876e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59382e+04 -2.22551e+03 -2.58217e+05 6.11244e+02 -1.43307e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56431e+04 -8.76644e+04 6.02005e+05 2.97834e+02 1.83154e+02 Constr. rmsd 3.01885e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18085999 vol min/aver 0.381! load imb.: force 10.8% pme mesh/force 1.090 Step Time 18086000 36172.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40023e+03 2.40885e+04 1.81362e+04 1.69270e+02 3.43569e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57816e+04 -2.12074e+03 -2.58627e+05 6.26991e+02 -1.44110e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57844e+04 -8.83252e+04 6.02140e+05 2.98590e+02 1.43717e+02 Constr. rmsd 3.01545e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18086999 vol min/aver 0.370! load imb.: force 11.6% pme mesh/force 1.077 Step Time 18087000 36174.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37114e+03 2.44820e+04 1.82409e+04 2.03717e+02 3.58311e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58128e+04 -2.09220e+03 -2.58566e+05 6.03250e+02 -1.43361e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52226e+04 -8.81384e+04 6.02295e+05 2.95583e+02 4.53561e+02 Constr. rmsd 2.92710e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18087999 vol min/aver 0.353! load imb.: force 11.4% pme mesh/force 1.103 Step Time 18088000 36176.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46351e+03 2.44511e+04 1.79321e+04 2.25002e+02 3.32308e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58061e+04 -1.92039e+03 -2.59314e+05 6.31407e+02 -1.44402e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51566e+04 -8.92455e+04 6.02306e+05 2.95230e+02 2.38986e+02 Constr. rmsd 3.04079e-06 DD step 18088999 vol min/aver 0.354 load imb.: force 19.7% pme mesh/force 1.055 Step Time 18089000 36178.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45778e+03 2.42686e+04 1.79246e+04 2.15640e+02 3.39567e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57248e+04 -1.98383e+03 -2.59355e+05 6.23454e+02 -1.44728e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52526e+04 -8.94758e+04 6.02355e+05 2.95744e+02 -1.07391e+02 Constr. rmsd 3.00077e-06 DD step 18089999 vol min/aver 0.363 load imb.: force 10.3% pme mesh/force 1.070 Step Time 18090000 36180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43712e+03 2.45675e+04 1.79689e+04 1.93760e+02 3.32906e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56877e+04 -2.00710e+03 -2.59606e+05 6.27733e+02 -1.44801e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51082e+04 -8.96927e+04 6.02344e+05 2.94971e+02 2.09840e+02 Constr. rmsd 3.03164e-06 DD step 18090999 vol min/aver 0.340 load imb.: force 11.0% pme mesh/force 1.119 Step Time 18091000 36182.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38759e+03 2.45745e+04 1.79714e+04 1.96975e+02 3.52242e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58091e+04 -2.58197e+03 -2.58139e+05 6.41680e+02 -1.43617e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57249e+04 -8.78925e+04 6.02345e+05 2.98272e+02 2.56282e+02 Constr. rmsd 3.06896e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18091999 vol min/aver 0.344! load imb.: force 12.9% pme mesh/force 1.065 Step Time 18092000 36184.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46651e+03 2.40528e+04 1.79622e+04 1.75985e+02 3.41834e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58589e+04 -2.09327e+03 -2.58661e+05 5.72372e+02 -1.44247e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50618e+04 -8.91851e+04 6.02337e+05 2.94723e+02 -2.95715e+02 Constr. rmsd 3.01979e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18092999 vol min/aver 0.348! load imb.: force 13.4% pme mesh/force 1.085 Step Time 18093000 36186.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21101e+03 2.40310e+04 1.80421e+04 1.79869e+02 3.45378e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59721e+04 -1.72214e+03 -2.59921e+05 5.97730e+02 -1.45155e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45551e+04 -9.06003e+04 6.02374e+05 2.92010e+02 5.87039e+02 Constr. rmsd 2.96171e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18093999 vol min/aver 0.346! load imb.: force 11.1% pme mesh/force 1.121 Step Time 18094000 36188.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51820e+03 2.42928e+04 1.81229e+04 1.74945e+02 3.40915e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59720e+04 -2.11164e+03 -2.59254e+05 6.77699e+02 -1.44198e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47357e+04 -8.94625e+04 6.02539e+05 2.92977e+02 -1.34125e+02 Constr. rmsd 2.98980e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18094999 vol min/aver 0.336! load imb.: force 10.7% pme mesh/force 1.077 Step Time 18095000 36190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41123e+03 2.40449e+04 1.80763e+04 1.63747e+02 3.46837e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61190e+04 -2.01102e+03 -2.59682e+05 6.39543e+02 -1.44770e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49479e+04 -8.98219e+04 6.02465e+05 2.94113e+02 -4.12508e+02 Constr. rmsd 3.00217e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18095999 vol min/aver 0.337! load imb.: force 9.1% pme mesh/force 1.088 Step Time 18096000 36192.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36984e+03 2.43386e+04 1.80430e+04 1.97495e+02 3.40736e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60152e+04 -1.62170e+03 -2.60505e+05 6.02057e+02 -1.45154e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47477e+04 -9.04058e+04 6.02546e+05 2.93041e+02 4.89130e+02 Constr. rmsd 3.02248e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18096999 vol min/aver 0.347! load imb.: force 12.6% pme mesh/force 1.097 Step Time 18097000 36194.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44848e+03 2.44503e+04 1.80282e+04 1.46443e+02 3.47394e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57922e+04 -2.34299e+03 -2.59219e+05 6.09614e+02 -1.44613e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47283e+04 -8.98845e+04 6.02497e+05 2.92937e+02 1.46523e+02 Constr. rmsd 2.93630e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18097999 vol min/aver 0.338! load imb.: force 10.6% pme mesh/force 1.113 Step Time 18098000 36196.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36751e+03 2.41050e+04 1.78594e+04 1.84779e+02 3.43047e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59629e+04 -2.06341e+03 -2.59127e+05 6.28857e+02 -1.44651e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52412e+04 -8.94100e+04 6.02411e+05 2.95683e+02 6.60052e+01 Constr. rmsd 2.99509e-06 DD step 18098999 vol min/aver 0.333 load imb.: force 10.3% pme mesh/force 1.147 Step Time 18099000 36198.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50968e+03 2.43130e+04 1.78567e+04 1.66719e+02 3.44170e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56257e+04 -2.59542e+03 -2.58061e+05 6.16135e+02 -1.44127e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55254e+04 -8.86013e+04 6.02478e+05 2.97204e+02 -6.78010e+01 Constr. rmsd 3.10621e-06 DD step 18099999 vol min/aver 0.341 load imb.: force 12.8% pme mesh/force 1.083 Step Time 18100000 36200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48016e+03 2.45353e+04 1.78488e+04 1.67881e+02 3.38569e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58565e+04 -2.36622e+03 -2.59034e+05 6.04089e+02 -1.44521e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56681e+04 -8.88532e+04 6.02550e+05 2.97968e+02 -9.81640e+01 Constr. rmsd 2.97299e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18100999 vol min/aver 0.340! load imb.: force 11.0% pme mesh/force 1.136 Step Time 18101000 36202.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34613e+03 2.42827e+04 1.77823e+04 1.71728e+02 3.44323e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60020e+04 -2.20112e+03 -2.58604e+05 6.60985e+02 -1.44116e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53980e+04 -8.87180e+04 6.02650e+05 2.96522e+02 3.24224e+02 Constr. rmsd 2.94944e-06 DD step 18101999 vol min/aver 0.327 load imb.: force 8.9% pme mesh/force 1.089 Step Time 18102000 36204.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41344e+03 2.42493e+04 1.79648e+04 2.05357e+02 3.45595e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58975e+04 -1.96996e+03 -2.59562e+05 6.51036e+02 -1.44695e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55424e+04 -8.91527e+04 6.02642e+05 2.97295e+02 1.17764e+02 Constr. rmsd 3.01543e-06 DD step 18102999 vol min/aver 0.339 load imb.: force 13.0% pme mesh/force 1.077 Step Time 18103000 36206.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52551e+03 2.44653e+04 1.80565e+04 1.80488e+02 3.49482e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59086e+04 -2.33215e+03 -2.58608e+05 6.25791e+02 -1.43683e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57682e+04 -8.79151e+04 6.02691e+05 2.98504e+02 -1.14882e+02 Constr. rmsd 3.04121e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18103999 vol min/aver 0.349! load imb.: force 9.6% pme mesh/force 1.106 Step Time 18104000 36208.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35578e+03 2.46559e+04 1.79084e+04 1.92033e+02 3.44250e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59291e+04 -2.03556e+03 -2.58434e+05 6.50941e+02 -1.43335e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63386e+04 -8.69968e+04 6.02717e+05 3.01557e+02 4.35125e+02 Constr. rmsd 3.06420e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18104999 vol min/aver 0.337! load imb.: force 13.9% pme mesh/force 1.074 Step Time 18105000 36210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38902e+03 2.48740e+04 1.79585e+04 1.91587e+02 3.37679e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58832e+04 -2.00013e+03 -2.58218e+05 6.50946e+02 -1.42894e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62305e+04 -8.66635e+04 6.02754e+05 3.00978e+02 1.70784e+02 Constr. rmsd 3.26159e-06 DD step 18105999 vol min/aver 0.339 load imb.: force 8.7% pme mesh/force 1.131 Step Time 18106000 36212.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33832e+03 2.45496e+04 1.80051e+04 1.68356e+02 3.45027e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61287e+04 -1.92855e+03 -2.58828e+05 6.45489e+02 -1.43471e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60759e+04 -8.73949e+04 6.02873e+05 3.00150e+02 6.78458e+02 Constr. rmsd 3.08050e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18106999 vol min/aver 0.360! load imb.: force 11.7% pme mesh/force 1.082 Step Time 18107000 36214.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50019e+03 2.42678e+04 1.79510e+04 2.31243e+02 3.45902e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61283e+04 -1.68759e+03 -2.58525e+05 6.63958e+02 -1.43011e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64016e+04 -8.66090e+04 6.02871e+05 3.01894e+02 2.04240e+02 Constr. rmsd 3.05940e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18107999 vol min/aver 0.355! load imb.: force 9.2% pme mesh/force 1.112 Step Time 18108000 36216.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50786e+03 2.48633e+04 1.78298e+04 1.83205e+02 3.41636e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59524e+04 -3.14317e+03 -2.57651e+05 6.16313e+02 -1.43425e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59460e+04 -8.74790e+04 6.02990e+05 2.99455e+02 -2.45837e+01 Constr. rmsd 3.09370e-06 DD step 18108999 vol min/aver 0.353 load imb.: force 10.7% pme mesh/force 1.111 Step Time 18109000 36218.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55993e+03 2.45177e+04 1.79524e+04 1.95882e+02 3.50293e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61091e+04 -2.60750e+03 -2.58096e+05 6.79002e+02 -1.43187e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51266e+04 -8.80602e+04 6.02985e+05 2.95069e+02 7.76315e+01 Constr. rmsd 3.09608e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18109999 vol min/aver 0.354! load imb.: force 10.2% pme mesh/force 1.036 Step Time 18110000 36220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45284e+03 2.44757e+04 1.77837e+04 1.68860e+02 3.38995e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58986e+04 -2.26749e+03 -2.58518e+05 6.54422e+02 -1.43961e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57212e+04 -8.82398e+04 6.02992e+05 2.98252e+02 -8.37284e+01 Constr. rmsd 3.14916e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18110999 vol min/aver 0.352! load imb.: force 14.6% pme mesh/force 1.081 Step Time 18111000 36222.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47715e+03 2.42041e+04 1.77345e+04 1.97367e+02 3.33359e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59742e+04 -2.35449e+03 -2.58417e+05 6.14333e+02 -1.44236e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50140e+04 -8.92225e+04 6.02988e+05 2.94466e+02 -2.99531e+02 Constr. rmsd 2.95959e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 18111999 vol min/aver 0.342! load imb.: force 12.0% pme mesh/force 1.053 Step Time 18112000 36224.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43655e+03 2.45237e+04 1.78063e+04 1.80464e+02 3.38810e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58937e+04 -2.88519e+03 -2.57916e+05 6.20043e+02 -1.43952e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60926e+04 -8.78597e+04 6.03102e+05 3.00240e+02 -1.99180e+02 Constr. rmsd 3.16303e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18112999 vol min/aver 0.340! load imb.: force 10.6% pme mesh/force 1.076 Step Time 18113000 36226.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40955e+03 2.43925e+04 1.78677e+04 1.87622e+02 3.46530e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60727e+04 -2.88925e+03 -2.58477e+05 6.58420e+02 -1.44312e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55538e+04 -8.87587e+04 6.03068e+05 2.97356e+02 -3.58515e+02 Constr. rmsd 2.93488e-06 DD step 18113999 vol min/aver 0.352 load imb.: force 9.0% pme mesh/force 1.127 Step Time 18114000 36228.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52326e+03 2.48001e+04 1.78105e+04 2.06285e+02 3.45895e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60102e+04 -2.54555e+03 -2.58584e+05 6.27468e+02 -1.43693e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55285e+04 -8.81646e+04 6.03145e+05 2.97220e+02 2.75492e+02 Constr. rmsd 3.16847e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18114999 vol min/aver 0.342! load imb.: force 15.1% pme mesh/force 1.129 Step Time 18115000 36230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71017e+03 2.44006e+04 1.77815e+04 1.88173e+02 3.33575e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59562e+04 -1.81016e+03 -2.59495e+05 6.08988e+02 -1.44324e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51256e+04 -8.91982e+04 6.03216e+05 2.95064e+02 -4.65029e+02 Constr. rmsd 3.06396e-06 DD step 18115999 vol min/aver 0.315 load imb.: force 8.5% pme mesh/force 1.105 Step Time 18116000 36232.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35075e+03 2.43648e+04 1.78212e+04 1.62829e+02 3.45964e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59687e+04 -2.53551e+03 -2.58030e+05 6.63219e+02 -1.43775e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46657e+04 -8.91091e+04 6.03109e+05 2.92602e+02 2.26512e+01 Constr. rmsd 3.03337e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18116999 vol min/aver 0.307! load imb.: force 9.6% pme mesh/force 1.072 Step Time 18117000 36234.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51603e+03 2.39005e+04 1.77932e+04 1.91090e+02 3.54566e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59284e+04 -2.64508e+03 -2.58841e+05 6.20546e+02 -1.44990e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.40838e+04 -9.09067e+04 6.03260e+05 2.89487e+02 -4.34106e+01 Constr. rmsd 2.95214e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 18117999 vol min/aver 0.298! load imb.: force 10.8% pme mesh/force 1.061 Step Time 18118000 36236.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59504e+03 2.41397e+04 1.77629e+04 1.85702e+02 3.44425e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58755e+04 -2.10165e+03 -2.59233e+05 6.00665e+02 -1.44731e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54003e+04 -8.93303e+04 6.03241e+05 2.96534e+02 -6.42506e+01 Constr. rmsd 3.13333e-06 DD step 18118999 vol min/aver 0.308 load imb.: force 11.2% pme mesh/force 1.054 Step Time 18119000 36238.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50212e+03 2.44959e+04 1.79434e+04 2.03594e+02 3.36586e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55367e+04 -2.45013e+03 -2.58615e+05 6.12428e+02 -1.44405e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55884e+04 -8.88169e+04 6.03394e+05 2.97541e+02 -1.96277e+02 Constr. rmsd 3.04225e-06 DD step 18119999 vol min/aver 0.288 load imb.: force 14.8% pme mesh/force 1.114 Step Time 18120000 36240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55756e+03 2.45306e+04 1.78893e+04 1.61869e+02 3.49380e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57710e+04 -2.22900e+03 -2.59479e+05 6.24510e+02 -1.44679e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55817e+04 -8.90974e+04 6.03498e+05 2.97505e+02 2.11889e+02 Constr. rmsd 3.11176e-06 DD step 18120999 vol min/aver 0.289 load imb.: force 11.8% pme mesh/force 1.101 Step Time 18121000 36242.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38337e+03 2.46351e+04 1.78549e+04 2.01209e+02 3.35132e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58756e+04 -2.09892e+03 -2.58510e+05 6.07700e+02 -1.43700e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61404e+04 -8.75595e+04 6.03467e+05 3.00496e+02 8.17457e+01 Constr. rmsd 3.13660e-06 DD step 18121999 vol min/aver 0.290 load imb.: force 11.9% pme mesh/force 1.094 Step Time 18122000 36244.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48055e+03 2.43682e+04 1.79588e+04 1.43747e+02 3.35935e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57765e+04 -2.69308e+03 -2.58119e+05 6.24076e+02 -1.44101e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56224e+04 -8.84787e+04 6.03468e+05 2.97723e+02 -1.29838e+02 Constr. rmsd 3.02756e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18122999 vol min/aver 0.316! load imb.: force 11.9% pme mesh/force 1.115 Step Time 18123000 36246.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34858e+03 2.43220e+04 1.80332e+04 1.91972e+02 3.51366e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59057e+04 -2.33547e+03 -2.58793e+05 6.45044e+02 -1.44169e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55914e+04 -8.85772e+04 6.03529e+05 2.97557e+02 -1.08194e+02 Constr. rmsd 3.00984e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18123999 vol min/aver 0.346! load imb.: force 11.7% pme mesh/force 1.092 Step Time 18124000 36248.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53975e+03 2.44442e+04 1.80076e+04 1.67395e+02 3.40268e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56023e+04 -3.08746e+03 -2.57990e+05 6.41140e+02 -1.44272e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50274e+04 -8.92449e+04 6.03459e+05 2.94539e+02 -7.19573e+02 Constr. rmsd 3.00161e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18124999 vol min/aver 0.325! load imb.: force 10.2% pme mesh/force 1.076 Step Time 18125000 36250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40673e+03 2.45073e+04 1.78365e+04 1.36393e+02 3.37776e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62219e+04 -1.93946e+03 -2.59075e+05 6.17039e+02 -1.43911e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50390e+04 -8.88721e+04 6.03638e+05 2.94600e+02 -1.38648e+02 Constr. rmsd 3.11810e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18125999 vol min/aver 0.316! load imb.: force 8.7% pme mesh/force 1.082 Step Time 18126000 36252.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51504e+03 2.40416e+04 1.79902e+04 1.93049e+02 3.50081e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60340e+04 -2.97752e+03 -2.58475e+05 6.39152e+02 -1.44539e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57668e+04 -8.87720e+04 6.03737e+05 2.98496e+02 -1.75815e+02 Constr. rmsd 2.94915e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18126999 vol min/aver 0.321! load imb.: force 10.3% pme mesh/force 1.069 Step Time 18127000 36254.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50697e+03 2.43380e+04 1.79490e+04 1.81807e+02 3.42256e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56521e+04 -2.01075e+03 -2.59614e+05 6.22397e+02 -1.44952e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49325e+04 -9.00196e+04 6.03754e+05 2.94030e+02 1.37171e+02 Constr. rmsd 2.84144e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18127999 vol min/aver 0.301! load imb.: force 10.6% pme mesh/force 1.114 Step Time 18128000 36256.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43166e+03 2.40012e+04 1.81208e+04 1.71929e+02 3.51423e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58335e+04 -1.58940e+03 -2.59500e+05 6.30870e+02 -1.44385e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49337e+04 -8.94512e+04 6.03731e+05 2.94037e+02 4.97351e+02 Constr. rmsd 2.99825e-06 DD step 18128999 vol min/aver 0.307 load imb.: force 10.1% pme mesh/force 1.080 Step Time 18129000 36258.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56575e+03 2.46662e+04 1.79126e+04 1.94930e+02 3.32225e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57520e+04 -1.91477e+03 -2.58780e+05 6.30601e+02 -1.43651e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54451e+04 -8.82057e+04 6.03658e+05 2.96774e+02 -3.82815e+02 Constr. rmsd 2.96001e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18129999 vol min/aver 0.322! load imb.: force 12.0% pme mesh/force 1.104 Step Time 18130000 36260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43234e+03 2.47289e+04 1.77560e+04 1.84461e+02 3.44436e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59067e+04 -2.85522e+03 -2.58638e+05 5.97485e+02 -1.44443e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57994e+04 -8.86433e+04 6.03738e+05 2.98670e+02 -4.65343e+02 Constr. rmsd 3.06956e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18130999 vol min/aver 0.348! load imb.: force 10.3% pme mesh/force 1.129 Step Time 18131000 36262.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53085e+03 2.44862e+04 1.77082e+04 2.02270e+02 3.40610e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59884e+04 -2.24274e+03 -2.58695e+05 5.82058e+02 -1.44033e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55101e+04 -8.85230e+04 6.03873e+05 2.97122e+02 -1.93843e+02 Constr. rmsd 2.94883e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18131999 vol min/aver 0.340! load imb.: force 14.0% pme mesh/force 1.035 Step Time 18132000 36264.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63510e+03 2.46215e+04 1.81148e+04 1.95330e+02 3.46659e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60178e+04 -2.57058e+03 -2.58456e+05 6.27134e+02 -1.43348e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54842e+04 -8.78638e+04 6.03985e+05 2.96983e+02 -1.45561e+02 Constr. rmsd 2.99167e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18132999 vol min/aver 0.339! load imb.: force 10.6% pme mesh/force 1.099 Step Time 18133000 36266.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56697e+03 2.44726e+04 1.77830e+04 1.72971e+02 3.34683e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58118e+04 -1.98616e+03 -2.58756e+05 6.32784e+02 -1.43955e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54832e+04 -8.84716e+04 6.04023e+05 2.96978e+02 9.50658e+01 Constr. rmsd 2.99940e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18133999 vol min/aver 0.341! load imb.: force 10.3% pme mesh/force 1.107 Step Time 18134000 36268.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46354e+03 2.41303e+04 1.80014e+04 1.60376e+02 3.45233e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60639e+04 -2.17211e+03 -2.58765e+05 6.24241e+02 -1.44041e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57466e+04 -8.82939e+04 6.04089e+05 2.98388e+02 4.59857e+00 Constr. rmsd 3.05606e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18134999 vol min/aver 0.330! load imb.: force 10.9% pme mesh/force 1.102 Step Time 18135000 36270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50719e+03 2.40577e+04 1.76485e+04 1.83408e+02 3.41034e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58291e+04 -2.78052e+03 -2.58137e+05 6.47686e+02 -1.44633e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45104e+04 -9.01228e+04 6.04067e+05 2.91771e+02 -2.26333e+02 Constr. rmsd 2.93052e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 18135999 vol min/aver 0.348! load imb.: force 10.6% pme mesh/force 1.112 Step Time 18136000 36272.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61465e+03 2.42978e+04 1.78914e+04 1.89767e+02 3.35586e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56688e+04 -2.49410e+03 -2.58130e+05 6.31230e+02 -1.43975e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43872e+04 -8.95874e+04 6.04171e+05 2.91112e+02 -1.56073e+02 Constr. rmsd 3.00937e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18136999 vol min/aver 0.354! load imb.: force 7.8% pme mesh/force 1.083 Step Time 18137000 36274.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64082e+03 2.45281e+04 1.77485e+04 2.27722e+02 3.43915e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56537e+04 -1.52465e+03 -2.60131e+05 6.52686e+02 -1.44765e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49136e+04 -8.98518e+04 6.04148e+05 2.93929e+02 4.32576e+02 Constr. rmsd 2.99483e-06 DD step 18137999 vol min/aver 0.345 load imb.: force 13.3% pme mesh/force 1.101 Step Time 18138000 36276.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54158e+03 2.44905e+04 1.79485e+04 1.62626e+02 3.36378e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57557e+04 -2.20069e+03 -2.58393e+05 6.76574e+02 -1.43655e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46491e+04 -8.90058e+04 6.04120e+05 2.92513e+02 1.65283e+02 Constr. rmsd 3.00286e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18138999 vol min/aver 0.357! load imb.: force 8.0% pme mesh/force 1.082 Step Time 18139000 36278.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30533e+03 2.44079e+04 1.80794e+04 1.60205e+02 3.47649e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59154e+04 -2.43670e+03 -2.58675e+05 6.69688e+02 -1.44097e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58171e+04 -8.82798e+04 6.04135e+05 2.98765e+02 -1.41900e+02 Constr. rmsd 3.09221e-06 DD step 18139999 vol min/aver 0.354 load imb.: force 8.9% pme mesh/force 1.083 Step Time 18140000 36280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46939e+03 2.45563e+04 1.80008e+04 1.88975e+02 3.40455e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59260e+04 -2.13487e+03 -2.59240e+05 6.29000e+02 -1.44200e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51945e+04 -8.90055e+04 6.04184e+05 2.95433e+02 -9.64622e+01 Constr. rmsd 3.01566e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18140999 vol min/aver 0.365! load imb.: force 9.8% pme mesh/force 1.095 Step Time 18141000 36282.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58167e+03 2.45201e+04 1.79163e+04 1.64678e+02 3.40199e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56784e+04 -1.96799e+03 -2.59284e+05 6.24432e+02 -1.44365e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56837e+04 -8.86812e+04 6.04192e+05 2.98051e+02 4.14828e+00 Constr. rmsd 3.05743e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18141999 vol min/aver 0.354! load imb.: force 11.1% pme mesh/force 1.093 Step Time 18142000 36284.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42419e+03 2.41330e+04 1.79607e+04 2.02378e+02 3.47338e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55195e+04 -2.28026e+03 -2.58601e+05 6.59230e+02 -1.44509e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54079e+04 -8.91014e+04 6.04323e+05 2.96575e+02 6.99811e+01 Constr. rmsd 2.97899e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18142999 vol min/aver 0.354! load imb.: force 10.6% pme mesh/force 1.092 Step Time 18143000 36286.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58865e+03 2.44683e+04 1.79090e+04 1.67074e+02 3.42680e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55643e+04 -1.98800e+03 -2.58798e+05 6.38219e+02 -1.44023e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51378e+04 -8.88855e+04 6.04272e+05 2.95129e+02 -2.24261e+02 Constr. rmsd 2.85815e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18143999 vol min/aver 0.345! load imb.: force 8.1% pme mesh/force 1.089 Step Time 18144000 36288.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32143e+03 2.44573e+04 1.80702e+04 1.69619e+02 3.37662e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57357e+04 -2.56047e+03 -2.58174e+05 6.09342e+02 -1.43994e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52163e+04 -8.87776e+04 6.04379e+05 2.95549e+02 -1.22378e+02 Constr. rmsd 2.94669e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 18144999 vol min/aver 0.351! load imb.: force 9.1% pme mesh/force 1.068 Step Time 18145000 36290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46482e+03 2.47623e+04 1.79817e+04 2.06738e+02 3.48711e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59885e+04 -2.88905e+03 -2.58129e+05 6.69740e+02 -1.43457e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57068e+04 -8.77500e+04 6.04516e+05 2.98175e+02 -3.29870e+01 Constr. rmsd 3.11334e-06 DD step 18145999 vol min/aver 0.355 load imb.: force 9.4% pme mesh/force 1.119 Step Time 18146000 36292.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62673e+03 2.44744e+04 1.80647e+04 1.92068e+02 3.40382e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57710e+04 -1.99308e+03 -2.59058e+05 6.45273e+02 -1.43873e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47189e+04 -8.91545e+04 6.04504e+05 2.92887e+02 -9.99465e+01 Constr. rmsd 3.08180e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18146999 vol min/aver 0.352! load imb.: force 11.9% pme mesh/force 1.053 Step Time 18147000 36294.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53043e+03 2.43095e+04 1.80215e+04 1.80735e+02 3.41348e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56846e+04 -1.54064e+03 -2.59695e+05 6.78807e+02 -1.44416e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51973e+04 -8.92190e+04 6.04632e+05 2.95448e+02 3.43673e+02 Constr. rmsd 2.94100e-06 DD step 18147999 vol min/aver 0.360 load imb.: force 10.6% pme mesh/force 1.122 Step Time 18148000 36296.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59133e+03 2.48334e+04 1.78980e+04 1.71585e+02 3.28987e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56130e+04 -2.71776e+03 -2.57832e+05 6.45564e+02 -1.43507e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53637e+04 -8.81431e+04 6.04599e+05 2.96338e+02 -3.86501e+02 Constr. rmsd 2.89628e-06 DD step 18148999 vol min/aver 0.340 load imb.: force 10.5% pme mesh/force 1.111 Step Time 18149000 36298.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49574e+03 2.46454e+04 1.79844e+04 1.98282e+02 3.42544e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56705e+04 -2.36604e+03 -2.59191e+05 6.23949e+02 -1.44514e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52739e+04 -8.92399e+04 6.04676e+05 2.95858e+02 1.12111e+02 Constr. rmsd 2.90473e-06 DD step 18149999 vol min/aver 0.360 load imb.: force 8.8% pme mesh/force 1.093 Step Time 18150000 36300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53260e+03 2.43345e+04 1.78019e+04 2.01416e+02 3.44145e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56734e+04 -2.72188e+03 -2.58641e+05 6.52819e+02 -1.44724e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49881e+04 -8.97364e+04 6.04664e+05 2.94328e+02 6.24875e+01 Constr. rmsd 2.89499e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18150999 vol min/aver 0.351! load imb.: force 11.9% pme mesh/force 1.114 Step Time 18151000 36302.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42996e+03 2.42380e+04 1.80388e+04 2.08160e+02 3.50434e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58820e+04 -2.28423e+03 -2.59030e+05 6.39192e+02 -1.44374e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52600e+04 -8.91138e+04 6.04663e+05 2.95784e+02 -1.83435e+01 Constr. rmsd 3.01223e-06 DD step 18151999 vol min/aver 0.361 load imb.: force 9.3% pme mesh/force 1.062 Step Time 18152000 36304.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41594e+03 2.46842e+04 1.78391e+04 1.85142e+02 3.50280e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57458e+04 -2.85813e+03 -2.58431e+05 6.45343e+02 -1.44270e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55140e+04 -8.87563e+04 6.04783e+05 2.97143e+02 1.78438e+02 Constr. rmsd 2.95535e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18152999 vol min/aver 0.362! load imb.: force 12.9% pme mesh/force 1.079 Step Time 18153000 36306.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31510e+03 2.47200e+04 1.79666e+04 1.71566e+02 3.43582e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58137e+04 -2.89665e+03 -2.57877e+05 6.47904e+02 -1.43703e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57540e+04 -8.79491e+04 6.04746e+05 2.98428e+02 -4.22531e+02 Constr. rmsd 3.05720e-06 DD step 18153999 vol min/aver 0.369 load imb.: force 9.9% pme mesh/force 1.065 Step Time 18154000 36308.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45114e+03 2.48430e+04 1.79814e+04 1.73764e+02 3.39045e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58352e+04 -2.25369e+03 -2.58887e+05 6.27080e+02 -1.43839e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53091e+04 -8.85296e+04 6.04795e+05 2.96046e+02 1.16388e+01 Constr. rmsd 2.95200e-06 DD step 18154999 vol min/aver 0.355 load imb.: force 13.6% pme mesh/force 1.087 Step Time 18155000 36310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49502e+03 2.42030e+04 1.79628e+04 1.65805e+02 3.35898e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60068e+04 -2.65749e+03 -2.59089e+05 6.44834e+02 -1.44909e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51319e+04 -8.97774e+04 6.04868e+05 2.95097e+02 -4.61013e+02 Constr. rmsd 2.99159e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18155999 vol min/aver 0.360! load imb.: force 10.0% pme mesh/force 1.078 Step Time 18156000 36312.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43187e+03 2.45310e+04 1.79172e+04 1.87506e+02 3.38179e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58825e+04 -2.22974e+03 -2.59117e+05 6.63662e+02 -1.44352e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52526e+04 -8.90990e+04 6.04920e+05 2.95744e+02 1.91775e+02 Constr. rmsd 2.96255e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18156999 vol min/aver 0.366! load imb.: force 11.0% pme mesh/force 1.086 Step Time 18157000 36314.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65617e+03 2.47328e+04 1.80614e+04 2.49252e+02 3.47892e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58362e+04 -2.31292e+03 -2.58520e+05 6.46687e+02 -1.43172e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59147e+04 -8.72568e+04 6.04983e+05 2.99288e+02 -4.75903e+02 Constr. rmsd 3.10035e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18157999 vol min/aver 0.368! load imb.: force 9.5% pme mesh/force 1.101 Step Time 18158000 36316.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38650e+03 2.45065e+04 1.81947e+04 2.14857e+02 3.49109e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57375e+04 -1.99493e+03 -2.59669e+05 6.80065e+02 -1.44452e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55403e+04 -8.89120e+04 6.05086e+05 2.97284e+02 7.54266e+02 Constr. rmsd 3.06110e-06 DD step 18158999 vol min/aver 0.348 load imb.: force 11.8% pme mesh/force 1.059 Step Time 18159000 36318.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46192e+03 2.45239e+04 1.79077e+04 2.12392e+02 3.42865e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61002e+04 -1.92349e+03 -2.59336e+05 6.74300e+02 -1.43950e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60298e+04 -8.79205e+04 6.05012e+05 2.99904e+02 2.87898e+02 Constr. rmsd 3.17635e-06 DD step 18159999 vol min/aver 0.323 load imb.: force 11.1% pme mesh/force 1.078 Step Time 18160000 36320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40499e+03 2.43254e+04 1.78713e+04 2.02911e+02 3.46073e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60097e+04 -2.46885e+03 -2.59473e+05 6.21568e+02 -1.45045e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52494e+04 -8.97955e+04 6.05134e+05 2.95727e+02 -1.90409e+02 Constr. rmsd 3.13183e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18160999 vol min/aver 0.343! load imb.: force 9.6% pme mesh/force 1.084 Step Time 18161000 36322.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47940e+03 2.44497e+04 1.79445e+04 2.16511e+02 3.56172e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62130e+04 -2.50841e+03 -2.58600e+05 6.15786e+02 -1.43628e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53738e+04 -8.82538e+04 6.05122e+05 2.96392e+02 3.56588e+02 Constr. rmsd 3.03665e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18161999 vol min/aver 0.347! load imb.: force 13.0% pme mesh/force 1.069 Step Time 18162000 36324.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30474e+03 2.45331e+04 1.80795e+04 1.62965e+02 3.35307e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59629e+04 -2.63060e+03 -2.58995e+05 6.38726e+02 -1.44590e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54302e+04 -8.91600e+04 6.05283e+05 2.96694e+02 2.99599e+02 Constr. rmsd 3.00825e-06 DD step 18162999 vol min/aver 0.355 load imb.: force 8.9% pme mesh/force 1.093 Step Time 18163000 36326.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46904e+03 2.40582e+04 1.78869e+04 1.75917e+02 3.44402e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61214e+04 -3.14085e+03 -2.58908e+05 5.89726e+02 -1.45304e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54035e+04 -8.99001e+04 6.05316e+05 2.96551e+02 3.28684e+01 Constr. rmsd 3.01210e-06 DD step 18163999 vol min/aver 0.365 load imb.: force 9.8% pme mesh/force 1.067 Step Time 18164000 36328.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45668e+03 2.44176e+04 1.79939e+04 2.18566e+02 3.33551e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56396e+04 -2.47328e+03 -2.58373e+05 6.17773e+02 -1.44167e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59361e+04 -8.82310e+04 6.05210e+05 2.99402e+02 -2.61574e+02 Constr. rmsd 3.12126e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18164999 vol min/aver 0.358! load imb.: force 8.9% pme mesh/force 1.069 Step Time 18165000 36330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56276e+03 2.42518e+04 1.79623e+04 1.67762e+02 3.57822e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59374e+04 -2.79369e+03 -2.58348e+05 6.18811e+02 -1.44063e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50977e+04 -8.89654e+04 6.05262e+05 2.94915e+02 2.11738e+02 Constr. rmsd 3.11319e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18165999 vol min/aver 0.358! load imb.: force 9.5% pme mesh/force 1.127 Step Time 18166000 36332.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54037e+03 2.41516e+04 1.79709e+04 1.75055e+02 3.42813e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56694e+04 -3.19428e+03 -2.58011e+05 6.49541e+02 -1.44620e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52665e+04 -8.93535e+04 6.05250e+05 2.95818e+02 -2.08156e+02 Constr. rmsd 3.11997e-06 DD step 18166999 vol min/aver 0.347 load imb.: force 11.2% pme mesh/force 1.071 Step Time 18167000 36334.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56601e+03 2.41746e+04 1.80822e+04 1.51950e+02 3.34153e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58598e+04 -2.61135e+03 -2.58823e+05 6.54008e+02 -1.44604e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49493e+04 -8.96551e+04 6.05241e+05 2.94120e+02 -3.47732e+02 Constr. rmsd 3.07937e-06 DD step 18167999 vol min/aver 0.362 load imb.: force 9.0% pme mesh/force 1.085 Step Time 18168000 36336.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37215e+03 2.42955e+04 1.79924e+04 1.63413e+02 3.32672e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57424e+04 -1.89048e+03 -2.59559e+05 6.25177e+02 -1.44932e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50843e+04 -8.98472e+04 6.05320e+05 2.94843e+02 2.34339e+01 Constr. rmsd 2.99608e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18168999 vol min/aver 0.340! load imb.: force 11.2% pme mesh/force 1.065 Step Time 18169000 36338.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42047e+03 2.41242e+04 1.80165e+04 1.82854e+02 3.38204e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57825e+04 -2.22620e+03 -2.59288e+05 6.43892e+02 -1.44962e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47354e+04 -9.02261e+04 6.05248e+05 2.92976e+02 -3.45694e+02 Constr. rmsd 2.92809e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18169999 vol min/aver 0.313! load imb.: force 9.3% pme mesh/force 1.094 Step Time 18170000 36340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56545e+03 2.43595e+04 1.80242e+04 2.00672e+02 3.44297e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57304e+04 -2.36811e+03 -2.59029e+05 6.44535e+02 -1.44429e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55963e+04 -8.88327e+04 6.05518e+05 2.97583e+02 -1.06528e+01 Constr. rmsd 2.98056e-06 DD step 18170999 vol min/aver 0.331 load imb.: force 8.1% pme mesh/force 1.122 Step Time 18171000 36342.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57110e+03 2.47055e+04 1.81975e+04 1.86671e+02 3.42929e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54631e+04 -2.84607e+03 -2.58296e+05 6.75266e+02 -1.43913e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58882e+04 -8.80252e+04 6.05480e+05 2.99146e+02 9.61900e+01 Constr. rmsd 3.09845e-06 DD step 18171999 vol min/aver 0.343 load imb.: force 12.2% pme mesh/force 1.105 Step Time 18172000 36344.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52419e+03 2.48560e+04 1.79932e+04 1.96237e+02 3.49693e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56070e+04 -1.68551e+03 -2.59398e+05 6.65539e+02 -1.43745e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51834e+04 -8.85615e+04 6.05610e+05 2.95374e+02 5.46079e+02 Constr. rmsd 3.04388e-06 DD step 18172999 vol min/aver 0.357 load imb.: force 8.5% pme mesh/force 1.137 Step Time 18173000 36346.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55587e+03 2.45614e+04 1.81647e+04 1.78588e+02 3.45417e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55005e+04 -2.42921e+03 -2.58478e+05 6.33028e+02 -1.43859e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57931e+04 -8.80658e+04 6.05800e+05 2.98637e+02 3.31457e+02 Constr. rmsd 3.25209e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18173999 vol min/aver 0.339! load imb.: force 10.7% pme mesh/force 1.089 Step Time 18174000 36348.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56607e+03 2.42531e+04 1.79668e+04 1.44145e+02 3.44189e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54664e+04 -3.09583e+03 -2.57986e+05 6.13703e+02 -1.44630e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48618e+04 -8.97678e+04 6.05788e+05 2.93652e+02 4.09431e+01 Constr. rmsd 2.96964e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18174999 vol min/aver 0.327! load imb.: force 11.0% pme mesh/force 1.073 Step Time 18175000 36350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49369e+03 2.39860e+04 1.81477e+04 1.80935e+02 3.45957e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53742e+04 -1.92298e+03 -2.59375e+05 6.21011e+02 -1.45034e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53289e+04 -8.97056e+04 6.05889e+05 2.96152e+02 4.83378e+02 Constr. rmsd 3.02033e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18175999 vol min/aver 0.363! load imb.: force 8.9% pme mesh/force 1.100 Step Time 18176000 36352.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47347e+03 2.42927e+04 1.82025e+04 1.70624e+02 3.55141e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53805e+04 -2.17572e+03 -2.58853e+05 6.43011e+02 -1.44314e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50278e+04 -8.92862e+04 6.05902e+05 2.94541e+02 1.60340e+02 Constr. rmsd 3.01569e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18176999 vol min/aver 0.354! load imb.: force 10.1% pme mesh/force 1.100 Step Time 18177000 36354.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56711e+03 2.41428e+04 1.81050e+04 1.88768e+02 3.44550e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56197e+04 -2.31346e+03 -2.59332e+05 6.00192e+02 -1.44976e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48464e+04 -9.01298e+04 6.05828e+05 2.93569e+02 7.21511e+01 Constr. rmsd 2.90818e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18177999 vol min/aver 0.361! load imb.: force 11.6% pme mesh/force 1.082 Step Time 18178000 36356.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48887e+03 2.46684e+04 1.81769e+04 1.87157e+02 3.46055e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56255e+04 -3.22160e+03 -2.57956e+05 6.37574e+02 -1.43932e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49109e+04 -8.90213e+04 6.05989e+05 2.93915e+02 -2.16307e+02 Constr. rmsd 2.91056e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18178999 vol min/aver 0.345! load imb.: force 7.8% pme mesh/force 1.114 Step Time 18179000 36358.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41840e+03 2.45974e+04 1.79829e+04 1.53641e+02 3.47285e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55606e+04 -2.49747e+03 -2.58213e+05 5.94488e+02 -1.43931e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49765e+04 -8.89541e+04 6.05966e+05 2.94266e+02 2.77527e+02 Constr. rmsd 2.98514e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 18179999 vol min/aver 0.362! load imb.: force 10.8% pme mesh/force 1.106 Step Time 18180000 36360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44444e+03 2.43518e+04 1.79977e+04 1.85304e+02 3.57113e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55737e+04 -2.19919e+03 -2.58556e+05 6.20950e+02 -1.44011e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55098e+04 -8.85009e+04 6.05981e+05 2.97120e+02 3.02731e+01 Constr. rmsd 2.93630e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18180999 vol min/aver 0.376! load imb.: force 10.8% pme mesh/force 1.096 Step Time 18181000 36362.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57912e+03 2.41920e+04 1.79689e+04 2.08362e+02 3.54046e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57115e+04 -2.32470e+03 -2.58671e+05 6.05778e+02 -1.44189e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57606e+04 -8.84287e+04 6.05952e+05 2.98463e+02 5.10404e+02 Constr. rmsd 3.21342e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18181999 vol min/aver 0.367! load imb.: force 11.8% pme mesh/force 1.113 Step Time 18182000 36364.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60045e+03 2.45664e+04 1.80303e+04 1.83848e+02 3.43745e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54279e+04 -2.64157e+03 -2.58079e+05 5.80704e+02 -1.43893e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54334e+04 -8.84598e+04 6.05938e+05 2.96712e+02 -1.68621e+02 Constr. rmsd 2.97413e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18182999 vol min/aver 0.334! load imb.: force 12.4% pme mesh/force 1.082 Step Time 18183000 36366.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68489e+03 2.41445e+04 1.81067e+04 2.12893e+02 3.40963e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53322e+04 -2.73193e+03 -2.59249e+05 6.05910e+02 -1.45484e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51756e+04 -9.03083e+04 6.05977e+05 2.95331e+02 -5.43427e+02 Constr. rmsd 3.05795e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18183999 vol min/aver 0.339! load imb.: force 12.1% pme mesh/force 1.089 Step Time 18184000 36368.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57646e+03 2.46042e+04 1.79194e+04 1.84089e+02 3.62757e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55779e+04 -2.02071e+03 -2.59119e+05 6.26374e+02 -1.44024e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54812e+04 -8.85423e+04 6.06028e+05 2.96967e+02 4.56438e+02 Constr. rmsd 3.10098e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18184999 vol min/aver 0.345! load imb.: force 9.4% pme mesh/force 1.103 Step Time 18185000 36370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45522e+03 2.46127e+04 1.79532e+04 1.76767e+02 3.32618e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.52917e+04 -1.87849e+03 -2.59174e+05 6.01634e+02 -1.44636e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47412e+04 -8.98944e+04 6.05899e+05 2.93006e+02 -3.06700e+02 Constr. rmsd 2.84223e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18185999 vol min/aver 0.299! load imb.: force 9.6% pme mesh/force 1.133 Step Time 18186000 36372.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34740e+03 2.44088e+04 1.81518e+04 1.70466e+02 3.48325e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55009e+04 -2.59823e+03 -2.58068e+05 6.23437e+02 -1.43980e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58298e+04 -8.81499e+04 6.06094e+05 2.98833e+02 4.62712e+01 Constr. rmsd 3.02773e-06 DD step 18186999 vol min/aver 0.296 load imb.: force 9.9% pme mesh/force 1.129 Step Time 18187000 36374.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37580e+03 2.47280e+04 1.81058e+04 1.61430e+02 3.44559e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54425e+04 -2.49909e+03 -2.58428e+05 6.11330e+02 -1.44057e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53373e+04 -8.87198e+04 6.06052e+05 2.96197e+02 3.64726e+02 Constr. rmsd 3.04313e-06 DD step 18187999 vol min/aver 0.315 load imb.: force 10.7% pme mesh/force 1.109 Step Time 18188000 36376.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48192e+03 2.48079e+04 1.81241e+04 2.15068e+02 3.59461e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.50913e+04 -2.87428e+03 -2.57636e+05 5.85860e+02 -1.43610e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53111e+04 -8.82986e+04 6.06094e+05 2.96057e+02 -1.02545e+02 Constr. rmsd 3.09382e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 18188999 vol min/aver 0.323! load imb.: force 16.5% pme mesh/force 1.107 Step Time 18189000 36378.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47166e+03 2.41513e+04 1.81709e+04 2.14641e+02 3.47594e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54802e+04 -2.28487e+03 -2.59246e+05 6.31902e+02 -1.44934e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52006e+04 -8.97334e+04 6.06202e+05 2.95466e+02 -2.07460e+02 Constr. rmsd 3.08256e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18189999 vol min/aver 0.360! load imb.: force 11.0% pme mesh/force 1.102 Step Time 18190000 36380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.77540e+03 2.38473e+04 1.81687e+04 1.82283e+02 3.44501e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.52273e+04 -2.34797e+03 -2.58834e+05 6.78632e+02 -1.44857e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47878e+04 -9.00697e+04 6.06201e+05 2.93256e+02 -3.52870e+02 Constr. rmsd 3.07301e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 18190999 vol min/aver 0.349! load imb.: force 10.7% pme mesh/force 1.076 Step Time 18191000 36382.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48678e+03 2.45500e+04 1.79793e+04 1.90531e+02 3.47223e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.52532e+04 -3.06088e+03 -2.57599e+05 5.96551e+02 -1.44131e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58979e+04 -8.82334e+04 6.06199e+05 2.99198e+02 -1.34037e+02 Constr. rmsd 3.13193e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18191999 vol min/aver 0.341! load imb.: force 9.9% pme mesh/force 1.118 Step Time 18192000 36384.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44954e+03 2.46349e+04 1.79693e+04 2.01660e+02 3.47664e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53556e+04 -2.39401e+03 -2.58290e+05 6.19191e+02 -1.43978e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46757e+04 -8.93019e+04 6.06267e+05 2.92656e+02 2.23583e+02 Constr. rmsd 2.93022e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18192999 vol min/aver 0.355! load imb.: force 11.1% pme mesh/force 1.102 Step Time 18193000 36386.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45757e+03 2.41960e+04 1.80743e+04 2.09337e+02 3.51220e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54136e+04 -2.64870e+03 -2.58108e+05 6.55739e+02 -1.44238e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46427e+04 -8.95948e+04 6.06313e+05 2.92479e+02 1.54554e+02 Constr. rmsd 2.89967e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18193999 vol min/aver 0.349! load imb.: force 11.0% pme mesh/force 1.096 Step Time 18194000 36388.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31869e+03 2.43844e+04 1.79411e+04 1.96717e+02 3.47337e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.52874e+04 -2.87486e+03 -2.57679e+05 5.94297e+02 -1.44358e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49224e+04 -8.94354e+04 6.06385e+05 2.93976e+02 3.45128e+02 Constr. rmsd 3.06108e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18194999 vol min/aver 0.356! load imb.: force 11.7% pme mesh/force 1.102 Step Time 18195000 36390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48741e+03 2.42931e+04 1.79094e+04 1.85214e+02 3.47306e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56594e+04 -2.26257e+03 -2.59038e+05 6.56277e+02 -1.44637e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51037e+04 -8.95331e+04 6.06490e+05 2.94947e+02 1.47408e+02 Constr. rmsd 2.94775e-06 DD step 18195999 vol min/aver 0.346 load imb.: force 15.1% pme mesh/force 1.084 Step Time 18196000 36392.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32640e+03 2.41259e+04 1.79785e+04 1.91676e+02 3.45809e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53669e+04 -2.44619e+03 -2.58876e+05 6.32849e+02 -1.45241e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54068e+04 -8.98346e+04 6.06491e+05 2.96569e+02 1.52754e+02 Constr. rmsd 3.01249e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18196999 vol min/aver 0.337! load imb.: force 9.8% pme mesh/force 1.116 Step Time 18197000 36394.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37194e+03 2.41373e+04 1.79855e+04 1.85482e+02 3.35262e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56233e+04 -2.04552e+03 -2.59739e+05 6.12748e+02 -1.45516e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43220e+04 -9.11939e+04 6.06621e+05 2.90762e+02 5.13378e+02 Constr. rmsd 2.89014e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18197999 vol min/aver 0.369! load imb.: force 13.2% pme mesh/force 1.071 Step Time 18198000 36396.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42831e+03 2.43332e+04 1.79086e+04 1.32441e+02 3.45018e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55000e+04 -2.45958e+03 -2.59150e+05 6.19441e+02 -1.45238e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50821e+04 -9.01557e+04 6.06669e+05 2.94831e+02 -4.86791e+02 Constr. rmsd 2.92272e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18198999 vol min/aver 0.350! load imb.: force 13.6% pme mesh/force 1.080 Step Time 18199000 36398.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46579e+03 2.40891e+04 1.77454e+04 1.82657e+02 3.37252e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.52081e+04 -2.21868e+03 -2.59106e+05 6.59151e+02 -1.45602e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44756e+04 -9.11262e+04 6.06619e+05 2.91585e+02 8.68961e+01 Constr. rmsd 2.83888e-06 DD step 18199999 vol min/aver 0.341 load imb.: force 13.1% pme mesh/force 1.061 Step Time 18200000 36400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42983e+03 2.42067e+04 1.78535e+04 1.59480e+02 3.42351e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.52932e+04 -2.15851e+03 -2.59911e+05 6.52873e+02 -1.46050e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43272e+04 -9.17233e+04 6.06663e+05 2.90790e+02 2.63134e+01 Constr. rmsd 2.99732e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18200999 vol min/aver 0.353! load imb.: force 11.5% pme mesh/force 1.050 Step Time 18201000 36402.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50128e+03 2.41920e+04 1.78558e+04 1.96354e+02 3.37724e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54490e+04 -2.71313e+03 -2.58639e+05 6.12826e+02 -1.45168e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50603e+04 -9.01077e+04 6.06772e+05 2.94714e+02 -1.81028e+01 Constr. rmsd 2.91769e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18201999 vol min/aver 0.354! load imb.: force 9.7% pme mesh/force 1.104 Step Time 18202000 36404.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44774e+03 2.42028e+04 1.77000e+04 1.62078e+02 3.43408e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56791e+04 -2.18268e+03 -2.58701e+05 6.65133e+02 -1.44592e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59789e+04 -8.86133e+04 6.06621e+05 2.99631e+02 5.23568e+02 Constr. rmsd 2.96642e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18202999 vol min/aver 0.356! load imb.: force 12.0% pme mesh/force 1.058 Step Time 18203000 36406.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61726e+03 2.44408e+04 1.78433e+04 2.29966e+02 3.40624e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56867e+04 -2.43868e+03 -2.59140e+05 6.36413e+02 -1.44718e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61733e+04 -8.85443e+04 6.06786e+05 3.00672e+02 -1.57286e+02 Constr. rmsd 3.23892e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18203999 vol min/aver 0.355! load imb.: force 11.1% pme mesh/force 1.055 Step Time 18204000 36408.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40755e+03 2.46192e+04 1.77897e+04 1.82811e+02 3.37127e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57828e+04 -2.36889e+03 -2.59069e+05 6.30890e+02 -1.44653e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50453e+04 -8.96080e+04 6.06834e+05 2.94634e+02 1.60923e+02 Constr. rmsd 3.07449e-06 DD step 18204999 vol min/aver 0.360 load imb.: force 7.7% pme mesh/force 1.114 Step Time 18205000 36410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42996e+03 2.45019e+04 1.78400e+04 1.85452e+02 3.45720e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55773e+04 -2.73201e+03 -2.58265e+05 6.49801e+02 -1.44355e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57495e+04 -8.86053e+04 6.06888e+05 2.98403e+02 8.67944e+01 Constr. rmsd 3.00381e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18205999 vol min/aver 0.349! load imb.: force 10.3% pme mesh/force 1.110 Step Time 18206000 36412.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57313e+03 2.45940e+04 1.80318e+04 1.84835e+02 3.38335e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57814e+04 -2.83376e+03 -2.58318e+05 6.25449e+02 -1.43978e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51826e+04 -8.87950e+04 6.06965e+05 2.95369e+02 -6.71688e+02 Constr. rmsd 3.06104e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 18206999 vol min/aver 0.375! load imb.: force 10.1% pme mesh/force 1.041 Step Time 18207000 36414.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40652e+03 2.46591e+04 1.79565e+04 1.65206e+02 3.46970e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56063e+04 -2.42341e+03 -2.59041e+05 6.94450e+02 -1.44507e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51354e+04 -8.93714e+04 6.07049e+05 2.95116e+02 8.95658e+01 Constr. rmsd 2.96217e-06 DD step 18207999 vol min/aver 0.362 load imb.: force 9.2% pme mesh/force 1.090 Step Time 18208000 36416.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43077e+03 2.42921e+04 1.80035e+04 1.87067e+02 3.32212e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55163e+04 -2.90545e+03 -2.57738e+05 6.01778e+02 -1.44290e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51244e+04 -8.91655e+04 6.06988e+05 2.95058e+02 -2.97619e+02 Constr. rmsd 2.92019e-06 DD step 18208999 vol min/aver 0.377 load imb.: force 9.3% pme mesh/force 1.110 Step Time 18209000 36418.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42429e+03 2.43664e+04 1.79767e+04 1.87392e+02 3.43923e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54807e+04 -2.27850e+03 -2.59177e+05 6.14134e+02 -1.44967e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47266e+04 -9.02403e+04 6.07035e+05 2.92928e+02 2.37949e+02 Constr. rmsd 2.93531e-06 DD step 18209999 vol min/aver 0.363 load imb.: force 11.7% pme mesh/force 1.053 Step Time 18210000 36420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50673e+03 2.46053e+04 1.77484e+04 1.58614e+02 3.32411e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54663e+04 -2.49575e+03 -2.58451e+05 6.39805e+02 -1.44498e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50786e+04 -8.94193e+04 6.06940e+05 2.94812e+02 -3.01092e+02 Constr. rmsd 3.03914e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18210999 vol min/aver 0.353! load imb.: force 11.9% pme mesh/force 1.090 Step Time 18211000 36422.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35028e+03 2.44835e+04 1.81233e+04 1.94376e+02 3.36375e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.52773e+04 -3.12434e+03 -2.57584e+05 6.74546e+02 -1.44241e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51722e+04 -8.90686e+04 6.06943e+05 2.95313e+02 -2.88852e+02 Constr. rmsd 2.97304e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18211999 vol min/aver 0.341! load imb.: force 11.3% pme mesh/force 1.070 Step Time 18212000 36424.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56089e+03 2.41879e+04 1.79225e+04 2.18865e+02 3.40307e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53421e+04 -2.75275e+03 -2.58221e+05 6.32130e+02 -1.44706e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50105e+04 -8.96959e+04 6.06980e+05 2.94448e+02 -2.97340e+02 Constr. rmsd 3.15172e-06 DD step 18212999 vol min/aver 0.355 load imb.: force 8.7% pme mesh/force 1.111 Step Time 18213000 36426.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51537e+03 2.47781e+04 1.78278e+04 1.57786e+02 3.36292e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.52398e+04 -2.09220e+03 -2.58423e+05 6.36737e+02 -1.43996e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55412e+04 -8.84552e+04 6.06992e+05 2.97288e+02 -4.04200e+02 Constr. rmsd 3.07975e-06 DD step 18213999 vol min/aver 0.366 load imb.: force 8.5% pme mesh/force 1.101 Step Time 18214000 36428.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49258e+03 2.45433e+04 1.81075e+04 2.29421e+02 3.49566e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53141e+04 -3.03770e+03 -2.57428e+05 6.67460e+02 -1.43616e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53830e+04 -8.82330e+04 6.07181e+05 2.96442e+02 -1.19770e+02 Constr. rmsd 3.03854e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18214999 vol min/aver 0.353! load imb.: force 10.3% pme mesh/force 1.108 Step Time 18215000 36430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51665e+03 2.46745e+04 1.79800e+04 1.82275e+02 3.37565e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53519e+04 -2.09175e+03 -2.58440e+05 6.69607e+02 -1.43781e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60685e+04 -8.77124e+04 6.07307e+05 3.00111e+02 -9.02086e+01 Constr. rmsd 3.11491e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18215999 vol min/aver 0.342! load imb.: force 11.0% pme mesh/force 1.093 Step Time 18216000 36432.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47122e+03 2.45900e+04 1.80008e+04 1.67419e+02 3.38193e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55195e+04 -2.60138e+03 -2.58260e+05 6.36047e+02 -1.44094e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60614e+04 -8.80326e+04 6.07323e+05 3.00073e+02 -1.25950e+02 Constr. rmsd 3.01389e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18216999 vol min/aver 0.320! load imb.: force 9.9% pme mesh/force 1.091 Step Time 18217000 36434.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45458e+03 2.46324e+04 1.81201e+04 1.70312e+02 3.51032e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56154e+04 -2.01360e+03 -2.58720e+05 6.75261e+02 -1.43555e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55945e+04 -8.79609e+04 6.07210e+05 2.97574e+02 1.27773e+02 Constr. rmsd 2.90463e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18217999 vol min/aver 0.306! load imb.: force 11.5% pme mesh/force 1.089 Step Time 18218000 36436.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39049e+03 2.45881e+04 1.79282e+04 2.00140e+02 3.49667e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55855e+04 -2.76905e+03 -2.58236e+05 6.44061e+02 -1.44171e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58656e+04 -8.83059e+04 6.07363e+05 2.99025e+02 -1.68459e+02 Constr. rmsd 3.01184e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18218999 vol min/aver 0.310! load imb.: force 11.0% pme mesh/force 1.073 Step Time 18219000 36438.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53426e+03 2.45808e+04 1.80449e+04 1.80654e+02 3.46835e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57480e+04 -2.76583e+03 -2.57612e+05 6.04443e+02 -1.43217e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55505e+04 -8.76662e+04 6.07212e+05 2.97338e+02 -2.69834e+02 Constr. rmsd 2.92649e-06 DD step 18219999 vol min/aver 0.325 load imb.: force 9.5% pme mesh/force 1.098 Step Time 18220000 36440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48173e+03 2.44607e+04 1.80963e+04 1.72865e+02 3.40048e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57649e+04 -2.40379e+03 -2.58693e+05 5.98072e+02 -1.44122e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56957e+04 -8.84264e+04 6.07271e+05 2.98116e+02 -3.81487e+01 Constr. rmsd 2.99573e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18220999 vol min/aver 0.348! load imb.: force 17.2% pme mesh/force 1.042 Step Time 18221000 36442.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54242e+03 2.43030e+04 1.81531e+04 1.77646e+02 3.42110e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55092e+04 -2.11242e+03 -2.59078e+05 6.31827e+02 -1.44452e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56460e+04 -8.88065e+04 6.07516e+05 2.97849e+02 8.71548e+02 Constr. rmsd 2.97366e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18221999 vol min/aver 0.328! load imb.: force 9.6% pme mesh/force 1.123 Step Time 18222000 36444.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53352e+03 2.44533e+04 1.79735e+04 1.84104e+02 3.43240e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.52885e+04 -2.67162e+03 -2.58773e+05 6.80146e+02 -1.44899e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50940e+04 -8.98047e+04 6.07474e+05 2.94895e+02 7.35320e+01 Constr. rmsd 2.94921e-06 DD step 18222999 vol min/aver 0.344 load imb.: force 7.5% pme mesh/force 1.105 Step Time 18223000 36446.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52576e+03 2.48894e+04 1.78388e+04 2.22630e+02 3.28897e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53877e+04 -2.59354e+03 -2.58454e+05 6.62359e+02 -1.44232e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46493e+04 -8.95830e+04 6.07522e+05 2.92515e+02 -3.89627e+02 Constr. rmsd 2.95162e-06 DD step 18223999 vol min/aver 0.348 load imb.: force 9.7% pme mesh/force 1.063 Step Time 18224000 36448.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54787e+03 2.43253e+04 1.79421e+04 1.95591e+02 3.30312e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53498e+04 -1.99585e+03 -2.58873e+05 6.57418e+02 -1.44547e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46790e+04 -8.98683e+04 6.07574e+05 2.92674e+02 1.39271e+02 Constr. rmsd 2.94815e-06 DD step 18224999 vol min/aver 0.300 load imb.: force 12.2% pme mesh/force 1.069 Step Time 18225000 36450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44831e+03 2.43241e+04 1.79285e+04 2.12125e+02 3.39720e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54995e+04 -2.23109e+03 -2.58592e+05 5.74029e+02 -1.44439e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55489e+04 -8.88903e+04 6.07672e+05 2.97330e+02 4.22651e+02 Constr. rmsd 2.98905e-06 DD step 18225999 vol min/aver 0.353 load imb.: force 11.3% pme mesh/force 1.058 Step Time 18226000 36452.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57016e+03 2.43073e+04 1.78323e+04 2.01298e+02 3.37144e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53916e+04 -2.76745e+03 -2.57955e+05 6.53948e+02 -1.44395e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51040e+04 -8.92907e+04 6.07652e+05 2.94949e+02 -1.02062e+02 Constr. rmsd 3.00405e-06 DD step 18226999 vol min/aver 0.358 load imb.: force 10.8% pme mesh/force 1.085 Step Time 18227000 36454.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39109e+03 2.43185e+04 1.78465e+04 2.06121e+02 3.41667e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55325e+04 -3.26771e+03 -2.57568e+05 6.42396e+02 -1.44482e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57647e+04 -8.87174e+04 6.07658e+05 2.98485e+02 -2.16946e+02 Constr. rmsd 3.00527e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18227999 vol min/aver 0.349! load imb.: force 22.6% pme mesh/force 1.008 Step Time 18228000 36456.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49922e+03 2.48130e+04 1.77673e+04 1.83104e+02 3.39675e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56083e+04 -2.58441e+03 -2.58207e+05 6.04448e+02 -1.43919e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45724e+04 -8.93469e+04 6.07842e+05 2.92103e+02 6.36616e+02 Constr. rmsd 2.83588e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18228999 vol min/aver 0.322! load imb.: force 9.7% pme mesh/force 1.083 Step Time 18229000 36458.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60047e+03 2.42965e+04 1.79387e+04 2.23404e+02 3.39902e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53079e+04 -3.03322e+03 -2.58297e+05 6.41191e+02 -1.44923e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51715e+04 -8.97513e+04 6.07705e+05 2.95309e+02 -6.75501e+02 Constr. rmsd 3.11069e-06 DD step 18229999 vol min/aver 0.328 load imb.: force 10.4% pme mesh/force 1.118 Step Time 18230000 36460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41808e+03 2.41671e+04 1.78166e+04 1.86814e+02 3.48078e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53798e+04 -2.59535e+03 -2.58546e+05 5.97826e+02 -1.45094e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47719e+04 -9.03223e+04 6.07680e+05 2.93171e+02 -2.63674e+02 Constr. rmsd 2.99608e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18230999 vol min/aver 0.326! load imb.: force 14.4% pme mesh/force 1.084 Step Time 18231000 36462.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36938e+03 2.42057e+04 1.78000e+04 1.88849e+02 3.43446e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57883e+04 -2.19571e+03 -2.59004e+05 6.67791e+02 -1.44745e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50087e+04 -8.97362e+04 6.07709e+05 2.94438e+02 1.49357e+02 Constr. rmsd 2.95498e-06 DD step 18231999 vol min/aver 0.313 load imb.: force 10.5% pme mesh/force 1.061 Step Time 18232000 36464.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35934e+03 2.44186e+04 1.79137e+04 2.00203e+02 3.51487e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53791e+04 -2.93458e+03 -2.57854e+05 6.49350e+02 -1.44354e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51371e+04 -8.92169e+04 6.07673e+05 2.95125e+02 1.35916e+02 Constr. rmsd 3.06536e-06 DD step 18232999 vol min/aver 0.340 load imb.: force 15.1% pme mesh/force 1.087 Step Time 18233000 36466.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59575e+03 2.42876e+04 1.81472e+04 1.83373e+02 3.43816e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55679e+04 -1.94175e+03 -2.59364e+05 6.86138e+02 -1.44400e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52427e+04 -8.91570e+04 6.07764e+05 2.95691e+02 7.36683e+01 Constr. rmsd 2.98330e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18233999 vol min/aver 0.357! load imb.: force 10.9% pme mesh/force 1.058 Step Time 18234000 36468.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66640e+03 2.44460e+04 1.81190e+04 2.09974e+02 3.46938e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54768e+04 -2.76073e+03 -2.57673e+05 6.54398e+02 -1.43392e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56568e+04 -8.77349e+04 6.07848e+05 2.97907e+02 -2.27253e+02 Constr. rmsd 2.97546e-06 DD step 18234999 vol min/aver 0.361 load imb.: force 12.7% pme mesh/force 1.072 Step Time 18235000 36470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39683e+03 2.45983e+04 1.79534e+04 1.72633e+02 3.46295e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56103e+04 -2.91622e+03 -2.57998e+05 6.42877e+02 -1.44077e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57557e+04 -8.83214e+04 6.08005e+05 2.98436e+02 1.21429e+02 Constr. rmsd 2.94238e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18235999 vol min/aver 0.362! load imb.: force 9.5% pme mesh/force 1.082 Step Time 18236000 36472.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51351e+03 2.44737e+04 1.80581e+04 1.74078e+02 3.49142e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56585e+04 -2.07998e+03 -2.59036e+05 6.52464e+02 -1.44094e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51028e+04 -8.89910e+04 6.08032e+05 2.94942e+02 3.04509e+02 Constr. rmsd 2.99240e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18236999 vol min/aver 0.348! load imb.: force 11.1% pme mesh/force 1.112 Step Time 18237000 36474.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58808e+03 2.47369e+04 1.79991e+04 1.56666e+02 3.46231e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55018e+04 -2.82091e+03 -2.57984e+05 6.18601e+02 -1.43741e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53421e+04 -8.83988e+04 6.07957e+05 2.96223e+02 -2.04443e+02 Constr. rmsd 3.00621e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18237999 vol min/aver 0.358! load imb.: force 13.8% pme mesh/force 1.105 Step Time 18238000 36476.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47632e+03 2.45951e+04 1.79516e+04 1.81882e+02 3.37903e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56242e+04 -2.08955e+03 -2.59181e+05 6.60835e+02 -1.44401e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56880e+04 -8.87134e+04 6.08058e+05 2.98074e+02 -3.14653e+01 Constr. rmsd 2.94962e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18238999 vol min/aver 0.368! load imb.: force 9.7% pme mesh/force 1.094 Step Time 18239000 36478.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52969e+03 2.41609e+04 1.81168e+04 1.82233e+02 3.40037e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55971e+04 -2.11648e+03 -2.58796e+05 6.05078e+02 -1.44321e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51151e+04 -8.92058e+04 6.08155e+05 2.95008e+02 -1.23129e+02 Constr. rmsd 3.05780e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18239999 vol min/aver 0.360! load imb.: force 12.2% pme mesh/force 1.072 Step Time 18240000 36480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54504e+03 2.45628e+04 1.79850e+04 1.95139e+02 3.37727e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54506e+04 -2.81519e+03 -2.58167e+05 5.97317e+02 -1.44269e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59253e+04 -8.83435e+04 6.08145e+05 2.99344e+02 -2.13926e+01 Constr. rmsd 3.10883e-06 DD step 18240999 vol min/aver 0.354 load imb.: force 11.2% pme mesh/force 1.069 Step Time 18241000 36482.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55400e+03 2.46690e+04 1.79407e+04 1.65384e+02 3.47909e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56879e+04 -2.48138e+03 -2.58810e+05 6.00260e+02 -1.44195e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55590e+04 -8.86359e+04 6.08156e+05 2.97384e+02 1.72006e+02 Constr. rmsd 3.05310e-06 DD step 18241999 vol min/aver 0.366 load imb.: force 10.8% pme mesh/force 1.104 Step Time 18242000 36484.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49145e+03 2.42198e+04 1.81090e+04 1.99187e+02 3.49885e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54751e+04 -1.25044e+03 -2.59086e+05 5.98754e+02 -1.43745e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54159e+04 -8.83288e+04 6.08127e+05 2.96618e+02 4.64476e+02 Constr. rmsd 3.06939e-06 DD step 18242999 vol min/aver 0.364 load imb.: force 14.7% pme mesh/force 1.066 Step Time 18243000 36486.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55346e+03 2.47516e+04 1.80223e+04 2.37701e+02 3.40763e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54579e+04 -2.80502e+03 -2.58114e+05 6.53090e+02 -1.43835e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50660e+04 -8.87693e+04 6.08194e+05 2.94745e+02 -3.09924e+02 Constr. rmsd 2.89792e-06 DD step 18243999 vol min/aver 0.325 load imb.: force 11.4% pme mesh/force 1.059 Step Time 18244000 36488.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40317e+03 2.45082e+04 1.79706e+04 1.70185e+02 3.36198e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55104e+04 -1.91753e+03 -2.58796e+05 6.11686e+02 -1.44177e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56870e+04 -8.84900e+04 6.08065e+05 2.98069e+02 4.61256e+01 Constr. rmsd 3.05133e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18244999 vol min/aver 0.341! load imb.: force 11.1% pme mesh/force 1.055 Step Time 18245000 36490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44648e+03 2.46303e+04 1.81461e+04 2.01187e+02 3.46767e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56584e+04 -3.04714e+03 -2.57256e+05 6.34331e+02 -1.43118e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56052e+04 -8.75133e+04 6.08131e+05 2.97631e+02 -3.58988e+02 Constr. rmsd 2.99478e-06 DD step 18245999 vol min/aver 0.354 load imb.: force 12.5% pme mesh/force 1.084 Step Time 18246000 36492.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32739e+03 2.42171e+04 1.80132e+04 1.95816e+02 3.37224e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57644e+04 -2.94856e+03 -2.58479e+05 6.41079e+02 -1.44896e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56160e+04 -8.92799e+04 6.08099e+05 2.97689e+02 -8.37506e+02 Constr. rmsd 2.92706e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 18246999 vol min/aver 0.359! load imb.: force 11.9% pme mesh/force 1.096 Step Time 18247000 36494.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29012e+03 2.43448e+04 1.80469e+04 1.70600e+02 3.39624e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55314e+04 -2.39111e+03 -2.58461e+05 6.36144e+02 -1.44436e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50702e+04 -8.93661e+04 6.08228e+05 2.94767e+02 1.46383e+02 Constr. rmsd 2.98623e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18247999 vol min/aver 0.336! load imb.: force 12.2% pme mesh/force 1.050 Step Time 18248000 36496.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61390e+03 2.46346e+04 1.78838e+04 2.00398e+02 3.41480e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55572e+04 -2.38038e+03 -2.58663e+05 6.29963e+02 -1.44109e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49540e+04 -8.91551e+04 6.08354e+05 2.94145e+02 8.10949e+01 Constr. rmsd 2.87288e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18248999 vol min/aver 0.331! load imb.: force 11.2% pme mesh/force 1.072 Step Time 18249000 36498.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40211e+03 2.42230e+04 1.81178e+04 1.65240e+02 3.54710e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55422e+04 -2.46419e+03 -2.58315e+05 6.17421e+02 -1.44165e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53577e+04 -8.88069e+04 6.08392e+05 2.96306e+02 1.18734e+02 Constr. rmsd 2.93539e-06 DD step 18249999 vol min/aver 0.345 load imb.: force 19.5% pme mesh/force 1.063 Step Time 18250000 36500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64288e+03 2.43907e+04 1.81405e+04 2.25337e+02 3.39728e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56693e+04 -3.11641e+03 -2.56765e+05 6.53991e+02 -1.42762e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57343e+04 -8.70274e+04 6.08369e+05 2.98322e+02 -4.63712e+02 Constr. rmsd 3.12916e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18250999 vol min/aver 0.313! load imb.: force 8.6% pme mesh/force 1.106 Step Time 18251000 36502.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58065e+03 2.40489e+04 1.81859e+04 1.70221e+02 3.47932e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56694e+04 -2.58342e+03 -2.58348e+05 6.57356e+02 -1.44140e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52557e+04 -8.88841e+04 6.08418e+05 2.95760e+02 -4.32574e+02 Constr. rmsd 2.99102e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18251999 vol min/aver 0.308! load imb.: force 9.3% pme mesh/force 1.081 Step Time 18252000 36504.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52222e+03 2.46802e+04 1.80344e+04 1.83044e+02 3.47997e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58092e+04 -2.96047e+03 -2.58658e+05 6.37145e+02 -1.44272e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51565e+04 -8.91156e+04 6.08519e+05 2.95229e+02 -2.21960e+02 Constr. rmsd 3.01594e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18252999 vol min/aver 0.286! load imb.: force 10.6% pme mesh/force 1.059 Step Time 18253000 36506.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41267e+03 2.40567e+04 1.79536e+04 1.87605e+02 3.41756e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54978e+04 -1.61153e+03 -2.59600e+05 5.93610e+02 -1.45092e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51644e+04 -8.99280e+04 6.08440e+05 2.95271e+02 3.94646e+01 Constr. rmsd 2.93305e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18253999 vol min/aver 0.308! load imb.: force 7.6% pme mesh/force 1.125 Step Time 18254000 36508.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57369e+03 2.43587e+04 1.81363e+04 1.65229e+02 3.49132e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55003e+04 -2.14871e+03 -2.58675e+05 6.40369e+02 -1.43958e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50353e+04 -8.89223e+04 6.08490e+05 2.94580e+02 -1.97355e+02 Constr. rmsd 3.03458e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18254999 vol min/aver 0.303! load imb.: force 9.6% pme mesh/force 1.082 Step Time 18255000 36510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58636e+03 2.43455e+04 1.80833e+04 1.81049e+02 3.39469e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55258e+04 -2.86553e+03 -2.58381e+05 6.72546e+02 -1.44457e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48958e+04 -8.95614e+04 6.08638e+05 2.93834e+02 -2.52050e+02 Constr. rmsd 2.94268e-06 DD step 18255999 vol min/aver 0.318 load imb.: force 9.3% pme mesh/force 1.073 Step Time 18256000 36512.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44223e+03 2.42681e+04 1.78735e+04 2.09586e+02 3.45983e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56548e+04 -2.31705e+03 -2.59150e+05 6.11676e+02 -1.44948e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49717e+04 -8.99761e+04 6.08725e+05 2.94240e+02 -2.19272e+02 Constr. rmsd 3.15681e-06 DD step 18256999 vol min/aver 0.297 load imb.: force 11.6% pme mesh/force 1.080 Step Time 18257000 36514.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54733e+03 2.43699e+04 1.80443e+04 2.11400e+02 3.39949e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55431e+04 -2.77948e+03 -2.58777e+05 6.18207e+02 -1.44823e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45053e+04 -9.03180e+04 6.08840e+05 2.91744e+02 -1.00257e+02 Constr. rmsd 2.94350e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18257999 vol min/aver 0.295! load imb.: force 10.1% pme mesh/force 1.055 Step Time 18258000 36516.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48917e+03 2.43070e+04 1.79682e+04 1.66034e+02 3.49455e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55773e+04 -2.73037e+03 -2.58319e+05 6.47535e+02 -1.44399e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51032e+04 -8.92963e+04 6.08864e+05 2.94944e+02 -1.28953e+02 Constr. rmsd 3.08450e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18258999 vol min/aver 0.302! load imb.: force 11.9% pme mesh/force 1.081 Step Time 18259000 36518.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58732e+03 2.45021e+04 1.79077e+04 1.77538e+02 3.55561e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55754e+04 -2.44929e+03 -2.58477e+05 6.26493e+02 -1.43994e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59965e+04 -8.79972e+04 6.09024e+05 2.99726e+02 -1.52308e+01 Constr. rmsd 2.92632e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18259999 vol min/aver 0.306! load imb.: force 9.2% pme mesh/force 1.124 Step Time 18260000 36520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63445e+03 2.41357e+04 1.80301e+04 1.97788e+02 3.40101e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55380e+04 -2.30756e+03 -2.58347e+05 6.35114e+02 -1.44082e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54588e+04 -8.86236e+04 6.08899e+05 2.96847e+02 1.42719e+01 Constr. rmsd 2.94063e-06 DD step 18260999 vol min/aver 0.313 load imb.: force 9.6% pme mesh/force 1.061 Step Time 18261000 36522.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40437e+03 2.42985e+04 1.80534e+04 1.82164e+02 3.50601e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56653e+04 -2.48155e+03 -2.58582e+05 6.22037e+02 -1.44332e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51513e+04 -8.91802e+04 6.08863e+05 2.95202e+02 -4.40456e+02 Constr. rmsd 2.86875e-06 DD step 18261999 vol min/aver 0.315 load imb.: force 12.7% pme mesh/force 1.069 Step Time 18262000 36524.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56691e+03 2.43379e+04 1.81061e+04 1.74336e+02 3.52319e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55825e+04 -2.40269e+03 -2.58517e+05 6.15487e+02 -1.44013e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57104e+04 -8.83030e+04 6.08886e+05 2.98194e+02 9.88850e+01 Constr. rmsd 2.94219e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18262999 vol min/aver 0.326! load imb.: force 9.5% pme mesh/force 1.113 Step Time 18263000 36526.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48794e+03 2.46032e+04 1.81337e+04 1.58494e+02 3.47994e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54227e+04 -2.55426e+03 -2.57867e+05 6.95480e+02 -1.43440e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56131e+04 -8.78270e+04 6.08910e+05 2.97674e+02 3.35518e+02 Constr. rmsd 2.99166e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18263999 vol min/aver 0.324! load imb.: force 14.5% pme mesh/force 1.097 Step Time 18264000 36528.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55628e+03 2.46731e+04 1.78777e+04 2.11357e+02 3.59343e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56369e+04 -2.90628e+03 -2.56902e+05 6.22098e+02 -1.42637e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59229e+04 -8.67146e+04 6.08816e+05 2.99331e+02 1.34981e+01 Constr. rmsd 3.10908e-06 DD step 18264999 vol min/aver 0.352 load imb.: force 10.4% pme mesh/force 1.072 Step Time 18265000 36530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.74660e+03 2.47358e+04 1.81447e+04 2.09743e+02 3.39730e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54149e+04 -1.72713e+03 -2.58098e+05 6.12152e+02 -1.42564e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58524e+04 -8.67116e+04 6.09002e+05 2.98954e+02 1.63651e+02 Constr. rmsd 2.93432e-06 DD step 18265999 vol min/aver 0.333 load imb.: force 11.7% pme mesh/force 1.091 Step Time 18266000 36532.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66967e+03 2.42734e+04 1.80121e+04 1.72612e+02 3.48856e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55436e+04 -2.42161e+03 -2.58382e+05 5.73121e+02 -1.44071e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58689e+04 -8.82020e+04 6.08955e+05 2.99042e+02 -3.00284e+01 Constr. rmsd 3.02866e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18266999 vol min/aver 0.331! load imb.: force 9.5% pme mesh/force 1.101 Step Time 18267000 36534.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41439e+03 2.44355e+04 1.81226e+04 2.10352e+02 3.50789e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54566e+04 -2.42998e+03 -2.58005e+05 6.57544e+02 -1.43630e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54375e+04 -8.81922e+04 6.09004e+05 2.96734e+02 -1.41177e+02 Constr. rmsd 2.91622e-06 DD step 18267999 vol min/aver 0.323 load imb.: force 10.1% pme mesh/force 1.068 Step Time 18268000 36536.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51434e+03 2.43201e+04 1.80960e+04 1.65464e+02 3.43289e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56668e+04 -1.84243e+03 -2.59613e+05 5.97188e+02 -1.44663e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53866e+04 -8.92761e+04 6.08945e+05 2.96461e+02 -3.29520e+02 Constr. rmsd 3.04616e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 18268999 vol min/aver 0.341! load imb.: force 11.7% pme mesh/force 1.076 Step Time 18269000 36538.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37922e+03 2.41255e+04 1.79176e+04 1.88300e+02 3.48981e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55264e+04 -1.87482e+03 -2.58680e+05 6.51417e+02 -1.44277e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58690e+04 -8.84077e+04 6.09005e+05 2.99043e+02 2.77214e+02 Constr. rmsd 3.21374e-06 DD step 18269999 vol min/aver 0.350 load imb.: force 11.0% pme mesh/force 1.065 Step Time 18270000 36540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44199e+03 2.47070e+04 1.79725e+04 1.67007e+02 3.44122e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54599e+04 -2.03801e+03 -2.58660e+05 6.68702e+02 -1.43839e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50147e+04 -8.88247e+04 6.09105e+05 2.94470e+02 -1.36003e+02 Constr. rmsd 3.01936e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18270999 vol min/aver 0.341! load imb.: force 10.8% pme mesh/force 1.097 Step Time 18271000 36542.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23974e+03 2.44393e+04 1.78501e+04 1.75540e+02 3.41123e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56065e+04 -2.24730e+03 -2.59068e+05 6.09728e+02 -1.44983e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55697e+04 -8.94133e+04 6.09122e+05 2.97441e+02 3.33407e+02 Constr. rmsd 3.00828e-06 DD step 18271999 vol min/aver 0.353 load imb.: force 10.8% pme mesh/force 1.078 Step Time 18272000 36544.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29100e+03 2.44327e+04 1.79776e+04 2.09075e+02 3.41281e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54488e+04 -2.19338e+03 -2.58411e+05 6.36047e+02 -1.44197e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53994e+04 -8.87975e+04 6.09216e+05 2.96529e+02 1.69713e+02 Constr. rmsd 3.12557e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18272999 vol min/aver 0.364! load imb.: force 10.9% pme mesh/force 1.052 Step Time 18273000 36546.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37848e+03 2.41470e+04 1.79071e+04 1.71933e+02 3.54032e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59970e+04 -2.08250e+03 -2.59302e+05 6.24736e+02 -1.44618e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63240e+04 -8.82941e+04 6.09275e+05 3.01478e+02 2.07505e+02 Constr. rmsd 3.16810e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18273999 vol min/aver 0.350! load imb.: force 11.8% pme mesh/force 1.054 Step Time 18274000 36548.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50579e+03 2.41885e+04 1.81495e+04 1.96862e+02 3.49022e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57599e+04 -1.92855e+03 -2.58987e+05 6.24747e+02 -1.44000e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51923e+04 -8.88073e+04 6.09261e+05 2.95421e+02 5.40038e+01 Constr. rmsd 3.05683e-06 DD step 18274999 vol min/aver 0.359 load imb.: force 12.9% pme mesh/force 1.102 Step Time 18275000 36550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66653e+03 2.44069e+04 1.80821e+04 1.83952e+02 3.48813e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58688e+04 -1.49727e+03 -2.59698e+05 6.34237e+02 -1.43865e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54603e+04 -8.84043e+04 6.09354e+05 2.96855e+02 3.69641e+02 Constr. rmsd 2.96541e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18275999 vol min/aver 0.347! load imb.: force 13.7% pme mesh/force 1.069 Step Time 18276000 36552.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46506e+03 2.40932e+04 1.81116e+04 2.48024e+02 3.52730e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58436e+04 -2.33374e+03 -2.59127e+05 6.10662e+02 -1.44561e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52373e+04 -8.93235e+04 6.09298e+05 2.95662e+02 2.72283e+02 Constr. rmsd 3.08501e-06 DD step 18276999 vol min/aver 0.349 load imb.: force 10.4% pme mesh/force 1.112 Step Time 18277000 36554.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61146e+03 2.43704e+04 1.79079e+04 2.10611e+02 3.44891e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57322e+04 -2.82886e+03 -2.57952e+05 6.09406e+02 -1.43890e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48962e+04 -8.89941e+04 6.09270e+05 2.93836e+02 -1.44266e+02 Constr. rmsd 2.88544e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18277999 vol min/aver 0.344! load imb.: force 10.7% pme mesh/force 1.112 Step Time 18278000 36556.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39097e+03 2.41710e+04 1.79652e+04 1.63296e+02 3.41843e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55442e+04 -2.65724e+03 -2.57809e+05 6.37952e+02 -1.44175e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64677e+04 -8.77072e+04 6.09240e+05 3.02248e+02 -3.56184e+02 Constr. rmsd 3.12668e-06 DD step 18278999 vol min/aver 0.344 load imb.: force 11.7% pme mesh/force 1.062 Step Time 18279000 36558.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39470e+03 2.42302e+04 1.78988e+04 2.04107e+02 3.46843e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56846e+04 -1.45633e+03 -2.58590e+05 6.14341e+02 -1.43551e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55471e+04 -8.80043e+04 6.09293e+05 2.97320e+02 5.49290e+02 Constr. rmsd 3.24449e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18279999 vol min/aver 0.349! load imb.: force 8.6% pme mesh/force 1.097 Step Time 18280000 36560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53315e+03 2.42824e+04 1.79390e+04 1.81856e+02 3.35280e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57700e+04 -2.52818e+03 -2.57884e+05 6.28412e+02 -1.43725e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53318e+04 -8.83931e+04 6.09429e+05 2.96168e+02 -5.05751e+01 Constr. rmsd 3.01859e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18280999 vol min/aver 0.347! load imb.: force 11.7% pme mesh/force 1.120 Step Time 18281000 36562.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29372e+03 2.42486e+04 1.79084e+04 1.54791e+02 3.38302e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56038e+04 -2.12713e+03 -2.58479e+05 6.68655e+02 -1.44345e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53661e+04 -8.89789e+04 6.09486e+05 2.96351e+02 6.83290e+01 Constr. rmsd 3.04399e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18281999 vol min/aver 0.354! load imb.: force 11.9% pme mesh/force 1.092 Step Time 18282000 36564.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34584e+03 2.41149e+04 1.79266e+04 1.85789e+02 3.50674e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56308e+04 -2.13191e+03 -2.58878e+05 6.65132e+02 -1.44634e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48995e+04 -8.97348e+04 6.09687e+05 2.93854e+02 -4.92067e+01 Constr. rmsd 2.93246e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18282999 vol min/aver 0.337! load imb.: force 10.8% pme mesh/force 1.065 Step Time 18283000 36566.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53239e+03 2.47049e+04 1.80142e+04 1.82783e+02 3.43137e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55410e+04 -2.47793e+03 -2.57765e+05 6.39268e+02 -1.43197e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55147e+04 -8.76827e+04 6.09596e+05 2.97146e+02 -2.16544e+02 Constr. rmsd 2.98075e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18283999 vol min/aver 0.335! load imb.: force 13.2% pme mesh/force 1.059 Step Time 18284000 36568.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51977e+03 2.46435e+04 1.82472e+04 2.21631e+02 3.38129e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55365e+04 -2.59931e+03 -2.58394e+05 6.22122e+02 -1.43822e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59361e+04 -8.78856e+04 6.09765e+05 2.99402e+02 -1.63275e+02 Constr. rmsd 2.98940e-06 DD step 18284999 vol min/aver 0.333 load imb.: force 14.4% pme mesh/force 1.100 Step Time 18285000 36570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51506e+03 2.42804e+04 1.82412e+04 1.74432e+02 3.50480e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54349e+04 -1.59579e+03 -2.58357e+05 5.78529e+02 -1.43224e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60229e+04 -8.72010e+04 6.09744e+05 2.99867e+02 7.07034e+02 Constr. rmsd 3.04752e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18285999 vol min/aver 0.313! load imb.: force 10.9% pme mesh/force 1.113 Step Time 18286000 36572.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48792e+03 2.44833e+04 1.79901e+04 2.00762e+02 3.39128e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57155e+04 -2.39431e+03 -2.57864e+05 6.51623e+02 -1.43338e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49881e+04 -8.83495e+04 6.09727e+05 2.94328e+02 -4.00743e+02 Constr. rmsd 2.93684e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18286999 vol min/aver 0.334! load imb.: force 11.8% pme mesh/force 1.041 Step Time 18287000 36574.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49350e+03 2.44278e+04 1.80422e+04 1.70251e+02 3.45526e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55475e+04 -2.90890e+03 -2.57642e+05 6.49867e+02 -1.43765e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46899e+04 -8.90748e+04 6.09910e+05 2.92732e+02 -9.45638e+01 Constr. rmsd 2.98586e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18287999 vol min/aver 0.331! load imb.: force 9.9% pme mesh/force 1.103 Step Time 18288000 36576.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45153e+03 2.38607e+04 1.79349e+04 1.86203e+02 3.31930e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53141e+04 -2.25623e+03 -2.58925e+05 5.98834e+02 -1.45516e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52871e+04 -9.02284e+04 6.09965e+05 2.95928e+02 1.36812e+02 Constr. rmsd 3.12259e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18288999 vol min/aver 0.316! load imb.: force 11.1% pme mesh/force 1.071 Step Time 18289000 36578.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58483e+03 2.42020e+04 1.79048e+04 1.78222e+02 3.42323e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53750e+04 -2.47244e+03 -2.58659e+05 6.65375e+02 -1.44798e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54373e+04 -8.93605e+04 6.09819e+05 2.96732e+02 -2.62661e+02 Constr. rmsd 2.98492e-06 DD step 18289999 vol min/aver 0.322 load imb.: force 13.3% pme mesh/force 1.109 Step Time 18290000 36580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50953e+03 2.40682e+04 1.79573e+04 2.01558e+02 3.50216e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54867e+04 -1.93324e+03 -2.58953e+05 6.25789e+02 -1.44535e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55502e+04 -8.89851e+04 6.09927e+05 2.97336e+02 3.64363e+02 Constr. rmsd 3.05192e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18290999 vol min/aver 0.320! load imb.: force 10.6% pme mesh/force 1.057 Step Time 18291000 36582.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50514e+03 2.40670e+04 1.79549e+04 1.82963e+02 3.41765e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53673e+04 -1.61157e+03 -2.58940e+05 6.15011e+02 -1.44441e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54986e+04 -8.89426e+04 6.09927e+05 2.97061e+02 5.32712e+02 Constr. rmsd 3.01930e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18291999 vol min/aver 0.311! load imb.: force 12.5% pme mesh/force 1.078 Step Time 18292000 36584.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38360e+03 2.46018e+04 1.79452e+04 1.89078e+02 3.45494e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54117e+04 -1.84583e+03 -2.58867e+05 6.16026e+02 -1.44110e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58639e+04 -8.82462e+04 6.10110e+05 2.99016e+02 5.23567e+02 Constr. rmsd 3.02640e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18292999 vol min/aver 0.342! load imb.: force 10.1% pme mesh/force 1.092 Step Time 18293000 36586.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60201e+03 2.42740e+04 1.81250e+04 1.83806e+02 3.38579e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54147e+04 -2.51573e+03 -2.57521e+05 6.32375e+02 -1.43419e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52904e+04 -8.81283e+04 6.10084e+05 2.95946e+02 -2.01356e+02 Constr. rmsd 3.20944e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18293999 vol min/aver 0.328! load imb.: force 10.6% pme mesh/force 1.082 Step Time 18294000 36588.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53382e+03 2.44687e+04 1.81544e+04 1.36394e+02 3.54525e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.52604e+04 -2.81418e+03 -2.58158e+05 6.01505e+02 -1.44271e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56481e+04 -8.86232e+04 6.10123e+05 2.97860e+02 1.72593e+02 Constr. rmsd 2.99878e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18294999 vol min/aver 0.337! load imb.: force 15.2% pme mesh/force 1.059 Step Time 18295000 36590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54524e+03 2.43663e+04 1.80828e+04 2.17017e+02 3.40651e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53945e+04 -2.33128e+03 -2.58407e+05 5.99938e+02 -1.44126e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59497e+04 -8.81765e+04 6.10204e+05 2.99475e+02 -1.03811e+02 Constr. rmsd 2.99326e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 18295999 vol min/aver 0.347! load imb.: force 9.1% pme mesh/force 1.058 Step Time 18296000 36592.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45418e+03 2.40613e+04 1.80938e+04 1.80499e+02 3.41919e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54302e+04 -2.38092e+03 -2.57808e+05 6.32501e+02 -1.43918e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57767e+04 -8.81409e+04 6.10266e+05 2.98549e+02 3.94748e+02 Constr. rmsd 3.06040e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18296999 vol min/aver 0.333! load imb.: force 11.3% pme mesh/force 1.092 Step Time 18297000 36594.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36532e+03 2.42929e+04 1.80068e+04 1.56295e+02 3.46062e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54271e+04 -2.74758e+03 -2.57881e+05 6.49305e+02 -1.44270e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54271e+04 -8.88429e+04 6.10118e+05 2.96678e+02 -1.79883e+02 Constr. rmsd 2.99240e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18297999 vol min/aver 0.346! load imb.: force 10.1% pme mesh/force 1.134 Step Time 18298000 36596.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50818e+03 2.42676e+04 1.81127e+04 1.50749e+02 3.43271e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54034e+04 -1.94693e+03 -2.58957e+05 5.86082e+02 -1.44443e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48993e+04 -8.95437e+04 6.10281e+05 2.93853e+02 -4.06188e+01 Constr. rmsd 3.04178e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18298999 vol min/aver 0.338! load imb.: force 11.3% pme mesh/force 1.083 Step Time 18299000 36598.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45045e+03 2.43812e+04 1.80362e+04 2.02641e+02 3.48929e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55728e+04 -2.29338e+03 -2.58858e+05 6.47429e+02 -1.44371e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53120e+04 -8.90592e+04 6.10379e+05 2.96061e+02 4.49089e+02 Constr. rmsd 3.07284e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18299999 vol min/aver 0.364! load imb.: force 10.4% pme mesh/force 1.111 Step Time 18300000 36600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43917e+03 2.44868e+04 1.79802e+04 1.72076e+02 3.42352e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55663e+04 -1.50747e+03 -2.59771e+05 6.53901e+02 -1.44557e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56159e+04 -8.89407e+04 6.10269e+05 2.97688e+02 3.77788e+02 Constr. rmsd 3.03317e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18300999 vol min/aver 0.356! load imb.: force 10.3% pme mesh/force 1.121 Step Time 18301000 36602.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48813e+03 2.44036e+04 1.80117e+04 1.71021e+02 3.40590e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56482e+04 -2.79714e+03 -2.57966e+05 6.23607e+02 -1.44011e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51767e+04 -8.88341e+04 6.10288e+05 2.95337e+02 -4.56904e+02 Constr. rmsd 3.03555e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18301999 vol min/aver 0.355! load imb.: force 11.4% pme mesh/force 1.107 Step Time 18302000 36604.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36877e+03 2.43664e+04 1.79886e+04 1.74704e+02 3.48871e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56851e+04 -2.66135e+03 -2.57921e+05 6.56191e+02 -1.43854e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59113e+04 -8.79426e+04 6.10328e+05 2.99269e+02 -9.76351e+01 Constr. rmsd 3.10944e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18302999 vol min/aver 0.350! load imb.: force 8.5% pme mesh/force 1.100 Step Time 18303000 36606.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48263e+03 2.45965e+04 1.80753e+04 1.59557e+02 3.43804e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54106e+04 -2.68849e+03 -2.58457e+05 6.35923e+02 -1.44347e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56120e+04 -8.87354e+04 6.10531e+05 2.97667e+02 6.25506e+01 Constr. rmsd 2.99044e-06 DD step 18303999 vol min/aver 0.357 load imb.: force 10.0% pme mesh/force 1.076 Step Time 18304000 36608.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58877e+03 2.43405e+04 1.79749e+04 1.58672e+02 3.32337e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55043e+04 -2.27104e+03 -2.58652e+05 5.72322e+02 -1.44460e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48542e+04 -8.96055e+04 6.10511e+05 2.93611e+02 -4.87641e+01 Constr. rmsd 2.89836e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 18304999 vol min/aver 0.349! load imb.: force 8.8% pme mesh/force 1.118 Step Time 18305000 36610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47584e+03 2.43204e+04 1.79374e+04 1.69240e+02 3.54310e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55824e+04 -2.32740e+03 -2.58505e+05 6.43191e+02 -1.44161e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52554e+04 -8.89058e+04 6.10384e+05 2.95759e+02 -8.12838e+01 Constr. rmsd 3.12062e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 18305999 vol min/aver 0.342! load imb.: force 10.2% pme mesh/force 1.090 Step Time 18306000 36612.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49280e+03 2.45848e+04 1.81111e+04 2.10413e+02 3.32501e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54888e+04 -2.61526e+03 -2.58152e+05 6.35883e+02 -1.43919e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61630e+04 -8.77560e+04 6.10650e+05 3.00617e+02 9.84797e+01 Constr. rmsd 3.22725e-06 DD step 18306999 vol min/aver 0.348 load imb.: force 8.3% pme mesh/force 1.100 Step Time 18307000 36614.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58288e+03 2.46162e+04 1.81118e+04 1.79723e+02 3.48931e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56198e+04 -2.16971e+03 -2.58278e+05 6.39874e+02 -1.43208e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55467e+04 -8.76617e+04 6.10681e+05 2.97318e+02 -1.05568e+02 Constr. rmsd 3.12007e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18307999 vol min/aver 0.336! load imb.: force 10.7% pme mesh/force 1.105 Step Time 18308000 36616.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56011e+03 2.45056e+04 1.80237e+04 1.73851e+02 3.38055e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57082e+04 -2.65268e+03 -2.58186e+05 6.65472e+02 -1.43822e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47635e+04 -8.90581e+04 6.10711e+05 2.93125e+02 -4.62117e+02 Constr. rmsd 2.87179e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18308999 vol min/aver 0.347! load imb.: force 10.7% pme mesh/force 1.091 Step Time 18309000 36618.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42919e+03 2.44569e+04 1.79122e+04 1.75246e+02 3.49194e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58925e+04 -2.10224e+03 -2.59076e+05 6.59917e+02 -1.44161e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46798e+04 -8.94807e+04 6.10803e+05 2.92678e+02 1.43986e+02 Constr. rmsd 2.88017e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 18309999 vol min/aver 0.352! load imb.: force 8.0% pme mesh/force 1.091 Step Time 18310000 36620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42843e+03 2.41226e+04 1.78497e+04 2.35776e+02 3.28919e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58993e+04 -2.71526e+03 -2.58762e+05 5.99645e+02 -1.45052e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46483e+04 -9.04042e+04 6.10814e+05 2.92509e+02 -3.95574e+02 Constr. rmsd 2.95896e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18310999 vol min/aver 0.341! load imb.: force 10.3% pme mesh/force 1.116 Step Time 18311000 36622.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48297e+03 2.47613e+04 1.81663e+04 1.96261e+02 3.24678e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56585e+04 -2.22855e+03 -2.59286e+05 6.65665e+02 -1.44337e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47101e+04 -8.96270e+04 6.10976e+05 2.92840e+02 -3.32635e+02 Constr. rmsd 2.90316e-06 DD step 18311999 vol min/aver 0.343 load imb.: force 11.2% pme mesh/force 1.089 Step Time 18312000 36624.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48246e+03 2.40748e+04 1.79742e+04 1.92686e+02 3.53315e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62224e+04 -2.16264e+03 -2.59373e+05 6.43263e+02 -1.44413e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55937e+04 -8.88189e+04 6.10844e+05 2.97569e+02 4.52211e+02 Constr. rmsd 2.91277e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18312999 vol min/aver 0.349! load imb.: force 10.8% pme mesh/force 1.059 Step Time 18313000 36626.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57367e+03 2.42803e+04 1.79978e+04 1.97874e+02 3.39490e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58787e+04 -2.08007e+03 -2.59165e+05 6.12448e+02 -1.44309e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58004e+04 -8.85090e+04 6.10769e+05 2.98676e+02 1.86390e+02 Constr. rmsd 2.99685e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18313999 vol min/aver 0.346! load imb.: force 9.9% pme mesh/force 1.130 Step Time 18314000 36628.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28597e+03 2.42431e+04 1.80343e+04 1.91720e+02 3.37738e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55825e+04 -2.23185e+03 -2.59464e+05 6.83252e+02 -1.45297e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53220e+04 -8.99754e+04 6.10909e+05 2.96115e+02 5.80136e+01 Constr. rmsd 2.94142e-06 DD step 18314999 vol min/aver 0.349 load imb.: force 14.8% pme mesh/force 1.068 Step Time 18315000 36630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52761e+03 2.45218e+04 1.79024e+04 2.07796e+02 3.33609e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60866e+04 -2.36844e+03 -2.59333e+05 6.43743e+02 -1.44476e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50428e+04 -8.94328e+04 6.11146e+05 2.94621e+02 3.57366e+02 Constr. rmsd 2.90374e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18315999 vol min/aver 0.341! load imb.: force 12.2% pme mesh/force 1.093 Step Time 18316000 36632.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48957e+03 2.45399e+04 1.81394e+04 1.82384e+02 3.51853e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58390e+04 -2.39962e+03 -2.58918e+05 6.23022e+02 -1.43986e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56270e+04 -8.83592e+04 6.10975e+05 2.97748e+02 2.93648e+02 Constr. rmsd 2.90494e-06 DD step 18316999 vol min/aver 0.352 load imb.: force 11.5% pme mesh/force 1.066 Step Time 18317000 36634.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48916e+03 2.43407e+04 1.80324e+04 1.76181e+02 3.42871e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58079e+04 -2.42343e+03 -2.58520e+05 6.30771e+02 -1.44037e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50032e+04 -8.90341e+04 6.11119e+05 2.94409e+02 5.63253e+01 Constr. rmsd 2.92329e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18317999 vol min/aver 0.351! load imb.: force 11.3% pme mesh/force 1.145 Step Time 18318000 36636.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35344e+03 2.42208e+04 1.78029e+04 1.71680e+02 3.38763e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58759e+04 -2.90747e+03 -2.58286e+05 6.29617e+02 -1.44752e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50024e+04 -8.97492e+04 6.11027e+05 2.94405e+02 -4.41814e+02 Constr. rmsd 3.09087e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18318999 vol min/aver 0.348! load imb.: force 12.3% pme mesh/force 1.097 Step Time 18319000 36638.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48565e+03 2.39464e+04 1.78712e+04 1.88019e+02 3.41157e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59166e+04 -2.10235e+03 -2.58661e+05 6.19999e+02 -1.44324e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59580e+04 -8.83662e+04 6.10963e+05 2.99519e+02 5.13027e+01 Constr. rmsd 3.03670e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18319999 vol min/aver 0.348! load imb.: force 10.7% pme mesh/force 1.118 Step Time 18320000 36640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52226e+03 2.42302e+04 1.78617e+04 2.03409e+02 3.57027e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57842e+04 -2.54662e+03 -2.57665e+05 5.73443e+02 -1.43466e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53028e+04 -8.81635e+04 6.11123e+05 2.96012e+02 2.18678e+02 Constr. rmsd 2.87169e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18320999 vol min/aver 0.346! load imb.: force 14.0% pme mesh/force 1.076 Step Time 18321000 36642.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32053e+03 2.44355e+04 1.78647e+04 1.70735e+02 3.43053e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58028e+04 -2.56883e+03 -2.57749e+05 6.32245e+02 -1.43661e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55204e+04 -8.81406e+04 6.11041e+05 2.97177e+02 3.11258e+02 Constr. rmsd 2.94513e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18321999 vol min/aver 0.324! load imb.: force 10.6% pme mesh/force 1.087 Step Time 18322000 36644.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45442e+03 2.44128e+04 1.80476e+04 1.67144e+02 3.31538e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58762e+04 -2.24482e+03 -2.58418e+05 5.89722e+02 -1.43799e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51438e+04 -8.86554e+04 6.11072e+05 2.95161e+02 -1.11381e+02 Constr. rmsd 3.09429e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18322999 vol min/aver 0.322! load imb.: force 8.6% pme mesh/force 1.083 Step Time 18323000 36646.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40322e+03 2.43170e+04 1.79856e+04 1.76399e+02 3.47513e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58854e+04 -2.21459e+03 -2.59319e+05 6.47445e+02 -1.44643e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50973e+04 -8.95461e+04 6.11056e+05 2.94912e+02 3.42394e+02 Constr. rmsd 2.90732e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18323999 vol min/aver 0.340! load imb.: force 9.5% pme mesh/force 1.091 Step Time 18324000 36648.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43540e+03 2.41540e+04 1.80923e+04 2.01739e+02 3.52715e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58750e+04 -2.66725e+03 -2.58953e+05 5.54207e+02 -1.44781e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53379e+04 -8.94427e+04 6.11032e+05 2.96200e+02 -1.06427e+02 Constr. rmsd 3.02144e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18324999 vol min/aver 0.349! load imb.: force 10.5% pme mesh/force 1.088 Step Time 18325000 36650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39531e+03 2.43070e+04 1.77481e+04 1.42145e+02 3.43762e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60729e+04 -1.88628e+03 -2.59557e+05 5.95870e+02 -1.44745e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52756e+04 -8.94690e+04 6.11196e+05 2.95867e+02 1.49371e+02 Constr. rmsd 3.01305e-06 DD step 18325999 vol min/aver 0.344 load imb.: force 11.2% pme mesh/force 1.072 Step Time 18326000 36652.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48758e+03 2.48826e+04 1.79871e+04 1.84555e+02 3.28890e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59101e+04 -2.53423e+03 -2.58233e+05 6.65132e+02 -1.43361e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52278e+04 -8.81335e+04 6.11138e+05 2.95611e+02 -5.10719e+02 Constr. rmsd 3.11091e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18326999 vol min/aver 0.341! load imb.: force 12.7% pme mesh/force 1.096 Step Time 18327000 36654.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41345e+03 2.45472e+04 1.79453e+04 1.70397e+02 3.40952e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60189e+04 -2.44376e+03 -2.58720e+05 6.58369e+02 -1.44001e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49478e+04 -8.90528e+04 6.11335e+05 2.94112e+02 -5.62116e+00 Constr. rmsd 2.94589e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 18327999 vol min/aver 0.336! load imb.: force 14.3% pme mesh/force 1.078 Step Time 18328000 36656.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36921e+03 2.42245e+04 1.79292e+04 1.47761e+02 3.37270e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59389e+04 -2.03912e+03 -2.59978e+05 5.95781e+02 -1.45439e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49631e+04 -9.04757e+04 6.11490e+05 2.94194e+02 2.05261e+02 Constr. rmsd 2.82084e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 18328999 vol min/aver 0.334! load imb.: force 11.6% pme mesh/force 1.073 Step Time 18329000 36658.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51204e+03 2.44641e+04 1.79111e+04 1.73859e+02 3.47640e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61028e+04 -2.50856e+03 -2.58830e+05 6.37394e+02 -1.44061e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50613e+04 -8.89994e+04 6.11554e+05 2.94720e+02 2.27490e+01 Constr. rmsd 2.96138e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18329999 vol min/aver 0.337! load imb.: force 11.9% pme mesh/force 1.066 Step Time 18330000 36660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60097e+03 2.44443e+04 1.78814e+04 2.06507e+02 3.35752e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58993e+04 -2.75264e+03 -2.58803e+05 6.29211e+02 -1.44536e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48214e+04 -8.97151e+04 6.11715e+05 2.93435e+02 1.18853e+02 Constr. rmsd 2.91830e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18330999 vol min/aver 0.362! load imb.: force 9.3% pme mesh/force 1.087 Step Time 18331000 36662.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65194e+03 2.45019e+04 1.79418e+04 1.41917e+02 3.39193e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60136e+04 -3.06291e+03 -2.57947e+05 6.68352e+02 -1.43698e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62076e+04 -8.74907e+04 6.11663e+05 3.00856e+02 -2.50446e+02 Constr. rmsd 3.05712e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18331999 vol min/aver 0.354! load imb.: force 13.8% pme mesh/force 1.080 Step Time 18332000 36664.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57492e+03 2.40548e+04 1.78541e+04 1.95739e+02 3.47129e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61136e+04 -2.33238e+03 -2.59020e+05 6.37519e+02 -1.44450e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58869e+04 -8.85630e+04 6.11641e+05 2.99139e+02 2.82669e+02 Constr. rmsd 3.04408e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 18332999 vol min/aver 0.348! load imb.: force 9.5% pme mesh/force 1.086 Step Time 18333000 36666.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52357e+03 2.42547e+04 1.78241e+04 2.09402e+02 3.45677e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61162e+04 -2.46822e+03 -2.59385e+05 6.21346e+02 -1.44847e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53198e+04 -8.95269e+04 6.11828e+05 2.96104e+02 2.88383e+02 Constr. rmsd 2.93326e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18333999 vol min/aver 0.321! load imb.: force 12.4% pme mesh/force 1.042 Step Time 18334000 36668.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42429e+03 2.43897e+04 1.76507e+04 1.99314e+02 3.41636e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60350e+04 -2.07283e+03 -2.59880e+05 6.20460e+02 -1.45217e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44992e+04 -9.07174e+04 6.11937e+05 2.91711e+02 4.92882e+02 Constr. rmsd 2.93489e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18334999 vol min/aver 0.324! load imb.: force 10.5% pme mesh/force 1.078 Step Time 18335000 36670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37247e+03 2.43360e+04 1.77619e+04 1.90301e+02 3.52638e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59785e+04 -1.87126e+03 -2.59262e+05 5.90495e+02 -1.44377e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50890e+04 -8.92884e+04 6.11940e+05 2.94868e+02 7.50597e+02 Constr. rmsd 3.03835e-06 DD step 18335999 vol min/aver 0.320 load imb.: force 12.0% pme mesh/force 1.065 Step Time 18336000 36672.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52198e+03 2.41190e+04 1.76228e+04 1.86045e+02 3.33243e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59766e+04 -2.21250e+03 -2.59503e+05 6.74281e+02 -1.45282e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52520e+04 -9.00301e+04 6.11845e+05 2.95741e+02 -8.85270e+01 Constr. rmsd 2.95562e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18336999 vol min/aver 0.330! load imb.: force 11.3% pme mesh/force 1.077 Step Time 18337000 36674.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38961e+03 2.41287e+04 1.77456e+04 2.18130e+02 3.43067e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61971e+04 -2.74619e+03 -2.59099e+05 6.36200e+02 -1.45099e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51987e+04 -8.99006e+04 6.11938e+05 2.95455e+02 -7.17669e+01 Constr. rmsd 3.00283e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18337999 vol min/aver 0.326! load imb.: force 9.1% pme mesh/force 1.110 Step Time 18338000 36676.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46124e+03 2.42842e+04 1.75906e+04 1.94459e+02 3.51217e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62187e+04 -2.22488e+03 -2.59316e+05 6.48836e+02 -1.44630e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55299e+04 -8.91003e+04 6.11859e+05 2.97228e+02 1.95773e+02 Constr. rmsd 3.15952e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18338999 vol min/aver 0.333! load imb.: force 12.5% pme mesh/force 1.087 Step Time 18339000 36678.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44858e+03 2.41957e+04 1.75884e+04 1.85015e+02 3.41270e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60236e+04 -2.76214e+03 -2.58987e+05 6.33941e+02 -1.45261e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59355e+04 -8.93258e+04 6.12080e+05 2.99399e+02 2.59084e+01 Constr. rmsd 2.98318e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 18339999 vol min/aver 0.321! load imb.: force 10.0% pme mesh/force 1.118 Step Time 18340000 36680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39512e+03 2.44693e+04 1.78657e+04 1.57479e+02 3.36588e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57779e+04 -1.99199e+03 -2.59775e+05 6.67122e+02 -1.45069e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61061e+04 -8.89625e+04 6.11979e+05 3.00312e+02 2.53733e+02 Constr. rmsd 2.99547e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 18340999 vol min/aver 0.315! load imb.: force 7.9% pme mesh/force 1.090 Step Time 18341000 36682.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55295e+03 2.46632e+04 1.79391e+04 1.44509e+02 3.43077e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57680e+04 -2.18618e+03 -2.59233e+05 6.48027e+02 -1.44273e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51037e+04 -8.91688e+04 6.12004e+05 2.94947e+02 -2.19149e+02 Constr. rmsd 3.11346e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 18341999 vol min/aver 0.318! load imb.: force 9.8% pme mesh/force 1.071 Step Time 18342000 36684.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46069e+03 2.44771e+04 1.78912e+04 2.14933e+02 3.32218e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57741e+04 -2.87946e+03 -2.57657e+05 6.56977e+02 -1.43740e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53539e+04 -8.83858e+04 6.11791e+05 2.96286e+02 7.60018e+01 Constr. rmsd 3.12268e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 18342999 vol min/aver 0.325! load imb.: force 11.4% pme mesh/force 1.113 Step Time 18343000 36686.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47687e+03 2.44377e+04 1.78712e+04 1.76485e+02 3.40409e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58534e+04 -2.24568e+03 -2.58950e+05 6.51626e+02 -1.44324e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56963e+04 -8.86278e+04 6.11892e+05 2.98118e+02 1.48701e+02 Constr. rmsd 3.13709e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18343999 vol min/aver 0.304! load imb.: force 10.7% pme mesh/force 1.096 Step Time 18344000 36688.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44673e+03 2.43133e+04 1.79394e+04 1.67731e+02 3.46517e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57779e+04 -2.89971e+03 -2.58079e+05 5.88320e+02 -1.44280e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53005e+04 -8.89795e+04 6.11909e+05 2.96000e+02 1.35675e+02 Constr. rmsd 3.00786e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18344999 vol min/aver 0.313! load imb.: force 8.4% pme mesh/force 1.095 Step Time 18345000 36690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45798e+03 2.42608e+04 1.78784e+04 2.08620e+02 3.39895e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56616e+04 -2.14741e+03 -2.59269e+05 5.92299e+02 -1.44957e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52872e+04 -8.96702e+04 6.12013e+05 2.95929e+02 4.32213e+02 Constr. rmsd 2.96571e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 18345999 vol min/aver 0.317! load imb.: force 10.9% pme mesh/force 1.048 Step Time 18346000 36692.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48937e+03 2.42847e+04 1.79960e+04 2.25826e+02 3.36993e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56886e+04 -2.17477e+03 -2.58843e+05 6.23905e+02 -1.44340e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52565e+04 -8.90831e+04 6.12111e+05 2.95764e+02 4.17752e+02 Constr. rmsd 3.10483e-06 DD step 18346999 vol min/aver 0.316 load imb.: force 20.4% pme mesh/force 1.016 Step Time 18347000 36694.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44623e+03 2.43293e+04 1.80005e+04 1.78181e+02 3.49048e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58913e+04 -2.19130e+03 -2.58917e+05 6.06701e+02 -1.44166e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59526e+04 -8.82131e+04 6.12251e+05 2.99491e+02 2.21189e+02 Constr. rmsd 3.04195e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 18347999 vol min/aver 0.319! load imb.: force 13.3% pme mesh/force 1.057 Step Time 18348000 36696.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54043e+03 2.48069e+04 1.79227e+04 1.91849e+02 3.34727e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57477e+04 -2.54537e+03 -2.58179e+05 6.64496e+02 -1.43503e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61894e+04 -8.73134e+04 6.12238e+05 3.00758e+02 1.34664e+01 Constr. rmsd 2.94793e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18348999 vol min/aver 0.336! load imb.: force 11.3% pme mesh/force 1.071 Step Time 18349000 36698.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69597e+03 2.39797e+04 1.78556e+04 2.00133e+02 3.38284e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56322e+04 -2.60600e+03 -2.58139e+05 6.23446e+02 -1.44375e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56188e+04 -8.87559e+04 6.12130e+05 2.97704e+02 -2.00866e+02 Constr. rmsd 3.03913e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18349999 vol min/aver 0.338! load imb.: force 11.9% pme mesh/force 1.094 Step Time 18350000 36700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44041e+03 2.45748e+04 1.78820e+04 2.20321e+02 3.39790e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57310e+04 -2.98311e+03 -2.57812e+05 6.61831e+02 -1.43887e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55728e+04 -8.83141e+04 6.12221e+05 2.97457e+02 1.93777e+02 Constr. rmsd 2.89966e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18350999 vol min/aver 0.339! load imb.: force 9.0% pme mesh/force 1.098 Step Time 18351000 36702.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57768e+03 2.45564e+04 1.79216e+04 1.86362e+02 3.49684e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59715e+04 -2.49842e+03 -2.58604e+05 6.28027e+02 -1.43764e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51610e+04 -8.86028e+04 6.12325e+05 2.95253e+02 9.66626e+01 Constr. rmsd 3.01735e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18351999 vol min/aver 0.341! load imb.: force 13.4% pme mesh/force 1.074 Step Time 18352000 36704.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37174e+03 2.42951e+04 1.79679e+04 2.01245e+02 3.47246e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57406e+04 -2.78086e+03 -2.58636e+05 5.78574e+02 -1.44789e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53454e+04 -8.94438e+04 6.12474e+05 2.96240e+02 1.18717e+02 Constr. rmsd 3.00773e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18352999 vol min/aver 0.339! load imb.: force 14.3% pme mesh/force 1.048 Step Time 18353000 36706.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47548e+03 2.41182e+04 1.78210e+04 1.87982e+02 3.42492e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58715e+04 -2.55177e+03 -2.58595e+05 6.44770e+02 -1.44603e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54102e+04 -8.91931e+04 6.12278e+05 2.96587e+02 7.91112e+01 Constr. rmsd 3.02819e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18353999 vol min/aver 0.370! load imb.: force 13.9% pme mesh/force 1.132 Step Time 18354000 36708.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44577e+03 2.43265e+04 1.79459e+04 1.90509e+02 3.47413e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60627e+04 -1.86733e+03 -2.59824e+05 6.21824e+02 -1.44624e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47960e+04 -8.98282e+04 6.12294e+05 2.93300e+02 4.38792e+02 Constr. rmsd 2.88014e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18354999 vol min/aver 0.342! load imb.: force 12.4% pme mesh/force 1.092 Step Time 18355000 36710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50051e+03 2.47022e+04 1.78995e+04 1.42277e+02 3.45551e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57935e+04 -1.81607e+03 -2.59092e+05 6.36091e+02 -1.43779e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51089e+04 -8.86701e+04 6.12435e+05 2.94974e+02 3.29281e+02 Constr. rmsd 2.92436e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18355999 vol min/aver 0.323! load imb.: force 12.5% pme mesh/force 1.115 Step Time 18356000 36712.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43117e+03 2.42958e+04 1.77858e+04 2.19303e+02 3.45201e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60258e+04 -2.55198e+03 -2.58871e+05 5.94941e+02 -1.44618e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56532e+04 -8.89648e+04 6.12406e+05 2.97888e+02 7.40588e+01 Constr. rmsd 2.85682e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18356999 vol min/aver 0.321! load imb.: force 23.3% pme mesh/force 1.017 Step Time 18357000 36714.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49658e+03 2.42862e+04 1.80008e+04 1.78694e+02 3.50003e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59210e+04 -1.83262e+03 -2.58942e+05 5.95118e+02 -1.43796e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51523e+04 -8.86437e+04 6.12486e+05 2.95207e+02 8.99158e+01 Constr. rmsd 3.01235e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18357999 vol min/aver 0.352! load imb.: force 12.9% pme mesh/force 1.100 Step Time 18358000 36716.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53961e+03 2.43691e+04 1.78219e+04 1.86271e+02 3.34579e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57240e+04 -2.51003e+03 -2.57335e+05 6.21104e+02 -1.43237e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58617e+04 -8.73754e+04 6.12474e+05 2.99004e+02 -1.59713e+02 Constr. rmsd 3.13893e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18358999 vol min/aver 0.349! load imb.: force 10.8% pme mesh/force 1.055 Step Time 18359000 36718.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52111e+03 2.44083e+04 1.78093e+04 1.85951e+02 3.40767e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57618e+04 -2.95202e+03 -2.57359e+05 6.32802e+02 -1.43584e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54932e+04 -8.80907e+04 6.12478e+05 2.97031e+02 -2.86832e+02 Constr. rmsd 3.04673e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 18359999 vol min/aver 0.372! load imb.: force 8.9% pme mesh/force 1.086 Step Time 18360000 36720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53164e+03 2.45509e+04 1.79410e+04 1.83631e+02 3.40832e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59689e+04 -1.83882e+03 -2.59577e+05 6.31269e+02 -1.44200e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54228e+04 -8.87775e+04 6.12657e+05 2.96655e+02 -7.52082e+01 Constr. rmsd 2.87072e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 18360999 vol min/aver 0.315! load imb.: force 11.3% pme mesh/force 1.093 Step Time 18361000 36722.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49475e+03 2.44593e+04 1.78402e+04 1.83418e+02 3.49246e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58505e+04 -2.31484e+03 -2.58543e+05 5.92827e+02 -1.43944e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54266e+04 -8.85178e+04 6.12563e+05 2.96675e+02 8.73189e+01 Constr. rmsd 2.99960e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18361999 vol min/aver 0.314! load imb.: force 10.9% pme mesh/force 1.116 Step Time 18362000 36724.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54334e+03 2.45829e+04 1.78711e+04 1.70921e+02 3.36351e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61158e+04 -1.93525e+03 -2.59744e+05 6.19109e+02 -1.44412e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54528e+04 -8.89597e+04 6.12668e+05 2.96815e+02 -3.30589e+02 Constr. rmsd 3.08544e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18362999 vol min/aver 0.326! load imb.: force 17.4% pme mesh/force 1.089 Step Time 18363000 36726.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57148e+03 2.45513e+04 1.79930e+04 2.05220e+02 3.36645e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59974e+04 -2.60552e+03 -2.58232e+05 6.56589e+02 -1.43496e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60969e+04 -8.73995e+04 6.12702e+05 3.00263e+02 -8.80140e+01 Constr. rmsd 3.13713e-06 DD step 18363999 vol min/aver 0.336 load imb.: force 21.8% pme mesh/force 1.053 Step Time 18364000 36728.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53291e+03 2.42931e+04 1.79320e+04 1.73883e+02 3.47992e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59319e+04 -1.91339e+03 -2.59425e+05 6.15046e+02 -1.44380e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51971e+04 -8.91829e+04 6.12868e+05 2.95447e+02 3.61537e+02 Constr. rmsd 2.88012e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18364999 vol min/aver 0.314! load imb.: force 28.6% pme mesh/force 1.007 Step Time 18365000 36730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45723e+03 2.42394e+04 1.78107e+04 1.68064e+02 3.35144e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56729e+04 -2.07879e+03 -2.59501e+05 6.06906e+02 -1.45273e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48253e+04 -9.04478e+04 6.12857e+05 2.93457e+02 -2.08674e+02 Constr. rmsd 2.97670e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18365999 vol min/aver 0.327! load imb.: force 13.2% pme mesh/force 1.104 Step Time 18366000 36732.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43527e+03 2.45747e+04 1.76621e+04 2.11369e+02 3.33250e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60347e+04 -2.03754e+03 -2.59850e+05 6.01254e+02 -1.45036e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49575e+04 -9.00781e+04 6.13003e+05 2.94164e+02 -5.51661e+01 Constr. rmsd 2.93677e-06 DD step 18366999 vol min/aver 0.368 load imb.: force 27.3% pme mesh/force 1.006 Step Time 18367000 36734.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44639e+03 2.40287e+04 1.77658e+04 1.68773e+02 3.50999e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59467e+04 -1.98179e+03 -2.59247e+05 6.20918e+02 -1.44742e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48799e+04 -8.98619e+04 6.12878e+05 2.93749e+02 -2.14056e+02 Constr. rmsd 3.08712e-06 DD step 18367999 vol min/aver 0.311 load imb.: force 19.8% pme mesh/force 1.040 Step Time 18368000 36736.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50495e+03 2.47778e+04 1.77916e+04 1.80926e+02 3.41670e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58124e+04 -1.54883e+03 -2.59818e+05 6.32783e+02 -1.44250e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49362e+04 -8.93134e+04 6.13062e+05 2.94050e+02 -3.00991e+01 Constr. rmsd 3.08990e-06 DD step 18368999 vol min/aver 0.341 load imb.: force 15.6% pme mesh/force 1.023 Step Time 18369000 36738.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34242e+03 2.39559e+04 1.78998e+04 1.71463e+02 3.34327e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58537e+04 -2.96532e+03 -2.58867e+05 6.39456e+02 -1.45626e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44270e+04 -9.11992e+04 6.12968e+05 2.91325e+02 -1.40320e+02 Constr. rmsd 3.13028e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18369999 vol min/aver 0.349! load imb.: force 13.7% pme mesh/force 1.054 Step Time 18370000 36740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45061e+03 2.44198e+04 1.76525e+04 1.47632e+02 3.29642e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59030e+04 -1.72837e+03 -2.60110e+05 6.32358e+02 -1.45336e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56200e+04 -8.97160e+04 6.12958e+05 2.97710e+02 4.40101e+01 Constr. rmsd 2.93007e-06 DD step 18370999 vol min/aver 0.335 load imb.: force 13.9% pme mesh/force 1.055 Step Time 18371000 36742.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54875e+03 2.42201e+04 1.79050e+04 1.93547e+02 3.39861e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62194e+04 -2.12363e+03 -2.59521e+05 6.65048e+02 -1.44494e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51614e+04 -8.93325e+04 6.13109e+05 2.95255e+02 2.39285e+02 Constr. rmsd 3.00098e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18371999 vol min/aver 0.323! load imb.: force 9.3% pme mesh/force 1.062 Step Time 18372000 36744.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49253e+03 2.44105e+04 1.79050e+04 1.81137e+02 3.38547e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58264e+04 -2.42615e+03 -2.59121e+05 6.02826e+02 -1.44744e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50909e+04 -8.96528e+04 6.13059e+05 2.94878e+02 -1.08961e+02 Constr. rmsd 3.06521e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18372999 vol min/aver 0.306! load imb.: force 10.3% pme mesh/force 1.087 Step Time 18373000 36746.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40952e+03 2.43886e+04 1.78907e+04 1.68104e+02 3.42314e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59862e+04 -2.17531e+03 -2.58794e+05 5.96958e+02 -1.44106e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53237e+04 -8.87825e+04 6.13204e+05 2.96124e+02 5.03239e+02 Constr. rmsd 2.94723e-06 DD step 18373999 vol min/aver 0.327 load imb.: force 13.0% pme mesh/force 1.079 Step Time 18374000 36748.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50157e+03 2.42810e+04 1.77633e+04 1.79166e+02 3.38425e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62155e+04 -2.45054e+03 -2.59095e+05 6.06690e+02 -1.44614e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52166e+04 -8.93977e+04 6.13137e+05 2.95551e+02 -4.81461e+02 Constr. rmsd 2.97038e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18374999 vol min/aver 0.355! load imb.: force 9.9% pme mesh/force 1.054 Step Time 18375000 36750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48336e+03 2.45838e+04 1.76941e+04 1.58556e+02 3.45040e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60758e+04 -2.62758e+03 -2.58819e+05 6.26425e+02 -1.44374e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59429e+04 -8.84313e+04 6.13188e+05 2.99439e+02 3.58868e+02 Constr. rmsd 3.02825e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18375999 vol min/aver 0.357! load imb.: force 10.6% pme mesh/force 1.099 Step Time 18376000 36752.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47840e+03 2.43507e+04 1.77350e+04 2.09009e+02 3.50125e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59820e+04 -2.69587e+03 -2.58709e+05 6.01897e+02 -1.44547e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56307e+04 -8.89162e+04 6.13020e+05 2.97767e+02 -7.81131e+01 Constr. rmsd 3.20542e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 18376999 vol min/aver 0.339! load imb.: force 24.8% pme mesh/force 1.005 Step Time 18377000 36754.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56490e+03 2.45331e+04 1.77018e+04 1.66916e+02 3.34088e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57896e+04 -2.04791e+03 -2.59080e+05 6.02837e+02 -1.44428e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51761e+04 -8.92524e+04 6.13169e+05 2.95334e+02 3.37357e+01 Constr. rmsd 3.09026e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18377999 vol min/aver 0.341! load imb.: force 10.8% pme mesh/force 1.093 Step Time 18378000 36756.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40250e+03 2.41978e+04 1.77480e+04 1.60075e+02 3.34905e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58855e+04 -1.87745e+03 -2.59503e+05 6.05012e+02 -1.45032e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55020e+04 -8.95303e+04 6.13235e+05 2.97079e+02 -1.91897e+01 Constr. rmsd 3.02648e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18378999 vol min/aver 0.321! load imb.: force 14.0% pme mesh/force 1.062 Step Time 18379000 36758.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53502e+03 2.45530e+04 1.78247e+04 1.82617e+02 3.37346e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62455e+04 -2.22554e+03 -2.59015e+05 6.36789e+02 -1.43890e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49093e+04 -8.89807e+04 6.13296e+05 2.93906e+02 -2.15951e+02 Constr. rmsd 2.88824e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 18379999 vol min/aver 0.354! load imb.: force 11.9% pme mesh/force 1.105 Step Time 18380000 36760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48237e+03 2.48979e+04 1.81528e+04 1.63425e+02 3.37638e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57930e+04 -2.13232e+03 -2.58394e+05 6.17489e+02 -1.43043e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54162e+04 -8.76265e+04 6.13308e+05 2.96620e+02 2.79682e+02 Constr. rmsd 3.02566e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 18380999 vol min/aver 0.346! load imb.: force 11.2% pme mesh/force 1.073 Step Time 18381000 36762.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43625e+03 2.41384e+04 1.78018e+04 1.74907e+02 3.48106e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60251e+04 -2.73638e+03 -2.57950e+05 6.02964e+02 -1.44026e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50637e+04 -8.89621e+04 6.13232e+05 2.94733e+02 3.52211e+01 Constr. rmsd 2.89976e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18381999 vol min/aver 0.324! load imb.: force 8.4% pme mesh/force 1.108 Step Time 18382000 36764.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50434e+03 2.45136e+04 1.78108e+04 1.98809e+02 3.35892e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59015e+04 -1.84556e+03 -2.58597e+05 6.09685e+02 -1.43545e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54899e+04 -8.80556e+04 6.13197e+05 2.97014e+02 1.89351e+02 Constr. rmsd 3.05252e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18382999 vol min/aver 0.308! load imb.: force 12.6% pme mesh/force 1.130 Step Time 18383000 36766.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60149e+03 2.46193e+04 1.77821e+04 2.08704e+02 3.37622e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57294e+04 -2.66739e+03 -2.58204e+05 6.22936e+02 -1.43931e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47730e+04 -8.91581e+04 6.13285e+05 2.93177e+02 -1.71757e+02 Constr. rmsd 2.92179e-06 DD step 18383999 vol min/aver 0.305 load imb.: force 9.9% pme mesh/force 1.086 Step Time 18384000 36768.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62993e+03 2.45139e+04 1.78501e+04 1.92564e+02 3.40114e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56773e+04 -1.70631e+03 -2.59373e+05 5.89287e+02 -1.44226e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47566e+04 -8.94689e+04 6.13267e+05 2.93089e+02 3.78163e+02 Constr. rmsd 2.93271e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18384999 vol min/aver 0.327! load imb.: force 8.7% pme mesh/force 1.104 Step Time 18385000 36770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49853e+03 2.41777e+04 1.78771e+04 1.74438e+02 3.42702e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57494e+04 -2.54607e+03 -2.58943e+05 6.58454e+02 -1.44926e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53062e+04 -8.96199e+04 6.13569e+05 2.96031e+02 3.46810e+02 Constr. rmsd 3.04974e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18385999 vol min/aver 0.329! load imb.: force 10.7% pme mesh/force 1.089 Step Time 18386000 36772.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50020e+03 2.42225e+04 1.77340e+04 1.94628e+02 3.50522e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61451e+04 -1.74033e+03 -2.59825e+05 6.28444e+02 -1.44636e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49883e+04 -8.96475e+04 6.13399e+05 2.94329e+02 -9.65659e+01 Constr. rmsd 2.95852e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18386999 vol min/aver 0.317! load imb.: force 8.2% pme mesh/force 1.093 Step Time 18387000 36774.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57395e+03 2.42417e+04 1.78667e+04 1.95441e+02 3.35368e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59196e+04 -2.07895e+03 -2.59333e+05 6.30426e+02 -1.44630e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47675e+04 -8.98630e+04 6.13406e+05 2.93147e+02 -2.79979e+02 Constr. rmsd 2.93001e-06 DD step 18387999 vol min/aver 0.322 load imb.: force 11.9% pme mesh/force 1.065 Step Time 18388000 36776.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28912e+03 2.40649e+04 1.79191e+04 2.35804e+02 3.37054e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58408e+04 -2.04038e+03 -2.59431e+05 6.03951e+02 -1.45148e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49782e+04 -9.01693e+04 6.13202e+05 2.94275e+02 -4.89826e+01 Constr. rmsd 3.07745e-06 DD step 18388999 vol min/aver 0.319 load imb.: force 10.8% pme mesh/force 1.063 Step Time 18389000 36778.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54508e+03 2.43555e+04 1.77923e+04 1.60935e+02 3.38155e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57367e+04 -1.57295e+03 -2.59448e+05 6.24375e+02 -1.44424e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46772e+04 -8.97471e+04 6.13136e+05 2.92664e+02 -3.98234e+02 Constr. rmsd 3.02725e-06 DD step 18389999 vol min/aver 0.304 load imb.: force 9.2% pme mesh/force 1.072 Step Time 18390000 36780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44547e+03 2.37715e+04 1.77387e+04 2.10430e+02 3.36394e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59965e+04 -2.64302e+03 -2.59095e+05 6.28818e+02 -1.45582e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58239e+04 -8.97586e+04 6.13243e+05 2.98801e+02 -2.18161e+02 Constr. rmsd 3.07479e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18390999 vol min/aver 0.331! load imb.: force 9.8% pme mesh/force 1.110 Step Time 18391000 36782.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52312e+03 2.44803e+04 1.78050e+04 1.89988e+02 3.37318e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56823e+04 -2.45656e+03 -2.58723e+05 6.34478e+02 -1.44491e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44482e+04 -9.00433e+04 6.13453e+05 2.91438e+02 -2.74404e+02 Constr. rmsd 2.98803e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18391999 vol min/aver 0.325! load imb.: force 11.0% pme mesh/force 1.114 Step Time 18392000 36784.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45639e+03 2.42746e+04 1.78572e+04 1.84404e+02 3.36055e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59101e+04 -1.76230e+03 -2.59705e+05 5.89941e+02 -1.44834e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48359e+04 -8.99983e+04 6.13411e+05 2.93513e+02 -7.94069e+01 Constr. rmsd 3.09470e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18392999 vol min/aver 0.315! load imb.: force 12.6% pme mesh/force 1.065 Step Time 18393000 36786.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47045e+03 2.40995e+04 1.79440e+04 1.72977e+02 3.45069e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58869e+04 -2.53198e+03 -2.58402e+05 6.63657e+02 -1.44246e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45861e+04 -8.96600e+04 6.13603e+05 2.92176e+02 -2.68832e+02 Constr. rmsd 2.91165e-06 DD step 18393999 vol min/aver 0.336 load imb.: force 13.6% pme mesh/force 1.106 Step Time 18394000 36788.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63506e+03 2.39720e+04 1.78332e+04 1.99165e+02 3.47152e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58871e+04 -1.83874e+03 -2.60008e+05 5.83529e+02 -1.45265e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53871e+04 -8.98784e+04 6.13802e+05 2.96464e+02 4.61675e+01 Constr. rmsd 3.06989e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18394999 vol min/aver 0.305! load imb.: force 10.7% pme mesh/force 1.072 Step Time 18395000 36790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55084e+03 2.42435e+04 1.78314e+04 1.61700e+02 3.28412e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59437e+04 -1.77997e+03 -2.59739e+05 6.57388e+02 -1.44846e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47588e+04 -9.00872e+04 6.13912e+05 2.93100e+02 2.18484e+01 Constr. rmsd 3.03410e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18395999 vol min/aver 0.289! load imb.: force 11.1% pme mesh/force 1.082 Step Time 18396000 36792.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44849e+03 2.44855e+04 1.80169e+04 1.62189e+02 3.44519e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57944e+04 -2.68181e+03 -2.58443e+05 6.39393e+02 -1.44133e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50799e+04 -8.90528e+04 6.13920e+05 2.94819e+02 3.74395e+01 Constr. rmsd 3.14180e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18396999 vol min/aver 0.296! load imb.: force 13.0% pme mesh/force 1.111 Step Time 18397000 36794.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50509e+03 2.44949e+04 1.77327e+04 1.52707e+02 3.34927e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57621e+04 -2.38599e+03 -2.58952e+05 6.36004e+02 -1.44705e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56676e+04 -8.90379e+04 6.14051e+05 2.97965e+02 2.33538e+02 Constr. rmsd 3.11985e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18397999 vol min/aver 0.332! load imb.: force 9.3% pme mesh/force 1.128 Step Time 18398000 36796.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31200e+03 2.47135e+04 1.79066e+04 1.91382e+02 3.40549e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59891e+04 -2.49528e+03 -2.59379e+05 6.72631e+02 -1.44683e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53213e+04 -8.93618e+04 6.14172e+05 2.96111e+02 1.62324e+02 Constr. rmsd 3.01388e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18398999 vol min/aver 0.342! load imb.: force 10.6% pme mesh/force 1.052 Step Time 18399000 36798.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47630e+03 2.39651e+04 1.76069e+04 1.89705e+02 3.43708e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57917e+04 -2.65701e+03 -2.59065e+05 6.10065e+02 -1.45645e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56733e+04 -8.99720e+04 6.14201e+05 2.97995e+02 7.65319e+01 Constr. rmsd 2.93103e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18399999 vol min/aver 0.337! load imb.: force 10.8% pme mesh/force 1.110 Step Time 18400000 36800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60316e+03 2.42166e+04 1.75663e+04 1.49403e+02 3.37409e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58351e+04 -2.27914e+03 -2.58872e+05 6.19872e+02 -1.44787e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55676e+04 -8.92194e+04 6.14144e+05 2.97430e+02 6.56169e+01 Constr. rmsd 3.15765e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18400999 vol min/aver 0.314! load imb.: force 9.9% pme mesh/force 1.109 Step Time 18401000 36802.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53014e+03 2.44327e+04 1.77893e+04 1.75279e+02 3.47071e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59309e+04 -1.89189e+03 -2.60059e+05 6.16606e+02 -1.45005e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50148e+04 -8.99901e+04 6.14049e+05 2.94471e+02 -9.36738e+01 Constr. rmsd 2.79666e-06 DD step 18401999 vol min/aver 0.300 load imb.: force 10.7% pme mesh/force 1.093 Step Time 18402000 36804.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35038e+03 2.47518e+04 1.78859e+04 1.86106e+02 3.33973e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58545e+04 -2.31034e+03 -2.58958e+05 6.38719e+02 -1.44261e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57484e+04 -8.85128e+04 6.14123e+05 2.98397e+02 3.05808e+02 Constr. rmsd 2.97050e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18402999 vol min/aver 0.300! load imb.: force 10.5% pme mesh/force 1.076 Step Time 18403000 36806.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51881e+03 2.43006e+04 1.76093e+04 1.75181e+02 3.40076e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58665e+04 -2.20608e+03 -2.59210e+05 5.79101e+02 -1.44966e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50745e+04 -8.98916e+04 6.14292e+05 2.94790e+02 -8.36229e+01 Constr. rmsd 3.04080e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18403999 vol min/aver 0.339! load imb.: force 13.2% pme mesh/force 1.107 Step Time 18404000 36808.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42371e+03 2.45278e+04 1.77751e+04 1.70217e+02 3.39485e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58465e+04 -1.44091e+03 -2.60027e+05 6.41611e+02 -1.44688e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51086e+04 -8.95798e+04 6.14007e+05 2.94973e+02 3.80086e+01 Constr. rmsd 2.92184e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18404999 vol min/aver 0.306! load imb.: force 12.5% pme mesh/force 1.090 Step Time 18405000 36810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39246e+03 2.45296e+04 1.77197e+04 1.65064e+02 3.44362e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57869e+04 -2.28251e+03 -2.59091e+05 6.36206e+02 -1.44700e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55957e+04 -8.91047e+04 6.14135e+05 2.97580e+02 5.11570e+01 Constr. rmsd 3.15330e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18405999 vol min/aver 0.329! load imb.: force 13.1% pme mesh/force 1.046 Step Time 18406000 36812.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66653e+03 2.43170e+04 1.76971e+04 1.90157e+02 3.44953e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56301e+04 -1.90477e+03 -2.59017e+05 6.13623e+02 -1.44357e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62967e+04 -8.80607e+04 6.14223e+05 3.01333e+02 -5.41614e+02 Constr. rmsd 3.11569e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18406999 vol min/aver 0.324! load imb.: force 9.6% pme mesh/force 1.121 Step Time 18407000 36814.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60455e+03 2.48280e+04 1.77591e+04 1.86648e+02 3.44975e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57744e+04 -1.91658e+03 -2.59027e+05 6.47183e+02 -1.43694e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57103e+04 -8.79838e+04 6.14326e+05 2.98194e+02 2.30489e+02 Constr. rmsd 3.07286e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18407999 vol min/aver 0.318! load imb.: force 9.2% pme mesh/force 1.083 Step Time 18408000 36816.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51532e+03 2.43101e+04 1.77788e+04 1.96751e+02 3.47823e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58219e+04 -2.80890e+03 -2.58329e+05 6.03297e+02 -1.44433e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.67804e+04 -8.76530e+04 6.14202e+05 3.03921e+02 -3.53618e+02 Constr. rmsd 3.04580e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18408999 vol min/aver 0.324! load imb.: force 10.1% pme mesh/force 1.126 Step Time 18409000 36818.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56381e+03 2.44915e+04 1.78204e+04 1.66058e+02 3.40896e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59671e+04 -2.85770e+03 -2.58418e+05 5.74068e+02 -1.44283e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49076e+04 -8.93756e+04 6.14338e+05 2.93897e+02 -3.33702e+02 Constr. rmsd 3.03821e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18409999 vol min/aver 0.325! load imb.: force 22.7% pme mesh/force 1.022 Step Time 18410000 36820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58925e+03 2.46988e+04 1.79036e+04 1.59409e+02 3.42058e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58432e+04 -2.95373e+03 -2.57693e+05 6.19138e+02 -1.43413e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55530e+04 -8.78603e+04 6.14427e+05 2.97351e+02 1.08073e+01 Constr. rmsd 2.94981e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18410999 vol min/aver 0.310! load imb.: force 15.1% pme mesh/force 1.082 Step Time 18411000 36822.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59593e+03 2.45253e+04 1.78257e+04 2.15268e+02 3.36036e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56635e+04 -2.15822e+03 -2.59401e+05 6.58096e+02 -1.44715e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52945e+04 -8.94209e+04 6.14598e+05 2.95968e+02 -1.97048e+02 Constr. rmsd 2.91834e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18411999 vol min/aver 0.312! load imb.: force 14.0% pme mesh/force 1.084 Step Time 18412000 36824.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29359e+03 2.44822e+04 1.77252e+04 2.12514e+02 3.37687e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59339e+04 -2.65894e+03 -2.58876e+05 6.20741e+02 -1.44889e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51753e+04 -8.97142e+04 6.14573e+05 2.95330e+02 2.72531e+02 Constr. rmsd 3.02085e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18412999 vol min/aver 0.320! load imb.: force 8.8% pme mesh/force 1.096 Step Time 18413000 36826.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40225e+03 2.42381e+04 1.77485e+04 1.75585e+02 3.43187e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59311e+04 -2.11388e+03 -2.60089e+05 6.34210e+02 -1.45642e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50695e+04 -9.05721e+04 6.14668e+05 2.94764e+02 1.34764e+01 Constr. rmsd 2.87247e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18413999 vol min/aver 0.325! load imb.: force 10.6% pme mesh/force 1.102 Step Time 18414000 36828.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49012e+03 2.40491e+04 1.79399e+04 1.71328e+02 3.43288e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59502e+04 -2.37530e+03 -2.59792e+05 6.17295e+02 -1.45517e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61518e+04 -8.93649e+04 6.14620e+05 3.00556e+02 7.75960e+01 Constr. rmsd 3.15613e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18414999 vol min/aver 0.315! load imb.: force 11.1% pme mesh/force 1.114 Step Time 18415000 36830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44956e+03 2.44700e+04 1.77357e+04 2.15839e+02 3.46107e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59043e+04 -2.30487e+03 -2.58692e+05 5.78395e+02 -1.44183e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53649e+04 -8.88177e+04 6.14700e+05 2.96345e+02 2.03069e+02 Constr. rmsd 3.00440e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18415999 vol min/aver 0.308! load imb.: force 9.1% pme mesh/force 1.077 Step Time 18416000 36832.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49608e+03 2.47240e+04 1.80086e+04 2.01286e+02 3.49999e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58612e+04 -2.66877e+03 -2.58004e+05 6.28228e+02 -1.43253e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56177e+04 -8.76353e+04 6.14792e+05 2.97698e+02 -1.09043e+02 Constr. rmsd 3.02015e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18416999 vol min/aver 0.302! load imb.: force 9.9% pme mesh/force 1.066 Step Time 18417000 36834.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59352e+03 2.46513e+04 1.78571e+04 1.73331e+02 3.35052e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56985e+04 -2.72948e+03 -2.58136e+05 6.28609e+02 -1.43913e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54864e+04 -8.84266e+04 6.14789e+05 2.96995e+02 -8.49607e+01 Constr. rmsd 2.99422e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18417999 vol min/aver 0.290! load imb.: force 10.3% pme mesh/force 1.055 Step Time 18418000 36836.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50949e+03 2.43394e+04 1.79106e+04 1.83388e+02 3.58146e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58888e+04 -2.79462e+03 -2.57974e+05 6.48832e+02 -1.43707e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54405e+04 -8.82667e+04 6.14777e+05 2.96749e+02 3.57845e+02 Constr. rmsd 3.04912e-06 DD step 18418999 vol min/aver 0.255 load imb.: force 9.2% pme mesh/force 1.095 Step Time 18419000 36838.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33035e+03 2.45635e+04 1.78940e+04 1.82412e+02 3.43795e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57859e+04 -3.03826e+03 -2.57687e+05 5.95853e+02 -1.43936e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57903e+04 -8.81454e+04 6.14602e+05 2.98622e+02 -1.88907e+02 Constr. rmsd 3.13208e-06 DD step 18419999 vol min/aver 0.274 load imb.: force 10.7% pme mesh/force 1.089 Step Time 18420000 36840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34635e+03 2.46482e+04 1.77841e+04 1.44861e+02 3.39987e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58556e+04 -2.18336e+03 -2.58354e+05 6.51678e+02 -1.43706e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51078e+04 -8.85985e+04 6.14646e+05 2.94968e+02 -6.45305e+01 Constr. rmsd 2.97541e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18420999 vol min/aver 0.303! load imb.: force 14.8% pme mesh/force 1.117 Step Time 18421000 36842.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48539e+03 2.42238e+04 1.78221e+04 1.72101e+02 3.35856e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58303e+04 -2.17429e+03 -2.58702e+05 6.49855e+02 -1.44334e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49214e+04 -8.94129e+04 6.14734e+05 2.93971e+02 -1.49786e+02 Constr. rmsd 2.98501e-06 DD step 18421999 vol min/aver 0.309 load imb.: force 11.7% pme mesh/force 1.109 Step Time 18422000 36844.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48934e+03 2.48727e+04 1.77479e+04 1.56499e+02 3.29456e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56884e+04 -2.52770e+03 -2.58342e+05 6.13810e+02 -1.44006e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56886e+04 -8.83178e+04 6.14894e+05 2.98078e+02 -2.52048e+02 Constr. rmsd 3.11173e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18422999 vol min/aver 0.337! load imb.: force 9.5% pme mesh/force 1.071 Step Time 18423000 36846.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41183e+03 2.43118e+04 1.78460e+04 1.56888e+02 3.37937e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56915e+04 -2.34582e+03 -2.58144e+05 6.38747e+02 -1.44054e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57351e+04 -8.83185e+04 6.14803e+05 2.98326e+02 -3.79612e+01 Constr. rmsd 3.09016e-06 DD step 18423999 vol min/aver 0.326 load imb.: force 11.2% pme mesh/force 1.088 Step Time 18424000 36848.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39718e+03 2.51046e+04 1.77778e+04 2.09106e+02 3.42171e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58625e+04 -2.09153e+03 -2.58318e+05 6.21967e+02 -1.43014e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56503e+04 -8.73641e+04 6.14743e+05 2.97872e+02 1.89381e+02 Constr. rmsd 2.97665e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18424999 vol min/aver 0.341! load imb.: force 13.4% pme mesh/force 1.041 Step Time 18425000 36850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57110e+03 2.45591e+04 1.78511e+04 1.72840e+02 3.43274e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59417e+04 -2.10666e+03 -2.58347e+05 6.40275e+02 -1.43284e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55210e+04 -8.77635e+04 6.14854e+05 2.97180e+02 2.53030e+02 Constr. rmsd 2.96392e-06 DD step 18425999 vol min/aver 0.336 load imb.: force 9.9% pme mesh/force 1.066 Step Time 18426000 36852.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34309e+03 2.45282e+04 1.78109e+04 1.84551e+02 3.43403e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59844e+04 -2.25525e+03 -2.58827e+05 6.03022e+02 -1.44194e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64037e+04 -8.77907e+04 6.14880e+05 3.01905e+02 4.41230e+02 Constr. rmsd 3.04935e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18426999 vol min/aver 0.319! load imb.: force 12.3% pme mesh/force 1.062 Step Time 18427000 36854.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61863e+03 2.46948e+04 1.78240e+04 1.90928e+02 3.43239e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58777e+04 -1.78376e+03 -2.58740e+05 6.29615e+02 -1.43255e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54849e+04 -8.77706e+04 6.14849e+05 2.96987e+02 2.11519e+02 Constr. rmsd 3.03183e-06 DD step 18427999 vol min/aver 0.326 load imb.: force 10.1% pme mesh/force 1.091 Step Time 18428000 36856.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35739e+03 2.46563e+04 1.78788e+04 1.73979e+02 3.44248e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56993e+04 -1.98081e+03 -2.59154e+05 6.52737e+02 -1.44273e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50325e+04 -8.92408e+04 6.14786e+05 2.94566e+02 4.44262e+01 Constr. rmsd 2.94461e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18428999 vol min/aver 0.323! load imb.: force 10.9% pme mesh/force 1.051 Step Time 18429000 36858.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49129e+03 2.42139e+04 1.77734e+04 1.80366e+02 3.49248e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61098e+04 -2.23030e+03 -2.58770e+05 6.47542e+02 -1.44091e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47778e+04 -8.93135e+04 6.14988e+05 2.93202e+02 -2.07677e+01 Constr. rmsd 2.88615e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18429999 vol min/aver 0.323! load imb.: force 10.4% pme mesh/force 1.057 Step Time 18430000 36860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56091e+03 2.39705e+04 1.77658e+04 2.21261e+02 3.47404e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60005e+04 -1.49499e+03 -2.59680e+05 5.95942e+02 -1.44586e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56806e+04 -8.89050e+04 6.15023e+05 2.98035e+02 -4.25892e+01 Constr. rmsd 3.01037e-06 DD step 18430999 vol min/aver 0.330 load imb.: force 9.5% pme mesh/force 1.083 Step Time 18431000 36862.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40207e+03 2.42633e+04 1.79615e+04 2.14914e+02 3.40450e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59204e+04 -2.67618e+03 -2.58393e+05 6.57647e+02 -1.44245e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46449e+04 -8.95996e+04 6.15131e+05 2.92491e+02 1.50351e+02 Constr. rmsd 2.95122e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18431999 vol min/aver 0.310! load imb.: force 10.5% pme mesh/force 1.112 Step Time 18432000 36864.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49159e+03 2.45768e+04 1.79372e+04 2.09558e+02 3.56217e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58836e+04 -2.42328e+03 -2.58407e+05 5.56997e+02 -1.43612e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55977e+04 -8.80142e+04 6.15036e+05 2.97591e+02 1.99002e+02 Constr. rmsd 3.15114e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18432999 vol min/aver 0.308! load imb.: force 14.7% pme mesh/force 1.030 Step Time 18433000 36866.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66320e+03 2.44970e+04 1.77809e+04 2.05109e+02 3.42393e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55614e+04 -2.41851e+03 -2.57961e+05 6.16498e+02 -1.43632e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53156e+04 -8.83162e+04 6.15142e+05 2.96081e+02 -3.99731e+02 Constr. rmsd 2.90226e-06 DD step 18433999 vol min/aver 0.308 load imb.: force 11.4% pme mesh/force 1.036 Step Time 18434000 36868.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39139e+03 2.42450e+04 1.80366e+04 2.09185e+02 3.51511e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61616e+04 -2.65308e+03 -2.58640e+05 6.25369e+02 -1.44109e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52522e+04 -8.88568e+04 6.15182e+05 2.95742e+02 -1.23936e+02 Constr. rmsd 3.03476e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 18434999 vol min/aver 0.291! load imb.: force 8.2% pme mesh/force 1.094 Step Time 18435000 36870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51768e+03 2.43119e+04 1.77794e+04 1.65944e+02 3.43759e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57985e+04 -2.98717e+03 -2.57605e+05 6.27506e+02 -1.43953e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50489e+04 -8.89043e+04 6.15299e+05 2.94654e+02 -3.19282e+02 Constr. rmsd 2.97405e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 18435999 vol min/aver 0.309! load imb.: force 9.9% pme mesh/force 1.103 Step Time 18436000 36872.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56774e+03 2.44077e+04 1.78500e+04 1.92840e+02 3.34222e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59571e+04 -2.90811e+03 -2.57437e+05 6.64501e+02 -1.43363e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57301e+04 -8.76333e+04 6.15345e+05 2.98299e+02 -3.75647e+02 Constr. rmsd 3.09424e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18436999 vol min/aver 0.324! load imb.: force 12.5% pme mesh/force 1.091 Step Time 18437000 36874.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43865e+03 2.42763e+04 1.78017e+04 1.93339e+02 3.34957e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58584e+04 -2.04762e+03 -2.58904e+05 6.35636e+02 -1.44398e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56149e+04 -8.87830e+04 6.15480e+05 2.97683e+02 -2.57064e+00 Constr. rmsd 3.15201e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18437999 vol min/aver 0.346! load imb.: force 12.8% pme mesh/force 1.050 Step Time 18438000 36876.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34562e+03 2.42655e+04 1.78428e+04 1.81235e+02 3.50883e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60762e+04 -3.23512e+03 -2.58006e+05 6.59803e+02 -1.44361e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55286e+04 -8.88321e+04 6.15665e+05 2.97221e+02 -3.51088e+01 Constr. rmsd 2.94495e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18438999 vol min/aver 0.307! load imb.: force 10.1% pme mesh/force 1.079 Step Time 18439000 36878.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52225e+03 2.45690e+04 1.78457e+04 1.61326e+02 3.42558e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57592e+04 -1.86191e+03 -2.59574e+05 6.13861e+02 -1.44539e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53680e+04 -8.91713e+04 6.15708e+05 2.96361e+02 3.65266e+02 Constr. rmsd 3.06451e-06 DD step 18439999 vol min/aver 0.354 load imb.: force 9.8% pme mesh/force 1.082 Step Time 18440000 36880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42669e+03 2.45906e+04 1.78632e+04 1.85221e+02 3.43691e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59378e+04 -2.09440e+03 -2.59654e+05 5.79198e+02 -1.44729e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47420e+04 -8.99866e+04 6.15748e+05 2.93011e+02 1.10328e+02 Constr. rmsd 2.96998e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18440999 vol min/aver 0.348! load imb.: force 12.5% pme mesh/force 1.099 Step Time 18441000 36882.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47667e+03 2.46017e+04 1.77615e+04 1.73417e+02 3.40459e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63386e+04 -2.01538e+03 -2.60066e+05 6.31637e+02 -1.44694e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51950e+04 -8.94986e+04 6.15785e+05 2.95435e+02 2.19654e+02 Constr. rmsd 2.93175e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 18441999 vol min/aver 0.334! load imb.: force 13.4% pme mesh/force 1.100 Step Time 18442000 36884.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57115e+03 2.44132e+04 1.77508e+04 1.70895e+02 3.39890e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59253e+04 -2.46670e+03 -2.58873e+05 5.94883e+02 -1.44514e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53351e+04 -8.91791e+04 6.15620e+05 2.96185e+02 -3.20441e+02 Constr. rmsd 3.07406e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 18442999 vol min/aver 0.337! load imb.: force 11.0% pme mesh/force 1.068 Step Time 18443000 36886.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41209e+03 2.44368e+04 1.77893e+04 1.70070e+02 3.42910e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63786e+04 -2.26885e+03 -2.59320e+05 6.11263e+02 -1.44361e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50510e+04 -8.93103e+04 6.15644e+05 2.94665e+02 -5.71253e+01 Constr. rmsd 2.97630e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18443999 vol min/aver 0.340! load imb.: force 12.0% pme mesh/force 1.124 Step Time 18444000 36888.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44295e+03 2.39871e+04 1.77659e+04 1.86927e+02 3.47329e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62429e+04 -2.11928e+03 -2.59645e+05 5.90887e+02 -1.45075e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54373e+04 -8.96372e+04 6.15650e+05 2.96732e+02 1.39513e+01 Constr. rmsd 3.10723e-06 DD step 18444999 vol min/aver 0.336 load imb.: force 12.9% pme mesh/force 1.091 Step Time 18445000 36890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68179e+03 2.41425e+04 1.78461e+04 1.25240e+02 3.57374e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63810e+04 -2.37733e+03 -2.59703e+05 5.77025e+02 -1.44753e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56545e+04 -8.90989e+04 6.15747e+05 2.97895e+02 1.54749e+02 Constr. rmsd 3.00625e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18445999 vol min/aver 0.345! load imb.: force 12.1% pme mesh/force 1.072 Step Time 18446000 36892.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59488e+03 2.45100e+04 1.79633e+04 1.91465e+02 3.45282e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62393e+04 -2.41943e+03 -2.58737e+05 6.31501e+02 -1.43573e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52756e+04 -8.82974e+04 6.15756e+05 2.95867e+02 1.71842e+02 Constr. rmsd 2.96769e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18446999 vol min/aver 0.346! load imb.: force 9.6% pme mesh/force 1.091 Step Time 18447000 36894.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46694e+03 2.44804e+04 1.79297e+04 1.76147e+02 3.57762e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61910e+04 -3.05457e+03 -2.57817e+05 5.79587e+02 -1.43471e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52586e+04 -8.82120e+04 6.15788e+05 2.95776e+02 -2.41228e+02 Constr. rmsd 3.11990e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 18447999 vol min/aver 0.337! load imb.: force 16.7% pme mesh/force 1.040 Step Time 18448000 36896.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47678e+03 2.40091e+04 1.79272e+04 1.96839e+02 3.46153e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61293e+04 -3.03521e+03 -2.58478e+05 6.01976e+02 -1.44711e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56889e+04 -8.90220e+04 6.15913e+05 2.98079e+02 -1.11700e+02 Constr. rmsd 3.05642e-06 DD step 18448999 vol min/aver 0.332 load imb.: force 15.4% pme mesh/force 1.068 Step Time 18449000 36898.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48745e+03 2.41797e+04 1.77457e+04 1.78107e+02 3.40243e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61060e+04 -1.76007e+03 -2.60393e+05 5.92525e+02 -1.45461e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47514e+04 -9.07096e+04 6.15935e+05 2.93061e+02 1.66652e+02 Constr. rmsd 2.99283e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18449999 vol min/aver 0.344! load imb.: force 9.7% pme mesh/force 1.119 Step Time 18450000 36900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41096e+03 2.40373e+04 1.77921e+04 1.92384e+02 3.50092e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61689e+04 -1.82281e+03 -2.59311e+05 6.09829e+02 -1.44422e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57658e+04 -8.86558e+04 6.15949e+05 2.98490e+02 3.71602e+02 Constr. rmsd 3.01804e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18450999 vol min/aver 0.367! load imb.: force 9.1% pme mesh/force 1.116 Step Time 18451000 36902.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36115e+03 2.43111e+04 1.78921e+04 2.07498e+02 3.46949e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58536e+04 -2.03774e+03 -2.59196e+05 6.07892e+02 -1.44531e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50164e+04 -8.95144e+04 6.16196e+05 2.94479e+02 8.83795e+01 Constr. rmsd 2.94924e-06 DD step 18451999 vol min/aver 0.337 load imb.: force 9.3% pme mesh/force 1.075 Step Time 18452000 36904.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46570e+03 2.38494e+04 1.78669e+04 1.81946e+02 3.41450e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59281e+04 -2.70668e+03 -2.58795e+05 6.35275e+02 -1.45160e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41977e+04 -9.09622e+04 6.15984e+05 2.90097e+02 -1.38638e+02 Constr. rmsd 3.01657e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18452999 vol min/aver 0.322! load imb.: force 10.6% pme mesh/force 1.071 Step Time 18453000 36906.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44852e+03 2.45118e+04 1.78855e+04 1.93543e+02 3.37923e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59002e+04 -2.47613e+03 -2.58984e+05 6.29339e+02 -1.44512e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50085e+04 -8.95035e+04 6.16201e+05 2.94437e+02 -3.94701e+01 Constr. rmsd 2.98714e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18453999 vol min/aver 0.333! load imb.: force 11.9% pme mesh/force 1.110 Step Time 18454000 36908.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41804e+03 2.42900e+04 1.78273e+04 1.92801e+02 3.50712e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61008e+04 -1.89805e+03 -2.60089e+05 6.54144e+02 -1.44996e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54401e+04 -8.95564e+04 6.16177e+05 2.96747e+02 3.21634e+02 Constr. rmsd 2.89483e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18454999 vol min/aver 0.316! load imb.: force 9.2% pme mesh/force 1.114 Step Time 18455000 36910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61024e+03 2.46415e+04 1.79539e+04 1.61065e+02 3.39192e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61276e+04 -1.61475e+03 -2.59657e+05 6.30433e+02 -1.43755e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56006e+04 -8.81542e+04 6.16428e+05 2.97607e+02 2.86688e+02 Constr. rmsd 3.06599e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18455999 vol min/aver 0.293! load imb.: force 9.6% pme mesh/force 1.105 Step Time 18456000 36912.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58736e+03 2.45316e+04 1.76374e+04 2.29477e+02 3.34417e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60992e+04 -2.58895e+03 -2.58576e+05 5.80979e+02 -1.44155e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51501e+04 -8.90045e+04 6.16222e+05 2.95195e+02 -4.12142e+02 Constr. rmsd 2.97645e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18456999 vol min/aver 0.339! load imb.: force 12.4% pme mesh/force 1.059 Step Time 18457000 36914.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61464e+03 2.40456e+04 1.77256e+04 1.66324e+02 3.42764e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60946e+04 -2.16038e+03 -2.59716e+05 6.04470e+02 -1.45198e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42988e+04 -9.08990e+04 6.16302e+05 2.90638e+02 6.34549e+00 Constr. rmsd 2.93044e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18457999 vol min/aver 0.365! load imb.: force 12.9% pme mesh/force 1.093 Step Time 18458000 36916.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47551e+03 2.44512e+04 1.77912e+04 1.71599e+02 3.35378e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60505e+04 -2.41176e+03 -2.59063e+05 6.15434e+02 -1.44565e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48631e+04 -8.97021e+04 6.16482e+05 2.93659e+02 5.33854e+01 Constr. rmsd 2.90292e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18458999 vol min/aver 0.344! load imb.: force 17.0% pme mesh/force 1.075 Step Time 18459000 36918.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50187e+03 2.42678e+04 1.78061e+04 1.75496e+02 3.43607e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60508e+04 -2.42064e+03 -2.59555e+05 6.29603e+02 -1.45108e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50978e+04 -9.00100e+04 6.16571e+05 2.94915e+02 5.92657e+02 Constr. rmsd 2.96591e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18459999 vol min/aver 0.372! load imb.: force 14.0% pme mesh/force 1.043 Step Time 18460000 36920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65883e+03 2.39641e+04 1.78994e+04 1.83947e+02 3.48059e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61411e+04 -2.56139e+03 -2.58722e+05 6.23985e+02 -1.44332e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50548e+04 -8.92767e+04 6.16459e+05 2.94685e+02 -1.50514e+02 Constr. rmsd 3.09273e-06 DD step 18460999 vol min/aver 0.353 load imb.: force 12.0% pme mesh/force 1.108 Step Time 18461000 36922.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53292e+03 2.46432e+04 1.76847e+04 1.96797e+02 3.39941e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60581e+04 -2.55785e+03 -2.58945e+05 6.23523e+02 -1.44365e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55372e+04 -8.88273e+04 6.16362e+05 2.97267e+02 -2.22687e+02 Constr. rmsd 3.08827e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18461999 vol min/aver 0.354! load imb.: force 9.8% pme mesh/force 1.092 Step Time 18462000 36924.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38006e+03 2.43627e+04 1.79232e+04 1.42914e+02 3.48220e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59491e+04 -2.62223e+03 -2.58969e+05 6.28098e+02 -1.44723e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59193e+04 -8.88039e+04 6.16432e+05 2.99312e+02 -2.33932e+02 Constr. rmsd 3.00772e-06 DD step 18462999 vol min/aver 0.332 load imb.: force 8.5% pme mesh/force 1.081 Step Time 18463000 36926.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52465e+03 2.44650e+04 1.78385e+04 1.83049e+02 3.50382e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60292e+04 -2.33808e+03 -2.58911e+05 5.96095e+02 -1.44109e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58962e+04 -8.82129e+04 6.16418e+05 2.99189e+02 -5.09749e+00 Constr. rmsd 3.22320e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 18463999 vol min/aver 0.312! load imb.: force 25.8% pme mesh/force 1.013 Step Time 18464000 36928.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66497e+03 2.41094e+04 1.80628e+04 2.21343e+02 3.46082e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60464e+04 -2.61513e+03 -2.58362e+05 6.03895e+02 -1.43808e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52666e+04 -8.85412e+04 6.16434e+05 2.95818e+02 -9.62719e+01 Constr. rmsd 3.00019e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18464999 vol min/aver 0.351! load imb.: force 12.6% pme mesh/force 1.108 Step Time 18465000 36930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59684e+03 2.50226e+04 1.79810e+04 1.50921e+02 3.40848e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59830e+04 -2.61890e+03 -2.58241e+05 6.08029e+02 -1.43109e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53529e+04 -8.77562e+04 6.16362e+05 2.96280e+02 -1.71878e+02 Constr. rmsd 3.08986e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 18465999 vol min/aver 0.341! load imb.: force 11.9% pme mesh/force 1.070 Step Time 18466000 36932.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58148e+03 2.44855e+04 1.78044e+04 1.80089e+02 3.46511e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59558e+04 -1.79329e+03 -2.59132e+05 6.10453e+02 -1.43842e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49813e+04 -8.88608e+04 6.16394e+05 2.94292e+02 -2.38478e+02 Constr. rmsd 2.97277e-06 DD step 18466999 vol min/aver 0.337 load imb.: force 10.5% pme mesh/force 1.114 Step Time 18467000 36934.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51830e+03 2.41528e+04 1.76949e+04 1.81514e+02 3.43430e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60863e+04 -2.58004e+03 -2.58292e+05 6.52911e+02 -1.44151e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54186e+04 -8.87328e+04 6.16314e+05 2.96632e+02 2.92279e+02 Constr. rmsd 3.17177e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18467999 vol min/aver 0.325! load imb.: force 11.0% pme mesh/force 1.122 Step Time 18468000 36936.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21581e+03 2.40274e+04 1.78114e+04 1.49644e+02 3.44912e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59847e+04 -1.58034e+03 -2.59868e+05 6.32034e+02 -1.45178e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52517e+04 -8.99260e+04 6.16526e+05 2.95739e+02 2.53456e+02 Constr. rmsd 2.97209e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18468999 vol min/aver 0.331! load imb.: force 11.5% pme mesh/force 1.121 Step Time 18469000 36938.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66179e+03 2.45741e+04 1.78172e+04 1.84613e+02 3.39647e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60031e+04 -2.47662e+03 -2.58228e+05 5.94337e+02 -1.43473e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61321e+04 -8.73407e+04 6.16815e+05 3.00451e+02 -1.75618e+02 Constr. rmsd 3.02661e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18469999 vol min/aver 0.342! load imb.: force 11.0% pme mesh/force 1.113 Step Time 18470000 36940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60210e+03 2.45753e+04 1.78009e+04 1.63933e+02 3.51072e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61811e+04 -1.58220e+03 -2.59936e+05 6.32760e+02 -1.44052e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48499e+04 -8.92020e+04 6.16835e+05 2.93588e+02 4.17445e+02 Constr. rmsd 2.84902e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18470999 vol min/aver 0.346! load imb.: force 11.6% pme mesh/force 1.065 Step Time 18471000 36942.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31708e+03 2.40211e+04 1.78321e+04 2.16304e+02 3.51858e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60626e+04 -2.72462e+03 -2.58478e+05 6.13747e+02 -1.44621e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47646e+04 -8.98567e+04 6.16828e+05 2.93132e+02 6.60214e+01 Constr. rmsd 2.99643e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18471999 vol min/aver 0.350! load imb.: force 10.5% pme mesh/force 1.106 Step Time 18472000 36944.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34973e+03 2.44384e+04 1.78980e+04 2.24200e+02 3.39727e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61411e+04 -2.79576e+03 -2.58391e+05 5.97679e+02 -1.44140e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52935e+04 -8.88465e+04 6.16869e+05 2.95962e+02 -1.93316e+02 Constr. rmsd 3.05012e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18472999 vol min/aver 0.328! load imb.: force 10.4% pme mesh/force 1.056 Step Time 18473000 36946.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66092e+03 2.47148e+04 1.77236e+04 2.36016e+02 3.50778e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63270e+04 -2.03348e+03 -2.58975e+05 6.12682e+02 -1.43226e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52913e+04 -8.79343e+04 6.16875e+05 2.95951e+02 6.63524e+02 Constr. rmsd 2.99073e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18473999 vol min/aver 0.299! load imb.: force 11.2% pme mesh/force 1.105 Step Time 18474000 36948.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57378e+03 2.44952e+04 1.79160e+04 2.05736e+02 3.40316e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59999e+04 -1.85463e+03 -2.58548e+05 6.13203e+02 -1.43196e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55657e+04 -8.76303e+04 6.16601e+05 2.97420e+02 2.62583e+02 Constr. rmsd 2.96764e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18474999 vol min/aver 0.311! load imb.: force 10.8% pme mesh/force 1.088 Step Time 18475000 36950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46161e+03 2.45719e+04 1.78991e+04 1.93682e+02 3.52742e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62628e+04 -1.67910e+03 -2.59176e+05 6.24064e+02 -1.43315e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60777e+04 -8.72372e+04 6.16756e+05 3.00160e+02 2.25498e+02 Constr. rmsd 3.01088e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18475999 vol min/aver 0.319! load imb.: force 10.1% pme mesh/force 1.069 Step Time 18476000 36952.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51074e+03 2.41878e+04 1.79951e+04 2.03387e+02 3.53538e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62719e+04 -2.10169e+03 -2.59316e+05 6.28198e+02 -1.44085e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58228e+04 -8.82621e+04 6.16853e+05 2.98796e+02 2.63083e+02 Constr. rmsd 3.13728e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 18476999 vol min/aver 0.299! load imb.: force 10.3% pme mesh/force 1.105 Step Time 18477000 36954.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43942e+03 2.43163e+04 1.78020e+04 2.09049e+02 3.40003e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61174e+04 -2.36059e+03 -2.58800e+05 6.29782e+02 -1.44247e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56271e+04 -8.86197e+04 6.16794e+05 2.97748e+02 -1.71419e+02 Constr. rmsd 2.97396e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18477999 vol min/aver 0.313! load imb.: force 16.0% pme mesh/force 1.137 Step Time 18478000 36956.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42025e+03 2.39806e+04 1.78500e+04 1.54239e+02 3.42004e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61764e+04 -2.58122e+03 -2.59099e+05 6.34227e+02 -1.45045e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43921e+04 -9.06525e+04 6.16944e+05 2.91138e+02 -1.12698e+02 Constr. rmsd 2.88927e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18478999 vol min/aver 0.327! load imb.: force 9.4% pme mesh/force 1.135 Step Time 18479000 36958.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46803e+03 2.44363e+04 1.81019e+04 1.85728e+02 3.47245e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60409e+04 -2.29750e+03 -2.58939e+05 6.20845e+02 -1.43910e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50713e+04 -8.88388e+04 6.17036e+05 2.94773e+02 -2.36203e+02 Constr. rmsd 2.94550e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 18479999 vol min/aver 0.300! load imb.: force 13.5% pme mesh/force 1.081 Step Time 18480000 36960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44450e+03 2.44320e+04 1.77722e+04 1.90618e+02 3.43139e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59313e+04 -2.45737e+03 -2.58815e+05 6.32446e+02 -1.44438e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59812e+04 -8.84567e+04 6.17125e+05 2.99644e+02 -7.98413e+01 Constr. rmsd 2.99101e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 18480999 vol min/aver 0.317! load imb.: force 12.0% pme mesh/force 1.098 Step Time 18481000 36962.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51143e+03 2.45117e+04 1.80833e+04 1.79051e+02 3.46970e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58252e+04 -2.50244e+03 -2.58881e+05 6.45414e+02 -1.44157e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44473e+04 -8.97102e+04 6.17119e+05 2.91433e+02 -2.87400e+02 Constr. rmsd 2.91175e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18481999 vol min/aver 0.339! load imb.: force 17.4% pme mesh/force 1.011 Step Time 18482000 36964.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48394e+03 2.42557e+04 1.77911e+04 1.75796e+02 3.45704e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59484e+04 -2.10080e+03 -2.59173e+05 6.03325e+02 -1.44559e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45797e+04 -8.99793e+04 6.17175e+05 2.92142e+02 -1.84294e+02 Constr. rmsd 3.04477e-06 DD step 18482999 vol min/aver 0.311 load imb.: force 22.9% pme mesh/force 1.004 Step Time 18483000 36966.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42242e+03 2.44982e+04 1.78104e+04 1.96672e+02 3.46706e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57497e+04 -2.25935e+03 -2.59026e+05 5.77095e+02 -1.44564e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55439e+04 -8.90197e+04 6.17254e+05 2.97303e+02 -2.31750e+02 Constr. rmsd 3.09045e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 18483999 vol min/aver 0.335! load imb.: force 22.2% pme mesh/force 1.047 Step Time 18484000 36968.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42202e+03 2.43416e+04 1.77322e+04 1.56104e+02 3.37396e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58166e+04 -1.99132e+03 -2.58863e+05 5.69239e+02 -1.44442e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53843e+04 -8.90580e+04 6.17043e+05 2.96449e+02 -1.46800e+02 Constr. rmsd 3.08994e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18484999 vol min/aver 0.328! load imb.: force 18.7% pme mesh/force 1.064 Step Time 18485000 36970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44349e+03 2.44615e+04 1.79391e+04 2.06991e+02 3.34627e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59247e+04 -2.54502e+03 -2.58540e+05 6.43750e+02 -1.44119e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51047e+04 -8.90144e+04 6.17072e+05 2.94952e+02 -1.99732e+02 Constr. rmsd 3.08445e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18485999 vol min/aver 0.366! load imb.: force 27.1% pme mesh/force 1.009 Step Time 18486000 36972.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56647e+03 2.43135e+04 1.78701e+04 1.91985e+02 3.39760e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58894e+04 -2.01367e+03 -2.59213e+05 6.08393e+02 -1.44389e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45680e+04 -8.98209e+04 6.17170e+05 2.92079e+02 1.34186e+02 Constr. rmsd 3.03441e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 18486999 vol min/aver 0.360! load imb.: force 13.3% pme mesh/force 1.065 Step Time 18487000 36974.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40723e+03 2.46464e+04 1.79839e+04 1.80733e+02 3.43158e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59801e+04 -2.29609e+03 -2.58064e+05 6.49583e+02 -1.43080e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56889e+04 -8.73913e+04 6.17116e+05 2.98079e+02 4.09564e+00 Constr. rmsd 2.97082e-06 DD step 18487999 vol min/aver 0.339 load imb.: force 18.7% pme mesh/force 1.059 Step Time 18488000 36976.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59829e+03 2.39462e+04 1.79806e+04 1.86858e+02 3.41445e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60805e+04 -2.43021e+03 -2.58371e+05 6.12951e+02 -1.43981e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48346e+04 -8.91466e+04 6.17204e+05 2.93507e+02 -4.13215e+02 Constr. rmsd 2.88152e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18488999 vol min/aver 0.341! load imb.: force 16.8% pme mesh/force 1.120 Step Time 18489000 36978.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49302e+03 2.41246e+04 1.79154e+04 1.73554e+02 3.40831e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58935e+04 -2.17506e+03 -2.58982e+05 5.99791e+02 -1.44548e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50212e+04 -8.95273e+04 6.17291e+05 2.94505e+02 6.97970e+01 Constr. rmsd 2.89928e-06 DD step 18489999 vol min/aver 0.316 load imb.: force 12.8% pme mesh/force 1.132 Step Time 18490000 36980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46024e+03 2.43118e+04 1.78651e+04 1.79486e+02 3.34981e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57821e+04 -2.05357e+03 -2.59176e+05 6.21478e+02 -1.44660e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52030e+04 -8.94566e+04 6.17432e+05 2.95478e+02 -8.75149e+01 Constr. rmsd 3.08081e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18490999 vol min/aver 0.344! load imb.: force 14.8% pme mesh/force 1.045 Step Time 18491000 36982.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49693e+03 2.41987e+04 1.77533e+04 2.00402e+02 3.45736e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61735e+04 -1.80079e+03 -2.59391e+05 6.40057e+02 -1.44271e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55578e+04 -8.87136e+04 6.17454e+05 2.97377e+02 4.53831e+02 Constr. rmsd 3.10396e-06 DD step 18491999 vol min/aver 0.321 load imb.: force 18.2% pme mesh/force 1.047 Step Time 18492000 36984.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43361e+03 2.42058e+04 1.78793e+04 2.11305e+02 3.44606e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58819e+04 -2.28263e+03 -2.58881e+05 6.02472e+02 -1.44503e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55480e+04 -8.89553e+04 6.17482e+05 2.97325e+02 -9.13477e+01 Constr. rmsd 2.96115e-06 DD step 18492999 vol min/aver 0.337 load imb.: force 14.3% pme mesh/force 1.083 Step Time 18493000 36986.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45838e+03 2.43216e+04 1.78983e+04 1.92647e+02 3.44683e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62319e+04 -1.71205e+03 -2.60345e+05 6.33174e+02 -1.44874e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53324e+04 -8.95418e+04 6.17627e+05 2.96171e+02 -1.76256e+02 Constr. rmsd 3.03804e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18493999 vol min/aver 0.367! load imb.: force 19.9% pme mesh/force 1.024 Step Time 18494000 36988.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50382e+03 2.41989e+04 1.79245e+04 2.00950e+02 3.39257e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60389e+04 -2.35061e+03 -2.59091e+05 5.95236e+02 -1.44587e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60400e+04 -8.85472e+04 6.17623e+05 2.99958e+02 -2.91303e+02 Constr. rmsd 3.14260e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18494999 vol min/aver 0.375! load imb.: force 22.3% pme mesh/force 1.000 Step Time 18495000 36990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64571e+03 2.42019e+04 1.78870e+04 2.02009e+02 3.46052e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61337e+04 -2.31607e+03 -2.59231e+05 6.18007e+02 -1.44398e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52371e+04 -8.91607e+04 6.17607e+05 2.95661e+02 1.14727e+02 Constr. rmsd 3.04295e-06 DD step 18495999 vol min/aver 0.310 load imb.: force 17.9% pme mesh/force 1.028 Step Time 18496000 36992.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57400e+03 2.41150e+04 1.77849e+04 1.83003e+02 3.45004e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56974e+04 -2.62256e+03 -2.58793e+05 5.92145e+02 -1.45019e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53614e+04 -8.96580e+04 6.17669e+05 2.96326e+02 1.89701e+02 Constr. rmsd 2.84370e-06 DD step 18496999 vol min/aver 0.278 load imb.: force 17.1% pme mesh/force 1.080 Step Time 18497000 36994.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66690e+03 2.41567e+04 1.77222e+04 1.81429e+02 3.45340e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59484e+04 -2.67504e+03 -2.58635e+05 5.97803e+02 -1.44583e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55370e+04 -8.90457e+04 6.17590e+05 2.97266e+02 -9.34900e+01 Constr. rmsd 2.99201e-06 DD step 18497999 vol min/aver 0.351 load imb.: force 17.2% pme mesh/force 1.072 Step Time 18498000 36996.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47249e+03 2.43691e+04 1.79150e+04 1.49544e+02 3.42978e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59876e+04 -2.33553e+03 -2.58718e+05 5.99952e+02 -1.44130e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51601e+04 -8.89697e+04 6.17772e+05 2.95249e+02 6.17479e+02 Constr. rmsd 3.02508e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18498999 vol min/aver 0.286! load imb.: force 17.6% pme mesh/force 1.030 Step Time 18499000 36998.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49076e+03 2.40285e+04 1.79195e+04 1.53195e+02 3.32956e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59950e+04 -2.29752e+03 -2.59353e+05 5.84154e+02 -1.45150e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50751e+04 -9.00751e+04 6.17904e+05 2.94794e+02 -2.69819e+02 Constr. rmsd 3.12288e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18499999 vol min/aver 0.319! load imb.: force 17.5% pme mesh/force 1.034 Step Time 18500000 37000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52020e+03 2.43950e+04 1.78838e+04 1.69732e+02 3.39828e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61073e+04 -2.66122e+03 -2.59160e+05 6.37335e+02 -1.44710e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50759e+04 -8.96336e+04 6.18040e+05 2.94798e+02 -4.80300e+02 Constr. rmsd 2.99262e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18500999 vol min/aver 0.333! load imb.: force 16.0% pme mesh/force 1.034 Step Time 18501000 37002.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44545e+03 2.41590e+04 1.79543e+04 1.82997e+02 3.36625e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61075e+04 -2.44388e+03 -2.59349e+05 5.70917e+02 -1.45007e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50502e+04 -8.99567e+04 6.17921e+05 2.94661e+02 1.75567e+02 Constr. rmsd 3.03541e-06 DD step 18501999 vol min/aver 0.350 load imb.: force 16.8% pme mesh/force 1.044 Step Time 18502000 37004.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52066e+03 2.40181e+04 1.77734e+04 2.16755e+02 3.43198e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62265e+04 -1.80913e+03 -2.59986e+05 6.38284e+02 -1.44970e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55898e+04 -8.93797e+04 6.17866e+05 2.97549e+02 -3.65354e+02 Constr. rmsd 2.93373e-06 DD step 18502999 vol min/aver 0.334 load imb.: force 11.1% pme mesh/force 1.099 Step Time 18503000 37006.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47930e+03 2.43131e+04 1.79219e+04 1.94937e+02 3.39985e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61609e+04 -2.42249e+03 -2.58796e+05 5.87019e+02 -1.44161e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48393e+04 -8.93217e+04 6.17976e+05 2.93531e+02 -2.44715e+02 Constr. rmsd 2.89781e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18503999 vol min/aver 0.332! load imb.: force 8.8% pme mesh/force 1.121 Step Time 18504000 37008.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68585e+03 2.45473e+04 1.80191e+04 1.81272e+02 3.43125e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60234e+04 -1.84088e+03 -2.59650e+05 6.24345e+02 -1.43978e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51216e+04 -8.88562e+04 6.18068e+05 2.95043e+02 -2.58178e+02 Constr. rmsd 2.91844e-06 DD step 18504999 vol min/aver 0.352 load imb.: force 11.4% pme mesh/force 1.078 Step Time 18505000 37010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46895e+03 2.45047e+04 1.80887e+04 1.92578e+02 3.38014e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56009e+04 -2.76462e+03 -2.58224e+05 6.31774e+02 -1.44121e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48864e+04 -8.92348e+04 6.18079e+05 2.93783e+02 -3.45194e+02 Constr. rmsd 2.98293e-06 DD step 18505999 vol min/aver 0.340 load imb.: force 18.5% pme mesh/force 1.020 Step Time 18506000 37012.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46233e+03 2.41012e+04 1.78378e+04 2.25293e+02 3.44740e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60728e+04 -1.86819e+03 -2.60087e+05 6.23965e+02 -1.45184e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47021e+04 -9.04823e+04 6.18138e+05 2.92797e+02 -2.69989e+02 Constr. rmsd 2.88823e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18506999 vol min/aver 0.323! load imb.: force 23.3% pme mesh/force 0.998 Step Time 18507000 37014.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64531e+03 2.43159e+04 1.78164e+04 2.01496e+02 3.39730e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59608e+04 -2.87163e+03 -2.58760e+05 5.90436e+02 -1.44704e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51085e+04 -8.95959e+04 6.18162e+05 2.94972e+02 -2.93951e+02 Constr. rmsd 2.99543e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18507999 vol min/aver 0.233! load imb.: force 16.2% pme mesh/force 1.094 Step Time 18508000 37016.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49334e+03 2.41640e+04 1.79130e+04 2.05018e+02 3.47579e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64101e+04 -2.64932e+03 -2.58919e+05 6.16350e+02 -1.44291e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59214e+04 -8.83692e+04 6.18118e+05 2.99323e+02 -2.77864e+02 Constr. rmsd 2.95340e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18508999 vol min/aver 0.328! load imb.: force 11.4% pme mesh/force 1.099 Step Time 18509000 37018.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39289e+03 2.43163e+04 1.80860e+04 1.69301e+02 3.45620e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62653e+04 -2.28259e+03 -2.58928e+05 5.79558e+02 -1.43945e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53849e+04 -8.85601e+04 6.18124e+05 2.96452e+02 5.39684e+02 Constr. rmsd 3.16224e-06 DD step 18509999 vol min/aver 0.345 load imb.: force 16.5% pme mesh/force 1.083 Step Time 18510000 37020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53491e+03 2.43783e+04 1.78837e+04 1.67952e+02 3.30845e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58662e+04 -2.30335e+03 -2.59152e+05 6.23050e+02 -1.44692e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49491e+04 -8.97433e+04 6.18238e+05 2.94119e+02 -1.07447e+02 Constr. rmsd 3.14769e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18510999 vol min/aver 0.337! load imb.: force 9.9% pme mesh/force 1.122 Step Time 18511000 37022.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42499e+03 2.43326e+04 1.79008e+04 2.03654e+02 3.39470e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61763e+04 -2.43640e+03 -2.59398e+05 6.11533e+02 -1.44790e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47929e+04 -8.99968e+04 6.18454e+05 2.93283e+02 1.56765e+02 Constr. rmsd 2.94876e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 18511999 vol min/aver 0.352! load imb.: force 24.3% pme mesh/force 0.996 Step Time 18512000 37024.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48719e+03 2.41596e+04 1.78060e+04 1.89492e+02 3.34837e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60840e+04 -2.94573e+03 -2.58732e+05 5.53929e+02 -1.45049e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47357e+04 -9.03132e+04 6.18458e+05 2.92977e+02 -7.00659e+01 Constr. rmsd 2.96342e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 18512999 vol min/aver 0.345! load imb.: force 28.1% pme mesh/force 0.979 Step Time 18513000 37026.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43595e+03 2.38566e+04 1.76159e+04 1.88282e+02 3.48502e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60715e+04 -2.20682e+03 -2.59570e+05 6.34365e+02 -1.45489e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45102e+04 -9.09790e+04 6.18462e+05 2.91770e+02 1.81194e+02 Constr. rmsd 3.00856e-06 DD step 18513999 vol min/aver 0.364 load imb.: force 22.2% pme mesh/force 1.013 Step Time 18514000 37028.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52782e+03 2.44643e+04 1.80546e+04 1.99529e+02 3.56952e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59702e+04 -1.37607e+03 -2.59780e+05 6.80071e+02 -1.43690e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60646e+04 -8.76249e+04 6.18671e+05 3.00090e+02 8.95588e+02 Constr. rmsd 2.98926e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18514999 vol min/aver 0.361! load imb.: force 17.6% pme mesh/force 1.059 Step Time 18515000 37030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64384e+03 2.42702e+04 1.79784e+04 2.03401e+02 3.40170e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61197e+04 -3.38171e+03 -2.57893e+05 6.22465e+02 -1.44035e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54358e+04 -8.85992e+04 6.18608e+05 2.96724e+02 -3.04220e+02 Constr. rmsd 2.96696e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18515999 vol min/aver 0.329! load imb.: force 13.9% pme mesh/force 1.071 Step Time 18516000 37032.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37184e+03 2.45000e+04 1.77730e+04 1.44148e+02 3.40387e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62667e+04 -2.73260e+03 -2.58925e+05 6.17112e+02 -1.44581e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55912e+04 -8.89901e+04 6.18665e+05 2.97556e+02 -4.47503e+01 Constr. rmsd 2.97829e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18516999 vol min/aver 0.366! load imb.: force 16.8% pme mesh/force 1.101 Step Time 18517000 37034.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46092e+03 2.44384e+04 1.80878e+04 2.10562e+02 3.41712e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60460e+04 -2.75704e+03 -2.58849e+05 6.33045e+02 -1.44313e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55360e+04 -8.87766e+04 6.18707e+05 2.97261e+02 6.11544e+01 Constr. rmsd 2.99750e-06 DD step 18517999 vol min/aver 0.354 load imb.: force 13.9% pme mesh/force 1.200 Step Time 18518000 37036.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51436e+03 2.40717e+04 1.79238e+04 1.79261e+02 3.42190e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60696e+04 -2.48400e+03 -2.59134e+05 6.70967e+02 -1.44767e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53352e+04 -8.94316e+04 6.18615e+05 2.96186e+02 -1.61330e+02 Constr. rmsd 3.08878e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18518999 vol min/aver 0.334! load imb.: force 13.5% pme mesh/force 1.171 Step Time 18519000 37038.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45371e+03 2.43089e+04 1.78671e+04 2.06726e+02 3.37632e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61992e+04 -2.73445e+03 -2.59073e+05 6.09391e+02 -1.44786e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57992e+04 -8.89872e+04 6.18639e+05 2.98669e+02 4.69373e+01 Constr. rmsd 2.91235e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18519999 vol min/aver 0.337! load imb.: force 16.4% pme mesh/force 1.076 Step Time 18520000 37040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58479e+03 2.40216e+04 1.78807e+04 1.80249e+02 3.44053e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63329e+04 -2.26520e+03 -2.59055e+05 6.03726e+02 -1.44276e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51601e+04 -8.91159e+04 6.18522e+05 2.95248e+02 -7.96285e+01 Constr. rmsd 3.05809e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18520999 vol min/aver 0.355! load imb.: force 15.8% pme mesh/force 1.114 Step Time 18521000 37042.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.78614e+03 2.42124e+04 1.80033e+04 2.01140e+02 3.39293e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63513e+04 -1.97854e+03 -2.59653e+05 6.74734e+02 -1.44010e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53746e+04 -8.86351e+04 6.18727e+05 2.96396e+02 2.04508e+02 Constr. rmsd 2.92875e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 18521999 vol min/aver 0.264! load imb.: force 14.0% pme mesh/force 1.116 Step Time 18522000 37044.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48177e+03 2.42050e+04 1.76581e+04 1.76401e+02 3.45508e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63117e+04 -1.52397e+03 -2.60001e+05 6.35028e+02 -1.44602e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48927e+04 -8.97092e+04 6.18675e+05 2.93817e+02 -6.83301e+01 Constr. rmsd 2.91879e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 18522999 vol min/aver 0.382! load imb.: force 11.0% pme mesh/force 1.113 Step Time 18523000 37046.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54066e+03 2.42075e+04 1.80198e+04 1.76418e+02 3.54286e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61067e+04 -2.48681e+03 -2.58766e+05 6.36544e+02 -1.44022e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47376e+04 -8.92848e+04 6.18679e+05 2.92987e+02 8.10327e+01 Constr. rmsd 2.94335e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18523999 vol min/aver 0.366! load imb.: force 11.2% pme mesh/force 1.076 Step Time 18524000 37048.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49244e+03 2.41808e+04 1.79663e+04 1.90327e+02 3.45964e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60682e+04 -2.56761e+03 -2.58876e+05 5.98847e+02 -1.44487e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45532e+04 -8.99341e+04 6.18741e+05 2.92000e+02 -4.40416e+02 Constr. rmsd 3.05543e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18524999 vol min/aver 0.360! load imb.: force 9.9% pme mesh/force 1.079 Step Time 18525000 37050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35839e+03 2.44468e+04 1.77302e+04 1.72165e+02 3.44911e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61518e+04 -2.61644e+03 -2.58571e+05 6.60883e+02 -1.44218e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55125e+04 -8.87056e+04 6.18863e+05 2.97135e+02 1.85167e+02 Constr. rmsd 2.97019e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18525999 vol min/aver 0.361! load imb.: force 12.2% pme mesh/force 1.067 Step Time 18526000 37052.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.74127e+03 2.40186e+04 1.78634e+04 1.48703e+02 3.48012e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59851e+04 -1.86187e+03 -2.59215e+05 6.28460e+02 -1.44212e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48847e+04 -8.93269e+04 6.18853e+05 2.93775e+02 5.09876e+01 Constr. rmsd 2.95683e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 18526999 vol min/aver 0.365! load imb.: force 9.4% pme mesh/force 1.094 Step Time 18527000 37054.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45387e+03 2.43778e+04 1.78351e+04 1.73985e+02 3.35863e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60619e+04 -2.77224e+03 -2.58539e+05 6.47627e+02 -1.44402e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57602e+04 -8.86420e+04 6.18939e+05 2.98460e+02 -4.03483e+02 Constr. rmsd 3.02344e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18527999 vol min/aver 0.347! load imb.: force 10.8% pme mesh/force 1.115 Step Time 18528000 37056.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57934e+03 2.44970e+04 1.78005e+04 2.15565e+02 3.53041e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61008e+04 -2.47254e+03 -2.58352e+05 6.31794e+02 -1.43469e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61298e+04 -8.73391e+04 6.18925e+05 3.00439e+02 5.11272e+02 Constr. rmsd 3.00364e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 18528999 vol min/aver 0.329! load imb.: force 16.5% pme mesh/force 1.080 Step Time 18529000 37058.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45479e+03 2.47414e+04 1.78567e+04 2.10873e+02 3.37249e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62963e+04 -2.42624e+03 -2.58638e+05 6.13019e+02 -1.43518e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55286e+04 -8.79897e+04 6.19016e+05 2.97221e+02 2.80961e+02 Constr. rmsd 2.93363e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18529999 vol min/aver 0.320! load imb.: force 10.7% pme mesh/force 1.119 Step Time 18530000 37060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54458e+03 2.42403e+04 1.80344e+04 1.62282e+02 3.42933e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61153e+04 -3.29732e+03 -2.57625e+05 6.01659e+02 -1.43795e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58606e+04 -8.79340e+04 6.19102e+05 2.98998e+02 1.12661e+02 Constr. rmsd 3.06787e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18530999 vol min/aver 0.326! load imb.: force 9.4% pme mesh/force 1.076 Step Time 18531000 37062.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45306e+03 2.39429e+04 1.78316e+04 1.53369e+02 3.49413e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63395e+04 -2.35966e+03 -2.59546e+05 6.62715e+02 -1.45028e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54181e+04 -8.96104e+04 6.19109e+05 2.96629e+02 3.56367e+02 Constr. rmsd 3.04900e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18531999 vol min/aver 0.333! load imb.: force 12.1% pme mesh/force 1.101 Step Time 18532000 37064.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60636e+03 2.44049e+04 1.76485e+04 2.21935e+02 3.31935e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60152e+04 -2.40098e+03 -2.59267e+05 6.59086e+02 -1.44793e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50878e+04 -8.97050e+04 6.18931e+05 2.94862e+02 -2.99201e+02 Constr. rmsd 2.92022e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18532999 vol min/aver 0.339! load imb.: force 9.6% pme mesh/force 1.100 Step Time 18533000 37066.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70349e+03 2.41814e+04 1.76232e+04 1.58666e+02 3.49595e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63654e+04 -2.33282e+03 -2.59070e+05 6.37223e+02 -1.44238e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46966e+04 -8.95411e+04 6.18946e+05 2.92767e+02 3.72589e-01 Constr. rmsd 2.91751e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18533999 vol min/aver 0.330! load imb.: force 12.3% pme mesh/force 1.086 Step Time 18534000 37068.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44385e+03 2.45994e+04 1.77283e+04 1.97603e+02 3.37132e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61088e+04 -2.52946e+03 -2.58583e+05 5.85124e+02 -1.44078e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57338e+04 -8.83438e+04 6.18924e+05 2.98320e+02 -1.12193e+02 Constr. rmsd 3.00213e-06 DD step 18534999 vol min/aver 0.313 load imb.: force 9.8% pme mesh/force 1.087 Step Time 18535000 37070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65179e+03 2.39918e+04 1.76843e+04 1.78382e+02 3.43822e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61856e+04 -2.82197e+03 -2.58435e+05 6.32988e+02 -1.44494e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55250e+04 -8.89689e+04 6.18961e+05 2.97202e+02 -4.29235e+01 Constr. rmsd 3.06682e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18535999 vol min/aver 0.310! load imb.: force 10.1% pme mesh/force 1.076 Step Time 18536000 37072.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31646e+03 2.43426e+04 1.78652e+04 1.76840e+02 3.42773e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60961e+04 -2.83180e+03 -2.58994e+05 5.93633e+02 -1.45008e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50538e+04 -8.99538e+04 6.19231e+05 2.94679e+02 1.39451e+01 Constr. rmsd 3.03954e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18536999 vol min/aver 0.305! load imb.: force 9.4% pme mesh/force 1.076 Step Time 18537000 37074.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47672e+03 2.39936e+04 1.79471e+04 1.63577e+02 3.45514e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58515e+04 -2.07544e+03 -2.59212e+05 6.41987e+02 -1.44758e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50439e+04 -8.97141e+04 6.19265e+05 2.94627e+02 -2.20951e+02 Constr. rmsd 3.04933e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18537999 vol min/aver 0.303! load imb.: force 17.3% pme mesh/force 1.038 Step Time 18538000 37076.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61908e+03 2.43936e+04 1.77885e+04 1.88280e+02 3.39319e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60695e+04 -2.20799e+03 -2.59199e+05 6.70560e+02 -1.44284e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50816e+04 -8.92025e+04 6.19212e+05 2.94829e+02 -8.03410e+01 Constr. rmsd 2.98701e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18538999 vol min/aver 0.360! load imb.: force 19.5% pme mesh/force 1.002 Step Time 18539000 37078.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56906e+03 2.48539e+04 1.80581e+04 1.83807e+02 3.51443e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59227e+04 -1.98269e+03 -2.58849e+05 6.13966e+02 -1.43115e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55737e+04 -8.75416e+04 6.19226e+05 2.97462e+02 -1.17802e+02 Constr. rmsd 3.02970e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18539999 vol min/aver 0.353! load imb.: force 18.1% pme mesh/force 1.043 Step Time 18540000 37080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45054e+03 2.45365e+04 1.78108e+04 2.02728e+02 3.54019e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58788e+04 -2.32395e+03 -2.58430e+05 6.30372e+02 -1.43704e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59209e+04 -8.77829e+04 6.19171e+05 2.99321e+02 -2.06453e+02 Constr. rmsd 3.07864e-06 DD step 18540999 vol min/aver 0.306 load imb.: force 18.0% pme mesh/force 1.023 Step Time 18541000 37082.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36354e+03 2.46658e+04 1.77726e+04 2.02192e+02 3.46565e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61766e+04 -2.62573e+03 -2.58086e+05 5.91887e+02 -1.43474e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56017e+04 -8.78720e+04 6.19158e+05 2.97612e+02 -3.28476e+02 Constr. rmsd 3.03304e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 18541999 vol min/aver 0.354! load imb.: force 16.5% pme mesh/force 1.049 Step Time 18542000 37084.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61142e+03 2.41378e+04 1.79390e+04 1.68122e+02 3.45333e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59253e+04 -2.70082e+03 -2.57852e+05 6.32275e+02 -1.43685e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56048e+04 -8.80807e+04 6.19378e+05 2.97629e+02 -2.19835e+02 Constr. rmsd 3.09935e-06 DD step 18542999 vol min/aver 0.363 load imb.: force 19.7% pme mesh/force 1.027 Step Time 18543000 37086.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54727e+03 2.44314e+04 1.79002e+04 1.82445e+02 3.25867e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58924e+04 -3.02065e+03 -2.58084e+05 6.13258e+02 -1.44279e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55505e+04 -8.87283e+04 6.19545e+05 2.97338e+02 -4.27324e+02 Constr. rmsd 2.87027e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18543999 vol min/aver 0.350! load imb.: force 20.0% pme mesh/force 1.020 Step Time 18544000 37088.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37386e+03 2.42951e+04 1.77554e+04 1.90036e+02 3.46938e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60362e+04 -2.75069e+03 -2.59139e+05 6.52710e+02 -1.45117e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49846e+04 -9.01322e+04 6.19520e+05 2.94309e+02 3.19182e+02 Constr. rmsd 3.00967e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18544999 vol min/aver 0.353! load imb.: force 11.6% pme mesh/force 1.084 Step Time 18545000 37090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52155e+03 2.39116e+04 1.81751e+04 1.63052e+02 3.44568e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61062e+04 -2.23864e+03 -2.59412e+05 6.23661e+02 -1.44704e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47828e+04 -8.99213e+04 6.19704e+05 2.93229e+02 6.97837e+01 Constr. rmsd 2.90171e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18545999 vol min/aver 0.394! load imb.: force 23.9% pme mesh/force 1.016 Step Time 18546000 37092.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47667e+03 2.41061e+04 1.77200e+04 1.87037e+02 3.44213e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58494e+04 -2.73277e+03 -2.59662e+05 5.92677e+02 -1.46021e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.38085e+04 -9.22122e+04 6.19729e+05 2.88014e+02 5.80514e+01 Constr. rmsd 2.79092e-06 DD step 18546999 vol min/aver 0.366 load imb.: force 24.2% pme mesh/force 0.996 Step Time 18547000 37094.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57039e+03 2.38929e+04 1.78896e+04 2.12037e+02 3.51563e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57233e+04 -2.07394e+03 -2.60136e+05 6.38902e+02 -1.45767e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53163e+04 -9.04512e+04 6.19818e+05 2.96085e+02 -1.31446e+01 Constr. rmsd 3.01643e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18547999 vol min/aver 0.357! load imb.: force 19.9% pme mesh/force 1.045 Step Time 18548000 37096.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53230e+03 2.40359e+04 1.79692e+04 2.17854e+02 3.40275e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59350e+04 -2.37006e+03 -2.59740e+05 6.12585e+02 -1.45404e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55902e+04 -8.98139e+04 6.19772e+05 2.97551e+02 -3.03962e+02 Constr. rmsd 3.01198e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18548999 vol min/aver 0.367! load imb.: force 21.1% pme mesh/force 1.011 Step Time 18549000 37098.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49824e+03 2.42390e+04 1.78416e+04 1.72224e+02 3.57387e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62998e+04 -1.96689e+03 -2.60065e+05 6.03884e+02 -1.44804e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49198e+04 -8.98838e+04 6.19891e+05 2.93962e+02 5.71615e+02 Constr. rmsd 2.93594e-06 DD step 18549999 vol min/aver 0.372 load imb.: force 20.3% pme mesh/force 1.030 Step Time 18550000 37100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55917e+03 2.43737e+04 1.78252e+04 1.88496e+02 3.35734e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60229e+04 -2.59696e+03 -2.58711e+05 6.01725e+02 -1.44379e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50742e+04 -8.93049e+04 6.19911e+05 2.94789e+02 1.18984e+02 Constr. rmsd 3.01583e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18550999 vol min/aver 0.374! load imb.: force 16.9% pme mesh/force 1.047 Step Time 18551000 37102.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59386e+03 2.44978e+04 1.80432e+04 1.89974e+02 3.42710e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59856e+04 -1.74545e+03 -2.59352e+05 6.71302e+02 -1.43688e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55707e+04 -8.81176e+04 6.19882e+05 2.97446e+02 -1.25889e+02 Constr. rmsd 2.99324e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18551999 vol min/aver 0.367! load imb.: force 13.3% pme mesh/force 1.080 Step Time 18552000 37104.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45768e+03 2.47588e+04 1.80280e+04 1.73495e+02 3.45527e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61317e+04 -2.70124e+03 -2.58217e+05 6.45395e+02 -1.43268e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52529e+04 -8.80154e+04 6.19957e+05 2.95745e+02 3.92894e+02 Constr. rmsd 3.01760e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 18552999 vol min/aver 0.361! load imb.: force 16.1% pme mesh/force 1.058 Step Time 18553000 37106.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58625e+03 2.45370e+04 1.79579e+04 1.43562e+02 3.45940e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59280e+04 -2.26331e+03 -2.58724e+05 5.96488e+02 -1.43779e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49532e+04 -8.88256e+04 6.19899e+05 2.94141e+02 -3.69786e+02 Constr. rmsd 3.03130e-06 DD step 18553999 vol min/aver 0.359 load imb.: force 24.2% pme mesh/force 0.935 Step Time 18554000 37108.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66335e+03 2.42275e+04 1.77880e+04 1.59667e+02 3.42553e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58712e+04 -2.34690e+03 -2.59487e+05 6.40607e+02 -1.45058e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49965e+04 -9.00618e+04 6.20014e+05 2.94373e+02 1.98490e+02 Constr. rmsd 2.97221e-06 DD step 18554999 vol min/aver 0.377 load imb.: force 20.0% pme mesh/force 1.019 Step Time 18555000 37110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46525e+03 2.44861e+04 1.78795e+04 1.81287e+02 3.34081e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58311e+04 -2.03065e+03 -2.59633e+05 6.32816e+02 -1.44847e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52678e+04 -8.95795e+04 6.19969e+05 2.95825e+02 -1.02299e+02 Constr. rmsd 3.02615e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18555999 vol min/aver 0.336! load imb.: force 20.1% pme mesh/force 1.024 Step Time 18556000 37112.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49664e+03 2.41603e+04 1.80163e+04 1.93855e+02 3.43074e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59145e+04 -2.03391e+03 -2.58993e+05 6.21710e+02 -1.44192e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56273e+04 -8.85652e+04 6.19966e+05 2.97749e+02 -2.11547e+02 Constr. rmsd 3.10182e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18556999 vol min/aver 0.367! load imb.: force 19.1% pme mesh/force 1.036 Step Time 18557000 37114.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54750e+03 2.44940e+04 1.80087e+04 1.82453e+02 3.54204e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60137e+04 -2.40813e+03 -2.59231e+05 6.22735e+02 -1.44228e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49378e+04 -8.92905e+04 6.20118e+05 2.94059e+02 -6.56080e+01 Constr. rmsd 2.85471e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18557999 vol min/aver 0.360! load imb.: force 19.2% pme mesh/force 1.026 Step Time 18558000 37116.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58219e+03 2.44678e+04 1.77493e+04 1.77469e+02 3.49591e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59077e+04 -2.25800e+03 -2.58746e+05 6.06328e+02 -1.44017e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56604e+04 -8.83567e+04 6.20102e+05 2.97926e+02 -1.90753e+02 Constr. rmsd 2.98755e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18558999 vol min/aver 0.346! load imb.: force 25.6% pme mesh/force 0.989 Step Time 18559000 37118.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41650e+03 2.44874e+04 1.76063e+04 1.94890e+02 3.39922e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59452e+04 -2.05963e+03 -2.59242e+05 6.31301e+02 -1.44621e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56053e+04 -8.90158e+04 6.20207e+05 2.97631e+02 4.01959e+02 Constr. rmsd 3.04533e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18559999 vol min/aver 0.370! load imb.: force 15.2% pme mesh/force 1.036 Step Time 18560000 37120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42003e+03 2.43163e+04 1.81191e+04 1.77043e+02 3.59311e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59435e+04 -3.03511e+03 -2.58253e+05 6.41823e+02 -1.44077e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48261e+04 -8.92511e+04 6.20150e+05 2.93461e+02 -3.24440e+02 Constr. rmsd 3.06763e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18560999 vol min/aver 0.341! load imb.: force 17.0% pme mesh/force 1.048 Step Time 18561000 37122.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44102e+03 2.40141e+04 1.79251e+04 1.79914e+02 3.53855e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62788e+04 -2.31996e+03 -2.59104e+05 6.10431e+02 -1.44436e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55360e+04 -8.89005e+04 6.20225e+05 2.97261e+02 -2.42280e+02 Constr. rmsd 3.01325e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18561999 vol min/aver 0.377! load imb.: force 17.4% pme mesh/force 1.006 Step Time 18562000 37124.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52441e+03 2.39042e+04 1.78850e+04 2.01151e+02 3.51349e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61407e+04 -2.28727e+03 -2.59136e+05 6.06990e+02 -1.44647e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53854e+04 -8.92620e+04 6.20197e+05 2.96455e+02 -2.69100e+02 Constr. rmsd 3.00990e-06 DD step 18562999 vol min/aver 0.370 load imb.: force 19.2% pme mesh/force 1.036 Step Time 18563000 37126.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47299e+03 2.43934e+04 1.78177e+04 2.02827e+02 3.51780e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59199e+04 -2.52536e+03 -2.58460e+05 6.00718e+02 -1.44060e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53394e+04 -8.87205e+04 6.20213e+05 2.96208e+02 1.28333e+02 Constr. rmsd 2.94148e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18563999 vol min/aver 0.355! load imb.: force 13.3% pme mesh/force 1.093 Step Time 18564000 37128.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53915e+03 2.45632e+04 1.78038e+04 1.98163e+02 3.40272e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59596e+04 -1.95950e+03 -2.59002e+05 6.31266e+02 -1.43864e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53650e+04 -8.84988e+04 6.20328e+05 2.96346e+02 4.51238e+02 Constr. rmsd 2.97944e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18564999 vol min/aver 0.368! load imb.: force 16.4% pme mesh/force 1.041 Step Time 18565000 37130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53487e+03 2.44216e+04 1.79455e+04 1.75468e+02 3.36644e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60542e+04 -2.99738e+03 -2.57926e+05 6.24779e+02 -1.43800e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52636e+04 -8.85364e+04 6.20314e+05 2.95802e+02 -3.75487e+02 Constr. rmsd 3.10906e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 18565999 vol min/aver 0.375! load imb.: force 12.2% pme mesh/force 1.055 Step Time 18566000 37132.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40357e+03 2.41210e+04 1.79093e+04 1.57434e+02 3.38552e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60540e+04 -2.71471e+03 -2.58036e+05 6.14991e+02 -1.44105e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50925e+04 -8.90127e+04 6.20212e+05 2.94887e+02 -4.78041e+02 Constr. rmsd 3.09907e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 18566999 vol min/aver 0.365! load imb.: force 19.2% pme mesh/force 1.045 Step Time 18567000 37134.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48527e+03 2.43067e+04 1.79836e+04 1.89539e+02 3.48478e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62118e+04 -2.69287e+03 -2.58261e+05 6.03991e+02 -1.43688e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50801e+04 -8.86079e+04 6.20316e+05 2.94820e+02 -1.50681e+02 Constr. rmsd 3.04318e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 18567999 vol min/aver 0.352! load imb.: force 16.5% pme mesh/force 1.050 Step Time 18568000 37136.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48591e+03 2.44936e+04 1.78298e+04 2.15964e+02 3.32549e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61279e+04 -2.92693e+03 -2.57758e+05 6.51286e+02 -1.43555e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56170e+04 -8.79381e+04 6.20436e+05 2.97694e+02 -1.93589e+02 Constr. rmsd 2.95918e-06 DD step 18568999 vol min/aver 0.287 load imb.: force 11.9% pme mesh/force 1.106 Step Time 18569000 37138.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69063e+03 2.44686e+04 1.78943e+04 1.69248e+02 3.47770e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63059e+04 -2.38916e+03 -2.58788e+05 6.36200e+02 -1.43535e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54177e+04 -8.81173e+04 6.20583e+05 2.96627e+02 1.00954e+01 Constr. rmsd 2.97608e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 18569999 vol min/aver 0.382! load imb.: force 20.0% pme mesh/force 0.997 Step Time 18570000 37140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45201e+03 2.42947e+04 1.79445e+04 1.87000e+02 3.47028e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63423e+04 -2.09084e+03 -2.58943e+05 5.98311e+02 -1.43744e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52675e+04 -8.84770e+04 6.20578e+05 2.95823e+02 4.34102e+02 Constr. rmsd 2.99971e-06 DD step 18570999 vol min/aver 0.354 load imb.: force 17.8% pme mesh/force 1.067 Step Time 18571000 37142.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39119e+03 2.41607e+04 1.79873e+04 1.66658e+02 3.41249e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63051e+04 -2.40085e+03 -2.59114e+05 6.72290e+02 -1.44419e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50739e+04 -8.93449e+04 6.20538e+05 2.94787e+02 -4.88976e+01 Constr. rmsd 2.90650e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18571999 vol min/aver 0.339! load imb.: force 18.4% pme mesh/force 1.100 Step Time 18572000 37144.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51943e+03 2.45508e+04 1.78803e+04 2.04538e+02 3.28444e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60835e+04 -3.01389e+03 -2.58782e+05 6.34616e+02 -1.44638e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62071e+04 -8.84309e+04 6.20829e+05 3.00853e+02 -3.49403e+02 Constr. rmsd 3.05660e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18572999 vol min/aver 0.337! load imb.: force 17.4% pme mesh/force 1.071 Step Time 18573000 37146.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60060e+03 2.44482e+04 1.79594e+04 2.37971e+02 3.37430e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58735e+04 -2.42050e+03 -2.58328e+05 6.67689e+02 -1.43587e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61571e+04 -8.74294e+04 6.20735e+05 3.00585e+02 -1.67203e+02 Constr. rmsd 3.19441e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18573999 vol min/aver 0.336! load imb.: force 28.2% pme mesh/force 0.999 Step Time 18574000 37148.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52290e+03 2.47600e+04 1.80726e+04 2.17604e+02 3.47848e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61524e+04 -2.40924e+03 -2.58660e+05 6.34084e+02 -1.43231e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53813e+04 -8.78494e+04 6.20684e+05 2.96433e+02 2.35067e+01 Constr. rmsd 3.05202e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18574999 vol min/aver 0.385! load imb.: force 19.0% pme mesh/force 1.023 Step Time 18575000 37150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63937e+03 2.45257e+04 1.78411e+04 2.18562e+02 3.46980e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61300e+04 -2.39350e+03 -2.59086e+05 6.39638e+02 -1.44015e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48189e+04 -8.91964e+04 6.20712e+05 2.93422e+02 4.75536e+01 Constr. rmsd 3.02286e-06 DD step 18575999 vol min/aver 0.349 load imb.: force 19.8% pme mesh/force 1.005 Step Time 18576000 37152.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65311e+03 2.42310e+04 1.78237e+04 1.80966e+02 3.41685e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60039e+04 -2.24066e+03 -2.58683e+05 6.10272e+02 -1.44004e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52832e+04 -8.87204e+04 6.20734e+05 2.95907e+02 -9.23260e+01 Constr. rmsd 2.96588e-06 DD step 18576999 vol min/aver 0.357 load imb.: force 12.2% pme mesh/force 1.073 Step Time 18577000 37154.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45215e+03 2.42328e+04 1.80568e+04 2.08937e+02 3.39039e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57525e+04 -2.05534e+03 -2.59290e+05 6.04073e+02 -1.44648e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52618e+04 -8.93861e+04 6.20865e+05 2.95793e+02 1.89176e+02 Constr. rmsd 3.12168e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18577999 vol min/aver 0.349! load imb.: force 8.8% pme mesh/force 1.092 Step Time 18578000 37156.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59669e+03 2.42038e+04 1.79350e+04 1.98798e+02 3.48006e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60538e+04 -1.89094e+03 -2.58570e+05 6.15773e+02 -1.43377e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51972e+04 -8.81795e+04 6.20924e+05 2.95447e+02 4.65481e+02 Constr. rmsd 3.04189e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18578999 vol min/aver 0.322! load imb.: force 22.1% pme mesh/force 0.972 Step Time 18579000 37158.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53513e+03 2.43287e+04 1.79084e+04 1.97219e+02 3.46660e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60629e+04 -2.34332e+03 -2.58724e+05 6.35100e+02 -1.43934e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56559e+04 -8.82778e+04 6.20979e+05 2.97903e+02 2.77561e+01 Constr. rmsd 3.05709e-06 DD step 18579999 vol min/aver 0.360 load imb.: force 13.4% pme mesh/force 1.119 Step Time 18580000 37160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57267e+03 2.47603e+04 1.78858e+04 1.79715e+02 3.42791e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59290e+04 -2.91019e+03 -2.58048e+05 6.80306e+02 -1.43522e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62193e+04 -8.73030e+04 6.21087e+05 3.00918e+02 -2.36717e+02 Constr. rmsd 2.91262e-06 DD step 18580999 vol min/aver 0.372 load imb.: force 9.3% pme mesh/force 1.136 Step Time 18581000 37162.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37988e+03 2.42032e+04 1.78823e+04 1.81585e+02 3.50718e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61873e+04 -2.23489e+03 -2.59009e+05 6.04084e+02 -1.44298e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58507e+04 -8.84477e+04 6.21156e+05 2.98945e+02 4.13273e+02 Constr. rmsd 3.16466e-06 DD step 18581999 vol min/aver 0.358 load imb.: force 13.5% pme mesh/force 1.062 Step Time 18582000 37164.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47282e+03 2.41541e+04 1.78948e+04 1.76214e+02 3.38267e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61867e+04 -2.01014e+03 -2.59452e+05 6.21052e+02 -1.44574e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50231e+04 -8.95508e+04 6.21173e+05 2.94515e+02 3.76185e+02 Constr. rmsd 3.01089e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18582999 vol min/aver 0.345! load imb.: force 19.0% pme mesh/force 1.014 Step Time 18583000 37166.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66127e+03 2.40621e+04 1.78656e+04 1.80935e+02 3.36788e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60204e+04 -1.87396e+03 -2.59665e+05 6.18910e+02 -1.44761e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50336e+04 -8.97279e+04 6.21179e+05 2.94571e+02 3.29956e+02 Constr. rmsd 2.98970e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18583999 vol min/aver 0.323! load imb.: force 20.5% pme mesh/force 1.065 Step Time 18584000 37168.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65890e+03 2.42105e+04 1.77341e+04 1.81728e+02 3.53164e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63024e+04 -2.42267e+03 -2.58606e+05 6.31480e+02 -1.43778e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55891e+04 -8.81891e+04 6.21035e+05 2.97545e+02 -3.44281e+02 Constr. rmsd 3.07003e-06 DD step 18584999 vol min/aver 0.360 load imb.: force 12.8% pme mesh/force 1.060 Step Time 18585000 37170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38091e+03 2.40792e+04 1.76928e+04 1.56809e+02 3.44803e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63417e+04 -2.11040e+03 -2.58916e+05 6.51121e+02 -1.44275e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49280e+04 -8.93473e+04 6.21075e+05 2.94006e+02 -2.07002e+02 Constr. rmsd 2.92469e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18585999 vol min/aver 0.388! load imb.: force 20.2% pme mesh/force 0.991 Step Time 18586000 37172.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48209e+03 2.44105e+04 1.77054e+04 1.82049e+02 3.33464e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61066e+04 -2.63830e+03 -2.58418e+05 6.65151e+02 -1.44170e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50260e+04 -8.91438e+04 6.21235e+05 2.94531e+02 -2.62772e+02 Constr. rmsd 3.02639e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 18586999 vol min/aver 0.372! load imb.: force 20.7% pme mesh/force 0.986 Step Time 18587000 37174.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48168e+03 2.46621e+04 1.77767e+04 2.04347e+02 3.35783e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59719e+04 -2.38940e+03 -2.59091e+05 6.49153e+02 -1.44376e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47223e+04 -8.96541e+04 6.21302e+05 2.92905e+02 -2.63083e+02 Constr. rmsd 3.07000e-06 DD step 18587999 vol min/aver 0.368 load imb.: force 13.5% pme mesh/force 1.088 Step Time 18588000 37176.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43384e+03 2.42925e+04 1.79985e+04 1.74976e+02 3.43912e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62696e+04 -2.11957e+03 -2.58898e+05 6.41970e+02 -1.43767e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60693e+04 -8.76979e+04 6.21273e+05 3.00115e+02 3.54389e+02 Constr. rmsd 3.19620e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18588999 vol min/aver 0.334! load imb.: force 16.0% pme mesh/force 1.048 Step Time 18589000 37178.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35842e+03 2.42285e+04 1.77640e+04 1.95450e+02 3.41371e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61323e+04 -2.17533e+03 -2.59188e+05 6.16382e+02 -1.44655e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56331e+04 -8.90215e+04 6.21205e+05 2.97780e+02 2.35818e+02 Constr. rmsd 3.16020e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18589999 vol min/aver 0.363! load imb.: force 18.2% pme mesh/force 1.021 Step Time 18590000 37180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58388e+03 2.41671e+04 1.78381e+04 1.73771e+02 3.38582e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62177e+04 -2.91746e+03 -2.58284e+05 6.29616e+02 -1.44205e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59837e+04 -8.82216e+04 6.21246e+05 2.99657e+02 -3.11704e+02 Constr. rmsd 3.03752e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 18590999 vol min/aver 0.350! load imb.: force 17.1% pme mesh/force 0.944 Step Time 18591000 37182.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42131e+03 2.43666e+04 1.78380e+04 2.12137e+02 3.39746e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60515e+04 -2.20930e+03 -2.58915e+05 6.04341e+02 -1.44233e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50058e+04 -8.92272e+04 6.21377e+05 2.94423e+02 -8.52463e+01 Constr. rmsd 3.00752e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18591999 vol min/aver 0.377! load imb.: force 13.6% pme mesh/force 1.059 Step Time 18592000 37184.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52195e+03 2.44698e+04 1.77235e+04 2.09075e+02 3.36062e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60928e+04 -2.18787e+03 -2.59199e+05 6.53489e+02 -1.44356e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56564e+04 -8.86994e+04 6.21487e+05 2.97905e+02 2.65816e+01 Constr. rmsd 2.99146e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18592999 vol min/aver 0.351! load imb.: force 20.2% pme mesh/force 1.015 Step Time 18593000 37186.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37793e+03 2.44522e+04 1.77617e+04 1.98888e+02 3.32501e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62218e+04 -2.23797e+03 -2.59078e+05 6.24268e+02 -1.44354e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54839e+04 -8.88702e+04 6.21434e+05 2.96982e+02 1.68743e+02 Constr. rmsd 3.06444e-06 DD step 18593999 vol min/aver 0.374 load imb.: force 18.2% pme mesh/force 1.035 Step Time 18594000 37188.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59675e+03 2.40292e+04 1.78893e+04 2.18554e+02 3.38592e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60966e+04 -2.13622e+03 -2.59108e+05 6.09017e+02 -1.44419e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57434e+04 -8.86760e+04 6.21548e+05 2.98371e+02 5.13314e+01 Constr. rmsd 2.94498e-06 DD step 18594999 vol min/aver 0.358 load imb.: force 14.0% pme mesh/force 1.058 Step Time 18595000 37190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37642e+03 2.45695e+04 1.80347e+04 1.70368e+02 3.51458e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62125e+04 -2.15335e+03 -2.59294e+05 6.26975e+02 -1.43943e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54568e+04 -8.84858e+04 6.21653e+05 2.96837e+02 8.67265e+02 Constr. rmsd 2.96873e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18595999 vol min/aver 0.359! load imb.: force 17.7% pme mesh/force 1.076 Step Time 18596000 37192.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49760e+03 2.47423e+04 1.79198e+04 1.91104e+02 3.49224e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63735e+04 -2.92143e+03 -2.58005e+05 6.32164e+02 -1.43078e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57608e+04 -8.73174e+04 6.21683e+05 2.98464e+02 -9.99679e+01 Constr. rmsd 2.97448e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18596999 vol min/aver 0.364! load imb.: force 12.9% pme mesh/force 1.075 Step Time 18597000 37194.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67650e+03 2.42035e+04 1.81738e+04 1.67015e+02 3.49050e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60575e+04 -2.14434e+03 -2.59430e+05 6.06778e+02 -1.44199e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58580e+04 -8.83410e+04 6.21593e+05 2.98984e+02 3.43204e+02 Constr. rmsd 3.10463e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18597999 vol min/aver 0.381! load imb.: force 14.4% pme mesh/force 1.044 Step Time 18598000 37196.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68952e+03 2.42029e+04 1.80093e+04 2.15444e+02 3.48335e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61754e+04 -2.86401e+03 -2.58964e+05 6.08310e+02 -1.44443e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56845e+04 -8.87588e+04 6.21729e+05 2.98056e+02 -3.64354e+02 Constr. rmsd 2.98389e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18598999 vol min/aver 0.348! load imb.: force 15.0% pme mesh/force 1.148 Step Time 18599000 37198.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49385e+03 2.48986e+04 1.79680e+04 1.65228e+02 3.46700e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63099e+04 -2.05385e+03 -2.59937e+05 5.85800e+02 -1.44102e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53501e+04 -8.87522e+04 6.21854e+05 2.96266e+02 -1.63730e+02 Constr. rmsd 2.97084e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18599999 vol min/aver 0.363! load imb.: force 16.1% pme mesh/force 1.066 Step Time 18600000 37200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22638e+03 2.45059e+04 1.80996e+04 1.86646e+02 3.57503e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64314e+04 -2.10851e+03 -2.59476e+05 6.08604e+02 -1.43950e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54392e+04 -8.85113e+04 6.21749e+05 2.96742e+02 6.78341e+02 Constr. rmsd 2.92712e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18600999 vol min/aver 0.361! load imb.: force 14.4% pme mesh/force 1.144 Step Time 18601000 37202.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42722e+03 2.42244e+04 1.80279e+04 1.54841e+02 3.39684e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62259e+04 -2.03969e+03 -2.59300e+05 6.52041e+02 -1.44231e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53502e+04 -8.88804e+04 6.21693e+05 2.96266e+02 2.39450e+02 Constr. rmsd 2.99102e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18601999 vol min/aver 0.353! load imb.: force 16.2% pme mesh/force 1.086 Step Time 18602000 37204.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66563e+03 2.41217e+04 1.80182e+04 1.95606e+02 3.53135e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62171e+04 -2.06899e+03 -2.58980e+05 6.07056e+02 -1.43693e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47120e+04 -8.89807e+04 6.21750e+05 2.92850e+02 -3.34420e+01 Constr. rmsd 2.98984e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18602999 vol min/aver 0.336! load imb.: force 11.7% pme mesh/force 1.116 Step Time 18603000 37206.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38450e+03 2.44288e+04 1.80408e+04 2.01914e+02 3.49702e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63328e+04 -2.01510e+03 -2.59507e+05 6.57682e+02 -1.43979e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49491e+04 -8.90298e+04 6.21916e+05 2.94119e+02 1.16673e+02 Constr. rmsd 3.02719e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18603999 vol min/aver 0.301! load imb.: force 26.4% pme mesh/force 0.997 Step Time 18604000 37208.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33990e+03 2.46103e+04 1.77618e+04 1.65546e+02 3.54166e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64060e+04 -2.12066e+03 -2.59096e+05 5.93448e+02 -1.43798e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50989e+04 -8.86988e+04 6.21848e+05 2.94921e+02 6.04135e+02 Constr. rmsd 2.95569e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18604999 vol min/aver 0.350! load imb.: force 17.5% pme mesh/force 1.052 Step Time 18605000 37210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61243e+03 2.47648e+04 1.79890e+04 1.79634e+02 3.40621e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56811e+04 -2.74871e+03 -2.58052e+05 6.14086e+02 -1.43553e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62852e+04 -8.72680e+04 6.21919e+05 3.01271e+02 -3.93433e+02 Constr. rmsd 3.11562e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18605999 vol min/aver 0.347! load imb.: force 23.2% pme mesh/force 0.998 Step Time 18606000 37212.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67458e+03 2.41732e+04 1.79183e+04 1.80135e+02 3.45761e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58772e+04 -2.79249e+03 -2.58099e+05 6.43597e+02 -1.43967e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54093e+04 -8.85578e+04 6.22031e+05 2.96583e+02 -1.79775e+02 Constr. rmsd 3.01885e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18606999 vol min/aver 0.289! load imb.: force 22.9% pme mesh/force 1.036 Step Time 18607000 37214.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40184e+03 2.50937e+04 1.78159e+04 1.94749e+02 3.44008e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57711e+04 -2.61973e+03 -2.57474e+05 6.60139e+02 -1.42716e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54929e+04 -8.72235e+04 6.22046e+05 2.97030e+02 3.77853e+02 Constr. rmsd 3.15089e-06 DD step 18607999 vol min/aver 0.304 load imb.: force 17.2% pme mesh/force 1.096 Step Time 18608000 37216.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41240e+03 2.45700e+04 1.77050e+04 1.87652e+02 3.43615e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59630e+04 -2.71154e+03 -2.57397e+05 6.77297e+02 -1.43157e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57886e+04 -8.73680e+04 6.21981e+05 2.98613e+02 -5.14895e+01 Constr. rmsd 2.98834e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18608999 vol min/aver 0.377! load imb.: force 17.0% pme mesh/force 1.057 Step Time 18609000 37218.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36803e+03 2.43454e+04 1.80875e+04 1.65647e+02 3.49735e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58875e+04 -3.01712e+03 -2.58070e+05 6.73772e+02 -1.44062e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61197e+04 -8.79421e+04 6.21999e+05 3.00385e+02 2.66243e+02 Constr. rmsd 2.93389e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18609999 vol min/aver 0.350! load imb.: force 16.3% pme mesh/force 1.063 Step Time 18610000 37220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48362e+03 2.42816e+04 1.79021e+04 2.11027e+02 3.36743e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57557e+04 -2.22782e+03 -2.58872e+05 6.20197e+02 -1.44478e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52504e+04 -8.92276e+04 6.22114e+05 2.95732e+02 1.64142e+02 Constr. rmsd 3.08727e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18610999 vol min/aver 0.340! load imb.: force 24.4% pme mesh/force 1.004 Step Time 18611000 37222.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41889e+03 2.43553e+04 1.78300e+04 1.96558e+02 3.40287e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59079e+04 -2.45854e+03 -2.58804e+05 6.29668e+02 -1.44521e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48765e+04 -8.96446e+04 6.22185e+05 2.93730e+02 3.20463e+01 Constr. rmsd 2.96762e-06 DD step 18611999 vol min/aver 0.338 load imb.: force 18.6% pme mesh/force 1.041 Step Time 18612000 37224.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38256e+03 2.41642e+04 1.79565e+04 1.93527e+02 3.38545e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57895e+04 -3.05878e+03 -2.57489e+05 6.16312e+02 -1.44059e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47318e+04 -8.93275e+04 6.22036e+05 2.92956e+02 -4.04565e+02 Constr. rmsd 2.88050e-06 DD load balancing is limited by minimum cell size in dimension X Z DD step 18612999 vol min/aver 0.377! load imb.: force 19.7% pme mesh/force 1.021 Step Time 18613000 37226.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52312e+03 2.46077e+04 1.78875e+04 2.19623e+02 3.37540e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58306e+04 -2.79371e+03 -2.58362e+05 6.49330e+02 -1.44062e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53504e+04 -8.87121e+04 6.22190e+05 2.96267e+02 -1.87748e+02 Constr. rmsd 3.04525e-06 DD step 18613999 vol min/aver 0.367 load imb.: force 16.7% pme mesh/force 1.063 Step Time 18614000 37228.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33386e+03 2.45445e+04 1.79795e+04 1.96423e+02 3.45452e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61315e+04 -2.31403e+03 -2.58589e+05 6.17822e+02 -1.43645e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57902e+04 -8.78549e+04 6.22189e+05 2.98621e+02 3.08870e+02 Constr. rmsd 3.03178e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18614999 vol min/aver 0.349! load imb.: force 14.4% pme mesh/force 1.063 Step Time 18615000 37230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24812e+03 2.42505e+04 1.78343e+04 1.82427e+02 3.44506e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59389e+04 -1.64726e+03 -2.59972e+05 6.17354e+02 -1.45103e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52018e+04 -8.99008e+04 6.22349e+05 2.95472e+02 7.57605e+02 Constr. rmsd 2.87984e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18615999 vol min/aver 0.376! load imb.: force 13.1% pme mesh/force 1.083 Step Time 18616000 37232.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45291e+03 2.42668e+04 1.79444e+04 2.09923e+02 3.43960e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58455e+04 -2.51744e+03 -2.58931e+05 6.31491e+02 -1.44658e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47684e+04 -8.98898e+04 6.22419e+05 2.93152e+02 1.99665e+02 Constr. rmsd 2.97894e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 18616999 vol min/aver 0.358! load imb.: force 19.4% pme mesh/force 1.024 Step Time 18617000 37234.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60001e+03 2.42890e+04 1.79790e+04 1.75797e+02 3.57643e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58330e+04 -1.75921e+03 -2.60104e+05 6.50093e+02 -1.44760e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56559e+04 -8.91036e+04 6.22546e+05 2.97903e+02 4.36374e+02 Constr. rmsd 3.07090e-06 DD step 18617999 vol min/aver 0.347 load imb.: force 22.7% pme mesh/force 1.024 Step Time 18618000 37236.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51948e+03 2.42581e+04 1.80041e+04 1.95399e+02 3.41799e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57749e+04 -2.15120e+03 -2.59617e+05 6.27258e+02 -1.44971e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50340e+04 -8.99366e+04 6.22510e+05 2.94574e+02 -3.52610e+01 Constr. rmsd 2.99973e-06 DD step 18618999 vol min/aver 0.354 load imb.: force 15.6% pme mesh/force 0.980 Step Time 18619000 37238.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51135e+03 2.41519e+04 1.79416e+04 2.17250e+02 3.47017e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60932e+04 -2.20201e+03 -2.58972e+05 6.15068e+02 -1.44173e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54131e+04 -8.87601e+04 6.22425e+05 2.96603e+02 1.18134e+02 Constr. rmsd 3.03717e-06 DD step 18619999 vol min/aver 0.293 load imb.: force 23.3% pme mesh/force 1.009 Step Time 18620000 37240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50778e+03 2.38793e+04 1.78613e+04 2.12427e+02 3.42206e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60122e+04 -2.22917e+03 -2.59556e+05 6.62307e+02 -1.45228e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51042e+04 -9.01239e+04 6.22530e+05 2.94949e+02 -2.78092e+02 Constr. rmsd 2.88492e-06 DD step 18620999 vol min/aver 0.344 load imb.: force 13.7% pme mesh/force 1.076 Step Time 18621000 37242.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44336e+03 2.42900e+04 1.78299e+04 2.01185e+02 3.45676e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60042e+04 -2.66969e+03 -2.58362e+05 6.21985e+02 -1.44184e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47584e+04 -8.94255e+04 6.22612e+05 2.93098e+02 3.44091e+01 Constr. rmsd 2.96882e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18621999 vol min/aver 0.352! load imb.: force 25.9% pme mesh/force 1.013 Step Time 18622000 37244.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45883e+03 2.44106e+04 1.78632e+04 1.72982e+02 3.44686e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57796e+04 -2.53530e+03 -2.58843e+05 5.89640e+02 -1.44657e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56887e+04 -8.89679e+04 6.22560e+05 2.98078e+02 -3.12614e+01 Constr. rmsd 3.04600e-06 DD step 18622999 vol min/aver 0.350 load imb.: force 10.0% pme mesh/force 1.068 Step Time 18623000 37246.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49159e+03 2.41031e+04 1.78178e+04 1.88549e+02 3.34192e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60244e+04 -1.88568e+03 -2.59218e+05 6.21947e+02 -1.44515e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51205e+04 -8.93942e+04 6.22506e+05 2.95037e+02 -2.63161e+02 Constr. rmsd 2.93965e-06 DD step 18623999 vol min/aver 0.380 load imb.: force 23.9% pme mesh/force 0.941 Step Time 18624000 37248.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36654e+03 2.41903e+04 1.79935e+04 1.61966e+02 3.53667e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60250e+04 -2.15129e+03 -2.59604e+05 6.47133e+02 -1.44834e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48644e+04 -8.99696e+04 6.22646e+05 2.93666e+02 -1.06245e+02 Constr. rmsd 2.98911e-06 DD step 18624999 vol min/aver 0.352 load imb.: force 17.2% pme mesh/force 1.025 Step Time 18625000 37250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37959e+03 2.42350e+04 1.78596e+04 2.33477e+02 3.41015e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60391e+04 -2.70686e+03 -2.58563e+05 6.23280e+02 -1.44490e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56825e+04 -8.88071e+04 6.22575e+05 2.98045e+02 7.21735e+00 Constr. rmsd 2.90417e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18625999 vol min/aver 0.358! load imb.: force 13.4% pme mesh/force 1.094 Step Time 18626000 37252.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41705e+03 2.42984e+04 1.78724e+04 2.33094e+02 3.50069e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61163e+04 -2.82247e+03 -2.57981e+05 6.63415e+02 -1.43702e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51696e+04 -8.85327e+04 6.22512e+05 2.95300e+02 6.03121e+01 Constr. rmsd 2.92407e-06 DD step 18626999 vol min/aver 0.377 load imb.: force 19.4% pme mesh/force 1.026 Step Time 18627000 37254.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50425e+03 2.38304e+04 1.80168e+04 2.07923e+02 3.51142e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60203e+04 -2.20418e+03 -2.58717e+05 6.44813e+02 -1.44185e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52050e+04 -8.89805e+04 6.22733e+05 2.95489e+02 4.04142e+00 Constr. rmsd 3.12573e-06 DD step 18627999 vol min/aver 0.375 load imb.: force 17.2% pme mesh/force 1.040 Step Time 18628000 37256.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47946e+03 2.45893e+04 1.79331e+04 2.08996e+02 3.53796e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60146e+04 -2.18892e+03 -2.59287e+05 6.31249e+02 -1.44081e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58569e+04 -8.82241e+04 6.22856e+05 2.98978e+02 4.11729e+02 Constr. rmsd 2.94603e-06 DD step 18628999 vol min/aver 0.355 load imb.: force 12.4% pme mesh/force 1.051 Step Time 18629000 37258.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52024e+03 2.42780e+04 1.79609e+04 1.91949e+02 3.47838e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60264e+04 -1.98430e+03 -2.59350e+05 6.31765e+02 -1.44247e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52745e+04 -8.89724e+04 6.22897e+05 2.95861e+02 4.39648e+01 Constr. rmsd 2.90437e-06 DD step 18629999 vol min/aver 0.327 load imb.: force 22.6% pme mesh/force 0.991 Step Time 18630000 37260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72375e+03 2.43591e+04 1.77342e+04 1.74208e+02 3.35353e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59411e+04 -2.45112e+03 -2.58697e+05 6.20618e+02 -1.44241e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56340e+04 -8.86074e+04 6.22947e+05 2.97785e+02 1.81257e+02 Constr. rmsd 3.00264e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18630999 vol min/aver 0.344! load imb.: force 23.8% pme mesh/force 0.995 Step Time 18631000 37262.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36606e+03 2.43625e+04 1.77512e+04 1.87223e+02 3.32659e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59316e+04 -1.70786e+03 -2.59270e+05 6.46424e+02 -1.44406e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51978e+04 -8.92080e+04 6.22941e+05 2.95450e+02 1.06395e+01 Constr. rmsd 3.03772e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 18631999 vol min/aver 0.332! load imb.: force 23.5% pme mesh/force 0.983 Step Time 18632000 37264.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51809e+03 2.44049e+04 1.77997e+04 1.86031e+02 3.59709e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59729e+04 -2.22431e+03 -2.58820e+05 6.27458e+02 -1.43938e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53216e+04 -8.86169e+04 6.23024e+05 2.96113e+02 4.94203e+02 Constr. rmsd 2.97412e-06 DD step 18632999 vol min/aver 0.339 load imb.: force 14.5% pme mesh/force 1.093 Step Time 18633000 37266.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46821e+03 2.43734e+04 1.79363e+04 2.05331e+02 3.47407e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61096e+04 -2.34401e+03 -2.58710e+05 5.54577e+02 -1.43933e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51714e+04 -8.87613e+04 6.23073e+05 2.95309e+02 6.00734e+02 Constr. rmsd 3.14583e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18633999 vol min/aver 0.351! load imb.: force 12.7% pme mesh/force 1.101 Step Time 18634000 37268.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45145e+03 2.46067e+04 1.78184e+04 2.05732e+02 3.46959e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60935e+04 -2.52536e+03 -2.58879e+05 6.26625e+02 -1.44133e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.65179e+04 -8.76147e+04 6.22916e+05 3.02516e+02 1.39637e+02 Constr. rmsd 3.25985e-06 DD step 18634999 vol min/aver 0.349 load imb.: force 17.5% pme mesh/force 1.086 Step Time 18635000 37270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54872e+03 2.46756e+04 1.80392e+04 1.79673e+02 3.44463e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62945e+04 -3.42207e+03 -2.57918e+05 6.92794e+02 -1.43465e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62575e+04 -8.72071e+04 6.23058e+05 3.01123e+02 -5.30273e+02 Constr. rmsd 3.25490e-06 DD step 18635999 vol min/aver 0.389 load imb.: force 17.3% pme mesh/force 1.051 Step Time 18636000 37272.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46676e+03 2.44493e+04 1.79116e+04 2.02626e+02 3.50491e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61226e+04 -2.01476e+03 -2.59669e+05 6.16352e+02 -1.44410e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54909e+04 -8.89187e+04 6.23214e+05 2.97019e+02 2.79750e+02 Constr. rmsd 3.02457e-06 DD step 18636999 vol min/aver 0.366 load imb.: force 15.1% pme mesh/force 1.067 Step Time 18637000 37274.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55759e+03 2.44297e+04 1.79791e+04 1.69906e+02 3.37398e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57977e+04 -2.46275e+03 -2.58766e+05 6.49879e+02 -1.44271e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47296e+04 -8.95412e+04 6.23320e+05 2.92944e+02 2.80446e+02 Constr. rmsd 2.93438e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18637999 vol min/aver 0.349! load imb.: force 11.0% pme mesh/force 1.121 Step Time 18638000 37276.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36526e+03 2.40354e+04 1.78314e+04 1.90750e+02 3.49329e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60606e+04 -2.66629e+03 -2.58667e+05 6.18526e+02 -1.44738e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49631e+04 -8.97750e+04 6.23282e+05 2.94194e+02 7.80279e+00 Constr. rmsd 3.14901e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18638999 vol min/aver 0.343! load imb.: force 9.5% pme mesh/force 1.080 Step Time 18639000 37278.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36359e+03 2.42991e+04 1.77224e+04 1.70369e+02 3.39446e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61319e+04 -2.47796e+03 -2.59224e+05 5.88611e+02 -1.45032e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50444e+04 -8.99871e+04 6.23457e+05 2.94629e+02 5.48928e+02 Constr. rmsd 3.04778e-06 DD step 18639999 vol min/aver 0.330 load imb.: force 10.5% pme mesh/force 1.112 Step Time 18640000 37280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44293e+03 2.38673e+04 1.76629e+04 1.87040e+02 3.54009e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61214e+04 -1.85812e+03 -2.60093e+05 6.53033e+02 -1.45476e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52461e+04 -9.02302e+04 6.23424e+05 2.95709e+02 3.99718e+02 Constr. rmsd 3.13122e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18640999 vol min/aver 0.361! load imb.: force 17.3% pme mesh/force 1.019 Step Time 18641000 37282.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40764e+03 2.50278e+04 1.78805e+04 2.05199e+02 3.48190e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60133e+04 -2.51682e+03 -2.59147e+05 6.11522e+02 -1.44036e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58195e+04 -8.82166e+04 6.23606e+05 2.98778e+02 5.68162e+01 Constr. rmsd 3.02342e-06 DD step 18641999 vol min/aver 0.349 load imb.: force 13.8% pme mesh/force 1.076 Step Time 18642000 37284.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56700e+03 2.45520e+04 1.77552e+04 1.91108e+02 3.53174e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60280e+04 -1.79417e+03 -2.59681e+05 6.46476e+02 -1.44204e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59917e+04 -8.82123e+04 6.23442e+05 2.99700e+02 1.87450e+02 Constr. rmsd 3.07677e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18642999 vol min/aver 0.352! load imb.: force 17.4% pme mesh/force 1.033 Step Time 18643000 37286.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54552e+03 2.42668e+04 1.76128e+04 1.72984e+02 3.47404e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61105e+04 -2.68350e+03 -2.58037e+05 6.78145e+02 -1.43859e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52572e+04 -8.86020e+04 6.23414e+05 2.95768e+02 1.05550e+02 Constr. rmsd 2.82967e-06 DD step 18643999 vol min/aver 0.321 load imb.: force 17.6% pme mesh/force 1.026 Step Time 18644000 37288.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55702e+03 2.44175e+04 1.79254e+04 1.99378e+02 3.43927e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59547e+04 -2.09604e+03 -2.59346e+05 6.16901e+02 -1.44332e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57760e+04 -8.85561e+04 6.23554e+05 2.98545e+02 -3.88903e+02 Constr. rmsd 2.99032e-06 DD step 18644999 vol min/aver 0.354 load imb.: force 13.0% pme mesh/force 1.057 Step Time 18645000 37290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59424e+03 2.43862e+04 1.79311e+04 2.32734e+02 3.46142e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62503e+04 -2.76031e+03 -2.58810e+05 6.04900e+02 -1.44109e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56680e+04 -8.84409e+04 6.23592e+05 2.97967e+02 -1.04304e+02 Constr. rmsd 2.90618e-06 DD step 18645999 vol min/aver 0.367 load imb.: force 11.6% pme mesh/force 1.073 Step Time 18646000 37292.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45261e+03 2.43400e+04 1.77492e+04 1.68210e+02 3.44151e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59606e+04 -2.02633e+03 -2.59668e+05 5.99455e+02 -1.44983e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46300e+04 -9.03527e+04 6.23576e+05 2.92411e+02 1.90737e-01 Constr. rmsd 2.93867e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18646999 vol min/aver 0.364! load imb.: force 13.3% pme mesh/force 1.088 Step Time 18647000 37294.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44427e+03 2.44461e+04 1.77884e+04 1.89601e+02 3.46361e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60821e+04 -2.39995e+03 -2.59375e+05 6.41024e+02 -1.44720e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53772e+04 -8.93426e+04 6.23731e+05 2.96411e+02 4.03769e+02 Constr. rmsd 3.06116e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18647999 vol min/aver 0.350! load imb.: force 16.5% pme mesh/force 0.975 Step Time 18648000 37296.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46527e+03 2.46598e+04 1.77610e+04 1.69886e+02 3.43759e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57766e+04 -1.85565e+03 -2.58950e+05 5.99018e+02 -1.43936e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54896e+04 -8.84468e+04 6.23731e+05 2.97012e+02 1.25543e+02 Constr. rmsd 3.02826e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18648999 vol min/aver 0.347! load imb.: force 12.3% pme mesh/force 1.043 Step Time 18649000 37298.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34595e+03 2.46296e+04 1.79737e+04 1.87577e+02 3.41762e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60514e+04 -2.39801e+03 -2.59009e+05 6.69644e+02 -1.44131e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51411e+04 -8.89900e+04 6.23729e+05 2.95147e+02 5.47565e+02 Constr. rmsd 2.92241e-06 DD step 18649999 vol min/aver 0.326 load imb.: force 13.4% pme mesh/force 1.058 Step Time 18650000 37300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47842e+03 2.44910e+04 1.79475e+04 2.07028e+02 3.42368e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62266e+04 -2.20274e+03 -2.59071e+05 6.42578e+02 -1.43857e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53606e+04 -8.84963e+04 6.23726e+05 2.96322e+02 -2.11883e+01 Constr. rmsd 3.01553e-06 DD step 18650999 vol min/aver 0.340 load imb.: force 28.5% pme mesh/force 1.001 Step Time 18651000 37302.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55512e+03 2.41503e+04 1.78706e+04 2.13821e+02 3.41939e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59181e+04 -2.91999e+03 -2.58826e+05 6.46869e+02 -1.44972e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52967e+04 -8.96754e+04 6.23760e+05 2.95980e+02 2.54246e+01 Constr. rmsd 2.97009e-06 DD step 18651999 vol min/aver 0.362 load imb.: force 11.3% pme mesh/force 1.145 Step Time 18652000 37304.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69724e+03 2.43040e+04 1.78354e+04 1.74994e+02 3.41528e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61070e+04 -2.60543e+03 -2.58927e+05 6.16188e+02 -1.44382e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50534e+04 -8.93291e+04 6.23827e+05 2.94678e+02 -4.08394e+02 Constr. rmsd 3.05021e-06 DD step 18652999 vol min/aver 0.343 load imb.: force 10.3% pme mesh/force 1.129 Step Time 18653000 37306.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55328e+03 2.46329e+04 1.79143e+04 1.92325e+02 3.43386e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60759e+04 -3.11126e+03 -2.58373e+05 5.73593e+02 -1.44108e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48196e+04 -8.92883e+04 6.23957e+05 2.93426e+02 -7.68674e+00 Constr. rmsd 2.99741e-06 DD step 18653999 vol min/aver 0.332 load imb.: force 9.2% pme mesh/force 1.092 Step Time 18654000 37308.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58338e+03 2.45444e+04 1.77307e+04 1.96669e+02 3.33634e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59896e+04 -2.43906e+03 -2.58881e+05 6.55581e+02 -1.44283e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50752e+04 -8.92081e+04 6.23849e+05 2.94794e+02 3.53161e+02 Constr. rmsd 3.04845e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18654999 vol min/aver 0.341! load imb.: force 19.0% pme mesh/force 1.086 Step Time 18655000 37310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58131e+03 2.48126e+04 1.78125e+04 2.02421e+02 3.31933e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60062e+04 -3.06359e+03 -2.58262e+05 5.88814e+02 -1.44002e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63375e+04 -8.76648e+04 6.23836e+05 3.01551e+02 -5.04929e+02 Constr. rmsd 3.14840e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 18655999 vol min/aver 0.343! load imb.: force 24.7% pme mesh/force 0.985 Step Time 18656000 37312.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39996e+03 2.44230e+04 1.79810e+04 1.65567e+02 3.39393e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62174e+04 -2.58613e+03 -2.58280e+05 6.00157e+02 -1.43685e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57339e+04 -8.79510e+04 6.23818e+05 2.98320e+02 9.16042e+01 Constr. rmsd 3.03692e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 18656999 vol min/aver 0.364! load imb.: force 16.3% pme mesh/force 1.078 Step Time 18657000 37314.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61234e+03 2.49010e+04 1.79067e+04 2.00409e+02 3.48948e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61041e+04 -3.39612e+03 -2.57210e+05 6.18943e+02 -1.42773e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49380e+04 -8.78354e+04 6.23890e+05 2.94060e+02 -8.05083e+02 Constr. rmsd 3.03349e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18657999 vol min/aver 0.350! load imb.: force 11.8% pme mesh/force 1.078 Step Time 18658000 37316.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61054e+03 2.43924e+04 1.80055e+04 1.98972e+02 3.46870e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58865e+04 -2.78292e+03 -2.57633e+05 6.30302e+02 -1.43223e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58503e+04 -8.73723e+04 6.23836e+05 2.98943e+02 2.81953e+01 Constr. rmsd 2.99216e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18658999 vol min/aver 0.308! load imb.: force 18.2% pme mesh/force 1.097 Step Time 18659000 37318.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53650e+03 2.43580e+04 1.81367e+04 1.75161e+02 3.40582e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60369e+04 -2.40952e+03 -2.58118e+05 6.30758e+02 -1.43247e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52306e+04 -8.80168e+04 6.23837e+05 2.95626e+02 -2.06313e+02 Constr. rmsd 2.92818e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18659999 vol min/aver 0.309! load imb.: force 26.7% pme mesh/force 0.983 Step Time 18660000 37320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51786e+03 2.45553e+04 1.79371e+04 1.81724e+02 3.45718e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59083e+04 -2.23430e+03 -2.58440e+05 5.90055e+02 -1.43527e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48306e+04 -8.86962e+04 6.23934e+05 2.93485e+02 7.96116e+01 Constr. rmsd 2.90524e-06 DD step 18660999 vol min/aver 0.352 load imb.: force 14.2% pme mesh/force 1.096 Step Time 18661000 37322.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49306e+03 2.43271e+04 1.79146e+04 1.79831e+02 3.52667e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60870e+04 -2.61377e+03 -2.57680e+05 6.02915e+02 -1.43163e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55870e+04 -8.75758e+04 6.23942e+05 2.97533e+02 -3.67985e+01 Constr. rmsd 3.09940e-06 DD step 18661999 vol min/aver 0.279 load imb.: force 10.3% pme mesh/force 1.103 Step Time 18662000 37324.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52767e+03 2.43359e+04 1.80286e+04 2.05381e+02 3.48251e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58233e+04 -2.05926e+03 -2.58406e+05 6.24714e+02 -1.43438e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58686e+04 -8.75689e+04 6.23985e+05 2.99041e+02 -5.22690e+01 Constr. rmsd 3.21357e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18662999 vol min/aver 0.307! load imb.: force 9.1% pme mesh/force 1.098 Step Time 18663000 37326.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56297e+03 2.41927e+04 1.78498e+04 1.77095e+02 3.52817e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60342e+04 -2.25584e+03 -2.58607e+05 6.41039e+02 -1.43877e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61146e+04 -8.77622e+04 6.24163e+05 3.00358e+02 7.27773e+02 Constr. rmsd 2.93878e-06 DD step 18663999 vol min/aver 0.299 load imb.: force 14.5% pme mesh/force 1.105 Step Time 18664000 37328.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61875e+03 2.44541e+04 1.79819e+04 1.48249e+02 3.47707e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61734e+04 -2.55256e+03 -2.57960e+05 6.40259e+02 -1.43019e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56320e+04 -8.73868e+04 6.24176e+05 2.97775e+02 -5.73873e+02 Constr. rmsd 3.01658e-06 DD step 18664999 vol min/aver 0.284 load imb.: force 10.6% pme mesh/force 1.106 Step Time 18665000 37330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63137e+03 2.44855e+04 1.78050e+04 1.98005e+02 3.38675e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58451e+04 -2.13537e+03 -2.58692e+05 6.75986e+02 -1.43799e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54351e+04 -8.83642e+04 6.24197e+05 2.96721e+02 -2.94238e+02 Constr. rmsd 3.10308e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18665999 vol min/aver 0.277! load imb.: force 9.5% pme mesh/force 1.101 Step Time 18666000 37332.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54862e+03 2.39933e+04 1.79718e+04 1.92965e+02 3.53119e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59882e+04 -2.33610e+03 -2.59220e+05 5.98073e+02 -1.44732e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55072e+04 -8.92248e+04 6.24102e+05 2.97106e+02 -1.84165e+02 Constr. rmsd 2.83655e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18666999 vol min/aver 0.288! load imb.: force 10.9% pme mesh/force 1.123 Step Time 18667000 37334.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56990e+03 2.44505e+04 1.76431e+04 2.02853e+02 3.28604e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61633e+04 -2.18663e+03 -2.59626e+05 6.28530e+02 -1.44868e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44478e+04 -9.04206e+04 6.24242e+05 2.91436e+02 -9.03696e+02 Constr. rmsd 3.00948e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18667999 vol min/aver 0.305! load imb.: force 10.3% pme mesh/force 1.090 Step Time 18668000 37336.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40045e+03 2.43689e+04 1.78879e+04 1.60315e+02 3.41153e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60580e+04 -2.33089e+03 -2.59003e+05 6.01507e+02 -1.44446e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53971e+04 -8.90485e+04 6.24325e+05 2.96517e+02 5.60945e+02 Constr. rmsd 2.98097e-06 DD step 18668999 vol min/aver 0.294 load imb.: force 19.0% pme mesh/force 1.001 Step Time 18669000 37338.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31351e+03 2.44182e+04 1.78911e+04 1.96054e+02 3.44192e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62376e+04 -2.07137e+03 -2.59826e+05 6.23979e+02 -1.44775e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52474e+04 -8.95273e+04 6.24414e+05 2.95716e+02 6.69046e+02 Constr. rmsd 2.92528e-06 DD step 18669999 vol min/aver 0.334 load imb.: force 18.1% pme mesh/force 1.096 Step Time 18670000 37340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54900e+03 2.43759e+04 1.79217e+04 1.95686e+02 3.50343e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64361e+04 -3.05439e+03 -2.58554e+05 5.96200e+02 -1.44030e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42386e+04 -8.97916e+04 6.24407e+05 2.90316e+02 -1.90838e+02 Constr. rmsd 2.87666e-06 DD step 18670999 vol min/aver 0.321 load imb.: force 9.9% pme mesh/force 1.102 Step Time 18671000 37342.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53599e+03 2.42380e+04 1.76968e+04 1.61214e+02 3.36159e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63364e+04 -2.40573e+03 -2.59640e+05 6.27353e+02 -1.45088e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53126e+04 -8.97758e+04 6.24549e+05 2.96065e+02 -1.53209e+02 Constr. rmsd 2.95384e-06 DD step 18671999 vol min/aver 0.305 load imb.: force 10.9% pme mesh/force 1.080 Step Time 18672000 37344.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42097e+03 2.44963e+04 1.78101e+04 1.51614e+02 3.34031e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60416e+04 -2.46072e+03 -2.58325e+05 6.60082e+02 -1.43865e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54332e+04 -8.84320e+04 6.24571e+05 2.96710e+02 -1.54386e+02 Constr. rmsd 3.10362e-06 DD step 18672999 vol min/aver 0.322 load imb.: force 9.3% pme mesh/force 1.098 Step Time 18673000 37346.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59815e+03 2.40818e+04 1.78151e+04 1.64130e+02 3.42918e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58642e+04 -2.76359e+03 -2.58097e+05 5.94424e+02 -1.44313e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55938e+04 -8.87193e+04 6.24522e+05 2.97570e+02 -1.07558e+02 Constr. rmsd 3.08538e-06 DD step 18673999 vol min/aver 0.307 load imb.: force 9.8% pme mesh/force 1.111 Step Time 18674000 37348.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35162e+03 2.40914e+04 1.76684e+04 1.88497e+02 3.38212e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60195e+04 -1.36500e+03 -2.59842e+05 5.99836e+02 -1.44905e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48933e+04 -9.00118e+04 6.24580e+05 2.93820e+02 7.79257e+02 Constr. rmsd 2.94020e-06 DD step 18674999 vol min/aver 0.327 load imb.: force 10.4% pme mesh/force 1.078 Step Time 18675000 37350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43904e+03 2.44065e+04 1.78710e+04 1.97093e+02 3.43025e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60394e+04 -2.42132e+03 -2.58300e+05 6.41357e+02 -1.43696e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48920e+04 -8.88044e+04 6.24513e+05 2.93814e+02 -5.04762e+02 Constr. rmsd 3.01141e-06 DD step 18675999 vol min/aver 0.311 load imb.: force 10.9% pme mesh/force 1.094 Step Time 18676000 37352.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52259e+03 2.40867e+04 1.77681e+04 1.44464e+02 3.46309e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60112e+04 -2.71575e+03 -2.58414e+05 7.04937e+02 -1.44429e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50329e+04 -8.93956e+04 6.24562e+05 2.94568e+02 -2.21758e+02 Constr. rmsd 3.08235e-06 DD step 18676999 vol min/aver 0.334 load imb.: force 11.0% pme mesh/force 1.102 Step Time 18677000 37354.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57906e+03 2.42783e+04 1.78229e+04 2.11495e+02 3.43105e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61273e+04 -2.20292e+03 -2.58869e+05 6.47163e+02 -1.43974e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58128e+04 -8.81613e+04 6.24628e+05 2.98742e+02 1.17860e+02 Constr. rmsd 3.04447e-06 DD step 18677999 vol min/aver 0.325 load imb.: force 10.8% pme mesh/force 1.084 Step Time 18678000 37356.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47941e+03 2.42511e+04 1.77254e+04 1.88408e+02 3.42931e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60860e+04 -2.30809e+03 -2.59064e+05 6.26143e+02 -1.44586e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57247e+04 -8.88612e+04 6.24644e+05 2.98271e+02 -4.64460e+02 Constr. rmsd 3.11781e-06 DD step 18678999 vol min/aver 0.323 load imb.: force 11.7% pme mesh/force 1.071 Step Time 18679000 37358.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54602e+03 2.47150e+04 1.77859e+04 1.78034e+02 3.39449e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60815e+04 -2.46966e+03 -2.59366e+05 6.29782e+02 -1.44505e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54968e+04 -8.90084e+04 6.24757e+05 2.97051e+02 -2.02404e+02 Constr. rmsd 3.11107e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18679999 vol min/aver 0.346! load imb.: force 11.4% pme mesh/force 1.097 Step Time 18680000 37360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51722e+03 2.43371e+04 1.78609e+04 1.79281e+02 3.47461e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61048e+04 -2.41455e+03 -2.58974e+05 6.45021e+02 -1.44269e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51966e+04 -8.90726e+04 6.24897e+05 2.95444e+02 -2.25961e+02 Constr. rmsd 2.90868e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18680999 vol min/aver 0.319! load imb.: force 9.8% pme mesh/force 1.074 Step Time 18681000 37362.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43756e+03 2.44914e+04 1.79802e+04 1.91775e+02 3.45551e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58261e+04 -2.27340e+03 -2.58968e+05 6.09675e+02 -1.44249e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48644e+04 -8.93842e+04 6.24909e+05 2.93666e+02 1.42058e+02 Constr. rmsd 2.90331e-06 DD step 18681999 vol min/aver 0.317 load imb.: force 9.5% pme mesh/force 1.084 Step Time 18682000 37364.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46155e+03 2.45150e+04 1.78602e+04 1.69951e+02 3.47419e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60545e+04 -1.81999e+03 -2.58953e+05 6.25725e+02 -1.43612e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55063e+04 -8.81059e+04 6.24982e+05 2.97102e+02 1.46490e+02 Constr. rmsd 3.07277e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18682999 vol min/aver 0.318! load imb.: force 11.2% pme mesh/force 1.106 Step Time 18683000 37366.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55489e+03 2.46792e+04 1.78085e+04 1.65172e+02 3.40586e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61301e+04 -2.91374e+03 -2.57879e+05 6.51115e+02 -1.43398e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51993e+04 -8.81984e+04 6.25019e+05 2.95458e+02 -3.48163e+02 Constr. rmsd 2.89359e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18683999 vol min/aver 0.342! load imb.: force 10.5% pme mesh/force 1.099 Step Time 18684000 37368.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45091e+03 2.47725e+04 1.77274e+04 1.53503e+02 3.40329e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62698e+04 -2.19718e+03 -2.59144e+05 6.42940e+02 -1.43921e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54572e+04 -8.84634e+04 6.24995e+05 2.96839e+02 -1.14146e+02 Constr. rmsd 3.11794e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18684999 vol min/aver 0.352! load imb.: force 9.9% pme mesh/force 1.098 Step Time 18685000 37370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39406e+03 2.46199e+04 1.78189e+04 1.94918e+02 3.36109e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58283e+04 -1.91993e+03 -2.58817e+05 6.38712e+02 -1.43881e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54191e+04 -8.84614e+04 6.24852e+05 2.96635e+02 -1.86699e+02 Constr. rmsd 3.00113e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18685999 vol min/aver 0.325! load imb.: force 12.9% pme mesh/force 1.055 Step Time 18686000 37372.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55763e+03 2.45717e+04 1.77851e+04 1.76922e+02 3.31670e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60147e+04 -2.51765e+03 -2.58345e+05 6.32488e+02 -1.43807e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56339e+04 -8.81731e+04 6.25027e+05 2.97785e+02 -1.62734e+02 Constr. rmsd 3.10099e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18686999 vol min/aver 0.351! load imb.: force 9.3% pme mesh/force 1.082 Step Time 18687000 37374.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49407e+03 2.44052e+04 1.78215e+04 1.50887e+02 3.40716e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61490e+04 -2.68778e+03 -2.58334e+05 5.91139e+02 -1.44003e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50646e+04 -8.89380e+04 6.25105e+05 2.94738e+02 2.03018e+02 Constr. rmsd 2.86903e-06 DD step 18687999 vol min/aver 0.327 load imb.: force 11.1% pme mesh/force 1.073 Step Time 18688000 37376.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36432e+03 2.41096e+04 1.77963e+04 2.14446e+02 3.48581e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62791e+04 -1.96478e+03 -2.59262e+05 6.46900e+02 -1.44331e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51358e+04 -8.91950e+04 6.25183e+05 2.95119e+02 4.56299e+02 Constr. rmsd 3.10442e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18688999 vol min/aver 0.330! load imb.: force 11.6% pme mesh/force 1.052 Step Time 18689000 37378.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60423e+03 2.47450e+04 1.77844e+04 1.65146e+02 3.42511e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62609e+04 -2.30611e+03 -2.59017e+05 6.24497e+02 -1.43714e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49132e+04 -8.88009e+04 6.25283e+05 2.93927e+02 3.76689e+02 Constr. rmsd 2.98885e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18689999 vol min/aver 0.323! load imb.: force 10.0% pme mesh/force 1.044 Step Time 18690000 37380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38997e+03 2.44013e+04 1.77833e+04 1.60381e+02 3.45458e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61042e+04 -2.18470e+03 -2.59162e+05 6.05916e+02 -1.44447e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48388e+04 -8.96080e+04 6.25295e+05 2.93529e+02 4.65159e+02 Constr. rmsd 2.91614e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18690999 vol min/aver 0.331! load imb.: force 9.8% pme mesh/force 1.058 Step Time 18691000 37382.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50154e+03 2.43628e+04 1.77352e+04 1.54586e+02 3.33532e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59409e+04 -2.19360e+03 -2.59581e+05 6.13993e+02 -1.45131e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50866e+04 -9.00439e+04 6.25309e+05 2.94855e+02 8.91389e+00 Constr. rmsd 2.93909e-06 DD step 18691999 vol min/aver 0.327 load imb.: force 10.6% pme mesh/force 1.037 Step Time 18692000 37384.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46557e+03 2.44438e+04 1.76715e+04 2.01428e+02 3.28428e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57111e+04 -3.04560e+03 -2.58388e+05 6.79261e+02 -1.44976e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55188e+04 -8.94573e+04 6.25280e+05 2.97169e+02 -4.08827e+02 Constr. rmsd 2.98469e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18692999 vol min/aver 0.313! load imb.: force 11.9% pme mesh/force 1.080 Step Time 18693000 37386.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23134e+03 2.42711e+04 1.77315e+04 1.65209e+02 3.46080e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59979e+04 -2.18944e+03 -2.59268e+05 5.90852e+02 -1.45009e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55037e+04 -8.95051e+04 6.25294e+05 2.97088e+02 3.90578e+01 Constr. rmsd 3.04631e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18693999 vol min/aver 0.312! load imb.: force 10.7% pme mesh/force 1.095 Step Time 18694000 37388.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53678e+03 2.45234e+04 1.79002e+04 1.76033e+02 3.39650e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61241e+04 -2.50141e+03 -2.58645e+05 6.59242e+02 -1.43830e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55866e+04 -8.82439e+04 6.25297e+05 2.97531e+02 -2.93602e+02 Constr. rmsd 3.17359e-06 DD step 18694999 vol min/aver 0.333 load imb.: force 10.8% pme mesh/force 1.078 Step Time 18695000 37390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56402e+03 2.44717e+04 1.78225e+04 1.58914e+02 3.45983e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60343e+04 -2.69191e+03 -2.58608e+05 6.11873e+02 -1.44176e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59057e+04 -8.82708e+04 6.25437e+05 2.99240e+02 1.78044e+02 Constr. rmsd 2.95915e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18695999 vol min/aver 0.316! load imb.: force 13.0% pme mesh/force 1.118 Step Time 18696000 37392.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49782e+03 2.40785e+04 1.77731e+04 1.49635e+02 3.41298e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60022e+04 -2.73365e+03 -2.58687e+05 6.02597e+02 -1.44904e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53872e+04 -8.95171e+04 6.25479e+05 2.96464e+02 -9.53349e+01 Constr. rmsd 3.05873e-06 DD step 18696999 vol min/aver 0.323 load imb.: force 12.1% pme mesh/force 1.081 Step Time 18697000 37394.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38868e+03 2.43650e+04 1.78296e+04 1.96687e+02 3.43784e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61005e+04 -2.17804e+03 -2.59532e+05 6.28625e+02 -1.44763e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53037e+04 -8.94596e+04 6.25559e+05 2.96017e+02 4.46999e+02 Constr. rmsd 2.92233e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18697999 vol min/aver 0.341! load imb.: force 12.0% pme mesh/force 1.100 Step Time 18698000 37396.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42784e+03 2.43974e+04 1.76842e+04 2.19048e+02 3.51153e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63282e+04 -3.07937e+03 -2.58469e+05 6.26899e+02 -1.44353e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49994e+04 -8.93535e+04 6.25527e+05 2.94388e+02 -3.53757e+02 Constr. rmsd 2.97391e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18698999 vol min/aver 0.345! load imb.: force 9.4% pme mesh/force 1.092 Step Time 18699000 37398.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43169e+03 2.37867e+04 1.78254e+04 2.00791e+02 3.48415e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63330e+04 -1.90208e+03 -2.59949e+05 6.44340e+02 -1.45145e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49953e+04 -9.01496e+04 6.25493e+05 2.94366e+02 -1.00933e+02 Constr. rmsd 2.97704e-06 DD step 18699999 vol min/aver 0.342 load imb.: force 11.7% pme mesh/force 1.091 Step Time 18700000 37400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58105e+03 2.44520e+04 1.79961e+04 1.94629e+02 3.42518e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59176e+04 -2.90488e+03 -2.58449e+05 6.54768e+02 -1.44132e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47850e+04 -8.93472e+04 6.25730e+05 2.93241e+02 -4.63404e+02 Constr. rmsd 2.91508e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18700999 vol min/aver 0.340! load imb.: force 13.2% pme mesh/force 1.080 Step Time 18701000 37402.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46299e+03 2.41894e+04 1.79620e+04 1.85314e+02 3.54359e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61238e+04 -2.28399e+03 -2.59591e+05 6.09003e+02 -1.44798e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53072e+04 -8.94912e+04 6.25865e+05 2.96036e+02 -8.37061e+01 Constr. rmsd 2.93928e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18701999 vol min/aver 0.309! load imb.: force 12.4% pme mesh/force 1.048 Step Time 18702000 37404.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50481e+03 2.40137e+04 1.78706e+04 1.85047e+02 3.45428e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58903e+04 -2.02907e+03 -2.59116e+05 6.23333e+02 -1.44603e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54649e+04 -8.91385e+04 6.25825e+05 2.96880e+02 5.30846e+02 Constr. rmsd 2.96561e-06 DD step 18702999 vol min/aver 0.281 load imb.: force 13.6% pme mesh/force 1.078 Step Time 18703000 37406.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60801e+03 2.42625e+04 1.80007e+04 2.06836e+02 3.37814e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58304e+04 -2.85702e+03 -2.58210e+05 5.80149e+02 -1.44200e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58145e+04 -8.83859e+04 6.25787e+05 2.98751e+02 -2.50380e+02 Constr. rmsd 3.06421e-06 DD step 18703999 vol min/aver 0.289 load imb.: force 11.5% pme mesh/force 1.051 Step Time 18704000 37408.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53912e+03 2.44161e+04 1.77745e+04 1.63815e+02 3.38890e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59917e+04 -2.70992e+03 -2.58319e+05 6.13727e+02 -1.44141e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56537e+04 -8.84870e+04 6.25786e+05 2.97890e+02 -2.86613e+02 Constr. rmsd 2.96416e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18704999 vol min/aver 0.290! load imb.: force 11.4% pme mesh/force 1.102 Step Time 18705000 37410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48274e+03 2.44310e+04 1.79071e+04 1.78138e+02 3.48158e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61063e+04 -2.23122e+03 -2.59153e+05 6.19936e+02 -1.44177e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55185e+04 -8.86590e+04 6.25795e+05 2.97167e+02 -4.88093e+01 Constr. rmsd 2.99450e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18705999 vol min/aver 0.310! load imb.: force 9.7% pme mesh/force 1.093 Step Time 18706000 37412.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67189e+03 2.44531e+04 1.79612e+04 2.01679e+02 3.43922e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58079e+04 -3.23206e+03 -2.56728e+05 5.93538e+02 -1.42832e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57196e+04 -8.71121e+04 6.25689e+05 2.98243e+02 -4.71681e+01 Constr. rmsd 3.01587e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18706999 vol min/aver 0.324! load imb.: force 9.8% pme mesh/force 1.114 Step Time 18707000 37414.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52840e+03 2.45793e+04 1.80122e+04 2.17596e+02 3.44116e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57726e+04 -2.34156e+03 -2.58558e+05 6.03683e+02 -1.43745e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52352e+04 -8.85099e+04 6.25702e+05 2.95651e+02 -1.30477e+02 Constr. rmsd 3.03944e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18707999 vol min/aver 0.314! load imb.: force 8.5% pme mesh/force 1.114 Step Time 18708000 37416.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48140e+03 2.40938e+04 1.78234e+04 2.08869e+02 3.42888e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61555e+04 -2.03889e+03 -2.58732e+05 6.24490e+02 -1.43955e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57888e+04 -8.81662e+04 6.25805e+05 2.98614e+02 4.45010e+02 Constr. rmsd 3.06784e-06 DD step 18708999 vol min/aver 0.330 load imb.: force 10.6% pme mesh/force 1.098 Step Time 18709000 37418.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51805e+03 2.45727e+04 1.79059e+04 1.79333e+02 3.52089e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58759e+04 -1.46556e+03 -2.58605e+05 6.25021e+02 -1.42873e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55820e+04 -8.72909e+04 6.25911e+05 2.97507e+02 2.83008e+02 Constr. rmsd 3.09725e-06 DD step 18709999 vol min/aver 0.331 load imb.: force 10.8% pme mesh/force 1.103 Step Time 18710000 37420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49566e+03 2.46675e+04 1.79549e+04 1.80221e+02 3.36053e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59663e+04 -2.59310e+03 -2.57862e+05 6.59278e+02 -1.43170e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53766e+04 -8.77936e+04 6.25886e+05 2.96407e+02 1.16224e+02 Constr. rmsd 3.07447e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18710999 vol min/aver 0.337! load imb.: force 10.2% pme mesh/force 1.116 Step Time 18711000 37422.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47601e+03 2.47291e+04 1.78965e+04 1.74661e+02 3.36165e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60023e+04 -2.04726e+03 -2.59076e+05 6.69421e+02 -1.43814e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62989e+04 -8.75147e+04 6.25905e+05 3.01344e+02 -2.93612e+02 Constr. rmsd 2.98400e-06 DD step 18711999 vol min/aver 0.318 load imb.: force 9.6% pme mesh/force 1.116 Step Time 18712000 37424.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50719e+03 2.42194e+04 1.79895e+04 1.82348e+02 3.40978e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58826e+04 -2.51623e+03 -2.57459e+05 6.49337e+02 -1.43135e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51859e+04 -8.79487e+04 6.26080e+05 2.95387e+02 -8.43508e+01 Constr. rmsd 3.01876e-06 DD step 18712999 vol min/aver 0.321 load imb.: force 14.7% pme mesh/force 1.080 Step Time 18713000 37426.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44443e+03 2.43452e+04 1.77974e+04 2.06489e+02 3.37631e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60212e+04 -1.79925e+03 -2.59373e+05 6.40799e+02 -1.44340e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54423e+04 -8.88981e+04 6.25956e+05 2.96759e+02 -2.66242e+01 Constr. rmsd 3.12947e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18713999 vol min/aver 0.334! load imb.: force 10.0% pme mesh/force 1.065 Step Time 18714000 37428.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68142e+03 2.42029e+04 1.76553e+04 1.93776e+02 3.40091e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60365e+04 -2.07282e+03 -2.58575e+05 6.01275e+02 -1.43876e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57699e+04 -8.81061e+04 6.26048e+05 2.98513e+02 -1.36904e+02 Constr. rmsd 3.09559e-06 DD step 18714999 vol min/aver 0.329 load imb.: force 11.6% pme mesh/force 1.089 Step Time 18715000 37430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53468e+03 2.45846e+04 1.77981e+04 1.94849e+02 3.44174e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60650e+04 -1.86007e+03 -2.59174e+05 5.96584e+02 -1.43819e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56234e+04 -8.81956e+04 6.26056e+05 2.97728e+02 -4.06102e+01 Constr. rmsd 3.07201e-06 DD step 18715999 vol min/aver 0.313 load imb.: force 10.8% pme mesh/force 1.104 Step Time 18716000 37432.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66712e+03 2.44191e+04 1.78504e+04 1.66300e+02 3.34570e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56554e+04 -2.51369e+03 -2.57560e+05 5.73496e+02 -1.43397e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55311e+04 -8.78655e+04 6.26028e+05 2.97235e+02 -4.29828e+02 Constr. rmsd 2.95383e-06 DD step 18716999 vol min/aver 0.339 load imb.: force 12.5% pme mesh/force 1.089 Step Time 18717000 37434.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37578e+03 2.44266e+04 1.77415e+04 1.71767e+02 3.43110e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60145e+04 -2.24791e+03 -2.58069e+05 6.18124e+02 -1.43538e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61403e+04 -8.73972e+04 6.26286e+05 3.00495e+02 4.34344e+00 Constr. rmsd 3.01124e-06 DD step 18717999 vol min/aver 0.323 load imb.: force 12.7% pme mesh/force 1.094 Step Time 18718000 37436.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54087e+03 2.48413e+04 1.79025e+04 1.57138e+02 3.42266e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58326e+04 -2.86418e+03 -2.58011e+05 6.21518e+02 -1.43557e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58251e+04 -8.77315e+04 6.26279e+05 2.98808e+02 1.62077e+02 Constr. rmsd 3.01926e-06 DD step 18718999 vol min/aver 0.331 load imb.: force 8.8% pme mesh/force 1.104 Step Time 18719000 37438.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42360e+03 2.41052e+04 1.77431e+04 1.90957e+02 3.40246e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57617e+04 -2.66980e+03 -2.58415e+05 6.28988e+02 -1.44829e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55078e+04 -8.93215e+04 6.26237e+05 2.97110e+02 8.74542e+01 Constr. rmsd 3.01654e-06 DD step 18719999 vol min/aver 0.317 load imb.: force 12.1% pme mesh/force 1.126 Step Time 18720000 37440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60490e+03 2.48159e+04 1.77043e+04 1.77591e+02 3.41661e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61010e+04 -2.25582e+03 -2.58732e+05 5.89358e+02 -1.43578e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55930e+04 -8.79850e+04 6.26351e+05 2.97566e+02 2.93829e+02 Constr. rmsd 2.89438e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18720999 vol min/aver 0.322! load imb.: force 12.0% pme mesh/force 1.097 Step Time 18721000 37442.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51544e+03 2.47724e+04 1.80516e+04 1.66066e+02 3.51627e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58734e+04 -1.99230e+03 -2.58417e+05 6.25993e+02 -1.42888e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56945e+04 -8.71935e+04 6.26334e+05 2.98109e+02 3.55906e+02 Constr. rmsd 2.97159e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18721999 vol min/aver 0.345! load imb.: force 9.7% pme mesh/force 1.105 Step Time 18722000 37444.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45138e+03 2.41676e+04 1.80362e+04 2.06938e+02 3.52436e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58297e+04 -1.51739e+03 -2.59099e+05 6.36323e+02 -1.43764e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53088e+04 -8.84547e+04 6.26328e+05 2.96045e+02 6.57430e+01 Constr. rmsd 3.03527e-06 DD step 18722999 vol min/aver 0.336 load imb.: force 16.0% pme mesh/force 1.096 Step Time 18723000 37446.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56681e+03 2.44200e+04 1.78325e+04 1.84688e+02 3.43397e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57915e+04 -2.56598e+03 -2.58036e+05 6.18294e+02 -1.43754e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53840e+04 -8.83698e+04 6.26298e+05 2.96447e+02 -1.43673e+02 Constr. rmsd 2.96551e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18723999 vol min/aver 0.329! load imb.: force 10.3% pme mesh/force 1.093 Step Time 18724000 37448.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49929e+03 2.43825e+04 1.79121e+04 1.83894e+02 3.33927e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56724e+04 -2.55664e+03 -2.58504e+05 6.19035e+02 -1.44453e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50561e+04 -8.93966e+04 6.26485e+05 2.94692e+02 -2.03554e+02 Constr. rmsd 3.00163e-06 DD step 18724999 vol min/aver 0.338 load imb.: force 12.2% pme mesh/force 1.093 Step Time 18725000 37450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53404e+03 2.43200e+04 1.78519e+04 1.91134e+02 3.36050e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58139e+04 -2.21069e+03 -2.58635e+05 6.53337e+02 -1.44120e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49219e+04 -8.91986e+04 6.26608e+05 2.93974e+02 -3.38519e+02 Constr. rmsd 2.87509e-06 DD step 18725999 vol min/aver 0.343 load imb.: force 10.4% pme mesh/force 1.136 Step Time 18726000 37452.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37376e+03 2.41149e+04 1.79834e+04 1.89290e+02 3.51415e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58556e+04 -2.66929e+03 -2.58344e+05 6.27097e+02 -1.44355e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43063e+04 -9.00483e+04 6.26583e+05 2.90679e+02 -9.58854e+01 Constr. rmsd 2.97473e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18726999 vol min/aver 0.337! load imb.: force 10.4% pme mesh/force 1.120 Step Time 18727000 37454.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40685e+03 2.43050e+04 1.78315e+04 1.82360e+02 3.41480e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56270e+04 -2.43758e+03 -2.58045e+05 5.91726e+02 -1.44123e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50482e+04 -8.90751e+04 6.26589e+05 2.94650e+02 8.63846e+01 Constr. rmsd 2.94729e-06 DD step 18727999 vol min/aver 0.322 load imb.: force 9.9% pme mesh/force 1.120 Step Time 18728000 37456.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44261e+03 2.43494e+04 1.79039e+04 2.13635e+02 3.42417e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57426e+04 -2.87481e+03 -2.57647e+05 6.39324e+02 -1.43806e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55584e+04 -8.82479e+04 6.26641e+05 2.97380e+02 -6.93966e+01 Constr. rmsd 2.99497e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18728999 vol min/aver 0.312! load imb.: force 11.1% pme mesh/force 1.122 Step Time 18729000 37458.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48572e+03 2.46243e+04 1.78606e+04 2.37811e+02 3.41154e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56340e+04 -2.58814e+03 -2.58290e+05 6.43204e+02 -1.43981e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61462e+04 -8.78346e+04 6.26744e+05 3.00527e+02 2.89194e+02 Constr. rmsd 2.96256e-06 DD step 18729999 vol min/aver 0.317 load imb.: force 11.4% pme mesh/force 1.108 Step Time 18730000 37460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34757e+03 2.44995e+04 1.79749e+04 1.94666e+02 3.39139e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54480e+04 -3.09247e+03 -2.56918e+05 5.91689e+02 -1.43563e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53228e+04 -8.82402e+04 6.26875e+05 2.96120e+02 2.55393e+02 Constr. rmsd 2.89516e-06 DD step 18730999 vol min/aver 0.328 load imb.: force 11.9% pme mesh/force 1.082 Step Time 18731000 37462.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47013e+03 2.41891e+04 1.80477e+04 1.79537e+02 3.48102e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56673e+04 -2.23945e+03 -2.58450e+05 5.91771e+02 -1.44063e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52346e+04 -8.88288e+04 6.26753e+05 2.95647e+02 1.13273e+02 Constr. rmsd 3.07441e-06 DD step 18731999 vol min/aver 0.333 load imb.: force 9.6% pme mesh/force 1.131 Step Time 18732000 37464.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59474e+03 2.45837e+04 1.78833e+04 2.04307e+02 3.50601e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57747e+04 -2.31712e+03 -2.58763e+05 5.84343e+02 -1.43949e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58904e+04 -8.80586e+04 6.26788e+05 2.99158e+02 4.85353e+01 Constr. rmsd 2.90858e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18732999 vol min/aver 0.328! load imb.: force 10.8% pme mesh/force 1.082 Step Time 18733000 37466.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44348e+03 2.46363e+04 1.79222e+04 2.36915e+02 3.51026e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59212e+04 -2.07150e+03 -2.59286e+05 6.15760e+02 -1.44072e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58346e+04 -8.82370e+04 6.26834e+05 2.98859e+02 5.12322e+02 Constr. rmsd 2.93975e-06 DD step 18733999 vol min/aver 0.296 load imb.: force 9.5% pme mesh/force 1.160 Step Time 18734000 37468.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51253e+03 2.39343e+04 1.78381e+04 2.13501e+02 3.40886e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57868e+04 -2.38863e+03 -2.58356e+05 6.42246e+02 -1.44408e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56807e+04 -8.87275e+04 6.26736e+05 2.98035e+02 -1.89497e+01 Constr. rmsd 3.06345e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18734999 vol min/aver 0.284! load imb.: force 11.8% pme mesh/force 1.118 Step Time 18735000 37470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66843e+03 2.40411e+04 1.79806e+04 1.99850e+02 3.45548e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57753e+04 -2.76449e+03 -2.57541e+05 6.39499e+02 -1.43546e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50488e+04 -8.84968e+04 6.26886e+05 2.94653e+02 -1.94348e+01 Constr. rmsd 3.03403e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18735999 vol min/aver 0.293! load imb.: force 10.9% pme mesh/force 1.076 Step Time 18736000 37472.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38294e+03 2.43900e+04 1.79545e+04 1.81640e+02 3.45890e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56210e+04 -2.34001e+03 -2.58579e+05 5.90478e+02 -1.44340e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57229e+04 -8.86170e+04 6.26922e+05 2.98261e+02 3.85181e+02 Constr. rmsd 3.07291e-06 DD step 18736999 vol min/aver 0.288 load imb.: force 14.4% pme mesh/force 1.080 Step Time 18737000 37474.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51034e+03 2.47571e+04 1.78653e+04 2.03052e+02 3.55554e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57882e+04 -2.61985e+03 -2.58680e+05 5.90287e+02 -1.44030e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48443e+04 -8.91857e+04 6.26902e+05 2.93558e+02 -2.13523e+02 Constr. rmsd 2.87824e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18737999 vol min/aver 0.302! load imb.: force 13.0% pme mesh/force 1.093 Step Time 18738000 37476.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50276e+03 2.44010e+04 1.79260e+04 1.77290e+02 3.33324e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57475e+04 -2.37021e+03 -2.58466e+05 6.43677e+02 -1.44105e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51094e+04 -8.89953e+04 6.26924e+05 2.94977e+02 7.33382e+01 Constr. rmsd 2.94983e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18738999 vol min/aver 0.352! load imb.: force 9.9% pme mesh/force 1.145 Step Time 18739000 37478.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59093e+03 2.43730e+04 1.79614e+04 2.14228e+02 3.43315e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57559e+04 -2.21577e+03 -2.58199e+05 6.54832e+02 -1.43432e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55142e+04 -8.79173e+04 6.26994e+05 2.97144e+02 -4.38639e+02 Constr. rmsd 3.08468e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18739999 vol min/aver 0.351! load imb.: force 9.1% pme mesh/force 1.096 Step Time 18740000 37480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45223e+03 2.39707e+04 1.79098e+04 1.74618e+02 3.57064e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58564e+04 -2.67334e+03 -2.57934e+05 5.87034e+02 -1.44086e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51192e+04 -8.89668e+04 6.26949e+05 2.95030e+02 1.45799e+00 Constr. rmsd 3.01161e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18740999 vol min/aver 0.365! load imb.: force 12.4% pme mesh/force 1.115 Step Time 18741000 37482.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55328e+03 2.42553e+04 1.77701e+04 1.78047e+02 3.44246e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54555e+04 -2.41023e+03 -2.57684e+05 6.78216e+02 -1.43761e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57064e+04 -8.80549e+04 6.26869e+05 2.98172e+02 -4.29832e+02 Constr. rmsd 3.06027e-06 DD step 18741999 vol min/aver 0.345 load imb.: force 8.7% pme mesh/force 1.082 Step Time 18742000 37484.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49448e+03 2.45903e+04 1.78193e+04 2.32356e+02 3.45327e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57453e+04 -2.13442e+03 -2.58472e+05 6.40466e+02 -1.43631e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60019e+04 -8.76291e+04 6.27083e+05 2.99755e+02 4.92842e+02 Constr. rmsd 2.98419e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18742999 vol min/aver 0.330! load imb.: force 11.6% pme mesh/force 1.082 Step Time 18743000 37486.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.76205e+03 2.45746e+04 1.79489e+04 2.08354e+02 3.49522e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58862e+04 -2.32380e+03 -2.58790e+05 6.24990e+02 -1.43613e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52624e+04 -8.83506e+04 6.27392e+05 2.95796e+02 -9.62379e+01 Constr. rmsd 3.06516e-06 DD step 18743999 vol min/aver 0.335 load imb.: force 8.9% pme mesh/force 1.110 Step Time 18744000 37488.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38974e+03 2.42901e+04 1.80634e+04 2.15711e+02 3.44731e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54457e+04 -2.28285e+03 -2.58845e+05 6.48177e+02 -1.44627e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50343e+04 -8.95930e+04 6.27311e+05 2.94575e+02 4.68471e+01 Constr. rmsd 3.01018e-06 DD step 18744999 vol min/aver 0.325 load imb.: force 13.4% pme mesh/force 1.056 Step Time 18745000 37490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57255e+03 2.45062e+04 1.80057e+04 1.67604e+02 3.30814e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53239e+04 -2.26090e+03 -2.58852e+05 5.96789e+02 -1.44632e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46202e+04 -9.00119e+04 6.27363e+05 2.92359e+02 -3.13325e+02 Constr. rmsd 2.93714e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18745999 vol min/aver 0.337! load imb.: force 10.3% pme mesh/force 1.082 Step Time 18746000 37492.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39230e+03 2.40299e+04 1.78472e+04 1.64751e+02 3.36367e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58787e+04 -2.08218e+03 -2.59659e+05 6.25851e+02 -1.45439e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56706e+04 -8.97683e+04 6.27455e+05 2.97981e+02 -2.15576e-01 Constr. rmsd 3.07944e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18746999 vol min/aver 0.327! load imb.: force 11.2% pme mesh/force 1.081 Step Time 18747000 37494.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45411e+03 2.41580e+04 1.78741e+04 1.85066e+02 3.46218e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56514e+04 -2.00280e+03 -2.59203e+05 6.62255e+02 -1.44759e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50686e+04 -8.96905e+04 6.27427e+05 2.94759e+02 -2.90172e+02 Constr. rmsd 3.01892e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18747999 vol min/aver 0.326! load imb.: force 7.6% pme mesh/force 1.095 Step Time 18748000 37496.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62556e+03 2.41781e+04 1.79913e+04 1.75439e+02 3.42835e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58168e+04 -2.00713e+03 -2.59524e+05 6.17752e+02 -1.44698e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54349e+04 -8.92634e+04 6.27426e+05 2.96719e+02 1.21949e+02 Constr. rmsd 3.08609e-06 DD step 18748999 vol min/aver 0.313 load imb.: force 11.3% pme mesh/force 1.111 Step Time 18749000 37498.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59372e+03 2.40324e+04 1.79673e+04 1.91470e+02 3.55858e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58725e+04 -2.33651e+03 -2.58773e+05 6.28581e+02 -1.44265e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41714e+04 -9.00934e+04 6.27549e+05 2.89956e+02 1.95697e+02 Constr. rmsd 2.85431e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18749999 vol min/aver 0.338! load imb.: force 9.1% pme mesh/force 1.109 Step Time 18750000 37500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44283e+03 2.43061e+04 1.78887e+04 1.83651e+02 3.47411e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57871e+04 -2.39747e+03 -2.58477e+05 5.82575e+02 -1.44209e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46995e+04 -8.95096e+04 6.27500e+05 2.92783e+02 2.41031e+02 Constr. rmsd 3.01993e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18750999 vol min/aver 0.308! load imb.: force 8.0% pme mesh/force 1.107 Step Time 18751000 37502.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38356e+03 2.41509e+04 1.80544e+04 1.89674e+02 3.51177e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60002e+04 -2.13106e+03 -2.59257e+05 6.69254e+02 -1.44428e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58527e+04 -8.85751e+04 6.27434e+05 2.98956e+02 1.21072e+02 Constr. rmsd 2.90452e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18751999 vol min/aver 0.337! load imb.: force 8.8% pme mesh/force 1.079 Step Time 18752000 37504.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48539e+03 2.41778e+04 1.77090e+04 1.47157e+02 3.29091e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59798e+04 -2.23165e+03 -2.59474e+05 5.97958e+02 -1.45317e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52213e+04 -9.00960e+04 6.27475e+05 2.95576e+02 -3.20607e+01 Constr. rmsd 2.88845e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18752999 vol min/aver 0.313! load imb.: force 8.8% pme mesh/force 1.098 Step Time 18753000 37506.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49386e+03 2.46000e+04 1.78988e+04 1.66870e+02 3.44601e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59151e+04 -2.70494e+03 -2.58325e+05 6.27402e+02 -1.43882e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50050e+04 -8.88770e+04 6.27592e+05 2.94418e+02 -4.20862e+02 Constr. rmsd 3.07526e-06 DD step 18753999 vol min/aver 0.297 load imb.: force 14.7% pme mesh/force 1.059 Step Time 18754000 37508.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58612e+03 2.38301e+04 1.80212e+04 1.58670e+02 3.40530e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61513e+04 -2.79194e+03 -2.58850e+05 6.36159e+02 -1.44853e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57064e+04 -8.91467e+04 6.27615e+05 2.98173e+02 -5.44321e+02 Constr. rmsd 3.10331e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18754999 vol min/aver 0.288! load imb.: force 8.8% pme mesh/force 1.110 Step Time 18755000 37510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49278e+03 2.45974e+04 1.77509e+04 2.11812e+02 3.44460e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60117e+04 -1.71059e+03 -2.59566e+05 6.18149e+02 -1.44149e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43352e+04 -8.98136e+04 6.27669e+05 2.90833e+02 1.84982e+02 Constr. rmsd 2.94158e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18755999 vol min/aver 0.313! load imb.: force 8.2% pme mesh/force 1.102 Step Time 18756000 37512.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58578e+03 2.44507e+04 1.80149e+04 1.61116e+02 3.40493e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60104e+04 -2.28218e+03 -2.59118e+05 6.13289e+02 -1.44159e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56356e+04 -8.85237e+04 6.27718e+05 2.97794e+02 3.93675e+01 Constr. rmsd 3.04338e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18756999 vol min/aver 0.288! load imb.: force 10.7% pme mesh/force 1.085 Step Time 18757000 37514.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59573e+03 2.45086e+04 1.78192e+04 1.89794e+02 3.44757e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58936e+04 -2.53343e+03 -2.58152e+05 6.27025e+02 -1.43604e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51526e+04 -8.84513e+04 6.27727e+05 2.95208e+02 -4.44334e+02 Constr. rmsd 2.96802e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18757999 vol min/aver 0.248! load imb.: force 13.0% pme mesh/force 1.118 Step Time 18758000 37516.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45417e+03 2.44475e+04 1.78727e+04 1.70632e+02 3.37121e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60018e+04 -2.83615e+03 -2.57985e+05 6.84917e+02 -1.43818e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52614e+04 -8.85570e+04 6.27736e+05 2.95791e+02 -2.02409e+02 Constr. rmsd 3.06549e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18758999 vol min/aver 0.260! load imb.: force 11.0% pme mesh/force 1.122 Step Time 18759000 37518.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64189e+03 2.44572e+04 1.77809e+04 2.16421e+02 3.36899e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61580e+04 -2.20455e+03 -2.58442e+05 6.29702e+02 -1.43393e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53409e+04 -8.80524e+04 6.27775e+05 2.96216e+02 -6.07751e+02 Constr. rmsd 3.06142e-06 DD step 18759999 vol min/aver 0.267 load imb.: force 10.4% pme mesh/force 1.089 Step Time 18760000 37520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26904e+03 2.45186e+04 1.77905e+04 1.67936e+02 3.45107e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58644e+04 -2.41774e+03 -2.58445e+05 6.27812e+02 -1.44174e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54452e+04 -8.87285e+04 6.27864e+05 2.96774e+02 5.11969e+02 Constr. rmsd 3.01763e-06 DD step 18760999 vol min/aver 0.282 load imb.: force 10.4% pme mesh/force 1.098 Step Time 18761000 37522.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48720e+03 2.44474e+04 1.78463e+04 2.11828e+02 3.56702e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61421e+04 -1.80579e+03 -2.59221e+05 5.83336e+02 -1.43742e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55732e+04 -8.81688e+04 6.28011e+05 2.97460e+02 5.41173e+02 Constr. rmsd 2.87357e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18761999 vol min/aver 0.306! load imb.: force 9.5% pme mesh/force 1.114 Step Time 18762000 37524.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49635e+03 2.44086e+04 1.80195e+04 1.60134e+02 3.49816e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60541e+04 -2.34272e+03 -2.59573e+05 6.61364e+02 -1.44617e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54381e+04 -8.91789e+04 6.28063e+05 2.96737e+02 1.91316e+02 Constr. rmsd 2.93186e-06 DD step 18762999 vol min/aver 0.307 load imb.: force 10.1% pme mesh/force 1.127 Step Time 18763000 37526.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35147e+03 2.46297e+04 1.78176e+04 1.57342e+02 3.51122e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58785e+04 -2.95160e+03 -2.57852e+05 6.04946e+02 -1.43853e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55477e+04 -8.83054e+04 6.28193e+05 2.97323e+02 2.31426e+02 Constr. rmsd 3.04615e-06 DD step 18763999 vol min/aver 0.324 load imb.: force 10.5% pme mesh/force 1.120 Step Time 18764000 37528.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68867e+03 2.46236e+04 1.78346e+04 1.49649e+02 3.59584e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61878e+04 -2.55958e+03 -2.59051e+05 6.29150e+02 -1.43901e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50615e+04 -8.88396e+04 6.28424e+05 2.94721e+02 4.82302e+02 Constr. rmsd 2.86933e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 18764999 vol min/aver 0.318! load imb.: force 10.3% pme mesh/force 1.112 Step Time 18765000 37530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53787e+03 2.44442e+04 1.79387e+04 1.74509e+02 3.40900e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58523e+04 -2.66799e+03 -2.58639e+05 6.48662e+02 -1.44302e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52092e+04 -8.90927e+04 6.28330e+05 2.95511e+02 -2.12795e+02 Constr. rmsd 3.04437e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18765999 vol min/aver 0.321! load imb.: force 13.0% pme mesh/force 1.100 Step Time 18766000 37532.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65236e+03 2.48236e+04 1.77873e+04 1.94009e+02 3.52401e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59965e+04 -1.83395e+03 -2.59163e+05 6.73685e+02 -1.43345e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47903e+04 -8.85550e+04 6.28364e+05 2.93269e+02 3.45759e+02 Constr. rmsd 2.86228e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18766999 vol min/aver 0.330! load imb.: force 9.7% pme mesh/force 1.124 Step Time 18767000 37534.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48802e+03 2.44616e+04 1.78536e+04 1.63048e+02 3.53862e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61354e+04 -2.83140e+03 -2.58487e+05 5.71556e+02 -1.44106e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52533e+04 -8.88528e+04 6.28346e+05 2.95747e+02 -4.48910e+01 Constr. rmsd 3.16268e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18767999 vol min/aver 0.328! load imb.: force 9.6% pme mesh/force 1.125 Step Time 18768000 37536.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55225e+03 2.42264e+04 1.77986e+04 2.12091e+02 3.43295e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60191e+04 -2.61864e+03 -2.59230e+05 6.78638e+02 -1.44929e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53712e+04 -8.95576e+04 6.28447e+05 2.96378e+02 2.07951e+02 Constr. rmsd 2.87520e-06 DD step 18768999 vol min/aver 0.344 load imb.: force 9.5% pme mesh/force 1.101 Step Time 18769000 37538.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45442e+03 2.40714e+04 1.78786e+04 1.99237e+02 3.29775e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57899e+04 -2.06830e+03 -2.59959e+05 5.96373e+02 -1.45740e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55918e+04 -9.01477e+04 6.28446e+05 2.97559e+02 1.43297e+02 Constr. rmsd 2.97069e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18769999 vol min/aver 0.339! load imb.: force 9.6% pme mesh/force 1.143 Step Time 18770000 37540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67644e+03 2.42925e+04 1.78514e+04 1.92893e+02 3.57314e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60359e+04 -2.14218e+03 -2.58888e+05 6.21349e+02 -1.43786e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54511e+04 -8.83352e+04 6.28407e+05 2.96806e+02 3.19685e+02 Constr. rmsd 3.14234e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18770999 vol min/aver 0.338! load imb.: force 9.3% pme mesh/force 1.111 Step Time 18771000 37542.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47738e+03 2.44887e+04 1.77315e+04 1.94113e+02 3.52961e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59739e+04 -2.40308e+03 -2.59331e+05 6.54822e+02 -1.44684e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55578e+04 -8.91260e+04 6.28367e+05 2.97377e+02 1.91745e+02 Constr. rmsd 3.05024e-06 DD step 18771999 vol min/aver 0.354 load imb.: force 10.4% pme mesh/force 1.113 Step Time 18772000 37544.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44415e+03 2.43086e+04 1.78894e+04 1.59488e+02 3.41053e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58060e+04 -2.71232e+03 -2.58193e+05 6.34802e+02 -1.44253e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53994e+04 -8.88532e+04 6.28314e+05 2.96530e+02 -1.84052e+02 Constr. rmsd 3.01966e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18772999 vol min/aver 0.345! load imb.: force 11.9% pme mesh/force 1.121 Step Time 18773000 37546.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49000e+03 2.40503e+04 1.78717e+04 2.24891e+02 3.46073e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60188e+04 -2.33410e+03 -2.58421e+05 6.76877e+02 -1.43961e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51021e+04 -8.88594e+04 6.28400e+05 2.94938e+02 4.60791e+01 Constr. rmsd 3.09286e-06 DD step 18773999 vol min/aver 0.330 load imb.: force 8.6% pme mesh/force 1.124 Step Time 18774000 37548.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66378e+03 2.47262e+04 1.77064e+04 2.00112e+02 3.51117e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62715e+04 -2.22192e+03 -2.58370e+05 6.18706e+02 -1.42894e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56255e+04 -8.72688e+04 6.28527e+05 2.97740e+02 4.01697e+02 Constr. rmsd 3.00304e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18774999 vol min/aver 0.341! load imb.: force 12.5% pme mesh/force 1.105 Step Time 18775000 37550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56168e+03 2.43604e+04 1.78548e+04 1.82002e+02 3.45430e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61791e+04 -2.48991e+03 -2.58900e+05 6.37539e+02 -1.44160e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58751e+04 -8.82851e+04 6.28475e+05 2.99076e+02 8.47711e+01 Constr. rmsd 3.07427e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 18775999 vol min/aver 0.333! load imb.: force 12.8% pme mesh/force 1.113 Step Time 18776000 37552.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29988e+03 2.44023e+04 1.78263e+04 1.40194e+02 3.43168e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61838e+04 -1.85466e+03 -2.59690e+05 6.42402e+02 -1.44618e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52990e+04 -8.93186e+04 6.28440e+05 2.95992e+02 2.44542e+01 Constr. rmsd 2.93322e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 18776999 vol min/aver 0.331! load imb.: force 18.0% pme mesh/force 1.041 Step Time 18777000 37554.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40043e+03 2.42345e+04 1.76432e+04 2.03261e+02 3.34401e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61197e+04 -2.16848e+03 -2.59971e+05 6.45634e+02 -1.45549e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45307e+04 -9.10180e+04 6.28586e+05 2.91880e+02 1.01877e+02 Constr. rmsd 2.98519e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 18777999 vol min/aver 0.332! load imb.: force 9.9% pme mesh/force 1.103 Step Time 18778000 37556.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42212e+03 2.42707e+04 1.78696e+04 1.77568e+02 3.40425e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62077e+04 -2.76252e+03 -2.58930e+05 6.39915e+02 -1.44701e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45608e+04 -9.01403e+04 6.28740e+05 2.92041e+02 1.30212e+02 Constr. rmsd 2.97954e-06 DD step 18778999 vol min/aver 0.330 load imb.: force 10.3% pme mesh/force 1.130 Step Time 18779000 37558.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33336e+03 2.43730e+04 1.76890e+04 1.98632e+02 3.47430e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62340e+04 -2.52502e+03 -2.59109e+05 6.10419e+02 -1.44721e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50370e+04 -8.96840e+04 6.28806e+05 2.94590e+02 4.45764e+02 Constr. rmsd 2.99910e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18779999 vol min/aver 0.338! load imb.: force 9.8% pme mesh/force 1.159 Step Time 18780000 37560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51480e+03 2.43695e+04 1.78288e+04 2.11502e+02 3.54615e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62669e+04 -2.60669e+03 -2.58598e+05 6.50335e+02 -1.43816e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49319e+04 -8.88843e+04 6.28783e+05 2.94027e+02 4.96467e+01 Constr. rmsd 2.95237e-06 DD step 18780999 vol min/aver 0.316 load imb.: force 10.0% pme mesh/force 1.119 Step Time 18781000 37562.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39634e+03 2.42384e+04 1.79172e+04 1.71274e+02 3.50053e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60195e+04 -2.34284e+03 -2.58358e+05 6.31042e+02 -1.43827e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46323e+04 -8.91946e+04 6.28844e+05 2.92423e+02 4.60870e+02 Constr. rmsd 2.96614e-06 DD step 18781999 vol min/aver 0.338 load imb.: force 14.4% pme mesh/force 1.115 Step Time 18782000 37564.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39217e+03 2.38883e+04 1.80454e+04 2.11644e+02 3.55604e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61837e+04 -3.10816e+03 -2.58091e+05 6.48639e+02 -1.44274e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58798e+04 -8.83938e+04 6.28833e+05 2.99101e+02 -5.65524e+01 Constr. rmsd 3.05805e-06 DD step 18782999 vol min/aver 0.348 load imb.: force 11.0% pme mesh/force 1.099 Step Time 18783000 37566.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38087e+03 2.41301e+04 1.79356e+04 1.82143e+02 3.49923e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62112e+04 -2.92224e+03 -2.58024e+05 5.78828e+02 -1.44028e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56070e+04 -8.84215e+04 6.28931e+05 2.97641e+02 5.23652e+02 Constr. rmsd 2.97248e-06 DD step 18783999 vol min/aver 0.340 load imb.: force 9.7% pme mesh/force 1.085 Step Time 18784000 37568.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34038e+03 2.43479e+04 1.79837e+04 1.65804e+02 3.52218e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62635e+04 -2.51345e+03 -2.59300e+05 6.65264e+02 -1.44525e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55014e+04 -8.90235e+04 6.29070e+05 2.97075e+02 3.30198e+02 Constr. rmsd 2.92065e-06 DD step 18784999 vol min/aver 0.345 load imb.: force 12.2% pme mesh/force 1.066 Step Time 18785000 37570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48877e+03 2.45833e+04 1.79430e+04 1.66641e+02 3.54873e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59385e+04 -2.43460e+03 -2.59013e+05 5.95808e+02 -1.44183e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48955e+04 -8.92871e+04 6.29203e+05 2.93832e+02 1.33966e+02 Constr. rmsd 2.84815e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 18785999 vol min/aver 0.326! load imb.: force 10.5% pme mesh/force 1.099 Step Time 18786000 37572.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33398e+03 2.38454e+04 1.79394e+04 1.74335e+02 3.48409e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61749e+04 -2.81969e+03 -2.58708e+05 6.29132e+02 -1.44946e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52606e+04 -8.96854e+04 6.29048e+05 2.95787e+02 1.89595e+02 Constr. rmsd 3.10346e-06 DD step 18786999 vol min/aver 0.354 load imb.: force 12.1% pme mesh/force 1.076 Step Time 18787000 37574.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42118e+03 2.44384e+04 1.79630e+04 1.97333e+02 3.38167e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60531e+04 -1.87542e+03 -2.59568e+05 6.06363e+02 -1.44383e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42477e+04 -9.01350e+04 6.29172e+05 2.90365e+02 1.11170e+02 Constr. rmsd 2.89051e-06 DD step 18787999 vol min/aver 0.342 load imb.: force 10.7% pme mesh/force 1.078 Step Time 18788000 37576.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.20026e+03 2.39450e+04 1.79272e+04 1.73818e+02 3.42785e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59214e+04 -1.65507e+03 -2.60838e+05 6.37541e+02 -1.46260e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47015e+04 -9.15588e+04 6.28999e+05 2.92794e+02 -1.14812e+02 Constr. rmsd 3.05441e-06 DD step 18788999 vol min/aver 0.358 load imb.: force 10.9% pme mesh/force 1.116 Step Time 18789000 37578.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50011e+03 2.40441e+04 1.78324e+04 1.85684e+02 3.40864e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61571e+04 -2.77907e+03 -2.59385e+05 6.33963e+02 -1.45402e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50765e+04 -9.03252e+04 6.29024e+05 2.94801e+02 2.17858e+01 Constr. rmsd 2.99512e-06 DD step 18789999 vol min/aver 0.328 load imb.: force 11.1% pme mesh/force 1.076 Step Time 18790000 37580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49898e+03 2.43474e+04 1.77482e+04 1.83840e+02 3.47859e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59802e+04 -1.81833e+03 -2.59747e+05 6.60643e+02 -1.44667e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55702e+04 -8.90971e+04 6.29016e+05 2.97444e+02 4.82178e+02 Constr. rmsd 2.91899e-06 DD step 18790999 vol min/aver 0.326 load imb.: force 10.8% pme mesh/force 1.094 Step Time 18791000 37582.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42485e+03 2.42722e+04 1.79130e+04 1.68427e+02 3.44198e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59148e+04 -2.89422e+03 -2.58297e+05 6.11367e+02 -1.44445e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46744e+04 -8.97704e+04 6.29048e+05 2.92649e+02 -8.66729e+01 Constr. rmsd 2.94122e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 18791999 vol min/aver 0.324! load imb.: force 13.6% pme mesh/force 1.098 Step Time 18792000 37584.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43531e+03 2.38454e+04 1.80690e+04 2.14913e+02 3.59603e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60494e+04 -2.28312e+03 -2.58775e+05 6.38945e+02 -1.44209e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54637e+04 -8.87449e+04 6.29079e+05 2.96874e+02 8.58551e+01 Constr. rmsd 3.05853e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18792999 vol min/aver 0.329! load imb.: force 10.5% pme mesh/force 1.085 Step Time 18793000 37586.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42939e+03 2.39124e+04 1.80193e+04 2.12875e+02 3.43935e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58785e+04 -2.76346e+03 -2.58361e+05 6.41691e+02 -1.44591e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48443e+04 -8.97465e+04 6.29117e+05 2.93558e+02 -1.55297e+01 Constr. rmsd 2.92669e-06 DD step 18793999 vol min/aver 0.319 load imb.: force 10.1% pme mesh/force 1.101 Step Time 18794000 37588.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41906e+03 2.37724e+04 1.79390e+04 1.84019e+02 3.61970e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58819e+04 -2.61305e+03 -2.58175e+05 6.11730e+02 -1.44360e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54252e+04 -8.89347e+04 6.29251e+05 2.96667e+02 -1.68043e+02 Constr. rmsd 3.10502e-06 DD step 18794999 vol min/aver 0.324 load imb.: force 10.6% pme mesh/force 1.069 Step Time 18795000 37590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48618e+03 2.44056e+04 1.82527e+04 2.06336e+02 3.38139e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58058e+04 -2.89415e+03 -2.58020e+05 6.42834e+02 -1.43734e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58197e+04 -8.79139e+04 6.29436e+05 2.98779e+02 -3.79580e+02 Constr. rmsd 2.92007e-06 DD step 18795999 vol min/aver 0.306 load imb.: force 13.4% pme mesh/force 1.094 Step Time 18796000 37592.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63431e+03 2.48061e+04 1.80455e+04 1.59683e+02 3.52760e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57495e+04 -3.24474e+03 -2.57310e+05 6.62550e+02 -1.42969e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59862e+04 -8.69829e+04 6.29454e+05 2.99671e+02 5.14706e+02 Constr. rmsd 3.03586e-06 DD step 18796999 vol min/aver 0.322 load imb.: force 12.3% pme mesh/force 1.064 Step Time 18797000 37594.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48902e+03 2.46460e+04 1.78031e+04 1.93565e+02 3.46890e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59301e+04 -2.71025e+03 -2.58374e+05 6.43174e+02 -1.43910e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57239e+04 -8.81862e+04 6.29455e+05 2.98266e+02 -9.40789e+01 Constr. rmsd 3.02854e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18797999 vol min/aver 0.333! load imb.: force 11.0% pme mesh/force 1.096 Step Time 18798000 37596.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63824e+03 2.43809e+04 1.79927e+04 1.55214e+02 3.47367e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57539e+04 -2.23735e+03 -2.58774e+05 6.48631e+02 -1.43968e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56450e+04 -8.83228e+04 6.29460e+05 2.97844e+02 2.23964e+02 Constr. rmsd 3.05889e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18798999 vol min/aver 0.348! load imb.: force 15.6% pme mesh/force 1.114 Step Time 18799000 37598.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49303e+03 2.39143e+04 1.80596e+04 1.86008e+02 3.51525e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59946e+04 -2.69796e+03 -2.58586e+05 6.32211e+02 -1.44489e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50948e+04 -8.93946e+04 6.29547e+05 2.94899e+02 -7.95932e+01 Constr. rmsd 2.92107e-06 DD step 18799999 vol min/aver 0.346 load imb.: force 11.4% pme mesh/force 1.093 Step Time 18800000 37600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50008e+03 2.43683e+04 1.79489e+04 1.66637e+02 3.38480e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57599e+04 -2.18936e+03 -2.59671e+05 6.32816e+02 -1.45099e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57556e+04 -8.93431e+04 6.29516e+05 2.98436e+02 -2.17468e+02 Constr. rmsd 3.08437e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 18800999 vol min/aver 0.366! load imb.: force 10.4% pme mesh/force 1.121 Step Time 18801000 37602.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44229e+03 2.41119e+04 1.78874e+04 1.67970e+02 3.46479e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59976e+04 -2.89768e+03 -2.58702e+05 6.49179e+02 -1.44879e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53155e+04 -8.95633e+04 6.29543e+05 2.96081e+02 2.30679e+01 Constr. rmsd 2.95029e-06 DD step 18801999 vol min/aver 0.339 load imb.: force 9.0% pme mesh/force 1.098 Step Time 18802000 37604.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33108e+03 2.39858e+04 1.78852e+04 1.76952e+02 3.49789e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59787e+04 -2.66772e+03 -2.58818e+05 6.04608e+02 -1.45026e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56623e+04 -8.93636e+04 6.29574e+05 2.97937e+02 3.25407e+02 Constr. rmsd 3.11088e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18802999 vol min/aver 0.347! load imb.: force 11.7% pme mesh/force 1.088 Step Time 18803000 37606.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65381e+03 2.43770e+04 1.79629e+04 2.38245e+02 3.33910e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56018e+04 -2.87832e+03 -2.57737e+05 6.16546e+02 -1.43826e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52140e+04 -8.86115e+04 6.29600e+05 2.95537e+02 -4.06189e+02 Constr. rmsd 3.09984e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18803999 vol min/aver 0.357! load imb.: force 10.7% pme mesh/force 1.088 Step Time 18804000 37608.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43870e+03 2.46875e+04 1.80693e+04 1.78849e+02 3.37378e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58498e+04 -1.57281e+03 -2.59358e+05 6.93413e+02 -1.43640e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54001e+04 -8.82396e+04 6.29566e+05 2.96533e+02 -2.17328e+02 Constr. rmsd 3.07284e-06 DD step 18804999 vol min/aver 0.346 load imb.: force 11.8% pme mesh/force 1.103 Step Time 18805000 37610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60564e+03 2.40582e+04 1.82620e+04 1.87784e+02 3.49835e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59557e+04 -2.68195e+03 -2.58123e+05 6.29314e+02 -1.43608e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52058e+04 -8.84024e+04 6.29652e+05 2.95493e+02 1.14238e+02 Constr. rmsd 3.02302e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18805999 vol min/aver 0.327! load imb.: force 10.7% pme mesh/force 1.088 Step Time 18806000 37612.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40376e+03 2.44172e+04 1.78512e+04 2.01118e+02 3.44311e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58580e+04 -2.15261e+03 -2.58900e+05 5.89377e+02 -1.44289e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54592e+04 -8.88294e+04 6.29565e+05 2.96850e+02 1.26114e+02 Constr. rmsd 2.94696e-06 DD step 18806999 vol min/aver 0.342 load imb.: force 12.8% pme mesh/force 1.096 Step Time 18807000 37614.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38529e+03 2.37982e+04 1.79339e+04 2.03903e+02 3.48013e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57970e+04 -2.44586e+03 -2.58622e+05 5.81606e+02 -1.44888e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54574e+04 -8.94306e+04 6.29574e+05 2.96840e+02 -1.02219e+02 Constr. rmsd 3.05307e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18807999 vol min/aver 0.312! load imb.: force 10.1% pme mesh/force 1.100 Step Time 18808000 37616.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46629e+03 2.40603e+04 1.80023e+04 2.10328e+02 3.41558e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55545e+04 -1.88584e+03 -2.59365e+05 6.07130e+02 -1.44934e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51142e+04 -8.98197e+04 6.29805e+05 2.95003e+02 2.68051e+02 Constr. rmsd 2.87511e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18808999 vol min/aver 0.323! load imb.: force 11.6% pme mesh/force 1.050 Step Time 18809000 37618.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43068e+03 2.41823e+04 1.78198e+04 1.81480e+02 3.37698e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56864e+04 -2.18316e+03 -2.58660e+05 6.12346e+02 -1.44554e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49990e+04 -8.95546e+04 6.29725e+05 2.94386e+02 1.05652e+02 Constr. rmsd 3.00231e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18809999 vol min/aver 0.313! load imb.: force 8.8% pme mesh/force 1.093 Step Time 18810000 37620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46310e+03 2.42697e+04 1.79658e+04 1.70228e+02 3.49587e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58990e+04 -2.67299e+03 -2.58293e+05 6.84035e+02 -1.44018e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47772e+04 -8.92406e+04 6.29794e+05 2.93199e+02 1.85521e+02 Constr. rmsd 3.01884e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18810999 vol min/aver 0.305! load imb.: force 12.4% pme mesh/force 1.102 Step Time 18811000 37622.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55435e+03 2.45632e+04 1.79374e+04 1.59787e+02 3.46207e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56593e+04 -2.47477e+03 -2.58145e+05 6.06393e+02 -1.43677e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47762e+04 -8.89012e+04 6.29831e+05 2.93194e+02 -2.01541e+02 Constr. rmsd 3.01696e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18811999 vol min/aver 0.331! load imb.: force 10.9% pme mesh/force 1.109 Step Time 18812000 37624.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34907e+03 2.44956e+04 1.80522e+04 2.28144e+02 3.43705e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55450e+04 -2.14815e+03 -2.58917e+05 6.60319e+02 -1.44298e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53967e+04 -8.89008e+04 6.29862e+05 2.96515e+02 -7.93656e+01 Constr. rmsd 2.94772e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18812999 vol min/aver 0.334! load imb.: force 11.0% pme mesh/force 1.102 Step Time 18813000 37626.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41709e+03 2.43369e+04 1.78920e+04 1.95749e+02 3.52399e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58817e+04 -2.23449e+03 -2.59213e+05 6.37495e+02 -1.44563e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52139e+04 -8.93487e+04 6.29823e+05 2.95537e+02 2.33594e+02 Constr. rmsd 2.92272e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18813999 vol min/aver 0.352! load imb.: force 9.7% pme mesh/force 1.053 Step Time 18814000 37628.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64522e+03 2.44759e+04 1.80326e+04 1.92780e+02 3.50421e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55499e+04 -2.23762e+03 -2.57902e+05 6.12014e+02 -1.43127e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57245e+04 -8.74022e+04 6.29863e+05 2.98270e+02 -1.24174e+02 Constr. rmsd 3.03734e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18814999 vol min/aver 0.351! load imb.: force 12.7% pme mesh/force 1.073 Step Time 18815000 37630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47597e+03 2.46159e+04 1.81081e+04 1.96681e+02 3.41735e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55068e+04 -2.49302e+03 -2.57915e+05 6.26320e+02 -1.43461e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58949e+04 -8.75662e+04 6.29895e+05 2.99182e+02 -3.43801e+02 Constr. rmsd 3.05333e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18815999 vol min/aver 0.356! load imb.: force 10.1% pme mesh/force 1.090 Step Time 18816000 37632.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45133e+03 2.48613e+04 1.78273e+04 1.78052e+02 3.38561e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55870e+04 -2.29228e+03 -2.58054e+05 6.04430e+02 -1.43451e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63018e+04 -8.71492e+04 6.29997e+05 3.01359e+02 -4.70838e+02 Constr. rmsd 3.09930e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18816999 vol min/aver 0.354! load imb.: force 8.8% pme mesh/force 1.078 Step Time 18817000 37634.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38914e+03 2.42559e+04 1.78985e+04 1.67750e+02 3.33787e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55258e+04 -2.48044e+03 -2.57489e+05 6.41978e+02 -1.43753e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58342e+04 -8.79184e+04 6.30068e+05 2.98857e+02 -8.18172e+01 Constr. rmsd 3.08411e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18817999 vol min/aver 0.353! load imb.: force 8.8% pme mesh/force 1.093 Step Time 18818000 37636.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41175e+03 2.42482e+04 1.78834e+04 1.82221e+02 3.53028e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54449e+04 -2.23143e+03 -2.57903e+05 6.22216e+02 -1.43812e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52568e+04 -8.85549e+04 6.30100e+05 2.95766e+02 1.34804e+02 Constr. rmsd 2.96365e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18818999 vol min/aver 0.370! load imb.: force 9.2% pme mesh/force 1.097 Step Time 18819000 37638.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54689e+03 2.42460e+04 1.79364e+04 1.72792e+02 3.36600e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55861e+04 -2.25864e+03 -2.58456e+05 6.31113e+02 -1.44229e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47400e+04 -8.94894e+04 6.30231e+05 2.93000e+02 1.18030e+01 Constr. rmsd 2.89045e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18819999 vol min/aver 0.333! load imb.: force 10.6% pme mesh/force 1.118 Step Time 18820000 37640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58842e+03 2.47697e+04 1.81796e+04 1.49933e+02 3.53125e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55896e+04 -2.85044e+03 -2.58032e+05 6.23056e+02 -1.43451e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59464e+04 -8.75048e+04 6.30132e+05 2.99457e+02 -1.20970e+02 Constr. rmsd 2.89703e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18820999 vol min/aver 0.341! load imb.: force 10.1% pme mesh/force 1.087 Step Time 18821000 37642.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51372e+03 2.43776e+04 1.78636e+04 1.80506e+02 3.36851e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53928e+04 -3.04375e+03 -2.57841e+05 6.30831e+02 -1.44557e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58014e+04 -8.87553e+04 6.30079e+05 2.98681e+02 -6.18007e+02 Constr. rmsd 3.11606e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18821999 vol min/aver 0.323! load imb.: force 15.2% pme mesh/force 1.076 Step Time 18822000 37644.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50053e+03 2.46984e+04 1.79110e+04 1.91924e+02 3.41106e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55944e+04 -2.22802e+03 -2.58846e+05 6.09585e+02 -1.44157e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53327e+04 -8.88240e+04 6.30414e+05 2.96172e+02 -2.56619e+02 Constr. rmsd 2.99343e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18822999 vol min/aver 0.328! load imb.: force 11.8% pme mesh/force 1.092 Step Time 18823000 37646.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36529e+03 2.42430e+04 1.79002e+04 1.74871e+02 3.42078e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59526e+04 -2.53113e+03 -2.58806e+05 6.16246e+02 -1.44664e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49434e+04 -8.97207e+04 6.30449e+05 2.94089e+02 2.63495e+02 Constr. rmsd 2.95516e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18823999 vol min/aver 0.332! load imb.: force 11.1% pme mesh/force 1.101 Step Time 18824000 37648.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55218e+03 2.45103e+04 1.77218e+04 1.85260e+02 3.42277e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56459e+04 -2.19005e+03 -2.59038e+05 6.21958e+02 -1.44568e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44827e+04 -9.00852e+04 6.30319e+05 2.91623e+02 -1.17163e+01 Constr. rmsd 2.96608e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18824999 vol min/aver 0.340! load imb.: force 7.6% pme mesh/force 1.120 Step Time 18825000 37650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25259e+03 2.42632e+04 1.79308e+04 1.76655e+02 3.40282e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56343e+04 -2.64426e+03 -2.58770e+05 6.24581e+02 -1.45129e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45407e+04 -9.05887e+04 6.30276e+05 2.91933e+02 -3.26613e+00 Constr. rmsd 2.80574e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18825999 vol min/aver 0.342! load imb.: force 10.9% pme mesh/force 1.114 Step Time 18826000 37652.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58634e+03 2.41086e+04 1.78975e+04 1.72109e+02 3.39791e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57605e+04 -2.58575e+03 -2.59062e+05 6.02440e+02 -1.45122e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46739e+04 -9.04483e+04 6.30446e+05 2.92646e+02 1.05130e+02 Constr. rmsd 2.99968e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18826999 vol min/aver 0.355! load imb.: force 11.9% pme mesh/force 1.083 Step Time 18827000 37654.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61725e+03 2.41894e+04 1.81228e+04 1.83464e+02 3.45346e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58788e+04 -1.82199e+03 -2.59568e+05 6.40602e+02 -1.44304e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50688e+04 -8.92351e+04 6.30454e+05 2.94760e+02 2.53207e+02 Constr. rmsd 3.07878e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18827999 vol min/aver 0.351! load imb.: force 12.9% pme mesh/force 1.134 Step Time 18828000 37656.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47652e+03 2.38565e+04 1.80895e+04 1.43197e+02 3.53712e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58571e+04 -2.45108e+03 -2.58405e+05 6.21533e+02 -1.44274e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56876e+04 -8.85866e+04 6.30345e+05 2.98072e+02 -1.80329e+02 Constr. rmsd 3.03064e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 18828999 vol min/aver 0.352! load imb.: force 11.0% pme mesh/force 1.105 Step Time 18829000 37658.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53383e+03 2.45843e+04 1.78889e+04 1.76363e+02 3.48499e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57095e+04 -2.56434e+03 -2.58180e+05 6.32202e+02 -1.43734e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54598e+04 -8.82746e+04 6.30307e+05 2.96853e+02 -6.93875e+01 Constr. rmsd 3.15478e-06 DD step 18829999 vol min/aver 0.345 load imb.: force 9.7% pme mesh/force 1.109 Step Time 18830000 37660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51491e+03 2.44866e+04 1.78686e+04 1.98871e+02 3.47947e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56691e+04 -2.75855e+03 -2.57377e+05 6.17644e+02 -1.43301e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55732e+04 -8.77275e+04 6.30322e+05 2.97460e+02 1.30929e+02 Constr. rmsd 3.07282e-06 DD step 18830999 vol min/aver 0.349 load imb.: force 15.5% pme mesh/force 1.055 Step Time 18831000 37662.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68849e+03 2.44890e+04 1.78595e+04 1.77496e+02 3.46883e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56695e+04 -1.87891e+03 -2.59002e+05 6.52992e+02 -1.43875e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62315e+04 -8.76439e+04 6.30476e+05 3.00983e+02 -4.95774e+01 Constr. rmsd 3.08709e-06 DD step 18831999 vol min/aver 0.349 load imb.: force 18.5% pme mesh/force 1.087 Step Time 18832000 37664.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48210e+03 2.41986e+04 1.79623e+04 1.72686e+02 3.44458e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58275e+04 -2.42297e+03 -2.58092e+05 6.32976e+02 -1.43794e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56223e+04 -8.81715e+04 6.30393e+05 2.97723e+02 -1.57367e+02 Constr. rmsd 3.07309e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18832999 vol min/aver 0.342! load imb.: force 8.9% pme mesh/force 1.109 Step Time 18833000 37666.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36605e+03 2.46614e+04 1.78841e+04 2.19788e+02 3.54720e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59385e+04 -2.74580e+03 -2.57753e+05 6.15695e+02 -1.43266e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43307e+04 -8.89350e+04 6.30651e+05 2.90809e+02 2.11056e+02 Constr. rmsd 2.96768e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18833999 vol min/aver 0.334! load imb.: force 10.9% pme mesh/force 1.070 Step Time 18834000 37668.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54823e+03 2.38987e+04 1.79827e+04 1.97715e+02 3.50202e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57878e+04 -1.95121e+03 -2.58841e+05 5.77987e+02 -1.44297e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53584e+04 -8.89385e+04 6.30513e+05 2.96310e+02 1.98215e+02 Constr. rmsd 3.00221e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18834999 vol min/aver 0.342! load imb.: force 9.7% pme mesh/force 1.101 Step Time 18835000 37670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33816e+03 2.40807e+04 1.79864e+04 1.85082e+02 3.53930e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56997e+04 -1.58913e+03 -2.58977e+05 5.82846e+02 -1.44154e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48571e+04 -8.92968e+04 6.30682e+05 2.93627e+02 5.51721e+01 Constr. rmsd 3.02065e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18835999 vol min/aver 0.321! load imb.: force 11.0% pme mesh/force 1.091 Step Time 18836000 37672.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37462e+03 2.40972e+04 1.79795e+04 1.94614e+02 3.48858e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56684e+04 -2.41127e+03 -2.58383e+05 6.57518e+02 -1.44334e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48325e+04 -8.95010e+04 6.30778e+05 2.93495e+02 3.87992e+00 Constr. rmsd 3.01971e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 18836999 vol min/aver 0.323! load imb.: force 12.1% pme mesh/force 1.106 Step Time 18837000 37674.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39835e+03 2.44409e+04 1.79499e+04 1.83060e+02 3.55143e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58538e+04 -2.69457e+03 -2.58760e+05 6.60823e+02 -1.44416e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56412e+04 -8.87747e+04 6.30917e+05 2.97824e+02 8.02340e+01 Constr. rmsd 3.10843e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18837999 vol min/aver 0.344! load imb.: force 9.4% pme mesh/force 1.066 Step Time 18838000 37676.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49237e+03 2.43884e+04 1.79432e+04 1.87531e+02 3.37722e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59621e+04 -2.35154e+03 -2.59043e+05 6.40601e+02 -1.44403e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52548e+04 -8.91478e+04 6.30905e+05 2.95756e+02 -2.44544e+01 Constr. rmsd 2.99233e-06 DD step 18838999 vol min/aver 0.349 load imb.: force 8.9% pme mesh/force 1.122 Step Time 18839000 37678.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42658e+03 2.45063e+04 1.78675e+04 2.05476e+02 3.39224e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58711e+04 -2.66532e+03 -2.58571e+05 6.25019e+02 -1.44342e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48041e+04 -8.95380e+04 6.31000e+05 2.93343e+02 -8.14274e+01 Constr. rmsd 2.91458e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18839999 vol min/aver 0.328! load imb.: force 12.1% pme mesh/force 1.085 Step Time 18840000 37680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61984e+03 2.46048e+04 1.80255e+04 2.05536e+02 3.48116e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57505e+04 -2.90439e+03 -2.57942e+05 6.22841e+02 -1.43536e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44132e+04 -8.91230e+04 6.30987e+05 2.91250e+02 -3.84236e+02 Constr. rmsd 3.11096e-06 DD step 18840999 vol min/aver 0.328 load imb.: force 15.3% pme mesh/force 1.092 Step Time 18841000 37682.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31460e+03 2.40728e+04 1.79205e+04 1.85007e+02 3.46168e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58510e+04 -2.31841e+03 -2.59298e+05 6.16046e+02 -1.45194e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45210e+04 -9.06734e+04 6.30876e+05 2.91828e+02 1.03783e+02 Constr. rmsd 3.05726e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 18841999 vol min/aver 0.334! load imb.: force 12.0% pme mesh/force 1.054 Step Time 18842000 37684.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50734e+03 2.41571e+04 1.76526e+04 2.29124e+02 3.40291e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59285e+04 -2.39791e+03 -2.59025e+05 5.96189e+02 -1.44949e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47997e+04 -9.01494e+04 6.31027e+05 2.93320e+02 -2.93692e+02 Constr. rmsd 3.06904e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18842999 vol min/aver 0.325! load imb.: force 11.5% pme mesh/force 1.091 Step Time 18843000 37686.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54029e+03 2.42185e+04 1.80485e+04 1.87013e+02 3.41517e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60339e+04 -2.02904e+03 -2.59590e+05 6.31577e+02 -1.44544e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47277e+04 -8.98159e+04 6.31073e+05 2.92934e+02 1.04459e+02 Constr. rmsd 2.91567e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18843999 vol min/aver 0.318! load imb.: force 11.4% pme mesh/force 1.081 Step Time 18844000 37688.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42371e+03 2.43213e+04 1.79165e+04 2.53468e+02 3.45902e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60964e+04 -2.48677e+03 -2.58739e+05 6.14059e+02 -1.44141e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54015e+04 -8.87397e+04 6.31138e+05 2.96541e+02 -1.15590e+02 Constr. rmsd 2.98816e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18844999 vol min/aver 0.359! load imb.: force 12.9% pme mesh/force 1.076 Step Time 18845000 37690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48891e+03 2.44661e+04 1.78013e+04 2.15777e+02 3.46204e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62012e+04 -2.37039e+03 -2.58890e+05 6.59321e+02 -1.43966e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51707e+04 -8.87950e+04 6.31045e+05 2.95305e+02 5.78506e+01 Constr. rmsd 3.00342e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18845999 vol min/aver 0.346! load imb.: force 13.2% pme mesh/force 1.103 Step Time 18846000 37692.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50984e+03 2.47632e+04 1.78773e+04 1.76497e+02 3.40564e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59115e+04 -2.51521e+03 -2.58579e+05 6.16860e+02 -1.43834e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53023e+04 -8.85314e+04 6.31086e+05 2.96009e+02 1.29785e+02 Constr. rmsd 2.95277e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18846999 vol min/aver 0.325! load imb.: force 10.9% pme mesh/force 1.073 Step Time 18847000 37694.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46520e+03 2.42207e+04 1.79836e+04 1.82092e+02 3.34631e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59155e+04 -2.44660e+03 -2.58135e+05 6.55813e+02 -1.43813e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49895e+04 -8.88233e+04 6.31096e+05 2.94336e+02 -4.63326e+02 Constr. rmsd 2.97418e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18847999 vol min/aver 0.336! load imb.: force 12.0% pme mesh/force 1.075 Step Time 18848000 37696.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48509e+03 2.42918e+04 1.79517e+04 1.76075e+02 3.41473e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59131e+04 -2.38168e+03 -2.58129e+05 6.73307e+02 -1.43605e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58942e+04 -8.77111e+04 6.31149e+05 2.99178e+02 -2.82424e+02 Constr. rmsd 3.18612e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 18848999 vol min/aver 0.349! load imb.: force 10.6% pme mesh/force 1.088 Step Time 18849000 37698.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41667e+03 2.45936e+04 1.78404e+04 1.88801e+02 3.55461e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61982e+04 -2.48093e+03 -2.58894e+05 6.05554e+02 -1.43977e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56670e+04 -8.83101e+04 6.31316e+05 2.97962e+02 1.61059e+02 Constr. rmsd 2.97729e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18849999 vol min/aver 0.360! load imb.: force 12.9% pme mesh/force 1.088 Step Time 18850000 37700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57084e+03 2.46894e+04 1.80256e+04 1.88585e+02 3.57445e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61101e+04 -2.07197e+03 -2.58616e+05 6.34839e+02 -1.42894e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53682e+04 -8.75261e+04 6.31364e+05 2.96362e+02 1.81091e+02 Constr. rmsd 3.10223e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 18850999 vol min/aver 0.337! load imb.: force 9.4% pme mesh/force 1.119 Step Time 18851000 37702.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47140e+03 2.44446e+04 1.79636e+04 2.23586e+02 3.41410e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57350e+04 -2.36711e+03 -2.57954e+05 6.66984e+02 -1.43402e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55528e+04 -8.78493e+04 6.31224e+05 2.97350e+02 -5.36359e+02 Constr. rmsd 3.10256e-06 DD step 18851999 vol min/aver 0.349 load imb.: force 9.2% pme mesh/force 1.131 Step Time 18852000 37704.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54348e+03 2.45059e+04 1.79984e+04 1.89460e+02 3.54220e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60439e+04 -2.47533e+03 -2.57764e+05 6.35853e+02 -1.42780e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60262e+04 -8.67539e+04 6.31376e+05 2.99885e+02 1.00445e+02 Constr. rmsd 2.90216e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18852999 vol min/aver 0.347! load imb.: force 13.4% pme mesh/force 1.105 Step Time 18853000 37706.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44632e+03 2.44719e+04 1.80922e+04 1.98436e+02 3.47939e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56271e+04 -2.22968e+03 -2.58478e+05 6.82686e+02 -1.43709e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55503e+04 -8.81591e+04 6.31402e+05 2.97337e+02 -7.24866e+01 Constr. rmsd 2.96614e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18853999 vol min/aver 0.336! load imb.: force 10.3% pme mesh/force 1.132 Step Time 18854000 37708.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45934e+03 2.42095e+04 1.78801e+04 2.08892e+02 3.49428e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58877e+04 -1.44603e+03 -2.59069e+05 5.91472e+02 -1.43784e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56826e+04 -8.81010e+04 6.31461e+05 2.98045e+02 3.12306e+02 Constr. rmsd 2.90821e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18854999 vol min/aver 0.336! load imb.: force 10.7% pme mesh/force 1.129 Step Time 18855000 37710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53040e+03 2.42977e+04 1.79500e+04 1.66841e+02 3.40745e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58631e+04 -1.99443e+03 -2.58592e+05 5.98334e+02 -1.43772e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50792e+04 -8.86932e+04 6.31208e+05 2.94816e+02 -4.06383e+01 Constr. rmsd 3.08591e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18855999 vol min/aver 0.347! load imb.: force 12.7% pme mesh/force 1.080 Step Time 18856000 37712.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42621e+03 2.47138e+04 1.79073e+04 1.66083e+02 3.47263e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60666e+04 -1.74539e+03 -2.58930e+05 6.54325e+02 -1.43268e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58548e+04 -8.74137e+04 6.31319e+05 2.98967e+02 2.16399e+02 Constr. rmsd 3.13855e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 18856999 vol min/aver 0.350! load imb.: force 8.0% pme mesh/force 1.128 Step Time 18857000 37714.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50266e+03 2.44511e+04 1.79773e+04 1.95711e+02 3.43778e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61007e+04 -2.27624e+03 -2.58325e+05 6.23660e+02 -1.43313e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50066e+04 -8.83060e+04 6.31404e+05 2.94427e+02 7.09599e+01 Constr. rmsd 2.91616e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 18857999 vol min/aver 0.350! load imb.: force 10.0% pme mesh/force 1.099 Step Time 18858000 37716.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33413e+03 2.41565e+04 1.82654e+04 1.90352e+02 3.53793e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57393e+04 -1.67787e+03 -2.59059e+05 6.02579e+02 -1.43910e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54743e+04 -8.84361e+04 6.31385e+05 2.96931e+02 3.06740e+02 Constr. rmsd 2.96179e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18858999 vol min/aver 0.347! load imb.: force 10.4% pme mesh/force 1.084 Step Time 18859000 37718.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33241e+03 2.41679e+04 1.80588e+04 1.93791e+02 3.43291e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57300e+04 -2.43393e+03 -2.57800e+05 6.13952e+02 -1.43704e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49311e+04 -8.87729e+04 6.31496e+05 2.94023e+02 2.56312e+02 Constr. rmsd 2.88788e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18859999 vol min/aver 0.362! load imb.: force 10.1% pme mesh/force 1.106 Step Time 18860000 37720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50970e+03 2.45338e+04 1.81501e+04 1.70964e+02 3.46423e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58016e+04 -2.36729e+03 -2.58309e+05 6.41585e+02 -1.43405e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58070e+04 -8.75977e+04 6.31619e+05 2.98711e+02 3.26262e+01 Constr. rmsd 2.92787e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18860999 vol min/aver 0.348! load imb.: force 12.1% pme mesh/force 1.068 Step Time 18861000 37722.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47447e+03 2.46844e+04 1.79867e+04 1.91167e+02 3.47096e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60072e+04 -1.41832e+03 -2.59532e+05 6.36776e+02 -1.43498e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54797e+04 -8.80186e+04 6.31724e+05 2.96959e+02 4.56183e+02 Constr. rmsd 2.90493e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18861999 vol min/aver 0.335! load imb.: force 10.7% pme mesh/force 1.137 Step Time 18862000 37724.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62200e+03 2.42734e+04 1.81165e+04 2.14178e+02 3.51105e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57556e+04 -2.22907e+03 -2.58026e+05 6.44855e+02 -1.43118e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57571e+04 -8.73608e+04 6.31556e+05 2.98444e+02 3.20132e+02 Constr. rmsd 2.96177e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18862999 vol min/aver 0.319! load imb.: force 13.9% pme mesh/force 1.123 Step Time 18863000 37726.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44577e+03 2.44099e+04 1.76180e+04 2.06629e+02 3.53374e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59299e+04 -2.24546e+03 -2.58671e+05 6.52958e+02 -1.44119e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50357e+04 -8.90833e+04 6.31747e+05 2.94583e+02 1.97586e+02 Constr. rmsd 2.98554e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18863999 vol min/aver 0.316! load imb.: force 9.6% pme mesh/force 1.087 Step Time 18864000 37728.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54236e+03 2.41452e+04 1.78313e+04 2.08645e+02 3.40603e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60280e+04 -2.40341e+03 -2.58519e+05 6.75913e+02 -1.44085e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47356e+04 -8.93498e+04 6.31634e+05 2.92976e+02 -1.35388e+02 Constr. rmsd 2.89956e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18864999 vol min/aver 0.338! load imb.: force 10.9% pme mesh/force 1.088 Step Time 18865000 37730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38706e+03 2.44600e+04 1.77850e+04 1.76841e+02 3.46609e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58986e+04 -1.71220e+03 -2.60265e+05 6.25880e+02 -1.45178e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50282e+04 -9.01496e+04 6.31848e+05 2.94543e+02 4.48066e+00 Constr. rmsd 2.93091e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18865999 vol min/aver 0.374! load imb.: force 10.1% pme mesh/force 1.082 Step Time 18866000 37732.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50683e+03 2.41859e+04 1.77505e+04 2.00238e+02 3.40313e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58277e+04 -2.71543e+03 -2.58727e+05 6.39126e+02 -1.44929e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53306e+04 -8.95979e+04 6.31984e+05 2.96161e+02 -1.09439e+02 Constr. rmsd 3.07194e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 18866999 vol min/aver 0.361! load imb.: force 9.5% pme mesh/force 1.129 Step Time 18867000 37734.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57321e+03 2.40026e+04 1.79072e+04 1.84944e+02 3.41379e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57331e+04 -2.34024e+03 -2.58850e+05 7.02417e+02 -1.44673e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45711e+04 -9.01015e+04 6.32061e+05 2.92096e+02 1.38361e+02 Constr. rmsd 2.93932e-06 DD step 18867999 vol min/aver 0.340 load imb.: force 8.6% pme mesh/force 1.089 Step Time 18868000 37736.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40331e+03 2.44886e+04 1.79425e+04 1.73029e+02 3.47351e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59136e+04 -2.39654e+03 -2.59169e+05 6.47807e+02 -1.44524e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48859e+04 -8.96377e+04 6.32204e+05 2.93781e+02 1.50234e+02 Constr. rmsd 3.04222e-06 DD step 18868999 vol min/aver 0.321 load imb.: force 11.6% pme mesh/force 1.044 Step Time 18869000 37738.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42495e+03 2.40918e+04 1.80034e+04 1.74715e+02 3.48560e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58246e+04 -1.89337e+03 -2.59259e+05 6.21948e+02 -1.44525e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47968e+04 -8.97284e+04 6.32158e+05 2.93304e+02 9.74884e+01 Constr. rmsd 2.92682e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18869999 vol min/aver 0.332! load imb.: force 11.3% pme mesh/force 1.096 Step Time 18870000 37740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52375e+03 2.44577e+04 1.79856e+04 1.58254e+02 3.48168e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57939e+04 -2.15312e+03 -2.59352e+05 6.54546e+02 -1.44450e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55161e+04 -8.89337e+04 6.32171e+05 2.97154e+02 1.09921e+02 Constr. rmsd 3.10637e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18870999 vol min/aver 0.310! load imb.: force 11.0% pme mesh/force 1.100 Step Time 18871000 37742.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50872e+03 2.41452e+04 1.78922e+04 2.22714e+02 3.37092e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55647e+04 -2.78169e+03 -2.57795e+05 6.22256e+02 -1.44250e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48386e+04 -8.94110e+04 6.32207e+05 2.93528e+02 -2.89281e+01 Constr. rmsd 3.03104e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18871999 vol min/aver 0.320! load imb.: force 10.0% pme mesh/force 1.086 Step Time 18872000 37744.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67252e+03 2.42955e+04 1.79127e+04 1.83711e+02 3.46040e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57314e+04 -2.53670e+03 -2.58581e+05 6.39240e+02 -1.44222e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48222e+04 -8.94002e+04 6.32204e+05 2.93440e+02 1.69818e+02 Constr. rmsd 2.87878e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18872999 vol min/aver 0.325! load imb.: force 11.1% pme mesh/force 1.086 Step Time 18873000 37746.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41636e+03 2.46601e+04 1.79428e+04 1.52936e+02 3.38774e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54916e+04 -2.56899e+03 -2.57800e+05 6.43640e+02 -1.43674e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50597e+04 -8.86139e+04 6.32324e+05 2.94711e+02 -1.10313e+02 Constr. rmsd 2.85619e-06 DD step 18873999 vol min/aver 0.337 load imb.: force 22.2% pme mesh/force 1.014 Step Time 18874000 37748.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32650e+03 2.41485e+04 1.79295e+04 2.05842e+02 3.41692e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56839e+04 -2.06396e+03 -2.58914e+05 6.08608e+02 -1.44659e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54800e+04 -8.91788e+04 6.32207e+05 2.96961e+02 2.93526e+02 Constr. rmsd 2.99358e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 18874999 vol min/aver 0.321! load imb.: force 9.2% pme mesh/force 1.128 Step Time 18875000 37750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29177e+03 2.41134e+04 1.79018e+04 1.99418e+02 3.43091e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56597e+04 -2.37164e+03 -2.59114e+05 6.39914e+02 -1.45248e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44161e+04 -9.08324e+04 6.32368e+05 2.91266e+02 -9.55782e+01 Constr. rmsd 3.00199e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18875999 vol min/aver 0.337! load imb.: force 9.1% pme mesh/force 1.148 Step Time 18876000 37752.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42261e+03 2.39187e+04 1.77325e+04 1.83782e+02 3.34622e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57375e+04 -2.05327e+03 -2.59559e+05 6.18303e+02 -1.45653e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46717e+04 -9.09813e+04 6.32419e+05 2.92634e+02 -3.92243e+02 Constr. rmsd 2.91395e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18876999 vol min/aver 0.345! load imb.: force 11.3% pme mesh/force 1.100 Step Time 18877000 37754.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43842e+03 2.41169e+04 1.79728e+04 1.58821e+02 3.51633e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57438e+04 -2.30421e+03 -2.59708e+05 6.06471e+02 -1.45458e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43948e+04 -9.10635e+04 6.32592e+05 2.91152e+02 3.71943e+02 Constr. rmsd 2.87466e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 18877999 vol min/aver 0.322! load imb.: force 10.4% pme mesh/force 1.125 Step Time 18878000 37756.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55633e+03 2.39749e+04 1.78816e+04 1.68807e+02 3.48611e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58876e+04 -2.16575e+03 -2.59121e+05 6.49417e+02 -1.44682e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50512e+04 -8.96309e+04 6.32495e+05 2.94666e+02 -1.57655e+02 Constr. rmsd 2.97147e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18878999 vol min/aver 0.334! load imb.: force 9.4% pme mesh/force 1.076 Step Time 18879000 37758.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59662e+03 2.45096e+04 1.79056e+04 1.88464e+02 3.41660e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57987e+04 -2.76159e+03 -2.58327e+05 6.36055e+02 -1.44037e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47676e+04 -8.92696e+04 6.32600e+05 2.93148e+02 -2.07985e+02 Constr. rmsd 2.93074e-06 DD step 18879999 vol min/aver 0.340 load imb.: force 11.5% pme mesh/force 1.069 Step Time 18880000 37760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54929e+03 2.47321e+04 1.79765e+04 1.99740e+02 3.45365e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57711e+04 -2.25105e+03 -2.58655e+05 6.07154e+02 -1.43617e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50952e+04 -8.85218e+04 6.32473e+05 2.94901e+02 -3.57397e+01 Constr. rmsd 2.89029e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 18880999 vol min/aver 0.327! load imb.: force 10.0% pme mesh/force 1.066 Step Time 18881000 37762.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62441e+03 2.42974e+04 1.79497e+04 1.91500e+02 3.47905e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57302e+04 -2.60218e+03 -2.58227e+05 6.10008e+02 -1.43947e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.66082e+04 -8.73389e+04 6.32495e+05 3.03000e+02 -8.41069e+01 Constr. rmsd 2.87680e-06 DD step 18881999 vol min/aver 0.324 load imb.: force 11.0% pme mesh/force 1.063 Step Time 18882000 37764.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42675e+03 2.43454e+04 1.81457e+04 2.16232e+02 3.48433e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54854e+04 -2.56570e+03 -2.58008e+05 6.46932e+02 -1.43823e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57910e+04 -8.80320e+04 6.32533e+05 2.98625e+02 -9.31536e+01 Constr. rmsd 3.00929e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 18882999 vol min/aver 0.333! load imb.: force 11.5% pme mesh/force 1.061 Step Time 18883000 37766.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53794e+03 2.45057e+04 1.79461e+04 2.10141e+02 3.46195e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56911e+04 -2.40968e+03 -2.58386e+05 6.32166e+02 -1.43811e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52589e+04 -8.85522e+04 6.32674e+05 2.95777e+02 6.99109e+01 Constr. rmsd 3.01880e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18883999 vol min/aver 0.326! load imb.: force 10.9% pme mesh/force 1.069 Step Time 18884000 37768.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56281e+03 2.46306e+04 1.80089e+04 1.80563e+02 3.45855e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53119e+04 -2.97225e+03 -2.57270e+05 6.25121e+02 -1.43464e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52407e+04 -8.82230e+04 6.32566e+05 2.95680e+02 -2.96174e+02 Constr. rmsd 3.05722e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 18884999 vol min/aver 0.312! load imb.: force 21.4% pme mesh/force 1.003 Step Time 18885000 37770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51819e+03 2.43686e+04 1.79592e+04 2.02075e+02 3.45673e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57153e+04 -2.58801e+03 -2.57656e+05 6.52404e+02 -1.43372e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55475e+04 -8.78241e+04 6.32568e+05 2.97322e+02 -2.70873e+01 Constr. rmsd 2.98788e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18885999 vol min/aver 0.315! load imb.: force 10.1% pme mesh/force 1.075 Step Time 18886000 37772.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42814e+03 2.43467e+04 1.79982e+04 2.04793e+02 3.43939e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55988e+04 -1.65625e+03 -2.59859e+05 6.13362e+02 -1.44886e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51561e+04 -8.97296e+04 6.32582e+05 2.95227e+02 1.98676e+02 Constr. rmsd 2.98837e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18886999 vol min/aver 0.326! load imb.: force 12.1% pme mesh/force 1.077 Step Time 18887000 37774.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38619e+03 2.42817e+04 1.80142e+04 2.01840e+02 3.45879e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57269e+04 -1.77639e+03 -2.58953e+05 6.27634e+02 -1.44032e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59591e+04 -8.80730e+04 6.32473e+05 2.99525e+02 8.03581e+01 Constr. rmsd 3.05897e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18887999 vol min/aver 0.340! load imb.: force 9.6% pme mesh/force 1.084 Step Time 18888000 37776.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54382e+03 2.45264e+04 1.79836e+04 2.00733e+02 3.50399e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57944e+04 -2.49768e+03 -2.58431e+05 6.41612e+02 -1.43734e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59036e+04 -8.78305e+04 6.32664e+05 2.99228e+02 5.41548e+01 Constr. rmsd 2.99585e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18888999 vol min/aver 0.340! load imb.: force 11.2% pme mesh/force 1.106 Step Time 18889000 37778.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55461e+03 2.45162e+04 1.81233e+04 2.11553e+02 3.50054e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57692e+04 -2.65959e+03 -2.58296e+05 6.25385e+02 -1.43655e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46537e+04 -8.90009e+04 6.32850e+05 2.92538e+02 -1.14832e+02 Constr. rmsd 2.92946e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18889999 vol min/aver 0.352! load imb.: force 9.3% pme mesh/force 1.106 Step Time 18890000 37780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54393e+03 2.41867e+04 1.79685e+04 2.06796e+02 3.38082e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55934e+04 -2.31239e+03 -2.58225e+05 6.12045e+02 -1.44046e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46049e+04 -8.94406e+04 6.32965e+05 2.92277e+02 1.87514e+01 Constr. rmsd 2.90686e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18890999 vol min/aver 0.370! load imb.: force 11.2% pme mesh/force 1.098 Step Time 18891000 37782.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51722e+03 2.43063e+04 1.79647e+04 1.93092e+02 3.36426e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57430e+04 -2.04779e+03 -2.59243e+05 6.11694e+02 -1.44591e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56061e+04 -8.89844e+04 6.33073e+05 2.97636e+02 -2.58716e+02 Constr. rmsd 3.06054e-06 DD step 18891999 vol min/aver 0.358 load imb.: force 12.1% pme mesh/force 1.080 Step Time 18892000 37784.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63039e+03 2.39610e+04 1.78474e+04 1.83325e+02 3.45621e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60540e+04 -2.51842e+03 -2.58419e+05 6.30113e+02 -1.44175e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46363e+04 -8.95390e+04 6.33022e+05 2.92445e+02 -2.39350e+02 Constr. rmsd 2.97519e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18892999 vol min/aver 0.349! load imb.: force 10.8% pme mesh/force 1.100 Step Time 18893000 37786.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54817e+03 2.42599e+04 1.76960e+04 1.65123e+02 3.42462e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58728e+04 -2.47870e+03 -2.58335e+05 6.22916e+02 -1.44224e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55803e+04 -8.86436e+04 6.32989e+05 2.97498e+02 -2.69730e+02 Constr. rmsd 3.14631e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18893999 vol min/aver 0.357! load imb.: force 10.7% pme mesh/force 1.069 Step Time 18894000 37788.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49912e+03 2.48589e+04 1.79014e+04 1.61512e+02 3.37920e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58400e+04 -2.46978e+03 -2.58427e+05 6.67060e+02 -1.43590e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60268e+04 -8.75629e+04 6.33035e+05 2.99888e+02 -1.35862e+02 Constr. rmsd 3.08189e-06 DD step 18894999 vol min/aver 0.355 load imb.: force 12.3% pme mesh/force 1.056 Step Time 18895000 37790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30269e+03 2.42713e+04 1.79218e+04 2.01445e+02 3.40112e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59359e+04 -2.62075e+03 -2.58681e+05 6.35790e+02 -1.44632e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53871e+04 -8.92447e+04 6.33148e+05 2.96464e+02 4.66457e+01 Constr. rmsd 3.10721e-06 DD step 18895999 vol min/aver 0.343 load imb.: force 9.6% pme mesh/force 1.134 Step Time 18896000 37792.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54167e+03 2.38762e+04 1.78851e+04 1.66510e+02 3.37386e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57174e+04 -2.25706e+03 -2.59672e+05 6.74577e+02 -1.45694e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50837e+04 -9.06099e+04 6.33307e+05 2.94840e+02 -6.41994e+00 Constr. rmsd 3.10066e-06 DD step 18896999 vol min/aver 0.346 load imb.: force 10.6% pme mesh/force 1.155 Step Time 18897000 37794.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31856e+03 2.41731e+04 1.78614e+04 2.24427e+02 3.50351e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60948e+04 -2.24713e+03 -2.59336e+05 6.27925e+02 -1.44779e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49209e+04 -8.98582e+04 6.33302e+05 2.93968e+02 4.65229e+02 Constr. rmsd 2.84474e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18897999 vol min/aver 0.333! load imb.: force 10.8% pme mesh/force 1.068 Step Time 18898000 37796.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44960e+03 2.45870e+04 1.79022e+04 1.88146e+02 3.44062e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57891e+04 -2.11499e+03 -2.58694e+05 5.91927e+02 -1.43861e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55622e+04 -8.82985e+04 6.33337e+05 2.97401e+02 2.74176e+02 Constr. rmsd 3.13658e-06 DD step 18898999 vol min/aver 0.337 load imb.: force 12.2% pme mesh/force 1.087 Step Time 18899000 37798.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64500e+03 2.46391e+04 1.80090e+04 2.11155e+02 3.34536e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56971e+04 -2.40177e+03 -2.57847e+05 6.83363e+02 -1.43019e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53463e+04 -8.76727e+04 6.33431e+05 2.96245e+02 5.07066e+01 Constr. rmsd 3.10171e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18899999 vol min/aver 0.333! load imb.: force 19.3% pme mesh/force 1.053 Step Time 18900000 37800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68893e+03 2.41672e+04 1.78627e+04 2.19048e+02 3.48098e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58823e+04 -2.56987e+03 -2.58890e+05 6.32760e+02 -1.44526e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53688e+04 -8.91576e+04 6.33255e+05 2.96365e+02 -1.50740e+02 Constr. rmsd 3.07181e-06 DD step 18900999 vol min/aver 0.347 load imb.: force 10.4% pme mesh/force 1.099 Step Time 18901000 37802.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63289e+03 2.44813e+04 1.77919e+04 1.33649e+02 3.43628e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59556e+04 -2.24112e+03 -2.58616e+05 6.43135e+02 -1.43782e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58843e+04 -8.78982e+04 6.33393e+05 2.99125e+02 -2.26372e+02 Constr. rmsd 3.00800e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18901999 vol min/aver 0.337! load imb.: force 10.5% pme mesh/force 1.131 Step Time 18902000 37804.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60873e+03 2.43384e+04 1.78399e+04 1.44602e+02 3.42004e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59921e+04 -2.42889e+03 -2.59049e+05 6.37290e+02 -1.44497e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53392e+04 -8.91576e+04 6.33513e+05 2.96207e+02 -3.45805e+01 Constr. rmsd 3.03559e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18902999 vol min/aver 0.334! load imb.: force 14.6% pme mesh/force 1.090 Step Time 18903000 37806.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34440e+03 2.44641e+04 1.80258e+04 1.97603e+02 3.61922e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56163e+04 -2.05566e+03 -2.59135e+05 6.44181e+02 -1.44279e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52738e+04 -8.90049e+04 6.33502e+05 2.95857e+02 2.65830e+02 Constr. rmsd 3.03475e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18903999 vol min/aver 0.351! load imb.: force 11.3% pme mesh/force 1.122 Step Time 18904000 37808.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54085e+03 2.45194e+04 1.76911e+04 1.84200e+02 3.30607e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58357e+04 -1.75049e+03 -2.59639e+05 6.02039e+02 -1.44711e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53676e+04 -8.93430e+04 6.33466e+05 2.96359e+02 4.12497e+01 Constr. rmsd 2.91707e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 18904999 vol min/aver 0.351! load imb.: force 10.3% pme mesh/force 1.108 Step Time 18905000 37810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50405e+03 2.43421e+04 1.80810e+04 2.49468e+02 3.50373e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58681e+04 -2.95990e+03 -2.58495e+05 6.56101e+02 -1.44250e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52549e+04 -8.89952e+04 6.33643e+05 2.95756e+02 -2.45169e+02 Constr. rmsd 2.91424e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 18905999 vol min/aver 0.364! load imb.: force 11.9% pme mesh/force 1.130 Step Time 18906000 37812.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49200e+03 2.43722e+04 1.80293e+04 2.16324e+02 3.47798e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59562e+04 -2.58747e+03 -2.58478e+05 6.56483e+02 -1.43865e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46749e+04 -8.91898e+04 6.33473e+05 2.92651e+02 4.03962e+02 Constr. rmsd 3.01299e-06 DD step 18906999 vol min/aver 0.363 load imb.: force 8.7% pme mesh/force 1.135 Step Time 18907000 37814.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50907e+03 2.44348e+04 1.78743e+04 2.18807e+02 3.47584e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58176e+04 -2.81339e+03 -2.58440e+05 6.25739e+02 -1.44297e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47683e+04 -8.95290e+04 6.33585e+05 2.93151e+02 -3.68577e+02 Constr. rmsd 2.96007e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18907999 vol min/aver 0.358! load imb.: force 11.5% pme mesh/force 1.117 Step Time 18908000 37816.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55992e+03 2.43830e+04 1.79775e+04 1.80188e+02 3.46869e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57528e+04 -2.48872e+03 -2.58632e+05 6.24568e+02 -1.44174e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49557e+04 -8.92180e+04 6.33681e+05 2.94155e+02 3.98542e+02 Constr. rmsd 3.10767e-06 DD step 18908999 vol min/aver 0.334 load imb.: force 13.4% pme mesh/force 1.123 Step Time 18909000 37818.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65001e+03 2.46206e+04 1.80386e+04 1.65790e+02 3.59184e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59080e+04 -3.10244e+03 -2.58273e+05 6.18589e+02 -1.43782e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56970e+04 -8.80850e+04 6.33605e+05 2.98123e+02 -7.80224e+01 Constr. rmsd 2.96282e-06 DD step 18909999 vol min/aver 0.354 load imb.: force 11.2% pme mesh/force 1.085 Step Time 18910000 37820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37335e+03 2.39998e+04 1.80510e+04 2.05541e+02 3.46038e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59837e+04 -1.90505e+03 -2.59144e+05 6.68064e+02 -1.44307e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52110e+04 -8.90960e+04 6.33562e+05 2.95521e+02 -7.61017e-01 Constr. rmsd 2.97715e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18910999 vol min/aver 0.372! load imb.: force 11.8% pme mesh/force 1.102 Step Time 18911000 37822.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33806e+03 2.44799e+04 1.79103e+04 1.85141e+02 3.49567e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58574e+04 -2.56981e+03 -2.58692e+05 6.69488e+02 -1.44326e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51106e+04 -8.92152e+04 6.33598e+05 2.94984e+02 1.13033e+02 Constr. rmsd 3.04882e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18911999 vol min/aver 0.348! load imb.: force 11.3% pme mesh/force 1.156 Step Time 18912000 37824.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43415e+03 2.44379e+04 1.79926e+04 2.20216e+02 3.48703e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57503e+04 -2.55604e+03 -2.58254e+05 6.33530e+02 -1.43855e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60812e+04 -8.77734e+04 6.33609e+05 3.00179e+02 -3.60744e+02 Constr. rmsd 3.09948e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18912999 vol min/aver 0.335! load imb.: force 11.0% pme mesh/force 1.150 Step Time 18913000 37826.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42389e+03 2.41528e+04 1.80120e+04 2.18170e+02 3.53249e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58602e+04 -2.01153e+03 -2.58841e+05 6.45121e+02 -1.44008e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57896e+04 -8.82185e+04 6.33634e+05 2.98618e+02 3.30923e+02 Constr. rmsd 3.04627e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18913999 vol min/aver 0.338! load imb.: force 13.2% pme mesh/force 1.104 Step Time 18914000 37828.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52251e+03 2.45873e+04 1.78988e+04 1.77976e+02 3.48053e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58857e+04 -2.21924e+03 -2.58344e+05 6.43753e+02 -1.43366e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57205e+04 -8.76458e+04 6.33711e+05 2.98248e+02 -3.45285e+02 Constr. rmsd 2.90043e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18914999 vol min/aver 0.325! load imb.: force 12.8% pme mesh/force 1.078 Step Time 18915000 37830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25739e+03 2.44121e+04 1.78393e+04 1.90385e+02 3.41726e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59986e+04 -1.95630e+03 -2.59322e+05 6.49543e+02 -1.44513e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46487e+04 -8.98645e+04 6.33805e+05 2.92511e+02 -1.94984e+02 Constr. rmsd 3.10099e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18915999 vol min/aver 0.327! load imb.: force 12.4% pme mesh/force 1.052 Step Time 18916000 37832.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48925e+03 2.44959e+04 1.78519e+04 1.85550e+02 3.51937e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59864e+04 -2.39014e+03 -2.58994e+05 6.54691e+02 -1.44201e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45416e+04 -8.96595e+04 6.33876e+05 2.91938e+02 2.03754e+02 Constr. rmsd 3.05546e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18916999 vol min/aver 0.329! load imb.: force 12.6% pme mesh/force 1.091 Step Time 18917000 37834.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53541e+03 2.40405e+04 1.79016e+04 2.04022e+02 3.44324e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58312e+04 -2.50550e+03 -2.59132e+05 6.63298e+02 -1.45018e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49058e+04 -9.01126e+04 6.33775e+05 2.93888e+02 -1.99446e+02 Constr. rmsd 3.01203e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 18917999 vol min/aver 0.348! load imb.: force 11.9% pme mesh/force 1.124 Step Time 18918000 37836.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45753e+03 2.41920e+04 1.78882e+04 2.07371e+02 3.38649e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56954e+04 -2.18969e+03 -2.58666e+05 6.39909e+02 -1.44389e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50233e+04 -8.93656e+04 6.33779e+05 2.94517e+02 -4.13275e+02 Constr. rmsd 2.86104e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18918999 vol min/aver 0.334! load imb.: force 8.9% pme mesh/force 1.134 Step Time 18919000 37838.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35970e+03 2.43894e+04 1.82019e+04 1.85012e+02 3.54562e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57361e+04 -2.22560e+03 -2.58534e+05 6.48477e+02 -1.43694e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55872e+04 -8.81064e+04 6.33797e+05 2.97535e+02 -3.12443e+01 Constr. rmsd 2.93867e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18919999 vol min/aver 0.337! load imb.: force 13.3% pme mesh/force 1.097 Step Time 18920000 37840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53071e+03 2.44837e+04 1.78421e+04 1.89322e+02 3.50778e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56810e+04 -2.71527e+03 -2.58436e+05 6.36463e+02 -1.44280e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58871e+04 -8.83933e+04 6.33950e+05 2.99140e+02 -4.65453e+01 Constr. rmsd 2.96409e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18920999 vol min/aver 0.341! load imb.: force 9.9% pme mesh/force 1.113 Step Time 18921000 37842.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55562e+03 2.40937e+04 1.80516e+04 1.76105e+02 3.47347e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55595e+04 -2.97172e+03 -2.57880e+05 6.23986e+02 -1.44317e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57398e+04 -8.85776e+04 6.33912e+05 2.98352e+02 -2.84159e+02 Constr. rmsd 3.13947e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18921999 vol min/aver 0.354! load imb.: force 13.0% pme mesh/force 1.050 Step Time 18922000 37844.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46700e+03 2.43826e+04 1.79867e+04 1.44661e+02 3.52868e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56786e+04 -2.29554e+03 -2.58822e+05 6.30370e+02 -1.44299e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48131e+04 -8.94863e+04 6.34023e+05 2.93391e+02 -5.17355e+01 Constr. rmsd 2.85797e-06 DD step 18922999 vol min/aver 0.373 load imb.: force 10.2% pme mesh/force 1.124 Step Time 18923000 37846.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40861e+03 2.45437e+04 1.80072e+04 2.06169e+02 3.44180e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56002e+04 -2.12558e+03 -2.58825e+05 6.59567e+02 -1.44083e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48511e+04 -8.92324e+04 6.33954e+05 2.93595e+02 -1.39438e+02 Constr. rmsd 3.03945e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18923999 vol min/aver 0.352! load imb.: force 8.7% pme mesh/force 1.073 Step Time 18924000 37848.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61373e+03 2.42620e+04 1.78132e+04 1.76209e+02 3.45820e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55333e+04 -2.04363e+03 -2.59190e+05 6.90672e+02 -1.44686e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50470e+04 -8.96394e+04 6.33976e+05 2.94643e+02 -2.13760e+02 Constr. rmsd 3.00424e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 18924999 vol min/aver 0.349! load imb.: force 10.9% pme mesh/force 1.121 Step Time 18925000 37850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50106e+03 2.43704e+04 1.79925e+04 1.85797e+02 3.41629e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53987e+04 -1.97502e+03 -2.59453e+05 6.62829e+02 -1.44900e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51065e+04 -8.97935e+04 6.34075e+05 2.94962e+02 2.52210e+01 Constr. rmsd 3.00166e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18925999 vol min/aver 0.324! load imb.: force 9.5% pme mesh/force 1.078 Step Time 18926000 37852.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38160e+03 2.39001e+04 1.77750e+04 1.73855e+02 3.55098e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55463e+04 -2.19758e+03 -2.59099e+05 6.01856e+02 -1.45366e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49960e+04 -9.03703e+04 6.34110e+05 2.94370e+02 -2.96877e+02 Constr. rmsd 2.88878e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18926999 vol min/aver 0.330! load imb.: force 8.8% pme mesh/force 1.093 Step Time 18927000 37854.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30702e+03 2.46005e+04 1.78599e+04 1.63771e+02 3.50546e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56799e+04 -2.29247e+03 -2.59483e+05 6.57633e+02 -1.45002e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46834e+04 -9.03184e+04 6.34188e+05 2.92697e+02 -2.56894e+00 Constr. rmsd 2.92880e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18927999 vol min/aver 0.350! load imb.: force 11.1% pme mesh/force 1.108 Step Time 18928000 37856.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62113e+03 2.43487e+04 1.79633e+04 2.07527e+02 3.37045e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.52180e+04 -2.55075e+03 -2.57838e+05 6.62951e+02 -1.43996e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49493e+04 -8.90471e+04 6.34108e+05 2.94120e+02 -4.02268e+02 Constr. rmsd 2.94694e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18928999 vol min/aver 0.331! load imb.: force 8.5% pme mesh/force 1.097 Step Time 18929000 37858.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63680e+03 2.45617e+04 1.78607e+04 2.05364e+02 3.43499e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56822e+04 -2.19881e+03 -2.58381e+05 6.42922e+02 -1.43555e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54007e+04 -8.81547e+04 6.34310e+05 2.96536e+02 -3.58070e+02 Constr. rmsd 2.99104e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18929999 vol min/aver 0.343! load imb.: force 14.3% pme mesh/force 1.075 Step Time 18930000 37860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53581e+03 2.45323e+04 1.78644e+04 2.05056e+02 3.48600e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59103e+04 -1.99428e+03 -2.58279e+05 6.50557e+02 -1.43089e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60323e+04 -8.70565e+04 6.34313e+05 2.99917e+02 1.38333e+02 Constr. rmsd 3.00716e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18930999 vol min/aver 0.333! load imb.: force 14.8% pme mesh/force 1.061 Step Time 18931000 37862.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60990e+03 2.42759e+04 1.78547e+04 1.71926e+02 3.46558e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56575e+04 -2.28464e+03 -2.58475e+05 6.76251e+02 -1.44048e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54300e+04 -8.86176e+04 6.34409e+05 2.96693e+02 -2.43623e+01 Constr. rmsd 2.83350e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 18931999 vol min/aver 0.350! load imb.: force 9.8% pme mesh/force 1.102 Step Time 18932000 37864.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42009e+03 2.46689e+04 1.76858e+04 2.09060e+02 3.44671e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57538e+04 -2.00338e+03 -2.58432e+05 6.49628e+02 -1.43601e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61418e+04 -8.74593e+04 6.34431e+05 3.00503e+02 3.11141e+02 Constr. rmsd 2.99198e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 18932999 vol min/aver 0.355! load imb.: force 9.8% pme mesh/force 1.063 Step Time 18933000 37866.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47417e+03 2.42871e+04 1.79278e+04 1.83449e+02 3.45977e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60390e+04 -2.60117e+03 -2.58539e+05 6.40107e+02 -1.44129e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55048e+04 -8.86245e+04 6.34553e+05 2.97094e+02 5.72518e+02 Constr. rmsd 2.95090e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18933999 vol min/aver 0.363! load imb.: force 13.0% pme mesh/force 1.057 Step Time 18934000 37868.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45257e+03 2.40706e+04 1.79390e+04 2.01061e+02 3.48952e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58462e+04 -1.78011e+03 -2.60014e+05 5.98897e+02 -1.45197e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56042e+04 -8.95924e+04 6.34585e+05 2.97625e+02 8.70336e+01 Constr. rmsd 3.01138e-06 DD step 18934999 vol min/aver 0.370 load imb.: force 9.1% pme mesh/force 1.113 Step Time 18935000 37870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45648e+03 2.43453e+04 1.78547e+04 2.13669e+02 3.31506e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57679e+04 -2.00369e+03 -2.59228e+05 6.53450e+02 -1.44625e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48329e+04 -8.97921e+04 6.34613e+05 2.93497e+02 -1.77581e+02 Constr. rmsd 2.89662e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18935999 vol min/aver 0.340! load imb.: force 9.4% pme mesh/force 1.127 Step Time 18936000 37872.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63199e+03 2.40347e+04 1.79247e+04 1.82101e+02 3.45022e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58563e+04 -1.97776e+03 -2.59470e+05 6.50509e+02 -1.44717e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57023e+04 -8.90146e+04 6.34793e+05 2.98151e+02 -7.09480e+00 Constr. rmsd 2.92687e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18936999 vol min/aver 0.336! load imb.: force 11.4% pme mesh/force 1.074 Step Time 18937000 37874.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51530e+03 2.45614e+04 1.77671e+04 2.15155e+02 3.56737e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59431e+04 -2.50462e+03 -2.57576e+05 6.84313e+02 -1.42827e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51210e+04 -8.77059e+04 6.34764e+05 2.95039e+02 2.83735e+02 Constr. rmsd 3.13352e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18937999 vol min/aver 0.345! load imb.: force 9.1% pme mesh/force 1.111 Step Time 18938000 37876.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59047e+03 2.40912e+04 1.79905e+04 2.10703e+02 3.42799e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58515e+04 -2.33820e+03 -2.58338e+05 6.39274e+02 -1.43874e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54513e+04 -8.84232e+04 6.34746e+05 2.96807e+02 -6.52723e+02 Constr. rmsd 3.03625e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18938999 vol min/aver 0.342! load imb.: force 15.0% pme mesh/force 1.016 Step Time 18939000 37878.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54429e+03 2.43919e+04 1.79010e+04 2.39772e+02 3.42644e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57339e+04 -2.26275e+03 -2.59175e+05 6.41858e+02 -1.44559e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51699e+04 -8.93888e+04 6.34815e+05 2.95301e+02 -1.30917e+02 Constr. rmsd 3.07397e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18939999 vol min/aver 0.320! load imb.: force 13.0% pme mesh/force 1.113 Step Time 18940000 37880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68237e+03 2.47437e+04 1.79480e+04 1.88927e+02 3.40642e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56910e+04 -2.47606e+03 -2.57939e+05 6.54624e+02 -1.43100e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55941e+04 -8.75057e+04 6.34762e+05 2.97572e+02 -2.01132e+02 Constr. rmsd 3.04514e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18940999 vol min/aver 0.327! load imb.: force 10.5% pme mesh/force 1.112 Step Time 18941000 37882.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44331e+03 2.44836e+04 1.79362e+04 1.86099e+02 3.53022e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58437e+04 -2.34539e+03 -2.58869e+05 6.53339e+02 -1.44138e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56836e+04 -8.84542e+04 6.34818e+05 2.98051e+02 2.45141e+01 Constr. rmsd 3.17019e-06 DD step 18941999 vol min/aver 0.313 load imb.: force 10.3% pme mesh/force 1.087 Step Time 18942000 37884.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.75060e+03 2.44952e+04 1.78673e+04 2.24927e+02 3.54322e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57718e+04 -2.31981e+03 -2.58525e+05 6.41933e+02 -1.43550e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55595e+04 -8.79903e+04 6.34908e+05 2.97387e+02 1.04281e+02 Constr. rmsd 2.85320e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18942999 vol min/aver 0.312! load imb.: force 13.5% pme mesh/force 1.134 Step Time 18943000 37886.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42143e+03 2.44903e+04 1.79280e+04 2.03993e+02 3.48840e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58213e+04 -2.86691e+03 -2.57746e+05 6.72007e+02 -1.43588e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46816e+04 -8.89059e+04 6.34779e+05 2.92687e+02 3.23730e+01 Constr. rmsd 2.87327e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18943999 vol min/aver 0.318! load imb.: force 11.9% pme mesh/force 1.116 Step Time 18944000 37888.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46651e+03 2.43879e+04 1.78221e+04 1.99399e+02 3.36151e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58850e+04 -2.14257e+03 -2.58883e+05 6.24521e+02 -1.44279e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55336e+04 -8.87452e+04 6.34844e+05 2.97248e+02 2.71965e+02 Constr. rmsd 2.90423e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18944999 vol min/aver 0.338! load imb.: force 10.7% pme mesh/force 1.112 Step Time 18945000 37890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65480e+03 2.47525e+04 1.78447e+04 1.60978e+02 3.47977e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58967e+04 -2.47803e+03 -2.58471e+05 6.27759e+02 -1.43532e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50223e+04 -8.85097e+04 6.34899e+05 2.94511e+02 9.57790e+01 Constr. rmsd 2.96660e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18945999 vol min/aver 0.337! load imb.: force 9.9% pme mesh/force 1.088 Step Time 18946000 37892.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45242e+03 2.41396e+04 1.78568e+04 2.01784e+02 3.42886e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59253e+04 -2.27571e+03 -2.58663e+05 6.38868e+02 -1.44295e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63754e+04 -8.79195e+04 6.34894e+05 3.01754e+02 2.49148e+02 Constr. rmsd 3.09179e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18946999 vol min/aver 0.371! load imb.: force 12.1% pme mesh/force 1.108 Step Time 18947000 37894.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47041e+03 2.43367e+04 1.80245e+04 1.79512e+02 3.41571e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57356e+04 -2.55880e+03 -2.57227e+05 6.24825e+02 -1.42999e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56537e+04 -8.73452e+04 6.34895e+05 2.97891e+02 -3.16552e+00 Constr. rmsd 3.05148e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18947999 vol min/aver 0.338! load imb.: force 11.8% pme mesh/force 1.118 Step Time 18948000 37896.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47969e+03 2.46061e+04 1.78188e+04 1.99777e+02 3.38460e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58568e+04 -2.41011e+03 -2.58517e+05 6.37652e+02 -1.43944e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50337e+04 -8.89102e+04 6.34956e+05 2.94572e+02 -1.36408e+02 Constr. rmsd 2.99614e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18948999 vol min/aver 0.324! load imb.: force 11.1% pme mesh/force 1.126 Step Time 18949000 37898.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38144e+03 2.43369e+04 1.78237e+04 1.35292e+02 3.54464e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61952e+04 -2.91934e+03 -2.57904e+05 6.42772e+02 -1.43764e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49287e+04 -8.88349e+04 6.34925e+05 2.94010e+02 2.43913e+02 Constr. rmsd 3.00372e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18949999 vol min/aver 0.327! load imb.: force 13.0% pme mesh/force 1.057 Step Time 18950000 37900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55052e+03 2.42787e+04 1.79034e+04 2.10718e+02 3.54775e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58522e+04 -2.47012e+03 -2.58325e+05 6.48660e+02 -1.43804e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53896e+04 -8.84139e+04 6.34908e+05 2.96477e+02 -2.50143e+02 Constr. rmsd 3.09528e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18950999 vol min/aver 0.342! load imb.: force 8.6% pme mesh/force 1.075 Step Time 18951000 37902.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58991e+03 2.46200e+04 1.78745e+04 1.58077e+02 3.38096e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58116e+04 -2.53580e+03 -2.57735e+05 6.26375e+02 -1.43210e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52543e+04 -8.79554e+04 6.35079e+05 2.95753e+02 -1.09390e+02 Constr. rmsd 2.97353e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18951999 vol min/aver 0.341! load imb.: force 9.8% pme mesh/force 1.124 Step Time 18952000 37904.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37762e+03 2.44301e+04 1.79612e+04 2.36663e+02 3.42673e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59027e+04 -2.36503e+03 -2.58085e+05 6.29675e+02 -1.43485e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53686e+04 -8.81164e+04 6.35106e+05 2.96364e+02 6.24084e+01 Constr. rmsd 2.98700e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18952999 vol min/aver 0.349! load imb.: force 8.4% pme mesh/force 1.110 Step Time 18953000 37906.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56539e+03 2.41084e+04 1.78897e+04 1.87163e+02 3.29584e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57328e+04 -3.02394e+03 -2.57606e+05 6.57310e+02 -1.44193e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57464e+04 -8.84468e+04 6.35222e+05 2.98387e+02 -4.21778e+02 Constr. rmsd 3.15309e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 18953999 vol min/aver 0.345! load imb.: force 14.3% pme mesh/force 1.040 Step Time 18954000 37908.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58576e+03 2.43297e+04 1.79318e+04 1.73613e+02 3.43187e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54395e+04 -1.90978e+03 -2.58609e+05 6.31493e+02 -1.43995e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47765e+04 -8.92190e+04 6.35143e+05 2.93195e+02 2.91934e+02 Constr. rmsd 3.10656e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18954999 vol min/aver 0.330! load imb.: force 9.5% pme mesh/force 1.108 Step Time 18955000 37910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55633e+03 2.39349e+04 1.79044e+04 1.54858e+02 3.39367e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56802e+04 -2.57516e+03 -2.58856e+05 6.34540e+02 -1.45172e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55199e+04 -8.96522e+04 6.35317e+05 2.97174e+02 -2.54731e+02 Constr. rmsd 2.95736e-06 Writing checkpoint, step 18955400 at Thu Mar 9 16:20:43 2023 DD load balancing is limited by minimum cell size in dimension Y DD step 18955999 vol min/aver 0.317! load imb.: force 10.1% pme mesh/force 1.076 Step Time 18956000 37912.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49003e+03 2.39547e+04 1.79799e+04 1.62149e+02 3.48472e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58039e+04 -1.99680e+03 -2.59691e+05 6.46526e+02 -1.45166e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47237e+04 -9.04421e+04 6.35556e+05 2.92913e+02 -8.28668e+01 Constr. rmsd 2.91274e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 18956999 vol min/aver 0.358! load imb.: force 9.9% pme mesh/force 1.090 Step Time 18957000 37914.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53690e+03 2.40689e+04 1.76500e+04 1.70329e+02 3.46051e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59609e+04 -2.25520e+03 -2.59155e+05 5.97737e+02 -1.44964e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46819e+04 -9.02825e+04 6.35567e+05 2.92689e+02 7.69434e+00 Constr. rmsd 2.92717e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18957999 vol min/aver 0.337! load imb.: force 9.8% pme mesh/force 1.051 Step Time 18958000 37916.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43217e+03 2.38892e+04 1.80361e+04 1.97323e+02 3.59773e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56958e+04 -2.35019e+03 -2.58838e+05 6.53716e+02 -1.44686e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54454e+04 -8.92404e+04 6.35628e+05 2.96776e+02 6.89410e+02 Constr. rmsd 2.99035e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18958999 vol min/aver 0.338! load imb.: force 9.1% pme mesh/force 1.090 Step Time 18959000 37918.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35539e+03 2.44139e+04 1.78863e+04 1.83324e+02 3.37667e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57112e+04 -2.21499e+03 -2.58829e+05 6.50028e+02 -1.44467e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52082e+04 -8.92589e+04 6.35748e+05 2.95506e+02 1.30883e+02 Constr. rmsd 3.02417e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 18959999 vol min/aver 0.332! load imb.: force 9.4% pme mesh/force 1.080 Step Time 18960000 37920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61965e+03 2.42824e+04 1.78655e+04 1.93500e+02 3.41215e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57956e+04 -1.87747e+03 -2.59353e+05 6.17378e+02 -1.44445e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53114e+04 -8.91333e+04 6.35835e+05 2.96059e+02 7.14653e+01 Constr. rmsd 3.02139e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18960999 vol min/aver 0.337! load imb.: force 11.1% pme mesh/force 1.092 Step Time 18961000 37922.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57244e+03 2.44457e+04 1.78475e+04 1.82955e+02 3.34630e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56724e+04 -2.31783e+03 -2.59097e+05 6.79564e+02 -1.44668e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44951e+04 -9.01729e+04 6.35853e+05 2.91689e+02 -7.28653e+01 Constr. rmsd 2.91931e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18961999 vol min/aver 0.362! load imb.: force 9.3% pme mesh/force 1.065 Step Time 18962000 37924.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52862e+03 2.45317e+04 1.79237e+04 2.19063e+02 3.32054e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56814e+04 -1.59868e+03 -2.60574e+05 6.54121e+02 -1.45313e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48470e+04 -9.04663e+04 6.35886e+05 2.93573e+02 -8.53610e+01 Constr. rmsd 2.87468e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18962999 vol min/aver 0.347! load imb.: force 10.0% pme mesh/force 1.102 Step Time 18963000 37926.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57161e+03 2.44405e+04 1.79459e+04 1.66803e+02 3.27231e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57995e+04 -1.63674e+03 -2.59945e+05 6.56089e+02 -1.44729e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50250e+04 -8.97043e+04 6.35797e+05 2.94525e+02 2.34683e+02 Constr. rmsd 2.87481e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18963999 vol min/aver 0.366! load imb.: force 10.0% pme mesh/force 1.101 Step Time 18964000 37928.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49809e+03 2.43915e+04 1.78696e+04 1.53774e+02 3.44137e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58721e+04 -2.58346e+03 -2.59070e+05 6.48649e+02 -1.44778e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56136e+04 -8.91646e+04 6.35865e+05 2.97676e+02 6.82896e+01 Constr. rmsd 3.07288e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18964999 vol min/aver 0.342! load imb.: force 9.5% pme mesh/force 1.078 Step Time 18965000 37930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37172e+03 2.46595e+04 1.79358e+04 1.83332e+02 3.49851e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57464e+04 -1.83686e+03 -2.60102e+05 6.67652e+02 -1.44876e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52388e+04 -8.96368e+04 6.35984e+05 2.95670e+02 8.10571e+02 Constr. rmsd 2.90670e-06 DD step 18965999 vol min/aver 0.371 load imb.: force 10.4% pme mesh/force 1.056 Step Time 18966000 37932.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39487e+03 2.41761e+04 1.78351e+04 1.58138e+02 3.46411e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55911e+04 -2.23134e+03 -2.59386e+05 6.55805e+02 -1.45342e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54090e+04 -8.99333e+04 6.35932e+05 2.96581e+02 4.05302e+01 Constr. rmsd 3.01288e-06 DD step 18966999 vol min/aver 0.346 load imb.: force 8.9% pme mesh/force 1.094 Step Time 18967000 37934.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43226e+03 2.42569e+04 1.78584e+04 1.69694e+02 3.47452e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55561e+04 -1.80203e+03 -2.59142e+05 7.29589e+02 -1.44466e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56202e+04 -8.88461e+04 6.35860e+05 2.97711e+02 2.17525e+02 Constr. rmsd 3.03847e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18967999 vol min/aver 0.339! load imb.: force 12.6% pme mesh/force 1.054 Step Time 18968000 37936.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46371e+03 2.43056e+04 1.78288e+04 1.62548e+02 3.38666e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57781e+04 -2.68798e+03 -2.58345e+05 6.29834e+02 -1.44478e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49726e+04 -8.95051e+04 6.35962e+05 2.94245e+02 -3.51471e+02 Constr. rmsd 2.94864e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18968999 vol min/aver 0.358! load imb.: force 11.1% pme mesh/force 1.084 Step Time 18969000 37938.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60774e+03 2.40938e+04 1.80721e+04 1.86477e+02 3.44777e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57555e+04 -2.30710e+03 -2.58643e+05 6.50147e+02 -1.44136e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46911e+04 -8.94453e+04 6.35902e+05 2.92738e+02 -1.54863e+02 Constr. rmsd 3.10419e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18969999 vol min/aver 0.334! load imb.: force 13.7% pme mesh/force 1.059 Step Time 18970000 37940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43601e+03 2.41454e+04 1.78560e+04 1.75368e+02 3.32552e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56939e+04 -2.39134e+03 -2.58704e+05 6.47870e+02 -1.44815e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47596e+04 -9.00556e+04 6.35819e+05 2.93105e+02 -1.20382e+02 Constr. rmsd 2.88354e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18970999 vol min/aver 0.334! load imb.: force 11.9% pme mesh/force 1.108 Step Time 18971000 37942.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43522e+03 2.44116e+04 1.77266e+04 1.62434e+02 3.48754e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57618e+04 -2.40466e+03 -2.57882e+05 6.52153e+02 -1.43649e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57656e+04 -8.78835e+04 6.35846e+05 2.98490e+02 3.48627e+02 Constr. rmsd 3.07246e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18971999 vol min/aver 0.342! load imb.: force 10.7% pme mesh/force 1.078 Step Time 18972000 37944.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46462e+03 2.46614e+04 1.79191e+04 1.63438e+02 3.52041e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57613e+04 -2.89841e+03 -2.58153e+05 6.32182e+02 -1.43929e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53046e+04 -8.86240e+04 6.36038e+05 2.96022e+02 -4.52626e+01 Constr. rmsd 2.94356e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 18972999 vol min/aver 0.355! load imb.: force 10.9% pme mesh/force 1.066 Step Time 18973000 37946.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64831e+03 2.43318e+04 1.79645e+04 2.08823e+02 3.44856e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56196e+04 -1.99683e+03 -2.58921e+05 5.94540e+02 -1.44102e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52910e+04 -8.88108e+04 6.36047e+05 2.95949e+02 -9.11596e+01 Constr. rmsd 3.12338e-06 DD step 18973999 vol min/aver 0.350 load imb.: force 7.5% pme mesh/force 1.071 Step Time 18974000 37948.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30690e+03 2.44563e+04 1.78426e+04 2.15803e+02 3.36487e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58690e+04 -2.81210e+03 -2.58140e+05 6.43067e+02 -1.44254e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56697e+04 -8.85840e+04 6.36060e+05 2.97976e+02 1.98206e+02 Constr. rmsd 3.09214e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18974999 vol min/aver 0.364! load imb.: force 10.1% pme mesh/force 1.129 Step Time 18975000 37950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38124e+03 2.43997e+04 1.78865e+04 2.02348e+02 3.41589e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58008e+04 -2.58340e+03 -2.58276e+05 6.42014e+02 -1.44131e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57715e+04 -8.83595e+04 6.36201e+05 2.98521e+02 -7.84425e+01 Constr. rmsd 3.02864e-06 DD step 18975999 vol min/aver 0.342 load imb.: force 9.2% pme mesh/force 1.103 Step Time 18976000 37952.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51458e+03 2.44799e+04 1.80948e+04 1.87314e+02 3.49016e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57842e+04 -2.31982e+03 -2.58860e+05 6.47888e+02 -1.43981e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55032e+04 -8.84774e+04 6.36110e+05 2.97085e+02 4.77561e+01 Constr. rmsd 3.03558e-06 DD step 18976999 vol min/aver 0.343 load imb.: force 7.6% pme mesh/force 1.135 Step Time 18977000 37954.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72362e+03 2.42075e+04 1.78392e+04 1.87001e+02 3.46250e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58756e+04 -2.60040e+03 -2.58118e+05 6.82781e+02 -1.43740e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53442e+04 -8.83957e+04 6.36103e+05 2.96234e+02 -2.26431e+02 Constr. rmsd 2.86028e-06 DD step 18977999 vol min/aver 0.327 load imb.: force 15.0% pme mesh/force 1.076 Step Time 18978000 37956.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50556e+03 2.43301e+04 1.78204e+04 1.67500e+02 3.40939e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60709e+04 -2.44256e+03 -2.58453e+05 6.78659e+02 -1.43913e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54794e+04 -8.84336e+04 6.36118e+05 2.96958e+02 1.31613e+02 Constr. rmsd 3.19228e-06 DD step 18978999 vol min/aver 0.336 load imb.: force 10.1% pme mesh/force 1.095 Step Time 18979000 37958.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56622e+03 2.45208e+04 1.76836e+04 2.09905e+02 3.46742e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60104e+04 -2.16447e+03 -2.59207e+05 6.74345e+02 -1.44238e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56077e+04 -8.86305e+04 6.36236e+05 2.97645e+02 6.23148e+02 Constr. rmsd 3.01093e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18979999 vol min/aver 0.344! load imb.: force 9.4% pme mesh/force 1.142 Step Time 18980000 37960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42321e+03 2.42387e+04 1.79223e+04 2.26841e+02 3.51337e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58429e+04 -1.95469e+03 -2.58613e+05 6.46167e+02 -1.43754e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51183e+04 -8.86355e+04 6.36188e+05 2.95025e+02 4.32196e+02 Constr. rmsd 2.92793e-06 DD step 18980999 vol min/aver 0.344 load imb.: force 7.3% pme mesh/force 1.124 Step Time 18981000 37962.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33316e+03 2.44645e+04 1.78859e+04 1.83525e+02 3.52057e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58815e+04 -1.96559e+03 -2.58703e+05 6.31808e+02 -1.43768e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57717e+04 -8.79958e+04 6.36306e+05 2.98522e+02 1.51105e+02 Constr. rmsd 3.09337e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18981999 vol min/aver 0.343! load imb.: force 9.1% pme mesh/force 1.145 Step Time 18982000 37964.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36825e+03 2.44350e+04 1.78928e+04 1.62073e+02 3.56281e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59764e+04 -2.30884e+03 -2.58497e+05 6.65125e+02 -1.43743e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56588e+04 -8.80845e+04 6.36449e+05 2.97918e+02 7.83924e+02 Constr. rmsd 3.06820e-06 DD step 18982999 vol min/aver 0.319 load imb.: force 10.7% pme mesh/force 1.104 Step Time 18983000 37966.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48872e+03 2.46800e+04 1.79497e+04 1.94409e+02 3.33783e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56192e+04 -2.31995e+03 -2.57701e+05 6.42047e+02 -1.43109e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57022e+04 -8.74066e+04 6.36289e+05 2.98150e+02 -1.74628e+02 Constr. rmsd 3.03104e-06 DD step 18983999 vol min/aver 0.355 load imb.: force 12.4% pme mesh/force 1.146 Step Time 18984000 37968.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43267e+03 2.40314e+04 1.78404e+04 1.79578e+02 3.56449e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59683e+04 -2.28848e+03 -2.59037e+05 6.53232e+02 -1.44655e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56511e+04 -8.90041e+04 6.36502e+05 2.97876e+02 5.13291e+01 Constr. rmsd 3.15217e-06 DD step 18984999 vol min/aver 0.345 load imb.: force 12.0% pme mesh/force 1.093 Step Time 18985000 37970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50752e+03 2.44508e+04 1.79107e+04 2.46115e+02 3.40166e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57087e+04 -2.43764e+03 -2.58006e+05 6.45002e+02 -1.43573e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52072e+04 -8.83658e+04 6.36508e+05 2.95501e+02 -2.00158e+02 Constr. rmsd 2.95606e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18985999 vol min/aver 0.341! load imb.: force 12.6% pme mesh/force 1.076 Step Time 18986000 37972.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44551e+03 2.43892e+04 1.80193e+04 2.33890e+02 3.51492e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58587e+04 -1.90214e+03 -2.58796e+05 6.48737e+02 -1.43588e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49445e+04 -8.86437e+04 6.36669e+05 2.94094e+02 2.41336e+02 Constr. rmsd 2.93098e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18986999 vol min/aver 0.332! load imb.: force 10.3% pme mesh/force 1.118 Step Time 18987000 37974.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56346e+03 2.43789e+04 1.76378e+04 1.86218e+02 3.50536e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58137e+04 -1.72899e+03 -2.59666e+05 6.32345e+02 -1.44677e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56190e+04 -8.90580e+04 6.36686e+05 2.97705e+02 6.22586e+02 Constr. rmsd 3.00297e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18987999 vol min/aver 0.361! load imb.: force 12.9% pme mesh/force 1.099 Step Time 18988000 37976.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72696e+03 2.44657e+04 1.77568e+04 1.64104e+02 3.38312e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55214e+04 -2.42930e+03 -2.58203e+05 6.56982e+02 -1.43957e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51627e+04 -8.87943e+04 6.36791e+05 2.95262e+02 -1.85300e+02 Constr. rmsd 2.87330e-06 DD step 18988999 vol min/aver 0.362 load imb.: force 8.3% pme mesh/force 1.111 Step Time 18989000 37978.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57280e+03 2.40640e+04 1.78091e+04 1.76761e+02 3.42751e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58407e+04 -2.36877e+03 -2.58436e+05 6.52129e+02 -1.44262e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49376e+04 -8.93245e+04 6.36785e+05 2.94057e+02 2.91728e+01 Constr. rmsd 3.04943e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18989999 vol min/aver 0.340! load imb.: force 9.3% pme mesh/force 1.134 Step Time 18990000 37980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43010e+03 2.43891e+04 1.79992e+04 2.30239e+02 3.40527e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58031e+04 -2.81189e+03 -2.59061e+05 6.77601e+02 -1.44939e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53122e+04 -8.96265e+04 6.36878e+05 2.96063e+02 -9.88176e+01 Constr. rmsd 2.91406e-06 DD step 18990999 vol min/aver 0.352 load imb.: force 10.8% pme mesh/force 1.057 Step Time 18991000 37982.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61055e+03 2.39806e+04 1.78157e+04 1.97287e+02 3.31748e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56622e+04 -2.02114e+03 -2.59538e+05 6.45012e+02 -1.45330e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49851e+04 -9.03450e+04 6.36894e+05 2.94312e+02 -2.55775e+02 Constr. rmsd 3.08588e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18991999 vol min/aver 0.359! load imb.: force 14.3% pme mesh/force 1.121 Step Time 18992000 37984.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45683e+03 2.44623e+04 1.79013e+04 1.59818e+02 3.51467e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58430e+04 -2.81008e+03 -2.58587e+05 6.50474e+02 -1.44409e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53994e+04 -8.90096e+04 6.36943e+05 2.96529e+02 3.28199e+02 Constr. rmsd 3.06538e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18992999 vol min/aver 0.355! load imb.: force 13.0% pme mesh/force 1.107 Step Time 18993000 37986.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44942e+03 2.42488e+04 1.79979e+04 1.97322e+02 3.50922e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60981e+04 -2.56072e+03 -2.58866e+05 6.45158e+02 -1.44281e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50020e+04 -8.92789e+04 6.37092e+05 2.94402e+02 1.62315e+01 Constr. rmsd 2.98517e-06 DD step 18993999 vol min/aver 0.362 load imb.: force 10.1% pme mesh/force 1.115 Step Time 18994000 37988.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45392e+03 2.46642e+04 1.78246e+04 1.95365e+02 3.50227e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59144e+04 -2.31185e+03 -2.58671e+05 6.32646e+02 -1.43796e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49097e+04 -8.88860e+04 6.37122e+05 2.93909e+02 2.74355e+02 Constr. rmsd 3.14327e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18994999 vol min/aver 0.357! load imb.: force 11.0% pme mesh/force 1.131 Step Time 18995000 37990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51377e+03 2.42124e+04 1.78592e+04 1.91368e+02 3.43475e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58963e+04 -2.62942e+03 -2.59181e+05 6.41327e+02 -1.45061e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49368e+04 -9.01240e+04 6.37073e+05 2.94053e+02 -1.85425e+02 Constr. rmsd 2.91008e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 18995999 vol min/aver 0.345! load imb.: force 11.6% pme mesh/force 1.090 Step Time 18996000 37992.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45516e+03 2.41201e+04 1.77989e+04 2.04926e+02 3.48078e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59961e+04 -1.07062e+03 -2.61088e+05 6.50588e+02 -1.45452e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45854e+04 -9.08669e+04 6.37022e+05 2.92172e+02 5.36414e+02 Constr. rmsd 2.96581e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18996999 vol min/aver 0.342! load imb.: force 14.1% pme mesh/force 1.137 Step Time 18997000 37994.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37472e+03 2.43329e+04 1.79705e+04 1.67186e+02 3.50317e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59694e+04 -2.36676e+03 -2.59487e+05 6.45573e+02 -1.44890e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46011e+04 -9.02890e+04 6.37176e+05 2.92257e+02 8.49193e+01 Constr. rmsd 2.93770e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 18997999 vol min/aver 0.337! load imb.: force 9.5% pme mesh/force 1.142 Step Time 18998000 37996.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54662e+03 2.42800e+04 1.80728e+04 1.66866e+02 3.44704e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55952e+04 -2.18988e+03 -2.58955e+05 6.18037e+02 -1.44419e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56731e+04 -8.87455e+04 6.37044e+05 2.97995e+02 2.19975e+02 Constr. rmsd 2.95872e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18998999 vol min/aver 0.335! load imb.: force 10.4% pme mesh/force 1.138 Step Time 18999000 37998.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60798e+03 2.42832e+04 1.78983e+04 2.04242e+02 3.48474e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56328e+04 -2.69669e+03 -2.57811e+05 6.36275e+02 -1.43760e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63873e+04 -8.73731e+04 6.37075e+05 3.01817e+02 -1.71161e+02 Constr. rmsd 3.09901e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 18999999 vol min/aver 0.343! load imb.: force 11.3% pme mesh/force 1.106 Step Time 19000000 38000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67587e+03 2.44252e+04 1.80051e+04 2.47226e+02 3.49209e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58142e+04 -2.25821e+03 -2.58279e+05 6.69440e+02 -1.43208e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47452e+04 -8.84626e+04 6.37228e+05 2.93028e+02 -2.94224e+02 Constr. rmsd 2.91826e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19000999 vol min/aver 0.323! load imb.: force 11.7% pme mesh/force 1.082 Step Time 19001000 38002.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39114e+03 2.46264e+04 1.79380e+04 1.97528e+02 3.43445e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57540e+04 -2.64107e+03 -2.58445e+05 6.57268e+02 -1.44088e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52642e+04 -8.88234e+04 6.37257e+05 2.95806e+02 1.45676e+02 Constr. rmsd 2.92491e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19001999 vol min/aver 0.320! load imb.: force 12.3% pme mesh/force 1.080 Step Time 19002000 38004.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31500e+03 2.42202e+04 1.78841e+04 1.89291e+02 3.47928e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57078e+04 -2.65026e+03 -2.58358e+05 6.57132e+02 -1.44556e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52969e+04 -8.92590e+04 6.37248e+05 2.95981e+02 1.66595e+02 Constr. rmsd 2.93651e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19002999 vol min/aver 0.333! load imb.: force 9.4% pme mesh/force 1.111 Step Time 19003000 38006.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38966e+03 2.39942e+04 1.79723e+04 1.84985e+02 3.35336e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56275e+04 -2.57338e+03 -2.58820e+05 6.20926e+02 -1.45251e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53166e+04 -8.99340e+04 6.37346e+05 2.96086e+02 -1.81679e+02 Constr. rmsd 2.91096e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19003999 vol min/aver 0.308! load imb.: force 11.9% pme mesh/force 1.081 Step Time 19004000 38008.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48432e+03 2.43531e+04 1.78426e+04 1.69814e+02 3.38726e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57079e+04 -2.47362e+03 -2.58940e+05 6.74556e+02 -1.44794e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53158e+04 -8.94779e+04 6.37505e+05 2.96082e+02 -5.14625e+02 Constr. rmsd 2.94727e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19004999 vol min/aver 0.327! load imb.: force 10.1% pme mesh/force 1.114 Step Time 19005000 38010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40234e+03 2.46745e+04 1.77619e+04 1.82230e+02 3.46097e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60417e+04 -2.95430e+03 -2.58661e+05 6.16672e+02 -1.44475e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57963e+04 -8.86788e+04 6.37474e+05 2.98654e+02 2.08169e+02 Constr. rmsd 2.91058e-06 DD step 19005999 vol min/aver 0.325 load imb.: force 10.7% pme mesh/force 1.094 Step Time 19006000 38012.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52547e+03 2.47796e+04 1.77572e+04 1.76920e+02 3.38967e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58942e+04 -2.53527e+03 -2.58750e+05 6.48476e+02 -1.44114e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56192e+04 -8.84944e+04 6.37383e+05 2.97706e+02 -9.08003e+01 Constr. rmsd 2.98808e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19006999 vol min/aver 0.321! load imb.: force 10.6% pme mesh/force 1.109 Step Time 19007000 38014.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55351e+03 2.44227e+04 1.77918e+04 1.86114e+02 3.37150e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56887e+04 -2.69799e+03 -2.58593e+05 6.18216e+02 -1.44659e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49835e+04 -8.96754e+04 6.37541e+05 2.94303e+02 -2.72786e+02 Constr. rmsd 2.83808e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19007999 vol min/aver 0.339! load imb.: force 8.2% pme mesh/force 1.108 Step Time 19008000 38016.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54135e+03 2.42206e+04 1.78474e+04 1.68210e+02 3.53790e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61005e+04 -2.41899e+03 -2.58782e+05 5.95706e+02 -1.44189e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54731e+04 -8.87161e+04 6.37448e+05 2.96924e+02 4.37290e+02 Constr. rmsd 3.12484e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19008999 vol min/aver 0.351! load imb.: force 9.6% pme mesh/force 1.103 Step Time 19009000 38018.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49300e+03 2.46215e+04 1.79824e+04 1.60622e+02 3.44140e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57564e+04 -2.59516e+03 -2.58423e+05 6.44938e+02 -1.43918e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49025e+04 -8.90158e+04 6.37465e+05 2.93869e+02 -1.21709e+01 Constr. rmsd 2.92950e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19009999 vol min/aver 0.353! load imb.: force 9.4% pme mesh/force 1.113 Step Time 19010000 38020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41217e+03 2.41025e+04 1.79018e+04 2.01002e+02 3.50542e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60917e+04 -2.08265e+03 -2.59501e+05 6.52756e+02 -1.44717e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42139e+04 -9.05028e+04 6.37595e+05 2.90184e+02 4.01403e+02 Constr. rmsd 2.95562e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19010999 vol min/aver 0.359! load imb.: force 8.9% pme mesh/force 1.122 Step Time 19011000 38022.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61485e+03 2.43933e+04 1.79484e+04 1.53248e+02 3.52575e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58484e+04 -1.89181e+03 -2.59284e+05 6.28144e+02 -1.44064e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59823e+04 -8.80812e+04 6.37479e+05 2.99650e+02 6.62914e+01 Constr. rmsd 2.94438e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19011999 vol min/aver 0.336! load imb.: force 9.3% pme mesh/force 1.089 Step Time 19012000 38024.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56398e+03 2.46623e+04 1.80821e+04 1.90745e+02 3.43451e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55786e+04 -2.32357e+03 -2.58888e+05 6.38104e+02 -1.44062e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57511e+04 -8.83104e+04 6.37476e+05 2.98412e+02 3.85806e+02 Constr. rmsd 3.02083e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19012999 vol min/aver 0.343! load imb.: force 10.2% pme mesh/force 1.112 Step Time 19013000 38026.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56103e+03 2.41249e+04 1.79980e+04 2.31149e+02 3.42957e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57721e+04 -3.20331e+03 -2.57550e+05 6.51914e+02 -1.43985e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50922e+04 -8.88927e+04 6.37461e+05 2.94885e+02 -3.84377e+02 Constr. rmsd 3.11288e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19013999 vol min/aver 0.342! load imb.: force 13.8% pme mesh/force 1.108 Step Time 19014000 38028.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44243e+03 2.43956e+04 1.77330e+04 1.92578e+02 3.41096e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58286e+04 -2.50876e+03 -2.58145e+05 6.59543e+02 -1.43991e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54352e+04 -8.85557e+04 6.37623e+05 2.96721e+02 -3.77293e+02 Constr. rmsd 3.09959e-06 DD step 19014999 vol min/aver 0.338 load imb.: force 8.8% pme mesh/force 1.138 Step Time 19015000 38030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46712e+03 2.40865e+04 1.79657e+04 1.50960e+02 3.48164e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59233e+04 -2.79710e+03 -2.58369e+05 6.42439e+02 -1.44448e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56374e+04 -8.88106e+04 6.37668e+05 2.97804e+02 -2.99903e+02 Constr. rmsd 2.94802e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19015999 vol min/aver 0.330! load imb.: force 9.8% pme mesh/force 1.109 Step Time 19016000 38032.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57122e+03 2.40645e+04 1.79009e+04 1.84658e+02 3.40084e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57160e+04 -2.62720e+03 -2.58297e+05 6.51623e+02 -1.44435e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50434e+04 -8.93916e+04 6.37582e+05 2.94624e+02 -2.56982e+02 Constr. rmsd 2.99871e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19016999 vol min/aver 0.350! load imb.: force 10.1% pme mesh/force 1.149 Step Time 19017000 38034.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59448e+03 2.45647e+04 1.77220e+04 1.71275e+02 3.35934e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56834e+04 -2.04977e+03 -2.58627e+05 6.78081e+02 -1.43903e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55122e+04 -8.83910e+04 6.37706e+05 2.97133e+02 -1.39388e+02 Constr. rmsd 2.90115e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19017999 vol min/aver 0.342! load imb.: force 9.3% pme mesh/force 1.100 Step Time 19018000 38036.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49687e+03 2.43584e+04 1.79936e+04 1.91172e+02 3.38366e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57414e+04 -2.17619e+03 -2.58291e+05 6.70882e+02 -1.43631e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54573e+04 -8.81739e+04 6.37760e+05 2.96839e+02 -3.28994e+02 Constr. rmsd 3.07499e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19018999 vol min/aver 0.353! load imb.: force 10.3% pme mesh/force 1.113 Step Time 19019000 38038.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51233e+03 2.44420e+04 1.79782e+04 1.59976e+02 3.41787e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58756e+04 -2.38421e+03 -2.58103e+05 6.04195e+02 -1.43497e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55408e+04 -8.79558e+04 6.37905e+05 2.97286e+02 1.73915e+02 Constr. rmsd 2.91370e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19019999 vol min/aver 0.353! load imb.: force 11.2% pme mesh/force 1.109 Step Time 19020000 38040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48018e+03 2.43693e+04 1.79330e+04 1.63433e+02 3.39011e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58797e+04 -2.52732e+03 -2.58321e+05 6.46004e+02 -1.43987e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53704e+04 -8.86162e+04 6.37905e+05 2.96374e+02 2.52696e+02 Constr. rmsd 2.84000e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19020999 vol min/aver 0.356! load imb.: force 13.5% pme mesh/force 1.116 Step Time 19021000 38042.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67114e+03 2.44697e+04 1.80760e+04 2.08983e+02 3.31248e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55625e+04 -2.96275e+03 -2.57392e+05 6.20441e+02 -1.43433e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48494e+04 -8.85837e+04 6.37822e+05 2.93586e+02 -2.71817e+02 Constr. rmsd 3.03427e-06 DD step 19021999 vol min/aver 0.348 load imb.: force 10.9% pme mesh/force 1.121 Step Time 19022000 38044.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56020e+03 2.40313e+04 1.79976e+04 2.00643e+02 3.55051e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60645e+04 -1.58195e+03 -2.60205e+05 6.24622e+02 -1.44758e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45929e+04 -9.01646e+04 6.37908e+05 2.92213e+02 1.98174e+02 Constr. rmsd 3.03488e-06 DD step 19022999 vol min/aver 0.348 load imb.: force 9.5% pme mesh/force 1.115 Step Time 19023000 38046.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44790e+03 2.45793e+04 1.80506e+04 1.63590e+02 3.51661e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56714e+04 -2.58638e+03 -2.58445e+05 6.20231e+02 -1.43982e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54925e+04 -8.84891e+04 6.38024e+05 2.97028e+02 3.38640e+02 Constr. rmsd 3.02485e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19023999 vol min/aver 0.374! load imb.: force 8.8% pme mesh/force 1.114 Step Time 19024000 38048.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53273e+03 2.43685e+04 1.81780e+04 1.80500e+02 3.43265e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57400e+04 -2.35235e+03 -2.58017e+05 6.31840e+02 -1.43305e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54051e+04 -8.78995e+04 6.37927e+05 2.96560e+02 -1.18338e+02 Constr. rmsd 3.06862e-06 DD step 19024999 vol min/aver 0.359 load imb.: force 7.4% pme mesh/force 1.139 Step Time 19025000 38050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38093e+03 2.46677e+04 1.81680e+04 1.93126e+02 3.42506e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57343e+04 -2.27637e+03 -2.58684e+05 6.05469e+02 -1.43786e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48791e+04 -8.89066e+04 6.38142e+05 2.93744e+02 1.49136e+02 Constr. rmsd 3.05711e-06 DD step 19025999 vol min/aver 0.349 load imb.: force 8.9% pme mesh/force 1.120 Step Time 19026000 38052.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47383e+03 2.40682e+04 1.80542e+04 1.85419e+02 3.47338e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59473e+04 -2.61753e+03 -2.58810e+05 6.47338e+02 -1.44578e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49447e+04 -8.96336e+04 6.38088e+05 2.94095e+02 -4.13771e+02 Constr. rmsd 3.02107e-06 DD step 19026999 vol min/aver 0.333 load imb.: force 8.5% pme mesh/force 1.102 Step Time 19027000 38054.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33877e+03 2.41868e+04 1.81706e+04 2.07410e+02 3.45619e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58383e+04 -1.03696e+03 -2.60263e+05 6.32093e+02 -1.44469e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49875e+04 -8.94818e+04 6.38036e+05 2.94325e+02 3.95429e+01 Constr. rmsd 3.01693e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19027999 vol min/aver 0.334! load imb.: force 9.5% pme mesh/force 1.135 Step Time 19028000 38056.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60284e+03 2.45486e+04 1.80649e+04 1.54684e+02 3.49705e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58945e+04 -2.37293e+03 -2.58775e+05 6.28826e+02 -1.43756e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54883e+04 -8.82680e+04 6.38113e+05 2.97005e+02 -3.09495e+01 Constr. rmsd 3.00375e-06 DD step 19028999 vol min/aver 0.345 load imb.: force 9.3% pme mesh/force 1.133 Step Time 19029000 38058.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47630e+03 2.44582e+04 1.79899e+04 2.37024e+02 3.41397e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60497e+04 -2.45512e+03 -2.58586e+05 6.29059e+02 -1.43787e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48899e+04 -8.88974e+04 6.38262e+05 2.93802e+02 2.82284e+01 Constr. rmsd 2.97222e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19029999 vol min/aver 0.341! load imb.: force 9.7% pme mesh/force 1.096 Step Time 19030000 38060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51148e+03 2.40930e+04 1.77932e+04 1.66915e+02 3.36085e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60258e+04 -3.01601e+03 -2.58084e+05 6.21091e+02 -1.44528e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53032e+04 -8.92245e+04 6.38304e+05 2.96015e+02 -1.79889e+02 Constr. rmsd 3.06846e-06 DD step 19030999 vol min/aver 0.346 load imb.: force 11.0% pme mesh/force 1.067 Step Time 19031000 38062.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42744e+03 2.40364e+04 1.78900e+04 2.04330e+02 3.49684e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62465e+04 -2.56458e+03 -2.58446e+05 6.64714e+02 -1.44044e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59482e+04 -8.80957e+04 6.38458e+05 2.99467e+02 5.03863e+02 Constr. rmsd 3.07826e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19031999 vol min/aver 0.339! load imb.: force 7.6% pme mesh/force 1.156 Step Time 19032000 38064.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54207e+03 2.48389e+04 1.78790e+04 1.86340e+02 3.38044e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61731e+04 -2.63169e+03 -2.58682e+05 6.31114e+02 -1.43683e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54212e+04 -8.82616e+04 6.38316e+05 2.96646e+02 -6.66690e+02 Constr. rmsd 2.96710e-06 DD step 19032999 vol min/aver 0.344 load imb.: force 11.2% pme mesh/force 1.101 Step Time 19033000 38066.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41569e+03 2.39418e+04 1.77898e+04 1.82642e+02 3.34773e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61580e+04 -2.40086e+03 -2.59154e+05 6.44555e+02 -1.45074e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42740e+04 -9.08003e+04 6.38442e+05 2.90506e+02 -1.03512e+02 Constr. rmsd 2.88949e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19033999 vol min/aver 0.332! load imb.: force 8.9% pme mesh/force 1.107 Step Time 19034000 38068.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53626e+03 2.40343e+04 1.79770e+04 1.40528e+02 3.47334e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60765e+04 -1.95861e+03 -2.59482e+05 6.57812e+02 -1.44545e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48257e+04 -8.97193e+04 6.38436e+05 2.93459e+02 1.22227e+01 Constr. rmsd 2.93342e-06 DD step 19034999 vol min/aver 0.338 load imb.: force 9.3% pme mesh/force 1.061 Step Time 19035000 38070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62947e+03 2.45210e+04 1.80783e+04 1.73579e+02 3.41769e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61338e+04 -2.47108e+03 -2.59131e+05 6.70552e+02 -1.43978e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53848e+04 -8.85932e+04 6.38477e+05 2.96451e+02 -5.64816e+01 Constr. rmsd 2.94698e-06 DD step 19035999 vol min/aver 0.346 load imb.: force 8.6% pme mesh/force 1.099 Step Time 19036000 38072.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42503e+03 2.44022e+04 1.80933e+04 1.63480e+02 3.43951e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61343e+04 -1.93546e+03 -2.59741e+05 6.25891e+02 -1.44393e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.67121e+04 -8.76810e+04 6.38605e+05 3.03556e+02 1.65708e+02 Constr. rmsd 3.10961e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19036999 vol min/aver 0.350! load imb.: force 10.9% pme mesh/force 1.065 Step Time 19037000 38074.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48452e+03 2.43586e+04 1.81686e+04 2.00156e+02 3.44750e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58257e+04 -2.23467e+03 -2.59057e+05 6.04537e+02 -1.44202e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59600e+04 -8.82418e+04 6.38366e+05 2.99530e+02 -2.95319e+02 Constr. rmsd 3.05945e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19037999 vol min/aver 0.342! load imb.: force 13.7% pme mesh/force 1.096 Step Time 19038000 38076.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51958e+03 2.41276e+04 1.79515e+04 1.97097e+02 3.42553e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61687e+04 -2.50000e+03 -2.58438e+05 6.45232e+02 -1.43903e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57618e+04 -8.81409e+04 6.38412e+05 2.98469e+02 -1.20786e+02 Constr. rmsd 2.98835e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19038999 vol min/aver 0.332! load imb.: force 10.1% pme mesh/force 1.072 Step Time 19039000 38078.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46918e+03 2.42937e+04 1.80683e+04 2.34426e+02 3.47330e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60648e+04 -2.05270e+03 -2.58987e+05 6.86769e+02 -1.43749e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52718e+04 -8.84775e+04 6.38472e+05 2.95847e+02 -5.66518e+01 Constr. rmsd 3.05530e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19039999 vol min/aver 0.348! load imb.: force 9.6% pme mesh/force 1.084 Step Time 19040000 38080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51900e+03 2.41896e+04 1.79391e+04 1.66280e+02 3.47141e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61195e+04 -2.41418e+03 -2.59202e+05 6.35106e+02 -1.44576e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53406e+04 -8.92359e+04 6.38648e+05 2.96215e+02 3.42795e+02 Constr. rmsd 2.93901e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19040999 vol min/aver 0.359! load imb.: force 11.9% pme mesh/force 1.093 Step Time 19041000 38082.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37220e+03 2.40977e+04 1.77254e+04 1.94025e+02 3.39575e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60229e+04 -2.65034e+03 -2.58727e+05 6.41614e+02 -1.44928e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48000e+04 -9.01275e+04 6.38583e+05 2.93321e+02 -1.18430e+02 Constr. rmsd 2.93630e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19041999 vol min/aver 0.341! load imb.: force 11.5% pme mesh/force 1.098 Step Time 19042000 38084.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.16025e+03 2.41484e+04 1.79151e+04 1.92985e+02 3.51254e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60449e+04 -1.88881e+03 -2.59569e+05 6.49411e+02 -1.44834e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53592e+04 -8.94747e+04 6.38618e+05 2.96314e+02 1.54111e+02 Constr. rmsd 3.03459e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19042999 vol min/aver 0.331! load imb.: force 11.3% pme mesh/force 1.082 Step Time 19043000 38086.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53304e+03 2.44429e+04 1.77011e+04 2.00132e+02 3.40272e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60595e+04 -2.29306e+03 -2.58819e+05 6.43499e+02 -1.44130e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59953e+04 -8.81344e+04 6.38679e+05 2.99719e+02 -3.47071e+02 Constr. rmsd 3.13085e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19043999 vol min/aver 0.313! load imb.: force 10.2% pme mesh/force 1.085 Step Time 19044000 38088.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24059e+03 2.42558e+04 1.77836e+04 2.33454e+02 3.41429e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61047e+04 -2.62324e+03 -2.58622e+05 6.54141e+02 -1.44559e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48802e+04 -8.96787e+04 6.38826e+05 2.93751e+02 2.09015e+02 Constr. rmsd 2.95483e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19044999 vol min/aver 0.318! load imb.: force 11.9% pme mesh/force 1.110 Step Time 19045000 38090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48297e+03 2.45790e+04 1.78584e+04 2.00699e+02 3.50456e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59840e+04 -2.43829e+03 -2.58906e+05 6.15047e+02 -1.44119e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59463e+04 -8.81727e+04 6.38948e+05 2.99457e+02 -2.85925e+02 Constr. rmsd 3.11864e-06 DD step 19045999 vol min/aver 0.309 load imb.: force 18.7% pme mesh/force 1.087 Step Time 19046000 38092.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52215e+03 2.42241e+04 1.79823e+04 2.04154e+02 3.36249e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56540e+04 -2.76404e+03 -2.58309e+05 6.34884e+02 -1.44488e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52313e+04 -8.92572e+04 6.38973e+05 2.95630e+02 -3.18775e+02 Constr. rmsd 2.95884e-06 DD step 19046999 vol min/aver 0.332 load imb.: force 9.8% pme mesh/force 1.054 Step Time 19047000 38094.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46924e+03 2.40014e+04 1.78787e+04 1.78374e+02 3.56700e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58657e+04 -2.29254e+03 -2.59362e+05 6.13832e+02 -1.45080e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53295e+04 -8.97509e+04 6.39075e+05 2.96155e+02 3.48282e+02 Constr. rmsd 2.98888e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19047999 vol min/aver 0.351! load imb.: force 9.3% pme mesh/force 1.070 Step Time 19048000 38096.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50191e+03 2.43386e+04 1.79404e+04 1.76975e+02 3.39082e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56423e+04 -2.11827e+03 -2.58922e+05 6.45211e+02 -1.44405e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49030e+04 -8.95015e+04 6.39154e+05 2.93873e+02 -1.33948e+02 Constr. rmsd 3.03993e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19048999 vol min/aver 0.360! load imb.: force 10.8% pme mesh/force 1.083 Step Time 19049000 38098.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57095e+03 2.47273e+04 1.79225e+04 1.66128e+02 3.48233e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58188e+04 -2.88342e+03 -2.58084e+05 6.46065e+02 -1.43633e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49344e+04 -8.86989e+04 6.39123e+05 2.94041e+02 -1.07452e+02 Constr. rmsd 2.90496e-06 DD step 19049999 vol min/aver 0.349 load imb.: force 10.3% pme mesh/force 1.063 Step Time 19050000 38100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.73552e+03 2.40527e+04 1.80159e+04 1.75529e+02 3.35386e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56561e+04 -2.12138e+03 -2.59004e+05 6.32163e+02 -1.44503e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51452e+04 -8.93581e+04 6.39061e+05 2.95169e+02 -4.72097e+02 Constr. rmsd 3.01199e-06 DD step 19050999 vol min/aver 0.352 load imb.: force 8.9% pme mesh/force 1.090 Step Time 19051000 38102.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72438e+03 2.50070e+04 1.79684e+04 1.74633e+02 3.41553e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57174e+04 -2.32955e+03 -2.57856e+05 6.20930e+02 -1.42558e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53088e+04 -8.72489e+04 6.39101e+05 2.96045e+02 4.30905e+01 Constr. rmsd 2.98355e-06 DD step 19051999 vol min/aver 0.351 load imb.: force 10.0% pme mesh/force 1.098 Step Time 19052000 38104.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63288e+03 2.45081e+04 1.79879e+04 1.90038e+02 3.44788e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57153e+04 -2.38204e+03 -2.58231e+05 6.66070e+02 -1.43465e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59496e+04 -8.75152e+04 6.39114e+05 2.99475e+02 -4.94833e+01 Constr. rmsd 3.12361e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19052999 vol min/aver 0.327! load imb.: force 9.0% pme mesh/force 1.084 Step Time 19053000 38106.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51416e+03 2.41764e+04 1.80888e+04 1.57880e+02 3.50830e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56686e+04 -2.35393e+03 -2.58719e+05 6.51150e+02 -1.44308e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57209e+04 -8.85870e+04 6.39161e+05 2.98250e+02 2.64005e+01 Constr. rmsd 3.05746e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19053999 vol min/aver 0.323! load imb.: force 13.4% pme mesh/force 1.086 Step Time 19054000 38108.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34414e+03 2.44681e+04 1.81362e+04 2.21994e+02 3.35946e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58304e+04 -2.65430e+03 -2.59112e+05 6.46374e+02 -1.44760e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46221e+04 -9.01379e+04 6.39267e+05 2.92369e+02 -2.63654e+02 Constr. rmsd 3.05297e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19054999 vol min/aver 0.344! load imb.: force 9.2% pme mesh/force 1.061 Step Time 19055000 38110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47628e+03 2.41685e+04 1.81325e+04 2.07666e+02 3.41554e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58491e+04 -2.71496e+03 -2.58768e+05 6.01367e+02 -1.44632e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51882e+04 -8.94438e+04 6.39298e+05 2.95399e+02 -3.93411e+02 Constr. rmsd 3.02359e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19055999 vol min/aver 0.356! load imb.: force 11.0% pme mesh/force 1.059 Step Time 19056000 38112.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54319e+03 2.39556e+04 1.80300e+04 1.92272e+02 3.47323e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59100e+04 -2.60277e+03 -2.59001e+05 6.05156e+02 -1.44894e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51699e+04 -8.97244e+04 6.39279e+05 2.95301e+02 -2.37460e+02 Constr. rmsd 3.02587e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19056999 vol min/aver 0.347! load imb.: force 8.5% pme mesh/force 1.084 Step Time 19057000 38114.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49511e+03 2.37822e+04 1.79675e+04 2.04521e+02 3.52969e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60442e+04 -2.77892e+03 -2.59160e+05 6.79300e+02 -1.45236e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48093e+04 -9.04268e+04 6.39371e+05 2.93371e+02 1.29117e+02 Constr. rmsd 2.93119e-06 DD step 19057999 vol min/aver 0.366 load imb.: force 9.7% pme mesh/force 1.076 Step Time 19058000 38116.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52797e+03 2.45035e+04 1.79212e+04 2.04051e+02 3.46859e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62109e+04 -2.66054e+03 -2.59075e+05 6.36904e+02 -1.44262e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47551e+04 -8.95070e+04 6.39546e+05 2.93081e+02 -2.70436e+02 Constr. rmsd 2.99431e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19058999 vol min/aver 0.378! load imb.: force 9.3% pme mesh/force 1.099 Step Time 19059000 38118.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50489e+03 2.41200e+04 1.77592e+04 1.84927e+02 3.41878e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63428e+04 -2.30890e+03 -2.59460e+05 5.97383e+02 -1.44841e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50935e+04 -8.97472e+04 6.39522e+05 2.94892e+02 -3.02925e+02 Constr. rmsd 3.06802e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19059999 vol min/aver 0.365! load imb.: force 11.1% pme mesh/force 1.089 Step Time 19060000 38120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45862e+03 2.43075e+04 1.77793e+04 1.67961e+02 3.36498e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62049e+04 -3.06273e+03 -2.57843e+05 6.54039e+02 -1.43969e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58013e+04 -8.81672e+04 6.39246e+05 2.98681e+02 -5.14439e+02 Constr. rmsd 3.04710e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19060999 vol min/aver 0.360! load imb.: force 8.6% pme mesh/force 1.102 Step Time 19061000 38122.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43962e+03 2.39007e+04 1.78505e+04 1.56779e+02 3.39277e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61397e+04 -3.01416e+03 -2.58708e+05 6.35699e+02 -1.45207e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57945e+04 -8.94122e+04 6.39341e+05 2.98644e+02 6.02031e+01 Constr. rmsd 3.01549e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19061999 vol min/aver 0.356! load imb.: force 8.5% pme mesh/force 1.114 Step Time 19062000 38124.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54434e+03 2.44356e+04 1.79573e+04 1.76089e+02 3.35507e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59100e+04 -3.09450e+03 -2.57522e+05 6.11518e+02 -1.43627e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54782e+04 -8.81488e+04 6.39486e+05 2.96951e+02 -5.20502e+02 Constr. rmsd 3.22500e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19062999 vol min/aver 0.354! load imb.: force 9.1% pme mesh/force 1.068 Step Time 19063000 38126.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63065e+03 2.45617e+04 1.78504e+04 2.03615e+02 3.40577e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59500e+04 -2.36400e+03 -2.58872e+05 6.08494e+02 -1.44025e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58191e+04 -8.82062e+04 6.39575e+05 2.98776e+02 -4.72988e+01 Constr. rmsd 3.00333e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19063999 vol min/aver 0.355! load imb.: force 8.7% pme mesh/force 1.069 Step Time 19064000 38128.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55008e+03 2.45929e+04 1.80526e+04 1.97681e+02 3.31251e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58047e+04 -2.05017e+03 -2.59194e+05 6.52735e+02 -1.44081e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55650e+04 -8.85161e+04 6.39636e+05 2.97416e+02 -2.86741e+01 Constr. rmsd 2.88965e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19064999 vol min/aver 0.347! load imb.: force 10.6% pme mesh/force 1.098 Step Time 19065000 38130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49020e+03 2.45168e+04 1.80647e+04 1.72970e+02 3.36637e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57322e+04 -2.88218e+03 -2.58110e+05 6.22331e+02 -1.44026e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56699e+04 -8.83563e+04 6.39651e+05 2.97977e+02 -3.21712e+02 Constr. rmsd 3.15436e-06 DD step 19065999 vol min/aver 0.321 load imb.: force 11.6% pme mesh/force 1.081 Step Time 19066000 38132.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.19795e+03 2.44123e+04 1.79165e+04 1.99581e+02 3.43910e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59095e+04 -2.81560e+03 -2.58432e+05 6.54974e+02 -1.44518e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50465e+04 -8.94715e+04 6.39790e+05 2.94640e+02 4.97099e+02 Constr. rmsd 2.96546e-06 DD step 19066999 vol min/aver 0.338 load imb.: force 6.9% pme mesh/force 1.116 Step Time 19067000 38134.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59323e+03 2.44479e+04 1.78161e+04 1.72061e+02 3.31832e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59084e+04 -2.34027e+03 -2.58606e+05 6.51087e+02 -1.44039e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49829e+04 -8.90558e+04 6.39805e+05 2.94300e+02 -9.99096e+01 Constr. rmsd 3.03470e-06 DD step 19067999 vol min/aver 0.339 load imb.: force 10.1% pme mesh/force 1.113 Step Time 19068000 38136.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43498e+03 2.44332e+04 1.79123e+04 1.93592e+02 3.49656e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58275e+04 -2.08247e+03 -2.59318e+05 6.05977e+02 -1.44496e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54623e+04 -8.90339e+04 6.39644e+05 2.96866e+02 1.35690e+02 Constr. rmsd 3.00609e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19068999 vol min/aver 0.319! load imb.: force 10.0% pme mesh/force 1.111 Step Time 19069000 38138.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52766e+03 2.40269e+04 1.76508e+04 1.87800e+02 3.31207e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55562e+04 -2.36876e+03 -2.58004e+05 6.28637e+02 -1.44482e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47854e+04 -8.96971e+04 6.39621e+05 2.93243e+02 1.85013e+02 Constr. rmsd 2.95386e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19069999 vol min/aver 0.322! load imb.: force 9.6% pme mesh/force 1.085 Step Time 19070000 38140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32479e+03 2.41408e+04 1.78732e+04 1.84935e+02 3.47597e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57652e+04 -2.04632e+03 -2.59857e+05 6.37696e+02 -1.45501e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52580e+04 -9.02429e+04 6.39743e+05 2.95772e+02 4.14615e+02 Constr. rmsd 2.89561e-06 DD step 19070999 vol min/aver 0.347 load imb.: force 10.1% pme mesh/force 1.087 Step Time 19071000 38142.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65236e+03 2.42538e+04 1.81074e+04 1.61402e+02 3.43817e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56697e+04 -2.36621e+03 -2.59609e+05 6.47501e+02 -1.45045e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55194e+04 -8.95259e+04 6.39898e+05 2.97172e+02 8.65357e+01 Constr. rmsd 2.92419e-06 DD step 19071999 vol min/aver 0.337 load imb.: force 8.7% pme mesh/force 1.118 Step Time 19072000 38144.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51468e+03 2.39561e+04 1.79461e+04 2.36445e+02 3.41593e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55718e+04 -1.69008e+03 -2.59396e+05 6.16355e+02 -1.44828e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52644e+04 -8.95638e+04 6.39895e+05 2.95807e+02 -4.43718e+01 Constr. rmsd 2.96561e-06 DD step 19072999 vol min/aver 0.337 load imb.: force 11.8% pme mesh/force 1.075 Step Time 19073000 38146.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47412e+03 2.40490e+04 1.78083e+04 1.77591e+02 3.45444e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60238e+04 -1.99137e+03 -2.59335e+05 6.21331e+02 -1.44718e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43369e+04 -9.03812e+04 6.39993e+05 2.90842e+02 1.14270e+02 Constr. rmsd 2.96597e-06 DD step 19073999 vol min/aver 0.345 load imb.: force 12.4% pme mesh/force 1.107 Step Time 19074000 38148.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37906e+03 2.46843e+04 1.79287e+04 2.08621e+02 3.40072e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57231e+04 -2.53044e+03 -2.59060e+05 6.13505e+02 -1.44653e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52606e+04 -8.93921e+04 6.39967e+05 2.95787e+02 -4.22013e+01 Constr. rmsd 2.96583e-06 DD step 19074999 vol min/aver 0.341 load imb.: force 13.8% pme mesh/force 1.093 Step Time 19075000 38150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29708e+03 2.42540e+04 1.80503e+04 1.75823e+02 3.46185e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57103e+04 -1.93942e+03 -2.59312e+05 6.85111e+02 -1.44617e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56543e+04 -8.89628e+04 6.40130e+05 2.97894e+02 3.37497e+02 Constr. rmsd 3.02998e-06 DD step 19075999 vol min/aver 0.348 load imb.: force 10.0% pme mesh/force 1.115 Step Time 19076000 38152.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51113e+03 2.41916e+04 1.77763e+04 1.79450e+02 3.50267e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61007e+04 -3.05468e+03 -2.58637e+05 6.44067e+02 -1.44786e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60041e+04 -8.87819e+04 6.40083e+05 2.99766e+02 -1.18097e+02 Constr. rmsd 3.03492e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19076999 vol min/aver 0.324! load imb.: force 7.6% pme mesh/force 1.069 Step Time 19077000 38154.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49089e+03 2.43061e+04 1.78340e+04 1.84787e+02 3.52037e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58953e+04 -2.76407e+03 -2.58642e+05 6.63569e+02 -1.44511e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54896e+04 -8.90210e+04 6.40165e+05 2.97013e+02 -1.03012e+02 Constr. rmsd 3.00688e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19077999 vol min/aver 0.323! load imb.: force 20.3% pme mesh/force 1.035 Step Time 19078000 38156.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28360e+03 2.42141e+04 1.79497e+04 1.71417e+02 3.47506e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57585e+04 -2.51704e+03 -2.58951e+05 5.88688e+02 -1.45027e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50282e+04 -8.99990e+04 6.40125e+05 2.94542e+02 3.55734e+02 Constr. rmsd 2.90078e-06 DD step 19078999 vol min/aver 0.335 load imb.: force 12.1% pme mesh/force 1.073 Step Time 19079000 38158.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43192e+03 2.42620e+04 1.79355e+04 1.74516e+02 3.45187e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58493e+04 -2.34302e+03 -2.59532e+05 6.07002e+02 -1.45163e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53499e+04 -8.98131e+04 6.40325e+05 2.96264e+02 1.76509e+02 Constr. rmsd 3.04052e-06 DD step 19079999 vol min/aver 0.340 load imb.: force 9.8% pme mesh/force 1.086 Step Time 19080000 38160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56317e+03 2.42271e+04 1.78249e+04 1.87663e+02 3.44883e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59201e+04 -2.62387e+03 -2.59288e+05 6.21969e+02 -1.45118e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58801e+04 -8.92377e+04 6.40422e+05 2.99102e+02 -2.35372e+02 Constr. rmsd 3.10217e-06 DD step 19080999 vol min/aver 0.350 load imb.: force 9.4% pme mesh/force 1.065 Step Time 19081000 38162.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48840e+03 2.40960e+04 1.78920e+04 1.60550e+02 3.32077e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58613e+04 -2.71485e+03 -2.59078e+05 5.96334e+02 -1.45377e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55508e+04 -8.98265e+04 6.40338e+05 2.97340e+02 1.09983e+02 Constr. rmsd 3.02161e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19081999 vol min/aver 0.336! load imb.: force 9.1% pme mesh/force 1.075 Step Time 19082000 38164.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60997e+03 2.42099e+04 1.78290e+04 1.91072e+02 3.36474e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59252e+04 -1.97645e+03 -2.59949e+05 6.08276e+02 -1.45187e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55572e+04 -8.96296e+04 6.40287e+05 2.97374e+02 2.53472e+02 Constr. rmsd 2.92450e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19082999 vol min/aver 0.323! load imb.: force 11.0% pme mesh/force 1.036 Step Time 19083000 38166.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29249e+03 2.41114e+04 1.78615e+04 1.77237e+02 3.52160e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58983e+04 -2.98508e+03 -2.57836e+05 6.43260e+02 -1.44315e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57984e+04 -8.85170e+04 6.40426e+05 2.98665e+02 1.08079e+02 Constr. rmsd 2.98776e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19083999 vol min/aver 0.327! load imb.: force 10.8% pme mesh/force 1.069 Step Time 19084000 38168.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54494e+03 2.41132e+04 1.79087e+04 1.75988e+02 3.53185e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57936e+04 -2.25632e+03 -2.58360e+05 6.07000e+02 -1.43941e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57951e+04 -8.81458e+04 6.40235e+05 2.98648e+02 2.64995e+02 Constr. rmsd 2.96742e-06 DD step 19084999 vol min/aver 0.320 load imb.: force 9.2% pme mesh/force 1.115 Step Time 19085000 38170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47808e+03 2.45147e+04 1.78785e+04 1.55853e+02 3.45116e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56522e+04 -2.27869e+03 -2.58175e+05 6.19152e+02 -1.43704e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53828e+04 -8.83215e+04 6.40254e+05 2.96440e+02 -3.07610e+02 Constr. rmsd 3.02649e-06 DD step 19085999 vol min/aver 0.346 load imb.: force 10.4% pme mesh/force 1.076 Step Time 19086000 38172.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53509e+03 2.46417e+04 1.76551e+04 1.84513e+02 3.41323e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56311e+04 -2.06336e+03 -2.58736e+05 6.33184e+02 -1.44106e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49383e+04 -8.91673e+04 6.40347e+05 2.94061e+02 5.85707e+01 Constr. rmsd 3.03200e-06 DD step 19086999 vol min/aver 0.338 load imb.: force 9.0% pme mesh/force 1.074 Step Time 19087000 38174.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34030e+03 2.42529e+04 1.78145e+04 1.86178e+02 3.44776e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60337e+04 -2.03401e+03 -2.59181e+05 6.59848e+02 -1.44479e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48305e+04 -8.96489e+04 6.40589e+05 2.93485e+02 2.86951e+02 Constr. rmsd 2.91385e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19087999 vol min/aver 0.335! load imb.: force 10.2% pme mesh/force 1.082 Step Time 19088000 38176.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52014e+03 2.43058e+04 1.80334e+04 1.96838e+02 3.44493e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57092e+04 -2.07402e+03 -2.58129e+05 6.43580e+02 -1.43349e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57398e+04 -8.76095e+04 6.40479e+05 2.98352e+02 1.02776e+02 Constr. rmsd 3.09247e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19088999 vol min/aver 0.361! load imb.: force 11.6% pme mesh/force 1.110 Step Time 19089000 38178.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41990e+03 2.42501e+04 1.80776e+04 1.66291e+02 3.68550e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58287e+04 -2.80582e+03 -2.58502e+05 5.98237e+02 -1.44281e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58898e+04 -8.83912e+04 6.40486e+05 2.99154e+02 3.31931e+02 Constr. rmsd 3.08313e-06 DD step 19089999 vol min/aver 0.350 load imb.: force 8.8% pme mesh/force 1.070 Step Time 19090000 38180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46704e+03 2.45217e+04 1.81227e+04 1.32744e+02 3.41476e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57122e+04 -2.46098e+03 -2.58058e+05 6.35647e+02 -1.43513e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48961e+04 -8.86166e+04 6.40368e+05 2.93835e+02 -3.77204e+01 Constr. rmsd 3.07498e-06 DD step 19090999 vol min/aver 0.380 load imb.: force 8.5% pme mesh/force 1.097 Step Time 19091000 38182.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58522e+03 2.46374e+04 1.76191e+04 1.42235e+02 3.39664e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60079e+04 -2.22142e+03 -2.58992e+05 6.04016e+02 -1.44221e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43468e+04 -8.98741e+04 6.40688e+05 2.90895e+02 -1.75096e+01 Constr. rmsd 2.93332e-06 DD step 19091999 vol min/aver 0.356 load imb.: force 8.5% pme mesh/force 1.074 Step Time 19092000 38184.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54639e+03 2.47429e+04 1.78141e+04 2.01958e+02 3.49676e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59829e+04 -2.19240e+03 -2.59022e+05 6.31323e+02 -1.43798e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48928e+04 -8.89049e+04 6.40687e+05 2.93818e+02 -1.57837e+02 Constr. rmsd 2.95550e-06 DD step 19092999 vol min/aver 0.368 load imb.: force 9.9% pme mesh/force 1.056 Step Time 19093000 38186.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61787e+03 2.39593e+04 1.80797e+04 1.80397e+02 3.48757e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59068e+04 -2.47206e+03 -2.59271e+05 6.22294e+02 -1.44889e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58108e+04 -8.90782e+04 6.40736e+05 2.98731e+02 6.46482e+02 Constr. rmsd 3.02809e-06 DD step 19093999 vol min/aver 0.347 load imb.: force 9.4% pme mesh/force 1.060 Step Time 19094000 38188.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52024e+03 2.47012e+04 1.78474e+04 1.78233e+02 3.48927e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57642e+04 -2.35301e+03 -2.58030e+05 6.34493e+02 -1.43248e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45675e+04 -8.86805e+04 6.40751e+05 2.92077e+02 -2.30028e+02 Constr. rmsd 2.94987e-06 DD step 19094999 vol min/aver 0.327 load imb.: force 9.4% pme mesh/force 1.088 Step Time 19095000 38190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30441e+03 2.44553e+04 1.79395e+04 1.61395e+02 3.50031e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58402e+04 -2.26702e+03 -2.58821e+05 6.67511e+02 -1.44219e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43784e+04 -8.98408e+04 6.40805e+05 2.91065e+02 4.89778e+02 Constr. rmsd 2.92571e-06 DD step 19095999 vol min/aver 0.324 load imb.: force 12.9% pme mesh/force 1.117 Step Time 19096000 38192.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51299e+03 2.43348e+04 1.78630e+04 1.67829e+02 3.36986e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57639e+04 -2.32521e+03 -2.58646e+05 6.50424e+02 -1.44308e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48558e+04 -8.94525e+04 6.40803e+05 2.93620e+02 -4.57564e+02 Constr. rmsd 2.87104e-06 DD step 19096999 vol min/aver 0.339 load imb.: force 10.7% pme mesh/force 1.122 Step Time 19097000 38194.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59475e+03 2.42083e+04 1.78578e+04 1.61416e+02 3.41432e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58576e+04 -2.13117e+03 -2.59838e+05 6.43422e+02 -1.45232e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53456e+04 -8.98863e+04 6.40944e+05 2.96241e+02 -1.07328e+02 Constr. rmsd 2.99343e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19097999 vol min/aver 0.332! load imb.: force 8.4% pme mesh/force 1.068 Step Time 19098000 38196.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64488e+03 2.41819e+04 1.77198e+04 1.68492e+02 3.43897e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59570e+04 -2.25269e+03 -2.58941e+05 6.17298e+02 -1.44465e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56372e+04 -8.88280e+04 6.40835e+05 2.97802e+02 -1.54888e+02 Constr. rmsd 3.12177e-06 DD step 19098999 vol min/aver 0.345 load imb.: force 11.6% pme mesh/force 1.052 Step Time 19099000 38198.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61617e+03 2.44914e+04 1.79551e+04 1.70796e+02 3.32964e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57538e+04 -2.77418e+03 -2.58383e+05 6.41255e+02 -1.44199e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54990e+04 -8.87002e+04 6.40975e+05 2.97063e+02 -1.91256e+02 Constr. rmsd 2.98411e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19099999 vol min/aver 0.348! load imb.: force 16.4% pme mesh/force 1.045 Step Time 19100000 38200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52919e+03 2.42527e+04 1.78682e+04 1.67604e+02 3.56483e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60888e+04 -2.90246e+03 -2.58179e+05 6.42274e+02 -1.43968e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56565e+04 -8.83113e+04 6.41010e+05 2.97906e+02 1.01134e+02 Constr. rmsd 3.06962e-06 DD step 19100999 vol min/aver 0.342 load imb.: force 11.6% pme mesh/force 1.101 Step Time 19101000 38202.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34373e+03 2.43521e+04 1.80055e+04 2.00984e+02 3.46351e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58165e+04 -3.18656e+03 -2.57892e+05 6.45012e+02 -1.44251e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51163e+04 -8.91347e+04 6.41050e+05 2.95014e+02 -2.09987e+02 Constr. rmsd 3.02383e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19101999 vol min/aver 0.306! load imb.: force 10.4% pme mesh/force 1.068 Step Time 19102000 38204.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61713e+03 2.43567e+04 1.79720e+04 1.68867e+02 3.39500e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56686e+04 -2.17216e+03 -2.59328e+05 6.36023e+02 -1.44686e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58200e+04 -8.88662e+04 6.41074e+05 2.98781e+02 -4.54928e+02 Constr. rmsd 2.97279e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19102999 vol min/aver 0.305! load imb.: force 11.8% pme mesh/force 1.110 Step Time 19103000 38206.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43645e+03 2.42603e+04 1.80177e+04 1.78363e+02 3.50362e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57355e+04 -2.42400e+03 -2.58640e+05 6.45287e+02 -1.44287e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58113e+04 -8.84759e+04 6.41015e+05 2.98734e+02 1.81484e+02 Constr. rmsd 3.13796e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19103999 vol min/aver 0.315! load imb.: force 8.8% pme mesh/force 1.097 Step Time 19104000 38208.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61831e+03 2.45342e+04 1.79314e+04 1.84051e+02 3.39334e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59036e+04 -2.22282e+03 -2.58396e+05 6.31272e+02 -1.43422e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.66720e+04 -8.67502e+04 6.41137e+05 3.03341e+02 4.62827e+02 Constr. rmsd 3.16908e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19104999 vol min/aver 0.322! load imb.: force 10.1% pme mesh/force 1.108 Step Time 19105000 38210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59069e+03 2.43677e+04 1.80763e+04 1.72777e+02 3.45829e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58037e+04 -2.40024e+03 -2.57914e+05 6.79869e+02 -1.43165e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57814e+04 -8.73838e+04 6.41096e+05 2.98574e+02 -3.33284e+02 Constr. rmsd 3.12150e-06 DD step 19105999 vol min/aver 0.332 load imb.: force 10.4% pme mesh/force 1.123 Step Time 19106000 38212.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66354e+03 2.48249e+04 1.81471e+04 1.75019e+02 3.59965e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59344e+04 -2.82446e+03 -2.57970e+05 6.55768e+02 -1.42794e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53380e+04 -8.74556e+04 6.41175e+05 2.96201e+02 -1.41358e+02 Constr. rmsd 2.96309e-06 DD step 19106999 vol min/aver 0.303 load imb.: force 8.3% pme mesh/force 1.078 Step Time 19107000 38214.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46267e+03 2.46692e+04 1.80668e+04 1.68337e+02 3.50067e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58315e+04 -2.23149e+03 -2.57977e+05 6.05833e+02 -1.42904e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60818e+04 -8.68221e+04 6.41023e+05 3.00182e+02 -8.04630e+01 Constr. rmsd 3.00737e-06 DD step 19107999 vol min/aver 0.302 load imb.: force 12.7% pme mesh/force 1.065 Step Time 19108000 38216.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51904e+03 2.48005e+04 1.78581e+04 1.93449e+02 3.37240e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58557e+04 -2.35186e+03 -2.58073e+05 6.54228e+02 -1.43171e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50349e+04 -8.81362e+04 6.41018e+05 2.94579e+02 -1.37750e+02 Constr. rmsd 3.03398e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19108999 vol min/aver 0.299! load imb.: force 16.1% pme mesh/force 1.112 Step Time 19109000 38218.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59820e+03 2.43984e+04 1.77855e+04 1.46635e+02 3.42573e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61995e+04 -2.19387e+03 -2.58515e+05 6.14958e+02 -1.43540e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60389e+04 -8.75009e+04 6.40988e+05 2.99952e+02 2.40757e+01 Constr. rmsd 3.03548e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19109999 vol min/aver 0.276! load imb.: force 10.4% pme mesh/force 1.095 Step Time 19110000 38220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51765e+03 2.43856e+04 1.76859e+04 2.11716e+02 3.45044e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60092e+04 -2.05188e+03 -2.59200e+05 6.23933e+02 -1.44368e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52296e+04 -8.91382e+04 6.41128e+05 2.95620e+02 -4.17698e+01 Constr. rmsd 2.94496e-06 DD step 19110999 vol min/aver 0.291 load imb.: force 8.8% pme mesh/force 1.127 Step Time 19111000 38222.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54027e+03 2.44241e+04 1.79931e+04 1.79188e+02 3.46751e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57763e+04 -2.58396e+03 -2.58312e+05 6.45906e+02 -1.43869e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52357e+04 -8.86334e+04 6.41210e+05 2.95653e+02 -2.09807e+02 Constr. rmsd 2.98384e-06 DD step 19111999 vol min/aver 0.287 load imb.: force 9.8% pme mesh/force 1.070 Step Time 19112000 38224.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46346e+03 2.45058e+04 1.78401e+04 2.27641e+02 3.40430e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59397e+04 -2.15848e+03 -2.58697e+05 6.38307e+02 -1.43836e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58751e+04 -8.79611e+04 6.41300e+05 2.99076e+02 5.17916e+01 Constr. rmsd 2.98077e-06 DD step 19112999 vol min/aver 0.273 load imb.: force 13.4% pme mesh/force 1.061 Step Time 19113000 38226.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39589e+03 2.43313e+04 1.78570e+04 1.68874e+02 3.46845e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59154e+04 -2.25050e+03 -2.58266e+05 6.08011e+02 -1.43771e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56479e+04 -8.81234e+04 6.41331e+05 2.97860e+02 1.48825e+02 Constr. rmsd 3.15809e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19113999 vol min/aver 0.285! load imb.: force 10.0% pme mesh/force 1.089 Step Time 19114000 38228.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59740e+03 2.47705e+04 1.78395e+04 1.76450e+02 3.40888e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59535e+04 -2.47935e+03 -2.58439e+05 6.59508e+02 -1.43512e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53119e+04 -8.82006e+04 6.41414e+05 2.96061e+02 -5.73657e+01 Constr. rmsd 2.99405e-06 DD step 19114999 vol min/aver 0.286 load imb.: force 10.8% pme mesh/force 1.114 Step Time 19115000 38230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29281e+03 2.42618e+04 1.77783e+04 1.88270e+02 3.49722e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61100e+04 -2.63324e+03 -2.58617e+05 6.54485e+02 -1.44467e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54992e+04 -8.89678e+04 6.41415e+05 2.97064e+02 2.79568e+01 Constr. rmsd 2.99078e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19115999 vol min/aver 0.298! load imb.: force 10.9% pme mesh/force 1.081 Step Time 19116000 38232.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53488e+03 2.39664e+04 1.79242e+04 1.61090e+02 3.39436e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59825e+04 -2.74857e+03 -2.57998e+05 6.32889e+02 -1.44151e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55287e+04 -8.86220e+04 6.41465e+05 2.97222e+02 -8.97895e+02 Constr. rmsd 2.99519e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19116999 vol min/aver 0.293! load imb.: force 9.2% pme mesh/force 1.106 Step Time 19117000 38234.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54600e+03 2.47463e+04 1.79870e+04 1.76659e+02 3.35319e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58006e+04 -2.06421e+03 -2.58245e+05 6.65270e+02 -1.43034e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54797e+04 -8.75543e+04 6.41542e+05 2.96959e+02 -2.56016e+02 Constr. rmsd 3.05147e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19117999 vol min/aver 0.281! load imb.: force 10.9% pme mesh/force 1.119 Step Time 19118000 38236.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51808e+03 2.47070e+04 1.80411e+04 2.51458e+02 3.45652e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55963e+04 -2.03875e+03 -2.58268e+05 5.88461e+02 -1.43148e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52888e+04 -8.78594e+04 6.41616e+05 2.95938e+02 -2.18576e+02 Constr. rmsd 2.96196e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19118999 vol min/aver 0.286! load imb.: force 11.1% pme mesh/force 1.100 Step Time 19119000 38238.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52384e+03 2.41186e+04 1.78513e+04 1.63989e+02 3.50745e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58005e+04 -3.27574e+03 -2.57426e+05 6.30220e+02 -1.44106e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51072e+04 -8.89990e+04 6.41440e+05 2.94965e+02 -1.23756e+02 Constr. rmsd 2.88796e-06 DD step 19119999 vol min/aver 0.322 load imb.: force 14.0% pme mesh/force 1.053 Step Time 19120000 38240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53762e+03 2.41393e+04 1.78324e+04 1.64854e+02 3.47019e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59093e+04 -2.57443e+03 -2.58133e+05 6.46374e+02 -1.44007e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53460e+04 -8.86612e+04 6.41700e+05 2.96244e+02 -1.17983e+02 Constr. rmsd 3.00710e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19120999 vol min/aver 0.291! load imb.: force 10.7% pme mesh/force 1.065 Step Time 19121000 38242.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69025e+03 2.42954e+04 1.78900e+04 1.82177e+02 3.49179e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59364e+04 -2.15202e+03 -2.58887e+05 6.35421e+02 -1.43918e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55244e+04 -8.83936e+04 6.41923e+05 2.97199e+02 6.90067e+01 Constr. rmsd 3.02005e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19121999 vol min/aver 0.297! load imb.: force 8.6% pme mesh/force 1.082 Step Time 19122000 38244.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49500e+03 2.40208e+04 1.80800e+04 1.86797e+02 3.62905e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61307e+04 -2.36116e+03 -2.59340e+05 6.24174e+02 -1.44534e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58796e+04 -8.86549e+04 6.42041e+05 2.99100e+02 4.82425e+02 Constr. rmsd 2.89584e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19122999 vol min/aver 0.329! load imb.: force 11.2% pme mesh/force 1.100 Step Time 19123000 38246.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50901e+03 2.40673e+04 1.80851e+04 1.72440e+02 3.46240e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60195e+04 -1.88900e+03 -2.59558e+05 6.04005e+02 -1.44527e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50559e+04 -8.94715e+04 6.41967e+05 2.94691e+02 5.99984e+02 Constr. rmsd 2.92394e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19123999 vol min/aver 0.301! load imb.: force 10.5% pme mesh/force 1.091 Step Time 19124000 38248.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52364e+03 2.44174e+04 1.79337e+04 1.77828e+02 3.42641e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58559e+04 -2.40739e+03 -2.59057e+05 6.10254e+02 -1.44519e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49657e+04 -8.95535e+04 6.42064e+05 2.94208e+02 -1.79183e+02 Constr. rmsd 2.94790e-06 DD step 19124999 vol min/aver 0.296 load imb.: force 13.8% pme mesh/force 1.096 Step Time 19125000 38250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48752e+03 2.39495e+04 1.79819e+04 1.87717e+02 3.48124e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60420e+04 -2.21671e+03 -2.58839e+05 6.39347e+02 -1.44286e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52746e+04 -8.90118e+04 6.41922e+05 2.95861e+02 2.50434e+02 Constr. rmsd 3.03058e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19125999 vol min/aver 0.307! load imb.: force 9.1% pme mesh/force 1.161 Step Time 19126000 38252.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57764e+03 2.43262e+04 1.80082e+04 1.90173e+02 3.40577e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57638e+04 -1.90709e+03 -2.59207e+05 6.27652e+02 -1.44214e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62862e+04 -8.79281e+04 6.41814e+05 3.01276e+02 1.84831e+02 Constr. rmsd 3.02414e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19126999 vol min/aver 0.320! load imb.: force 10.3% pme mesh/force 1.126 Step Time 19127000 38254.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43135e+03 2.42321e+04 1.80754e+04 1.60349e+02 3.39571e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56519e+04 -2.33296e+03 -2.58046e+05 6.26611e+02 -1.43805e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47611e+04 -8.90442e+04 6.41821e+05 2.93113e+02 -3.23804e+01 Constr. rmsd 2.90583e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19127999 vol min/aver 0.349! load imb.: force 11.1% pme mesh/force 1.108 Step Time 19128000 38256.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57179e+03 2.42438e+04 1.79155e+04 1.95078e+02 3.46274e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58825e+04 -2.41049e+03 -2.58465e+05 6.48653e+02 -1.43956e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43779e+04 -8.95777e+04 6.41869e+05 2.91062e+02 -3.88544e+02 Constr. rmsd 2.93342e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19128999 vol min/aver 0.356! load imb.: force 10.2% pme mesh/force 1.141 Step Time 19129000 38258.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35273e+03 2.41384e+04 1.78483e+04 1.91421e+02 3.49386e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60566e+04 -2.05648e+03 -2.59247e+05 6.06169e+02 -1.44616e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52292e+04 -8.93866e+04 6.41913e+05 2.95618e+02 -4.99030e+01 Constr. rmsd 2.95675e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19129999 vol min/aver 0.348! load imb.: force 10.5% pme mesh/force 1.106 Step Time 19130000 38260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53874e+03 2.42289e+04 1.80503e+04 1.76368e+02 3.38874e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57186e+04 -2.74472e+03 -2.58554e+05 6.58285e+02 -1.44539e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51078e+04 -8.94313e+04 6.41988e+05 2.94968e+02 -1.47825e+02 Constr. rmsd 2.93032e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19130999 vol min/aver 0.352! load imb.: force 8.9% pme mesh/force 1.103 Step Time 19131000 38262.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39927e+03 2.40372e+04 1.79831e+04 2.06085e+02 3.53693e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59141e+04 -1.75837e+03 -2.59769e+05 6.30774e+02 -1.44820e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48961e+04 -8.99240e+04 6.42151e+05 2.93835e+02 2.82637e+02 Constr. rmsd 3.00301e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19131999 vol min/aver 0.317! load imb.: force 9.3% pme mesh/force 1.108 Step Time 19132000 38264.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56072e+03 2.43662e+04 1.80743e+04 1.95390e+02 3.46100e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59759e+04 -2.79631e+03 -2.57887e+05 6.35773e+02 -1.43414e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54706e+04 -8.79438e+04 6.42112e+05 2.96910e+02 -5.82224e+02 Constr. rmsd 2.96252e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19132999 vol min/aver 0.342! load imb.: force 10.0% pme mesh/force 1.108 Step Time 19133000 38266.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66984e+03 2.46117e+04 1.80828e+04 2.03394e+02 3.49030e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59143e+04 -2.56202e+03 -2.57784e+05 6.43565e+02 -1.42730e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62305e+04 -8.64997e+04 6.42329e+05 3.00978e+02 2.80079e+02 Constr. rmsd 3.07252e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19133999 vol min/aver 0.354! load imb.: force 11.1% pme mesh/force 1.122 Step Time 19134000 38268.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39373e+03 2.42509e+04 1.80384e+04 1.89723e+02 3.46308e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60947e+04 -2.08094e+03 -2.59381e+05 6.31696e+02 -1.44400e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51864e+04 -8.92136e+04 6.42296e+05 2.95389e+02 2.11340e+02 Constr. rmsd 3.07564e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19134999 vol min/aver 0.335! load imb.: force 8.9% pme mesh/force 1.086 Step Time 19135000 38270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35534e+03 2.46125e+04 1.80269e+04 1.67324e+02 3.47658e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57539e+04 -2.61044e+03 -2.58748e+05 6.40606e+02 -1.44325e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56546e+04 -8.86702e+04 6.42280e+05 2.97896e+02 9.36106e+01 Constr. rmsd 2.98931e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19135999 vol min/aver 0.330! load imb.: force 12.6% pme mesh/force 1.088 Step Time 19136000 38272.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60540e+03 2.40519e+04 1.79363e+04 1.67283e+02 3.35074e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58554e+04 -2.14132e+03 -2.59850e+05 6.53025e+02 -1.45371e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46709e+04 -9.06999e+04 6.42216e+05 2.92630e+02 -4.09645e+02 Constr. rmsd 2.84718e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19136999 vol min/aver 0.354! load imb.: force 11.0% pme mesh/force 1.125 Step Time 19137000 38274.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44132e+03 2.41927e+04 1.79354e+04 2.24900e+02 3.46918e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58587e+04 -2.45764e+03 -2.59229e+05 6.14039e+02 -1.44951e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50796e+04 -8.98714e+04 6.42329e+05 2.94818e+02 -3.32324e+02 Constr. rmsd 2.98939e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19137999 vol min/aver 0.347! load imb.: force 9.5% pme mesh/force 1.104 Step Time 19138000 38276.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37135e+03 2.41433e+04 1.79112e+04 1.60628e+02 3.37973e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57870e+04 -2.41239e+03 -2.59369e+05 6.73014e+02 -1.45355e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50474e+04 -9.03074e+04 6.42550e+05 2.94645e+02 3.42954e+02 Constr. rmsd 3.03270e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19138999 vol min/aver 0.348! load imb.: force 9.2% pme mesh/force 1.106 Step Time 19139000 38278.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53916e+03 2.39304e+04 1.80265e+04 1.64025e+02 3.59998e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60631e+04 -2.08862e+03 -2.59449e+05 6.21411e+02 -1.44593e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48790e+04 -8.97143e+04 6.42402e+05 2.93744e+02 2.17704e+02 Constr. rmsd 2.96036e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19139999 vol min/aver 0.344! load imb.: force 10.7% pme mesh/force 1.081 Step Time 19140000 38280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41212e+03 2.39855e+04 1.80605e+04 1.85831e+02 3.43433e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58590e+04 -2.14618e+03 -2.59248e+05 5.90712e+02 -1.44866e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50899e+04 -8.97764e+04 6.42416e+05 2.94873e+02 -2.95658e+01 Constr. rmsd 2.99671e-06 DD step 19140999 vol min/aver 0.354 load imb.: force 7.3% pme mesh/force 1.117 Step Time 19141000 38282.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50853e+03 2.43442e+04 1.79027e+04 1.86814e+02 3.40909e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60385e+04 -2.50015e+03 -2.58903e+05 6.34185e+02 -1.44379e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51548e+04 -8.92243e+04 6.42528e+05 2.95220e+02 -7.55094e+01 Constr. rmsd 3.14160e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19141999 vol min/aver 0.350! load imb.: force 9.7% pme mesh/force 1.092 Step Time 19142000 38284.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41482e+03 2.41253e+04 1.80137e+04 1.73425e+02 3.47713e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59969e+04 -3.00475e+03 -2.57990e+05 6.48326e+02 -1.44146e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56199e+04 -8.85256e+04 6.42453e+05 2.97710e+02 1.81291e+02 Constr. rmsd 3.10730e-06 DD step 19142999 vol min/aver 0.331 load imb.: force 7.9% pme mesh/force 1.127 Step Time 19143000 38286.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50659e+03 2.42967e+04 1.81223e+04 1.68367e+02 3.50828e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59708e+04 -2.55377e+03 -2.59061e+05 6.29146e+02 -1.44413e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50354e+04 -8.93772e+04 6.42528e+05 2.94581e+02 7.95605e+00 Constr. rmsd 3.01657e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19143999 vol min/aver 0.337! load imb.: force 8.2% pme mesh/force 1.120 Step Time 19144000 38288.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51756e+03 2.44622e+04 1.79580e+04 1.95082e+02 3.46005e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60250e+04 -2.09503e+03 -2.58302e+05 5.87171e+02 -1.43192e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49629e+04 -8.82290e+04 6.42616e+05 2.94193e+02 1.54707e+02 Constr. rmsd 3.05522e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19144999 vol min/aver 0.346! load imb.: force 8.9% pme mesh/force 1.105 Step Time 19145000 38290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45535e+03 2.40372e+04 1.79359e+04 1.92013e+02 3.42776e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61217e+04 -2.05682e+03 -2.59264e+05 6.63839e+02 -1.44487e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47687e+04 -8.97181e+04 6.42585e+05 2.93154e+02 3.12638e+00 Constr. rmsd 2.97596e-06 DD step 19145999 vol min/aver 0.327 load imb.: force 12.5% pme mesh/force 1.082 Step Time 19146000 38292.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50782e+03 2.39958e+04 1.79569e+04 1.78744e+02 3.49266e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61024e+04 -1.80018e+03 -2.60077e+05 6.24576e+02 -1.45019e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43833e+04 -9.06354e+04 6.42641e+05 2.91091e+02 7.15943e+01 Constr. rmsd 2.98515e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19146999 vol min/aver 0.328! load imb.: force 10.3% pme mesh/force 1.094 Step Time 19147000 38294.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41736e+03 2.41054e+04 1.80163e+04 2.07565e+02 3.53389e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61737e+04 -2.43633e+03 -2.59206e+05 6.42672e+02 -1.44545e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49078e+04 -8.96375e+04 6.42604e+05 2.93898e+02 -1.28303e+02 Constr. rmsd 2.98055e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19147999 vol min/aver 0.344! load imb.: force 8.4% pme mesh/force 1.106 Step Time 19148000 38296.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38128e+03 2.43093e+04 1.80075e+04 1.75466e+02 3.46691e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59961e+04 -2.21984e+03 -2.58659e+05 6.58323e+02 -1.43884e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51877e+04 -8.86964e+04 6.42621e+05 2.95396e+02 1.06121e+02 Constr. rmsd 3.02849e-06 DD step 19148999 vol min/aver 0.322 load imb.: force 7.7% pme mesh/force 1.140 Step Time 19149000 38298.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40431e+03 2.44400e+04 1.80355e+04 1.81505e+02 3.53160e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60939e+04 -2.75684e+03 -2.58393e+05 6.54258e+02 -1.43809e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54168e+04 -8.83920e+04 6.42517e+05 2.96623e+02 7.49778e+00 Constr. rmsd 3.00812e-06 DD step 19149999 vol min/aver 0.322 load imb.: force 9.7% pme mesh/force 1.128 Step Time 19150000 38300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37645e+03 2.43758e+04 1.80978e+04 2.01090e+02 3.39124e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61172e+04 -1.83649e+03 -2.59915e+05 6.08359e+02 -1.44583e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48056e+04 -8.97774e+04 6.42659e+05 2.93351e+02 2.23562e+02 Constr. rmsd 2.84127e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19150999 vol min/aver 0.345! load imb.: force 9.1% pme mesh/force 1.103 Step Time 19151000 38302.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58969e+03 2.46204e+04 1.79577e+04 1.45620e+02 3.30716e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61747e+04 -1.95591e+03 -2.58874e+05 6.13943e+02 -1.43421e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51333e+04 -8.82873e+04 6.42753e+05 2.95105e+02 -3.05904e+02 Constr. rmsd 3.03176e-06 DD step 19151999 vol min/aver 0.351 load imb.: force 9.0% pme mesh/force 1.097 Step Time 19152000 38304.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51282e+03 2.41442e+04 1.82348e+04 2.13643e+02 3.31362e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63366e+04 -2.19250e+03 -2.58817e+05 6.38207e+02 -1.43615e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52374e+04 -8.83779e+04 6.42844e+05 2.95663e+02 -4.31582e+02 Constr. rmsd 2.88337e-06 DD step 19152999 vol min/aver 0.349 load imb.: force 9.4% pme mesh/force 1.086 Step Time 19153000 38306.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28101e+03 2.44541e+04 1.78939e+04 1.71021e+02 3.64122e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63343e+04 -2.41399e+03 -2.58439e+05 6.15991e+02 -1.43461e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61245e+04 -8.73366e+04 6.42986e+05 3.00411e+02 8.32936e+02 Constr. rmsd 3.02412e-06 DD step 19153999 vol min/aver 0.347 load imb.: force 12.1% pme mesh/force 1.062 Step Time 19154000 38308.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24240e+03 2.42368e+04 1.79364e+04 1.86759e+02 3.45428e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62774e+04 -2.03377e+03 -2.58717e+05 6.18894e+02 -1.43797e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57007e+04 -8.80966e+04 6.43035e+05 2.98142e+02 6.65315e+02 Constr. rmsd 3.09140e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19154999 vol min/aver 0.334! load imb.: force 13.8% pme mesh/force 1.112 Step Time 19155000 38310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40274e+03 2.45335e+04 1.79647e+04 1.80401e+02 3.49825e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61564e+04 -2.67078e+03 -2.58358e+05 6.66677e+02 -1.43626e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62130e+04 -8.74132e+04 6.42998e+05 3.00885e+02 1.04506e+02 Constr. rmsd 3.15019e-06 DD step 19155999 vol min/aver 0.355 load imb.: force 9.0% pme mesh/force 1.158 Step Time 19156000 38312.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45903e+03 2.45064e+04 1.80925e+04 1.79068e+02 3.43269e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59932e+04 -1.86703e+03 -2.59217e+05 6.33420e+02 -1.43787e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54402e+04 -8.83473e+04 6.43037e+05 2.96748e+02 1.48990e+02 Constr. rmsd 2.91242e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19156999 vol min/aver 0.365! load imb.: force 9.2% pme mesh/force 1.097 Step Time 19157000 38314.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41918e+03 2.42090e+04 1.80030e+04 1.89550e+02 3.58123e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63566e+04 -2.98400e+03 -2.57965e+05 5.99951e+02 -1.43590e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50442e+04 -8.85459e+04 6.42972e+05 2.94628e+02 3.81935e+02 Constr. rmsd 3.10263e-06 DD step 19157999 vol min/aver 0.367 load imb.: force 8.5% pme mesh/force 1.128 Step Time 19158000 38316.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43144e+03 2.43550e+04 1.79240e+04 2.23673e+02 3.35966e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61872e+04 -2.23930e+03 -2.58826e+05 5.82745e+02 -1.44002e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53799e+04 -8.86220e+04 6.43100e+05 2.96425e+02 -2.87279e+02 Constr. rmsd 2.97268e-06 DD step 19158999 vol min/aver 0.349 load imb.: force 9.1% pme mesh/force 1.123 Step Time 19159000 38318.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41380e+03 2.43392e+04 1.80370e+04 1.68265e+02 3.48214e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62574e+04 -2.33490e+03 -2.59060e+05 5.96036e+02 -1.44101e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57863e+04 -8.83146e+04 6.43003e+05 2.98600e+02 -2.56095e+02 Constr. rmsd 2.93514e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19159999 vol min/aver 0.341! load imb.: force 12.2% pme mesh/force 1.097 Step Time 19160000 38320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35479e+03 2.40009e+04 1.79309e+04 1.94329e+02 3.44213e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64794e+04 -2.21144e+03 -2.58665e+05 6.55122e+02 -1.43819e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54674e+04 -8.83515e+04 6.43191e+05 2.96893e+02 -1.65437e+02 Constr. rmsd 3.09311e-06 DD step 19160999 vol min/aver 0.348 load imb.: force 9.3% pme mesh/force 1.145 Step Time 19161000 38322.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47531e+03 2.48510e+04 1.80353e+04 1.80274e+02 3.46024e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64651e+04 -2.32409e+03 -2.58863e+05 5.77007e+02 -1.43142e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59060e+04 -8.72364e+04 6.43134e+05 2.99241e+02 -3.66192e+02 Constr. rmsd 3.18551e-06 DD step 19161999 vol min/aver 0.352 load imb.: force 9.2% pme mesh/force 1.121 Step Time 19162000 38324.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46341e+03 2.46312e+04 1.80147e+04 2.07765e+02 3.38838e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64125e+04 -2.00835e+03 -2.59461e+05 6.12508e+02 -1.43739e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59523e+04 -8.77868e+04 6.43234e+05 2.99489e+02 -2.63363e+01 Constr. rmsd 3.13180e-06 DD step 19162999 vol min/aver 0.338 load imb.: force 10.4% pme mesh/force 1.109 Step Time 19163000 38326.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46508e+03 2.40584e+04 1.79863e+04 1.86356e+02 3.53202e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61524e+04 -1.88830e+03 -2.59126e+05 6.94067e+02 -1.43940e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56207e+04 -8.83189e+04 6.43271e+05 2.97714e+02 3.84868e+02 Constr. rmsd 3.18081e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19163999 vol min/aver 0.361! load imb.: force 11.3% pme mesh/force 1.105 Step Time 19164000 38328.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32570e+03 2.41284e+04 1.79336e+04 2.13466e+02 3.42419e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62828e+04 -1.73692e+03 -2.60119e+05 6.32759e+02 -1.44915e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54840e+04 -8.94314e+04 6.43284e+05 2.96982e+02 4.01861e+02 Constr. rmsd 3.09261e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19164999 vol min/aver 0.340! load imb.: force 12.4% pme mesh/force 1.100 Step Time 19165000 38330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43019e+03 2.42139e+04 1.80688e+04 1.53617e+02 3.37880e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61299e+04 -2.12189e+03 -2.59095e+05 6.17316e+02 -1.44225e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53802e+04 -8.88445e+04 6.43408e+05 2.96427e+02 -1.02475e+02 Constr. rmsd 2.97159e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19165999 vol min/aver 0.369! load imb.: force 8.5% pme mesh/force 1.118 Step Time 19166000 38332.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63810e+03 2.45099e+04 1.81354e+04 1.66193e+02 3.29155e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59539e+04 -2.57874e+03 -2.58534e+05 6.11189e+02 -1.43806e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52114e+04 -8.85951e+04 6.43506e+05 2.95523e+02 -4.97796e+02 Constr. rmsd 2.95845e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19166999 vol min/aver 0.338! load imb.: force 8.0% pme mesh/force 1.077 Step Time 19167000 38334.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55726e+03 2.43994e+04 1.80598e+04 1.73058e+02 3.52333e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61132e+04 -2.05128e+03 -2.58544e+05 6.24377e+02 -1.43145e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54998e+04 -8.76450e+04 6.43364e+05 2.97067e+02 7.79581e+02 Constr. rmsd 2.95544e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19167999 vol min/aver 0.338! load imb.: force 10.0% pme mesh/force 1.119 Step Time 19168000 38336.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57469e+03 2.43730e+04 1.79466e+04 2.29642e+02 3.47322e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61509e+04 -1.90227e+03 -2.59071e+05 6.55324e+02 -1.43570e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56508e+04 -8.79194e+04 6.43407e+05 2.97875e+02 -2.57234e+00 Constr. rmsd 2.96252e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19168999 vol min/aver 0.345! load imb.: force 7.7% pme mesh/force 1.115 Step Time 19169000 38338.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68001e+03 2.45846e+04 1.80426e+04 1.90421e+02 3.32900e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60034e+04 -2.42755e+03 -2.58448e+05 5.84879e+02 -1.43461e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55689e+04 -8.78918e+04 6.43412e+05 2.97437e+02 -6.46842e+02 Constr. rmsd 2.97513e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19169999 vol min/aver 0.351! load imb.: force 10.4% pme mesh/force 1.096 Step Time 19170000 38340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49762e+03 2.44125e+04 1.81676e+04 1.74581e+02 3.59007e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63804e+04 -2.78647e+03 -2.58061e+05 5.91157e+02 -1.43034e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52167e+04 -8.78170e+04 6.43523e+05 2.95552e+02 -5.08357e+01 Constr. rmsd 3.05948e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19170999 vol min/aver 0.349! load imb.: force 9.8% pme mesh/force 1.077 Step Time 19171000 38342.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50703e+03 2.42629e+04 1.79972e+04 1.81635e+02 3.51771e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60731e+04 -1.57377e+03 -2.59108e+05 6.14682e+02 -1.43527e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54927e+04 -8.80343e+04 6.43615e+05 2.97029e+02 5.31372e+02 Constr. rmsd 3.00778e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19171999 vol min/aver 0.345! load imb.: force 12.3% pme mesh/force 1.096 Step Time 19172000 38344.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42269e+03 2.42091e+04 1.79796e+04 1.50896e+02 3.46618e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64943e+04 -1.82721e+03 -2.59957e+05 6.74301e+02 -1.44387e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52928e+04 -8.90946e+04 6.43692e+05 2.95959e+02 1.93812e+02 Constr. rmsd 3.07839e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19172999 vol min/aver 0.334! load imb.: force 7.7% pme mesh/force 1.108 Step Time 19173000 38346.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34821e+03 2.44889e+04 1.80905e+04 1.81105e+02 3.41401e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60932e+04 -2.84091e+03 -2.59169e+05 6.51457e+02 -1.44742e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51497e+04 -8.95925e+04 6.43744e+05 2.95193e+02 -1.34661e+02 Constr. rmsd 2.98681e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19173999 vol min/aver 0.327! load imb.: force 9.0% pme mesh/force 1.079 Step Time 19174000 38348.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41440e+03 2.39056e+04 1.79216e+04 1.83976e+02 3.50157e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61033e+04 -2.26072e+03 -2.59691e+05 6.50619e+02 -1.45271e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54000e+04 -8.98710e+04 6.43763e+05 2.96533e+02 2.27630e+02 Constr. rmsd 2.86461e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19174999 vol min/aver 0.342! load imb.: force 11.4% pme mesh/force 1.077 Step Time 19175000 38350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44082e+03 2.39951e+04 1.80068e+04 1.75601e+02 3.55993e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63200e+04 -1.59760e+03 -2.60460e+05 6.48298e+02 -1.44911e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53896e+04 -8.95209e+04 6.43791e+05 2.96477e+02 8.23749e+01 Constr. rmsd 2.93255e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19175999 vol min/aver 0.336! load imb.: force 11.2% pme mesh/force 1.081 Step Time 19176000 38352.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50627e+03 2.44898e+04 1.80251e+04 1.57092e+02 3.46861e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60820e+04 -2.07363e+03 -2.59940e+05 6.49227e+02 -1.44636e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50576e+04 -8.95781e+04 6.43905e+05 2.94700e+02 -5.87107e+01 Constr. rmsd 2.85204e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19176999 vol min/aver 0.334! load imb.: force 9.9% pme mesh/force 1.074 Step Time 19177000 38354.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34187e+03 2.39874e+04 1.80774e+04 1.71951e+02 3.60387e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63250e+04 -2.21138e+03 -2.59722e+05 6.49889e+02 -1.44776e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49796e+04 -8.97964e+04 6.43995e+05 2.94282e+02 5.61163e+02 Constr. rmsd 3.07850e-06 DD step 19177999 vol min/aver 0.319 load imb.: force 11.5% pme mesh/force 1.090 Step Time 19178000 38356.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53662e+03 2.42233e+04 1.80496e+04 2.01359e+02 3.38545e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59715e+04 -1.93444e+03 -2.60278e+05 6.10874e+02 -1.45234e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46872e+04 -9.05465e+04 6.44073e+05 2.92718e+02 1.86102e+02 Constr. rmsd 2.88757e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19178999 vol min/aver 0.334! load imb.: force 9.5% pme mesh/force 1.150 Step Time 19179000 38358.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40823e+03 2.42170e+04 1.80075e+04 1.75066e+02 3.43128e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59584e+04 -2.69348e+03 -2.59124e+05 5.86676e+02 -1.45033e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51048e+04 -8.99283e+04 6.43988e+05 2.94953e+02 -9.03263e+01 Constr. rmsd 2.98658e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19179999 vol min/aver 0.302! load imb.: force 8.8% pme mesh/force 1.108 Step Time 19180000 38360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43507e+03 2.43740e+04 1.80809e+04 2.02763e+02 3.43822e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60944e+04 -2.38604e+03 -2.59123e+05 6.15210e+02 -1.44268e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54220e+04 -8.88462e+04 6.43842e+05 2.96651e+02 8.54452e+01 Constr. rmsd 3.02221e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19180999 vol min/aver 0.276! load imb.: force 8.2% pme mesh/force 1.123 Step Time 19181000 38362.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51330e+03 2.43905e+04 1.80307e+04 1.54818e+02 3.51401e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60939e+04 -2.82125e+03 -2.58046e+05 6.48091e+02 -1.43522e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53890e+04 -8.81326e+04 6.43942e+05 2.96474e+02 1.76248e+02 Constr. rmsd 3.00965e-06 DD step 19181999 vol min/aver 0.320 load imb.: force 8.1% pme mesh/force 1.092 Step Time 19182000 38364.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38022e+03 2.44196e+04 1.78993e+04 1.76177e+02 3.56520e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61655e+04 -2.61207e+03 -2.58015e+05 6.40711e+02 -1.43380e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53488e+04 -8.80312e+04 6.44032e+05 2.96259e+02 1.45060e+01 Constr. rmsd 3.03737e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19182999 vol min/aver 0.322! load imb.: force 12.4% pme mesh/force 1.092 Step Time 19183000 38366.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64015e+03 2.46521e+04 1.81254e+04 1.99638e+02 3.45645e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60662e+04 -2.86861e+03 -2.57331e+05 6.42570e+02 -1.42418e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54376e+04 -8.69799e+04 6.44102e+05 2.96734e+02 1.20876e+02 Constr. rmsd 3.18350e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19183999 vol min/aver 0.327! load imb.: force 10.0% pme mesh/force 1.096 Step Time 19184000 38368.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47215e+03 2.40336e+04 1.80705e+04 1.90986e+02 3.53970e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59770e+04 -2.73332e+03 -2.58361e+05 6.35697e+02 -1.44175e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48117e+04 -8.93631e+04 6.44103e+05 2.93384e+02 -9.81416e+01 Constr. rmsd 3.00396e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19184999 vol min/aver 0.311! load imb.: force 9.7% pme mesh/force 1.090 Step Time 19185000 38370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23962e+03 2.41342e+04 1.80163e+04 2.09164e+02 3.52529e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60258e+04 -1.99628e+03 -2.59353e+05 5.74387e+02 -1.44625e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52986e+04 -8.93260e+04 6.44179e+05 2.95990e+02 3.96324e+01 Constr. rmsd 2.99668e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19185999 vol min/aver 0.335! load imb.: force 11.3% pme mesh/force 1.097 Step Time 19186000 38372.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37355e+03 2.44955e+04 1.80176e+04 1.81516e+02 3.40067e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59834e+04 -2.23246e+03 -2.58960e+05 5.89676e+02 -1.44151e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50379e+04 -8.91127e+04 6.44222e+05 2.94595e+02 -8.47167e+01 Constr. rmsd 2.96312e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19186999 vol min/aver 0.351! load imb.: force 8.7% pme mesh/force 1.098 Step Time 19187000 38374.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48324e+03 2.46909e+04 1.80066e+04 1.79604e+02 3.33691e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57787e+04 -2.40577e+03 -2.58740e+05 6.22223e+02 -1.44048e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50329e+04 -8.90147e+04 6.44303e+05 2.94568e+02 -6.66568e+01 Constr. rmsd 2.97765e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19187999 vol min/aver 0.358! load imb.: force 9.2% pme mesh/force 1.102 Step Time 19188000 38376.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53747e+03 2.44773e+04 1.79549e+04 1.69692e+02 3.45290e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61375e+04 -2.38983e+03 -2.58779e+05 5.95168e+02 -1.43844e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60876e+04 -8.77562e+04 6.44313e+05 3.00213e+02 -9.43371e+01 Constr. rmsd 3.17480e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19188999 vol min/aver 0.360! load imb.: force 11.8% pme mesh/force 1.125 Step Time 19189000 38378.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44395e+03 2.43976e+04 1.78557e+04 2.19347e+02 3.50903e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63079e+04 -2.62790e+03 -2.58989e+05 6.38332e+02 -1.44245e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59978e+04 -8.82472e+04 6.44555e+05 2.99733e+02 6.74843e+01 Constr. rmsd 2.99184e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19189999 vol min/aver 0.355! load imb.: force 14.0% pme mesh/force 1.100 Step Time 19190000 38380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37799e+03 2.45725e+04 1.79493e+04 1.61835e+02 3.43635e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62428e+04 -2.80427e+03 -2.58704e+05 6.04095e+02 -1.44163e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54575e+04 -8.87058e+04 6.44537e+05 2.96840e+02 -7.48647e+01 Constr. rmsd 3.13096e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19190999 vol min/aver 0.352! load imb.: force 10.8% pme mesh/force 1.107 Step Time 19191000 38382.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43297e+03 2.45038e+04 1.80449e+04 1.78186e+02 3.59913e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62367e+04 -2.76641e+03 -2.58635e+05 6.71285e+02 -1.43735e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49610e+04 -8.87738e+04 6.44392e+05 2.94183e+02 2.13613e+02 Constr. rmsd 3.14263e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19191999 vol min/aver 0.341! load imb.: force 9.8% pme mesh/force 1.141 Step Time 19192000 38384.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60042e+03 2.43554e+04 1.79236e+04 1.48724e+02 3.41036e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60875e+04 -2.55760e+03 -2.58732e+05 6.28718e+02 -1.44135e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56655e+04 -8.84691e+04 6.44313e+05 2.97954e+02 -4.27693e+02 Constr. rmsd 3.01018e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19192999 vol min/aver 0.333! load imb.: force 12.0% pme mesh/force 1.087 Step Time 19193000 38386.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47646e+03 2.41718e+04 1.78913e+04 1.80365e+02 3.49534e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59483e+04 -2.74444e+03 -2.58385e+05 6.10617e+02 -1.44355e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61640e+04 -8.81914e+04 6.44492e+05 3.00622e+02 -9.78270e+00 Constr. rmsd 3.18303e-06 DD step 19193999 vol min/aver 0.342 load imb.: force 10.9% pme mesh/force 1.088 Step Time 19194000 38388.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58232e+03 2.42722e+04 1.79462e+04 1.93190e+02 3.36356e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57975e+04 -2.59861e+03 -2.57896e+05 6.35089e+02 -1.43704e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57306e+04 -8.79736e+04 6.44350e+05 2.98302e+02 -4.21067e+02 Constr. rmsd 3.05979e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19194999 vol min/aver 0.356! load imb.: force 9.3% pme mesh/force 1.055 Step Time 19195000 38390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33668e+03 2.43282e+04 1.79011e+04 1.80780e+02 3.40117e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61725e+04 -2.62828e+03 -2.58737e+05 6.76590e+02 -1.44368e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.65195e+04 -8.78485e+04 6.44512e+05 3.02525e+02 -5.02321e+02 Constr. rmsd 2.99289e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19195999 vol min/aver 0.322! load imb.: force 9.3% pme mesh/force 1.093 Step Time 19196000 38392.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44279e+03 2.41593e+04 1.77480e+04 2.20523e+02 3.35813e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61879e+04 -2.72846e+03 -2.58505e+05 5.95389e+02 -1.44521e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49543e+04 -8.95668e+04 6.44513e+05 2.94147e+02 -1.04491e+02 Constr. rmsd 2.91536e-06 DD step 19196999 vol min/aver 0.343 load imb.: force 12.8% pme mesh/force 1.124 Step Time 19197000 38394.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41825e+03 2.41388e+04 1.78716e+04 1.89247e+02 3.41335e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62627e+04 -2.98591e+03 -2.58212e+05 5.97917e+02 -1.44306e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48282e+04 -8.94781e+04 6.44658e+05 2.93472e+02 -1.37009e+01 Constr. rmsd 2.89033e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19197999 vol min/aver 0.363! load imb.: force 10.3% pme mesh/force 1.057 Step Time 19198000 38396.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43545e+03 2.39537e+04 1.79408e+04 2.07714e+02 3.45042e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62191e+04 -2.41590e+03 -2.59488e+05 6.47152e+02 -1.45050e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45543e+04 -9.04957e+04 6.44711e+05 2.92006e+02 -1.19577e+02 Constr. rmsd 3.01257e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19198999 vol min/aver 0.350! load imb.: force 9.6% pme mesh/force 1.098 Step Time 19199000 38398.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50167e+03 2.45434e+04 1.81363e+04 2.19875e+02 3.34622e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60070e+04 -2.46174e+03 -2.59160e+05 6.44505e+02 -1.44223e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58141e+04 -8.84089e+04 6.44871e+05 2.98749e+02 -1.11375e+02 Constr. rmsd 2.92309e-06 DD step 19199999 vol min/aver 0.355 load imb.: force 8.6% pme mesh/force 1.110 Step Time 19200000 38400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57402e+03 2.41435e+04 1.79649e+04 1.87251e+02 3.46887e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60800e+04 -2.77983e+03 -2.58066e+05 6.07809e+02 -1.43820e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53277e+04 -8.84921e+04 6.44863e+05 2.96145e+02 -7.20528e+01 Constr. rmsd 2.91666e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19200999 vol min/aver 0.364! load imb.: force 7.9% pme mesh/force 1.090 Step Time 19201000 38402.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55896e+03 2.44903e+04 1.79512e+04 1.78344e+02 3.56883e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61878e+04 -2.96836e+03 -2.57963e+05 6.47121e+02 -1.43349e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53034e+04 -8.80452e+04 6.44929e+05 2.96016e+02 1.39562e+02 Constr. rmsd 2.99515e-06 DD step 19201999 vol min/aver 0.329 load imb.: force 9.7% pme mesh/force 1.092 Step Time 19202000 38404.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53587e+03 2.44073e+04 1.78062e+04 2.22019e+02 3.45280e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61795e+04 -2.65951e+03 -2.58789e+05 6.05928e+02 -1.44239e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56227e+04 -8.86163e+04 6.44846e+05 2.97725e+02 -5.93584e+01 Constr. rmsd 3.07316e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19202999 vol min/aver 0.333! load imb.: force 11.5% pme mesh/force 1.061 Step Time 19203000 38406.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60430e+03 2.47292e+04 1.80666e+04 2.04582e+02 3.40310e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60922e+04 -2.84847e+03 -2.58206e+05 6.86379e+02 -1.43269e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52284e+04 -8.80403e+04 6.45004e+05 2.95614e+02 -2.00247e+02 Constr. rmsd 2.98237e-06 DD step 19203999 vol min/aver 0.317 load imb.: force 11.0% pme mesh/force 1.087 Step Time 19204000 38408.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47647e+03 2.43423e+04 1.79656e+04 1.99151e+02 3.38869e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62650e+04 -2.69674e+03 -2.58602e+05 6.19361e+02 -1.44042e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58852e+04 -8.81572e+04 6.44954e+05 2.99130e+02 -1.65244e+02 Constr. rmsd 2.99358e-06 DD step 19204999 vol min/aver 0.323 load imb.: force 11.1% pme mesh/force 1.080 Step Time 19205000 38410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46470e+03 2.43088e+04 1.80422e+04 1.87466e+02 3.49167e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60038e+04 -2.94715e+03 -2.58161e+05 6.57164e+02 -1.43952e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58322e+04 -8.81199e+04 6.45086e+05 2.98846e+02 -2.52565e+02 Constr. rmsd 3.06112e-06 DD step 19205999 vol min/aver 0.345 load imb.: force 11.4% pme mesh/force 1.116 Step Time 19206000 38412.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69190e+03 2.40426e+04 1.79366e+04 1.75962e+02 3.38553e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60944e+04 -2.33031e+03 -2.59229e+05 6.10432e+02 -1.44622e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53828e+04 -8.92394e+04 6.45097e+05 2.96441e+02 -4.00374e+02 Constr. rmsd 2.91436e-06 DD step 19206999 vol min/aver 0.350 load imb.: force 10.5% pme mesh/force 1.098 Step Time 19207000 38414.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45047e+03 2.38228e+04 1.79778e+04 1.77038e+02 3.51029e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59338e+04 -2.27883e+03 -2.59254e+05 6.36937e+02 -1.45024e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45467e+04 -9.04769e+04 6.45148e+05 2.91965e+02 -1.26071e+02 Constr. rmsd 3.02372e-06 DD step 19207999 vol min/aver 0.330 load imb.: force 8.4% pme mesh/force 1.103 Step Time 19208000 38416.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44223e+03 2.39826e+04 1.78759e+04 1.82396e+02 3.39574e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59929e+04 -3.05288e+03 -2.58942e+05 6.41710e+02 -1.45482e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43731e+04 -9.11086e+04 6.45277e+05 2.91036e+02 -3.07522e+02 Constr. rmsd 2.86748e-06 DD step 19208999 vol min/aver 0.320 load imb.: force 9.5% pme mesh/force 1.060 Step Time 19209000 38418.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72627e+03 2.35141e+04 1.78481e+04 2.26689e+02 3.47521e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59088e+04 -2.56107e+03 -2.59363e+05 6.36570e+02 -1.45588e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48297e+04 -9.07581e+04 6.45286e+05 2.93480e+02 -5.62931e+02 Constr. rmsd 2.96944e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19209999 vol min/aver 0.347! load imb.: force 12.0% pme mesh/force 1.158 Step Time 19210000 38420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44182e+03 2.37880e+04 1.78911e+04 1.81729e+02 3.50136e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62143e+04 -2.16798e+03 -2.59667e+05 6.08406e+02 -1.45208e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48004e+04 -9.04075e+04 6.45438e+05 2.93323e+02 2.17112e+02 Constr. rmsd 2.99744e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19210999 vol min/aver 0.340! load imb.: force 11.7% pme mesh/force 1.065 Step Time 19211000 38422.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47086e+03 2.44629e+04 1.79210e+04 1.77711e+02 3.33446e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58862e+04 -2.31944e+03 -2.59997e+05 6.38758e+02 -1.45424e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51489e+04 -9.02753e+04 6.45578e+05 2.95188e+02 -6.30514e+02 Constr. rmsd 3.10515e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19211999 vol min/aver 0.348! load imb.: force 12.9% pme mesh/force 1.085 Step Time 19212000 38424.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42323e+03 2.38117e+04 1.79214e+04 1.84088e+02 3.48344e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61290e+04 -2.16441e+03 -2.59716e+05 6.21589e+02 -1.45306e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54851e+04 -8.98209e+04 6.45531e+05 2.96988e+02 2.30658e+02 Constr. rmsd 3.07807e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19212999 vol min/aver 0.349! load imb.: force 9.6% pme mesh/force 1.075 Step Time 19213000 38426.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33293e+03 2.43538e+04 1.79592e+04 1.84728e+02 3.35961e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57589e+04 -2.76697e+03 -2.58852e+05 5.88819e+02 -1.45080e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55089e+04 -8.95715e+04 6.45700e+05 2.97116e+02 -1.96207e+02 Constr. rmsd 3.02760e-06 DD step 19213999 vol min/aver 0.354 load imb.: force 11.7% pme mesh/force 1.109 Step Time 19214000 38428.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34984e+03 2.41789e+04 1.77238e+04 1.96105e+02 3.32712e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59163e+04 -2.24662e+03 -2.59146e+05 6.60904e+02 -1.45040e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48590e+04 -9.01806e+04 6.45389e+05 2.93637e+02 -1.47385e+02 Constr. rmsd 2.95156e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19214999 vol min/aver 0.359! load imb.: force 10.2% pme mesh/force 1.084 Step Time 19215000 38430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44865e+03 2.36884e+04 1.78499e+04 1.83290e+02 3.39592e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61099e+04 -2.30356e+03 -2.59673e+05 6.35342e+02 -1.45665e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50642e+04 -9.06006e+04 6.45542e+05 2.94735e+02 -9.22183e+01 Constr. rmsd 3.02303e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19215999 vol min/aver 0.349! load imb.: force 12.1% pme mesh/force 1.072 Step Time 19216000 38432.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48941e+03 2.41131e+04 1.80635e+04 1.73725e+02 3.46321e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62329e+04 -2.86059e+03 -2.58806e+05 6.13148e+02 -1.44517e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46039e+04 -8.99133e+04 6.45617e+05 2.92272e+02 2.94881e+02 Constr. rmsd 2.93179e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19216999 vol min/aver 0.341! load imb.: force 11.9% pme mesh/force 1.083 Step Time 19217000 38434.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49004e+03 2.41766e+04 1.78426e+04 2.10889e+02 3.37800e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59821e+04 -2.58995e+03 -2.58751e+05 6.16557e+02 -1.44644e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52666e+04 -8.93775e+04 6.45447e+05 2.95819e+02 -2.97911e+02 Constr. rmsd 3.05515e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19217999 vol min/aver 0.323! load imb.: force 12.0% pme mesh/force 1.141 Step Time 19218000 38436.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40866e+03 2.40391e+04 1.80088e+04 1.95621e+02 3.51060e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61845e+04 -1.77492e+03 -2.59766e+05 6.28024e+02 -1.44566e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48489e+04 -8.97168e+04 6.45538e+05 2.93583e+02 1.29204e+02 Constr. rmsd 2.84965e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19218999 vol min/aver 0.310! load imb.: force 10.3% pme mesh/force 1.078 Step Time 19219000 38438.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51206e+03 2.41030e+04 1.79689e+04 1.74165e+02 3.33911e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61210e+04 -2.18875e+03 -2.59604e+05 6.26437e+02 -1.44948e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51715e+04 -8.97761e+04 6.45588e+05 2.95310e+02 -2.38908e+02 Constr. rmsd 2.99894e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19219999 vol min/aver 0.339! load imb.: force 9.3% pme mesh/force 1.099 Step Time 19220000 38440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28187e+03 2.41321e+04 1.79364e+04 1.90185e+02 3.33146e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60345e+04 -1.79606e+03 -2.60349e+05 6.42836e+02 -1.45595e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46119e+04 -9.09835e+04 6.45694e+05 2.92314e+02 -9.88036e+01 Constr. rmsd 2.97583e-06 DD step 19220999 vol min/aver 0.344 load imb.: force 10.4% pme mesh/force 1.116 Step Time 19221000 38442.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26626e+03 2.40775e+04 1.79478e+04 1.57235e+02 3.46872e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58097e+04 -2.14780e+03 -2.60109e+05 6.00821e+02 -1.45928e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48985e+04 -9.10300e+04 6.45799e+05 2.93848e+02 3.72762e+02 Constr. rmsd 3.01635e-06 DD step 19221999 vol min/aver 0.328 load imb.: force 9.5% pme mesh/force 1.112 Step Time 19222000 38444.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36293e+03 2.46047e+04 1.78933e+04 1.85488e+02 3.47716e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60541e+04 -2.81073e+03 -2.59173e+05 6.27385e+02 -1.44779e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51001e+04 -8.96786e+04 6.45845e+05 2.94927e+02 -7.46556e+00 Constr. rmsd 3.08414e-06 DD step 19222999 vol min/aver 0.334 load imb.: force 10.0% pme mesh/force 1.108 Step Time 19223000 38446.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62572e+03 2.43848e+04 1.78863e+04 1.68974e+02 3.43180e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60064e+04 -1.76057e+03 -2.59609e+05 6.15319e+02 -1.44250e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56333e+04 -8.86166e+04 6.45836e+05 2.97781e+02 -2.70511e+02 Constr. rmsd 3.05688e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19223999 vol min/aver 0.344! load imb.: force 14.0% pme mesh/force 1.084 Step Time 19224000 38448.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42060e+03 2.43798e+04 1.80975e+04 1.87294e+02 3.56311e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61451e+04 -3.04799e+03 -2.58191e+05 5.86494e+02 -1.43859e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51244e+04 -8.87343e+04 6.45950e+05 2.95058e+02 1.65996e+02 Constr. rmsd 2.98785e-06 DD step 19224999 vol min/aver 0.340 load imb.: force 7.4% pme mesh/force 1.125 Step Time 19225000 38450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50350e+03 2.45005e+04 1.80180e+04 1.95538e+02 3.46556e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58734e+04 -2.44166e+03 -2.58737e+05 6.41633e+02 -1.43980e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53903e+04 -8.85900e+04 6.45931e+05 2.96481e+02 9.83933e+01 Constr. rmsd 2.96900e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19225999 vol min/aver 0.347! load imb.: force 9.6% pme mesh/force 1.141 Step Time 19226000 38452.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43901e+03 2.45037e+04 1.77893e+04 1.83742e+02 3.42132e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60908e+04 -2.48927e+03 -2.59098e+05 6.58379e+02 -1.44501e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52755e+04 -8.92255e+04 6.45926e+05 2.95866e+02 -2.90201e+01 Constr. rmsd 3.14859e-06 DD step 19226999 vol min/aver 0.353 load imb.: force 12.4% pme mesh/force 1.132 Step Time 19227000 38454.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47744e+03 2.49258e+04 1.78035e+04 2.20786e+02 3.47798e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57774e+04 -2.43698e+03 -2.57940e+05 5.98709e+02 -1.43096e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55785e+04 -8.75172e+04 6.45903e+05 2.97488e+02 2.07161e+02 Constr. rmsd 3.12116e-06 DD step 19227999 vol min/aver 0.338 load imb.: force 8.7% pme mesh/force 1.125 Step Time 19228000 38456.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62426e+03 2.44132e+04 1.77086e+04 1.81384e+02 3.33714e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58147e+04 -1.85996e+03 -2.58988e+05 6.24046e+02 -1.44144e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56234e+04 -8.85209e+04 6.45905e+05 2.97728e+02 1.74718e+02 Constr. rmsd 3.01830e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19228999 vol min/aver 0.359! load imb.: force 9.2% pme mesh/force 1.096 Step Time 19229000 38458.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62907e+03 2.44669e+04 1.81359e+04 1.93792e+02 3.53269e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58584e+04 -1.91840e+03 -2.58506e+05 6.78090e+02 -1.42929e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62986e+04 -8.66307e+04 6.45847e+05 3.01342e+02 9.09448e+01 Constr. rmsd 3.25677e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19229999 vol min/aver 0.358! load imb.: force 9.8% pme mesh/force 1.101 Step Time 19230000 38460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56066e+03 2.41785e+04 1.79153e+04 1.89171e+02 3.47651e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61457e+04 -2.30140e+03 -2.59011e+05 6.24370e+02 -1.44222e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51512e+04 -8.90708e+04 6.45812e+05 2.95201e+02 3.31090e+02 Constr. rmsd 2.99649e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19230999 vol min/aver 0.359! load imb.: force 9.3% pme mesh/force 1.132 Step Time 19231000 38462.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39620e+03 2.43466e+04 1.79726e+04 1.88437e+02 3.43471e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58277e+04 -2.14242e+03 -2.59475e+05 6.17611e+02 -1.44834e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49483e+04 -8.98854e+04 6.45837e+05 2.94115e+02 -2.39928e+02 Constr. rmsd 2.88529e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19231999 vol min/aver 0.344! load imb.: force 7.6% pme mesh/force 1.174 Step Time 19232000 38464.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61854e+03 2.39514e+04 1.80919e+04 1.73895e+02 3.37925e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59831e+04 -2.26716e+03 -2.59424e+05 6.25359e+02 -1.44868e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53452e+04 -8.95225e+04 6.45832e+05 2.96239e+02 -3.22185e+02 Constr. rmsd 2.97413e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19232999 vol min/aver 0.373! load imb.: force 10.0% pme mesh/force 1.066 Step Time 19233000 38466.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54102e+03 2.44984e+04 1.80160e+04 1.66484e+02 3.45804e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58291e+04 -2.98115e+03 -2.57700e+05 6.43820e+02 -1.43528e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52723e+04 -8.82556e+04 6.45870e+05 2.95849e+02 -2.58560e+02 Constr. rmsd 2.95526e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19233999 vol min/aver 0.348! load imb.: force 10.1% pme mesh/force 1.103 Step Time 19234000 38468.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33871e+03 2.43038e+04 1.78574e+04 1.99113e+02 3.41244e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59857e+04 -3.03340e+03 -2.57721e+05 6.70240e+02 -1.43987e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50396e+04 -8.89475e+04 6.45926e+05 2.94603e+02 -2.53811e+01 Constr. rmsd 3.00127e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19234999 vol min/aver 0.355! load imb.: force 8.4% pme mesh/force 1.145 Step Time 19235000 38470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45679e+03 2.45200e+04 1.80371e+04 1.79812e+02 3.47055e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58649e+04 -3.00139e+03 -2.57918e+05 6.58896e+02 -1.43731e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60708e+04 -8.76603e+04 6.46191e+05 3.00123e+02 5.50233e+02 Constr. rmsd 3.03542e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19235999 vol min/aver 0.347! load imb.: force 8.0% pme mesh/force 1.119 Step Time 19236000 38472.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55464e+03 2.43876e+04 1.79752e+04 2.35416e+02 3.43245e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56890e+04 -2.94383e+03 -2.57581e+05 6.50513e+02 -1.43600e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52504e+04 -8.83501e+04 6.46164e+05 2.95732e+02 -6.53749e+02 Constr. rmsd 2.98502e-06 DD step 19236999 vol min/aver 0.350 load imb.: force 8.0% pme mesh/force 1.128 Step Time 19237000 38474.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40247e+03 2.43201e+04 1.78334e+04 2.12362e+02 3.42989e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61096e+04 -3.23519e+03 -2.57590e+05 6.27961e+02 -1.43890e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54740e+04 -8.84159e+04 6.46309e+05 2.96929e+02 1.29592e+02 Constr. rmsd 3.03003e-06 DD step 19237999 vol min/aver 0.358 load imb.: force 11.1% pme mesh/force 1.098 Step Time 19238000 38476.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24224e+03 2.42481e+04 1.79182e+04 1.97454e+02 3.51631e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59357e+04 -2.08866e+03 -2.59406e+05 6.15066e+02 -1.44822e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51211e+04 -8.97010e+04 6.46349e+05 2.95040e+02 1.30652e+02 Constr. rmsd 3.03445e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19238999 vol min/aver 0.369! load imb.: force 8.5% pme mesh/force 1.129 Step Time 19239000 38478.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50287e+03 2.46155e+04 1.80712e+04 2.12480e+02 3.39507e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58283e+04 -2.59036e+03 -2.58603e+05 6.41062e+02 -1.43927e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53156e+04 -8.86110e+04 6.46548e+05 2.96081e+02 -2.21020e+02 Constr. rmsd 2.97309e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19239999 vol min/aver 0.345! load imb.: force 10.8% pme mesh/force 1.106 Step Time 19240000 38480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64951e+03 2.40536e+04 1.80922e+04 1.99503e+02 3.49911e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57774e+04 -2.28555e+03 -2.58761e+05 6.38926e+02 -1.44137e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51130e+04 -8.90236e+04 6.46463e+05 2.94996e+02 -6.18004e+02 Constr. rmsd 3.03708e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19240999 vol min/aver 0.347! load imb.: force 13.8% pme mesh/force 1.094 Step Time 19241000 38482.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58295e+03 2.44599e+04 1.80529e+04 1.97409e+02 3.34605e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59003e+04 -2.00019e+03 -2.58577e+05 6.24264e+02 -1.43414e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53891e+04 -8.80245e+04 6.46388e+05 2.96474e+02 -2.48267e+02 Constr. rmsd 3.04728e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19241999 vol min/aver 0.361! load imb.: force 8.1% pme mesh/force 1.122 Step Time 19242000 38484.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45790e+03 2.46445e+04 1.78899e+04 1.93026e+02 3.54564e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59069e+04 -2.87419e+03 -2.58106e+05 6.34040e+02 -1.43708e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59542e+04 -8.77537e+04 6.46580e+05 2.99499e+02 2.50295e+02 Constr. rmsd 3.06464e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19242999 vol min/aver 0.372! load imb.: force 12.8% pme mesh/force 1.105 Step Time 19243000 38486.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57194e+03 2.48685e+04 1.80418e+04 1.97752e+02 3.45214e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60069e+04 -2.49740e+03 -2.58583e+05 6.16301e+02 -1.43325e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62094e+04 -8.71156e+04 6.46646e+05 3.00865e+02 2.65345e+02 Constr. rmsd 2.96721e-06 DD step 19243999 vol min/aver 0.362 load imb.: force 8.0% pme mesh/force 1.130 Step Time 19244000 38488.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54726e+03 2.47856e+04 1.80916e+04 1.60048e+02 3.44470e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57698e+04 -2.36640e+03 -2.58560e+05 6.12092e+02 -1.43515e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59467e+04 -8.75686e+04 6.46645e+05 2.99459e+02 1.97847e+02 Constr. rmsd 2.96868e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19244999 vol min/aver 0.345! load imb.: force 11.2% pme mesh/force 1.077 Step Time 19245000 38490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34812e+03 2.39641e+04 1.80234e+04 2.42017e+02 3.52698e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59195e+04 -1.82858e+03 -2.59255e+05 6.50097e+02 -1.44410e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52903e+04 -8.91194e+04 6.46550e+05 2.95946e+02 4.89941e+02 Constr. rmsd 3.11200e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19245999 vol min/aver 0.340! load imb.: force 9.0% pme mesh/force 1.136 Step Time 19246000 38492.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60909e+03 2.39657e+04 1.80680e+04 2.22551e+02 3.47248e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58576e+04 -2.45422e+03 -2.58690e+05 6.64473e+02 -1.44284e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47365e+04 -8.95478e+04 6.46692e+05 2.92981e+02 -1.65957e+02 Constr. rmsd 2.85649e-06 DD step 19246999 vol min/aver 0.321 load imb.: force 8.6% pme mesh/force 1.095 Step Time 19247000 38494.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58599e+03 2.40622e+04 1.79554e+04 1.70330e+02 3.45171e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59062e+04 -2.45620e+03 -2.59469e+05 5.92302e+02 -1.45201e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48278e+04 -9.03730e+04 6.46832e+05 2.93470e+02 -2.34965e+02 Constr. rmsd 2.87097e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19247999 vol min/aver 0.329! load imb.: force 12.5% pme mesh/force 1.095 Step Time 19248000 38496.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47577e+03 2.44866e+04 1.78950e+04 1.87903e+02 3.35617e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57953e+04 -1.72619e+03 -2.60103e+05 6.45337e+02 -1.44987e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51506e+04 -8.98364e+04 6.46756e+05 2.95198e+02 6.82710e+01 Constr. rmsd 2.91789e-06 DD step 19248999 vol min/aver 0.309 load imb.: force 13.0% pme mesh/force 1.103 Step Time 19249000 38498.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53670e+03 2.43227e+04 1.79401e+04 2.15672e+02 3.39633e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59034e+04 -2.72480e+03 -2.58659e+05 6.43979e+02 -1.44425e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49705e+04 -8.94544e+04 6.46693e+05 2.94234e+02 3.23774e+01 Constr. rmsd 3.03582e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19249999 vol min/aver 0.309! load imb.: force 9.3% pme mesh/force 1.116 Step Time 19250000 38500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58650e+03 2.40258e+04 1.80492e+04 2.63754e+02 3.44490e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58086e+04 -2.47738e+03 -2.59034e+05 6.34161e+02 -1.44699e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45888e+04 -9.01099e+04 6.46759e+05 2.92190e+02 -3.76203e+01 Constr. rmsd 2.85752e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19250999 vol min/aver 0.344! load imb.: force 10.3% pme mesh/force 1.068 Step Time 19251000 38502.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51251e+03 2.42529e+04 1.80008e+04 2.04321e+02 3.38850e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60998e+04 -2.07937e+03 -2.60000e+05 6.41113e+02 -1.44980e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51108e+04 -8.98689e+04 6.46978e+05 2.94985e+02 -6.58938e+01 Constr. rmsd 3.02571e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19251999 vol min/aver 0.341! load imb.: force 8.8% pme mesh/force 1.120 Step Time 19252000 38504.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59001e+03 2.41831e+04 1.78589e+04 1.59686e+02 3.50485e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62447e+04 -2.30721e+03 -2.59328e+05 6.19235e+02 -1.44475e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50438e+04 -8.94314e+04 6.46957e+05 2.94626e+02 -3.42920e+02 Constr. rmsd 3.13694e-06 DD step 19252999 vol min/aver 0.334 load imb.: force 10.3% pme mesh/force 1.128 Step Time 19253000 38506.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54353e+03 2.44748e+04 1.79913e+04 1.81260e+02 3.41090e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59670e+04 -2.77244e+03 -2.59246e+05 5.86969e+02 -1.44862e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57170e+04 -8.91454e+04 6.47049e+05 2.98229e+02 -3.83453e+02 Constr. rmsd 3.03739e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19253999 vol min/aver 0.329! load imb.: force 10.2% pme mesh/force 1.123 Step Time 19254000 38508.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44588e+03 2.41382e+04 1.79016e+04 1.55948e+02 3.47682e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62240e+04 -2.52216e+03 -2.58826e+05 6.56015e+02 -1.44350e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54395e+04 -8.89104e+04 6.46972e+05 2.96744e+02 3.88641e+01 Constr. rmsd 3.05201e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19254999 vol min/aver 0.341! load imb.: force 12.7% pme mesh/force 1.116 Step Time 19255000 38510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37081e+03 2.44727e+04 1.82622e+04 1.89012e+02 3.45625e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60087e+04 -2.71794e+03 -2.59050e+05 6.12261e+02 -1.44396e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48464e+04 -8.95500e+04 6.47049e+05 2.93569e+02 -3.18853e+01 Constr. rmsd 2.98326e-06 DD step 19255999 vol min/aver 0.370 load imb.: force 9.0% pme mesh/force 1.102 Step Time 19256000 38512.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33918e+03 2.39782e+04 1.79404e+04 1.97509e+02 3.46602e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60727e+04 -1.93584e+03 -2.59640e+05 6.17834e+02 -1.44964e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48985e+04 -9.00658e+04 6.47073e+05 2.93848e+02 2.69810e+02 Constr. rmsd 2.96156e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19256999 vol min/aver 0.341! load imb.: force 8.5% pme mesh/force 1.123 Step Time 19257000 38514.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43281e+03 2.44966e+04 1.79062e+04 1.94897e+02 3.51396e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58239e+04 -2.34979e+03 -2.58515e+05 6.40342e+02 -1.43856e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52811e+04 -8.85747e+04 6.47104e+05 2.95896e+02 3.74751e+02 Constr. rmsd 3.00308e-06 DD step 19257999 vol min/aver 0.357 load imb.: force 10.7% pme mesh/force 1.108 Step Time 19258000 38516.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47044e+03 2.46824e+04 1.78674e+04 1.94717e+02 3.60155e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61610e+04 -2.14828e+03 -2.59282e+05 6.00631e+02 -1.43852e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63919e+04 -8.74598e+04 6.47258e+05 3.01842e+02 1.50989e+02 Constr. rmsd 3.09174e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19258999 vol min/aver 0.345! load imb.: force 9.7% pme mesh/force 1.102 Step Time 19259000 38518.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50976e+03 2.43808e+04 1.80089e+04 1.79206e+02 3.64859e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62222e+04 -2.77078e+03 -2.58494e+05 6.10637e+02 -1.43704e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63313e+04 -8.73732e+04 6.47217e+05 3.01517e+02 -9.32342e+01 Constr. rmsd 3.03895e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19259999 vol min/aver 0.337! load imb.: force 9.8% pme mesh/force 1.108 Step Time 19260000 38520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47780e+03 2.43082e+04 1.80392e+04 1.76133e+02 3.50878e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59232e+04 -2.98401e+03 -2.58271e+05 6.47584e+02 -1.44174e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47640e+04 -8.94098e+04 6.47094e+05 2.93128e+02 -1.80262e+02 Constr. rmsd 2.97721e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19260999 vol min/aver 0.329! load imb.: force 13.7% pme mesh/force 1.074 Step Time 19261000 38522.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50521e+03 2.45390e+04 1.79188e+04 1.60017e+02 3.37393e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59995e+04 -2.22567e+03 -2.59608e+05 6.24066e+02 -1.44713e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47178e+04 -8.99950e+04 6.47142e+05 2.92881e+02 5.06748e+01 Constr. rmsd 2.94036e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19261999 vol min/aver 0.341! load imb.: force 15.5% pme mesh/force 1.114 Step Time 19262000 38524.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33169e+03 2.41637e+04 1.79711e+04 2.05952e+02 3.40494e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60106e+04 -2.66464e+03 -2.59065e+05 6.32524e+02 -1.45010e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48483e+04 -9.01613e+04 6.47232e+05 2.93580e+02 -1.23831e+02 Constr. rmsd 2.96081e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19262999 vol min/aver 0.339! load imb.: force 11.0% pme mesh/force 1.145 Step Time 19263000 38526.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54115e+03 2.40641e+04 1.78204e+04 1.53571e+02 3.41304e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59768e+04 -2.47088e+03 -2.58923e+05 6.21934e+02 -1.44803e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49436e+04 -8.98590e+04 6.47230e+05 2.94090e+02 -5.28590e+02 Constr. rmsd 2.92598e-06 DD step 19263999 vol min/aver 0.340 load imb.: force 12.9% pme mesh/force 1.136 Step Time 19264000 38528.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.75599e+03 2.40845e+04 1.78988e+04 2.13913e+02 3.40998e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59743e+04 -2.35718e+03 -2.58574e+05 6.32287e+02 -1.43962e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51396e+04 -8.88224e+04 6.47232e+05 2.95139e+02 -2.48782e+02 Constr. rmsd 3.02295e-06 DD step 19264999 vol min/aver 0.324 load imb.: force 12.7% pme mesh/force 1.112 Step Time 19265000 38530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64223e+03 2.45998e+04 1.79276e+04 2.23635e+02 3.33511e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57520e+04 -2.12776e+03 -2.59290e+05 6.40209e+02 -1.44297e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50483e+04 -8.92489e+04 6.47369e+05 2.94650e+02 -1.20261e+02 Constr. rmsd 2.89956e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19265999 vol min/aver 0.340! load imb.: force 11.9% pme mesh/force 1.115 Step Time 19266000 38532.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36437e+03 2.45058e+04 1.78148e+04 1.91746e+02 3.33670e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58350e+04 -1.92166e+03 -2.59734e+05 6.69904e+02 -1.44937e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55899e+04 -8.93471e+04 6.47425e+05 2.97549e+02 1.92248e+02 Constr. rmsd 2.90187e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19266999 vol min/aver 0.326! load imb.: force 11.6% pme mesh/force 1.095 Step Time 19267000 38534.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56689e+03 2.42729e+04 1.79090e+04 2.02777e+02 3.46315e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59735e+04 -2.95498e+03 -2.58014e+05 6.50921e+02 -1.43930e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52343e+04 -8.86955e+04 6.47522e+05 2.95646e+02 2.16492e+01 Constr. rmsd 2.93547e-06 DD step 19267999 vol min/aver 0.322 load imb.: force 12.4% pme mesh/force 1.112 Step Time 19268000 38536.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63020e+03 2.41332e+04 1.79866e+04 2.23639e+02 3.41905e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58170e+04 -2.57117e+03 -2.58653e+05 6.40786e+02 -1.44374e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57818e+04 -8.85922e+04 6.47433e+05 2.98577e+02 1.65548e+02 Constr. rmsd 3.10222e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19268999 vol min/aver 0.339! load imb.: force 9.1% pme mesh/force 1.118 Step Time 19269000 38538.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47990e+03 2.49571e+04 1.78917e+04 1.99338e+02 3.53731e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56053e+04 -2.73271e+03 -2.57694e+05 6.22474e+02 -1.43133e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55092e+04 -8.76241e+04 6.47391e+05 2.97117e+02 1.13117e+02 Constr. rmsd 2.89213e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19269999 vol min/aver 0.341! load imb.: force 12.8% pme mesh/force 1.108 Step Time 19270000 38540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44527e+03 2.45073e+04 1.80322e+04 1.76036e+02 3.52099e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58452e+04 -3.00484e+03 -2.57873e+05 6.28124e+02 -1.43723e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57395e+04 -8.79835e+04 6.47343e+05 2.98350e+02 -1.88237e+02 Constr. rmsd 3.10458e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19270999 vol min/aver 0.320! load imb.: force 10.2% pme mesh/force 1.099 Step Time 19271000 38542.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39574e+03 2.44719e+04 1.79598e+04 2.19039e+02 3.43636e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57556e+04 -2.21747e+03 -2.59124e+05 6.38771e+02 -1.44464e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52612e+04 -8.92032e+04 6.47423e+05 2.95790e+02 -1.86654e+02 Constr. rmsd 3.02661e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19271999 vol min/aver 0.340! load imb.: force 12.0% pme mesh/force 1.100 Step Time 19272000 38544.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27889e+03 2.41814e+04 1.78210e+04 2.03024e+02 3.40647e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58656e+04 -2.31535e+03 -2.59321e+05 6.33744e+02 -1.45246e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48302e+04 -9.04158e+04 6.47664e+05 2.93483e+02 1.60215e+01 Constr. rmsd 3.12189e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19272999 vol min/aver 0.329! load imb.: force 9.2% pme mesh/force 1.125 Step Time 19273000 38546.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34907e+03 2.43277e+04 1.79083e+04 1.69405e+02 3.46310e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60849e+04 -1.08519e+03 -2.61049e+05 6.28720e+02 -1.45203e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53738e+04 -8.98291e+04 6.47603e+05 2.96393e+02 -3.19633e+00 Constr. rmsd 3.01009e-06 DD step 19273999 vol min/aver 0.329 load imb.: force 14.5% pme mesh/force 1.085 Step Time 19274000 38548.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45117e+03 2.43527e+04 1.79168e+04 1.71847e+02 3.44387e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55651e+04 -2.53141e+03 -2.58704e+05 6.31970e+02 -1.44702e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46282e+04 -9.00736e+04 6.47579e+05 2.92401e+02 1.59914e+02 Constr. rmsd 2.98629e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19274999 vol min/aver 0.343! load imb.: force 11.1% pme mesh/force 1.087 Step Time 19275000 38550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43007e+03 2.45812e+04 1.78556e+04 1.69352e+02 3.47775e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56800e+04 -2.21581e+03 -2.59194e+05 6.26529e+02 -1.44590e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52838e+04 -8.93059e+04 6.47638e+05 2.95911e+02 -1.40660e+02 Constr. rmsd 3.00923e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19275999 vol min/aver 0.322! load imb.: force 10.3% pme mesh/force 1.129 Step Time 19276000 38552.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30285e+03 2.42150e+04 1.77126e+04 1.82666e+02 3.31861e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56693e+04 -2.08881e+03 -2.59497e+05 5.80626e+02 -1.45604e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50113e+04 -9.05925e+04 6.47735e+05 2.94452e+02 2.71296e+02 Constr. rmsd 3.00179e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19276999 vol min/aver 0.337! load imb.: force 13.4% pme mesh/force 1.114 Step Time 19277000 38554.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59047e+03 2.42847e+04 1.78537e+04 1.91285e+02 3.41799e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56593e+04 -2.52725e+03 -2.59159e+05 6.05007e+02 -1.45084e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49324e+04 -9.01514e+04 6.47816e+05 2.94030e+02 -2.33482e+02 Constr. rmsd 2.94278e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19277999 vol min/aver 0.315! load imb.: force 13.0% pme mesh/force 1.099 Step Time 19278000 38556.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69208e+03 2.43253e+04 1.80093e+04 2.10901e+02 3.53347e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57402e+04 -2.24548e+03 -2.58962e+05 6.39356e+02 -1.44057e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44712e+04 -8.95860e+04 6.47812e+05 2.91561e+02 -1.01235e+02 Constr. rmsd 2.87265e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19278999 vol min/aver 0.328! load imb.: force 10.7% pme mesh/force 1.126 Step Time 19279000 38558.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28709e+03 2.42384e+04 1.77792e+04 1.72411e+02 3.49028e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58997e+04 -2.65630e+03 -2.58521e+05 6.30775e+02 -1.44680e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54472e+04 -8.92327e+04 6.47757e+05 2.96785e+02 9.45740e+01 Constr. rmsd 2.89473e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19279999 vol min/aver 0.324! load imb.: force 11.9% pme mesh/force 1.080 Step Time 19280000 38560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56090e+03 2.38913e+04 1.79065e+04 2.28438e+02 3.41614e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57532e+04 -2.75973e+03 -2.58631e+05 6.15236e+02 -1.45019e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52577e+04 -8.97614e+04 6.47889e+05 2.95771e+02 -5.85952e+02 Constr. rmsd 2.94385e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19280999 vol min/aver 0.302! load imb.: force 10.0% pme mesh/force 1.122 Step Time 19281000 38562.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42170e+03 2.41496e+04 1.78090e+04 1.56776e+02 3.48748e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60135e+04 -1.98294e+03 -2.59526e+05 6.11796e+02 -1.44859e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51682e+04 -8.96910e+04 6.47927e+05 2.95292e+02 1.21697e+02 Constr. rmsd 2.93668e-06 DD step 19281999 vol min/aver 0.305 load imb.: force 11.6% pme mesh/force 1.133 Step Time 19282000 38564.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49258e+03 2.44046e+04 1.78752e+04 1.85799e+02 3.48971e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58032e+04 -2.33728e+03 -2.58585e+05 6.27212e+02 -1.44044e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47045e+04 -8.93393e+04 6.47870e+05 2.92810e+02 3.09007e+02 Constr. rmsd 2.94649e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19282999 vol min/aver 0.300! load imb.: force 9.7% pme mesh/force 1.121 Step Time 19283000 38566.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45510e+03 2.40058e+04 1.78770e+04 2.21618e+02 3.46225e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58224e+04 -2.16529e+03 -2.59126e+05 6.10911e+02 -1.44836e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51569e+04 -8.96792e+04 6.47912e+05 2.95231e+02 -3.48264e+01 Constr. rmsd 3.05838e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19283999 vol min/aver 0.300! load imb.: force 11.2% pme mesh/force 1.113 Step Time 19284000 38568.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43363e+03 2.45054e+04 1.78238e+04 1.83004e+02 3.43911e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56414e+04 -2.06586e+03 -2.58554e+05 6.19245e+02 -1.43974e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49987e+04 -8.89751e+04 6.47976e+05 2.94385e+02 5.30845e+02 Constr. rmsd 2.92663e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19284999 vol min/aver 0.293! load imb.: force 9.1% pme mesh/force 1.115 Step Time 19285000 38570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52394e+03 2.42723e+04 1.78388e+04 1.92239e+02 3.45748e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55873e+04 -2.37895e+03 -2.58432e+05 5.92156e+02 -1.44347e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51334e+04 -8.92138e+04 6.47883e+05 2.95105e+02 -2.24476e+02 Constr. rmsd 3.00609e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19285999 vol min/aver 0.330! load imb.: force 11.3% pme mesh/force 1.137 Step Time 19286000 38572.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42828e+03 2.43355e+04 1.79704e+04 1.92878e+02 3.45023e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59062e+04 -2.10198e+03 -2.59163e+05 6.69032e+02 -1.44312e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52462e+04 -8.90659e+04 6.48019e+05 2.95709e+02 3.82370e+02 Constr. rmsd 2.99243e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19286999 vol min/aver 0.310! load imb.: force 10.8% pme mesh/force 1.093 Step Time 19287000 38574.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51804e+03 2.50777e+04 1.80969e+04 2.17376e+02 3.42626e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55217e+04 -2.68686e+03 -2.57321e+05 6.52071e+02 -1.42498e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61068e+04 -8.63909e+04 6.48097e+05 3.00316e+02 -1.10146e+02 Constr. rmsd 3.13226e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19287999 vol min/aver 0.323! load imb.: force 24.9% pme mesh/force 0.995 Step Time 19288000 38576.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43633e+03 2.42333e+04 1.79781e+04 1.95038e+02 3.44328e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57672e+04 -2.37299e+03 -2.58372e+05 6.23284e+02 -1.44069e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52725e+04 -8.87961e+04 6.48201e+05 2.95850e+02 8.53316e+01 Constr. rmsd 2.93172e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19288999 vol min/aver 0.337! load imb.: force 8.3% pme mesh/force 1.092 Step Time 19289000 38578.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44954e+03 2.42993e+04 1.79002e+04 2.00035e+02 3.51579e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56411e+04 -1.95539e+03 -2.59202e+05 6.33348e+02 -1.44518e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53606e+04 -8.91575e+04 6.48286e+05 2.96322e+02 4.86557e+02 Constr. rmsd 3.01258e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19289999 vol min/aver 0.331! load imb.: force 11.3% pme mesh/force 1.142 Step Time 19290000 38580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45102e+03 2.44606e+04 1.80207e+04 2.03474e+02 3.52617e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56449e+04 -2.44644e+03 -2.58455e+05 6.21099e+02 -1.43974e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53036e+04 -8.86701e+04 6.48319e+05 2.96017e+02 5.92254e+01 Constr. rmsd 3.06374e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19290999 vol min/aver 0.341! load imb.: force 8.2% pme mesh/force 1.104 Step Time 19291000 38582.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51420e+03 2.45869e+04 1.80532e+04 1.57817e+02 3.48138e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56210e+04 -1.89009e+03 -2.58330e+05 6.10713e+02 -1.43195e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50218e+04 -8.81730e+04 6.48312e+05 2.94509e+02 3.59750e+02 Constr. rmsd 2.96291e-06 DD step 19291999 vol min/aver 0.318 load imb.: force 12.3% pme mesh/force 1.092 Step Time 19292000 38584.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56143e+03 2.40982e+04 1.77809e+04 1.69316e+02 3.50084e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57700e+04 -2.10548e+03 -2.58611e+05 6.32512e+02 -1.44203e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56337e+04 -8.85692e+04 6.48205e+05 2.97784e+02 -1.92509e+02 Constr. rmsd 3.01630e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19292999 vol min/aver 0.332! load imb.: force 13.2% pme mesh/force 1.064 Step Time 19293000 38586.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50318e+03 2.46281e+04 1.80039e+04 2.06839e+02 3.52377e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58171e+04 -1.92334e+03 -2.58607e+05 6.12131e+02 -1.43235e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54770e+04 -8.77581e+04 6.48276e+05 2.96945e+02 5.17695e+02 Constr. rmsd 3.17131e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19293999 vol min/aver 0.339! load imb.: force 11.2% pme mesh/force 1.098 Step Time 19294000 38588.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36906e+03 2.42329e+04 1.80030e+04 1.85812e+02 3.55341e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57816e+04 -2.58594e+03 -2.58220e+05 6.44929e+02 -1.44035e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53264e+04 -8.87087e+04 6.48103e+05 2.96139e+02 -6.15596e+01 Constr. rmsd 3.00742e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19294999 vol min/aver 0.336! load imb.: force 10.6% pme mesh/force 1.063 Step Time 19295000 38590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48137e+03 2.42126e+04 1.79696e+04 1.76813e+02 3.45166e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58456e+04 -2.17396e+03 -2.58880e+05 6.03369e+02 -1.44313e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51845e+04 -8.91286e+04 6.48167e+05 2.95379e+02 -3.48375e+02 Constr. rmsd 3.18368e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19295999 vol min/aver 0.336! load imb.: force 10.4% pme mesh/force 1.069 Step Time 19296000 38592.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29521e+03 2.41201e+04 1.79800e+04 1.93032e+02 3.44015e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56868e+04 -2.38005e+03 -2.59226e+05 6.12965e+02 -1.45278e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41745e+04 -9.11033e+04 6.48506e+05 2.89973e+02 -2.99092e+02 Constr. rmsd 2.90342e-06 DD step 19296999 vol min/aver 0.337 load imb.: force 12.1% pme mesh/force 1.072 Step Time 19297000 38594.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33021e+03 2.40388e+04 1.79724e+04 1.92357e+02 3.45781e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57859e+04 -2.02013e+03 -2.59264e+05 5.88163e+02 -1.44919e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.40956e+04 -9.08232e+04 6.48498e+05 2.89550e+02 3.01330e+02 Constr. rmsd 2.81636e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19297999 vol min/aver 0.329! load imb.: force 9.3% pme mesh/force 1.095 Step Time 19298000 38596.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68251e+03 2.43221e+04 1.80298e+04 1.98540e+02 3.41356e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56162e+04 -2.78577e+03 -2.58176e+05 6.46070e+02 -1.44053e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52375e+04 -8.88156e+04 6.48568e+05 2.95663e+02 -2.31246e+02 Constr. rmsd 3.04341e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19298999 vol min/aver 0.328! load imb.: force 9.1% pme mesh/force 1.086 Step Time 19299000 38598.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38983e+03 2.40918e+04 1.79633e+04 1.75784e+02 3.38459e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58741e+04 -2.22876e+03 -2.58913e+05 6.03381e+02 -1.44659e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50037e+04 -8.96553e+04 6.48531e+05 2.94411e+02 -3.44441e+02 Constr. rmsd 2.95268e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19299999 vol min/aver 0.319! load imb.: force 10.7% pme mesh/force 1.099 Step Time 19300000 38600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36383e+03 2.41586e+04 1.78511e+04 1.72878e+02 3.40972e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57151e+04 -2.08416e+03 -2.59171e+05 6.00815e+02 -1.44983e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52330e+04 -8.97497e+04 6.48420e+05 2.95639e+02 3.48787e+01 Constr. rmsd 2.95982e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19300999 vol min/aver 0.338! load imb.: force 12.6% pme mesh/force 1.056 Step Time 19301000 38602.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38003e+03 2.41261e+04 1.78614e+04 1.91119e+02 3.51924e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55810e+04 -2.53312e+03 -2.58179e+05 5.94925e+02 -1.44458e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56193e+04 -8.88389e+04 6.48495e+05 2.97707e+02 -9.77593e+01 Constr. rmsd 3.15474e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19301999 vol min/aver 0.337! load imb.: force 9.2% pme mesh/force 1.100 Step Time 19302000 38604.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57070e+03 2.44693e+04 1.79856e+04 2.02457e+02 3.35926e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57563e+04 -2.59122e+03 -2.58332e+05 5.94760e+02 -1.43985e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52027e+04 -8.87824e+04 6.48604e+05 2.95477e+02 -2.44205e+00 Constr. rmsd 3.16556e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19302999 vol min/aver 0.347! load imb.: force 10.4% pme mesh/force 1.083 Step Time 19303000 38606.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51668e+03 2.43504e+04 1.79924e+04 1.63888e+02 3.46330e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58293e+04 -1.62610e+03 -2.58861e+05 6.53490e+02 -1.43518e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54931e+04 -8.80248e+04 6.48556e+05 2.97031e+02 2.29630e+02 Constr. rmsd 2.98469e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19303999 vol min/aver 0.344! load imb.: force 10.6% pme mesh/force 1.115 Step Time 19304000 38608.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67099e+03 2.43030e+04 1.79162e+04 1.83857e+02 3.37251e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57700e+04 -2.07492e+03 -2.58625e+05 6.20789e+02 -1.43862e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61047e+04 -8.77576e+04 6.48636e+05 3.00305e+02 -1.77089e+02 Constr. rmsd 2.98176e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19304999 vol min/aver 0.343! load imb.: force 8.9% pme mesh/force 1.106 Step Time 19305000 38610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55936e+03 2.43905e+04 1.81684e+04 1.86736e+02 3.39509e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56451e+04 -2.86940e+03 -2.57644e+05 6.80043e+02 -1.43488e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52625e+04 -8.82253e+04 6.48697e+05 2.95797e+02 -4.56427e+02 Constr. rmsd 3.02299e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19305999 vol min/aver 0.347! load imb.: force 10.5% pme mesh/force 1.107 Step Time 19306000 38612.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49446e+03 2.44080e+04 1.84353e+04 1.90057e+02 3.43069e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57013e+04 -2.01248e+03 -2.58174e+05 5.95724e+02 -1.42931e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58850e+04 -8.70455e+04 6.48799e+05 2.99129e+02 1.65391e+02 Constr. rmsd 2.97494e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19306999 vol min/aver 0.345! load imb.: force 10.3% pme mesh/force 1.085 Step Time 19307000 38614.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43691e+03 2.45612e+04 1.80040e+04 1.70475e+02 3.50276e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58415e+04 -2.07352e+03 -2.58801e+05 6.32377e+02 -1.43725e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57164e+04 -8.80085e+04 6.48853e+05 2.98226e+02 1.36424e+00 Constr. rmsd 3.06580e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19307999 vol min/aver 0.346! load imb.: force 11.2% pme mesh/force 1.098 Step Time 19308000 38616.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44017e+03 2.48350e+04 1.81503e+04 1.83530e+02 3.54697e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56535e+04 -1.67767e+03 -2.58614e+05 6.22695e+02 -1.42859e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58440e+04 -8.70152e+04 6.48840e+05 2.98909e+02 4.90080e+02 Constr. rmsd 2.94117e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19308999 vol min/aver 0.339! load imb.: force 14.5% pme mesh/force 1.086 Step Time 19309000 38618.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60259e+03 2.44341e+04 1.80794e+04 2.20055e+02 3.46921e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57545e+04 -2.71402e+03 -2.58398e+05 6.14105e+02 -1.43937e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59759e+04 -8.79616e+04 6.48842e+05 2.99615e+02 1.22575e+02 Constr. rmsd 3.04691e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19309999 vol min/aver 0.337! load imb.: force 8.9% pme mesh/force 1.086 Step Time 19310000 38620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48566e+03 2.44555e+04 1.80396e+04 1.67475e+02 3.45475e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56516e+04 -2.28407e+03 -2.58148e+05 6.13963e+02 -1.43563e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47974e+04 -8.87659e+04 6.48962e+05 2.93307e+02 -1.47957e+02 Constr. rmsd 2.94259e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19310999 vol min/aver 0.352! load imb.: force 13.9% pme mesh/force 1.050 Step Time 19311000 38622.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47826e+03 2.41103e+04 1.80441e+04 1.74633e+02 3.42461e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56866e+04 -2.79639e+03 -2.57999e+05 5.71356e+02 -1.44306e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47785e+04 -8.95271e+04 6.49048e+05 2.93206e+02 1.20123e+02 Constr. rmsd 3.01899e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19311999 vol min/aver 0.365! load imb.: force 13.0% pme mesh/force 1.067 Step Time 19312000 38624.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57636e+03 2.44108e+04 1.81846e+04 1.71710e+02 3.45183e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58947e+04 -2.64104e+03 -2.58725e+05 6.40783e+02 -1.44036e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57393e+04 -8.82964e+04 6.49098e+05 2.98349e+02 1.92839e+02 Constr. rmsd 3.01440e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19312999 vol min/aver 0.342! load imb.: force 11.3% pme mesh/force 1.091 Step Time 19313000 38626.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50479e+03 2.41646e+04 1.79288e+04 1.73773e+02 3.51308e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57888e+04 -2.02849e+03 -2.59341e+05 6.27542e+02 -1.44668e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45251e+04 -9.01426e+04 6.48999e+05 2.91849e+02 -9.99806e+01 Constr. rmsd 3.04751e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19313999 vol min/aver 0.349! load imb.: force 9.9% pme mesh/force 1.113 Step Time 19314000 38628.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36219e+03 2.43291e+04 1.79246e+04 1.60463e+02 3.42451e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58819e+04 -2.18674e+03 -2.59172e+05 6.02728e+02 -1.44673e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51289e+04 -8.95444e+04 6.49112e+05 2.95081e+02 -3.12338e+02 Constr. rmsd 2.89389e-06 DD step 19314999 vol min/aver 0.362 load imb.: force 12.1% pme mesh/force 1.050 Step Time 19315000 38630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28507e+03 2.42292e+04 1.80080e+04 1.89447e+02 3.41657e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58305e+04 -2.88180e+03 -2.58941e+05 6.31814e+02 -1.45232e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47035e+04 -9.05286e+04 6.49228e+05 2.92804e+02 -5.09304e+02 Constr. rmsd 2.90944e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19315999 vol min/aver 0.354! load imb.: force 19.6% pme mesh/force 1.046 Step Time 19316000 38632.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43822e+03 2.42882e+04 1.78485e+04 1.43810e+02 3.42681e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61646e+04 -2.23559e+03 -2.59573e+05 6.31095e+02 -1.44867e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43773e+04 -9.04902e+04 6.49276e+05 2.91058e+02 -1.98916e+02 Constr. rmsd 3.00001e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19316999 vol min/aver 0.357! load imb.: force 13.5% pme mesh/force 1.069 Step Time 19317000 38634.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49838e+03 2.44221e+04 1.78771e+04 1.59045e+02 3.44479e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57291e+04 -1.96698e+03 -2.59928e+05 6.00043e+02 -1.45165e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51832e+04 -8.99814e+04 6.49471e+05 2.95372e+02 -1.56593e+02 Constr. rmsd 2.87498e-06 DD step 19317999 vol min/aver 0.362 load imb.: force 9.9% pme mesh/force 1.081 Step Time 19318000 38636.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33504e+03 2.40490e+04 1.81306e+04 1.99262e+02 3.48853e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60058e+04 -2.42960e+03 -2.59446e+05 6.05492e+02 -1.45062e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44865e+04 -9.05751e+04 6.49497e+05 2.91643e+02 4.63367e+02 Constr. rmsd 3.09653e-06 DD step 19318999 vol min/aver 0.339 load imb.: force 9.9% pme mesh/force 1.095 Step Time 19319000 38638.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43285e+03 2.41849e+04 1.82260e+04 2.22071e+02 3.42809e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58779e+04 -2.58868e+03 -2.59169e+05 6.21040e+02 -1.44765e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49500e+04 -8.98154e+04 6.49404e+05 2.94124e+02 2.32398e+02 Constr. rmsd 2.99228e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19319999 vol min/aver 0.356! load imb.: force 11.0% pme mesh/force 1.055 Step Time 19320000 38640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55167e+03 2.43270e+04 1.80416e+04 1.66217e+02 3.47902e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62132e+04 -2.42770e+03 -2.58528e+05 6.18872e+02 -1.43558e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52447e+04 -8.83134e+04 6.49513e+05 2.95701e+02 2.49871e+02 Constr. rmsd 3.17759e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19320999 vol min/aver 0.365! load imb.: force 10.1% pme mesh/force 1.102 Step Time 19321000 38642.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48821e+03 2.46459e+04 1.79022e+04 1.95583e+02 3.49227e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59929e+04 -3.17935e+03 -2.57274e+05 6.40116e+02 -1.43097e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61399e+04 -8.69567e+04 6.49316e+05 3.00493e+02 -1.64313e+02 Constr. rmsd 3.02709e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19321999 vol min/aver 0.357! load imb.: force 12.6% pme mesh/force 1.050 Step Time 19322000 38644.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51518e+03 2.42087e+04 1.79435e+04 1.81964e+02 3.46164e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58817e+04 -2.28997e+03 -2.59046e+05 6.50035e+02 -1.44493e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51734e+04 -8.93197e+04 6.49472e+05 2.95320e+02 -8.28948e+01 Constr. rmsd 3.02289e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19322999 vol min/aver 0.370! load imb.: force 12.8% pme mesh/force 1.105 Step Time 19323000 38646.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50567e+03 2.39963e+04 1.80119e+04 2.04790e+02 3.38518e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60029e+04 -1.69269e+03 -2.59739e+05 6.19976e+02 -1.44705e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49421e+04 -8.97632e+04 6.49496e+05 2.94081e+02 -1.30876e+02 Constr. rmsd 3.04741e-06 DD step 19323999 vol min/aver 0.355 load imb.: force 13.3% pme mesh/force 1.089 Step Time 19324000 38648.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37290e+03 2.40462e+04 1.78081e+04 1.88421e+02 3.53896e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59293e+04 -2.18196e+03 -2.58739e+05 6.76945e+02 -1.44360e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45038e+04 -8.98559e+04 6.49548e+05 2.91736e+02 1.68673e+02 Constr. rmsd 2.94753e-06 DD step 19324999 vol min/aver 0.351 load imb.: force 9.6% pme mesh/force 1.078 Step Time 19325000 38650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45405e+03 2.40126e+04 1.79594e+04 1.44066e+02 3.61132e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59246e+04 -2.45366e+03 -2.58980e+05 6.34355e+02 -1.44693e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50246e+04 -8.96684e+04 6.49473e+05 2.94523e+02 1.64205e+02 Constr. rmsd 3.04785e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19325999 vol min/aver 0.342! load imb.: force 11.5% pme mesh/force 1.083 Step Time 19326000 38652.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57927e+03 2.37417e+04 1.79860e+04 1.91353e+02 3.41259e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58511e+04 -2.33284e+03 -2.58888e+05 6.12708e+02 -1.44846e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54723e+04 -8.93740e+04 6.49403e+05 2.96920e+02 -3.52043e+02 Constr. rmsd 3.14619e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19326999 vol min/aver 0.361! load imb.: force 9.2% pme mesh/force 1.077 Step Time 19327000 38654.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49547e+03 2.45013e+04 1.79493e+04 1.87701e+02 3.36383e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58461e+04 -2.23267e+03 -2.58020e+05 6.43309e+02 -1.43266e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51648e+04 -8.81011e+04 6.49362e+05 2.95274e+02 -1.50516e+02 Constr. rmsd 3.09163e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19327999 vol min/aver 0.333! load imb.: force 12.0% pme mesh/force 1.066 Step Time 19328000 38656.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48560e+03 2.40736e+04 1.80343e+04 1.95758e+02 3.45799e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57825e+04 -2.12756e+03 -2.58615e+05 6.37630e+02 -1.44075e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51508e+04 -8.89240e+04 6.49523e+05 2.95199e+02 7.56357e+01 Constr. rmsd 2.96474e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19328999 vol min/aver 0.340! load imb.: force 10.4% pme mesh/force 1.118 Step Time 19329000 38658.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59256e+03 2.47237e+04 1.78820e+04 1.84190e+02 3.40539e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58059e+04 -2.56862e+03 -2.58127e+05 6.29777e+02 -1.43472e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51777e+04 -8.82942e+04 6.49754e+05 2.95343e+02 1.83401e+02 Constr. rmsd 2.92986e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19329999 vol min/aver 0.346! load imb.: force 14.6% pme mesh/force 1.079 Step Time 19330000 38660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54127e+03 2.40001e+04 1.78775e+04 1.58789e+02 3.42187e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61798e+04 -2.76148e+03 -2.58272e+05 6.03008e+02 -1.44251e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49319e+04 -8.93195e+04 6.49676e+05 2.94027e+02 -3.02813e+02 Constr. rmsd 3.14802e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19330999 vol min/aver 0.348! load imb.: force 9.4% pme mesh/force 1.090 Step Time 19331000 38662.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53921e+03 2.41511e+04 1.80701e+04 2.13715e+02 3.37492e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61618e+04 -3.58921e+03 -2.57698e+05 6.42101e+02 -1.44135e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54215e+04 -8.87133e+04 6.49774e+05 2.96648e+02 -3.11978e+02 Constr. rmsd 2.93410e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19331999 vol min/aver 0.344! load imb.: force 11.0% pme mesh/force 1.090 Step Time 19332000 38664.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47462e+03 2.44842e+04 1.80204e+04 1.75282e+02 3.39831e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60248e+04 -2.49354e+03 -2.58834e+05 6.41656e+02 -1.44108e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57737e+04 -8.83345e+04 6.49800e+05 2.98533e+02 -1.75222e+02 Constr. rmsd 2.86108e-06 DD step 19332999 vol min/aver 0.341 load imb.: force 7.9% pme mesh/force 1.115 Step Time 19333000 38666.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35380e+03 2.42917e+04 1.78620e+04 1.73069e+02 3.52508e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61526e+04 -2.48169e+03 -2.58730e+05 6.18952e+02 -1.44235e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55419e+04 -8.86929e+04 6.49710e+05 2.97292e+02 -2.65917e+01 Constr. rmsd 2.94398e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19333999 vol min/aver 0.338! load imb.: force 9.6% pme mesh/force 1.091 Step Time 19334000 38668.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42250e+03 2.48322e+04 1.80212e+04 2.07345e+02 3.56676e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58354e+04 -3.65961e+03 -2.56496e+05 6.16478e+02 -1.42653e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51502e+04 -8.75031e+04 6.49690e+05 2.95195e+02 -3.35320e+02 Constr. rmsd 3.03930e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19334999 vol min/aver 0.328! load imb.: force 10.4% pme mesh/force 1.085 Step Time 19335000 38670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38494e+03 2.44625e+04 1.78644e+04 1.84151e+02 3.35123e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57669e+04 -1.98787e+03 -2.58281e+05 6.14498e+02 -1.43640e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58857e+04 -8.77542e+04 6.49598e+05 2.99133e+02 -2.25266e+02 Constr. rmsd 3.03437e-06 DD step 19335999 vol min/aver 0.323 load imb.: force 12.2% pme mesh/force 1.088 Step Time 19336000 38672.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44859e+03 2.46673e+04 1.79472e+04 1.87564e+02 3.47018e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59471e+04 -2.23862e+03 -2.58387e+05 6.31225e+02 -1.43327e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57227e+04 -8.76039e+04 6.49742e+05 2.98260e+02 2.41726e+02 Constr. rmsd 3.20594e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19336999 vol min/aver 0.345! load imb.: force 8.4% pme mesh/force 1.058 Step Time 19337000 38674.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52851e+03 2.48432e+04 1.79795e+04 1.85462e+02 3.37542e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57006e+04 -1.54223e+03 -2.58875e+05 6.81400e+02 -1.43123e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60263e+04 -8.70971e+04 6.49863e+05 2.99885e+02 -5.25396e+00 Constr. rmsd 3.10312e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19337999 vol min/aver 0.322! load imb.: force 10.6% pme mesh/force 1.083 Step Time 19338000 38676.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42135e+03 2.42633e+04 1.79190e+04 2.12078e+02 3.43588e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59969e+04 -1.72263e+03 -2.59105e+05 5.99594e+02 -1.43979e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55433e+04 -8.84361e+04 6.49855e+05 2.97300e+02 8.27766e+01 Constr. rmsd 3.07147e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19338999 vol min/aver 0.315! load imb.: force 11.1% pme mesh/force 1.148 Step Time 19339000 38678.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51100e+03 2.42665e+04 1.77530e+04 2.14883e+02 3.36077e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61309e+04 -2.34221e+03 -2.58490e+05 6.41691e+02 -1.43953e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58472e+04 -8.81062e+04 6.49848e+05 2.98927e+02 -4.19903e+02 Constr. rmsd 3.00237e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19339999 vol min/aver 0.335! load imb.: force 12.3% pme mesh/force 1.057 Step Time 19340000 38680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54082e+03 2.42645e+04 1.80652e+04 1.40523e+02 3.41362e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58070e+04 -2.33579e+03 -2.58656e+05 5.82644e+02 -1.44177e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52511e+04 -8.89262e+04 6.49985e+05 2.95736e+02 1.48335e+02 Constr. rmsd 3.04472e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19340999 vol min/aver 0.334! load imb.: force 11.9% pme mesh/force 1.113 Step Time 19341000 38682.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38751e+03 2.42074e+04 1.79582e+04 1.35003e+02 3.34827e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59456e+04 -1.95644e+03 -2.58415e+05 6.39607e+02 -1.43749e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51729e+04 -8.85765e+04 6.50016e+05 2.95317e+02 2.44283e+02 Constr. rmsd 2.84271e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19341999 vol min/aver 0.327! load imb.: force 10.9% pme mesh/force 1.060 Step Time 19342000 38684.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42043e+03 2.46498e+04 1.78856e+04 1.76920e+02 3.36983e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60051e+04 -1.68739e+03 -2.59162e+05 6.45517e+02 -1.43696e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57955e+04 -8.79007e+04 6.50070e+05 2.98650e+02 2.94548e+02 Constr. rmsd 2.97914e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19342999 vol min/aver 0.325! load imb.: force 11.5% pme mesh/force 1.107 Step Time 19343000 38686.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62496e+03 2.45169e+04 1.81916e+04 2.14795e+02 3.41765e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59343e+04 -1.96457e+03 -2.58343e+05 6.47209e+02 -1.42760e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58545e+04 -8.69058e+04 6.49989e+05 2.98965e+02 5.45424e+00 Constr. rmsd 3.05502e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19343999 vol min/aver 0.295! load imb.: force 9.8% pme mesh/force 1.120 Step Time 19344000 38688.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47246e+03 2.42716e+04 1.80661e+04 1.65986e+02 3.57255e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60617e+04 -1.79072e+03 -2.59150e+05 6.61550e+02 -1.43669e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53645e+04 -8.83042e+04 6.49952e+05 2.96343e+02 6.16229e+02 Constr. rmsd 3.02094e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19344999 vol min/aver 0.305! load imb.: force 9.3% pme mesh/force 1.140 Step Time 19345000 38690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44078e+03 2.41320e+04 1.81103e+04 2.11733e+02 3.43214e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58878e+04 -2.63048e+03 -2.57617e+05 6.82281e+02 -1.43351e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58706e+04 -8.74800e+04 6.49832e+05 2.99052e+02 -1.63827e+02 Constr. rmsd 3.10554e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19345999 vol min/aver 0.303! load imb.: force 8.9% pme mesh/force 1.137 Step Time 19346000 38692.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55330e+03 2.43133e+04 1.79530e+04 2.06731e+02 3.42064e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59163e+04 -2.55659e+03 -2.58003e+05 6.25365e+02 -1.43571e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51981e+04 -8.83731e+04 6.50095e+05 2.95452e+02 -3.31876e+02 Constr. rmsd 3.00776e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19346999 vol min/aver 0.326! load imb.: force 11.6% pme mesh/force 1.093 Step Time 19347000 38694.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36075e+03 2.44895e+04 1.79746e+04 1.53587e+02 3.62852e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60370e+04 -2.27367e+03 -2.59010e+05 6.09566e+02 -1.44030e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54269e+04 -8.86035e+04 6.50015e+05 2.96677e+02 3.86080e+02 Constr. rmsd 2.93211e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19347999 vol min/aver 0.321! load imb.: force 11.7% pme mesh/force 1.106 Step Time 19348000 38696.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52495e+03 2.45001e+04 1.77996e+04 1.53387e+02 3.48038e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58916e+04 -1.85267e+03 -2.58750e+05 6.27188e+02 -1.43626e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53729e+04 -8.82527e+04 6.49964e+05 2.96388e+02 -4.00062e+01 Constr. rmsd 2.84653e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19348999 vol min/aver 0.327! load imb.: force 11.6% pme mesh/force 1.101 Step Time 19349000 38698.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47328e+03 2.43778e+04 1.79624e+04 2.11043e+02 3.49037e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58410e+04 -1.98888e+03 -2.59113e+05 6.81808e+02 -1.44064e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54978e+04 -8.85666e+04 6.50044e+05 2.97056e+02 -9.62718e+01 Constr. rmsd 3.06859e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19349999 vol min/aver 0.346! load imb.: force 10.6% pme mesh/force 1.117 Step Time 19350000 38700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49374e+03 2.43974e+04 1.79575e+04 1.93018e+02 3.48128e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56327e+04 -3.00431e+03 -2.57863e+05 6.45250e+02 -1.44066e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54442e+04 -8.86219e+04 6.50213e+05 2.96769e+02 -2.74126e+02 Constr. rmsd 3.06231e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19350999 vol min/aver 0.343! load imb.: force 12.3% pme mesh/force 1.076 Step Time 19351000 38702.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47550e+03 2.42815e+04 1.79240e+04 1.68776e+02 3.47637e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57308e+04 -2.83299e+03 -2.58700e+05 6.18085e+02 -1.44858e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51624e+04 -8.96955e+04 6.50188e+05 2.95261e+02 8.75545e+01 Constr. rmsd 3.00247e-06 DD step 19351999 vol min/aver 0.329 load imb.: force 9.4% pme mesh/force 1.079 Step Time 19352000 38704.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39016e+03 2.41949e+04 1.80233e+04 1.35110e+02 3.54226e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59561e+04 -1.66381e+03 -2.59176e+05 6.17974e+02 -1.43980e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60258e+04 -8.79540e+04 6.50234e+05 2.99882e+02 3.00213e+02 Constr. rmsd 3.10720e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19352999 vol min/aver 0.345! load imb.: force 10.6% pme mesh/force 1.079 Step Time 19353000 38706.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48785e+03 2.40820e+04 1.78773e+04 2.16075e+02 3.39282e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58058e+04 -2.63712e+03 -2.58237e+05 5.90418e+02 -1.44422e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55386e+04 -8.88829e+04 6.50262e+05 2.97275e+02 -1.71219e+02 Constr. rmsd 3.29574e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19353999 vol min/aver 0.342! load imb.: force 10.5% pme mesh/force 1.041 Step Time 19354000 38708.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51396e+03 2.44035e+04 1.80735e+04 2.27528e+02 3.53251e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58724e+04 -2.76445e+03 -2.58433e+05 6.59944e+02 -1.43914e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59941e+04 -8.79200e+04 6.50290e+05 2.99712e+02 -4.58625e+01 Constr. rmsd 2.89812e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19354999 vol min/aver 0.347! load imb.: force 9.5% pme mesh/force 1.070 Step Time 19355000 38710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38582e+03 2.44022e+04 1.79047e+04 1.70396e+02 3.43421e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60948e+04 -2.08674e+03 -2.58652e+05 5.92943e+02 -1.43754e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54077e+04 -8.83464e+04 6.50382e+05 2.96574e+02 -2.04247e+02 Constr. rmsd 2.81409e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19355999 vol min/aver 0.340! load imb.: force 10.2% pme mesh/force 1.082 Step Time 19356000 38712.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57627e+03 2.44565e+04 1.79198e+04 1.89871e+02 3.40287e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57704e+04 -2.70304e+03 -2.57874e+05 6.48898e+02 -1.43613e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49967e+04 -8.86159e+04 6.50374e+05 2.94374e+02 -5.48297e+02 Constr. rmsd 2.97065e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19356999 vol min/aver 0.354! load imb.: force 12.0% pme mesh/force 1.089 Step Time 19357000 38714.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34033e+03 2.41480e+04 1.80156e+04 1.95304e+02 3.42513e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56713e+04 -2.65608e+03 -2.58111e+05 6.63981e+02 -1.44308e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54327e+04 -8.88751e+04 6.50426e+05 2.96708e+02 -1.74911e+02 Constr. rmsd 3.04307e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19357999 vol min/aver 0.345! load imb.: force 13.6% pme mesh/force 1.151 Step Time 19358000 38716.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31655e+03 2.41748e+04 1.80645e+04 1.85022e+02 3.49366e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57842e+04 -8.78295e+02 -2.60376e+05 6.81558e+02 -1.44554e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51647e+04 -8.93891e+04 6.50607e+05 2.95273e+02 5.78064e+02 Constr. rmsd 3.15546e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19358999 vol min/aver 0.332! load imb.: force 14.6% pme mesh/force 1.093 Step Time 19359000 38718.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43623e+03 2.44048e+04 1.80003e+04 1.76072e+02 3.48953e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59203e+04 -1.58516e+03 -2.59177e+05 6.30070e+02 -1.43705e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44845e+04 -8.92206e+04 6.50552e+05 2.91632e+02 3.45799e+02 Constr. rmsd 2.95944e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19359999 vol min/aver 0.341! load imb.: force 9.1% pme mesh/force 1.068 Step Time 19360000 38720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48947e+03 2.45124e+04 1.78253e+04 2.12292e+02 3.58297e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61587e+04 -1.44843e+03 -2.59778e+05 5.94653e+02 -1.43851e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56174e+04 -8.82337e+04 6.50656e+05 2.97696e+02 2.12054e+02 Constr. rmsd 2.96618e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19360999 vol min/aver 0.350! load imb.: force 8.6% pme mesh/force 1.156 Step Time 19361000 38722.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45104e+03 2.44373e+04 1.80889e+04 1.66860e+02 3.45932e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59015e+04 -2.48812e+03 -2.58384e+05 6.42763e+02 -1.43724e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53426e+04 -8.83816e+04 6.50644e+05 2.96225e+02 -5.94824e+01 Constr. rmsd 3.14054e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19361999 vol min/aver 0.345! load imb.: force 11.8% pme mesh/force 1.126 Step Time 19362000 38724.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67015e+03 2.42906e+04 1.77862e+04 1.97197e+02 3.46875e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60264e+04 -1.46131e+03 -2.59681e+05 6.33339e+02 -1.44069e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51101e+04 -8.89593e+04 6.50720e+05 2.94981e+02 1.92675e+02 Constr. rmsd 3.05088e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19362999 vol min/aver 0.354! load imb.: force 11.7% pme mesh/force 1.159 Step Time 19363000 38726.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51347e+03 2.46656e+04 1.79374e+04 2.05177e+02 3.42865e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57876e+04 -2.51764e+03 -2.58745e+05 6.59602e+02 -1.44065e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50538e+04 -8.90112e+04 6.50849e+05 2.94680e+02 1.56812e+01 Constr. rmsd 3.00859e-06 DD step 19363999 vol min/aver 0.330 load imb.: force 13.0% pme mesh/force 1.096 Step Time 19364000 38728.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35811e+03 2.43238e+04 1.77727e+04 1.73098e+02 3.43120e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58686e+04 -2.25389e+03 -2.58925e+05 6.72631e+02 -1.44579e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53091e+04 -8.92696e+04 6.50888e+05 2.96046e+02 2.60781e+02 Constr. rmsd 3.01186e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19364999 vol min/aver 0.339! load imb.: force 12.6% pme mesh/force 1.088 Step Time 19365000 38730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60087e+03 2.41658e+04 1.78723e+04 1.84958e+02 3.52457e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57603e+04 -2.50173e+03 -2.58505e+05 6.40408e+02 -1.44257e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48317e+04 -8.94254e+04 6.51051e+05 2.93491e+02 4.67508e+02 Constr. rmsd 2.91078e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19365999 vol min/aver 0.336! load imb.: force 9.5% pme mesh/force 1.082 Step Time 19366000 38732.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61196e+03 2.42298e+04 1.80592e+04 2.09144e+02 3.47240e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57216e+04 -2.27544e+03 -2.59190e+05 6.25414e+02 -1.44536e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59782e+04 -8.85577e+04 6.51028e+05 2.99628e+02 8.89984e+00 Constr. rmsd 2.97385e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19366999 vol min/aver 0.329! load imb.: force 14.0% pme mesh/force 1.098 Step Time 19367000 38734.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45257e+03 2.40307e+04 1.80486e+04 1.88009e+02 3.33748e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59116e+04 -2.09707e+03 -2.59528e+05 6.78053e+02 -1.44978e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48564e+04 -9.01220e+04 6.51150e+05 2.93623e+02 -4.82395e+02 Constr. rmsd 2.89682e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19367999 vol min/aver 0.334! load imb.: force 10.8% pme mesh/force 1.127 Step Time 19368000 38736.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51161e+03 2.39804e+04 1.78822e+04 1.80815e+02 3.44097e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59572e+04 -1.62475e+03 -2.59739e+05 6.41021e+02 -1.44770e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47435e+04 -9.00261e+04 6.51360e+05 2.93019e+02 3.13405e+02 Constr. rmsd 2.88686e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19368999 vol min/aver 0.327! load imb.: force 11.4% pme mesh/force 1.089 Step Time 19369000 38738.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64468e+03 2.42783e+04 1.78989e+04 2.25096e+02 3.46533e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58282e+04 -2.81437e+03 -2.58095e+05 6.24288e+02 -1.43945e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58414e+04 -8.81037e+04 6.51285e+05 2.98895e+02 -3.64491e+02 Constr. rmsd 3.10017e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19369999 vol min/aver 0.314! load imb.: force 21.3% pme mesh/force 1.015 Step Time 19370000 38740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57452e+03 2.46463e+04 1.80174e+04 1.95483e+02 3.51312e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58390e+04 -2.77958e+03 -2.57154e+05 6.64305e+02 -1.42483e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57333e+04 -8.67502e+04 6.51279e+05 2.98316e+02 1.60738e+01 Constr. rmsd 3.11116e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19370999 vol min/aver 0.321! load imb.: force 13.9% pme mesh/force 1.089 Step Time 19371000 38742.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52023e+03 2.41348e+04 1.79876e+04 1.88767e+02 3.40638e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58813e+04 -2.61906e+03 -2.58359e+05 6.39225e+02 -1.44220e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52989e+04 -8.89207e+04 6.51257e+05 2.95991e+02 1.15923e+02 Constr. rmsd 3.05783e-06 DD step 19371999 vol min/aver 0.326 load imb.: force 10.6% pme mesh/force 1.090 Step Time 19372000 38744.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32342e+03 2.39165e+04 1.81079e+04 1.71343e+02 3.38280e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58131e+04 -2.45280e+03 -2.58784e+05 6.25479e+02 -1.44896e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48982e+04 -8.99979e+04 6.51219e+05 2.93847e+02 -1.47718e+02 Constr. rmsd 2.99953e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19372999 vol min/aver 0.329! load imb.: force 8.7% pme mesh/force 1.130 Step Time 19373000 38746.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46734e+03 2.41037e+04 1.80106e+04 1.75856e+02 3.52759e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57627e+04 -1.91052e+03 -2.59278e+05 6.45259e+02 -1.44495e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53768e+04 -8.91186e+04 6.51284e+05 2.96408e+02 3.90686e+02 Constr. rmsd 2.97715e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19373999 vol min/aver 0.342! load imb.: force 12.8% pme mesh/force 1.078 Step Time 19374000 38748.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54507e+03 2.37057e+04 1.79157e+04 1.81029e+02 3.39574e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60371e+04 -1.80190e+03 -2.59970e+05 6.21904e+02 -1.45370e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46179e+04 -9.07519e+04 6.51343e+05 2.92346e+02 -3.50232e+01 Constr. rmsd 2.87770e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19374999 vol min/aver 0.336! load imb.: force 13.2% pme mesh/force 1.103 Step Time 19375000 38750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44542e+03 2.44366e+04 1.79908e+04 1.59200e+02 3.42713e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58561e+04 -2.05674e+03 -2.58876e+05 6.42927e+02 -1.43975e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49018e+04 -8.90731e+04 6.51408e+05 2.93866e+02 -2.94290e+02 Constr. rmsd 2.93270e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19375999 vol min/aver 0.343! load imb.: force 12.1% pme mesh/force 1.134 Step Time 19376000 38752.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49473e+03 2.39473e+04 1.77706e+04 1.58819e+02 3.37094e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60225e+04 -1.96546e+03 -2.59156e+05 6.37178e+02 -1.44720e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54891e+04 -8.92307e+04 6.51403e+05 2.97010e+02 1.19077e+02 Constr. rmsd 2.93365e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19376999 vol min/aver 0.339! load imb.: force 11.1% pme mesh/force 1.085 Step Time 19377000 38754.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66385e+03 2.43882e+04 1.78498e+04 1.81877e+02 3.46383e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62197e+04 -1.69473e+03 -2.60042e+05 6.37324e+02 -1.44332e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55832e+04 -8.87489e+04 6.51573e+05 2.97513e+02 5.99051e+02 Constr. rmsd 2.97016e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19377999 vol min/aver 0.330! load imb.: force 9.7% pme mesh/force 1.104 Step Time 19378000 38756.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49229e+03 2.41213e+04 1.79938e+04 1.92380e+02 3.40910e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62480e+04 -2.40614e+03 -2.58942e+05 7.38559e+02 -1.44153e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50653e+04 -8.90875e+04 6.51473e+05 2.94741e+02 -4.80968e+02 Constr. rmsd 3.01542e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19378999 vol min/aver 0.329! load imb.: force 15.4% pme mesh/force 1.109 Step Time 19379000 38758.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56974e+03 2.41970e+04 1.79005e+04 1.72146e+02 3.38668e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60494e+04 -2.82946e+03 -2.58117e+05 6.42274e+02 -1.44028e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52361e+04 -8.87922e+04 6.51406e+05 2.95656e+02 -3.01393e+02 Constr. rmsd 2.99787e-06 DD step 19379999 vol min/aver 0.323 load imb.: force 9.7% pme mesh/force 1.088 Step Time 19380000 38760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56318e+03 2.41936e+04 1.78867e+04 1.74176e+02 3.35945e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59908e+04 -2.19333e+03 -2.59006e+05 6.07087e+02 -1.44425e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51622e+04 -8.92625e+04 6.51569e+05 2.95260e+02 -4.23291e+02 Constr. rmsd 2.88860e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19380999 vol min/aver 0.302! load imb.: force 11.0% pme mesh/force 1.125 Step Time 19381000 38762.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63829e+03 2.39286e+04 1.79302e+04 1.61469e+02 3.42886e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59760e+04 -2.78054e+03 -2.58433e+05 6.23375e+02 -1.44527e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54386e+04 -8.90880e+04 6.51600e+05 2.96739e+02 -1.76457e+02 Constr. rmsd 3.09726e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19381999 vol min/aver 0.333! load imb.: force 8.1% pme mesh/force 1.100 Step Time 19382000 38764.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43636e+03 2.43226e+04 1.78816e+04 1.60586e+02 3.48518e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59442e+04 -2.33641e+03 -2.58498e+05 6.16056e+02 -1.43988e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55751e+04 -8.84124e+04 6.51659e+05 2.97470e+02 -1.18563e+02 Constr. rmsd 2.95950e-06 DD step 19382999 vol min/aver 0.340 load imb.: force 10.5% pme mesh/force 1.080 Step Time 19383000 38766.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34272e+03 2.46445e+04 1.81090e+04 1.81925e+02 3.43574e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58074e+04 -1.95499e+03 -2.59006e+05 6.67006e+02 -1.43772e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54474e+04 -8.83251e+04 6.51784e+05 2.96786e+02 2.05068e+02 Constr. rmsd 2.90096e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19383999 vol min/aver 0.353! load imb.: force 7.8% pme mesh/force 1.081 Step Time 19384000 38768.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50259e+03 2.43517e+04 1.80316e+04 1.67885e+02 3.57202e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61618e+04 -1.91760e+03 -2.59366e+05 6.16308e+02 -1.43880e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53906e+04 -8.84892e+04 6.51852e+05 2.96482e+02 3.32936e+02 Constr. rmsd 2.80128e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19384999 vol min/aver 0.357! load imb.: force 8.0% pme mesh/force 1.122 Step Time 19385000 38770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43723e+03 2.42629e+04 1.82784e+04 2.31844e+02 3.52259e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58589e+04 -2.42819e+03 -2.58608e+05 6.41209e+02 -1.43803e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51940e+04 -8.86087e+04 6.51735e+05 2.95430e+02 3.71740e+01 Constr. rmsd 2.98784e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19385999 vol min/aver 0.354! load imb.: force 11.1% pme mesh/force 1.043 Step Time 19386000 38772.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46406e+03 2.38822e+04 1.79521e+04 2.26933e+02 3.43828e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60439e+04 -1.89587e+03 -2.59446e+05 6.02174e+02 -1.44733e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55457e+04 -8.91869e+04 6.51719e+05 2.97312e+02 1.00078e+00 Constr. rmsd 3.06227e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19386999 vol min/aver 0.325! load imb.: force 12.5% pme mesh/force 1.075 Step Time 19387000 38774.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48519e+03 2.44078e+04 1.81569e+04 1.76379e+02 3.44822e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59544e+04 -2.21217e+03 -2.58295e+05 5.91871e+02 -1.43286e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52067e+04 -8.80796e+04 6.51603e+05 2.95498e+02 2.73068e+01 Constr. rmsd 3.02860e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19387999 vol min/aver 0.320! load imb.: force 11.7% pme mesh/force 1.086 Step Time 19388000 38776.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49823e+03 2.47286e+04 1.78751e+04 1.71465e+02 3.35826e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58765e+04 -2.03041e+03 -2.58900e+05 5.92253e+02 -1.43830e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54497e+04 -8.83801e+04 6.51865e+05 2.96798e+02 -8.38884e+01 Constr. rmsd 3.00144e-06 DD step 19388999 vol min/aver 0.343 load imb.: force 10.5% pme mesh/force 1.098 Step Time 19389000 38778.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41111e+03 2.42925e+04 1.79008e+04 1.83027e+02 3.44784e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62734e+04 -2.40429e+03 -2.58347e+05 6.31455e+02 -1.43611e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49968e+04 -8.86144e+04 6.51877e+05 2.94375e+02 1.01926e+02 Constr. rmsd 3.01432e-06 DD step 19389999 vol min/aver 0.327 load imb.: force 9.2% pme mesh/force 1.059 Step Time 19390000 38780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63306e+03 2.40903e+04 1.78677e+04 1.75292e+02 3.51035e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60611e+04 -1.91696e+03 -2.59558e+05 6.07691e+02 -1.44529e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50523e+04 -8.94769e+04 6.51974e+05 2.94672e+02 2.62614e+02 Constr. rmsd 2.95254e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19390999 vol min/aver 0.325! load imb.: force 10.5% pme mesh/force 1.083 Step Time 19391000 38782.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67254e+03 2.38294e+04 1.77608e+04 2.10696e+02 3.40378e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60437e+04 -1.95125e+03 -2.59320e+05 6.27561e+02 -1.44723e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46408e+04 -9.00820e+04 6.51899e+05 2.92469e+02 -2.27434e+02 Constr. rmsd 3.09113e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19391999 vol min/aver 0.327! load imb.: force 9.7% pme mesh/force 1.107 Step Time 19392000 38784.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54667e+03 2.42951e+04 1.78841e+04 1.48116e+02 3.43533e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61776e+04 -1.39001e+03 -2.60135e+05 5.95384e+02 -1.44442e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46775e+04 -8.97648e+04 6.52011e+05 2.92666e+02 -6.13045e+01 Constr. rmsd 3.01285e-06 DD step 19392999 vol min/aver 0.328 load imb.: force 13.2% pme mesh/force 1.109 Step Time 19393000 38786.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44408e+03 2.41804e+04 1.79263e+04 1.78027e+02 3.51597e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63545e+04 -2.32885e+03 -2.59253e+05 6.36874e+02 -1.44346e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44515e+04 -8.98944e+04 6.52085e+05 2.91456e+02 9.06974e+01 Constr. rmsd 2.93523e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19393999 vol min/aver 0.342! load imb.: force 10.9% pme mesh/force 1.077 Step Time 19394000 38788.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55668e+03 2.42199e+04 1.79435e+04 1.93328e+02 3.44593e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61935e+04 -1.83706e+03 -2.59465e+05 6.31817e+02 -1.44117e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58444e+04 -8.82730e+04 6.52078e+05 2.98911e+02 1.51913e+02 Constr. rmsd 2.90372e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19394999 vol min/aver 0.342! load imb.: force 11.5% pme mesh/force 1.086 Step Time 19395000 38790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28464e+03 2.42944e+04 1.80685e+04 1.87701e+02 3.36927e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57574e+04 -2.28218e+03 -2.58017e+05 6.60419e+02 -1.43677e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57491e+04 -8.79280e+04 6.52137e+05 2.98401e+02 -2.67982e+01 Constr. rmsd 3.12995e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19395999 vol min/aver 0.327! load imb.: force 12.9% pme mesh/force 1.097 Step Time 19396000 38792.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46110e+03 2.44360e+04 1.78897e+04 1.64756e+02 3.42953e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59506e+04 -2.84006e+03 -2.58301e+05 6.28386e+02 -1.44181e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52941e+04 -8.88869e+04 6.52243e+05 2.95966e+02 5.49913e+01 Constr. rmsd 3.04074e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19396999 vol min/aver 0.332! load imb.: force 11.8% pme mesh/force 1.088 Step Time 19397000 38794.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41491e+03 2.41693e+04 1.79452e+04 1.50469e+02 3.54407e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61383e+04 -1.74040e+03 -2.59633e+05 6.14355e+02 -1.44397e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58824e+04 -8.85142e+04 6.52345e+05 2.99115e+02 5.02804e+02 Constr. rmsd 3.01425e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19397999 vol min/aver 0.346! load imb.: force 9.2% pme mesh/force 1.067 Step Time 19398000 38796.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58520e+03 2.47627e+04 1.80004e+04 1.94502e+02 3.40104e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57523e+04 -2.32682e+03 -2.58093e+05 6.49895e+02 -1.43074e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58504e+04 -8.72237e+04 6.52318e+05 2.98943e+02 2.89540e+02 Constr. rmsd 2.95527e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19398999 vol min/aver 0.333! load imb.: force 12.2% pme mesh/force 1.049 Step Time 19399000 38798.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43243e+03 2.43203e+04 1.78630e+04 1.96294e+02 3.39482e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61309e+04 -3.31389e+03 -2.57785e+05 6.24945e+02 -1.44137e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53899e+04 -8.87468e+04 6.52524e+05 2.96478e+02 -2.23776e+02 Constr. rmsd 2.98111e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19399999 vol min/aver 0.339! load imb.: force 11.9% pme mesh/force 1.053 Step Time 19400000 38800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57252e+03 2.43923e+04 1.78102e+04 1.76243e+02 3.36422e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60054e+04 -2.96343e+03 -2.58412e+05 6.03498e+02 -1.44452e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54492e+04 -8.90023e+04 6.52489e+05 2.96796e+02 1.97830e+02 Constr. rmsd 3.02229e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19400999 vol min/aver 0.345! load imb.: force 12.2% pme mesh/force 1.046 Step Time 19401000 38802.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51127e+03 2.44074e+04 1.79095e+04 1.73433e+02 3.45617e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60166e+04 -2.36123e+03 -2.59569e+05 6.12359e+02 -1.44844e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49730e+04 -8.98710e+04 6.52524e+05 2.94247e+02 -6.12147e+01 Constr. rmsd 2.87739e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19401999 vol min/aver 0.346! load imb.: force 12.2% pme mesh/force 1.103 Step Time 19402000 38804.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43480e+03 2.43103e+04 1.79870e+04 1.57824e+02 3.42714e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58014e+04 -1.35195e+03 -2.59983e+05 6.20754e+02 -1.44596e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60109e+04 -8.85852e+04 6.52478e+05 2.99802e+02 -9.90233e+01 Constr. rmsd 3.12699e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19402999 vol min/aver 0.350! load imb.: force 11.3% pme mesh/force 1.102 Step Time 19403000 38806.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55309e+03 2.43163e+04 1.79437e+04 1.88238e+02 3.45233e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58886e+04 -2.17961e+03 -2.59274e+05 6.40248e+02 -1.44471e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60471e+04 -8.84239e+04 6.52614e+05 2.99996e+02 -2.00228e+02 Constr. rmsd 2.97602e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19403999 vol min/aver 0.365! load imb.: force 10.9% pme mesh/force 1.097 Step Time 19404000 38808.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36125e+03 2.44839e+04 1.78966e+04 1.55382e+02 3.44575e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60004e+04 -1.98390e+03 -2.59725e+05 6.01577e+02 -1.44764e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48129e+04 -8.99516e+04 6.52558e+05 2.93390e+02 3.75367e+02 Constr. rmsd 3.07138e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19404999 vol min/aver 0.352! load imb.: force 9.9% pme mesh/force 1.085 Step Time 19405000 38810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45918e+03 2.45723e+04 1.79042e+04 1.83787e+02 3.42791e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60206e+04 -2.80416e+03 -2.58726e+05 6.25059e+02 -1.44337e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55506e+04 -8.87862e+04 6.52530e+05 2.97339e+02 -2.28510e+02 Constr. rmsd 3.06664e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19405999 vol min/aver 0.355! load imb.: force 13.7% pme mesh/force 1.073 Step Time 19406000 38812.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32702e+03 2.41506e+04 1.80028e+04 1.76382e+02 3.44513e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61877e+04 -2.31999e+03 -2.58930e+05 6.46000e+02 -1.44315e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51447e+04 -8.91700e+04 6.52614e+05 2.95166e+02 2.38693e+02 Constr. rmsd 3.04532e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19406999 vol min/aver 0.342! load imb.: force 11.0% pme mesh/force 1.076 Step Time 19407000 38814.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60250e+03 2.39070e+04 1.80226e+04 1.93194e+02 3.42445e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61359e+04 -1.98857e+03 -2.59607e+05 6.13899e+02 -1.44696e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51457e+04 -8.95500e+04 6.52780e+05 2.95171e+02 9.28156e+01 Constr. rmsd 2.89109e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19407999 vol min/aver 0.343! load imb.: force 12.1% pme mesh/force 1.099 Step Time 19408000 38816.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46927e+03 2.45670e+04 1.78069e+04 1.98000e+02 3.49758e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61843e+04 -2.97745e+03 -2.58643e+05 6.52350e+02 -1.44245e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53372e+04 -8.89076e+04 6.52778e+05 2.96197e+02 -1.34220e+02 Constr. rmsd 3.07397e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19408999 vol min/aver 0.364! load imb.: force 10.4% pme mesh/force 1.108 Step Time 19409000 38818.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60530e+03 2.45145e+04 1.78353e+04 1.66619e+02 3.34493e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61137e+04 -2.53133e+03 -2.59019e+05 6.47476e+02 -1.44322e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56614e+04 -8.86608e+04 6.52939e+05 2.97932e+02 -1.57953e+02 Constr. rmsd 3.08949e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19409999 vol min/aver 0.347! load imb.: force 13.8% pme mesh/force 1.112 Step Time 19410000 38820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28156e+03 2.47471e+04 1.80489e+04 1.92394e+02 3.53326e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62944e+04 -2.04930e+03 -2.59132e+05 6.14588e+02 -1.43469e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48275e+04 -8.86416e+04 6.52977e+05 2.93468e+02 4.12790e+02 Constr. rmsd 2.86211e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19410999 vol min/aver 0.352! load imb.: force 12.6% pme mesh/force 1.097 Step Time 19411000 38822.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48666e+03 2.41707e+04 1.78396e+04 2.11214e+02 3.48111e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61993e+04 -2.67598e+03 -2.59119e+05 6.18595e+02 -1.44788e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51445e+04 -8.96433e+04 6.53030e+05 2.95165e+02 7.11410e+00 Constr. rmsd 2.96599e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19411999 vol min/aver 0.351! load imb.: force 11.2% pme mesh/force 1.032 Step Time 19412000 38824.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40636e+03 2.45265e+04 1.79388e+04 1.65563e+02 3.31339e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60874e+04 -2.62747e+03 -2.59047e+05 6.18378e+02 -1.44618e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58041e+04 -8.88135e+04 6.53068e+05 2.98696e+02 -3.10150e+02 Constr. rmsd 3.07054e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19412999 vol min/aver 0.331! load imb.: force 15.5% pme mesh/force 1.089 Step Time 19413000 38826.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47699e+03 2.43600e+04 1.78290e+04 1.87430e+02 3.42800e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59029e+04 -2.47681e+03 -2.59182e+05 6.48007e+02 -1.44826e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57926e+04 -8.90336e+04 6.53122e+05 2.98634e+02 1.54618e+02 Constr. rmsd 3.01274e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19413999 vol min/aver 0.344! load imb.: force 11.1% pme mesh/force 1.069 Step Time 19414000 38828.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43928e+03 2.47075e+04 1.80155e+04 2.12329e+02 3.48907e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60351e+04 -2.67312e+03 -2.58488e+05 6.58636e+02 -1.43604e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56301e+04 -8.79740e+04 6.53069e+05 2.97764e+02 -2.09757e+01 Constr. rmsd 2.98274e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19414999 vol min/aver 0.342! load imb.: force 11.6% pme mesh/force 1.036 Step Time 19415000 38830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55877e+03 2.44036e+04 1.79984e+04 1.64299e+02 3.45289e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59999e+04 -1.67821e+03 -2.59849e+05 6.03281e+02 -1.44346e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55926e+04 -8.87536e+04 6.52998e+05 2.97564e+02 -3.36294e+01 Constr. rmsd 3.08162e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19415999 vol min/aver 0.336! load imb.: force 12.3% pme mesh/force 1.028 Step Time 19416000 38832.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55481e+03 2.46694e+04 1.79675e+04 2.09903e+02 3.56943e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59726e+04 -2.33395e+03 -2.58476e+05 5.97776e+02 -1.43269e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54223e+04 -8.78467e+04 6.53071e+05 2.96652e+02 -7.36477e+01 Constr. rmsd 2.91082e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19416999 vol min/aver 0.340! load imb.: force 10.0% pme mesh/force 1.052 Step Time 19417000 38834.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45172e+03 2.42609e+04 1.77896e+04 1.90087e+02 3.34694e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59570e+04 -2.58026e+03 -2.58581e+05 5.97315e+02 -1.44567e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50920e+04 -8.94752e+04 6.53109e+05 2.94884e+02 -3.55083e+02 Constr. rmsd 2.86002e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19417999 vol min/aver 0.342! load imb.: force 12.1% pme mesh/force 1.029 Step Time 19418000 38836.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52226e+03 2.40533e+04 1.77870e+04 1.87087e+02 3.41149e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58973e+04 -2.17048e+03 -2.58767e+05 6.35706e+02 -1.44443e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49136e+04 -8.95296e+04 6.53122e+05 2.93929e+02 -4.27461e+01 Constr. rmsd 2.90232e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19418999 vol min/aver 0.322! load imb.: force 10.3% pme mesh/force 1.085 Step Time 19419000 38838.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57473e+03 2.44372e+04 1.78150e+04 2.09220e+02 3.43929e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60256e+04 -2.32813e+03 -2.58454e+05 6.39927e+02 -1.43641e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54972e+04 -8.81441e+04 6.53030e+05 2.97053e+02 -3.73941e+01 Constr. rmsd 2.90231e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19419999 vol min/aver 0.304! load imb.: force 12.0% pme mesh/force 1.072 Step Time 19420000 38840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60066e+03 2.41880e+04 1.78372e+04 2.13959e+02 3.52885e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60745e+04 -2.15551e+03 -2.59734e+05 6.08214e+02 -1.44838e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55358e+04 -8.93021e+04 6.53175e+05 2.97260e+02 4.24752e+01 Constr. rmsd 3.03353e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19420999 vol min/aver 0.319! load imb.: force 9.7% pme mesh/force 1.082 Step Time 19421000 38842.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37095e+03 2.45009e+04 1.79437e+04 1.45118e+02 3.54808e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62261e+04 -2.28347e+03 -2.59577e+05 6.35282e+02 -1.44491e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53612e+04 -8.91294e+04 6.53386e+05 2.96325e+02 8.23604e+02 Constr. rmsd 3.06277e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19421999 vol min/aver 0.318! load imb.: force 10.9% pme mesh/force 1.107 Step Time 19422000 38844.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42185e+03 2.43213e+04 1.80937e+04 1.86752e+02 3.44239e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61459e+04 -2.72118e+03 -2.59036e+05 6.26573e+02 -1.44519e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54311e+04 -8.90878e+04 6.53416e+05 2.96699e+02 2.74002e+02 Constr. rmsd 3.10026e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19422999 vol min/aver 0.328! load imb.: force 12.0% pme mesh/force 1.101 Step Time 19423000 38846.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40447e+03 2.42916e+04 1.78448e+04 1.99170e+02 3.40460e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61062e+04 -2.26637e+03 -2.58866e+05 6.82242e+02 -1.44199e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57734e+04 -8.84259e+04 6.53256e+05 2.98531e+02 2.04387e+02 Constr. rmsd 3.04439e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19423999 vol min/aver 0.328! load imb.: force 26.6% pme mesh/force 1.027 Step Time 19424000 38848.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57892e+03 2.43026e+04 1.79354e+04 2.22420e+02 3.43308e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64514e+04 -1.51904e+03 -2.59978e+05 6.09156e+02 -1.43964e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53263e+04 -8.86375e+04 6.53296e+05 2.96138e+02 1.12333e+02 Constr. rmsd 2.83595e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19424999 vol min/aver 0.343! load imb.: force 12.4% pme mesh/force 1.058 Step Time 19425000 38850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45041e+03 2.38718e+04 1.79103e+04 1.88942e+02 3.47287e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60765e+04 -1.81812e+03 -2.59542e+05 6.47438e+02 -1.44742e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54112e+04 -8.93307e+04 6.53264e+05 2.96592e+02 9.98080e+01 Constr. rmsd 3.15502e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19425999 vol min/aver 0.361! load imb.: force 10.9% pme mesh/force 1.061 Step Time 19426000 38852.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33744e+03 2.43779e+04 1.80757e+04 1.85107e+02 3.51863e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58925e+04 -2.57150e+03 -2.58957e+05 6.13373e+02 -1.44528e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43031e+04 -9.02245e+04 6.53344e+05 2.90661e+02 1.14635e+02 Constr. rmsd 2.96716e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19426999 vol min/aver 0.349! load imb.: force 12.9% pme mesh/force 1.055 Step Time 19427000 38854.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70678e+03 2.41200e+04 1.80771e+04 1.62138e+02 3.48325e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61665e+04 -2.28876e+03 -2.58811e+05 6.11702e+02 -1.43772e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49742e+04 -8.87982e+04 6.53588e+05 2.94253e+02 6.44780e+02 Constr. rmsd 2.96517e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19427999 vol min/aver 0.348! load imb.: force 10.4% pme mesh/force 1.082 Step Time 19428000 38856.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50803e+03 2.43461e+04 1.80012e+04 1.76327e+02 3.49498e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61033e+04 -2.48322e+03 -2.58629e+05 6.16446e+02 -1.43866e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52308e+04 -8.86354e+04 6.53537e+05 2.95627e+02 -1.81392e+02 Constr. rmsd 3.13399e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19428999 vol min/aver 0.341! load imb.: force 12.3% pme mesh/force 1.099 Step Time 19429000 38858.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35482e+03 2.43522e+04 1.79762e+04 2.34940e+02 3.55231e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57687e+04 -2.54730e+03 -2.59012e+05 6.07575e+02 -1.44713e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49066e+04 -8.98060e+04 6.53497e+05 2.93892e+02 -2.35204e+02 Constr. rmsd 2.93846e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19429999 vol min/aver 0.346! load imb.: force 9.6% pme mesh/force 1.066 Step Time 19430000 38860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41848e+03 2.42158e+04 1.80216e+04 1.95310e+02 3.43546e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58459e+04 -3.01397e+03 -2.57865e+05 6.25287e+02 -1.44121e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53609e+04 -8.87600e+04 6.53597e+05 2.96324e+02 -3.57216e+02 Constr. rmsd 2.96769e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19430999 vol min/aver 0.353! load imb.: force 8.2% pme mesh/force 1.086 Step Time 19431000 38862.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29835e+03 2.44620e+04 1.79937e+04 1.81708e+02 3.41131e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56124e+04 -3.15872e+03 -2.57644e+05 6.14988e+02 -1.44228e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53132e+04 -8.89149e+04 6.53493e+05 2.96068e+02 -4.40737e+02 Constr. rmsd 3.04852e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19431999 vol min/aver 0.356! load imb.: force 12.6% pme mesh/force 1.103 Step Time 19432000 38864.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48897e+03 2.42089e+04 1.79667e+04 1.87636e+02 3.45351e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56519e+04 -2.74365e+03 -2.58539e+05 6.72275e+02 -1.44652e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49493e+04 -8.97031e+04 6.53702e+05 2.94120e+02 3.29633e+02 Constr. rmsd 2.96147e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19432999 vol min/aver 0.363! load imb.: force 7.8% pme mesh/force 1.121 Step Time 19433000 38866.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47714e+03 2.44988e+04 1.80716e+04 1.62773e+02 3.75669e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58290e+04 -2.54793e+03 -2.58617e+05 6.51208e+02 -1.43718e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46188e+04 -8.90990e+04 6.53743e+05 2.92351e+02 8.17182e+02 Constr. rmsd 2.97160e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19433999 vol min/aver 0.337! load imb.: force 11.0% pme mesh/force 1.107 Step Time 19434000 38868.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39259e+03 2.40667e+04 1.79448e+04 1.89228e+02 3.43818e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58363e+04 -2.37271e+03 -2.58992e+05 6.03895e+02 -1.44893e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46721e+04 -9.02209e+04 6.53751e+05 2.92637e+02 1.87503e+02 Constr. rmsd 3.05055e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19434999 vol min/aver 0.352! load imb.: force 10.5% pme mesh/force 1.105 Step Time 19435000 38870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41775e+03 2.41779e+04 1.79602e+04 2.12013e+02 3.38940e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57297e+04 -2.57241e+03 -2.59221e+05 6.40738e+02 -1.45266e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51860e+04 -9.00800e+04 6.53793e+05 2.95387e+02 8.98229e+01 Constr. rmsd 3.09521e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19435999 vol min/aver 0.362! load imb.: force 12.0% pme mesh/force 1.088 Step Time 19436000 38872.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35339e+03 2.45673e+04 1.81869e+04 1.56622e+02 3.46279e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57109e+04 -2.08148e+03 -2.59746e+05 6.20983e+02 -1.44768e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44029e+04 -9.03652e+04 6.53824e+05 2.91196e+02 -3.13195e+02 Constr. rmsd 3.06653e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19436999 vol min/aver 0.361! load imb.: force 11.3% pme mesh/force 1.119 Step Time 19437000 38874.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44936e+03 2.43005e+04 1.80070e+04 2.27273e+02 3.51043e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59238e+04 -1.70997e+03 -2.60364e+05 6.63022e+02 -1.44993e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47027e+04 -9.02899e+04 6.53823e+05 2.92800e+02 -1.14957e+02 Constr. rmsd 2.95239e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19437999 vol min/aver 0.352! load imb.: force 15.4% pme mesh/force 1.095 Step Time 19438000 38876.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50485e+03 2.43284e+04 1.79526e+04 2.14858e+02 3.52638e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57203e+04 -2.28658e+03 -2.58964e+05 6.17889e+02 -1.44386e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56897e+04 -8.86958e+04 6.53871e+05 2.98083e+02 3.87316e+02 Constr. rmsd 2.94716e-06 DD step 19438999 vol min/aver 0.358 load imb.: force 20.4% pme mesh/force 1.023 Step Time 19439000 38878.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50599e+03 2.43619e+04 1.79502e+04 1.80185e+02 3.35826e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55235e+04 -2.40809e+03 -2.58402e+05 6.17268e+02 -1.44313e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56969e+04 -8.86158e+04 6.53901e+05 2.98122e+02 -2.95226e+02 Constr. rmsd 3.16414e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19439999 vol min/aver 0.352! load imb.: force 18.7% pme mesh/force 1.041 Step Time 19440000 38880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43129e+03 2.46697e+04 1.78748e+04 2.30545e+02 3.40883e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56925e+04 -2.28341e+03 -2.57903e+05 6.46434e+02 -1.43232e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55000e+04 -8.77325e+04 6.53887e+05 2.97068e+02 3.18386e+01 Constr. rmsd 3.06035e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19440999 vol min/aver 0.363! load imb.: force 10.3% pme mesh/force 1.080 Step Time 19441000 38882.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50892e+03 2.48908e+04 1.80642e+04 1.71158e+02 3.50622e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57896e+04 -2.74645e+03 -2.57611e+05 6.15879e+02 -1.42810e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49737e+04 -8.78367e+04 6.53985e+05 2.94251e+02 -2.03641e+02 Constr. rmsd 3.03071e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19441999 vol min/aver 0.329! load imb.: force 10.0% pme mesh/force 1.085 Step Time 19442000 38884.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48660e+03 2.45613e+04 1.77964e+04 1.74459e+02 3.42737e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57237e+04 -1.80343e+03 -2.59252e+05 6.20649e+02 -1.44265e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52349e+04 -8.90302e+04 6.53931e+05 2.95649e+02 -4.05161e+02 Constr. rmsd 3.04742e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19442999 vol min/aver 0.351! load imb.: force 8.6% pme mesh/force 1.111 Step Time 19443000 38886.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49970e+03 2.41392e+04 1.78987e+04 2.03946e+02 3.36795e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58706e+04 -2.03047e+03 -2.59597e+05 6.61055e+02 -1.44986e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56223e+04 -8.93640e+04 6.53942e+05 2.97722e+02 1.45737e+02 Constr. rmsd 3.09538e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19443999 vol min/aver 0.341! load imb.: force 11.2% pme mesh/force 1.065 Step Time 19444000 38888.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54400e+03 2.41616e+04 1.80478e+04 2.34195e+02 3.51479e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59471e+04 -2.08908e+03 -2.59522e+05 6.35250e+02 -1.44526e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62568e+04 -8.82691e+04 6.54115e+05 3.01119e+02 4.61994e+02 Constr. rmsd 3.18047e-06 DD step 19444999 vol min/aver 0.364 load imb.: force 11.2% pme mesh/force 1.079 Step Time 19445000 38890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55552e+03 2.41525e+04 1.78840e+04 1.56451e+02 3.38511e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58514e+04 -2.72045e+03 -2.58489e+05 6.64034e+02 -1.44560e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51062e+04 -8.94542e+04 6.54329e+05 2.94960e+02 2.75269e+02 Constr. rmsd 3.07870e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19445999 vol min/aver 0.346! load imb.: force 13.2% pme mesh/force 1.067 Step Time 19446000 38892.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45705e+03 2.43437e+04 1.78816e+04 1.89224e+02 3.47454e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60436e+04 -2.39554e+03 -2.59016e+05 6.15834e+02 -1.44405e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53437e+04 -8.90618e+04 6.54325e+05 2.96231e+02 -7.65080e+01 Constr. rmsd 2.92443e-06 DD step 19446999 vol min/aver 0.345 load imb.: force 14.1% pme mesh/force 1.113 Step Time 19447000 38894.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45960e+03 2.45197e+04 1.77893e+04 1.66795e+02 3.33794e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57728e+04 -2.62286e+03 -2.59070e+05 6.22900e+02 -1.45024e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59764e+04 -8.90477e+04 6.54371e+05 2.99618e+02 -1.94041e+02 Constr. rmsd 2.90514e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19447999 vol min/aver 0.324! load imb.: force 11.3% pme mesh/force 1.063 Step Time 19448000 38896.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52328e+03 2.40869e+04 1.78407e+04 1.67831e+02 3.45629e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59654e+04 -2.85991e+03 -2.58506e+05 6.43145e+02 -1.44683e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50231e+04 -8.96594e+04 6.54340e+05 2.94515e+02 3.27788e+02 Constr. rmsd 2.85239e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19448999 vol min/aver 0.314! load imb.: force 13.5% pme mesh/force 1.086 Step Time 19449000 38898.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50264e+03 2.46080e+04 1.77634e+04 1.98476e+02 3.49760e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62445e+04 -2.31401e+03 -2.58757e+05 6.37785e+02 -1.43619e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59462e+04 -8.76724e+04 6.54338e+05 2.99456e+02 1.76030e+02 Constr. rmsd 2.93690e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19449999 vol min/aver 0.335! load imb.: force 14.1% pme mesh/force 1.029 Step Time 19450000 38900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52601e+03 2.42591e+04 1.78427e+04 2.06323e+02 3.44032e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59085e+04 -2.30492e+03 -2.58173e+05 6.23759e+02 -1.43672e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54767e+04 -8.81948e+04 6.54514e+05 2.96943e+02 -9.26419e+01 Constr. rmsd 3.09200e-06 DD step 19450999 vol min/aver 0.323 load imb.: force 9.4% pme mesh/force 1.078 Step Time 19451000 38902.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52471e+03 2.44252e+04 1.77529e+04 1.72540e+02 3.46079e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57874e+04 -2.61544e+03 -2.58158e+05 6.39856e+02 -1.44010e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57844e+04 -8.82253e+04 6.54403e+05 2.98590e+02 3.36190e+01 Constr. rmsd 3.01990e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19451999 vol min/aver 0.338! load imb.: force 9.3% pme mesh/force 1.052 Step Time 19452000 38904.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47441e+03 2.47926e+04 1.77237e+04 1.68374e+02 3.49860e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59416e+04 -2.72125e+03 -2.57690e+05 5.91618e+02 -1.43221e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57542e+04 -8.74665e+04 6.54427e+05 2.98428e+02 9.04261e+01 Constr. rmsd 3.23542e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19452999 vol min/aver 0.345! load imb.: force 10.0% pme mesh/force 1.039 Step Time 19453000 38906.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49034e+03 2.44798e+04 1.77530e+04 1.98024e+02 3.39727e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59428e+04 -2.82658e+03 -2.57912e+05 5.94622e+02 -1.43882e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54146e+04 -8.84677e+04 6.54350e+05 2.96611e+02 -5.06428e+02 Constr. rmsd 3.01448e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19453999 vol min/aver 0.299! load imb.: force 12.0% pme mesh/force 1.081 Step Time 19454000 38908.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51706e+03 2.42127e+04 1.78542e+04 1.78396e+02 3.37089e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56892e+04 -2.56976e+03 -2.58374e+05 6.38038e+02 -1.44483e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46202e+04 -8.98628e+04 6.54286e+05 2.92359e+02 -5.02900e+02 Constr. rmsd 2.92726e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19454999 vol min/aver 0.311! load imb.: force 9.2% pme mesh/force 1.129 Step Time 19455000 38910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46325e+03 2.36877e+04 1.78174e+04 1.96228e+02 3.41680e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58126e+04 -2.24212e+03 -2.58436e+05 6.50679e+02 -1.44633e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47545e+04 -8.98786e+04 6.54238e+05 2.93078e+02 -1.79567e+02 Constr. rmsd 2.91689e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19455999 vol min/aver 0.326! load imb.: force 14.1% pme mesh/force 1.078 Step Time 19456000 38912.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49965e+03 2.42296e+04 1.78725e+04 1.60522e+02 3.40981e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55869e+04 -1.85859e+03 -2.59086e+05 6.19353e+02 -1.44567e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52725e+04 -8.92940e+04 6.54378e+05 2.95850e+02 3.59158e+02 Constr. rmsd 2.85840e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19456999 vol min/aver 0.315! load imb.: force 9.5% pme mesh/force 1.091 Step Time 19457000 38914.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71210e+03 2.41947e+04 1.79403e+04 1.72808e+02 3.45779e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58325e+04 -2.21863e+03 -2.58867e+05 6.45353e+02 -1.44130e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54461e+04 -8.86840e+04 6.54433e+05 2.96780e+02 1.34986e+01 Constr. rmsd 3.02920e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19457999 vol min/aver 0.320! load imb.: force 8.5% pme mesh/force 1.088 Step Time 19458000 38916.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57150e+03 2.46309e+04 1.80321e+04 1.71701e+02 3.51786e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56756e+04 -3.31198e+03 -2.57389e+05 6.49899e+02 -1.43452e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59304e+04 -8.75213e+04 6.54392e+05 2.99372e+02 -5.07276e+02 Constr. rmsd 3.09695e-06 DD step 19458999 vol min/aver 0.322 load imb.: force 10.4% pme mesh/force 1.033 Step Time 19459000 38918.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55848e+03 2.42689e+04 1.79296e+04 1.64637e+02 3.35717e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58195e+04 -1.75014e+03 -2.59591e+05 6.23491e+02 -1.44619e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55170e+04 -8.91020e+04 6.54582e+05 2.97159e+02 1.17627e+02 Constr. rmsd 3.07140e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19459999 vol min/aver 0.312! load imb.: force 10.9% pme mesh/force 1.066 Step Time 19460000 38920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58459e+03 2.42823e+04 1.79701e+04 1.77773e+02 3.49620e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56942e+04 -1.73558e+03 -2.59013e+05 6.14496e+02 -1.43929e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48203e+04 -8.91084e+04 6.54687e+05 2.93430e+02 4.74346e+02 Constr. rmsd 2.99632e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19460999 vol min/aver 0.316! load imb.: force 10.1% pme mesh/force 1.041 Step Time 19461000 38922.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54373e+03 2.40638e+04 1.79601e+04 1.94707e+02 3.40968e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58642e+04 -1.95050e+03 -2.59497e+05 6.23734e+02 -1.44788e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53786e+04 -8.94090e+04 6.54704e+05 2.96418e+02 1.00268e+02 Constr. rmsd 3.05769e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19461999 vol min/aver 0.323! load imb.: force 14.8% pme mesh/force 1.017 Step Time 19462000 38924.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50066e+03 2.47567e+04 1.79640e+04 1.76350e+02 3.34788e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55797e+04 -2.06996e+03 -2.59120e+05 5.89819e+02 -1.44275e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50867e+04 -8.91879e+04 6.54768e+05 2.94855e+02 -1.64271e+02 Constr. rmsd 2.99663e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19462999 vol min/aver 0.330! load imb.: force 12.9% pme mesh/force 1.040 Step Time 19463000 38926.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.20688e+03 2.42911e+04 1.79197e+04 2.01702e+02 3.46734e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57232e+04 -2.95362e+03 -2.57970e+05 6.22694e+02 -1.44491e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52887e+04 -8.92020e+04 6.54803e+05 2.95937e+02 -1.48729e+02 Constr. rmsd 3.02425e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19463999 vol min/aver 0.354! load imb.: force 13.2% pme mesh/force 1.040 Step Time 19464000 38928.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38047e+03 2.39901e+04 1.81329e+04 1.96765e+02 3.56057e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55549e+04 -1.11760e+03 -2.59552e+05 6.32529e+02 -1.44222e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54890e+04 -8.87326e+04 6.54793e+05 2.97009e+02 2.09096e+02 Constr. rmsd 3.16023e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19464999 vol min/aver 0.342! load imb.: force 9.0% pme mesh/force 1.080 Step Time 19465000 38930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41525e+03 2.45598e+04 1.79436e+04 1.82411e+02 3.51525e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55772e+04 -2.16377e+03 -2.58624e+05 6.34235e+02 -1.43960e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56548e+04 -8.83056e+04 6.54836e+05 2.97897e+02 2.53398e+02 Constr. rmsd 3.06716e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19465999 vol min/aver 0.332! load imb.: force 12.4% pme mesh/force 1.075 Step Time 19466000 38932.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48248e+03 2.43391e+04 1.79644e+04 1.74436e+02 3.54317e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58893e+04 -2.16368e+03 -2.58769e+05 6.59756e+02 -1.43880e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52658e+04 -8.86142e+04 6.54898e+05 2.95814e+02 5.71356e+01 Constr. rmsd 2.88942e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19466999 vol min/aver 0.334! load imb.: force 8.2% pme mesh/force 1.113 Step Time 19467000 38934.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47218e+03 2.45317e+04 1.80734e+04 1.73204e+02 3.46819e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.52692e+04 -1.61413e+03 -2.58528e+05 6.14655e+02 -1.43540e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53489e+04 -8.81907e+04 6.54861e+05 2.96259e+02 2.40375e+02 Constr. rmsd 3.01164e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19467999 vol min/aver 0.317! load imb.: force 9.1% pme mesh/force 1.140 Step Time 19468000 38936.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50294e+03 2.42955e+04 1.80761e+04 1.85502e+02 3.46983e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56214e+04 -1.45889e+03 -2.59703e+05 6.44504e+02 -1.44366e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48211e+04 -8.95453e+04 6.55029e+05 2.93434e+02 -7.45272e+00 Constr. rmsd 3.05050e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19468999 vol min/aver 0.337! load imb.: force 9.9% pme mesh/force 1.090 Step Time 19469000 38938.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42433e+03 2.42921e+04 1.80205e+04 1.98304e+02 3.43750e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57173e+04 -2.18156e+03 -2.58732e+05 6.50034e+02 -1.44173e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48731e+04 -8.93000e+04 6.55039e+05 2.93712e+02 7.60268e+01 Constr. rmsd 2.97260e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19469999 vol min/aver 0.314! load imb.: force 9.7% pme mesh/force 1.134 Step Time 19470000 38940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33434e+03 2.43056e+04 1.79816e+04 1.76416e+02 3.43491e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57593e+04 -2.71449e+03 -2.58478e+05 6.18522e+02 -1.44582e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55586e+04 -8.90229e+04 6.55114e+05 2.97382e+02 2.30743e+02 Constr. rmsd 2.82538e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19470999 vol min/aver 0.316! load imb.: force 16.4% pme mesh/force 1.122 Step Time 19471000 38942.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44784e+03 2.40106e+04 1.79755e+04 1.69815e+02 3.44081e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57765e+04 -1.84613e+03 -2.59137e+05 5.96214e+02 -1.44566e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53530e+04 -8.92125e+04 6.55032e+05 2.96281e+02 3.11701e+02 Constr. rmsd 2.99076e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19471999 vol min/aver 0.337! load imb.: force 10.3% pme mesh/force 1.088 Step Time 19472000 38944.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.76580e+03 2.42890e+04 1.79543e+04 1.75677e+02 3.42284e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59481e+04 -2.18314e+03 -2.58877e+05 6.22645e+02 -1.43881e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62670e+04 -8.76145e+04 6.54997e+05 3.01173e+02 -2.48393e+02 Constr. rmsd 3.11484e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19472999 vol min/aver 0.343! load imb.: force 10.9% pme mesh/force 1.103 Step Time 19473000 38946.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32627e+03 2.42769e+04 1.80161e+04 1.93115e+02 3.51129e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59125e+04 -1.77945e+03 -2.59368e+05 6.39707e+02 -1.44272e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54956e+04 -8.87764e+04 6.54890e+05 2.97044e+02 3.49867e+02 Constr. rmsd 2.90139e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19473999 vol min/aver 0.361! load imb.: force 9.9% pme mesh/force 1.106 Step Time 19474000 38948.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50010e+03 2.42469e+04 1.78187e+04 1.52546e+02 3.42781e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59195e+04 -2.60974e+03 -2.58545e+05 6.32332e+02 -1.44456e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51184e+04 -8.93381e+04 6.54883e+05 2.95025e+02 -3.57873e+02 Constr. rmsd 3.06767e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19474999 vol min/aver 0.347! load imb.: force 9.3% pme mesh/force 1.132 Step Time 19475000 38950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37022e+03 2.44240e+04 1.78996e+04 2.01213e+02 3.41859e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57653e+04 -2.11549e+03 -2.59165e+05 6.84396e+02 -1.44518e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47432e+04 -8.97743e+04 6.55057e+05 2.93017e+02 -3.36761e+02 Constr. rmsd 3.12089e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19475999 vol min/aver 0.350! load imb.: force 11.8% pme mesh/force 1.053 Step Time 19476000 38952.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46376e+03 2.44662e+04 1.79685e+04 2.30787e+02 3.34683e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58438e+04 -2.08757e+03 -2.58937e+05 6.76033e+02 -1.44028e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48569e+04 -8.91716e+04 6.55106e+05 2.93625e+02 -2.86398e+02 Constr. rmsd 3.02533e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19476999 vol min/aver 0.346! load imb.: force 12.4% pme mesh/force 1.074 Step Time 19477000 38954.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45967e+03 2.44367e+04 1.81426e+04 1.81281e+02 3.46321e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58721e+04 -2.07870e+03 -2.59350e+05 6.19602e+02 -1.44254e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52262e+04 -8.90275e+04 6.55334e+05 2.95602e+02 -4.66467e+02 Constr. rmsd 2.95178e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19477999 vol min/aver 0.348! load imb.: force 15.3% pme mesh/force 1.087 Step Time 19478000 38956.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42783e+03 2.45864e+04 1.79729e+04 1.66861e+02 3.45179e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58093e+04 -2.21902e+03 -2.59114e+05 6.16253e+02 -1.44302e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47434e+04 -8.95584e+04 6.55310e+05 2.93018e+02 -1.95339e+02 Constr. rmsd 2.88704e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19478999 vol min/aver 0.337! load imb.: force 9.7% pme mesh/force 1.131 Step Time 19479000 38958.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51997e+03 2.39830e+04 1.77935e+04 1.98007e+02 3.24970e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57202e+04 -1.87973e+03 -2.59547e+05 6.06263e+02 -1.45356e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56477e+04 -8.97082e+04 6.55351e+05 2.97858e+02 -1.56333e+02 Constr. rmsd 3.14710e-06 DD step 19479999 vol min/aver 0.354 load imb.: force 11.6% pme mesh/force 1.084 Step Time 19480000 38960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45403e+03 2.40711e+04 1.78548e+04 1.76695e+02 3.46850e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60496e+04 -2.49151e+03 -2.58816e+05 6.33262e+02 -1.44600e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42539e+04 -9.03458e+04 6.55338e+05 2.90398e+02 -6.77964e+02 Constr. rmsd 2.86004e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19480999 vol min/aver 0.354! load imb.: force 15.0% pme mesh/force 1.034 Step Time 19481000 38962.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55419e+03 2.42200e+04 1.77890e+04 1.87064e+02 3.38522e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58755e+04 -2.37791e+03 -2.58421e+05 6.05404e+02 -1.44182e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52316e+04 -8.89505e+04 6.55408e+05 2.95631e+02 1.34690e+02 Constr. rmsd 2.85665e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19481999 vol min/aver 0.350! load imb.: force 11.9% pme mesh/force 1.051 Step Time 19482000 38964.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67590e+03 2.40020e+04 1.78063e+04 1.71067e+02 3.39476e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57530e+04 -2.17760e+03 -2.58676e+05 6.24043e+02 -1.44426e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46642e+04 -8.97621e+04 6.55363e+05 2.92594e+02 1.54947e+02 Constr. rmsd 2.93331e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19482999 vol min/aver 0.363! load imb.: force 16.9% pme mesh/force 1.038 Step Time 19483000 38966.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52286e+03 2.42831e+04 1.79416e+04 1.75131e+02 3.31311e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56232e+04 -2.22349e+03 -2.58606e+05 6.44002e+02 -1.44327e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53072e+04 -8.90195e+04 6.55346e+05 2.96036e+02 -5.61064e+01 Constr. rmsd 2.92138e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19483999 vol min/aver 0.340! load imb.: force 10.7% pme mesh/force 1.106 Step Time 19484000 38968.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24253e+03 2.43301e+04 1.79217e+04 1.77920e+02 3.39985e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58705e+04 -2.19486e+03 -2.58326e+05 6.30775e+02 -1.43947e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48524e+04 -8.90947e+04 6.55367e+05 2.93602e+02 -5.56016e+01 Constr. rmsd 3.05611e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19484999 vol min/aver 0.359! load imb.: force 10.3% pme mesh/force 1.113 Step Time 19485000 38970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42282e+03 2.43042e+04 1.76818e+04 2.01303e+02 3.36793e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60102e+04 -2.16582e+03 -2.58686e+05 6.11692e+02 -1.44251e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56070e+04 -8.86445e+04 6.55409e+05 2.97641e+02 -5.84192e+02 Constr. rmsd 3.03972e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19485999 vol min/aver 0.317! load imb.: force 10.7% pme mesh/force 1.075 Step Time 19486000 38972.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49519e+03 2.46921e+04 1.78935e+04 2.19313e+02 3.46185e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57129e+04 -2.47813e+03 -2.58411e+05 6.21484e+02 -1.43793e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55076e+04 -8.82857e+04 6.55657e+05 2.97108e+02 -8.11604e+01 Constr. rmsd 2.97446e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19486999 vol min/aver 0.336! load imb.: force 11.1% pme mesh/force 1.097 Step Time 19487000 38974.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35537e+03 2.44874e+04 1.79722e+04 1.71767e+02 3.50026e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56571e+04 -1.90080e+03 -2.58915e+05 6.46910e+02 -1.44025e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49459e+04 -8.90790e+04 6.55602e+05 2.94102e+02 3.23976e+02 Constr. rmsd 2.94296e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19487999 vol min/aver 0.318! load imb.: force 11.2% pme mesh/force 1.083 Step Time 19488000 38976.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65867e+03 2.41339e+04 1.79207e+04 1.90251e+02 3.65652e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57679e+04 -2.01787e+03 -2.58411e+05 6.09921e+02 -1.43491e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52746e+04 -8.82161e+04 6.55757e+05 2.95862e+02 6.69135e+02 Constr. rmsd 3.12497e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19488999 vol min/aver 0.325! load imb.: force 8.9% pme mesh/force 1.067 Step Time 19489000 38978.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42721e+03 2.41837e+04 1.79082e+04 1.81773e+02 3.43066e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58494e+04 -1.51184e+03 -2.59613e+05 6.25274e+02 -1.44519e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52554e+04 -8.92632e+04 6.55893e+05 2.95759e+02 8.27383e+01 Constr. rmsd 3.02136e-06 DD step 19489999 vol min/aver 0.344 load imb.: force 9.2% pme mesh/force 1.120 Step Time 19490000 38980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38472e+03 2.44448e+04 1.78757e+04 1.93155e+02 3.39178e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58596e+04 -2.23361e+03 -2.58782e+05 5.77069e+02 -1.44289e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48812e+04 -8.94074e+04 6.55832e+05 2.93756e+02 -2.17453e+02 Constr. rmsd 2.97168e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19490999 vol min/aver 0.339! load imb.: force 15.1% pme mesh/force 1.077 Step Time 19491000 38982.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53329e+03 2.40761e+04 1.80582e+04 1.84011e+02 3.41560e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58032e+04 -1.83317e+03 -2.59553e+05 6.26105e+02 -1.44690e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55636e+04 -8.91264e+04 6.55892e+05 2.97409e+02 1.01512e+02 Constr. rmsd 2.94530e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19491999 vol min/aver 0.330! load imb.: force 12.0% pme mesh/force 1.065 Step Time 19492000 38984.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47630e+03 2.40080e+04 1.80239e+04 1.98642e+02 3.52224e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59521e+04 -3.16950e+03 -2.58128e+05 5.59509e+02 -1.44556e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47521e+04 -8.98042e+04 6.55938e+05 2.93065e+02 -2.23336e+02 Constr. rmsd 2.97361e-06 DD step 19492999 vol min/aver 0.340 load imb.: force 10.3% pme mesh/force 1.141 Step Time 19493000 38986.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40253e+03 2.42033e+04 1.79459e+04 1.68170e+02 3.45797e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61996e+04 -2.39172e+03 -2.59272e+05 6.13457e+02 -1.44673e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52427e+04 -8.94301e+04 6.56050e+05 2.95691e+02 3.28437e+02 Constr. rmsd 2.93879e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19493999 vol min/aver 0.350! load imb.: force 10.4% pme mesh/force 1.115 Step Time 19494000 38988.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52076e+03 2.40192e+04 1.83745e+04 1.96938e+02 3.51846e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56927e+04 -2.60980e+03 -2.58911e+05 6.33105e+02 -1.44565e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53096e+04 -8.92552e+04 6.56037e+05 2.96049e+02 5.57036e+01 Constr. rmsd 2.90456e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19494999 vol min/aver 0.341! load imb.: force 9.7% pme mesh/force 1.062 Step Time 19495000 38990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44455e+03 2.42112e+04 1.80509e+04 1.87365e+02 3.49740e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57544e+04 -2.53283e+03 -2.58666e+05 6.47843e+02 -1.44406e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58526e+04 -8.85530e+04 6.56101e+05 2.98955e+02 2.55080e+02 Constr. rmsd 3.05334e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19495999 vol min/aver 0.334! load imb.: force 13.7% pme mesh/force 1.060 Step Time 19496000 38992.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55312e+03 2.43811e+04 1.78211e+04 2.07611e+02 3.39733e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56352e+04 -2.48435e+03 -2.58850e+05 6.30690e+02 -1.44708e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48948e+04 -8.98133e+04 6.56116e+05 2.93828e+02 -2.59304e+02 Constr. rmsd 2.99659e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19496999 vol min/aver 0.328! load imb.: force 17.8% pme mesh/force 1.068 Step Time 19497000 38994.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52798e+03 2.41755e+04 1.81695e+04 2.09657e+02 3.49830e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59494e+04 -2.02316e+03 -2.59519e+05 5.94263e+02 -1.44417e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47381e+04 -8.96790e+04 6.56041e+05 2.92990e+02 -1.31194e+02 Constr. rmsd 3.06139e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19497999 vol min/aver 0.344! load imb.: force 11.9% pme mesh/force 1.055 Step Time 19498000 38996.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46378e+03 2.44163e+04 1.81056e+04 2.03619e+02 3.40639e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58451e+04 -2.13727e+03 -2.59582e+05 6.24249e+02 -1.44654e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50197e+04 -8.96340e+04 6.56047e+05 2.94497e+02 -4.31912e+02 Constr. rmsd 2.89478e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19498999 vol min/aver 0.338! load imb.: force 9.1% pme mesh/force 1.096 Step Time 19499000 38998.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51302e+03 2.41505e+04 1.80268e+04 1.84706e+02 3.28703e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59561e+04 -1.70277e+03 -2.60003e+05 6.24222e+02 -1.44964e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51174e+04 -8.98465e+04 6.56211e+05 2.95020e+02 -3.31317e+01 Constr. rmsd 2.83294e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19499999 vol min/aver 0.337! load imb.: force 10.5% pme mesh/force 1.054 Step Time 19500000 39000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39855e+03 2.44069e+04 1.79534e+04 1.84272e+02 3.47319e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59627e+04 -2.46962e+03 -2.59170e+05 6.22096e+02 -1.44639e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62463e+04 -8.83924e+04 6.56236e+05 3.01062e+02 3.82282e+02 Constr. rmsd 3.11869e-06 DD step 19500999 vol min/aver 0.336 load imb.: force 9.8% pme mesh/force 1.098 Step Time 19501000 39002.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47145e+03 2.41165e+04 1.80632e+04 1.83022e+02 3.51826e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61846e+04 -1.89889e+03 -2.60230e+05 6.34918e+02 -1.44957e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48872e+04 -9.00694e+04 6.56364e+05 2.93788e+02 2.65780e+02 Constr. rmsd 2.99003e-06 DD step 19501999 vol min/aver 0.343 load imb.: force 9.4% pme mesh/force 1.127 Step Time 19502000 39004.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50263e+03 2.43205e+04 1.81905e+04 2.01716e+02 3.52836e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58824e+04 -2.54387e+03 -2.58804e+05 6.27568e+02 -1.44094e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52698e+04 -8.88245e+04 6.56259e+05 2.95836e+02 4.23880e+02 Constr. rmsd 2.97024e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19502999 vol min/aver 0.331! load imb.: force 11.6% pme mesh/force 1.067 Step Time 19503000 39006.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49517e+03 2.44645e+04 1.80413e+04 1.97968e+02 3.32718e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57381e+04 -2.79129e+03 -2.58229e+05 6.47511e+02 -1.44109e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51029e+04 -8.90061e+04 6.56304e+05 2.94942e+02 -3.01693e+02 Constr. rmsd 3.03492e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19503999 vol min/aver 0.348! load imb.: force 12.6% pme mesh/force 1.041 Step Time 19504000 39008.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37907e+03 2.47664e+04 1.80417e+04 1.69117e+02 3.45587e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58961e+04 -2.46259e+03 -2.58195e+05 6.67107e+02 -1.43282e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58796e+04 -8.74029e+04 6.56554e+05 2.99100e+02 5.23841e+02 Constr. rmsd 3.05293e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19504999 vol min/aver 0.353! load imb.: force 8.0% pme mesh/force 1.065 Step Time 19505000 39010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54922e+03 2.46377e+04 1.79650e+04 1.94931e+02 3.43123e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60847e+04 -2.56262e+03 -2.58574e+05 6.29568e+02 -1.43644e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54230e+04 -8.82208e+04 6.56406e+05 2.96656e+02 -2.34270e+02 Constr. rmsd 3.06470e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19505999 vol min/aver 0.366! load imb.: force 12.2% pme mesh/force 1.078 Step Time 19506000 39012.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56711e+03 2.41045e+04 1.79526e+04 1.62439e+02 3.43725e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61610e+04 -2.34675e+03 -2.59312e+05 6.33768e+02 -1.44640e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51598e+04 -8.94799e+04 6.56391e+05 2.95247e+02 -1.68330e+02 Constr. rmsd 2.94630e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19506999 vol min/aver 0.344! load imb.: force 10.4% pme mesh/force 1.086 Step Time 19507000 39014.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57550e+03 2.42975e+04 1.78720e+04 1.82676e+02 3.54337e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58789e+04 -2.04268e+03 -2.58808e+05 5.87735e+02 -1.43913e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51837e+04 -8.87290e+04 6.56336e+05 2.95375e+02 7.77043e+01 Constr. rmsd 2.94173e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19507999 vol min/aver 0.346! load imb.: force 9.9% pme mesh/force 1.101 Step Time 19508000 39016.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51807e+03 2.45538e+04 1.78708e+04 1.93653e+02 3.40832e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61456e+04 -1.94001e+03 -2.58438e+05 6.41562e+02 -1.43046e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52206e+04 -8.78254e+04 6.56279e+05 2.95572e+02 -1.88589e+02 Constr. rmsd 2.92564e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19508999 vol min/aver 0.337! load imb.: force 11.7% pme mesh/force 1.098 Step Time 19509000 39018.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48287e+03 2.44015e+04 1.80651e+04 1.99918e+02 3.52850e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57156e+04 -2.22061e+03 -2.58208e+05 6.52161e+02 -1.43382e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58057e+04 -8.75767e+04 6.56421e+05 2.98704e+02 -4.68206e+01 Constr. rmsd 3.01903e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19509999 vol min/aver 0.306! load imb.: force 13.9% pme mesh/force 1.094 Step Time 19510000 39020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42672e+03 2.43400e+04 1.78650e+04 1.76954e+02 3.43019e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59208e+04 -2.70513e+03 -2.58352e+05 6.48854e+02 -1.44248e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51789e+04 -8.90694e+04 6.56592e+05 2.95349e+02 1.04544e+02 Constr. rmsd 2.95125e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19510999 vol min/aver 0.347! load imb.: force 11.2% pme mesh/force 1.072 Step Time 19511000 39022.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47006e+03 2.43961e+04 1.80012e+04 1.67558e+02 3.52260e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60746e+04 -2.35857e+03 -2.58630e+05 6.01311e+02 -1.43756e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50409e+04 -8.87146e+04 6.56541e+05 2.94611e+02 -1.07223e+02 Constr. rmsd 2.97029e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19511999 vol min/aver 0.312! load imb.: force 12.1% pme mesh/force 1.068 Step Time 19512000 39024.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48530e+03 2.39611e+04 1.80190e+04 2.14567e+02 3.30458e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61116e+04 -1.53189e+03 -2.59975e+05 6.32489e+02 -1.44779e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56285e+04 -8.91502e+04 6.56521e+05 2.97756e+02 -2.80527e+02 Constr. rmsd 2.99536e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19512999 vol min/aver 0.310! load imb.: force 15.9% pme mesh/force 1.074 Step Time 19513000 39026.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31729e+03 2.44070e+04 1.78531e+04 1.80778e+02 3.43129e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62515e+04 -2.77464e+03 -2.58535e+05 6.09177e+02 -1.44260e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57329e+04 -8.85268e+04 6.56627e+05 2.98315e+02 -1.48992e+02 Constr. rmsd 3.00853e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19513999 vol min/aver 0.306! load imb.: force 11.1% pme mesh/force 1.075 Step Time 19514000 39028.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34247e+03 2.42375e+04 1.78990e+04 1.91017e+02 3.53127e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63037e+04 -1.83513e+03 -2.59601e+05 6.81536e+02 -1.44250e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52390e+04 -8.90105e+04 6.56644e+05 2.95671e+02 3.07999e+02 Constr. rmsd 3.09263e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19514999 vol min/aver 0.303! load imb.: force 9.9% pme mesh/force 1.068 Step Time 19515000 39030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60422e+03 2.44654e+04 1.80088e+04 1.96702e+02 3.43659e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58952e+04 -1.88636e+03 -2.59177e+05 6.44507e+02 -1.43812e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55151e+04 -8.82965e+04 6.56703e+05 2.97149e+02 3.81942e+02 Constr. rmsd 3.04236e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19515999 vol min/aver 0.309! load imb.: force 14.8% pme mesh/force 1.056 Step Time 19516000 39032.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51588e+03 2.38755e+04 1.79867e+04 1.82136e+02 3.44710e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61068e+04 -2.89210e+03 -2.58364e+05 6.11804e+02 -1.44530e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62173e+04 -8.83128e+04 6.56799e+05 3.00907e+02 -8.72642e+02 Constr. rmsd 2.98834e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19516999 vol min/aver 0.313! load imb.: force 12.6% pme mesh/force 1.110 Step Time 19517000 39034.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43243e+03 2.43722e+04 1.79723e+04 1.61454e+02 3.36304e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57512e+04 -2.62544e+03 -2.58258e+05 6.64968e+02 -1.44165e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56249e+04 -8.85404e+04 6.56718e+05 2.97736e+02 -5.93517e+02 Constr. rmsd 3.02035e-06 DD step 19517999 vol min/aver 0.314 load imb.: force 8.7% pme mesh/force 1.078 Step Time 19518000 39036.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54873e+03 2.40588e+04 1.80493e+04 1.65400e+02 3.45951e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61102e+04 -2.13995e+03 -2.59383e+05 6.49611e+02 -1.44481e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48605e+04 -8.96210e+04 6.56860e+05 2.93645e+02 2.43574e+02 Constr. rmsd 2.97236e-06 DD step 19518999 vol min/aver 0.310 load imb.: force 10.3% pme mesh/force 1.077 Step Time 19519000 39038.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62137e+03 2.40637e+04 1.79222e+04 1.55136e+02 3.40955e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60048e+04 -2.07385e+03 -2.59409e+05 6.51814e+02 -1.44654e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54593e+04 -8.91945e+04 6.56918e+05 2.96850e+02 7.90638e+01 Constr. rmsd 3.00612e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19519999 vol min/aver 0.317! load imb.: force 9.1% pme mesh/force 1.070 Step Time 19520000 39040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48793e+03 2.43029e+04 1.78216e+04 2.16620e+02 3.47250e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61589e+04 -2.46636e+03 -2.59361e+05 6.49945e+02 -1.44717e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48305e+04 -8.98866e+04 6.56983e+05 2.93484e+02 -3.43667e+02 Constr. rmsd 3.00251e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19520999 vol min/aver 0.308! load imb.: force 11.7% pme mesh/force 1.062 Step Time 19521000 39042.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44671e+03 2.44565e+04 1.79441e+04 2.17308e+02 3.36510e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58194e+04 -2.43553e+03 -2.58838e+05 6.10805e+02 -1.44413e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53124e+04 -8.91009e+04 6.56958e+05 2.96064e+02 -1.84680e+02 Constr. rmsd 2.98857e-06 DD step 19521999 vol min/aver 0.323 load imb.: force 11.6% pme mesh/force 1.098 Step Time 19522000 39044.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50006e+03 2.43874e+04 1.79258e+04 1.66005e+02 3.47555e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58266e+04 -2.59227e+03 -2.58446e+05 6.41537e+02 -1.44116e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54652e+04 -8.86504e+04 6.56963e+05 2.96882e+02 -4.16100e+02 Constr. rmsd 3.05801e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19522999 vol min/aver 0.301! load imb.: force 10.1% pme mesh/force 1.074 Step Time 19523000 39046.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62963e+03 2.40415e+04 1.80983e+04 2.01670e+02 3.50657e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60114e+04 -2.24600e+03 -2.58384e+05 6.33631e+02 -1.43507e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57319e+04 -8.77751e+04 6.56841e+05 2.98309e+02 -1.05110e+02 Constr. rmsd 2.95718e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19523999 vol min/aver 0.305! load imb.: force 7.7% pme mesh/force 1.115 Step Time 19524000 39048.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38497e+03 2.45825e+04 1.81290e+04 1.61776e+02 3.50649e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60325e+04 -2.00930e+03 -2.58518e+05 6.38522e+02 -1.43092e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48663e+04 -8.82253e+04 6.57097e+05 2.93676e+02 3.43370e+02 Constr. rmsd 2.99196e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19524999 vol min/aver 0.330! load imb.: force 11.2% pme mesh/force 1.080 Step Time 19525000 39050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57760e+03 2.46533e+04 1.79887e+04 1.74409e+02 3.45049e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59842e+04 -2.49870e+03 -2.58481e+05 6.40248e+02 -1.43511e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58169e+04 -8.76941e+04 6.57103e+05 2.98764e+02 -6.68478e+01 Constr. rmsd 3.00443e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19525999 vol min/aver 0.348! load imb.: force 13.1% pme mesh/force 1.085 Step Time 19526000 39052.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50641e+03 2.48431e+04 1.79303e+04 1.87525e+02 3.33448e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58982e+04 -2.66714e+03 -2.57707e+05 6.40492e+02 -1.43034e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55519e+04 -8.74818e+04 6.57249e+05 2.97346e+02 1.21729e+01 Constr. rmsd 3.04007e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19526999 vol min/aver 0.359! load imb.: force 9.2% pme mesh/force 1.071 Step Time 19527000 39054.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45949e+03 2.43915e+04 1.79995e+04 1.64877e+02 3.43963e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55818e+04 -2.96682e+03 -2.57405e+05 6.45016e+02 -1.43690e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60971e+04 -8.75925e+04 6.57161e+05 3.00264e+02 -4.59068e+02 Constr. rmsd 3.17795e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19527999 vol min/aver 0.359! load imb.: force 11.8% pme mesh/force 1.127 Step Time 19528000 39056.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59037e+03 2.42119e+04 1.81176e+04 2.24708e+02 3.32097e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56063e+04 -2.25832e+03 -2.58399e+05 6.32388e+02 -1.43953e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55038e+04 -8.84494e+04 6.57211e+05 2.97088e+02 -4.74769e+02 Constr. rmsd 2.92220e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19528999 vol min/aver 0.321! load imb.: force 9.3% pme mesh/force 1.121 Step Time 19529000 39058.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63689e+03 2.41916e+04 1.82535e+04 1.86108e+02 3.37597e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55423e+04 -2.73004e+03 -2.58541e+05 6.37125e+02 -1.44447e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53712e+04 -8.90763e+04 6.57232e+05 2.96378e+02 -4.94564e+02 Constr. rmsd 3.01728e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19529999 vol min/aver 0.328! load imb.: force 17.7% pme mesh/force 1.091 Step Time 19530000 39060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53649e+03 2.46129e+04 1.83239e+04 1.84277e+02 3.41083e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56170e+04 -2.65624e+03 -2.57848e+05 6.17615e+02 -1.43202e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49024e+04 -8.82991e+04 6.57387e+05 2.93869e+02 -3.30729e+02 Constr. rmsd 3.07415e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19530999 vol min/aver 0.334! load imb.: force 11.7% pme mesh/force 1.090 Step Time 19531000 39062.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42943e+03 2.41142e+04 1.81241e+04 1.51049e+02 3.45016e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56242e+04 -2.10550e+03 -2.58672e+05 6.48214e+02 -1.44236e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56299e+04 -8.86063e+04 6.57375e+05 2.97763e+02 1.85335e+02 Constr. rmsd 3.01040e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19531999 vol min/aver 0.315! load imb.: force 13.0% pme mesh/force 1.079 Step Time 19532000 39064.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52958e+03 2.44222e+04 1.81059e+04 1.69064e+02 3.42548e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55768e+04 -1.97906e+03 -2.58609e+05 6.30573e+02 -1.43728e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50566e+04 -8.86719e+04 6.57466e+05 2.94694e+02 1.53511e+02 Constr. rmsd 2.99204e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19532999 vol min/aver 0.325! load imb.: force 13.4% pme mesh/force 1.070 Step Time 19533000 39066.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49044e+03 2.39491e+04 1.80941e+04 2.02647e+02 3.46925e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58561e+04 -2.69699e+03 -2.58506e+05 6.16916e+02 -1.44524e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63019e+04 -8.82220e+04 6.57585e+05 3.01360e+02 -2.64479e+02 Constr. rmsd 3.11331e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19533999 vol min/aver 0.348! load imb.: force 11.9% pme mesh/force 1.076 Step Time 19534000 39068.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45270e+03 2.43867e+04 1.81233e+04 1.98120e+02 3.46114e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58535e+04 -2.57492e+03 -2.58725e+05 5.87587e+02 -1.44237e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58057e+04 -8.84314e+04 6.57468e+05 2.98704e+02 2.34315e+02 Constr. rmsd 3.04676e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19534999 vol min/aver 0.347! load imb.: force 9.3% pme mesh/force 1.093 Step Time 19535000 39070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67858e+03 2.46181e+04 1.80226e+04 1.77861e+02 3.56921e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57446e+04 -2.16035e+03 -2.58263e+05 5.91553e+02 -1.43021e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51714e+04 -8.78492e+04 6.57583e+05 2.95309e+02 3.00156e+02 Constr. rmsd 2.98089e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19535999 vol min/aver 0.346! load imb.: force 9.4% pme mesh/force 1.103 Step Time 19536000 39072.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41194e+03 2.40389e+04 1.81315e+04 2.15692e+02 3.48002e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55887e+04 -2.01062e+03 -2.59034e+05 6.08337e+02 -1.44569e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49167e+04 -8.96528e+04 6.57624e+05 2.93946e+02 4.42683e+02 Constr. rmsd 2.88471e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19536999 vol min/aver 0.357! load imb.: force 9.6% pme mesh/force 1.132 Step Time 19537000 39074.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31278e+03 2.46447e+04 1.79661e+04 2.00226e+02 3.50059e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55195e+04 -1.98939e+03 -2.58902e+05 6.21741e+02 -1.44126e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52821e+04 -8.88437e+04 6.57681e+05 2.95902e+02 3.86631e+02 Constr. rmsd 2.94658e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19537999 vol min/aver 0.353! load imb.: force 9.6% pme mesh/force 1.124 Step Time 19538000 39076.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52677e+03 2.44440e+04 1.79351e+04 1.70776e+02 3.39081e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54968e+04 -2.62982e+03 -2.58213e+05 6.28155e+02 -1.44250e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43683e+04 -8.98820e+04 6.57797e+05 2.91010e+02 -4.73788e+02 Constr. rmsd 2.88917e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19538999 vol min/aver 0.359! load imb.: force 11.0% pme mesh/force 1.104 Step Time 19539000 39078.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60926e+03 2.44550e+04 1.80412e+04 1.85167e+02 3.24123e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55708e+04 -2.39933e+03 -2.58768e+05 6.67647e+02 -1.44397e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46962e+04 -8.97004e+04 6.57807e+05 2.92766e+02 -8.13931e+02 Constr. rmsd 3.04378e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19539999 vol min/aver 0.340! load imb.: force 9.1% pme mesh/force 1.077 Step Time 19540000 39080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.20828e+03 2.43469e+04 1.80980e+04 1.59517e+02 3.42934e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54743e+04 -2.44016e+03 -2.58703e+05 5.95104e+02 -1.44832e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47699e+04 -9.00621e+04 6.57833e+05 2.93160e+02 -2.49947e+02 Constr. rmsd 2.92364e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19540999 vol min/aver 0.330! load imb.: force 10.9% pme mesh/force 1.060 Step Time 19541000 39082.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58597e+03 2.42891e+04 1.82200e+04 1.94670e+02 3.57474e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56111e+04 -1.97990e+03 -2.59102e+05 5.89852e+02 -1.44016e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49820e+04 -8.90340e+04 6.57841e+05 2.94295e+02 3.68022e+02 Constr. rmsd 3.02424e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19541999 vol min/aver 0.339! load imb.: force 10.4% pme mesh/force 1.091 Step Time 19542000 39084.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64300e+03 2.42342e+04 1.79489e+04 1.77878e+02 3.40889e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57790e+04 -3.19170e+03 -2.58346e+05 6.03900e+02 -1.44742e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52597e+04 -8.94822e+04 6.57847e+05 2.95782e+02 -6.27115e+02 Constr. rmsd 3.03203e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19542999 vol min/aver 0.355! load imb.: force 10.0% pme mesh/force 1.070 Step Time 19543000 39086.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36823e+03 2.42158e+04 1.81343e+04 1.92340e+02 3.50411e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55838e+04 -2.54534e+03 -2.58183e+05 6.21218e+02 -1.44108e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48095e+04 -8.92990e+04 6.57904e+05 2.93372e+02 4.57855e+01 Constr. rmsd 2.88838e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19543999 vol min/aver 0.346! load imb.: force 11.9% pme mesh/force 1.092 Step Time 19544000 39088.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67816e+03 2.45213e+04 1.79313e+04 1.70694e+02 3.41426e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56449e+04 -1.62375e+03 -2.59364e+05 6.34507e+02 -1.43992e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53820e+04 -8.86103e+04 6.58081e+05 2.96436e+02 -5.13213e+01 Constr. rmsd 2.98109e-06 DD step 19544999 vol min/aver 0.352 load imb.: force 13.1% pme mesh/force 1.063 Step Time 19545000 39090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44288e+03 2.43668e+04 1.79320e+04 1.66060e+02 3.41095e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57386e+04 -3.26825e+03 -2.57800e+05 5.90233e+02 -1.44421e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52248e+04 -8.91961e+04 6.58088e+05 2.95595e+02 2.14648e+02 Constr. rmsd 3.07658e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19545999 vol min/aver 0.364! load imb.: force 10.4% pme mesh/force 1.113 Step Time 19546000 39092.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61152e+03 2.39630e+04 1.80132e+04 1.46314e+02 3.35370e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58345e+04 -2.39810e+03 -2.59005e+05 6.31817e+02 -1.44849e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50291e+04 -8.98204e+04 6.58210e+05 2.94547e+02 -3.62594e+01 Constr. rmsd 2.87324e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19546999 vol min/aver 0.372! load imb.: force 9.9% pme mesh/force 1.058 Step Time 19547000 39094.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56633e+03 2.42323e+04 1.80715e+04 1.78990e+02 3.47835e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57006e+04 -1.61734e+03 -2.59806e+05 5.99069e+02 -1.44596e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48863e+04 -8.97099e+04 6.58256e+05 2.93783e+02 8.18701e+02 Constr. rmsd 2.95000e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19547999 vol min/aver 0.350! load imb.: force 10.6% pme mesh/force 1.099 Step Time 19548000 39096.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40305e+03 2.41206e+04 1.80944e+04 1.78231e+02 3.36873e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55844e+04 -2.59012e+03 -2.58354e+05 6.14042e+02 -1.44581e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55275e+04 -8.90533e+04 6.58278e+05 2.97215e+02 3.82575e+02 Constr. rmsd 3.05889e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19548999 vol min/aver 0.359! load imb.: force 10.2% pme mesh/force 1.071 Step Time 19549000 39098.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49168e+03 2.44578e+04 1.79975e+04 1.70349e+02 3.40000e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57565e+04 -2.78215e+03 -2.58454e+05 6.38970e+02 -1.44323e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42485e+04 -9.00745e+04 6.58410e+05 2.90369e+02 -3.73585e+02 Constr. rmsd 3.09434e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19549999 vol min/aver 0.363! load imb.: force 11.4% pme mesh/force 1.141 Step Time 19550000 39100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21249e+03 2.41739e+04 1.82079e+04 2.02505e+02 3.36182e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56131e+04 -1.91112e+03 -2.60108e+05 6.24077e+02 -1.45623e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58249e+04 -8.97986e+04 6.58307e+05 2.98807e+02 1.32373e+02 Constr. rmsd 2.98785e-06 DD step 19550999 vol min/aver 0.349 load imb.: force 7.9% pme mesh/force 1.080 Step Time 19551000 39102.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58063e+03 2.43588e+04 1.80524e+04 2.00490e+02 3.39877e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58419e+04 -2.87637e+03 -2.57861e+05 6.20736e+02 -1.43683e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56055e+04 -8.80776e+04 6.58339e+05 2.97633e+02 -1.17633e+02 Constr. rmsd 3.02606e-06 DD step 19551999 vol min/aver 0.345 load imb.: force 8.4% pme mesh/force 1.084 Step Time 19552000 39104.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41378e+03 2.45021e+04 1.81043e+04 1.81550e+02 3.43449e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56727e+04 -2.05683e+03 -2.58999e+05 6.15345e+02 -1.44131e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52289e+04 -8.89026e+04 6.58392e+05 2.95617e+02 -1.66965e+02 Constr. rmsd 3.02366e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19552999 vol min/aver 0.324! load imb.: force 10.2% pme mesh/force 1.077 Step Time 19553000 39106.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31472e+03 2.48338e+04 1.80339e+04 1.78940e+02 3.43788e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57009e+04 -2.76206e+03 -2.58310e+05 6.21657e+02 -1.43950e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53407e+04 -8.86093e+04 6.58407e+05 2.96215e+02 2.23250e+00 Constr. rmsd 2.82447e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19553999 vol min/aver 0.330! load imb.: force 8.7% pme mesh/force 1.040 Step Time 19554000 39108.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32308e+03 2.46359e+04 1.79899e+04 1.77418e+02 3.45264e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56286e+04 -2.12082e+03 -2.58568e+05 6.06120e+02 -1.43876e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56683e+04 -8.82074e+04 6.58313e+05 2.97969e+02 6.90663e+02 Constr. rmsd 3.12745e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19554999 vol min/aver 0.324! load imb.: force 8.3% pme mesh/force 1.060 Step Time 19555000 39110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50827e+03 2.47399e+04 1.81694e+04 1.32513e+02 3.45860e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54751e+04 -2.20351e+03 -2.58351e+05 6.32247e+02 -1.43438e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50135e+04 -8.84246e+04 6.58273e+05 2.94464e+02 -6.71068e+01 Constr. rmsd 2.95905e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19555999 vol min/aver 0.329! load imb.: force 8.4% pme mesh/force 1.074 Step Time 19556000 39112.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53312e+03 2.46661e+04 1.79772e+04 2.28269e+02 3.47761e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55491e+04 -1.97020e+03 -2.58822e+05 6.47577e+02 -1.43714e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52745e+04 -8.84393e+04 6.58273e+05 2.95861e+02 -1.14323e+02 Constr. rmsd 2.91956e-06 DD step 19556999 vol min/aver 0.345 load imb.: force 11.7% pme mesh/force 1.074 Step Time 19557000 39114.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44628e+03 2.47850e+04 1.80559e+04 1.72490e+02 3.48398e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58836e+04 -2.41160e+03 -2.58171e+05 6.25150e+02 -1.43130e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53475e+04 -8.77824e+04 6.58478e+05 2.96251e+02 -9.06875e+01 Constr. rmsd 3.02849e-06 DD step 19557999 vol min/aver 0.301 load imb.: force 11.3% pme mesh/force 1.093 Step Time 19558000 39116.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72759e+03 2.44296e+04 1.82370e+04 1.61207e+02 3.47791e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56243e+04 -2.21001e+03 -2.58298e+05 6.58454e+02 -1.43192e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54006e+04 -8.77913e+04 6.58650e+05 2.96536e+02 9.90215e+01 Constr. rmsd 3.06733e-06 DD step 19558999 vol min/aver 0.325 load imb.: force 10.5% pme mesh/force 1.102 Step Time 19559000 39118.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67885e+03 2.40289e+04 1.81259e+04 2.03317e+02 3.60228e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58872e+04 -2.15041e+03 -2.58741e+05 6.48230e+02 -1.43717e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58117e+04 -8.79051e+04 6.58443e+05 2.98737e+02 3.20737e+02 Constr. rmsd 3.03307e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19559999 vol min/aver 0.353! load imb.: force 10.6% pme mesh/force 1.095 Step Time 19560000 39120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46133e+03 2.41822e+04 1.80780e+04 1.94427e+02 3.41250e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56504e+04 -2.64315e+03 -2.57647e+05 6.54588e+02 -1.43657e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48403e+04 -8.88169e+04 6.58553e+05 2.93537e+02 4.45177e+01 Constr. rmsd 3.11503e-06 DD step 19560999 vol min/aver 0.329 load imb.: force 11.9% pme mesh/force 1.075 Step Time 19561000 39122.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60777e+03 2.45966e+04 1.80815e+04 1.94022e+02 3.57072e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58085e+04 -2.07650e+03 -2.58901e+05 5.94170e+02 -1.43524e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57234e+04 -8.78009e+04 6.58625e+05 2.98263e+02 7.62296e+01 Constr. rmsd 3.00431e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19561999 vol min/aver 0.346! load imb.: force 11.7% pme mesh/force 1.114 Step Time 19562000 39124.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49037e+03 2.45785e+04 1.79923e+04 1.86894e+02 3.51708e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57642e+04 -2.09536e+03 -2.58296e+05 6.15613e+02 -1.43246e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52263e+04 -8.80199e+04 6.58498e+05 2.95603e+02 4.64152e+02 Constr. rmsd 2.93389e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19562999 vol min/aver 0.334! load imb.: force 10.1% pme mesh/force 1.117 Step Time 19563000 39126.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48690e+03 2.43840e+04 1.80456e+04 1.80232e+02 3.58401e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57516e+04 -2.42550e+03 -2.57759e+05 6.08596e+02 -1.43143e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58358e+04 -8.73074e+04 6.58513e+05 2.98865e+02 1.25138e+02 Constr. rmsd 3.00869e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19563999 vol min/aver 0.348! load imb.: force 11.1% pme mesh/force 1.098 Step Time 19564000 39128.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46116e+03 2.43442e+04 1.80552e+04 1.77611e+02 3.46983e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57495e+04 -2.53948e+03 -2.57736e+05 6.07005e+02 -1.43411e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50074e+04 -8.84038e+04 6.58552e+05 2.94431e+02 3.73073e+01 Constr. rmsd 3.01392e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19564999 vol min/aver 0.348! load imb.: force 9.5% pme mesh/force 1.085 Step Time 19565000 39130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44023e+03 2.38105e+04 1.80592e+04 1.62553e+02 3.47806e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57489e+04 -2.01830e+03 -2.58913e+05 5.87704e+02 -1.44644e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51914e+04 -8.94528e+04 6.58700e+05 2.95416e+02 -1.53800e+01 Constr. rmsd 3.04589e-06 DD step 19565999 vol min/aver 0.334 load imb.: force 11.0% pme mesh/force 1.095 Step Time 19566000 39132.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44225e+03 2.44321e+04 1.80036e+04 1.76963e+02 3.42514e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56176e+04 -2.04770e+03 -2.58338e+05 6.35818e+02 -1.43652e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52860e+04 -8.83659e+04 6.58568e+05 2.95923e+02 -1.88483e+02 Constr. rmsd 3.03921e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19566999 vol min/aver 0.324! load imb.: force 12.3% pme mesh/force 1.107 Step Time 19567000 39134.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53725e+03 2.44366e+04 1.81026e+04 1.73421e+02 3.37909e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58855e+04 -1.75342e+03 -2.58149e+05 6.51143e+02 -1.42737e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56435e+04 -8.70931e+04 6.58524e+05 2.97836e+02 -2.16498e+02 Constr. rmsd 2.95368e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19567999 vol min/aver 0.325! load imb.: force 11.5% pme mesh/force 1.129 Step Time 19568000 39136.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48778e+03 2.44668e+04 1.81634e+04 2.09496e+02 3.40777e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58086e+04 -2.11413e+03 -2.58660e+05 6.14405e+02 -1.43616e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53699e+04 -8.82459e+04 6.58511e+05 2.96372e+02 -3.23136e+02 Constr. rmsd 2.98807e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19568999 vol min/aver 0.346! load imb.: force 9.8% pme mesh/force 1.105 Step Time 19569000 39138.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46529e+03 2.45905e+04 1.80592e+04 1.81398e+02 3.45328e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57040e+04 -2.15063e+03 -2.58279e+05 6.74576e+02 -1.43302e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57235e+04 -8.75780e+04 6.58536e+05 2.98264e+02 1.32336e+02 Constr. rmsd 2.96608e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19569999 vol min/aver 0.355! load imb.: force 8.2% pme mesh/force 1.124 Step Time 19570000 39140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40322e+03 2.47561e+04 1.79586e+04 1.67741e+02 3.49564e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57194e+04 -2.46883e+03 -2.57938e+05 6.24188e+02 -1.43282e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50887e+04 -8.81935e+04 6.58604e+05 2.94866e+02 -3.55927e+02 Constr. rmsd 3.10142e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19570999 vol min/aver 0.331! load imb.: force 9.9% pme mesh/force 1.062 Step Time 19571000 39142.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46640e+03 2.46579e+04 1.79851e+04 1.38673e+02 3.39509e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58845e+04 -2.91101e+03 -2.57678e+05 6.50390e+02 -1.43411e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55483e+04 -8.78630e+04 6.58650e+05 2.97326e+02 -4.35361e+02 Constr. rmsd 2.98109e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19571999 vol min/aver 0.353! load imb.: force 9.7% pme mesh/force 1.102 Step Time 19572000 39144.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57409e+03 2.41861e+04 1.80452e+04 1.88848e+02 3.46359e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58986e+04 -2.78046e+03 -2.57568e+05 6.44166e+02 -1.43347e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57818e+04 -8.75657e+04 6.58850e+05 2.98576e+02 -2.63794e+02 Constr. rmsd 3.02889e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19572999 vol min/aver 0.361! load imb.: force 11.9% pme mesh/force 1.110 Step Time 19573000 39146.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49477e+03 2.44234e+04 1.80791e+04 1.88731e+02 3.38538e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57932e+04 -1.98485e+03 -2.58808e+05 6.03279e+02 -1.43825e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50526e+04 -8.87729e+04 6.59047e+05 2.94673e+02 4.62608e+00 Constr. rmsd 3.19841e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19573999 vol min/aver 0.354! load imb.: force 10.1% pme mesh/force 1.103 Step Time 19574000 39148.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62618e+03 2.43139e+04 1.81420e+04 1.65864e+02 3.51130e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58481e+04 -2.42308e+03 -2.58841e+05 6.45847e+02 -1.44010e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57415e+04 -8.82689e+04 6.59250e+05 2.98361e+02 1.33574e+02 Constr. rmsd 2.94315e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19574999 vol min/aver 0.344! load imb.: force 8.8% pme mesh/force 1.135 Step Time 19575000 39150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.74464e+03 2.37024e+04 1.82104e+04 2.27815e+02 3.39466e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57756e+04 -2.36664e+03 -2.59255e+05 6.03409e+02 -1.44963e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51154e+04 -8.98477e+04 6.59182e+05 2.95009e+02 -3.45606e+02 Constr. rmsd 2.97425e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19575999 vol min/aver 0.338! load imb.: force 12.0% pme mesh/force 1.054 Step Time 19576000 39152.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51835e+03 2.40578e+04 1.81239e+04 1.85663e+02 3.43013e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57428e+04 -2.50154e+03 -2.59326e+05 6.07884e+02 -1.45161e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46526e+04 -9.05081e+04 6.59320e+05 2.92532e+02 -2.40398e+01 Constr. rmsd 2.95458e-06 DD step 19576999 vol min/aver 0.330 load imb.: force 10.2% pme mesh/force 1.088 Step Time 19577000 39154.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49404e+03 2.40210e+04 1.79812e+04 1.99446e+02 3.42452e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56925e+04 -2.58865e+03 -2.59059e+05 6.26320e+02 -1.45209e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52554e+04 -8.99535e+04 6.59342e+05 2.95759e+02 -2.44146e+01 Constr. rmsd 3.00825e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19577999 vol min/aver 0.338! load imb.: force 12.3% pme mesh/force 1.066 Step Time 19578000 39156.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48174e+03 2.41029e+04 1.78252e+04 1.80525e+02 3.39488e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57821e+04 -2.06196e+03 -2.59832e+05 5.96914e+02 -1.45530e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52777e+04 -9.02523e+04 6.59370e+05 2.95878e+02 -4.17083e+02 Constr. rmsd 3.00851e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19578999 vol min/aver 0.334! load imb.: force 8.7% pme mesh/force 1.070 Step Time 19579000 39158.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37112e+03 2.39221e+04 1.80089e+04 1.69652e+02 3.47482e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58989e+04 -2.30816e+03 -2.59160e+05 6.34743e+02 -1.44988e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49831e+04 -9.00047e+04 6.59355e+05 2.94301e+02 7.61448e+01 Constr. rmsd 3.03352e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19579999 vol min/aver 0.368! load imb.: force 9.0% pme mesh/force 1.086 Step Time 19580000 39160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.73679e+03 2.48181e+04 1.80509e+04 1.95362e+02 3.43628e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56834e+04 -2.03917e+03 -2.58310e+05 6.41775e+02 -1.42786e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56335e+04 -8.71527e+04 6.59441e+05 2.97782e+02 1.82554e+02 Constr. rmsd 2.99180e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19580999 vol min/aver 0.359! load imb.: force 8.4% pme mesh/force 1.073 Step Time 19581000 39162.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54739e+03 2.44941e+04 1.79464e+04 1.39565e+02 3.44135e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58146e+04 -2.50863e+03 -2.58734e+05 5.99100e+02 -1.44260e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55206e+04 -8.87395e+04 6.59453e+05 2.97178e+02 2.31702e+02 Constr. rmsd 3.02205e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19581999 vol min/aver 0.355! load imb.: force 9.9% pme mesh/force 1.062 Step Time 19582000 39164.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61616e+03 2.45726e+04 1.79467e+04 1.95487e+02 3.40464e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57703e+04 -2.21720e+03 -2.58446e+05 6.03391e+02 -1.43554e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58790e+04 -8.76753e+04 6.59471e+05 2.99096e+02 4.96402e+01 Constr. rmsd 3.05640e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19582999 vol min/aver 0.348! load imb.: force 9.0% pme mesh/force 1.070 Step Time 19583000 39166.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72179e+03 2.42914e+04 1.80236e+04 2.02311e+02 3.41638e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61028e+04 -3.13247e+03 -2.57616e+05 6.36231e+02 -1.43354e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57169e+04 -8.76368e+04 6.59380e+05 2.98229e+02 -1.39977e+02 Constr. rmsd 3.08529e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19583999 vol min/aver 0.355! load imb.: force 10.5% pme mesh/force 1.075 Step Time 19584000 39168.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44632e+03 2.41879e+04 1.79611e+04 1.97056e+02 3.48127e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58486e+04 -2.59271e+03 -2.58493e+05 6.16910e+02 -1.44347e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58997e+04 -8.84472e+04 6.59296e+05 2.99207e+02 2.95526e+01 Constr. rmsd 3.17216e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19584999 vol min/aver 0.351! load imb.: force 11.4% pme mesh/force 1.099 Step Time 19585000 39170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58925e+03 2.45977e+04 1.78821e+04 1.77010e+02 3.40734e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60104e+04 -2.10650e+03 -2.59043e+05 6.18596e+02 -1.43867e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55151e+04 -8.83518e+04 6.59405e+05 2.97149e+02 -1.72312e+02 Constr. rmsd 3.10138e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19585999 vol min/aver 0.352! load imb.: force 17.3% pme mesh/force 1.015 Step Time 19586000 39172.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48930e+03 2.42389e+04 1.78501e+04 1.79847e+02 3.41385e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62140e+04 -1.74989e+03 -2.59021e+05 6.52930e+02 -1.43732e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56650e+04 -8.80665e+04 6.59521e+05 2.97951e+02 -1.42484e+02 Constr. rmsd 3.19057e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19586999 vol min/aver 0.357! load imb.: force 11.7% pme mesh/force 1.102 Step Time 19587000 39174.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57278e+03 2.43763e+04 1.80189e+04 1.88027e+02 3.46599e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59366e+04 -2.27450e+03 -2.58299e+05 6.45635e+02 -1.43369e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51000e+04 -8.82690e+04 6.59486e+05 2.94927e+02 -6.18545e+01 Constr. rmsd 3.00425e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19587999 vol min/aver 0.353! load imb.: force 8.9% pme mesh/force 1.075 Step Time 19588000 39176.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51459e+03 2.39079e+04 1.79725e+04 1.70373e+02 3.37047e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58031e+04 -1.93930e+03 -2.59587e+05 6.21169e+02 -1.45166e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53311e+04 -8.98352e+04 6.59542e+05 2.96164e+02 1.60301e+02 Constr. rmsd 3.00319e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19588999 vol min/aver 0.359! load imb.: force 10.3% pme mesh/force 1.045 Step Time 19589000 39178.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54193e+03 2.44463e+04 1.79274e+04 2.11304e+02 3.36741e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59612e+04 -1.94410e+03 -2.59438e+05 6.08418e+02 -1.44318e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47622e+04 -8.95559e+04 6.59574e+05 2.93119e+02 2.68784e+02 Constr. rmsd 3.06200e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19589999 vol min/aver 0.361! load imb.: force 9.2% pme mesh/force 1.122 Step Time 19590000 39180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54616e+03 2.41414e+04 1.79061e+04 1.79383e+02 3.49986e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60624e+04 -1.69133e+03 -2.59429e+05 6.57303e+02 -1.44128e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53785e+04 -8.87493e+04 6.59660e+05 2.96418e+02 -1.57700e+02 Constr. rmsd 3.12077e-06 DD step 19590999 vol min/aver 0.351 load imb.: force 9.4% pme mesh/force 1.104 Step Time 19591000 39182.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52236e+03 2.45886e+04 1.78716e+04 1.53649e+02 3.37079e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59873e+04 -1.88189e+03 -2.59644e+05 6.50334e+02 -1.44381e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48817e+04 -8.94991e+04 6.59667e+05 2.93759e+02 -1.76883e+02 Constr. rmsd 2.91343e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19591999 vol min/aver 0.342! load imb.: force 12.8% pme mesh/force 1.096 Step Time 19592000 39184.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51870e+03 2.40794e+04 1.78980e+04 1.77849e+02 3.48931e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62014e+04 -1.40909e+03 -2.60332e+05 6.51963e+02 -1.44724e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52619e+04 -8.94621e+04 6.59707e+05 2.95794e+02 2.29092e+02 Constr. rmsd 3.03724e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19592999 vol min/aver 0.349! load imb.: force 8.7% pme mesh/force 1.110 Step Time 19593000 39186.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59188e+03 2.45151e+04 1.78470e+04 1.60182e+02 3.35100e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59911e+04 -1.36909e+03 -2.60014e+05 6.47934e+02 -1.44278e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49705e+04 -8.93079e+04 6.59846e+05 2.94234e+02 3.30702e+02 Constr. rmsd 2.81060e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19593999 vol min/aver 0.363! load imb.: force 14.0% pme mesh/force 1.091 Step Time 19594000 39188.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43441e+03 2.41610e+04 1.80652e+04 1.65648e+02 3.49923e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56991e+04 -2.79242e+03 -2.57983e+05 6.48665e+02 -1.44103e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50853e+04 -8.90173e+04 6.59787e+05 2.94848e+02 7.44274e+01 Constr. rmsd 2.89717e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19594999 vol min/aver 0.341! load imb.: force 15.9% pme mesh/force 1.079 Step Time 19595000 39190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.19303e+03 2.43429e+04 1.79476e+04 1.70633e+02 3.47227e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61059e+04 -2.35405e+03 -2.58741e+05 6.59653e+02 -1.44203e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55744e+04 -8.86289e+04 6.59782e+05 2.97466e+02 2.12922e+02 Constr. rmsd 2.98934e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19595999 vol min/aver 0.348! load imb.: force 12.2% pme mesh/force 1.096 Step Time 19596000 39192.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54716e+03 2.41246e+04 1.81422e+04 1.85086e+02 3.52802e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60066e+04 -1.95680e+03 -2.58758e+05 6.07222e+02 -1.43574e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52192e+04 -8.83547e+04 6.59863e+05 2.95565e+02 2.62140e+02 Constr. rmsd 3.00113e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19596999 vol min/aver 0.359! load imb.: force 11.3% pme mesh/force 1.123 Step Time 19597000 39194.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32735e+03 2.44476e+04 1.78301e+04 1.97932e+02 3.37979e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56609e+04 -1.93908e+03 -2.59130e+05 6.47063e+02 -1.44578e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54793e+04 -8.90986e+04 6.59805e+05 2.96957e+02 2.29347e+02 Constr. rmsd 3.03113e-06 DD step 19597999 vol min/aver 0.347 load imb.: force 10.0% pme mesh/force 1.072 Step Time 19598000 39196.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39674e+03 2.44808e+04 1.79527e+04 1.60929e+02 3.37697e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56260e+04 -1.78806e+03 -2.58429e+05 6.70421e+02 -1.43552e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46224e+04 -8.89297e+04 6.59726e+05 2.92371e+02 2.59689e+02 Constr. rmsd 3.03989e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19598999 vol min/aver 0.330! load imb.: force 10.2% pme mesh/force 1.082 Step Time 19599000 39198.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42413e+03 2.43859e+04 1.78660e+04 2.01520e+02 3.32036e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56283e+04 -2.08097e+03 -2.58726e+05 5.92157e+02 -1.44388e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46806e+04 -8.97075e+04 6.59645e+05 2.92682e+02 -5.62796e+02 Constr. rmsd 3.03566e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19599999 vol min/aver 0.331! load imb.: force 11.5% pme mesh/force 1.086 Step Time 19600000 39200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43992e+03 2.41728e+04 1.79546e+04 2.14077e+02 3.47152e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57530e+04 -2.07440e+03 -2.58800e+05 6.41109e+02 -1.44228e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46067e+04 -8.96210e+04 6.59770e+05 2.92287e+02 2.26091e+02 Constr. rmsd 2.99872e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19600999 vol min/aver 0.344! load imb.: force 10.7% pme mesh/force 1.084 Step Time 19601000 39202.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50602e+03 2.42061e+04 1.80448e+04 2.32559e+02 3.49158e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59509e+04 -2.92500e+03 -2.57158e+05 6.22587e+02 -1.43028e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62792e+04 -8.67490e+04 6.59833e+05 3.01239e+02 -7.42331e+02 Constr. rmsd 3.17399e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19601999 vol min/aver 0.348! load imb.: force 11.6% pme mesh/force 1.101 Step Time 19602000 39204.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67165e+03 2.43055e+04 1.79992e+04 1.63168e+02 3.45383e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56368e+04 -1.52727e+03 -2.58770e+05 6.18944e+02 -1.43448e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58148e+04 -8.76334e+04 6.59918e+05 2.98753e+02 2.10033e+02 Constr. rmsd 2.98450e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19602999 vol min/aver 0.341! load imb.: force 9.9% pme mesh/force 1.076 Step Time 19603000 39206.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56732e+03 2.42812e+04 1.80121e+04 1.73564e+02 3.47246e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57643e+04 -2.89595e+03 -2.57532e+05 6.17751e+02 -1.43539e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54202e+04 -8.81186e+04 6.59966e+05 2.96641e+02 -4.49660e+02 Constr. rmsd 3.03390e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19603999 vol min/aver 0.350! load imb.: force 11.8% pme mesh/force 1.069 Step Time 19604000 39208.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42173e+03 2.45817e+04 1.79708e+04 2.10574e+02 3.39950e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55802e+04 -2.13992e+03 -2.57871e+05 6.45517e+02 -1.43201e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60198e+04 -8.71811e+04 6.60066e+05 2.99850e+02 3.02033e+02 Constr. rmsd 3.16582e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19604999 vol min/aver 0.324! load imb.: force 11.7% pme mesh/force 1.081 Step Time 19605000 39210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52740e+03 2.40781e+04 1.80386e+04 1.94813e+02 3.46333e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58744e+04 -2.25890e+03 -2.59072e+05 6.47256e+02 -1.44507e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49584e+04 -8.95489e+04 6.60303e+05 2.94169e+02 4.55823e+01 Constr. rmsd 2.90203e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19605999 vol min/aver 0.368! load imb.: force 9.3% pme mesh/force 1.115 Step Time 19606000 39212.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50633e+03 2.42430e+04 1.79095e+04 1.69013e+02 3.44257e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57670e+04 -2.44279e+03 -2.58119e+05 6.07227e+02 -1.43917e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51358e+04 -8.87817e+04 6.60267e+05 2.95119e+02 1.65073e+02 Constr. rmsd 2.92061e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19606999 vol min/aver 0.353! load imb.: force 9.9% pme mesh/force 1.100 Step Time 19607000 39214.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63848e+03 2.47185e+04 1.79695e+04 1.66501e+02 3.39275e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56386e+04 -2.71830e+03 -2.57976e+05 6.99536e+02 -1.43471e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51987e+04 -8.82720e+04 6.60307e+05 2.95455e+02 -2.73581e+02 Constr. rmsd 3.04149e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19607999 vol min/aver 0.350! load imb.: force 9.8% pme mesh/force 1.070 Step Time 19608000 39216.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50150e+03 2.43678e+04 1.79603e+04 1.54626e+02 3.46526e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57209e+04 -1.98904e+03 -2.58459e+05 6.38148e+02 -1.43640e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49908e+04 -8.86488e+04 6.60403e+05 2.94342e+02 -2.16942e+02 Constr. rmsd 3.11059e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19608999 vol min/aver 0.348! load imb.: force 13.2% pme mesh/force 1.087 Step Time 19609000 39218.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60053e+03 2.45386e+04 1.80338e+04 1.69791e+02 3.37382e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55966e+04 -2.57383e+03 -2.57230e+05 6.49983e+02 -1.42841e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54278e+04 -8.74128e+04 6.60312e+05 2.96681e+02 -1.00523e+02 Constr. rmsd 3.02032e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19609999 vol min/aver 0.347! load imb.: force 10.6% pme mesh/force 1.107 Step Time 19610000 39220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53671e+03 2.43968e+04 1.78791e+04 1.88011e+02 3.45980e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57257e+04 -1.80473e+03 -2.59027e+05 6.32617e+02 -1.44013e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55083e+04 -8.85047e+04 6.60282e+05 2.97112e+02 -3.15520e+01 Constr. rmsd 2.96236e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19610999 vol min/aver 0.341! load imb.: force 10.0% pme mesh/force 1.119 Step Time 19611000 39222.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54427e+03 2.39949e+04 1.79232e+04 1.69039e+02 3.38733e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55274e+04 -2.18591e+03 -2.58240e+05 6.43038e+02 -1.44237e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54076e+04 -8.88294e+04 6.60370e+05 2.96573e+02 -3.39656e+02 Constr. rmsd 3.11984e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19611999 vol min/aver 0.327! load imb.: force 14.1% pme mesh/force 1.076 Step Time 19612000 39224.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59835e+03 2.43336e+04 1.81002e+04 1.77668e+02 3.39148e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57746e+04 -3.18275e+03 -2.57911e+05 6.56808e+02 -1.44061e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53620e+04 -8.86993e+04 6.60622e+05 2.96329e+02 -4.72678e+02 Constr. rmsd 2.90204e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19612999 vol min/aver 0.342! load imb.: force 11.7% pme mesh/force 1.031 Step Time 19613000 39226.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47158e+03 2.43526e+04 1.79263e+04 2.07809e+02 3.35745e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55013e+04 -2.05552e+03 -2.58722e+05 6.27776e+02 -1.44333e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51279e+04 -8.92051e+04 6.60655e+05 2.95076e+02 -2.77840e+02 Constr. rmsd 3.08780e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19613999 vol min/aver 0.338! load imb.: force 11.1% pme mesh/force 1.124 Step Time 19614000 39228.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54392e+03 2.45405e+04 1.80081e+04 2.29330e+02 3.46221e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54821e+04 -2.44520e+03 -2.57695e+05 5.84314e+02 -1.43289e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54176e+04 -8.78718e+04 6.60629e+05 2.96627e+02 1.87549e+01 Constr. rmsd 3.03737e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19614999 vol min/aver 0.331! load imb.: force 11.4% pme mesh/force 1.050 Step Time 19615000 39230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50516e+03 2.43469e+04 1.79630e+04 2.45026e+02 3.37184e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54109e+04 -1.67894e+03 -2.58846e+05 6.53673e+02 -1.44028e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56364e+04 -8.83920e+04 6.60573e+05 2.97798e+02 -4.94832e+00 Constr. rmsd 3.04907e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19615999 vol min/aver 0.349! load imb.: force 9.3% pme mesh/force 1.156 Step Time 19616000 39232.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34234e+03 2.46676e+04 1.78900e+04 1.60482e+02 3.42124e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53263e+04 -2.36990e+03 -2.58182e+05 6.62693e+02 -1.44081e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51517e+04 -8.89298e+04 6.60637e+05 2.95204e+02 2.82587e+01 Constr. rmsd 2.97607e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19616999 vol min/aver 0.348! load imb.: force 10.3% pme mesh/force 1.100 Step Time 19617000 39234.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48550e+03 2.45744e+04 1.79334e+04 1.79656e+02 3.48919e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54733e+04 -2.09349e+03 -2.58429e+05 6.26499e+02 -1.43761e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50264e+04 -8.87342e+04 6.60669e+05 2.94533e+02 2.60661e+02 Constr. rmsd 2.87488e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19617999 vol min/aver 0.349! load imb.: force 7.6% pme mesh/force 1.135 Step Time 19618000 39236.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56193e+03 2.43463e+04 1.77114e+04 2.22354e+02 3.37087e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55250e+04 -2.22439e+03 -2.58379e+05 6.30810e+02 -1.44234e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54301e+04 -8.88044e+04 6.60744e+05 2.96694e+02 2.68798e+02 Constr. rmsd 3.12466e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19618999 vol min/aver 0.336! load imb.: force 10.6% pme mesh/force 1.084 Step Time 19619000 39238.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50358e+03 2.43650e+04 1.78424e+04 1.57111e+02 3.39089e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56335e+04 -2.29975e+03 -2.58900e+05 6.54853e+02 -1.44653e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57425e+04 -8.89101e+04 6.60919e+05 2.98366e+02 -8.52971e+01 Constr. rmsd 3.09981e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19619999 vol min/aver 0.345! load imb.: force 12.4% pme mesh/force 1.111 Step Time 19620000 39240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47604e+03 2.44909e+04 1.80132e+04 1.65450e+02 3.33615e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53940e+04 -2.27344e+03 -2.58092e+05 6.14849e+02 -1.43875e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49815e+04 -8.88930e+04 6.60889e+05 2.94293e+02 -2.91183e+02 Constr. rmsd 2.99009e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19620999 vol min/aver 0.345! load imb.: force 10.0% pme mesh/force 1.079 Step Time 19621000 39242.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41981e+03 2.44964e+04 1.78467e+04 1.89581e+02 3.46671e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55387e+04 -2.10191e+03 -2.58989e+05 6.38141e+02 -1.44495e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50664e+04 -8.94286e+04 6.60983e+05 2.94747e+02 -9.13160e+01 Constr. rmsd 2.96471e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19621999 vol min/aver 0.319! load imb.: force 9.7% pme mesh/force 1.123 Step Time 19622000 39244.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41234e+03 2.43253e+04 1.78500e+04 1.90846e+02 3.51482e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56660e+04 -1.87934e+03 -2.59541e+05 6.56661e+02 -1.44804e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46413e+04 -9.01631e+04 6.60921e+05 2.92472e+02 3.15875e+02 Constr. rmsd 3.00489e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19622999 vol min/aver 0.331! load imb.: force 9.2% pme mesh/force 1.115 Step Time 19623000 39246.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43041e+03 2.40395e+04 1.78318e+04 1.95827e+02 3.36551e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58691e+04 -2.34016e+03 -2.59114e+05 6.31806e+02 -1.45090e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48302e+04 -9.02595e+04 6.60934e+05 2.93483e+02 -2.67596e+02 Constr. rmsd 2.97803e-06 DD step 19623999 vol min/aver 0.342 load imb.: force 10.0% pme mesh/force 1.103 Step Time 19624000 39248.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54080e+03 2.43270e+04 1.78913e+04 2.16529e+02 3.35763e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56347e+04 -2.04990e+03 -2.59739e+05 6.25638e+02 -1.45195e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45684e+04 -9.06267e+04 6.61124e+05 2.92081e+02 -1.67447e+02 Constr. rmsd 2.93260e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19624999 vol min/aver 0.363! load imb.: force 9.3% pme mesh/force 1.086 Step Time 19625000 39250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45261e+03 2.43240e+04 1.77532e+04 1.69767e+02 3.40036e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56450e+04 -2.38845e+03 -2.59214e+05 6.36291e+02 -1.45221e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47842e+04 -9.04373e+04 6.61212e+05 2.93236e+02 7.77284e+01 Constr. rmsd 2.90662e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19625999 vol min/aver 0.353! load imb.: force 8.3% pme mesh/force 1.126 Step Time 19626000 39252.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55467e+03 2.44284e+04 1.77670e+04 1.86252e+02 3.52090e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58590e+04 -2.00571e+03 -2.58969e+05 6.55213e+02 -1.44003e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49390e+04 -8.90640e+04 6.61183e+05 2.94065e+02 -2.52887e+02 Constr. rmsd 3.02130e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19626999 vol min/aver 0.342! load imb.: force 10.1% pme mesh/force 1.094 Step Time 19627000 39254.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55242e+03 2.41658e+04 1.78871e+04 1.88510e+02 3.50036e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58108e+04 -3.00350e+03 -2.58322e+05 6.01060e+02 -1.44619e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54875e+04 -8.91318e+04 6.61139e+05 2.97001e+02 5.04988e+01 Constr. rmsd 3.16508e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19627999 vol min/aver 0.343! load imb.: force 8.8% pme mesh/force 1.145 Step Time 19628000 39256.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61191e+03 2.43895e+04 1.81099e+04 1.61080e+02 3.42693e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56729e+04 -2.48201e+03 -2.57577e+05 6.24088e+02 -1.43063e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53300e+04 -8.77332e+04 6.61200e+05 2.96158e+02 1.87008e+02 Constr. rmsd 3.18051e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19628999 vol min/aver 0.335! load imb.: force 9.9% pme mesh/force 1.083 Step Time 19629000 39258.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49390e+03 2.42155e+04 1.81096e+04 2.04898e+02 3.51893e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56524e+04 -1.67372e+03 -2.59049e+05 6.51900e+02 -1.43876e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56143e+04 -8.82612e+04 6.61285e+05 2.97680e+02 5.71134e+02 Constr. rmsd 3.04960e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19629999 vol min/aver 0.345! load imb.: force 12.8% pme mesh/force 1.119 Step Time 19630000 39260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52404e+03 2.44719e+04 1.80015e+04 2.58686e+02 3.48071e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56178e+04 -3.05936e+03 -2.58047e+05 6.35511e+02 -1.44116e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55233e+04 -8.85926e+04 6.61330e+05 2.97192e+02 -3.23781e+02 Constr. rmsd 3.13476e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19630999 vol min/aver 0.343! load imb.: force 10.1% pme mesh/force 1.092 Step Time 19631000 39262.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50671e+03 2.43054e+04 1.80024e+04 1.85073e+02 3.38199e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54639e+04 -2.26766e+03 -2.58484e+05 6.42664e+02 -1.44264e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58673e+04 -8.83962e+04 6.61459e+05 2.99034e+02 -2.91668e+01 Constr. rmsd 3.18259e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19631999 vol min/aver 0.333! load imb.: force 11.8% pme mesh/force 1.084 Step Time 19632000 39264.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59554e+03 2.43313e+04 1.79261e+04 1.85183e+02 3.44598e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55126e+04 -2.40105e+03 -2.58513e+05 6.00612e+02 -1.44317e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56065e+04 -8.87103e+04 6.61508e+05 2.97638e+02 1.43515e+02 Constr. rmsd 2.91477e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19632999 vol min/aver 0.346! load imb.: force 11.5% pme mesh/force 1.110 Step Time 19633000 39266.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52426e+03 2.44306e+04 1.79484e+04 1.70483e+02 3.51329e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58208e+04 -3.17768e+03 -2.58049e+05 6.68419e+02 -1.44150e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59617e+04 -8.81886e+04 6.61569e+05 2.99539e+02 3.91876e+02 Constr. rmsd 2.87371e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19633999 vol min/aver 0.319! load imb.: force 11.3% pme mesh/force 1.129 Step Time 19634000 39268.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60481e+03 2.43093e+04 1.79195e+04 1.91886e+02 3.44171e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59091e+04 -2.65604e+03 -2.58725e+05 6.42837e+02 -1.44362e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52094e+04 -8.91528e+04 6.61501e+05 2.95513e+02 -2.56583e+02 Constr. rmsd 2.94360e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19634999 vol min/aver 0.346! load imb.: force 11.0% pme mesh/force 1.131 Step Time 19635000 39270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57221e+03 2.40666e+04 1.80346e+04 2.03599e+02 3.52698e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58858e+04 -1.96631e+03 -2.59275e+05 6.21910e+02 -1.44330e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53951e+04 -8.89348e+04 6.61551e+05 2.96506e+02 -7.17359e+01 Constr. rmsd 2.95539e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19635999 vol min/aver 0.343! load imb.: force 11.6% pme mesh/force 1.088 Step Time 19636000 39272.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49353e+03 2.44536e+04 1.78843e+04 1.83487e+02 3.36913e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57081e+04 -2.41829e+03 -2.58841e+05 6.13573e+02 -1.44554e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54265e+04 -8.91275e+04 6.61474e+05 2.96675e+02 -2.10406e+02 Constr. rmsd 2.88688e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19636999 vol min/aver 0.336! load imb.: force 12.2% pme mesh/force 1.079 Step Time 19637000 39274.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45196e+03 2.44178e+04 1.79648e+04 2.04800e+02 3.57378e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57355e+04 -2.58868e+03 -2.58793e+05 6.37496e+02 -1.44396e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52059e+04 -8.91896e+04 6.61540e+05 2.95494e+02 5.11032e+02 Constr. rmsd 2.95242e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19637999 vol min/aver 0.336! load imb.: force 10.9% pme mesh/force 1.097 Step Time 19638000 39276.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49939e+03 2.44983e+04 1.80102e+04 1.91577e+02 3.42856e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56279e+04 -1.74927e+03 -2.58977e+05 5.91692e+02 -1.43879e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53639e+04 -8.85150e+04 6.61390e+05 2.96339e+02 -1.09577e+02 Constr. rmsd 2.94844e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19638999 vol min/aver 0.340! load imb.: force 11.9% pme mesh/force 1.095 Step Time 19639000 39278.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41523e+03 2.44193e+04 1.79738e+04 1.67144e+02 3.49839e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57468e+04 -2.72189e+03 -2.58079e+05 6.23522e+02 -1.43956e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59495e+04 -8.80069e+04 6.61501e+05 2.99474e+02 3.97414e+01 Constr. rmsd 3.08039e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19639999 vol min/aver 0.337! load imb.: force 18.4% pme mesh/force 1.036 Step Time 19640000 39280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49797e+03 2.47029e+04 1.77058e+04 1.54045e+02 3.32889e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59723e+04 -2.04719e+03 -2.58797e+05 6.43743e+02 -1.43839e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58835e+04 -8.79553e+04 6.61591e+05 2.99121e+02 2.66233e+02 Constr. rmsd 3.01063e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19640999 vol min/aver 0.319! load imb.: force 11.2% pme mesh/force 1.132 Step Time 19641000 39282.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44299e+03 2.44455e+04 1.79844e+04 1.85140e+02 3.48029e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57003e+04 -2.73384e+03 -2.57556e+05 6.30224e+02 -1.43421e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58826e+04 -8.75384e+04 6.61552e+05 2.99116e+02 -2.65457e+02 Constr. rmsd 2.96005e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19641999 vol min/aver 0.312! load imb.: force 12.0% pme mesh/force 1.103 Step Time 19642000 39284.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46516e+03 2.43490e+04 1.78572e+04 2.07750e+02 3.44211e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57506e+04 -2.70335e+03 -2.57963e+05 5.77376e+02 -1.44017e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50415e+04 -8.89757e+04 6.61785e+05 2.94614e+02 -3.01613e+02 Constr. rmsd 2.97067e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19642999 vol min/aver 0.319! load imb.: force 11.3% pme mesh/force 1.102 Step Time 19643000 39286.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44080e+03 2.42106e+04 1.80281e+04 1.96967e+02 3.54453e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58777e+04 -2.49242e+03 -2.58668e+05 6.28967e+02 -1.44232e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49372e+04 -8.92952e+04 6.61688e+05 2.94055e+02 3.40158e+02 Constr. rmsd 2.92100e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19643999 vol min/aver 0.329! load imb.: force 8.8% pme mesh/force 1.113 Step Time 19644000 39288.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44079e+03 2.41128e+04 1.81351e+04 2.05652e+02 3.50205e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58786e+04 -1.56851e+03 -2.60073e+05 6.52131e+02 -1.44714e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50419e+04 -8.96723e+04 6.61746e+05 2.94616e+02 5.51454e+01 Constr. rmsd 2.89324e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19644999 vol min/aver 0.331! load imb.: force 10.1% pme mesh/force 1.102 Step Time 19645000 39290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42559e+03 2.41809e+04 1.78905e+04 1.87270e+02 3.42220e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57665e+04 -2.06265e+03 -2.59035e+05 6.33614e+02 -1.44591e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50597e+04 -8.95311e+04 6.61845e+05 2.94711e+02 -5.20636e+01 Constr. rmsd 2.95916e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19645999 vol min/aver 0.348! load imb.: force 10.0% pme mesh/force 1.089 Step Time 19646000 39292.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49921e+03 2.39266e+04 1.80408e+04 1.88247e+02 3.44947e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56846e+04 -2.24523e+03 -2.59100e+05 5.99704e+02 -1.44956e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48514e+04 -9.01048e+04 6.61808e+05 2.93596e+02 -2.09379e+02 Constr. rmsd 2.99426e-06 DD step 19646999 vol min/aver 0.335 load imb.: force 10.0% pme mesh/force 1.104 Step Time 19647000 39294.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60087e+03 2.46503e+04 1.81215e+04 1.25261e+02 3.42200e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56714e+04 -3.02777e+03 -2.57653e+05 6.05090e+02 -1.43484e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53831e+04 -8.81011e+04 6.61766e+05 2.96442e+02 -9.44874e+01 Constr. rmsd 2.91609e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19647999 vol min/aver 0.328! load imb.: force 9.5% pme mesh/force 1.107 Step Time 19648000 39296.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59067e+03 2.49325e+04 1.80998e+04 2.01314e+02 3.35418e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55034e+04 -3.07521e+03 -2.57639e+05 6.38478e+02 -1.43394e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62253e+04 -8.71686e+04 6.62083e+05 3.00950e+02 -1.57089e+02 Constr. rmsd 2.99627e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19648999 vol min/aver 0.341! load imb.: force 11.1% pme mesh/force 1.128 Step Time 19649000 39298.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40984e+03 2.44514e+04 1.79977e+04 2.09268e+02 3.47830e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56873e+04 -2.50614e+03 -2.57884e+05 6.29112e+02 -1.43527e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59066e+04 -8.76206e+04 6.62011e+05 2.99244e+02 4.77237e+01 Constr. rmsd 3.13319e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19649999 vol min/aver 0.349! load imb.: force 12.4% pme mesh/force 1.124 Step Time 19650000 39300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62959e+03 2.44402e+04 1.79344e+04 1.74529e+02 3.40292e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57617e+04 -2.66200e+03 -2.58165e+05 6.62258e+02 -1.43821e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62662e+04 -8.75550e+04 6.62034e+05 3.01169e+02 4.33814e+01 Constr. rmsd 2.95461e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19650999 vol min/aver 0.356! load imb.: force 15.1% pme mesh/force 1.069 Step Time 19651000 39302.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63958e+03 2.42192e+04 1.79514e+04 1.80080e+02 3.47798e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57518e+04 -2.78802e+03 -2.58276e+05 6.55585e+02 -1.44189e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51255e+04 -8.90633e+04 6.62008e+05 2.95063e+02 1.15046e+01 Constr. rmsd 2.96174e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19651999 vol min/aver 0.334! load imb.: force 9.7% pme mesh/force 1.111 Step Time 19652000 39304.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39002e+03 2.40990e+04 1.78778e+04 1.92614e+02 3.37985e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57434e+04 -1.99665e+03 -2.59476e+05 6.61363e+02 -1.45129e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49069e+04 -9.02220e+04 6.62031e+05 2.93893e+02 1.46000e+02 Constr. rmsd 2.97549e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19652999 vol min/aver 0.335! load imb.: force 10.5% pme mesh/force 1.102 Step Time 19653000 39306.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43165e+03 2.38592e+04 1.79272e+04 2.05549e+02 3.37408e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56100e+04 -2.30760e+03 -2.59558e+05 6.32104e+02 -1.45825e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50763e+04 -9.07491e+04 6.62126e+05 2.94800e+02 -3.62458e+02 Constr. rmsd 2.95347e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19653999 vol min/aver 0.337! load imb.: force 12.1% pme mesh/force 1.083 Step Time 19654000 39308.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37405e+03 2.46533e+04 1.78587e+04 1.63056e+02 3.44274e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57810e+04 -2.26038e+03 -2.59172e+05 6.12505e+02 -1.44547e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53002e+04 -8.92470e+04 6.62191e+05 2.95999e+02 4.80444e+02 Constr. rmsd 2.92641e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19654999 vol min/aver 0.328! load imb.: force 12.2% pme mesh/force 1.142 Step Time 19655000 39310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50826e+03 2.40761e+04 1.77180e+04 2.07966e+02 3.52312e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58967e+04 -2.36504e+03 -2.59005e+05 6.41138e+02 -1.44799e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50933e+04 -8.97055e+04 6.62194e+05 2.94891e+02 -6.92194e+01 Constr. rmsd 3.15851e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19655999 vol min/aver 0.335! load imb.: force 8.5% pme mesh/force 1.123 Step Time 19656000 39312.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35907e+03 2.42932e+04 1.78847e+04 1.75504e+02 3.42466e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58101e+04 -1.91315e+03 -2.59408e+05 6.32436e+02 -1.44742e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54912e+04 -8.92504e+04 6.62122e+05 2.97021e+02 1.70146e+02 Constr. rmsd 3.03921e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19656999 vol min/aver 0.348! load imb.: force 14.5% pme mesh/force 1.154 Step Time 19657000 39314.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48265e+03 2.42168e+04 1.78641e+04 2.00083e+02 3.49876e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59507e+04 -2.77152e+03 -2.58054e+05 6.41849e+02 -1.43971e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57220e+04 -8.82487e+04 6.62086e+05 2.98256e+02 -2.00207e+02 Constr. rmsd 3.23502e-06 DD step 19657999 vol min/aver 0.368 load imb.: force 23.2% pme mesh/force 1.037 Step Time 19658000 39316.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64996e+03 2.45430e+04 1.80148e+04 1.85534e+02 3.41328e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58298e+04 -2.79295e+03 -2.57987e+05 6.90316e+02 -1.43453e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62518e+04 -8.72012e+04 6.62206e+05 3.01092e+02 -2.64695e+02 Constr. rmsd 3.08016e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19658999 vol min/aver 0.336! load imb.: force 13.3% pme mesh/force 1.065 Step Time 19659000 39318.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52928e+03 2.44220e+04 1.77577e+04 2.03561e+02 3.50915e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57692e+04 -1.69484e+03 -2.59262e+05 6.41822e+02 -1.44124e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51194e+04 -8.90049e+04 6.62339e+05 2.95031e+02 6.85128e+02 Constr. rmsd 2.98154e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19659999 vol min/aver 0.338! load imb.: force 10.8% pme mesh/force 1.100 Step Time 19660000 39320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52443e+03 2.40818e+04 1.79701e+04 1.73237e+02 3.43525e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60119e+04 -2.31582e+03 -2.59005e+05 6.48339e+02 -1.44476e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51757e+04 -8.93003e+04 6.62236e+05 2.95332e+02 -1.37620e+02 Constr. rmsd 2.97587e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19660999 vol min/aver 0.312! load imb.: force 12.6% pme mesh/force 1.108 Step Time 19661000 39322.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38507e+03 2.41206e+04 1.78404e+04 2.16813e+02 3.41123e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59807e+04 -2.83426e+03 -2.58668e+05 6.27365e+02 -1.44920e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50779e+04 -8.98424e+04 6.62218e+05 2.94809e+02 -2.67499e+02 Constr. rmsd 3.04682e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19661999 vol min/aver 0.356! load imb.: force 8.2% pme mesh/force 1.113 Step Time 19662000 39324.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48762e+03 2.41549e+04 1.77827e+04 1.75677e+02 3.44348e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60024e+04 -2.02524e+03 -2.59476e+05 6.21242e+02 -1.44833e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44012e+04 -9.04318e+04 6.62416e+05 2.91186e+02 -3.26437e+02 Constr. rmsd 3.09941e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19662999 vol min/aver 0.357! load imb.: force 13.6% pme mesh/force 1.057 Step Time 19663000 39326.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59854e+03 2.43967e+04 1.78941e+04 1.63355e+02 3.38656e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59744e+04 -2.04725e+03 -2.58982e+05 6.73787e+02 -1.43942e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58160e+04 -8.81257e+04 6.62416e+05 2.98759e+02 -3.62655e+02 Constr. rmsd 3.05669e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19663999 vol min/aver 0.351! load imb.: force 14.6% pme mesh/force 1.101 Step Time 19664000 39328.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50343e+03 2.43843e+04 1.79590e+04 2.20245e+02 3.41470e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60981e+04 -2.06352e+03 -2.59168e+05 6.23632e+02 -1.44028e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54911e+04 -8.85373e+04 6.62326e+05 2.97020e+02 -4.03611e+02 Constr. rmsd 3.03796e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19664999 vol min/aver 0.358! load imb.: force 9.4% pme mesh/force 1.085 Step Time 19665000 39330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54314e+03 2.43180e+04 1.79432e+04 1.90431e+02 3.38015e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59025e+04 -2.11811e+03 -2.58893e+05 5.98982e+02 -1.44135e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56493e+04 -8.84858e+04 6.62356e+05 2.97867e+02 -2.29895e+02 Constr. rmsd 3.11075e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19665999 vol min/aver 0.368! load imb.: force 10.2% pme mesh/force 1.091 Step Time 19666000 39332.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39233e+03 2.43544e+04 1.79904e+04 1.91531e+02 3.40400e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57339e+04 -2.24809e+03 -2.58882e+05 6.20326e+02 -1.44443e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57448e+04 -8.86984e+04 6.62493e+05 2.98378e+02 -2.81248e+02 Constr. rmsd 2.93205e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19666999 vol min/aver 0.347! load imb.: force 9.1% pme mesh/force 1.098 Step Time 19667000 39334.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49067e+03 2.42769e+04 1.79425e+04 1.86784e+02 3.44925e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59587e+04 -2.70473e+03 -2.58176e+05 6.53647e+02 -1.43922e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55155e+04 -8.84068e+04 6.62690e+05 2.97151e+02 1.12035e+02 Constr. rmsd 3.03620e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19667999 vol min/aver 0.347! load imb.: force 11.3% pme mesh/force 1.075 Step Time 19668000 39336.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48418e+03 2.44774e+04 1.78285e+04 1.91667e+02 3.40464e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60303e+04 -1.83079e+03 -2.59214e+05 6.49699e+02 -1.43979e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54418e+04 -8.85369e+04 6.62633e+05 2.96756e+02 1.72338e+00 Constr. rmsd 2.91312e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19668999 vol min/aver 0.358! load imb.: force 9.1% pme mesh/force 1.092 Step Time 19669000 39338.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56163e+03 2.41277e+04 1.78284e+04 1.46963e+02 3.50221e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60864e+04 -2.15735e+03 -2.59280e+05 5.96244e+02 -1.44588e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58054e+04 -8.87822e+04 6.62801e+05 2.98702e+02 5.17107e+02 Constr. rmsd 2.94089e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19669999 vol min/aver 0.360! load imb.: force 11.6% pme mesh/force 1.094 Step Time 19670000 39340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47387e+03 2.46968e+04 1.81154e+04 1.70691e+02 3.50912e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60866e+04 -2.61355e+03 -2.58590e+05 6.22647e+02 -1.43529e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59315e+04 -8.75972e+04 6.62773e+05 2.99377e+02 1.35915e+01 Constr. rmsd 3.13086e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19670999 vol min/aver 0.343! load imb.: force 9.2% pme mesh/force 1.093 Step Time 19671000 39342.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62702e+03 2.43878e+04 1.79402e+04 1.78562e+02 3.37693e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59767e+04 -2.59896e+03 -2.58518e+05 5.97397e+02 -1.44032e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48092e+04 -8.92228e+04 6.62831e+05 2.93370e+02 -2.70318e+02 Constr. rmsd 2.96806e-06 DD step 19671999 vol min/aver 0.349 load imb.: force 10.8% pme mesh/force 1.099 Step Time 19672000 39344.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45346e+03 2.44266e+04 1.80751e+04 1.96526e+02 3.35012e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60492e+04 -2.47630e+03 -2.59735e+05 6.01719e+02 -1.45058e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41501e+04 -9.09083e+04 6.63009e+05 2.89842e+02 -3.51280e+02 Constr. rmsd 2.92780e-06 DD step 19672999 vol min/aver 0.344 load imb.: force 11.8% pme mesh/force 1.088 Step Time 19673000 39346.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48785e+03 2.43954e+04 1.78719e+04 1.72880e+02 3.57254e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60215e+04 -2.83160e+03 -2.58685e+05 6.00175e+02 -1.44394e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50447e+04 -8.93492e+04 6.63019e+05 2.94631e+02 5.18661e+02 Constr. rmsd 3.16389e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19673999 vol min/aver 0.355! load imb.: force 14.8% pme mesh/force 1.087 Step Time 19674000 39348.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46469e+03 2.41789e+04 1.79963e+04 2.01808e+02 3.44128e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59037e+04 -2.06104e+03 -2.59775e+05 6.31698e+02 -1.45017e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57282e+04 -8.92891e+04 6.62970e+05 2.98290e+02 -1.21266e+02 Constr. rmsd 2.93413e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19674999 vol min/aver 0.338! load imb.: force 14.4% pme mesh/force 1.077 Step Time 19675000 39350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37898e+03 2.42377e+04 1.79753e+04 1.65556e+02 3.36537e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58061e+04 -1.25428e+03 -2.60720e+05 6.44933e+02 -1.45400e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45097e+04 -9.08905e+04 6.62900e+05 2.91767e+02 2.27786e+02 Constr. rmsd 2.89989e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19675999 vol min/aver 0.344! load imb.: force 12.9% pme mesh/force 1.087 Step Time 19676000 39352.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39490e+03 2.43171e+04 1.79239e+04 1.63985e+02 3.33934e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58460e+04 -1.84618e+03 -2.59415e+05 6.47423e+02 -1.44628e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49697e+04 -8.96587e+04 6.63026e+05 2.94229e+02 -1.81104e+02 Constr. rmsd 2.98427e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19676999 vol min/aver 0.346! load imb.: force 9.0% pme mesh/force 1.079 Step Time 19677000 39354.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52298e+03 2.46655e+04 1.80028e+04 1.82539e+02 3.41538e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60153e+04 -2.51550e+03 -2.58936e+05 6.04818e+02 -1.44042e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49568e+04 -8.90853e+04 6.63107e+05 2.94160e+02 -1.94993e+02 Constr. rmsd 2.88514e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19677999 vol min/aver 0.351! load imb.: force 9.9% pme mesh/force 1.066 Step Time 19678000 39356.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50905e+03 2.42902e+04 1.80526e+04 1.85567e+02 3.53881e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61666e+04 -2.20532e+03 -2.59415e+05 6.10058e+02 -1.44267e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56214e+04 -8.86457e+04 6.63009e+05 2.97718e+02 6.90620e+01 Constr. rmsd 2.98913e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19678999 vol min/aver 0.374! load imb.: force 10.0% pme mesh/force 1.096 Step Time 19679000 39358.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40760e+03 2.44453e+04 1.78159e+04 1.80429e+02 3.50065e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63207e+04 -2.35733e+03 -2.58907e+05 6.11258e+02 -1.43983e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56075e+04 -8.83752e+04 6.63027e+05 2.97644e+02 3.15399e+01 Constr. rmsd 3.04095e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19679999 vol min/aver 0.352! load imb.: force 12.7% pme mesh/force 1.058 Step Time 19680000 39360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63085e+03 2.45915e+04 1.78478e+04 1.73731e+02 3.44987e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60307e+04 -2.30226e+03 -2.58717e+05 6.03777e+02 -1.43691e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53349e+04 -8.83563e+04 6.63132e+05 2.96184e+02 -1.99392e+02 Constr. rmsd 2.83485e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19680999 vol min/aver 0.368! load imb.: force 7.3% pme mesh/force 1.094 Step Time 19681000 39362.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43653e+03 2.42886e+04 1.78330e+04 1.71171e+02 3.36769e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60672e+04 -2.89727e+03 -2.58457e+05 6.41569e+02 -1.44549e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52040e+04 -8.93448e+04 6.63171e+05 2.95484e+02 -3.12345e+02 Constr. rmsd 2.95716e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19681999 vol min/aver 0.360! load imb.: force 9.0% pme mesh/force 1.105 Step Time 19682000 39364.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46167e+03 2.41835e+04 1.79460e+04 1.89247e+02 3.51435e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61655e+04 -2.30515e+03 -2.59021e+05 6.41410e+02 -1.44224e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54971e+04 -8.87270e+04 6.63301e+05 2.97053e+02 -4.71026e+02 Constr. rmsd 2.89451e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19682999 vol min/aver 0.341! load imb.: force 10.4% pme mesh/force 1.061 Step Time 19683000 39366.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66594e+03 2.40972e+04 1.79607e+04 1.85081e+02 3.40217e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59311e+04 -1.62315e+03 -2.59199e+05 6.34916e+02 -1.43945e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54898e+04 -8.84548e+04 6.63278e+05 2.97014e+02 1.47378e+02 Constr. rmsd 2.98034e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19683999 vol min/aver 0.356! load imb.: force 11.4% pme mesh/force 1.070 Step Time 19684000 39368.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47943e+03 2.42892e+04 1.79499e+04 1.72339e+02 3.50990e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60593e+04 -2.41754e+03 -2.58693e+05 6.72408e+02 -1.43978e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53960e+04 -8.85818e+04 6.63300e+05 2.96511e+02 1.43700e+02 Constr. rmsd 3.00338e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19684999 vol min/aver 0.352! load imb.: force 11.6% pme mesh/force 1.105 Step Time 19685000 39370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47937e+03 2.42953e+04 1.79487e+04 2.06494e+02 3.44094e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58589e+04 -1.54516e+03 -2.59335e+05 6.31395e+02 -1.44019e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60312e+04 -8.79879e+04 6.63337e+05 2.99911e+02 5.04599e+02 Constr. rmsd 3.02536e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19685999 vol min/aver 0.336! load imb.: force 10.9% pme mesh/force 1.087 Step Time 19686000 39372.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66453e+03 2.44559e+04 1.79076e+04 1.95793e+02 3.43314e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58530e+04 -2.47658e+03 -2.58635e+05 6.06877e+02 -1.43994e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58947e+04 -8.80998e+04 6.63406e+05 2.99181e+02 9.63337e+00 Constr. rmsd 3.04653e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19686999 vol min/aver 0.334! load imb.: force 9.4% pme mesh/force 1.105 Step Time 19687000 39374.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48728e+03 2.46531e+04 1.79929e+04 2.04083e+02 3.52097e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58313e+04 -2.85066e+03 -2.58520e+05 6.68174e+02 -1.44012e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58413e+04 -8.81711e+04 6.63480e+05 2.98895e+02 -1.69045e+02 Constr. rmsd 3.11074e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19687999 vol min/aver 0.337! load imb.: force 9.2% pme mesh/force 1.082 Step Time 19688000 39376.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52080e+03 2.41758e+04 1.80881e+04 1.79903e+02 3.51123e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60590e+04 -1.42322e+03 -2.59541e+05 6.23742e+02 -1.43806e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54652e+04 -8.83408e+04 6.63290e+05 2.96882e+02 1.15042e+02 Constr. rmsd 3.06461e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19688999 vol min/aver 0.365! load imb.: force 12.3% pme mesh/force 1.079 Step Time 19689000 39378.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48891e+03 2.44256e+04 1.80813e+04 1.73762e+02 3.45428e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59262e+04 -2.68277e+03 -2.58065e+05 6.48777e+02 -1.43549e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57769e+04 -8.77719e+04 6.63328e+05 2.98550e+02 -4.55095e+02 Constr. rmsd 3.04037e-06 DD step 19689999 vol min/aver 0.347 load imb.: force 13.2% pme mesh/force 1.082 Step Time 19690000 39380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61267e+03 2.43202e+04 1.79425e+04 1.88957e+02 3.62203e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60877e+04 -3.30681e+03 -2.57631e+05 6.21830e+02 -1.43542e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55480e+04 -8.79937e+04 6.63491e+05 2.97325e+02 -2.12579e+02 Constr. rmsd 3.00466e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19690999 vol min/aver 0.370! load imb.: force 7.7% pme mesh/force 1.088 Step Time 19691000 39382.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51852e+03 2.43214e+04 1.79380e+04 2.12870e+02 3.62031e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58347e+04 -1.81319e+03 -2.58565e+05 6.71820e+02 -1.43261e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58726e+04 -8.73880e+04 6.63456e+05 2.99062e+02 7.75876e+02 Constr. rmsd 3.03465e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19691999 vol min/aver 0.349! load imb.: force 11.2% pme mesh/force 1.101 Step Time 19692000 39384.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58497e+03 2.41949e+04 1.80061e+04 1.76579e+02 3.47386e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59305e+04 -2.63952e+03 -2.58049e+05 6.35588e+02 -1.43686e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49096e+04 -8.87761e+04 6.63538e+05 2.93908e+02 -9.89502e+01 Constr. rmsd 2.88107e-06 DD step 19692999 vol min/aver 0.350 load imb.: force 11.6% pme mesh/force 1.100 Step Time 19693000 39386.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50404e+03 2.44103e+04 1.78332e+04 1.92856e+02 3.58024e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60908e+04 -2.59931e+03 -2.58374e+05 5.90623e+02 -1.43771e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58666e+04 -8.79044e+04 6.63606e+05 2.99030e+02 1.72346e+02 Constr. rmsd 3.10033e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19693999 vol min/aver 0.360! load imb.: force 13.7% pme mesh/force 1.084 Step Time 19694000 39388.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.74432e+03 2.45037e+04 1.80206e+04 1.81448e+02 3.43538e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57401e+04 -2.20323e+03 -2.58314e+05 6.15804e+02 -1.43276e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50486e+04 -8.82273e+04 6.63652e+05 2.94652e+02 -5.62476e+02 Constr. rmsd 3.00341e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19694999 vol min/aver 0.345! load imb.: force 9.5% pme mesh/force 1.101 Step Time 19695000 39390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54362e+03 2.45296e+04 1.80048e+04 1.76533e+02 3.53212e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61392e+04 -2.74280e+03 -2.58412e+05 6.29898e+02 -1.43599e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55894e+04 -8.80094e+04 6.63732e+05 2.97546e+02 6.54942e+01 Constr. rmsd 3.05391e-06 DD step 19695999 vol min/aver 0.359 load imb.: force 9.1% pme mesh/force 1.104 Step Time 19696000 39392.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48815e+03 2.39730e+04 1.81949e+04 1.61750e+02 3.43834e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60904e+04 -2.04814e+03 -2.58990e+05 6.06353e+02 -1.44085e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58203e+04 -8.82651e+04 6.63759e+05 2.98782e+02 -5.97268e+02 Constr. rmsd 2.99613e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19696999 vol min/aver 0.351! load imb.: force 10.4% pme mesh/force 1.070 Step Time 19697000 39394.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52814e+03 2.45527e+04 1.78545e+04 1.87288e+02 3.29226e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58737e+04 -2.07328e+03 -2.59131e+05 6.00491e+02 -1.44315e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49469e+04 -8.93682e+04 6.63894e+05 2.94108e+02 -2.74656e+02 Constr. rmsd 3.00344e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19697999 vol min/aver 0.350! load imb.: force 11.0% pme mesh/force 1.111 Step Time 19698000 39396.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52097e+03 2.44860e+04 1.79483e+04 1.78042e+02 3.39173e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62280e+04 -2.64930e+03 -2.58792e+05 6.25457e+02 -1.44063e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59654e+04 -8.80973e+04 6.63825e+05 2.99559e+02 8.91699e+01 Constr. rmsd 2.97008e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19698999 vol min/aver 0.329! load imb.: force 9.6% pme mesh/force 1.051 Step Time 19699000 39398.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70888e+03 2.41928e+04 1.79210e+04 2.02591e+02 3.44627e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61611e+04 -2.36108e+03 -2.58473e+05 6.25778e+02 -1.43576e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58344e+04 -8.77415e+04 6.63832e+05 2.98858e+02 3.19127e+01 Constr. rmsd 3.21712e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19699999 vol min/aver 0.340! load imb.: force 10.4% pme mesh/force 1.056 Step Time 19700000 39400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64242e+03 2.46126e+04 1.79826e+04 1.87497e+02 3.48553e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61029e+04 -3.39637e+03 -2.57226e+05 6.39174e+02 -1.42969e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57367e+04 -8.72327e+04 6.63962e+05 2.98335e+02 -7.38191e+02 Constr. rmsd 2.95929e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19700999 vol min/aver 0.358! load imb.: force 8.4% pme mesh/force 1.075 Step Time 19701000 39402.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48066e+03 2.49999e+04 1.79421e+04 1.87967e+02 3.36975e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58638e+04 -2.69607e+03 -2.57144e+05 6.13709e+02 -1.42382e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.67249e+04 -8.56575e+04 6.63896e+05 3.03624e+02 -1.13901e+00 Constr. rmsd 3.12941e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19701999 vol min/aver 0.368! load imb.: force 12.9% pme mesh/force 1.126 Step Time 19702000 39404.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62120e+03 2.45265e+04 1.80263e+04 1.84873e+02 3.40622e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61017e+04 -2.42051e+03 -2.57813e+05 6.13886e+02 -1.42753e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58150e+04 -8.69378e+04 6.63941e+05 2.98754e+02 -3.56947e+02 Constr. rmsd 3.00341e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19702999 vol min/aver 0.355! load imb.: force 12.2% pme mesh/force 1.030 Step Time 19703000 39406.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58149e+03 2.46873e+04 1.80093e+04 2.52648e+02 3.45297e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58394e+04 -1.96873e+03 -2.58419e+05 6.36213e+02 -1.42928e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57887e+04 -8.71394e+04 6.64082e+05 2.98613e+02 2.68856e+01 Constr. rmsd 3.00642e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19703999 vol min/aver 0.335! load imb.: force 10.1% pme mesh/force 1.042 Step Time 19704000 39408.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60137e+03 2.44317e+04 1.78744e+04 1.86803e+02 3.38163e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60252e+04 -2.61731e+03 -2.59350e+05 6.48102e+02 -1.44818e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57984e+04 -8.90196e+04 6.64100e+05 2.98665e+02 -3.85933e+02 Constr. rmsd 2.92208e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19704999 vol min/aver 0.336! load imb.: force 7.5% pme mesh/force 1.089 Step Time 19705000 39410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30708e+03 2.44093e+04 1.78588e+04 1.69241e+02 3.39557e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58544e+04 -2.16607e+03 -2.58997e+05 6.22880e+02 -1.44546e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52864e+04 -8.92594e+04 6.63939e+05 2.95924e+02 8.65688e+01 Constr. rmsd 2.94759e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19705999 vol min/aver 0.331! load imb.: force 9.5% pme mesh/force 1.093 Step Time 19706000 39412.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32883e+03 2.44290e+04 1.80546e+04 1.90218e+02 3.42737e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60667e+04 -2.34921e+03 -2.59368e+05 6.14052e+02 -1.44606e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51157e+04 -8.94905e+04 6.64146e+05 2.95011e+02 -6.14835e+01 Constr. rmsd 2.93699e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19706999 vol min/aver 0.326! load imb.: force 10.9% pme mesh/force 1.074 Step Time 19707000 39414.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36017e+03 2.44441e+04 1.80293e+04 2.02009e+02 3.41553e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59421e+04 -2.36017e+03 -2.58773e+05 6.46356e+02 -1.44094e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53244e+04 -8.87691e+04 6.64321e+05 2.96128e+02 2.16478e+02 Constr. rmsd 3.05678e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19707999 vol min/aver 0.349! load imb.: force 9.5% pme mesh/force 1.126 Step Time 19708000 39416.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42076e+03 2.46057e+04 1.80302e+04 1.69692e+02 3.49080e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60298e+04 -2.35047e+03 -2.59113e+05 6.40613e+02 -1.44076e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54321e+04 -8.86435e+04 6.64312e+05 2.96704e+02 6.40680e+02 Constr. rmsd 3.03478e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19708999 vol min/aver 0.365! load imb.: force 11.1% pme mesh/force 1.089 Step Time 19709000 39418.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36509e+03 2.41800e+04 1.80936e+04 1.81158e+02 3.43805e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58970e+04 -2.59602e+03 -2.58663e+05 6.09535e+02 -1.44494e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50644e+04 -8.94298e+04 6.64208e+05 2.94736e+02 -4.33183e+01 Constr. rmsd 2.97085e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19709999 vol min/aver 0.365! load imb.: force 9.8% pme mesh/force 1.078 Step Time 19710000 39420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57908e+03 2.42772e+04 1.79332e+04 1.83321e+02 3.35980e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60189e+04 -2.51855e+03 -2.58853e+05 6.27530e+02 -1.44393e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46825e+04 -8.97101e+04 6.64269e+05 2.92692e+02 -5.36492e+02 Constr. rmsd 2.86239e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19710999 vol min/aver 0.356! load imb.: force 10.2% pme mesh/force 1.064 Step Time 19711000 39422.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42596e+03 2.42734e+04 1.80551e+04 1.88113e+02 3.45303e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59449e+04 -2.06466e+03 -2.58476e+05 5.91640e+02 -1.43609e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53312e+04 -8.82777e+04 6.64267e+05 2.96165e+02 3.80216e+02 Constr. rmsd 3.01502e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19711999 vol min/aver 0.348! load imb.: force 10.4% pme mesh/force 1.076 Step Time 19712000 39424.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34788e+03 2.44907e+04 1.80735e+04 1.76736e+02 3.42697e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59943e+04 -2.15709e+03 -2.58683e+05 6.29900e+02 -1.43700e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60984e+04 -8.76014e+04 6.64287e+05 3.00271e+02 -2.16026e+02 Constr. rmsd 3.02984e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19712999 vol min/aver 0.365! load imb.: force 8.9% pme mesh/force 1.074 Step Time 19713000 39426.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60529e+03 2.45072e+04 1.77684e+04 1.51583e+02 3.34281e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61497e+04 -2.18565e+03 -2.58390e+05 6.29684e+02 -1.43421e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52744e+04 -8.81463e+04 6.64355e+05 2.95860e+02 1.53622e+02 Constr. rmsd 3.05521e-06 DD step 19713999 vol min/aver 0.368 load imb.: force 10.2% pme mesh/force 1.122 Step Time 19714000 39428.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37326e+03 2.45667e+04 1.79223e+04 1.72377e+02 3.40647e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60555e+04 -1.89610e+03 -2.58842e+05 6.38347e+02 -1.43603e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61378e+04 -8.74656e+04 6.64202e+05 3.00482e+02 4.34592e+02 Constr. rmsd 3.06188e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19714999 vol min/aver 0.372! load imb.: force 10.8% pme mesh/force 1.098 Step Time 19715000 39430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55815e+03 2.39430e+04 1.79623e+04 1.43294e+02 3.55238e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62509e+04 -2.53614e+03 -2.59126e+05 6.40013e+02 -1.44612e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58225e+04 -8.87894e+04 6.64391e+05 2.98794e+02 6.01917e+01 Constr. rmsd 2.95999e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19715999 vol min/aver 0.353! load imb.: force 8.5% pme mesh/force 1.065 Step Time 19716000 39432.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35189e+03 2.46308e+04 1.79239e+04 1.94699e+02 3.41096e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60655e+04 -1.81401e+03 -2.59658e+05 6.44447e+02 -1.44250e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48168e+04 -8.94332e+04 6.64488e+05 2.93411e+02 -2.48499e+02 Constr. rmsd 2.89945e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19716999 vol min/aver 0.354! load imb.: force 11.7% pme mesh/force 1.074 Step Time 19717000 39434.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44288e+03 2.44454e+04 1.79287e+04 1.65880e+02 3.53688e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60038e+04 -2.32683e+03 -2.58818e+05 6.87702e+02 -1.43933e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55890e+04 -8.83441e+04 6.64608e+05 2.97544e+02 3.64913e+02 Constr. rmsd 2.86454e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19717999 vol min/aver 0.343! load imb.: force 9.9% pme mesh/force 1.102 Step Time 19718000 39436.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42925e+03 2.43269e+04 1.78126e+04 1.86529e+02 3.42787e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60736e+04 -2.36636e+03 -2.58527e+05 6.88888e+02 -1.43948e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56840e+04 -8.82641e+04 6.64513e+05 2.98053e+02 -1.55334e+02 Constr. rmsd 3.02416e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19718999 vol min/aver 0.330! load imb.: force 7.2% pme mesh/force 1.112 Step Time 19719000 39438.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54540e+03 2.44607e+04 1.77608e+04 2.14394e+02 3.42605e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59930e+04 -2.30431e+03 -2.58809e+05 6.44584e+02 -1.44069e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50129e+04 -8.90557e+04 6.64659e+05 2.94461e+02 2.90653e+02 Constr. rmsd 3.04697e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19719999 vol min/aver 0.360! load imb.: force 9.9% pme mesh/force 1.072 Step Time 19720000 39440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47009e+03 2.43210e+04 1.78400e+04 2.04041e+02 3.38777e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60236e+04 -2.40547e+03 -2.58620e+05 6.42951e+02 -1.44136e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55761e+04 -8.85604e+04 6.64696e+05 2.97475e+02 6.19455e+01 Constr. rmsd 2.96605e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19720999 vol min/aver 0.350! load imb.: force 8.6% pme mesh/force 1.128 Step Time 19721000 39442.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48698e+03 2.44027e+04 1.78197e+04 1.89483e+02 3.41845e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61404e+04 -2.32733e+03 -2.58667e+05 6.08627e+02 -1.43928e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56344e+04 -8.82933e+04 6.64712e+05 2.97787e+02 3.03428e+02 Constr. rmsd 2.96991e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19721999 vol min/aver 0.356! load imb.: force 12.2% pme mesh/force 1.094 Step Time 19722000 39444.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63041e+03 2.41918e+04 1.81805e+04 1.83414e+02 3.49492e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63342e+04 -2.44768e+03 -2.59100e+05 6.34568e+02 -1.43898e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56350e+04 -8.82630e+04 6.64834e+05 2.97790e+02 4.01122e+02 Constr. rmsd 2.95352e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19722999 vol min/aver 0.349! load imb.: force 13.3% pme mesh/force 1.070 Step Time 19723000 39446.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38810e+03 2.42901e+04 1.79720e+04 2.29692e+02 3.50648e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62519e+04 -2.18183e+03 -2.59705e+05 6.26245e+02 -1.44622e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54540e+04 -8.91683e+04 6.64899e+05 2.96822e+02 -3.43677e+00 Constr. rmsd 2.97263e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19723999 vol min/aver 0.347! load imb.: force 9.2% pme mesh/force 1.086 Step Time 19724000 39448.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28049e+03 2.46050e+04 1.80178e+04 1.94230e+02 3.48909e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63052e+04 -2.08040e+03 -2.58667e+05 6.62354e+02 -1.43193e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54024e+04 -8.77906e+04 6.64888e+05 2.96545e+02 9.94561e+01 Constr. rmsd 3.00221e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19724999 vol min/aver 0.347! load imb.: force 11.3% pme mesh/force 1.030 Step Time 19725000 39450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33686e+03 2.45259e+04 1.79131e+04 1.74884e+02 3.38463e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60092e+04 -2.59168e+03 -2.58914e+05 6.03997e+02 -1.44557e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51148e+04 -8.94427e+04 6.65106e+05 2.95006e+02 3.50460e+02 Constr. rmsd 2.97116e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19725999 vol min/aver 0.329! load imb.: force 10.1% pme mesh/force 1.080 Step Time 19726000 39452.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66578e+03 2.42228e+04 1.79792e+04 1.94918e+02 3.39937e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60007e+04 -2.20537e+03 -2.59694e+05 6.16908e+02 -1.44820e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48512e+04 -8.99684e+04 6.64976e+05 2.93595e+02 1.08431e+02 Constr. rmsd 3.05128e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19726999 vol min/aver 0.340! load imb.: force 12.6% pme mesh/force 1.066 Step Time 19727000 39454.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41484e+03 2.41008e+04 1.78587e+04 2.31298e+02 3.44085e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59464e+04 -1.94398e+03 -2.59612e+05 6.37348e+02 -1.44926e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49048e+04 -9.00207e+04 6.64798e+05 2.93882e+02 1.19943e+02 Constr. rmsd 2.94621e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19727999 vol min/aver 0.330! load imb.: force 10.3% pme mesh/force 1.092 Step Time 19728000 39456.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52147e+03 2.45187e+04 1.79758e+04 2.14435e+02 3.39961e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59643e+04 -2.94293e+03 -2.58458e+05 6.74534e+02 -1.44132e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51389e+04 -8.89936e+04 6.64884e+05 2.95135e+02 -2.55346e+02 Constr. rmsd 3.16827e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19728999 vol min/aver 0.341! load imb.: force 12.3% pme mesh/force 1.111 Step Time 19729000 39458.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63754e+03 2.46441e+04 1.79216e+04 2.23026e+02 3.51271e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60044e+04 -2.16164e+03 -2.59230e+05 6.51071e+02 -1.43797e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62087e+04 -8.75886e+04 6.64919e+05 3.00861e+02 4.37497e+02 Constr. rmsd 3.05118e-06 DD step 19729999 vol min/aver 0.330 load imb.: force 9.2% pme mesh/force 1.088 Step Time 19730000 39460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42141e+03 2.44635e+04 1.79703e+04 1.55762e+02 3.46439e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60425e+04 -2.23549e+03 -2.58619e+05 6.46234e+02 -1.43691e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63063e+04 -8.73846e+04 6.64934e+05 3.01383e+02 6.54258e+01 Constr. rmsd 3.09149e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19730999 vol min/aver 0.340! load imb.: force 11.4% pme mesh/force 1.121 Step Time 19731000 39462.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53223e+03 2.44231e+04 1.79346e+04 1.58784e+02 3.47880e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62994e+04 -1.92268e+03 -2.59189e+05 6.24945e+02 -1.43660e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60032e+04 -8.76571e+04 6.64919e+05 2.99761e+02 5.71589e+01 Constr. rmsd 2.95731e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19731999 vol min/aver 0.343! load imb.: force 8.4% pme mesh/force 1.115 Step Time 19732000 39464.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43275e+03 2.45555e+04 1.78383e+04 2.29161e+02 3.43616e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57536e+04 -2.38199e+03 -2.58369e+05 6.18638e+02 -1.43887e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52460e+04 -8.86411e+04 6.64967e+05 2.95708e+02 -3.78033e+02 Constr. rmsd 2.87014e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19732999 vol min/aver 0.340! load imb.: force 10.4% pme mesh/force 1.102 Step Time 19733000 39466.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39198e+03 2.45132e+04 1.79154e+04 1.94397e+02 3.39575e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57840e+04 -3.00016e+03 -2.58155e+05 5.83051e+02 -1.44377e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51862e+04 -8.91911e+04 6.64978e+05 2.95388e+02 -3.94664e+02 Constr. rmsd 2.98238e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19733999 vol min/aver 0.358! load imb.: force 10.8% pme mesh/force 1.107 Step Time 19734000 39468.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40268e+03 2.46999e+04 1.79060e+04 1.78860e+02 3.38768e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58627e+04 -2.21242e+03 -2.58580e+05 6.33107e+02 -1.43721e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63093e+04 -8.74120e+04 6.65216e+05 3.01400e+02 -8.45105e+01 Constr. rmsd 3.13823e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19734999 vol min/aver 0.335! load imb.: force 8.7% pme mesh/force 1.090 Step Time 19735000 39470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42417e+03 2.40899e+04 1.78615e+04 1.66718e+02 3.36199e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57491e+04 -2.28102e+03 -2.59152e+05 6.43779e+02 -1.45136e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52353e+04 -8.99004e+04 6.65123e+05 2.95651e+02 -6.27428e+02 Constr. rmsd 2.88156e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19735999 vol min/aver 0.340! load imb.: force 10.8% pme mesh/force 1.105 Step Time 19736000 39472.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40667e+03 2.40165e+04 1.80206e+04 1.67115e+02 3.36567e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56287e+04 -2.34561e+03 -2.58970e+05 6.30721e+02 -1.45080e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52012e+04 -8.98786e+04 6.65307e+05 2.95469e+02 -1.93682e+02 Constr. rmsd 2.90456e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19736999 vol min/aver 0.351! load imb.: force 9.3% pme mesh/force 1.068 Step Time 19737000 39474.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51794e+03 2.41344e+04 1.79185e+04 2.02972e+02 3.41763e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57729e+04 -2.09890e+03 -2.58986e+05 6.32532e+02 -1.44488e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47679e+04 -8.97205e+04 6.65276e+05 2.93149e+02 3.33836e+02 Constr. rmsd 3.01388e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19737999 vol min/aver 0.348! load imb.: force 10.4% pme mesh/force 1.071 Step Time 19738000 39476.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51540e+03 2.42131e+04 1.78844e+04 2.17653e+02 3.46982e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57724e+04 -2.23060e+03 -2.58854e+05 5.93019e+02 -1.44419e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52743e+04 -8.91445e+04 6.65274e+05 2.95860e+02 -1.08970e+01 Constr. rmsd 3.00317e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19738999 vol min/aver 0.346! load imb.: force 12.3% pme mesh/force 1.097 Step Time 19739000 39478.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51134e+03 2.41606e+04 1.78226e+04 1.86861e+02 3.41463e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59261e+04 -1.24515e+03 -2.58871e+05 6.11486e+02 -1.43482e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60886e+04 -8.73938e+04 6.65198e+05 3.00219e+02 6.95793e+02 Constr. rmsd 3.17967e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19739999 vol min/aver 0.347! load imb.: force 10.1% pme mesh/force 1.118 Step Time 19740000 39480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36514e+03 2.43682e+04 1.79158e+04 1.73793e+02 3.47000e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58083e+04 -2.45779e+03 -2.57523e+05 6.23560e+02 -1.43256e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53673e+04 -8.78884e+04 6.65209e+05 2.96358e+02 4.08440e+02 Constr. rmsd 3.07428e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19740999 vol min/aver 0.378! load imb.: force 9.0% pme mesh/force 1.106 Step Time 19741000 39482.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54387e+03 2.45459e+04 1.77800e+04 2.10105e+02 3.44028e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58303e+04 -2.18564e+03 -2.58216e+05 6.38650e+02 -1.43412e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55042e+04 -8.79082e+04 6.65399e+05 2.97090e+02 2.82178e+02 Constr. rmsd 2.91412e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19741999 vol min/aver 0.363! load imb.: force 10.1% pme mesh/force 1.097 Step Time 19742000 39484.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49351e+03 2.46697e+04 1.81433e+04 1.86175e+02 3.52221e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61482e+04 -2.43311e+03 -2.58194e+05 6.28831e+02 -1.42836e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63430e+04 -8.64925e+04 6.65404e+05 3.01580e+02 2.03087e+02 Constr. rmsd 2.93519e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19742999 vol min/aver 0.351! load imb.: force 9.0% pme mesh/force 1.103 Step Time 19743000 39486.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43011e+03 2.44816e+04 1.80789e+04 2.09936e+02 3.37414e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57136e+04 -2.41439e+03 -2.58023e+05 6.63477e+02 -1.43486e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58758e+04 -8.76098e+04 6.65453e+05 2.99079e+02 -1.30665e+02 Constr. rmsd 3.03503e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19743999 vol min/aver 0.349! load imb.: force 12.8% pme mesh/force 1.075 Step Time 19744000 39488.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63244e+03 2.41021e+04 1.80501e+04 2.20303e+02 3.62862e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59754e+04 -2.88329e+03 -2.58076e+05 6.37456e+02 -1.43712e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50549e+04 -8.86575e+04 6.65522e+05 2.94685e+02 -3.02761e+02 Constr. rmsd 2.97822e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19744999 vol min/aver 0.347! load imb.: force 10.0% pme mesh/force 1.041 Step Time 19745000 39490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50777e+03 2.42003e+04 1.78774e+04 1.91635e+02 3.56089e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56552e+04 -1.93260e+03 -2.58604e+05 6.19480e+02 -1.43924e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48585e+04 -8.90654e+04 6.65571e+05 2.93634e+02 4.21881e+02 Constr. rmsd 2.93475e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19745999 vol min/aver 0.346! load imb.: force 11.2% pme mesh/force 1.106 Step Time 19746000 39492.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48849e+03 2.42788e+04 1.78304e+04 1.95189e+02 3.43939e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55637e+04 -2.25824e+03 -2.58669e+05 6.22619e+02 -1.44509e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46124e+04 -8.98964e+04 6.65597e+05 2.92317e+02 -7.80072e+01 Constr. rmsd 2.92711e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19746999 vol min/aver 0.356! load imb.: force 9.6% pme mesh/force 1.108 Step Time 19747000 39494.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43981e+03 2.40824e+04 1.79347e+04 1.89186e+02 3.42873e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57888e+04 -1.40378e+03 -2.59683e+05 6.31701e+02 -1.44591e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47231e+04 -8.98681e+04 6.65580e+05 2.92909e+02 5.02717e+02 Constr. rmsd 2.91705e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19747999 vol min/aver 0.352! load imb.: force 10.1% pme mesh/force 1.094 Step Time 19748000 39496.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35914e+03 2.46650e+04 1.80052e+04 1.74202e+02 3.57601e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58630e+04 -1.90271e+03 -2.59580e+05 6.17986e+02 -1.44222e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48877e+04 -8.93340e+04 6.65705e+05 2.93790e+02 3.60401e+02 Constr. rmsd 2.99893e-06 DD step 19748999 vol min/aver 0.358 load imb.: force 12.0% pme mesh/force 1.079 Step Time 19749000 39498.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34781e+03 2.41593e+04 1.80250e+04 1.99324e+02 3.41691e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57082e+04 -1.89514e+03 -2.59663e+05 6.16871e+02 -1.45085e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44459e+04 -9.06392e+04 6.65740e+05 2.91426e+02 7.17909e+01 Constr. rmsd 2.96020e-06 DD step 19749999 vol min/aver 0.350 load imb.: force 9.4% pme mesh/force 1.103 Step Time 19750000 39500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35706e+03 2.44636e+04 1.79735e+04 2.04204e+02 3.46993e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57734e+04 -2.50324e+03 -2.58665e+05 6.26983e+02 -1.44300e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56861e+04 -8.86136e+04 6.65842e+05 2.98064e+02 1.09651e+01 Constr. rmsd 2.98306e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19750999 vol min/aver 0.327! load imb.: force 12.1% pme mesh/force 1.085 Step Time 19751000 39502.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50218e+03 2.44315e+04 1.79735e+04 1.68081e+02 3.44001e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59196e+04 -2.10247e+03 -2.58857e+05 6.16384e+02 -1.43908e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51022e+04 -8.88062e+04 6.65850e+05 2.94939e+02 8.92282e+01 Constr. rmsd 3.03158e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19751999 vol min/aver 0.338! load imb.: force 9.6% pme mesh/force 1.107 Step Time 19752000 39504.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61704e+03 2.44009e+04 1.79642e+04 1.75086e+02 3.44219e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57332e+04 -2.56752e+03 -2.58410e+05 6.26962e+02 -1.44018e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58151e+04 -8.82033e+04 6.65920e+05 2.98755e+02 -4.02674e+02 Constr. rmsd 3.17990e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19752999 vol min/aver 0.356! load imb.: force 11.0% pme mesh/force 1.089 Step Time 19753000 39506.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44456e+03 2.46248e+04 1.80966e+04 1.96613e+02 3.39326e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57693e+04 -2.50815e+03 -2.58587e+05 5.87013e+02 -1.43983e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47549e+04 -8.92281e+04 6.65891e+05 2.93080e+02 -3.35343e+02 Constr. rmsd 3.03623e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19753999 vol min/aver 0.359! load imb.: force 12.8% pme mesh/force 1.101 Step Time 19754000 39508.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47515e+03 2.42734e+04 1.80298e+04 1.86272e+02 3.46800e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60446e+04 -2.04095e+03 -2.58801e+05 6.30141e+02 -1.43734e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55927e+04 -8.81418e+04 6.65972e+05 2.97564e+02 6.91072e+02 Constr. rmsd 2.97316e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19754999 vol min/aver 0.359! load imb.: force 8.7% pme mesh/force 1.087 Step Time 19755000 39510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40951e+03 2.43424e+04 1.81105e+04 1.90688e+02 3.46863e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58639e+04 -2.34913e+03 -2.59520e+05 6.48998e+02 -1.44834e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58686e+04 -8.89655e+04 6.66015e+05 2.99041e+02 1.25220e+02 Constr. rmsd 2.94807e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19755999 vol min/aver 0.354! load imb.: force 8.8% pme mesh/force 1.090 Step Time 19756000 39512.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65437e+03 2.43874e+04 1.80033e+04 1.91670e+02 3.37850e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60174e+04 -2.89479e+03 -2.58334e+05 5.87927e+02 -1.44008e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59906e+04 -8.80175e+04 6.66175e+05 2.99694e+02 -1.09938e+02 Constr. rmsd 3.15169e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19756999 vol min/aver 0.371! load imb.: force 10.7% pme mesh/force 1.110 Step Time 19757000 39514.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31608e+03 2.44654e+04 1.81788e+04 2.09132e+02 3.43630e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57671e+04 -2.25592e+03 -2.59020e+05 6.48977e+02 -1.44254e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56866e+04 -8.85674e+04 6.66084e+05 2.98067e+02 -7.28630e+01 Constr. rmsd 2.99753e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19757999 vol min/aver 0.328! load imb.: force 11.7% pme mesh/force 1.074 Step Time 19758000 39516.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58969e+03 2.45473e+04 1.79465e+04 1.90537e+02 3.46280e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62742e+04 -1.97687e+03 -2.59258e+05 5.63273e+02 -1.43660e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46571e+04 -8.90032e+04 6.66118e+05 2.92556e+02 2.13330e+02 Constr. rmsd 2.99801e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19758999 vol min/aver 0.340! load imb.: force 10.6% pme mesh/force 1.136 Step Time 19759000 39518.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64260e+03 2.47365e+04 1.79543e+04 1.92270e+02 3.41689e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59982e+04 -1.91231e+03 -2.59840e+05 6.30055e+02 -1.44182e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44128e+04 -8.97692e+04 6.66211e+05 2.91249e+02 -5.53454e+00 Constr. rmsd 2.93933e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19759999 vol min/aver 0.358! load imb.: force 10.1% pme mesh/force 1.065 Step Time 19760000 39520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38100e+03 2.38906e+04 1.78398e+04 1.96890e+02 3.41148e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61282e+04 -1.92076e+03 -2.59304e+05 6.50367e+02 -1.44726e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61844e+04 -8.85415e+04 6.66243e+05 3.00731e+02 4.72561e+02 Constr. rmsd 3.09578e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19760999 vol min/aver 0.353! load imb.: force 11.0% pme mesh/force 1.087 Step Time 19761000 39522.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35273e+03 2.46732e+04 1.78029e+04 1.91826e+02 3.42204e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59392e+04 -1.76127e+03 -2.59510e+05 6.33941e+02 -1.44255e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50526e+04 -8.92027e+04 6.66182e+05 2.94673e+02 4.71258e+02 Constr. rmsd 2.98633e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19761999 vol min/aver 0.354! load imb.: force 10.9% pme mesh/force 1.088 Step Time 19762000 39524.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54256e+03 2.41247e+04 1.79639e+04 1.77838e+02 3.49630e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60603e+04 -2.35565e+03 -2.59200e+05 6.43290e+02 -1.44547e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55425e+04 -8.90044e+04 6.66262e+05 2.97295e+02 6.69817e+01 Constr. rmsd 3.00479e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19762999 vol min/aver 0.345! load imb.: force 10.6% pme mesh/force 1.081 Step Time 19763000 39526.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52640e+03 2.39059e+04 1.80294e+04 1.70978e+02 3.42189e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57848e+04 -2.24840e+03 -2.58643e+05 6.17988e+02 -1.44434e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52422e+04 -8.91921e+04 6.66284e+05 2.95688e+02 3.03648e+02 Constr. rmsd 2.94069e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19763999 vol min/aver 0.360! load imb.: force 7.9% pme mesh/force 1.086 Step Time 19764000 39528.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41555e+03 2.42882e+04 1.80779e+04 1.56879e+02 3.53581e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57734e+04 -1.67167e+03 -2.59491e+05 6.15029e+02 -1.44300e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46722e+04 -8.96273e+04 6.66287e+05 2.92637e+02 3.07362e+02 Constr. rmsd 2.88352e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19764999 vol min/aver 0.341! load imb.: force 8.3% pme mesh/force 1.062 Step Time 19765000 39530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38974e+03 2.43090e+04 1.81054e+04 1.64102e+02 3.45558e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56472e+04 -1.38856e+03 -2.60033e+05 6.07644e+02 -1.44743e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53975e+04 -8.93451e+04 6.66363e+05 2.96519e+02 5.84419e+02 Constr. rmsd 2.93281e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19765999 vol min/aver 0.340! load imb.: force 12.4% pme mesh/force 1.105 Step Time 19766000 39532.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42124e+03 2.46811e+04 1.78053e+04 1.85797e+02 3.41798e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58976e+04 -2.37657e+03 -2.58292e+05 6.33391e+02 -1.43626e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51418e+04 -8.84844e+04 6.66370e+05 2.95151e+02 2.31688e+02 Constr. rmsd 3.07850e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19766999 vol min/aver 0.349! load imb.: force 14.6% pme mesh/force 1.113 Step Time 19767000 39534.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58070e+03 2.39330e+04 1.80385e+04 1.70322e+02 3.40432e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56003e+04 -2.40579e+03 -2.58322e+05 6.02176e+02 -1.44398e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57778e+04 -8.86202e+04 6.66372e+05 2.98555e+02 -1.31733e+02 Constr. rmsd 3.05760e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19767999 vol min/aver 0.347! load imb.: force 8.7% pme mesh/force 1.084 Step Time 19768000 39536.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28655e+03 2.38868e+04 1.79171e+04 1.52143e+02 3.44634e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56488e+04 -2.21990e+03 -2.58910e+05 5.99415e+02 -1.45193e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59184e+04 -8.92742e+04 6.66299e+05 2.99308e+02 4.22753e+02 Constr. rmsd 3.04148e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19768999 vol min/aver 0.362! load imb.: force 13.6% pme mesh/force 1.078 Step Time 19769000 39538.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43787e+03 2.42390e+04 1.79435e+04 1.98162e+02 3.44373e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57184e+04 -1.71327e+03 -2.59272e+05 6.39657e+02 -1.44365e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59735e+04 -8.83912e+04 6.66245e+05 2.99602e+02 -9.99664e+00 Constr. rmsd 3.03047e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19769999 vol min/aver 0.340! load imb.: force 9.6% pme mesh/force 1.054 Step Time 19770000 39540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51473e+03 2.42788e+04 1.77682e+04 2.01277e+02 3.47594e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55739e+04 -2.15595e+03 -2.58738e+05 6.26199e+02 -1.44455e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53217e+04 -8.91331e+04 6.66302e+05 2.96113e+02 -8.65313e+01 Constr. rmsd 2.92894e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19770999 vol min/aver 0.361! load imb.: force 10.6% pme mesh/force 1.081 Step Time 19771000 39542.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52715e+03 2.44534e+04 1.79619e+04 1.57672e+02 3.35255e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57004e+04 -2.05760e+03 -2.58196e+05 6.20681e+02 -1.43480e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52543e+04 -8.82253e+04 6.66401e+05 2.95753e+02 -1.11345e+02 Constr. rmsd 2.98555e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19771999 vol min/aver 0.349! load imb.: force 11.4% pme mesh/force 1.128 Step Time 19772000 39544.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30582e+03 2.44579e+04 1.80173e+04 1.50168e+02 3.51200e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57557e+04 -2.30798e+03 -2.58522e+05 6.58331e+02 -1.43972e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53438e+04 -8.86285e+04 6.66316e+05 2.96232e+02 -2.90082e+01 Constr. rmsd 3.02389e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19772999 vol min/aver 0.321! load imb.: force 12.7% pme mesh/force 1.083 Step Time 19773000 39546.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55734e+03 2.41081e+04 1.79735e+04 1.78624e+02 3.47299e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58754e+04 -2.44524e+03 -2.58965e+05 6.67461e+02 -1.44577e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52009e+04 -8.93761e+04 6.66501e+05 2.95467e+02 -1.48380e+01 Constr. rmsd 3.08403e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19773999 vol min/aver 0.345! load imb.: force 9.6% pme mesh/force 1.072 Step Time 19774000 39548.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58846e+03 2.46832e+04 1.78831e+04 1.67519e+02 3.57002e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62565e+04 -1.82766e+03 -2.58673e+05 5.90215e+02 -1.42762e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54028e+04 -8.73591e+04 6.66501e+05 2.96548e+02 5.19631e+02 Constr. rmsd 2.98662e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19774999 vol min/aver 0.337! load imb.: force 14.5% pme mesh/force 1.065 Step Time 19775000 39550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43355e+03 2.44583e+04 1.79444e+04 1.76153e+02 3.46594e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56998e+04 -1.78721e+03 -2.58802e+05 6.02784e+02 -1.43808e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53297e+04 -8.84786e+04 6.66503e+05 2.96156e+02 2.10999e+02 Constr. rmsd 3.06291e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19775999 vol min/aver 0.341! load imb.: force 9.2% pme mesh/force 1.100 Step Time 19776000 39552.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60775e+03 2.42531e+04 1.79586e+04 1.93002e+02 3.42648e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56772e+04 -2.73655e+03 -2.57905e+05 6.45787e+02 -1.43879e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63367e+04 -8.75427e+04 6.66435e+05 3.01546e+02 7.24090e+01 Constr. rmsd 3.12944e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19776999 vol min/aver 0.319! load imb.: force 10.0% pme mesh/force 1.104 Step Time 19777000 39554.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49266e+03 2.46271e+04 1.77776e+04 1.80564e+02 3.37350e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57668e+04 -1.88952e+03 -2.58544e+05 6.20856e+02 -1.43594e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57847e+04 -8.78096e+04 6.66470e+05 2.98592e+02 4.27764e+02 Constr. rmsd 3.05146e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19777999 vol min/aver 0.339! load imb.: force 12.0% pme mesh/force 1.096 Step Time 19778000 39556.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57655e+03 2.46076e+04 1.80256e+04 2.09044e+02 3.36830e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57328e+04 -2.48535e+03 -2.58308e+05 6.09669e+02 -1.43664e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51382e+04 -8.85261e+04 6.66657e+05 2.95132e+02 -3.00023e+02 Constr. rmsd 2.93136e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19778999 vol min/aver 0.330! load imb.: force 10.6% pme mesh/force 1.111 Step Time 19779000 39558.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45452e+03 2.45086e+04 1.79338e+04 1.74898e+02 3.37308e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59277e+04 -2.64412e+03 -2.58696e+05 6.38302e+02 -1.44329e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47772e+04 -8.95516e+04 6.66578e+05 2.93199e+02 -3.01266e+02 Constr. rmsd 3.03929e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19779999 vol min/aver 0.332! load imb.: force 9.6% pme mesh/force 1.112 Step Time 19780000 39560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53794e+03 2.42784e+04 1.77901e+04 1.82133e+02 3.32634e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61080e+04 -2.39394e+03 -2.58466e+05 6.27744e+02 -1.44009e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53296e+04 -8.86797e+04 6.66783e+05 2.96156e+02 -2.76904e+02 Constr. rmsd 3.00776e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19780999 vol min/aver 0.334! load imb.: force 12.8% pme mesh/force 1.060 Step Time 19781000 39562.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47141e+03 2.44123e+04 1.79169e+04 1.96297e+02 3.45208e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62002e+04 -1.95182e+03 -2.59358e+05 6.14717e+02 -1.44045e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51361e+04 -8.89092e+04 6.66770e+05 2.95120e+02 -3.90693e+02 Constr. rmsd 2.92159e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19781999 vol min/aver 0.348! load imb.: force 10.5% pme mesh/force 1.105 Step Time 19782000 39564.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37661e+03 2.41845e+04 1.77286e+04 1.78187e+02 3.58723e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65112e+04 -2.22158e+03 -2.58940e+05 5.93473e+02 -1.44002e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52070e+04 -8.87952e+04 6.66688e+05 2.95500e+02 4.90371e+02 Constr. rmsd 2.97841e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19782999 vol min/aver 0.332! load imb.: force 8.6% pme mesh/force 1.123 Step Time 19783000 39566.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57099e+03 2.43347e+04 1.78429e+04 2.26332e+02 3.40190e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61487e+04 -2.34872e+03 -2.58357e+05 6.42696e+02 -1.43538e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52977e+04 -8.82403e+04 6.66648e+05 2.95985e+02 -4.29896e+02 Constr. rmsd 3.07615e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19783999 vol min/aver 0.340! load imb.: force 10.8% pme mesh/force 1.114 Step Time 19784000 39568.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51883e+03 2.44408e+04 1.80278e+04 2.22281e+02 3.51263e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60439e+04 -1.91348e+03 -2.58414e+05 6.13083e+02 -1.42948e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46742e+04 -8.82742e+04 6.66721e+05 2.92648e+02 1.38329e+02 Constr. rmsd 3.19830e-06 DD step 19784999 vol min/aver 0.339 load imb.: force 10.1% pme mesh/force 1.091 Step Time 19785000 39570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57992e+03 2.40413e+04 1.78972e+04 1.66443e+02 3.42130e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63863e+04 -2.21685e+03 -2.58598e+05 6.57839e+02 -1.43665e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48207e+04 -8.88442e+04 6.66710e+05 2.93432e+02 -2.49940e+02 Constr. rmsd 3.04110e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19785999 vol min/aver 0.340! load imb.: force 9.8% pme mesh/force 1.062 Step Time 19786000 39572.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38089e+03 2.42095e+04 1.82017e+04 2.18901e+02 3.46473e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60169e+04 -2.22182e+03 -2.58707e+05 6.50176e+02 -1.43786e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57432e+04 -8.80433e+04 6.66837e+05 2.98370e+02 -4.85058e+01 Constr. rmsd 2.96477e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19786999 vol min/aver 0.356! load imb.: force 8.8% pme mesh/force 1.102 Step Time 19787000 39574.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50453e+03 2.42469e+04 1.80422e+04 1.87894e+02 3.47813e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60543e+04 -1.98649e+03 -2.59218e+05 6.46277e+02 -1.44044e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50002e+04 -8.90438e+04 6.66895e+05 2.94393e+02 1.54114e+01 Constr. rmsd 2.94767e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19787999 vol min/aver 0.370! load imb.: force 8.5% pme mesh/force 1.099 Step Time 19788000 39576.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37888e+03 2.42700e+04 1.80374e+04 2.16720e+02 3.50831e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58787e+04 -2.03691e+03 -2.59165e+05 6.27128e+02 -1.44285e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52810e+04 -8.90036e+04 6.67165e+05 2.95896e+02 7.44294e+02 Constr. rmsd 2.99906e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19788999 vol min/aver 0.358! load imb.: force 9.3% pme mesh/force 1.068 Step Time 19789000 39578.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28744e+03 2.42861e+04 1.78292e+04 1.74508e+02 3.40008e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57794e+04 -1.99565e+03 -2.58901e+05 6.22036e+02 -1.44518e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49272e+04 -8.95907e+04 6.67100e+05 2.94002e+02 -1.60063e+02 Constr. rmsd 2.86970e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19789999 vol min/aver 0.342! load imb.: force 11.3% pme mesh/force 1.057 Step Time 19790000 39580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41452e+03 2.42864e+04 1.79831e+04 2.04958e+02 3.47793e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61861e+04 -2.15690e+03 -2.59091e+05 5.87993e+02 -1.44107e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53073e+04 -8.87998e+04 6.67112e+05 2.96036e+02 8.74728e+01 Constr. rmsd 2.93548e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19790999 vol min/aver 0.347! load imb.: force 11.3% pme mesh/force 1.083 Step Time 19791000 39582.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56071e+03 2.43304e+04 1.77726e+04 1.76994e+02 3.40880e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60647e+04 -2.50791e+03 -2.59045e+05 6.37526e+02 -1.44601e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45987e+04 -9.00025e+04 6.67232e+05 2.92243e+02 -2.30442e+02 Constr. rmsd 2.99124e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19791999 vol min/aver 0.348! load imb.: force 10.7% pme mesh/force 1.095 Step Time 19792000 39584.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43094e+03 2.39082e+04 1.78254e+04 1.71075e+02 3.41287e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60266e+04 -2.36752e+03 -2.59023e+05 6.61684e+02 -1.44954e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46292e+04 -9.03247e+04 6.67341e+05 2.92407e+02 1.19069e+02 Constr. rmsd 2.87338e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19792999 vol min/aver 0.343! load imb.: force 8.5% pme mesh/force 1.144 Step Time 19793000 39586.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41086e+03 2.47155e+04 1.77626e+04 1.78650e+02 3.57493e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61187e+04 -2.84646e+03 -2.58669e+05 6.14246e+02 -1.44140e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47256e+04 -8.94146e+04 6.67505e+05 2.92923e+02 4.74132e+02 Constr. rmsd 2.78162e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19793999 vol min/aver 0.357! load imb.: force 7.9% pme mesh/force 1.096 Step Time 19794000 39588.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47506e+03 2.41257e+04 1.80092e+04 1.78689e+02 3.32555e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57973e+04 -2.69215e+03 -2.58754e+05 6.42104e+02 -1.44892e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57311e+04 -8.91611e+04 6.67322e+05 2.98305e+02 -2.47210e+02 Constr. rmsd 2.95579e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19794999 vol min/aver 0.332! load imb.: force 11.7% pme mesh/force 1.085 Step Time 19795000 39590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56008e+03 2.46489e+04 1.79558e+04 1.89174e+02 3.44550e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60554e+04 -2.38585e+03 -2.58547e+05 6.30315e+02 -1.43447e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60324e+04 -8.74149e+04 6.67420e+05 2.99918e+02 2.65561e+02 Constr. rmsd 3.10065e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19795999 vol min/aver 0.361! load imb.: force 11.2% pme mesh/force 1.102 Step Time 19796000 39592.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59159e+03 2.42232e+04 1.80241e+04 2.06818e+02 3.41895e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59664e+04 -2.46058e+03 -2.58731e+05 6.09177e+02 -1.44151e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51430e+04 -8.90080e+04 6.67456e+05 2.95157e+02 -3.66754e+01 Constr. rmsd 3.02855e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19796999 vol min/aver 0.361! load imb.: force 8.0% pme mesh/force 1.122 Step Time 19797000 39594.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40410e+03 2.41335e+04 1.80733e+04 1.54234e+02 3.45310e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60041e+04 -2.40175e+03 -2.59370e+05 6.07204e+02 -1.44942e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51061e+04 -8.98360e+04 6.67439e+05 2.94960e+02 -3.06722e+01 Constr. rmsd 2.90768e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19797999 vol min/aver 0.366! load imb.: force 10.1% pme mesh/force 1.132 Step Time 19798000 39596.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44035e+03 2.40749e+04 1.78837e+04 1.90343e+02 3.49491e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61523e+04 -2.07688e+03 -2.58924e+05 6.14083e+02 -1.44150e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54321e+04 -8.87180e+04 6.67586e+05 2.96705e+02 6.61296e+02 Constr. rmsd 3.01484e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19798999 vol min/aver 0.358! load imb.: force 10.6% pme mesh/force 1.112 Step Time 19799000 39598.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51482e+03 2.46764e+04 1.79576e+04 1.52519e+02 3.42483e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57592e+04 -1.61515e+03 -2.59140e+05 6.54265e+02 -1.43616e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52009e+04 -8.84148e+04 6.67608e+05 2.95467e+02 6.43599e+02 Constr. rmsd 3.01456e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19799999 vol min/aver 0.358! load imb.: force 9.6% pme mesh/force 1.122 Step Time 19800000 39600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39709e+03 2.41865e+04 1.79160e+04 2.02124e+02 3.35460e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59970e+04 -1.87472e+03 -2.59590e+05 5.95811e+02 -1.44816e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51285e+04 -8.96874e+04 6.67556e+05 2.95079e+02 3.05578e+02 Constr. rmsd 2.99674e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19800999 vol min/aver 0.339! load imb.: force 9.2% pme mesh/force 1.130 Step Time 19801000 39602.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54397e+03 2.45754e+04 1.78077e+04 1.94973e+02 3.40642e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58196e+04 -2.17759e+03 -2.58848e+05 6.35877e+02 -1.44041e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49591e+04 -8.90822e+04 6.67570e+05 2.94172e+02 1.59101e+02 Constr. rmsd 2.89942e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19801999 vol min/aver 0.355! load imb.: force 11.3% pme mesh/force 1.110 Step Time 19802000 39604.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59507e+03 2.43115e+04 1.79974e+04 1.60236e+02 3.40527e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58949e+04 -2.29518e+03 -2.58582e+05 6.45420e+02 -1.43868e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50407e+04 -8.88270e+04 6.67729e+05 2.94609e+02 3.61321e+02 Constr. rmsd 3.08851e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19802999 vol min/aver 0.342! load imb.: force 18.1% pme mesh/force 1.028 Step Time 19803000 39606.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34674e+03 2.42598e+04 1.80335e+04 2.02629e+02 3.39599e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57156e+04 -2.24588e+03 -2.58559e+05 5.96181e+02 -1.44254e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52111e+04 -8.90431e+04 6.67662e+05 2.95521e+02 3.08536e+02 Constr. rmsd 2.99110e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19803999 vol min/aver 0.350! load imb.: force 10.0% pme mesh/force 1.115 Step Time 19804000 39608.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64203e+03 2.43397e+04 1.79330e+04 1.81580e+02 3.47143e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58044e+04 -2.48559e+03 -2.58657e+05 6.39596e+02 -1.44131e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51132e+04 -8.90182e+04 6.67689e+05 2.94997e+02 9.92782e+01 Constr. rmsd 2.92803e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19804999 vol min/aver 0.343! load imb.: force 11.5% pme mesh/force 1.109 Step Time 19805000 39610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58232e+03 2.42997e+04 1.79906e+04 1.97035e+02 3.49302e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58508e+04 -2.57557e+03 -2.58684e+05 6.18181e+02 -1.44228e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51923e+04 -8.90355e+04 6.67688e+05 2.95421e+02 4.39517e+01 Constr. rmsd 3.00817e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19805999 vol min/aver 0.338! load imb.: force 12.8% pme mesh/force 1.093 Step Time 19806000 39612.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38798e+03 2.42591e+04 1.79900e+04 2.05322e+02 3.43020e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59331e+04 -2.16383e+03 -2.59132e+05 6.31423e+02 -1.44459e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47216e+04 -8.97371e+04 6.67711e+05 2.92901e+02 2.45129e+02 Constr. rmsd 3.00940e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19806999 vol min/aver 0.333! load imb.: force 10.2% pme mesh/force 1.112 Step Time 19807000 39614.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35628e+03 2.43068e+04 1.78709e+04 2.05712e+02 3.49760e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59689e+04 -1.30342e+03 -2.59689e+05 6.71721e+02 -1.44114e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52276e+04 -8.88866e+04 6.67751e+05 2.95610e+02 3.57891e+02 Constr. rmsd 2.97052e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19807999 vol min/aver 0.347! load imb.: force 9.6% pme mesh/force 1.126 Step Time 19808000 39616.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48777e+03 2.42707e+04 1.81287e+04 2.13734e+02 3.41494e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60045e+04 -1.97983e+03 -2.58860e+05 6.05393e+02 -1.43714e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61028e+04 -8.76110e+04 6.67726e+05 3.00294e+02 -7.66275e+01 Constr. rmsd 3.08410e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19808999 vol min/aver 0.362! load imb.: force 9.8% pme mesh/force 1.137 Step Time 19809000 39618.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46087e+03 2.43384e+04 1.80932e+04 2.21909e+02 3.41350e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60371e+04 -2.11178e+03 -2.59236e+05 6.03422e+02 -1.44180e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57696e+04 -8.84100e+04 6.67790e+05 2.98511e+02 -4.31002e+01 Constr. rmsd 2.91489e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19809999 vol min/aver 0.355! load imb.: force 8.3% pme mesh/force 1.063 Step Time 19810000 39620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59219e+03 2.45519e+04 1.78716e+04 1.65497e+02 3.26495e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57464e+04 -1.88387e+03 -2.58350e+05 6.48535e+02 -1.43392e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53755e+04 -8.80169e+04 6.67799e+05 2.96401e+02 -1.42907e+02 Constr. rmsd 3.01497e-06 DD step 19810999 vol min/aver 0.354 load imb.: force 9.9% pme mesh/force 1.110 Step Time 19811000 39622.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62584e+03 2.44000e+04 1.82170e+04 1.99740e+02 3.52282e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61282e+04 -2.83095e+03 -2.58209e+05 6.65579e+02 -1.43281e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56664e+04 -8.76143e+04 6.67828e+05 2.97958e+02 -2.19054e+02 Constr. rmsd 3.02239e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19811999 vol min/aver 0.356! load imb.: force 14.1% pme mesh/force 1.036 Step Time 19812000 39624.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42676e+03 2.44907e+04 1.79425e+04 1.86357e+02 3.35492e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55448e+04 -1.96659e+03 -2.58329e+05 6.77597e+02 -1.43672e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57201e+04 -8.79519e+04 6.67782e+05 2.98246e+02 7.30240e+01 Constr. rmsd 3.02058e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19812999 vol min/aver 0.353! load imb.: force 7.8% pme mesh/force 1.114 Step Time 19813000 39626.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60690e+03 2.46993e+04 1.79122e+04 1.92518e+02 3.39365e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56150e+04 -2.43465e+03 -2.57853e+05 6.02614e+02 -1.43265e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50198e+04 -8.82454e+04 6.67803e+05 2.94497e+02 -1.24601e+02 Constr. rmsd 2.95901e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19813999 vol min/aver 0.319! load imb.: force 10.5% pme mesh/force 1.080 Step Time 19814000 39628.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61763e+03 2.45992e+04 1.79721e+04 1.94689e+02 3.45590e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57480e+04 -2.85664e+03 -2.57552e+05 6.66994e+02 -1.43154e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56291e+04 -8.75247e+04 6.67932e+05 2.97759e+02 5.98693e+01 Constr. rmsd 2.97891e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19814999 vol min/aver 0.338! load imb.: force 9.2% pme mesh/force 1.116 Step Time 19815000 39630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58085e+03 2.41865e+04 1.78698e+04 1.79866e+02 3.45782e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58132e+04 -2.90501e+03 -2.56580e+05 6.05804e+02 -1.42791e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55139e+04 -8.72773e+04 6.67768e+05 2.97142e+02 2.15665e+02 Constr. rmsd 2.93180e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19815999 vol min/aver 0.323! load imb.: force 10.4% pme mesh/force 1.084 Step Time 19816000 39632.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52761e+03 2.44123e+04 1.80073e+04 1.70449e+02 3.40957e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56213e+04 -2.48820e+03 -2.57561e+05 6.16750e+02 -1.43284e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53223e+04 -8.79617e+04 6.67918e+05 2.96116e+02 -1.00297e+02 Constr. rmsd 3.03613e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19816999 vol min/aver 0.346! load imb.: force 10.3% pme mesh/force 1.120 Step Time 19817000 39634.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61245e+03 2.42904e+04 1.80396e+04 1.89948e+02 3.41983e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55975e+04 -2.42691e+03 -2.57797e+05 6.26528e+02 -1.43448e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50989e+04 -8.83490e+04 6.67889e+05 2.94921e+02 -2.90658e+02 Constr. rmsd 3.04453e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19817999 vol min/aver 0.336! load imb.: force 11.8% pme mesh/force 1.128 Step Time 19818000 39636.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55587e+03 2.43645e+04 1.79416e+04 1.92778e+02 3.39608e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57210e+04 -1.95482e+03 -2.58735e+05 5.85279e+02 -1.43933e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56248e+04 -8.83082e+04 6.68029e+05 2.97736e+02 -1.92998e+02 Constr. rmsd 2.99398e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19818999 vol min/aver 0.335! load imb.: force 9.6% pme mesh/force 1.090 Step Time 19819000 39638.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62163e+03 2.40684e+04 1.79933e+04 1.60823e+02 3.48074e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56113e+04 -1.99339e+03 -2.58178e+05 6.32467e+02 -1.43603e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47316e+04 -8.88714e+04 6.67863e+05 2.92955e+02 -4.45467e+02 Constr. rmsd 3.07653e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19819999 vol min/aver 0.342! load imb.: force 12.7% pme mesh/force 1.079 Step Time 19820000 39640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34768e+03 2.38863e+04 1.81848e+04 1.98417e+02 3.43120e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56470e+04 -2.52832e+03 -2.57693e+05 6.40475e+02 -1.43885e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47001e+04 -8.91848e+04 6.68111e+05 2.92786e+02 -1.65389e+02 Constr. rmsd 3.09894e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19820999 vol min/aver 0.352! load imb.: force 9.1% pme mesh/force 1.120 Step Time 19821000 39642.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45207e+03 2.44304e+04 1.81533e+04 2.10352e+02 3.50432e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55533e+04 -2.12116e+03 -2.58120e+05 6.28053e+02 -1.43309e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47454e+04 -8.85639e+04 6.68146e+05 2.93029e+02 1.07702e+02 Constr. rmsd 2.91837e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19821999 vol min/aver 0.343! load imb.: force 9.5% pme mesh/force 1.098 Step Time 19822000 39644.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44916e+03 2.38126e+04 1.80444e+04 1.96988e+02 3.52391e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59664e+04 -1.85828e+03 -2.59414e+05 6.28356e+02 -1.44651e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48144e+04 -8.98365e+04 6.68321e+05 2.93398e+02 3.98048e+02 Constr. rmsd 2.98059e-06 DD step 19822999 vol min/aver 0.358 load imb.: force 9.4% pme mesh/force 1.078 Step Time 19823000 39646.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23122e+03 2.41118e+04 1.79802e+04 1.83403e+02 3.55533e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55803e+04 -2.39772e+03 -2.58817e+05 5.97800e+02 -1.44974e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48319e+04 -9.01425e+04 6.68370e+05 2.93492e+02 -5.22085e+01 Constr. rmsd 2.95226e-06 DD step 19823999 vol min/aver 0.351 load imb.: force 14.0% pme mesh/force 1.100 Step Time 19824000 39648.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46779e+03 2.42412e+04 1.80463e+04 1.94373e+02 3.35543e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57080e+04 -1.00924e+03 -2.59694e+05 6.23104e+02 -1.44068e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49903e+04 -8.90773e+04 6.68360e+05 2.94340e+02 2.64200e+01 Constr. rmsd 2.93822e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19824999 vol min/aver 0.342! load imb.: force 8.9% pme mesh/force 1.113 Step Time 19825000 39650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35074e+03 2.41195e+04 1.79338e+04 1.80275e+02 3.45133e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59519e+04 -1.86283e+03 -2.59226e+05 6.36790e+02 -1.44464e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54977e+04 -8.89666e+04 6.68251e+05 2.97056e+02 2.62308e+02 Constr. rmsd 3.01223e-06 DD step 19825999 vol min/aver 0.329 load imb.: force 11.0% pme mesh/force 1.081 Step Time 19826000 39652.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49855e+03 2.47212e+04 1.79733e+04 1.43228e+02 3.45044e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56127e+04 -1.60804e+03 -2.59181e+05 5.96147e+02 -1.43794e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56024e+04 -8.81912e+04 6.68210e+05 2.97616e+02 1.46126e+01 Constr. rmsd 3.02301e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19826999 vol min/aver 0.293! load imb.: force 11.9% pme mesh/force 1.129 Step Time 19827000 39654.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45182e+03 2.42721e+04 1.79544e+04 1.77238e+02 3.44571e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57091e+04 -1.68932e+03 -2.58713e+05 6.00627e+02 -1.43791e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51297e+04 -8.86611e+04 6.68305e+05 2.95086e+02 1.88314e+02 Constr. rmsd 2.96472e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19827999 vol min/aver 0.314! load imb.: force 9.8% pme mesh/force 1.121 Step Time 19828000 39656.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59495e+03 2.43925e+04 1.81892e+04 2.23005e+02 3.45705e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58369e+04 -2.45543e+03 -2.57922e+05 5.86259e+02 -1.43098e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56520e+04 -8.74456e+04 6.68302e+05 2.97881e+02 -2.90833e+02 Constr. rmsd 3.09074e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19828999 vol min/aver 0.341! load imb.: force 10.3% pme mesh/force 1.093 Step Time 19829000 39658.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51068e+03 2.43947e+04 1.79518e+04 1.65488e+02 3.40475e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57474e+04 -3.10053e+03 -2.57138e+05 6.15248e+02 -1.43448e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50293e+04 -8.84189e+04 6.68409e+05 2.94549e+02 -4.73698e+02 Constr. rmsd 2.94777e-06 DD step 19829999 vol min/aver 0.334 load imb.: force 13.8% pme mesh/force 1.086 Step Time 19830000 39660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37746e+03 2.43494e+04 1.81219e+04 1.54607e+02 3.42904e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60668e+04 -2.59463e+03 -2.58495e+05 6.11654e+02 -1.43979e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48838e+04 -8.90949e+04 6.68626e+05 2.93770e+02 -7.69328e+01 Constr. rmsd 2.95036e-06 DD step 19830999 vol min/aver 0.325 load imb.: force 12.2% pme mesh/force 1.109 Step Time 19831000 39662.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32156e+03 2.43091e+04 1.79729e+04 1.79545e+02 3.45538e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59988e+04 -2.39995e+03 -2.58408e+05 6.43097e+02 -1.43927e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53266e+04 -8.86009e+04 6.68663e+05 2.96140e+02 3.07020e+02 Constr. rmsd 3.05876e-06 DD step 19831999 vol min/aver 0.342 load imb.: force 11.8% pme mesh/force 1.108 Step Time 19832000 39664.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41183e+03 2.42445e+04 1.81039e+04 1.68800e+02 3.46205e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59633e+04 -2.21341e+03 -2.58007e+05 6.52262e+02 -1.43214e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51563e+04 -8.80580e+04 6.68699e+05 2.95228e+02 -9.84969e+00 Constr. rmsd 3.04695e-06 DD step 19832999 vol min/aver 0.324 load imb.: force 9.2% pme mesh/force 1.125 Step Time 19833000 39666.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37798e+03 2.44384e+04 1.80811e+04 1.76606e+02 3.45615e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60447e+04 -1.78578e+03 -2.59031e+05 6.28902e+02 -1.43613e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48835e+04 -8.87299e+04 6.68756e+05 2.93768e+02 1.40952e+02 Constr. rmsd 3.00395e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19833999 vol min/aver 0.342! load imb.: force 8.6% pme mesh/force 1.095 Step Time 19834000 39668.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53176e+03 2.44906e+04 1.78191e+04 1.97761e+02 3.50278e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60059e+04 -2.58574e+03 -2.57909e+05 6.65734e+02 -1.43281e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53592e+04 -8.79219e+04 6.68733e+05 2.96314e+02 -1.34291e+02 Constr. rmsd 2.95769e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19834999 vol min/aver 0.366! load imb.: force 17.3% pme mesh/force 1.053 Step Time 19835000 39670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45808e+03 2.45606e+04 1.80891e+04 1.59991e+02 3.54236e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57409e+04 -2.63493e+03 -2.57171e+05 6.37780e+02 -1.42617e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63641e+04 -8.62528e+04 6.68791e+05 3.01693e+02 2.41865e+02 Constr. rmsd 3.07604e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19835999 vol min/aver 0.360! load imb.: force 11.6% pme mesh/force 1.073 Step Time 19836000 39672.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59854e+03 2.43520e+04 1.78446e+04 2.00287e+02 3.44975e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58919e+04 -2.95761e+03 -2.57359e+05 6.21187e+02 -1.43358e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64095e+04 -8.69489e+04 6.68865e+05 3.01936e+02 -4.43107e+02 Constr. rmsd 3.13011e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19836999 vol min/aver 0.356! load imb.: force 14.2% pme mesh/force 1.067 Step Time 19837000 39674.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33876e+03 2.46102e+04 1.78299e+04 1.88024e+02 3.43424e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59718e+04 -2.21279e+03 -2.58565e+05 6.32129e+02 -1.43773e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56850e+04 -8.80877e+04 6.68985e+05 2.98058e+02 2.25411e+02 Constr. rmsd 3.15796e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19837999 vol min/aver 0.362! load imb.: force 10.2% pme mesh/force 1.061 Step Time 19838000 39676.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51058e+03 2.40739e+04 1.78301e+04 2.06888e+02 3.48865e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60051e+04 -1.95718e+03 -2.59280e+05 6.00785e+02 -1.44522e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52012e+04 -8.93205e+04 6.68990e+05 2.95468e+02 1.01143e+02 Constr. rmsd 3.04959e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19838999 vol min/aver 0.355! load imb.: force 9.2% pme mesh/force 1.062 Step Time 19839000 39678.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36645e+03 2.44816e+04 1.78357e+04 2.41180e+02 3.40639e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57659e+04 -2.48605e+03 -2.57512e+05 6.24658e+02 -1.43276e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59155e+04 -8.73607e+04 6.69048e+05 2.99292e+02 -1.71998e+02 Constr. rmsd 3.08285e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19839999 vol min/aver 0.343! load imb.: force 15.0% pme mesh/force 1.069 Step Time 19840000 39680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34834e+03 2.46130e+04 1.78202e+04 1.91675e+02 3.30907e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58762e+04 -2.96299e+03 -2.57879e+05 6.61324e+02 -1.44022e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53927e+04 -8.86291e+04 6.69028e+05 2.96493e+02 -2.94356e+02 Constr. rmsd 3.06646e-06 DD step 19840999 vol min/aver 0.337 load imb.: force 9.1% pme mesh/force 1.093 Step Time 19841000 39682.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51616e+03 2.42788e+04 1.78617e+04 1.90606e+02 3.38778e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58129e+04 -2.21098e+03 -2.58544e+05 6.57255e+02 -1.44050e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54944e+04 -8.85555e+04 6.69026e+05 2.97038e+02 -3.38599e+02 Constr. rmsd 2.95949e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19841999 vol min/aver 0.339! load imb.: force 10.3% pme mesh/force 1.110 Step Time 19842000 39684.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43312e+03 2.42094e+04 1.79657e+04 1.77360e+02 3.48953e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56893e+04 -1.75217e+03 -2.58825e+05 6.70518e+02 -1.43942e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47938e+04 -8.91481e+04 6.68916e+05 2.93288e+02 2.17946e+02 Constr. rmsd 2.96702e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19842999 vol min/aver 0.346! load imb.: force 10.1% pme mesh/force 1.137 Step Time 19843000 39686.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61819e+03 2.45775e+04 1.78309e+04 1.79801e+02 3.46980e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58642e+04 -2.66526e+03 -2.57570e+05 6.20995e+02 -1.43074e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50940e+04 -8.79800e+04 6.69092e+05 2.94895e+02 1.64603e+02 Constr. rmsd 2.88922e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19843999 vol min/aver 0.337! load imb.: force 11.3% pme mesh/force 1.126 Step Time 19844000 39688.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59463e+03 2.42015e+04 1.79679e+04 1.89373e+02 3.48194e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58216e+04 -2.18246e+03 -2.58193e+05 6.17488e+02 -1.43501e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55133e+04 -8.79880e+04 6.69120e+05 2.97139e+02 -1.04078e+02 Constr. rmsd 2.98724e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19844999 vol min/aver 0.353! load imb.: force 8.7% pme mesh/force 1.103 Step Time 19845000 39690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47861e+03 2.41530e+04 1.80220e+04 1.71816e+02 3.50706e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58323e+04 -2.08012e+03 -2.57811e+05 6.12424e+02 -1.43114e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57432e+04 -8.73703e+04 6.69229e+05 2.98370e+02 -1.83191e+02 Constr. rmsd 2.91399e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19845999 vol min/aver 0.342! load imb.: force 11.7% pme mesh/force 1.081 Step Time 19846000 39692.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42128e+03 2.42194e+04 1.78932e+04 1.68812e+02 3.45007e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59800e+04 -2.25450e+03 -2.58739e+05 6.34038e+02 -1.44227e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54194e+04 -8.88076e+04 6.69185e+05 2.96636e+02 -2.26929e+02 Constr. rmsd 3.00154e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19846999 vol min/aver 0.351! load imb.: force 12.3% pme mesh/force 1.063 Step Time 19847000 39694.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53401e+03 2.46408e+04 1.78819e+04 1.91965e+02 3.47141e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58285e+04 -2.53260e+03 -2.57350e+05 6.28364e+02 -1.42706e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60228e+04 -8.66829e+04 6.69185e+05 2.99866e+02 6.10647e+01 Constr. rmsd 3.03298e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19847999 vol min/aver 0.338! load imb.: force 10.4% pme mesh/force 1.072 Step Time 19848000 39696.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35811e+03 2.44518e+04 1.78994e+04 1.70448e+02 3.45596e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56781e+04 -2.33854e+03 -2.58126e+05 6.41048e+02 -1.43809e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51252e+04 -8.86841e+04 6.69291e+05 2.95062e+02 1.54494e+02 Constr. rmsd 2.89801e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19848999 vol min/aver 0.333! load imb.: force 13.8% pme mesh/force 1.067 Step Time 19849000 39698.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36970e+03 2.40749e+04 1.78810e+04 1.73868e+02 3.59199e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57385e+04 -1.61198e+03 -2.59455e+05 6.44193e+02 -1.44593e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46149e+04 -8.99780e+04 6.69308e+05 2.92330e+02 1.38783e+02 Constr. rmsd 2.91356e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19849999 vol min/aver 0.357! load imb.: force 15.6% pme mesh/force 1.092 Step Time 19850000 39700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39061e+03 2.36965e+04 1.79296e+04 1.95040e+02 3.45907e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56327e+04 -1.92649e+03 -2.58938e+05 5.79069e+02 -1.44982e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55488e+04 -8.94334e+04 6.69234e+05 2.97329e+02 1.60246e+01 Constr. rmsd 2.99959e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19850999 vol min/aver 0.352! load imb.: force 8.2% pme mesh/force 1.112 Step Time 19851000 39702.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63372e+03 2.42433e+04 1.78661e+04 1.75651e+02 3.47568e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59628e+04 -2.13518e+03 -2.58989e+05 6.24641e+02 -1.44142e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50287e+04 -8.91135e+04 6.69356e+05 2.94545e+02 -1.79686e+02 Constr. rmsd 2.87809e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19851999 vol min/aver 0.352! load imb.: force 12.6% pme mesh/force 1.103 Step Time 19852000 39704.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43926e+03 2.44271e+04 1.78013e+04 1.58014e+02 3.43341e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59386e+04 -1.77300e+03 -2.58481e+05 6.35213e+02 -1.43421e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55266e+04 -8.78949e+04 6.69289e+05 2.97210e+02 3.08228e+01 Constr. rmsd 2.98693e-06 DD step 19852999 vol min/aver 0.354 load imb.: force 10.2% pme mesh/force 1.078 Step Time 19853000 39706.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64594e+03 2.45290e+04 1.78696e+04 1.74821e+02 3.41465e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56360e+04 -1.81495e+03 -2.58716e+05 5.98507e+02 -1.43662e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64560e+04 -8.72063e+04 6.69275e+05 3.02185e+02 -1.80508e+01 Constr. rmsd 3.12801e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19853999 vol min/aver 0.350! load imb.: force 8.3% pme mesh/force 1.065 Step Time 19854000 39708.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51504e+03 2.44306e+04 1.78494e+04 2.11808e+02 3.42991e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58594e+04 -1.98227e+03 -2.58402e+05 6.84416e+02 -1.43404e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54994e+04 -8.79043e+04 6.69363e+05 2.97065e+02 -9.98509e+01 Constr. rmsd 3.06704e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19854999 vol min/aver 0.347! load imb.: force 10.0% pme mesh/force 1.070 Step Time 19855000 39710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49794e+03 2.42545e+04 1.79722e+04 1.56363e+02 3.50911e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58377e+04 -2.17238e+03 -2.57880e+05 6.35032e+02 -1.43189e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54728e+04 -8.77165e+04 6.69395e+05 2.96922e+02 9.36130e+01 Constr. rmsd 3.04238e-06 DD step 19855999 vol min/aver 0.343 load imb.: force 8.1% pme mesh/force 1.072 Step Time 19856000 39712.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55723e+03 2.44958e+04 1.79497e+04 1.98598e+02 3.39640e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58662e+04 -1.80771e+03 -2.58665e+05 6.45200e+02 -1.43363e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46203e+04 -8.87431e+04 6.69429e+05 2.92359e+02 -2.79737e+00 Constr. rmsd 2.87845e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19856999 vol min/aver 0.336! load imb.: force 15.5% pme mesh/force 1.038 Step Time 19857000 39714.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31397e+03 2.40269e+04 1.78313e+04 1.74938e+02 3.43426e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58102e+04 -1.69592e+03 -2.58571e+05 6.03343e+02 -1.44072e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46204e+04 -8.94514e+04 6.69552e+05 2.92360e+02 5.30634e+02 Constr. rmsd 3.02306e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19857999 vol min/aver 0.352! load imb.: force 14.0% pme mesh/force 1.113 Step Time 19858000 39716.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38485e+03 2.45941e+04 1.78305e+04 2.10304e+02 3.50057e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56927e+04 -2.58482e+03 -2.58160e+05 6.25102e+02 -1.43907e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43346e+04 -8.95720e+04 6.69569e+05 2.90830e+02 -2.01685e+02 Constr. rmsd 2.98185e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19858999 vol min/aver 0.350! load imb.: force 9.9% pme mesh/force 1.090 Step Time 19859000 39718.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43235e+03 2.43703e+04 1.78335e+04 1.51409e+02 3.47262e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59556e+04 -1.67006e+03 -2.59478e+05 6.34658e+02 -1.44297e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50365e+04 -8.92606e+04 6.69631e+05 2.94587e+02 7.18240e+01 Constr. rmsd 3.08008e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19859999 vol min/aver 0.360! load imb.: force 9.3% pme mesh/force 1.117 Step Time 19860000 39720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45810e+03 2.45172e+04 1.78672e+04 1.63947e+02 3.45106e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57647e+04 -2.28097e+03 -2.58099e+05 6.09896e+02 -1.43548e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48401e+04 -8.87079e+04 6.69729e+05 2.93536e+02 4.02497e+01 Constr. rmsd 2.98037e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19860999 vol min/aver 0.328! load imb.: force 9.0% pme mesh/force 1.065 Step Time 19861000 39722.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48049e+03 2.45776e+04 1.78006e+04 2.08393e+02 3.44438e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59409e+04 -2.55823e+03 -2.57748e+05 6.26614e+02 -1.43227e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56985e+04 -8.75286e+04 6.69749e+05 2.98130e+02 -1.63269e+02 Constr. rmsd 3.08736e-06 DD step 19861999 vol min/aver 0.341 load imb.: force 7.7% pme mesh/force 1.146 Step Time 19862000 39724.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51981e+03 2.44965e+04 1.77045e+04 1.65796e+02 3.48080e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59931e+04 -1.80151e+03 -2.59111e+05 6.10189e+02 -1.43942e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55005e+04 -8.84415e+04 6.69841e+05 2.97070e+02 3.64290e+02 Constr. rmsd 3.13454e-06 DD step 19862999 vol min/aver 0.341 load imb.: force 8.5% pme mesh/force 1.080 Step Time 19863000 39726.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59524e+03 2.43829e+04 1.79782e+04 1.65119e+02 3.43176e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57186e+04 -2.38328e+03 -2.58397e+05 6.58711e+02 -1.43850e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56509e+04 -8.81986e+04 6.69733e+05 2.97876e+02 -5.64047e+02 Constr. rmsd 3.07412e-06 DD step 19863999 vol min/aver 0.333 load imb.: force 11.1% pme mesh/force 1.076 Step Time 19864000 39728.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57489e+03 2.44810e+04 1.79156e+04 1.83679e+02 3.43548e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58698e+04 -2.69289e+03 -2.57725e+05 5.94122e+02 -1.43364e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53327e+04 -8.80311e+04 6.69942e+05 2.96172e+02 -3.28754e+01 Constr. rmsd 2.88294e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19864999 vol min/aver 0.335! load imb.: force 12.4% pme mesh/force 1.084 Step Time 19865000 39730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45711e+03 2.46187e+04 1.77218e+04 1.69920e+02 3.49881e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58828e+04 -2.54849e+03 -2.58153e+05 6.35264e+02 -1.43717e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56307e+04 -8.80865e+04 6.69881e+05 2.97767e+02 1.91706e+02 Constr. rmsd 2.93701e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19865999 vol min/aver 0.345! load imb.: force 11.8% pme mesh/force 1.073 Step Time 19866000 39732.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58330e+03 2.41753e+04 1.78104e+04 1.80538e+02 3.45108e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59393e+04 -2.17705e+03 -2.58569e+05 6.11388e+02 -1.43995e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59912e+04 -8.80037e+04 6.69822e+05 2.99697e+02 -5.04224e+02 Constr. rmsd 2.99867e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19866999 vol min/aver 0.349! load imb.: force 11.8% pme mesh/force 1.102 Step Time 19867000 39734.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45055e+03 2.44577e+04 1.78234e+04 1.87167e+02 3.44340e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59830e+04 -1.95548e+03 -2.58788e+05 5.94767e+02 -1.43803e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52259e+04 -8.85773e+04 6.70000e+05 2.95601e+02 1.05688e+02 Constr. rmsd 3.14571e-06 DD step 19867999 vol min/aver 0.340 load imb.: force 12.1% pme mesh/force 1.088 Step Time 19868000 39736.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48754e+03 2.46146e+04 1.78140e+04 2.11659e+02 3.31269e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58626e+04 -1.80217e+03 -2.59115e+05 6.20873e+02 -1.43994e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50777e+04 -8.89158e+04 6.70103e+05 2.94807e+02 -1.73017e+02 Constr. rmsd 2.90243e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19868999 vol min/aver 0.339! load imb.: force 9.0% pme mesh/force 1.070 Step Time 19869000 39738.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46187e+03 2.45560e+04 1.76774e+04 1.80133e+02 3.46068e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60989e+04 -1.52116e+03 -2.59444e+05 6.32314e+02 -1.43898e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51038e+04 -8.87943e+04 6.70055e+05 2.94947e+02 1.59202e+02 Constr. rmsd 2.98798e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19869999 vol min/aver 0.339! load imb.: force 10.7% pme mesh/force 1.101 Step Time 19870000 39740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50394e+03 2.40644e+04 1.77375e+04 1.91399e+02 3.48459e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62799e+04 -1.84419e+03 -2.58535e+05 6.35971e+02 -1.43481e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49787e+04 -8.85025e+04 6.69949e+05 2.94277e+02 2.07876e+02 Constr. rmsd 2.91035e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19870999 vol min/aver 0.340! load imb.: force 9.9% pme mesh/force 1.112 Step Time 19871000 39742.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36524e+03 2.43422e+04 1.77575e+04 1.76507e+02 3.41309e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62503e+04 -2.09123e+03 -2.59361e+05 6.46878e+02 -1.44501e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53349e+04 -8.91660e+04 6.70164e+05 2.96184e+02 4.33832e+02 Constr. rmsd 3.05481e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19871999 vol min/aver 0.339! load imb.: force 11.8% pme mesh/force 1.102 Step Time 19872000 39744.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55456e+03 2.42443e+04 1.78736e+04 1.89725e+02 3.51835e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61872e+04 -1.79490e+03 -2.59463e+05 6.19235e+02 -1.44071e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52916e+04 -8.87791e+04 6.70195e+05 2.95952e+02 5.19240e+02 Constr. rmsd 2.95855e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19872999 vol min/aver 0.333! load imb.: force 12.1% pme mesh/force 1.085 Step Time 19873000 39746.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57066e+03 2.44951e+04 1.79207e+04 1.88513e+02 3.42720e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62416e+04 -2.21725e+03 -2.58568e+05 6.23254e+02 -1.43318e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49359e+04 -8.83821e+04 6.70188e+05 2.94049e+02 -5.63551e+02 Constr. rmsd 3.01610e-06 DD step 19873999 vol min/aver 0.338 load imb.: force 7.7% pme mesh/force 1.094 Step Time 19874000 39748.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49413e+03 2.45176e+04 1.78085e+04 1.79294e+02 3.46944e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62463e+04 -2.41302e+03 -2.58586e+05 6.54448e+02 -1.43630e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52039e+04 -8.84257e+04 6.70191e+05 2.95483e+02 -1.96667e+02 Constr. rmsd 3.07029e-06 DD step 19874999 vol min/aver 0.325 load imb.: force 10.2% pme mesh/force 1.120 Step Time 19875000 39750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37513e+03 2.44698e+04 1.78624e+04 1.99448e+02 3.45238e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63198e+04 -2.30139e+03 -2.58784e+05 6.49765e+02 -1.43756e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52086e+04 -8.85477e+04 6.70298e+05 2.95508e+02 2.10542e+02 Constr. rmsd 2.99413e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19875999 vol min/aver 0.331! load imb.: force 9.0% pme mesh/force 1.096 Step Time 19876000 39752.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51207e+03 2.40220e+04 1.78304e+04 1.71098e+02 3.32410e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60785e+04 -2.95549e+03 -2.57878e+05 6.46122e+02 -1.44249e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50054e+04 -8.92439e+04 6.70310e+05 2.94420e+02 9.55103e+01 Constr. rmsd 3.01900e-06 DD step 19876999 vol min/aver 0.335 load imb.: force 12.9% pme mesh/force 1.080 Step Time 19877000 39754.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43619e+03 2.37743e+04 1.77460e+04 1.54514e+02 3.46904e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63441e+04 -2.47028e+03 -2.58414e+05 6.24085e+02 -1.44337e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51649e+04 -8.91717e+04 6.70297e+05 2.95274e+02 -2.47149e+02 Constr. rmsd 3.12098e-06 DD step 19877999 vol min/aver 0.319 load imb.: force 10.1% pme mesh/force 1.115 Step Time 19878000 39756.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42388e+03 2.44924e+04 1.78764e+04 1.95179e+02 3.40078e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64159e+04 -2.38273e+03 -2.58996e+05 6.44311e+02 -1.43930e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52192e+04 -8.87105e+04 6.70490e+05 2.95565e+02 -9.71432e+01 Constr. rmsd 3.12671e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19878999 vol min/aver 0.323! load imb.: force 10.5% pme mesh/force 1.117 Step Time 19879000 39758.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53787e+03 2.42815e+04 1.78582e+04 1.85002e+02 3.50984e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61265e+04 -2.34744e+03 -2.59128e+05 6.50261e+02 -1.44326e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52055e+04 -8.91209e+04 6.70473e+05 2.95491e+02 2.25749e+02 Constr. rmsd 2.93865e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19879999 vol min/aver 0.329! load imb.: force 10.3% pme mesh/force 1.038 Step Time 19880000 39760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46477e+03 2.44409e+04 1.78463e+04 1.68623e+02 3.31670e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61200e+04 -2.22314e+03 -2.59648e+05 6.21348e+02 -1.44892e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62255e+04 -8.86666e+04 6.70603e+05 3.00951e+02 -2.40782e+02 Constr. rmsd 3.00997e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19880999 vol min/aver 0.335! load imb.: force 7.9% pme mesh/force 1.110 Step Time 19881000 39762.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59002e+03 2.42793e+04 1.78489e+04 2.15892e+02 3.41330e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63307e+04 -2.67362e+03 -2.59032e+05 5.96853e+02 -1.44430e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56392e+04 -8.87911e+04 6.70491e+05 2.97813e+02 -1.82857e+02 Constr. rmsd 3.06515e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19881999 vol min/aver 0.333! load imb.: force 11.0% pme mesh/force 1.052 Step Time 19882000 39764.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53017e+03 2.43372e+04 1.77958e+04 1.94110e+02 3.49020e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60195e+04 -1.69323e+03 -2.58790e+05 6.42076e+02 -1.43474e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49393e+04 -8.85345e+04 6.70500e+05 2.94067e+02 6.21413e+02 Constr. rmsd 3.11342e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19882999 vol min/aver 0.357! load imb.: force 9.5% pme mesh/force 1.086 Step Time 19883000 39766.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34998e+03 2.40398e+04 1.77441e+04 1.71982e+02 3.37510e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60874e+04 -2.49986e+03 -2.58776e+05 6.02874e+02 -1.44905e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52190e+04 -8.96861e+04 6.70621e+05 2.95564e+02 -1.58962e+02 Constr. rmsd 3.01151e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19883999 vol min/aver 0.346! load imb.: force 8.9% pme mesh/force 1.109 Step Time 19884000 39768.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59851e+03 2.45538e+04 1.78536e+04 2.16439e+02 3.36325e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56859e+04 -2.10277e+03 -2.59690e+05 6.09991e+02 -1.44911e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47289e+04 -9.01823e+04 6.70554e+05 2.92941e+02 -1.76081e+02 Constr. rmsd 2.94386e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19884999 vol min/aver 0.337! load imb.: force 10.4% pme mesh/force 1.078 Step Time 19885000 39770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48635e+03 2.42198e+04 1.79014e+04 1.91554e+02 3.41748e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57915e+04 -2.55596e+03 -2.58904e+05 6.07714e+02 -1.44844e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52527e+04 -8.95910e+04 6.70783e+05 2.95744e+02 -1.07407e+02 Constr. rmsd 2.98433e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19885999 vol min/aver 0.345! load imb.: force 9.6% pme mesh/force 1.070 Step Time 19886000 39772.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52538e+03 2.43172e+04 1.78884e+04 1.93079e+02 3.31709e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56354e+04 -2.53354e+03 -2.59417e+05 6.13853e+02 -1.45460e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56684e+04 -8.97917e+04 6.70871e+05 2.97969e+02 -1.80655e+02 Constr. rmsd 2.83843e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19886999 vol min/aver 0.349! load imb.: force 9.4% pme mesh/force 1.084 Step Time 19887000 39774.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38089e+03 2.46092e+04 1.78960e+04 1.73706e+02 3.46583e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57532e+04 -2.33100e+03 -2.59253e+05 6.21335e+02 -1.44684e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48204e+04 -8.98637e+04 6.70983e+05 2.93430e+02 1.03918e+02 Constr. rmsd 2.95693e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19887999 vol min/aver 0.355! load imb.: force 9.7% pme mesh/force 1.056 Step Time 19888000 39776.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55337e+03 2.40150e+04 1.80249e+04 1.68589e+02 3.46572e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60690e+04 -2.59710e+03 -2.59004e+05 6.16924e+02 -1.44688e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53238e+04 -8.93642e+04 6.70879e+05 2.96125e+02 3.46421e+02 Constr. rmsd 3.01108e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19888999 vol min/aver 0.353! load imb.: force 7.3% pme mesh/force 1.098 Step Time 19889000 39778.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67805e+03 2.42904e+04 1.80471e+04 1.65104e+02 3.46286e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58427e+04 -2.38619e+03 -2.59024e+05 6.54530e+02 -1.44269e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44123e+04 -8.98569e+04 6.70923e+05 2.91246e+02 2.14452e+02 Constr. rmsd 2.87934e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19889999 vol min/aver 0.360! load imb.: force 9.1% pme mesh/force 1.076 Step Time 19890000 39780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45521e+03 2.44820e+04 1.77810e+04 2.06369e+02 3.41714e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59332e+04 -2.25273e+03 -2.58550e+05 6.09530e+02 -1.43919e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57494e+04 -8.81694e+04 6.70890e+05 2.98403e+02 -1.73759e+01 Constr. rmsd 3.10214e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19890999 vol min/aver 0.325! load imb.: force 13.0% pme mesh/force 1.122 Step Time 19891000 39782.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49360e+03 2.43771e+04 1.77834e+04 2.21162e+02 3.43218e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59804e+04 -1.53048e+03 -2.59663e+05 6.14456e+02 -1.44291e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57191e+04 -8.85720e+04 6.70972e+05 2.98241e+02 2.68269e+02 Constr. rmsd 2.94453e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19891999 vol min/aver 0.333! load imb.: force 9.9% pme mesh/force 1.117 Step Time 19892000 39784.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49546e+03 2.43372e+04 1.77180e+04 1.75186e+02 3.50052e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57190e+04 -2.47590e+03 -2.58791e+05 6.13009e+02 -1.44708e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50736e+04 -8.96347e+04 6.70997e+05 2.94785e+02 -5.14938e+02 Constr. rmsd 2.87576e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19892999 vol min/aver 0.345! load imb.: force 8.4% pme mesh/force 1.085 Step Time 19893000 39786.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50453e+03 2.41283e+04 1.78694e+04 1.55177e+02 3.51794e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61475e+04 -2.65577e+03 -2.58969e+05 6.46062e+02 -1.44656e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48724e+04 -8.97832e+04 6.71029e+05 2.93709e+02 -2.00814e+02 Constr. rmsd 3.13380e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19893999 vol min/aver 0.347! load imb.: force 10.5% pme mesh/force 1.089 Step Time 19894000 39788.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61716e+03 2.46490e+04 1.77669e+04 1.55822e+02 3.45238e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58578e+04 -1.76019e+03 -2.59152e+05 6.31978e+02 -1.43781e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55076e+04 -8.82738e+04 6.71150e+05 2.97108e+02 2.76956e+02 Constr. rmsd 2.85481e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19894999 vol min/aver 0.345! load imb.: force 13.6% pme mesh/force 1.079 Step Time 19895000 39790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60667e+03 2.42826e+04 1.79356e+04 2.20922e+02 3.40577e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59046e+04 -2.22404e+03 -2.58475e+05 6.76187e+02 -1.43667e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51516e+04 -8.85151e+04 6.71056e+05 2.95203e+02 -1.03831e+02 Constr. rmsd 3.06636e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19895999 vol min/aver 0.360! load imb.: force 14.1% pme mesh/force 1.024 Step Time 19896000 39792.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49833e+03 2.42106e+04 1.77577e+04 2.16521e+02 3.63382e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59822e+04 -2.60727e+03 -2.58395e+05 5.98821e+02 -1.44104e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51401e+04 -8.89642e+04 6.71189e+05 2.95142e+02 5.59150e+02 Constr. rmsd 2.99770e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19896999 vol min/aver 0.328! load imb.: force 9.5% pme mesh/force 1.102 Step Time 19897000 39794.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47675e+03 2.44848e+04 1.75409e+04 1.52327e+02 3.34305e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57576e+04 -2.51820e+03 -2.58271e+05 6.62461e+02 -1.44372e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54423e+04 -8.89294e+04 6.71250e+05 2.96759e+02 -4.52542e+02 Constr. rmsd 3.02002e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19897999 vol min/aver 0.328! load imb.: force 9.8% pme mesh/force 1.101 Step Time 19898000 39796.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72167e+03 2.44548e+04 1.78625e+04 1.64659e+02 3.41514e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57596e+04 -2.37683e+03 -2.58817e+05 5.93804e+02 -1.44221e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50618e+04 -8.91596e+04 6.71182e+05 2.94722e+02 -2.43302e+02 Constr. rmsd 2.89181e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19898999 vol min/aver 0.346! load imb.: force 12.2% pme mesh/force 1.081 Step Time 19899000 39798.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50780e+03 2.44063e+04 1.79379e+04 1.85341e+02 3.59058e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59211e+04 -2.71453e+03 -2.58033e+05 6.35748e+02 -1.43562e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53090e+04 -8.82533e+04 6.71362e+05 2.96046e+02 2.26082e+01 Constr. rmsd 3.10565e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19899999 vol min/aver 0.348! load imb.: force 9.5% pme mesh/force 1.087 Step Time 19900000 39800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48502e+03 2.43356e+04 1.77926e+04 1.90181e+02 3.43959e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59299e+04 -2.27732e+03 -2.57904e+05 6.77771e+02 -1.43331e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56213e+04 -8.77096e+04 6.71264e+05 2.97717e+02 6.36830e+02 Constr. rmsd 2.98315e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19900999 vol min/aver 0.335! load imb.: force 10.3% pme mesh/force 1.111 Step Time 19901000 39802.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61441e+03 2.43688e+04 1.77125e+04 2.41689e+02 3.47433e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60405e+04 -2.55257e+03 -2.58226e+05 5.89173e+02 -1.43737e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60422e+04 -8.76948e+04 6.71195e+05 2.99970e+02 2.61839e+02 Constr. rmsd 3.03907e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19901999 vol min/aver 0.339! load imb.: force 10.0% pme mesh/force 1.121 Step Time 19902000 39804.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.75514e+03 2.39985e+04 1.78379e+04 1.72160e+02 3.50859e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58671e+04 -2.00579e+03 -2.59047e+05 6.11257e+02 -1.44302e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53317e+04 -8.89706e+04 6.71191e+05 2.96167e+02 -3.70950e+01 Constr. rmsd 3.16673e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19902999 vol min/aver 0.336! load imb.: force 13.3% pme mesh/force 1.051 Step Time 19903000 39806.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58703e+03 2.44700e+04 1.79220e+04 1.90614e+02 3.42980e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58731e+04 -1.75777e+03 -2.58918e+05 6.52564e+02 -1.43551e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58378e+04 -8.77129e+04 6.71187e+05 2.98876e+02 -1.42376e+02 Constr. rmsd 3.12287e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19903999 vol min/aver 0.330! load imb.: force 12.9% pme mesh/force 1.099 Step Time 19904000 39808.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36613e+03 2.43748e+04 1.78588e+04 1.88951e+02 3.43276e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58240e+04 -1.93903e+03 -2.58979e+05 6.19306e+02 -1.44254e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55578e+04 -8.86958e+04 6.71169e+05 2.97377e+02 1.76477e+02 Constr. rmsd 3.00310e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19904999 vol min/aver 0.340! load imb.: force 11.0% pme mesh/force 1.095 Step Time 19905000 39810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51300e+03 2.45622e+04 1.78007e+04 2.28823e+02 3.38526e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59510e+04 -1.94715e+03 -2.58849e+05 5.92392e+02 -1.43763e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57688e+04 -8.79940e+04 6.71250e+05 2.98507e+02 1.13038e+02 Constr. rmsd 2.99767e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19905999 vol min/aver 0.335! load imb.: force 10.1% pme mesh/force 1.089 Step Time 19906000 39812.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38209e+03 2.43699e+04 1.78928e+04 2.49134e+02 3.43102e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57924e+04 -2.25450e+03 -2.58465e+05 6.00765e+02 -1.44002e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60847e+04 -8.79170e+04 6.71271e+05 3.00198e+02 2.53936e+02 Constr. rmsd 3.07605e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19906999 vol min/aver 0.351! load imb.: force 9.0% pme mesh/force 1.099 Step Time 19907000 39814.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55881e+03 2.43699e+04 1.77816e+04 2.09250e+02 3.39440e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58723e+04 -2.11686e+03 -2.58527e+05 6.09435e+02 -1.43848e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52448e+04 -8.86033e+04 6.71555e+05 2.95702e+02 1.70430e+01 Constr. rmsd 2.92451e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19907999 vol min/aver 0.353! load imb.: force 11.9% pme mesh/force 1.102 Step Time 19908000 39816.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44082e+03 2.42518e+04 1.79633e+04 1.84850e+02 3.44538e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58855e+04 -1.91818e+03 -2.59144e+05 5.93230e+02 -1.44297e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55932e+04 -8.87038e+04 6.71413e+05 2.97567e+02 8.26453e+01 Constr. rmsd 2.99887e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19908999 vol min/aver 0.320! load imb.: force 9.3% pme mesh/force 1.092 Step Time 19909000 39818.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51271e+03 2.42390e+04 1.78355e+04 2.03402e+02 3.40772e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58130e+04 -1.89444e+03 -2.59021e+05 6.14345e+02 -1.44289e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53822e+04 -8.89073e+04 6.71589e+05 2.96437e+02 2.92040e+02 Constr. rmsd 2.94113e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19909999 vol min/aver 0.298! load imb.: force 10.0% pme mesh/force 1.091 Step Time 19910000 39820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50243e+03 2.42901e+04 1.78184e+04 2.31592e+02 3.43480e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56395e+04 -2.63381e+03 -2.58163e+05 6.09285e+02 -1.44271e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55186e+04 -8.87522e+04 6.71606e+05 2.97168e+02 -1.19424e+02 Constr. rmsd 3.16076e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19910999 vol min/aver 0.308! load imb.: force 11.4% pme mesh/force 1.112 Step Time 19911000 39822.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46012e+03 2.40662e+04 1.81066e+04 1.57043e+02 3.40573e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56509e+04 -2.40359e+03 -2.58599e+05 5.89905e+02 -1.44566e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47963e+04 -8.97694e+04 6.71729e+05 2.93301e+02 -1.52018e+01 Constr. rmsd 3.00232e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19911999 vol min/aver 0.342! load imb.: force 9.6% pme mesh/force 1.095 Step Time 19912000 39824.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55600e+03 2.44185e+04 1.80695e+04 1.97706e+02 3.40398e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55962e+04 -1.55468e+03 -2.59313e+05 6.22824e+02 -1.44003e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52377e+04 -8.87654e+04 6.71799e+05 2.95664e+02 -2.23592e+02 Constr. rmsd 2.90742e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19912999 vol min/aver 0.340! load imb.: force 13.0% pme mesh/force 1.086 Step Time 19913000 39826.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54090e+03 2.39188e+04 1.79440e+04 2.23141e+02 3.48262e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56691e+04 -1.89346e+03 -2.59145e+05 6.02885e+02 -1.44657e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47879e+04 -8.98688e+04 6.71603e+05 2.93256e+02 -7.10138e+01 Constr. rmsd 2.95506e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19913999 vol min/aver 0.345! load imb.: force 9.4% pme mesh/force 1.107 Step Time 19914000 39828.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49030e+03 2.42962e+04 1.78365e+04 1.55710e+02 3.44582e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56343e+04 -1.75867e+03 -2.59384e+05 6.48554e+02 -1.44635e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58498e+04 -8.87856e+04 6.71714e+05 2.98940e+02 -1.65251e+02 Constr. rmsd 3.11331e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19914999 vol min/aver 0.307! load imb.: force 9.7% pme mesh/force 1.111 Step Time 19915000 39830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36891e+03 2.45592e+04 1.80792e+04 1.69204e+02 3.47711e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56839e+04 -3.09176e+03 -2.57242e+05 6.12709e+02 -1.43383e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54524e+04 -8.79308e+04 6.71796e+05 2.96813e+02 -3.21765e+02 Constr. rmsd 3.16499e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19915999 vol min/aver 0.309! load imb.: force 9.4% pme mesh/force 1.060 Step Time 19916000 39832.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61723e+03 2.45221e+04 1.78078e+04 2.15511e+02 3.43238e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57416e+04 -1.99196e+03 -2.58747e+05 6.28264e+02 -1.43774e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52925e+04 -8.84811e+04 6.71761e+05 2.95957e+02 -3.01337e+02 Constr. rmsd 2.88679e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19916999 vol min/aver 0.277! load imb.: force 11.9% pme mesh/force 1.079 Step Time 19917000 39834.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50389e+03 2.40768e+04 1.78487e+04 2.24423e+02 3.36715e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56705e+04 -2.30280e+03 -2.58957e+05 6.07091e+02 -1.44962e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52306e+04 -8.97309e+04 6.71976e+05 2.95626e+02 -2.35607e+02 Constr. rmsd 3.21444e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19917999 vol min/aver 0.285! load imb.: force 11.8% pme mesh/force 1.068 Step Time 19918000 39836.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51507e+03 2.44720e+04 1.77760e+04 1.82169e+02 3.47801e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56025e+04 -2.39959e+03 -2.58955e+05 6.46401e+02 -1.44682e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52136e+04 -8.94689e+04 6.71959e+05 2.95535e+02 -1.14179e+02 Constr. rmsd 2.90189e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19918999 vol min/aver 0.283! load imb.: force 8.5% pme mesh/force 1.114 Step Time 19919000 39838.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57658e+03 2.47283e+04 1.80238e+04 1.57129e+02 3.39610e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58689e+04 -2.37128e+03 -2.58952e+05 5.81490e+02 -1.43991e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47717e+04 -8.92190e+04 6.72064e+05 2.93170e+02 -3.20564e+02 Constr. rmsd 2.93877e-06 DD step 19919999 vol min/aver 0.291 load imb.: force 9.6% pme mesh/force 1.093 Step Time 19920000 39840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51454e+03 2.42688e+04 1.78940e+04 1.79875e+02 3.30773e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57739e+04 -2.15646e+03 -2.59575e+05 6.17704e+02 -1.45175e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52690e+04 -8.99059e+04 6.72129e+05 2.95831e+02 1.70104e+01 Constr. rmsd 2.97388e-06 DD step 19920999 vol min/aver 0.312 load imb.: force 10.4% pme mesh/force 1.095 Step Time 19921000 39842.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47132e+03 2.41363e+04 1.77712e+04 2.03953e+02 3.41327e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57925e+04 -2.30445e+03 -2.59341e+05 6.17331e+02 -1.45240e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52139e+04 -9.00257e+04 6.72148e+05 2.95536e+02 -1.18498e+02 Constr. rmsd 3.04930e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19921999 vol min/aver 0.334! load imb.: force 12.4% pme mesh/force 1.063 Step Time 19922000 39844.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29330e+03 2.45919e+04 1.77566e+04 2.04641e+02 3.40669e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56248e+04 -2.00735e+03 -2.59391e+05 6.21370e+02 -1.44899e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52298e+04 -8.96689e+04 6.71981e+05 2.95622e+02 -1.32034e+02 Constr. rmsd 2.95151e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19922999 vol min/aver 0.341! load imb.: force 11.5% pme mesh/force 1.105 Step Time 19923000 39846.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32610e+03 2.42306e+04 1.80136e+04 1.85365e+02 3.41359e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56365e+04 -2.11222e+03 -2.58701e+05 5.73059e+02 -1.44434e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57366e+04 -8.86976e+04 6.72068e+05 2.98334e+02 1.44199e+02 Constr. rmsd 2.98060e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19923999 vol min/aver 0.339! load imb.: force 9.4% pme mesh/force 1.141 Step Time 19924000 39848.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47832e+03 2.41626e+04 1.78231e+04 2.04044e+02 3.40866e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59723e+04 -2.72386e+03 -2.58193e+05 6.16113e+02 -1.44252e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64016e+04 -8.78501e+04 6.72145e+05 3.01894e+02 -1.82538e+02 Constr. rmsd 3.12421e-06 DD step 19924999 vol min/aver 0.310 load imb.: force 10.0% pme mesh/force 1.112 Step Time 19925000 39850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42547e+03 2.44739e+04 1.78312e+04 1.87483e+02 3.39894e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58066e+04 -2.01224e+03 -2.59405e+05 6.47319e+02 -1.44646e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53390e+04 -8.93068e+04 6.72180e+05 2.96206e+02 2.20287e+01 Constr. rmsd 3.00390e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19925999 vol min/aver 0.318! load imb.: force 12.5% pme mesh/force 1.071 Step Time 19926000 39852.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59724e+03 2.45532e+04 1.77831e+04 1.82897e+02 3.35005e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58372e+04 -1.73028e+03 -2.58936e+05 6.14498e+02 -1.43748e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50796e+04 -8.86682e+04 6.72260e+05 2.94818e+02 8.36838e+00 Constr. rmsd 2.94424e-06 DD step 19926999 vol min/aver 0.327 load imb.: force 11.4% pme mesh/force 1.059 Step Time 19927000 39854.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52090e+03 2.44198e+04 1.79528e+04 2.15381e+02 3.44942e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60896e+04 -2.02229e+03 -2.58906e+05 6.51887e+02 -1.43629e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49171e+04 -8.87119e+04 6.72243e+05 2.93948e+02 -2.82060e+02 Constr. rmsd 2.92936e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19927999 vol min/aver 0.291! load imb.: force 12.2% pme mesh/force 1.089 Step Time 19928000 39856.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63446e+03 2.44780e+04 1.77793e+04 1.84321e+02 3.27866e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58105e+04 -2.20956e+03 -2.58705e+05 6.53247e+02 -1.44096e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50123e+04 -8.90836e+04 6.72396e+05 2.94457e+02 7.85759e+01 Constr. rmsd 3.11637e-06 DD step 19928999 vol min/aver 0.320 load imb.: force 9.5% pme mesh/force 1.109 Step Time 19929000 39858.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55086e+03 2.40985e+04 1.78206e+04 1.93207e+02 3.49375e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58634e+04 -1.56516e+03 -2.59050e+05 6.19715e+02 -1.43975e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54022e+04 -8.85728e+04 6.72357e+05 2.96545e+02 2.84521e+02 Constr. rmsd 3.13171e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19929999 vol min/aver 0.305! load imb.: force 10.3% pme mesh/force 1.103 Step Time 19930000 39860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60873e+03 2.51370e+04 1.76770e+04 2.07214e+02 3.43429e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58264e+04 -2.03579e+03 -2.58611e+05 6.10747e+02 -1.43146e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53331e+04 -8.78125e+04 6.72359e+05 2.96175e+02 -1.31960e+02 Constr. rmsd 3.01362e-06 DD step 19930999 vol min/aver 0.299 load imb.: force 11.0% pme mesh/force 1.100 Step Time 19931000 39862.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32305e+03 2.43263e+04 1.77435e+04 2.16176e+02 3.33187e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59647e+04 -2.34751e+03 -2.58722e+05 5.70451e+02 -1.44593e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55909e+04 -8.90024e+04 6.72504e+05 2.97555e+02 2.60848e+02 Constr. rmsd 3.08154e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19931999 vol min/aver 0.307! load imb.: force 11.5% pme mesh/force 1.100 Step Time 19932000 39864.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36807e+03 2.43825e+04 1.77659e+04 2.10440e+02 3.41381e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59664e+04 -2.38128e+03 -2.59227e+05 6.39320e+02 -1.44862e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48184e+04 -9.00435e+04 6.72479e+05 2.93420e+02 -2.56598e+02 Constr. rmsd 2.96282e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19932999 vol min/aver 0.347! load imb.: force 13.5% pme mesh/force 1.076 Step Time 19933000 39866.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48468e+03 2.41756e+04 1.78335e+04 1.85214e+02 3.49270e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57417e+04 -1.36265e+03 -2.59596e+05 6.19068e+02 -1.44426e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51398e+04 -8.92867e+04 6.72462e+05 2.95140e+02 -2.02278e+02 Constr. rmsd 2.92900e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19933999 vol min/aver 0.347! load imb.: force 9.6% pme mesh/force 1.091 Step Time 19934000 39868.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45903e+03 2.46170e+04 1.77932e+04 1.87411e+02 3.40487e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56671e+04 -1.98464e+03 -2.59104e+05 6.45302e+02 -1.44314e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45316e+04 -8.97828e+04 6.72469e+05 2.91885e+02 4.32104e+01 Constr. rmsd 3.06320e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19934999 vol min/aver 0.331! load imb.: force 12.2% pme mesh/force 1.053 Step Time 19935000 39870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39605e+03 2.40983e+04 1.79138e+04 1.80619e+02 3.53053e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60723e+04 -2.17425e+03 -2.59277e+05 6.00151e+02 -1.44659e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46787e+04 -8.99805e+04 6.72617e+05 2.92672e+02 1.58631e+01 Constr. rmsd 3.05240e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19935999 vol min/aver 0.333! load imb.: force 10.6% pme mesh/force 1.103 Step Time 19936000 39872.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50632e+03 2.45149e+04 1.78023e+04 1.40831e+02 3.33014e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58727e+04 -2.14777e+03 -2.58260e+05 6.17052e+02 -1.43623e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61053e+04 -8.75182e+04 6.72577e+05 3.00308e+02 3.68373e+02 Constr. rmsd 3.10039e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19936999 vol min/aver 0.343! load imb.: force 9.4% pme mesh/force 1.090 Step Time 19937000 39874.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56524e+03 2.44410e+04 1.79511e+04 1.89992e+02 3.43382e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61092e+04 -2.07556e+03 -2.58619e+05 6.43456e+02 -1.43361e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57636e+04 -8.75974e+04 6.72783e+05 2.98479e+02 -1.20577e+02 Constr. rmsd 2.87051e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19937999 vol min/aver 0.338! load imb.: force 12.2% pme mesh/force 1.091 Step Time 19938000 39876.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70310e+03 2.43784e+04 1.80559e+04 2.12682e+02 3.49184e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56856e+04 -2.85304e+03 -2.57579e+05 6.65647e+02 -1.43238e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55554e+04 -8.76830e+04 6.72710e+05 2.97364e+02 -2.82589e+02 Constr. rmsd 2.96440e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19938999 vol min/aver 0.337! load imb.: force 8.8% pme mesh/force 1.060 Step Time 19939000 39878.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29949e+03 2.41380e+04 1.78403e+04 2.03241e+02 3.54180e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56235e+04 -2.66502e+03 -2.57575e+05 6.60422e+02 -1.43933e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60286e+04 -8.79049e+04 6.72624e+05 2.99897e+02 -2.96651e+02 Constr. rmsd 3.14546e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19939999 vol min/aver 0.356! load imb.: force 10.1% pme mesh/force 1.060 Step Time 19940000 39880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36395e+03 2.45588e+04 1.78163e+04 2.07635e+02 3.37129e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53830e+04 -2.85844e+03 -2.57539e+05 6.20520e+02 -1.44076e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55286e+04 -8.85469e+04 6.72647e+05 2.97221e+02 -3.99290e+02 Constr. rmsd 3.08368e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19940999 vol min/aver 0.356! load imb.: force 8.4% pme mesh/force 1.074 Step Time 19941000 39882.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65702e+03 2.41831e+04 1.77347e+04 1.62080e+02 3.46326e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55814e+04 -2.10667e+03 -2.58149e+05 6.07655e+02 -1.43866e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52168e+04 -8.86496e+04 6.72811e+05 2.95552e+02 3.61805e+01 Constr. rmsd 2.93851e-06 DD step 19941999 vol min/aver 0.367 load imb.: force 9.2% pme mesh/force 1.099 Step Time 19942000 39884.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52688e+03 2.43614e+04 1.78699e+04 2.09384e+02 3.39441e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53545e+04 -2.54823e+03 -2.57953e+05 6.24286e+02 -1.44160e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49698e+04 -8.91907e+04 6.72845e+05 2.94230e+02 -5.00741e+02 Constr. rmsd 3.02887e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19942999 vol min/aver 0.348! load imb.: force 9.7% pme mesh/force 1.056 Step Time 19943000 39886.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39256e+03 2.42600e+04 1.78831e+04 1.78560e+02 3.52199e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58369e+04 -1.66913e+03 -2.59175e+05 5.89292e+02 -1.44182e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43393e+04 -8.98424e+04 6.73006e+05 2.90855e+02 4.75510e+01 Constr. rmsd 2.96523e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19943999 vol min/aver 0.359! load imb.: force 12.9% pme mesh/force 1.053 Step Time 19944000 39888.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49483e+03 2.44836e+04 1.77866e+04 2.30353e+02 3.56995e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57834e+04 -1.88023e+03 -2.59128e+05 6.54115e+02 -1.44005e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56203e+04 -8.83849e+04 6.73025e+05 2.97712e+02 3.95788e+02 Constr. rmsd 3.08891e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19944999 vol min/aver 0.359! load imb.: force 9.9% pme mesh/force 1.034 Step Time 19945000 39890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48847e+03 2.39845e+04 1.79327e+04 1.78027e+02 3.40161e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56525e+04 -2.81382e+03 -2.58388e+05 6.31898e+02 -1.44932e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60386e+04 -8.88934e+04 6.73080e+05 2.99951e+02 -3.68391e+02 Constr. rmsd 3.13904e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19945999 vol min/aver 0.353! load imb.: force 11.9% pme mesh/force 1.065 Step Time 19946000 39892.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57158e+03 2.46055e+04 1.78820e+04 1.98241e+02 3.43893e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54594e+04 -2.56125e+03 -2.57366e+05 6.44188e+02 -1.43128e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56710e+04 -8.74566e+04 6.73183e+05 2.97983e+02 -1.52878e+02 Constr. rmsd 3.01338e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19946999 vol min/aver 0.337! load imb.: force 10.3% pme mesh/force 1.074 Step Time 19947000 39894.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57932e+03 2.42069e+04 1.77288e+04 1.97346e+02 3.41046e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57746e+04 -1.99568e+03 -2.59063e+05 6.10405e+02 -1.44550e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51906e+04 -8.93598e+04 6.73188e+05 2.95412e+02 1.91837e+02 Constr. rmsd 3.07797e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19947999 vol min/aver 0.345! load imb.: force 7.2% pme mesh/force 1.092 Step Time 19948000 39896.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47579e+03 2.44739e+04 1.77670e+04 1.88467e+02 3.65227e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56912e+04 -2.14825e+03 -2.58075e+05 6.36718e+02 -1.43338e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58260e+04 -8.75121e+04 6.73189e+05 2.98813e+02 4.07292e+02 Constr. rmsd 3.10110e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19948999 vol min/aver 0.350! load imb.: force 9.1% pme mesh/force 1.072 Step Time 19949000 39898.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36452e+03 2.46442e+04 1.78822e+04 1.62804e+02 3.49128e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58544e+04 -1.89902e+03 -2.58858e+05 5.99641e+02 -1.43758e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51651e+04 -8.85931e+04 6.73199e+05 2.95275e+02 6.81969e+01 Constr. rmsd 3.02932e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19949999 vol min/aver 0.332! load imb.: force 10.2% pme mesh/force 1.107 Step Time 19950000 39900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62445e+03 2.46359e+04 1.79405e+04 1.80241e+02 3.49355e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55334e+04 -2.67774e+03 -2.57803e+05 6.25640e+02 -1.43448e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60666e+04 -8.73810e+04 6.73338e+05 3.00101e+02 1.23038e+02 Constr. rmsd 3.00856e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19950999 vol min/aver 0.325! load imb.: force 11.3% pme mesh/force 1.097 Step Time 19951000 39902.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61551e+03 2.46038e+04 1.80921e+04 1.87544e+02 3.41796e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57459e+04 -1.74699e+03 -2.58757e+05 6.71576e+02 -1.43170e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53067e+04 -8.78628e+04 6.73378e+05 2.96033e+02 2.15252e+02 Constr. rmsd 2.98528e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19951999 vol min/aver 0.318! load imb.: force 10.5% pme mesh/force 1.077 Step Time 19952000 39904.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43772e+03 2.45849e+04 1.79176e+04 1.78202e+02 3.53413e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56217e+04 -3.20106e+03 -2.57701e+05 6.03716e+02 -1.44024e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55687e+04 -8.84558e+04 6.73411e+05 2.97436e+02 3.25197e+02 Constr. rmsd 3.04874e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19952999 vol min/aver 0.361! load imb.: force 7.5% pme mesh/force 1.053 Step Time 19953000 39906.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29879e+03 2.44867e+04 1.79667e+04 1.95373e+02 3.43832e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58247e+04 -2.24593e+03 -2.58451e+05 5.90153e+02 -1.43896e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53575e+04 -8.85383e+04 6.73386e+05 2.96305e+02 8.29175e+00 Constr. rmsd 3.08539e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19953999 vol min/aver 0.360! load imb.: force 24.9% pme mesh/force 1.029 Step Time 19954000 39908.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35323e+03 2.46727e+04 1.77501e+04 2.09814e+02 3.42285e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58046e+04 -2.46189e+03 -2.58425e+05 6.12376e+02 -1.44061e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47265e+04 -8.93349e+04 6.73348e+05 2.92927e+02 -1.64698e+02 Constr. rmsd 2.92079e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19954999 vol min/aver 0.333! load imb.: force 12.7% pme mesh/force 1.031 Step Time 19955000 39910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65996e+03 2.45979e+04 1.79408e+04 1.94470e+02 3.41720e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57226e+04 -2.75573e+03 -2.57839e+05 6.06174e+02 -1.43455e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50810e+04 -8.83745e+04 6.73448e+05 2.94825e+02 -4.66488e+02 Constr. rmsd 3.00725e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19955999 vol min/aver 0.364! load imb.: force 9.4% pme mesh/force 1.064 Step Time 19956000 39912.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46288e+03 2.38484e+04 1.77873e+04 1.65221e+02 3.58016e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60322e+04 -2.24518e+03 -2.58894e+05 6.09843e+02 -1.44654e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54760e+04 -8.91776e+04 6.73533e+05 2.96939e+02 4.38655e+02 Constr. rmsd 2.90526e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19956999 vol min/aver 0.361! load imb.: force 10.2% pme mesh/force 1.100 Step Time 19957000 39914.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44667e+03 2.47029e+04 1.79788e+04 1.82757e+02 3.38980e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58820e+04 -2.65648e+03 -2.58377e+05 6.08083e+02 -1.43843e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57642e+04 -8.80785e+04 6.73611e+05 2.98482e+02 1.76412e+01 Constr. rmsd 2.87704e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19957999 vol min/aver 0.347! load imb.: force 12.0% pme mesh/force 1.095 Step Time 19958000 39916.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59022e+03 2.44207e+04 1.78510e+04 1.85031e+02 3.38658e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58549e+04 -2.63277e+03 -2.58451e+05 6.06378e+02 -1.44189e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56467e+04 -8.85427e+04 6.73697e+05 2.97853e+02 8.23948e+01 Constr. rmsd 3.13749e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19958999 vol min/aver 0.331! load imb.: force 11.8% pme mesh/force 1.120 Step Time 19959000 39918.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59412e+03 2.47399e+04 1.78664e+04 1.87684e+02 3.46602e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58497e+04 -2.90836e+03 -2.58096e+05 6.63656e+02 -1.43637e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50231e+04 -8.86137e+04 6.73624e+05 2.94515e+02 -7.49763e+01 Constr. rmsd 2.98142e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19959999 vol min/aver 0.357! load imb.: force 12.1% pme mesh/force 1.042 Step Time 19960000 39920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58978e+03 2.41692e+04 1.77099e+04 1.69022e+02 3.47682e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62645e+04 -1.82985e+03 -2.59320e+05 6.31212e+02 -1.44139e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50151e+04 -8.91241e+04 6.73518e+05 2.94472e+02 -1.86713e+02 Constr. rmsd 2.96342e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19960999 vol min/aver 0.360! load imb.: force 12.0% pme mesh/force 1.103 Step Time 19961000 39922.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45667e+03 2.40982e+04 1.79017e+04 2.10449e+02 3.52873e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61570e+04 -2.07612e+03 -2.59654e+05 6.62083e+02 -1.44715e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51978e+04 -8.95173e+04 6.73493e+05 2.95450e+02 6.81389e+01 Constr. rmsd 2.98222e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19961999 vol min/aver 0.378! load imb.: force 10.3% pme mesh/force 1.076 Step Time 19962000 39924.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39285e+03 2.41597e+04 1.77063e+04 1.97480e+02 3.43054e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59895e+04 -2.21613e+03 -2.58888e+05 6.21184e+02 -1.44606e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57391e+04 -8.88672e+04 6.73589e+05 2.98348e+02 2.59121e+02 Constr. rmsd 3.10247e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19962999 vol min/aver 0.362! load imb.: force 12.4% pme mesh/force 1.100 Step Time 19963000 39926.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64222e+03 2.44217e+04 1.79791e+04 1.69567e+02 3.44282e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61044e+04 -2.29346e+03 -2.59359e+05 6.35172e+02 -1.44258e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55882e+04 -8.86696e+04 6.73632e+05 2.97540e+02 1.60716e+02 Constr. rmsd 3.01867e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19963999 vol min/aver 0.364! load imb.: force 15.8% pme mesh/force 1.105 Step Time 19964000 39928.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47973e+03 2.40248e+04 1.79134e+04 1.84158e+02 3.39713e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61346e+04 -2.10344e+03 -2.59248e+05 7.18040e+02 -1.44500e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49041e+04 -8.95960e+04 6.73774e+05 2.93878e+02 5.11728e+00 Constr. rmsd 2.98878e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19964999 vol min/aver 0.352! load imb.: force 12.5% pme mesh/force 1.088 Step Time 19965000 39930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30121e+03 2.45313e+04 1.78940e+04 1.76043e+02 3.47801e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62394e+04 -2.71529e+03 -2.58800e+05 6.42757e+02 -1.44252e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56826e+04 -8.85698e+04 6.73804e+05 2.98045e+02 -1.46363e+02 Constr. rmsd 3.07481e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19965999 vol min/aver 0.343! load imb.: force 11.9% pme mesh/force 1.097 Step Time 19966000 39932.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.74347e+03 2.39438e+04 1.78874e+04 2.07934e+02 3.53273e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61435e+04 -2.64962e+03 -2.57772e+05 6.42403e+02 -1.43320e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55586e+04 -8.77613e+04 6.73626e+05 2.97382e+02 -2.60867e+02 Constr. rmsd 2.97100e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19966999 vol min/aver 0.349! load imb.: force 10.2% pme mesh/force 1.114 Step Time 19967000 39934.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42788e+03 2.42493e+04 1.77466e+04 2.06830e+02 3.39318e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61861e+04 -1.32162e+03 -2.59759e+05 6.09431e+02 -1.44261e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55054e+04 -8.87561e+04 6.73661e+05 2.97097e+02 3.40821e+02 Constr. rmsd 3.05277e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19967999 vol min/aver 0.354! load imb.: force 10.1% pme mesh/force 1.103 Step Time 19968000 39936.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26510e+03 2.43878e+04 1.78143e+04 1.90606e+02 3.53884e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60662e+04 -2.23337e+03 -2.57906e+05 6.38131e+02 -1.43239e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53319e+04 -8.79070e+04 6.73606e+05 2.96168e+02 1.05301e+01 Constr. rmsd 3.03503e-06 DD step 19968999 vol min/aver 0.339 load imb.: force 10.9% pme mesh/force 1.124 Step Time 19969000 39938.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49824e+03 2.45954e+04 1.75627e+04 2.19396e+02 3.49415e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62843e+04 -1.68637e+03 -2.59496e+05 5.89826e+02 -1.43938e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56277e+04 -8.83106e+04 6.73729e+05 2.97751e+02 2.26850e+02 Constr. rmsd 3.09935e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19969999 vol min/aver 0.331! load imb.: force 10.8% pme mesh/force 1.105 Step Time 19970000 39940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47878e+03 2.37567e+04 1.77945e+04 1.78351e+02 3.62053e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64118e+04 -2.43242e+03 -2.59325e+05 6.34594e+02 -1.44882e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53190e+04 -8.95632e+04 6.73812e+05 2.96099e+02 -1.62262e+02 Constr. rmsd 3.02024e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19970999 vol min/aver 0.340! load imb.: force 11.8% pme mesh/force 1.102 Step Time 19971000 39942.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60845e+03 2.46091e+04 1.76687e+04 1.79446e+02 3.37592e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59021e+04 -1.51222e+03 -2.59290e+05 6.03935e+02 -1.43854e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54270e+04 -8.84271e+04 6.73908e+05 2.96677e+02 2.27716e+02 Constr. rmsd 3.02901e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19971999 vol min/aver 0.330! load imb.: force 12.5% pme mesh/force 1.132 Step Time 19972000 39944.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54626e+03 2.40824e+04 1.79743e+04 2.06088e+02 3.36857e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59696e+04 -2.32238e+03 -2.58648e+05 6.11885e+02 -1.44211e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54609e+04 -8.87500e+04 6.73945e+05 2.96859e+02 -5.28214e+02 Constr. rmsd 3.06235e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19972999 vol min/aver 0.346! load imb.: force 12.5% pme mesh/force 1.126 Step Time 19973000 39946.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65089e+03 2.39681e+04 1.76902e+04 2.28476e+02 3.36522e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62149e+04 -2.39447e+03 -2.58359e+05 6.43049e+02 -1.43993e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48391e+04 -8.91534e+04 6.73897e+05 2.93530e+02 -3.39373e+02 Constr. rmsd 3.06806e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19973999 vol min/aver 0.340! load imb.: force 10.7% pme mesh/force 1.075 Step Time 19974000 39948.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43157e+03 2.45828e+04 1.78768e+04 1.96264e+02 3.44020e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60060e+04 -2.58873e+03 -2.58411e+05 6.34897e+02 -1.43832e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57491e+04 -8.80825e+04 6.73995e+05 2.98401e+02 -6.06646e+01 Constr. rmsd 3.02831e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19974999 vol min/aver 0.348! load imb.: force 7.5% pme mesh/force 1.112 Step Time 19975000 39950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47715e+03 2.45253e+04 1.79756e+04 1.74938e+02 3.51004e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60286e+04 -3.61174e+03 -2.57615e+05 6.22504e+02 -1.43913e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48806e+04 -8.90324e+04 6.74130e+05 2.93752e+02 -3.19501e+02 Constr. rmsd 3.12983e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19975999 vol min/aver 0.344! load imb.: force 10.0% pme mesh/force 1.111 Step Time 19976000 39952.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27470e+03 2.44968e+04 1.78438e+04 1.99168e+02 3.44978e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61308e+04 -1.88674e+03 -2.59765e+05 6.21405e+02 -1.44635e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53771e+04 -8.92583e+04 6.74192e+05 2.96410e+02 -2.85676e+02 Constr. rmsd 3.05068e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19976999 vol min/aver 0.358! load imb.: force 9.7% pme mesh/force 1.103 Step Time 19977000 39954.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41767e+03 2.44375e+04 1.80703e+04 1.81283e+02 3.43129e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59116e+04 -1.91059e+03 -2.60057e+05 6.21192e+02 -1.44897e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52257e+04 -8.96710e+04 6.74480e+05 2.95600e+02 4.04860e+01 Constr. rmsd 3.07259e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19977999 vol min/aver 0.370! load imb.: force 10.2% pme mesh/force 1.071 Step Time 19978000 39956.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56040e+03 2.44797e+04 1.79919e+04 2.07828e+02 3.30242e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58797e+04 -2.58980e+03 -2.59112e+05 5.89827e+02 -1.44690e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51383e+04 -8.95514e+04 6.74480e+05 2.95132e+02 -3.67487e+02 Constr. rmsd 3.16056e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19978999 vol min/aver 0.354! load imb.: force 12.4% pme mesh/force 1.126 Step Time 19979000 39958.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49507e+03 2.41972e+04 1.78725e+04 1.50003e+02 3.44896e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60559e+04 -2.12262e+03 -2.59711e+05 6.26430e+02 -1.44988e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53734e+04 -8.96141e+04 6.74567e+05 2.96390e+02 3.26012e+02 Constr. rmsd 3.06028e-06 DD step 19979999 vol min/aver 0.339 load imb.: force 12.9% pme mesh/force 1.076 Step Time 19980000 39960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42637e+03 2.41807e+04 1.78309e+04 1.81483e+02 3.53811e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61815e+04 -2.67786e+03 -2.59019e+05 6.09901e+02 -1.44748e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53521e+04 -8.93957e+04 6.74655e+05 2.96276e+02 1.57318e+02 Constr. rmsd 3.07624e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19980999 vol min/aver 0.316! load imb.: force 18.6% pme mesh/force 1.000 Step Time 19981000 39962.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48139e+03 2.44932e+04 1.79260e+04 2.16286e+02 3.55938e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59958e+04 -2.77702e+03 -2.59270e+05 6.43822e+02 -1.44732e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47399e+04 -8.99916e+04 6.74682e+05 2.93000e+02 1.56003e+02 Constr. rmsd 3.01148e-06 DD step 19981999 vol min/aver 0.347 load imb.: force 13.5% pme mesh/force 1.118 Step Time 19982000 39964.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55312e+03 2.46135e+04 1.79412e+04 1.81304e+02 3.59287e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61227e+04 -1.86812e+03 -2.59425e+05 6.55184e+02 -1.43633e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44960e+04 -8.91371e+04 6.74609e+05 2.91694e+02 4.13956e+02 Constr. rmsd 2.98369e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19982999 vol min/aver 0.341! load imb.: force 12.1% pme mesh/force 1.063 Step Time 19983000 39966.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44493e+03 2.43375e+04 1.78977e+04 2.09111e+02 3.41408e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61868e+04 -2.67726e+03 -2.58471e+05 6.21111e+02 -1.44037e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51973e+04 -8.88393e+04 6.74447e+05 2.95448e+02 -2.66860e+02 Constr. rmsd 3.12352e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19983999 vol min/aver 0.346! load imb.: force 9.4% pme mesh/force 1.070 Step Time 19984000 39968.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45418e+03 2.43610e+04 1.78967e+04 2.06871e+02 3.37471e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57075e+04 -1.84084e+03 -2.59063e+05 5.78912e+02 -1.44324e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49671e+04 -8.93571e+04 6.74415e+05 2.94216e+02 3.66084e+02 Constr. rmsd 2.87261e-06 DD step 19984999 vol min/aver 0.342 load imb.: force 8.1% pme mesh/force 1.075 Step Time 19985000 39970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40748e+03 2.41880e+04 1.79068e+04 1.64174e+02 3.47036e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59373e+04 -2.15087e+03 -2.58917e+05 6.05279e+02 -1.44388e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49612e+04 -8.94272e+04 6.74459e+05 2.94184e+02 -1.73827e+02 Constr. rmsd 2.98525e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19985999 vol min/aver 0.347! load imb.: force 13.4% pme mesh/force 1.059 Step Time 19986000 39972.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40450e+03 2.41223e+04 1.79349e+04 1.99183e+02 3.48824e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61694e+04 -2.67913e+03 -2.58834e+05 6.17229e+02 -1.44578e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55719e+04 -8.90059e+04 6.74525e+05 2.97453e+02 -1.16896e+02 Constr. rmsd 3.15553e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19986999 vol min/aver 0.344! load imb.: force 11.2% pme mesh/force 1.068 Step Time 19987000 39974.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38706e+03 2.41486e+04 1.77951e+04 1.64781e+02 3.53780e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59120e+04 -2.09848e+03 -2.58961e+05 6.03885e+02 -1.44510e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51884e+04 -8.93220e+04 6.74398e+05 2.95400e+02 4.94665e+02 Constr. rmsd 3.11638e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19987999 vol min/aver 0.332! load imb.: force 13.1% pme mesh/force 1.058 Step Time 19988000 39976.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39133e+03 2.43402e+04 1.79222e+04 1.95037e+02 3.49807e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58583e+04 -2.11664e+03 -2.59178e+05 6.45415e+02 -1.44444e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48849e+04 -8.95594e+04 6.74460e+05 2.93775e+02 6.78244e+01 Constr. rmsd 3.05051e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19988999 vol min/aver 0.357! load imb.: force 8.7% pme mesh/force 1.110 Step Time 19989000 39978.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31769e+03 2.43070e+04 1.79466e+04 1.81199e+02 3.55564e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61143e+04 -2.21968e+03 -2.58856e+05 6.58248e+02 -1.43995e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56114e+04 -8.83832e+04 6.74443e+05 2.97664e+02 3.67629e+02 Constr. rmsd 2.88489e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19989999 vol min/aver 0.347! load imb.: force 10.4% pme mesh/force 1.098 Step Time 19990000 39980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42539e+03 2.44926e+04 1.78946e+04 1.51178e+02 3.48286e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60796e+04 -1.78535e+03 -2.59212e+05 6.05659e+02 -1.43866e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56189e+04 -8.82470e+04 6.74395e+05 2.97704e+02 2.01586e+02 Constr. rmsd 2.94107e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19990999 vol min/aver 0.337! load imb.: force 10.1% pme mesh/force 1.097 Step Time 19991000 39982.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43380e+03 2.41382e+04 1.78898e+04 1.93992e+02 3.41816e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60151e+04 -1.14868e+03 -2.60312e+05 6.50282e+02 -1.44722e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55296e+04 -8.91921e+04 6.74387e+05 2.97226e+02 4.97116e+02 Constr. rmsd 3.10772e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19991999 vol min/aver 0.354! load imb.: force 9.0% pme mesh/force 1.060 Step Time 19992000 39984.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52903e+03 2.44102e+04 1.80597e+04 2.06314e+02 3.53795e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59441e+04 -2.54314e+03 -2.58749e+05 6.54780e+02 -1.43950e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52824e+04 -8.86674e+04 6.74567e+05 2.95903e+02 1.60761e+02 Constr. rmsd 2.96775e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19992999 vol min/aver 0.334! load imb.: force 11.7% pme mesh/force 1.091 Step Time 19993000 39986.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46279e+03 2.41219e+04 1.79191e+04 1.88946e+02 3.40931e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59456e+04 -2.07759e+03 -2.59245e+05 6.42359e+02 -1.44632e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44685e+04 -9.01639e+04 6.74558e+05 2.91547e+02 -1.78366e+02 Constr. rmsd 3.21032e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19993999 vol min/aver 0.321! load imb.: force 8.9% pme mesh/force 1.113 Step Time 19994000 39988.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32801e+03 2.40553e+04 1.80364e+04 1.94201e+02 3.45620e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57311e+04 -1.90380e+03 -2.59239e+05 6.36296e+02 -1.44705e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53816e+04 -8.93238e+04 6.74761e+05 2.96434e+02 1.87829e+02 Constr. rmsd 3.00294e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19994999 vol min/aver 0.319! load imb.: force 14.9% pme mesh/force 1.103 Step Time 19995000 39990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45648e+03 2.43861e+04 1.76707e+04 1.79741e+02 3.28046e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61864e+04 -2.45525e+03 -2.58627e+05 6.42639e+02 -1.44280e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53662e+04 -8.89139e+04 6.74958e+05 2.96352e+02 -3.83620e+01 Constr. rmsd 3.09340e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19995999 vol min/aver 0.318! load imb.: force 10.2% pme mesh/force 1.070 Step Time 19996000 39992.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66074e+03 2.46745e+04 1.79298e+04 1.92914e+02 3.44466e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60036e+04 -3.18953e+03 -2.57595e+05 6.17631e+02 -1.43260e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59068e+04 -8.73536e+04 6.74873e+05 2.99246e+02 -7.91331e+01 Constr. rmsd 3.18987e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19996999 vol min/aver 0.338! load imb.: force 10.2% pme mesh/force 1.138 Step Time 19997000 39994.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49119e+03 2.50226e+04 1.77239e+04 1.87221e+02 3.35891e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61506e+04 -2.68283e+03 -2.57977e+05 6.53384e+02 -1.43072e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53558e+04 -8.77161e+04 6.74842e+05 2.96296e+02 1.93084e+01 Constr. rmsd 3.04234e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 19997999 vol min/aver 0.340! load imb.: force 11.2% pme mesh/force 1.051 Step Time 19998000 39996.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41750e+03 2.42120e+04 1.78503e+04 2.19020e+02 3.54016e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60977e+04 -2.59882e+03 -2.58504e+05 6.30108e+02 -1.44136e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53977e+04 -8.87379e+04 6.74926e+05 2.96520e+02 3.05186e+00 Constr. rmsd 3.08747e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19998999 vol min/aver 0.351! load imb.: force 13.1% pme mesh/force 1.094 Step Time 19999000 39998.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38921e+03 2.40617e+04 1.79194e+04 1.89662e+02 3.52673e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61172e+04 -2.90604e+03 -2.58079e+05 6.19021e+02 -1.44162e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60283e+04 -8.81339e+04 6.74837e+05 2.99896e+02 7.42285e+01 Constr. rmsd 3.12341e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19999999 vol min/aver 0.363! load imb.: force 8.1% pme mesh/force 1.115 Step Time 20000000 40000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63374e+03 2.43299e+04 1.78922e+04 1.75107e+02 3.41746e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60486e+04 -2.27710e+03 -2.59511e+05 6.48321e+02 -1.44642e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52625e+04 -8.93800e+04 6.75017e+05 2.95797e+02 -4.06776e+02 Constr. rmsd 3.03914e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20000999 vol min/aver 0.341! load imb.: force 13.3% pme mesh/force 1.089 Step Time 20001000 40002.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42284e+03 2.42535e+04 1.79865e+04 1.93476e+02 3.43357e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59631e+04 -1.71893e+03 -2.59622e+05 6.34311e+02 -1.44454e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57183e+04 -8.87356e+04 6.75079e+05 2.98236e+02 3.40966e+02 Constr. rmsd 2.91448e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20001999 vol min/aver 0.308! load imb.: force 9.6% pme mesh/force 1.122 Step Time 20002000 40004.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53332e+03 2.40598e+04 1.78875e+04 1.55169e+02 3.50496e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58497e+04 -1.49608e+03 -2.59375e+05 6.45394e+02 -1.44235e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49942e+04 -8.92407e+04 6.75043e+05 2.94360e+02 5.34084e+02 Constr. rmsd 3.07386e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20002999 vol min/aver 0.299! load imb.: force 10.4% pme mesh/force 1.102 Step Time 20003000 40006.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58553e+03 2.43361e+04 1.78315e+04 1.77797e+02 3.50793e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61086e+04 -1.92130e+03 -2.59285e+05 6.59719e+02 -1.43999e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53558e+04 -8.86428e+04 6.75146e+05 2.96296e+02 1.31838e+02 Constr. rmsd 3.10966e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20003999 vol min/aver 0.306! load imb.: force 10.2% pme mesh/force 1.078 Step Time 20004000 40008.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54435e+03 2.41572e+04 1.78577e+04 1.95922e+02 3.46301e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58534e+04 -2.63121e+03 -2.57753e+05 6.17632e+02 -1.43695e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50895e+04 -8.86054e+04 6.75206e+05 2.94871e+02 -2.64679e+01 Constr. rmsd 3.04718e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20004999 vol min/aver 0.314! load imb.: force 10.5% pme mesh/force 1.148 Step Time 20005000 40010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42309e+03 2.42948e+04 1.78802e+04 1.66629e+02 3.35256e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54858e+04 -2.05309e+03 -2.59021e+05 5.97048e+02 -1.44874e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54046e+04 -8.94690e+04 6.75149e+05 2.96557e+02 1.28931e+02 Constr. rmsd 2.95138e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20005999 vol min/aver 0.322! load imb.: force 12.6% pme mesh/force 1.108 Step Time 20006000 40012.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68874e+03 2.43459e+04 1.80184e+04 2.05941e+02 3.43904e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57042e+04 -1.71524e+03 -2.59432e+05 6.22169e+02 -1.44123e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48154e+04 -8.93071e+04 6.75177e+05 2.93404e+02 -2.08099e+02 Constr. rmsd 2.91283e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20006999 vol min/aver 0.310! load imb.: force 12.2% pme mesh/force 1.112 Step Time 20007000 40014.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58385e+03 2.41427e+04 1.77555e+04 2.04701e+02 3.46315e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58135e+04 -1.95946e+03 -2.59772e+05 5.99253e+02 -1.45169e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50106e+04 -9.01587e+04 6.75190e+05 2.94448e+02 -1.80439e+02 Constr. rmsd 2.98724e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20007999 vol min/aver 0.327! load imb.: force 11.5% pme mesh/force 1.103 Step Time 20008000 40016.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45505e+03 2.41921e+04 1.77737e+04 1.73888e+02 3.42343e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57983e+04 -2.20133e+03 -2.59351e+05 5.81583e+02 -1.45154e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45816e+04 -9.05726e+04 6.75324e+05 2.92152e+02 2.36783e+02 Constr. rmsd 3.07162e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20008999 vol min/aver 0.340! load imb.: force 11.1% pme mesh/force 1.072 Step Time 20009000 40018.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57670e+03 2.40365e+04 1.77185e+04 1.87278e+02 3.44023e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55505e+04 -2.14412e+03 -2.59308e+05 6.00882e+02 -1.45341e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54592e+04 -8.98821e+04 6.75379e+05 2.96849e+02 -2.68243e+02 Constr. rmsd 3.10407e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20009999 vol min/aver 0.333! load imb.: force 10.5% pme mesh/force 1.089 Step Time 20010000 40020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30778e+03 2.42516e+04 1.78225e+04 2.08865e+02 3.39806e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55939e+04 -2.70951e+03 -2.58713e+05 5.82138e+02 -1.45258e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41878e+04 -9.10699e+04 6.75409e+05 2.90044e+02 -4.82949e+02 Constr. rmsd 2.94209e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20010999 vol min/aver 0.338! load imb.: force 12.3% pme mesh/force 1.094 Step Time 20011000 40022.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44968e+03 2.42447e+04 1.78500e+04 1.80813e+02 3.34602e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53516e+04 -2.62463e+03 -2.58444e+05 6.47617e+02 -1.44998e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47841e+04 -9.02143e+04 6.75473e+05 2.93236e+02 -1.71534e+02 Constr. rmsd 2.83872e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20011999 vol min/aver 0.331! load imb.: force 10.7% pme mesh/force 1.070 Step Time 20012000 40024.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36924e+03 2.41630e+04 1.76817e+04 1.88468e+02 3.40228e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54567e+04 -2.55779e+03 -2.58476e+05 6.55876e+02 -1.45117e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46604e+04 -9.04565e+04 6.75479e+05 2.92574e+02 -1.22288e+02 Constr. rmsd 2.92872e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20012999 vol min/aver 0.306! load imb.: force 11.8% pme mesh/force 1.087 Step Time 20013000 40026.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41402e+03 2.42144e+04 1.78012e+04 2.13686e+02 3.33766e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56262e+04 -2.40467e+03 -2.58909e+05 6.11206e+02 -1.45095e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50486e+04 -9.00468e+04 6.75424e+05 2.94652e+02 -2.11293e+02 Constr. rmsd 2.92403e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20013999 vol min/aver 0.326! load imb.: force 10.8% pme mesh/force 1.133 Step Time 20014000 40028.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32845e+03 2.37138e+04 1.75638e+04 1.87938e+02 3.41737e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59894e+04 -2.30065e+03 -2.59089e+05 6.15264e+02 -1.45574e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52638e+04 -9.03098e+04 6.75606e+05 2.95804e+02 2.27267e+02 Constr. rmsd 3.08555e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20014999 vol min/aver 0.316! load imb.: force 9.3% pme mesh/force 1.111 Step Time 20015000 40030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52804e+03 2.42298e+04 1.79185e+04 2.01352e+02 3.41848e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56309e+04 -2.29046e+03 -2.58939e+05 5.86758e+02 -1.44715e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52224e+04 -8.94928e+04 6.75719e+05 2.95582e+02 2.36162e+02 Constr. rmsd 3.01277e-06 DD step 20015999 vol min/aver 0.323 load imb.: force 12.9% pme mesh/force 1.101 Step Time 20016000 40032.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47179e+03 2.43673e+04 1.78347e+04 2.16887e+02 3.46786e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56726e+04 -2.44105e+03 -2.59006e+05 6.06505e+02 -1.44810e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50154e+04 -8.97943e+04 6.75787e+05 2.94474e+02 2.43244e+02 Constr. rmsd 3.04436e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20016999 vol min/aver 0.336! load imb.: force 10.8% pme mesh/force 1.098 Step Time 20017000 40034.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29732e+03 2.45964e+04 1.78165e+04 1.76823e+02 3.38638e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54906e+04 -2.67105e+03 -2.57924e+05 6.24578e+02 -1.44207e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54816e+04 -8.87250e+04 6.75695e+05 2.96970e+02 -5.90020e+01 Constr. rmsd 2.92065e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20017999 vol min/aver 0.312! load imb.: force 9.9% pme mesh/force 1.124 Step Time 20018000 40036.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50806e+03 2.42487e+04 1.77891e+04 1.77061e+02 3.41190e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55430e+04 -1.71522e+03 -2.59150e+05 6.64369e+02 -1.44523e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57952e+04 -8.87275e+04 6.75767e+05 2.98648e+02 -1.61856e+01 Constr. rmsd 3.08223e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20018999 vol min/aver 0.313! load imb.: force 10.6% pme mesh/force 1.117 Step Time 20019000 40038.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40030e+03 2.44376e+04 1.77889e+04 2.00724e+02 3.45433e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56735e+04 -2.57126e+03 -2.58297e+05 5.97935e+02 -1.44315e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56121e+04 -8.87033e+04 6.75800e+05 2.97668e+02 5.05203e+02 Constr. rmsd 3.22484e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20019999 vol min/aver 0.330! load imb.: force 9.6% pme mesh/force 1.116 Step Time 20020000 40040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39689e+03 2.43470e+04 1.78867e+04 2.07430e+02 3.45188e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56192e+04 -2.24137e+03 -2.58037e+05 6.25807e+02 -1.43744e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61080e+04 -8.76356e+04 6.75787e+05 3.00322e+02 3.75246e+02 Constr. rmsd 3.07953e-06 DD step 20020999 vol min/aver 0.327 load imb.: force 8.5% pme mesh/force 1.134 Step Time 20021000 40042.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42987e+03 2.45348e+04 1.78197e+04 1.65357e+02 3.34746e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56976e+04 -2.55950e+03 -2.58088e+05 6.20149e+02 -1.44032e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60466e+04 -8.79858e+04 6.75670e+05 2.99994e+02 2.71753e+01 Constr. rmsd 2.89222e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20021999 vol min/aver 0.312! load imb.: force 11.2% pme mesh/force 1.098 Step Time 20022000 40044.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33070e+03 2.42163e+04 1.77267e+04 1.87828e+02 3.44903e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58898e+04 -2.21115e+03 -2.58815e+05 5.91630e+02 -1.44634e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60636e+04 -8.85701e+04 6.75650e+05 3.00085e+02 -5.48155e+01 Constr. rmsd 3.03324e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20022999 vol min/aver 0.339! load imb.: force 12.0% pme mesh/force 1.117 Step Time 20023000 40046.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46907e+03 2.40342e+04 1.78141e+04 1.88659e+02 3.51279e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59961e+04 -1.97730e+03 -2.59218e+05 6.49268e+02 -1.44531e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60664e+04 -8.84650e+04 6.75597e+05 3.00100e+02 3.41202e+02 Constr. rmsd 3.05907e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20023999 vol min/aver 0.306! load imb.: force 8.7% pme mesh/force 1.118 Step Time 20024000 40048.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42679e+03 2.43842e+04 1.78170e+04 1.61545e+02 3.44783e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56732e+04 -2.00321e+03 -2.57994e+05 6.34648e+02 -1.43452e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57840e+04 -8.76678e+04 6.75610e+05 2.98588e+02 -2.50423e+02 Constr. rmsd 3.16103e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20024999 vol min/aver 0.288! load imb.: force 14.3% pme mesh/force 1.105 Step Time 20025000 40050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51382e+03 2.44736e+04 1.79497e+04 1.63599e+02 3.47260e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56163e+04 -1.71479e+03 -2.59220e+05 6.46959e+02 -1.44099e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50850e+04 -8.90137e+04 6.75775e+05 2.94847e+02 4.64621e+02 Constr. rmsd 3.01109e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20025999 vol min/aver 0.300! load imb.: force 10.9% pme mesh/force 1.125 Step Time 20026000 40052.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61137e+03 2.39883e+04 1.79738e+04 1.98140e+02 3.45167e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59368e+04 -3.03182e+03 -2.57618e+05 6.60035e+02 -1.43830e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50895e+04 -8.87407e+04 6.75768e+05 2.94870e+02 -4.55070e+02 Constr. rmsd 2.85709e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20026999 vol min/aver 0.304! load imb.: force 12.6% pme mesh/force 1.132 Step Time 20027000 40054.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49263e+03 2.42409e+04 1.79488e+04 1.91622e+02 3.48920e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58089e+04 -2.65387e+03 -2.58552e+05 6.20530e+02 -1.44413e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53220e+04 -8.90911e+04 6.75866e+05 2.96115e+02 -7.39524e+02 Constr. rmsd 2.92207e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20027999 vol min/aver 0.319! load imb.: force 10.4% pme mesh/force 1.126 Step Time 20028000 40056.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45128e+03 2.42518e+04 1.79942e+04 1.68169e+02 3.48397e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56945e+04 -2.12741e+03 -2.59476e+05 6.12613e+02 -1.44947e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50388e+04 -8.99082e+04 6.75979e+05 2.94599e+02 -2.83660e+02 Constr. rmsd 3.03357e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20028999 vol min/aver 0.334! load imb.: force 11.9% pme mesh/force 1.099 Step Time 20029000 40058.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57343e+03 2.40439e+04 1.77973e+04 1.73585e+02 3.41449e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57318e+04 -1.92519e+03 -2.59753e+05 6.77783e+02 -1.45266e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48994e+04 -9.03666e+04 6.76132e+05 2.93853e+02 2.51510e+02 Constr. rmsd 3.06399e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20029999 vol min/aver 0.338! load imb.: force 8.8% pme mesh/force 1.129 Step Time 20030000 40060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47726e+03 2.43754e+04 1.80302e+04 1.41451e+02 3.40011e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57791e+04 -1.77570e+03 -2.59864e+05 6.33764e+02 -1.44803e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53950e+04 -8.94079e+04 6.76188e+05 2.96506e+02 -1.11438e+02 Constr. rmsd 2.99942e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20030999 vol min/aver 0.339! load imb.: force 8.9% pme mesh/force 1.143 Step Time 20031000 40062.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39253e+03 2.42321e+04 1.77278e+04 2.25241e+02 3.24383e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58532e+04 -2.36894e+03 -2.59384e+05 6.33507e+02 -1.45445e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48617e+04 -9.05830e+04 6.76159e+05 2.93651e+02 -3.35837e+02 Constr. rmsd 3.00741e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20031999 vol min/aver 0.338! load imb.: force 12.3% pme mesh/force 1.115 Step Time 20032000 40064.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36587e+03 2.41967e+04 1.77314e+04 1.79701e+02 3.46338e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61622e+04 -2.45571e+03 -2.59374e+05 6.30054e+02 -1.45101e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49764e+04 -9.01241e+04 6.76182e+05 2.94265e+02 4.01721e+02 Constr. rmsd 3.05834e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20032999 vol min/aver 0.333! load imb.: force 9.5% pme mesh/force 1.116 Step Time 20033000 40066.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44295e+03 2.41312e+04 1.78478e+04 1.91433e+02 3.48229e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59558e+04 -2.16145e+03 -2.59535e+05 6.23984e+02 -1.45021e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59629e+04 -8.90579e+04 6.76128e+05 2.99545e+02 -8.58704e+01 Constr. rmsd 3.05065e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20033999 vol min/aver 0.323! load imb.: force 9.9% pme mesh/force 1.145 Step Time 20034000 40068.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50286e+03 2.40542e+04 1.79851e+04 2.04975e+02 3.40577e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58639e+04 -2.28619e+03 -2.59183e+05 6.05760e+02 -1.44847e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57760e+04 -8.90706e+04 6.76123e+05 2.98545e+02 -6.00624e+01 Constr. rmsd 3.10203e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20034999 vol min/aver 0.336! load imb.: force 9.1% pme mesh/force 1.104 Step Time 20035000 40070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35261e+03 2.43864e+04 1.78380e+04 1.94141e+02 3.54151e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61058e+04 -2.06979e+03 -2.59503e+05 6.41850e+02 -1.44512e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52749e+04 -8.92374e+04 6.76366e+05 2.95863e+02 1.03464e+02 Constr. rmsd 3.03806e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20035999 vol min/aver 0.337! load imb.: force 10.5% pme mesh/force 1.135 Step Time 20036000 40072.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65637e+03 2.42111e+04 1.78482e+04 1.54845e+02 3.36756e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60702e+04 -2.53260e+03 -2.59003e+05 6.23217e+02 -1.44604e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54630e+04 -8.91408e+04 6.76351e+05 2.96870e+02 3.89775e+01 Constr. rmsd 3.05347e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20036999 vol min/aver 0.323! load imb.: force 10.1% pme mesh/force 1.138 Step Time 20037000 40074.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51561e+03 2.48580e+04 1.77597e+04 1.98342e+02 3.44389e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58748e+04 -2.48454e+03 -2.58372e+05 6.00884e+02 -1.43605e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50832e+04 -8.85223e+04 6.76364e+05 2.94837e+02 1.74454e+02 Constr. rmsd 3.07331e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20037999 vol min/aver 0.319! load imb.: force 11.3% pme mesh/force 1.124 Step Time 20038000 40076.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23755e+03 2.45852e+04 1.78545e+04 1.92136e+02 3.49841e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57692e+04 -2.63236e+03 -2.58580e+05 6.14560e+02 -1.44461e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54926e+04 -8.89685e+04 6.76462e+05 2.97028e+02 -2.26550e+02 Constr. rmsd 3.07678e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20038999 vol min/aver 0.328! load imb.: force 9.9% pme mesh/force 1.121 Step Time 20039000 40078.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49190e+03 2.43519e+04 1.79344e+04 1.50359e+02 3.48015e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58601e+04 -2.96563e+03 -2.58730e+05 6.17760e+02 -1.44809e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41406e+04 -9.06688e+04 6.76544e+05 2.89791e+02 1.62525e+01 Constr. rmsd 2.90723e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20039999 vol min/aver 0.341! load imb.: force 10.5% pme mesh/force 1.108 Step Time 20040000 40080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46623e+03 2.44753e+04 1.77590e+04 2.05060e+02 3.43378e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58736e+04 -2.57285e+03 -2.58952e+05 6.09197e+02 -1.44703e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52943e+04 -8.94086e+04 6.76564e+05 2.95967e+02 -2.02901e+02 Constr. rmsd 3.02765e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20040999 vol min/aver 0.314! load imb.: force 10.4% pme mesh/force 1.098 Step Time 20041000 40082.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52301e+03 2.41048e+04 1.77021e+04 1.73203e+02 3.44916e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59391e+04 -2.69757e+03 -2.58410e+05 6.25357e+02 -1.44591e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50257e+04 -8.95653e+04 6.76506e+05 2.94529e+02 -4.97436e+02 Constr. rmsd 3.05536e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20041999 vol min/aver 0.330! load imb.: force 10.3% pme mesh/force 1.083 Step Time 20042000 40084.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47401e+03 2.41579e+04 1.80536e+04 1.83695e+02 3.51894e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59603e+04 -2.90394e+03 -2.58087e+05 6.09589e+02 -1.44033e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51831e+04 -8.88498e+04 6.76373e+05 2.95372e+02 -3.41617e+02 Constr. rmsd 3.11066e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20042999 vol min/aver 0.340! load imb.: force 9.8% pme mesh/force 1.109 Step Time 20043000 40086.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62772e+03 2.44609e+04 1.78583e+04 2.20669e+02 3.46987e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57036e+04 -2.27831e+03 -2.58452e+05 6.04997e+02 -1.43785e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51306e+04 -8.86540e+04 6.76629e+05 2.95091e+02 2.61789e+02 Constr. rmsd 2.99550e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20043999 vol min/aver 0.343! load imb.: force 9.0% pme mesh/force 1.109 Step Time 20044000 40088.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49083e+03 2.40284e+04 1.78673e+04 1.74473e+02 3.51652e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57582e+04 -2.72181e+03 -2.58405e+05 6.57263e+02 -1.44634e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53821e+04 -8.92519e+04 6.76636e+05 2.96437e+02 2.97148e+02 Constr. rmsd 2.97296e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20044999 vol min/aver 0.330! load imb.: force 11.2% pme mesh/force 1.114 Step Time 20045000 40090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51887e+03 2.43450e+04 1.77942e+04 1.89788e+02 3.31083e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57660e+04 -2.82412e+03 -2.58538e+05 5.81938e+02 -1.44856e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53912e+04 -8.94645e+04 6.76711e+05 2.96485e+02 -1.36454e+02 Constr. rmsd 2.97596e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20045999 vol min/aver 0.329! load imb.: force 8.9% pme mesh/force 1.127 Step Time 20046000 40092.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56076e+03 2.39724e+04 1.79794e+04 1.93529e+02 3.44760e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57430e+04 -2.63344e+03 -2.58713e+05 6.09220e+02 -1.44840e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49236e+04 -8.99166e+04 6.76692e+05 2.93983e+02 5.46019e+01 Constr. rmsd 3.06885e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20046999 vol min/aver 0.326! load imb.: force 11.6% pme mesh/force 1.106 Step Time 20047000 40094.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42036e+03 2.35671e+04 1.78146e+04 1.99514e+02 3.53112e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60303e+04 -2.56102e+03 -2.58801e+05 6.11603e+02 -1.45187e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46995e+04 -9.04878e+04 6.76841e+05 2.92783e+02 1.09985e+02 Constr. rmsd 3.00962e-06 DD step 20047999 vol min/aver 0.333 load imb.: force 11.3% pme mesh/force 1.137 Step Time 20048000 40096.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46802e+03 2.41812e+04 1.79143e+04 1.50364e+02 3.52637e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59354e+04 -2.14963e+03 -2.59194e+05 5.75271e+02 -1.44592e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52036e+04 -8.93886e+04 6.76838e+05 2.95481e+02 1.00152e+02 Constr. rmsd 3.08976e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20048999 vol min/aver 0.339! load imb.: force 9.8% pme mesh/force 1.130 Step Time 20049000 40098.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48596e+03 2.42220e+04 1.80918e+04 1.91714e+02 3.47973e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58155e+04 -1.92822e+03 -2.59594e+05 5.87431e+02 -1.44648e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45310e+04 -9.01166e+04 6.76901e+05 2.91881e+02 2.11830e+02 Constr. rmsd 3.00884e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20049999 vol min/aver 0.345! load imb.: force 8.6% pme mesh/force 1.092 Step Time 20050000 40100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31991e+03 2.40087e+04 1.78369e+04 1.92116e+02 3.43877e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58768e+04 -2.56439e+03 -2.58781e+05 6.10931e+02 -1.45061e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53332e+04 -8.97281e+04 6.77035e+05 2.96175e+02 -5.53448e+02 Constr. rmsd 3.04181e-06 DD step 20050999 vol min/aver 0.334 load imb.: force 11.3% pme mesh/force 1.137 Step Time 20051000 40102.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43458e+03 2.43918e+04 1.78683e+04 1.46530e+02 3.38871e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56877e+04 -2.66058e+03 -2.58491e+05 6.33449e+02 -1.44601e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55819e+04 -8.90190e+04 6.76950e+05 2.97506e+02 4.46810e+02 Constr. rmsd 3.12613e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20051999 vol min/aver 0.345! load imb.: force 8.5% pme mesh/force 1.139 Step Time 20052000 40104.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60472e+03 2.43392e+04 1.77770e+04 1.55958e+02 3.48590e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55086e+04 -2.48372e+03 -2.59282e+05 5.97028e+02 -1.45298e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47324e+04 -9.05651e+04 6.77106e+05 2.92959e+02 -1.62154e+02 Constr. rmsd 3.00600e-06 DD step 20052999 vol min/aver 0.335 load imb.: force 11.8% pme mesh/force 1.093 Step Time 20053000 40106.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42674e+03 2.41775e+04 1.79929e+04 1.79292e+02 3.43375e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55908e+04 -2.46893e+03 -2.58866e+05 5.81926e+02 -1.44952e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51204e+04 -8.98311e+04 6.77020e+05 2.95036e+02 -1.19504e+01 Constr. rmsd 2.97304e-06 DD step 20053999 vol min/aver 0.319 load imb.: force 8.7% pme mesh/force 1.083 Step Time 20054000 40108.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49441e+03 2.45851e+04 1.78450e+04 1.78420e+02 3.32980e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54855e+04 -2.42513e+03 -2.58815e+05 5.94953e+02 -1.44727e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49844e+04 -8.97427e+04 6.77119e+05 2.94308e+02 -2.49290e+02 Constr. rmsd 3.05979e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20054999 vol min/aver 0.342! load imb.: force 11.1% pme mesh/force 1.109 Step Time 20055000 40110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53219e+03 2.42797e+04 1.78745e+04 2.08468e+02 3.46293e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57174e+04 -2.66012e+03 -2.59057e+05 6.47448e+02 -1.44995e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58711e+04 -8.91235e+04 6.77204e+05 2.99054e+02 6.04060e+01 Constr. rmsd 3.02778e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20055999 vol min/aver 0.326! load imb.: force 10.6% pme mesh/force 1.095 Step Time 20056000 40112.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41910e+03 2.46119e+04 1.79513e+04 1.36909e+02 3.38744e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57103e+04 -2.76734e+03 -2.58958e+05 6.17938e+02 -1.44891e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53874e+04 -8.95032e+04 6.77276e+05 2.96465e+02 -4.03892e+02 Constr. rmsd 2.90777e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20056999 vol min/aver 0.332! load imb.: force 11.9% pme mesh/force 1.084 Step Time 20057000 40114.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44932e+03 2.45855e+04 1.79776e+04 2.28241e+02 3.61408e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61120e+04 -2.51207e+03 -2.58686e+05 6.20523e+02 -1.43610e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55036e+04 -8.81067e+04 6.77175e+05 2.97087e+02 2.69636e+02 Constr. rmsd 2.92635e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20057999 vol min/aver 0.319! load imb.: force 11.7% pme mesh/force 1.102 Step Time 20058000 40116.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36956e+03 2.41166e+04 1.79399e+04 1.87168e+02 3.48754e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59979e+04 -2.47705e+03 -2.58417e+05 6.12643e+02 -1.44183e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50615e+04 -8.91212e+04 6.77124e+05 2.94721e+02 1.47570e+02 Constr. rmsd 2.96197e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20058999 vol min/aver 0.325! load imb.: force 12.0% pme mesh/force 1.104 Step Time 20059000 40118.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62342e+03 2.42306e+04 1.79741e+04 1.84783e+02 3.32796e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56676e+04 -2.80844e+03 -2.57564e+05 6.35200e+02 -1.43729e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52114e+04 -8.85171e+04 6.77077e+05 2.95523e+02 -6.10559e+02 Constr. rmsd 3.05914e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20059999 vol min/aver 0.340! load imb.: force 8.9% pme mesh/force 1.084 Step Time 20060000 40120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42748e+03 2.43642e+04 1.81160e+04 2.08531e+02 3.43488e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57991e+04 -1.99813e+03 -2.59706e+05 6.28423e+02 -1.44726e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48807e+04 -8.98449e+04 6.77388e+05 2.93753e+02 1.75715e+02 Constr. rmsd 3.02321e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20060999 vol min/aver 0.326! load imb.: force 10.5% pme mesh/force 1.087 Step Time 20061000 40122.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38351e+03 2.45330e+04 1.80100e+04 1.92290e+02 3.42269e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57578e+04 -2.80102e+03 -2.58039e+05 6.61427e+02 -1.43879e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49303e+04 -8.89487e+04 6.77338e+05 2.94019e+02 -1.95181e+02 Constr. rmsd 3.01825e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20061999 vol min/aver 0.330! load imb.: force 12.4% pme mesh/force 1.107 Step Time 20062000 40124.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48305e+03 2.42348e+04 1.80730e+04 1.85910e+02 3.53513e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58932e+04 -2.89478e+03 -2.58465e+05 6.65366e+02 -1.44289e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47036e+04 -8.95854e+04 6.77395e+05 2.92805e+02 -6.93293e+01 Constr. rmsd 3.11182e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20062999 vol min/aver 0.334! load imb.: force 12.2% pme mesh/force 1.092 Step Time 20063000 40126.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44471e+03 2.40352e+04 1.80183e+04 1.71361e+02 3.46569e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57135e+04 -2.33841e+03 -2.59083e+05 6.29620e+02 -1.44943e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47013e+04 -9.02418e+04 6.77279e+05 2.92793e+02 -3.08950e+02 Constr. rmsd 2.96543e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20063999 vol min/aver 0.323! load imb.: force 11.1% pme mesh/force 1.115 Step Time 20064000 40128.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53086e+03 2.42940e+04 1.80614e+04 1.69650e+02 3.40638e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56568e+04 -1.85811e+03 -2.59429e+05 6.29302e+02 -1.44539e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51393e+04 -8.93993e+04 6.77457e+05 2.95137e+02 -1.12389e+02 Constr. rmsd 2.93405e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20064999 vol min/aver 0.321! load imb.: force 11.1% pme mesh/force 1.090 Step Time 20065000 40130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66142e+03 2.43807e+04 1.80322e+04 1.85140e+02 3.42954e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56257e+04 -2.17248e+03 -2.58227e+05 6.70386e+02 -1.43414e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52985e+04 -8.81156e+04 6.77398e+05 2.95989e+02 1.62940e+02 Constr. rmsd 2.99216e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20065999 vol min/aver 0.331! load imb.: force 9.3% pme mesh/force 1.104 Step Time 20066000 40132.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.75099e+03 2.43125e+04 1.79933e+04 1.82497e+02 3.40291e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56955e+04 -2.60176e+03 -2.58501e+05 6.23082e+02 -1.44142e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59677e+04 -8.81743e+04 6.77511e+05 2.99572e+02 3.35690e+01 Constr. rmsd 3.07930e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20066999 vol min/aver 0.324! load imb.: force 10.8% pme mesh/force 1.067 Step Time 20067000 40134.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36838e+03 2.42863e+04 1.80638e+04 1.75538e+02 3.43646e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56256e+04 -2.28620e+03 -2.58668e+05 5.88445e+02 -1.44409e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52237e+04 -8.91856e+04 6.77585e+05 2.95589e+02 -1.11375e+02 Constr. rmsd 2.99336e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20067999 vol min/aver 0.332! load imb.: force 9.2% pme mesh/force 1.096 Step Time 20068000 40136.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57750e+03 2.41769e+04 1.79804e+04 1.82685e+02 3.31493e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57512e+04 -2.01727e+03 -2.59824e+05 6.08464e+02 -1.45249e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48401e+04 -9.04086e+04 6.77692e+05 2.93536e+02 -1.37276e+02 Constr. rmsd 2.95390e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20068999 vol min/aver 0.316! load imb.: force 9.8% pme mesh/force 1.066 Step Time 20069000 40138.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45512e+03 2.43167e+04 1.80552e+04 1.87361e+02 3.51649e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57756e+04 -1.79228e+03 -2.59137e+05 6.27753e+02 -1.43995e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54406e+04 -8.85544e+04 6.77548e+05 2.96750e+02 -3.76052e+02 Constr. rmsd 3.02723e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20069999 vol min/aver 0.347! load imb.: force 12.0% pme mesh/force 1.124 Step Time 20070000 40140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60137e+03 2.46206e+04 1.81148e+04 2.06940e+02 3.48827e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59148e+04 -2.29692e+03 -2.58651e+05 5.85497e+02 -1.43416e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52901e+04 -8.81256e+04 6.77692e+05 2.95944e+02 1.07303e+02 Constr. rmsd 2.83306e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20070999 vol min/aver 0.346! load imb.: force 9.9% pme mesh/force 1.104 Step Time 20071000 40142.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45209e+03 2.41365e+04 1.80155e+04 2.01911e+02 3.40446e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55836e+04 -2.30712e+03 -2.58465e+05 6.12077e+02 -1.44366e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50415e+04 -8.93250e+04 6.77636e+05 2.94613e+02 3.79370e+02 Constr. rmsd 3.01422e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20071999 vol min/aver 0.336! load imb.: force 13.0% pme mesh/force 1.087 Step Time 20072000 40144.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.16625e+03 2.45942e+04 1.80696e+04 1.77437e+02 3.52889e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58470e+04 -2.12350e+03 -2.58920e+05 6.03973e+02 -1.44056e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50983e+04 -8.89577e+04 6.77742e+05 2.94918e+02 4.83236e+02 Constr. rmsd 2.92746e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20072999 vol min/aver 0.327! load imb.: force 11.6% pme mesh/force 1.050 Step Time 20073000 40146.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45575e+03 2.42862e+04 1.77797e+04 1.57648e+02 3.41732e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58955e+04 -2.23758e+03 -2.58829e+05 6.21412e+02 -1.44454e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51449e+04 -8.93087e+04 6.77848e+05 2.95167e+02 1.22608e+02 Constr. rmsd 3.08875e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20073999 vol min/aver 0.314! load imb.: force 9.2% pme mesh/force 1.121 Step Time 20074000 40148.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37884e+03 2.41282e+04 1.79689e+04 1.89731e+02 3.47933e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57348e+04 -2.66287e+03 -2.58654e+05 6.09032e+02 -1.44828e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55376e+04 -8.92904e+04 6.77958e+05 2.97269e+02 -9.36244e+01 Constr. rmsd 3.12128e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20074999 vol min/aver 0.344! load imb.: force 10.4% pme mesh/force 1.123 Step Time 20075000 40150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60326e+03 2.42606e+04 1.78399e+04 1.67689e+02 3.38689e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56348e+04 -2.02123e+03 -2.59474e+05 6.36403e+02 -1.44966e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51663e+04 -8.97996e+04 6.77975e+05 2.95282e+02 3.12865e+01 Constr. rmsd 2.96386e-06 DD step 20075999 vol min/aver 0.339 load imb.: force 8.6% pme mesh/force 1.110 Step Time 20076000 40152.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35795e+03 2.41527e+04 1.80135e+04 1.65064e+02 3.43688e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57561e+04 -2.11966e+03 -2.59053e+05 6.33341e+02 -1.44657e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51432e+04 -8.95134e+04 6.78042e+05 2.95158e+02 2.19327e+01 Constr. rmsd 2.99302e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20076999 vol min/aver 0.321! load imb.: force 11.0% pme mesh/force 1.085 Step Time 20077000 40154.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46863e+03 2.47582e+04 1.80690e+04 1.65271e+02 3.43234e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56442e+04 -2.06187e+03 -2.59139e+05 5.96550e+02 -1.44066e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50611e+04 -8.90051e+04 6.78098e+05 2.94719e+02 1.05443e+02 Constr. rmsd 3.04039e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20077999 vol min/aver 0.317! load imb.: force 11.0% pme mesh/force 1.076 Step Time 20078000 40156.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45564e+03 2.42239e+04 1.79172e+04 2.20344e+02 3.42368e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58168e+04 -1.96235e+03 -2.59660e+05 5.84933e+02 -1.44980e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48154e+04 -9.01647e+04 6.78121e+05 2.93403e+02 7.73858e+01 Constr. rmsd 3.05814e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20078999 vol min/aver 0.330! load imb.: force 11.1% pme mesh/force 1.118 Step Time 20079000 40158.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49077e+03 2.45098e+04 1.77659e+04 1.67794e+02 3.45352e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58328e+04 -2.46119e+03 -2.58980e+05 6.08789e+02 -1.44612e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62001e+04 -8.84116e+04 6.78028e+05 3.00815e+02 1.18426e+02 Constr. rmsd 3.00664e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20079999 vol min/aver 0.328! load imb.: force 14.5% pme mesh/force 1.094 Step Time 20080000 40160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44029e+03 2.40307e+04 1.82624e+04 1.89828e+02 3.44491e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54687e+04 -3.16558e+03 -2.57541e+05 6.08462e+02 -1.44262e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53761e+04 -8.88855e+04 6.77981e+05 2.96405e+02 -5.94084e+02 Constr. rmsd 2.97486e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20080999 vol min/aver 0.324! load imb.: force 10.3% pme mesh/force 1.086 Step Time 20081000 40162.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37372e+03 2.45027e+04 1.80527e+04 2.30585e+02 3.44890e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57083e+04 -1.97947e+03 -2.58586e+05 6.22357e+02 -1.43626e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59579e+04 -8.76683e+04 6.78066e+05 2.99519e+02 5.20553e+02 Constr. rmsd 3.04943e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20081999 vol min/aver 0.332! load imb.: force 13.2% pme mesh/force 1.067 Step Time 20082000 40164.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52805e+03 2.43316e+04 1.82609e+04 1.88689e+02 3.41391e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56274e+04 -2.25520e+03 -2.58572e+05 6.25874e+02 -1.43850e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62555e+04 -8.75950e+04 6.78151e+05 3.01112e+02 -2.85640e+02 Constr. rmsd 3.20641e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20082999 vol min/aver 0.327! load imb.: force 12.7% pme mesh/force 1.071 Step Time 20083000 40166.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49746e+03 2.41568e+04 1.81340e+04 1.92859e+02 3.54566e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56959e+04 -2.38358e+03 -2.58059e+05 6.52961e+02 -1.43567e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54885e+04 -8.80783e+04 6.78074e+05 2.97007e+02 2.70684e+02 Constr. rmsd 3.14221e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20083999 vol min/aver 0.309! load imb.: force 9.6% pme mesh/force 1.057 Step Time 20084000 40168.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49010e+03 2.44349e+04 1.79721e+04 1.81685e+02 3.50290e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58379e+04 -2.80190e+03 -2.58317e+05 6.37671e+02 -1.44062e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55598e+04 -8.85023e+04 6.78103e+05 2.97388e+02 -1.85006e+02 Constr. rmsd 2.97456e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20084999 vol min/aver 0.312! load imb.: force 12.5% pme mesh/force 1.073 Step Time 20085000 40170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45253e+03 2.42295e+04 1.80712e+04 1.89833e+02 3.45862e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57424e+04 -1.92755e+03 -2.58592e+05 6.67683e+02 -1.43708e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44674e+04 -8.92403e+04 6.78105e+05 2.91541e+02 -1.63537e+02 Constr. rmsd 3.07406e-06 DD step 20085999 vol min/aver 0.344 load imb.: force 11.0% pme mesh/force 1.072 Step Time 20086000 40172.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41404e+03 2.41022e+04 1.80435e+04 1.77417e+02 3.46777e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59722e+04 -1.81992e+03 -2.58979e+05 6.35232e+02 -1.43987e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58949e+04 -8.80917e+04 6.78102e+05 2.99182e+02 6.07039e+02 Constr. rmsd 3.08766e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20086999 vol min/aver 0.328! load imb.: force 14.9% pme mesh/force 1.087 Step Time 20087000 40174.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54081e+03 2.45187e+04 1.80851e+04 1.62909e+02 3.53801e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59980e+04 -2.58704e+03 -2.58605e+05 5.95830e+02 -1.43753e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52291e+04 -8.85239e+04 6.78076e+05 2.95618e+02 -2.65158e+02 Constr. rmsd 2.91781e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20087999 vol min/aver 0.337! load imb.: force 10.7% pme mesh/force 1.098 Step Time 20088000 40176.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31083e+03 2.43237e+04 1.80821e+04 2.01111e+02 3.46209e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58002e+04 -1.69881e+03 -2.58964e+05 6.50975e+02 -1.43832e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49692e+04 -8.88628e+04 6.78148e+05 2.94227e+02 3.48784e+01 Constr. rmsd 2.98297e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20088999 vol min/aver 0.332! load imb.: force 10.3% pme mesh/force 1.097 Step Time 20089000 40178.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44502e+03 2.42118e+04 1.79841e+04 1.59516e+02 3.28541e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56520e+04 -1.65443e+03 -2.59564e+05 6.38844e+02 -1.44842e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50094e+04 -8.98329e+04 6.78303e+05 2.94442e+02 2.67437e+02 Constr. rmsd 2.98597e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20089999 vol min/aver 0.321! load imb.: force 8.3% pme mesh/force 1.071 Step Time 20090000 40180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32976e+03 2.43558e+04 1.80386e+04 1.85493e+02 3.40417e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57199e+04 -2.88687e+03 -2.58212e+05 6.12669e+02 -1.44453e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48260e+04 -8.96267e+04 6.78344e+05 2.93460e+02 -1.53803e+02 Constr. rmsd 3.08717e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20090999 vol min/aver 0.318! load imb.: force 11.9% pme mesh/force 1.092 Step Time 20091000 40182.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40953e+03 2.43556e+04 1.81262e+04 1.73281e+02 3.45064e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57619e+04 -1.91561e+03 -2.59904e+05 6.43165e+02 -1.44899e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50261e+04 -8.98731e+04 6.78597e+05 2.94531e+02 3.71433e+02 Constr. rmsd 2.99692e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20091999 vol min/aver 0.339! load imb.: force 9.2% pme mesh/force 1.097 Step Time 20092000 40184.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49662e+03 2.40254e+04 1.80732e+04 1.72404e+02 3.51558e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59058e+04 -2.51322e+03 -2.59216e+05 6.71551e+02 -1.44868e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55588e+04 -8.93097e+04 6.78646e+05 2.97383e+02 -1.10218e+02 Constr. rmsd 2.95734e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20092999 vol min/aver 0.311! load imb.: force 8.8% pme mesh/force 1.078 Step Time 20093000 40186.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60050e+03 2.42363e+04 1.80704e+04 1.74942e+02 3.46773e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57715e+04 -2.63566e+03 -2.58189e+05 6.33658e+02 -1.43870e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61346e+04 -8.77350e+04 6.78623e+05 3.00464e+02 2.86914e+02 Constr. rmsd 3.10110e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20093999 vol min/aver 0.339! load imb.: force 8.7% pme mesh/force 1.100 Step Time 20094000 40188.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50008e+03 2.43068e+04 1.80131e+04 1.90911e+02 3.48345e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59914e+04 -2.96008e+03 -2.58472e+05 6.25560e+02 -1.44321e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58828e+04 -8.84381e+04 6.78746e+05 2.99117e+02 2.11352e+02 Constr. rmsd 3.03664e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20094999 vol min/aver 0.324! load imb.: force 12.9% pme mesh/force 1.049 Step Time 20095000 40190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39682e+03 2.47406e+04 1.80727e+04 1.65580e+02 3.37387e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57629e+04 -2.06678e+03 -2.58790e+05 6.37148e+02 -1.43707e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47681e+04 -8.89389e+04 6.78701e+05 2.93151e+02 -2.76757e+02 Constr. rmsd 2.92642e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20095999 vol min/aver 0.337! load imb.: force 12.0% pme mesh/force 1.098 Step Time 20096000 40192.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42268e+03 2.39588e+04 1.78921e+04 1.65513e+02 3.54174e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60306e+04 -2.00002e+03 -2.59391e+05 6.15118e+02 -1.44764e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52989e+04 -8.94652e+04 6.78744e+05 2.95991e+02 -1.25890e+00 Constr. rmsd 2.97332e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20096999 vol min/aver 0.346! load imb.: force 10.9% pme mesh/force 1.069 Step Time 20097000 40194.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53567e+03 2.43810e+04 1.79617e+04 2.21078e+02 3.54352e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58860e+04 -1.83097e+03 -2.59420e+05 6.42786e+02 -1.44079e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50406e+04 -8.90381e+04 6.78725e+05 2.94609e+02 5.73895e+02 Constr. rmsd 3.17100e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20097999 vol min/aver 0.324! load imb.: force 12.1% pme mesh/force 1.079 Step Time 20098000 40196.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47977e+03 2.43497e+04 1.80801e+04 1.96915e+02 3.50130e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57833e+04 -2.98001e+03 -2.58633e+05 6.76737e+02 -1.44545e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56767e+04 -8.88688e+04 6.78790e+05 2.98014e+02 -6.69230e+01 Constr. rmsd 3.10126e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20098999 vol min/aver 0.341! load imb.: force 12.8% pme mesh/force 1.070 Step Time 20099000 40198.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41315e+03 2.41541e+04 1.80142e+04 1.94906e+02 3.39727e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57517e+04 -2.58164e+03 -2.58965e+05 6.35567e+02 -1.44985e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.40893e+04 -9.08962e+04 6.78869e+05 2.89517e+02 -1.26480e+02 Constr. rmsd 2.97960e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20099999 vol min/aver 0.339! load imb.: force 10.6% pme mesh/force 1.045 Step Time 20100000 40200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43731e+03 2.40817e+04 1.79906e+04 1.75755e+02 3.51683e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59674e+04 -2.46147e+03 -2.59357e+05 6.11119e+02 -1.45037e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51954e+04 -8.98419e+04 6.78986e+05 2.95438e+02 4.94525e+02 Constr. rmsd 2.97335e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20100999 vol min/aver 0.316! load imb.: force 11.4% pme mesh/force 1.062 Step Time 20101000 40202.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70640e+03 2.41280e+04 1.81228e+04 2.01416e+02 3.44520e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57017e+04 -2.30234e+03 -2.58809e+05 5.74194e+02 -1.44232e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53863e+04 -8.88453e+04 6.78770e+05 2.96459e+02 1.14289e+02 Constr. rmsd 3.03887e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20101999 vol min/aver 0.339! load imb.: force 9.1% pme mesh/force 1.063 Step Time 20102000 40204.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47568e+03 2.43093e+04 1.79465e+04 1.60066e+02 3.56158e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59443e+04 -2.75842e+03 -2.58219e+05 6.04647e+02 -1.43976e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58399e+04 -8.81358e+04 6.78746e+05 2.98887e+02 3.28510e+02 Constr. rmsd 3.04628e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20102999 vol min/aver 0.332! load imb.: force 11.3% pme mesh/force 1.073 Step Time 20103000 40206.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33800e+03 2.40612e+04 1.79120e+04 2.14662e+02 3.43501e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58640e+04 -3.00414e+03 -2.57916e+05 6.13922e+02 -1.44482e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51136e+04 -8.93681e+04 6.78726e+05 2.94999e+02 -1.60305e+02 Constr. rmsd 2.98398e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20103999 vol min/aver 0.328! load imb.: force 8.3% pme mesh/force 1.097 Step Time 20104000 40208.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54077e+03 2.47242e+04 1.79541e+04 1.87494e+02 3.46529e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57300e+04 -2.32587e+03 -2.58148e+05 6.54699e+02 -1.43217e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53277e+04 -8.78894e+04 6.78851e+05 2.96146e+02 -1.02794e+02 Constr. rmsd 3.01107e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20104999 vol min/aver 0.322! load imb.: force 11.8% pme mesh/force 1.098 Step Time 20105000 40210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46214e+03 2.44578e+04 1.81286e+04 1.81208e+02 3.41906e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59056e+04 -2.17359e+03 -2.58711e+05 6.60552e+02 -1.43670e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45928e+04 -8.90770e+04 6.78813e+05 2.92212e+02 -6.41713e+01 Constr. rmsd 2.86240e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20105999 vol min/aver 0.325! load imb.: force 16.6% pme mesh/force 1.016 Step Time 20106000 40212.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44081e+03 2.40222e+04 1.80784e+04 1.81371e+02 3.40106e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57490e+04 -3.24999e+03 -2.58267e+05 6.24661e+02 -1.45019e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51427e+04 -8.98766e+04 6.78977e+05 2.95155e+02 -1.98644e+02 Constr. rmsd 2.97162e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20106999 vol min/aver 0.331! load imb.: force 11.9% pme mesh/force 1.119 Step Time 20107000 40214.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27407e+03 2.42772e+04 1.79023e+04 1.97737e+02 3.40273e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56644e+04 -1.91748e+03 -2.59894e+05 6.28220e+02 -1.45464e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55800e+04 -8.98845e+04 6.79174e+05 2.97496e+02 3.66739e+02 Constr. rmsd 3.04589e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20107999 vol min/aver 0.301! load imb.: force 11.0% pme mesh/force 1.091 Step Time 20108000 40216.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41912e+03 2.46641e+04 1.79032e+04 1.88872e+02 3.53501e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58419e+04 -1.66468e+03 -2.59597e+05 6.25441e+02 -1.44084e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51613e+04 -8.89231e+04 6.79212e+05 2.95255e+02 5.54750e+02 Constr. rmsd 3.04362e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20108999 vol min/aver 0.313! load imb.: force 9.6% pme mesh/force 1.119 Step Time 20109000 40218.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48345e+03 2.44946e+04 1.81241e+04 1.74595e+02 3.57191e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56892e+04 -2.87011e+03 -2.58566e+05 6.51211e+02 -1.44247e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57868e+04 -8.84606e+04 6.79341e+05 2.98603e+02 2.41480e+02 Constr. rmsd 2.93477e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20109999 vol min/aver 0.316! load imb.: force 10.7% pme mesh/force 1.061 Step Time 20110000 40220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52688e+03 2.38393e+04 1.80739e+04 2.20006e+02 3.60076e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57633e+04 -2.77498e+03 -2.57991e+05 6.46166e+02 -1.44095e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57448e+04 -8.83506e+04 6.79423e+05 2.98378e+02 -1.37864e+02 Constr. rmsd 2.99235e-06 DD step 20110999 vol min/aver 0.321 load imb.: force 10.7% pme mesh/force 1.104 Step Time 20111000 40222.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46157e+03 2.46828e+04 1.79782e+04 1.67264e+02 3.38745e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56344e+04 -3.20442e+03 -2.57900e+05 6.03433e+02 -1.44190e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54339e+04 -8.87559e+04 6.79357e+05 2.96714e+02 -2.93954e+02 Constr. rmsd 3.01276e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20111999 vol min/aver 0.318! load imb.: force 11.1% pme mesh/force 1.115 Step Time 20112000 40224.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61219e+03 2.42934e+04 1.78248e+04 1.96712e+02 3.44062e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54422e+04 -1.97640e+03 -2.58607e+05 5.83236e+02 -1.44191e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56688e+04 -8.85218e+04 6.79205e+05 2.97971e+02 -6.60316e+01 Constr. rmsd 2.91700e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20112999 vol min/aver 0.316! load imb.: force 10.4% pme mesh/force 1.099 Step Time 20113000 40226.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36128e+03 2.43135e+04 1.81272e+04 1.74525e+02 3.54122e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54563e+04 -1.77449e+03 -2.59277e+05 6.03802e+02 -1.44473e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47803e+04 -8.96929e+04 6.79395e+05 2.93216e+02 6.49124e+02 Constr. rmsd 2.97071e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20113999 vol min/aver 0.313! load imb.: force 10.1% pme mesh/force 1.096 Step Time 20114000 40228.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39901e+03 2.43678e+04 1.79287e+04 2.13576e+02 3.36780e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57018e+04 -1.76700e+03 -2.59409e+05 6.23475e+02 -1.44574e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50113e+04 -8.95628e+04 6.79428e+05 2.94452e+02 -8.54184e+01 Constr. rmsd 2.78984e-06 DD step 20114999 vol min/aver 0.323 load imb.: force 10.4% pme mesh/force 1.088 Step Time 20115000 40230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50117e+03 2.46150e+04 1.80571e+04 1.40514e+02 3.51833e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56107e+04 -2.46301e+03 -2.58232e+05 6.16215e+02 -1.43636e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55103e+04 -8.81259e+04 6.79246e+05 2.97123e+02 1.76204e+01 Constr. rmsd 3.03683e-06 DD step 20115999 vol min/aver 0.324 load imb.: force 9.5% pme mesh/force 1.102 Step Time 20116000 40232.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50462e+03 2.44614e+04 1.80134e+04 1.96928e+02 3.44878e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57741e+04 -2.58241e+03 -2.57560e+05 6.02257e+02 -1.43141e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54408e+04 -8.76998e+04 6.79266e+05 2.96751e+02 -3.01814e+02 Constr. rmsd 3.07251e-06 DD step 20116999 vol min/aver 0.327 load imb.: force 10.7% pme mesh/force 1.101 Step Time 20117000 40234.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54198e+03 2.48345e+04 1.80623e+04 1.65862e+02 3.46396e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56482e+04 -2.14128e+03 -2.58124e+05 6.08499e+02 -1.42940e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58785e+04 -8.70614e+04 6.79262e+05 2.99094e+02 2.87396e+02 Constr. rmsd 2.98648e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20117999 vol min/aver 0.329! load imb.: force 10.7% pme mesh/force 1.129 Step Time 20118000 40236.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35868e+03 2.42289e+04 1.80838e+04 2.07118e+02 3.47769e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57097e+04 -2.36674e+03 -2.58414e+05 6.47832e+02 -1.44067e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59465e+04 -8.81202e+04 6.79437e+05 2.99458e+02 -2.16522e+02 Constr. rmsd 3.05204e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20118999 vol min/aver 0.336! load imb.: force 8.9% pme mesh/force 1.101 Step Time 20119000 40238.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53792e+03 2.40976e+04 1.80121e+04 1.92370e+02 3.41669e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57333e+04 -2.31498e+03 -2.58905e+05 6.59376e+02 -1.44570e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55998e+04 -8.89706e+04 6.79516e+05 2.97602e+02 -2.23621e+02 Constr. rmsd 3.02562e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20119999 vol min/aver 0.346! load imb.: force 9.3% pme mesh/force 1.066 Step Time 20120000 40240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49664e+03 2.43787e+04 1.81148e+04 1.88141e+02 3.51919e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57952e+04 -2.72895e+03 -2.57591e+05 5.97082e+02 -1.43231e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51458e+04 -8.80848e+04 6.79571e+05 2.95172e+02 5.15368e+02 Constr. rmsd 2.97685e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20120999 vol min/aver 0.338! load imb.: force 14.1% pme mesh/force 1.105 Step Time 20121000 40242.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46098e+03 2.43695e+04 1.80027e+04 1.84144e+02 3.40300e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58112e+04 -2.07992e+03 -2.58384e+05 6.10665e+02 -1.43622e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55453e+04 -8.80768e+04 6.79637e+05 2.97310e+02 1.22425e+02 Constr. rmsd 2.90871e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20121999 vol min/aver 0.329! load imb.: force 11.5% pme mesh/force 1.083 Step Time 20122000 40244.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65907e+03 2.42595e+04 1.82081e+04 1.67962e+02 3.45956e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57746e+04 -2.37351e+03 -2.57655e+05 6.50627e+02 -1.42849e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53133e+04 -8.75354e+04 6.79693e+05 2.96068e+02 2.19602e+02 Constr. rmsd 2.95336e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20122999 vol min/aver 0.342! load imb.: force 10.3% pme mesh/force 1.131 Step Time 20123000 40246.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46034e+03 2.44236e+04 1.79324e+04 2.12599e+02 3.37849e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57901e+04 -2.38169e+03 -2.58738e+05 6.31032e+02 -1.44292e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57775e+04 -8.85141e+04 6.79689e+05 2.98553e+02 -5.97556e+02 Constr. rmsd 3.12672e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20123999 vol min/aver 0.318! load imb.: force 12.2% pme mesh/force 1.094 Step Time 20124000 40248.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42574e+03 2.44354e+04 1.79990e+04 1.57908e+02 3.47535e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56837e+04 -2.43523e+03 -2.58421e+05 6.07458e+02 -1.44071e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56640e+04 -8.84073e+04 6.79806e+05 2.97945e+02 2.97457e+02 Constr. rmsd 3.06322e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20124999 vol min/aver 0.313! load imb.: force 13.3% pme mesh/force 1.096 Step Time 20125000 40250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55871e+03 2.45471e+04 1.79696e+04 1.97957e+02 3.40220e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56514e+04 -2.85421e+03 -2.57498e+05 6.29910e+02 -1.43396e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56327e+04 -8.77628e+04 6.79701e+05 2.97778e+02 -2.22699e+01 Constr. rmsd 2.97127e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20125999 vol min/aver 0.324! load imb.: force 15.4% pme mesh/force 1.097 Step Time 20126000 40252.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49340e+03 2.40504e+04 1.79182e+04 1.84121e+02 3.52779e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57050e+04 -2.19742e+03 -2.58622e+05 6.33913e+02 -1.44307e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58098e+04 -8.84973e+04 6.79638e+05 2.98726e+02 1.42826e+02 Constr. rmsd 2.98643e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20126999 vol min/aver 0.336! load imb.: force 8.6% pme mesh/force 1.129 Step Time 20127000 40254.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45039e+03 2.47398e+04 1.78931e+04 1.61628e+02 3.38540e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56858e+04 -3.51125e+03 -2.57049e+05 6.15173e+02 -1.43629e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50624e+04 -8.85662e+04 6.79613e+05 2.94726e+02 -6.41511e+02 Constr. rmsd 3.17806e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20127999 vol min/aver 0.321! load imb.: force 12.8% pme mesh/force 1.084 Step Time 20128000 40256.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30249e+03 2.40836e+04 1.79105e+04 2.04939e+02 3.47974e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55188e+04 -2.37743e+03 -2.58777e+05 6.27358e+02 -1.45027e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51892e+04 -8.98377e+04 6.79793e+05 2.95404e+02 5.79860e+02 Constr. rmsd 3.00202e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20128999 vol min/aver 0.320! load imb.: force 10.2% pme mesh/force 1.106 Step Time 20129000 40258.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32642e+03 2.41950e+04 1.78167e+04 1.85285e+02 3.45540e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54011e+04 -2.66342e+03 -2.57804e+05 6.47447e+02 -1.44440e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49478e+04 -8.94925e+04 6.79860e+05 2.94112e+02 -1.21163e+02 Constr. rmsd 3.06918e-06 DD step 20129999 vol min/aver 0.318 load imb.: force 8.1% pme mesh/force 1.128 Step Time 20130000 40260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.78408e+03 2.39985e+04 1.79990e+04 2.03417e+02 3.45081e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53049e+04 -2.60261e+03 -2.58430e+05 6.68823e+02 -1.44623e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55086e+04 -8.91141e+04 6.80036e+05 2.97114e+02 -2.90324e+02 Constr. rmsd 2.96383e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20130999 vol min/aver 0.319! load imb.: force 11.8% pme mesh/force 1.081 Step Time 20131000 40262.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58226e+03 2.40833e+04 1.78562e+04 2.51272e+02 3.52026e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57220e+04 -2.18013e+03 -2.58606e+05 6.44263e+02 -1.44127e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53842e+04 -8.87428e+04 6.79920e+05 2.96448e+02 4.32597e+02 Constr. rmsd 3.02617e-06 DD step 20131999 vol min/aver 0.309 load imb.: force 9.3% pme mesh/force 1.116 Step Time 20132000 40264.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58686e+03 2.45005e+04 1.79296e+04 2.22587e+02 3.32283e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53843e+04 -2.33844e+03 -2.58380e+05 6.33111e+02 -1.44138e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57220e+04 -8.84165e+04 6.79943e+05 2.98256e+02 1.41774e+02 Constr. rmsd 2.90789e-06 DD step 20132999 vol min/aver 0.310 load imb.: force 11.4% pme mesh/force 1.102 Step Time 20133000 40266.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45146e+03 2.42321e+04 1.79142e+04 1.84255e+02 3.40989e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55347e+04 -2.89848e+03 -2.57321e+05 6.16432e+02 -1.43876e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59784e+04 -8.78978e+04 6.79942e+05 2.99629e+02 -1.57733e+02 Constr. rmsd 3.03760e-06 DD step 20133999 vol min/aver 0.333 load imb.: force 8.8% pme mesh/force 1.096 Step Time 20134000 40268.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58383e+03 2.45736e+04 1.81544e+04 1.84327e+02 3.51822e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56372e+04 -2.01443e+03 -2.58884e+05 6.29996e+02 -1.43617e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59438e+04 -8.76733e+04 6.80135e+05 2.99443e+02 2.70158e+02 Constr. rmsd 3.04527e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20134999 vol min/aver 0.334! load imb.: force 10.8% pme mesh/force 1.122 Step Time 20135000 40270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51184e+03 2.43850e+04 1.78194e+04 1.86744e+02 3.45931e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56553e+04 -2.65898e+03 -2.57551e+05 5.94582e+02 -1.43598e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59421e+04 -8.76556e+04 6.80088e+05 2.99434e+02 1.03870e+02 Constr. rmsd 3.07692e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20135999 vol min/aver 0.319! load imb.: force 9.4% pme mesh/force 1.088 Step Time 20136000 40272.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49272e+03 2.41416e+04 1.79723e+04 1.92013e+02 3.50436e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57075e+04 -2.54279e+03 -2.58412e+05 6.09517e+02 -1.44335e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48622e+04 -8.94729e+04 6.80093e+05 2.93654e+02 2.84287e+01 Constr. rmsd 2.95166e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20136999 vol min/aver 0.321! load imb.: force 8.8% pme mesh/force 1.122 Step Time 20137000 40274.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58527e+03 2.42637e+04 1.80203e+04 1.88847e+02 3.38335e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.52866e+04 -2.17322e+03 -2.59293e+05 6.22123e+02 -1.45116e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57137e+04 -8.94026e+04 6.80181e+05 2.98212e+02 -7.28227e+01 Constr. rmsd 2.96993e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20137999 vol min/aver 0.315! load imb.: force 11.3% pme mesh/force 1.070 Step Time 20138000 40276.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51228e+03 2.43287e+04 1.80867e+04 1.43251e+02 3.37342e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54994e+04 -2.12753e+03 -2.59154e+05 6.08909e+02 -1.44729e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52128e+04 -8.95158e+04 6.80205e+05 2.95531e+02 6.56754e+01 Constr. rmsd 3.07670e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20138999 vol min/aver 0.336! load imb.: force 10.7% pme mesh/force 1.098 Step Time 20139000 40278.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34035e+03 2.41948e+04 1.79159e+04 2.10432e+02 3.48548e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59456e+04 -2.51093e+03 -2.58922e+05 6.27365e+02 -1.44713e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50864e+04 -8.96265e+04 6.80226e+05 2.94854e+02 3.58956e+02 Constr. rmsd 3.07220e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20139999 vol min/aver 0.332! load imb.: force 9.3% pme mesh/force 1.099 Step Time 20140000 40280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32650e+03 2.44224e+04 1.79216e+04 1.84003e+02 3.42726e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55450e+04 -2.05441e+03 -2.59546e+05 6.27041e+02 -1.45146e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48359e+04 -9.03104e+04 6.80308e+05 2.93513e+02 2.36984e+02 Constr. rmsd 2.93280e-06 DD step 20140999 vol min/aver 0.331 load imb.: force 14.1% pme mesh/force 1.094 Step Time 20141000 40282.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35758e+03 2.45676e+04 1.79804e+04 1.56609e+02 3.43581e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56826e+04 -2.59654e+03 -2.58817e+05 6.27353e+02 -1.44606e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46891e+04 -8.99168e+04 6.80260e+05 2.92728e+02 -3.05463e+02 Constr. rmsd 2.87734e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20141999 vol min/aver 0.332! load imb.: force 8.1% pme mesh/force 1.113 Step Time 20142000 40284.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61540e+03 2.43789e+04 1.81163e+04 2.29757e+02 3.38828e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56798e+04 -2.62360e+03 -2.58473e+05 6.47061e+02 -1.44041e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44959e+04 -8.95448e+04 6.80375e+05 2.91694e+02 -1.32940e+02 Constr. rmsd 3.06742e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20142999 vol min/aver 0.324! load imb.: force 8.8% pme mesh/force 1.091 Step Time 20143000 40286.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41211e+03 2.40644e+04 1.78709e+04 1.65939e+02 3.41754e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56400e+04 -2.34815e+03 -2.59183e+05 6.20271e+02 -1.45340e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46076e+04 -9.07329e+04 6.80244e+05 2.92291e+02 -1.72438e+02 Constr. rmsd 2.93889e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20143999 vol min/aver 0.314! load imb.: force 11.3% pme mesh/force 1.091 Step Time 20144000 40288.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41300e+03 2.38516e+04 1.81244e+04 1.99761e+02 3.48547e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57581e+04 -1.82509e+03 -2.59840e+05 5.84707e+02 -1.45249e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44146e+04 -9.08340e+04 6.80466e+05 2.91258e+02 5.71734e+02 Constr. rmsd 2.89721e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20144999 vol min/aver 0.340! load imb.: force 10.7% pme mesh/force 1.123 Step Time 20145000 40290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31547e+03 2.40450e+04 1.80227e+04 1.89849e+02 3.57134e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58281e+04 -2.29889e+03 -2.58693e+05 6.84502e+02 -1.44335e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54285e+04 -8.89067e+04 6.80535e+05 2.96685e+02 6.08641e+02 Constr. rmsd 3.03540e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20145999 vol min/aver 0.336! load imb.: force 10.5% pme mesh/force 1.108 Step Time 20146000 40292.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60781e+03 2.43237e+04 1.80750e+04 1.81909e+02 3.42798e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55322e+04 -2.85857e+03 -2.58707e+05 6.17994e+02 -1.44799e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55124e+04 -8.92863e+04 6.80649e+05 2.97134e+02 -2.74694e+02 Constr. rmsd 3.00288e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20146999 vol min/aver 0.339! load imb.: force 9.5% pme mesh/force 1.107 Step Time 20147000 40294.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58843e+03 2.46886e+04 1.80793e+04 1.72591e+02 3.36881e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56456e+04 -2.90376e+03 -2.58365e+05 6.47527e+02 -1.44078e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50221e+04 -8.90557e+04 6.80596e+05 2.94510e+02 -5.27261e+02 Constr. rmsd 2.91432e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20147999 vol min/aver 0.342! load imb.: force 10.8% pme mesh/force 1.080 Step Time 20148000 40296.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38416e+03 2.47229e+04 1.80156e+04 1.90206e+02 3.42898e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58726e+04 -2.39775e+03 -2.58604e+05 5.70892e+02 -1.43816e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50362e+04 -8.87800e+04 6.80647e+05 2.94586e+02 3.11152e+02 Constr. rmsd 3.07215e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20148999 vol min/aver 0.339! load imb.: force 9.5% pme mesh/force 1.091 Step Time 20149000 40298.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60178e+03 2.45062e+04 1.79780e+04 1.74710e+02 3.44082e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57340e+04 -2.63354e+03 -2.58304e+05 6.19637e+02 -1.43883e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54572e+04 -8.84255e+04 6.80653e+05 2.96839e+02 2.38620e+02 Constr. rmsd 3.01443e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20149999 vol min/aver 0.340! load imb.: force 8.9% pme mesh/force 1.119 Step Time 20150000 40300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54446e+03 2.45851e+04 1.81346e+04 1.92577e+02 3.46994e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57836e+04 -2.43683e+03 -2.58292e+05 6.22331e+02 -1.43396e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57366e+04 -8.76594e+04 6.80625e+05 2.98334e+02 -2.02755e+02 Constr. rmsd 3.02676e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20150999 vol min/aver 0.329! load imb.: force 10.3% pme mesh/force 1.138 Step Time 20151000 40302.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57579e+03 2.45316e+04 1.83023e+04 1.83529e+02 3.46055e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57190e+04 -2.65700e+03 -2.57370e+05 6.31902e+02 -1.42623e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58163e+04 -8.68064e+04 6.80472e+05 2.98761e+02 -1.50262e+02 Constr. rmsd 3.03572e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20151999 vol min/aver 0.334! load imb.: force 9.3% pme mesh/force 1.116 Step Time 20152000 40304.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45370e+03 2.41833e+04 1.81615e+04 1.73352e+02 3.49043e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56460e+04 -1.83725e+03 -2.58986e+05 6.56084e+02 -1.44059e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54204e+04 -8.86386e+04 6.80543e+05 2.96642e+02 3.40436e+02 Constr. rmsd 3.01591e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20152999 vol min/aver 0.340! load imb.: force 12.6% pme mesh/force 1.127 Step Time 20153000 40306.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55151e+03 2.43246e+04 1.78819e+04 2.02979e+02 3.46193e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58901e+04 -2.33738e+03 -2.58574e+05 6.73145e+02 -1.43925e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50141e+04 -8.89111e+04 6.80716e+05 2.94467e+02 -2.21985e+02 Constr. rmsd 3.08585e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20153999 vol min/aver 0.325! load imb.: force 11.1% pme mesh/force 1.095 Step Time 20154000 40308.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49146e+03 2.40937e+04 1.79446e+04 1.76068e+02 3.38493e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58086e+04 -2.07710e+03 -2.59233e+05 6.01415e+02 -1.44809e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50432e+04 -8.97662e+04 6.80830e+05 2.94623e+02 -4.14502e+02 Constr. rmsd 3.02156e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20154999 vol min/aver 0.329! load imb.: force 9.2% pme mesh/force 1.120 Step Time 20155000 40310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41610e+03 2.39159e+04 1.78622e+04 1.65326e+02 3.36431e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57532e+04 -1.64182e+03 -2.59880e+05 6.17025e+02 -1.45427e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.38873e+04 -9.15400e+04 6.80993e+05 2.88436e+02 1.34580e+02 Constr. rmsd 2.97687e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20155999 vol min/aver 0.326! load imb.: force 10.0% pme mesh/force 1.128 Step Time 20156000 40312.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60035e+03 2.45497e+04 1.80422e+04 2.11634e+02 3.49738e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58011e+04 -2.39901e+03 -2.58761e+05 6.16619e+02 -1.43842e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48009e+04 -8.90406e+04 6.80982e+05 2.93326e+02 -2.63035e+01 Constr. rmsd 2.94300e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20156999 vol min/aver 0.335! load imb.: force 9.9% pme mesh/force 1.093 Step Time 20157000 40314.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45345e+03 2.48889e+04 1.78767e+04 1.97604e+02 3.46973e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57816e+04 -2.23533e+03 -2.58886e+05 6.26625e+02 -1.43827e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58959e+04 -8.79306e+04 6.81044e+05 2.99187e+02 3.18400e+02 Constr. rmsd 3.02260e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20157999 vol min/aver 0.331! load imb.: force 8.3% pme mesh/force 1.120 Step Time 20158000 40316.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62787e+03 2.42638e+04 1.79780e+04 2.13145e+02 3.51840e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58238e+04 -2.54649e+03 -2.58190e+05 6.17509e+02 -1.43694e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57939e+04 -8.79001e+04 6.80894e+05 2.98641e+02 -1.78429e+02 Constr. rmsd 2.99015e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20158999 vol min/aver 0.337! load imb.: force 11.0% pme mesh/force 1.084 Step Time 20159000 40318.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.87307e+03 2.40659e+04 1.78298e+04 1.91874e+02 3.43216e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56859e+04 -2.61388e+03 -2.58520e+05 6.31341e+02 -1.44424e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52637e+04 -8.91602e+04 6.81032e+05 2.95803e+02 -4.37746e+02 Constr. rmsd 3.10813e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20159999 vol min/aver 0.354! load imb.: force 10.5% pme mesh/force 1.129 Step Time 20160000 40320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47192e+03 2.46369e+04 1.81140e+04 1.81917e+02 3.44073e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57128e+04 -3.15960e+03 -2.57720e+05 6.07169e+02 -1.43715e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51911e+04 -8.85235e+04 6.81133e+05 2.95415e+02 -4.23830e+02 Constr. rmsd 3.01958e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20160999 vol min/aver 0.338! load imb.: force 10.5% pme mesh/force 1.101 Step Time 20161000 40322.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66380e+03 2.42913e+04 1.79788e+04 1.97853e+02 3.32511e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59357e+04 -2.63916e+03 -2.58154e+05 6.18087e+02 -1.43783e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48948e+04 -8.88878e+04 6.81182e+05 2.93828e+02 5.05982e+02 Constr. rmsd 3.03363e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20161999 vol min/aver 0.336! load imb.: force 11.8% pme mesh/force 1.146 Step Time 20162000 40324.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47839e+03 2.44595e+04 1.78081e+04 2.33687e+02 3.30580e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60384e+04 -2.30444e+03 -2.59198e+05 5.99492e+02 -1.44579e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54905e+04 -8.90882e+04 6.81294e+05 2.97017e+02 2.31342e+00 Constr. rmsd 2.95073e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20162999 vol min/aver 0.347! load imb.: force 14.0% pme mesh/force 1.143 Step Time 20163000 40326.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49969e+03 2.40720e+04 1.78594e+04 1.64183e+02 3.36850e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57397e+04 -2.52103e+03 -2.59019e+05 6.59074e+02 -1.45178e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49559e+04 -9.02219e+04 6.81174e+05 2.94155e+02 -3.74074e+02 Constr. rmsd 3.06328e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20163999 vol min/aver 0.330! load imb.: force 10.1% pme mesh/force 1.094 Step Time 20164000 40328.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42557e+03 2.42910e+04 1.78705e+04 1.71278e+02 3.40890e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60699e+04 -2.65338e+03 -2.58601e+05 6.66962e+02 -1.44350e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47048e+04 -8.96453e+04 6.81335e+05 2.92812e+02 -1.84963e+02 Constr. rmsd 3.01080e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20164999 vol min/aver 0.322! load imb.: force 14.3% pme mesh/force 1.114 Step Time 20165000 40330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56755e+03 2.42105e+04 1.78256e+04 1.74043e+02 3.43357e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59362e+04 -1.81993e+03 -2.60114e+05 6.23208e+02 -1.45163e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49053e+04 -9.02580e+04 6.81335e+05 2.93885e+02 -1.46665e+02 Constr. rmsd 2.98219e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20165999 vol min/aver 0.343! load imb.: force 10.5% pme mesh/force 1.091 Step Time 20166000 40332.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45572e+03 2.42833e+04 1.79080e+04 1.74127e+02 3.34165e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59839e+04 -2.48029e+03 -2.59486e+05 6.43894e+02 -1.45176e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48503e+04 -9.03254e+04 6.81341e+05 2.93591e+02 -3.02782e+02 Constr. rmsd 3.03066e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20166999 vol min/aver 0.335! load imb.: force 7.9% pme mesh/force 1.101 Step Time 20167000 40334.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29535e+03 2.42137e+04 1.79654e+04 1.75092e+02 3.47722e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59898e+04 -2.49797e+03 -2.59725e+05 5.96987e+02 -1.45509e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55642e+04 -8.99448e+04 6.81542e+05 2.97412e+02 1.67882e+02 Constr. rmsd 2.95929e-06 DD step 20167999 vol min/aver 0.355 load imb.: force 11.5% pme mesh/force 1.162 Step Time 20168000 40336.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46791e+03 2.45903e+04 1.80953e+04 1.71393e+02 3.43992e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58689e+04 -1.63825e+03 -2.59710e+05 6.52130e+02 -1.44062e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55353e+04 -8.85269e+04 6.81494e+05 2.97257e+02 1.86429e+02 Constr. rmsd 3.07274e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20168999 vol min/aver 0.328! load imb.: force 11.3% pme mesh/force 1.144 Step Time 20169000 40338.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60067e+03 2.45432e+04 1.79445e+04 1.58706e+02 3.37769e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57686e+04 -1.91847e+03 -2.59379e+05 6.04650e+02 -1.44299e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52419e+04 -8.90571e+04 6.81477e+05 2.95687e+02 -2.74595e+02 Constr. rmsd 2.96248e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20169999 vol min/aver 0.327! load imb.: force 9.3% pme mesh/force 1.113 Step Time 20170000 40340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43091e+03 2.47286e+04 1.78373e+04 2.02133e+02 3.36259e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58538e+04 -2.61082e+03 -2.58158e+05 6.47548e+02 -1.43706e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54009e+04 -8.83047e+04 6.81532e+05 2.96538e+02 -4.16013e+02 Constr. rmsd 3.03911e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20170999 vol min/aver 0.340! load imb.: force 10.2% pme mesh/force 1.140 Step Time 20171000 40342.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41428e+03 2.42980e+04 1.79039e+04 1.90113e+02 3.30421e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57941e+04 -2.02259e+03 -2.59478e+05 6.43634e+02 -1.44952e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52161e+04 -8.97362e+04 6.81550e+05 2.95548e+02 -1.12496e+02 Constr. rmsd 3.00550e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20171999 vol min/aver 0.342! load imb.: force 9.7% pme mesh/force 1.150 Step Time 20172000 40344.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24088e+03 2.44078e+04 1.77947e+04 1.91030e+02 3.46854e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59978e+04 -2.39215e+03 -2.59241e+05 6.17423e+02 -1.44915e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53974e+04 -8.95176e+04 6.81688e+05 2.96519e+02 3.71783e+02 Constr. rmsd 2.95929e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20172999 vol min/aver 0.346! load imb.: force 9.8% pme mesh/force 1.144 Step Time 20173000 40346.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65375e+03 2.44174e+04 1.78150e+04 1.93467e+02 3.40283e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60510e+04 -2.74784e+03 -2.58771e+05 6.35216e+02 -1.44350e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59260e+04 -8.84243e+04 6.81648e+05 2.99348e+02 -5.75360e+01 Constr. rmsd 2.91852e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20173999 vol min/aver 0.327! load imb.: force 7.5% pme mesh/force 1.141 Step Time 20174000 40348.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39502e+03 2.41786e+04 1.79123e+04 1.94142e+02 3.40558e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61750e+04 -2.18981e+03 -2.59449e+05 6.61830e+02 -1.44716e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55674e+04 -8.91486e+04 6.81642e+05 2.97429e+02 -3.73026e+02 Constr. rmsd 3.00864e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20174999 vol min/aver 0.315! load imb.: force 10.5% pme mesh/force 1.128 Step Time 20175000 40350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53679e+03 2.40150e+04 1.78888e+04 1.93511e+02 3.42308e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60029e+04 -2.76821e+03 -2.58501e+05 6.36670e+02 -1.44573e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51558e+04 -8.94172e+04 6.81695e+05 2.95226e+02 -4.03828e+02 Constr. rmsd 3.02856e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20175999 vol min/aver 0.341! load imb.: force 10.7% pme mesh/force 1.137 Step Time 20176000 40352.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64739e+03 2.42050e+04 1.78948e+04 1.96093e+02 3.32580e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60217e+04 -3.20546e+03 -2.58382e+05 6.39422e+02 -1.44657e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50912e+04 -8.95657e+04 6.81739e+05 2.94880e+02 -6.35373e+02 Constr. rmsd 3.00401e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20176999 vol min/aver 0.341! load imb.: force 10.5% pme mesh/force 1.100 Step Time 20177000 40354.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34247e+03 2.42277e+04 1.78167e+04 1.97459e+02 3.27586e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58492e+04 -2.13643e+03 -2.59290e+05 5.83747e+02 -1.45133e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46715e+04 -9.04614e+04 6.81854e+05 2.92633e+02 -2.03829e+02 Constr. rmsd 3.25063e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20177999 vol min/aver 0.340! load imb.: force 8.3% pme mesh/force 1.131 Step Time 20178000 40356.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36422e+03 2.42365e+04 1.77608e+04 1.93758e+02 3.33351e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57768e+04 -2.44196e+03 -2.59058e+05 6.22790e+02 -1.45212e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47844e+04 -9.04272e+04 6.81854e+05 2.93237e+02 1.48101e+02 Constr. rmsd 2.98667e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20178999 vol min/aver 0.346! load imb.: force 11.5% pme mesh/force 1.136 Step Time 20179000 40358.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50005e+03 2.44535e+04 1.79305e+04 1.81381e+02 3.42333e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59862e+04 -2.08800e+03 -2.59730e+05 6.62647e+02 -1.44680e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47954e+04 -8.98848e+04 6.82001e+05 2.93297e+02 2.44959e+02 Constr. rmsd 2.95692e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20179999 vol min/aver 0.326! load imb.: force 10.9% pme mesh/force 1.087 Step Time 20180000 40360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60172e+03 2.43802e+04 1.79588e+04 1.90614e+02 3.35105e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56786e+04 -2.76402e+03 -2.59233e+05 6.64908e+02 -1.45171e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45457e+04 -9.06251e+04 6.82229e+05 2.91960e+02 -4.62613e+02 Constr. rmsd 3.07525e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20180999 vol min/aver 0.334! load imb.: force 8.1% pme mesh/force 1.113 Step Time 20181000 40362.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43371e+03 2.45077e+04 1.77131e+04 2.21499e+02 3.38944e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58344e+04 -2.41304e+03 -2.59313e+05 5.71136e+02 -1.45055e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49428e+04 -9.01118e+04 6.82261e+05 2.94086e+02 4.54835e+02 Constr. rmsd 3.01968e-06 DD step 20181999 vol min/aver 0.334 load imb.: force 19.5% pme mesh/force 1.017 Step Time 20182000 40364.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32695e+03 2.45238e+04 1.78235e+04 1.58347e+02 3.50385e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58366e+04 -2.71036e+03 -2.58969e+05 6.19102e+02 -1.44887e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49985e+04 -8.98883e+04 6.82278e+05 2.94384e+02 1.43020e+02 Constr. rmsd 2.81172e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20182999 vol min/aver 0.342! load imb.: force 10.9% pme mesh/force 1.123 Step Time 20183000 40366.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45992e+03 2.38951e+04 1.79768e+04 1.93167e+02 3.46648e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56406e+04 -2.66936e+03 -2.59057e+05 5.91742e+02 -1.45503e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46125e+04 -9.08901e+04 6.82224e+05 2.92318e+02 -7.85667e+01 Constr. rmsd 2.96990e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20183999 vol min/aver 0.343! load imb.: force 10.4% pme mesh/force 1.091 Step Time 20184000 40368.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66425e+03 2.44585e+04 1.79651e+04 1.73001e+02 3.35134e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57427e+04 -2.39866e+03 -2.59058e+05 6.27410e+02 -1.44474e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54382e+04 -8.90362e+04 6.82156e+05 2.96737e+02 -3.62436e+01 Constr. rmsd 2.92326e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20184999 vol min/aver 0.344! load imb.: force 12.1% pme mesh/force 1.095 Step Time 20185000 40370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34909e+03 2.46916e+04 1.79245e+04 2.06726e+02 3.49353e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58348e+04 -1.43543e+03 -2.59705e+05 6.69763e+02 -1.43971e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51573e+04 -8.88132e+04 6.82312e+05 2.95234e+02 6.20026e+02 Constr. rmsd 2.91358e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20185999 vol min/aver 0.346! load imb.: force 14.2% pme mesh/force 1.083 Step Time 20186000 40372.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56152e+03 2.45991e+04 1.79936e+04 2.31088e+02 3.49358e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59873e+04 -2.26908e+03 -2.58027e+05 6.16691e+02 -1.42814e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.65291e+04 -8.62845e+04 6.82173e+05 3.02576e+02 1.91272e+02 Constr. rmsd 3.13111e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20186999 vol min/aver 0.340! load imb.: force 9.2% pme mesh/force 1.113 Step Time 20187000 40374.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55194e+03 2.47075e+04 1.79446e+04 1.82669e+02 3.36677e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59553e+04 -2.53516e+03 -2.57709e+05 6.30195e+02 -1.42905e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60637e+04 -8.68415e+04 6.82132e+05 3.00085e+02 -1.13443e+01 Constr. rmsd 3.22688e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20187999 vol min/aver 0.356! load imb.: force 9.2% pme mesh/force 1.065 Step Time 20188000 40376.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49734e+03 2.48046e+04 1.79051e+04 1.66712e+02 3.42544e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57312e+04 -2.08808e+03 -2.58694e+05 5.85815e+02 -1.43666e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50860e+04 -8.85796e+04 6.82311e+05 2.94852e+02 4.60800e+00 Constr. rmsd 2.94660e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20188999 vol min/aver 0.329! load imb.: force 10.6% pme mesh/force 1.063 Step Time 20189000 40378.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53870e+03 2.41759e+04 1.78618e+04 1.80216e+02 3.38914e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57915e+04 -2.20965e+03 -2.59197e+05 6.65359e+02 -1.44804e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56149e+04 -8.91890e+04 6.82260e+05 2.97683e+02 -2.53365e+02 Constr. rmsd 2.98714e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20189999 vol min/aver 0.330! load imb.: force 10.3% pme mesh/force 1.069 Step Time 20190000 40380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58509e+03 2.42017e+04 1.77668e+04 1.83138e+02 3.39209e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58025e+04 -3.03710e+03 -2.58345e+05 6.50984e+02 -1.44800e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48713e+04 -8.99287e+04 6.82305e+05 2.93703e+02 -1.41779e+02 Constr. rmsd 2.95808e-06 DD step 20190999 vol min/aver 0.318 load imb.: force 12.5% pme mesh/force 1.092 Step Time 20191000 40382.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58439e+03 2.48082e+04 1.79921e+04 1.91537e+02 3.28762e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57163e+04 -1.96527e+03 -2.59476e+05 6.51918e+02 -1.44209e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56035e+04 -8.86053e+04 6.82390e+05 2.97622e+02 2.16601e+00 Constr. rmsd 2.89764e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20191999 vol min/aver 0.348! load imb.: force 8.5% pme mesh/force 1.069 Step Time 20192000 40384.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50054e+03 2.41840e+04 1.78268e+04 1.80371e+02 3.43340e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59340e+04 -2.34702e+03 -2.58751e+05 5.90444e+02 -1.44448e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52166e+04 -8.92315e+04 6.82392e+05 2.95551e+02 -1.26020e+02 Constr. rmsd 2.95667e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20192999 vol min/aver 0.335! load imb.: force 8.6% pme mesh/force 1.093 Step Time 20193000 40386.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42685e+03 2.43659e+04 1.79284e+04 1.91461e+02 3.55383e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57982e+04 -2.29672e+03 -2.58825e+05 5.97961e+02 -1.44259e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48784e+04 -8.93807e+04 6.82405e+05 2.93741e+02 3.21029e+02 Constr. rmsd 3.01362e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20193999 vol min/aver 0.337! load imb.: force 10.7% pme mesh/force 1.098 Step Time 20194000 40388.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39573e+03 2.48513e+04 1.80450e+04 1.56943e+02 3.37884e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56543e+04 -2.36166e+03 -2.59340e+05 6.50457e+02 -1.44569e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54677e+04 -8.91013e+04 6.82490e+05 2.96895e+02 -7.93155e+01 Constr. rmsd 2.90424e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20194999 vol min/aver 0.336! load imb.: force 12.9% pme mesh/force 1.081 Step Time 20195000 40390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46378e+03 2.44125e+04 1.79351e+04 1.78848e+02 3.48443e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59184e+04 -1.94318e+03 -2.59363e+05 6.12464e+02 -1.44301e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55517e+04 -8.87493e+04 6.82573e+05 2.97345e+02 7.08815e+02 Constr. rmsd 2.92386e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20195999 vol min/aver 0.343! load imb.: force 9.9% pme mesh/force 1.087 Step Time 20196000 40392.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52398e+03 2.49223e+04 1.77889e+04 2.07100e+02 3.39127e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55668e+04 -2.11943e+03 -2.58501e+05 6.18493e+02 -1.43602e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51343e+04 -8.84677e+04 6.82378e+05 2.95111e+02 6.26459e+01 Constr. rmsd 2.94433e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20196999 vol min/aver 0.330! load imb.: force 12.5% pme mesh/force 1.108 Step Time 20197000 40394.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42665e+03 2.43336e+04 1.79391e+04 2.07525e+02 3.40825e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58470e+04 -2.53231e+03 -2.58703e+05 6.10981e+02 -1.44462e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51419e+04 -8.93200e+04 6.82483e+05 2.95151e+02 -8.58578e+01 Constr. rmsd 3.08124e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20197999 vol min/aver 0.332! load imb.: force 11.5% pme mesh/force 1.097 Step Time 20198000 40396.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50286e+03 2.45952e+04 1.79689e+04 1.86255e+02 3.43396e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59610e+04 -2.38690e+03 -2.58039e+05 6.15174e+02 -1.43162e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59599e+04 -8.72024e+04 6.82536e+05 2.99530e+02 2.80044e+02 Constr. rmsd 3.04253e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20198999 vol min/aver 0.329! load imb.: force 15.7% pme mesh/force 1.102 Step Time 20199000 40398.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43893e+03 2.41212e+04 1.79393e+04 1.59264e+02 3.43926e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58860e+04 -2.05020e+03 -2.58878e+05 6.05582e+02 -1.44339e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54025e+04 -8.89363e+04 6.82462e+05 2.96546e+02 -1.09354e+02 Constr. rmsd 3.16810e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20199999 vol min/aver 0.328! load imb.: force 12.1% pme mesh/force 1.116 Step Time 20200000 40400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69501e+03 2.44309e+04 1.79178e+04 1.60895e+02 3.47149e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59676e+04 -1.76288e+03 -2.59676e+05 6.20986e+02 -1.44174e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56659e+04 -8.85079e+04 6.82514e+05 2.97956e+02 3.62370e+02 Constr. rmsd 2.98897e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20200999 vol min/aver 0.343! load imb.: force 11.6% pme mesh/force 1.102 Step Time 20201000 40402.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54619e+03 2.43076e+04 1.78664e+04 1.82760e+02 3.52076e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58699e+04 -2.30477e+03 -2.58332e+05 6.17538e+02 -1.43726e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52574e+04 -8.84682e+04 6.82391e+05 2.95769e+02 1.40118e+02 Constr. rmsd 3.00876e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20201999 vol min/aver 0.347! load imb.: force 11.1% pme mesh/force 1.118 Step Time 20202000 40404.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55395e+03 2.42526e+04 1.77307e+04 1.93813e+02 3.41233e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59667e+04 -1.90914e+03 -2.59067e+05 5.79880e+02 -1.44286e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53145e+04 -8.89715e+04 6.82472e+05 2.96075e+02 -5.30708e+01 Constr. rmsd 2.92322e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20202999 vol min/aver 0.345! load imb.: force 12.8% pme mesh/force 1.094 Step Time 20203000 40406.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48409e+03 2.45484e+04 1.79820e+04 1.74188e+02 3.47987e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59002e+04 -1.68950e+03 -2.59291e+05 6.23079e+02 -1.43789e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50611e+04 -8.87276e+04 6.82704e+05 2.94719e+02 8.86472e+02 Constr. rmsd 2.92461e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20203999 vol min/aver 0.332! load imb.: force 12.3% pme mesh/force 1.114 Step Time 20204000 40408.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58117e+03 2.47106e+04 1.78334e+04 1.71637e+02 3.38182e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58413e+04 -2.33909e+03 -2.58838e+05 6.25004e+02 -1.44032e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53526e+04 -8.86793e+04 6.82810e+05 2.96279e+02 -5.63579e+01 Constr. rmsd 2.94708e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20204999 vol min/aver 0.332! load imb.: force 11.1% pme mesh/force 1.110 Step Time 20205000 40410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54348e+03 2.48593e+04 1.79032e+04 1.84628e+02 3.39537e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61044e+04 -2.44066e+03 -2.58717e+05 6.19198e+02 -1.43548e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58257e+04 -8.77223e+04 6.82774e+05 2.98811e+02 5.03361e+01 Constr. rmsd 3.11087e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20205999 vol min/aver 0.342! load imb.: force 13.3% pme mesh/force 1.050 Step Time 20206000 40412.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67074e+03 2.42828e+04 1.80076e+04 1.83966e+02 3.48204e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57052e+04 -2.08867e+03 -2.59265e+05 6.33046e+02 -1.44388e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53842e+04 -8.90040e+04 6.82828e+05 2.96448e+02 6.16103e+01 Constr. rmsd 2.86035e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20206999 vol min/aver 0.323! load imb.: force 13.1% pme mesh/force 1.094 Step Time 20207000 40414.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37925e+03 2.42223e+04 1.81024e+04 2.01271e+02 3.43068e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57168e+04 -2.41216e+03 -2.59013e+05 6.42636e+02 -1.44730e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51396e+04 -8.95900e+04 6.82914e+05 2.95139e+02 -8.69950e+00 Constr. rmsd 2.95894e-06 DD step 20207999 vol min/aver 0.346 load imb.: force 13.5% pme mesh/force 1.070 Step Time 20208000 40416.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47668e+03 2.41622e+04 1.79027e+04 1.93334e+02 3.40383e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58024e+04 -2.54269e+03 -2.58931e+05 6.44855e+02 -1.44887e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55359e+04 -8.93515e+04 6.82918e+05 2.97260e+02 -2.64850e+02 Constr. rmsd 3.00083e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20208999 vol min/aver 0.347! load imb.: force 11.7% pme mesh/force 1.075 Step Time 20209000 40418.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54613e+03 2.43268e+04 1.77859e+04 2.31365e+02 3.35169e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56890e+04 -2.20171e+03 -2.58748e+05 6.85899e+02 -1.44333e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41884e+04 -9.01446e+04 6.83004e+05 2.90048e+02 -1.09722e+02 Constr. rmsd 2.95218e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20209999 vol min/aver 0.341! load imb.: force 8.9% pme mesh/force 1.071 Step Time 20210000 40420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47091e+03 2.41121e+04 1.78813e+04 2.08909e+02 3.49324e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60724e+04 -2.22182e+03 -2.59463e+05 6.55651e+02 -1.44790e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49725e+04 -8.98179e+04 6.83061e+05 2.94244e+02 3.89840e+02 Constr. rmsd 2.97974e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20210999 vol min/aver 0.352! load imb.: force 10.0% pme mesh/force 1.085 Step Time 20211000 40422.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33202e+03 2.42789e+04 1.78471e+04 1.93345e+02 3.32016e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57058e+04 -2.68825e+03 -2.58118e+05 6.48590e+02 -1.44481e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45696e+04 -8.99110e+04 6.82956e+05 2.92088e+02 8.12938e+01 Constr. rmsd 3.10156e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20211999 vol min/aver 0.348! load imb.: force 9.2% pme mesh/force 1.096 Step Time 20212000 40424.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56915e+03 2.47052e+04 1.80062e+04 1.88815e+02 3.40025e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57147e+04 -2.51506e+03 -2.58067e+05 6.49801e+02 -1.43348e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46772e+04 -8.86704e+04 6.83116e+05 2.92664e+02 2.64478e+02 Constr. rmsd 3.04803e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20212999 vol min/aver 0.337! load imb.: force 11.0% pme mesh/force 1.100 Step Time 20213000 40426.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46746e+03 2.40264e+04 1.78928e+04 1.78716e+02 3.43864e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58101e+04 -2.34123e+03 -2.58802e+05 6.01847e+02 -1.44727e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54305e+04 -8.92966e+04 6.83036e+05 2.96696e+02 -3.33250e+01 Constr. rmsd 3.06356e-06 DD step 20213999 vol min/aver 0.337 load imb.: force 10.9% pme mesh/force 1.113 Step Time 20214000 40428.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42786e+03 2.44091e+04 1.77684e+04 1.91069e+02 3.32295e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57859e+04 -2.25236e+03 -2.58920e+05 6.30473e+02 -1.44636e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53636e+04 -8.92728e+04 6.83048e+05 2.96338e+02 1.92811e+01 Constr. rmsd 2.99782e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20214999 vol min/aver 0.343! load imb.: force 12.1% pme mesh/force 1.062 Step Time 20215000 40430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31244e+03 2.45530e+04 1.79748e+04 1.51705e+02 3.36172e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57596e+04 -2.69562e+03 -2.58234e+05 6.08825e+02 -1.44208e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55634e+04 -8.86445e+04 6.83205e+05 2.97407e+02 -3.13205e+02 Constr. rmsd 2.92826e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20215999 vol min/aver 0.334! load imb.: force 9.6% pme mesh/force 1.108 Step Time 20216000 40432.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45442e+03 2.46590e+04 1.78457e+04 1.95841e+02 3.38877e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57162e+04 -2.33799e+03 -2.58628e+05 6.41712e+02 -1.44064e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53645e+04 -8.86995e+04 6.83147e+05 2.96343e+02 1.01121e+02 Constr. rmsd 2.92348e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20216999 vol min/aver 0.326! load imb.: force 10.6% pme mesh/force 1.121 Step Time 20217000 40434.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35870e+03 2.44744e+04 1.78863e+04 1.55705e+02 3.51154e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58181e+04 -1.56361e+03 -2.59746e+05 6.14418e+02 -1.44491e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61566e+04 -8.83342e+04 6.83133e+05 3.00582e+02 4.26393e+02 Constr. rmsd 3.05523e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20217999 vol min/aver 0.296! load imb.: force 9.3% pme mesh/force 1.086 Step Time 20218000 40436.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54393e+03 2.46822e+04 1.79268e+04 1.72212e+02 3.43700e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59370e+04 -2.67596e+03 -2.58218e+05 6.46407e+02 -1.43549e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52344e+04 -8.83145e+04 6.83153e+05 2.95646e+02 -2.89545e+02 Constr. rmsd 3.07655e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20218999 vol min/aver 0.326! load imb.: force 10.5% pme mesh/force 1.113 Step Time 20219000 40438.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46935e+03 2.44540e+04 1.80093e+04 1.99058e+02 3.45652e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56307e+04 -1.93136e+03 -2.58731e+05 6.52783e+02 -1.43790e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53827e+04 -8.84078e+04 6.83153e+05 2.96440e+02 1.77262e+02 Constr. rmsd 3.11963e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20219999 vol min/aver 0.330! load imb.: force 11.3% pme mesh/force 1.112 Step Time 20220000 40440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57810e+03 2.46048e+04 1.80472e+04 1.61710e+02 3.39903e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57051e+04 -2.00185e+03 -2.59090e+05 6.33284e+02 -1.43962e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54707e+04 -8.84914e+04 6.83124e+05 2.96911e+02 -3.18674e+02 Constr. rmsd 3.01803e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20220999 vol min/aver 0.325! load imb.: force 14.9% pme mesh/force 1.076 Step Time 20221000 40442.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34784e+03 2.42789e+04 1.79135e+04 1.93362e+02 3.41055e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59365e+04 -1.86163e+03 -2.58995e+05 6.24976e+02 -1.44151e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53934e+04 -8.87573e+04 6.83275e+05 2.96497e+02 5.54197e+02 Constr. rmsd 3.08543e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20221999 vol min/aver 0.319! load imb.: force 8.8% pme mesh/force 1.116 Step Time 20222000 40444.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57829e+03 2.44942e+04 1.78507e+04 1.64238e+02 3.33643e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57374e+04 -1.69916e+03 -2.59012e+05 6.69711e+02 -1.43880e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58080e+04 -8.80717e+04 6.83275e+05 2.98716e+02 -1.90943e+02 Constr. rmsd 3.13287e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20222999 vol min/aver 0.340! load imb.: force 10.2% pme mesh/force 1.086 Step Time 20223000 40446.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55992e+03 2.42267e+04 1.80260e+04 1.83925e+02 3.40165e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56201e+04 -2.45834e+03 -2.58424e+05 6.26142e+02 -1.44238e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51804e+04 -8.90580e+04 6.83471e+05 2.95357e+02 -5.15431e+01 Constr. rmsd 2.97999e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20223999 vol min/aver 0.335! load imb.: force 10.5% pme mesh/force 1.099 Step Time 20224000 40448.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.84762e+03 2.43255e+04 1.81142e+04 1.73992e+02 3.54292e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57820e+04 -1.80560e+03 -2.59454e+05 6.21734e+02 -1.43852e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54395e+04 -8.84126e+04 6.83609e+05 2.96744e+02 2.07285e+02 Constr. rmsd 2.93727e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20224999 vol min/aver 0.356! load imb.: force 11.4% pme mesh/force 1.078 Step Time 20225000 40450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58973e+03 2.44723e+04 1.79470e+04 1.90087e+02 3.33978e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56149e+04 -2.39515e+03 -2.58146e+05 5.81528e+02 -1.43806e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54047e+04 -8.84012e+04 6.83622e+05 2.96558e+02 2.46425e+02 Constr. rmsd 3.01221e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20225999 vol min/aver 0.349! load imb.: force 11.9% pme mesh/force 1.071 Step Time 20226000 40452.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53563e+03 2.40676e+04 1.77741e+04 2.08328e+02 3.37541e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59636e+04 -2.19327e+03 -2.59462e+05 6.39794e+02 -1.45091e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50304e+04 -9.00605e+04 6.83611e+05 2.94554e+02 2.02049e+02 Constr. rmsd 2.99575e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20226999 vol min/aver 0.352! load imb.: force 11.6% pme mesh/force 1.079 Step Time 20227000 40454.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53889e+03 2.39134e+04 1.81335e+04 1.98219e+02 3.43276e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55918e+04 -2.25657e+03 -2.59009e+05 6.28210e+02 -1.44829e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43153e+04 -9.05134e+04 6.83636e+05 2.90727e+02 3.66140e+01 Constr. rmsd 2.87211e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20227999 vol min/aver 0.353! load imb.: force 9.5% pme mesh/force 1.073 Step Time 20228000 40456.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44133e+03 2.44408e+04 1.79118e+04 1.96356e+02 3.37692e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56000e+04 -2.05238e+03 -2.59155e+05 6.14355e+02 -1.44625e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51918e+04 -8.94335e+04 6.83721e+05 2.95418e+02 1.98121e+01 Constr. rmsd 3.05319e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20228999 vol min/aver 0.357! load imb.: force 11.4% pme mesh/force 1.098 Step Time 20229000 40458.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30590e+03 2.43573e+04 1.80306e+04 1.53508e+02 3.46994e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57991e+04 -1.99704e+03 -2.59305e+05 6.58982e+02 -1.44526e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53322e+04 -8.91943e+04 6.83791e+05 2.96170e+02 -1.16383e+02 Constr. rmsd 2.80045e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20229999 vol min/aver 0.353! load imb.: force 8.2% pme mesh/force 1.087 Step Time 20230000 40460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36817e+03 2.43488e+04 1.79983e+04 1.39085e+02 3.44941e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58375e+04 -2.47328e+03 -2.58746e+05 6.43905e+02 -1.44435e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48697e+04 -8.95649e+04 6.83745e+05 2.93694e+02 1.00276e+02 Constr. rmsd 2.84574e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20230999 vol min/aver 0.358! load imb.: force 10.4% pme mesh/force 1.091 Step Time 20231000 40462.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48486e+03 2.43293e+04 1.80196e+04 1.85368e+02 3.48741e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58602e+04 -2.52978e+03 -2.58203e+05 6.69456e+02 -1.43696e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49469e+04 -8.87493e+04 6.83739e+05 2.94108e+02 4.24678e+02 Constr. rmsd 2.99652e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20231999 vol min/aver 0.337! load imb.: force 13.7% pme mesh/force 1.068 Step Time 20232000 40464.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45793e+03 2.40135e+04 1.80566e+04 1.70318e+02 3.46885e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57576e+04 -2.38910e+03 -2.58232e+05 5.95628e+02 -1.44100e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54412e+04 -8.86591e+04 6.83814e+05 2.96753e+02 -6.11702e+01 Constr. rmsd 3.01492e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20232999 vol min/aver 0.351! load imb.: force 12.8% pme mesh/force 1.081 Step Time 20233000 40466.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41671e+03 2.44256e+04 1.80077e+04 1.59608e+02 3.31009e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55770e+04 -2.39293e+03 -2.58751e+05 6.37315e+02 -1.44610e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54019e+04 -8.92077e+04 6.83957e+05 2.96543e+02 -2.73829e+02 Constr. rmsd 3.03922e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20233999 vol min/aver 0.345! load imb.: force 13.0% pme mesh/force 1.084 Step Time 20234000 40468.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39082e+03 2.43563e+04 1.78317e+04 2.18455e+02 3.47506e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56563e+04 -2.91528e+03 -2.58210e+05 6.06734e+02 -1.44590e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57004e+04 -8.88899e+04 6.84138e+05 2.98141e+02 -3.98745e+01 Constr. rmsd 3.01031e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20234999 vol min/aver 0.349! load imb.: force 10.6% pme mesh/force 1.111 Step Time 20235000 40470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57340e+03 2.41849e+04 1.77884e+04 1.78435e+02 3.42127e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55556e+04 -2.60251e+03 -2.59156e+05 6.16942e+02 -1.45439e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47979e+04 -9.06415e+04 6.84000e+05 2.93310e+02 -2.13061e+02 Constr. rmsd 2.96700e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20235999 vol min/aver 0.346! load imb.: force 12.8% pme mesh/force 1.083 Step Time 20236000 40472.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51029e+03 2.42502e+04 1.79181e+04 1.57452e+02 3.38362e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55669e+04 -1.82904e+03 -2.59706e+05 6.55757e+02 -1.45093e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47105e+04 -9.03821e+04 6.84126e+05 2.92842e+02 -8.70443e+01 Constr. rmsd 2.97500e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20236999 vol min/aver 0.336! load imb.: force 11.7% pme mesh/force 1.084 Step Time 20237000 40474.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38085e+03 2.45534e+04 1.79299e+04 1.70561e+02 3.40985e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56456e+04 -2.79591e+03 -2.58751e+05 6.19189e+02 -1.44837e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50098e+04 -8.98275e+04 6.84291e+05 2.94444e+02 1.32821e+02 Constr. rmsd 3.00358e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20237999 vol min/aver 0.327! load imb.: force 10.6% pme mesh/force 1.073 Step Time 20238000 40476.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34977e+03 2.40546e+04 1.80142e+04 1.97798e+02 3.52456e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57936e+04 -1.57276e+03 -2.60040e+05 6.05682e+02 -1.45073e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53621e+04 -8.97104e+04 6.84139e+05 2.96330e+02 8.43396e+02 Constr. rmsd 3.02612e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20238999 vol min/aver 0.316! load imb.: force 14.3% pme mesh/force 1.071 Step Time 20239000 40478.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61089e+03 2.42196e+04 1.79115e+04 1.94036e+02 3.40198e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55966e+04 -2.99906e+03 -2.58242e+05 5.72321e+02 -1.44734e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52707e+04 -8.94632e+04 6.84125e+05 2.95841e+02 -3.58683e+02 Constr. rmsd 3.08105e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20239999 vol min/aver 0.322! load imb.: force 9.2% pme mesh/force 1.117 Step Time 20240000 40480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.75992e+03 2.46232e+04 1.79082e+04 1.73145e+02 3.34852e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55680e+04 -2.27336e+03 -2.58585e+05 6.52760e+02 -1.43825e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57858e+04 -8.80388e+04 6.84207e+05 2.98598e+02 -3.33137e+02 Constr. rmsd 2.85391e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20240999 vol min/aver 0.349! load imb.: force 11.0% pme mesh/force 1.087 Step Time 20241000 40482.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54037e+03 2.44179e+04 1.79109e+04 1.98248e+02 3.33769e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57025e+04 -2.35331e+03 -2.58661e+05 6.26334e+02 -1.44280e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54099e+04 -8.88701e+04 6.84210e+05 2.96586e+02 2.57148e+01 Constr. rmsd 2.92555e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20241999 vol min/aver 0.336! load imb.: force 12.6% pme mesh/force 1.076 Step Time 20242000 40484.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44797e+03 2.41214e+04 1.79299e+04 1.78678e+02 3.39687e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55288e+04 -2.16282e+03 -2.58572e+05 5.86278e+02 -1.44545e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56412e+04 -8.89035e+04 6.84055e+05 2.97824e+02 -1.17649e+02 Constr. rmsd 3.08048e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20242999 vol min/aver 0.360! load imb.: force 12.4% pme mesh/force 1.098 Step Time 20243000 40486.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45359e+03 2.42966e+04 1.79839e+04 1.73599e+02 3.54211e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58946e+04 -2.24638e+03 -2.59081e+05 6.35182e+02 -1.44347e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52370e+04 -8.91103e+04 6.84235e+05 2.95660e+02 3.49697e+02 Constr. rmsd 3.03665e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20243999 vol min/aver 0.349! load imb.: force 9.8% pme mesh/force 1.096 Step Time 20244000 40488.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46961e+03 2.46483e+04 1.80254e+04 2.00671e+02 3.37320e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.52276e+04 -2.00178e+03 -2.57952e+05 6.08599e+02 -1.43400e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54257e+04 -8.79745e+04 6.84232e+05 2.96670e+02 1.08384e+02 Constr. rmsd 2.97063e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20244999 vol min/aver 0.346! load imb.: force 9.6% pme mesh/force 1.072 Step Time 20245000 40490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43991e+03 2.42770e+04 1.80317e+04 1.82497e+02 3.37065e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54624e+04 -2.37279e+03 -2.58816e+05 6.20859e+02 -1.44804e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52408e+04 -8.95632e+04 6.84217e+05 2.95681e+02 2.90548e+02 Constr. rmsd 3.09897e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20245999 vol min/aver 0.350! load imb.: force 10.7% pme mesh/force 1.089 Step Time 20246000 40492.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42532e+03 2.39990e+04 1.80278e+04 1.97282e+02 3.49012e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56803e+04 -2.10730e+03 -2.58779e+05 6.43458e+02 -1.44423e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49685e+04 -8.94548e+04 6.84216e+05 2.94223e+02 -3.80068e+01 Constr. rmsd 3.08875e-06 DD step 20246999 vol min/aver 0.350 load imb.: force 11.7% pme mesh/force 1.085 Step Time 20247000 40494.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49435e+03 2.41699e+04 1.80977e+04 1.72558e+02 3.41581e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56347e+04 -2.20051e+03 -2.58465e+05 6.08258e+02 -1.44072e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50215e+04 -8.90510e+04 6.84275e+05 2.94507e+02 2.51080e+02 Constr. rmsd 2.90969e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20247999 vol min/aver 0.363! load imb.: force 9.3% pme mesh/force 1.107 Step Time 20248000 40496.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63967e+03 2.40099e+04 1.80166e+04 1.46510e+02 3.30321e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56116e+04 -2.13284e+03 -2.59026e+05 6.30344e+02 -1.44801e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50264e+04 -8.97742e+04 6.84381e+05 2.94533e+02 -5.93511e+02 Constr. rmsd 3.02770e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20248999 vol min/aver 0.347! load imb.: force 12.8% pme mesh/force 1.111 Step Time 20249000 40498.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56439e+03 2.41618e+04 1.78407e+04 1.83445e+02 3.44017e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54681e+04 -1.53664e+03 -2.59817e+05 6.21496e+02 -1.45074e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.40498e+04 -9.10242e+04 6.84358e+05 2.89305e+02 5.77213e+01 Constr. rmsd 2.85340e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20249999 vol min/aver 0.328! load imb.: force 10.2% pme mesh/force 1.074 Step Time 20250000 40500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48545e+03 2.42487e+04 1.79172e+04 1.90328e+02 3.41296e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.52257e+04 -2.87336e+03 -2.57846e+05 6.41638e+02 -1.44597e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45809e+04 -9.00160e+04 6.84375e+05 2.92148e+02 7.13024e+01 Constr. rmsd 2.92258e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20250999 vol min/aver 0.335! load imb.: force 13.1% pme mesh/force 1.103 Step Time 20251000 40502.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44948e+03 2.46242e+04 1.77931e+04 1.67675e+02 3.36885e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58656e+04 -3.03505e+03 -2.57686e+05 6.24914e+02 -1.43827e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48137e+04 -8.90137e+04 6.84377e+05 2.93395e+02 -2.10686e+02 Constr. rmsd 3.06673e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20251999 vol min/aver 0.341! load imb.: force 12.6% pme mesh/force 1.089 Step Time 20252000 40504.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27917e+03 2.42655e+04 1.79730e+04 2.18871e+02 3.51830e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57469e+04 -2.19978e+03 -2.57828e+05 5.96389e+02 -1.43430e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51119e+04 -8.83181e+04 6.84318e+05 2.94991e+02 3.26539e+02 Constr. rmsd 2.98638e-06 DD step 20252999 vol min/aver 0.309 load imb.: force 11.8% pme mesh/force 1.112 Step Time 20253000 40506.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36968e+03 2.38211e+04 1.79884e+04 2.12869e+02 3.42031e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54988e+04 -3.07932e+03 -2.57790e+05 6.07703e+02 -1.44951e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51944e+04 -8.97564e+04 6.84352e+05 2.95432e+02 -3.34052e+02 Constr. rmsd 2.96220e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20253999 vol min/aver 0.309! load imb.: force 13.2% pme mesh/force 1.086 Step Time 20254000 40508.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41305e+03 2.41817e+04 1.79824e+04 1.98782e+02 3.42331e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54717e+04 -1.96504e+03 -2.58505e+05 6.84817e+02 -1.44115e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56685e+04 -8.84460e+04 6.84625e+05 2.97970e+02 -1.06050e+02 Constr. rmsd 3.07139e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20254999 vol min/aver 0.327! load imb.: force 9.1% pme mesh/force 1.123 Step Time 20255000 40510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53284e+03 2.45074e+04 1.79949e+04 2.19832e+02 3.46445e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57600e+04 -2.21047e+03 -2.58341e+05 6.48333e+02 -1.43424e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59261e+04 -8.74975e+04 6.84759e+05 2.99348e+02 5.83178e+01 Constr. rmsd 3.00937e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20255999 vol min/aver 0.321! load imb.: force 16.0% pme mesh/force 1.059 Step Time 20256000 40512.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52238e+03 2.42493e+04 1.79283e+04 1.93710e+02 3.37037e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54823e+04 -2.87582e+03 -2.58478e+05 6.68241e+02 -1.44939e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55150e+04 -8.94239e+04 6.84804e+05 2.97148e+02 -2.09204e+02 Constr. rmsd 2.97804e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20256999 vol min/aver 0.327! load imb.: force 10.8% pme mesh/force 1.096 Step Time 20257000 40514.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52497e+03 2.44513e+04 1.80932e+04 1.90915e+02 3.48456e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55858e+04 -2.61746e+03 -2.58288e+05 6.23855e+02 -1.43951e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53380e+04 -8.86131e+04 6.84879e+05 2.96201e+02 2.26325e+02 Constr. rmsd 2.88089e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20257999 vol min/aver 0.331! load imb.: force 12.5% pme mesh/force 1.138 Step Time 20258000 40516.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44975e+03 2.43797e+04 1.81734e+04 1.95139e+02 3.53499e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54878e+04 -1.96591e+03 -2.59320e+05 6.38641e+02 -1.44427e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54168e+04 -8.90097e+04 6.84941e+05 2.96623e+02 4.72744e+02 Constr. rmsd 3.07125e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20258999 vol min/aver 0.329! load imb.: force 11.2% pme mesh/force 1.068 Step Time 20259000 40518.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42603e+03 2.43592e+04 1.78923e+04 1.74334e+02 3.32969e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56059e+04 -2.89697e+03 -2.57885e+05 6.33986e+02 -1.44360e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57066e+04 -8.86538e+04 6.84970e+05 2.98174e+02 6.72958e+01 Constr. rmsd 3.02226e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20259999 vol min/aver 0.338! load imb.: force 10.3% pme mesh/force 1.112 Step Time 20260000 40520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65203e+03 2.45543e+04 1.81036e+04 1.84638e+02 3.38720e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54121e+04 -2.86217e+03 -2.57877e+05 6.18773e+02 -1.43827e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61086e+04 -8.77182e+04 6.85044e+05 3.00326e+02 -5.93626e+01 Constr. rmsd 3.11168e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20260999 vol min/aver 0.312! load imb.: force 11.2% pme mesh/force 1.080 Step Time 20261000 40522.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51170e+03 2.43268e+04 1.79762e+04 1.81234e+02 3.48803e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.52722e+04 -2.04482e+03 -2.58323e+05 6.67037e+02 -1.43945e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58239e+04 -8.81208e+04 6.84872e+05 2.98802e+02 1.87296e+02 Constr. rmsd 3.00915e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20261999 vol min/aver 0.340! load imb.: force 9.8% pme mesh/force 1.120 Step Time 20262000 40524.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41411e+03 2.43443e+04 1.80586e+04 1.74951e+02 3.50963e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55633e+04 -2.41408e+03 -2.58567e+05 6.16917e+02 -1.44299e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54459e+04 -8.88531e+04 6.84946e+05 2.96778e+02 3.60718e+02 Constr. rmsd 2.94473e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20262999 vol min/aver 0.333! load imb.: force 8.8% pme mesh/force 1.112 Step Time 20263000 40526.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43196e+03 2.42209e+04 1.80605e+04 1.67145e+02 3.47137e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56590e+04 -2.55885e+03 -2.59321e+05 6.06901e+02 -1.45262e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44551e+04 -9.08067e+04 6.84934e+05 2.91475e+02 -1.73806e+02 Constr. rmsd 2.91556e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20263999 vol min/aver 0.334! load imb.: force 10.4% pme mesh/force 1.060 Step Time 20264000 40528.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50106e+03 2.39757e+04 1.80590e+04 1.73452e+02 3.42030e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54317e+04 -1.85769e+03 -2.59401e+05 6.18386e+02 -1.45079e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47742e+04 -9.03050e+04 6.85008e+05 2.93183e+02 -2.50960e+01 Constr. rmsd 2.85056e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20264999 vol min/aver 0.365! load imb.: force 9.6% pme mesh/force 1.099 Step Time 20265000 40530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47146e+03 2.40112e+04 1.80270e+04 1.82235e+02 3.35738e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55103e+04 -2.17073e+03 -2.59270e+05 6.47920e+02 -1.45234e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49268e+04 -9.03068e+04 6.85003e+05 2.94000e+02 -3.94646e+02 Constr. rmsd 3.00565e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20265999 vol min/aver 0.356! load imb.: force 10.7% pme mesh/force 1.107 Step Time 20266000 40532.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25066e+03 2.45024e+04 1.79555e+04 1.54372e+02 3.45013e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55235e+04 -1.85056e+03 -2.58601e+05 6.54488e+02 -1.43961e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49701e+04 -8.89906e+04 6.85070e+05 2.94231e+02 5.42154e+02 Constr. rmsd 3.06872e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20266999 vol min/aver 0.343! load imb.: force 8.6% pme mesh/force 1.070 Step Time 20267000 40534.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51094e+03 2.43057e+04 1.79291e+04 2.07581e+02 3.39710e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53150e+04 -2.26268e+03 -2.58791e+05 6.20738e+02 -1.44768e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48245e+04 -8.99434e+04 6.85132e+05 2.93452e+02 -3.21865e+02 Constr. rmsd 3.14812e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20267999 vol min/aver 0.345! load imb.: force 8.1% pme mesh/force 1.058 Step Time 20268000 40536.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57463e+03 2.43092e+04 1.79583e+04 1.68246e+02 3.47117e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55581e+04 -2.03306e+03 -2.58427e+05 6.50724e+02 -1.43770e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47348e+04 -8.90348e+04 6.85053e+05 2.92972e+02 1.65172e+02 Constr. rmsd 2.96849e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20268999 vol min/aver 0.354! load imb.: force 10.4% pme mesh/force 1.094 Step Time 20269000 40538.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42218e+03 2.45947e+04 1.79968e+04 1.71656e+02 3.38917e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55286e+04 -2.19935e+03 -2.58403e+05 6.48904e+02 -1.43850e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55447e+04 -8.83054e+04 6.85108e+05 2.97307e+02 -1.06805e+02 Constr. rmsd 3.05827e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20269999 vol min/aver 0.339! load imb.: force 11.2% pme mesh/force 1.125 Step Time 20270000 40540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66386e+03 2.43891e+04 1.80172e+04 1.94139e+02 3.42755e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55311e+04 -1.99962e+03 -2.58358e+05 6.22948e+02 -1.43511e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54023e+04 -8.81091e+04 6.85088e+05 2.96545e+02 -2.22127e+02 Constr. rmsd 3.01099e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20270999 vol min/aver 0.335! load imb.: force 11.1% pme mesh/force 1.147 Step Time 20271000 40542.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53018e+03 2.42137e+04 1.80797e+04 1.73852e+02 3.33588e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.52144e+04 -2.61368e+03 -2.57641e+05 6.35541e+02 -1.44071e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56794e+04 -8.83919e+04 6.85089e+05 2.98028e+02 -4.28783e+01 Constr. rmsd 3.14538e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20271999 vol min/aver 0.340! load imb.: force 13.3% pme mesh/force 1.098 Step Time 20272000 40544.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29336e+03 2.45055e+04 1.79210e+04 1.89000e+02 3.43435e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55607e+04 -2.80316e+03 -2.57909e+05 6.07021e+02 -1.44202e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61011e+04 -8.81005e+04 6.85240e+05 3.00285e+02 2.65547e+02 Constr. rmsd 3.11548e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20272999 vol min/aver 0.343! load imb.: force 7.0% pme mesh/force 1.115 Step Time 20273000 40546.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34461e+03 2.43161e+04 1.77880e+04 1.88572e+02 3.34721e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53094e+04 -2.41021e+03 -2.58125e+05 6.47788e+02 -1.44594e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49352e+04 -8.96583e+04 6.85168e+05 2.94045e+02 2.09968e+02 Constr. rmsd 2.90742e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20273999 vol min/aver 0.341! load imb.: force 10.4% pme mesh/force 1.109 Step Time 20274000 40548.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35439e+03 2.46760e+04 1.78392e+04 1.95568e+02 3.45080e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53626e+04 -2.32001e+03 -2.58549e+05 6.39210e+02 -1.44351e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52229e+04 -8.91282e+04 6.85378e+05 2.95585e+02 4.69323e+02 Constr. rmsd 2.95184e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20274999 vol min/aver 0.334! load imb.: force 9.6% pme mesh/force 1.153 Step Time 20275000 40550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48132e+03 2.43414e+04 1.79340e+04 1.72730e+02 3.32567e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55491e+04 -2.78527e+03 -2.57980e+05 6.39480e+02 -1.44321e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51881e+04 -8.91332e+04 6.85376e+05 2.95399e+02 5.72852e+01 Constr. rmsd 3.00846e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20275999 vol min/aver 0.322! load imb.: force 9.6% pme mesh/force 1.118 Step Time 20276000 40552.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39994e+03 2.40945e+04 1.80735e+04 1.44295e+02 3.48940e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53572e+04 -2.53993e+03 -2.58767e+05 6.64421e+02 -1.45084e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42859e+04 -9.07981e+04 6.85276e+05 2.90569e+02 -1.93680e+02 Constr. rmsd 2.92211e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20276999 vol min/aver 0.353! load imb.: force 9.8% pme mesh/force 1.124 Step Time 20277000 40554.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49792e+03 2.45919e+04 1.79102e+04 1.58728e+02 3.37225e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53293e+04 -2.13003e+03 -2.58345e+05 6.19000e+02 -1.43995e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54284e+04 -8.85671e+04 6.85355e+05 2.96685e+02 -3.03663e+02 Constr. rmsd 3.12070e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20277999 vol min/aver 0.348! load imb.: force 8.4% pme mesh/force 1.130 Step Time 20278000 40556.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60954e+03 2.41729e+04 1.78378e+04 2.17813e+02 3.43653e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55861e+04 -2.27763e+03 -2.58733e+05 6.14082e+02 -1.44535e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53386e+04 -8.91969e+04 6.85482e+05 2.96204e+02 -2.78992e+02 Constr. rmsd 3.05868e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20278999 vol min/aver 0.350! load imb.: force 8.5% pme mesh/force 1.129 Step Time 20279000 40558.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49188e+03 2.40982e+04 1.77789e+04 1.55363e+02 3.44388e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57523e+04 -2.35806e+03 -2.58976e+05 6.23461e+02 -1.44990e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59107e+04 -8.90795e+04 6.85405e+05 2.99266e+02 2.75726e+02 Constr. rmsd 3.19215e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20279999 vol min/aver 0.337! load imb.: force 11.2% pme mesh/force 1.136 Step Time 20280000 40560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56274e+03 2.43473e+04 1.80076e+04 1.82152e+02 3.45030e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54288e+04 -2.70434e+03 -2.57821e+05 6.26918e+02 -1.43919e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53558e+04 -8.85635e+04 6.85601e+05 2.96296e+02 -1.87917e+02 Constr. rmsd 3.12268e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20280999 vol min/aver 0.344! load imb.: force 11.4% pme mesh/force 1.125 Step Time 20281000 40562.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35856e+03 2.42647e+04 1.79635e+04 1.85455e+02 3.40525e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58159e+04 -3.10624e+03 -2.58000e+05 6.36821e+02 -1.44476e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54850e+04 -8.89906e+04 6.85601e+05 2.96988e+02 -3.25223e+02 Constr. rmsd 2.97520e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20281999 vol min/aver 0.319! load imb.: force 9.3% pme mesh/force 1.104 Step Time 20282000 40564.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52646e+03 2.43222e+04 1.81116e+04 1.86158e+02 3.54664e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57204e+04 -2.89859e+03 -2.57753e+05 6.08523e+02 -1.43629e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54293e+04 -8.82002e+04 6.85713e+05 2.96689e+02 2.62427e+02 Constr. rmsd 2.97358e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20282999 vol min/aver 0.332! load imb.: force 12.2% pme mesh/force 1.081 Step Time 20283000 40566.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56962e+03 2.44990e+04 1.79262e+04 2.05645e+02 3.45835e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58242e+04 -2.12734e+03 -2.59246e+05 6.02245e+02 -1.44288e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50141e+04 -8.92739e+04 6.85787e+05 2.94467e+02 3.47455e+02 Constr. rmsd 2.93446e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20283999 vol min/aver 0.328! load imb.: force 10.2% pme mesh/force 1.134 Step Time 20284000 40568.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44718e+03 2.43183e+04 1.80595e+04 1.74634e+02 3.59137e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58681e+04 -2.86487e+03 -2.58795e+05 6.23304e+02 -1.44577e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51481e+04 -8.94293e+04 6.85989e+05 2.95184e+02 4.90440e+02 Constr. rmsd 2.94582e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20284999 vol min/aver 0.340! load imb.: force 11.5% pme mesh/force 1.096 Step Time 20285000 40570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50120e+03 2.46738e+04 1.79191e+04 1.71786e+02 3.38566e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57006e+04 -2.72699e+03 -2.58040e+05 6.23753e+02 -1.43791e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52562e+04 -8.85353e+04 6.85961e+05 2.95763e+02 2.49383e+02 Constr. rmsd 2.97266e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20285999 vol min/aver 0.339! load imb.: force 14.4% pme mesh/force 1.062 Step Time 20286000 40572.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45958e+03 2.41297e+04 1.79955e+04 1.65937e+02 3.41299e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59041e+04 -2.84775e+03 -2.58334e+05 6.60575e+02 -1.44453e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50709e+04 -8.93821e+04 6.85928e+05 2.94771e+02 -3.24946e+01 Constr. rmsd 2.84578e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20286999 vol min/aver 0.339! load imb.: force 11.0% pme mesh/force 1.150 Step Time 20287000 40574.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61421e+03 2.39792e+04 1.79032e+04 1.70323e+02 3.46361e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59205e+04 -2.23211e+03 -2.59137e+05 6.08266e+02 -1.44710e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55231e+04 -8.91865e+04 6.86057e+05 2.97192e+02 1.74757e+02 Constr. rmsd 2.85685e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20287999 vol min/aver 0.328! load imb.: force 14.4% pme mesh/force 1.120 Step Time 20288000 40576.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51730e+03 2.43877e+04 1.80327e+04 1.97703e+02 3.33094e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56466e+04 -2.57216e+03 -2.58275e+05 6.07329e+02 -1.44127e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58977e+04 -8.82293e+04 6.85982e+05 2.99197e+02 -1.01515e+02 Constr. rmsd 3.08484e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20288999 vol min/aver 0.331! load imb.: force 10.3% pme mesh/force 1.124 Step Time 20289000 40578.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60306e+03 2.44843e+04 1.79689e+04 1.94029e+02 3.43696e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58630e+04 -2.48905e+03 -2.58343e+05 6.08706e+02 -1.43673e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48260e+04 -8.88471e+04 6.85997e+05 2.93460e+02 -6.46352e+02 Constr. rmsd 2.96965e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20289999 vol min/aver 0.333! load imb.: force 8.0% pme mesh/force 1.149 Step Time 20290000 40580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40403e+03 2.45001e+04 1.78804e+04 1.57842e+02 3.32701e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56857e+04 -1.75784e+03 -2.59288e+05 6.28872e+02 -1.44462e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54057e+04 -8.90565e+04 6.85962e+05 2.96563e+02 8.91525e+01 Constr. rmsd 3.04589e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20290999 vol min/aver 0.334! load imb.: force 9.1% pme mesh/force 1.118 Step Time 20291000 40582.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57068e+03 2.40759e+04 1.80465e+04 1.77041e+02 3.44719e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56406e+04 -2.20245e+03 -2.58853e+05 5.96725e+02 -1.44501e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60284e+04 -8.84729e+04 6.86071e+05 2.99896e+02 3.01047e+01 Constr. rmsd 3.05292e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20291999 vol min/aver 0.338! load imb.: force 12.8% pme mesh/force 1.078 Step Time 20292000 40584.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52262e+03 2.48298e+04 1.78695e+04 2.02092e+02 3.36728e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.51384e+04 -3.14954e+03 -2.57045e+05 6.46056e+02 -1.43619e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54960e+04 -8.81233e+04 6.86161e+05 2.97046e+02 -3.90921e+02 Constr. rmsd 3.01120e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20292999 vol min/aver 0.326! load imb.: force 11.8% pme mesh/force 1.097 Step Time 20293000 40586.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40693e+03 2.44281e+04 1.78911e+04 1.57831e+02 3.45711e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54176e+04 -2.23334e+03 -2.58184e+05 5.98264e+02 -1.44060e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57356e+04 -8.83247e+04 6.86014e+05 2.98329e+02 1.31190e+02 Constr. rmsd 3.13401e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20293999 vol min/aver 0.340! load imb.: force 11.8% pme mesh/force 1.111 Step Time 20294000 40588.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53372e+03 2.49470e+04 1.80444e+04 1.58280e+02 3.44989e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55352e+04 -2.43335e+03 -2.58596e+05 6.44879e+02 -1.43716e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.65098e+04 -8.72064e+04 6.86035e+05 3.02473e+02 7.67904e+01 Constr. rmsd 2.98775e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20294999 vol min/aver 0.334! load imb.: force 10.8% pme mesh/force 1.115 Step Time 20295000 40590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45181e+03 2.42014e+04 1.79285e+04 1.67232e+02 3.43612e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56174e+04 -2.62565e+03 -2.58146e+05 5.86900e+02 -1.44382e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59209e+04 -8.84614e+04 6.86101e+05 2.99321e+02 -3.05433e+02 Constr. rmsd 3.00523e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20295999 vol min/aver 0.355! load imb.: force 12.0% pme mesh/force 1.123 Step Time 20296000 40592.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63581e+03 2.46445e+04 1.78932e+04 2.06934e+02 3.30737e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.51695e+04 -2.44282e+03 -2.58094e+05 6.44144e+02 -1.44036e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51081e+04 -8.89276e+04 6.86171e+05 2.94970e+02 -8.24954e+01 Constr. rmsd 2.94260e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20296999 vol min/aver 0.334! load imb.: force 8.1% pme mesh/force 1.135 Step Time 20297000 40594.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53956e+03 2.44882e+04 1.78959e+04 1.79511e+02 3.53871e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54816e+04 -2.68556e+03 -2.58055e+05 6.17288e+02 -1.44000e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46668e+04 -8.93329e+04 6.86220e+05 2.92608e+02 -8.89500e+00 Constr. rmsd 2.95065e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20297999 vol min/aver 0.319! load imb.: force 9.9% pme mesh/force 1.089 Step Time 20298000 40596.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42780e+03 2.43191e+04 1.79287e+04 1.93721e+02 3.40615e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.51793e+04 -2.36776e+03 -2.58193e+05 6.00313e+02 -1.44506e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51126e+04 -8.93932e+04 6.86236e+05 2.94994e+02 -1.17772e+02 Constr. rmsd 3.05159e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20298999 vol min/aver 0.331! load imb.: force 12.3% pme mesh/force 1.112 Step Time 20299000 40598.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71148e+03 2.41350e+04 1.78035e+04 1.84072e+02 3.40603e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55221e+04 -1.99626e+03 -2.59290e+05 6.26866e+02 -1.44898e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49619e+04 -8.99356e+04 6.86309e+05 2.94188e+02 2.06886e+02 Constr. rmsd 2.99555e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20299999 vol min/aver 0.329! load imb.: force 10.9% pme mesh/force 1.135 Step Time 20300000 40600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26878e+03 2.40597e+04 1.77872e+04 1.71583e+02 3.38186e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56103e+04 -1.63870e+03 -2.59541e+05 6.33378e+02 -1.45267e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55251e+04 -8.97422e+04 6.86350e+05 2.97202e+02 4.02302e+02 Constr. rmsd 3.07117e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20300999 vol min/aver 0.343! load imb.: force 11.8% pme mesh/force 1.115 Step Time 20301000 40602.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59481e+03 2.43228e+04 1.78181e+04 1.50437e+02 3.45594e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55967e+04 -2.30554e+03 -2.58831e+05 6.16447e+02 -1.44581e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51371e+04 -8.94442e+04 6.86389e+05 2.95126e+02 5.79043e+01 Constr. rmsd 2.90081e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20301999 vol min/aver 0.348! load imb.: force 8.2% pme mesh/force 1.140 Step Time 20302000 40604.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.77067e+03 2.44932e+04 1.80233e+04 1.83362e+02 3.38604e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54047e+04 -1.94453e+03 -2.58408e+05 6.06458e+02 -1.43485e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52889e+04 -8.81963e+04 6.86605e+05 2.95938e+02 1.68488e+02 Constr. rmsd 3.02064e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20302999 vol min/aver 0.331! load imb.: force 8.9% pme mesh/force 1.110 Step Time 20303000 40606.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67125e+03 2.43211e+04 1.80132e+04 1.74430e+02 3.40692e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54992e+04 -1.96205e+03 -2.58642e+05 6.39582e+02 -1.43878e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53070e+04 -8.85709e+04 6.86455e+05 2.96035e+02 4.51474e+02 Constr. rmsd 2.99195e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20303999 vol min/aver 0.365! load imb.: force 10.3% pme mesh/force 1.083 Step Time 20304000 40608.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66199e+03 2.44777e+04 1.79873e+04 1.98023e+02 3.29955e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56043e+04 -2.44971e+03 -2.58300e+05 5.75312e+02 -1.43945e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51067e+04 -8.88383e+04 6.86405e+05 2.94963e+02 -7.08416e+01 Constr. rmsd 2.97024e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20304999 vol min/aver 0.337! load imb.: force 9.1% pme mesh/force 1.134 Step Time 20305000 40610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47770e+03 2.41418e+04 1.78287e+04 2.02260e+02 3.43297e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54909e+04 -2.79667e+03 -2.57617e+05 5.97814e+02 -1.44241e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54010e+04 -8.88400e+04 6.86451e+05 2.96538e+02 -1.56063e+02 Constr. rmsd 3.15399e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20305999 vol min/aver 0.336! load imb.: force 11.7% pme mesh/force 1.141 Step Time 20306000 40612.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62990e+03 2.44978e+04 1.79363e+04 1.94534e+02 3.46669e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54630e+04 -2.64526e+03 -2.57231e+05 6.39061e+02 -1.43049e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58293e+04 -8.72197e+04 6.86461e+05 2.98831e+02 -2.44600e+02 Constr. rmsd 2.87484e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20306999 vol min/aver 0.339! load imb.: force 12.1% pme mesh/force 1.112 Step Time 20307000 40614.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33653e+03 2.43058e+04 1.80181e+04 1.79773e+02 3.30661e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53525e+04 -3.04828e+03 -2.57345e+05 6.10974e+02 -1.44282e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59357e+04 -8.83468e+04 6.86446e+05 2.99400e+02 -7.81420e+02 Constr. rmsd 3.24927e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20307999 vol min/aver 0.350! load imb.: force 8.1% pme mesh/force 1.128 Step Time 20308000 40616.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57119e+03 2.45993e+04 1.76318e+04 2.52518e+02 3.42077e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53902e+04 -2.48086e+03 -2.58437e+05 5.88780e+02 -1.44464e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49797e+04 -8.94840e+04 6.86723e+05 2.94283e+02 2.11467e+02 Constr. rmsd 3.00048e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20308999 vol min/aver 0.370! load imb.: force 10.3% pme mesh/force 1.118 Step Time 20309000 40618.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46458e+03 2.40506e+04 1.78748e+04 1.97998e+02 3.48533e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55329e+04 -1.94589e+03 -2.59193e+05 6.24959e+02 -1.44908e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58861e+04 -8.90218e+04 6.86630e+05 2.99134e+02 -3.16892e+01 Constr. rmsd 3.05452e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20309999 vol min/aver 0.354! load imb.: force 10.1% pme mesh/force 1.074 Step Time 20310000 40620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37037e+03 2.45619e+04 1.78958e+04 1.68210e+02 3.38386e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54248e+04 -2.08416e+03 -2.58337e+05 6.03192e+02 -1.44013e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61690e+04 -8.78439e+04 6.86602e+05 3.00649e+02 4.05803e+01 Constr. rmsd 3.03996e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20310999 vol min/aver 0.354! load imb.: force 10.7% pme mesh/force 1.084 Step Time 20311000 40622.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46603e+03 2.44307e+04 1.78551e+04 1.59317e+02 3.51180e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56419e+04 -2.19460e+03 -2.58308e+05 6.28850e+02 -1.43809e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54844e+04 -8.83245e+04 6.86771e+05 2.96985e+02 5.23757e+02 Constr. rmsd 3.02755e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20311999 vol min/aver 0.354! load imb.: force 11.4% pme mesh/force 1.094 Step Time 20312000 40624.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59773e+03 2.43371e+04 1.80704e+04 1.61588e+02 3.38949e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54368e+04 -2.54032e+03 -2.57599e+05 6.19171e+02 -1.43527e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62519e+04 -8.72753e+04 6.86769e+05 3.01093e+02 8.27742e+01 Constr. rmsd 3.05934e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20312999 vol min/aver 0.347! load imb.: force 9.0% pme mesh/force 1.101 Step Time 20313000 40626.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49272e+03 2.41438e+04 1.79348e+04 2.18329e+02 3.45155e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56567e+04 -2.23090e+03 -2.58345e+05 6.20802e+02 -1.44057e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58493e+04 -8.82081e+04 6.86929e+05 2.98938e+02 1.81946e+02 Constr. rmsd 3.07133e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20313999 vol min/aver 0.354! load imb.: force 9.6% pme mesh/force 1.103 Step Time 20314000 40628.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52826e+03 2.44249e+04 1.78309e+04 1.80446e+02 3.48631e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55382e+04 -2.73765e+03 -2.58357e+05 5.59477e+02 -1.44546e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50556e+04 -8.94904e+04 6.86931e+05 2.94689e+02 -2.21526e+02 Constr. rmsd 2.99778e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20314999 vol min/aver 0.353! load imb.: force 10.5% pme mesh/force 1.129 Step Time 20315000 40630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31145e+03 2.43282e+04 1.77541e+04 2.18318e+02 3.43505e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56707e+04 -1.65771e+03 -2.60289e+05 5.90057e+02 -1.45638e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45377e+04 -9.11008e+04 6.87063e+05 2.91917e+02 2.71266e+02 Constr. rmsd 2.99005e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20315999 vol min/aver 0.336! load imb.: force 11.2% pme mesh/force 1.081 Step Time 20316000 40632.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41914e+03 2.42614e+04 1.80494e+04 1.96315e+02 3.54172e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56604e+04 -2.12143e+03 -2.59367e+05 5.88451e+02 -1.44772e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56116e+04 -8.91604e+04 6.87041e+05 2.97665e+02 3.15981e+02 Constr. rmsd 3.02297e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20316999 vol min/aver 0.343! load imb.: force 10.8% pme mesh/force 1.101 Step Time 20317000 40634.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35323e+03 2.42784e+04 1.78742e+04 1.85210e+02 3.47914e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54558e+04 -2.41995e+03 -2.59043e+05 5.76777e+02 -1.45260e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52723e+04 -8.99876e+04 6.87034e+05 2.95849e+02 4.91936e+01 Constr. rmsd 2.93876e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20317999 vol min/aver 0.321! load imb.: force 13.2% pme mesh/force 1.079 Step Time 20318000 40636.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48187e+03 2.42018e+04 1.79757e+04 1.84211e+02 3.33221e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53218e+04 -1.96878e+03 -2.58859e+05 6.89304e+02 -1.44640e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45598e+04 -9.00806e+04 6.87070e+05 2.92036e+02 6.17553e+00 Constr. rmsd 2.95672e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20318999 vol min/aver 0.322! load imb.: force 10.3% pme mesh/force 1.074 Step Time 20319000 40638.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44790e+03 2.36962e+04 1.79511e+04 2.01406e+02 3.47345e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55809e+04 -2.27568e+03 -2.59101e+05 6.12940e+02 -1.45413e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51662e+04 -9.02467e+04 6.87242e+05 2.95281e+02 4.06209e+02 Constr. rmsd 3.06977e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20319999 vol min/aver 0.349! load imb.: force 10.9% pme mesh/force 1.067 Step Time 20320000 40640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35230e+03 2.41012e+04 1.79520e+04 1.80306e+02 3.40381e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54722e+04 -1.99677e+03 -2.59550e+05 6.11275e+02 -1.45473e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49148e+04 -9.05584e+04 6.87165e+05 2.93935e+02 1.88499e+02 Constr. rmsd 2.84566e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20320999 vol min/aver 0.349! load imb.: force 9.9% pme mesh/force 1.063 Step Time 20321000 40642.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48592e+03 2.38587e+04 1.78010e+04 1.79958e+02 3.50099e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56373e+04 -2.68674e+03 -2.58921e+05 6.29348e+02 -1.45514e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51324e+04 -9.03821e+04 6.87109e+05 2.95100e+02 -2.23311e+02 Constr. rmsd 2.91574e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20321999 vol min/aver 0.335! load imb.: force 11.4% pme mesh/force 1.054 Step Time 20322000 40644.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49697e+03 2.42075e+04 1.78916e+04 1.82458e+02 3.50878e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57059e+04 -1.89254e+03 -2.59369e+05 6.10031e+02 -1.44659e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52336e+04 -8.94251e+04 6.87190e+05 2.95642e+02 3.89092e+02 Constr. rmsd 2.90080e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20322999 vol min/aver 0.343! load imb.: force 11.9% pme mesh/force 1.068 Step Time 20323000 40646.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55615e+03 2.43028e+04 1.79580e+04 2.02302e+02 3.46812e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56691e+04 -2.48860e+03 -2.58548e+05 6.36561e+02 -1.44244e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51939e+04 -8.90500e+04 6.87209e+05 2.95429e+02 -9.13824e+01 Constr. rmsd 3.11928e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20323999 vol min/aver 0.338! load imb.: force 8.9% pme mesh/force 1.053 Step Time 20324000 40648.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54507e+03 2.45539e+04 1.77155e+04 2.07879e+02 3.42119e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55121e+04 -2.41485e+03 -2.58193e+05 6.57704e+02 -1.43995e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51372e+04 -8.88574e+04 6.87076e+05 2.95126e+02 -4.54620e+02 Constr. rmsd 3.03391e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20324999 vol min/aver 0.345! load imb.: force 10.7% pme mesh/force 1.060 Step Time 20325000 40650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51201e+03 2.46967e+04 1.78058e+04 1.82648e+02 3.40596e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56785e+04 -1.83429e+03 -2.58980e+05 6.52010e+02 -1.43880e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60718e+04 -8.78086e+04 6.87213e+05 3.00129e+02 -2.12610e+02 Constr. rmsd 3.13607e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20325999 vol min/aver 0.338! load imb.: force 11.0% pme mesh/force 1.098 Step Time 20326000 40652.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53684e+03 2.39752e+04 1.78836e+04 2.04908e+02 3.40706e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58646e+04 -1.77291e+03 -2.58783e+05 6.32833e+02 -1.44051e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58341e+04 -8.82169e+04 6.87210e+05 2.98856e+02 3.68262e+01 Constr. rmsd 3.02440e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20326999 vol min/aver 0.323! load imb.: force 10.8% pme mesh/force 1.066 Step Time 20327000 40654.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46334e+03 2.42281e+04 1.81429e+04 1.56636e+02 3.50288e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57394e+04 -2.12632e+03 -2.58923e+05 6.00939e+02 -1.44215e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49942e+04 -8.92205e+04 6.87337e+05 2.94361e+02 1.39825e+02 Constr. rmsd 2.99834e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20327999 vol min/aver 0.332! load imb.: force 9.8% pme mesh/force 1.056 Step Time 20328000 40656.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46203e+03 2.44097e+04 1.79058e+04 1.56675e+02 3.48967e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57949e+04 -2.37278e+03 -2.58100e+05 6.06788e+02 -1.43647e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59593e+04 -8.76877e+04 6.87386e+05 2.99526e+02 -2.23056e+02 Constr. rmsd 3.09649e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20328999 vol min/aver 0.337! load imb.: force 9.8% pme mesh/force 1.071 Step Time 20329000 40658.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58655e+03 2.45581e+04 1.78539e+04 2.03760e+02 3.34554e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54582e+04 -2.17892e+03 -2.58959e+05 5.88346e+02 -1.44544e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51144e+04 -8.94296e+04 6.87400e+05 2.95004e+02 -1.35114e+02 Constr. rmsd 3.04964e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20329999 vol min/aver 0.361! load imb.: force 10.1% pme mesh/force 1.083 Step Time 20330000 40660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50073e+03 2.44000e+04 1.79040e+04 2.24008e+02 3.40687e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55977e+04 -2.47309e+03 -2.58751e+05 5.96601e+02 -1.44595e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50409e+04 -8.95537e+04 6.87269e+05 2.94611e+02 -7.92852e+01 Constr. rmsd 2.92923e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20330999 vol min/aver 0.341! load imb.: force 12.0% pme mesh/force 1.077 Step Time 20331000 40662.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53675e+03 2.43560e+04 1.80289e+04 2.24759e+02 3.43024e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58353e+04 -2.36076e+03 -2.58444e+05 6.21017e+02 -1.43772e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53492e+04 -8.84225e+04 6.87462e+05 2.96261e+02 -4.96382e+02 Constr. rmsd 2.90376e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20331999 vol min/aver 0.337! load imb.: force 11.4% pme mesh/force 1.080 Step Time 20332000 40664.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27416e+03 2.42066e+04 1.80429e+04 2.00521e+02 3.53212e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54158e+04 -2.31599e+03 -2.58733e+05 6.45238e+02 -1.44732e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52226e+04 -8.95090e+04 6.87549e+05 2.95583e+02 2.17723e+02 Constr. rmsd 2.93019e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20332999 vol min/aver 0.347! load imb.: force 12.0% pme mesh/force 1.072 Step Time 20333000 40666.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38367e+03 2.48400e+04 1.77608e+04 1.60808e+02 3.34351e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55557e+04 -2.31672e+03 -2.58765e+05 6.01401e+02 -1.44436e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56979e+04 -8.87379e+04 6.87701e+05 2.98127e+02 -3.27616e+01 Constr. rmsd 3.13360e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20333999 vol min/aver 0.350! load imb.: force 9.9% pme mesh/force 1.073 Step Time 20334000 40668.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49319e+03 2.44941e+04 1.77120e+04 1.68096e+02 3.42053e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54483e+04 -3.11243e+03 -2.57647e+05 6.00083e+02 -1.44423e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55497e+04 -8.88735e+04 6.87729e+05 2.97334e+02 -1.78559e+02 Constr. rmsd 3.04369e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20334999 vol min/aver 0.334! load imb.: force 9.6% pme mesh/force 1.064 Step Time 20335000 40670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60335e+03 2.41375e+04 1.78732e+04 1.76824e+02 3.41191e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55590e+04 -2.16795e+03 -2.58775e+05 6.24771e+02 -1.44556e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53184e+04 -8.92376e+04 6.87798e+05 2.96096e+02 -6.03012e+01 Constr. rmsd 2.90243e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20335999 vol min/aver 0.352! load imb.: force 9.7% pme mesh/force 1.090 Step Time 20336000 40672.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38998e+03 2.42536e+04 1.78228e+04 1.74672e+02 3.39003e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57662e+04 -2.09880e+03 -2.59456e+05 5.77762e+02 -1.45180e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51507e+04 -9.00293e+04 6.87734e+05 2.95198e+02 -4.09782e+00 Constr. rmsd 2.91256e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20336999 vol min/aver 0.331! load imb.: force 10.1% pme mesh/force 1.086 Step Time 20337000 40674.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34316e+03 2.42626e+04 1.78238e+04 1.70645e+02 3.50152e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58693e+04 -2.71175e+03 -2.58089e+05 5.81717e+02 -1.44248e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51265e+04 -8.91214e+04 6.87727e+05 2.95069e+02 -1.66850e+02 Constr. rmsd 3.01016e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20337999 vol min/aver 0.339! load imb.: force 9.6% pme mesh/force 1.121 Step Time 20338000 40676.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41247e+03 2.41661e+04 1.78565e+04 1.79508e+02 3.43190e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56833e+04 -2.46810e+03 -2.58580e+05 6.50314e+02 -1.44668e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53067e+04 -8.93616e+04 6.87769e+05 2.96033e+02 1.57798e+02 Constr. rmsd 2.99143e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20338999 vol min/aver 0.348! load imb.: force 10.9% pme mesh/force 1.125 Step Time 20339000 40678.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50005e+03 2.44190e+04 1.79751e+04 1.68564e+02 3.34977e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55455e+04 -2.77428e+03 -2.57916e+05 5.91456e+02 -1.44141e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57087e+04 -8.84319e+04 6.87755e+05 2.98185e+02 -7.43494e+02 Constr. rmsd 3.11606e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20339999 vol min/aver 0.344! load imb.: force 11.2% pme mesh/force 1.106 Step Time 20340000 40680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59825e+03 2.45328e+04 1.79323e+04 2.07529e+02 3.42586e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58387e+04 -2.32506e+03 -2.58790e+05 6.11998e+02 -1.43968e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55278e+04 -8.84404e+04 6.87923e+05 2.97216e+02 -6.91197e+01 Constr. rmsd 3.05399e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20340999 vol min/aver 0.336! load imb.: force 10.5% pme mesh/force 1.063 Step Time 20341000 40682.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41383e+03 2.40680e+04 1.79253e+04 1.54060e+02 3.41456e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57132e+04 -1.91745e+03 -2.58414e+05 6.17729e+02 -1.44024e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50465e+04 -8.89780e+04 6.87870e+05 2.94640e+02 2.49017e+02 Constr. rmsd 2.95161e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20341999 vol min/aver 0.338! load imb.: force 11.3% pme mesh/force 1.090 Step Time 20342000 40684.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45760e+03 2.38350e+04 1.78148e+04 1.85647e+02 3.42837e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58219e+04 -2.21828e+03 -2.58911e+05 6.00753e+02 -1.44985e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48944e+04 -9.00905e+04 6.87949e+05 2.93826e+02 -1.07730e+02 Constr. rmsd 3.07505e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20342999 vol min/aver 0.338! load imb.: force 10.2% pme mesh/force 1.083 Step Time 20343000 40686.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40862e+03 2.41115e+04 1.78951e+04 1.53047e+02 3.33307e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57160e+04 -2.32922e+03 -2.58981e+05 6.13679e+02 -1.45079e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60979e+04 -8.89810e+04 6.88014e+05 3.00268e+02 -2.48509e+02 Constr. rmsd 3.05189e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20343999 vol min/aver 0.349! load imb.: force 10.5% pme mesh/force 1.105 Step Time 20344000 40688.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35771e+03 2.42080e+04 1.77642e+04 1.96234e+02 3.41574e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56179e+04 -2.05420e+03 -2.59277e+05 6.28586e+02 -1.45143e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50477e+04 -9.00948e+04 6.88020e+05 2.94647e+02 -1.27438e+02 Constr. rmsd 3.03715e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20344999 vol min/aver 0.334! load imb.: force 11.2% pme mesh/force 1.108 Step Time 20345000 40690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23134e+03 2.44112e+04 1.81235e+04 2.37433e+02 3.38362e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55599e+04 -2.75065e+03 -2.58843e+05 6.49719e+02 -1.44997e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46013e+04 -9.03953e+04 6.88050e+05 2.92257e+02 -4.90016e+01 Constr. rmsd 2.85353e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20345999 vol min/aver 0.325! load imb.: force 9.8% pme mesh/force 1.091 Step Time 20346000 40692.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50305e+03 2.43915e+04 1.80311e+04 1.65253e+02 3.37838e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58110e+04 -2.57848e+03 -2.58446e+05 6.28835e+02 -1.44115e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50204e+04 -8.90947e+04 6.88210e+05 2.94501e+02 -1.22701e+02 Constr. rmsd 3.04516e-06 DD step 20346999 vol min/aver 0.336 load imb.: force 11.1% pme mesh/force 1.099 Step Time 20347000 40694.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36693e+03 2.42471e+04 1.79606e+04 1.49002e+02 3.42439e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57256e+04 -2.40653e+03 -2.59112e+05 6.22195e+02 -1.45023e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51756e+04 -8.98476e+04 6.88268e+05 2.95331e+02 1.83555e+02 Constr. rmsd 3.03537e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20347999 vol min/aver 0.345! load imb.: force 11.7% pme mesh/force 1.059 Step Time 20348000 40696.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35356e+03 2.39614e+04 1.79023e+04 1.69531e+02 3.52186e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56366e+04 -1.93559e+03 -2.59984e+05 6.31642e+02 -1.45743e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52662e+04 -9.04763e+04 6.88307e+05 2.95816e+02 1.34265e+02 Constr. rmsd 3.06892e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20348999 vol min/aver 0.341! load imb.: force 14.6% pme mesh/force 1.100 Step Time 20349000 40698.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37029e+03 2.40983e+04 1.80016e+04 1.80695e+02 3.47967e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58334e+04 -1.98725e+03 -2.59277e+05 6.41997e+02 -1.44659e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48404e+04 -8.98182e+04 6.88369e+05 2.93538e+02 2.18612e+02 Constr. rmsd 2.90223e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20349999 vol min/aver 0.338! load imb.: force 11.0% pme mesh/force 1.089 Step Time 20350000 40700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44421e+03 2.42590e+04 1.77698e+04 1.83524e+02 3.36762e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55506e+04 -2.11507e+03 -2.58951e+05 6.55482e+02 -1.44836e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46015e+04 -9.02344e+04 6.88399e+05 2.92258e+02 1.61953e+02 Constr. rmsd 3.04060e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20350999 vol min/aver 0.341! load imb.: force 11.8% pme mesh/force 1.076 Step Time 20351000 40702.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49774e+03 2.39015e+04 1.77518e+04 1.63211e+02 3.39557e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58032e+04 -1.39510e+03 -2.60396e+05 6.04641e+02 -1.45674e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47329e+04 -9.09408e+04 6.88416e+05 2.92962e+02 2.62898e+02 Constr. rmsd 2.92048e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20351999 vol min/aver 0.334! load imb.: force 13.0% pme mesh/force 1.064 Step Time 20352000 40704.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40379e+03 2.44541e+04 1.78043e+04 1.76613e+02 3.40773e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58495e+04 -1.89774e+03 -2.59337e+05 6.60331e+02 -1.44478e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52358e+04 -8.92423e+04 6.88401e+05 2.95654e+02 3.19095e+02 Constr. rmsd 3.04926e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20352999 vol min/aver 0.338! load imb.: force 16.2% pme mesh/force 1.058 Step Time 20353000 40706.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36878e+03 2.42151e+04 1.77523e+04 1.55632e+02 3.38868e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58254e+04 -2.37386e+03 -2.58624e+05 6.34150e+02 -1.44658e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52920e+04 -8.93658e+04 6.88341e+05 2.95955e+02 1.48182e+01 Constr. rmsd 3.12281e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20353999 vol min/aver 0.363! load imb.: force 11.7% pme mesh/force 1.145 Step Time 20354000 40708.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30211e+03 2.41992e+04 1.79715e+04 1.49085e+02 3.37396e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58338e+04 -2.48823e+03 -2.58482e+05 6.46107e+02 -1.44495e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53866e+04 -8.91083e+04 6.88319e+05 2.96461e+02 2.39192e+02 Constr. rmsd 3.08135e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20354999 vol min/aver 0.355! load imb.: force 12.5% pme mesh/force 1.111 Step Time 20355000 40710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47161e+03 2.43979e+04 1.78911e+04 1.60983e+02 3.42033e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59634e+04 -2.06303e+03 -2.58970e+05 6.32896e+02 -1.44094e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55132e+04 -8.85812e+04 6.88335e+05 2.97138e+02 2.85796e+02 Constr. rmsd 3.08245e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20355999 vol min/aver 0.348! load imb.: force 12.5% pme mesh/force 1.104 Step Time 20356000 40712.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44428e+03 2.41277e+04 1.78032e+04 2.20074e+02 3.45758e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58948e+04 -2.14346e+03 -2.58881e+05 6.13406e+02 -1.44464e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52412e+04 -8.92226e+04 6.88548e+05 2.95683e+02 1.06372e+02 Constr. rmsd 3.02973e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20356999 vol min/aver 0.357! load imb.: force 11.7% pme mesh/force 1.092 Step Time 20357000 40714.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49188e+03 2.43137e+04 1.80368e+04 2.15133e+02 3.45090e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55808e+04 -2.17010e+03 -2.58882e+05 6.25521e+02 -1.44338e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56068e+04 -8.87309e+04 6.88608e+05 2.97639e+02 2.15481e+02 Constr. rmsd 3.07708e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20357999 vol min/aver 0.330! load imb.: force 9.0% pme mesh/force 1.096 Step Time 20358000 40716.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37479e+03 2.41494e+04 1.79146e+04 1.93459e+02 3.37297e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58819e+04 -2.52304e+03 -2.58185e+05 6.03051e+02 -1.44218e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48774e+04 -8.93403e+04 6.88572e+05 2.93736e+02 -2.61986e+02 Constr. rmsd 2.97436e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20358999 vol min/aver 0.335! load imb.: force 11.4% pme mesh/force 1.108 Step Time 20359000 40718.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51716e+03 2.45297e+04 1.78760e+04 2.06959e+02 3.33999e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55205e+04 -2.64128e+03 -2.58357e+05 6.06620e+02 -1.44402e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57668e+04 -8.86349e+04 6.88703e+05 2.98496e+02 -3.59992e+02 Constr. rmsd 2.91340e-06 DD step 20359999 vol min/aver 0.357 load imb.: force 10.4% pme mesh/force 1.122 Step Time 20360000 40720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59651e+03 2.41325e+04 1.78932e+04 2.19484e+02 3.46757e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58756e+04 -1.90672e+03 -2.58701e+05 6.19702e+02 -1.43803e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55348e+04 -8.82681e+04 6.88670e+05 2.97254e+02 8.96629e+01 Constr. rmsd 3.13175e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20360999 vol min/aver 0.341! load imb.: force 9.9% pme mesh/force 1.111 Step Time 20361000 40722.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46878e+03 2.43604e+04 1.77904e+04 1.58546e+02 3.48445e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61761e+04 -2.67019e+03 -2.58852e+05 6.02831e+02 -1.44481e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56838e+04 -8.87974e+04 6.88867e+05 2.98051e+02 3.21075e+02 Constr. rmsd 3.06182e-06 DD step 20361999 vol min/aver 0.343 load imb.: force 9.7% pme mesh/force 1.108 Step Time 20362000 40724.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47132e+03 2.43771e+04 1.78186e+04 1.67111e+02 3.43182e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56502e+04 -2.08921e+03 -2.58931e+05 6.40373e+02 -1.44463e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53146e+04 -8.91488e+04 6.88724e+05 2.96075e+02 3.00452e+02 Constr. rmsd 3.01718e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20362999 vol min/aver 0.346! load imb.: force 10.3% pme mesh/force 1.083 Step Time 20363000 40726.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51355e+03 2.41244e+04 1.78506e+04 2.24111e+02 3.33817e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58057e+04 -2.40396e+03 -2.58708e+05 5.93324e+02 -1.44662e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53452e+04 -8.93164e+04 6.88760e+05 2.96239e+02 -5.60174e+02 Constr. rmsd 2.95646e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20363999 vol min/aver 0.351! load imb.: force 7.7% pme mesh/force 1.099 Step Time 20364000 40728.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55245e+03 2.39435e+04 1.77879e+04 1.44568e+02 3.42073e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60320e+04 -2.36835e+03 -2.59124e+05 6.18805e+02 -1.44993e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49951e+04 -8.99978e+04 6.88830e+05 2.94365e+02 -3.05793e+02 Constr. rmsd 3.10699e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20364999 vol min/aver 0.347! load imb.: force 10.5% pme mesh/force 1.050 Step Time 20365000 40730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33291e+03 2.43351e+04 1.77464e+04 1.57833e+02 3.45162e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61544e+04 -2.78683e+03 -2.59193e+05 6.50392e+02 -1.45152e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55890e+04 -8.95625e+04 6.88913e+05 2.97544e+02 1.31424e+02 Constr. rmsd 3.10329e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20365999 vol min/aver 0.341! load imb.: force 12.5% pme mesh/force 1.075 Step Time 20366000 40732.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49442e+03 2.41028e+04 1.81103e+04 1.94514e+02 3.46866e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57559e+04 -3.50157e+03 -2.57452e+05 6.02716e+02 -1.44224e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51594e+04 -8.90646e+04 6.88982e+05 2.95245e+02 -4.13058e+02 Constr. rmsd 3.00624e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20366999 vol min/aver 0.351! load imb.: force 11.0% pme mesh/force 1.041 Step Time 20367000 40734.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49733e+03 2.41715e+04 1.77581e+04 2.00025e+02 3.36647e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59838e+04 -2.35820e+03 -2.59058e+05 6.45920e+02 -1.44793e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56352e+04 -8.91582e+04 6.89051e+05 2.97791e+02 -4.15948e+02 Constr. rmsd 3.10547e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20367999 vol min/aver 0.360! load imb.: force 10.0% pme mesh/force 1.081 Step Time 20368000 40736.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54187e+03 2.44160e+04 1.79945e+04 1.90453e+02 3.52717e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58864e+04 -2.20849e+03 -2.59205e+05 6.50965e+02 -1.44206e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59849e+04 -8.82211e+04 6.89160e+05 2.99664e+02 7.18370e+02 Constr. rmsd 3.04323e-06 DD step 20368999 vol min/aver 0.352 load imb.: force 9.8% pme mesh/force 1.071 Step Time 20369000 40738.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43861e+03 2.43497e+04 1.77021e+04 1.96868e+02 3.37600e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58839e+04 -2.12772e+03 -2.59756e+05 5.98549e+02 -1.45338e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55296e+04 -8.98083e+04 6.89152e+05 2.97226e+02 -4.51110e+02 Constr. rmsd 3.01708e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20369999 vol min/aver 0.357! load imb.: force 12.0% pme mesh/force 1.062 Step Time 20370000 40740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42688e+03 2.47006e+04 1.78602e+04 1.99278e+02 3.47044e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58650e+04 -2.83329e+03 -2.58626e+05 6.05404e+02 -1.44332e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52754e+04 -8.90565e+04 6.89242e+05 2.95866e+02 -3.45658e+02 Constr. rmsd 3.09130e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20370999 vol min/aver 0.349! load imb.: force 11.1% pme mesh/force 1.119 Step Time 20371000 40742.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64871e+03 2.43769e+04 1.79536e+04 2.03463e+02 3.49855e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62009e+04 -2.21889e+03 -2.59574e+05 6.06142e+02 -1.44304e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53245e+04 -8.89797e+04 6.89351e+05 2.96129e+02 -1.85078e+02 Constr. rmsd 3.01748e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20371999 vol min/aver 0.341! load imb.: force 11.7% pme mesh/force 1.071 Step Time 20372000 40744.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61341e+03 2.47188e+04 1.78574e+04 1.71306e+02 3.43148e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59273e+04 -2.29016e+03 -2.59337e+05 5.92910e+02 -1.44315e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54738e+04 -8.88411e+04 6.89306e+05 2.96928e+02 1.89841e+02 Constr. rmsd 3.15247e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20372999 vol min/aver 0.332! load imb.: force 11.8% pme mesh/force 1.077 Step Time 20373000 40746.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72726e+03 2.43149e+04 1.79869e+04 2.14372e+02 3.49404e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61454e+04 -2.21936e+03 -2.58913e+05 6.17565e+02 -1.43632e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54935e+04 -8.81384e+04 6.89354e+05 2.97033e+02 -9.13317e+01 Constr. rmsd 3.00153e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20373999 vol min/aver 0.339! load imb.: force 15.6% pme mesh/force 1.088 Step Time 20374000 40748.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53697e+03 2.39343e+04 1.80083e+04 2.19531e+02 3.39460e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59834e+04 -2.16125e+03 -2.59449e+05 6.46948e+02 -1.44886e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50076e+04 -8.98788e+04 6.89097e+05 2.94432e+02 -1.27410e+02 Constr. rmsd 2.96827e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20374999 vol min/aver 0.326! load imb.: force 10.6% pme mesh/force 1.105 Step Time 20375000 40750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56264e+03 2.43263e+04 1.78142e+04 1.64536e+02 3.44065e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59059e+04 -2.17846e+03 -2.58548e+05 6.64428e+02 -1.43848e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56136e+04 -8.82342e+04 6.89084e+05 2.97676e+02 -3.07820e+02 Constr. rmsd 2.92705e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20375999 vol min/aver 0.334! load imb.: force 9.3% pme mesh/force 1.067 Step Time 20376000 40752.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44035e+03 2.41965e+04 1.78710e+04 1.99926e+02 3.56217e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58782e+04 -1.75311e+03 -2.59360e+05 6.48779e+02 -1.44317e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50047e+04 -8.93119e+04 6.89212e+05 2.94417e+02 3.26736e+02 Constr. rmsd 2.93624e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20376999 vol min/aver 0.343! load imb.: force 8.1% pme mesh/force 1.110 Step Time 20377000 40754.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51876e+03 2.42587e+04 1.80338e+04 2.15884e+02 3.37512e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57884e+04 -2.85747e+03 -2.58195e+05 6.10764e+02 -1.44251e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55245e+04 -8.87270e+04 6.89292e+05 2.97199e+02 1.29652e+02 Constr. rmsd 2.93345e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20377999 vol min/aver 0.344! load imb.: force 11.3% pme mesh/force 1.072 Step Time 20378000 40756.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50392e+03 2.44121e+04 1.79521e+04 1.92221e+02 3.44698e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60660e+04 -2.67398e+03 -2.58837e+05 6.47282e+02 -1.44290e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50135e+04 -8.92769e+04 6.89453e+05 2.94464e+02 -2.83468e+02 Constr. rmsd 3.08208e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20378999 vol min/aver 0.328! load imb.: force 11.0% pme mesh/force 1.104 Step Time 20379000 40758.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48406e+03 2.44608e+04 1.78037e+04 2.07178e+02 3.38453e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59536e+04 -1.77982e+03 -2.59471e+05 5.88519e+02 -1.44368e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56830e+04 -8.86854e+04 6.89488e+05 2.98047e+02 1.14431e+02 Constr. rmsd 2.95103e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20379999 vol min/aver 0.352! load imb.: force 9.8% pme mesh/force 1.068 Step Time 20380000 40760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40218e+03 2.41273e+04 1.76323e+04 1.40589e+02 3.45612e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61187e+04 -1.70455e+03 -2.59018e+05 6.30859e+02 -1.44214e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49670e+04 -8.92472e+04 6.89470e+05 2.94215e+02 1.46103e+02 Constr. rmsd 3.13133e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20380999 vol min/aver 0.344! load imb.: force 11.0% pme mesh/force 1.073 Step Time 20381000 40762.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44269e+03 2.43935e+04 1.78485e+04 2.10684e+02 3.37924e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59578e+04 -2.39132e+03 -2.59288e+05 6.05705e+02 -1.44842e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45584e+04 -9.02832e+04 6.89598e+05 2.92028e+02 2.12154e+02 Constr. rmsd 2.92323e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20381999 vol min/aver 0.350! load imb.: force 9.2% pme mesh/force 1.148 Step Time 20382000 40764.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52469e+03 2.45215e+04 1.79638e+04 1.67936e+02 3.44661e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61149e+04 -2.27733e+03 -2.58792e+05 5.94130e+02 -1.43736e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57509e+04 -8.79847e+04 6.89507e+05 2.98411e+02 5.61938e+01 Constr. rmsd 3.03099e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20382999 vol min/aver 0.334! load imb.: force 10.4% pme mesh/force 1.094 Step Time 20383000 40766.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51577e+03 2.45834e+04 1.79656e+04 1.88423e+02 3.46962e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60178e+04 -2.73375e+03 -2.58628e+05 6.17910e+02 -1.44003e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51608e+04 -8.88420e+04 6.89704e+05 2.95253e+02 -3.53880e+02 Constr. rmsd 2.84782e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20383999 vol min/aver 0.349! load imb.: force 8.2% pme mesh/force 1.152 Step Time 20384000 40768.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67069e+03 2.41596e+04 1.79031e+04 1.89393e+02 3.34276e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60746e+04 -2.27643e+03 -2.58550e+05 6.17568e+02 -1.43869e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56932e+04 -8.81756e+04 6.89533e+05 2.98102e+02 -1.45962e+02 Constr. rmsd 3.06635e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20384999 vol min/aver 0.351! load imb.: force 11.7% pme mesh/force 1.123 Step Time 20385000 40770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50623e+03 2.40724e+04 1.79296e+04 1.94449e+02 3.49115e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58610e+04 -2.53650e+03 -2.58432e+05 6.63479e+02 -1.44250e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55068e+04 -8.87436e+04 6.89637e+05 2.97104e+02 1.15187e+02 Constr. rmsd 3.04871e-06 DD step 20385999 vol min/aver 0.337 load imb.: force 10.9% pme mesh/force 1.110 Step Time 20386000 40772.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57977e+03 2.41511e+04 1.76987e+04 1.61709e+02 3.42758e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61486e+04 -2.67833e+03 -2.58765e+05 6.23275e+02 -1.44653e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50554e+04 -8.95973e+04 6.89600e+05 2.94688e+02 -1.28025e+01 Constr. rmsd 3.00528e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20386999 vol min/aver 0.352! load imb.: force 8.8% pme mesh/force 1.129 Step Time 20387000 40774.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47834e+03 2.42605e+04 1.78855e+04 1.64717e+02 3.39209e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61022e+04 -1.70521e+03 -2.60193e+05 6.23610e+02 -1.44991e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51014e+04 -8.98894e+04 6.89718e+05 2.94934e+02 -3.12531e+01 Constr. rmsd 2.90254e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20387999 vol min/aver 0.339! load imb.: force 14.5% pme mesh/force 1.082 Step Time 20388000 40776.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44256e+03 2.39764e+04 1.77458e+04 2.20205e+02 3.42971e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61183e+04 -1.97255e+03 -2.60238e+05 5.96687e+02 -1.45681e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46923e+04 -9.09886e+04 6.89834e+05 2.92744e+02 8.11370e+01 Constr. rmsd 2.95028e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20388999 vol min/aver 0.346! load imb.: force 9.9% pme mesh/force 1.109 Step Time 20389000 40778.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49903e+03 2.46010e+04 1.78861e+04 1.78506e+02 3.38660e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58615e+04 -2.36110e+03 -2.59420e+05 6.18733e+02 -1.44749e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43819e+04 -9.03673e+04 6.89906e+05 2.91083e+02 -4.59908e+02 Constr. rmsd 3.05218e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20389999 vol min/aver 0.333! load imb.: force 12.7% pme mesh/force 1.097 Step Time 20390000 40780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48317e+03 2.43187e+04 1.78723e+04 1.63495e+02 3.38030e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59421e+04 -2.45284e+03 -2.59131e+05 6.37833e+02 -1.44786e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54083e+04 -8.93780e+04 6.89914e+05 2.96577e+02 -1.51576e+02 Constr. rmsd 3.07244e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20390999 vol min/aver 0.350! load imb.: force 9.6% pme mesh/force 1.073 Step Time 20391000 40782.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40308e+03 2.43018e+04 1.80792e+04 2.02090e+02 3.52742e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59548e+04 -1.59969e+03 -2.59942e+05 6.04901e+02 -1.44468e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52839e+04 -8.91843e+04 6.89889e+05 2.95911e+02 1.31017e+02 Constr. rmsd 3.05064e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20391999 vol min/aver 0.339! load imb.: force 10.6% pme mesh/force 1.104 Step Time 20392000 40784.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57763e+03 2.47246e+04 1.79286e+04 1.62631e+02 3.38454e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58660e+04 -2.12812e+03 -2.58985e+05 6.08313e+02 -1.43861e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51320e+04 -8.87285e+04 6.89921e+05 2.95098e+02 -2.42801e+02 Constr. rmsd 2.94338e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20392999 vol min/aver 0.339! load imb.: force 12.6% pme mesh/force 1.074 Step Time 20393000 40786.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50327e+03 2.42525e+04 1.79682e+04 1.90278e+02 3.38682e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59333e+04 -2.17479e+03 -2.59335e+05 6.09709e+02 -1.44665e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47065e+04 -8.99588e+04 6.90040e+05 2.92821e+02 -1.30027e+02 Constr. rmsd 2.90647e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20393999 vol min/aver 0.331! load imb.: force 12.6% pme mesh/force 1.063 Step Time 20394000 40788.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51910e+03 2.41506e+04 1.79058e+04 1.86703e+02 3.42192e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58739e+04 -2.53362e+03 -2.59290e+05 6.28160e+02 -1.45137e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52260e+04 -8.99115e+04 6.90040e+05 2.95601e+02 1.34452e+02 Constr. rmsd 2.97101e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20394999 vol min/aver 0.342! load imb.: force 11.2% pme mesh/force 1.037 Step Time 20395000 40790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63878e+03 2.45253e+04 1.78179e+04 1.71166e+02 3.42041e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59438e+04 -2.29683e+03 -2.59409e+05 6.07004e+02 -1.44582e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58820e+04 -8.87000e+04 6.90145e+05 2.99112e+02 4.28419e+02 Constr. rmsd 3.01318e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20395999 vol min/aver 0.332! load imb.: force 10.6% pme mesh/force 1.065 Step Time 20396000 40792.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31022e+03 2.44733e+04 1.78979e+04 1.85491e+02 3.44416e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59514e+04 -1.86300e+03 -2.59687e+05 5.93318e+02 -1.44694e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57060e+04 -8.89882e+04 6.90052e+05 2.98171e+02 9.00776e+01 Constr. rmsd 2.93510e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20396999 vol min/aver 0.341! load imb.: force 10.1% pme mesh/force 1.088 Step Time 20397000 40794.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59566e+03 2.44828e+04 1.80652e+04 1.55048e+02 3.53341e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56914e+04 -2.49550e+03 -2.58777e+05 6.37236e+02 -1.44112e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57269e+04 -8.83849e+04 6.90141e+05 2.98283e+02 1.91344e+02 Constr. rmsd 3.11431e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20397999 vol min/aver 0.346! load imb.: force 11.2% pme mesh/force 1.088 Step Time 20398000 40796.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56144e+03 2.42025e+04 1.78363e+04 1.99649e+02 3.46690e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59534e+04 -2.34811e+03 -2.59211e+05 6.21797e+02 -1.44717e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46920e+04 -9.00246e+04 6.90259e+05 2.92743e+02 7.05593e+02 Constr. rmsd 2.94538e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20398999 vol min/aver 0.335! load imb.: force 11.4% pme mesh/force 1.056 Step Time 20399000 40798.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52327e+03 2.40919e+04 1.80209e+04 1.84141e+02 3.34096e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55766e+04 -3.22146e+03 -2.58306e+05 6.11716e+02 -1.45178e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51514e+04 -9.00271e+04 6.90310e+05 2.95202e+02 -4.20044e+02 Constr. rmsd 3.02532e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20399999 vol min/aver 0.353! load imb.: force 12.6% pme mesh/force 1.046 Step Time 20400000 40800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36196e+03 2.45047e+04 1.79889e+04 2.08734e+02 3.38960e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57684e+04 -1.64161e+03 -2.59594e+05 6.00183e+02 -1.44413e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51076e+04 -8.93059e+04 6.90345e+05 2.94967e+02 2.29067e+02 Constr. rmsd 3.05599e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20400999 vol min/aver 0.342! load imb.: force 10.4% pme mesh/force 1.083 Step Time 20401000 40802.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62458e+03 2.42235e+04 1.79090e+04 1.57082e+02 3.36125e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57464e+04 -2.46763e+03 -2.58623e+05 6.30384e+02 -1.44439e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54171e+04 -8.90219e+04 6.90240e+05 2.96624e+02 -1.33407e+02 Constr. rmsd 3.03955e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20401999 vol min/aver 0.337! load imb.: force 12.3% pme mesh/force 1.089 Step Time 20402000 40804.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55341e+03 2.40498e+04 1.79486e+04 2.34388e+02 3.50431e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58670e+04 -2.43811e+03 -2.58995e+05 6.18695e+02 -1.44657e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49090e+04 -8.97477e+04 6.90426e+05 2.93904e+02 4.28039e+01 Constr. rmsd 2.85270e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20402999 vol min/aver 0.336! load imb.: force 10.1% pme mesh/force 1.112 Step Time 20403000 40806.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39127e+03 2.45233e+04 1.81723e+04 1.70285e+02 3.44566e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56722e+04 -2.70119e+03 -2.58363e+05 5.90664e+02 -1.44099e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54995e+04 -8.85994e+04 6.90448e+05 2.97065e+02 -1.20835e+02 Constr. rmsd 3.10373e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20403999 vol min/aver 0.342! load imb.: force 9.9% pme mesh/force 1.094 Step Time 20404000 40808.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43421e+03 2.43593e+04 1.80588e+04 1.89070e+02 3.45533e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59066e+04 -1.51912e+03 -2.59616e+05 6.52073e+02 -1.44080e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59350e+04 -8.81448e+04 6.90408e+05 2.99396e+02 5.03979e+02 Constr. rmsd 3.05411e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20404999 vol min/aver 0.347! load imb.: force 10.3% pme mesh/force 1.083 Step Time 20405000 40810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36570e+03 2.42179e+04 1.80248e+04 2.07046e+02 3.55394e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58584e+04 -2.89994e+03 -2.58067e+05 5.89334e+02 -1.44150e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50042e+04 -8.91456e+04 6.90426e+05 2.94414e+02 2.90920e+02 Constr. rmsd 3.06368e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20405999 vol min/aver 0.360! load imb.: force 12.4% pme mesh/force 1.056 Step Time 20406000 40812.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59329e+03 2.42996e+04 1.78557e+04 1.83515e+02 3.31588e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58051e+04 -2.44702e+03 -2.58489e+05 6.07743e+02 -1.44275e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51306e+04 -8.91448e+04 6.90486e+05 2.95091e+02 -3.15020e+02 Constr. rmsd 3.01939e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20406999 vol min/aver 0.347! load imb.: force 10.3% pme mesh/force 1.109 Step Time 20407000 40814.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64912e+03 2.40642e+04 1.80078e+04 1.66208e+02 3.43208e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57301e+04 -2.09125e+03 -2.58719e+05 6.01766e+02 -1.44159e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51716e+04 -8.89870e+04 6.90580e+05 2.95310e+02 4.26568e+01 Constr. rmsd 2.94214e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20407999 vol min/aver 0.346! load imb.: force 8.3% pme mesh/force 1.117 Step Time 20408000 40816.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31871e+03 2.42953e+04 1.78735e+04 2.04832e+02 3.37443e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55893e+04 -2.47001e+03 -2.58797e+05 5.96243e+02 -1.45015e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44282e+04 -9.05868e+04 6.90557e+05 2.91331e+02 1.27043e+02 Constr. rmsd 2.94207e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20408999 vol min/aver 0.360! load imb.: force 9.8% pme mesh/force 1.132 Step Time 20409000 40818.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49477e+03 2.43100e+04 1.80454e+04 1.54450e+02 3.44822e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58986e+04 -1.98313e+03 -2.59759e+05 6.47058e+02 -1.44744e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49107e+04 -8.98333e+04 6.90713e+05 2.93914e+02 -2.80806e+02 Constr. rmsd 3.03262e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20409999 vol min/aver 0.357! load imb.: force 11.2% pme mesh/force 1.085 Step Time 20410000 40820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42369e+03 2.43042e+04 1.80363e+04 2.13363e+02 3.43398e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57292e+04 -2.39434e+03 -2.59237e+05 5.86669e+02 -1.44904e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44189e+04 -9.04847e+04 6.90694e+05 2.91281e+02 1.12456e+02 Constr. rmsd 2.99917e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20410999 vol min/aver 0.330! load imb.: force 14.1% pme mesh/force 1.070 Step Time 20411000 40822.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45412e+03 2.41206e+04 1.80052e+04 2.19251e+02 3.52114e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59536e+04 -2.63169e+03 -2.58299e+05 5.82510e+02 -1.44074e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55908e+04 -8.84831e+04 6.90634e+05 2.97554e+02 2.54530e+02 Constr. rmsd 3.09593e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20411999 vol min/aver 0.348! load imb.: force 8.4% pme mesh/force 1.128 Step Time 20412000 40824.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39697e+03 2.48101e+04 1.78885e+04 1.85698e+02 3.36096e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55963e+04 -2.32434e+03 -2.58077e+05 6.15989e+02 -1.43547e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57775e+04 -8.77691e+04 6.90596e+05 2.98553e+02 2.01073e+02 Constr. rmsd 3.04047e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20412999 vol min/aver 0.343! load imb.: force 15.7% pme mesh/force 1.091 Step Time 20413000 40826.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59103e+03 2.47902e+04 1.79352e+04 1.65091e+02 3.28057e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56607e+04 -2.88825e+03 -2.57375e+05 5.86411e+02 -1.43254e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55855e+04 -8.76682e+04 6.90670e+05 2.97526e+02 -5.36205e+02 Constr. rmsd 2.98932e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20413999 vol min/aver 0.352! load imb.: force 9.0% pme mesh/force 1.128 Step Time 20414000 40828.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45063e+03 2.44525e+04 1.79755e+04 1.79038e+02 3.53498e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63097e+04 -3.02231e+03 -2.57953e+05 6.07279e+02 -1.43465e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56058e+04 -8.78595e+04 6.90721e+05 2.97634e+02 2.28000e+02 Constr. rmsd 2.92422e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20414999 vol min/aver 0.333! load imb.: force 11.0% pme mesh/force 1.061 Step Time 20415000 40830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55801e+03 2.43265e+04 1.78570e+04 1.84213e+02 3.47196e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58435e+04 -2.06344e+03 -2.58671e+05 6.28311e+02 -1.43865e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58289e+04 -8.80359e+04 6.90751e+05 2.98828e+02 1.81795e+02 Constr. rmsd 3.13394e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20415999 vol min/aver 0.345! load imb.: force 13.4% pme mesh/force 1.054 Step Time 20416000 40832.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56356e+03 2.45111e+04 1.79826e+04 1.81614e+02 3.40142e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56485e+04 -2.57196e+03 -2.58024e+05 6.41860e+02 -1.43666e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50329e+04 -8.86327e+04 6.90780e+05 2.94568e+02 -1.97670e+02 Constr. rmsd 2.96102e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20416999 vol min/aver 0.355! load imb.: force 10.2% pme mesh/force 1.128 Step Time 20417000 40834.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61885e+03 2.43315e+04 1.78574e+04 1.73573e+02 3.43459e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59031e+04 -2.71222e+03 -2.58108e+05 6.26911e+02 -1.43874e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55009e+04 -8.83735e+04 6.90805e+05 2.97073e+02 -6.21929e+02 Constr. rmsd 2.99114e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20417999 vol min/aver 0.346! load imb.: force 10.4% pme mesh/force 1.101 Step Time 20418000 40836.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39398e+03 2.42263e+04 1.79778e+04 2.22143e+02 3.47336e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60033e+04 -2.30671e+03 -2.59522e+05 6.28410e+02 -1.44903e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54265e+04 -8.94765e+04 6.90926e+05 2.96675e+02 1.47229e+02 Constr. rmsd 2.95573e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20418999 vol min/aver 0.340! load imb.: force 8.5% pme mesh/force 1.139 Step Time 20419000 40838.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57005e+03 2.41193e+04 1.78569e+04 1.94893e+02 3.30481e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59215e+04 -2.20277e+03 -2.59328e+05 5.90822e+02 -1.44973e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50165e+04 -8.99564e+04 6.91019e+05 2.94480e+02 -5.33440e+01 Constr. rmsd 3.08361e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20419999 vol min/aver 0.347! load imb.: force 9.4% pme mesh/force 1.094 Step Time 20420000 40840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60886e+03 2.41311e+04 1.79636e+04 1.72628e+02 3.41507e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59091e+04 -2.55102e+03 -2.58881e+05 5.70483e+02 -1.44662e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46407e+04 -9.00210e+04 6.91063e+05 2.92469e+02 -2.09947e+02 Constr. rmsd 2.98561e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20420999 vol min/aver 0.347! load imb.: force 9.6% pme mesh/force 1.108 Step Time 20421000 40842.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43166e+03 2.41550e+04 1.78871e+04 2.07521e+02 3.38157e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58243e+04 -2.16952e+03 -2.59209e+05 5.62211e+02 -1.44929e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46861e+04 -9.02432e+04 6.91077e+05 2.92711e+02 -3.66157e+02 Constr. rmsd 3.04606e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20421999 vol min/aver 0.355! load imb.: force 10.7% pme mesh/force 1.110 Step Time 20422000 40844.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44460e+03 2.43091e+04 1.78358e+04 1.88270e+02 3.40882e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57819e+04 -2.81769e+03 -2.58471e+05 6.08118e+02 -1.44712e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50128e+04 -8.96992e+04 6.91128e+05 2.94460e+02 -4.31479e+02 Constr. rmsd 3.01145e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20422999 vol min/aver 0.356! load imb.: force 9.9% pme mesh/force 1.122 Step Time 20423000 40846.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50013e+03 2.44694e+04 1.77756e+04 2.05118e+02 3.30883e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58399e+04 -1.90765e+03 -2.59349e+05 6.26709e+02 -1.44531e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46059e+04 -8.99247e+04 6.91077e+05 2.92282e+02 -7.36719e+01 Constr. rmsd 3.12436e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20423999 vol min/aver 0.370! load imb.: force 9.9% pme mesh/force 1.097 Step Time 20424000 40848.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48186e+03 2.41526e+04 1.78654e+04 1.62479e+02 3.51391e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58941e+04 -2.28672e+03 -2.58312e+05 6.51219e+02 -1.43877e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59145e+04 -8.79630e+04 6.90994e+05 2.99286e+02 1.14158e+02 Constr. rmsd 3.03302e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20424999 vol min/aver 0.367! load imb.: force 8.5% pme mesh/force 1.107 Step Time 20425000 40850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44377e+03 2.44835e+04 1.78506e+04 2.26011e+02 3.55102e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57748e+04 -2.12224e+03 -2.58223e+05 6.01751e+02 -1.43413e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57249e+04 -8.76885e+04 6.91090e+05 2.98272e+02 2.81966e+02 Constr. rmsd 3.13931e-06 DD step 20425999 vol min/aver 0.359 load imb.: force 11.0% pme mesh/force 1.075 Step Time 20426000 40852.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53193e+03 2.42785e+04 1.79584e+04 1.53221e+02 3.43408e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58529e+04 -2.10475e+03 -2.58653e+05 6.31013e+02 -1.43918e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51719e+04 -8.87462e+04 6.91282e+05 2.95312e+02 -3.83141e+01 Constr. rmsd 2.97897e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20426999 vol min/aver 0.358! load imb.: force 16.5% pme mesh/force 1.071 Step Time 20427000 40854.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52844e+03 2.46172e+04 1.79535e+04 1.93945e+02 3.55411e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59047e+04 -2.63195e+03 -2.58459e+05 6.47010e+02 -1.43692e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56746e+04 -8.80170e+04 6.91354e+05 2.98003e+02 -8.56479e+01 Constr. rmsd 2.94321e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20427999 vol min/aver 0.343! load imb.: force 14.2% pme mesh/force 1.122 Step Time 20428000 40856.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63704e+03 2.41074e+04 1.80088e+04 1.86518e+02 3.50111e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56344e+04 -2.03331e+03 -2.59343e+05 5.90767e+02 -1.44710e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50046e+04 -8.97052e+04 6.91436e+05 2.94416e+02 3.09964e+02 Constr. rmsd 2.78867e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20428999 vol min/aver 0.330! load imb.: force 10.4% pme mesh/force 1.131 Step Time 20429000 40858.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65354e+03 2.41382e+04 1.78524e+04 1.71357e+02 3.46797e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59812e+04 -2.34930e+03 -2.58766e+05 5.80635e+02 -1.44270e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48612e+04 -8.94086e+04 6.91442e+05 2.93648e+02 -1.78600e+02 Constr. rmsd 2.92306e-06 DD step 20429999 vol min/aver 0.327 load imb.: force 14.0% pme mesh/force 1.086 Step Time 20430000 40860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41472e+03 2.41847e+04 1.78622e+04 1.94152e+02 3.45992e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59428e+04 -2.43771e+03 -2.58769e+05 6.15676e+02 -1.44533e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48972e+04 -8.96358e+04 6.91334e+05 2.93841e+02 1.14274e+02 Constr. rmsd 2.93577e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20430999 vol min/aver 0.327! load imb.: force 11.2% pme mesh/force 1.142 Step Time 20431000 40862.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52996e+03 2.47431e+04 1.77807e+04 1.57809e+02 3.40729e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57353e+04 -1.80622e+03 -2.59073e+05 6.14172e+02 -1.43911e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53382e+04 -8.85727e+04 6.91379e+05 2.96202e+02 5.91019e+01 Constr. rmsd 2.96247e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20431999 vol min/aver 0.323! load imb.: force 8.1% pme mesh/force 1.126 Step Time 20432000 40864.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64056e+03 2.42988e+04 1.77269e+04 2.01303e+02 3.57432e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58715e+04 -2.63379e+03 -2.58796e+05 6.73043e+02 -1.44444e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50728e+04 -8.93708e+04 6.91423e+05 2.94781e+02 -2.20271e+02 Constr. rmsd 2.99826e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20432999 vol min/aver 0.322! load imb.: force 10.1% pme mesh/force 1.085 Step Time 20433000 40866.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40064e+03 2.42547e+04 1.77378e+04 1.62884e+02 3.42324e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58338e+04 -2.67786e+03 -2.58140e+05 6.00654e+02 -1.44404e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49143e+04 -8.94901e+04 6.91404e+05 2.93933e+02 -1.89768e+02 Constr. rmsd 3.10310e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20433999 vol min/aver 0.332! load imb.: force 11.5% pme mesh/force 1.119 Step Time 20434000 40868.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60524e+03 2.42434e+04 1.78838e+04 2.02995e+02 3.45565e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59499e+04 -2.55833e+03 -2.58497e+05 6.45335e+02 -1.44069e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50617e+04 -8.90075e+04 6.91298e+05 2.94722e+02 -2.99153e+01 Constr. rmsd 3.15095e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20434999 vol min/aver 0.328! load imb.: force 11.3% pme mesh/force 1.133 Step Time 20435000 40870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52287e+03 2.48705e+04 1.79049e+04 2.07131e+02 3.47056e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55860e+04 -2.39407e+03 -2.58658e+05 6.37704e+02 -1.43852e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54602e+04 -8.83921e+04 6.91479e+05 2.96855e+02 -5.56866e+02 Constr. rmsd 3.05156e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20435999 vol min/aver 0.332! load imb.: force 10.5% pme mesh/force 1.106 Step Time 20436000 40872.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47952e+03 2.44191e+04 1.80132e+04 2.11950e+02 3.52172e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61286e+04 -2.35323e+03 -2.58929e+05 5.85319e+02 -1.43923e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49216e+04 -8.90015e+04 6.91601e+05 2.93972e+02 4.09047e+02 Constr. rmsd 2.98507e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20436999 vol min/aver 0.343! load imb.: force 10.4% pme mesh/force 1.095 Step Time 20437000 40874.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47539e+03 2.41822e+04 1.78658e+04 1.72571e+02 3.33269e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59388e+04 -1.88867e+03 -2.59570e+05 6.02443e+02 -1.44889e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44905e+04 -9.03988e+04 6.91503e+05 2.91664e+02 -2.12472e+02 Constr. rmsd 2.87115e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20437999 vol min/aver 0.367! load imb.: force 8.1% pme mesh/force 1.114 Step Time 20438000 40876.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.74852e+03 2.41925e+04 1.77829e+04 1.71959e+02 3.39700e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59503e+04 -3.02558e+03 -2.58477e+05 6.33137e+02 -1.44626e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46856e+04 -8.99409e+04 6.91611e+05 2.92709e+02 -1.77755e+02 Constr. rmsd 3.04451e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20438999 vol min/aver 0.358! load imb.: force 10.8% pme mesh/force 1.088 Step Time 20439000 40878.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46755e+03 2.45949e+04 1.77659e+04 1.85739e+02 3.40543e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60496e+04 -2.81404e+03 -2.59143e+05 6.18999e+02 -1.44869e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54732e+04 -8.93954e+04 6.91716e+05 2.96924e+02 -1.53113e+02 Constr. rmsd 3.12982e-06 DD step 20439999 vol min/aver 0.362 load imb.: force 10.7% pme mesh/force 1.091 Step Time 20440000 40880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38350e+03 2.42275e+04 1.77652e+04 1.64611e+02 3.46894e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60808e+04 -2.29200e+03 -2.59005e+05 6.16876e+02 -1.44589e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50869e+04 -8.95024e+04 6.91772e+05 2.94857e+02 1.70716e+02 Constr. rmsd 3.14585e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20440999 vol min/aver 0.346! load imb.: force 9.4% pme mesh/force 1.086 Step Time 20441000 40882.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50799e+03 2.45533e+04 1.78200e+04 1.65999e+02 3.31484e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59888e+04 -2.47251e+03 -2.58082e+05 6.12044e+02 -1.43591e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51813e+04 -8.84101e+04 6.91775e+05 2.95362e+02 -2.16516e+02 Constr. rmsd 3.05747e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20441999 vol min/aver 0.329! load imb.: force 9.3% pme mesh/force 1.100 Step Time 20442000 40884.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48362e+03 2.47018e+04 1.80185e+04 2.21174e+02 3.49067e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59327e+04 -1.69977e+03 -2.60065e+05 5.77295e+02 -1.44339e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58912e+04 -8.84481e+04 6.91674e+05 2.99162e+02 4.31755e+00 Constr. rmsd 2.88348e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20442999 vol min/aver 0.348! load imb.: force 10.0% pme mesh/force 1.087 Step Time 20443000 40886.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45035e+03 2.43634e+04 1.78922e+04 1.67002e+02 3.39737e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61382e+04 -2.23848e+03 -2.59093e+05 6.60747e+02 -1.44263e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48298e+04 -8.94329e+04 6.91687e+05 2.93481e+02 -4.65897e+02 Constr. rmsd 2.91914e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20443999 vol min/aver 0.349! load imb.: force 13.0% pme mesh/force 1.088 Step Time 20444000 40888.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38249e+03 2.41457e+04 1.78566e+04 1.68582e+02 3.46172e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62954e+04 -1.85208e+03 -2.59551e+05 6.40663e+02 -1.44452e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52009e+04 -8.92507e+04 6.91720e+05 2.95467e+02 -1.01330e+02 Constr. rmsd 3.06716e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20444999 vol min/aver 0.352! load imb.: force 10.7% pme mesh/force 1.083 Step Time 20445000 40890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38551e+03 2.42087e+04 1.77808e+04 2.32880e+02 3.57012e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61248e+04 -2.36384e+03 -2.58937e+05 5.92953e+02 -1.44405e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53304e+04 -8.90746e+04 6.91702e+05 2.96160e+02 1.14400e+02 Constr. rmsd 3.05435e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20445999 vol min/aver 0.370! load imb.: force 10.3% pme mesh/force 1.079 Step Time 20446000 40892.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46658e+03 2.46545e+04 1.76705e+04 2.29557e+02 3.30972e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60290e+04 -2.33129e+03 -2.58185e+05 5.88508e+02 -1.43568e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56356e+04 -8.79322e+04 6.91964e+05 2.97794e+02 -1.64875e+02 Constr. rmsd 3.05617e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20446999 vol min/aver 0.344! load imb.: force 11.3% pme mesh/force 1.058 Step Time 20447000 40894.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57789e+03 2.44058e+04 1.77067e+04 1.80588e+02 3.47063e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60819e+04 -1.74447e+03 -2.58427e+05 6.12080e+02 -1.43135e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58990e+04 -8.72365e+04 6.92023e+05 2.99203e+02 8.79931e+01 Constr. rmsd 3.26564e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20447999 vol min/aver 0.345! load imb.: force 12.1% pme mesh/force 1.091 Step Time 20448000 40896.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38002e+03 2.40851e+04 1.77446e+04 1.59529e+02 3.42769e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58151e+04 -1.46934e+03 -2.59522e+05 5.75479e+02 -1.44804e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55243e+04 -8.92798e+04 6.91952e+05 2.97198e+02 5.61929e+01 Constr. rmsd 3.11629e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20448999 vol min/aver 0.356! load imb.: force 12.4% pme mesh/force 1.099 Step Time 20449000 40898.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45166e+03 2.42345e+04 1.77756e+04 1.99450e+02 3.34941e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58609e+04 -3.07649e+03 -2.58436e+05 6.19604e+02 -1.45021e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50657e+04 -8.99556e+04 6.92071e+05 2.94743e+02 -2.36207e+02 Constr. rmsd 2.85170e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20449999 vol min/aver 0.348! load imb.: force 11.0% pme mesh/force 1.097 Step Time 20450000 40900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49523e+03 2.39163e+04 1.78178e+04 1.74693e+02 3.57053e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62117e+04 -2.14232e+03 -2.59111e+05 6.41129e+02 -1.44426e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44272e+04 -8.99984e+04 6.92029e+05 2.91326e+02 1.85072e+02 Constr. rmsd 2.98138e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20450999 vol min/aver 0.355! load imb.: force 8.2% pme mesh/force 1.076 Step Time 20451000 40902.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31407e+03 2.40797e+04 1.79272e+04 2.00524e+02 3.58075e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61916e+04 -2.38377e+03 -2.58628e+05 6.25148e+02 -1.44093e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52189e+04 -8.88738e+04 6.92082e+05 2.95563e+02 4.11612e+02 Constr. rmsd 3.11414e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20451999 vol min/aver 0.347! load imb.: force 19.2% pme mesh/force 1.009 Step Time 20452000 40904.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55928e+03 2.43567e+04 1.79232e+04 1.66588e+02 3.40894e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58822e+04 -2.87524e+03 -2.58195e+05 5.76555e+02 -1.44197e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49017e+04 -8.92949e+04 6.92184e+05 2.93866e+02 -1.85182e+02 Constr. rmsd 2.92940e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20452999 vol min/aver 0.345! load imb.: force 10.7% pme mesh/force 1.102 Step Time 20453000 40906.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42325e+03 2.46948e+04 1.79778e+04 1.82526e+02 3.40710e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60231e+04 -2.43888e+03 -2.59072e+05 6.12594e+02 -1.44190e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48626e+04 -8.93276e+04 6.92136e+05 2.93656e+02 -2.34033e+02 Constr. rmsd 3.00052e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20453999 vol min/aver 0.364! load imb.: force 11.5% pme mesh/force 1.053 Step Time 20454000 40908.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43278e+03 2.45137e+04 1.77047e+04 1.80649e+02 3.35613e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59877e+04 -2.33194e+03 -2.58568e+05 5.46119e+02 -1.44178e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53116e+04 -8.88667e+04 6.92213e+05 2.96060e+02 -1.10879e+02 Constr. rmsd 3.00473e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20454999 vol min/aver 0.368! load imb.: force 11.8% pme mesh/force 1.079 Step Time 20455000 40910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41851e+03 2.41107e+04 1.78434e+04 1.62376e+02 3.45862e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62161e+04 -2.82109e+03 -2.58328e+05 6.06205e+02 -1.44333e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51596e+04 -8.91732e+04 6.92354e+05 2.95246e+02 -5.05119e+01 Constr. rmsd 3.05241e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20455999 vol min/aver 0.372! load imb.: force 9.1% pme mesh/force 1.076 Step Time 20456000 40912.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56707e+03 2.39399e+04 1.78697e+04 1.98113e+02 3.45394e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63518e+04 -2.36924e+03 -2.59417e+05 6.37507e+02 -1.44769e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47203e+04 -9.00484e+04 6.92325e+05 2.92894e+02 4.36955e+01 Constr. rmsd 3.07520e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20456999 vol min/aver 0.357! load imb.: force 13.1% pme mesh/force 1.056 Step Time 20457000 40914.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38727e+03 2.38379e+04 1.75277e+04 1.90178e+02 3.33637e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62136e+04 -1.64639e+03 -2.59954e+05 6.44160e+02 -1.45463e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45265e+04 -9.09366e+04 6.92430e+05 2.91857e+02 3.11762e+02 Constr. rmsd 2.91961e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20457999 vol min/aver 0.353! load imb.: force 11.7% pme mesh/force 1.058 Step Time 20458000 40916.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38739e+03 2.40426e+04 1.80020e+04 1.66886e+02 3.48864e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59488e+04 -2.21026e+03 -2.58856e+05 6.11150e+02 -1.44419e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53999e+04 -8.90191e+04 6.92444e+05 2.96532e+02 3.29843e+01 Constr. rmsd 2.99752e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20458999 vol min/aver 0.354! load imb.: force 11.4% pme mesh/force 1.049 Step Time 20459000 40918.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39644e+03 2.45621e+04 1.79464e+04 1.59823e+02 3.48951e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59400e+04 -2.36818e+03 -2.58480e+05 5.96554e+02 -1.43757e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56560e+04 -8.81010e+04 6.92539e+05 2.97903e+02 2.86049e+02 Constr. rmsd 2.97333e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20459999 vol min/aver 0.354! load imb.: force 12.8% pme mesh/force 1.082 Step Time 20460000 40920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40104e+03 2.43709e+04 1.78928e+04 1.66230e+02 3.33214e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57905e+04 -2.10272e+03 -2.59135e+05 5.89152e+02 -1.44695e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53436e+04 -8.93514e+04 6.92551e+05 2.96231e+02 1.06837e+02 Constr. rmsd 2.94338e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20460999 vol min/aver 0.352! load imb.: force 8.4% pme mesh/force 1.074 Step Time 20461000 40922.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54501e+03 2.42522e+04 1.79742e+04 1.80670e+02 3.52338e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59016e+04 -2.03605e+03 -2.58525e+05 6.03592e+02 -1.43581e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57195e+04 -8.78613e+04 6.92641e+05 2.98243e+02 5.35386e+02 Constr. rmsd 2.95873e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20461999 vol min/aver 0.350! load imb.: force 9.7% pme mesh/force 1.098 Step Time 20462000 40924.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39872e+03 2.41156e+04 1.78595e+04 1.78915e+02 3.45474e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59062e+04 -2.21295e+03 -2.59540e+05 5.97321e+02 -1.45242e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45883e+04 -9.06533e+04 6.92659e+05 2.92188e+02 1.15049e+02 Constr. rmsd 2.92083e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20462999 vol min/aver 0.357! load imb.: force 10.0% pme mesh/force 1.073 Step Time 20463000 40926.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54391e+03 2.42055e+04 1.79898e+04 1.81803e+02 3.40801e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58273e+04 -2.42317e+03 -2.58647e+05 6.22570e+02 -1.44291e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50243e+04 -8.92672e+04 6.92697e+05 2.94522e+02 2.97712e+02 Constr. rmsd 3.07287e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20463999 vol min/aver 0.344! load imb.: force 10.4% pme mesh/force 1.115 Step Time 20464000 40928.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61607e+03 2.40545e+04 1.79746e+04 2.15306e+02 3.47655e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60474e+04 -2.36622e+03 -2.58777e+05 6.72654e+02 -1.44086e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51576e+04 -8.89280e+04 6.92573e+05 2.95235e+02 -5.44453e+02 Constr. rmsd 2.93149e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20464999 vol min/aver 0.339! load imb.: force 11.7% pme mesh/force 1.104 Step Time 20465000 40930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41825e+03 2.45856e+04 1.80851e+04 1.97136e+02 3.47688e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58355e+04 -2.23941e+03 -2.58062e+05 6.85980e+02 -1.43017e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56719e+04 -8.73448e+04 6.92479e+05 2.97988e+02 6.58059e+01 Constr. rmsd 3.05161e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20465999 vol min/aver 0.341! load imb.: force 10.1% pme mesh/force 1.061 Step Time 20466000 40932.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40639e+03 2.44231e+04 1.79597e+04 1.67853e+02 3.37610e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57776e+04 -2.21142e+03 -2.57892e+05 6.10581e+02 -1.43382e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53806e+04 -8.80017e+04 6.92432e+05 2.96429e+02 7.89060e+01 Constr. rmsd 3.24696e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20466999 vol min/aver 0.350! load imb.: force 11.6% pme mesh/force 1.090 Step Time 20467000 40934.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52217e+03 2.44485e+04 1.78630e+04 1.93841e+02 3.49031e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58616e+04 -2.01961e+03 -2.58831e+05 6.14518e+02 -1.43856e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52740e+04 -8.85823e+04 6.92508e+05 2.95858e+02 -3.45958e+01 Constr. rmsd 2.99955e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20467999 vol min/aver 0.352! load imb.: force 10.7% pme mesh/force 1.067 Step Time 20468000 40936.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43966e+03 2.44112e+04 1.78185e+04 2.16796e+02 3.30783e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58294e+04 -2.85499e+03 -2.57774e+05 6.10613e+02 -1.43995e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51379e+04 -8.88567e+04 6.92564e+05 2.95130e+02 5.74955e+01 Constr. rmsd 3.04709e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20468999 vol min/aver 0.330! load imb.: force 12.2% pme mesh/force 1.056 Step Time 20469000 40938.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39160e+03 2.39431e+04 1.79670e+04 1.86120e+02 3.41827e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59621e+04 -1.78830e+03 -2.59513e+05 6.43809e+02 -1.44790e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45660e+04 -9.02236e+04 6.92755e+05 2.92069e+02 9.61066e+01 Constr. rmsd 3.02600e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20469999 vol min/aver 0.343! load imb.: force 10.1% pme mesh/force 1.119 Step Time 20470000 40940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37180e+03 2.43526e+04 1.80907e+04 1.63752e+02 3.41096e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58241e+04 -1.81152e+03 -2.59235e+05 6.04951e+02 -1.44228e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45723e+04 -8.96555e+04 6.92684e+05 2.92102e+02 7.64930e+01 Constr. rmsd 2.90667e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20470999 vol min/aver 0.353! load imb.: force 13.0% pme mesh/force 1.067 Step Time 20471000 40942.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59960e+03 2.43660e+04 1.79717e+04 1.75186e+02 3.37610e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59654e+04 -2.00453e+03 -2.59314e+05 6.56798e+02 -1.44207e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47409e+04 -8.94664e+04 6.92852e+05 2.93005e+02 2.81247e+02 Constr. rmsd 2.94281e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20471999 vol min/aver 0.343! load imb.: force 9.8% pme mesh/force 1.072 Step Time 20472000 40944.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54261e+03 2.38649e+04 1.78810e+04 1.66912e+02 3.32987e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59740e+04 -2.20556e+03 -2.59402e+05 6.55322e+02 -1.45193e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53243e+04 -8.98688e+04 6.92867e+05 2.96127e+02 -6.39241e+02 Constr. rmsd 2.93847e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20472999 vol min/aver 0.335! load imb.: force 9.7% pme mesh/force 1.091 Step Time 20473000 40946.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38298e+03 2.43657e+04 1.80183e+04 2.18275e+02 3.46886e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58697e+04 -2.11278e+03 -2.58856e+05 6.50063e+02 -1.43995e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53443e+04 -8.86504e+04 6.92966e+05 2.96234e+02 6.01738e+01 Constr. rmsd 3.04015e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20473999 vol min/aver 0.358! load imb.: force 10.9% pme mesh/force 1.099 Step Time 20474000 40948.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43756e+03 2.41412e+04 1.78493e+04 1.88140e+02 3.41880e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60855e+04 -2.17019e+03 -2.59288e+05 6.13053e+02 -1.44725e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55772e+04 -8.91477e+04 6.92999e+05 2.97481e+02 1.75385e+02 Constr. rmsd 3.17057e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20474999 vol min/aver 0.345! load imb.: force 11.5% pme mesh/force 1.031 Step Time 20475000 40950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60395e+03 2.44205e+04 1.79251e+04 2.09939e+02 3.55487e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60113e+04 -2.34627e+03 -2.58656e+05 6.00096e+02 -1.43677e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57474e+04 -8.79292e+04 6.93010e+05 2.98392e+02 -1.59555e+02 Constr. rmsd 2.93714e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20475999 vol min/aver 0.343! load imb.: force 10.5% pme mesh/force 1.072 Step Time 20476000 40952.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61140e+03 2.43332e+04 1.77882e+04 1.81684e+02 3.44228e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60174e+04 -2.48076e+03 -2.58172e+05 6.43253e+02 -1.43635e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52450e+04 -8.83903e+04 6.92843e+05 2.95703e+02 -3.17874e+02 Constr. rmsd 3.02480e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20476999 vol min/aver 0.333! load imb.: force 13.4% pme mesh/force 1.048 Step Time 20477000 40954.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46957e+03 2.42865e+04 1.79824e+04 1.73393e+02 3.48244e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58494e+04 -1.95304e+03 -2.58331e+05 6.48701e+02 -1.43391e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54465e+04 -8.79449e+04 6.92893e+05 2.96781e+02 2.03581e+02 Constr. rmsd 2.99735e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20477999 vol min/aver 0.340! load imb.: force 10.4% pme mesh/force 1.077 Step Time 20478000 40956.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47722e+03 2.38992e+04 1.77936e+04 1.69339e+02 3.41366e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59722e+04 -2.17855e+03 -2.58666e+05 6.08951e+02 -1.44511e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54600e+04 -8.90507e+04 6.92822e+05 2.96854e+02 -7.28116e+01 Constr. rmsd 2.92560e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20478999 vol min/aver 0.339! load imb.: force 10.5% pme mesh/force 1.066 Step Time 20479000 40958.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38829e+03 2.42801e+04 1.79086e+04 1.80005e+02 3.38742e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58996e+04 -2.99518e+03 -2.57373e+05 6.34861e+02 -1.43690e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54329e+04 -8.82566e+04 6.92943e+05 2.96709e+02 -5.68698e+02 Constr. rmsd 2.93759e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20479999 vol min/aver 0.342! load imb.: force 10.7% pme mesh/force 1.064 Step Time 20480000 40960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34068e+03 2.41417e+04 1.79386e+04 2.19773e+02 3.51201e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59879e+04 -1.88409e+03 -2.59073e+05 6.58425e+02 -1.44158e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50946e+04 -8.90637e+04 6.93155e+05 2.94898e+02 3.47405e+02 Constr. rmsd 2.93450e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20480999 vol min/aver 0.337! load imb.: force 10.6% pme mesh/force 1.084 Step Time 20481000 40962.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43526e+03 2.41695e+04 1.78650e+04 1.85635e+02 3.46996e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58738e+04 -2.03656e+03 -2.58955e+05 6.35338e+02 -1.44357e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52005e+04 -8.91570e+04 6.93261e+05 2.95465e+02 2.13300e+02 Constr. rmsd 3.05188e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20481999 vol min/aver 0.345! load imb.: force 11.5% pme mesh/force 1.055 Step Time 20482000 40964.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36796e+03 2.47835e+04 1.79793e+04 2.12090e+02 3.44316e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57218e+04 -2.17143e+03 -2.58597e+05 6.62208e+02 -1.43598e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51627e+04 -8.84355e+04 6.93321e+05 2.95263e+02 4.54475e+01 Constr. rmsd 2.97403e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20482999 vol min/aver 0.351! load imb.: force 9.6% pme mesh/force 1.109 Step Time 20483000 40966.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29480e+03 2.45597e+04 1.76633e+04 2.11393e+02 3.34860e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58742e+04 -2.18475e+03 -2.59085e+05 5.96645e+02 -1.44721e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53450e+04 -8.93759e+04 6.93310e+05 2.96238e+02 1.58839e+01 Constr. rmsd 2.89303e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20483999 vol min/aver 0.341! load imb.: force 11.1% pme mesh/force 1.061 Step Time 20484000 40968.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72881e+03 2.42597e+04 1.80711e+04 1.80006e+02 3.42376e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56558e+04 -2.04940e+03 -2.58847e+05 6.32443e+02 -1.43945e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50072e+04 -8.89374e+04 6.93490e+05 2.94430e+02 1.46979e+02 Constr. rmsd 2.91293e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20484999 vol min/aver 0.357! load imb.: force 9.8% pme mesh/force 1.117 Step Time 20485000 40970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59282e+03 2.43263e+04 1.80181e+04 1.84509e+02 3.51384e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59356e+04 -2.59515e+03 -2.57977e+05 6.23478e+02 -1.43378e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53992e+04 -8.79783e+04 6.93453e+05 2.96528e+02 -8.66694e+00 Constr. rmsd 3.10997e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20485999 vol min/aver 0.349! load imb.: force 10.1% pme mesh/force 1.134 Step Time 20486000 40972.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49819e+03 2.46591e+04 1.77898e+04 1.96848e+02 3.34077e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59457e+04 -2.47447e+03 -2.58456e+05 6.14730e+02 -1.43886e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57172e+04 -8.81683e+04 6.93400e+05 2.98231e+02 -4.88824e+02 Constr. rmsd 3.06994e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20486999 vol min/aver 0.336! load imb.: force 11.2% pme mesh/force 1.091 Step Time 20487000 40974.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59620e+03 2.44421e+04 1.78489e+04 1.72917e+02 3.38738e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58033e+04 -2.95206e+03 -2.57716e+05 6.37201e+02 -1.43780e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53120e+04 -8.84682e+04 6.93262e+05 2.96062e+02 -3.70102e+02 Constr. rmsd 3.00876e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20487999 vol min/aver 0.342! load imb.: force 11.4% pme mesh/force 1.111 Step Time 20488000 40976.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63990e+03 2.46447e+04 1.79262e+04 1.45529e+02 3.50802e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58369e+04 -1.84910e+03 -2.58543e+05 6.19817e+02 -1.43071e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56949e+04 -8.73759e+04 6.93400e+05 2.98111e+02 -5.37856e+01 Constr. rmsd 3.01651e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20488999 vol min/aver 0.339! load imb.: force 10.7% pme mesh/force 1.081 Step Time 20489000 40978.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51825e+03 2.44002e+04 1.78154e+04 2.02692e+02 3.48161e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57470e+04 -2.29524e+03 -2.57783e+05 6.37132e+02 -1.43276e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49638e+04 -8.83120e+04 6.93466e+05 2.94198e+02 4.37712e+02 Constr. rmsd 3.07784e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20489999 vol min/aver 0.336! load imb.: force 11.4% pme mesh/force 1.064 Step Time 20490000 40980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56854e+03 2.43260e+04 1.79447e+04 1.61130e+02 3.35469e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55902e+04 -2.62114e+03 -2.57946e+05 6.35236e+02 -1.43986e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49431e+04 -8.90434e+04 6.93572e+05 2.94087e+02 -4.14842e+02 Constr. rmsd 3.01361e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20490999 vol min/aver 0.318! load imb.: force 10.1% pme mesh/force 1.065 Step Time 20491000 40982.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49204e+03 2.42921e+04 1.79409e+04 1.66487e+02 3.45192e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59223e+04 -2.70922e+03 -2.58785e+05 6.01511e+02 -1.44627e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47627e+04 -8.98645e+04 6.93655e+05 2.93122e+02 -5.74643e+02 Constr. rmsd 2.78294e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20491999 vol min/aver 0.332! load imb.: force 9.7% pme mesh/force 1.087 Step Time 20492000 40984.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48287e+03 2.44101e+04 1.79373e+04 1.87105e+02 3.50024e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58090e+04 -2.38844e+03 -2.58890e+05 6.97210e+02 -1.44255e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49669e+04 -8.92880e+04 6.93676e+05 2.94214e+02 -4.32742e+00 Constr. rmsd 2.98314e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20492999 vol min/aver 0.332! load imb.: force 16.0% pme mesh/force 1.042 Step Time 20493000 40986.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65602e+03 2.42004e+04 1.78820e+04 1.92849e+02 3.47032e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60943e+04 -2.25816e+03 -2.58547e+05 6.16679e+02 -1.43693e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49788e+04 -8.87140e+04 6.93751e+05 2.94278e+02 -3.37740e+02 Constr. rmsd 3.01200e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20493999 vol min/aver 0.347! load imb.: force 11.2% pme mesh/force 1.079 Step Time 20494000 40988.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54216e+03 2.45664e+04 1.78788e+04 1.62725e+02 3.37800e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57399e+04 -2.88595e+03 -2.57776e+05 6.64799e+02 -1.43729e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49128e+04 -8.88164e+04 6.93839e+05 2.93925e+02 8.36220e+00 Constr. rmsd 2.95517e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20494999 vol min/aver 0.340! load imb.: force 11.2% pme mesh/force 1.088 Step Time 20495000 40990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48120e+03 2.43725e+04 1.79414e+04 1.88517e+02 3.44777e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60546e+04 -2.34002e+03 -2.58732e+05 6.70333e+02 -1.43916e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53811e+04 -8.85350e+04 6.93700e+05 2.96432e+02 -1.67670e+02 Constr. rmsd 3.06422e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20495999 vol min/aver 0.357! load imb.: force 12.5% pme mesh/force 1.050 Step Time 20496000 40992.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39511e+03 2.41841e+04 1.80623e+04 1.77953e+02 3.50247e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59851e+04 -2.16663e+03 -2.58001e+05 6.43185e+02 -1.43218e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59447e+04 -8.72732e+04 6.93793e+05 2.99448e+02 2.83728e+02 Constr. rmsd 3.14464e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20496999 vol min/aver 0.338! load imb.: force 10.7% pme mesh/force 1.083 Step Time 20497000 40994.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50306e+03 2.42994e+04 1.80153e+04 1.52948e+02 3.50078e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58604e+04 -2.04498e+03 -2.58864e+05 6.58005e+02 -1.43919e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53658e+04 -8.85529e+04 6.93958e+05 2.96349e+02 3.31360e+02 Constr. rmsd 3.08594e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20497999 vol min/aver 0.339! load imb.: force 10.2% pme mesh/force 1.078 Step Time 20498000 40996.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57950e+03 2.41332e+04 1.78231e+04 1.88570e+02 3.47654e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56586e+04 -2.98476e+03 -2.58666e+05 6.19744e+02 -1.45172e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48904e+04 -9.02815e+04 6.94083e+05 2.93805e+02 3.60342e+01 Constr. rmsd 2.97899e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20498999 vol min/aver 0.348! load imb.: force 10.5% pme mesh/force 1.059 Step Time 20499000 40998.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57909e+03 2.45258e+04 1.77548e+04 2.15366e+02 3.41811e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56395e+04 -2.46923e+03 -2.58130e+05 6.35184e+02 -1.43831e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50345e+04 -8.87968e+04 6.94032e+05 2.94576e+02 -7.34336e+01 Constr. rmsd 2.93833e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20499999 vol min/aver 0.332! load imb.: force 10.6% pme mesh/force 1.080 Step Time 20500000 41000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53110e+03 2.42864e+04 1.78813e+04 1.56400e+02 3.42649e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55227e+04 -2.62851e+03 -2.58632e+05 5.90054e+02 -1.44866e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58683e+04 -8.89974e+04 6.93982e+05 2.99039e+02 -2.53332e+02 Constr. rmsd 3.03814e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20500999 vol min/aver 0.341! load imb.: force 11.8% pme mesh/force 1.037 Step Time 20501000 41002.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42536e+03 2.46115e+04 1.79307e+04 2.01312e+02 3.56214e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57443e+04 -2.93896e+03 -2.57273e+05 6.17785e+02 -1.43119e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60605e+04 -8.70585e+04 6.94014e+05 3.00068e+02 -1.15822e+02 Constr. rmsd 3.20617e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20501999 vol min/aver 0.341! load imb.: force 11.3% pme mesh/force 1.072 Step Time 20502000 41004.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56556e+03 2.44986e+04 1.79411e+04 1.64279e+02 3.31317e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56084e+04 -2.54440e+03 -2.58298e+05 5.93810e+02 -1.44157e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58707e+04 -8.82865e+04 6.93968e+05 2.99052e+02 -1.91727e+02 Constr. rmsd 3.09781e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20502999 vol min/aver 0.341! load imb.: force 9.8% pme mesh/force 1.091 Step Time 20503000 41006.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49291e+03 2.37502e+04 1.78388e+04 2.47472e+02 3.46390e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57678e+04 -2.89225e+03 -2.58045e+05 6.02753e+02 -1.44773e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60250e+04 -8.87482e+04 6.93957e+05 2.99878e+02 -2.87474e+02 Constr. rmsd 3.13046e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20503999 vol min/aver 0.345! load imb.: force 12.6% pme mesh/force 1.056 Step Time 20504000 41008.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49637e+03 2.45365e+04 1.78058e+04 1.96690e+02 3.40342e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55358e+04 -2.32374e+03 -2.58275e+05 6.21308e+02 -1.44003e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57184e+04 -8.82847e+04 6.94110e+05 2.98237e+02 2.83177e+00 Constr. rmsd 3.01043e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20504999 vol min/aver 0.361! load imb.: force 10.3% pme mesh/force 1.097 Step Time 20505000 41010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50318e+03 2.42499e+04 1.77644e+04 2.05894e+02 3.45262e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56677e+04 -1.83660e+03 -2.59096e+05 6.57666e+02 -1.44431e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52336e+04 -8.91976e+04 6.94252e+05 2.95642e+02 4.10918e+02 Constr. rmsd 3.11327e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20505999 vol min/aver 0.339! load imb.: force 13.1% pme mesh/force 1.060 Step Time 20506000 41012.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49628e+03 2.37303e+04 1.78334e+04 2.29498e+02 3.35298e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56852e+04 -2.23885e+03 -2.58412e+05 6.50005e+02 -1.44673e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55596e+04 -8.91132e+04 6.94273e+05 2.97387e+02 3.71383e+02 Constr. rmsd 3.13857e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20506999 vol min/aver 0.316! load imb.: force 10.2% pme mesh/force 1.119 Step Time 20507000 41014.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43338e+03 2.46894e+04 1.80400e+04 1.61626e+02 3.47430e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57740e+04 -2.34955e+03 -2.58883e+05 5.92620e+02 -1.44067e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59209e+04 -8.81459e+04 6.94442e+05 2.99321e+02 1.77523e+02 Constr. rmsd 3.04985e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20507999 vol min/aver 0.331! load imb.: force 10.8% pme mesh/force 1.095 Step Time 20508000 41016.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56721e+03 2.46648e+04 1.78316e+04 1.60094e+02 3.35532e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56106e+04 -2.64003e+03 -2.57895e+05 5.65188e+02 -1.43780e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56988e+04 -8.80813e+04 6.94350e+05 2.98132e+02 -4.80335e+02 Constr. rmsd 3.07739e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20508999 vol min/aver 0.320! load imb.: force 10.2% pme mesh/force 1.044 Step Time 20509000 41018.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63087e+03 2.43323e+04 1.79536e+04 2.18891e+02 3.42591e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56169e+04 -1.87137e+03 -2.58850e+05 6.29978e+02 -1.43912e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60336e+04 -8.78789e+04 6.94343e+05 2.99924e+02 1.40092e+02 Constr. rmsd 2.96261e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20509999 vol min/aver 0.318! load imb.: force 10.0% pme mesh/force 1.106 Step Time 20510000 41020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39151e+03 2.42498e+04 1.78767e+04 2.01816e+02 3.41905e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56985e+04 -1.49402e+03 -2.58999e+05 6.28274e+02 -1.44027e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57324e+04 -8.82946e+04 6.94371e+05 2.98312e+02 3.92010e+02 Constr. rmsd 2.90674e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20510999 vol min/aver 0.335! load imb.: force 11.9% pme mesh/force 1.081 Step Time 20511000 41022.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39167e+03 2.44754e+04 1.77833e+04 1.88384e+02 3.34355e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58553e+04 -2.30618e+03 -2.58393e+05 5.92578e+02 -1.44069e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53472e+04 -8.87216e+04 6.94299e+05 2.96250e+02 7.88456e+01 Constr. rmsd 3.07560e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20511999 vol min/aver 0.311! load imb.: force 10.5% pme mesh/force 1.079 Step Time 20512000 41024.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38296e+03 2.45191e+04 1.77215e+04 1.58182e+02 3.41107e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59219e+04 -2.55900e+03 -2.58242e+05 6.18904e+02 -1.44067e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51767e+04 -8.88903e+04 6.94485e+05 2.95338e+02 -2.40189e+02 Constr. rmsd 2.96906e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20512999 vol min/aver 0.353! load imb.: force 10.1% pme mesh/force 1.092 Step Time 20513000 41026.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.76567e+03 2.44709e+04 1.77826e+04 1.67448e+02 3.39673e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58271e+04 -2.31864e+03 -2.57846e+05 6.18164e+02 -1.43136e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58503e+04 -8.72860e+04 6.94410e+05 2.98943e+02 -6.21799e+01 Constr. rmsd 3.07302e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20513999 vol min/aver 0.348! load imb.: force 11.0% pme mesh/force 1.053 Step Time 20514000 41028.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41961e+03 2.44747e+04 1.79224e+04 1.98367e+02 3.48139e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59421e+04 -2.77246e+03 -2.57645e+05 6.17170e+02 -1.43362e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54348e+04 -8.79269e+04 6.94479e+05 2.96719e+02 3.52788e+01 Constr. rmsd 2.98178e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20514999 vol min/aver 0.348! load imb.: force 11.1% pme mesh/force 1.217 Step Time 20515000 41030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.75805e+03 2.40640e+04 1.80296e+04 1.56217e+02 3.50856e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57803e+04 -1.89880e+03 -2.58640e+05 6.26223e+02 -1.43616e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52601e+04 -8.83555e+04 6.94473e+05 2.95784e+02 -1.27672e+01 Constr. rmsd 3.01618e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20515999 vol min/aver 0.340! load imb.: force 13.7% pme mesh/force 1.111 Step Time 20516000 41032.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59030e+03 2.43810e+04 1.78371e+04 1.87113e+02 3.38446e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56684e+04 -2.76781e+03 -2.58033e+05 5.66276e+02 -1.44187e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60429e+04 -8.81437e+04 6.94537e+05 2.99974e+02 -5.72244e+02 Constr. rmsd 3.03524e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20516999 vol min/aver 0.342! load imb.: force 9.7% pme mesh/force 1.065 Step Time 20517000 41034.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.78436e+03 2.43437e+04 1.82163e+04 2.28051e+02 3.50527e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58369e+04 -2.45486e+03 -2.58346e+05 6.34502e+02 -1.43252e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57850e+04 -8.74670e+04 6.94637e+05 2.98593e+02 -2.42519e+02 Constr. rmsd 2.94611e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20517999 vol min/aver 0.335! load imb.: force 11.9% pme mesh/force 1.079 Step Time 20518000 41036.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60780e+03 2.42424e+04 1.80426e+04 1.90648e+02 3.50051e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55538e+04 -2.34468e+03 -2.58098e+05 6.16370e+02 -1.43688e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56430e+04 -8.80452e+04 6.94691e+05 2.97833e+02 6.29449e+01 Constr. rmsd 3.05226e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20518999 vol min/aver 0.342! load imb.: force 10.6% pme mesh/force 1.097 Step Time 20519000 41038.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56330e+03 2.40230e+04 1.81351e+04 1.81331e+02 3.45739e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.52852e+04 -2.47941e+03 -2.58175e+05 5.82125e+02 -1.44427e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59925e+04 -8.84341e+04 6.94585e+05 2.99704e+02 -4.72827e+02 Constr. rmsd 3.06600e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20519999 vol min/aver 0.336! load imb.: force 11.8% pme mesh/force 1.122 Step Time 20520000 41040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40950e+03 2.44563e+04 1.79557e+04 1.57210e+02 3.49096e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54884e+04 -1.58902e+03 -2.59649e+05 5.83931e+02 -1.44696e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57469e+04 -8.89489e+04 6.94850e+05 2.98390e+02 8.74200e+02 Constr. rmsd 2.95061e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20520999 vol min/aver 0.348! load imb.: force 12.8% pme mesh/force 1.077 Step Time 20521000 41042.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41214e+03 2.45484e+04 1.78575e+04 1.88434e+02 3.50795e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55894e+04 -2.60813e+03 -2.58560e+05 6.44234e+02 -1.44420e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53710e+04 -8.90491e+04 6.94810e+05 2.96377e+02 -2.10472e+02 Constr. rmsd 3.09557e-06 DD step 20521999 vol min/aver 0.325 load imb.: force 10.0% pme mesh/force 1.088 Step Time 20522000 41044.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48172e+03 2.45340e+04 1.78848e+04 1.88857e+02 3.45889e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57090e+04 -2.26395e+03 -2.58715e+05 5.99708e+02 -1.44122e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50605e+04 -8.90613e+04 6.94914e+05 2.94715e+02 -8.93458e+01 Constr. rmsd 2.97085e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20522999 vol min/aver 0.318! load imb.: force 11.0% pme mesh/force 1.091 Step Time 20523000 41046.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52681e+03 2.43919e+04 1.80015e+04 1.78883e+02 3.54560e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54521e+04 -2.47558e+03 -2.58399e+05 6.22697e+02 -1.44156e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47632e+04 -8.93923e+04 6.95012e+05 2.93124e+02 1.16138e+02 Constr. rmsd 2.98930e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20523999 vol min/aver 0.336! load imb.: force 8.6% pme mesh/force 1.105 Step Time 20524000 41048.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31956e+03 2.39580e+04 1.80785e+04 1.79564e+02 3.39013e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56441e+04 -2.71382e+03 -2.59031e+05 6.09219e+02 -1.45566e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55036e+04 -9.00621e+04 6.95062e+05 2.97087e+02 -2.37209e+02 Constr. rmsd 3.02054e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20524999 vol min/aver 0.342! load imb.: force 11.4% pme mesh/force 1.082 Step Time 20525000 41050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48143e+03 2.43421e+04 1.78478e+04 1.92399e+02 3.40014e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53642e+04 -2.54803e+03 -2.58455e+05 5.72299e+02 -1.44803e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59158e+04 -8.88871e+04 6.95154e+05 2.99294e+02 2.29344e+02 Constr. rmsd 3.01909e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20525999 vol min/aver 0.350! load imb.: force 10.2% pme mesh/force 1.096 Step Time 20526000 41052.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41202e+03 2.44878e+04 1.80287e+04 1.71439e+02 3.44863e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54299e+04 -3.04979e+03 -2.57655e+05 5.99780e+02 -1.44126e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55352e+04 -8.85910e+04 6.95251e+05 2.97256e+02 -4.17959e+02 Constr. rmsd 2.87705e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20526999 vol min/aver 0.349! load imb.: force 15.1% pme mesh/force 1.102 Step Time 20527000 41054.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66418e+03 2.43511e+04 1.79421e+04 1.61317e+02 3.55132e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56381e+04 -1.66690e+03 -2.58956e+05 6.26033e+02 -1.43689e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58520e+04 -8.78368e+04 6.95297e+05 2.98952e+02 8.45512e+02 Constr. rmsd 3.04804e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20527999 vol min/aver 0.348! load imb.: force 11.8% pme mesh/force 1.081 Step Time 20528000 41056.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58387e+03 2.47398e+04 1.79665e+04 2.10069e+02 3.43766e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55537e+04 -2.32864e+03 -2.58577e+05 6.30009e+02 -1.43784e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55079e+04 -8.82761e+04 6.95326e+05 2.97110e+02 -1.56775e+02 Constr. rmsd 3.13173e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20528999 vol min/aver 0.340! load imb.: force 8.0% pme mesh/force 1.084 Step Time 20529000 41058.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49965e+03 2.45858e+04 1.79330e+04 2.25921e+02 3.29759e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56653e+04 -2.80725e+03 -2.58721e+05 6.18702e+02 -1.44702e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49145e+04 -8.97876e+04 6.95530e+05 2.93934e+02 -3.28108e+01 Constr. rmsd 2.90622e-06 DD step 20529999 vol min/aver 0.342 load imb.: force 12.8% pme mesh/force 1.111 Step Time 20530000 41060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42182e+03 2.44241e+04 1.77030e+04 1.49002e+02 3.41386e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58965e+04 -2.89856e+03 -2.58722e+05 6.33463e+02 -1.44979e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52007e+04 -8.97782e+04 6.95369e+05 2.95466e+02 -2.57327e+02 Constr. rmsd 2.95163e-06 DD step 20530999 vol min/aver 0.328 load imb.: force 11.4% pme mesh/force 1.120 Step Time 20531000 41062.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58389e+03 2.41475e+04 1.77323e+04 1.89413e+02 3.47805e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59053e+04 -2.28281e+03 -2.58913e+05 6.15405e+02 -1.44544e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59163e+04 -8.86280e+04 6.95303e+05 2.99296e+02 -6.03967e+01 Constr. rmsd 3.06155e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20531999 vol min/aver 0.325! load imb.: force 16.2% pme mesh/force 1.044 Step Time 20532000 41064.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37860e+03 2.42569e+04 1.76685e+04 1.93694e+02 3.47909e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59105e+04 -3.09311e+03 -2.57632e+05 6.57174e+02 -1.44181e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53940e+04 -8.87870e+04 6.95421e+05 2.96500e+02 3.89737e+02 Constr. rmsd 2.92444e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20532999 vol min/aver 0.323! load imb.: force 10.8% pme mesh/force 1.090 Step Time 20533000 41066.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39456e+03 2.41900e+04 1.78515e+04 2.20927e+02 3.44673e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57108e+04 -3.19706e+03 -2.57987e+05 6.55979e+02 -1.44714e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48097e+04 -8.99042e+04 6.95590e+05 2.93373e+02 -1.04630e+02 Constr. rmsd 3.02337e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20533999 vol min/aver 0.341! load imb.: force 10.3% pme mesh/force 1.096 Step Time 20534000 41068.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29613e+03 2.45428e+04 1.78445e+04 2.30031e+02 3.46801e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56431e+04 -2.77802e+03 -2.58320e+05 5.40075e+02 -1.44533e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51623e+04 -8.93709e+04 6.95605e+05 2.95260e+02 2.53279e+02 Constr. rmsd 2.92320e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20534999 vol min/aver 0.337! load imb.: force 9.0% pme mesh/force 1.076 Step Time 20535000 41070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48053e+03 2.43472e+04 1.78918e+04 2.15569e+02 3.34928e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55747e+04 -2.81832e+03 -2.58127e+05 5.93760e+02 -1.44493e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55530e+04 -8.89398e+04 6.95638e+05 2.97351e+02 -4.61233e+02 Constr. rmsd 3.06597e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20535999 vol min/aver 0.329! load imb.: force 9.4% pme mesh/force 1.092 Step Time 20536000 41072.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55828e+03 2.41836e+04 1.78448e+04 1.96142e+02 3.43608e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60129e+04 -1.82334e+03 -2.60614e+05 6.00748e+02 -1.45604e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53443e+04 -9.02601e+04 6.95658e+05 2.96235e+02 2.69304e+02 Constr. rmsd 2.85502e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20536999 vol min/aver 0.344! load imb.: force 10.2% pme mesh/force 1.104 Step Time 20537000 41074.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51583e+03 2.39671e+04 1.78053e+04 1.93316e+02 3.44237e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60280e+04 -2.60655e+03 -2.59198e+05 6.32095e+02 -1.45220e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47247e+04 -9.04956e+04 6.95714e+05 2.92918e+02 -1.89731e+02 Constr. rmsd 2.91662e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20537999 vol min/aver 0.340! load imb.: force 10.9% pme mesh/force 1.094 Step Time 20538000 41076.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47967e+03 2.44593e+04 1.80422e+04 1.77850e+02 3.39065e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58504e+04 -1.68527e+03 -2.59682e+05 5.84774e+02 -1.44382e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41155e+04 -9.02667e+04 6.95711e+05 2.89657e+02 3.81825e+02 Constr. rmsd 3.04547e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20538999 vol min/aver 0.342! load imb.: force 10.7% pme mesh/force 1.069 Step Time 20539000 41078.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49436e+03 2.42100e+04 1.78463e+04 1.87521e+02 3.44846e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56758e+04 -2.35849e+03 -2.58856e+05 5.76390e+02 -1.44776e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50107e+04 -8.97649e+04 6.95686e+05 2.94449e+02 2.56405e+02 Constr. rmsd 2.94005e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20539999 vol min/aver 0.348! load imb.: force 12.0% pme mesh/force 1.092 Step Time 20540000 41080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47451e+03 2.43379e+04 1.79181e+04 1.63500e+02 3.37757e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60024e+04 -2.58399e+03 -2.58868e+05 5.93327e+02 -1.44585e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45571e+04 -9.00279e+04 6.95857e+05 2.92021e+02 -3.19375e+01 Constr. rmsd 2.98774e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20540999 vol min/aver 0.338! load imb.: force 9.5% pme mesh/force 1.056 Step Time 20541000 41082.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46788e+03 2.43172e+04 1.75995e+04 1.85318e+02 3.37552e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60558e+04 -2.34872e+03 -2.59934e+05 6.16525e+02 -1.45665e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58124e+04 -8.98529e+04 6.95943e+05 2.98740e+02 7.86481e+01 Constr. rmsd 3.03946e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20541999 vol min/aver 0.341! load imb.: force 10.5% pme mesh/force 1.090 Step Time 20542000 41084.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45009e+03 2.42535e+04 1.78224e+04 1.88976e+02 3.43601e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59387e+04 -2.39688e+03 -2.59449e+05 5.92003e+02 -1.45164e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51170e+04 -9.00471e+04 6.96132e+05 2.95018e+02 3.83700e+02 Constr. rmsd 2.97175e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20542999 vol min/aver 0.322! load imb.: force 8.6% pme mesh/force 1.077 Step Time 20543000 41086.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59955e+03 2.45143e+04 1.77042e+04 1.85506e+02 3.42216e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57180e+04 -2.18211e+03 -2.58666e+05 5.90918e+02 -1.44113e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51111e+04 -8.90021e+04 6.95962e+05 2.94987e+02 7.94765e+01 Constr. rmsd 2.95173e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20543999 vol min/aver 0.344! load imb.: force 11.2% pme mesh/force 1.094 Step Time 20544000 41088.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44145e+03 2.41387e+04 1.77292e+04 1.77774e+02 3.44924e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58932e+04 -2.42335e+03 -2.58675e+05 5.69458e+02 -1.44699e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57490e+04 -8.89501e+04 6.95794e+05 2.98401e+02 3.15054e+02 Constr. rmsd 3.15836e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20544999 vol min/aver 0.346! load imb.: force 13.8% pme mesh/force 1.037 Step Time 20545000 41090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61581e+03 2.41979e+04 1.78704e+04 1.99347e+02 3.45512e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59902e+04 -2.18896e+03 -2.58868e+05 6.25601e+02 -1.44103e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61046e+04 -8.79981e+04 6.95777e+05 3.00304e+02 8.71861e+02 Constr. rmsd 2.96081e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20545999 vol min/aver 0.343! load imb.: force 12.3% pme mesh/force 1.078 Step Time 20546000 41092.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63184e+03 2.46610e+04 1.78870e+04 1.88967e+02 3.40038e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58113e+04 -1.79068e+03 -2.58910e+05 6.21768e+02 -1.43498e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57082e+04 -8.77903e+04 6.95842e+05 2.98182e+02 -7.36592e+01 Constr. rmsd 3.05554e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20546999 vol min/aver 0.329! load imb.: force 12.4% pme mesh/force 1.083 Step Time 20547000 41094.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49508e+03 2.44174e+04 1.78369e+04 2.05540e+02 3.43267e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59452e+04 -2.11616e+03 -2.58462e+05 6.42633e+02 -1.43603e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49227e+04 -8.86799e+04 6.95771e+05 2.93978e+02 1.61329e+01 Constr. rmsd 3.10575e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20547999 vol min/aver 0.318! load imb.: force 12.0% pme mesh/force 1.087 Step Time 20548000 41096.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56332e+03 2.45896e+04 1.78791e+04 2.02254e+02 3.48798e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58019e+04 -1.77819e+03 -2.59439e+05 6.19138e+02 -1.44074e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51397e+04 -8.89339e+04 6.95809e+05 2.95139e+02 -5.08595e+01 Constr. rmsd 2.98912e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20548999 vol min/aver 0.301! load imb.: force 10.8% pme mesh/force 1.095 Step Time 20549000 41098.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48827e+03 2.42348e+04 1.77725e+04 2.04024e+02 3.56278e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57828e+04 -2.12861e+03 -2.58793e+05 6.09267e+02 -1.44268e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43521e+04 -8.99155e+04 6.95899e+05 2.90924e+02 -5.36740e+01 Constr. rmsd 2.91230e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20549999 vol min/aver 0.295! load imb.: force 11.2% pme mesh/force 1.078 Step Time 20550000 41100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60778e+03 2.43867e+04 1.77862e+04 1.85092e+02 3.46593e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59063e+04 -2.72463e+03 -2.58469e+05 5.64245e+02 -1.44291e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52252e+04 -8.90660e+04 6.95968e+05 2.95597e+02 3.57448e+02 Constr. rmsd 3.17686e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20550999 vol min/aver 0.318! load imb.: force 10.8% pme mesh/force 1.089 Step Time 20551000 41102.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58727e+03 2.47275e+04 1.77120e+04 2.12527e+02 3.37693e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57894e+04 -2.57918e+03 -2.58689e+05 5.83275e+02 -1.44279e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48777e+04 -8.94013e+04 6.96144e+05 2.93737e+02 -2.37450e+02 Constr. rmsd 3.08283e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20551999 vol min/aver 0.329! load imb.: force 10.1% pme mesh/force 1.104 Step Time 20552000 41104.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43443e+03 2.44163e+04 1.78780e+04 1.59403e+02 3.50324e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58238e+04 -2.24160e+03 -2.58965e+05 5.86966e+02 -1.44405e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52133e+04 -8.91913e+04 6.96070e+05 2.95533e+02 9.91580e+01 Constr. rmsd 3.02652e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20552999 vol min/aver 0.331! load imb.: force 9.0% pme mesh/force 1.105 Step Time 20553000 41106.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39339e+03 2.46211e+04 1.78462e+04 1.98691e+02 3.40559e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57295e+04 -2.58084e+03 -2.57989e+05 6.10343e+02 -1.43765e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55897e+04 -8.81749e+04 6.96074e+05 2.97548e+02 -1.15357e+02 Constr. rmsd 2.95415e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20553999 vol min/aver 0.348! load imb.: force 9.9% pme mesh/force 1.102 Step Time 20554000 41108.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40659e+03 2.43587e+04 1.77168e+04 1.91233e+02 3.41781e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58621e+04 -2.17051e+03 -2.58987e+05 5.83143e+02 -1.44621e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55355e+04 -8.90858e+04 6.96177e+05 2.97258e+02 3.99207e+02 Constr. rmsd 2.93453e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20554999 vol min/aver 0.362! load imb.: force 11.0% pme mesh/force 1.129 Step Time 20555000 41110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35758e+03 2.44901e+04 1.75176e+04 1.79446e+02 3.45842e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59574e+04 -2.73684e+03 -2.58427e+05 6.10497e+02 -1.44592e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49750e+04 -8.96173e+04 6.96116e+05 2.94258e+02 3.65673e+02 Constr. rmsd 2.99278e-06 DD step 20555999 vol min/aver 0.342 load imb.: force 11.7% pme mesh/force 1.098 Step Time 20556000 41112.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47443e+03 2.43629e+04 1.76936e+04 1.90290e+02 3.39531e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57940e+04 -2.20715e+03 -2.59637e+05 6.42302e+02 -1.45291e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53259e+04 -8.99653e+04 6.96179e+05 2.96136e+02 -1.33550e+02 Constr. rmsd 2.97124e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20556999 vol min/aver 0.331! load imb.: force 9.8% pme mesh/force 1.127 Step Time 20557000 41114.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40172e+03 2.41393e+04 1.77438e+04 1.42276e+02 3.37778e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59623e+04 -2.23396e+03 -2.59959e+05 6.30261e+02 -1.45795e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46899e+04 -9.11054e+04 6.96398e+05 2.92732e+02 -2.81722e+01 Constr. rmsd 2.94821e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20557999 vol min/aver 0.344! load imb.: force 9.2% pme mesh/force 1.105 Step Time 20558000 41116.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42441e+03 2.42714e+04 1.77543e+04 1.94427e+02 3.27979e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56807e+04 -2.26345e+03 -2.59391e+05 6.38771e+02 -1.45411e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46961e+04 -9.07148e+04 6.96483e+05 2.92765e+02 -1.95399e+02 Constr. rmsd 2.95261e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20558999 vol min/aver 0.359! load imb.: force 9.8% pme mesh/force 1.112 Step Time 20559000 41118.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42824e+03 2.41839e+04 1.78816e+04 1.82401e+02 3.36624e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53710e+04 -1.81167e+03 -2.59583e+05 5.85251e+02 -1.45396e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47329e+04 -9.06634e+04 6.96473e+05 2.92962e+02 1.51565e+02 Constr. rmsd 3.11776e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20559999 vol min/aver 0.355! load imb.: force 13.0% pme mesh/force 1.091 Step Time 20560000 41120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31933e+03 2.40600e+04 1.79778e+04 1.91562e+02 3.38829e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57376e+04 -2.16734e+03 -2.59206e+05 6.22381e+02 -1.45076e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49142e+04 -9.01622e+04 6.96595e+05 2.93932e+02 -9.19144e+01 Constr. rmsd 2.92217e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20560999 vol min/aver 0.346! load imb.: force 12.1% pme mesh/force 1.116 Step Time 20561000 41122.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49298e+03 2.44923e+04 1.77704e+04 1.64711e+02 3.36659e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56471e+04 -2.65864e+03 -2.58586e+05 6.64415e+02 -1.44647e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55036e+04 -8.91430e+04 6.96649e+05 2.97087e+02 -8.48753e+01 Constr. rmsd 3.08009e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20561999 vol min/aver 0.353! load imb.: force 9.4% pme mesh/force 1.155 Step Time 20562000 41124.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57542e+03 2.44089e+04 1.77802e+04 1.51374e+02 3.36464e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56625e+04 -2.30967e+03 -2.58761e+05 6.17608e+02 -1.44510e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53970e+04 -8.91132e+04 6.96567e+05 2.96517e+02 -2.18496e+02 Constr. rmsd 2.99090e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20562999 vol min/aver 0.350! load imb.: force 11.5% pme mesh/force 1.140 Step Time 20563000 41126.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41147e+03 2.39531e+04 1.78024e+04 1.57203e+02 3.42516e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59107e+04 -2.48683e+03 -2.59003e+05 5.97420e+02 -1.45233e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52877e+04 -8.99451e+04 6.96493e+05 2.95932e+02 -4.93434e+00 Constr. rmsd 3.05921e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20563999 vol min/aver 0.331! load imb.: force 11.5% pme mesh/force 1.081 Step Time 20564000 41128.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60994e+03 2.43413e+04 1.76964e+04 1.54090e+02 3.38699e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60522e+04 -2.29191e+03 -2.58839e+05 5.43482e+02 -1.44347e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45544e+04 -8.97921e+04 6.96665e+05 2.92007e+02 -2.83845e+02 Constr. rmsd 2.95749e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20564999 vol min/aver 0.357! load imb.: force 10.4% pme mesh/force 1.058 Step Time 20565000 41130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49010e+03 2.43733e+04 1.78517e+04 1.81598e+02 3.49173e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58995e+04 -1.77166e+03 -2.59486e+05 5.81220e+02 -1.44388e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55458e+04 -8.88426e+04 6.96681e+05 2.97313e+02 1.81303e+02 Constr. rmsd 3.08541e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20565999 vol min/aver 0.347! load imb.: force 18.1% pme mesh/force 1.100 Step Time 20566000 41132.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47543e+03 2.39616e+04 1.78577e+04 1.76402e+02 3.36316e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58153e+04 -2.48026e+03 -2.58335e+05 6.06776e+02 -1.44559e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52236e+04 -8.93350e+04 6.96589e+05 2.95588e+02 1.37030e+02 Constr. rmsd 3.09439e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20566999 vol min/aver 0.344! load imb.: force 10.7% pme mesh/force 1.086 Step Time 20567000 41134.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50080e+03 2.44871e+04 1.79375e+04 1.86150e+02 3.56894e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58839e+04 -2.12523e+03 -2.59085e+05 6.15536e+02 -1.44030e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57745e+04 -8.82554e+04 6.96627e+05 2.98537e+02 3.15463e+02 Constr. rmsd 3.05992e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20567999 vol min/aver 0.347! load imb.: force 11.7% pme mesh/force 1.067 Step Time 20568000 41136.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35817e+03 2.43377e+04 1.79292e+04 1.91701e+02 3.49773e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58586e+04 -2.20938e+03 -2.58866e+05 6.43214e+02 -1.44259e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49776e+04 -8.92811e+04 6.96600e+05 2.94272e+02 3.92068e+02 Constr. rmsd 3.02223e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20568999 vol min/aver 0.357! load imb.: force 15.3% pme mesh/force 1.073 Step Time 20569000 41138.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46061e+03 2.38943e+04 1.79035e+04 1.79645e+02 3.53511e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58672e+04 -2.29061e+03 -2.59198e+05 5.85914e+02 -1.45063e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50012e+04 -9.00615e+04 6.96611e+05 2.94398e+02 2.41812e+02 Constr. rmsd 3.00838e-06 DD step 20569999 vol min/aver 0.349 load imb.: force 11.5% pme mesh/force 1.071 Step Time 20570000 41140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41482e+03 2.40401e+04 1.79573e+04 1.59058e+02 3.33187e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57930e+04 -2.49110e+03 -2.58197e+05 6.35370e+02 -1.44356e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49529e+04 -8.94035e+04 6.96687e+05 2.94140e+02 -5.67968e+02 Constr. rmsd 2.94455e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20570999 vol min/aver 0.342! load imb.: force 11.6% pme mesh/force 1.058 Step Time 20571000 41142.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40175e+03 2.44191e+04 1.77858e+04 2.15926e+02 3.35156e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58071e+04 -2.00461e+03 -2.58858e+05 6.12938e+02 -1.44268e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61550e+04 -8.81131e+04 6.96765e+05 3.00574e+02 -4.47374e+01 Constr. rmsd 3.00111e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20571999 vol min/aver 0.336! load imb.: force 12.8% pme mesh/force 1.093 Step Time 20572000 41144.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55050e+03 2.41064e+04 1.77584e+04 2.06393e+02 3.40751e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58510e+04 -2.43706e+03 -2.58107e+05 6.58752e+02 -1.44005e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55407e+04 -8.84644e+04 6.96717e+05 2.97286e+02 -1.44418e+02 Constr. rmsd 3.01629e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20572999 vol min/aver 0.341! load imb.: force 9.7% pme mesh/force 1.113 Step Time 20573000 41146.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58754e+03 2.43910e+04 1.78468e+04 1.89372e+02 3.36918e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59200e+04 -2.64305e+03 -2.57825e+05 6.04617e+02 -1.43560e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49232e+04 -8.86364e+04 6.96824e+05 2.93980e+02 -2.74299e+01 Constr. rmsd 3.06580e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20573999 vol min/aver 0.343! load imb.: force 8.5% pme mesh/force 1.066 Step Time 20574000 41148.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47361e+03 2.40844e+04 1.78169e+04 1.99048e+02 3.59196e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57846e+04 -2.51468e+03 -2.58438e+05 6.21652e+02 -1.44380e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47518e+04 -8.96284e+04 6.97049e+05 2.93063e+02 5.35097e+02 Constr. rmsd 2.90729e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20574999 vol min/aver 0.349! load imb.: force 10.2% pme mesh/force 1.084 Step Time 20575000 41150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57685e+03 2.42604e+04 1.78053e+04 2.38708e+02 3.39452e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56296e+04 -2.50167e+03 -2.58287e+05 5.72651e+02 -1.44311e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56351e+04 -8.86757e+04 6.97107e+05 2.97791e+02 -1.55171e+02 Constr. rmsd 2.99510e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20575999 vol min/aver 0.342! load imb.: force 10.0% pme mesh/force 1.091 Step Time 20576000 41152.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42494e+03 2.41626e+04 1.78174e+04 1.84434e+02 3.43117e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56070e+04 -2.75637e+03 -2.58397e+05 5.72971e+02 -1.44953e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54449e+04 -8.95082e+04 6.97026e+05 2.96773e+02 2.46406e+02 Constr. rmsd 2.97651e-06 Writing checkpoint, step 20576800 at Thu Mar 9 16:35:43 2023 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20576999 vol min/aver 0.342! load imb.: force 10.2% pme mesh/force 1.080 Step Time 20577000 41154.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32197e+03 2.45157e+04 1.78279e+04 2.10512e+02 3.60709e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58029e+04 -2.06658e+03 -2.59332e+05 6.34611e+02 -1.44478e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54148e+04 -8.90632e+04 6.97068e+05 2.96612e+02 3.60624e+02 Constr. rmsd 3.06157e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20577999 vol min/aver 0.337! load imb.: force 9.3% pme mesh/force 1.096 Step Time 20578000 41156.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43755e+03 2.42002e+04 1.78462e+04 1.83321e+02 3.52983e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58387e+04 -2.61789e+03 -2.58155e+05 6.26849e+02 -1.44110e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49508e+04 -8.91592e+04 6.97155e+05 2.94128e+02 4.88897e+01 Constr. rmsd 2.97547e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20578999 vol min/aver 0.333! load imb.: force 9.2% pme mesh/force 1.125 Step Time 20579000 41158.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32313e+03 2.39830e+04 1.78303e+04 2.38277e+02 3.51141e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60998e+04 -2.51353e+03 -2.58728e+05 5.98323e+02 -1.44657e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53747e+04 -8.92823e+04 6.97079e+05 2.96397e+02 3.36371e+02 Constr. rmsd 2.92688e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20579999 vol min/aver 0.337! load imb.: force 7.3% pme mesh/force 1.121 Step Time 20580000 41160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44436e+03 2.40116e+04 1.78589e+04 1.94553e+02 3.48243e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58205e+04 -3.19173e+03 -2.58113e+05 6.40124e+02 -1.44853e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51976e+04 -8.96550e+04 6.97264e+05 2.95449e+02 -3.28177e+02 Constr. rmsd 3.05125e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20580999 vol min/aver 0.341! load imb.: force 16.7% pme mesh/force 1.081 Step Time 20581000 41162.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42198e+03 2.46905e+04 1.77379e+04 1.49269e+02 3.24753e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58295e+04 -2.17728e+03 -2.59089e+05 6.37937e+02 -1.44552e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44927e+04 -9.00592e+04 6.97347e+05 2.91676e+02 -4.46795e+02 Constr. rmsd 2.95254e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20581999 vol min/aver 0.312! load imb.: force 10.6% pme mesh/force 1.078 Step Time 20582000 41164.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44795e+03 2.40629e+04 1.78348e+04 1.88633e+02 3.39160e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59140e+04 -2.28123e+03 -2.59749e+05 5.86951e+02 -1.45603e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42248e+04 -9.13785e+04 6.97255e+05 2.90242e+02 -2.43309e+02 Constr. rmsd 2.98937e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20582999 vol min/aver 0.331! load imb.: force 12.6% pme mesh/force 1.074 Step Time 20583000 41166.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50732e+03 2.41585e+04 1.77683e+04 1.71905e+02 3.46092e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60998e+04 -1.92905e+03 -2.59905e+05 6.01761e+02 -1.45066e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47983e+04 -9.02675e+04 6.97171e+05 2.93312e+02 -1.87032e+02 Constr. rmsd 2.88117e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20583999 vol min/aver 0.325! load imb.: force 12.3% pme mesh/force 1.067 Step Time 20584000 41168.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57792e+03 2.44505e+04 1.79049e+04 1.68335e+02 3.41046e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57574e+04 -1.84833e+03 -2.59276e+05 6.35297e+02 -1.44220e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45283e+04 -8.96912e+04 6.97254e+05 2.91867e+02 -1.52542e+02 Constr. rmsd 3.00119e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20584999 vol min/aver 0.343! load imb.: force 10.6% pme mesh/force 1.105 Step Time 20585000 41170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44480e+03 2.44726e+04 1.78282e+04 1.63271e+02 3.41290e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59803e+04 -2.29787e+03 -2.58450e+05 5.88370e+02 -1.43858e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59652e+04 -8.78926e+04 6.97310e+05 2.99558e+02 -1.14049e+02 Constr. rmsd 3.18909e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20585999 vol min/aver 0.337! load imb.: force 10.9% pme mesh/force 1.077 Step Time 20586000 41172.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53469e+03 2.40672e+04 1.79767e+04 2.01248e+02 3.38469e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58103e+04 -1.90205e+03 -2.59286e+05 6.77516e+02 -1.44535e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51959e+04 -8.93396e+04 6.97217e+05 2.95440e+02 -7.01454e+01 Constr. rmsd 3.13103e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20586999 vol min/aver 0.344! load imb.: force 11.2% pme mesh/force 1.100 Step Time 20587000 41174.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58125e+03 2.45915e+04 1.78243e+04 1.80768e+02 3.40461e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56112e+04 -2.20993e+03 -2.59319e+05 6.70520e+02 -1.44665e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56094e+04 -8.90557e+04 6.97244e+05 2.97654e+02 -2.51281e+02 Constr. rmsd 2.96021e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20587999 vol min/aver 0.354! load imb.: force 11.0% pme mesh/force 1.080 Step Time 20588000 41176.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62558e+03 2.43012e+04 1.79086e+04 2.00553e+02 3.39681e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57268e+04 -2.19570e+03 -2.58321e+05 5.83711e+02 -1.43773e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51464e+04 -8.86271e+04 6.97302e+05 2.95175e+02 -2.32320e+02 Constr. rmsd 2.99285e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20588999 vol min/aver 0.327! load imb.: force 11.6% pme mesh/force 1.065 Step Time 20589000 41178.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41255e+03 2.43189e+04 1.80238e+04 1.76076e+02 3.44575e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58140e+04 -1.99021e+03 -2.58300e+05 6.53598e+02 -1.43445e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57920e+04 -8.76534e+04 6.97237e+05 2.98631e+02 2.35708e+02 Constr. rmsd 3.04691e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20589999 vol min/aver 0.344! load imb.: force 10.3% pme mesh/force 1.140 Step Time 20590000 41180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41665e+03 2.41539e+04 1.80757e+04 2.28986e+02 3.38632e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59033e+04 -2.04676e+03 -2.58835e+05 6.09862e+02 -1.44107e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53674e+04 -8.87392e+04 6.97406e+05 2.96358e+02 -2.89097e+02 Constr. rmsd 2.94641e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20590999 vol min/aver 0.337! load imb.: force 10.7% pme mesh/force 1.104 Step Time 20591000 41182.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56002e+03 2.45727e+04 1.78195e+04 1.65566e+02 3.43351e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60766e+04 -2.36919e+03 -2.58460e+05 6.34003e+02 -1.43567e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62759e+04 -8.72910e+04 6.97444e+05 3.01221e+02 -1.72035e+01 Constr. rmsd 3.09171e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20591999 vol min/aver 0.348! load imb.: force 14.3% pme mesh/force 1.037 Step Time 20592000 41184.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52506e+03 2.46109e+04 1.79063e+04 1.99644e+02 3.50197e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59017e+04 -2.23540e+03 -2.58754e+05 6.06322e+02 -1.43737e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53406e+04 -8.83968e+04 6.97505e+05 2.96215e+02 6.86933e+01 Constr. rmsd 2.99018e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20592999 vol min/aver 0.335! load imb.: force 13.0% pme mesh/force 1.098 Step Time 20593000 41186.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38369e+03 2.48050e+04 1.78067e+04 1.86498e+02 3.39976e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59862e+04 -2.33463e+03 -2.58727e+05 6.52446e+02 -1.43841e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56450e+04 -8.81963e+04 6.97646e+05 2.97844e+02 5.02406e+02 Constr. rmsd 2.94337e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20593999 vol min/aver 0.333! load imb.: force 9.4% pme mesh/force 1.085 Step Time 20594000 41188.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22688e+03 2.43208e+04 1.81159e+04 1.71916e+02 3.61418e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60013e+04 -2.22279e+03 -2.59402e+05 6.13658e+02 -1.44560e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49978e+04 -8.95626e+04 6.97599e+05 2.94380e+02 3.19072e+01 Constr. rmsd 2.92309e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20594999 vol min/aver 0.344! load imb.: force 10.0% pme mesh/force 1.083 Step Time 20595000 41190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36402e+03 2.42167e+04 1.79529e+04 1.40115e+02 3.54296e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59241e+04 -2.22045e+03 -2.58948e+05 6.35376e+02 -1.44392e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53767e+04 -8.90152e+04 6.97627e+05 2.96408e+02 5.69247e+02 Constr. rmsd 2.99636e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20595999 vol min/aver 0.355! load imb.: force 11.4% pme mesh/force 1.068 Step Time 20596000 41192.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59006e+03 2.46348e+04 1.78923e+04 2.09755e+02 3.43890e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59457e+04 -2.86457e+03 -2.58198e+05 6.35378e+02 -1.43716e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48117e+04 -8.89039e+04 6.97856e+05 2.93384e+02 -4.03904e+02 Constr. rmsd 3.01458e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20596999 vol min/aver 0.370! load imb.: force 9.7% pme mesh/force 1.096 Step Time 20597000 41194.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44609e+03 2.41705e+04 1.78089e+04 2.08545e+02 3.45661e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57526e+04 -1.79572e+03 -2.59218e+05 5.98033e+02 -1.44572e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52478e+04 -8.93245e+04 6.97825e+05 2.95718e+02 1.76490e+02 Constr. rmsd 2.94622e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20597999 vol min/aver 0.357! load imb.: force 10.0% pme mesh/force 1.053 Step Time 20598000 41196.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44788e+03 2.41694e+04 1.77851e+04 1.82504e+02 3.27206e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57168e+04 -2.16596e+03 -2.59485e+05 5.62715e+02 -1.45515e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50551e+04 -9.04595e+04 6.97804e+05 2.94686e+02 2.69817e+02 Constr. rmsd 3.01337e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20598999 vol min/aver 0.348! load imb.: force 11.4% pme mesh/force 1.085 Step Time 20599000 41198.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48526e+03 2.42802e+04 1.79770e+04 2.01271e+02 3.42024e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56265e+04 -2.25313e+03 -2.58746e+05 6.11844e+02 -1.44397e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48896e+04 -8.95073e+04 6.97853e+05 2.93801e+02 -3.49913e+02 Constr. rmsd 2.98402e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20599999 vol min/aver 0.342! load imb.: force 11.3% pme mesh/force 1.057 Step Time 20600000 41200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33214e+03 2.44721e+04 1.76134e+04 1.72682e+02 3.38253e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60015e+04 -2.09161e+03 -2.59648e+05 5.80838e+02 -1.45184e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53899e+04 -8.97941e+04 6.97936e+05 2.96478e+02 -2.79935e+02 Constr. rmsd 2.97549e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20600999 vol min/aver 0.336! load imb.: force 12.2% pme mesh/force 1.081 Step Time 20601000 41202.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48914e+03 2.41643e+04 1.77128e+04 1.63538e+02 3.39020e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60937e+04 -2.16322e+03 -2.60281e+05 6.12528e+02 -1.45818e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50932e+04 -9.07248e+04 6.98043e+05 2.94890e+02 -1.53097e+02 Constr. rmsd 2.90945e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20601999 vol min/aver 0.315! load imb.: force 9.5% pme mesh/force 1.074 Step Time 20602000 41204.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69730e+03 2.43176e+04 1.78695e+04 1.79169e+02 3.39489e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56900e+04 -3.00658e+03 -2.58665e+05 6.34408e+02 -1.44889e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51186e+04 -8.97702e+04 6.98130e+05 2.95026e+02 -1.88533e+02 Constr. rmsd 3.07814e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20602999 vol min/aver 0.335! load imb.: force 13.5% pme mesh/force 1.083 Step Time 20603000 41206.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67850e+03 2.44873e+04 1.76990e+04 1.98952e+02 3.47697e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60272e+04 -2.53613e+03 -2.58955e+05 5.97478e+02 -1.44325e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52727e+04 -8.90526e+04 6.98124e+05 2.95851e+02 -6.04283e+01 Constr. rmsd 2.93175e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20603999 vol min/aver 0.345! load imb.: force 11.5% pme mesh/force 1.110 Step Time 20604000 41208.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39776e+03 2.43814e+04 1.77965e+04 2.03618e+02 3.40093e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58404e+04 -2.72032e+03 -2.58271e+05 5.91983e+02 -1.44379e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55045e+04 -8.88741e+04 6.97984e+05 2.97092e+02 5.50366e+01 Constr. rmsd 3.23821e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20604999 vol min/aver 0.356! load imb.: force 9.3% pme mesh/force 1.086 Step Time 20605000 41210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56952e+03 2.44489e+04 1.78950e+04 2.10139e+02 3.34386e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59500e+04 -3.27642e+03 -2.57679e+05 6.14342e+02 -1.43924e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56287e+04 -8.82954e+04 6.98056e+05 2.97757e+02 -3.16224e+02 Constr. rmsd 3.07122e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20605999 vol min/aver 0.335! load imb.: force 10.5% pme mesh/force 1.091 Step Time 20606000 41212.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68410e+03 2.44925e+04 1.79132e+04 1.84905e+02 3.45582e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59733e+04 -2.54604e+03 -2.58151e+05 6.18754e+02 -1.43375e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58250e+04 -8.75496e+04 6.98136e+05 2.98807e+02 -7.62663e+01 Constr. rmsd 2.87987e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20606999 vol min/aver 0.340! load imb.: force 9.5% pme mesh/force 1.067 Step Time 20607000 41214.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59267e+03 2.43203e+04 1.79808e+04 1.69260e+02 3.51260e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61381e+04 -3.44788e+03 -2.57278e+05 6.13840e+02 -1.43398e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61789e+04 -8.72190e+04 6.98007e+05 3.00702e+02 -1.62848e+02 Constr. rmsd 3.03573e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20607999 vol min/aver 0.326! load imb.: force 9.9% pme mesh/force 1.078 Step Time 20608000 41216.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60713e+03 2.45602e+04 1.79017e+04 2.14235e+02 3.46587e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61207e+04 -3.12673e+03 -2.57458e+05 5.82716e+02 -1.43132e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50793e+04 -8.80528e+04 6.98118e+05 2.94816e+02 -9.18868e+01 Constr. rmsd 2.79963e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20608999 vol min/aver 0.354! load imb.: force 11.0% pme mesh/force 1.084 Step Time 20609000 41218.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44847e+03 2.41651e+04 1.79228e+04 1.82253e+02 3.49061e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59423e+04 -3.12013e+03 -2.57832e+05 6.43444e+02 -1.44157e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57513e+04 -8.84054e+04 6.98170e+05 2.98413e+02 -6.01824e+01 Constr. rmsd 2.87912e-06 DD step 20609999 vol min/aver 0.355 load imb.: force 13.7% pme mesh/force 1.047 Step Time 20610000 41220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63719e+03 2.43853e+04 1.78954e+04 1.84781e+02 3.45610e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59406e+04 -2.78200e+03 -2.57983e+05 6.30053e+02 -1.43636e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51930e+04 -8.84429e+04 6.98293e+05 2.95425e+02 -2.57393e+02 Constr. rmsd 2.89312e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20610999 vol min/aver 0.343! load imb.: force 12.1% pme mesh/force 1.080 Step Time 20611000 41222.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66315e+03 2.40834e+04 1.78603e+04 1.78022e+02 3.52131e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59238e+04 -2.48275e+03 -2.58605e+05 6.11963e+02 -1.44246e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44790e+04 -8.97670e+04 6.98272e+05 2.91603e+02 -2.29423e+02 Constr. rmsd 2.89037e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20611999 vol min/aver 0.355! load imb.: force 7.9% pme mesh/force 1.097 Step Time 20612000 41224.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62807e+03 2.43818e+04 1.78410e+04 1.57843e+02 3.42547e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58572e+04 -1.73396e+03 -2.59899e+05 6.19565e+02 -1.44722e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52842e+04 -8.94383e+04 6.98291e+05 2.95913e+02 9.82048e+01 Constr. rmsd 2.94997e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20612999 vol min/aver 0.355! load imb.: force 8.4% pme mesh/force 1.092 Step Time 20613000 41226.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41244e+03 2.42407e+04 1.79062e+04 1.61733e+02 3.54798e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59149e+04 -2.47529e+03 -2.59469e+05 6.06786e+02 -1.45153e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55844e+04 -8.95687e+04 6.98396e+05 2.97520e+02 -7.00773e+00 Constr. rmsd 3.02670e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20613999 vol min/aver 0.335! load imb.: force 19.9% pme mesh/force 1.022 Step Time 20614000 41228.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57710e+03 2.44064e+04 1.80813e+04 1.74025e+02 3.57929e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62932e+04 -2.52031e+03 -2.58365e+05 6.09972e+02 -1.43164e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51736e+04 -8.79902e+04 6.98532e+05 2.95321e+02 8.49311e+02 Constr. rmsd 3.03806e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20614999 vol min/aver 0.326! load imb.: force 10.8% pme mesh/force 1.040 Step Time 20615000 41230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51932e+03 2.41739e+04 1.78981e+04 1.80754e+02 3.47876e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56585e+04 -2.10948e+03 -2.58880e+05 6.09610e+02 -1.44471e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54612e+04 -8.90096e+04 6.98524e+05 2.96860e+02 1.14594e+02 Constr. rmsd 3.03111e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20615999 vol min/aver 0.320! load imb.: force 8.3% pme mesh/force 1.069 Step Time 20616000 41232.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56429e+03 2.40477e+04 1.79769e+04 1.91469e+02 3.50517e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58867e+04 -2.56189e+03 -2.58363e+05 6.22473e+02 -1.44131e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53986e+04 -8.87320e+04 6.98465e+05 2.96525e+02 -1.56916e+02 Constr. rmsd 3.04475e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20616999 vol min/aver 0.309! load imb.: force 10.4% pme mesh/force 1.094 Step Time 20617000 41234.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49682e+03 2.40107e+04 1.78952e+04 1.88563e+02 3.47991e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58625e+04 -2.84374e+03 -2.57824e+05 6.57583e+02 -1.44076e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56638e+04 -8.84126e+04 6.98553e+05 2.97945e+02 -9.65483e+01 Constr. rmsd 3.13416e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20617999 vol min/aver 0.317! load imb.: force 10.1% pme mesh/force 1.120 Step Time 20618000 41236.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45832e+03 2.39315e+04 1.79777e+04 1.78096e+02 3.38149e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59020e+04 -2.68812e+03 -2.59049e+05 6.33597e+02 -1.45274e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50328e+04 -9.02415e+04 6.98722e+05 2.94567e+02 1.54494e+02 Constr. rmsd 3.01612e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20618999 vol min/aver 0.329! load imb.: force 15.1% pme mesh/force 1.129 Step Time 20619000 41238.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53231e+03 2.39962e+04 1.78901e+04 1.78017e+02 3.42830e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59951e+04 -2.22162e+03 -2.58974e+05 5.94378e+02 -1.44582e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51178e+04 -8.94637e+04 6.98732e+05 2.95022e+02 4.94468e+00 Constr. rmsd 3.03037e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20619999 vol min/aver 0.335! load imb.: force 9.2% pme mesh/force 1.103 Step Time 20620000 41240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53664e+03 2.44871e+04 1.78423e+04 1.71105e+02 3.41969e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58873e+04 -2.49737e+03 -2.58883e+05 5.85799e+02 -1.44450e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47823e+04 -8.96679e+04 6.98780e+05 2.93226e+02 1.08048e+02 Constr. rmsd 2.89885e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20620999 vol min/aver 0.323! load imb.: force 9.6% pme mesh/force 1.097 Step Time 20621000 41242.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54192e+03 2.46231e+04 1.79491e+04 2.04911e+02 3.45434e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57128e+04 -2.80438e+03 -2.58869e+05 5.61486e+02 -1.44625e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54449e+04 -8.91804e+04 6.98896e+05 2.96773e+02 8.39950e+01 Constr. rmsd 2.91766e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20621999 vol min/aver 0.324! load imb.: force 12.4% pme mesh/force 1.135 Step Time 20622000 41244.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53523e+03 2.40627e+04 1.78855e+04 2.08675e+02 3.47707e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60208e+04 -2.35506e+03 -2.58730e+05 5.99527e+02 -1.44295e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53480e+04 -8.89471e+04 6.98839e+05 2.96254e+02 -4.28039e+01 Constr. rmsd 3.00458e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20622999 vol min/aver 0.325! load imb.: force 12.9% pme mesh/force 1.052 Step Time 20623000 41246.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51995e+03 2.40190e+04 1.78693e+04 1.79315e+02 3.44285e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59632e+04 -2.40619e+03 -2.58556e+05 6.67030e+02 -1.44302e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48533e+04 -8.94482e+04 6.98769e+05 2.93606e+02 1.25252e+02 Constr. rmsd 2.92865e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20623999 vol min/aver 0.330! load imb.: force 9.6% pme mesh/force 1.094 Step Time 20624000 41248.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50382e+03 2.43085e+04 1.79446e+04 1.80552e+02 3.41991e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60478e+04 -2.27804e+03 -2.58453e+05 6.51780e+02 -1.43674e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54562e+04 -8.82181e+04 6.98665e+05 2.96834e+02 -3.34630e+02 Constr. rmsd 3.07513e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20624999 vol min/aver 0.326! load imb.: force 9.9% pme mesh/force 1.077 Step Time 20625000 41250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50324e+03 2.42640e+04 1.82367e+04 1.97885e+02 3.52959e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59756e+04 -2.18522e+03 -2.59424e+05 6.12350e+02 -1.44290e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53156e+04 -8.89747e+04 6.98794e+05 2.96081e+02 4.50813e+02 Constr. rmsd 2.95138e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20625999 vol min/aver 0.286! load imb.: force 11.1% pme mesh/force 1.095 Step Time 20626000 41252.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44630e+03 2.43954e+04 1.79702e+04 1.80037e+02 3.61807e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59375e+04 -1.40864e+03 -2.59803e+05 5.77271e+02 -1.44087e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54797e+04 -8.86069e+04 6.99023e+05 2.96959e+02 6.98854e+02 Constr. rmsd 2.88741e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20626999 vol min/aver 0.289! load imb.: force 8.5% pme mesh/force 1.097 Step Time 20627000 41254.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52853e+03 2.42263e+04 1.78590e+04 1.71321e+02 3.37520e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59244e+04 -2.69333e+03 -2.58932e+05 5.84575e+02 -1.44956e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48662e+04 -9.00898e+04 6.99166e+05 2.93675e+02 -3.11231e+02 Constr. rmsd 2.88806e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20627999 vol min/aver 0.302! load imb.: force 11.2% pme mesh/force 1.097 Step Time 20628000 41256.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66786e+03 2.40037e+04 1.77778e+04 2.24332e+02 3.49777e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59948e+04 -2.27288e+03 -2.59678e+05 6.21469e+02 -1.45163e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55484e+04 -8.96150e+04 6.99112e+05 2.97327e+02 4.53668e+02 Constr. rmsd 3.01342e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20628999 vol min/aver 0.293! load imb.: force 8.6% pme mesh/force 1.114 Step Time 20629000 41258.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62916e+03 2.47120e+04 1.77515e+04 1.74331e+02 3.26350e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58532e+04 -2.61783e+03 -2.59048e+05 6.04421e+02 -1.44678e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55018e+04 -8.91759e+04 6.99212e+05 2.97077e+02 -2.26124e+02 Constr. rmsd 3.05025e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20629999 vol min/aver 0.293! load imb.: force 11.9% pme mesh/force 1.110 Step Time 20630000 41260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70159e+03 2.43200e+04 1.79338e+04 1.79765e+02 3.46675e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59773e+04 -2.50131e+03 -2.58463e+05 5.96309e+02 -1.43789e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47800e+04 -8.90088e+04 6.99204e+05 2.93214e+02 1.08637e+02 Constr. rmsd 3.05556e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20630999 vol min/aver 0.314! load imb.: force 11.0% pme mesh/force 1.062 Step Time 20631000 41262.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44670e+03 2.44498e+04 1.79732e+04 2.03499e+02 3.45551e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61959e+04 -2.10847e+03 -2.59509e+05 6.09137e+02 -1.44284e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46130e+04 -8.96708e+04 6.99433e+05 2.92320e+02 4.45059e+02 Constr. rmsd 2.99590e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20631999 vol min/aver 0.315! load imb.: force 13.2% pme mesh/force 1.098 Step Time 20632000 41264.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46526e+03 2.49452e+04 1.78567e+04 1.75880e+02 3.35497e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60299e+04 -2.67084e+03 -2.58844e+05 6.12524e+02 -1.44074e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52872e+04 -8.87872e+04 6.99218e+05 2.95929e+02 -2.28015e+02 Constr. rmsd 3.05043e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20632999 vol min/aver 0.340! load imb.: force 9.3% pme mesh/force 1.101 Step Time 20633000 41266.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41805e+03 2.42357e+04 1.78784e+04 2.04442e+02 3.36239e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62572e+04 -2.44029e+03 -2.59366e+05 6.31128e+02 -1.44819e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57877e+04 -8.90309e+04 6.99389e+05 2.98608e+02 5.21509e+01 Constr. rmsd 3.20202e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20633999 vol min/aver 0.329! load imb.: force 9.3% pme mesh/force 1.126 Step Time 20634000 41268.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52293e+03 2.45253e+04 1.78674e+04 2.23425e+02 3.40038e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64355e+04 -2.30932e+03 -2.58734e+05 6.13767e+02 -1.43454e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62252e+04 -8.72292e+04 6.99295e+05 3.00950e+02 1.96755e+02 Constr. rmsd 3.17376e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20634999 vol min/aver 0.337! load imb.: force 11.7% pme mesh/force 1.098 Step Time 20635000 41270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51080e+03 2.46963e+04 1.77173e+04 2.12072e+02 3.42422e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58944e+04 -2.88298e+03 -2.58094e+05 6.11180e+02 -1.43910e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58696e+04 -8.80407e+04 6.99266e+05 2.99046e+02 1.76519e+02 Constr. rmsd 3.10170e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20635999 vol min/aver 0.326! load imb.: force 9.5% pme mesh/force 1.094 Step Time 20636000 41272.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52541e+03 2.40250e+04 1.78935e+04 1.95105e+02 3.49235e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62031e+04 -2.26732e+03 -2.58822e+05 6.70345e+02 -1.44085e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53636e+04 -8.87214e+04 6.99315e+05 2.96338e+02 1.44338e+02 Constr. rmsd 3.06320e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20636999 vol min/aver 0.341! load imb.: force 11.6% pme mesh/force 1.130 Step Time 20637000 41274.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50197e+03 2.48672e+04 1.75671e+04 2.27978e+02 3.47710e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61720e+04 -2.29214e+03 -2.59466e+05 6.17098e+02 -1.44328e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54636e+04 -8.88640e+04 6.99253e+05 2.96873e+02 -3.54440e+02 Constr. rmsd 2.89211e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20637999 vol min/aver 0.343! load imb.: force 9.3% pme mesh/force 1.082 Step Time 20638000 41276.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60659e+03 2.44916e+04 1.78600e+04 2.17728e+02 3.42553e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60251e+04 -2.42306e+03 -2.58583e+05 5.89492e+02 -1.43790e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55309e+04 -8.82595e+04 6.99194e+05 2.97233e+02 -5.84475e+02 Constr. rmsd 3.04864e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20638999 vol min/aver 0.342! load imb.: force 10.0% pme mesh/force 1.153 Step Time 20639000 41278.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39158e+03 2.44354e+04 1.79100e+04 1.86276e+02 3.41030e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60169e+04 -2.20197e+03 -2.59327e+05 6.23450e+02 -1.44555e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50750e+04 -8.94800e+04 6.99164e+05 2.94793e+02 -2.04326e+02 Constr. rmsd 2.99737e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20639999 vol min/aver 0.349! load imb.: force 9.6% pme mesh/force 1.080 Step Time 20640000 41280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43017e+03 2.41054e+04 1.77969e+04 2.00359e+02 3.49423e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63036e+04 -1.82175e+03 -2.59918e+05 6.32724e+02 -1.44776e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51392e+04 -8.96372e+04 6.99296e+05 2.95137e+02 1.32894e+02 Constr. rmsd 3.15394e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20640999 vol min/aver 0.344! load imb.: force 9.0% pme mesh/force 1.108 Step Time 20641000 41282.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51925e+03 2.44849e+04 1.78735e+04 2.01912e+02 3.48103e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60802e+04 -1.66543e+03 -2.59488e+05 6.26705e+02 -1.43886e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54775e+04 -8.84080e+04 6.99360e+05 2.96948e+02 -8.04295e+01 Constr. rmsd 2.99248e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20641999 vol min/aver 0.341! load imb.: force 9.5% pme mesh/force 1.124 Step Time 20642000 41284.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43948e+03 2.44915e+04 1.77173e+04 1.85646e+02 3.39340e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60535e+04 -2.04229e+03 -2.59269e+05 6.10634e+02 -1.44420e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47872e+04 -8.96329e+04 6.99407e+05 2.93253e+02 5.14468e+01 Constr. rmsd 3.06217e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20642999 vol min/aver 0.329! load imb.: force 10.7% pme mesh/force 1.100 Step Time 20643000 41286.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55632e+03 2.43962e+04 1.78673e+04 1.94827e+02 3.42169e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63815e+04 -2.42409e+03 -2.58675e+05 6.00294e+02 -1.43681e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55078e+04 -8.81728e+04 6.99426e+05 2.97110e+02 -2.02049e+02 Constr. rmsd 2.93482e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20643999 vol min/aver 0.327! load imb.: force 9.0% pme mesh/force 1.125 Step Time 20644000 41288.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53625e+03 2.44259e+04 1.78106e+04 1.65816e+02 3.45903e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63201e+04 -2.12587e+03 -2.59550e+05 5.55936e+02 -1.44403e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51613e+04 -8.92412e+04 6.99634e+05 2.95255e+02 1.26887e+02 Constr. rmsd 3.01159e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20644999 vol min/aver 0.332! load imb.: force 11.9% pme mesh/force 1.091 Step Time 20645000 41290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46032e+03 2.41502e+04 1.78221e+04 1.82636e+02 3.38056e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59785e+04 -2.14598e+03 -2.59448e+05 5.93107e+02 -1.45027e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56534e+04 -8.93735e+04 6.99629e+05 2.97889e+02 -5.17010e+01 Constr. rmsd 3.05151e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20645999 vol min/aver 0.343! load imb.: force 14.3% pme mesh/force 1.050 Step Time 20646000 41292.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50151e+03 2.41795e+04 1.77740e+04 1.60908e+02 3.46570e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61579e+04 -2.08309e+03 -2.59788e+05 6.03131e+02 -1.45028e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48252e+04 -9.02029e+04 6.99735e+05 2.93456e+02 1.60195e+02 Constr. rmsd 2.93811e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20646999 vol min/aver 0.354! load imb.: force 16.1% pme mesh/force 1.054 Step Time 20647000 41294.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47760e+03 2.45070e+04 1.76628e+04 1.86301e+02 3.44655e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57845e+04 -2.16128e+03 -2.59212e+05 6.16327e+02 -1.44693e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58344e+04 -8.88581e+04 6.99802e+05 2.98858e+02 2.93028e+02 Constr. rmsd 2.91701e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20647999 vol min/aver 0.345! load imb.: force 12.9% pme mesh/force 1.053 Step Time 20648000 41296.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50874e+03 2.47243e+04 1.78570e+04 1.77536e+02 3.39731e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58357e+04 -3.00782e+03 -2.57526e+05 6.19075e+02 -1.43414e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52501e+04 -8.81643e+04 6.99879e+05 2.95730e+02 -2.58034e+02 Constr. rmsd 2.97482e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20648999 vol min/aver 0.353! load imb.: force 15.1% pme mesh/force 1.082 Step Time 20649000 41298.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52081e+03 2.42335e+04 1.77032e+04 1.94394e+02 3.48491e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61293e+04 -2.44099e+03 -2.58838e+05 6.17141e+02 -1.44396e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49280e+04 -8.94679e+04 6.99871e+05 2.94006e+02 8.31670e+01 Constr. rmsd 3.03843e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20649999 vol min/aver 0.329! load imb.: force 13.4% pme mesh/force 1.074 Step Time 20650000 41300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59310e+03 2.45342e+04 1.80083e+04 2.14914e+02 3.37627e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56649e+04 -3.08662e+03 -2.57618e+05 5.99466e+02 -1.43714e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54095e+04 -8.83042e+04 7.00013e+05 2.96584e+02 -2.71034e+02 Constr. rmsd 3.03321e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20650999 vol min/aver 0.330! load imb.: force 11.1% pme mesh/force 1.049 Step Time 20651000 41302.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49422e+03 2.44923e+04 1.77382e+04 1.99357e+02 3.42418e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57377e+04 -2.61450e+03 -2.58572e+05 6.59880e+02 -1.44441e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58446e+04 -8.85965e+04 6.99994e+05 2.98912e+02 6.91948e+01 Constr. rmsd 3.10900e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20651999 vol min/aver 0.348! load imb.: force 9.1% pme mesh/force 1.091 Step Time 20652000 41304.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59650e+03 2.43944e+04 1.76975e+04 2.17690e+02 3.37509e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60138e+04 -2.00258e+03 -2.58940e+05 6.48281e+02 -1.43999e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59261e+04 -8.80734e+04 6.99994e+05 2.99348e+02 2.51700e+02 Constr. rmsd 3.23120e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20652999 vol min/aver 0.345! load imb.: force 9.4% pme mesh/force 1.097 Step Time 20653000 41306.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50695e+03 2.46529e+04 1.76883e+04 1.76486e+02 3.42580e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60564e+04 -2.12740e+03 -2.58799e+05 6.60988e+02 -1.43759e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50850e+04 -8.86737e+04 7.00006e+05 2.94847e+02 -1.46539e+02 Constr. rmsd 2.95232e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20653999 vol min/aver 0.361! load imb.: force 8.8% pme mesh/force 1.090 Step Time 20654000 41308.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46109e+03 2.46391e+04 1.77475e+04 1.57080e+02 3.40159e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61845e+04 -2.79460e+03 -2.58627e+05 6.52336e+02 -1.44179e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52495e+04 -8.89291e+04 7.00047e+05 2.95727e+02 -1.87831e+02 Constr. rmsd 3.09295e-06 DD step 20654999 vol min/aver 0.353 load imb.: force 12.5% pme mesh/force 1.054 Step Time 20655000 41310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51061e+03 2.43449e+04 1.77746e+04 1.65327e+02 3.49354e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61235e+04 -1.72809e+03 -2.59219e+05 6.62026e+02 -1.43873e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61735e+04 -8.76994e+04 7.00054e+05 3.00673e+02 3.20844e+02 Constr. rmsd 3.06491e-06 DD step 20655999 vol min/aver 0.335 load imb.: force 9.4% pme mesh/force 1.093 Step Time 20656000 41312.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60342e+03 2.41225e+04 1.79230e+04 1.52413e+02 3.52501e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60076e+04 -1.87372e+03 -2.59985e+05 6.41708e+02 -1.44883e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52561e+04 -8.96274e+04 7.00138e+05 2.95762e+02 3.75931e+01 Constr. rmsd 3.09655e-06 DD step 20656999 vol min/aver 0.349 load imb.: force 10.1% pme mesh/force 1.088 Step Time 20657000 41314.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54106e+03 2.46844e+04 1.77322e+04 2.34851e+02 3.39164e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59785e+04 -2.29928e+03 -2.59276e+05 5.87995e+02 -1.44425e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54446e+04 -8.89802e+04 7.00200e+05 2.96772e+02 -2.71328e+02 Constr. rmsd 3.04483e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20657999 vol min/aver 0.352! load imb.: force 11.4% pme mesh/force 1.091 Step Time 20658000 41316.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57680e+03 2.43312e+04 1.77926e+04 2.10829e+02 3.43507e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58684e+04 -1.63820e+03 -2.59844e+05 6.79657e+02 -1.44588e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50063e+04 -8.95814e+04 7.00210e+05 2.94425e+02 1.52528e+02 Constr. rmsd 3.01632e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20658999 vol min/aver 0.361! load imb.: force 15.9% pme mesh/force 1.084 Step Time 20659000 41318.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41581e+03 2.40401e+04 1.79194e+04 1.59051e+02 3.41813e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59408e+04 -2.46841e+03 -2.59014e+05 6.41662e+02 -1.44948e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47905e+04 -9.01574e+04 7.00214e+05 2.93270e+02 -7.11497e+02 Constr. rmsd 2.91063e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20659999 vol min/aver 0.359! load imb.: force 11.2% pme mesh/force 1.055 Step Time 20660000 41320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49807e+03 2.45158e+04 1.76158e+04 1.72376e+02 3.40490e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59389e+04 -1.78231e+03 -2.59848e+05 5.87170e+02 -1.44897e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59250e+04 -8.89721e+04 7.00270e+05 2.99343e+02 -3.95330e+02 Constr. rmsd 3.03100e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20660999 vol min/aver 0.350! load imb.: force 11.3% pme mesh/force 1.052 Step Time 20661000 41322.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42042e+03 2.44886e+04 1.76786e+04 1.72966e+02 3.38268e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61995e+04 -1.75693e+03 -2.60179e+05 6.09331e+02 -1.44983e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55411e+04 -8.94423e+04 7.00391e+05 2.97288e+02 3.55588e+01 Constr. rmsd 3.16311e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20661999 vol min/aver 0.358! load imb.: force 11.4% pme mesh/force 1.031 Step Time 20662000 41324.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39373e+03 2.41834e+04 1.78811e+04 1.68538e+02 3.49594e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60806e+04 -2.48346e+03 -2.59036e+05 6.46550e+02 -1.44669e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52988e+04 -8.93705e+04 7.00197e+05 2.95991e+02 1.95814e+02 Constr. rmsd 2.92474e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20662999 vol min/aver 0.357! load imb.: force 12.2% pme mesh/force 1.080 Step Time 20663000 41326.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47887e+03 2.45132e+04 1.79333e+04 1.98243e+02 3.30568e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59517e+04 -2.41990e+03 -2.58538e+05 6.37227e+02 -1.43940e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55722e+04 -8.83679e+04 7.00222e+05 2.97454e+02 -7.68055e+02 Constr. rmsd 3.08874e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20663999 vol min/aver 0.354! load imb.: force 8.8% pme mesh/force 1.073 Step Time 20664000 41328.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53962e+03 2.45309e+04 1.78232e+04 1.65401e+02 3.42288e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61250e+04 -2.55023e+03 -2.58986e+05 5.92672e+02 -1.44337e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42168e+04 -9.01200e+04 7.00366e+05 2.90200e+02 -1.71592e+02 Constr. rmsd 3.00421e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20664999 vol min/aver 0.340! load imb.: force 14.7% pme mesh/force 1.089 Step Time 20665000 41330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46258e+03 2.40829e+04 1.78326e+04 1.83235e+02 3.52476e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59218e+04 -1.95538e+03 -2.59361e+05 5.70464e+02 -1.44738e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54661e+04 -8.92719e+04 7.00317e+05 2.96886e+02 -2.06499e+02 Constr. rmsd 2.99895e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20665999 vol min/aver 0.360! load imb.: force 11.6% pme mesh/force 1.124 Step Time 20666000 41332.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32015e+03 2.39073e+04 1.79049e+04 2.24674e+02 3.51156e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61072e+04 -2.13405e+03 -2.59744e+05 6.60352e+02 -1.45242e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52604e+04 -8.99817e+04 7.00503e+05 2.95785e+02 -7.47764e+00 Constr. rmsd 3.02575e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20666999 vol min/aver 0.368! load imb.: force 8.9% pme mesh/force 1.092 Step Time 20667000 41334.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39813e+03 2.44629e+04 1.76894e+04 2.06193e+02 3.36443e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59361e+04 -2.01530e+03 -2.59473e+05 6.33284e+02 -1.44797e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48598e+04 -8.99375e+04 7.00564e+05 2.93641e+02 1.11653e+02 Constr. rmsd 2.99035e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20667999 vol min/aver 0.391! load imb.: force 17.0% pme mesh/force 1.080 Step Time 20668000 41336.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37655e+03 2.43836e+04 1.77737e+04 2.02780e+02 3.44560e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59465e+04 -1.78736e+03 -2.59934e+05 6.36580e+02 -1.44956e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48796e+04 -9.00764e+04 7.00569e+05 2.93747e+02 2.16846e+02 Constr. rmsd 2.95372e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20668999 vol min/aver 0.358! load imb.: force 12.6% pme mesh/force 1.092 Step Time 20669000 41338.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51795e+03 2.38922e+04 1.77717e+04 2.02720e+02 3.35850e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60572e+04 -1.86696e+03 -2.59856e+05 6.15093e+02 -1.45308e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43656e+04 -9.09423e+04 7.00625e+05 2.90996e+02 -5.87013e+02 Constr. rmsd 2.95104e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20669999 vol min/aver 0.354! load imb.: force 10.8% pme mesh/force 1.071 Step Time 20670000 41340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31811e+03 2.40947e+04 1.79621e+04 1.77468e+02 3.52638e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61748e+04 -2.86028e+03 -2.59347e+05 5.96591e+02 -1.45357e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53973e+04 -8.99599e+04 7.00742e+05 2.96518e+02 4.04300e+02 Constr. rmsd 2.88397e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20670999 vol min/aver 0.334! load imb.: force 8.6% pme mesh/force 1.113 Step Time 20671000 41342.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37959e+03 2.45043e+04 1.77252e+04 1.83380e+02 3.39084e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58698e+04 -1.89651e+03 -2.60115e+05 6.25342e+02 -1.45333e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51002e+04 -9.02325e+04 7.00921e+05 2.94928e+02 4.72777e+02 Constr. rmsd 3.14520e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20671999 vol min/aver 0.353! load imb.: force 11.7% pme mesh/force 1.058 Step Time 20672000 41344.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41314e+03 2.43382e+04 1.78681e+04 2.08479e+02 3.40732e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60343e+04 -2.23611e+03 -2.60000e+05 5.90026e+02 -1.45376e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56578e+04 -8.97181e+04 7.01050e+05 2.97913e+02 2.78233e+02 Constr. rmsd 3.04777e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20672999 vol min/aver 0.348! load imb.: force 11.7% pme mesh/force 1.073 Step Time 20673000 41346.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.20561e+03 2.42398e+04 1.79684e+04 1.70458e+02 3.44947e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59972e+04 -2.35490e+03 -2.59593e+05 5.83820e+02 -1.45333e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48010e+04 -9.05324e+04 7.00991e+05 2.93326e+02 5.31222e+02 Constr. rmsd 3.15052e-06 DD step 20673999 vol min/aver 0.324 load imb.: force 10.1% pme mesh/force 1.062 Step Time 20674000 41348.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42989e+03 2.46893e+04 1.78620e+04 2.08929e+02 3.43383e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61074e+04 -1.71053e+03 -2.59694e+05 6.66275e+02 -1.44006e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57366e+04 -8.82699e+04 7.00899e+05 2.98334e+02 4.45201e+02 Constr. rmsd 3.12535e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20674999 vol min/aver 0.329! load imb.: force 7.9% pme mesh/force 1.128 Step Time 20675000 41350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37113e+03 2.47689e+04 1.78450e+04 2.29220e+02 3.50655e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63108e+04 -2.59555e+03 -2.58534e+05 6.35086e+02 -1.43463e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55692e+04 -8.78937e+04 7.00852e+05 2.97438e+02 5.62966e+02 Constr. rmsd 3.06828e-06 DD step 20675999 vol min/aver 0.329 load imb.: force 10.5% pme mesh/force 1.147 Step Time 20676000 41352.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47240e+03 2.42417e+04 1.77637e+04 2.19078e+02 3.38601e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63761e+04 -2.83987e+03 -2.58245e+05 6.13512e+02 -1.44013e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53850e+04 -8.86275e+04 7.00808e+05 2.96452e+02 -3.11813e+02 Constr. rmsd 2.89096e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20676999 vol min/aver 0.337! load imb.: force 9.5% pme mesh/force 1.127 Step Time 20677000 41354.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35258e+03 2.42830e+04 1.76878e+04 1.75463e+02 3.37579e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60239e+04 -2.52669e+03 -2.58811e+05 6.60497e+02 -1.44779e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59782e+04 -8.88004e+04 7.00750e+05 2.99627e+02 1.43840e+02 Constr. rmsd 3.11371e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20677999 vol min/aver 0.355! load imb.: force 7.8% pme mesh/force 1.124 Step Time 20678000 41356.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54574e+03 2.46464e+04 1.79134e+04 2.25053e+02 3.37374e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58543e+04 -1.77929e+03 -2.58983e+05 6.77164e+02 -1.43526e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52954e+04 -8.82309e+04 7.00905e+05 2.95973e+02 1.25095e+02 Constr. rmsd 3.09169e-06 DD step 20678999 vol min/aver 0.360 load imb.: force 9.7% pme mesh/force 1.105 Step Time 20679000 41358.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37768e+03 2.40488e+04 1.78127e+04 2.03433e+02 3.50805e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61808e+04 -2.33695e+03 -2.58562e+05 6.29393e+02 -1.44138e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55717e+04 -8.85660e+04 7.00852e+05 2.97452e+02 2.85772e+02 Constr. rmsd 3.14290e-06 DD step 20679999 vol min/aver 0.343 load imb.: force 10.1% pme mesh/force 1.132 Step Time 20680000 41360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50158e+03 2.41324e+04 1.76668e+04 1.93208e+02 3.37129e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61130e+04 -2.60013e+03 -2.58825e+05 5.96435e+02 -1.44850e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54353e+04 -8.94150e+04 7.00942e+05 2.96722e+02 3.32444e+01 Constr. rmsd 2.97326e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20680999 vol min/aver 0.353! load imb.: force 9.4% pme mesh/force 1.151 Step Time 20681000 41362.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48829e+03 2.41467e+04 1.78583e+04 1.88429e+02 3.35555e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60351e+04 -2.48426e+03 -2.58989e+05 5.94096e+02 -1.44807e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50126e+04 -8.97946e+04 7.00952e+05 2.94459e+02 -5.93620e+02 Constr. rmsd 3.01521e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20681999 vol min/aver 0.347! load imb.: force 8.4% pme mesh/force 1.134 Step Time 20682000 41364.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24541e+03 2.44788e+04 1.78842e+04 1.75452e+02 3.43771e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58399e+04 -2.57521e+03 -2.58961e+05 6.06259e+02 -1.44869e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57029e+04 -8.91661e+04 7.01163e+05 2.98154e+02 -3.93301e+01 Constr. rmsd 3.13795e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20682999 vol min/aver 0.347! load imb.: force 9.2% pme mesh/force 1.091 Step Time 20683000 41366.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42796e+03 2.43989e+04 1.77039e+04 2.00444e+02 3.38005e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58737e+04 -1.93198e+03 -2.59260e+05 6.21457e+02 -1.44586e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53943e+04 -8.91916e+04 7.01165e+05 2.96502e+02 -2.58503e+02 Constr. rmsd 3.04099e-06 DD step 20683999 vol min/aver 0.334 load imb.: force 11.4% pme mesh/force 1.087 Step Time 20684000 41368.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64823e+03 2.45061e+04 1.78863e+04 1.87764e+02 3.44985e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58438e+04 -2.46794e+03 -2.58637e+05 6.39923e+02 -1.43943e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57414e+04 -8.82015e+04 7.01245e+05 2.98360e+02 1.25138e+02 Constr. rmsd 3.08384e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20684999 vol min/aver 0.339! load imb.: force 10.6% pme mesh/force 1.084 Step Time 20685000 41370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45518e+03 2.45527e+04 1.80069e+04 2.02496e+02 3.43368e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58871e+04 -2.55935e+03 -2.58627e+05 5.93363e+02 -1.44055e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54832e+04 -8.85715e+04 7.01314e+05 2.96978e+02 -4.34899e+00 Constr. rmsd 2.96255e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20685999 vol min/aver 0.334! load imb.: force 10.6% pme mesh/force 1.094 Step Time 20686000 41372.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47478e+03 2.42324e+04 1.78952e+04 2.07415e+02 3.45996e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60230e+04 -1.66499e+03 -2.59430e+05 6.47484e+02 -1.44155e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49540e+04 -8.92012e+04 7.01367e+05 2.94146e+02 4.03591e+02 Constr. rmsd 3.08570e-06 DD step 20686999 vol min/aver 0.342 load imb.: force 14.3% pme mesh/force 1.113 Step Time 20687000 41374.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48250e+03 2.43165e+04 1.76989e+04 1.62770e+02 3.37361e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59402e+04 -2.59676e+03 -2.58160e+05 6.42719e+02 -1.44140e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55146e+04 -8.86252e+04 7.01418e+05 2.97146e+02 -8.91433e+01 Constr. rmsd 3.14465e-06 DD step 20687999 vol min/aver 0.359 load imb.: force 11.0% pme mesh/force 1.112 Step Time 20688000 41376.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50479e+03 2.38411e+04 1.78462e+04 1.62546e+02 3.55300e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59657e+04 -2.30250e+03 -2.59096e+05 6.35072e+02 -1.44890e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49967e+04 -8.98938e+04 7.01311e+05 2.94374e+02 2.92968e+02 Constr. rmsd 2.97206e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20688999 vol min/aver 0.352! load imb.: force 11.0% pme mesh/force 1.063 Step Time 20689000 41378.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49568e+03 2.44918e+04 1.78367e+04 2.34579e+02 3.49579e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59520e+04 -2.35741e+03 -2.59462e+05 6.34582e+02 -1.44679e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51652e+04 -8.95135e+04 7.01388e+05 2.95276e+02 3.03788e+02 Constr. rmsd 2.98766e-06 DD step 20689999 vol min/aver 0.340 load imb.: force 11.0% pme mesh/force 1.059 Step Time 20690000 41380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50815e+03 2.43409e+04 1.78957e+04 1.94067e+02 3.56657e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60359e+04 -2.89013e+03 -2.58384e+05 6.39732e+02 -1.44093e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49325e+04 -8.91609e+04 7.01379e+05 2.94031e+02 -7.20770e+01 Constr. rmsd 2.99410e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20690999 vol min/aver 0.350! load imb.: force 11.9% pme mesh/force 1.113 Step Time 20691000 41382.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37686e+03 2.43470e+04 1.78821e+04 1.96065e+02 3.44610e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58110e+04 -2.06129e+03 -2.58745e+05 6.28653e+02 -1.44118e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53346e+04 -8.87839e+04 7.01503e+05 2.96183e+02 2.52670e+02 Constr. rmsd 3.04953e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20691999 vol min/aver 0.331! load imb.: force 11.2% pme mesh/force 1.124 Step Time 20692000 41384.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39122e+03 2.45969e+04 1.79203e+04 1.79601e+02 3.46842e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56884e+04 -2.44634e+03 -2.59148e+05 6.14807e+02 -1.44735e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49642e+04 -8.97709e+04 7.01589e+05 2.94200e+02 2.16573e+02 Constr. rmsd 2.92941e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20692999 vol min/aver 0.346! load imb.: force 8.3% pme mesh/force 1.107 Step Time 20693000 41386.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44540e+03 2.44000e+04 1.79414e+04 2.05204e+02 3.41024e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56717e+04 -2.32013e+03 -2.59051e+05 5.95736e+02 -1.44701e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46059e+04 -9.00953e+04 7.01586e+05 2.92282e+02 5.23583e+01 Constr. rmsd 3.11218e-06 DD step 20693999 vol min/aver 0.336 load imb.: force 10.9% pme mesh/force 1.076 Step Time 20694000 41388.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38268e+03 2.42227e+04 1.79913e+04 1.55582e+02 3.39519e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58507e+04 -2.50236e+03 -2.58983e+05 6.23203e+02 -1.44864e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51209e+04 -8.97435e+04 7.01676e+05 2.95039e+02 4.21785e+02 Constr. rmsd 3.02092e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20694999 vol min/aver 0.355! load imb.: force 10.4% pme mesh/force 1.072 Step Time 20695000 41390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48013e+03 2.42431e+04 1.77280e+04 2.18498e+02 3.49792e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58907e+04 -2.57036e+03 -2.58887e+05 6.39658e+02 -1.44759e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51450e+04 -8.96144e+04 7.01696e+05 2.95168e+02 -1.08137e+02 Constr. rmsd 2.89868e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20695999 vol min/aver 0.346! load imb.: force 10.9% pme mesh/force 1.091 Step Time 20696000 41392.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47160e+03 2.39290e+04 1.79750e+04 2.00034e+02 3.52720e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61163e+04 -3.12839e+03 -2.58139e+05 6.16028e+02 -1.44433e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56547e+04 -8.87779e+04 7.01584e+05 2.97896e+02 1.13172e+02 Constr. rmsd 3.03179e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20696999 vol min/aver 0.362! load imb.: force 11.0% pme mesh/force 1.062 Step Time 20697000 41394.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42365e+03 2.42534e+04 1.77877e+04 1.92580e+02 3.47869e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60178e+04 -2.84635e+03 -2.58404e+05 6.20279e+02 -1.44476e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55215e+04 -8.89548e+04 7.01767e+05 2.97183e+02 4.32297e+02 Constr. rmsd 3.07946e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20697999 vol min/aver 0.379! load imb.: force 10.2% pme mesh/force 1.062 Step Time 20698000 41396.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28105e+03 2.44069e+04 1.76580e+04 1.99066e+02 3.45042e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59214e+04 -2.94946e+03 -2.58518e+05 5.83455e+02 -1.44967e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48126e+04 -9.01544e+04 7.01800e+05 2.93388e+02 -4.83189e+02 Constr. rmsd 2.93095e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20698999 vol min/aver 0.352! load imb.: force 10.1% pme mesh/force 1.105 Step Time 20699000 41398.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40335e+03 2.42108e+04 1.78814e+04 2.08237e+02 3.47270e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58171e+04 -1.60552e+03 -2.59430e+05 6.19666e+02 -1.44422e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50251e+04 -8.93969e+04 7.01848e+05 2.94526e+02 7.34086e+02 Constr. rmsd 2.94930e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20699999 vol min/aver 0.341! load imb.: force 10.6% pme mesh/force 1.085 Step Time 20700000 41400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57483e+03 2.40048e+04 1.78254e+04 1.72566e+02 3.36287e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59229e+04 -2.52174e+03 -2.58892e+05 6.14716e+02 -1.44936e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50591e+04 -8.98764e+04 7.01811e+05 2.94708e+02 -1.20907e+02 Constr. rmsd 3.09570e-06 DD step 20700999 vol min/aver 0.359 load imb.: force 11.8% pme mesh/force 1.078 Step Time 20701000 41402.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50881e+03 2.44348e+04 1.76713e+04 2.02391e+02 3.53090e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60898e+04 -1.34483e+03 -2.60249e+05 6.30658e+02 -1.44525e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43198e+04 -9.02052e+04 7.02010e+05 2.90751e+02 5.51883e+02 Constr. rmsd 2.72636e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20701999 vol min/aver 0.352! load imb.: force 11.4% pme mesh/force 1.090 Step Time 20702000 41404.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37491e+03 2.45098e+04 1.76413e+04 1.66087e+02 3.43113e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58933e+04 -2.14722e+03 -2.58682e+05 5.83344e+02 -1.44229e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47845e+04 -8.94448e+04 7.02048e+05 2.93238e+02 4.62880e+02 Constr. rmsd 2.91877e-06 DD step 20702999 vol min/aver 0.358 load imb.: force 12.5% pme mesh/force 1.081 Step Time 20703000 41406.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28625e+03 2.44456e+04 1.78064e+04 1.89340e+02 3.41314e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60344e+04 -2.75514e+03 -2.58365e+05 6.52368e+02 -1.44293e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54782e+04 -8.88145e+04 7.01863e+05 2.96951e+02 -1.10288e+02 Constr. rmsd 2.98264e-06 DD step 20703999 vol min/aver 0.336 load imb.: force 9.3% pme mesh/force 1.099 Step Time 20704000 41408.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51906e+03 2.45740e+04 1.79727e+04 2.34573e+02 3.36632e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60712e+04 -2.74189e+03 -2.58703e+05 6.10494e+02 -1.44096e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55300e+04 -8.85662e+04 7.02050e+05 2.97228e+02 -1.85919e+01 Constr. rmsd 2.88235e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20704999 vol min/aver 0.341! load imb.: force 11.0% pme mesh/force 1.104 Step Time 20705000 41410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49391e+03 2.43790e+04 1.78852e+04 1.96204e+02 3.48557e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58632e+04 -2.59408e+03 -2.59063e+05 6.33064e+02 -1.44721e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55743e+04 -8.91468e+04 7.02170e+05 2.97466e+02 -7.14315e+01 Constr. rmsd 2.96465e-06 DD step 20705999 vol min/aver 0.364 load imb.: force 8.2% pme mesh/force 1.072 Step Time 20706000 41412.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51765e+03 2.41027e+04 1.80046e+04 2.04298e+02 3.48195e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61982e+04 -2.98273e+03 -2.58667e+05 6.19854e+02 -1.44520e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53178e+04 -8.92027e+04 7.02260e+05 2.96093e+02 4.55234e+02 Constr. rmsd 3.02002e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20706999 vol min/aver 0.350! load imb.: force 11.0% pme mesh/force 1.070 Step Time 20707000 41414.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37277e+03 2.44542e+04 1.77877e+04 1.86634e+02 3.45374e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59623e+04 -2.37344e+03 -2.58807e+05 6.14765e+02 -1.44349e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55008e+04 -8.88479e+04 7.02283e+05 2.97072e+02 4.16917e+02 Constr. rmsd 3.11062e-06 DD step 20707999 vol min/aver 0.344 load imb.: force 10.2% pme mesh/force 1.102 Step Time 20708000 41416.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53909e+03 2.41603e+04 1.78864e+04 2.25559e+02 3.46464e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59198e+04 -3.06162e+03 -2.58166e+05 6.41441e+02 -1.44391e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56047e+04 -8.87861e+04 7.02494e+05 2.97628e+02 3.29347e+02 Constr. rmsd 3.02146e-06 DD step 20708999 vol min/aver 0.338 load imb.: force 11.2% pme mesh/force 1.062 Step Time 20709000 41418.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45677e+03 2.43597e+04 1.78470e+04 1.96631e+02 3.51534e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61442e+04 -2.65316e+03 -2.59085e+05 5.91017e+02 -1.44628e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52381e+04 -8.93899e+04 7.02470e+05 2.95666e+02 8.39554e+01 Constr. rmsd 2.99198e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20709999 vol min/aver 0.364! load imb.: force 9.7% pme mesh/force 1.101 Step Time 20710000 41420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44848e+03 2.42901e+04 1.76116e+04 2.01801e+02 3.42663e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59890e+04 -2.56638e+03 -2.59179e+05 6.19227e+02 -1.45159e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56555e+04 -8.95034e+04 7.02629e+05 2.97900e+02 4.92462e+02 Constr. rmsd 2.95100e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20710999 vol min/aver 0.350! load imb.: force 11.7% pme mesh/force 1.091 Step Time 20711000 41422.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41882e+03 2.43645e+04 1.77804e+04 1.71342e+02 3.39355e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62370e+04 -1.80940e+03 -2.59662e+05 5.93687e+02 -1.44512e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53970e+04 -8.91150e+04 7.02563e+05 2.96517e+02 3.67571e+02 Constr. rmsd 3.01598e-06 DD step 20711999 vol min/aver 0.326 load imb.: force 13.5% pme mesh/force 1.036 Step Time 20712000 41424.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52185e+03 2.43516e+04 1.79575e+04 1.94624e+02 3.49181e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61238e+04 -2.57709e+03 -2.59153e+05 5.98938e+02 -1.44490e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52343e+04 -8.92552e+04 7.02536e+05 2.95646e+02 1.67712e+02 Constr. rmsd 3.03664e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20712999 vol min/aver 0.362! load imb.: force 9.7% pme mesh/force 1.072 Step Time 20713000 41426.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46412e+03 2.43132e+04 1.78639e+04 1.77913e+02 3.38441e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61192e+04 -2.53514e+03 -2.58578e+05 6.64242e+02 -1.44126e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57925e+04 -8.83331e+04 7.02332e+05 2.98634e+02 1.46760e+02 Constr. rmsd 3.10045e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20713999 vol min/aver 0.340! load imb.: force 12.1% pme mesh/force 1.074 Step Time 20714000 41428.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47697e+03 2.45021e+04 1.78282e+04 1.64190e+02 3.36415e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60705e+04 -2.21867e+03 -2.58459e+05 6.02809e+02 -1.43669e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53149e+04 -8.83541e+04 7.02241e+05 2.96077e+02 4.07861e+01 Constr. rmsd 2.99372e-06 DD step 20714999 vol min/aver 0.342 load imb.: force 12.8% pme mesh/force 1.097 Step Time 20715000 41430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54639e+03 2.43849e+04 1.79500e+04 1.98736e+02 3.38403e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62254e+04 -2.44886e+03 -2.58240e+05 6.26744e+02 -1.43372e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43258e+04 -8.90465e+04 7.02262e+05 2.90783e+02 -6.17928e+02 Constr. rmsd 2.89763e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20715999 vol min/aver 0.326! load imb.: force 9.7% pme mesh/force 1.085 Step Time 20716000 41432.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54315e+03 2.45871e+04 1.80566e+04 1.86701e+02 3.40370e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60866e+04 -2.78555e+03 -2.58238e+05 5.76655e+02 -1.43583e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51875e+04 -8.83952e+04 7.02463e+05 2.95395e+02 -4.62292e+02 Constr. rmsd 3.06333e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20716999 vol min/aver 0.328! load imb.: force 11.0% pme mesh/force 1.064 Step Time 20717000 41434.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32619e+03 2.41246e+04 1.78367e+04 1.63672e+02 3.46216e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63766e+04 -2.75605e+03 -2.59107e+05 6.51077e+02 -1.44922e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49188e+04 -9.00028e+04 7.02341e+05 2.93957e+02 -2.38041e+02 Constr. rmsd 2.91185e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20717999 vol min/aver 0.346! load imb.: force 12.1% pme mesh/force 1.082 Step Time 20718000 41436.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59614e+03 2.42467e+04 1.77324e+04 2.15433e+02 3.40064e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61979e+04 -1.99343e+03 -2.58798e+05 6.59580e+02 -1.43743e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48171e+04 -8.89260e+04 7.02432e+05 2.93412e+02 -2.66417e+02 Constr. rmsd 3.02239e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20718999 vol min/aver 0.358! load imb.: force 10.2% pme mesh/force 1.058 Step Time 20719000 41438.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51797e+03 2.44689e+04 1.76449e+04 1.76515e+02 3.33517e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62294e+04 -2.78984e+03 -2.59071e+05 6.14433e+02 -1.44873e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51425e+04 -8.97307e+04 7.02571e+05 2.95154e+02 -2.86546e+02 Constr. rmsd 2.87777e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20719999 vol min/aver 0.347! load imb.: force 11.2% pme mesh/force 1.048 Step Time 20720000 41440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70369e+03 2.41373e+04 1.79298e+04 2.18781e+02 3.43188e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60849e+04 -2.38927e+03 -2.58974e+05 6.19850e+02 -1.44237e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63354e+04 -8.79014e+04 7.02450e+05 3.01539e+02 -3.37231e+02 Constr. rmsd 3.16389e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20720999 vol min/aver 0.350! load imb.: force 12.0% pme mesh/force 1.046 Step Time 20721000 41442.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58288e+03 2.41169e+04 1.80216e+04 1.58218e+02 3.42010e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62147e+04 -2.12520e+03 -2.59465e+05 6.24591e+02 -1.44451e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55870e+04 -8.88644e+04 7.02535e+05 2.97534e+02 -8.00838e+01 Constr. rmsd 3.02956e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20721999 vol min/aver 0.350! load imb.: force 17.0% pme mesh/force 1.048 Step Time 20722000 41444.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48973e+03 2.42889e+04 1.77312e+04 1.80803e+02 3.43746e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60144e+04 -2.77455e+03 -2.57734e+05 6.33553e+02 -1.43733e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55857e+04 -8.81473e+04 7.02577e+05 2.97527e+02 5.37940e+01 Constr. rmsd 2.96851e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20722999 vol min/aver 0.323! load imb.: force 9.5% pme mesh/force 1.063 Step Time 20723000 41446.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58855e+03 2.45535e+04 1.77611e+04 1.75992e+02 3.48782e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60498e+04 -1.95965e+03 -2.58764e+05 6.20837e+02 -1.43486e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59425e+04 -8.75433e+04 7.02822e+05 2.99436e+02 3.49738e+02 Constr. rmsd 3.11083e-06 DD step 20723999 vol min/aver 0.322 load imb.: force 9.4% pme mesh/force 1.079 Step Time 20724000 41448.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46285e+03 2.43436e+04 1.78215e+04 1.92912e+02 3.33885e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59853e+04 -1.94970e+03 -2.59578e+05 6.46798e+02 -1.44736e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56170e+04 -8.91191e+04 7.02881e+05 2.97694e+02 1.54339e+01 Constr. rmsd 3.03163e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20724999 vol min/aver 0.332! load imb.: force 11.5% pme mesh/force 1.098 Step Time 20725000 41450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42483e+03 2.45218e+04 1.79225e+04 1.86304e+02 3.53528e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61391e+04 -2.06430e+03 -2.59525e+05 6.19145e+02 -1.44240e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56590e+04 -8.85810e+04 7.03031e+05 2.97919e+02 4.28353e+02 Constr. rmsd 2.99999e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20725999 vol min/aver 0.368! load imb.: force 8.9% pme mesh/force 1.083 Step Time 20726000 41452.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.78561e+03 2.44482e+04 1.79413e+04 2.27315e+02 3.53305e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61487e+04 -2.26803e+03 -2.59258e+05 6.24651e+02 -1.43817e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53395e+04 -8.84777e+04 7.02976e+05 2.96209e+02 -8.85758e+01 Constr. rmsd 2.98357e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20726999 vol min/aver 0.356! load imb.: force 8.9% pme mesh/force 1.091 Step Time 20727000 41454.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50090e+03 2.42795e+04 1.78480e+04 2.20635e+02 3.49650e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57966e+04 -3.22449e+03 -2.58084e+05 6.31016e+02 -1.44535e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57147e+04 -8.88205e+04 7.02995e+05 2.98217e+02 -6.61270e+02 Constr. rmsd 3.09095e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20727999 vol min/aver 0.338! load imb.: force 9.0% pme mesh/force 1.053 Step Time 20728000 41456.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50897e+03 2.45139e+04 1.78486e+04 1.58343e+02 3.43445e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60254e+04 -2.34790e+03 -2.58984e+05 6.40476e+02 -1.44202e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55329e+04 -8.86693e+04 7.02949e+05 2.97244e+02 4.77231e+01 Constr. rmsd 2.97873e-06 DD step 20728999 vol min/aver 0.335 load imb.: force 9.6% pme mesh/force 1.076 Step Time 20729000 41458.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.76327e+03 2.40263e+04 1.79734e+04 1.96861e+02 3.38532e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60622e+04 -2.08193e+03 -2.59609e+05 6.38374e+02 -1.44645e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49617e+04 -8.96831e+04 7.03045e+05 2.94187e+02 -2.20726e+02 Constr. rmsd 2.93541e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20729999 vol min/aver 0.344! load imb.: force 14.1% pme mesh/force 1.065 Step Time 20730000 41460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57140e+03 2.45309e+04 1.77884e+04 1.75536e+02 3.42675e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57114e+04 -2.12471e+03 -2.59330e+05 6.20794e+02 -1.44630e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55399e+04 -8.90900e+04 7.03115e+05 2.97282e+02 -2.62358e+02 Constr. rmsd 2.95504e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20730999 vol min/aver 0.338! load imb.: force 13.2% pme mesh/force 1.058 Step Time 20731000 41462.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36671e+03 2.39108e+04 1.77182e+04 1.84707e+02 3.35256e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58322e+04 -2.13591e+03 -2.59375e+05 6.48900e+02 -1.45497e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48191e+04 -9.06779e+04 7.03183e+05 2.93423e+02 -1.63860e+02 Constr. rmsd 2.96371e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20731999 vol min/aver 0.360! load imb.: force 12.6% pme mesh/force 1.067 Step Time 20732000 41464.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38611e+03 2.43350e+04 1.77932e+04 2.20203e+02 3.34302e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60012e+04 -2.74578e+03 -2.59127e+05 5.93420e+02 -1.45201e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52987e+04 -8.99022e+04 7.03202e+05 2.95990e+02 1.04407e+01 Constr. rmsd 3.01768e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20732999 vol min/aver 0.370! load imb.: force 11.3% pme mesh/force 1.090 Step Time 20733000 41466.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67687e+03 2.47645e+04 1.78786e+04 1.67755e+02 3.43244e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57167e+04 -2.26214e+03 -2.58926e+05 6.40331e+02 -1.43910e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55611e+04 -8.83494e+04 7.03256e+05 2.97395e+02 -1.82448e+01 Constr. rmsd 3.04571e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20733999 vol min/aver 0.345! load imb.: force 15.8% pme mesh/force 1.048 Step Time 20734000 41468.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56372e+03 2.45676e+04 1.79692e+04 2.02305e+02 3.43977e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58955e+04 -1.71000e+03 -2.58946e+05 6.16087e+02 -1.43402e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54756e+04 -8.79264e+04 7.03047e+05 2.96937e+02 1.95377e+02 Constr. rmsd 3.11140e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20734999 vol min/aver 0.336! load imb.: force 11.0% pme mesh/force 1.080 Step Time 20735000 41470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61316e+03 2.42075e+04 1.78512e+04 1.57712e+02 3.53152e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62529e+04 -2.51079e+03 -2.58858e+05 6.07479e+02 -1.44148e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54245e+04 -8.87231e+04 7.03072e+05 2.96664e+02 1.20416e+02 Constr. rmsd 2.99869e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20735999 vol min/aver 0.329! load imb.: force 12.5% pme mesh/force 1.047 Step Time 20736000 41472.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71054e+03 2.40199e+04 1.79004e+04 1.65084e+02 3.40015e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58146e+04 -2.46908e+03 -2.58783e+05 6.27152e+02 -1.44614e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61547e+04 -8.84593e+04 7.03212e+05 3.00572e+02 9.97875e+01 Constr. rmsd 3.09832e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20736999 vol min/aver 0.318! load imb.: force 12.6% pme mesh/force 1.097 Step Time 20737000 41474.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44362e+03 2.43994e+04 1.77512e+04 1.91258e+02 3.47363e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61602e+04 -1.80210e+03 -2.59583e+05 6.15447e+02 -1.44350e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58060e+04 -8.85442e+04 7.03184e+05 2.98706e+02 1.01719e+02 Constr. rmsd 2.91063e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20737999 vol min/aver 0.343! load imb.: force 11.4% pme mesh/force 1.091 Step Time 20738000 41476.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52611e+03 2.44244e+04 1.78269e+04 1.61283e+02 3.40101e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60374e+04 -2.46292e+03 -2.58801e+05 6.11108e+02 -1.44276e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56215e+04 -8.86543e+04 7.03175e+05 2.97719e+02 -3.30379e+02 Constr. rmsd 3.06793e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20738999 vol min/aver 0.352! load imb.: force 12.7% pme mesh/force 1.076 Step Time 20739000 41478.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42991e+03 2.41265e+04 1.79163e+04 1.80232e+02 3.41753e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59941e+04 -1.82392e+03 -2.59748e+05 6.61533e+02 -1.44846e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51321e+04 -8.97141e+04 7.03349e+05 2.95099e+02 -3.42342e+02 Constr. rmsd 2.98275e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20739999 vol min/aver 0.354! load imb.: force 14.2% pme mesh/force 1.070 Step Time 20740000 41480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34391e+03 2.47187e+04 1.78522e+04 2.30185e+02 3.55616e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62903e+04 -2.48825e+03 -2.58752e+05 6.24681e+02 -1.43624e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54054e+04 -8.82183e+04 7.03278e+05 2.96561e+02 2.89488e+02 Constr. rmsd 2.98721e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20740999 vol min/aver 0.347! load imb.: force 11.5% pme mesh/force 1.090 Step Time 20741000 41482.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44256e+03 2.48769e+04 1.76703e+04 1.62618e+02 3.41527e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60887e+04 -2.67945e+03 -2.58095e+05 6.11986e+02 -1.43506e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48804e+04 -8.86256e+04 7.03251e+05 2.93752e+02 -5.19452e+02 Constr. rmsd 3.09331e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20741999 vol min/aver 0.358! load imb.: force 12.2% pme mesh/force 1.038 Step Time 20742000 41484.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33654e+03 2.44276e+04 1.78500e+04 1.51896e+02 3.39002e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61364e+04 -2.12854e+03 -2.58586e+05 6.29257e+02 -1.43793e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58217e+04 -8.79708e+04 7.03359e+05 2.98790e+02 2.45931e+02 Constr. rmsd 2.95007e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20742999 vol min/aver 0.352! load imb.: force 10.3% pme mesh/force 1.075 Step Time 20743000 41486.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42657e+03 2.42233e+04 1.77359e+04 1.92784e+02 3.46095e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61948e+04 -2.63308e+03 -2.58004e+05 6.55246e+02 -1.43748e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57163e+04 -8.80314e+04 7.03371e+05 2.98226e+02 -2.74501e+02 Constr. rmsd 3.07638e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20743999 vol min/aver 0.353! load imb.: force 11.5% pme mesh/force 1.048 Step Time 20744000 41488.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51992e+03 2.44727e+04 1.77782e+04 1.81719e+02 3.40109e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59074e+04 -2.08566e+03 -2.58313e+05 6.76919e+02 -1.43461e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51783e+04 -8.82827e+04 7.03471e+05 2.95346e+02 1.13512e+00 Constr. rmsd 3.00791e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20744999 vol min/aver 0.355! load imb.: force 10.2% pme mesh/force 1.076 Step Time 20745000 41490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62709e+03 2.45157e+04 1.79068e+04 1.69141e+02 3.47441e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59219e+04 -2.41551e+03 -2.58063e+05 6.22619e+02 -1.43241e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59020e+04 -8.73392e+04 7.03610e+05 2.99219e+02 5.58270e+01 Constr. rmsd 2.99133e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20745999 vol min/aver 0.357! load imb.: force 10.1% pme mesh/force 1.088 Step Time 20746000 41492.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59737e+03 2.47052e+04 1.80048e+04 2.15524e+02 3.44415e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57537e+04 -2.19759e+03 -2.58104e+05 6.53359e+02 -1.42927e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59803e+04 -8.69469e+04 7.03438e+05 2.99639e+02 -2.13187e+02 Constr. rmsd 3.06668e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20746999 vol min/aver 0.346! load imb.: force 11.8% pme mesh/force 1.044 Step Time 20747000 41494.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63429e+03 2.42726e+04 1.80804e+04 2.13177e+02 3.53612e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59764e+04 -2.44302e+03 -2.58471e+05 6.26898e+02 -1.43574e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59894e+04 -8.75846e+04 7.03512e+05 2.99687e+02 -9.25275e+01 Constr. rmsd 3.04164e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20747999 vol min/aver 0.351! load imb.: force 9.3% pme mesh/force 1.074 Step Time 20748000 41496.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67269e+03 2.47616e+04 1.79346e+04 1.90388e+02 3.38182e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58019e+04 -2.41194e+03 -2.57944e+05 6.35972e+02 -1.42977e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61277e+04 -8.68497e+04 7.03589e+05 3.00428e+02 2.49941e+02 Constr. rmsd 3.03951e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20748999 vol min/aver 0.367! load imb.: force 13.1% pme mesh/force 1.092 Step Time 20749000 41498.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41907e+03 2.47222e+04 1.80228e+04 1.81750e+02 3.47019e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57437e+04 -2.26010e+03 -2.58226e+05 6.54463e+02 -1.43272e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45604e+04 -8.87114e+04 7.03731e+05 2.92039e+02 -1.90204e+02 Constr. rmsd 2.99011e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20749999 vol min/aver 0.362! load imb.: force 11.8% pme mesh/force 1.050 Step Time 20750000 41500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65780e+03 2.42465e+04 1.80810e+04 2.07786e+02 3.46989e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58605e+04 -2.43391e+03 -2.58223e+05 6.78625e+02 -1.43455e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58680e+04 -8.75871e+04 7.03788e+05 2.99038e+02 -6.08187e+00 Constr. rmsd 3.08476e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20750999 vol min/aver 0.347! load imb.: force 15.2% pme mesh/force 1.094 Step Time 20751000 41502.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56937e+03 2.43499e+04 1.81038e+04 1.92858e+02 3.49395e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58466e+04 -2.31481e+03 -2.58180e+05 6.16056e+02 -1.43322e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62174e+04 -8.71049e+04 7.03768e+05 3.00908e+02 -6.85689e-01 Constr. rmsd 3.08565e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20751999 vol min/aver 0.337! load imb.: force 10.8% pme mesh/force 1.047 Step Time 20752000 41504.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34544e+03 2.45294e+04 1.80061e+04 1.85190e+02 3.41581e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59137e+04 -2.18961e+03 -2.58662e+05 6.01776e+02 -1.43854e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62898e+04 -8.75644e+04 7.03683e+05 3.01295e+02 2.10176e+02 Constr. rmsd 3.10697e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20752999 vol min/aver 0.361! load imb.: force 10.9% pme mesh/force 1.053 Step Time 20753000 41506.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62309e+03 2.48048e+04 1.80082e+04 2.22421e+02 3.30744e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58412e+04 -2.58672e+03 -2.58446e+05 6.62249e+02 -1.43563e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.65791e+04 -8.69839e+04 7.03779e+05 3.02844e+02 -6.65654e+02 Constr. rmsd 3.05148e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20753999 vol min/aver 0.352! load imb.: force 12.6% pme mesh/force 1.065 Step Time 20754000 41508.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60464e+03 2.48278e+04 1.81304e+04 1.46493e+02 3.47801e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57898e+04 -2.52961e+03 -2.58044e+05 6.23228e+02 -1.42973e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56295e+04 -8.73433e+04 7.03765e+05 2.97761e+02 3.12748e+01 Constr. rmsd 2.93608e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20754999 vol min/aver 0.351! load imb.: force 10.0% pme mesh/force 1.101 Step Time 20755000 41510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54153e+03 2.47500e+04 1.81272e+04 1.42602e+02 3.47496e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57667e+04 -1.58697e+03 -2.59077e+05 6.39044e+02 -1.43221e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51951e+04 -8.80263e+04 7.03805e+05 2.95436e+02 1.70909e+02 Constr. rmsd 3.00578e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20755999 vol min/aver 0.354! load imb.: force 12.4% pme mesh/force 1.104 Step Time 20756000 41512.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48201e+03 2.45267e+04 1.81684e+04 1.48518e+02 3.39172e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57404e+04 -2.44035e+03 -2.58428e+05 6.10778e+02 -1.43800e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62989e+04 -8.75014e+04 7.03930e+05 3.01344e+02 1.89438e+01 Constr. rmsd 3.18101e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20756999 vol min/aver 0.333! load imb.: force 11.8% pme mesh/force 1.067 Step Time 20757000 41514.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57095e+03 2.44227e+04 1.80483e+04 2.01049e+02 3.34696e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60262e+04 -2.51925e+03 -2.58974e+05 6.29971e+02 -1.44247e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57159e+04 -8.85314e+04 7.04086e+05 2.98224e+02 -4.90143e+01 Constr. rmsd 3.03455e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20757999 vol min/aver 0.328! load imb.: force 10.4% pme mesh/force 1.081 Step Time 20758000 41516.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60555e+03 2.45036e+04 1.79795e+04 1.75790e+02 3.43005e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58489e+04 -2.41292e+03 -2.58689e+05 5.88990e+02 -1.43970e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55058e+04 -8.84638e+04 7.04286e+05 2.97099e+02 -2.88121e+01 Constr. rmsd 3.08569e-06 DD step 20758999 vol min/aver 0.348 load imb.: force 10.6% pme mesh/force 1.079 Step Time 20759000 41518.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56576e+03 2.41723e+04 1.80598e+04 1.99250e+02 3.54400e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61530e+04 -2.36222e+03 -2.58663e+05 6.52883e+02 -1.43678e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55707e+04 -8.81076e+04 7.04286e+05 2.97446e+02 7.83039e+02 Constr. rmsd 3.07738e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20759999 vol min/aver 0.337! load imb.: force 12.9% pme mesh/force 1.077 Step Time 20760000 41520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47945e+03 2.42981e+04 1.80758e+04 1.78474e+02 3.50530e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59515e+04 -2.79591e+03 -2.59215e+05 6.20091e+02 -1.44902e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51395e+04 -8.97628e+04 7.04318e+05 2.95139e+02 -1.17981e+02 Constr. rmsd 3.04719e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20760999 vol min/aver 0.337! load imb.: force 9.7% pme mesh/force 1.084 Step Time 20761000 41522.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43266e+03 2.46273e+04 1.79010e+04 1.90890e+02 3.53909e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59211e+04 -2.49669e+03 -2.58742e+05 6.49115e+02 -1.43978e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59829e+04 -8.79947e+04 7.04394e+05 2.99653e+02 3.26003e+02 Constr. rmsd 2.94485e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20761999 vol min/aver 0.349! load imb.: force 7.7% pme mesh/force 1.060 Step Time 20762000 41524.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38162e+03 2.42152e+04 1.81726e+04 1.89054e+02 3.50580e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58305e+04 -1.88530e+03 -2.59122e+05 6.16072e+02 -1.44096e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54960e+04 -8.86000e+04 7.04409e+05 2.97046e+02 -1.62919e+01 Constr. rmsd 2.94631e-06 DD step 20762999 vol min/aver 0.339 load imb.: force 11.3% pme mesh/force 1.136 Step Time 20763000 41526.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49739e+03 2.42957e+04 1.81283e+04 1.79106e+02 3.49365e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59549e+04 -2.18851e+03 -2.58994e+05 6.54699e+02 -1.43979e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52337e+04 -8.87454e+04 7.04497e+05 2.95643e+02 3.99938e+01 Constr. rmsd 2.98336e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20763999 vol min/aver 0.338! load imb.: force 9.0% pme mesh/force 1.054 Step Time 20764000 41528.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45650e+03 2.41841e+04 1.79379e+04 2.01633e+02 3.35180e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59482e+04 -2.11422e+03 -2.59409e+05 5.82872e+02 -1.44860e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48591e+04 -9.00008e+04 7.04382e+05 2.93638e+02 -1.62838e+02 Constr. rmsd 3.04689e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20764999 vol min/aver 0.335! load imb.: force 8.3% pme mesh/force 1.103 Step Time 20765000 41530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40371e+03 2.40362e+04 1.77936e+04 1.82677e+02 3.43775e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58346e+04 -1.97610e+03 -2.59125e+05 5.86662e+02 -1.44826e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52733e+04 -8.95529e+04 7.04444e+05 2.95855e+02 5.97252e+02 Constr. rmsd 2.96135e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20765999 vol min/aver 0.340! load imb.: force 10.4% pme mesh/force 1.068 Step Time 20766000 41532.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48116e+03 2.43429e+04 1.79262e+04 1.84412e+02 3.50185e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59631e+04 -2.15621e+03 -2.58957e+05 6.05876e+02 -1.44107e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54058e+04 -8.87016e+04 7.04473e+05 2.96563e+02 1.49006e+02 Constr. rmsd 3.11261e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20766999 vol min/aver 0.345! load imb.: force 10.1% pme mesh/force 1.084 Step Time 20767000 41534.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48477e+03 2.42776e+04 1.79502e+04 1.90781e+02 3.30658e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58306e+04 -2.61034e+03 -2.58502e+05 6.14078e+02 -1.44458e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42252e+04 -9.02327e+04 7.04637e+05 2.90244e+02 -5.02846e+02 Constr. rmsd 2.86275e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20767999 vol min/aver 0.353! load imb.: force 9.2% pme mesh/force 1.074 Step Time 20768000 41536.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46999e+03 2.49654e+04 1.78116e+04 1.79229e+02 3.38381e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56847e+04 -2.51329e+03 -2.58242e+05 5.77882e+02 -1.43683e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57631e+04 -8.79197e+04 7.04654e+05 2.98476e+02 2.49518e+02 Constr. rmsd 2.96829e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20768999 vol min/aver 0.344! load imb.: force 7.7% pme mesh/force 1.078 Step Time 20769000 41538.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51441e+03 2.45165e+04 1.80549e+04 1.56441e+02 3.52716e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58885e+04 -2.49970e+03 -2.59196e+05 6.14987e+02 -1.44423e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53092e+04 -8.91135e+04 7.04816e+05 2.96046e+02 1.17536e+02 Constr. rmsd 2.88816e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20769999 vol min/aver 0.337! load imb.: force 9.5% pme mesh/force 1.105 Step Time 20770000 41540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62499e+03 2.44493e+04 1.80998e+04 2.23350e+02 3.50402e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56317e+04 -2.35830e+03 -2.59170e+05 6.55481e+02 -1.44339e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55409e+04 -8.87985e+04 7.04807e+05 2.97287e+02 2.80433e+02 Constr. rmsd 2.95082e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20770999 vol min/aver 0.353! load imb.: force 11.2% pme mesh/force 1.077 Step Time 20771000 41542.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47915e+03 2.43240e+04 1.78715e+04 2.15234e+02 3.45671e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57215e+04 -2.34275e+03 -2.58544e+05 6.51188e+02 -1.44167e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47961e+04 -8.93711e+04 7.04951e+05 2.93300e+02 4.10968e+02 Constr. rmsd 3.03203e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20771999 vol min/aver 0.339! load imb.: force 9.4% pme mesh/force 1.101 Step Time 20772000 41544.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51626e+03 2.45928e+04 1.78735e+04 1.60591e+02 3.50025e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57206e+04 -2.46787e+03 -2.58544e+05 6.40505e+02 -1.44007e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55791e+04 -8.84284e+04 7.04820e+05 2.97491e+02 3.38550e+02 Constr. rmsd 3.05230e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20772999 vol min/aver 0.345! load imb.: force 11.0% pme mesh/force 1.084 Step Time 20773000 41546.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52736e+03 2.42211e+04 1.78561e+04 1.94457e+02 3.39605e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56967e+04 -2.03393e+03 -2.58930e+05 6.31466e+02 -1.44441e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56687e+04 -8.87725e+04 7.04714e+05 2.97971e+02 2.34234e+02 Constr. rmsd 2.98648e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20773999 vol min/aver 0.345! load imb.: force 12.6% pme mesh/force 1.088 Step Time 20774000 41548.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37631e+03 2.45860e+04 1.79637e+04 2.08106e+02 3.42148e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57417e+04 -2.79131e+03 -2.58742e+05 5.97969e+02 -1.44638e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47710e+04 -8.98670e+04 7.04695e+05 2.93166e+02 8.64988e+01 Constr. rmsd 2.83857e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20774999 vol min/aver 0.366! load imb.: force 9.9% pme mesh/force 1.077 Step Time 20775000 41550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56814e+03 2.40460e+04 1.80107e+04 1.75144e+02 3.39058e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59211e+04 -1.44037e+03 -2.59367e+05 6.18175e+02 -1.44078e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49532e+04 -8.91247e+04 7.04756e+05 2.94141e+02 -1.76985e+02 Constr. rmsd 3.06102e-06 DD step 20775999 vol min/aver 0.355 load imb.: force 14.8% pme mesh/force 1.024 Step Time 20776000 41552.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35468e+03 2.41981e+04 1.78847e+04 1.82350e+02 3.39344e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59806e+04 -2.99729e+03 -2.57926e+05 6.26025e+02 -1.44303e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49355e+04 -8.93678e+04 7.04777e+05 2.94046e+02 -2.42080e+02 Constr. rmsd 2.96204e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20776999 vol min/aver 0.329! load imb.: force 13.7% pme mesh/force 1.140 Step Time 20777000 41554.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42541e+03 2.42814e+04 1.78560e+04 2.34802e+02 3.37041e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58227e+04 -2.53406e+03 -2.58843e+05 6.00705e+02 -1.44786e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49285e+04 -8.98571e+04 7.04861e+05 2.94009e+02 -4.91247e+02 Constr. rmsd 2.96064e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20777999 vol min/aver 0.340! load imb.: force 11.0% pme mesh/force 1.067 Step Time 20778000 41556.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58571e+03 2.41284e+04 1.78341e+04 2.08982e+02 3.35420e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59519e+04 -2.61102e+03 -2.58895e+05 6.39063e+02 -1.44804e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56312e+04 -8.91728e+04 7.04872e+05 2.97770e+02 -4.55530e+02 Constr. rmsd 3.13279e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20778999 vol min/aver 0.350! load imb.: force 10.9% pme mesh/force 1.098 Step Time 20779000 41558.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67008e+03 2.48895e+04 1.77713e+04 1.66124e+02 3.45841e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58827e+04 -1.87822e+03 -2.58764e+05 6.28025e+02 -1.43177e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58219e+04 -8.73547e+04 7.04818e+05 2.98791e+02 2.88920e+02 Constr. rmsd 3.02009e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20779999 vol min/aver 0.363! load imb.: force 11.6% pme mesh/force 1.073 Step Time 20780000 41560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45011e+03 2.48784e+04 1.79963e+04 2.21540e+02 3.50644e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57936e+04 -2.52634e+03 -2.57808e+05 6.59766e+02 -1.42828e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57453e+04 -8.70830e+04 7.04863e+05 2.98381e+02 -2.81056e+02 Constr. rmsd 3.09042e-06 DD step 20780999 vol min/aver 0.350 load imb.: force 11.1% pme mesh/force 1.087 Step Time 20781000 41562.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40553e+03 2.43334e+04 1.78387e+04 1.84981e+02 3.51264e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59700e+04 -2.42803e+03 -2.58087e+05 6.37563e+02 -1.43632e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57440e+04 -8.78878e+04 7.04751e+05 2.98374e+02 3.79061e+02 Constr. rmsd 3.05794e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20781999 vol min/aver 0.348! load imb.: force 8.9% pme mesh/force 1.060 Step Time 20782000 41564.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53350e+03 2.40615e+04 1.79758e+04 1.91665e+02 3.38522e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60454e+04 -1.81913e+03 -2.59146e+05 6.42778e+02 -1.44130e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58503e+04 -8.82793e+04 7.04850e+05 2.98943e+02 1.19056e+01 Constr. rmsd 3.00098e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20782999 vol min/aver 0.348! load imb.: force 9.9% pme mesh/force 1.087 Step Time 20783000 41566.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61860e+03 2.42030e+04 1.78687e+04 1.90691e+02 3.47900e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58387e+04 -2.99836e+03 -2.57816e+05 6.40374e+02 -1.43976e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51039e+04 -8.88718e+04 7.05084e+05 2.94948e+02 6.29612e+01 Constr. rmsd 3.11631e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20783999 vol min/aver 0.325! load imb.: force 10.3% pme mesh/force 1.072 Step Time 20784000 41568.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52696e+03 2.43520e+04 1.78600e+04 1.58587e+02 3.48336e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59141e+04 -2.38689e+03 -2.58873e+05 5.55368e+02 -1.44410e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51191e+04 -8.92910e+04 7.05125e+05 2.95029e+02 -3.27084e+02 Constr. rmsd 2.88606e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20784999 vol min/aver 0.329! load imb.: force 14.7% pme mesh/force 1.035 Step Time 20785000 41570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43508e+03 2.46333e+04 1.78305e+04 1.95965e+02 3.49154e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57631e+04 -2.64735e+03 -2.57945e+05 6.27285e+02 -1.43616e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51056e+04 -8.85104e+04 7.05287e+05 2.94957e+02 -2.20940e+02 Constr. rmsd 3.15039e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20785999 vol min/aver 0.340! load imb.: force 9.5% pme mesh/force 1.071 Step Time 20786000 41572.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43610e+03 2.42930e+04 1.80639e+04 2.07832e+02 3.67105e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57075e+04 -2.95262e+03 -2.57555e+05 6.46195e+02 -1.43482e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.66448e+04 -8.68373e+04 7.05149e+05 3.03195e+02 1.65212e+02 Constr. rmsd 3.19599e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20786999 vol min/aver 0.338! load imb.: force 11.9% pme mesh/force 1.058 Step Time 20787000 41574.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42133e+03 2.44815e+04 1.78309e+04 1.53015e+02 3.48390e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59328e+04 -2.07665e+03 -2.58649e+05 6.14504e+02 -1.43808e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57487e+04 -8.80591e+04 7.05107e+05 2.98399e+02 1.59084e+02 Constr. rmsd 3.13886e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20787999 vol min/aver 0.362! load imb.: force 11.1% pme mesh/force 1.082 Step Time 20788000 41576.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39913e+03 2.44739e+04 1.79350e+04 1.82149e+02 3.34513e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58424e+04 -2.17219e+03 -2.58605e+05 6.40068e+02 -1.43960e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51295e+04 -8.88304e+04 7.05311e+05 2.95085e+02 1.89434e+02 Constr. rmsd 2.96639e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20788999 vol min/aver 0.370! load imb.: force 10.1% pme mesh/force 1.088 Step Time 20789000 41578.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42023e+03 2.42246e+04 1.78051e+04 1.51580e+02 3.50102e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60640e+04 -2.38063e+03 -2.58358e+05 6.18521e+02 -1.43953e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53838e+04 -8.85696e+04 7.05399e+05 2.96446e+02 9.19061e+01 Constr. rmsd 2.95534e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20789999 vol min/aver 0.352! load imb.: force 10.6% pme mesh/force 1.102 Step Time 20790000 41580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52803e+03 2.39980e+04 1.77347e+04 1.74320e+02 3.43397e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62610e+04 -2.38174e+03 -2.58584e+05 6.42197e+02 -1.44194e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58024e+04 -8.83911e+04 7.05418e+05 2.98687e+02 4.55361e+01 Constr. rmsd 3.03179e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20790999 vol min/aver 0.349! load imb.: force 10.9% pme mesh/force 1.105 Step Time 20791000 41582.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41657e+03 2.44146e+04 1.76941e+04 1.49534e+02 3.43752e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61350e+04 -1.96180e+03 -2.59774e+05 6.12402e+02 -1.44876e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55700e+04 -8.93063e+04 7.05443e+05 2.97442e+02 7.41915e+01 Constr. rmsd 2.92574e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20791999 vol min/aver 0.343! load imb.: force 11.1% pme mesh/force 1.092 Step Time 20792000 41584.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57095e+03 2.44462e+04 1.78386e+04 1.86684e+02 3.48212e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61905e+04 -2.79781e+03 -2.59061e+05 6.08104e+02 -1.44536e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54536e+04 -8.90822e+04 7.05552e+05 2.96820e+02 1.16186e+02 Constr. rmsd 3.00523e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20792999 vol min/aver 0.370! load imb.: force 15.0% pme mesh/force 1.089 Step Time 20793000 41586.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53189e+03 2.39472e+04 1.78617e+04 2.02826e+02 3.56011e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62328e+04 -2.55481e+03 -2.58763e+05 6.55201e+02 -1.44326e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52626e+04 -8.90637e+04 7.05596e+05 2.95797e+02 -1.30950e+02 Constr. rmsd 2.92002e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20793999 vol min/aver 0.346! load imb.: force 13.2% pme mesh/force 1.068 Step Time 20794000 41588.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28685e+03 2.46258e+04 1.79740e+04 1.93817e+02 3.44362e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61012e+04 -3.21146e+03 -2.58471e+05 6.22050e+02 -1.44435e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54714e+04 -8.89638e+04 7.05587e+05 2.96915e+02 -3.75171e+02 Constr. rmsd 2.99202e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20794999 vol min/aver 0.353! load imb.: force 10.6% pme mesh/force 1.097 Step Time 20795000 41590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61256e+03 2.44634e+04 1.79555e+04 1.52727e+02 3.50368e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61582e+04 -2.38753e+03 -2.59286e+05 6.16933e+02 -1.44210e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58300e+04 -8.83803e+04 7.05617e+05 2.98834e+02 -2.58968e+02 Constr. rmsd 3.20280e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20795999 vol min/aver 0.350! load imb.: force 12.6% pme mesh/force 1.094 Step Time 20796000 41592.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48139e+03 2.41720e+04 1.78956e+04 1.86493e+02 3.45509e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62294e+04 -2.33049e+03 -2.59713e+05 6.29440e+02 -1.44994e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55123e+04 -8.94815e+04 7.05607e+05 2.97134e+02 -6.29007e+01 Constr. rmsd 3.09368e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20796999 vol min/aver 0.349! load imb.: force 9.8% pme mesh/force 1.105 Step Time 20797000 41594.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38072e+03 2.43889e+04 1.79636e+04 1.77947e+02 3.58550e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60240e+04 -2.26503e+03 -2.59249e+05 6.35504e+02 -1.44358e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57977e+04 -8.85604e+04 7.05766e+05 2.98661e+02 -7.37215e+01 Constr. rmsd 3.08255e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20797999 vol min/aver 0.333! load imb.: force 9.2% pme mesh/force 1.098 Step Time 20798000 41596.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56093e+03 2.39833e+04 1.78044e+04 1.73231e+02 3.57723e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60662e+04 -2.55182e+03 -2.58877e+05 6.30676e+02 -1.44633e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55974e+04 -8.90355e+04 7.05713e+05 2.97589e+02 7.39966e+01 Constr. rmsd 2.89920e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20798999 vol min/aver 0.349! load imb.: force 10.8% pme mesh/force 1.092 Step Time 20799000 41598.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40315e+03 2.43837e+04 1.79389e+04 2.05452e+02 3.42790e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57778e+04 -1.86628e+03 -2.59118e+05 6.43741e+02 -1.44204e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54070e+04 -8.87968e+04 7.05706e+05 2.96570e+02 4.07887e+02 Constr. rmsd 3.06769e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20799999 vol min/aver 0.349! load imb.: force 12.3% pme mesh/force 1.082 Step Time 20800000 41600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43506e+03 2.38848e+04 1.78751e+04 2.11907e+02 3.61206e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57885e+04 -2.42710e+03 -2.59264e+05 6.01863e+02 -1.45282e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58363e+04 -8.94453e+04 7.05624e+05 2.98868e+02 3.57155e+02 Constr. rmsd 3.04509e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20800999 vol min/aver 0.337! load imb.: force 8.6% pme mesh/force 1.086 Step Time 20801000 41602.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44146e+03 2.43490e+04 1.78991e+04 1.92450e+02 3.42080e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55426e+04 -2.25551e+03 -2.58950e+05 6.26825e+02 -1.44733e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49674e+04 -8.97661e+04 7.05782e+05 2.94217e+02 -5.54940e+01 Constr. rmsd 3.02562e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20801999 vol min/aver 0.350! load imb.: force 10.0% pme mesh/force 1.080 Step Time 20802000 41604.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40342e+03 2.43811e+04 1.78415e+04 2.31286e+02 3.49802e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60565e+04 -2.61108e+03 -2.58883e+05 6.62961e+02 -1.44419e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46383e+04 -8.97805e+04 7.05759e+05 2.92456e+02 -5.24854e+01 Constr. rmsd 3.03338e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20802999 vol min/aver 0.358! load imb.: force 11.9% pme mesh/force 1.076 Step Time 20803000 41606.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57713e+03 2.43656e+04 1.79897e+04 1.68204e+02 3.53714e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60653e+04 -1.98967e+03 -2.58878e+05 6.66481e+02 -1.43498e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50997e+04 -8.83987e+04 7.05605e+05 2.94925e+02 -4.96985e+02 Constr. rmsd 2.90458e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20803999 vol min/aver 0.350! load imb.: force 10.1% pme mesh/force 1.069 Step Time 20804000 41608.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32213e+03 2.46208e+04 1.77882e+04 1.54299e+02 3.37341e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56998e+04 -2.00593e+03 -2.59063e+05 6.29987e+02 -1.44480e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47630e+04 -8.97170e+04 7.05636e+05 2.93123e+02 -1.71441e+02 Constr. rmsd 3.07245e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20804999 vol min/aver 0.343! load imb.: force 13.4% pme mesh/force 1.098 Step Time 20805000 41610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45311e+03 2.40118e+04 1.77555e+04 2.00182e+02 3.45542e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59317e+04 -1.83706e+03 -2.59260e+05 6.30826e+02 -1.44659e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49773e+04 -8.96812e+04 7.05637e+05 2.94270e+02 3.81423e+01 Constr. rmsd 3.04541e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20805999 vol min/aver 0.334! load imb.: force 9.4% pme mesh/force 1.059 Step Time 20806000 41612.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22506e+03 2.44133e+04 1.77829e+04 1.99791e+02 3.35152e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55890e+04 -1.76814e+03 -2.58806e+05 6.19757e+02 -1.44392e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50419e+04 -8.93506e+04 7.05784e+05 2.94616e+02 1.27065e+02 Constr. rmsd 2.98296e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20806999 vol min/aver 0.336! load imb.: force 10.1% pme mesh/force 1.088 Step Time 20807000 41614.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46730e+03 2.46605e+04 1.79461e+04 1.52589e+02 3.48140e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57398e+04 -2.10981e+03 -2.58588e+05 6.13094e+02 -1.43637e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52440e+04 -8.83935e+04 7.05880e+05 2.95698e+02 1.22417e+02 Constr. rmsd 3.00200e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20807999 vol min/aver 0.327! load imb.: force 16.1% pme mesh/force 1.033 Step Time 20808000 41616.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69141e+03 2.42937e+04 1.78367e+04 1.76957e+02 3.43979e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59243e+04 -2.12322e+03 -2.58822e+05 6.59448e+02 -1.43923e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50494e+04 -8.88732e+04 7.05750e+05 2.94656e+02 -5.17121e+02 Constr. rmsd 2.99439e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20808999 vol min/aver 0.341! load imb.: force 12.4% pme mesh/force 1.098 Step Time 20809000 41618.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42668e+03 2.43115e+04 1.79665e+04 1.72698e+02 3.57202e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58483e+04 -2.32715e+03 -2.58544e+05 6.41414e+02 -1.43932e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50326e+04 -8.88994e+04 7.05799e+05 2.94566e+02 -3.55911e+01 Constr. rmsd 2.96653e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20809999 vol min/aver 0.332! load imb.: force 8.8% pme mesh/force 1.093 Step Time 20810000 41620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49504e+03 2.41696e+04 1.78032e+04 1.98415e+02 3.49530e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60084e+04 -1.64452e+03 -2.59542e+05 6.54941e+02 -1.44361e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61072e+04 -8.82542e+04 7.05872e+05 3.00318e+02 -1.41096e+02 Constr. rmsd 3.00357e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20810999 vol min/aver 0.349! load imb.: force 9.6% pme mesh/force 1.039 Step Time 20811000 41622.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47625e+03 2.43122e+04 1.78643e+04 1.95982e+02 3.48648e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58665e+04 -2.62897e+03 -2.57488e+05 6.20009e+02 -1.43295e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53414e+04 -8.79537e+04 7.05822e+05 2.96219e+02 -4.08307e+02 Constr. rmsd 3.06328e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20811999 vol min/aver 0.347! load imb.: force 10.8% pme mesh/force 1.051 Step Time 20812000 41624.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50517e+03 2.36485e+04 1.80489e+04 1.49349e+02 3.47118e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58048e+04 -2.18860e+03 -2.58320e+05 6.81921e+02 -1.44199e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47861e+04 -8.94129e+04 7.05840e+05 2.93247e+02 1.12906e+02 Constr. rmsd 2.91619e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20812999 vol min/aver 0.345! load imb.: force 10.2% pme mesh/force 1.073 Step Time 20813000 41626.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49898e+03 2.41639e+04 1.80289e+04 1.93479e+02 3.45163e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58423e+04 -2.42631e+03 -2.58132e+05 6.43638e+02 -1.43735e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56753e+04 -8.80599e+04 7.05915e+05 2.98006e+02 -2.91564e+02 Constr. rmsd 2.90982e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20813999 vol min/aver 0.321! load imb.: force 12.8% pme mesh/force 1.026 Step Time 20814000 41628.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34549e+03 2.43435e+04 1.79748e+04 2.01153e+02 3.44073e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58273e+04 -2.47517e+03 -2.58833e+05 6.23262e+02 -1.44552e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60404e+04 -8.85112e+04 7.06201e+05 2.99960e+02 1.66146e+02 Constr. rmsd 2.97848e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20814999 vol min/aver 0.317! load imb.: force 10.1% pme mesh/force 1.067 Step Time 20815000 41630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42004e+03 2.45512e+04 1.81014e+04 2.35511e+02 3.49726e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57183e+04 -2.45789e+03 -2.58773e+05 6.11420e+02 -1.44096e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53242e+04 -8.87718e+04 7.06258e+05 2.96127e+02 1.52395e+02 Constr. rmsd 3.05147e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20815999 vol min/aver 0.320! load imb.: force 11.9% pme mesh/force 1.036 Step Time 20816000 41632.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58618e+03 2.42846e+04 1.77811e+04 2.06222e+02 3.37835e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54841e+04 -1.93864e+03 -2.59163e+05 6.51552e+02 -1.44729e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46861e+04 -9.00431e+04 7.06259e+05 2.92711e+02 -6.90378e+02 Constr. rmsd 2.93787e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20816999 vol min/aver 0.336! load imb.: force 10.2% pme mesh/force 1.055 Step Time 20817000 41634.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45303e+03 2.44429e+04 1.77277e+04 1.86971e+02 3.41831e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56238e+04 -3.22255e+03 -2.58219e+05 6.17718e+02 -1.44972e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55749e+04 -8.93967e+04 7.06358e+05 2.97469e+02 -3.00400e+00 Constr. rmsd 3.02076e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20817999 vol min/aver 0.349! load imb.: force 9.1% pme mesh/force 1.074 Step Time 20818000 41636.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46488e+03 2.41998e+04 1.79703e+04 1.84886e+02 3.55298e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54612e+04 -2.24733e+03 -2.58422e+05 6.31716e+02 -1.44203e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59948e+04 -8.82083e+04 7.06432e+05 2.99716e+02 1.99870e+02 Constr. rmsd 2.98438e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20818999 vol min/aver 0.366! load imb.: force 10.7% pme mesh/force 1.102 Step Time 20819000 41638.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49885e+03 2.42302e+04 1.79185e+04 1.94004e+02 3.36410e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57002e+04 -2.10942e+03 -2.58743e+05 6.47337e+02 -1.44299e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53935e+04 -8.89055e+04 7.06453e+05 2.96498e+02 9.87889e+01 Constr. rmsd 3.19499e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20819999 vol min/aver 0.330! load imb.: force 10.5% pme mesh/force 1.057 Step Time 20820000 41640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63683e+03 2.43051e+04 1.81429e+04 1.84117e+02 3.47009e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57984e+04 -2.51391e+03 -2.58813e+05 6.24356e+02 -1.44166e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50008e+04 -8.91647e+04 7.06572e+05 2.94396e+02 6.11677e+00 Constr. rmsd 2.97895e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20820999 vol min/aver 0.343! load imb.: force 10.3% pme mesh/force 1.055 Step Time 20821000 41642.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55336e+03 2.43837e+04 1.79698e+04 1.59972e+02 3.38265e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55993e+04 -2.48769e+03 -2.58821e+05 6.25204e+02 -1.44635e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55968e+04 -8.90382e+04 7.06704e+05 2.97586e+02 -1.78965e+02 Constr. rmsd 2.95692e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20821999 vol min/aver 0.355! load imb.: force 9.4% pme mesh/force 1.057 Step Time 20822000 41644.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55060e+03 2.45800e+04 1.80149e+04 2.27045e+02 3.47562e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55459e+04 -3.29417e+03 -2.57303e+05 6.46095e+02 -1.43557e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60002e+04 -8.75569e+04 7.06452e+05 2.99745e+02 -2.37969e+02 Constr. rmsd 3.12777e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20822999 vol min/aver 0.338! load imb.: force 11.3% pme mesh/force 1.034 Step Time 20823000 41646.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53148e+03 2.46734e+04 1.80840e+04 2.26067e+02 3.40755e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55766e+04 -2.22989e+03 -2.57680e+05 6.15891e+02 -1.42795e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58105e+04 -8.69845e+04 7.06472e+05 2.98730e+02 7.24863e+01 Constr. rmsd 2.91835e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20823999 vol min/aver 0.329! load imb.: force 10.5% pme mesh/force 1.065 Step Time 20824000 41648.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47007e+03 2.42755e+04 1.80853e+04 2.02401e+02 3.43892e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57358e+04 -2.17030e+03 -2.57569e+05 5.99553e+02 -1.42932e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50169e+04 -8.79149e+04 7.06424e+05 2.94482e+02 -6.12067e+02 Constr. rmsd 2.94950e-06 DD step 20824999 vol min/aver 0.340 load imb.: force 11.6% pme mesh/force 1.133 Step Time 20825000 41650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44793e+03 2.40244e+04 1.79470e+04 1.84411e+02 3.41397e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54955e+04 -1.71886e+03 -2.59101e+05 6.00278e+02 -1.44707e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48173e+04 -8.98892e+04 7.06399e+05 2.93414e+02 -2.76560e+02 Constr. rmsd 2.89683e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20825999 vol min/aver 0.349! load imb.: force 9.0% pme mesh/force 1.094 Step Time 20826000 41652.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35542e+03 2.44870e+04 1.78557e+04 1.77286e+02 3.30228e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56127e+04 -2.28248e+03 -2.58390e+05 6.21459e+02 -1.44260e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53813e+04 -8.88788e+04 7.06505e+05 2.96432e+02 -6.39448e+01 Constr. rmsd 3.07012e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20826999 vol min/aver 0.341! load imb.: force 13.4% pme mesh/force 1.075 Step Time 20827000 41654.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44244e+03 2.46429e+04 1.79826e+04 1.71923e+02 3.46304e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57736e+04 -2.11350e+03 -2.58636e+05 6.46095e+02 -1.43627e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52579e+04 -8.83691e+04 7.06492e+05 2.95772e+02 -3.70966e+02 Constr. rmsd 2.89714e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20827999 vol min/aver 0.348! load imb.: force 8.4% pme mesh/force 1.098 Step Time 20828000 41656.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54032e+03 2.47549e+04 1.80012e+04 2.11048e+02 3.35816e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57122e+04 -2.20923e+03 -2.58675e+05 6.22702e+02 -1.43684e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63994e+04 -8.72846e+04 7.06468e+05 3.01882e+02 -2.97152e+02 Constr. rmsd 3.16051e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20828999 vol min/aver 0.336! load imb.: force 13.9% pme mesh/force 1.081 Step Time 20829000 41658.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43036e+03 2.44413e+04 1.79862e+04 1.78059e+02 3.47669e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57975e+04 -3.07534e+03 -2.57586e+05 6.18066e+02 -1.43734e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54566e+04 -8.82770e+04 7.06663e+05 2.96836e+02 -1.76045e+02 Constr. rmsd 2.91470e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20829999 vol min/aver 0.328! load imb.: force 24.8% pme mesh/force 0.995 Step Time 20830000 41660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40492e+03 2.41866e+04 1.80130e+04 1.78432e+02 3.40215e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56863e+04 -2.63177e+03 -2.57629e+05 6.39154e+02 -1.43750e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54605e+04 -8.82895e+04 7.06709e+05 2.96857e+02 2.03819e+02 Constr. rmsd 2.99447e-06 DD step 20830999 vol min/aver 0.324 load imb.: force 10.2% pme mesh/force 1.094 Step Time 20831000 41662.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55008e+03 2.44455e+04 1.78327e+04 1.80067e+02 3.37862e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56896e+04 -2.39553e+03 -2.58553e+05 5.94629e+02 -1.44278e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51744e+04 -8.91034e+04 7.06794e+05 2.95325e+02 1.17281e+01 Constr. rmsd 3.09206e-06 DD step 20831999 vol min/aver 0.315 load imb.: force 10.8% pme mesh/force 1.075 Step Time 20832000 41664.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40465e+03 2.43466e+04 1.79107e+04 1.79533e+02 3.27436e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58112e+04 -2.31685e+03 -2.58809e+05 5.95557e+02 -1.44603e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53745e+04 -8.92285e+04 7.06780e+05 2.96396e+02 -3.25822e+02 Constr. rmsd 3.05425e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20832999 vol min/aver 0.323! load imb.: force 10.4% pme mesh/force 1.066 Step Time 20833000 41666.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40841e+03 2.46993e+04 1.79683e+04 2.25174e+02 3.52692e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58268e+04 -2.34233e+03 -2.58826e+05 6.07699e+02 -1.43906e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55582e+04 -8.83473e+04 7.06913e+05 2.97380e+02 3.55629e+02 Constr. rmsd 2.99905e-06 DD step 20833999 vol min/aver 0.329 load imb.: force 12.3% pme mesh/force 1.042 Step Time 20834000 41668.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60578e+03 2.41866e+04 1.80018e+04 1.83729e+02 3.35045e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56421e+04 -2.27004e+03 -2.59127e+05 6.40549e+02 -1.44786e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48232e+04 -8.99627e+04 7.07012e+05 2.93445e+02 -7.25937e+02 Constr. rmsd 2.95004e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20834999 vol min/aver 0.334! load imb.: force 12.7% pme mesh/force 1.058 Step Time 20835000 41670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52473e+03 2.41125e+04 1.79786e+04 1.81283e+02 3.48052e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56660e+04 -1.69794e+03 -2.59517e+05 6.52827e+02 -1.44618e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53692e+04 -8.92489e+04 7.07095e+05 2.96368e+02 1.99613e+02 Constr. rmsd 2.99912e-06 DD step 20835999 vol min/aver 0.330 load imb.: force 13.9% pme mesh/force 1.070 Step Time 20836000 41672.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40961e+03 2.43582e+04 1.82220e+04 1.98628e+02 3.37309e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58365e+04 -2.58899e+03 -2.59012e+05 5.93415e+02 -1.44609e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55507e+04 -8.90588e+04 7.07232e+05 2.97339e+02 -1.39887e+02 Constr. rmsd 3.01598e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20836999 vol min/aver 0.344! load imb.: force 10.9% pme mesh/force 1.042 Step Time 20837000 41674.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36890e+03 2.44974e+04 1.80100e+04 1.67441e+02 3.46628e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59300e+04 -1.91169e+03 -2.59499e+05 6.15443e+02 -1.44355e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50496e+04 -8.93057e+04 7.07365e+05 2.94657e+02 2.96942e+02 Constr. rmsd 3.06079e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20837999 vol min/aver 0.341! load imb.: force 16.3% pme mesh/force 1.050 Step Time 20838000 41676.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54293e+03 2.40862e+04 1.80038e+04 1.83188e+02 3.43053e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58085e+04 -2.87113e+03 -2.58803e+05 6.11436e+02 -1.45007e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50471e+04 -8.99601e+04 7.07240e+05 2.94644e+02 -1.86552e+02 Constr. rmsd 3.06182e-06 DD step 20838999 vol min/aver 0.336 load imb.: force 8.7% pme mesh/force 1.067 Step Time 20839000 41678.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50630e+03 2.40301e+04 1.78229e+04 1.88851e+02 3.42548e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59142e+04 -2.17828e+03 -2.59229e+05 6.11837e+02 -1.44908e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54682e+04 -8.94397e+04 7.07403e+05 2.96898e+02 -2.54709e+00 Constr. rmsd 3.15226e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20839999 vol min/aver 0.335! load imb.: force 9.3% pme mesh/force 1.086 Step Time 20840000 41680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43142e+03 2.40820e+04 1.79576e+04 2.25920e+02 3.41750e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60471e+04 -2.00180e+03 -2.59184e+05 6.20957e+02 -1.44403e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54256e+04 -8.89772e+04 7.07505e+05 2.96670e+02 1.91824e+02 Constr. rmsd 3.00753e-06 DD step 20840999 vol min/aver 0.304 load imb.: force 9.9% pme mesh/force 1.078 Step Time 20841000 41682.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55826e+03 2.42807e+04 1.80161e+04 1.93805e+02 3.49834e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60278e+04 -3.36204e+03 -2.58054e+05 6.12589e+02 -1.44229e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53164e+04 -8.89126e+04 7.07237e+05 2.96085e+02 -6.40434e+02 Constr. rmsd 3.00805e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20841999 vol min/aver 0.328! load imb.: force 12.6% pme mesh/force 1.093 Step Time 20842000 41684.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53178e+03 2.37604e+04 1.80880e+04 1.81681e+02 3.52734e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60838e+04 -2.75965e+03 -2.58473e+05 6.33361e+02 -1.44426e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47556e+04 -8.96709e+04 7.07504e+05 2.93083e+02 1.27294e+02 Constr. rmsd 2.92069e-06 DD step 20842999 vol min/aver 0.367 load imb.: force 14.0% pme mesh/force 1.099 Step Time 20843000 41686.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.76810e+03 2.45668e+04 1.79678e+04 1.84909e+02 3.34803e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59679e+04 -2.54029e+03 -2.59084e+05 6.33959e+02 -1.44187e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45508e+04 -8.96364e+04 7.07504e+05 2.91987e+02 -2.38388e+02 Constr. rmsd 2.90962e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20843999 vol min/aver 0.357! load imb.: force 9.4% pme mesh/force 1.061 Step Time 20844000 41688.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59297e+03 2.43462e+04 1.81120e+04 1.92027e+02 3.40619e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61967e+04 -2.27637e+03 -2.59307e+05 5.75010e+02 -1.44162e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53056e+04 -8.88563e+04 7.07527e+05 2.96027e+02 3.89799e+01 Constr. rmsd 2.97445e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20844999 vol min/aver 0.335! load imb.: force 11.1% pme mesh/force 1.068 Step Time 20845000 41690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46091e+03 2.44169e+04 1.79912e+04 1.89387e+02 3.37317e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61834e+04 -2.01660e+03 -2.59362e+05 5.88493e+02 -1.44175e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47504e+04 -8.94244e+04 7.07589e+05 2.93056e+02 -2.77199e+02 Constr. rmsd 3.03000e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20845999 vol min/aver 0.338! load imb.: force 10.6% pme mesh/force 1.059 Step Time 20846000 41692.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54184e+03 2.43452e+04 1.80804e+04 1.86343e+02 3.41611e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63491e+04 -2.49607e+03 -2.58812e+05 6.12999e+02 -1.43777e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52449e+04 -8.85317e+04 7.07504e+05 2.95703e+02 1.41956e+02 Constr. rmsd 3.05358e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20846999 vol min/aver 0.341! load imb.: force 10.5% pme mesh/force 1.072 Step Time 20847000 41694.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56319e+03 2.42531e+04 1.79464e+04 1.89267e+02 3.47769e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63653e+04 -2.30094e+03 -2.59164e+05 6.30721e+02 -1.44040e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55146e+04 -8.85250e+04 7.07646e+05 2.97146e+02 1.01945e+02 Constr. rmsd 2.84457e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20847999 vol min/aver 0.349! load imb.: force 11.2% pme mesh/force 1.098 Step Time 20848000 41696.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60701e+03 2.43119e+04 1.79514e+04 2.13739e+02 3.42230e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63080e+04 -2.58454e+03 -2.60044e+05 6.57731e+02 -1.45157e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47927e+04 -9.03640e+04 7.07707e+05 2.93282e+02 -2.10199e+01 Constr. rmsd 2.85216e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20848999 vol min/aver 0.309! load imb.: force 10.1% pme mesh/force 1.056 Step Time 20849000 41698.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61687e+03 2.45505e+04 1.79918e+04 1.69249e+02 3.33534e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62947e+04 -2.54611e+03 -2.58657e+05 6.24153e+02 -1.43621e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50839e+04 -8.85369e+04 7.07691e+05 2.94840e+02 -3.25320e+02 Constr. rmsd 3.03733e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20849999 vol min/aver 0.347! load imb.: force 10.2% pme mesh/force 1.073 Step Time 20850000 41700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69090e+03 2.44326e+04 1.81038e+04 1.93238e+02 3.36050e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60122e+04 -3.10258e+03 -2.57347e+05 6.34782e+02 -1.43022e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51083e+04 -8.79132e+04 7.07569e+05 2.94972e+02 -3.36429e+02 Constr. rmsd 2.89339e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20850999 vol min/aver 0.335! load imb.: force 10.0% pme mesh/force 1.111 Step Time 20851000 41702.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55393e+03 2.44425e+04 1.79605e+04 1.87120e+02 3.41282e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61400e+04 -2.80991e+03 -2.58535e+05 6.22338e+02 -1.44025e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45435e+04 -8.94818e+04 7.07715e+05 2.91948e+02 -1.90005e+02 Constr. rmsd 2.91624e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20851999 vol min/aver 0.313! load imb.: force 10.4% pme mesh/force 1.102 Step Time 20852000 41704.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44300e+03 2.43035e+04 1.81810e+04 1.58128e+02 3.42635e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62381e+04 -1.95663e+03 -2.59856e+05 6.32667e+02 -1.44430e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45182e+04 -8.99119e+04 7.07734e+05 2.91813e+02 5.15155e+02 Constr. rmsd 2.96517e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20852999 vol min/aver 0.331! load imb.: force 11.1% pme mesh/force 1.093 Step Time 20853000 41706.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40697e+03 2.40820e+04 1.76701e+04 2.04116e+02 3.41131e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65782e+04 -2.07668e+03 -2.60035e+05 6.15629e+02 -1.45143e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46009e+04 -9.05422e+04 7.07626e+05 2.92256e+02 1.57038e+02 Constr. rmsd 2.92690e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20853999 vol min/aver 0.337! load imb.: force 8.9% pme mesh/force 1.084 Step Time 20854000 41708.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46260e+03 2.40629e+04 1.81026e+04 1.78199e+02 3.43806e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61248e+04 -2.41466e+03 -2.58865e+05 6.35184e+02 -1.44275e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54522e+04 -8.88228e+04 7.07677e+05 2.96812e+02 -2.14870e+02 Constr. rmsd 2.95503e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20854999 vol min/aver 0.348! load imb.: force 11.2% pme mesh/force 1.103 Step Time 20855000 41710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50440e+03 2.43266e+04 1.77943e+04 1.49015e+02 3.39002e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59548e+04 -2.29263e+03 -2.59007e+05 5.81924e+02 -1.44598e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54694e+04 -8.91290e+04 7.07733e+05 2.96904e+02 -6.01485e+00 Constr. rmsd 2.94010e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20855999 vol min/aver 0.349! load imb.: force 8.8% pme mesh/force 1.094 Step Time 20856000 41712.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58463e+03 2.42121e+04 1.79714e+04 1.80757e+02 3.41399e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61049e+04 -2.40213e+03 -2.58966e+05 6.38883e+02 -1.44262e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45707e+04 -8.96909e+04 7.07908e+05 2.92094e+02 2.71315e+02 Constr. rmsd 2.98638e-06 DD step 20856999 vol min/aver 0.356 load imb.: force 11.5% pme mesh/force 1.061 Step Time 20857000 41714.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33919e+03 2.45447e+04 1.79539e+04 1.66078e+02 3.38428e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61130e+04 -3.05054e+03 -2.58152e+05 5.90753e+02 -1.44110e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54186e+04 -8.86917e+04 7.07843e+05 2.96632e+02 -5.45023e+02 Constr. rmsd 2.97472e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20857999 vol min/aver 0.328! load imb.: force 7.5% pme mesh/force 1.104 Step Time 20858000 41716.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54930e+03 2.43937e+04 1.78186e+04 1.71220e+02 3.42344e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61076e+04 -2.78658e+03 -2.58016e+05 6.20731e+02 -1.43718e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59233e+04 -8.77943e+04 7.07831e+05 2.99334e+02 -1.76681e+02 Constr. rmsd 3.07137e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20858999 vol min/aver 0.346! load imb.: force 10.3% pme mesh/force 1.085 Step Time 20859000 41718.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59336e+03 2.44159e+04 1.80034e+04 2.03688e+02 3.45910e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61368e+04 -2.64187e+03 -2.58141e+05 6.44256e+02 -1.43326e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57072e+04 -8.76193e+04 7.08008e+05 2.98177e+02 -4.41798e+01 Constr. rmsd 3.00201e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20859999 vol min/aver 0.350! load imb.: force 10.5% pme mesh/force 1.065 Step Time 20860000 41720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48886e+03 2.45413e+04 1.79845e+04 1.79546e+02 3.43899e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62640e+04 -2.90636e+03 -2.58142e+05 6.89666e+02 -1.43462e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54596e+04 -8.80021e+04 7.08069e+05 2.96852e+02 -4.22370e+01 Constr. rmsd 3.02535e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20860999 vol min/aver 0.337! load imb.: force 11.3% pme mesh/force 1.103 Step Time 20861000 41722.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43908e+03 2.44230e+04 1.79766e+04 1.96359e+02 3.44728e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62218e+04 -2.32144e+03 -2.58698e+05 6.29625e+02 -1.43685e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50506e+04 -8.86348e+04 7.08015e+05 2.94662e+02 1.64910e+02 Constr. rmsd 2.96541e-06 DD step 20861999 vol min/aver 0.338 load imb.: force 12.8% pme mesh/force 1.085 Step Time 20862000 41724.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40789e+03 2.40747e+04 1.79585e+04 2.13798e+02 3.55016e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64009e+04 -2.50549e+03 -2.58704e+05 6.16186e+02 -1.43987e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49799e+04 -8.90071e+04 7.08125e+05 2.94284e+02 1.29789e+02 Constr. rmsd 3.00971e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20862999 vol min/aver 0.344! load imb.: force 11.6% pme mesh/force 1.072 Step Time 20863000 41726.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47693e+03 2.41344e+04 1.81152e+04 1.45655e+02 3.49479e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64471e+04 -2.57549e+03 -2.59100e+05 6.43910e+02 -1.44218e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52894e+04 -8.89281e+04 7.08116e+05 2.95940e+02 9.76308e+01 Constr. rmsd 2.96108e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20863999 vol min/aver 0.344! load imb.: force 13.9% pme mesh/force 1.100 Step Time 20864000 41728.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56910e+03 2.44250e+04 1.79005e+04 1.74747e+02 3.39066e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61348e+04 -2.02690e+03 -2.59071e+05 6.35256e+02 -1.43867e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47184e+04 -8.91491e+04 7.08163e+05 2.92884e+02 3.34289e+02 Constr. rmsd 2.98162e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20864999 vol min/aver 0.321! load imb.: force 11.8% pme mesh/force 1.093 Step Time 20865000 41730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44925e+03 2.43925e+04 1.78847e+04 1.53810e+02 3.49862e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64997e+04 -1.87757e+03 -2.59232e+05 5.82075e+02 -1.43649e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49187e+04 -8.87299e+04 7.08146e+05 2.93956e+02 3.47938e+02 Constr. rmsd 2.97380e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20865999 vol min/aver 0.324! load imb.: force 10.5% pme mesh/force 1.100 Step Time 20866000 41732.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46882e+03 2.44584e+04 1.79939e+04 1.44329e+02 3.40443e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63930e+04 -2.52565e+03 -2.58544e+05 6.49469e+02 -1.43557e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56221e+04 -8.79350e+04 7.08320e+05 2.97721e+02 -5.84741e+01 Constr. rmsd 2.94110e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20866999 vol min/aver 0.340! load imb.: force 14.2% pme mesh/force 1.062 Step Time 20867000 41734.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40864e+03 2.43106e+04 1.79048e+04 2.05936e+02 3.33662e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63647e+04 -1.88389e+03 -2.59086e+05 6.16871e+02 -1.43822e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58246e+04 -8.79969e+04 7.08413e+05 2.98805e+02 2.31768e+02 Constr. rmsd 3.00936e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20867999 vol min/aver 0.344! load imb.: force 10.3% pme mesh/force 1.078 Step Time 20868000 41736.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57925e+03 2.40795e+04 1.80306e+04 1.91775e+02 3.49546e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64637e+04 -2.25343e+03 -2.59424e+05 5.90167e+02 -1.44247e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53894e+04 -8.88578e+04 7.08418e+05 2.96476e+02 1.07764e+02 Constr. rmsd 3.01418e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20868999 vol min/aver 0.344! load imb.: force 9.6% pme mesh/force 1.094 Step Time 20869000 41738.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43585e+03 2.45655e+04 1.79968e+04 1.85455e+02 3.40778e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61818e+04 -2.14839e+03 -2.58565e+05 5.85989e+02 -1.43354e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61219e+04 -8.72319e+04 7.08249e+05 3.00397e+02 -6.22289e+00 Constr. rmsd 2.97120e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20869999 vol min/aver 0.334! load imb.: force 9.9% pme mesh/force 1.085 Step Time 20870000 41740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52524e+03 2.45326e+04 1.79359e+04 1.88249e+02 3.43993e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62172e+04 -2.47417e+03 -2.58052e+05 6.52480e+02 -1.43034e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63887e+04 -8.66457e+04 7.08412e+05 3.01825e+02 6.07186e+01 Constr. rmsd 3.03675e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20870999 vol min/aver 0.332! load imb.: force 9.0% pme mesh/force 1.068 Step Time 20871000 41742.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52847e+03 2.41110e+04 1.82871e+04 1.91791e+02 3.45826e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62865e+04 -1.71021e+03 -2.58785e+05 6.27482e+02 -1.43005e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55426e+04 -8.74623e+04 7.08445e+05 2.97296e+02 2.57655e+02 Constr. rmsd 2.93979e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20871999 vol min/aver 0.332! load imb.: force 12.9% pme mesh/force 1.099 Step Time 20872000 41744.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43306e+03 2.40967e+04 1.81454e+04 1.92016e+02 3.45180e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64629e+04 -2.06820e+03 -2.59799e+05 6.04767e+02 -1.44480e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54572e+04 -8.90232e+04 7.08478e+05 2.96839e+02 7.42953e+01 Constr. rmsd 2.94547e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20872999 vol min/aver 0.353! load imb.: force 10.7% pme mesh/force 1.091 Step Time 20873000 41746.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45227e+03 2.43744e+04 1.79253e+04 1.81111e+02 3.45589e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66456e+04 -1.72694e+03 -2.59836e+05 5.70144e+02 -1.43958e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55437e+04 -8.84140e+04 7.08685e+05 2.97302e+02 1.42966e+02 Constr. rmsd 3.01698e-06 DD step 20873999 vol min/aver 0.345 load imb.: force 8.5% pme mesh/force 1.091 Step Time 20874000 41748.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47038e+03 2.39663e+04 1.79007e+04 2.34559e+02 3.57169e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67084e+04 -2.36684e+03 -2.59254e+05 6.12489e+02 -1.44156e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54367e+04 -8.87196e+04 7.08631e+05 2.96729e+02 1.79510e+02 Constr. rmsd 2.95936e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20874999 vol min/aver 0.351! load imb.: force 9.2% pme mesh/force 1.085 Step Time 20875000 41750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47079e+03 2.45222e+04 1.78821e+04 2.00805e+02 3.41349e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64403e+04 -2.63409e+03 -2.58799e+05 5.72095e+02 -1.43932e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59111e+04 -8.80205e+04 7.08669e+05 2.99268e+02 1.50106e+02 Constr. rmsd 2.97203e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20875999 vol min/aver 0.341! load imb.: force 9.9% pme mesh/force 1.076 Step Time 20876000 41752.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50389e+03 2.42255e+04 1.79450e+04 1.92764e+02 3.28051e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62502e+04 -2.20166e+03 -2.59280e+05 6.14503e+02 -1.44470e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56705e+04 -8.87992e+04 7.08690e+05 2.97980e+02 -5.68320e+01 Constr. rmsd 3.02230e-06 DD step 20876999 vol min/aver 0.343 load imb.: force 9.9% pme mesh/force 1.074 Step Time 20877000 41754.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41001e+03 2.44482e+04 1.78828e+04 2.16850e+02 3.53080e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61260e+04 -2.26816e+03 -2.58857e+05 6.38961e+02 -1.43871e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51844e+04 -8.86869e+04 7.08706e+05 2.95379e+02 9.49687e+01 Constr. rmsd 3.00038e-06 DD step 20877999 vol min/aver 0.363 load imb.: force 10.1% pme mesh/force 1.073 Step Time 20878000 41756.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41706e+03 2.41483e+04 1.80431e+04 2.23739e+02 3.45429e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63006e+04 -2.54277e+03 -2.59115e+05 6.40383e+02 -1.44430e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58851e+04 -8.85449e+04 7.08837e+05 2.99129e+02 1.15769e+02 Constr. rmsd 2.97250e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20878999 vol min/aver 0.350! load imb.: force 11.0% pme mesh/force 1.072 Step Time 20879000 41758.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33687e+03 2.41298e+04 1.79651e+04 1.58571e+02 3.43756e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61671e+04 -2.07007e+03 -2.59390e+05 6.44358e+02 -1.44621e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60308e+04 -8.85903e+04 7.08753e+05 2.99909e+02 4.52043e+02 Constr. rmsd 3.03719e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20879999 vol min/aver 0.370! load imb.: force 11.6% pme mesh/force 1.091 Step Time 20880000 41760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54142e+03 2.41022e+04 1.78929e+04 1.70123e+02 3.53605e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63760e+04 -2.38287e+03 -2.58751e+05 6.09459e+02 -1.43906e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50437e+04 -8.88622e+04 7.08916e+05 2.94625e+02 5.77471e+02 Constr. rmsd 3.04045e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20880999 vol min/aver 0.348! load imb.: force 9.6% pme mesh/force 1.101 Step Time 20881000 41762.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53340e+03 2.44252e+04 1.78986e+04 1.79368e+02 3.52282e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63957e+04 -2.47341e+03 -2.59356e+05 5.97894e+02 -1.44276e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55090e+04 -8.87669e+04 7.08905e+05 2.97116e+02 2.57095e+02 Constr. rmsd 2.99742e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20881999 vol min/aver 0.353! load imb.: force 10.1% pme mesh/force 1.081 Step Time 20882000 41764.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32721e+03 2.42174e+04 1.80340e+04 1.83116e+02 3.53206e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63547e+04 -3.16976e+03 -2.58701e+05 6.06304e+02 -1.44616e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52251e+04 -8.93905e+04 7.08856e+05 2.95596e+02 -2.07474e+02 Constr. rmsd 3.08232e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20882999 vol min/aver 0.347! load imb.: force 10.5% pme mesh/force 1.099 Step Time 20883000 41766.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39264e+03 2.42068e+04 1.80528e+04 1.78336e+02 3.45845e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63276e+04 -2.19621e+03 -2.59767e+05 5.94489e+02 -1.44752e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48451e+04 -8.99065e+04 7.08866e+05 2.93562e+02 -2.37307e+02 Constr. rmsd 2.98187e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20883999 vol min/aver 0.344! load imb.: force 11.3% pme mesh/force 1.064 Step Time 20884000 41768.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63651e+03 2.44451e+04 1.78011e+04 1.87796e+02 3.36315e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62107e+04 -2.47025e+03 -2.59534e+05 5.97452e+02 -1.44763e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48564e+04 -8.99062e+04 7.08956e+05 2.93623e+02 -5.31506e+02 Constr. rmsd 2.91974e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20884999 vol min/aver 0.372! load imb.: force 11.2% pme mesh/force 1.108 Step Time 20885000 41770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38817e+03 2.44912e+04 1.81195e+04 1.92550e+02 3.53340e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64049e+04 -1.68540e+03 -2.59753e+05 6.18544e+02 -1.43690e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54468e+04 -8.82434e+04 7.09066e+05 2.96783e+02 2.34415e+02 Constr. rmsd 3.02469e-06 DD step 20885999 vol min/aver 0.333 load imb.: force 12.6% pme mesh/force 1.068 Step Time 20886000 41772.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46423e+03 2.47547e+04 1.79890e+04 1.73389e+02 3.38138e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61070e+04 -1.68002e+03 -2.59911e+05 5.90112e+02 -1.44131e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55786e+04 -8.85526e+04 7.09078e+05 2.97489e+02 8.78357e+01 Constr. rmsd 2.91547e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20886999 vol min/aver 0.340! load imb.: force 9.0% pme mesh/force 1.096 Step Time 20887000 41774.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38157e+03 2.39360e+04 1.80365e+04 1.62905e+02 3.46585e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63222e+04 -1.82380e+03 -2.59486e+05 6.11278e+02 -1.44393e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54426e+04 -8.89509e+04 7.09017e+05 2.96760e+02 -1.18297e+02 Constr. rmsd 2.89356e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20887999 vol min/aver 0.353! load imb.: force 10.3% pme mesh/force 1.076 Step Time 20888000 41776.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45521e+03 2.41882e+04 1.81127e+04 2.20001e+02 3.59244e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65949e+04 -2.70069e+03 -2.59263e+05 6.18771e+02 -1.44181e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57627e+04 -8.84186e+04 7.09182e+05 2.98474e+02 -6.04584e+01 Constr. rmsd 3.04059e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20888999 vol min/aver 0.373! load imb.: force 9.4% pme mesh/force 1.083 Step Time 20889000 41778.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66337e+03 2.45447e+04 1.81209e+04 1.98813e+02 3.42214e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61160e+04 -2.47327e+03 -2.58792e+05 5.88154e+02 -1.43611e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54698e+04 -8.81412e+04 7.09088e+05 2.96906e+02 -8.19821e+01 Constr. rmsd 3.04216e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20889999 vol min/aver 0.362! load imb.: force 9.6% pme mesh/force 1.112 Step Time 20890000 41780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38718e+03 2.43008e+04 1.80268e+04 1.44722e+02 3.43866e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63119e+04 -2.18477e+03 -2.59618e+05 6.32446e+02 -1.44560e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54547e+04 -8.91051e+04 7.09179e+05 2.96825e+02 -3.10138e+01 Constr. rmsd 2.96869e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20890999 vol min/aver 0.364! load imb.: force 10.3% pme mesh/force 1.089 Step Time 20891000 41782.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58835e+03 2.44417e+04 1.79102e+04 1.93445e+02 3.55413e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65700e+04 -1.92914e+03 -2.59586e+05 6.20917e+02 -1.43636e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55405e+04 -8.80960e+04 7.09240e+05 2.97284e+02 1.22328e+02 Constr. rmsd 2.89768e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20891999 vol min/aver 0.342! load imb.: force 11.0% pme mesh/force 1.127 Step Time 20892000 41784.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47676e+03 2.48257e+04 1.80780e+04 1.81982e+02 3.44927e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62790e+04 -2.80253e+03 -2.58251e+05 6.32822e+02 -1.43130e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62005e+04 -8.69298e+04 7.09234e+05 3.00817e+02 2.63675e+02 Constr. rmsd 3.14909e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20892999 vol min/aver 0.326! load imb.: force 11.3% pme mesh/force 1.089 Step Time 20893000 41786.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39820e+03 2.39269e+04 1.79430e+04 1.96625e+02 3.56497e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66166e+04 -1.83203e+03 -2.59672e+05 5.90553e+02 -1.44267e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59311e+04 -8.83363e+04 7.09323e+05 2.99375e+02 -2.58999e+01 Constr. rmsd 2.91888e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20893999 vol min/aver 0.357! load imb.: force 8.2% pme mesh/force 1.141 Step Time 20894000 41788.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31192e+03 2.43447e+04 1.80204e+04 1.94559e+02 3.45365e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65591e+04 -1.63762e+03 -2.59732e+05 6.54284e+02 -1.43831e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50210e+04 -8.88099e+04 7.09365e+05 2.94504e+02 5.20475e+02 Constr. rmsd 3.06556e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20894999 vol min/aver 0.354! load imb.: force 11.0% pme mesh/force 1.083 Step Time 20895000 41790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40438e+03 2.41569e+04 1.79733e+04 1.97187e+02 3.49368e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65752e+04 -2.78316e+03 -2.59174e+05 6.60211e+02 -1.44497e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51974e+04 -8.92993e+04 7.09483e+05 2.95448e+02 3.55148e+02 Constr. rmsd 2.89355e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20895999 vol min/aver 0.333! load imb.: force 10.6% pme mesh/force 1.089 Step Time 20896000 41792.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44755e+03 2.41588e+04 1.79445e+04 2.04057e+02 3.52517e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64064e+04 -2.16913e+03 -2.59106e+05 6.59364e+02 -1.43930e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51729e+04 -8.87566e+04 7.09479e+05 2.95317e+02 2.16275e+02 Constr. rmsd 3.02358e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20896999 vol min/aver 0.323! load imb.: force 13.5% pme mesh/force 1.054 Step Time 20897000 41794.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50447e+03 2.47092e+04 1.79408e+04 1.92660e+02 3.35893e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64479e+04 -2.04964e+03 -2.59535e+05 6.08472e+02 -1.43822e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54284e+04 -8.83938e+04 7.09478e+05 2.96685e+02 6.50636e+01 Constr. rmsd 2.97515e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20897999 vol min/aver 0.346! load imb.: force 10.5% pme mesh/force 1.115 Step Time 20898000 41796.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22469e+03 2.42229e+04 1.79157e+04 1.58698e+02 3.45145e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64019e+04 -2.24001e+03 -2.59373e+05 6.67985e+02 -1.44570e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51873e+04 -8.93826e+04 7.09514e+05 2.95394e+02 -1.46645e+02 Constr. rmsd 2.93382e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20898999 vol min/aver 0.352! load imb.: force 10.4% pme mesh/force 1.096 Step Time 20899000 41798.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44027e+03 2.44013e+04 1.79809e+04 1.48592e+02 3.44421e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63876e+04 -2.22774e+03 -2.58891e+05 6.75343e+02 -1.43641e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53781e+04 -8.82625e+04 7.09545e+05 2.96415e+02 3.03087e+02 Constr. rmsd 2.96763e-06 DD step 20899999 vol min/aver 0.350 load imb.: force 12.5% pme mesh/force 1.110 Step Time 20900000 41800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44828e+03 2.44034e+04 1.79099e+04 1.54695e+02 3.45781e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64538e+04 -2.72509e+03 -2.59285e+05 6.30725e+02 -1.44551e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47544e+04 -8.97970e+04 7.09658e+05 2.93077e+02 -3.91012e+02 Constr. rmsd 2.80420e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20900999 vol min/aver 0.362! load imb.: force 12.2% pme mesh/force 1.109 Step Time 20901000 41802.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47291e+03 2.40470e+04 1.78328e+04 1.89019e+02 3.46579e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66180e+04 -2.19981e+03 -2.59109e+05 5.99639e+02 -1.44084e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51764e+04 -8.89074e+04 7.09669e+05 2.95336e+02 4.85159e+02 Constr. rmsd 2.92989e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20901999 vol min/aver 0.339! load imb.: force 10.1% pme mesh/force 1.080 Step Time 20902000 41804.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39703e+03 2.43657e+04 1.79132e+04 1.87508e+02 3.51191e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64379e+04 -2.64643e+03 -2.58723e+05 6.33065e+02 -1.43923e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57679e+04 -8.81551e+04 7.09643e+05 2.98502e+02 -1.62113e+02 Constr. rmsd 3.05533e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20902999 vol min/aver 0.342! load imb.: force 12.2% pme mesh/force 1.095 Step Time 20903000 41806.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50634e+03 2.44075e+04 1.79534e+04 1.80607e+02 3.41431e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64785e+04 -2.54665e+03 -2.58665e+05 6.53890e+02 -1.43617e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56238e+04 -8.79935e+04 7.09682e+05 2.97730e+02 2.67492e+02 Constr. rmsd 2.92182e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20903999 vol min/aver 0.336! load imb.: force 12.8% pme mesh/force 1.056 Step Time 20904000 41808.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48301e+03 2.42257e+04 1.78579e+04 1.93023e+02 3.41353e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65971e+04 -2.48458e+03 -2.58753e+05 6.30610e+02 -1.43836e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47621e+04 -8.90744e+04 7.09760e+05 2.93118e+02 -1.13084e+02 Constr. rmsd 2.90910e-06 DD step 20904999 vol min/aver 0.349 load imb.: force 12.8% pme mesh/force 1.042 Step Time 20905000 41810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64707e+03 2.39895e+04 1.77791e+04 1.51806e+02 3.35591e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63221e+04 -2.34168e+03 -2.59290e+05 6.48011e+02 -1.44738e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54328e+04 -8.93051e+04 7.09931e+05 2.96708e+02 -3.95622e+01 Constr. rmsd 2.88320e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20905999 vol min/aver 0.364! load imb.: force 14.0% pme mesh/force 1.074 Step Time 20906000 41812.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41760e+03 2.40229e+04 1.79051e+04 1.73439e+02 3.41384e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63777e+04 -2.53869e+03 -2.59382e+05 6.39848e+02 -1.44970e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55119e+04 -8.94583e+04 7.09890e+05 2.97132e+02 2.33003e+02 Constr. rmsd 3.02221e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20906999 vol min/aver 0.353! load imb.: force 10.6% pme mesh/force 1.105 Step Time 20907000 41814.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49962e+03 2.44274e+04 1.80660e+04 1.88914e+02 3.43916e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63238e+04 -1.70350e+03 -2.59883e+05 6.26433e+02 -1.44015e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53210e+04 -8.86945e+04 7.09859e+05 2.96110e+02 5.08148e+02 Constr. rmsd 2.98790e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20907999 vol min/aver 0.342! load imb.: force 9.2% pme mesh/force 1.115 Step Time 20908000 41816.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51296e+03 2.46904e+04 1.79641e+04 1.89768e+02 3.43518e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63320e+04 -1.83197e+03 -2.60077e+05 6.24319e+02 -1.44160e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56689e+04 -8.84908e+04 7.09827e+05 2.97972e+02 1.21335e+02 Constr. rmsd 2.96860e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20908999 vol min/aver 0.330! load imb.: force 12.1% pme mesh/force 1.110 Step Time 20909000 41818.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40440e+03 2.44867e+04 1.80587e+04 2.10460e+02 3.57841e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65184e+04 -2.09137e+03 -2.59606e+05 6.26319e+02 -1.43814e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56617e+04 -8.81521e+04 7.09859e+05 2.97934e+02 4.35516e+02 Constr. rmsd 2.91877e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20909999 vol min/aver 0.337! load imb.: force 10.5% pme mesh/force 1.085 Step Time 20910000 41820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57023e+03 2.44899e+04 1.78624e+04 2.05450e+02 3.50082e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64822e+04 -2.36286e+03 -2.58702e+05 6.56467e+02 -1.43297e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58910e+04 -8.74065e+04 7.09944e+05 2.99161e+02 -1.13915e+02 Constr. rmsd 2.94601e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20910999 vol min/aver 0.344! load imb.: force 10.6% pme mesh/force 1.095 Step Time 20911000 41822.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50752e+03 2.47905e+04 1.78676e+04 2.00483e+02 3.42520e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66035e+04 -2.64095e+03 -2.58386e+05 6.38750e+02 -1.42993e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61435e+04 -8.68500e+04 7.09998e+05 3.00512e+02 -1.87385e+02 Constr. rmsd 2.97368e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20911999 vol min/aver 0.357! load imb.: force 15.9% pme mesh/force 1.022 Step Time 20912000 41824.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39866e+03 2.44854e+04 1.79254e+04 2.02187e+02 3.49621e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66321e+04 -2.35166e+03 -2.58614e+05 6.81692e+02 -1.43144e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55535e+04 -8.75904e+04 7.10011e+05 2.97354e+02 1.02001e+02 Constr. rmsd 3.16075e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20912999 vol min/aver 0.350! load imb.: force 11.4% pme mesh/force 1.084 Step Time 20913000 41826.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55503e+03 2.44739e+04 1.78616e+04 1.72012e+02 3.48499e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65157e+04 -2.90711e+03 -2.58562e+05 6.24555e+02 -1.43782e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57492e+04 -8.80323e+04 7.10273e+05 2.98402e+02 3.11486e+02 Constr. rmsd 3.10493e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20913999 vol min/aver 0.351! load imb.: force 8.7% pme mesh/force 1.084 Step Time 20914000 41828.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45156e+03 2.44323e+04 1.80608e+04 1.62688e+02 3.49463e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63648e+04 -2.48348e+03 -2.58463e+05 6.35075e+02 -1.43344e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56315e+04 -8.77126e+04 7.10156e+05 2.97772e+02 5.02460e+02 Constr. rmsd 3.09015e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20914999 vol min/aver 0.347! load imb.: force 8.6% pme mesh/force 1.120 Step Time 20915000 41830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72437e+03 2.42917e+04 1.77862e+04 1.54408e+02 3.45892e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63084e+04 -1.47693e+03 -2.59244e+05 6.16589e+02 -1.43380e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57116e+04 -8.76685e+04 7.10143e+05 2.98200e+02 1.31276e+02 Constr. rmsd 3.09223e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20915999 vol min/aver 0.351! load imb.: force 10.0% pme mesh/force 1.095 Step Time 20916000 41832.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34516e+03 2.39602e+04 1.79587e+04 2.03921e+02 3.46180e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63953e+04 -2.28218e+03 -2.59462e+05 6.84791e+02 -1.44734e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55341e+04 -8.92000e+04 7.10193e+05 2.97251e+02 1.05716e+02 Constr. rmsd 2.99185e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20916999 vol min/aver 0.360! load imb.: force 11.0% pme mesh/force 1.080 Step Time 20917000 41834.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33620e+03 2.39414e+04 1.80273e+04 1.77971e+02 3.35429e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64312e+04 -2.95318e+03 -2.58847e+05 6.14877e+02 -1.44917e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52234e+04 -8.96940e+04 7.10246e+05 2.95587e+02 -2.70018e+02 Constr. rmsd 2.99685e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20917999 vol min/aver 0.330! load imb.: force 10.3% pme mesh/force 1.068 Step Time 20918000 41836.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.18025e+03 2.42647e+04 1.80443e+04 2.03394e+02 3.55062e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64406e+04 -2.25390e+03 -2.59409e+05 6.58256e+02 -1.44320e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48392e+04 -8.94813e+04 7.10249e+05 2.93531e+02 1.75836e+02 Constr. rmsd 3.01415e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20918999 vol min/aver 0.364! load imb.: force 11.8% pme mesh/force 1.080 Step Time 20919000 41838.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52985e+03 2.42436e+04 1.79080e+04 1.69632e+02 3.43892e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65894e+04 -2.45386e+03 -2.59460e+05 6.24416e+02 -1.44410e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50468e+04 -8.93635e+04 7.10438e+05 2.94642e+02 4.32515e+02 Constr. rmsd 3.13561e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20919999 vol min/aver 0.348! load imb.: force 15.2% pme mesh/force 1.063 Step Time 20920000 41840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49326e+03 2.41764e+04 1.79618e+04 1.97380e+02 3.39781e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63057e+04 -1.63969e+03 -2.60157e+05 6.52102e+02 -1.44612e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54942e+04 -8.91180e+04 7.10551e+05 2.97037e+02 4.99317e+02 Constr. rmsd 3.06264e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20920999 vol min/aver 0.341! load imb.: force 8.4% pme mesh/force 1.093 Step Time 20921000 41842.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52731e+03 2.44075e+04 1.81011e+04 1.77814e+02 3.40011e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63674e+04 -1.87146e+03 -2.60022e+05 6.48216e+02 -1.44264e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53919e+04 -8.88722e+04 7.10471e+05 2.96489e+02 1.35447e+02 Constr. rmsd 3.10565e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20921999 vol min/aver 0.341! load imb.: force 10.0% pme mesh/force 1.095 Step Time 20922000 41844.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50887e+03 2.42488e+04 1.78275e+04 1.56302e+02 3.53553e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65021e+04 -2.42026e+03 -2.59104e+05 6.57989e+02 -1.44088e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55147e+04 -8.85728e+04 7.10524e+05 2.97147e+02 -1.16116e+02 Constr. rmsd 2.93653e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20922999 vol min/aver 0.323! load imb.: force 11.6% pme mesh/force 1.131 Step Time 20923000 41846.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48719e+03 2.42215e+04 1.77461e+04 1.50781e+02 3.35020e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65037e+04 -2.33058e+03 -2.59313e+05 6.67895e+02 -1.44516e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50335e+04 -8.94828e+04 7.10422e+05 2.94571e+02 1.10269e+02 Constr. rmsd 2.89418e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20923999 vol min/aver 0.324! load imb.: force 12.3% pme mesh/force 1.113 Step Time 20924000 41848.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44979e+03 2.43256e+04 1.77469e+04 1.68094e+02 3.43040e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63076e+04 -2.19729e+03 -2.60013e+05 6.28369e+02 -1.45153e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51307e+04 -9.00225e+04 7.10497e+05 2.95091e+02 -2.01608e+01 Constr. rmsd 2.97084e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20924999 vol min/aver 0.298! load imb.: force 9.6% pme mesh/force 1.111 Step Time 20925000 41850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42204e+03 2.40928e+04 1.77580e+04 1.65588e+02 3.43148e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63069e+04 -2.38522e+03 -2.59183e+05 6.07872e+02 -1.44783e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46015e+04 -9.01818e+04 7.10602e+05 2.92259e+02 7.38456e+01 Constr. rmsd 2.99814e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20925999 vol min/aver 0.314! load imb.: force 9.3% pme mesh/force 1.084 Step Time 20926000 41852.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43638e+03 2.44591e+04 1.77531e+04 1.60392e+02 3.36215e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61152e+04 -2.09905e+03 -2.59461e+05 6.51269e+02 -1.44622e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48767e+04 -8.97458e+04 7.10636e+05 2.93732e+02 3.10545e+02 Constr. rmsd 2.95521e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20926999 vol min/aver 0.318! load imb.: force 14.1% pme mesh/force 1.062 Step Time 20927000 41854.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50796e+03 2.43122e+04 1.79264e+04 2.00125e+02 3.39437e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62938e+04 -1.90401e+03 -2.59596e+05 6.05825e+02 -1.44259e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52463e+04 -8.90127e+04 7.10686e+05 2.95710e+02 5.12047e+02 Constr. rmsd 3.00913e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20927999 vol min/aver 0.351! load imb.: force 11.0% pme mesh/force 1.080 Step Time 20928000 41856.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55309e+03 2.45104e+04 1.79038e+04 1.61161e+02 3.32815e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61371e+04 -1.95694e+03 -2.59723e+05 5.86653e+02 -1.44500e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51180e+04 -8.93818e+04 7.10773e+05 2.95023e+02 2.21262e+01 Constr. rmsd 2.95839e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20928999 vol min/aver 0.351! load imb.: force 11.0% pme mesh/force 1.039 Step Time 20929000 41858.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57522e+03 2.43563e+04 1.79359e+04 1.94606e+02 3.32022e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61848e+04 -2.05775e+03 -2.59520e+05 6.23765e+02 -1.44386e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52337e+04 -8.91528e+04 7.10887e+05 2.95642e+02 -2.07680e+02 Constr. rmsd 2.90433e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20929999 vol min/aver 0.353! load imb.: force 12.5% pme mesh/force 1.079 Step Time 20930000 41860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52228e+03 2.42517e+04 1.78651e+04 1.58544e+02 3.39100e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61023e+04 -1.62219e+03 -2.59887e+05 6.16617e+02 -1.44602e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52763e+04 -8.93258e+04 7.10972e+05 2.95870e+02 4.43217e+02 Constr. rmsd 2.98071e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20930999 vol min/aver 0.349! load imb.: force 10.4% pme mesh/force 1.117 Step Time 20931000 41862.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42885e+03 2.47162e+04 1.78855e+04 2.02940e+02 3.43003e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60768e+04 -2.62690e+03 -2.58797e+05 6.28456e+02 -1.44055e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52219e+04 -8.88328e+04 7.10939e+05 2.95580e+02 3.83414e+02 Constr. rmsd 3.05260e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20931999 vol min/aver 0.336! load imb.: force 10.6% pme mesh/force 1.063 Step Time 20932000 41864.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48088e+03 2.46131e+04 1.81093e+04 2.31454e+02 3.36888e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61747e+04 -1.82088e+03 -2.59234e+05 6.27935e+02 -1.43448e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60939e+04 -8.73546e+04 7.10867e+05 3.00247e+02 1.01685e+01 Constr. rmsd 3.03639e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20932999 vol min/aver 0.358! load imb.: force 9.1% pme mesh/force 1.086 Step Time 20933000 41866.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54345e+03 2.44155e+04 1.78620e+04 1.90460e+02 3.38285e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61698e+04 -2.15210e+03 -2.58709e+05 6.11193e+02 -1.43686e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55399e+04 -8.81459e+04 7.10876e+05 2.97281e+02 -2.70115e+02 Constr. rmsd 3.02707e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20933999 vol min/aver 0.357! load imb.: force 9.5% pme mesh/force 1.098 Step Time 20934000 41868.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55567e+03 2.44882e+04 1.80308e+04 1.85691e+02 3.54060e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64772e+04 -2.71284e+03 -2.58890e+05 6.43622e+02 -1.43681e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54474e+04 -8.82335e+04 7.11096e+05 2.96786e+02 1.78608e+02 Constr. rmsd 2.97608e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20934999 vol min/aver 0.354! load imb.: force 9.6% pme mesh/force 1.057 Step Time 20935000 41870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51871e+03 2.42616e+04 1.79917e+04 1.69478e+02 3.41951e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63894e+04 -2.47220e+03 -2.59281e+05 6.33281e+02 -1.44370e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55215e+04 -8.88481e+04 7.11227e+05 2.97183e+02 -2.02165e+02 Constr. rmsd 2.98993e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20935999 vol min/aver 0.351! load imb.: force 14.0% pme mesh/force 1.088 Step Time 20936000 41872.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48325e+03 2.43285e+04 1.80913e+04 1.55428e+02 3.42551e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64894e+04 -2.80072e+03 -2.58787e+05 6.38224e+02 -1.43976e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54273e+04 -8.85487e+04 7.11233e+05 2.96679e+02 -4.74307e+02 Constr. rmsd 3.01510e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20936999 vol min/aver 0.362! load imb.: force 10.6% pme mesh/force 1.040 Step Time 20937000 41874.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52105e+03 2.43306e+04 1.80442e+04 2.03475e+02 3.45418e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63544e+04 -2.54101e+03 -2.58755e+05 6.03791e+02 -1.43785e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56835e+04 -8.81012e+04 7.11004e+05 2.98050e+02 -1.71065e+02 Constr. rmsd 2.97149e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20937999 vol min/aver 0.351! load imb.: force 20.3% pme mesh/force 1.014 Step Time 20938000 41876.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59491e+03 2.39136e+04 1.79486e+04 1.55750e+02 3.52521e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61993e+04 -2.86954e+03 -2.58612e+05 6.61148e+02 -1.44483e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61485e+04 -8.83346e+04 7.11038e+05 3.00539e+02 -1.27695e+02 Constr. rmsd 3.05574e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20938999 vol min/aver 0.362! load imb.: force 12.2% pme mesh/force 1.128 Step Time 20939000 41878.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44398e+03 2.43214e+04 1.79483e+04 2.14453e+02 3.45689e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60455e+04 -2.13407e+03 -2.59130e+05 5.76046e+02 -1.44258e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51101e+04 -8.91477e+04 7.11104e+05 2.94981e+02 4.11154e+02 Constr. rmsd 2.83684e-06 DD step 20939999 vol min/aver 0.343 load imb.: force 11.0% pme mesh/force 1.073 Step Time 20940000 41880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52831e+03 2.42820e+04 1.79371e+04 1.52791e+02 3.39585e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60550e+04 -2.37510e+03 -2.58843e+05 6.18933e+02 -1.44248e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53378e+04 -8.89104e+04 7.11167e+05 2.96200e+02 -2.73021e+02 Constr. rmsd 2.97239e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20940999 vol min/aver 0.318! load imb.: force 9.8% pme mesh/force 1.063 Step Time 20941000 41882.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47729e+03 2.46837e+04 1.77964e+04 1.92189e+02 3.43574e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62822e+04 -1.72966e+03 -2.59917e+05 6.05687e+02 -1.44174e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51734e+04 -8.90005e+04 7.11259e+05 2.95320e+02 -5.17407e+01 Constr. rmsd 2.95392e-06 DD step 20941999 vol min/aver 0.318 load imb.: force 12.7% pme mesh/force 1.071 Step Time 20942000 41884.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41485e+03 2.43179e+04 1.79546e+04 1.76952e+02 3.47375e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61265e+04 -1.84862e+03 -2.59584e+05 5.95170e+02 -1.44373e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48302e+04 -8.95424e+04 7.11234e+05 2.93483e+02 1.96480e+02 Constr. rmsd 2.99762e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20942999 vol min/aver 0.328! load imb.: force 9.6% pme mesh/force 1.124 Step Time 20943000 41886.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51224e+03 2.42605e+04 1.79310e+04 1.54558e+02 3.44018e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63205e+04 -1.35543e+03 -2.60428e+05 6.11979e+02 -1.44553e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53821e+04 -8.91705e+04 7.11086e+05 2.96437e+02 2.37056e+02 Constr. rmsd 3.17152e-06 DD step 20943999 vol min/aver 0.356 load imb.: force 15.2% pme mesh/force 1.110 Step Time 20944000 41888.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41137e+03 2.41740e+04 1.81866e+04 2.27943e+02 3.57504e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63735e+04 -1.73693e+03 -2.59683e+05 6.20027e+02 -1.43852e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51298e+04 -8.87218e+04 7.11170e+05 2.95087e+02 3.88253e+02 Constr. rmsd 3.13650e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20944999 vol min/aver 0.342! load imb.: force 10.1% pme mesh/force 1.114 Step Time 20945000 41890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39004e+03 2.43831e+04 1.80055e+04 2.12273e+02 3.42658e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63413e+04 -2.13167e+03 -2.59149e+05 6.47013e+02 -1.43875e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52690e+04 -8.86062e+04 7.11192e+05 2.95831e+02 -1.49782e+02 Constr. rmsd 3.05704e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20945999 vol min/aver 0.367! load imb.: force 14.2% pme mesh/force 1.079 Step Time 20946000 41892.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28658e+03 2.41578e+04 1.77637e+04 1.94870e+02 3.46491e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65112e+04 -1.98344e+03 -2.60478e+05 6.49218e+02 -1.45433e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49819e+04 -9.04509e+04 7.11379e+05 2.94295e+02 5.50121e+02 Constr. rmsd 2.95995e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20946999 vol min/aver 0.332! load imb.: force 11.7% pme mesh/force 1.059 Step Time 20947000 41894.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54277e+03 2.37066e+04 1.79651e+04 2.08200e+02 3.46851e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64789e+04 -2.51058e+03 -2.59091e+05 5.89654e+02 -1.44642e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49859e+04 -8.96563e+04 7.11387e+05 2.94316e+02 -5.96719e+01 Constr. rmsd 2.94917e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20947999 vol min/aver 0.352! load imb.: force 10.6% pme mesh/force 1.092 Step Time 20948000 41896.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40216e+03 2.44067e+04 1.78977e+04 2.02585e+02 3.42433e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60674e+04 -2.37209e+03 -2.59244e+05 6.34293e+02 -1.44581e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49146e+04 -8.96665e+04 7.11384e+05 2.93934e+02 -1.06135e+02 Constr. rmsd 3.03651e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20948999 vol min/aver 0.357! load imb.: force 9.8% pme mesh/force 1.070 Step Time 20949000 41898.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47969e+03 2.40555e+04 1.79291e+04 2.28219e+02 3.60475e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64178e+04 -2.22313e+03 -2.59597e+05 5.82995e+02 -1.44522e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46067e+04 -8.99150e+04 7.11454e+05 2.92286e+02 4.43653e+02 Constr. rmsd 2.90336e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20949999 vol min/aver 0.347! load imb.: force 11.5% pme mesh/force 1.104 Step Time 20950000 41900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40130e+03 2.43647e+04 1.79488e+04 2.02116e+02 3.48978e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63472e+04 -1.77475e+03 -2.60533e+05 5.78360e+02 -1.44976e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44625e+04 -9.05134e+04 7.11515e+05 2.91514e+02 3.09661e+02 Constr. rmsd 2.80984e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20950999 vol min/aver 0.340! load imb.: force 8.8% pme mesh/force 1.084 Step Time 20951000 41902.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38070e+03 2.45251e+04 1.77889e+04 1.62041e+02 3.43535e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63602e+04 -2.54689e+03 -2.58869e+05 6.01684e+02 -1.44162e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48889e+04 -8.92729e+04 7.11323e+05 2.93797e+02 -1.74790e+02 Constr. rmsd 2.87024e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20951999 vol min/aver 0.337! load imb.: force 13.0% pme mesh/force 1.083 Step Time 20952000 41904.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34849e+03 2.44801e+04 1.80550e+04 2.05494e+02 3.51006e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63391e+04 -2.78790e+03 -2.58164e+05 6.32097e+02 -1.43381e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50999e+04 -8.82814e+04 7.11386e+05 2.94927e+02 1.90455e+02 Constr. rmsd 3.02937e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20952999 vol min/aver 0.341! load imb.: force 13.0% pme mesh/force 1.094 Step Time 20953000 41906.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62495e+03 2.44287e+04 1.77038e+04 1.84082e+02 3.33191e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61262e+04 -2.42456e+03 -2.58939e+05 6.62538e+02 -1.44302e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47978e+04 -8.95037e+04 7.11566e+05 2.93309e+02 2.82054e+02 Constr. rmsd 2.87611e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20953999 vol min/aver 0.360! load imb.: force 11.4% pme mesh/force 1.068 Step Time 20954000 41908.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68204e+03 2.44329e+04 1.79194e+04 1.74152e+02 3.49144e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61621e+04 -2.39860e+03 -2.58490e+05 6.25062e+02 -1.43401e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53026e+04 -8.80986e+04 7.11569e+05 2.96011e+02 -3.28089e+02 Constr. rmsd 3.08124e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20954999 vol min/aver 0.353! load imb.: force 13.1% pme mesh/force 1.090 Step Time 20955000 41910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55673e+03 2.42522e+04 1.80784e+04 1.84511e+02 3.51150e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62703e+04 -1.58872e+03 -2.59307e+05 6.40201e+02 -1.43402e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56123e+04 -8.77896e+04 7.11501e+05 2.97669e+02 3.26538e+02 Constr. rmsd 3.01033e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20955999 vol min/aver 0.351! load imb.: force 11.5% pme mesh/force 1.137 Step Time 20956000 41912.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60444e+03 2.41331e+04 1.78847e+04 2.15845e+02 3.50172e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63395e+04 -2.35447e+03 -2.58576e+05 5.65978e+02 -1.43685e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53832e+04 -8.83015e+04 7.11494e+05 2.96443e+02 5.60364e+01 Constr. rmsd 2.99338e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20956999 vol min/aver 0.336! load imb.: force 12.6% pme mesh/force 1.074 Step Time 20957000 41914.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41927e+03 2.40088e+04 1.80061e+04 1.93098e+02 3.44042e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59572e+04 -2.54738e+03 -2.58565e+05 6.58135e+02 -1.44430e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48631e+04 -8.95664e+04 7.11504e+05 2.93659e+02 -5.31644e+01 Constr. rmsd 3.01673e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20957999 vol min/aver 0.333! load imb.: force 9.4% pme mesh/force 1.069 Step Time 20958000 41916.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59371e+03 2.42134e+04 1.79322e+04 1.88403e+02 3.51030e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62449e+04 -2.09460e+03 -2.59099e+05 5.80844e+02 -1.43930e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52619e+04 -8.86677e+04 7.11729e+05 2.95793e+02 7.47384e+01 Constr. rmsd 2.90715e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20958999 vol min/aver 0.350! load imb.: force 8.0% pme mesh/force 1.069 Step Time 20959000 41918.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40309e+03 2.38969e+04 1.81067e+04 1.83009e+02 3.49313e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59441e+04 -1.56871e+03 -2.59402e+05 6.15930e+02 -1.44328e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52558e+04 -8.90717e+04 7.11707e+05 2.95761e+02 4.40159e+02 Constr. rmsd 2.93480e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20959999 vol min/aver 0.348! load imb.: force 11.3% pme mesh/force 1.096 Step Time 20960000 41920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.17019e+03 2.43455e+04 1.80627e+04 1.73385e+02 3.44472e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62300e+04 -2.67932e+03 -2.58488e+05 5.87938e+02 -1.44153e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50181e+04 -8.91345e+04 7.11623e+05 2.94488e+02 -5.40745e+01 Constr. rmsd 2.98308e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20960999 vol min/aver 0.336! load imb.: force 11.1% pme mesh/force 1.099 Step Time 20961000 41922.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43467e+03 2.46351e+04 1.79775e+04 1.59360e+02 3.44999e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64083e+04 -1.91961e+03 -2.59318e+05 6.19615e+02 -1.43553e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55042e+04 -8.80493e+04 7.11726e+05 2.97090e+02 1.23682e+02 Constr. rmsd 3.01869e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20961999 vol min/aver 0.344! load imb.: force 9.3% pme mesh/force 1.109 Step Time 20962000 41924.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51939e+03 2.44171e+04 1.80848e+04 1.54897e+02 3.45364e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64609e+04 -2.85111e+03 -2.58334e+05 6.39124e+02 -1.43455e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56602e+04 -8.77949e+04 7.11716e+05 2.97926e+02 -2.55032e+02 Constr. rmsd 3.04406e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20962999 vol min/aver 0.339! load imb.: force 8.0% pme mesh/force 1.111 Step Time 20963000 41926.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41574e+03 2.42941e+04 1.79649e+04 2.13801e+02 3.41290e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62209e+04 -2.21004e+03 -2.58432e+05 6.10737e+02 -1.43509e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51126e+04 -8.83961e+04 7.11765e+05 2.94994e+02 -2.09454e+02 Constr. rmsd 2.95854e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20963999 vol min/aver 0.347! load imb.: force 9.4% pme mesh/force 1.077 Step Time 20964000 41928.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42157e+03 2.38474e+04 1.79383e+04 1.97046e+02 3.53534e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61919e+04 -1.54385e+03 -2.59268e+05 6.32966e+02 -1.44047e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56877e+04 -8.83595e+04 7.11758e+05 2.98073e+02 -6.07272e+01 Constr. rmsd 3.09594e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20964999 vol min/aver 0.341! load imb.: force 11.8% pme mesh/force 1.062 Step Time 20965000 41930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43841e+03 2.40135e+04 1.79446e+04 1.64181e+02 3.56318e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65648e+04 -2.26207e+03 -2.59228e+05 6.19705e+02 -1.44182e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54316e+04 -8.87505e+04 7.11970e+05 2.96702e+02 4.79378e+02 Constr. rmsd 3.03442e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20965999 vol min/aver 0.341! load imb.: force 9.2% pme mesh/force 1.108 Step Time 20966000 41932.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57375e+03 2.41008e+04 1.78887e+04 2.16777e+02 3.43411e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62004e+04 -2.15529e+03 -2.58970e+05 6.10262e+02 -1.44100e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55998e+04 -8.85006e+04 7.12019e+05 2.97602e+02 8.91478e+00 Constr. rmsd 3.06450e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20966999 vol min/aver 0.347! load imb.: force 7.7% pme mesh/force 1.108 Step Time 20967000 41934.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55876e+03 2.43795e+04 1.80354e+04 1.55742e+02 3.51872e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62093e+04 -2.12474e+03 -2.58275e+05 5.82747e+02 -1.42960e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46826e+04 -8.82770e+04 7.12118e+05 2.92693e+02 4.37059e+02 Constr. rmsd 2.91460e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20967999 vol min/aver 0.335! load imb.: force 11.7% pme mesh/force 1.036 Step Time 20968000 41936.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50090e+03 2.43433e+04 1.79628e+04 1.95342e+02 3.32595e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62084e+04 -2.14434e+03 -2.59458e+05 6.51783e+02 -1.44414e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58581e+04 -8.85556e+04 7.12194e+05 2.98985e+02 -3.61617e+02 Constr. rmsd 3.01224e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20968999 vol min/aver 0.350! load imb.: force 10.5% pme mesh/force 1.090 Step Time 20969000 41938.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55310e+03 2.44943e+04 1.79407e+04 1.91529e+02 3.54218e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62920e+04 -1.59601e+03 -2.59427e+05 6.14522e+02 -1.43395e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56775e+04 -8.77176e+04 7.12214e+05 2.98018e+02 6.98742e+02 Constr. rmsd 2.97621e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20969999 vol min/aver 0.327! load imb.: force 8.5% pme mesh/force 1.077 Step Time 20970000 41940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60793e+03 2.44519e+04 1.78608e+04 1.63781e+02 3.58515e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62064e+04 -1.83680e+03 -2.59500e+05 5.95677e+02 -1.43865e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51176e+04 -8.87474e+04 7.12445e+05 2.95021e+02 5.10562e+02 Constr. rmsd 2.88409e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20970999 vol min/aver 0.340! load imb.: force 10.1% pme mesh/force 1.079 Step Time 20971000 41942.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45516e+03 2.41609e+04 1.78828e+04 1.98231e+02 3.35909e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60283e+04 -2.18259e+03 -2.59768e+05 5.84840e+02 -1.45281e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43666e+04 -9.09146e+04 7.12428e+05 2.91001e+02 -2.56794e+02 Constr. rmsd 2.95370e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20971999 vol min/aver 0.340! load imb.: force 12.3% pme mesh/force 1.030 Step Time 20972000 41944.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28073e+03 2.44243e+04 1.78491e+04 2.18060e+02 3.42022e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60180e+04 -2.97311e+03 -2.58268e+05 5.74745e+02 -1.44456e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50165e+04 -8.94398e+04 7.12456e+05 2.94480e+02 -2.00824e+02 Constr. rmsd 3.05643e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20972999 vol min/aver 0.341! load imb.: force 11.4% pme mesh/force 1.088 Step Time 20973000 41946.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71034e+03 2.39969e+04 1.78102e+04 1.63308e+02 3.39048e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62150e+04 -2.05588e+03 -2.59234e+05 6.45472e+02 -1.44358e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55745e+04 -8.87834e+04 7.12473e+05 2.97467e+02 -2.66365e+01 Constr. rmsd 3.05431e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20973999 vol min/aver 0.354! load imb.: force 8.2% pme mesh/force 1.060 Step Time 20974000 41948.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65604e+03 2.45031e+04 1.77695e+04 1.84556e+02 3.37794e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60744e+04 -2.65958e+03 -2.58466e+05 6.00130e+02 -1.43960e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58405e+04 -8.81191e+04 7.12535e+05 2.98891e+02 -4.92494e+02 Constr. rmsd 3.04911e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20974999 vol min/aver 0.335! load imb.: force 10.2% pme mesh/force 1.080 Step Time 20975000 41950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58065e+03 2.45084e+04 1.78887e+04 1.97548e+02 3.52671e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63007e+04 -2.88375e+03 -2.58282e+05 6.05545e+02 -1.43558e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48794e+04 -8.86785e+04 7.12514e+05 2.93746e+02 -7.53188e+01 Constr. rmsd 2.98680e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20975999 vol min/aver 0.329! load imb.: force 9.9% pme mesh/force 1.102 Step Time 20976000 41952.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56832e+03 2.43977e+04 1.79278e+04 1.82721e+02 3.33768e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62185e+04 -1.71540e+03 -2.59622e+05 5.96791e+02 -1.44108e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53759e+04 -8.87320e+04 7.12612e+05 2.96404e+02 2.48730e+02 Constr. rmsd 2.93305e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20976999 vol min/aver 0.342! load imb.: force 12.0% pme mesh/force 1.108 Step Time 20977000 41954.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51018e+03 2.43906e+04 1.80165e+04 1.83018e+02 3.49431e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60509e+04 -2.79939e+03 -2.58232e+05 6.20016e+02 -1.43765e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58186e+04 -8.79468e+04 7.12599e+05 2.98773e+02 -1.60969e+02 Constr. rmsd 3.23302e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20977999 vol min/aver 0.351! load imb.: force 8.9% pme mesh/force 1.067 Step Time 20978000 41956.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37893e+03 2.43547e+04 1.79640e+04 1.94469e+02 3.29944e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58184e+04 -2.54129e+03 -2.58696e+05 6.16528e+02 -1.44611e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60588e+04 -8.85523e+04 7.12666e+05 3.00059e+02 -2.61207e+02 Constr. rmsd 3.07737e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20978999 vol min/aver 0.342! load imb.: force 10.2% pme mesh/force 1.082 Step Time 20979000 41958.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62249e+03 2.49167e+04 1.77492e+04 2.05610e+02 3.35992e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58894e+04 -2.37738e+03 -2.58233e+05 6.34445e+02 -1.43232e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55989e+04 -8.76334e+04 7.12602e+05 2.97597e+02 -5.04316e+02 Constr. rmsd 2.95598e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20979999 vol min/aver 0.336! load imb.: force 9.2% pme mesh/force 1.085 Step Time 20980000 41960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39156e+03 2.42421e+04 1.79306e+04 1.88638e+02 3.43459e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59804e+04 -2.68425e+03 -2.57864e+05 6.25639e+02 -1.43754e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61362e+04 -8.76182e+04 7.12429e+05 3.00473e+02 -2.00325e+02 Constr. rmsd 2.94311e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20980999 vol min/aver 0.343! load imb.: force 9.9% pme mesh/force 1.108 Step Time 20981000 41962.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37118e+03 2.40967e+04 1.80303e+04 1.68276e+02 3.49293e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59167e+04 -2.31457e+03 -2.58125e+05 6.33793e+02 -1.43730e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54527e+04 -8.82771e+04 7.12603e+05 2.96815e+02 8.12591e+01 Constr. rmsd 3.12577e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20981999 vol min/aver 0.355! load imb.: force 9.6% pme mesh/force 1.092 Step Time 20982000 41964.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44693e+03 2.43431e+04 1.78312e+04 1.84567e+02 3.39050e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60437e+04 -1.79352e+03 -2.59234e+05 6.37314e+02 -1.44151e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49325e+04 -8.92181e+04 7.12696e+05 2.94030e+02 3.78629e+02 Constr. rmsd 3.00784e-06 DD step 20982999 vol min/aver 0.343 load imb.: force 9.4% pme mesh/force 1.097 Step Time 20983000 41966.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37544e+03 2.40497e+04 1.77871e+04 1.63255e+02 3.37486e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62142e+04 -2.40025e+03 -2.58922e+05 6.24079e+02 -1.44733e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49358e+04 -8.97976e+04 7.12572e+05 2.94048e+02 -1.99847e+02 Constr. rmsd 2.84025e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20983999 vol min/aver 0.351! load imb.: force 10.8% pme mesh/force 1.071 Step Time 20984000 41968.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39344e+03 2.46114e+04 1.78013e+04 1.84396e+02 3.43766e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61765e+04 -2.11414e+03 -2.58927e+05 6.09477e+02 -1.43827e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47872e+04 -8.90398e+04 7.12797e+05 2.93253e+02 -4.04398e+02 Constr. rmsd 2.94627e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20984999 vol min/aver 0.358! load imb.: force 10.3% pme mesh/force 1.069 Step Time 20985000 41970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57478e+03 2.44421e+04 1.79591e+04 1.76858e+02 3.51797e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63806e+04 -3.15886e+03 -2.58319e+05 6.22396e+02 -1.43804e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52653e+04 -8.85382e+04 7.12888e+05 2.95812e+02 -1.68428e+02 Constr. rmsd 3.08168e-06 DD step 20985999 vol min/aver 0.367 load imb.: force 10.4% pme mesh/force 1.057 Step Time 20986000 41972.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61568e+03 2.42385e+04 1.79603e+04 2.01068e+02 3.42282e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60801e+04 -2.23066e+03 -2.58607e+05 6.29046e+02 -1.43690e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55300e+04 -8.81603e+04 7.13022e+05 2.97229e+02 1.69766e+01 Constr. rmsd 2.89953e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20986999 vol min/aver 0.337! load imb.: force 8.6% pme mesh/force 1.094 Step Time 20987000 41974.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38677e+03 2.40596e+04 1.79754e+04 1.71812e+02 3.50565e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62806e+04 -2.13605e+03 -2.58755e+05 6.43915e+02 -1.43867e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51885e+04 -8.86788e+04 7.12967e+05 2.95400e+02 -4.78081e+01 Constr. rmsd 3.12317e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20987999 vol min/aver 0.288! load imb.: force 11.6% pme mesh/force 1.085 Step Time 20988000 41976.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.80854e+03 2.44190e+04 1.78148e+04 1.64320e+02 3.43275e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62870e+04 -2.44294e+03 -2.58645e+05 6.55819e+02 -1.43506e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57723e+04 -8.77332e+04 7.12890e+05 2.98525e+02 -9.74331e+01 Constr. rmsd 3.05759e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20988999 vol min/aver 0.309! load imb.: force 10.7% pme mesh/force 1.057 Step Time 20989000 41978.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58595e+03 2.45106e+04 1.78752e+04 2.25130e+02 3.46181e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62036e+04 -2.47208e+03 -2.58130e+05 5.96926e+02 -1.43143e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53919e+04 -8.77508e+04 7.13022e+05 2.96489e+02 -2.99936e+02 Constr. rmsd 3.09364e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20989999 vol min/aver 0.309! load imb.: force 9.2% pme mesh/force 1.109 Step Time 20990000 41980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54502e+03 2.46343e+04 1.79159e+04 1.58937e+02 3.41029e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61126e+04 -2.54298e+03 -2.58687e+05 6.21751e+02 -1.43831e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52219e+04 -8.86095e+04 7.12972e+05 2.95579e+02 -4.29130e+02 Constr. rmsd 3.00016e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20990999 vol min/aver 0.309! load imb.: force 10.8% pme mesh/force 1.038 Step Time 20991000 41982.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49470e+03 2.45616e+04 1.80757e+04 2.23419e+02 3.45343e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61186e+04 -2.15896e+03 -2.58761e+05 6.11953e+02 -1.43380e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47054e+04 -8.86749e+04 7.13034e+05 2.92815e+02 -2.51887e+02 Constr. rmsd 2.84417e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20991999 vol min/aver 0.296! load imb.: force 16.8% pme mesh/force 1.043 Step Time 20992000 41984.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40815e+03 2.41953e+04 1.79310e+04 1.81218e+02 3.47028e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61137e+04 -2.90482e+03 -2.58046e+05 5.96132e+02 -1.44056e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51073e+04 -8.89482e+04 7.13092e+05 2.94966e+02 -3.04202e+02 Constr. rmsd 3.01660e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20992999 vol min/aver 0.316! load imb.: force 10.2% pme mesh/force 1.064 Step Time 20993000 41986.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38234e+03 2.41681e+04 1.77104e+04 1.98051e+02 3.45152e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61590e+04 -1.93685e+03 -2.59326e+05 6.12084e+02 -1.44581e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59072e+04 -8.86743e+04 7.13250e+05 2.99247e+02 8.71340e+01 Constr. rmsd 2.98630e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20993999 vol min/aver 0.324! load imb.: force 15.2% pme mesh/force 1.049 Step Time 20994000 41988.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44932e+03 2.44965e+04 1.78659e+04 2.14961e+02 3.35861e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62295e+04 -2.46226e+03 -2.59417e+05 6.14753e+02 -1.44650e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46072e+04 -9.00427e+04 7.13476e+05 2.92289e+02 -2.79411e+02 Constr. rmsd 2.96692e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20994999 vol min/aver 0.318! load imb.: force 13.9% pme mesh/force 1.096 Step Time 20995000 41990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43174e+03 2.39717e+04 1.78033e+04 2.03705e+02 3.45448e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63869e+04 -2.33559e+03 -2.59677e+05 6.15918e+02 -1.45145e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45496e+04 -9.05956e+04 7.13533e+05 2.91981e+02 1.61359e+02 Constr. rmsd 2.95565e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20995999 vol min/aver 0.333! load imb.: force 13.8% pme mesh/force 1.087 Step Time 20996000 41992.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52243e+03 2.43971e+04 1.78943e+04 1.62897e+02 3.41124e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61874e+04 -3.39957e+03 -2.58319e+05 6.45264e+02 -1.44498e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47878e+04 -8.97105e+04 7.13529e+05 2.93256e+02 -1.26606e+01 Constr. rmsd 2.84801e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20996999 vol min/aver 0.365! load imb.: force 8.9% pme mesh/force 1.060 Step Time 20997000 41994.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46614e+03 2.39977e+04 1.78573e+04 2.06549e+02 3.52289e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62677e+04 -2.36240e+03 -2.59529e+05 6.18291e+02 -1.44955e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56260e+04 -8.93288e+04 7.13361e+05 2.97742e+02 -1.52882e+01 Constr. rmsd 3.02063e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20997999 vol min/aver 0.344! load imb.: force 10.8% pme mesh/force 1.079 Step Time 20998000 41996.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52182e+03 2.42564e+04 1.79567e+04 1.72734e+02 3.46108e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62419e+04 -2.32042e+03 -2.59529e+05 6.01969e+02 -1.44637e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53674e+04 -8.92694e+04 7.13284e+05 2.96358e+02 -3.16394e+02 Constr. rmsd 3.05543e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 20998999 vol min/aver 0.366! load imb.: force 12.1% pme mesh/force 1.076 Step Time 20999000 41998.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52263e+03 2.43752e+04 1.79108e+04 2.00326e+02 3.43392e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63054e+04 -1.57712e+03 -2.59997e+05 6.06671e+02 -1.44219e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57885e+04 -8.84303e+04 7.13334e+05 2.98612e+02 -5.68663e+01 Constr. rmsd 2.99760e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20999999 vol min/aver 0.358! load imb.: force 9.8% pme mesh/force 1.066 Step Time 21000000 42000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41451e+03 2.43808e+04 1.79364e+04 1.90927e+02 3.41101e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60506e+04 -2.93394e+03 -2.58266e+05 6.03243e+02 -1.44213e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52689e+04 -8.89439e+04 7.13312e+05 2.95831e+02 -4.38714e+02 Constr. rmsd 3.01463e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21000999 vol min/aver 0.356! load imb.: force 10.3% pme mesh/force 1.094 Step Time 21001000 42002.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28974e+03 2.41539e+04 1.80009e+04 1.64034e+02 3.43409e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61884e+04 -2.34291e+03 -2.59323e+05 5.89114e+02 -1.44845e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58404e+04 -8.90050e+04 7.13467e+05 2.98890e+02 1.49218e+02 Constr. rmsd 3.14108e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21001999 vol min/aver 0.364! load imb.: force 10.4% pme mesh/force 1.119 Step Time 21002000 42004.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54446e+03 2.44182e+04 1.81697e+04 2.09770e+02 3.43294e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59331e+04 -2.17859e+03 -2.59172e+05 6.18012e+02 -1.44025e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52808e+04 -8.87440e+04 7.13511e+05 2.95895e+02 -2.42208e+01 Constr. rmsd 3.09812e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21002999 vol min/aver 0.346! load imb.: force 11.1% pme mesh/force 1.115 Step Time 21003000 42006.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36043e+03 2.42162e+04 1.80743e+04 1.74508e+02 3.51390e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60486e+04 -2.65092e+03 -2.58320e+05 5.74038e+02 -1.44009e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49572e+04 -8.90516e+04 7.13440e+05 2.94163e+02 7.38907e+01 Constr. rmsd 2.92553e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21003999 vol min/aver 0.358! load imb.: force 12.7% pme mesh/force 1.059 Step Time 21004000 42008.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39365e+03 2.41345e+04 1.79782e+04 1.75831e+02 3.40501e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60168e+04 -1.64048e+03 -2.59121e+05 6.04040e+02 -1.44053e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50980e+04 -8.89555e+04 7.13498e+05 2.94916e+02 1.14915e+02 Constr. rmsd 3.09425e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21004999 vol min/aver 0.338! load imb.: force 9.4% pme mesh/force 1.161 Step Time 21005000 42010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41028e+03 2.43613e+04 1.78959e+04 1.71504e+02 3.50931e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58503e+04 -2.46702e+03 -2.59134e+05 6.46354e+02 -1.44756e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49504e+04 -8.98060e+04 7.13556e+05 2.94126e+02 -2.17730e+01 Constr. rmsd 2.95081e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21005999 vol min/aver 0.342! load imb.: force 10.2% pme mesh/force 1.093 Step Time 21006000 42012.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50486e+03 2.43021e+04 1.80453e+04 2.07736e+02 3.37516e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60225e+04 -1.40412e+03 -2.59921e+05 6.73582e+02 -1.44194e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46498e+04 -8.95440e+04 7.13633e+05 2.92517e+02 4.84981e+02 Constr. rmsd 3.09708e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21006999 vol min/aver 0.315! load imb.: force 10.0% pme mesh/force 1.133 Step Time 21007000 42014.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40381e+03 2.41962e+04 1.80895e+04 2.23934e+02 3.46682e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58309e+04 -2.00158e+03 -2.59266e+05 6.28045e+02 -1.44428e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44763e+04 -8.99517e+04 7.13688e+05 2.91589e+02 4.67139e+01 Constr. rmsd 3.02305e-06 DD step 21007999 vol min/aver 0.319 load imb.: force 11.3% pme mesh/force 1.080 Step Time 21008000 42016.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36715e+03 2.44917e+04 1.79761e+04 1.87626e+02 3.42902e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59620e+04 -1.98856e+03 -2.59024e+05 6.12291e+02 -1.43987e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51666e+04 -8.88205e+04 7.13728e+05 2.95283e+02 1.21973e+02 Constr. rmsd 3.12988e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21008999 vol min/aver 0.330! load imb.: force 10.3% pme mesh/force 1.117 Step Time 21009000 42018.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57364e+03 2.45620e+04 1.80634e+04 1.98201e+02 3.45521e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58212e+04 -2.07915e+03 -2.58195e+05 6.26973e+02 -1.42974e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54322e+04 -8.75414e+04 7.13613e+05 2.96705e+02 2.57421e+01 Constr. rmsd 3.16419e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21009999 vol min/aver 0.338! load imb.: force 10.4% pme mesh/force 1.108 Step Time 21010000 42020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53206e+03 2.40021e+04 1.82439e+04 2.08484e+02 3.42551e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57425e+04 -1.76234e+03 -2.59379e+05 5.86099e+02 -1.44400e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47024e+04 -8.96981e+04 7.13708e+05 2.92799e+02 1.86178e+02 Constr. rmsd 2.97042e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21010999 vol min/aver 0.340! load imb.: force 11.9% pme mesh/force 1.105 Step Time 21011000 42022.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40943e+03 2.40386e+04 1.81868e+04 1.71863e+02 3.33452e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57721e+04 -1.91994e+03 -2.59457e+05 6.02249e+02 -1.44862e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46328e+04 -9.02287e+04 7.13740e+05 2.92426e+02 -4.74984e+02 Constr. rmsd 3.03572e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21011999 vol min/aver 0.340! load imb.: force 8.8% pme mesh/force 1.130 Step Time 21012000 42024.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48403e+03 2.39467e+04 1.79919e+04 1.92448e+02 3.43843e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57853e+04 -1.83667e+03 -2.59415e+05 5.84583e+02 -1.44828e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49672e+04 -8.98608e+04 7.13708e+05 2.94216e+02 4.10386e+01 Constr. rmsd 2.90631e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21012999 vol min/aver 0.357! load imb.: force 11.3% pme mesh/force 1.115 Step Time 21013000 42026.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51485e+03 2.41071e+04 1.79161e+04 1.64051e+02 3.43125e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59674e+04 -2.04463e+03 -2.59757e+05 5.85057e+02 -1.45116e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51280e+04 -8.99881e+04 7.13718e+05 2.95077e+02 -3.47506e+02 Constr. rmsd 2.83164e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21013999 vol min/aver 0.343! load imb.: force 10.6% pme mesh/force 1.082 Step Time 21014000 42028.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24703e+03 2.43309e+04 1.79823e+04 2.44611e+02 3.52760e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61819e+04 -2.12652e+03 -2.59746e+05 6.35864e+02 -1.44722e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49553e+04 -8.97667e+04 7.13821e+05 2.94153e+02 2.85693e+02 Constr. rmsd 3.05784e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21014999 vol min/aver 0.359! load imb.: force 11.3% pme mesh/force 1.133 Step Time 21015000 42030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35085e+03 2.41568e+04 1.77309e+04 1.98505e+02 3.41794e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64174e+04 -1.95623e+03 -2.59922e+05 6.41633e+02 -1.44964e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49957e+04 -8.99680e+04 7.13933e+05 2.94368e+02 3.13333e+02 Constr. rmsd 2.81995e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21015999 vol min/aver 0.343! load imb.: force 11.4% pme mesh/force 1.085 Step Time 21016000 42032.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45085e+03 2.40863e+04 1.80377e+04 1.80156e+02 3.38949e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61372e+04 -2.13250e+03 -2.59100e+05 5.82446e+02 -1.44368e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54789e+04 -8.88892e+04 7.13872e+05 2.96955e+02 -3.58214e+01 Constr. rmsd 3.05723e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21016999 vol min/aver 0.363! load imb.: force 8.4% pme mesh/force 1.148 Step Time 21017000 42034.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51756e+03 2.44035e+04 1.80276e+04 1.67157e+02 3.47902e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62050e+04 -2.56156e+03 -2.58793e+05 6.10380e+02 -1.43945e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57936e+04 -8.81513e+04 7.14099e+05 2.98639e+02 1.26278e+01 Constr. rmsd 3.15247e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21017999 vol min/aver 0.366! load imb.: force 13.9% pme mesh/force 1.080 Step Time 21018000 42036.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63624e+03 2.43900e+04 1.80933e+04 1.69291e+02 3.47231e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60944e+04 -2.33348e+03 -2.58098e+05 5.99776e+02 -1.42976e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54616e+04 -8.75149e+04 7.13913e+05 2.96862e+02 2.61479e+02 Constr. rmsd 3.03089e-06 DD step 21018999 vol min/aver 0.362 load imb.: force 7.9% pme mesh/force 1.134 Step Time 21019000 42038.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55757e+03 2.42841e+04 1.78768e+04 1.99841e+02 3.52814e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62204e+04 -2.44688e+03 -2.58373e+05 6.20116e+02 -1.43533e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56872e+04 -8.78462e+04 7.13960e+05 2.98070e+02 -1.02754e+02 Constr. rmsd 3.00307e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21019999 vol min/aver 0.363! load imb.: force 9.7% pme mesh/force 1.107 Step Time 21020000 42040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27384e+03 2.45567e+04 1.80864e+04 2.12437e+02 3.39115e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60341e+04 -2.09038e+03 -2.59024e+05 6.01264e+02 -1.43958e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51945e+04 -8.87638e+04 7.13942e+05 2.95433e+02 2.21205e+02 Constr. rmsd 3.00391e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21020999 vol min/aver 0.349! load imb.: force 11.9% pme mesh/force 1.063 Step Time 21021000 42042.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59302e+03 2.42452e+04 1.78940e+04 1.64015e+02 3.35431e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60696e+04 -2.44400e+03 -2.58717e+05 6.32716e+02 -1.44208e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48727e+04 -8.93351e+04 7.13899e+05 2.93710e+02 -7.16033e+02 Constr. rmsd 2.99370e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21021999 vol min/aver 0.373! load imb.: force 10.1% pme mesh/force 1.092 Step Time 21022000 42044.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48874e+03 2.41312e+04 1.78157e+04 1.75571e+02 3.53906e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63400e+04 -2.28969e+03 -2.59118e+05 5.57905e+02 -1.44360e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54238e+04 -8.89360e+04 7.14100e+05 2.96660e+02 -9.81313e+01 Constr. rmsd 3.05022e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21022999 vol min/aver 0.353! load imb.: force 8.3% pme mesh/force 1.079 Step Time 21023000 42046.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37916e+03 2.43792e+04 1.77801e+04 1.79224e+02 3.44276e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59418e+04 -1.62815e+03 -2.59290e+05 5.98168e+02 -1.44218e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57056e+04 -8.85121e+04 7.14120e+05 2.98169e+02 1.22221e+02 Constr. rmsd 2.97743e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21023999 vol min/aver 0.359! load imb.: force 10.9% pme mesh/force 1.084 Step Time 21024000 42048.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54568e+03 2.41594e+04 1.81103e+04 2.30261e+02 3.42689e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60212e+04 -2.16335e+03 -2.59559e+05 6.01703e+02 -1.44627e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57713e+04 -8.88559e+04 7.14175e+05 2.98520e+02 -5.31655e+01 Constr. rmsd 3.05864e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21024999 vol min/aver 0.349! load imb.: force 15.6% pme mesh/force 1.101 Step Time 21025000 42050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49697e+03 2.47882e+04 1.79684e+04 1.64807e+02 3.43582e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57448e+04 -2.13945e+03 -2.58772e+05 6.06932e+02 -1.43706e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54394e+04 -8.82665e+04 7.14251e+05 2.96743e+02 6.01463e+01 Constr. rmsd 3.16292e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21025999 vol min/aver 0.342! load imb.: force 9.1% pme mesh/force 1.106 Step Time 21026000 42052.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67799e+03 2.45304e+04 1.78690e+04 1.72904e+02 3.44116e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59909e+04 -2.58236e+03 -2.58404e+05 5.74546e+02 -1.43729e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59700e+04 -8.77595e+04 7.14290e+05 2.99583e+02 -1.79392e+02 Constr. rmsd 3.04158e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21026999 vol min/aver 0.352! load imb.: force 10.9% pme mesh/force 1.096 Step Time 21027000 42054.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58954e+03 2.43978e+04 1.79266e+04 1.94409e+02 3.43274e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57386e+04 -2.51373e+03 -2.58379e+05 5.96114e+02 -1.44017e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59688e+04 -8.80478e+04 7.14195e+05 2.99577e+02 -2.10804e+02 Constr. rmsd 2.95337e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21027999 vol min/aver 0.358! load imb.: force 17.6% pme mesh/force 1.067 Step Time 21028000 42056.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48335e+03 2.40825e+04 1.80821e+04 1.85715e+02 3.53488e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57114e+04 -2.56905e+03 -2.58879e+05 5.86249e+02 -1.44782e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49658e+04 -8.98163e+04 7.14444e+05 2.94209e+02 3.12929e+02 Constr. rmsd 3.06977e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21028999 vol min/aver 0.366! load imb.: force 10.0% pme mesh/force 1.073 Step Time 21029000 42058.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44258e+03 2.39759e+04 1.80561e+04 1.55030e+02 3.59098e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59505e+04 -2.64527e+03 -2.58718e+05 5.85073e+02 -1.44608e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50009e+04 -8.96067e+04 7.14462e+05 2.94396e+02 -8.57932e+01 Constr. rmsd 3.00738e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21029999 vol min/aver 0.365! load imb.: force 9.4% pme mesh/force 1.100 Step Time 21030000 42060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54203e+03 2.43384e+04 1.79068e+04 1.61595e+02 3.50128e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59183e+04 -2.12683e+03 -2.58743e+05 6.17505e+02 -1.43884e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57272e+04 -8.81563e+04 7.14740e+05 2.98284e+02 3.77363e+00 Constr. rmsd 2.99191e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21030999 vol min/aver 0.367! load imb.: force 12.1% pme mesh/force 1.080 Step Time 21031000 42062.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43587e+03 2.43494e+04 1.81319e+04 2.06592e+02 3.45043e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58673e+04 -2.11940e+03 -2.59123e+05 5.83475e+02 -1.44218e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59669e+04 -8.82510e+04 7.14697e+05 2.99567e+02 2.71929e+01 Constr. rmsd 2.98928e-06 DD step 21031999 vol min/aver 0.344 load imb.: force 10.5% pme mesh/force 1.104 Step Time 21032000 42064.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42154e+03 2.44692e+04 1.79826e+04 2.07758e+02 3.41371e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57800e+04 -1.78123e+03 -2.59417e+05 6.34529e+02 -1.44289e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61512e+04 -8.81374e+04 7.14640e+05 3.00553e+02 6.46634e+02 Constr. rmsd 3.09328e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21032999 vol min/aver 0.346! load imb.: force 10.1% pme mesh/force 1.088 Step Time 21033000 42066.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53218e+03 2.40157e+04 1.80265e+04 2.24084e+02 3.40593e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57268e+04 -1.94197e+03 -2.58758e+05 6.08652e+02 -1.44160e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54403e+04 -8.87201e+04 7.14655e+05 2.96749e+02 -3.32684e+02 Constr. rmsd 3.04819e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21033999 vol min/aver 0.367! load imb.: force 10.1% pme mesh/force 1.056 Step Time 21034000 42068.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62960e+03 2.47759e+04 1.80989e+04 2.30228e+02 3.51396e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57612e+04 -1.94584e+03 -2.58872e+05 6.01679e+02 -1.43206e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56137e+04 -8.75923e+04 7.14830e+05 2.97677e+02 1.89401e+02 Constr. rmsd 2.93360e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21034999 vol min/aver 0.354! load imb.: force 11.0% pme mesh/force 1.097 Step Time 21035000 42070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61149e+03 2.45481e+04 1.80429e+04 1.99019e+02 3.38620e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59400e+04 -2.39060e+03 -2.57902e+05 5.92668e+02 -1.42973e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.65342e+04 -8.64385e+04 7.14718e+05 3.02603e+02 7.38986e+01 Constr. rmsd 3.09280e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21035999 vol min/aver 0.355! load imb.: force 10.6% pme mesh/force 1.087 Step Time 21036000 42072.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37151e+03 2.42671e+04 1.80467e+04 1.88500e+02 3.52553e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59129e+04 -2.77690e+03 -2.57621e+05 5.99139e+02 -1.43486e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55995e+04 -8.78869e+04 7.14800e+05 2.97601e+02 1.70258e+02 Constr. rmsd 3.08129e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21036999 vol min/aver 0.353! load imb.: force 11.0% pme mesh/force 1.087 Step Time 21037000 42074.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40812e+03 2.42813e+04 1.79753e+04 2.06890e+02 3.35719e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59080e+04 -1.77277e+03 -2.60159e+05 6.07888e+02 -1.45187e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61532e+04 -8.90339e+04 7.14799e+05 3.00564e+02 -4.01953e+01 Constr. rmsd 2.90565e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21037999 vol min/aver 0.345! load imb.: force 12.1% pme mesh/force 1.091 Step Time 21038000 42076.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51115e+03 2.42672e+04 1.80185e+04 1.96678e+02 3.47004e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59218e+04 -2.58767e+03 -2.59516e+05 6.09973e+02 -1.45108e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45631e+04 -9.05451e+04 7.14875e+05 2.92053e+02 -5.54246e+02 Constr. rmsd 2.97644e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21038999 vol min/aver 0.347! load imb.: force 9.6% pme mesh/force 1.070 Step Time 21039000 42078.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39295e+03 2.45120e+04 1.79786e+04 1.58637e+02 3.37529e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57700e+04 -1.63566e+03 -2.59649e+05 6.31154e+02 -1.44466e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51529e+04 -8.93130e+04 7.14982e+05 2.95210e+02 4.76054e+02 Constr. rmsd 3.06663e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21039999 vol min/aver 0.357! load imb.: force 12.0% pme mesh/force 1.071 Step Time 21040000 42080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46624e+03 2.43728e+04 1.78857e+04 1.64382e+02 3.47308e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58914e+04 -2.19384e+03 -2.59617e+05 5.84653e+02 -1.44972e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52367e+04 -8.97356e+04 7.14911e+05 2.95659e+02 -3.83803e+02 Constr. rmsd 2.97457e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21040999 vol min/aver 0.357! load imb.: force 9.1% pme mesh/force 1.077 Step Time 21041000 42082.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29369e+03 2.42328e+04 1.80247e+04 1.90905e+02 3.48870e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58478e+04 -1.68678e+03 -2.59840e+05 6.34689e+02 -1.44814e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50732e+04 -8.97405e+04 7.14835e+05 2.94783e+02 4.52879e+02 Constr. rmsd 2.91097e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21041999 vol min/aver 0.339! load imb.: force 10.1% pme mesh/force 1.045 Step Time 21042000 42084.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57902e+03 2.42303e+04 1.80562e+04 1.92814e+02 3.44267e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57807e+04 -2.59498e+03 -2.58527e+05 6.16072e+02 -1.44224e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52515e+04 -8.89724e+04 7.15065e+05 2.95738e+02 -1.41327e+02 Constr. rmsd 3.04752e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21042999 vol min/aver 0.354! load imb.: force 11.3% pme mesh/force 1.075 Step Time 21043000 42086.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56024e+03 2.45567e+04 1.80062e+04 2.43976e+02 3.45528e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56467e+04 -1.20076e+03 -2.60555e+05 5.91788e+02 -1.44695e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55072e+04 -8.91881e+04 7.14984e+05 2.97107e+02 3.83389e+02 Constr. rmsd 2.97455e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21043999 vol min/aver 0.333! load imb.: force 12.4% pme mesh/force 1.082 Step Time 21044000 42088.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47716e+03 2.37603e+04 1.79333e+04 1.93077e+02 3.47551e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57165e+04 -2.65065e+03 -2.58778e+05 5.80757e+02 -1.45292e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50253e+04 -9.02671e+04 7.14991e+05 2.94527e+02 -1.01084e+01 Constr. rmsd 2.84270e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21044999 vol min/aver 0.330! load imb.: force 13.1% pme mesh/force 1.080 Step Time 21045000 42090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54300e+03 2.42269e+04 1.76909e+04 2.18369e+02 3.43496e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55040e+04 -1.85363e+03 -2.59462e+05 6.40723e+02 -1.45057e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49755e+04 -9.00818e+04 7.15093e+05 2.94260e+02 7.79723e+01 Constr. rmsd 2.96247e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21045999 vol min/aver 0.363! load imb.: force 25.9% pme mesh/force 1.009 Step Time 21046000 42092.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50405e+03 2.42681e+04 1.79174e+04 2.16545e+02 3.46390e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55614e+04 -1.95113e+03 -2.59625e+05 6.33356e+02 -1.45011e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52734e+04 -8.97379e+04 7.15234e+05 2.95855e+02 -9.21852e+01 Constr. rmsd 3.03716e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21046999 vol min/aver 0.362! load imb.: force 13.9% pme mesh/force 1.064 Step Time 21047000 42094.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43317e+03 2.44773e+04 1.78303e+04 1.84615e+02 3.38083e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54226e+04 -1.81519e+03 -2.58766e+05 6.46339e+02 -1.44206e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63683e+04 -8.78372e+04 7.15147e+05 3.01715e+02 3.75095e+02 Constr. rmsd 2.98591e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21047999 vol min/aver 0.351! load imb.: force 12.4% pme mesh/force 1.085 Step Time 21048000 42096.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60944e+03 2.41534e+04 1.80053e+04 1.39813e+02 3.51321e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58463e+04 -2.50551e+03 -2.58446e+05 6.14239e+02 -1.44070e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56932e+04 -8.83765e+04 7.15145e+05 2.98102e+02 7.79909e+01 Constr. rmsd 2.84237e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21048999 vol min/aver 0.359! load imb.: force 10.6% pme mesh/force 1.088 Step Time 21049000 42098.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50081e+03 2.39711e+04 1.80011e+04 1.29999e+02 3.43266e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57862e+04 -1.69433e+03 -2.59565e+05 6.45881e+02 -1.44792e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46037e+04 -9.01879e+04 7.15204e+05 2.92270e+02 1.15886e+02 Constr. rmsd 2.98716e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21049999 vol min/aver 0.363! load imb.: force 11.0% pme mesh/force 1.079 Step Time 21050000 42100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42146e+03 2.42496e+04 1.79218e+04 2.02512e+02 3.40447e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57922e+04 -2.46732e+03 -2.58912e+05 6.10118e+02 -1.44777e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45666e+04 -9.02102e+04 7.15379e+05 2.92072e+02 -1.75282e+02 Constr. rmsd 2.95070e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21050999 vol min/aver 0.372! load imb.: force 12.9% pme mesh/force 1.124 Step Time 21051000 42102.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58361e+03 2.44892e+04 1.78353e+04 1.34292e+02 3.37905e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56365e+04 -1.84906e+03 -2.59469e+05 6.51465e+02 -1.44608e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50199e+04 -8.95885e+04 7.15316e+05 2.94498e+02 -4.68581e+02 Constr. rmsd 3.08223e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21051999 vol min/aver 0.347! load imb.: force 10.2% pme mesh/force 1.066 Step Time 21052000 42104.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43738e+03 2.41487e+04 1.77978e+04 2.12874e+02 3.47249e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58906e+04 -2.84885e+03 -2.58766e+05 6.32491e+02 -1.45023e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54807e+04 -8.95419e+04 7.15389e+05 2.96965e+02 -9.21393e+01 Constr. rmsd 2.99544e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21052999 vol min/aver 0.333! load imb.: force 9.1% pme mesh/force 1.107 Step Time 21053000 42106.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42261e+03 2.41101e+04 1.78518e+04 1.45750e+02 3.44102e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60896e+04 -2.60985e+03 -2.58940e+05 5.96512e+02 -1.44893e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57971e+04 -8.90955e+04 7.15418e+05 2.98658e+02 1.80976e+01 Constr. rmsd 3.08303e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21053999 vol min/aver 0.346! load imb.: force 13.2% pme mesh/force 1.097 Step Time 21054000 42108.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60263e+03 2.43158e+04 1.78635e+04 1.51102e+02 3.45001e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60885e+04 -2.09371e+03 -2.59027e+05 6.19452e+02 -1.44030e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49336e+04 -8.90964e+04 7.15380e+05 2.94036e+02 -9.70064e+01 Constr. rmsd 2.95123e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21054999 vol min/aver 0.353! load imb.: force 9.8% pme mesh/force 1.066 Step Time 21055000 42110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49925e+03 2.45761e+04 1.80478e+04 2.11493e+02 3.35429e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59453e+04 -1.74353e+03 -2.58902e+05 5.99025e+02 -1.43413e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60151e+04 -8.73975e+04 7.15408e+05 2.99825e+02 3.56860e+02 Constr. rmsd 3.04018e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21055999 vol min/aver 0.357! load imb.: force 11.6% pme mesh/force 1.079 Step Time 21056000 42112.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48388e+03 2.44471e+04 1.77882e+04 1.96590e+02 3.47802e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60451e+04 -2.56053e+03 -2.58466e+05 6.33681e+02 -1.43954e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58968e+04 -8.80571e+04 7.15395e+05 2.99192e+02 1.92879e+02 Constr. rmsd 3.02275e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21056999 vol min/aver 0.372! load imb.: force 9.8% pme mesh/force 1.083 Step Time 21057000 42114.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55604e+03 2.41946e+04 1.79057e+04 1.98843e+02 3.41365e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61617e+04 -1.91975e+03 -2.59996e+05 6.04213e+02 -1.44880e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50478e+04 -8.98327e+04 7.15615e+05 2.94647e+02 -1.03088e+02 Constr. rmsd 2.96597e-06 DD step 21057999 vol min/aver 0.347 load imb.: force 22.0% pme mesh/force 0.987 Step Time 21058000 42116.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44881e+03 2.44613e+04 1.79609e+04 1.79603e+02 3.35435e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59980e+04 -2.28163e+03 -2.58862e+05 6.12167e+02 -1.44129e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54960e+04 -8.86327e+04 7.15580e+05 2.97047e+02 -3.11544e+02 Constr. rmsd 3.03761e-06 DD step 21058999 vol min/aver 0.352 load imb.: force 14.1% pme mesh/force 1.064 Step Time 21059000 42118.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53150e+03 2.45508e+04 1.79317e+04 1.79805e+02 3.43829e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57180e+04 -2.63089e+03 -2.58036e+05 6.41985e+02 -1.43674e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52965e+04 -8.83779e+04 7.15688e+05 2.95979e+02 -1.50457e+02 Constr. rmsd 3.02276e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21059999 vol min/aver 0.375! load imb.: force 9.1% pme mesh/force 1.088 Step Time 21060000 42120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35255e+03 2.44629e+04 1.79795e+04 1.89977e+02 3.44355e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57467e+04 -3.33868e+03 -2.56952e+05 6.40144e+02 -1.43476e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51618e+04 -8.83137e+04 7.15632e+05 2.95258e+02 -1.59657e+02 Constr. rmsd 2.90440e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21060999 vol min/aver 0.363! load imb.: force 9.7% pme mesh/force 1.074 Step Time 21061000 42122.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42000e+03 2.42547e+04 1.78408e+04 1.86466e+02 3.41346e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57318e+04 -1.81747e+03 -2.60070e+05 5.96242e+02 -1.45444e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51463e+04 -9.02977e+04 7.15925e+05 2.95174e+02 -7.79568e+01 Constr. rmsd 2.89903e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21061999 vol min/aver 0.354! load imb.: force 9.9% pme mesh/force 1.110 Step Time 21062000 42124.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40926e+03 2.43036e+04 1.78975e+04 1.71859e+02 3.39717e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58345e+04 -1.96560e+03 -2.59007e+05 6.50534e+02 -1.44308e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47661e+04 -8.95423e+04 7.15703e+05 2.93140e+02 1.54459e+01 Constr. rmsd 3.06335e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21062999 vol min/aver 0.348! load imb.: force 10.0% pme mesh/force 1.093 Step Time 21063000 42126.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48363e+03 2.41248e+04 1.78375e+04 1.84357e+02 3.51396e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56897e+04 -2.38076e+03 -2.58549e+05 5.96674e+02 -1.44499e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52088e+04 -8.92902e+04 7.15771e+05 2.95509e+02 -2.88361e+02 Constr. rmsd 2.86239e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21063999 vol min/aver 0.342! load imb.: force 8.3% pme mesh/force 1.073 Step Time 21064000 42128.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44080e+03 2.42729e+04 1.77823e+04 1.47884e+02 3.44162e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59466e+04 -2.34232e+03 -2.59181e+05 6.13418e+02 -1.44877e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53689e+04 -8.95085e+04 7.16026e+05 2.96366e+02 -3.10089e+02 Constr. rmsd 3.14633e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21064999 vol min/aver 0.356! load imb.: force 8.1% pme mesh/force 1.070 Step Time 21065000 42130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40842e+03 2.46118e+04 1.79860e+04 1.97088e+02 3.39823e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58897e+04 -2.19798e+03 -2.59434e+05 5.98393e+02 -1.44542e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45538e+04 -8.99882e+04 7.16114e+05 2.92003e+02 -8.36580e+01 Constr. rmsd 2.84274e-06 DD step 21065999 vol min/aver 0.354 load imb.: force 8.6% pme mesh/force 1.070 Step Time 21066000 42132.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.20347e+03 2.42969e+04 1.81191e+04 2.07821e+02 3.52521e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59463e+04 -2.10678e+03 -2.59988e+05 6.57373e+02 -1.45138e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46952e+04 -9.04432e+04 7.16031e+05 2.92760e+02 4.55361e+02 Constr. rmsd 2.92522e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21066999 vol min/aver 0.356! load imb.: force 9.6% pme mesh/force 1.122 Step Time 21067000 42134.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48131e+03 2.38924e+04 1.79648e+04 1.92628e+02 3.47524e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60515e+04 -2.50258e+03 -2.59615e+05 6.25868e+02 -1.45434e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53524e+04 -9.00816e+04 7.16037e+05 2.96278e+02 5.30033e+01 Constr. rmsd 3.00677e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21067999 vol min/aver 0.362! load imb.: force 9.1% pme mesh/force 1.066 Step Time 21068000 42136.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48086e+03 2.40600e+04 1.78800e+04 1.41848e+02 3.50057e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57840e+04 -2.15312e+03 -2.59241e+05 5.74298e+02 -1.44973e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53000e+04 -8.96725e+04 7.15979e+05 2.95998e+02 -2.74821e+02 Constr. rmsd 2.85886e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21068999 vol min/aver 0.374! load imb.: force 9.6% pme mesh/force 1.092 Step Time 21069000 42138.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38071e+03 2.41875e+04 1.78899e+04 1.97057e+02 3.47440e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59461e+04 -2.67196e+03 -2.58947e+05 6.40316e+02 -1.44903e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47439e+04 -9.01595e+04 7.16044e+05 2.93021e+02 -4.50279e+02 Constr. rmsd 2.88198e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21069999 vol min/aver 0.353! load imb.: force 8.5% pme mesh/force 1.096 Step Time 21070000 42140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54649e+03 2.42907e+04 1.79403e+04 1.69492e+02 3.52054e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60309e+04 -2.82146e+03 -2.58863e+05 6.51280e+02 -1.44534e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49596e+04 -8.95748e+04 7.16126e+05 2.94176e+02 -1.86034e+02 Constr. rmsd 2.97431e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21070999 vol min/aver 0.360! load imb.: force 11.5% pme mesh/force 1.094 Step Time 21071000 42142.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36402e+03 2.41394e+04 1.80719e+04 2.48213e+02 3.52317e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57244e+04 -2.59676e+03 -2.58863e+05 5.85228e+02 -1.44804e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49489e+04 -8.98550e+04 7.16224e+05 2.94118e+02 2.74465e+02 Constr. rmsd 2.95818e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21071999 vol min/aver 0.362! load imb.: force 10.8% pme mesh/force 1.136 Step Time 21072000 42144.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55662e+03 2.46730e+04 1.80432e+04 2.00585e+02 3.47253e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58344e+04 -2.24343e+03 -2.58187e+05 6.44978e+02 -1.43005e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52823e+04 -8.77228e+04 7.16171e+05 2.95902e+02 -9.78884e+01 Constr. rmsd 3.00384e-06 DD step 21072999 vol min/aver 0.350 load imb.: force 8.8% pme mesh/force 1.096 Step Time 21073000 42146.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51151e+03 2.41526e+04 1.80500e+04 2.24583e+02 3.44628e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59457e+04 -2.59287e+03 -2.58988e+05 6.53161e+02 -1.44597e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49104e+04 -8.96868e+04 7.16404e+05 2.93912e+02 -2.30893e+02 Constr. rmsd 2.95367e-06 DD step 21073999 vol min/aver 0.360 load imb.: force 12.1% pme mesh/force 1.072 Step Time 21074000 42148.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47649e+03 2.41403e+04 1.81413e+04 1.75194e+02 3.38502e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57472e+04 -1.63494e+03 -2.59638e+05 5.87632e+02 -1.44620e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52652e+04 -8.93550e+04 7.16323e+05 2.95811e+02 1.46832e+02 Constr. rmsd 2.85564e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21074999 vol min/aver 0.357! load imb.: force 10.0% pme mesh/force 1.064 Step Time 21075000 42150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50270e+03 2.40065e+04 1.77800e+04 1.96057e+02 3.31785e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57796e+04 -2.49313e+03 -2.57532e+05 6.13865e+02 -1.43829e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45184e+04 -8.93102e+04 7.16122e+05 2.91814e+02 -3.22124e+02 Constr. rmsd 2.87998e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21075999 vol min/aver 0.354! load imb.: force 9.4% pme mesh/force 1.086 Step Time 21076000 42152.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62469e+03 2.41212e+04 1.78798e+04 2.06954e+02 3.39864e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60103e+04 -2.18111e+03 -2.58507e+05 6.43577e+02 -1.43803e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52244e+04 -8.85786e+04 7.16238e+05 2.95593e+02 9.78979e+01 Constr. rmsd 2.87418e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21076999 vol min/aver 0.353! load imb.: force 13.9% pme mesh/force 1.083 Step Time 21077000 42154.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45705e+03 2.41337e+04 1.80407e+04 1.84759e+02 3.37939e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57953e+04 -2.47801e+03 -2.58880e+05 5.93522e+02 -1.44774e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50373e+04 -8.97366e+04 7.16418e+05 2.94591e+02 -3.79493e+02 Constr. rmsd 2.89902e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21077999 vol min/aver 0.362! load imb.: force 12.1% pme mesh/force 1.072 Step Time 21078000 42156.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31582e+03 2.41863e+04 1.79603e+04 1.94516e+02 3.42768e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60812e+04 -2.84519e+03 -2.58449e+05 6.43913e+02 -1.44484e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51522e+04 -8.93323e+04 7.16480e+05 2.95206e+02 2.91068e+02 Constr. rmsd 2.77214e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21078999 vol min/aver 0.350! load imb.: force 7.4% pme mesh/force 1.088 Step Time 21079000 42158.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65173e+03 2.42240e+04 1.80224e+04 1.75275e+02 3.36569e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59231e+04 -2.09811e+03 -2.59525e+05 6.55765e+02 -1.44605e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57834e+04 -8.88213e+04 7.16595e+05 2.98585e+02 3.95480e+02 Constr. rmsd 2.99656e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21079999 vol min/aver 0.351! load imb.: force 9.8% pme mesh/force 1.085 Step Time 21080000 42160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49595e+03 2.43144e+04 1.80539e+04 2.04017e+02 3.46669e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61673e+04 -1.88574e+03 -2.59990e+05 6.32253e+02 -1.44541e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48769e+04 -8.96645e+04 7.16562e+05 2.93733e+02 5.55361e+01 Constr. rmsd 3.02710e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21080999 vol min/aver 0.346! load imb.: force 7.6% pme mesh/force 1.109 Step Time 21081000 42162.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38610e+03 2.45418e+04 1.78105e+04 1.93008e+02 3.43833e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61597e+04 -2.39370e+03 -2.58386e+05 6.32701e+02 -1.43617e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.65730e+04 -8.70441e+04 7.16279e+05 3.02811e+02 -6.76525e+01 Constr. rmsd 3.15094e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21081999 vol min/aver 0.342! load imb.: force 8.6% pme mesh/force 1.106 Step Time 21082000 42164.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45691e+03 2.42896e+04 1.77552e+04 2.10864e+02 3.40012e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62084e+04 -2.63199e+03 -2.58193e+05 6.34080e+02 -1.43870e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54515e+04 -8.84183e+04 7.16592e+05 2.96808e+02 -1.43903e+01 Constr. rmsd 3.09300e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21082999 vol min/aver 0.356! load imb.: force 14.8% pme mesh/force 1.077 Step Time 21083000 42166.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56564e+03 2.41916e+04 1.79224e+04 2.05924e+02 3.37903e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57132e+04 -1.96939e+03 -2.59327e+05 6.32266e+02 -1.44686e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53488e+04 -8.93373e+04 7.16557e+05 2.96258e+02 -2.08721e+02 Constr. rmsd 3.04550e-06 DD step 21083999 vol min/aver 0.357 load imb.: force 11.4% pme mesh/force 1.081 Step Time 21084000 42168.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37641e+03 2.41395e+04 1.78812e+04 1.47111e+02 3.52208e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59379e+04 -2.18835e+03 -2.59065e+05 6.21640e+02 -1.44628e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59435e+04 -8.86844e+04 7.16747e+05 2.99442e+02 4.63732e+02 Constr. rmsd 3.05978e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21084999 vol min/aver 0.324! load imb.: force 10.6% pme mesh/force 1.099 Step Time 21085000 42170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57964e+03 2.42839e+04 1.79817e+04 1.95544e+02 3.51212e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62962e+04 -1.86519e+03 -2.59263e+05 6.24295e+02 -1.43655e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52438e+04 -8.84113e+04 7.16764e+05 2.95696e+02 2.24060e+02 Constr. rmsd 2.98712e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21085999 vol min/aver 0.347! load imb.: force 11.1% pme mesh/force 1.083 Step Time 21086000 42172.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35294e+03 2.43633e+04 1.77912e+04 1.81946e+02 3.40209e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61514e+04 -1.89645e+03 -2.59759e+05 6.54022e+02 -1.44759e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47959e+04 -8.99627e+04 7.16633e+05 2.93299e+02 -2.23274e+02 Constr. rmsd 3.04158e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21086999 vol min/aver 0.359! load imb.: force 8.6% pme mesh/force 1.108 Step Time 21087000 42174.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46906e+03 2.43850e+04 1.79104e+04 1.64872e+02 3.45952e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61981e+04 -2.45598e+03 -2.59189e+05 6.00953e+02 -1.44457e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54900e+04 -8.89669e+04 7.16736e+05 2.97014e+02 9.69843e+01 Constr. rmsd 3.07426e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21087999 vol min/aver 0.354! load imb.: force 9.9% pme mesh/force 1.074 Step Time 21088000 42176.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51938e+03 2.43333e+04 1.81655e+04 2.04892e+02 3.52886e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63332e+04 -2.37393e+03 -2.58492e+05 6.50623e+02 -1.43130e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57581e+04 -8.73721e+04 7.16828e+05 2.98449e+02 -1.40578e+02 Constr. rmsd 3.16913e-06 DD step 21088999 vol min/aver 0.344 load imb.: force 10.2% pme mesh/force 1.091 Step Time 21089000 42178.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54111e+03 2.41519e+04 1.78496e+04 2.01319e+02 3.36965e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60472e+04 -2.35957e+03 -2.58596e+05 6.25044e+02 -1.44169e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58089e+04 -8.83603e+04 7.16808e+05 2.98721e+02 2.25781e+02 Constr. rmsd 2.98871e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21089999 vol min/aver 0.337! load imb.: force 12.0% pme mesh/force 1.127 Step Time 21090000 42180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62718e+03 2.40274e+04 1.78637e+04 1.87922e+02 3.50637e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61891e+04 -1.68965e+03 -2.59749e+05 6.38027e+02 -1.44399e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51484e+04 -8.92510e+04 7.16811e+05 2.95186e+02 -3.44084e+01 Constr. rmsd 3.10753e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21090999 vol min/aver 0.349! load imb.: force 8.8% pme mesh/force 1.095 Step Time 21091000 42182.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51290e+03 2.46232e+04 1.79020e+04 1.91540e+02 3.46847e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58833e+04 -2.99256e+03 -2.57324e+05 5.96990e+02 -1.43138e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59794e+04 -8.71589e+04 7.16856e+05 2.99634e+02 1.68723e+01 Constr. rmsd 3.26619e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21091999 vol min/aver 0.336! load imb.: force 14.5% pme mesh/force 1.043 Step Time 21092000 42184.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44636e+03 2.43275e+04 1.80874e+04 1.82581e+02 3.50829e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60409e+04 -2.22248e+03 -2.58282e+05 6.54537e+02 -1.43257e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60343e+04 -8.72227e+04 7.16893e+05 2.99928e+02 2.62264e+02 Constr. rmsd 3.05872e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21092999 vol min/aver 0.319! load imb.: force 9.8% pme mesh/force 1.079 Step Time 21093000 42186.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45340e+03 2.45424e+04 1.78654e+04 1.80130e+02 3.48644e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62345e+04 -2.60574e+03 -2.58826e+05 6.11654e+02 -1.44057e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54546e+04 -8.86028e+04 7.16917e+05 2.96825e+02 3.41538e+01 Constr. rmsd 2.96769e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21093999 vol min/aver 0.312! load imb.: force 11.8% pme mesh/force 1.085 Step Time 21094000 42188.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49112e+03 2.43442e+04 1.79502e+04 1.63588e+02 3.39625e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60816e+04 -2.87183e+03 -2.58412e+05 6.42133e+02 -1.44215e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56474e+04 -8.85675e+04 7.17013e+05 2.97857e+02 -3.47760e+02 Constr. rmsd 3.04882e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21094999 vol min/aver 0.359! load imb.: force 9.5% pme mesh/force 1.088 Step Time 21095000 42190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45899e+03 2.44587e+04 1.80722e+04 1.91395e+02 3.56011e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60093e+04 -2.47565e+03 -2.59187e+05 6.20990e+02 -1.44291e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54499e+04 -8.88411e+04 7.17123e+05 2.96800e+02 1.25248e+02 Constr. rmsd 2.89401e-06 DD step 21095999 vol min/aver 0.367 load imb.: force 9.3% pme mesh/force 1.095 Step Time 21096000 42192.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50530e+03 2.42269e+04 1.76907e+04 1.89560e+02 3.39165e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59592e+04 -1.98128e+03 -2.59519e+05 6.49960e+02 -1.44887e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48804e+04 -9.00062e+04 7.17057e+05 2.93751e+02 -2.67731e+02 Constr. rmsd 3.03338e-06 DD step 21096999 vol min/aver 0.358 load imb.: force 9.7% pme mesh/force 1.060 Step Time 21097000 42194.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63557e+03 2.40189e+04 1.77704e+04 1.51246e+02 3.42608e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60238e+04 -2.64316e+03 -2.59272e+05 5.83625e+02 -1.45306e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54239e+04 -8.98819e+04 7.17173e+05 2.96661e+02 -2.87032e+02 Constr. rmsd 2.95636e-06 DD step 21097999 vol min/aver 0.347 load imb.: force 8.9% pme mesh/force 1.080 Step Time 21098000 42196.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45474e+03 2.46344e+04 1.79538e+04 2.01182e+02 3.49452e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60528e+04 -2.77795e+03 -2.58532e+05 6.36374e+02 -1.43882e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42708e+04 -8.96116e+04 7.17311e+05 2.90489e+02 -1.52873e+02 Constr. rmsd 2.95774e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21098999 vol min/aver 0.333! load imb.: force 9.4% pme mesh/force 1.093 Step Time 21099000 42198.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32458e+03 2.40691e+04 1.77681e+04 1.82717e+02 3.31510e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60606e+04 -2.15676e+03 -2.59494e+05 6.43859e+02 -1.45287e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44133e+04 -9.08734e+04 7.17256e+05 2.91251e+02 5.49281e+01 Constr. rmsd 3.14492e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21099999 vol min/aver 0.347! load imb.: force 14.4% pme mesh/force 1.044 Step Time 21100000 42200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41302e+03 2.41728e+04 1.77121e+04 1.61320e+02 3.29001e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58886e+04 -2.55291e+03 -2.59756e+05 5.62257e+02 -1.46109e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43408e+04 -9.17679e+04 7.17426e+05 2.90863e+02 -3.66818e+02 Constr. rmsd 2.90180e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21100999 vol min/aver 0.357! load imb.: force 12.8% pme mesh/force 1.084 Step Time 21101000 42202.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66290e+03 2.40459e+04 1.78793e+04 1.98933e+02 3.42550e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60203e+04 -2.24071e+03 -2.60242e+05 6.12349e+02 -1.45637e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49753e+04 -9.06620e+04 7.17534e+05 2.94260e+02 -4.75740e+02 Constr. rmsd 2.81797e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21101999 vol min/aver 0.331! load imb.: force 14.2% pme mesh/force 1.074 Step Time 21102000 42204.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42583e+03 2.42682e+04 1.79831e+04 1.80718e+02 3.29569e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57766e+04 -2.50560e+03 -2.58835e+05 5.91709e+02 -1.44818e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46652e+04 -9.01530e+04 7.17588e+05 2.92600e+02 2.75260e+02 Constr. rmsd 2.97599e-06 DD step 21102999 vol min/aver 0.332 load imb.: force 10.1% pme mesh/force 1.041 Step Time 21103000 42206.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50256e+03 2.41246e+04 1.78870e+04 1.73536e+02 3.46819e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58642e+04 -2.31198e+03 -2.59569e+05 5.88271e+02 -1.45273e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57436e+04 -8.95289e+04 7.17562e+05 2.98372e+02 5.24477e+02 Constr. rmsd 2.97437e-06 DD step 21103999 vol min/aver 0.352 load imb.: force 11.1% pme mesh/force 1.090 Step Time 21104000 42208.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51757e+03 2.44194e+04 1.79172e+04 2.29439e+02 3.45998e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58804e+04 -2.03879e+03 -2.59472e+05 6.36454e+02 -1.44451e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57631e+04 -8.86875e+04 7.17392e+05 2.98476e+02 -1.67139e+02 Constr. rmsd 3.00699e-06 DD step 21104999 vol min/aver 0.353 load imb.: force 9.5% pme mesh/force 1.112 Step Time 21105000 42210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.80342e+03 2.42020e+04 1.79037e+04 1.64960e+02 3.43841e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61745e+04 -1.88822e+03 -2.59454e+05 6.11254e+02 -1.44044e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55646e+04 -8.84796e+04 7.17513e+05 2.97414e+02 -2.94217e+01 Constr. rmsd 3.06127e-06 DD step 21105999 vol min/aver 0.324 load imb.: force 13.2% pme mesh/force 1.085 Step Time 21106000 42212.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56626e+03 2.47028e+04 1.77751e+04 1.81420e+02 3.42383e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60501e+04 -2.29818e+03 -2.59080e+05 5.75278e+02 -1.44103e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48541e+04 -8.92489e+04 7.17525e+05 2.93611e+02 1.24656e+01 Constr. rmsd 2.88180e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21106999 vol min/aver 0.332! load imb.: force 12.4% pme mesh/force 1.082 Step Time 21107000 42214.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43195e+03 2.43001e+04 1.79951e+04 1.89152e+02 3.44247e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60187e+04 -2.76246e+03 -2.59116e+05 6.58855e+02 -1.44842e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44199e+04 -9.04226e+04 7.17502e+05 2.91286e+02 1.27619e+02 Constr. rmsd 2.92718e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21107999 vol min/aver 0.327! load imb.: force 8.8% pme mesh/force 1.115 Step Time 21108000 42216.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61352e+03 2.40509e+04 1.77525e+04 1.44942e+02 3.36150e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61109e+04 -2.24417e+03 -2.59372e+05 6.41796e+02 -1.44940e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56325e+04 -8.93074e+04 7.17590e+05 2.97777e+02 -6.11247e+01 Constr. rmsd 3.01289e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21108999 vol min/aver 0.323! load imb.: force 12.7% pme mesh/force 1.080 Step Time 21109000 42218.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48338e+03 2.45665e+04 1.78501e+04 1.72027e+02 3.39212e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59968e+04 -1.86641e+03 -2.59324e+05 5.95359e+02 -1.44134e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57114e+04 -8.84229e+04 7.17543e+05 2.98200e+02 1.97273e+02 Constr. rmsd 3.02752e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21109999 vol min/aver 0.326! load imb.: force 8.1% pme mesh/force 1.121 Step Time 21110000 42220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60652e+03 2.42966e+04 1.77378e+04 1.81844e+02 3.50468e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61474e+04 -1.39949e+03 -2.60022e+05 6.44922e+02 -1.44302e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57370e+04 -8.85646e+04 7.17469e+05 2.98336e+02 8.08275e+01 Constr. rmsd 3.11394e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21110999 vol min/aver 0.346! load imb.: force 11.8% pme mesh/force 1.089 Step Time 21111000 42222.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22843e+03 2.42969e+04 1.78133e+04 2.23219e+02 3.44674e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61939e+04 -1.79884e+03 -2.59439e+05 5.84936e+02 -1.44451e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50196e+04 -8.94311e+04 7.17611e+05 2.94496e+02 2.61932e+02 Constr. rmsd 3.02948e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21111999 vol min/aver 0.343! load imb.: force 11.9% pme mesh/force 1.081 Step Time 21112000 42224.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44885e+03 2.39219e+04 1.78982e+04 2.00751e+02 3.37726e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61577e+04 -2.50306e+03 -2.59565e+05 5.84067e+02 -1.45479e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46043e+04 -9.08750e+04 7.17772e+05 2.92274e+02 -2.69005e+02 Constr. rmsd 2.80716e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21112999 vol min/aver 0.339! load imb.: force 9.8% pme mesh/force 1.041 Step Time 21113000 42226.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53417e+03 2.44502e+04 1.76801e+04 1.96574e+02 3.48768e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59975e+04 -1.92248e+03 -2.59044e+05 6.38753e+02 -1.43981e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54742e+04 -8.85069e+04 7.17629e+05 2.96930e+02 3.31481e+01 Constr. rmsd 2.99261e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21113999 vol min/aver 0.364! load imb.: force 11.5% pme mesh/force 1.081 Step Time 21114000 42228.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31572e+03 2.42999e+04 1.76396e+04 1.68902e+02 3.38451e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60822e+04 -1.58422e+03 -2.60377e+05 5.95105e+02 -1.45475e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57751e+04 -8.97001e+04 7.17523e+05 2.98540e+02 2.37001e+02 Constr. rmsd 3.04669e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21114999 vol min/aver 0.344! load imb.: force 11.0% pme mesh/force 1.102 Step Time 21115000 42230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43891e+03 2.44258e+04 1.77102e+04 2.04213e+02 3.42248e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61611e+04 -3.08116e+03 -2.58389e+05 6.11042e+02 -1.44496e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51741e+04 -8.93220e+04 7.17577e+05 2.95324e+02 -8.95042e+02 Constr. rmsd 2.95720e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21115999 vol min/aver 0.337! load imb.: force 13.5% pme mesh/force 1.098 Step Time 21116000 42232.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31041e+03 2.39060e+04 1.79350e+04 2.08500e+02 3.38720e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61525e+04 -2.61719e+03 -2.59014e+05 5.90911e+02 -1.45140e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58042e+04 -8.93360e+04 7.17693e+05 2.98696e+02 -3.34012e+02 Constr. rmsd 3.00956e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21116999 vol min/aver 0.367! load imb.: force 14.4% pme mesh/force 1.116 Step Time 21117000 42234.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52112e+03 2.40677e+04 1.78613e+04 1.83305e+02 3.34004e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62207e+04 -2.36397e+03 -2.58928e+05 5.59479e+02 -1.44539e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46944e+04 -8.98442e+04 7.17766e+05 2.92756e+02 -6.50025e+01 Constr. rmsd 2.89248e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21117999 vol min/aver 0.344! load imb.: force 14.0% pme mesh/force 1.057 Step Time 21118000 42236.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41986e+03 2.43627e+04 1.77413e+04 2.36985e+02 3.46191e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63284e+04 -2.11280e+03 -2.59581e+05 6.11938e+02 -1.44531e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50026e+04 -8.95285e+04 7.17757e+05 2.94406e+02 -1.05661e+02 Constr. rmsd 2.99340e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21118999 vol min/aver 0.353! load imb.: force 10.0% pme mesh/force 1.085 Step Time 21119000 42238.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65905e+03 2.45221e+04 1.76636e+04 1.79791e+02 3.35953e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59629e+04 -2.05079e+03 -2.58927e+05 6.45224e+02 -1.43986e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55128e+04 -8.84728e+04 7.17845e+05 2.97137e+02 -8.89513e+01 Constr. rmsd 2.94907e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21119999 vol min/aver 0.362! load imb.: force 10.1% pme mesh/force 1.052 Step Time 21120000 42240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50143e+03 2.41320e+04 1.77761e+04 2.11171e+02 3.38929e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63209e+04 -1.80159e+03 -2.59642e+05 6.22088e+02 -1.44490e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48070e+04 -8.96831e+04 7.17949e+05 2.93359e+02 -2.29657e+02 Constr. rmsd 2.92892e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21120999 vol min/aver 0.363! load imb.: force 12.9% pme mesh/force 1.092 Step Time 21121000 42242.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41644e+03 2.42115e+04 1.79981e+04 1.65420e+02 3.58579e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62053e+04 -2.55081e+03 -2.59164e+05 6.28693e+02 -1.44503e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54471e+04 -8.90561e+04 7.17986e+05 2.96785e+02 4.50286e+02 Constr. rmsd 3.03531e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21121999 vol min/aver 0.367! load imb.: force 13.3% pme mesh/force 1.086 Step Time 21122000 42244.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54052e+03 2.45911e+04 1.79283e+04 1.70485e+02 3.33423e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59027e+04 -2.43306e+03 -2.58704e+05 6.24958e+02 -1.44045e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50093e+04 -8.90354e+04 7.18098e+05 2.94441e+02 -3.94152e+02 Constr. rmsd 3.14833e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21122999 vol min/aver 0.353! load imb.: force 11.5% pme mesh/force 1.098 Step Time 21123000 42246.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53973e+03 2.43480e+04 1.76529e+04 1.82678e+02 3.34555e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58259e+04 -2.04958e+03 -2.59142e+05 6.09762e+02 -1.44687e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47759e+04 -8.99113e+04 7.18004e+05 2.93192e+02 -2.90742e+01 Constr. rmsd 2.99299e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21123999 vol min/aver 0.363! load imb.: force 9.9% pme mesh/force 1.043 Step Time 21124000 42248.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33301e+03 2.44186e+04 1.78088e+04 2.09336e+02 3.43672e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59919e+04 -2.50183e+03 -2.58125e+05 6.21057e+02 -1.43808e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50037e+04 -8.88038e+04 7.17944e+05 2.94411e+02 1.67621e+02 Constr. rmsd 3.06872e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21124999 vol min/aver 0.353! load imb.: force 13.2% pme mesh/force 1.091 Step Time 21125000 42250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55970e+03 2.44258e+04 1.78796e+04 1.68354e+02 3.41940e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63153e+04 -1.91713e+03 -2.59079e+05 6.67407e+02 -1.43561e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58546e+04 -8.77060e+04 7.18032e+05 2.98966e+02 -1.77657e+02 Constr. rmsd 3.06615e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21125999 vol min/aver 0.354! load imb.: force 9.8% pme mesh/force 1.127 Step Time 21126000 42252.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53100e+03 2.45462e+04 1.77692e+04 1.57206e+02 3.40261e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61159e+04 -2.25573e+03 -2.58074e+05 6.42622e+02 -1.43165e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52990e+04 -8.78664e+04 7.18033e+05 2.95992e+02 -1.75194e+02 Constr. rmsd 2.93879e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21126999 vol min/aver 0.341! load imb.: force 12.0% pme mesh/force 1.125 Step Time 21127000 42254.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37522e+03 2.46616e+04 1.78946e+04 1.71541e+02 3.36073e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61151e+04 -2.19335e+03 -2.58651e+05 6.64779e+02 -1.43600e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56158e+04 -8.79846e+04 7.18071e+05 2.97688e+02 -3.55198e+01 Constr. rmsd 2.91610e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21127999 vol min/aver 0.366! load imb.: force 9.6% pme mesh/force 1.041 Step Time 21128000 42256.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31916e+03 2.43600e+04 1.77805e+04 1.94882e+02 3.40376e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60927e+04 -2.11563e+03 -2.58738e+05 6.67862e+02 -1.44035e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57017e+04 -8.83334e+04 7.18124e+05 2.98148e+02 2.11090e+02 Constr. rmsd 2.98225e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21128999 vol min/aver 0.348! load imb.: force 8.3% pme mesh/force 1.082 Step Time 21129000 42258.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51109e+03 2.38962e+04 1.78002e+04 2.36752e+02 3.51025e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59589e+04 -1.84318e+03 -2.59718e+05 6.30765e+02 -1.45018e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48543e+04 -9.01633e+04 7.18297e+05 2.93612e+02 1.13079e+02 Constr. rmsd 3.11832e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21129999 vol min/aver 0.334! load imb.: force 11.6% pme mesh/force 1.067 Step Time 21130000 42260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42375e+03 2.40934e+04 1.78053e+04 1.96926e+02 3.38183e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60929e+04 -2.90513e+03 -2.58184e+05 6.18130e+02 -1.44477e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49810e+04 -8.94964e+04 7.18404e+05 2.94290e+02 -4.26353e+02 Constr. rmsd 2.93670e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21130999 vol min/aver 0.355! load imb.: force 15.3% pme mesh/force 1.043 Step Time 21131000 42262.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49274e+03 2.42854e+04 1.79918e+04 1.92595e+02 3.52182e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63535e+04 -1.85074e+03 -2.59157e+05 6.18021e+02 -1.43551e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49582e+04 -8.85933e+04 7.18504e+05 2.94168e+02 6.00945e+01 Constr. rmsd 2.88838e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21131999 vol min/aver 0.361! load imb.: force 11.2% pme mesh/force 1.086 Step Time 21132000 42264.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56252e+03 2.41900e+04 1.77322e+04 2.22463e+02 3.45433e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63395e+04 -1.97509e+03 -2.59058e+05 6.10116e+02 -1.43922e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49201e+04 -8.90016e+04 7.18497e+05 2.93964e+02 3.60097e+02 Constr. rmsd 2.99301e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21132999 vol min/aver 0.357! load imb.: force 9.5% pme mesh/force 1.114 Step Time 21133000 42266.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40013e+03 2.43192e+04 1.76864e+04 1.81790e+02 3.36916e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62043e+04 -1.61083e+03 -2.59831e+05 6.59785e+02 -1.44621e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50994e+04 -8.95215e+04 7.18547e+05 2.94924e+02 -1.22401e+02 Constr. rmsd 3.07684e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21133999 vol min/aver 0.368! load imb.: force 11.7% pme mesh/force 1.069 Step Time 21134000 42268.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44928e+03 2.45072e+04 1.77650e+04 2.14447e+02 3.48268e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62402e+04 -2.44166e+03 -2.58482e+05 6.37713e+02 -1.43627e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55797e+04 -8.80472e+04 7.18619e+05 2.97495e+02 2.27318e+02 Constr. rmsd 3.06986e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21134999 vol min/aver 0.363! load imb.: force 8.6% pme mesh/force 1.110 Step Time 21135000 42270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48264e+03 2.46906e+04 1.79306e+04 1.67330e+02 3.34735e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59055e+04 -2.37622e+03 -2.58502e+05 6.36973e+02 -1.43717e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55661e+04 -8.81512e+04 7.18556e+05 2.97422e+02 6.12854e+01 Constr. rmsd 3.15653e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21135999 vol min/aver 0.345! load imb.: force 9.4% pme mesh/force 1.108 Step Time 21136000 42272.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36653e+03 2.44811e+04 1.80366e+04 1.72621e+02 3.47487e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64223e+04 -2.56007e+03 -2.58860e+05 6.24101e+02 -1.43842e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52884e+04 -8.85539e+04 7.18589e+05 2.95935e+02 -5.31002e+00 Constr. rmsd 2.92093e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21136999 vol min/aver 0.346! load imb.: force 13.4% pme mesh/force 1.096 Step Time 21137000 42274.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56839e+03 2.39992e+04 1.79244e+04 1.75998e+02 3.44408e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60557e+04 -1.97455e+03 -2.58915e+05 6.32162e+02 -1.44090e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55780e+04 -8.85116e+04 7.18600e+05 2.97486e+02 5.97216e+02 Constr. rmsd 2.98060e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21137999 vol min/aver 0.347! load imb.: force 12.2% pme mesh/force 1.088 Step Time 21138000 42276.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45695e+03 2.45487e+04 1.80271e+04 1.95759e+02 3.40043e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61925e+04 -2.36562e+03 -2.58732e+05 6.45922e+02 -1.43630e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50513e+04 -8.85788e+04 7.18730e+05 2.94666e+02 1.25615e+02 Constr. rmsd 3.00845e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21138999 vol min/aver 0.356! load imb.: force 13.4% pme mesh/force 1.096 Step Time 21139000 42278.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43615e+03 2.43923e+04 1.78432e+04 2.01516e+02 3.50065e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62802e+04 -2.38895e+03 -2.59206e+05 6.65891e+02 -1.44275e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60126e+04 -8.82627e+04 7.18665e+05 2.99812e+02 1.96696e+02 Constr. rmsd 3.12536e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21139999 vol min/aver 0.353! load imb.: force 9.9% pme mesh/force 1.092 Step Time 21140000 42280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45664e+03 2.42428e+04 1.79610e+04 2.20067e+02 3.41649e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60310e+04 -2.07498e+03 -2.59144e+05 6.23266e+02 -1.44267e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52910e+04 -8.89765e+04 7.18978e+05 2.95949e+02 3.05053e+02 Constr. rmsd 3.00197e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21140999 vol min/aver 0.362! load imb.: force 8.5% pme mesh/force 1.126 Step Time 21141000 42282.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51863e+03 2.42460e+04 1.79608e+04 1.60291e+02 3.49448e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60391e+04 -2.84081e+03 -2.58454e+05 6.08797e+02 -1.44267e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55744e+04 -8.86922e+04 7.18984e+05 2.97466e+02 5.07686e+01 Constr. rmsd 3.06610e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21141999 vol min/aver 0.351! load imb.: force 12.3% pme mesh/force 1.102 Step Time 21142000 42284.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36500e+03 2.45234e+04 1.79177e+04 1.89526e+02 3.42960e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61165e+04 -2.39539e+03 -2.58268e+05 6.22945e+02 -1.43498e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55474e+04 -8.79510e+04 7.18899e+05 2.97322e+02 -2.13433e+02 Constr. rmsd 2.98630e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21142999 vol min/aver 0.356! load imb.: force 12.7% pme mesh/force 1.099 Step Time 21143000 42286.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37651e+03 2.39286e+04 1.80092e+04 2.23765e+02 3.49358e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60140e+04 -2.06513e+03 -2.59588e+05 6.12949e+02 -1.44994e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46909e+04 -9.03032e+04 7.18800e+05 2.92737e+02 -3.77539e+01 Constr. rmsd 3.04046e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21143999 vol min/aver 0.357! load imb.: force 10.9% pme mesh/force 1.088 Step Time 21144000 42288.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30340e+03 2.40987e+04 1.80529e+04 1.80472e+02 3.44855e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60555e+04 -2.24230e+03 -2.59120e+05 6.05020e+02 -1.44618e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54018e+04 -8.92161e+04 7.18855e+05 2.96542e+02 2.77173e+01 Constr. rmsd 3.02679e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21144999 vol min/aver 0.367! load imb.: force 13.7% pme mesh/force 1.092 Step Time 21145000 42290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34339e+03 2.45168e+04 1.78285e+04 1.65163e+02 3.58544e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60420e+04 -1.78385e+03 -2.58868e+05 6.39564e+02 -1.43531e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53338e+04 -8.81974e+04 7.18979e+05 2.96178e+02 4.99041e+02 Constr. rmsd 2.94260e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21145999 vol min/aver 0.347! load imb.: force 8.9% pme mesh/force 1.108 Step Time 21146000 42292.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49490e+03 2.45520e+04 1.77485e+04 1.74564e+02 3.47516e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60679e+04 -2.58604e+03 -2.57981e+05 6.60619e+02 -1.43393e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59793e+04 -8.74138e+04 7.18950e+05 2.99633e+02 -2.06024e+02 Constr. rmsd 3.00726e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21146999 vol min/aver 0.321! load imb.: force 11.2% pme mesh/force 1.093 Step Time 21147000 42294.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51689e+03 2.43869e+04 1.78202e+04 2.00453e+02 3.40942e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59016e+04 -2.87513e+03 -2.57779e+05 6.55631e+02 -1.43763e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53750e+04 -8.83882e+04 7.18992e+05 2.96399e+02 -9.29267e+00 Constr. rmsd 3.00200e-06 DD step 21147999 vol min/aver 0.305 load imb.: force 11.5% pme mesh/force 1.096 Step Time 21148000 42296.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41059e+03 2.41195e+04 1.77820e+04 1.98135e+02 3.46446e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59253e+04 -2.21378e+03 -2.59060e+05 6.08699e+02 -1.44765e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48439e+04 -8.99215e+04 7.19076e+05 2.93556e+02 1.41368e+01 Constr. rmsd 3.04785e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21148999 vol min/aver 0.319! load imb.: force 8.2% pme mesh/force 1.104 Step Time 21149000 42298.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43205e+03 2.44291e+04 1.78705e+04 1.90985e+02 3.40483e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58983e+04 -2.25140e+03 -2.59482e+05 6.45834e+02 -1.44861e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48429e+04 -9.00184e+04 7.19212e+05 2.93551e+02 1.27997e+02 Constr. rmsd 2.82500e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21149999 vol min/aver 0.317! load imb.: force 11.3% pme mesh/force 1.079 Step Time 21150000 42300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57201e+03 2.40761e+04 1.76297e+04 2.03954e+02 3.37951e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59341e+04 -1.43065e+03 -2.59881e+05 6.09938e+02 -1.44906e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52202e+04 -8.96861e+04 7.19196e+05 2.95570e+02 5.99330e+02 Constr. rmsd 3.01350e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21150999 vol min/aver 0.325! load imb.: force 7.7% pme mesh/force 1.124 Step Time 21151000 42302.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43237e+03 2.40369e+04 1.77441e+04 2.00922e+02 3.42954e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60454e+04 -2.52557e+03 -2.58750e+05 6.53824e+02 -1.44732e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58652e+04 -8.88669e+04 7.19073e+05 2.99023e+02 -5.46763e+01 Constr. rmsd 3.06072e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21151999 vol min/aver 0.342! load imb.: force 11.2% pme mesh/force 1.067 Step Time 21152000 42304.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51644e+03 2.43111e+04 1.77660e+04 2.33626e+02 3.45719e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61635e+04 -2.55030e+03 -2.59091e+05 6.27857e+02 -1.44565e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51133e+04 -8.94521e+04 7.19247e+05 2.94998e+02 -2.15316e+02 Constr. rmsd 3.00751e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21152999 vol min/aver 0.347! load imb.: force 10.9% pme mesh/force 1.092 Step Time 21153000 42306.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43258e+03 2.45456e+04 1.78391e+04 1.74703e+02 3.39081e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60902e+04 -2.40042e+03 -2.58930e+05 6.52627e+02 -1.44204e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48961e+04 -8.93082e+04 7.19209e+05 2.93836e+02 -1.95237e+02 Constr. rmsd 2.90775e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21153999 vol min/aver 0.340! load imb.: force 9.2% pme mesh/force 1.100 Step Time 21154000 42308.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40037e+03 2.44589e+04 1.77703e+04 1.60368e+02 3.43190e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60725e+04 -1.76513e+03 -2.59643e+05 6.47825e+02 -1.44466e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52795e+04 -8.91863e+04 7.19194e+05 2.95888e+02 1.70828e+02 Constr. rmsd 3.07782e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21154999 vol min/aver 0.338! load imb.: force 12.6% pme mesh/force 1.090 Step Time 21155000 42310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46274e+03 2.43712e+04 1.78678e+04 2.31761e+02 3.42368e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64057e+04 -2.23283e+03 -2.59516e+05 6.43019e+02 -1.44343e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56428e+04 -8.87006e+04 7.19335e+05 2.97832e+02 -5.43231e+01 Constr. rmsd 2.94591e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21155999 vol min/aver 0.337! load imb.: force 10.0% pme mesh/force 1.109 Step Time 21156000 42312.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58864e+03 2.45286e+04 1.77747e+04 1.68913e+02 3.35479e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61995e+04 -2.13917e+03 -2.58652e+05 6.44124e+02 -1.43532e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52845e+04 -8.82473e+04 7.19298e+05 2.95914e+02 1.16589e+02 Constr. rmsd 2.97685e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21156999 vol min/aver 0.345! load imb.: force 10.9% pme mesh/force 1.129 Step Time 21157000 42314.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51428e+03 2.45378e+04 1.77450e+04 1.83237e+02 3.35978e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59855e+04 -2.50372e+03 -2.58572e+05 6.24876e+02 -1.44126e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52370e+04 -8.88887e+04 7.19253e+05 2.95660e+02 -1.87414e+02 Constr. rmsd 2.95000e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21157999 vol min/aver 0.348! load imb.: force 10.6% pme mesh/force 1.106 Step Time 21158000 42316.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26213e+03 2.40688e+04 1.77057e+04 1.77565e+02 3.58896e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63538e+04 -2.26291e+03 -2.59156e+05 6.29026e+02 -1.44633e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49875e+04 -8.96450e+04 7.19252e+05 2.94325e+02 5.98467e+02 Constr. rmsd 3.08772e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21158999 vol min/aver 0.357! load imb.: force 9.6% pme mesh/force 1.118 Step Time 21159000 42318.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62241e+03 2.44904e+04 1.77683e+04 2.13422e+02 3.56054e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61655e+04 -1.80173e+03 -2.59350e+05 6.24785e+02 -1.43707e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51769e+04 -8.85298e+04 7.19394e+05 2.95338e+02 2.64994e+02 Constr. rmsd 3.03882e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21159999 vol min/aver 0.354! load imb.: force 14.9% pme mesh/force 1.116 Step Time 21160000 42320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37371e+03 2.41422e+04 1.79071e+04 1.86931e+02 3.51281e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63578e+04 -2.23110e+03 -2.59058e+05 6.04930e+02 -1.44203e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61201e+04 -8.80831e+04 7.19410e+05 3.00387e+02 1.01336e+02 Constr. rmsd 3.07316e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21160999 vol min/aver 0.361! load imb.: force 9.8% pme mesh/force 1.108 Step Time 21161000 42322.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64194e+03 2.46481e+04 1.79819e+04 1.57776e+02 3.48442e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62463e+04 -2.12523e+03 -2.58854e+05 6.54600e+02 -1.43164e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62433e+04 -8.69209e+04 7.19466e+05 3.01046e+02 -1.61153e+02 Constr. rmsd 2.96206e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21161999 vol min/aver 0.360! load imb.: force 10.7% pme mesh/force 1.181 Step Time 21162000 42324.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46703e+03 2.45798e+04 1.78868e+04 1.66709e+02 3.39851e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61619e+04 -2.21291e+03 -2.59159e+05 6.15975e+02 -1.44095e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44671e+04 -8.96276e+04 7.19637e+05 2.91539e+02 -3.29993e+02 Constr. rmsd 2.81400e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21162999 vol min/aver 0.345! load imb.: force 12.1% pme mesh/force 1.088 Step Time 21163000 42326.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53731e+03 2.44657e+04 1.78884e+04 1.38228e+02 3.39335e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63413e+04 -1.95857e+03 -2.60544e+05 6.48864e+02 -1.45089e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51458e+04 -8.99431e+04 7.19619e+05 2.95172e+02 -1.86505e+02 Constr. rmsd 2.86847e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21163999 vol min/aver 0.337! load imb.: force 11.0% pme mesh/force 1.095 Step Time 21164000 42328.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45575e+03 2.43729e+04 1.78395e+04 1.56520e+02 3.43624e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61614e+04 -2.16239e+03 -2.60049e+05 6.75078e+02 -1.45114e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41592e+04 -9.09544e+04 7.19808e+05 2.89891e+02 -3.50759e+02 Constr. rmsd 2.86801e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21164999 vol min/aver 0.345! load imb.: force 12.7% pme mesh/force 1.112 Step Time 21165000 42330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55890e+03 2.41017e+04 1.76773e+04 1.72144e+02 3.41834e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62516e+04 -2.13483e+03 -2.59955e+05 6.76992e+02 -1.45233e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55442e+04 -8.96885e+04 7.19901e+05 2.97304e+02 -5.18242e+02 Constr. rmsd 3.07858e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21165999 vol min/aver 0.356! load imb.: force 13.4% pme mesh/force 1.066 Step Time 21166000 42332.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39146e+03 2.47165e+04 1.79569e+04 1.55174e+02 3.55419e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60973e+04 -2.32903e+03 -2.58814e+05 6.56376e+02 -1.43615e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57549e+04 -8.78605e+04 7.20035e+05 2.98432e+02 3.39511e+02 Constr. rmsd 3.03585e-06 DD step 21166999 vol min/aver 0.344 load imb.: force 9.0% pme mesh/force 1.093 Step Time 21167000 42334.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50074e+03 2.44107e+04 1.77626e+04 1.91331e+02 3.35485e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60005e+04 -2.35778e+03 -2.58500e+05 6.68145e+02 -1.43969e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54977e+04 -8.84716e+04 7.19940e+05 2.97056e+02 -3.56686e+02 Constr. rmsd 3.19250e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21167999 vol min/aver 0.344! load imb.: force 11.4% pme mesh/force 1.101 Step Time 21168000 42336.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50563e+03 2.40843e+04 1.78042e+04 2.27037e+02 3.41089e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61906e+04 -2.85973e+03 -2.58727e+05 6.35817e+02 -1.44728e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53066e+04 -8.94213e+04 7.19916e+05 2.96033e+02 -9.49309e+01 Constr. rmsd 3.04888e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21168999 vol min/aver 0.340! load imb.: force 11.8% pme mesh/force 1.103 Step Time 21169000 42338.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57007e+03 2.45147e+04 1.78802e+04 1.85318e+02 3.44426e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61498e+04 -1.20307e+03 -2.60747e+05 6.50843e+02 -1.44555e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51751e+04 -8.93797e+04 7.20086e+05 2.95329e+02 4.63050e+02 Constr. rmsd 2.98279e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21169999 vol min/aver 0.344! load imb.: force 9.7% pme mesh/force 1.111 Step Time 21170000 42340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52096e+03 2.45735e+04 1.78488e+04 1.87476e+02 3.44542e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60565e+04 -2.37394e+03 -2.58920e+05 5.92911e+02 -1.44069e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59896e+04 -8.80791e+04 7.20203e+05 2.99688e+02 1.41742e+02 Constr. rmsd 3.04470e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21170999 vol min/aver 0.342! load imb.: force 10.5% pme mesh/force 1.102 Step Time 21171000 42342.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58200e+03 2.42809e+04 1.79928e+04 2.06701e+02 3.42720e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61562e+04 -1.41744e+03 -2.59636e+05 6.27464e+02 -1.43780e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55459e+04 -8.82346e+04 7.20080e+05 2.97313e+02 1.92848e+02 Constr. rmsd 3.00356e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21171999 vol min/aver 0.327! load imb.: force 10.6% pme mesh/force 1.092 Step Time 21172000 42344.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50015e+03 2.45163e+04 1.77984e+04 1.74708e+02 3.45390e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60027e+04 -2.41396e+03 -2.58641e+05 6.59433e+02 -1.43949e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51506e+04 -8.87988e+04 7.20103e+05 2.95198e+02 2.07602e+01 Constr. rmsd 3.01467e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21172999 vol min/aver 0.338! load imb.: force 10.4% pme mesh/force 1.124 Step Time 21173000 42346.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52092e+03 2.48691e+04 1.77887e+04 1.89956e+02 3.39102e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59026e+04 -2.90586e+03 -2.57518e+05 6.40405e+02 -1.43121e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50832e+04 -8.80375e+04 7.20098e+05 2.94837e+02 -4.37328e+02 Constr. rmsd 2.97069e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21173999 vol min/aver 0.351! load imb.: force 8.9% pme mesh/force 1.106 Step Time 21174000 42348.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40630e+03 2.44696e+04 1.76686e+04 1.78887e+02 3.41291e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60236e+04 -2.70232e+03 -2.58578e+05 6.70877e+02 -1.44449e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47347e+04 -8.97144e+04 7.20155e+05 2.92972e+02 -3.15473e+02 Constr. rmsd 2.98595e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21174999 vol min/aver 0.342! load imb.: force 10.4% pme mesh/force 1.116 Step Time 21175000 42350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39465e+03 2.38940e+04 1.78562e+04 1.85062e+02 3.48036e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59470e+04 -1.51205e+03 -2.60219e+05 6.08670e+02 -1.45365e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.38872e+04 -9.14775e+04 7.20274e+05 2.88435e+02 -3.62850e+01 Constr. rmsd 2.92053e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21175999 vol min/aver 0.354! load imb.: force 11.1% pme mesh/force 1.119 Step Time 21176000 42352.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53879e+03 2.44627e+04 1.77876e+04 1.92205e+02 3.36130e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57832e+04 -2.04957e+03 -2.59280e+05 5.96724e+02 -1.44607e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50979e+04 -8.95087e+04 7.20308e+05 2.94916e+02 -1.40839e+02 Constr. rmsd 3.08373e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21176999 vol min/aver 0.359! load imb.: force 11.5% pme mesh/force 1.051 Step Time 21177000 42354.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45910e+03 2.41969e+04 1.78523e+04 1.73648e+02 3.36021e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59261e+04 -1.56110e+03 -2.59997e+05 6.31353e+02 -1.44958e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47604e+04 -9.01978e+04 7.20308e+05 2.93109e+02 7.62097e+01 Constr. rmsd 3.14542e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21177999 vol min/aver 0.370! load imb.: force 12.2% pme mesh/force 1.073 Step Time 21178000 42356.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53513e+03 2.40962e+04 1.79024e+04 1.57344e+02 3.52474e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60835e+04 -2.68135e+03 -2.59489e+05 6.26639e+02 -1.45245e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46074e+04 -9.06375e+04 7.20456e+05 2.92290e+02 1.31751e+02 Constr. rmsd 2.96404e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21178999 vol min/aver 0.358! load imb.: force 8.7% pme mesh/force 1.104 Step Time 21179000 42358.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52388e+03 2.43938e+04 1.78803e+04 1.85230e+02 3.42216e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58539e+04 -1.62746e+03 -2.59811e+05 5.98314e+02 -1.44581e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53030e+04 -8.92779e+04 7.20426e+05 2.96013e+02 3.14163e+02 Constr. rmsd 2.94764e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21179999 vol min/aver 0.335! load imb.: force 12.1% pme mesh/force 1.072 Step Time 21180000 42360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46263e+03 2.42204e+04 1.78728e+04 1.80225e+02 3.45344e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63731e+04 -2.22282e+03 -2.59427e+05 6.13187e+02 -1.44474e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52958e+04 -8.91779e+04 7.20365e+05 2.95975e+02 5.16343e+02 Constr. rmsd 3.20958e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21180999 vol min/aver 0.343! load imb.: force 12.8% pme mesh/force 1.085 Step Time 21181000 42362.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30176e+03 2.42881e+04 1.76811e+04 1.67678e+02 3.49427e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62784e+04 -2.12990e+03 -2.59608e+05 6.00611e+02 -1.44926e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49253e+04 -9.00006e+04 7.20489e+05 2.93992e+02 -2.32273e+01 Constr. rmsd 3.06396e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21181999 vol min/aver 0.356! load imb.: force 12.2% pme mesh/force 1.065 Step Time 21182000 42364.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57019e+03 2.42505e+04 1.78401e+04 1.76938e+02 3.31242e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59191e+04 -2.28447e+03 -2.59998e+05 5.95631e+02 -1.45618e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46606e+04 -9.09571e+04 7.20528e+05 2.92575e+02 -3.53792e+02 Constr. rmsd 2.96155e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21182999 vol min/aver 0.373! load imb.: force 8.3% pme mesh/force 1.079 Step Time 21183000 42366.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51282e+03 2.42589e+04 1.79039e+04 1.56461e+02 3.38445e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60939e+04 -2.20734e+03 -2.59299e+05 5.97417e+02 -1.44598e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57403e+04 -8.88579e+04 7.20571e+05 2.98354e+02 -4.66468e+02 Constr. rmsd 3.01723e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21183999 vol min/aver 0.373! load imb.: force 9.6% pme mesh/force 1.051 Step Time 21184000 42368.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33571e+03 2.41671e+04 1.77836e+04 2.19085e+02 3.51056e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61972e+04 -2.20139e+03 -2.58731e+05 6.29381e+02 -1.44090e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56213e+04 -8.84688e+04 7.20565e+05 2.97717e+02 5.08566e+02 Constr. rmsd 2.97169e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21184999 vol min/aver 0.344! load imb.: force 11.4% pme mesh/force 1.053 Step Time 21185000 42370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36692e+03 2.42746e+04 1.77579e+04 1.93785e+02 3.44085e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59370e+04 -2.03227e+03 -2.59206e+05 6.55411e+02 -1.44612e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52607e+04 -8.93514e+04 7.20586e+05 2.95787e+02 4.04845e+02 Constr. rmsd 2.99050e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21185999 vol min/aver 0.348! load imb.: force 9.6% pme mesh/force 1.119 Step Time 21186000 42372.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34415e+03 2.43191e+04 1.78195e+04 1.97817e+02 3.49805e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61331e+04 -2.31602e+03 -2.59215e+05 6.20172e+02 -1.44599e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50569e+04 -8.95421e+04 7.20625e+05 2.94696e+02 -1.07201e+02 Constr. rmsd 2.92697e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21186999 vol min/aver 0.353! load imb.: force 14.8% pme mesh/force 1.096 Step Time 21187000 42374.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42279e+03 2.43299e+04 1.78497e+04 1.92191e+02 3.56566e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60360e+04 -1.75409e+03 -2.60266e+05 6.13582e+02 -1.45010e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48156e+04 -9.01949e+04 7.20674e+05 2.93405e+02 2.92003e+02 Constr. rmsd 2.85968e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21187999 vol min/aver 0.353! load imb.: force 9.2% pme mesh/force 1.101 Step Time 21188000 42376.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38389e+03 2.42457e+04 1.78386e+04 2.00063e+02 3.40843e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60179e+04 -2.29479e+03 -2.59194e+05 6.40742e+02 -1.44754e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53293e+04 -8.94245e+04 7.20742e+05 2.96154e+02 -1.03577e+02 Constr. rmsd 2.99544e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21188999 vol min/aver 0.341! load imb.: force 9.8% pme mesh/force 1.118 Step Time 21189000 42378.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65042e+03 2.45898e+04 1.79417e+04 1.82952e+02 3.40890e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61476e+04 -2.10809e+03 -2.58664e+05 6.30709e+02 -1.43220e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46890e+04 -8.85311e+04 7.20720e+05 2.92727e+02 -4.47984e+01 Constr. rmsd 2.98822e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21189999 vol min/aver 0.364! load imb.: force 10.4% pme mesh/force 1.079 Step Time 21190000 42380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56789e+03 2.40223e+04 1.77298e+04 1.97872e+02 3.44587e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58671e+04 -1.68425e+03 -2.59084e+05 6.44653e+02 -1.44293e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47255e+04 -8.95676e+04 7.20674e+05 2.92922e+02 4.13264e+02 Constr. rmsd 3.02258e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21190999 vol min/aver 0.350! load imb.: force 11.8% pme mesh/force 1.117 Step Time 21191000 42382.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46767e+03 2.43603e+04 1.78318e+04 2.13304e+02 3.46716e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62923e+04 -2.32511e+03 -2.58846e+05 6.27069e+02 -1.43912e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46807e+04 -8.92310e+04 7.20691e+05 2.92682e+02 -1.43866e+02 Constr. rmsd 2.93772e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21191999 vol min/aver 0.360! load imb.: force 10.4% pme mesh/force 1.083 Step Time 21192000 42384.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53240e+03 2.44305e+04 1.76620e+04 2.06195e+02 3.40167e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61039e+04 -2.60514e+03 -2.58374e+05 6.11460e+02 -1.44031e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50567e+04 -8.89745e+04 7.20840e+05 2.94695e+02 -1.56906e+02 Constr. rmsd 2.96298e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21192999 vol min/aver 0.357! load imb.: force 10.1% pme mesh/force 1.074 Step Time 21193000 42386.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51134e+03 2.43622e+04 1.80212e+04 1.90796e+02 3.58524e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61282e+04 -2.09047e+03 -2.58992e+05 6.37068e+02 -1.43647e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50295e+04 -8.86171e+04 7.20838e+05 2.94549e+02 -1.40605e+02 Constr. rmsd 2.94743e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21193999 vol min/aver 0.350! load imb.: force 12.7% pme mesh/force 1.072 Step Time 21194000 42388.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52909e+03 2.45096e+04 1.77738e+04 1.93510e+02 3.52105e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62211e+04 -2.03829e+03 -2.59271e+05 6.10438e+02 -1.43950e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56680e+04 -8.82824e+04 7.20805e+05 2.97967e+02 -3.03983e+01 Constr. rmsd 3.01810e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21194999 vol min/aver 0.362! load imb.: force 11.6% pme mesh/force 1.106 Step Time 21195000 42390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50928e+03 2.44149e+04 1.79786e+04 1.71400e+02 3.46593e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59500e+04 -2.51943e+03 -2.58140e+05 6.31934e+02 -1.43538e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58543e+04 -8.76833e+04 7.20802e+05 2.98964e+02 -5.04887e+02 Constr. rmsd 2.89504e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21195999 vol min/aver 0.373! load imb.: force 10.9% pme mesh/force 1.063 Step Time 21196000 42392.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56205e+03 2.44519e+04 1.78327e+04 2.02252e+02 3.49982e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62488e+04 -2.22228e+03 -2.58132e+05 6.44542e+02 -1.42912e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62179e+04 -8.66946e+04 7.20875e+05 3.00910e+02 3.10196e+02 Constr. rmsd 2.92431e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21196999 vol min/aver 0.376! load imb.: force 10.2% pme mesh/force 1.062 Step Time 21197000 42394.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52937e+03 2.43895e+04 1.78051e+04 1.82407e+02 3.51024e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59994e+04 -2.50186e+03 -2.57919e+05 6.63272e+02 -1.43342e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60864e+04 -8.72551e+04 7.20839e+05 3.00207e+02 -1.37846e+02 Constr. rmsd 2.92877e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21197999 vol min/aver 0.377! load imb.: force 11.9% pme mesh/force 1.091 Step Time 21198000 42396.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50615e+03 2.45236e+04 1.80077e+04 1.97115e+02 3.42980e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57586e+04 -2.58964e+03 -2.58056e+05 6.45096e+02 -1.43578e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56305e+04 -8.79472e+04 7.20809e+05 2.97766e+02 -8.15153e+01 Constr. rmsd 3.07965e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21198999 vol min/aver 0.358! load imb.: force 9.6% pme mesh/force 1.112 Step Time 21199000 42398.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.77636e+03 2.41813e+04 1.78519e+04 2.05278e+02 3.35905e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59580e+04 -2.04452e+03 -2.58236e+05 6.32132e+02 -1.43316e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60685e+04 -8.72479e+04 7.20918e+05 3.00111e+02 -3.02515e+02 Constr. rmsd 3.13859e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21199999 vol min/aver 0.337! load imb.: force 11.9% pme mesh/force 1.082 Step Time 21200000 42400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60297e+03 2.44545e+04 1.79542e+04 1.62959e+02 3.59891e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60466e+04 -1.70016e+03 -2.58971e+05 6.72671e+02 -1.43178e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59031e+04 -8.72751e+04 7.21014e+05 2.99225e+02 -1.67362e+01 Constr. rmsd 2.96557e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21200999 vol min/aver 0.349! load imb.: force 12.0% pme mesh/force 1.100 Step Time 21201000 42402.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50955e+03 2.47026e+04 1.79661e+04 1.71634e+02 3.45955e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60002e+04 -2.84705e+03 -2.57680e+05 6.24464e+02 -1.43093e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51205e+04 -8.79727e+04 7.21105e+05 2.95036e+02 -1.21373e+02 Constr. rmsd 3.00815e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21201999 vol min/aver 0.348! load imb.: force 9.1% pme mesh/force 1.096 Step Time 21202000 42404.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46413e+03 2.42739e+04 1.80169e+04 1.97905e+02 3.48953e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59520e+04 -2.60056e+03 -2.57712e+05 6.64816e+02 -1.43253e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60139e+04 -8.72390e+04 7.20939e+05 2.99819e+02 -2.56055e+02 Constr. rmsd 3.14370e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21202999 vol min/aver 0.369! load imb.: force 10.4% pme mesh/force 1.108 Step Time 21203000 42406.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39879e+03 2.43334e+04 1.80420e+04 1.85474e+02 3.38688e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59031e+04 -2.08384e+03 -2.58820e+05 6.55185e+02 -1.43999e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56831e+04 -8.83155e+04 7.21073e+05 2.98048e+02 1.06265e+02 Constr. rmsd 3.02069e-06 DD step 21203999 vol min/aver 0.357 load imb.: force 12.1% pme mesh/force 1.095 Step Time 21204000 42408.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52233e+03 2.44438e+04 1.79488e+04 2.08835e+02 3.46223e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58036e+04 -2.22307e+03 -2.58730e+05 6.63046e+02 -1.43901e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54538e+04 -8.84470e+04 7.21217e+05 2.96821e+02 1.90754e+02 Constr. rmsd 3.01215e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21204999 vol min/aver 0.371! load imb.: force 11.5% pme mesh/force 1.054 Step Time 21205000 42410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55207e+03 2.43270e+04 1.79481e+04 1.72170e+02 3.51213e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60843e+04 -2.32928e+03 -2.58355e+05 6.29156e+02 -1.43459e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60049e+04 -8.74543e+04 7.21264e+05 2.99770e+02 5.08220e+01 Constr. rmsd 3.12882e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21205999 vol min/aver 0.360! load imb.: force 11.8% pme mesh/force 1.081 Step Time 21206000 42412.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40221e+03 2.43320e+04 1.80365e+04 1.36913e+02 3.54318e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61727e+04 -2.11852e+03 -2.59025e+05 6.41577e+02 -1.43878e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54868e+04 -8.83916e+04 7.21342e+05 2.96997e+02 3.28840e+02 Constr. rmsd 2.95714e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21206999 vol min/aver 0.341! load imb.: force 11.1% pme mesh/force 1.072 Step Time 21207000 42414.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47138e+03 2.47301e+04 1.79320e+04 2.05592e+02 3.51290e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60410e+04 -1.96039e+03 -2.59115e+05 6.30677e+02 -1.43551e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51647e+04 -8.83866e+04 7.21459e+05 2.95273e+02 1.86957e+02 Constr. rmsd 2.95390e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21207999 vol min/aver 0.348! load imb.: force 9.4% pme mesh/force 1.075 Step Time 21208000 42416.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48425e+03 2.43831e+04 1.78261e+04 1.48904e+02 3.42729e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60538e+04 -1.91601e+03 -2.59610e+05 6.29870e+02 -1.44572e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60521e+04 -8.85202e+04 7.21498e+05 3.00023e+02 9.89991e+01 Constr. rmsd 3.09275e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21208999 vol min/aver 0.319! load imb.: force 14.9% pme mesh/force 1.046 Step Time 21209000 42418.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42326e+03 2.45051e+04 1.79720e+04 1.58544e+02 3.50424e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61822e+04 -2.25375e+03 -2.59094e+05 5.99318e+02 -1.44003e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50726e+04 -8.89301e+04 7.21637e+05 2.94780e+02 1.77306e+02 Constr. rmsd 3.08067e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21209999 vol min/aver 0.328! load imb.: force 9.3% pme mesh/force 1.100 Step Time 21210000 42420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58879e+03 2.43730e+04 1.77999e+04 1.71977e+02 3.38232e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60971e+04 -3.07750e+03 -2.58478e+05 6.48529e+02 -1.44493e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57217e+04 -8.87717e+04 7.21668e+05 2.98255e+02 -1.30223e+02 Constr. rmsd 2.97264e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21210999 vol min/aver 0.346! load imb.: force 11.3% pme mesh/force 1.080 Step Time 21211000 42422.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41963e+03 2.42733e+04 1.77557e+04 1.80995e+02 3.37622e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58731e+04 -2.18029e+03 -2.59504e+05 6.26953e+02 -1.45178e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53530e+04 -8.98251e+04 7.21681e+05 2.96281e+02 -2.13693e+02 Constr. rmsd 3.15248e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21211999 vol min/aver 0.338! load imb.: force 12.0% pme mesh/force 1.069 Step Time 21212000 42424.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50952e+03 2.45359e+04 1.78446e+04 1.74493e+02 3.49617e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60608e+04 -2.23088e+03 -2.59424e+05 6.15479e+02 -1.44418e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54707e+04 -8.89469e+04 7.21645e+05 2.96911e+02 -2.74672e+02 Constr. rmsd 3.15458e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21212999 vol min/aver 0.331! load imb.: force 9.6% pme mesh/force 1.113 Step Time 21213000 42426.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35864e+03 2.40264e+04 1.78197e+04 1.61905e+02 3.53194e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61751e+04 -2.71655e+03 -2.59200e+05 6.33513e+02 -1.45210e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47283e+04 -9.04813e+04 7.21716e+05 2.92937e+02 4.56291e+02 Constr. rmsd 2.88630e-06 DD step 21213999 vol min/aver 0.334 load imb.: force 11.1% pme mesh/force 1.108 Step Time 21214000 42428.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53603e+03 2.43851e+04 1.77507e+04 1.87443e+02 3.56961e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61436e+04 -1.67520e+03 -2.59763e+05 6.25863e+02 -1.44240e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49005e+04 -8.93395e+04 7.21644e+05 2.93859e+02 8.64853e+02 Constr. rmsd 2.98022e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21214999 vol min/aver 0.358! load imb.: force 8.8% pme mesh/force 1.096 Step Time 21215000 42430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38769e+03 2.41983e+04 1.77170e+04 2.09338e+02 3.49575e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62703e+04 -3.10972e+03 -2.58583e+05 6.15691e+02 -1.44798e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51712e+04 -8.96271e+04 7.21688e+05 2.95308e+02 3.50803e+00 Constr. rmsd 2.91357e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21215999 vol min/aver 0.365! load imb.: force 7.9% pme mesh/force 1.107 Step Time 21216000 42432.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46993e+03 2.41680e+04 1.78384e+04 1.79404e+02 3.51124e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59823e+04 -2.29680e+03 -2.59108e+05 5.86634e+02 -1.44669e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46373e+04 -9.00316e+04 7.21776e+05 2.92450e+02 4.55661e+02 Constr. rmsd 2.90529e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21216999 vol min/aver 0.340! load imb.: force 13.1% pme mesh/force 1.069 Step Time 21217000 42434.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46391e+03 2.44401e+04 1.77502e+04 2.17786e+02 3.36251e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58885e+04 -2.18821e+03 -2.59410e+05 6.06971e+02 -1.44868e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51592e+04 -8.97089e+04 7.21798e+05 2.95244e+02 -2.72095e+02 Constr. rmsd 3.04424e-06 DD step 21217999 vol min/aver 0.365 load imb.: force 10.6% pme mesh/force 1.093 Step Time 21218000 42436.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70297e+03 2.46725e+04 1.79805e+04 1.71923e+02 3.48631e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58824e+04 -2.34164e+03 -2.58600e+05 6.79567e+02 -1.43365e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52646e+04 -8.81005e+04 7.21691e+05 2.95808e+02 -4.70510e+02 Constr. rmsd 3.03237e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21218999 vol min/aver 0.333! load imb.: force 9.7% pme mesh/force 1.125 Step Time 21219000 42438.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63259e+03 2.44384e+04 1.78763e+04 1.67541e+02 3.41801e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56801e+04 -2.24022e+03 -2.59173e+05 6.50240e+02 -1.44550e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51387e+04 -8.94110e+04 7.21777e+05 2.95134e+02 -1.30659e+02 Constr. rmsd 2.97792e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21219999 vol min/aver 0.346! load imb.: force 8.4% pme mesh/force 1.101 Step Time 21220000 42440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38612e+03 2.43507e+04 1.78921e+04 2.12328e+02 3.47220e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58484e+04 -2.30843e+03 -2.59656e+05 6.22529e+02 -1.45180e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52063e+04 -8.99733e+04 7.21900e+05 2.95496e+02 -3.49833e+02 Constr. rmsd 2.90749e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21220999 vol min/aver 0.343! load imb.: force 10.0% pme mesh/force 1.107 Step Time 21221000 42442.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50968e+03 2.45688e+04 1.77402e+04 2.03982e+02 3.45075e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60999e+04 -2.45952e+03 -2.59135e+05 6.02659e+02 -1.44419e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57006e+04 -8.87184e+04 7.21907e+05 2.98142e+02 -5.17579e+02 Constr. rmsd 3.05298e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21221999 vol min/aver 0.360! load imb.: force 10.0% pme mesh/force 1.071 Step Time 21222000 42444.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52620e+03 2.42924e+04 1.79958e+04 1.75228e+02 3.51065e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59450e+04 -1.88197e+03 -2.59350e+05 6.12418e+02 -1.44174e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56333e+04 -8.85405e+04 7.21876e+05 2.97781e+02 -1.59556e+02 Constr. rmsd 3.12881e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21222999 vol min/aver 0.341! load imb.: force 10.2% pme mesh/force 1.132 Step Time 21223000 42446.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49895e+03 2.42921e+04 1.78870e+04 1.91012e+02 3.51224e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57240e+04 -1.70114e+03 -2.58724e+05 5.98244e+02 -1.43722e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55123e+04 -8.82093e+04 7.21889e+05 2.97134e+02 4.93133e+01 Constr. rmsd 3.08807e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21223999 vol min/aver 0.360! load imb.: force 10.1% pme mesh/force 1.126 Step Time 21224000 42448.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51950e+03 2.43944e+04 1.79478e+04 1.56860e+02 3.42865e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56743e+04 -1.93126e+03 -2.59461e+05 6.53440e+02 -1.44617e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57072e+04 -8.89101e+04 7.21953e+05 2.98177e+02 -3.03534e+02 Constr. rmsd 3.07371e-06 DD step 21224999 vol min/aver 0.340 load imb.: force 12.8% pme mesh/force 1.063 Step Time 21225000 42450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47160e+03 2.41003e+04 1.79271e+04 1.93975e+02 3.53535e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58096e+04 -2.07503e+03 -2.59062e+05 6.01938e+02 -1.44497e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53852e+04 -8.91122e+04 7.22034e+05 2.96454e+02 -2.16162e+02 Constr. rmsd 3.08473e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21225999 vol min/aver 0.362! load imb.: force 8.8% pme mesh/force 1.081 Step Time 21226000 42452.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48206e+03 2.43172e+04 1.80098e+04 1.76362e+02 3.41424e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58106e+04 -2.19970e+03 -2.59022e+05 6.35222e+02 -1.44376e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60272e+04 -8.83489e+04 7.22074e+05 2.99890e+02 2.96763e+02 Constr. rmsd 3.04793e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21226999 vol min/aver 0.355! load imb.: force 15.2% pme mesh/force 1.073 Step Time 21227000 42454.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49513e+03 2.46017e+04 1.78554e+04 2.25775e+02 3.41009e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59363e+04 -2.76365e+03 -2.58883e+05 6.23634e+02 -1.44499e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59129e+04 -8.85860e+04 7.22285e+05 2.99278e+02 -5.46123e+01 Constr. rmsd 2.86409e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21227999 vol min/aver 0.373! load imb.: force 10.6% pme mesh/force 1.087 Step Time 21228000 42456.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43630e+03 2.44711e+04 1.79668e+04 1.96939e+02 3.53456e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57353e+04 -2.54736e+03 -2.58347e+05 6.01104e+02 -1.43952e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57975e+04 -8.81546e+04 7.22343e+05 2.98660e+02 2.88887e+02 Constr. rmsd 3.09602e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21228999 vol min/aver 0.366! load imb.: force 8.4% pme mesh/force 1.068 Step Time 21229000 42458.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42817e+03 2.45423e+04 1.79265e+04 1.58014e+02 3.55506e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59308e+04 -2.73052e+03 -2.58284e+05 6.50156e+02 -1.43824e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56701e+04 -8.81535e+04 7.22337e+05 2.97978e+02 4.53650e+01 Constr. rmsd 3.08950e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21229999 vol min/aver 0.343! load imb.: force 11.4% pme mesh/force 1.081 Step Time 21230000 42460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51011e+03 2.45010e+04 1.79470e+04 1.90359e+02 3.52310e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59703e+04 -2.07707e+03 -2.59178e+05 6.35348e+02 -1.43978e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54340e+04 -8.85437e+04 7.22345e+05 2.96715e+02 5.15222e+02 Constr. rmsd 2.94139e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21230999 vol min/aver 0.362! load imb.: force 9.2% pme mesh/force 1.112 Step Time 21231000 42462.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54475e+03 2.42977e+04 1.78721e+04 1.59429e+02 3.42485e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60773e+04 -3.01851e+03 -2.57873e+05 5.95855e+02 -1.43920e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53187e+04 -8.86009e+04 7.22388e+05 2.96097e+02 -5.57408e+02 Constr. rmsd 2.97553e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21231999 vol min/aver 0.344! load imb.: force 12.1% pme mesh/force 1.112 Step Time 21232000 42464.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40239e+03 2.44435e+04 1.77853e+04 2.15889e+02 3.43357e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60750e+04 -2.99972e+03 -2.58457e+05 6.81570e+02 -1.44419e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58475e+04 -8.85719e+04 7.22276e+05 2.98928e+02 -3.56283e+02 Constr. rmsd 3.05901e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21232999 vol min/aver 0.352! load imb.: force 12.2% pme mesh/force 1.087 Step Time 21233000 42466.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59778e+03 2.44105e+04 1.81396e+04 2.08051e+02 3.44273e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59697e+04 -2.30675e+03 -2.58563e+05 6.79122e+02 -1.43423e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60705e+04 -8.73521e+04 7.22408e+05 3.00121e+02 -2.06625e+02 Constr. rmsd 3.19646e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21233999 vol min/aver 0.366! load imb.: force 11.9% pme mesh/force 1.128 Step Time 21234000 42468.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38038e+03 2.40043e+04 1.78370e+04 1.64761e+02 3.50617e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63583e+04 -2.34808e+03 -2.59477e+05 6.27655e+02 -1.44946e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59300e+04 -8.90161e+04 7.22419e+05 2.99369e+02 1.86506e+02 Constr. rmsd 3.08506e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21234999 vol min/aver 0.350! load imb.: force 9.0% pme mesh/force 1.121 Step Time 21235000 42470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41797e+03 2.41752e+04 1.79492e+04 1.77168e+02 3.47247e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60891e+04 -2.44051e+03 -2.58817e+05 6.27016e+02 -1.44349e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52736e+04 -8.90755e+04 7.22395e+05 2.95856e+02 -2.71037e+02 Constr. rmsd 3.05902e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21235999 vol min/aver 0.341! load imb.: force 9.6% pme mesh/force 1.105 Step Time 21236000 42472.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41198e+03 2.44344e+04 1.79254e+04 1.84049e+02 3.45818e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59253e+04 -1.77584e+03 -2.59594e+05 6.46615e+02 -1.44383e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61639e+04 -8.82195e+04 7.22553e+05 3.00622e+02 3.71830e+02 Constr. rmsd 3.11634e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21236999 vol min/aver 0.349! load imb.: force 10.0% pme mesh/force 1.067 Step Time 21237000 42474.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60889e+03 2.44784e+04 1.79089e+04 1.69894e+02 3.50988e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58153e+04 -1.31632e+03 -2.59819e+05 6.29044e+02 -1.44015e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63375e+04 -8.76776e+04 7.22552e+05 3.01551e+02 1.14701e+02 Constr. rmsd 2.92004e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21237999 vol min/aver 0.350! load imb.: force 11.7% pme mesh/force 1.109 Step Time 21238000 42476.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60282e+03 2.43530e+04 1.78577e+04 1.69595e+02 3.48645e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57953e+04 -2.23361e+03 -2.58332e+05 6.17667e+02 -1.43684e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52887e+04 -8.83948e+04 7.22564e+05 2.95937e+02 9.49657e+01 Constr. rmsd 3.02213e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21238999 vol min/aver 0.347! load imb.: force 9.1% pme mesh/force 1.106 Step Time 21239000 42478.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41622e+03 2.43045e+04 1.79074e+04 1.83623e+02 3.38074e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58387e+04 -1.29163e+03 -2.59832e+05 6.62374e+02 -1.44430e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56840e+04 -8.87459e+04 7.22509e+05 2.98053e+02 -7.63315e+01 Constr. rmsd 3.17631e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21239999 vol min/aver 0.351! load imb.: force 12.9% pme mesh/force 1.058 Step Time 21240000 42480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62971e+03 2.45488e+04 1.77968e+04 1.68844e+02 3.47788e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57307e+04 -2.72229e+03 -2.57470e+05 6.27101e+02 -1.43213e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48780e+04 -8.83349e+04 7.22634e+05 2.93739e+02 3.78403e+02 Constr. rmsd 2.97954e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21240999 vol min/aver 0.362! load imb.: force 13.5% pme mesh/force 1.094 Step Time 21241000 42482.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32548e+03 2.43953e+04 1.81539e+04 2.00074e+02 3.47374e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56988e+04 -2.61579e+03 -2.58205e+05 6.05727e+02 -1.43967e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51221e+04 -8.88452e+04 7.22705e+05 2.95045e+02 -4.39630e+01 Constr. rmsd 3.01249e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21241999 vol min/aver 0.348! load imb.: force 10.9% pme mesh/force 1.057 Step Time 21242000 42484.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46634e+03 2.42330e+04 1.78256e+04 1.74124e+02 3.51629e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55944e+04 -2.32465e+03 -2.59129e+05 6.43688e+02 -1.45000e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55358e+04 -8.94646e+04 7.22719e+05 2.97260e+02 -1.71916e+02 Constr. rmsd 3.23898e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21242999 vol min/aver 0.377! load imb.: force 11.6% pme mesh/force 1.079 Step Time 21243000 42486.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41752e+03 2.45548e+04 1.80108e+04 1.70629e+02 3.50968e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57476e+04 -2.03446e+03 -2.59323e+05 5.96883e+02 -1.44349e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56463e+04 -8.87031e+04 7.22777e+05 2.97851e+02 4.02450e+02 Constr. rmsd 3.04618e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21243999 vol min/aver 0.367! load imb.: force 9.7% pme mesh/force 1.093 Step Time 21244000 42488.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39601e+03 2.42167e+04 1.79143e+04 2.16847e+02 3.31196e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57815e+04 -2.52390e+03 -2.58377e+05 6.20669e+02 -1.44443e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57731e+04 -8.86702e+04 7.22712e+05 2.98530e+02 4.10867e+01 Constr. rmsd 2.91733e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21244999 vol min/aver 0.359! load imb.: force 11.7% pme mesh/force 1.026 Step Time 21245000 42490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48775e+03 2.47035e+04 1.78698e+04 1.87956e+02 3.36814e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59840e+04 -2.63341e+03 -2.58382e+05 5.62526e+02 -1.43851e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51084e+04 -8.87429e+04 7.22852e+05 2.94972e+02 -4.54350e+02 Constr. rmsd 2.91341e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21245999 vol min/aver 0.353! load imb.: force 8.4% pme mesh/force 1.099 Step Time 21246000 42492.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70386e+03 2.39531e+04 1.77402e+04 1.56189e+02 3.51053e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60460e+04 -2.68983e+03 -2.58788e+05 5.84647e+02 -1.44784e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54249e+04 -8.93588e+04 7.22882e+05 2.96666e+02 2.11745e+02 Constr. rmsd 2.89785e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21246999 vol min/aver 0.371! load imb.: force 11.3% pme mesh/force 1.041 Step Time 21247000 42494.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50569e+03 2.42208e+04 1.79343e+04 2.07360e+02 3.35101e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55738e+04 -2.15559e+03 -2.59409e+05 5.83819e+02 -1.45187e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55367e+04 -8.96507e+04 7.23096e+05 2.97264e+02 -6.11969e+00 Constr. rmsd 3.02010e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21247999 vol min/aver 0.353! load imb.: force 9.6% pme mesh/force 1.098 Step Time 21248000 42496.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57931e+03 2.40549e+04 1.79611e+04 1.67952e+02 3.45234e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59539e+04 -2.13329e+03 -2.59169e+05 6.18531e+02 -1.44515e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46908e+04 -8.98237e+04 7.23184e+05 2.92737e+02 3.12314e+02 Constr. rmsd 2.78008e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21248999 vol min/aver 0.353! load imb.: force 13.1% pme mesh/force 1.109 Step Time 21249000 42498.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58839e+03 2.40533e+04 1.78771e+04 1.47359e+02 3.51164e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61057e+04 -2.15433e+03 -2.59755e+05 6.41472e+02 -1.44984e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44666e+04 -9.05176e+04 7.23159e+05 2.91537e+02 1.77400e+02 Constr. rmsd 2.92839e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21249999 vol min/aver 0.358! load imb.: force 12.5% pme mesh/force 1.091 Step Time 21250000 42500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67158e+03 2.43045e+04 1.77941e+04 1.98285e+02 3.38779e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61268e+04 -1.85663e+03 -2.59711e+05 6.39157e+02 -1.44445e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49769e+04 -8.94682e+04 7.23160e+05 2.94268e+02 2.50661e+02 Constr. rmsd 2.98653e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21250999 vol min/aver 0.360! load imb.: force 9.7% pme mesh/force 1.062 Step Time 21251000 42502.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41870e+03 2.44062e+04 1.78468e+04 1.62710e+02 3.51139e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60783e+04 -2.14607e+03 -2.59613e+05 5.91049e+02 -1.44744e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45912e+04 -9.01527e+04 7.23136e+05 2.92204e+02 -1.77657e+02 Constr. rmsd 3.15023e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21251999 vol min/aver 0.366! load imb.: force 9.1% pme mesh/force 1.074 Step Time 21252000 42504.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44296e+03 2.46456e+04 1.80204e+04 1.50442e+02 3.41180e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61085e+04 -2.12994e+03 -2.59366e+05 5.93880e+02 -1.44122e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58276e+04 -8.82947e+04 7.23186e+05 2.98822e+02 2.32224e+02 Constr. rmsd 3.10681e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21252999 vol min/aver 0.389! load imb.: force 11.6% pme mesh/force 1.090 Step Time 21253000 42506.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60637e+03 2.43696e+04 1.80559e+04 1.98625e+02 3.39677e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61421e+04 -1.87671e+03 -2.59738e+05 6.13262e+02 -1.44232e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53037e+04 -8.89285e+04 7.23196e+05 2.96017e+02 -2.42794e+02 Constr. rmsd 3.02165e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21253999 vol min/aver 0.350! load imb.: force 14.1% pme mesh/force 1.084 Step Time 21254000 42508.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43142e+03 2.45847e+04 1.78307e+04 1.98044e+02 3.44813e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62592e+04 -2.58928e+03 -2.59047e+05 6.42037e+02 -1.44242e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52746e+04 -8.89679e+04 7.23214e+05 2.95861e+02 2.61498e+01 Constr. rmsd 3.09373e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21254999 vol min/aver 0.365! load imb.: force 8.4% pme mesh/force 1.063 Step Time 21255000 42510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51343e+03 2.42423e+04 1.81720e+04 1.98953e+02 3.54346e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61457e+04 -2.63698e+03 -2.58954e+05 6.22686e+02 -1.44153e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52362e+04 -8.89164e+04 7.23221e+05 2.95656e+02 4.82488e+00 Constr. rmsd 3.03479e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21255999 vol min/aver 0.367! load imb.: force 10.3% pme mesh/force 1.087 Step Time 21256000 42512.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49011e+03 2.38716e+04 1.77337e+04 1.53233e+02 3.50899e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63597e+04 -1.80820e+03 -2.59703e+05 6.32236e+02 -1.44762e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50510e+04 -8.97111e+04 7.23366e+05 2.94665e+02 5.84457e+02 Constr. rmsd 2.94464e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21256999 vol min/aver 0.359! load imb.: force 11.8% pme mesh/force 1.097 Step Time 21257000 42514.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44056e+03 2.43430e+04 1.78483e+04 1.64403e+02 3.40937e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60379e+04 -2.21584e+03 -2.59663e+05 6.62636e+02 -1.44973e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53537e+04 -8.96190e+04 7.23584e+05 2.96285e+02 -1.17903e+02 Constr. rmsd 3.07416e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21257999 vol min/aver 0.360! load imb.: force 13.6% pme mesh/force 1.075 Step Time 21258000 42516.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61684e+03 2.38888e+04 1.78717e+04 1.97966e+02 3.44811e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60519e+04 -2.50718e+03 -2.60283e+05 6.09063e+02 -1.46105e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44490e+04 -9.16564e+04 7.23602e+05 2.91442e+02 -2.89221e+02 Constr. rmsd 2.94225e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21258999 vol min/aver 0.366! load imb.: force 9.1% pme mesh/force 1.115 Step Time 21259000 42518.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50555e+03 2.43833e+04 1.76635e+04 1.75706e+02 3.33771e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59352e+04 -1.94683e+03 -2.59811e+05 6.00002e+02 -1.45156e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51987e+04 -8.99578e+04 7.23514e+05 2.95455e+02 1.38957e+02 Constr. rmsd 2.89444e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21259999 vol min/aver 0.375! load imb.: force 11.0% pme mesh/force 1.084 Step Time 21260000 42520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39404e+03 2.43970e+04 1.78503e+04 1.79255e+02 3.47480e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60686e+04 -2.63810e+03 -2.58999e+05 6.29774e+02 -1.44643e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46911e+04 -8.99524e+04 7.23522e+05 2.92738e+02 2.98673e+02 Constr. rmsd 2.95822e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21260999 vol min/aver 0.346! load imb.: force 10.4% pme mesh/force 1.094 Step Time 21261000 42522.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38182e+03 2.44006e+04 1.78587e+04 1.90046e+02 3.46022e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61618e+04 -2.47594e+03 -2.59365e+05 6.55462e+02 -1.44732e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56176e+04 -8.91148e+04 7.23590e+05 2.97697e+02 1.80782e+02 Constr. rmsd 3.12049e-06 DD step 21261999 vol min/aver 0.343 load imb.: force 22.2% pme mesh/force 0.993 Step Time 21262000 42524.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62766e+03 2.42330e+04 1.79219e+04 1.79449e+02 3.44347e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60314e+04 -2.53121e+03 -2.58872e+05 6.10343e+02 -1.44356e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55722e+04 -8.87838e+04 7.23608e+05 2.97454e+02 -1.40630e+02 Constr. rmsd 3.18529e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21262999 vol min/aver 0.338! load imb.: force 10.2% pme mesh/force 1.078 Step Time 21263000 42526.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53448e+03 2.42752e+04 1.78214e+04 1.84958e+02 3.52433e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59801e+04 -2.10381e+03 -2.59133e+05 6.05938e+02 -1.44310e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57539e+04 -8.85561e+04 7.23692e+05 2.98427e+02 4.26578e+02 Constr. rmsd 3.13240e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21263999 vol min/aver 0.368! load imb.: force 9.4% pme mesh/force 1.125 Step Time 21264000 42528.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57419e+03 2.42812e+04 1.79530e+04 1.82059e+02 3.52991e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57874e+04 -2.69086e+03 -2.58161e+05 6.33731e+02 -1.43911e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56898e+04 -8.82211e+04 7.23633e+05 2.98084e+02 2.29305e+02 Constr. rmsd 3.12553e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21264999 vol min/aver 0.354! load imb.: force 9.7% pme mesh/force 1.061 Step Time 21265000 42530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42426e+03 2.43355e+04 1.79587e+04 1.99686e+02 3.41711e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58149e+04 -1.98681e+03 -2.59453e+05 6.19790e+02 -1.44670e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57339e+04 -8.89364e+04 7.23700e+05 2.98320e+02 3.68243e+02 Constr. rmsd 2.99368e-06 DD step 21265999 vol min/aver 0.360 load imb.: force 10.4% pme mesh/force 1.135 Step Time 21266000 42532.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44900e+03 2.45610e+04 1.80112e+04 1.86405e+02 3.45644e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60503e+04 -2.67371e+03 -2.58698e+05 6.10535e+02 -1.44047e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60707e+04 -8.79764e+04 7.23741e+05 3.00123e+02 2.61301e+02 Constr. rmsd 3.08567e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21266999 vol min/aver 0.355! load imb.: force 8.8% pme mesh/force 1.103 Step Time 21267000 42534.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40908e+03 2.42881e+04 1.79174e+04 1.76799e+02 3.37448e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58984e+04 -2.41757e+03 -2.59064e+05 6.34816e+02 -1.44783e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51438e+04 -8.96391e+04 7.23536e+05 2.95161e+02 -4.74851e+02 Constr. rmsd 2.99339e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21267999 vol min/aver 0.352! load imb.: force 12.1% pme mesh/force 1.101 Step Time 21268000 42536.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65165e+03 2.41638e+04 1.77889e+04 2.09187e+02 3.31961e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61229e+04 -2.62058e+03 -2.58810e+05 5.90936e+02 -1.44583e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51353e+04 -8.94478e+04 7.23672e+05 2.95116e+02 -1.06918e+03 Constr. rmsd 3.01807e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21268999 vol min/aver 0.348! load imb.: force 10.2% pme mesh/force 1.070 Step Time 21269000 42538.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54710e+03 2.39109e+04 1.79025e+04 2.06517e+02 3.54093e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59562e+04 -2.53449e+03 -2.58870e+05 5.97244e+02 -1.44743e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46034e+04 -9.01400e+04 7.23588e+05 2.92269e+02 3.74379e+00 Constr. rmsd 2.90413e-06 DD step 21269999 vol min/aver 0.331 load imb.: force 10.9% pme mesh/force 1.091 Step Time 21270000 42540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51605e+03 2.41854e+04 1.78600e+04 1.81021e+02 3.41214e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60875e+04 -2.28826e+03 -2.59152e+05 6.36030e+02 -1.44562e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47243e+04 -8.98381e+04 7.23667e+05 2.92916e+02 -2.12300e+02 Constr. rmsd 2.84069e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21270999 vol min/aver 0.349! load imb.: force 9.6% pme mesh/force 1.072 Step Time 21271000 42542.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38656e+03 2.48719e+04 1.77437e+04 1.75152e+02 3.48178e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58032e+04 -2.23596e+03 -2.58884e+05 6.35483e+02 -1.44022e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46896e+04 -8.93323e+04 7.23784e+05 2.92730e+02 9.47730e+00 Constr. rmsd 2.91096e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21271999 vol min/aver 0.361! load imb.: force 11.6% pme mesh/force 1.085 Step Time 21272000 42544.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44605e+03 2.42351e+04 1.77958e+04 1.89451e+02 3.47727e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57996e+04 -2.37504e+03 -2.59658e+05 5.97971e+02 -1.45492e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56353e+04 -8.98563e+04 7.23977e+05 2.97792e+02 -5.90996e+01 Constr. rmsd 2.98472e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21272999 vol min/aver 0.350! load imb.: force 11.3% pme mesh/force 1.058 Step Time 21273000 42546.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59480e+03 2.43748e+04 1.77736e+04 1.89215e+02 3.43751e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59063e+04 -2.05639e+03 -2.59961e+05 5.90816e+02 -1.45150e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49285e+04 -9.02218e+04 7.24105e+05 2.94009e+02 1.47389e+02 Constr. rmsd 3.00230e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21273999 vol min/aver 0.348! load imb.: force 10.7% pme mesh/force 1.063 Step Time 21274000 42548.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52927e+03 2.45200e+04 1.79496e+04 1.64768e+02 3.51935e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59854e+04 -2.02601e+03 -2.59837e+05 6.17778e+02 -1.44577e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54853e+04 -8.90917e+04 7.24093e+05 2.96989e+02 2.71991e+02 Constr. rmsd 3.04563e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21274999 vol min/aver 0.338! load imb.: force 14.8% pme mesh/force 1.075 Step Time 21275000 42550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50306e+03 2.44165e+04 1.78780e+04 1.77404e+02 3.49931e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59037e+04 -2.38159e+03 -2.58991e+05 6.05753e+02 -1.44389e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55516e+04 -8.88375e+04 7.23986e+05 2.97344e+02 8.45803e+01 Constr. rmsd 3.09082e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21275999 vol min/aver 0.365! load imb.: force 11.4% pme mesh/force 1.075 Step Time 21276000 42552.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38262e+03 2.41605e+04 1.80163e+04 1.50394e+02 3.59389e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59656e+04 -2.11949e+03 -2.59537e+05 6.02375e+02 -1.44785e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49533e+04 -8.98314e+04 7.23983e+05 2.94141e+02 3.59359e+02 Constr. rmsd 2.96869e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21276999 vol min/aver 0.353! load imb.: force 15.6% pme mesh/force 1.049 Step Time 21277000 42554.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39147e+03 2.43309e+04 1.76603e+04 1.73920e+02 3.50609e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60803e+04 -2.39498e+03 -2.59026e+05 5.98400e+02 -1.44679e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46555e+04 -9.00237e+04 7.24021e+05 2.92548e+02 7.62833e-01 Constr. rmsd 2.90425e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21277999 vol min/aver 0.331! load imb.: force 10.0% pme mesh/force 1.079 Step Time 21278000 42556.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.76064e+03 2.44529e+04 1.76984e+04 1.76463e+02 3.29961e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58319e+04 -2.71874e+03 -2.59219e+05 6.07618e+02 -1.45110e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51499e+04 -8.99600e+04 7.24197e+05 2.95194e+02 -3.07123e+02 Constr. rmsd 3.03481e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21278999 vol min/aver 0.327! load imb.: force 10.2% pme mesh/force 1.059 Step Time 21279000 42558.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52464e+03 2.46726e+04 1.79677e+04 1.69011e+02 3.43455e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59925e+04 -1.77888e+03 -2.59758e+05 5.96982e+02 -1.44179e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52682e+04 -8.89106e+04 7.24158e+05 2.95827e+02 -6.52520e+01 Constr. rmsd 2.94209e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21279999 vol min/aver 0.310! load imb.: force 11.8% pme mesh/force 1.054 Step Time 21280000 42560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43866e+03 2.42730e+04 1.78063e+04 2.20640e+02 3.44432e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58404e+04 -2.61732e+03 -2.59130e+05 6.18217e+02 -1.45106e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57038e+04 -8.94024e+04 7.24160e+05 2.98159e+02 -1.14125e+02 Constr. rmsd 3.01105e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21280999 vol min/aver 0.312! load imb.: force 11.6% pme mesh/force 1.061 Step Time 21281000 42562.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64820e+03 2.41042e+04 1.79711e+04 2.07010e+02 3.35256e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58415e+04 -2.11139e+03 -2.59664e+05 6.54082e+02 -1.44997e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49328e+04 -9.00641e+04 7.24224e+05 2.94032e+02 2.97465e+02 Constr. rmsd 2.86582e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21281999 vol min/aver 0.321! load imb.: force 13.0% pme mesh/force 1.073 Step Time 21282000 42564.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47481e+03 2.41951e+04 1.77686e+04 1.79339e+02 3.43940e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60155e+04 -1.32878e+03 -2.60579e+05 6.89941e+02 -1.45145e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44757e+04 -9.06690e+04 7.24223e+05 2.91585e+02 6.17104e+02 Constr. rmsd 2.90123e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21282999 vol min/aver 0.319! load imb.: force 10.3% pme mesh/force 1.129 Step Time 21283000 42566.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57204e+03 2.42366e+04 1.78246e+04 1.93584e+02 3.34674e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59809e+04 -1.47332e+03 -2.60735e+05 6.73081e+02 -1.45381e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53367e+04 -9.00442e+04 7.24247e+05 2.96194e+02 -8.61837e+01 Constr. rmsd 3.05508e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21283999 vol min/aver 0.330! load imb.: force 10.1% pme mesh/force 1.094 Step Time 21284000 42568.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36269e+03 2.41446e+04 1.77933e+04 2.07470e+02 3.48931e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59071e+04 -1.61797e+03 -2.59708e+05 6.15017e+02 -1.44806e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44301e+04 -9.03763e+04 7.24191e+05 2.91341e+02 2.51305e+02 Constr. rmsd 2.94599e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21284999 vol min/aver 0.312! load imb.: force 13.5% pme mesh/force 1.115 Step Time 21285000 42570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43031e+03 2.40280e+04 1.78911e+04 2.05325e+02 3.45176e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63132e+04 -1.94081e+03 -2.60500e+05 6.11147e+02 -1.45510e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53733e+04 -9.01368e+04 7.24204e+05 2.96390e+02 -1.09196e+02 Constr. rmsd 3.06744e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21285999 vol min/aver 0.322! load imb.: force 8.8% pme mesh/force 1.104 Step Time 21286000 42572.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49539e+03 2.44933e+04 1.76934e+04 2.55383e+02 3.43312e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62268e+04 -2.33611e+03 -2.59332e+05 6.36923e+02 -1.44434e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48658e+04 -8.95685e+04 7.24363e+05 2.93673e+02 1.57690e+01 Constr. rmsd 3.04852e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21286999 vol min/aver 0.339! load imb.: force 10.6% pme mesh/force 1.062 Step Time 21287000 42574.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35498e+03 2.42294e+04 1.78245e+04 2.00955e+02 3.40414e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59611e+04 -2.04772e+03 -2.59438e+05 6.36075e+02 -1.44874e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53372e+04 -8.95370e+04 7.24366e+05 2.96196e+02 -2.70065e+02 Constr. rmsd 2.90797e-06 DD step 21287999 vol min/aver 0.325 load imb.: force 12.7% pme mesh/force 1.073 Step Time 21288000 42576.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33120e+03 2.43819e+04 1.78791e+04 1.66612e+02 3.35450e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60633e+04 -1.87540e+03 -2.59801e+05 5.98726e+02 -1.44901e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53842e+04 -8.95171e+04 7.24322e+05 2.96448e+02 5.16178e+01 Constr. rmsd 2.92022e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21288999 vol min/aver 0.342! load imb.: force 12.3% pme mesh/force 1.123 Step Time 21289000 42578.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44377e+03 2.42242e+04 1.77456e+04 1.96667e+02 3.38032e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58282e+04 -2.03619e+03 -2.59305e+05 6.49343e+02 -1.44873e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54194e+04 -8.94539e+04 7.24328e+05 2.96637e+02 -1.15830e+02 Constr. rmsd 3.01870e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21289999 vol min/aver 0.317! load imb.: force 10.3% pme mesh/force 1.047 Step Time 21290000 42580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44727e+03 2.42141e+04 1.78999e+04 1.95234e+02 3.50043e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60360e+04 -2.72911e+03 -2.58264e+05 6.42793e+02 -1.44058e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58960e+04 -8.81617e+04 7.24521e+05 2.99188e+02 1.94616e+02 Constr. rmsd 3.15350e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21290999 vol min/aver 0.342! load imb.: force 9.6% pme mesh/force 1.108 Step Time 21291000 42582.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61687e+03 2.42986e+04 1.78553e+04 1.95785e+02 3.38073e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61073e+04 -2.44866e+03 -2.58534e+05 6.07835e+02 -1.43921e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55836e+04 -8.83371e+04 7.24478e+05 2.97515e+02 8.80951e+00 Constr. rmsd 2.98510e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21291999 vol min/aver 0.355! load imb.: force 11.1% pme mesh/force 1.111 Step Time 21292000 42584.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56576e+03 2.46933e+04 1.79249e+04 1.22988e+02 3.40895e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60672e+04 -2.35856e+03 -2.58595e+05 6.09054e+02 -1.43562e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51659e+04 -8.83956e+04 7.24443e+05 2.95280e+02 1.43860e-01 Constr. rmsd 3.02579e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21292999 vol min/aver 0.346! load imb.: force 12.1% pme mesh/force 1.067 Step Time 21293000 42586.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46561e+03 2.41765e+04 1.76844e+04 2.01286e+02 3.45572e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63981e+04 -1.76382e+03 -2.60057e+05 6.31038e+02 -1.44808e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50889e+04 -8.97189e+04 7.24508e+05 2.94868e+02 1.54264e+02 Constr. rmsd 2.91339e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21293999 vol min/aver 0.352! load imb.: force 12.1% pme mesh/force 1.085 Step Time 21294000 42588.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47391e+03 2.47293e+04 1.78194e+04 2.23455e+02 3.39738e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60624e+04 -2.01435e+03 -2.58702e+05 6.19913e+02 -1.43390e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55536e+04 -8.78367e+04 7.24354e+05 2.97355e+02 -2.03115e+02 Constr. rmsd 3.01148e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21294999 vol min/aver 0.351! load imb.: force 9.6% pme mesh/force 1.112 Step Time 21295000 42590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59531e+03 2.44958e+04 1.80667e+04 1.96651e+02 3.45123e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63547e+04 -3.02884e+03 -2.58024e+05 6.28912e+02 -1.43263e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53084e+04 -8.79548e+04 7.24397e+05 2.96042e+02 -3.71787e+02 Constr. rmsd 2.96062e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21295999 vol min/aver 0.362! load imb.: force 10.0% pme mesh/force 1.091 Step Time 21296000 42592.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50204e+03 2.44953e+04 1.80739e+04 1.93253e+02 3.29211e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60455e+04 -2.18320e+03 -2.58948e+05 6.06802e+02 -1.43922e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52930e+04 -8.86294e+04 7.24613e+05 2.95960e+02 -4.65578e+02 Constr. rmsd 2.94548e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21296999 vol min/aver 0.349! load imb.: force 11.3% pme mesh/force 1.071 Step Time 21297000 42594.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25035e+03 2.37155e+04 1.78000e+04 2.13545e+02 3.50419e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66258e+04 -2.75437e+03 -2.58747e+05 6.53786e+02 -1.44738e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58619e+04 -8.88760e+04 7.24684e+05 2.99005e+02 9.20797e+01 Constr. rmsd 3.11966e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21297999 vol min/aver 0.333! load imb.: force 11.7% pme mesh/force 1.106 Step Time 21298000 42596.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42919e+03 2.47171e+04 1.80437e+04 1.98555e+02 3.45162e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61618e+04 -2.23362e+03 -2.59164e+05 6.62605e+02 -1.43734e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61092e+04 -8.76244e+04 7.24674e+05 3.00329e+02 -1.35277e+02 Constr. rmsd 2.99515e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21298999 vol min/aver 0.351! load imb.: force 10.3% pme mesh/force 1.096 Step Time 21299000 42598.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49952e+03 2.43345e+04 1.81230e+04 1.73539e+02 3.40967e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62599e+04 -2.51271e+03 -2.58685e+05 6.43757e+02 -1.43753e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60324e+04 -8.77209e+04 7.24625e+05 2.99918e+02 6.88331e+01 Constr. rmsd 2.95188e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21299999 vol min/aver 0.324! load imb.: force 10.7% pme mesh/force 1.106 Step Time 21300000 42600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37288e+03 2.40246e+04 1.79383e+04 1.54363e+02 3.47366e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60675e+04 -1.44218e+03 -2.58724e+05 6.29188e+02 -1.43505e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55229e+04 -8.79825e+04 7.24614e+05 2.97190e+02 3.66708e+02 Constr. rmsd 3.07590e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21300999 vol min/aver 0.331! load imb.: force 9.6% pme mesh/force 1.107 Step Time 21301000 42602.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37004e+03 2.40138e+04 1.78744e+04 1.80794e+02 3.56185e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64184e+04 -1.86733e+03 -2.59092e+05 6.05081e+02 -1.43935e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52530e+04 -8.86816e+04 7.24647e+05 2.95746e+02 1.61401e+02 Constr. rmsd 3.08290e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21301999 vol min/aver 0.342! load imb.: force 9.9% pme mesh/force 1.099 Step Time 21302000 42604.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55240e+03 2.45438e+04 1.78248e+04 2.31846e+02 3.44420e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62966e+04 -2.90744e+03 -2.58026e+05 6.35384e+02 -1.43404e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53024e+04 -8.81017e+04 7.24803e+05 2.96010e+02 -3.10716e+02 Constr. rmsd 2.96961e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21302999 vol min/aver 0.348! load imb.: force 8.7% pme mesh/force 1.145 Step Time 21303000 42606.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47397e+03 2.41585e+04 1.77941e+04 1.74467e+02 3.41678e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62745e+04 -2.45784e+03 -2.59013e+05 6.28707e+02 -1.44550e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47109e+04 -8.98388e+04 7.24856e+05 2.92844e+02 -4.42652e+02 Constr. rmsd 3.03409e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21303999 vol min/aver 0.332! load imb.: force 8.4% pme mesh/force 1.112 Step Time 21304000 42608.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56898e+03 2.42303e+04 1.80982e+04 1.95660e+02 3.50475e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64605e+04 -2.48505e+03 -2.59170e+05 6.05593e+02 -1.43991e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53843e+04 -8.86070e+04 7.24966e+05 2.96449e+02 -2.64252e+00 Constr. rmsd 2.97191e-06 DD step 21304999 vol min/aver 0.343 load imb.: force 13.1% pme mesh/force 1.082 Step Time 21305000 42610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52836e+03 2.40876e+04 1.79072e+04 1.81486e+02 3.50772e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64044e+04 -2.23193e+03 -2.59733e+05 5.89604e+02 -1.44758e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49634e+04 -8.97946e+04 7.25053e+05 2.94196e+02 7.66339e+01 Constr. rmsd 2.97627e-06 DD step 21305999 vol min/aver 0.349 load imb.: force 9.1% pme mesh/force 1.074 Step Time 21306000 42612.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45223e+03 2.44677e+04 1.79289e+04 1.77987e+02 3.49434e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60834e+04 -2.50434e+03 -2.59797e+05 6.10410e+02 -1.45086e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53508e+04 -8.97356e+04 7.25187e+05 2.96269e+02 -6.44527e+01 Constr. rmsd 2.94623e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21306999 vol min/aver 0.371! load imb.: force 9.8% pme mesh/force 1.099 Step Time 21307000 42614.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46124e+03 2.40402e+04 1.78988e+04 2.01501e+02 3.45729e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61393e+04 -2.15426e+03 -2.58972e+05 6.12381e+02 -1.44315e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57115e+04 -8.86038e+04 7.25257e+05 2.98200e+02 7.68346e+01 Constr. rmsd 2.97721e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21307999 vol min/aver 0.354! load imb.: force 8.1% pme mesh/force 1.118 Step Time 21308000 42616.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68694e+03 2.43784e+04 1.80042e+04 2.00982e+02 3.54625e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60286e+04 -2.55025e+03 -2.59166e+05 6.21546e+02 -1.44249e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51759e+04 -8.90730e+04 7.25281e+05 2.95333e+02 -1.13522e+02 Constr. rmsd 2.94627e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21308999 vol min/aver 0.357! load imb.: force 13.7% pme mesh/force 1.112 Step Time 21309000 42618.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55255e+03 2.43451e+04 1.79253e+04 2.06289e+02 3.37087e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59934e+04 -1.94248e+03 -2.59942e+05 6.42820e+02 -1.44848e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60079e+04 -8.88403e+04 7.25333e+05 2.99786e+02 1.48702e+01 Constr. rmsd 3.09668e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21309999 vol min/aver 0.371! load imb.: force 9.3% pme mesh/force 1.100 Step Time 21310000 42620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53686e+03 2.41184e+04 1.80585e+04 2.06217e+02 3.48815e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59695e+04 -2.05627e+03 -2.59613e+05 6.36754e+02 -1.44655e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46754e+04 -8.99796e+04 7.25403e+05 2.92654e+02 2.28866e+02 Constr. rmsd 3.02171e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21310999 vol min/aver 0.367! load imb.: force 11.9% pme mesh/force 1.054 Step Time 21311000 42622.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48956e+03 2.42189e+04 1.78656e+04 2.13058e+02 3.48883e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60365e+04 -1.79474e+03 -2.59913e+05 6.33438e+02 -1.44762e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50234e+04 -8.97383e+04 7.25421e+05 2.94517e+02 5.20687e+02 Constr. rmsd 3.02990e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21311999 vol min/aver 0.337! load imb.: force 14.3% pme mesh/force 1.079 Step Time 21312000 42624.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68395e+03 2.43826e+04 1.78687e+04 1.88332e+02 3.51257e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57726e+04 -1.98393e+03 -2.59313e+05 5.82700e+02 -1.44305e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49442e+04 -8.93610e+04 7.25469e+05 2.94093e+02 -3.47375e+01 Constr. rmsd 3.10584e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21312999 vol min/aver 0.327! load imb.: force 11.8% pme mesh/force 1.102 Step Time 21313000 42626.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54090e+03 2.40199e+04 1.79988e+04 1.82762e+02 3.48973e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61542e+04 -1.93926e+03 -2.59701e+05 6.23521e+02 -1.44630e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55379e+04 -8.90920e+04 7.25390e+05 2.97271e+02 7.32878e+01 Constr. rmsd 2.99268e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21313999 vol min/aver 0.344! load imb.: force 9.7% pme mesh/force 1.059 Step Time 21314000 42628.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53708e+03 2.40268e+04 1.78916e+04 1.53172e+02 3.46556e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60739e+04 -2.58064e+03 -2.59109e+05 6.34372e+02 -1.44907e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54591e+04 -8.94480e+04 7.25490e+05 2.96849e+02 6.33410e+01 Constr. rmsd 2.98187e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21314999 vol min/aver 0.357! load imb.: force 12.8% pme mesh/force 1.100 Step Time 21315000 42630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36204e+03 2.47023e+04 1.81060e+04 1.82378e+02 3.46600e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63705e+04 -2.66434e+03 -2.58597e+05 6.34678e+02 -1.43438e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54926e+04 -8.79451e+04 7.25395e+05 2.97028e+02 -1.44434e+02 Constr. rmsd 2.88014e-06 DD step 21315999 vol min/aver 0.352 load imb.: force 17.4% pme mesh/force 1.034 Step Time 21316000 42632.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50337e+03 2.45183e+04 1.80384e+04 1.96139e+02 3.39589e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62718e+04 -2.57016e+03 -2.58955e+05 6.14043e+02 -1.43987e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62684e+04 -8.77190e+04 7.25450e+05 3.01181e+02 -2.93145e+01 Constr. rmsd 3.00806e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21316999 vol min/aver 0.382! load imb.: force 7.7% pme mesh/force 1.084 Step Time 21317000 42634.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48520e+03 2.43276e+04 1.78435e+04 1.65636e+02 3.50212e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61811e+04 -2.30666e+03 -2.59316e+05 6.43463e+02 -1.44474e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57604e+04 -8.87136e+04 7.25409e+05 2.98462e+02 8.20131e+00 Constr. rmsd 2.92395e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21317999 vol min/aver 0.367! load imb.: force 10.2% pme mesh/force 1.093 Step Time 21318000 42636.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55705e+03 2.44593e+04 1.80251e+04 1.66756e+02 3.46059e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62729e+04 -2.12314e+03 -2.59050e+05 6.15621e+02 -1.43616e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56848e+04 -8.79309e+04 7.25646e+05 2.98057e+02 -3.70274e+02 Constr. rmsd 3.04544e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21318999 vol min/aver 0.368! load imb.: force 10.3% pme mesh/force 1.055 Step Time 21319000 42638.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54607e+03 2.47488e+04 1.77995e+04 2.25077e+02 3.35239e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61317e+04 -2.54681e+03 -2.58678e+05 6.05639e+02 -1.43815e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61389e+04 -8.76763e+04 7.25550e+05 3.00488e+02 -3.21575e+02 Constr. rmsd 3.08978e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21319999 vol min/aver 0.357! load imb.: force 10.1% pme mesh/force 1.052 Step Time 21320000 42640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53988e+03 2.46063e+04 1.81745e+04 1.96691e+02 3.60827e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60133e+04 -1.36334e+03 -2.59571e+05 6.13711e+02 -1.43182e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52829e+04 -8.78993e+04 7.25706e+05 2.95906e+02 7.42490e+02 Constr. rmsd 3.11191e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21320999 vol min/aver 0.377! load imb.: force 8.2% pme mesh/force 1.073 Step Time 21321000 42642.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45761e+03 2.44351e+04 1.80896e+04 2.04469e+02 3.51744e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60872e+04 -2.41273e+03 -2.58726e+05 6.10722e+02 -1.43737e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58014e+04 -8.79354e+04 7.25822e+05 2.98681e+02 -1.30967e+02 Constr. rmsd 2.94972e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21321999 vol min/aver 0.365! load imb.: force 11.4% pme mesh/force 1.091 Step Time 21322000 42644.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.81997e+03 2.42168e+04 1.79086e+04 1.91109e+02 3.38725e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60080e+04 -2.36786e+03 -2.58859e+05 6.68288e+02 -1.44027e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55989e+04 -8.84278e+04 7.25731e+05 2.97597e+02 -5.17864e+02 Constr. rmsd 3.00461e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21322999 vol min/aver 0.350! load imb.: force 10.5% pme mesh/force 1.079 Step Time 21323000 42646.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56467e+03 2.44425e+04 1.78167e+04 1.57495e+02 3.39708e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60204e+04 -2.22648e+03 -2.59038e+05 6.20988e+02 -1.44244e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51896e+04 -8.90546e+04 7.25903e+05 2.95406e+02 1.95414e+00 Constr. rmsd 2.81101e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21323999 vol min/aver 0.359! load imb.: force 10.4% pme mesh/force 1.064 Step Time 21324000 42648.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56793e+03 2.41218e+04 1.78742e+04 1.95503e+02 3.57883e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60801e+04 -2.17608e+03 -2.59252e+05 6.18446e+02 -1.44391e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51839e+04 -8.92076e+04 7.25928e+05 2.95376e+02 2.59281e+02 Constr. rmsd 2.93916e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21324999 vol min/aver 0.349! load imb.: force 7.9% pme mesh/force 1.083 Step Time 21325000 42650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58926e+03 2.41745e+04 1.79565e+04 1.66696e+02 3.47194e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61070e+04 -2.56718e+03 -2.58594e+05 6.39779e+02 -1.44055e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54678e+04 -8.85876e+04 7.25948e+05 2.96896e+02 1.39301e+02 Constr. rmsd 3.09835e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21325999 vol min/aver 0.344! load imb.: force 9.9% pme mesh/force 1.079 Step Time 21326000 42652.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47385e+03 2.41521e+04 1.79851e+04 1.74574e+02 3.52773e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60555e+04 -2.58570e+03 -2.58756e+05 6.20681e+02 -1.44353e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58704e+04 -8.84821e+04 7.26026e+05 2.99051e+02 3.89675e+02 Constr. rmsd 2.88818e-06 DD step 21326999 vol min/aver 0.348 load imb.: force 10.6% pme mesh/force 1.104 Step Time 21327000 42654.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58346e+03 2.46011e+04 1.80187e+04 1.77475e+02 3.51052e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60896e+04 -2.93734e+03 -2.58603e+05 6.19605e+02 -1.43940e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60005e+04 -8.79393e+04 7.26035e+05 2.99747e+02 2.05636e+02 Constr. rmsd 2.96574e-06 DD step 21327999 vol min/aver 0.351 load imb.: force 9.9% pme mesh/force 1.076 Step Time 21328000 42656.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46878e+03 2.41397e+04 1.78952e+04 1.91376e+02 3.47665e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60405e+04 -2.40074e+03 -2.59195e+05 6.56517e+02 -1.44727e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60047e+04 -8.87226e+04 7.25993e+05 2.99769e+02 -5.48158e+01 Constr. rmsd 3.19157e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21328999 vol min/aver 0.345! load imb.: force 13.1% pme mesh/force 1.061 Step Time 21329000 42658.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34706e+03 2.45954e+04 1.78779e+04 1.92205e+02 3.40387e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57855e+04 -2.88004e+03 -2.58131e+05 5.79595e+02 -1.44230e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55262e+04 -8.87034e+04 7.25980e+05 2.97208e+02 -2.10576e+02 Constr. rmsd 3.09297e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21329999 vol min/aver 0.349! load imb.: force 9.2% pme mesh/force 1.072 Step Time 21330000 42660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55884e+03 2.41046e+04 1.79712e+04 1.77632e+02 3.47183e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60472e+04 -2.70867e+03 -2.58068e+05 6.50392e+02 -1.43795e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46224e+04 -8.91724e+04 7.25953e+05 2.92371e+02 -1.28631e+02 Constr. rmsd 3.05029e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21330999 vol min/aver 0.336! load imb.: force 10.9% pme mesh/force 1.086 Step Time 21331000 42662.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34058e+03 2.44040e+04 1.78192e+04 1.69568e+02 3.47763e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62084e+04 -1.93044e+03 -2.59483e+05 6.32463e+02 -1.44361e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50894e+04 -8.92718e+04 7.25997e+05 2.94870e+02 3.33699e+02 Constr. rmsd 2.89702e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21331999 vol min/aver 0.344! load imb.: force 12.6% pme mesh/force 1.125 Step Time 21332000 42664.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51661e+03 2.43525e+04 1.79170e+04 1.82342e+02 3.46125e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62182e+04 -2.34326e+03 -2.59040e+05 6.32692e+02 -1.44102e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54675e+04 -8.86347e+04 7.25985e+05 2.96894e+02 3.64684e+02 Constr. rmsd 3.09807e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21332999 vol min/aver 0.341! load imb.: force 10.1% pme mesh/force 1.092 Step Time 21333000 42666.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42821e+03 2.44007e+04 1.77476e+04 2.09958e+02 3.36922e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60551e+04 -2.13926e+03 -2.58689e+05 6.43194e+02 -1.43974e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50556e+04 -8.89185e+04 7.25903e+05 2.94689e+02 -2.00793e+02 Constr. rmsd 2.97819e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21333999 vol min/aver 0.360! load imb.: force 10.3% pme mesh/force 1.052 Step Time 21334000 42668.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49486e+03 2.42038e+04 1.79947e+04 2.02089e+02 3.46090e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63436e+04 -2.56106e+03 -2.58798e+05 6.24332e+02 -1.44034e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52151e+04 -8.88193e+04 7.25931e+05 2.95543e+02 -4.35938e+02 Constr. rmsd 3.04822e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21334999 vol min/aver 0.348! load imb.: force 13.2% pme mesh/force 1.092 Step Time 21335000 42670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65495e+03 2.45827e+04 1.77475e+04 1.72883e+02 3.44123e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62518e+04 -2.03596e+03 -2.58949e+05 6.32299e+02 -1.43502e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51065e+04 -8.83953e+04 7.26020e+05 2.94962e+02 -1.65208e+02 Constr. rmsd 2.88529e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21335999 vol min/aver 0.357! load imb.: force 10.3% pme mesh/force 1.128 Step Time 21336000 42672.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60307e+03 2.44374e+04 1.77767e+04 1.85087e+02 3.36536e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62510e+04 -2.16033e+03 -2.59392e+05 6.55176e+02 -1.44279e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50703e+04 -8.92083e+04 7.26091e+05 2.94768e+02 -4.08235e+02 Constr. rmsd 2.96057e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21336999 vol min/aver 0.352! load imb.: force 8.1% pme mesh/force 1.103 Step Time 21337000 42674.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52340e+03 2.47222e+04 1.80160e+04 1.77586e+02 3.36564e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62538e+04 -1.61914e+03 -2.59606e+05 6.77808e+02 -1.43488e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53552e+04 -8.81331e+04 7.26184e+05 2.96293e+02 8.17719e+01 Constr. rmsd 3.00434e-06 DD step 21337999 vol min/aver 0.344 load imb.: force 10.0% pme mesh/force 1.094 Step Time 21338000 42676.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58285e+03 2.43908e+04 1.79800e+04 1.92556e+02 3.40875e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63491e+04 -2.50216e+03 -2.59009e+05 6.17804e+02 -1.43990e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54868e+04 -8.85028e+04 7.26298e+05 2.96997e+02 -4.27620e+02 Constr. rmsd 3.00801e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21338999 vol min/aver 0.343! load imb.: force 12.7% pme mesh/force 1.075 Step Time 21339000 42678.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58396e+03 2.43973e+04 1.80579e+04 1.99397e+02 3.47126e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63562e+04 -2.77435e+03 -2.58550e+05 6.72748e+02 -1.43585e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60809e+04 -8.75043e+04 7.26229e+05 3.00177e+02 1.25995e+02 Constr. rmsd 2.90995e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21339999 vol min/aver 0.348! load imb.: force 10.6% pme mesh/force 1.085 Step Time 21340000 42680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52416e+03 2.43818e+04 1.76993e+04 2.06437e+02 3.47499e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64768e+04 -2.44101e+03 -2.58642e+05 6.15159e+02 -1.43704e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55398e+04 -8.81645e+04 7.26383e+05 2.97281e+02 1.78006e+02 Constr. rmsd 2.98573e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21340999 vol min/aver 0.357! load imb.: force 12.1% pme mesh/force 1.051 Step Time 21341000 42682.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53212e+03 2.44837e+04 1.78693e+04 1.76628e+02 3.48339e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63404e+04 -3.03609e+03 -2.58908e+05 6.05476e+02 -1.44453e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54700e+04 -8.89827e+04 7.26493e+05 2.96907e+02 -4.28664e+02 Constr. rmsd 2.99572e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21341999 vol min/aver 0.348! load imb.: force 11.2% pme mesh/force 1.049 Step Time 21342000 42684.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48453e+03 2.42833e+04 1.78088e+04 1.74597e+02 3.37133e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66986e+04 -2.19378e+03 -2.59714e+05 6.54505e+02 -1.44432e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57774e+04 -8.86545e+04 7.26599e+05 2.98553e+02 1.39581e+02 Constr. rmsd 3.15675e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21342999 vol min/aver 0.373! load imb.: force 9.5% pme mesh/force 1.069 Step Time 21343000 42686.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51899e+03 2.42749e+04 1.77637e+04 1.41403e+02 3.46577e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65295e+04 -2.76994e+03 -2.59288e+05 6.71484e+02 -1.44692e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50511e+04 -8.96413e+04 7.26732e+05 2.94665e+02 1.72003e+02 Constr. rmsd 3.07130e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21343999 vol min/aver 0.353! load imb.: force 9.5% pme mesh/force 1.102 Step Time 21344000 42688.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39254e+03 2.46158e+04 1.78476e+04 1.82232e+02 3.35648e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61497e+04 -2.46273e+03 -2.59341e+05 6.44501e+02 -1.44615e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49624e+04 -8.96526e+04 7.26838e+05 2.94191e+02 2.89286e+02 Constr. rmsd 2.97060e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21344999 vol min/aver 0.356! load imb.: force 8.7% pme mesh/force 1.072 Step Time 21345000 42690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31564e+03 2.44372e+04 1.77610e+04 1.66922e+02 3.43405e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62683e+04 -2.20288e+03 -2.59203e+05 6.43449e+02 -1.44379e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48593e+04 -8.95198e+04 7.26640e+05 2.93638e+02 3.09507e+02 Constr. rmsd 3.03707e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21345999 vol min/aver 0.348! load imb.: force 12.3% pme mesh/force 1.080 Step Time 21346000 42692.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47176e+03 2.45222e+04 1.79202e+04 1.84373e+02 3.55374e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64688e+04 -2.28300e+03 -2.59068e+05 6.09556e+02 -1.43621e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50804e+04 -8.85403e+04 7.26668e+05 2.94822e+02 1.60469e+02 Constr. rmsd 2.94273e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21346999 vol min/aver 0.354! load imb.: force 10.3% pme mesh/force 1.090 Step Time 21347000 42694.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48030e+03 2.42431e+04 1.79063e+04 2.53182e+02 3.43455e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63751e+04 -2.14899e+03 -2.59659e+05 6.10588e+02 -1.44505e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47400e+04 -8.97649e+04 7.26692e+05 2.93000e+02 -2.48107e+01 Constr. rmsd 2.93125e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21347999 vol min/aver 0.345! load imb.: force 13.2% pme mesh/force 1.064 Step Time 21348000 42696.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56976e+03 2.46013e+04 1.78369e+04 1.48211e+02 3.45376e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63603e+04 -2.45564e+03 -2.59377e+05 6.40165e+02 -1.44223e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52762e+04 -8.89465e+04 7.26682e+05 2.95870e+02 3.53054e+01 Constr. rmsd 3.02831e-06 DD step 21348999 vol min/aver 0.354 load imb.: force 8.7% pme mesh/force 1.075 Step Time 21349000 42698.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53733e+03 2.41564e+04 1.78050e+04 1.61139e+02 3.47366e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64205e+04 -2.63545e+03 -2.59063e+05 5.90326e+02 -1.44554e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58716e+04 -8.86825e+04 7.26716e+05 2.99057e+02 2.03788e+02 Constr. rmsd 3.04063e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21349999 vol min/aver 0.365! load imb.: force 11.9% pme mesh/force 1.096 Step Time 21350000 42700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64227e+03 2.45351e+04 1.78933e+04 2.27436e+02 3.49114e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62925e+04 -1.97986e+03 -2.59435e+05 6.29395e+02 -1.43703e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61131e+04 -8.75903e+04 7.26826e+05 3.00350e+02 4.71084e+02 Constr. rmsd 3.13791e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21350999 vol min/aver 0.334! load imb.: force 11.6% pme mesh/force 1.062 Step Time 21351000 42702.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46328e+03 2.44836e+04 1.79771e+04 1.91609e+02 3.49305e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64743e+04 -2.38465e+03 -2.59904e+05 6.50158e+02 -1.44555e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51263e+04 -8.94289e+04 7.26915e+05 2.95068e+02 -1.58774e+02 Constr. rmsd 2.93886e-06 DD step 21351999 vol min/aver 0.328 load imb.: force 10.1% pme mesh/force 1.077 Step Time 21352000 42704.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56240e+03 2.41290e+04 1.79350e+04 2.09268e+02 3.51109e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61986e+04 -2.81302e+03 -2.58777e+05 5.83929e+02 -1.44461e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54286e+04 -8.90321e+04 7.26838e+05 2.96686e+02 2.25775e+02 Constr. rmsd 3.06664e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21352999 vol min/aver 0.333! load imb.: force 14.6% pme mesh/force 1.115 Step Time 21353000 42706.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52019e+03 2.41117e+04 1.78295e+04 1.44611e+02 3.54327e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62889e+04 -2.92695e+03 -2.58924e+05 6.46961e+02 -1.44766e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55552e+04 -8.92111e+04 7.26784e+05 2.97363e+02 -1.99854e+02 Constr. rmsd 3.10675e-06 DD step 21353999 vol min/aver 0.332 load imb.: force 9.0% pme mesh/force 1.064 Step Time 21354000 42708.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44773e+03 2.49483e+04 1.78918e+04 2.48230e+02 3.39276e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62472e+04 -2.36072e+03 -2.59271e+05 6.18408e+02 -1.43838e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52186e+04 -8.86192e+04 7.26981e+05 2.95562e+02 1.73160e+02 Constr. rmsd 2.94641e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21354999 vol min/aver 0.346! load imb.: force 9.7% pme mesh/force 1.112 Step Time 21355000 42710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39836e+03 2.44263e+04 1.79168e+04 1.99320e+02 3.55228e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65222e+04 -2.33998e+03 -2.58930e+05 6.24916e+02 -1.43630e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51135e+04 -8.85161e+04 7.26959e+05 2.94999e+02 4.06788e+02 Constr. rmsd 2.90631e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21355999 vol min/aver 0.360! load imb.: force 9.9% pme mesh/force 1.094 Step Time 21356000 42712.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42775e+03 2.44964e+04 1.78596e+04 1.59074e+02 3.30602e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65872e+04 -2.35198e+03 -2.59191e+05 6.48298e+02 -1.44058e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54386e+04 -8.86197e+04 7.26902e+05 2.96739e+02 -3.14595e+02 Constr. rmsd 3.04302e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21356999 vol min/aver 0.353! load imb.: force 8.7% pme mesh/force 1.084 Step Time 21357000 42714.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40275e+03 2.44818e+04 1.77296e+04 1.85797e+02 3.43303e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63224e+04 -1.84128e+03 -2.60242e+05 6.03829e+02 -1.44924e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55144e+04 -8.94100e+04 7.26965e+05 2.97145e+02 2.46002e+02 Constr. rmsd 2.91749e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21357999 vol min/aver 0.328! load imb.: force 11.8% pme mesh/force 1.098 Step Time 21358000 42716.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55085e+03 2.44925e+04 1.79707e+04 1.55099e+02 3.49610e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65500e+04 -1.89472e+03 -2.59148e+05 5.91803e+02 -1.43236e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53130e+04 -8.79228e+04 7.27003e+05 2.96067e+02 1.43113e+01 Constr. rmsd 3.08001e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21358999 vol min/aver 0.354! load imb.: force 9.6% pme mesh/force 1.120 Step Time 21359000 42718.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59476e+03 2.40439e+04 1.77868e+04 1.72435e+02 3.35407e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65379e+04 -2.26056e+03 -2.59529e+05 6.43219e+02 -1.44657e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47145e+04 -8.99424e+04 7.27044e+05 2.92864e+02 -4.01747e+02 Constr. rmsd 2.88343e-06 DD step 21359999 vol min/aver 0.339 load imb.: force 10.3% pme mesh/force 1.081 Step Time 21360000 42720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38214e+03 2.41761e+04 1.75983e+04 1.87017e+02 3.34498e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63300e+04 -1.42138e+03 -2.60465e+05 6.50499e+02 -1.45217e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56534e+04 -8.95637e+04 7.27169e+05 2.97889e+02 2.89827e+02 Constr. rmsd 2.94463e-06 DD step 21360999 vol min/aver 0.361 load imb.: force 9.8% pme mesh/force 1.086 Step Time 21361000 42722.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33964e+03 2.44419e+04 1.77787e+04 1.72716e+02 3.49939e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63082e+04 -1.85483e+03 -2.59514e+05 6.03346e+02 -1.44225e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58428e+04 -8.83819e+04 7.27107e+05 2.98903e+02 5.51786e+02 Constr. rmsd 3.11923e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21361999 vol min/aver 0.345! load imb.: force 11.3% pme mesh/force 1.070 Step Time 21362000 42724.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46872e+03 2.44353e+04 1.78173e+04 1.75087e+02 3.47860e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61527e+04 -1.56060e+03 -2.60027e+05 6.16397e+02 -1.44444e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54182e+04 -8.90254e+04 7.27144e+05 2.96630e+02 2.61995e+02 Constr. rmsd 3.01849e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21362999 vol min/aver 0.356! load imb.: force 13.6% pme mesh/force 1.057 Step Time 21363000 42726.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56068e+03 2.43416e+04 1.80122e+04 1.85669e+02 3.44435e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61396e+04 -2.12354e+03 -2.59065e+05 6.42201e+02 -1.43862e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54314e+04 -8.84304e+04 7.27237e+05 2.96700e+02 -9.56296e+01 Constr. rmsd 3.16629e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21363999 vol min/aver 0.325! load imb.: force 10.9% pme mesh/force 1.111 Step Time 21364000 42728.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44189e+03 2.46255e+04 1.79298e+04 1.81967e+02 3.47877e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59894e+04 -1.78067e+03 -2.59470e+05 6.34127e+02 -1.43970e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48420e+04 -8.91276e+04 7.27285e+05 2.93546e+02 4.30326e+02 Constr. rmsd 2.98282e-06 DD step 21364999 vol min/aver 0.339 load imb.: force 10.5% pme mesh/force 1.071 Step Time 21365000 42730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43615e+03 2.42775e+04 1.78699e+04 1.87875e+02 3.38733e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61589e+04 -2.51141e+03 -2.58988e+05 6.24405e+02 -1.44557e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54092e+04 -8.91476e+04 7.27242e+05 2.96582e+02 1.63102e+01 Constr. rmsd 3.00375e-06 DD step 21365999 vol min/aver 0.339 load imb.: force 13.8% pme mesh/force 1.101 Step Time 21366000 42732.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54633e+03 2.43069e+04 1.78992e+04 1.96552e+02 3.49445e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62191e+04 -2.82214e+03 -2.58466e+05 6.47010e+02 -1.43978e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60042e+04 -8.79741e+04 7.27285e+05 2.99767e+02 1.12004e+02 Constr. rmsd 2.96494e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21366999 vol min/aver 0.338! load imb.: force 12.2% pme mesh/force 1.097 Step Time 21367000 42734.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55425e+03 2.43939e+04 1.79290e+04 1.81756e+02 3.41577e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63592e+04 -2.01030e+03 -2.59221e+05 6.20753e+02 -1.43777e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54268e+04 -8.83499e+04 7.27255e+05 2.96676e+02 3.98956e-01 Constr. rmsd 2.99677e-06 DD step 21367999 vol min/aver 0.337 load imb.: force 11.8% pme mesh/force 1.095 Step Time 21368000 42736.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51987e+03 2.43253e+04 1.79153e+04 2.04646e+02 3.47721e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62401e+04 -2.38517e+03 -2.58775e+05 6.12019e+02 -1.43866e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50984e+04 -8.87671e+04 7.27281e+05 2.94918e+02 -2.30670e+01 Constr. rmsd 3.00115e-06 DD step 21368999 vol min/aver 0.347 load imb.: force 10.2% pme mesh/force 1.078 Step Time 21369000 42738.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23950e+03 2.42790e+04 1.77418e+04 1.82019e+02 3.39306e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62968e+04 -2.40173e+03 -2.59500e+05 6.18985e+02 -1.45150e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44698e+04 -9.06804e+04 7.27364e+05 2.91554e+02 -3.00601e+02 Constr. rmsd 2.99121e-06 DD step 21369999 vol min/aver 0.327 load imb.: force 13.2% pme mesh/force 1.083 Step Time 21370000 42740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55538e+03 2.44638e+04 1.79450e+04 1.82472e+02 3.38806e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62759e+04 -2.01869e+03 -2.59625e+05 6.10634e+02 -1.44223e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48268e+04 -8.93961e+04 7.27602e+05 2.93465e+02 -2.88504e+01 Constr. rmsd 2.87493e-06 DD step 21370999 vol min/aver 0.357 load imb.: force 10.3% pme mesh/force 1.086 Step Time 21371000 42742.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61761e+03 2.39681e+04 1.78419e+04 1.77494e+02 3.38857e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63238e+04 -2.33649e+03 -2.59337e+05 6.48556e+02 -1.44707e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42720e+04 -9.04350e+04 7.27612e+05 2.90495e+02 -1.32155e+02 Constr. rmsd 2.93774e-06 DD step 21371999 vol min/aver 0.393 load imb.: force 9.9% pme mesh/force 1.099 Step Time 21372000 42744.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55367e+03 2.45068e+04 1.78605e+04 2.01241e+02 3.45871e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61752e+04 -1.64622e+03 -2.60583e+05 6.13633e+02 -1.44859e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46092e+04 -9.02501e+04 7.27698e+05 2.92300e+02 -1.55477e+02 Constr. rmsd 2.94395e-06 DD step 21372999 vol min/aver 0.366 load imb.: force 12.6% pme mesh/force 1.063 Step Time 21373000 42746.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53845e+03 2.47516e+04 1.79532e+04 1.93208e+02 3.35652e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60589e+04 -2.46411e+03 -2.59259e+05 6.29252e+02 -1.44242e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52147e+04 -8.90270e+04 7.27713e+05 2.95541e+02 -3.02345e+02 Constr. rmsd 2.95040e-06 DD step 21373999 vol min/aver 0.355 load imb.: force 8.9% pme mesh/force 1.093 Step Time 21374000 42748.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52951e+03 2.40882e+04 1.79951e+04 1.75260e+02 3.35919e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61625e+04 -2.35028e+03 -2.59091e+05 6.12602e+02 -1.44519e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60663e+04 -8.84523e+04 7.27664e+05 3.00099e+02 2.17201e+02 Constr. rmsd 3.12277e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21374999 vol min/aver 0.360! load imb.: force 18.7% pme mesh/force 1.053 Step Time 21375000 42750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55991e+03 2.39746e+04 1.79127e+04 1.61969e+02 3.48922e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61839e+04 -2.78151e+03 -2.58931e+05 5.95996e+02 -1.44834e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58262e+04 -8.90076e+04 7.27683e+05 2.98814e+02 1.47414e+02 Constr. rmsd 3.14376e-06 DD step 21375999 vol min/aver 0.379 load imb.: force 8.5% pme mesh/force 1.072 Step Time 21376000 42752.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34831e+03 2.43657e+04 1.78864e+04 1.58683e+02 3.47583e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59557e+04 -2.04277e+03 -2.59477e+05 6.29674e+02 -1.44699e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54051e+04 -8.92943e+04 7.27785e+05 2.96560e+02 1.92538e+02 Constr. rmsd 2.97101e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21376999 vol min/aver 0.371! load imb.: force 9.9% pme mesh/force 1.100 Step Time 21377000 42754.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35850e+03 2.44359e+04 1.80075e+04 1.79621e+02 3.49213e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58104e+04 -2.43348e+03 -2.58802e+05 6.59877e+02 -1.44291e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48740e+04 -8.94175e+04 7.27709e+05 2.93717e+02 -3.81220e+02 Constr. rmsd 2.94419e-06 DD step 21377999 vol min/aver 0.343 load imb.: force 11.2% pme mesh/force 1.069 Step Time 21378000 42756.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56898e+03 2.45734e+04 1.80566e+04 1.88976e+02 3.46899e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60918e+04 -2.58699e+03 -2.58942e+05 6.24612e+02 -1.43956e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49194e+04 -8.90361e+04 7.27641e+05 2.93960e+02 -1.02008e+02 Constr. rmsd 2.86251e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21378999 vol min/aver 0.367! load imb.: force 9.6% pme mesh/force 1.107 Step Time 21379000 42758.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67721e+03 2.44167e+04 1.79915e+04 1.91594e+02 3.41102e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56285e+04 -1.73525e+03 -2.59571e+05 6.26146e+02 -1.44363e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53886e+04 -8.89747e+04 7.27748e+05 2.96472e+02 -4.46862e+01 Constr. rmsd 2.94015e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21379999 vol min/aver 0.353! load imb.: force 9.3% pme mesh/force 1.076 Step Time 21380000 42760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42506e+03 2.44154e+04 1.79796e+04 1.96866e+02 3.39302e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58707e+04 -1.77760e+03 -2.59335e+05 6.14951e+02 -1.44217e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55869e+04 -8.86306e+04 7.27948e+05 2.97533e+02 -3.22785e+02 Constr. rmsd 3.03059e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21380999 vol min/aver 0.350! load imb.: force 12.8% pme mesh/force 1.085 Step Time 21381000 42762.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64241e+03 2.39945e+04 1.78632e+04 1.80980e+02 3.52455e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60561e+04 -1.44775e+03 -2.59818e+05 6.04597e+02 -1.44400e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56307e+04 -8.87692e+04 7.27939e+05 2.97767e+02 2.01653e+02 Constr. rmsd 2.99521e-06 DD step 21381999 vol min/aver 0.348 load imb.: force 13.0% pme mesh/force 1.082 Step Time 21382000 42764.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53937e+03 2.47009e+04 1.76317e+04 1.74218e+02 3.38927e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59043e+04 -1.25625e+03 -2.60183e+05 6.66512e+02 -1.44433e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55708e+04 -8.88619e+04 7.27882e+05 2.97447e+02 3.39056e+02 Constr. rmsd 2.97655e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21382999 vol min/aver 0.355! load imb.: force 10.4% pme mesh/force 1.074 Step Time 21383000 42766.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47801e+03 2.43895e+04 1.77838e+04 1.90533e+02 3.52169e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59671e+04 -1.90354e+03 -2.59364e+05 6.20218e+02 -1.44316e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51908e+04 -8.91254e+04 7.27743e+05 2.95413e+02 -2.09558e+02 Constr. rmsd 3.02847e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21383999 vol min/aver 0.360! load imb.: force 10.1% pme mesh/force 1.056 Step Time 21384000 42768.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47081e+03 2.43540e+04 1.79923e+04 1.93721e+02 3.38460e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58170e+04 -2.66865e+03 -2.58197e+05 6.27861e+02 -1.44025e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47812e+04 -8.92442e+04 7.27742e+05 2.93221e+02 -4.20461e+02 Constr. rmsd 3.08730e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21384999 vol min/aver 0.356! load imb.: force 10.9% pme mesh/force 1.082 Step Time 21385000 42770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59830e+03 2.42610e+04 1.78250e+04 1.93301e+02 3.48626e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61882e+04 -2.06995e+03 -2.59597e+05 6.43428e+02 -1.44472e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55011e+04 -8.89705e+04 7.28024e+05 2.97074e+02 3.09222e+02 Constr. rmsd 3.00528e-06 DD step 21385999 vol min/aver 0.352 load imb.: force 8.9% pme mesh/force 1.131 Step Time 21386000 42772.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54242e+03 2.42101e+04 1.81319e+04 1.90953e+02 3.45692e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62403e+04 -2.31666e+03 -2.59412e+05 6.40496e+02 -1.44315e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57628e+04 -8.85527e+04 7.28034e+05 2.98475e+02 -1.37167e+02 Constr. rmsd 3.02340e-06 DD step 21386999 vol min/aver 0.379 load imb.: force 11.3% pme mesh/force 1.146 Step Time 21387000 42774.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51646e+03 2.43285e+04 1.78721e+04 2.18776e+02 3.36389e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60120e+04 -2.11089e+03 -2.58614e+05 6.66782e+02 -1.43746e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58605e+04 -8.78858e+04 7.27972e+05 2.98998e+02 2.78313e+02 Constr. rmsd 3.05020e-06 DD step 21387999 vol min/aver 0.396 load imb.: force 10.4% pme mesh/force 1.092 Step Time 21388000 42776.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25520e+03 2.44059e+04 1.79967e+04 1.64849e+02 3.37224e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61558e+04 -1.95389e+03 -2.59280e+05 5.97467e+02 -1.44285e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50774e+04 -8.92078e+04 7.28017e+05 2.94806e+02 -2.92921e+02 Constr. rmsd 3.10994e-06 DD step 21388999 vol min/aver 0.370 load imb.: force 8.0% pme mesh/force 1.143 Step Time 21389000 42778.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33424e+03 2.46503e+04 1.78875e+04 1.49175e+02 3.42369e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60248e+04 -2.09077e+03 -2.58874e+05 6.12293e+02 -1.43883e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51592e+04 -8.87239e+04 7.28044e+05 2.95244e+02 3.49767e+02 Constr. rmsd 2.95090e-06 DD step 21389999 vol min/aver 0.348 load imb.: force 11.6% pme mesh/force 1.090 Step Time 21390000 42780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48756e+03 2.40738e+04 1.80412e+04 1.65865e+02 3.54144e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58177e+04 -2.31911e+03 -2.58349e+05 6.16074e+02 -1.43924e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52613e+04 -8.86628e+04 7.28119e+05 2.95790e+02 -1.61093e+02 Constr. rmsd 3.02223e-06 DD step 21390999 vol min/aver 0.346 load imb.: force 10.8% pme mesh/force 1.103 Step Time 21391000 42782.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52656e+03 2.44242e+04 1.79146e+04 1.85057e+02 3.47717e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59224e+04 -2.33503e+03 -2.58398e+05 6.40078e+02 -1.43643e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49433e+04 -8.87000e+04 7.28108e+05 2.94088e+02 2.01388e+02 Constr. rmsd 2.89029e-06 DD step 21391999 vol min/aver 0.352 load imb.: force 9.0% pme mesh/force 1.092 Step Time 21392000 42784.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21655e+03 2.43663e+04 1.80783e+04 1.71308e+02 3.45618e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59064e+04 -1.98417e+03 -2.59349e+05 6.29241e+02 -1.44509e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51622e+04 -8.93465e+04 7.28286e+05 2.95260e+02 6.04167e+02 Constr. rmsd 2.74266e-06 DD step 21392999 vol min/aver 0.334 load imb.: force 10.0% pme mesh/force 1.111 Step Time 21393000 42786.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51151e+03 2.42638e+04 1.79362e+04 1.98226e+02 3.50148e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59151e+04 -1.24625e+03 -2.60270e+05 6.37381e+02 -1.44553e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50668e+04 -8.94859e+04 7.28310e+05 2.94749e+02 4.24544e+02 Constr. rmsd 2.98134e-06 DD step 21393999 vol min/aver 0.329 load imb.: force 27.5% pme mesh/force 1.003 Step Time 21394000 42788.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42600e+03 2.42244e+04 1.79725e+04 1.83420e+02 3.51623e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58272e+04 -1.94301e+03 -2.59185e+05 6.33251e+02 -1.44345e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56404e+04 -8.87042e+04 7.28314e+05 2.97820e+02 1.26530e+02 Constr. rmsd 3.00666e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21394999 vol min/aver 0.325! load imb.: force 8.9% pme mesh/force 1.090 Step Time 21395000 42790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57801e+03 2.45866e+04 1.78362e+04 1.95706e+02 3.32624e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60101e+04 -2.18774e+03 -2.59090e+05 6.45398e+02 -1.44099e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58553e+04 -8.82442e+04 7.28460e+05 2.98969e+02 3.26921e+01 Constr. rmsd 3.01242e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21395999 vol min/aver 0.343! load imb.: force 11.7% pme mesh/force 1.052 Step Time 21396000 42792.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41821e+03 2.42618e+04 1.78625e+04 1.99814e+02 3.38724e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59530e+04 -1.97757e+03 -2.59345e+05 6.14799e+02 -1.44626e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58600e+04 -8.87656e+04 7.28460e+05 2.98995e+02 3.91807e+02 Constr. rmsd 2.99628e-06 DD step 21396999 vol min/aver 0.335 load imb.: force 10.9% pme mesh/force 1.115 Step Time 21397000 42794.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49604e+03 2.39011e+04 1.79072e+04 2.10235e+02 3.45561e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60159e+04 -1.34968e+03 -2.60024e+05 6.26799e+02 -1.44760e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52271e+04 -8.95334e+04 7.28659e+05 2.95607e+02 1.86955e+02 Constr. rmsd 2.99809e-06 DD step 21397999 vol min/aver 0.338 load imb.: force 11.4% pme mesh/force 1.103 Step Time 21398000 42796.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38526e+03 2.46212e+04 1.79098e+04 1.69296e+02 3.37753e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60177e+04 -1.99884e+03 -2.59609e+05 6.20728e+02 -1.44507e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51625e+04 -8.93442e+04 7.28738e+05 2.95261e+02 -5.34164e+02 Constr. rmsd 2.87281e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21398999 vol min/aver 0.329! load imb.: force 10.5% pme mesh/force 1.128 Step Time 21399000 42798.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61924e+03 2.38412e+04 1.78284e+04 1.94889e+02 3.37732e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57885e+04 -2.26428e+03 -2.59415e+05 6.43591e+02 -1.45386e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46234e+04 -9.07622e+04 7.28624e+05 2.92376e+02 -1.74701e+02 Constr. rmsd 3.00018e-06 DD step 21399999 vol min/aver 0.325 load imb.: force 11.0% pme mesh/force 1.112 Step Time 21400000 42800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47338e+03 2.40173e+04 1.78518e+04 1.61823e+02 3.40310e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60372e+04 -1.81554e+03 -2.60302e+05 6.50393e+02 -1.45523e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51612e+04 -9.03617e+04 7.28707e+05 2.95255e+02 1.28312e+01 Constr. rmsd 2.89137e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21400999 vol min/aver 0.323! load imb.: force 10.9% pme mesh/force 1.113 Step Time 21401000 42802.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64034e+03 2.41321e+04 1.77572e+04 2.11283e+02 3.44456e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59759e+04 -2.52661e+03 -2.58634e+05 6.38725e+02 -1.44361e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53965e+04 -8.89641e+04 7.28685e+05 2.96514e+02 -3.17438e+02 Constr. rmsd 3.04750e-06 DD step 21401999 vol min/aver 0.337 load imb.: force 11.1% pme mesh/force 1.048 Step Time 21402000 42804.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61998e+03 2.42917e+04 1.77773e+04 2.05690e+02 3.39716e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60707e+04 -2.07697e+03 -2.59182e+05 6.58394e+02 -1.44238e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52338e+04 -8.90040e+04 7.28672e+05 2.95643e+02 -2.96213e+02 Constr. rmsd 3.06105e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21402999 vol min/aver 0.344! load imb.: force 11.2% pme mesh/force 1.086 Step Time 21403000 42806.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51469e+03 2.43425e+04 1.77803e+04 1.81744e+02 3.45941e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60967e+04 -2.51903e+03 -2.59045e+05 6.37533e+02 -1.44551e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52120e+04 -8.93387e+04 7.28765e+05 2.95526e+02 3.59192e+01 Constr. rmsd 3.03268e-06 DD step 21403999 vol min/aver 0.341 load imb.: force 10.1% pme mesh/force 1.083 Step Time 21404000 42808.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62094e+03 2.44122e+04 1.78422e+04 1.68267e+02 3.41700e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61846e+04 -2.29449e+03 -2.58906e+05 6.22678e+02 -1.43933e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49230e+04 -8.90096e+04 7.28917e+05 2.93979e+02 -1.33727e+02 Constr. rmsd 2.92142e-06 DD step 21404999 vol min/aver 0.344 load imb.: force 9.8% pme mesh/force 1.100 Step Time 21405000 42810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70960e+03 2.40460e+04 1.77486e+04 1.75052e+02 3.43204e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60621e+04 -2.52811e+03 -2.58538e+05 6.02978e+02 -1.44290e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58638e+04 -8.84258e+04 7.28910e+05 2.99015e+02 -1.59265e+02 Constr. rmsd 3.11237e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21405999 vol min/aver 0.346! load imb.: force 11.8% pme mesh/force 1.048 Step Time 21406000 42812.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41012e+03 2.46826e+04 1.80332e+04 1.65524e+02 3.36755e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56510e+04 -2.35471e+03 -2.58704e+05 6.59932e+02 -1.44089e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51553e+04 -8.89335e+04 7.28950e+05 2.95223e+02 -8.39383e+01 Constr. rmsd 3.02384e-06 DD step 21406999 vol min/aver 0.357 load imb.: force 12.4% pme mesh/force 1.043 Step Time 21407000 42814.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53618e+03 2.41439e+04 1.80738e+04 2.04913e+02 3.54039e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62077e+04 -2.18468e+03 -2.59100e+05 6.49168e+02 -1.43929e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53536e+04 -8.85751e+04 7.29004e+05 2.96284e+02 4.50288e+02 Constr. rmsd 3.03042e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21407999 vol min/aver 0.359! load imb.: force 12.1% pme mesh/force 1.064 Step Time 21408000 42816.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52696e+03 2.45355e+04 1.77999e+04 1.82517e+02 3.38725e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59296e+04 -2.52832e+03 -2.58468e+05 6.62655e+02 -1.43972e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56226e+04 -8.83492e+04 7.28926e+05 2.97724e+02 -1.75288e+02 Constr. rmsd 3.09270e-06 DD step 21408999 vol min/aver 0.331 load imb.: force 15.2% pme mesh/force 1.110 Step Time 21409000 42818.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53707e+03 2.41535e+04 1.77818e+04 2.09162e+02 3.44633e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60340e+04 -2.34667e+03 -2.59198e+05 6.01312e+02 -1.44781e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54411e+04 -8.93403e+04 7.28829e+05 2.96752e+02 -1.71023e+02 Constr. rmsd 3.06671e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21409999 vol min/aver 0.351! load imb.: force 12.3% pme mesh/force 1.089 Step Time 21410000 42820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51978e+03 2.42934e+04 1.77319e+04 1.33448e+02 3.37994e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57871e+04 -2.49468e+03 -2.58868e+05 6.46210e+02 -1.44871e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53201e+04 -8.95510e+04 7.28992e+05 2.96105e+02 -1.82644e+02 Constr. rmsd 3.12341e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21410999 vol min/aver 0.340! load imb.: force 13.2% pme mesh/force 1.126 Step Time 21411000 42822.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53099e+03 2.46081e+04 1.77241e+04 2.12741e+02 3.49931e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61607e+04 -2.79084e+03 -2.58080e+05 6.28901e+02 -1.43506e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56484e+04 -8.78580e+04 7.29081e+05 2.97862e+02 1.65791e+01 Constr. rmsd 2.97190e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21411999 vol min/aver 0.362! load imb.: force 12.3% pme mesh/force 1.111 Step Time 21412000 42824.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68197e+03 2.43157e+04 1.79359e+04 1.49431e+02 3.43277e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59427e+04 -1.71406e+03 -2.58975e+05 6.33525e+02 -1.43598e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60627e+04 -8.75349e+04 7.29048e+05 3.00080e+02 -3.02077e+01 Constr. rmsd 2.95591e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21412999 vol min/aver 0.352! load imb.: force 9.6% pme mesh/force 1.116 Step Time 21413000 42826.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59091e+03 2.43340e+04 1.77834e+04 1.76044e+02 3.34016e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60372e+04 -2.51894e+03 -2.57834e+05 6.28386e+02 -1.43462e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58460e+04 -8.76164e+04 7.28868e+05 2.98920e+02 -2.73533e+02 Constr. rmsd 2.93212e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21413999 vol min/aver 0.345! load imb.: force 8.4% pme mesh/force 1.067 Step Time 21414000 42828.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61227e+03 2.42807e+04 1.78395e+04 1.97536e+02 3.40560e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60340e+04 -1.62929e+03 -2.58990e+05 5.92540e+02 -1.43657e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54035e+04 -8.82532e+04 7.29011e+05 2.96551e+02 -2.38827e+02 Constr. rmsd 2.98807e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21414999 vol min/aver 0.372! load imb.: force 8.9% pme mesh/force 1.094 Step Time 21415000 42830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39271e+03 2.44733e+04 1.78916e+04 1.59047e+02 3.39799e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57586e+04 -1.97703e+03 -2.59337e+05 6.70820e+02 -1.44570e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47240e+04 -8.98463e+04 7.29133e+05 2.92914e+02 5.20775e+01 Constr. rmsd 2.94273e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21415999 vol min/aver 0.356! load imb.: force 11.5% pme mesh/force 1.134 Step Time 21416000 42832.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58280e+03 2.44434e+04 1.80888e+04 1.57961e+02 3.45071e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59796e+04 -2.44062e+03 -2.58800e+05 6.51363e+02 -1.43886e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47362e+04 -8.91502e+04 7.29202e+05 2.92980e+02 9.50268e+01 Constr. rmsd 3.00242e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21416999 vol min/aver 0.330! load imb.: force 12.9% pme mesh/force 1.098 Step Time 21417000 42834.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56079e+03 2.43275e+04 1.78587e+04 1.92755e+02 3.42426e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58720e+04 -2.21209e+03 -2.58854e+05 6.73490e+02 -1.44156e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51775e+04 -8.89789e+04 7.29180e+05 2.95342e+02 -4.30458e+02 Constr. rmsd 3.00426e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21417999 vol min/aver 0.348! load imb.: force 10.4% pme mesh/force 1.084 Step Time 21418000 42836.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41740e+03 2.41670e+04 1.79335e+04 1.87561e+02 3.46066e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59699e+04 -2.12831e+03 -2.59202e+05 6.22208e+02 -1.44572e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48090e+04 -8.97627e+04 7.29191e+05 2.93369e+02 -2.15143e+02 Constr. rmsd 3.08667e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21418999 vol min/aver 0.344! load imb.: force 14.2% pme mesh/force 1.103 Step Time 21419000 42838.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40901e+03 2.42832e+04 1.80595e+04 1.84491e+02 3.42323e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60468e+04 -1.98521e+03 -2.59195e+05 6.47503e+02 -1.44126e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51812e+04 -8.89453e+04 7.29417e+05 2.95362e+02 3.41275e+02 Constr. rmsd 3.09217e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21419999 vol min/aver 0.353! load imb.: force 10.0% pme mesh/force 1.114 Step Time 21420000 42840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50097e+03 2.43569e+04 1.81593e+04 2.07243e+02 3.56556e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61593e+04 -3.09772e+03 -2.58149e+05 6.18381e+02 -1.43680e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58668e+04 -8.78127e+04 7.29457e+05 2.99031e+02 -3.80026e+01 Constr. rmsd 2.96731e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21420999 vol min/aver 0.355! load imb.: force 12.2% pme mesh/force 1.054 Step Time 21421000 42842.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48344e+03 2.45588e+04 1.78375e+04 1.63770e+02 3.41078e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58576e+04 -2.85534e+03 -2.57871e+05 6.32707e+02 -1.43781e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50665e+04 -8.87149e+04 7.29556e+05 2.94748e+02 -1.41158e+01 Constr. rmsd 3.01882e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21421999 vol min/aver 0.350! load imb.: force 11.0% pme mesh/force 1.089 Step Time 21422000 42844.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52540e+03 2.41913e+04 1.79186e+04 1.94871e+02 3.52775e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60247e+04 -2.55822e+03 -2.59165e+05 5.95296e+02 -1.44745e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49622e+04 -8.97828e+04 7.29586e+05 2.94189e+02 2.40653e+01 Constr. rmsd 3.06514e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21422999 vol min/aver 0.371! load imb.: force 10.0% pme mesh/force 1.117 Step Time 21423000 42846.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66942e+03 2.45845e+04 1.78810e+04 1.86770e+02 3.51213e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60766e+04 -2.18393e+03 -2.59151e+05 6.24593e+02 -1.43800e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50914e+04 -8.87088e+04 7.29618e+05 2.94881e+02 1.66915e+02 Constr. rmsd 2.96743e-06 DD step 21423999 vol min/aver 0.364 load imb.: force 14.2% pme mesh/force 1.100 Step Time 21424000 42848.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46251e+03 2.45372e+04 1.78839e+04 2.06598e+02 3.59555e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61370e+04 -2.35011e+03 -2.58820e+05 6.67351e+02 -1.43680e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48408e+04 -8.88387e+04 7.29661e+05 2.93539e+02 3.22691e+02 Constr. rmsd 2.94426e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21424999 vol min/aver 0.359! load imb.: force 9.7% pme mesh/force 1.108 Step Time 21425000 42850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49493e+03 2.43507e+04 1.80516e+04 2.17690e+02 3.59141e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61616e+04 -2.74335e+03 -2.58327e+05 6.04403e+02 -1.43598e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54611e+04 -8.81370e+04 7.29744e+05 2.96859e+02 6.00309e+02 Constr. rmsd 2.88957e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21425999 vol min/aver 0.374! load imb.: force 9.2% pme mesh/force 1.093 Step Time 21426000 42852.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50126e+03 2.43483e+04 1.81035e+04 1.60363e+02 3.42604e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60574e+04 -2.76445e+03 -2.58035e+05 6.40107e+02 -1.43562e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52891e+04 -8.82730e+04 7.29665e+05 2.95939e+02 -2.52597e+02 Constr. rmsd 2.94671e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21426999 vol min/aver 0.341! load imb.: force 10.9% pme mesh/force 1.120 Step Time 21427000 42854.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39311e+03 2.41717e+04 1.80059e+04 1.79665e+02 3.45807e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59783e+04 -2.30511e+03 -2.58707e+05 6.68162e+02 -1.44157e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54930e+04 -8.86639e+04 7.29485e+05 2.97030e+02 3.51827e+01 Constr. rmsd 3.03810e-06 DD step 21427999 vol min/aver 0.374 load imb.: force 10.7% pme mesh/force 1.130 Step Time 21428000 42856.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39362e+03 2.42868e+04 1.79206e+04 1.83291e+02 3.45635e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61334e+04 -1.75804e+03 -2.59663e+05 6.40634e+02 -1.44406e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56413e+04 -8.87651e+04 7.29578e+05 2.97824e+02 9.25086e+01 Constr. rmsd 2.98280e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21428999 vol min/aver 0.364! load imb.: force 8.8% pme mesh/force 1.096 Step Time 21429000 42858.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46813e+03 2.41268e+04 1.79962e+04 2.32019e+02 3.45353e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58915e+04 -2.20636e+03 -2.58900e+05 6.37520e+02 -1.44301e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58068e+04 -8.84942e+04 7.29549e+05 2.98710e+02 -1.68590e+02 Constr. rmsd 3.01951e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21429999 vol min/aver 0.358! load imb.: force 11.0% pme mesh/force 1.149 Step Time 21430000 42860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43088e+03 2.42115e+04 1.79524e+04 2.54061e+02 3.44467e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58374e+04 -2.61421e+03 -2.58271e+05 6.19843e+02 -1.44134e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48253e+04 -8.93091e+04 7.29612e+05 2.93456e+02 6.00190e+01 Constr. rmsd 2.94966e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21430999 vol min/aver 0.352! load imb.: force 10.3% pme mesh/force 1.094 Step Time 21431000 42862.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36651e+03 2.46474e+04 1.79536e+04 2.04918e+02 3.34024e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58404e+04 -1.84819e+03 -2.59175e+05 6.25642e+02 -1.44044e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54880e+04 -8.85562e+04 7.29716e+05 2.97004e+02 2.63549e+02 Constr. rmsd 3.14322e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21431999 vol min/aver 0.376! load imb.: force 10.6% pme mesh/force 1.090 Step Time 21432000 42864.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56065e+03 2.39101e+04 1.79326e+04 1.69874e+02 3.39212e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57056e+04 -2.48477e+03 -2.59195e+05 6.42407e+02 -1.45366e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53084e+04 -9.00576e+04 7.29758e+05 2.96043e+02 -6.84178e+02 Constr. rmsd 3.18976e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21432999 vol min/aver 0.354! load imb.: force 9.0% pme mesh/force 1.068 Step Time 21433000 42866.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40772e+03 2.44548e+04 1.80409e+04 1.57775e+02 3.39998e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58385e+04 -2.36771e+03 -2.58677e+05 6.03345e+02 -1.44141e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57313e+04 -8.84100e+04 7.29865e+05 2.98306e+02 1.31475e+01 Constr. rmsd 2.99031e-06 DD step 21433999 vol min/aver 0.367 load imb.: force 15.3% pme mesh/force 1.086 Step Time 21434000 42868.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41510e+03 2.44085e+04 1.79498e+04 1.65391e+02 3.36126e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60707e+04 -1.80453e+03 -2.59505e+05 6.37770e+02 -1.44301e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56953e+04 -8.86056e+04 7.29856e+05 2.98113e+02 -2.62950e+01 Constr. rmsd 3.01793e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21434999 vol min/aver 0.367! load imb.: force 8.2% pme mesh/force 1.107 Step Time 21435000 42870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55505e+03 2.44931e+04 1.80606e+04 1.99510e+02 3.41621e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59871e+04 -1.46078e+03 -2.59890e+05 6.25305e+02 -1.44014e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45703e+04 -8.94432e+04 7.29887e+05 2.92092e+02 8.39644e+01 Constr. rmsd 2.89457e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21435999 vol min/aver 0.363! load imb.: force 10.2% pme mesh/force 1.079 Step Time 21436000 42872.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33475e+03 2.41955e+04 1.80110e+04 1.93963e+02 3.42484e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61128e+04 -1.99907e+03 -2.60044e+05 6.44529e+02 -1.45125e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51116e+04 -9.00138e+04 7.29848e+05 2.94989e+02 2.14970e+02 Constr. rmsd 3.04285e-06 DD step 21436999 vol min/aver 0.356 load imb.: force 8.4% pme mesh/force 1.096 Step Time 21437000 42874.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49454e+03 2.41238e+04 1.79544e+04 1.55060e+02 3.42909e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62483e+04 -2.32083e+03 -2.60040e+05 6.07385e+02 -1.45348e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43781e+04 -9.09700e+04 7.29897e+05 2.91063e+02 -5.42573e+02 Constr. rmsd 2.85142e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21437999 vol min/aver 0.371! load imb.: force 9.7% pme mesh/force 1.125 Step Time 21438000 42876.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68158e+03 2.37268e+04 1.78463e+04 1.83294e+02 3.36841e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61213e+04 -1.98026e+03 -2.59678e+05 6.24834e+02 -1.45106e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51550e+04 -8.99511e+04 7.29935e+05 2.95221e+02 -2.81631e+02 Constr. rmsd 2.97512e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21438999 vol min/aver 0.356! load imb.: force 11.3% pme mesh/force 1.111 Step Time 21439000 42878.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57607e+03 2.42283e+04 1.80323e+04 1.85464e+02 3.46545e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62307e+04 -2.29010e+03 -2.59836e+05 6.27775e+02 -1.44780e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52671e+04 -8.95126e+04 7.30047e+05 2.95821e+02 -2.53209e+02 Constr. rmsd 3.11142e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21439999 vol min/aver 0.361! load imb.: force 8.0% pme mesh/force 1.079 Step Time 21440000 42880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53805e+03 2.46112e+04 1.80224e+04 1.48405e+02 3.41827e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61584e+04 -2.08975e+03 -2.59364e+05 6.06410e+02 -1.43951e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56938e+04 -8.82573e+04 7.30090e+05 2.98105e+02 3.34118e+02 Constr. rmsd 3.00135e-06 DD step 21440999 vol min/aver 0.362 load imb.: force 9.7% pme mesh/force 1.114 Step Time 21441000 42882.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46347e+03 2.42552e+04 1.79627e+04 1.96530e+02 3.44803e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58448e+04 -2.41670e+03 -2.58622e+05 7.00250e+02 -1.44168e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50087e+04 -8.91595e+04 7.30044e+05 2.94438e+02 -9.79977e+01 Constr. rmsd 3.14016e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21441999 vol min/aver 0.358! load imb.: force 13.4% pme mesh/force 1.119 Step Time 21442000 42884.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66855e+03 2.42105e+04 1.80084e+04 1.73743e+02 3.41568e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60562e+04 -2.12063e+03 -2.59231e+05 5.99108e+02 -1.44219e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53483e+04 -8.88707e+04 7.30099e+05 2.96256e+02 1.49634e+02 Constr. rmsd 2.98646e-06 DD step 21442999 vol min/aver 0.340 load imb.: force 12.9% pme mesh/force 1.057 Step Time 21443000 42886.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48212e+03 2.42836e+04 1.81095e+04 2.01961e+02 3.48754e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60420e+04 -2.35991e+03 -2.58383e+05 6.36252e+02 -1.43500e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59086e+04 -8.75915e+04 7.30167e+05 2.99255e+02 4.19779e+02 Constr. rmsd 3.07634e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21443999 vol min/aver 0.360! load imb.: force 11.8% pme mesh/force 1.072 Step Time 21444000 42888.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40213e+03 2.41785e+04 1.80436e+04 1.69319e+02 3.50076e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58971e+04 -2.15430e+03 -2.59267e+05 6.94455e+02 -1.44536e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60885e+04 -8.84472e+04 7.30084e+05 3.00218e+02 2.03042e+02 Constr. rmsd 3.05263e-06 DD step 21444999 vol min/aver 0.343 load imb.: force 10.0% pme mesh/force 1.103 Step Time 21445000 42890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54870e+03 2.44268e+04 1.79902e+04 1.58485e+02 3.39255e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58301e+04 -2.19827e+03 -2.58755e+05 6.29906e+02 -1.43976e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49566e+04 -8.90199e+04 7.30296e+05 2.94159e+02 4.18662e+02 Constr. rmsd 3.00230e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21445999 vol min/aver 0.355! load imb.: force 9.8% pme mesh/force 1.067 Step Time 21446000 42892.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42773e+03 2.42113e+04 1.80959e+04 1.72064e+02 3.41269e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60143e+04 -2.48634e+03 -2.59082e+05 5.90899e+02 -1.44643e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52806e+04 -8.93629e+04 7.30302e+05 2.95893e+02 -2.43648e+02 Constr. rmsd 3.20683e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21446999 vol min/aver 0.353! load imb.: force 12.4% pme mesh/force 1.129 Step Time 21447000 42894.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56912e+03 2.45230e+04 1.78516e+04 2.00082e+02 3.36254e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58143e+04 -1.85008e+03 -2.59851e+05 6.12198e+02 -1.44768e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52810e+04 -8.94873e+04 7.30481e+05 2.95895e+02 -1.41160e+02 Constr. rmsd 3.03176e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21447999 vol min/aver 0.362! load imb.: force 11.7% pme mesh/force 1.060 Step Time 21448000 42896.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42590e+03 2.42722e+04 1.78896e+04 2.29367e+02 3.53687e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59529e+04 -2.66248e+03 -2.58553e+05 6.22066e+02 -1.44286e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56429e+04 -8.86433e+04 7.30484e+05 2.97833e+02 4.19466e+01 Constr. rmsd 2.99849e-06 DD step 21448999 vol min/aver 0.343 load imb.: force 14.1% pme mesh/force 1.069 Step Time 21449000 42898.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66189e+03 2.42784e+04 1.80381e+04 2.07782e+02 3.48961e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60813e+04 -1.75421e+03 -2.59597e+05 6.34904e+02 -1.43959e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55618e+04 -8.83976e+04 7.30455e+05 2.97398e+02 1.86918e+02 Constr. rmsd 3.03553e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21449999 vol min/aver 0.359! load imb.: force 9.3% pme mesh/force 1.067 Step Time 21450000 42900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43486e+03 2.42264e+04 1.79023e+04 1.95767e+02 3.49558e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61159e+04 -2.88138e+03 -2.58813e+05 6.27059e+02 -1.44697e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58836e+04 -8.88135e+04 7.30439e+05 2.99121e+02 -1.03487e+02 Constr. rmsd 3.04295e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21450999 vol min/aver 0.372! load imb.: force 16.1% pme mesh/force 1.019 Step Time 21451000 42902.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45617e+03 2.44829e+04 1.79005e+04 1.65662e+02 3.50429e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61020e+04 -2.23194e+03 -2.58746e+05 6.38678e+02 -1.43728e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53235e+04 -8.84046e+04 7.30410e+05 2.96123e+02 6.37098e+01 Constr. rmsd 3.05460e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21451999 vol min/aver 0.355! load imb.: force 18.6% pme mesh/force 1.049 Step Time 21452000 42904.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59421e+03 2.45087e+04 1.78001e+04 2.16823e+02 3.41649e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58705e+04 -2.11971e+03 -2.58664e+05 6.21067e+02 -1.43756e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52283e+04 -8.85273e+04 7.30467e+05 2.95614e+02 -3.42843e+02 Constr. rmsd 3.08984e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21452999 vol min/aver 0.367! load imb.: force 8.9% pme mesh/force 1.085 Step Time 21453000 42906.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45877e+03 2.45966e+04 1.79693e+04 1.59268e+02 3.42251e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62189e+04 -2.62734e+03 -2.58887e+05 6.22998e+02 -1.44066e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53950e+04 -8.86707e+04 7.30617e+05 2.96506e+02 -2.66231e+02 Constr. rmsd 2.91152e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21453999 vol min/aver 0.356! load imb.: force 9.7% pme mesh/force 1.052 Step Time 21454000 42908.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55690e+03 2.45743e+04 1.78941e+04 1.59468e+02 3.31988e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57555e+04 -1.95952e+03 -2.59318e+05 5.99078e+02 -1.44418e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54648e+04 -8.89534e+04 7.30652e+05 2.96879e+02 1.48686e+02 Constr. rmsd 3.01811e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21454999 vol min/aver 0.360! load imb.: force 9.9% pme mesh/force 1.091 Step Time 21455000 42910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55686e+03 2.48908e+04 1.79159e+04 1.73487e+02 3.43511e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58001e+04 -1.71976e+03 -2.59713e+05 6.39505e+02 -1.44021e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48544e+04 -8.91671e+04 7.30702e+05 2.93612e+02 4.02609e+01 Constr. rmsd 2.93207e-06 DD step 21455999 vol min/aver 0.357 load imb.: force 7.8% pme mesh/force 1.070 Step Time 21456000 42912.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41242e+03 2.44145e+04 1.78003e+04 1.83793e+02 3.37039e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58803e+04 -2.43779e+03 -2.59064e+05 5.99786e+02 -1.44840e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49601e+04 -8.98800e+04 7.30733e+05 2.94178e+02 -7.80332e+01 Constr. rmsd 3.06263e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21456999 vol min/aver 0.353! load imb.: force 11.0% pme mesh/force 1.077 Step Time 21457000 42914.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43366e+03 2.40235e+04 1.79338e+04 1.58973e+02 3.53721e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61237e+04 -2.27856e+03 -2.59789e+05 6.02802e+02 -1.45254e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53468e+04 -8.99073e+04 7.30852e+05 2.96248e+02 -2.95929e-01 Constr. rmsd 2.80384e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21457999 vol min/aver 0.361! load imb.: force 11.9% pme mesh/force 1.054 Step Time 21458000 42916.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46247e+03 2.43802e+04 1.79589e+04 1.97940e+02 3.41583e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60448e+04 -1.45137e+03 -2.59509e+05 5.97876e+02 -1.43902e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47395e+04 -8.91627e+04 7.30757e+05 2.92997e+02 1.89789e+02 Constr. rmsd 2.99543e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21458999 vol min/aver 0.359! load imb.: force 11.7% pme mesh/force 1.048 Step Time 21459000 42918.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56945e+03 2.45479e+04 1.78535e+04 1.91587e+02 3.46403e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58817e+04 -2.30826e+03 -2.58749e+05 6.48125e+02 -1.43901e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58287e+04 -8.80725e+04 7.30779e+05 2.98827e+02 1.46777e+02 Constr. rmsd 3.15934e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21459999 vol min/aver 0.361! load imb.: force 10.9% pme mesh/force 1.087 Step Time 21460000 42920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69430e+03 2.41733e+04 1.80528e+04 1.86666e+02 3.45369e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61269e+04 -1.97503e+03 -2.58841e+05 6.54523e+02 -1.43474e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59081e+04 -8.75655e+04 7.30653e+05 2.99253e+02 -1.64247e+02 Constr. rmsd 2.97164e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21460999 vol min/aver 0.341! load imb.: force 11.1% pme mesh/force 1.060 Step Time 21461000 42922.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64977e+03 2.43839e+04 1.78211e+04 1.85855e+02 3.40811e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60171e+04 -2.23996e+03 -2.58616e+05 6.16303e+02 -1.43773e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56928e+04 -8.80806e+04 7.30809e+05 2.98100e+02 -1.08126e+02 Constr. rmsd 3.12560e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21461999 vol min/aver 0.342! load imb.: force 12.1% pme mesh/force 1.066 Step Time 21462000 42924.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57187e+03 2.42579e+04 1.76682e+04 2.37876e+02 3.35389e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61693e+04 -2.94743e+03 -2.58018e+05 6.65618e+02 -1.44041e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55701e+04 -8.84711e+04 7.30821e+05 2.97443e+02 -4.17802e+02 Constr. rmsd 3.02716e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21462999 vol min/aver 0.367! load imb.: force 10.2% pme mesh/force 1.085 Step Time 21463000 42926.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65392e+03 2.45553e+04 1.78920e+04 1.54543e+02 3.41111e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60786e+04 -1.72796e+03 -2.59541e+05 5.95134e+02 -1.43928e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57761e+04 -8.81520e+04 7.31013e+05 2.98546e+02 -1.04493e+02 Constr. rmsd 3.03681e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21463999 vol min/aver 0.352! load imb.: force 13.6% pme mesh/force 1.070 Step Time 21464000 42928.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33766e+03 2.41943e+04 1.78179e+04 1.91879e+02 3.34645e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60667e+04 -1.50411e+03 -2.59967e+05 6.34866e+02 -1.44881e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51239e+04 -8.97574e+04 7.30920e+05 2.95055e+02 -1.08920e+02 Constr. rmsd 2.90204e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21464999 vol min/aver 0.371! load imb.: force 10.9% pme mesh/force 1.092 Step Time 21465000 42930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41713e+03 2.42726e+04 1.77458e+04 2.16220e+02 3.36896e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59554e+04 -1.78823e+03 -2.59133e+05 6.03176e+02 -1.44342e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49069e+04 -8.94353e+04 7.31180e+05 2.93893e+02 1.83476e+02 Constr. rmsd 2.98248e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21465999 vol min/aver 0.360! load imb.: force 9.7% pme mesh/force 1.077 Step Time 21466000 42932.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35110e+03 2.41602e+04 1.79215e+04 1.84799e+02 3.43697e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60097e+04 -2.44665e+03 -2.59122e+05 6.47116e+02 -1.44858e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51581e+04 -8.96996e+04 7.31065e+05 2.95238e+02 6.18700e+01 Constr. rmsd 3.08268e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21466999 vol min/aver 0.374! load imb.: force 9.4% pme mesh/force 1.099 Step Time 21467000 42934.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49611e+03 2.40518e+04 1.78732e+04 2.03934e+02 3.38387e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60541e+04 -1.96370e+03 -2.59815e+05 6.14998e+02 -1.45100e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48428e+04 -9.02576e+04 7.31014e+05 2.93550e+02 2.41702e+02 Constr. rmsd 3.03470e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21467999 vol min/aver 0.365! load imb.: force 10.0% pme mesh/force 1.054 Step Time 21468000 42936.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63971e+03 2.45915e+04 1.79728e+04 2.35854e+02 3.42518e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59801e+04 -2.80393e+03 -2.57909e+05 6.30476e+02 -1.43237e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54122e+04 -8.78250e+04 7.31071e+05 2.96598e+02 -1.25938e+02 Constr. rmsd 3.02025e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21468999 vol min/aver 0.339! load imb.: force 11.3% pme mesh/force 1.047 Step Time 21469000 42938.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44528e+03 2.39795e+04 1.77324e+04 1.77938e+02 3.43816e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62319e+04 -1.96336e+03 -2.59025e+05 6.23003e+02 -1.44360e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53468e+04 -8.90130e+04 7.31168e+05 2.96248e+02 -1.69871e+02 Constr. rmsd 2.97702e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21469999 vol min/aver 0.343! load imb.: force 10.9% pme mesh/force 1.054 Step Time 21470000 42940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40556e+03 2.45968e+04 1.77367e+04 1.64036e+02 3.53246e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61792e+04 -1.88019e+03 -2.59170e+05 6.65708e+02 -1.43769e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53372e+04 -8.84321e+04 7.31238e+05 2.96197e+02 9.70094e+01 Constr. rmsd 2.90800e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21470999 vol min/aver 0.348! load imb.: force 9.3% pme mesh/force 1.037 Step Time 21471000 42942.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59766e+03 2.40138e+04 1.76571e+04 1.96757e+02 3.37639e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59724e+04 -2.19009e+03 -2.59456e+05 6.44575e+02 -1.45187e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54998e+04 -8.96873e+04 7.31296e+05 2.97067e+02 -1.88925e+02 Constr. rmsd 3.04495e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21471999 vol min/aver 0.371! load imb.: force 9.3% pme mesh/force 1.086 Step Time 21472000 42944.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64019e+03 2.43983e+04 1.79094e+04 1.74517e+02 3.30782e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62810e+04 -2.69150e+03 -2.58390e+05 6.12559e+02 -1.43758e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58834e+04 -8.78747e+04 7.31341e+05 2.99120e+02 -6.71757e+02 Constr. rmsd 2.99905e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21472999 vol min/aver 0.356! load imb.: force 14.5% pme mesh/force 1.075 Step Time 21473000 42946.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48014e+03 2.43416e+04 1.79564e+04 1.34207e+02 3.44229e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60155e+04 -2.34002e+03 -2.59021e+05 6.23501e+02 -1.44368e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58295e+04 -8.85382e+04 7.31372e+05 2.98832e+02 6.77372e+01 Constr. rmsd 3.01553e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21473999 vol min/aver 0.367! load imb.: force 9.2% pme mesh/force 1.088 Step Time 21474000 42948.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53964e+03 2.46297e+04 1.78740e+04 1.49273e+02 3.38173e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59388e+04 -2.93342e+03 -2.58206e+05 6.35520e+02 -1.43991e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59343e+04 -8.80566e+04 7.31366e+05 2.99393e+02 -1.98758e+02 Constr. rmsd 3.11633e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21474999 vol min/aver 0.340! load imb.: force 13.7% pme mesh/force 1.057 Step Time 21475000 42950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45523e+03 2.45827e+04 1.79150e+04 1.66958e+02 3.38624e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61662e+04 -2.51109e+03 -2.58575e+05 6.25350e+02 -1.43788e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51325e+04 -8.86560e+04 7.31411e+05 2.95101e+02 -1.51463e+02 Constr. rmsd 2.97475e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21475999 vol min/aver 0.358! load imb.: force 12.9% pme mesh/force 1.093 Step Time 21476000 42952.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32145e+03 2.41081e+04 1.78531e+04 1.91769e+02 3.48523e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61961e+04 -2.19545e+03 -2.59640e+05 6.29314e+02 -1.45051e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50835e+04 -8.99671e+04 7.31432e+05 2.94839e+02 3.58426e+00 Constr. rmsd 3.03109e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21476999 vol min/aver 0.348! load imb.: force 8.8% pme mesh/force 1.097 Step Time 21477000 42954.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47495e+03 2.42576e+04 1.78382e+04 2.17910e+02 3.45908e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63301e+04 -2.54474e+03 -2.58950e+05 6.22863e+02 -1.44294e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53638e+04 -8.89307e+04 7.31497e+05 2.96339e+02 1.68635e+01 Constr. rmsd 3.16980e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21477999 vol min/aver 0.354! load imb.: force 9.6% pme mesh/force 1.093 Step Time 21478000 42956.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54577e+03 2.44353e+04 1.81269e+04 1.97333e+02 3.44899e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58823e+04 -2.33985e+03 -2.58466e+05 6.41271e+02 -1.43528e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56411e+04 -8.78870e+04 7.31536e+05 2.97823e+02 -2.18261e+02 Constr. rmsd 3.11308e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21478999 vol min/aver 0.363! load imb.: force 9.4% pme mesh/force 1.073 Step Time 21479000 42958.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58203e+03 2.43089e+04 1.78589e+04 1.76331e+02 3.45079e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61240e+04 -2.43922e+03 -2.58716e+05 6.01208e+02 -1.44053e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50785e+04 -8.89748e+04 7.31615e+05 2.94812e+02 2.25487e+01 Constr. rmsd 3.07387e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21479999 vol min/aver 0.357! load imb.: force 10.7% pme mesh/force 1.123 Step Time 21480000 42960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38713e+03 2.41101e+04 1.78817e+04 1.79033e+02 3.39049e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63528e+04 -2.22434e+03 -2.58904e+05 5.85308e+02 -1.44241e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63752e+04 -8.78662e+04 7.31405e+05 3.01753e+02 8.36549e+01 Constr. rmsd 3.09887e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21480999 vol min/aver 0.354! load imb.: force 10.7% pme mesh/force 1.097 Step Time 21481000 42962.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60075e+03 2.41073e+04 1.79718e+04 2.00257e+02 3.36175e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60384e+04 -2.51780e+03 -2.59083e+05 6.00241e+02 -1.44721e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51298e+04 -8.95910e+04 7.31758e+05 2.95086e+02 -3.06818e+02 Constr. rmsd 2.76977e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21481999 vol min/aver 0.336! load imb.: force 10.6% pme mesh/force 1.099 Step Time 21482000 42964.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42335e+03 2.39059e+04 1.79081e+04 1.96150e+02 3.43492e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64309e+04 -2.55327e+03 -2.59183e+05 6.32834e+02 -1.44804e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49174e+04 -8.98867e+04 7.31611e+05 2.93949e+02 -5.99401e+02 Constr. rmsd 3.12639e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21482999 vol min/aver 0.358! load imb.: force 10.6% pme mesh/force 1.079 Step Time 21483000 42966.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36620e+03 2.40524e+04 1.78807e+04 1.53083e+02 3.59786e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62869e+04 -2.38666e+03 -2.59819e+05 6.35336e+02 -1.45233e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52017e+04 -9.00316e+04 7.31824e+05 2.95471e+02 4.29247e+02 Constr. rmsd 3.04045e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21483999 vol min/aver 0.347! load imb.: force 10.5% pme mesh/force 1.081 Step Time 21484000 42968.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50835e+03 2.42982e+04 1.79877e+04 1.51439e+02 3.36514e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61143e+04 -2.62548e+03 -2.58840e+05 6.46515e+02 -1.44393e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47199e+04 -8.96735e+04 7.31736e+05 2.92893e+02 -3.51964e+02 Constr. rmsd 3.00836e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21484999 vol min/aver 0.337! load imb.: force 13.1% pme mesh/force 1.089 Step Time 21485000 42970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50843e+03 2.42698e+04 1.80636e+04 2.29673e+02 3.43048e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61343e+04 -2.62285e+03 -2.59314e+05 6.36953e+02 -1.44664e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54696e+04 -8.91942e+04 7.31817e+05 2.96905e+02 -2.99564e+02 Constr. rmsd 2.98609e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21485999 vol min/aver 0.343! load imb.: force 8.9% pme mesh/force 1.055 Step Time 21486000 42972.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39102e+03 2.43073e+04 1.77125e+04 1.60536e+02 3.40688e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62590e+04 -2.14483e+03 -2.60020e+05 6.23302e+02 -1.45305e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46169e+04 -9.06878e+04 7.31900e+05 2.92341e+02 5.71670e+02 Constr. rmsd 2.85481e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21486999 vol min/aver 0.349! load imb.: force 9.1% pme mesh/force 1.090 Step Time 21487000 42974.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52555e+03 2.43662e+04 1.78297e+04 2.26649e+02 3.48009e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64622e+04 -2.45407e+03 -2.59912e+05 5.95286e+02 -1.44881e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46329e+04 -9.02478e+04 7.31978e+05 2.92426e+02 -1.24748e+01 Constr. rmsd 3.15433e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21487999 vol min/aver 0.327! load imb.: force 9.2% pme mesh/force 1.105 Step Time 21488000 42976.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42052e+03 2.38956e+04 1.78255e+04 2.01070e+02 3.43365e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62819e+04 -1.72111e+03 -2.59851e+05 5.98630e+02 -1.44915e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.66070e+04 -8.83084e+04 7.32063e+05 3.02993e+02 1.83333e+02 Constr. rmsd 2.94317e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21488999 vol min/aver 0.354! load imb.: force 9.1% pme mesh/force 1.100 Step Time 21489000 42978.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44330e+03 2.42713e+04 1.79408e+04 2.14229e+02 3.56123e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64721e+04 -2.85900e+03 -2.58847e+05 6.31464e+02 -1.44172e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49023e+04 -8.92695e+04 7.31883e+05 2.93869e+02 -2.00626e+02 Constr. rmsd 3.00073e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21489999 vol min/aver 0.339! load imb.: force 13.1% pme mesh/force 1.079 Step Time 21490000 42980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49955e+03 2.45959e+04 1.79789e+04 1.92577e+02 3.40461e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63546e+04 -2.30903e+03 -2.59461e+05 6.17812e+02 -1.44126e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56698e+04 -8.84564e+04 7.31990e+05 2.97977e+02 -7.35629e+01 Constr. rmsd 2.98750e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21490999 vol min/aver 0.350! load imb.: force 10.6% pme mesh/force 1.062 Step Time 21491000 42982.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37865e+03 2.41995e+04 1.80411e+04 1.81976e+02 3.51728e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61953e+04 -2.88388e+03 -2.58127e+05 6.22714e+02 -1.43874e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57795e+04 -8.80946e+04 7.32054e+05 2.98564e+02 1.89872e+01 Constr. rmsd 3.15372e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21491999 vol min/aver 0.362! load imb.: force 11.5% pme mesh/force 1.055 Step Time 21492000 42984.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53045e+03 2.40546e+04 1.77339e+04 1.50864e+02 3.38435e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63055e+04 -1.79814e+03 -2.59759e+05 6.69366e+02 -1.44728e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52598e+04 -8.94688e+04 7.31987e+05 2.95782e+02 -1.49595e+02 Constr. rmsd 3.07432e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21492999 vol min/aver 0.356! load imb.: force 9.6% pme mesh/force 1.112 Step Time 21493000 42986.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56986e+03 2.46658e+04 1.78241e+04 1.94777e+02 3.43029e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61713e+04 -2.50215e+03 -2.59130e+05 6.21250e+02 -1.44154e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53123e+04 -8.88422e+04 7.32116e+05 2.96063e+02 -4.89617e+02 Constr. rmsd 2.91454e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21493999 vol min/aver 0.352! load imb.: force 10.5% pme mesh/force 1.056 Step Time 21494000 42988.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45747e+03 2.41548e+04 1.76544e+04 1.92275e+02 3.40596e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64428e+04 -1.58203e+03 -2.59847e+05 5.78895e+02 -1.44543e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51636e+04 -8.93793e+04 7.32213e+05 2.95267e+02 4.45107e+02 Constr. rmsd 2.94088e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21494999 vol min/aver 0.351! load imb.: force 11.1% pme mesh/force 1.080 Step Time 21495000 42990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49898e+03 2.41035e+04 1.78833e+04 1.86583e+02 3.40359e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63164e+04 -2.18097e+03 -2.59060e+05 6.06245e+02 -1.44242e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48402e+04 -8.94019e+04 7.32197e+05 2.93536e+02 -1.86964e+00 Constr. rmsd 2.83887e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21495999 vol min/aver 0.350! load imb.: force 12.8% pme mesh/force 1.104 Step Time 21496000 42992.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63402e+03 2.43359e+04 1.78113e+04 2.16801e+02 3.36693e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64411e+04 -2.17645e+03 -2.59211e+05 5.78551e+02 -1.44003e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58438e+04 -8.81596e+04 7.32144e+05 2.98908e+02 3.51976e+00 Constr. rmsd 3.08833e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21496999 vol min/aver 0.331! load imb.: force 11.7% pme mesh/force 1.036 Step Time 21497000 42994.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59193e+03 2.45631e+04 1.78343e+04 1.73826e+02 3.48665e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62956e+04 -2.42926e+03 -2.58463e+05 6.25379e+02 -1.43321e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54739e+04 -8.78472e+04 7.32310e+05 2.96928e+02 6.14878e+01 Constr. rmsd 2.98375e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21497999 vol min/aver 0.354! load imb.: force 14.3% pme mesh/force 1.061 Step Time 21498000 42996.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58263e+03 2.41267e+04 1.76164e+04 1.82884e+02 3.39106e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65534e+04 -2.75725e+03 -2.58747e+05 5.98409e+02 -1.44453e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57838e+04 -8.86692e+04 7.32313e+05 2.98587e+02 -2.19832e+02 Constr. rmsd 3.08277e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21498999 vol min/aver 0.366! load imb.: force 8.2% pme mesh/force 1.069 Step Time 21499000 42998.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52252e+03 2.46801e+04 1.77768e+04 1.61333e+02 3.42955e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63493e+04 -2.57514e+03 -2.58909e+05 6.44550e+02 -1.43920e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48988e+04 -8.90208e+04 7.32361e+05 2.93850e+02 -3.22128e+02 Constr. rmsd 2.96293e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21499999 vol min/aver 0.355! load imb.: force 10.0% pme mesh/force 1.101 Step Time 21500000 43000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68031e+03 2.42125e+04 1.76978e+04 1.46535e+02 3.45889e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66879e+04 -1.51010e+03 -2.60312e+05 6.13982e+02 -1.44324e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57422e+04 -8.85817e+04 7.32371e+05 2.98365e+02 3.32328e+02 Constr. rmsd 2.98558e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21500999 vol min/aver 0.352! load imb.: force 9.1% pme mesh/force 1.111 Step Time 21501000 43002.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.74137e+03 2.44183e+04 1.78146e+04 1.81265e+02 3.60247e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65322e+04 -1.96201e+03 -2.59595e+05 6.66882e+02 -1.43600e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53374e+04 -8.82628e+04 7.32421e+05 2.96197e+02 -2.87227e+01 Constr. rmsd 3.12759e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21501999 vol min/aver 0.352! load imb.: force 10.6% pme mesh/force 1.052 Step Time 21502000 43004.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45625e+03 2.44768e+04 1.77226e+04 1.80735e+02 3.42967e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61948e+04 -2.06638e+03 -2.59232e+05 6.35219e+02 -1.44203e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58143e+04 -8.83884e+04 7.32457e+05 2.98750e+02 -6.84377e+01 Constr. rmsd 3.00393e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21502999 vol min/aver 0.363! load imb.: force 9.0% pme mesh/force 1.066 Step Time 21503000 43006.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37738e+03 2.45011e+04 1.80255e+04 2.05039e+02 3.45588e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62285e+04 -2.00814e+03 -2.59407e+05 6.34854e+02 -1.43987e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57600e+04 -8.82272e+04 7.32489e+05 2.98460e+02 -4.29033e+02 Constr. rmsd 2.99750e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21503999 vol min/aver 0.359! load imb.: force 10.2% pme mesh/force 1.098 Step Time 21504000 43008.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60816e+03 2.41234e+04 1.79110e+04 1.79853e+02 3.45737e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64454e+04 -1.94586e+03 -2.58878e+05 6.93137e+02 -1.43405e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58008e+04 -8.76045e+04 7.32371e+05 2.98678e+02 -1.81571e+02 Constr. rmsd 3.02034e-06 DD step 21504999 vol min/aver 0.358 load imb.: force 9.7% pme mesh/force 1.074 Step Time 21505000 43010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70499e+03 2.46267e+04 1.78116e+04 2.17920e+02 3.38058e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60772e+04 -2.46356e+03 -2.58289e+05 5.96223e+02 -1.43337e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47400e+04 -8.85971e+04 7.32505e+05 2.93000e+02 -3.13465e+02 Constr. rmsd 2.95844e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21505999 vol min/aver 0.360! load imb.: force 10.4% pme mesh/force 1.089 Step Time 21506000 43012.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54569e+03 2.42810e+04 1.78642e+04 1.78641e+02 3.50297e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62320e+04 -2.19020e+03 -2.59229e+05 6.08886e+02 -1.44206e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57689e+04 -8.84369e+04 7.32556e+05 2.98507e+02 1.37153e+02 Constr. rmsd 3.05322e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21506999 vol min/aver 0.370! load imb.: force 10.9% pme mesh/force 1.048 Step Time 21507000 43014.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61877e+03 2.42657e+04 1.78508e+04 1.64610e+02 3.47716e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62518e+04 -2.47850e+03 -2.58322e+05 6.49303e+02 -1.43522e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50126e+04 -8.85092e+04 7.32590e+05 2.94459e+02 -4.78879e+01 Constr. rmsd 3.09674e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21507999 vol min/aver 0.346! load imb.: force 11.8% pme mesh/force 1.085 Step Time 21508000 43016.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53905e+03 2.41773e+04 1.79465e+04 2.00858e+02 3.45191e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59436e+04 -2.22058e+03 -2.58665e+05 5.82772e+02 -1.44044e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46664e+04 -8.93773e+04 7.32595e+05 2.92606e+02 -1.86446e+02 Constr. rmsd 2.96966e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21508999 vol min/aver 0.351! load imb.: force 12.8% pme mesh/force 1.060 Step Time 21509000 43018.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39462e+03 2.43173e+04 1.80221e+04 1.67036e+02 3.54813e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63656e+04 -2.51398e+03 -2.58769e+05 6.19301e+02 -1.43849e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57342e+04 -8.81149e+04 7.32563e+05 2.98321e+02 2.71365e+02 Constr. rmsd 3.00641e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21509999 vol min/aver 0.366! load imb.: force 7.6% pme mesh/force 1.073 Step Time 21510000 43020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52466e+03 2.44288e+04 1.77594e+04 1.98680e+02 3.52689e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62674e+04 -2.08571e+03 -2.58532e+05 6.45652e+02 -1.43266e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54764e+04 -8.77900e+04 7.32411e+05 2.96942e+02 -2.98113e+02 Constr. rmsd 2.97222e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21510999 vol min/aver 0.356! load imb.: force 11.1% pme mesh/force 1.093 Step Time 21511000 43022.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57375e+03 2.45622e+04 1.78608e+04 2.04865e+02 3.42024e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59704e+04 -2.63036e+03 -2.58542e+05 5.98387e+02 -1.43982e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47280e+04 -8.92539e+04 7.32718e+05 2.92936e+02 1.79735e+01 Constr. rmsd 2.90352e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21511999 vol min/aver 0.360! load imb.: force 8.1% pme mesh/force 1.070 Step Time 21512000 43024.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58779e+03 2.40965e+04 1.78128e+04 1.72784e+02 3.35448e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60564e+04 -2.47068e+03 -2.58787e+05 6.34006e+02 -1.44543e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51290e+04 -8.94145e+04 7.32860e+05 2.95082e+02 -1.82899e+02 Constr. rmsd 3.04711e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21512999 vol min/aver 0.360! load imb.: force 11.7% pme mesh/force 1.081 Step Time 21513000 43026.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50793e+03 2.44417e+04 1.77094e+04 1.52306e+02 3.33762e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62861e+04 -2.31090e+03 -2.59421e+05 6.84863e+02 -1.44612e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48140e+04 -8.97980e+04 7.32804e+05 2.93396e+02 -4.35217e+02 Constr. rmsd 2.95266e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21513999 vol min/aver 0.366! load imb.: force 11.1% pme mesh/force 1.089 Step Time 21514000 43028.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34527e+03 2.43408e+04 1.80049e+04 2.27547e+02 3.55282e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62253e+04 -1.96627e+03 -2.59427e+05 6.09454e+02 -1.44087e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49329e+04 -8.91540e+04 7.32879e+05 2.94032e+02 8.67471e+01 Constr. rmsd 3.05639e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21514999 vol min/aver 0.357! load imb.: force 8.5% pme mesh/force 1.083 Step Time 21515000 43030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60236e+03 2.39380e+04 1.78672e+04 1.68695e+02 3.44887e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62167e+04 -1.80483e+03 -2.59586e+05 6.17150e+02 -1.44531e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48872e+04 -8.96442e+04 7.33000e+05 2.93788e+02 3.39348e+02 Constr. rmsd 2.99499e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21515999 vol min/aver 0.355! load imb.: force 12.1% pme mesh/force 1.086 Step Time 21516000 43032.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47334e+03 2.45693e+04 1.79405e+04 1.58604e+02 3.52018e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62705e+04 -1.45916e+03 -2.60231e+05 6.47339e+02 -1.44110e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43449e+04 -8.97650e+04 7.33112e+05 2.90885e+02 9.17522e+01 Constr. rmsd 2.92547e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21516999 vol min/aver 0.347! load imb.: force 11.2% pme mesh/force 1.069 Step Time 21517000 43034.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49614e+03 2.42514e+04 1.78905e+04 1.71538e+02 3.49052e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60960e+04 -1.35137e+03 -2.60456e+05 6.29156e+02 -1.44782e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41972e+04 -9.05848e+04 7.33204e+05 2.90095e+02 -1.42501e+02 Constr. rmsd 2.87667e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21517999 vol min/aver 0.355! load imb.: force 10.7% pme mesh/force 1.106 Step Time 21518000 43036.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45298e+03 2.40769e+04 1.79563e+04 1.92455e+02 3.41034e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59141e+04 -2.00814e+03 -2.59994e+05 6.04911e+02 -1.45394e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48193e+04 -9.05747e+04 7.33218e+05 2.93424e+02 -2.77369e+02 Constr. rmsd 3.11209e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21518999 vol min/aver 0.363! load imb.: force 9.5% pme mesh/force 1.088 Step Time 21519000 43038.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59473e+03 2.42067e+04 1.80190e+04 2.05492e+02 3.42907e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63364e+04 -1.31421e+03 -2.60480e+05 6.53765e+02 -1.44349e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50284e+04 -8.93203e+04 7.33315e+05 2.94544e+02 5.57898e+02 Constr. rmsd 3.06458e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21519999 vol min/aver 0.369! load imb.: force 9.8% pme mesh/force 1.110 Step Time 21520000 43040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51351e+03 2.41804e+04 1.80079e+04 2.06490e+02 3.38991e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61011e+04 -1.49981e+03 -2.59906e+05 6.63205e+02 -1.44343e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46581e+04 -8.96854e+04 7.33251e+05 2.92561e+02 5.09370e+02 Constr. rmsd 2.97802e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21520999 vol min/aver 0.346! load imb.: force 12.3% pme mesh/force 1.087 Step Time 21521000 43042.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43373e+03 2.41327e+04 1.80118e+04 1.93988e+02 3.47058e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62111e+04 -1.92850e+03 -2.59768e+05 6.40658e+02 -1.44602e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49673e+04 -8.96347e+04 7.33258e+05 2.94216e+02 2.39117e+02 Constr. rmsd 2.97300e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21521999 vol min/aver 0.359! load imb.: force 9.6% pme mesh/force 1.126 Step Time 21522000 43044.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33827e+03 2.45682e+04 1.80302e+04 1.85251e+02 3.53031e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60946e+04 -2.20017e+03 -2.59234e+05 6.36637e+02 -1.44051e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48669e+04 -8.91837e+04 7.33453e+05 2.93679e+02 4.82779e+02 Constr. rmsd 3.02628e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21522999 vol min/aver 0.370! load imb.: force 9.6% pme mesh/force 1.100 Step Time 21523000 43046.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41863e+03 2.45855e+04 1.79991e+04 1.94573e+02 3.43840e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61599e+04 -2.68986e+03 -2.58432e+05 6.30916e+02 -1.43695e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.65149e+04 -8.71802e+04 7.33253e+05 3.02500e+02 1.85123e+02 Constr. rmsd 3.15297e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21523999 vol min/aver 0.362! load imb.: force 12.1% pme mesh/force 1.127 Step Time 21524000 43048.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63747e+03 2.45121e+04 1.78721e+04 2.01096e+02 3.39910e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59954e+04 -1.60176e+03 -2.59839e+05 6.42425e+02 -1.44181e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56654e+04 -8.85153e+04 7.33201e+05 2.97953e+02 -1.68826e+02 Constr. rmsd 2.92232e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21524999 vol min/aver 0.353! load imb.: force 8.4% pme mesh/force 1.114 Step Time 21525000 43050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56370e+03 2.47868e+04 1.78950e+04 1.67568e+02 3.46283e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62887e+04 -2.72436e+03 -2.57474e+05 6.48328e+02 -1.42386e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53808e+04 -8.70049e+04 7.33218e+05 2.96430e+02 2.86751e+02 Constr. rmsd 2.87709e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21525999 vol min/aver 0.356! load imb.: force 12.9% pme mesh/force 1.052 Step Time 21526000 43052.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57908e+03 2.41586e+04 1.78638e+04 1.64340e+02 3.44427e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61578e+04 -2.78491e+03 -2.58216e+05 6.49244e+02 -1.43984e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55197e+04 -8.84641e+04 7.33213e+05 2.97174e+02 2.44135e+01 Constr. rmsd 3.00112e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21526999 vol min/aver 0.339! load imb.: force 13.8% pme mesh/force 1.075 Step Time 21527000 43054.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53036e+03 2.48515e+04 1.78854e+04 1.99479e+02 3.40379e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58737e+04 -2.43989e+03 -2.58411e+05 6.38828e+02 -1.43468e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49773e+04 -8.84911e+04 7.33274e+05 2.94270e+02 1.24292e+02 Constr. rmsd 2.95303e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21527999 vol min/aver 0.353! load imb.: force 11.9% pme mesh/force 1.096 Step Time 21528000 43056.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65242e+03 2.46780e+04 1.78368e+04 1.83128e+02 3.43460e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57655e+04 -2.66915e+03 -2.57933e+05 6.09186e+02 -1.43442e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59174e+04 -8.75250e+04 7.33272e+05 2.99302e+02 -1.93530e+02 Constr. rmsd 2.96986e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21528999 vol min/aver 0.340! load imb.: force 10.0% pme mesh/force 1.078 Step Time 21529000 43058.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47681e+03 2.45545e+04 1.79475e+04 1.65213e+02 3.36746e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56414e+04 -2.20642e+03 -2.58877e+05 5.92242e+02 -1.44338e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57491e+04 -8.85894e+04 7.33338e+05 2.98401e+02 -1.85959e+01 Constr. rmsd 3.07991e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21529999 vol min/aver 0.334! load imb.: force 9.6% pme mesh/force 1.117 Step Time 21530000 43060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52708e+03 2.46743e+04 1.79542e+04 2.09975e+02 3.39919e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60002e+04 -2.89032e+03 -2.58423e+05 6.35786e+02 -1.43913e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48243e+04 -8.90883e+04 7.33637e+05 2.93451e+02 -2.05270e+02 Constr. rmsd 2.93941e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21530999 vol min/aver 0.351! load imb.: force 12.6% pme mesh/force 1.098 Step Time 21531000 43062.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52361e+03 2.44815e+04 1.79540e+04 1.88912e+02 3.46131e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58958e+04 -1.70187e+03 -2.59722e+05 6.64333e+02 -1.44254e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43817e+04 -8.98724e+04 7.33647e+05 2.91082e+02 4.09606e+02 Constr. rmsd 3.03692e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21531999 vol min/aver 0.335! load imb.: force 13.0% pme mesh/force 1.080 Step Time 21532000 43064.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54240e+03 2.42569e+04 1.79367e+04 1.80045e+02 3.34623e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57395e+04 -1.95126e+03 -2.59323e+05 6.42760e+02 -1.44629e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47837e+04 -8.98457e+04 7.33535e+05 2.93234e+02 2.86354e+02 Constr. rmsd 2.91025e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21532999 vol min/aver 0.348! load imb.: force 12.0% pme mesh/force 1.056 Step Time 21533000 43066.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45343e+03 2.40770e+04 1.79235e+04 1.61359e+02 3.43896e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59350e+04 -2.01915e+03 -2.58537e+05 6.13166e+02 -1.43954e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53240e+04 -8.86297e+04 7.33523e+05 2.96126e+02 -1.80693e+02 Constr. rmsd 2.97606e-06 DD step 21533999 vol min/aver 0.368 load imb.: force 8.9% pme mesh/force 1.054 Step Time 21534000 43068.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55001e+03 2.47209e+04 1.78546e+04 2.10361e+02 3.24077e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58800e+04 -2.05294e+03 -2.58531e+05 6.62737e+02 -1.43465e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50589e+04 -8.84058e+04 7.33802e+05 2.94707e+02 3.95581e+01 Constr. rmsd 3.10978e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21534999 vol min/aver 0.342! load imb.: force 11.3% pme mesh/force 1.089 Step Time 21535000 43070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62545e+03 2.39095e+04 1.78649e+04 1.91768e+02 3.40153e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60544e+04 -2.03662e+03 -2.59081e+05 6.14004e+02 -1.44456e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55179e+04 -8.89378e+04 7.33772e+05 2.97164e+02 1.96482e+02 Constr. rmsd 3.02172e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21535999 vol min/aver 0.359! load imb.: force 10.2% pme mesh/force 1.115 Step Time 21536000 43072.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46009e+03 2.43828e+04 1.79561e+04 1.77828e+02 3.38643e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63210e+04 -2.94460e+03 -2.58143e+05 6.14759e+02 -1.43789e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52082e+04 -8.85807e+04 7.33947e+05 2.95506e+02 -3.65833e+02 Constr. rmsd 3.11599e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21536999 vol min/aver 0.350! load imb.: force 9.3% pme mesh/force 1.101 Step Time 21537000 43074.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60509e+03 2.48214e+04 1.79429e+04 1.54949e+02 3.47944e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61058e+04 -1.37109e+03 -2.59158e+05 6.22971e+02 -1.42796e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53107e+04 -8.74855e+04 7.34139e+05 2.96054e+02 5.74892e+02 Constr. rmsd 2.95868e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21537999 vol min/aver 0.354! load imb.: force 12.0% pme mesh/force 1.067 Step Time 21538000 43076.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31805e+03 2.42124e+04 1.79076e+04 1.65440e+02 3.44467e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59986e+04 -2.86904e+03 -2.58121e+05 6.38698e+02 -1.44305e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61238e+04 -8.81812e+04 7.33968e+05 3.00407e+02 -2.38115e+02 Constr. rmsd 3.02878e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21538999 vol min/aver 0.349! load imb.: force 9.5% pme mesh/force 1.098 Step Time 21539000 43078.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52369e+03 2.45183e+04 1.78486e+04 1.67253e+02 3.43902e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59298e+04 -2.43567e+03 -2.58752e+05 6.22025e+02 -1.44139e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54238e+04 -8.87155e+04 7.34044e+05 2.96660e+02 2.77114e+02 Constr. rmsd 2.92973e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21539999 vol min/aver 0.347! load imb.: force 7.7% pme mesh/force 1.101 Step Time 21540000 43080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53564e+03 2.45325e+04 1.79296e+04 1.82890e+02 3.36529e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61978e+04 -1.76040e+03 -2.59057e+05 6.41610e+02 -1.43432e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53933e+04 -8.80384e+04 7.33972e+05 2.96497e+02 3.48833e+02 Constr. rmsd 3.09695e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21540999 vol min/aver 0.348! load imb.: force 11.1% pme mesh/force 1.123 Step Time 21541000 43082.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66120e+03 2.41730e+04 1.80427e+04 1.89308e+02 3.37896e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63058e+04 -3.11297e+03 -2.58356e+05 6.36359e+02 -1.44082e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51520e+04 -8.89301e+04 7.34068e+05 2.95205e+02 -2.29336e+02 Constr. rmsd 3.12718e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21541999 vol min/aver 0.328! load imb.: force 10.6% pme mesh/force 1.128 Step Time 21542000 43084.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55642e+03 2.46222e+04 1.80701e+04 2.03473e+02 3.45436e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62687e+04 -2.41906e+03 -2.59005e+05 6.29493e+02 -1.43619e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54318e+04 -8.81876e+04 7.34184e+05 2.96703e+02 -1.29722e+02 Constr. rmsd 3.07697e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21542999 vol min/aver 0.327! load imb.: force 13.3% pme mesh/force 1.087 Step Time 21543000 43086.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44767e+03 2.47928e+04 1.78351e+04 1.77366e+02 3.44044e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62234e+04 -2.70460e+03 -2.59180e+05 6.71843e+02 -1.44296e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57165e+04 -8.85791e+04 7.34315e+05 2.98227e+02 3.14656e+02 Constr. rmsd 3.04969e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21543999 vol min/aver 0.328! load imb.: force 12.0% pme mesh/force 1.110 Step Time 21544000 43088.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62064e+03 2.41223e+04 1.81648e+04 2.39964e+02 3.41170e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62130e+04 -2.55616e+03 -2.58506e+05 5.52958e+02 -1.43737e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52294e+04 -8.85079e+04 7.34240e+05 2.95620e+02 -5.05958e+02 Constr. rmsd 3.08573e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21544999 vol min/aver 0.349! load imb.: force 9.3% pme mesh/force 1.129 Step Time 21545000 43090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63060e+03 2.48734e+04 1.81705e+04 2.12907e+02 3.46578e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59846e+04 -1.77002e+03 -2.59483e+05 6.17615e+02 -1.43298e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59359e+04 -8.73621e+04 7.34308e+05 2.99401e+02 -2.40487e+01 Constr. rmsd 3.05060e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21545999 vol min/aver 0.313! load imb.: force 10.3% pme mesh/force 1.108 Step Time 21546000 43092.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52304e+03 2.41407e+04 1.80032e+04 1.92285e+02 3.46022e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60032e+04 -1.59451e+03 -2.59588e+05 6.05744e+02 -1.44254e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50213e+04 -8.92327e+04 7.34238e+05 2.94506e+02 2.47502e+02 Constr. rmsd 2.88861e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21546999 vol min/aver 0.323! load imb.: force 10.0% pme mesh/force 1.135 Step Time 21547000 43094.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50441e+03 2.41033e+04 1.80740e+04 1.99504e+02 3.45118e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60434e+04 -2.54537e+03 -2.57943e+05 6.47735e+02 -1.43465e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48870e+04 -8.85781e+04 7.34362e+05 2.93787e+02 1.41595e+02 Constr. rmsd 2.93811e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21547999 vol min/aver 0.337! load imb.: force 9.5% pme mesh/force 1.100 Step Time 21548000 43096.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52117e+03 2.41262e+04 1.80498e+04 1.63684e+02 3.54326e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61349e+04 -1.48031e+03 -2.60142e+05 6.25822e+02 -1.44457e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46946e+04 -8.97628e+04 7.34401e+05 2.92757e+02 2.73496e+02 Constr. rmsd 2.83991e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21548999 vol min/aver 0.357! load imb.: force 10.0% pme mesh/force 1.110 Step Time 21549000 43098.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63219e+03 2.38802e+04 1.78922e+04 2.12968e+02 3.40160e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59058e+04 -1.67227e+03 -2.60034e+05 6.16423e+02 -1.45164e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48986e+04 -9.02659e+04 7.34160e+05 2.93849e+02 1.91675e+02 Constr. rmsd 2.98943e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21549999 vol min/aver 0.355! load imb.: force 12.6% pme mesh/force 1.122 Step Time 21550000 43100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47449e+03 2.46981e+04 1.78261e+04 2.16065e+02 3.38737e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59196e+04 -2.22103e+03 -2.58479e+05 6.36831e+02 -1.43541e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47736e+04 -8.87679e+04 7.34295e+05 2.93180e+02 -5.06257e+02 Constr. rmsd 3.01225e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21550999 vol min/aver 0.360! load imb.: force 10.0% pme mesh/force 1.103 Step Time 21551000 43102.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56148e+03 2.39903e+04 1.78464e+04 1.70314e+02 3.37265e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57742e+04 -2.28450e+03 -2.58860e+05 6.16253e+02 -1.44813e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53635e+04 -8.94496e+04 7.34451e+05 2.96337e+02 -2.42966e+01 Constr. rmsd 3.05586e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21551999 vol min/aver 0.342! load imb.: force 9.4% pme mesh/force 1.101 Step Time 21552000 43104.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42050e+03 2.45992e+04 1.80128e+04 1.91580e+02 3.35542e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58731e+04 -2.78807e+03 -2.59210e+05 6.67424e+02 -1.44878e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46148e+04 -9.02628e+04 7.34574e+05 2.92330e+02 -7.46488e+02 Constr. rmsd 2.98352e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21552999 vol min/aver 0.359! load imb.: force 12.8% pme mesh/force 1.091 Step Time 21553000 43106.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46130e+03 2.41853e+04 1.80433e+04 1.78144e+02 3.42168e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58705e+04 -2.52555e+03 -2.59375e+05 6.08562e+02 -1.45132e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51484e+04 -8.99838e+04 7.34613e+05 2.95186e+02 -8.73591e+01 Constr. rmsd 2.99660e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21553999 vol min/aver 0.356! load imb.: force 10.9% pme mesh/force 1.108 Step Time 21554000 43108.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49355e+03 2.41331e+04 1.81186e+04 1.86384e+02 3.52788e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60071e+04 -2.30446e+03 -2.58903e+05 6.47046e+02 -1.44094e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46780e+04 -8.94160e+04 7.34735e+05 2.92668e+02 1.57488e+02 Constr. rmsd 2.88032e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21554999 vol min/aver 0.341! load imb.: force 10.9% pme mesh/force 1.064 Step Time 21555000 43110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33058e+03 2.39646e+04 1.78835e+04 1.90939e+02 3.43987e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61766e+04 -2.02978e+03 -2.59929e+05 6.43303e+02 -1.45330e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57267e+04 -8.96030e+04 7.34754e+05 2.98281e+02 3.61442e+02 Constr. rmsd 3.02391e-06 DD step 21555999 vol min/aver 0.344 load imb.: force 9.4% pme mesh/force 1.150 Step Time 21556000 43112.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37957e+03 2.40935e+04 1.80084e+04 2.26601e+02 3.41110e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59514e+04 -1.58772e+03 -2.60654e+05 5.95307e+02 -1.45576e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53436e+04 -9.02319e+04 7.34843e+05 2.96231e+02 2.98635e+01 Constr. rmsd 2.91033e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21556999 vol min/aver 0.356! load imb.: force 6.7% pme mesh/force 1.139 Step Time 21557000 43114.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44025e+03 2.45768e+04 1.81087e+04 2.30329e+02 3.51255e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64219e+04 -2.26039e+03 -2.59157e+05 6.50926e+02 -1.43476e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56401e+04 -8.78360e+04 7.34819e+05 2.97818e+02 2.73811e+02 Constr. rmsd 3.10536e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21557999 vol min/aver 0.360! load imb.: force 9.7% pme mesh/force 1.099 Step Time 21558000 43116.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46444e+03 2.45528e+04 1.76677e+04 1.91569e+02 3.36868e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62883e+04 -2.28488e+03 -2.59604e+05 6.27744e+02 -1.44728e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51197e+04 -8.96083e+04 7.34853e+05 2.95032e+02 -2.40004e+02 Constr. rmsd 2.89545e-06 DD step 21558999 vol min/aver 0.348 load imb.: force 13.0% pme mesh/force 1.060 Step Time 21559000 43118.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52530e+03 2.40791e+04 1.76504e+04 1.99907e+02 3.39207e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64968e+04 -2.12423e+03 -2.60832e+05 6.11622e+02 -1.46001e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46422e+04 -9.13590e+04 7.34910e+05 2.92477e+02 -1.31343e+02 Constr. rmsd 2.89817e-06 DD step 21559999 vol min/aver 0.325 load imb.: force 9.9% pme mesh/force 1.094 Step Time 21560000 43120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45431e+03 2.42788e+04 1.78864e+04 1.47830e+02 3.49871e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60501e+04 -2.26388e+03 -2.59790e+05 6.21015e+02 -1.45116e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53271e+04 -8.97891e+04 7.34983e+05 2.96142e+02 1.53516e+02 Constr. rmsd 2.92050e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21560999 vol min/aver 0.310! load imb.: force 10.4% pme mesh/force 1.112 Step Time 21561000 43122.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69546e+03 2.41654e+04 1.76771e+04 1.99723e+02 3.39214e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61080e+04 -2.75311e+03 -2.58746e+05 6.04689e+02 -1.44657e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58725e+04 -8.87841e+04 7.34684e+05 2.99062e+02 -5.87660e+02 Constr. rmsd 3.00427e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21561999 vol min/aver 0.297! load imb.: force 10.5% pme mesh/force 1.072 Step Time 21562000 43124.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61989e+03 2.41060e+04 1.78090e+04 2.13882e+02 3.45979e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62927e+04 -2.56692e+03 -2.58064e+05 6.43576e+02 -1.43487e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52031e+04 -8.82834e+04 7.34645e+05 2.95479e+02 -9.10497e+01 Constr. rmsd 3.13584e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21562999 vol min/aver 0.334! load imb.: force 8.5% pme mesh/force 1.129 Step Time 21563000 43126.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48935e+03 2.45119e+04 1.78846e+04 1.74571e+02 3.44216e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61696e+04 -2.38894e+03 -2.58817e+05 6.45685e+02 -1.43888e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55361e+04 -8.83517e+04 7.34695e+05 2.97261e+02 -3.20027e+02 Constr. rmsd 3.06767e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21563999 vol min/aver 0.326! load imb.: force 10.3% pme mesh/force 1.116 Step Time 21564000 43128.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44645e+03 2.44766e+04 1.79065e+04 2.32497e+02 3.48303e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64887e+04 -2.39011e+03 -2.58869e+05 6.28837e+02 -1.43597e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55190e+04 -8.80776e+04 7.34820e+05 2.97169e+02 2.90386e+02 Constr. rmsd 2.95890e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21564999 vol min/aver 0.329! load imb.: force 9.4% pme mesh/force 1.127 Step Time 21565000 43130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43934e+03 2.46816e+04 1.77277e+04 1.90597e+02 3.40188e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62308e+04 -1.74143e+03 -2.59410e+05 6.13912e+02 -1.43865e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58829e+04 -8.79825e+04 7.34918e+05 2.99117e+02 -5.39390e+01 Constr. rmsd 3.06423e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21565999 vol min/aver 0.343! load imb.: force 10.3% pme mesh/force 1.094 Step Time 21566000 43132.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53841e+03 2.44447e+04 1.79702e+04 1.92376e+02 3.49679e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62120e+04 -2.17254e+03 -2.59308e+05 6.17900e+02 -1.44008e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43080e+04 -8.97004e+04 7.35193e+05 2.90687e+02 2.11174e+02 Constr. rmsd 2.88193e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21566999 vol min/aver 0.344! load imb.: force 11.0% pme mesh/force 1.107 Step Time 21567000 43134.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40825e+03 2.39103e+04 1.77398e+04 1.88342e+02 3.47639e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61973e+04 -2.17478e+03 -2.59063e+05 6.47485e+02 -1.44670e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54179e+04 -8.92520e+04 7.34997e+05 2.96629e+02 6.23537e+01 Constr. rmsd 3.08049e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21567999 vol min/aver 0.353! load imb.: force 11.6% pme mesh/force 1.051 Step Time 21568000 43136.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55270e+03 2.40841e+04 1.77611e+04 1.72443e+02 3.42524e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60305e+04 -2.71001e+03 -2.58596e+05 6.25424e+02 -1.44654e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46153e+04 -9.00388e+04 7.34972e+05 2.92333e+02 -4.43248e+02 Constr. rmsd 2.87899e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21568999 vol min/aver 0.345! load imb.: force 9.6% pme mesh/force 1.114 Step Time 21569000 43138.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45561e+03 2.44294e+04 1.78690e+04 1.79820e+02 3.63053e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62540e+04 -1.80682e+03 -2.59931e+05 6.28554e+02 -1.44291e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49984e+04 -8.92925e+04 7.35249e+05 2.94383e+02 4.27715e+02 Constr. rmsd 2.88128e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21569999 vol min/aver 0.331! load imb.: force 10.9% pme mesh/force 1.079 Step Time 21570000 43140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45926e+03 2.44833e+04 1.77863e+04 1.58949e+02 3.45474e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62281e+04 -2.51343e+03 -2.59770e+05 5.98522e+02 -1.45114e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55133e+04 -8.96009e+04 7.35368e+05 2.97139e+02 2.63634e+02 Constr. rmsd 2.94597e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21570999 vol min/aver 0.317! load imb.: force 8.3% pme mesh/force 1.119 Step Time 21571000 43142.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65840e+03 2.43764e+04 1.80938e+04 1.94244e+02 3.47809e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60729e+04 -2.32949e+03 -2.58899e+05 6.56563e+02 -1.43698e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60619e+04 -8.76362e+04 7.35364e+05 3.00076e+02 1.65384e+02 Constr. rmsd 3.05546e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21571999 vol min/aver 0.347! load imb.: force 11.8% pme mesh/force 1.120 Step Time 21572000 43144.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56172e+03 2.44039e+04 1.81836e+04 2.22959e+02 3.46990e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60959e+04 -2.20675e+03 -2.59143e+05 6.09460e+02 -1.43802e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55229e+04 -8.82796e+04 7.35249e+05 2.97190e+02 -1.11250e+02 Constr. rmsd 2.99853e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21572999 vol min/aver 0.330! load imb.: force 11.9% pme mesh/force 1.124 Step Time 21573000 43146.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57429e+03 2.45187e+04 1.80552e+04 2.36021e+02 3.33597e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60706e+04 -2.52121e+03 -2.58781e+05 6.58690e+02 -1.43853e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56287e+04 -8.82238e+04 7.35221e+05 2.97757e+02 -2.10777e+02 Constr. rmsd 2.97630e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21573999 vol min/aver 0.327! load imb.: force 11.7% pme mesh/force 1.075 Step Time 21574000 43148.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65644e+03 2.51104e+04 1.80390e+04 1.61044e+02 3.34608e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63590e+04 -2.75864e+03 -2.58642e+05 6.57826e+02 -1.43071e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58910e+04 -8.71800e+04 7.35350e+05 2.99161e+02 -6.64041e+02 Constr. rmsd 2.96469e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21574999 vol min/aver 0.310! load imb.: force 12.0% pme mesh/force 1.072 Step Time 21575000 43150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51949e+03 2.43513e+04 1.77643e+04 1.88072e+02 3.48600e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62610e+04 -2.48468e+03 -2.58829e+05 5.97482e+02 -1.44146e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55922e+04 -8.85535e+04 7.35235e+05 2.97561e+02 -3.52273e+01 Constr. rmsd 2.98492e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21575999 vol min/aver 0.344! load imb.: force 13.4% pme mesh/force 1.024 Step Time 21576000 43152.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66473e+03 2.50213e+04 1.79646e+04 1.99782e+02 3.49162e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62480e+04 -2.36465e+03 -2.58742e+05 6.37903e+02 -1.42878e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61847e+04 -8.66936e+04 7.35343e+05 3.00733e+02 -4.07347e+02 Constr. rmsd 3.14636e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21576999 vol min/aver 0.343! load imb.: force 10.0% pme mesh/force 1.082 Step Time 21577000 43154.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43155e+03 2.46339e+04 1.78001e+04 1.89539e+02 3.33545e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62841e+04 -1.85415e+03 -2.59473e+05 6.64265e+02 -1.43988e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51860e+04 -8.88021e+04 7.35342e+05 2.95387e+02 -4.15011e+02 Constr. rmsd 2.87472e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21577999 vol min/aver 0.341! load imb.: force 12.5% pme mesh/force 1.046 Step Time 21578000 43156.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38519e+03 2.41985e+04 1.79530e+04 2.04083e+02 3.37389e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61348e+04 -2.46806e+03 -2.59081e+05 6.42240e+02 -1.44657e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53276e+04 -8.93296e+04 7.35427e+05 2.96145e+02 -5.95902e+00 Constr. rmsd 2.96490e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21578999 vol min/aver 0.315! load imb.: force 12.7% pme mesh/force 1.055 Step Time 21579000 43158.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48860e+03 2.43243e+04 1.79182e+04 1.72097e+02 3.50735e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63783e+04 -1.89032e+03 -2.59169e+05 6.30223e+02 -1.43640e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59644e+04 -8.76754e+04 7.35543e+05 2.99554e+02 2.65202e+02 Constr. rmsd 3.10143e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21579999 vol min/aver 0.339! load imb.: force 11.4% pme mesh/force 1.082 Step Time 21580000 43160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71536e+03 2.47274e+04 1.80746e+04 2.23236e+02 3.40255e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61996e+04 -2.53236e+03 -2.58317e+05 6.50835e+02 -1.42856e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58096e+04 -8.70461e+04 7.35592e+05 2.98725e+02 -2.50508e+02 Constr. rmsd 2.98370e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21580999 vol min/aver 0.326! load imb.: force 9.5% pme mesh/force 1.085 Step Time 21581000 43162.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46820e+03 2.50312e+04 1.81184e+04 2.03321e+02 3.56280e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62448e+04 -1.77590e+03 -2.58946e+05 6.58813e+02 -1.42434e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64888e+04 -8.59452e+04 7.35551e+05 3.02361e+02 4.14773e+02 Constr. rmsd 2.99416e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21581999 vol min/aver 0.318! load imb.: force 10.6% pme mesh/force 1.113 Step Time 21582000 43164.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66802e+03 2.43716e+04 1.79222e+04 2.07846e+02 3.46596e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63165e+04 -2.39250e+03 -2.58137e+05 6.65661e+02 -1.42912e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57580e+04 -8.71540e+04 7.35496e+05 2.98449e+02 -2.12516e+02 Constr. rmsd 2.99536e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21582999 vol min/aver 0.338! load imb.: force 11.9% pme mesh/force 1.103 Step Time 21583000 43166.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60704e+03 2.40075e+04 1.79672e+04 1.72901e+02 3.44987e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65510e+04 -2.49313e+03 -2.59011e+05 6.32701e+02 -1.44116e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51785e+04 -8.89376e+04 7.35624e+05 2.95347e+02 -2.87508e+02 Constr. rmsd 2.98503e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21583999 vol min/aver 0.356! load imb.: force 11.0% pme mesh/force 1.105 Step Time 21584000 43168.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43217e+03 2.44790e+04 1.79917e+04 2.00916e+02 3.45121e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60567e+04 -1.99327e+03 -2.59446e+05 6.25555e+02 -1.44202e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45596e+04 -8.96428e+04 7.35692e+05 2.92034e+02 -6.49515e+00 Constr. rmsd 3.06313e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21584999 vol min/aver 0.366! load imb.: force 15.7% pme mesh/force 1.064 Step Time 21585000 43170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44393e+03 2.43895e+04 1.80166e+04 1.74413e+02 3.52012e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61484e+04 -1.99398e+03 -2.59273e+05 6.12425e+02 -1.43962e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48569e+04 -8.91051e+04 7.35638e+05 2.93626e+02 3.25137e+02 Constr. rmsd 3.02600e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21585999 vol min/aver 0.351! load imb.: force 11.8% pme mesh/force 1.074 Step Time 21586000 43172.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37285e+03 2.42716e+04 1.79031e+04 2.34507e+02 3.47269e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59465e+04 -1.81937e+03 -2.59174e+05 6.44036e+02 -1.44148e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62038e+04 -8.79446e+04 7.35673e+05 3.00835e+02 3.50001e+02 Constr. rmsd 2.92080e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21586999 vol min/aver 0.350! load imb.: force 11.6% pme mesh/force 1.061 Step Time 21587000 43174.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52615e+03 2.43319e+04 1.78725e+04 2.09849e+02 3.40816e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58269e+04 -2.16103e+03 -2.59145e+05 6.30674e+02 -1.44500e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51035e+04 -8.93963e+04 7.35770e+05 2.94945e+02 -2.25664e+01 Constr. rmsd 2.86151e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21587999 vol min/aver 0.328! load imb.: force 11.9% pme mesh/force 1.090 Step Time 21588000 43176.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58691e+03 2.38784e+04 1.77744e+04 1.67219e+02 3.50771e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62765e+04 -2.45625e+03 -2.58942e+05 5.99113e+02 -1.44608e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53769e+04 -8.92308e+04 7.35747e+05 2.96409e+02 -3.48984e+02 Constr. rmsd 2.91408e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21588999 vol min/aver 0.341! load imb.: force 9.9% pme mesh/force 1.065 Step Time 21589000 43178.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44377e+03 2.42222e+04 1.80579e+04 1.94182e+02 3.47363e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60263e+04 -2.43748e+03 -2.58857e+05 6.34671e+02 -1.44242e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48506e+04 -8.93912e+04 7.35652e+05 2.93592e+02 -3.01334e+02 Constr. rmsd 2.87332e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21589999 vol min/aver 0.308! load imb.: force 11.3% pme mesh/force 1.107 Step Time 21590000 43180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50115e+03 2.44875e+04 1.78396e+04 1.88973e+02 3.40868e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56904e+04 -1.68278e+03 -2.59088e+05 6.39957e+02 -1.44015e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50676e+04 -8.89472e+04 7.35641e+05 2.94754e+02 1.42483e+02 Constr. rmsd 2.97313e-06 DD step 21590999 vol min/aver 0.321 load imb.: force 12.3% pme mesh/force 1.100 Step Time 21591000 43182.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24346e+03 2.43753e+04 1.78922e+04 2.03740e+02 3.39456e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60033e+04 -1.95397e+03 -2.58824e+05 6.64746e+02 -1.44001e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49331e+04 -8.90680e+04 7.35827e+05 2.94034e+02 -2.29623e+01 Constr. rmsd 2.99568e-06 DD step 21591999 vol min/aver 0.310 load imb.: force 27.4% pme mesh/force 1.016 Step Time 21592000 43184.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57643e+03 2.42128e+04 1.78883e+04 2.11578e+02 3.58739e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60835e+04 -2.04200e+03 -2.58963e+05 6.95153e+02 -1.43750e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57382e+04 -8.80121e+04 7.35845e+05 2.98343e+02 -7.56301e+01 Constr. rmsd 2.93716e-06 DD step 21592999 vol min/aver 0.321 load imb.: force 10.4% pme mesh/force 1.073 Step Time 21593000 43186.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54708e+03 2.43548e+04 1.79242e+04 2.10436e+02 3.44674e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60516e+04 -2.04052e+03 -2.58633e+05 6.43512e+02 -1.43495e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53889e+04 -8.81061e+04 7.35846e+05 2.96473e+02 1.53453e+02 Constr. rmsd 2.90670e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21593999 vol min/aver 0.349! load imb.: force 12.3% pme mesh/force 1.077 Step Time 21594000 43188.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58416e+03 2.43426e+04 1.79813e+04 2.10997e+02 3.50159e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59556e+04 -2.53609e+03 -2.57936e+05 6.27888e+02 -1.43267e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52924e+04 -8.79750e+04 7.35968e+05 2.95957e+02 1.35187e+02 Constr. rmsd 3.01898e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21594999 vol min/aver 0.310! load imb.: force 9.8% pme mesh/force 1.090 Step Time 21595000 43190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58259e+03 2.44890e+04 1.80178e+04 1.92084e+02 3.47588e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59301e+04 -2.05293e+03 -2.58822e+05 6.72998e+02 -1.43514e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51577e+04 -8.83565e+04 7.36088e+05 2.95236e+02 1.39577e+02 Constr. rmsd 2.97030e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21595999 vol min/aver 0.324! load imb.: force 11.8% pme mesh/force 1.094 Step Time 21596000 43192.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60406e+03 2.44455e+04 1.81045e+04 1.52158e+02 3.51176e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58763e+04 -1.84441e+03 -2.59041e+05 6.70625e+02 -1.43521e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46405e+04 -8.88802e+04 7.36076e+05 2.92467e+02 2.45862e+02 Constr. rmsd 2.87563e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21596999 vol min/aver 0.324! load imb.: force 9.1% pme mesh/force 1.098 Step Time 21597000 43194.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56307e+03 2.47789e+04 1.78973e+04 1.80512e+02 3.34992e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59449e+04 -2.46240e+03 -2.58416e+05 6.35754e+02 -1.43528e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53387e+04 -8.81890e+04 7.36121e+05 2.96204e+02 -1.44177e+02 Constr. rmsd 2.95783e-06 DD step 21597999 vol min/aver 0.311 load imb.: force 9.1% pme mesh/force 1.072 Step Time 21598000 43196.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52869e+03 2.45494e+04 1.78226e+04 1.83768e+02 3.44441e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62552e+04 -2.32809e+03 -2.58870e+05 6.28649e+02 -1.43786e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53157e+04 -8.84698e+04 7.36257e+05 2.96081e+02 1.50991e+02 Constr. rmsd 3.14909e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21598999 vol min/aver 0.327! load imb.: force 12.0% pme mesh/force 1.078 Step Time 21599000 43198.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45913e+03 2.41892e+04 1.78700e+04 1.97954e+02 3.50249e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60834e+04 -1.71895e+03 -2.59986e+05 6.28085e+02 -1.44774e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52640e+04 -8.95104e+04 7.36387e+05 2.95805e+02 8.40324e+01 Constr. rmsd 3.00582e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21599999 vol min/aver 0.331! load imb.: force 12.0% pme mesh/force 1.068 Step Time 21600000 43200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59824e+03 2.46932e+04 1.78019e+04 1.78779e+02 3.47319e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58587e+04 -2.08714e+03 -2.59530e+05 6.55914e+02 -1.44357e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54773e+04 -8.88795e+04 7.36278e+05 2.96946e+02 1.91268e+02 Constr. rmsd 3.05474e-06 DD step 21600999 vol min/aver 0.328 load imb.: force 12.0% pme mesh/force 1.071 Step Time 21601000 43202.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53482e+03 2.42597e+04 1.80223e+04 2.31355e+02 3.52120e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58508e+04 -2.11295e+03 -2.59736e+05 6.19711e+02 -1.44809e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49907e+04 -8.98180e+04 7.36464e+05 2.94342e+02 4.04318e+02 Constr. rmsd 3.04925e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21601999 vol min/aver 0.320! load imb.: force 13.7% pme mesh/force 1.091 Step Time 21602000 43204.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33021e+03 2.46734e+04 1.79131e+04 1.93677e+02 3.35460e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57238e+04 -1.70927e+03 -2.60254e+05 6.24659e+02 -1.45150e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54878e+04 -8.96621e+04 7.36433e+05 2.97003e+02 -1.13497e+02 Constr. rmsd 3.06542e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21602999 vol min/aver 0.326! load imb.: force 10.2% pme mesh/force 1.034 Step Time 21603000 43206.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62686e+03 2.39774e+04 1.77643e+04 1.87278e+02 3.53254e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60193e+04 -1.98191e+03 -2.60054e+05 6.26435e+02 -1.45302e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47942e+04 -9.05076e+04 7.36522e+05 2.93290e+02 1.61062e+02 Constr. rmsd 2.96129e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21603999 vol min/aver 0.343! load imb.: force 12.2% pme mesh/force 1.037 Step Time 21604000 43208.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55510e+03 2.42354e+04 1.77207e+04 2.08183e+02 3.52027e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58897e+04 -2.63930e+03 -2.59881e+05 6.65603e+02 -1.45725e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46690e+04 -9.10562e+04 7.36531e+05 2.92620e+02 7.66914e+01 Constr. rmsd 2.89035e-06 DD step 21604999 vol min/aver 0.345 load imb.: force 12.9% pme mesh/force 1.097 Step Time 21605000 43210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32670e+03 2.43198e+04 1.78576e+04 1.77313e+02 3.36356e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58380e+04 -2.15362e+03 -2.59830e+05 6.82241e+02 -1.45419e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53008e+04 -9.01178e+04 7.36410e+05 2.96002e+02 -1.22493e+02 Constr. rmsd 2.93923e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21605999 vol min/aver 0.315! load imb.: force 18.5% pme mesh/force 1.011 Step Time 21606000 43212.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46248e+03 2.45083e+04 1.77763e+04 1.97845e+02 3.43060e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60696e+04 -1.81549e+03 -2.59966e+05 6.56856e+02 -1.44680e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47888e+04 -8.98910e+04 7.36376e+05 2.93261e+02 4.50606e+02 Constr. rmsd 3.00984e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21606999 vol min/aver 0.375! load imb.: force 11.0% pme mesh/force 0.940 Step Time 21607000 43214.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37328e+03 2.44431e+04 1.79223e+04 1.77375e+02 3.47537e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60968e+04 -2.17166e+03 -2.59185e+05 6.45230e+02 -1.44223e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46106e+04 -8.96125e+04 7.36608e+05 2.92307e+02 -1.76355e+02 Constr. rmsd 3.15280e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21607999 vol min/aver 0.367! load imb.: force 11.5% pme mesh/force 1.061 Step Time 21608000 43216.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57106e+03 2.43182e+04 1.78031e+04 1.58977e+02 3.41415e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61449e+04 -2.67827e+03 -2.59021e+05 6.42993e+02 -1.44646e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52847e+04 -8.93609e+04 7.36554e+05 2.95915e+02 -3.18029e+02 Constr. rmsd 2.99948e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21608999 vol min/aver 0.333! load imb.: force 29.2% pme mesh/force 1.030 Step Time 21609000 43218.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54859e+03 2.45208e+04 1.78743e+04 1.59787e+02 3.50772e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62649e+04 -2.17806e+03 -2.59834e+05 6.41022e+02 -1.44495e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50541e+04 -8.94412e+04 7.36669e+05 2.94681e+02 -1.83097e+01 Constr. rmsd 2.94888e-06 DD step 21609999 vol min/aver 0.380 load imb.: force 12.6% pme mesh/force 1.224 Step Time 21610000 43220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29660e+03 2.42236e+04 1.78605e+04 2.06614e+02 3.46069e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61702e+04 -2.12166e+03 -2.59610e+05 6.40418e+02 -1.44873e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48031e+04 -9.00699e+04 7.36599e+05 2.93337e+02 -6.99004e+02 Constr. rmsd 2.94921e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21610999 vol min/aver 0.365! load imb.: force 10.5% pme mesh/force 1.045 Step Time 21611000 43222.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58929e+03 2.43580e+04 1.79584e+04 1.77866e+02 3.43415e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62106e+04 -1.86380e+03 -2.59952e+05 6.75031e+02 -1.44413e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51415e+04 -8.92715e+04 7.36591e+05 2.95149e+02 -2.96746e+02 Constr. rmsd 3.10868e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21611999 vol min/aver 0.344! load imb.: force 9.4% pme mesh/force 1.080 Step Time 21612000 43224.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42762e+03 2.43973e+04 1.78856e+04 1.79100e+02 3.54213e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60193e+04 -1.87588e+03 -2.59636e+05 6.72606e+02 -1.44388e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54989e+04 -8.88888e+04 7.36658e+05 2.97062e+02 3.89339e+02 Constr. rmsd 3.15182e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21612999 vol min/aver 0.333! load imb.: force 7.9% pme mesh/force 1.090 Step Time 21613000 43226.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42396e+03 2.46810e+04 1.77909e+04 1.87922e+02 3.48662e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59657e+04 -2.83277e+03 -2.57967e+05 6.27232e+02 -1.43637e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50241e+04 -8.86126e+04 7.36718e+05 2.94521e+02 8.64567e+01 Constr. rmsd 3.09604e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21613999 vol min/aver 0.328! load imb.: force 12.6% pme mesh/force 1.045 Step Time 21614000 43228.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51513e+03 2.46978e+04 1.80505e+04 2.17233e+02 3.41846e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59377e+04 -2.70991e+03 -2.58225e+05 6.37974e+02 -1.43460e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54861e+04 -8.79739e+04 7.36591e+05 2.96994e+02 -2.90842e+02 Constr. rmsd 2.95418e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21614999 vol min/aver 0.313! load imb.: force 12.7% pme mesh/force 1.068 Step Time 21615000 43230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46034e+03 2.48106e+04 1.79056e+04 1.88993e+02 3.39312e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59362e+04 -2.50607e+03 -2.57819e+05 6.29464e+02 -1.43001e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49674e+04 -8.80332e+04 7.36613e+05 2.94217e+02 -4.21569e+02 Constr. rmsd 2.99430e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21615999 vol min/aver 0.328! load imb.: force 12.2% pme mesh/force 1.057 Step Time 21616000 43232.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32172e+03 2.45697e+04 1.79394e+04 1.69157e+02 3.47251e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61497e+04 -1.55674e+03 -2.60073e+05 6.44508e+02 -1.44363e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52928e+04 -8.90704e+04 7.36684e+05 2.95959e+02 2.35971e+02 Constr. rmsd 2.98004e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21616999 vol min/aver 0.330! load imb.: force 13.2% pme mesh/force 1.071 Step Time 21617000 43234.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60387e+03 2.44477e+04 1.80366e+04 1.82844e+02 3.43229e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59584e+04 -1.97838e+03 -2.58983e+05 6.81180e+02 -1.43618e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56347e+04 -8.79838e+04 7.36682e+05 2.97789e+02 -2.54331e+02 Constr. rmsd 3.08200e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21617999 vol min/aver 0.341! load imb.: force 10.1% pme mesh/force 1.068 Step Time 21618000 43236.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28090e+03 2.46397e+04 1.80289e+04 1.92382e+02 3.45690e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60602e+04 -2.73948e+03 -2.58176e+05 6.22964e+02 -1.43634e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49657e+04 -8.86678e+04 7.36697e+05 2.94208e+02 -5.33343e+02 Constr. rmsd 3.01311e-06 DD step 21618999 vol min/aver 0.341 load imb.: force 11.0% pme mesh/force 1.085 Step Time 21619000 43238.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55442e+03 2.41329e+04 1.78782e+04 1.69952e+02 3.41321e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60318e+04 -2.23694e+03 -2.58848e+05 6.27860e+02 -1.44277e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52644e+04 -8.90122e+04 7.36762e+05 2.95807e+02 1.30345e+02 Constr. rmsd 2.97849e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21619999 vol min/aver 0.350! load imb.: force 10.9% pme mesh/force 1.087 Step Time 21620000 43240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59419e+03 2.47172e+04 1.78806e+04 2.18748e+02 3.41243e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56853e+04 -1.82152e+03 -2.59474e+05 6.35000e+02 -1.44152e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54856e+04 -8.86666e+04 7.36906e+05 2.96991e+02 1.29504e+02 Constr. rmsd 2.92334e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21620999 vol min/aver 0.330! load imb.: force 11.1% pme mesh/force 1.056 Step Time 21621000 43242.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48063e+03 2.44120e+04 1.78179e+04 1.79855e+02 3.34459e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58728e+04 -2.15045e+03 -2.59335e+05 6.03220e+02 -1.44774e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57205e+04 -8.90535e+04 7.36924e+05 2.98248e+02 3.17321e+02 Constr. rmsd 3.01957e-06 DD step 21621999 vol min/aver 0.322 load imb.: force 9.1% pme mesh/force 1.065 Step Time 21622000 43244.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53486e+03 2.46573e+04 1.79960e+04 2.23332e+02 3.38812e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60503e+04 -2.02791e+03 -2.59501e+05 6.70614e+02 -1.44008e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49492e+04 -8.90588e+04 7.36926e+05 2.94120e+02 -1.73527e+02 Constr. rmsd 2.97970e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21622999 vol min/aver 0.347! load imb.: force 10.7% pme mesh/force 1.065 Step Time 21623000 43246.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38422e+03 2.47756e+04 1.81732e+04 1.94086e+02 3.45201e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61377e+04 -2.56183e+03 -2.57830e+05 6.69825e+02 -1.42605e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57162e+04 -8.68885e+04 7.36993e+05 2.98225e+02 -1.96951e+00 Constr. rmsd 3.03722e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21623999 vol min/aver 0.347! load imb.: force 11.5% pme mesh/force 1.098 Step Time 21624000 43248.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51411e+03 2.43675e+04 1.81088e+04 1.70870e+02 3.41104e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58321e+04 -1.84313e+03 -2.59159e+05 6.61884e+02 -1.43936e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57030e+04 -8.82330e+04 7.36991e+05 2.98154e+02 2.43042e+02 Constr. rmsd 3.09635e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21624999 vol min/aver 0.339! load imb.: force 10.4% pme mesh/force 1.077 Step Time 21625000 43250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70514e+03 2.41372e+04 1.80546e+04 1.71057e+02 3.48834e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57528e+04 -2.23255e+03 -2.58953e+05 6.85370e+02 -1.44191e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50964e+04 -8.90950e+04 7.37083e+05 2.94908e+02 2.82016e+02 Constr. rmsd 3.12641e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21625999 vol min/aver 0.346! load imb.: force 11.3% pme mesh/force 1.083 Step Time 21626000 43252.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46832e+03 2.44613e+04 1.78873e+04 1.89320e+02 3.45951e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56193e+04 -1.92146e+03 -2.58399e+05 6.40262e+02 -1.43596e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50938e+04 -8.85017e+04 7.37041e+05 2.94894e+02 9.95768e+00 Constr. rmsd 2.98826e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21626999 vol min/aver 0.374! load imb.: force 12.3% pme mesh/force 1.082 Step Time 21627000 43254.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49215e+03 2.45728e+04 1.78640e+04 1.98594e+02 3.43074e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57886e+04 -1.86674e+03 -2.58958e+05 6.71042e+02 -1.43807e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47927e+04 -8.90139e+04 7.37086e+05 2.93282e+02 1.00468e+02 Constr. rmsd 2.91046e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21627999 vol min/aver 0.349! load imb.: force 13.0% pme mesh/force 1.055 Step Time 21628000 43256.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43300e+03 2.38287e+04 1.78514e+04 1.69043e+02 3.51481e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57665e+04 -1.88741e+03 -2.58945e+05 5.75901e+02 -1.44693e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42477e+04 -9.04457e+04 7.37105e+05 2.90365e+02 2.81592e+02 Constr. rmsd 2.97535e-06 DD step 21628999 vol min/aver 0.370 load imb.: force 8.6% pme mesh/force 1.069 Step Time 21629000 43258.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30501e+03 2.43458e+04 1.80071e+04 1.89539e+02 3.41268e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57209e+04 -1.80541e+03 -2.59403e+05 6.17737e+02 -1.44610e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50163e+04 -8.95935e+04 7.37158e+05 2.94479e+02 2.01304e+02 Constr. rmsd 2.98528e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21629999 vol min/aver 0.381! load imb.: force 8.9% pme mesh/force 1.093 Step Time 21630000 43260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46813e+03 2.46057e+04 1.80375e+04 2.34951e+02 3.44694e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58224e+04 -2.62397e+03 -2.57793e+05 6.21878e+02 -1.43179e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56411e+04 -8.75380e+04 7.37211e+05 2.97823e+02 -6.04119e+01 Constr. rmsd 3.07147e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21630999 vol min/aver 0.368! load imb.: force 10.9% pme mesh/force 1.094 Step Time 21631000 43262.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46605e+03 2.45181e+04 1.80075e+04 2.24228e+02 3.43727e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57602e+04 -2.47371e+03 -2.58532e+05 6.43756e+02 -1.43948e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55099e+04 -8.84383e+04 7.37432e+05 2.97121e+02 -1.02898e+02 Constr. rmsd 2.92920e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21631999 vol min/aver 0.371! load imb.: force 9.4% pme mesh/force 1.117 Step Time 21632000 43264.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44997e+03 2.42436e+04 1.80269e+04 1.76582e+02 3.64131e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59084e+04 -2.07967e+03 -2.59258e+05 6.26989e+02 -1.44264e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55344e+04 -8.87292e+04 7.37420e+05 2.97252e+02 7.52088e+02 Constr. rmsd 3.06428e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21632999 vol min/aver 0.366! load imb.: force 8.6% pme mesh/force 1.064 Step Time 21633000 43266.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56551e+03 2.40162e+04 1.80617e+04 1.87764e+02 3.44717e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56890e+04 -3.00451e+03 -2.58398e+05 6.36947e+02 -1.44799e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52889e+04 -8.95097e+04 7.37589e+05 2.95938e+02 -3.50315e+02 Constr. rmsd 2.96629e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21633999 vol min/aver 0.376! load imb.: force 11.7% pme mesh/force 1.073 Step Time 21634000 43268.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48001e+03 2.37838e+04 1.79353e+04 1.71538e+02 3.45837e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58785e+04 -2.35136e+03 -2.59686e+05 6.65416e+02 -1.45664e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51636e+04 -9.05007e+04 7.37524e+05 2.95267e+02 9.47458e+01 Constr. rmsd 3.00331e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21634999 vol min/aver 0.351! load imb.: force 16.4% pme mesh/force 1.059 Step Time 21635000 43270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37822e+03 2.39734e+04 1.81122e+04 2.09925e+02 3.40980e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56391e+04 -2.34854e+03 -2.59115e+05 6.43608e+02 -1.45098e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52451e+04 -8.98526e+04 7.37663e+05 2.95703e+02 5.11208e+02 Constr. rmsd 2.93987e-06 DD step 21635999 vol min/aver 0.365 load imb.: force 18.3% pme mesh/force 1.054 Step Time 21636000 43272.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50163e+03 2.43802e+04 1.79792e+04 1.54824e+02 3.43826e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56199e+04 -2.65980e+03 -2.58285e+05 6.57501e+02 -1.44213e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49566e+04 -8.92568e+04 7.37734e+05 2.94159e+02 7.85691e+00 Constr. rmsd 3.02263e-06 DD step 21636999 vol min/aver 0.361 load imb.: force 9.7% pme mesh/force 1.041 Step Time 21637000 43274.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38038e+03 2.45720e+04 1.78699e+04 1.73582e+02 3.47605e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56929e+04 -2.64643e+03 -2.58713e+05 5.97337e+02 -1.44597e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45038e+04 -9.00932e+04 7.37931e+05 2.91736e+02 5.11344e+02 Constr. rmsd 2.90220e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21637999 vol min/aver 0.358! load imb.: force 9.2% pme mesh/force 1.062 Step Time 21638000 43276.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37848e+03 2.40772e+04 1.77666e+04 1.83874e+02 3.45129e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58666e+04 -2.13521e+03 -2.59504e+05 6.93901e+02 -1.45221e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51741e+04 -9.00466e+04 7.37896e+05 2.95324e+02 -5.87225e+01 Constr. rmsd 3.05839e-06 DD step 21638999 vol min/aver 0.340 load imb.: force 16.0% pme mesh/force 1.058 Step Time 21639000 43278.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46779e+03 2.46158e+04 1.79309e+04 1.66173e+02 3.36876e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57796e+04 -2.24591e+03 -2.59198e+05 6.66555e+02 -1.44448e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51841e+04 -8.92644e+04 7.37879e+05 2.95377e+02 2.44660e+02 Constr. rmsd 2.96204e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21639999 vol min/aver 0.343! load imb.: force 11.3% pme mesh/force 1.036 Step Time 21640000 43280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49917e+03 2.43750e+04 1.79622e+04 1.90552e+02 3.50986e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58477e+04 -2.19576e+03 -2.59029e+05 6.42100e+02 -1.44199e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49997e+04 -8.91989e+04 7.37743e+05 2.94390e+02 1.65462e+02 Constr. rmsd 2.85696e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21640999 vol min/aver 0.369! load imb.: force 13.2% pme mesh/force 1.096 Step Time 21641000 43282.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40474e+03 2.46664e+04 1.81571e+04 2.20917e+02 3.46864e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57287e+04 -2.82927e+03 -2.57975e+05 6.36848e+02 -1.43521e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52512e+04 -8.82698e+04 7.37738e+05 2.95736e+02 1.14322e+02 Constr. rmsd 2.98308e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21641999 vol min/aver 0.359! load imb.: force 10.4% pme mesh/force 1.045 Step Time 21642000 43284.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54995e+03 2.40840e+04 1.81283e+04 2.25892e+02 3.49657e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58480e+04 -1.93165e+03 -2.59724e+05 6.20433e+02 -1.44702e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55773e+04 -8.91250e+04 7.37675e+05 2.97482e+02 1.90790e+02 Constr. rmsd 2.96016e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21642999 vol min/aver 0.364! load imb.: force 10.8% pme mesh/force 1.039 Step Time 21643000 43286.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55520e+03 2.39055e+04 1.79368e+04 1.78410e+02 3.50989e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58550e+04 -1.93913e+03 -2.58664e+05 6.30188e+02 -1.44032e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51602e+04 -8.88720e+04 7.37651e+05 2.95249e+02 3.49659e+02 Constr. rmsd 3.03051e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21643999 vol min/aver 0.338! load imb.: force 10.7% pme mesh/force 1.066 Step Time 21644000 43288.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28077e+03 2.40667e+04 1.78907e+04 1.79122e+02 3.46824e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58486e+04 -2.49766e+03 -2.58322e+05 5.93309e+02 -1.44492e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52085e+04 -8.92834e+04 7.37705e+05 2.95507e+02 -1.91793e+02 Constr. rmsd 2.96149e-06 DD step 21644999 vol min/aver 0.345 load imb.: force 7.0% pme mesh/force 1.149 Step Time 21645000 43290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28913e+03 2.43489e+04 1.79378e+04 2.17150e+02 3.49473e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57539e+04 -1.76177e+03 -2.58839e+05 6.39930e+02 -1.43919e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52059e+04 -8.87131e+04 7.37861e+05 2.95494e+02 2.41237e+02 Constr. rmsd 2.87509e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21645999 vol min/aver 0.348! load imb.: force 10.2% pme mesh/force 1.055 Step Time 21646000 43292.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47886e+03 2.42740e+04 1.76240e+04 1.66582e+02 3.33569e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58882e+04 -1.54241e+03 -2.59463e+05 6.47140e+02 -1.44591e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48099e+04 -8.97810e+04 7.37992e+05 2.93374e+02 -4.65015e+00 Constr. rmsd 2.93835e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21646999 vol min/aver 0.354! load imb.: force 8.7% pme mesh/force 1.093 Step Time 21647000 43294.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51713e+03 2.43266e+04 1.78486e+04 1.47566e+02 3.30038e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57442e+04 -1.80731e+03 -2.59449e+05 6.36416e+02 -1.44736e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51114e+04 -8.96244e+04 7.37949e+05 2.94988e+02 5.47739e+01 Constr. rmsd 2.89511e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21647999 vol min/aver 0.359! load imb.: force 9.4% pme mesh/force 1.075 Step Time 21648000 43296.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52018e+03 2.43382e+04 1.78274e+04 1.96463e+02 3.58084e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58501e+04 -1.99449e+03 -2.58513e+05 6.33697e+02 -1.43561e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60495e+04 -8.75111e+04 7.37968e+05 3.00009e+02 2.01361e+01 Constr. rmsd 3.05992e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21648999 vol min/aver 0.367! load imb.: force 11.3% pme mesh/force 1.110 Step Time 21649000 43298.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36307e+03 2.46541e+04 1.79484e+04 1.86484e+02 3.37845e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58947e+04 -3.00174e+03 -2.58175e+05 6.17947e+02 -1.44134e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55730e+04 -8.85610e+04 7.38080e+05 2.97459e+02 -3.59278e+02 Constr. rmsd 3.03764e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21649999 vol min/aver 0.357! load imb.: force 11.9% pme mesh/force 1.110 Step Time 21650000 43300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37283e+03 2.44336e+04 1.78604e+04 2.00368e+02 3.29874e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60262e+04 -2.45164e+03 -2.58473e+05 6.46807e+02 -1.44086e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56673e+04 -8.84188e+04 7.38138e+05 2.97963e+02 -4.52977e+02 Constr. rmsd 2.97183e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21650999 vol min/aver 0.357! load imb.: force 10.2% pme mesh/force 1.105 Step Time 21651000 43302.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63180e+03 2.45518e+04 1.76670e+04 1.94159e+02 3.34542e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56614e+04 -1.92421e+03 -2.58821e+05 6.18903e+02 -1.44075e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59961e+04 -8.80786e+04 7.38228e+05 2.99723e+02 -1.52369e+02 Constr. rmsd 3.03002e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21651999 vol min/aver 0.365! load imb.: force 10.0% pme mesh/force 1.152 Step Time 21652000 43304.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39542e+03 2.45790e+04 1.78849e+04 1.85868e+02 3.49969e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59780e+04 -2.25694e+03 -2.58438e+05 6.40726e+02 -1.43531e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52192e+04 -8.83118e+04 7.38323e+05 2.95565e+02 4.51496e+02 Constr. rmsd 2.94853e-06 DD step 21652999 vol min/aver 0.364 load imb.: force 10.8% pme mesh/force 1.091 Step Time 21653000 43306.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57691e+03 2.40291e+04 1.79560e+04 1.78642e+02 3.51745e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59871e+04 -2.00408e+03 -2.59837e+05 6.37719e+02 -1.44958e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50566e+04 -8.99017e+04 7.38412e+05 2.94694e+02 4.37946e+02 Constr. rmsd 2.93916e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21653999 vol min/aver 0.346! load imb.: force 10.6% pme mesh/force 1.105 Step Time 21654000 43308.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56602e+03 2.47724e+04 1.78091e+04 1.62827e+02 3.44586e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60360e+04 -2.63970e+03 -2.59066e+05 6.02594e+02 -1.44311e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51094e+04 -8.92017e+04 7.38290e+05 2.94977e+02 -9.59853e+01 Constr. rmsd 2.95321e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21654999 vol min/aver 0.343! load imb.: force 11.9% pme mesh/force 1.095 Step Time 21655000 43310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34421e+03 2.46790e+04 1.78793e+04 1.64499e+02 3.37928e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61642e+04 -2.22888e+03 -2.58829e+05 6.78281e+02 -1.43769e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49894e+04 -8.87801e+04 7.38187e+05 2.94335e+02 2.79953e+02 Constr. rmsd 3.12154e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21655999 vol min/aver 0.354! load imb.: force 10.5% pme mesh/force 1.140 Step Time 21656000 43312.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.86095e+03 2.43826e+04 1.77772e+04 1.95660e+02 3.40010e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60285e+04 -1.97830e+03 -2.58642e+05 6.90518e+02 -1.43285e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47551e+04 -8.85299e+04 7.38315e+05 2.93081e+02 -3.24151e+02 Constr. rmsd 2.92426e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21656999 vol min/aver 0.347! load imb.: force 9.3% pme mesh/force 1.091 Step Time 21657000 43314.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50240e+03 2.44706e+04 1.76265e+04 2.15620e+02 3.40989e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63088e+04 -1.32205e+03 -2.60072e+05 6.66002e+02 -1.44194e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57083e+04 -8.84860e+04 7.38518e+05 2.98183e+02 6.33449e+02 Constr. rmsd 2.99926e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21657999 vol min/aver 0.329! load imb.: force 9.4% pme mesh/force 1.104 Step Time 21658000 43316.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45137e+03 2.44522e+04 1.79122e+04 1.56535e+02 3.43448e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61750e+04 -1.85759e+03 -2.59264e+05 6.28306e+02 -1.43911e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62416e+04 -8.76695e+04 7.38365e+05 3.01037e+02 2.71688e+01 Constr. rmsd 3.10976e-06 DD step 21658999 vol min/aver 0.329 load imb.: force 9.4% pme mesh/force 1.127 Step Time 21659000 43318.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55116e+03 2.44943e+04 1.78438e+04 1.89460e+02 3.45534e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61426e+04 -2.50990e+03 -2.58867e+05 6.65962e+02 -1.44034e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52019e+04 -8.88319e+04 7.38360e+05 2.95472e+02 -1.31802e+02 Constr. rmsd 2.98599e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21659999 vol min/aver 0.339! load imb.: force 10.8% pme mesh/force 1.111 Step Time 21660000 43320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53126e+03 2.41169e+04 1.77354e+04 1.56879e+02 3.42221e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57972e+04 -2.70552e+03 -2.58198e+05 6.16447e+02 -1.44527e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51515e+04 -8.93756e+04 7.38505e+05 2.95203e+02 -1.77000e+02 Constr. rmsd 2.86847e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21660999 vol min/aver 0.364! load imb.: force 10.2% pme mesh/force 1.104 Step Time 21661000 43322.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51343e+03 2.40880e+04 1.79624e+04 2.12011e+02 3.46613e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59441e+04 -2.27975e+03 -2.58413e+05 6.24797e+02 -1.43882e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58756e+04 -8.80066e+04 7.38446e+05 2.99078e+02 -1.66288e+02 Constr. rmsd 3.13749e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21661999 vol min/aver 0.336! load imb.: force 9.6% pme mesh/force 1.107 Step Time 21662000 43324.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43701e+03 2.46012e+04 1.78895e+04 1.60530e+02 3.39418e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59346e+04 -2.42481e+03 -2.57776e+05 6.69100e+02 -1.43115e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48925e+04 -8.82221e+04 7.38540e+05 2.93816e+02 -2.79424e+02 Constr. rmsd 3.15014e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21662999 vol min/aver 0.344! load imb.: force 9.6% pme mesh/force 1.082 Step Time 21663000 43326.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36769e+03 2.44190e+04 1.77374e+04 1.92382e+02 3.45548e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57672e+04 -2.74193e+03 -2.58201e+05 6.93507e+02 -1.44310e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50608e+04 -8.92491e+04 7.38572e+05 2.94717e+02 -1.10868e+02 Constr. rmsd 2.79777e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21663999 vol min/aver 0.350! load imb.: force 11.1% pme mesh/force 1.089 Step Time 21664000 43328.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54446e+03 2.43846e+04 1.79667e+04 2.07797e+02 3.39635e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56070e+04 -2.18489e+03 -2.59362e+05 6.28904e+02 -1.44811e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48725e+04 -8.99388e+04 7.38581e+05 2.93709e+02 1.16433e+02 Constr. rmsd 2.90303e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21664999 vol min/aver 0.346! load imb.: force 11.4% pme mesh/force 1.088 Step Time 21665000 43330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.74088e+03 2.45847e+04 1.78339e+04 1.89921e+02 3.48760e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59167e+04 -2.12357e+03 -2.58571e+05 6.43235e+02 -1.43298e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54593e+04 -8.78384e+04 7.38709e+05 2.96850e+02 1.69570e+02 Constr. rmsd 2.93255e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21665999 vol min/aver 0.328! load imb.: force 11.2% pme mesh/force 1.113 Step Time 21666000 43332.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53864e+03 2.46591e+04 1.79146e+04 1.89017e+02 3.37246e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61428e+04 -2.60508e+03 -2.58381e+05 6.42451e+02 -1.43527e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53251e+04 -8.82021e+04 7.38707e+05 2.96132e+02 -1.33083e+02 Constr. rmsd 3.06774e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21666999 vol min/aver 0.289! load imb.: force 11.7% pme mesh/force 1.121 Step Time 21667000 43334.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47939e+03 2.46586e+04 1.79047e+04 1.97443e+02 3.31337e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58239e+04 -2.07020e+03 -2.59169e+05 6.34698e+02 -1.44227e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52452e+04 -8.89815e+04 7.38802e+05 2.95704e+02 1.23062e+02 Constr. rmsd 3.00979e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21667999 vol min/aver 0.342! load imb.: force 10.3% pme mesh/force 1.133 Step Time 21668000 43336.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55536e+03 2.44823e+04 1.78912e+04 1.85176e+02 3.53270e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60136e+04 -2.48337e+03 -2.58780e+05 6.08862e+02 -1.43994e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49514e+04 -8.90427e+04 7.38690e+05 2.94132e+02 7.98128e+01 Constr. rmsd 3.02382e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21668999 vol min/aver 0.338! load imb.: force 9.2% pme mesh/force 1.121 Step Time 21669000 43338.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54738e+03 2.44277e+04 1.79504e+04 1.49203e+02 3.38443e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57205e+04 -2.16680e+03 -2.58523e+05 6.17166e+02 -1.43893e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58962e+04 -8.79966e+04 7.38735e+05 2.99189e+02 -2.67988e+02 Constr. rmsd 2.87753e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21669999 vol min/aver 0.346! load imb.: force 9.2% pme mesh/force 1.136 Step Time 21670000 43340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56647e+03 2.45190e+04 1.79554e+04 1.93347e+02 3.41648e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58378e+04 -2.29879e+03 -2.58536e+05 6.06344e+02 -1.43740e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57722e+04 -8.79680e+04 7.38952e+05 2.98525e+02 -1.70451e+02 Constr. rmsd 2.93525e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21670999 vol min/aver 0.322! load imb.: force 12.2% pme mesh/force 1.057 Step Time 21671000 43342.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42319e+03 2.47778e+04 1.77814e+04 1.79264e+02 3.45736e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58627e+04 -2.07871e+03 -2.58773e+05 6.17199e+02 -1.43753e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54118e+04 -8.83410e+04 7.39059e+05 2.96596e+02 2.58652e+02 Constr. rmsd 3.00429e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21671999 vol min/aver 0.345! load imb.: force 10.7% pme mesh/force 1.102 Step Time 21672000 43344.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58796e+03 2.43622e+04 1.78106e+04 1.73504e+02 3.36110e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59019e+04 -2.11579e+03 -2.58634e+05 6.65549e+02 -1.43887e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52300e+04 -8.86572e+04 7.39193e+05 2.95623e+02 2.38754e+02 Constr. rmsd 2.92528e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21672999 vol min/aver 0.311! load imb.: force 13.8% pme mesh/force 1.095 Step Time 21673000 43346.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72471e+03 2.45959e+04 1.78982e+04 2.30053e+02 3.51819e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58944e+04 -2.13143e+03 -2.58778e+05 7.01012e+02 -1.43347e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47879e+04 -8.85593e+04 7.39172e+05 2.93256e+02 2.31352e+01 Constr. rmsd 2.93884e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21673999 vol min/aver 0.324! load imb.: force 11.9% pme mesh/force 1.108 Step Time 21674000 43348.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57380e+03 2.41128e+04 1.78677e+04 2.52904e+02 3.47288e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57252e+04 -2.44164e+03 -2.58882e+05 6.53359e+02 -1.44665e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53269e+04 -8.93381e+04 7.39204e+05 2.96142e+02 -3.57256e+02 Constr. rmsd 2.86211e-06 DD step 21674999 vol min/aver 0.333 load imb.: force 13.9% pme mesh/force 1.099 Step Time 21675000 43350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38408e+03 2.43031e+04 1.79290e+04 2.12358e+02 3.46116e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58676e+04 -2.46230e+03 -2.58729e+05 6.29183e+02 -1.44405e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48998e+04 -8.95054e+04 7.39264e+05 2.93856e+02 2.37051e+02 Constr. rmsd 3.16619e-06 DD step 21675999 vol min/aver 0.319 load imb.: force 9.6% pme mesh/force 1.128 Step Time 21676000 43352.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52604e+03 2.37486e+04 1.78759e+04 1.51069e+02 3.51396e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60220e+04 -2.87732e+03 -2.58481e+05 6.31010e+02 -1.44889e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49526e+04 -8.99368e+04 7.39192e+05 2.94138e+02 -2.57826e+02 Constr. rmsd 3.05496e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21676999 vol min/aver 0.317! load imb.: force 13.9% pme mesh/force 1.115 Step Time 21677000 43354.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63931e+03 2.40151e+04 1.79606e+04 2.34237e+02 3.51420e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57784e+04 -1.96768e+03 -2.58771e+05 6.82660e+02 -1.43914e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54869e+04 -8.84272e+04 7.39232e+05 2.96998e+02 5.32552e+01 Constr. rmsd 3.10266e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21677999 vol min/aver 0.317! load imb.: force 12.0% pme mesh/force 1.112 Step Time 21678000 43356.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46296e+03 2.42928e+04 1.79449e+04 1.76012e+02 3.43094e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56455e+04 -2.76582e+03 -2.58169e+05 6.10055e+02 -1.44372e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54935e+04 -8.88785e+04 7.39193e+05 2.97033e+02 4.36566e+01 Constr. rmsd 3.00638e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21678999 vol min/aver 0.330! load imb.: force 10.3% pme mesh/force 1.081 Step Time 21679000 43358.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44063e+03 2.44301e+04 1.79568e+04 1.72816e+02 3.38565e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57939e+04 -2.36907e+03 -2.58322e+05 6.51949e+02 -1.43859e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49532e+04 -8.89057e+04 7.39242e+05 2.94141e+02 2.15331e+02 Constr. rmsd 3.03590e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21679999 vol min/aver 0.325! load imb.: force 10.6% pme mesh/force 1.121 Step Time 21680000 43360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23205e+03 2.43305e+04 1.76834e+04 2.12238e+02 3.40035e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59346e+04 -2.25579e+03 -2.59288e+05 6.43939e+02 -1.45106e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55664e+04 -8.95400e+04 7.39156e+05 2.97423e+02 -2.71175e+01 Constr. rmsd 3.01925e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21680999 vol min/aver 0.322! load imb.: force 13.5% pme mesh/force 1.116 Step Time 21681000 43362.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63509e+03 2.45388e+04 1.79290e+04 1.90816e+02 3.45544e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56985e+04 -2.54885e+03 -2.58082e+05 6.57425e+02 -1.43526e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56050e+04 -8.79206e+04 7.39229e+05 2.97630e+02 -1.12660e+02 Constr. rmsd 2.93834e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21681999 vol min/aver 0.303! load imb.: force 9.5% pme mesh/force 1.090 Step Time 21682000 43364.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45779e+03 2.48249e+04 1.79019e+04 2.04659e+02 3.47180e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57424e+04 -2.39993e+03 -2.58339e+05 6.08068e+02 -1.43527e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54917e+04 -8.80357e+04 7.39378e+05 2.97023e+02 4.88114e+02 Constr. rmsd 2.94496e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21682999 vol min/aver 0.335! load imb.: force 12.2% pme mesh/force 1.099 Step Time 21683000 43366.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41710e+03 2.47520e+04 1.81777e+04 1.84997e+02 3.53027e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58958e+04 -2.52436e+03 -2.58437e+05 6.59945e+02 -1.43343e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52990e+04 -8.80445e+04 7.39415e+05 2.95992e+02 3.25030e+02 Constr. rmsd 2.91947e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21683999 vol min/aver 0.337! load imb.: force 12.3% pme mesh/force 1.075 Step Time 21684000 43368.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53342e+03 2.39654e+04 1.78796e+04 1.75845e+02 3.38014e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57082e+04 -2.24938e+03 -2.59005e+05 6.51115e+02 -1.44961e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50384e+04 -8.99228e+04 7.39427e+05 2.94597e+02 2.36748e+02 Constr. rmsd 2.93325e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21684999 vol min/aver 0.334! load imb.: force 9.6% pme mesh/force 1.111 Step Time 21685000 43370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52506e+03 2.41028e+04 1.78973e+04 2.20333e+02 3.40612e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56588e+04 -1.78358e+03 -2.59586e+05 6.23506e+02 -1.44935e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53113e+04 -8.96240e+04 7.39365e+05 2.96058e+02 3.82106e+02 Constr. rmsd 2.98231e-06 DD step 21685999 vol min/aver 0.342 load imb.: force 13.3% pme mesh/force 1.104 Step Time 21686000 43372.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48137e+03 2.41901e+04 1.80372e+04 2.14063e+02 3.52910e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55658e+04 -2.66551e+03 -2.58399e+05 6.62355e+02 -1.44385e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55614e+04 -8.88233e+04 7.39458e+05 2.97397e+02 -6.09136e+01 Constr. rmsd 3.03792e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21686999 vol min/aver 0.333! load imb.: force 11.9% pme mesh/force 1.100 Step Time 21687000 43374.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58753e+03 2.46420e+04 1.79353e+04 2.23956e+02 3.43698e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57615e+04 -2.34880e+03 -2.58056e+05 6.44124e+02 -1.43173e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54958e+04 -8.76775e+04 7.39507e+05 2.97045e+02 3.79448e+01 Constr. rmsd 3.16791e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21687999 vol min/aver 0.337! load imb.: force 10.1% pme mesh/force 1.093 Step Time 21688000 43376.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47958e+03 2.46560e+04 1.79180e+04 1.79262e+02 3.42668e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57952e+04 -2.44425e+03 -2.57925e+05 6.36603e+02 -1.43278e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57820e+04 -8.74959e+04 7.39436e+05 2.98577e+02 -5.84247e+01 Constr. rmsd 3.09583e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21688999 vol min/aver 0.332! load imb.: force 7.3% pme mesh/force 1.106 Step Time 21689000 43378.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51295e+03 2.42170e+04 1.78879e+04 2.00065e+02 3.51159e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55421e+04 -1.79486e+03 -2.58784e+05 6.16829e+02 -1.44090e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57992e+04 -8.82907e+04 7.39477e+05 2.98669e+02 1.45355e+02 Constr. rmsd 3.00182e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21689999 vol min/aver 0.343! load imb.: force 8.2% pme mesh/force 1.076 Step Time 21690000 43380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48035e+03 2.45361e+04 1.80374e+04 2.21138e+02 3.45531e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56328e+04 -2.10414e+03 -2.58684e+05 6.08462e+02 -1.43816e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49956e+04 -8.88205e+04 7.39779e+05 2.94368e+02 7.67716e+02 Constr. rmsd 3.07407e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21690999 vol min/aver 0.314! load imb.: force 12.0% pme mesh/force 1.084 Step Time 21691000 43382.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38638e+03 2.48303e+04 1.80323e+04 1.88670e+02 3.33977e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54533e+04 -2.60874e+03 -2.58243e+05 6.03450e+02 -1.44018e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49123e+04 -8.91057e+04 7.39727e+05 2.93922e+02 -6.28800e+02 Constr. rmsd 2.97910e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21691999 vol min/aver 0.326! load imb.: force 9.7% pme mesh/force 1.086 Step Time 21692000 43384.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36720e+03 2.42693e+04 1.78709e+04 1.98420e+02 3.51932e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54884e+04 -1.79460e+03 -2.59573e+05 6.37455e+02 -1.45016e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54560e+04 -8.95601e+04 7.39774e+05 2.96832e+02 3.97458e+02 Constr. rmsd 2.84329e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21692999 vol min/aver 0.345! load imb.: force 10.9% pme mesh/force 1.070 Step Time 21693000 43386.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58711e+03 2.46624e+04 1.81475e+04 1.67663e+02 3.43523e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55589e+04 -2.56492e+03 -2.58146e+05 6.43569e+02 -1.43509e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45312e+04 -8.89773e+04 7.39967e+05 2.91882e+02 -6.85822e+01 Constr. rmsd 2.95826e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21693999 vol min/aver 0.332! load imb.: force 9.8% pme mesh/force 1.094 Step Time 21694000 43388.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38244e+03 2.44657e+04 1.79909e+04 2.06286e+02 3.47213e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54296e+04 -2.40001e+03 -2.58786e+05 6.48011e+02 -1.44591e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55992e+04 -8.89917e+04 7.39954e+05 2.97599e+02 2.58605e+02 Constr. rmsd 3.05617e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21694999 vol min/aver 0.342! load imb.: force 12.4% pme mesh/force 1.078 Step Time 21695000 43390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56513e+03 2.41487e+04 1.78270e+04 1.86612e+02 3.43942e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55356e+04 -2.61753e+03 -2.58132e+05 6.49193e+02 -1.44398e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47429e+04 -8.96549e+04 7.39928e+05 2.93016e+02 -7.64531e+01 Constr. rmsd 2.95772e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21695999 vol min/aver 0.342! load imb.: force 9.9% pme mesh/force 1.068 Step Time 21696000 43392.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42938e+03 2.42189e+04 1.77475e+04 1.74437e+02 3.43966e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58846e+04 -2.33726e+03 -2.59128e+05 6.32601e+02 -1.44939e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54795e+04 -8.94590e+04 7.39996e+05 2.96958e+02 -6.96438e+00 Constr. rmsd 3.10994e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21696999 vol min/aver 0.305! load imb.: force 9.8% pme mesh/force 1.082 Step Time 21697000 43394.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53138e+03 2.43156e+04 1.77994e+04 2.13193e+02 3.43185e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57966e+04 -2.21319e+03 -2.59870e+05 6.45961e+02 -1.45349e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47025e+04 -9.06466e+04 7.40133e+05 2.92799e+02 -2.33492e+01 Constr. rmsd 3.01493e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21697999 vol min/aver 0.304! load imb.: force 10.6% pme mesh/force 1.068 Step Time 21698000 43396.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34398e+03 2.39794e+04 1.80229e+04 1.73521e+02 3.49255e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55882e+04 -3.09175e+03 -2.58549e+05 6.24644e+02 -1.45415e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47911e+04 -9.06243e+04 7.40108e+05 2.93273e+02 -8.78886e+00 Constr. rmsd 2.94906e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21698999 vol min/aver 0.339! load imb.: force 13.2% pme mesh/force 1.094 Step Time 21699000 43398.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46047e+03 2.45905e+04 1.79297e+04 1.66576e+02 3.37666e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55984e+04 -2.83295e+03 -2.58736e+05 6.80623e+02 -1.44766e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51621e+04 -8.96041e+04 7.40269e+05 2.95259e+02 -6.66787e+01 Constr. rmsd 2.92879e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21699999 vol min/aver 0.319! load imb.: force 12.0% pme mesh/force 1.048 Step Time 21700000 43400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46807e+03 2.45448e+04 1.80008e+04 1.67552e+02 3.39467e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53094e+04 -2.53099e+03 -2.58295e+05 6.67128e+02 -1.44274e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50995e+04 -8.91740e+04 7.40146e+05 2.94924e+02 9.43014e+01 Constr. rmsd 3.02948e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21700999 vol min/aver 0.307! load imb.: force 8.4% pme mesh/force 1.102 Step Time 21701000 43402.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49477e+03 2.43115e+04 1.80136e+04 2.28152e+02 3.46496e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54944e+04 -2.42909e+03 -2.58831e+05 6.32950e+02 -1.44619e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51378e+04 -8.94816e+04 7.40078e+05 2.95129e+02 4.73549e+02 Constr. rmsd 2.99863e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21701999 vol min/aver 0.319! load imb.: force 10.7% pme mesh/force 1.134 Step Time 21702000 43404.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30807e+03 2.47046e+04 1.80344e+04 2.24369e+02 3.52020e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57113e+04 -2.35549e+03 -2.58327e+05 6.09409e+02 -1.43570e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48258e+04 -8.87443e+04 7.40168e+05 2.93459e+02 1.33768e+02 Constr. rmsd 2.90513e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21702999 vol min/aver 0.299! load imb.: force 10.4% pme mesh/force 1.107 Step Time 21703000 43406.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55443e+03 2.45410e+04 1.80429e+04 2.00876e+02 3.48661e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56401e+04 -2.59860e+03 -2.57363e+05 6.04525e+02 -1.42891e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52587e+04 -8.76326e+04 7.40170e+05 2.95776e+02 9.17674e+01 Constr. rmsd 3.01067e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21703999 vol min/aver 0.291! load imb.: force 12.9% pme mesh/force 1.073 Step Time 21704000 43408.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43313e+03 2.41912e+04 1.78723e+04 1.97136e+02 3.50045e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56310e+04 -2.66153e+03 -2.57980e+05 6.03842e+02 -1.44213e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51221e+04 -8.90908e+04 7.40186e+05 2.95045e+02 8.10685e+01 Constr. rmsd 2.95407e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21704999 vol min/aver 0.292! load imb.: force 9.6% pme mesh/force 1.076 Step Time 21705000 43410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54416e+03 2.40739e+04 1.79468e+04 1.79004e+02 3.45587e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57724e+04 -2.93710e+03 -2.57691e+05 6.28112e+02 -1.44027e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58393e+04 -8.81881e+04 7.40059e+05 2.98884e+02 -5.86758e+02 Constr. rmsd 3.11666e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21705999 vol min/aver 0.302! load imb.: force 13.1% pme mesh/force 1.067 Step Time 21706000 43412.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44328e+03 2.43403e+04 1.78258e+04 1.65571e+02 3.33735e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56843e+04 -2.42533e+03 -2.58508e+05 6.07950e+02 -1.44529e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54708e+04 -8.90579e+04 7.40166e+05 2.96911e+02 1.17022e+02 Constr. rmsd 3.04137e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21706999 vol min/aver 0.304! load imb.: force 13.8% pme mesh/force 1.111 Step Time 21707000 43414.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44800e+03 2.46418e+04 1.79084e+04 1.76635e+02 3.50496e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57465e+04 -2.77668e+03 -2.58750e+05 6.55851e+02 -1.44445e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46763e+04 -8.97683e+04 7.40454e+05 2.92659e+02 -1.66550e+02 Constr. rmsd 2.97645e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21707999 vol min/aver 0.315! load imb.: force 10.7% pme mesh/force 1.048 Step Time 21708000 43416.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44996e+03 2.42067e+04 1.77398e+04 1.91280e+02 3.44460e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57403e+04 -2.44363e+03 -2.58800e+05 6.37565e+02 -1.44833e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52622e+04 -8.95710e+04 7.40437e+05 2.95795e+02 3.19743e+02 Constr. rmsd 3.16532e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21708999 vol min/aver 0.323! load imb.: force 9.4% pme mesh/force 1.088 Step Time 21709000 43418.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45102e+03 2.39240e+04 1.79187e+04 1.66409e+02 3.48103e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56092e+04 -3.30808e+03 -2.58091e+05 6.32312e+02 -1.45216e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49601e+04 -9.02564e+04 7.40470e+05 2.94178e+02 -6.18327e+01 Constr. rmsd 2.99632e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21709999 vol min/aver 0.354! load imb.: force 12.2% pme mesh/force 1.115 Step Time 21710000 43420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43405e+03 2.42106e+04 1.79504e+04 1.95845e+02 3.51947e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59064e+04 -2.03040e+03 -2.59242e+05 6.44507e+02 -1.44411e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50006e+04 -8.94108e+04 7.40645e+05 2.94395e+02 8.98338e+01 Constr. rmsd 3.11305e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21710999 vol min/aver 0.327! load imb.: force 8.3% pme mesh/force 1.056 Step Time 21711000 43422.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43913e+03 2.41244e+04 1.77839e+04 1.96732e+02 3.38507e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56644e+04 -2.49239e+03 -2.59077e+05 6.77516e+02 -1.45298e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46931e+04 -9.06048e+04 7.40611e+05 2.92749e+02 -5.57363e+02 Constr. rmsd 2.87394e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21711999 vol min/aver 0.340! load imb.: force 12.8% pme mesh/force 1.042 Step Time 21712000 43424.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70975e+03 2.41970e+04 1.79521e+04 1.67702e+02 3.42530e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57291e+04 -2.40645e+03 -2.58834e+05 6.50756e+02 -1.44409e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51694e+04 -8.92396e+04 7.40724e+05 2.95298e+02 -1.75723e+02 Constr. rmsd 2.89431e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21712999 vol min/aver 0.338! load imb.: force 8.8% pme mesh/force 1.075 Step Time 21713000 43426.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39841e+03 2.43046e+04 1.78922e+04 1.98455e+02 3.43866e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57704e+04 -2.77166e+03 -2.58249e+05 6.31374e+02 -1.44387e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57079e+04 -8.86787e+04 7.40714e+05 2.98181e+02 1.49251e+02 Constr. rmsd 2.93976e-06 DD step 21713999 vol min/aver 0.309 load imb.: force 29.4% pme mesh/force 0.976 Step Time 21714000 43428.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42284e+03 2.42909e+04 1.80087e+04 1.66475e+02 3.35230e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57929e+04 -3.02040e+03 -2.57584e+05 6.37939e+02 -1.43932e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55541e+04 -8.83778e+04 7.40602e+05 2.97357e+02 1.48050e+02 Constr. rmsd 3.15942e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21714999 vol min/aver 0.302! load imb.: force 15.3% pme mesh/force 1.074 Step Time 21715000 43430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42965e+03 2.42260e+04 1.77837e+04 2.48182e+02 3.42405e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58228e+04 -2.55749e+03 -2.58346e+05 6.55090e+02 -1.44314e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56147e+04 -8.86993e+04 7.40691e+05 2.97682e+02 7.43948e+01 Constr. rmsd 3.11563e-06 DD step 21715999 vol min/aver 0.417 load imb.: force 23.0% pme mesh/force 1.022 Step Time 21716000 43432.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.73697e+03 2.40841e+04 1.79363e+04 1.60199e+02 3.42546e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56843e+04 -2.29083e+03 -2.58848e+05 6.48986e+02 -1.44463e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62472e+04 -8.82155e+04 7.40678e+05 3.01067e+02 1.31483e+01 Constr. rmsd 3.14422e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21716999 vol min/aver 0.308! load imb.: force 28.0% pme mesh/force 0.995 Step Time 21717000 43434.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43414e+03 2.44296e+04 1.79123e+04 1.84999e+02 3.54759e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58563e+04 -2.96465e+03 -2.58005e+05 6.47321e+02 -1.43958e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53533e+04 -8.86044e+04 7.40689e+05 2.96283e+02 -2.20141e+02 Constr. rmsd 3.07359e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21717999 vol min/aver 0.357! load imb.: force 17.8% pme mesh/force 1.023 Step Time 21718000 43436.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51313e+03 2.49456e+04 1.78975e+04 1.98952e+02 3.39348e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53690e+04 -2.17853e+03 -2.58396e+05 6.07512e+02 -1.43649e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60239e+04 -8.76250e+04 7.40729e+05 2.99872e+02 -1.19882e+02 Constr. rmsd 3.12263e-06 DD step 21718999 vol min/aver 0.341 load imb.: force 12.3% pme mesh/force 1.108 Step Time 21719000 43438.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55341e+03 2.50289e+04 1.79284e+04 1.75531e+02 3.46777e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57677e+04 -2.74771e+03 -2.57466e+05 6.61145e+02 -1.42630e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56912e+04 -8.69392e+04 7.40869e+05 2.98091e+02 2.05505e+02 Constr. rmsd 2.90661e-06 DD step 21719999 vol min/aver 0.344 load imb.: force 13.8% pme mesh/force 1.060 Step Time 21720000 43440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52132e+03 2.46430e+04 1.79609e+04 1.68203e+02 3.49523e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58479e+04 -2.34708e+03 -2.57910e+05 6.39963e+02 -1.42981e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63474e+04 -8.66334e+04 7.40773e+05 3.01604e+02 3.97497e+02 Constr. rmsd 3.10041e-06 DD step 21720999 vol min/aver 0.341 load imb.: force 24.2% pme mesh/force 1.018 Step Time 21721000 43442.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45355e+03 2.41523e+04 1.78768e+04 2.20510e+02 3.39216e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57764e+04 -2.65143e+03 -2.58113e+05 6.53080e+02 -1.44240e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63822e+04 -8.78575e+04 7.40836e+05 3.01790e+02 2.42599e+02 Constr. rmsd 3.06677e-06 DD step 21721999 vol min/aver 0.367 load imb.: force 16.0% pme mesh/force 1.046 Step Time 21722000 43444.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65285e+03 2.44609e+04 1.80392e+04 1.97970e+02 3.49746e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58499e+04 -2.50346e+03 -2.58883e+05 6.39550e+02 -1.44048e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.66977e+04 -8.73508e+04 7.41062e+05 3.03478e+02 -1.57803e+02 Constr. rmsd 3.09119e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21722999 vol min/aver 0.360! load imb.: force 8.7% pme mesh/force 1.078 Step Time 21723000 43446.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59791e+03 2.43709e+04 1.80120e+04 1.70095e+02 3.46443e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56811e+04 -2.32258e+03 -2.58438e+05 6.48404e+02 -1.43816e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58617e+04 -8.79545e+04 7.40994e+05 2.99004e+02 1.28087e+02 Constr. rmsd 2.97247e-06 DD step 21723999 vol min/aver 0.341 load imb.: force 13.0% pme mesh/force 1.049 Step Time 21724000 43448.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44217e+03 2.39948e+04 1.77830e+04 1.88000e+02 3.56536e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58782e+04 -2.46092e+03 -2.58323e+05 6.33104e+02 -1.44299e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55690e+04 -8.87300e+04 7.41018e+05 2.97437e+02 2.56732e+02 Constr. rmsd 3.07416e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21724999 vol min/aver 0.298! load imb.: force 26.6% pme mesh/force 0.985 Step Time 21725000 43450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46152e+03 2.42901e+04 1.79940e+04 1.86685e+02 3.45402e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60022e+04 -2.68255e+03 -2.58674e+05 6.11323e+02 -1.44357e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48557e+04 -8.95008e+04 7.41203e+05 2.93619e+02 -1.70912e+02 Constr. rmsd 3.02597e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21725999 vol min/aver 0.375! load imb.: force 13.3% pme mesh/force 1.113 Step Time 21726000 43452.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47694e+03 2.42245e+04 1.79051e+04 1.71072e+02 3.56911e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61489e+04 -2.70542e+03 -2.58048e+05 6.61174e+02 -1.43596e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53289e+04 -8.82673e+04 7.41240e+05 2.96152e+02 3.67228e+02 Constr. rmsd 2.97569e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21726999 vol min/aver 0.350! load imb.: force 14.8% pme mesh/force 1.063 Step Time 21727000 43454.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70882e+03 2.43372e+04 1.79623e+04 1.36314e+02 3.44428e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60540e+04 -2.33745e+03 -2.58530e+05 5.98833e+02 -1.43626e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54895e+04 -8.81360e+04 7.41190e+05 2.97012e+02 2.92837e+02 Constr. rmsd 2.95875e-06 DD step 21727999 vol min/aver 0.359 load imb.: force 12.0% pme mesh/force 1.088 Step Time 21728000 43456.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39479e+03 2.46597e+04 1.78820e+04 1.62381e+02 3.39402e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57722e+04 -1.47363e+03 -2.59868e+05 6.60140e+02 -1.44416e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53103e+04 -8.91055e+04 7.41141e+05 2.96053e+02 1.86300e+02 Constr. rmsd 2.97345e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21728999 vol min/aver 0.341! load imb.: force 21.2% pme mesh/force 1.011 Step Time 21729000 43458.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57972e+03 2.39984e+04 1.78911e+04 2.02332e+02 3.41178e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60147e+04 -2.25427e+03 -2.59325e+05 6.44278e+02 -1.44837e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57189e+04 -8.91179e+04 7.41246e+05 2.98239e+02 -7.70678e+01 Constr. rmsd 2.92728e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21729999 vol min/aver 0.374! load imb.: force 19.5% pme mesh/force 0.989 Step Time 21730000 43460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42494e+03 2.46446e+04 1.78444e+04 1.89645e+02 3.29801e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60523e+04 -2.21837e+03 -2.58667e+05 6.56289e+02 -1.43775e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59806e+04 -8.77947e+04 7.41265e+05 2.99640e+02 -5.16291e+02 Constr. rmsd 2.98966e-06 DD step 21730999 vol min/aver 0.380 load imb.: force 20.9% pme mesh/force 1.022 Step Time 21731000 43462.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51985e+03 2.38598e+04 1.80862e+04 1.92878e+02 3.47407e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61473e+04 -2.00107e+03 -2.59585e+05 6.31174e+02 -1.44674e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56470e+04 -8.90274e+04 7.41363e+05 2.97855e+02 -9.93372e+01 Constr. rmsd 2.93458e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21731999 vol min/aver 0.369! load imb.: force 16.3% pme mesh/force 1.055 Step Time 21732000 43464.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43216e+03 2.47795e+04 1.79710e+04 1.62970e+02 3.46364e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62848e+04 -2.65825e+03 -2.59053e+05 6.40061e+02 -1.43977e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58739e+04 -8.81034e+04 7.41311e+05 2.99069e+02 2.77167e+02 Constr. rmsd 2.95067e-06 DD step 21732999 vol min/aver 0.371 load imb.: force 12.1% pme mesh/force 1.089 Step Time 21733000 43466.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40501e+03 2.46494e+04 1.78166e+04 1.67994e+02 3.40657e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58473e+04 -1.96805e+03 -2.59083e+05 6.39468e+02 -1.44118e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50734e+04 -8.90449e+04 7.41232e+05 2.94785e+02 3.32665e+02 Constr. rmsd 3.05964e-06 DD step 21733999 vol min/aver 0.370 load imb.: force 20.3% pme mesh/force 1.004 Step Time 21734000 43468.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39694e+03 2.43471e+04 1.79825e+04 1.85434e+02 3.42520e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60309e+04 -2.17690e+03 -2.58651e+05 6.19463e+02 -1.43841e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56312e+04 -8.82093e+04 7.41149e+05 2.97770e+02 5.84314e+02 Constr. rmsd 3.26578e-06 DD step 21734999 vol min/aver 0.369 load imb.: force 14.0% pme mesh/force 1.094 Step Time 21735000 43470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50819e+03 2.47757e+04 1.78545e+04 1.96318e+02 3.45383e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61323e+04 -2.13365e+03 -2.58474e+05 6.81032e+02 -1.43006e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52644e+04 -8.77416e+04 7.41294e+05 2.95807e+02 -2.24688e+02 Constr. rmsd 2.87934e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21735999 vol min/aver 0.354! load imb.: force 18.5% pme mesh/force 1.050 Step Time 21736000 43472.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51987e+03 2.45812e+04 1.78924e+04 1.59157e+02 3.38374e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61073e+04 -2.46857e+03 -2.58312e+05 6.81490e+02 -1.43455e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54074e+04 -8.80479e+04 7.41227e+05 2.96572e+02 -6.48518e+02 Constr. rmsd 2.89502e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21736999 vol min/aver 0.364! load imb.: force 16.9% pme mesh/force 1.030 Step Time 21737000 43474.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55800e+03 2.41462e+04 1.80276e+04 1.72028e+02 3.42004e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62814e+04 -2.17350e+03 -2.58637e+05 6.21143e+02 -1.43584e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60103e+04 -8.75737e+04 7.41259e+05 2.99799e+02 -2.47717e+02 Constr. rmsd 3.09055e-06 DD step 21737999 vol min/aver 0.355 load imb.: force 16.0% pme mesh/force 1.064 Step Time 21738000 43476.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37627e+03 2.45178e+04 1.77539e+04 1.69190e+02 3.36295e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62882e+04 -2.66276e+03 -2.58122e+05 6.29023e+02 -1.43687e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53634e+04 -8.83240e+04 7.41248e+05 2.96337e+02 -3.44522e+02 Constr. rmsd 3.04233e-06 DD step 21738999 vol min/aver 0.381 load imb.: force 19.4% pme mesh/force 1.067 Step Time 21739000 43478.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57888e+03 2.40565e+04 1.78553e+04 1.84600e+02 3.45788e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62481e+04 -2.03702e+03 -2.58952e+05 6.42976e+02 -1.43965e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51712e+04 -8.87937e+04 7.41288e+05 2.95308e+02 -3.01065e+02 Constr. rmsd 2.90038e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21739999 vol min/aver 0.346! load imb.: force 14.0% pme mesh/force 1.043 Step Time 21740000 43480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61174e+03 2.44758e+04 1.79675e+04 2.07180e+02 3.46360e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63034e+04 -3.06910e+03 -2.57380e+05 6.68146e+02 -1.42752e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46786e+04 -8.80731e+04 7.41413e+05 2.92671e+02 -4.40357e+02 Constr. rmsd 2.95180e-06 DD step 21740999 vol min/aver 0.371 load imb.: force 14.4% pme mesh/force 1.074 Step Time 21741000 43482.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34484e+03 2.49110e+04 1.78548e+04 1.73523e+02 3.54903e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59764e+04 -2.58715e+03 -2.57580e+05 6.43001e+02 -1.42714e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51011e+04 -8.76130e+04 7.41332e+05 2.94933e+02 2.09297e+00 Constr. rmsd 2.96044e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21741999 vol min/aver 0.372! load imb.: force 23.0% pme mesh/force 0.998 Step Time 21742000 43484.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69381e+03 2.46863e+04 1.79532e+04 2.10353e+02 3.41857e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59621e+04 -1.55617e+03 -2.59146e+05 6.76853e+02 -1.43101e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60510e+04 -8.70496e+04 7.41388e+05 3.00017e+02 -4.55881e+02 Constr. rmsd 3.01871e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21742999 vol min/aver 0.382! load imb.: force 17.7% pme mesh/force 1.044 Step Time 21743000 43486.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46859e+03 2.42307e+04 1.80078e+04 1.87511e+02 3.43495e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58544e+04 -2.38646e+03 -2.57788e+05 6.64121e+02 -1.43326e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57380e+04 -8.75880e+04 7.41355e+05 2.98342e+02 -4.15291e+02 Constr. rmsd 3.01733e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21743999 vol min/aver 0.384! load imb.: force 12.0% pme mesh/force 1.064 Step Time 21744000 43488.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37677e+03 2.40917e+04 1.79100e+04 1.56403e+02 3.47363e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58488e+04 -2.42210e+03 -2.58577e+05 6.32778e+02 -1.44509e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53192e+04 -8.91897e+04 7.41393e+05 2.96100e+02 -2.84800e+02 Constr. rmsd 2.97957e-06 DD step 21744999 vol min/aver 0.393 load imb.: force 20.8% pme mesh/force 1.038 Step Time 21745000 43490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61603e+03 2.41775e+04 1.78691e+04 1.88358e+02 3.36899e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59161e+04 -1.96425e+03 -2.58765e+05 6.18332e+02 -1.43975e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55319e+04 -8.84432e+04 7.41544e+05 2.97239e+02 6.84471e+01 Constr. rmsd 3.08873e-06 DD step 21745999 vol min/aver 0.332 load imb.: force 21.7% pme mesh/force 1.003 Step Time 21746000 43492.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48681e+03 2.46489e+04 1.79579e+04 1.86645e+02 3.44076e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57341e+04 -2.50766e+03 -2.58114e+05 6.68368e+02 -1.43498e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52853e+04 -8.82131e+04 7.41511e+05 2.95919e+02 1.33673e+02 Constr. rmsd 3.05341e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21746999 vol min/aver 0.344! load imb.: force 21.4% pme mesh/force 1.013 Step Time 21747000 43494.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64544e+03 2.43338e+04 1.79184e+04 2.07060e+02 3.43424e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56894e+04 -2.24435e+03 -2.58266e+05 6.20979e+02 -1.43661e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50904e+04 -8.85706e+04 7.41731e+05 2.94876e+02 1.96087e+02 Constr. rmsd 2.99461e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21747999 vol min/aver 0.369! load imb.: force 12.4% pme mesh/force 1.062 Step Time 21748000 43496.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52998e+03 2.43269e+04 1.78114e+04 1.74009e+02 3.44964e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58139e+04 -1.81070e+03 -2.58779e+05 6.46219e+02 -1.43837e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59574e+04 -8.78797e+04 7.41710e+05 2.99516e+02 3.29173e+02 Constr. rmsd 3.10901e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21748999 vol min/aver 0.386! load imb.: force 12.0% pme mesh/force 1.047 Step Time 21749000 43498.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50215e+03 2.44554e+04 1.80043e+04 2.09397e+02 3.42386e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58465e+04 -2.76466e+03 -2.58418e+05 6.54437e+02 -1.44087e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49936e+04 -8.90931e+04 7.41786e+05 2.94357e+02 -3.52563e+02 Constr. rmsd 2.92101e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21749999 vol min/aver 0.366! load imb.: force 17.7% pme mesh/force 1.063 Step Time 21750000 43500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51466e+03 2.44513e+04 1.80329e+04 1.68308e+02 3.50082e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60249e+04 -1.53192e+03 -2.59763e+05 6.49318e+02 -1.43952e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49525e+04 -8.89999e+04 7.41771e+05 2.94137e+02 6.51744e+01 Constr. rmsd 2.93957e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21750999 vol min/aver 0.370! load imb.: force 10.1% pme mesh/force 1.068 Step Time 21751000 43502.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42422e+03 2.41697e+04 1.78266e+04 1.91740e+02 3.43453e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58179e+04 -2.30831e+03 -2.58949e+05 5.75736e+02 -1.44817e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53296e+04 -8.94873e+04 7.41971e+05 2.96156e+02 2.33266e+02 Constr. rmsd 2.99004e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21751999 vol min/aver 0.365! load imb.: force 9.3% pme mesh/force 1.061 Step Time 21752000 43504.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26771e+03 2.40481e+04 1.78262e+04 2.09035e+02 3.41161e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59148e+04 -1.51800e+03 -2.60463e+05 5.92624e+02 -1.45711e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47001e+04 -9.10105e+04 7.42052e+05 2.92787e+02 8.26456e+01 Constr. rmsd 2.93916e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21752999 vol min/aver 0.363! load imb.: force 16.1% pme mesh/force 1.057 Step Time 21753000 43506.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52792e+03 2.41599e+04 1.79169e+04 1.56643e+02 3.30479e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59352e+04 -2.36997e+03 -2.59197e+05 6.53320e+02 -1.44912e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46868e+04 -9.02254e+04 7.42024e+05 2.92715e+02 -2.95759e+02 Constr. rmsd 2.94459e-06 DD step 21753999 vol min/aver 0.366 load imb.: force 22.9% pme mesh/force 1.030 Step Time 21754000 43508.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58279e+03 2.42699e+04 1.76910e+04 1.79831e+02 3.38624e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62620e+04 -2.32384e+03 -2.60048e+05 5.83320e+02 -1.45416e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52833e+04 -9.01330e+04 7.42160e+05 2.95908e+02 -4.10497e+02 Constr. rmsd 2.97945e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21754999 vol min/aver 0.352! load imb.: force 19.5% pme mesh/force 1.014 Step Time 21755000 43510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48627e+03 2.44577e+04 1.79399e+04 1.87165e+02 3.51389e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59487e+04 -1.90623e+03 -2.59315e+05 6.34285e+02 -1.44053e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58689e+04 -8.81842e+04 7.42096e+05 2.99043e+02 1.97312e+02 Constr. rmsd 3.03320e-06 DD step 21755999 vol min/aver 0.358 load imb.: force 18.9% pme mesh/force 1.024 Step Time 21756000 43512.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52993e+03 2.41393e+04 1.80395e+04 1.68476e+02 3.39275e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60605e+04 -1.48317e+03 -2.59342e+05 6.22223e+02 -1.43872e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59236e+04 -8.79484e+04 7.42063e+05 2.99335e+02 1.23316e+02 Constr. rmsd 3.16982e-06 DD step 21756999 vol min/aver 0.347 load imb.: force 11.9% pme mesh/force 1.110 Step Time 21757000 43514.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36810e+03 2.41863e+04 1.81474e+04 1.65761e+02 3.46411e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60228e+04 -2.53260e+03 -2.58917e+05 6.21070e+02 -1.44474e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51905e+04 -8.92832e+04 7.42159e+05 2.95411e+02 -9.22615e+01 Constr. rmsd 2.87651e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21757999 vol min/aver 0.325! load imb.: force 23.9% pme mesh/force 0.994 Step Time 21758000 43516.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41954e+03 2.40907e+04 1.79123e+04 2.08322e+02 3.49583e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58439e+04 -2.49920e+03 -2.58810e+05 7.02954e+02 -1.44636e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52717e+04 -8.93638e+04 7.42268e+05 2.95846e+02 -1.24881e+02 Constr. rmsd 2.99143e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21758999 vol min/aver 0.319! load imb.: force 15.2% pme mesh/force 1.025 Step Time 21759000 43518.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41365e+03 2.44759e+04 1.81703e+04 2.26163e+02 3.49559e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58966e+04 -1.66478e+03 -2.59559e+05 6.20757e+02 -1.43925e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51063e+04 -8.88182e+04 7.42335e+05 2.94961e+02 3.31936e+01 Constr. rmsd 2.93247e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21759999 vol min/aver 0.340! load imb.: force 14.5% pme mesh/force 1.075 Step Time 21760000 43520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49022e+03 2.46604e+04 1.78407e+04 1.95991e+02 3.31357e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58257e+04 -2.46682e+03 -2.58201e+05 6.01941e+02 -1.43739e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46944e+04 -8.90447e+04 7.42303e+05 2.92756e+02 -2.59102e+02 Constr. rmsd 2.96629e-06 DD step 21760999 vol min/aver 0.356 load imb.: force 24.5% pme mesh/force 1.007 Step Time 21761000 43522.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40050e+03 2.39228e+04 1.80338e+04 2.28111e+02 3.53711e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57351e+04 -2.02655e+03 -2.59531e+05 6.31904e+02 -1.45069e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54596e+04 -8.96091e+04 7.42273e+05 2.96852e+02 1.78346e+01 Constr. rmsd 3.05951e-06 DD step 21761999 vol min/aver 0.320 load imb.: force 15.5% pme mesh/force 1.067 Step Time 21762000 43524.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42891e+03 2.44431e+04 1.78351e+04 1.85409e+02 3.50287e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58904e+04 -2.87197e+03 -2.57930e+05 6.33471e+02 -1.43883e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54314e+04 -8.84514e+04 7.42347e+05 2.96701e+02 2.53142e+01 Constr. rmsd 2.97238e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21762999 vol min/aver 0.352! load imb.: force 13.0% pme mesh/force 1.066 Step Time 21763000 43526.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49969e+03 2.40225e+04 1.79804e+04 1.64814e+02 3.47992e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59727e+04 -1.93761e+03 -2.60185e+05 5.99795e+02 -1.45403e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44137e+04 -9.09896e+04 7.42622e+05 2.91253e+02 2.50663e+02 Constr. rmsd 2.94154e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21763999 vol min/aver 0.377! load imb.: force 12.7% pme mesh/force 1.070 Step Time 21764000 43528.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33152e+03 2.40931e+04 1.82444e+04 2.17979e+02 3.51285e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58221e+04 -1.62252e+03 -2.60287e+05 6.31048e+02 -1.45056e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56526e+04 -8.94036e+04 7.42574e+05 2.97885e+02 4.32623e+02 Constr. rmsd 3.07255e-06 DD step 21764999 vol min/aver 0.328 load imb.: force 16.1% pme mesh/force 1.044 Step Time 21765000 43530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29558e+03 2.44025e+04 1.80886e+04 1.77347e+02 3.47005e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58756e+04 -2.30108e+03 -2.58954e+05 6.35466e+02 -1.44310e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56214e+04 -8.86886e+04 7.42481e+05 2.97717e+02 5.02743e+02 Constr. rmsd 2.99623e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21765999 vol min/aver 0.271! load imb.: force 14.9% pme mesh/force 1.078 Step Time 21766000 43532.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35250e+03 2.45042e+04 1.78953e+04 1.95570e+02 3.40726e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57702e+04 -2.10737e+03 -2.59284e+05 6.37130e+02 -1.44629e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48028e+04 -8.98264e+04 7.42407e+05 2.93336e+02 -2.14443e+02 Constr. rmsd 2.90584e-06 DD step 21766999 vol min/aver 0.239 load imb.: force 13.9% pme mesh/force 1.068 Step Time 21767000 43534.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46333e+03 2.44824e+04 1.80350e+04 2.01987e+02 3.47861e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58623e+04 -2.13999e+03 -2.58850e+05 6.22925e+02 -1.43844e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50214e+04 -8.88222e+04 7.42512e+05 2.94506e+02 2.05484e+01 Constr. rmsd 3.05576e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21767999 vol min/aver 0.379! load imb.: force 16.7% pme mesh/force 1.077 Step Time 21768000 43536.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35093e+03 2.45139e+04 1.77733e+04 1.82220e+02 3.35875e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58361e+04 -2.30536e+03 -2.59040e+05 6.10281e+02 -1.44720e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47929e+04 -8.99269e+04 7.42676e+05 2.93283e+02 -2.05646e+01 Constr. rmsd 3.03586e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21768999 vol min/aver 0.383! load imb.: force 19.2% pme mesh/force 0.945 Step Time 21769000 43538.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45806e+03 2.42612e+04 1.78130e+04 2.17075e+02 3.37644e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58536e+04 -2.55524e+03 -2.57762e+05 6.43617e+02 -1.43694e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59100e+04 -8.77845e+04 7.42546e+05 2.99262e+02 -3.11906e+02 Constr. rmsd 3.21699e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21769999 vol min/aver 0.365! load imb.: force 13.3% pme mesh/force 1.114 Step Time 21770000 43540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63990e+03 2.44185e+04 1.77800e+04 1.63959e+02 3.37456e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59970e+04 -1.94678e+03 -2.58737e+05 6.62527e+02 -1.43647e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53898e+04 -8.82574e+04 7.42613e+05 2.96478e+02 -1.49636e+02 Constr. rmsd 3.12587e-06 DD step 21770999 vol min/aver 0.366 load imb.: force 22.6% pme mesh/force 1.012 Step Time 21771000 43542.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27539e+03 2.41979e+04 1.79329e+04 1.55568e+02 3.55305e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58112e+04 -2.28822e+03 -2.58497e+05 6.02806e+02 -1.44257e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55137e+04 -8.87429e+04 7.42799e+05 2.97141e+02 3.68916e+02 Constr. rmsd 3.03632e-06 DD step 21771999 vol min/aver 0.351 load imb.: force 10.8% pme mesh/force 1.121 Step Time 21772000 43544.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51246e+03 2.40587e+04 1.79186e+04 2.20869e+02 3.44728e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57517e+04 -1.64304e+03 -2.60023e+05 6.24540e+02 -1.45132e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53066e+04 -8.98252e+04 7.42772e+05 2.96033e+02 -3.31091e+02 Constr. rmsd 3.00085e-06 DD step 21772999 vol min/aver 0.368 load imb.: force 12.2% pme mesh/force 1.087 Step Time 21773000 43546.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54680e+03 2.39534e+04 1.78773e+04 1.90812e+02 3.45325e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58961e+04 -2.50435e+03 -2.59069e+05 6.21481e+02 -1.45034e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50623e+04 -8.99714e+04 7.42723e+05 2.94725e+02 -4.22427e+02 Constr. rmsd 2.97425e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21773999 vol min/aver 0.369! load imb.: force 9.1% pme mesh/force 1.134 Step Time 21774000 43548.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42871e+03 2.41896e+04 1.79302e+04 2.00859e+02 3.42835e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57544e+04 -2.66793e+03 -2.58539e+05 6.14857e+02 -1.44660e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48806e+04 -8.97794e+04 7.42890e+05 2.93753e+02 -2.06727e+02 Constr. rmsd 3.02880e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21774999 vol min/aver 0.357! load imb.: force 21.4% pme mesh/force 1.006 Step Time 21775000 43550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69286e+03 2.42307e+04 1.79213e+04 1.60342e+02 3.41509e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57439e+04 -3.00474e+03 -2.57534e+05 6.65965e+02 -1.43708e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55320e+04 -8.81762e+04 7.42998e+05 2.97239e+02 -5.17420e+02 Constr. rmsd 3.07052e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21775999 vol min/aver 0.303! load imb.: force 27.7% pme mesh/force 0.985 Step Time 21776000 43552.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46186e+03 2.41342e+04 1.79854e+04 1.93534e+02 3.54544e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59972e+04 -2.08990e+03 -2.59511e+05 6.39016e+02 -1.44645e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50353e+04 -8.96095e+04 7.42968e+05 2.94581e+02 4.01967e+02 Constr. rmsd 2.95326e-06 DD step 21776999 vol min/aver 0.354 load imb.: force 17.2% pme mesh/force 1.015 Step Time 21777000 43554.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44876e+03 2.44290e+04 1.78093e+04 2.05212e+02 3.33724e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57746e+04 -2.14182e+03 -2.58859e+05 6.34081e+02 -1.44363e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53966e+04 -8.89664e+04 7.42851e+05 2.96515e+02 -3.78882e+02 Constr. rmsd 2.98358e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21777999 vol min/aver 0.327! load imb.: force 27.0% pme mesh/force 0.978 Step Time 21778000 43556.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44662e+03 2.43397e+04 1.78166e+04 1.73237e+02 3.46400e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58424e+04 -2.43252e+03 -2.59210e+05 6.26455e+02 -1.44933e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56678e+04 -8.92654e+04 7.42954e+05 2.97966e+02 -2.98910e+02 Constr. rmsd 3.03532e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21778999 vol min/aver 0.346! load imb.: force 16.5% pme mesh/force 1.031 Step Time 21779000 43558.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50897e+03 2.41838e+04 1.80500e+04 1.38605e+02 3.46107e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57937e+04 -1.09746e+03 -2.60656e+05 6.20549e+02 -1.44997e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50269e+04 -8.99703e+04 7.43155e+05 2.94536e+02 2.03502e+02 Constr. rmsd 2.90892e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21779999 vol min/aver 0.327! load imb.: force 16.5% pme mesh/force 1.074 Step Time 21780000 43560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41984e+03 2.49461e+04 1.78424e+04 1.80592e+02 3.30334e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57308e+04 -2.50960e+03 -2.58795e+05 6.29707e+02 -1.44252e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55403e+04 -8.87114e+04 7.43250e+05 2.97284e+02 -3.23578e+02 Constr. rmsd 2.98436e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21780999 vol min/aver 0.328! load imb.: force 20.9% pme mesh/force 0.998 Step Time 21781000 43562.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51088e+03 2.46235e+04 1.79563e+04 1.86415e+02 3.57025e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59820e+04 -2.23921e+03 -2.58578e+05 5.93166e+02 -1.43395e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56921e+04 -8.77026e+04 7.43213e+05 2.98096e+02 5.21013e+02 Constr. rmsd 3.07089e-06 DD step 21781999 vol min/aver 0.394 load imb.: force 13.5% pme mesh/force 1.083 Step Time 21782000 43564.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35615e+03 2.41184e+04 1.80661e+04 1.61678e+02 3.50694e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59495e+04 -2.03897e+03 -2.59104e+05 6.20555e+02 -1.44363e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50589e+04 -8.93045e+04 7.43152e+05 2.94707e+02 -2.03426e+01 Constr. rmsd 2.98586e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21782999 vol min/aver 0.391! load imb.: force 12.0% pme mesh/force 1.113 Step Time 21783000 43566.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46910e+03 2.42536e+04 1.77239e+04 1.78508e+02 3.51328e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57538e+04 -1.83845e+03 -2.59612e+05 6.48514e+02 -1.44910e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56414e+04 -8.92684e+04 7.43072e+05 2.97825e+02 3.49345e+02 Constr. rmsd 2.96126e-06 DD step 21783999 vol min/aver 0.382 load imb.: force 17.9% pme mesh/force 1.070 Step Time 21784000 43568.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34584e+03 2.38676e+04 1.77977e+04 1.86922e+02 3.38273e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57245e+04 -2.12470e+03 -2.59390e+05 6.53904e+02 -1.45556e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53434e+04 -9.02125e+04 7.43315e+05 2.96229e+02 8.67260e+01 Constr. rmsd 3.12965e-06 DD step 21784999 vol min/aver 0.335 load imb.: force 26.2% pme mesh/force 0.983 Step Time 21785000 43570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43359e+03 2.44722e+04 1.78470e+04 1.89698e+02 3.45704e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58749e+04 -2.21794e+03 -2.59480e+05 6.37602e+02 -1.44786e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53873e+04 -8.93985e+04 7.43365e+05 2.96465e+02 2.65001e+02 Constr. rmsd 2.90862e-06 DD step 21785999 vol min/aver 0.367 load imb.: force 13.3% pme mesh/force 1.080 Step Time 21786000 43572.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48053e+03 2.43539e+04 1.78874e+04 1.74674e+02 3.43941e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57939e+04 -1.49907e+03 -2.59362e+05 6.13143e+02 -1.44118e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51214e+04 -8.89970e+04 7.43338e+05 2.95041e+02 1.52234e+02 Constr. rmsd 3.04620e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21786999 vol min/aver 0.385! load imb.: force 23.2% pme mesh/force 0.981 Step Time 21787000 43574.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44366e+03 2.45775e+04 1.78350e+04 1.99785e+02 3.40560e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58658e+04 -2.78933e+03 -2.58480e+05 6.45379e+02 -1.44296e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56890e+04 -8.86071e+04 7.43391e+05 2.98079e+02 -1.31045e+02 Constr. rmsd 2.92317e-06 DD step 21787999 vol min/aver 0.378 load imb.: force 23.4% pme mesh/force 1.004 Step Time 21788000 43576.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53597e+03 2.45733e+04 1.77860e+04 2.11020e+02 3.46295e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58831e+04 -2.47251e+03 -2.58708e+05 6.38964e+02 -1.44089e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52944e+04 -8.87948e+04 7.43403e+05 2.95967e+02 -1.03241e+02 Constr. rmsd 3.01799e-06 DD step 21788999 vol min/aver 0.369 load imb.: force 21.1% pme mesh/force 1.050 Step Time 21789000 43578.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58963e+03 2.45378e+04 1.78015e+04 1.63750e+02 3.43926e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57472e+04 -2.53243e+03 -2.58711e+05 6.32162e+02 -1.44332e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46703e+04 -8.96622e+04 7.43546e+05 2.92627e+02 -2.79050e+02 Constr. rmsd 2.80673e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21789999 vol min/aver 0.333! load imb.: force 24.3% pme mesh/force 0.981 Step Time 21790000 43580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45339e+03 2.43785e+04 1.81047e+04 1.80050e+02 3.47252e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62018e+04 -2.19335e+03 -2.59742e+05 6.39603e+02 -1.44505e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51502e+04 -8.93549e+04 7.43611e+05 2.95195e+02 5.38897e+01 Constr. rmsd 3.01631e-06 DD step 21790999 vol min/aver 0.336 load imb.: force 18.7% pme mesh/force 1.024 Step Time 21791000 43582.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64979e+03 2.43438e+04 1.78746e+04 1.50701e+02 3.45346e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57295e+04 -2.93780e+03 -2.58190e+05 5.93317e+02 -1.44332e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54866e+04 -8.88456e+04 7.43720e+05 2.96996e+02 -7.02188e+01 Constr. rmsd 3.01195e-06 DD step 21791999 vol min/aver 0.360 load imb.: force 10.8% pme mesh/force 1.080 Step Time 21792000 43584.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60084e+03 2.42201e+04 1.79660e+04 1.64669e+02 3.45810e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58516e+04 -1.93396e+03 -2.59893e+05 6.11457e+02 -1.44954e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51567e+04 -8.97972e+04 7.43706e+05 2.95230e+02 1.25189e+02 Constr. rmsd 3.02472e-06 DD step 21792999 vol min/aver 0.348 load imb.: force 32.3% pme mesh/force 0.994 Step Time 21793000 43586.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47552e+03 2.39701e+04 1.78601e+04 1.42089e+02 3.46472e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58090e+04 -2.00310e+03 -2.59542e+05 6.47116e+02 -1.45177e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49599e+04 -9.02170e+04 7.43699e+05 2.94177e+02 2.15982e+02 Constr. rmsd 2.95232e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21793999 vol min/aver 0.381! load imb.: force 16.6% pme mesh/force 1.046 Step Time 21794000 43588.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54863e+03 2.43546e+04 1.78024e+04 1.73244e+02 3.37747e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58437e+04 -2.12812e+03 -2.58893e+05 6.26549e+02 -1.44295e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48356e+04 -8.94593e+04 7.43746e+05 2.93512e+02 -4.46487e+02 Constr. rmsd 2.94850e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21794999 vol min/aver 0.378! load imb.: force 16.3% pme mesh/force 1.058 Step Time 21795000 43590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54230e+03 2.43533e+04 1.79360e+04 1.85099e+02 3.44459e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59852e+04 -2.40117e+03 -2.59167e+05 6.31531e+02 -1.44490e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50964e+04 -8.93933e+04 7.43730e+05 2.94908e+02 -6.12951e+01 Constr. rmsd 3.07521e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21795999 vol min/aver 0.346! load imb.: force 19.6% pme mesh/force 1.011 Step Time 21796000 43592.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32977e+03 2.43563e+04 1.78815e+04 1.41459e+02 3.50588e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59774e+04 -2.45250e+03 -2.59248e+05 6.41618e+02 -1.44867e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50560e+04 -8.98105e+04 7.43938e+05 2.94692e+02 -8.81960e+00 Constr. rmsd 2.90092e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21796999 vol min/aver 0.327! load imb.: force 25.6% pme mesh/force 0.983 Step Time 21797000 43594.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41772e+03 2.44139e+04 1.77276e+04 1.63600e+02 3.37689e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60193e+04 -2.13982e+03 -2.59532e+05 5.91875e+02 -1.44961e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48375e+04 -9.01238e+04 7.44013e+05 2.93522e+02 2.27915e+02 Constr. rmsd 2.99353e-06 DD step 21797999 vol min/aver 0.381 load imb.: force 15.3% pme mesh/force 1.049 Step Time 21798000 43596.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41620e+03 2.41524e+04 1.78155e+04 1.73934e+02 3.47804e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59933e+04 -2.94154e+03 -2.58535e+05 5.96518e+02 -1.44851e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53846e+04 -8.94661e+04 7.44040e+05 2.96450e+02 2.22614e+02 Constr. rmsd 3.01684e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21798999 vol min/aver 0.371! load imb.: force 11.4% pme mesh/force 1.091 Step Time 21799000 43598.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39994e+03 2.45251e+04 1.77802e+04 1.94299e+02 3.41977e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58297e+04 -2.32893e+03 -2.59364e+05 6.16456e+02 -1.44928e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53153e+04 -8.96124e+04 7.43984e+05 2.96079e+02 3.09290e+02 Constr. rmsd 2.93585e-06 DD step 21799999 vol min/aver 0.378 load imb.: force 17.0% pme mesh/force 1.022 Step Time 21800000 43600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40152e+03 2.42314e+04 1.79653e+04 1.84245e+02 3.55750e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59755e+04 -2.25359e+03 -2.59354e+05 6.52859e+02 -1.44639e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43497e+04 -9.02898e+04 7.44099e+05 2.90911e+02 5.15628e+02 Constr. rmsd 2.93529e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21800999 vol min/aver 0.332! load imb.: force 21.4% pme mesh/force 0.994 Step Time 21801000 43602.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48764e+03 2.41683e+04 1.78536e+04 2.27986e+02 3.54045e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59202e+04 -1.75444e+03 -2.60114e+05 6.51160e+02 -1.45019e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48387e+04 -9.01808e+04 7.44121e+05 2.93528e+02 5.21398e+02 Constr. rmsd 2.91871e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21801999 vol min/aver 0.353! load imb.: force 21.2% pme mesh/force 1.014 Step Time 21802000 43604.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57279e+03 2.43737e+04 1.77358e+04 1.81427e+02 3.31101e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59260e+04 -1.71069e+03 -2.60061e+05 6.33255e+02 -1.45038e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53098e+04 -8.97278e+04 7.44093e+05 2.96050e+02 2.06958e+02 Constr. rmsd 2.93629e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21802999 vol min/aver 0.321! load imb.: force 17.4% pme mesh/force 1.054 Step Time 21803000 43606.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46935e+03 2.45071e+04 1.80875e+04 1.85703e+02 3.51140e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57864e+04 -2.27358e+03 -2.58777e+05 6.40060e+02 -1.43863e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52145e+04 -8.86487e+04 7.43902e+05 2.95540e+02 4.25725e+02 Constr. rmsd 3.02878e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21803999 vol min/aver 0.340! load imb.: force 14.2% pme mesh/force 1.089 Step Time 21804000 43608.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39086e+03 2.43216e+04 1.79937e+04 1.78608e+02 3.49439e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58491e+04 -2.39757e+03 -2.57970e+05 6.67804e+02 -1.43472e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55689e+04 -8.79028e+04 7.43854e+05 2.97436e+02 2.79301e+02 Constr. rmsd 3.01258e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21804999 vol min/aver 0.362! load imb.: force 13.4% pme mesh/force 1.105 Step Time 21805000 43610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51663e+03 2.43547e+04 1.79655e+04 1.91707e+02 3.49853e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58140e+04 -1.93968e+03 -2.59086e+05 6.54515e+02 -1.44030e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52614e+04 -8.87683e+04 7.44015e+05 2.95791e+02 4.39231e+01 Constr. rmsd 2.96729e-06 DD step 21805999 vol min/aver 0.365 load imb.: force 11.5% pme mesh/force 1.120 Step Time 21806000 43612.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59823e+03 2.42148e+04 1.79439e+04 1.88040e+02 3.36925e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57556e+04 -1.94886e+03 -2.58786e+05 6.54384e+02 -1.44010e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50611e+04 -8.89493e+04 7.44007e+05 2.94718e+02 -1.73058e+02 Constr. rmsd 3.14081e-06 DD step 21806999 vol min/aver 0.365 load imb.: force 8.1% pme mesh/force 1.129 Step Time 21807000 43614.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61455e+03 2.41628e+04 1.78689e+04 1.51362e+02 3.41147e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58151e+04 -1.79528e+03 -2.59065e+05 6.49050e+02 -1.44187e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54731e+04 -8.87137e+04 7.44086e+05 2.96924e+02 3.90346e+02 Constr. rmsd 2.99555e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21807999 vol min/aver 0.375! load imb.: force 10.4% pme mesh/force 1.136 Step Time 21808000 43616.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54923e+03 2.43665e+04 1.80437e+04 1.57321e+02 3.46384e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55796e+04 -2.50784e+03 -2.58185e+05 5.77904e+02 -1.43954e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56140e+04 -8.83403e+04 7.43962e+05 2.97678e+02 -2.10779e+02 Constr. rmsd 2.99032e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21808999 vol min/aver 0.340! load imb.: force 20.6% pme mesh/force 1.013 Step Time 21809000 43618.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41198e+03 2.49039e+04 1.77807e+04 1.82376e+02 3.45011e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54493e+04 -2.40013e+03 -2.58424e+05 6.14309e+02 -1.44031e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54428e+04 -8.85883e+04 7.44213e+05 2.96761e+02 6.44423e+01 Constr. rmsd 3.02380e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21809999 vol min/aver 0.356! load imb.: force 15.9% pme mesh/force 1.055 Step Time 21810000 43620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49322e+03 2.48117e+04 1.78117e+04 1.75722e+02 3.41042e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54678e+04 -1.72368e+03 -2.59406e+05 6.02193e+02 -1.44357e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53266e+04 -8.90302e+04 7.44307e+05 2.96139e+02 2.52551e+02 Constr. rmsd 2.94149e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21810999 vol min/aver 0.358! load imb.: force 23.4% pme mesh/force 1.026 Step Time 21811000 43622.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44264e+03 2.41540e+04 1.80905e+04 1.94975e+02 3.47521e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57126e+04 -2.22135e+03 -2.59399e+05 6.28589e+02 -1.44922e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49205e+04 -9.00018e+04 7.44357e+05 2.93966e+02 2.43992e+02 Constr. rmsd 2.92909e-06 DD step 21811999 vol min/aver 0.336 load imb.: force 20.5% pme mesh/force 1.050 Step Time 21812000 43624.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39820e+03 2.45434e+04 1.81215e+04 2.22597e+02 3.46134e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55423e+04 -2.09574e+03 -2.59189e+05 6.10959e+02 -1.44384e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52356e+04 -8.91488e+04 7.44426e+05 2.95653e+02 2.09309e+02 Constr. rmsd 2.95068e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21812999 vol min/aver 0.358! load imb.: force 12.8% pme mesh/force 1.104 Step Time 21813000 43626.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30882e+03 2.46620e+04 1.79841e+04 1.73842e+02 3.34797e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55639e+04 -2.74666e+03 -2.58528e+05 5.90538e+02 -1.44643e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49504e+04 -8.96928e+04 7.44577e+05 2.94126e+02 2.10244e+02 Constr. rmsd 3.10477e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21813999 vol min/aver 0.344! load imb.: force 22.2% pme mesh/force 1.005 Step Time 21814000 43628.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55089e+03 2.44244e+04 1.79561e+04 1.96787e+02 3.40512e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59307e+04 -2.81742e+03 -2.58240e+05 6.23540e+02 -1.43969e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52845e+04 -8.86849e+04 7.44511e+05 2.95915e+02 -1.95833e+02 Constr. rmsd 3.03787e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21814999 vol min/aver 0.354! load imb.: force 15.5% pme mesh/force 1.025 Step Time 21815000 43630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38477e+03 2.44903e+04 1.80526e+04 2.21637e+02 3.38108e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56963e+04 -2.01421e+03 -2.58984e+05 6.54931e+02 -1.44117e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59189e+04 -8.81976e+04 7.44551e+05 2.99310e+02 4.37967e+02 Constr. rmsd 3.04017e-06 DD step 21815999 vol min/aver 0.376 load imb.: force 22.3% pme mesh/force 1.019 Step Time 21816000 43632.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.80541e+03 2.43012e+04 1.78273e+04 1.81691e+02 3.44858e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58206e+04 -3.01630e+03 -2.58218e+05 6.76050e+02 -1.44173e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58005e+04 -8.83728e+04 7.44522e+05 2.98677e+02 -3.98876e+02 Constr. rmsd 3.04414e-06 DD step 21816999 vol min/aver 0.365 load imb.: force 11.3% pme mesh/force 1.063 Step Time 21817000 43634.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60173e+03 2.43797e+04 1.81518e+04 2.02870e+02 3.44646e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59503e+04 -2.67673e+03 -2.58006e+05 6.05916e+02 -1.43344e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50852e+04 -8.82583e+04 7.44458e+05 2.94848e+02 -2.29636e+02 Constr. rmsd 3.10897e-06 DD step 21817999 vol min/aver 0.345 load imb.: force 18.3% pme mesh/force 1.035 Step Time 21818000 43636.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45329e+03 2.42983e+04 1.79095e+04 1.72908e+02 3.52698e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59317e+04 -2.65016e+03 -2.58214e+05 6.13418e+02 -1.43958e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56532e+04 -8.83053e+04 7.44362e+05 2.97888e+02 -3.18788e+02 Constr. rmsd 2.97783e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21818999 vol min/aver 0.372! load imb.: force 19.8% pme mesh/force 1.059 Step Time 21819000 43638.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52564e+03 2.45659e+04 1.79449e+04 1.54353e+02 3.41207e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59088e+04 -2.23128e+03 -2.58881e+05 6.17974e+02 -1.43983e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51359e+04 -8.88466e+04 7.44452e+05 2.95119e+02 -8.71665e+00 Constr. rmsd 3.06946e-06 DD step 21819999 vol min/aver 0.368 load imb.: force 16.2% pme mesh/force 1.079 Step Time 21820000 43640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47268e+03 2.40787e+04 1.80595e+04 1.88720e+02 3.55502e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59945e+04 -1.91484e+03 -2.59268e+05 6.29774e+02 -1.44204e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48721e+04 -8.93318e+04 7.44563e+05 2.93707e+02 5.45547e+02 Constr. rmsd 2.97223e-06 DD step 21820999 vol min/aver 0.350 load imb.: force 11.8% pme mesh/force 1.070 Step Time 21821000 43642.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45488e+03 2.39140e+04 1.78829e+04 1.88589e+02 3.36207e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58236e+04 -1.87583e+03 -2.60093e+05 5.92176e+02 -1.45751e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50635e+04 -9.06875e+04 7.44703e+05 2.94732e+02 -2.39355e+02 Constr. rmsd 2.97066e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21821999 vol min/aver 0.380! load imb.: force 16.5% pme mesh/force 1.098 Step Time 21822000 43644.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45315e+03 2.37418e+04 1.79163e+04 2.30322e+02 3.51635e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59560e+04 -2.14642e+03 -2.59953e+05 6.33683e+02 -1.45652e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45812e+04 -9.10705e+04 7.44744e+05 2.92150e+02 2.96515e+02 Constr. rmsd 2.92859e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21822999 vol min/aver 0.355! load imb.: force 22.6% pme mesh/force 1.002 Step Time 21823000 43646.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60414e+03 2.44853e+04 1.76635e+04 1.79326e+02 3.34885e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61259e+04 -2.66045e+03 -2.59658e+05 6.36297e+02 -1.45275e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50208e+04 -9.02545e+04 7.44816e+05 2.94503e+02 -8.22839e+02 Constr. rmsd 2.97473e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21823999 vol min/aver 0.311! load imb.: force 39.1% pme mesh/force 0.957 Step Time 21824000 43648.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56802e+03 2.44679e+04 1.79294e+04 1.93060e+02 3.48439e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60422e+04 -2.90839e+03 -2.58804e+05 6.54488e+02 -1.44372e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61474e+04 -8.82250e+04 7.44690e+05 3.00533e+02 -2.72622e+02 Constr. rmsd 2.93387e-06 DD step 21824999 vol min/aver 0.393 load imb.: force 22.2% pme mesh/force 1.039 Step Time 21825000 43650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50183e+03 2.47889e+04 1.78494e+04 1.84085e+02 3.37386e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60251e+04 -2.11544e+03 -2.58476e+05 6.53994e+02 -1.43214e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56230e+04 -8.75913e+04 7.44627e+05 2.97726e+02 -5.87873e+02 Constr. rmsd 3.00007e-06 DD step 21825999 vol min/aver 0.323 load imb.: force 20.0% pme mesh/force 1.008 Step Time 21826000 43652.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56004e+03 2.45292e+04 1.77988e+04 1.73477e+02 3.40166e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59775e+04 -1.80971e+03 -2.58678e+05 6.36673e+02 -1.43410e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60475e+04 -8.73626e+04 7.44837e+05 2.99998e+02 5.63542e+02 Constr. rmsd 3.10902e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21826999 vol min/aver 0.348! load imb.: force 14.0% pme mesh/force 1.060 Step Time 21827000 43654.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54238e+03 2.42018e+04 1.79265e+04 2.00713e+02 3.49911e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60299e+04 -2.30763e+03 -2.59004e+05 6.20663e+02 -1.44291e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46756e+04 -8.96149e+04 7.44921e+05 2.92655e+02 -7.57561e+01 Constr. rmsd 3.06334e-06 DD step 21827999 vol min/aver 0.348 load imb.: force 11.2% pme mesh/force 1.112 Step Time 21828000 43656.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51015e+03 2.42929e+04 1.77069e+04 2.08079e+02 3.41296e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61223e+04 -2.48741e+03 -2.59350e+05 6.33184e+02 -1.44951e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53805e+04 -8.95708e+04 7.44926e+05 2.96428e+02 -1.69796e+02 Constr. rmsd 2.99411e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21828999 vol min/aver 0.367! load imb.: force 12.6% pme mesh/force 1.074 Step Time 21829000 43658.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54729e+03 2.47072e+04 1.78556e+04 1.53117e+02 3.37444e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58196e+04 -2.34928e+03 -2.58321e+05 6.50804e+02 -1.43562e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46753e+04 -8.88865e+04 7.44987e+05 2.92654e+02 -7.32725e+02 Constr. rmsd 3.00398e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21829999 vol min/aver 0.340! load imb.: force 19.7% pme mesh/force 0.990 Step Time 21830000 43660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62021e+03 2.40007e+04 1.79843e+04 2.12279e+02 3.51274e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60146e+04 -2.24224e+03 -2.59046e+05 6.16019e+02 -1.44327e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52878e+04 -8.90393e+04 7.45023e+05 2.95932e+02 -3.19873e+01 Constr. rmsd 2.94347e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21830999 vol min/aver 0.312! load imb.: force 20.4% pme mesh/force 1.029 Step Time 21831000 43662.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68153e+03 2.44267e+04 1.77961e+04 1.56627e+02 3.39186e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60142e+04 -1.79953e+03 -2.58970e+05 6.32438e+02 -1.43670e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48403e+04 -8.88301e+04 7.45006e+05 2.93537e+02 -2.99782e+02 Constr. rmsd 2.89982e-06 DD step 21831999 vol min/aver 0.353 load imb.: force 14.4% pme mesh/force 1.058 Step Time 21832000 43664.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41171e+03 2.41977e+04 1.79019e+04 1.71454e+02 3.54946e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58990e+04 -2.29560e+03 -2.59419e+05 6.47759e+02 -1.44936e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52232e+04 -8.97124e+04 7.45064e+05 2.95586e+02 -1.61952e+02 Constr. rmsd 3.03226e-06 DD step 21832999 vol min/aver 0.327 load imb.: force 9.2% pme mesh/force 1.100 Step Time 21833000 43666.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49510e+03 2.43987e+04 1.79253e+04 1.84935e+02 3.52440e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61395e+04 -2.73598e+03 -2.58753e+05 6.59086e+02 -1.44162e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52535e+04 -8.89088e+04 7.45002e+05 2.95749e+02 -2.53786e+02 Constr. rmsd 3.12278e-06 DD step 21833999 vol min/aver 0.338 load imb.: force 20.7% pme mesh/force 1.010 Step Time 21834000 43668.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45712e+03 2.40753e+04 1.80139e+04 2.07890e+02 3.50508e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59805e+04 -1.69647e+03 -2.59345e+05 6.51207e+02 -1.44151e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53746e+04 -8.87762e+04 7.45159e+05 2.96397e+02 2.50998e+02 Constr. rmsd 3.05933e-06 DD step 21834999 vol min/aver 0.318 load imb.: force 14.9% pme mesh/force 1.099 Step Time 21835000 43670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45225e+03 2.40866e+04 1.80311e+04 1.74898e+02 3.43298e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61310e+04 -2.38468e+03 -2.59389e+05 6.65023e+02 -1.44800e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47861e+04 -9.00138e+04 7.45097e+05 2.93247e+02 -4.21137e+02 Constr. rmsd 2.83781e-06 DD step 21835999 vol min/aver 0.324 load imb.: force 14.0% pme mesh/force 1.107 Step Time 21836000 43672.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59674e+03 2.45801e+04 1.79927e+04 1.59921e+02 3.38964e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59817e+04 -1.77572e+03 -2.59165e+05 6.22873e+02 -1.43617e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55972e+04 -8.80198e+04 7.45244e+05 2.97588e+02 -1.30996e+02 Constr. rmsd 2.91155e-06 DD step 21836999 vol min/aver 0.312 load imb.: force 21.0% pme mesh/force 0.987 Step Time 21837000 43674.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47120e+03 2.42332e+04 1.79715e+04 2.14948e+02 3.48162e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61243e+04 -2.11846e+03 -2.58673e+05 5.70563e+02 -1.43724e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60634e+04 -8.76610e+04 7.45292e+05 3.00083e+02 3.39995e+02 Constr. rmsd 3.03614e-06 DD step 21837999 vol min/aver 0.343 load imb.: force 9.9% pme mesh/force 1.070 Step Time 21838000 43676.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41519e+03 2.41391e+04 1.77890e+04 1.92970e+02 3.47258e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61536e+04 -2.59709e+03 -2.57889e+05 6.76044e+02 -1.43647e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53436e+04 -8.83039e+04 7.45293e+05 2.96231e+02 3.80159e+01 Constr. rmsd 3.15937e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21838999 vol min/aver 0.360! load imb.: force 17.4% pme mesh/force 1.008 Step Time 21839000 43678.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46656e+03 2.42841e+04 1.78134e+04 1.82069e+02 3.41512e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62638e+04 -2.00745e+03 -2.59287e+05 6.67229e+02 -1.44202e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50967e+04 -8.91058e+04 7.45365e+05 2.94909e+02 2.84680e+02 Constr. rmsd 2.95567e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21839999 vol min/aver 0.386! load imb.: force 15.7% pme mesh/force 1.083 Step Time 21840000 43680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47759e+03 2.43836e+04 1.79863e+04 1.83833e+02 3.48184e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60101e+04 -2.56416e+03 -2.58918e+05 6.15929e+02 -1.44343e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49538e+04 -8.93889e+04 7.45474e+05 2.94144e+02 -2.68511e+02 Constr. rmsd 2.97553e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21840999 vol min/aver 0.361! load imb.: force 8.9% pme mesh/force 1.154 Step Time 21841000 43682.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55106e+03 2.44187e+04 1.81256e+04 2.03730e+02 3.39510e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59714e+04 -1.92647e+03 -2.59618e+05 6.54166e+02 -1.44225e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53774e+04 -8.88474e+04 7.45438e+05 2.96412e+02 -2.60615e+00 Constr. rmsd 3.10080e-06 DD step 21841999 vol min/aver 0.382 load imb.: force 24.7% pme mesh/force 0.972 Step Time 21842000 43684.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60729e+03 2.48976e+04 1.77858e+04 1.41320e+02 3.46259e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57696e+04 -1.95373e+03 -2.59242e+05 6.89739e+02 -1.43842e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55004e+04 -8.83416e+04 7.45488e+05 2.97070e+02 9.58198e+01 Constr. rmsd 3.07460e-06 DD step 21842999 vol min/aver 0.341 load imb.: force 20.7% pme mesh/force 0.997 Step Time 21843000 43686.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69151e+03 2.46226e+04 1.80476e+04 2.09948e+02 3.39909e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58247e+04 -2.12587e+03 -2.59361e+05 6.22854e+02 -1.44069e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49896e+04 -8.90789e+04 7.45659e+05 2.94336e+02 -1.63742e+02 Constr. rmsd 2.93294e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21843999 vol min/aver 0.334! load imb.: force 24.3% pme mesh/force 1.005 Step Time 21844000 43688.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37832e+03 2.45664e+04 1.79546e+04 1.81136e+02 3.36679e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58380e+04 -2.22247e+03 -2.59203e+05 6.38027e+02 -1.44502e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49551e+04 -8.95470e+04 7.45680e+05 2.94151e+02 2.63323e+02 Constr. rmsd 3.11499e-06 DD step 21844999 vol min/aver 0.350 load imb.: force 19.7% pme mesh/force 1.020 Step Time 21845000 43690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57141e+03 2.42992e+04 1.79873e+04 1.51941e+02 3.47022e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58024e+04 -2.25350e+03 -2.58860e+05 6.32206e+02 -1.44199e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53443e+04 -8.88543e+04 7.45809e+05 2.96234e+02 1.74456e+00 Constr. rmsd 3.05116e-06 DD step 21845999 vol min/aver 0.354 load imb.: force 24.9% pme mesh/force 0.996 Step Time 21846000 43692.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40634e+03 2.43573e+04 1.78968e+04 1.48826e+02 3.41308e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57878e+04 -2.10101e+03 -2.58696e+05 6.94394e+02 -1.44092e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56182e+04 -8.84741e+04 7.45639e+05 2.97701e+02 7.52461e+00 Constr. rmsd 3.03981e-06 DD step 21846999 vol min/aver 0.352 load imb.: force 11.2% pme mesh/force 1.054 Step Time 21847000 43694.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54535e+03 2.42271e+04 1.79583e+04 2.12876e+02 3.51484e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58161e+04 -2.50059e+03 -2.58359e+05 6.62036e+02 -1.43923e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57035e+04 -8.82198e+04 7.45683e+05 2.98157e+02 -1.60469e+02 Constr. rmsd 2.85838e-06 DD step 21847999 vol min/aver 0.334 load imb.: force 25.1% pme mesh/force 0.974 Step Time 21848000 43696.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43233e+03 2.42960e+04 1.78944e+04 1.93502e+02 3.39335e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57814e+04 -1.66700e+03 -2.59671e+05 6.51391e+02 -1.44696e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46694e+04 -9.00263e+04 7.45682e+05 2.92622e+02 1.27820e+02 Constr. rmsd 3.10309e-06 DD step 21848999 vol min/aver 0.325 load imb.: force 11.5% pme mesh/force 1.098 Step Time 21849000 43698.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48880e+03 2.40981e+04 1.78762e+04 2.19484e+02 3.47511e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59394e+04 -2.01897e+03 -2.59728e+05 6.55941e+02 -1.44993e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48444e+04 -9.01491e+04 7.45658e+05 2.93559e+02 3.83735e+02 Constr. rmsd 3.07640e-06 DD step 21849999 vol min/aver 0.307 load imb.: force 12.4% pme mesh/force 1.103 Step Time 21850000 43700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58956e+03 2.41279e+04 1.80193e+04 1.94981e+02 3.45591e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58693e+04 -2.46583e+03 -2.59170e+05 5.93169e+02 -1.44786e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48394e+04 -8.99461e+04 7.45823e+05 2.93532e+02 -5.64484e+02 Constr. rmsd 2.88357e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21850999 vol min/aver 0.327! load imb.: force 11.0% pme mesh/force 1.065 Step Time 21851000 43702.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56016e+03 2.43465e+04 1.80578e+04 1.92818e+02 3.46078e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58417e+04 -2.37383e+03 -2.59175e+05 6.31446e+02 -1.44458e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46752e+04 -8.97824e+04 7.45908e+05 2.92653e+02 -1.56158e+02 Constr. rmsd 3.04924e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21851999 vol min/aver 0.303! load imb.: force 22.0% pme mesh/force 0.988 Step Time 21852000 43704.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55505e+03 2.46161e+04 1.81815e+04 1.89843e+02 3.46763e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55902e+04 -2.30668e+03 -2.58566e+05 6.91166e+02 -1.43581e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47489e+04 -8.88321e+04 7.45864e+05 2.93047e+02 5.51468e+00 Constr. rmsd 3.07554e-06 DD step 21852999 vol min/aver 0.342 load imb.: force 20.1% pme mesh/force 1.012 Step Time 21853000 43706.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39484e+03 2.39882e+04 1.81794e+04 1.98903e+02 3.35025e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56453e+04 -2.11508e+03 -2.59561e+05 6.60222e+02 -1.45259e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52027e+04 -9.00561e+04 7.45890e+05 2.95477e+02 1.38144e+02 Constr. rmsd 3.10546e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21853999 vol min/aver 0.318! load imb.: force 27.6% pme mesh/force 0.974 Step Time 21854000 43708.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65341e+03 2.48217e+04 1.79263e+04 1.87063e+02 3.32564e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55030e+04 -2.86317e+03 -2.58287e+05 6.44057e+02 -1.44089e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57587e+04 -8.83304e+04 7.45976e+05 2.98453e+02 -6.06400e+02 Constr. rmsd 3.03778e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21854999 vol min/aver 0.353! load imb.: force 26.0% pme mesh/force 0.921 Step Time 21855000 43710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.75563e+03 2.42805e+04 1.81273e+04 1.67495e+02 3.38378e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57495e+04 -2.37112e+03 -2.58780e+05 6.21000e+02 -1.44066e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45761e+04 -8.94894e+04 7.46027e+05 2.92122e+02 -2.90798e+02 Constr. rmsd 3.11968e-06 DD step 21855999 vol min/aver 0.335 load imb.: force 10.3% pme mesh/force 1.105 Step Time 21856000 43712.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63046e+03 2.41889e+04 1.81248e+04 1.98975e+02 3.35505e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56736e+04 -2.17697e+03 -2.58885e+05 6.74831e+02 -1.44216e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54043e+04 -8.88113e+04 7.46002e+05 2.96556e+02 5.85050e+01 Constr. rmsd 2.94616e-06 DD step 21856999 vol min/aver 0.305 load imb.: force 12.5% pme mesh/force 1.092 Step Time 21857000 43714.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44532e+03 2.42613e+04 1.78207e+04 1.42976e+02 3.42049e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55714e+04 -2.43880e+03 -2.58863e+05 6.49789e+02 -1.44990e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53894e+04 -8.96001e+04 7.46072e+05 2.96476e+02 -5.86067e+01 Constr. rmsd 2.95895e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21857999 vol min/aver 0.320! load imb.: force 9.6% pme mesh/force 1.112 Step Time 21858000 43716.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33089e+03 2.42278e+04 1.78435e+04 1.80478e+02 3.39873e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55366e+04 -1.49082e+03 -2.59599e+05 6.29172e+02 -1.44942e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47759e+04 -9.01663e+04 7.46006e+05 2.93192e+02 1.86048e+02 Constr. rmsd 3.01519e-06 DD step 21858999 vol min/aver 0.282 load imb.: force 17.9% pme mesh/force 1.008 Step Time 21859000 43718.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70387e+03 2.42197e+04 1.80252e+04 1.87401e+02 3.47090e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57221e+04 -1.89016e+03 -2.59118e+05 6.30944e+02 -1.44048e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54304e+04 -8.86171e+04 7.46131e+05 2.96695e+02 -1.04097e+02 Constr. rmsd 2.95796e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21859999 vol min/aver 0.369! load imb.: force 17.6% pme mesh/force 1.033 Step Time 21860000 43720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44327e+03 2.40129e+04 1.80689e+04 1.73214e+02 3.39188e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56153e+04 -2.04469e+03 -2.59033e+05 6.32084e+02 -1.44740e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52940e+04 -8.94464e+04 7.46162e+05 2.95965e+02 -1.40105e+02 Constr. rmsd 3.15673e-06 DD step 21860999 vol min/aver 0.347 load imb.: force 16.9% pme mesh/force 1.043 Step Time 21861000 43722.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52639e+03 2.45689e+04 1.78840e+04 1.61599e+02 3.43667e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57816e+04 -2.42190e+03 -2.58452e+05 6.24322e+02 -1.43891e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51111e+04 -8.87795e+04 7.46236e+05 2.94986e+02 -1.81127e+01 Constr. rmsd 3.02230e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21861999 vol min/aver 0.304! load imb.: force 27.5% pme mesh/force 0.982 Step Time 21862000 43724.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39855e+03 2.43882e+04 1.78741e+04 1.41280e+02 3.43490e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57256e+04 -2.32434e+03 -2.58638e+05 6.65958e+02 -1.44334e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50277e+04 -8.93064e+04 7.46238e+05 2.94540e+02 -1.03435e+02 Constr. rmsd 3.05324e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21862999 vol min/aver 0.317! load imb.: force 16.7% pme mesh/force 1.033 Step Time 21863000 43726.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47847e+03 2.42636e+04 1.79951e+04 1.98826e+02 3.44924e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57120e+04 -2.55576e+03 -2.58649e+05 6.21346e+02 -1.44486e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52639e+04 -8.92223e+04 7.46324e+05 2.95804e+02 -2.45592e+00 Constr. rmsd 3.09903e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21863999 vol min/aver 0.301! load imb.: force 25.9% pme mesh/force 0.995 Step Time 21864000 43728.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57642e+03 2.45812e+04 1.78376e+04 1.61908e+02 3.41432e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56278e+04 -2.79440e+03 -2.58097e+05 5.85789e+02 -1.44107e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54073e+04 -8.86994e+04 7.46365e+05 2.96572e+02 -1.53102e+02 Constr. rmsd 3.00659e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21864999 vol min/aver 0.325! load imb.: force 13.1% pme mesh/force 1.054 Step Time 21865000 43730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49877e+03 2.43796e+04 1.81341e+04 1.95313e+02 3.35011e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56409e+04 -1.96823e+03 -2.58961e+05 6.43085e+02 -1.44088e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48401e+04 -8.92476e+04 7.46313e+05 2.93536e+02 -2.03255e+02 Constr. rmsd 3.00691e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21865999 vol min/aver 0.317! load imb.: force 11.4% pme mesh/force 1.051 Step Time 21866000 43732.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41037e+03 2.45931e+04 1.80877e+04 1.62354e+02 3.49374e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58328e+04 -1.91289e+03 -2.58744e+05 6.63672e+02 -1.43414e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52800e+04 -8.81336e+04 7.46366e+05 2.95890e+02 2.77911e+01 Constr. rmsd 2.85206e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21866999 vol min/aver 0.338! load imb.: force 13.5% pme mesh/force 1.059 Step Time 21867000 43734.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50116e+03 2.41999e+04 1.78566e+04 1.69491e+02 3.36807e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59728e+04 -1.93865e+03 -2.58910e+05 6.61589e+02 -1.44119e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63877e+04 -8.77313e+04 7.46346e+05 3.01820e+02 -2.45365e+02 Constr. rmsd 2.98622e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21867999 vol min/aver 0.347! load imb.: force 11.7% pme mesh/force 1.079 Step Time 21868000 43736.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51337e+03 2.43189e+04 1.81313e+04 2.02743e+02 3.44623e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58946e+04 -2.24156e+03 -2.58173e+05 6.51094e+02 -1.43257e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58168e+04 -8.74399e+04 7.46165e+05 2.98763e+02 2.37856e+01 Constr. rmsd 3.00407e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21868999 vol min/aver 0.309! load imb.: force 9.7% pme mesh/force 1.109 Step Time 21869000 43738.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59721e+03 2.44170e+04 1.80470e+04 1.82670e+02 3.55751e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58033e+04 -2.27518e+03 -2.57898e+05 6.02716e+02 -1.42965e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54559e+04 -8.75095e+04 7.46200e+05 2.96832e+02 1.82806e+02 Constr. rmsd 3.09132e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21869999 vol min/aver 0.314! load imb.: force 10.7% pme mesh/force 1.058 Step Time 21870000 43740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54816e+03 2.41278e+04 1.80179e+04 1.98413e+02 3.59847e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59745e+04 -1.98013e+03 -2.58436e+05 6.23159e+02 -1.43328e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59247e+04 -8.74028e+04 7.46317e+05 2.99341e+02 2.80747e+02 Constr. rmsd 2.97577e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21870999 vol min/aver 0.321! load imb.: force 13.0% pme mesh/force 1.097 Step Time 21871000 43742.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60173e+03 2.48350e+04 1.79756e+04 1.67083e+02 3.44906e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57935e+04 -2.47576e+03 -2.57948e+05 6.32907e+02 -1.42969e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55342e+04 -8.74344e+04 7.46477e+05 2.97251e+02 8.41128e+01 Constr. rmsd 3.12080e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21871999 vol min/aver 0.324! load imb.: force 19.6% pme mesh/force 1.020 Step Time 21872000 43744.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40217e+03 2.44000e+04 1.80670e+04 2.12549e+02 3.46705e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60341e+04 -2.26144e+03 -2.58400e+05 6.25653e+02 -1.43452e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59620e+04 -8.74905e+04 7.46416e+05 2.99541e+02 -1.22562e+01 Constr. rmsd 3.02183e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21872999 vol min/aver 0.324! load imb.: force 8.9% pme mesh/force 1.079 Step Time 21873000 43746.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55375e+03 2.41717e+04 1.80614e+04 1.92896e+02 3.43553e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58240e+04 -1.75296e+03 -2.59378e+05 6.67720e+02 -1.44224e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55399e+04 -8.86843e+04 7.46572e+05 2.97282e+02 2.05565e+02 Constr. rmsd 2.96716e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21873999 vol min/aver 0.319! load imb.: force 11.7% pme mesh/force 1.048 Step Time 21874000 43748.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44544e+03 2.43770e+04 1.79965e+04 2.14135e+02 3.54488e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60796e+04 -2.20834e+03 -2.58766e+05 6.45389e+02 -1.43672e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55068e+04 -8.81649e+04 7.46696e+05 2.97104e+02 2.72651e+02 Constr. rmsd 3.06798e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21874999 vol min/aver 0.307! load imb.: force 25.9% pme mesh/force 0.994 Step Time 21875000 43750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55388e+03 2.43774e+04 1.80521e+04 2.24488e+02 3.55481e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60994e+04 -2.16829e+03 -2.58059e+05 6.01060e+02 -1.42765e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58939e+04 -8.68707e+04 7.46844e+05 2.99176e+02 3.70402e+02 Constr. rmsd 2.97752e-06 DD step 21875999 vol min/aver 0.365 load imb.: force 20.6% pme mesh/force 1.023 Step Time 21876000 43752.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54856e+03 2.44707e+04 1.79762e+04 1.98233e+02 3.46360e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57631e+04 -1.91392e+03 -2.58583e+05 6.84483e+02 -1.43392e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56688e+04 -8.77234e+04 7.46692e+05 2.97971e+02 6.86704e+02 Constr. rmsd 3.00382e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21876999 vol min/aver 0.322! load imb.: force 25.4% pme mesh/force 0.991 Step Time 21877000 43754.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43209e+03 2.45289e+04 1.80864e+04 1.94583e+02 3.51880e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61773e+04 -2.46828e+03 -2.59103e+05 6.87135e+02 -1.43946e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56455e+04 -8.83008e+04 7.46921e+05 2.97847e+02 7.35322e+02 Constr. rmsd 3.04591e-06 DD step 21877999 vol min/aver 0.348 load imb.: force 15.9% pme mesh/force 1.085 Step Time 21878000 43756.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48728e+03 2.43806e+04 1.79884e+04 1.87951e+02 3.46178e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58765e+04 -2.41793e+03 -2.58675e+05 6.44525e+02 -1.44066e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49830e+04 -8.90831e+04 7.46989e+05 2.94301e+02 -1.74711e+02 Constr. rmsd 2.89686e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21878999 vol min/aver 0.323! load imb.: force 21.0% pme mesh/force 1.005 Step Time 21879000 43758.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48032e+03 2.42234e+04 1.81500e+04 2.07049e+02 3.51964e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59728e+04 -2.64703e+03 -2.58363e+05 6.58373e+02 -1.43798e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53410e+04 -8.84574e+04 7.47073e+05 2.96217e+02 1.58937e+02 Constr. rmsd 2.95383e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21879999 vol min/aver 0.318! load imb.: force 20.5% pme mesh/force 1.025 Step Time 21880000 43760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40748e+03 2.41763e+04 1.79422e+04 1.69969e+02 3.42603e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60851e+04 -2.27456e+03 -2.59289e+05 6.31641e+02 -1.44724e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46236e+04 -9.01009e+04 7.47093e+05 2.92377e+02 -2.20282e+02 Constr. rmsd 3.03135e-06 DD step 21880999 vol min/aver 0.291 load imb.: force 14.4% pme mesh/force 1.061 Step Time 21881000 43762.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28260e+03 2.41571e+04 1.79188e+04 1.94653e+02 3.40866e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61770e+04 -2.96151e+03 -2.59097e+05 6.52611e+02 -1.45267e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52656e+04 -9.00010e+04 7.47158e+05 2.95813e+02 -4.25353e+02 Constr. rmsd 2.98826e-06 DD step 21881999 vol min/aver 0.338 load imb.: force 18.0% pme mesh/force 1.039 Step Time 21882000 43764.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40322e+03 2.38270e+04 1.79524e+04 1.91822e+02 3.41853e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61020e+04 -2.47989e+03 -2.59187e+05 6.14924e+02 -1.45157e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48587e+04 -9.02986e+04 7.47172e+05 2.93635e+02 -6.64535e+01 Constr. rmsd 2.97062e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21882999 vol min/aver 0.364! load imb.: force 17.8% pme mesh/force 1.042 Step Time 21883000 43766.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43762e+03 2.40317e+04 1.79985e+04 1.92918e+02 3.40909e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60055e+04 -1.90098e+03 -2.59538e+05 6.11597e+02 -1.44752e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47894e+04 -8.99629e+04 7.47153e+05 2.93264e+02 -2.93786e+02 Constr. rmsd 2.88904e-06 DD step 21883999 vol min/aver 0.331 load imb.: force 20.4% pme mesh/force 1.017 Step Time 21884000 43768.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29336e+03 2.44235e+04 1.79222e+04 1.40399e+02 3.38509e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58359e+04 -2.45168e+03 -2.58414e+05 6.47756e+02 -1.44217e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49789e+04 -8.92383e+04 7.47206e+05 2.94278e+02 -9.76478e+00 Constr. rmsd 3.03427e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 21884999 vol min/aver 0.283! load imb.: force 24.3% pme mesh/force 1.017 Step Time 21885000 43770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71219e+03 2.42689e+04 1.78072e+04 1.78118e+02 3.41377e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59755e+04 -2.31797e+03 -2.59558e+05 6.23703e+02 -1.44897e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52225e+04 -8.96741e+04 7.47221e+05 2.95583e+02 -5.36600e+02 Constr. rmsd 2.96184e-06 DD step 21885999 vol min/aver 0.328 load imb.: force 16.3% pme mesh/force 1.074 Step Time 21886000 43772.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60263e+03 2.44139e+04 1.79014e+04 1.84367e+02 3.39931e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58463e+04 -2.91521e+03 -2.57956e+05 6.28749e+02 -1.43894e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57319e+04 -8.81624e+04 7.47230e+05 2.98309e+02 -9.79146e+00 Constr. rmsd 2.97368e-06 DD step 21886999 vol min/aver 0.307 load imb.: force 21.2% pme mesh/force 1.019 Step Time 21887000 43774.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41867e+03 2.46019e+04 1.78556e+04 1.95785e+02 3.46462e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60609e+04 -1.94276e+03 -2.59438e+05 7.02078e+02 -1.44081e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53333e+04 -8.87478e+04 7.47409e+05 2.96176e+02 2.32740e+02 Constr. rmsd 2.94992e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21887999 vol min/aver 0.339! load imb.: force 11.0% pme mesh/force 1.087 Step Time 21888000 43776.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56263e+03 2.42771e+04 1.80844e+04 1.80004e+02 3.49599e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58571e+04 -2.26320e+03 -2.59085e+05 6.29669e+02 -1.44261e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51546e+04 -8.91068e+04 7.47433e+05 2.95219e+02 1.23369e+02 Constr. rmsd 2.90741e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21888999 vol min/aver 0.362! load imb.: force 10.9% pme mesh/force 1.057 Step Time 21889000 43778.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47410e+03 2.45279e+04 1.80870e+04 1.79764e+02 3.50784e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60079e+04 -2.13959e+03 -2.59438e+05 6.39461e+02 -1.44154e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50319e+04 -8.91220e+04 7.47603e+05 2.94562e+02 2.95974e+02 Constr. rmsd 3.02220e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21889999 vol min/aver 0.342! load imb.: force 13.9% pme mesh/force 1.071 Step Time 21890000 43780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38493e+03 2.43988e+04 1.76958e+04 1.66468e+02 3.39709e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58290e+04 -2.11364e+03 -2.59050e+05 6.31425e+02 -1.44660e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50568e+04 -8.96036e+04 7.47472e+05 2.94696e+02 4.05709e+02 Constr. rmsd 2.94715e-06 DD step 21890999 vol min/aver 0.328 load imb.: force 9.9% pme mesh/force 1.079 Step Time 21891000 43782.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57661e+03 2.42509e+04 1.79883e+04 1.60146e+02 3.42235e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58479e+04 -1.85921e+03 -2.59247e+05 6.88396e+02 -1.44172e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48888e+04 -8.92828e+04 7.47521e+05 2.93796e+02 -2.26780e+01 Constr. rmsd 2.94766e-06 DD step 21891999 vol min/aver 0.326 load imb.: force 9.5% pme mesh/force 1.093 Step Time 21892000 43784.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54752e+03 2.39663e+04 1.79468e+04 2.05338e+02 3.56262e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59100e+04 -2.51695e+03 -2.58364e+05 6.65663e+02 -1.44076e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51919e+04 -8.88844e+04 7.47331e+05 2.95419e+02 3.55717e+02 Constr. rmsd 2.98377e-06 DD step 21892999 vol min/aver 0.333 load imb.: force 9.1% pme mesh/force 1.115 Step Time 21893000 43786.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52501e+03 2.46621e+04 1.79993e+04 1.89966e+02 3.40956e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58008e+04 -2.26609e+03 -2.58472e+05 6.41006e+02 -1.43510e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57553e+04 -8.77547e+04 7.47412e+05 2.98434e+02 -6.55765e+00 Constr. rmsd 2.89676e-06 DD step 21893999 vol min/aver 0.342 load imb.: force 9.9% pme mesh/force 1.119 Step Time 21894000 43788.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.74303e+03 2.46143e+04 1.79496e+04 1.91805e+02 3.47318e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59313e+04 -1.92551e+03 -2.58499e+05 6.16283e+02 -1.42905e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53743e+04 -8.75312e+04 7.47492e+05 2.96395e+02 -4.17978e+01 Constr. rmsd 3.00741e-06 DD step 21894999 vol min/aver 0.326 load imb.: force 9.3% pme mesh/force 1.104 Step Time 21895000 43790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60703e+03 2.43358e+04 1.81041e+04 1.99086e+02 3.56381e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59071e+04 -1.94231e+03 -2.58486e+05 6.67900e+02 -1.43043e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54679e+04 -8.75754e+04 7.47605e+05 2.96896e+02 4.68876e+01 Constr. rmsd 3.07610e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21895999 vol min/aver 0.348! load imb.: force 15.9% pme mesh/force 1.086 Step Time 21896000 43792.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41565e+03 2.38201e+04 1.79453e+04 2.47067e+02 3.38265e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58258e+04 -2.22843e+03 -2.58907e+05 6.39129e+02 -1.44860e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55391e+04 -8.93206e+04 7.47658e+05 2.97277e+02 1.38001e+02 Constr. rmsd 3.14695e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21896999 vol min/aver 0.345! load imb.: force 9.3% pme mesh/force 1.094 Step Time 21897000 43794.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43920e+03 2.41178e+04 1.78317e+04 1.67610e+02 3.45339e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59581e+04 -2.31248e+03 -2.59154e+05 6.17874e+02 -1.44881e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42639e+04 -9.06169e+04 7.47794e+05 2.90452e+02 1.99326e+02 Constr. rmsd 2.87348e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21897999 vol min/aver 0.358! load imb.: force 10.0% pme mesh/force 1.048 Step Time 21898000 43796.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42148e+03 2.44796e+04 1.79341e+04 1.71926e+02 3.47337e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62365e+04 -1.59697e+03 -2.60140e+05 6.24392e+02 -1.44396e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51371e+04 -8.92585e+04 7.47797e+05 2.95125e+02 7.06613e+02 Constr. rmsd 2.96261e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21898999 vol min/aver 0.335! load imb.: force 11.3% pme mesh/force 1.104 Step Time 21899000 43798.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58456e+03 2.43492e+04 1.78485e+04 1.91671e+02 3.43229e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63064e+04 -1.77141e+03 -2.59363e+05 6.50485e+02 -1.43771e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52589e+04 -8.85121e+04 7.47684e+05 2.95777e+02 2.44073e+02 Constr. rmsd 2.93939e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21899999 vol min/aver 0.334! load imb.: force 13.0% pme mesh/force 1.060 Step Time 21900000 43800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51108e+03 2.46366e+04 1.79349e+04 1.90404e+02 3.42310e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58619e+04 -2.14189e+03 -2.58851e+05 6.81530e+02 -1.43753e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56215e+04 -8.81318e+04 7.47768e+05 2.97718e+02 -2.40128e+02 Constr. rmsd 3.07504e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21900999 vol min/aver 0.345! load imb.: force 15.0% pme mesh/force 1.112 Step Time 21901000 43802.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59769e+03 2.43819e+04 1.76737e+04 1.69082e+02 3.42202e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59802e+04 -3.06798e+03 -2.57599e+05 6.42296e+02 -1.43800e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60341e+04 -8.77663e+04 7.47787e+05 2.99926e+02 -7.74210e+02 Constr. rmsd 3.13124e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21901999 vol min/aver 0.335! load imb.: force 9.5% pme mesh/force 1.078 Step Time 21902000 43804.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54561e+03 2.47662e+04 1.81444e+04 1.75004e+02 3.45536e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58622e+04 -2.36993e+03 -2.58807e+05 6.19776e+02 -1.43609e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59941e+04 -8.76148e+04 7.47921e+05 2.99712e+02 -2.18040e+02 Constr. rmsd 3.24020e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21902999 vol min/aver 0.333! load imb.: force 12.8% pme mesh/force 1.029 Step Time 21903000 43806.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36604e+03 2.42048e+04 1.79360e+04 1.64056e+02 3.50489e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59155e+04 -2.57108e+03 -2.57919e+05 6.74412e+02 -1.43725e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51861e+04 -8.85389e+04 7.47937e+05 2.95388e+02 4.22734e+02 Constr. rmsd 3.03542e-06 DD step 21903999 vol min/aver 0.345 load imb.: force 10.5% pme mesh/force 1.107 Step Time 21904000 43808.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52109e+03 2.41559e+04 1.78036e+04 1.70216e+02 3.46933e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61149e+04 -2.14283e+03 -2.58811e+05 6.75960e+02 -1.44043e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57827e+04 -8.82600e+04 7.47887e+05 2.98581e+02 1.80655e+01 Constr. rmsd 2.97267e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21904999 vol min/aver 0.332! load imb.: force 11.4% pme mesh/force 1.050 Step Time 21905000 43810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48912e+03 2.47721e+04 1.78134e+04 1.92683e+02 3.39888e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59373e+04 -2.55723e+03 -2.57999e+05 6.21125e+02 -1.43332e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52333e+04 -8.80987e+04 7.47930e+05 2.95641e+02 -1.56162e+02 Constr. rmsd 3.00959e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21905999 vol min/aver 0.348! load imb.: force 11.5% pme mesh/force 1.055 Step Time 21906000 43812.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62428e+03 2.46898e+04 1.78149e+04 2.03023e+02 3.57536e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60547e+04 -2.70012e+03 -2.57155e+05 6.21912e+02 -1.42271e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60473e+04 -8.62236e+04 7.48005e+05 2.99997e+02 5.79391e+02 Constr. rmsd 3.00938e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21906999 vol min/aver 0.352! load imb.: force 9.6% pme mesh/force 1.114 Step Time 21907000 43814.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51703e+03 2.41527e+04 1.78142e+04 1.74068e+02 3.53353e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61182e+04 -2.17534e+03 -2.57839e+05 6.50671e+02 -1.43054e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.65958e+04 -8.64584e+04 7.47997e+05 3.02933e+02 -1.06429e+02 Constr. rmsd 3.09804e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21907999 vol min/aver 0.346! load imb.: force 15.2% pme mesh/force 1.057 Step Time 21908000 43816.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38158e+03 2.43678e+04 1.76967e+04 1.81253e+02 3.59565e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61198e+04 -1.73380e+03 -2.59567e+05 6.14051e+02 -1.44344e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47373e+04 -8.96065e+04 7.48151e+05 2.92985e+02 6.20689e+02 Constr. rmsd 2.86820e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21908999 vol min/aver 0.350! load imb.: force 8.5% pme mesh/force 1.106 Step Time 21909000 43818.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55027e+03 2.46908e+04 1.78940e+04 1.45100e+02 3.35342e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60817e+04 -2.35407e+03 -2.58346e+05 6.47183e+02 -1.43338e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59467e+04 -8.73910e+04 7.48312e+05 2.99459e+02 4.55876e+02 Constr. rmsd 3.03582e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21909999 vol min/aver 0.344! load imb.: force 11.3% pme mesh/force 1.106 Step Time 21910000 43820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47351e+03 2.42375e+04 1.77187e+04 1.57656e+02 3.47945e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63824e+04 -2.50405e+03 -2.58378e+05 6.28173e+02 -1.43805e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50569e+04 -8.87483e+04 7.48239e+05 2.94696e+02 8.62199e+01 Constr. rmsd 3.05232e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21910999 vol min/aver 0.340! load imb.: force 9.3% pme mesh/force 1.089 Step Time 21911000 43822.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42300e+03 2.43427e+04 1.76583e+04 1.61738e+02 3.37486e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61415e+04 -2.65327e+03 -2.58517e+05 6.35955e+02 -1.44432e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52911e+04 -8.91412e+04 7.48333e+05 2.95950e+02 -6.96165e+01 Constr. rmsd 2.94562e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21911999 vol min/aver 0.344! load imb.: force 9.8% pme mesh/force 1.093 Step Time 21912000 43824.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53830e+03 2.42809e+04 1.79788e+04 1.64576e+02 3.41991e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60928e+04 -2.12553e+03 -2.59308e+05 6.80364e+02 -1.44278e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60668e+04 -8.82107e+04 7.48337e+05 3.00102e+02 -7.78285e+01 Constr. rmsd 3.03970e-06 DD step 21912999 vol min/aver 0.338 load imb.: force 8.3% pme mesh/force 1.107 Step Time 21913000 43826.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39022e+03 2.46136e+04 1.78682e+04 1.58621e+02 3.32650e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60637e+04 -1.84187e+03 -2.59289e+05 6.20765e+02 -1.44089e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58729e+04 -8.82162e+04 7.48373e+05 2.99064e+02 2.57409e+02 Constr. rmsd 2.93865e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21913999 vol min/aver 0.344! load imb.: force 12.8% pme mesh/force 1.090 Step Time 21914000 43828.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44289e+03 2.42523e+04 1.77214e+04 1.70765e+02 3.43715e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62025e+04 -1.50408e+03 -2.59941e+05 6.05983e+02 -1.44612e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48892e+04 -8.97225e+04 7.48460e+05 2.93799e+02 7.28720e+02 Constr. rmsd 3.02130e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21914999 vol min/aver 0.352! load imb.: force 9.6% pme mesh/force 1.143 Step Time 21915000 43830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37568e+03 2.43576e+04 1.77840e+04 2.02218e+02 3.29407e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61425e+04 -1.84153e+03 -2.59710e+05 6.11629e+02 -1.44784e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49339e+04 -8.98503e+04 7.48438e+05 2.94038e+02 -8.61679e+01 Constr. rmsd 2.99888e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21915999 vol min/aver 0.354! load imb.: force 11.5% pme mesh/force 1.120 Step Time 21916000 43832.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35217e+03 2.45360e+04 1.76136e+04 1.68572e+02 3.41347e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61008e+04 -1.79313e+03 -2.60078e+05 6.50556e+02 -1.45036e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55535e+04 -8.94820e+04 7.48444e+05 2.97354e+02 3.90169e+01 Constr. rmsd 3.00292e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21916999 vol min/aver 0.357! load imb.: force 8.4% pme mesh/force 1.100 Step Time 21917000 43834.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61558e+03 2.39711e+04 1.78156e+04 1.55921e+02 3.45346e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62211e+04 -2.92834e+03 -2.58741e+05 6.20099e+02 -1.44816e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46751e+04 -9.01410e+04 7.48468e+05 2.92653e+02 -6.13114e+02 Constr. rmsd 3.04351e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21917999 vol min/aver 0.361! load imb.: force 11.2% pme mesh/force 1.115 Step Time 21918000 43836.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45903e+03 2.39429e+04 1.78567e+04 1.82532e+02 3.44321e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61244e+04 -2.08782e+03 -2.59846e+05 6.39011e+02 -1.45286e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50431e+04 -9.02429e+04 7.48384e+05 2.94622e+02 2.52320e+02 Constr. rmsd 3.00708e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21918999 vol min/aver 0.372! load imb.: force 9.6% pme mesh/force 1.093 Step Time 21919000 43838.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53891e+03 2.42743e+04 1.77188e+04 1.72116e+02 3.51736e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63264e+04 -2.13762e+03 -2.59554e+05 6.59682e+02 -1.44484e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57828e+04 -8.87015e+04 7.48495e+05 2.98582e+02 3.05050e+01 Constr. rmsd 2.96607e-06 DD step 21919999 vol min/aver 0.355 load imb.: force 10.8% pme mesh/force 1.174 Step Time 21920000 43840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41056e+03 2.39273e+04 1.77727e+04 1.74838e+02 3.41703e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60633e+04 -2.07313e+03 -2.59919e+05 6.45518e+02 -1.45581e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52943e+04 -9.02866e+04 7.48606e+05 2.95967e+02 -2.70080e+02 Constr. rmsd 3.04951e-06 DD step 21920999 vol min/aver 0.354 load imb.: force 8.2% pme mesh/force 1.133 Step Time 21921000 43842.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35649e+03 2.46577e+04 1.75931e+04 2.08576e+02 3.43454e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62048e+04 -2.52437e+03 -2.58804e+05 6.57600e+02 -1.44216e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51032e+04 -8.91126e+04 7.48598e+05 2.94944e+02 -1.53207e+02 Constr. rmsd 3.01182e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21921999 vol min/aver 0.315! load imb.: force 12.6% pme mesh/force 1.097 Step Time 21922000 43844.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46599e+03 2.46047e+04 1.76289e+04 2.03631e+02 3.34711e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59867e+04 -2.42776e+03 -2.59302e+05 6.51258e+02 -1.44841e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49747e+04 -8.98666e+04 7.48541e+05 2.94256e+02 -6.03704e+02 Constr. rmsd 3.00236e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21922999 vol min/aver 0.330! load imb.: force 11.5% pme mesh/force 1.120 Step Time 21923000 43846.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66934e+03 2.44018e+04 1.77223e+04 1.76919e+02 3.39854e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62483e+04 -1.76812e+03 -2.59841e+05 6.55893e+02 -1.44336e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48681e+04 -8.94679e+04 7.48644e+05 2.93686e+02 1.97016e+01 Constr. rmsd 2.93786e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21923999 vol min/aver 0.332! load imb.: force 10.4% pme mesh/force 1.120 Step Time 21924000 43848.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57717e+03 2.40280e+04 1.77762e+04 1.81414e+02 3.33730e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59363e+04 -2.53273e+03 -2.58978e+05 6.55345e+02 -1.45019e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56105e+04 -8.94080e+04 7.48691e+05 2.97660e+02 -4.80989e+02 Constr. rmsd 3.14382e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21924999 vol min/aver 0.337! load imb.: force 10.0% pme mesh/force 1.075 Step Time 21925000 43850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66409e+03 2.44645e+04 1.77487e+04 1.66870e+02 3.43451e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61274e+04 -2.50039e+03 -2.58619e+05 6.31466e+02 -1.43882e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49415e+04 -8.89406e+04 7.48775e+05 2.94079e+02 -3.05843e+02 Constr. rmsd 3.08116e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21925999 vol min/aver 0.308! load imb.: force 7.7% pme mesh/force 1.126 Step Time 21926000 43852.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51035e+03 2.42945e+04 1.79170e+04 2.16963e+02 3.35549e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57880e+04 -2.38738e+03 -2.58349e+05 6.10591e+02 -1.44043e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54745e+04 -8.85688e+04 7.48810e+05 2.96932e+02 -1.29539e+02 Constr. rmsd 3.16231e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21926999 vol min/aver 0.306! load imb.: force 13.6% pme mesh/force 1.073 Step Time 21927000 43854.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48666e+03 2.43316e+04 1.79117e+04 1.48281e+02 3.49358e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59983e+04 -1.84589e+03 -2.59635e+05 6.22064e+02 -1.44488e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55349e+04 -8.89534e+04 7.49001e+05 2.97255e+02 2.07930e+02 Constr. rmsd 2.98964e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21927999 vol min/aver 0.310! load imb.: force 13.3% pme mesh/force 1.072 Step Time 21928000 43856.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50407e+03 2.41077e+04 1.79511e+04 1.94927e+02 3.49109e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58812e+04 -2.26310e+03 -2.59267e+05 6.79282e+02 -1.44721e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55691e+04 -8.91517e+04 7.48843e+05 2.97438e+02 2.43638e+02 Constr. rmsd 3.10369e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21928999 vol min/aver 0.325! load imb.: force 10.5% pme mesh/force 1.094 Step Time 21929000 43858.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53790e+03 2.44108e+04 1.78837e+04 2.20826e+02 3.38437e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57057e+04 -1.90514e+03 -2.58802e+05 6.36782e+02 -1.43927e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58352e+04 -8.80917e+04 7.49006e+05 2.98862e+02 -4.10244e+01 Constr. rmsd 3.00054e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21929999 vol min/aver 0.325! load imb.: force 10.1% pme mesh/force 1.104 Step Time 21930000 43860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50384e+03 2.40179e+04 1.78377e+04 1.97250e+02 3.52377e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62221e+04 -1.78996e+03 -2.59909e+05 6.67439e+02 -1.44729e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51166e+04 -8.96121e+04 7.49096e+05 2.95016e+02 4.61533e+02 Constr. rmsd 3.09582e-06 DD step 21930999 vol min/aver 0.325 load imb.: force 8.9% pme mesh/force 1.108 Step Time 21931000 43862.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40803e+03 2.44524e+04 1.78471e+04 2.03527e+02 3.51686e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58505e+04 -1.96996e+03 -2.59549e+05 6.41522e+02 -1.44599e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52481e+04 -8.93505e+04 7.49247e+05 2.95720e+02 4.09688e+02 Constr. rmsd 3.04809e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21931999 vol min/aver 0.347! load imb.: force 8.0% pme mesh/force 1.098 Step Time 21932000 43864.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37565e+03 2.45473e+04 1.78876e+04 1.75671e+02 3.45204e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61192e+04 -2.98778e+03 -2.58392e+05 6.47323e+02 -1.44175e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49469e+04 -8.92283e+04 7.49199e+05 2.94107e+02 -1.86002e+02 Constr. rmsd 2.99757e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21932999 vol min/aver 0.337! load imb.: force 10.9% pme mesh/force 1.099 Step Time 21933000 43866.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39915e+03 2.46057e+04 1.78605e+04 1.77664e+02 3.48075e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58909e+04 -2.88829e+03 -2.58249e+05 6.56850e+02 -1.44066e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53256e+04 -8.87405e+04 7.49247e+05 2.96134e+02 -4.49924e+00 Constr. rmsd 2.99425e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21933999 vol min/aver 0.355! load imb.: force 10.1% pme mesh/force 1.083 Step Time 21934000 43868.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48959e+03 2.43746e+04 1.80697e+04 2.11724e+02 3.51834e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58226e+04 -2.38135e+03 -2.59201e+05 6.26806e+02 -1.44469e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55526e+04 -8.89160e+04 7.49317e+05 2.97349e+02 4.69484e+02 Constr. rmsd 3.06856e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21934999 vol min/aver 0.356! load imb.: force 7.9% pme mesh/force 1.072 Step Time 21935000 43870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40898e+03 2.37046e+04 1.79084e+04 1.98593e+02 3.33823e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56780e+04 -2.18690e+03 -2.59579e+05 6.28233e+02 -1.45900e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49947e+04 -9.09058e+04 7.49379e+05 2.94363e+02 -1.61487e+02 Constr. rmsd 3.03605e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21935999 vol min/aver 0.349! load imb.: force 13.1% pme mesh/force 1.065 Step Time 21936000 43872.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30169e+03 2.42263e+04 1.79277e+04 1.89028e+02 3.47884e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58632e+04 -2.57729e+03 -2.59148e+05 6.19313e+02 -1.45119e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45618e+04 -9.05575e+04 7.49386e+05 2.92046e+02 1.69016e+02 Constr. rmsd 2.87136e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21936999 vol min/aver 0.350! load imb.: force 9.1% pme mesh/force 1.072 Step Time 21937000 43874.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47705e+03 2.42141e+04 1.78941e+04 1.74310e+02 3.49152e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57048e+04 -2.82586e+03 -2.58279e+05 6.19313e+02 -1.44530e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52698e+04 -8.92601e+04 7.49227e+05 2.95836e+02 -1.12372e+02 Constr. rmsd 2.93318e-06 DD step 21937999 vol min/aver 0.340 load imb.: force 10.6% pme mesh/force 1.065 Step Time 21938000 43876.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49289e+03 2.43468e+04 1.79035e+04 2.12224e+02 3.45755e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57962e+04 -2.11713e+03 -2.59082e+05 6.41829e+02 -1.44349e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50760e+04 -8.92725e+04 7.49099e+05 2.94799e+02 -1.71982e+01 Constr. rmsd 3.04045e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21938999 vol min/aver 0.354! load imb.: force 9.8% pme mesh/force 1.134 Step Time 21939000 43878.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63553e+03 2.41953e+04 1.79536e+04 1.72020e+02 3.39375e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55781e+04 -2.28038e+03 -2.59276e+05 6.30465e+02 -1.44997e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51169e+04 -8.98804e+04 7.49228e+05 2.95017e+02 -2.87323e+02 Constr. rmsd 3.06851e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21939999 vol min/aver 0.359! load imb.: force 9.0% pme mesh/force 1.099 Step Time 21940000 43880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44863e+03 2.42777e+04 1.78390e+04 1.72747e+02 3.34832e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57305e+04 -2.16743e+03 -2.59545e+05 6.48377e+02 -1.45247e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48912e+04 -9.03561e+04 7.49338e+05 2.93809e+02 -2.71525e+01 Constr. rmsd 3.15299e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21940999 vol min/aver 0.364! load imb.: force 10.8% pme mesh/force 1.102 Step Time 21941000 43882.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34415e+03 2.44635e+04 1.78280e+04 1.54993e+02 3.45505e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57127e+04 -3.07572e+03 -2.58413e+05 6.24677e+02 -1.44906e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49209e+04 -8.99850e+04 7.49455e+05 2.93968e+02 -5.98971e+02 Constr. rmsd 2.92735e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21941999 vol min/aver 0.356! load imb.: force 10.0% pme mesh/force 1.093 Step Time 21942000 43884.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30980e+03 2.40418e+04 1.80909e+04 1.80463e+02 3.60640e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58583e+04 -2.45744e+03 -2.59126e+05 6.51669e+02 -1.44844e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52739e+04 -8.95699e+04 7.49619e+05 2.95858e+02 3.21339e+02 Constr. rmsd 2.94763e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21942999 vol min/aver 0.356! load imb.: force 9.3% pme mesh/force 1.102 Step Time 21943000 43886.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44758e+03 2.46808e+04 1.79237e+04 1.59547e+02 3.51179e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55870e+04 -2.20401e+03 -2.59208e+05 6.31352e+02 -1.44470e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51717e+04 -8.92983e+04 7.49827e+05 2.95310e+02 5.58244e+02 Constr. rmsd 2.96734e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21943999 vol min/aver 0.357! load imb.: force 12.1% pme mesh/force 1.119 Step Time 21944000 43888.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33880e+03 2.43929e+04 1.79620e+04 1.81960e+02 3.43956e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58688e+04 -2.62487e+03 -2.58693e+05 6.40490e+02 -1.44494e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61420e+04 -8.83518e+04 7.49626e+05 3.00504e+02 -9.48710e+01 Constr. rmsd 3.02683e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21944999 vol min/aver 0.339! load imb.: force 8.5% pme mesh/force 1.112 Step Time 21945000 43890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66465e+03 2.47540e+04 1.79431e+04 2.30951e+02 3.38941e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56460e+04 -2.05470e+03 -2.58826e+05 6.53875e+02 -1.43599e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48618e+04 -8.87369e+04 7.49665e+05 2.93652e+02 -7.27558e+01 Constr. rmsd 2.95968e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21945999 vol min/aver 0.341! load imb.: force 9.6% pme mesh/force 1.056 Step Time 21946000 43892.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50937e+03 2.48211e+04 1.79734e+04 1.84777e+02 3.36912e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56393e+04 -3.20509e+03 -2.58222e+05 6.98395e+02 -1.44231e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48605e+04 -8.93707e+04 7.49603e+05 2.93645e+02 -5.44898e+02 Constr. rmsd 2.85344e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21946999 vol min/aver 0.335! load imb.: force 10.8% pme mesh/force 1.106 Step Time 21947000 43894.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66684e+03 2.44447e+04 1.79008e+04 1.92176e+02 3.50722e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59848e+04 -2.21569e+03 -2.58290e+05 6.54907e+02 -1.43154e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57623e+04 -8.73920e+04 7.49602e+05 2.98472e+02 1.15815e+02 Constr. rmsd 3.04489e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21947999 vol min/aver 0.315! load imb.: force 10.8% pme mesh/force 1.059 Step Time 21948000 43896.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58003e+03 2.43191e+04 1.78889e+04 2.06063e+02 3.37137e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57671e+04 -2.22177e+03 -2.58475e+05 6.52613e+02 -1.43912e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55594e+04 -8.83524e+04 7.49568e+05 2.97386e+02 -2.21920e+02 Constr. rmsd 2.95913e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21948999 vol min/aver 0.301! load imb.: force 9.2% pme mesh/force 1.089 Step Time 21949000 43898.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53962e+03 2.40752e+04 1.79674e+04 1.70105e+02 3.43706e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57533e+04 -2.02113e+03 -2.59551e+05 6.37778e+02 -1.44992e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56649e+04 -8.93266e+04 7.49545e+05 2.97950e+02 -2.91281e+02 Constr. rmsd 3.16002e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21949999 vol min/aver 0.290! load imb.: force 9.5% pme mesh/force 1.059 Step Time 21950000 43900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43808e+03 2.43837e+04 1.79197e+04 1.68725e+02 3.36280e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58562e+04 -2.12027e+03 -2.59176e+05 6.53447e+02 -1.44513e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52257e+04 -8.92877e+04 7.49640e+05 2.95600e+02 1.27015e+02 Constr. rmsd 2.95460e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21950999 vol min/aver 0.306! load imb.: force 10.0% pme mesh/force 1.054 Step Time 21951000 43902.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52215e+03 2.44517e+04 1.79037e+04 1.70492e+02 3.53197e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59109e+04 -2.65955e+03 -2.57614e+05 6.23781e+02 -1.43159e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54409e+04 -8.77176e+04 7.49681e+05 2.96752e+02 5.44619e+02 Constr. rmsd 2.93717e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21951999 vol min/aver 0.296! load imb.: force 11.8% pme mesh/force 1.103 Step Time 21952000 43904.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57065e+03 2.41836e+04 1.76797e+04 1.96377e+02 3.48556e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61398e+04 -1.78185e+03 -2.59554e+05 6.15432e+02 -1.44465e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55794e+04 -8.88853e+04 7.49781e+05 2.97493e+02 3.67784e+02 Constr. rmsd 2.93770e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21952999 vol min/aver 0.305! load imb.: force 9.7% pme mesh/force 1.114 Step Time 21953000 43906.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61244e+03 2.44500e+04 1.78379e+04 1.65368e+02 3.39569e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57151e+04 -2.53433e+03 -2.58801e+05 6.72724e+02 -1.44486e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56405e+04 -8.88459e+04 7.49948e+05 2.97820e+02 -2.59178e+02 Constr. rmsd 2.91704e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21953999 vol min/aver 0.307! load imb.: force 10.5% pme mesh/force 1.054 Step Time 21954000 43908.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45296e+03 2.41309e+04 1.76688e+04 1.84795e+02 3.38712e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61456e+04 -1.78607e+03 -2.59629e+05 6.31365e+02 -1.44814e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59324e+04 -8.88812e+04 7.49892e+05 2.99382e+02 1.50629e+02 Constr. rmsd 3.11200e-06 DD step 21954999 vol min/aver 0.326 load imb.: force 8.5% pme mesh/force 1.093 Step Time 21955000 43910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70853e+03 2.42527e+04 1.77268e+04 1.41845e+02 3.38058e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60990e+04 -2.34035e+03 -2.58857e+05 6.29770e+02 -1.44258e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56526e+04 -8.86050e+04 7.49913e+05 2.97885e+02 -1.97024e+02 Constr. rmsd 3.01454e-06 DD step 21955999 vol min/aver 0.333 load imb.: force 10.9% pme mesh/force 1.059 Step Time 21956000 43912.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58022e+03 2.46775e+04 1.78157e+04 1.59846e+02 3.48470e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59425e+04 -2.37132e+03 -2.58991e+05 6.33835e+02 -1.44068e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56727e+04 -8.83950e+04 7.49948e+05 2.97992e+02 2.89527e+02 Constr. rmsd 3.13580e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21956999 vol min/aver 0.337! load imb.: force 10.2% pme mesh/force 1.072 Step Time 21957000 43914.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71577e+03 2.45784e+04 1.79485e+04 1.92470e+02 3.41543e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59411e+04 -2.22728e+03 -2.58847e+05 6.67433e+02 -1.43615e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55089e+04 -8.81062e+04 7.49978e+05 2.97116e+02 -2.84275e+02 Constr. rmsd 3.00350e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21957999 vol min/aver 0.341! load imb.: force 8.6% pme mesh/force 1.080 Step Time 21958000 43916.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35538e+03 2.45763e+04 1.78007e+04 2.11752e+02 3.41021e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58626e+04 -2.06092e+03 -2.59040e+05 6.36449e+02 -1.44248e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55265e+04 -8.87212e+04 7.49872e+05 2.97210e+02 4.91671e+02 Constr. rmsd 3.08654e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21958999 vol min/aver 0.332! load imb.: force 10.1% pme mesh/force 1.077 Step Time 21959000 43918.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45797e+03 2.42449e+04 1.79127e+04 1.82212e+02 3.43371e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59510e+04 -1.99963e+03 -2.59348e+05 6.43303e+02 -1.44522e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54735e+04 -8.90487e+04 7.49893e+05 2.96926e+02 -3.82253e+02 Constr. rmsd 2.96137e-06 DD step 21959999 vol min/aver 0.352 load imb.: force 10.7% pme mesh/force 1.069 Step Time 21960000 43920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48767e+03 2.45183e+04 1.80144e+04 2.25944e+02 3.45238e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55297e+04 -1.78983e+03 -2.59162e+05 6.34234e+02 -1.44089e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52286e+04 -8.88607e+04 7.49886e+05 2.95615e+02 4.29927e+02 Constr. rmsd 2.91498e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21960999 vol min/aver 0.345! load imb.: force 9.8% pme mesh/force 1.109 Step Time 21961000 43922.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48153e+03 2.42002e+04 1.77228e+04 1.99510e+02 3.49739e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60885e+04 -2.82497e+03 -2.58651e+05 6.18619e+02 -1.44668e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52036e+04 -8.94642e+04 7.50092e+05 2.95481e+02 1.97567e+02 Constr. rmsd 3.04333e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21961999 vol min/aver 0.337! load imb.: force 9.1% pme mesh/force 1.095 Step Time 21962000 43924.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48526e+03 2.39955e+04 1.80400e+04 1.97212e+02 3.33736e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58531e+04 -2.44197e+03 -2.58671e+05 6.06155e+02 -1.44598e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55864e+04 -8.90119e+04 7.50139e+05 2.97531e+02 -2.26044e+01 Constr. rmsd 3.07856e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21962999 vol min/aver 0.330! load imb.: force 10.2% pme mesh/force 1.099 Step Time 21963000 43926.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53055e+03 2.40984e+04 1.78588e+04 2.09474e+02 3.44520e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57681e+04 -2.47298e+03 -2.58579e+05 6.19738e+02 -1.44522e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53996e+04 -8.91221e+04 7.50241e+05 2.96530e+02 2.13138e+02 Constr. rmsd 2.88891e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21963999 vol min/aver 0.326! load imb.: force 8.9% pme mesh/force 1.113 Step Time 21964000 43928.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55028e+03 2.47422e+04 1.78985e+04 1.69399e+02 3.40703e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57823e+04 -2.56974e+03 -2.58801e+05 6.56368e+02 -1.44165e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57247e+04 -8.84401e+04 7.50393e+05 2.98271e+02 -2.29293e+02 Constr. rmsd 2.97534e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21964999 vol min/aver 0.325! load imb.: force 12.0% pme mesh/force 1.056 Step Time 21965000 43930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47711e+03 2.47005e+04 1.78246e+04 1.83009e+02 3.34079e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57962e+04 -2.32596e+03 -2.58506e+05 6.32824e+02 -1.43877e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60710e+04 -8.78056e+04 7.50264e+05 3.00124e+02 -4.12172e+01 Constr. rmsd 3.06169e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21965999 vol min/aver 0.328! load imb.: force 7.7% pme mesh/force 1.097 Step Time 21966000 43932.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54383e+03 2.43132e+04 1.77691e+04 1.93133e+02 3.46625e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57849e+04 -2.44712e+03 -2.58650e+05 6.26797e+02 -1.44400e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51725e+04 -8.92272e+04 7.50302e+05 2.95315e+02 -1.51428e+01 Constr. rmsd 2.94530e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21966999 vol min/aver 0.350! load imb.: force 10.5% pme mesh/force 1.123 Step Time 21967000 43934.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68610e+03 2.39066e+04 1.78421e+04 2.11710e+02 3.39058e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57602e+04 -2.00623e+03 -2.59835e+05 6.01616e+02 -1.45443e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50265e+04 -9.04162e+04 7.50357e+05 2.94533e+02 -3.24328e+02 Constr. rmsd 3.00705e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21967999 vol min/aver 0.353! load imb.: force 10.4% pme mesh/force 1.057 Step Time 21968000 43936.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47701e+03 2.42767e+04 1.79897e+04 1.71125e+02 3.37285e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56324e+04 -2.88211e+03 -2.58379e+05 5.96706e+02 -1.44745e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47455e+04 -8.99992e+04 7.50398e+05 2.93029e+02 -5.19957e+02 Constr. rmsd 2.93126e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21968999 vol min/aver 0.343! load imb.: force 11.2% pme mesh/force 1.072 Step Time 21969000 43938.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42253e+03 2.48009e+04 1.79153e+04 1.92890e+02 3.37265e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56549e+04 -2.81652e+03 -2.58563e+05 6.21411e+02 -1.44399e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56908e+04 -8.87085e+04 7.50346e+05 2.98089e+02 -2.47023e+02 Constr. rmsd 2.95902e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21969999 vol min/aver 0.324! load imb.: force 9.6% pme mesh/force 1.039 Step Time 21970000 43940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51775e+03 2.46738e+04 1.79833e+04 1.86170e+02 3.43730e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57996e+04 -2.90884e+03 -2.57457e+05 6.36798e+02 -1.43131e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53494e+04 -8.77813e+04 7.50337e+05 2.96262e+02 -3.16339e+02 Constr. rmsd 3.04989e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21970999 vol min/aver 0.343! load imb.: force 8.2% pme mesh/force 1.077 Step Time 21971000 43942.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48444e+03 2.46057e+04 1.79958e+04 1.93148e+02 3.44608e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57146e+04 -2.40347e+03 -2.57879e+05 6.75714e+02 -1.43167e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61611e+04 -8.70056e+04 7.50280e+05 3.00606e+02 2.01773e+02 Constr. rmsd 3.16369e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21971999 vol min/aver 0.345! load imb.: force 8.7% pme mesh/force 1.080 Step Time 21972000 43944.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49692e+03 2.42977e+04 1.80209e+04 1.71121e+02 3.47875e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57703e+04 -1.71151e+03 -2.59258e+05 6.82662e+02 -1.44052e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56455e+04 -8.84060e+04 7.50312e+05 2.97847e+02 1.85829e+02 Constr. rmsd 2.98224e-06 DD step 21972999 vol min/aver 0.333 load imb.: force 12.5% pme mesh/force 1.089 Step Time 21973000 43946.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53659e+03 2.47026e+04 1.79478e+04 2.11532e+02 3.35188e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56086e+04 -2.86311e+03 -2.58427e+05 6.82856e+02 -1.44249e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44529e+04 -8.97958e+04 7.50584e+05 2.91463e+02 -4.55163e+02 Constr. rmsd 2.86473e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21973999 vol min/aver 0.358! load imb.: force 11.5% pme mesh/force 1.091 Step Time 21974000 43948.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53410e+03 2.43675e+04 1.78384e+04 2.13020e+02 3.36729e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57781e+04 -2.30048e+03 -2.58989e+05 6.19204e+02 -1.44572e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55285e+04 -8.90432e+04 7.50611e+05 2.97220e+02 -2.58050e+01 Constr. rmsd 3.06877e-06 DD step 21974999 vol min/aver 0.338 load imb.: force 9.3% pme mesh/force 1.065 Step Time 21975000 43950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63064e+03 2.43964e+04 1.79923e+04 2.07122e+02 3.39165e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56067e+04 -2.46314e+03 -2.58796e+05 6.58727e+02 -1.44376e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60130e+04 -8.83629e+04 7.50738e+05 2.99814e+02 3.20178e+01 Constr. rmsd 3.08961e-06 DD step 21975999 vol min/aver 0.347 load imb.: force 10.0% pme mesh/force 1.075 Step Time 21976000 43952.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62749e+03 2.44326e+04 1.79786e+04 1.85919e+02 3.42192e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57524e+04 -2.52395e+03 -2.58315e+05 6.21865e+02 -1.43819e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53233e+04 -8.84953e+04 7.50863e+05 2.96122e+02 5.62777e+00 Constr. rmsd 3.01514e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21976999 vol min/aver 0.350! load imb.: force 11.0% pme mesh/force 1.052 Step Time 21977000 43954.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32552e+03 2.42587e+04 1.79582e+04 1.81700e+02 3.52052e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56965e+04 -2.74506e+03 -2.58581e+05 6.35390e+02 -1.44750e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57903e+04 -8.89595e+04 7.50724e+05 2.98622e+02 1.47207e+02 Constr. rmsd 3.12761e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21977999 vol min/aver 0.343! load imb.: force 12.9% pme mesh/force 1.065 Step Time 21978000 43956.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57019e+03 2.39914e+04 1.79278e+04 2.01352e+02 3.46874e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58128e+04 -2.32390e+03 -2.59051e+05 6.54431e+02 -1.44748e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55326e+04 -8.92157e+04 7.50701e+05 2.97242e+02 2.84704e+02 Constr. rmsd 3.08833e-06 DD step 21978999 vol min/aver 0.331 load imb.: force 14.3% pme mesh/force 1.076 Step Time 21979000 43958.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67570e+03 2.41359e+04 1.77633e+04 2.10790e+02 3.32447e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59126e+04 -2.46975e+03 -2.58492e+05 6.62926e+02 -1.44276e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55874e+04 -8.86882e+04 7.50679e+05 2.97536e+02 1.14577e+02 Constr. rmsd 3.09596e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21979999 vol min/aver 0.341! load imb.: force 10.9% pme mesh/force 1.070 Step Time 21980000 43960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43548e+03 2.38307e+04 1.77310e+04 1.79082e+02 3.50823e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61210e+04 -2.36869e+03 -2.59047e+05 6.10932e+02 -1.44999e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44279e+04 -9.05714e+04 7.50774e+05 2.91329e+02 1.73156e+02 Constr. rmsd 2.93964e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21980999 vol min/aver 0.331! load imb.: force 10.7% pme mesh/force 1.043 Step Time 21981000 43962.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56700e+03 2.41296e+04 1.80079e+04 1.56330e+02 3.44758e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57110e+04 -2.61088e+03 -2.58705e+05 5.99644e+02 -1.44696e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47740e+04 -8.99223e+04 7.50929e+05 2.93182e+02 -5.59494e-01 Constr. rmsd 2.98162e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21981999 vol min/aver 0.331! load imb.: force 10.8% pme mesh/force 1.059 Step Time 21982000 43964.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38434e+03 2.41747e+04 1.80331e+04 2.07057e+02 3.43596e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59863e+04 -2.60334e+03 -2.58860e+05 6.55998e+02 -1.44586e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46575e+04 -8.99287e+04 7.50892e+05 2.92558e+02 2.11513e+02 Constr. rmsd 2.83018e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21982999 vol min/aver 0.327! load imb.: force 7.5% pme mesh/force 1.062 Step Time 21983000 43966.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49380e+03 2.39354e+04 1.78563e+04 1.91132e+02 3.43597e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61073e+04 -2.06513e+03 -2.59388e+05 6.36813e+02 -1.44796e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54090e+04 -8.93870e+04 7.50852e+05 2.96581e+02 2.70038e+02 Constr. rmsd 3.01732e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21983999 vol min/aver 0.344! load imb.: force 7.7% pme mesh/force 1.065 Step Time 21984000 43968.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50305e+03 2.41835e+04 1.77513e+04 1.97921e+02 3.39373e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57441e+04 -2.59293e+03 -2.58101e+05 6.54852e+02 -1.44265e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54504e+04 -8.88149e+04 7.50904e+05 2.96802e+02 -1.63484e+02 Constr. rmsd 3.04141e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21984999 vol min/aver 0.354! load imb.: force 9.2% pme mesh/force 1.066 Step Time 21985000 43970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43143e+03 2.44558e+04 1.76899e+04 1.69248e+02 3.36893e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56409e+04 -2.73015e+03 -2.58997e+05 6.87844e+02 -1.45283e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50081e+04 -9.02753e+04 7.50952e+05 2.94435e+02 -2.83227e+02 Constr. rmsd 3.07782e-06 DD step 21985999 vol min/aver 0.344 load imb.: force 11.6% pme mesh/force 1.070 Step Time 21986000 43972.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68147e+03 2.40334e+04 1.76288e+04 1.68101e+02 3.42185e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55999e+04 -2.49652e+03 -2.59597e+05 6.71048e+02 -1.45889e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48436e+04 -9.10453e+04 7.50977e+05 2.93554e+02 -1.68282e+02 Constr. rmsd 2.95613e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21986999 vol min/aver 0.352! load imb.: force 9.7% pme mesh/force 1.089 Step Time 21987000 43974.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49305e+03 2.45450e+04 1.79013e+04 1.96301e+02 3.49483e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57028e+04 -2.73135e+03 -2.58368e+05 6.86230e+02 -1.44079e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50742e+04 -8.90053e+04 7.50959e+05 2.94789e+02 -2.12365e+02 Constr. rmsd 2.88572e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21987999 vol min/aver 0.336! load imb.: force 9.1% pme mesh/force 1.090 Step Time 21988000 43976.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53445e+03 2.43015e+04 1.80151e+04 1.93475e+02 3.42268e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57694e+04 -2.16219e+03 -2.59335e+05 6.33089e+02 -1.44627e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43896e+04 -9.02376e+04 7.51019e+05 2.91124e+02 1.54819e+02 Constr. rmsd 2.94987e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21988999 vol min/aver 0.356! load imb.: force 11.7% pme mesh/force 1.086 Step Time 21989000 43978.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47090e+03 2.41389e+04 1.77985e+04 1.84533e+02 3.45789e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58936e+04 -2.12276e+03 -2.59395e+05 6.75864e+02 -1.44898e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53634e+04 -8.95345e+04 7.51053e+05 2.96337e+02 5.19612e+02 Constr. rmsd 3.06079e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21989999 vol min/aver 0.343! load imb.: force 10.3% pme mesh/force 1.074 Step Time 21990000 43980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66731e+03 2.46876e+04 1.79620e+04 1.83367e+02 3.43241e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58146e+04 -2.66092e+03 -2.58193e+05 6.77467e+02 -1.43429e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54713e+04 -8.79577e+04 7.51090e+05 2.96914e+02 2.30364e+02 Constr. rmsd 2.91594e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21990999 vol min/aver 0.350! load imb.: force 9.6% pme mesh/force 1.073 Step Time 21991000 43982.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54739e+03 2.48087e+04 1.77822e+04 1.88064e+02 3.27528e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59175e+04 -3.01852e+03 -2.57869e+05 6.26278e+02 -1.43743e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51803e+04 -8.85623e+04 7.51226e+05 2.95356e+02 -3.36270e+02 Constr. rmsd 3.04506e-06 DD step 21991999 vol min/aver 0.339 load imb.: force 11.8% pme mesh/force 1.063 Step Time 21992000 43984.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40872e+03 2.42676e+04 1.79395e+04 1.74745e+02 3.39095e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59900e+04 -2.25164e+03 -2.59040e+05 6.13176e+02 -1.44507e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54918e+04 -8.90155e+04 7.51175e+05 2.97024e+02 -1.19785e+02 Constr. rmsd 2.95258e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21992999 vol min/aver 0.340! load imb.: force 12.3% pme mesh/force 1.042 Step Time 21993000 43986.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58692e+03 2.44637e+04 1.80289e+04 2.11885e+02 3.50440e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57106e+04 -2.63276e+03 -2.59015e+05 6.20671e+02 -1.44520e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51209e+04 -8.93993e+04 7.51413e+05 2.95039e+02 1.95437e+02 Constr. rmsd 3.02013e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21993999 vol min/aver 0.353! load imb.: force 10.6% pme mesh/force 1.099 Step Time 21994000 43988.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54136e+03 2.44285e+04 1.79012e+04 2.30557e+02 3.45421e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54965e+04 -2.45518e+03 -2.58824e+05 6.25719e+02 -1.44601e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50810e+04 -8.95199e+04 7.51354e+05 2.94825e+02 2.04319e+02 Constr. rmsd 3.03606e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21994999 vol min/aver 0.353! load imb.: force 11.7% pme mesh/force 1.075 Step Time 21995000 43990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43652e+03 2.47481e+04 1.78209e+04 1.78785e+02 3.38703e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55838e+04 -3.28682e+03 -2.57806e+05 5.97365e+02 -1.44340e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50478e+04 -8.92925e+04 7.51406e+05 2.94648e+02 -3.77239e+02 Constr. rmsd 2.96364e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21995999 vol min/aver 0.328! load imb.: force 9.9% pme mesh/force 1.051 Step Time 21996000 43992.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45930e+03 2.43891e+04 1.77022e+04 1.97832e+02 3.42755e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59347e+04 -2.94681e+03 -2.58334e+05 6.69400e+02 -1.44501e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54982e+04 -8.90024e+04 7.51435e+05 2.97058e+02 2.48451e+02 Constr. rmsd 3.12752e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21996999 vol min/aver 0.330! load imb.: force 12.4% pme mesh/force 1.074 Step Time 21997000 43994.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.77447e+03 2.45331e+04 1.76776e+04 2.10342e+02 3.40912e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56924e+04 -1.69888e+03 -2.59512e+05 6.03013e+02 -1.44311e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50339e+04 -8.92774e+04 7.51562e+05 2.94573e+02 8.55065e+01 Constr. rmsd 2.86259e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21997999 vol min/aver 0.335! load imb.: force 11.9% pme mesh/force 1.041 Step Time 21998000 43996.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63718e+03 2.40893e+04 1.79787e+04 1.85322e+02 3.56588e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56743e+04 -2.77259e+03 -2.58246e+05 6.25188e+02 -1.44262e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58447e+04 -8.84177e+04 7.51513e+05 2.98913e+02 4.78446e+02 Constr. rmsd 2.95257e-06 DD step 21998999 vol min/aver 0.340 load imb.: force 6.9% pme mesh/force 1.096 Step Time 21999000 43998.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54667e+03 2.46252e+04 1.78104e+04 1.87650e+02 3.44921e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60609e+04 -2.74445e+03 -2.59059e+05 6.30171e+02 -1.44493e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51855e+04 -8.93077e+04 7.51627e+05 2.95384e+02 -3.37880e+02 Constr. rmsd 2.96220e-06 DD step 21999999 vol min/aver 0.368 load imb.: force 10.5% pme mesh/force 1.055 Step Time 22000000 44000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57672e+03 2.45031e+04 1.76988e+04 1.53411e+02 3.48735e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57520e+04 -3.23370e+03 -2.58033e+05 6.79253e+02 -1.44416e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50206e+04 -8.93957e+04 7.51652e+05 2.94502e+02 -2.11659e+02 Constr. rmsd 3.07690e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22000999 vol min/aver 0.333! load imb.: force 8.8% pme mesh/force 1.054 Step Time 22001000 44002.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59327e+03 2.43080e+04 1.76113e+04 1.82796e+02 3.41211e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59957e+04 -2.50068e+03 -2.59427e+05 6.28514e+02 -1.45196e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54128e+04 -8.97836e+04 7.51696e+05 2.96601e+02 -4.23629e+01 Constr. rmsd 3.02220e-06 DD step 22001999 vol min/aver 0.351 load imb.: force 10.6% pme mesh/force 1.072 Step Time 22002000 44004.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57424e+03 2.41383e+04 1.77484e+04 2.24397e+02 3.39426e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60820e+04 -2.72504e+03 -2.58746e+05 6.20342e+02 -1.44689e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54134e+04 -8.92759e+04 7.51677e+05 2.96605e+02 -5.51918e+02 Constr. rmsd 2.95031e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22002999 vol min/aver 0.361! load imb.: force 9.6% pme mesh/force 1.064 Step Time 22003000 44006.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55683e+03 2.42403e+04 1.77864e+04 1.54937e+02 3.43045e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61573e+04 -1.93417e+03 -2.59525e+05 6.67799e+02 -1.44465e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55945e+04 -8.88703e+04 7.51828e+05 2.97574e+02 -2.46861e+02 Constr. rmsd 3.01439e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22003999 vol min/aver 0.351! load imb.: force 9.5% pme mesh/force 1.054 Step Time 22004000 44008.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38464e+03 2.40568e+04 1.77864e+04 2.33881e+02 3.53004e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61115e+04 -1.87613e+03 -2.59656e+05 6.65205e+02 -1.44764e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46575e+04 -9.01062e+04 7.51799e+05 2.92558e+02 2.26328e+02 Constr. rmsd 2.98939e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22004999 vol min/aver 0.351! load imb.: force 11.0% pme mesh/force 1.064 Step Time 22005000 44010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27918e+03 2.40064e+04 1.78137e+04 1.78669e+02 3.34166e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59303e+04 -2.58370e+03 -2.59322e+05 5.97090e+02 -1.45759e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44566e+04 -9.13023e+04 7.51802e+05 2.91483e+02 1.50861e+01 Constr. rmsd 2.86673e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22005999 vol min/aver 0.333! load imb.: force 9.6% pme mesh/force 1.091 Step Time 22006000 44012.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37474e+03 2.41173e+04 1.76961e+04 1.48592e+02 3.44554e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59231e+04 -2.41421e+03 -2.59290e+05 6.25033e+02 -1.45374e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48464e+04 -9.05277e+04 7.51893e+05 2.93569e+02 3.12405e+02 Constr. rmsd 2.99891e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22006999 vol min/aver 0.314! load imb.: force 11.2% pme mesh/force 1.063 Step Time 22007000 44014.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47614e+03 2.42812e+04 1.76903e+04 2.27699e+02 3.53447e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58294e+04 -2.87685e+03 -2.58034e+05 6.51297e+02 -1.44220e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52822e+04 -8.89382e+04 7.51925e+05 2.95902e+02 6.37041e+01 Constr. rmsd 3.12376e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22007999 vol min/aver 0.317! load imb.: force 11.7% pme mesh/force 1.101 Step Time 22008000 44016.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50769e+03 2.38742e+04 1.77615e+04 1.56449e+02 3.48403e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58278e+04 -2.39173e+03 -2.59877e+05 6.40829e+02 -1.46016e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47118e+04 -9.13047e+04 7.51812e+05 2.92849e+02 -3.65716e+02 Constr. rmsd 2.96070e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22008999 vol min/aver 0.316! load imb.: force 13.2% pme mesh/force 1.062 Step Time 22009000 44018.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43916e+03 2.45686e+04 1.78323e+04 1.82700e+02 3.38993e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59516e+04 -2.10315e+03 -2.59407e+05 5.85011e+02 -1.44561e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41231e+04 -9.04378e+04 7.51839e+05 2.89698e+02 -5.12543e+02 Constr. rmsd 2.85119e-06 DD step 22009999 vol min/aver 0.324 load imb.: force 10.2% pme mesh/force 1.060 Step Time 22010000 44020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32166e+03 2.41113e+04 1.77311e+04 1.93467e+02 3.47343e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56655e+04 -2.67482e+03 -2.58906e+05 6.46909e+02 -1.45437e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50306e+04 -9.04068e+04 7.51983e+05 2.94556e+02 6.38631e+01 Constr. rmsd 3.08766e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22010999 vol min/aver 0.336! load imb.: force 8.6% pme mesh/force 1.086 Step Time 22011000 44022.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44058e+03 2.39465e+04 1.78435e+04 1.50218e+02 3.43414e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57041e+04 -1.61156e+03 -2.60010e+05 6.29815e+02 -1.45472e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51988e+04 -9.02736e+04 7.52058e+05 2.95456e+02 2.50825e+02 Constr. rmsd 2.94547e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22011999 vol min/aver 0.338! load imb.: force 11.2% pme mesh/force 1.085 Step Time 22012000 44024.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56306e+03 2.49585e+04 1.77121e+04 1.71750e+02 3.45227e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57321e+04 -1.94711e+03 -2.59117e+05 6.97707e+02 -1.43776e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49259e+04 -8.88504e+04 7.52031e+05 2.93995e+02 2.06644e+02 Constr. rmsd 3.00348e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22012999 vol min/aver 0.331! load imb.: force 12.4% pme mesh/force 1.068 Step Time 22013000 44026.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64020e+03 2.41176e+04 1.77082e+04 1.90635e+02 3.43598e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58390e+04 -1.76216e+03 -2.59367e+05 6.69322e+02 -1.44528e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50296e+04 -8.94984e+04 7.51923e+05 2.94550e+02 2.75576e+02 Constr. rmsd 2.95738e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22013999 vol min/aver 0.324! load imb.: force 9.8% pme mesh/force 1.101 Step Time 22014000 44028.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47396e+03 2.44624e+04 1.77110e+04 1.90263e+02 3.44638e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59843e+04 -2.90695e+03 -2.58463e+05 6.86296e+02 -1.44416e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43425e+04 -9.00732e+04 7.51991e+05 2.90872e+02 -1.65007e+02 Constr. rmsd 2.88515e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22014999 vol min/aver 0.317! load imb.: force 9.9% pme mesh/force 1.085 Step Time 22015000 44030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52334e+03 2.44271e+04 1.76325e+04 1.91365e+02 3.43419e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56392e+04 -2.28596e+03 -2.58553e+05 6.67242e+02 -1.44324e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49400e+04 -8.93839e+04 7.52057e+05 2.94071e+02 2.04387e+02 Constr. rmsd 3.25055e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22015999 vol min/aver 0.334! load imb.: force 9.1% pme mesh/force 1.086 Step Time 22016000 44032.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60014e+03 2.45686e+04 1.78803e+04 2.03240e+02 3.49895e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59523e+04 -1.95987e+03 -2.58481e+05 6.79558e+02 -1.43058e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56712e+04 -8.73868e+04 7.52166e+05 2.97984e+02 6.97888e+02 Constr. rmsd 3.04770e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22016999 vol min/aver 0.338! load imb.: force 14.0% pme mesh/force 1.088 Step Time 22017000 44034.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53514e+03 2.45972e+04 1.77953e+04 1.71202e+02 3.46690e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57906e+04 -2.54399e+03 -2.58504e+05 6.24396e+02 -1.44067e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55258e+04 -8.85415e+04 7.52198e+05 2.97206e+02 4.26673e+01 Constr. rmsd 3.04941e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22017999 vol min/aver 0.326! load imb.: force 12.1% pme mesh/force 1.108 Step Time 22018000 44036.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51350e+03 2.43214e+04 1.78617e+04 1.79466e+02 3.45018e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54881e+04 -2.20571e+03 -2.58621e+05 6.47358e+02 -1.44366e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56018e+04 -8.87637e+04 7.52179e+05 2.97613e+02 2.65955e+02 Constr. rmsd 3.02516e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22018999 vol min/aver 0.317! load imb.: force 10.2% pme mesh/force 1.126 Step Time 22019000 44038.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41572e+03 2.44184e+04 1.78272e+04 1.77294e+02 3.44516e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56767e+04 -2.23534e+03 -2.58814e+05 6.73575e+02 -1.44415e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46349e+04 -8.97804e+04 7.52219e+05 2.92437e+02 -4.57296e+01 Constr. rmsd 2.96982e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22019999 vol min/aver 0.322! load imb.: force 11.5% pme mesh/force 1.112 Step Time 22020000 44040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45015e+03 2.41320e+04 1.79684e+04 1.98214e+02 3.45589e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56722e+04 -1.95603e+03 -2.59027e+05 6.32033e+02 -1.44474e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55360e+04 -8.89383e+04 7.52140e+05 2.97260e+02 7.30570e+01 Constr. rmsd 3.09117e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22020999 vol min/aver 0.341! load imb.: force 11.3% pme mesh/force 1.116 Step Time 22021000 44042.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35929e+03 2.40776e+04 1.77543e+04 1.94309e+02 3.47308e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56835e+04 -2.24759e+03 -2.58865e+05 6.02317e+02 -1.44968e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46647e+04 -9.03036e+04 7.52050e+05 2.92597e+02 6.25576e+01 Constr. rmsd 2.95866e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22021999 vol min/aver 0.345! load imb.: force 11.4% pme mesh/force 1.124 Step Time 22022000 44044.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46178e+03 2.40424e+04 1.79519e+04 1.71035e+02 3.37300e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57265e+04 -1.86673e+03 -2.58890e+05 6.23869e+02 -1.44407e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49630e+04 -8.94436e+04 7.52146e+05 2.94194e+02 -2.54785e+02 Constr. rmsd 3.06466e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22022999 vol min/aver 0.335! load imb.: force 12.0% pme mesh/force 1.068 Step Time 22023000 44046.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42968e+03 2.41312e+04 1.79724e+04 1.76149e+02 3.44404e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59578e+04 -2.71460e+03 -2.58334e+05 6.42824e+02 -1.44294e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50752e+04 -8.92192e+04 7.52109e+05 2.94794e+02 -1.41464e+02 Constr. rmsd 2.90923e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22023999 vol min/aver 0.342! load imb.: force 9.2% pme mesh/force 1.122 Step Time 22024000 44048.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46650e+03 2.39768e+04 1.77827e+04 1.99550e+02 3.40412e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58543e+04 -2.06017e+03 -2.59125e+05 6.58940e+02 -1.44842e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56363e+04 -8.92056e+04 7.52306e+05 2.97797e+02 -2.07620e+02 Constr. rmsd 2.99035e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22024999 vol min/aver 0.318! load imb.: force 13.5% pme mesh/force 1.067 Step Time 22025000 44050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49664e+03 2.45800e+04 1.79141e+04 2.02126e+02 3.38397e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58311e+04 -2.92811e+03 -2.57700e+05 6.58631e+02 -1.43561e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55348e+04 -8.80264e+04 7.52513e+05 2.97254e+02 -3.51960e+02 Constr. rmsd 2.96728e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22025999 vol min/aver 0.338! load imb.: force 9.7% pme mesh/force 1.137 Step Time 22026000 44052.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43068e+03 2.46792e+04 1.78942e+04 1.73889e+02 3.33802e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57394e+04 -2.81135e+03 -2.57742e+05 6.36814e+02 -1.43661e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51641e+04 -8.84972e+04 7.52583e+05 2.95270e+02 -5.15325e+02 Constr. rmsd 2.96729e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22026999 vol min/aver 0.312! load imb.: force 13.7% pme mesh/force 1.094 Step Time 22027000 44054.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50078e+03 2.42777e+04 1.79108e+04 1.65911e+02 3.40335e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58324e+04 -2.48287e+03 -2.58476e+05 6.61295e+02 -1.44207e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48018e+04 -8.94047e+04 7.52528e+05 2.93331e+02 -3.40250e+02 Constr. rmsd 2.90017e-06 DD step 22027999 vol min/aver 0.303 load imb.: force 10.5% pme mesh/force 1.091 Step Time 22028000 44056.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56322e+03 2.41934e+04 1.78829e+04 1.69495e+02 3.47618e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58380e+04 -2.85097e+03 -2.58356e+05 6.24337e+02 -1.44459e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52651e+04 -8.91939e+04 7.52531e+05 2.95811e+02 1.22115e+02 Constr. rmsd 3.18371e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22028999 vol min/aver 0.307! load imb.: force 10.1% pme mesh/force 1.070 Step Time 22029000 44058.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43949e+03 2.43931e+04 1.79071e+04 1.66192e+02 3.48775e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59501e+04 -1.78286e+03 -2.59544e+05 6.12760e+02 -1.44370e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56857e+04 -8.86842e+04 7.52706e+05 2.98062e+02 5.87822e+02 Constr. rmsd 3.06511e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22029999 vol min/aver 0.305! load imb.: force 12.4% pme mesh/force 1.107 Step Time 22030000 44060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51185e+03 2.43815e+04 1.78526e+04 1.57434e+02 3.41780e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56643e+04 -2.40966e+03 -2.58488e+05 6.11055e+02 -1.44301e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51452e+04 -8.91558e+04 7.52652e+05 2.95169e+02 1.55458e+02 Constr. rmsd 2.97350e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22030999 vol min/aver 0.298! load imb.: force 9.7% pme mesh/force 1.122 Step Time 22031000 44062.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34951e+03 2.43487e+04 1.79229e+04 1.82803e+02 3.45421e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59570e+04 -2.16158e+03 -2.58661e+05 6.53116e+02 -1.43955e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56245e+04 -8.83303e+04 7.52794e+05 2.97734e+02 2.00685e+02 Constr. rmsd 2.98963e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22031999 vol min/aver 0.296! load imb.: force 9.3% pme mesh/force 1.135 Step Time 22032000 44064.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43868e+03 2.48477e+04 1.77816e+04 1.61942e+02 3.35655e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58788e+04 -2.80295e+03 -2.57878e+05 6.20252e+02 -1.43596e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56063e+04 -8.79894e+04 7.52858e+05 2.97637e+02 -2.89745e+02 Constr. rmsd 3.02921e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22032999 vol min/aver 0.327! load imb.: force 11.6% pme mesh/force 1.076 Step Time 22033000 44066.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65847e+03 2.44092e+04 1.77815e+04 1.53583e+02 3.43265e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58279e+04 -2.24591e+03 -2.58512e+05 6.63175e+02 -1.43832e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58975e+04 -8.79340e+04 7.52813e+05 2.99196e+02 -3.97474e+02 Constr. rmsd 3.06116e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22033999 vol min/aver 0.334! load imb.: force 10.1% pme mesh/force 1.090 Step Time 22034000 44068.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53943e+03 2.44608e+04 1.78556e+04 1.95808e+02 3.35465e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57929e+04 -1.36574e+03 -2.59575e+05 6.58116e+02 -1.44084e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51482e+04 -8.89357e+04 7.52851e+05 2.95185e+02 3.34887e+02 Constr. rmsd 2.89071e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22034999 vol min/aver 0.330! load imb.: force 11.4% pme mesh/force 1.100 Step Time 22035000 44070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57955e+03 2.44314e+04 1.78813e+04 1.66959e+02 3.47270e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60655e+04 -2.51829e+03 -2.58467e+05 6.39767e+02 -1.43749e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62848e+04 -8.74639e+04 7.52922e+05 3.01268e+02 2.72857e+01 Constr. rmsd 3.18595e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22035999 vol min/aver 0.310! load imb.: force 11.5% pme mesh/force 1.118 Step Time 22036000 44072.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56854e+03 2.43283e+04 1.78404e+04 1.66194e+02 3.27771e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61046e+04 -1.99972e+03 -2.59633e+05 6.38292e+02 -1.44709e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55437e+04 -8.91654e+04 7.53000e+05 2.97302e+02 -1.75584e+02 Constr. rmsd 3.05103e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22036999 vol min/aver 0.317! load imb.: force 13.6% pme mesh/force 1.101 Step Time 22037000 44074.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57585e+03 2.44018e+04 1.78995e+04 1.72380e+02 3.46003e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61381e+04 -2.55547e+03 -2.58853e+05 6.29857e+02 -1.44131e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50469e+04 -8.90844e+04 7.53106e+05 2.94643e+02 4.00489e+02 Constr. rmsd 2.92402e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22037999 vol min/aver 0.326! load imb.: force 10.1% pme mesh/force 1.105 Step Time 22038000 44076.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63174e+03 2.41497e+04 1.79278e+04 2.10943e+02 3.49506e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59790e+04 -2.36436e+03 -2.58975e+05 6.35737e+02 -1.44309e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47178e+04 -8.95916e+04 7.53034e+05 2.92881e+02 -2.68286e+02 Constr. rmsd 3.02871e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22038999 vol min/aver 0.337! load imb.: force 9.9% pme mesh/force 1.134 Step Time 22039000 44078.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36129e+03 2.42312e+04 1.78799e+04 1.66744e+02 3.40068e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61459e+04 -2.32406e+03 -2.58848e+05 6.11460e+02 -1.44375e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56361e+04 -8.87392e+04 7.53041e+05 2.97796e+02 -6.92252e+01 Constr. rmsd 3.03160e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22039999 vol min/aver 0.323! load imb.: force 9.2% pme mesh/force 1.134 Step Time 22040000 44080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62275e+03 2.42170e+04 1.77920e+04 1.85992e+02 3.40441e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61378e+04 -2.19784e+03 -2.58895e+05 6.64671e+02 -1.44068e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45421e+04 -8.95258e+04 7.53169e+05 2.91941e+02 -5.68949e+01 Constr. rmsd 2.98715e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22040999 vol min/aver 0.335! load imb.: force 14.5% pme mesh/force 1.066 Step Time 22041000 44082.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43622e+03 2.39479e+04 1.79387e+04 1.75396e+02 3.42637e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62753e+04 -2.98540e+03 -2.58471e+05 6.28890e+02 -1.44628e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49678e+04 -8.96602e+04 7.53111e+05 2.94219e+02 -4.01161e+02 Constr. rmsd 2.95066e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22041999 vol min/aver 0.330! load imb.: force 12.7% pme mesh/force 1.085 Step Time 22042000 44084.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58739e+03 2.39867e+04 1.78212e+04 1.90432e+02 3.40996e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62676e+04 -1.92815e+03 -2.60027e+05 6.53452e+02 -1.45039e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55725e+04 -8.94661e+04 7.53323e+05 2.97456e+02 9.89623e+01 Constr. rmsd 2.99102e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22042999 vol min/aver 0.343! load imb.: force 11.4% pme mesh/force 1.101 Step Time 22043000 44086.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41609e+03 2.41885e+04 1.79753e+04 2.03815e+02 3.48936e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62299e+04 -2.16892e+03 -2.59508e+05 6.17913e+02 -1.44556e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47596e+04 -8.97966e+04 7.53263e+05 2.93105e+02 -1.82362e+02 Constr. rmsd 3.07090e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22043999 vol min/aver 0.332! load imb.: force 11.0% pme mesh/force 1.112 Step Time 22044000 44088.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61036e+03 2.41496e+04 1.79216e+04 1.80622e+02 3.43021e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60369e+04 -1.88414e+03 -2.59276e+05 7.04701e+02 -1.44126e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56278e+04 -8.84984e+04 7.53322e+05 2.97752e+02 2.60104e+02 Constr. rmsd 3.11059e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22044999 vol min/aver 0.338! load imb.: force 9.1% pme mesh/force 1.120 Step Time 22045000 44090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64820e+03 2.45436e+04 1.79190e+04 1.94892e+02 3.62822e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60087e+04 -3.07491e+03 -2.57898e+05 6.26159e+02 -1.43404e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53892e+04 -8.80149e+04 7.53338e+05 2.96475e+02 -9.47650e+01 Constr. rmsd 3.08238e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22045999 vol min/aver 0.347! load imb.: force 10.2% pme mesh/force 1.128 Step Time 22046000 44092.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65375e+03 2.42456e+04 1.77458e+04 1.91496e+02 3.35206e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58426e+04 -2.69437e+03 -2.57667e+05 6.68258e+02 -1.43661e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50260e+04 -8.86355e+04 7.53315e+05 2.94531e+02 -3.13383e+02 Constr. rmsd 3.02328e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22046999 vol min/aver 0.330! load imb.: force 10.3% pme mesh/force 1.118 Step Time 22047000 44094.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53024e+03 2.39818e+04 1.79185e+04 1.95590e+02 3.38822e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57512e+04 -2.85962e+03 -2.58178e+05 6.81149e+02 -1.44591e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49657e+04 -8.96256e+04 7.53245e+05 2.94208e+02 -6.28801e+02 Constr. rmsd 2.83316e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22047999 vol min/aver 0.320! load imb.: force 9.6% pme mesh/force 1.120 Step Time 22048000 44096.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41805e+03 2.40534e+04 1.78323e+04 1.71714e+02 3.46844e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61093e+04 -2.46413e+03 -2.58498e+05 6.64823e+02 -1.44244e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47680e+04 -8.94763e+04 7.53270e+05 2.93150e+02 2.05941e+02 Constr. rmsd 3.11351e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22048999 vol min/aver 0.329! load imb.: force 9.0% pme mesh/force 1.133 Step Time 22049000 44098.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45590e+03 2.42919e+04 1.80168e+04 1.70872e+02 3.43231e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58840e+04 -2.08349e+03 -2.59140e+05 6.19295e+02 -1.44352e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50003e+04 -8.93518e+04 7.53371e+05 2.94393e+02 -9.20800e+01 Constr. rmsd 2.90298e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22049999 vol min/aver 0.324! load imb.: force 9.3% pme mesh/force 1.128 Step Time 22050000 44100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41785e+03 2.47185e+04 1.80460e+04 2.06692e+02 3.43484e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57988e+04 -2.20526e+03 -2.58837e+05 5.97805e+02 -1.43822e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53100e+04 -8.85120e+04 7.53373e+05 2.96051e+02 8.48272e+01 Constr. rmsd 2.97667e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22050999 vol min/aver 0.326! load imb.: force 8.0% pme mesh/force 1.076 Step Time 22051000 44102.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44806e+03 2.41881e+04 1.80448e+04 1.54470e+02 3.42844e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58921e+04 -1.71443e+03 -2.59433e+05 6.84334e+02 -1.44307e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53270e+04 -8.89796e+04 7.53216e+05 2.96142e+02 -9.30540e+01 Constr. rmsd 3.09754e-06 DD step 22051999 vol min/aver 0.311 load imb.: force 9.9% pme mesh/force 1.108 Step Time 22052000 44104.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44799e+03 2.43340e+04 1.78594e+04 1.79759e+02 3.39170e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60086e+04 -2.20799e+03 -2.58741e+05 6.55755e+02 -1.44072e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55515e+04 -8.85206e+04 7.53316e+05 2.97343e+02 -1.98192e+01 Constr. rmsd 2.95036e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22052999 vol min/aver 0.315! load imb.: force 9.0% pme mesh/force 1.102 Step Time 22053000 44106.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59634e+03 2.43534e+04 1.78551e+04 1.75704e+02 3.42811e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60516e+04 -2.33774e+03 -2.58245e+05 6.17563e+02 -1.43505e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54613e+04 -8.80436e+04 7.53410e+05 2.96861e+02 -2.49482e+02 Constr. rmsd 3.03865e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22053999 vol min/aver 0.338! load imb.: force 11.4% pme mesh/force 1.110 Step Time 22054000 44108.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55754e+03 2.44930e+04 1.79102e+04 2.04713e+02 3.39883e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58425e+04 -2.57664e+03 -2.57667e+05 6.56215e+02 -1.43181e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55352e+04 -8.76455e+04 7.53478e+05 2.97256e+02 -7.32831e+01 Constr. rmsd 2.95043e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22054999 vol min/aver 0.331! load imb.: force 10.3% pme mesh/force 1.127 Step Time 22055000 44110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52928e+03 2.44385e+04 1.79964e+04 1.58697e+02 3.48156e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60770e+04 -2.61430e+03 -2.57923e+05 6.41018e+02 -1.43214e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60575e+04 -8.71569e+04 7.53600e+05 3.00052e+02 -2.36558e+02 Constr. rmsd 3.16218e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22055999 vol min/aver 0.321! load imb.: force 11.4% pme mesh/force 1.128 Step Time 22056000 44112.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45691e+03 2.43736e+04 1.77425e+04 2.02077e+02 3.45198e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58929e+04 -2.53781e+03 -2.58138e+05 6.25014e+02 -1.43930e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62346e+04 -8.76958e+04 7.53710e+05 3.01000e+02 -1.31176e+02 Constr. rmsd 2.96833e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22056999 vol min/aver 0.306! load imb.: force 22.1% pme mesh/force 0.996 Step Time 22057000 44114.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56903e+03 2.43297e+04 1.78965e+04 1.61254e+02 3.47481e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58207e+04 -2.61861e+03 -2.58107e+05 5.85147e+02 -1.43888e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55332e+04 -8.83552e+04 7.53885e+05 2.97246e+02 2.69874e+02 Constr. rmsd 2.94080e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22057999 vol min/aver 0.330! load imb.: force 8.9% pme mesh/force 1.148 Step Time 22058000 44116.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40668e+03 2.43210e+04 1.79319e+04 1.84062e+02 3.49748e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60542e+04 -1.89456e+03 -2.59181e+05 6.44748e+02 -1.44036e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52502e+04 -8.87856e+04 7.53874e+05 2.95731e+02 6.10602e+02 Constr. rmsd 3.04352e-06 DD step 22058999 vol min/aver 0.315 load imb.: force 8.0% pme mesh/force 1.106 Step Time 22059000 44118.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38668e+03 2.44951e+04 1.80168e+04 1.67188e+02 3.44571e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57030e+04 -1.68741e+03 -2.58065e+05 6.16220e+02 -1.42922e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59194e+04 -8.70025e+04 7.53825e+05 2.99313e+02 2.90518e+02 Constr. rmsd 3.11731e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22059999 vol min/aver 0.309! load imb.: force 11.0% pme mesh/force 1.118 Step Time 22060000 44120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56891e+03 2.48605e+04 1.78321e+04 1.52526e+02 3.46517e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55490e+04 -2.21870e+03 -2.58220e+05 6.24020e+02 -1.43386e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50769e+04 -8.83093e+04 7.54027e+05 2.94803e+02 2.20415e+02 Constr. rmsd 2.90675e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22060999 vol min/aver 0.288! load imb.: force 9.1% pme mesh/force 1.133 Step Time 22061000 44122.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64469e+03 2.44808e+04 1.80187e+04 2.12921e+02 3.55482e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57955e+04 -1.78066e+03 -2.59599e+05 6.37562e+02 -1.44035e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54413e+04 -8.85938e+04 7.53966e+05 2.96754e+02 4.27994e+02 Constr. rmsd 2.96552e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22061999 vol min/aver 0.310! load imb.: force 11.6% pme mesh/force 1.100 Step Time 22062000 44124.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51631e+03 2.42584e+04 1.79582e+04 2.23353e+02 3.43523e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56823e+04 -2.16497e+03 -2.58890e+05 6.12511e+02 -1.44368e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55091e+04 -8.88592e+04 7.53934e+05 2.97116e+02 -6.37867e+01 Constr. rmsd 3.03644e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22062999 vol min/aver 0.323! load imb.: force 12.3% pme mesh/force 1.078 Step Time 22063000 44126.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52485e+03 2.46667e+04 1.79006e+04 1.65936e+02 3.41344e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56390e+04 -1.77298e+03 -2.59128e+05 6.10398e+02 -1.43980e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57351e+04 -8.82453e+04 7.53955e+05 2.98326e+02 1.23114e+02 Constr. rmsd 2.96383e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22063999 vol min/aver 0.329! load imb.: force 9.1% pme mesh/force 1.148 Step Time 22064000 44128.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46529e+03 2.41776e+04 1.79054e+04 1.90864e+02 3.36211e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54481e+04 -2.07971e+03 -2.58848e+05 6.32658e+02 -1.44745e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44153e+04 -9.03299e+04 7.53946e+05 2.91262e+02 6.55486e+01 Constr. rmsd 2.98632e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22064999 vol min/aver 0.328! load imb.: force 9.9% pme mesh/force 1.111 Step Time 22065000 44130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46886e+03 2.46137e+04 1.79271e+04 1.98919e+02 3.38808e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57484e+04 -3.60506e+03 -2.57168e+05 6.23068e+02 -1.43805e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50283e+04 -8.87769e+04 7.54141e+05 2.94543e+02 -3.01618e+02 Constr. rmsd 3.03333e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22065999 vol min/aver 0.346! load imb.: force 9.9% pme mesh/force 1.104 Step Time 22066000 44132.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36071e+03 2.43141e+04 1.81015e+04 1.79442e+02 3.44848e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60494e+04 -2.80532e+03 -2.58489e+05 6.45898e+02 -1.44195e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51622e+04 -8.90329e+04 7.54125e+05 2.95260e+02 4.32616e+01 Constr. rmsd 2.99244e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22066999 vol min/aver 0.340! load imb.: force 9.3% pme mesh/force 1.124 Step Time 22067000 44134.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60848e+03 2.43950e+04 1.80277e+04 1.75499e+02 3.43004e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56714e+04 -2.49559e+03 -2.58611e+05 6.44676e+02 -1.44154e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50624e+04 -8.90916e+04 7.54107e+05 2.94726e+02 -4.09420e+02 Constr. rmsd 3.14807e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22067999 vol min/aver 0.349! load imb.: force 9.7% pme mesh/force 1.119 Step Time 22068000 44136.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53094e+03 2.46335e+04 1.78972e+04 1.96400e+02 3.37952e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57829e+04 -1.89584e+03 -2.59075e+05 6.04830e+02 -1.43946e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50475e+04 -8.88986e+04 7.54158e+05 2.94646e+02 7.13786e+01 Constr. rmsd 2.91470e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22068999 vol min/aver 0.345! load imb.: force 7.9% pme mesh/force 1.108 Step Time 22069000 44138.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30611e+03 2.42838e+04 1.79099e+04 2.08699e+02 3.41943e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62777e+04 -2.90313e+03 -2.59006e+05 6.49118e+02 -1.44854e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59949e+04 -8.88590e+04 7.54182e+05 2.99717e+02 -2.97827e+02 Constr. rmsd 3.08421e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22069999 vol min/aver 0.328! load imb.: force 10.6% pme mesh/force 1.129 Step Time 22070000 44140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45169e+03 2.42305e+04 1.77855e+04 1.64592e+02 3.42281e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60160e+04 -1.82727e+03 -2.59585e+05 6.14421e+02 -1.44727e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53159e+04 -8.94106e+04 7.54259e+05 2.96082e+02 7.84194e+02 Constr. rmsd 3.01823e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22070999 vol min/aver 0.328! load imb.: force 10.6% pme mesh/force 1.110 Step Time 22071000 44142.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39345e+03 2.41617e+04 1.80735e+04 1.84343e+02 3.50749e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62122e+04 -2.59900e+03 -2.58676e+05 6.28076e+02 -1.44114e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46397e+04 -8.94745e+04 7.54332e+05 2.92463e+02 -6.93532e+01 Constr. rmsd 2.91792e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22071999 vol min/aver 0.338! load imb.: force 8.8% pme mesh/force 1.098 Step Time 22072000 44144.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41438e+03 2.40601e+04 1.80746e+04 1.46914e+02 3.34851e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60693e+04 -2.38262e+03 -2.59256e+05 6.07991e+02 -1.44917e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47279e+04 -9.01889e+04 7.54232e+05 2.92935e+02 -3.47527e+02 Constr. rmsd 2.89957e-06 DD step 22072999 vol min/aver 0.342 load imb.: force 9.8% pme mesh/force 1.118 Step Time 22073000 44146.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57213e+03 2.41234e+04 1.80173e+04 1.70517e+02 3.31489e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60148e+04 -2.68505e+03 -2.58901e+05 6.23134e+02 -1.44750e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51010e+04 -8.96492e+04 7.54311e+05 2.94932e+02 -3.61400e+02 Constr. rmsd 3.13746e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22073999 vol min/aver 0.343! load imb.: force 10.3% pme mesh/force 1.063 Step Time 22074000 44148.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48785e+03 2.40075e+04 1.77785e+04 1.29685e+02 3.41546e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59350e+04 -1.50223e+03 -2.60310e+05 5.92548e+02 -1.45465e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47797e+04 -9.06857e+04 7.54417e+05 2.93213e+02 1.71751e+01 Constr. rmsd 2.79008e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22074999 vol min/aver 0.335! load imb.: force 12.9% pme mesh/force 1.052 Step Time 22075000 44150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41950e+03 2.44139e+04 1.79794e+04 1.65755e+02 3.54176e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57695e+04 -2.25128e+03 -2.58787e+05 6.33703e+02 -1.44114e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55516e+04 -8.85628e+04 7.54376e+05 2.97344e+02 9.81879e+01 Constr. rmsd 2.86257e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 22075999 vol min/aver 0.344! load imb.: force 9.8% pme mesh/force 1.112 Step Time 22076000 44152.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41263e+03 2.39305e+04 1.79774e+04 1.85232e+02 3.39919e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57375e+04 -2.51582e+03 -2.58480e+05 6.16076e+02 -1.44737e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53724e+04 -8.93644e+04 7.54423e+05 2.96385e+02 2.46627e+02 Constr. rmsd 3.09242e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22076999 vol min/aver 0.356! load imb.: force 11.5% pme mesh/force 1.100 Step Time 22077000 44154.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26199e+03 2.39316e+04 1.78713e+04 2.14268e+02 3.50925e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59300e+04 -2.48611e+03 -2.58562e+05 5.99945e+02 -1.44730e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54480e+04 -8.92821e+04 7.54318e+05 2.96789e+02 -2.03768e+02 Constr. rmsd 3.07353e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22077999 vol min/aver 0.359! load imb.: force 11.1% pme mesh/force 1.093 Step Time 22078000 44156.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43925e+03 2.43645e+04 1.78944e+04 1.66157e+02 3.42495e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58952e+04 -2.19469e+03 -2.58682e+05 6.32060e+02 -1.44060e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57319e+04 -8.83284e+04 7.54482e+05 2.98309e+02 -2.04617e+02 Constr. rmsd 3.02961e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22078999 vol min/aver 0.362! load imb.: force 11.3% pme mesh/force 1.100 Step Time 22079000 44158.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54395e+03 2.48305e+04 1.79983e+04 1.95328e+02 3.44064e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54986e+04 -2.59990e+03 -2.58182e+05 6.35697e+02 -1.43639e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50149e+04 -8.86240e+04 7.54614e+05 2.94471e+02 -2.12260e+02 Constr. rmsd 2.89221e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22079999 vol min/aver 0.339! load imb.: force 8.7% pme mesh/force 1.086 Step Time 22080000 44160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70170e+03 2.44712e+04 1.78993e+04 1.62148e+02 3.40883e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56912e+04 -2.34889e+03 -2.58275e+05 5.86972e+02 -1.43702e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55743e+04 -8.81280e+04 7.54645e+05 2.97466e+02 -1.53240e+02 Constr. rmsd 2.99672e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22080999 vol min/aver 0.347! load imb.: force 11.1% pme mesh/force 1.078 Step Time 22081000 44162.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27465e+03 2.45521e+04 1.79560e+04 1.78487e+02 3.37969e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58198e+04 -2.16033e+03 -2.58293e+05 6.37859e+02 -1.43655e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55264e+04 -8.81282e+04 7.54504e+05 2.97209e+02 -1.68603e+02 Constr. rmsd 2.99395e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22081999 vol min/aver 0.365! load imb.: force 12.2% pme mesh/force 1.133 Step Time 22082000 44164.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53532e+03 2.40341e+04 1.81135e+04 1.95907e+02 3.43552e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56208e+04 -2.29020e+03 -2.57687e+05 6.31800e+02 -1.43410e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56396e+04 -8.77707e+04 7.54583e+05 2.97815e+02 -2.51656e+02 Constr. rmsd 2.91330e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22082999 vol min/aver 0.351! load imb.: force 9.5% pme mesh/force 1.083 Step Time 22083000 44166.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43784e+03 2.42673e+04 1.80080e+04 1.59419e+02 3.29664e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55347e+04 -2.64054e+03 -2.57291e+05 6.35779e+02 -1.43592e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51455e+04 -8.84467e+04 7.54513e+05 2.95170e+02 -5.81301e+02 Constr. rmsd 3.07310e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22083999 vol min/aver 0.325! load imb.: force 13.0% pme mesh/force 1.073 Step Time 22084000 44168.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39389e+03 2.42764e+04 1.78680e+04 1.55154e+02 3.37301e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58070e+04 -2.49569e+03 -2.58840e+05 6.23881e+02 -1.44838e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47610e+04 -9.00769e+04 7.54649e+05 2.93113e+02 -5.95082e+01 Constr. rmsd 2.99139e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22084999 vol min/aver 0.355! load imb.: force 8.9% pme mesh/force 1.127 Step Time 22085000 44170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52159e+03 2.41518e+04 1.78796e+04 1.98386e+02 3.49155e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58334e+04 -1.94433e+03 -2.59385e+05 6.20219e+02 -1.44633e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48925e+04 -8.97407e+04 7.54703e+05 2.93816e+02 4.25410e+02 Constr. rmsd 3.14205e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22085999 vol min/aver 0.352! load imb.: force 10.3% pme mesh/force 1.107 Step Time 22086000 44172.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57612e+03 2.40951e+04 1.78812e+04 2.03737e+02 3.29601e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57762e+04 -2.32581e+03 -2.58834e+05 6.63655e+02 -1.44668e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55446e+04 -8.91234e+04 7.54749e+05 2.97306e+02 -3.33391e+02 Constr. rmsd 3.01533e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22086999 vol min/aver 0.354! load imb.: force 11.9% pme mesh/force 1.072 Step Time 22087000 44174.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50316e+03 2.42058e+04 1.82398e+04 2.06886e+02 3.48817e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58459e+04 -3.25956e+03 -2.57388e+05 6.16056e+02 -1.43541e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49184e+04 -8.86229e+04 7.54923e+05 2.93955e+02 6.18362e+01 Constr. rmsd 2.93435e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22087999 vol min/aver 0.339! load imb.: force 12.0% pme mesh/force 1.102 Step Time 22088000 44176.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57001e+03 2.39459e+04 1.79153e+04 1.88791e+02 3.47349e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57044e+04 -2.28375e+03 -2.58691e+05 6.20318e+02 -1.44557e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52234e+04 -8.93333e+04 7.54842e+05 2.95587e+02 -2.67268e+02 Constr. rmsd 2.97310e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22088999 vol min/aver 0.342! load imb.: force 13.5% pme mesh/force 1.114 Step Time 22089000 44178.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67010e+03 2.43188e+04 1.81485e+04 1.91032e+02 3.41185e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56448e+04 -3.31246e+03 -2.57567e+05 6.69413e+02 -1.43825e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53370e+04 -8.84878e+04 7.55094e+05 2.96195e+02 -6.14851e+02 Constr. rmsd 3.03238e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22089999 vol min/aver 0.365! load imb.: force 8.6% pme mesh/force 1.063 Step Time 22090000 44180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49374e+03 2.43714e+04 1.79432e+04 2.00118e+02 3.37134e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56906e+04 -1.78257e+03 -2.58637e+05 6.13043e+02 -1.43736e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53688e+04 -8.83671e+04 7.55059e+05 2.96366e+02 -1.82148e+02 Constr. rmsd 2.98652e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22090999 vol min/aver 0.334! load imb.: force 9.8% pme mesh/force 1.059 Step Time 22091000 44182.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61788e+03 2.47402e+04 1.78785e+04 1.94401e+02 3.43902e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58407e+04 -1.87466e+03 -2.59376e+05 6.06334e+02 -1.43934e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59331e+04 -8.80011e+04 7.54878e+05 2.99386e+02 -1.59971e+02 Constr. rmsd 2.96193e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22091999 vol min/aver 0.343! load imb.: force 13.4% pme mesh/force 1.107 Step Time 22092000 44184.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42501e+03 2.40624e+04 1.79943e+04 1.79933e+02 3.37679e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57589e+04 -2.13586e+03 -2.59568e+05 6.42162e+02 -1.45264e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54382e+04 -8.98261e+04 7.54930e+05 2.96737e+02 -1.66901e+02 Constr. rmsd 2.94394e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22092999 vol min/aver 0.366! load imb.: force 13.3% pme mesh/force 1.123 Step Time 22093000 44186.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52231e+03 2.40735e+04 1.81065e+04 1.98312e+02 3.51225e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55237e+04 -1.86085e+03 -2.59097e+05 6.58475e+02 -1.44362e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50154e+04 -8.93470e+04 7.55125e+05 2.94474e+02 1.64668e+02 Constr. rmsd 3.04679e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22093999 vol min/aver 0.346! load imb.: force 14.3% pme mesh/force 1.062 Step Time 22094000 44188.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41907e+03 2.37324e+04 1.78442e+04 1.83596e+02 3.55444e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59624e+04 -1.92194e+03 -2.59666e+05 6.45736e+02 -1.45246e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53454e+04 -8.99007e+04 7.55137e+05 2.96241e+02 1.96980e+02 Constr. rmsd 3.01562e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22094999 vol min/aver 0.346! load imb.: force 10.1% pme mesh/force 1.071 Step Time 22095000 44190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52204e+03 2.42986e+04 1.81584e+04 1.63872e+02 3.45805e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58001e+04 -1.88391e+03 -2.59868e+05 6.20002e+02 -1.44731e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53432e+04 -8.93877e+04 7.55133e+05 2.96229e+02 2.89455e+01 Constr. rmsd 3.01604e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22095999 vol min/aver 0.348! load imb.: force 11.7% pme mesh/force 1.087 Step Time 22096000 44192.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40703e+03 2.41713e+04 1.80162e+04 1.69354e+02 3.43542e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60829e+04 -2.53060e+03 -2.59114e+05 6.25021e+02 -1.44737e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54430e+04 -8.92944e+04 7.55340e+05 2.96763e+02 2.00244e+02 Constr. rmsd 2.92076e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22096999 vol min/aver 0.331! load imb.: force 9.2% pme mesh/force 1.093 Step Time 22097000 44194.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41777e+03 2.40771e+04 1.82498e+04 1.96824e+02 3.48633e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60277e+04 -2.21403e+03 -2.59633e+05 5.96765e+02 -1.44794e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48014e+04 -8.99931e+04 7.55451e+05 2.93329e+02 2.56663e+02 Constr. rmsd 2.99711e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22097999 vol min/aver 0.339! load imb.: force 11.2% pme mesh/force 1.059 Step Time 22098000 44196.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56361e+03 2.47038e+04 1.81485e+04 1.87422e+02 3.43143e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58648e+04 -2.83083e+03 -2.57867e+05 6.47754e+02 -1.43150e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54697e+04 -8.76804e+04 7.55535e+05 2.96905e+02 -3.33405e+02 Constr. rmsd 3.05294e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22098999 vol min/aver 0.355! load imb.: force 21.5% pme mesh/force 1.027 Step Time 22099000 44198.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44642e+03 2.46156e+04 1.79980e+04 2.19582e+02 3.50921e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59623e+04 -2.01521e+03 -2.58856e+05 6.04755e+02 -1.43516e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52683e+04 -8.82475e+04 7.55530e+05 2.95828e+02 4.24833e+02 Constr. rmsd 2.99876e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22099999 vol min/aver 0.368! load imb.: force 11.7% pme mesh/force 1.050 Step Time 22100000 44200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53461e+03 2.44251e+04 1.77372e+04 1.56422e+02 3.51105e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61069e+04 -2.11213e+03 -2.59183e+05 5.97670e+02 -1.44226e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51249e+04 -8.91009e+04 7.55557e+05 2.95060e+02 2.52031e+02 Constr. rmsd 2.91209e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22100999 vol min/aver 0.341! load imb.: force 14.6% pme mesh/force 1.053 Step Time 22101000 44202.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46593e+03 2.42282e+04 1.80075e+04 1.84014e+02 3.33962e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57698e+04 -2.11780e+03 -2.59629e+05 6.08376e+02 -1.45144e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56201e+04 -8.95237e+04 7.55586e+05 2.97711e+02 -1.08470e+02 Constr. rmsd 3.05466e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22101999 vol min/aver 0.354! load imb.: force 11.0% pme mesh/force 1.113 Step Time 22102000 44204.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60508e+03 2.44201e+04 1.80245e+04 1.66533e+02 3.47219e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60077e+04 -1.64839e+03 -2.59556e+05 6.56981e+02 -1.43852e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47402e+04 -8.91112e+04 7.55603e+05 2.93001e+02 4.88162e+02 Constr. rmsd 2.87879e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22102999 vol min/aver 0.357! load imb.: force 8.6% pme mesh/force 1.062 Step Time 22103000 44206.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58419e+03 2.45837e+04 1.78447e+04 1.89600e+02 3.51438e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58898e+04 -2.67205e+03 -2.58340e+05 6.33201e+02 -1.43772e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49404e+04 -8.88318e+04 7.55632e+05 2.94072e+02 1.98350e+02 Constr. rmsd 3.00029e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22103999 vol min/aver 0.357! load imb.: force 11.2% pme mesh/force 1.058 Step Time 22104000 44208.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54191e+03 2.48871e+04 1.79845e+04 1.82563e+02 3.40426e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58466e+04 -2.84100e+03 -2.57659e+05 6.41528e+02 -1.43012e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55937e+04 -8.74183e+04 7.55742e+05 2.97569e+02 -2.55276e+02 Constr. rmsd 2.99913e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22104999 vol min/aver 0.336! load imb.: force 9.7% pme mesh/force 1.053 Step Time 22105000 44210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46026e+03 2.40246e+04 1.79227e+04 1.78064e+02 3.50192e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59356e+04 -2.09557e+03 -2.59282e+05 6.22174e+02 -1.44732e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56560e+04 -8.90763e+04 7.55654e+05 2.97903e+02 7.41282e+01 Constr. rmsd 3.09505e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22105999 vol min/aver 0.347! load imb.: force 8.1% pme mesh/force 1.083 Step Time 22106000 44212.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27431e+03 2.44475e+04 1.81073e+04 1.81718e+02 3.42901e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57447e+04 -1.99130e+03 -2.59003e+05 6.67066e+02 -1.44142e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63024e+04 -8.78400e+04 7.55552e+05 3.01363e+02 5.32974e+02 Constr. rmsd 3.09443e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22106999 vol min/aver 0.337! load imb.: force 10.1% pme mesh/force 1.074 Step Time 22107000 44214.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43328e+03 2.39503e+04 1.79733e+04 1.96599e+02 3.47718e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59460e+04 -2.63088e+03 -2.59254e+05 6.02430e+02 -1.45306e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50451e+04 -9.02605e+04 7.55579e+05 2.94633e+02 -3.96454e+01 Constr. rmsd 3.04574e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22107999 vol min/aver 0.337! load imb.: force 11.2% pme mesh/force 1.084 Step Time 22108000 44216.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49924e+03 2.40993e+04 1.79211e+04 1.63316e+02 3.44618e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58472e+04 -2.45693e+03 -2.59388e+05 6.51100e+02 -1.45217e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53963e+04 -8.98207e+04 7.55769e+05 2.96513e+02 -1.57611e+02 Constr. rmsd 2.93052e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22108999 vol min/aver 0.345! load imb.: force 10.9% pme mesh/force 1.066 Step Time 22109000 44218.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67791e+03 2.43747e+04 1.78646e+04 1.46003e+02 3.30158e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59131e+04 -1.82992e+03 -2.59798e+05 5.96509e+02 -1.44753e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50322e+04 -8.97209e+04 7.55827e+05 2.94564e+02 -1.85224e+02 Constr. rmsd 3.02460e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22109999 vol min/aver 0.358! load imb.: force 8.2% pme mesh/force 1.079 Step Time 22110000 44220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26088e+03 2.45571e+04 1.80259e+04 1.83438e+02 3.45408e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58921e+04 -2.57947e+03 -2.58479e+05 6.69106e+02 -1.44016e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50762e+04 -8.89400e+04 7.55718e+05 2.94800e+02 -1.95091e+02 Constr. rmsd 3.04161e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22110999 vol min/aver 0.328! load imb.: force 14.6% pme mesh/force 1.022 Step Time 22111000 44222.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35295e+03 2.46176e+04 1.78626e+04 1.86023e+02 3.42889e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57559e+04 -2.49272e+03 -2.58298e+05 6.50144e+02 -1.43937e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52387e+04 -8.86982e+04 7.55732e+05 2.95669e+02 -4.15635e+02 Constr. rmsd 3.07755e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22111999 vol min/aver 0.358! load imb.: force 15.6% pme mesh/force 1.099 Step Time 22112000 44224.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65333e+03 2.46507e+04 1.80458e+04 1.89569e+02 3.43255e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57771e+04 -1.84607e+03 -2.59289e+05 6.18703e+02 -1.43768e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49771e+04 -8.87907e+04 7.55805e+05 2.94269e+02 3.77688e+02 Constr. rmsd 3.09136e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22112999 vol min/aver 0.357! load imb.: force 7.7% pme mesh/force 1.073 Step Time 22113000 44226.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51174e+03 2.42586e+04 1.79244e+04 1.55861e+02 3.39891e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59532e+04 -2.39370e+03 -2.58684e+05 6.58821e+02 -1.44216e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50786e+04 -8.91374e+04 7.55855e+05 2.94812e+02 -3.55492e+01 Constr. rmsd 2.93632e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22113999 vol min/aver 0.350! load imb.: force 8.4% pme mesh/force 1.095 Step Time 22114000 44228.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48597e+03 2.44859e+04 1.78253e+04 1.92437e+02 3.39629e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56791e+04 -1.96395e+03 -2.58947e+05 6.51172e+02 -1.44195e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54246e+04 -8.87700e+04 7.55867e+05 2.96664e+02 1.56166e+01 Constr. rmsd 2.93458e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22114999 vol min/aver 0.342! load imb.: force 11.4% pme mesh/force 1.061 Step Time 22115000 44230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56968e+03 2.43723e+04 1.78915e+04 2.04637e+02 3.51588e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59312e+04 -2.38270e+03 -2.59214e+05 6.53902e+02 -1.44458e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61458e+04 -8.83121e+04 7.55869e+05 3.00525e+02 5.75065e+02 Constr. rmsd 3.09777e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22115999 vol min/aver 0.349! load imb.: force 9.6% pme mesh/force 1.100 Step Time 22116000 44232.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37559e+03 2.41581e+04 1.79173e+04 1.55514e+02 3.50990e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59518e+04 -1.89520e+03 -2.59992e+05 6.20151e+02 -1.45199e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46110e+04 -9.05879e+04 7.55957e+05 2.92310e+02 -1.96181e+02 Constr. rmsd 3.07994e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22116999 vol min/aver 0.369! load imb.: force 9.4% pme mesh/force 1.072 Step Time 22117000 44234.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49989e+03 2.44439e+04 1.79223e+04 1.82574e+02 3.44558e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57090e+04 -1.41632e+03 -2.59799e+05 6.46261e+02 -1.44366e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47281e+04 -8.96375e+04 7.56098e+05 2.92936e+02 -1.01285e+02 Constr. rmsd 3.01974e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22117999 vol min/aver 0.359! load imb.: force 13.8% pme mesh/force 1.050 Step Time 22118000 44236.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52933e+03 2.44304e+04 1.78440e+04 1.49372e+02 3.36566e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58589e+04 -1.93032e+03 -2.59697e+05 6.39745e+02 -1.44810e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46828e+04 -9.01270e+04 7.56008e+05 2.92694e+02 -1.81862e+02 Constr. rmsd 2.78081e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22118999 vol min/aver 0.354! load imb.: force 8.4% pme mesh/force 1.064 Step Time 22119000 44238.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39182e+03 2.42811e+04 1.78525e+04 1.82980e+02 3.44408e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57974e+04 -1.92832e+03 -2.59635e+05 6.48938e+02 -1.44965e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45082e+04 -9.04566e+04 7.56231e+05 2.91759e+02 1.73942e+02 Constr. rmsd 2.96431e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22119999 vol min/aver 0.350! load imb.: force 11.4% pme mesh/force 1.041 Step Time 22120000 44240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50837e+03 2.44428e+04 1.81523e+04 1.73765e+02 3.40063e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56624e+04 -2.00363e+03 -2.59575e+05 6.50253e+02 -1.44588e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46372e+04 -8.99510e+04 7.56118e+05 2.92449e+02 -3.03930e+02 Constr. rmsd 2.91212e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22120999 vol min/aver 0.361! load imb.: force 8.7% pme mesh/force 1.063 Step Time 22121000 44242.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43723e+03 2.43672e+04 1.78986e+04 1.74529e+02 3.43792e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59351e+04 -1.89947e+03 -2.59582e+05 6.43154e+02 -1.44588e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48608e+04 -8.97272e+04 7.56315e+05 2.93646e+02 3.29985e+02 Constr. rmsd 2.95109e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22121999 vol min/aver 0.371! load imb.: force 9.0% pme mesh/force 1.097 Step Time 22122000 44244.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44530e+03 2.41301e+04 1.79561e+04 2.33293e+02 3.37072e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58921e+04 -3.05264e+03 -2.58656e+05 6.33890e+02 -1.45047e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50154e+04 -9.00319e+04 7.56357e+05 2.94474e+02 -1.37321e+01 Constr. rmsd 2.92173e-06 DD step 22122999 vol min/aver 0.348 load imb.: force 10.3% pme mesh/force 1.067 Step Time 22123000 44246.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57452e+03 2.44411e+04 1.82511e+04 1.86018e+02 3.53093e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57541e+04 -2.39504e+03 -2.59527e+05 6.70567e+02 -1.44514e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52753e+04 -8.92386e+04 7.56382e+05 2.95865e+02 3.48427e+02 Constr. rmsd 3.03278e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22123999 vol min/aver 0.354! load imb.: force 10.5% pme mesh/force 1.048 Step Time 22124000 44248.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30320e+03 2.42337e+04 1.79080e+04 1.79138e+02 3.50253e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57514e+04 -1.77422e+03 -2.59672e+05 6.13851e+02 -1.44954e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59490e+04 -8.90049e+04 7.56262e+05 2.99471e+02 1.93383e+02 Constr. rmsd 3.16676e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22124999 vol min/aver 0.362! load imb.: force 11.0% pme mesh/force 1.076 Step Time 22125000 44250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43799e+03 2.43378e+04 1.80020e+04 2.04379e+02 3.41462e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57629e+04 -3.25649e+03 -2.57918e+05 6.36507e+02 -1.44379e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54701e+04 -8.89085e+04 7.56169e+05 2.96908e+02 -9.27726e+02 Constr. rmsd 3.01266e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22125999 vol min/aver 0.374! load imb.: force 12.6% pme mesh/force 1.055 Step Time 22126000 44252.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31342e+03 2.43540e+04 1.80577e+04 1.56252e+02 3.45373e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57379e+04 -2.39640e+03 -2.58883e+05 6.00782e+02 -1.44605e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50966e+04 -8.95085e+04 7.56176e+05 2.94909e+02 8.56309e+01 Constr. rmsd 2.91271e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22126999 vol min/aver 0.354! load imb.: force 13.7% pme mesh/force 1.074 Step Time 22127000 44254.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41239e+03 2.44378e+04 1.81025e+04 1.90203e+02 3.41576e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60367e+04 -2.19021e+03 -2.60224e+05 6.06454e+02 -1.45212e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54354e+04 -8.97767e+04 7.56378e+05 2.96722e+02 -1.29239e+02 Constr. rmsd 2.99160e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22127999 vol min/aver 0.346! load imb.: force 10.8% pme mesh/force 1.064 Step Time 22128000 44256.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47747e+03 2.44212e+04 1.80313e+04 2.08491e+02 3.38362e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59616e+04 -2.96312e+03 -2.58182e+05 6.41191e+02 -1.44020e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54031e+04 -8.86173e+04 7.56378e+05 2.96549e+02 -4.61114e+02 Constr. rmsd 2.97881e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22128999 vol min/aver 0.349! load imb.: force 12.4% pme mesh/force 1.096 Step Time 22129000 44258.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37061e+03 2.43866e+04 1.81068e+04 2.09993e+02 3.48603e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59528e+04 -2.67615e+03 -2.58339e+05 6.26887e+02 -1.43875e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50573e+04 -8.88181e+04 7.56537e+05 2.94698e+02 1.98352e+01 Constr. rmsd 2.98088e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22129999 vol min/aver 0.359! load imb.: force 14.3% pme mesh/force 1.073 Step Time 22130000 44260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53786e+03 2.42709e+04 1.80109e+04 2.17845e+02 3.50724e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60131e+04 -2.14773e+03 -2.58964e+05 6.70339e+02 -1.43883e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55773e+04 -8.83060e+04 7.56623e+05 2.97482e+02 4.84081e+02 Constr. rmsd 3.08354e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22130999 vol min/aver 0.344! load imb.: force 9.2% pme mesh/force 1.090 Step Time 22131000 44262.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66373e+03 2.43726e+04 1.78979e+04 1.58663e+02 3.41109e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59933e+04 -2.44053e+03 -2.58764e+05 6.14006e+02 -1.44093e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56022e+04 -8.84912e+04 7.56527e+05 2.97615e+02 -1.99525e+02 Constr. rmsd 2.96898e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22131999 vol min/aver 0.332! load imb.: force 10.3% pme mesh/force 1.097 Step Time 22132000 44264.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43359e+03 2.41180e+04 1.79562e+04 1.87806e+02 3.43025e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60330e+04 -1.61007e+03 -2.59418e+05 6.54099e+02 -1.44215e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52169e+04 -8.89980e+04 7.56425e+05 2.95553e+02 1.90296e+01 Constr. rmsd 3.03924e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22132999 vol min/aver 0.311! load imb.: force 12.3% pme mesh/force 1.043 Step Time 22133000 44266.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48253e+03 2.43123e+04 1.79558e+04 1.89297e+02 3.49358e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57904e+04 -2.25512e+03 -2.58772e+05 6.47587e+02 -1.44155e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54835e+04 -8.86720e+04 7.56626e+05 2.96980e+02 1.85889e+02 Constr. rmsd 3.03589e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22133999 vol min/aver 0.312! load imb.: force 11.8% pme mesh/force 1.062 Step Time 22134000 44268.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46151e+03 2.45891e+04 1.77793e+04 2.04354e+02 3.45410e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59385e+04 -2.34455e+03 -2.58456e+05 6.33452e+02 -1.43740e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52162e+04 -8.85240e+04 7.56606e+05 2.95549e+02 6.69695e+01 Constr. rmsd 2.97950e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22134999 vol min/aver 0.331! load imb.: force 10.1% pme mesh/force 1.044 Step Time 22135000 44270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72333e+03 2.46393e+04 1.80421e+04 2.22621e+02 3.43050e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59078e+04 -2.74718e+03 -2.57527e+05 6.49642e+02 -1.42659e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57658e+04 -8.68932e+04 7.56674e+05 2.98491e+02 -5.48704e+02 Constr. rmsd 3.05286e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22135999 vol min/aver 0.322! load imb.: force 10.8% pme mesh/force 1.078 Step Time 22136000 44272.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41255e+03 2.43495e+04 1.79380e+04 1.65683e+02 3.43867e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57824e+04 -1.63102e+03 -2.59535e+05 6.34648e+02 -1.44444e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58447e+04 -8.85995e+04 7.56831e+05 2.98913e+02 1.28896e+02 Constr. rmsd 3.18451e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22136999 vol min/aver 0.321! load imb.: force 11.4% pme mesh/force 1.069 Step Time 22137000 44274.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39081e+03 2.42556e+04 1.77935e+04 1.60744e+02 3.43113e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58926e+04 -2.24616e+03 -2.59892e+05 6.21375e+02 -1.45593e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48432e+04 -9.07494e+04 7.56733e+05 2.93552e+02 -2.69352e+02 Constr. rmsd 2.94157e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22137999 vol min/aver 0.330! load imb.: force 10.2% pme mesh/force 1.071 Step Time 22138000 44276.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48868e+03 2.41697e+04 1.79500e+04 1.53822e+02 3.32683e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58098e+04 -2.11814e+03 -2.60015e+05 6.26292e+02 -1.45608e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51371e+04 -9.04709e+04 7.56865e+05 2.95126e+02 -3.26253e+02 Constr. rmsd 3.03817e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22138999 vol min/aver 0.338! load imb.: force 11.6% pme mesh/force 1.065 Step Time 22139000 44278.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50463e+03 2.41146e+04 1.82485e+04 1.91413e+02 3.49190e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59685e+04 -2.58112e+03 -2.59209e+05 6.01851e+02 -1.44669e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50497e+04 -8.96188e+04 7.56810e+05 2.94658e+02 -1.41390e+02 Constr. rmsd 2.98399e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22139999 vol min/aver 0.331! load imb.: force 10.0% pme mesh/force 1.097 Step Time 22140000 44280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51255e+03 2.43870e+04 1.81037e+04 1.91518e+02 3.39294e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59150e+04 -2.46701e+03 -2.58715e+05 6.12458e+02 -1.44066e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50794e+04 -8.89871e+04 7.56762e+05 2.94817e+02 6.92968e+01 Constr. rmsd 2.95001e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22140999 vol min/aver 0.333! load imb.: force 13.9% pme mesh/force 1.103 Step Time 22141000 44282.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43487e+03 2.44144e+04 1.78196e+04 2.05107e+02 3.47772e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56784e+04 -1.68356e+03 -2.59690e+05 6.26689e+02 -1.44717e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53786e+04 -8.93381e+04 7.56786e+05 2.96418e+02 9.45673e+01 Constr. rmsd 3.10673e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22141999 vol min/aver 0.353! load imb.: force 9.5% pme mesh/force 1.083 Step Time 22142000 44284.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42511e+03 2.41604e+04 1.79117e+04 2.16654e+02 3.46762e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59806e+04 -2.26388e+03 -2.59243e+05 6.35289e+02 -1.44710e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48984e+04 -8.98115e+04 7.56799e+05 2.93848e+02 -2.94554e+02 Constr. rmsd 2.76867e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22142999 vol min/aver 0.332! load imb.: force 12.2% pme mesh/force 1.142 Step Time 22143000 44286.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48144e+03 2.45478e+04 1.79137e+04 2.08238e+02 3.48309e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58752e+04 -2.36074e+03 -2.58907e+05 6.21453e+02 -1.44136e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56769e+04 -8.84596e+04 7.56901e+05 2.98015e+02 3.73440e+02 Constr. rmsd 2.91663e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22143999 vol min/aver 0.341! load imb.: force 9.6% pme mesh/force 1.089 Step Time 22144000 44288.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67268e+03 2.45351e+04 1.80930e+04 2.09176e+02 3.54483e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58251e+04 -2.64239e+03 -2.58370e+05 6.29688e+02 -1.43502e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58651e+04 -8.76372e+04 7.56957e+05 2.99022e+02 -2.16919e+02 Constr. rmsd 2.95067e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22144999 vol min/aver 0.343! load imb.: force 12.5% pme mesh/force 1.119 Step Time 22145000 44290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43050e+03 2.46739e+04 1.79541e+04 1.88568e+02 3.31765e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57301e+04 -3.00912e+03 -2.57436e+05 6.57634e+02 -1.43493e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55396e+04 -8.79534e+04 7.56922e+05 2.97280e+02 -3.70844e+02 Constr. rmsd 3.07357e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22145999 vol min/aver 0.369! load imb.: force 9.3% pme mesh/force 1.070 Step Time 22146000 44292.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47107e+03 2.41870e+04 1.81656e+04 1.72682e+02 3.47670e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58004e+04 -2.49295e+03 -2.58546e+05 6.52366e+02 -1.44113e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55160e+04 -8.85971e+04 7.57074e+05 2.97153e+02 4.30550e+02 Constr. rmsd 3.02653e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22146999 vol min/aver 0.346! load imb.: force 9.3% pme mesh/force 1.094 Step Time 22147000 44294.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68737e+03 2.42779e+04 1.80939e+04 1.66632e+02 3.51654e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60630e+04 -1.65046e+03 -2.59718e+05 6.10567e+02 -1.43952e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57265e+04 -8.82258e+04 7.57181e+05 2.98280e+02 4.71272e+01 Constr. rmsd 3.04917e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22147999 vol min/aver 0.378! load imb.: force 9.4% pme mesh/force 1.050 Step Time 22148000 44296.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43445e+03 2.41994e+04 1.79253e+04 2.28436e+02 3.37956e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59547e+04 -2.18385e+03 -2.59038e+05 6.47725e+02 -1.44452e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52417e+04 -8.92102e+04 7.57097e+05 2.95685e+02 6.96980e+00 Constr. rmsd 2.95894e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22148999 vol min/aver 0.351! load imb.: force 9.7% pme mesh/force 1.066 Step Time 22149000 44298.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37450e+03 2.47931e+04 1.81121e+04 1.96731e+02 3.58383e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59857e+04 -3.13814e+03 -2.57301e+05 6.32814e+02 -1.42760e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42880e+04 -8.84720e+04 7.57222e+05 2.90580e+02 1.07316e+02 Constr. rmsd 2.83326e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22149999 vol min/aver 0.331! load imb.: force 11.8% pme mesh/force 1.120 Step Time 22150000 44300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54263e+03 2.43282e+04 1.79761e+04 1.68858e+02 3.45964e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59708e+04 -3.25468e+03 -2.57306e+05 6.76181e+02 -1.43439e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52006e+04 -8.82381e+04 7.57430e+05 2.95465e+02 4.54163e+02 Constr. rmsd 2.96596e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22150999 vol min/aver 0.316! load imb.: force 10.0% pme mesh/force 1.074 Step Time 22151000 44302.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53917e+03 2.45107e+04 1.79187e+04 1.87900e+02 3.54405e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57873e+04 -2.44344e+03 -2.58484e+05 6.58032e+02 -1.43781e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53228e+04 -8.84586e+04 7.57337e+05 2.96119e+02 3.64253e+01 Constr. rmsd 2.89697e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22151999 vol min/aver 0.332! load imb.: force 12.3% pme mesh/force 1.142 Step Time 22152000 44304.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49846e+03 2.43283e+04 1.79135e+04 2.14205e+02 3.42301e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60590e+04 -2.15989e+03 -2.58755e+05 6.35239e+02 -1.43844e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53599e+04 -8.84836e+04 7.57341e+05 2.96318e+02 4.53879e+02 Constr. rmsd 2.94343e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22152999 vol min/aver 0.338! load imb.: force 9.5% pme mesh/force 1.095 Step Time 22153000 44306.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46219e+03 2.40396e+04 1.81285e+04 2.06803e+02 3.50657e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60880e+04 -2.49717e+03 -2.59586e+05 6.54074e+02 -1.44998e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50043e+04 -8.99936e+04 7.57547e+05 2.94415e+02 6.32983e+00 Constr. rmsd 3.04768e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22153999 vol min/aver 0.338! load imb.: force 11.0% pme mesh/force 1.069 Step Time 22154000 44308.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35220e+03 2.38450e+04 1.78322e+04 2.03035e+02 3.46197e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58998e+04 -2.39443e+03 -2.59425e+05 5.91245e+02 -1.45634e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55826e+04 -9.00512e+04 7.57496e+05 2.97510e+02 1.46629e+02 Constr. rmsd 2.99120e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22154999 vol min/aver 0.351! load imb.: force 10.8% pme mesh/force 1.036 Step Time 22155000 44310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53094e+03 2.43340e+04 1.79073e+04 1.78207e+02 3.38600e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58480e+04 -2.88997e+03 -2.58206e+05 6.47483e+02 -1.44264e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52077e+04 -8.90567e+04 7.57570e+05 2.95503e+02 -2.61702e+02 Constr. rmsd 2.98444e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22155999 vol min/aver 0.353! load imb.: force 12.9% pme mesh/force 1.109 Step Time 22156000 44312.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40624e+03 2.43943e+04 1.77929e+04 1.92177e+02 3.52031e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59886e+04 -2.00189e+03 -2.60012e+05 6.38829e+02 -1.45081e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49313e+04 -9.01492e+04 7.57507e+05 2.94024e+02 3.26172e+02 Constr. rmsd 3.03147e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22156999 vol min/aver 0.353! load imb.: force 11.1% pme mesh/force 1.085 Step Time 22157000 44314.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38581e+03 2.46800e+04 1.79793e+04 1.88147e+02 3.39215e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58129e+04 -3.07980e+03 -2.57848e+05 6.06719e+02 -1.43883e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57311e+04 -8.81515e+04 7.57636e+05 2.98305e+02 -3.09467e+02 Constr. rmsd 2.94343e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22157999 vol min/aver 0.348! load imb.: force 9.9% pme mesh/force 1.079 Step Time 22158000 44316.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.73085e+03 2.48763e+04 1.79892e+04 2.02206e+02 3.41680e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58290e+04 -3.02084e+03 -2.57947e+05 6.49215e+02 -1.43275e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59584e+04 -8.73163e+04 7.57768e+05 2.99522e+02 -2.03020e+01 Constr. rmsd 3.18124e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22158999 vol min/aver 0.362! load imb.: force 8.1% pme mesh/force 1.106 Step Time 22159000 44318.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49263e+03 2.43240e+04 1.78999e+04 1.77677e+02 3.41390e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58583e+04 -1.98305e+03 -2.59299e+05 6.45794e+02 -1.44469e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54780e+04 -8.89915e+04 7.57535e+05 2.96950e+02 -3.43563e+01 Constr. rmsd 3.00944e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22159999 vol min/aver 0.363! load imb.: force 8.8% pme mesh/force 1.091 Step Time 22160000 44320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57449e+03 2.48611e+04 1.78864e+04 1.88710e+02 3.33715e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58989e+04 -2.60147e+03 -2.58048e+05 6.49883e+02 -1.43253e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63919e+04 -8.68612e+04 7.57584e+05 3.01842e+02 -1.71341e+02 Constr. rmsd 3.10921e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22160999 vol min/aver 0.359! load imb.: force 9.7% pme mesh/force 1.121 Step Time 22161000 44322.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32971e+03 2.46275e+04 1.79182e+04 1.87812e+02 3.42165e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60125e+04 -2.46089e+03 -2.58446e+05 6.64711e+02 -1.43745e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49773e+04 -8.87677e+04 7.57558e+05 2.94270e+02 -8.57790e+01 Constr. rmsd 2.94431e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22161999 vol min/aver 0.337! load imb.: force 9.0% pme mesh/force 1.080 Step Time 22162000 44324.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55879e+03 2.43097e+04 1.79784e+04 1.97971e+02 3.45527e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58647e+04 -2.54095e+03 -2.58894e+05 6.31688e+02 -1.44439e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54033e+04 -8.90354e+04 7.57608e+05 2.96550e+02 -2.61423e+02 Constr. rmsd 2.87953e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22162999 vol min/aver 0.333! load imb.: force 8.6% pme mesh/force 1.096 Step Time 22163000 44326.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43265e+03 2.44652e+04 1.79640e+04 1.85908e+02 3.41266e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58600e+04 -2.75469e+03 -2.58392e+05 6.09878e+02 -1.44216e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49060e+04 -8.93100e+04 7.57752e+05 2.93889e+02 3.08351e+02 Constr. rmsd 2.86937e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22163999 vol min/aver 0.333! load imb.: force 11.3% pme mesh/force 1.085 Step Time 22164000 44328.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54477e+03 2.43203e+04 1.80568e+04 1.97685e+02 3.46017e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59976e+04 -2.80692e+03 -2.58813e+05 6.14064e+02 -1.44428e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51182e+04 -8.93103e+04 7.57836e+05 2.95024e+02 -2.60665e+02 Constr. rmsd 2.92320e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22164999 vol min/aver 0.332! load imb.: force 13.2% pme mesh/force 1.121 Step Time 22165000 44330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52053e+03 2.44289e+04 1.81206e+04 1.93514e+02 3.31331e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58040e+04 -2.18412e+03 -2.58963e+05 6.48806e+02 -1.44117e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51838e+04 -8.89334e+04 7.57868e+05 2.95375e+02 -2.84131e+00 Constr. rmsd 3.16068e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22165999 vol min/aver 0.307! load imb.: force 14.4% pme mesh/force 1.101 Step Time 22166000 44332.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47034e+03 2.46581e+04 1.79296e+04 1.65733e+02 3.34100e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57725e+04 -3.23024e+03 -2.58255e+05 6.41936e+02 -1.44506e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54152e+04 -8.90913e+04 7.57991e+05 2.96614e+02 -3.12603e+02 Constr. rmsd 3.03696e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22166999 vol min/aver 0.340! load imb.: force 9.8% pme mesh/force 1.108 Step Time 22167000 44334.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48625e+03 2.46110e+04 1.79553e+04 1.99419e+02 3.50793e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60020e+04 -2.66787e+03 -2.58426e+05 6.50739e+02 -1.43681e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55397e+04 -8.81413e+04 7.57893e+05 2.97280e+02 4.10344e+02 Constr. rmsd 2.99660e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22167999 vol min/aver 0.348! load imb.: force 9.0% pme mesh/force 1.109 Step Time 22168000 44336.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55164e+03 2.44754e+04 1.80115e+04 2.27984e+02 3.41121e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58052e+04 -3.02823e+03 -2.58356e+05 6.68179e+02 -1.44234e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49043e+04 -8.93294e+04 7.57917e+05 2.93879e+02 -2.82499e+02 Constr. rmsd 3.05577e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22168999 vol min/aver 0.352! load imb.: force 9.5% pme mesh/force 1.117 Step Time 22169000 44338.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45886e+03 2.42036e+04 1.79383e+04 2.04720e+02 3.37297e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57561e+04 -2.86548e+03 -2.57942e+05 6.22709e+02 -1.44250e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52645e+04 -8.89859e+04 7.57955e+05 2.95807e+02 -2.37849e+02 Constr. rmsd 2.96799e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22169999 vol min/aver 0.354! load imb.: force 11.7% pme mesh/force 1.090 Step Time 22170000 44340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57789e+03 2.44340e+04 1.79752e+04 2.31047e+02 3.34264e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56228e+04 -2.21761e+03 -2.59025e+05 5.75154e+02 -1.44484e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49867e+04 -8.94976e+04 7.58107e+05 2.94320e+02 1.40064e+02 Constr. rmsd 3.07195e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22170999 vol min/aver 0.334! load imb.: force 10.9% pme mesh/force 1.093 Step Time 22171000 44342.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46583e+03 2.43402e+04 1.80599e+04 1.89151e+02 3.40269e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57361e+04 -2.52564e+03 -2.58426e+05 6.74265e+02 -1.44083e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53260e+04 -8.87573e+04 7.58030e+05 2.96136e+02 -2.05982e+02 Constr. rmsd 3.07640e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22171999 vol min/aver 0.338! load imb.: force 10.3% pme mesh/force 1.107 Step Time 22172000 44344.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48527e+03 2.43870e+04 1.80187e+04 1.66413e+02 3.49847e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56951e+04 -2.27236e+03 -2.59110e+05 6.18040e+02 -1.44513e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55531e+04 -8.89604e+04 7.58139e+05 2.97352e+02 6.75278e+01 Constr. rmsd 3.27165e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22172999 vol min/aver 0.347! load imb.: force 8.2% pme mesh/force 1.144 Step Time 22173000 44346.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44023e+03 2.41599e+04 1.82104e+04 1.95234e+02 3.46885e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57519e+04 -2.47708e+03 -2.58976e+05 5.82703e+02 -1.44644e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53044e+04 -8.93395e+04 7.58196e+05 2.96021e+02 -1.04041e+02 Constr. rmsd 2.84468e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22173999 vol min/aver 0.356! load imb.: force 11.8% pme mesh/force 1.101 Step Time 22174000 44348.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55292e+03 2.42608e+04 1.80900e+04 2.01941e+02 3.42411e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60300e+04 -2.86608e+03 -2.58578e+05 6.02692e+02 -1.44281e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48043e+04 -8.94770e+04 7.58472e+05 2.93344e+02 2.65221e+02 Constr. rmsd 2.91077e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22174999 vol min/aver 0.339! load imb.: force 12.2% pme mesh/force 1.083 Step Time 22175000 44350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48248e+03 2.43245e+04 1.81077e+04 1.93084e+02 3.50738e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58060e+04 -2.72390e+03 -2.58520e+05 6.53979e+02 -1.44168e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53582e+04 -8.88100e+04 7.58444e+05 2.96309e+02 -2.26600e+02 Constr. rmsd 2.99705e-06 DD step 22175999 vol min/aver 0.320 load imb.: force 13.3% pme mesh/force 1.107 Step Time 22176000 44352.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38334e+03 2.39784e+04 1.80625e+04 1.81563e+02 3.34453e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57579e+04 -2.66972e+03 -2.58950e+05 6.68320e+02 -1.45243e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46654e+04 -9.05775e+04 7.58124e+05 2.92601e+02 -2.04916e+02 Constr. rmsd 3.04407e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22176999 vol min/aver 0.349! load imb.: force 10.7% pme mesh/force 1.142 Step Time 22177000 44354.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29173e+03 2.46968e+04 1.80267e+04 1.94750e+02 3.58042e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57301e+04 -2.45287e+03 -2.58803e+05 6.16579e+02 -1.44119e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46002e+04 -8.95187e+04 7.58155e+05 2.92252e+02 -4.94882e+01 Constr. rmsd 2.82646e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22177999 vol min/aver 0.340! load imb.: force 10.1% pme mesh/force 1.106 Step Time 22178000 44356.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37885e+03 2.44046e+04 1.79984e+04 1.96597e+02 3.41277e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55728e+04 -2.34315e+03 -2.58247e+05 6.52463e+02 -1.43974e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56091e+04 -8.83649e+04 7.58231e+05 2.97652e+02 -2.13057e+02 Constr. rmsd 2.95188e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22178999 vol min/aver 0.331! load imb.: force 11.2% pme mesh/force 1.109 Step Time 22179000 44358.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30477e+03 2.43128e+04 1.78475e+04 1.95671e+02 3.46335e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58732e+04 -1.95763e+03 -2.58307e+05 6.45419e+02 -1.43622e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52158e+04 -8.84065e+04 7.58206e+05 2.95547e+02 1.69177e+01 Constr. rmsd 2.92924e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22179999 vol min/aver 0.351! load imb.: force 9.9% pme mesh/force 1.121 Step Time 22180000 44360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34484e+03 2.43929e+04 1.78542e+04 1.85905e+02 3.41716e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56761e+04 -2.50616e+03 -2.58198e+05 6.90886e+02 -1.44142e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44395e+04 -8.97025e+04 7.58207e+05 2.91392e+02 1.49856e+02 Constr. rmsd 2.96019e-06 Writing checkpoint, step 22180700 at Thu Mar 9 16:50:43 2023 DD load balancing is limited by minimum cell size in dimension Y DD step 22180999 vol min/aver 0.326! load imb.: force 8.6% pme mesh/force 1.122 Step Time 22181000 44362.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57778e+03 2.44110e+04 1.79063e+04 2.24983e+02 3.43297e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57402e+04 -2.10084e+03 -2.59088e+05 6.09338e+02 -1.44286e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55303e+04 -8.87554e+04 7.58385e+05 2.97230e+02 1.71570e+00 Constr. rmsd 3.11103e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 22181999 vol min/aver 0.331! load imb.: force 11.9% pme mesh/force 1.056 Step Time 22182000 44364.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59465e+03 2.40330e+04 1.79418e+04 2.08268e+02 3.50216e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58676e+04 -2.29136e+03 -2.58892e+05 6.28438e+02 -1.44407e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50728e+04 -8.93345e+04 7.58562e+05 2.94781e+02 -1.80520e+02 Constr. rmsd 3.05413e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22182999 vol min/aver 0.339! load imb.: force 12.7% pme mesh/force 1.094 Step Time 22183000 44366.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34233e+03 2.43812e+04 1.79961e+04 1.55056e+02 3.46783e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55932e+04 -1.68116e+03 -2.59605e+05 6.02273e+02 -1.44748e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59043e+04 -8.88440e+04 7.58513e+05 2.99232e+02 5.61738e+02 Constr. rmsd 3.02804e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22183999 vol min/aver 0.345! load imb.: force 12.2% pme mesh/force 1.074 Step Time 22184000 44368.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42571e+03 2.42073e+04 1.80790e+04 2.16335e+02 3.45049e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57200e+04 -2.23015e+03 -2.59045e+05 6.06310e+02 -1.44570e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51528e+04 -8.94174e+04 7.58536e+05 2.95209e+02 2.75191e+02 Constr. rmsd 2.97168e-06 DD step 22184999 vol min/aver 0.330 load imb.: force 11.5% pme mesh/force 1.126 Step Time 22185000 44370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37060e+03 2.38216e+04 1.80872e+04 1.69556e+02 3.47165e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57275e+04 -2.10926e+03 -2.59742e+05 6.01428e+02 -1.45602e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48596e+04 -9.07425e+04 7.58590e+05 2.93640e+02 -1.11431e+02 Constr. rmsd 2.97845e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22185999 vol min/aver 0.333! load imb.: force 10.8% pme mesh/force 1.104 Step Time 22186000 44372.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45479e+03 2.42609e+04 1.79909e+04 2.19048e+02 3.45833e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56907e+04 -2.11362e+03 -2.59159e+05 6.40990e+02 -1.44557e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49539e+04 -8.96032e+04 7.58651e+05 2.94145e+02 3.93016e+02 Constr. rmsd 3.02743e-06 DD step 22186999 vol min/aver 0.323 load imb.: force 11.2% pme mesh/force 1.119 Step Time 22187000 44374.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49419e+03 2.42319e+04 1.79889e+04 1.58440e+02 3.30651e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56088e+04 -2.86040e+03 -2.58413e+05 6.01523e+02 -1.44884e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50999e+04 -8.97837e+04 7.58691e+05 2.94926e+02 -8.26998e+02 Constr. rmsd 2.93995e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22187999 vol min/aver 0.350! load imb.: force 11.5% pme mesh/force 1.114 Step Time 22188000 44376.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43472e+03 2.44744e+04 1.79773e+04 1.99284e+02 3.42488e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54224e+04 -2.15877e+03 -2.58254e+05 6.36712e+02 -1.43844e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52043e+04 -8.86393e+04 7.58693e+05 2.95485e+02 -4.22105e+02 Constr. rmsd 3.09697e-06 DD step 22188999 vol min/aver 0.330 load imb.: force 8.9% pme mesh/force 1.113 Step Time 22189000 44378.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71936e+03 2.44796e+04 1.80160e+04 2.01564e+02 3.42710e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56644e+04 -2.28259e+03 -2.58496e+05 6.41203e+02 -1.43629e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53970e+04 -8.82325e+04 7.58746e+05 2.96516e+02 -1.76886e+02 Constr. rmsd 3.11063e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 22189999 vol min/aver 0.344! load imb.: force 8.0% pme mesh/force 1.092 Step Time 22190000 44380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.75274e+03 2.50278e+04 1.81351e+04 2.34227e+02 3.42418e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56595e+04 -2.64206e+03 -2.58470e+05 6.80791e+02 -1.43197e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54261e+04 -8.77713e+04 7.58844e+05 2.96673e+02 -3.96087e+02 Constr. rmsd 3.01777e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22190999 vol min/aver 0.363! load imb.: force 10.8% pme mesh/force 1.130 Step Time 22191000 44382.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56849e+03 2.41996e+04 1.82033e+04 2.00209e+02 3.38257e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55289e+04 -2.33472e+03 -2.58602e+05 6.27928e+02 -1.44226e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56396e+04 -8.85866e+04 7.59020e+05 2.97815e+02 -5.13006e+01 Constr. rmsd 3.01464e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22191999 vol min/aver 0.356! load imb.: force 9.0% pme mesh/force 1.150 Step Time 22192000 44384.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40083e+03 2.44432e+04 1.81416e+04 1.88020e+02 3.41765e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55505e+04 -2.07678e+03 -2.58902e+05 6.50752e+02 -1.44186e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56694e+04 -8.85171e+04 7.59017e+05 2.97975e+02 2.74975e+02 Constr. rmsd 2.96817e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22192999 vol min/aver 0.338! load imb.: force 12.1% pme mesh/force 1.067 Step Time 22193000 44386.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48606e+03 2.42103e+04 1.80135e+04 1.83509e+02 3.47031e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56896e+04 -2.21733e+03 -2.58602e+05 6.19674e+02 -1.44146e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52334e+04 -8.89127e+04 7.59001e+05 2.95641e+02 5.04547e+02 Constr. rmsd 3.09887e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22193999 vol min/aver 0.332! load imb.: force 10.6% pme mesh/force 1.101 Step Time 22194000 44388.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58549e+03 2.42852e+04 1.80636e+04 1.67269e+02 3.45632e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55150e+04 -2.29615e+03 -2.58080e+05 6.25763e+02 -1.43678e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52748e+04 -8.84030e+04 7.59059e+05 2.95862e+02 -3.00697e+02 Constr. rmsd 3.03894e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22194999 vol min/aver 0.350! load imb.: force 7.6% pme mesh/force 1.095 Step Time 22195000 44390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67659e+03 2.40544e+04 1.79301e+04 1.86523e+02 3.46636e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57532e+04 -3.34190e+03 -2.57382e+05 6.35116e+02 -1.44021e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53754e+04 -8.86460e+04 7.58970e+05 2.96401e+02 -2.17866e+02 Constr. rmsd 3.05411e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22195999 vol min/aver 0.330! load imb.: force 12.8% pme mesh/force 1.076 Step Time 22196000 44392.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.73301e+03 2.46782e+04 1.80182e+04 2.01822e+02 3.41743e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.52755e+04 -2.55234e+03 -2.58156e+05 6.46041e+02 -1.43738e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49662e+04 -8.87722e+04 7.59061e+05 2.94211e+02 2.52465e+02 Constr. rmsd 2.88464e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 22196999 vol min/aver 0.362! load imb.: force 7.5% pme mesh/force 1.098 Step Time 22197000 44394.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45547e+03 2.43425e+04 1.81189e+04 1.50962e+02 3.47864e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54771e+04 -2.04346e+03 -2.59114e+05 6.54215e+02 -1.44480e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52785e+04 -8.92015e+04 7.59133e+05 2.95882e+02 7.00134e+02 Constr. rmsd 3.01878e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22197999 vol min/aver 0.356! load imb.: force 12.5% pme mesh/force 1.097 Step Time 22198000 44396.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28804e+03 2.46993e+04 1.81176e+04 1.72390e+02 3.44384e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54699e+04 -2.41240e+03 -2.58576e+05 6.18893e+02 -1.44178e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54012e+04 -8.87770e+04 7.59183e+05 2.96539e+02 1.25403e+02 Constr. rmsd 3.20296e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22198999 vol min/aver 0.344! load imb.: force 9.9% pme mesh/force 1.076 Step Time 22199000 44398.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47669e+03 2.44710e+04 1.81828e+04 1.94057e+02 3.33057e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56814e+04 -2.11397e+03 -2.58953e+05 6.43293e+02 -1.44087e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54568e+04 -8.86306e+04 7.59075e+05 2.96837e+02 4.37446e+02 Constr. rmsd 3.06157e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22199999 vol min/aver 0.344! load imb.: force 12.5% pme mesh/force 1.086 Step Time 22200000 44400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36450e+03 2.40667e+04 1.81513e+04 2.00218e+02 3.36319e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56576e+04 -2.24248e+03 -2.59052e+05 6.42439e+02 -1.44849e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58307e+04 -8.90181e+04 7.59067e+05 2.98838e+02 -3.51110e+02 Constr. rmsd 3.02780e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22200999 vol min/aver 0.339! load imb.: force 9.5% pme mesh/force 1.080 Step Time 22201000 44402.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57539e+03 2.42752e+04 1.80259e+04 1.72433e+02 3.40032e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57126e+04 -2.39431e+03 -2.58632e+05 6.67883e+02 -1.44197e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52963e+04 -8.89004e+04 7.59035e+05 2.95977e+02 4.54588e+01 Constr. rmsd 3.07722e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22201999 vol min/aver 0.311! load imb.: force 12.0% pme mesh/force 1.072 Step Time 22202000 44404.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48058e+03 2.43403e+04 1.76882e+04 1.76337e+02 3.26692e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59531e+04 -2.02829e+03 -2.59006e+05 6.32433e+02 -1.44496e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55295e+04 -8.89665e+04 7.59155e+05 2.97226e+02 -1.39412e+02 Constr. rmsd 3.05222e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22202999 vol min/aver 0.347! load imb.: force 11.3% pme mesh/force 1.104 Step Time 22203000 44406.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54790e+03 2.39403e+04 1.78897e+04 2.05937e+02 3.34267e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59920e+04 -1.83091e+03 -2.59439e+05 6.60576e+02 -1.44691e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54957e+04 -8.91951e+04 7.59222e+05 2.97045e+02 -9.66884e+01 Constr. rmsd 3.12161e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22203999 vol min/aver 0.340! load imb.: force 10.0% pme mesh/force 1.100 Step Time 22204000 44408.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39233e+03 2.45057e+04 1.78309e+04 2.11028e+02 3.41304e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58596e+04 -2.13669e+03 -2.59510e+05 6.29979e+02 -1.44804e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52653e+04 -8.95390e+04 7.59416e+05 2.95812e+02 -7.46284e+01 Constr. rmsd 3.03549e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22204999 vol min/aver 0.340! load imb.: force 10.3% pme mesh/force 1.108 Step Time 22205000 44410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58242e+03 2.40624e+04 1.80642e+04 1.85106e+02 3.55300e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57768e+04 -2.55079e+03 -2.58277e+05 6.62729e+02 -1.43941e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50963e+04 -8.88451e+04 7.59475e+05 2.94907e+02 6.56851e+02 Constr. rmsd 2.82114e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22205999 vol min/aver 0.345! load imb.: force 10.7% pme mesh/force 1.073 Step Time 22206000 44412.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66650e+03 2.41673e+04 1.78997e+04 1.81611e+02 3.44436e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55372e+04 -2.32119e+03 -2.58790e+05 6.32655e+02 -1.44582e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53453e+04 -8.92371e+04 7.59462e+05 2.96240e+02 1.93059e+02 Constr. rmsd 2.97896e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22206999 vol min/aver 0.337! load imb.: force 10.4% pme mesh/force 1.060 Step Time 22207000 44414.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43217e+03 2.41824e+04 1.79986e+04 1.98107e+02 3.55662e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57259e+04 -2.22394e+03 -2.58147e+05 6.87151e+02 -1.43590e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47522e+04 -8.88376e+04 7.59470e+05 2.93065e+02 4.31040e+02 Constr. rmsd 3.11455e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22207999 vol min/aver 0.320! load imb.: force 8.8% pme mesh/force 1.062 Step Time 22208000 44416.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56756e+03 2.45558e+04 1.79977e+04 2.18150e+02 3.42019e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56970e+04 -2.28578e+03 -2.58400e+05 6.38479e+02 -1.43591e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55877e+04 -8.80030e+04 7.59428e+05 2.97538e+02 -6.56585e+01 Constr. rmsd 3.03996e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22208999 vol min/aver 0.326! load imb.: force 8.4% pme mesh/force 1.065 Step Time 22209000 44418.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56862e+03 2.43454e+04 1.80762e+04 2.23568e+02 3.41951e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55605e+04 -2.14727e+03 -2.58443e+05 6.21745e+02 -1.43775e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53396e+04 -8.84350e+04 7.59387e+05 2.96209e+02 -6.87183e+01 Constr. rmsd 2.80917e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22209999 vol min/aver 0.299! load imb.: force 10.8% pme mesh/force 1.076 Step Time 22210000 44420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66146e+03 2.46129e+04 1.80851e+04 1.88463e+02 3.47532e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55476e+04 -2.44284e+03 -2.58129e+05 6.24868e+02 -1.43376e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56720e+04 -8.77045e+04 7.59598e+05 2.97988e+02 -1.22076e+01 Constr. rmsd 2.94296e-06 DD step 22210999 vol min/aver 0.320 load imb.: force 9.8% pme mesh/force 1.076 Step Time 22211000 44422.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49338e+03 2.45224e+04 1.82648e+04 1.59369e+02 3.41683e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54886e+04 -2.93282e+03 -2.57482e+05 6.38402e+02 -1.43431e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57252e+04 -8.77060e+04 7.59587e+05 2.98273e+02 -3.68875e+01 Constr. rmsd 3.05727e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22211999 vol min/aver 0.345! load imb.: force 10.9% pme mesh/force 1.081 Step Time 22212000 44424.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43651e+03 2.43911e+04 1.79664e+04 2.06671e+02 3.46882e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55289e+04 -1.94481e+03 -2.58983e+05 6.18995e+02 -1.44310e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60531e+04 -8.82573e+04 7.59637e+05 3.00029e+02 2.11727e+02 Constr. rmsd 3.00533e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22212999 vol min/aver 0.322! load imb.: force 14.8% pme mesh/force 1.079 Step Time 22213000 44426.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61369e+03 2.44289e+04 1.79746e+04 2.35666e+02 3.52105e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56868e+04 -1.59046e+03 -2.58990e+05 6.29847e+02 -1.43489e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55837e+04 -8.79056e+04 7.59700e+05 2.97516e+02 3.53001e+02 Constr. rmsd 2.98483e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22213999 vol min/aver 0.352! load imb.: force 11.2% pme mesh/force 1.092 Step Time 22214000 44428.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54908e+03 2.47098e+04 1.80757e+04 1.95638e+02 3.41724e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56271e+04 -2.57438e+03 -2.58518e+05 6.30688e+02 -1.43887e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61181e+04 -8.77686e+04 7.59746e+05 3.00376e+02 1.40934e+02 Constr. rmsd 2.95103e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22214999 vol min/aver 0.328! load imb.: force 10.5% pme mesh/force 1.080 Step Time 22215000 44430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38624e+03 2.46656e+04 1.79931e+04 1.66980e+02 3.38480e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57633e+04 -1.74177e+03 -2.59047e+05 6.33703e+02 -1.43795e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54900e+04 -8.83054e+04 7.59787e+05 2.97014e+02 3.96172e+02 Constr. rmsd 2.97604e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22215999 vol min/aver 0.350! load imb.: force 13.7% pme mesh/force 1.035 Step Time 22216000 44432.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41522e+03 2.45456e+04 1.80664e+04 1.86800e+02 3.54234e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58765e+04 -1.91756e+03 -2.59166e+05 6.22277e+02 -1.43829e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57847e+04 -8.80439e+04 7.59634e+05 2.98592e+02 1.79837e+02 Constr. rmsd 2.94495e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22216999 vol min/aver 0.337! load imb.: force 14.5% pme mesh/force 1.043 Step Time 22217000 44434.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51070e+03 2.43047e+04 1.82609e+04 1.73705e+02 3.55614e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59552e+04 -2.88634e+03 -2.58638e+05 6.22136e+02 -1.44141e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55377e+04 -8.86036e+04 7.59681e+05 2.97270e+02 -1.92285e+02 Constr. rmsd 2.98532e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 22217999 vol min/aver 0.340! load imb.: force 13.3% pme mesh/force 1.055 Step Time 22218000 44436.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61473e+03 2.42167e+04 1.81796e+04 1.81177e+02 3.51620e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60566e+04 -1.96817e+03 -2.59732e+05 6.85119e+02 -1.44250e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51979e+04 -8.90522e+04 7.59839e+05 2.95451e+02 -8.31355e+01 Constr. rmsd 3.00148e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22218999 vol min/aver 0.349! load imb.: force 9.2% pme mesh/force 1.115 Step Time 22219000 44438.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54502e+03 2.43450e+04 1.79903e+04 2.02723e+02 3.47620e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57754e+04 -2.24917e+03 -2.58811e+05 6.03744e+02 -1.44122e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54523e+04 -8.86695e+04 7.59782e+05 2.96813e+02 2.80003e+02 Constr. rmsd 2.93753e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22219999 vol min/aver 0.350! load imb.: force 8.7% pme mesh/force 1.063 Step Time 22220000 44440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48465e+03 2.44894e+04 1.80553e+04 1.79138e+02 3.37700e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58987e+04 -2.29100e+03 -2.58907e+05 5.85208e+02 -1.44129e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55007e+04 -8.86283e+04 7.59876e+05 2.97072e+02 4.35456e+02 Constr. rmsd 2.93830e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22220999 vol min/aver 0.344! load imb.: force 7.7% pme mesh/force 1.130 Step Time 22221000 44442.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58310e+03 2.42938e+04 1.80764e+04 2.01596e+02 3.45254e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58609e+04 -2.36422e+03 -2.58936e+05 6.46162e+02 -1.44186e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53439e+04 -8.88421e+04 7.59972e+05 2.96233e+02 -1.92384e+02 Constr. rmsd 3.01836e-06 DD step 22221999 vol min/aver 0.346 load imb.: force 9.9% pme mesh/force 1.081 Step Time 22222000 44444.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64610e+03 2.42808e+04 1.78690e+04 2.16502e+02 3.40374e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59852e+04 -2.62279e+03 -2.59274e+05 5.89501e+02 -1.44906e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56931e+04 -8.92131e+04 7.60054e+05 2.98101e+02 -2.24413e+02 Constr. rmsd 2.93538e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22222999 vol min/aver 0.337! load imb.: force 11.1% pme mesh/force 1.061 Step Time 22223000 44446.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47709e+03 2.43315e+04 1.81128e+04 1.91323e+02 3.48429e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60556e+04 -1.86539e+03 -2.59885e+05 6.23559e+02 -1.44475e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51486e+04 -8.93261e+04 7.59932e+05 2.95187e+02 1.80257e+02 Constr. rmsd 3.01992e-06 DD step 22223999 vol min/aver 0.341 load imb.: force 8.4% pme mesh/force 1.064 Step Time 22224000 44448.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49404e+03 2.42960e+04 1.80220e+04 1.69899e+02 3.40637e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57714e+04 -2.41978e+03 -2.58633e+05 6.45931e+02 -1.44247e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51813e+04 -8.90661e+04 7.60068e+05 2.95362e+02 -7.75260e+01 Constr. rmsd 2.91266e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22224999 vol min/aver 0.339! load imb.: force 8.6% pme mesh/force 1.098 Step Time 22225000 44450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55833e+03 2.45418e+04 1.81974e+04 2.05137e+02 3.31263e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57792e+04 -2.27876e+03 -2.58414e+05 6.35256e+02 -1.43463e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46821e+04 -8.87805e+04 7.60217e+05 2.92690e+02 -2.46105e+02 Constr. rmsd 2.89920e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22225999 vol min/aver 0.339! load imb.: force 10.1% pme mesh/force 1.092 Step Time 22226000 44452.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32463e+03 2.40714e+04 1.79093e+04 1.82836e+02 3.43621e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59545e+04 -2.06266e+03 -2.59900e+05 6.51367e+02 -1.45432e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51936e+04 -9.02384e+04 7.60190e+05 2.95428e+02 -3.34274e+02 Constr. rmsd 2.99915e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22226999 vol min/aver 0.341! load imb.: force 11.2% pme mesh/force 1.092 Step Time 22227000 44454.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33690e+03 2.44628e+04 1.80122e+04 1.77272e+02 3.37272e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59625e+04 -2.62619e+03 -2.59062e+05 6.51735e+02 -1.44712e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47829e+04 -8.99294e+04 7.60303e+05 2.93230e+02 -1.35177e+02 Constr. rmsd 2.82944e-06 DD step 22227999 vol min/aver 0.333 load imb.: force 9.2% pme mesh/force 1.087 Step Time 22228000 44456.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46850e+03 2.41738e+04 1.78393e+04 1.93848e+02 3.47075e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61151e+04 -2.29289e+03 -2.59566e+05 6.79740e+02 -1.44918e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51958e+04 -8.97225e+04 7.60383e+05 2.95440e+02 -1.33699e+02 Constr. rmsd 3.03629e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22228999 vol min/aver 0.343! load imb.: force 8.5% pme mesh/force 1.122 Step Time 22229000 44458.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47290e+03 2.42932e+04 1.80895e+04 1.72709e+02 3.53605e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60052e+04 -3.10982e+03 -2.58296e+05 6.38475e+02 -1.44198e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52228e+04 -8.89753e+04 7.60303e+05 2.95584e+02 -8.48335e+01 Constr. rmsd 3.06812e-06 DD step 22229999 vol min/aver 0.332 load imb.: force 7.9% pme mesh/force 1.094 Step Time 22230000 44460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41002e+03 2.45448e+04 1.79531e+04 2.04197e+02 3.46581e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60797e+04 -2.28127e+03 -2.59293e+05 6.03907e+02 -1.44312e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55335e+04 -8.87790e+04 7.60338e+05 2.97247e+02 -1.77337e+02 Constr. rmsd 3.02908e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22230999 vol min/aver 0.341! load imb.: force 11.0% pme mesh/force 1.123 Step Time 22231000 44462.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36286e+03 2.43816e+04 1.81719e+04 1.66840e+02 3.51979e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58577e+04 -2.00459e+03 -2.59530e+05 6.38512e+02 -1.44435e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54751e+04 -8.89599e+04 7.60338e+05 2.96935e+02 1.86473e+02 Constr. rmsd 2.99804e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22231999 vol min/aver 0.327! load imb.: force 9.8% pme mesh/force 1.102 Step Time 22232000 44464.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43263e+03 2.42026e+04 1.80874e+04 1.64303e+02 3.41025e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61878e+04 -2.51805e+03 -2.59106e+05 6.85423e+02 -1.44454e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56669e+04 -8.87867e+04 7.60391e+05 2.97961e+02 -1.02609e+02 Constr. rmsd 3.04323e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22232999 vol min/aver 0.349! load imb.: force 8.1% pme mesh/force 1.136 Step Time 22233000 44466.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31880e+03 2.41505e+04 1.79055e+04 2.06114e+02 3.42855e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59760e+04 -2.11527e+03 -2.59161e+05 6.26737e+02 -1.44664e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56672e+04 -8.89973e+04 7.60357e+05 2.97963e+02 4.06244e+02 Constr. rmsd 3.13193e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22233999 vol min/aver 0.343! load imb.: force 8.4% pme mesh/force 1.081 Step Time 22234000 44468.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50581e+03 2.44527e+04 1.80034e+04 1.67247e+02 3.39889e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62151e+04 -2.11936e+03 -2.59080e+05 6.70543e+02 -1.43786e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55957e+04 -8.81901e+04 7.60429e+05 2.97580e+02 9.05818e+01 Constr. rmsd 3.01193e-06 DD step 22234999 vol min/aver 0.341 load imb.: force 10.8% pme mesh/force 1.104 Step Time 22235000 44470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52620e+03 2.45020e+04 1.80078e+04 1.96349e+02 3.44253e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60010e+04 -2.43863e+03 -2.59364e+05 6.48285e+02 -1.44478e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56367e+04 -8.88414e+04 7.60692e+05 2.97799e+02 6.74684e+01 Constr. rmsd 2.99909e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22235999 vol min/aver 0.358! load imb.: force 15.0% pme mesh/force 1.100 Step Time 22236000 44472.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52552e+03 2.45457e+04 1.78383e+04 1.51462e+02 3.36672e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59102e+04 -2.48958e+03 -2.58642e+05 6.22718e+02 -1.44171e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49285e+04 -8.92424e+04 7.60674e+05 2.94009e+02 -6.54362e+02 Constr. rmsd 2.91799e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22236999 vol min/aver 0.357! load imb.: force 10.6% pme mesh/force 1.093 Step Time 22237000 44474.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48115e+03 2.44798e+04 1.79010e+04 2.25379e+02 3.41195e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61040e+04 -2.35354e+03 -2.58972e+05 6.99628e+02 -1.44023e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56966e+04 -8.83260e+04 7.60519e+05 2.98120e+02 -2.27732e+02 Constr. rmsd 3.00117e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22237999 vol min/aver 0.356! load imb.: force 7.8% pme mesh/force 1.104 Step Time 22238000 44476.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36139e+03 2.42552e+04 1.80000e+04 1.92427e+02 3.46620e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62052e+04 -2.04591e+03 -2.59647e+05 6.08628e+02 -1.44603e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54262e+04 -8.91772e+04 7.60552e+05 2.96673e+02 5.85705e+01 Constr. rmsd 2.93545e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22238999 vol min/aver 0.352! load imb.: force 8.1% pme mesh/force 1.132 Step Time 22239000 44478.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47245e+03 2.40384e+04 1.79645e+04 1.62175e+02 3.55098e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62492e+04 -1.99021e+03 -2.59532e+05 6.22705e+02 -1.44462e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50075e+04 -8.94542e+04 7.60603e+05 2.94432e+02 -9.08295e+01 Constr. rmsd 2.96853e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22239999 vol min/aver 0.359! load imb.: force 10.4% pme mesh/force 1.091 Step Time 22240000 44480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57151e+03 2.41370e+04 1.78280e+04 2.00975e+02 3.47691e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61828e+04 -2.47640e+03 -2.58534e+05 6.09267e+02 -1.44004e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53304e+04 -8.86737e+04 7.60705e+05 2.96160e+02 2.43474e+02 Constr. rmsd 3.01940e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22240999 vol min/aver 0.357! load imb.: force 10.5% pme mesh/force 1.072 Step Time 22241000 44482.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37411e+03 2.42282e+04 1.79227e+04 2.21216e+02 3.40700e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60626e+04 -2.70524e+03 -2.59055e+05 6.10584e+02 -1.44934e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55699e+04 -8.93637e+04 7.60582e+05 2.97442e+02 -4.79836e+02 Constr. rmsd 2.96073e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22241999 vol min/aver 0.338! load imb.: force 9.4% pme mesh/force 1.113 Step Time 22242000 44484.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52688e+03 2.42463e+04 1.80809e+04 1.64451e+02 3.37773e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59831e+04 -1.75398e+03 -2.59168e+05 6.45154e+02 -1.43897e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53778e+04 -8.85195e+04 7.60715e+05 2.96414e+02 -2.36637e+02 Constr. rmsd 3.04878e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22242999 vol min/aver 0.333! load imb.: force 10.4% pme mesh/force 1.100 Step Time 22243000 44486.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61824e+03 2.42218e+04 1.81228e+04 2.05022e+02 3.55597e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61545e+04 -1.92486e+03 -2.59179e+05 6.11161e+02 -1.43614e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56290e+04 -8.79850e+04 7.60845e+05 2.97758e+02 4.72739e+02 Constr. rmsd 3.08550e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22243999 vol min/aver 0.347! load imb.: force 10.2% pme mesh/force 1.094 Step Time 22244000 44488.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34937e+03 2.43529e+04 1.79375e+04 1.71439e+02 3.45353e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59504e+04 -2.04782e+03 -2.59107e+05 6.27168e+02 -1.44312e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56368e+04 -8.86757e+04 7.60855e+05 2.97800e+02 4.68370e+02 Constr. rmsd 3.11430e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22244999 vol min/aver 0.339! load imb.: force 9.4% pme mesh/force 1.094 Step Time 22245000 44490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62900e+03 2.43537e+04 1.81839e+04 1.79119e+02 3.46690e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60265e+04 -2.54217e+03 -2.58077e+05 6.41349e+02 -1.43139e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59104e+04 -8.72286e+04 7.60771e+05 2.99265e+02 -6.53728e+01 Constr. rmsd 2.90588e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22245999 vol min/aver 0.347! load imb.: force 11.7% pme mesh/force 1.094 Step Time 22246000 44492.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71029e+03 2.40535e+04 1.79700e+04 1.87070e+02 3.39314e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57561e+04 -1.93968e+03 -2.58920e+05 6.26396e+02 -1.44163e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56324e+04 -8.85304e+04 7.60850e+05 2.97777e+02 -3.85856e+02 Constr. rmsd 3.13672e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22246999 vol min/aver 0.351! load imb.: force 11.9% pme mesh/force 1.095 Step Time 22247000 44494.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51846e+03 2.42198e+04 1.80548e+04 1.81046e+02 3.39531e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60336e+04 -2.14708e+03 -2.58785e+05 6.61646e+02 -1.43868e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55482e+04 -8.83197e+04 7.60907e+05 2.97326e+02 -2.23900e+02 Constr. rmsd 2.99261e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22247999 vol min/aver 0.373! load imb.: force 10.1% pme mesh/force 1.099 Step Time 22248000 44496.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51795e+03 2.42327e+04 1.80001e+04 1.59022e+02 3.39269e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60651e+04 -1.51128e+03 -2.59860e+05 6.33869e+02 -1.44370e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57084e+04 -8.86612e+04 7.61000e+05 2.98184e+02 2.14787e+02 Constr. rmsd 2.98488e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22248999 vol min/aver 0.355! load imb.: force 12.3% pme mesh/force 1.110 Step Time 22249000 44498.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52542e+03 2.41164e+04 1.79595e+04 1.94585e+02 3.48439e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61748e+04 -2.60998e+03 -2.58916e+05 6.54337e+02 -1.44416e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51145e+04 -8.93017e+04 7.61060e+05 2.95005e+02 -1.42602e+01 Constr. rmsd 3.05336e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 22249999 vol min/aver 0.349! load imb.: force 9.2% pme mesh/force 1.081 Step Time 22250000 44500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53573e+03 2.38413e+04 1.78775e+04 1.50527e+02 3.40010e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62436e+04 -2.21650e+03 -2.59417e+05 6.14728e+02 -1.44970e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54849e+04 -8.94852e+04 7.60982e+05 2.96987e+02 1.90953e+02 Constr. rmsd 3.07675e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22250999 vol min/aver 0.355! load imb.: force 13.5% pme mesh/force 1.050 Step Time 22251000 44502.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55937e+03 2.43224e+04 1.78850e+04 2.02751e+02 3.41795e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61336e+04 -2.44376e+03 -2.58688e+05 6.57026e+02 -1.43954e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59928e+04 -8.79612e+04 7.61140e+05 2.99706e+02 -2.24881e+02 Constr. rmsd 2.92222e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22251999 vol min/aver 0.361! load imb.: force 10.5% pme mesh/force 1.071 Step Time 22252000 44504.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50776e+03 2.42058e+04 1.79468e+04 2.33121e+02 3.52728e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61925e+04 -1.98634e+03 -2.59054e+05 6.54568e+02 -1.43772e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58131e+04 -8.79591e+04 7.61031e+05 2.98744e+02 2.14135e+02 Constr. rmsd 3.22179e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22252999 vol min/aver 0.347! load imb.: force 11.7% pme mesh/force 1.069 Step Time 22253000 44506.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51818e+03 2.45468e+04 1.79817e+04 1.76451e+02 3.32421e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58214e+04 -1.92486e+03 -2.58933e+05 6.40149e+02 -1.43849e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56132e+04 -8.82362e+04 7.60916e+05 2.97674e+02 -2.89140e+02 Constr. rmsd 2.88616e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22253999 vol min/aver 0.339! load imb.: force 10.6% pme mesh/force 1.108 Step Time 22254000 44508.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42329e+03 2.45556e+04 1.81292e+04 1.62313e+02 3.42904e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59868e+04 -2.21836e+03 -2.58686e+05 6.40641e+02 -1.43577e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57177e+04 -8.78597e+04 7.61167e+05 2.98233e+02 9.83050e+01 Constr. rmsd 3.01893e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22254999 vol min/aver 0.357! load imb.: force 9.8% pme mesh/force 1.068 Step Time 22255000 44510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58443e+03 2.46595e+04 1.78988e+04 1.64287e+02 3.42327e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57731e+04 -2.64255e+03 -2.58080e+05 6.20299e+02 -1.43599e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56103e+04 -8.79890e+04 7.61254e+05 2.97658e+02 1.29164e+02 Constr. rmsd 3.02127e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22255999 vol min/aver 0.361! load imb.: force 9.1% pme mesh/force 1.084 Step Time 22256000 44512.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60651e+03 2.42844e+04 1.78728e+04 1.99032e+02 3.39845e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59713e+04 -2.31047e+03 -2.58332e+05 6.18179e+02 -1.43692e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58286e+04 -8.78632e+04 7.61300e+05 2.98827e+02 -3.35492e+01 Constr. rmsd 3.25709e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22256999 vol min/aver 0.365! load imb.: force 11.8% pme mesh/force 1.108 Step Time 22257000 44514.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38203e+03 2.43967e+04 1.77755e+04 1.72765e+02 3.48351e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59199e+04 -2.14763e+03 -2.59981e+05 6.25102e+02 -1.45373e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46553e+04 -9.07176e+04 7.61410e+05 2.92547e+02 -2.09504e+01 Constr. rmsd 2.95292e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22257999 vol min/aver 0.346! load imb.: force 9.4% pme mesh/force 1.073 Step Time 22258000 44516.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47712e+03 2.44025e+04 1.79731e+04 1.43910e+02 3.44640e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58437e+04 -2.03027e+03 -2.60011e+05 6.49007e+02 -1.45105e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49720e+04 -9.01332e+04 7.61574e+05 2.94241e+02 -2.04172e+02 Constr. rmsd 2.97013e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22258999 vol min/aver 0.353! load imb.: force 10.9% pme mesh/force 1.053 Step Time 22259000 44518.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42807e+03 2.43326e+04 1.79129e+04 2.08090e+02 3.48782e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59319e+04 -2.69475e+03 -2.58801e+05 6.21461e+02 -1.44573e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50821e+04 -8.94905e+04 7.61508e+05 2.94831e+02 -6.07263e+02 Constr. rmsd 3.06592e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22259999 vol min/aver 0.353! load imb.: force 10.8% pme mesh/force 1.067 Step Time 22260000 44520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72022e+03 2.44982e+04 1.78999e+04 1.90626e+02 3.46115e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61372e+04 -2.86096e+03 -2.58747e+05 6.25553e+02 -1.44075e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54200e+04 -8.86550e+04 7.61665e+05 2.96640e+02 -3.77147e+02 Constr. rmsd 3.02352e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22260999 vol min/aver 0.347! load imb.: force 9.9% pme mesh/force 1.080 Step Time 22261000 44522.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55313e+03 2.44146e+04 1.79744e+04 1.86418e+02 3.44446e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59399e+04 -1.85022e+03 -2.59519e+05 5.96688e+02 -1.44260e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54538e+04 -8.88058e+04 7.61667e+05 2.96821e+02 4.72190e+02 Constr. rmsd 3.10495e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22261999 vol min/aver 0.334! load imb.: force 9.8% pme mesh/force 1.083 Step Time 22262000 44524.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34564e+03 2.43061e+04 1.78500e+04 1.85610e+02 3.44084e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59623e+04 -2.62074e+03 -2.58295e+05 6.30684e+02 -1.44195e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54654e+04 -8.87294e+04 7.61575e+05 2.96883e+02 -2.66318e+02 Constr. rmsd 3.05658e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22262999 vol min/aver 0.360! load imb.: force 12.6% pme mesh/force 1.075 Step Time 22263000 44526.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57832e+03 2.44749e+04 1.80787e+04 2.16372e+02 3.36516e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56166e+04 -2.08536e+03 -2.59368e+05 6.18615e+02 -1.44505e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55755e+04 -8.89292e+04 7.61570e+05 2.97472e+02 -3.93214e+02 Constr. rmsd 3.12531e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22263999 vol min/aver 0.351! load imb.: force 11.0% pme mesh/force 1.077 Step Time 22264000 44528.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61434e+03 2.44602e+04 1.81192e+04 1.92383e+02 3.44436e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58477e+04 -2.02230e+03 -2.59090e+05 6.09991e+02 -1.43824e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55475e+04 -8.82768e+04 7.61788e+05 2.97322e+02 -2.51001e+02 Constr. rmsd 2.92848e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22264999 vol min/aver 0.344! load imb.: force 9.5% pme mesh/force 1.118 Step Time 22265000 44530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30213e+03 2.47918e+04 1.80295e+04 2.05104e+02 3.38372e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55736e+04 -1.77770e+03 -2.59866e+05 6.31098e+02 -1.44726e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57523e+04 -8.89740e+04 7.61821e+05 2.98418e+02 -1.27104e+01 Constr. rmsd 3.01026e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22265999 vol min/aver 0.336! load imb.: force 10.3% pme mesh/force 1.080 Step Time 22266000 44532.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56456e+03 2.43409e+04 1.80822e+04 1.58567e+02 3.51149e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58559e+04 -1.70877e+03 -2.59354e+05 6.38185e+02 -1.43911e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53184e+04 -8.85922e+04 7.61750e+05 2.96096e+02 2.19264e+02 Constr. rmsd 3.02868e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22266999 vol min/aver 0.332! load imb.: force 12.0% pme mesh/force 1.116 Step Time 22267000 44534.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51364e+03 2.43046e+04 1.79686e+04 1.78580e+02 3.38813e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56926e+04 -2.52165e+03 -2.58339e+05 6.31952e+02 -1.44183e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60823e+04 -8.81003e+04 7.61865e+05 3.00185e+02 -2.48723e+02 Constr. rmsd 3.15833e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 22267999 vol min/aver 0.336! load imb.: force 9.9% pme mesh/force 1.089 Step Time 22268000 44536.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67015e+03 2.41840e+04 1.80595e+04 1.58265e+02 3.48650e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57740e+04 -1.81357e+03 -2.59126e+05 6.13980e+02 -1.43993e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49090e+04 -8.90841e+04 7.61844e+05 2.93904e+02 -4.22835e+02 Constr. rmsd 2.91237e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22268999 vol min/aver 0.352! load imb.: force 13.3% pme mesh/force 1.111 Step Time 22269000 44538.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66943e+03 2.45107e+04 1.79123e+04 2.03241e+02 3.36731e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58740e+04 -1.63736e+03 -2.58845e+05 6.46602e+02 -1.43298e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54133e+04 -8.78851e+04 7.61742e+05 2.96604e+02 -2.81184e+02 Constr. rmsd 2.93968e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22269999 vol min/aver 0.350! load imb.: force 11.2% pme mesh/force 1.125 Step Time 22270000 44540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57477e+03 2.45970e+04 1.80762e+04 1.92331e+02 3.50886e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59602e+04 -1.85187e+03 -2.58674e+05 6.45284e+02 -1.42971e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59683e+04 -8.70025e+04 7.61764e+05 2.99575e+02 5.47707e+02 Constr. rmsd 3.20376e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22270999 vol min/aver 0.345! load imb.: force 16.3% pme mesh/force 1.034 Step Time 22271000 44542.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43793e+03 2.44744e+04 1.79482e+04 1.82658e+02 3.42672e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58902e+04 -1.95386e+03 -2.59258e+05 6.08724e+02 -1.44243e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54339e+04 -8.88093e+04 7.61915e+05 2.96714e+02 -6.45691e+01 Constr. rmsd 2.94963e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22271999 vol min/aver 0.344! load imb.: force 12.9% pme mesh/force 1.083 Step Time 22272000 44544.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48113e+03 2.42562e+04 1.78739e+04 1.96096e+02 3.50422e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58304e+04 -2.49694e+03 -2.58483e+05 6.13559e+02 -1.44225e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56253e+04 -8.85994e+04 7.61960e+05 2.97739e+02 5.29776e+01 Constr. rmsd 3.05138e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22272999 vol min/aver 0.371! load imb.: force 8.3% pme mesh/force 1.091 Step Time 22273000 44546.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49774e+03 2.44668e+04 1.78498e+04 1.61535e+02 3.41977e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59093e+04 -2.29969e+03 -2.58579e+05 6.27171e+02 -1.43947e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56262e+04 -8.83204e+04 7.62076e+05 2.97743e+02 4.36399e+02 Constr. rmsd 3.05812e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22273999 vol min/aver 0.340! load imb.: force 12.3% pme mesh/force 1.118 Step Time 22274000 44548.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31019e+03 2.44386e+04 1.78959e+04 1.89109e+02 3.52532e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58919e+04 -1.46102e+03 -2.59372e+05 6.09891e+02 -1.43972e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61778e+04 -8.77940e+04 7.61964e+05 3.00696e+02 6.34182e+02 Constr. rmsd 3.14749e-06 DD step 22274999 vol min/aver 0.360 load imb.: force 7.3% pme mesh/force 1.113 Step Time 22275000 44550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35391e+03 2.44074e+04 1.81260e+04 1.77957e+02 3.60298e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61020e+04 -2.50771e+03 -2.59223e+05 6.41181e+02 -1.44320e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61136e+04 -8.82060e+04 7.62020e+05 3.00352e+02 1.07492e+02 Constr. rmsd 2.97072e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22275999 vol min/aver 0.342! load imb.: force 8.7% pme mesh/force 1.100 Step Time 22276000 44552.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64833e+03 2.45273e+04 1.80618e+04 2.04761e+02 3.37380e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58300e+04 -1.94132e+03 -2.58634e+05 6.17898e+02 -1.43312e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53179e+04 -8.79939e+04 7.61855e+05 2.96093e+02 -6.38558e+02 Constr. rmsd 2.97402e-06 DD step 22276999 vol min/aver 0.337 load imb.: force 11.1% pme mesh/force 1.111 Step Time 22277000 44554.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61523e+03 2.41762e+04 1.81359e+04 1.67362e+02 3.47426e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60728e+04 -2.36661e+03 -2.58572e+05 6.46923e+02 -1.43650e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54408e+04 -8.82092e+04 7.61834e+05 2.96751e+02 -7.56437e+01 Constr. rmsd 3.06050e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22277999 vol min/aver 0.336! load imb.: force 11.3% pme mesh/force 1.130 Step Time 22278000 44556.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22500e+03 2.41180e+04 1.78906e+04 1.85562e+02 3.39713e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59326e+04 -1.91116e+03 -2.58564e+05 5.96669e+02 -1.44130e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51389e+04 -8.89908e+04 7.61924e+05 2.95135e+02 -4.19308e+02 Constr. rmsd 3.00217e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22278999 vol min/aver 0.341! load imb.: force 13.2% pme mesh/force 1.118 Step Time 22279000 44558.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45400e+03 2.45132e+04 1.78382e+04 1.45423e+02 3.45327e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59259e+04 -1.83785e+03 -2.58664e+05 6.56892e+02 -1.43515e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51635e+04 -8.83518e+04 7.61998e+05 2.95267e+02 1.44963e+01 Constr. rmsd 3.09812e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22279999 vol min/aver 0.331! load imb.: force 8.4% pme mesh/force 1.089 Step Time 22280000 44560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57019e+03 2.41200e+04 1.80117e+04 1.68912e+02 3.36761e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57289e+04 -2.03437e+03 -2.58405e+05 6.29834e+02 -1.43842e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55818e+04 -8.82601e+04 7.62109e+05 2.97505e+02 -8.37625e+01 Constr. rmsd 3.01490e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22280999 vol min/aver 0.353! load imb.: force 12.6% pme mesh/force 1.035 Step Time 22281000 44562.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53107e+03 2.42983e+04 1.79322e+04 1.97473e+02 3.42777e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59508e+04 -2.35075e+03 -2.58414e+05 6.63098e+02 -1.43764e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53754e+04 -8.83887e+04 7.62170e+05 2.96401e+02 -3.65481e+00 Constr. rmsd 3.04948e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22281999 vol min/aver 0.351! load imb.: force 10.8% pme mesh/force 1.046 Step Time 22282000 44564.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31029e+03 2.42084e+04 1.77977e+04 1.87374e+02 3.43575e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60848e+04 -1.80805e+03 -2.59481e+05 5.80077e+02 -1.44685e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54707e+04 -8.92140e+04 7.62173e+05 2.96911e+02 9.21525e+01 Constr. rmsd 2.94972e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22282999 vol min/aver 0.349! load imb.: force 11.9% pme mesh/force 1.073 Step Time 22283000 44566.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49615e+03 2.40562e+04 1.80776e+04 1.75147e+02 3.52826e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60557e+04 -2.01767e+03 -2.58742e+05 6.52161e+02 -1.43718e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56076e+04 -8.81108e+04 7.62362e+05 2.97644e+02 7.79981e+01 Constr. rmsd 3.15931e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22283999 vol min/aver 0.320! load imb.: force 10.0% pme mesh/force 1.084 Step Time 22284000 44568.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50846e+03 2.46330e+04 1.78577e+04 2.06004e+02 3.28512e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62612e+04 -2.28629e+03 -2.58407e+05 6.78561e+02 -1.43263e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47534e+04 -8.85098e+04 7.62247e+05 2.93072e+02 -7.42429e+01 Constr. rmsd 3.09222e-06 DD step 22284999 vol min/aver 0.333 load imb.: force 10.3% pme mesh/force 1.111 Step Time 22285000 44570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39228e+03 2.44043e+04 1.78205e+04 1.85436e+02 3.29902e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60110e+04 -1.95888e+03 -2.59394e+05 5.81360e+02 -1.44659e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47158e+04 -8.99436e+04 7.62325e+05 2.92870e+02 -5.18313e+02 Constr. rmsd 2.84947e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22285999 vol min/aver 0.343! load imb.: force 12.7% pme mesh/force 1.094 Step Time 22286000 44572.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45244e+03 2.39973e+04 1.79087e+04 1.81192e+02 3.41632e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62038e+04 -2.18770e+03 -2.59891e+05 6.34458e+02 -1.45284e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51499e+04 -9.01344e+04 7.62426e+05 2.95194e+02 2.45047e+02 Constr. rmsd 2.97556e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22286999 vol min/aver 0.348! load imb.: force 8.8% pme mesh/force 1.080 Step Time 22287000 44574.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47881e+03 2.41874e+04 1.77993e+04 1.72835e+02 3.50773e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63162e+04 -2.13659e+03 -2.59065e+05 6.56000e+02 -1.44083e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51839e+04 -8.88990e+04 7.62516e+05 2.95376e+02 -2.07128e+02 Constr. rmsd 3.06841e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22287999 vol min/aver 0.347! load imb.: force 10.4% pme mesh/force 1.099 Step Time 22288000 44576.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46556e+03 2.42991e+04 1.81320e+04 1.92675e+02 3.32969e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60204e+04 -1.67950e+03 -2.59050e+05 5.91783e+02 -1.43699e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57123e+04 -8.79865e+04 7.62478e+05 2.98204e+02 9.54556e+01 Constr. rmsd 3.03282e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22288999 vol min/aver 0.332! load imb.: force 9.5% pme mesh/force 1.105 Step Time 22289000 44578.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34065e+03 2.46340e+04 1.79392e+04 1.62330e+02 3.42087e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58303e+04 -1.76571e+03 -2.58817e+05 5.95216e+02 -1.43661e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63673e+04 -8.72932e+04 7.62493e+05 3.01710e+02 2.90683e+02 Constr. rmsd 3.02309e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22289999 vol min/aver 0.352! load imb.: force 11.3% pme mesh/force 1.092 Step Time 22290000 44580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40162e+03 2.42867e+04 1.78991e+04 2.03800e+02 3.34542e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59283e+04 -2.50574e+03 -2.58711e+05 6.42197e+02 -1.44510e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52127e+04 -8.92970e+04 7.62454e+05 2.95530e+02 -2.24906e+02 Constr. rmsd 2.95987e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22290999 vol min/aver 0.351! load imb.: force 11.5% pme mesh/force 1.064 Step Time 22291000 44582.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62310e+03 2.43606e+04 1.79245e+04 1.88222e+02 3.48256e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61311e+04 -2.14046e+03 -2.59300e+05 6.24614e+02 -1.44106e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45892e+04 -8.95164e+04 7.62589e+05 2.92193e+02 1.63660e+02 Constr. rmsd 3.00371e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22291999 vol min/aver 0.353! load imb.: force 11.0% pme mesh/force 1.090 Step Time 22292000 44584.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44317e+03 2.47593e+04 1.78647e+04 1.54235e+02 3.41080e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59502e+04 -2.20604e+03 -2.59041e+05 6.07870e+02 -1.44056e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55422e+04 -8.85143e+04 7.62669e+05 2.97294e+02 4.01650e+02 Constr. rmsd 2.94479e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22292999 vol min/aver 0.368! load imb.: force 13.1% pme mesh/force 1.126 Step Time 22293000 44586.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60616e+03 2.42357e+04 1.80157e+04 1.88351e+02 3.40017e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58968e+04 -2.31048e+03 -2.58720e+05 6.36383e+02 -1.44052e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55977e+04 -8.84538e+04 7.62695e+05 2.97591e+02 -1.63719e+01 Constr. rmsd 3.08490e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22293999 vol min/aver 0.347! load imb.: force 9.8% pme mesh/force 1.119 Step Time 22294000 44588.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40472e+03 2.44930e+04 1.79700e+04 2.02114e+02 3.38810e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60257e+04 -2.43887e+03 -2.59055e+05 6.31669e+02 -1.44378e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57027e+04 -8.86754e+04 7.62884e+05 2.98153e+02 -1.37167e+02 Constr. rmsd 3.07942e-06 DD step 22294999 vol min/aver 0.331 load imb.: force 9.3% pme mesh/force 1.073 Step Time 22295000 44590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46089e+03 2.43889e+04 1.79187e+04 1.95124e+02 3.46084e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58368e+04 -2.80089e+03 -2.58248e+05 6.20827e+02 -1.44167e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60887e+04 -8.80783e+04 7.62872e+05 3.00219e+02 8.79596e+01 Constr. rmsd 3.04798e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22295999 vol min/aver 0.340! load imb.: force 10.7% pme mesh/force 1.107 Step Time 22296000 44592.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45328e+03 2.43738e+04 1.79046e+04 1.60257e+02 3.36269e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59658e+04 -2.63215e+03 -2.58419e+05 6.39505e+02 -1.44191e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53739e+04 -8.88170e+04 7.62881e+05 2.96393e+02 -2.53911e+02 Constr. rmsd 3.07606e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22296999 vol min/aver 0.351! load imb.: force 8.6% pme mesh/force 1.135 Step Time 22297000 44594.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57704e+03 2.42770e+04 1.79477e+04 1.49402e+02 3.39199e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57797e+04 -2.31030e+03 -2.58623e+05 6.02593e+02 -1.44208e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51035e+04 -8.91043e+04 7.62976e+05 2.94945e+02 -2.12981e+02 Constr. rmsd 2.94899e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22297999 vol min/aver 0.343! load imb.: force 9.7% pme mesh/force 1.078 Step Time 22298000 44596.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55951e+03 2.43306e+04 1.79456e+04 1.75974e+02 3.33929e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57003e+04 -3.16756e+03 -2.57635e+05 6.37373e+02 -1.44114e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56519e+04 -8.84618e+04 7.62946e+05 2.97881e+02 -1.53148e+02 Constr. rmsd 2.99751e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22298999 vol min/aver 0.354! load imb.: force 11.1% pme mesh/force 1.132 Step Time 22299000 44598.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40374e+03 2.42445e+04 1.80445e+04 1.56784e+02 3.45064e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57993e+04 -2.28900e+03 -2.58579e+05 6.50067e+02 -1.44119e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53902e+04 -8.87288e+04 7.62987e+05 2.96480e+02 4.95007e+01 Constr. rmsd 3.07012e-06 DD step 22299999 vol min/aver 0.356 load imb.: force 10.6% pme mesh/force 1.093 Step Time 22300000 44600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40518e+03 2.44799e+04 1.77962e+04 2.14733e+02 3.39780e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57891e+04 -1.58417e+03 -2.59888e+05 6.37453e+02 -1.44751e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44839e+04 -9.02676e+04 7.63028e+05 2.91629e+02 2.48448e+02 Constr. rmsd 3.09302e-06 DD step 22300999 vol min/aver 0.348 load imb.: force 10.1% pme mesh/force 1.099 Step Time 22301000 44602.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39960e+03 2.45253e+04 1.79799e+04 1.77478e+02 3.47561e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59337e+04 -1.71724e+03 -2.59671e+05 6.35659e+02 -1.44261e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50630e+04 -8.91979e+04 7.63061e+05 2.94729e+02 3.39684e+02 Constr. rmsd 2.92245e-06 DD step 22301999 vol min/aver 0.336 load imb.: force 10.1% pme mesh/force 1.097 Step Time 22302000 44604.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54082e+03 2.40125e+04 1.80158e+04 1.73396e+02 3.52502e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60321e+04 -2.00366e+03 -2.59447e+05 5.99203e+02 -1.44552e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52193e+04 -8.93326e+04 7.63116e+05 2.95566e+02 2.10081e+02 Constr. rmsd 2.95845e-06 DD step 22302999 vol min/aver 0.332 load imb.: force 19.3% pme mesh/force 1.016 Step Time 22303000 44606.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68263e+03 2.42763e+04 1.78845e+04 1.73211e+02 3.36379e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58174e+04 -1.57966e+03 -2.59762e+05 6.20952e+02 -1.44522e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50742e+04 -8.94482e+04 7.63228e+05 2.94789e+02 -6.48780e+01 Constr. rmsd 3.05224e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22303999 vol min/aver 0.352! load imb.: force 10.0% pme mesh/force 1.102 Step Time 22304000 44608.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46963e+03 2.42678e+04 1.78502e+04 1.58085e+02 3.35809e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58654e+04 -1.67520e+03 -2.58687e+05 6.21900e+02 -1.43771e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58160e+04 -8.79554e+04 7.63232e+05 2.98759e+02 4.96424e+02 Constr. rmsd 3.11879e-06 DD step 22304999 vol min/aver 0.351 load imb.: force 9.0% pme mesh/force 1.093 Step Time 22305000 44610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55327e+03 2.47861e+04 1.78973e+04 2.01363e+02 3.47932e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57293e+04 -2.94505e+03 -2.57918e+05 6.07227e+02 -1.43609e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56569e+04 -8.79521e+04 7.63448e+05 2.97908e+02 -1.63682e+02 Constr. rmsd 2.91806e-06 DD step 22305999 vol min/aver 0.347 load imb.: force 7.3% pme mesh/force 1.111 Step Time 22306000 44612.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41613e+03 2.45337e+04 1.78754e+04 1.87452e+02 3.50570e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57137e+04 -2.50782e+03 -2.58514e+05 6.62888e+02 -1.44127e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57011e+04 -8.84262e+04 7.63346e+05 2.98144e+02 5.50760e+02 Constr. rmsd 3.11726e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22306999 vol min/aver 0.349! load imb.: force 9.1% pme mesh/force 1.106 Step Time 22307000 44614.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45165e+03 2.43532e+04 1.79425e+04 2.26514e+02 3.47335e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58448e+04 -2.40886e+03 -2.58837e+05 5.84454e+02 -1.44369e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60114e+04 -8.83574e+04 7.63336e+05 2.99805e+02 -5.42699e+01 Constr. rmsd 3.07317e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22307999 vol min/aver 0.344! load imb.: force 13.8% pme mesh/force 1.098 Step Time 22308000 44616.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64439e+03 2.46336e+04 1.80416e+04 1.80326e+02 3.45084e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56708e+04 -2.15220e+03 -2.58594e+05 6.17846e+02 -1.43507e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59164e+04 -8.75908e+04 7.63398e+05 2.99296e+02 1.56132e+02 Constr. rmsd 3.17726e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22308999 vol min/aver 0.331! load imb.: force 9.8% pme mesh/force 1.060 Step Time 22309000 44618.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61057e+03 2.45570e+04 1.79196e+04 1.57097e+02 3.36432e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55006e+04 -2.60960e+03 -2.58680e+05 6.20185e+02 -1.44561e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56921e+04 -8.88686e+04 7.63431e+05 2.98096e+02 -1.82081e+02 Constr. rmsd 3.04871e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22309999 vol min/aver 0.338! load imb.: force 11.6% pme mesh/force 1.117 Step Time 22310000 44620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67220e+03 2.45269e+04 1.79803e+04 2.39156e+02 3.39329e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55462e+04 -2.25017e+03 -2.58624e+05 6.15636e+02 -1.43900e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52435e+04 -8.86569e+04 7.63326e+05 2.95695e+02 -9.55805e+01 Constr. rmsd 2.88053e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22310999 vol min/aver 0.351! load imb.: force 10.4% pme mesh/force 1.095 Step Time 22311000 44622.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37365e+03 2.47579e+04 1.80833e+04 1.83723e+02 3.44686e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55759e+04 -1.77423e+03 -2.59232e+05 6.77622e+02 -1.43908e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54534e+04 -8.84543e+04 7.63350e+05 2.96818e+02 5.36365e+02 Constr. rmsd 2.95539e-06 DD step 22311999 vol min/aver 0.356 load imb.: force 8.8% pme mesh/force 1.091 Step Time 22312000 44624.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69664e+03 2.46879e+04 1.81043e+04 1.87582e+02 3.47621e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54491e+04 -2.16010e+03 -2.58689e+05 6.35145e+02 -1.43612e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48576e+04 -8.87548e+04 7.63490e+05 2.93630e+02 5.03493e+02 Constr. rmsd 2.94292e-06 DD step 22312999 vol min/aver 0.333 load imb.: force 10.8% pme mesh/force 1.090 Step Time 22313000 44626.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60534e+03 2.45075e+04 1.78882e+04 1.84986e+02 3.48149e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54822e+04 -2.20545e+03 -2.58365e+05 6.59285e+02 -1.43761e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57187e+04 -8.80424e+04 7.63556e+05 2.98239e+02 2.13016e+02 Constr. rmsd 2.95706e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22313999 vol min/aver 0.337! load imb.: force 12.7% pme mesh/force 1.101 Step Time 22314000 44628.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48012e+03 2.45243e+04 1.80263e+04 1.45528e+02 3.55312e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54275e+04 -2.42002e+03 -2.57541e+05 6.49884e+02 -1.43154e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51861e+04 -8.79678e+04 7.63439e+05 2.95388e+02 2.30193e+01 Constr. rmsd 2.87605e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22314999 vol min/aver 0.352! load imb.: force 8.3% pme mesh/force 1.078 Step Time 22315000 44630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56132e+03 2.47006e+04 1.80875e+04 1.89615e+02 3.36068e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55644e+04 -2.59940e+03 -2.57748e+05 6.58553e+02 -1.43225e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57723e+04 -8.74522e+04 7.63502e+05 2.98526e+02 -4.34259e+01 Constr. rmsd 3.00125e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22315999 vol min/aver 0.330! load imb.: force 12.4% pme mesh/force 1.079 Step Time 22316000 44632.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59435e+03 2.44456e+04 1.82473e+04 2.25225e+02 3.57338e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58602e+04 -2.64432e+03 -2.57847e+05 6.13990e+02 -1.42931e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63797e+04 -8.65518e+04 7.63495e+05 3.01776e+02 -1.05661e+02 Constr. rmsd 2.96781e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22316999 vol min/aver 0.336! load imb.: force 9.5% pme mesh/force 1.096 Step Time 22317000 44634.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48774e+03 2.46631e+04 1.80541e+04 2.13820e+02 3.41239e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58377e+04 -3.17116e+03 -2.57249e+05 6.23522e+02 -1.43128e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55301e+04 -8.75982e+04 7.63595e+05 2.97229e+02 2.97470e+01 Constr. rmsd 2.99144e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22317999 vol min/aver 0.343! load imb.: force 10.3% pme mesh/force 1.050 Step Time 22318000 44636.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35184e+03 2.42650e+04 1.79198e+04 1.69127e+02 3.48242e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58288e+04 -2.33536e+03 -2.59100e+05 6.38220e+02 -1.44780e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54103e+04 -8.93700e+04 7.63648e+05 2.96588e+02 2.43169e+02 Constr. rmsd 3.02714e-06 DD step 22318999 vol min/aver 0.337 load imb.: force 7.6% pme mesh/force 1.112 Step Time 22319000 44638.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35743e+03 2.44779e+04 1.80694e+04 1.59019e+02 3.38052e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59340e+04 -1.27142e+03 -2.59882e+05 6.09820e+02 -1.44165e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53413e+04 -8.88238e+04 7.63756e+05 2.96219e+02 -1.22021e+02 Constr. rmsd 3.01506e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22319999 vol min/aver 0.331! load imb.: force 11.5% pme mesh/force 1.072 Step Time 22320000 44640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59594e+03 2.47197e+04 1.80547e+04 1.97947e+02 3.47367e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59066e+04 -2.37668e+03 -2.57706e+05 6.88993e+02 -1.42445e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52196e+04 -8.72258e+04 7.63984e+05 2.95567e+02 6.80530e+01 Constr. rmsd 3.01542e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22320999 vol min/aver 0.335! load imb.: force 8.3% pme mesh/force 1.117 Step Time 22321000 44642.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44841e+03 2.48019e+04 1.80044e+04 2.00042e+02 3.36045e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56176e+04 -2.33896e+03 -2.58041e+05 6.07968e+02 -1.43340e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59570e+04 -8.73825e+04 7.63804e+05 2.99514e+02 -7.83614e+01 Constr. rmsd 3.22408e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22321999 vol min/aver 0.341! load imb.: force 8.5% pme mesh/force 1.081 Step Time 22322000 44644.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32825e+03 2.45236e+04 1.78899e+04 1.69063e+02 3.44211e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57785e+04 -2.47758e+03 -2.58297e+05 6.33251e+02 -1.44010e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56003e+04 -8.84094e+04 7.63676e+05 2.97605e+02 -3.26619e+02 Constr. rmsd 3.17430e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22322999 vol min/aver 0.334! load imb.: force 8.4% pme mesh/force 1.064 Step Time 22323000 44646.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64859e+03 2.43947e+04 1.80688e+04 1.85422e+02 3.41125e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59032e+04 -2.07148e+03 -2.58871e+05 6.64276e+02 -1.43666e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59781e+04 -8.76882e+04 7.64027e+05 2.99627e+02 -1.35000e+02 Constr. rmsd 3.21585e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22323999 vol min/aver 0.325! load imb.: force 10.9% pme mesh/force 1.090 Step Time 22324000 44648.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50147e+03 2.47232e+04 1.81485e+04 2.00678e+02 3.37145e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58893e+04 -2.35643e+03 -2.58238e+05 6.71088e+02 -1.43088e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50630e+04 -8.80253e+04 7.64088e+05 2.94729e+02 -1.40268e+02 Constr. rmsd 3.11589e-06 DD step 22324999 vol min/aver 0.313 load imb.: force 20.9% pme mesh/force 1.024 Step Time 22325000 44650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46712e+03 2.46665e+04 1.79899e+04 2.04848e+02 3.40860e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59902e+04 -2.74994e+03 -2.58825e+05 6.57712e+02 -1.44190e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62712e+04 -8.79192e+04 7.64020e+05 3.01196e+02 -7.34942e+02 Constr. rmsd 2.98204e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22325999 vol min/aver 0.347! load imb.: force 11.1% pme mesh/force 1.083 Step Time 22326000 44652.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62039e+03 2.44729e+04 1.81496e+04 1.64201e+02 3.42323e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58696e+04 -3.20964e+03 -2.57922e+05 6.17111e+02 -1.43814e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52280e+04 -8.85865e+04 7.64169e+05 2.95612e+02 -2.59588e+02 Constr. rmsd 2.97166e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22326999 vol min/aver 0.361! load imb.: force 9.6% pme mesh/force 1.082 Step Time 22327000 44654.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54853e+03 2.43969e+04 1.80747e+04 1.75303e+02 3.40507e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61422e+04 -2.47207e+03 -2.58979e+05 6.26881e+02 -1.44082e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53584e+04 -8.87233e+04 7.64352e+05 2.96310e+02 2.36419e+02 Constr. rmsd 2.90905e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22327999 vol min/aver 0.384! load imb.: force 9.2% pme mesh/force 1.126 Step Time 22328000 44656.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42714e+03 2.38657e+04 1.78944e+04 2.07318e+02 3.47315e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63964e+04 -2.29874e+03 -2.59667e+05 6.29611e+02 -1.45072e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51533e+04 -8.99192e+04 7.64380e+05 2.95212e+02 3.08603e+02 Constr. rmsd 3.00690e-06 DD step 22328999 vol min/aver 0.361 load imb.: force 10.2% pme mesh/force 1.074 Step Time 22329000 44658.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53463e+03 2.43950e+04 1.79678e+04 1.62035e+02 3.53437e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61456e+04 -2.16341e+03 -2.59595e+05 6.18587e+02 -1.44401e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48562e+04 -8.95447e+04 7.64276e+05 2.93622e+02 8.44006e+01 Constr. rmsd 2.96396e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22329999 vol min/aver 0.336! load imb.: force 14.9% pme mesh/force 1.050 Step Time 22330000 44660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69677e+03 2.39498e+04 1.77136e+04 2.16183e+02 3.51664e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63110e+04 -2.30722e+03 -2.59688e+05 6.41704e+02 -1.44950e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51032e+04 -8.98464e+04 7.64280e+05 2.94944e+02 -3.26367e+01 Constr. rmsd 3.18998e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22330999 vol min/aver 0.348! load imb.: force 12.2% pme mesh/force 1.097 Step Time 22331000 44662.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64188e+03 2.42962e+04 1.79782e+04 1.95084e+02 3.48328e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62352e+04 -3.13973e+03 -2.58741e+05 6.50864e+02 -1.44400e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48970e+04 -8.95030e+04 7.64350e+05 2.93840e+02 -2.61274e+02 Constr. rmsd 2.99598e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22331999 vol min/aver 0.351! load imb.: force 9.6% pme mesh/force 1.094 Step Time 22332000 44664.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55645e+03 2.40333e+04 1.77880e+04 1.94026e+02 3.50801e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61222e+04 -2.37935e+03 -2.59577e+05 6.38337e+02 -1.45116e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51108e+04 -9.00054e+04 7.64281e+05 2.94985e+02 -7.65906e+01 Constr. rmsd 2.99398e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22332999 vol min/aver 0.330! load imb.: force 11.9% pme mesh/force 1.124 Step Time 22333000 44666.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47824e+03 2.41168e+04 1.79589e+04 1.50355e+02 3.39222e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59732e+04 -1.97521e+03 -2.59139e+05 6.00898e+02 -1.44444e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53447e+04 -8.90990e+04 7.64292e+05 2.96237e+02 1.51705e+02 Constr. rmsd 2.95654e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22333999 vol min/aver 0.264! load imb.: force 9.6% pme mesh/force 1.078 Step Time 22334000 44668.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61466e+03 2.43628e+04 1.79210e+04 1.95723e+02 3.37481e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61186e+04 -2.79629e+03 -2.58378e+05 6.00847e+02 -1.43986e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58761e+04 -8.81096e+04 7.64411e+05 2.99081e+02 -2.79824e+02 Constr. rmsd 3.01387e-06 DD step 22334999 vol min/aver 0.289 load imb.: force 8.6% pme mesh/force 1.076 Step Time 22335000 44670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49425e+03 2.44499e+04 1.80311e+04 1.84664e+02 3.41566e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62523e+04 -2.75120e+03 -2.58258e+05 6.64269e+02 -1.43517e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52902e+04 -8.82266e+04 7.64334e+05 2.95945e+02 6.49453e+00 Constr. rmsd 3.01640e-06 DD step 22335999 vol min/aver 0.285 load imb.: force 12.8% pme mesh/force 1.110 Step Time 22336000 44672.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39835e+03 2.40622e+04 1.78606e+04 1.57879e+02 3.45869e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64485e+04 -2.61784e+03 -2.58755e+05 6.00771e+02 -1.44386e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59569e+04 -8.84287e+04 7.64334e+05 2.99514e+02 3.45339e+02 Constr. rmsd 3.06679e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22336999 vol min/aver 0.279! load imb.: force 8.2% pme mesh/force 1.091 Step Time 22337000 44674.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58456e+03 2.46172e+04 1.79266e+04 2.10888e+02 3.37228e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61307e+04 -2.71842e+03 -2.57905e+05 6.26846e+02 -1.43154e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53941e+04 -8.77601e+04 7.64376e+05 2.96501e+02 -6.33598e+02 Constr. rmsd 2.91396e-06 DD step 22337999 vol min/aver 0.274 load imb.: force 10.7% pme mesh/force 1.085 Step Time 22338000 44676.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63889e+03 2.43879e+04 1.79837e+04 1.78183e+02 3.49702e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59462e+04 -2.24544e+03 -2.57845e+05 6.16154e+02 -1.42843e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56506e+04 -8.71921e+04 7.64317e+05 2.97874e+02 1.59257e+02 Constr. rmsd 3.13484e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22338999 vol min/aver 0.244! load imb.: force 15.6% pme mesh/force 1.051 Step Time 22339000 44678.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54424e+03 2.44893e+04 1.79064e+04 2.10957e+02 3.40312e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60933e+04 -2.61225e+03 -2.58114e+05 6.52986e+02 -1.43426e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54854e+04 -8.79406e+04 7.64487e+05 2.96990e+02 -2.72867e+02 Constr. rmsd 2.98517e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22339999 vol min/aver 0.271! load imb.: force 13.0% pme mesh/force 1.113 Step Time 22340000 44680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60710e+03 2.41860e+04 1.78504e+04 1.67301e+02 3.43252e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60863e+04 -2.99694e+03 -2.57841e+05 6.67766e+02 -1.43840e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56153e+04 -8.82250e+04 7.64506e+05 2.97685e+02 -3.67449e+02 Constr. rmsd 3.00264e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22340999 vol min/aver 0.253! load imb.: force 10.1% pme mesh/force 1.127 Step Time 22341000 44682.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50535e+03 2.44570e+04 1.78593e+04 1.78707e+02 3.38847e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60579e+04 -2.11598e+03 -2.59134e+05 6.46137e+02 -1.44157e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54294e+04 -8.87275e+04 7.64637e+05 2.96690e+02 2.80581e+02 Constr. rmsd 3.00649e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22341999 vol min/aver 0.275! load imb.: force 10.2% pme mesh/force 1.107 Step Time 22342000 44684.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50828e+03 2.43687e+04 1.79320e+04 1.79599e+02 3.44185e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59263e+04 -2.16443e+03 -2.58939e+05 6.33189e+02 -1.44114e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51212e+04 -8.89926e+04 7.64746e+05 2.95041e+02 -4.67303e+02 Constr. rmsd 3.01048e-06 DD step 22342999 vol min/aver 0.258 load imb.: force 9.8% pme mesh/force 1.089 Step Time 22343000 44686.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53775e+03 2.45322e+04 1.81210e+04 1.76175e+02 3.42073e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59027e+04 -1.96019e+03 -2.59378e+05 5.83975e+02 -1.44064e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50093e+04 -8.90545e+04 7.64811e+05 2.94441e+02 4.41835e+01 Constr. rmsd 3.17270e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22343999 vol min/aver 0.277! load imb.: force 10.6% pme mesh/force 1.071 Step Time 22344000 44688.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62107e+03 2.44886e+04 1.80494e+04 1.85241e+02 3.43373e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59224e+04 -2.28312e+03 -2.59068e+05 6.49219e+02 -1.44001e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56089e+04 -8.83921e+04 7.64885e+05 2.97651e+02 4.29527e+02 Constr. rmsd 3.01610e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22344999 vol min/aver 0.279! load imb.: force 13.1% pme mesh/force 1.068 Step Time 22345000 44690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39011e+03 2.40643e+04 1.78733e+04 1.90244e+02 3.40570e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58594e+04 -2.46694e+03 -2.59003e+05 6.40342e+02 -1.45047e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56778e+04 -8.93689e+04 7.64848e+05 2.98019e+02 2.44300e+02 Constr. rmsd 3.05806e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22345999 vol min/aver 0.269! load imb.: force 9.9% pme mesh/force 1.111 Step Time 22346000 44692.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57735e+03 2.45304e+04 1.80465e+04 1.97592e+02 3.42603e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58008e+04 -2.51286e+03 -2.58301e+05 6.19940e+02 -1.43616e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57015e+04 -8.79140e+04 7.64889e+05 2.98146e+02 -9.74614e+01 Constr. rmsd 2.98764e-06 DD step 22346999 vol min/aver 0.286 load imb.: force 12.2% pme mesh/force 1.083 Step Time 22347000 44694.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58085e+03 2.44641e+04 1.80070e+04 2.11557e+02 3.43637e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61198e+04 -2.61471e+03 -2.58360e+05 6.20481e+02 -1.43535e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49007e+04 -8.86340e+04 7.64960e+05 2.93860e+02 -3.36603e+01 Constr. rmsd 2.97760e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22347999 vol min/aver 0.301! load imb.: force 10.6% pme mesh/force 1.104 Step Time 22348000 44696.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72273e+03 2.39799e+04 1.79630e+04 1.58367e+02 3.42279e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60898e+04 -1.85568e+03 -2.59343e+05 6.22957e+02 -1.44239e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55472e+04 -8.86917e+04 7.64890e+05 2.97320e+02 1.84615e+01 Constr. rmsd 2.92766e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22348999 vol min/aver 0.295! load imb.: force 8.9% pme mesh/force 1.101 Step Time 22349000 44698.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38781e+03 2.38468e+04 1.80571e+04 2.05468e+02 3.39973e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60975e+04 -2.31399e+03 -2.59134e+05 6.26708e+02 -1.44826e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47859e+04 -9.00405e+04 7.64760e+05 2.93246e+02 -1.21274e+02 Constr. rmsd 2.97900e-06 DD step 22349999 vol min/aver 0.302 load imb.: force 9.2% pme mesh/force 1.117 Step Time 22350000 44700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53115e+03 2.43383e+04 1.80448e+04 1.86605e+02 3.45478e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59217e+04 -2.21830e+03 -2.59202e+05 6.31988e+02 -1.44311e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54521e+04 -8.88592e+04 7.64940e+05 2.96812e+02 -5.53131e+01 Constr. rmsd 3.00386e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22350999 vol min/aver 0.289! load imb.: force 9.6% pme mesh/force 1.102 Step Time 22351000 44702.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51713e+03 2.44728e+04 1.80500e+04 1.92476e+02 3.46533e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61057e+04 -1.74533e+03 -2.59716e+05 6.35169e+02 -1.44023e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49484e+04 -8.90743e+04 7.64980e+05 2.94115e+02 1.24840e+02 Constr. rmsd 3.04388e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22351999 vol min/aver 0.297! load imb.: force 9.7% pme mesh/force 1.091 Step Time 22352000 44704.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28075e+03 2.44462e+04 1.78960e+04 2.01039e+02 3.43755e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59789e+04 -2.06710e+03 -2.59352e+05 6.17510e+02 -1.44562e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60963e+04 -8.84654e+04 7.65042e+05 3.00259e+02 2.96042e+02 Constr. rmsd 3.09209e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22352999 vol min/aver 0.289! load imb.: force 9.3% pme mesh/force 1.105 Step Time 22353000 44706.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65035e+03 2.43439e+04 1.79347e+04 2.00291e+02 3.45996e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61250e+04 -2.47743e+03 -2.58150e+05 6.10219e+02 -1.43303e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51355e+04 -8.81672e+04 7.65066e+05 2.95117e+02 -1.88529e+02 Constr. rmsd 3.01215e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22353999 vol min/aver 0.301! load imb.: force 10.7% pme mesh/force 1.096 Step Time 22354000 44708.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45787e+03 2.43510e+04 1.79006e+04 2.42323e+02 3.38419e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60217e+04 -1.76483e+03 -2.59263e+05 6.25708e+02 -1.44044e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51224e+04 -8.89218e+04 7.64983e+05 2.95047e+02 -6.48810e+01 Constr. rmsd 3.07179e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22354999 vol min/aver 0.292! load imb.: force 9.8% pme mesh/force 1.108 Step Time 22355000 44710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54519e+03 2.40647e+04 1.76269e+04 2.18585e+02 3.58833e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62134e+04 -2.00590e+03 -2.59154e+05 6.24675e+02 -1.44278e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48348e+04 -8.94430e+04 7.64987e+05 2.93507e+02 1.56112e+00 Constr. rmsd 3.04606e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22355999 vol min/aver 0.286! load imb.: force 8.9% pme mesh/force 1.106 Step Time 22356000 44712.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55593e+03 2.38190e+04 1.78799e+04 1.71344e+02 3.35875e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61826e+04 -1.51631e+03 -2.59490e+05 6.39372e+02 -1.44400e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47470e+04 -8.96529e+04 7.65122e+05 2.93037e+02 8.91618e+00 Constr. rmsd 3.06187e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22356999 vol min/aver 0.277! load imb.: force 11.4% pme mesh/force 1.081 Step Time 22357000 44714.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65978e+03 2.41689e+04 1.79317e+04 1.78377e+02 3.42428e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63537e+04 -2.34886e+03 -2.59549e+05 6.34776e+02 -1.44546e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51666e+04 -8.93796e+04 7.65090e+05 2.95283e+02 -3.57256e+02 Constr. rmsd 2.85099e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22357999 vol min/aver 0.294! load imb.: force 12.6% pme mesh/force 1.104 Step Time 22358000 44716.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22337e+03 2.43344e+04 1.77718e+04 1.91411e+02 3.45019e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60759e+04 -1.97166e+03 -2.59309e+05 6.29912e+02 -1.44603e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50506e+04 -8.95526e+04 7.65080e+05 2.94663e+02 4.99326e+02 Constr. rmsd 2.90459e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22358999 vol min/aver 0.262! load imb.: force 12.0% pme mesh/force 1.069 Step Time 22359000 44718.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36852e+03 2.41842e+04 1.77434e+04 1.71620e+02 3.33527e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60910e+04 -1.71214e+03 -2.59332e+05 6.28308e+02 -1.44522e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48013e+04 -8.97207e+04 7.65186e+05 2.93328e+02 -2.59875e+02 Constr. rmsd 2.91868e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22359999 vol min/aver 0.288! load imb.: force 9.6% pme mesh/force 1.079 Step Time 22360000 44720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54683e+03 2.43071e+04 1.79189e+04 1.63684e+02 3.24565e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59731e+04 -2.44487e+03 -2.58149e+05 6.16673e+02 -1.43822e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53274e+04 -8.84942e+04 7.65177e+05 2.96144e+02 -8.79168e+01 Constr. rmsd 3.10975e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22360999 vol min/aver 0.282! load imb.: force 11.6% pme mesh/force 1.080 Step Time 22361000 44722.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45956e+03 2.43862e+04 1.78997e+04 1.55042e+02 3.44411e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59908e+04 -3.02676e+03 -2.58001e+05 6.36906e+02 -1.44056e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52248e+04 -8.88308e+04 7.65301e+05 2.95595e+02 -7.07371e+02 Constr. rmsd 2.90266e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22361999 vol min/aver 0.289! load imb.: force 8.5% pme mesh/force 1.088 Step Time 22362000 44724.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45246e+03 2.42860e+04 1.78434e+04 1.95872e+02 3.51858e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60155e+04 -2.33089e+03 -2.58371e+05 6.91705e+02 -1.43698e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54052e+04 -8.82927e+04 7.65438e+05 2.96561e+02 4.04173e+02 Constr. rmsd 3.02263e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22362999 vol min/aver 0.289! load imb.: force 9.7% pme mesh/force 1.097 Step Time 22363000 44726.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38949e+03 2.48101e+04 1.78422e+04 2.29217e+02 3.33598e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59656e+04 -2.60536e+03 -2.58430e+05 6.34982e+02 -1.43828e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54922e+04 -8.83356e+04 7.65434e+05 2.97026e+02 -3.08807e+02 Constr. rmsd 2.99783e-06 DD step 22363999 vol min/aver 0.284 load imb.: force 11.4% pme mesh/force 1.060 Step Time 22364000 44728.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55829e+03 2.51325e+04 1.77781e+04 1.30319e+02 3.36593e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60546e+04 -2.34949e+03 -2.57659e+05 6.86171e+02 -1.42303e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58911e+04 -8.64118e+04 7.65487e+05 2.99161e+02 4.25128e+02 Constr. rmsd 3.08606e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22364999 vol min/aver 0.287! load imb.: force 10.1% pme mesh/force 1.064 Step Time 22365000 44730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34210e+03 2.47696e+04 1.78940e+04 2.35748e+02 3.44606e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60600e+04 -2.55285e+03 -2.58660e+05 6.23038e+02 -1.43842e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61554e+04 -8.76867e+04 7.65589e+05 3.00576e+02 -1.41034e+02 Constr. rmsd 3.01428e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22365999 vol min/aver 0.301! load imb.: force 9.2% pme mesh/force 1.059 Step Time 22366000 44732.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30268e+03 2.49933e+04 1.77927e+04 1.94734e+02 3.41329e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56669e+04 -2.15687e+03 -2.59068e+05 6.46272e+02 -1.44216e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53909e+04 -8.88246e+04 7.65654e+05 2.96484e+02 -2.14233e+02 Constr. rmsd 2.96856e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22366999 vol min/aver 0.279! load imb.: force 10.1% pme mesh/force 1.090 Step Time 22367000 44734.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44569e+03 2.47229e+04 1.78141e+04 1.88461e+02 3.31754e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60537e+04 -2.89587e+03 -2.58223e+05 6.63819e+02 -1.43913e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56375e+04 -8.82756e+04 7.65623e+05 2.97804e+02 -2.64694e+02 Constr. rmsd 2.96651e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22367999 vol min/aver 0.283! load imb.: force 12.0% pme mesh/force 1.073 Step Time 22368000 44736.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56528e+03 2.43511e+04 1.78851e+04 1.70049e+02 3.43291e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59823e+04 -2.11495e+03 -2.58810e+05 6.33973e+02 -1.43904e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56789e+04 -8.82251e+04 7.65813e+05 2.98026e+02 4.53355e+02 Constr. rmsd 3.04466e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22368999 vol min/aver 0.280! load imb.: force 11.8% pme mesh/force 1.052 Step Time 22369000 44738.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57442e+03 2.46457e+04 1.79558e+04 2.00372e+02 3.43522e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57663e+04 -1.93133e+03 -2.58719e+05 6.15780e+02 -1.43457e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59273e+04 -8.75297e+04 7.65734e+05 2.99355e+02 8.06864e+00 Constr. rmsd 2.96074e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22369999 vol min/aver 0.279! load imb.: force 12.6% pme mesh/force 1.051 Step Time 22370000 44740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45158e+03 2.37300e+04 1.77914e+04 2.09843e+02 3.41675e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57098e+04 -2.61982e+03 -2.58531e+05 6.49194e+02 -1.45192e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51147e+04 -9.00774e+04 7.65661e+05 2.95005e+02 -4.44492e+01 Constr. rmsd 2.98367e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22370999 vol min/aver 0.280! load imb.: force 13.5% pme mesh/force 1.042 Step Time 22371000 44742.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51429e+03 2.41790e+04 1.79607e+04 2.12310e+02 3.52103e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58255e+04 -1.94072e+03 -2.59595e+05 6.11609e+02 -1.44711e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52561e+04 -8.94549e+04 7.65721e+05 2.95762e+02 -9.74898e+01 Constr. rmsd 2.90149e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22371999 vol min/aver 0.275! load imb.: force 15.7% pme mesh/force 1.113 Step Time 22372000 44744.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68032e+03 2.39651e+04 1.77587e+04 1.72089e+02 3.37384e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57974e+04 -2.25450e+03 -2.58915e+05 6.10678e+02 -1.44811e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50381e+04 -8.97729e+04 7.65757e+05 2.94596e+02 -8.66893e+02 Constr. rmsd 3.00516e-06 DD step 22372999 vol min/aver 0.269 load imb.: force 10.6% pme mesh/force 1.109 Step Time 22373000 44746.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54308e+03 2.40852e+04 1.78669e+04 1.94329e+02 3.49164e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58459e+04 -2.23713e+03 -2.59210e+05 6.11587e+02 -1.44809e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55882e+04 -8.92205e+04 7.65873e+05 2.97540e+02 -2.96225e+01 Constr. rmsd 2.96923e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22373999 vol min/aver 0.276! load imb.: force 12.2% pme mesh/force 1.037 Step Time 22374000 44748.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46027e+03 2.41539e+04 1.77973e+04 1.76734e+02 3.31294e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56256e+04 -2.12829e+03 -2.59570e+05 6.07107e+02 -1.45565e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57396e+04 -8.98252e+04 7.65915e+05 2.98350e+02 -2.59474e+02 Constr. rmsd 2.89760e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22374999 vol min/aver 0.294! load imb.: force 10.1% pme mesh/force 1.073 Step Time 22375000 44750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44098e+03 2.40978e+04 1.79149e+04 1.53331e+02 3.43953e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58041e+04 -1.74824e+03 -2.59346e+05 5.92955e+02 -1.44651e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51272e+04 -8.95236e+04 7.65995e+05 2.95072e+02 8.84323e+01 Constr. rmsd 2.95241e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22375999 vol min/aver 0.298! load imb.: force 14.6% pme mesh/force 1.052 Step Time 22376000 44752.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63465e+03 2.41048e+04 1.77496e+04 1.93489e+02 3.45578e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60766e+04 -1.99375e+03 -2.59232e+05 6.08803e+02 -1.44402e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51028e+04 -8.92994e+04 7.65987e+05 2.94942e+02 5.73020e+02 Constr. rmsd 2.91493e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22376999 vol min/aver 0.307! load imb.: force 12.6% pme mesh/force 1.113 Step Time 22377000 44754.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54319e+03 2.45974e+04 1.79637e+04 1.83443e+02 3.40661e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58850e+04 -2.41383e+03 -2.58396e+05 5.79167e+02 -1.43652e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48138e+04 -8.88377e+04 7.66084e+05 2.93395e+02 1.55704e+02 Constr. rmsd 2.95480e-06 DD step 22377999 vol min/aver 0.310 load imb.: force 9.2% pme mesh/force 1.105 Step Time 22378000 44756.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40012e+03 2.43826e+04 1.80019e+04 1.90742e+02 3.46647e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61497e+04 -2.12015e+03 -2.59318e+05 6.56314e+02 -1.44190e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47319e+04 -8.94584e+04 7.66145e+05 2.92957e+02 -1.45516e+01 Constr. rmsd 2.97404e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 22378999 vol min/aver 0.285! load imb.: force 15.3% pme mesh/force 1.047 Step Time 22379000 44758.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46544e+03 2.44188e+04 1.78126e+04 1.89851e+02 3.41499e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59162e+04 -1.92503e+03 -2.58939e+05 6.33492e+02 -1.44012e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49162e+04 -8.90961e+04 7.66046e+05 2.93943e+02 6.45244e+01 Constr. rmsd 2.87094e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22379999 vol min/aver 0.294! load imb.: force 11.0% pme mesh/force 1.082 Step Time 22380000 44760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54923e+03 2.45346e+04 1.80806e+04 1.80799e+02 3.54653e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59597e+04 -1.44920e+03 -2.60034e+05 5.99875e+02 -1.44032e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51852e+04 -8.88468e+04 7.66030e+05 2.95383e+02 2.69125e+02 Constr. rmsd 2.98854e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22380999 vol min/aver 0.303! load imb.: force 9.3% pme mesh/force 1.079 Step Time 22381000 44762.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54393e+03 2.39592e+04 1.78433e+04 1.76261e+02 3.36329e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58210e+04 -2.08840e+03 -2.59143e+05 6.54264e+02 -1.44870e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50736e+04 -8.97961e+04 7.66149e+05 2.94785e+02 -5.47369e+01 Constr. rmsd 3.04505e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22381999 vol min/aver 0.310! load imb.: force 9.4% pme mesh/force 1.094 Step Time 22382000 44764.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59427e+03 2.41578e+04 1.80610e+04 2.13737e+02 3.40622e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58296e+04 -1.83706e+03 -2.59912e+05 6.12872e+02 -1.44873e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49371e+04 -8.99360e+04 7.66236e+05 2.94055e+02 -2.46472e+02 Constr. rmsd 2.91074e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22382999 vol min/aver 0.301! load imb.: force 9.5% pme mesh/force 1.091 Step Time 22383000 44766.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35413e+03 2.45792e+04 1.78807e+04 1.81472e+02 3.40234e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60961e+04 -2.99631e+03 -2.57949e+05 6.22265e+02 -1.43830e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46255e+04 -8.92040e+04 7.66257e+05 2.92387e+02 -3.61356e+02 Constr. rmsd 3.02622e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22383999 vol min/aver 0.297! load imb.: force 11.0% pme mesh/force 1.085 Step Time 22384000 44768.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38156e+03 2.46344e+04 1.79452e+04 1.47423e+02 3.51948e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61295e+04 -2.86449e+03 -2.58395e+05 6.21996e+02 -1.43880e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48693e+04 -8.90103e+04 7.66233e+05 2.93692e+02 -2.67978e+02 Constr. rmsd 2.87016e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22384999 vol min/aver 0.286! load imb.: force 10.8% pme mesh/force 1.087 Step Time 22385000 44770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43494e+03 2.40630e+04 1.79860e+04 2.05517e+02 3.36382e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57718e+04 -2.24925e+03 -2.59250e+05 6.18483e+02 -1.45056e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44968e+04 -9.05591e+04 7.66285e+05 2.91698e+02 -4.71080e+02 Constr. rmsd 2.88650e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22385999 vol min/aver 0.302! load imb.: force 12.0% pme mesh/force 1.064 Step Time 22386000 44772.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57791e+03 2.38927e+04 1.79910e+04 1.75793e+02 3.37597e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58940e+04 -1.81974e+03 -2.59999e+05 6.23678e+02 -1.45288e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45676e+04 -9.07201e+04 7.66376e+05 2.92077e+02 -3.67018e+02 Constr. rmsd 2.87510e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 22386999 vol min/aver 0.318! load imb.: force 11.8% pme mesh/force 1.090 Step Time 22387000 44774.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41538e+03 2.43823e+04 1.79132e+04 1.96307e+02 3.35375e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58340e+04 -2.48217e+03 -2.59340e+05 6.20344e+02 -1.45107e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45392e+04 -9.05676e+04 7.66428e+05 2.91925e+02 -5.10026e+02 Constr. rmsd 3.04142e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22387999 vol min/aver 0.300! load imb.: force 12.0% pme mesh/force 1.049 Step Time 22388000 44776.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60538e+03 2.44893e+04 1.79415e+04 1.41232e+02 3.37744e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62231e+04 -1.93951e+03 -2.59282e+05 6.22929e+02 -1.43820e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48696e+04 -8.89507e+04 7.66459e+05 2.93694e+02 -2.94718e+01 Constr. rmsd 2.89619e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 22388999 vol min/aver 0.288! load imb.: force 12.7% pme mesh/force 1.102 Step Time 22389000 44778.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39206e+03 2.43249e+04 1.78626e+04 1.65577e+02 3.50394e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58413e+04 -2.09922e+03 -2.59207e+05 6.29467e+02 -1.44586e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49882e+04 -8.95978e+04 7.66380e+05 2.94329e+02 -2.96953e+01 Constr. rmsd 2.92135e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22389999 vol min/aver 0.288! load imb.: force 8.8% pme mesh/force 1.100 Step Time 22390000 44780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53925e+03 2.40907e+04 1.79032e+04 1.90581e+02 3.31521e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60043e+04 -2.22413e+03 -2.58950e+05 5.95191e+02 -1.44536e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51070e+04 -8.94288e+04 7.66359e+05 2.94964e+02 -7.31868e+02 Constr. rmsd 2.94266e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22390999 vol min/aver 0.280! load imb.: force 11.7% pme mesh/force 1.099 Step Time 22391000 44782.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55961e+03 2.46520e+04 1.79683e+04 1.91270e+02 3.38216e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59151e+04 -1.31908e+03 -2.59834e+05 6.35478e+02 -1.43849e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51338e+04 -8.87151e+04 7.66418e+05 2.95108e+02 2.14232e+02 Constr. rmsd 2.94233e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22391999 vol min/aver 0.288! load imb.: force 10.5% pme mesh/force 1.086 Step Time 22392000 44784.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56661e+03 2.44824e+04 1.79577e+04 1.71416e+02 3.45603e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59025e+04 -2.53660e+03 -2.58385e+05 6.47553e+02 -1.43737e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56739e+04 -8.80630e+04 7.66420e+05 2.97999e+02 -2.13401e+02 Constr. rmsd 3.07538e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22392999 vol min/aver 0.271! load imb.: force 8.9% pme mesh/force 1.080 Step Time 22393000 44786.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52805e+03 2.45176e+04 1.78330e+04 1.94975e+02 3.43681e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62296e+04 -2.20461e+03 -2.58242e+05 5.71076e+02 -1.43135e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57028e+04 -8.74323e+04 7.66610e+05 2.98153e+02 3.67907e+02 Constr. rmsd 3.05637e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22393999 vol min/aver 0.260! load imb.: force 12.4% pme mesh/force 1.081 Step Time 22394000 44788.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30378e+03 2.42507e+04 1.78510e+04 1.79263e+02 3.39712e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61124e+04 -1.95257e+03 -2.58970e+05 6.41505e+02 -1.44187e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53623e+04 -8.88249e+04 7.66542e+05 2.96331e+02 5.80813e+01 Constr. rmsd 2.99262e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22394999 vol min/aver 0.269! load imb.: force 11.7% pme mesh/force 1.060 Step Time 22395000 44790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37865e+03 2.37146e+04 1.79109e+04 2.06510e+02 3.36529e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59053e+04 -2.47186e+03 -2.58854e+05 6.61413e+02 -1.45184e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60657e+04 -8.91178e+04 7.66674e+05 3.00096e+02 -6.19647e+02 Constr. rmsd 3.13886e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22395999 vol min/aver 0.284! load imb.: force 11.8% pme mesh/force 1.056 Step Time 22396000 44792.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43300e+03 2.44904e+04 1.81410e+04 1.86898e+02 3.40578e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58735e+04 -2.10734e+03 -2.59238e+05 5.96784e+02 -1.44218e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51542e+04 -8.90641e+04 7.66863e+05 2.95217e+02 1.25891e+02 Constr. rmsd 3.07737e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22396999 vol min/aver 0.261! load imb.: force 9.0% pme mesh/force 1.108 Step Time 22397000 44794.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50376e+03 2.46121e+04 1.79993e+04 1.61122e+02 3.37377e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58207e+04 -1.94367e+03 -2.59596e+05 6.17385e+02 -1.44451e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48354e+04 -8.96158e+04 7.66822e+05 2.93510e+02 2.17836e+02 Constr. rmsd 2.95315e-06 DD step 22397999 vol min/aver 0.265 load imb.: force 12.9% pme mesh/force 1.122 Step Time 22398000 44796.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60876e+03 2.48763e+04 1.79474e+04 1.89320e+02 3.33555e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57796e+04 -2.17344e+03 -2.58601e+05 6.28447e+02 -1.43409e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48795e+04 -8.85296e+04 7.66795e+05 2.93747e+02 -4.36072e+01 Constr. rmsd 3.06387e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22398999 vol min/aver 0.272! load imb.: force 10.6% pme mesh/force 1.134 Step Time 22399000 44798.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41360e+03 2.45266e+04 1.79434e+04 2.03234e+02 3.47233e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57315e+04 -1.29249e+03 -2.59247e+05 6.00032e+02 -1.43649e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55935e+04 -8.80554e+04 7.66684e+05 2.97568e+02 3.09620e+02 Constr. rmsd 2.98780e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22399999 vol min/aver 0.267! load imb.: force 10.3% pme mesh/force 1.090 Step Time 22400000 44800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55033e+03 2.46910e+04 1.80560e+04 2.02685e+02 3.36730e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58463e+04 -2.58759e+03 -2.58303e+05 6.74395e+02 -1.43503e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55352e+04 -8.79676e+04 7.66673e+05 2.97256e+02 -3.01837e+02 Constr. rmsd 2.98044e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 22400999 vol min/aver 0.288! load imb.: force 9.8% pme mesh/force 1.104 Step Time 22401000 44802.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58174e+03 2.44068e+04 1.80063e+04 2.11110e+02 3.52313e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60657e+04 -2.04224e+03 -2.58845e+05 6.47465e+02 -1.43445e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53434e+04 -8.81012e+04 7.66818e+05 2.96230e+02 -3.46903e-01 Constr. rmsd 2.94769e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22401999 vol min/aver 0.281! load imb.: force 9.8% pme mesh/force 1.101 Step Time 22402000 44804.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69696e+03 2.46592e+04 1.80719e+04 1.55158e+02 3.42454e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57840e+04 -2.12408e+03 -2.58803e+05 6.58735e+02 -1.43476e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49315e+04 -8.85449e+04 7.66825e+05 2.94025e+02 -4.96272e+02 Constr. rmsd 2.98270e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22402999 vol min/aver 0.306! load imb.: force 10.0% pme mesh/force 1.102 Step Time 22403000 44806.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43790e+03 2.45009e+04 1.79012e+04 1.72353e+02 3.43508e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58436e+04 -2.94016e+03 -2.57698e+05 6.18563e+02 -1.43729e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53383e+04 -8.83905e+04 7.66747e+05 2.96202e+02 -4.08143e+01 Constr. rmsd 3.03761e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22403999 vol min/aver 0.283! load imb.: force 9.8% pme mesh/force 1.092 Step Time 22404000 44808.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50356e+03 2.47868e+04 1.80255e+04 1.45701e+02 3.33044e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57194e+04 -2.48897e+03 -2.58415e+05 6.08765e+02 -1.43784e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53100e+04 -8.84735e+04 7.66838e+05 2.96051e+02 -3.65089e+02 Constr. rmsd 2.84123e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22404999 vol min/aver 0.270! load imb.: force 8.1% pme mesh/force 1.086 Step Time 22405000 44810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63422e+03 2.45546e+04 1.78839e+04 1.88635e+02 3.39089e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57338e+04 -2.41584e+03 -2.58233e+05 6.52171e+02 -1.43611e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59055e+04 -8.77055e+04 7.66832e+05 2.99238e+02 -1.29085e+02 Constr. rmsd 3.08563e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22405999 vol min/aver 0.274! load imb.: force 10.2% pme mesh/force 1.080 Step Time 22406000 44812.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50029e+03 2.42191e+04 1.79002e+04 2.12860e+02 3.32359e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55707e+04 -2.81628e+03 -2.57453e+05 6.23910e+02 -1.43919e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49227e+04 -8.89963e+04 7.66864e+05 2.93978e+02 -1.34633e+02 Constr. rmsd 2.94340e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22406999 vol min/aver 0.279! load imb.: force 9.1% pme mesh/force 1.109 Step Time 22407000 44814.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42035e+03 2.43781e+04 1.78462e+04 1.78346e+02 3.43257e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57406e+04 -1.90195e+03 -2.58133e+05 6.91064e+02 -1.43348e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55772e+04 -8.77705e+04 7.66906e+05 2.97481e+02 2.92231e+02 Constr. rmsd 2.95083e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22407999 vol min/aver 0.290! load imb.: force 11.6% pme mesh/force 1.085 Step Time 22408000 44816.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59436e+03 2.40503e+04 1.79239e+04 1.73048e+02 3.35786e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56842e+04 -2.03532e+03 -2.58654e+05 6.32700e+02 -1.44273e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50688e+04 -8.92045e+04 7.67109e+05 2.94760e+02 -1.33270e+02 Constr. rmsd 3.07826e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22408999 vol min/aver 0.289! load imb.: force 12.4% pme mesh/force 1.065 Step Time 22409000 44818.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53157e+03 2.47570e+04 1.79604e+04 1.75223e+02 3.40499e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58250e+04 -3.21524e+03 -2.57618e+05 6.26559e+02 -1.43553e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54353e+04 -8.81175e+04 7.67141e+05 2.96721e+02 -4.56175e+02 Constr. rmsd 2.95526e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22409999 vol min/aver 0.304! load imb.: force 10.3% pme mesh/force 1.115 Step Time 22410000 44820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34326e+03 2.41576e+04 1.78535e+04 1.63441e+02 3.47553e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58791e+04 -1.86194e+03 -2.59745e+05 6.32471e+02 -1.45102e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52070e+04 -8.98951e+04 7.67199e+05 2.95499e+02 2.02896e+02 Constr. rmsd 2.97948e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22410999 vol min/aver 0.266! load imb.: force 18.5% pme mesh/force 1.035 Step Time 22411000 44822.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55748e+03 2.44428e+04 1.79734e+04 2.02469e+02 3.35927e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57438e+04 -2.05620e+03 -2.58875e+05 6.37338e+02 -1.44015e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47359e+04 -8.92788e+04 7.67200e+05 2.92978e+02 -3.58623e+02 Constr. rmsd 3.02155e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22411999 vol min/aver 0.270! load imb.: force 11.3% pme mesh/force 1.060 Step Time 22412000 44824.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68382e+03 2.42514e+04 1.80321e+04 1.94616e+02 3.42699e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58985e+04 -1.84649e+03 -2.58791e+05 6.34072e+02 -1.43516e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46332e+04 -8.88825e+04 7.67124e+05 2.92429e+02 -1.65713e+02 Constr. rmsd 2.93392e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22412999 vol min/aver 0.276! load imb.: force 12.1% pme mesh/force 1.084 Step Time 22413000 44826.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60019e+03 2.44712e+04 1.78270e+04 1.75187e+02 3.31126e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59728e+04 -1.65018e+03 -2.59365e+05 6.59845e+02 -1.43997e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50840e+04 -8.89134e+04 7.67222e+05 2.94841e+02 -1.54487e+02 Constr. rmsd 2.88921e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 22413999 vol min/aver 0.280! load imb.: force 11.4% pme mesh/force 1.088 Step Time 22414000 44828.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50674e+03 2.45331e+04 1.80130e+04 1.89932e+02 3.36282e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59299e+04 -2.35509e+03 -2.58549e+05 6.37520e+02 -1.43731e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52684e+04 -8.84623e+04 7.67286e+05 2.95828e+02 -1.03867e+02 Constr. rmsd 3.04209e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22414999 vol min/aver 0.289! load imb.: force 12.5% pme mesh/force 1.051 Step Time 22415000 44830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42774e+03 2.47078e+04 1.79077e+04 1.81999e+02 3.33975e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57943e+04 -2.20523e+03 -2.59035e+05 6.19777e+02 -1.44262e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55037e+04 -8.87578e+04 7.67394e+05 2.97088e+02 -2.48050e+02 Constr. rmsd 3.03867e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22415999 vol min/aver 0.283! load imb.: force 11.0% pme mesh/force 1.078 Step Time 22416000 44832.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57236e+03 2.41724e+04 1.78687e+04 1.93788e+02 3.40573e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59443e+04 -7.89035e+02 -2.60492e+05 6.47094e+02 -1.44477e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51046e+04 -8.93723e+04 7.67513e+05 2.94952e+02 1.66359e+02 Constr. rmsd 2.93293e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22416999 vol min/aver 0.272! load imb.: force 12.7% pme mesh/force 1.084 Step Time 22417000 44834.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46993e+03 2.42619e+04 1.81559e+04 1.77019e+02 3.44338e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59546e+04 -3.04574e+03 -2.58479e+05 6.27702e+02 -1.44435e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54044e+04 -8.90303e+04 7.67578e+05 2.96556e+02 -2.93205e+01 Constr. rmsd 3.00675e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22417999 vol min/aver 0.292! load imb.: force 9.2% pme mesh/force 1.069 Step Time 22418000 44836.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48649e+03 2.45524e+04 1.79715e+04 1.52407e+02 3.45605e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60541e+04 -2.47428e+03 -2.58890e+05 6.83668e+02 -1.44007e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50403e+04 -8.89671e+04 7.67787e+05 2.94607e+02 -3.77142e+01 Constr. rmsd 2.96978e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22418999 vol min/aver 0.290! load imb.: force 10.9% pme mesh/force 1.092 Step Time 22419000 44838.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60126e+03 2.43519e+04 1.80539e+04 1.86265e+02 3.44677e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59803e+04 -2.59231e+03 -2.58438e+05 6.04338e+02 -1.43805e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52203e+04 -8.85849e+04 7.67805e+05 2.95571e+02 4.13604e+02 Constr. rmsd 2.83757e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22419999 vol min/aver 0.286! load imb.: force 9.1% pme mesh/force 1.068 Step Time 22420000 44840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59423e+03 2.42563e+04 1.80404e+04 1.55871e+02 3.38777e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60041e+04 -2.60896e+03 -2.58772e+05 6.26146e+02 -1.44317e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57880e+04 -8.85286e+04 7.67685e+05 2.98610e+02 -3.64118e+02 Constr. rmsd 3.17276e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22420999 vol min/aver 0.293! load imb.: force 10.0% pme mesh/force 1.111 Step Time 22421000 44842.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51388e+03 2.44272e+04 1.81365e+04 1.95399e+02 3.44832e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58976e+04 -1.90446e+03 -2.59257e+05 6.63597e+02 -1.43879e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52767e+04 -8.86024e+04 7.67487e+05 2.95873e+02 8.25960e+01 Constr. rmsd 3.05631e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 22421999 vol min/aver 0.291! load imb.: force 9.3% pme mesh/force 1.074 Step Time 22422000 44844.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51428e+03 2.42348e+04 1.78498e+04 1.83415e+02 3.39332e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60479e+04 -2.18395e+03 -2.58744e+05 6.46026e+02 -1.44059e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47060e+04 -8.93526e+04 7.67545e+05 2.92818e+02 -2.22475e+02 Constr. rmsd 2.89016e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 22422999 vol min/aver 0.286! load imb.: force 9.5% pme mesh/force 1.106 Step Time 22423000 44846.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46160e+03 2.45402e+04 1.78923e+04 2.01618e+02 3.34175e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57245e+04 -1.49361e+03 -2.59137e+05 6.27187e+02 -1.43841e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56001e+04 -8.82412e+04 7.67590e+05 2.97604e+02 2.87725e+02 Constr. rmsd 3.02672e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 22423999 vol min/aver 0.291! load imb.: force 12.9% pme mesh/force 1.083 Step Time 22424000 44848.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57716e+03 2.46899e+04 1.79023e+04 1.83816e+02 3.29486e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58708e+04 -2.18161e+03 -2.58009e+05 6.26089e+02 -1.43046e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53445e+04 -8.77014e+04 7.67754e+05 2.96236e+02 -4.29868e+02 Constr. rmsd 3.10046e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 22424999 vol min/aver 0.286! load imb.: force 10.4% pme mesh/force 1.083 Step Time 22425000 44850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37520e+03 2.42470e+04 1.78492e+04 2.05157e+02 3.47757e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60493e+04 -2.27572e+03 -2.58713e+05 6.08456e+02 -1.44177e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53642e+04 -8.88127e+04 7.67506e+05 2.96341e+02 -1.80335e+02 Constr. rmsd 2.98082e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22425999 vol min/aver 0.280! load imb.: force 13.8% pme mesh/force 1.075 Step Time 22426000 44852.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70209e+03 2.47901e+04 1.79677e+04 1.69028e+02 3.35230e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59533e+04 -1.89055e+03 -2.59204e+05 6.72514e+02 -1.43487e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55376e+04 -8.79497e+04 7.67770e+05 2.97269e+02 -3.44525e+02 Constr. rmsd 2.96857e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 22426999 vol min/aver 0.263! load imb.: force 7.2% pme mesh/force 1.122 Step Time 22427000 44854.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60940e+03 2.44100e+04 1.77662e+04 2.05352e+02 3.48071e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58620e+04 -2.50750e+03 -2.58277e+05 6.35255e+02 -1.43815e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48457e+04 -8.89698e+04 7.67665e+05 2.93566e+02 8.44757e+00 Constr. rmsd 3.03067e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22427999 vol min/aver 0.266! load imb.: force 13.0% pme mesh/force 1.077 Step Time 22428000 44856.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52991e+03 2.41299e+04 1.78480e+04 1.71060e+02 3.42601e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57636e+04 -1.92660e+03 -2.58660e+05 6.45413e+02 -1.44072e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54866e+04 -8.85858e+04 7.67770e+05 2.96996e+02 4.31056e+01 Constr. rmsd 3.20120e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 22428999 vol min/aver 0.278! load imb.: force 12.9% pme mesh/force 1.080 Step Time 22429000 44858.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63114e+03 2.45281e+04 1.80428e+04 1.92137e+02 3.32624e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58252e+04 -2.71003e+03 -2.58271e+05 7.00985e+02 -1.43735e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56360e+04 -8.80988e+04 7.67987e+05 2.97796e+02 -4.74922e+02 Constr. rmsd 3.13712e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22429999 vol min/aver 0.272! load imb.: force 13.9% pme mesh/force 1.060 Step Time 22430000 44860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56874e+03 2.45453e+04 1.81271e+04 1.98407e+02 3.45729e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59737e+04 -2.55163e+03 -2.58725e+05 6.25051e+02 -1.43781e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52056e+04 -8.85754e+04 7.67977e+05 2.95492e+02 -2.14985e+02 Constr. rmsd 3.07869e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22430999 vol min/aver 0.263! load imb.: force 9.2% pme mesh/force 1.081 Step Time 22431000 44862.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49184e+03 2.51103e+04 1.78888e+04 2.04303e+02 3.39754e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59549e+04 -1.65365e+03 -2.58958e+05 6.49205e+02 -1.42915e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60974e+04 -8.68177e+04 7.67979e+05 3.00265e+02 1.23156e+02 Constr. rmsd 3.08478e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22431999 vol min/aver 0.279! load imb.: force 11.2% pme mesh/force 1.068 Step Time 22432000 44864.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56416e+03 2.48009e+04 1.80584e+04 1.90194e+02 3.45589e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58487e+04 -2.15436e+03 -2.58327e+05 6.33461e+02 -1.42930e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59018e+04 -8.70283e+04 7.67961e+05 2.99219e+02 -1.12495e+02 Constr. rmsd 2.99169e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 22432999 vol min/aver 0.276! load imb.: force 9.3% pme mesh/force 1.076 Step Time 22433000 44866.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48627e+03 2.46439e+04 1.80446e+04 1.47077e+02 3.40524e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59860e+04 -2.01014e+03 -2.58656e+05 6.30689e+02 -1.43322e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56011e+04 -8.77210e+04 7.67912e+05 2.97609e+02 -3.23642e+02 Constr. rmsd 3.00983e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 22433999 vol min/aver 0.270! load imb.: force 9.6% pme mesh/force 1.092 Step Time 22434000 44868.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55037e+03 2.43236e+04 1.80928e+04 1.83106e+02 3.41563e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60798e+04 -2.18339e+03 -2.57803e+05 6.57623e+02 -1.42683e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56020e+04 -8.70810e+04 7.67796e+05 2.97614e+02 -1.49182e+02 Constr. rmsd 3.03888e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22434999 vol min/aver 0.272! load imb.: force 8.6% pme mesh/force 1.118 Step Time 22435000 44870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49475e+03 2.45571e+04 1.78648e+04 2.38622e+02 3.40399e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59599e+04 -1.93907e+03 -2.58899e+05 6.34384e+02 -1.43684e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56373e+04 -8.80470e+04 7.67982e+05 2.97803e+02 -2.35857e+01 Constr. rmsd 3.06584e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22435999 vol min/aver 0.277! load imb.: force 11.2% pme mesh/force 1.096 Step Time 22436000 44872.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63661e+03 2.41374e+04 1.79420e+04 1.81009e+02 3.43439e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61145e+04 -2.39244e+03 -2.59360e+05 6.62011e+02 -1.44644e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44044e+04 -9.02401e+04 7.68052e+05 2.91203e+02 -2.38387e+02 Constr. rmsd 2.95798e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22436999 vol min/aver 0.278! load imb.: force 9.0% pme mesh/force 1.089 Step Time 22437000 44874.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29488e+03 2.41895e+04 1.79859e+04 1.84358e+02 3.56782e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60170e+04 -1.89109e+03 -2.59091e+05 6.74682e+02 -1.44068e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50607e+04 -8.90074e+04 7.68135e+05 2.94716e+02 5.54296e+02 Constr. rmsd 3.08804e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22437999 vol min/aver 0.278! load imb.: force 7.8% pme mesh/force 1.101 Step Time 22438000 44876.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44734e+03 2.42077e+04 1.80348e+04 1.62537e+02 3.40552e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58927e+04 -1.43538e+03 -2.59891e+05 6.17081e+02 -1.44559e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53017e+04 -8.92570e+04 7.68057e+05 2.96007e+02 -3.95564e+02 Constr. rmsd 2.97784e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22438999 vol min/aver 0.303! load imb.: force 10.6% pme mesh/force 1.074 Step Time 22439000 44878.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42102e+03 2.40429e+04 1.80147e+04 1.72857e+02 3.51266e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61910e+04 -2.02323e+03 -2.59049e+05 6.60115e+02 -1.44057e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48974e+04 -8.91599e+04 7.68235e+05 2.93842e+02 4.48476e+01 Constr. rmsd 3.04349e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22439999 vol min/aver 0.293! load imb.: force 9.9% pme mesh/force 1.098 Step Time 22440000 44880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47742e+03 2.45852e+04 1.79477e+04 1.96036e+02 3.53027e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58016e+04 -2.05960e+03 -2.58872e+05 6.30655e+02 -1.43763e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59561e+04 -8.78068e+04 7.68340e+05 2.99509e+02 9.68273e+01 Constr. rmsd 3.02637e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22440999 vol min/aver 0.284! load imb.: force 10.6% pme mesh/force 1.136 Step Time 22441000 44882.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65830e+03 2.43814e+04 1.80276e+04 1.74626e+02 3.42927e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60391e+04 -2.22924e+03 -2.58753e+05 6.06118e+02 -1.43665e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51839e+04 -8.84816e+04 7.68193e+05 2.95376e+02 2.69629e+02 Constr. rmsd 2.85049e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22441999 vol min/aver 0.289! load imb.: force 10.5% pme mesh/force 1.085 Step Time 22442000 44884.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44977e+03 2.42931e+04 1.79746e+04 2.14276e+02 3.37330e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62780e+04 -2.13766e+03 -2.59087e+05 6.10422e+02 -1.44031e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54730e+04 -8.85583e+04 7.68355e+05 2.96923e+02 -4.88726e+02 Constr. rmsd 3.04942e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22442999 vol min/aver 0.271! load imb.: force 13.9% pme mesh/force 1.055 Step Time 22443000 44886.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53735e+03 2.46486e+04 1.78208e+04 1.67483e+02 3.40778e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61239e+04 -2.04732e+03 -2.58972e+05 6.21665e+02 -1.43691e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59354e+04 -8.77560e+04 7.68333e+05 2.99398e+02 -2.26471e+02 Constr. rmsd 3.13885e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22443999 vol min/aver 0.313! load imb.: force 14.4% pme mesh/force 1.080 Step Time 22444000 44888.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53106e+03 2.48167e+04 1.78435e+04 2.04134e+02 3.46166e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60616e+04 -2.38332e+03 -2.58220e+05 6.48154e+02 -1.43037e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59558e+04 -8.70812e+04 7.68364e+05 2.99507e+02 -4.90105e+02 Constr. rmsd 3.14956e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22444999 vol min/aver 0.299! load imb.: force 10.7% pme mesh/force 1.093 Step Time 22445000 44890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46722e+03 2.45055e+04 1.79480e+04 1.75134e+02 3.39760e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55630e+04 -2.30802e+03 -2.58210e+05 6.24833e+02 -1.43837e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55262e+04 -8.83103e+04 7.68605e+05 2.97208e+02 2.23576e+01 Constr. rmsd 3.07995e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22445999 vol min/aver 0.300! load imb.: force 9.3% pme mesh/force 1.077 Step Time 22446000 44892.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57872e+03 2.42449e+04 1.78692e+04 1.81262e+02 3.35514e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56915e+04 -2.66027e+03 -2.58516e+05 6.26423e+02 -1.44629e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56339e+04 -8.89948e+04 7.68561e+05 2.97785e+02 1.94229e+01 Constr. rmsd 2.98038e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22446999 vol min/aver 0.316! load imb.: force 8.1% pme mesh/force 1.057 Step Time 22447000 44894.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39673e+03 2.46113e+04 1.77524e+04 1.41504e+02 3.46958e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58102e+04 -2.06333e+03 -2.58943e+05 6.58252e+02 -1.44166e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50048e+04 -8.91614e+04 7.68631e+05 2.94417e+02 4.91975e+02 Constr. rmsd 2.98691e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22447999 vol min/aver 0.309! load imb.: force 9.2% pme mesh/force 1.047 Step Time 22448000 44896.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48377e+03 2.43348e+04 1.78490e+04 1.65896e+02 3.43178e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60263e+04 -1.90071e+03 -2.59348e+05 5.91958e+02 -1.44366e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51626e+04 -8.92030e+04 7.68696e+05 2.95262e+02 5.45890e+01 Constr. rmsd 3.12626e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22448999 vol min/aver 0.294! load imb.: force 12.3% pme mesh/force 1.067 Step Time 22449000 44898.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50308e+03 2.40810e+04 1.81204e+04 2.11484e+02 3.54619e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59939e+04 -2.63939e+03 -2.58035e+05 5.81102e+02 -1.43638e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52942e+04 -8.83433e+04 7.68604e+05 2.95966e+02 -1.10117e+02 Constr. rmsd 3.04287e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22449999 vol min/aver 0.290! load imb.: force 11.0% pme mesh/force 1.063 Step Time 22450000 44900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44193e+03 2.43406e+04 1.78192e+04 1.70407e+02 3.31494e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59479e+04 -2.74138e+03 -2.58035e+05 6.36417e+02 -1.44105e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53244e+04 -8.87810e+04 7.68651e+05 2.96128e+02 -5.33365e+02 Constr. rmsd 2.97860e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22450999 vol min/aver 0.292! load imb.: force 11.3% pme mesh/force 1.039 Step Time 22451000 44902.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29250e+03 2.42043e+04 1.79109e+04 1.70983e+02 3.35213e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57841e+04 -1.86576e+03 -2.59229e+05 6.13471e+02 -1.44766e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54898e+04 -8.92764e+04 7.68765e+05 2.97013e+02 1.51462e+02 Constr. rmsd 2.92052e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22451999 vol min/aver 0.309! load imb.: force 9.0% pme mesh/force 1.074 Step Time 22452000 44904.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36168e+03 2.38217e+04 1.78547e+04 1.59104e+02 3.43729e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61559e+04 -2.24963e+03 -2.59348e+05 6.57604e+02 -1.45149e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52071e+04 -8.99420e+04 7.68817e+05 2.95500e+02 1.21259e+02 Constr. rmsd 3.04091e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22452999 vol min/aver 0.323! load imb.: force 9.3% pme mesh/force 1.068 Step Time 22453000 44906.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42956e+03 2.44376e+04 1.77248e+04 2.21361e+02 3.48865e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61569e+04 -2.37559e+03 -2.59247e+05 6.86413e+02 -1.44477e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54064e+04 -8.90706e+04 7.68985e+05 2.96567e+02 -4.17717e+01 Constr. rmsd 2.95412e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22453999 vol min/aver 0.301! load imb.: force 9.3% pme mesh/force 1.071 Step Time 22454000 44908.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48943e+03 2.45325e+04 1.76909e+04 1.84699e+02 3.34637e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58907e+04 -2.28722e+03 -2.58722e+05 6.60173e+02 -1.44215e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57704e+04 -8.84445e+04 7.68888e+05 2.98515e+02 -1.87579e+02 Constr. rmsd 3.08365e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22454999 vol min/aver 0.287! load imb.: force 13.2% pme mesh/force 1.076 Step Time 22455000 44910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52175e+03 2.45870e+04 1.79249e+04 1.82197e+02 3.51766e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57407e+04 -2.45300e+03 -2.58282e+05 6.25235e+02 -1.43636e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57706e+04 -8.78650e+04 7.69170e+05 2.98516e+02 1.96742e+02 Constr. rmsd 3.05205e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22455999 vol min/aver 0.284! load imb.: force 11.0% pme mesh/force 1.098 Step Time 22456000 44912.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70544e+03 2.42544e+04 1.79287e+04 1.78018e+02 3.40231e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57986e+04 -2.26711e+03 -2.58638e+05 6.63398e+02 -1.43975e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54648e+04 -8.85098e+04 7.69179e+05 2.96879e+02 2.77224e+02 Constr. rmsd 3.06595e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22456999 vol min/aver 0.316! load imb.: force 11.5% pme mesh/force 1.041 Step Time 22457000 44914.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56441e+03 2.43189e+04 1.80276e+04 1.91518e+02 3.35728e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57447e+04 -2.15532e+03 -2.59256e+05 6.45722e+02 -1.44561e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53795e+04 -8.91815e+04 7.69293e+05 2.96423e+02 1.03756e+02 Constr. rmsd 2.97859e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22457999 vol min/aver 0.318! load imb.: force 12.0% pme mesh/force 1.043 Step Time 22458000 44916.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58215e+03 2.41941e+04 1.79950e+04 1.85129e+02 3.38090e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58856e+04 -2.67764e+03 -2.58441e+05 6.88305e+02 -1.44208e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60817e+04 -8.81261e+04 7.69150e+05 3.00181e+02 -2.24866e+02 Constr. rmsd 3.04197e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22458999 vol min/aver 0.320! load imb.: force 9.9% pme mesh/force 1.065 Step Time 22459000 44918.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43314e+03 2.38733e+04 1.79900e+04 1.78190e+02 3.44619e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61064e+04 -2.27111e+03 -2.58884e+05 6.55343e+02 -1.44472e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48693e+04 -8.96030e+04 7.69098e+05 2.93692e+02 -1.51426e+02 Constr. rmsd 2.95274e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22459999 vol min/aver 0.291! load imb.: force 10.6% pme mesh/force 1.071 Step Time 22460000 44920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41236e+03 2.40066e+04 1.80179e+04 1.90597e+02 3.47043e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55275e+04 -1.89778e+03 -2.58944e+05 6.01543e+02 -1.44615e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61663e+04 -8.84484e+04 7.69089e+05 3.00634e+02 -1.98004e+01 Constr. rmsd 2.96670e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22460999 vol min/aver 0.304! load imb.: force 8.4% pme mesh/force 1.064 Step Time 22461000 44922.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66408e+03 2.42595e+04 1.80149e+04 1.97049e+02 3.50891e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58748e+04 -2.31829e+03 -2.58451e+05 6.21658e+02 -1.43629e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51648e+04 -8.84638e+04 7.69140e+05 2.95274e+02 -4.00851e+01 Constr. rmsd 2.95602e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22461999 vol min/aver 0.299! load imb.: force 9.2% pme mesh/force 1.086 Step Time 22462000 44924.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51352e+03 2.45761e+04 1.82275e+04 1.91573e+02 3.42946e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57225e+04 -2.44401e+03 -2.58257e+05 6.55026e+02 -1.43385e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55005e+04 -8.78846e+04 7.69173e+05 2.97070e+02 -2.63712e+02 Constr. rmsd 2.95706e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22462999 vol min/aver 0.299! load imb.: force 10.7% pme mesh/force 1.102 Step Time 22463000 44926.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23388e+03 2.40865e+04 1.81655e+04 2.00367e+02 3.54571e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58385e+04 -2.32094e+03 -2.58039e+05 6.58463e+02 -1.43631e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55199e+04 -8.81109e+04 7.69220e+05 2.97174e+02 2.03449e+02 Constr. rmsd 2.99368e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22463999 vol min/aver 0.313! load imb.: force 11.5% pme mesh/force 1.103 Step Time 22464000 44928.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49166e+03 2.43880e+04 1.81271e+04 1.69056e+02 3.46482e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59866e+04 -2.63118e+03 -2.57757e+05 6.69919e+02 -1.43091e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54418e+04 -8.76493e+04 7.69338e+05 2.96756e+02 3.34181e+02 Constr. rmsd 3.07034e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 22464999 vol min/aver 0.307! load imb.: force 9.3% pme mesh/force 1.059 Step Time 22465000 44930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50288e+03 2.49737e+04 1.79220e+04 1.97876e+02 3.47605e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54836e+04 -2.21696e+03 -2.57818e+05 6.70052e+02 -1.42808e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61111e+04 -8.66974e+04 7.69348e+05 3.00339e+02 1.43084e+02 Constr. rmsd 2.97307e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22465999 vol min/aver 0.301! load imb.: force 11.0% pme mesh/force 1.108 Step Time 22466000 44932.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53167e+03 2.44322e+04 1.80040e+04 1.79504e+02 3.31250e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58244e+04 -2.18609e+03 -2.58562e+05 5.91922e+02 -1.43872e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49497e+04 -8.89220e+04 7.69416e+05 2.94123e+02 -4.09576e+02 Constr. rmsd 2.84151e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22466999 vol min/aver 0.280! load imb.: force 11.5% pme mesh/force 1.157 Step Time 22467000 44934.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45219e+03 2.44735e+04 1.78523e+04 2.01728e+02 3.44184e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57845e+04 -2.41739e+03 -2.58984e+05 6.16458e+02 -1.44579e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47867e+04 -8.97926e+04 7.69415e+05 2.93250e+02 -5.02559e+01 Constr. rmsd 2.90969e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22467999 vol min/aver 0.308! load imb.: force 7.6% pme mesh/force 1.130 Step Time 22468000 44936.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48612e+03 2.42124e+04 1.79568e+04 1.86629e+02 3.44024e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60357e+04 -1.99724e+03 -2.58789e+05 5.99349e+02 -1.43869e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55264e+04 -8.83426e+04 7.69503e+05 2.97209e+02 -1.25039e+01 Constr. rmsd 3.01489e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22468999 vol min/aver 0.310! load imb.: force 11.2% pme mesh/force 1.103 Step Time 22469000 44938.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59136e+03 2.45049e+04 1.78778e+04 1.35692e+02 3.38319e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57558e+04 -2.36039e+03 -2.57851e+05 6.11085e+02 -1.43351e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53303e+04 -8.80211e+04 7.69447e+05 2.96160e+02 -4.34779e+02 Constr. rmsd 3.06445e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22469999 vol min/aver 0.302! load imb.: force 12.0% pme mesh/force 1.043 Step Time 22470000 44940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46261e+03 2.43303e+04 1.79770e+04 2.04778e+02 3.51656e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59939e+04 -2.20642e+03 -2.59092e+05 6.78175e+02 -1.44136e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58366e+04 -8.82989e+04 7.69758e+05 2.98870e+02 1.32634e+02 Constr. rmsd 3.06777e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22470999 vol min/aver 0.309! load imb.: force 13.1% pme mesh/force 1.108 Step Time 22471000 44942.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49520e+03 2.47450e+04 1.79237e+04 2.10759e+02 3.47237e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57195e+04 -2.17904e+03 -2.58820e+05 6.40429e+02 -1.43793e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57745e+04 -8.80180e+04 7.69666e+05 2.98537e+02 -1.33331e+01 Constr. rmsd 2.91590e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22471999 vol min/aver 0.313! load imb.: force 12.1% pme mesh/force 1.098 Step Time 22472000 44944.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48113e+03 2.42242e+04 1.77641e+04 1.74184e+02 3.51362e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57804e+04 -2.16102e+03 -2.58457e+05 6.38105e+02 -1.44042e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58679e+04 -8.81741e+04 7.69607e+05 2.99037e+02 2.26218e+02 Constr. rmsd 3.07830e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22472999 vol min/aver 0.287! load imb.: force 12.6% pme mesh/force 1.122 Step Time 22473000 44946.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55361e+03 2.42236e+04 1.79322e+04 1.79761e+02 3.32892e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57872e+04 -2.49365e+03 -2.57727e+05 6.05988e+02 -1.43610e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52629e+04 -8.83469e+04 7.69583e+05 2.95799e+02 3.45390e+01 Constr. rmsd 3.03214e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22473999 vol min/aver 0.294! load imb.: force 11.8% pme mesh/force 1.135 Step Time 22474000 44948.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51031e+03 2.49223e+04 1.77593e+04 2.11784e+02 3.34326e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58005e+04 -2.56413e+03 -2.58438e+05 6.37602e+02 -1.43817e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58690e+04 -8.79477e+04 7.69516e+05 2.99043e+02 -4.03838e+02 Constr. rmsd 3.10287e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22474999 vol min/aver 0.301! load imb.: force 9.8% pme mesh/force 1.124 Step Time 22475000 44950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61515e+03 2.43788e+04 1.78947e+04 2.04433e+02 3.41103e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58940e+04 -2.60555e+03 -2.57391e+05 6.39677e+02 -1.42959e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56863e+04 -8.72727e+04 7.69585e+05 2.98065e+02 -5.56163e+02 Constr. rmsd 3.08172e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22475999 vol min/aver 0.296! load imb.: force 11.1% pme mesh/force 1.061 Step Time 22476000 44952.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57056e+03 2.47177e+04 1.78221e+04 1.92330e+02 3.36877e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59701e+04 -2.20961e+03 -2.58240e+05 6.17273e+02 -1.43191e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58234e+04 -8.73674e+04 7.69732e+05 2.98799e+02 5.96191e+00 Constr. rmsd 3.02080e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22476999 vol min/aver 0.305! load imb.: force 10.4% pme mesh/force 1.087 Step Time 22477000 44954.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52814e+03 2.42574e+04 1.78517e+04 1.94815e+02 3.45859e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59229e+04 -2.80580e+03 -2.57880e+05 6.52436e+02 -1.43819e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48248e+04 -8.89945e+04 7.69658e+05 2.93454e+02 -3.07893e+02 Constr. rmsd 3.11627e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22477999 vol min/aver 0.291! load imb.: force 12.1% pme mesh/force 1.056 Step Time 22478000 44956.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57322e+03 2.42756e+04 1.77545e+04 1.74482e+02 3.34695e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59041e+04 -2.56970e+03 -2.58393e+05 6.68139e+02 -1.44265e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53456e+04 -8.89198e+04 7.69879e+05 2.96241e+02 -1.30810e+02 Constr. rmsd 2.93318e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22478999 vol min/aver 0.301! load imb.: force 9.9% pme mesh/force 1.096 Step Time 22479000 44958.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45453e+03 2.45367e+04 1.78719e+04 1.67600e+02 3.41494e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61464e+04 -2.75916e+03 -2.58800e+05 5.94389e+02 -1.44372e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53826e+04 -8.89897e+04 7.70052e+05 2.96440e+02 -2.88366e+02 Constr. rmsd 2.93291e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22479999 vol min/aver 0.306! load imb.: force 12.2% pme mesh/force 1.053 Step Time 22480000 44960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58345e+03 2.43904e+04 1.80350e+04 2.01039e+02 3.50765e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62256e+04 -2.08609e+03 -2.58736e+05 6.00255e+02 -1.43279e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50711e+04 -8.82076e+04 7.70230e+05 2.94772e+02 1.28346e+02 Constr. rmsd 2.88395e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22480999 vol min/aver 0.336! load imb.: force 9.9% pme mesh/force 1.093 Step Time 22481000 44962.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41391e+03 2.44739e+04 1.82120e+04 1.85339e+02 3.46705e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59843e+04 -1.78632e+03 -2.58987e+05 6.61845e+02 -1.43375e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52019e+04 -8.81729e+04 7.70114e+05 2.95472e+02 6.85820e+02 Constr. rmsd 2.88371e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22481999 vol min/aver 0.307! load imb.: force 11.0% pme mesh/force 1.090 Step Time 22482000 44964.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45041e+03 2.47295e+04 1.80718e+04 2.01661e+02 3.41780e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57516e+04 -1.50128e+03 -2.58474e+05 5.99705e+02 -1.42753e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59071e+04 -8.68457e+04 7.69971e+05 2.99247e+02 2.57239e+02 Constr. rmsd 2.91023e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22482999 vol min/aver 0.307! load imb.: force 12.6% pme mesh/force 1.081 Step Time 22483000 44966.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57765e+03 2.41710e+04 1.79455e+04 1.98587e+02 3.40011e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61087e+04 -2.15080e+03 -2.59096e+05 5.99166e+02 -1.44246e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53670e+04 -8.88789e+04 7.70010e+05 2.96356e+02 4.68831e+01 Constr. rmsd 2.92720e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22483999 vol min/aver 0.301! load imb.: force 11.8% pme mesh/force 1.136 Step Time 22484000 44968.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46027e+03 2.42851e+04 1.80089e+04 1.92114e+02 3.51448e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59797e+04 -2.01890e+03 -2.59060e+05 6.25171e+02 -1.44013e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55267e+04 -8.84861e+04 7.70086e+05 2.97211e+02 5.86142e+02 Constr. rmsd 3.02548e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22484999 vol min/aver 0.314! load imb.: force 10.8% pme mesh/force 1.102 Step Time 22485000 44970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44718e+03 2.45522e+04 1.81306e+04 2.21492e+02 3.39569e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60187e+04 -1.39019e+03 -2.60246e+05 6.07409e+02 -1.44263e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50889e+04 -8.91738e+04 7.70193e+05 2.94868e+02 3.09190e+01 Constr. rmsd 3.00295e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 22485999 vol min/aver 0.289! load imb.: force 12.2% pme mesh/force 1.082 Step Time 22486000 44972.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41816e+03 2.43674e+04 1.79421e+04 1.73745e+02 3.36899e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59768e+04 -2.23816e+03 -2.59068e+05 6.33646e+02 -1.44425e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54843e+04 -8.89410e+04 7.70139e+05 2.96984e+02 6.74482e+01 Constr. rmsd 2.97844e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22486999 vol min/aver 0.297! load imb.: force 11.7% pme mesh/force 1.095 Step Time 22487000 44974.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48892e+03 2.45804e+04 1.80786e+04 2.11999e+02 3.55981e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59329e+04 -2.25881e+03 -2.58274e+05 6.32846e+02 -1.43047e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46102e+04 -8.84369e+04 7.70235e+05 2.92305e+02 4.87960e+02 Constr. rmsd 2.97758e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22487999 vol min/aver 0.294! load imb.: force 10.2% pme mesh/force 1.140 Step Time 22488000 44976.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38546e+03 2.46569e+04 1.80941e+04 1.80970e+02 3.41874e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58860e+04 -2.03123e+03 -2.59378e+05 6.50290e+02 -1.44136e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55381e+04 -8.85984e+04 7.70078e+05 2.97272e+02 -2.21783e+02 Constr. rmsd 3.15132e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22488999 vol min/aver 0.278! load imb.: force 9.0% pme mesh/force 1.109 Step Time 22489000 44978.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55050e+03 2.44588e+04 1.81015e+04 1.67358e+02 3.40775e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60170e+04 -1.65959e+03 -2.59359e+05 5.96477e+02 -1.43719e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52874e+04 -8.84319e+04 7.70169e+05 2.95930e+02 -2.24964e+01 Constr. rmsd 2.96992e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22489999 vol min/aver 0.278! load imb.: force 9.5% pme mesh/force 1.128 Step Time 22490000 44980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53254e+03 2.42265e+04 1.79639e+04 2.02116e+02 3.50200e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59761e+04 -2.04786e+03 -2.59088e+05 6.15813e+02 -1.44117e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46776e+04 -8.94392e+04 7.70169e+05 2.92666e+02 8.22171e+01 Constr. rmsd 2.97949e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22490999 vol min/aver 0.281! load imb.: force 11.4% pme mesh/force 1.096 Step Time 22491000 44982.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52122e+03 2.43680e+04 1.79771e+04 1.75974e+02 3.40495e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59692e+04 -1.63832e+03 -2.59681e+05 5.88771e+02 -1.44314e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46654e+04 -8.96489e+04 7.70277e+05 2.92601e+02 -3.58153e+02 Constr. rmsd 3.07490e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22491999 vol min/aver 0.280! load imb.: force 12.6% pme mesh/force 1.097 Step Time 22492000 44984.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67169e+03 2.41652e+04 1.79341e+04 1.83618e+02 3.51077e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59824e+04 -2.55339e+03 -2.58776e+05 6.35079e+02 -1.44246e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47126e+04 -8.95336e+04 7.70441e+05 2.92853e+02 7.15294e+01 Constr. rmsd 2.84307e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22492999 vol min/aver 0.285! load imb.: force 17.1% pme mesh/force 1.148 Step Time 22493000 44986.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59192e+03 2.41033e+04 1.79733e+04 1.76293e+02 3.39121e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57564e+04 -2.19921e+03 -2.58865e+05 6.85648e+02 -1.44387e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52068e+04 -8.91798e+04 7.70434e+05 2.95499e+02 4.00001e+01 Constr. rmsd 3.02712e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22493999 vol min/aver 0.287! load imb.: force 12.0% pme mesh/force 1.104 Step Time 22494000 44988.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53973e+03 2.43819e+04 1.80237e+04 2.00162e+02 3.41144e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62111e+04 -1.94473e+03 -2.59419e+05 6.55967e+02 -1.43939e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48141e+04 -8.91253e+04 7.70366e+05 2.93396e+02 3.05403e+02 Constr. rmsd 3.07075e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22494999 vol min/aver 0.270! load imb.: force 9.6% pme mesh/force 1.101 Step Time 22495000 44990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62345e+03 2.38558e+04 1.79677e+04 2.17058e+02 3.44451e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59716e+04 -2.48453e+03 -2.58491e+05 6.37088e+02 -1.44259e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49157e+04 -8.93430e+04 7.70370e+05 2.93940e+02 -2.23509e+02 Constr. rmsd 3.02827e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22495999 vol min/aver 0.275! load imb.: force 10.6% pme mesh/force 1.081 Step Time 22496000 44992.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45009e+03 2.43350e+04 1.78715e+04 2.03511e+02 3.43300e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59741e+04 -1.91992e+03 -2.59219e+05 6.15025e+02 -1.44257e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58336e+04 -8.84234e+04 7.70535e+05 2.98853e+02 2.18189e+02 Constr. rmsd 3.02215e-06 DD step 22496999 vol min/aver 0.279 load imb.: force 13.4% pme mesh/force 1.057 Step Time 22497000 44994.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55574e+03 2.42892e+04 1.80228e+04 1.75591e+02 3.44994e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60218e+04 -2.57278e+03 -2.58588e+05 6.16505e+02 -1.44029e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51939e+04 -8.88350e+04 7.70651e+05 2.95430e+02 -1.95574e+02 Constr. rmsd 3.04136e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22497999 vol min/aver 0.283! load imb.: force 11.1% pme mesh/force 1.059 Step Time 22498000 44996.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67749e+03 2.43012e+04 1.78317e+04 1.66817e+02 3.38456e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61569e+04 -2.56907e+03 -2.58565e+05 6.00399e+02 -1.44015e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53570e+04 -8.86584e+04 7.70560e+05 2.96303e+02 -5.24825e+01 Constr. rmsd 3.03718e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22498999 vol min/aver 0.274! load imb.: force 8.4% pme mesh/force 1.130 Step Time 22499000 44998.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61871e+03 2.40102e+04 1.78608e+04 1.59594e+02 3.46579e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60740e+04 -2.30358e+03 -2.59111e+05 6.38376e+02 -1.44587e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49891e+04 -8.95980e+04 7.70647e+05 2.94333e+02 1.15489e+02 Constr. rmsd 2.85544e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22499999 vol min/aver 0.283! load imb.: force 10.4% pme mesh/force 1.095 Step Time 22500000 45000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24389e+03 2.43045e+04 1.77688e+04 2.04248e+02 3.41722e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60126e+04 -1.29124e+03 -2.59703e+05 6.09022e+02 -1.44433e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49901e+04 -8.94434e+04 7.70691e+05 2.94338e+02 1.05059e+03 Constr. rmsd 3.03165e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22500999 vol min/aver 0.283! load imb.: force 10.8% pme mesh/force 1.055 Step Time 22501000 45002.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39248e+03 2.40947e+04 1.78147e+04 1.98904e+02 3.41515e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59544e+04 -2.37273e+03 -2.58904e+05 6.39688e+02 -1.44766e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46644e+04 -9.01020e+04 7.70679e+05 2.92595e+02 1.63007e+02 Constr. rmsd 3.05693e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22501999 vol min/aver 0.305! load imb.: force 10.4% pme mesh/force 1.095 Step Time 22502000 45004.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38372e+03 2.45190e+04 1.79643e+04 1.95751e+02 3.40731e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58835e+04 -2.05463e+03 -2.58751e+05 6.48825e+02 -1.43803e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51255e+04 -8.86778e+04 7.70723e+05 2.95063e+02 2.30099e+02 Constr. rmsd 2.94277e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22502999 vol min/aver 0.257! load imb.: force 11.2% pme mesh/force 1.092 Step Time 22503000 45006.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51396e+03 2.46995e+04 1.77959e+04 2.05427e+02 3.40587e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58415e+04 -2.70629e+03 -2.58687e+05 6.21113e+02 -1.44310e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58889e+04 -8.84214e+04 7.70781e+05 2.99149e+02 -2.19416e+02 Constr. rmsd 3.05843e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22503999 vol min/aver 0.283! load imb.: force 11.0% pme mesh/force 1.080 Step Time 22504000 45008.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41431e+03 2.44219e+04 1.79468e+04 1.73294e+02 3.34369e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59390e+04 -1.93662e+03 -2.58819e+05 6.07080e+02 -1.43909e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59063e+04 -8.80031e+04 7.70704e+05 2.99243e+02 4.03960e+02 Constr. rmsd 3.08289e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22504999 vol min/aver 0.264! load imb.: force 11.3% pme mesh/force 1.114 Step Time 22505000 45010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66014e+03 2.44345e+04 1.79577e+04 1.77078e+02 3.41315e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59699e+04 -2.13823e+03 -2.58929e+05 6.15086e+02 -1.43840e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56465e+04 -8.81936e+04 7.70716e+05 2.97852e+02 -1.40008e+02 Constr. rmsd 3.07509e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22505999 vol min/aver 0.263! load imb.: force 12.6% pme mesh/force 1.090 Step Time 22506000 45012.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44765e+03 2.44400e+04 1.78939e+04 1.64662e+02 3.48052e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59903e+04 -2.55591e+03 -2.59183e+05 5.98168e+02 -1.44723e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57883e+04 -8.89350e+04 7.70930e+05 2.98611e+02 -3.23947e+02 Constr. rmsd 3.03501e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22506999 vol min/aver 0.286! load imb.: force 10.7% pme mesh/force 1.101 Step Time 22507000 45014.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46408e+03 2.40260e+04 1.78346e+04 2.18192e+02 3.47604e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57739e+04 -1.99666e+03 -2.59025e+05 6.32609e+02 -1.44596e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56343e+04 -8.89615e+04 7.70908e+05 2.97787e+02 2.00244e+02 Constr. rmsd 3.04638e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22507999 vol min/aver 0.294! load imb.: force 9.4% pme mesh/force 1.102 Step Time 22508000 45016.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54672e+03 2.44436e+04 1.80781e+04 2.13829e+02 3.38295e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57046e+04 -2.92872e+03 -2.57911e+05 6.65037e+02 -1.43805e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52184e+04 -8.85862e+04 7.70995e+05 2.95561e+02 -3.26427e+02 Constr. rmsd 2.90389e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22508999 vol min/aver 0.290! load imb.: force 10.6% pme mesh/force 1.111 Step Time 22509000 45018.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44143e+03 2.39726e+04 1.80698e+04 1.88439e+02 3.52625e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60671e+04 -2.18872e+03 -2.59158e+05 6.56191e+02 -1.44425e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54449e+04 -8.89804e+04 7.71097e+05 2.96773e+02 2.38910e+02 Constr. rmsd 3.02812e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22509999 vol min/aver 0.284! load imb.: force 12.3% pme mesh/force 1.051 Step Time 22510000 45020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39576e+03 2.45452e+04 1.78389e+04 1.47615e+02 3.38106e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59609e+04 -2.02829e+03 -2.59255e+05 6.11224e+02 -1.44403e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56980e+04 -8.87047e+04 7.71207e+05 2.98128e+02 1.86336e+02 Constr. rmsd 3.06296e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22510999 vol min/aver 0.288! load imb.: force 13.6% pme mesh/force 1.121 Step Time 22511000 45022.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56618e+03 2.36553e+04 1.78947e+04 1.84148e+02 3.34794e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59800e+04 -2.23398e+03 -2.59401e+05 6.29123e+02 -1.45378e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54206e+04 -8.99573e+04 7.71075e+05 2.96643e+02 -2.22302e+02 Constr. rmsd 3.00243e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22511999 vol min/aver 0.286! load imb.: force 8.1% pme mesh/force 1.101 Step Time 22512000 45024.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49073e+03 2.44676e+04 1.78489e+04 1.54059e+02 3.46788e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60202e+04 -1.99333e+03 -2.59629e+05 6.29329e+02 -1.44544e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53522e+04 -8.91918e+04 7.71166e+05 2.96277e+02 3.73971e+02 Constr. rmsd 2.93314e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22512999 vol min/aver 0.253! load imb.: force 15.1% pme mesh/force 1.094 Step Time 22513000 45026.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42099e+03 2.44841e+04 1.77791e+04 1.61625e+02 3.43812e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58841e+04 -2.36062e+03 -2.58989e+05 6.18081e+02 -1.44564e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53421e+04 -8.92216e+04 7.71135e+05 2.96222e+02 5.60818e+01 Constr. rmsd 3.04623e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22513999 vol min/aver 0.295! load imb.: force 15.5% pme mesh/force 1.052 Step Time 22514000 45028.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40567e+03 2.46284e+04 1.80360e+04 1.99395e+02 3.41879e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57746e+04 -2.76256e+03 -2.58056e+05 6.49224e+02 -1.43707e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59442e+04 -8.77628e+04 7.71284e+05 2.99446e+02 1.45008e+02 Constr. rmsd 2.95786e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22514999 vol min/aver 0.293! load imb.: force 12.7% pme mesh/force 1.113 Step Time 22515000 45030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52671e+03 2.46684e+04 1.76582e+04 1.88898e+02 3.35017e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58147e+04 -1.93417e+03 -2.59031e+05 6.22529e+02 -1.44136e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55594e+04 -8.85763e+04 7.71228e+05 2.97386e+02 -4.76304e+02 Constr. rmsd 3.23188e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22515999 vol min/aver 0.272! load imb.: force 11.9% pme mesh/force 1.100 Step Time 22516000 45032.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.74419e+03 2.43827e+04 1.78957e+04 1.95384e+02 3.47176e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58499e+04 -2.33851e+03 -2.58685e+05 6.90171e+02 -1.43794e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59433e+04 -8.78506e+04 7.71404e+05 2.99441e+02 -2.24357e+02 Constr. rmsd 3.17890e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22516999 vol min/aver 0.328! load imb.: force 15.8% pme mesh/force 1.026 Step Time 22517000 45034.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49127e+03 2.40377e+04 1.79637e+04 1.86768e+02 3.34116e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59176e+04 -2.73225e+03 -2.58853e+05 5.78834e+02 -1.45068e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52654e+04 -8.98027e+04 7.71519e+05 2.95812e+02 -3.13738e+02 Constr. rmsd 3.01742e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22517999 vol min/aver 0.271! load imb.: force 9.0% pme mesh/force 1.113 Step Time 22518000 45036.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57645e+03 2.43073e+04 1.80393e+04 1.78833e+02 3.43994e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61156e+04 -2.59859e+03 -2.58595e+05 5.85618e+02 -1.43951e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57828e+04 -8.81678e+04 7.71633e+05 2.98582e+02 -8.21928e+01 Constr. rmsd 3.03913e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22518999 vol min/aver 0.261! load imb.: force 11.4% pme mesh/force 1.090 Step Time 22519000 45038.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47163e+03 2.47410e+04 1.79917e+04 1.71163e+02 3.49796e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59006e+04 -2.42801e+03 -2.58853e+05 6.67358e+02 -1.43840e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62660e+04 -8.75739e+04 7.71576e+05 3.01168e+02 3.36185e+02 Constr. rmsd 3.03062e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22519999 vol min/aver 0.264! load imb.: force 10.7% pme mesh/force 1.070 Step Time 22520000 45040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63937e+03 2.43472e+04 1.79455e+04 1.80567e+02 3.45282e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59035e+04 -2.48206e+03 -2.58671e+05 6.33330e+02 -1.44051e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61761e+04 -8.78746e+04 7.71697e+05 3.00687e+02 2.02208e+01 Constr. rmsd 3.06395e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22520999 vol min/aver 0.279! load imb.: force 12.2% pme mesh/force 1.072 Step Time 22521000 45042.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34438e+03 2.43627e+04 1.79721e+04 2.25451e+02 3.44034e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58784e+04 -2.16496e+03 -2.58799e+05 6.24016e+02 -1.44117e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56576e+04 -8.84594e+04 7.71586e+05 2.97912e+02 2.16585e+02 Constr. rmsd 3.04953e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22521999 vol min/aver 0.283! load imb.: force 9.0% pme mesh/force 1.061 Step Time 22522000 45044.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42111e+03 2.39257e+04 1.79924e+04 1.83736e+02 3.49507e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60814e+04 -2.79660e+03 -2.58632e+05 6.21573e+02 -1.44708e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50086e+04 -8.96991e+04 7.71700e+05 2.94438e+02 -9.60334e+01 Constr. rmsd 2.98746e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22522999 vol min/aver 0.283! load imb.: force 9.8% pme mesh/force 1.059 Step Time 22523000 45046.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56161e+03 2.42619e+04 1.79534e+04 1.77708e+02 3.42568e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58432e+04 -2.25919e+03 -2.59030e+05 5.95925e+02 -1.44470e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53262e+04 -8.91437e+04 7.71676e+05 2.96138e+02 4.64747e+01 Constr. rmsd 2.97537e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22523999 vol min/aver 0.298! load imb.: force 12.9% pme mesh/force 1.041 Step Time 22524000 45048.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37492e+03 2.43579e+04 1.79025e+04 1.65183e+02 3.40610e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60505e+04 -1.56108e+03 -2.60110e+05 6.16441e+02 -1.44797e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47141e+04 -9.00832e+04 7.71856e+05 2.92861e+02 2.39942e+02 Constr. rmsd 3.06285e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22524999 vol min/aver 0.279! load imb.: force 11.6% pme mesh/force 1.049 Step Time 22525000 45050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38446e+03 2.40958e+04 1.79965e+04 1.92615e+02 3.47727e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60012e+04 -2.05626e+03 -2.59220e+05 6.14967e+02 -1.44513e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45174e+04 -8.99957e+04 7.71805e+05 2.91809e+02 -1.01851e+02 Constr. rmsd 3.09158e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22525999 vol min/aver 0.295! load imb.: force 9.2% pme mesh/force 1.056 Step Time 22526000 45052.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64256e+03 2.41803e+04 1.80058e+04 2.43613e+02 3.46098e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60009e+04 -2.23184e+03 -2.59034e+05 6.17108e+02 -1.44114e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59304e+04 -8.81840e+04 7.71835e+05 2.99372e+02 -1.20268e+02 Constr. rmsd 3.03065e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22526999 vol min/aver 0.283! load imb.: force 9.9% pme mesh/force 1.075 Step Time 22527000 45054.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55840e+03 2.49343e+04 1.79648e+04 1.94657e+02 3.44391e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59398e+04 -2.37595e+03 -2.58740e+05 6.44889e+02 -1.43436e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53214e+04 -8.81142e+04 7.71854e+05 2.96112e+02 7.38264e+01 Constr. rmsd 2.90901e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22527999 vol min/aver 0.284! load imb.: force 12.5% pme mesh/force 1.032 Step Time 22528000 45056.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66356e+03 2.41878e+04 1.81391e+04 2.04446e+02 3.47496e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58884e+04 -3.12276e+03 -2.57506e+05 6.41934e+02 -1.43428e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54393e+04 -8.79892e+04 7.71783e+05 2.96743e+02 -3.46069e+02 Constr. rmsd 3.02749e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22528999 vol min/aver 0.299! load imb.: force 10.6% pme mesh/force 1.055 Step Time 22529000 45058.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33207e+03 2.43657e+04 1.82155e+04 1.95012e+02 3.48094e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62099e+04 -1.94282e+03 -2.59160e+05 5.74602e+02 -1.43729e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48981e+04 -8.88305e+04 7.71940e+05 2.93846e+02 1.20389e+02 Constr. rmsd 3.16634e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22529999 vol min/aver 0.301! load imb.: force 8.8% pme mesh/force 1.062 Step Time 22530000 45060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44047e+03 2.47782e+04 1.80042e+04 1.82795e+02 3.34529e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60739e+04 -2.17665e+03 -2.58851e+05 6.51592e+02 -1.43551e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59549e+04 -8.75963e+04 7.71952e+05 2.99503e+02 -1.02414e+02 Constr. rmsd 3.23356e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22530999 vol min/aver 0.300! load imb.: force 13.5% pme mesh/force 1.111 Step Time 22531000 45062.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35221e+03 2.43858e+04 1.79731e+04 2.02132e+02 3.46050e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59961e+04 -1.97682e+03 -2.59337e+05 6.38010e+02 -1.44306e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49289e+04 -8.93769e+04 7.71957e+05 2.94011e+02 2.02221e+02 Constr. rmsd 3.03515e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22531999 vol min/aver 0.303! load imb.: force 12.8% pme mesh/force 1.065 Step Time 22532000 45064.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37032e+03 2.48763e+04 1.78312e+04 2.05615e+02 3.32375e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58486e+04 -2.11390e+03 -2.59222e+05 5.85971e+02 -1.44294e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55274e+04 -8.87663e+04 7.72128e+05 2.97214e+02 -6.35412e+01 Constr. rmsd 2.98496e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22532999 vol min/aver 0.292! load imb.: force 9.1% pme mesh/force 1.086 Step Time 22533000 45066.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.75034e+03 2.43564e+04 1.79999e+04 1.80057e+02 3.40075e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59180e+04 -2.77905e+03 -2.58355e+05 6.48878e+02 -1.43879e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55458e+04 -8.83336e+04 7.72186e+05 2.97313e+02 -2.48803e+02 Constr. rmsd 3.09804e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22533999 vol min/aver 0.292! load imb.: force 8.0% pme mesh/force 1.123 Step Time 22534000 45068.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49484e+03 2.44884e+04 1.78034e+04 1.79239e+02 3.44668e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57894e+04 -2.40357e+03 -2.58831e+05 6.40344e+02 -1.44392e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52440e+04 -8.91478e+04 7.72374e+05 2.95698e+02 3.97248e+02 Constr. rmsd 3.04780e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22534999 vol min/aver 0.291! load imb.: force 10.1% pme mesh/force 1.105 Step Time 22535000 45070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68453e+03 2.45595e+04 1.78925e+04 1.55977e+02 3.32913e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57108e+04 -2.10519e+03 -2.59301e+05 6.35332e+02 -1.44439e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56781e+04 -8.87605e+04 7.72292e+05 2.98021e+02 -2.58402e+02 Constr. rmsd 3.09572e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22535999 vol min/aver 0.294! load imb.: force 9.9% pme mesh/force 1.104 Step Time 22536000 45072.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48435e+03 2.42711e+04 1.79054e+04 1.86013e+02 3.48472e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59502e+04 -1.45096e+03 -2.60059e+05 6.57971e+02 -1.44570e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57279e+04 -8.88424e+04 7.72280e+05 2.98288e+02 7.70349e+02 Constr. rmsd 3.01712e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22536999 vol min/aver 0.296! load imb.: force 7.8% pme mesh/force 1.078 Step Time 22537000 45074.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44803e+03 2.46640e+04 1.81094e+04 1.59752e+02 3.45716e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59480e+04 -2.55282e+03 -2.58812e+05 6.29317e+02 -1.43949e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55039e+04 -8.84452e+04 7.72445e+05 2.97089e+02 -3.51344e+02 Constr. rmsd 3.05140e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22537999 vol min/aver 0.294! load imb.: force 10.9% pme mesh/force 1.100 Step Time 22538000 45076.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51880e+03 2.41666e+04 1.78273e+04 1.75093e+02 3.36037e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60099e+04 -2.14390e+03 -2.59368e+05 6.32107e+02 -1.44822e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62163e+04 -8.86059e+04 7.72432e+05 3.00902e+02 1.01056e+02 Constr. rmsd 3.08875e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22538999 vol min/aver 0.283! load imb.: force 10.0% pme mesh/force 1.098 Step Time 22539000 45078.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62689e+03 2.43418e+04 1.78778e+04 1.77723e+02 3.34007e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58889e+04 -2.26138e+03 -2.58535e+05 6.34787e+02 -1.43909e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49985e+04 -8.89101e+04 7.72405e+05 2.94384e+02 8.64708e+01 Constr. rmsd 2.97288e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22539999 vol min/aver 0.276! load imb.: force 8.8% pme mesh/force 1.052 Step Time 22540000 45080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42192e+03 2.43331e+04 1.80660e+04 1.79845e+02 3.41015e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59666e+04 -2.70164e+03 -2.58579e+05 6.10451e+02 -1.44292e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57826e+04 -8.85098e+04 7.72499e+05 2.98581e+02 -3.62068e+02 Constr. rmsd 2.98623e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22540999 vol min/aver 0.269! load imb.: force 23.1% pme mesh/force 0.999 Step Time 22541000 45082.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50012e+03 2.44496e+04 1.78672e+04 1.72922e+02 3.50085e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59739e+04 -2.45055e+03 -2.58607e+05 6.18669e+02 -1.43975e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49848e+04 -8.89897e+04 7.72527e+05 2.94310e+02 3.80172e+01 Constr. rmsd 3.03799e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22541999 vol min/aver 0.300! load imb.: force 11.9% pme mesh/force 1.112 Step Time 22542000 45084.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53189e+03 2.40626e+04 1.79365e+04 1.62137e+02 3.36097e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59263e+04 -2.03001e+03 -2.59402e+05 6.31904e+02 -1.44819e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59962e+04 -8.88233e+04 7.72537e+05 2.99724e+02 1.47945e+01 Constr. rmsd 2.89455e-06 DD step 22542999 vol min/aver 0.273 load imb.: force 9.8% pme mesh/force 1.111 Step Time 22543000 45086.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47447e+03 2.43544e+04 1.79912e+04 1.76224e+02 3.45430e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59200e+04 -2.77060e+03 -2.57922e+05 5.95880e+02 -1.43726e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56106e+04 -8.81156e+04 7.72461e+05 2.97660e+02 -2.77751e+02 Constr. rmsd 3.08664e-06 DD step 22543999 vol min/aver 0.275 load imb.: force 12.6% pme mesh/force 1.088 Step Time 22544000 45088.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44866e+03 2.42730e+04 1.82147e+04 1.92089e+02 3.44481e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58830e+04 -1.95043e+03 -2.59238e+05 5.95475e+02 -1.44137e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52801e+04 -8.88568e+04 7.72541e+05 2.95891e+02 4.05401e+02 Constr. rmsd 3.06218e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22544999 vol min/aver 0.280! load imb.: force 12.0% pme mesh/force 1.059 Step Time 22545000 45090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58339e+03 2.42950e+04 1.77505e+04 1.54216e+02 3.49627e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58591e+04 -1.94129e+03 -2.59029e+05 6.13218e+02 -1.44218e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54775e+04 -8.87410e+04 7.72625e+05 2.96948e+02 -2.79793e+02 Constr. rmsd 2.99809e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22545999 vol min/aver 0.278! load imb.: force 11.4% pme mesh/force 1.083 Step Time 22546000 45092.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68486e+03 2.43110e+04 1.79599e+04 2.01709e+02 3.47644e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60841e+04 -2.25500e+03 -2.59239e+05 5.90293e+02 -1.44186e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52515e+04 -8.89347e+04 7.72629e+05 2.95738e+02 -1.48699e+02 Constr. rmsd 2.88504e-06 DD step 22546999 vol min/aver 0.283 load imb.: force 12.7% pme mesh/force 1.057 Step Time 22547000 45094.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53621e+03 2.43249e+04 1.79864e+04 2.04382e+02 3.38096e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57805e+04 -2.45294e+03 -2.58569e+05 6.07050e+02 -1.44202e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52548e+04 -8.89471e+04 7.72638e+05 2.95755e+02 -6.93262e+01 Constr. rmsd 3.03721e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22547999 vol min/aver 0.281! load imb.: force 11.6% pme mesh/force 1.071 Step Time 22548000 45096.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35528e+03 2.43109e+04 1.79576e+04 2.08756e+02 3.45252e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58294e+04 -2.45201e+03 -2.59049e+05 6.04843e+02 -1.44782e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53372e+04 -8.94450e+04 7.72812e+05 2.96197e+02 3.58600e+02 Constr. rmsd 2.97077e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22548999 vol min/aver 0.279! load imb.: force 10.7% pme mesh/force 1.099 Step Time 22549000 45098.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63242e+03 2.42795e+04 1.78667e+04 1.94357e+02 3.39170e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60113e+04 -1.94567e+03 -2.59885e+05 5.85850e+02 -1.44869e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49282e+04 -8.99411e+04 7.72906e+05 2.94007e+02 1.12167e+02 Constr. rmsd 3.01035e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22549999 vol min/aver 0.281! load imb.: force 11.9% pme mesh/force 1.058 Step Time 22550000 45100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52396e+03 2.43446e+04 1.79601e+04 1.84208e+02 3.40098e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60376e+04 -2.47368e+03 -2.59643e+05 6.26540e+02 -1.45039e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43991e+04 -9.06395e+04 7.73009e+05 2.91175e+02 -2.50005e+02 Constr. rmsd 2.95772e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22550999 vol min/aver 0.286! load imb.: force 17.5% pme mesh/force 1.097 Step Time 22551000 45102.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36925e+03 2.45757e+04 1.78696e+04 1.20100e+02 3.46755e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59202e+04 -1.94859e+03 -2.59543e+05 6.05764e+02 -1.44563e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46309e+04 -8.99322e+04 7.72956e+05 2.92416e+02 2.87017e+02 Constr. rmsd 3.01646e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22551999 vol min/aver 0.269! load imb.: force 11.5% pme mesh/force 1.043 Step Time 22552000 45104.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50916e+03 2.44352e+04 1.78478e+04 1.79003e+02 3.38434e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55825e+04 -1.73402e+03 -2.59584e+05 6.36499e+02 -1.44744e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54735e+04 -8.92703e+04 7.72985e+05 2.96926e+02 2.07108e+02 Constr. rmsd 3.03820e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22552999 vol min/aver 0.276! load imb.: force 11.7% pme mesh/force 1.076 Step Time 22553000 45106.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.78087e+03 2.42956e+04 1.79345e+04 2.17180e+02 3.39202e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58051e+04 -2.45333e+03 -2.59051e+05 6.01168e+02 -1.44478e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56473e+04 -8.88308e+04 7.73013e+05 2.97856e+02 -3.43456e+02 Constr. rmsd 2.94746e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22553999 vol min/aver 0.269! load imb.: force 8.2% pme mesh/force 1.101 Step Time 22554000 45108.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34774e+03 2.44446e+04 1.79032e+04 1.74511e+02 3.41025e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57855e+04 -2.12862e+03 -2.59176e+05 6.62708e+02 -1.44577e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46273e+04 -8.99492e+04 7.72934e+05 2.92397e+02 6.33622e+01 Constr. rmsd 3.00204e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22554999 vol min/aver 0.285! load imb.: force 13.1% pme mesh/force 1.041 Step Time 22555000 45110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38859e+03 2.45748e+04 1.78287e+04 2.01681e+02 3.42005e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56698e+04 -2.41685e+03 -2.58275e+05 6.05240e+02 -1.44003e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54886e+04 -8.85144e+04 7.72880e+05 2.97007e+02 -2.07841e+02 Constr. rmsd 2.94702e-06 DD step 22555999 vol min/aver 0.284 load imb.: force 9.6% pme mesh/force 1.097 Step Time 22556000 45112.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56455e+03 2.45631e+04 1.80378e+04 1.95956e+02 3.45804e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57479e+04 -2.50147e+03 -2.58092e+05 6.18339e+02 -1.43407e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60433e+04 -8.73641e+04 7.72986e+05 2.99976e+02 1.31644e+02 Constr. rmsd 3.00827e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22556999 vol min/aver 0.285! load imb.: force 11.8% pme mesh/force 1.077 Step Time 22557000 45114.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56344e+03 2.46666e+04 1.77707e+04 1.80275e+02 3.43584e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57911e+04 -3.01506e+03 -2.57591e+05 6.72689e+02 -1.43525e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52473e+04 -8.82782e+04 7.72880e+05 2.95715e+02 -9.01865e+02 Constr. rmsd 2.96727e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22557999 vol min/aver 0.277! load imb.: force 12.3% pme mesh/force 1.061 Step Time 22558000 45116.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49774e+03 2.45884e+04 1.77325e+04 1.99852e+02 3.34242e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58594e+04 -2.17308e+03 -2.59052e+05 6.14017e+02 -1.44390e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56421e+04 -8.87482e+04 7.72969e+05 2.97829e+02 -1.61786e+02 Constr. rmsd 3.24061e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22558999 vol min/aver 0.266! load imb.: force 10.0% pme mesh/force 1.091 Step Time 22559000 45118.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58155e+03 2.41830e+04 1.77121e+04 1.88445e+02 3.35004e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57984e+04 -2.43749e+03 -2.59145e+05 6.45948e+02 -1.45123e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52157e+04 -8.99074e+04 7.73077e+05 2.95546e+02 -3.70199e+02 Constr. rmsd 3.01601e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22559999 vol min/aver 0.290! load imb.: force 12.8% pme mesh/force 1.111 Step Time 22560000 45120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54883e+03 2.40176e+04 1.78864e+04 1.54865e+02 3.47292e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58396e+04 -2.67996e+03 -2.58600e+05 6.63992e+02 -1.44696e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46447e+04 -9.00511e+04 7.73171e+05 2.92490e+02 1.23984e+02 Constr. rmsd 2.99730e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22560999 vol min/aver 0.295! load imb.: force 10.8% pme mesh/force 1.082 Step Time 22561000 45122.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57116e+03 2.43655e+04 1.78750e+04 1.73687e+02 3.40389e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57943e+04 -2.65265e+03 -2.58523e+05 6.36271e+02 -1.44356e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50986e+04 -8.92572e+04 7.73237e+05 2.94919e+02 -9.40363e+01 Constr. rmsd 3.12227e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22561999 vol min/aver 0.282! load imb.: force 11.8% pme mesh/force 1.088 Step Time 22562000 45124.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49061e+03 2.43685e+04 1.78859e+04 2.02028e+02 3.51245e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57630e+04 -2.59626e+03 -2.58141e+05 6.11474e+02 -1.43903e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58507e+04 -8.80523e+04 7.73147e+05 2.98945e+02 1.55805e+02 Constr. rmsd 2.94134e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22562999 vol min/aver 0.288! load imb.: force 11.3% pme mesh/force 1.115 Step Time 22563000 45126.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62345e+03 2.42499e+04 1.79015e+04 1.81719e+02 3.35163e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55558e+04 -3.01721e+03 -2.58717e+05 6.43677e+02 -1.45226e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47910e+04 -9.04353e+04 7.73233e+05 2.93273e+02 -4.64327e+02 Constr. rmsd 2.91694e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22563999 vol min/aver 0.306! load imb.: force 10.5% pme mesh/force 1.114 Step Time 22564000 45128.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43575e+03 2.46711e+04 1.77283e+04 2.01770e+02 3.42199e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56352e+04 -2.17686e+03 -2.58734e+05 6.26522e+02 -1.44190e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49227e+04 -8.92672e+04 7.73271e+05 2.93978e+02 -5.99486e+01 Constr. rmsd 2.94167e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 22564999 vol min/aver 0.289! load imb.: force 12.2% pme mesh/force 1.046 Step Time 22565000 45130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56485e+03 2.42106e+04 1.79421e+04 1.75983e+02 3.43470e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56606e+04 -2.38703e+03 -2.58110e+05 6.46756e+02 -1.43862e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52722e+04 -8.85894e+04 7.73340e+05 2.95849e+02 1.45863e+02 Constr. rmsd 3.00582e-06 DD step 22565999 vol min/aver 0.297 load imb.: force 9.9% pme mesh/force 1.116 Step Time 22566000 45132.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47494e+03 2.44687e+04 1.78650e+04 1.44726e+02 3.36927e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56583e+04 -2.32517e+03 -2.58507e+05 6.36876e+02 -1.44214e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54904e+04 -8.87237e+04 7.73355e+05 2.97017e+02 -1.35673e+01 Constr. rmsd 2.97420e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22566999 vol min/aver 0.283! load imb.: force 11.4% pme mesh/force 1.081 Step Time 22567000 45134.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27358e+03 2.44411e+04 1.77873e+04 1.63623e+02 3.38733e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57328e+04 -2.11108e+03 -2.58348e+05 6.50860e+02 -1.44023e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50398e+04 -8.89830e+04 7.73363e+05 2.94605e+02 3.57234e+02 Constr. rmsd 3.02012e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22567999 vol min/aver 0.287! load imb.: force 9.0% pme mesh/force 1.076 Step Time 22568000 45136.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45462e+03 2.40105e+04 1.79188e+04 1.79444e+02 3.41477e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59450e+04 -2.44049e+03 -2.59177e+05 6.07071e+02 -1.45087e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52582e+04 -8.98288e+04 7.73609e+05 2.95773e+02 7.21283e+01 Constr. rmsd 2.97180e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22568999 vol min/aver 0.278! load imb.: force 11.4% pme mesh/force 1.072 Step Time 22569000 45138.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51397e+03 2.43816e+04 1.79005e+04 1.65970e+02 3.41398e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59653e+04 -2.60597e+03 -2.58470e+05 6.28629e+02 -1.44106e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43731e+04 -8.97325e+04 7.73677e+05 2.91036e+02 -8.12224e+01 Constr. rmsd 2.92943e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22569999 vol min/aver 0.288! load imb.: force 9.3% pme mesh/force 1.107 Step Time 22570000 45140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54989e+03 2.43922e+04 1.78436e+04 1.81843e+02 3.48077e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58847e+04 -2.52886e+03 -2.58807e+05 6.65518e+02 -1.44337e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55804e+04 -8.87571e+04 7.73561e+05 2.97498e+02 2.16784e+01 Constr. rmsd 2.94907e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22570999 vol min/aver 0.285! load imb.: force 9.2% pme mesh/force 1.095 Step Time 22571000 45142.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49092e+03 2.39868e+04 1.78421e+04 1.83836e+02 3.38206e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62118e+04 -2.01806e+03 -2.59553e+05 6.11515e+02 -1.44862e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49669e+04 -8.98946e+04 7.73676e+05 2.94215e+02 4.00095e+02 Constr. rmsd 3.00851e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22571999 vol min/aver 0.285! load imb.: force 12.3% pme mesh/force 1.097 Step Time 22572000 45144.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55708e+03 2.40655e+04 1.79196e+04 1.76970e+02 3.53281e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63875e+04 -2.42953e+03 -2.59409e+05 5.84916e+02 -1.44614e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49371e+04 -8.96774e+04 7.73589e+05 2.94055e+02 1.77105e+02 Constr. rmsd 2.94270e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22572999 vol min/aver 0.278! load imb.: force 9.4% pme mesh/force 1.075 Step Time 22573000 45146.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70125e+03 2.44238e+04 1.79461e+04 2.04305e+02 3.27649e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60371e+04 -2.86216e+03 -2.58793e+05 6.20694e+02 -1.44445e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51977e+04 -8.92473e+04 7.73625e+05 2.95450e+02 -4.29406e+02 Constr. rmsd 2.96076e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22573999 vol min/aver 0.283! load imb.: force 12.6% pme mesh/force 1.048 Step Time 22574000 45148.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38752e+03 2.41401e+04 1.77707e+04 1.75352e+02 3.43455e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58988e+04 -1.67974e+03 -2.59605e+05 6.40072e+02 -1.44838e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53202e+04 -8.95176e+04 7.73583e+05 2.96106e+02 -1.56426e+01 Constr. rmsd 2.96757e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22574999 vol min/aver 0.282! load imb.: force 11.2% pme mesh/force 1.057 Step Time 22575000 45150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51523e+03 2.42223e+04 1.79653e+04 1.70339e+02 3.40222e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58864e+04 -2.69962e+03 -2.58304e+05 6.60087e+02 -1.44182e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56693e+04 -8.85125e+04 7.73602e+05 2.97974e+02 -3.29159e+02 Constr. rmsd 3.09582e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22575999 vol min/aver 0.304! load imb.: force 10.6% pme mesh/force 1.118 Step Time 22576000 45152.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52866e+03 2.41194e+04 1.79440e+04 1.95596e+02 3.53789e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59017e+04 -2.94333e+03 -2.58291e+05 6.34889e+02 -1.44372e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53712e+04 -8.90006e+04 7.73584e+05 2.96378e+02 7.51540e+01 Constr. rmsd 2.91968e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22576999 vol min/aver 0.308! load imb.: force 8.9% pme mesh/force 1.076 Step Time 22577000 45154.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36133e+03 2.43147e+04 1.78941e+04 1.99981e+02 3.33448e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56757e+04 -1.41079e+03 -2.59517e+05 6.05151e+02 -1.44543e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60602e+04 -8.84825e+04 7.73652e+05 3.00066e+02 3.42797e+02 Constr. rmsd 3.11302e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22577999 vol min/aver 0.299! load imb.: force 10.0% pme mesh/force 1.099 Step Time 22578000 45156.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46429e+03 2.44086e+04 1.79345e+04 1.74251e+02 3.36647e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59422e+04 -1.55532e+03 -2.59615e+05 6.41305e+02 -1.44239e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51805e+04 -8.90583e+04 7.73661e+05 2.95358e+02 6.09845e+02 Constr. rmsd 3.04606e-06 DD step 22578999 vol min/aver 0.300 load imb.: force 12.1% pme mesh/force 1.085 Step Time 22579000 45158.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44046e+03 2.45145e+04 1.79779e+04 2.46588e+02 3.30746e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56249e+04 -2.03088e+03 -2.58541e+05 6.41586e+02 -1.43818e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53030e+04 -8.85155e+04 7.73611e+05 2.96013e+02 -6.41714e+02 Constr. rmsd 2.99766e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22579999 vol min/aver 0.303! load imb.: force 11.0% pme mesh/force 1.083 Step Time 22580000 45160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48248e+03 2.39409e+04 1.79892e+04 1.64798e+02 3.46338e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57699e+04 -1.95305e+03 -2.58826e+05 5.97371e+02 -1.44371e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51474e+04 -8.92232e+04 7.73729e+05 2.95181e+02 2.93479e+02 Constr. rmsd 2.88776e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22580999 vol min/aver 0.318! load imb.: force 12.0% pme mesh/force 1.104 Step Time 22581000 45162.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57205e+03 2.45237e+04 1.78857e+04 1.84361e+02 3.29774e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57976e+04 -1.98169e+03 -2.58595e+05 6.15896e+02 -1.43699e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48469e+04 -8.88523e+04 7.73699e+05 2.93572e+02 2.58466e+01 Constr. rmsd 2.99794e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22581999 vol min/aver 0.323! load imb.: force 13.1% pme mesh/force 1.073 Step Time 22582000 45164.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48094e+03 2.38968e+04 1.78807e+04 1.61472e+02 3.48266e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57719e+04 -1.57715e+03 -2.59580e+05 6.02456e+02 -1.44880e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43695e+04 -9.05109e+04 7.73768e+05 2.91017e+02 3.54710e+02 Constr. rmsd 2.82640e-06 DD step 22582999 vol min/aver 0.322 load imb.: force 12.1% pme mesh/force 1.080 Step Time 22583000 45166.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39212e+03 2.44745e+04 1.79513e+04 2.22910e+02 3.39659e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55616e+04 -1.78084e+03 -2.59358e+05 6.05222e+02 -1.44535e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49259e+04 -8.96093e+04 7.73763e+05 2.93995e+02 3.36430e+02 Constr. rmsd 2.96298e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22583999 vol min/aver 0.318! load imb.: force 13.0% pme mesh/force 1.114 Step Time 22584000 45168.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26968e+03 2.42383e+04 1.79315e+04 1.77736e+02 3.36715e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56215e+04 -2.08956e+03 -2.59063e+05 6.27286e+02 -1.44920e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52920e+04 -8.96276e+04 7.73949e+05 2.95955e+02 3.78027e+01 Constr. rmsd 3.09659e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22584999 vol min/aver 0.328! load imb.: force 11.5% pme mesh/force 1.053 Step Time 22585000 45170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46255e+03 2.45707e+04 1.79627e+04 1.65849e+02 3.46896e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57862e+04 -2.14652e+03 -2.58616e+05 6.59719e+02 -1.43685e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53975e+04 -8.82879e+04 7.73974e+05 2.96519e+02 3.95883e+02 Constr. rmsd 3.02397e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22585999 vol min/aver 0.308! load imb.: force 12.8% pme mesh/force 1.060 Step Time 22586000 45172.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65330e+03 2.42165e+04 1.79228e+04 2.05675e+02 3.41413e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55123e+04 -2.84657e+03 -2.57873e+05 6.62582e+02 -1.44132e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44594e+04 -8.96729e+04 7.73913e+05 2.91498e+02 -5.83991e+02 Constr. rmsd 2.87185e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22586999 vol min/aver 0.313! load imb.: force 10.7% pme mesh/force 1.086 Step Time 22587000 45174.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57067e+03 2.45243e+04 1.79812e+04 1.63463e+02 3.46212e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57051e+04 -2.62127e+03 -2.58003e+05 6.02700e+02 -1.43614e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55634e+04 -8.80510e+04 7.73897e+05 2.97407e+02 -2.17986e+02 Constr. rmsd 2.94992e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22587999 vol min/aver 0.311! load imb.: force 13.2% pme mesh/force 1.085 Step Time 22588000 45176.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34909e+03 2.47644e+04 1.79531e+04 2.00807e+02 3.28454e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55795e+04 -2.88240e+03 -2.58006e+05 6.21577e+02 -1.44135e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53093e+04 -8.88259e+04 7.73982e+05 2.96047e+02 -1.98585e+02 Constr. rmsd 2.96729e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22588999 vol min/aver 0.303! load imb.: force 9.3% pme mesh/force 1.079 Step Time 22589000 45178.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57890e+03 2.45230e+04 1.80225e+04 1.98694e+02 3.34441e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55916e+04 -2.30987e+03 -2.58228e+05 6.08774e+02 -1.43670e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50673e+04 -8.86026e+04 7.73950e+05 2.94752e+02 -5.45371e+02 Constr. rmsd 2.82953e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22589999 vol min/aver 0.328! load imb.: force 14.5% pme mesh/force 1.074 Step Time 22590000 45180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54943e+03 2.42833e+04 1.79301e+04 1.58837e+02 3.53504e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56025e+04 -2.65240e+03 -2.58507e+05 6.07014e+02 -1.44493e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58374e+04 -8.86557e+04 7.74117e+05 2.98874e+02 -1.07537e+02 Constr. rmsd 2.99636e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22590999 vol min/aver 0.334! load imb.: force 11.3% pme mesh/force 1.068 Step Time 22591000 45182.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56259e+03 2.42990e+04 1.78564e+04 1.65416e+02 3.41844e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55356e+04 -2.33383e+03 -2.58713e+05 6.80412e+02 -1.44529e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51619e+04 -8.93671e+04 7.74174e+05 2.95258e+02 -2.88289e+02 Constr. rmsd 3.15208e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22591999 vol min/aver 0.327! load imb.: force 12.0% pme mesh/force 1.067 Step Time 22592000 45184.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41137e+03 2.46851e+04 1.78794e+04 1.86047e+02 3.43858e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56017e+04 -4.00314e+03 -2.56785e+05 6.03582e+02 -1.43982e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50646e+04 -8.89174e+04 7.74434e+05 2.94737e+02 -5.80702e+02 Constr. rmsd 2.83977e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22592999 vol min/aver 0.324! load imb.: force 8.5% pme mesh/force 1.073 Step Time 22593000 45186.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42979e+03 2.46035e+04 1.78096e+04 1.99650e+02 3.46165e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57179e+04 -1.86934e+03 -2.59039e+05 6.00309e+02 -1.44086e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51824e+04 -8.89039e+04 7.74343e+05 2.95368e+02 4.20805e+02 Constr. rmsd 2.96433e-06 DD step 22593999 vol min/aver 0.311 load imb.: force 14.5% pme mesh/force 1.079 Step Time 22594000 45188.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54260e+03 2.41552e+04 1.79753e+04 1.57810e+02 3.47152e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56075e+04 -3.14391e+03 -2.57982e+05 6.43939e+02 -1.44572e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53009e+04 -8.92711e+04 7.74341e+05 2.96002e+02 1.19438e+02 Constr. rmsd 2.92858e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22594999 vol min/aver 0.302! load imb.: force 21.7% pme mesh/force 0.990 Step Time 22595000 45190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37682e+03 2.44790e+04 1.79904e+04 2.16012e+02 3.47672e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53792e+04 -1.99938e+03 -2.59672e+05 6.27212e+02 -1.45125e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56048e+04 -8.95207e+04 7.74353e+05 2.97629e+02 9.57736e+01 Constr. rmsd 2.95763e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22595999 vol min/aver 0.294! load imb.: force 10.6% pme mesh/force 1.098 Step Time 22596000 45192.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72482e+03 2.41489e+04 1.77553e+04 1.97478e+02 3.44562e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59098e+04 -2.83927e+03 -2.57899e+05 6.60739e+02 -1.43896e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55255e+04 -8.83704e+04 7.74232e+05 2.97204e+02 -5.64297e+02 Constr. rmsd 3.09115e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22596999 vol min/aver 0.306! load imb.: force 9.9% pme mesh/force 1.102 Step Time 22597000 45194.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48884e+03 2.45395e+04 1.79067e+04 1.65069e+02 3.34518e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54791e+04 -1.67150e+03 -2.59120e+05 6.23057e+02 -1.44244e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55767e+04 -8.86669e+04 7.74202e+05 2.97478e+02 -4.34144e+02 Constr. rmsd 3.01252e-06 DD step 22597999 vol min/aver 0.291 load imb.: force 9.4% pme mesh/force 1.097 Step Time 22598000 45196.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56529e+03 2.48123e+04 1.79930e+04 1.88898e+02 3.29356e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.52705e+04 -2.41443e+03 -2.57891e+05 6.52156e+02 -1.43530e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60203e+04 -8.75093e+04 7.74366e+05 2.99853e+02 -6.62308e+02 Constr. rmsd 3.06272e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22598999 vol min/aver 0.309! load imb.: force 9.0% pme mesh/force 1.118 Step Time 22599000 45198.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50406e+03 2.44868e+04 1.80281e+04 2.02003e+02 3.53654e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53462e+04 -2.03123e+03 -2.58290e+05 6.55419e+02 -1.43562e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57977e+04 -8.77648e+04 7.74524e+05 2.98661e+02 5.55378e+01 Constr. rmsd 3.04664e-06 DD step 22599999 vol min/aver 0.313 load imb.: force 11.1% pme mesh/force 1.093 Step Time 22600000 45200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38408e+03 2.45361e+04 1.80936e+04 1.76793e+02 3.55113e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54756e+04 -2.73132e+03 -2.57318e+05 6.41007e+02 -1.43191e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54469e+04 -8.77441e+04 7.74485e+05 2.96783e+02 2.85180e+02 Constr. rmsd 3.16028e-06 DD step 22600999 vol min/aver 0.302 load imb.: force 10.6% pme mesh/force 1.078 Step Time 22601000 45202.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21665e+03 2.45415e+04 1.81257e+04 2.08886e+02 3.34825e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.52461e+04 -2.07382e+03 -2.58418e+05 6.64312e+02 -1.44140e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58384e+04 -8.83018e+04 7.74451e+05 2.98879e+02 2.61644e+02 Constr. rmsd 3.04280e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22601999 vol min/aver 0.293! load imb.: force 13.5% pme mesh/force 1.085 Step Time 22602000 45204.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55361e+03 2.46187e+04 1.81227e+04 1.85625e+02 3.34506e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53267e+04 -2.43617e+03 -2.57547e+05 6.24278e+02 -1.43206e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57505e+04 -8.74557e+04 7.74458e+05 2.98409e+02 -4.02147e+02 Constr. rmsd 3.03007e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22602999 vol min/aver 0.299! load imb.: force 11.2% pme mesh/force 1.108 Step Time 22603000 45206.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53680e+03 2.43455e+04 1.79257e+04 1.94472e+02 3.30274e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55421e+04 -1.74334e+03 -2.58322e+05 6.35506e+02 -1.43583e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49456e+04 -8.86374e+04 7.74461e+05 2.94100e+02 -2.13910e+02 Constr. rmsd 2.97094e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22603999 vol min/aver 0.296! load imb.: force 11.9% pme mesh/force 1.094 Step Time 22604000 45208.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34556e+03 2.45183e+04 1.79272e+04 1.84393e+02 3.47076e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56831e+04 -2.72362e+03 -2.57792e+05 6.42879e+02 -1.43743e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58183e+04 -8.79250e+04 7.74382e+05 2.98772e+02 -5.01010e+01 Constr. rmsd 3.01645e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22604999 vol min/aver 0.298! load imb.: force 13.8% pme mesh/force 1.104 Step Time 22605000 45210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30192e+03 2.43897e+04 1.80914e+04 1.74467e+02 3.39468e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55471e+04 -1.97706e+03 -2.58210e+05 6.47699e+02 -1.43640e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52113e+04 -8.84286e+04 7.74554e+05 2.95523e+02 -2.55723e+02 Constr. rmsd 3.09884e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22605999 vol min/aver 0.293! load imb.: force 14.1% pme mesh/force 1.064 Step Time 22606000 45212.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38582e+03 2.40641e+04 1.79788e+04 1.63109e+02 3.37021e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55005e+04 -2.64955e+03 -2.57408e+05 6.55490e+02 -1.43940e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52072e+04 -8.87325e+04 7.74706e+05 2.95501e+02 -3.05541e+02 Constr. rmsd 3.07773e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22606999 vol min/aver 0.287! load imb.: force 12.3% pme mesh/force 1.073 Step Time 22607000 45214.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55883e+03 2.43082e+04 1.79888e+04 1.76028e+02 3.40706e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57352e+04 -2.10909e+03 -2.58817e+05 6.40956e+02 -1.44111e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50555e+04 -8.90554e+04 7.74795e+05 2.94689e+02 9.13285e+01 Constr. rmsd 2.97339e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22607999 vol min/aver 0.287! load imb.: force 10.7% pme mesh/force 1.098 Step Time 22608000 45216.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37951e+03 2.41572e+04 1.79111e+04 1.76002e+02 3.46446e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57998e+04 -2.54805e+03 -2.58399e+05 6.16239e+02 -1.44442e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53799e+04 -8.90626e+04 7.74804e+05 2.96425e+02 1.83241e+02 Constr. rmsd 3.05333e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22608999 vol min/aver 0.290! load imb.: force 12.6% pme mesh/force 1.046 Step Time 22609000 45218.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49561e+03 2.44424e+04 1.80343e+04 1.83299e+02 3.33743e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55377e+04 -2.11411e+03 -2.59210e+05 6.29516e+02 -1.44664e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46751e+04 -8.99890e+04 7.75069e+05 2.92652e+02 -3.22816e+02 Constr. rmsd 2.84817e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22609999 vol min/aver 0.304! load imb.: force 11.2% pme mesh/force 1.059 Step Time 22610000 45220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46582e+03 2.39175e+04 1.79220e+04 2.16632e+02 3.47541e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56593e+04 -2.02846e+03 -2.59693e+05 5.71681e+02 -1.45494e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47709e+04 -9.07226e+04 7.75112e+05 2.93165e+02 -3.16183e+01 Constr. rmsd 2.89992e-06 DD step 22610999 vol min/aver 0.297 load imb.: force 11.3% pme mesh/force 1.075 Step Time 22611000 45222.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44195e+03 2.43928e+04 1.79077e+04 1.69157e+02 3.40845e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56369e+04 -2.50446e+03 -2.58932e+05 6.01902e+02 -1.44878e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53856e+04 -8.94924e+04 7.75106e+05 2.96455e+02 -3.74851e+02 Constr. rmsd 3.03552e-06 DD step 22611999 vol min/aver 0.294 load imb.: force 9.8% pme mesh/force 1.064 Step Time 22612000 45224.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55250e+03 2.42205e+04 1.78190e+04 2.11975e+02 3.49200e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59126e+04 -1.31166e+03 -2.60619e+05 6.38385e+02 -1.45083e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49368e+04 -9.01467e+04 7.75034e+05 2.94053e+02 2.71337e+02 Constr. rmsd 2.88291e-06 DD step 22612999 vol min/aver 0.282 load imb.: force 11.2% pme mesh/force 1.069 Step Time 22613000 45226.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52742e+03 2.45057e+04 1.79088e+04 1.66038e+02 3.34118e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56865e+04 -1.97800e+03 -2.59373e+05 6.06589e+02 -1.44609e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50377e+04 -8.95711e+04 7.75132e+05 2.94593e+02 -1.12254e+02 Constr. rmsd 3.13443e-06 DD step 22613999 vol min/aver 0.297 load imb.: force 10.1% pme mesh/force 1.099 Step Time 22614000 45228.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68679e+03 2.41287e+04 1.78759e+04 1.57361e+02 3.32781e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56537e+04 -2.00558e+03 -2.59082e+05 5.79814e+02 -1.44678e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52632e+04 -8.94143e+04 7.75062e+05 2.95801e+02 -2.89513e+02 Constr. rmsd 2.98418e-06 DD step 22614999 vol min/aver 0.300 load imb.: force 9.2% pme mesh/force 1.067 Step Time 22615000 45230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55857e+03 2.42993e+04 1.78730e+04 2.10397e+02 3.36570e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59192e+04 -1.51251e+03 -2.60269e+05 6.71883e+02 -1.44883e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55064e+04 -8.93771e+04 7.75114e+05 2.97102e+02 2.23263e+02 Constr. rmsd 3.20051e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22615999 vol min/aver 0.295! load imb.: force 11.1% pme mesh/force 1.064 Step Time 22616000 45232.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49167e+03 2.47163e+04 1.77160e+04 1.76499e+02 3.37875e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57732e+04 -2.31143e+03 -2.58697e+05 6.22329e+02 -1.44134e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56896e+04 -8.84445e+04 7.75361e+05 2.98083e+02 -1.33673e+02 Constr. rmsd 3.11800e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22616999 vol min/aver 0.303! load imb.: force 11.5% pme mesh/force 1.079 Step Time 22617000 45234.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61332e+03 2.45491e+04 1.79906e+04 1.86706e+02 3.40235e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57700e+04 -2.56758e+03 -2.58634e+05 6.11667e+02 -1.44078e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50669e+04 -8.90108e+04 7.75494e+05 2.94750e+02 -4.89835e+01 Constr. rmsd 2.98257e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22617999 vol min/aver 0.286! load imb.: force 10.5% pme mesh/force 1.096 Step Time 22618000 45236.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55838e+03 2.43730e+04 1.78930e+04 2.01371e+02 3.42269e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57729e+04 -1.60175e+03 -2.60121e+05 6.23161e+02 -1.44879e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53907e+04 -8.94880e+04 7.75504e+05 2.96483e+02 3.02820e+02 Constr. rmsd 3.03623e-06 DD step 22618999 vol min/aver 0.257 load imb.: force 11.0% pme mesh/force 1.091 Step Time 22619000 45238.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31078e+03 2.43013e+04 1.77644e+04 1.73596e+02 3.31833e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59864e+04 -2.13526e+03 -2.59297e+05 6.28002e+02 -1.44950e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53733e+04 -8.95764e+04 7.75467e+05 2.96390e+02 -4.73718e+01 Constr. rmsd 3.15019e-06 DD step 22619999 vol min/aver 0.270 load imb.: force 9.9% pme mesh/force 1.081 Step Time 22620000 45240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27289e+03 2.39416e+04 1.78417e+04 1.68559e+02 3.48869e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61094e+04 -1.89040e+03 -2.60305e+05 6.55614e+02 -1.45717e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41204e+04 -9.15969e+04 7.75478e+05 2.89683e+02 5.93723e+02 Constr. rmsd 2.90558e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22620999 vol min/aver 0.290! load imb.: force 11.6% pme mesh/force 1.057 Step Time 22621000 45242.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50220e+03 2.39425e+04 1.78941e+04 1.75841e+02 3.41362e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58743e+04 -2.18232e+03 -2.59342e+05 6.07435e+02 -1.45114e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44165e+04 -9.06975e+04 7.75458e+05 2.91268e+02 -1.39295e+02 Constr. rmsd 2.90205e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22621999 vol min/aver 0.324! load imb.: force 10.9% pme mesh/force 1.103 Step Time 22622000 45244.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65283e+03 2.42485e+04 1.80776e+04 1.59551e+02 3.45578e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58334e+04 -1.88083e+03 -2.59854e+05 6.18208e+02 -1.44689e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49421e+04 -8.97470e+04 7.75559e+05 2.94082e+02 5.05479e+01 Constr. rmsd 2.96528e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22622999 vol min/aver 0.317! load imb.: force 11.5% pme mesh/force 1.053 Step Time 22623000 45246.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58024e+03 2.45282e+04 1.78532e+04 1.77424e+02 3.44902e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59410e+04 -2.54696e+03 -2.58734e+05 6.26381e+02 -1.44126e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57003e+04 -8.84252e+04 7.75644e+05 2.98140e+02 1.95341e+02 Constr. rmsd 3.05621e-06 DD step 22623999 vol min/aver 0.322 load imb.: force 9.8% pme mesh/force 1.084 Step Time 22624000 45248.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47910e+03 2.44550e+04 1.79234e+04 1.66703e+02 3.47705e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59422e+04 -1.96249e+03 -2.59205e+05 6.03732e+02 -1.44120e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54483e+04 -8.86717e+04 7.75689e+05 2.96791e+02 6.88833e+02 Constr. rmsd 3.15119e-06 DD step 22624999 vol min/aver 0.307 load imb.: force 16.7% pme mesh/force 1.021 Step Time 22625000 45250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46694e+03 2.45303e+04 1.81826e+04 1.94787e+02 3.50861e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61354e+04 -2.64081e+03 -2.58772e+05 6.56107e+02 -1.43738e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56327e+04 -8.81054e+04 7.75656e+05 2.97778e+02 2.95486e+02 Constr. rmsd 3.19010e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22625999 vol min/aver 0.296! load imb.: force 12.1% pme mesh/force 1.089 Step Time 22626000 45252.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48733e+03 2.43295e+04 1.77593e+04 1.82108e+02 3.44404e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63323e+04 -1.90809e+03 -2.59437e+05 6.54396e+02 -1.44156e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55717e+04 -8.85841e+04 7.75646e+05 2.97452e+02 2.82526e+02 Constr. rmsd 3.10555e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22626999 vol min/aver 0.315! load imb.: force 10.2% pme mesh/force 1.087 Step Time 22627000 45254.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53369e+03 2.43673e+04 1.77653e+04 1.72843e+02 3.35602e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60455e+04 -2.26083e+03 -2.58218e+05 6.36798e+02 -1.43602e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52874e+04 -8.83144e+04 7.75548e+05 2.95930e+02 -1.59769e+02 Constr. rmsd 3.08348e-06 DD step 22627999 vol min/aver 0.312 load imb.: force 15.1% pme mesh/force 1.027 Step Time 22628000 45256.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45889e+03 2.44003e+04 1.78180e+04 1.89339e+02 3.39538e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60835e+04 -3.00536e+03 -2.58334e+05 6.29203e+02 -1.44365e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56695e+04 -8.86954e+04 7.75576e+05 2.97975e+02 -8.40668e+02 Constr. rmsd 3.12343e-06 DD step 22628999 vol min/aver 0.315 load imb.: force 10.4% pme mesh/force 1.060 Step Time 22629000 45258.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43667e+03 2.45631e+04 1.78157e+04 2.06181e+02 3.41381e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61497e+04 -2.58826e+03 -2.58509e+05 6.17488e+02 -1.43894e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49462e+04 -8.89479e+04 7.75664e+05 2.94104e+02 -1.29903e+02 Constr. rmsd 2.87658e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22629999 vol min/aver 0.310! load imb.: force 9.9% pme mesh/force 1.071 Step Time 22630000 45260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28913e+03 2.37507e+04 1.78795e+04 1.73243e+02 3.47240e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63316e+04 -2.77653e+03 -2.59562e+05 6.38968e+02 -1.45803e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43079e+04 -9.14955e+04 7.75755e+05 2.90687e+02 -2.90304e+02 Constr. rmsd 3.01642e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22630999 vol min/aver 0.295! load imb.: force 15.9% pme mesh/force 1.084 Step Time 22631000 45262.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48171e+03 2.41829e+04 1.78643e+04 2.01717e+02 3.60193e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64922e+04 -1.88931e+03 -2.60272e+05 6.56033e+02 -1.44681e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50082e+04 -8.96726e+04 7.75882e+05 2.94435e+02 -1.25066e+01 Constr. rmsd 2.96275e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22631999 vol min/aver 0.287! load imb.: force 15.0% pme mesh/force 1.063 Step Time 22632000 45264.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29308e+03 2.41977e+04 1.78398e+04 1.58482e+02 3.42393e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61764e+04 -2.44918e+03 -2.58364e+05 6.20075e+02 -1.44104e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51452e+04 -8.89587e+04 7.75947e+05 2.95169e+02 3.59491e+02 Constr. rmsd 2.98763e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22632999 vol min/aver 0.297! load imb.: force 10.0% pme mesh/force 1.090 Step Time 22633000 45266.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46270e+03 2.41445e+04 1.79419e+04 2.03140e+02 3.31524e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59454e+04 -2.46189e+03 -2.58670e+05 6.09929e+02 -1.44509e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54015e+04 -8.91076e+04 7.75869e+05 2.96541e+02 -5.17072e+02 Constr. rmsd 2.88064e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22633999 vol min/aver 0.288! load imb.: force 10.2% pme mesh/force 1.114 Step Time 22634000 45268.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52973e+03 2.40043e+04 1.78571e+04 1.78997e+02 3.51478e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64484e+04 -2.12224e+03 -2.59592e+05 6.67683e+02 -1.44514e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45721e+04 -8.99416e+04 7.75949e+05 2.92101e+02 2.95416e+02 Constr. rmsd 2.94173e-06 DD step 22634999 vol min/aver 0.309 load imb.: force 9.1% pme mesh/force 1.100 Step Time 22635000 45270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59136e+03 2.39109e+04 1.79462e+04 2.13369e+02 3.29898e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59774e+04 -1.76988e+03 -2.59304e+05 5.90492e+02 -1.44545e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46414e+04 -8.99035e+04 7.75824e+05 2.92472e+02 -2.05255e+02 Constr. rmsd 3.03270e-06 DD step 22635999 vol min/aver 0.314 load imb.: force 8.6% pme mesh/force 1.108 Step Time 22636000 45272.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63611e+03 2.43050e+04 1.80285e+04 1.90176e+02 3.45847e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59820e+04 -2.22418e+03 -2.59189e+05 6.27188e+02 -1.44186e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54054e+04 -8.87808e+04 7.76002e+05 2.96561e+02 -1.15123e+02 Constr. rmsd 3.00660e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22636999 vol min/aver 0.318! load imb.: force 11.6% pme mesh/force 1.113 Step Time 22637000 45274.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45809e+03 2.43147e+04 1.79363e+04 1.67993e+02 3.44498e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61651e+04 -1.74556e+03 -2.59660e+05 6.25128e+02 -1.44293e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54253e+04 -8.88679e+04 7.76023e+05 2.96668e+02 1.26195e+02 Constr. rmsd 2.96775e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 22637999 vol min/aver 0.320! load imb.: force 16.3% pme mesh/force 1.058 Step Time 22638000 45276.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56455e+03 2.39361e+04 1.79865e+04 2.06932e+02 3.53463e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59828e+04 -1.86508e+03 -2.60105e+05 5.80634e+02 -1.45178e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51585e+04 -9.00192e+04 7.76060e+05 2.95240e+02 4.98242e+02 Constr. rmsd 2.91115e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22638999 vol min/aver 0.304! load imb.: force 16.8% pme mesh/force 1.096 Step Time 22639000 45278.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26575e+03 2.45233e+04 1.77774e+04 1.67486e+02 3.46763e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59927e+04 -1.65419e+03 -2.60418e+05 5.89308e+02 -1.45288e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47645e+04 -9.05239e+04 7.76264e+05 2.93131e+02 5.19484e+02 Constr. rmsd 2.96342e-06 DD step 22639999 vol min/aver 0.304 load imb.: force 13.5% pme mesh/force 1.100 Step Time 22640000 45280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57948e+03 2.45087e+04 1.78719e+04 1.53477e+02 3.40226e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60348e+04 -1.97515e+03 -2.59478e+05 6.19762e+02 -1.44283e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49230e+04 -8.93595e+04 7.76094e+05 2.93979e+02 -4.85566e+02 Constr. rmsd 2.98359e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22640999 vol min/aver 0.273! load imb.: force 14.1% pme mesh/force 1.087 Step Time 22641000 45282.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57005e+03 2.44633e+04 1.78867e+04 1.67876e+02 3.52430e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61636e+04 -1.79384e+03 -2.59421e+05 6.45869e+02 -1.43793e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53173e+04 -8.84759e+04 7.76118e+05 2.96090e+02 7.24706e+01 Constr. rmsd 2.94625e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22641999 vol min/aver 0.283! load imb.: force 9.8% pme mesh/force 1.121 Step Time 22642000 45284.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47904e+03 2.41392e+04 1.77570e+04 1.84729e+02 3.52692e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59430e+04 -2.13750e+03 -2.58654e+05 5.94523e+02 -1.44167e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57900e+04 -8.83774e+04 7.76151e+05 2.98620e+02 4.55015e+02 Constr. rmsd 3.09940e-06 DD step 22642999 vol min/aver 0.294 load imb.: force 11.6% pme mesh/force 1.140 Step Time 22643000 45286.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46119e+03 2.43866e+04 1.78730e+04 1.81120e+02 3.39911e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60261e+04 -2.38735e+03 -2.58791e+05 6.45891e+02 -1.44205e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58057e+04 -8.83992e+04 7.76162e+05 2.98704e+02 -1.04873e+02 Constr. rmsd 3.07837e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22643999 vol min/aver 0.311! load imb.: force 10.3% pme mesh/force 1.118 Step Time 22644000 45288.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54284e+03 2.42329e+04 1.78032e+04 1.34049e+02 3.44237e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64056e+04 -3.44007e+03 -2.57568e+05 5.89345e+02 -1.43858e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50222e+04 -8.88358e+04 7.76323e+05 2.94511e+02 -5.72291e+02 Constr. rmsd 3.08003e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22644999 vol min/aver 0.299! load imb.: force 11.1% pme mesh/force 1.074 Step Time 22645000 45290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67820e+03 2.40520e+04 1.78481e+04 2.18090e+02 3.49025e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61895e+04 -2.19539e+03 -2.58966e+05 6.47829e+02 -1.44037e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59619e+04 -8.80753e+04 7.76418e+05 2.99540e+02 -1.35877e+02 Constr. rmsd 2.98686e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22645999 vol min/aver 0.292! load imb.: force 12.3% pme mesh/force 1.115 Step Time 22646000 45292.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43692e+03 2.42769e+04 1.77357e+04 1.91609e+02 3.39669e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61179e+04 -2.16553e+03 -2.59281e+05 6.25112e+02 -1.44666e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52388e+04 -8.94274e+04 7.76524e+05 2.95670e+02 -5.91570e+01 Constr. rmsd 3.03276e-06 DD step 22646999 vol min/aver 0.288 load imb.: force 9.8% pme mesh/force 1.087 Step Time 22647000 45294.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23627e+03 2.40809e+04 1.78801e+04 1.68995e+02 3.33307e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60331e+04 -2.33214e+03 -2.59443e+05 6.00480e+02 -1.45442e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52455e+04 -9.01965e+04 7.76551e+05 2.95706e+02 -6.76531e+01 Constr. rmsd 3.03004e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22647999 vol min/aver 0.288! load imb.: force 11.2% pme mesh/force 1.097 Step Time 22648000 45296.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51606e+03 2.41922e+04 1.79552e+04 2.02102e+02 3.46198e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61561e+04 -2.11396e+03 -2.59917e+05 5.88904e+02 -1.44958e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48986e+04 -9.00594e+04 7.76498e+05 2.93849e+02 -1.61529e+02 Constr. rmsd 2.96547e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22648999 vol min/aver 0.304! load imb.: force 27.5% pme mesh/force 0.987 Step Time 22649000 45298.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48508e+03 2.42372e+04 1.78652e+04 1.79888e+02 3.42526e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60916e+04 -2.89286e+03 -2.58877e+05 6.36520e+02 -1.44849e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46527e+04 -9.01960e+04 7.76644e+05 2.92533e+02 -3.03651e+02 Constr. rmsd 2.95838e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22649999 vol min/aver 0.314! load imb.: force 9.8% pme mesh/force 1.114 Step Time 22650000 45300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43331e+03 2.40987e+04 1.78901e+04 1.77112e+02 3.50457e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59921e+04 -2.11076e+03 -2.59192e+05 6.42013e+02 -1.44565e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51809e+04 -8.93841e+04 7.76470e+05 2.95360e+02 7.57490e+01 Constr. rmsd 2.93375e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22650999 vol min/aver 0.314! load imb.: force 10.9% pme mesh/force 1.124 Step Time 22651000 45302.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51527e+03 2.44026e+04 1.78319e+04 2.07599e+02 3.45145e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60683e+04 -2.05315e+03 -2.58806e+05 6.17165e+02 -1.43765e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53765e+04 -8.83888e+04 7.76548e+05 2.96407e+02 3.57769e+02 Constr. rmsd 2.98373e-06 DD step 22651999 vol min/aver 0.291 load imb.: force 10.2% pme mesh/force 1.104 Step Time 22652000 45304.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40534e+03 2.43775e+04 1.78881e+04 1.62325e+02 3.40727e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63407e+04 -2.40158e+03 -2.59033e+05 6.47440e+02 -1.44206e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43323e+04 -8.98739e+04 7.76612e+05 2.90818e+02 5.82921e+02 Constr. rmsd 2.85784e-06 DD step 22652999 vol min/aver 0.284 load imb.: force 10.5% pme mesh/force 1.095 Step Time 22653000 45306.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41004e+03 2.38658e+04 1.76195e+04 1.74157e+02 3.35021e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63208e+04 -1.09782e+03 -2.61006e+05 5.97439e+02 -1.45766e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47445e+04 -9.10215e+04 7.76571e+05 2.93024e+02 9.05565e+01 Constr. rmsd 2.92268e-06 DD step 22653999 vol min/aver 0.300 load imb.: force 12.2% pme mesh/force 1.069 Step Time 22654000 45308.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45513e+03 2.43412e+04 1.77290e+04 1.67607e+02 3.50146e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63849e+04 -1.69025e+03 -2.59949e+05 6.27684e+02 -1.44432e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46335e+04 -8.97987e+04 7.76801e+05 2.92430e+02 2.62323e+02 Constr. rmsd 2.90426e-06 DD step 22654999 vol min/aver 0.295 load imb.: force 9.3% pme mesh/force 1.096 Step Time 22655000 45310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56946e+03 2.49575e+04 1.78672e+04 2.48525e+02 3.40352e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61381e+04 -2.07950e+03 -2.59122e+05 5.65291e+02 -1.43452e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49828e+04 -8.84691e+04 7.76796e+05 2.94299e+02 1.98897e+01 Constr. rmsd 2.98398e-06 DD step 22655999 vol min/aver 0.281 load imb.: force 10.5% pme mesh/force 1.069 Step Time 22656000 45312.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49039e+03 2.43008e+04 1.78121e+04 2.07503e+02 3.43565e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60950e+04 -1.95717e+03 -2.59470e+05 6.03846e+02 -1.44482e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55773e+04 -8.89044e+04 7.76914e+05 2.97482e+02 2.05127e+02 Constr. rmsd 2.92467e-06 DD step 22656999 vol min/aver 0.289 load imb.: force 10.7% pme mesh/force 1.102 Step Time 22657000 45314.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41049e+03 2.45210e+04 1.77781e+04 1.79819e+02 3.40974e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61206e+04 -1.21566e+03 -2.60133e+05 5.96969e+02 -1.44332e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51344e+04 -8.91976e+04 7.76799e+05 2.95111e+02 6.38870e+02 Constr. rmsd 2.95873e-06 DD step 22657999 vol min/aver 0.296 load imb.: force 11.2% pme mesh/force 1.081 Step Time 22658000 45316.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43071e+03 2.42802e+04 1.76627e+04 2.21372e+02 3.40360e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62228e+04 -2.75563e+03 -2.58651e+05 6.14313e+02 -1.44571e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48517e+04 -8.97190e+04 7.76734e+05 2.93598e+02 1.00092e+02 Constr. rmsd 3.17947e-06 DD step 22658999 vol min/aver 0.301 load imb.: force 8.4% pme mesh/force 1.138 Step Time 22659000 45318.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24026e+03 2.43717e+04 1.76602e+04 1.86432e+02 3.37804e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61038e+04 -2.56545e+03 -2.58851e+05 6.23460e+02 -1.44853e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45647e+04 -9.02880e+04 7.76894e+05 2.92062e+02 3.70570e+02 Constr. rmsd 2.87815e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22659999 vol min/aver 0.296! load imb.: force 9.4% pme mesh/force 1.120 Step Time 22660000 45320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67264e+03 2.43929e+04 1.77716e+04 1.72555e+02 3.40182e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62095e+04 -1.95615e+03 -2.59740e+05 6.09857e+02 -1.44465e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47611e+04 -8.97042e+04 7.77035e+05 2.93113e+02 -8.12116e+01 Constr. rmsd 2.94601e-06 DD step 22660999 vol min/aver 0.303 load imb.: force 11.8% pme mesh/force 1.139 Step Time 22661000 45322.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63985e+03 2.43883e+04 1.78294e+04 1.65951e+02 3.42894e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61998e+04 -1.82621e+03 -2.59425e+05 6.20764e+02 -1.43978e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60608e+04 -8.79170e+04 7.76922e+05 3.00070e+02 7.54260e+00 Constr. rmsd 3.10334e-06 DD step 22661999 vol min/aver 0.302 load imb.: force 10.8% pme mesh/force 1.102 Step Time 22662000 45324.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54445e+03 2.44763e+04 1.76925e+04 1.78013e+02 3.39958e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62664e+04 -1.87649e+03 -2.59527e+05 6.18171e+02 -1.44228e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50050e+04 -8.92232e+04 7.77176e+05 2.94419e+02 7.20340e+02 Constr. rmsd 3.00068e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22662999 vol min/aver 0.312! load imb.: force 9.4% pme mesh/force 1.086 Step Time 22663000 45326.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51712e+03 2.42301e+04 1.80078e+04 1.64758e+02 3.41598e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61323e+04 -2.41965e+03 -2.58479e+05 6.02403e+02 -1.43828e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55689e+04 -8.82594e+04 7.77078e+05 2.97437e+02 -3.28251e+02 Constr. rmsd 3.04956e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22663999 vol min/aver 0.318! load imb.: force 9.2% pme mesh/force 1.114 Step Time 22664000 45328.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42464e+03 2.44693e+04 1.77615e+04 1.95774e+02 3.42299e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61704e+04 -2.38580e+03 -2.58954e+05 6.26059e+02 -1.44270e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52104e+04 -8.90591e+04 7.77204e+05 2.95518e+02 2.37328e+01 Constr. rmsd 3.07175e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22664999 vol min/aver 0.311! load imb.: force 10.4% pme mesh/force 1.072 Step Time 22665000 45330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38247e+03 2.40644e+04 1.77378e+04 2.10295e+02 3.39745e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62036e+04 -2.31421e+03 -2.58955e+05 6.29468e+02 -1.44644e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48611e+04 -8.97831e+04 7.77261e+05 2.93648e+02 2.95711e+01 Constr. rmsd 2.93959e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22665999 vol min/aver 0.307! load imb.: force 17.6% pme mesh/force 1.058 Step Time 22666000 45332.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49162e+03 2.43541e+04 1.79380e+04 1.86161e+02 3.47098e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64178e+04 -2.79486e+03 -2.58645e+05 6.33015e+02 -1.43948e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50245e+04 -8.89239e+04 7.77328e+05 2.94523e+02 -1.65142e-01 Constr. rmsd 3.00751e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22666999 vol min/aver 0.343! load imb.: force 14.3% pme mesh/force 1.029 Step Time 22667000 45334.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45272e+03 2.39292e+04 1.77578e+04 2.11022e+02 3.38039e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61389e+04 -2.46935e+03 -2.59717e+05 6.16293e+02 -1.45700e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45703e+04 -9.11294e+04 7.77375e+05 2.92092e+02 -1.10746e+01 Constr. rmsd 3.07606e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22667999 vol min/aver 0.358! load imb.: force 9.8% pme mesh/force 1.041 Step Time 22668000 45336.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48913e+03 2.38500e+04 1.79608e+04 2.13470e+02 3.49926e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63282e+04 -2.79064e+03 -2.59077e+05 6.52357e+02 -1.44874e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46603e+04 -9.02139e+04 7.77460e+05 2.92573e+02 1.21410e+02 Constr. rmsd 3.03097e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22668999 vol min/aver 0.352! load imb.: force 11.3% pme mesh/force 1.060 Step Time 22669000 45338.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67214e+03 2.45288e+04 1.78536e+04 1.84927e+02 3.44247e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61576e+04 -2.68149e+03 -2.59416e+05 6.54039e+02 -1.44604e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47297e+04 -8.98740e+04 7.77315e+05 2.92945e+02 -2.68294e+02 Constr. rmsd 2.94744e-06 DD step 22669999 vol min/aver 0.354 load imb.: force 10.3% pme mesh/force 1.069 Step Time 22670000 45340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27918e+03 2.45273e+04 1.78090e+04 1.73250e+02 3.37540e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60981e+04 -2.37380e+03 -2.59417e+05 6.25128e+02 -1.44903e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51675e+04 -8.97358e+04 7.77448e+05 2.95288e+02 -6.83126e+01 Constr. rmsd 2.94379e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22670999 vol min/aver 0.346! load imb.: force 9.1% pme mesh/force 1.075 Step Time 22671000 45342.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47770e+03 2.39514e+04 1.79453e+04 2.22630e+02 3.38846e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57858e+04 -2.01514e+03 -2.59656e+05 6.39148e+02 -1.45261e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44377e+04 -9.08235e+04 7.77440e+05 2.91382e+02 -3.54738e+02 Constr. rmsd 2.99879e-06 DD step 22671999 vol min/aver 0.345 load imb.: force 11.5% pme mesh/force 1.107 Step Time 22672000 45344.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60798e+03 2.41367e+04 1.79844e+04 1.81167e+02 3.50727e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62594e+04 -1.77085e+03 -2.60601e+05 6.07365e+02 -1.45087e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44235e+04 -9.06636e+04 7.77549e+05 2.91306e+02 -1.81769e+02 Constr. rmsd 3.01052e-06 DD step 22672999 vol min/aver 0.336 load imb.: force 8.6% pme mesh/force 1.126 Step Time 22673000 45346.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48610e+03 2.42229e+04 1.78315e+04 1.95682e+02 3.46004e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61433e+04 -2.34945e+03 -2.59142e+05 6.27843e+02 -1.44524e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56279e+04 -8.88963e+04 7.77381e+05 2.97753e+02 3.04706e+02 Constr. rmsd 3.13566e-06 DD step 22673999 vol min/aver 0.335 load imb.: force 6.7% pme mesh/force 1.114 Step Time 22674000 45348.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62204e+03 2.46565e+04 1.78087e+04 1.71535e+02 3.43245e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61783e+04 -2.15889e+03 -2.59378e+05 6.17415e+02 -1.44050e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51322e+04 -8.89177e+04 7.77439e+05 2.95099e+02 -1.83910e+02 Constr. rmsd 3.02753e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22674999 vol min/aver 0.332! load imb.: force 7.6% pme mesh/force 1.092 Step Time 22675000 45350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65513e+03 2.43892e+04 1.76668e+04 1.50864e+02 3.33102e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60272e+04 -2.75791e+03 -2.58166e+05 6.27068e+02 -1.44076e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50264e+04 -8.90498e+04 7.77418e+05 2.94533e+02 -6.51082e+02 Constr. rmsd 3.05303e-06 DD step 22675999 vol min/aver 0.334 load imb.: force 9.7% pme mesh/force 1.102 Step Time 22676000 45352.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62471e+03 2.41727e+04 1.78573e+04 1.96457e+02 3.45059e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60210e+04 -1.94091e+03 -2.59383e+05 6.42974e+02 -1.44358e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53377e+04 -8.90205e+04 7.77497e+05 2.96199e+02 -1.09096e+02 Constr. rmsd 3.06074e-06 DD step 22676999 vol min/aver 0.337 load imb.: force 9.5% pme mesh/force 1.107 Step Time 22677000 45354.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32867e+03 2.43733e+04 1.79275e+04 1.75895e+02 3.42163e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59834e+04 -1.90078e+03 -2.59224e+05 6.56790e+02 -1.44257e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53754e+04 -8.88820e+04 7.77560e+05 2.96401e+02 9.49248e+01 Constr. rmsd 2.89959e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22677999 vol min/aver 0.350! load imb.: force 8.3% pme mesh/force 1.069 Step Time 22678000 45356.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66348e+03 2.45301e+04 1.77986e+04 2.10772e+02 3.47511e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63072e+04 -2.64538e+03 -2.58651e+05 6.33291e+02 -1.43677e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54095e+04 -8.82679e+04 7.77793e+05 2.96584e+02 4.02340e+02 Constr. rmsd 2.83809e-06 DD step 22678999 vol min/aver 0.345 load imb.: force 8.6% pme mesh/force 1.113 Step Time 22679000 45358.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43224e+03 2.41619e+04 1.76332e+04 1.63250e+02 3.43901e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62887e+04 -1.79001e+03 -2.60475e+05 6.09270e+02 -1.45538e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57329e+04 -8.98051e+04 7.77755e+05 2.98314e+02 8.06031e+02 Constr. rmsd 2.89822e-06 DD step 22679999 vol min/aver 0.353 load imb.: force 8.9% pme mesh/force 1.126 Step Time 22680000 45360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48593e+03 2.41883e+04 1.79011e+04 2.04045e+02 3.52438e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62863e+04 -1.98220e+03 -2.59201e+05 6.33087e+02 -1.43960e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49805e+04 -8.89795e+04 7.77698e+05 2.94287e+02 2.20500e+02 Constr. rmsd 2.88485e-06 DD step 22680999 vol min/aver 0.344 load imb.: force 12.1% pme mesh/force 1.058 Step Time 22681000 45362.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43069e+03 2.43247e+04 1.79444e+04 1.55579e+02 3.54339e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61792e+04 -1.86994e+03 -2.58907e+05 6.03871e+02 -1.43595e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55320e+04 -8.80633e+04 7.77734e+05 2.97239e+02 2.06548e+02 Constr. rmsd 3.00312e-06 DD step 22681999 vol min/aver 0.332 load imb.: force 10.8% pme mesh/force 1.062 Step Time 22682000 45364.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48170e+03 2.39263e+04 1.78999e+04 1.79445e+02 3.32383e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59277e+04 -2.21080e+03 -2.59244e+05 6.26279e+02 -1.45090e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55176e+04 -8.95724e+04 7.77760e+05 2.97162e+02 -5.57083e+01 Constr. rmsd 2.95910e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22682999 vol min/aver 0.352! load imb.: force 13.0% pme mesh/force 1.086 Step Time 22683000 45366.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55223e+03 2.43597e+04 1.78960e+04 1.61184e+02 3.24627e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57994e+04 -2.37092e+03 -2.58870e+05 6.31212e+02 -1.44595e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53376e+04 -8.92576e+04 7.77760e+05 2.96199e+02 -7.68021e+01 Constr. rmsd 2.98836e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22683999 vol min/aver 0.353! load imb.: force 9.0% pme mesh/force 1.099 Step Time 22684000 45368.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63878e+03 2.44662e+04 1.80799e+04 1.61589e+02 3.47704e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57879e+04 -2.20451e+03 -2.59000e+05 6.26429e+02 -1.43967e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46472e+04 -8.93196e+04 7.77808e+05 2.92503e+02 1.94892e+01 Constr. rmsd 3.00291e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22684999 vol min/aver 0.347! load imb.: force 11.1% pme mesh/force 1.070 Step Time 22685000 45370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36815e+03 2.41777e+04 1.78689e+04 1.96495e+02 3.34508e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59186e+04 -2.15260e+03 -2.59292e+05 6.22311e+02 -1.44947e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42055e+04 -9.07416e+04 7.77829e+05 2.90139e+02 -3.53116e+02 Constr. rmsd 3.02251e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22685999 vol min/aver 0.351! load imb.: force 11.1% pme mesh/force 1.089 Step Time 22686000 45372.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40846e+03 2.40359e+04 1.77895e+04 1.77161e+02 3.35721e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62031e+04 -1.55940e+03 -2.60576e+05 6.07766e+02 -1.45556e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41682e+04 -9.13878e+04 7.77792e+05 2.89940e+02 1.72920e+02 Constr. rmsd 2.91846e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22686999 vol min/aver 0.349! load imb.: force 10.2% pme mesh/force 1.145 Step Time 22687000 45374.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31108e+03 2.42678e+04 1.78934e+04 2.29016e+02 3.41691e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60363e+04 -2.00463e+03 -2.60831e+05 6.13118e+02 -1.46068e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49916e+04 -9.10762e+04 7.78035e+05 2.94346e+02 3.43481e+02 Constr. rmsd 2.89943e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22687999 vol min/aver 0.355! load imb.: force 9.3% pme mesh/force 1.078 Step Time 22688000 45376.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65453e+03 2.38339e+04 1.77267e+04 1.97227e+02 3.43668e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59633e+04 -2.07654e+03 -2.60573e+05 6.13619e+02 -1.46224e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49353e+04 -9.12884e+04 7.78128e+05 2.94045e+02 2.33537e+02 Constr. rmsd 3.10103e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22688999 vol min/aver 0.353! load imb.: force 12.8% pme mesh/force 1.074 Step Time 22689000 45378.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64108e+03 2.41381e+04 1.79647e+04 1.75485e+02 3.33258e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60868e+04 -2.25635e+03 -2.59325e+05 6.12921e+02 -1.44630e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54303e+04 -8.91993e+04 7.78051e+05 2.96695e+02 -2.82538e+02 Constr. rmsd 3.09915e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22689999 vol min/aver 0.334! load imb.: force 12.1% pme mesh/force 1.086 Step Time 22690000 45380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44969e+03 2.44046e+04 1.78965e+04 1.75322e+02 3.37503e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59352e+04 -2.10961e+03 -2.59551e+05 5.92847e+02 -1.44832e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60695e+04 -8.87621e+04 7.78105e+05 3.00116e+02 4.20449e+02 Constr. rmsd 3.01445e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22690999 vol min/aver 0.359! load imb.: force 11.1% pme mesh/force 1.072 Step Time 22691000 45382.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56454e+03 2.45569e+04 1.79882e+04 1.98522e+02 3.38304e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59766e+04 -1.94098e+03 -2.59643e+05 6.04317e+02 -1.44312e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59151e+04 -8.83970e+04 7.78061e+05 2.99290e+02 4.48827e+02 Constr. rmsd 3.13986e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22691999 vol min/aver 0.361! load imb.: force 10.5% pme mesh/force 1.070 Step Time 22692000 45384.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40893e+03 2.43995e+04 1.78436e+04 2.18697e+02 3.30348e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59853e+04 -2.03065e+03 -2.59582e+05 6.22243e+02 -1.44831e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59616e+04 -8.88694e+04 7.78215e+05 2.99539e+02 2.85252e+01 Constr. rmsd 2.98669e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22692999 vol min/aver 0.350! load imb.: force 10.3% pme mesh/force 1.040 Step Time 22693000 45386.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39657e+03 2.40708e+04 1.79796e+04 2.06240e+02 3.45083e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60444e+04 -2.73649e+03 -2.58767e+05 5.91005e+02 -1.44764e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54670e+04 -8.92971e+04 7.78192e+05 2.96891e+02 1.51504e+02 Constr. rmsd 3.05813e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22693999 vol min/aver 0.367! load imb.: force 12.1% pme mesh/force 1.060 Step Time 22694000 45388.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45501e+03 2.43258e+04 1.78372e+04 2.16109e+02 3.49337e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61711e+04 -2.75348e+03 -2.58170e+05 6.30044e+02 -1.43795e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58863e+04 -8.79082e+04 7.78141e+05 2.99136e+02 -4.15355e+02 Constr. rmsd 3.06123e-06 DD step 22694999 vol min/aver 0.369 load imb.: force 8.8% pme mesh/force 1.108 Step Time 22695000 45390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50140e+03 2.43029e+04 1.79827e+04 2.20517e+02 3.45532e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62125e+04 -1.96500e+03 -2.59256e+05 6.12478e+02 -1.43933e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50072e+04 -8.89258e+04 7.78078e+05 2.94430e+02 -2.65915e+01 Constr. rmsd 2.85162e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22695999 vol min/aver 0.356! load imb.: force 10.9% pme mesh/force 1.112 Step Time 22696000 45392.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52587e+03 2.47823e+04 1.77230e+04 1.68560e+02 3.50788e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62786e+04 -2.36740e+03 -2.58667e+05 6.34349e+02 -1.43414e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57854e+04 -8.76287e+04 7.78149e+05 2.98596e+02 -3.61793e+02 Constr. rmsd 2.97425e-06 DD step 22696999 vol min/aver 0.362 load imb.: force 11.4% pme mesh/force 1.111 Step Time 22697000 45394.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61005e+03 2.45188e+04 1.79933e+04 1.82284e+02 3.40177e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61891e+04 -2.69860e+03 -2.58121e+05 6.71878e+02 -1.43252e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61239e+04 -8.71285e+04 7.78088e+05 3.00407e+02 -3.73521e+02 Constr. rmsd 3.00419e-06 DD step 22697999 vol min/aver 0.331 load imb.: force 10.3% pme mesh/force 1.097 Step Time 22698000 45396.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63679e+03 2.46056e+04 1.78390e+04 2.08104e+02 3.52605e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61363e+04 -2.24385e+03 -2.58989e+05 6.42265e+02 -1.43639e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52405e+04 -8.83988e+04 7.78280e+05 2.95679e+02 -1.70693e+02 Constr. rmsd 3.00994e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22698999 vol min/aver 0.329! load imb.: force 12.8% pme mesh/force 1.075 Step Time 22699000 45398.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40032e+03 2.46184e+04 1.78727e+04 1.98325e+02 3.38717e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61773e+04 -2.42675e+03 -2.58356e+05 5.82070e+02 -1.43546e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50910e+04 -8.84555e+04 7.78238e+05 2.94879e+02 -2.90189e+02 Constr. rmsd 3.13704e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22699999 vol min/aver 0.351! load imb.: force 10.6% pme mesh/force 1.047 Step Time 22700000 45400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28123e+03 2.44215e+04 1.79044e+04 2.25033e+02 3.45411e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61748e+04 -2.05007e+03 -2.59359e+05 6.29316e+02 -1.44319e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53878e+04 -8.89309e+04 7.78416e+05 2.96467e+02 1.20280e+02 Constr. rmsd 3.04009e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22700999 vol min/aver 0.364! load imb.: force 9.1% pme mesh/force 1.097 Step Time 22701000 45402.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32914e+03 2.43339e+04 1.78140e+04 1.90821e+02 3.48349e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62137e+04 -1.95141e+03 -2.59187e+05 5.96819e+02 -1.44176e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53474e+04 -8.88291e+04 7.78519e+05 2.96251e+02 4.97862e+02 Constr. rmsd 3.03273e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22701999 vol min/aver 0.364! load imb.: force 9.6% pme mesh/force 1.082 Step Time 22702000 45404.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45932e+03 2.44902e+04 1.77677e+04 1.95484e+02 3.45562e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61508e+04 -1.76870e+03 -2.59888e+05 6.40102e+02 -1.44497e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54065e+04 -8.90908e+04 7.78399e+05 2.96567e+02 2.15029e+02 Constr. rmsd 3.04093e-06 DD step 22702999 vol min/aver 0.327 load imb.: force 12.7% pme mesh/force 1.060 Step Time 22703000 45406.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55250e+03 2.40606e+04 1.78873e+04 2.45168e+02 3.42265e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61544e+04 -2.88852e+03 -2.58630e+05 6.34627e+02 -1.44561e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51906e+04 -8.93703e+04 7.78435e+05 2.95412e+02 -3.15666e+02 Constr. rmsd 2.97115e-06 DD step 22703999 vol min/aver 0.346 load imb.: force 11.4% pme mesh/force 1.083 Step Time 22704000 45408.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63085e+03 2.45144e+04 1.78667e+04 1.69099e+02 3.46434e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61412e+04 -2.01881e+03 -2.59507e+05 6.28879e+02 -1.44110e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51125e+04 -8.89978e+04 7.78400e+05 2.94994e+02 -2.40937e+02 Constr. rmsd 3.02251e-06 DD step 22704999 vol min/aver 0.356 load imb.: force 8.5% pme mesh/force 1.117 Step Time 22705000 45410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38936e+03 2.43202e+04 1.78254e+04 1.97512e+02 3.49243e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60937e+04 -2.12041e+03 -2.58965e+05 6.16336e+02 -1.44151e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52308e+04 -8.89198e+04 7.78273e+05 2.95627e+02 -3.62368e+02 Constr. rmsd 2.97935e-06 DD step 22705999 vol min/aver 0.367 load imb.: force 9.3% pme mesh/force 1.095 Step Time 22706000 45412.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40327e+03 2.44356e+04 1.79627e+04 1.82312e+02 3.52753e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61564e+04 -2.10877e+03 -2.59491e+05 6.10757e+02 -1.44321e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54042e+04 -8.89172e+04 7.78460e+05 2.96555e+02 -1.29593e+01 Constr. rmsd 2.93338e-06 DD step 22706999 vol min/aver 0.360 load imb.: force 12.0% pme mesh/force 1.118 Step Time 22707000 45414.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30326e+03 2.49165e+04 1.78757e+04 2.33361e+02 3.32191e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57449e+04 -2.09129e+03 -2.59028e+05 6.38151e+02 -1.44085e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58830e+04 -8.82024e+04 7.78658e+05 2.99118e+02 -7.68913e+01 Constr. rmsd 3.07413e-06 DD step 22707999 vol min/aver 0.362 load imb.: force 9.6% pme mesh/force 1.112 Step Time 22708000 45416.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32135e+03 2.45892e+04 1.78766e+04 1.78115e+02 3.52813e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59045e+04 -1.98699e+03 -2.59284e+05 5.85352e+02 -1.44287e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58531e+04 -8.84341e+04 7.78765e+05 2.98958e+02 5.52091e+02 Constr. rmsd 2.99062e-06 DD step 22708999 vol min/aver 0.349 load imb.: force 10.2% pme mesh/force 1.117 Step Time 22709000 45418.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41137e+03 2.41529e+04 1.78931e+04 1.51461e+02 3.54355e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60970e+04 -2.06402e+03 -2.59727e+05 6.13812e+02 -1.44928e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51121e+04 -8.98161e+04 7.78748e+05 2.94992e+02 2.20762e+02 Constr. rmsd 3.00027e-06 DD step 22709999 vol min/aver 0.326 load imb.: force 11.3% pme mesh/force 1.095 Step Time 22710000 45420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50055e+03 2.42983e+04 1.79573e+04 1.96236e+02 3.42533e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59082e+04 -2.45168e+03 -2.58731e+05 5.95873e+02 -1.44301e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51465e+04 -8.91544e+04 7.78813e+05 2.95176e+02 -1.87554e+02 Constr. rmsd 3.05155e-06 DD step 22710999 vol min/aver 0.337 load imb.: force 9.9% pme mesh/force 1.093 Step Time 22711000 45422.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40035e+03 2.41824e+04 1.77685e+04 1.53078e+02 3.45110e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62136e+04 -2.15763e+03 -2.59263e+05 5.78708e+02 -1.44673e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57881e+04 -8.88848e+04 7.78840e+05 2.98610e+02 2.79042e+01 Constr. rmsd 2.93698e-06 DD step 22711999 vol min/aver 0.339 load imb.: force 8.8% pme mesh/force 1.108 Step Time 22712000 45424.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55296e+03 2.42680e+04 1.77189e+04 1.49648e+02 3.45410e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61380e+04 -2.70695e+03 -2.58724e+05 5.93855e+02 -1.44556e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56808e+04 -8.88748e+04 7.78920e+05 2.98036e+02 3.00618e+01 Constr. rmsd 3.08895e-06 DD step 22712999 vol min/aver 0.335 load imb.: force 11.5% pme mesh/force 1.079 Step Time 22713000 45426.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54362e+03 2.44985e+04 1.78057e+04 2.33881e+02 3.36241e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61165e+04 -1.90896e+03 -2.59919e+05 6.30908e+02 -1.44637e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54471e+04 -8.91896e+04 7.79029e+05 2.96785e+02 1.72919e+02 Constr. rmsd 2.88982e-06 DD step 22713999 vol min/aver 0.320 load imb.: force 12.6% pme mesh/force 1.055 Step Time 22714000 45428.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57107e+03 2.42766e+04 1.78665e+04 1.89866e+02 3.38946e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62215e+04 -1.99533e+03 -2.59706e+05 5.98345e+02 -1.44588e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48644e+04 -8.97236e+04 7.79051e+05 2.93666e+02 -1.45279e+02 Constr. rmsd 3.03599e-06 DD step 22714999 vol min/aver 0.348 load imb.: force 9.6% pme mesh/force 1.089 Step Time 22715000 45430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41009e+03 2.43168e+04 1.78535e+04 2.05212e+02 3.34951e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60782e+04 -2.67845e+03 -2.59459e+05 5.85539e+02 -1.45339e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44413e+04 -9.08974e+04 7.79057e+05 2.91401e+02 -1.48935e+02 Constr. rmsd 2.87665e-06 DD step 22715999 vol min/aver 0.354 load imb.: force 10.3% pme mesh/force 1.089 Step Time 22716000 45432.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42891e+03 2.40409e+04 1.76920e+04 2.21857e+02 3.38204e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63349e+04 -2.21276e+03 -2.59684e+05 6.31845e+02 -1.45165e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46462e+04 -9.05183e+04 7.78986e+05 2.92498e+02 5.79739e+01 Constr. rmsd 2.98037e-06 DD step 22716999 vol min/aver 0.336 load imb.: force 9.5% pme mesh/force 1.068 Step Time 22717000 45434.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53739e+03 2.41067e+04 1.77180e+04 2.40598e+02 3.44374e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62437e+04 -2.13719e+03 -2.59706e+05 6.49157e+02 -1.44904e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50781e+04 -8.98261e+04 7.78948e+05 2.94810e+02 -2.13235e+02 Constr. rmsd 3.05149e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22717999 vol min/aver 0.326! load imb.: force 11.1% pme mesh/force 1.082 Step Time 22718000 45436.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39456e+03 2.43440e+04 1.77229e+04 1.86574e+02 3.47782e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63466e+04 -2.38309e+03 -2.59237e+05 6.14189e+02 -1.44533e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50467e+04 -8.94862e+04 7.79026e+05 2.94642e+02 -3.52085e+02 Constr. rmsd 3.05499e-06 DD step 22718999 vol min/aver 0.336 load imb.: force 12.6% pme mesh/force 1.086 Step Time 22719000 45438.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38005e+03 2.45002e+04 1.77676e+04 1.80789e+02 3.38595e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60142e+04 -2.44225e+03 -2.58790e+05 5.94799e+02 -1.44409e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61169e+04 -8.82920e+04 7.78964e+05 3.00370e+02 1.91601e+01 Constr. rmsd 3.05154e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22719999 vol min/aver 0.344! load imb.: force 16.6% pme mesh/force 1.073 Step Time 22720000 45440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46224e+03 2.45655e+04 1.78754e+04 1.94524e+02 3.52859e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61829e+04 -2.45642e+03 -2.58520e+05 6.37263e+02 -1.43530e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59663e+04 -8.75641e+04 7.78949e+05 2.99564e+02 1.33421e+02 Constr. rmsd 2.98621e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22720999 vol min/aver 0.342! load imb.: force 10.3% pme mesh/force 1.097 Step Time 22721000 45442.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53018e+03 2.46116e+04 1.77572e+04 1.96183e+02 3.40841e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60309e+04 -2.35757e+03 -2.58288e+05 6.07324e+02 -1.43504e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55678e+04 -8.79362e+04 7.78989e+05 2.97431e+02 -1.15917e+02 Constr. rmsd 2.99769e-06 DD step 22721999 vol min/aver 0.343 load imb.: force 10.7% pme mesh/force 1.054 Step Time 22722000 45444.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39891e+03 2.43112e+04 1.79721e+04 1.98782e+02 3.44279e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60933e+04 -2.48288e+03 -2.57975e+05 6.60718e+02 -1.43380e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58240e+04 -8.75557e+04 7.79062e+05 2.98802e+02 -3.08350e+02 Constr. rmsd 2.98290e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22722999 vol min/aver 0.341! load imb.: force 11.9% pme mesh/force 1.110 Step Time 22723000 45446.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34750e+03 2.41422e+04 1.80115e+04 1.84862e+02 3.45227e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58757e+04 -2.88739e+03 -2.57761e+05 6.41785e+02 -1.43993e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57012e+04 -8.82917e+04 7.79112e+05 2.98145e+02 1.33240e+02 Constr. rmsd 2.93334e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22723999 vol min/aver 0.345! load imb.: force 9.0% pme mesh/force 1.088 Step Time 22724000 45448.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49611e+03 2.45042e+04 1.78311e+04 1.42955e+02 3.41076e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61963e+04 -2.42242e+03 -2.58885e+05 6.50771e+02 -1.44075e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53557e+04 -8.87192e+04 7.79147e+05 2.96296e+02 -8.94588e+00 Constr. rmsd 2.90549e-06 DD step 22724999 vol min/aver 0.342 load imb.: force 10.6% pme mesh/force 1.070 Step Time 22725000 45450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50219e+03 2.40891e+04 1.78632e+04 2.29995e+02 3.39365e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61297e+04 -1.88100e+03 -2.59599e+05 6.54402e+02 -1.44618e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53992e+04 -8.92187e+04 7.79132e+05 2.96528e+02 -3.74718e+02 Constr. rmsd 3.13348e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22725999 vol min/aver 0.333! load imb.: force 9.1% pme mesh/force 1.109 Step Time 22726000 45452.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65952e+03 2.43815e+04 1.77320e+04 1.65098e+02 3.42753e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60217e+04 -1.72110e+03 -2.59079e+05 6.12971e+02 -1.43800e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49488e+04 -8.88512e+04 7.79200e+05 2.94118e+02 -1.45896e+02 Constr. rmsd 3.06041e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22726999 vol min/aver 0.357! load imb.: force 11.1% pme mesh/force 1.064 Step Time 22727000 45454.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51831e+03 2.44146e+04 1.78748e+04 2.02116e+02 3.39445e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59110e+04 -2.41302e+03 -2.58385e+05 6.24284e+02 -1.43858e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54284e+04 -8.84299e+04 7.79239e+05 2.96685e+02 -4.87778e+02 Constr. rmsd 3.05313e-06 DD step 22727999 vol min/aver 0.338 load imb.: force 10.6% pme mesh/force 1.092 Step Time 22728000 45456.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30754e+03 2.41830e+04 1.79552e+04 2.02100e+02 3.51065e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60912e+04 -1.87677e+03 -2.59511e+05 6.17456e+02 -1.44521e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53260e+04 -8.91947e+04 7.79274e+05 2.96136e+02 1.73380e+02 Constr. rmsd 2.99157e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22728999 vol min/aver 0.349! load imb.: force 10.8% pme mesh/force 1.052 Step Time 22729000 45458.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56176e+03 2.39184e+04 1.78204e+04 1.79450e+02 3.40578e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61281e+04 -2.08361e+03 -2.59144e+05 6.03775e+02 -1.44609e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47276e+04 -8.98819e+04 7.79377e+05 2.92934e+02 3.82431e+02 Constr. rmsd 2.96557e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22729999 vol min/aver 0.345! load imb.: force 12.4% pme mesh/force 1.093 Step Time 22730000 45460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44015e+03 2.47955e+04 1.77871e+04 1.86120e+02 3.34069e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59990e+04 -2.36544e+03 -2.58951e+05 6.13261e+02 -1.44155e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50058e+04 -8.91489e+04 7.79511e+05 2.94423e+02 -1.87305e+02 Constr. rmsd 3.06092e-06 DD step 22730999 vol min/aver 0.325 load imb.: force 11.2% pme mesh/force 1.069 Step Time 22731000 45462.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42790e+03 2.41963e+04 1.78629e+04 1.75914e+02 3.40025e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59367e+04 -2.29081e+03 -2.59045e+05 5.79778e+02 -1.44756e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49675e+04 -8.97883e+04 7.79623e+05 2.94217e+02 -1.87507e+02 Constr. rmsd 2.83397e-06 DD step 22731999 vol min/aver 0.337 load imb.: force 9.3% pme mesh/force 1.081 Step Time 22732000 45464.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52607e+03 2.43450e+04 1.78534e+04 2.05560e+02 3.46549e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60304e+04 -2.42745e+03 -2.59331e+05 5.92611e+02 -1.44740e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45879e+04 -9.01520e+04 7.79708e+05 2.92186e+02 -1.89417e+02 Constr. rmsd 2.96760e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22732999 vol min/aver 0.350! load imb.: force 10.0% pme mesh/force 1.104 Step Time 22733000 45466.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49726e+03 2.37256e+04 1.77867e+04 1.80182e+02 3.52844e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62713e+04 -2.02450e+03 -2.59735e+05 6.02449e+02 -1.45167e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48899e+04 -9.02772e+04 7.79594e+05 2.93802e+02 -1.02714e+02 Constr. rmsd 2.96321e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22733999 vol min/aver 0.335! load imb.: force 13.2% pme mesh/force 1.066 Step Time 22734000 45468.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34462e+03 2.43393e+04 1.78793e+04 1.55681e+02 3.46198e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60408e+04 -2.01540e+03 -2.59769e+05 6.33961e+02 -1.44929e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44707e+04 -9.04583e+04 7.79675e+05 2.91558e+02 1.24965e+02 Constr. rmsd 3.04495e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22734999 vol min/aver 0.342! load imb.: force 12.1% pme mesh/force 1.085 Step Time 22735000 45470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33202e+03 2.41971e+04 1.79935e+04 2.00014e+02 3.39357e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58205e+04 -1.89037e+03 -2.59638e+05 6.16505e+02 -1.44975e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53626e+04 -8.96122e+04 7.79748e+05 2.96332e+02 -8.33171e+01 Constr. rmsd 3.10354e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22735999 vol min/aver 0.353! load imb.: force 12.1% pme mesh/force 1.060 Step Time 22736000 45472.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34531e+03 2.45316e+04 1.79934e+04 1.88558e+02 3.34879e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58818e+04 -2.51073e+03 -2.58922e+05 6.34826e+02 -1.44508e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51035e+04 -8.94047e+04 7.79748e+05 2.94945e+02 -3.10717e+02 Constr. rmsd 3.02899e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22736999 vol min/aver 0.335! load imb.: force 9.5% pme mesh/force 1.088 Step Time 22737000 45474.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34547e+03 2.41957e+04 1.79953e+04 1.90086e+02 3.57081e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63242e+04 -2.56737e+03 -2.58447e+05 6.11665e+02 -1.43781e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58840e+04 -8.78967e+04 7.79817e+05 2.99123e+02 1.58211e+01 Constr. rmsd 2.99313e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22737999 vol min/aver 0.342! load imb.: force 9.5% pme mesh/force 1.084 Step Time 22738000 45476.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51568e+03 2.41368e+04 1.76986e+04 2.16432e+02 3.43391e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59803e+04 -2.04074e+03 -2.58936e+05 5.92198e+02 -1.44403e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55530e+04 -8.88502e+04 7.79883e+05 2.97352e+02 6.01594e+02 Constr. rmsd 3.03671e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22738999 vol min/aver 0.328! load imb.: force 10.5% pme mesh/force 1.138 Step Time 22739000 45478.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42881e+03 2.40641e+04 1.78879e+04 2.11622e+02 3.44593e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60920e+04 -2.67844e+03 -2.58896e+05 6.01417e+02 -1.44843e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54309e+04 -8.94121e+04 7.79843e+05 2.96698e+02 -1.88198e+02 Constr. rmsd 2.96438e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22739999 vol min/aver 0.332! load imb.: force 10.8% pme mesh/force 1.107 Step Time 22740000 45480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53619e+03 2.43760e+04 1.79799e+04 1.83110e+02 3.54975e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61425e+04 -2.61713e+03 -2.58353e+05 6.09360e+02 -1.43593e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53525e+04 -8.82406e+04 7.79773e+05 2.96278e+02 2.36932e+02 Constr. rmsd 3.05913e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22740999 vol min/aver 0.316! load imb.: force 13.8% pme mesh/force 1.075 Step Time 22741000 45482.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41545e+03 2.41284e+04 1.78927e+04 2.03300e+02 3.46489e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60146e+04 -2.42649e+03 -2.58955e+05 5.91006e+02 -1.44671e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61388e+04 -8.85323e+04 7.79790e+05 3.00487e+02 -2.15636e+02 Constr. rmsd 3.01644e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22741999 vol min/aver 0.343! load imb.: force 9.6% pme mesh/force 1.070 Step Time 22742000 45484.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43649e+03 2.40827e+04 1.79961e+04 1.90395e+02 3.43920e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59653e+04 -2.28372e+03 -2.59176e+05 6.55364e+02 -1.44694e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52385e+04 -8.94558e+04 7.79786e+05 2.95668e+02 -2.09459e+02 Constr. rmsd 3.09289e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22742999 vol min/aver 0.339! load imb.: force 13.5% pme mesh/force 1.121 Step Time 22743000 45486.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51792e+03 2.44225e+04 1.81084e+04 1.81065e+02 3.45096e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58926e+04 -2.05776e+03 -2.59210e+05 6.18961e+02 -1.44076e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51601e+04 -8.89157e+04 7.79862e+05 2.95248e+02 -1.90792e+01 Constr. rmsd 2.87591e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22743999 vol min/aver 0.330! load imb.: force 9.0% pme mesh/force 1.061 Step Time 22744000 45488.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53578e+03 2.41625e+04 1.79851e+04 1.87299e+02 3.42788e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58887e+04 -2.65060e+03 -2.58290e+05 6.46964e+02 -1.44106e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57309e+04 -8.83751e+04 7.79856e+05 2.98304e+02 -3.69385e+02 Constr. rmsd 3.01329e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22744999 vol min/aver 0.321! load imb.: force 9.8% pme mesh/force 1.065 Step Time 22745000 45490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59746e+03 2.45351e+04 1.80625e+04 1.87478e+02 3.44293e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62303e+04 -2.99149e+03 -2.57917e+05 6.49087e+02 -1.43204e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.65203e+04 -8.66834e+04 7.79992e+05 3.02529e+02 -6.19337e+02 Constr. rmsd 2.99535e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22745999 vol min/aver 0.324! load imb.: force 11.4% pme mesh/force 1.067 Step Time 22746000 45492.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50549e+03 2.43344e+04 1.79632e+04 1.91845e+02 3.49483e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61155e+04 -2.30724e+03 -2.58651e+05 6.35161e+02 -1.43718e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52824e+04 -8.84358e+04 7.79969e+05 2.95903e+02 -1.71720e+01 Constr. rmsd 2.87386e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22746999 vol min/aver 0.330! load imb.: force 11.3% pme mesh/force 1.056 Step Time 22747000 45494.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38061e+03 2.44190e+04 1.78751e+04 1.69752e+02 3.40331e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61076e+04 -2.92009e+03 -2.58073e+05 6.22992e+02 -1.44015e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54714e+04 -8.85433e+04 7.80124e+05 2.96915e+02 -5.66365e+01 Constr. rmsd 3.08972e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22747999 vol min/aver 0.343! load imb.: force 11.2% pme mesh/force 1.044 Step Time 22748000 45496.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36621e+03 2.47626e+04 1.80329e+04 1.60275e+02 3.40599e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59102e+04 -2.87763e+03 -2.58583e+05 6.13177e+02 -1.44209e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58419e+04 -8.83669e+04 7.80232e+05 2.98898e+02 5.97348e+01 Constr. rmsd 3.02375e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22748999 vol min/aver 0.339! load imb.: force 11.1% pme mesh/force 1.082 Step Time 22749000 45498.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49806e+03 2.43895e+04 1.79369e+04 1.67073e+02 3.38787e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60580e+04 -2.22685e+03 -2.58974e+05 6.21798e+02 -1.44141e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55294e+04 -8.86120e+04 7.80113e+05 2.97225e+02 3.70652e+02 Constr. rmsd 2.96045e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22749999 vol min/aver 0.350! load imb.: force 11.4% pme mesh/force 1.111 Step Time 22750000 45500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27378e+03 2.42360e+04 1.80107e+04 1.66908e+02 3.47131e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62122e+04 -2.36507e+03 -2.58499e+05 6.25865e+02 -1.43867e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50357e+04 -8.88316e+04 7.80062e+05 2.94583e+02 -2.14559e+02 Constr. rmsd 2.97589e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22750999 vol min/aver 0.338! load imb.: force 13.3% pme mesh/force 1.064 Step Time 22751000 45502.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65716e+03 2.43360e+04 1.76633e+04 1.99802e+02 3.38426e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59970e+04 -2.27048e+03 -2.58787e+05 6.28295e+02 -1.44192e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56870e+04 -8.85052e+04 7.80145e+05 2.98069e+02 -5.15427e+02 Constr. rmsd 2.99629e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22751999 vol min/aver 0.340! load imb.: force 9.2% pme mesh/force 1.101 Step Time 22752000 45504.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32875e+03 2.43333e+04 1.80681e+04 1.91850e+02 3.53490e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59231e+04 -2.09505e+03 -2.59426e+05 5.95300e+02 -1.44546e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50953e+04 -8.94509e+04 7.80120e+05 2.94902e+02 2.21037e+01 Constr. rmsd 3.01641e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22752999 vol min/aver 0.335! load imb.: force 11.8% pme mesh/force 1.105 Step Time 22753000 45506.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60632e+03 2.44546e+04 1.78795e+04 1.78096e+02 3.42306e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58626e+04 -2.26466e+03 -2.58512e+05 6.38670e+02 -1.43734e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49561e+04 -8.87781e+04 7.80206e+05 2.94157e+02 2.10664e+02 Constr. rmsd 3.19700e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22753999 vol min/aver 0.317! load imb.: force 11.7% pme mesh/force 1.113 Step Time 22754000 45508.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45146e+03 2.44384e+04 1.79262e+04 1.86383e+02 3.34713e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57714e+04 -2.31104e+03 -2.59288e+05 6.15420e+02 -1.44862e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53357e+04 -8.95264e+04 7.80274e+05 2.96189e+02 5.45465e+01 Constr. rmsd 2.88602e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22754999 vol min/aver 0.345! load imb.: force 10.5% pme mesh/force 1.057 Step Time 22755000 45510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32982e+03 2.39873e+04 1.78635e+04 1.85538e+02 3.40514e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59079e+04 -1.90966e+03 -2.59443e+05 5.99345e+02 -1.45074e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52051e+04 -8.98693e+04 7.80442e+05 2.95489e+02 -2.63062e+01 Constr. rmsd 3.01494e-06 DD step 22755999 vol min/aver 0.331 load imb.: force 23.2% pme mesh/force 1.029 Step Time 22756000 45512.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37277e+03 2.46869e+04 1.80948e+04 1.95051e+02 3.49185e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58512e+04 -2.93667e+03 -2.58149e+05 6.06861e+02 -1.43786e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52364e+04 -8.85495e+04 7.80606e+05 2.95657e+02 -3.02117e+01 Constr. rmsd 3.04292e-06 DD step 22756999 vol min/aver 0.324 load imb.: force 9.3% pme mesh/force 1.132 Step Time 22757000 45514.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47061e+03 2.41389e+04 1.79701e+04 1.85584e+02 3.44211e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60037e+04 -1.75318e+03 -2.59395e+05 6.02208e+02 -1.44335e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48986e+04 -8.94363e+04 7.80583e+05 2.93849e+02 3.37543e+02 Constr. rmsd 3.14331e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22757999 vol min/aver 0.344! load imb.: force 13.5% pme mesh/force 1.095 Step Time 22758000 45516.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50990e+03 2.40258e+04 1.78402e+04 1.88363e+02 3.43854e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61562e+04 -1.97836e+03 -2.58854e+05 6.35899e+02 -1.44037e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54900e+04 -8.85473e+04 7.80514e+05 2.97015e+02 1.32662e+02 Constr. rmsd 3.03585e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22758999 vol min/aver 0.343! load imb.: force 14.0% pme mesh/force 1.106 Step Time 22759000 45518.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50879e+03 2.43953e+04 1.79311e+04 2.42750e+02 3.45142e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58115e+04 -2.80460e+03 -2.57861e+05 5.91317e+02 -1.43733e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60082e+04 -8.77248e+04 7.80606e+05 2.99788e+02 -1.81525e+02 Constr. rmsd 3.09380e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22759999 vol min/aver 0.339! load imb.: force 10.4% pme mesh/force 1.099 Step Time 22760000 45520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40660e+03 2.41493e+04 1.78318e+04 1.67842e+02 3.47999e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59528e+04 -2.81942e+03 -2.57863e+05 6.46336e+02 -1.44048e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52551e+04 -8.87931e+04 7.80631e+05 2.95757e+02 -2.22156e+02 Constr. rmsd 3.09035e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22760999 vol min/aver 0.334! load imb.: force 10.6% pme mesh/force 1.097 Step Time 22761000 45522.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45568e+03 2.41789e+04 1.78996e+04 1.75654e+02 3.41106e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55558e+04 -2.12157e+03 -2.58297e+05 6.82747e+02 -1.44059e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52191e+04 -8.88401e+04 7.80568e+05 2.95564e+02 -4.97684e+01 Constr. rmsd 2.97445e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22761999 vol min/aver 0.334! load imb.: force 9.7% pme mesh/force 1.129 Step Time 22762000 45524.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43087e+03 2.41903e+04 1.79360e+04 1.62252e+02 3.36618e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57390e+04 -2.65422e+03 -2.58000e+05 6.27529e+02 -1.44202e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54523e+04 -8.87495e+04 7.80578e+05 2.96812e+02 -4.87833e+02 Constr. rmsd 3.00542e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22762999 vol min/aver 0.326! load imb.: force 11.7% pme mesh/force 1.090 Step Time 22763000 45526.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36469e+03 2.42458e+04 1.77572e+04 1.57225e+02 3.42778e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57855e+04 -1.73898e+03 -2.58667e+05 6.24539e+02 -1.44043e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62083e+04 -8.78348e+04 7.80567e+05 3.00859e+02 3.70977e+02 Constr. rmsd 3.12414e-06 DD step 22763999 vol min/aver 0.318 load imb.: force 10.3% pme mesh/force 1.119 Step Time 22764000 45528.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58580e+03 2.45031e+04 1.79070e+04 1.92475e+02 3.41090e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57892e+04 -2.50679e+03 -2.58229e+05 6.44260e+02 -1.43704e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57003e+04 -8.80032e+04 7.80528e+05 2.98140e+02 -6.89685e+01 Constr. rmsd 2.99784e-06 DD step 22764999 vol min/aver 0.322 load imb.: force 9.3% pme mesh/force 1.094 Step Time 22765000 45530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37988e+03 2.43847e+04 1.79811e+04 1.83389e+02 3.40360e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58100e+04 -2.44711e+03 -2.58400e+05 6.32410e+02 -1.44073e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56075e+04 -8.84650e+04 7.80742e+05 2.97643e+02 8.47212e+01 Constr. rmsd 3.03814e-06 DD step 22765999 vol min/aver 0.321 load imb.: force 11.0% pme mesh/force 1.114 Step Time 22766000 45532.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54515e+03 2.41444e+04 1.80117e+04 1.67381e+02 3.32066e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57638e+04 -2.53493e+03 -2.57798e+05 6.71426e+02 -1.43709e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62330e+04 -8.74756e+04 7.80772e+05 3.00992e+02 -2.91378e+02 Constr. rmsd 2.97666e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22766999 vol min/aver 0.318! load imb.: force 11.5% pme mesh/force 1.097 Step Time 22767000 45534.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50533e+03 2.45644e+04 1.80538e+04 1.64913e+02 3.46674e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59980e+04 -2.84988e+03 -2.58099e+05 5.95742e+02 -1.43600e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57423e+04 -8.78581e+04 7.80937e+05 2.98365e+02 -4.83963e+02 Constr. rmsd 3.05658e-06 DD step 22767999 vol min/aver 0.318 load imb.: force 14.1% pme mesh/force 1.080 Step Time 22768000 45536.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53637e+03 2.45461e+04 1.81003e+04 1.69489e+02 3.51994e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58933e+04 -2.76184e+03 -2.57752e+05 6.23855e+02 -1.43125e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55520e+04 -8.75726e+04 7.80974e+05 2.97346e+02 2.70991e+01 Constr. rmsd 3.01024e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22768999 vol min/aver 0.330! load imb.: force 8.0% pme mesh/force 1.135 Step Time 22769000 45538.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.73244e+03 2.43372e+04 1.80762e+04 1.90223e+02 3.59716e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60572e+04 -2.38929e+03 -2.58323e+05 6.04534e+02 -1.43117e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56094e+04 -8.75078e+04 7.81002e+05 2.97654e+02 2.78732e+01 Constr. rmsd 2.88931e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22769999 vol min/aver 0.309! load imb.: force 8.5% pme mesh/force 1.118 Step Time 22770000 45540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46861e+03 2.43976e+04 1.78030e+04 1.68666e+02 3.35985e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59244e+04 -2.80164e+03 -2.58490e+05 5.90792e+02 -1.44579e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53322e+04 -8.92466e+04 7.80945e+05 2.96170e+02 -5.83955e+02 Constr. rmsd 2.92474e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22770999 vol min/aver 0.315! load imb.: force 10.2% pme mesh/force 1.119 Step Time 22771000 45542.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53924e+03 2.43447e+04 1.78245e+04 1.65097e+02 3.52432e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60300e+04 -2.20835e+03 -2.58920e+05 5.83497e+02 -1.44117e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47255e+04 -8.93914e+04 7.81015e+05 2.92922e+02 5.32487e+02 Constr. rmsd 2.83372e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22771999 vol min/aver 0.307! load imb.: force 12.6% pme mesh/force 1.095 Step Time 22772000 45544.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48840e+03 2.39090e+04 1.78276e+04 1.58267e+02 3.37264e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58056e+04 -2.47767e+03 -2.58550e+05 5.83893e+02 -1.44882e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51779e+04 -8.97038e+04 7.80989e+05 2.95344e+02 -4.80005e+02 Constr. rmsd 2.94016e-06 DD step 22772999 vol min/aver 0.303 load imb.: force 9.4% pme mesh/force 1.102 Step Time 22773000 45546.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33013e+03 2.40081e+04 1.77259e+04 2.13621e+02 3.58362e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64137e+04 -2.85411e+03 -2.59150e+05 5.97737e+02 -1.45131e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48413e+04 -9.02896e+04 7.81116e+05 2.93542e+02 -1.56860e+02 Constr. rmsd 3.02077e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22773999 vol min/aver 0.308! load imb.: force 12.0% pme mesh/force 1.118 Step Time 22774000 45548.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43265e+03 2.45100e+04 1.78128e+04 2.20177e+02 3.48461e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59997e+04 -2.60379e+03 -2.58770e+05 5.94536e+02 -1.44319e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50879e+04 -8.92316e+04 7.81093e+05 2.94862e+02 1.58317e+02 Constr. rmsd 3.06320e-06 DD step 22774999 vol min/aver 0.315 load imb.: force 13.4% pme mesh/force 1.074 Step Time 22775000 45550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45786e+03 2.41450e+04 1.78520e+04 1.70493e+02 3.47854e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58664e+04 -2.82855e+03 -2.58029e+05 6.09662e+02 -1.44278e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51017e+04 -8.91759e+04 7.81021e+05 2.94936e+02 -3.94506e+02 Constr. rmsd 2.97240e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22775999 vol min/aver 0.332! load imb.: force 10.3% pme mesh/force 1.086 Step Time 22776000 45552.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.15515e+03 2.41094e+04 1.77688e+04 2.03788e+02 3.42364e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63465e+04 -2.05982e+03 -2.59682e+05 6.16211e+02 -1.45118e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50719e+04 -9.00461e+04 7.81148e+05 2.94777e+02 5.12192e+01 Constr. rmsd 3.08455e-06 DD step 22776999 vol min/aver 0.339 load imb.: force 10.2% pme mesh/force 1.078 Step Time 22777000 45554.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42101e+03 2.43911e+04 1.78039e+04 1.99763e+02 3.41559e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58438e+04 -3.07618e+03 -2.58428e+05 6.40720e+02 -1.44788e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44278e+04 -9.03600e+04 7.81364e+05 2.91329e+02 -2.53008e+02 Constr. rmsd 3.03238e-06 DD step 22777999 vol min/aver 0.327 load imb.: force 9.0% pme mesh/force 1.113 Step Time 22778000 45556.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48787e+03 2.43445e+04 1.77804e+04 1.94049e+02 3.34942e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60220e+04 -3.23351e+03 -2.57925e+05 6.11893e+02 -1.44369e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54928e+04 -8.88758e+04 7.81215e+05 2.97029e+02 -7.04867e+02 Constr. rmsd 3.16277e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22778999 vol min/aver 0.323! load imb.: force 9.3% pme mesh/force 1.061 Step Time 22779000 45558.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41975e+03 2.42751e+04 1.77260e+04 1.81472e+02 3.43410e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61404e+04 -2.10721e+03 -2.59108e+05 6.12989e+02 -1.44425e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53009e+04 -8.91242e+04 7.81550e+05 2.96002e+02 3.46877e+02 Constr. rmsd 2.87268e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22779999 vol min/aver 0.350! load imb.: force 10.0% pme mesh/force 1.081 Step Time 22780000 45560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54019e+03 2.42005e+04 1.78471e+04 1.77047e+02 3.42101e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61683e+04 -2.82862e+03 -2.58040e+05 5.84441e+02 -1.43931e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47599e+04 -8.91707e+04 7.81447e+05 2.93106e+02 -4.99572e+02 Constr. rmsd 2.98120e-06 DD step 22780999 vol min/aver 0.348 load imb.: force 12.0% pme mesh/force 1.075 Step Time 22781000 45562.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53881e+03 2.46475e+04 1.79040e+04 1.94704e+02 3.48207e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64090e+04 -2.74093e+03 -2.58208e+05 6.12576e+02 -1.43160e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51700e+04 -8.79904e+04 7.81402e+05 2.95302e+02 3.15397e+02 Constr. rmsd 3.06333e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22781999 vol min/aver 0.343! load imb.: force 11.2% pme mesh/force 1.072 Step Time 22782000 45564.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54378e+03 2.44297e+04 1.79080e+04 1.77850e+02 3.43984e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60663e+04 -1.94712e+03 -2.59087e+05 5.94692e+02 -1.43874e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60366e+04 -8.78371e+04 7.81532e+05 2.99940e+02 4.87986e+02 Constr. rmsd 3.12224e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22782999 vol min/aver 0.333! load imb.: force 10.0% pme mesh/force 1.092 Step Time 22783000 45566.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41486e+03 2.46569e+04 1.79446e+04 1.50263e+02 3.44930e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61719e+04 -2.10433e+03 -2.59090e+05 5.92810e+02 -1.43814e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53719e+04 -8.84417e+04 7.81450e+05 2.96382e+02 1.95918e+02 Constr. rmsd 3.05331e-06 DD step 22783999 vol min/aver 0.338 load imb.: force 10.7% pme mesh/force 1.100 Step Time 22784000 45568.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48852e+03 2.44264e+04 1.78781e+04 1.97190e+02 3.41048e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61751e+04 -2.34361e+03 -2.58676e+05 6.24897e+02 -1.43819e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48342e+04 -8.89844e+04 7.81470e+05 2.93504e+02 1.27155e+02 Constr. rmsd 2.99577e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22784999 vol min/aver 0.318! load imb.: force 11.8% pme mesh/force 1.068 Step Time 22785000 45570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60343e+03 2.42177e+04 1.79378e+04 2.13111e+02 3.43498e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62012e+04 -1.78901e+03 -2.59491e+05 6.21726e+02 -1.44050e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54647e+04 -8.85853e+04 7.81607e+05 2.96879e+02 1.59230e+02 Constr. rmsd 3.09775e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22785999 vol min/aver 0.343! load imb.: force 10.4% pme mesh/force 1.119 Step Time 22786000 45572.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29509e+03 2.46420e+04 1.80648e+04 1.61318e+02 3.44951e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63568e+04 -2.03556e+03 -2.59245e+05 6.33517e+02 -1.43677e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57853e+04 -8.78918e+04 7.81593e+05 2.98595e+02 5.62122e+02 Constr. rmsd 3.09685e-06 DD step 22786999 vol min/aver 0.319 load imb.: force 11.7% pme mesh/force 1.092 Step Time 22787000 45574.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36381e+03 2.46443e+04 1.78306e+04 2.24936e+02 3.45914e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62306e+04 -2.63803e+03 -2.58493e+05 6.14858e+02 -1.43763e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51256e+04 -8.86377e+04 7.81518e+05 2.95064e+02 -1.79249e+02 Constr. rmsd 2.95188e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22787999 vol min/aver 0.338! load imb.: force 20.5% pme mesh/force 1.050 Step Time 22788000 45576.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50554e+03 2.43268e+04 1.78554e+04 1.62173e+02 3.41064e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60510e+04 -2.00277e+03 -2.59844e+05 5.92137e+02 -1.44943e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49904e+04 -8.99526e+04 7.81648e+05 2.94340e+02 3.66080e+02 Constr. rmsd 2.89286e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22788999 vol min/aver 0.335! load imb.: force 8.5% pme mesh/force 1.086 Step Time 22789000 45578.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51929e+03 2.41317e+04 1.77093e+04 1.95084e+02 3.41833e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63683e+04 -1.96715e+03 -2.59662e+05 6.07489e+02 -1.44680e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47976e+04 -8.98825e+04 7.81690e+05 2.93308e+02 3.55668e+01 Constr. rmsd 2.90669e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22789999 vol min/aver 0.348! load imb.: force 13.1% pme mesh/force 1.117 Step Time 22790000 45580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58442e+03 2.40022e+04 1.79644e+04 1.88822e+02 3.40357e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60775e+04 -2.64563e+03 -2.58967e+05 5.98809e+02 -1.44793e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59376e+04 -8.88549e+04 7.81880e+05 2.99410e+02 2.68041e+02 Constr. rmsd 2.93578e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22790999 vol min/aver 0.344! load imb.: force 9.7% pme mesh/force 1.089 Step Time 22791000 45582.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44182e+03 2.43969e+04 1.79648e+04 1.68560e+02 3.39485e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63376e+04 -2.19438e+03 -2.59713e+05 6.38249e+02 -1.44565e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59069e+04 -8.86580e+04 7.81931e+05 2.99246e+02 -4.07193e+01 Constr. rmsd 3.07129e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22791999 vol min/aver 0.331! load imb.: force 8.9% pme mesh/force 1.097 Step Time 22792000 45584.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52951e+03 2.42450e+04 1.79625e+04 1.82398e+02 3.46475e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60691e+04 -2.85065e+03 -2.58615e+05 5.79318e+02 -1.44433e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44562e+04 -8.99769e+04 7.82086e+05 2.91481e+02 2.36361e+02 Constr. rmsd 2.94316e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22792999 vol min/aver 0.333! load imb.: force 11.0% pme mesh/force 1.071 Step Time 22793000 45586.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53860e+03 2.44913e+04 1.79825e+04 1.88527e+02 3.37315e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62484e+04 -2.30799e+03 -2.59290e+05 6.25305e+02 -1.44150e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49152e+04 -8.92352e+04 7.82145e+05 2.93938e+02 3.53389e+02 Constr. rmsd 2.86179e-06 DD step 22793999 vol min/aver 0.324 load imb.: force 11.8% pme mesh/force 1.133 Step Time 22794000 45588.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41153e+03 2.45015e+04 1.80271e+04 1.66651e+02 3.36671e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61721e+04 -3.04526e+03 -2.58098e+05 5.97531e+02 -1.43900e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55535e+04 -8.83469e+04 7.81969e+05 2.97354e+02 -2.04772e+02 Constr. rmsd 3.18533e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22794999 vol min/aver 0.321! load imb.: force 12.0% pme mesh/force 1.107 Step Time 22795000 45590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66398e+03 2.44969e+04 1.80782e+04 1.89122e+02 3.38909e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61032e+04 -1.52046e+03 -2.59594e+05 6.36471e+02 -1.43557e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53360e+04 -8.82212e+04 7.82100e+05 2.96190e+02 4.95882e+02 Constr. rmsd 3.06173e-06 DD step 22795999 vol min/aver 0.334 load imb.: force 10.7% pme mesh/force 1.113 Step Time 22796000 45592.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56393e+03 2.42637e+04 1.80424e+04 1.59801e+02 3.34760e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61709e+04 -2.28844e+03 -2.59394e+05 6.40352e+02 -1.44493e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60123e+04 -8.84812e+04 7.82083e+05 2.99810e+02 2.30948e+02 Constr. rmsd 3.12597e-06 DD step 22796999 vol min/aver 0.328 load imb.: force 9.4% pme mesh/force 1.062 Step Time 22797000 45594.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64483e+03 2.40352e+04 1.78928e+04 2.24145e+02 3.45700e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61172e+04 -2.69568e+03 -2.58760e+05 6.35415e+02 -1.44449e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51333e+04 -8.93155e+04 7.82095e+05 2.95105e+02 -1.85275e+02 Constr. rmsd 2.85619e-06 DD step 22797999 vol min/aver 0.323 load imb.: force 10.1% pme mesh/force 1.085 Step Time 22798000 45596.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41648e+03 2.44312e+04 1.79205e+04 2.09369e+02 3.57362e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61949e+04 -1.65063e+03 -2.59836e+05 6.39017e+02 -1.44101e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51023e+04 -8.89990e+04 7.82163e+05 2.94939e+02 5.67814e+02 Constr. rmsd 3.10307e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22798999 vol min/aver 0.322! load imb.: force 8.2% pme mesh/force 1.103 Step Time 22799000 45598.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55142e+03 2.43336e+04 1.80205e+04 2.01335e+02 3.41876e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60823e+04 -2.16514e+03 -2.58720e+05 6.45339e+02 -1.43632e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56766e+04 -8.79554e+04 7.81920e+05 2.98013e+02 8.38027e+01 Constr. rmsd 3.00076e-06 DD step 22799999 vol min/aver 0.333 load imb.: force 9.5% pme mesh/force 1.080 Step Time 22800000 45600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65880e+03 2.43579e+04 1.79589e+04 2.00165e+02 3.43455e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60545e+04 -2.54254e+03 -2.58299e+05 5.95531e+02 -1.43581e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57615e+04 -8.78193e+04 7.81943e+05 2.98467e+02 -5.61104e+02 Constr. rmsd 2.95075e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22800999 vol min/aver 0.332! load imb.: force 8.3% pme mesh/force 1.097 Step Time 22801000 45602.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29874e+03 2.42126e+04 1.79698e+04 2.41966e+02 3.40752e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58710e+04 -1.35606e+03 -2.59834e+05 6.56411e+02 -1.44532e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53870e+04 -8.91454e+04 7.82180e+05 2.96463e+02 1.69959e+02 Constr. rmsd 3.01069e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22801999 vol min/aver 0.341! load imb.: force 10.9% pme mesh/force 1.083 Step Time 22802000 45604.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46776e+03 2.42391e+04 1.77574e+04 1.56338e+02 3.35470e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59389e+04 -2.17144e+03 -2.59224e+05 6.13925e+02 -1.44867e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54271e+04 -8.94398e+04 7.82298e+05 2.96678e+02 -9.32614e+01 Constr. rmsd 2.98599e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22802999 vol min/aver 0.324! load imb.: force 8.7% pme mesh/force 1.105 Step Time 22803000 45606.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36895e+03 2.42290e+04 1.80293e+04 1.90932e+02 3.55063e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59401e+04 -2.27693e+03 -2.58983e+05 6.19661e+02 -1.44331e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50759e+04 -8.92549e+04 7.82230e+05 2.94798e+02 1.70445e+01 Constr. rmsd 2.97766e-06 DD step 22803999 vol min/aver 0.296 load imb.: force 10.8% pme mesh/force 1.096 Step Time 22804000 45608.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44309e+03 2.43796e+04 1.78806e+04 1.69805e+02 3.43445e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60568e+04 -2.12771e+03 -2.59227e+05 6.30894e+02 -1.44359e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57841e+04 -8.85749e+04 7.82358e+05 2.98588e+02 2.50358e+02 Constr. rmsd 3.00730e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22804999 vol min/aver 0.309! load imb.: force 9.6% pme mesh/force 1.131 Step Time 22805000 45610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49425e+03 2.44297e+04 1.79809e+04 1.98376e+02 3.36852e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59279e+04 -2.36510e+03 -2.58164e+05 6.25488e+02 -1.43504e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59910e+04 -8.75126e+04 7.82501e+05 2.99696e+02 8.13981e+01 Constr. rmsd 3.04860e-06 DD step 22805999 vol min/aver 0.302 load imb.: force 9.1% pme mesh/force 1.086 Step Time 22806000 45612.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61757e+03 2.41978e+04 1.78770e+04 1.92418e+02 3.45473e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59850e+04 -2.12494e+03 -2.59124e+05 6.26939e+02 -1.44297e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52011e+04 -8.90962e+04 7.82609e+05 2.95468e+02 9.98392e+01 Constr. rmsd 2.95687e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22806999 vol min/aver 0.315! load imb.: force 12.5% pme mesh/force 1.128 Step Time 22807000 45614.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30540e+03 2.45351e+04 1.79555e+04 1.55856e+02 3.48479e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58718e+04 -2.87248e+03 -2.58012e+05 6.19875e+02 -1.43956e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55951e+04 -8.83608e+04 7.82483e+05 2.97577e+02 -1.65958e+02 Constr. rmsd 3.04750e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22807999 vol min/aver 0.318! load imb.: force 12.5% pme mesh/force 1.068 Step Time 22808000 45616.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55283e+03 2.41885e+04 1.81247e+04 1.93443e+02 3.33251e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57212e+04 -2.04170e+03 -2.58698e+05 6.15177e+02 -1.44012e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59917e+04 -8.80200e+04 7.82541e+05 2.99700e+02 3.99201e+01 Constr. rmsd 3.07011e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22808999 vol min/aver 0.317! load imb.: force 10.9% pme mesh/force 1.087 Step Time 22809000 45618.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40379e+03 2.42248e+04 1.76815e+04 1.96315e+02 3.40228e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58160e+04 -2.01952e+03 -2.59246e+05 6.14955e+02 -1.44926e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48641e+04 -9.00615e+04 7.82550e+05 2.93664e+02 3.34982e+02 Constr. rmsd 2.91463e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22809999 vol min/aver 0.320! load imb.: force 9.8% pme mesh/force 1.155 Step Time 22810000 45620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52445e+03 2.42137e+04 1.78938e+04 1.40233e+02 3.46940e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57016e+04 -2.48721e+03 -2.58525e+05 6.18013e+02 -1.44451e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47181e+04 -8.97324e+04 7.82561e+05 2.92883e+02 -3.90623e+01 Constr. rmsd 2.98009e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22810999 vol min/aver 0.325! load imb.: force 9.9% pme mesh/force 1.107 Step Time 22811000 45622.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54539e+03 2.41061e+04 1.78392e+04 1.99948e+02 3.48160e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59178e+04 -2.38623e+03 -2.59297e+05 6.38016e+02 -1.44955e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47725e+04 -9.01830e+04 7.82634e+05 2.93174e+02 -2.38066e+02 Constr. rmsd 2.93500e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22811999 vol min/aver 0.316! load imb.: force 11.2% pme mesh/force 1.116 Step Time 22812000 45624.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59786e+03 2.42650e+04 1.79955e+04 1.86281e+02 3.34379e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58031e+04 -2.61281e+03 -2.58436e+05 6.23510e+02 -1.44234e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56126e+04 -8.86211e+04 7.82583e+05 2.97671e+02 -4.62557e+01 Constr. rmsd 2.92448e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22812999 vol min/aver 0.317! load imb.: force 8.7% pme mesh/force 1.117 Step Time 22813000 45626.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28128e+03 2.39746e+04 1.80324e+04 2.38162e+02 3.51341e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57471e+04 -2.39959e+03 -2.58445e+05 6.38456e+02 -1.44420e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52332e+04 -8.91865e+04 7.82539e+05 2.95640e+02 -4.77804e+01 Constr. rmsd 2.88814e-06 DD step 22813999 vol min/aver 0.327 load imb.: force 12.9% pme mesh/force 1.129 Step Time 22814000 45628.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30400e+03 2.39125e+04 1.79094e+04 1.95326e+02 3.50494e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55020e+04 -2.05820e+03 -2.58771e+05 6.37649e+02 -1.44864e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55714e+04 -8.92923e+04 7.82547e+05 2.97450e+02 7.32460e+01 Constr. rmsd 2.95920e-06 DD step 22814999 vol min/aver 0.320 load imb.: force 8.3% pme mesh/force 1.105 Step Time 22815000 45630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54419e+03 2.41940e+04 1.80658e+04 1.95743e+02 3.48456e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55998e+04 -2.24855e+03 -2.58610e+05 6.44776e+02 -1.44130e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50006e+04 -8.91292e+04 7.82741e+05 2.94395e+02 4.28274e+02 Constr. rmsd 2.87896e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22815999 vol min/aver 0.296! load imb.: force 12.5% pme mesh/force 1.095 Step Time 22816000 45632.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35593e+03 2.41646e+04 1.79391e+04 1.70930e+02 3.40715e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56551e+04 -2.63949e+03 -2.58795e+05 5.85043e+02 -1.45156e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46982e+04 -9.04582e+04 7.82842e+05 2.92776e+02 -2.61548e+02 Constr. rmsd 2.91005e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22816999 vol min/aver 0.307! load imb.: force 10.3% pme mesh/force 1.066 Step Time 22817000 45634.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52100e+03 2.40458e+04 1.78960e+04 2.11241e+02 3.53644e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58801e+04 -2.22699e+03 -2.59106e+05 6.39588e+02 -1.44603e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50667e+04 -8.95364e+04 7.82856e+05 2.94749e+02 3.46672e+02 Constr. rmsd 2.92657e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22817999 vol min/aver 0.313! load imb.: force 10.5% pme mesh/force 1.120 Step Time 22818000 45636.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37654e+03 2.41218e+04 1.79895e+04 1.54557e+02 3.39533e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57930e+04 -2.22367e+03 -2.59168e+05 6.12345e+02 -1.44949e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54124e+04 -8.95361e+04 7.82805e+05 2.96599e+02 -2.28363e+02 Constr. rmsd 2.99304e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22818999 vol min/aver 0.319! load imb.: force 9.9% pme mesh/force 1.089 Step Time 22819000 45638.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42892e+03 2.45508e+04 1.80436e+04 1.93314e+02 3.48567e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59285e+04 -1.69322e+03 -2.59373e+05 6.34983e+02 -1.43800e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51197e+04 -8.86803e+04 7.82930e+05 2.95032e+02 7.13228e+02 Constr. rmsd 2.94323e-06 DD step 22819999 vol min/aver 0.317 load imb.: force 8.6% pme mesh/force 1.100 Step Time 22820000 45640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44448e+03 2.45771e+04 1.78440e+04 1.83978e+02 3.40860e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58575e+04 -2.16559e+03 -2.58984e+05 6.44516e+02 -1.44189e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48912e+04 -8.92981e+04 7.82995e+05 2.93809e+02 -2.20687e+02 Constr. rmsd 2.93218e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22820999 vol min/aver 0.312! load imb.: force 11.4% pme mesh/force 1.099 Step Time 22821000 45642.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70392e+03 2.38457e+04 1.78605e+04 1.53691e+02 3.55731e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59791e+04 -2.57278e+03 -2.58266e+05 6.26971e+02 -1.44112e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48677e+04 -8.92439e+04 7.82906e+05 2.93684e+02 -1.42977e+02 Constr. rmsd 2.98920e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22821999 vol min/aver 0.322! load imb.: force 11.4% pme mesh/force 1.047 Step Time 22822000 45644.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53956e+03 2.44770e+04 1.79260e+04 1.92917e+02 3.41489e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57134e+04 -2.77242e+03 -2.58097e+05 6.18057e+02 -1.43987e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50566e+04 -8.89308e+04 7.82876e+05 2.94694e+02 -3.49687e+02 Constr. rmsd 2.97992e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22822999 vol min/aver 0.322! load imb.: force 9.9% pme mesh/force 1.094 Step Time 22823000 45646.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43053e+03 2.41431e+04 1.80275e+04 1.83647e+02 3.53295e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56964e+04 -1.66748e+03 -2.59923e+05 6.60960e+02 -1.44916e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52648e+04 -8.96509e+04 7.82841e+05 2.95809e+02 3.51933e+01 Constr. rmsd 2.93776e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22823999 vol min/aver 0.324! load imb.: force 10.3% pme mesh/force 1.085 Step Time 22824000 45648.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59923e+03 2.44072e+04 1.78594e+04 2.08733e+02 3.47837e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57489e+04 -2.42709e+03 -2.58788e+05 6.05104e+02 -1.44309e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50929e+04 -8.92156e+04 7.82925e+05 2.94889e+02 -1.59039e+02 Constr. rmsd 2.95483e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22824999 vol min/aver 0.326! load imb.: force 8.7% pme mesh/force 1.131 Step Time 22825000 45650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48504e+03 2.41956e+04 1.78885e+04 1.87807e+02 3.47928e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58557e+04 -2.59785e+03 -2.58192e+05 6.11563e+02 -1.44086e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55420e+04 -8.85441e+04 7.82953e+05 2.97293e+02 -1.94803e+02 Constr. rmsd 2.98841e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22825999 vol min/aver 0.339! load imb.: force 11.0% pme mesh/force 1.144 Step Time 22826000 45652.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49384e+03 2.40790e+04 1.79713e+04 2.09432e+02 3.51514e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58874e+04 -1.78235e+03 -2.59048e+05 6.34206e+02 -1.44040e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60247e+04 -8.80152e+04 7.82987e+05 2.99876e+02 3.23567e+02 Constr. rmsd 2.99201e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22826999 vol min/aver 0.296! load imb.: force 16.0% pme mesh/force 1.101 Step Time 22827000 45654.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69014e+03 2.38030e+04 1.79566e+04 1.81433e+02 3.39732e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56625e+04 -2.11835e+03 -2.58585e+05 6.18577e+02 -1.44394e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51087e+04 -8.92852e+04 7.83028e+05 2.94973e+02 -4.34568e+02 Constr. rmsd 2.88883e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22827999 vol min/aver 0.314! load imb.: force 10.1% pme mesh/force 1.094 Step Time 22828000 45656.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46012e+03 2.38005e+04 1.78769e+04 2.00101e+02 3.53374e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59349e+04 -2.30919e+03 -2.58677e+05 6.45804e+02 -1.44534e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50474e+04 -8.94862e+04 7.83078e+05 2.94646e+02 2.20491e+02 Constr. rmsd 2.98841e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22828999 vol min/aver 0.342! load imb.: force 8.7% pme mesh/force 1.108 Step Time 22829000 45658.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60155e+03 2.42892e+04 1.79016e+04 1.63763e+02 3.53463e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60133e+04 -2.64036e+03 -2.58225e+05 6.14497e+02 -1.43747e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52462e+04 -8.85007e+04 7.83149e+05 2.95709e+02 1.09323e+02 Constr. rmsd 2.97249e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22829999 vol min/aver 0.330! load imb.: force 12.8% pme mesh/force 1.083 Step Time 22830000 45660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38226e+03 2.43144e+04 1.78514e+04 1.56009e+02 3.44684e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57621e+04 -2.43729e+03 -2.58616e+05 6.08040e+02 -1.44533e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50008e+04 -8.95318e+04 7.83175e+05 2.94396e+02 -2.10411e+02 Constr. rmsd 2.92915e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 22830999 vol min/aver 0.291! load imb.: force 11.5% pme mesh/force 1.137 Step Time 22831000 45662.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49273e+03 2.44328e+04 1.79631e+04 1.55483e+02 3.40033e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56993e+04 -2.20791e+03 -2.58829e+05 6.75133e+02 -1.44218e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49217e+04 -8.92966e+04 7.83177e+05 2.93973e+02 -6.37774e+02 Constr. rmsd 2.89642e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22831999 vol min/aver 0.292! load imb.: force 12.0% pme mesh/force 1.112 Step Time 22832000 45664.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36024e+03 2.44709e+04 1.80334e+04 1.56770e+02 3.41919e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58190e+04 -2.67203e+03 -2.58360e+05 6.12627e+02 -1.44160e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45401e+04 -8.96199e+04 7.83390e+05 2.91930e+02 3.63466e+00 Constr. rmsd 2.82292e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22832999 vol min/aver 0.300! load imb.: force 11.4% pme mesh/force 1.103 Step Time 22833000 45666.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59084e+03 2.39736e+04 1.79443e+04 2.12909e+02 3.38434e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56136e+04 -2.41522e+03 -2.58262e+05 6.47519e+02 -1.44310e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59560e+04 -8.83543e+04 7.83257e+05 2.99509e+02 -5.31017e+01 Constr. rmsd 2.92740e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22833999 vol min/aver 0.301! load imb.: force 10.0% pme mesh/force 1.084 Step Time 22834000 45668.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51437e+03 2.41003e+04 1.79724e+04 2.20043e+02 3.40820e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58004e+04 -2.20152e+03 -2.59231e+05 6.21028e+02 -1.44796e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47657e+04 -9.00299e+04 7.83462e+05 2.93137e+02 4.32433e+02 Constr. rmsd 2.83136e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22834999 vol min/aver 0.311! load imb.: force 9.3% pme mesh/force 1.096 Step Time 22835000 45670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41542e+03 2.39568e+04 1.79869e+04 1.91529e+02 3.52539e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59002e+04 -1.92773e+03 -2.59481e+05 6.25071e+02 -1.44807e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52577e+04 -8.95496e+04 7.83532e+05 2.95771e+02 5.45719e+02 Constr. rmsd 3.00998e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22835999 vol min/aver 0.312! load imb.: force 10.7% pme mesh/force 1.077 Step Time 22836000 45672.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50013e+03 2.40363e+04 1.80741e+04 1.85545e+02 3.49704e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57184e+04 -2.39463e+03 -2.58848e+05 6.35563e+02 -1.44595e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52738e+04 -8.93214e+04 7.83558e+05 2.95857e+02 1.24957e+02 Constr. rmsd 3.03286e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22836999 vol min/aver 0.331! load imb.: force 7.8% pme mesh/force 1.141 Step Time 22837000 45674.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27394e+03 2.44013e+04 1.78538e+04 1.99921e+02 3.36143e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55961e+04 -2.28215e+03 -2.59602e+05 6.07787e+02 -1.45590e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47350e+04 -9.08547e+04 7.83648e+05 2.92973e+02 -8.03114e+01 Constr. rmsd 3.07680e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22837999 vol min/aver 0.356! load imb.: force 12.2% pme mesh/force 1.117 Step Time 22838000 45676.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31658e+03 2.42702e+04 1.80763e+04 2.14604e+02 3.38452e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56316e+04 -1.71682e+03 -2.59443e+05 6.16940e+02 -1.44649e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44815e+04 -9.01676e+04 7.83729e+05 2.91616e+02 3.99563e+02 Constr. rmsd 3.00834e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22838999 vol min/aver 0.343! load imb.: force 9.2% pme mesh/force 1.139 Step Time 22839000 45678.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50370e+03 2.40603e+04 1.80415e+04 1.79241e+02 3.38686e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57445e+04 -2.02686e+03 -2.59736e+05 6.27411e+02 -1.45219e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45976e+04 -9.06212e+04 7.83635e+05 2.92238e+02 -1.87123e+02 Constr. rmsd 3.00664e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22839999 vol min/aver 0.338! load imb.: force 9.1% pme mesh/force 1.106 Step Time 22840000 45680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46953e+03 2.40072e+04 1.79531e+04 1.63736e+02 3.39662e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57251e+04 -1.42160e+03 -2.59857e+05 5.89358e+02 -1.44974e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45875e+04 -9.03869e+04 7.83559e+05 2.92183e+02 3.68143e+02 Constr. rmsd 2.93969e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22840999 vol min/aver 0.312! load imb.: force 11.2% pme mesh/force 1.095 Step Time 22841000 45682.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34179e+03 2.41573e+04 1.80536e+04 1.83455e+02 3.41453e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54162e+04 -2.37759e+03 -2.58766e+05 6.38435e+02 -1.44938e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59949e+04 -8.89430e+04 7.83512e+05 2.99717e+02 1.55147e+02 Constr. rmsd 3.12737e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22841999 vol min/aver 0.303! load imb.: force 25.0% pme mesh/force 1.020 Step Time 22842000 45684.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63592e+03 2.47233e+04 1.79057e+04 1.63933e+02 3.42974e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.52097e+04 -2.08255e+03 -2.58287e+05 6.50278e+02 -1.43651e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56238e+04 -8.80275e+04 7.83609e+05 2.97731e+02 -2.03407e+02 Constr. rmsd 2.97284e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 22842999 vol min/aver 0.307! load imb.: force 10.0% pme mesh/force 1.100 Step Time 22843000 45686.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53698e+03 2.44675e+04 1.78773e+04 1.84503e+02 3.49836e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56864e+04 -1.81904e+03 -2.58929e+05 6.46954e+02 -1.43851e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64004e+04 -8.74501e+04 7.83603e+05 3.01888e+02 -6.06447e+01 Constr. rmsd 2.98508e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22843999 vol min/aver 0.297! load imb.: force 11.6% pme mesh/force 1.115 Step Time 22844000 45688.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35662e+03 2.50051e+04 1.80774e+04 1.55041e+02 3.54198e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55003e+04 -2.86274e+03 -2.58003e+05 6.34731e+02 -1.43595e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61024e+04 -8.74925e+04 7.83927e+05 3.00292e+02 5.72029e+02 Constr. rmsd 3.00193e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22844999 vol min/aver 0.292! load imb.: force 10.7% pme mesh/force 1.105 Step Time 22845000 45690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45926e+03 2.43170e+04 1.79208e+04 1.69565e+02 3.48609e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56535e+04 -2.63910e+03 -2.59013e+05 5.97850e+02 -1.45048e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53040e+04 -8.97441e+04 7.83960e+05 2.96019e+02 2.83205e+02 Constr. rmsd 3.00661e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22845999 vol min/aver 0.289! load imb.: force 10.1% pme mesh/force 1.099 Step Time 22846000 45692.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50577e+03 2.42265e+04 1.77961e+04 2.00098e+02 3.38087e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54517e+04 -2.94489e+03 -2.58521e+05 6.28878e+02 -1.45276e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52047e+04 -9.00717e+04 7.83913e+05 2.95487e+02 -9.00594e+02 Constr. rmsd 3.06317e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22846999 vol min/aver 0.292! load imb.: force 10.0% pme mesh/force 1.122 Step Time 22847000 45694.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43247e+03 2.41190e+04 1.79826e+04 1.84614e+02 3.54269e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55083e+04 -3.02219e+03 -2.58347e+05 6.48332e+02 -1.44951e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50820e+04 -8.98694e+04 7.83966e+05 2.94831e+02 2.29104e+02 Constr. rmsd 3.05005e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22847999 vol min/aver 0.277! load imb.: force 10.2% pme mesh/force 1.106 Step Time 22848000 45696.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30351e+03 2.41441e+04 1.80264e+04 1.83672e+02 3.46382e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55159e+04 -2.05965e+03 -2.59100e+05 6.07355e+02 -1.44915e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51818e+04 -8.97330e+04 7.84044e+05 2.95364e+02 1.61580e+02 Constr. rmsd 3.08886e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22848999 vol min/aver 0.296! load imb.: force 9.5% pme mesh/force 1.075 Step Time 22849000 45698.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62409e+03 2.41269e+04 1.81655e+04 1.71016e+02 3.48978e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56191e+04 -2.55844e+03 -2.58504e+05 6.58755e+02 -1.44207e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52149e+04 -8.89925e+04 7.83937e+05 2.95542e+02 5.57527e+00 Constr. rmsd 3.16643e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22849999 vol min/aver 0.298! load imb.: force 10.1% pme mesh/force 1.104 Step Time 22850000 45700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41171e+03 2.42149e+04 1.79724e+04 1.81210e+02 3.40487e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54014e+04 -2.46322e+03 -2.58703e+05 6.38984e+02 -1.44941e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49145e+04 -9.00261e+04 7.84012e+05 2.93934e+02 -2.02028e+02 Constr. rmsd 2.89437e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22850999 vol min/aver 0.307! load imb.: force 14.6% pme mesh/force 1.086 Step Time 22851000 45702.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50148e+03 2.44547e+04 1.81305e+04 1.80862e+02 3.54047e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53202e+04 -2.32176e+03 -2.58502e+05 6.33351e+02 -1.44062e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60699e+04 -8.79920e+04 7.84195e+05 3.00118e+02 5.16275e+02 Constr. rmsd 3.01732e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22851999 vol min/aver 0.298! load imb.: force 10.3% pme mesh/force 1.129 Step Time 22852000 45704.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47062e+03 2.43213e+04 1.81658e+04 2.41424e+02 3.53873e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56448e+04 -2.36703e+03 -2.58488e+05 6.28730e+02 -1.43844e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54384e+04 -8.84051e+04 7.84088e+05 2.96738e+02 9.24310e+01 Constr. rmsd 2.98525e-06 DD step 22852999 vol min/aver 0.317 load imb.: force 12.3% pme mesh/force 1.070 Step Time 22853000 45706.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50210e+03 2.42074e+04 1.78666e+04 1.72893e+02 3.51141e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57377e+04 -2.11461e+03 -2.59138e+05 5.90999e+02 -1.44664e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49809e+04 -8.96827e+04 7.84181e+05 2.94289e+02 1.02865e+02 Constr. rmsd 2.98703e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22853999 vol min/aver 0.301! load imb.: force 10.3% pme mesh/force 1.131 Step Time 22854000 45708.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58272e+03 2.39075e+04 1.79559e+04 1.52884e+02 3.49850e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56044e+04 -2.04428e+03 -2.59203e+05 6.13328e+02 -1.44933e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52737e+04 -8.96589e+04 7.84355e+05 2.95857e+02 4.96256e+02 Constr. rmsd 3.03421e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22854999 vol min/aver 0.339! load imb.: force 10.0% pme mesh/force 1.079 Step Time 22855000 45710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41316e+03 2.41297e+04 1.81069e+04 1.99196e+02 3.46152e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55636e+04 -2.29454e+03 -2.59101e+05 5.84173e+02 -1.44937e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52276e+04 -8.97096e+04 7.84338e+05 2.95610e+02 1.53325e+01 Constr. rmsd 2.83596e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22855999 vol min/aver 0.312! load imb.: force 8.2% pme mesh/force 1.109 Step Time 22856000 45712.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45817e+03 2.43306e+04 1.81355e+04 1.76094e+02 3.44230e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55684e+04 -2.62043e+03 -2.58781e+05 5.95064e+02 -1.44695e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45044e+04 -9.01907e+04 7.84381e+05 2.91739e+02 -5.82475e+02 Constr. rmsd 2.78359e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22856999 vol min/aver 0.332! load imb.: force 12.0% pme mesh/force 1.109 Step Time 22857000 45714.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60331e+03 2.44180e+04 1.78815e+04 1.73648e+02 3.31495e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59572e+04 -2.43422e+03 -2.59189e+05 6.15387e+02 -1.44659e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50119e+04 -8.96476e+04 7.84497e+05 2.94455e+02 -9.61646e+01 Constr. rmsd 2.88886e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22857999 vol min/aver 0.335! load imb.: force 7.8% pme mesh/force 1.080 Step Time 22858000 45716.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47197e+03 2.39938e+04 1.79685e+04 2.34727e+02 3.43148e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57975e+04 -2.10707e+03 -2.59775e+05 6.59926e+02 -1.45324e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51129e+04 -9.02110e+04 7.84423e+05 2.94996e+02 -2.09225e+02 Constr. rmsd 2.92436e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22858999 vol min/aver 0.333! load imb.: force 9.6% pme mesh/force 1.142 Step Time 22859000 45718.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43176e+03 2.43965e+04 1.77440e+04 1.74529e+02 3.40623e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58229e+04 -2.53027e+03 -2.58992e+05 6.82991e+02 -1.44864e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50395e+04 -8.98242e+04 7.84434e+05 2.94603e+02 -8.38888e+01 Constr. rmsd 2.91759e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22859999 vol min/aver 0.313! load imb.: force 11.0% pme mesh/force 1.071 Step Time 22860000 45720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48598e+03 2.45118e+04 1.79082e+04 1.84102e+02 3.45303e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56108e+04 -1.77253e+03 -2.59326e+05 6.10912e+02 -1.44334e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51802e+04 -8.91537e+04 7.84602e+05 2.95356e+02 2.98122e+02 Constr. rmsd 2.97519e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22860999 vol min/aver 0.319! load imb.: force 10.0% pme mesh/force 1.114 Step Time 22861000 45722.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58010e+03 2.42460e+04 1.82301e+04 1.61240e+02 3.41466e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57751e+04 -2.89143e+03 -2.57775e+05 5.59496e+02 -1.43700e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49695e+04 -8.87303e+04 7.84707e+05 2.94228e+02 -1.67887e+02 Constr. rmsd 3.02502e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22861999 vol min/aver 0.311! load imb.: force 8.7% pme mesh/force 1.079 Step Time 22862000 45724.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53017e+03 2.40416e+04 1.80324e+04 1.69510e+02 3.42562e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59327e+04 -1.97248e+03 -2.59681e+05 6.14271e+02 -1.44907e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46610e+04 -9.02461e+04 7.84630e+05 2.92577e+02 -2.98459e+02 Constr. rmsd 3.01122e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22862999 vol min/aver 0.318! load imb.: force 10.6% pme mesh/force 1.139 Step Time 22863000 45726.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54298e+03 2.44261e+04 1.79222e+04 1.72522e+02 3.36212e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57501e+04 -1.96194e+03 -2.59146e+05 6.05172e+02 -1.44326e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50967e+04 -8.92298e+04 7.84579e+05 2.94909e+02 1.65685e+02 Constr. rmsd 3.00310e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22863999 vol min/aver 0.330! load imb.: force 20.0% pme mesh/force 1.065 Step Time 22864000 45728.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53228e+03 2.41835e+04 1.80345e+04 1.93368e+02 3.42704e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57122e+04 -1.53409e+03 -2.59454e+05 6.30002e+02 -1.44275e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51979e+04 -8.90771e+04 7.84674e+05 2.95451e+02 2.84290e+02 Constr. rmsd 2.96065e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22864999 vol min/aver 0.337! load imb.: force 10.2% pme mesh/force 1.103 Step Time 22865000 45730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47017e+03 2.38434e+04 1.80916e+04 1.75096e+02 3.43154e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58366e+04 -2.55933e+03 -2.59406e+05 6.18462e+02 -1.45499e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50499e+04 -9.04487e+04 7.84813e+05 2.94658e+02 3.28351e+02 Constr. rmsd 2.98351e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22865999 vol min/aver 0.325! load imb.: force 10.6% pme mesh/force 1.110 Step Time 22866000 45732.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52616e+03 2.41843e+04 1.79750e+04 1.79676e+02 3.52071e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58156e+04 -2.60268e+03 -2.58974e+05 6.43900e+02 -1.44731e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43405e+04 -9.03904e+04 7.84837e+05 2.90861e+02 3.31986e+01 Constr. rmsd 3.01259e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22866999 vol min/aver 0.333! load imb.: force 11.4% pme mesh/force 1.142 Step Time 22867000 45734.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53538e+03 2.39510e+04 1.79130e+04 1.69934e+02 3.53077e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57514e+04 -2.43121e+03 -2.58756e+05 6.23563e+02 -1.44712e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52774e+04 -8.94344e+04 7.84799e+05 2.95877e+02 1.93630e+02 Constr. rmsd 3.05518e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22867999 vol min/aver 0.314! load imb.: force 11.4% pme mesh/force 1.108 Step Time 22868000 45736.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46457e+03 2.42202e+04 1.80519e+04 1.58284e+02 3.55488e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57149e+04 -2.64219e+03 -2.59044e+05 6.46899e+02 -1.44875e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50110e+04 -8.98637e+04 7.84889e+05 2.94450e+02 2.81388e+02 Constr. rmsd 2.94569e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22868999 vol min/aver 0.321! load imb.: force 10.4% pme mesh/force 1.110 Step Time 22869000 45738.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39100e+03 2.41095e+04 1.79957e+04 2.16466e+02 3.49338e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56429e+04 -2.14959e+03 -2.60228e+05 6.38511e+02 -1.45890e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46019e+04 -9.12883e+04 7.84914e+05 2.92261e+02 -9.32925e+01 Constr. rmsd 2.91802e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22869999 vol min/aver 0.342! load imb.: force 9.0% pme mesh/force 1.106 Step Time 22870000 45740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48315e+03 2.41678e+04 1.80330e+04 1.99002e+02 3.46757e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57616e+04 -2.42415e+03 -2.59837e+05 6.34120e+02 -1.45515e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45161e+04 -9.09986e+04 7.84936e+05 2.91802e+02 -3.21260e+01 Constr. rmsd 2.88524e-06 DD step 22870999 vol min/aver 0.328 load imb.: force 9.5% pme mesh/force 1.106 Step Time 22871000 45742.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49250e+03 2.38311e+04 1.79036e+04 1.30589e+02 3.43953e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57812e+04 -1.95617e+03 -2.60349e+05 6.12351e+02 -1.46114e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46247e+04 -9.14892e+04 7.84878e+05 2.92383e+02 8.56604e+01 Constr. rmsd 2.93520e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22871999 vol min/aver 0.337! load imb.: force 12.6% pme mesh/force 1.073 Step Time 22872000 45744.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41532e+03 2.41363e+04 1.81470e+04 1.86923e+02 3.42796e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58772e+04 -2.05092e+03 -2.59789e+05 6.11289e+02 -1.45038e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44793e+04 -9.05587e+04 7.84839e+05 2.91605e+02 -1.29847e+02 Constr. rmsd 2.99873e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22872999 vol min/aver 0.335! load imb.: force 13.0% pme mesh/force 1.087 Step Time 22873000 45746.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49458e+03 2.39998e+04 1.79127e+04 1.61969e+02 3.56971e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58460e+04 -2.33026e+03 -2.59529e+05 5.71523e+02 -1.45303e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51814e+04 -9.01213e+04 7.84868e+05 2.95363e+02 -7.33719e+01 Constr. rmsd 2.95197e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22873999 vol min/aver 0.342! load imb.: force 11.0% pme mesh/force 1.125 Step Time 22874000 45748.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52328e+03 2.41214e+04 1.78378e+04 1.75696e+02 3.44894e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57709e+04 -1.52054e+03 -2.59728e+05 6.44484e+02 -1.44726e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55042e+04 -8.92219e+04 7.84893e+05 2.97091e+02 2.48274e+02 Constr. rmsd 2.98310e-06 DD step 22874999 vol min/aver 0.306 load imb.: force 11.6% pme mesh/force 1.134 Step Time 22875000 45750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52274e+03 2.40662e+04 1.79042e+04 1.83632e+02 3.45822e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60276e+04 -2.73730e+03 -2.58479e+05 6.15437e+02 -1.44438e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54586e+04 -8.89795e+04 7.84930e+05 2.96846e+02 -3.20753e+02 Constr. rmsd 2.93780e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22875999 vol min/aver 0.311! load imb.: force 12.8% pme mesh/force 1.108 Step Time 22876000 45752.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59063e+03 2.41606e+04 1.76955e+04 2.18484e+02 3.48658e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60832e+04 -2.78908e+03 -2.58658e+05 6.34961e+02 -1.44577e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52607e+04 -8.93165e+04 7.85153e+05 2.95787e+02 -2.85280e+02 Constr. rmsd 2.84885e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22876999 vol min/aver 0.325! load imb.: force 8.9% pme mesh/force 1.112 Step Time 22877000 45754.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43517e+03 2.40273e+04 1.79131e+04 2.09214e+02 3.35116e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58369e+04 -2.61002e+03 -2.59152e+05 5.56746e+02 -1.45432e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46796e+04 -9.07528e+04 7.85073e+05 2.92677e+02 -2.73081e+02 Constr. rmsd 2.92521e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22877999 vol min/aver 0.285! load imb.: force 10.8% pme mesh/force 1.081 Step Time 22878000 45756.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43013e+03 2.43857e+04 1.79101e+04 1.73767e+02 3.47245e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58282e+04 -2.28336e+03 -2.59656e+05 6.36691e+02 -1.45103e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49338e+04 -9.01689e+04 7.85197e+05 2.94037e+02 -1.63156e+02 Constr. rmsd 2.85556e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22878999 vol min/aver 0.301! load imb.: force 12.2% pme mesh/force 1.110 Step Time 22879000 45758.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45442e+03 2.42837e+04 1.80910e+04 1.88500e+02 3.40484e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58313e+04 -2.28606e+03 -2.58402e+05 6.08315e+02 -1.43826e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48410e+04 -8.89846e+04 7.85216e+05 2.93541e+02 -3.04798e+02 Constr. rmsd 3.22417e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22879999 vol min/aver 0.305! load imb.: force 10.4% pme mesh/force 1.076 Step Time 22880000 45760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49809e+03 2.41993e+04 1.78788e+04 1.90534e+02 3.49265e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60461e+04 -2.37443e+03 -2.59533e+05 5.95729e+02 -1.45007e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52178e+04 -8.97887e+04 7.85379e+05 2.95558e+02 3.81917e+02 Constr. rmsd 2.94092e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22880999 vol min/aver 0.305! load imb.: force 8.5% pme mesh/force 1.100 Step Time 22881000 45762.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49596e+03 2.38940e+04 1.80379e+04 2.01187e+02 3.48920e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56738e+04 -2.37076e+03 -2.59339e+05 6.18701e+02 -1.45299e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47831e+04 -9.05162e+04 7.85316e+05 2.93231e+02 -3.07490e+02 Constr. rmsd 2.99237e-06 DD step 22881999 vol min/aver 0.313 load imb.: force 10.6% pme mesh/force 1.096 Step Time 22882000 45764.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53473e+03 2.41973e+04 1.79324e+04 1.84950e+02 3.54109e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58511e+04 -2.83764e+03 -2.59116e+05 5.85621e+02 -1.45126e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47690e+04 -9.03574e+04 7.85279e+05 2.93155e+02 3.11470e+01 Constr. rmsd 2.97708e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22882999 vol min/aver 0.334! load imb.: force 20.3% pme mesh/force 1.053 Step Time 22883000 45766.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40988e+03 2.39466e+04 1.78196e+04 1.68197e+02 3.38702e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58375e+04 -1.47523e+03 -2.60139e+05 6.18320e+02 -1.45427e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54025e+04 -9.00245e+04 7.85174e+05 2.96546e+02 5.18387e+01 Constr. rmsd 2.95961e-06 DD step 22883999 vol min/aver 0.314 load imb.: force 9.1% pme mesh/force 1.103 Step Time 22884000 45768.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57483e+03 2.45653e+04 1.78924e+04 1.57596e+02 3.35497e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57870e+04 -3.02704e+03 -2.58058e+05 6.57593e+02 -1.44096e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51538e+04 -8.89418e+04 7.85250e+05 2.95215e+02 -2.58023e+02 Constr. rmsd 3.09246e-06 DD step 22884999 vol min/aver 0.330 load imb.: force 11.5% pme mesh/force 1.092 Step Time 22885000 45770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50188e+03 2.41415e+04 1.78849e+04 1.81289e+02 3.54277e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59761e+04 -2.19736e+03 -2.59310e+05 6.17298e+02 -1.44662e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53895e+04 -8.92725e+04 7.85267e+05 2.96477e+02 1.24776e+02 Constr. rmsd 3.05991e-06 DD step 22885999 vol min/aver 0.325 load imb.: force 7.7% pme mesh/force 1.103 Step Time 22886000 45772.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45622e+03 2.41530e+04 1.78247e+04 1.84545e+02 3.54691e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60722e+04 -1.99283e+03 -2.59298e+05 5.89251e+02 -1.44464e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55271e+04 -8.89370e+04 7.85344e+05 2.97213e+02 7.06234e+02 Constr. rmsd 3.06379e-06 DD step 22886999 vol min/aver 0.310 load imb.: force 9.6% pme mesh/force 1.104 Step Time 22887000 45774.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63826e+03 2.46027e+04 1.79458e+04 2.31319e+02 3.44027e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59063e+04 -1.62594e+03 -2.59830e+05 6.24528e+02 -1.44067e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52908e+04 -8.87758e+04 7.85437e+05 2.95948e+02 9.47408e+01 Constr. rmsd 2.89706e-06 DD step 22887999 vol min/aver 0.347 load imb.: force 7.2% pme mesh/force 1.103 Step Time 22888000 45776.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51044e+03 2.45930e+04 1.79742e+04 1.73949e+02 3.49771e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59447e+04 -1.80690e+03 -2.59198e+05 6.28757e+02 -1.43682e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52474e+04 -8.84347e+04 7.85484e+05 2.95716e+02 4.25101e+02 Constr. rmsd 2.84571e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22888999 vol min/aver 0.349! load imb.: force 14.5% pme mesh/force 1.079 Step Time 22889000 45778.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57511e+03 2.41329e+04 1.82682e+04 2.07128e+02 3.52114e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58295e+04 -2.10188e+03 -2.58711e+05 6.11315e+02 -1.43668e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48536e+04 -8.88140e+04 7.85464e+05 2.93608e+02 -1.26091e+02 Constr. rmsd 2.94068e-06 DD step 22889999 vol min/aver 0.351 load imb.: force 10.8% pme mesh/force 1.071 Step Time 22890000 45780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54581e+03 2.43306e+04 1.81401e+04 1.86512e+02 3.46015e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59487e+04 -1.99138e+03 -2.59694e+05 6.10419e+02 -1.44463e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58069e+04 -8.86564e+04 7.85593e+05 2.98710e+02 4.59188e+01 Constr. rmsd 2.99305e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22890999 vol min/aver 0.323! load imb.: force 10.9% pme mesh/force 1.077 Step Time 22891000 45782.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58949e+03 2.44903e+04 1.81818e+04 2.07633e+02 3.44527e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57089e+04 -2.31920e+03 -2.58329e+05 5.97049e+02 -1.43427e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48385e+04 -8.85890e+04 7.85526e+05 2.93527e+02 -4.59444e+02 Constr. rmsd 2.91956e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22891999 vol min/aver 0.283! load imb.: force 12.4% pme mesh/force 1.061 Step Time 22892000 45784.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33480e+03 2.43070e+04 1.80980e+04 1.71804e+02 3.51473e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59299e+04 -2.76354e+03 -2.58393e+05 6.26862e+02 -1.44173e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50052e+04 -8.91681e+04 7.85484e+05 2.94420e+02 -1.69122e+02 Constr. rmsd 3.06149e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22892999 vol min/aver 0.305! load imb.: force 9.6% pme mesh/force 1.087 Step Time 22893000 45786.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58842e+03 2.43654e+04 1.80369e+04 2.20920e+02 3.48126e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58403e+04 -2.12463e+03 -2.58857e+05 6.41312e+02 -1.43807e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54101e+04 -8.83971e+04 7.85535e+05 2.96587e+02 -1.11194e+02 Constr. rmsd 2.99915e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22893999 vol min/aver 0.296! load imb.: force 8.5% pme mesh/force 1.103 Step Time 22894000 45788.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57201e+03 2.47142e+04 1.79866e+04 1.96469e+02 3.40709e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57308e+04 -2.51712e+03 -2.58808e+05 6.50149e+02 -1.44068e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49002e+04 -8.91674e+04 7.85698e+05 2.93858e+02 -9.06243e+01 Constr. rmsd 2.99459e-06 DD step 22894999 vol min/aver 0.299 load imb.: force 9.7% pme mesh/force 1.120 Step Time 22895000 45790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60462e+03 2.43875e+04 1.80185e+04 1.85716e+02 3.45844e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56477e+04 -2.66395e+03 -2.57791e+05 6.06388e+02 -1.43546e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57860e+04 -8.77602e+04 7.85635e+05 2.98599e+02 3.54071e+02 Constr. rmsd 3.03898e-06 DD step 22895999 vol min/aver 0.302 load imb.: force 12.2% pme mesh/force 1.093 Step Time 22896000 45792.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54434e+03 2.44165e+04 1.80284e+04 2.12195e+02 3.40156e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57228e+04 -2.81271e+03 -2.57945e+05 5.60045e+02 -1.43871e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52834e+04 -8.85880e+04 7.85713e+05 2.95909e+02 -2.18302e+02 Constr. rmsd 3.06219e-06 DD step 22896999 vol min/aver 0.327 load imb.: force 9.8% pme mesh/force 1.058 Step Time 22897000 45794.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45147e+03 2.42780e+04 1.80270e+04 2.11294e+02 3.48544e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59930e+04 -2.99103e+03 -2.58564e+05 6.08155e+02 -1.44501e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55300e+04 -8.89708e+04 7.85820e+05 2.97229e+02 -2.14044e+02 Constr. rmsd 2.99774e-06 DD step 22897999 vol min/aver 0.335 load imb.: force 10.1% pme mesh/force 1.083 Step Time 22898000 45796.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31759e+03 2.42217e+04 1.81329e+04 2.19221e+02 3.40135e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58207e+04 -2.79091e+03 -2.58971e+05 6.17581e+02 -1.45031e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55882e+04 -8.94430e+04 7.85843e+05 2.97540e+02 -4.67864e+02 Constr. rmsd 3.03236e-06 DD step 22898999 vol min/aver 0.303 load imb.: force 10.1% pme mesh/force 1.092 Step Time 22899000 45798.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48075e+03 2.45439e+04 1.79213e+04 1.49761e+02 3.47098e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59140e+04 -2.37388e+03 -2.59463e+05 6.01207e+02 -1.44755e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56213e+04 -8.91334e+04 7.86030e+05 2.97717e+02 -1.10254e+02 Constr. rmsd 3.02282e-06 DD step 22899999 vol min/aver 0.313 load imb.: force 10.0% pme mesh/force 1.088 Step Time 22900000 45800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44836e+03 2.45009e+04 1.80735e+04 1.62149e+02 3.48472e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58624e+04 -2.52397e+03 -2.58792e+05 6.13324e+02 -1.44170e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56247e+04 -8.85456e+04 7.86035e+05 2.97735e+02 4.62581e+02 Constr. rmsd 2.92351e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22900999 vol min/aver 0.314! load imb.: force 9.2% pme mesh/force 1.062 Step Time 22901000 45802.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29553e+03 2.42056e+04 1.80178e+04 1.97000e+02 3.56831e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61700e+04 -1.66223e+03 -2.59890e+05 6.31309e+02 -1.44467e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47717e+04 -8.96954e+04 7.86087e+05 2.93169e+02 8.03705e+02 Constr. rmsd 2.94636e-06 DD step 22901999 vol min/aver 0.342 load imb.: force 12.6% pme mesh/force 1.083 Step Time 22902000 45804.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30350e+03 2.42675e+04 1.79363e+04 1.80992e+02 3.44877e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58139e+04 -2.36222e+03 -2.58634e+05 6.18000e+02 -1.44427e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58095e+04 -8.86173e+04 7.86058e+05 2.98724e+02 1.56898e+02 Constr. rmsd 3.08165e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22902999 vol min/aver 0.332! load imb.: force 10.9% pme mesh/force 1.079 Step Time 22903000 45806.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35299e+03 2.46330e+04 1.80710e+04 1.65558e+02 3.50373e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55629e+04 -2.65302e+03 -2.58219e+05 6.01833e+02 -1.43981e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48015e+04 -8.91796e+04 7.86100e+05 2.93329e+02 7.22867e+01 Constr. rmsd 2.98510e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22903999 vol min/aver 0.354! load imb.: force 8.6% pme mesh/force 1.085 Step Time 22904000 45808.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43021e+03 2.43517e+04 1.79362e+04 1.80066e+02 3.33275e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56924e+04 -2.35278e+03 -2.58991e+05 6.43527e+02 -1.44777e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49709e+04 -8.98059e+04 7.86166e+05 2.94236e+02 1.57784e+02 Constr. rmsd 3.00385e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22904999 vol min/aver 0.319! load imb.: force 10.9% pme mesh/force 1.071 Step Time 22905000 45810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47772e+03 2.41292e+04 1.80248e+04 1.63245e+02 3.53280e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57615e+04 -1.83887e+03 -2.60160e+05 6.56729e+02 -1.45253e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52079e+04 -9.00448e+04 7.86173e+05 2.95504e+02 4.16129e+02 Constr. rmsd 3.02258e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22905999 vol min/aver 0.330! load imb.: force 12.7% pme mesh/force 1.095 Step Time 22906000 45812.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49890e+03 2.43758e+04 1.80760e+04 1.96143e+02 3.47847e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59668e+04 -2.81487e+03 -2.58413e+05 6.62731e+02 -1.43973e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44663e+04 -8.95070e+04 7.86163e+05 2.91535e+02 1.41695e+02 Constr. rmsd 2.97400e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22906999 vol min/aver 0.329! load imb.: force 11.7% pme mesh/force 1.097 Step Time 22907000 45814.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25443e+03 2.46278e+04 1.79613e+04 1.67727e+02 3.37491e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56390e+04 -2.37152e+03 -2.58804e+05 6.03932e+02 -1.44547e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50353e+04 -8.95115e+04 7.86173e+05 2.94581e+02 9.50804e+01 Constr. rmsd 2.87368e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22907999 vol min/aver 0.345! load imb.: force 9.6% pme mesh/force 1.075 Step Time 22908000 45816.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54904e+03 2.43647e+04 1.78042e+04 1.52270e+02 3.24291e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55431e+04 -2.69654e+03 -2.58361e+05 6.30993e+02 -1.44770e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46569e+04 -9.01135e+04 7.86293e+05 2.92555e+02 -4.05211e+02 Constr. rmsd 2.99869e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22908999 vol min/aver 0.327! load imb.: force 9.8% pme mesh/force 1.082 Step Time 22909000 45818.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64047e+03 2.43956e+04 1.78798e+04 1.65324e+02 3.51002e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60717e+04 -2.10431e+03 -2.58800e+05 6.85383e+02 -1.43556e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58243e+04 -8.77314e+04 7.86250e+05 2.98804e+02 -1.25449e+02 Constr. rmsd 3.03937e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22909999 vol min/aver 0.335! load imb.: force 10.6% pme mesh/force 1.093 Step Time 22910000 45820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36034e+03 2.44634e+04 1.78879e+04 1.82263e+02 3.37998e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55553e+04 -2.11062e+03 -2.58736e+05 6.23803e+02 -1.44393e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57977e+04 -8.85956e+04 7.86242e+05 2.98661e+02 2.14295e+02 Constr. rmsd 3.06068e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22910999 vol min/aver 0.326! load imb.: force 10.5% pme mesh/force 1.130 Step Time 22911000 45822.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43164e+03 2.38110e+04 1.79141e+04 1.67039e+02 3.40675e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59378e+04 -2.18482e+03 -2.59152e+05 6.29068e+02 -1.45039e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52054e+04 -8.98339e+04 7.86329e+05 2.95491e+02 -2.47505e+02 Constr. rmsd 3.01707e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22911999 vol min/aver 0.315! load imb.: force 12.6% pme mesh/force 1.095 Step Time 22912000 45824.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47341e+03 2.40246e+04 1.78390e+04 1.78095e+02 3.44187e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59617e+04 -1.94355e+03 -2.59263e+05 6.27347e+02 -1.44660e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47700e+04 -8.98904e+04 7.86428e+05 2.93160e+02 1.02610e+02 Constr. rmsd 2.94551e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22912999 vol min/aver 0.295! load imb.: force 10.1% pme mesh/force 1.090 Step Time 22913000 45826.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43134e+03 2.47485e+04 1.79383e+04 1.57881e+02 3.43904e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58145e+04 -2.11670e+03 -2.58479e+05 6.11137e+02 -1.43455e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52391e+04 -8.82160e+04 7.86521e+05 2.95671e+02 5.51333e+02 Constr. rmsd 2.94206e-06 DD step 22913999 vol min/aver 0.297 load imb.: force 10.9% pme mesh/force 1.081 Step Time 22914000 45828.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57815e+03 2.44853e+04 1.78389e+04 1.68911e+02 3.46428e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59920e+04 -2.03320e+03 -2.59362e+05 6.52823e+02 -1.44215e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59391e+04 -8.82761e+04 7.86627e+05 2.99418e+02 2.89670e+02 Constr. rmsd 3.06048e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22914999 vol min/aver 0.312! load imb.: force 12.3% pme mesh/force 1.101 Step Time 22915000 45830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48906e+03 2.42080e+04 1.79444e+04 1.88371e+02 3.41637e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60871e+04 -3.26384e+03 -2.57893e+05 6.40918e+02 -1.44183e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52771e+04 -8.89056e+04 7.86622e+05 2.95875e+02 -2.15734e+02 Constr. rmsd 3.17642e-06 DD step 22915999 vol min/aver 0.323 load imb.: force 9.8% pme mesh/force 1.094 Step Time 22916000 45832.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41304e+03 2.46042e+04 1.80199e+04 1.78667e+02 3.52122e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60385e+04 -2.06924e+03 -2.58892e+05 6.60495e+02 -1.43525e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51881e+04 -8.83374e+04 7.86581e+05 2.95398e+02 3.36477e+02 Constr. rmsd 3.03180e-06 DD step 22916999 vol min/aver 0.326 load imb.: force 9.8% pme mesh/force 1.071 Step Time 22917000 45834.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46744e+03 2.43419e+04 1.79151e+04 1.75464e+02 3.37270e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57830e+04 -2.25299e+03 -2.58792e+05 6.28395e+02 -1.44361e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49776e+04 -8.93838e+04 7.86433e+05 2.94271e+02 3.03193e+01 Constr. rmsd 3.04100e-06 DD step 22917999 vol min/aver 0.334 load imb.: force 13.6% pme mesh/force 1.115 Step Time 22918000 45836.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55028e+03 2.38061e+04 1.79770e+04 2.01791e+02 3.49326e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60313e+04 -2.72377e+03 -2.59025e+05 6.10613e+02 -1.45078e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49763e+04 -9.01019e+04 7.86528e+05 2.94265e+02 -3.48742e+02 Constr. rmsd 2.99867e-06 DD step 22918999 vol min/aver 0.317 load imb.: force 11.0% pme mesh/force 1.084 Step Time 22919000 45838.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.76259e+03 2.40573e+04 1.80153e+04 1.87507e+02 3.44901e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57039e+04 -2.30589e+03 -2.58511e+05 6.53788e+02 -1.43988e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52915e+04 -8.86960e+04 7.86605e+05 2.95952e+02 -1.80070e+02 Constr. rmsd 3.02658e-06 DD step 22919999 vol min/aver 0.322 load imb.: force 12.8% pme mesh/force 1.098 Step Time 22920000 45840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53918e+03 2.42095e+04 1.79009e+04 1.90087e+02 3.51589e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57354e+04 -2.13465e+03 -2.58971e+05 6.30414e+02 -1.44385e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58967e+04 -8.84879e+04 7.86787e+05 2.99191e+02 -1.31378e+02 Constr. rmsd 2.98346e-06 DD step 22920999 vol min/aver 0.331 load imb.: force 10.0% pme mesh/force 1.106 Step Time 22921000 45842.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50302e+03 2.43428e+04 1.79893e+04 2.00074e+02 3.41573e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57154e+04 -1.91712e+03 -2.58623e+05 6.52036e+02 -1.43722e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45351e+04 -8.91864e+04 7.86744e+05 2.91903e+02 2.79026e+02 Constr. rmsd 2.94937e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22921999 vol min/aver 0.342! load imb.: force 11.4% pme mesh/force 1.034 Step Time 22922000 45844.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55816e+03 2.47431e+04 1.79833e+04 1.82704e+02 3.43204e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54361e+04 -1.45687e+03 -2.60000e+05 5.92726e+02 -1.44528e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57165e+04 -8.88120e+04 7.86866e+05 2.98226e+02 -1.28459e+02 Constr. rmsd 2.88153e-06 DD step 22922999 vol min/aver 0.339 load imb.: force 13.9% pme mesh/force 1.057 Step Time 22923000 45846.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48447e+03 2.41311e+04 1.79849e+04 1.83287e+02 3.43116e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58300e+04 -1.75279e+03 -2.60332e+05 6.36597e+02 -1.45404e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53501e+04 -9.00537e+04 7.86918e+05 2.96266e+02 5.01543e+02 Constr. rmsd 3.02195e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22923999 vol min/aver 0.339! load imb.: force 11.8% pme mesh/force 1.044 Step Time 22924000 45848.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39135e+03 2.42059e+04 1.80147e+04 2.42310e+02 3.51112e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58620e+04 -2.30004e+03 -2.59283e+05 6.33893e+02 -1.44721e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51756e+04 -8.95457e+04 7.86845e+05 2.95332e+02 7.42244e+01 Constr. rmsd 2.96252e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22924999 vol min/aver 0.323! load imb.: force 10.0% pme mesh/force 1.089 Step Time 22925000 45850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32568e+03 2.44877e+04 1.78823e+04 1.95372e+02 3.48845e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58068e+04 -2.15488e+03 -2.59325e+05 5.88326e+02 -1.44706e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45341e+04 -9.01716e+04 7.86936e+05 2.91898e+02 3.57527e+01 Constr. rmsd 3.04515e-06 DD step 22925999 vol min/aver 0.323 load imb.: force 8.4% pme mesh/force 1.090 Step Time 22926000 45852.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44886e+03 2.45136e+04 1.80198e+04 1.78532e+02 3.46881e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58618e+04 -2.61391e+03 -2.59187e+05 5.94577e+02 -1.44715e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49264e+04 -8.97888e+04 7.86967e+05 2.93998e+02 1.62507e+02 Constr. rmsd 3.07104e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22926999 vol min/aver 0.315! load imb.: force 8.0% pme mesh/force 1.098 Step Time 22927000 45854.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67469e+03 2.44027e+04 1.77700e+04 2.05489e+02 3.52463e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58814e+04 -2.16025e+03 -2.59332e+05 6.16729e+02 -1.44416e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46713e+04 -8.97451e+04 7.87147e+05 2.92632e+02 5.25811e+02 Constr. rmsd 2.94516e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22927999 vol min/aver 0.327! load imb.: force 11.5% pme mesh/force 1.097 Step Time 22928000 45856.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62363e+03 2.43136e+04 1.79041e+04 1.83176e+02 3.60593e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59117e+04 -2.30486e+03 -2.59150e+05 5.97445e+02 -1.44316e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54162e+04 -8.88994e+04 7.87184e+05 2.96620e+02 2.10305e+02 Constr. rmsd 2.94627e-06 DD step 22928999 vol min/aver 0.324 load imb.: force 10.9% pme mesh/force 1.081 Step Time 22929000 45858.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46786e+03 2.44213e+04 1.78302e+04 1.65105e+02 3.47885e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60546e+04 -1.86141e+03 -2.59890e+05 6.17247e+02 -1.44716e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50504e+04 -8.96655e+04 7.87245e+05 2.94661e+02 -4.17026e+01 Constr. rmsd 3.13683e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22929999 vol min/aver 0.339! load imb.: force 11.4% pme mesh/force 1.085 Step Time 22930000 45860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40098e+03 2.42222e+04 1.78338e+04 1.80675e+02 3.40529e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60139e+04 -2.69519e+03 -2.59129e+05 6.08930e+02 -1.45158e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53105e+04 -8.98478e+04 7.87190e+05 2.96053e+02 3.91208e+02 Constr. rmsd 3.04359e-06 DD step 22930999 vol min/aver 0.323 load imb.: force 10.4% pme mesh/force 1.072 Step Time 22931000 45862.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45050e+03 2.44620e+04 1.78582e+04 1.59706e+02 3.40669e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59023e+04 -2.63946e+03 -2.58303e+05 6.12167e+02 -1.44091e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51621e+04 -8.89292e+04 7.87236e+05 2.95259e+02 -5.00263e+01 Constr. rmsd 3.01062e-06 DD step 22931999 vol min/aver 0.324 load imb.: force 9.6% pme mesh/force 1.098 Step Time 22932000 45864.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39733e+03 2.41600e+04 1.80566e+04 1.83202e+02 3.50156e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57682e+04 -2.67867e+03 -2.58762e+05 6.30409e+02 -1.44744e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51056e+04 -8.96381e+04 7.87211e+05 2.94957e+02 2.18172e+02 Constr. rmsd 2.99694e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22932999 vol min/aver 0.337! load imb.: force 8.8% pme mesh/force 1.086 Step Time 22933000 45866.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57382e+03 2.40983e+04 1.79083e+04 1.76561e+02 3.42447e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58788e+04 -1.72165e+03 -2.59367e+05 6.36533e+02 -1.44392e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52284e+04 -8.91635e+04 7.87348e+05 2.95614e+02 4.95637e+02 Constr. rmsd 2.96445e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22933999 vol min/aver 0.324! load imb.: force 9.8% pme mesh/force 1.102 Step Time 22934000 45868.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46512e+03 2.43624e+04 1.78961e+04 1.99009e+02 3.46344e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56274e+04 -2.75843e+03 -2.58596e+05 5.87472e+02 -1.44753e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48480e+04 -8.99055e+04 7.87317e+05 2.93578e+02 8.34398e+01 Constr. rmsd 2.93680e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22934999 vol min/aver 0.339! load imb.: force 11.5% pme mesh/force 1.112 Step Time 22935000 45870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56709e+03 2.43084e+04 1.78071e+04 1.86277e+02 3.50830e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58589e+04 -1.76595e+03 -2.59998e+05 6.08881e+02 -1.44918e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54875e+04 -8.94310e+04 7.87234e+05 2.97001e+02 1.53200e+02 Constr. rmsd 3.00965e-06 DD step 22935999 vol min/aver 0.344 load imb.: force 13.2% pme mesh/force 1.100 Step Time 22936000 45872.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47932e+03 2.44045e+04 1.79747e+04 1.93205e+02 3.34784e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54411e+04 -2.22320e+03 -2.59494e+05 6.53755e+02 -1.45223e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54772e+04 -8.97456e+04 7.87271e+05 2.96946e+02 2.42844e+02 Constr. rmsd 2.98755e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22936999 vol min/aver 0.300! load imb.: force 10.8% pme mesh/force 1.097 Step Time 22937000 45874.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34713e+03 2.46175e+04 1.77804e+04 1.95094e+02 3.46096e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57707e+04 -2.65797e+03 -2.59294e+05 6.09583e+02 -1.45170e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56156e+04 -8.95548e+04 7.87617e+05 2.97687e+02 4.82836e+02 Constr. rmsd 2.96418e-06 DD step 22937999 vol min/aver 0.303 load imb.: force 10.8% pme mesh/force 1.082 Step Time 22938000 45876.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53291e+03 2.42533e+04 1.78567e+04 1.88854e+02 3.48129e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58285e+04 -2.80805e+03 -2.59085e+05 6.53142e+02 -1.45098e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55657e+04 -8.95325e+04 7.87553e+05 2.97420e+02 -8.66242e+01 Constr. rmsd 3.00101e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22938999 vol min/aver 0.291! load imb.: force 11.3% pme mesh/force 1.110 Step Time 22939000 45878.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54246e+03 2.46808e+04 1.80425e+04 1.69795e+02 3.46090e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57288e+04 -2.51724e+03 -2.59050e+05 6.49738e+02 -1.44293e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44688e+04 -8.98239e+04 7.87593e+05 2.91548e+02 -1.94153e+02 Constr. rmsd 3.01553e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22939999 vol min/aver 0.284! load imb.: force 15.3% pme mesh/force 1.068 Step Time 22940000 45880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44917e+03 2.46444e+04 1.80623e+04 2.00467e+02 3.42002e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57947e+04 -3.05726e+03 -2.58460e+05 6.39979e+02 -1.44307e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47354e+04 -8.95713e+04 7.87609e+05 2.92975e+02 1.11564e+02 Constr. rmsd 3.00573e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22940999 vol min/aver 0.271! load imb.: force 12.4% pme mesh/force 1.071 Step Time 22941000 45882.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34870e+03 2.43015e+04 1.78286e+04 2.10997e+02 3.54676e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59639e+04 -2.19087e+03 -2.59350e+05 5.97950e+02 -1.44742e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56985e+04 -8.90437e+04 7.87640e+05 2.98131e+02 5.37810e+02 Constr. rmsd 3.06261e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22941999 vol min/aver 0.287! load imb.: force 12.3% pme mesh/force 1.099 Step Time 22942000 45884.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59435e+03 2.40887e+04 1.78091e+04 1.87053e+02 3.48189e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59192e+04 -2.99383e+03 -2.58143e+05 6.29610e+02 -1.44427e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49980e+04 -8.94286e+04 7.87599e+05 2.94381e+02 4.89660e+02 Constr. rmsd 3.01318e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22942999 vol min/aver 0.293! load imb.: force 11.3% pme mesh/force 1.096 Step Time 22943000 45886.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55532e+03 2.44834e+04 1.77769e+04 1.93393e+02 3.40922e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57266e+04 -2.17147e+03 -2.58955e+05 6.20361e+02 -1.44361e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55057e+04 -8.88554e+04 7.87649e+05 2.97098e+02 1.10442e+02 Constr. rmsd 3.02778e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22943999 vol min/aver 0.274! load imb.: force 11.9% pme mesh/force 1.072 Step Time 22944000 45888.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39962e+03 2.46515e+04 1.76726e+04 1.84435e+02 3.34027e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58284e+04 -2.57576e+03 -2.59003e+05 5.91843e+02 -1.44910e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49952e+04 -8.99152e+04 7.87667e+05 2.94366e+02 -2.42321e+02 Constr. rmsd 2.93925e-06 DD step 22944999 vol min/aver 0.299 load imb.: force 10.7% pme mesh/force 1.056 Step Time 22945000 45890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39130e+03 2.43130e+04 1.80437e+04 1.87187e+02 3.52431e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58055e+04 -2.00580e+03 -2.59496e+05 6.08841e+02 -1.44628e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51930e+04 -8.94354e+04 7.87792e+05 2.95424e+02 4.10809e+02 Constr. rmsd 3.02137e-06 DD step 22945999 vol min/aver 0.274 load imb.: force 10.2% pme mesh/force 1.058 Step Time 22946000 45892.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72449e+03 2.45786e+04 1.79474e+04 1.72704e+02 3.39833e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57401e+04 -2.59160e+03 -2.58418e+05 6.22341e+02 -1.43826e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55494e+04 -8.82766e+04 7.87759e+05 2.97332e+02 1.63642e+02 Constr. rmsd 3.05478e-06 DD step 22946999 vol min/aver 0.288 load imb.: force 9.5% pme mesh/force 1.069 Step Time 22947000 45894.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43894e+03 2.46158e+04 1.78734e+04 1.90893e+02 3.36017e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59144e+04 -2.28935e+03 -2.59124e+05 6.76375e+02 -1.44343e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60419e+04 -8.83015e+04 7.87802e+05 2.99968e+02 1.47308e+02 Constr. rmsd 2.92806e-06 DD step 22947999 vol min/aver 0.336 load imb.: force 10.6% pme mesh/force 1.074 Step Time 22948000 45896.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54784e+03 2.43784e+04 1.78729e+04 1.61121e+02 3.50746e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60938e+04 -2.00367e+03 -2.58736e+05 5.94722e+02 -1.43583e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53182e+04 -8.82647e+04 7.87689e+05 2.96095e+02 1.51724e+02 Constr. rmsd 2.94965e-06 DD step 22948999 vol min/aver 0.309 load imb.: force 10.6% pme mesh/force 1.077 Step Time 22949000 45898.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45045e+03 2.48401e+04 1.78187e+04 1.96743e+02 3.35844e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54614e+04 -2.53781e+03 -2.58136e+05 6.75518e+02 -1.43872e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55916e+04 -8.82805e+04 7.87732e+05 2.97558e+02 -1.72141e+02 Constr. rmsd 3.02667e-06 DD step 22949999 vol min/aver 0.311 load imb.: force 9.4% pme mesh/force 1.079 Step Time 22950000 45900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50094e+03 2.42480e+04 1.79343e+04 1.56120e+02 3.46774e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58960e+04 -2.55494e+03 -2.58464e+05 6.35039e+02 -1.44181e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55594e+04 -8.86215e+04 7.87760e+05 2.97386e+02 -8.71970e+01 Constr. rmsd 3.04468e-06 DD step 22950999 vol min/aver 0.322 load imb.: force 13.3% pme mesh/force 1.104 Step Time 22951000 45902.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39068e+03 2.46948e+04 1.79226e+04 1.74182e+02 3.48510e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57074e+04 -1.61497e+03 -2.59633e+05 6.44584e+02 -1.44229e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52152e+04 -8.90137e+04 7.87756e+05 2.95543e+02 3.07301e+02 Constr. rmsd 3.05253e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22951999 vol min/aver 0.319! load imb.: force 9.0% pme mesh/force 1.084 Step Time 22952000 45904.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50738e+03 2.48346e+04 1.79443e+04 1.78068e+02 3.36894e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56886e+04 -1.97853e+03 -2.58598e+05 5.83134e+02 -1.43471e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51563e+04 -8.83149e+04 7.87810e+05 2.95228e+02 4.31700e+02 Constr. rmsd 3.00782e-06 DD step 22952999 vol min/aver 0.320 load imb.: force 10.7% pme mesh/force 1.092 Step Time 22953000 45906.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68512e+03 2.48211e+04 1.78152e+04 1.90993e+02 3.38714e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57253e+04 -2.81020e+03 -2.58112e+05 5.91268e+02 -1.43706e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55956e+04 -8.81105e+04 7.87819e+05 2.97580e+02 -1.19269e+02 Constr. rmsd 2.96721e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22953999 vol min/aver 0.312! load imb.: force 10.8% pme mesh/force 1.085 Step Time 22954000 45908.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48700e+03 2.46223e+04 1.80234e+04 1.77830e+02 3.36266e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57394e+04 -2.28475e+03 -2.58144e+05 6.53128e+02 -1.43363e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56822e+04 -8.76805e+04 7.87684e+05 2.98043e+02 -1.95689e+02 Constr. rmsd 3.01824e-06 DD step 22954999 vol min/aver 0.306 load imb.: force 9.7% pme mesh/force 1.118 Step Time 22955000 45910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46597e+03 2.42995e+04 1.81438e+04 1.85117e+02 3.48994e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57288e+04 -1.95886e+03 -2.58546e+05 5.69992e+02 -1.43622e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53154e+04 -8.83065e+04 7.87850e+05 2.96080e+02 2.01915e+02 Constr. rmsd 2.98149e-06 DD step 22955999 vol min/aver 0.283 load imb.: force 9.6% pme mesh/force 1.105 Step Time 22956000 45912.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63942e+03 2.42534e+04 1.80814e+04 1.74239e+02 3.52214e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58902e+04 -2.38587e+03 -2.58460e+05 6.24603e+02 -1.43660e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55569e+04 -8.81032e+04 7.87958e+05 2.97372e+02 1.61985e+02 Constr. rmsd 3.10862e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22956999 vol min/aver 0.280! load imb.: force 10.0% pme mesh/force 1.096 Step Time 22957000 45914.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61885e+03 2.44846e+04 1.80423e+04 2.37582e+02 3.57319e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60157e+04 -1.77322e+03 -2.58720e+05 6.64688e+02 -1.42857e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58133e+04 -8.70434e+04 7.88124e+05 2.98745e+02 2.35935e+02 Constr. rmsd 3.03555e-06 DD step 22957999 vol min/aver 0.269 load imb.: force 11.8% pme mesh/force 1.037 Step Time 22958000 45916.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43941e+03 2.41306e+04 1.79934e+04 1.70643e+02 3.45208e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57348e+04 -1.77581e+03 -2.59155e+05 6.23172e+02 -1.44387e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58078e+04 -8.85790e+04 7.88128e+05 2.98715e+02 2.55554e+02 Constr. rmsd 3.00381e-06 DD step 22958999 vol min/aver 0.282 load imb.: force 9.1% pme mesh/force 1.103 Step Time 22959000 45918.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46072e+03 2.43621e+04 1.80524e+04 2.07393e+02 3.50900e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58007e+04 -2.22972e+03 -2.58514e+05 5.94382e+02 -1.43757e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63576e+04 -8.73992e+04 7.87968e+05 3.01658e+02 1.02534e+02 Constr. rmsd 3.00397e-06 DD step 22959999 vol min/aver 0.272 load imb.: force 11.0% pme mesh/force 1.070 Step Time 22960000 45920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50078e+03 2.39015e+04 1.79802e+04 1.79995e+02 3.36599e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58009e+04 -2.51518e+03 -2.58303e+05 6.23916e+02 -1.44465e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57543e+04 -8.87107e+04 7.87894e+05 2.98429e+02 -5.70906e+02 Constr. rmsd 3.09947e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22960999 vol min/aver 0.270! load imb.: force 11.4% pme mesh/force 1.084 Step Time 22961000 45922.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47459e+03 2.41180e+04 1.81076e+04 1.81177e+02 3.50078e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59869e+04 -2.18722e+03 -2.58722e+05 6.30852e+02 -1.43910e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59540e+04 -8.79556e+04 7.87984e+05 2.99498e+02 -2.36165e+02 Constr. rmsd 2.91940e-06 DD step 22961999 vol min/aver 0.297 load imb.: force 11.0% pme mesh/force 1.046 Step Time 22962000 45924.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44438e+03 2.41923e+04 1.78234e+04 1.66579e+02 3.55557e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58269e+04 -1.52718e+03 -2.59475e+05 5.76227e+02 -1.44417e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53648e+04 -8.90523e+04 7.88132e+05 2.96344e+02 1.68147e+02 Constr. rmsd 3.02219e-06 DD step 22962999 vol min/aver 0.310 load imb.: force 9.7% pme mesh/force 1.073 Step Time 22963000 45926.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41274e+03 2.43797e+04 1.76584e+04 1.80903e+02 3.37175e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59030e+04 -2.49698e+03 -2.58044e+05 6.14308e+02 -1.44021e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42191e+04 -8.98015e+04 7.88228e+05 2.90212e+02 -2.20457e+01 Constr. rmsd 2.92767e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22963999 vol min/aver 0.317! load imb.: force 10.9% pme mesh/force 1.070 Step Time 22964000 45928.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35648e+03 2.40525e+04 1.79736e+04 1.95474e+02 3.44733e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58413e+04 -1.63777e+03 -2.59874e+05 6.21202e+02 -1.45024e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44454e+04 -9.05790e+04 7.88147e+05 2.91423e+02 -7.69848e+01 Constr. rmsd 2.82329e-06 DD step 22964999 vol min/aver 0.329 load imb.: force 8.1% pme mesh/force 1.065 Step Time 22965000 45930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24656e+03 2.45074e+04 1.80557e+04 1.70711e+02 3.44841e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56346e+04 -1.73553e+03 -2.59469e+05 6.19128e+02 -1.44522e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42993e+04 -9.02222e+04 7.88406e+05 2.90641e+02 1.85580e+02 Constr. rmsd 2.88533e-06 DD step 22965999 vol min/aver 0.341 load imb.: force 10.3% pme mesh/force 1.109 Step Time 22966000 45932.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42087e+03 2.40689e+04 1.79263e+04 1.64997e+02 3.47736e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56681e+04 -1.82374e+03 -2.60045e+05 6.43152e+02 -1.45499e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52886e+04 -9.02105e+04 7.88312e+05 2.95936e+02 1.17280e+02 Constr. rmsd 3.04921e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22966999 vol min/aver 0.361! load imb.: force 8.2% pme mesh/force 1.054 Step Time 22967000 45934.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54180e+03 2.44087e+04 1.79108e+04 2.00982e+02 3.53398e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57668e+04 -9.64466e+02 -2.60381e+05 6.75805e+02 -1.44307e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50515e+04 -8.92553e+04 7.88348e+05 2.94667e+02 3.93207e+02 Constr. rmsd 2.91283e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22967999 vol min/aver 0.345! load imb.: force 9.3% pme mesh/force 1.052 Step Time 22968000 45936.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66427e+03 2.43800e+04 1.82046e+04 1.62924e+02 3.48248e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55599e+04 -1.53394e+03 -2.58450e+05 6.47408e+02 -1.42882e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58112e+04 -8.70709e+04 7.88372e+05 2.98734e+02 4.36570e+02 Constr. rmsd 3.01602e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22968999 vol min/aver 0.342! load imb.: force 10.5% pme mesh/force 1.070 Step Time 22969000 45938.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45055e+03 2.46153e+04 1.79605e+04 2.25902e+02 3.41152e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57882e+04 -2.64677e+03 -2.57782e+05 6.20025e+02 -1.43357e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54993e+04 -8.78572e+04 7.88555e+05 2.97064e+02 -5.70891e+02 Constr. rmsd 2.96474e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22969999 vol min/aver 0.320! load imb.: force 11.5% pme mesh/force 1.067 Step Time 22970000 45940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50436e+03 2.42711e+04 1.78005e+04 1.74690e+02 3.47336e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59204e+04 -2.46863e+03 -2.58304e+05 6.14367e+02 -1.44014e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54192e+04 -8.85950e+04 7.88461e+05 2.96636e+02 2.91813e+02 Constr. rmsd 2.97490e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22970999 vol min/aver 0.332! load imb.: force 13.7% pme mesh/force 1.078 Step Time 22971000 45942.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55279e+03 2.40085e+04 1.80459e+04 1.91708e+02 3.47085e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58928e+04 -1.57703e+03 -2.59558e+05 6.71306e+02 -1.44302e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45961e+04 -8.97054e+04 7.88539e+05 2.92230e+02 2.00416e+02 Constr. rmsd 2.92498e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22971999 vol min/aver 0.313! load imb.: force 13.6% pme mesh/force 1.086 Step Time 22972000 45944.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45051e+03 2.45357e+04 1.80714e+04 1.96362e+02 3.46528e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56277e+04 -2.66992e+03 -2.58268e+05 6.50777e+02 -1.43940e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51975e+04 -8.87425e+04 7.88625e+05 2.95449e+02 1.52600e+01 Constr. rmsd 2.92840e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22972999 vol min/aver 0.351! load imb.: force 10.6% pme mesh/force 1.074 Step Time 22973000 45946.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42225e+03 2.44994e+04 1.78895e+04 1.84679e+02 3.43729e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54799e+04 -2.46366e+03 -2.57869e+05 6.48967e+02 -1.43770e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53450e+04 -8.84251e+04 7.88635e+05 2.96238e+02 6.78045e+01 Constr. rmsd 3.00277e-06 DD step 22973999 vol min/aver 0.357 load imb.: force 10.6% pme mesh/force 1.077 Step Time 22974000 45948.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41768e+03 2.46931e+04 1.79810e+04 1.67920e+02 3.55862e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56667e+04 -2.47570e+03 -2.58242e+05 6.43999e+02 -1.43589e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56439e+04 -8.79451e+04 7.88645e+05 2.97838e+02 4.14095e+02 Constr. rmsd 2.97799e-06 DD step 22974999 vol min/aver 0.334 load imb.: force 9.7% pme mesh/force 1.097 Step Time 22975000 45950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55124e+03 2.43210e+04 1.78452e+04 1.66332e+02 3.43454e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56111e+04 -2.47000e+03 -2.57800e+05 6.26249e+02 -1.43714e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54942e+04 -8.82200e+04 7.88667e+05 2.97037e+02 1.05421e+02 Constr. rmsd 3.03051e-06 DD step 22975999 vol min/aver 0.328 load imb.: force 9.4% pme mesh/force 1.106 Step Time 22976000 45952.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45571e+03 2.38739e+04 1.77185e+04 2.06112e+02 3.49140e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56389e+04 -2.07811e+03 -2.59054e+05 6.41301e+02 -1.45107e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53840e+04 -8.97226e+04 7.88676e+05 2.96447e+02 7.73780e+01 Constr. rmsd 2.96499e-06 DD step 22976999 vol min/aver 0.352 load imb.: force 9.8% pme mesh/force 1.090 Step Time 22977000 45954.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35631e+03 2.43581e+04 1.80008e+04 1.80741e+02 3.48288e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55688e+04 -2.29676e+03 -2.58079e+05 6.32027e+02 -1.43796e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55926e+04 -8.82034e+04 7.88769e+05 2.97563e+02 2.43706e+02 Constr. rmsd 2.88936e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22977999 vol min/aver 0.352! load imb.: force 10.7% pme mesh/force 1.099 Step Time 22978000 45956.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52887e+03 2.46057e+04 1.78264e+04 1.65088e+02 3.45204e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57407e+04 -2.38023e+03 -2.58932e+05 6.25948e+02 -1.44368e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56115e+04 -8.87561e+04 7.88763e+05 2.97665e+02 5.04456e+01 Constr. rmsd 3.02296e-06 DD step 22978999 vol min/aver 0.342 load imb.: force 9.4% pme mesh/force 1.099 Step Time 22979000 45958.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57211e+03 2.41427e+04 1.78714e+04 1.49382e+02 3.37628e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54643e+04 -2.36059e+03 -2.58588e+05 5.97537e+02 -1.44775e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50878e+04 -8.96868e+04 7.88855e+05 2.94861e+02 -2.26892e+01 Constr. rmsd 2.93367e-06 DD step 22979999 vol min/aver 0.333 load imb.: force 9.5% pme mesh/force 1.056 Step Time 22980000 45960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44122e+03 2.44697e+04 1.79253e+04 2.45314e+02 3.47599e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55805e+04 -2.56305e+03 -2.58219e+05 6.10868e+02 -1.44033e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54208e+04 -8.86120e+04 7.88954e+05 2.96644e+02 2.46126e+02 Constr. rmsd 3.03527e-06 DD step 22980999 vol min/aver 0.333 load imb.: force 9.1% pme mesh/force 1.081 Step Time 22981000 45962.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50404e+03 2.44776e+04 1.78659e+04 1.50222e+02 3.44743e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55256e+04 -2.32962e+03 -2.58534e+05 6.20541e+02 -1.44272e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51491e+04 -8.91231e+04 7.89038e+05 2.95190e+02 3.18975e+02 Constr. rmsd 2.91516e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22981999 vol min/aver 0.347! load imb.: force 13.2% pme mesh/force 1.059 Step Time 22982000 45964.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69475e+03 2.44426e+04 1.77679e+04 1.48500e+02 3.41530e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56043e+04 -2.80026e+03 -2.58441e+05 6.13971e+02 -1.44554e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54661e+04 -8.90881e+04 7.89138e+05 2.96887e+02 -5.33712e+02 Constr. rmsd 3.10791e-06 DD step 22982999 vol min/aver 0.348 load imb.: force 9.5% pme mesh/force 1.036 Step Time 22983000 45966.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64696e+03 2.43191e+04 1.79843e+04 1.76347e+02 3.39265e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57664e+04 -2.92444e+03 -2.58230e+05 6.55240e+02 -1.44213e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62383e+04 -8.79748e+04 7.89157e+05 3.01020e+02 -3.33147e+02 Constr. rmsd 2.92093e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22983999 vol min/aver 0.346! load imb.: force 9.5% pme mesh/force 1.070 Step Time 22984000 45968.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35131e+03 2.41034e+04 1.80322e+04 1.70343e+02 3.46504e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57131e+04 -1.91493e+03 -2.58616e+05 6.70760e+02 -1.44024e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58745e+04 -8.81497e+04 7.89166e+05 2.99073e+02 2.73830e+02 Constr. rmsd 2.96544e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22984999 vol min/aver 0.337! load imb.: force 11.6% pme mesh/force 1.078 Step Time 22985000 45970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58764e+03 2.41471e+04 1.79756e+04 1.66091e+02 3.46681e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57655e+04 -2.27933e+03 -2.58807e+05 6.18630e+02 -1.44359e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54680e+04 -8.88913e+04 7.89035e+05 2.96897e+02 -3.75462e+01 Constr. rmsd 2.90212e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22985999 vol min/aver 0.336! load imb.: force 14.6% pme mesh/force 1.101 Step Time 22986000 45972.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49741e+03 2.45290e+04 1.78159e+04 2.33183e+02 3.47702e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57446e+04 -1.89493e+03 -2.58824e+05 5.83888e+02 -1.43838e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54631e+04 -8.83748e+04 7.88999e+05 2.96870e+02 1.54490e+02 Constr. rmsd 3.17445e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22986999 vol min/aver 0.324! load imb.: force 10.8% pme mesh/force 1.103 Step Time 22987000 45974.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51599e+03 2.43302e+04 1.78040e+04 1.61822e+02 3.45614e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57409e+04 -2.28215e+03 -2.58729e+05 6.37428e+02 -1.44364e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46465e+04 -8.97179e+04 7.89151e+05 2.92500e+02 1.83964e+02 Constr. rmsd 2.96541e-06 DD step 22987999 vol min/aver 0.336 load imb.: force 9.7% pme mesh/force 1.100 Step Time 22988000 45976.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71450e+03 2.43147e+04 1.77221e+04 1.85213e+02 3.36075e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56958e+04 -2.08404e+03 -2.59348e+05 6.12121e+02 -1.44827e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54867e+04 -8.93399e+04 7.89273e+05 2.96997e+02 2.26216e+02 Constr. rmsd 3.08115e-06 DD step 22988999 vol min/aver 0.318 load imb.: force 10.2% pme mesh/force 1.101 Step Time 22989000 45978.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67275e+03 2.43070e+04 1.78374e+04 1.94987e+02 3.40632e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57085e+04 -2.46714e+03 -2.58572e+05 6.04396e+02 -1.44308e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45614e+04 -8.97464e+04 7.89302e+05 2.92044e+02 -6.46874e+02 Constr. rmsd 2.90126e-06 DD step 22989999 vol min/aver 0.310 load imb.: force 11.1% pme mesh/force 1.096 Step Time 22990000 45980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33707e+03 2.46193e+04 1.78325e+04 2.21753e+02 3.47602e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56823e+04 -1.75090e+03 -2.59624e+05 6.27238e+02 -1.44579e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53364e+04 -8.92428e+04 7.89280e+05 2.96192e+02 5.84957e+02 Constr. rmsd 2.97042e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22990999 vol min/aver 0.336! load imb.: force 9.9% pme mesh/force 1.093 Step Time 22991000 45982.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32842e+03 2.43744e+04 1.79010e+04 1.64249e+02 3.49448e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57873e+04 -1.94725e+03 -2.59429e+05 6.11362e+02 -1.44715e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54306e+04 -8.92844e+04 7.89394e+05 2.96696e+02 5.48821e+02 Constr. rmsd 3.12085e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22991999 vol min/aver 0.340! load imb.: force 9.6% pme mesh/force 1.104 Step Time 22992000 45984.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45544e+03 2.46506e+04 1.79238e+04 1.78087e+02 3.41857e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56290e+04 -1.76694e+03 -2.58838e+05 6.26307e+02 -1.43723e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54029e+04 -8.83204e+04 7.89346e+05 2.96548e+02 3.85657e+02 Constr. rmsd 3.12999e-06 DD step 22992999 vol min/aver 0.328 load imb.: force 10.7% pme mesh/force 1.064 Step Time 22993000 45986.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53278e+03 2.42555e+04 1.77015e+04 2.16228e+02 3.39169e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58862e+04 -2.46889e+03 -2.58561e+05 6.45156e+02 -1.44400e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52268e+04 -8.91736e+04 7.89439e+05 2.95606e+02 -3.10265e+02 Constr. rmsd 2.97790e-06 DD step 22993999 vol min/aver 0.339 load imb.: force 10.2% pme mesh/force 1.091 Step Time 22994000 45988.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54764e+03 2.40338e+04 1.78428e+04 1.93714e+02 3.50498e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58998e+04 -1.88306e+03 -2.59054e+05 6.35792e+02 -1.44279e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61301e+04 -8.81489e+04 7.89370e+05 3.00440e+02 1.60425e+02 Constr. rmsd 3.10082e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22994999 vol min/aver 0.332! load imb.: force 8.7% pme mesh/force 1.077 Step Time 22995000 45990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51316e+03 2.48977e+04 1.78677e+04 2.03213e+02 3.47014e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56187e+04 -2.00871e+03 -2.58232e+05 6.32206e+02 -1.43038e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58971e+04 -8.71408e+04 7.89324e+05 2.99194e+02 2.61826e+02 Constr. rmsd 2.95034e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22995999 vol min/aver 0.336! load imb.: force 11.5% pme mesh/force 1.061 Step Time 22996000 45992.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62903e+03 2.42741e+04 1.80092e+04 1.60062e+02 3.59604e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59702e+04 -2.42044e+03 -2.58508e+05 6.40505e+02 -1.43649e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53050e+04 -8.83443e+04 7.89426e+05 2.96024e+02 -1.16449e+02 Constr. rmsd 3.07445e-06 DD step 22996999 vol min/aver 0.351 load imb.: force 11.0% pme mesh/force 1.109 Step Time 22997000 45994.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46717e+03 2.45343e+04 1.79726e+04 1.99641e+02 3.45890e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56344e+04 -2.19997e+03 -2.58255e+05 6.22434e+02 -1.43566e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53542e+04 -8.82115e+04 7.89625e+05 2.96287e+02 5.40975e+02 Constr. rmsd 3.00264e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22997999 vol min/aver 0.338! load imb.: force 10.4% pme mesh/force 1.083 Step Time 22998000 45996.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64301e+03 2.47330e+04 1.80120e+04 1.98959e+02 3.41033e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57056e+04 -2.33539e+03 -2.58788e+05 6.37487e+02 -1.43783e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58396e+04 -8.79431e+04 7.89436e+05 2.98886e+02 -1.19012e+02 Constr. rmsd 2.90532e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22998999 vol min/aver 0.351! load imb.: force 11.9% pme mesh/force 1.098 Step Time 22999000 45998.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53651e+03 2.45298e+04 1.79038e+04 1.42495e+02 3.41033e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57489e+04 -2.12033e+03 -2.58793e+05 5.89144e+02 -1.44053e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51669e+04 -8.88858e+04 7.89471e+05 2.95285e+02 -3.71262e+02 Constr. rmsd 2.98014e-06 DD step 22999999 vol min/aver 0.338 load imb.: force 11.0% pme mesh/force 1.127 Step Time 23000000 46000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66859e+03 2.44900e+04 1.79080e+04 1.69491e+02 3.46257e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59271e+04 -1.27591e+03 -2.59613e+05 6.37300e+02 -1.43625e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53652e+04 -8.82603e+04 7.89549e+05 2.96346e+02 2.56106e+02 Constr. rmsd 3.03528e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23000999 vol min/aver 0.340! load imb.: force 11.7% pme mesh/force 1.086 Step Time 23001000 46002.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39759e+03 2.43634e+04 1.79597e+04 1.99420e+02 3.42673e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59523e+04 -2.38686e+03 -2.58483e+05 6.26540e+02 -1.43944e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54557e+04 -8.84880e+04 7.89596e+05 2.96831e+02 2.43439e+02 Constr. rmsd 3.18222e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23001999 vol min/aver 0.345! load imb.: force 9.4% pme mesh/force 1.081 Step Time 23002000 46004.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56396e+03 2.39691e+04 1.78483e+04 1.95350e+02 3.46270e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59176e+04 -2.38509e+03 -2.58679e+05 6.01469e+02 -1.44506e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45551e+04 -8.99505e+04 7.89592e+05 2.92010e+02 1.99872e+02 Constr. rmsd 2.96861e-06 DD step 23002999 vol min/aver 0.355 load imb.: force 8.8% pme mesh/force 1.082 Step Time 23003000 46006.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42727e+03 2.44532e+04 1.80922e+04 1.86828e+02 3.38483e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57139e+04 -2.35374e+03 -2.58698e+05 6.54807e+02 -1.44138e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48045e+04 -8.93337e+04 7.89758e+05 2.93345e+02 -9.84609e+01 Constr. rmsd 3.04000e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23003999 vol min/aver 0.336! load imb.: force 12.7% pme mesh/force 1.080 Step Time 23004000 46008.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.74047e+03 2.44625e+04 1.79095e+04 1.67851e+02 3.44403e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57737e+04 -2.22095e+03 -2.58197e+05 6.32226e+02 -1.43288e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51692e+04 -8.81189e+04 7.89742e+05 2.95298e+02 -4.72225e+01 Constr. rmsd 2.97618e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23004999 vol min/aver 0.334! load imb.: force 11.8% pme mesh/force 1.092 Step Time 23005000 46010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45092e+03 2.46328e+04 1.79511e+04 1.85268e+02 3.39203e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58421e+04 -1.88784e+03 -2.58730e+05 6.24770e+02 -1.43538e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48926e+04 -8.86458e+04 7.89815e+05 2.93817e+02 1.67843e+02 Constr. rmsd 3.07342e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23005999 vol min/aver 0.339! load imb.: force 7.8% pme mesh/force 1.072 Step Time 23006000 46012.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41423e+03 2.47205e+04 1.81311e+04 1.93587e+02 3.45729e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56537e+04 -1.79289e+03 -2.59223e+05 6.28351e+02 -1.43817e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50312e+04 -8.87862e+04 7.89781e+05 2.94559e+02 4.31677e+02 Constr. rmsd 3.06357e-06 DD step 23006999 vol min/aver 0.337 load imb.: force 11.0% pme mesh/force 1.083 Step Time 23007000 46014.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51869e+03 2.47717e+04 1.80299e+04 2.01831e+02 3.41494e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57942e+04 -1.74143e+03 -2.59741e+05 5.37378e+02 -1.44214e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57499e+04 -8.84637e+04 7.89801e+05 2.98405e+02 1.45663e+02 Constr. rmsd 2.92576e-06 DD step 23007999 vol min/aver 0.328 load imb.: force 8.0% pme mesh/force 1.104 Step Time 23008000 46016.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52716e+03 2.46058e+04 1.77834e+04 1.70024e+02 3.45735e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57483e+04 -2.41297e+03 -2.58906e+05 5.80070e+02 -1.44447e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51567e+04 -8.92903e+04 7.89836e+05 2.95230e+02 8.40113e+01 Constr. rmsd 2.94522e-06 DD step 23008999 vol min/aver 0.351 load imb.: force 10.7% pme mesh/force 1.102 Step Time 23009000 46018.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49518e+03 2.44096e+04 1.80418e+04 1.58175e+02 3.43869e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57101e+04 -1.90868e+03 -2.59541e+05 6.28783e+02 -1.44567e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49051e+04 -8.96623e+04 7.89969e+05 2.93884e+02 3.28361e+02 Constr. rmsd 2.97721e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 23009999 vol min/aver 0.340! load imb.: force 10.9% pme mesh/force 1.105 Step Time 23010000 46020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56023e+03 2.42998e+04 1.78963e+04 1.85529e+02 3.43304e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57480e+04 -1.84354e+03 -2.59501e+05 6.48165e+02 -1.44573e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46554e+04 -8.99178e+04 7.90073e+05 2.92547e+02 -3.84699e+02 Constr. rmsd 3.00454e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 23010999 vol min/aver 0.341! load imb.: force 12.5% pme mesh/force 1.089 Step Time 23011000 46022.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50171e+03 2.45382e+04 1.77567e+04 2.00865e+02 3.40359e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58148e+04 -2.92629e+03 -2.57702e+05 6.28156e+02 -1.43785e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56184e+04 -8.81662e+04 7.89962e+05 2.97702e+02 -3.07334e+02 Constr. rmsd 3.14940e-06 DD step 23011999 vol min/aver 0.357 load imb.: force 9.0% pme mesh/force 1.117 Step Time 23012000 46024.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39105e+03 2.43514e+04 1.81654e+04 1.59431e+02 3.45746e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57698e+04 -2.04827e+03 -2.59334e+05 6.49837e+02 -1.44438e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52177e+04 -8.92201e+04 7.90182e+05 2.95557e+02 2.31262e+02 Constr. rmsd 3.00754e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23012999 vol min/aver 0.342! load imb.: force 15.5% pme mesh/force 1.102 Step Time 23013000 46026.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59434e+03 2.43056e+04 1.79954e+04 1.80886e+02 3.51851e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58351e+04 -1.88678e+03 -2.59315e+05 6.13892e+02 -1.44158e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56191e+04 -8.85388e+04 7.90117e+05 2.97705e+02 1.91569e+01 Constr. rmsd 3.15806e-06 DD step 23013999 vol min/aver 0.341 load imb.: force 12.6% pme mesh/force 1.084 Step Time 23014000 46028.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40676e+03 2.39347e+04 1.77537e+04 1.82665e+02 3.47356e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60001e+04 -2.21894e+03 -2.58844e+05 6.34357e+02 -1.44677e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55079e+04 -8.91692e+04 7.90082e+05 2.97110e+02 -6.28421e+01 Constr. rmsd 3.11883e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23014999 vol min/aver 0.334! load imb.: force 9.5% pme mesh/force 1.089 Step Time 23015000 46030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34888e+03 2.43820e+04 1.79029e+04 1.68695e+02 3.38240e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57458e+04 -1.70068e+03 -2.59172e+05 6.42786e+02 -1.44299e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49065e+04 -8.93930e+04 7.90258e+05 2.93891e+02 -2.23104e+02 Constr. rmsd 3.02244e-06 DD step 23015999 vol min/aver 0.334 load imb.: force 9.0% pme mesh/force 1.068 Step Time 23016000 46032.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48228e+03 2.40678e+04 1.79267e+04 1.89043e+02 3.45645e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56672e+04 -1.91772e+03 -2.58984e+05 6.16759e+02 -1.44496e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49372e+04 -8.95585e+04 7.90242e+05 2.94056e+02 2.59550e+02 Constr. rmsd 3.03195e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23016999 vol min/aver 0.326! load imb.: force 11.0% pme mesh/force 1.099 Step Time 23017000 46034.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50825e+03 2.43485e+04 1.78768e+04 1.98214e+02 3.48409e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57272e+04 -1.58182e+03 -2.59576e+05 5.99128e+02 -1.44416e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47840e+04 -8.96318e+04 7.90232e+05 2.93236e+02 3.91264e+02 Constr. rmsd 2.93608e-06 DD step 23017999 vol min/aver 0.335 load imb.: force 10.1% pme mesh/force 1.106 Step Time 23018000 46036.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63035e+03 2.46884e+04 1.78954e+04 1.94461e+02 3.33405e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57730e+04 -2.52607e+03 -2.58304e+05 6.85069e+02 -1.43630e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54680e+04 -8.81617e+04 7.90166e+05 2.96897e+02 -5.35784e+02 Constr. rmsd 3.07105e-06 DD step 23018999 vol min/aver 0.338 load imb.: force 10.2% pme mesh/force 1.053 Step Time 23019000 46038.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54319e+03 2.45905e+04 1.80373e+04 1.95106e+02 3.43174e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56957e+04 -1.84364e+03 -2.58603e+05 6.49226e+02 -1.43303e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52102e+04 -8.80932e+04 7.90382e+05 2.95517e+02 1.05205e+02 Constr. rmsd 3.03079e-06 DD step 23019999 vol min/aver 0.328 load imb.: force 9.7% pme mesh/force 1.113 Step Time 23020000 46040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48902e+03 2.46342e+04 1.80494e+04 1.77910e+02 3.54370e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58322e+04 -2.19991e+03 -2.58946e+05 6.51400e+02 -1.43768e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59502e+04 -8.78182e+04 7.90461e+05 2.99477e+02 3.01164e+02 Constr. rmsd 3.00046e-06 DD step 23020999 vol min/aver 0.330 load imb.: force 15.9% pme mesh/force 1.061 Step Time 23021000 46042.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58851e+03 2.43278e+04 1.79812e+04 1.84839e+02 3.46986e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59319e+04 -3.13522e+03 -2.57551e+05 6.33756e+02 -1.43568e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52359e+04 -8.83326e+04 7.90515e+05 2.95654e+02 3.99261e+01 Constr. rmsd 3.01643e-06 DD step 23021999 vol min/aver 0.343 load imb.: force 8.7% pme mesh/force 1.117 Step Time 23022000 46044.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64795e+03 2.41720e+04 1.77749e+04 1.77587e+02 3.40895e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57506e+04 -2.01519e+03 -2.58948e+05 6.09038e+02 -1.44422e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49106e+04 -8.95116e+04 7.90408e+05 2.93913e+02 -2.38355e+01 Constr. rmsd 3.03453e-06 DD step 23022999 vol min/aver 0.328 load imb.: force 12.3% pme mesh/force 1.090 Step Time 23023000 46046.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53961e+03 2.45641e+04 1.80450e+04 1.65598e+02 3.43804e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59596e+04 -2.23103e+03 -2.58517e+05 5.88388e+02 -1.43448e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53868e+04 -8.80612e+04 7.90510e+05 2.96462e+02 -1.00095e+02 Constr. rmsd 3.13849e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23023999 vol min/aver 0.336! load imb.: force 11.0% pme mesh/force 1.087 Step Time 23024000 46048.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63996e+03 2.46612e+04 1.78643e+04 1.78588e+02 3.42389e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61190e+04 -2.37348e+03 -2.58909e+05 5.97324e+02 -1.43799e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54029e+04 -8.83956e+04 7.90528e+05 2.96548e+02 -1.22689e+02 Constr. rmsd 2.88171e-06 DD step 23024999 vol min/aver 0.333 load imb.: force 11.2% pme mesh/force 1.063 Step Time 23025000 46050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63867e+03 2.44940e+04 1.78057e+04 1.54278e+02 3.38069e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60848e+04 -2.88108e+03 -2.57955e+05 6.24834e+02 -1.43654e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56712e+04 -8.79824e+04 7.90566e+05 2.97984e+02 -6.91823e+02 Constr. rmsd 3.04247e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23025999 vol min/aver 0.345! load imb.: force 23.4% pme mesh/force 1.030 Step Time 23026000 46052.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60416e+03 2.41889e+04 1.79581e+04 2.00001e+02 3.49232e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58152e+04 -2.39290e+03 -2.57938e+05 6.16807e+02 -1.43456e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57641e+04 -8.76916e+04 7.90542e+05 2.98481e+02 -6.94338e+02 Constr. rmsd 3.07071e-06 DD step 23026999 vol min/aver 0.351 load imb.: force 11.2% pme mesh/force 1.106 Step Time 23027000 46054.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48071e+03 2.40644e+04 1.78901e+04 1.84426e+02 3.51581e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58950e+04 -2.03214e+03 -2.59184e+05 5.92284e+02 -1.44593e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51744e+04 -8.94185e+04 7.90556e+05 2.95325e+02 6.91967e+01 Constr. rmsd 3.07639e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23027999 vol min/aver 0.347! load imb.: force 8.7% pme mesh/force 1.116 Step Time 23028000 46056.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59830e+03 2.45158e+04 1.78515e+04 1.59267e+02 3.51560e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57642e+04 -2.43971e+03 -2.58831e+05 5.99056e+02 -1.44267e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51676e+04 -8.90994e+04 7.90742e+05 2.95288e+02 -3.52458e+02 Constr. rmsd 2.91750e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23028999 vol min/aver 0.348! load imb.: force 11.8% pme mesh/force 1.073 Step Time 23029000 46058.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39295e+03 2.42037e+04 1.79358e+04 1.84921e+02 3.47408e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58054e+04 -2.70988e+03 -2.57688e+05 6.38682e+02 -1.43762e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53153e+04 -8.84465e+04 7.90638e+05 2.96079e+02 1.79793e+02 Constr. rmsd 3.04999e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23029999 vol min/aver 0.353! load imb.: force 9.0% pme mesh/force 1.070 Step Time 23030000 46060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45449e+03 2.43756e+04 1.77721e+04 1.60535e+02 3.63450e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60699e+04 -2.09932e+03 -2.58753e+05 6.29447e+02 -1.43756e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53812e+04 -8.83748e+04 7.90809e+05 2.96432e+02 4.36177e+01 Constr. rmsd 2.91757e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23030999 vol min/aver 0.366! load imb.: force 10.7% pme mesh/force 1.080 Step Time 23031000 46062.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68255e+03 2.47522e+04 1.79891e+04 1.89650e+02 3.36357e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57438e+04 -2.57471e+03 -2.57943e+05 6.11478e+02 -1.43186e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58163e+04 -8.73692e+04 7.90691e+05 2.98761e+02 -3.77176e+02 Constr. rmsd 3.07256e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23031999 vol min/aver 0.351! load imb.: force 9.3% pme mesh/force 1.139 Step Time 23032000 46064.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51197e+03 2.43075e+04 1.77974e+04 1.92154e+02 3.52524e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57637e+04 -2.10095e+03 -2.58887e+05 6.24030e+02 -1.44266e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52593e+04 -8.90062e+04 7.90700e+05 2.95780e+02 -5.24526e-01 Constr. rmsd 3.11773e-06 DD step 23032999 vol min/aver 0.340 load imb.: force 9.0% pme mesh/force 1.078 Step Time 23033000 46066.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48982e+03 2.43409e+04 1.78266e+04 1.61503e+02 3.47213e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58319e+04 -2.12452e+03 -2.58259e+05 6.18888e+02 -1.43642e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46157e+04 -8.90266e+04 7.90825e+05 2.92335e+02 2.17682e+02 Constr. rmsd 2.92944e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23033999 vol min/aver 0.348! load imb.: force 7.8% pme mesh/force 1.111 Step Time 23034000 46068.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59478e+03 2.41561e+04 1.78665e+04 1.83865e+02 3.49349e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60687e+04 -1.94952e+03 -2.58986e+05 6.13896e+02 -1.43959e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49814e+04 -8.89773e+04 7.90866e+05 2.94292e+02 3.13518e+02 Constr. rmsd 3.12645e-06 DD step 23034999 vol min/aver 0.349 load imb.: force 11.3% pme mesh/force 1.108 Step Time 23035000 46070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60483e+03 2.44809e+04 1.80289e+04 1.76098e+02 3.47056e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59749e+04 -2.71046e+03 -2.58368e+05 6.28065e+02 -1.43715e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60229e+04 -8.76918e+04 7.91038e+05 2.99867e+02 -2.07832e+02 Constr. rmsd 3.09318e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23035999 vol min/aver 0.344! load imb.: force 13.7% pme mesh/force 1.074 Step Time 23036000 46072.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51360e+03 2.45788e+04 1.78679e+04 1.91945e+02 3.52082e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62227e+04 -2.30311e+03 -2.59533e+05 5.90660e+02 -1.44350e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55269e+04 -8.88229e+04 7.91180e+05 2.97212e+02 -1.07759e+02 Constr. rmsd 3.00833e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23036999 vol min/aver 0.346! load imb.: force 12.4% pme mesh/force 1.085 Step Time 23037000 46074.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63042e+03 2.44058e+04 1.80099e+04 1.97584e+02 3.46027e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60604e+04 -3.31648e+03 -2.57945e+05 6.34614e+02 -1.43863e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55901e+04 -8.82725e+04 7.91234e+05 2.97550e+02 -8.16451e+01 Constr. rmsd 2.91929e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23037999 vol min/aver 0.349! load imb.: force 11.6% pme mesh/force 1.113 Step Time 23038000 46076.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58320e+03 2.47836e+04 1.77382e+04 2.02828e+02 3.46674e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60321e+04 -1.25892e+03 -2.59728e+05 6.29660e+02 -1.43550e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56772e+04 -8.78733e+04 7.91273e+05 2.98016e+02 2.67322e+02 Constr. rmsd 3.09659e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23038999 vol min/aver 0.339! load imb.: force 11.9% pme mesh/force 1.108 Step Time 23039000 46078.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62449e+03 2.45036e+04 1.76119e+04 1.76255e+02 3.40452e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60662e+04 -3.04408e+03 -2.57990e+05 6.51148e+02 -1.43995e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60736e+04 -8.79219e+04 7.91351e+05 3.00138e+02 -5.11622e+02 Constr. rmsd 3.12393e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23039999 vol min/aver 0.337! load imb.: force 8.2% pme mesh/force 1.089 Step Time 23040000 46080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53713e+03 2.43721e+04 1.77325e+04 1.86230e+02 3.50784e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61906e+04 -1.37923e+03 -2.60073e+05 6.18816e+02 -1.44307e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54225e+04 -8.88844e+04 7.91419e+05 2.96653e+02 4.86447e+02 Constr. rmsd 3.00072e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23040999 vol min/aver 0.336! load imb.: force 9.3% pme mesh/force 1.088 Step Time 23041000 46082.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60497e+03 2.42148e+04 1.78501e+04 2.20076e+02 3.49742e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60642e+04 -1.98189e+03 -2.59184e+05 6.39435e+02 -1.44075e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50018e+04 -8.90733e+04 7.91395e+05 2.94401e+02 2.35691e+02 Constr. rmsd 3.03450e-06 DD step 23041999 vol min/aver 0.335 load imb.: force 8.8% pme mesh/force 1.124 Step Time 23042000 46084.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59266e+03 2.42986e+04 1.77177e+04 2.15080e+02 3.39873e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62108e+04 -2.10853e+03 -2.59743e+05 6.21262e+02 -1.44797e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54479e+04 -8.93486e+04 7.91440e+05 2.96789e+02 3.27128e+02 Constr. rmsd 2.96901e-06 DD step 23042999 vol min/aver 0.326 load imb.: force 10.3% pme mesh/force 1.110 Step Time 23043000 46086.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39337e+03 2.44040e+04 1.78821e+04 1.99874e+02 3.34647e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58223e+04 -1.95602e+03 -2.59820e+05 6.15787e+02 -1.45113e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52734e+04 -8.98391e+04 7.91459e+05 2.95855e+02 2.58975e+02 Constr. rmsd 3.05190e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23043999 vol min/aver 0.325! load imb.: force 14.6% pme mesh/force 1.095 Step Time 23044000 46088.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59848e+03 2.44661e+04 1.77484e+04 1.92096e+02 3.31711e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59475e+04 -3.10645e+03 -2.58138e+05 6.32580e+02 -1.44343e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52413e+04 -8.91012e+04 7.91403e+05 2.95683e+02 -4.87185e+02 Constr. rmsd 3.03886e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23044999 vol min/aver 0.338! load imb.: force 10.5% pme mesh/force 1.090 Step Time 23045000 46090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53490e+03 2.43451e+04 1.77922e+04 1.78428e+02 3.42714e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60099e+04 -2.39085e+03 -2.58739e+05 6.38762e+02 -1.44204e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44447e+04 -8.97591e+04 7.91429e+05 2.91419e+02 1.92739e+02 Constr. rmsd 2.89407e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23045999 vol min/aver 0.351! load imb.: force 10.3% pme mesh/force 1.113 Step Time 23046000 46092.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39928e+03 2.43088e+04 1.78301e+04 2.18789e+02 3.53780e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60087e+04 -1.66937e+03 -2.59984e+05 6.53830e+02 -1.44696e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47853e+04 -8.99110e+04 7.91472e+05 2.93242e+02 1.88035e+02 Constr. rmsd 2.88572e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23046999 vol min/aver 0.349! load imb.: force 8.5% pme mesh/force 1.101 Step Time 23047000 46094.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56194e+03 2.43382e+04 1.78162e+04 1.59237e+02 3.40886e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57342e+04 -1.47767e+03 -2.58867e+05 6.17644e+02 -1.43709e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51992e+04 -8.85096e+04 7.91278e+05 2.95458e+02 3.25463e+02 Constr. rmsd 2.91838e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23047999 vol min/aver 0.305! load imb.: force 14.4% pme mesh/force 1.097 Step Time 23048000 46096.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49490e+03 2.41740e+04 1.80433e+04 2.02447e+02 3.48676e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58726e+04 -1.91427e+03 -2.58772e+05 6.15538e+02 -1.43796e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48571e+04 -8.89393e+04 7.91328e+05 2.93627e+02 1.58492e+02 Constr. rmsd 3.04998e-06 DD step 23048999 vol min/aver 0.315 load imb.: force 10.1% pme mesh/force 1.083 Step Time 23049000 46098.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46284e+03 2.44294e+04 1.77577e+04 1.79368e+02 3.39467e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60573e+04 -1.98329e+03 -2.58747e+05 6.63896e+02 -1.43785e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49138e+04 -8.88711e+04 7.91301e+05 2.93930e+02 -3.72335e+02 Constr. rmsd 2.92461e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23049999 vol min/aver 0.350! load imb.: force 11.3% pme mesh/force 1.106 Step Time 23050000 46100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47290e+03 2.47173e+04 1.79509e+04 1.55875e+02 3.37423e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60335e+04 -1.95284e+03 -2.58288e+05 6.35885e+02 -1.42901e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57147e+04 -8.71859e+04 7.91429e+05 2.98217e+02 1.53152e+02 Constr. rmsd 3.17046e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23050999 vol min/aver 0.347! load imb.: force 10.1% pme mesh/force 1.098 Step Time 23051000 46102.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39317e+03 2.43127e+04 1.79636e+04 1.68936e+02 3.49661e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58132e+04 -1.98496e+03 -2.58964e+05 6.19455e+02 -1.44182e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50071e+04 -8.91746e+04 7.91420e+05 2.94430e+02 8.97807e+01 Constr. rmsd 2.97245e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23051999 vol min/aver 0.362! load imb.: force 12.8% pme mesh/force 1.104 Step Time 23052000 46104.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52248e+03 2.40979e+04 1.79919e+04 1.50367e+02 3.40463e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58883e+04 -1.90216e+03 -2.58840e+05 6.53168e+02 -1.44033e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46460e+04 -8.93874e+04 7.91516e+05 2.92497e+02 1.28443e+02 Constr. rmsd 2.87450e-06 DD step 23052999 vol min/aver 0.325 load imb.: force 12.2% pme mesh/force 1.109 Step Time 23053000 46106.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24935e+03 2.38456e+04 1.80254e+04 1.59137e+02 3.62231e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58469e+04 -2.11088e+03 -2.58887e+05 6.29790e+02 -1.44620e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49070e+04 -8.97125e+04 7.91453e+05 2.93894e+02 1.78428e+02 Constr. rmsd 3.05008e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23053999 vol min/aver 0.341! load imb.: force 7.9% pme mesh/force 1.115 Step Time 23054000 46108.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45791e+03 2.43934e+04 1.78764e+04 1.93369e+02 3.45163e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59288e+04 -2.27529e+03 -2.58847e+05 6.52685e+02 -1.44168e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53590e+04 -8.88093e+04 7.91531e+05 2.96313e+02 -1.49200e+02 Constr. rmsd 3.06878e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 23054999 vol min/aver 0.330! load imb.: force 9.3% pme mesh/force 1.121 Step Time 23055000 46110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60552e+03 2.45717e+04 1.80245e+04 1.98690e+02 3.42078e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58258e+04 -2.65763e+03 -2.57969e+05 6.11225e+02 -1.43369e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55956e+04 -8.77732e+04 7.91662e+05 2.97580e+02 -4.95419e+02 Constr. rmsd 3.09565e-06 DD step 23055999 vol min/aver 0.340 load imb.: force 12.3% pme mesh/force 1.064 Step Time 23056000 46112.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52938e+03 2.42494e+04 1.79173e+04 1.80729e+02 3.42989e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58172e+04 -2.35604e+03 -2.59256e+05 6.42410e+02 -1.44846e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53148e+04 -8.95314e+04 7.91811e+05 2.96076e+02 -3.02955e+02 Constr. rmsd 2.99314e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23056999 vol min/aver 0.360! load imb.: force 9.7% pme mesh/force 1.087 Step Time 23057000 46114.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36049e+03 2.42560e+04 1.80621e+04 1.59401e+02 3.49544e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57733e+04 -1.17841e+03 -2.59595e+05 6.41769e+02 -1.44025e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53738e+04 -8.86508e+04 7.91995e+05 2.96393e+02 8.32698e+02 Constr. rmsd 2.94098e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23057999 vol min/aver 0.337! load imb.: force 13.1% pme mesh/force 1.107 Step Time 23058000 46116.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49130e+03 2.42422e+04 1.80362e+04 2.14011e+02 3.45804e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58048e+04 -2.27407e+03 -2.59636e+05 6.13982e+02 -1.45049e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47052e+04 -9.03439e+04 7.92096e+05 2.92814e+02 3.85095e+02 Constr. rmsd 2.91311e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23058999 vol min/aver 0.349! load imb.: force 8.7% pme mesh/force 1.082 Step Time 23059000 46118.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59407e+03 2.42418e+04 1.80682e+04 1.78710e+02 3.40336e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58009e+04 -2.35832e+03 -2.59576e+05 6.03924e+02 -1.45043e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45647e+04 -9.04784e+04 7.92121e+05 2.92062e+02 -2.19098e+02 Constr. rmsd 2.98100e-06 DD step 23059999 vol min/aver 0.353 load imb.: force 11.9% pme mesh/force 1.081 Step Time 23060000 46120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.75320e+03 2.42675e+04 1.78450e+04 2.00634e+02 3.42472e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58537e+04 -1.50250e+03 -2.60452e+05 6.29593e+02 -1.44980e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46630e+04 -9.03168e+04 7.92030e+05 2.92588e+02 -8.02553e+01 Constr. rmsd 2.98165e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23060999 vol min/aver 0.339! load imb.: force 9.0% pme mesh/force 1.097 Step Time 23061000 46122.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39169e+03 2.44318e+04 1.78885e+04 1.74061e+02 3.46441e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59647e+04 -1.65636e+03 -2.60271e+05 5.79737e+02 -1.45032e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47446e+04 -9.02878e+04 7.92278e+05 2.93025e+02 2.09404e+02 Constr. rmsd 2.88262e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23061999 vol min/aver 0.357! load imb.: force 13.9% pme mesh/force 1.073 Step Time 23062000 46124.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24381e+03 2.41790e+04 1.80161e+04 1.94725e+02 3.39081e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58441e+04 -2.52799e+03 -2.59123e+05 6.32448e+02 -1.45150e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50351e+04 -9.01147e+04 7.92162e+05 2.94579e+02 -3.94267e+00 Constr. rmsd 3.06554e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23062999 vol min/aver 0.352! load imb.: force 10.0% pme mesh/force 1.085 Step Time 23063000 46126.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34270e+03 2.42570e+04 1.78505e+04 1.95449e+02 3.39357e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57245e+04 -2.53179e+03 -2.59367e+05 5.88554e+02 -1.45546e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48178e+04 -9.07286e+04 7.92248e+05 2.93416e+02 -7.48145e+01 Constr. rmsd 2.98194e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23063999 vol min/aver 0.327! load imb.: force 13.9% pme mesh/force 1.108 Step Time 23064000 46128.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46360e+03 2.40765e+04 1.80772e+04 2.02141e+02 3.49381e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57165e+04 -2.39676e+03 -2.59261e+05 6.60197e+02 -1.44968e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48950e+04 -9.00730e+04 7.92168e+05 2.93830e+02 1.64448e+02 Constr. rmsd 2.97183e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23064999 vol min/aver 0.349! load imb.: force 11.5% pme mesh/force 1.113 Step Time 23065000 46130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48670e+03 2.41202e+04 1.79385e+04 1.81214e+02 3.41344e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55398e+04 -2.55164e+03 -2.59180e+05 5.79849e+02 -1.45472e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48282e+04 -9.06438e+04 7.92220e+05 2.93472e+02 -5.97107e+02 Constr. rmsd 3.02301e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23065999 vol min/aver 0.344! load imb.: force 11.0% pme mesh/force 1.090 Step Time 23066000 46132.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45838e+03 2.38882e+04 1.80321e+04 1.49740e+02 3.42414e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56726e+04 -2.12903e+03 -2.59078e+05 6.41582e+02 -1.44941e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46356e+04 -9.03050e+04 7.92191e+05 2.92441e+02 -5.60253e+01 Constr. rmsd 2.88298e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23066999 vol min/aver 0.326! load imb.: force 9.6% pme mesh/force 1.126 Step Time 23067000 46134.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41664e+03 2.45994e+04 1.80815e+04 1.82951e+02 3.40924e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.52968e+04 -2.11049e+03 -2.58654e+05 6.47810e+02 -1.44131e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47616e+04 -8.93689e+04 7.92106e+05 2.93116e+02 -1.16535e+02 Constr. rmsd 2.95630e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23067999 vol min/aver 0.347! load imb.: force 9.7% pme mesh/force 1.141 Step Time 23068000 46136.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41469e+03 2.41803e+04 1.80417e+04 1.69600e+02 3.44553e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53426e+04 -2.36017e+03 -2.58412e+05 6.34839e+02 -1.44543e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47873e+04 -8.97558e+04 7.92087e+05 2.93253e+02 -3.41593e+01 Constr. rmsd 3.00823e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23068999 vol min/aver 0.352! load imb.: force 8.4% pme mesh/force 1.138 Step Time 23069000 46138.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57502e+03 2.44290e+04 1.81922e+04 2.08169e+02 3.39362e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54979e+04 -2.13167e+03 -2.58698e+05 6.11192e+02 -1.43923e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49143e+04 -8.90084e+04 7.92317e+05 2.93933e+02 -2.77100e+02 Constr. rmsd 2.91538e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23069999 vol min/aver 0.340! load imb.: force 8.9% pme mesh/force 1.136 Step Time 23070000 46140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61903e+03 2.46117e+04 1.79923e+04 1.79690e+02 3.41604e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56579e+04 -2.11849e+03 -2.58469e+05 6.48206e+02 -1.43463e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48675e+04 -8.85951e+04 7.92229e+05 2.93682e+02 3.23067e+01 Constr. rmsd 2.95310e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23070999 vol min/aver 0.336! load imb.: force 10.7% pme mesh/force 1.119 Step Time 23071000 46142.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43779e+03 2.41333e+04 1.81909e+04 2.10300e+02 3.50456e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57177e+04 -2.42846e+03 -2.58177e+05 5.90549e+02 -1.43820e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50220e+04 -8.87981e+04 7.92297e+05 2.94510e+02 -1.23447e+02 Constr. rmsd 2.83941e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 23071999 vol min/aver 0.339! load imb.: force 10.8% pme mesh/force 1.088 Step Time 23072000 46144.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63716e+03 2.42962e+04 1.80884e+04 2.02687e+02 3.44172e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58582e+04 -2.43017e+03 -2.58134e+05 6.47903e+02 -1.43392e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47772e+04 -8.86145e+04 7.92319e+05 2.93199e+02 -2.29286e+02 Constr. rmsd 2.90504e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23072999 vol min/aver 0.319! load imb.: force 11.0% pme mesh/force 1.105 Step Time 23073000 46146.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63513e+03 2.44072e+04 1.80433e+04 1.86124e+02 3.50933e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58657e+04 -1.68508e+03 -2.59062e+05 6.06273e+02 -1.43494e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58734e+04 -8.76208e+04 7.92340e+05 2.99067e+02 3.84653e+02 Constr. rmsd 3.01512e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23073999 vol min/aver 0.337! load imb.: force 11.8% pme mesh/force 1.073 Step Time 23074000 46148.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54591e+03 2.43035e+04 1.81637e+04 2.00408e+02 3.41906e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55874e+04 -2.54756e+03 -2.58034e+05 6.19759e+02 -1.43742e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60778e+04 -8.76641e+04 7.92298e+05 3.00161e+02 -1.79179e+02 Constr. rmsd 2.88435e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23074999 vol min/aver 0.333! load imb.: force 10.5% pme mesh/force 1.126 Step Time 23075000 46150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57712e+03 2.39569e+04 1.81192e+04 2.28747e+02 3.50653e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55431e+04 -1.44762e+03 -2.58797e+05 6.10098e+02 -1.43703e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52766e+04 -8.84265e+04 7.92342e+05 2.95872e+02 -3.55435e+01 Constr. rmsd 2.96204e-06 DD step 23075999 vol min/aver 0.336 load imb.: force 10.9% pme mesh/force 1.101 Step Time 23076000 46152.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57228e+03 2.43023e+04 1.80600e+04 1.57517e+02 3.45604e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56776e+04 -2.60787e+03 -2.57509e+05 6.20670e+02 -1.43271e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60284e+04 -8.72425e+04 7.92403e+05 2.99896e+02 -1.80350e+02 Constr. rmsd 2.98520e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23076999 vol min/aver 0.331! load imb.: force 12.0% pme mesh/force 1.126 Step Time 23077000 46154.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51105e+03 2.46582e+04 1.79274e+04 1.59928e+02 3.36442e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55608e+04 -1.97635e+03 -2.58118e+05 6.23047e+02 -1.43289e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59512e+04 -8.73380e+04 7.92379e+05 2.99483e+02 -3.79957e+02 Constr. rmsd 3.00998e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23077999 vol min/aver 0.334! load imb.: force 8.8% pme mesh/force 1.131 Step Time 23078000 46156.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68511e+03 2.44533e+04 1.79318e+04 1.64530e+02 3.46508e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57958e+04 -1.90866e+03 -2.58409e+05 6.17631e+02 -1.43204e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62155e+04 -8.69889e+04 7.92418e+05 3.00898e+02 -2.73603e+02 Constr. rmsd 2.99623e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23078999 vol min/aver 0.329! load imb.: force 24.4% pme mesh/force 0.998 Step Time 23079000 46158.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58851e+03 2.46642e+04 1.78822e+04 2.06020e+02 3.37323e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57691e+04 -2.01403e+03 -2.58754e+05 6.34532e+02 -1.43651e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52216e+04 -8.84291e+04 7.92550e+05 2.95578e+02 -5.77717e+02 Constr. rmsd 3.00710e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23079999 vol min/aver 0.331! load imb.: force 11.3% pme mesh/force 1.091 Step Time 23080000 46160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51381e+03 2.43652e+04 1.80425e+04 2.10522e+02 3.40787e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57000e+04 -2.23220e+03 -2.58964e+05 6.27949e+02 -1.44328e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55942e+04 -8.87338e+04 7.92779e+05 2.97572e+02 1.34799e+01 Constr. rmsd 2.89590e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23080999 vol min/aver 0.345! load imb.: force 12.1% pme mesh/force 1.142 Step Time 23081000 46162.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38426e+03 2.38885e+04 1.80015e+04 1.65744e+02 3.44857e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57747e+04 -2.32068e+03 -2.59028e+05 5.66873e+02 -1.45119e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54828e+04 -8.96358e+04 7.92857e+05 2.96976e+02 8.10593e+01 Constr. rmsd 3.00413e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23081999 vol min/aver 0.337! load imb.: force 10.4% pme mesh/force 1.103 Step Time 23082000 46164.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39951e+03 2.41910e+04 1.79960e+04 1.83010e+02 3.44742e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59102e+04 -2.21226e+03 -2.59120e+05 5.98647e+02 -1.44606e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48635e+04 -8.97429e+04 7.92916e+05 2.93661e+02 4.74644e+01 Constr. rmsd 3.04088e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23082999 vol min/aver 0.345! load imb.: force 12.1% pme mesh/force 1.091 Step Time 23083000 46166.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38126e+03 2.43676e+04 1.81555e+04 2.30009e+02 3.31175e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57448e+04 -1.41428e+03 -2.60326e+05 6.19765e+02 -1.44929e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56777e+04 -8.92517e+04 7.93077e+05 2.98019e+02 1.45907e+02 Constr. rmsd 2.74691e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23083999 vol min/aver 0.338! load imb.: force 7.8% pme mesh/force 1.104 Step Time 23084000 46168.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42130e+03 2.39992e+04 1.78014e+04 1.36385e+02 3.45174e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57505e+04 -1.97480e+03 -2.60030e+05 5.95152e+02 -1.45849e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53634e+04 -9.04854e+04 7.93087e+05 2.96337e+02 -2.54665e+02 Constr. rmsd 3.11374e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23084999 vol min/aver 0.331! load imb.: force 8.7% pme mesh/force 1.112 Step Time 23085000 46170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50633e+03 2.43282e+04 1.76670e+04 1.59360e+02 3.38880e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56808e+04 -2.58658e+03 -2.58923e+05 6.47992e+02 -1.45131e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51889e+04 -8.99417e+04 7.92990e+05 2.95403e+02 2.17051e+02 Constr. rmsd 2.97304e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23085999 vol min/aver 0.321! load imb.: force 12.1% pme mesh/force 1.130 Step Time 23086000 46172.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45421e+03 2.44924e+04 1.79399e+04 1.60748e+02 3.38374e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56303e+04 -1.71605e+03 -2.59572e+05 6.35586e+02 -1.44591e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52938e+04 -8.92973e+04 7.93119e+05 2.95964e+02 1.10906e+02 Constr. rmsd 2.95168e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23086999 vol min/aver 0.328! load imb.: force 11.0% pme mesh/force 1.106 Step Time 23087000 46174.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40733e+03 2.45360e+04 1.79757e+04 1.96240e+02 3.46068e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57970e+04 -1.80788e+03 -2.58848e+05 6.37641e+02 -1.43645e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55172e+04 -8.81280e+04 7.93019e+05 2.97160e+02 2.91591e+02 Constr. rmsd 3.10304e-06 DD step 23087999 vol min/aver 0.324 load imb.: force 9.5% pme mesh/force 1.106 Step Time 23088000 46176.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60463e+03 2.44405e+04 1.79439e+04 1.60078e+02 3.46064e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57695e+04 -2.36652e+03 -2.58409e+05 5.73312e+02 -1.43823e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57031e+04 -8.81197e+04 7.93046e+05 2.98155e+02 9.94850e+01 Constr. rmsd 3.03201e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23088999 vol min/aver 0.322! load imb.: force 9.7% pme mesh/force 1.108 Step Time 23089000 46178.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49112e+03 2.39423e+04 1.81912e+04 1.70828e+02 3.44930e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56467e+04 -2.57556e+03 -2.57951e+05 6.31918e+02 -1.44004e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53633e+04 -8.86404e+04 7.92926e+05 2.96336e+02 -2.65103e+02 Constr. rmsd 3.08107e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23089999 vol min/aver 0.329! load imb.: force 11.8% pme mesh/force 1.116 Step Time 23090000 46180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48825e+03 2.42198e+04 1.80692e+04 1.78471e+02 3.40807e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56737e+04 -1.81606e+03 -2.59686e+05 6.42807e+02 -1.44821e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49249e+04 -8.98965e+04 7.93176e+05 2.93990e+02 6.76579e+00 Constr. rmsd 2.96059e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23090999 vol min/aver 0.325! load imb.: force 11.6% pme mesh/force 1.062 Step Time 23091000 46182.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41972e+03 2.45751e+04 1.81132e+04 1.78909e+02 3.46828e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58048e+04 -1.60986e+03 -2.60151e+05 5.92665e+02 -1.44608e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44638e+04 -9.01443e+04 7.93279e+05 2.91521e+02 1.50802e+02 Constr. rmsd 2.86626e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23091999 vol min/aver 0.343! load imb.: force 9.4% pme mesh/force 1.080 Step Time 23092000 46184.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46478e+03 2.40220e+04 1.80298e+04 1.93168e+02 3.48307e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57720e+04 -1.88604e+03 -2.59416e+05 6.28845e+02 -1.44708e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44966e+04 -9.02114e+04 7.93244e+05 2.91697e+02 -2.18919e+01 Constr. rmsd 2.88968e-06 DD step 23092999 vol min/aver 0.329 load imb.: force 10.2% pme mesh/force 1.082 Step Time 23093000 46186.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44857e+03 2.38764e+04 1.80906e+04 2.04361e+02 3.46541e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55289e+04 -2.23860e+03 -2.59729e+05 6.28187e+02 -1.45725e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41224e+04 -9.16026e+04 7.93292e+05 2.89694e+02 -3.24815e+02 Constr. rmsd 2.85801e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23093999 vol min/aver 0.328! load imb.: force 9.6% pme mesh/force 1.073 Step Time 23094000 46188.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33889e+03 2.38822e+04 1.80144e+04 1.66752e+02 3.35158e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55304e+04 -1.99949e+03 -2.59874e+05 6.30096e+02 -1.45959e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44919e+04 -9.14672e+04 7.93400e+05 2.91672e+02 2.05685e+01 Constr. rmsd 2.92470e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23094999 vol min/aver 0.342! load imb.: force 13.6% pme mesh/force 1.119 Step Time 23095000 46190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45329e+03 2.38744e+04 1.81075e+04 1.54952e+02 3.35016e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59942e+04 -1.96219e+03 -2.60413e+05 6.06898e+02 -1.45834e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49008e+04 -9.09329e+04 7.93512e+05 2.93861e+02 -1.29983e+02 Constr. rmsd 3.03670e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23095999 vol min/aver 0.336! load imb.: force 12.7% pme mesh/force 1.074 Step Time 23096000 46192.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29824e+03 2.41196e+04 1.79897e+04 1.89586e+02 3.52972e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59851e+04 -1.88587e+03 -2.60074e+05 6.02436e+02 -1.45245e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42366e+04 -9.10085e+04 7.93492e+05 2.90306e+02 1.04595e+02 Constr. rmsd 2.83608e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23096999 vol min/aver 0.355! load imb.: force 10.7% pme mesh/force 1.076 Step Time 23097000 46194.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51201e+03 2.39996e+04 1.77990e+04 1.56890e+02 3.35225e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56599e+04 -2.56464e+03 -2.59128e+05 6.08281e+02 -1.45605e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52898e+04 -9.03152e+04 7.93423e+05 2.95943e+02 -6.30674e+01 Constr. rmsd 2.95723e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23097999 vol min/aver 0.341! load imb.: force 9.9% pme mesh/force 1.092 Step Time 23098000 46196.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45751e+03 2.42984e+04 1.80800e+04 1.89935e+02 3.45323e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55669e+04 -2.37568e+03 -2.58741e+05 5.83578e+02 -1.44487e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49672e+04 -8.95198e+04 7.93346e+05 2.94216e+02 -4.61764e+02 Constr. rmsd 2.88915e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23098999 vol min/aver 0.335! load imb.: force 10.5% pme mesh/force 1.058 Step Time 23099000 46198.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.74947e+03 2.40370e+04 1.80334e+04 1.91632e+02 3.36796e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56070e+04 -2.50512e+03 -2.58680e+05 6.32961e+02 -1.44566e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52896e+04 -8.92761e+04 7.93364e+05 2.95942e+02 -2.81112e+02 Constr. rmsd 2.97118e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23099999 vol min/aver 0.337! load imb.: force 9.2% pme mesh/force 1.056 Step Time 23100000 46200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34500e+03 2.49876e+04 1.80588e+04 1.93180e+02 3.50926e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57044e+04 -2.29765e+03 -2.59247e+05 6.45776e+02 -1.44100e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52225e+04 -8.88778e+04 7.93390e+05 2.95582e+02 -3.87689e+01 Constr. rmsd 3.01010e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23100999 vol min/aver 0.341! load imb.: force 10.3% pme mesh/force 1.061 Step Time 23101000 46202.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42399e+03 2.45580e+04 1.79332e+04 1.72557e+02 3.48485e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56383e+04 -2.77599e+03 -2.57859e+05 6.29954e+02 -1.43794e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58319e+04 -8.79621e+04 7.93485e+05 2.98844e+02 -1.58122e+01 Constr. rmsd 3.09588e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23101999 vol min/aver 0.323! load imb.: force 8.7% pme mesh/force 1.107 Step Time 23102000 46204.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28134e+03 2.44424e+04 1.81671e+04 2.00783e+02 3.39524e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55628e+04 -2.47190e+03 -2.58364e+05 5.97911e+02 -1.44188e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53013e+04 -8.88869e+04 7.93579e+05 2.96004e+02 8.38229e+01 Constr. rmsd 2.98510e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23102999 vol min/aver 0.331! load imb.: force 11.4% pme mesh/force 1.047 Step Time 23103000 46206.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32862e+03 2.45715e+04 1.80266e+04 1.76647e+02 3.45504e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55760e+04 -2.34600e+03 -2.58486e+05 6.47327e+02 -1.44051e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49310e+04 -8.91197e+04 7.93643e+05 2.94022e+02 -2.72808e+02 Constr. rmsd 2.99628e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23103999 vol min/aver 0.344! load imb.: force 11.0% pme mesh/force 1.072 Step Time 23104000 46208.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50757e+03 2.39837e+04 1.80079e+04 1.97987e+02 3.54210e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58412e+04 -2.21479e+03 -2.58921e+05 6.15882e+02 -1.44439e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54770e+04 -8.89622e+04 7.93658e+05 2.96945e+02 1.40319e+02 Constr. rmsd 2.90688e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23104999 vol min/aver 0.342! load imb.: force 13.8% pme mesh/force 1.029 Step Time 23105000 46210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52509e+03 2.42603e+04 1.80316e+04 1.43369e+02 3.52124e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58512e+04 -2.54521e+03 -2.58596e+05 6.26160e+02 -1.44183e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51573e+04 -8.90254e+04 7.93805e+05 2.95234e+02 1.03312e+02 Constr. rmsd 3.03852e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23105999 vol min/aver 0.343! load imb.: force 10.4% pme mesh/force 1.038 Step Time 23106000 46212.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30993e+03 2.44410e+04 1.79870e+04 1.85920e+02 3.30455e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57598e+04 -2.14754e+03 -2.58766e+05 6.10519e+02 -1.44315e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53948e+04 -8.89204e+04 7.93667e+05 2.96505e+02 -3.73430e+02 Constr. rmsd 3.12155e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23106999 vol min/aver 0.326! load imb.: force 11.6% pme mesh/force 1.069 Step Time 23107000 46214.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49717e+03 2.43860e+04 1.78881e+04 1.78527e+02 3.44100e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57728e+04 -1.80956e+03 -2.58691e+05 5.99274e+02 -1.43738e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52630e+04 -8.84750e+04 7.93786e+05 2.95799e+02 2.67849e+02 Constr. rmsd 2.92993e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23107999 vol min/aver 0.335! load imb.: force 10.0% pme mesh/force 1.057 Step Time 23108000 46216.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33604e+03 2.45152e+04 1.79985e+04 2.05931e+02 3.50498e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57524e+04 -1.94502e+03 -2.59183e+05 6.50239e+02 -1.44165e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55167e+04 -8.86480e+04 7.93891e+05 2.97157e+02 1.97706e+02 Constr. rmsd 2.96309e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23108999 vol min/aver 0.342! load imb.: force 12.3% pme mesh/force 1.057 Step Time 23109000 46218.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48531e+03 2.43688e+04 1.79414e+04 1.85268e+02 3.40053e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58433e+04 -2.83087e+03 -2.58371e+05 6.19121e+02 -1.44358e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56311e+04 -8.87274e+04 7.94023e+05 2.97770e+02 3.10488e+02 Constr. rmsd 2.99607e-06 DD step 23109999 vol min/aver 0.331 load imb.: force 12.4% pme mesh/force 1.085 Step Time 23110000 46220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34755e+03 2.42502e+04 1.78517e+04 2.05916e+02 3.50237e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60976e+04 -2.55088e+03 -2.58851e+05 6.05692e+02 -1.44541e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58033e+04 -8.87374e+04 7.93937e+05 2.98691e+02 4.36183e+02 Constr. rmsd 2.96429e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23110999 vol min/aver 0.312! load imb.: force 9.9% pme mesh/force 1.057 Step Time 23111000 46222.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55874e+03 2.41488e+04 1.80300e+04 2.00258e+02 3.42711e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58475e+04 -1.57165e+03 -2.59550e+05 6.39327e+02 -1.44270e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48542e+04 -8.94157e+04 7.94004e+05 2.93611e+02 4.40072e+01 Constr. rmsd 3.00433e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23111999 vol min/aver 0.326! load imb.: force 11.8% pme mesh/force 1.096 Step Time 23112000 46224.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.17523e+03 2.43013e+04 1.78879e+04 2.07615e+02 3.31096e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59354e+04 -2.45441e+03 -2.59221e+05 6.23378e+02 -1.45234e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52058e+04 -9.00283e+04 7.93940e+05 2.95493e+02 -1.00050e+02 Constr. rmsd 3.03124e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23112999 vol min/aver 0.327! load imb.: force 8.5% pme mesh/force 1.073 Step Time 23113000 46226.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42924e+03 2.43035e+04 1.78338e+04 1.67950e+02 3.45293e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60752e+04 -2.43384e+03 -2.58813e+05 6.43690e+02 -1.44340e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53091e+04 -8.90311e+04 7.94054e+05 2.96046e+02 2.87859e+02 Constr. rmsd 3.16286e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23113999 vol min/aver 0.344! load imb.: force 10.6% pme mesh/force 1.086 Step Time 23114000 46228.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45060e+03 2.46933e+04 1.81855e+04 1.75638e+02 3.34977e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57725e+04 -2.12506e+03 -2.59139e+05 6.39096e+02 -1.43998e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54909e+04 -8.85072e+04 7.94139e+05 2.97019e+02 5.34673e+01 Constr. rmsd 3.07515e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23114999 vol min/aver 0.345! load imb.: force 9.4% pme mesh/force 1.077 Step Time 23115000 46230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48101e+03 2.42904e+04 1.79225e+04 1.85772e+02 3.43086e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57462e+04 -2.51005e+03 -2.58784e+05 6.09510e+02 -1.44628e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44509e+04 -9.01769e+04 7.93980e+05 2.91452e+02 2.25533e+02 Constr. rmsd 3.03662e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23115999 vol min/aver 0.319! load imb.: force 11.5% pme mesh/force 1.109 Step Time 23116000 46232.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23212e+03 2.41218e+04 1.79718e+04 1.76492e+02 3.41193e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57246e+04 -2.76348e+03 -2.58475e+05 5.99932e+02 -1.45000e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56869e+04 -8.93133e+04 7.93891e+05 2.98068e+02 -8.98640e+01 Constr. rmsd 3.13557e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23116999 vol min/aver 0.301! load imb.: force 10.0% pme mesh/force 1.086 Step Time 23117000 46234.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52890e+03 2.48370e+04 1.80927e+04 1.75530e+02 3.41326e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56435e+04 -3.10517e+03 -2.57753e+05 6.56891e+02 -1.43511e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54377e+04 -8.80729e+04 7.93939e+05 2.96734e+02 -2.51320e+02 Constr. rmsd 2.95045e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23117999 vol min/aver 0.329! load imb.: force 10.2% pme mesh/force 1.121 Step Time 23118000 46236.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55427e+03 2.43107e+04 1.80801e+04 2.18653e+02 3.42949e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56327e+04 -2.23734e+03 -2.58654e+05 5.97757e+02 -1.44068e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59318e+04 -8.81363e+04 7.93855e+05 2.99379e+02 -3.54845e+02 Constr. rmsd 2.96419e-06 DD step 23118999 vol min/aver 0.341 load imb.: force 12.4% pme mesh/force 1.079 Step Time 23119000 46238.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50743e+03 2.41927e+04 1.79833e+04 1.71319e+02 3.36457e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58225e+04 -2.18188e+03 -2.58583e+05 6.15261e+02 -1.44107e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49668e+04 -8.91406e+04 7.94022e+05 2.94214e+02 -2.74316e+02 Constr. rmsd 2.85343e-06 DD step 23119999 vol min/aver 0.339 load imb.: force 9.6% pme mesh/force 1.078 Step Time 23120000 46240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48969e+03 2.46135e+04 1.78447e+04 1.94178e+02 3.42540e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56871e+04 -2.48306e+03 -2.58339e+05 6.74510e+02 -1.43893e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48478e+04 -8.90453e+04 7.94058e+05 2.93577e+02 -2.99760e+02 Constr. rmsd 3.03430e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23120999 vol min/aver 0.332! load imb.: force 10.3% pme mesh/force 1.084 Step Time 23121000 46242.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55083e+03 2.43921e+04 1.78220e+04 2.09147e+02 3.37906e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57259e+04 -2.11391e+03 -2.58819e+05 6.11299e+02 -1.44243e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50125e+04 -8.92303e+04 7.94212e+05 2.94458e+02 -1.89395e+02 Constr. rmsd 2.87738e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23121999 vol min/aver 0.343! load imb.: force 10.9% pme mesh/force 1.116 Step Time 23122000 46244.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45679e+03 2.40262e+04 1.79739e+04 1.73828e+02 3.55614e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56636e+04 -1.94256e+03 -2.59311e+05 6.06419e+02 -1.44797e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57064e+04 -8.90906e+04 7.94271e+05 2.98173e+02 -1.18488e+02 Constr. rmsd 3.03532e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23122999 vol min/aver 0.330! load imb.: force 12.7% pme mesh/force 1.100 Step Time 23123000 46246.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49121e+03 2.44055e+04 1.82710e+04 1.75101e+02 3.57808e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56473e+04 -2.24560e+03 -2.58335e+05 6.27991e+02 -1.43385e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48326e+04 -8.85520e+04 7.94229e+05 2.93496e+02 4.24183e+01 Constr. rmsd 2.98502e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23123999 vol min/aver 0.335! load imb.: force 8.6% pme mesh/force 1.065 Step Time 23124000 46248.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44107e+03 2.46019e+04 1.79494e+04 2.11571e+02 3.48901e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56764e+04 -1.83450e+03 -2.58776e+05 6.48548e+02 -1.43593e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45617e+04 -8.90309e+04 7.94284e+05 2.92046e+02 1.77797e+02 Constr. rmsd 3.01073e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23124999 vol min/aver 0.355! load imb.: force 9.3% pme mesh/force 1.033 Step Time 23125000 46250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71294e+03 2.44360e+04 1.79449e+04 2.08554e+02 3.40294e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54514e+04 -1.31043e+03 -2.59292e+05 5.92288e+02 -1.43853e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53054e+04 -8.85475e+04 7.94452e+05 2.96026e+02 3.73887e+01 Constr. rmsd 3.02001e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23125999 vol min/aver 0.346! load imb.: force 10.8% pme mesh/force 1.088 Step Time 23126000 46252.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52435e+03 2.41829e+04 1.81519e+04 2.17689e+02 3.41902e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55710e+04 -2.57653e+03 -2.58166e+05 6.33584e+02 -1.44043e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55719e+04 -8.84707e+04 7.94420e+05 2.97453e+02 1.99742e+02 Constr. rmsd 3.08076e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23126999 vol min/aver 0.323! load imb.: force 13.1% pme mesh/force 1.079 Step Time 23127000 46254.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30635e+03 2.47165e+04 1.82000e+04 1.71760e+02 3.44050e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.52652e+04 -2.56413e+03 -2.57681e+05 5.73074e+02 -1.43572e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49472e+04 -8.86246e+04 7.94488e+05 2.94109e+02 1.35067e+02 Constr. rmsd 3.02556e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23127999 vol min/aver 0.320! load imb.: force 13.2% pme mesh/force 1.074 Step Time 23128000 46256.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54743e+03 2.44107e+04 1.81062e+04 1.83920e+02 3.51605e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55072e+04 -2.00497e+03 -2.58425e+05 5.86692e+02 -1.43571e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59491e+04 -8.76223e+04 7.94462e+05 2.99472e+02 -1.52619e+02 Constr. rmsd 3.07218e-06 DD step 23128999 vol min/aver 0.337 load imb.: force 10.7% pme mesh/force 1.095 Step Time 23129000 46258.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43120e+03 2.44691e+04 1.80242e+04 1.82658e+02 3.32614e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55350e+04 -2.87592e+03 -2.57847e+05 6.28714e+02 -1.44126e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50050e+04 -8.91209e+04 7.94495e+05 2.94419e+02 -2.61918e+02 Constr. rmsd 3.02087e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23129999 vol min/aver 0.317! load imb.: force 9.0% pme mesh/force 1.094 Step Time 23130000 46260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49518e+03 2.44304e+04 1.79001e+04 1.74084e+02 3.36825e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56629e+04 -2.04962e+03 -2.59203e+05 5.98900e+02 -1.44623e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52829e+04 -8.93399e+04 7.94587e+05 2.95906e+02 -2.14283e+02 Constr. rmsd 2.88429e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23130999 vol min/aver 0.322! load imb.: force 9.7% pme mesh/force 1.060 Step Time 23131000 46262.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42930e+03 2.45933e+04 1.82035e+04 1.75248e+02 3.32999e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53501e+04 -2.43638e+03 -2.57745e+05 5.97024e+02 -1.43503e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58917e+04 -8.76109e+04 7.94506e+05 2.99164e+02 2.19921e+02 Constr. rmsd 3.04093e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23131999 vol min/aver 0.343! load imb.: force 10.6% pme mesh/force 1.037 Step Time 23132000 46264.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40790e+03 2.44025e+04 1.81083e+04 1.68296e+02 3.53284e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56029e+04 -2.43637e+03 -2.57502e+05 6.23343e+02 -1.43092e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51730e+04 -8.79193e+04 7.94600e+05 2.95318e+02 1.58898e+02 Constr. rmsd 2.98021e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23132999 vol min/aver 0.343! load imb.: force 18.4% pme mesh/force 1.025 Step Time 23133000 46266.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44725e+03 2.44209e+04 1.78599e+04 2.04357e+02 3.35287e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56146e+04 -2.47089e+03 -2.58624e+05 6.00141e+02 -1.44595e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57137e+04 -8.88815e+04 7.94610e+05 2.98212e+02 -4.54033e+02 Constr. rmsd 3.02770e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23133999 vol min/aver 0.357! load imb.: force 10.6% pme mesh/force 1.045 Step Time 23134000 46268.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55502e+03 2.40490e+04 1.78995e+04 1.84395e+02 3.52014e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57679e+04 -1.83415e+03 -2.58980e+05 5.82928e+02 -1.44255e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54464e+04 -8.88091e+04 7.94708e+05 2.96781e+02 3.60453e+02 Constr. rmsd 2.98105e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23134999 vol min/aver 0.355! load imb.: force 8.9% pme mesh/force 1.086 Step Time 23135000 46270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48166e+03 2.42547e+04 1.79026e+04 1.94404e+02 3.55735e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56537e+04 -2.88874e+03 -2.58473e+05 6.37620e+02 -1.44679e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57352e+04 -8.89443e+04 7.94892e+05 2.98327e+02 1.73363e+02 Constr. rmsd 3.03563e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23135999 vol min/aver 0.338! load imb.: force 10.6% pme mesh/force 1.069 Step Time 23136000 46272.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52047e+03 2.45358e+04 1.81356e+04 1.98960e+02 3.48587e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54594e+04 -2.46956e+03 -2.58130e+05 6.60092e+02 -1.43603e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58676e+04 -8.77354e+04 7.94931e+05 2.99035e+02 5.96327e+01 Constr. rmsd 2.92372e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23136999 vol min/aver 0.334! load imb.: force 13.0% pme mesh/force 1.066 Step Time 23137000 46274.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56937e+03 2.44714e+04 1.78720e+04 1.93678e+02 3.49933e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55182e+04 -2.74965e+03 -2.57567e+05 6.61742e+02 -1.43531e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58085e+04 -8.77220e+04 7.94943e+05 2.98719e+02 2.34672e+02 Constr. rmsd 3.08507e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23137999 vol min/aver 0.320! load imb.: force 9.1% pme mesh/force 1.073 Step Time 23138000 46276.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50091e+03 2.41235e+04 1.78818e+04 1.97292e+02 3.45258e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57287e+04 -2.16454e+03 -2.58532e+05 5.92294e+02 -1.44220e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58675e+04 -8.83523e+04 7.94975e+05 2.99035e+02 -6.46968e+01 Constr. rmsd 3.06610e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23138999 vol min/aver 0.346! load imb.: force 9.9% pme mesh/force 1.111 Step Time 23139000 46278.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40355e+03 2.42286e+04 1.79590e+04 1.62675e+02 3.41126e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59303e+04 -2.13467e+03 -2.58704e+05 6.46857e+02 -1.44096e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53940e+04 -8.87021e+04 7.95090e+05 2.96501e+02 1.70395e+02 Constr. rmsd 3.04885e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23139999 vol min/aver 0.325! load imb.: force 11.3% pme mesh/force 1.082 Step Time 23140000 46280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50048e+03 2.43681e+04 1.79966e+04 2.13985e+02 3.55401e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60599e+04 -2.55251e+03 -2.58900e+05 6.32201e+02 -1.44127e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54031e+04 -8.87244e+04 7.95204e+05 2.96549e+02 -1.34730e+02 Constr. rmsd 2.97494e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23140999 vol min/aver 0.333! load imb.: force 8.8% pme mesh/force 1.070 Step Time 23141000 46282.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43262e+03 2.40770e+04 1.79517e+04 1.70822e+02 3.40931e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57541e+04 -1.88912e+03 -2.59604e+05 6.40344e+02 -1.45058e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47694e+04 -9.02881e+04 7.95109e+05 2.93157e+02 -7.25567e+01 Constr. rmsd 3.16778e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23141999 vol min/aver 0.341! load imb.: force 11.9% pme mesh/force 1.104 Step Time 23142000 46284.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.76935e+03 2.45637e+04 1.80721e+04 2.47540e+02 3.42256e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55097e+04 -2.41633e+03 -2.58654e+05 6.34380e+02 -1.43851e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55931e+04 -8.82577e+04 7.95091e+05 2.97566e+02 -2.52596e+02 Constr. rmsd 3.11009e-06 DD step 23142999 vol min/aver 0.334 load imb.: force 10.5% pme mesh/force 1.049 Step Time 23143000 46286.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42855e+03 2.44180e+04 1.80826e+04 1.76672e+02 3.35253e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54065e+04 -2.76433e+03 -2.57783e+05 6.06371e+02 -1.44076e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58119e+04 -8.82637e+04 7.95211e+05 2.98737e+02 -4.34085e+02 Constr. rmsd 2.87460e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23143999 vol min/aver 0.329! load imb.: force 10.2% pme mesh/force 1.108 Step Time 23144000 46288.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50179e+03 2.43970e+04 1.81874e+04 1.80311e+02 3.37176e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53975e+04 -2.43922e+03 -2.58826e+05 6.05072e+02 -1.44625e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54395e+04 -8.91852e+04 7.95400e+05 2.96744e+02 -2.25663e+02 Constr. rmsd 2.89719e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23144999 vol min/aver 0.335! load imb.: force 8.4% pme mesh/force 1.089 Step Time 23145000 46290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60531e+03 2.43882e+04 1.81328e+04 1.70530e+02 3.49377e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55318e+04 -2.11736e+03 -2.58654e+05 6.74566e+02 -1.43774e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52921e+04 -8.84819e+04 7.95337e+05 2.95955e+02 -2.00093e+02 Constr. rmsd 3.07252e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23145999 vol min/aver 0.321! load imb.: force 10.8% pme mesh/force 1.098 Step Time 23146000 46292.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69764e+03 2.43985e+04 1.81279e+04 1.97790e+02 3.49266e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57927e+04 -1.70131e+03 -2.59276e+05 6.41986e+02 -1.43628e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48645e+04 -8.87639e+04 7.95409e+05 2.93666e+02 -1.11980e+02 Constr. rmsd 2.84567e-06 DD step 23146999 vol min/aver 0.337 load imb.: force 8.9% pme mesh/force 1.112 Step Time 23147000 46294.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64530e+03 2.40953e+04 1.80816e+04 1.74160e+02 3.37262e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54340e+04 -1.73560e+03 -2.59696e+05 6.04152e+02 -1.45024e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48382e+04 -9.01858e+04 7.95399e+05 2.93526e+02 1.44452e+02 Constr. rmsd 2.93510e-06 DD step 23147999 vol min/aver 0.340 load imb.: force 8.6% pme mesh/force 1.094 Step Time 23148000 46296.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48077e+03 2.43040e+04 1.79290e+04 1.90085e+02 3.47424e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56316e+04 -1.89914e+03 -2.59998e+05 5.76266e+02 -1.45312e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46840e+04 -9.06275e+04 7.95495e+05 2.92700e+02 3.36892e+02 Constr. rmsd 2.87135e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23148999 vol min/aver 0.317! load imb.: force 10.3% pme mesh/force 1.054 Step Time 23149000 46298.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61682e+03 2.40796e+04 1.81060e+04 2.26165e+02 3.41470e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55537e+04 -2.04264e+03 -2.59087e+05 5.98821e+02 -1.44534e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48512e+04 -8.96829e+04 7.95497e+05 2.93595e+02 -1.01763e+02 Constr. rmsd 3.05332e-06 DD step 23149999 vol min/aver 0.305 load imb.: force 9.5% pme mesh/force 1.092 Step Time 23150000 46300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52193e+03 2.44582e+04 1.82382e+04 2.17839e+02 3.42793e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53153e+04 -2.25876e+03 -2.58693e+05 6.48008e+02 -1.44125e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51168e+04 -8.90079e+04 7.95500e+05 2.95017e+02 -3.54214e+02 Constr. rmsd 2.93132e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23150999 vol min/aver 0.312! load imb.: force 8.1% pme mesh/force 1.108 Step Time 23151000 46302.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49802e+03 2.42156e+04 1.80612e+04 1.80306e+02 3.49369e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55049e+04 -2.61250e+03 -2.58070e+05 6.29797e+02 -1.44099e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54425e+04 -8.86560e+04 7.95496e+05 2.96760e+02 2.75506e+02 Constr. rmsd 2.99522e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23151999 vol min/aver 0.305! load imb.: force 11.5% pme mesh/force 1.116 Step Time 23152000 46304.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46003e+03 2.45737e+04 1.80758e+04 1.58932e+02 3.34547e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58228e+04 -2.64590e+03 -2.57933e+05 6.32487e+02 -1.43510e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59407e+04 -8.75694e+04 7.95650e+05 2.99427e+02 7.13441e+01 Constr. rmsd 2.99043e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23152999 vol min/aver 0.325! load imb.: force 8.9% pme mesh/force 1.077 Step Time 23153000 46306.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63755e+03 2.44168e+04 1.82019e+04 1.96074e+02 3.44032e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56156e+04 -2.52506e+03 -2.57761e+05 6.37903e+02 -1.43140e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63358e+04 -8.68038e+04 7.95627e+05 3.01541e+02 3.29758e+01 Constr. rmsd 2.95654e-06 DD step 23153999 vol min/aver 0.339 load imb.: force 8.3% pme mesh/force 1.104 Step Time 23154000 46308.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38496e+03 2.45004e+04 1.80289e+04 1.81183e+02 3.47119e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56947e+04 -2.50004e+03 -2.57478e+05 6.27516e+02 -1.43090e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63234e+04 -8.67663e+04 7.95560e+05 3.01475e+02 6.19258e+01 Constr. rmsd 3.00919e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23154999 vol min/aver 0.348! load imb.: force 10.5% pme mesh/force 1.130 Step Time 23155000 46310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60941e+03 2.42514e+04 1.81464e+04 1.72869e+02 3.58828e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57394e+04 -2.37991e+03 -2.57428e+05 5.94880e+02 -1.42705e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63094e+04 -8.63956e+04 7.95681e+05 3.01400e+02 4.30112e+02 Constr. rmsd 3.05267e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23155999 vol min/aver 0.315! load imb.: force 12.1% pme mesh/force 1.101 Step Time 23156000 46312.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48284e+03 2.45240e+04 1.82244e+04 1.83674e+02 3.33292e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56172e+04 -2.83767e+03 -2.57744e+05 6.31863e+02 -1.43585e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59065e+04 -8.76783e+04 7.95716e+05 2.99244e+02 -3.35981e+02 Constr. rmsd 2.94681e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23156999 vol min/aver 0.314! load imb.: force 12.9% pme mesh/force 1.102 Step Time 23157000 46314.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52024e+03 2.40532e+04 1.81220e+04 1.75735e+02 3.44816e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56240e+04 -1.79602e+03 -2.58953e+05 6.53996e+02 -1.44152e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47622e+04 -8.93894e+04 7.95846e+05 2.93119e+02 1.33596e+02 Constr. rmsd 3.11789e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23157999 vol min/aver 0.325! load imb.: force 9.7% pme mesh/force 1.107 Step Time 23158000 46316.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47182e+03 2.41570e+04 1.79937e+04 1.95670e+02 3.46671e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59369e+04 -2.61450e+03 -2.59256e+05 6.11292e+02 -1.45038e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51263e+04 -8.99112e+04 7.95778e+05 2.95068e+02 -1.38175e+02 Constr. rmsd 2.93140e-06 DD step 23158999 vol min/aver 0.325 load imb.: force 9.0% pme mesh/force 1.096 Step Time 23159000 46318.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41445e+03 2.44748e+04 1.80228e+04 1.78717e+02 3.39022e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57850e+04 -3.25723e+03 -2.57721e+05 5.92283e+02 -1.44120e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50415e+04 -8.90787e+04 7.95878e+05 2.94614e+02 -2.85429e+02 Constr. rmsd 3.04378e-06 DD step 23159999 vol min/aver 0.322 load imb.: force 11.3% pme mesh/force 1.109 Step Time 23160000 46320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34010e+03 2.43633e+04 1.79222e+04 1.77703e+02 3.41273e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58375e+04 -2.28124e+03 -2.59227e+05 6.13774e+02 -1.44841e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48540e+04 -8.99865e+04 7.95909e+05 2.93610e+02 3.17686e+02 Constr. rmsd 3.05374e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23160999 vol min/aver 0.327! load imb.: force 10.8% pme mesh/force 1.093 Step Time 23161000 46322.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34688e+03 2.42550e+04 1.80512e+04 2.02159e+02 3.41391e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54497e+04 -2.29712e+03 -2.59077e+05 5.85752e+02 -1.45069e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47484e+04 -9.03208e+04 7.95880e+05 2.93045e+02 -2.84106e+02 Constr. rmsd 3.04672e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23161999 vol min/aver 0.355! load imb.: force 10.9% pme mesh/force 1.129 Step Time 23162000 46324.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40391e+03 2.41478e+04 1.79647e+04 1.77316e+02 3.44275e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57214e+04 -2.27087e+03 -2.58429e+05 6.40329e+02 -1.44202e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44349e+04 -8.97671e+04 7.95880e+05 2.91367e+02 -1.08206e+02 Constr. rmsd 2.75927e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23162999 vol min/aver 0.313! load imb.: force 11.6% pme mesh/force 1.097 Step Time 23163000 46326.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40899e+03 2.37889e+04 1.77516e+04 2.21828e+02 3.41586e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57746e+04 -2.05455e+03 -2.59108e+05 6.56921e+02 -1.45144e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50877e+04 -9.00562e+04 7.96032e+05 2.94861e+02 1.74499e+02 Constr. rmsd 2.88805e-06 DD step 23163999 vol min/aver 0.302 load imb.: force 8.5% pme mesh/force 1.148 Step Time 23164000 46328.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49229e+03 2.40027e+04 1.77547e+04 2.06029e+02 3.45690e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58503e+04 -2.74555e+03 -2.58529e+05 6.43658e+02 -1.44868e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48572e+04 -9.00107e+04 7.96044e+05 2.93627e+02 -2.62051e+02 Constr. rmsd 3.00061e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23164999 vol min/aver 0.312! load imb.: force 8.5% pme mesh/force 1.116 Step Time 23165000 46330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57506e+03 2.42284e+04 1.78409e+04 1.96760e+02 3.36554e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57657e+04 -2.39594e+03 -2.59074e+05 6.39436e+02 -1.44858e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58104e+04 -8.90477e+04 7.96255e+05 2.98729e+02 1.96854e+01 Constr. rmsd 3.14578e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23165999 vol min/aver 0.326! load imb.: force 14.0% pme mesh/force 1.100 Step Time 23166000 46332.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57587e+03 2.46459e+04 1.79784e+04 1.66498e+02 3.37954e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58649e+04 -2.26530e+03 -2.58943e+05 6.12284e+02 -1.43985e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53121e+04 -8.86726e+04 7.96254e+05 2.96062e+02 -1.86589e+02 Constr. rmsd 3.11310e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23166999 vol min/aver 0.357! load imb.: force 7.6% pme mesh/force 1.087 Step Time 23167000 46334.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49991e+03 2.42550e+04 1.79161e+04 1.66005e+02 3.45589e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54877e+04 -2.35422e+03 -2.58607e+05 6.63903e+02 -1.44516e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48597e+04 -8.96568e+04 7.96284e+05 2.93640e+02 -7.81351e+01 Constr. rmsd 3.02387e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23167999 vol min/aver 0.338! load imb.: force 11.9% pme mesh/force 1.087 Step Time 23168000 46336.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.78109e+03 2.45366e+04 1.80348e+04 1.61690e+02 3.41602e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56364e+04 -2.08635e+03 -2.59035e+05 6.57255e+02 -1.43898e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46994e+04 -8.91981e+04 7.96372e+05 2.92782e+02 -4.18569e+01 Constr. rmsd 2.90458e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23168999 vol min/aver 0.336! load imb.: force 9.8% pme mesh/force 1.124 Step Time 23169000 46338.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54298e+03 2.42167e+04 1.81043e+04 1.70588e+02 3.46660e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56501e+04 -2.18158e+03 -2.58895e+05 6.40943e+02 -1.44285e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57368e+04 -8.85478e+04 7.96277e+05 2.98335e+02 -9.22616e+01 Constr. rmsd 3.08754e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23169999 vol min/aver 0.315! load imb.: force 10.6% pme mesh/force 1.097 Step Time 23170000 46340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50308e+03 2.43524e+04 1.79661e+04 1.55283e+02 3.33608e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56962e+04 -2.31615e+03 -2.58993e+05 6.08990e+02 -1.44691e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53681e+04 -8.93230e+04 7.96468e+05 2.96362e+02 -1.13107e+02 Constr. rmsd 2.92914e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23170999 vol min/aver 0.327! load imb.: force 11.5% pme mesh/force 1.071 Step Time 23171000 46342.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47128e+03 2.42620e+04 1.78385e+04 1.92268e+02 3.38614e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57652e+04 -2.25061e+03 -2.58918e+05 6.02388e+02 -1.44651e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48652e+04 -8.97859e+04 7.96483e+05 2.93670e+02 1.22383e+02 Constr. rmsd 2.93976e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23171999 vol min/aver 0.324! load imb.: force 12.4% pme mesh/force 1.071 Step Time 23172000 46344.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40833e+03 2.45314e+04 1.78155e+04 1.75355e+02 3.32137e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55711e+04 -2.20493e+03 -2.59191e+05 6.10619e+02 -1.44962e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55891e+04 -8.93732e+04 7.96503e+05 2.97545e+02 1.10242e+01 Constr. rmsd 2.87894e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23172999 vol min/aver 0.336! load imb.: force 10.6% pme mesh/force 1.094 Step Time 23173000 46346.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54074e+03 2.42133e+04 1.81599e+04 2.09285e+02 3.35116e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53519e+04 -1.85966e+03 -2.59331e+05 5.88229e+02 -1.44776e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47486e+04 -9.00278e+04 7.96498e+05 2.93046e+02 -5.54419e+02 Constr. rmsd 3.08559e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23173999 vol min/aver 0.330! load imb.: force 8.4% pme mesh/force 1.080 Step Time 23174000 46348.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43973e+03 2.42451e+04 1.81878e+04 1.88258e+02 3.53376e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54087e+04 -2.54866e+03 -2.58725e+05 6.59650e+02 -1.44611e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53352e+04 -8.92756e+04 7.96489e+05 2.96186e+02 2.85563e+01 Constr. rmsd 2.87689e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23174999 vol min/aver 0.326! load imb.: force 11.1% pme mesh/force 1.147 Step Time 23175000 46350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52399e+03 2.44357e+04 1.80688e+04 1.71952e+02 3.41406e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55329e+04 -2.13958e+03 -2.58761e+05 6.09348e+02 -1.44144e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48273e+04 -8.93168e+04 7.96451e+05 2.93467e+02 -9.33992e+01 Constr. rmsd 2.95700e-06 DD step 23175999 vol min/aver 0.335 load imb.: force 21.5% pme mesh/force 1.054 Step Time 23176000 46352.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56082e+03 2.42158e+04 1.81447e+04 1.53570e+02 3.37389e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56588e+04 -2.07625e+03 -2.58692e+05 6.05171e+02 -1.44056e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56505e+04 -8.84052e+04 7.96499e+05 2.97873e+02 -3.09028e+02 Constr. rmsd 3.04054e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23176999 vol min/aver 0.328! load imb.: force 9.2% pme mesh/force 1.128 Step Time 23177000 46354.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33864e+03 2.44696e+04 1.79395e+04 2.26529e+02 3.38810e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56098e+04 -2.10082e+03 -2.58563e+05 6.18211e+02 -1.44074e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49098e+04 -8.91639e+04 7.96460e+05 2.93909e+02 1.37003e+02 Constr. rmsd 3.05497e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23177999 vol min/aver 0.314! load imb.: force 9.1% pme mesh/force 1.112 Step Time 23178000 46356.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46157e+03 2.44059e+04 1.80522e+04 2.17084e+02 3.44096e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56766e+04 -2.18954e+03 -2.59420e+05 6.32917e+02 -1.44722e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45160e+04 -9.02063e+04 7.96525e+05 2.91801e+02 -2.00772e+02 Constr. rmsd 2.80842e-06 DD step 23178999 vol min/aver 0.317 load imb.: force 13.8% pme mesh/force 1.122 Step Time 23179000 46358.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39456e+03 2.47263e+04 1.80193e+04 1.59569e+02 3.43440e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55584e+04 -1.75899e+03 -2.59433e+05 6.03437e+02 -1.44296e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48718e+04 -8.94244e+04 7.96575e+05 2.93705e+02 -3.55796e+01 Constr. rmsd 2.83936e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23179999 vol min/aver 0.341! load imb.: force 8.8% pme mesh/force 1.102 Step Time 23180000 46360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42230e+03 2.44737e+04 1.80604e+04 1.68741e+02 3.41761e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55119e+04 -2.26739e+03 -2.58677e+05 6.09490e+02 -1.44280e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49719e+04 -8.93079e+04 7.96664e+05 2.94241e+02 1.16382e+01 Constr. rmsd 2.83311e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23180999 vol min/aver 0.341! load imb.: force 10.2% pme mesh/force 1.103 Step Time 23181000 46362.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47732e+03 2.45768e+04 1.81979e+04 1.39864e+02 3.38650e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56340e+04 -2.43255e+03 -2.58623e+05 5.97689e+02 -1.44045e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51184e+04 -8.89267e+04 7.96590e+05 2.95025e+02 -4.81576e+02 Constr. rmsd 2.95004e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23181999 vol min/aver 0.366! load imb.: force 7.8% pme mesh/force 1.079 Step Time 23182000 46364.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48391e+03 2.47377e+04 1.80478e+04 2.23565e+02 3.48766e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56640e+04 -2.49270e+03 -2.57896e+05 6.31474e+02 -1.43112e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51008e+04 -8.80116e+04 7.96753e+05 2.94931e+02 3.67193e+02 Constr. rmsd 2.93567e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23182999 vol min/aver 0.345! load imb.: force 10.8% pme mesh/force 1.081 Step Time 23183000 46366.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62832e+03 2.46004e+04 1.79645e+04 1.90868e+02 3.46380e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57985e+04 -2.25506e+03 -2.58363e+05 6.31409e+02 -1.43340e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51770e+04 -8.81635e+04 7.96727e+05 2.95339e+02 -5.58544e+00 Constr. rmsd 3.12204e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23183999 vol min/aver 0.347! load imb.: force 8.5% pme mesh/force 1.112 Step Time 23184000 46368.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30891e+03 2.43417e+04 1.80575e+04 2.14529e+02 3.44798e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56598e+04 -2.13010e+03 -2.58816e+05 6.22617e+02 -1.44294e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50766e+04 -8.92169e+04 7.96693e+05 2.94801e+02 1.69583e+01 Constr. rmsd 3.17181e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23184999 vol min/aver 0.348! load imb.: force 11.7% pme mesh/force 1.061 Step Time 23185000 46370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50659e+03 2.47860e+04 1.79434e+04 2.16139e+02 3.33080e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54789e+04 -1.62688e+03 -2.60205e+05 6.45252e+02 -1.44925e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48475e+04 -9.00770e+04 7.96928e+05 2.93575e+02 1.26137e+02 Constr. rmsd 2.98625e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23185999 vol min/aver 0.345! load imb.: force 9.1% pme mesh/force 1.111 Step Time 23186000 46372.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50682e+03 2.46889e+04 1.80304e+04 1.67900e+02 3.37725e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56161e+04 -2.36327e+03 -2.58554e+05 6.10254e+02 -1.43920e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45088e+04 -8.94108e+04 7.96809e+05 2.91763e+02 -5.66277e+02 Constr. rmsd 2.91594e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23186999 vol min/aver 0.331! load imb.: force 22.3% pme mesh/force 1.012 Step Time 23187000 46374.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54397e+03 2.40269e+04 1.77936e+04 2.32146e+02 3.42920e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58385e+04 -2.22571e+03 -2.59396e+05 6.12375e+02 -1.45145e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51092e+04 -9.00361e+04 7.96836e+05 2.94976e+02 -2.07251e+02 Constr. rmsd 2.91387e-06 DD step 23187999 vol min/aver 0.334 load imb.: force 12.4% pme mesh/force 1.030 Step Time 23188000 46376.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44672e+03 2.44137e+04 1.78526e+04 2.19140e+02 3.34088e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58062e+04 -1.73261e+03 -2.59863e+05 6.60730e+02 -1.44856e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48660e+04 -8.99897e+04 7.97081e+05 2.93674e+02 -2.85448e+02 Constr. rmsd 3.01471e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23188999 vol min/aver 0.350! load imb.: force 10.9% pme mesh/force 1.062 Step Time 23189000 46378.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54112e+03 2.42568e+04 1.80471e+04 1.96786e+02 3.37880e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56174e+04 -1.93869e+03 -2.58734e+05 6.12576e+02 -1.44022e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50527e+04 -8.89691e+04 7.97002e+05 2.94674e+02 -3.90520e+02 Constr. rmsd 2.99692e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23189999 vol min/aver 0.325! load imb.: force 9.5% pme mesh/force 1.095 Step Time 23190000 46380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53608e+03 2.39677e+04 1.79883e+04 1.67171e+02 3.42482e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58160e+04 -2.07253e+03 -2.59171e+05 6.25256e+02 -1.44718e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54500e+04 -8.92684e+04 7.97140e+05 2.96800e+02 1.61199e+02 Constr. rmsd 2.98192e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23190999 vol min/aver 0.351! load imb.: force 9.2% pme mesh/force 1.080 Step Time 23191000 46382.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40676e+03 2.42649e+04 1.78591e+04 1.77679e+02 3.39324e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58031e+04 -2.52639e+03 -2.58738e+05 5.86301e+02 -1.44773e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55481e+04 -8.92252e+04 7.97053e+05 2.97325e+02 -7.07598e+01 Constr. rmsd 3.09739e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23191999 vol min/aver 0.348! load imb.: force 10.2% pme mesh/force 1.099 Step Time 23192000 46384.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39229e+03 2.43580e+04 1.80282e+04 1.41943e+02 3.39907e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59779e+04 -1.76040e+03 -2.59228e+05 6.04489e+02 -1.44086e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45714e+04 -8.95150e+04 7.97111e+05 2.92097e+02 3.72737e+02 Constr. rmsd 2.95426e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23192999 vol min/aver 0.340! load imb.: force 8.1% pme mesh/force 1.074 Step Time 23193000 46386.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55938e+03 2.40936e+04 1.78708e+04 1.93184e+02 3.46897e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59596e+04 -2.01068e+03 -2.59196e+05 6.48983e+02 -1.44412e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52906e+04 -8.91213e+04 7.97083e+05 2.95947e+02 4.14002e+02 Constr. rmsd 3.02146e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23193999 vol min/aver 0.330! load imb.: force 13.9% pme mesh/force 1.060 Step Time 23194000 46388.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35341e+03 2.42996e+04 1.79449e+04 1.72188e+02 3.34244e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57185e+04 -1.85550e+03 -2.59399e+05 6.17172e+02 -1.44807e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51807e+04 -8.96259e+04 7.97150e+05 2.95359e+02 -2.64758e+01 Constr. rmsd 3.00395e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23194999 vol min/aver 0.350! load imb.: force 10.4% pme mesh/force 1.097 Step Time 23195000 46390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63858e+03 2.41459e+04 1.78601e+04 1.88262e+02 3.49189e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59264e+04 -1.83510e+03 -2.59455e+05 6.06976e+02 -1.44432e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50597e+04 -8.93720e+04 7.97278e+05 2.94711e+02 3.62379e+02 Constr. rmsd 3.07683e-06 DD step 23195999 vol min/aver 0.322 load imb.: force 10.4% pme mesh/force 1.043 Step Time 23196000 46392.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31761e+03 2.43091e+04 1.80679e+04 2.09508e+02 3.45298e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59092e+04 -2.00239e+03 -2.59476e+05 6.73873e+02 -1.44539e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49200e+04 -8.96186e+04 7.97319e+05 2.93963e+02 2.76013e+02 Constr. rmsd 2.78566e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23196999 vol min/aver 0.342! load imb.: force 10.6% pme mesh/force 1.083 Step Time 23197000 46394.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68478e+03 2.48794e+04 1.79677e+04 2.07633e+02 3.33546e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55653e+04 -1.68651e+03 -2.59296e+05 6.28054e+02 -1.43714e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57682e+04 -8.79456e+04 7.97376e+05 2.98503e+02 -3.57331e+02 Constr. rmsd 3.05060e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23197999 vol min/aver 0.344! load imb.: force 10.6% pme mesh/force 1.074 Step Time 23198000 46396.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52131e+03 2.49333e+04 1.78188e+04 2.07843e+02 3.40652e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56697e+04 -1.79173e+03 -2.59117e+05 6.53179e+02 -1.43698e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59075e+04 -8.77901e+04 7.97289e+05 2.99249e+02 -1.37170e+01 Constr. rmsd 3.14376e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23198999 vol min/aver 0.349! load imb.: force 15.9% pme mesh/force 1.078 Step Time 23199000 46398.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54265e+03 2.42903e+04 1.79978e+04 2.10516e+02 3.45662e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58858e+04 -2.44860e+03 -2.58166e+05 6.05071e+02 -1.43626e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52911e+04 -8.83352e+04 7.97219e+05 2.95950e+02 2.12476e+02 Constr. rmsd 3.01927e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23199999 vol min/aver 0.341! load imb.: force 11.2% pme mesh/force 1.089 Step Time 23200000 46400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42419e+03 2.45646e+04 1.79250e+04 1.73910e+02 3.45329e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58568e+04 -1.69027e+03 -2.59048e+05 6.14836e+02 -1.43725e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56229e+04 -8.81025e+04 7.97308e+05 2.97726e+02 -8.15019e+01 Constr. rmsd 2.88196e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23200999 vol min/aver 0.349! load imb.: force 13.7% pme mesh/force 1.099 Step Time 23201000 46402.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57542e+03 2.43723e+04 1.79085e+04 1.72282e+02 3.42847e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58270e+04 -2.34694e+03 -2.57784e+05 6.62099e+02 -1.43185e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58977e+04 -8.72875e+04 7.97301e+05 2.99196e+02 5.34608e+01 Constr. rmsd 3.04098e-06 DD step 23201999 vol min/aver 0.353 load imb.: force 10.9% pme mesh/force 1.041 Step Time 23202000 46404.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65762e+03 2.45090e+04 1.78860e+04 2.48791e+02 3.31486e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58167e+04 -2.79622e+03 -2.58039e+05 6.36978e+02 -1.43765e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56613e+04 -8.81040e+04 7.97312e+05 2.97931e+02 -7.02373e+02 Constr. rmsd 2.91624e-06 DD step 23202999 vol min/aver 0.340 load imb.: force 13.5% pme mesh/force 1.059 Step Time 23203000 46406.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52346e+03 2.45454e+04 1.79357e+04 1.90218e+02 3.36697e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56585e+04 -2.37972e+03 -2.58597e+05 6.26975e+02 -1.44130e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58077e+04 -8.83222e+04 7.97529e+05 2.98715e+02 -1.68832e+02 Constr. rmsd 2.96572e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23203999 vol min/aver 0.339! load imb.: force 12.0% pme mesh/force 1.055 Step Time 23204000 46408.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27983e+03 2.40985e+04 1.80812e+04 1.96918e+02 3.43913e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55887e+04 -1.99455e+03 -2.58670e+05 6.23708e+02 -1.44357e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61793e+04 -8.81776e+04 7.97478e+05 3.00704e+02 6.54714e-01 Constr. rmsd 3.13738e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23204999 vol min/aver 0.341! load imb.: force 12.0% pme mesh/force 1.077 Step Time 23205000 46410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57994e+03 2.41330e+04 1.80625e+04 1.88651e+02 3.54898e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58153e+04 -1.91856e+03 -2.59066e+05 5.64694e+02 -1.44091e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49143e+04 -8.91771e+04 7.97559e+05 2.93933e+02 4.92650e-01 Constr. rmsd 2.98146e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23205999 vol min/aver 0.343! load imb.: force 13.1% pme mesh/force 1.074 Step Time 23206000 46412.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53355e+03 2.45929e+04 1.79600e+04 1.76922e+02 3.41507e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55786e+04 -1.77709e+03 -2.59209e+05 6.07391e+02 -1.44122e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53413e+04 -8.87807e+04 7.97590e+05 2.96219e+02 -3.93263e+01 Constr. rmsd 3.07577e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23206999 vol min/aver 0.324! load imb.: force 15.9% pme mesh/force 1.064 Step Time 23207000 46414.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48362e+03 2.41985e+04 1.80168e+04 1.61553e+02 3.47253e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58383e+04 -1.56559e+03 -2.59387e+05 6.46068e+02 -1.44135e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49208e+04 -8.92141e+04 7.97719e+05 2.93968e+02 -7.34903e+01 Constr. rmsd 2.91273e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23207999 vol min/aver 0.347! load imb.: force 10.7% pme mesh/force 1.110 Step Time 23208000 46416.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45720e+03 2.41275e+04 1.81726e+04 2.02236e+02 3.37307e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57295e+04 -2.09031e+03 -2.58937e+05 6.27018e+02 -1.44338e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47839e+04 -8.95539e+04 7.97778e+05 2.93235e+02 2.22523e+02 Constr. rmsd 2.92653e-06 DD step 23208999 vol min/aver 0.371 load imb.: force 11.2% pme mesh/force 1.068 Step Time 23209000 46418.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65888e+03 2.44289e+04 1.80372e+04 2.03883e+02 3.36884e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57637e+04 -2.29577e+03 -2.58965e+05 6.55858e+02 -1.44144e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50727e+04 -8.90710e+04 7.97869e+05 2.94781e+02 3.37866e+01 Constr. rmsd 2.92894e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23209999 vol min/aver 0.329! load imb.: force 12.0% pme mesh/force 1.078 Step Time 23210000 46420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46926e+03 2.43474e+04 1.80121e+04 1.52673e+02 3.49920e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56311e+04 -2.38107e+03 -2.58079e+05 6.02915e+02 -1.43745e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56846e+04 -8.80603e+04 7.97834e+05 2.98056e+02 2.54201e+02 Constr. rmsd 3.09525e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23210999 vol min/aver 0.338! load imb.: force 10.4% pme mesh/force 1.094 Step Time 23211000 46422.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65028e+03 2.43436e+04 1.78848e+04 1.67755e+02 3.36508e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57290e+04 -1.73308e+03 -2.59015e+05 6.53925e+02 -1.43954e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60029e+04 -8.79507e+04 7.97762e+05 2.99760e+02 -7.89826e+01 Constr. rmsd 3.04794e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23211999 vol min/aver 0.341! load imb.: force 10.6% pme mesh/force 1.119 Step Time 23212000 46424.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57131e+03 2.49325e+04 1.78476e+04 1.90537e+02 3.28950e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55841e+04 -2.23525e+03 -2.58053e+05 5.83603e+02 -1.43289e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59760e+04 -8.73128e+04 7.97592e+05 2.99616e+02 -2.21388e+02 Constr. rmsd 2.94759e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23212999 vol min/aver 0.302! load imb.: force 10.6% pme mesh/force 1.051 Step Time 23213000 46426.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.76816e+03 2.43067e+04 1.79383e+04 1.93960e+02 3.39325e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56581e+04 -2.25750e+03 -2.58255e+05 6.06279e+02 -1.43648e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56221e+04 -8.80258e+04 7.97868e+05 2.97721e+02 -5.38910e+02 Constr. rmsd 3.06413e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23213999 vol min/aver 0.317! load imb.: force 12.4% pme mesh/force 1.039 Step Time 23214000 46428.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29689e+03 2.44102e+04 1.78834e+04 1.78968e+02 3.47561e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59241e+04 -2.46086e+03 -2.58409e+05 6.25926e+02 -1.44075e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51979e+04 -8.88772e+04 7.98079e+05 2.95451e+02 2.72879e+02 Constr. rmsd 2.98290e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23214999 vol min/aver 0.358! load imb.: force 13.7% pme mesh/force 1.059 Step Time 23215000 46430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46726e+03 2.41612e+04 1.78293e+04 1.92251e+02 3.35271e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57399e+04 -2.34895e+03 -2.59039e+05 6.12379e+02 -1.45033e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54168e+04 -8.96163e+04 7.98014e+05 2.96623e+02 -9.26466e+01 Constr. rmsd 2.95615e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23215999 vol min/aver 0.346! load imb.: force 9.9% pme mesh/force 1.054 Step Time 23216000 46432.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40762e+03 2.43231e+04 1.79385e+04 2.13294e+02 3.41847e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55828e+04 -2.68253e+03 -2.58188e+05 5.81336e+02 -1.44406e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50146e+04 -8.93912e+04 7.97959e+05 2.94470e+02 -1.59421e+02 Constr. rmsd 3.03791e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23216999 vol min/aver 0.335! load imb.: force 12.3% pme mesh/force 1.068 Step Time 23217000 46434.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46305e+03 2.45052e+04 1.80282e+04 2.00875e+02 3.42207e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57179e+04 -1.59889e+03 -2.58874e+05 6.21295e+02 -1.43514e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56149e+04 -8.78990e+04 7.98135e+05 2.97683e+02 1.73818e+02 Constr. rmsd 2.94789e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23217999 vol min/aver 0.347! load imb.: force 11.0% pme mesh/force 1.080 Step Time 23218000 46436.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49190e+03 2.43655e+04 1.78315e+04 2.33500e+02 3.49941e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58861e+04 -2.27624e+03 -2.58566e+05 5.98441e+02 -1.43936e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56567e+04 -8.82791e+04 7.98078e+05 2.97907e+02 3.50186e+01 Constr. rmsd 3.04876e-06 DD step 23218999 vol min/aver 0.347 load imb.: force 9.7% pme mesh/force 1.060 Step Time 23219000 46438.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47452e+03 2.43933e+04 1.78856e+04 2.16978e+02 3.39090e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57690e+04 -1.76437e+03 -2.58392e+05 6.55679e+02 -1.43370e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54665e+04 -8.79040e+04 7.98104e+05 2.96888e+02 4.48088e+02 Constr. rmsd 3.01962e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23219999 vol min/aver 0.312! load imb.: force 11.9% pme mesh/force 1.087 Step Time 23220000 46440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39531e+03 2.43650e+04 1.79565e+04 1.75795e+02 3.58607e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59743e+04 -2.09487e+03 -2.58834e+05 6.41472e+02 -1.43834e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45891e+04 -8.92451e+04 7.98010e+05 2.92192e+02 4.02099e+02 Constr. rmsd 2.99008e-06 DD step 23220999 vol min/aver 0.327 load imb.: force 9.8% pme mesh/force 1.075 Step Time 23221000 46442.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40049e+03 2.39570e+04 1.77842e+04 1.56671e+02 3.50696e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60274e+04 -1.73987e+03 -2.59289e+05 6.84511e+02 -1.44512e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49324e+04 -8.95791e+04 7.98121e+05 2.94030e+02 2.44154e+02 Constr. rmsd 2.99734e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23221999 vol min/aver 0.353! load imb.: force 11.3% pme mesh/force 1.092 Step Time 23222000 46444.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48386e+03 2.43139e+04 1.78631e+04 1.99998e+02 3.46758e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58898e+04 -2.07323e+03 -2.59152e+05 6.21851e+02 -1.44386e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46855e+04 -8.97002e+04 7.98365e+05 2.92708e+02 9.10772e+01 Constr. rmsd 2.87131e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23222999 vol min/aver 0.347! load imb.: force 12.8% pme mesh/force 1.071 Step Time 23223000 46446.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31223e+03 2.42611e+04 1.80059e+04 2.44156e+02 3.48486e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59831e+04 -2.25441e+03 -2.59188e+05 5.93800e+02 -1.44558e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52461e+04 -8.93114e+04 7.98409e+05 2.95709e+02 1.94369e+02 Constr. rmsd 3.03729e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23223999 vol min/aver 0.350! load imb.: force 10.8% pme mesh/force 1.093 Step Time 23224000 46448.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42462e+03 2.39106e+04 1.80645e+04 1.98214e+02 3.45560e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59436e+04 -2.12324e+03 -2.59641e+05 5.84178e+02 -1.45183e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50824e+04 -9.01002e+04 7.98399e+05 2.94833e+02 -2.03285e+02 Constr. rmsd 3.02504e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23224999 vol min/aver 0.341! load imb.: force 9.2% pme mesh/force 1.070 Step Time 23225000 46450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47562e+03 2.42731e+04 1.77820e+04 1.55599e+02 3.50793e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61180e+04 -1.94851e+03 -2.60230e+05 6.33441e+02 -1.45233e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45796e+04 -9.06530e+04 7.98559e+05 2.92141e+02 -1.73077e+02 Constr. rmsd 2.90128e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23225999 vol min/aver 0.348! load imb.: force 10.3% pme mesh/force 1.121 Step Time 23226000 46452.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46685e+03 2.41407e+04 1.79597e+04 1.66347e+02 3.48533e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58922e+04 -8.64848e+02 -2.60221e+05 6.41676e+02 -1.44333e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53507e+04 -8.89824e+04 7.98441e+05 2.96269e+02 4.66294e+02 Constr. rmsd 2.89875e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23226999 vol min/aver 0.327! load imb.: force 11.0% pme mesh/force 1.065 Step Time 23227000 46454.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44231e+03 2.40642e+04 1.79854e+04 2.20772e+02 3.50958e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61116e+04 -2.23763e+03 -2.59223e+05 6.56871e+02 -1.44470e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51524e+04 -8.93175e+04 7.98251e+05 2.95208e+02 2.04033e+02 Constr. rmsd 3.00564e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23227999 vol min/aver 0.339! load imb.: force 12.0% pme mesh/force 1.083 Step Time 23228000 46456.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50484e+03 2.39066e+04 1.78504e+04 1.62666e+02 3.40522e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63398e+04 -2.22154e+03 -2.59998e+05 6.30055e+02 -1.45420e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50058e+04 -9.04141e+04 7.98445e+05 2.94422e+02 -1.29718e+02 Constr. rmsd 3.08464e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23228999 vol min/aver 0.353! load imb.: force 9.6% pme mesh/force 1.042 Step Time 23229000 46458.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35439e+03 2.44677e+04 1.77658e+04 1.18799e+02 3.52006e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62565e+04 -2.47202e+03 -2.59026e+05 6.26633e+02 -1.44388e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52384e+04 -8.91497e+04 7.98578e+05 2.95667e+02 4.99823e+02 Constr. rmsd 3.03536e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23229999 vol min/aver 0.357! load imb.: force 12.9% pme mesh/force 1.045 Step Time 23230000 46460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46988e+03 2.40717e+04 1.79007e+04 1.67814e+02 3.52269e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60004e+04 -1.95128e+03 -2.59563e+05 6.17678e+02 -1.44763e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52260e+04 -8.95373e+04 7.98639e+05 2.95601e+02 4.46780e+02 Constr. rmsd 3.07290e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23230999 vol min/aver 0.358! load imb.: force 10.8% pme mesh/force 1.055 Step Time 23231000 46462.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49232e+03 2.44914e+04 1.79360e+04 1.86248e+02 3.40418e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58898e+04 -2.38288e+03 -2.58394e+05 6.58019e+02 -1.43718e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54870e+04 -8.82314e+04 7.98652e+05 2.96998e+02 -3.03263e+02 Constr. rmsd 3.01886e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23231999 vol min/aver 0.352! load imb.: force 11.2% pme mesh/force 1.046 Step Time 23232000 46464.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57222e+03 2.43680e+04 1.79423e+04 1.64310e+02 3.44417e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60452e+04 -1.72450e+03 -2.59340e+05 6.31869e+02 -1.43896e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54321e+04 -8.84644e+04 7.98868e+05 2.96704e+02 5.51557e+02 Constr. rmsd 2.90339e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23232999 vol min/aver 0.343! load imb.: force 10.7% pme mesh/force 1.107 Step Time 23233000 46466.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52650e+03 2.47590e+04 1.81679e+04 1.79438e+02 3.46219e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59255e+04 -2.96065e+03 -2.57684e+05 6.37871e+02 -1.42986e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56181e+04 -8.73680e+04 7.98817e+05 2.97700e+02 5.66796e+01 Constr. rmsd 2.99945e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23233999 vol min/aver 0.348! load imb.: force 10.1% pme mesh/force 1.077 Step Time 23234000 46468.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30261e+03 2.43274e+04 1.81190e+04 1.80766e+02 3.55376e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58360e+04 -1.89655e+03 -2.59385e+05 6.44016e+02 -1.44318e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48803e+04 -8.94375e+04 7.98749e+05 2.93751e+02 4.28398e+02 Constr. rmsd 2.92556e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23234999 vol min/aver 0.359! load imb.: force 11.2% pme mesh/force 1.082 Step Time 23235000 46470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39724e+03 2.39471e+04 1.79401e+04 1.87528e+02 3.37822e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57134e+04 -2.72711e+03 -2.58074e+05 6.63726e+02 -1.44574e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48027e+04 -8.97713e+04 7.98761e+05 2.93336e+02 -6.32943e+02 Constr. rmsd 2.96366e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23235999 vol min/aver 0.347! load imb.: force 9.0% pme mesh/force 1.059 Step Time 23236000 46472.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35721e+03 2.43872e+04 1.77580e+04 2.09040e+02 3.43845e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59797e+04 -2.51443e+03 -2.59029e+05 6.70024e+02 -1.44744e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57702e+04 -8.89738e+04 7.98837e+05 2.98514e+02 1.09500e+02 Constr. rmsd 3.03364e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23236999 vol min/aver 0.331! load imb.: force 15.1% pme mesh/force 1.057 Step Time 23237000 46474.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33036e+03 2.41215e+04 1.78731e+04 1.51149e+02 3.47536e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58535e+04 -1.84305e+03 -2.59803e+05 6.41797e+02 -1.45199e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53510e+04 -8.98479e+04 7.98899e+05 2.96270e+02 4.67954e+02 Constr. rmsd 2.97425e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23237999 vol min/aver 0.339! load imb.: force 10.0% pme mesh/force 1.075 Step Time 23238000 46476.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44556e+03 2.38146e+04 1.78897e+04 2.11437e+02 3.58171e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58786e+04 -1.91918e+03 -2.58997e+05 6.54917e+02 -1.44440e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47028e+04 -8.97372e+04 7.98964e+05 2.92801e+02 7.70072e+02 Constr. rmsd 3.09505e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23238999 vol min/aver 0.355! load imb.: force 14.5% pme mesh/force 1.060 Step Time 23239000 46478.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46813e+03 2.41170e+04 1.79385e+04 1.56208e+02 3.48892e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57401e+04 -1.64425e+03 -2.59747e+05 6.35007e+02 -1.44847e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53744e+04 -8.94727e+04 7.99051e+05 2.96395e+02 2.28791e+02 Constr. rmsd 2.86543e-06 DD step 23239999 vol min/aver 0.351 load imb.: force 10.9% pme mesh/force 1.113 Step Time 23240000 46480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50891e+03 2.46002e+04 1.78994e+04 1.99770e+02 3.36591e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56660e+04 -2.46869e+03 -2.59378e+05 6.10753e+02 -1.44996e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48721e+04 -9.01240e+04 7.99153e+05 2.93707e+02 3.65379e+01 Constr. rmsd 2.85247e-06 DD step 23240999 vol min/aver 0.319 load imb.: force 15.6% pme mesh/force 1.048 Step Time 23241000 46482.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58246e+03 2.41667e+04 1.78952e+04 2.14661e+02 3.46691e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58332e+04 -2.20969e+03 -2.59348e+05 6.40267e+02 -1.44759e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47539e+04 -9.00047e+04 7.99093e+05 2.93074e+02 -1.56809e+02 Constr. rmsd 2.90603e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23241999 vol min/aver 0.339! load imb.: force 9.8% pme mesh/force 1.070 Step Time 23242000 46484.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44310e+03 2.43798e+04 1.78289e+04 1.72241e+02 3.35134e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57262e+04 -2.62767e+03 -2.59146e+05 6.45374e+02 -1.45226e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51926e+04 -9.00336e+04 7.99193e+05 2.95423e+02 -4.64964e+02 Constr. rmsd 3.02291e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23242999 vol min/aver 0.353! load imb.: force 10.4% pme mesh/force 1.085 Step Time 23243000 46486.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37823e+03 2.42647e+04 1.79113e+04 1.90331e+02 3.40419e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58554e+04 -1.47383e+03 -2.59775e+05 6.04031e+02 -1.44640e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50857e+04 -8.95546e+04 7.99106e+05 2.94850e+02 1.27836e+02 Constr. rmsd 2.95513e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23243999 vol min/aver 0.355! load imb.: force 10.5% pme mesh/force 1.048 Step Time 23244000 46488.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47049e+03 2.45589e+04 1.77788e+04 1.86122e+02 3.25844e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58397e+04 -1.35336e+03 -2.60180e+05 6.44314e+02 -1.44796e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51521e+04 -8.96443e+04 7.99128e+05 2.95206e+02 -2.13418e+02 Constr. rmsd 2.94842e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23244999 vol min/aver 0.355! load imb.: force 9.5% pme mesh/force 1.071 Step Time 23245000 46490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42649e+03 2.44781e+04 1.80001e+04 2.11467e+02 3.44774e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60493e+04 -2.14381e+03 -2.59178e+05 5.96996e+02 -1.44112e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56922e+04 -8.84195e+04 7.99067e+05 2.98097e+02 -3.39014e+02 Constr. rmsd 2.97053e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23245999 vol min/aver 0.358! load imb.: force 10.3% pme mesh/force 1.100 Step Time 23246000 46492.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32366e+03 2.40821e+04 1.79476e+04 2.10158e+02 3.40271e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57202e+04 -2.06725e+03 -2.59187e+05 6.44626e+02 -1.44923e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56168e+04 -8.93060e+04 7.99023e+05 2.97693e+02 -1.99066e+02 Constr. rmsd 2.93824e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23246999 vol min/aver 0.356! load imb.: force 13.2% pme mesh/force 1.075 Step Time 23247000 46494.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49078e+03 2.39388e+04 1.79132e+04 1.79962e+02 3.40922e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57266e+04 -1.92736e+03 -2.58359e+05 6.54097e+02 -1.43974e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55858e+04 -8.83878e+04 7.99105e+05 2.97527e+02 3.70288e+02 Constr. rmsd 3.12760e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23247999 vol min/aver 0.367! load imb.: force 10.3% pme mesh/force 1.072 Step Time 23248000 46496.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43561e+03 2.47941e+04 1.78516e+04 1.88786e+02 3.44872e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57315e+04 -2.00331e+03 -2.58682e+05 6.37718e+02 -1.43597e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50334e+04 -8.85637e+04 7.99270e+05 2.94570e+02 2.88938e+02 Constr. rmsd 2.95316e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23248999 vol min/aver 0.366! load imb.: force 9.6% pme mesh/force 1.087 Step Time 23249000 46498.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61654e+03 2.50649e+04 1.79062e+04 2.17456e+02 3.30658e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55980e+04 -1.26924e+03 -2.59075e+05 6.35503e+02 -1.42999e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53739e+04 -8.76253e+04 7.99247e+05 2.96393e+02 1.40393e+02 Constr. rmsd 2.94197e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23249999 vol min/aver 0.342! load imb.: force 8.7% pme mesh/force 1.061 Step Time 23250000 46500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49591e+03 2.46271e+04 1.77075e+04 1.77562e+02 3.49385e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58051e+04 -1.91856e+03 -2.58536e+05 6.72526e+02 -1.43475e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59996e+04 -8.74756e+04 7.99252e+05 2.99742e+02 -8.70205e+01 Constr. rmsd 3.04315e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23250999 vol min/aver 0.347! load imb.: force 10.1% pme mesh/force 1.102 Step Time 23251000 46502.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46519e+03 2.43796e+04 1.79339e+04 1.81418e+02 3.38841e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57391e+04 -2.08675e+03 -2.58448e+05 6.00642e+02 -1.43846e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50403e+04 -8.88058e+04 7.99177e+05 2.94607e+02 -6.43169e+02 Constr. rmsd 2.94589e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23251999 vol min/aver 0.332! load imb.: force 10.4% pme mesh/force 1.076 Step Time 23252000 46504.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52752e+03 2.39439e+04 1.77663e+04 1.58669e+02 3.36821e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58676e+04 -1.98868e+03 -2.59035e+05 6.32215e+02 -1.44759e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54393e+04 -8.93195e+04 7.99235e+05 2.96743e+02 -7.09694e+01 Constr. rmsd 2.98651e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23252999 vol min/aver 0.307! load imb.: force 8.0% pme mesh/force 1.082 Step Time 23253000 46506.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63792e+03 2.42214e+04 1.79026e+04 1.99261e+02 3.45022e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58485e+04 -2.05993e+03 -2.58788e+05 6.30682e+02 -1.43957e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48710e+04 -8.90862e+04 7.99377e+05 2.93701e+02 3.33898e+01 Constr. rmsd 3.08703e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23253999 vol min/aver 0.319! load imb.: force 11.7% pme mesh/force 1.074 Step Time 23254000 46508.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46435e+03 2.49083e+04 1.80410e+04 1.72510e+02 3.42859e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57597e+04 -2.29482e+03 -2.58190e+05 6.36438e+02 -1.43074e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49592e+04 -8.81152e+04 7.99368e+05 2.94173e+02 1.19485e+02 Constr. rmsd 2.82942e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23254999 vol min/aver 0.326! load imb.: force 9.0% pme mesh/force 1.071 Step Time 23255000 46510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49631e+03 2.46512e+04 1.79119e+04 2.05741e+02 3.41574e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59905e+04 -1.95516e+03 -2.58970e+05 6.49332e+02 -1.43605e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.40174e+04 -8.95873e+04 7.99443e+05 2.89132e+02 -2.98096e+02 Constr. rmsd 2.95208e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23255999 vol min/aver 0.350! load imb.: force 10.4% pme mesh/force 1.108 Step Time 23256000 46512.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50402e+03 2.46427e+04 1.78916e+04 2.03727e+02 3.32558e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57190e+04 -1.55766e+03 -2.59554e+05 6.35204e+02 -1.44189e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43406e+04 -8.98488e+04 7.99462e+05 2.90862e+02 -1.52043e+02 Constr. rmsd 3.08101e-06 DD step 23256999 vol min/aver 0.356 load imb.: force 8.5% pme mesh/force 1.137 Step Time 23257000 46514.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33762e+03 2.49270e+04 1.78307e+04 1.98467e+02 3.44480e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57318e+04 -1.45151e+03 -2.59838e+05 6.10811e+02 -1.44208e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56418e+04 -8.85664e+04 7.99415e+05 2.97827e+02 1.24520e+02 Constr. rmsd 3.09960e-06 DD step 23257999 vol min/aver 0.325 load imb.: force 14.0% pme mesh/force 1.083 Step Time 23258000 46516.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45552e+03 2.41523e+04 1.81345e+04 2.10417e+02 3.50044e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59651e+04 -2.05202e+03 -2.58666e+05 6.26184e+02 -1.43674e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54735e+04 -8.82003e+04 7.99367e+05 2.96926e+02 1.67447e+02 Constr. rmsd 3.01391e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23258999 vol min/aver 0.350! load imb.: force 9.4% pme mesh/force 1.099 Step Time 23259000 46518.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38383e+03 2.43232e+04 1.79741e+04 1.83495e+02 3.44792e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56758e+04 -1.86807e+03 -2.58432e+05 5.93771e+02 -1.43718e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49241e+04 -8.87942e+04 7.99553e+05 2.93986e+02 2.27580e+02 Constr. rmsd 2.96086e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23259999 vol min/aver 0.346! load imb.: force 10.6% pme mesh/force 1.098 Step Time 23260000 46520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41553e+03 2.41854e+04 1.79377e+04 2.11931e+02 3.39435e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56473e+04 -2.82548e+03 -2.57675e+05 6.18392e+02 -1.44090e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45167e+04 -8.95730e+04 7.99549e+05 2.91805e+02 -1.21432e+02 Constr. rmsd 2.92967e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23260999 vol min/aver 0.336! load imb.: force 9.9% pme mesh/force 1.081 Step Time 23261000 46522.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60861e+03 2.41030e+04 1.78365e+04 2.02196e+02 3.50422e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57787e+04 -2.06317e+03 -2.58232e+05 6.21431e+02 -1.43640e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54961e+04 -8.81443e+04 7.99574e+05 2.97047e+02 -2.77897e+02 Constr. rmsd 2.94804e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23261999 vol min/aver 0.339! load imb.: force 8.3% pme mesh/force 1.111 Step Time 23262000 46524.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56605e+03 2.40943e+04 1.78159e+04 1.37689e+02 3.40768e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58489e+04 -2.21594e+03 -2.58435e+05 6.22414e+02 -1.44158e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54577e+04 -8.87007e+04 7.99754e+05 2.96841e+02 -8.98067e+01 Constr. rmsd 2.93108e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23262999 vol min/aver 0.346! load imb.: force 10.4% pme mesh/force 1.084 Step Time 23263000 46526.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55184e+03 2.37961e+04 1.78687e+04 1.94006e+02 3.32448e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58412e+04 -1.73051e+03 -2.59739e+05 6.10685e+02 -1.45283e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50759e+04 -9.02067e+04 7.99770e+05 2.94798e+02 -4.96914e+01 Constr. rmsd 2.96465e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23263999 vol min/aver 0.344! load imb.: force 9.6% pme mesh/force 1.132 Step Time 23264000 46528.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55740e+03 2.40558e+04 1.79432e+04 1.89600e+02 3.39538e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57588e+04 -1.75355e+03 -2.59410e+05 5.92389e+02 -1.44671e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56165e+04 -8.90547e+04 7.99680e+05 2.97691e+02 -1.48387e+02 Constr. rmsd 3.12636e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23264999 vol min/aver 0.335! load imb.: force 10.9% pme mesh/force 1.081 Step Time 23265000 46530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51741e+03 2.44274e+04 1.79475e+04 1.60755e+02 3.43943e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57908e+04 -1.83899e+03 -2.58756e+05 6.34819e+02 -1.43677e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52301e+04 -8.84472e+04 7.99546e+05 2.95623e+02 3.96648e+02 Constr. rmsd 2.99710e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23265999 vol min/aver 0.344! load imb.: force 10.3% pme mesh/force 1.104 Step Time 23266000 46532.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57264e+03 2.45442e+04 1.79061e+04 2.19698e+02 3.43543e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57369e+04 -2.55060e+03 -2.57781e+05 6.29126e+02 -1.43287e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50305e+04 -8.82568e+04 7.99713e+05 2.94555e+02 1.64496e+02 Constr. rmsd 2.95970e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23266999 vol min/aver 0.321! load imb.: force 10.1% pme mesh/force 1.096 Step Time 23267000 46534.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63273e+03 2.44659e+04 1.80612e+04 1.54921e+02 3.38223e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57296e+04 -1.88469e+03 -2.59351e+05 6.40976e+02 -1.44168e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52816e+04 -8.88864e+04 7.99786e+05 2.95899e+02 -4.02997e+02 Constr. rmsd 3.07676e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23267999 vol min/aver 0.327! load imb.: force 7.7% pme mesh/force 1.123 Step Time 23268000 46536.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58101e+03 2.46401e+04 1.79867e+04 1.98621e+02 3.46856e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59305e+04 -2.58793e+03 -2.57599e+05 6.13088e+02 -1.42768e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50538e+04 -8.77146e+04 7.99986e+05 2.94680e+02 -1.00998e+02 Constr. rmsd 2.99690e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23268999 vol min/aver 0.340! load imb.: force 9.3% pme mesh/force 1.099 Step Time 23269000 46538.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61749e+03 2.41998e+04 1.79058e+04 1.67040e+02 3.47192e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58786e+04 -2.70367e+03 -2.58430e+05 6.04435e+02 -1.44288e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57740e+04 -8.85144e+04 7.99940e+05 2.98535e+02 -9.28893e+01 Constr. rmsd 3.02917e-06 DD step 23269999 vol min/aver 0.335 load imb.: force 10.0% pme mesh/force 1.120 Step Time 23270000 46540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42309e+03 2.42171e+04 1.78718e+04 2.01615e+02 3.41922e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59109e+04 -2.16452e+03 -2.58972e+05 6.51614e+02 -1.44441e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48589e+04 -8.95826e+04 7.99986e+05 2.93636e+02 -3.97441e+02 Constr. rmsd 2.81320e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23270999 vol min/aver 0.328! load imb.: force 18.6% pme mesh/force 1.091 Step Time 23271000 46542.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57264e+03 2.44799e+04 1.79684e+04 1.54025e+02 3.33905e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59326e+04 -1.29735e+03 -2.59885e+05 6.51460e+02 -1.44084e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53582e+04 -8.87261e+04 8.00052e+05 2.96309e+02 -2.85152e+02 Constr. rmsd 3.04814e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23271999 vol min/aver 0.343! load imb.: force 9.9% pme mesh/force 1.147 Step Time 23272000 46544.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70996e+03 2.44116e+04 1.79552e+04 2.02733e+02 3.42785e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58461e+04 -2.04774e+03 -2.58763e+05 5.89766e+02 -1.43668e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56829e+04 -8.79849e+04 8.00086e+05 2.98047e+02 1.00004e+02 Constr. rmsd 2.97169e-06 DD step 23272999 vol min/aver 0.336 load imb.: force 12.1% pme mesh/force 1.163 Step Time 23273000 46546.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47552e+03 2.46663e+04 1.78796e+04 1.77416e+02 3.44909e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57344e+04 -2.80151e+03 -2.57615e+05 6.23051e+02 -1.43411e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58549e+04 -8.75560e+04 8.00130e+05 2.98967e+02 -1.90320e+02 Constr. rmsd 2.96636e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23273999 vol min/aver 0.337! load imb.: force 12.0% pme mesh/force 1.113 Step Time 23274000 46548.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68264e+03 2.44229e+04 1.80054e+04 2.22546e+02 3.47010e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55214e+04 -1.78794e+03 -2.58806e+05 6.32634e+02 -1.43637e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58696e+04 -8.77670e+04 8.00162e+05 2.99046e+02 1.89197e+01 Constr. rmsd 3.11696e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23274999 vol min/aver 0.339! load imb.: force 11.9% pme mesh/force 1.099 Step Time 23275000 46550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53216e+03 2.45087e+04 1.80070e+04 1.88920e+02 3.38111e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54413e+04 -1.93886e+03 -2.59100e+05 6.38989e+02 -1.44341e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54435e+04 -8.88972e+04 8.00293e+05 2.96765e+02 -1.83064e+02 Constr. rmsd 3.03904e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23275999 vol min/aver 0.339! load imb.: force 13.7% pme mesh/force 1.071 Step Time 23276000 46552.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58774e+03 2.42925e+04 1.80869e+04 1.43856e+02 3.43884e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58413e+04 -2.31812e+03 -2.58863e+05 6.87017e+02 -1.44103e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54772e+04 -8.86263e+04 8.00407e+05 2.96946e+02 -1.80887e+02 Constr. rmsd 2.99072e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23276999 vol min/aver 0.336! load imb.: force 12.6% pme mesh/force 1.062 Step Time 23277000 46554.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40292e+03 2.41996e+04 1.79094e+04 1.44750e+02 3.45416e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58539e+04 -1.83196e+03 -2.59106e+05 6.04020e+02 -1.44369e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54500e+04 -8.89190e+04 8.00446e+05 2.96801e+02 3.44173e+02 Constr. rmsd 2.94324e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23277999 vol min/aver 0.344! load imb.: force 12.2% pme mesh/force 1.056 Step Time 23278000 46556.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49988e+03 2.40326e+04 1.79465e+04 2.10247e+02 3.39493e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60349e+04 -2.23449e+03 -2.58712e+05 6.21390e+02 -1.44206e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44801e+04 -8.97256e+04 8.00417e+05 2.91609e+02 -1.92218e+02 Constr. rmsd 3.03212e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23278999 vol min/aver 0.341! load imb.: force 12.3% pme mesh/force 1.044 Step Time 23279000 46558.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51596e+03 2.43325e+04 1.78671e+04 1.70985e+02 3.41254e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58364e+04 -1.72295e+03 -2.59462e+05 6.32442e+02 -1.44417e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51191e+04 -8.92980e+04 8.00545e+05 2.95029e+02 3.62805e+02 Constr. rmsd 3.00770e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23279999 vol min/aver 0.327! load imb.: force 10.9% pme mesh/force 1.107 Step Time 23280000 46560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61350e+03 2.47617e+04 1.80064e+04 1.93726e+02 3.45470e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59435e+04 -2.16847e+03 -2.58937e+05 6.23974e+02 -1.43508e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61962e+04 -8.73120e+04 8.00528e+05 3.00794e+02 1.13607e+02 Constr. rmsd 2.94329e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23280999 vol min/aver 0.305! load imb.: force 11.3% pme mesh/force 1.079 Step Time 23281000 46562.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65677e+03 2.42866e+04 1.79226e+04 1.81028e+02 3.37619e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60374e+04 -2.46474e+03 -2.58413e+05 6.55295e+02 -1.43762e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55092e+04 -8.82526e+04 8.00637e+05 2.97117e+02 -3.82990e+02 Constr. rmsd 3.00098e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23281999 vol min/aver 0.329! load imb.: force 12.8% pme mesh/force 1.100 Step Time 23282000 46564.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53147e+03 2.41938e+04 1.79584e+04 1.79232e+02 3.41926e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60686e+04 -2.42385e+03 -2.58255e+05 6.06159e+02 -1.43722e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57316e+04 -8.79908e+04 8.00695e+05 2.98308e+02 3.83752e+01 Constr. rmsd 2.85138e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23282999 vol min/aver 0.347! load imb.: force 13.6% pme mesh/force 1.134 Step Time 23283000 46566.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65893e+03 2.42263e+04 1.81500e+04 2.03352e+02 3.27068e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59240e+04 -1.86185e+03 -2.58913e+05 5.85926e+02 -1.43756e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61415e+04 -8.76140e+04 8.00687e+05 3.00502e+02 -2.58680e+02 Constr. rmsd 3.05490e-06 DD step 23283999 vol min/aver 0.336 load imb.: force 8.6% pme mesh/force 1.111 Step Time 23284000 46568.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38353e+03 2.43404e+04 1.78997e+04 1.90246e+02 3.45000e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61132e+04 -2.07737e+03 -2.59072e+05 5.98954e+02 -1.44174e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57585e+04 -8.84151e+04 8.00572e+05 2.98451e+02 5.99455e+02 Constr. rmsd 3.01752e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23284999 vol min/aver 0.333! load imb.: force 16.3% pme mesh/force 1.032 Step Time 23285000 46570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57020e+03 2.47875e+04 1.79652e+04 1.98121e+02 3.35911e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57962e+04 -2.61644e+03 -2.58178e+05 6.28988e+02 -1.43489e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55277e+04 -8.79612e+04 8.00562e+05 2.97216e+02 -2.23909e+02 Constr. rmsd 3.03167e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23285999 vol min/aver 0.313! load imb.: force 9.6% pme mesh/force 1.098 Step Time 23286000 46572.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57357e+03 2.45384e+04 1.80138e+04 1.82889e+02 3.41247e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61823e+04 -2.65545e+03 -2.57862e+05 6.18709e+02 -1.42995e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50300e+04 -8.79654e+04 8.00623e+05 2.94552e+02 -4.05420e+02 Constr. rmsd 3.00219e-06 DD step 23286999 vol min/aver 0.330 load imb.: force 10.0% pme mesh/force 1.100 Step Time 23287000 46574.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53386e+03 2.41120e+04 1.80737e+04 1.65920e+02 3.53271e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63910e+04 -1.81968e+03 -2.59108e+05 6.26967e+02 -1.43492e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53229e+04 -8.81688e+04 8.00719e+05 2.96120e+02 4.00399e+02 Constr. rmsd 2.96283e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23287999 vol min/aver 0.321! load imb.: force 12.3% pme mesh/force 1.132 Step Time 23288000 46576.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54048e+03 2.46767e+04 1.80610e+04 1.71351e+02 3.42761e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63906e+04 -2.24556e+03 -2.59119e+05 6.53813e+02 -1.43443e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54155e+04 -8.80279e+04 8.00696e+05 2.96616e+02 -1.71705e+02 Constr. rmsd 2.98342e-06 DD step 23288999 vol min/aver 0.278 load imb.: force 9.7% pme mesh/force 1.116 Step Time 23289000 46578.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46980e+03 2.46287e+04 1.77125e+04 2.00831e+02 3.31852e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62402e+04 -2.23272e+03 -2.58933e+05 6.19505e+02 -1.43976e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46711e+04 -8.93046e+04 8.00957e+05 2.92631e+02 -4.72070e+02 Constr. rmsd 3.08746e-06 DD step 23289999 vol min/aver 0.312 load imb.: force 11.3% pme mesh/force 1.045 Step Time 23290000 46580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53547e+03 2.41873e+04 1.79335e+04 1.53935e+02 3.43442e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60726e+04 -1.80777e+03 -2.59938e+05 6.25637e+02 -1.44803e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52663e+04 -8.95365e+04 8.00928e+05 2.95817e+02 1.27423e+02 Constr. rmsd 2.95228e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23290999 vol min/aver 0.306! load imb.: force 12.4% pme mesh/force 1.071 Step Time 23291000 46582.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47253e+03 2.41748e+04 1.78099e+04 1.65537e+02 3.36369e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61526e+04 -2.54333e+03 -2.58937e+05 5.87863e+02 -1.44753e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49590e+04 -8.97941e+04 8.00875e+05 2.94172e+02 -5.03152e+02 Constr. rmsd 3.14380e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23291999 vol min/aver 0.329! load imb.: force 7.4% pme mesh/force 1.087 Step Time 23292000 46584.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48214e+03 2.43034e+04 1.79348e+04 2.15223e+02 3.30333e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60190e+04 -1.93561e+03 -2.59274e+05 6.06343e+02 -1.44346e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49514e+04 -8.93943e+04 8.00893e+05 2.94132e+02 -3.11106e+02 Constr. rmsd 2.95006e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23292999 vol min/aver 0.322! load imb.: force 10.7% pme mesh/force 1.083 Step Time 23293000 46586.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36516e+03 2.38102e+04 1.80052e+04 1.51389e+02 3.41573e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59333e+04 -1.93134e+03 -2.59369e+05 6.25295e+02 -1.44994e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54631e+04 -8.95308e+04 8.01040e+05 2.96871e+02 8.06542e+02 Constr. rmsd 2.95009e-06 DD step 23293999 vol min/aver 0.331 load imb.: force 10.2% pme mesh/force 1.094 Step Time 23294000 46588.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67726e+03 2.39824e+04 1.78084e+04 1.85089e+02 3.44562e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59509e+04 -2.42616e+03 -2.58741e+05 5.82124e+02 -1.44536e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42009e+04 -9.03348e+04 8.01056e+05 2.90114e+02 -2.27620e+02 Constr. rmsd 3.01291e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23294999 vol min/aver 0.312! load imb.: force 17.5% pme mesh/force 1.055 Step Time 23295000 46590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53196e+03 2.47163e+04 1.79761e+04 2.25131e+02 3.34418e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58874e+04 -2.22258e+03 -2.59110e+05 5.90627e+02 -1.44061e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54197e+04 -8.86410e+04 8.01143e+05 2.96638e+02 -3.35240e+02 Constr. rmsd 2.96327e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23295999 vol min/aver 0.328! load imb.: force 9.6% pme mesh/force 1.066 Step Time 23296000 46592.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46988e+03 2.43094e+04 1.80888e+04 1.78402e+02 3.47320e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59081e+04 -1.79635e+03 -2.58718e+05 6.53931e+02 -1.43432e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53404e+04 -8.80920e+04 8.01042e+05 2.96213e+02 -3.56786e+01 Constr. rmsd 3.00196e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23296999 vol min/aver 0.324! load imb.: force 9.8% pme mesh/force 1.060 Step Time 23297000 46594.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53185e+03 2.46139e+04 1.80025e+04 1.97098e+02 3.46518e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58926e+04 -1.85502e+03 -2.58790e+05 6.28720e+02 -1.43313e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56167e+04 -8.76961e+04 8.00982e+05 2.97693e+02 2.50389e+02 Constr. rmsd 3.00274e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23297999 vol min/aver 0.304! load imb.: force 13.0% pme mesh/force 1.049 Step Time 23298000 46596.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56564e+03 2.37395e+04 1.80495e+04 1.90816e+02 3.52404e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60408e+04 -2.15941e+03 -2.58723e+05 5.79735e+02 -1.44193e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52685e+04 -8.89240e+04 8.01132e+05 2.95829e+02 4.85683e+02 Constr. rmsd 3.01751e-06 DD step 23298999 vol min/aver 0.333 load imb.: force 7.9% pme mesh/force 1.123 Step Time 23299000 46598.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48432e+03 2.42464e+04 1.81122e+04 1.69166e+02 3.41908e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58866e+04 -2.15466e+03 -2.58929e+05 5.95618e+02 -1.44170e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53417e+04 -8.88286e+04 8.01066e+05 2.96221e+02 -2.58564e+02 Constr. rmsd 3.14843e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23299999 vol min/aver 0.327! load imb.: force 14.5% pme mesh/force 1.120 Step Time 23300000 46600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34481e+03 2.41246e+04 1.82546e+04 1.75054e+02 3.45329e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57260e+04 -1.54632e+03 -2.59465e+05 6.33592e+02 -1.44300e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53532e+04 -8.89465e+04 8.01191e+05 2.96282e+02 1.91316e+02 Constr. rmsd 2.97409e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23300999 vol min/aver 0.331! load imb.: force 12.6% pme mesh/force 1.129 Step Time 23301000 46602.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70643e+03 2.42931e+04 1.81850e+04 1.87423e+02 3.46833e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56474e+04 -1.75410e+03 -2.58464e+05 6.73007e+02 -1.43057e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58067e+04 -8.72504e+04 8.01177e+05 2.98710e+02 3.64933e+00 Constr. rmsd 2.93370e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23301999 vol min/aver 0.320! load imb.: force 9.3% pme mesh/force 1.120 Step Time 23302000 46604.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22360e+03 2.44514e+04 1.79076e+04 1.94796e+02 3.46540e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58815e+04 -2.47424e+03 -2.57995e+05 6.51468e+02 -1.43693e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54830e+04 -8.82103e+04 8.01138e+05 2.96977e+02 1.17909e+02 Constr. rmsd 2.97339e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23302999 vol min/aver 0.333! load imb.: force 10.0% pme mesh/force 1.083 Step Time 23303000 46606.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52384e+03 2.43512e+04 1.79883e+04 1.84036e+02 3.38407e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57889e+04 -2.44412e+03 -2.58201e+05 5.89513e+02 -1.43835e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59127e+04 -8.79228e+04 8.01395e+05 2.99277e+02 -6.02299e+01 Constr. rmsd 2.90026e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23303999 vol min/aver 0.319! load imb.: force 9.8% pme mesh/force 1.098 Step Time 23304000 46608.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41384e+03 2.38833e+04 1.82531e+04 1.83165e+02 3.47571e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58457e+04 -2.51045e+03 -2.58006e+05 5.99855e+02 -1.43862e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55279e+04 -8.83337e+04 8.01527e+05 2.97217e+02 -3.40816e+01 Constr. rmsd 3.00999e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23304999 vol min/aver 0.304! load imb.: force 11.6% pme mesh/force 1.111 Step Time 23305000 46610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22604e+03 2.41366e+04 1.82174e+04 1.88166e+02 3.37140e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57486e+04 -2.56081e+03 -2.57976e+05 5.83026e+02 -1.44066e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50000e+04 -8.90660e+04 8.01566e+05 2.94391e+02 1.60836e+02 Constr. rmsd 3.08477e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23305999 vol min/aver 0.317! load imb.: force 11.0% pme mesh/force 1.085 Step Time 23306000 46612.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38179e+03 2.48957e+04 1.80397e+04 1.86723e+02 3.40939e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57836e+04 -3.13082e+03 -2.57538e+05 6.20413e+02 -1.43351e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51390e+04 -8.82120e+04 8.01754e+05 2.95136e+02 -2.47477e+01 Constr. rmsd 2.93457e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23306999 vol min/aver 0.337! load imb.: force 8.5% pme mesh/force 1.102 Step Time 23307000 46614.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42399e+03 2.45709e+04 1.79585e+04 1.50087e+02 3.50139e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56141e+04 -2.52027e+03 -2.58587e+05 6.22854e+02 -1.44266e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52748e+04 -8.89912e+04 8.01809e+05 2.95862e+02 2.56548e+02 Constr. rmsd 3.01575e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23307999 vol min/aver 0.309! load imb.: force 8.8% pme mesh/force 1.090 Step Time 23308000 46616.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45854e+03 2.43717e+04 1.80398e+04 1.63410e+02 3.44900e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58445e+04 -2.37123e+03 -2.59089e+05 5.93509e+02 -1.44540e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55287e+04 -8.90114e+04 8.01988e+05 2.97221e+02 -5.42050e+01 Constr. rmsd 3.05999e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23308999 vol min/aver 0.316! load imb.: force 11.1% pme mesh/force 1.075 Step Time 23309000 46618.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41974e+03 2.45593e+04 1.81036e+04 1.81883e+02 3.59441e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59478e+04 -1.99480e+03 -2.59323e+05 5.97291e+02 -1.43914e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58338e+04 -8.80797e+04 8.02001e+05 2.98855e+02 8.21173e+02 Constr. rmsd 2.87749e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23309999 vol min/aver 0.327! load imb.: force 10.6% pme mesh/force 1.057 Step Time 23310000 46620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64551e+03 2.44324e+04 1.81099e+04 2.08011e+02 3.48131e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58552e+04 -1.97404e+03 -2.59464e+05 5.93985e+02 -1.44111e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56605e+04 -8.84509e+04 8.01953e+05 2.97927e+02 1.72552e+02 Constr. rmsd 3.03880e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23310999 vol min/aver 0.339! load imb.: force 9.3% pme mesh/force 1.104 Step Time 23311000 46622.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51054e+03 2.47221e+04 1.81270e+04 1.48466e+02 3.49723e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60768e+04 -2.91432e+03 -2.57881e+05 6.29051e+02 -1.43085e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54225e+04 -8.76622e+04 8.01914e+05 2.96653e+02 1.43178e+01 Constr. rmsd 3.01466e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23311999 vol min/aver 0.341! load imb.: force 8.9% pme mesh/force 1.055 Step Time 23312000 46624.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43062e+03 2.44117e+04 1.80265e+04 1.75169e+02 3.51623e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61186e+04 -2.85539e+03 -2.58258e+05 6.26777e+02 -1.43808e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52381e+04 -8.85697e+04 8.01923e+05 2.95666e+02 -1.14209e+01 Constr. rmsd 3.10173e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23312999 vol min/aver 0.313! load imb.: force 10.7% pme mesh/force 1.078 Step Time 23313000 46626.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53781e+03 2.42476e+04 1.79215e+04 1.92029e+02 3.46595e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61615e+04 -2.49743e+03 -2.59534e+05 6.43729e+02 -1.44861e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55872e+04 -8.92743e+04 8.01818e+05 2.97534e+02 -4.83327e+02 Constr. rmsd 2.93059e-06 DD step 23313999 vol min/aver 0.310 load imb.: force 10.4% pme mesh/force 1.067 Step Time 23314000 46628.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55572e+03 2.42059e+04 1.78726e+04 1.71898e+02 3.47886e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61743e+04 -1.55328e+03 -2.60186e+05 6.28646e+02 -1.44652e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48974e+04 -8.97544e+04 8.01914e+05 2.93843e+02 2.79021e+02 Constr. rmsd 2.99561e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23314999 vol min/aver 0.315! load imb.: force 9.8% pme mesh/force 1.073 Step Time 23315000 46630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37820e+03 2.44531e+04 1.78313e+04 1.60029e+02 3.42805e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60246e+04 -2.30772e+03 -2.58666e+05 6.07807e+02 -1.44091e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49724e+04 -8.91183e+04 8.01948e+05 2.94244e+02 -1.16847e+02 Constr. rmsd 2.93533e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23315999 vol min/aver 0.316! load imb.: force 10.4% pme mesh/force 1.065 Step Time 23316000 46632.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53396e+03 2.45718e+04 1.78832e+04 1.89462e+02 3.32615e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59790e+04 -2.51639e+03 -2.58527e+05 6.45195e+02 -1.43914e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50348e+04 -8.88796e+04 8.01960e+05 2.94578e+02 -1.07255e+02 Constr. rmsd 2.95684e-06 DD step 23316999 vol min/aver 0.337 load imb.: force 11.5% pme mesh/force 1.067 Step Time 23317000 46634.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68348e+03 2.44385e+04 1.80577e+04 1.32862e+02 3.41735e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59645e+04 -2.09673e+03 -2.59002e+05 6.31917e+02 -1.43772e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48018e+04 -8.89707e+04 8.02031e+05 2.93331e+02 3.62203e+02 Constr. rmsd 2.87272e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23317999 vol min/aver 0.341! load imb.: force 9.4% pme mesh/force 1.074 Step Time 23318000 46636.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58981e+03 2.45741e+04 1.80190e+04 1.89272e+02 3.55526e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58948e+04 -2.01861e+03 -2.59482e+05 6.07882e+02 -1.44070e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52574e+04 -8.88129e+04 8.02220e+05 2.95769e+02 3.13378e+02 Constr. rmsd 2.95269e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23318999 vol min/aver 0.309! load imb.: force 11.1% pme mesh/force 1.085 Step Time 23319000 46638.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38142e+03 2.42352e+04 1.77927e+04 2.04893e+02 3.39475e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61541e+04 -2.12736e+03 -2.59727e+05 6.48561e+02 -1.45043e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49154e+04 -9.01274e+04 8.02272e+05 2.93939e+02 7.48666e+01 Constr. rmsd 3.02124e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23319999 vol min/aver 0.320! load imb.: force 9.8% pme mesh/force 1.078 Step Time 23320000 46640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34302e+03 2.41081e+04 1.79796e+04 2.25644e+02 3.52417e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60253e+04 -2.65878e+03 -2.59103e+05 6.22010e+02 -1.44934e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55586e+04 -8.93750e+04 8.02196e+05 2.97382e+02 1.45489e+02 Constr. rmsd 3.01568e-06 DD step 23320999 vol min/aver 0.320 load imb.: force 9.7% pme mesh/force 1.073 Step Time 23321000 46642.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39320e+03 2.40028e+04 1.78494e+04 1.78875e+02 3.43897e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58672e+04 -2.79778e+03 -2.58217e+05 5.99434e+02 -1.44685e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50310e+04 -8.96542e+04 8.02084e+05 2.94558e+02 -2.85979e+02 Constr. rmsd 2.94944e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23321999 vol min/aver 0.312! load imb.: force 12.8% pme mesh/force 1.104 Step Time 23322000 46644.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40786e+03 2.42446e+04 1.77977e+04 1.75636e+02 3.35619e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59358e+04 -2.42484e+03 -2.59282e+05 6.17722e+02 -1.45171e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51292e+04 -9.00422e+04 8.02306e+05 2.95083e+02 -1.38959e+02 Constr. rmsd 3.13324e-06 DD step 23322999 vol min/aver 0.310 load imb.: force 12.0% pme mesh/force 1.103 Step Time 23323000 46646.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51227e+03 2.46742e+04 1.79659e+04 2.13833e+02 3.46268e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60834e+04 -1.86914e+03 -2.59770e+05 5.96428e+02 -1.44130e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45109e+04 -8.96196e+04 8.02359e+05 2.91774e+02 2.31623e+02 Constr. rmsd 2.79578e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23323999 vol min/aver 0.329! load imb.: force 7.9% pme mesh/force 1.099 Step Time 23324000 46648.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43277e+03 2.38224e+04 1.79743e+04 2.02923e+02 3.48829e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61718e+04 -2.75059e+03 -2.57772e+05 6.55777e+02 -1.43774e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52880e+04 -8.84861e+04 8.02186e+05 2.95933e+02 -4.20907e+02 Constr. rmsd 3.07095e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23324999 vol min/aver 0.322! load imb.: force 9.2% pme mesh/force 1.078 Step Time 23325000 46650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57208e+03 2.42680e+04 1.79805e+04 2.09700e+02 3.39382e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59693e+04 -2.27659e+03 -2.59705e+05 6.05151e+02 -1.44983e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51341e+04 -8.98489e+04 8.02348e+05 2.95109e+02 -1.49363e+01 Constr. rmsd 3.09363e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23325999 vol min/aver 0.323! load imb.: force 10.9% pme mesh/force 1.081 Step Time 23326000 46652.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45190e+03 2.43688e+04 1.77619e+04 1.75189e+02 3.48356e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61159e+04 -1.91341e+03 -2.59474e+05 6.11329e+02 -1.44418e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43748e+04 -9.00435e+04 8.02382e+05 2.91045e+02 1.18134e+02 Constr. rmsd 2.88684e-06 DD step 23326999 vol min/aver 0.345 load imb.: force 11.1% pme mesh/force 1.106 Step Time 23327000 46654.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64052e+03 2.40184e+04 1.78215e+04 1.83187e+02 3.45041e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61704e+04 -1.92565e+03 -2.59965e+05 6.04855e+02 -1.45001e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53499e+04 -8.96515e+04 8.02277e+05 2.96265e+02 -2.39151e+02 Constr. rmsd 2.79134e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23327999 vol min/aver 0.326! load imb.: force 8.3% pme mesh/force 1.104 Step Time 23328000 46656.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50819e+03 2.45065e+04 1.78809e+04 1.84798e+02 3.55096e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58684e+04 -1.56895e+03 -2.59669e+05 6.13412e+02 -1.44125e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50745e+04 -8.90504e+04 8.02410e+05 2.94790e+02 4.54578e+02 Constr. rmsd 2.96827e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23328999 vol min/aver 0.324! load imb.: force 10.9% pme mesh/force 1.091 Step Time 23329000 46658.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45859e+03 2.44197e+04 1.78685e+04 2.09329e+02 3.52708e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59259e+04 -2.64619e+03 -2.58733e+05 6.22856e+02 -1.44347e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55532e+04 -8.87942e+04 8.02304e+05 2.97353e+02 3.68608e+02 Constr. rmsd 3.17829e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23329999 vol min/aver 0.308! load imb.: force 12.3% pme mesh/force 1.068 Step Time 23330000 46660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43443e+03 2.39907e+04 1.79016e+04 2.07538e+02 3.47872e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59760e+04 -1.80526e+03 -2.60246e+05 6.47433e+02 -1.45415e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54876e+04 -8.99273e+04 8.02362e+05 2.97002e+02 3.03913e+02 Constr. rmsd 3.02890e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23330999 vol min/aver 0.322! load imb.: force 10.1% pme mesh/force 1.100 Step Time 23331000 46662.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45883e+03 2.40029e+04 1.79335e+04 2.06518e+02 3.39082e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60133e+04 -2.22237e+03 -2.59674e+05 6.42503e+02 -1.45248e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46401e+04 -9.06075e+04 8.02511e+05 2.92465e+02 -3.77978e+02 Constr. rmsd 2.94056e-06 DD step 23331999 vol min/aver 0.342 load imb.: force 10.1% pme mesh/force 1.093 Step Time 23332000 46664.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55928e+03 2.42092e+04 1.78794e+04 1.97715e+02 3.43535e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61150e+04 -2.09416e+03 -2.58881e+05 6.24247e+02 -1.43955e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56243e+04 -8.83311e+04 8.02533e+05 2.97733e+02 2.28422e+02 Constr. rmsd 3.03863e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23332999 vol min/aver 0.333! load imb.: force 14.0% pme mesh/force 1.052 Step Time 23333000 46666.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44052e+03 2.44623e+04 1.78117e+04 2.20035e+02 3.44184e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61580e+04 -2.28272e+03 -2.59193e+05 6.40194e+02 -1.44301e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54064e+04 -8.88946e+04 8.02598e+05 2.96567e+02 -7.92951e+01 Constr. rmsd 3.06436e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23333999 vol min/aver 0.349! load imb.: force 10.3% pme mesh/force 1.057 Step Time 23334000 46668.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45536e+03 2.46970e+04 1.80008e+04 1.74303e+02 3.48101e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60328e+04 -2.31845e+03 -2.59233e+05 5.92459e+02 -1.44117e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58138e+04 -8.83036e+04 8.02612e+05 2.98747e+02 1.79085e+02 Constr. rmsd 3.07749e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23334999 vol min/aver 0.348! load imb.: force 11.2% pme mesh/force 1.075 Step Time 23335000 46670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48741e+03 2.44732e+04 1.80670e+04 1.78806e+02 3.51940e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60189e+04 -2.27160e+03 -2.58795e+05 6.17823e+02 -1.43704e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50075e+04 -8.86961e+04 8.02628e+05 2.94432e+02 5.36230e+02 Constr. rmsd 3.10361e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23335999 vol min/aver 0.364! load imb.: force 10.3% pme mesh/force 1.064 Step Time 23336000 46672.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35881e+03 2.41241e+04 1.79036e+04 2.00355e+02 3.39196e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60440e+04 -2.02803e+03 -2.59530e+05 6.41211e+02 -1.44894e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53371e+04 -8.95569e+04 8.02706e+05 2.96196e+02 7.71386e+01 Constr. rmsd 2.92216e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23336999 vol min/aver 0.367! load imb.: force 12.3% pme mesh/force 1.094 Step Time 23337000 46674.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61044e+03 2.45031e+04 1.79132e+04 1.45931e+02 3.43477e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61830e+04 -2.26004e+03 -2.59233e+05 6.18962e+02 -1.44083e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47350e+04 -8.93483e+04 8.02779e+05 2.92973e+02 -1.43421e+01 Constr. rmsd 2.96518e-06 DD step 23337999 vol min/aver 0.345 load imb.: force 11.4% pme mesh/force 1.100 Step Time 23338000 46676.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58219e+03 2.41511e+04 1.78759e+04 1.77086e+02 3.38895e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61454e+04 -2.77829e+03 -2.59357e+05 6.32909e+02 -1.45182e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52944e+04 -8.98877e+04 8.02818e+05 2.95968e+02 1.63433e+02 Constr. rmsd 2.99661e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23338999 vol min/aver 0.327! load imb.: force 10.4% pme mesh/force 1.082 Step Time 23339000 46678.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40628e+03 2.41687e+04 1.78370e+04 1.62285e+02 3.36216e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62190e+04 -2.64159e+03 -2.59509e+05 6.44724e+02 -1.45351e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47774e+04 -9.05734e+04 8.02735e+05 2.93200e+02 -3.06401e+02 Constr. rmsd 3.13630e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23339999 vol min/aver 0.334! load imb.: force 8.8% pme mesh/force 1.088 Step Time 23340000 46680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36434e+03 2.43104e+04 1.77714e+04 1.78118e+02 3.39161e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60273e+04 -2.48805e+03 -2.59142e+05 6.06560e+02 -1.44980e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54159e+04 -8.95641e+04 8.02732e+05 2.96618e+02 -8.48839e+01 Constr. rmsd 3.14887e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23340999 vol min/aver 0.351! load imb.: force 10.3% pme mesh/force 1.119 Step Time 23341000 46682.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44418e+03 2.43798e+04 1.79311e+04 1.84244e+02 3.39647e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62829e+04 -1.99282e+03 -2.60320e+05 6.54795e+02 -1.45039e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56425e+04 -8.93970e+04 8.02847e+05 2.97830e+02 -5.09575e+01 Constr. rmsd 2.91125e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23341999 vol min/aver 0.331! load imb.: force 10.2% pme mesh/force 1.081 Step Time 23342000 46684.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49236e+03 2.46232e+04 1.78197e+04 1.79957e+02 3.46043e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62826e+04 -2.26909e+03 -2.59273e+05 6.44918e+02 -1.44039e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48266e+04 -8.92123e+04 8.02787e+05 2.93463e+02 3.73725e+01 Constr. rmsd 3.04386e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23342999 vol min/aver 0.353! load imb.: force 7.4% pme mesh/force 1.113 Step Time 23343000 46686.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44072e+03 2.43203e+04 1.77326e+04 2.23392e+02 3.33428e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61776e+04 -2.14666e+03 -2.58919e+05 6.52994e+02 -1.44184e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59614e+04 -8.82228e+04 8.02759e+05 2.99538e+02 1.75752e+02 Constr. rmsd 3.10403e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23343999 vol min/aver 0.316! load imb.: force 10.7% pme mesh/force 1.097 Step Time 23344000 46688.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44703e+03 2.44874e+04 1.79017e+04 2.26268e+02 3.54979e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62660e+04 -1.64832e+03 -2.59230e+05 6.20048e+02 -1.43380e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49322e+04 -8.84482e+04 8.02882e+05 2.94029e+02 4.27375e+02 Constr. rmsd 3.05580e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23344999 vol min/aver 0.338! load imb.: force 11.8% pme mesh/force 1.077 Step Time 23345000 46690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42171e+03 2.42788e+04 1.80215e+04 2.00673e+02 3.48877e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60068e+04 -2.08678e+03 -2.59321e+05 6.35463e+02 -1.44354e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53536e+04 -8.90008e+04 8.02964e+05 2.96284e+02 -1.44328e+02 Constr. rmsd 3.01503e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23345999 vol min/aver 0.337! load imb.: force 11.5% pme mesh/force 1.068 Step Time 23346000 46692.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42911e+03 2.42262e+04 1.78235e+04 1.88467e+02 3.49663e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60438e+04 -2.60252e+03 -2.58931e+05 6.27473e+02 -1.44698e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51904e+04 -8.95079e+04 8.03124e+05 2.95411e+02 -2.96909e+00 Constr. rmsd 2.96694e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23346999 vol min/aver 0.327! load imb.: force 11.6% pme mesh/force 1.096 Step Time 23347000 46694.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53812e+03 2.43080e+04 1.77884e+04 1.61142e+02 3.51570e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62071e+04 -2.75424e+03 -2.58468e+05 6.12448e+02 -1.44091e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49689e+04 -8.91221e+04 8.03176e+05 2.94225e+02 2.14098e+02 Constr. rmsd 2.80478e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23347999 vol min/aver 0.342! load imb.: force 11.3% pme mesh/force 1.068 Step Time 23348000 46696.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47168e+03 2.46322e+04 1.78524e+04 1.87960e+02 3.41067e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61275e+04 -2.51948e+03 -2.58642e+05 5.96192e+02 -1.43883e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59960e+04 -8.78869e+04 8.03074e+05 2.99723e+02 -1.16173e+02 Constr. rmsd 3.09080e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23348999 vol min/aver 0.309! load imb.: force 9.9% pme mesh/force 1.057 Step Time 23349000 46698.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67281e+03 2.44017e+04 1.76576e+04 1.91684e+02 3.45332e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61043e+04 -2.65712e+03 -2.58134e+05 6.77939e+02 -1.43632e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57531e+04 -8.78785e+04 8.03194e+05 2.98422e+02 -2.01879e+02 Constr. rmsd 3.11932e-06 DD step 23349999 vol min/aver 0.341 load imb.: force 9.2% pme mesh/force 1.099 Step Time 23350000 46700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51714e+03 2.47090e+04 1.78337e+04 1.80400e+02 3.27879e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59369e+04 -2.71933e+03 -2.58010e+05 6.15884e+02 -1.43658e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57995e+04 -8.78585e+04 8.03336e+05 2.98671e+02 -1.89346e+02 Constr. rmsd 3.06407e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23350999 vol min/aver 0.338! load imb.: force 10.4% pme mesh/force 1.055 Step Time 23351000 46702.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52180e+03 2.42611e+04 1.77899e+04 1.87747e+02 3.45531e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60398e+04 -2.02571e+03 -2.58892e+05 6.16002e+02 -1.44046e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50254e+04 -8.90208e+04 8.03326e+05 2.94527e+02 6.56128e+02 Constr. rmsd 2.98791e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23351999 vol min/aver 0.348! load imb.: force 12.6% pme mesh/force 1.076 Step Time 23352000 46704.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43904e+03 2.42763e+04 1.78094e+04 1.74424e+02 3.33832e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58801e+04 -2.19000e+03 -2.59187e+05 6.35676e+02 -1.44824e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51699e+04 -8.96540e+04 8.03369e+05 2.95301e+02 -7.37932e+01 Constr. rmsd 2.93920e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23352999 vol min/aver 0.335! load imb.: force 10.0% pme mesh/force 1.076 Step Time 23353000 46706.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62539e+03 2.38538e+04 1.77396e+04 1.89816e+02 3.35376e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61090e+04 -2.79101e+03 -2.59025e+05 6.11854e+02 -1.45333e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58840e+04 -8.94493e+04 8.03345e+05 2.99123e+02 -2.03723e+02 Constr. rmsd 2.98477e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23353999 vol min/aver 0.328! load imb.: force 13.6% pme mesh/force 1.027 Step Time 23354000 46708.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32771e+03 2.46901e+04 1.78079e+04 1.83460e+02 3.32220e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58265e+04 -2.48635e+03 -2.58692e+05 5.99984e+02 -1.44420e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53375e+04 -8.90830e+04 8.03366e+05 2.96198e+02 -2.03525e+02 Constr. rmsd 2.95679e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23354999 vol min/aver 0.351! load imb.: force 10.0% pme mesh/force 1.062 Step Time 23355000 46710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47741e+03 2.46726e+04 1.78643e+04 1.96859e+02 3.29892e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60339e+04 -1.82442e+03 -2.59457e+05 6.60306e+02 -1.44077e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58507e+04 -8.82268e+04 8.03513e+05 2.98945e+02 -4.54070e+00 Constr. rmsd 3.06760e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23355999 vol min/aver 0.322! load imb.: force 10.2% pme mesh/force 1.079 Step Time 23356000 46712.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39267e+03 2.44434e+04 1.77272e+04 2.00038e+02 3.43848e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59722e+04 -2.46864e+03 -2.59120e+05 6.01472e+02 -1.44813e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48814e+04 -8.99317e+04 8.03536e+05 2.93757e+02 4.31176e+01 Constr. rmsd 3.00411e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23356999 vol min/aver 0.318! load imb.: force 10.3% pme mesh/force 1.078 Step Time 23357000 46714.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58765e+03 2.39173e+04 1.78897e+04 2.43122e+02 3.41361e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58774e+04 -2.67918e+03 -2.59098e+05 6.39522e+02 -1.45209e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48267e+04 -9.03825e+04 8.03559e+05 2.93464e+02 -2.51822e+02 Constr. rmsd 2.92913e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23357999 vol min/aver 0.327! load imb.: force 12.6% pme mesh/force 1.060 Step Time 23358000 46716.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50917e+03 2.43916e+04 1.78487e+04 1.84305e+02 3.39997e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57154e+04 -2.46223e+03 -2.59070e+05 5.85972e+02 -1.44897e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45743e+04 -9.03229e+04 8.03511e+05 2.92113e+02 -2.61316e+02 Constr. rmsd 2.88218e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23358999 vol min/aver 0.311! load imb.: force 7.6% pme mesh/force 1.091 Step Time 23359000 46718.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54271e+03 2.41649e+04 1.79149e+04 1.80095e+02 3.35639e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59996e+04 -2.14067e+03 -2.59711e+05 6.30811e+02 -1.45063e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47762e+04 -9.02863e+04 8.03487e+05 2.93194e+02 -2.97857e+02 Constr. rmsd 3.03827e-06 DD step 23359999 vol min/aver 0.320 load imb.: force 11.1% pme mesh/force 1.074 Step Time 23360000 46720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43086e+03 2.42308e+04 1.80228e+04 2.03487e+02 3.37332e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57225e+04 -2.14342e+03 -2.58835e+05 6.34966e+02 -1.44360e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48448e+04 -8.95152e+04 8.03630e+05 2.93561e+02 5.20756e+01 Constr. rmsd 2.99383e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23360999 vol min/aver 0.325! load imb.: force 7.9% pme mesh/force 1.091 Step Time 23361000 46722.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50039e+03 2.42480e+04 1.79245e+04 1.64120e+02 3.39946e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59269e+04 -2.61150e+03 -2.58546e+05 6.32069e+02 -1.44362e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51663e+04 -8.91955e+04 8.03604e+05 2.95281e+02 -1.62180e+02 Constr. rmsd 2.90285e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23361999 vol min/aver 0.321! load imb.: force 8.9% pme mesh/force 1.088 Step Time 23362000 46724.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43302e+03 2.41609e+04 1.81557e+04 1.73814e+02 3.39146e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56606e+04 -2.38837e+03 -2.58560e+05 6.07773e+02 -1.44365e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54581e+04 -8.89069e+04 8.03642e+05 2.96844e+02 5.12865e+01 Constr. rmsd 3.03405e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23362999 vol min/aver 0.309! load imb.: force 11.8% pme mesh/force 1.101 Step Time 23363000 46726.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46328e+03 2.41601e+04 1.77864e+04 1.73524e+02 3.34506e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58720e+04 -2.10852e+03 -2.59460e+05 6.31462e+02 -1.45137e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55558e+04 -8.95810e+04 8.03580e+05 2.97366e+02 -1.88385e+02 Constr. rmsd 2.85698e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23363999 vol min/aver 0.301! load imb.: force 10.1% pme mesh/force 1.072 Step Time 23364000 46728.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38798e+03 2.43847e+04 1.77562e+04 1.61008e+02 3.41396e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57436e+04 -2.63565e+03 -2.59108e+05 6.32030e+02 -1.45264e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49530e+04 -9.03111e+04 8.03557e+05 2.94140e+02 8.26403e+01 Constr. rmsd 3.02662e-06 DD step 23364999 vol min/aver 0.305 load imb.: force 11.9% pme mesh/force 1.108 Step Time 23365000 46730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41832e+03 2.45047e+04 1.78883e+04 1.75797e+02 3.35535e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57626e+04 -2.13336e+03 -2.59761e+05 6.22177e+02 -1.45167e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55077e+04 -8.96593e+04 8.03693e+05 2.97109e+02 -1.04210e+02 Constr. rmsd 3.02193e-06 DD step 23365999 vol min/aver 0.308 load imb.: force 12.1% pme mesh/force 1.077 Step Time 23366000 46732.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70933e+03 2.44057e+04 1.77852e+04 1.58585e+02 3.46396e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60328e+04 -2.65785e+03 -2.58479e+05 6.03708e+02 -1.43978e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46288e+04 -8.93488e+04 8.03640e+05 2.92405e+02 -1.66541e+02 Constr. rmsd 3.11027e-06 DD step 23366999 vol min/aver 0.316 load imb.: force 10.8% pme mesh/force 1.104 Step Time 23367000 46734.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55609e+03 2.37550e+04 1.78586e+04 1.71067e+02 3.45435e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61044e+04 -2.72052e+03 -2.58893e+05 6.26497e+02 -1.45088e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49168e+04 -9.01709e+04 8.03642e+05 2.93946e+02 -1.53453e+02 Constr. rmsd 2.99537e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23367999 vol min/aver 0.328! load imb.: force 15.3% pme mesh/force 1.096 Step Time 23368000 46736.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34112e+03 2.43930e+04 1.80947e+04 1.99068e+02 3.39434e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57968e+04 -2.22908e+03 -2.59204e+05 6.28586e+02 -1.44585e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52814e+04 -8.93039e+04 8.03737e+05 2.95898e+02 3.41189e+02 Constr. rmsd 2.86623e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23368999 vol min/aver 0.318! load imb.: force 9.6% pme mesh/force 1.069 Step Time 23369000 46738.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62550e+03 2.40492e+04 1.80535e+04 2.06877e+02 3.43257e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56604e+04 -1.39396e+03 -2.60621e+05 6.31474e+02 -1.45355e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52212e+04 -9.01337e+04 8.03884e+05 2.95576e+02 2.99828e+02 Constr. rmsd 3.03080e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23369999 vol min/aver 0.348! load imb.: force 9.2% pme mesh/force 1.070 Step Time 23370000 46740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36857e+03 2.44044e+04 1.79758e+04 2.10864e+02 3.54044e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61362e+04 -2.13432e+03 -2.59401e+05 6.04573e+02 -1.44294e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49905e+04 -8.93037e+04 8.03911e+05 2.94341e+02 2.63218e+02 Constr. rmsd 3.04377e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23370999 vol min/aver 0.334! load imb.: force 10.0% pme mesh/force 1.061 Step Time 23371000 46742.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69579e+03 2.44063e+04 1.77814e+04 1.81311e+02 3.41059e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60272e+04 -1.28085e+03 -2.60385e+05 6.94736e+02 -1.44469e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52202e+04 -8.92485e+04 8.04010e+05 2.95570e+02 1.67851e+02 Constr. rmsd 2.97849e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23371999 vol min/aver 0.337! load imb.: force 10.5% pme mesh/force 1.071 Step Time 23372000 46744.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56320e+03 2.42392e+04 1.78731e+04 1.77013e+02 3.31428e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60580e+04 -2.81397e+03 -2.58299e+05 6.21152e+02 -1.44267e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54007e+04 -8.88665e+04 8.03843e+05 2.96536e+02 -1.59534e+02 Constr. rmsd 3.06315e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23372999 vol min/aver 0.344! load imb.: force 9.4% pme mesh/force 1.087 Step Time 23373000 46746.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29880e+03 2.40190e+04 1.79056e+04 1.82604e+02 3.46155e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61464e+04 -2.28547e+03 -2.59110e+05 6.12794e+02 -1.44768e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53478e+04 -8.94206e+04 8.03697e+05 2.96253e+02 -6.39603e+01 Constr. rmsd 3.04712e-06 DD step 23373999 vol min/aver 0.330 load imb.: force 13.9% pme mesh/force 1.072 Step Time 23374000 46748.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55750e+03 2.43309e+04 1.79958e+04 1.48622e+02 3.51883e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59727e+04 -2.23220e+03 -2.58883e+05 6.37948e+02 -1.43952e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55626e+04 -8.83898e+04 8.03786e+05 2.97403e+02 -1.09092e+02 Constr. rmsd 2.96593e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23374999 vol min/aver 0.334! load imb.: force 10.6% pme mesh/force 1.094 Step Time 23375000 46750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62236e+03 2.42542e+04 1.80959e+04 1.79575e+02 3.50763e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57896e+04 -2.04095e+03 -2.58881e+05 6.28294e+02 -1.43845e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49951e+04 -8.88498e+04 8.03867e+05 2.94365e+02 -1.15908e+02 Constr. rmsd 2.93153e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23375999 vol min/aver 0.340! load imb.: force 9.2% pme mesh/force 1.129 Step Time 23376000 46752.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37281e+03 2.44995e+04 1.81386e+04 1.67687e+02 3.43758e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56446e+04 -2.57323e+03 -2.58198e+05 6.30893e+02 -1.43880e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46994e+04 -8.91804e+04 8.03936e+05 2.92783e+02 -1.23516e+02 Constr. rmsd 2.95644e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23376999 vol min/aver 0.327! load imb.: force 9.8% pme mesh/force 1.100 Step Time 23377000 46754.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38931e+03 2.42576e+04 1.78920e+04 1.63995e+02 3.46136e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57407e+04 -2.47265e+03 -2.58652e+05 5.99942e+02 -1.44620e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50291e+04 -8.95908e+04 8.03949e+05 2.94548e+02 -2.71625e+02 Constr. rmsd 2.92378e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23377999 vol min/aver 0.335! load imb.: force 9.7% pme mesh/force 1.078 Step Time 23378000 46756.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32006e+03 2.44906e+04 1.78262e+04 1.90582e+02 3.45697e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57537e+04 -1.89941e+03 -2.59643e+05 6.01504e+02 -1.44903e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50523e+04 -8.98507e+04 8.04141e+05 2.94672e+02 3.49501e+02 Constr. rmsd 2.86467e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23378999 vol min/aver 0.342! load imb.: force 8.4% pme mesh/force 1.144 Step Time 23379000 46758.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49147e+03 2.39568e+04 1.79743e+04 2.03934e+02 3.38961e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58632e+04 -2.46214e+03 -2.59298e+05 6.21357e+02 -1.45259e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45201e+04 -9.07390e+04 8.04110e+05 2.91823e+02 -5.51727e+02 Constr. rmsd 2.91233e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23379999 vol min/aver 0.320! load imb.: force 12.3% pme mesh/force 1.090 Step Time 23380000 46760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40558e+03 2.43228e+04 1.79547e+04 1.86242e+02 3.47474e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57311e+04 -1.56000e+03 -2.60216e+05 6.57555e+02 -1.45043e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51643e+04 -8.98792e+04 8.04043e+05 2.95271e+02 2.11465e+02 Constr. rmsd 3.09048e-06 DD step 23380999 vol min/aver 0.321 load imb.: force 11.2% pme mesh/force 1.121 Step Time 23381000 46762.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37381e+03 2.42350e+04 1.79925e+04 1.93263e+02 3.41136e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57082e+04 -2.05471e+03 -2.59426e+05 6.37485e+02 -1.44929e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51616e+04 -8.97676e+04 8.04313e+05 2.95256e+02 -9.65935e+01 Constr. rmsd 3.01559e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23381999 vol min/aver 0.324! load imb.: force 10.7% pme mesh/force 1.116 Step Time 23382000 46764.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37506e+03 2.40395e+04 1.79114e+04 1.83279e+02 3.43458e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56819e+04 -1.89538e+03 -2.58945e+05 6.52073e+02 -1.44563e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48262e+04 -8.97365e+04 8.04155e+05 2.93461e+02 -3.69145e+01 Constr. rmsd 2.95762e-06 DD step 23382999 vol min/aver 0.324 load imb.: force 9.7% pme mesh/force 1.123 Step Time 23383000 46766.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50818e+03 2.41448e+04 1.78816e+04 1.71761e+02 3.44959e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57428e+04 -1.97436e+03 -2.58997e+05 6.35872e+02 -1.44436e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47408e+04 -8.96956e+04 8.04291e+05 2.93004e+02 2.82891e+01 Constr. rmsd 3.00397e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23383999 vol min/aver 0.332! load imb.: force 15.1% pme mesh/force 1.060 Step Time 23384000 46768.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38218e+03 2.41524e+04 1.78809e+04 1.94643e+02 3.44969e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56691e+04 -2.15778e+03 -2.58885e+05 6.23963e+02 -1.44690e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47764e+04 -8.99139e+04 8.04305e+05 2.93195e+02 3.44169e+02 Constr. rmsd 2.90413e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23384999 vol min/aver 0.340! load imb.: force 10.2% pme mesh/force 1.099 Step Time 23385000 46770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53775e+03 2.41445e+04 1.80736e+04 1.73162e+02 3.51641e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56661e+04 -1.63038e+03 -2.59515e+05 5.83829e+02 -1.44450e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47881e+04 -8.96618e+04 8.04228e+05 2.93257e+02 2.24372e+02 Constr. rmsd 2.98233e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23385999 vol min/aver 0.330! load imb.: force 11.4% pme mesh/force 1.096 Step Time 23386000 46772.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46761e+03 2.45991e+04 1.81011e+04 1.68933e+02 3.47111e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55189e+04 -1.61282e+03 -2.59275e+05 6.20823e+02 -1.43941e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50959e+04 -8.88448e+04 8.04317e+05 2.94905e+02 4.91936e+02 Constr. rmsd 2.90029e-06 DD step 23386999 vol min/aver 0.324 load imb.: force 11.3% pme mesh/force 1.083 Step Time 23387000 46774.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32146e+03 2.46818e+04 1.78522e+04 1.86599e+02 3.42468e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57863e+04 -2.61396e+03 -2.58577e+05 6.22076e+02 -1.44315e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57914e+04 -8.85240e+04 8.04532e+05 2.98628e+02 2.22873e+02 Constr. rmsd 2.88821e-06 DD step 23387999 vol min/aver 0.304 load imb.: force 9.1% pme mesh/force 1.132 Step Time 23388000 46776.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68430e+03 2.45666e+04 1.79362e+04 2.12474e+02 3.45658e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57944e+04 -2.55858e+03 -2.58139e+05 6.34514e+02 -1.43413e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61075e+04 -8.73054e+04 8.04566e+05 3.00319e+02 1.43184e+02 Constr. rmsd 2.99517e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23388999 vol min/aver 0.331! load imb.: force 9.9% pme mesh/force 1.104 Step Time 23389000 46778.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55092e+03 2.45865e+04 1.80381e+04 1.84581e+02 3.50971e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59857e+04 -1.79615e+03 -2.58992e+05 6.15930e+02 -1.43317e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59000e+04 -8.74171e+04 8.04384e+05 2.99209e+02 1.41512e+02 Constr. rmsd 3.01804e-06 DD step 23389999 vol min/aver 0.313 load imb.: force 10.6% pme mesh/force 1.124 Step Time 23390000 46780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46658e+03 2.43182e+04 1.78865e+04 2.20223e+02 3.36032e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57287e+04 -2.14741e+03 -2.59232e+05 6.36020e+02 -1.44763e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54750e+04 -8.92883e+04 8.04394e+05 2.96934e+02 -1.92057e+02 Constr. rmsd 3.00121e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23390999 vol min/aver 0.339! load imb.: force 13.0% pme mesh/force 1.089 Step Time 23391000 46782.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52414e+03 2.43141e+04 1.79501e+04 1.66470e+02 3.39755e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60185e+04 -1.94883e+03 -2.59090e+05 6.55526e+02 -1.44012e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55049e+04 -8.85072e+04 8.04464e+05 2.97094e+02 7.20383e+02 Constr. rmsd 3.10012e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23391999 vol min/aver 0.348! load imb.: force 9.6% pme mesh/force 1.101 Step Time 23392000 46784.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56348e+03 2.43611e+04 1.79017e+04 1.75888e+02 3.35902e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57884e+04 -3.06119e+03 -2.58424e+05 6.29225e+02 -1.44706e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56090e+04 -8.90975e+04 8.04572e+05 2.97651e+02 -3.99902e+02 Constr. rmsd 3.02788e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23392999 vol min/aver 0.338! load imb.: force 10.2% pme mesh/force 1.042 Step Time 23393000 46786.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46238e+03 2.45161e+04 1.79392e+04 1.81281e+02 3.46186e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56332e+04 -1.97207e+03 -2.58918e+05 6.42095e+02 -1.44054e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55892e+04 -8.84652e+04 8.04632e+05 2.97545e+02 1.20745e+02 Constr. rmsd 3.04397e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23393999 vol min/aver 0.355! load imb.: force 10.9% pme mesh/force 1.113 Step Time 23394000 46788.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52277e+03 2.44618e+04 1.79920e+04 1.50774e+02 3.37313e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56331e+04 -2.27740e+03 -2.58523e+05 6.50253e+02 -1.44017e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57418e+04 -8.82748e+04 8.04618e+05 2.98362e+02 6.33437e+01 Constr. rmsd 3.10486e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23394999 vol min/aver 0.318! load imb.: force 12.2% pme mesh/force 1.067 Step Time 23395000 46790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56052e+03 2.46161e+04 1.80079e+04 1.84427e+02 3.51969e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59016e+04 -1.83315e+03 -2.59184e+05 6.52626e+02 -1.43574e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57160e+04 -8.78581e+04 8.04617e+05 2.98224e+02 1.90927e+02 Constr. rmsd 3.01913e-06 DD step 23395999 vol min/aver 0.328 load imb.: force 9.7% pme mesh/force 1.082 Step Time 23396000 46792.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48299e+03 2.44536e+04 1.77105e+04 1.87969e+02 3.40660e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60413e+04 -1.54662e+03 -2.59429e+05 6.47455e+02 -1.44045e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56946e+04 -8.83504e+04 8.04477e+05 2.98109e+02 4.92422e+01 Constr. rmsd 3.22969e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23396999 vol min/aver 0.309! load imb.: force 9.9% pme mesh/force 1.044 Step Time 23397000 46794.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47559e+03 2.42479e+04 1.79375e+04 1.58608e+02 3.40433e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59838e+04 -2.24538e+03 -2.58195e+05 6.66564e+02 -1.43566e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49126e+04 -8.86533e+04 8.04486e+05 2.93924e+02 -3.55753e+02 Constr. rmsd 2.90523e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23397999 vol min/aver 0.313! load imb.: force 13.7% pme mesh/force 1.096 Step Time 23398000 46796.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55362e+03 2.44936e+04 1.80347e+04 2.17885e+02 3.48105e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58127e+04 -1.98130e+03 -2.58857e+05 6.55885e+02 -1.43589e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55665e+04 -8.80222e+04 8.04593e+05 2.97424e+02 -1.29787e+02 Constr. rmsd 2.91930e-06 DD step 23398999 vol min/aver 0.317 load imb.: force 9.9% pme mesh/force 1.086 Step Time 23399000 46798.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69412e+03 2.37674e+04 1.79116e+04 1.64469e+02 3.39033e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60007e+04 -2.21162e+03 -2.58806e+05 6.27165e+02 -1.44461e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47561e+04 -8.97053e+04 8.04623e+05 2.93086e+02 -5.65673e+01 Constr. rmsd 3.01984e-06 DD step 23399999 vol min/aver 0.314 load imb.: force 11.1% pme mesh/force 1.092 Step Time 23400000 46800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49930e+03 2.45809e+04 1.79553e+04 1.85793e+02 3.49274e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59568e+04 -2.49388e+03 -2.59028e+05 6.38532e+02 -1.44212e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55724e+04 -8.86399e+04 8.04734e+05 2.97455e+02 -4.56771e+01 Constr. rmsd 2.88412e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23400999 vol min/aver 0.327! load imb.: force 11.5% pme mesh/force 1.105 Step Time 23401000 46802.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43262e+03 2.43425e+04 1.81609e+04 1.69059e+02 3.41526e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59068e+04 -1.83425e+03 -2.59273e+05 6.47937e+02 -1.44033e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52294e+04 -8.88032e+04 8.04830e+05 2.95620e+02 -2.95563e+01 Constr. rmsd 2.97496e-06 DD step 23401999 vol min/aver 0.335 load imb.: force 10.9% pme mesh/force 1.097 Step Time 23402000 46804.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63685e+03 2.44594e+04 1.79728e+04 1.70700e+02 3.42578e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58377e+04 -2.17444e+03 -2.59196e+05 6.17787e+02 -1.44250e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53152e+04 -8.89345e+04 8.04962e+05 2.96078e+02 2.40420e+02 Constr. rmsd 3.03531e-06 DD step 23402999 vol min/aver 0.303 load imb.: force 13.4% pme mesh/force 1.059 Step Time 23403000 46806.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52222e+03 2.46182e+04 1.79990e+04 1.72586e+02 3.50552e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58411e+04 -2.20693e+03 -2.58534e+05 5.93738e+02 -1.43489e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58331e+04 -8.76557e+04 8.04902e+05 2.98851e+02 2.86670e+02 Constr. rmsd 2.95552e-06 DD step 23403999 vol min/aver 0.324 load imb.: force 11.0% pme mesh/force 1.043 Step Time 23404000 46808.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72446e+03 2.43749e+04 1.80737e+04 1.87775e+02 3.47356e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59321e+04 -2.56006e+03 -2.58353e+05 6.31119e+02 -1.43515e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54923e+04 -8.80228e+04 8.05050e+05 2.97027e+02 -1.90213e+02 Constr. rmsd 3.10705e-06 DD step 23404999 vol min/aver 0.332 load imb.: force 7.9% pme mesh/force 1.075 Step Time 23405000 46810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43353e+03 2.39891e+04 1.83195e+04 1.64086e+02 3.56384e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58789e+04 -2.32151e+03 -2.58717e+05 6.28051e+02 -1.44062e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51292e+04 -8.89324e+04 8.05109e+05 2.95083e+02 7.59325e+01 Constr. rmsd 2.94377e-06 DD step 23405999 vol min/aver 0.321 load imb.: force 8.6% pme mesh/force 1.079 Step Time 23406000 46812.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52824e+03 2.46052e+04 1.80331e+04 1.88494e+02 3.44332e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60145e+04 -2.42345e+03 -2.59016e+05 6.11147e+02 -1.44015e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48269e+04 -8.91882e+04 8.05256e+05 2.93465e+02 -1.68174e+01 Constr. rmsd 2.98447e-06 DD step 23406999 vol min/aver 0.308 load imb.: force 8.7% pme mesh/force 1.078 Step Time 23407000 46814.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46732e+03 2.43490e+04 1.81468e+04 1.86917e+02 3.50712e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58603e+04 -2.48405e+03 -2.58794e+05 5.78376e+02 -1.44182e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58634e+04 -8.83184e+04 8.05333e+05 2.99013e+02 2.05611e+02 Constr. rmsd 3.03783e-06 DD step 23407999 vol min/aver 0.324 load imb.: force 9.1% pme mesh/force 1.062 Step Time 23408000 46816.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43183e+03 2.41558e+04 1.79701e+04 1.92246e+02 3.39489e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60044e+04 -2.25976e+03 -2.59745e+05 6.11422e+02 -1.45244e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57599e+04 -8.94843e+04 8.05365e+05 2.98459e+02 -5.52428e+01 Constr. rmsd 3.02403e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23408999 vol min/aver 0.325! load imb.: force 12.3% pme mesh/force 1.132 Step Time 23409000 46818.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45741e+03 2.40956e+04 1.80027e+04 1.62927e+02 3.40859e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59116e+04 -1.68389e+03 -2.59967e+05 6.37362e+02 -1.44975e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52373e+04 -8.97376e+04 8.05349e+05 2.95662e+02 1.90308e+01 Constr. rmsd 2.86200e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23409999 vol min/aver 0.345! load imb.: force 10.9% pme mesh/force 1.121 Step Time 23410000 46820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30213e+03 2.44717e+04 1.80400e+04 2.09568e+02 3.45048e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58015e+04 -1.89450e+03 -2.60026e+05 6.11369e+02 -1.45033e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50258e+04 -9.00075e+04 8.05432e+05 2.94530e+02 4.81940e+02 Constr. rmsd 2.87508e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23410999 vol min/aver 0.326! load imb.: force 12.1% pme mesh/force 1.103 Step Time 23411000 46822.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39572e+03 2.41511e+04 1.77958e+04 2.09715e+02 3.37686e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59831e+04 -2.25941e+03 -2.59738e+05 6.06428e+02 -1.45479e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49782e+04 -9.05010e+04 8.05376e+05 2.94275e+02 -1.92159e+02 Constr. rmsd 3.01876e-06 DD step 23411999 vol min/aver 0.323 load imb.: force 13.5% pme mesh/force 1.073 Step Time 23412000 46824.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37796e+03 2.43399e+04 1.80464e+04 1.96825e+02 3.38508e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56578e+04 -2.76016e+03 -2.58495e+05 6.76091e+02 -1.44575e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46979e+04 -8.98775e+04 8.05424e+05 2.92774e+02 -1.00133e+02 Constr. rmsd 2.98119e-06 DD step 23412999 vol min/aver 0.327 load imb.: force 11.8% pme mesh/force 1.058 Step Time 23413000 46826.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48713e+03 2.42856e+04 1.78491e+04 1.92541e+02 3.38552e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58723e+04 -2.54419e+03 -2.59032e+05 6.00491e+02 -1.44903e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52721e+04 -8.96314e+04 8.05515e+05 2.95848e+02 -2.49421e+02 Constr. rmsd 2.96397e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23413999 vol min/aver 0.337! load imb.: force 9.6% pme mesh/force 1.077 Step Time 23414000 46828.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50283e+03 2.42224e+04 1.79204e+04 2.05249e+02 3.45916e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57131e+04 -2.00388e+03 -2.58730e+05 6.28258e+02 -1.44082e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50326e+04 -8.90498e+04 8.05531e+05 2.94566e+02 3.18362e+02 Constr. rmsd 2.95434e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23414999 vol min/aver 0.343! load imb.: force 8.0% pme mesh/force 1.066 Step Time 23415000 46830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38158e+03 2.47870e+04 1.78325e+04 1.82607e+02 3.43765e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58164e+04 -2.62768e+03 -2.58099e+05 6.11314e+02 -1.43677e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54032e+04 -8.82742e+04 8.05579e+05 2.96550e+02 1.70223e+02 Constr. rmsd 2.86782e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23415999 vol min/aver 0.344! load imb.: force 8.6% pme mesh/force 1.074 Step Time 23416000 46832.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40795e+03 2.42004e+04 1.80304e+04 2.24651e+02 3.36004e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59263e+04 -2.52909e+03 -2.58670e+05 6.03088e+02 -1.44446e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59576e+04 -8.84886e+04 8.05609e+05 2.99517e+02 -2.04148e+02 Constr. rmsd 3.11261e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23416999 vol min/aver 0.334! load imb.: force 11.4% pme mesh/force 1.069 Step Time 23417000 46834.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35450e+03 2.46736e+04 1.78321e+04 1.87823e+02 3.32626e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59231e+04 -2.51986e+03 -2.58513e+05 6.53022e+02 -1.44082e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47738e+04 -8.93085e+04 8.05625e+05 2.93181e+02 9.48070e+01 Constr. rmsd 2.99682e-06 DD step 23417999 vol min/aver 0.307 load imb.: force 9.6% pme mesh/force 1.115 Step Time 23418000 46836.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37317e+03 2.45455e+04 1.77971e+04 1.56112e+02 3.43195e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57796e+04 -2.12477e+03 -2.58604e+05 6.53807e+02 -1.43992e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50735e+04 -8.89184e+04 8.05416e+05 2.94785e+02 -3.39539e+02 Constr. rmsd 3.07052e-06 DD step 23418999 vol min/aver 0.323 load imb.: force 14.6% pme mesh/force 1.062 Step Time 23419000 46838.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54846e+03 2.46743e+04 1.81995e+04 1.99876e+02 3.47158e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55843e+04 -1.88981e+03 -2.58816e+05 6.76635e+02 -1.43351e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49673e+04 -8.83840e+04 8.05533e+05 2.94217e+02 2.59653e+02 Constr. rmsd 2.96056e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23419999 vol min/aver 0.335! load imb.: force 11.8% pme mesh/force 1.125 Step Time 23420000 46840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32068e+03 2.48838e+04 1.80315e+04 1.72155e+02 3.41175e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58148e+04 -2.18402e+03 -2.58841e+05 5.96264e+02 -1.43794e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52878e+04 -8.85060e+04 8.05643e+05 2.95932e+02 -4.44128e+01 Constr. rmsd 2.89722e-06 DD step 23420999 vol min/aver 0.334 load imb.: force 9.2% pme mesh/force 1.088 Step Time 23421000 46842.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46662e+03 2.46291e+04 1.78740e+04 1.76721e+02 3.51979e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57528e+04 -1.73437e+03 -2.59219e+05 6.54880e+02 -1.43880e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56045e+04 -8.82752e+04 8.05730e+05 2.97627e+02 1.49153e+02 Constr. rmsd 2.92366e-06 DD step 23421999 vol min/aver 0.336 load imb.: force 13.0% pme mesh/force 1.080 Step Time 23422000 46844.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56628e+03 2.44727e+04 1.80074e+04 1.60597e+02 3.44849e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54972e+04 -2.11575e+03 -2.58951e+05 6.06833e+02 -1.44308e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59643e+04 -8.83433e+04 8.05593e+05 2.99553e+02 2.07881e+02 Constr. rmsd 3.07141e-06 DD step 23422999 vol min/aver 0.311 load imb.: force 10.2% pme mesh/force 1.117 Step Time 23423000 46846.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44283e+03 2.41492e+04 1.81015e+04 1.82872e+02 3.42217e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55466e+04 -2.41336e+03 -2.58274e+05 6.57111e+02 -1.44185e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57678e+04 -8.84174e+04 8.05651e+05 2.98501e+02 2.27307e+02 Constr. rmsd 3.21638e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23423999 vol min/aver 0.331! load imb.: force 10.4% pme mesh/force 1.152 Step Time 23424000 46848.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29231e+03 2.40964e+04 1.81267e+04 1.76394e+02 3.44606e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58718e+04 -2.23096e+03 -2.59113e+05 6.34844e+02 -1.44699e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53800e+04 -8.93195e+04 8.05950e+05 2.96425e+02 4.43811e+02 Constr. rmsd 2.95487e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23424999 vol min/aver 0.328! load imb.: force 11.6% pme mesh/force 1.144 Step Time 23425000 46850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53486e+03 2.41771e+04 1.80929e+04 1.86722e+02 3.38698e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57252e+04 -1.82278e+03 -2.59726e+05 6.27576e+02 -1.44818e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48985e+04 -8.99193e+04 8.06008e+05 2.93848e+02 -1.26480e+02 Constr. rmsd 3.00580e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23425999 vol min/aver 0.347! load imb.: force 11.5% pme mesh/force 1.112 Step Time 23426000 46852.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38431e+03 2.41061e+04 1.78615e+04 1.76242e+02 3.48428e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56980e+04 -2.68581e+03 -2.58987e+05 6.02558e+02 -1.45359e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46421e+04 -9.07173e+04 8.05948e+05 2.92476e+02 -6.93942e+01 Constr. rmsd 3.06006e-06 DD step 23426999 vol min/aver 0.348 load imb.: force 9.7% pme mesh/force 1.110 Step Time 23427000 46854.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60566e+03 2.43264e+04 1.77850e+04 1.99003e+02 3.51447e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58288e+04 -2.11035e+03 -2.58915e+05 6.39650e+02 -1.44127e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52326e+04 -8.88942e+04 8.06083e+05 2.95637e+02 3.86603e+02 Constr. rmsd 2.96003e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23427999 vol min/aver 0.344! load imb.: force 8.1% pme mesh/force 1.084 Step Time 23428000 46856.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69973e+03 2.42214e+04 1.78480e+04 2.02995e+02 3.55977e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59835e+04 -3.18540e+03 -2.58267e+05 6.52946e+02 -1.44284e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57670e+04 -8.85171e+04 8.06151e+05 2.98497e+02 -1.83117e+02 Constr. rmsd 3.02288e-06 DD step 23428999 vol min/aver 0.327 load imb.: force 10.1% pme mesh/force 1.084 Step Time 23429000 46858.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42028e+03 2.45563e+04 1.80492e+04 1.90820e+02 3.52723e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55803e+04 -1.78345e+03 -2.59225e+05 6.27929e+02 -1.44056e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62226e+04 -8.78337e+04 8.06181e+05 3.00936e+02 5.43767e+02 Constr. rmsd 3.02630e-06 DD step 23429999 vol min/aver 0.306 load imb.: force 10.8% pme mesh/force 1.066 Step Time 23430000 46860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.80436e+03 2.43418e+04 1.81697e+04 1.64499e+02 3.45641e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53887e+04 -2.15971e+03 -2.59212e+05 6.01833e+02 -1.44445e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52574e+04 -8.91873e+04 8.06264e+05 2.95770e+02 3.38708e+02 Constr. rmsd 2.99862e-06 DD step 23430999 vol min/aver 0.323 load imb.: force 8.7% pme mesh/force 1.141 Step Time 23431000 46862.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53335e+03 2.39950e+04 1.79598e+04 1.86896e+02 3.54738e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58452e+04 -1.90689e+03 -2.59615e+05 5.93975e+02 -1.44860e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58411e+04 -8.90191e+04 8.06211e+05 2.98894e+02 1.42033e+02 Constr. rmsd 3.00331e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23431999 vol min/aver 0.321! load imb.: force 11.7% pme mesh/force 1.094 Step Time 23432000 46864.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53511e+03 2.43362e+04 1.78959e+04 1.91237e+02 3.35283e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55517e+04 -1.64935e+03 -2.60278e+05 6.40201e+02 -1.45424e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50290e+04 -9.03948e+04 8.06172e+05 2.94547e+02 3.72128e+01 Constr. rmsd 3.02525e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23432999 vol min/aver 0.310! load imb.: force 11.3% pme mesh/force 1.134 Step Time 23433000 46866.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56268e+03 2.42059e+04 1.79039e+04 1.76565e+02 3.57916e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57147e+04 -2.21459e+03 -2.59881e+05 6.18374e+02 -1.45334e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54696e+04 -8.98647e+04 8.06370e+05 2.96905e+02 4.44276e+02 Constr. rmsd 2.98072e-06 DD step 23433999 vol min/aver 0.325 load imb.: force 11.3% pme mesh/force 1.161 Step Time 23434000 46868.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41729e+03 2.44714e+04 1.81169e+04 1.95729e+02 3.49632e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57408e+04 -2.68866e+03 -2.58994e+05 6.31049e+02 -1.44613e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51912e+04 -8.94218e+04 8.06538e+05 2.95415e+02 -1.48041e+02 Constr. rmsd 2.88950e-06 DD step 23434999 vol min/aver 0.332 load imb.: force 8.4% pme mesh/force 1.097 Step Time 23435000 46870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63206e+03 2.41892e+04 1.79759e+04 1.69422e+02 3.50109e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58080e+04 -2.30690e+03 -2.59615e+05 6.22832e+02 -1.45023e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48478e+04 -9.01757e+04 8.06442e+05 2.93577e+02 1.84253e+02 Constr. rmsd 2.93872e-06 DD step 23435999 vol min/aver 0.328 load imb.: force 8.7% pme mesh/force 1.084 Step Time 23436000 46872.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64610e+03 2.46143e+04 1.79393e+04 1.51846e+02 3.47003e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54952e+04 -2.49257e+03 -2.59083e+05 6.24495e+02 -1.44635e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50776e+04 -8.95571e+04 8.06693e+05 2.94807e+02 1.78473e+02 Constr. rmsd 3.10044e-06 DD step 23436999 vol min/aver 0.333 load imb.: force 10.7% pme mesh/force 1.102 Step Time 23437000 46874.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43254e+03 2.42949e+04 1.80322e+04 1.85529e+02 3.39216e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56947e+04 -3.28240e+03 -2.58569e+05 6.52799e+02 -1.45166e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59181e+04 -8.92483e+04 8.06591e+05 2.99306e+02 -7.18725e+01 Constr. rmsd 3.12421e-06 DD step 23437999 vol min/aver 0.327 load imb.: force 8.7% pme mesh/force 1.086 Step Time 23438000 46876.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50064e+03 2.42227e+04 1.79176e+04 1.77504e+02 3.50249e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60197e+04 -2.59104e+03 -2.59733e+05 6.22131e+02 -1.45362e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55709e+04 -8.97907e+04 8.06547e+05 2.97448e+02 3.85944e+02 Constr. rmsd 2.99633e-06 DD step 23438999 vol min/aver 0.318 load imb.: force 10.8% pme mesh/force 1.057 Step Time 23439000 46878.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47097e+03 2.46237e+04 1.80928e+04 1.85929e+02 3.44417e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57766e+04 -1.94294e+03 -2.59195e+05 6.61191e+02 -1.43882e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54926e+04 -8.83899e+04 8.06455e+05 2.97028e+02 3.83065e+02 Constr. rmsd 3.02024e-06 DD step 23439999 vol min/aver 0.311 load imb.: force 9.1% pme mesh/force 1.079 Step Time 23440000 46880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59514e+03 2.41296e+04 1.80518e+04 1.96328e+02 3.40142e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57526e+04 -2.22234e+03 -2.59097e+05 7.11624e+02 -1.44481e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48824e+04 -8.95983e+04 8.06407e+05 2.93762e+02 -2.73458e+02 Constr. rmsd 2.95639e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23440999 vol min/aver 0.314! load imb.: force 13.0% pme mesh/force 1.089 Step Time 23441000 46882.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53207e+03 2.46756e+04 1.79598e+04 1.94889e+02 3.43254e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58130e+04 -2.34923e+03 -2.58642e+05 6.36973e+02 -1.43747e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47756e+04 -8.89711e+04 8.06389e+05 2.93190e+02 2.11924e+02 Constr. rmsd 3.06523e-06 DD step 23441999 vol min/aver 0.313 load imb.: force 11.2% pme mesh/force 1.134 Step Time 23442000 46884.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59605e+03 2.42382e+04 1.79627e+04 1.80524e+02 3.42418e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59279e+04 -2.24673e+03 -2.58885e+05 6.40530e+02 -1.44161e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53089e+04 -8.88525e+04 8.06390e+05 2.96045e+02 -6.37526e+01 Constr. rmsd 3.00593e-06 DD step 23442999 vol min/aver 0.330 load imb.: force 10.8% pme mesh/force 1.114 Step Time 23443000 46886.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53790e+03 2.47353e+04 1.79397e+04 2.19800e+02 3.35023e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58551e+04 -2.44706e+03 -2.58199e+05 6.00261e+02 -1.43408e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59573e+04 -8.74505e+04 8.06447e+05 2.99516e+02 -4.67398e+02 Constr. rmsd 3.06058e-06 DD step 23443999 vol min/aver 0.326 load imb.: force 10.6% pme mesh/force 1.109 Step Time 23444000 46888.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44827e+03 2.47840e+04 1.80757e+04 1.77418e+02 3.54596e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59675e+04 -1.74374e+03 -2.59059e+05 6.39452e+02 -1.43164e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52815e+04 -8.78828e+04 8.06625e+05 2.95898e+02 4.61659e+02 Constr. rmsd 2.96491e-06 DD step 23444999 vol min/aver 0.321 load imb.: force 9.1% pme mesh/force 1.062 Step Time 23445000 46890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41241e+03 2.46391e+04 1.79193e+04 1.86836e+02 3.42081e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59477e+04 -2.65329e+03 -2.58416e+05 6.71624e+02 -1.43872e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56890e+04 -8.81828e+04 8.06521e+05 2.98079e+02 -4.06168e+02 Constr. rmsd 2.91322e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23445999 vol min/aver 0.327! load imb.: force 11.7% pme mesh/force 1.049 Step Time 23446000 46892.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47554e+03 2.43570e+04 1.79005e+04 1.77302e+02 3.51557e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59981e+04 -2.03159e+03 -2.59192e+05 6.12387e+02 -1.44187e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52312e+04 -8.89561e+04 8.06703e+05 2.95629e+02 1.71965e+02 Constr. rmsd 2.99181e-06 DD step 23446999 vol min/aver 0.313 load imb.: force 9.9% pme mesh/force 1.086 Step Time 23447000 46894.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54075e+03 2.43409e+04 1.82067e+04 1.49513e+02 3.40445e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55167e+04 -2.86219e+03 -2.58922e+05 6.63698e+02 -1.44961e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50330e+04 -8.99282e+04 8.06922e+05 2.94568e+02 3.04682e+02 Constr. rmsd 3.01552e-06 DD step 23447999 vol min/aver 0.337 load imb.: force 10.7% pme mesh/force 1.056 Step Time 23448000 46896.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33711e+03 2.40390e+04 1.78875e+04 2.17869e+02 3.51980e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60045e+04 -2.14358e+03 -2.59171e+05 6.67889e+02 -1.44640e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56315e+04 -8.90090e+04 8.06828e+05 2.97772e+02 6.74603e+02 Constr. rmsd 2.88952e-06 DD step 23448999 vol min/aver 0.333 load imb.: force 9.6% pme mesh/force 1.098 Step Time 23449000 46898.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51879e+03 2.44432e+04 1.81394e+04 2.03616e+02 3.43472e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57815e+04 -2.57154e+03 -2.58471e+05 6.15455e+02 -1.43906e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57200e+04 -8.81858e+04 8.06883e+05 2.98246e+02 -3.52126e+02 Constr. rmsd 3.01515e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23449999 vol min/aver 0.332! load imb.: force 10.0% pme mesh/force 1.120 Step Time 23450000 46900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47427e+03 2.43637e+04 1.80586e+04 1.93747e+02 3.52703e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55880e+04 -2.17533e+03 -2.59039e+05 6.11640e+02 -1.44397e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58391e+04 -8.85580e+04 8.06887e+05 2.98883e+02 1.95848e+02 Constr. rmsd 3.06922e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23450999 vol min/aver 0.328! load imb.: force 10.8% pme mesh/force 1.094 Step Time 23451000 46902.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38309e+03 2.40134e+04 1.81265e+04 1.77224e+02 3.53630e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60289e+04 -2.21404e+03 -2.59089e+05 6.55404e+02 -1.44382e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59127e+04 -8.84693e+04 8.07073e+05 2.99277e+02 4.64586e+02 Constr. rmsd 3.00140e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23451999 vol min/aver 0.323! load imb.: force 13.8% pme mesh/force 1.111 Step Time 23452000 46904.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52456e+03 2.43975e+04 1.78319e+04 1.99224e+02 3.38409e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56371e+04 -2.59764e+03 -2.58581e+05 6.66261e+02 -1.44538e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58472e+04 -8.86904e+04 8.06861e+05 2.98926e+02 7.27633e+01 Constr. rmsd 2.94418e-06 DD step 23452999 vol min/aver 0.329 load imb.: force 10.6% pme mesh/force 1.129 Step Time 23453000 46906.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45600e+03 2.46424e+04 1.78575e+04 1.90526e+02 3.40545e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56079e+04 -2.60444e+03 -2.58543e+05 5.95917e+02 -1.44392e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59588e+04 -8.84333e+04 8.06993e+05 2.99524e+02 2.06479e+02 Constr. rmsd 3.07081e-06 DD step 23453999 vol min/aver 0.304 load imb.: force 9.9% pme mesh/force 1.127 Step Time 23454000 46908.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.81439e+03 2.46400e+04 1.80385e+04 1.96769e+02 3.29950e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58820e+04 -2.11177e+03 -2.58827e+05 5.85311e+02 -1.43482e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.66267e+04 -8.68557e+04 8.06907e+05 3.03099e+02 5.45754e+01 Constr. rmsd 3.02356e-06 DD step 23454999 vol min/aver 0.350 load imb.: force 7.7% pme mesh/force 1.081 Step Time 23455000 46910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43927e+03 2.45424e+04 1.77394e+04 2.20978e+02 3.34206e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58093e+04 -3.18733e+03 -2.57896e+05 6.13687e+02 -1.44376e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56691e+04 -8.87069e+04 8.07053e+05 2.97973e+02 -2.62648e+02 Constr. rmsd 2.98303e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23455999 vol min/aver 0.328! load imb.: force 8.4% pme mesh/force 1.099 Step Time 23456000 46912.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42746e+03 2.46414e+04 1.79376e+04 1.66379e+02 3.39086e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56369e+04 -2.24746e+03 -2.58791e+05 6.13878e+02 -1.44224e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60205e+04 -8.82035e+04 8.06976e+05 2.99854e+02 -9.17094e+00 Constr. rmsd 3.05082e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23456999 vol min/aver 0.306! load imb.: force 12.8% pme mesh/force 1.075 Step Time 23457000 46914.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42880e+03 2.43929e+04 1.80913e+04 1.77196e+02 3.44983e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57380e+04 -2.35249e+03 -2.58688e+05 6.16784e+02 -1.44145e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52770e+04 -8.88684e+04 8.07040e+05 2.95875e+02 1.87997e+02 Constr. rmsd 3.29479e-06 DD step 23457999 vol min/aver 0.342 load imb.: force 12.2% pme mesh/force 1.052 Step Time 23458000 46916.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61922e+03 2.41288e+04 1.80367e+04 1.57565e+02 3.47915e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57292e+04 -2.64777e+03 -2.59201e+05 6.47341e+02 -1.45051e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55612e+04 -8.94898e+04 8.07035e+05 2.97396e+02 -6.60157e+01 Constr. rmsd 2.99859e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23458999 vol min/aver 0.338! load imb.: force 11.0% pme mesh/force 1.115 Step Time 23459000 46918.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37234e+03 2.43914e+04 1.81289e+04 1.96677e+02 3.37581e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58402e+04 -1.71169e+03 -2.59684e+05 6.24811e+02 -1.44466e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52601e+04 -8.92056e+04 8.07141e+05 2.95784e+02 1.04333e+02 Constr. rmsd 2.89287e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23459999 vol min/aver 0.350! load imb.: force 11.5% pme mesh/force 1.093 Step Time 23460000 46920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67731e+03 2.48201e+04 1.81659e+04 1.51019e+02 3.44501e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59169e+04 -2.50873e+03 -2.58292e+05 6.64675e+02 -1.42959e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60097e+04 -8.69496e+04 8.07116e+05 2.99796e+02 6.56770e+01 Constr. rmsd 2.88211e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23460999 vol min/aver 0.358! load imb.: force 9.4% pme mesh/force 1.095 Step Time 23461000 46922.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61550e+03 2.46161e+04 1.79979e+04 1.88861e+02 3.53117e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56504e+04 -2.48116e+03 -2.58285e+05 6.12156e+02 -1.43554e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57814e+04 -8.77724e+04 8.07245e+05 2.98574e+02 3.55318e+02 Constr. rmsd 3.04269e-06 DD step 23461999 vol min/aver 0.348 load imb.: force 9.9% pme mesh/force 1.083 Step Time 23462000 46924.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51759e+03 2.44847e+04 1.79370e+04 1.55164e+02 3.44770e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56988e+04 -2.96111e+03 -2.57190e+05 6.36653e+02 -1.43274e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50240e+04 -8.82496e+04 8.07149e+05 2.94520e+02 -1.30116e+02 Constr. rmsd 2.95004e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23462999 vol min/aver 0.334! load imb.: force 12.1% pme mesh/force 1.074 Step Time 23463000 46926.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46076e+03 2.47645e+04 1.77133e+04 1.47057e+02 3.37927e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56582e+04 -2.09307e+03 -2.58148e+05 6.24930e+02 -1.43494e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61261e+04 -8.73674e+04 8.07171e+05 3.00419e+02 1.78043e+02 Constr. rmsd 3.27730e-06 DD step 23463999 vol min/aver 0.334 load imb.: force 8.3% pme mesh/force 1.089 Step Time 23464000 46928.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33829e+03 2.41580e+04 1.77561e+04 1.82494e+02 3.41958e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58264e+04 -2.83760e+03 -2.57697e+05 6.00875e+02 -1.44253e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54291e+04 -8.88236e+04 8.07254e+05 2.96688e+02 4.30000e+02 Constr. rmsd 3.10782e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23464999 vol min/aver 0.333! load imb.: force 14.5% pme mesh/force 1.076 Step Time 23465000 46930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54857e+03 2.44594e+04 1.76502e+04 2.04927e+02 3.35439e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59121e+04 -3.22737e+03 -2.57465e+05 6.34845e+02 -1.43928e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51329e+04 -8.87952e+04 8.07311e+05 2.95103e+02 2.00714e+00 Constr. rmsd 2.97215e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23465999 vol min/aver 0.354! load imb.: force 9.0% pme mesh/force 1.101 Step Time 23466000 46932.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43514e+03 2.41133e+04 1.79709e+04 1.57629e+02 3.48973e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58513e+04 -2.31080e+03 -2.58924e+05 6.23499e+02 -1.44593e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55963e+04 -8.89969e+04 8.07223e+05 2.97584e+02 -2.91339e+02 Constr. rmsd 3.07867e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23466999 vol min/aver 0.350! load imb.: force 11.1% pme mesh/force 1.101 Step Time 23467000 46934.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45551e+03 2.43503e+04 1.79235e+04 2.02310e+02 3.44940e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58881e+04 -2.55650e+03 -2.58398e+05 6.23704e+02 -1.44062e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51094e+04 -8.89528e+04 8.07376e+05 2.94977e+02 -7.22913e+01 Constr. rmsd 2.99490e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23467999 vol min/aver 0.357! load imb.: force 11.6% pme mesh/force 1.080 Step Time 23468000 46936.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59527e+03 2.43308e+04 1.79005e+04 1.92982e+02 3.54491e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59739e+04 -2.07997e+03 -2.59080e+05 6.06664e+02 -1.44015e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51331e+04 -8.88817e+04 8.07408e+05 2.95104e+02 2.67732e+02 Constr. rmsd 3.01224e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23468999 vol min/aver 0.357! load imb.: force 10.5% pme mesh/force 1.100 Step Time 23469000 46938.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28297e+03 2.41222e+04 1.78725e+04 1.77549e+02 3.51061e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57195e+04 -2.33552e+03 -2.59142e+05 6.08904e+02 -1.45183e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53329e+04 -8.98502e+04 8.07555e+05 2.96173e+02 6.25107e+00 Constr. rmsd 3.08853e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23469999 vol min/aver 0.345! load imb.: force 11.0% pme mesh/force 1.065 Step Time 23470000 46940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34219e+03 2.38622e+04 1.80468e+04 1.85794e+02 3.50530e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61085e+04 -2.39401e+03 -2.58649e+05 6.29365e+02 -1.44363e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52698e+04 -8.90935e+04 8.07455e+05 2.95836e+02 2.08374e+01 Constr. rmsd 2.90368e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23470999 vol min/aver 0.334! load imb.: force 12.6% pme mesh/force 1.056 Step Time 23471000 46942.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51215e+03 2.48397e+04 1.78611e+04 1.55318e+02 3.37002e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60848e+04 -3.28249e+03 -2.57019e+05 6.15881e+02 -1.42863e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59731e+04 -8.68896e+04 8.07383e+05 2.99600e+02 -2.33920e+02 Constr. rmsd 2.98303e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23471999 vol min/aver 0.345! load imb.: force 8.7% pme mesh/force 1.106 Step Time 23472000 46944.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60976e+03 2.43190e+04 1.79172e+04 1.84158e+02 3.38391e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59589e+04 -2.02394e+03 -2.58719e+05 6.39789e+02 -1.43730e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49917e+04 -8.87385e+04 8.07398e+05 2.94347e+02 -1.26328e+02 Constr. rmsd 3.08118e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23472999 vol min/aver 0.329! load imb.: force 12.6% pme mesh/force 1.050 Step Time 23473000 46946.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41561e+03 2.42993e+04 1.79881e+04 1.95727e+02 3.43496e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59034e+04 -1.62558e+03 -2.59416e+05 5.96406e+02 -1.44208e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51359e+04 -8.90723e+04 8.07446e+05 2.95119e+02 -2.15977e+02 Constr. rmsd 3.01177e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23473999 vol min/aver 0.314! load imb.: force 9.4% pme mesh/force 1.089 Step Time 23474000 46948.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45176e+03 2.40770e+04 1.78212e+04 1.98054e+02 3.51746e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59960e+04 -1.66676e+03 -2.59463e+05 6.29361e+02 -1.44439e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52087e+04 -8.92299e+04 8.07650e+05 2.95509e+02 4.42199e+02 Constr. rmsd 2.94391e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23474999 vol min/aver 0.324! load imb.: force 9.0% pme mesh/force 1.150 Step Time 23475000 46950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48285e+03 2.41161e+04 1.77963e+04 1.67999e+02 3.35115e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60548e+04 -2.96811e+03 -2.58018e+05 6.50315e+02 -1.44366e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51196e+04 -8.92468e+04 8.07587e+05 2.95032e+02 -3.03647e+02 Constr. rmsd 2.95044e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23475999 vol min/aver 0.319! load imb.: force 8.3% pme mesh/force 1.149 Step Time 23476000 46952.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41798e+03 2.39650e+04 1.79313e+04 1.72398e+02 3.52543e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60184e+04 -3.00735e+03 -2.57979e+05 6.17188e+02 -1.44339e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56529e+04 -8.86857e+04 8.07617e+05 2.97887e+02 -1.97147e+02 Constr. rmsd 2.87534e-06 DD step 23476999 vol min/aver 0.323 load imb.: force 8.5% pme mesh/force 1.073 Step Time 23477000 46954.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49912e+03 2.41258e+04 1.81966e+04 2.30985e+02 3.41971e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59781e+04 -2.29921e+03 -2.58810e+05 6.12223e+02 -1.44046e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55361e+04 -8.85100e+04 8.07718e+05 2.97261e+02 -1.08090e+02 Constr. rmsd 3.04708e-06 DD step 23477999 vol min/aver 0.335 load imb.: force 8.2% pme mesh/force 1.149 Step Time 23478000 46956.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56936e+03 2.41855e+04 1.81626e+04 1.84427e+02 3.56183e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61904e+04 -2.98062e+03 -2.58606e+05 6.05408e+02 -1.44127e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55588e+04 -8.85684e+04 8.07802e+05 2.97383e+02 2.59646e+02 Constr. rmsd 2.95198e-06 DD step 23478999 vol min/aver 0.330 load imb.: force 13.4% pme mesh/force 1.099 Step Time 23479000 46958.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33521e+03 2.44889e+04 1.80154e+04 1.98538e+02 3.40346e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60370e+04 -2.14093e+03 -2.59614e+05 5.92649e+02 -1.44684e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49550e+04 -8.97286e+04 8.07854e+05 2.94151e+02 -3.97511e+01 Constr. rmsd 3.03231e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23479999 vol min/aver 0.342! load imb.: force 8.9% pme mesh/force 1.098 Step Time 23480000 46960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41550e+03 2.43981e+04 1.78789e+04 1.83835e+02 3.48100e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60516e+04 -3.17255e+03 -2.58185e+05 6.40593e+02 -1.44308e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56082e+04 -8.87000e+04 8.08056e+05 2.97647e+02 8.47449e+01 Constr. rmsd 3.00328e-06 DD step 23480999 vol min/aver 0.324 load imb.: force 9.5% pme mesh/force 1.145 Step Time 23481000 46962.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65362e+03 2.42620e+04 1.80787e+04 1.78309e+02 3.43730e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58250e+04 -2.05395e+03 -2.58969e+05 5.91345e+02 -1.43997e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52127e+04 -8.87839e+04 8.08129e+05 2.95530e+02 -2.00300e+01 Constr. rmsd 3.03555e-06 DD step 23481999 vol min/aver 0.315 load imb.: force 11.7% pme mesh/force 1.112 Step Time 23482000 46964.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48135e+03 2.39603e+04 1.80335e+04 1.94894e+02 3.37803e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58742e+04 -2.62410e+03 -2.58947e+05 6.60667e+02 -1.44988e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50082e+04 -8.99796e+04 8.08113e+05 2.94436e+02 2.35246e+02 Constr. rmsd 3.07117e-06 DD step 23482999 vol min/aver 0.321 load imb.: force 12.7% pme mesh/force 1.068 Step Time 23483000 46966.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22489e+03 2.42536e+04 1.80777e+04 1.88355e+02 3.50473e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59532e+04 -1.44386e+03 -2.60420e+05 6.11649e+02 -1.45050e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50561e+04 -8.99936e+04 8.08179e+05 2.94692e+02 2.63199e+02 Constr. rmsd 2.93346e-06 DD step 23483999 vol min/aver 0.328 load imb.: force 11.8% pme mesh/force 1.083 Step Time 23484000 46968.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.75500e+03 2.47757e+04 1.79731e+04 1.79760e+02 3.39926e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60209e+04 -2.80658e+03 -2.58591e+05 6.39634e+02 -1.43654e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55088e+04 -8.81453e+04 8.08194e+05 2.97115e+02 -2.33016e+02 Constr. rmsd 3.16256e-06 DD step 23484999 vol min/aver 0.331 load imb.: force 8.0% pme mesh/force 1.142 Step Time 23485000 46970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64700e+03 2.48121e+04 1.81999e+04 1.52983e+02 3.49382e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59804e+04 -2.29100e+03 -2.59158e+05 6.18764e+02 -1.43544e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55683e+04 -8.79756e+04 8.08197e+05 2.97433e+02 -2.07509e+02 Constr. rmsd 2.94628e-06 DD step 23485999 vol min/aver 0.316 load imb.: force 9.7% pme mesh/force 1.150 Step Time 23486000 46972.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62524e+03 2.48306e+04 1.78293e+04 1.51899e+02 3.47260e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58590e+04 -1.66089e+03 -2.59711e+05 6.03390e+02 -1.44000e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60854e+04 -8.79147e+04 8.08150e+05 3.00201e+02 2.18018e+02 Constr. rmsd 3.15974e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23486999 vol min/aver 0.314! load imb.: force 10.7% pme mesh/force 1.088 Step Time 23487000 46974.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48939e+03 2.40797e+04 1.80060e+04 1.65147e+02 3.45200e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57371e+04 -1.41251e+03 -2.60630e+05 6.24605e+02 -1.45489e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53923e+04 -9.00965e+04 8.08267e+05 2.96492e+02 1.10775e+02 Constr. rmsd 2.91565e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23487999 vol min/aver 0.319! load imb.: force 10.0% pme mesh/force 1.141 Step Time 23488000 46976.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46850e+03 2.44544e+04 1.78586e+04 1.46165e+02 3.46909e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57623e+04 -2.23865e+03 -2.59176e+05 5.95329e+02 -1.44661e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53886e+04 -8.92720e+04 8.08152e+05 2.96471e+02 2.47596e+02 Constr. rmsd 3.04980e-06 DD step 23488999 vol min/aver 0.317 load imb.: force 9.2% pme mesh/force 1.095 Step Time 23489000 46978.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52565e+03 2.44408e+04 1.79969e+04 1.63976e+02 3.40632e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56971e+04 -2.43694e+03 -2.58789e+05 6.11503e+02 -1.44383e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50292e+04 -8.93542e+04 8.08114e+05 2.94548e+02 -1.59017e+02 Constr. rmsd 3.00720e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23489999 vol min/aver 0.308! load imb.: force 10.4% pme mesh/force 1.134 Step Time 23490000 46980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55093e+03 2.49696e+04 1.80107e+04 1.91503e+02 3.36901e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57204e+04 -2.21145e+03 -2.59146e+05 6.28252e+02 -1.43918e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52906e+04 -8.86269e+04 8.08389e+05 2.95947e+02 -1.35119e+02 Constr. rmsd 2.98780e-06 DD step 23490999 vol min/aver 0.302 load imb.: force 10.2% pme mesh/force 1.074 Step Time 23491000 46982.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37486e+03 2.41464e+04 1.80584e+04 1.75993e+02 3.45573e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57186e+04 -2.32404e+03 -2.58878e+05 6.70319e+02 -1.44602e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54735e+04 -8.91285e+04 8.08344e+05 2.96926e+02 2.85081e+02 Constr. rmsd 2.99742e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23491999 vol min/aver 0.324! load imb.: force 9.7% pme mesh/force 1.071 Step Time 23492000 46984.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39533e+03 2.44904e+04 1.79871e+04 1.77109e+02 3.55367e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58291e+04 -2.04069e+03 -2.59052e+05 6.14267e+02 -1.44046e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57312e+04 -8.83144e+04 8.08318e+05 2.98306e+02 1.63906e+02 Constr. rmsd 3.15913e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23492999 vol min/aver 0.320! load imb.: force 11.2% pme mesh/force 1.094 Step Time 23493000 46986.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49339e+03 2.44937e+04 1.81173e+04 2.28529e+02 3.38036e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59139e+04 -2.30416e+03 -2.59098e+05 6.03947e+02 -1.44171e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52823e+04 -8.88888e+04 8.08321e+05 2.95903e+02 -3.11819e+02 Constr. rmsd 3.08232e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23493999 vol min/aver 0.322! load imb.: force 8.6% pme mesh/force 1.088 Step Time 23494000 46988.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64322e+03 2.44561e+04 1.80602e+04 2.02160e+02 3.34762e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59873e+04 -2.35844e+03 -2.58445e+05 6.33445e+02 -1.43474e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51061e+04 -8.83676e+04 8.08299e+05 2.94959e+02 -2.88980e+02 Constr. rmsd 2.85029e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23494999 vol min/aver 0.319! load imb.: force 9.4% pme mesh/force 1.084 Step Time 23495000 46990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45160e+03 2.44495e+04 1.79943e+04 1.79691e+02 3.32697e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59651e+04 -2.76936e+03 -2.57972e+05 6.20643e+02 -1.43753e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57046e+04 -8.80486e+04 8.08384e+05 2.98163e+02 -6.72534e+02 Constr. rmsd 3.12875e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23495999 vol min/aver 0.318! load imb.: force 9.0% pme mesh/force 1.076 Step Time 23496000 46992.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39504e+03 2.47598e+04 1.81606e+04 1.57079e+02 3.47398e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60465e+04 -2.46513e+03 -2.59038e+05 6.14719e+02 -1.43896e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53643e+04 -8.85313e+04 8.08641e+05 2.96342e+02 -1.01098e+02 Constr. rmsd 2.93212e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23496999 vol min/aver 0.317! load imb.: force 10.3% pme mesh/force 1.071 Step Time 23497000 46994.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52452e+03 2.42001e+04 1.79346e+04 1.99624e+02 3.46812e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59318e+04 -2.17335e+03 -2.59408e+05 6.21826e+02 -1.44700e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55199e+04 -8.91805e+04 8.08758e+05 2.97174e+02 4.31232e+02 Constr. rmsd 3.07430e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23497999 vol min/aver 0.315! load imb.: force 10.1% pme mesh/force 1.043 Step Time 23498000 46996.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57030e+03 2.44244e+04 1.79820e+04 2.22165e+02 3.35943e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58023e+04 -2.54099e+03 -2.59078e+05 6.33975e+02 -1.44624e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52427e+04 -8.93815e+04 8.08947e+05 2.95690e+02 3.03650e+02 Constr. rmsd 2.98824e-06 DD step 23498999 vol min/aver 0.335 load imb.: force 11.6% pme mesh/force 1.092 Step Time 23499000 46998.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49430e+03 2.40017e+04 1.79102e+04 2.06034e+02 3.43686e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59766e+04 -2.36217e+03 -2.59350e+05 6.33331e+02 -1.45053e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48485e+04 -9.02049e+04 8.08925e+05 2.93581e+02 -2.03189e+02 Constr. rmsd 2.96124e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23499999 vol min/aver 0.321! load imb.: force 7.3% pme mesh/force 1.065 Step Time 23500000 47000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55465e+03 2.42797e+04 1.79625e+04 1.72344e+02 3.38814e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60218e+04 -2.49989e+03 -2.59158e+05 6.28926e+02 -1.44650e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55208e+04 -8.91293e+04 8.08842e+05 2.97179e+02 -2.62095e+02 Constr. rmsd 3.00817e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23500999 vol min/aver 0.332! load imb.: force 8.4% pme mesh/force 1.061 Step Time 23501000 47002.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56933e+03 2.45604e+04 1.80025e+04 1.68645e+02 3.40212e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60228e+04 -2.62994e+03 -2.58590e+05 6.33728e+02 -1.43860e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55354e+04 -8.83246e+04 8.08924e+05 2.97258e+02 4.26056e+01 Constr. rmsd 3.07515e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23501999 vol min/aver 0.304! load imb.: force 13.0% pme mesh/force 1.046 Step Time 23502000 47004.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47797e+03 2.43161e+04 1.79351e+04 1.77905e+02 3.35843e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62998e+04 -2.04047e+03 -2.59808e+05 6.68701e+02 -1.44615e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48762e+04 -8.97386e+04 8.08832e+05 2.93729e+02 2.57639e+02 Constr. rmsd 3.12289e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23502999 vol min/aver 0.340! load imb.: force 11.2% pme mesh/force 1.060 Step Time 23503000 47006.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46701e+03 2.41106e+04 1.81727e+04 1.98800e+02 3.40270e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61603e+04 -1.48065e+03 -2.60549e+05 6.41177e+02 -1.44876e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43269e+04 -9.05495e+04 8.08876e+05 2.90789e+02 -4.30128e+00 Constr. rmsd 3.12856e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23503999 vol min/aver 0.340! load imb.: force 11.2% pme mesh/force 1.082 Step Time 23504000 47008.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52127e+03 2.42407e+04 1.79201e+04 1.81581e+02 3.41537e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60892e+04 -1.93074e+03 -2.59921e+05 6.10267e+02 -1.44874e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48489e+04 -9.00248e+04 8.08859e+05 2.93583e+02 -3.19665e+02 Constr. rmsd 2.94687e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23504999 vol min/aver 0.336! load imb.: force 11.6% pme mesh/force 1.076 Step Time 23505000 47010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38724e+03 2.43796e+04 1.80112e+04 1.98315e+02 3.47482e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59326e+04 -3.03102e+03 -2.58165e+05 6.26913e+02 -1.44185e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46133e+04 -8.95721e+04 8.08809e+05 2.92322e+02 -6.73473e+01 Constr. rmsd 2.96222e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23505999 vol min/aver 0.339! load imb.: force 9.2% pme mesh/force 1.061 Step Time 23506000 47012.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38723e+03 2.45172e+04 1.79117e+04 1.73094e+02 3.47664e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60123e+04 -2.61086e+03 -2.58568e+05 6.38718e+02 -1.44062e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51590e+04 -8.89028e+04 8.08884e+05 2.95243e+02 -5.14078e+02 Constr. rmsd 3.00670e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23506999 vol min/aver 0.316! load imb.: force 10.1% pme mesh/force 1.082 Step Time 23507000 47014.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51817e+03 2.42789e+04 1.79688e+04 1.65279e+02 3.44652e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60600e+04 -2.43436e+03 -2.58815e+05 6.88412e+02 -1.44123e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53159e+04 -8.88072e+04 8.08976e+05 2.96083e+02 7.66698e+01 Constr. rmsd 2.87483e-06 DD step 23507999 vol min/aver 0.338 load imb.: force 12.3% pme mesh/force 1.067 Step Time 23508000 47016.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47245e+03 2.44278e+04 1.77851e+04 1.59171e+02 3.39228e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57401e+04 -2.44340e+03 -2.58670e+05 6.18022e+02 -1.44519e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47434e+04 -8.97753e+04 8.09041e+05 2.93018e+02 -4.25299e+02 Constr. rmsd 2.97578e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23508999 vol min/aver 0.329! load imb.: force 12.5% pme mesh/force 1.107 Step Time 23509000 47018.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62080e+03 2.44898e+04 1.80057e+04 1.89004e+02 3.38480e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61754e+04 -2.35810e+03 -2.59202e+05 6.52893e+02 -1.44042e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57558e+04 -8.82861e+04 8.09108e+05 2.98437e+02 -2.92254e+02 Constr. rmsd 2.84520e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23509999 vol min/aver 0.320! load imb.: force 20.9% pme mesh/force 0.998 Step Time 23510000 47020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46080e+03 2.43074e+04 1.80726e+04 2.15187e+02 3.42493e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62428e+04 -1.87948e+03 -2.59870e+05 6.13040e+02 -1.44412e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53587e+04 -8.90537e+04 8.09142e+05 2.96312e+02 2.78791e+02 Constr. rmsd 3.08244e-06 DD step 23510999 vol min/aver 0.340 load imb.: force 11.3% pme mesh/force 1.081 Step Time 23511000 47022.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58495e+03 2.43353e+04 1.81255e+04 1.61809e+02 3.53799e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59391e+04 -1.74605e+03 -2.59447e+05 6.84153e+02 -1.43824e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57537e+04 -8.80704e+04 8.09230e+05 2.98426e+02 1.11324e+03 Constr. rmsd 2.94733e-06 DD step 23511999 vol min/aver 0.334 load imb.: force 8.7% pme mesh/force 1.079 Step Time 23512000 47024.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53515e+03 2.44396e+04 1.80978e+04 2.17837e+02 3.47240e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59680e+04 -2.27847e+03 -2.58540e+05 6.17612e+02 -1.43470e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51045e+04 -8.83660e+04 8.09094e+05 2.94951e+02 -3.50367e+02 Constr. rmsd 3.03248e-06 DD step 23512999 vol min/aver 0.336 load imb.: force 10.3% pme mesh/force 1.074 Step Time 23513000 47026.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40851e+03 2.43112e+04 1.78461e+04 2.34545e+02 3.43280e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60976e+04 -2.09565e+03 -2.58964e+05 6.18100e+02 -1.44111e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53790e+04 -8.87318e+04 8.09086e+05 2.96420e+02 6.44506e-01 Constr. rmsd 3.05561e-06 DD step 23513999 vol min/aver 0.335 load imb.: force 9.4% pme mesh/force 1.069 Step Time 23514000 47028.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43610e+03 2.39376e+04 1.79296e+04 1.91025e+02 3.36958e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59458e+04 -2.32674e+03 -2.58642e+05 5.75153e+02 -1.44584e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43430e+04 -9.02408e+04 8.09052e+05 2.90875e+02 -1.18381e+02 Constr. rmsd 2.96967e-06 DD step 23514999 vol min/aver 0.342 load imb.: force 10.0% pme mesh/force 1.069 Step Time 23515000 47030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41047e+03 2.42826e+04 1.76731e+04 1.75487e+02 3.39628e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58886e+04 -2.51573e+03 -2.58921e+05 5.87522e+02 -1.45022e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46414e+04 -9.03810e+04 8.09262e+05 2.92472e+02 1.14466e+02 Constr. rmsd 2.98513e-06 DD step 23515999 vol min/aver 0.352 load imb.: force 10.6% pme mesh/force 1.088 Step Time 23516000 47032.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58424e+03 2.39792e+04 1.77357e+04 1.85460e+02 3.36746e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59322e+04 -2.39045e+03 -2.58834e+05 6.11803e+02 -1.44828e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47166e+04 -9.01116e+04 8.09280e+05 2.92875e+02 -1.19379e+02 Constr. rmsd 3.05184e-06 DD step 23516999 vol min/aver 0.314 load imb.: force 10.1% pme mesh/force 1.085 Step Time 23517000 47034.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63594e+03 2.40069e+04 1.78825e+04 2.09990e+02 3.44398e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58249e+04 -2.36456e+03 -2.59483e+05 6.23986e+02 -1.45219e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50260e+04 -9.01933e+04 8.09268e+05 2.94531e+02 -1.61879e+02 Constr. rmsd 2.94500e-06 DD step 23517999 vol min/aver 0.332 load imb.: force 9.3% pme mesh/force 1.075 Step Time 23518000 47036.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35571e+03 2.40225e+04 1.79805e+04 1.70082e+02 3.50529e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61547e+04 -2.41197e+03 -2.58860e+05 6.50427e+02 -1.44432e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50562e+04 -8.93761e+04 8.09391e+05 2.94693e+02 2.18467e+02 Constr. rmsd 3.08167e-06 DD step 23518999 vol min/aver 0.315 load imb.: force 11.4% pme mesh/force 1.065 Step Time 23519000 47038.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59622e+03 2.43141e+04 1.77889e+04 1.63447e+02 3.35249e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59423e+04 -2.20934e+03 -2.58999e+05 6.16658e+02 -1.44434e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55819e+04 -8.88520e+04 8.09349e+05 2.97506e+02 -1.00952e+02 Constr. rmsd 3.00004e-06 DD step 23519999 vol min/aver 0.316 load imb.: force 9.6% pme mesh/force 1.078 Step Time 23520000 47040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49801e+03 2.40912e+04 1.78661e+04 2.21557e+02 3.44647e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59960e+04 -2.58222e+03 -2.58631e+05 6.20479e+02 -1.44473e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46710e+04 -8.98019e+04 8.09535e+05 2.92631e+02 -3.73016e+02 Constr. rmsd 2.91112e-06 DD step 23520999 vol min/aver 0.351 load imb.: force 10.4% pme mesh/force 1.094 Step Time 23521000 47042.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43582e+03 2.45033e+04 1.80794e+04 1.88251e+02 3.44960e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58084e+04 -2.64438e+03 -2.58855e+05 6.53068e+02 -1.44382e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53444e+04 -8.90373e+04 8.09654e+05 2.96235e+02 1.24876e+01 Constr. rmsd 2.99585e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23521999 vol min/aver 0.330! load imb.: force 11.3% pme mesh/force 1.077 Step Time 23522000 47044.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34959e+03 2.40158e+04 1.79781e+04 1.91459e+02 3.44508e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60969e+04 -1.82672e+03 -2.60124e+05 6.14947e+02 -1.45258e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48687e+04 -9.03897e+04 8.09760e+05 2.93689e+02 5.97479e+02 Constr. rmsd 3.01959e-06 DD step 23522999 vol min/aver 0.307 load imb.: force 11.1% pme mesh/force 1.060 Step Time 23523000 47046.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44151e+03 2.41404e+04 1.78843e+04 1.98266e+02 3.46138e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61131e+04 -2.04384e+03 -2.59830e+05 6.53273e+02 -1.44981e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49263e+04 -9.00549e+04 8.09789e+05 2.93997e+02 2.66271e+02 Constr. rmsd 3.02841e-06 DD step 23523999 vol min/aver 0.315 load imb.: force 8.9% pme mesh/force 1.094 Step Time 23524000 47048.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32732e+03 2.46990e+04 1.78017e+04 2.10361e+02 3.41316e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58655e+04 -2.92565e+03 -2.58233e+05 6.67913e+02 -1.44173e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55102e+04 -8.86631e+04 8.09640e+05 2.97122e+02 -3.72727e+02 Constr. rmsd 3.04192e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23524999 vol min/aver 0.336! load imb.: force 10.1% pme mesh/force 1.085 Step Time 23525000 47050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51286e+03 2.45965e+04 1.78471e+04 2.21474e+02 3.32800e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61238e+04 -2.28598e+03 -2.59338e+05 6.14190e+02 -1.44380e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55983e+04 -8.87818e+04 8.09642e+05 2.97594e+02 -5.56866e+02 Constr. rmsd 2.99868e-06 DD step 23525999 vol min/aver 0.321 load imb.: force 11.2% pme mesh/force 1.068 Step Time 23526000 47052.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60404e+03 2.46501e+04 1.78698e+04 2.01446e+02 3.41659e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60921e+04 -2.24204e+03 -2.59163e+05 6.11323e+02 -1.43959e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54838e+04 -8.84755e+04 8.09696e+05 2.96981e+02 1.28631e+02 Constr. rmsd 2.95252e-06 DD step 23526999 vol min/aver 0.329 load imb.: force 12.2% pme mesh/force 1.094 Step Time 23527000 47054.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46771e+03 2.44487e+04 1.79013e+04 1.77924e+02 3.35826e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59654e+04 -1.85208e+03 -2.59208e+05 6.25273e+02 -1.44115e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52949e+04 -8.88202e+04 8.09729e+05 2.95970e+02 9.68422e+01 Constr. rmsd 2.99955e-06 DD step 23527999 vol min/aver 0.326 load imb.: force 8.9% pme mesh/force 1.097 Step Time 23528000 47056.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46254e+03 2.40416e+04 1.78892e+04 2.04635e+02 3.46564e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61574e+04 -1.92749e+03 -2.59583e+05 6.27364e+02 -1.44662e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55097e+04 -8.91521e+04 8.09803e+05 2.97120e+02 2.42336e+02 Constr. rmsd 2.98747e-06 DD step 23528999 vol min/aver 0.340 load imb.: force 13.0% pme mesh/force 1.053 Step Time 23529000 47058.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44947e+03 2.44880e+04 1.79521e+04 2.10739e+02 3.50670e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62109e+04 -1.65826e+03 -2.59521e+05 6.37305e+02 -1.43724e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47347e+04 -8.89888e+04 8.09843e+05 2.92971e+02 2.36441e+02 Constr. rmsd 2.93124e-06 DD step 23529999 vol min/aver 0.319 load imb.: force 10.7% pme mesh/force 1.074 Step Time 23530000 47060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55585e+03 2.40963e+04 1.79595e+04 1.74745e+02 3.48364e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59871e+04 -2.06599e+03 -2.59437e+05 6.33364e+02 -1.44613e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51070e+04 -8.95056e+04 8.09930e+05 2.94965e+02 3.13025e+02 Constr. rmsd 2.98848e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23530999 vol min/aver 0.322! load imb.: force 8.5% pme mesh/force 1.064 Step Time 23531000 47062.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49374e+03 2.40982e+04 1.78819e+04 2.09220e+02 3.46580e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61715e+04 -1.91390e+03 -2.59476e+05 6.65069e+02 -1.44405e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49914e+04 -8.94131e+04 8.09919e+05 2.94346e+02 5.10024e+02 Constr. rmsd 2.87942e-06 DD step 23531999 vol min/aver 0.313 load imb.: force 11.2% pme mesh/force 1.097 Step Time 23532000 47064.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49475e+03 2.43096e+04 1.76862e+04 1.86383e+02 3.47487e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62149e+04 -2.55075e+03 -2.59269e+05 6.41584e+02 -1.44812e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52064e+04 -8.96055e+04 8.09964e+05 2.95496e+02 4.88573e+01 Constr. rmsd 3.01359e-06 DD step 23532999 vol min/aver 0.329 load imb.: force 11.0% pme mesh/force 1.066 Step Time 23533000 47066.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60159e+03 2.42909e+04 1.79986e+04 2.14135e+02 3.47744e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60606e+04 -2.25893e+03 -2.59141e+05 6.58176e+02 -1.44099e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47673e+04 -8.93316e+04 8.10010e+05 2.93146e+02 -1.33717e+02 Constr. rmsd 3.01774e-06 DD step 23533999 vol min/aver 0.348 load imb.: force 12.0% pme mesh/force 1.107 Step Time 23534000 47068.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51840e+03 2.45530e+04 1.76346e+04 1.62821e+02 3.37946e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60283e+04 -2.12112e+03 -2.59443e+05 6.11641e+02 -1.44676e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46799e+04 -8.99960e+04 8.10118e+05 2.92678e+02 1.77874e+02 Constr. rmsd 2.93420e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23534999 vol min/aver 0.348! load imb.: force 8.4% pme mesh/force 1.078 Step Time 23535000 47070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48478e+03 2.40230e+04 1.79215e+04 2.09122e+02 3.44438e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60637e+04 -2.23793e+03 -2.59662e+05 6.35093e+02 -1.45119e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50590e+04 -9.00598e+04 8.10005e+05 2.94708e+02 -1.77894e+01 Constr. rmsd 3.00824e-06 DD step 23535999 vol min/aver 0.340 load imb.: force 8.8% pme mesh/force 1.098 Step Time 23536000 47072.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62291e+03 2.40230e+04 1.79950e+04 1.80173e+02 3.43154e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60045e+04 -2.00935e+03 -2.59367e+05 6.03449e+02 -1.44515e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49155e+04 -8.96000e+04 8.09941e+05 2.93939e+02 -2.87151e+02 Constr. rmsd 2.93602e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23536999 vol min/aver 0.341! load imb.: force 10.9% pme mesh/force 1.086 Step Time 23537000 47074.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56479e+03 2.40732e+04 1.78675e+04 1.73878e+02 3.31871e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61037e+04 -2.64551e+03 -2.59287e+05 6.08378e+02 -1.45222e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46135e+04 -9.06088e+04 8.10091e+05 2.92323e+02 -4.10876e+02 Constr. rmsd 2.90529e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23537999 vol min/aver 0.351! load imb.: force 16.5% pme mesh/force 1.077 Step Time 23538000 47076.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34924e+03 2.43330e+04 1.79291e+04 1.79940e+02 3.42643e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59089e+04 -2.81718e+03 -2.58922e+05 6.31278e+02 -1.44981e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51932e+04 -8.97877e+04 8.10133e+05 2.95426e+02 -1.54810e+02 Constr. rmsd 2.97219e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23538999 vol min/aver 0.346! load imb.: force 7.2% pme mesh/force 1.078 Step Time 23539000 47078.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45487e+03 2.40254e+04 1.76683e+04 1.91775e+02 3.41233e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60126e+04 -1.90084e+03 -2.60007e+05 6.52528e+02 -1.45490e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45995e+04 -9.08907e+04 8.10204e+05 2.92248e+02 1.66468e+02 Constr. rmsd 2.89895e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23539999 vol min/aver 0.327! load imb.: force 10.8% pme mesh/force 1.054 Step Time 23540000 47080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46978e+03 2.41712e+04 1.78406e+04 1.97871e+02 3.36766e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57307e+04 -2.14012e+03 -2.58875e+05 5.99255e+02 -1.44639e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51928e+04 -8.94458e+04 8.10259e+05 2.95423e+02 1.95300e+02 Constr. rmsd 3.18986e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23540999 vol min/aver 0.338! load imb.: force 9.0% pme mesh/force 1.070 Step Time 23541000 47082.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48792e+03 2.42934e+04 1.78050e+04 2.14752e+02 3.42224e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56092e+04 -1.89690e+03 -2.58934e+05 5.83729e+02 -1.44415e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50223e+04 -8.93927e+04 8.10393e+05 2.94511e+02 3.17265e+02 Constr. rmsd 2.95045e-06 DD step 23541999 vol min/aver 0.335 load imb.: force 11.1% pme mesh/force 1.092 Step Time 23542000 47084.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45162e+03 2.43195e+04 1.80685e+04 1.92191e+02 3.34448e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56013e+04 -1.96956e+03 -2.60128e+05 6.15776e+02 -1.45504e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50846e+04 -9.04193e+04 8.10432e+05 2.94844e+02 -1.31095e+02 Constr. rmsd 2.88729e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23542999 vol min/aver 0.336! load imb.: force 12.0% pme mesh/force 1.072 Step Time 23543000 47086.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47565e+03 2.41704e+04 1.79904e+04 1.45638e+02 3.41596e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58345e+04 -2.53827e+03 -2.58978e+05 6.32094e+02 -1.44852e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47397e+04 -9.01121e+04 8.10475e+05 2.92998e+02 -2.38838e+02 Constr. rmsd 3.09279e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23543999 vol min/aver 0.350! load imb.: force 10.3% pme mesh/force 1.078 Step Time 23544000 47088.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40856e+03 2.42033e+04 1.79435e+04 2.06350e+02 3.43399e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58735e+04 -2.59446e+03 -2.59372e+05 6.20965e+02 -1.45276e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46518e+04 -9.06242e+04 8.10476e+05 2.92528e+02 -4.11086e+02 Constr. rmsd 2.89761e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23544999 vol min/aver 0.336! load imb.: force 11.2% pme mesh/force 1.075 Step Time 23545000 47090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39929e+03 2.43849e+04 1.78547e+04 1.71859e+02 3.48422e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60186e+04 -2.13709e+03 -2.59656e+05 6.37025e+02 -1.44843e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56099e+04 -8.92331e+04 8.10261e+05 2.97656e+02 3.58321e+02 Constr. rmsd 3.00312e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23545999 vol min/aver 0.325! load imb.: force 9.3% pme mesh/force 1.093 Step Time 23546000 47092.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44776e+03 2.47358e+04 1.78516e+04 1.81621e+02 3.47868e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58595e+04 -1.98029e+03 -2.59977e+05 6.15348e+02 -1.44787e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53939e+04 -8.93934e+04 8.10507e+05 2.96500e+02 3.29686e+02 Constr. rmsd 2.95413e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23546999 vol min/aver 0.314! load imb.: force 15.4% pme mesh/force 1.083 Step Time 23547000 47094.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62966e+03 2.44329e+04 1.79232e+04 2.05488e+02 3.45829e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58436e+04 -2.01351e+03 -2.59565e+05 6.83484e+02 -1.44402e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50534e+04 -8.93488e+04 8.10371e+05 2.94677e+02 -3.13065e-01 Constr. rmsd 2.97722e-06 DD step 23547999 vol min/aver 0.329 load imb.: force 8.5% pme mesh/force 1.097 Step Time 23548000 47096.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34384e+03 2.41454e+04 1.79961e+04 1.75931e+02 3.51055e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57804e+04 -2.78940e+03 -2.58555e+05 6.18839e+02 -1.44773e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56148e+04 -8.91586e+04 8.10512e+05 2.97682e+02 2.78599e+01 Constr. rmsd 2.98058e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23548999 vol min/aver 0.322! load imb.: force 11.8% pme mesh/force 1.106 Step Time 23549000 47098.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45368e+03 2.46746e+04 1.80215e+04 1.72906e+02 3.50689e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58659e+04 -2.54962e+03 -2.57993e+05 6.45282e+02 -1.43201e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54577e+04 -8.77437e+04 8.10545e+05 2.96842e+02 -1.18128e+02 Constr. rmsd 3.00685e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23549999 vol min/aver 0.334! load imb.: force 9.7% pme mesh/force 1.075 Step Time 23550000 47100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64677e+03 2.43236e+04 1.79161e+04 1.78593e+02 3.34197e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58231e+04 -2.16926e+03 -2.59473e+05 6.25606e+02 -1.44786e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53488e+04 -8.94373e+04 8.10686e+05 2.96258e+02 -4.79966e+02 Constr. rmsd 2.92047e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23550999 vol min/aver 0.332! load imb.: force 10.3% pme mesh/force 1.100 Step Time 23551000 47102.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65558e+03 2.42705e+04 1.78612e+04 1.74443e+02 3.45265e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57325e+04 -2.73478e+03 -2.58036e+05 5.84241e+02 -1.44040e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53135e+04 -8.87264e+04 8.10701e+05 2.96070e+02 -2.16410e+02 Constr. rmsd 3.08179e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23551999 vol min/aver 0.328! load imb.: force 12.0% pme mesh/force 1.099 Step Time 23552000 47104.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67083e+03 2.43435e+04 1.78392e+04 1.78751e+02 3.48666e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60151e+04 -3.06763e+03 -2.57953e+05 6.24552e+02 -1.43862e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47886e+04 -8.90731e+04 8.10607e+05 2.93260e+02 9.46462e+00 Constr. rmsd 2.94887e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23552999 vol min/aver 0.316! load imb.: force 12.1% pme mesh/force 1.089 Step Time 23553000 47106.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37928e+03 2.46416e+04 1.77984e+04 1.67298e+02 3.43332e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56528e+04 -2.85471e+03 -2.57548e+05 6.53366e+02 -1.43676e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48443e+04 -8.88320e+04 8.10574e+05 2.93558e+02 -4.64648e+02 Constr. rmsd 3.04159e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23553999 vol min/aver 0.340! load imb.: force 11.2% pme mesh/force 1.135 Step Time 23554000 47108.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59362e+03 2.44096e+04 1.77860e+04 1.73100e+02 3.61407e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59483e+04 -1.71328e+03 -2.59535e+05 6.68224e+02 -1.44055e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53597e+04 -8.86957e+04 8.10803e+05 2.96317e+02 4.54019e+02 Constr. rmsd 2.97675e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23554999 vol min/aver 0.325! load imb.: force 8.4% pme mesh/force 1.062 Step Time 23555000 47110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44914e+03 2.46066e+04 1.78423e+04 1.99864e+02 3.46684e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57645e+04 -3.26634e+03 -2.58004e+05 6.95611e+02 -1.44245e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54245e+04 -8.88209e+04 8.10786e+05 2.96664e+02 2.75600e+01 Constr. rmsd 3.06697e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23555999 vol min/aver 0.344! load imb.: force 11.4% pme mesh/force 1.110 Step Time 23556000 47112.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47456e+03 2.45975e+04 1.77105e+04 2.32369e+02 3.28923e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57688e+04 -2.13573e+03 -2.58589e+05 6.51739e+02 -1.44000e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60927e+04 -8.79069e+04 8.10747e+05 3.00240e+02 -1.59554e+02 Constr. rmsd 3.00525e-06 DD step 23556999 vol min/aver 0.347 load imb.: force 10.6% pme mesh/force 1.105 Step Time 23557000 47114.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42459e+03 2.42617e+04 1.80139e+04 1.76192e+02 3.52464e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57907e+04 -2.17558e+03 -2.58346e+05 6.72132e+02 -1.43658e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52710e+04 -8.83866e+04 8.10714e+05 2.95842e+02 -1.78367e+02 Constr. rmsd 2.98719e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23557999 vol min/aver 0.336! load imb.: force 11.3% pme mesh/force 1.118 Step Time 23558000 47116.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40204e+03 2.44005e+04 1.79049e+04 1.57927e+02 3.53873e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57899e+04 -2.86982e+03 -2.57479e+05 6.16976e+02 -1.43538e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57446e+04 -8.77937e+04 8.10863e+05 2.98377e+02 -1.15006e+01 Constr. rmsd 3.00586e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23558999 vol min/aver 0.334! load imb.: force 11.8% pme mesh/force 1.088 Step Time 23559000 47118.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51511e+03 2.38641e+04 1.79171e+04 1.74953e+02 3.40730e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60553e+04 -1.89130e+03 -2.59135e+05 5.86978e+02 -1.44505e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58472e+04 -8.86581e+04 8.10862e+05 2.98926e+02 1.53478e+02 Constr. rmsd 3.11351e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23559999 vol min/aver 0.324! load imb.: force 11.0% pme mesh/force 1.106 Step Time 23560000 47120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47086e+03 2.46154e+04 1.77340e+04 2.10424e+02 3.45158e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60352e+04 -2.69788e+03 -2.58079e+05 5.97434e+02 -1.43662e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53497e+04 -8.83124e+04 8.10806e+05 2.96263e+02 2.76252e+01 Constr. rmsd 2.96793e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23560999 vol min/aver 0.322! load imb.: force 9.6% pme mesh/force 1.102 Step Time 23561000 47122.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46130e+03 2.43545e+04 1.77839e+04 1.93176e+02 3.37381e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58443e+04 -2.65121e+03 -2.58278e+05 6.10804e+02 -1.44308e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54087e+04 -8.88989e+04 8.10725e+05 2.96579e+02 -1.98167e+02 Constr. rmsd 2.92290e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23561999 vol min/aver 0.330! load imb.: force 7.8% pme mesh/force 1.105 Step Time 23562000 47124.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28783e+03 2.42786e+04 1.77028e+04 1.66021e+02 3.39660e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57745e+04 -1.60246e+03 -2.59238e+05 6.12472e+02 -1.44622e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47248e+04 -8.98971e+04 8.10810e+05 2.92918e+02 -1.04669e+02 Constr. rmsd 2.90751e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23562999 vol min/aver 0.331! load imb.: force 11.2% pme mesh/force 1.135 Step Time 23563000 47126.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47783e+03 2.42647e+04 1.78523e+04 2.00054e+02 3.31238e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58305e+04 -2.42949e+03 -2.58731e+05 6.14487e+02 -1.44609e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50924e+04 -8.95162e+04 8.11012e+05 2.94886e+02 4.17249e+01 Constr. rmsd 2.97284e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23563999 vol min/aver 0.311! load imb.: force 10.5% pme mesh/force 1.087 Step Time 23564000 47128.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53397e+03 2.42043e+04 1.78381e+04 1.73805e+02 3.48479e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60776e+04 -2.47724e+03 -2.58823e+05 6.26126e+02 -1.44362e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50545e+04 -8.93071e+04 8.11045e+05 2.94683e+02 -1.33304e+02 Constr. rmsd 3.17386e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23564999 vol min/aver 0.323! load imb.: force 17.7% pme mesh/force 1.083 Step Time 23565000 47130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64907e+03 2.39099e+04 1.81111e+04 2.05726e+02 3.48645e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59825e+04 -2.04027e+03 -2.59445e+05 6.91766e+02 -1.44449e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49200e+04 -8.95288e+04 8.11256e+05 2.93963e+02 2.96196e+02 Constr. rmsd 2.88242e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23565999 vol min/aver 0.361! load imb.: force 10.2% pme mesh/force 1.156 Step Time 23566000 47132.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50773e+03 2.44505e+04 1.78811e+04 1.74506e+02 3.44063e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57854e+04 -2.85880e+03 -2.58613e+05 6.49305e+02 -1.44582e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54280e+04 -8.91544e+04 8.11247e+05 2.96683e+02 -3.18812e+02 Constr. rmsd 3.02087e-06 DD step 23566999 vol min/aver 0.337 load imb.: force 9.9% pme mesh/force 1.102 Step Time 23567000 47134.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38781e+03 2.45973e+04 1.79040e+04 1.66827e+02 3.39277e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57846e+04 -2.77864e+03 -2.58683e+05 6.32049e+02 -1.44597e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51209e+04 -8.94757e+04 8.11148e+05 2.95039e+02 -1.26152e+02 Constr. rmsd 2.88016e-06 DD step 23567999 vol min/aver 0.327 load imb.: force 15.7% pme mesh/force 1.105 Step Time 23568000 47136.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25085e+03 2.44322e+04 1.79864e+04 1.72090e+02 3.40985e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60260e+04 -2.70359e+03 -2.58556e+05 6.19949e+02 -1.44363e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51175e+04 -8.92452e+04 8.11129e+05 2.95020e+02 -1.48227e+02 Constr. rmsd 2.88798e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23568999 vol min/aver 0.331! load imb.: force 7.9% pme mesh/force 1.083 Step Time 23569000 47138.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49135e+03 2.42094e+04 1.80403e+04 1.28839e+02 3.54373e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58189e+04 -2.36993e+03 -2.58455e+05 6.29152e+02 -1.43963e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50750e+04 -8.88884e+04 8.11272e+05 2.94793e+02 -1.58975e+02 Constr. rmsd 2.90067e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23569999 vol min/aver 0.322! load imb.: force 15.2% pme mesh/force 1.074 Step Time 23570000 47140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29682e+03 2.40383e+04 1.79053e+04 1.98562e+02 3.54126e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61797e+04 -2.73822e+03 -2.58331e+05 6.30689e+02 -1.44279e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45692e+04 -8.97094e+04 8.11171e+05 2.92086e+02 -3.51541e+02 Constr. rmsd 3.03649e-06 DD step 23570999 vol min/aver 0.315 load imb.: force 10.3% pme mesh/force 1.083 Step Time 23571000 47142.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37312e+03 2.45994e+04 1.80883e+04 1.65356e+02 3.33807e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56432e+04 -2.92592e+03 -2.57502e+05 6.30279e+02 -1.43591e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50610e+04 -8.85297e+04 8.11224e+05 2.94718e+02 -7.69875e+02 Constr. rmsd 2.98033e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23571999 vol min/aver 0.306! load imb.: force 10.6% pme mesh/force 1.053 Step Time 23572000 47144.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40405e+03 2.44149e+04 1.78905e+04 2.09704e+02 3.47960e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59719e+04 -2.96335e+03 -2.58447e+05 6.51029e+02 -1.44388e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59528e+04 -8.84354e+04 8.11490e+05 2.99491e+02 6.65843e+02 Constr. rmsd 2.99608e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23572999 vol min/aver 0.341! load imb.: force 9.3% pme mesh/force 1.092 Step Time 23573000 47146.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44503e+03 2.47327e+04 1.80201e+04 1.57019e+02 3.46947e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56323e+04 -2.28323e+03 -2.58757e+05 6.51045e+02 -1.43933e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55701e+04 -8.83624e+04 8.11644e+05 2.97443e+02 6.00449e+00 Constr. rmsd 3.06234e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23573999 vol min/aver 0.326! load imb.: force 9.9% pme mesh/force 1.139 Step Time 23574000 47148.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62200e+03 2.46912e+04 1.79107e+04 1.46455e+02 3.41261e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57445e+04 -2.02167e+03 -2.59345e+05 6.13514e+02 -1.44226e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58318e+04 -8.83940e+04 8.11459e+05 2.98844e+02 -1.51225e+02 Constr. rmsd 3.05236e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23574999 vol min/aver 0.336! load imb.: force 9.1% pme mesh/force 1.105 Step Time 23575000 47150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58920e+03 2.41650e+04 1.77871e+04 1.98089e+02 3.38350e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57600e+04 -2.51508e+03 -2.58993e+05 6.07946e+02 -1.45017e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54199e+04 -8.95972e+04 8.11435e+05 2.96639e+02 -2.20354e+02 Constr. rmsd 2.99440e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23575999 vol min/aver 0.343! load imb.: force 9.0% pme mesh/force 1.100 Step Time 23576000 47152.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37099e+03 2.41958e+04 1.79523e+04 2.23179e+02 3.49295e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58546e+04 -2.48957e+03 -2.58569e+05 5.96672e+02 -1.44372e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56925e+04 -8.86793e+04 8.11580e+05 2.98099e+02 5.28381e+00 Constr. rmsd 2.91875e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23576999 vol min/aver 0.337! load imb.: force 11.6% pme mesh/force 1.071 Step Time 23577000 47154.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62550e+03 2.43597e+04 1.79462e+04 2.11781e+02 3.46917e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58384e+04 -2.68171e+03 -2.58931e+05 5.89576e+02 -1.44572e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48770e+04 -8.96953e+04 8.11860e+05 2.93733e+02 -8.98961e+01 Constr. rmsd 2.90401e-06 DD step 23577999 vol min/aver 0.315 load imb.: force 9.1% pme mesh/force 1.107 Step Time 23578000 47156.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61056e+03 2.45398e+04 1.79675e+04 1.52481e+02 3.42680e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58231e+04 -2.36511e+03 -2.58680e+05 6.30925e+02 -1.43894e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56901e+04 -8.82038e+04 8.11674e+05 2.98085e+02 -1.89424e+02 Constr. rmsd 3.00130e-06 DD step 23578999 vol min/aver 0.305 load imb.: force 9.0% pme mesh/force 1.087 Step Time 23579000 47158.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42598e+03 2.40785e+04 1.78678e+04 2.06179e+02 3.38373e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58283e+04 -1.94123e+03 -2.59700e+05 6.44701e+02 -1.45206e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54783e+04 -8.97282e+04 8.11683e+05 2.96952e+02 3.81587e+02 Constr. rmsd 3.03863e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23579999 vol min/aver 0.299! load imb.: force 11.4% pme mesh/force 1.051 Step Time 23580000 47160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43054e+03 2.42948e+04 1.80426e+04 1.91069e+02 3.47180e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55539e+04 -1.67550e+03 -2.59231e+05 6.08671e+02 -1.44313e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53933e+04 -8.89195e+04 8.11615e+05 2.96497e+02 -6.39431e+01 Constr. rmsd 2.87188e-06 DD step 23580999 vol min/aver 0.313 load imb.: force 8.4% pme mesh/force 1.112 Step Time 23581000 47162.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39335e+03 2.41814e+04 1.77653e+04 1.88181e+02 3.38902e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60034e+04 -2.35136e+03 -2.58711e+05 6.25985e+02 -1.44516e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44572e+04 -9.00583e+04 8.11573e+05 2.91486e+02 8.39971e+01 Constr. rmsd 3.05034e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23581999 vol min/aver 0.337! load imb.: force 10.2% pme mesh/force 1.140 Step Time 23582000 47164.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.75835e+03 2.40739e+04 1.77111e+04 1.58323e+02 3.44876e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60761e+04 -2.13296e+03 -2.59025e+05 6.40717e+02 -1.44290e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53442e+04 -8.89461e+04 8.11591e+05 2.96234e+02 -4.41860e+02 Constr. rmsd 2.93485e-06 DD step 23582999 vol min/aver 0.312 load imb.: force 9.4% pme mesh/force 1.072 Step Time 23583000 47166.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53675e+03 2.43062e+04 1.79392e+04 1.89171e+02 3.52174e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60991e+04 -1.94164e+03 -2.59645e+05 6.28534e+02 -1.44366e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52830e+04 -8.90835e+04 8.11777e+05 2.95906e+02 -6.11549e+01 Constr. rmsd 3.07323e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23583999 vol min/aver 0.314! load imb.: force 8.8% pme mesh/force 1.117 Step Time 23584000 47168.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50596e+03 2.44750e+04 1.79369e+04 2.06293e+02 3.42708e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57893e+04 -2.94669e+03 -2.58849e+05 6.07725e+02 -1.44847e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57265e+04 -8.91209e+04 8.11755e+05 2.98280e+02 -3.44219e+02 Constr. rmsd 2.99061e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23584999 vol min/aver 0.324! load imb.: force 9.6% pme mesh/force 1.089 Step Time 23585000 47170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57040e+03 2.43165e+04 1.78937e+04 1.75130e+02 3.49242e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57873e+04 -1.71406e+03 -2.59586e+05 6.44617e+02 -1.44420e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58210e+04 -8.85993e+04 8.11840e+05 2.98786e+02 8.86345e+01 Constr. rmsd 3.09475e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23585999 vol min/aver 0.334! load imb.: force 10.3% pme mesh/force 1.131 Step Time 23586000 47172.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47100e+03 2.42255e+04 1.82163e+04 2.00285e+02 3.59526e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56081e+04 -2.11835e+03 -2.59217e+05 6.27102e+02 -1.44391e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47988e+04 -8.95924e+04 8.12005e+05 2.93315e+02 1.14269e+02 Constr. rmsd 3.02771e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23586999 vol min/aver 0.321! load imb.: force 9.5% pme mesh/force 1.132 Step Time 23587000 47174.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52161e+03 2.44656e+04 1.80455e+04 1.99618e+02 3.55136e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58754e+04 -3.12951e+03 -2.57938e+05 6.21622e+02 -1.43787e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49524e+04 -8.88346e+04 8.11963e+05 2.94137e+02 -4.05770e+02 Constr. rmsd 2.97749e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23587999 vol min/aver 0.319! load imb.: force 8.8% pme mesh/force 1.117 Step Time 23588000 47176.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41299e+03 2.44388e+04 1.78712e+04 1.84058e+02 3.46261e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57385e+04 -2.60006e+03 -2.59134e+05 6.02572e+02 -1.45023e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52500e+04 -8.97732e+04 8.12055e+05 2.95729e+02 -5.69976e+01 Constr. rmsd 2.91091e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23588999 vol min/aver 0.310! load imb.: force 11.8% pme mesh/force 1.102 Step Time 23589000 47178.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56703e+03 2.43068e+04 1.78819e+04 1.72295e+02 3.56500e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58047e+04 -2.90349e+03 -2.57777e+05 6.75964e+02 -1.43707e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51198e+04 -8.85875e+04 8.11946e+05 2.95033e+02 -5.73070e+01 Constr. rmsd 2.97892e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23589999 vol min/aver 0.308! load imb.: force 10.2% pme mesh/force 1.113 Step Time 23590000 47180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50927e+03 2.40584e+04 1.78898e+04 2.03125e+02 3.44991e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58421e+04 -2.38962e+03 -2.58995e+05 6.32113e+02 -1.44799e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58994e+04 -8.89001e+04 8.12088e+05 2.99206e+02 5.43321e+01 Constr. rmsd 3.03270e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23590999 vol min/aver 0.337! load imb.: force 10.8% pme mesh/force 1.058 Step Time 23591000 47182.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51583e+03 2.39820e+04 1.79688e+04 1.91127e+02 3.54659e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59079e+04 -2.37732e+03 -2.58990e+05 6.32979e+02 -1.44622e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58438e+04 -8.87781e+04 8.12144e+05 2.98908e+02 2.40659e+02 Constr. rmsd 3.12559e-06 DD step 23591999 vol min/aver 0.318 load imb.: force 11.1% pme mesh/force 1.091 Step Time 23592000 47184.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54634e+03 2.46765e+04 1.79156e+04 1.43743e+02 3.42256e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57466e+04 -2.04990e+03 -2.58912e+05 6.51587e+02 -1.43859e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45285e+04 -8.93309e+04 8.12202e+05 2.91868e+02 2.57644e+02 Constr. rmsd 2.96838e-06 DD step 23592999 vol min/aver 0.304 load imb.: force 9.5% pme mesh/force 1.132 Step Time 23593000 47186.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63690e+03 2.42260e+04 1.78172e+04 1.60184e+02 3.53352e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59035e+04 -1.79091e+03 -2.59646e+05 6.28004e+02 -1.44532e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49494e+04 -8.95822e+04 8.12265e+05 2.94121e+02 4.80526e+02 Constr. rmsd 2.96579e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23593999 vol min/aver 0.301! load imb.: force 10.8% pme mesh/force 1.129 Step Time 23594000 47188.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51122e+03 2.42830e+04 1.78177e+04 1.74524e+02 3.31280e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57425e+04 -2.36458e+03 -2.59168e+05 6.25982e+02 -1.45065e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52319e+04 -8.98327e+04 8.12428e+05 2.95633e+02 -5.33776e+02 Constr. rmsd 3.15725e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23594999 vol min/aver 0.316! load imb.: force 9.6% pme mesh/force 1.073 Step Time 23595000 47190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45953e+03 2.40505e+04 1.77496e+04 1.77396e+02 3.38697e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58730e+04 -1.90862e+03 -2.59617e+05 6.40276e+02 -1.45189e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53686e+04 -8.98201e+04 8.12352e+05 2.96365e+02 1.10645e+02 Constr. rmsd 2.98189e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23595999 vol min/aver 0.331! load imb.: force 8.6% pme mesh/force 1.111 Step Time 23596000 47192.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40469e+03 2.42888e+04 1.78946e+04 1.92820e+02 3.43642e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59121e+04 -2.85854e+03 -2.58694e+05 5.98502e+02 -1.44825e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50999e+04 -8.97246e+04 8.12368e+05 2.94927e+02 -1.48292e+02 Constr. rmsd 2.87949e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23596999 vol min/aver 0.333! load imb.: force 13.7% pme mesh/force 1.131 Step Time 23597000 47194.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44751e+03 2.41180e+04 1.78335e+04 1.78185e+02 3.43684e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59984e+04 -1.82235e+03 -2.59916e+05 6.52231e+02 -1.45074e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50687e+04 -9.00054e+04 8.12375e+05 2.94760e+02 9.63030e+01 Constr. rmsd 2.88299e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23597999 vol min/aver 0.338! load imb.: force 9.9% pme mesh/force 1.065 Step Time 23598000 47196.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50942e+03 2.44762e+04 1.77696e+04 1.31791e+02 3.46324e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59635e+04 -1.86582e+03 -2.59784e+05 6.02511e+02 -1.44734e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54014e+04 -8.93323e+04 8.12522e+05 2.96540e+02 3.49399e+02 Constr. rmsd 3.07474e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23598999 vol min/aver 0.341! load imb.: force 8.4% pme mesh/force 1.110 Step Time 23599000 47198.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60912e+03 2.44198e+04 1.78442e+04 2.05167e+02 3.37743e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59709e+04 -3.05602e+03 -2.58497e+05 6.04633e+02 -1.44522e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52849e+04 -8.92366e+04 8.12579e+05 2.95917e+02 -2.76941e+02 Constr. rmsd 3.09721e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23599999 vol min/aver 0.317! load imb.: force 13.2% pme mesh/force 1.047 Step Time 23600000 47200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47570e+03 2.49381e+04 1.79411e+04 1.90814e+02 3.51875e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57888e+04 -1.84845e+03 -2.60093e+05 6.16444e+02 -1.44472e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47888e+04 -8.96828e+04 8.12575e+05 2.93261e+02 4.23732e+02 Constr. rmsd 2.94133e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23600999 vol min/aver 0.335! load imb.: force 10.0% pme mesh/force 1.085 Step Time 23601000 47202.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30527e+03 2.43982e+04 1.78292e+04 1.81104e+02 3.43288e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59103e+04 -1.69909e+03 -2.60134e+05 6.00377e+02 -1.45176e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55573e+04 -8.96185e+04 8.12668e+05 2.97374e+02 3.53117e+02 Constr. rmsd 3.02504e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23601999 vol min/aver 0.332! load imb.: force 10.8% pme mesh/force 1.088 Step Time 23602000 47204.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54091e+03 2.43529e+04 1.78801e+04 1.58156e+02 3.52276e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59261e+04 -2.79122e+03 -2.59645e+05 5.84558e+02 -1.45471e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52224e+04 -9.02485e+04 8.12841e+05 2.95582e+02 1.62123e+02 Constr. rmsd 3.09601e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23602999 vol min/aver 0.325! load imb.: force 14.6% pme mesh/force 1.076 Step Time 23603000 47206.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56645e+03 2.42264e+04 1.79290e+04 1.85534e+02 3.42081e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57794e+04 -2.09852e+03 -2.59869e+05 6.16782e+02 -1.45243e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48696e+04 -9.03734e+04 8.12942e+05 2.93693e+02 -1.13813e+02 Constr. rmsd 2.92047e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23603999 vol min/aver 0.310! load imb.: force 10.5% pme mesh/force 1.161 Step Time 23604000 47208.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45626e+03 2.46946e+04 1.78848e+04 1.95374e+02 3.41239e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58477e+04 -1.90122e+03 -2.59704e+05 6.45980e+02 -1.44469e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52529e+04 -8.92157e+04 8.12850e+05 2.95746e+02 2.00156e+02 Constr. rmsd 2.89075e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23604999 vol min/aver 0.319! load imb.: force 11.3% pme mesh/force 1.113 Step Time 23605000 47210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48785e+03 2.48529e+04 1.80467e+04 1.71209e+02 3.46805e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57381e+04 -2.42337e+03 -2.58750e+05 6.33327e+02 -1.43775e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49778e+04 -8.87970e+04 8.12861e+05 2.94273e+02 8.54050e+01 Constr. rmsd 2.93291e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23605999 vol min/aver 0.327! load imb.: force 8.9% pme mesh/force 1.096 Step Time 23606000 47212.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42829e+03 2.41861e+04 1.78692e+04 2.16249e+02 3.42918e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59987e+04 -2.88774e+03 -2.58824e+05 6.26119e+02 -1.44958e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56175e+04 -8.93401e+04 8.12880e+05 2.97697e+02 -1.75983e+02 Constr. rmsd 2.91995e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23606999 vol min/aver 0.328! load imb.: force 10.2% pme mesh/force 1.087 Step Time 23607000 47214.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63316e+03 2.44806e+04 1.80558e+04 1.41947e+02 3.54325e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59282e+04 -2.17028e+03 -2.59912e+05 5.85328e+02 -1.44714e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48364e+04 -8.98780e+04 8.13031e+05 2.93516e+02 3.23162e+02 Constr. rmsd 3.06228e-06 DD step 23607999 vol min/aver 0.316 load imb.: force 8.8% pme mesh/force 1.115 Step Time 23608000 47216.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58608e+03 2.49904e+04 1.78948e+04 2.13092e+02 3.45932e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56498e+04 -2.79071e+03 -2.58302e+05 6.42626e+02 -1.43657e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50630e+04 -8.85937e+04 8.13044e+05 2.94729e+02 7.23369e+01 Constr. rmsd 3.01659e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23608999 vol min/aver 0.324! load imb.: force 12.4% pme mesh/force 1.073 Step Time 23609000 47218.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56228e+03 2.45931e+04 1.77633e+04 1.98988e+02 3.36597e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56334e+04 -2.48319e+03 -2.58844e+05 6.12804e+02 -1.44598e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52722e+04 -8.93253e+04 8.13059e+05 2.95848e+02 -4.27207e+02 Constr. rmsd 3.09921e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23609999 vol min/aver 0.321! load imb.: force 8.4% pme mesh/force 1.120 Step Time 23610000 47220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36107e+03 2.44326e+04 1.77534e+04 1.51522e+02 3.42806e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56830e+04 -2.76737e+03 -2.58883e+05 5.64577e+02 -1.45276e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52307e+04 -9.00450e+04 8.13016e+05 2.95627e+02 -2.94826e+01 Constr. rmsd 3.11468e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23610999 vol min/aver 0.341! load imb.: force 10.4% pme mesh/force 1.114 Step Time 23611000 47222.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52829e+03 2.43404e+04 1.79343e+04 2.05727e+02 3.41436e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55530e+04 -2.84042e+03 -2.58404e+05 6.16125e+02 -1.44652e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50932e+04 -8.95593e+04 8.12989e+05 2.94891e+02 -1.03695e+02 Constr. rmsd 3.11997e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23611999 vol min/aver 0.353! load imb.: force 10.7% pme mesh/force 1.063 Step Time 23612000 47224.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60183e+03 2.42988e+04 1.75976e+04 1.73723e+02 3.37714e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53526e+04 -2.63549e+03 -2.58593e+05 6.65596e+02 -1.45161e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46173e+04 -9.05442e+04 8.13001e+05 2.92343e+02 -3.85633e+02 Constr. rmsd 3.10326e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23612999 vol min/aver 0.333! load imb.: force 9.3% pme mesh/force 1.128 Step Time 23613000 47226.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50500e+03 2.42866e+04 1.76740e+04 1.82088e+02 3.38172e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57519e+04 -2.83577e+03 -2.58824e+05 5.95110e+02 -1.45284e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47009e+04 -9.05827e+04 8.13216e+05 2.92791e+02 2.62834e+02 Constr. rmsd 2.95816e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23613999 vol min/aver 0.328! load imb.: force 10.4% pme mesh/force 1.080 Step Time 23614000 47228.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44848e+03 2.45216e+04 1.77720e+04 1.95661e+02 3.24908e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56822e+04 -2.36842e+03 -2.59273e+05 6.23651e+02 -1.45149e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43756e+04 -9.07735e+04 8.13231e+05 2.91049e+02 -1.73051e+01 Constr. rmsd 2.81185e-06 DD step 23614999 vol min/aver 0.337 load imb.: force 9.9% pme mesh/force 1.129 Step Time 23615000 47230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47412e+03 2.35635e+04 1.76896e+04 1.86581e+02 3.45748e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58766e+04 -1.96954e+03 -2.60531e+05 6.28878e+02 -1.46624e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44823e+04 -9.21417e+04 8.13288e+05 2.91620e+02 3.03021e+02 Constr. rmsd 2.86738e-06 DD step 23615999 vol min/aver 0.315 load imb.: force 12.0% pme mesh/force 1.066 Step Time 23616000 47232.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43187e+03 2.38687e+04 1.78099e+04 1.79148e+02 3.41292e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56755e+04 -1.06371e+03 -2.60178e+05 5.93647e+02 -1.45270e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48116e+04 -9.04585e+04 8.13314e+05 2.93383e+02 6.15929e+02 Constr. rmsd 2.91305e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23616999 vol min/aver 0.324! load imb.: force 8.2% pme mesh/force 1.103 Step Time 23617000 47234.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44452e+03 2.43720e+04 1.77802e+04 1.77523e+02 3.32922e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54463e+04 -1.56685e+03 -2.60537e+05 5.96193e+02 -1.45958e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46473e+04 -9.13109e+04 8.13369e+05 2.92504e+02 -1.36140e+02 Constr. rmsd 2.88642e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23617999 vol min/aver 0.303! load imb.: force 10.1% pme mesh/force 1.122 Step Time 23618000 47236.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36406e+03 2.40913e+04 1.77436e+04 1.42873e+02 3.39970e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57170e+04 -2.37514e+03 -2.60176e+05 6.26630e+02 -1.46466e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51716e+04 -9.12945e+04 8.13322e+05 2.95310e+02 -6.39802e+01 Constr. rmsd 3.08002e-06 DD step 23618999 vol min/aver 0.329 load imb.: force 11.9% pme mesh/force 1.094 Step Time 23619000 47238.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36425e+03 2.44628e+04 1.76720e+04 1.74461e+02 3.39806e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57953e+04 -1.74809e+03 -2.59826e+05 6.03704e+02 -1.45103e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47793e+04 -9.03238e+04 8.13404e+05 2.93210e+02 6.28759e+01 Constr. rmsd 2.88191e-06 DD step 23619999 vol min/aver 0.323 load imb.: force 10.6% pme mesh/force 1.104 Step Time 23620000 47240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41298e+03 2.41997e+04 1.76404e+04 1.79435e+02 3.45196e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59763e+04 -2.25909e+03 -2.59218e+05 6.16604e+02 -1.44999e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48566e+04 -9.01427e+04 8.13385e+05 2.93624e+02 1.43943e+02 Constr. rmsd 2.96868e-06 DD step 23620999 vol min/aver 0.321 load imb.: force 11.3% pme mesh/force 1.046 Step Time 23621000 47242.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53656e+03 2.46204e+04 1.77613e+04 1.75807e+02 3.47824e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58059e+04 -2.73477e+03 -2.58669e+05 6.46775e+02 -1.44378e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51786e+04 -8.91996e+04 8.13397e+05 2.95348e+02 -7.34417e+01 Constr. rmsd 3.09880e-06 DD step 23621999 vol min/aver 0.314 load imb.: force 12.7% pme mesh/force 1.117 Step Time 23622000 47244.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57869e+03 2.44948e+04 1.78022e+04 1.90974e+02 3.45212e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60595e+04 -2.47755e+03 -2.59046e+05 5.95929e+02 -1.44350e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57034e+04 -8.86462e+04 8.13396e+05 2.98157e+02 6.39708e+01 Constr. rmsd 2.94142e-06 DD step 23622999 vol min/aver 0.329 load imb.: force 11.9% pme mesh/force 1.098 Step Time 23623000 47246.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29088e+03 2.42808e+04 1.78739e+04 1.99148e+02 3.45412e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57420e+04 -2.91626e+03 -2.58942e+05 6.27773e+02 -1.45390e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54041e+04 -8.99859e+04 8.13486e+05 2.96555e+02 8.35826e+01 Constr. rmsd 3.01626e-06 DD step 23623999 vol min/aver 0.334 load imb.: force 12.4% pme mesh/force 1.062 Step Time 23624000 47248.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44378e+03 2.41008e+04 1.78393e+04 1.47214e+02 3.45638e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58928e+04 -1.98904e+03 -2.59492e+05 6.16597e+02 -1.44984e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48573e+04 -9.01268e+04 8.13576e+05 2.93628e+02 3.06436e+02 Constr. rmsd 3.01613e-06 DD step 23624999 vol min/aver 0.331 load imb.: force 11.9% pme mesh/force 1.075 Step Time 23625000 47250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47688e+03 2.43592e+04 1.77782e+04 1.78814e+02 3.44952e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60392e+04 -2.59030e+03 -2.58791e+05 6.27423e+02 -1.44472e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57334e+04 -8.87382e+04 8.13447e+05 2.98317e+02 -7.52843e+01 Constr. rmsd 2.92910e-06 DD step 23625999 vol min/aver 0.334 load imb.: force 13.8% pme mesh/force 1.097 Step Time 23626000 47252.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56055e+03 2.41422e+04 1.79151e+04 1.83293e+02 3.66233e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59069e+04 -2.18056e+03 -2.58875e+05 6.27434e+02 -1.44057e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51032e+04 -8.89541e+04 8.13418e+05 2.94944e+02 3.95585e+02 Constr. rmsd 2.93623e-06 DD step 23626999 vol min/aver 0.300 load imb.: force 10.0% pme mesh/force 1.083 Step Time 23627000 47254.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68524e+03 2.44010e+04 1.77197e+04 1.80082e+02 3.42602e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57137e+04 -2.20189e+03 -2.58540e+05 6.39532e+02 -1.43977e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57261e+04 -8.82509e+04 8.13486e+05 2.98278e+02 1.19921e+02 Constr. rmsd 3.08533e-06 DD step 23627999 vol min/aver 0.326 load imb.: force 9.4% pme mesh/force 1.080 Step Time 23628000 47256.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59419e+03 2.46471e+04 1.77532e+04 1.97230e+02 3.36513e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58317e+04 -2.32538e+03 -2.58238e+05 6.30669e+02 -1.43545e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55671e+04 -8.79775e+04 8.13644e+05 2.97427e+02 -2.34490e+01 Constr. rmsd 2.99579e-06 DD step 23628999 vol min/aver 0.328 load imb.: force 13.5% pme mesh/force 1.070 Step Time 23629000 47258.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56376e+03 2.42690e+04 1.78388e+04 1.76560e+02 3.52046e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60169e+04 -2.65470e+03 -2.58493e+05 6.25872e+02 -1.44136e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51306e+04 -8.90054e+04 8.13607e+05 2.95091e+02 1.58876e+01 Constr. rmsd 3.05452e-06 DD step 23629999 vol min/aver 0.345 load imb.: force 10.4% pme mesh/force 1.063 Step Time 23630000 47260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26149e+03 2.41565e+04 1.76852e+04 1.85790e+02 3.41585e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57134e+04 -1.79065e+03 -2.59522e+05 6.18067e+02 -1.45276e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55631e+04 -8.97131e+04 8.13812e+05 2.97406e+02 6.37885e+02 Constr. rmsd 3.16585e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23630999 vol min/aver 0.329! load imb.: force 11.2% pme mesh/force 1.065 Step Time 23631000 47262.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33409e+03 2.44874e+04 1.77027e+04 2.09403e+02 3.42455e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56835e+04 -2.97537e+03 -2.57999e+05 6.16438e+02 -1.44516e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51933e+04 -8.93231e+04 8.13933e+05 2.95426e+02 5.03503e+02 Constr. rmsd 2.97016e-06 DD step 23631999 vol min/aver 0.318 load imb.: force 11.8% pme mesh/force 1.073 Step Time 23632000 47264.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48025e+03 2.45692e+04 1.79881e+04 2.17797e+02 3.36643e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57117e+04 -2.53293e+03 -2.58592e+05 6.38010e+02 -1.44153e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52235e+04 -8.89299e+04 8.13978e+05 2.95588e+02 3.37800e+01 Constr. rmsd 3.02857e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23632999 vol min/aver 0.321! load imb.: force 9.2% pme mesh/force 1.086 Step Time 23633000 47266.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44721e+03 2.37238e+04 1.79177e+04 1.85442e+02 3.34718e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57258e+04 -2.67871e+03 -2.58490e+05 6.44137e+02 -1.45178e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44983e+04 -9.06794e+04 8.13857e+05 2.91706e+02 2.88136e+01 Constr. rmsd 2.92235e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 23633999 vol min/aver 0.320! load imb.: force 11.1% pme mesh/force 1.084 Step Time 23634000 47268.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45891e+03 2.39466e+04 1.78208e+04 1.88858e+02 3.46006e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58170e+04 -1.97648e+03 -2.59680e+05 6.05037e+02 -1.45359e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48698e+04 -9.04893e+04 8.13972e+05 2.93694e+02 3.26188e+02 Constr. rmsd 2.90300e-06 DD step 23634999 vol min/aver 0.340 load imb.: force 10.8% pme mesh/force 1.072 Step Time 23635000 47270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43730e+03 2.42194e+04 1.78637e+04 1.80092e+02 3.48370e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59467e+04 -2.34500e+03 -2.59087e+05 6.41305e+02 -1.44660e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52739e+04 -8.93859e+04 8.13875e+05 2.95858e+02 -5.60109e+01 Constr. rmsd 3.02569e-06 DD step 23635999 vol min/aver 0.336 load imb.: force 9.8% pme mesh/force 1.084 Step Time 23636000 47272.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40046e+03 2.42199e+04 1.79018e+04 1.99976e+02 3.45466e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58203e+04 -1.76619e+03 -2.59691e+05 6.21544e+02 -1.44838e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44205e+04 -9.04177e+04 8.13774e+05 2.91290e+02 1.92269e+02 Constr. rmsd 2.89398e-06 DD step 23636999 vol min/aver 0.338 load imb.: force 10.1% pme mesh/force 1.109 Step Time 23637000 47274.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64399e+03 2.43852e+04 1.78179e+04 1.68938e+02 3.32294e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56449e+04 -2.27145e+03 -2.59042e+05 6.52701e+02 -1.44677e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54435e+04 -8.92334e+04 8.14005e+05 2.96766e+02 -2.09757e+01 Constr. rmsd 3.06499e-06 DD step 23637999 vol min/aver 0.335 load imb.: force 12.4% pme mesh/force 1.084 Step Time 23638000 47276.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46233e+03 2.47755e+04 1.78902e+04 1.96002e+02 3.43330e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59068e+04 -2.12338e+03 -2.59130e+05 6.23346e+02 -1.43966e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55648e+04 -8.84009e+04 8.14019e+05 2.97415e+02 1.38052e+02 Constr. rmsd 3.05281e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 23638999 vol min/aver 0.330! load imb.: force 13.4% pme mesh/force 1.100 Step Time 23639000 47278.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56703e+03 2.44254e+04 1.79249e+04 2.12140e+02 3.31896e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57296e+04 -2.55135e+03 -2.58542e+05 6.16319e+02 -1.44299e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55029e+04 -8.87961e+04 8.13979e+05 2.97084e+02 -3.72743e+02 Constr. rmsd 3.09981e-06 DD step 23639999 vol min/aver 0.328 load imb.: force 11.8% pme mesh/force 1.108 Step Time 23640000 47280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45765e+03 2.42203e+04 1.78850e+04 2.08785e+02 3.40548e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58866e+04 -2.58850e+03 -2.58604e+05 6.10755e+02 -1.44518e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51809e+04 -8.93368e+04 8.13964e+05 2.95360e+02 -4.71253e+02 Constr. rmsd 3.04844e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 23640999 vol min/aver 0.326! load imb.: force 11.3% pme mesh/force 1.079 Step Time 23641000 47282.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57904e+03 2.42690e+04 1.78319e+04 2.06920e+02 3.48988e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59117e+04 -2.18247e+03 -2.59143e+05 6.21811e+02 -1.44415e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50059e+04 -8.94095e+04 8.14046e+05 2.94423e+02 4.41800e+01 Constr. rmsd 2.76825e-06 DD step 23641999 vol min/aver 0.311 load imb.: force 11.7% pme mesh/force 1.108 Step Time 23642000 47284.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51171e+03 2.41727e+04 1.79061e+04 2.04490e+02 3.48846e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59972e+04 -2.22166e+03 -2.58478e+05 6.05246e+02 -1.43814e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51078e+04 -8.87062e+04 8.14007e+05 2.94969e+02 1.02401e+02 Constr. rmsd 3.03784e-06 DD step 23642999 vol min/aver 0.316 load imb.: force 10.5% pme mesh/force 1.135 Step Time 23643000 47286.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52497e+03 2.42734e+04 1.77303e+04 1.78729e+02 3.33402e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60367e+04 -1.88398e+03 -2.58863e+05 6.23274e+02 -1.44046e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53850e+04 -8.86605e+04 8.13895e+05 2.96453e+02 -2.84784e+02 Constr. rmsd 3.06435e-06 DD step 23643999 vol min/aver 0.343 load imb.: force 9.3% pme mesh/force 1.107 Step Time 23644000 47288.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39568e+03 2.47865e+04 1.79983e+04 1.54124e+02 3.48337e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57978e+04 -2.94231e+03 -2.57386e+05 6.31118e+02 -1.43081e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55197e+04 -8.75612e+04 8.14048e+05 2.97173e+02 -1.21085e+02 Constr. rmsd 2.86236e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23644999 vol min/aver 0.324! load imb.: force 9.4% pme mesh/force 1.086 Step Time 23645000 47290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71691e+03 2.43818e+04 1.78294e+04 2.03435e+02 3.32042e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57881e+04 -2.32821e+03 -2.58504e+05 6.63021e+02 -1.43930e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53264e+04 -8.86032e+04 8.14169e+05 2.96139e+02 -3.25304e+02 Constr. rmsd 2.98540e-06 DD step 23645999 vol min/aver 0.336 load imb.: force 9.8% pme mesh/force 1.116 Step Time 23646000 47292.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53454e+03 2.40174e+04 1.78786e+04 1.48862e+02 3.43730e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56729e+04 -2.60124e+03 -2.57981e+05 6.14289e+02 -1.44278e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52456e+04 -8.90326e+04 8.14084e+05 2.95706e+02 -3.69362e+02 Constr. rmsd 2.97161e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23646999 vol min/aver 0.351! load imb.: force 10.2% pme mesh/force 1.088 Step Time 23647000 47294.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60808e+03 2.42792e+04 1.79057e+04 1.93211e+02 3.27466e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55559e+04 -2.97285e+03 -2.58129e+05 5.89431e+02 -1.44696e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50502e+04 -8.96459e+04 8.14291e+05 2.94660e+02 -7.89089e+02 Constr. rmsd 2.92339e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23647999 vol min/aver 0.336! load imb.: force 9.3% pme mesh/force 1.112 Step Time 23648000 47296.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33537e+03 2.44686e+04 1.77242e+04 1.75273e+02 3.31711e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58617e+04 -2.83762e+03 -2.57990e+05 6.16281e+02 -1.44329e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57813e+04 -8.85480e+04 8.14328e+05 2.98574e+02 -2.19669e+02 Constr. rmsd 3.05152e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23648999 vol min/aver 0.334! load imb.: force 11.3% pme mesh/force 1.105 Step Time 23649000 47298.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43548e+03 2.44181e+04 1.80163e+04 1.83957e+02 3.38508e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56845e+04 -1.91418e+03 -2.59284e+05 6.29732e+02 -1.44445e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53051e+04 -8.91401e+04 8.14335e+05 2.96025e+02 1.53202e+02 Constr. rmsd 2.94757e-06 DD step 23649999 vol min/aver 0.329 load imb.: force 9.4% pme mesh/force 1.095 Step Time 23650000 47300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50695e+03 2.40110e+04 1.79341e+04 1.89498e+02 3.43400e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57460e+04 -2.06802e+03 -2.59929e+05 6.23930e+02 -1.45552e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48788e+04 -9.06731e+04 8.14349e+05 2.93743e+02 1.32173e+02 Constr. rmsd 3.10592e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23650999 vol min/aver 0.339! load imb.: force 15.5% pme mesh/force 1.090 Step Time 23651000 47302.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56299e+03 2.44532e+04 1.78363e+04 1.70926e+02 3.31882e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54961e+04 -2.17409e+03 -2.58983e+05 5.93956e+02 -1.44725e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48796e+04 -8.98456e+04 8.14370e+05 2.93747e+02 -1.51375e+02 Constr. rmsd 2.86377e-06 DD step 23651999 vol min/aver 0.320 load imb.: force 9.8% pme mesh/force 1.091 Step Time 23652000 47304.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58678e+03 2.42756e+04 1.79318e+04 1.96404e+02 3.45458e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56693e+04 -2.16462e+03 -2.58954e+05 6.19739e+02 -1.44385e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48371e+04 -8.95476e+04 8.14323e+05 2.93520e+02 -2.08677e+02 Constr. rmsd 2.89665e-06 DD step 23652999 vol min/aver 0.330 load imb.: force 10.2% pme mesh/force 1.076 Step Time 23653000 47306.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53104e+03 2.43908e+04 1.78882e+04 1.97309e+02 3.36960e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55711e+04 -2.33970e+03 -2.58715e+05 5.80299e+02 -1.44526e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50528e+04 -8.94735e+04 8.14458e+05 2.94674e+02 -1.62362e+02 Constr. rmsd 3.07370e-06 DD step 23653999 vol min/aver 0.311 load imb.: force 12.9% pme mesh/force 1.043 Step Time 23654000 47308.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47895e+03 2.45669e+04 1.79113e+04 1.99795e+02 3.46029e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58436e+04 -2.46871e+03 -2.58646e+05 5.98076e+02 -1.44055e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56482e+04 -8.84072e+04 8.14509e+05 2.97861e+02 8.73161e+01 Constr. rmsd 2.96103e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23654999 vol min/aver 0.321! load imb.: force 9.7% pme mesh/force 1.115 Step Time 23655000 47310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55819e+03 2.44545e+04 1.77770e+04 1.92766e+02 3.40590e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57397e+04 -1.85391e+03 -2.58957e+05 6.36175e+02 -1.44047e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59920e+04 -8.80551e+04 8.14466e+05 2.99702e+02 6.48659e+02 Constr. rmsd 3.03252e-06 DD step 23655999 vol min/aver 0.312 load imb.: force 14.3% pme mesh/force 1.087 Step Time 23656000 47312.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43151e+03 2.47007e+04 1.79335e+04 1.88710e+02 3.39173e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56792e+04 -2.63479e+03 -2.58249e+05 6.09309e+02 -1.43949e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51774e+04 -8.87717e+04 8.14594e+05 2.95341e+02 -9.49856e+01 Constr. rmsd 2.99877e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23656999 vol min/aver 0.337! load imb.: force 10.0% pme mesh/force 1.103 Step Time 23657000 47314.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57192e+03 2.47092e+04 1.80078e+04 1.62216e+02 3.40458e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57708e+04 -1.74207e+03 -2.59124e+05 6.42726e+02 -1.43597e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60960e+04 -8.75006e+04 8.14617e+05 3.00258e+02 2.43091e+02 Constr. rmsd 3.01096e-06 DD step 23657999 vol min/aver 0.335 load imb.: force 9.4% pme mesh/force 1.112 Step Time 23658000 47316.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46610e+03 2.40611e+04 1.79153e+04 1.53597e+02 3.40960e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58366e+04 -2.48598e+03 -2.58694e+05 5.74929e+02 -1.44762e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53213e+04 -8.94412e+04 8.14591e+05 2.96111e+02 -4.07749e+01 Constr. rmsd 2.87460e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23658999 vol min/aver 0.326! load imb.: force 10.2% pme mesh/force 1.084 Step Time 23659000 47318.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40017e+03 2.43207e+04 1.78760e+04 1.58428e+02 3.38150e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60294e+04 -2.66136e+03 -2.58962e+05 5.99806e+02 -1.44857e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52814e+04 -8.95761e+04 8.14649e+05 2.95898e+02 -3.25466e+02 Constr. rmsd 3.02984e-06 DD step 23659999 vol min/aver 0.342 load imb.: force 10.7% pme mesh/force 1.077 Step Time 23660000 47320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57030e+03 2.45453e+04 1.78606e+04 1.86544e+02 3.46729e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60646e+04 -2.50620e+03 -2.58394e+05 6.09083e+02 -1.43596e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53137e+04 -8.82828e+04 8.14807e+05 2.96070e+02 1.76952e+02 Constr. rmsd 2.90165e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23660999 vol min/aver 0.347! load imb.: force 12.5% pme mesh/force 1.082 Step Time 23661000 47322.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53849e+03 2.45555e+04 1.80201e+04 2.19082e+02 3.29704e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58416e+04 -2.06568e+03 -2.58849e+05 6.03129e+02 -1.43840e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62643e+04 -8.75760e+04 8.14938e+05 3.01159e+02 -3.26254e+02 Constr. rmsd 2.95114e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23661999 vol min/aver 0.347! load imb.: force 10.8% pme mesh/force 1.112 Step Time 23662000 47324.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54200e+03 2.44915e+04 1.77616e+04 1.98058e+02 3.38568e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61593e+04 -1.82438e+03 -2.59289e+05 6.95450e+02 -1.43880e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59488e+04 -8.79307e+04 8.14840e+05 2.99470e+02 1.58780e+02 Constr. rmsd 3.00382e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23662999 vol min/aver 0.336! load imb.: force 11.2% pme mesh/force 1.115 Step Time 23663000 47326.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53693e+03 2.44041e+04 1.78963e+04 1.97256e+02 3.39458e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59682e+04 -2.27375e+03 -2.58973e+05 5.96466e+02 -1.44253e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53752e+04 -8.88778e+04 8.14662e+05 2.96400e+02 -2.71994e+02 Constr. rmsd 2.97968e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23663999 vol min/aver 0.320! load imb.: force 8.3% pme mesh/force 1.101 Step Time 23664000 47328.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47065e+03 2.45138e+04 1.79058e+04 1.79958e+02 3.36123e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58421e+04 -1.58361e+03 -2.59374e+05 6.02387e+02 -1.44081e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53977e+04 -8.86834e+04 8.14624e+05 2.96521e+02 1.23894e+01 Constr. rmsd 2.98689e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23664999 vol min/aver 0.334! load imb.: force 9.0% pme mesh/force 1.140 Step Time 23665000 47330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52049e+03 2.40422e+04 1.78682e+04 1.79358e+02 3.39730e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58270e+04 -2.14911e+03 -2.58709e+05 5.88663e+02 -1.44435e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48423e+04 -8.95930e+04 8.14712e+05 2.93548e+02 -1.35261e+02 Constr. rmsd 2.82860e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23665999 vol min/aver 0.332! load imb.: force 11.8% pme mesh/force 1.101 Step Time 23666000 47332.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56462e+03 2.44842e+04 1.79455e+04 2.06538e+02 3.39576e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60549e+04 -2.46936e+03 -2.59145e+05 6.05777e+02 -1.44358e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49013e+04 -8.94563e+04 8.14908e+05 2.93863e+02 -4.18867e+02 Constr. rmsd 2.85899e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23666999 vol min/aver 0.333! load imb.: force 12.1% pme mesh/force 1.117 Step Time 23667000 47334.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40076e+03 2.42826e+04 1.78339e+04 1.99382e+02 3.33924e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61247e+04 -2.56258e+03 -2.58708e+05 6.15403e+02 -1.44475e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47129e+04 -8.97620e+04 8.14924e+05 2.92855e+02 -7.03694e+02 Constr. rmsd 2.98016e-06 DD step 23667999 vol min/aver 0.321 load imb.: force 9.9% pme mesh/force 1.094 Step Time 23668000 47336.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52737e+03 2.43051e+04 1.78679e+04 2.05424e+02 3.40952e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59032e+04 -2.00100e+03 -2.59177e+05 6.46342e+02 -1.44313e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47987e+04 -8.95146e+04 8.14869e+05 2.93314e+02 -3.10456e+02 Constr. rmsd 3.05052e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23668999 vol min/aver 0.311! load imb.: force 12.2% pme mesh/force 1.089 Step Time 23669000 47338.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58144e+03 2.45034e+04 1.78473e+04 2.16313e+02 3.44350e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59124e+04 -1.88328e+03 -2.58887e+05 6.06433e+02 -1.43660e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53739e+04 -8.82859e+04 8.14971e+05 2.96393e+02 1.89692e+02 Constr. rmsd 2.94340e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23669999 vol min/aver 0.328! load imb.: force 8.4% pme mesh/force 1.085 Step Time 23670000 47340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60897e+03 2.43103e+04 1.78393e+04 1.96259e+02 3.49344e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60748e+04 -1.88773e+03 -2.59056e+05 6.17447e+02 -1.43804e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52973e+04 -8.85065e+04 8.15103e+05 2.95983e+02 4.99911e+02 Constr. rmsd 2.97837e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23670999 vol min/aver 0.348! load imb.: force 7.2% pme mesh/force 1.106 Step Time 23671000 47342.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56963e+03 2.45590e+04 1.79102e+04 1.85996e+02 3.36719e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60858e+04 -2.11184e+03 -2.59025e+05 6.08637e+02 -1.43850e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48043e+04 -8.90459e+04 8.15049e+05 2.93344e+02 -2.57176e+02 Constr. rmsd 2.96968e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23671999 vol min/aver 0.331! load imb.: force 17.8% pme mesh/force 1.035 Step Time 23672000 47344.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54926e+03 2.45190e+04 1.75627e+04 1.76915e+02 3.42475e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61279e+04 -2.27221e+03 -2.58677e+05 6.62444e+02 -1.43927e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57776e+04 -8.81491e+04 8.15040e+05 2.98554e+02 -6.16375e+01 Constr. rmsd 3.05459e-06 DD step 23672999 vol min/aver 0.320 load imb.: force 9.4% pme mesh/force 1.058 Step Time 23673000 47346.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53774e+03 2.46203e+04 1.76991e+04 1.92728e+02 3.37743e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56690e+04 -2.36421e+03 -2.58657e+05 6.09579e+02 -1.44316e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57623e+04 -8.85534e+04 8.15161e+05 2.98472e+02 -1.35557e+02 Constr. rmsd 3.05278e-06 DD step 23673999 vol min/aver 0.323 load imb.: force 9.2% pme mesh/force 1.120 Step Time 23674000 47348.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42474e+03 2.45274e+04 1.77475e+04 1.92329e+02 3.42309e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60288e+04 -2.10224e+03 -2.59009e+05 6.40400e+02 -1.44127e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54329e+04 -8.86945e+04 8.15462e+05 2.96708e+02 1.71548e+02 Constr. rmsd 3.07913e-06 DD step 23674999 vol min/aver 0.307 load imb.: force 9.6% pme mesh/force 1.124 Step Time 23675000 47350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43856e+03 2.48904e+04 1.76984e+04 2.06630e+02 3.34153e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59002e+04 -2.00531e+03 -2.58559e+05 5.85275e+02 -1.43503e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50757e+04 -8.84273e+04 8.15258e+05 2.94797e+02 1.08779e+02 Constr. rmsd 2.93223e-06 DD step 23675999 vol min/aver 0.299 load imb.: force 13.8% pme mesh/force 1.078 Step Time 23676000 47352.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41496e+03 2.46482e+04 1.77267e+04 1.69361e+02 3.25937e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59983e+04 -1.80726e+03 -2.58876e+05 6.05086e+02 -1.43861e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60004e+04 -8.78609e+04 8.15252e+05 2.99746e+02 2.55371e+02 Constr. rmsd 3.08733e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23676999 vol min/aver 0.321! load imb.: force 11.6% pme mesh/force 1.114 Step Time 23677000 47354.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46784e+03 2.44092e+04 1.77910e+04 1.79984e+02 3.38704e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60325e+04 -2.79932e+03 -2.58067e+05 5.96740e+02 -1.44002e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52009e+04 -8.88011e+04 8.15399e+05 2.95467e+02 -1.31702e+02 Constr. rmsd 3.04058e-06 DD step 23677999 vol min/aver 0.327 load imb.: force 10.7% pme mesh/force 1.095 Step Time 23678000 47356.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52207e+03 2.40713e+04 1.77846e+04 2.41674e+02 3.40041e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60209e+04 -2.44569e+03 -2.58468e+05 6.17851e+02 -1.44254e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49078e+04 -8.93467e+04 8.15337e+05 2.93898e+02 7.67443e+01 Constr. rmsd 3.05479e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23678999 vol min/aver 0.311! load imb.: force 10.4% pme mesh/force 1.074 Step Time 23679000 47358.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42100e+03 2.43698e+04 1.78655e+04 1.66560e+02 3.43801e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58604e+04 -1.53384e+03 -2.59256e+05 6.39206e+02 -1.44029e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56478e+04 -8.83815e+04 8.15454e+05 2.97859e+02 5.46555e+02 Constr. rmsd 3.16108e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23679999 vol min/aver 0.328! load imb.: force 11.7% pme mesh/force 1.071 Step Time 23680000 47360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42522e+03 2.48375e+04 1.77308e+04 1.67618e+02 3.44183e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58817e+04 -1.96516e+03 -2.58702e+05 6.33915e+02 -1.43549e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59660e+04 -8.75831e+04 8.15450e+05 2.99562e+02 3.27167e+02 Constr. rmsd 3.05605e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23680999 vol min/aver 0.329! load imb.: force 8.7% pme mesh/force 1.137 Step Time 23681000 47362.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42853e+03 2.45846e+04 1.78292e+04 1.90470e+02 3.28355e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58662e+04 -1.98441e+03 -2.58834e+05 6.79623e+02 -1.43957e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53489e+04 -8.86078e+04 8.15649e+05 2.96259e+02 1.35922e+02 Constr. rmsd 2.89620e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23681999 vol min/aver 0.325! load imb.: force 8.6% pme mesh/force 1.113 Step Time 23682000 47364.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56109e+03 2.43131e+04 1.75857e+04 1.60969e+02 3.42126e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61952e+04 -2.06165e+03 -2.59332e+05 6.37855e+02 -1.44518e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54096e+04 -8.91088e+04 8.15646e+05 2.96584e+02 2.81996e+02 Constr. rmsd 3.01547e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23682999 vol min/aver 0.315! load imb.: force 8.7% pme mesh/force 1.075 Step Time 23683000 47366.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49347e+03 2.39028e+04 1.77328e+04 1.74924e+02 3.40157e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62410e+04 -2.18139e+03 -2.60031e+05 6.72247e+02 -1.45594e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48857e+04 -9.07081e+04 8.15601e+05 2.93780e+02 -1.45813e+02 Constr. rmsd 3.02202e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23683999 vol min/aver 0.322! load imb.: force 9.2% pme mesh/force 1.148 Step Time 23684000 47368.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34834e+03 2.44274e+04 1.75952e+04 1.63436e+02 3.47887e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61640e+04 -2.48917e+03 -2.58895e+05 6.29263e+02 -1.44578e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43216e+04 -9.02562e+04 8.15646e+05 2.90761e+02 3.46051e+02 Constr. rmsd 2.90572e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23684999 vol min/aver 0.333! load imb.: force 12.0% pme mesh/force 1.093 Step Time 23685000 47370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57124e+03 2.45912e+04 1.78669e+04 1.88136e+02 3.45523e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59966e+04 -3.00863e+03 -2.57999e+05 6.53698e+02 -1.43684e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50739e+04 -8.86103e+04 8.15785e+05 2.94787e+02 1.79877e+02 Constr. rmsd 3.09282e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23685999 vol min/aver 0.353! load imb.: force 11.0% pme mesh/force 1.098 Step Time 23686000 47372.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59437e+03 2.50432e+04 1.78011e+04 2.01614e+02 3.54398e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60825e+04 -2.31392e+03 -2.58585e+05 6.32775e+02 -1.42999e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53822e+04 -8.76170e+04 8.15813e+05 2.96438e+02 8.04062e+02 Constr. rmsd 3.02375e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23686999 vol min/aver 0.344! load imb.: force 8.2% pme mesh/force 1.068 Step Time 23687000 47374.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62086e+03 2.45645e+04 1.80402e+04 1.92263e+02 3.40494e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60551e+04 -2.43168e+03 -2.59548e+05 6.06254e+02 -1.44495e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63266e+04 -8.81688e+04 8.15948e+05 3.01493e+02 6.79998e+01 Constr. rmsd 3.00526e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23687999 vol min/aver 0.351! load imb.: force 8.7% pme mesh/force 1.087 Step Time 23688000 47376.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55473e+03 2.41199e+04 1.78056e+04 1.91424e+02 3.43958e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61255e+04 -2.12629e+03 -2.59345e+05 6.23727e+02 -1.44611e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58168e+04 -8.87940e+04 8.15926e+05 2.98764e+02 3.23626e+02 Constr. rmsd 3.15986e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23688999 vol min/aver 0.350! load imb.: force 8.2% pme mesh/force 1.115 Step Time 23689000 47378.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64449e+03 2.45973e+04 1.78854e+04 1.97958e+02 3.49328e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62164e+04 -2.20101e+03 -2.59018e+05 6.36403e+02 -1.43548e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51358e+04 -8.84122e+04 8.16145e+05 2.95118e+02 1.63551e+02 Constr. rmsd 2.96341e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23689999 vol min/aver 0.348! load imb.: force 10.6% pme mesh/force 1.072 Step Time 23690000 47380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62579e+03 2.45052e+04 1.79406e+04 1.96364e+02 3.38289e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60573e+04 -2.88558e+03 -2.58106e+05 6.09967e+02 -1.43674e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49890e+04 -8.86847e+04 8.15950e+05 2.94333e+02 -2.23462e+02 Constr. rmsd 2.99482e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23690999 vol min/aver 0.341! load imb.: force 12.2% pme mesh/force 1.103 Step Time 23691000 47382.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47184e+03 2.45694e+04 1.78247e+04 1.51597e+02 3.46015e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59497e+04 -1.77630e+03 -2.59638e+05 5.84265e+02 -1.44403e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48366e+04 -8.95665e+04 8.15865e+05 2.93517e+02 4.98105e+02 Constr. rmsd 2.96231e-06 DD step 23691999 vol min/aver 0.346 load imb.: force 12.3% pme mesh/force 1.065 Step Time 23692000 47384.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50866e+03 2.46977e+04 1.78168e+04 2.11634e+02 3.29959e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59130e+04 -1.61767e+03 -2.59359e+05 6.58520e+02 -1.43871e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51008e+04 -8.87699e+04 8.15965e+05 2.94931e+02 -1.91641e+02 Constr. rmsd 2.97968e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23692999 vol min/aver 0.327! load imb.: force 9.9% pme mesh/force 1.101 Step Time 23693000 47386.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47733e+03 2.45058e+04 1.80041e+04 1.74815e+02 3.51335e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60937e+04 -1.86897e+03 -2.59473e+05 6.59259e+02 -1.43914e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50886e+04 -8.88255e+04 8.16049e+05 2.94866e+02 -3.09182e+01 Constr. rmsd 3.05237e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23693999 vol min/aver 0.328! load imb.: force 11.6% pme mesh/force 1.062 Step Time 23694000 47388.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35168e+03 2.44822e+04 1.78667e+04 1.65853e+02 3.45898e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62045e+04 -2.04890e+03 -2.58399e+05 6.32756e+02 -1.43285e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53130e+04 -8.79722e+04 8.15932e+05 2.96067e+02 1.35545e+02 Constr. rmsd 2.99955e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23694999 vol min/aver 0.339! load imb.: force 13.1% pme mesh/force 1.073 Step Time 23695000 47390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31770e+03 2.45078e+04 1.78365e+04 2.02885e+02 3.34226e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58840e+04 -1.95930e+03 -2.58722e+05 6.00636e+02 -1.43989e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57478e+04 -8.82413e+04 8.15825e+05 2.98394e+02 1.10072e+02 Constr. rmsd 3.10986e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23695999 vol min/aver 0.344! load imb.: force 10.8% pme mesh/force 1.091 Step Time 23696000 47392.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62088e+03 2.46486e+04 1.77778e+04 1.91295e+02 3.37862e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59159e+04 -1.53649e+03 -2.59543e+05 6.31698e+02 -1.43915e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55593e+04 -8.83559e+04 8.15934e+05 2.97385e+02 3.41892e+02 Constr. rmsd 2.99423e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23696999 vol min/aver 0.323! load imb.: force 15.3% pme mesh/force 1.077 Step Time 23697000 47394.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38682e+03 2.44315e+04 1.76965e+04 1.52429e+02 3.47330e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61799e+04 -1.88496e+03 -2.58870e+05 6.39192e+02 -1.43796e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59320e+04 -8.78638e+04 8.15996e+05 2.99380e+02 4.17365e+02 Constr. rmsd 3.14705e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23697999 vol min/aver 0.327! load imb.: force 11.6% pme mesh/force 1.063 Step Time 23698000 47396.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62434e+03 2.44177e+04 1.78722e+04 1.75687e+02 3.42549e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62445e+04 -2.59398e+03 -2.58487e+05 6.99206e+02 -1.43622e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53153e+04 -8.83066e+04 8.16108e+05 2.96080e+02 -2.12668e+02 Constr. rmsd 2.96948e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23698999 vol min/aver 0.339! load imb.: force 12.1% pme mesh/force 1.102 Step Time 23699000 47398.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51004e+03 2.47154e+04 1.77265e+04 1.72327e+02 3.28015e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58919e+04 -2.33040e+03 -2.58438e+05 6.37464e+02 -1.43835e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55089e+04 -8.83256e+04 8.16179e+05 2.97116e+02 -2.49392e+02 Constr. rmsd 3.02203e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23699999 vol min/aver 0.322! load imb.: force 10.9% pme mesh/force 1.055 Step Time 23700000 47400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52635e+03 2.47463e+04 1.80328e+04 1.60728e+02 3.37587e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58387e+04 -2.54036e+03 -2.57727e+05 6.52278e+02 -1.42934e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54120e+04 -8.75219e+04 8.16325e+05 2.96597e+02 2.79204e+01 Constr. rmsd 2.97942e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23700999 vol min/aver 0.341! load imb.: force 9.0% pme mesh/force 1.097 Step Time 23701000 47402.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53987e+03 2.45296e+04 1.79964e+04 1.66901e+02 3.52639e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58950e+04 -2.69289e+03 -2.57775e+05 6.27688e+02 -1.43186e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57319e+04 -8.74545e+04 8.16275e+05 2.98309e+02 1.55442e+02 Constr. rmsd 3.01762e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23701999 vol min/aver 0.326! load imb.: force 11.2% pme mesh/force 1.104 Step Time 23702000 47404.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52597e+03 2.45094e+04 1.79762e+04 1.87370e+02 3.44704e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58719e+04 -2.29374e+03 -2.58098e+05 6.24097e+02 -1.43249e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57413e+04 -8.75082e+04 8.16291e+05 2.98359e+02 1.73822e+01 Constr. rmsd 2.98648e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23702999 vol min/aver 0.338! load imb.: force 11.2% pme mesh/force 1.116 Step Time 23703000 47406.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45159e+03 2.45350e+04 1.77873e+04 1.81211e+02 3.42812e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59756e+04 -2.06027e+03 -2.58737e+05 6.19986e+02 -1.43818e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57007e+04 -8.81174e+04 8.16268e+05 2.98142e+02 2.06872e+02 Constr. rmsd 3.02841e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23703999 vol min/aver 0.333! load imb.: force 10.7% pme mesh/force 1.120 Step Time 23704000 47408.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54131e+03 2.44472e+04 1.78636e+04 2.19676e+02 3.52344e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59343e+04 -1.96563e+03 -2.58448e+05 6.06177e+02 -1.43278e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50815e+04 -8.81968e+04 8.16265e+05 2.94828e+02 1.99317e+02 Constr. rmsd 2.94969e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23704999 vol min/aver 0.333! load imb.: force 8.6% pme mesh/force 1.136 Step Time 23705000 47410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38381e+03 2.46206e+04 1.78203e+04 2.01279e+02 3.43701e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60870e+04 -1.77366e+03 -2.59370e+05 6.41053e+02 -1.43952e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54795e+04 -8.84727e+04 8.16355e+05 2.96958e+02 7.30978e+01 Constr. rmsd 3.06319e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23705999 vol min/aver 0.334! load imb.: force 10.2% pme mesh/force 1.099 Step Time 23706000 47412.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47436e+03 2.42667e+04 1.78982e+04 2.26477e+02 3.40945e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59730e+04 -2.36681e+03 -2.58396e+05 6.13180e+02 -1.43901e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52824e+04 -8.86186e+04 8.16383e+05 2.95903e+02 2.98611e+02 Constr. rmsd 2.94289e-06 DD step 23706999 vol min/aver 0.332 load imb.: force 10.2% pme mesh/force 1.118 Step Time 23707000 47414.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52143e+03 2.44358e+04 1.78475e+04 1.81663e+02 3.56558e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60421e+04 -2.16168e+03 -2.58221e+05 6.10674e+02 -1.43178e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56689e+04 -8.75089e+04 8.16368e+05 2.97972e+02 -3.70680e+01 Constr. rmsd 3.03366e-06 DD step 23707999 vol min/aver 0.344 load imb.: force 8.7% pme mesh/force 1.134 Step Time 23708000 47416.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52922e+03 2.45036e+04 1.79668e+04 1.71213e+02 3.42572e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57765e+04 -2.65627e+03 -2.57723e+05 6.29699e+02 -1.43376e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54740e+04 -8.79024e+04 8.16404e+05 2.96929e+02 -2.76103e+02 Constr. rmsd 2.91546e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23708999 vol min/aver 0.338! load imb.: force 10.7% pme mesh/force 1.115 Step Time 23709000 47418.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37107e+03 2.40840e+04 1.78310e+04 1.74123e+02 3.46191e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58415e+04 -1.25292e+03 -2.59533e+05 6.63401e+02 -1.44359e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53183e+04 -8.90406e+04 8.16466e+05 2.96095e+02 4.60708e+02 Constr. rmsd 3.03103e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23709999 vol min/aver 0.324! load imb.: force 7.7% pme mesh/force 1.114 Step Time 23710000 47420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51395e+03 2.41469e+04 1.78585e+04 1.68784e+02 3.36192e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56627e+04 -2.24103e+03 -2.59226e+05 6.22229e+02 -1.45132e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46748e+04 -9.04572e+04 8.16579e+05 2.92651e+02 -5.79774e+02 Constr. rmsd 2.99445e-06 DD step 23710999 vol min/aver 0.297 load imb.: force 7.6% pme mesh/force 1.094 Step Time 23711000 47422.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33017e+03 2.43669e+04 1.78279e+04 2.05531e+02 3.27580e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57785e+04 -2.35105e+03 -2.59360e+05 5.85853e+02 -1.45340e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48838e+04 -9.04562e+04 8.16660e+05 2.93769e+02 9.45880e+01 Constr. rmsd 3.05924e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23711999 vol min/aver 0.311! load imb.: force 12.1% pme mesh/force 1.089 Step Time 23712000 47424.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43947e+03 2.43403e+04 1.77964e+04 1.79465e+02 3.49289e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61007e+04 -2.56359e+03 -2.59379e+05 6.30144e+02 -1.44964e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56925e+04 -8.92711e+04 8.16784e+05 2.98098e+02 -1.13975e+02 Constr. rmsd 2.90595e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23712999 vol min/aver 0.319! load imb.: force 9.2% pme mesh/force 1.077 Step Time 23713000 47426.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54952e+03 2.43665e+04 1.77959e+04 1.99528e+02 3.41268e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57383e+04 -2.07724e+03 -2.59223e+05 6.40199e+02 -1.44597e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55451e+04 -8.90523e+04 8.16794e+05 2.97309e+02 1.49361e+02 Constr. rmsd 2.99727e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23713999 vol min/aver 0.318! load imb.: force 8.7% pme mesh/force 1.118 Step Time 23714000 47428.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53842e+03 2.38742e+04 1.78719e+04 2.07783e+02 3.53107e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58651e+04 -2.07619e+03 -2.59173e+05 6.56395e+02 -1.44705e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49369e+04 -8.97677e+04 8.16658e+05 2.94054e+02 3.91616e+02 Constr. rmsd 3.00967e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23714999 vol min/aver 0.326! load imb.: force 13.1% pme mesh/force 1.116 Step Time 23715000 47430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55935e+03 2.46424e+04 1.78818e+04 1.97911e+02 3.30741e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58591e+04 -2.24956e+03 -2.58880e+05 6.02609e+02 -1.44079e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48813e+04 -8.91974e+04 8.16726e+05 2.93756e+02 -4.01071e+02 Constr. rmsd 2.92213e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23715999 vol min/aver 0.351! load imb.: force 16.2% pme mesh/force 1.064 Step Time 23716000 47432.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56249e+03 2.43677e+04 1.77921e+04 1.42797e+02 3.49520e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60311e+04 -2.57100e+03 -2.58423e+05 6.01136e+02 -1.44002e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56521e+04 -8.83497e+04 8.16602e+05 2.97882e+02 -3.39536e+02 Constr. rmsd 3.04148e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23716999 vol min/aver 0.341! load imb.: force 10.4% pme mesh/force 1.118 Step Time 23717000 47434.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50292e+03 2.42184e+04 1.78128e+04 2.00747e+02 3.49103e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59086e+04 -2.94643e+03 -2.58134e+05 6.22755e+02 -1.44323e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51232e+04 -8.92000e+04 8.16770e+05 2.95051e+02 1.93247e+02 Constr. rmsd 3.06420e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23717999 vol min/aver 0.332! load imb.: force 10.9% pme mesh/force 1.114 Step Time 23718000 47436.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59976e+03 2.42157e+04 1.79451e+04 2.36814e+02 3.47849e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59696e+04 -2.50453e+03 -2.58851e+05 6.30753e+02 -1.44280e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56191e+04 -8.86605e+04 8.17012e+05 2.97705e+02 -6.27519e+01 Constr. rmsd 3.16859e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23718999 vol min/aver 0.334! load imb.: force 11.1% pme mesh/force 1.114 Step Time 23719000 47438.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64449e+03 2.42915e+04 1.78203e+04 2.24905e+02 3.32927e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60420e+04 -1.56222e+03 -2.59614e+05 6.23874e+02 -1.44200e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57566e+04 -8.84436e+04 8.16768e+05 2.98441e+02 -1.15180e+02 Constr. rmsd 3.09107e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23719999 vol min/aver 0.343! load imb.: force 10.1% pme mesh/force 1.103 Step Time 23720000 47440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40827e+03 2.38171e+04 1.78356e+04 2.05304e+02 3.34085e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56909e+04 -1.94578e+03 -2.58691e+05 5.96998e+02 -1.44742e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55653e+04 -8.91764e+04 8.16798e+05 2.97417e+02 -8.42002e+01 Constr. rmsd 3.03387e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23720999 vol min/aver 0.320! load imb.: force 16.8% pme mesh/force 1.050 Step Time 23721000 47442.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42374e+03 2.42710e+04 1.77656e+04 1.42908e+02 3.42924e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59670e+04 -2.00936e+03 -2.59199e+05 6.14481e+02 -1.44594e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54134e+04 -8.91808e+04 8.16684e+05 2.96604e+02 -2.04323e+02 Constr. rmsd 2.90125e-06 DD step 23721999 vol min/aver 0.327 load imb.: force 9.7% pme mesh/force 1.082 Step Time 23722000 47444.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50409e+03 2.46340e+04 1.79391e+04 1.76649e+02 3.43215e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57555e+04 -2.32899e+03 -2.57786e+05 6.36603e+02 -1.43037e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47596e+04 -8.82771e+04 8.16937e+05 2.93105e+02 5.86015e+02 Constr. rmsd 3.03547e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23722999 vol min/aver 0.318! load imb.: force 11.1% pme mesh/force 1.118 Step Time 23723000 47446.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45125e+03 2.42208e+04 1.79024e+04 1.54734e+02 3.41635e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62769e+04 -2.20768e+03 -2.59356e+05 5.77497e+02 -1.44563e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56461e+04 -8.89174e+04 8.17044e+05 2.97850e+02 -3.21932e+01 Constr. rmsd 3.07305e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23723999 vol min/aver 0.326! load imb.: force 9.4% pme mesh/force 1.104 Step Time 23724000 47448.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29763e+03 2.42577e+04 1.76985e+04 1.96673e+02 3.51018e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59312e+04 -2.79180e+03 -2.58654e+05 6.25779e+02 -1.44928e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54675e+04 -8.94608e+04 8.17111e+05 2.96894e+02 -1.46513e+02 Constr. rmsd 3.33086e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23724999 vol min/aver 0.317! load imb.: force 23.7% pme mesh/force 1.011 Step Time 23725000 47450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45020e+03 2.43996e+04 1.76300e+04 1.80116e+02 3.27613e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60561e+04 -2.29251e+03 -2.59598e+05 6.21672e+02 -1.45277e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51965e+04 -9.00804e+04 8.17265e+05 2.95443e+02 -4.16534e+02 Constr. rmsd 2.95066e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23725999 vol min/aver 0.333! load imb.: force 13.6% pme mesh/force 1.086 Step Time 23726000 47452.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59902e+03 2.42457e+04 1.79618e+04 1.89502e+02 3.36233e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60826e+04 -2.55127e+03 -2.58720e+05 5.98905e+02 -1.44232e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49710e+04 -8.92609e+04 8.17307e+05 2.94236e+02 -1.94561e+02 Constr. rmsd 2.96502e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23726999 vol min/aver 0.334! load imb.: force 10.4% pme mesh/force 1.111 Step Time 23727000 47454.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52659e+03 2.44048e+04 1.77204e+04 1.65018e+02 3.38908e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61390e+04 -2.02898e+03 -2.60296e+05 6.28465e+02 -1.45351e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52291e+04 -9.01224e+04 8.17516e+05 2.95618e+02 3.98766e+02 Constr. rmsd 3.04435e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23727999 vol min/aver 0.332! load imb.: force 10.1% pme mesh/force 1.084 Step Time 23728000 47456.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46273e+03 2.41524e+04 1.78182e+04 1.89216e+02 3.51837e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63043e+04 -2.18594e+03 -2.59793e+05 6.51702e+02 -1.44882e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52638e+04 -8.96183e+04 8.17358e+05 2.95804e+02 -2.53657e+02 Constr. rmsd 3.07325e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23728999 vol min/aver 0.334! load imb.: force 8.8% pme mesh/force 1.060 Step Time 23729000 47458.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52948e+03 2.43114e+04 1.78716e+04 1.65111e+02 3.48424e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60951e+04 -2.44879e+03 -2.58811e+05 6.30412e+02 -1.44173e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41274e+04 -9.00453e+04 8.17486e+05 2.89721e+02 1.35764e+02 Constr. rmsd 2.93167e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23729999 vol min/aver 0.317! load imb.: force 16.7% pme mesh/force 1.039 Step Time 23730000 47460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42223e+03 2.42745e+04 1.79815e+04 1.80088e+02 3.34837e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60590e+04 -2.18726e+03 -2.59796e+05 5.78564e+02 -1.45139e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50348e+04 -9.01038e+04 8.17487e+05 2.94578e+02 2.03550e+01 Constr. rmsd 2.95649e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23730999 vol min/aver 0.320! load imb.: force 10.5% pme mesh/force 1.118 Step Time 23731000 47462.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52217e+03 2.42756e+04 1.78051e+04 1.85552e+02 3.53727e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60613e+04 -2.05866e+03 -2.59607e+05 6.04717e+02 -1.44674e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50665e+04 -8.96077e+04 8.17575e+05 2.94747e+02 2.77005e+02 Constr. rmsd 3.07550e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23731999 vol min/aver 0.356! load imb.: force 7.3% pme mesh/force 1.086 Step Time 23732000 47464.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50094e+03 2.45289e+04 1.77856e+04 1.95419e+02 3.31919e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61213e+04 -2.44677e+03 -2.59238e+05 6.23003e+02 -1.44610e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51032e+04 -8.95071e+04 8.17417e+05 2.94944e+02 -2.65267e+02 Constr. rmsd 3.03840e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23732999 vol min/aver 0.351! load imb.: force 12.6% pme mesh/force 1.097 Step Time 23733000 47466.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54157e+03 2.40874e+04 1.79524e+04 2.04427e+02 3.41963e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61580e+04 -1.98455e+03 -2.59677e+05 6.08032e+02 -1.44690e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50664e+04 -8.96238e+04 8.17428e+05 2.94747e+02 -9.73726e+01 Constr. rmsd 2.99285e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23733999 vol min/aver 0.341! load imb.: force 12.8% pme mesh/force 1.065 Step Time 23734000 47468.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59024e+03 2.43832e+04 1.80454e+04 1.89685e+02 3.45743e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60226e+04 -2.40306e+03 -2.58225e+05 6.13946e+02 -1.43325e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58473e+04 -8.74781e+04 8.17583e+05 2.98927e+02 1.39537e+02 Constr. rmsd 2.92008e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23734999 vol min/aver 0.342! load imb.: force 9.9% pme mesh/force 1.057 Step Time 23735000 47470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47023e+03 2.44098e+04 1.80447e+04 1.64009e+02 3.41304e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59465e+04 -2.08922e+03 -2.59257e+05 5.86853e+02 -1.44312e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54162e+04 -8.88953e+04 8.17613e+05 2.96620e+02 -3.41749e+02 Constr. rmsd 3.05310e-06 DD step 23735999 vol min/aver 0.360 load imb.: force 15.7% pme mesh/force 1.082 Step Time 23736000 47472.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53351e+03 2.44192e+04 1.76752e+04 1.82061e+02 3.42260e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61795e+04 -2.14004e+03 -2.58235e+05 6.38432e+02 -1.43325e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56339e+04 -8.76911e+04 8.17467e+05 2.97785e+02 -8.21914e+01 Constr. rmsd 3.14802e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23736999 vol min/aver 0.338! load imb.: force 10.1% pme mesh/force 1.094 Step Time 23737000 47474.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49224e+03 2.38612e+04 1.78384e+04 1.74620e+02 3.36154e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60831e+04 -1.91996e+03 -2.58922e+05 6.17055e+02 -1.44414e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46238e+04 -8.97904e+04 8.17586e+05 2.92378e+02 -2.39901e+02 Constr. rmsd 2.94541e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23737999 vol min/aver 0.348! load imb.: force 11.0% pme mesh/force 1.100 Step Time 23738000 47476.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32568e+03 2.42745e+04 1.78746e+04 1.86895e+02 3.50732e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61917e+04 -1.58732e+03 -2.60108e+05 6.21899e+02 -1.44712e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44034e+04 -9.03089e+04 8.17667e+05 2.91199e+02 4.95603e+02 Constr. rmsd 2.95648e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23738999 vol min/aver 0.330! load imb.: force 9.5% pme mesh/force 1.100 Step Time 23739000 47478.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24773e+03 2.42340e+04 1.79901e+04 1.72195e+02 3.48575e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60287e+04 -2.80974e+03 -2.58503e+05 6.19497e+02 -1.44535e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53992e+04 -8.91358e+04 8.17677e+05 2.96528e+02 4.23467e+02 Constr. rmsd 2.91969e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23739999 vol min/aver 0.352! load imb.: force 8.7% pme mesh/force 1.105 Step Time 23740000 47480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44816e+03 2.44024e+04 1.76167e+04 1.67165e+02 3.43283e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62121e+04 -2.11441e+03 -2.59088e+05 6.25038e+02 -1.44298e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49087e+04 -8.93894e+04 8.17725e+05 2.93903e+02 -2.77067e+00 Constr. rmsd 2.95656e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23740999 vol min/aver 0.342! load imb.: force 14.3% pme mesh/force 1.048 Step Time 23741000 47482.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38465e+03 2.41001e+04 1.75874e+04 2.03761e+02 3.23686e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59967e+04 -1.20072e+03 -2.60887e+05 5.99571e+02 -1.45979e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52059e+04 -9.07731e+04 8.17726e+05 2.95494e+02 -6.52675e+02 Constr. rmsd 3.03744e-06 DD step 23741999 vol min/aver 0.348 load imb.: force 11.0% pme mesh/force 1.096 Step Time 23742000 47484.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31528e+03 2.42743e+04 1.77756e+04 1.97562e+02 3.39305e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61608e+04 -2.50760e+03 -2.59690e+05 6.43460e+02 -1.45437e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49816e+04 -9.04558e+04 8.17872e+05 2.94293e+02 -1.34691e+02 Constr. rmsd 2.97443e-06 DD step 23742999 vol min/aver 0.346 load imb.: force 10.7% pme mesh/force 1.091 Step Time 23743000 47486.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56223e+03 2.40227e+04 1.80704e+04 1.97436e+02 3.45140e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62466e+04 -1.51564e+03 -2.59764e+05 6.28961e+02 -1.44100e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47031e+04 -8.93966e+04 8.17816e+05 2.92802e+02 2.77281e+01 Constr. rmsd 3.08873e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23743999 vol min/aver 0.326! load imb.: force 16.1% pme mesh/force 1.080 Step Time 23744000 47488.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36052e+03 2.44646e+04 1.78577e+04 1.78712e+02 3.35193e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60174e+04 -2.04446e+03 -2.59101e+05 6.29054e+02 -1.44286e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56394e+04 -8.86463e+04 8.17795e+05 2.97814e+02 3.47750e+02 Constr. rmsd 3.01967e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23744999 vol min/aver 0.314! load imb.: force 17.1% pme mesh/force 1.050 Step Time 23745000 47490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63100e+03 2.42413e+04 1.77000e+04 1.72902e+02 3.44902e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60862e+04 -2.74655e+03 -2.58304e+05 6.25727e+02 -1.44145e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63679e+04 -8.77769e+04 8.17778e+05 3.01714e+02 -1.83461e+02 Constr. rmsd 3.01004e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23745999 vol min/aver 0.357! load imb.: force 15.6% pme mesh/force 1.084 Step Time 23746000 47492.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61039e+03 2.44636e+04 1.76073e+04 2.08434e+02 3.46573e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61130e+04 -2.14028e+03 -2.58804e+05 6.11595e+02 -1.43864e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52141e+04 -8.86500e+04 8.17762e+05 2.95538e+02 -7.97206e+01 Constr. rmsd 3.00878e-06 DD step 23746999 vol min/aver 0.328 load imb.: force 11.9% pme mesh/force 1.079 Step Time 23747000 47494.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53511e+03 2.48363e+04 1.78957e+04 1.64401e+02 3.38508e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59979e+04 -2.36095e+03 -2.58569e+05 6.28686e+02 -1.43487e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61570e+04 -8.73303e+04 8.17779e+05 3.00584e+02 -2.29888e+02 Constr. rmsd 3.02123e-06 DD step 23747999 vol min/aver 0.333 load imb.: force 10.5% pme mesh/force 1.084 Step Time 23748000 47496.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68494e+03 2.42760e+04 1.79708e+04 2.13589e+02 3.50653e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61201e+04 -1.75047e+03 -2.58765e+05 6.15528e+02 -1.43128e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51387e+04 -8.79893e+04 8.17879e+05 2.95134e+02 1.31921e+02 Constr. rmsd 2.99942e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23748999 vol min/aver 0.322! load imb.: force 12.9% pme mesh/force 1.062 Step Time 23749000 47498.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44854e+03 2.42321e+04 1.78088e+04 1.65275e+02 3.44337e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61056e+04 -1.80623e+03 -2.59487e+05 6.30577e+02 -1.44459e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55405e+04 -8.89182e+04 8.17786e+05 2.97285e+02 3.15793e+02 Constr. rmsd 2.92109e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23749999 vol min/aver 0.322! load imb.: force 11.7% pme mesh/force 1.066 Step Time 23750000 47500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52529e+03 2.43301e+04 1.78228e+04 1.81247e+02 3.45323e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58051e+04 -1.74284e+03 -2.58856e+05 6.28653e+02 -1.43853e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54136e+04 -8.84391e+04 8.17932e+05 2.96605e+02 5.20744e+02 Constr. rmsd 2.96615e-06 DD step 23750999 vol min/aver 0.325 load imb.: force 11.5% pme mesh/force 1.048 Step Time 23751000 47502.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37998e+03 2.46236e+04 1.78483e+04 1.84574e+02 3.45692e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60499e+04 -1.98793e+03 -2.58749e+05 6.32771e+02 -1.43561e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59758e+04 -8.75848e+04 8.17950e+05 2.99615e+02 -4.50904e+01 Constr. rmsd 3.04285e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23751999 vol min/aver 0.332! load imb.: force 12.7% pme mesh/force 1.094 Step Time 23752000 47504.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42646e+03 2.46906e+04 1.80599e+04 1.83362e+02 3.44511e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58348e+04 -1.93566e+03 -2.58674e+05 5.90510e+02 -1.43379e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62709e+04 -8.71079e+04 8.18022e+05 3.01194e+02 2.10838e+02 Constr. rmsd 2.97033e-06 DD step 23752999 vol min/aver 0.323 load imb.: force 10.8% pme mesh/force 1.076 Step Time 23753000 47506.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49710e+03 2.45630e+04 1.76273e+04 2.09689e+02 3.31161e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59803e+04 -2.42868e+03 -2.58070e+05 6.38691e+02 -1.43671e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.65871e+04 -8.70840e+04 8.17913e+05 3.02887e+02 -3.75144e+02 Constr. rmsd 2.97367e-06 DD step 23753999 vol min/aver 0.344 load imb.: force 14.2% pme mesh/force 1.100 Step Time 23754000 47508.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53425e+03 2.44747e+04 1.77356e+04 1.90005e+02 3.43946e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60498e+04 -2.41900e+03 -2.58229e+05 6.03711e+02 -1.43620e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52421e+04 -8.83780e+04 8.18102e+05 2.95687e+02 5.85909e+01 Constr. rmsd 2.88322e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23754999 vol min/aver 0.341! load imb.: force 8.8% pme mesh/force 1.148 Step Time 23755000 47510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59706e+03 2.44868e+04 1.77858e+04 1.79781e+02 3.42423e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60486e+04 -2.76456e+03 -2.58154e+05 6.12701e+02 -1.43784e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48374e+04 -8.89463e+04 8.18218e+05 2.93521e+02 -8.22686e+01 Constr. rmsd 3.11450e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23755999 vol min/aver 0.330! load imb.: force 9.1% pme mesh/force 1.079 Step Time 23756000 47512.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45140e+03 2.46275e+04 1.78553e+04 1.92800e+02 3.49433e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60975e+04 -1.89097e+03 -2.58831e+05 5.97269e+02 -1.43406e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57990e+04 -8.76065e+04 8.18063e+05 2.98668e+02 3.39724e+02 Constr. rmsd 2.97783e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23756999 vol min/aver 0.309! load imb.: force 11.6% pme mesh/force 1.036 Step Time 23757000 47514.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.73426e+03 2.46694e+04 1.79765e+04 1.99867e+02 3.31106e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58898e+04 -2.26339e+03 -2.58178e+05 6.03629e+02 -1.43057e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61689e+04 -8.68880e+04 8.18102e+05 3.00648e+02 3.38503e+00 Constr. rmsd 2.99179e-06 DD step 23757999 vol min/aver 0.325 load imb.: force 12.3% pme mesh/force 1.063 Step Time 23758000 47516.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37361e+03 2.44397e+04 1.80282e+04 1.88361e+02 3.39191e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56804e+04 -2.64616e+03 -2.58450e+05 5.87202e+02 -1.44407e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52975e+04 -8.91090e+04 8.18307e+05 2.95984e+02 -5.44850e+02 Constr. rmsd 2.92009e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23758999 vol min/aver 0.354! load imb.: force 11.8% pme mesh/force 1.097 Step Time 23759000 47518.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29943e+03 2.40183e+04 1.78920e+04 2.06873e+02 3.43261e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60538e+04 -2.21122e+03 -2.59063e+05 6.19076e+02 -1.44752e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50207e+04 -8.97312e+04 8.18288e+05 2.94503e+02 -1.94307e+02 Constr. rmsd 3.06590e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23759999 vol min/aver 0.350! load imb.: force 11.5% pme mesh/force 1.069 Step Time 23760000 47520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52716e+03 2.41084e+04 1.79377e+04 1.94751e+02 3.35464e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60645e+04 -2.00235e+03 -2.58370e+05 6.26203e+02 -1.43559e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59001e+04 -8.76591e+04 8.18380e+05 2.99209e+02 -3.32389e+02 Constr. rmsd 3.01225e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23760999 vol min/aver 0.343! load imb.: force 8.0% pme mesh/force 1.068 Step Time 23761000 47522.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57187e+03 2.47002e+04 1.78023e+04 1.68658e+02 3.43191e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59684e+04 -2.63494e+03 -2.57857e+05 5.96844e+02 -1.43252e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51325e+04 -8.81196e+04 8.18357e+05 2.95101e+02 -2.48475e+02 Constr. rmsd 2.91458e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23761999 vol min/aver 0.338! load imb.: force 8.0% pme mesh/force 1.099 Step Time 23762000 47524.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38706e+03 2.46870e+04 1.78679e+04 1.90686e+02 3.43049e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58728e+04 -2.09289e+03 -2.59080e+05 6.82297e+02 -1.44055e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59549e+04 -8.80998e+04 8.18510e+05 2.99503e+02 7.19565e+01 Constr. rmsd 2.95425e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23762999 vol min/aver 0.307! load imb.: force 12.7% pme mesh/force 1.079 Step Time 23763000 47526.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58169e+03 2.44114e+04 1.79253e+04 1.81602e+02 3.50710e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60380e+04 -2.60604e+03 -2.59166e+05 6.34256e+02 -1.44493e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47224e+04 -8.97702e+04 8.18610e+05 2.92906e+02 7.13174e+01 Constr. rmsd 2.94240e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23763999 vol min/aver 0.319! load imb.: force 11.6% pme mesh/force 1.080 Step Time 23764000 47528.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40570e+03 2.39835e+04 1.77847e+04 1.94709e+02 3.48504e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61475e+04 -2.12406e+03 -2.59468e+05 6.28591e+02 -1.44962e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56095e+04 -8.93529e+04 8.18544e+05 2.97654e+02 2.43560e+02 Constr. rmsd 2.99851e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23764999 vol min/aver 0.350! load imb.: force 10.6% pme mesh/force 1.061 Step Time 23765000 47530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64107e+03 2.41780e+04 1.77856e+04 1.55321e+02 3.40104e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58628e+04 -1.15183e+03 -2.59875e+05 6.17905e+02 -1.44385e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54578e+04 -8.89272e+04 8.18583e+05 2.96842e+02 9.85231e+01 Constr. rmsd 3.02229e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23765999 vol min/aver 0.344! load imb.: force 8.1% pme mesh/force 1.068 Step Time 23766000 47532.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68122e+03 2.46947e+04 1.79061e+04 2.15524e+02 3.49871e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58571e+04 -2.11647e+03 -2.58353e+05 5.85313e+02 -1.43031e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57740e+04 -8.72567e+04 8.18600e+05 2.98534e+02 2.12757e+02 Constr. rmsd 2.94885e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23766999 vol min/aver 0.338! load imb.: force 11.3% pme mesh/force 1.089 Step Time 23767000 47534.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40794e+03 2.45522e+04 1.78311e+04 1.77310e+02 3.42381e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59330e+04 -2.20394e+03 -2.58223e+05 6.09582e+02 -1.43492e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51754e+04 -8.83166e+04 8.18500e+05 2.95330e+02 -2.17088e+02 Constr. rmsd 2.99042e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23767999 vol min/aver 0.333! load imb.: force 12.5% pme mesh/force 1.103 Step Time 23768000 47536.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33619e+03 2.45193e+04 1.78953e+04 1.73953e+02 3.35530e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57211e+04 -2.76304e+03 -2.57501e+05 6.26954e+02 -1.43636e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51912e+04 -8.84450e+04 8.18520e+05 2.95415e+02 -1.82207e+02 Constr. rmsd 3.05339e-06 DD step 23768999 vol min/aver 0.319 load imb.: force 9.8% pme mesh/force 1.043 Step Time 23769000 47538.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48682e+03 2.43972e+04 1.77861e+04 1.80595e+02 3.45522e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58338e+04 -1.93750e+03 -2.58641e+05 6.32678e+02 -1.43806e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57223e+04 -8.80840e+04 8.18524e+05 2.98258e+02 6.39828e+01 Constr. rmsd 2.88291e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23769999 vol min/aver 0.331! load imb.: force 15.9% pme mesh/force 1.107 Step Time 23770000 47540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50851e+03 2.45766e+04 1.78396e+04 1.75120e+02 3.51581e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60216e+04 -1.58491e+03 -2.58819e+05 6.19629e+02 -1.43147e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55039e+04 -8.76430e+04 8.18414e+05 2.97089e+02 -6.82310e+01 Constr. rmsd 2.90754e-06 DD step 23770999 vol min/aver 0.336 load imb.: force 13.4% pme mesh/force 1.099 Step Time 23771000 47542.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23493e+03 2.42933e+04 1.80461e+04 1.99082e+02 3.52101e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58893e+04 -2.16531e+03 -2.57490e+05 6.37703e+02 -1.42833e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49136e+04 -8.79199e+04 8.18530e+05 2.93929e+02 1.40925e+02 Constr. rmsd 2.99214e-06 DD step 23771999 vol min/aver 0.331 load imb.: force 9.9% pme mesh/force 1.055 Step Time 23772000 47544.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23282e+03 2.43915e+04 1.77189e+04 1.70168e+02 3.52803e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59513e+04 -1.64515e+03 -2.59096e+05 6.51418e+02 -1.44097e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55394e+04 -8.85579e+04 8.18641e+05 2.97279e+02 9.10516e+02 Constr. rmsd 2.97328e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23772999 vol min/aver 0.345! load imb.: force 10.3% pme mesh/force 1.062 Step Time 23773000 47546.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48939e+03 2.43698e+04 1.78173e+04 1.70990e+02 3.38962e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58431e+04 -2.41620e+03 -2.58745e+05 6.21502e+02 -1.44460e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51184e+04 -8.93414e+04 8.18763e+05 2.95026e+02 -2.11412e+02 Constr. rmsd 3.05963e-06 DD step 23773999 vol min/aver 0.314 load imb.: force 11.9% pme mesh/force 1.082 Step Time 23774000 47548.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.76133e+03 2.48825e+04 1.77932e+04 1.95026e+02 3.37898e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60377e+04 -1.82735e+03 -2.58429e+05 6.49482e+02 -1.42558e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56540e+04 -8.69040e+04 8.18809e+05 2.97892e+02 1.36946e+02 Constr. rmsd 2.99698e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23774999 vol min/aver 0.327! load imb.: force 11.1% pme mesh/force 1.093 Step Time 23775000 47550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43344e+03 2.43000e+04 1.78356e+04 1.82376e+02 3.51800e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62568e+04 -1.54018e+03 -2.59683e+05 6.12146e+02 -1.44085e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56677e+04 -8.84172e+04 8.18812e+05 2.97965e+02 4.06858e+02 Constr. rmsd 3.05902e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23775999 vol min/aver 0.336! load imb.: force 13.1% pme mesh/force 1.059 Step Time 23776000 47552.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54052e+03 2.41828e+04 1.76902e+04 1.88262e+02 3.48827e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61399e+04 -1.75635e+03 -2.59226e+05 6.70478e+02 -1.44082e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51969e+04 -8.88854e+04 8.18865e+05 2.95446e+02 1.83260e+02 Constr. rmsd 3.09793e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23776999 vol min/aver 0.337! load imb.: force 12.4% pme mesh/force 1.056 Step Time 23777000 47554.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49616e+03 2.44477e+04 1.78640e+04 2.11091e+02 3.35877e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59233e+04 -2.38049e+03 -2.58801e+05 6.64911e+02 -1.44216e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51082e+04 -8.91077e+04 8.19033e+05 2.94971e+02 -5.10083e+02 Constr. rmsd 2.96064e-06 DD step 23777999 vol min/aver 0.334 load imb.: force 10.7% pme mesh/force 1.093 Step Time 23778000 47556.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67948e+03 2.43536e+04 1.77848e+04 1.96829e+02 3.29765e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59041e+04 -1.45806e+03 -2.59282e+05 6.70539e+02 -1.43853e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53243e+04 -8.85287e+04 8.19033e+05 2.96128e+02 5.26696e+01 Constr. rmsd 3.02099e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23778999 vol min/aver 0.316! load imb.: force 11.2% pme mesh/force 1.090 Step Time 23779000 47558.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47485e+03 2.45402e+04 1.79413e+04 1.82511e+02 3.36353e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59059e+04 -1.94668e+03 -2.58575e+05 6.43875e+02 -1.43470e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50275e+04 -8.84421e+04 8.19056e+05 2.94539e+02 -2.89619e+01 Constr. rmsd 2.88174e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23779999 vol min/aver 0.307! load imb.: force 15.3% pme mesh/force 1.035 Step Time 23780000 47560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59324e+03 2.44994e+04 1.78239e+04 1.91281e+02 3.42974e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60545e+04 -1.88652e+03 -2.58931e+05 6.41537e+02 -1.43584e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48472e+04 -8.87371e+04 8.19116e+05 2.93573e+02 2.05139e+02 Constr. rmsd 2.96135e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23780999 vol min/aver 0.327! load imb.: force 8.6% pme mesh/force 1.077 Step Time 23781000 47562.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30569e+03 2.43100e+04 1.78384e+04 1.83197e+02 3.50205e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59219e+04 -2.17873e+03 -2.58800e+05 6.40074e+02 -1.44278e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56991e+04 -8.85786e+04 8.19026e+05 2.98134e+02 -2.50238e+02 Constr. rmsd 3.12169e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23781999 vol min/aver 0.342! load imb.: force 9.1% pme mesh/force 1.070 Step Time 23782000 47564.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37037e+03 2.46322e+04 1.77068e+04 1.44568e+02 3.39688e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59844e+04 -1.85089e+03 -2.59657e+05 5.84831e+02 -1.44688e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55922e+04 -8.90960e+04 8.19249e+05 2.97561e+02 3.09898e+02 Constr. rmsd 2.99059e-06 DD step 23782999 vol min/aver 0.333 load imb.: force 13.3% pme mesh/force 1.061 Step Time 23783000 47566.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34714e+03 2.44374e+04 1.79497e+04 1.99214e+02 3.45054e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59211e+04 -3.00139e+03 -2.58303e+05 6.26058e+02 -1.44373e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46338e+04 -8.97391e+04 8.19292e+05 2.92432e+02 -1.53928e+02 Constr. rmsd 3.03502e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23783999 vol min/aver 0.328! load imb.: force 10.0% pme mesh/force 1.076 Step Time 23784000 47568.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47468e+03 2.44046e+04 1.77889e+04 2.07659e+02 3.42522e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60183e+04 -1.40844e+03 -2.59950e+05 6.19469e+02 -1.44419e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54675e+04 -8.89517e+04 8.19275e+05 2.96894e+02 4.11446e+02 Constr. rmsd 3.09510e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23784999 vol min/aver 0.329! load imb.: force 15.4% pme mesh/force 1.023 Step Time 23785000 47570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59988e+03 2.40978e+04 1.76654e+04 1.85957e+02 3.45371e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59905e+04 -2.38168e+03 -2.59004e+05 6.29510e+02 -1.44763e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49450e+04 -8.98177e+04 8.19426e+05 2.94097e+02 1.54407e+02 Constr. rmsd 3.04925e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23785999 vol min/aver 0.333! load imb.: force 10.2% pme mesh/force 1.063 Step Time 23786000 47572.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49052e+03 2.44258e+04 1.81105e+04 1.89975e+02 3.51564e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60217e+04 -2.41863e+03 -2.59233e+05 6.25839e+02 -1.44272e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49705e+04 -8.93016e+04 8.19599e+05 2.94233e+02 7.31341e+01 Constr. rmsd 2.98985e-06 DD step 23786999 vol min/aver 0.319 load imb.: force 12.4% pme mesh/force 1.087 Step Time 23787000 47574.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72519e+03 2.41509e+04 1.80987e+04 2.06356e+02 3.51766e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60897e+04 -1.86884e+03 -2.59808e+05 5.84889e+02 -1.44304e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51323e+04 -8.91712e+04 8.19501e+05 2.95100e+02 -4.30516e+01 Constr. rmsd 2.91303e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23787999 vol min/aver 0.322! load imb.: force 8.6% pme mesh/force 1.087 Step Time 23788000 47576.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62028e+03 2.42751e+04 1.79375e+04 1.78137e+02 3.49060e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60866e+04 -2.11301e+03 -2.59346e+05 6.40148e+02 -1.44231e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55181e+04 -8.87124e+04 8.19588e+05 2.97165e+02 1.98008e+02 Constr. rmsd 2.96396e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23788999 vol min/aver 0.289! load imb.: force 11.5% pme mesh/force 1.052 Step Time 23789000 47578.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66677e+03 2.43936e+04 1.79836e+04 1.67749e+02 3.47194e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62101e+04 -1.78010e+03 -2.59401e+05 6.65925e+02 -1.43622e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56964e+04 -8.79251e+04 8.19523e+05 2.98119e+02 1.65682e+02 Constr. rmsd 2.98601e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23789999 vol min/aver 0.297! load imb.: force 7.9% pme mesh/force 1.102 Step Time 23790000 47580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44273e+03 2.43155e+04 1.80400e+04 1.90091e+02 3.46568e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61212e+04 -2.36885e+03 -2.58820e+05 6.03777e+02 -1.44010e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56343e+04 -8.83755e+04 8.19638e+05 2.97787e+02 3.64376e+02 Constr. rmsd 2.93046e-06 DD step 23790999 vol min/aver 0.306 load imb.: force 10.6% pme mesh/force 1.112 Step Time 23791000 47582.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52324e+03 2.43654e+04 1.82763e+04 2.59368e+02 3.52535e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59730e+04 -2.77506e+03 -2.58426e+05 6.23814e+02 -1.43655e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53584e+04 -8.82962e+04 8.19577e+05 2.96310e+02 -3.27473e+02 Constr. rmsd 2.96160e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23791999 vol min/aver 0.328! load imb.: force 9.6% pme mesh/force 1.076 Step Time 23792000 47584.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38236e+03 2.42842e+04 1.78501e+04 1.84812e+02 3.42336e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62078e+04 -2.32898e+03 -2.59512e+05 6.31073e+02 -1.44877e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50048e+04 -8.98725e+04 8.19587e+05 2.94417e+02 -2.20037e+02 Constr. rmsd 2.81402e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23792999 vol min/aver 0.342! load imb.: force 9.3% pme mesh/force 1.054 Step Time 23793000 47586.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55489e+03 2.41102e+04 1.79487e+04 1.98310e+02 3.45566e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59305e+04 -1.96470e+03 -2.59492e+05 6.43044e+02 -1.44615e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49360e+04 -8.96791e+04 8.19610e+05 2.94049e+02 4.04381e+02 Constr. rmsd 2.96595e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23793999 vol min/aver 0.368! load imb.: force 8.9% pme mesh/force 1.093 Step Time 23794000 47588.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49763e+03 2.41225e+04 1.79569e+04 2.07821e+02 3.37208e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58140e+04 -2.09722e+03 -2.59683e+05 6.03393e+02 -1.45206e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52169e+04 -8.99889e+04 8.19584e+05 2.95553e+02 -3.15298e+02 Constr. rmsd 2.98083e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23794999 vol min/aver 0.322! load imb.: force 10.4% pme mesh/force 1.103 Step Time 23795000 47590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48822e+03 2.46389e+04 1.80106e+04 2.61212e+02 3.40540e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58032e+04 -1.66954e+03 -2.59236e+05 5.97961e+02 -1.43700e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51803e+04 -8.85192e+04 8.19700e+05 2.95357e+02 3.19849e+02 Constr. rmsd 2.81341e-06 Writing checkpoint, step 23795900 at Thu Mar 9 17:05:43 2023 DD load balancing is limited by minimum cell size in dimension Y DD step 23795999 vol min/aver 0.350! load imb.: force 11.9% pme mesh/force 1.095 Step Time 23796000 47592.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43324e+03 2.45181e+04 1.79803e+04 1.79580e+02 3.42766e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60143e+04 -1.01627e+03 -2.60068e+05 6.14701e+02 -1.43916e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59198e+04 -8.79961e+04 8.19581e+05 2.99315e+02 6.05672e+02 Constr. rmsd 2.91519e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23796999 vol min/aver 0.332! load imb.: force 11.1% pme mesh/force 1.100 Step Time 23797000 47594.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52614e+03 2.41881e+04 1.78982e+04 2.09243e+02 3.43544e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60820e+04 -1.78807e+03 -2.58237e+05 5.96850e+02 -1.43089e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56225e+04 -8.74662e+04 8.19613e+05 2.97724e+02 -9.24763e+01 Constr. rmsd 2.90062e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23797999 vol min/aver 0.334! load imb.: force 14.4% pme mesh/force 1.052 Step Time 23798000 47596.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37908e+03 2.45467e+04 1.80765e+04 1.71770e+02 3.51750e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58789e+04 -2.10309e+03 -2.58158e+05 6.72744e+02 -1.43018e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59867e+04 -8.70315e+04 8.19644e+05 2.99673e+02 1.89761e+02 Constr. rmsd 3.12405e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23798999 vol min/aver 0.310! load imb.: force 12.9% pme mesh/force 1.099 Step Time 23799000 47598.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50061e+03 2.44533e+04 1.79179e+04 2.00580e+02 3.51833e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59137e+04 -1.61776e+03 -2.58936e+05 6.24594e+02 -1.43425e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52634e+04 -8.81619e+04 8.19655e+05 2.95801e+02 5.17957e+02 Constr. rmsd 3.04070e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23799999 vol min/aver 0.333! load imb.: force 10.7% pme mesh/force 1.112 Step Time 23800000 47600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42286e+03 2.44166e+04 1.79428e+04 1.71711e+02 3.36382e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59968e+04 -2.01199e+03 -2.59097e+05 6.31501e+02 -1.44163e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52833e+04 -8.88796e+04 8.19645e+05 2.95908e+02 8.54971e+01 Constr. rmsd 2.95377e-06 DD step 23800999 vol min/aver 0.364 load imb.: force 14.9% pme mesh/force 1.107 Step Time 23801000 47602.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43030e+03 2.38035e+04 1.78961e+04 1.78349e+02 3.43181e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59812e+04 -1.44148e+03 -2.59783e+05 6.35217e+02 -1.44868e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54568e+04 -8.94115e+04 8.19752e+05 2.96837e+02 -1.34680e+02 Constr. rmsd 3.00480e-06 DD step 23801999 vol min/aver 0.335 load imb.: force 11.1% pme mesh/force 1.086 Step Time 23802000 47604.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52697e+03 2.43336e+04 1.77440e+04 1.65693e+02 3.42700e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60903e+04 -1.57818e+03 -2.59743e+05 7.04288e+02 -1.44329e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42352e+04 -9.00942e+04 8.20036e+05 2.90298e+02 1.86306e+02 Constr. rmsd 2.90097e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23802999 vol min/aver 0.326! load imb.: force 8.2% pme mesh/force 1.082 Step Time 23803000 47606.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43617e+03 2.44080e+04 1.80914e+04 2.16928e+02 3.51589e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58928e+04 -2.27905e+03 -2.58959e+05 6.45102e+02 -1.44032e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49567e+04 -8.90753e+04 8.20078e+05 2.94160e+02 1.15555e+02 Constr. rmsd 2.95402e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23803999 vol min/aver 0.325! load imb.: force 11.1% pme mesh/force 1.065 Step Time 23804000 47608.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56472e+03 2.45724e+04 1.79829e+04 1.67721e+02 3.35874e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59677e+04 -1.95178e+03 -2.58959e+05 6.10464e+02 -1.43686e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57198e+04 -8.79660e+04 8.20194e+05 2.98245e+02 -1.40353e+02 Constr. rmsd 3.14431e-06 DD step 23804999 vol min/aver 0.323 load imb.: force 8.8% pme mesh/force 1.074 Step Time 23805000 47610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50433e+03 2.43678e+04 1.81833e+04 1.83402e+02 3.39993e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59463e+04 -1.70027e+03 -2.59756e+05 6.28414e+02 -1.44243e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57838e+04 -8.84589e+04 8.20010e+05 2.98587e+02 9.62596e+01 Constr. rmsd 3.20059e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23805999 vol min/aver 0.339! load imb.: force 13.3% pme mesh/force 1.095 Step Time 23806000 47612.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36928e+03 2.41567e+04 1.78822e+04 1.61857e+02 3.41870e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59920e+04 -2.03608e+03 -2.58987e+05 6.55289e+02 -1.44387e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54358e+04 -8.89515e+04 8.19943e+05 2.96724e+02 1.95157e+02 Constr. rmsd 2.95078e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23806999 vol min/aver 0.354! load imb.: force 10.8% pme mesh/force 1.076 Step Time 23807000 47614.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46517e+03 2.46158e+04 1.78564e+04 1.81676e+02 3.38103e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57119e+04 -2.25067e+03 -2.58082e+05 6.17305e+02 -1.43503e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63070e+04 -8.71964e+04 8.20080e+05 3.01388e+02 -1.53329e+02 Constr. rmsd 3.04928e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23807999 vol min/aver 0.352! load imb.: force 10.8% pme mesh/force 1.082 Step Time 23808000 47616.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54312e+03 2.45739e+04 1.77651e+04 2.02564e+02 3.37465e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60806e+04 -1.71296e+03 -2.59306e+05 6.04043e+02 -1.43875e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56791e+04 -8.81960e+04 8.20112e+05 2.98026e+02 4.69448e+02 Constr. rmsd 3.08552e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23808999 vol min/aver 0.350! load imb.: force 10.6% pme mesh/force 1.053 Step Time 23809000 47618.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41230e+03 2.49002e+04 1.76473e+04 1.80688e+02 3.32633e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59327e+04 -1.42375e+03 -2.59632e+05 6.04359e+02 -1.44052e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54509e+04 -8.86009e+04 8.20185e+05 2.96805e+02 3.08247e+02 Constr. rmsd 2.97399e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23809999 vol min/aver 0.353! load imb.: force 13.1% pme mesh/force 1.065 Step Time 23810000 47620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47674e+03 2.40111e+04 1.79075e+04 2.44357e+02 3.45470e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60503e+04 -1.89030e+03 -2.59629e+05 6.22530e+02 -1.44752e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47649e+04 -8.99871e+04 8.20210e+05 2.93133e+02 -4.58452e+02 Constr. rmsd 3.00507e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23810999 vol min/aver 0.356! load imb.: force 9.8% pme mesh/force 1.096 Step Time 23811000 47622.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40120e+03 2.43495e+04 1.78665e+04 2.05359e+02 3.50407e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60724e+04 -2.43208e+03 -2.58664e+05 5.77618e+02 -1.44120e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46606e+04 -8.94591e+04 8.20284e+05 2.92575e+02 1.57218e+02 Constr. rmsd 3.05514e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23811999 vol min/aver 0.350! load imb.: force 9.1% pme mesh/force 1.115 Step Time 23812000 47624.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52945e+03 2.43577e+04 1.78956e+04 1.71357e+02 3.50281e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61537e+04 -2.36425e+03 -2.58950e+05 6.47903e+02 -1.44056e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57589e+04 -8.82971e+04 8.20279e+05 2.98454e+02 -1.22184e+01 Constr. rmsd 2.97367e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 23812999 vol min/aver 0.345! load imb.: force 10.3% pme mesh/force 1.104 Step Time 23813000 47626.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50931e+03 2.40002e+04 1.78256e+04 2.00208e+02 3.47269e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61646e+04 -2.28567e+03 -2.58986e+05 6.10573e+02 -1.44489e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49788e+04 -8.95102e+04 8.20364e+05 2.94278e+02 2.36824e+01 Constr. rmsd 2.94903e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23813999 vol min/aver 0.342! load imb.: force 11.2% pme mesh/force 1.092 Step Time 23814000 47628.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51029e+03 2.42277e+04 1.76389e+04 1.78312e+02 3.37709e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62332e+04 -1.79775e+03 -2.59289e+05 6.28879e+02 -1.44292e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48794e+04 -8.94127e+04 8.20410e+05 2.93746e+02 1.46525e+02 Constr. rmsd 2.92286e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 23814999 vol min/aver 0.345! load imb.: force 11.8% pme mesh/force 1.093 Step Time 23815000 47630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60790e+03 2.41626e+04 1.78331e+04 1.99996e+02 3.47006e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59935e+04 -1.29818e+03 -2.59638e+05 6.44647e+02 -1.44024e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53774e+04 -8.86470e+04 8.20283e+05 2.96412e+02 8.12481e+01 Constr. rmsd 2.89337e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23815999 vol min/aver 0.314! load imb.: force 9.1% pme mesh/force 1.099 Step Time 23816000 47632.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57972e+03 2.40118e+04 1.78840e+04 1.56802e+02 3.52434e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61285e+04 -1.97819e+03 -2.59361e+05 6.07423e+02 -1.44446e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48367e+04 -8.96097e+04 8.20330e+05 2.93518e+02 2.43144e+00 Constr. rmsd 2.91417e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23816999 vol min/aver 0.318! load imb.: force 10.8% pme mesh/force 1.084 Step Time 23817000 47634.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67057e+03 2.46249e+04 1.76424e+04 1.67817e+02 3.49637e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60850e+04 -2.23701e+03 -2.58406e+05 6.33529e+02 -1.43322e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62605e+04 -8.70615e+04 8.20233e+05 3.01139e+02 -1.41293e+02 Constr. rmsd 3.05372e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23817999 vol min/aver 0.312! load imb.: force 10.7% pme mesh/force 1.091 Step Time 23818000 47636.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52039e+03 2.46051e+04 1.77617e+04 2.24557e+02 3.43534e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59243e+04 -1.47094e+03 -2.59359e+05 6.56958e+02 -1.43702e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51147e+04 -8.85869e+04 8.20256e+05 2.95005e+02 -2.30810e+02 Constr. rmsd 2.93392e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23818999 vol min/aver 0.308! load imb.: force 10.7% pme mesh/force 1.113 Step Time 23819000 47638.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35053e+03 2.45831e+04 1.77939e+04 1.85594e+02 3.43832e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60087e+04 -1.40121e+03 -2.59595e+05 6.28475e+02 -1.44008e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52203e+04 -8.87873e+04 8.20348e+05 2.95571e+02 8.92157e+00 Constr. rmsd 3.04167e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23819999 vol min/aver 0.330! load imb.: force 11.9% pme mesh/force 1.116 Step Time 23820000 47640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56142e+03 2.47736e+04 1.78497e+04 1.95089e+02 3.44618e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58414e+04 -2.02255e+03 -2.58375e+05 6.34476e+02 -1.43096e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58997e+04 -8.71963e+04 8.20463e+05 2.99207e+02 -1.12795e+02 Constr. rmsd 3.03352e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23820999 vol min/aver 0.351! load imb.: force 9.6% pme mesh/force 1.061 Step Time 23821000 47642.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44366e+03 2.42928e+04 1.79104e+04 1.99624e+02 3.36388e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60562e+04 -2.19332e+03 -2.58974e+05 6.27959e+02 -1.44273e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57837e+04 -8.84891e+04 8.20609e+05 2.98586e+02 1.05158e+02 Constr. rmsd 3.12214e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23821999 vol min/aver 0.353! load imb.: force 12.2% pme mesh/force 1.077 Step Time 23822000 47644.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44167e+03 2.40798e+04 1.78139e+04 1.96180e+02 3.33652e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60934e+04 -2.32736e+03 -2.59008e+05 6.15678e+02 -1.44758e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48726e+04 -8.98856e+04 8.20624e+05 2.93710e+02 -3.05129e+02 Constr. rmsd 2.95393e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23822999 vol min/aver 0.332! load imb.: force 10.7% pme mesh/force 1.090 Step Time 23823000 47646.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49631e+03 2.45611e+04 1.77786e+04 1.74206e+02 3.40841e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61859e+04 -2.01570e+03 -2.59509e+05 6.21776e+02 -1.44299e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52787e+04 -8.90201e+04 8.20707e+05 2.95883e+02 3.13096e+00 Constr. rmsd 3.01109e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23823999 vol min/aver 0.359! load imb.: force 9.3% pme mesh/force 1.072 Step Time 23824000 47648.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40851e+03 2.44538e+04 1.77639e+04 1.47551e+02 3.34090e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62573e+04 -2.50496e+03 -2.59028e+05 5.94585e+02 -1.44567e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48549e+04 -8.97120e+04 8.20793e+05 2.93615e+02 -2.25229e+02 Constr. rmsd 3.06839e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23824999 vol min/aver 0.346! load imb.: force 12.8% pme mesh/force 1.067 Step Time 23825000 47650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60094e+03 2.39276e+04 1.78599e+04 2.01885e+02 3.47340e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61917e+04 -2.22088e+03 -2.59050e+05 6.47550e+02 -1.44368e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54035e+04 -8.89641e+04 8.20789e+05 2.96551e+02 7.61402e+01 Constr. rmsd 2.90620e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23825999 vol min/aver 0.301! load imb.: force 9.8% pme mesh/force 1.097 Step Time 23826000 47652.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44721e+03 2.40255e+04 1.77763e+04 1.67046e+02 3.40565e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60530e+04 -2.03564e+03 -2.58886e+05 6.57036e+02 -1.44389e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54599e+04 -8.89296e+04 8.20789e+05 2.96853e+02 -3.05008e+02 Constr. rmsd 2.90525e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23826999 vol min/aver 0.305! load imb.: force 11.7% pme mesh/force 1.064 Step Time 23827000 47654.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56070e+03 2.39485e+04 1.79199e+04 1.56459e+02 3.48507e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62330e+04 -2.58967e+03 -2.58860e+05 6.65879e+02 -1.44480e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53605e+04 -8.91196e+04 8.20950e+05 2.96321e+02 5.36775e+01 Constr. rmsd 3.01164e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23827999 vol min/aver 0.341! load imb.: force 9.7% pme mesh/force 1.100 Step Time 23828000 47656.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32078e+03 2.37592e+04 1.78269e+04 1.79852e+02 3.46192e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62071e+04 -2.27423e+03 -2.58990e+05 6.49909e+02 -1.44859e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52709e+04 -8.95877e+04 8.20961e+05 2.95841e+02 -1.02950e+02 Constr. rmsd 3.01417e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23828999 vol min/aver 0.331! load imb.: force 9.8% pme mesh/force 1.073 Step Time 23829000 47658.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48565e+03 2.43992e+04 1.78025e+04 1.62586e+02 3.29904e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60629e+04 -1.96355e+03 -2.59540e+05 6.79460e+02 -1.44612e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52991e+04 -8.93129e+04 8.20884e+05 2.95993e+02 1.72355e+01 Constr. rmsd 2.98060e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23829999 vol min/aver 0.327! load imb.: force 9.9% pme mesh/force 1.078 Step Time 23830000 47660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29464e+03 2.45714e+04 1.76110e+04 1.93107e+02 3.39337e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61027e+04 -2.43555e+03 -2.58477e+05 6.88807e+02 -1.44058e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49180e+04 -8.91398e+04 8.20914e+05 2.93952e+02 1.72123e+02 Constr. rmsd 2.93409e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 23830999 vol min/aver 0.328! load imb.: force 9.5% pme mesh/force 1.107 Step Time 23831000 47662.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43960e+03 2.45956e+04 1.78753e+04 1.97703e+02 3.41419e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62943e+04 -2.28211e+03 -2.58331e+05 6.23635e+02 -1.43173e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57672e+04 -8.74058e+04 8.20880e+05 2.98498e+02 -2.19104e+02 Constr. rmsd 3.15982e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23831999 vol min/aver 0.326! load imb.: force 9.5% pme mesh/force 1.104 Step Time 23832000 47664.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43686e+03 2.41261e+04 1.77174e+04 1.99493e+02 3.38063e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60276e+04 -1.87834e+03 -2.59470e+05 6.40352e+02 -1.44820e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50497e+04 -8.97703e+04 8.20941e+05 2.94657e+02 -2.63275e+02 Constr. rmsd 2.86929e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23832999 vol min/aver 0.338! load imb.: force 13.7% pme mesh/force 1.047 Step Time 23833000 47666.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44727e+03 2.39218e+04 1.78002e+04 2.08157e+02 3.42596e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61319e+04 -1.83939e+03 -2.58868e+05 6.05342e+02 -1.44167e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50714e+04 -8.90952e+04 8.21033e+05 2.94774e+02 -1.80013e+02 Constr. rmsd 3.00157e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23833999 vol min/aver 0.352! load imb.: force 10.9% pme mesh/force 1.085 Step Time 23834000 47668.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48956e+03 2.45029e+04 1.77788e+04 2.04626e+02 3.30541e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60859e+04 -2.07426e+03 -2.59323e+05 6.66391e+02 -1.44364e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58162e+04 -8.85474e+04 8.21185e+05 2.98760e+02 -1.63170e+02 Constr. rmsd 3.17629e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23834999 vol min/aver 0.326! load imb.: force 10.9% pme mesh/force 1.080 Step Time 23835000 47670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40965e+03 2.42890e+04 1.77890e+04 2.13118e+02 3.47702e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63891e+04 -2.44823e+03 -2.59231e+05 6.16725e+02 -1.44495e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56945e+04 -8.88009e+04 8.21176e+05 2.98109e+02 1.28724e+02 Constr. rmsd 3.03886e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23835999 vol min/aver 0.333! load imb.: force 11.9% pme mesh/force 1.095 Step Time 23836000 47672.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37531e+03 2.41171e+04 1.78254e+04 2.16455e+02 3.44769e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58917e+04 -1.33657e+03 -2.60062e+05 6.27127e+02 -1.44898e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49606e+04 -8.99374e+04 8.21115e+05 2.94181e+02 6.11092e+02 Constr. rmsd 3.01633e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23836999 vol min/aver 0.320! load imb.: force 14.1% pme mesh/force 1.077 Step Time 23837000 47674.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47034e+03 2.39489e+04 1.78680e+04 1.79156e+02 3.43335e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60429e+04 -1.78300e+03 -2.59525e+05 6.50907e+02 -1.44715e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49128e+04 -8.98020e+04 8.21093e+05 2.93925e+02 1.69981e+02 Constr. rmsd 3.01628e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23837999 vol min/aver 0.341! load imb.: force 9.4% pme mesh/force 1.134 Step Time 23838000 47676.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49526e+03 2.46488e+04 1.79426e+04 1.68792e+02 3.36550e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59195e+04 -2.02510e+03 -2.59388e+05 6.25252e+02 -1.44248e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52422e+04 -8.90055e+04 8.21168e+05 2.95688e+02 2.63034e+02 Constr. rmsd 3.07138e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23838999 vol min/aver 0.344! load imb.: force 12.3% pme mesh/force 1.106 Step Time 23839000 47678.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37069e+03 2.44733e+04 1.77710e+04 1.64848e+02 3.47541e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61038e+04 -1.93441e+03 -2.59243e+05 6.74658e+02 -1.44144e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57729e+04 -8.83707e+04 8.21366e+05 2.98529e+02 1.90907e+02 Constr. rmsd 3.13073e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23839999 vol min/aver 0.346! load imb.: force 12.0% pme mesh/force 1.083 Step Time 23840000 47680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34725e+03 2.44856e+04 1.79550e+04 1.90064e+02 3.41962e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60991e+04 -1.88132e+03 -2.59743e+05 6.42183e+02 -1.44486e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54312e+04 -8.90544e+04 8.21389e+05 2.96700e+02 2.33231e+02 Constr. rmsd 3.02975e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23840999 vol min/aver 0.337! load imb.: force 9.9% pme mesh/force 1.100 Step Time 23841000 47682.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51810e+03 2.43456e+04 1.78797e+04 1.53439e+02 3.49098e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60393e+04 -1.94089e+03 -2.59076e+05 6.31496e+02 -1.43959e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48932e+04 -8.90653e+04 8.21463e+05 2.93820e+02 2.86358e+02 Constr. rmsd 2.85196e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23841999 vol min/aver 0.334! load imb.: force 11.2% pme mesh/force 1.096 Step Time 23842000 47684.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41540e+03 2.45069e+04 1.79116e+04 1.73846e+02 3.46996e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60679e+04 -2.59766e+03 -2.58462e+05 6.63386e+02 -1.43851e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60865e+04 -8.77646e+04 8.21456e+05 3.00207e+02 -7.15564e+01 Constr. rmsd 3.00985e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23842999 vol min/aver 0.343! load imb.: force 9.8% pme mesh/force 1.112 Step Time 23843000 47686.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46690e+03 2.44104e+04 1.78254e+04 1.96406e+02 3.50115e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62605e+04 -2.54081e+03 -2.58606e+05 6.62418e+02 -1.43824e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54593e+04 -8.83643e+04 8.21449e+05 2.96850e+02 3.25335e+01 Constr. rmsd 3.05408e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23843999 vol min/aver 0.340! load imb.: force 12.0% pme mesh/force 1.038 Step Time 23844000 47688.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49920e+03 2.42469e+04 1.79015e+04 1.83731e+02 3.36771e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57879e+04 -2.62560e+03 -2.58404e+05 6.14981e+02 -1.44427e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54694e+04 -8.89580e+04 8.21460e+05 2.96904e+02 1.47069e+02 Constr. rmsd 2.92178e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23844999 vol min/aver 0.336! load imb.: force 10.7% pme mesh/force 1.098 Step Time 23845000 47690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33942e+03 2.48300e+04 1.78614e+04 1.78555e+02 3.37116e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58443e+04 -2.56497e+03 -2.58479e+05 6.64873e+02 -1.43954e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58060e+04 -8.81482e+04 8.21515e+05 2.98706e+02 4.86540e+02 Constr. rmsd 2.93735e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23845999 vol min/aver 0.328! load imb.: force 10.8% pme mesh/force 1.096 Step Time 23846000 47692.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65719e+03 2.46384e+04 1.78836e+04 1.63571e+02 3.54082e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60725e+04 -2.30135e+03 -2.59008e+05 6.54464e+02 -1.43699e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50059e+04 -8.86926e+04 8.21646e+05 2.94423e+02 -2.44730e+02 Constr. rmsd 2.90222e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23846999 vol min/aver 0.333! load imb.: force 10.3% pme mesh/force 1.082 Step Time 23847000 47694.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54053e+03 2.46630e+04 1.77674e+04 1.76483e+02 3.34322e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59913e+04 -2.14423e+03 -2.58698e+05 6.12417e+02 -1.43748e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58806e+04 -8.78676e+04 8.21523e+05 2.99105e+02 -3.62468e+02 Constr. rmsd 3.11183e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23847999 vol min/aver 0.317! load imb.: force 11.9% pme mesh/force 1.091 Step Time 23848000 47696.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53431e+03 2.43857e+04 1.79320e+04 2.23971e+02 3.44675e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59734e+04 -2.13565e+03 -2.59010e+05 6.61496e+02 -1.43988e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49406e+04 -8.90476e+04 8.21534e+05 2.94074e+02 -8.02582e+01 Constr. rmsd 2.95428e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 23848999 vol min/aver 0.316! load imb.: force 10.4% pme mesh/force 1.105 Step Time 23849000 47698.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63864e+03 2.50043e+04 1.79431e+04 1.86952e+02 3.43239e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59655e+04 -1.57874e+03 -2.59174e+05 6.19561e+02 -1.42963e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50435e+04 -8.79192e+04 8.21578e+05 2.94625e+02 3.27014e+02 Constr. rmsd 2.89661e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23849999 vol min/aver 0.303! load imb.: force 9.1% pme mesh/force 1.109 Step Time 23850000 47700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.74942e+03 2.46456e+04 1.76598e+04 1.96363e+02 3.36104e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63848e+04 -2.17219e+03 -2.58865e+05 6.62623e+02 -1.43377e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54668e+04 -8.79104e+04 8.21534e+05 2.96890e+02 -5.95239e+01 Constr. rmsd 3.01675e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23850999 vol min/aver 0.317! load imb.: force 8.8% pme mesh/force 1.127 Step Time 23851000 47702.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42788e+03 2.47425e+04 1.77536e+04 1.61264e+02 3.41648e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61608e+04 -2.08419e+03 -2.59151e+05 6.42688e+02 -1.43930e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53393e+04 -8.85905e+04 8.21539e+05 2.96208e+02 2.93424e+02 Constr. rmsd 3.11953e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23851999 vol min/aver 0.326! load imb.: force 9.0% pme mesh/force 1.104 Step Time 23852000 47704.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48063e+03 2.44102e+04 1.77714e+04 2.08485e+02 3.35114e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61635e+04 -1.93592e+03 -2.59002e+05 6.58432e+02 -1.43894e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57339e+04 -8.81602e+04 8.21780e+05 2.98320e+02 1.79214e+02 Constr. rmsd 3.05329e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23852999 vol min/aver 0.324! load imb.: force 12.9% pme mesh/force 1.115 Step Time 23853000 47706.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39501e+03 2.46306e+04 1.77424e+04 1.82225e+02 3.29883e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59255e+04 -2.51905e+03 -2.58045e+05 6.58379e+02 -1.43731e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50190e+04 -8.87124e+04 8.21705e+05 2.94493e+02 -1.51724e+01 Constr. rmsd 3.09326e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23853999 vol min/aver 0.331! load imb.: force 9.4% pme mesh/force 1.130 Step Time 23854000 47708.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53874e+03 2.43863e+04 1.78583e+04 2.36382e+02 3.44921e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60743e+04 -1.56670e+03 -2.59631e+05 6.49096e+02 -1.44005e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57358e+04 -8.82694e+04 8.21781e+05 2.98330e+02 -5.92548e+01 Constr. rmsd 3.04246e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23854999 vol min/aver 0.327! load imb.: force 13.0% pme mesh/force 1.128 Step Time 23855000 47710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53600e+03 2.45023e+04 1.79071e+04 1.91557e+02 3.38562e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60193e+04 -2.99094e+03 -2.58369e+05 6.79259e+02 -1.44139e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51591e+04 -8.89800e+04 8.21895e+05 2.95243e+02 -3.30737e+01 Constr. rmsd 3.11146e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23855999 vol min/aver 0.340! load imb.: force 8.8% pme mesh/force 1.083 Step Time 23856000 47712.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43089e+03 2.44406e+04 1.78259e+04 2.31689e+02 3.53664e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60853e+04 -2.64659e+03 -2.59057e+05 6.29111e+02 -1.44523e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51006e+04 -8.94226e+04 8.21811e+05 2.94930e+02 -2.43819e+02 Constr. rmsd 2.92042e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23856999 vol min/aver 0.321! load imb.: force 13.8% pme mesh/force 1.080 Step Time 23857000 47714.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59878e+03 2.47150e+04 1.79452e+04 1.63932e+02 3.39736e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59632e+04 -2.02470e+03 -2.59269e+05 6.59325e+02 -1.43850e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53748e+04 -8.84756e+04 8.21688e+05 2.96398e+02 -5.47796e+02 Constr. rmsd 2.94595e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23857999 vol min/aver 0.312! load imb.: force 9.9% pme mesh/force 1.090 Step Time 23858000 47716.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47542e+03 2.42795e+04 1.79160e+04 1.94315e+02 3.46973e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62179e+04 -1.76655e+03 -2.59488e+05 6.04728e+02 -1.44097e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52876e+04 -8.88091e+04 8.21644e+05 2.95931e+02 1.15685e+02 Constr. rmsd 2.99894e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23858999 vol min/aver 0.340! load imb.: force 9.3% pme mesh/force 1.092 Step Time 23859000 47718.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58218e+03 2.43612e+04 1.79898e+04 1.53350e+02 3.44368e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60796e+04 -1.68486e+03 -2.59202e+05 6.43062e+02 -1.43634e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55655e+04 -8.80685e+04 8.21758e+05 2.97418e+02 1.12715e+02 Constr. rmsd 3.04775e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23859999 vol min/aver 0.338! load imb.: force 10.2% pme mesh/force 1.125 Step Time 23860000 47720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52556e+03 2.48642e+04 1.80218e+04 1.83696e+02 3.45888e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62881e+04 -2.44290e+03 -2.58310e+05 5.96126e+02 -1.42814e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50558e+04 -8.77583e+04 8.21788e+05 2.94690e+02 -1.81499e+02 Constr. rmsd 2.91933e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23860999 vol min/aver 0.333! load imb.: force 10.2% pme mesh/force 1.071 Step Time 23861000 47722.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63568e+03 2.43134e+04 1.79583e+04 1.71274e+02 3.36692e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60322e+04 -2.13520e+03 -2.58647e+05 6.39220e+02 -1.43666e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50409e+04 -8.86248e+04 8.21935e+05 2.94610e+02 -4.32164e+02 Constr. rmsd 3.01062e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23861999 vol min/aver 0.332! load imb.: force 9.1% pme mesh/force 1.087 Step Time 23862000 47724.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36204e+03 2.42730e+04 1.78599e+04 2.20859e+02 3.35360e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59648e+04 -2.26637e+03 -2.59126e+05 5.77376e+02 -1.44781e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48312e+04 -8.99497e+04 8.21942e+05 2.93488e+02 -2.83899e+02 Constr. rmsd 2.93093e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23862999 vol min/aver 0.311! load imb.: force 11.4% pme mesh/force 1.124 Step Time 23863000 47726.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52730e+03 2.42840e+04 1.77919e+04 2.05960e+02 3.41562e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61313e+04 -2.41782e+03 -2.58362e+05 5.94595e+02 -1.43829e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53881e+04 -8.84414e+04 8.22056e+05 2.96469e+02 -2.07375e+02 Constr. rmsd 2.98023e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23863999 vol min/aver 0.345! load imb.: force 10.3% pme mesh/force 1.110 Step Time 23864000 47728.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45656e+03 2.40684e+04 1.78095e+04 1.86161e+02 3.39268e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63621e+04 -2.34455e+03 -2.59321e+05 6.34881e+02 -1.44756e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53323e+04 -8.94232e+04 8.22170e+05 2.96170e+02 2.21042e+02 Constr. rmsd 2.83196e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23864999 vol min/aver 0.335! load imb.: force 12.1% pme mesh/force 1.107 Step Time 23865000 47730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38056e+03 2.46796e+04 1.78462e+04 1.54776e+02 3.38229e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59318e+04 -1.98375e+03 -2.59458e+05 6.34150e+02 -1.44432e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54255e+04 -8.90069e+04 8.22199e+05 2.96669e+02 1.23536e+02 Constr. rmsd 3.06612e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23865999 vol min/aver 0.323! load imb.: force 14.1% pme mesh/force 1.016 Step Time 23866000 47732.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61165e+03 2.44787e+04 1.78307e+04 1.57377e+02 3.42559e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58422e+04 -1.82788e+03 -2.59397e+05 6.13388e+02 -1.44265e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47877e+04 -8.94778e+04 8.22203e+05 2.93255e+02 2.83027e+01 Constr. rmsd 2.93772e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 23866999 vol min/aver 0.333! load imb.: force 8.4% pme mesh/force 1.097 Step Time 23867000 47734.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46073e+03 2.39535e+04 1.77351e+04 2.01335e+02 3.49894e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61238e+04 -3.00483e+03 -2.58698e+05 6.09761e+02 -1.45120e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42015e+04 -9.09181e+04 8.22321e+05 2.90117e+02 -4.30298e+02 Constr. rmsd 3.04191e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23867999 vol min/aver 0.333! load imb.: force 13.7% pme mesh/force 1.068 Step Time 23868000 47736.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49861e+03 2.38495e+04 1.76379e+04 1.50926e+02 3.47563e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61862e+04 -2.41541e+03 -2.59570e+05 6.34300e+02 -1.45552e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47299e+04 -9.08219e+04 8.22319e+05 2.92946e+02 -7.49276e+01 Constr. rmsd 2.92981e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23868999 vol min/aver 0.329! load imb.: force 10.0% pme mesh/force 1.071 Step Time 23869000 47738.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40509e+03 2.41400e+04 1.76361e+04 1.79891e+02 3.50698e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59488e+04 -2.24268e+03 -2.58814e+05 6.51228e+02 -1.44588e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47650e+04 -8.98231e+04 8.22332e+05 2.93134e+02 -1.60193e+02 Constr. rmsd 2.95946e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23869999 vol min/aver 0.353! load imb.: force 8.8% pme mesh/force 1.106 Step Time 23870000 47740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53345e+03 2.39374e+04 1.78857e+04 1.68126e+02 3.32127e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61869e+04 -1.98904e+03 -2.60002e+05 6.33356e+02 -1.45325e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49172e+04 -9.04081e+04 8.22358e+05 2.93948e+02 -2.89260e+02 Constr. rmsd 2.89437e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23870999 vol min/aver 0.344! load imb.: force 9.4% pme mesh/force 1.058 Step Time 23871000 47742.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50893e+03 2.42765e+04 1.78427e+04 2.06090e+02 3.42278e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61453e+04 -2.30773e+03 -2.59347e+05 6.19750e+02 -1.44633e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51674e+04 -8.94655e+04 8.22494e+05 2.95288e+02 -5.42587e+02 Constr. rmsd 3.03781e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23871999 vol min/aver 0.354! load imb.: force 10.3% pme mesh/force 1.071 Step Time 23872000 47744.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26702e+03 2.42331e+04 1.78839e+04 1.84035e+02 3.48943e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62308e+04 -1.91680e+03 -2.60069e+05 6.17196e+02 -1.45081e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52133e+04 -8.98672e+04 8.22616e+05 2.95534e+02 2.20129e+02 Constr. rmsd 2.93177e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23872999 vol min/aver 0.340! load imb.: force 11.9% pme mesh/force 1.081 Step Time 23873000 47746.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51337e+03 2.41656e+04 1.76404e+04 1.57941e+02 3.46321e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63975e+04 -2.11627e+03 -2.59341e+05 6.59322e+02 -1.44460e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52626e+04 -8.91971e+04 8.22610e+05 2.95797e+02 3.82546e+02 Constr. rmsd 2.98736e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23873999 vol min/aver 0.364! load imb.: force 10.1% pme mesh/force 1.071 Step Time 23874000 47748.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47544e+03 2.41030e+04 1.77156e+04 1.56159e+02 3.38289e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63989e+04 -2.22969e+03 -2.59177e+05 5.96089e+02 -1.44578e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56867e+04 -8.88917e+04 8.22624e+05 2.98067e+02 -1.81947e+02 Constr. rmsd 3.11486e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23874999 vol min/aver 0.365! load imb.: force 12.1% pme mesh/force 1.075 Step Time 23875000 47750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53534e+03 2.42350e+04 1.78059e+04 1.78469e+02 3.50603e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62415e+04 -2.34683e+03 -2.58404e+05 6.21306e+02 -1.43628e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53686e+04 -8.82592e+04 8.22653e+05 2.96364e+02 -5.47485e-02 Constr. rmsd 2.89824e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23875999 vol min/aver 0.362! load imb.: force 10.6% pme mesh/force 1.088 Step Time 23876000 47752.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51645e+03 2.40165e+04 1.78523e+04 1.96993e+02 3.45357e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60746e+04 -2.34818e+03 -2.58860e+05 6.60358e+02 -1.44437e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55344e+04 -8.89025e+04 8.22606e+05 2.97252e+02 -3.09841e+02 Constr. rmsd 3.10417e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23876999 vol min/aver 0.365! load imb.: force 7.9% pme mesh/force 1.077 Step Time 23877000 47754.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.74671e+03 2.41936e+04 1.76922e+04 1.77825e+02 3.36465e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61600e+04 -2.23985e+03 -2.59059e+05 6.08631e+02 -1.44355e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57090e+04 -8.86463e+04 8.22624e+05 2.98187e+02 -1.07899e+02 Constr. rmsd 3.13749e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23877999 vol min/aver 0.354! load imb.: force 13.9% pme mesh/force 1.031 Step Time 23878000 47756.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52598e+03 2.49899e+04 1.79049e+04 1.67895e+02 3.44267e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60370e+04 -1.93840e+03 -2.58773e+05 6.13722e+02 -1.43030e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58862e+04 -8.71435e+04 8.22709e+05 2.99135e+02 2.72190e+02 Constr. rmsd 3.07171e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23878999 vol min/aver 0.333! load imb.: force 11.5% pme mesh/force 1.049 Step Time 23879000 47758.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.77938e+03 2.41649e+04 1.79049e+04 1.90226e+02 3.44390e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61373e+04 -2.63651e+03 -2.57912e+05 6.24619e+02 -1.43303e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62751e+04 -8.70283e+04 8.22664e+05 3.01217e+02 -6.78637e+02 Constr. rmsd 2.98244e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23879999 vol min/aver 0.327! load imb.: force 11.0% pme mesh/force 1.066 Step Time 23880000 47760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32207e+03 2.44616e+04 1.78257e+04 1.71310e+02 3.40764e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63589e+04 -2.73922e+03 -2.58091e+05 6.31975e+02 -1.43651e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.65225e+04 -8.71284e+04 8.22583e+05 3.02541e+02 -4.79545e+02 Constr. rmsd 3.04592e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23880999 vol min/aver 0.337! load imb.: force 10.6% pme mesh/force 1.066 Step Time 23881000 47762.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38303e+03 2.46353e+04 1.81700e+04 1.67647e+02 3.49533e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59562e+04 -2.20335e+03 -2.58208e+05 6.67597e+02 -1.42936e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60568e+04 -8.68795e+04 8.22651e+05 3.00048e+02 -2.21010e+02 Constr. rmsd 3.17174e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23881999 vol min/aver 0.333! load imb.: force 12.8% pme mesh/force 1.106 Step Time 23882000 47764.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62152e+03 2.43434e+04 1.80754e+04 1.66815e+02 3.36826e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60094e+04 -2.51445e+03 -2.57891e+05 6.35553e+02 -1.43185e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.67711e+04 -8.64140e+04 8.22674e+05 3.03871e+02 -1.20080e+02 Constr. rmsd 3.15813e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23882999 vol min/aver 0.331! load imb.: force 6.8% pme mesh/force 1.119 Step Time 23883000 47766.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48814e+03 2.44428e+04 1.79877e+04 2.08657e+02 3.55623e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61676e+04 -1.98825e+03 -2.58485e+05 6.53664e+02 -1.42968e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58184e+04 -8.71500e+04 8.22958e+05 2.98772e+02 -7.83970e+01 Constr. rmsd 3.03052e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23883999 vol min/aver 0.317! load imb.: force 9.1% pme mesh/force 1.129 Step Time 23884000 47768.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55420e+03 2.43584e+04 1.78724e+04 1.73271e+02 3.44981e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62522e+04 -2.80248e+03 -2.57730e+05 6.47429e+02 -1.43225e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56078e+04 -8.76174e+04 8.22904e+05 2.97645e+02 -1.98448e+01 Constr. rmsd 3.08200e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 23884999 vol min/aver 0.315! load imb.: force 13.8% pme mesh/force 1.087 Step Time 23885000 47770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58308e+03 2.46876e+04 1.78401e+04 2.15198e+02 3.29450e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61995e+04 -2.63785e+03 -2.57858e+05 5.78632e+02 -1.43098e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59803e+04 -8.71172e+04 8.22999e+05 2.99639e+02 3.44291e+02 Constr. rmsd 3.24862e-06 DD step 23885999 vol min/aver 0.336 load imb.: force 10.8% pme mesh/force 1.108 Step Time 23886000 47772.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50690e+03 2.44315e+04 1.78398e+04 2.25680e+02 3.45649e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61796e+04 -2.19903e+03 -2.59125e+05 6.07867e+02 -1.44076e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51727e+04 -8.89037e+04 8.23035e+05 2.95316e+02 2.41019e+02 Constr. rmsd 3.02773e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 23886999 vol min/aver 0.323! load imb.: force 12.1% pme mesh/force 1.092 Step Time 23887000 47774.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46698e+03 2.46083e+04 1.79113e+04 1.46616e+02 3.42920e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60138e+04 -1.93096e+03 -2.59219e+05 6.32274e+02 -1.43942e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49258e+04 -8.90158e+04 8.23098e+05 2.93994e+02 -1.21414e+02 Constr. rmsd 2.95054e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23887999 vol min/aver 0.311! load imb.: force 9.8% pme mesh/force 1.136 Step Time 23888000 47776.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52164e+03 2.44181e+04 1.79118e+04 1.83401e+02 3.43866e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62174e+04 -1.17915e+03 -2.60377e+05 6.45757e+02 -1.44219e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56596e+04 -8.85593e+04 8.23251e+05 2.97922e+02 2.85234e+02 Constr. rmsd 2.95873e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23888999 vol min/aver 0.340! load imb.: force 13.0% pme mesh/force 1.103 Step Time 23889000 47778.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35583e+03 2.43595e+04 1.79692e+04 1.78909e+02 3.56676e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63586e+04 -2.21747e+03 -2.59043e+05 6.88584e+02 -1.43783e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51607e+04 -8.86228e+04 8.23211e+05 2.95252e+02 9.82547e+01 Constr. rmsd 3.01200e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23889999 vol min/aver 0.327! load imb.: force 9.3% pme mesh/force 1.087 Step Time 23890000 47780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53941e+03 2.47753e+04 1.79647e+04 1.72662e+02 3.38927e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61408e+04 -1.92225e+03 -2.58585e+05 6.53285e+02 -1.42872e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55064e+04 -8.73655e+04 8.23164e+05 2.97102e+02 2.52189e+01 Constr. rmsd 3.09490e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23890999 vol min/aver 0.343! load imb.: force 12.9% pme mesh/force 1.099 Step Time 23891000 47782.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43959e+03 2.42226e+04 1.78404e+04 1.72460e+02 3.36664e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63135e+04 -1.32145e+03 -2.59304e+05 6.36191e+02 -1.43634e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47755e+04 -8.88589e+04 8.23061e+05 2.93190e+02 4.57965e+02 Constr. rmsd 2.96314e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 23891999 vol min/aver 0.338! load imb.: force 19.2% pme mesh/force 1.041 Step Time 23892000 47784.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62529e+03 2.43271e+04 1.77990e+04 1.84694e+02 3.39361e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59592e+04 -2.06233e+03 -2.58499e+05 6.45172e+02 -1.43627e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52760e+04 -8.83513e+04 8.23085e+05 2.95869e+02 -1.81342e+02 Constr. rmsd 2.95948e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 23892999 vol min/aver 0.347! load imb.: force 8.4% pme mesh/force 1.158 Step Time 23893000 47786.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33886e+03 2.46156e+04 1.78351e+04 1.65818e+02 3.42013e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61674e+04 -1.58193e+03 -2.58999e+05 6.17552e+02 -1.43421e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50067e+04 -8.84139e+04 8.23321e+05 2.94427e+02 4.65855e+02 Constr. rmsd 3.03823e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23893999 vol min/aver 0.335! load imb.: force 15.4% pme mesh/force 1.112 Step Time 23894000 47788.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55478e+03 2.43238e+04 1.79519e+04 1.76101e+02 3.33895e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60661e+04 -1.98586e+03 -2.59960e+05 6.11846e+02 -1.44922e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49598e+04 -8.99627e+04 8.23408e+05 2.94176e+02 -3.86112e+02 Constr. rmsd 2.93927e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23894999 vol min/aver 0.337! load imb.: force 12.3% pme mesh/force 1.102 Step Time 23895000 47790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37891e+03 2.39423e+04 1.77308e+04 2.10672e+02 3.30872e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61782e+04 -2.01000e+03 -2.60384e+05 6.61923e+02 -1.45982e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47155e+04 -9.12668e+04 8.23300e+05 2.92869e+02 -2.83851e+02 Constr. rmsd 3.14516e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23895999 vol min/aver 0.346! load imb.: force 11.8% pme mesh/force 1.123 Step Time 23896000 47792.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43889e+03 2.44974e+04 1.77536e+04 1.61575e+02 3.35808e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61902e+04 -2.48586e+03 -2.59054e+05 6.22588e+02 -1.44517e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48642e+04 -8.96531e+04 8.23344e+05 2.93665e+02 -1.58343e+02 Constr. rmsd 2.91323e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23896999 vol min/aver 0.367! load imb.: force 8.9% pme mesh/force 1.122 Step Time 23897000 47794.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43731e+03 2.43460e+04 1.78112e+04 1.85771e+02 3.33097e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62619e+04 -1.43813e+03 -2.59924e+05 6.37066e+02 -1.44352e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58478e+04 -8.85044e+04 8.23471e+05 2.98930e+02 2.07403e+02 Constr. rmsd 3.01114e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23897999 vol min/aver 0.358! load imb.: force 9.6% pme mesh/force 1.137 Step Time 23898000 47796.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62150e+03 2.43376e+04 1.76142e+04 1.84205e+02 3.37821e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64416e+04 -2.34842e+03 -2.58954e+05 5.92041e+02 -1.44133e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56914e+04 -8.84418e+04 8.23455e+05 2.98093e+02 -2.59307e+02 Constr. rmsd 2.99353e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23898999 vol min/aver 0.350! load imb.: force 12.6% pme mesh/force 1.053 Step Time 23899000 47798.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53482e+03 2.46341e+04 1.78824e+04 1.85374e+02 3.47368e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64000e+04 -1.78720e+03 -2.59312e+05 6.27386e+02 -1.43362e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52784e+04 -8.80833e+04 8.23532e+05 2.95882e+02 3.93732e+02 Constr. rmsd 2.97539e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 23899999 vol min/aver 0.360! load imb.: force 11.4% pme mesh/force 1.106 Step Time 23900000 47800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48330e+03 2.42875e+04 1.77960e+04 2.10695e+02 3.37880e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63486e+04 -2.02963e+03 -2.59309e+05 6.08250e+02 -1.44225e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51127e+04 -8.91124e+04 8.23460e+05 2.94995e+02 -2.86682e+02 Constr. rmsd 3.12665e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23900999 vol min/aver 0.364! load imb.: force 13.9% pme mesh/force 1.117 Step Time 23901000 47802.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44951e+03 2.41751e+04 1.80440e+04 1.67381e+02 3.37073e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61565e+04 -2.02244e+03 -2.59266e+05 6.38908e+02 -1.44287e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45625e+04 -8.97240e+04 8.23726e+05 2.92050e+02 -2.69209e+02 Constr. rmsd 2.93502e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23901999 vol min/aver 0.342! load imb.: force 9.8% pme mesh/force 1.106 Step Time 23902000 47804.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31942e+03 2.43877e+04 1.79381e+04 1.90946e+02 3.34601e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61997e+04 -2.27292e+03 -2.59388e+05 6.20625e+02 -1.44659e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61085e+04 -8.85502e+04 8.23842e+05 3.00325e+02 -9.51370e+01 Constr. rmsd 3.08016e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23902999 vol min/aver 0.381! load imb.: force 9.2% pme mesh/force 1.096 Step Time 23903000 47806.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44674e+03 2.42494e+04 1.78614e+04 1.99887e+02 3.43904e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62983e+04 -1.90775e+03 -2.59967e+05 6.49090e+02 -1.44731e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52606e+04 -8.94707e+04 8.23740e+05 2.95786e+02 2.40811e+02 Constr. rmsd 2.96005e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23903999 vol min/aver 0.364! load imb.: force 10.4% pme mesh/force 1.084 Step Time 23904000 47808.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54639e+03 2.43949e+04 1.77431e+04 1.98273e+02 3.48365e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61915e+04 -2.02132e+03 -2.58989e+05 6.25378e+02 -1.43827e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56265e+04 -8.82005e+04 8.23902e+05 2.97745e+02 -2.53732e+01 Constr. rmsd 2.97772e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23904999 vol min/aver 0.358! load imb.: force 8.8% pme mesh/force 1.111 Step Time 23905000 47810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49750e+03 2.44051e+04 1.75457e+04 1.96324e+02 3.30816e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60174e+04 -2.11368e+03 -2.60139e+05 6.34327e+02 -1.45648e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49340e+04 -9.07137e+04 8.24047e+05 2.94038e+02 3.14854e+02 Constr. rmsd 2.93910e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23905999 vol min/aver 0.355! load imb.: force 9.3% pme mesh/force 1.067 Step Time 23906000 47812.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48547e+03 2.42854e+04 1.78787e+04 1.69602e+02 3.46090e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61931e+04 -2.11392e+03 -2.59870e+05 6.28742e+02 -1.44882e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50787e+04 -8.98037e+04 8.23964e+05 2.94813e+02 1.09497e+02 Constr. rmsd 2.97752e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23906999 vol min/aver 0.359! load imb.: force 10.4% pme mesh/force 1.081 Step Time 23907000 47814.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36847e+03 2.47659e+04 1.79096e+04 1.54580e+02 3.41615e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60337e+04 -2.32561e+03 -2.58518e+05 6.15481e+02 -1.43580e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49469e+04 -8.86328e+04 8.24150e+05 2.94108e+02 2.58146e+02 Constr. rmsd 3.04641e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23907999 vol min/aver 0.328! load imb.: force 11.7% pme mesh/force 1.107 Step Time 23908000 47816.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63084e+03 2.48054e+04 1.77949e+04 2.13264e+02 3.47085e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61660e+04 -2.04557e+03 -2.58245e+05 6.50364e+02 -1.42559e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49271e+04 -8.76320e+04 8.23981e+05 2.94002e+02 8.69579e+01 Constr. rmsd 3.00086e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23908999 vol min/aver 0.329! load imb.: force 7.9% pme mesh/force 1.111 Step Time 23909000 47818.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51242e+03 2.44708e+04 1.78804e+04 2.05282e+02 3.48373e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62644e+04 -1.72000e+03 -2.59214e+05 6.35803e+02 -1.43481e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53328e+04 -8.81480e+04 8.24040e+05 2.96173e+02 2.31462e+02 Constr. rmsd 3.02603e-06 DD step 23909999 vol min/aver 0.344 load imb.: force 10.0% pme mesh/force 1.122 Step Time 23910000 47820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50027e+03 2.41084e+04 1.75954e+04 1.73840e+02 3.42044e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63416e+04 -1.77262e+03 -2.59895e+05 6.51168e+02 -1.44877e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48003e+04 -9.00763e+04 8.24001e+05 2.93323e+02 2.90882e+02 Constr. rmsd 2.92937e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23910999 vol min/aver 0.331! load imb.: force 11.2% pme mesh/force 1.140 Step Time 23911000 47822.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42856e+03 2.40094e+04 1.78150e+04 1.77519e+02 3.40745e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63326e+04 -2.06430e+03 -2.59765e+05 6.13997e+02 -1.45045e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52697e+04 -8.97749e+04 8.24043e+05 2.95835e+02 2.77725e+02 Constr. rmsd 3.02578e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23911999 vol min/aver 0.334! load imb.: force 10.1% pme mesh/force 1.094 Step Time 23912000 47824.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44646e+03 2.40921e+04 1.78016e+04 2.04412e+02 3.49092e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62446e+04 -2.38531e+03 -2.59293e+05 6.26889e+02 -1.44771e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48660e+04 -8.99052e+04 8.24179e+05 2.93674e+02 4.35387e+02 Constr. rmsd 3.00883e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23912999 vol min/aver 0.332! load imb.: force 8.7% pme mesh/force 1.146 Step Time 23913000 47826.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35825e+03 2.42143e+04 1.76954e+04 1.93179e+02 3.44491e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63424e+04 -2.65599e+03 -2.58940e+05 6.47671e+02 -1.44700e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43703e+04 -9.03296e+04 8.24246e+05 2.91021e+02 -1.85590e+02 Constr. rmsd 3.06113e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23913999 vol min/aver 0.311! load imb.: force 9.3% pme mesh/force 1.099 Step Time 23914000 47828.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59786e+03 2.42021e+04 1.78181e+04 2.01859e+02 3.42398e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62735e+04 -2.16657e+03 -2.59532e+05 6.35114e+02 -1.44546e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49072e+04 -8.96387e+04 8.24389e+05 2.93895e+02 1.79110e+02 Constr. rmsd 3.00129e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23914999 vol min/aver 0.308! load imb.: force 12.1% pme mesh/force 1.118 Step Time 23915000 47830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58481e+03 2.41739e+04 1.77872e+04 1.75525e+02 3.33426e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63358e+04 -2.23701e+03 -2.59254e+05 6.11584e+02 -1.44488e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49926e+04 -8.94957e+04 8.24390e+05 2.94352e+02 -5.57080e+02 Constr. rmsd 2.97304e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23915999 vol min/aver 0.333! load imb.: force 12.2% pme mesh/force 1.088 Step Time 23916000 47832.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46206e+03 2.45202e+04 1.77064e+04 2.25328e+02 3.37816e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60403e+04 -1.98813e+03 -2.58963e+05 5.93344e+02 -1.44025e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53966e+04 -8.86282e+04 8.24206e+05 2.96514e+02 -1.19101e+02 Constr. rmsd 3.20413e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23916999 vol min/aver 0.331! load imb.: force 11.4% pme mesh/force 1.089 Step Time 23917000 47834.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59648e+03 2.40774e+04 1.78948e+04 1.92264e+02 3.49600e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59783e+04 -1.88518e+03 -2.59702e+05 6.40380e+02 -1.44711e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52999e+04 -8.94112e+04 8.24273e+05 2.95997e+02 -1.34361e+02 Constr. rmsd 2.95539e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 23917999 vol min/aver 0.320! load imb.: force 11.5% pme mesh/force 1.118 Step Time 23918000 47836.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31793e+03 2.46033e+04 1.79955e+04 1.71084e+02 3.37651e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58819e+04 -1.60517e+03 -2.59760e+05 5.97888e+02 -1.44421e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49383e+04 -8.94830e+04 8.24393e+05 2.94062e+02 3.01284e+02 Constr. rmsd 2.95008e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 23918999 vol min/aver 0.327! load imb.: force 12.6% pme mesh/force 1.108 Step Time 23919000 47838.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44118e+03 2.44981e+04 1.78854e+04 1.92824e+02 3.55303e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63505e+04 -2.59183e+03 -2.58746e+05 6.18634e+02 -1.43798e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51091e+04 -8.86889e+04 8.24453e+05 2.94976e+02 -2.72114e+02 Constr. rmsd 2.92138e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23919999 vol min/aver 0.335! load imb.: force 13.2% pme mesh/force 1.040 Step Time 23920000 47840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45900e+03 2.44136e+04 1.79129e+04 2.26186e+02 3.49260e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61788e+04 -2.05715e+03 -2.59557e+05 6.31267e+02 -1.44300e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57434e+04 -8.85567e+04 8.24468e+05 2.98371e+02 8.12709e+01 Constr. rmsd 2.93650e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 23920999 vol min/aver 0.318! load imb.: force 9.6% pme mesh/force 1.048 Step Time 23921000 47842.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50022e+03 2.42966e+04 1.79500e+04 1.92663e+02 3.43837e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62254e+04 -2.62563e+03 -2.58130e+05 6.53412e+02 -1.43499e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56068e+04 -8.78922e+04 8.24492e+05 2.97640e+02 5.36600e+01 Constr. rmsd 3.02724e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23921999 vol min/aver 0.339! load imb.: force 12.3% pme mesh/force 1.080 Step Time 23922000 47844.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59698e+03 2.41429e+04 1.79637e+04 2.27532e+02 3.43548e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61400e+04 -2.49885e+03 -2.58554e+05 6.15549e+02 -1.43930e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55308e+04 -8.83996e+04 8.24615e+05 2.97233e+02 4.12053e+02 Constr. rmsd 2.97765e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23922999 vol min/aver 0.325! load imb.: force 10.8% pme mesh/force 1.085 Step Time 23923000 47846.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42115e+03 2.42157e+04 1.78898e+04 1.73081e+02 3.35482e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62409e+04 -2.46815e+03 -2.59301e+05 6.07822e+02 -1.44866e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56474e+04 -8.92182e+04 8.24685e+05 2.97857e+02 -1.93688e+02 Constr. rmsd 3.12616e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23923999 vol min/aver 0.337! load imb.: force 8.0% pme mesh/force 1.121 Step Time 23924000 47848.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34967e+03 2.42866e+04 1.76162e+04 1.90203e+02 3.32475e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60207e+04 -2.52910e+03 -2.59157e+05 6.34288e+02 -1.45264e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48428e+04 -9.04209e+04 8.24720e+05 2.93550e+02 -1.53739e+02 Constr. rmsd 2.97587e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23924999 vol min/aver 0.324! load imb.: force 8.6% pme mesh/force 1.117 Step Time 23925000 47850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55549e+03 2.43710e+04 1.78866e+04 2.18074e+02 3.43702e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59481e+04 -2.42206e+03 -2.58898e+05 6.25120e+02 -1.44279e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55840e+04 -8.86948e+04 8.24646e+05 2.97518e+02 6.11463e+00 Constr. rmsd 3.01267e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23925999 vol min/aver 0.335! load imb.: force 12.4% pme mesh/force 1.046 Step Time 23926000 47852.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43203e+03 2.43688e+04 1.77757e+04 1.85396e+02 3.45314e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61381e+04 -2.01901e+03 -2.58990e+05 6.24165e+02 -1.44031e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51256e+04 -8.89057e+04 8.24711e+05 2.95064e+02 2.87013e+02 Constr. rmsd 2.96228e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23926999 vol min/aver 0.351! load imb.: force 10.3% pme mesh/force 1.054 Step Time 23927000 47854.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56265e+03 2.41423e+04 1.78430e+04 2.04903e+02 3.44256e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60973e+04 -2.42554e+03 -2.58856e+05 5.94016e+02 -1.44395e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56823e+04 -8.87129e+04 8.24871e+05 2.98044e+02 1.49063e+02 Constr. rmsd 3.03815e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23927999 vol min/aver 0.338! load imb.: force 11.0% pme mesh/force 1.094 Step Time 23928000 47856.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56802e+03 2.42891e+04 1.78790e+04 1.90127e+02 3.34387e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60536e+04 -2.02687e+03 -2.59020e+05 6.17902e+02 -1.44106e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48077e+04 -8.92980e+04 8.24750e+05 2.93362e+02 -4.94603e+02 Constr. rmsd 2.97064e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23928999 vol min/aver 0.338! load imb.: force 10.6% pme mesh/force 1.111 Step Time 23929000 47858.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62049e+03 2.40104e+04 1.79092e+04 1.84915e+02 3.39516e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61150e+04 -2.74400e+03 -2.58744e+05 7.08141e+02 -1.44544e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53580e+04 -8.91865e+04 8.24773e+05 2.96308e+02 -1.81082e+02 Constr. rmsd 2.89076e-06 DD step 23929999 vol min/aver 0.322 load imb.: force 8.9% pme mesh/force 1.101 Step Time 23930000 47860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47099e+03 2.43354e+04 1.78040e+04 1.85278e+02 3.38128e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61944e+04 -2.27106e+03 -2.59480e+05 6.08042e+02 -1.44772e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46193e+04 -9.01528e+04 8.24857e+05 2.92354e+02 -3.06599e+02 Constr. rmsd 2.98083e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23930999 vol min/aver 0.338! load imb.: force 9.0% pme mesh/force 1.086 Step Time 23931000 47862.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45023e+03 2.46405e+04 1.78382e+04 1.76101e+02 3.39939e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62571e+04 -1.52206e+03 -2.59715e+05 6.09883e+02 -1.43866e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53595e+04 -8.85062e+04 8.24772e+05 2.96316e+02 4.08981e+02 Constr. rmsd 3.03273e-06 DD step 23931999 vol min/aver 0.340 load imb.: force 10.4% pme mesh/force 1.090 Step Time 23932000 47864.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33197e+03 2.44781e+04 1.76978e+04 1.76915e+02 3.40208e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64189e+04 -2.69639e+03 -2.58071e+05 6.33065e+02 -1.43628e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49488e+04 -8.86795e+04 8.24695e+05 2.94117e+02 -1.68636e+01 Constr. rmsd 3.14589e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23932999 vol min/aver 0.338! load imb.: force 10.6% pme mesh/force 1.094 Step Time 23933000 47866.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58918e+03 2.43630e+04 1.77999e+04 1.98843e+02 3.46251e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63037e+04 -1.97867e+03 -2.59187e+05 6.76346e+02 -1.43772e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54760e+04 -8.82960e+04 8.24866e+05 2.96939e+02 1.51814e+02 Constr. rmsd 2.97343e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23933999 vol min/aver 0.357! load imb.: force 9.9% pme mesh/force 1.085 Step Time 23934000 47868.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35404e+03 2.44385e+04 1.76137e+04 1.91124e+02 3.32090e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62758e+04 -2.25858e+03 -2.59260e+05 6.33784e+02 -1.44690e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51923e+04 -8.94980e+04 8.24808e+05 2.95421e+02 2.12638e+02 Constr. rmsd 3.00904e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23934999 vol min/aver 0.341! load imb.: force 11.3% pme mesh/force 1.094 Step Time 23935000 47870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29916e+03 2.42280e+04 1.76865e+04 1.73132e+02 3.43855e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65929e+04 -1.86497e+03 -2.59381e+05 6.63026e+02 -1.44164e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51553e+04 -8.90091e+04 8.24932e+05 2.95223e+02 2.57745e+02 Constr. rmsd 2.93675e-06 DD step 23935999 vol min/aver 0.337 load imb.: force 10.0% pme mesh/force 1.055 Step Time 23936000 47872.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27685e+03 2.44884e+04 1.77409e+04 1.73785e+02 3.49058e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63650e+04 -2.29693e+03 -2.58217e+05 6.32852e+02 -1.43345e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54390e+04 -8.79061e+04 8.24986e+05 2.96741e+02 2.16895e+02 Constr. rmsd 3.07424e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23936999 vol min/aver 0.350! load imb.: force 10.6% pme mesh/force 1.087 Step Time 23937000 47874.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60067e+03 2.45575e+04 1.77750e+04 2.14790e+02 3.30372e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60447e+04 -2.66818e+03 -2.57850e+05 6.86156e+02 -1.43336e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50972e+04 -8.82384e+04 8.24857e+05 2.94912e+02 -3.55793e+02 Constr. rmsd 2.93007e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23937999 vol min/aver 0.337! load imb.: force 10.6% pme mesh/force 1.123 Step Time 23938000 47876.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47946e+03 2.47336e+04 1.75634e+04 1.68304e+02 3.43564e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63354e+04 -2.12021e+03 -2.58906e+05 6.19002e+02 -1.43691e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52331e+04 -8.84579e+04 8.25090e+05 2.95640e+02 2.76775e+01 Constr. rmsd 3.04247e-06 DD step 23938999 vol min/aver 0.317 load imb.: force 9.6% pme mesh/force 1.110 Step Time 23939000 47878.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44646e+03 2.43845e+04 1.77639e+04 2.29752e+02 3.46515e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60787e+04 -2.28608e+03 -2.58583e+05 6.84120e+02 -1.43816e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50112e+04 -8.88051e+04 8.25084e+05 2.94452e+02 5.73977e+00 Constr. rmsd 2.93233e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 23939999 vol min/aver 0.322! load imb.: force 9.9% pme mesh/force 1.104 Step Time 23940000 47880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41321e+03 2.45230e+04 1.78079e+04 1.94709e+02 3.34014e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61884e+04 -2.24881e+03 -2.58823e+05 6.38407e+02 -1.43966e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55745e+04 -8.83919e+04 8.25137e+05 2.97467e+02 -2.09984e+02 Constr. rmsd 2.97272e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23940999 vol min/aver 0.319! load imb.: force 15.5% pme mesh/force 1.069 Step Time 23941000 47882.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59994e+03 2.44612e+04 1.78699e+04 1.91974e+02 3.43582e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61145e+04 -1.96088e+03 -2.58983e+05 6.03728e+02 -1.43667e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55235e+04 -8.81431e+04 8.25019e+05 2.97194e+02 -5.02097e+02 Constr. rmsd 3.18110e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23941999 vol min/aver 0.335! load imb.: force 13.4% pme mesh/force 1.042 Step Time 23942000 47884.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57759e+03 2.42838e+04 1.78873e+04 2.08879e+02 3.46161e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61702e+04 -2.08557e+03 -2.58616e+05 6.21797e+02 -1.43491e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52685e+04 -8.82222e+04 8.25043e+05 2.95829e+02 2.45362e+01 Constr. rmsd 3.03649e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23942999 vol min/aver 0.358! load imb.: force 10.0% pme mesh/force 1.073 Step Time 23943000 47886.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61756e+03 2.46805e+04 1.78091e+04 1.59567e+02 3.48736e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60918e+04 -2.79965e+03 -2.58034e+05 6.85688e+02 -1.43302e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53051e+04 -8.79971e+04 8.25112e+05 2.96025e+02 1.50471e+01 Constr. rmsd 3.03264e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23943999 vol min/aver 0.351! load imb.: force 11.5% pme mesh/force 1.080 Step Time 23944000 47888.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47698e+03 2.46285e+04 1.77534e+04 1.82378e+02 3.40669e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61604e+04 -2.63055e+03 -2.58934e+05 6.52127e+02 -1.44305e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59053e+04 -8.83992e+04 8.25072e+05 2.99237e+02 -1.69398e+02 Constr. rmsd 3.02867e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23944999 vol min/aver 0.338! load imb.: force 11.9% pme mesh/force 1.049 Step Time 23945000 47890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61194e+03 2.40237e+04 1.79143e+04 1.94321e+02 3.46570e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63259e+04 -2.05666e+03 -2.59044e+05 6.39142e+02 -1.43925e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59210e+04 -8.80042e+04 8.25106e+05 2.99321e+02 -2.58017e+02 Constr. rmsd 3.00777e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23945999 vol min/aver 0.303! load imb.: force 14.6% pme mesh/force 1.042 Step Time 23946000 47892.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54216e+03 2.45749e+04 1.79718e+04 1.79034e+02 3.47208e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62130e+04 -1.87941e+03 -2.58540e+05 6.56677e+02 -1.42809e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62852e+04 -8.65242e+04 8.25248e+05 3.01271e+02 4.81994e+02 Constr. rmsd 3.01290e-06 DD step 23946999 vol min/aver 0.309 load imb.: force 13.2% pme mesh/force 1.055 Step Time 23947000 47894.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42656e+03 2.44214e+04 1.79865e+04 2.12688e+02 3.46820e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63483e+04 -2.64199e+03 -2.58034e+05 6.67766e+02 -1.43145e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57055e+04 -8.74396e+04 8.25192e+05 2.98168e+02 6.19467e+01 Constr. rmsd 2.89562e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23947999 vol min/aver 0.321! load imb.: force 12.9% pme mesh/force 1.131 Step Time 23948000 47896.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53062e+03 2.43568e+04 1.79022e+04 2.11386e+02 3.40200e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59603e+04 -1.59027e+03 -2.59165e+05 6.80574e+02 -1.43711e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59708e+04 -8.77403e+04 8.25366e+05 2.99588e+02 1.96347e+02 Constr. rmsd 3.01185e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23948999 vol min/aver 0.355! load imb.: force 9.8% pme mesh/force 1.077 Step Time 23949000 47898.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40067e+03 2.41340e+04 1.77163e+04 1.78958e+02 3.43662e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63417e+04 -3.19820e+03 -2.57848e+05 6.28727e+02 -1.44209e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56940e+04 -8.85153e+04 8.25378e+05 2.98106e+02 -3.71965e+02 Constr. rmsd 3.02201e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23949999 vol min/aver 0.343! load imb.: force 15.0% pme mesh/force 1.061 Step Time 23950000 47900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46546e+03 2.41629e+04 1.77394e+04 2.11944e+02 3.49493e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62678e+04 -2.77194e+03 -2.57795e+05 6.18543e+02 -1.43605e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54945e+04 -8.81110e+04 8.25370e+05 2.97038e+02 -3.76142e+02 Constr. rmsd 3.09089e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23950999 vol min/aver 0.313! load imb.: force 10.8% pme mesh/force 1.068 Step Time 23951000 47902.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54939e+03 2.46964e+04 1.79209e+04 1.81886e+02 3.40296e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62503e+04 -1.84224e+03 -2.58985e+05 6.49779e+02 -1.43176e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52054e+04 -8.79707e+04 8.25432e+05 2.95491e+02 -1.36750e+02 Constr. rmsd 2.88914e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23951999 vol min/aver 0.349! load imb.: force 11.6% pme mesh/force 1.086 Step Time 23952000 47904.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50298e+03 2.46556e+04 1.78414e+04 1.82062e+02 3.30992e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61685e+04 -2.14798e+03 -2.59158e+05 6.28914e+02 -1.44017e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49222e+04 -8.90948e+04 8.25482e+05 2.93975e+02 -2.74828e+02 Constr. rmsd 2.95663e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23952999 vol min/aver 0.332! load imb.: force 12.2% pme mesh/force 1.062 Step Time 23953000 47906.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64708e+03 2.42873e+04 1.79547e+04 1.99263e+02 3.37323e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63942e+04 -2.18040e+03 -2.58772e+05 6.19361e+02 -1.43477e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53477e+04 -8.81296e+04 8.25515e+05 2.96253e+02 -3.01218e+01 Constr. rmsd 3.00863e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23953999 vol min/aver 0.332! load imb.: force 10.6% pme mesh/force 1.116 Step Time 23954000 47908.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35010e+03 2.41707e+04 1.78872e+04 1.67930e+02 3.40874e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65445e+04 -1.60779e+03 -2.60030e+05 6.35885e+02 -1.44473e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60104e+04 -8.84623e+04 8.25599e+05 2.99800e+02 -5.66107e+01 Constr. rmsd 3.02486e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23954999 vol min/aver 0.332! load imb.: force 12.4% pme mesh/force 1.050 Step Time 23955000 47910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41953e+03 2.42592e+04 1.77476e+04 1.84657e+02 3.45205e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65341e+04 -1.97256e+03 -2.59015e+05 6.84939e+02 -1.43705e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58066e+04 -8.78988e+04 8.25557e+05 2.98709e+02 -4.04824e+01 Constr. rmsd 3.17573e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23955999 vol min/aver 0.347! load imb.: force 10.3% pme mesh/force 1.067 Step Time 23956000 47912.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59810e+03 2.46294e+04 1.76600e+04 1.96311e+02 3.36930e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67261e+04 -2.28061e+03 -2.59438e+05 6.36213e+02 -1.43903e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44938e+04 -8.94096e+04 8.25767e+05 2.91682e+02 -3.00070e+02 Constr. rmsd 2.91014e-06 DD step 23956999 vol min/aver 0.368 load imb.: force 10.6% pme mesh/force 1.084 Step Time 23957000 47914.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69972e+03 2.43265e+04 1.79684e+04 1.99718e+02 3.39132e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65934e+04 -1.77831e+03 -2.59254e+05 6.35882e+02 -1.43218e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61486e+04 -8.70692e+04 8.25837e+05 3.00540e+02 -3.40497e+01 Constr. rmsd 2.96914e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23957999 vol min/aver 0.342! load imb.: force 10.8% pme mesh/force 1.049 Step Time 23958000 47916.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59336e+03 2.48798e+04 1.77137e+04 1.77357e+02 3.46998e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66301e+04 -1.74732e+03 -2.59025e+05 6.41903e+02 -1.42666e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60506e+04 -8.66155e+04 8.25747e+05 3.00015e+02 -5.27426e+00 Constr. rmsd 3.09394e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23958999 vol min/aver 0.320! load imb.: force 8.1% pme mesh/force 1.071 Step Time 23959000 47918.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55973e+03 2.48785e+04 1.78688e+04 2.25133e+02 3.37610e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64859e+04 -2.24422e+03 -2.58412e+05 6.34386e+02 -1.42627e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58649e+04 -8.67624e+04 8.25750e+05 2.99021e+02 -1.87858e+02 Constr. rmsd 3.01466e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23959999 vol min/aver 0.314! load imb.: force 13.3% pme mesh/force 1.079 Step Time 23960000 47920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68074e+03 2.43471e+04 1.78632e+04 1.84726e+02 3.46749e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67035e+04 -2.16394e+03 -2.59428e+05 6.30491e+02 -1.43715e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59951e+04 -8.77195e+04 8.25802e+05 2.99718e+02 -4.75911e+02 Constr. rmsd 2.98692e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23960999 vol min/aver 0.274! load imb.: force 10.4% pme mesh/force 1.074 Step Time 23961000 47922.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54851e+03 2.43194e+04 1.79237e+04 1.66410e+02 3.42087e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66221e+04 -2.27926e+03 -2.58760e+05 6.08959e+02 -1.43429e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53151e+04 -8.81143e+04 8.25909e+05 2.96078e+02 1.23311e+01 Constr. rmsd 2.99886e-06 DD step 23961999 vol min/aver 0.278 load imb.: force 11.2% pme mesh/force 1.092 Step Time 23962000 47924.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36025e+03 2.47337e+04 1.79316e+04 1.90576e+02 3.37114e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62959e+04 -2.14841e+03 -2.58616e+05 6.26559e+02 -1.43255e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60187e+04 -8.72358e+04 8.25854e+05 2.99844e+02 3.08773e+02 Constr. rmsd 3.13547e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23962999 vol min/aver 0.281! load imb.: force 12.3% pme mesh/force 1.072 Step Time 23963000 47926.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60770e+03 2.44483e+04 1.77548e+04 1.96506e+02 3.39049e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63926e+04 -1.87650e+03 -2.59047e+05 6.01432e+02 -1.43532e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56498e+04 -8.78818e+04 8.25808e+05 2.97870e+02 -3.33404e+02 Constr. rmsd 2.90570e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23963999 vol min/aver 0.333! load imb.: force 9.0% pme mesh/force 1.092 Step Time 23964000 47928.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47802e+03 2.42941e+04 1.77145e+04 2.06317e+02 3.47474e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64689e+04 -2.17508e+03 -2.58452e+05 6.24152e+02 -1.43366e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53002e+04 -8.80662e+04 8.25869e+05 2.95998e+02 2.84923e+02 Constr. rmsd 3.17899e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23964999 vol min/aver 0.348! load imb.: force 9.6% pme mesh/force 1.124 Step Time 23965000 47930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54953e+03 2.45359e+04 1.78484e+04 1.40480e+02 3.42355e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65239e+04 -2.61998e+03 -2.58465e+05 5.89575e+02 -1.43474e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57916e+04 -8.76820e+04 8.25885e+05 2.98629e+02 -1.81190e+02 Constr. rmsd 3.02254e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23965999 vol min/aver 0.339! load imb.: force 9.4% pme mesh/force 1.073 Step Time 23966000 47932.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39081e+03 2.46361e+04 1.78535e+04 1.84029e+02 3.43867e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64977e+04 -2.12496e+03 -2.58341e+05 6.44893e+02 -1.42820e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63333e+04 -8.64869e+04 8.25935e+05 3.01528e+02 1.80183e+02 Constr. rmsd 3.17135e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23966999 vol min/aver 0.323! load imb.: force 12.2% pme mesh/force 1.097 Step Time 23967000 47934.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61064e+03 2.38802e+04 1.78098e+04 1.68735e+02 3.43777e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63346e+04 -2.04902e+03 -2.58663e+05 6.55231e+02 -1.43815e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63302e+04 -8.74849e+04 8.25974e+05 3.01511e+02 1.35548e+02 Constr. rmsd 2.96803e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23967999 vol min/aver 0.344! load imb.: force 9.4% pme mesh/force 1.141 Step Time 23968000 47936.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48770e+03 2.45151e+04 1.78517e+04 1.89858e+02 3.42833e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62838e+04 -1.69374e+03 -2.59010e+05 6.44800e+02 -1.43302e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56404e+04 -8.76616e+04 8.25964e+05 2.97819e+02 -1.86708e+02 Constr. rmsd 3.01091e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23968999 vol min/aver 0.321! load imb.: force 9.8% pme mesh/force 1.104 Step Time 23969000 47938.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45057e+03 2.43965e+04 1.78468e+04 1.95218e+02 3.50558e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63060e+04 -1.90542e+03 -2.58900e+05 5.81770e+02 -1.43523e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48949e+04 -8.86279e+04 8.26017e+05 2.93829e+02 3.37194e+02 Constr. rmsd 3.04170e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23969999 vol min/aver 0.328! load imb.: force 7.5% pme mesh/force 1.114 Step Time 23970000 47940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48937e+03 2.41395e+04 1.78258e+04 1.80404e+02 3.44097e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64631e+04 -2.13957e+03 -2.58729e+05 5.92714e+02 -1.43737e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52263e+04 -8.85107e+04 8.26016e+05 2.95603e+02 -3.52256e+02 Constr. rmsd 3.11421e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23970999 vol min/aver 0.336! load imb.: force 11.2% pme mesh/force 1.070 Step Time 23971000 47942.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47500e+03 2.41727e+04 1.77354e+04 1.93229e+02 3.45921e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64449e+04 -1.64693e+03 -2.59578e+05 6.39901e+02 -1.44105e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53100e+04 -8.87952e+04 8.25973e+05 2.96051e+02 -4.44433e+00 Constr. rmsd 3.08430e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23971999 vol min/aver 0.358! load imb.: force 7.7% pme mesh/force 1.083 Step Time 23972000 47944.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60800e+03 2.46591e+04 1.75718e+04 1.78725e+02 3.50168e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65292e+04 -1.79427e+03 -2.59849e+05 6.02376e+02 -1.43993e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52596e+04 -8.87331e+04 8.26059e+05 2.95781e+02 2.29081e+02 Constr. rmsd 3.08764e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23972999 vol min/aver 0.308! load imb.: force 12.2% pme mesh/force 1.095 Step Time 23973000 47946.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37353e+03 2.38831e+04 1.77999e+04 1.87586e+02 3.42615e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64702e+04 -2.43241e+03 -2.59217e+05 6.39104e+02 -1.44870e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51399e+04 -8.97297e+04 8.26149e+05 2.95141e+02 -5.80428e+02 Constr. rmsd 2.95774e-06 DD step 23973999 vol min/aver 0.315 load imb.: force 6.9% pme mesh/force 1.110 Step Time 23974000 47948.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57165e+03 2.45595e+04 1.78497e+04 2.00865e+02 3.35054e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64845e+04 -2.87889e+03 -2.58549e+05 6.13259e+02 -1.43798e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44598e+04 -8.93379e+04 8.26099e+05 2.91500e+02 -4.20351e+02 Constr. rmsd 2.98555e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23974999 vol min/aver 0.319! load imb.: force 11.6% pme mesh/force 1.112 Step Time 23975000 47950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32154e+03 2.44630e+04 1.76329e+04 1.68086e+02 3.54768e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64528e+04 -1.44116e+03 -2.59673e+05 6.71537e+02 -1.43857e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49085e+04 -8.89482e+04 8.26145e+05 2.93902e+02 2.98312e+02 Constr. rmsd 3.02050e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23975999 vol min/aver 0.363! load imb.: force 10.8% pme mesh/force 1.082 Step Time 23976000 47952.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49201e+03 2.44530e+04 1.77829e+04 1.98732e+02 3.40091e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63548e+04 -2.50106e+03 -2.58495e+05 6.22507e+02 -1.43692e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59680e+04 -8.77236e+04 8.26342e+05 2.99573e+02 -1.19672e+02 Constr. rmsd 2.99576e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23976999 vol min/aver 0.361! load imb.: force 10.3% pme mesh/force 1.066 Step Time 23977000 47954.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44233e+03 2.46745e+04 1.79415e+04 1.89593e+02 3.32922e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61907e+04 -2.16781e+03 -2.58654e+05 6.41138e+02 -1.43413e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57471e+04 -8.76658e+04 8.26479e+05 2.98391e+02 -5.23555e+01 Constr. rmsd 2.99291e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23977999 vol min/aver 0.349! load imb.: force 7.2% pme mesh/force 1.097 Step Time 23978000 47956.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49405e+03 2.46391e+04 1.78274e+04 1.77134e+02 3.31896e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59933e+04 -2.95768e+03 -2.57861e+05 5.97624e+02 -1.43771e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49273e+04 -8.88435e+04 8.26573e+05 2.94003e+02 -1.07867e+02 Constr. rmsd 3.07820e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23978999 vol min/aver 0.333! load imb.: force 11.4% pme mesh/force 1.083 Step Time 23979000 47958.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44835e+03 2.48390e+04 1.78638e+04 1.61322e+02 3.40249e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63282e+04 -2.75732e+03 -2.58872e+05 6.63481e+02 -1.43922e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52657e+04 -8.86566e+04 8.26818e+05 2.95814e+02 -2.12216e+02 Constr. rmsd 2.98111e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23979999 vol min/aver 0.319! load imb.: force 10.1% pme mesh/force 1.090 Step Time 23980000 47960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46302e+03 2.42283e+04 1.79091e+04 2.12509e+02 3.48624e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67232e+04 -2.38479e+03 -2.59396e+05 6.32641e+02 -1.44126e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48359e+04 -8.92899e+04 8.26668e+05 2.93513e+02 -4.28504e+02 Constr. rmsd 2.93999e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23980999 vol min/aver 0.332! load imb.: force 10.6% pme mesh/force 1.058 Step Time 23981000 47962.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42510e+03 2.43833e+04 1.78301e+04 1.58937e+02 3.36408e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65404e+04 -2.36980e+03 -2.59218e+05 6.24440e+02 -1.44262e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48207e+04 -8.94412e+04 8.26766e+05 2.93432e+02 1.40455e+01 Constr. rmsd 3.00423e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23981999 vol min/aver 0.322! load imb.: force 10.0% pme mesh/force 1.072 Step Time 23982000 47964.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64947e+03 2.45710e+04 1.76687e+04 1.59421e+02 3.34556e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65036e+04 -1.85975e+03 -2.59902e+05 6.55399e+02 -1.44208e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50997e+04 -8.91084e+04 8.26811e+05 2.94925e+02 -4.03736e+01 Constr. rmsd 2.97688e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23982999 vol min/aver 0.351! load imb.: force 9.9% pme mesh/force 1.075 Step Time 23983000 47966.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41278e+03 2.43300e+04 1.78663e+04 1.60366e+02 3.43068e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64940e+04 -1.66761e+03 -2.59946e+05 6.70621e+02 -1.44249e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48918e+04 -8.93571e+04 8.26893e+05 2.93812e+02 2.27938e+02 Constr. rmsd 2.94092e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23983999 vol min/aver 0.335! load imb.: force 11.2% pme mesh/force 1.104 Step Time 23984000 47968.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43932e+03 2.44052e+04 1.78724e+04 1.42661e+02 3.40893e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65873e+04 -2.30318e+03 -2.59200e+05 6.25650e+02 -1.44022e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51067e+04 -8.89153e+04 8.26780e+05 2.94963e+02 -3.47715e+02 Constr. rmsd 3.02314e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23984999 vol min/aver 0.306! load imb.: force 11.5% pme mesh/force 1.070 Step Time 23985000 47970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33586e+03 2.43051e+04 1.79396e+04 1.63848e+02 3.43592e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64231e+04 -2.54338e+03 -2.59025e+05 6.98601e+02 -1.44267e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58270e+04 -8.84396e+04 8.26930e+05 2.98818e+02 -1.75248e+02 Constr. rmsd 3.10337e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23985999 vol min/aver 0.301! load imb.: force 8.3% pme mesh/force 1.084 Step Time 23986000 47972.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57343e+03 2.42981e+04 1.79622e+04 1.88572e+02 3.53031e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63686e+04 -1.72433e+03 -2.59790e+05 6.13813e+02 -1.43979e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54991e+04 -8.84799e+04 8.27000e+05 2.97063e+02 2.07470e+02 Constr. rmsd 3.14843e-06 DD step 23986999 vol min/aver 0.304 load imb.: force 11.7% pme mesh/force 1.122 Step Time 23987000 47974.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41483e+03 2.44671e+04 1.81370e+04 1.58373e+02 3.37920e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63202e+04 -2.01684e+03 -2.59978e+05 6.25328e+02 -1.44492e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48496e+04 -8.96428e+04 8.27090e+05 2.93586e+02 -1.31454e+01 Constr. rmsd 3.04666e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23987999 vol min/aver 0.312! load imb.: force 11.6% pme mesh/force 1.075 Step Time 23988000 47976.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43958e+03 2.39604e+04 1.79350e+04 1.64889e+02 3.46235e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61821e+04 -2.31167e+03 -2.60323e+05 5.89059e+02 -1.45901e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50960e+04 -9.08049e+04 8.27167e+05 2.94905e+02 -4.83370e+02 Constr. rmsd 2.81921e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23988999 vol min/aver 0.308! load imb.: force 9.8% pme mesh/force 1.114 Step Time 23989000 47978.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63093e+03 2.41763e+04 1.78965e+04 2.18662e+02 3.51441e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64327e+04 -2.64647e+03 -2.58618e+05 6.32222e+02 -1.43762e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61114e+04 -8.76511e+04 8.27137e+05 3.00341e+02 1.55036e+02 Constr. rmsd 3.13920e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23989999 vol min/aver 0.289! load imb.: force 13.2% pme mesh/force 1.097 Step Time 23990000 47980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58964e+03 2.46909e+04 1.78947e+04 1.99629e+02 3.43399e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62743e+04 -1.51137e+03 -2.60156e+05 6.30039e+02 -1.43954e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52309e+04 -8.87231e+04 8.27134e+05 2.95628e+02 1.87695e+02 Constr. rmsd 2.98646e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23990999 vol min/aver 0.298! load imb.: force 8.8% pme mesh/force 1.108 Step Time 23991000 47982.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60039e+03 2.44576e+04 1.79145e+04 1.76875e+02 3.51988e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62318e+04 -2.98528e+03 -2.58436e+05 6.09201e+02 -1.43912e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45705e+04 -8.93411e+04 8.27110e+05 2.92093e+02 -2.61714e+02 Constr. rmsd 2.95150e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23991999 vol min/aver 0.304! load imb.: force 9.6% pme mesh/force 1.157 Step Time 23992000 47984.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53709e+03 2.43667e+04 1.79505e+04 1.86196e+02 3.47008e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63903e+04 -2.24832e+03 -2.59915e+05 6.33569e+02 -1.44629e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53359e+04 -8.92931e+04 8.27254e+05 2.96190e+02 4.88855e+01 Constr. rmsd 2.88379e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23992999 vol min/aver 0.311! load imb.: force 12.7% pme mesh/force 1.069 Step Time 23993000 47986.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44931e+03 2.43769e+04 1.77103e+04 1.44190e+02 3.33369e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62535e+04 -1.96000e+03 -2.59762e+05 6.04047e+02 -1.44850e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55492e+04 -8.93012e+04 8.27260e+05 2.97331e+02 3.53060e+02 Constr. rmsd 3.10918e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23993999 vol min/aver 0.331! load imb.: force 11.1% pme mesh/force 1.086 Step Time 23994000 47988.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45606e+03 2.41415e+04 1.76730e+04 1.66277e+02 3.40453e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62065e+04 -1.31629e+03 -2.61204e+05 6.15228e+02 -1.45857e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51204e+04 -9.07368e+04 8.27403e+05 2.95036e+02 6.89329e+02 Constr. rmsd 2.91847e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23994999 vol min/aver 0.296! load imb.: force 15.0% pme mesh/force 1.029 Step Time 23995000 47990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71717e+03 2.43780e+04 1.78667e+04 1.83840e+02 3.54356e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61864e+04 -2.52642e+03 -2.59806e+05 6.03097e+02 -1.44854e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44860e+04 -9.03679e+04 8.27514e+05 2.91641e+02 3.20542e+01 Constr. rmsd 2.85797e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23995999 vol min/aver 0.320! load imb.: force 9.5% pme mesh/force 1.108 Step Time 23996000 47992.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31931e+03 2.39919e+04 1.79539e+04 1.86514e+02 3.58155e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63369e+04 -2.43347e+03 -2.59795e+05 5.96796e+02 -1.45261e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50220e+04 -9.02393e+04 8.27578e+05 2.94509e+02 4.87618e+02 Constr. rmsd 2.98261e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23996999 vol min/aver 0.321! load imb.: force 12.2% pme mesh/force 1.114 Step Time 23997000 47994.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55164e+03 2.44877e+04 1.80661e+04 2.18048e+02 3.47901e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63763e+04 -1.99887e+03 -2.59768e+05 6.63152e+02 -1.43925e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53407e+04 -8.85842e+04 8.27703e+05 2.96215e+02 3.66280e+01 Constr. rmsd 3.10315e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23997999 vol min/aver 0.329! load imb.: force 9.6% pme mesh/force 1.117 Step Time 23998000 47996.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45402e+03 2.42587e+04 1.80150e+04 1.75421e+02 3.50036e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62872e+04 -2.64785e+03 -2.59408e+05 6.37888e+02 -1.44727e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47760e+04 -8.99510e+04 8.27508e+05 2.93193e+02 -2.50950e+02 Constr. rmsd 3.02837e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23998999 vol min/aver 0.357! load imb.: force 8.4% pme mesh/force 1.130 Step Time 23999000 47998.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59567e+03 2.45164e+04 1.78974e+04 1.77068e+02 3.48530e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63433e+04 -1.67645e+03 -2.60389e+05 6.56453e+02 -1.44394e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55065e+04 -8.88876e+04 8.27546e+05 2.97103e+02 4.93509e+02 Constr. rmsd 3.03583e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23999999 vol min/aver 0.348! load imb.: force 9.6% pme mesh/force 1.081 Step Time 24000000 48000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45226e+03 2.40924e+04 1.80269e+04 1.95739e+02 3.41407e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63689e+04 -2.13458e+03 -2.60083e+05 6.32852e+02 -1.45034e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53353e+04 -8.96992e+04 8.27601e+05 2.96186e+02 -4.75746e+02 Constr. rmsd 3.01374e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24000999 vol min/aver 0.360! load imb.: force 8.1% pme mesh/force 1.085 Step Time 24001000 48002.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35408e+03 2.45338e+04 1.78332e+04 2.17303e+02 3.52654e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61736e+04 -2.29934e+03 -2.59660e+05 6.45977e+02 -1.44675e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53307e+04 -8.93442e+04 8.27665e+05 2.96162e+02 2.11017e+02 Constr. rmsd 2.94682e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24001999 vol min/aver 0.354! load imb.: force 10.5% pme mesh/force 1.084 Step Time 24002000 48004.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41874e+03 2.39372e+04 1.78611e+04 1.74011e+02 3.53700e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66043e+04 -1.45225e+03 -2.60370e+05 6.27478e+02 -1.44662e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45633e+04 -9.00992e+04 8.27554e+05 2.92054e+02 2.58783e+02 Constr. rmsd 3.00663e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24002999 vol min/aver 0.346! load imb.: force 11.8% pme mesh/force 1.115 Step Time 24003000 48006.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40522e+03 2.42203e+04 1.79563e+04 2.08896e+02 3.49587e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65455e+04 -1.72613e+03 -2.60854e+05 6.35276e+02 -1.45113e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49500e+04 -9.01625e+04 8.27583e+05 2.94124e+02 4.22286e+01 Constr. rmsd 2.90337e-06 DD step 24003999 vol min/aver 0.343 load imb.: force 8.7% pme mesh/force 1.122 Step Time 24004000 48008.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36591e+03 2.41700e+04 1.78106e+04 1.84506e+02 3.38895e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61919e+04 -1.02102e+03 -2.60656e+05 6.13984e+02 -1.44951e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48374e+04 -9.01132e+04 8.27360e+05 2.93521e+02 3.08092e+02 Constr. rmsd 2.84325e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24004999 vol min/aver 0.332! load imb.: force 8.9% pme mesh/force 1.077 Step Time 24005000 48010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51238e+03 2.42693e+04 1.78053e+04 1.69470e+02 3.50063e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64460e+04 -2.27840e+03 -2.59590e+05 6.38554e+02 -1.44527e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52857e+04 -8.92412e+04 8.27513e+05 2.95921e+02 -1.48577e+02 Constr. rmsd 3.08854e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24005999 vol min/aver 0.338! load imb.: force 8.4% pme mesh/force 1.127 Step Time 24006000 48012.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46756e+03 2.41827e+04 1.78735e+04 1.95584e+02 3.52876e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64329e+04 -2.49050e+03 -2.59803e+05 5.88676e+02 -1.45024e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45548e+04 -9.04695e+04 8.27672e+05 2.92009e+02 1.22792e+02 Constr. rmsd 3.06164e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24006999 vol min/aver 0.322! load imb.: force 9.6% pme mesh/force 1.066 Step Time 24007000 48014.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53137e+03 2.41779e+04 1.78820e+04 1.72428e+02 3.34512e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64069e+04 -2.37656e+03 -2.60080e+05 6.41161e+02 -1.45300e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47076e+04 -9.05919e+04 8.27736e+05 2.92827e+02 -2.54677e+02 Constr. rmsd 3.09758e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24007999 vol min/aver 0.323! load imb.: force 9.1% pme mesh/force 1.081 Step Time 24008000 48016.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49866e+03 2.41018e+04 1.79412e+04 1.72338e+02 3.44489e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63755e+04 -2.55570e+03 -2.59306e+05 6.44236e+02 -1.44683e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49138e+04 -8.97695e+04 8.27879e+05 2.93930e+02 -1.41344e+02 Constr. rmsd 3.15188e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24008999 vol min/aver 0.325! load imb.: force 10.4% pme mesh/force 1.113 Step Time 24009000 48018.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48018e+03 2.42734e+04 1.78712e+04 1.89400e+02 3.50258e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63116e+04 -2.23706e+03 -2.59340e+05 6.65410e+02 -1.44283e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52098e+04 -8.90734e+04 8.27895e+05 2.95515e+02 4.13084e+02 Constr. rmsd 2.98550e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24009999 vol min/aver 0.320! load imb.: force 11.7% pme mesh/force 1.105 Step Time 24010000 48020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38014e+03 2.42662e+04 1.77243e+04 1.77256e+02 3.42020e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63730e+04 -2.17158e+03 -2.59581e+05 6.11791e+02 -1.44800e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48545e+04 -8.99451e+04 8.27942e+05 2.93613e+02 3.52146e+01 Constr. rmsd 2.93401e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24010999 vol min/aver 0.299! load imb.: force 9.2% pme mesh/force 1.114 Step Time 24011000 48022.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33940e+03 2.40858e+04 1.77702e+04 1.97786e+02 3.39676e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61851e+04 -2.49046e+03 -2.59709e+05 6.20727e+02 -1.45604e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51394e+04 -9.04645e+04 8.27901e+05 2.95138e+02 2.39271e+02 Constr. rmsd 2.96745e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24011999 vol min/aver 0.307! load imb.: force 10.6% pme mesh/force 1.109 Step Time 24012000 48024.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66357e+03 2.43909e+04 1.79858e+04 1.82424e+02 3.41658e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62216e+04 -2.53889e+03 -2.59100e+05 6.50832e+02 -1.44127e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45482e+04 -8.95788e+04 8.27974e+05 2.91974e+02 -5.09757e+02 Constr. rmsd 2.92004e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24012999 vol min/aver 0.300! load imb.: force 8.2% pme mesh/force 1.139 Step Time 24013000 48026.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54884e+03 2.45854e+04 1.79346e+04 1.78855e+02 3.52648e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61909e+04 -1.76056e+03 -2.59739e+05 6.26008e+02 -1.43909e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54782e+04 -8.84306e+04 8.27912e+05 2.96951e+02 2.87680e+02 Constr. rmsd 2.86881e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24013999 vol min/aver 0.286! load imb.: force 11.6% pme mesh/force 1.098 Step Time 24014000 48028.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51539e+03 2.44479e+04 1.79326e+04 2.16921e+02 3.44240e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60722e+04 -2.32832e+03 -2.58370e+05 6.53552e+02 -1.43418e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55209e+04 -8.78969e+04 8.27953e+05 2.97180e+02 -4.27803e+02 Constr. rmsd 3.14735e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24014999 vol min/aver 0.324! load imb.: force 11.5% pme mesh/force 1.099 Step Time 24015000 48030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47321e+03 2.42229e+04 1.78718e+04 1.87859e+02 3.45453e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62747e+04 -1.54390e+03 -2.59962e+05 6.17036e+02 -1.44404e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52205e+04 -8.91831e+04 8.27946e+05 2.95572e+02 4.35830e+02 Constr. rmsd 2.92126e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24015999 vol min/aver 0.340! load imb.: force 12.8% pme mesh/force 1.075 Step Time 24016000 48032.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40266e+03 2.39685e+04 1.78289e+04 1.60491e+02 3.45722e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61841e+04 -1.77762e+03 -2.60082e+05 6.45928e+02 -1.45211e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47132e+04 -9.04982e+04 8.28139e+05 2.92857e+02 6.02559e+02 Constr. rmsd 2.85134e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24016999 vol min/aver 0.316! load imb.: force 12.9% pme mesh/force 1.089 Step Time 24017000 48034.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40268e+03 2.42153e+04 1.78449e+04 1.74080e+02 3.42079e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62923e+04 -2.61401e+03 -2.58487e+05 6.33243e+02 -1.44118e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50599e+04 -8.90580e+04 8.28012e+05 2.94712e+02 -6.18657e+01 Constr. rmsd 2.96945e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24017999 vol min/aver 0.340! load imb.: force 9.7% pme mesh/force 1.120 Step Time 24018000 48036.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.74457e+03 2.41789e+04 1.80099e+04 2.25602e+02 3.40745e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63260e+04 -2.21811e+03 -2.59538e+05 6.21194e+02 -1.44243e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53057e+04 -8.89369e+04 8.28314e+05 2.96028e+02 -2.24924e+02 Constr. rmsd 2.95731e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24018999 vol min/aver 0.333! load imb.: force 11.4% pme mesh/force 1.123 Step Time 24019000 48038.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51797e+03 2.46967e+04 1.78891e+04 1.82696e+02 3.43036e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61581e+04 -1.59556e+03 -2.59638e+05 6.41475e+02 -1.43717e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45259e+04 -8.91911e+04 8.28097e+05 2.91854e+02 7.11110e+01 Constr. rmsd 3.03385e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24019999 vol min/aver 0.328! load imb.: force 10.0% pme mesh/force 1.078 Step Time 24020000 48040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47860e+03 2.46857e+04 1.79542e+04 1.95869e+02 3.43512e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60016e+04 -2.89613e+03 -2.58073e+05 6.30186e+02 -1.43588e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50053e+04 -8.85826e+04 8.28112e+05 2.94420e+02 -4.31018e+02 Constr. rmsd 3.01317e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24020999 vol min/aver 0.347! load imb.: force 13.0% pme mesh/force 1.061 Step Time 24021000 48042.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45049e+03 2.44118e+04 1.79150e+04 1.96768e+02 3.34033e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58932e+04 -1.35540e+03 -2.60083e+05 6.30615e+02 -1.44600e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49156e+04 -8.96841e+04 8.28365e+05 2.93940e+02 2.71269e+02 Constr. rmsd 3.01683e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24021999 vol min/aver 0.347! load imb.: force 12.3% pme mesh/force 1.057 Step Time 24022000 48044.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59526e+03 2.41700e+04 1.79881e+04 2.20619e+02 3.51318e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61471e+04 -2.68916e+03 -2.59363e+05 6.54466e+02 -1.44764e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51113e+04 -8.96523e+04 8.28351e+05 2.94987e+02 -1.96979e+02 Constr. rmsd 2.96921e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24022999 vol min/aver 0.350! load imb.: force 9.1% pme mesh/force 1.105 Step Time 24023000 48046.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33692e+03 2.42960e+04 1.78967e+04 1.75065e+02 3.42321e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60947e+04 -2.16445e+03 -2.59681e+05 6.18845e+02 -1.45004e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50034e+04 -9.00003e+04 8.28525e+05 2.94410e+02 4.12345e+01 Constr. rmsd 3.01001e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24023999 vol min/aver 0.326! load imb.: force 11.5% pme mesh/force 1.089 Step Time 24024000 48048.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37598e+03 2.45651e+04 1.79345e+04 1.86493e+02 3.52745e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62239e+04 -2.58673e+03 -2.59159e+05 6.30277e+02 -1.44302e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56992e+04 -8.86025e+04 8.28484e+05 2.98134e+02 3.40025e+01 Constr. rmsd 3.11584e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24024999 vol min/aver 0.334! load imb.: force 11.6% pme mesh/force 1.084 Step Time 24025000 48050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51709e+03 2.43742e+04 1.79485e+04 1.57016e+02 3.39312e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60247e+04 -2.24101e+03 -2.58838e+05 6.59487e+02 -1.44005e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51219e+04 -8.88829e+04 8.28554e+05 2.95044e+02 -5.97606e+01 Constr. rmsd 3.06959e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24025999 vol min/aver 0.333! load imb.: force 10.8% pme mesh/force 1.122 Step Time 24026000 48052.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45135e+03 2.42598e+04 1.79273e+04 1.88450e+02 3.53818e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63796e+04 -2.13624e+03 -2.59857e+05 6.55612e+02 -1.44593e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50465e+04 -8.95464e+04 8.28538e+05 2.94640e+02 -1.05470e+02 Constr. rmsd 2.94997e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24026999 vol min/aver 0.312! load imb.: force 16.5% pme mesh/force 1.041 Step Time 24027000 48054.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38921e+03 2.42798e+04 1.80392e+04 1.85135e+02 3.38390e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61429e+04 -1.72504e+03 -2.60087e+05 6.54054e+02 -1.44738e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54453e+04 -8.92928e+04 8.28676e+05 2.96775e+02 3.80303e+02 Constr. rmsd 2.98431e-06 DD step 24027999 vol min/aver 0.324 load imb.: force 11.5% pme mesh/force 1.045 Step Time 24028000 48056.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49934e+03 2.46175e+04 1.79706e+04 1.67027e+02 3.46696e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62328e+04 -2.17296e+03 -2.60075e+05 6.47233e+02 -1.44647e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48908e+04 -8.97562e+04 8.28718e+05 2.93807e+02 5.15733e+02 Constr. rmsd 3.05106e-06 DD step 24028999 vol min/aver 0.334 load imb.: force 8.5% pme mesh/force 1.074 Step Time 24029000 48058.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43502e+03 2.45715e+04 1.80008e+04 2.21456e+02 3.48861e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64527e+04 -2.12117e+03 -2.59220e+05 6.20997e+02 -1.43550e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50506e+04 -8.84993e+04 8.28722e+05 2.94662e+02 4.01764e+02 Constr. rmsd 3.04326e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24029999 vol min/aver 0.321! load imb.: force 10.7% pme mesh/force 1.108 Step Time 24030000 48060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22383e+03 2.42961e+04 1.79012e+04 1.90656e+02 3.42527e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60880e+04 -3.02337e+03 -2.58832e+05 5.81766e+02 -1.45149e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51452e+04 -9.00035e+04 8.28669e+05 2.95169e+02 -4.33248e+02 Constr. rmsd 3.09954e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24030999 vol min/aver 0.337! load imb.: force 10.3% pme mesh/force 1.108 Step Time 24031000 48062.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37055e+03 2.44967e+04 1.78259e+04 1.89148e+02 3.49365e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63906e+04 -2.23421e+03 -2.59932e+05 6.15253e+02 -1.44785e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50254e+04 -8.97592e+04 8.28601e+05 2.94528e+02 -3.70861e+01 Constr. rmsd 2.85638e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24031999 vol min/aver 0.310! load imb.: force 9.9% pme mesh/force 1.081 Step Time 24032000 48064.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46347e+03 2.38768e+04 1.78505e+04 2.35930e+02 3.48604e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62207e+04 -1.84437e+03 -2.60787e+05 5.87657e+02 -1.45910e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55815e+04 -9.03287e+04 8.28707e+05 2.97504e+02 1.17798e+02 Constr. rmsd 3.03426e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24032999 vol min/aver 0.323! load imb.: force 9.1% pme mesh/force 1.108 Step Time 24033000 48066.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43477e+03 2.41296e+04 1.79212e+04 1.77464e+02 3.36867e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62541e+04 -1.97060e+03 -2.59820e+05 6.17981e+02 -1.44886e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51766e+04 -8.97098e+04 8.28540e+05 2.95337e+02 -6.31673e+01 Constr. rmsd 2.85785e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24033999 vol min/aver 0.322! load imb.: force 11.8% pme mesh/force 1.083 Step Time 24034000 48068.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67394e+03 2.39729e+04 1.79582e+04 1.53853e+02 3.49853e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64864e+04 -1.98961e+03 -2.60092e+05 6.99997e+02 -1.44638e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50830e+04 -8.95545e+04 8.28654e+05 2.94836e+02 6.13052e+01 Constr. rmsd 3.06198e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24034999 vol min/aver 0.321! load imb.: force 10.5% pme mesh/force 1.064 Step Time 24035000 48070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42106e+03 2.40067e+04 1.79836e+04 1.84252e+02 3.50762e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64068e+04 -1.75290e+03 -2.59776e+05 6.10019e+02 -1.44409e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55586e+04 -8.88500e+04 8.28663e+05 2.97381e+02 4.39055e+02 Constr. rmsd 2.99025e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24035999 vol min/aver 0.315! load imb.: force 11.3% pme mesh/force 1.082 Step Time 24036000 48072.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.74406e+03 2.41105e+04 1.75377e+04 1.79244e+02 3.36864e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64629e+04 -2.07594e+03 -2.59592e+05 6.07139e+02 -1.44657e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47673e+04 -8.98901e+04 8.28721e+05 2.93146e+02 1.33812e+02 Constr. rmsd 3.09114e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24036999 vol min/aver 0.322! load imb.: force 8.7% pme mesh/force 1.109 Step Time 24037000 48074.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47141e+03 2.46918e+04 1.77853e+04 2.32366e+02 3.43863e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63748e+04 -2.29312e+03 -2.59581e+05 6.56524e+02 -1.44224e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58189e+04 -8.84047e+04 8.28726e+05 2.98775e+02 2.60992e+02 Constr. rmsd 3.00847e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24037999 vol min/aver 0.329! load imb.: force 9.4% pme mesh/force 1.104 Step Time 24038000 48076.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57210e+03 2.45090e+04 1.81344e+04 2.10562e+02 3.55002e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61461e+04 -2.27612e+03 -2.58778e+05 7.24344e+02 -1.43208e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56119e+04 -8.75962e+04 8.28696e+05 2.97667e+02 6.36322e+01 Constr. rmsd 3.04979e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24038999 vol min/aver 0.341! load imb.: force 9.2% pme mesh/force 1.095 Step Time 24039000 48078.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51328e+03 2.42317e+04 1.79461e+04 1.90442e+02 3.46644e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63038e+04 -2.61694e+03 -2.58692e+05 6.20351e+02 -1.44037e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48193e+04 -8.92173e+04 8.28853e+05 2.93424e+02 -2.63006e+02 Constr. rmsd 3.06022e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24039999 vol min/aver 0.339! load imb.: force 9.7% pme mesh/force 1.094 Step Time 24040000 48080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46471e+03 2.41962e+04 1.78107e+04 1.88319e+02 3.44148e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63371e+04 -2.15224e+03 -2.59533e+05 6.41701e+02 -1.44605e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46506e+04 -8.99545e+04 8.28905e+05 2.92521e+02 -2.83240e+01 Constr. rmsd 3.00929e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24040999 vol min/aver 0.327! load imb.: force 8.9% pme mesh/force 1.098 Step Time 24041000 48082.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46341e+03 2.44465e+04 1.79328e+04 1.86514e+02 3.36715e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62105e+04 -1.79235e+03 -2.59598e+05 6.54255e+02 -1.44130e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55693e+04 -8.85602e+04 8.29021e+05 2.97439e+02 -2.22847e+02 Constr. rmsd 3.04862e-06 DD step 24041999 vol min/aver 0.346 load imb.: force 13.0% pme mesh/force 1.073 Step Time 24042000 48084.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38631e+03 2.40472e+04 1.79561e+04 1.74671e+02 3.46527e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64586e+04 -2.37987e+03 -2.59188e+05 6.05958e+02 -1.44474e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51645e+04 -8.93097e+04 8.28873e+05 2.95272e+02 8.45954e+01 Constr. rmsd 3.01572e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24042999 vol min/aver 0.345! load imb.: force 11.3% pme mesh/force 1.061 Step Time 24043000 48086.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30970e+03 2.38770e+04 1.78078e+04 1.90375e+02 3.50803e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64419e+04 -2.51738e+03 -2.59562e+05 6.73754e+02 -1.45271e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51248e+04 -9.01461e+04 8.28885e+05 2.95060e+02 -4.37517e+02 Constr. rmsd 3.18598e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24043999 vol min/aver 0.328! load imb.: force 9.7% pme mesh/force 1.097 Step Time 24044000 48088.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43074e+03 2.44522e+04 1.78602e+04 1.91103e+02 3.51459e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62526e+04 -2.14761e+03 -2.58592e+05 6.37687e+02 -1.43400e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52381e+04 -8.81621e+04 8.28980e+05 2.95666e+02 1.37454e+02 Constr. rmsd 3.11684e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24044999 vol min/aver 0.318! load imb.: force 9.5% pme mesh/force 1.104 Step Time 24045000 48090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51383e+03 2.39883e+04 1.81080e+04 2.07059e+02 3.51825e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65190e+04 -2.36281e+03 -2.59072e+05 6.61774e+02 -1.43919e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51598e+04 -8.87588e+04 8.28927e+05 2.95247e+02 -5.13090e+00 Constr. rmsd 3.18083e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24045999 vol min/aver 0.337! load imb.: force 13.8% pme mesh/force 1.073 Step Time 24046000 48092.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38604e+03 2.42768e+04 1.76325e+04 1.96562e+02 3.47354e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65090e+04 -1.82318e+03 -2.60138e+05 6.50660e+02 -1.44836e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49721e+04 -8.98642e+04 8.28937e+05 2.94242e+02 2.80825e+02 Constr. rmsd 2.92922e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24046999 vol min/aver 0.337! load imb.: force 11.3% pme mesh/force 1.065 Step Time 24047000 48094.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62825e+03 2.41901e+04 1.79751e+04 1.80532e+02 3.42015e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62837e+04 -2.45650e+03 -2.59257e+05 6.18125e+02 -1.44417e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44982e+04 -8.99189e+04 8.29065e+05 2.91706e+02 -2.68270e+02 Constr. rmsd 2.90293e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24047999 vol min/aver 0.340! load imb.: force 14.8% pme mesh/force 1.075 Step Time 24048000 48096.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48255e+03 2.41500e+04 1.80202e+04 1.70508e+02 3.40949e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66437e+04 -2.73326e+03 -2.59229e+05 6.27065e+02 -1.44459e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48419e+04 -8.96173e+04 8.29085e+05 2.93545e+02 -3.34661e+02 Constr. rmsd 3.03157e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24048999 vol min/aver 0.322! load imb.: force 14.8% pme mesh/force 1.075 Step Time 24049000 48098.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51370e+03 2.43445e+04 1.79497e+04 1.80065e+02 3.43204e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65579e+04 -2.02675e+03 -2.59179e+05 6.26626e+02 -1.43601e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53139e+04 -8.82870e+04 8.29049e+05 2.96072e+02 6.08038e+01 Constr. rmsd 3.09587e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24049999 vol min/aver 0.335! load imb.: force 14.6% pme mesh/force 1.061 Step Time 24050000 48100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42095e+03 2.45796e+04 1.78045e+04 1.81905e+02 3.44356e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60663e+04 -2.03952e+03 -2.59078e+05 6.38927e+02 -1.43982e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57932e+04 -8.81889e+04 8.29149e+05 2.98637e+02 4.97067e+01 Constr. rmsd 3.11044e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24050999 vol min/aver 0.349! load imb.: force 9.6% pme mesh/force 1.071 Step Time 24051000 48102.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49497e+03 2.43662e+04 1.79793e+04 1.70544e+02 3.54177e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63630e+04 -1.74824e+03 -2.59376e+05 6.20012e+02 -1.43589e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58928e+04 -8.76957e+04 8.29330e+05 2.99171e+02 4.73866e+02 Constr. rmsd 2.99488e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24051999 vol min/aver 0.333! load imb.: force 9.8% pme mesh/force 1.069 Step Time 24052000 48104.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44676e+03 2.44078e+04 1.79647e+04 1.95922e+02 3.53480e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65073e+04 -2.35872e+03 -2.58761e+05 6.65570e+02 -1.43397e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54925e+04 -8.79046e+04 8.29336e+05 2.97028e+02 8.94448e+01 Constr. rmsd 3.00847e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24052999 vol min/aver 0.340! load imb.: force 9.0% pme mesh/force 1.073 Step Time 24053000 48106.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58887e+03 2.43509e+04 1.79299e+04 2.07452e+02 3.37648e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63834e+04 -2.26714e+03 -2.59567e+05 6.21843e+02 -1.44375e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47048e+04 -8.96707e+04 8.29379e+05 2.92811e+02 -4.37512e+02 Constr. rmsd 3.03513e-06 DD step 24053999 vol min/aver 0.348 load imb.: force 11.1% pme mesh/force 1.060 Step Time 24054000 48108.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39888e+03 2.45058e+04 1.80246e+04 2.04141e+02 3.50139e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62675e+04 -2.23537e+03 -2.58480e+05 6.51003e+02 -1.43162e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48832e+04 -8.82788e+04 8.29290e+05 2.93767e+02 2.04532e+02 Constr. rmsd 3.08025e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24054999 vol min/aver 0.332! load imb.: force 11.6% pme mesh/force 1.065 Step Time 24055000 48110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40954e+03 2.39321e+04 1.78099e+04 1.74293e+02 3.52511e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64531e+04 -1.85685e+03 -2.59149e+05 6.25394e+02 -1.44077e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61966e+04 -8.78801e+04 8.29294e+05 3.00797e+02 2.49270e+01 Constr. rmsd 3.05746e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24055999 vol min/aver 0.341! load imb.: force 10.9% pme mesh/force 1.060 Step Time 24056000 48112.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38553e+03 2.41524e+04 1.78408e+04 1.81577e+02 3.47419e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62920e+04 -1.87086e+03 -2.59696e+05 6.57292e+02 -1.44583e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59459e+04 -8.86370e+04 8.29485e+05 2.99454e+02 5.01918e+02 Constr. rmsd 3.05200e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24056999 vol min/aver 0.335! load imb.: force 10.7% pme mesh/force 1.075 Step Time 24057000 48114.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46770e+03 2.42745e+04 1.79547e+04 1.77684e+02 3.49804e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63019e+04 -2.59694e+03 -2.59012e+05 5.96639e+02 -1.44338e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54471e+04 -8.88910e+04 8.29547e+05 2.96785e+02 -2.96415e+02 Constr. rmsd 2.95344e-06 DD step 24057999 vol min/aver 0.345 load imb.: force 8.7% pme mesh/force 1.066 Step Time 24058000 48116.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34217e+03 2.43028e+04 1.79401e+04 1.75419e+02 3.43584e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61766e+04 -2.13356e+03 -2.59594e+05 5.74485e+02 -1.44781e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54985e+04 -8.92820e+04 8.29660e+05 2.97060e+02 -5.46103e+01 Constr. rmsd 3.02974e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24058999 vol min/aver 0.347! load imb.: force 13.0% pme mesh/force 1.069 Step Time 24059000 48118.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39047e+03 2.41180e+04 1.79109e+04 1.60676e+02 3.46952e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59982e+04 -2.16059e+03 -2.59623e+05 6.24358e+02 -1.45111e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44977e+04 -9.06136e+04 8.29668e+05 2.91703e+02 3.97208e+02 Constr. rmsd 2.90962e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24059999 vol min/aver 0.363! load imb.: force 10.9% pme mesh/force 1.090 Step Time 24060000 48120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38462e+03 2.43677e+04 1.79018e+04 1.95727e+02 3.37857e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59729e+04 -1.96293e+03 -2.59370e+05 6.47329e+02 -1.44484e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52846e+04 -8.91998e+04 8.29776e+05 2.95915e+02 -1.59312e+02 Constr. rmsd 3.02274e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24060999 vol min/aver 0.337! load imb.: force 12.5% pme mesh/force 1.073 Step Time 24061000 48122.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46040e+03 2.45429e+04 1.81006e+04 1.79818e+02 3.47448e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58989e+04 -2.42650e+03 -2.58286e+05 6.53113e+02 -1.43402e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55299e+04 -8.78721e+04 8.29897e+05 2.97228e+02 3.43904e+02 Constr. rmsd 3.08473e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24061999 vol min/aver 0.332! load imb.: force 11.0% pme mesh/force 1.072 Step Time 24062000 48124.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41121e+03 2.45498e+04 1.80475e+04 2.05020e+02 3.40380e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60992e+04 -2.80110e+03 -2.57792e+05 6.15173e+02 -1.43262e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54006e+04 -8.78611e+04 8.29802e+05 2.96536e+02 2.79958e+02 Constr. rmsd 3.04745e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24062999 vol min/aver 0.311! load imb.: force 12.1% pme mesh/force 1.040 Step Time 24063000 48126.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54585e+03 2.42863e+04 1.81022e+04 2.01722e+02 3.45466e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60844e+04 -2.13410e+03 -2.59075e+05 6.13768e+02 -1.43920e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56960e+04 -8.82240e+04 8.29723e+05 2.98117e+02 1.25513e+02 Constr. rmsd 2.96760e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24063999 vol min/aver 0.316! load imb.: force 10.1% pme mesh/force 1.054 Step Time 24064000 48128.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57828e+03 2.46928e+04 1.79579e+04 1.63444e+02 3.32635e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59878e+04 -2.07474e+03 -2.59581e+05 6.08449e+02 -1.44340e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54401e+04 -8.89003e+04 8.29729e+05 2.96747e+02 -2.86981e+02 Constr. rmsd 3.00721e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24064999 vol min/aver 0.296! load imb.: force 12.0% pme mesh/force 1.095 Step Time 24065000 48130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51629e+03 2.45916e+04 1.79393e+04 2.01463e+02 3.40986e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58953e+04 -2.35155e+03 -2.59314e+05 6.09076e+02 -1.44502e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50940e+04 -8.94082e+04 8.29733e+05 2.94895e+02 1.71763e+02 Constr. rmsd 2.99473e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24065999 vol min/aver 0.313! load imb.: force 10.3% pme mesh/force 1.041 Step Time 24066000 48132.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68112e+03 2.44848e+04 1.77775e+04 1.86522e+02 3.42027e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63302e+04 -2.06278e+03 -2.59767e+05 6.95913e+02 -1.44254e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50255e+04 -8.92281e+04 8.29714e+05 2.94528e+02 -3.87472e+02 Constr. rmsd 2.96878e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24066999 vol min/aver 0.334! load imb.: force 9.4% pme mesh/force 1.059 Step Time 24067000 48134.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43942e+03 2.42080e+04 1.79501e+04 1.79423e+02 3.60751e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61157e+04 -1.63294e+03 -2.59826e+05 6.28822e+02 -1.44330e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44156e+04 -8.99149e+04 8.29965e+05 2.91263e+02 5.74272e+02 Constr. rmsd 3.02559e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24067999 vol min/aver 0.341! load imb.: force 10.2% pme mesh/force 1.049 Step Time 24068000 48136.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27835e+03 2.42825e+04 1.76100e+04 1.58344e+02 3.41159e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63193e+04 -2.53119e+03 -2.59021e+05 6.46330e+02 -1.44845e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60448e+04 -8.88006e+04 8.29956e+05 2.99984e+02 -3.76047e+01 Constr. rmsd 3.04754e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24068999 vol min/aver 0.337! load imb.: force 14.4% pme mesh/force 1.025 Step Time 24069000 48138.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48102e+03 2.44291e+04 1.77826e+04 1.66971e+02 3.44245e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61400e+04 -1.42553e+03 -2.60269e+05 6.31872e+02 -1.44621e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51875e+04 -8.94333e+04 8.30013e+05 2.95395e+02 -5.22080e+01 Constr. rmsd 2.93576e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24069999 vol min/aver 0.352! load imb.: force 13.4% pme mesh/force 1.066 Step Time 24070000 48140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41232e+03 2.42311e+04 1.77911e+04 1.57039e+02 3.50609e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62191e+04 -2.28939e+03 -2.58611e+05 6.03987e+02 -1.43979e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51093e+04 -8.88700e+04 8.30069e+05 2.94977e+02 -1.28625e+02 Constr. rmsd 2.94628e-06 DD step 24070999 vol min/aver 0.339 load imb.: force 10.2% pme mesh/force 1.075 Step Time 24071000 48142.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41358e+03 2.43097e+04 1.78461e+04 1.88004e+02 3.43415e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62801e+04 -2.25692e+03 -2.58951e+05 6.38017e+02 -1.44098e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46514e+04 -8.94467e+04 8.30090e+05 2.92526e+02 -7.58065e+01 Constr. rmsd 2.95532e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24071999 vol min/aver 0.331! load imb.: force 11.2% pme mesh/force 1.095 Step Time 24072000 48144.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34125e+03 2.43226e+04 1.80502e+04 1.61571e+02 3.42844e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60266e+04 -1.82660e+03 -2.59503e+05 6.30614e+02 -1.44368e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58485e+04 -8.85196e+04 8.30094e+05 2.98933e+02 1.52270e+02 Constr. rmsd 3.04837e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24072999 vol min/aver 0.348! load imb.: force 13.2% pme mesh/force 1.076 Step Time 24073000 48146.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45059e+03 2.41244e+04 1.80027e+04 1.94086e+02 3.39307e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60611e+04 -1.41303e+03 -2.60080e+05 6.43164e+02 -1.44624e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57083e+04 -8.89154e+04 8.30108e+05 2.98183e+02 2.37383e+02 Constr. rmsd 3.08573e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24073999 vol min/aver 0.359! load imb.: force 8.9% pme mesh/force 1.093 Step Time 24074000 48148.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32639e+03 2.43648e+04 1.81432e+04 1.76361e+02 3.41767e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59269e+04 -2.65552e+03 -2.58541e+05 6.73826e+02 -1.44168e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52110e+04 -8.89568e+04 8.30033e+05 2.95521e+02 -5.70498e+02 Constr. rmsd 2.95576e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24074999 vol min/aver 0.348! load imb.: force 11.0% pme mesh/force 1.055 Step Time 24075000 48150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55983e+03 2.45621e+04 1.77919e+04 2.24481e+02 3.33084e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58430e+04 -2.45493e+03 -2.58626e+05 6.88702e+02 -1.44080e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51109e+04 -8.89693e+04 8.30242e+05 2.94985e+02 -1.86510e+02 Constr. rmsd 3.01228e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24075999 vol min/aver 0.368! load imb.: force 9.0% pme mesh/force 1.070 Step Time 24076000 48152.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43432e+03 2.41893e+04 1.79154e+04 1.92894e+02 3.42476e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58354e+04 -1.72727e+03 -2.58938e+05 6.20251e+02 -1.44053e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50880e+04 -8.89651e+04 8.30150e+05 2.94863e+02 -3.05094e+02 Constr. rmsd 2.93429e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24076999 vol min/aver 0.350! load imb.: force 10.3% pme mesh/force 1.060 Step Time 24077000 48154.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34788e+03 2.40936e+04 1.77679e+04 2.29432e+02 3.41959e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60443e+04 -1.62726e+03 -2.59423e+05 6.35245e+02 -1.44512e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48170e+04 -8.96953e+04 8.30158e+05 2.93412e+02 5.61411e+02 Constr. rmsd 2.96849e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24077999 vol min/aver 0.353! load imb.: force 9.0% pme mesh/force 1.070 Step Time 24078000 48156.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44150e+03 2.45997e+04 1.78953e+04 1.96482e+02 3.35732e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58764e+04 -1.88762e+03 -2.58569e+05 6.35450e+02 -1.43455e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49839e+04 -8.84708e+04 8.29996e+05 2.94306e+02 -1.96225e+02 Constr. rmsd 3.10624e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24078999 vol min/aver 0.343! load imb.: force 10.8% pme mesh/force 1.118 Step Time 24079000 48158.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67954e+03 2.43163e+04 1.78644e+04 1.49757e+02 3.45229e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59300e+04 -1.45141e+03 -2.59236e+05 6.05495e+02 -1.43690e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56914e+04 -8.79981e+04 8.29965e+05 2.98092e+02 -7.91679e+01 Constr. rmsd 3.07298e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24079999 vol min/aver 0.352! load imb.: force 9.4% pme mesh/force 1.063 Step Time 24080000 48160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61238e+03 2.45125e+04 1.78417e+04 2.31973e+02 3.38026e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61669e+04 -2.25194e+03 -2.57968e+05 6.41183e+02 -1.42833e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57446e+04 -8.70884e+04 8.30030e+05 2.98377e+02 -5.26171e+02 Constr. rmsd 2.99730e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24080999 vol min/aver 0.337! load imb.: force 10.5% pme mesh/force 1.054 Step Time 24081000 48162.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41150e+03 2.44928e+04 1.79459e+04 2.12931e+02 3.55748e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64038e+04 -1.49369e+03 -2.58752e+05 6.17474e+02 -1.42603e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54492e+04 -8.71542e+04 8.30124e+05 2.96796e+02 5.61346e+02 Constr. rmsd 2.91677e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24081999 vol min/aver 0.332! load imb.: force 9.6% pme mesh/force 1.071 Step Time 24082000 48164.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43220e+03 2.48075e+04 1.78645e+04 1.66129e+02 3.48594e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62864e+04 -2.01921e+03 -2.58665e+05 6.32308e+02 -1.43009e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56791e+04 -8.73299e+04 8.30216e+05 2.98027e+02 -2.49213e+01 Constr. rmsd 2.96535e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24082999 vol min/aver 0.329! load imb.: force 11.7% pme mesh/force 1.090 Step Time 24083000 48166.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47061e+03 2.42388e+04 1.79748e+04 1.67372e+02 3.43051e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62448e+04 -1.35931e+03 -2.59572e+05 6.43289e+02 -1.43761e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53908e+04 -8.83701e+04 8.30276e+05 2.96483e+02 -1.86636e+02 Constr. rmsd 3.02652e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24083999 vol min/aver 0.337! load imb.: force 10.8% pme mesh/force 1.056 Step Time 24084000 48168.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51321e+03 2.47254e+04 1.78934e+04 1.76123e+02 3.28978e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62260e+04 -1.97434e+03 -2.58908e+05 6.45780e+02 -1.43412e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50099e+04 -8.84023e+04 8.30480e+05 2.94444e+02 -2.13193e+02 Constr. rmsd 3.03198e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24084999 vol min/aver 0.315! load imb.: force 12.3% pme mesh/force 1.066 Step Time 24085000 48170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40650e+03 2.43144e+04 1.78871e+04 2.03251e+02 3.43178e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63358e+04 -2.41202e+03 -2.58318e+05 6.13716e+02 -1.43537e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54613e+04 -8.80761e+04 8.30410e+05 2.96861e+02 1.65599e+02 Constr. rmsd 2.91581e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24085999 vol min/aver 0.314! load imb.: force 10.8% pme mesh/force 1.055 Step Time 24086000 48172.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54705e+03 2.43795e+04 1.77051e+04 1.65239e+02 3.35007e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60867e+04 -1.75268e+03 -2.58734e+05 6.36296e+02 -1.43617e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57509e+04 -8.78661e+04 8.30518e+05 2.98411e+02 2.88135e+02 Constr. rmsd 3.15773e-06 DD step 24086999 vol min/aver 0.295 load imb.: force 11.4% pme mesh/force 1.045 Step Time 24087000 48174.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62523e+03 2.45952e+04 1.79207e+04 1.59669e+02 3.51005e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62448e+04 -1.82312e+03 -2.59384e+05 6.14416e+02 -1.43537e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55569e+04 -8.79797e+04 8.30669e+05 2.97372e+02 9.20598e+01 Constr. rmsd 2.92810e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24087999 vol min/aver 0.317! load imb.: force 10.6% pme mesh/force 1.065 Step Time 24088000 48176.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45107e+03 2.44099e+04 1.78845e+04 1.71089e+02 3.41779e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60689e+04 -2.16551e+03 -2.58945e+05 6.48258e+02 -1.44059e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52898e+04 -8.87696e+04 8.30601e+05 2.95943e+02 -6.11711e+02 Constr. rmsd 2.92033e-06 DD step 24088999 vol min/aver 0.343 load imb.: force 9.7% pme mesh/force 1.076 Step Time 24089000 48178.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56834e+03 2.46657e+04 1.79146e+04 1.95361e+02 3.40425e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58625e+04 -2.32336e+03 -2.58080e+05 6.13550e+02 -1.43179e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55154e+04 -8.76633e+04 8.30618e+05 2.97151e+02 1.01087e+02 Constr. rmsd 3.04431e-06 DD step 24089999 vol min/aver 0.297 load imb.: force 8.6% pme mesh/force 1.097 Step Time 24090000 48180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42375e+03 2.43516e+04 1.79312e+04 1.85771e+02 3.36619e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61008e+04 -1.95243e+03 -2.59110e+05 6.05540e+02 -1.44098e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56898e+04 -8.84077e+04 8.30518e+05 2.98084e+02 1.74370e+02 Constr. rmsd 3.06434e-06 DD step 24090999 vol min/aver 0.313 load imb.: force 9.6% pme mesh/force 1.109 Step Time 24091000 48182.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49203e+03 2.45305e+04 1.78862e+04 1.68759e+02 3.35866e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58933e+04 -2.34627e+03 -2.58729e+05 6.55317e+02 -1.44090e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52775e+04 -8.88127e+04 8.30630e+05 2.95877e+02 -3.69864e+02 Constr. rmsd 2.91404e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24091999 vol min/aver 0.308! load imb.: force 14.0% pme mesh/force 1.060 Step Time 24092000 48184.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32356e+03 2.43803e+04 1.79993e+04 1.61907e+02 3.32247e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60197e+04 -2.41119e+03 -2.58619e+05 6.37926e+02 -1.44185e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55229e+04 -8.86620e+04 8.30645e+05 2.97190e+02 -4.36158e+02 Constr. rmsd 3.13966e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24092999 vol min/aver 0.315! load imb.: force 10.2% pme mesh/force 1.082 Step Time 24093000 48186.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57061e+03 2.43471e+04 1.81399e+04 1.61434e+02 3.36342e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61664e+04 -2.20854e+03 -2.58293e+05 6.46471e+02 -1.43107e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55549e+04 -8.75516e+04 8.30612e+05 2.97362e+02 -4.16618e+02 Constr. rmsd 3.04304e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24093999 vol min/aver 0.324! load imb.: force 11.7% pme mesh/force 1.101 Step Time 24094000 48188.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32372e+03 2.42398e+04 1.79483e+04 1.97438e+02 3.43674e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61477e+04 -1.85296e+03 -2.58707e+05 6.76268e+02 -1.43590e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50711e+04 -8.85192e+04 8.30678e+05 2.94772e+02 2.21659e+02 Constr. rmsd 3.09371e-06 DD step 24094999 vol min/aver 0.327 load imb.: force 9.3% pme mesh/force 1.092 Step Time 24095000 48190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45705e+03 2.41833e+04 1.79437e+04 1.97233e+02 3.40941e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63492e+04 -2.41761e+03 -2.58547e+05 6.36535e+02 -1.43788e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49549e+04 -8.88330e+04 8.30716e+05 2.94150e+02 -3.07180e+02 Constr. rmsd 3.04909e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24095999 vol min/aver 0.305! load imb.: force 9.4% pme mesh/force 1.126 Step Time 24096000 48192.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46562e+03 2.44584e+04 1.78418e+04 1.81284e+02 3.43840e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63325e+04 -1.11434e+03 -2.60330e+05 5.95214e+02 -1.44131e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52904e+04 -8.88407e+04 8.30916e+05 2.95946e+02 5.72412e+01 Constr. rmsd 2.99334e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24096999 vol min/aver 0.319! load imb.: force 9.6% pme mesh/force 1.137 Step Time 24097000 48194.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45711e+03 2.43955e+04 1.79262e+04 1.83349e+02 3.44575e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62967e+04 -1.98541e+03 -2.58913e+05 6.11726e+02 -1.43582e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52098e+04 -8.83718e+04 8.30972e+05 2.95515e+02 4.55455e+02 Constr. rmsd 2.99336e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24097999 vol min/aver 0.311! load imb.: force 11.6% pme mesh/force 1.107 Step Time 24098000 48196.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55925e+03 2.42754e+04 1.80162e+04 2.05442e+02 3.46536e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63290e+04 -1.98949e+03 -2.58968e+05 5.89577e+02 -1.43517e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59202e+04 -8.75966e+04 8.30879e+05 2.99317e+02 -1.76238e+01 Constr. rmsd 2.93545e-06 DD step 24098999 vol min/aver 0.311 load imb.: force 9.9% pme mesh/force 1.118 Step Time 24099000 48198.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54568e+03 2.43105e+04 1.79498e+04 1.91839e+02 3.41200e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60854e+04 -2.15622e+03 -2.58661e+05 6.36512e+02 -1.43685e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54990e+04 -8.81863e+04 8.30915e+05 2.97063e+02 -3.39652e+02 Constr. rmsd 2.96088e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24099999 vol min/aver 0.328! load imb.: force 12.0% pme mesh/force 1.098 Step Time 24100000 48200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49667e+03 2.42133e+04 1.78276e+04 2.05910e+02 3.39236e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62842e+04 -1.73493e+03 -2.59371e+05 6.37171e+02 -1.44049e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57964e+04 -8.82524e+04 8.30954e+05 2.98654e+02 7.86126e+01 Constr. rmsd 2.93792e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24100999 vol min/aver 0.330! load imb.: force 9.5% pme mesh/force 1.105 Step Time 24101000 48202.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59729e+03 2.42909e+04 1.78244e+04 1.89479e+02 3.41401e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62380e+04 -2.43475e+03 -2.58917e+05 6.41159e+02 -1.44157e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47730e+04 -8.93836e+04 8.30978e+05 2.93177e+02 6.47413e+01 Constr. rmsd 2.86312e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24101999 vol min/aver 0.330! load imb.: force 8.4% pme mesh/force 1.117 Step Time 24102000 48204.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32285e+03 2.42474e+04 1.79926e+04 1.80762e+02 3.43930e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62376e+04 -1.89245e+03 -2.59236e+05 6.65020e+02 -1.44042e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53901e+04 -8.86523e+04 8.31070e+05 2.96480e+02 -4.15757e+02 Constr. rmsd 2.99557e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24102999 vol min/aver 0.344! load imb.: force 11.9% pme mesh/force 1.091 Step Time 24103000 48206.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43741e+03 2.41389e+04 1.80520e+04 1.84603e+02 3.34754e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59615e+04 -1.83267e+03 -2.58978e+05 6.30811e+02 -1.44058e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53878e+04 -8.86698e+04 8.31253e+05 2.96468e+02 -2.15483e+02 Constr. rmsd 2.91220e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24103999 vol min/aver 0.351! load imb.: force 9.8% pme mesh/force 1.083 Step Time 24104000 48208.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63367e+03 2.42046e+04 1.81013e+04 1.82344e+02 3.35520e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61067e+04 -2.24765e+03 -2.58748e+05 6.05005e+02 -1.43807e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51806e+04 -8.86266e+04 8.31530e+05 2.95358e+02 -6.44529e+01 Constr. rmsd 2.90231e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24104999 vol min/aver 0.350! load imb.: force 9.8% pme mesh/force 1.065 Step Time 24105000 48210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53457e+03 2.45104e+04 1.78360e+04 1.97750e+02 3.39011e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62000e+04 -2.24328e+03 -2.59190e+05 5.94355e+02 -1.44170e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45977e+04 -8.95724e+04 8.31519e+05 2.92238e+02 -1.69198e+02 Constr. rmsd 2.92050e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24105999 vol min/aver 0.366! load imb.: force 8.6% pme mesh/force 1.106 Step Time 24106000 48212.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51513e+03 2.43494e+04 1.78107e+04 2.00689e+02 3.38766e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62023e+04 -1.47116e+03 -2.59230e+05 6.19747e+02 -1.43615e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52640e+04 -8.83513e+04 8.31384e+05 2.95805e+02 2.54451e+02 Constr. rmsd 2.99111e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24106999 vol min/aver 0.352! load imb.: force 12.3% pme mesh/force 1.083 Step Time 24107000 48214.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34216e+03 2.45304e+04 1.80439e+04 2.06280e+02 3.52782e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59644e+04 -2.51636e+03 -2.58369e+05 6.05714e+02 -1.43665e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55432e+04 -8.81213e+04 8.31231e+05 2.97299e+02 2.52265e+02 Constr. rmsd 3.17515e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24107999 vol min/aver 0.339! load imb.: force 10.1% pme mesh/force 1.048 Step Time 24108000 48216.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49660e+03 2.48150e+04 1.78410e+04 2.05776e+02 3.37108e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59331e+04 -1.85888e+03 -2.58762e+05 6.11370e+02 -1.43347e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50128e+04 -8.83345e+04 8.31422e+05 2.94460e+02 1.32343e+01 Constr. rmsd 3.05135e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24108999 vol min/aver 0.331! load imb.: force 12.3% pme mesh/force 1.059 Step Time 24109000 48218.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51757e+03 2.40873e+04 1.79730e+04 2.01567e+02 3.49339e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59585e+04 -2.39050e+03 -2.58399e+05 6.03836e+02 -1.43954e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50212e+04 -8.89331e+04 8.31422e+05 2.94505e+02 1.11856e+02 Constr. rmsd 2.98186e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24109999 vol min/aver 0.327! load imb.: force 14.4% pme mesh/force 1.053 Step Time 24110000 48220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54898e+03 2.45397e+04 1.79039e+04 1.89968e+02 3.49413e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60507e+04 -2.49742e+03 -2.58417e+05 5.78067e+02 -1.43609e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53078e+04 -8.83010e+04 8.31637e+05 2.96039e+02 1.19329e+02 Constr. rmsd 3.09209e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24110999 vol min/aver 0.328! load imb.: force 10.8% pme mesh/force 1.049 Step Time 24111000 48222.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56269e+03 2.44605e+04 1.81698e+04 1.64309e+02 3.40756e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58173e+04 -2.28405e+03 -2.58614e+05 6.08792e+02 -1.43707e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53305e+04 -8.83768e+04 8.31652e+05 2.96160e+02 -2.48624e+02 Constr. rmsd 2.97931e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24111999 vol min/aver 0.348! load imb.: force 11.2% pme mesh/force 1.103 Step Time 24112000 48224.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58899e+03 2.43190e+04 1.77631e+04 1.73389e+02 3.33686e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59845e+04 -2.11118e+03 -2.59461e+05 6.30751e+02 -1.44776e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51622e+04 -8.96136e+04 8.31644e+05 2.95260e+02 4.27516e+00 Constr. rmsd 2.94858e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24112999 vol min/aver 0.353! load imb.: force 8.7% pme mesh/force 1.113 Step Time 24113000 48226.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44707e+03 2.42361e+04 1.78849e+04 2.08032e+02 3.44673e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58609e+04 -2.84937e+03 -2.58030e+05 5.82066e+02 -1.44213e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51945e+04 -8.90189e+04 8.31757e+05 2.95433e+02 2.77351e+02 Constr. rmsd 3.08619e-06 DD step 24113999 vol min/aver 0.329 load imb.: force 8.8% pme mesh/force 1.059 Step Time 24114000 48228.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63740e+03 2.41101e+04 1.79003e+04 1.73333e+02 3.56426e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62771e+04 -2.85352e+03 -2.58471e+05 6.10323e+02 -1.44051e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48960e+04 -8.91552e+04 8.31823e+05 2.93835e+02 4.00907e+02 Constr. rmsd 2.90238e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24114999 vol min/aver 0.314! load imb.: force 9.2% pme mesh/force 1.074 Step Time 24115000 48230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53478e+03 2.40405e+04 1.79123e+04 1.73064e+02 3.53249e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62014e+04 -2.24596e+03 -2.59836e+05 6.20417e+02 -1.45068e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51873e+04 -8.98802e+04 8.31870e+05 2.95394e+02 7.22678e+01 Constr. rmsd 3.01253e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24115999 vol min/aver 0.332! load imb.: force 11.0% pme mesh/force 1.122 Step Time 24116000 48232.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50003e+03 2.39718e+04 1.80634e+04 1.70218e+02 3.46233e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61963e+04 -1.89147e+03 -2.59960e+05 6.08464e+02 -1.44879e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52284e+04 -8.96503e+04 8.31852e+05 2.95614e+02 5.84096e+01 Constr. rmsd 2.95113e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24116999 vol min/aver 0.343! load imb.: force 10.2% pme mesh/force 1.110 Step Time 24117000 48234.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62063e+03 2.43840e+04 1.76954e+04 2.08971e+02 3.49965e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61463e+04 -1.89543e+03 -2.59136e+05 5.97605e+02 -1.43879e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51294e+04 -8.87499e+04 8.31815e+05 2.95084e+02 -1.75293e+02 Constr. rmsd 3.01633e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24117999 vol min/aver 0.341! load imb.: force 9.4% pme mesh/force 1.118 Step Time 24118000 48236.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43419e+03 2.39461e+04 1.80013e+04 2.17374e+02 3.39989e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62202e+04 -2.08662e+03 -2.59683e+05 5.74299e+02 -1.44976e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51215e+04 -8.98549e+04 8.32046e+05 2.95042e+02 5.47081e+02 Constr. rmsd 2.91467e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24118999 vol min/aver 0.336! load imb.: force 9.4% pme mesh/force 1.125 Step Time 24119000 48238.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38528e+03 2.43558e+04 1.79166e+04 1.63608e+02 3.39478e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63831e+04 -2.20155e+03 -2.59093e+05 5.95915e+02 -1.44100e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52040e+04 -8.88955e+04 8.32124e+05 2.95484e+02 3.84567e+02 Constr. rmsd 2.89082e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24119999 vol min/aver 0.337! load imb.: force 10.4% pme mesh/force 1.110 Step Time 24120000 48240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45830e+03 2.42940e+04 1.79212e+04 2.02812e+02 3.33823e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60379e+04 -3.00197e+03 -2.58455e+05 6.18729e+02 -1.44586e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56144e+04 -8.89715e+04 8.32019e+05 2.97680e+02 -5.36919e+02 Constr. rmsd 3.03209e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24120999 vol min/aver 0.338! load imb.: force 8.5% pme mesh/force 1.129 Step Time 24121000 48242.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61054e+03 2.40636e+04 1.77975e+04 2.01629e+02 3.34129e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62710e+04 -2.06988e+03 -2.59551e+05 6.19876e+02 -1.44716e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45248e+04 -9.01908e+04 8.32078e+05 2.91848e+02 -3.31301e+02 Constr. rmsd 3.01839e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24121999 vol min/aver 0.352! load imb.: force 12.7% pme mesh/force 1.084 Step Time 24122000 48244.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37220e+03 2.46533e+04 1.77386e+04 1.65573e+02 3.41328e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59842e+04 -2.26091e+03 -2.58591e+05 5.74418e+02 -1.43950e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53487e+04 -8.86017e+04 8.32181e+05 2.96258e+02 3.04228e+02 Constr. rmsd 3.05159e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24122999 vol min/aver 0.328! load imb.: force 10.4% pme mesh/force 1.096 Step Time 24123000 48246.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49356e+03 2.45169e+04 1.77552e+04 1.82910e+02 3.40473e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62497e+04 -2.34749e+03 -2.59310e+05 6.10100e+02 -1.44444e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51038e+04 -8.93404e+04 8.32339e+05 2.94947e+02 2.73081e+02 Constr. rmsd 2.95943e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24123999 vol min/aver 0.340! load imb.: force 11.3% pme mesh/force 1.052 Step Time 24124000 48248.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49781e+03 2.42370e+04 1.78908e+04 1.52748e+02 3.53502e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62208e+04 -2.17831e+03 -2.58540e+05 6.28536e+02 -1.43555e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57821e+04 -8.77731e+04 8.32192e+05 2.98578e+02 2.32870e+02 Constr. rmsd 3.11192e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24124999 vol min/aver 0.337! load imb.: force 9.7% pme mesh/force 1.108 Step Time 24125000 48250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52887e+03 2.42218e+04 1.81355e+04 1.81872e+02 3.48775e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60658e+04 -1.43184e+03 -2.59881e+05 6.38445e+02 -1.44053e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52957e+04 -8.87570e+04 8.31962e+05 2.95975e+02 -9.76176e+01 Constr. rmsd 3.09698e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24125999 vol min/aver 0.328! load imb.: force 9.7% pme mesh/force 1.104 Step Time 24126000 48252.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37632e+03 2.44855e+04 1.82364e+04 2.24515e+02 3.43460e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63396e+04 -1.95918e+03 -2.59197e+05 6.29614e+02 -1.43429e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54956e+04 -8.79339e+04 8.31889e+05 2.97044e+02 1.74830e+01 Constr. rmsd 3.00621e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24126999 vol min/aver 0.342! load imb.: force 8.9% pme mesh/force 1.066 Step Time 24127000 48254.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46542e+03 2.45849e+04 1.78777e+04 1.83145e+02 3.40815e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60949e+04 -2.45635e+03 -2.58294e+05 6.16114e+02 -1.43520e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59219e+04 -8.75976e+04 8.32007e+05 2.99326e+02 7.22040e+01 Constr. rmsd 3.04046e-06 DD step 24127999 vol min/aver 0.343 load imb.: force 9.4% pme mesh/force 1.102 Step Time 24128000 48256.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56935e+03 2.46622e+04 1.80210e+04 1.90575e+02 3.35844e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60635e+04 -2.42193e+03 -2.58326e+05 6.76550e+02 -1.43206e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58556e+04 -8.73502e+04 8.32136e+05 2.98971e+02 -7.70668e+01 Constr. rmsd 3.15879e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24128999 vol min/aver 0.360! load imb.: force 13.7% pme mesh/force 1.069 Step Time 24129000 48258.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53754e+03 2.47251e+04 1.80251e+04 1.75970e+02 3.38819e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60969e+04 -2.81020e+03 -2.58303e+05 6.24891e+02 -1.43539e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59815e+04 -8.75579e+04 8.32146e+05 2.99645e+02 -4.08148e+02 Constr. rmsd 3.13441e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24129999 vol min/aver 0.328! load imb.: force 13.0% pme mesh/force 1.058 Step Time 24130000 48260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62377e+03 2.44584e+04 1.78893e+04 1.91354e+02 3.45757e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63256e+04 -1.81321e+03 -2.59916e+05 6.49899e+02 -1.44133e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52851e+04 -8.88480e+04 8.32254e+05 2.95917e+02 2.05026e+02 Constr. rmsd 3.12401e-06 DD step 24130999 vol min/aver 0.333 load imb.: force 12.1% pme mesh/force 1.082 Step Time 24131000 48262.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60688e+03 2.45239e+04 1.80767e+04 2.02737e+02 3.33333e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60015e+04 -2.44806e+03 -2.58261e+05 6.57228e+02 -1.43306e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53064e+04 -8.80001e+04 8.32267e+05 2.96031e+02 -5.56885e+02 Constr. rmsd 3.01854e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24131999 vol min/aver 0.357! load imb.: force 8.2% pme mesh/force 1.102 Step Time 24132000 48264.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71880e+03 2.43813e+04 1.78733e+04 2.12230e+02 3.43327e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59749e+04 -2.21065e+03 -2.58626e+05 6.09082e+02 -1.43634e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59569e+04 -8.76768e+04 8.32241e+05 2.99513e+02 2.66471e+01 Constr. rmsd 3.13803e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24132999 vol min/aver 0.357! load imb.: force 9.7% pme mesh/force 1.092 Step Time 24133000 48266.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46612e+03 2.38717e+04 1.79161e+04 1.88589e+02 3.41885e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59887e+04 -2.00458e+03 -2.59533e+05 6.36860e+02 -1.45051e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51227e+04 -8.99279e+04 8.32257e+05 2.95048e+02 1.10312e+02 Constr. rmsd 2.91642e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24133999 vol min/aver 0.349! load imb.: force 22.7% pme mesh/force 1.040 Step Time 24134000 48268.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52072e+03 2.43757e+04 1.80174e+04 2.01280e+02 3.42549e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60839e+04 -2.09253e+03 -2.58684e+05 6.37558e+02 -1.43514e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57119e+04 -8.78022e+04 8.32384e+05 2.98202e+02 2.23825e+02 Constr. rmsd 3.08154e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24134999 vol min/aver 0.331! load imb.: force 9.5% pme mesh/force 1.112 Step Time 24135000 48270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62116e+03 2.45826e+04 1.79140e+04 1.83945e+02 3.28934e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59863e+04 -3.15853e+03 -2.58003e+05 6.81567e+02 -1.43903e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52040e+04 -8.86987e+04 8.32423e+05 2.95484e+02 -4.37221e+02 Constr. rmsd 2.98603e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24135999 vol min/aver 0.337! load imb.: force 12.9% pme mesh/force 1.093 Step Time 24136000 48272.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58843e+03 2.46103e+04 1.79547e+04 1.96136e+02 3.42223e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58824e+04 -3.01200e+03 -2.57809e+05 6.40410e+02 -1.43526e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48897e+04 -8.86365e+04 8.32310e+05 2.93801e+02 -1.33043e+02 Constr. rmsd 2.97453e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24136999 vol min/aver 0.341! load imb.: force 10.2% pme mesh/force 1.094 Step Time 24137000 48274.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58329e+03 2.43808e+04 1.78928e+04 1.84120e+02 3.42073e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61888e+04 -2.55856e+03 -2.58433e+05 6.02754e+02 -1.43738e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53252e+04 -8.84130e+04 8.32345e+05 2.96132e+02 -8.49402e+01 Constr. rmsd 2.87062e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24137999 vol min/aver 0.328! load imb.: force 13.0% pme mesh/force 1.087 Step Time 24138000 48276.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53820e+03 2.39894e+04 1.77509e+04 2.20957e+02 3.47006e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62407e+04 -1.92135e+03 -2.59677e+05 6.82004e+02 -1.44706e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57785e+04 -8.89279e+04 8.32455e+05 2.98558e+02 -2.74644e+01 Constr. rmsd 3.10058e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24138999 vol min/aver 0.364! load imb.: force 10.0% pme mesh/force 1.112 Step Time 24139000 48278.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58621e+03 2.42109e+04 1.77702e+04 1.58341e+02 3.37335e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59567e+04 -2.59606e+03 -2.59140e+05 6.43791e+02 -1.45036e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53520e+04 -8.96842e+04 8.32388e+05 2.96276e+02 -2.25909e+02 Constr. rmsd 3.14174e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24139999 vol min/aver 0.351! load imb.: force 9.7% pme mesh/force 1.111 Step Time 24140000 48280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55405e+03 2.45817e+04 1.78334e+04 2.40201e+02 3.39326e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60535e+04 -2.14125e+03 -2.59228e+05 6.16062e+02 -1.44097e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49468e+04 -8.91504e+04 8.32450e+05 2.94107e+02 1.61501e+02 Constr. rmsd 3.05446e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24140999 vol min/aver 0.360! load imb.: force 9.4% pme mesh/force 1.075 Step Time 24141000 48282.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35756e+03 2.44950e+04 1.78697e+04 1.87338e+02 3.41451e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62172e+04 -2.70757e+03 -2.58515e+05 6.46963e+02 -1.44034e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52563e+04 -8.87776e+04 8.32505e+05 2.95764e+02 4.75287e+01 Constr. rmsd 2.99500e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24141999 vol min/aver 0.324! load imb.: force 17.0% pme mesh/force 1.107 Step Time 24142000 48284.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59424e+03 2.39537e+04 1.78408e+04 1.42162e+02 3.45897e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62724e+04 -1.89632e+03 -2.59119e+05 6.14156e+02 -1.44139e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55348e+04 -8.86037e+04 8.32556e+05 2.97254e+02 4.15811e+02 Constr. rmsd 2.91948e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24142999 vol min/aver 0.339! load imb.: force 13.2% pme mesh/force 1.107 Step Time 24143000 48286.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53222e+03 2.42605e+04 1.78880e+04 1.71156e+02 3.41641e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60313e+04 -2.59505e+03 -2.58158e+05 6.48556e+02 -1.43805e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54834e+04 -8.83220e+04 8.32611e+05 2.96979e+02 2.06054e+01 Constr. rmsd 2.87960e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24143999 vol min/aver 0.340! load imb.: force 12.8% pme mesh/force 1.080 Step Time 24144000 48288.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34842e+03 2.42909e+04 1.79695e+04 1.46079e+02 3.41753e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59842e+04 -1.70274e+03 -2.58826e+05 6.36865e+02 -1.43736e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48701e+04 -8.88656e+04 8.32466e+05 2.93696e+02 5.05522e+02 Constr. rmsd 3.03533e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24144999 vol min/aver 0.334! load imb.: force 8.2% pme mesh/force 1.097 Step Time 24145000 48290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58172e+03 2.41052e+04 1.79676e+04 1.91515e+02 3.39536e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60578e+04 -2.11410e+03 -2.58742e+05 6.28270e+02 -1.43929e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56156e+04 -8.83131e+04 8.32728e+05 2.97687e+02 3.05209e+02 Constr. rmsd 2.97786e-06 DD step 24145999 vol min/aver 0.309 load imb.: force 11.4% pme mesh/force 1.104 Step Time 24146000 48292.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57344e+03 2.44432e+04 1.79576e+04 1.75956e+02 3.47769e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58771e+04 -2.08457e+03 -2.58672e+05 6.17424e+02 -1.43634e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51753e+04 -8.84592e+04 8.32819e+05 2.95330e+02 -1.13352e+02 Constr. rmsd 2.96504e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24146999 vol min/aver 0.305! load imb.: force 8.8% pme mesh/force 1.068 Step Time 24147000 48294.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67322e+03 2.41102e+04 1.80004e+04 1.60027e+02 3.47792e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62562e+04 -2.51070e+03 -2.59056e+05 6.22392e+02 -1.44266e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56832e+04 -8.85831e+04 8.32818e+05 2.98048e+02 -1.42327e+02 Constr. rmsd 3.05332e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24147999 vol min/aver 0.302! load imb.: force 11.2% pme mesh/force 1.098 Step Time 24148000 48296.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45650e+03 2.43869e+04 1.79352e+04 2.03932e+02 3.44818e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61378e+04 -1.36619e+03 -2.60237e+05 6.14273e+02 -1.44421e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47692e+04 -8.96516e+04 8.32783e+05 2.93156e+02 5.95401e+02 Constr. rmsd 2.98191e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24148999 vol min/aver 0.341! load imb.: force 10.8% pme mesh/force 1.041 Step Time 24149000 48298.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32897e+03 2.42757e+04 1.80303e+04 1.58689e+02 3.52446e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60296e+04 -2.22220e+03 -2.59656e+05 6.19114e+02 -1.44912e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50230e+04 -8.98886e+04 8.32911e+05 2.94515e+02 -6.98644e+01 Constr. rmsd 2.97827e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24149999 vol min/aver 0.334! load imb.: force 10.9% pme mesh/force 1.102 Step Time 24150000 48300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60128e+03 2.42281e+04 1.80295e+04 1.87271e+02 3.39687e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59548e+04 -1.72063e+03 -2.59712e+05 6.45099e+02 -1.44390e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51768e+04 -8.92133e+04 8.32921e+05 2.95338e+02 9.50629e+01 Constr. rmsd 2.85081e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24150999 vol min/aver 0.310! load imb.: force 9.0% pme mesh/force 1.098 Step Time 24151000 48302.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40412e+03 2.41873e+04 1.78092e+04 1.81433e+02 3.58818e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62512e+04 -3.09398e+03 -2.57874e+05 6.34278e+02 -1.43912e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55242e+04 -8.83879e+04 8.32884e+05 2.97197e+02 -5.03456e+01 Constr. rmsd 3.00602e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24151999 vol min/aver 0.295! load imb.: force 10.2% pme mesh/force 1.082 Step Time 24152000 48304.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58549e+03 2.41485e+04 1.78373e+04 1.69899e+02 3.39375e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62981e+04 -2.41268e+03 -2.59447e+05 6.20871e+02 -1.44806e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49727e+04 -8.98331e+04 8.32957e+05 2.94245e+02 -6.29302e+02 Constr. rmsd 3.03475e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24152999 vol min/aver 0.313! load imb.: force 12.1% pme mesh/force 1.070 Step Time 24153000 48306.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53608e+03 2.42782e+04 1.77903e+04 1.62811e+02 3.33105e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59835e+04 -2.04827e+03 -2.59740e+05 6.40653e+02 -1.45066e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45631e+04 -9.05024e+04 8.33017e+05 2.92053e+02 -4.50433e+02 Constr. rmsd 2.98504e-06 DD step 24153999 vol min/aver 0.305 load imb.: force 9.7% pme mesh/force 1.084 Step Time 24154000 48308.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31202e+03 2.48376e+04 1.77750e+04 2.31343e+02 3.45578e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59581e+04 -1.78683e+03 -2.60318e+05 6.41464e+02 -1.44894e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49912e+04 -8.99024e+04 8.33211e+05 2.94344e+02 4.57299e+02 Constr. rmsd 3.03894e-06 DD step 24154999 vol min/aver 0.282 load imb.: force 9.9% pme mesh/force 1.069 Step Time 24155000 48310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38262e+03 2.42878e+04 1.78131e+04 2.12086e+02 3.50573e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64150e+04 -1.81362e+03 -2.59416e+05 6.23348e+02 -1.43990e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50068e+04 -8.89835e+04 8.33169e+05 2.94428e+02 3.17663e+02 Constr. rmsd 3.12377e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 24155999 vol min/aver 0.269! load imb.: force 17.7% pme mesh/force 1.037 Step Time 24156000 48312.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49875e+03 2.43861e+04 1.79982e+04 1.70665e+02 3.42021e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60917e+04 -2.43455e+03 -2.58980e+05 6.16463e+02 -1.44232e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53536e+04 -8.88787e+04 8.33253e+05 2.96284e+02 -2.06612e+00 Constr. rmsd 2.93537e-06 DD step 24156999 vol min/aver 0.292 load imb.: force 11.2% pme mesh/force 1.095 Step Time 24157000 48314.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54975e+03 2.43740e+04 1.79255e+04 1.77890e+02 3.45844e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62742e+04 -2.28769e+03 -2.58821e+05 6.74705e+02 -1.43674e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52793e+04 -8.83949e+04 8.33133e+05 2.95887e+02 -3.67258e+02 Constr. rmsd 3.01321e-06 DD step 24157999 vol min/aver 0.314 load imb.: force 10.7% pme mesh/force 1.053 Step Time 24158000 48316.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52260e+03 2.43642e+04 1.79177e+04 1.83704e+02 3.43178e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57170e+04 -2.80993e+03 -2.58440e+05 6.33601e+02 -1.44479e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56322e+04 -8.88471e+04 8.33180e+05 2.97776e+02 2.03628e+02 Constr. rmsd 3.01427e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24158999 vol min/aver 0.325! load imb.: force 12.9% pme mesh/force 1.079 Step Time 24159000 48318.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51016e+03 2.38937e+04 1.78481e+04 1.68038e+02 3.55612e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60248e+04 -1.66259e+03 -2.59740e+05 5.92402e+02 -1.44809e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55977e+04 -8.92112e+04 8.33245e+05 2.97591e+02 5.90645e+01 Constr. rmsd 2.99564e-06 DD step 24159999 vol min/aver 0.309 load imb.: force 9.7% pme mesh/force 1.092 Step Time 24160000 48320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30788e+03 2.41630e+04 1.77238e+04 1.91074e+02 3.51959e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60304e+04 -2.12789e+03 -2.59242e+05 6.68612e+02 -1.44765e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53439e+04 -8.94214e+04 8.33285e+05 2.96232e+02 3.40980e+02 Constr. rmsd 3.02028e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24160999 vol min/aver 0.311! load imb.: force 8.9% pme mesh/force 1.078 Step Time 24161000 48322.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38767e+03 2.41540e+04 1.79734e+04 1.99146e+02 3.48125e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57044e+04 -2.23750e+03 -2.59604e+05 6.97324e+02 -1.45244e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52598e+04 -8.99839e+04 8.33514e+05 2.95782e+02 2.44965e+02 Constr. rmsd 3.01410e-06 DD step 24161999 vol min/aver 0.340 load imb.: force 7.9% pme mesh/force 1.077 Step Time 24162000 48324.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37971e+03 2.42869e+04 1.78257e+04 1.83762e+02 3.48694e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59373e+04 -2.59928e+03 -2.58693e+05 6.11543e+02 -1.44581e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48134e+04 -8.97674e+04 8.33591e+05 2.93393e+02 3.24307e+02 Constr. rmsd 3.00671e-06 DD step 24162999 vol min/aver 0.313 load imb.: force 9.2% pme mesh/force 1.097 Step Time 24163000 48326.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37045e+03 2.41193e+04 1.80108e+04 1.84421e+02 3.50305e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57811e+04 -1.97457e+03 -2.59542e+05 6.47959e+02 -1.44899e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55444e+04 -8.93546e+04 8.33471e+05 2.97306e+02 2.12450e+02 Constr. rmsd 3.04415e-06 DD step 24163999 vol min/aver 0.323 load imb.: force 10.1% pme mesh/force 1.114 Step Time 24164000 48328.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58478e+03 2.44228e+04 1.78488e+04 1.82524e+02 3.41407e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58304e+04 -2.46834e+03 -2.58811e+05 6.62477e+02 -1.44333e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47995e+04 -8.95339e+04 8.33616e+05 2.93319e+02 1.93419e+02 Constr. rmsd 3.03968e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24164999 vol min/aver 0.329! load imb.: force 9.5% pme mesh/force 1.134 Step Time 24165000 48330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45735e+03 2.43029e+04 1.78747e+04 1.76572e+02 3.37986e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58493e+04 -2.65554e+03 -2.58652e+05 6.32826e+02 -1.44634e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52345e+04 -8.93997e+04 8.33596e+05 2.95647e+02 -1.18608e+02 Constr. rmsd 2.85549e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24165999 vol min/aver 0.308! load imb.: force 11.5% pme mesh/force 1.068 Step Time 24166000 48332.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52295e+03 2.43569e+04 1.77973e+04 2.10925e+02 3.43248e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57748e+04 -2.47935e+03 -2.59165e+05 6.53620e+02 -1.44895e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57347e+04 -8.91606e+04 8.33862e+05 2.98324e+02 8.41062e+01 Constr. rmsd 3.13406e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24166999 vol min/aver 0.327! load imb.: force 12.5% pme mesh/force 1.084 Step Time 24167000 48334.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54593e+03 2.42871e+04 1.78608e+04 2.05092e+02 3.39355e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56456e+04 -2.29201e+03 -2.59000e+05 6.18242e+02 -1.44736e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52734e+04 -8.94627e+04 8.33844e+05 2.95855e+02 2.30316e+02 Constr. rmsd 3.13856e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24167999 vol min/aver 0.323! load imb.: force 7.8% pme mesh/force 1.097 Step Time 24168000 48336.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34730e+03 2.46397e+04 1.79237e+04 1.72380e+02 3.40333e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57056e+04 -2.08771e+03 -2.59373e+05 6.42357e+02 -1.44626e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47540e+04 -8.98719e+04 8.33586e+05 2.93075e+02 -3.03755e+01 Constr. rmsd 3.11726e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24168999 vol min/aver 0.324! load imb.: force 8.5% pme mesh/force 1.119 Step Time 24169000 48338.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37246e+03 2.40453e+04 1.77742e+04 1.63095e+02 3.39044e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58328e+04 -2.43350e+03 -2.59496e+05 6.16230e+02 -1.45735e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55451e+04 -9.01897e+04 8.33731e+05 2.97309e+02 -3.89981e+01 Constr. rmsd 3.01543e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24169999 vol min/aver 0.327! load imb.: force 10.1% pme mesh/force 1.116 Step Time 24170000 48340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23001e+03 2.42748e+04 1.77969e+04 2.00469e+02 3.45605e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57756e+04 -2.07240e+03 -2.59754e+05 5.92279e+02 -1.45500e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49980e+04 -9.05019e+04 8.33848e+05 2.94381e+02 3.91969e+02 Constr. rmsd 2.92376e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24170999 vol min/aver 0.324! load imb.: force 9.8% pme mesh/force 1.096 Step Time 24171000 48342.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29299e+03 2.39233e+04 1.79098e+04 1.69245e+02 3.41501e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55550e+04 -2.34583e+03 -2.59319e+05 6.49475e+02 -1.45750e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47259e+04 -9.10244e+04 8.33693e+05 2.92924e+02 1.48894e+02 Constr. rmsd 3.01010e-06 DD step 24171999 vol min/aver 0.334 load imb.: force 14.2% pme mesh/force 1.062 Step Time 24172000 48344.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46567e+03 2.41101e+04 1.78674e+04 1.81032e+02 3.45445e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58021e+04 -1.62527e+03 -2.59917e+05 7.06716e+02 -1.44955e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49783e+04 -8.99766e+04 8.33845e+05 2.94275e+02 9.19320e+01 Constr. rmsd 2.98109e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24172999 vol min/aver 0.340! load imb.: force 9.8% pme mesh/force 1.103 Step Time 24173000 48346.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42357e+03 2.41519e+04 1.77862e+04 1.73881e+02 3.41596e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58835e+04 -2.26078e+03 -2.59130e+05 6.02213e+02 -1.44954e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52844e+04 -8.96692e+04 8.33901e+05 2.95914e+02 -9.83032e+01 Constr. rmsd 3.03676e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24173999 vol min/aver 0.339! load imb.: force 9.2% pme mesh/force 1.062 Step Time 24174000 48348.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50318e+03 2.38281e+04 1.77780e+04 2.27803e+02 3.36033e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60416e+04 -2.58829e+03 -2.59347e+05 5.86832e+02 -1.45609e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52825e+04 -9.03269e+04 8.33800e+05 2.95904e+02 3.10430e+02 Constr. rmsd 2.99846e-06 DD step 24174999 vol min/aver 0.336 load imb.: force 11.2% pme mesh/force 1.050 Step Time 24175000 48350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24740e+03 2.43202e+04 1.76694e+04 1.75759e+02 3.33318e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57805e+04 -1.99348e+03 -2.59616e+05 6.28418e+02 -1.45455e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45902e+04 -9.08648e+04 8.33897e+05 2.92198e+02 2.36411e+02 Constr. rmsd 2.92635e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24175999 vol min/aver 0.344! load imb.: force 9.0% pme mesh/force 1.052 Step Time 24176000 48352.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63716e+03 2.42996e+04 1.79373e+04 1.86990e+02 3.48726e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57934e+04 -2.30660e+03 -2.58954e+05 6.05013e+02 -1.44313e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52584e+04 -8.90551e+04 8.34003e+05 2.95775e+02 -5.11747e+01 Constr. rmsd 2.95175e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24176999 vol min/aver 0.343! load imb.: force 8.3% pme mesh/force 1.055 Step Time 24177000 48354.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54942e+03 2.40701e+04 1.79271e+04 2.56865e+02 3.40988e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58395e+04 -1.86367e+03 -2.60077e+05 6.64170e+02 -1.45224e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57921e+04 -8.94315e+04 8.34053e+05 2.98631e+02 -1.94123e+02 Constr. rmsd 3.03630e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24177999 vol min/aver 0.332! load imb.: force 12.1% pme mesh/force 1.084 Step Time 24178000 48356.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29424e+03 2.40241e+04 1.77911e+04 1.99833e+02 3.38471e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59271e+04 -2.16499e+03 -2.59420e+05 6.00055e+02 -1.45364e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50988e+04 -9.02650e+04 8.34046e+05 2.94921e+02 2.74089e+02 Constr. rmsd 2.97881e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24178999 vol min/aver 0.330! load imb.: force 11.0% pme mesh/force 1.066 Step Time 24179000 48358.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51928e+03 2.45486e+04 1.78163e+04 1.74540e+02 3.42512e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55775e+04 -2.86451e+03 -2.57966e+05 6.19213e+02 -1.44150e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51167e+04 -8.90333e+04 8.33981e+05 2.95016e+02 -2.72687e+02 Constr. rmsd 3.07509e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24179999 vol min/aver 0.325! load imb.: force 9.6% pme mesh/force 1.114 Step Time 24180000 48360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45610e+03 2.43769e+04 1.78984e+04 2.11977e+02 3.41200e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55007e+04 -1.86251e+03 -2.58465e+05 6.03265e+02 -1.43868e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50752e+04 -8.87932e+04 8.34001e+05 2.94794e+02 2.11915e+02 Constr. rmsd 2.95046e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24180999 vol min/aver 0.330! load imb.: force 11.4% pme mesh/force 1.036 Step Time 24181000 48362.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33774e+03 2.39716e+04 1.77537e+04 1.95181e+02 3.29675e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55608e+04 -2.15433e+03 -2.58889e+05 6.12622e+02 -1.45315e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51041e+04 -9.02104e+04 8.33962e+05 2.94949e+02 -1.73833e+02 Constr. rmsd 3.04440e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24181999 vol min/aver 0.330! load imb.: force 11.0% pme mesh/force 1.090 Step Time 24182000 48364.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56912e+03 2.41724e+04 1.78209e+04 1.93154e+02 3.34927e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54783e+04 -2.02452e+03 -2.59237e+05 6.15166e+02 -1.45063e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51685e+04 -8.98945e+04 8.33977e+05 2.95293e+02 -2.45327e+02 Constr. rmsd 3.00685e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24182999 vol min/aver 0.340! load imb.: force 9.8% pme mesh/force 1.095 Step Time 24183000 48366.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38789e+03 2.41558e+04 1.79968e+04 1.99471e+02 3.46828e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56736e+04 -1.99106e+03 -2.58615e+05 6.41617e+02 -1.44083e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54292e+04 -8.86534e+04 8.34017e+05 2.96689e+02 3.71039e+01 Constr. rmsd 2.97970e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24183999 vol min/aver 0.328! load imb.: force 12.2% pme mesh/force 1.055 Step Time 24184000 48368.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37623e+03 2.42534e+04 1.80621e+04 2.11814e+02 3.40161e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55741e+04 -2.87312e+03 -2.58031e+05 6.47464e+02 -1.44378e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56136e+04 -8.87642e+04 8.33999e+05 2.97676e+02 -2.95531e+02 Constr. rmsd 3.07988e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24184999 vol min/aver 0.324! load imb.: force 8.3% pme mesh/force 1.100 Step Time 24185000 48370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54521e+03 2.45164e+04 1.80360e+04 1.87365e+02 3.52536e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56291e+04 -1.95693e+03 -2.59091e+05 6.43272e+02 -1.43965e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55096e+04 -8.84554e+04 8.34155e+05 2.97119e+02 -1.57724e+02 Constr. rmsd 2.94662e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24185999 vol min/aver 0.323! load imb.: force 10.8% pme mesh/force 1.080 Step Time 24186000 48372.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50294e+03 2.40064e+04 1.79241e+04 1.81030e+02 3.43336e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57062e+04 -2.28669e+03 -2.58278e+05 6.17773e+02 -1.44192e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51366e+04 -8.90558e+04 8.34280e+05 2.95123e+02 2.77366e+02 Constr. rmsd 2.97993e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24186999 vol min/aver 0.322! load imb.: force 10.4% pme mesh/force 1.105 Step Time 24187000 48374.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37637e+03 2.42242e+04 1.78767e+04 1.98765e+02 3.53156e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58383e+04 -1.83357e+03 -2.59396e+05 6.43841e+02 -1.44540e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56198e+04 -8.89204e+04 8.34278e+05 2.97709e+02 7.06017e+02 Constr. rmsd 2.96338e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 24187999 vol min/aver 0.326! load imb.: force 12.7% pme mesh/force 1.053 Step Time 24188000 48376.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47936e+03 2.45530e+04 1.79967e+04 1.92079e+02 3.41278e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58412e+04 -2.26863e+03 -2.59398e+05 6.31686e+02 -1.44560e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54280e+04 -8.91316e+04 8.34266e+05 2.96683e+02 -5.29395e+01 Constr. rmsd 2.84202e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24188999 vol min/aver 0.335! load imb.: force 10.4% pme mesh/force 1.042 Step Time 24189000 48378.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52481e+03 2.44541e+04 1.78929e+04 2.13253e+02 3.37818e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59093e+04 -2.27799e+03 -2.58944e+05 6.22388e+02 -1.44227e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54781e+04 -8.87490e+04 8.34282e+05 2.96951e+02 -2.41705e+02 Constr. rmsd 2.92342e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24189999 vol min/aver 0.340! load imb.: force 10.4% pme mesh/force 1.096 Step Time 24190000 48380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28946e+03 2.43448e+04 1.76686e+04 1.84358e+02 3.37539e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57548e+04 -2.58417e+03 -2.58425e+05 6.51925e+02 -1.44740e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54642e+04 -8.92761e+04 8.34260e+05 2.96876e+02 9.89690e+01 Constr. rmsd 3.06576e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24190999 vol min/aver 0.354! load imb.: force 10.7% pme mesh/force 1.097 Step Time 24191000 48382.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60712e+03 2.38768e+04 1.78641e+04 1.82445e+02 3.41349e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59076e+04 -2.61942e+03 -2.58872e+05 6.07291e+02 -1.45033e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46865e+04 -9.03465e+04 8.34472e+05 2.92714e+02 -1.38529e+02 Constr. rmsd 3.00283e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24191999 vol min/aver 0.324! load imb.: force 11.9% pme mesh/force 1.070 Step Time 24192000 48384.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53564e+03 2.40680e+04 1.77849e+04 2.38625e+02 3.45951e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60279e+04 -2.87354e+03 -2.58791e+05 6.08074e+02 -1.44942e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52538e+04 -8.96884e+04 8.34578e+05 2.95750e+02 -1.80173e+02 Constr. rmsd 2.93366e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24192999 vol min/aver 0.321! load imb.: force 11.8% pme mesh/force 1.077 Step Time 24193000 48386.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62955e+03 2.39621e+04 1.77583e+04 1.96860e+02 3.38191e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58278e+04 -2.28790e+03 -2.58577e+05 6.14984e+02 -1.44493e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59265e+04 -8.85666e+04 8.34560e+05 2.99351e+02 -6.23698e+02 Constr. rmsd 3.22574e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24193999 vol min/aver 0.347! load imb.: force 10.3% pme mesh/force 1.055 Step Time 24194000 48388.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52558e+03 2.44703e+04 1.78472e+04 1.99829e+02 3.55097e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58263e+04 -2.41859e+03 -2.58402e+05 6.12998e+02 -1.43788e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48103e+04 -8.89776e+04 8.34648e+05 2.93376e+02 -9.35202e+01 Constr. rmsd 2.92610e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24194999 vol min/aver 0.351! load imb.: force 9.6% pme mesh/force 1.091 Step Time 24195000 48390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44361e+03 2.46601e+04 1.79012e+04 1.94432e+02 3.46635e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59241e+04 -2.12967e+03 -2.58929e+05 6.00438e+02 -1.43868e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58880e+04 -8.79803e+04 8.34747e+05 2.99145e+02 2.53477e+02 Constr. rmsd 2.96087e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24195999 vol min/aver 0.333! load imb.: force 8.9% pme mesh/force 1.075 Step Time 24196000 48392.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43330e+03 2.43686e+04 1.79619e+04 2.01238e+02 3.51249e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58456e+04 -2.48415e+03 -2.58006e+05 6.18052e+02 -1.43549e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57057e+04 -8.78432e+04 8.34807e+05 2.98169e+02 1.79277e+02 Constr. rmsd 2.96804e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24196999 vol min/aver 0.324! load imb.: force 10.2% pme mesh/force 1.055 Step Time 24197000 48394.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51305e+03 2.42438e+04 1.79791e+04 1.58150e+02 3.50202e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57734e+04 -1.54466e+03 -2.59718e+05 6.15423e+02 -1.44477e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56233e+04 -8.88539e+04 8.34765e+05 2.97728e+02 2.96800e+01 Constr. rmsd 2.83788e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24197999 vol min/aver 0.328! load imb.: force 9.4% pme mesh/force 1.069 Step Time 24198000 48396.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33674e+03 2.42791e+04 1.77865e+04 1.67611e+02 3.46241e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60614e+04 -2.35327e+03 -2.58682e+05 6.26212e+02 -1.44316e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51699e+04 -8.91458e+04 8.34855e+05 2.95301e+02 1.08518e+02 Constr. rmsd 3.05898e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24198999 vol min/aver 0.327! load imb.: force 8.2% pme mesh/force 1.068 Step Time 24199000 48398.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67184e+03 2.46309e+04 1.80968e+04 2.00722e+02 3.43810e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59132e+04 -1.96744e+03 -2.59598e+05 6.04774e+02 -1.44009e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55882e+04 -8.84213e+04 8.34895e+05 2.97540e+02 2.53926e+02 Constr. rmsd 3.12736e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 24199999 vol min/aver 0.339! load imb.: force 11.0% pme mesh/force 1.068 Step Time 24200000 48400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48173e+03 2.41999e+04 1.79590e+04 1.78667e+02 3.45294e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60976e+04 -2.70648e+03 -2.58362e+05 6.51325e+02 -1.44047e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51085e+04 -8.89383e+04 8.34807e+05 2.94973e+02 -7.67699e+01 Constr. rmsd 3.13547e-06 DD step 24200999 vol min/aver 0.325 load imb.: force 9.4% pme mesh/force 1.101 Step Time 24201000 48402.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36092e+03 2.44537e+04 1.81587e+04 2.21216e+02 3.56923e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61342e+04 -1.92948e+03 -2.59304e+05 5.79685e+02 -1.43755e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52831e+04 -8.84723e+04 8.34847e+05 2.95907e+02 3.93821e+02 Constr. rmsd 3.08069e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24201999 vol min/aver 0.328! load imb.: force 12.0% pme mesh/force 1.089 Step Time 24202000 48404.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50256e+03 2.47674e+04 1.80881e+04 1.69203e+02 3.39789e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57911e+04 -1.86830e+03 -2.58510e+05 6.08285e+02 -1.43054e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56791e+04 -8.73750e+04 8.34781e+05 2.98026e+02 7.77864e+01 Constr. rmsd 3.28439e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24202999 vol min/aver 0.325! load imb.: force 11.9% pme mesh/force 1.042 Step Time 24203000 48406.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49731e+03 2.42112e+04 1.78760e+04 1.62095e+02 3.43551e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60422e+04 -2.13041e+03 -2.58598e+05 6.75247e+02 -1.43829e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58719e+04 -8.79572e+04 8.34726e+05 2.99059e+02 1.95659e+02 Constr. rmsd 2.95875e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24203999 vol min/aver 0.338! load imb.: force 8.7% pme mesh/force 1.064 Step Time 24204000 48408.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64157e+03 2.43608e+04 1.79008e+04 2.07887e+02 3.38474e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61382e+04 -2.09835e+03 -2.58476e+05 5.97346e+02 -1.43343e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56102e+04 -8.77329e+04 8.34582e+05 2.97658e+02 -2.72524e+02 Constr. rmsd 2.93380e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24204999 vol min/aver 0.342! load imb.: force 10.7% pme mesh/force 1.098 Step Time 24205000 48410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43437e+03 2.44238e+04 1.78790e+04 2.26733e+02 3.50805e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59542e+04 -1.94395e+03 -2.58777e+05 6.30495e+02 -1.43665e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56025e+04 -8.80622e+04 8.34580e+05 2.97616e+02 2.49459e+02 Constr. rmsd 2.99515e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24205999 vol min/aver 0.332! load imb.: force 8.4% pme mesh/force 1.106 Step Time 24206000 48412.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52543e+03 2.47570e+04 1.77846e+04 1.86355e+02 3.25965e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58853e+04 -1.83995e+03 -2.58542e+05 6.22645e+02 -1.43361e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55569e+04 -8.78041e+04 8.34649e+05 2.97372e+02 -4.25670e+02 Constr. rmsd 3.16231e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24206999 vol min/aver 0.343! load imb.: force 9.3% pme mesh/force 1.085 Step Time 24207000 48414.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44456e+03 2.44417e+04 1.77491e+04 1.93116e+02 3.43917e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60626e+04 -2.10732e+03 -2.58300e+05 6.26291e+02 -1.43450e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61579e+04 -8.72924e+04 8.34731e+05 3.00589e+02 4.13524e+01 Constr. rmsd 3.12009e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24207999 vol min/aver 0.332! load imb.: force 13.5% pme mesh/force 1.086 Step Time 24208000 48416.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48469e+03 2.45668e+04 1.78787e+04 2.05969e+02 3.42821e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62116e+04 -2.50296e+03 -2.58057e+05 6.79413e+02 -1.43105e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60291e+04 -8.70758e+04 8.34892e+05 2.99900e+02 -1.26691e+02 Constr. rmsd 3.04410e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24208999 vol min/aver 0.351! load imb.: force 10.2% pme mesh/force 1.105 Step Time 24209000 48418.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45086e+03 2.43344e+04 1.79707e+04 1.89036e+02 3.48905e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61967e+04 -1.59449e+03 -2.59139e+05 6.40770e+02 -1.43462e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53978e+04 -8.80642e+04 8.34950e+05 2.96521e+02 3.89720e+02 Constr. rmsd 3.16660e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24209999 vol min/aver 0.338! load imb.: force 20.2% pme mesh/force 1.026 Step Time 24210000 48420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33412e+03 2.46861e+04 1.79052e+04 1.96255e+02 3.47906e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61020e+04 -1.90862e+03 -2.58697e+05 6.16522e+02 -1.43287e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50551e+04 -8.82315e+04 8.34956e+05 2.94687e+02 3.97994e+02 Constr. rmsd 2.97187e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24210999 vol min/aver 0.349! load imb.: force 9.8% pme mesh/force 1.079 Step Time 24211000 48422.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53604e+03 2.42880e+04 1.78920e+04 2.02043e+02 3.49472e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60964e+04 -1.78685e+03 -2.59834e+05 6.52380e+02 -1.44459e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50614e+04 -8.93980e+04 8.34948e+05 2.94720e+02 1.30749e+02 Constr. rmsd 2.88334e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24211999 vol min/aver 0.335! load imb.: force 10.5% pme mesh/force 1.096 Step Time 24212000 48424.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48020e+03 2.38829e+04 1.78584e+04 2.00670e+02 3.42558e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59615e+04 -2.01093e+03 -2.58691e+05 5.93240e+02 -1.44299e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52092e+04 -8.90900e+04 8.34907e+05 2.95512e+02 9.74658e+01 Constr. rmsd 3.12800e-06 DD step 24212999 vol min/aver 0.354 load imb.: force 10.4% pme mesh/force 1.075 Step Time 24213000 48426.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45226e+03 2.38386e+04 1.79731e+04 1.94134e+02 3.45672e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61517e+04 -2.04879e+03 -2.59167e+05 6.28126e+02 -1.44521e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52298e+04 -8.92910e+04 8.35033e+05 2.95622e+02 5.34356e+01 Constr. rmsd 3.10608e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24213999 vol min/aver 0.337! load imb.: force 10.7% pme mesh/force 1.062 Step Time 24214000 48428.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59324e+03 2.46897e+04 1.78494e+04 1.90968e+02 3.34744e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58237e+04 -1.26506e+03 -2.59547e+05 6.52516e+02 -1.43665e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50441e+04 -8.86205e+04 8.35200e+05 2.94628e+02 -1.71846e+02 Constr. rmsd 3.07132e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24214999 vol min/aver 0.335! load imb.: force 11.4% pme mesh/force 1.050 Step Time 24215000 48430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54939e+03 2.41907e+04 1.79243e+04 1.87514e+02 3.38855e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61657e+04 -1.67398e+03 -2.59374e+05 6.16234e+02 -1.44026e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58130e+04 -8.82127e+04 8.35025e+05 2.98743e+02 4.64639e+02 Constr. rmsd 3.04862e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24215999 vol min/aver 0.334! load imb.: force 13.1% pme mesh/force 1.055 Step Time 24216000 48432.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60805e+03 2.42463e+04 1.78699e+04 1.86459e+02 3.34723e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58624e+04 -2.46051e+03 -2.58596e+05 6.07827e+02 -1.44328e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51981e+04 -8.91302e+04 8.35218e+05 2.95452e+02 -1.27206e+02 Constr. rmsd 2.97081e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24216999 vol min/aver 0.359! load imb.: force 8.5% pme mesh/force 1.085 Step Time 24217000 48434.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43133e+03 2.42913e+04 1.77931e+04 2.21993e+02 3.40919e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61162e+04 -2.07225e+03 -2.59242e+05 6.28754e+02 -1.44422e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58232e+04 -8.85987e+04 8.35295e+05 2.98798e+02 3.85128e+01 Constr. rmsd 3.04548e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24217999 vol min/aver 0.332! load imb.: force 10.5% pme mesh/force 1.023 Step Time 24218000 48436.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47626e+03 2.42010e+04 1.80244e+04 1.96455e+02 3.53329e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57398e+04 -1.86773e+03 -2.59451e+05 6.47974e+02 -1.44500e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54996e+04 -8.90004e+04 8.35275e+05 2.97065e+02 6.55587e+01 Constr. rmsd 2.97270e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24218999 vol min/aver 0.349! load imb.: force 9.8% pme mesh/force 1.102 Step Time 24219000 48438.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43988e+03 2.43119e+04 1.78945e+04 1.71396e+02 3.48379e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58697e+04 -2.28610e+03 -2.58808e+05 6.53685e+02 -1.44269e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48978e+04 -8.93710e+04 8.35358e+05 2.93845e+02 -6.78896e+01 Constr. rmsd 2.94470e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24219999 vol min/aver 0.333! load imb.: force 12.2% pme mesh/force 1.037 Step Time 24220000 48440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45603e+03 2.45583e+04 1.79011e+04 1.89882e+02 3.43077e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56197e+04 -2.54770e+03 -2.59124e+05 6.16180e+02 -1.44900e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50534e+04 -8.98462e+04 8.35421e+05 2.94677e+02 2.91899e+02 Constr. rmsd 3.13472e-06 DD step 24220999 vol min/aver 0.335 load imb.: force 9.7% pme mesh/force 1.076 Step Time 24221000 48442.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49717e+03 2.43806e+04 1.79859e+04 1.98987e+02 3.34898e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59038e+04 -2.44489e+03 -2.58828e+05 6.17822e+02 -1.44340e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54642e+04 -8.88757e+04 8.35434e+05 2.96876e+02 1.58961e+02 Constr. rmsd 2.99540e-06 DD step 24221999 vol min/aver 0.347 load imb.: force 11.6% pme mesh/force 1.054 Step Time 24222000 48444.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48694e+03 2.44438e+04 1.80165e+04 1.71577e+02 3.39674e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60225e+04 -2.24433e+03 -2.59209e+05 6.28044e+02 -1.44287e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50782e+04 -8.92092e+04 8.35560e+05 2.94810e+02 -1.61681e+02 Constr. rmsd 3.01065e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24222999 vol min/aver 0.346! load imb.: force 11.0% pme mesh/force 1.058 Step Time 24223000 48446.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57383e+03 2.42134e+04 1.80766e+04 1.96770e+02 3.40368e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59523e+04 -2.74124e+03 -2.58340e+05 6.22194e+02 -1.44042e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54932e+04 -8.85489e+04 8.35659e+05 2.97031e+02 1.56824e+00 Constr. rmsd 2.88918e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24223999 vol min/aver 0.332! load imb.: force 9.8% pme mesh/force 1.103 Step Time 24224000 48448.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56122e+03 2.42619e+04 1.80330e+04 1.89954e+02 3.41814e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58352e+04 -2.22999e+03 -2.59197e+05 6.40548e+02 -1.44487e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49837e+04 -8.95032e+04 8.35812e+05 2.94304e+02 1.83556e+02 Constr. rmsd 2.93944e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24224999 vol min/aver 0.347! load imb.: force 10.1% pme mesh/force 1.069 Step Time 24225000 48450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37833e+03 2.41411e+04 1.79772e+04 1.46785e+02 3.51098e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59065e+04 -2.32624e+03 -2.59578e+05 6.18949e+02 -1.45224e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50226e+04 -9.02015e+04 8.35682e+05 2.94513e+02 2.21609e+02 Constr. rmsd 3.01559e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24225999 vol min/aver 0.326! load imb.: force 9.9% pme mesh/force 1.075 Step Time 24226000 48452.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35254e+03 2.42289e+04 1.77524e+04 1.74199e+02 3.35801e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59680e+04 -2.44710e+03 -2.58453e+05 6.24508e+02 -1.44441e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48184e+04 -8.96230e+04 8.35595e+05 2.93419e+02 -1.72916e+02 Constr. rmsd 3.01719e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24226999 vol min/aver 0.328! load imb.: force 15.5% pme mesh/force 1.117 Step Time 24227000 48454.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48885e+03 2.46158e+04 1.78440e+04 1.88352e+02 3.43788e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58004e+04 -2.09062e+03 -2.58709e+05 6.10088e+02 -1.43815e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52483e+04 -8.85662e+04 8.35684e+05 2.95721e+02 -3.20614e+01 Constr. rmsd 2.98871e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24227999 vol min/aver 0.294! load imb.: force 14.7% pme mesh/force 1.066 Step Time 24228000 48456.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43302e+03 2.43646e+04 1.78634e+04 1.72033e+02 3.51895e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57807e+04 -2.67117e+03 -2.58519e+05 6.46650e+02 -1.44411e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62583e+04 -8.81523e+04 8.35841e+05 3.01127e+02 1.16754e+02 Constr. rmsd 3.12923e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24228999 vol min/aver 0.308! load imb.: force 10.9% pme mesh/force 1.099 Step Time 24229000 48458.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44928e+03 2.42694e+04 1.77895e+04 1.89361e+02 3.48588e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58750e+04 -2.44528e+03 -2.58702e+05 6.10826e+02 -1.44478e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57213e+04 -8.87562e+04 8.35791e+05 2.98253e+02 2.86210e+02 Constr. rmsd 3.07587e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24229999 vol min/aver 0.302! load imb.: force 9.0% pme mesh/force 1.089 Step Time 24230000 48460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64431e+03 2.43755e+04 1.80236e+04 1.83642e+02 3.41144e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55535e+04 -2.13664e+03 -2.59021e+05 6.36246e+02 -1.44329e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47733e+04 -8.95559e+04 8.35941e+05 2.93178e+02 3.53948e+01 Constr. rmsd 2.96148e-06 DD step 24230999 vol min/aver 0.325 load imb.: force 10.8% pme mesh/force 1.080 Step Time 24231000 48462.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37970e+03 2.43017e+04 1.82420e+04 2.22133e+02 3.49064e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58183e+04 -1.87639e+03 -2.58656e+05 6.44076e+02 -1.43434e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52329e+04 -8.82009e+04 8.35958e+05 2.95638e+02 2.79088e+02 Constr. rmsd 2.95896e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24231999 vol min/aver 0.317! load imb.: force 11.1% pme mesh/force 1.071 Step Time 24232000 48464.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53950e+03 2.44047e+04 1.80487e+04 1.58645e+02 3.41801e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55920e+04 -2.28891e+03 -2.58584e+05 6.00658e+02 -1.44110e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54646e+04 -8.86458e+04 8.35969e+05 2.96878e+02 -1.54244e+02 Constr. rmsd 3.04512e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24232999 vol min/aver 0.325! load imb.: force 13.9% pme mesh/force 1.084 Step Time 24233000 48466.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52236e+03 2.44334e+04 1.78263e+04 2.02611e+02 3.42520e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58248e+04 -2.86357e+03 -2.58357e+05 6.44095e+02 -1.44342e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52538e+04 -8.90884e+04 8.35989e+05 2.95750e+02 -1.56067e+02 Constr. rmsd 2.91861e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24233999 vol min/aver 0.328! load imb.: force 10.7% pme mesh/force 1.068 Step Time 24234000 48468.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33595e+03 2.41251e+04 1.80641e+04 1.46365e+02 3.57293e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59939e+04 -2.75467e+03 -2.58463e+05 6.14486e+02 -1.44364e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47926e+04 -8.95719e+04 8.36017e+05 2.93282e+02 -1.04266e+02 Constr. rmsd 2.93078e-06 DD step 24234999 vol min/aver 0.338 load imb.: force 8.9% pme mesh/force 1.079 Step Time 24235000 48470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47818e+03 2.46612e+04 1.78993e+04 2.04982e+02 3.37707e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57226e+04 -1.86903e+03 -2.59317e+05 5.99364e+02 -1.44244e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55686e+04 -8.86749e+04 8.36061e+05 2.97435e+02 8.66319e+01 Constr. rmsd 3.00802e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24235999 vol min/aver 0.348! load imb.: force 7.4% pme mesh/force 1.079 Step Time 24236000 48472.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44735e+03 2.43086e+04 1.78045e+04 1.86578e+02 3.41777e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56687e+04 -2.09176e+03 -2.59104e+05 6.41269e+02 -1.44721e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58343e+04 -8.88864e+04 8.36109e+05 2.98857e+02 2.56593e+02 Constr. rmsd 3.01828e-06 DD step 24236999 vol min/aver 0.331 load imb.: force 8.0% pme mesh/force 1.094 Step Time 24237000 48474.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36162e+03 2.43612e+04 1.79338e+04 2.02788e+02 3.43771e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56914e+04 -2.14764e+03 -2.58569e+05 6.33834e+02 -1.44094e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52863e+04 -8.88077e+04 8.36097e+05 2.95924e+02 1.93267e+02 Constr. rmsd 2.96290e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24237999 vol min/aver 0.305! load imb.: force 12.1% pme mesh/force 1.083 Step Time 24238000 48476.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49705e+03 2.43517e+04 1.79438e+04 1.53036e+02 3.43778e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56953e+04 -1.40743e+03 -2.59911e+05 6.55878e+02 -1.44584e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50617e+04 -8.95225e+04 8.36190e+05 2.94722e+02 1.29028e+01 Constr. rmsd 3.00938e-06 DD step 24238999 vol min/aver 0.314 load imb.: force 9.6% pme mesh/force 1.084 Step Time 24239000 48478.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52015e+03 2.42669e+04 1.79835e+04 1.99876e+02 3.44278e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55461e+04 -2.56403e+03 -2.58066e+05 6.38803e+02 -1.44032e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50025e+04 -8.90291e+04 8.36275e+05 2.94405e+02 2.40113e+02 Constr. rmsd 3.03988e-06 DD step 24239999 vol min/aver 0.314 load imb.: force 11.2% pme mesh/force 1.136 Step Time 24240000 48480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56656e+03 2.43722e+04 1.80059e+04 1.90094e+02 3.40050e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57938e+04 -2.29070e+03 -2.58753e+05 5.97457e+02 -1.44117e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58029e+04 -8.83145e+04 8.36325e+05 2.98689e+02 -2.66869e+02 Constr. rmsd 2.86485e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24240999 vol min/aver 0.314! load imb.: force 13.8% pme mesh/force 1.068 Step Time 24241000 48482.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40668e+03 2.43189e+04 1.78607e+04 1.95960e+02 3.44448e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57838e+04 -1.81732e+03 -2.59407e+05 6.51960e+02 -1.44562e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56999e+04 -8.88623e+04 8.36274e+05 2.98138e+02 -1.43482e+02 Constr. rmsd 3.12295e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24241999 vol min/aver 0.331! load imb.: force 23.7% pme mesh/force 1.031 Step Time 24242000 48484.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47022e+03 2.41381e+04 1.79097e+04 1.84658e+02 3.44870e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56146e+04 -1.67973e+03 -2.59521e+05 5.96595e+02 -1.44838e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56806e+04 -8.91575e+04 8.36210e+05 2.98035e+02 -6.56794e+01 Constr. rmsd 2.84078e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24242999 vol min/aver 0.335! load imb.: force 9.3% pme mesh/force 1.117 Step Time 24243000 48486.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50502e+03 2.38893e+04 1.79608e+04 1.58506e+02 3.49052e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59081e+04 -2.40544e+03 -2.59581e+05 6.22909e+02 -1.45452e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51023e+04 -9.03493e+04 8.36300e+05 2.94939e+02 -2.63221e+02 Constr. rmsd 2.92278e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24243999 vol min/aver 0.319! load imb.: force 7.3% pme mesh/force 1.126 Step Time 24244000 48488.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53683e+03 2.43146e+04 1.78658e+04 1.78995e+02 3.39575e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60958e+04 -2.46540e+03 -2.58851e+05 5.91764e+02 -1.44337e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57006e+04 -8.86361e+04 8.36339e+05 2.98141e+02 -1.11202e+02 Constr. rmsd 2.98752e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24244999 vol min/aver 0.310! load imb.: force 11.0% pme mesh/force 1.117 Step Time 24245000 48490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56677e+03 2.46489e+04 1.78497e+04 1.73815e+02 3.46097e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60208e+04 -2.34243e+03 -2.59171e+05 6.02366e+02 -1.44190e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60721e+04 -8.81179e+04 8.36437e+05 3.00130e+02 -3.42718e+02 Constr. rmsd 2.98486e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24245999 vol min/aver 0.321! load imb.: force 9.3% pme mesh/force 1.102 Step Time 24246000 48492.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55676e+03 2.46565e+04 1.79087e+04 2.26761e+02 3.38227e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58480e+04 -1.79183e+03 -2.59493e+05 5.91762e+02 -1.44114e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50340e+04 -8.90798e+04 8.36553e+05 2.94573e+02 3.54680e+01 Constr. rmsd 2.89924e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24246999 vol min/aver 0.315! load imb.: force 9.4% pme mesh/force 1.113 Step Time 24247000 48494.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67016e+03 2.42455e+04 1.78479e+04 2.52108e+02 3.44181e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60293e+04 -2.07047e+03 -2.58890e+05 6.18507e+02 -1.43855e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52921e+04 -8.85631e+04 8.36599e+05 2.95955e+02 8.06072e+01 Constr. rmsd 3.07418e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24247999 vol min/aver 0.341! load imb.: force 10.9% pme mesh/force 1.086 Step Time 24248000 48496.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59343e+03 2.40097e+04 1.79925e+04 1.64080e+02 3.35975e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60236e+04 -1.97084e+03 -2.58867e+05 6.42995e+02 -1.44051e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49072e+04 -8.91442e+04 8.36508e+05 2.93895e+02 1.66157e+02 Constr. rmsd 2.92451e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24248999 vol min/aver 0.354! load imb.: force 8.9% pme mesh/force 1.124 Step Time 24249000 48498.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60398e+03 2.44506e+04 1.77764e+04 1.68523e+02 3.46718e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60307e+04 -2.81575e+03 -2.58536e+05 6.48878e+02 -1.44206e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55650e+04 -8.86410e+04 8.36550e+05 2.97416e+02 -7.13461e+00 Constr. rmsd 2.94882e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24249999 vol min/aver 0.362! load imb.: force 10.4% pme mesh/force 1.070 Step Time 24250000 48500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62709e+03 2.47068e+04 1.76959e+04 1.85101e+02 3.27450e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59463e+04 -1.92825e+03 -2.59146e+05 6.22164e+02 -1.44017e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54778e+04 -8.85389e+04 8.36441e+05 2.96949e+02 -3.10205e+02 Constr. rmsd 2.97582e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24250999 vol min/aver 0.345! load imb.: force 9.6% pme mesh/force 1.110 Step Time 24251000 48502.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54602e+03 2.45182e+04 1.78933e+04 1.87694e+02 3.41323e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59371e+04 -1.94392e+03 -2.58676e+05 6.63385e+02 -1.43461e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55901e+04 -8.78712e+04 8.36482e+05 2.97550e+02 -3.24076e+02 Constr. rmsd 3.11758e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24251999 vol min/aver 0.349! load imb.: force 13.3% pme mesh/force 1.094 Step Time 24252000 48504.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32011e+03 2.40280e+04 1.77520e+04 1.93323e+02 3.42606e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60815e+04 -1.77283e+03 -2.59421e+05 6.31636e+02 -1.44762e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60126e+04 -8.87489e+04 8.36536e+05 2.99812e+02 1.80333e+02 Constr. rmsd 3.02847e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24252999 vol min/aver 0.338! load imb.: force 13.2% pme mesh/force 1.087 Step Time 24253000 48506.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45734e+03 2.46917e+04 1.79652e+04 1.69037e+02 3.47970e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58911e+04 -2.27284e+03 -2.58318e+05 6.34438e+02 -1.43302e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58137e+04 -8.74887e+04 8.36556e+05 2.98747e+02 4.81982e+02 Constr. rmsd 2.99946e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24253999 vol min/aver 0.332! load imb.: force 10.0% pme mesh/force 1.077 Step Time 24254000 48508.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59158e+03 2.42976e+04 1.79493e+04 2.03606e+02 3.49094e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58083e+04 -2.31019e+03 -2.58377e+05 6.20708e+02 -1.43726e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60815e+04 -8.76441e+04 8.36744e+05 3.00180e+02 2.15796e+02 Constr. rmsd 3.09018e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24254999 vol min/aver 0.332! load imb.: force 11.2% pme mesh/force 1.073 Step Time 24255000 48510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52276e+03 2.44615e+04 1.79456e+04 2.15721e+02 3.34984e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57464e+04 -2.24769e+03 -2.58612e+05 6.27288e+02 -1.43991e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46522e+04 -8.93383e+04 8.36666e+05 2.92530e+02 -4.60837e+02 Constr. rmsd 2.93238e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24255999 vol min/aver 0.340! load imb.: force 10.9% pme mesh/force 1.103 Step Time 24256000 48512.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49890e+03 2.45684e+04 1.76704e+04 1.78327e+02 3.41374e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58024e+04 -2.59042e+03 -2.58987e+05 6.34141e+02 -1.44811e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45802e+04 -9.02307e+04 8.36726e+05 2.92145e+02 -6.68698e+02 Constr. rmsd 2.75391e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24256999 vol min/aver 0.310! load imb.: force 12.6% pme mesh/force 1.050 Step Time 24257000 48514.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54193e+03 2.43246e+04 1.78347e+04 1.78017e+02 3.36235e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57127e+04 -2.80080e+03 -2.58210e+05 5.55797e+02 -1.44501e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54979e+04 -8.90032e+04 8.36900e+05 2.97057e+02 -3.32574e+02 Constr. rmsd 3.18119e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24257999 vol min/aver 0.324! load imb.: force 12.3% pme mesh/force 1.026 Step Time 24258000 48516.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53728e+03 2.45225e+04 1.79863e+04 2.13312e+02 3.43631e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55428e+04 -1.84128e+03 -2.59631e+05 5.88139e+02 -1.44646e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46500e+04 -8.99958e+04 8.36992e+05 2.92518e+02 -1.98073e+02 Constr. rmsd 2.87599e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24258999 vol min/aver 0.319! load imb.: force 15.5% pme mesh/force 1.060 Step Time 24259000 48518.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44517e+03 2.44607e+04 1.79636e+04 2.22467e+02 3.50260e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56085e+04 -2.67059e+03 -2.58181e+05 5.94443e+02 -1.44054e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54187e+04 -8.86356e+04 8.36996e+05 2.96633e+02 4.19005e+02 Constr. rmsd 3.10582e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24259999 vol min/aver 0.335! load imb.: force 10.2% pme mesh/force 1.051 Step Time 24260000 48520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52001e+03 2.46969e+04 1.80444e+04 2.13434e+02 3.51135e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55285e+04 -1.79390e+03 -2.59502e+05 5.95930e+02 -1.44186e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47606e+04 -8.94251e+04 8.37074e+05 2.93110e+02 -9.17810e+01 Constr. rmsd 2.94478e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24260999 vol min/aver 0.337! load imb.: force 10.5% pme mesh/force 1.045 Step Time 24261000 48522.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54595e+03 2.42301e+04 1.80110e+04 2.02233e+02 3.52873e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56062e+04 -2.81382e+03 -2.58612e+05 6.14232e+02 -1.44688e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53708e+04 -8.93169e+04 8.37104e+05 2.96376e+02 -5.60436e+01 Constr. rmsd 3.10963e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24261999 vol min/aver 0.336! load imb.: force 9.1% pme mesh/force 1.084 Step Time 24262000 48524.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53503e+03 2.41974e+04 1.79125e+04 2.04055e+02 3.39718e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56247e+04 -2.44425e+03 -2.59267e+05 6.37165e+02 -1.45203e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54442e+04 -8.97588e+04 8.37196e+05 2.96769e+02 -4.54208e+00 Constr. rmsd 3.07570e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24262999 vol min/aver 0.340! load imb.: force 12.3% pme mesh/force 1.066 Step Time 24263000 48526.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51326e+03 2.47428e+04 1.79144e+04 1.88316e+02 3.39489e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56041e+04 -2.23814e+03 -2.59159e+05 5.93163e+02 -1.44446e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54075e+04 -8.90385e+04 8.37370e+05 2.96573e+02 -3.77981e+02 Constr. rmsd 2.87120e-06 DD step 24263999 vol min/aver 0.338 load imb.: force 11.1% pme mesh/force 1.063 Step Time 24264000 48528.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39199e+03 2.45405e+04 1.77513e+04 1.92673e+02 3.35881e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55015e+04 -2.75222e+03 -2.58423e+05 6.28090e+02 -1.44810e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54976e+04 -8.93125e+04 8.37273e+05 2.97055e+02 -2.86341e+02 Constr. rmsd 3.01288e-06 DD step 24264999 vol min/aver 0.338 load imb.: force 11.1% pme mesh/force 1.091 Step Time 24265000 48530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29306e+03 2.45950e+04 1.79225e+04 1.44391e+02 3.37174e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54892e+04 -2.39202e+03 -2.59138e+05 6.19701e+02 -1.45094e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50917e+04 -9.00024e+04 8.37262e+05 2.94883e+02 -2.58632e+02 Constr. rmsd 2.93697e-06 DD step 24265999 vol min/aver 0.339 load imb.: force 8.6% pme mesh/force 1.086 Step Time 24266000 48532.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51838e+03 2.44010e+04 1.76935e+04 1.97011e+02 3.45814e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53590e+04 -1.71353e+03 -2.59675e+05 5.90855e+02 -1.45170e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48106e+04 -9.03598e+04 8.37265e+05 2.93378e+02 3.07244e+02 Constr. rmsd 2.94102e-06 DD step 24266999 vol min/aver 0.329 load imb.: force 10.0% pme mesh/force 1.062 Step Time 24267000 48534.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42344e+03 2.46175e+04 1.81021e+04 2.00965e+02 3.58131e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55641e+04 -2.56458e+03 -2.58310e+05 6.39104e+02 -1.43746e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50026e+04 -8.87435e+04 8.37375e+05 2.94405e+02 2.28510e+02 Constr. rmsd 2.96809e-06 DD step 24267999 vol min/aver 0.345 load imb.: force 11.4% pme mesh/force 1.067 Step Time 24268000 48536.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34650e+03 2.40279e+04 1.78327e+04 1.77055e+02 3.44768e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59871e+04 -2.23094e+03 -2.59612e+05 5.90342e+02 -1.45434e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46876e+04 -9.07460e+04 8.37394e+05 2.92719e+02 9.49762e+01 Constr. rmsd 3.00096e-06 DD step 24268999 vol min/aver 0.326 load imb.: force 13.1% pme mesh/force 1.060 Step Time 24269000 48538.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62425e+03 2.42358e+04 1.77895e+04 2.09917e+02 3.41824e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57839e+04 -1.89588e+03 -2.59347e+05 5.80624e+02 -1.44600e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47771e+04 -8.98233e+04 8.37319e+05 2.93198e+02 2.51795e+02 Constr. rmsd 3.02282e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24269999 vol min/aver 0.340! load imb.: force 12.0% pme mesh/force 1.072 Step Time 24270000 48540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42175e+03 2.43891e+04 1.81102e+04 1.99449e+02 3.60002e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54767e+04 -3.34124e+03 -2.57380e+05 6.01531e+02 -1.43922e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51352e+04 -8.87871e+04 8.37457e+05 2.95115e+02 2.17801e+02 Constr. rmsd 3.11908e-06 DD step 24270999 vol min/aver 0.326 load imb.: force 13.0% pme mesh/force 1.050 Step Time 24271000 48542.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61073e+03 2.42364e+04 1.78329e+04 1.90694e+02 3.54684e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58063e+04 -2.45128e+03 -2.59058e+05 5.95114e+02 -1.44691e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53209e+04 -8.93698e+04 8.37562e+05 2.96109e+02 5.46108e+00 Constr. rmsd 3.01622e-06 DD step 24271999 vol min/aver 0.335 load imb.: force 8.6% pme mesh/force 1.099 Step Time 24272000 48544.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38946e+03 2.41634e+04 1.79235e+04 1.93422e+02 3.45334e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57632e+04 -3.35002e+03 -2.58418e+05 5.98043e+02 -1.45284e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52386e+04 -9.00455e+04 8.37607e+05 2.95669e+02 -1.35628e+02 Constr. rmsd 2.86013e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24272999 vol min/aver 0.332! load imb.: force 12.1% pme mesh/force 1.087 Step Time 24273000 48546.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35038e+03 2.42530e+04 1.78215e+04 1.79913e+02 3.42323e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57263e+04 -1.61411e+03 -2.60685e+05 6.01368e+02 -1.45943e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49900e+04 -9.09530e+04 8.37728e+05 2.94338e+02 6.05429e+02 Constr. rmsd 2.86719e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24273999 vol min/aver 0.339! load imb.: force 8.6% pme mesh/force 1.070 Step Time 24274000 48548.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31968e+03 2.39787e+04 1.80021e+04 1.64811e+02 3.52822e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56044e+04 -2.88912e+03 -2.58394e+05 6.52664e+02 -1.45033e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50684e+04 -8.99644e+04 8.37674e+05 2.94758e+02 9.65755e+01 Constr. rmsd 2.95688e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24274999 vol min/aver 0.332! load imb.: force 9.9% pme mesh/force 1.080 Step Time 24275000 48550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49455e+03 2.41930e+04 1.80937e+04 1.60487e+02 3.48742e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57238e+04 -2.06062e+03 -2.59037e+05 6.11114e+02 -1.44334e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49024e+04 -8.94313e+04 8.37577e+05 2.93869e+02 2.89785e+02 Constr. rmsd 3.18382e-06 DD step 24275999 vol min/aver 0.332 load imb.: force 9.4% pme mesh/force 1.065 Step Time 24276000 48552.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42403e+03 2.42398e+04 1.78426e+04 2.36368e+02 3.45150e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56138e+04 -2.22829e+03 -2.59040e+05 6.48684e+02 -1.44811e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55696e+04 -8.92415e+04 8.37611e+05 2.97440e+02 4.93483e+02 Constr. rmsd 2.98452e-06 DD step 24276999 vol min/aver 0.341 load imb.: force 10.3% pme mesh/force 1.071 Step Time 24277000 48554.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46875e+03 2.41437e+04 1.79375e+04 1.73165e+02 3.45476e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56019e+04 -2.12604e+03 -2.59565e+05 6.35239e+02 -1.45276e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54922e+04 -8.97840e+04 8.37754e+05 2.97026e+02 1.44311e+00 Constr. rmsd 2.87106e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24277999 vol min/aver 0.350! load imb.: force 11.2% pme mesh/force 1.062 Step Time 24278000 48556.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34028e+03 2.42568e+04 1.78650e+04 1.56640e+02 3.47996e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59453e+04 -2.61637e+03 -2.59126e+05 6.12815e+02 -1.45086e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44952e+04 -9.05906e+04 8.37809e+05 2.91690e+02 1.51664e+02 Constr. rmsd 2.94940e-06 DD step 24278999 vol min/aver 0.342 load imb.: force 9.6% pme mesh/force 1.063 Step Time 24279000 48558.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56839e+03 2.44193e+04 1.78647e+04 2.06537e+02 3.39252e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57386e+04 -2.76867e+03 -2.58376e+05 6.67515e+02 -1.44287e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52195e+04 -8.90675e+04 8.37712e+05 2.95567e+02 -5.21726e+02 Constr. rmsd 2.98604e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24279999 vol min/aver 0.340! load imb.: force 12.0% pme mesh/force 1.072 Step Time 24280000 48560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45079e+03 2.41194e+04 1.78852e+04 1.55188e+02 3.43295e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57587e+04 -2.83750e+03 -2.58352e+05 6.36720e+02 -1.44751e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55960e+04 -8.91550e+04 8.37637e+05 2.97582e+02 1.48143e+02 Constr. rmsd 2.99758e-06 DD step 24280999 vol min/aver 0.312 load imb.: force 10.9% pme mesh/force 1.089 Step Time 24281000 48562.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46629e+03 2.44070e+04 1.78993e+04 1.92985e+02 3.50774e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56833e+04 -1.95929e+03 -2.58931e+05 6.23561e+02 -1.44110e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53963e+04 -8.87136e+04 8.37628e+05 2.96513e+02 -2.09244e+02 Constr. rmsd 2.99641e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24281999 vol min/aver 0.304! load imb.: force 11.2% pme mesh/force 1.100 Step Time 24282000 48564.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53928e+03 2.46584e+04 1.80027e+04 2.07348e+02 3.47445e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56953e+04 -2.64677e+03 -2.57669e+05 6.15730e+02 -1.43123e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54921e+04 -8.76309e+04 8.37793e+05 2.97025e+02 -2.86397e+02 Constr. rmsd 3.02410e-06 DD step 24282999 vol min/aver 0.329 load imb.: force 9.2% pme mesh/force 1.110 Step Time 24283000 48566.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59004e+03 2.42726e+04 1.79801e+04 1.91838e+02 3.48070e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56754e+04 -2.80873e+03 -2.58154e+05 6.33776e+02 -1.44138e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60792e+04 -8.80590e+04 8.37826e+05 3.00168e+02 -1.51289e+02 Constr. rmsd 2.95838e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24283999 vol min/aver 0.318! load imb.: force 10.0% pme mesh/force 1.110 Step Time 24284000 48568.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46845e+03 2.45131e+04 1.77978e+04 1.75576e+02 3.54264e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59981e+04 -1.90623e+03 -2.59039e+05 6.52387e+02 -1.43798e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53791e+04 -8.84184e+04 8.37907e+05 2.96421e+02 3.72192e+02 Constr. rmsd 2.99957e-06 DD step 24284999 vol min/aver 0.308 load imb.: force 8.5% pme mesh/force 1.128 Step Time 24285000 48570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50863e+03 2.45430e+04 1.81284e+04 1.85373e+02 3.54953e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58937e+04 -2.26600e+03 -2.58305e+05 6.36085e+02 -1.43126e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64117e+04 -8.67144e+04 8.37900e+05 3.01948e+02 -1.21290e+02 Constr. rmsd 3.07953e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24285999 vol min/aver 0.301! load imb.: force 11.1% pme mesh/force 1.112 Step Time 24286000 48572.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44344e+03 2.49546e+04 1.80509e+04 1.90439e+02 3.43399e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56912e+04 -1.86783e+03 -2.58739e+05 6.82611e+02 -1.43159e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61322e+04 -8.70271e+04 8.37953e+05 3.00452e+02 -1.32407e+02 Constr. rmsd 3.03608e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24286999 vol min/aver 0.306! load imb.: force 11.9% pme mesh/force 1.120 Step Time 24287000 48574.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44661e+03 2.45618e+04 1.81005e+04 1.83660e+02 3.46345e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59746e+04 -2.15206e+03 -2.58698e+05 6.15255e+02 -1.43504e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51589e+04 -8.83455e+04 8.37913e+05 2.95242e+02 4.28029e+02 Constr. rmsd 2.95339e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24287999 vol min/aver 0.326! load imb.: force 13.1% pme mesh/force 1.137 Step Time 24288000 48576.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.74197e+03 2.47117e+04 1.80080e+04 1.78762e+02 3.44312e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57244e+04 -1.65796e+03 -2.59056e+05 5.99656e+02 -1.43306e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54079e+04 -8.78985e+04 8.37838e+05 2.96575e+02 -3.59307e+02 Constr. rmsd 3.03090e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24288999 vol min/aver 0.320! load imb.: force 8.5% pme mesh/force 1.120 Step Time 24289000 48578.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51107e+03 2.47146e+04 1.79567e+04 1.93350e+02 3.52240e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58291e+04 -1.67474e+03 -2.58913e+05 6.26739e+02 -1.43234e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53089e+04 -8.79246e+04 8.37852e+05 2.96045e+02 -1.76529e+01 Constr. rmsd 2.94875e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24289999 vol min/aver 0.341! load imb.: force 8.4% pme mesh/force 1.117 Step Time 24290000 48580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45407e+03 2.45793e+04 1.80512e+04 1.93954e+02 3.51046e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57853e+04 -1.99807e+03 -2.58748e+05 6.35383e+02 -1.43537e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55733e+04 -8.79635e+04 8.37900e+05 2.97460e+02 -2.10825e+02 Constr. rmsd 3.09108e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24290999 vol min/aver 0.321! load imb.: force 8.9% pme mesh/force 1.105 Step Time 24291000 48582.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53263e+03 2.43401e+04 1.78674e+04 1.92000e+02 3.42232e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57392e+04 -2.08559e+03 -2.58917e+05 6.25908e+02 -1.44283e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51082e+04 -8.91751e+04 8.37890e+05 2.94971e+02 -6.74390e+01 Constr. rmsd 2.93058e-06 DD step 24291999 vol min/aver 0.315 load imb.: force 8.4% pme mesh/force 1.098 Step Time 24292000 48584.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68962e+03 2.41775e+04 1.80090e+04 1.96041e+02 3.39164e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58167e+04 -2.92861e+03 -2.58310e+05 5.90775e+02 -1.44368e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62543e+04 -8.81132e+04 8.38112e+05 3.01106e+02 -4.32188e+02 Constr. rmsd 2.98042e-06 DD step 24292999 vol min/aver 0.311 load imb.: force 10.9% pme mesh/force 1.112 Step Time 24293000 48586.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54994e+03 2.41377e+04 1.78762e+04 2.00373e+02 3.48352e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61286e+04 -2.56664e+03 -2.58443e+05 6.19194e+02 -1.44014e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55886e+04 -8.84251e+04 8.38029e+05 2.97542e+02 -4.09337e+02 Constr. rmsd 3.04535e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24293999 vol min/aver 0.327! load imb.: force 9.9% pme mesh/force 1.114 Step Time 24294000 48588.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49007e+03 2.41461e+04 1.79818e+04 1.56780e+02 3.48564e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59416e+04 -2.10861e+03 -2.59128e+05 6.07004e+02 -1.44428e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54912e+04 -8.89368e+04 8.38101e+05 2.97021e+02 2.93448e+02 Constr. rmsd 2.94721e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24294999 vol min/aver 0.340! load imb.: force 11.5% pme mesh/force 1.087 Step Time 24295000 48590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54096e+03 2.43341e+04 1.78949e+04 2.05864e+02 3.43647e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58945e+04 -2.37927e+03 -2.58577e+05 5.86164e+02 -1.44063e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44268e+04 -8.96363e+04 8.38273e+05 2.91324e+02 -4.73628e+02 Constr. rmsd 2.98164e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24295999 vol min/aver 0.328! load imb.: force 8.7% pme mesh/force 1.138 Step Time 24296000 48592.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60849e+03 2.42482e+04 1.77953e+04 1.93450e+02 3.53749e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61120e+04 -2.67385e+03 -2.58577e+05 6.52752e+02 -1.44103e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54731e+04 -8.86296e+04 8.38187e+05 2.96924e+02 1.68518e+01 Constr. rmsd 2.97534e-06 DD step 24296999 vol min/aver 0.336 load imb.: force 9.5% pme mesh/force 1.123 Step Time 24297000 48594.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44349e+03 2.47937e+04 1.79094e+04 1.71719e+02 3.30954e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58255e+04 -1.99284e+03 -2.58643e+05 6.50763e+02 -1.43531e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51871e+04 -8.83441e+04 8.38220e+05 2.95393e+02 -8.94576e+01 Constr. rmsd 3.01228e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24297999 vol min/aver 0.324! load imb.: force 8.8% pme mesh/force 1.101 Step Time 24298000 48596.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43997e+03 2.43520e+04 1.79488e+04 2.15238e+02 3.40943e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59923e+04 -2.13090e+03 -2.59064e+05 6.44693e+02 -1.44192e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54046e+04 -8.87878e+04 8.38208e+05 2.96557e+02 -5.33232e+01 Constr. rmsd 2.97835e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24298999 vol min/aver 0.331! load imb.: force 9.6% pme mesh/force 1.105 Step Time 24299000 48598.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41713e+03 2.44036e+04 1.78540e+04 1.68895e+02 3.46772e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59070e+04 -1.74585e+03 -2.59714e+05 6.54210e+02 -1.44587e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55053e+04 -8.90816e+04 8.38297e+05 2.97096e+02 1.79690e+02 Constr. rmsd 3.13508e-06 DD step 24299999 vol min/aver 0.318 load imb.: force 10.7% pme mesh/force 1.064 Step Time 24300000 48600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45421e+03 2.43666e+04 1.79431e+04 1.88414e+02 3.39013e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58902e+04 -2.28215e+03 -2.59213e+05 6.33820e+02 -1.44629e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51841e+04 -8.94445e+04 8.38387e+05 2.95377e+02 -2.49646e+02 Constr. rmsd 2.97440e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24300999 vol min/aver 0.309! load imb.: force 10.9% pme mesh/force 1.071 Step Time 24301000 48602.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63126e+03 2.39097e+04 1.79033e+04 1.96444e+02 3.54862e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61288e+04 -2.27698e+03 -2.59635e+05 6.00971e+02 -1.44993e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48544e+04 -9.01384e+04 8.38372e+05 2.93612e+02 2.50682e+02 Constr. rmsd 3.01015e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24301999 vol min/aver 0.325! load imb.: force 10.2% pme mesh/force 1.086 Step Time 24302000 48604.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50517e+03 2.40965e+04 1.78392e+04 1.66691e+02 3.48744e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61026e+04 -2.24512e+03 -2.59543e+05 6.39416e+02 -1.44951e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49645e+04 -8.99867e+04 8.38415e+05 2.94202e+02 -2.24548e+02 Constr. rmsd 2.94830e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24302999 vol min/aver 0.306! load imb.: force 9.7% pme mesh/force 1.100 Step Time 24303000 48606.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46680e+03 2.42814e+04 1.78901e+04 1.87493e+02 3.37487e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60532e+04 -2.19068e+03 -2.59094e+05 6.24601e+02 -1.44407e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58444e+04 -8.85622e+04 8.38448e+05 2.98911e+02 -4.33814e+02 Constr. rmsd 3.10641e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24303999 vol min/aver 0.319! load imb.: force 10.7% pme mesh/force 1.095 Step Time 24304000 48608.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71528e+03 2.46713e+04 1.79874e+04 1.92326e+02 3.39530e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58431e+04 -2.70005e+03 -2.58264e+05 6.08278e+02 -1.43551e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58422e+04 -8.77092e+04 8.38484e+05 2.98899e+02 -4.58361e+01 Constr. rmsd 3.12304e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24304999 vol min/aver 0.313! load imb.: force 10.8% pme mesh/force 1.087 Step Time 24305000 48610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65933e+03 2.45869e+04 1.80140e+04 1.67065e+02 3.46263e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60839e+04 -1.66992e+03 -2.59285e+05 6.50125e+02 -1.43331e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50784e+04 -8.82528e+04 8.38577e+05 2.94811e+02 -3.34284e+01 Constr. rmsd 3.02915e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24305999 vol min/aver 0.322! load imb.: force 12.7% pme mesh/force 1.065 Step Time 24306000 48612.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57238e+03 2.41720e+04 1.79462e+04 1.94305e+02 3.37771e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58725e+04 -2.39292e+03 -2.58902e+05 5.80256e+02 -1.44580e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55922e+04 -8.89877e+04 8.38628e+05 2.97561e+02 -4.34564e+02 Constr. rmsd 2.95020e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24306999 vol min/aver 0.301! load imb.: force 9.5% pme mesh/force 1.078 Step Time 24307000 48614.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38589e+03 2.45715e+04 1.79048e+04 1.76671e+02 3.49477e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60250e+04 -1.82262e+03 -2.59447e+05 5.82090e+02 -1.44128e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52987e+04 -8.88297e+04 8.38781e+05 2.95990e+02 3.79546e+02 Constr. rmsd 2.92545e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24307999 vol min/aver 0.331! load imb.: force 8.0% pme mesh/force 1.073 Step Time 24308000 48616.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39496e+03 2.44048e+04 1.78529e+04 1.45516e+02 3.40725e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57408e+04 -2.57202e+03 -2.58286e+05 6.37218e+02 -1.44275e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54523e+04 -8.88228e+04 8.38701e+05 2.96813e+02 -1.63979e+02 Constr. rmsd 2.96573e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24308999 vol min/aver 0.318! load imb.: force 9.5% pme mesh/force 1.113 Step Time 24309000 48618.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53310e+03 2.44448e+04 1.79195e+04 2.42541e+02 3.54374e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60186e+04 -2.62341e+03 -2.58714e+05 6.03548e+02 -1.44032e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59503e+04 -8.80815e+04 8.38781e+05 2.99478e+02 -5.81824e+02 Constr. rmsd 3.07171e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24309999 vol min/aver 0.324! load imb.: force 11.5% pme mesh/force 1.098 Step Time 24310000 48620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47319e+03 2.41906e+04 1.80401e+04 1.90207e+02 3.47914e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58940e+04 -2.81705e+03 -2.58075e+05 6.03430e+02 -1.44022e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56181e+04 -8.84035e+04 8.38824e+05 2.97700e+02 2.37871e+01 Constr. rmsd 3.03016e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24310999 vol min/aver 0.341! load imb.: force 12.5% pme mesh/force 1.092 Step Time 24311000 48622.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54308e+03 2.41220e+04 1.80268e+04 2.04250e+02 3.54590e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58399e+04 -2.59739e+03 -2.58763e+05 6.15681e+02 -1.44463e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49859e+04 -8.94769e+04 8.38923e+05 2.94316e+02 2.70594e+01 Constr. rmsd 2.98391e-06 DD step 24311999 vol min/aver 0.324 load imb.: force 10.3% pme mesh/force 1.090 Step Time 24312000 48624.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55659e+03 2.45028e+04 1.78086e+04 1.92974e+02 3.38345e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57965e+04 -2.90283e+03 -2.58720e+05 6.11758e+02 -1.44770e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49344e+04 -8.98358e+04 8.39086e+05 2.94040e+02 -6.22586e+01 Constr. rmsd 3.06094e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24312999 vol min/aver 0.309! load imb.: force 12.5% pme mesh/force 1.052 Step Time 24313000 48626.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45490e+03 2.40311e+04 1.79361e+04 1.88337e+02 3.45815e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57114e+04 -2.22720e+03 -2.59116e+05 6.22615e+02 -1.44941e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50664e+04 -8.98742e+04 8.39103e+05 2.94747e+02 1.61883e+02 Constr. rmsd 3.06042e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24313999 vol min/aver 0.335! load imb.: force 9.1% pme mesh/force 1.112 Step Time 24314000 48628.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.74092e+03 2.47548e+04 1.79319e+04 1.84636e+02 3.49269e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57635e+04 -2.53164e+03 -2.57934e+05 6.11936e+02 -1.42985e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59050e+04 -8.70802e+04 8.38991e+05 2.99236e+02 -3.01672e+02 Constr. rmsd 3.03731e-06 DD step 24314999 vol min/aver 0.325 load imb.: force 9.7% pme mesh/force 1.080 Step Time 24315000 48630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31695e+03 2.46517e+04 1.82045e+04 1.91720e+02 3.44413e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58996e+04 -1.97856e+03 -2.59281e+05 6.78066e+02 -1.43873e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54094e+04 -8.84636e+04 8.39035e+05 2.96583e+02 -7.52187e+01 Constr. rmsd 2.98588e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24315999 vol min/aver 0.360! load imb.: force 11.4% pme mesh/force 1.093 Step Time 24316000 48632.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61513e+03 2.45008e+04 1.78541e+04 1.75353e+02 3.52031e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57710e+04 -1.97277e+03 -2.59360e+05 6.24998e+02 -1.44271e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50783e+04 -8.91927e+04 8.38999e+05 2.94811e+02 4.51574e+00 Constr. rmsd 2.85879e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24316999 vol min/aver 0.339! load imb.: force 13.5% pme mesh/force 1.071 Step Time 24317000 48634.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47855e+03 2.42064e+04 1.79508e+04 1.87350e+02 3.35094e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59800e+04 -2.33893e+03 -2.59027e+05 6.33086e+02 -1.44579e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61117e+04 -8.84673e+04 8.38943e+05 3.00342e+02 -2.87105e+02 Constr. rmsd 2.94661e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24317999 vol min/aver 0.345! load imb.: force 11.4% pme mesh/force 1.084 Step Time 24318000 48636.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40347e+03 2.43599e+04 1.79479e+04 1.78720e+02 3.48680e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57257e+04 -1.82653e+03 -2.59754e+05 6.17959e+02 -1.44860e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58132e+04 -8.90470e+04 8.39096e+05 2.98744e+02 1.92798e+02 Constr. rmsd 2.91267e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24318999 vol min/aver 0.355! load imb.: force 10.2% pme mesh/force 1.067 Step Time 24319000 48638.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52403e+03 2.42369e+04 1.79370e+04 1.68556e+02 3.47591e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59373e+04 -2.13048e+03 -2.58930e+05 6.05489e+02 -1.44175e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58163e+04 -8.83587e+04 8.38974e+05 2.98761e+02 -3.58340e+01 Constr. rmsd 3.01932e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24319999 vol min/aver 0.343! load imb.: force 13.2% pme mesh/force 1.068 Step Time 24320000 48640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54983e+03 2.45090e+04 1.80507e+04 2.00160e+02 3.41822e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54087e+04 -2.20797e+03 -2.58469e+05 6.20767e+02 -1.43919e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54168e+04 -8.85027e+04 8.39200e+05 2.96622e+02 -9.13244e+01 Constr. rmsd 3.13998e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24320999 vol min/aver 0.326! load imb.: force 9.0% pme mesh/force 1.080 Step Time 24321000 48642.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64599e+03 2.45953e+04 1.78255e+04 1.41840e+02 3.39984e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58583e+04 -1.90223e+03 -2.58950e+05 6.48550e+02 -1.43737e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61578e+04 -8.75793e+04 8.39194e+05 3.00589e+02 1.41529e+02 Constr. rmsd 3.01473e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24321999 vol min/aver 0.338! load imb.: force 9.2% pme mesh/force 1.072 Step Time 24322000 48644.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.80121e+03 2.47050e+04 1.80246e+04 1.62535e+02 3.42801e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57965e+04 -2.16213e+03 -2.58268e+05 6.20026e+02 -1.42892e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58531e+04 -8.70390e+04 8.39099e+05 2.98958e+02 -2.80588e+02 Constr. rmsd 2.99228e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24322999 vol min/aver 0.343! load imb.: force 11.3% pme mesh/force 1.087 Step Time 24323000 48646.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48436e+03 2.44452e+04 1.78535e+04 1.75491e+02 3.46528e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58369e+04 -1.95859e+03 -2.58679e+05 5.84787e+02 -1.43792e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54996e+04 -8.82920e+04 8.39271e+05 2.97066e+02 -1.07403e+02 Constr. rmsd 3.02956e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24323999 vol min/aver 0.345! load imb.: force 11.0% pme mesh/force 1.110 Step Time 24324000 48648.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39790e+03 2.42870e+04 1.80673e+04 1.63452e+02 3.47061e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56651e+04 -2.91037e+03 -2.57837e+05 6.16899e+02 -1.44079e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55146e+04 -8.85640e+04 8.39467e+05 2.97146e+02 2.42289e+02 Constr. rmsd 2.90250e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24324999 vol min/aver 0.345! load imb.: force 12.0% pme mesh/force 1.089 Step Time 24325000 48650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63344e+03 2.47374e+04 1.80196e+04 2.19585e+02 3.41788e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58904e+04 -2.13408e+03 -2.58505e+05 6.02746e+02 -1.43118e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61072e+04 -8.70107e+04 8.39297e+05 3.00318e+02 -1.76760e+02 Constr. rmsd 3.08058e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24325999 vol min/aver 0.343! load imb.: force 10.1% pme mesh/force 1.071 Step Time 24326000 48652.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57289e+03 2.45554e+04 1.79698e+04 1.64751e+02 3.35165e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57015e+04 -1.76996e+03 -2.59021e+05 6.48765e+02 -1.43826e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51377e+04 -8.86888e+04 8.39391e+05 2.95129e+02 -1.66572e+02 Constr. rmsd 2.93194e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24326999 vol min/aver 0.346! load imb.: force 12.1% pme mesh/force 1.093 Step Time 24327000 48654.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49404e+03 2.39470e+04 1.78493e+04 1.89733e+02 3.44951e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58635e+04 -2.36289e+03 -2.58571e+05 6.61977e+02 -1.44479e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50482e+04 -8.94306e+04 8.39335e+05 2.94650e+02 -2.22750e+02 Constr. rmsd 2.86223e-06 DD step 24327999 vol min/aver 0.329 load imb.: force 10.0% pme mesh/force 1.071 Step Time 24328000 48656.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48871e+03 2.39793e+04 1.78922e+04 1.99266e+02 3.53125e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59741e+04 -2.10629e+03 -2.59246e+05 6.43054e+02 -1.44644e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52996e+04 -8.93445e+04 8.39288e+05 2.95995e+02 3.69891e+01 Constr. rmsd 3.00966e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24328999 vol min/aver 0.352! load imb.: force 12.9% pme mesh/force 1.101 Step Time 24329000 48658.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60766e+03 2.38305e+04 1.79697e+04 1.73730e+02 3.36361e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56065e+04 -1.88599e+03 -2.59116e+05 6.40755e+02 -1.44809e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51967e+04 -8.96125e+04 8.39354e+05 2.95445e+02 -4.80483e+02 Constr. rmsd 2.95592e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24329999 vol min/aver 0.317! load imb.: force 10.8% pme mesh/force 1.056 Step Time 24330000 48660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51702e+03 2.40127e+04 1.78825e+04 2.19868e+02 3.46336e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58724e+04 -1.50860e+03 -2.58674e+05 6.23080e+02 -1.43592e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52281e+04 -8.83635e+04 8.39411e+05 2.95613e+02 4.55778e+02 Constr. rmsd 3.00544e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24330999 vol min/aver 0.335! load imb.: force 11.2% pme mesh/force 1.093 Step Time 24331000 48662.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47039e+03 2.39967e+04 1.78734e+04 1.57111e+02 3.60595e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59337e+04 -1.30209e+03 -2.59229e+05 6.48430e+02 -1.43846e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56695e+04 -8.81763e+04 8.39515e+05 2.97975e+02 9.12650e+02 Constr. rmsd 3.03311e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24331999 vol min/aver 0.333! load imb.: force 10.1% pme mesh/force 1.106 Step Time 24332000 48664.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37614e+03 2.44379e+04 1.80154e+04 2.02074e+02 3.45410e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59321e+04 -2.56712e+03 -2.58413e+05 6.16265e+02 -1.43946e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52774e+04 -8.86690e+04 8.39571e+05 2.95876e+02 1.45361e+02 Constr. rmsd 2.95395e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24332999 vol min/aver 0.335! load imb.: force 12.0% pme mesh/force 1.077 Step Time 24333000 48666.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49548e+03 2.41209e+04 1.77204e+04 1.80412e+02 3.47561e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59292e+04 -2.00915e+03 -2.58953e+05 6.65222e+02 -1.44375e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45778e+04 -8.97974e+04 8.39583e+05 2.92132e+02 1.08828e+02 Constr. rmsd 3.05870e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24333999 vol min/aver 0.328! load imb.: force 11.7% pme mesh/force 1.093 Step Time 24334000 48668.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53190e+03 2.42028e+04 1.78861e+04 1.79135e+02 3.40282e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58201e+04 -2.43222e+03 -2.58717e+05 6.27967e+02 -1.44498e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46034e+04 -8.98949e+04 8.39740e+05 2.92269e+02 -1.82660e+02 Constr. rmsd 3.03912e-06 DD step 24334999 vol min/aver 0.340 load imb.: force 8.8% pme mesh/force 1.089 Step Time 24335000 48670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37213e+03 2.41408e+04 1.77469e+04 2.05327e+02 3.49948e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59667e+04 -2.72914e+03 -2.58210e+05 6.16975e+02 -1.44391e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57468e+04 -8.86438e+04 8.39805e+05 2.98389e+02 -8.17789e+00 Constr. rmsd 2.97342e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24335999 vol min/aver 0.348! load imb.: force 7.8% pme mesh/force 1.100 Step Time 24336000 48672.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48888e+03 2.43540e+04 1.79981e+04 1.67885e+02 3.43773e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60142e+04 -2.81980e+03 -2.58395e+05 6.70960e+02 -1.44083e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57860e+04 -8.82967e+04 8.39954e+05 2.98599e+02 -2.77965e+02 Constr. rmsd 3.03453e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24336999 vol min/aver 0.317! load imb.: force 12.3% pme mesh/force 1.070 Step Time 24337000 48674.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46555e+03 2.42095e+04 1.77630e+04 1.83202e+02 3.44279e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60878e+04 -1.91642e+03 -2.59059e+05 6.17912e+02 -1.44206e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49993e+04 -8.92067e+04 8.39951e+05 2.94388e+02 2.97842e+02 Constr. rmsd 2.98715e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24337999 vol min/aver 0.328! load imb.: force 10.5% pme mesh/force 1.064 Step Time 24338000 48676.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46955e+03 2.44604e+04 1.78363e+04 1.81346e+02 3.44519e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58682e+04 -2.09741e+03 -2.58749e+05 6.25628e+02 -1.43960e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51618e+04 -8.87979e+04 8.39938e+05 2.95258e+02 2.77249e+02 Constr. rmsd 2.98734e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24338999 vol min/aver 0.338! load imb.: force 10.9% pme mesh/force 1.085 Step Time 24339000 48678.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65936e+03 2.40542e+04 1.78769e+04 1.85235e+02 3.50901e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58025e+04 -1.80020e+03 -2.58961e+05 6.34613e+02 -1.44040e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54434e+04 -8.85964e+04 8.39988e+05 2.96765e+02 -4.12645e+02 Constr. rmsd 3.07360e-06 DD step 24339999 vol min/aver 0.344 load imb.: force 11.3% pme mesh/force 1.086 Step Time 24340000 48680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40705e+03 2.40681e+04 1.80975e+04 2.18841e+02 3.52386e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58980e+04 -1.35302e+03 -2.60163e+05 6.38200e+02 -1.44664e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49702e+04 -8.96941e+04 8.40004e+05 2.94232e+02 2.96711e+02 Constr. rmsd 2.94936e-06 DD step 24340999 vol min/aver 0.359 load imb.: force 9.3% pme mesh/force 1.067 Step Time 24341000 48682.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29907e+03 2.38503e+04 1.77924e+04 1.64095e+02 3.42179e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60423e+04 -1.94016e+03 -2.59495e+05 6.19711e+02 -1.45246e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52794e+04 -8.99663e+04 8.40018e+05 2.95887e+02 2.30859e+01 Constr. rmsd 3.16489e-06 DD step 24341999 vol min/aver 0.329 load imb.: force 9.8% pme mesh/force 1.080 Step Time 24342000 48684.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59433e+03 2.46793e+04 1.79002e+04 2.05701e+02 3.46015e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58895e+04 -1.96729e+03 -2.59839e+05 6.08968e+02 -1.44468e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51381e+04 -8.93298e+04 8.40258e+05 2.95131e+02 6.57631e+01 Constr. rmsd 2.93659e-06 DD step 24342999 vol min/aver 0.340 load imb.: force 10.2% pme mesh/force 1.090 Step Time 24343000 48686.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54920e+03 2.45252e+04 1.78688e+04 1.80247e+02 3.38376e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57056e+04 -2.29451e+03 -2.58623e+05 5.84912e+02 -1.44120e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47745e+04 -8.93453e+04 8.40306e+05 2.93185e+02 -4.89645e+02 Constr. rmsd 3.13952e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24343999 vol min/aver 0.345! load imb.: force 15.9% pme mesh/force 1.100 Step Time 24344000 48688.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51309e+03 2.41307e+04 1.78164e+04 1.93857e+02 3.39579e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57767e+04 -2.85086e+03 -2.58353e+05 6.04704e+02 -1.44772e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55730e+04 -8.91993e+04 8.40203e+05 2.97459e+02 -2.31570e+02 Constr. rmsd 3.04683e-06 DD step 24344999 vol min/aver 0.324 load imb.: force 9.0% pme mesh/force 1.080 Step Time 24345000 48690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55465e+03 2.44504e+04 1.77836e+04 2.17154e+02 3.46338e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56588e+04 -1.91676e+03 -2.58645e+05 6.23229e+02 -1.43811e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53871e+04 -8.84238e+04 8.40219e+05 2.96464e+02 1.69322e+02 Constr. rmsd 3.10092e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24345999 vol min/aver 0.322! load imb.: force 8.9% pme mesh/force 1.072 Step Time 24346000 48692.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35403e+03 2.41390e+04 1.79014e+04 1.81853e+02 3.50041e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60939e+04 -1.64469e+03 -2.59773e+05 6.37990e+02 -1.44609e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56338e+04 -8.89749e+04 8.40255e+05 2.97784e+02 3.91558e+02 Constr. rmsd 3.07806e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24346999 vol min/aver 0.299! load imb.: force 9.1% pme mesh/force 1.059 Step Time 24347000 48694.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40021e+03 2.45265e+04 1.78464e+04 1.77225e+02 3.57577e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60372e+04 -2.29945e+03 -2.58161e+05 6.79884e+02 -1.43217e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52265e+04 -8.79905e+04 8.40225e+05 2.95604e+02 3.56402e+02 Constr. rmsd 3.04307e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24347999 vol min/aver 0.295! load imb.: force 10.3% pme mesh/force 1.086 Step Time 24348000 48696.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69965e+03 2.45452e+04 1.80687e+04 1.92559e+02 3.39571e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58098e+04 -2.32849e+03 -2.58662e+05 6.14402e+02 -1.43664e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55103e+04 -8.81540e+04 8.40322e+05 2.97123e+02 -4.05262e+02 Constr. rmsd 3.00100e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24348999 vol min/aver 0.270! load imb.: force 13.4% pme mesh/force 1.038 Step Time 24349000 48698.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53482e+03 2.45199e+04 1.78619e+04 1.99590e+02 3.40971e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57931e+04 -2.32789e+03 -2.58765e+05 6.60952e+02 -1.44113e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61254e+04 -8.79877e+04 8.40302e+05 3.00415e+02 -4.67882e+02 Constr. rmsd 2.97652e-06 DD step 24349999 vol min/aver 0.286 load imb.: force 9.6% pme mesh/force 1.088 Step Time 24350000 48700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42787e+03 2.43851e+04 1.80266e+04 1.91778e+02 3.49322e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59967e+04 -2.21508e+03 -2.58881e+05 5.79779e+02 -1.43995e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51276e+04 -8.88675e+04 8.40306e+05 2.95075e+02 1.80986e+02 Constr. rmsd 2.89001e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24350999 vol min/aver 0.315! load imb.: force 10.8% pme mesh/force 1.074 Step Time 24351000 48702.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51981e+03 2.44045e+04 1.79180e+04 1.69601e+02 3.39661e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58589e+04 -2.62479e+03 -2.58549e+05 6.13033e+02 -1.44293e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54275e+04 -8.88657e+04 8.40413e+05 2.96680e+02 5.08399e+01 Constr. rmsd 3.01639e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24351999 vol min/aver 0.341! load imb.: force 11.0% pme mesh/force 1.074 Step Time 24352000 48704.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54784e+03 2.41189e+04 1.79818e+04 2.13749e+02 3.53258e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59187e+04 -2.84190e+03 -2.58457e+05 6.39798e+02 -1.44345e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49145e+04 -8.94306e+04 8.40383e+05 2.93934e+02 -1.41506e+01 Constr. rmsd 2.98047e-06 DD step 24352999 vol min/aver 0.333 load imb.: force 10.2% pme mesh/force 1.077 Step Time 24353000 48706.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69661e+03 2.41432e+04 1.77624e+04 1.49643e+02 3.48428e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60766e+04 -2.25616e+03 -2.59146e+05 6.19675e+02 -1.44470e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51750e+04 -8.92953e+04 8.40433e+05 2.95328e+02 -1.69482e+02 Constr. rmsd 2.86110e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24353999 vol min/aver 0.343! load imb.: force 10.1% pme mesh/force 1.064 Step Time 24354000 48708.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44584e+03 2.43478e+04 1.80763e+04 2.03056e+02 3.50724e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57261e+04 -2.27133e+03 -2.59041e+05 6.48138e+02 -1.44358e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50424e+04 -8.93154e+04 8.40570e+05 2.94619e+02 -1.80912e+02 Constr. rmsd 2.87857e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24354999 vol min/aver 0.345! load imb.: force 11.7% pme mesh/force 1.052 Step Time 24355000 48710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54895e+03 2.40559e+04 1.80958e+04 2.04634e+02 3.39469e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57327e+04 -2.15445e+03 -2.58551e+05 6.03949e+02 -1.44069e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52716e+04 -8.87976e+04 8.40562e+05 2.95845e+02 -3.13041e+02 Constr. rmsd 3.02255e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24355999 vol min/aver 0.345! load imb.: force 11.4% pme mesh/force 1.033 Step Time 24356000 48712.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50991e+03 2.44866e+04 1.78103e+04 1.98103e+02 3.43972e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57679e+04 -2.61927e+03 -2.58550e+05 6.18679e+02 -1.44338e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61349e+04 -8.82034e+04 8.40676e+05 3.00466e+02 5.60956e+00 Constr. rmsd 3.09517e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24356999 vol min/aver 0.338! load imb.: force 11.3% pme mesh/force 1.040 Step Time 24357000 48714.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38716e+03 2.42076e+04 1.79850e+04 1.94724e+02 3.43225e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59736e+04 -2.21634e+03 -2.58963e+05 5.93597e+02 -1.44405e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51023e+04 -8.93029e+04 8.40587e+05 2.94939e+02 9.31044e+00 Constr. rmsd 2.97582e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24357999 vol min/aver 0.339! load imb.: force 10.4% pme mesh/force 1.103 Step Time 24358000 48716.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45729e+03 2.49424e+04 1.79794e+04 1.76137e+02 3.34269e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57720e+04 -2.16609e+03 -2.58803e+05 5.80064e+02 -1.43719e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54232e+04 -8.82956e+04 8.40555e+05 2.96657e+02 -7.58847e+01 Constr. rmsd 2.89341e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24358999 vol min/aver 0.349! load imb.: force 9.4% pme mesh/force 1.095 Step Time 24359000 48718.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72454e+03 2.39605e+04 1.77272e+04 1.91915e+02 3.49724e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61454e+04 -1.91295e+03 -2.59297e+05 6.22162e+02 -1.44341e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60770e+04 -8.82639e+04 8.40644e+05 3.00156e+02 3.26417e+01 Constr. rmsd 3.00009e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24359999 vol min/aver 0.333! load imb.: force 11.2% pme mesh/force 1.104 Step Time 24360000 48720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36887e+03 2.44468e+04 1.80376e+04 1.60945e+02 3.49144e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57506e+04 -2.51088e+03 -2.58722e+05 6.31917e+02 -1.44345e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52738e+04 -8.90714e+04 8.40625e+05 2.95857e+02 -2.59448e+02 Constr. rmsd 3.05316e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24360999 vol min/aver 0.306! load imb.: force 9.0% pme mesh/force 1.058 Step Time 24361000 48722.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44524e+03 2.41895e+04 1.81151e+04 1.82036e+02 3.47415e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58366e+04 -2.53587e+03 -2.58451e+05 6.21206e+02 -1.44123e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53406e+04 -8.87823e+04 8.40780e+05 2.96215e+02 2.05204e+02 Constr. rmsd 3.04471e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24361999 vol min/aver 0.342! load imb.: force 9.2% pme mesh/force 1.125 Step Time 24362000 48724.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51459e+03 2.45485e+04 1.78958e+04 1.97488e+02 3.43464e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57341e+04 -2.05121e+03 -2.58988e+05 6.98001e+02 -1.44016e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54743e+04 -8.85415e+04 8.40873e+05 2.96931e+02 -2.94015e+02 Constr. rmsd 3.14207e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24362999 vol min/aver 0.315! load imb.: force 11.3% pme mesh/force 1.079 Step Time 24363000 48726.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66220e+03 2.45086e+04 1.79017e+04 2.26749e+02 3.30585e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57462e+04 -1.70107e+03 -2.59421e+05 5.95849e+02 -1.44175e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52201e+04 -8.89546e+04 8.40948e+05 2.95569e+02 -4.09773e+02 Constr. rmsd 2.98975e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24363999 vol min/aver 0.290! load imb.: force 13.8% pme mesh/force 1.076 Step Time 24364000 48728.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44357e+03 2.40721e+04 1.78150e+04 1.82573e+02 3.37653e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59326e+04 -2.04552e+03 -2.59440e+05 6.55962e+02 -1.45007e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56274e+04 -8.93800e+04 8.40905e+05 2.97750e+02 1.97872e+02 Constr. rmsd 3.00788e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24364999 vol min/aver 0.282! load imb.: force 8.9% pme mesh/force 1.063 Step Time 24365000 48730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51122e+03 2.43785e+04 1.79104e+04 1.73070e+02 3.58002e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60626e+04 -1.99544e+03 -2.59398e+05 6.50802e+02 -1.44127e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57584e+04 -8.83684e+04 8.40864e+05 2.98451e+02 2.50951e+02 Constr. rmsd 3.11570e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24365999 vol min/aver 0.290! load imb.: force 12.4% pme mesh/force 1.044 Step Time 24366000 48732.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48366e+03 2.45691e+04 1.77637e+04 1.62228e+02 3.39468e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59716e+04 -1.81481e+03 -2.59086e+05 6.35590e+02 -1.43920e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48639e+04 -8.90565e+04 8.40928e+05 2.93663e+02 -1.10138e+02 Constr. rmsd 3.02394e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24366999 vol min/aver 0.319! load imb.: force 12.0% pme mesh/force 1.109 Step Time 24367000 48734.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56245e+03 2.41173e+04 1.78408e+04 1.68112e+02 3.42868e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60555e+04 -1.92894e+03 -2.59633e+05 6.45256e+02 -1.44744e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47664e+04 -8.99775e+04 8.41072e+05 2.93141e+02 -2.19328e+02 Constr. rmsd 3.08749e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24367999 vol min/aver 0.308! load imb.: force 9.0% pme mesh/force 1.126 Step Time 24368000 48736.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54501e+03 2.40762e+04 1.78064e+04 1.97444e+02 3.48243e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60787e+04 -2.27586e+03 -2.59672e+05 6.10955e+02 -1.45151e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54131e+04 -8.97374e+04 8.41039e+05 2.96603e+02 -1.45064e+02 Constr. rmsd 2.95958e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24368999 vol min/aver 0.304! load imb.: force 13.0% pme mesh/force 1.122 Step Time 24369000 48738.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42946e+03 2.42130e+04 1.77542e+04 2.11662e+02 3.38496e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60312e+04 -2.12787e+03 -2.59617e+05 6.19869e+02 -1.45101e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50591e+04 -9.00417e+04 8.41122e+05 2.94708e+02 -6.62315e+01 Constr. rmsd 3.13606e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24369999 vol min/aver 0.259! load imb.: force 8.9% pme mesh/force 1.127 Step Time 24370000 48740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57032e+03 2.44599e+04 1.80474e+04 1.99541e+02 3.47564e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63181e+04 -2.41191e+03 -2.59444e+05 6.12247e+02 -1.44173e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54510e+04 -8.87216e+04 8.41179e+05 2.96805e+02 1.97464e+02 Constr. rmsd 3.03022e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24370999 vol min/aver 0.249! load imb.: force 11.3% pme mesh/force 1.108 Step Time 24371000 48742.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48929e+03 2.44035e+04 1.82001e+04 2.05722e+02 3.45470e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61938e+04 -1.96258e+03 -2.59128e+05 6.65424e+02 -1.43478e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49368e+04 -8.85410e+04 8.41160e+05 2.94053e+02 4.58532e+01 Constr. rmsd 3.06116e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24371999 vol min/aver 0.259! load imb.: force 15.6% pme mesh/force 1.059 Step Time 24372000 48744.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54992e+03 2.43602e+04 1.80034e+04 2.03035e+02 3.64194e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62401e+04 -1.87805e+03 -2.59324e+05 6.12833e+02 -1.43591e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56884e+04 -8.79023e+04 8.41093e+05 2.98076e+02 5.36415e+02 Constr. rmsd 3.01691e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24372999 vol min/aver 0.287! load imb.: force 11.0% pme mesh/force 1.104 Step Time 24373000 48746.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64596e+03 2.46920e+04 1.80604e+04 1.99016e+02 3.43196e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61283e+04 -2.24001e+03 -2.59260e+05 6.25221e+02 -1.43718e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52071e+04 -8.85105e+04 8.41309e+05 2.95500e+02 -2.96419e+02 Constr. rmsd 2.90772e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24373999 vol min/aver 0.306! load imb.: force 11.8% pme mesh/force 1.117 Step Time 24374000 48748.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42738e+03 2.41833e+04 1.79374e+04 1.81243e+02 3.51323e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61186e+04 -2.56614e+03 -2.58847e+05 6.25988e+02 -1.44426e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57447e+04 -8.86816e+04 8.41315e+05 2.98378e+02 3.05608e+01 Constr. rmsd 3.10915e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24374999 vol min/aver 0.312! load imb.: force 10.3% pme mesh/force 1.109 Step Time 24375000 48750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28996e+03 2.38976e+04 1.79152e+04 2.10831e+02 3.51696e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61156e+04 -1.69601e+03 -2.59621e+05 6.16104e+02 -1.44755e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48641e+04 -8.98910e+04 8.41299e+05 2.93664e+02 1.36850e+02 Constr. rmsd 3.00010e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24375999 vol min/aver 0.323! load imb.: force 11.7% pme mesh/force 1.103 Step Time 24376000 48752.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44427e+03 2.40644e+04 1.78266e+04 1.69438e+02 3.49584e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59787e+04 -1.83200e+03 -2.59505e+05 6.41217e+02 -1.44717e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47184e+04 -8.99986e+04 8.41321e+05 2.92884e+02 3.34862e+02 Constr. rmsd 2.91292e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24376999 vol min/aver 0.316! load imb.: force 12.7% pme mesh/force 1.076 Step Time 24377000 48754.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43650e+03 2.41506e+04 1.79596e+04 1.56914e+02 3.37553e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59962e+04 -2.79235e+03 -2.58008e+05 6.30078e+02 -1.44095e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48335e+04 -8.92613e+04 8.41433e+05 2.93500e+02 -1.88176e+02 Constr. rmsd 3.05589e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24377999 vol min/aver 0.292! load imb.: force 14.3% pme mesh/force 1.090 Step Time 24378000 48756.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37873e+03 2.43917e+04 1.79981e+04 1.57613e+02 3.43528e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60764e+04 -3.00958e+03 -2.57944e+05 6.39856e+02 -1.43876e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55585e+04 -8.83176e+04 8.41468e+05 2.97381e+02 -8.90961e+01 Constr. rmsd 2.98761e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24378999 vol min/aver 0.316! load imb.: force 10.7% pme mesh/force 1.058 Step Time 24379000 48758.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31446e+03 2.44391e+04 1.79810e+04 1.83165e+02 3.56773e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59244e+04 -1.35838e+03 -2.59900e+05 5.95192e+02 -1.44253e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51312e+04 -8.91220e+04 8.41424e+05 2.95094e+02 6.66895e+02 Constr. rmsd 3.10016e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24379999 vol min/aver 0.289! load imb.: force 9.0% pme mesh/force 1.097 Step Time 24380000 48760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42667e+03 2.40805e+04 1.79852e+04 1.94233e+02 3.47516e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57582e+04 -1.70064e+03 -2.59937e+05 5.98975e+02 -1.45119e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44829e+04 -9.06362e+04 8.41564e+05 2.91624e+02 -2.32206e+02 Constr. rmsd 2.83391e-06 DD step 24380999 vol min/aver 0.279 load imb.: force 10.7% pme mesh/force 1.087 Step Time 24381000 48762.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68471e+03 2.44110e+04 1.80073e+04 2.14984e+02 3.43667e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57982e+04 -1.79508e+03 -2.59568e+05 6.15759e+02 -1.44195e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54322e+04 -8.87627e+04 8.41660e+05 2.96705e+02 1.91351e+02 Constr. rmsd 3.09074e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24381999 vol min/aver 0.282! load imb.: force 12.6% pme mesh/force 1.088 Step Time 24382000 48764.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44248e+03 2.39575e+04 1.81126e+04 2.28308e+02 3.52796e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58319e+04 -2.47711e+03 -2.59093e+05 6.20438e+02 -1.44849e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51743e+04 -8.96751e+04 8.41778e+05 2.95324e+02 2.36386e+01 Constr. rmsd 2.91697e-06 DD step 24382999 vol min/aver 0.314 load imb.: force 11.0% pme mesh/force 1.096 Step Time 24383000 48766.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50486e+03 2.44038e+04 1.80169e+04 1.87920e+02 3.40866e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57510e+04 -1.57528e+03 -2.59965e+05 5.90632e+02 -1.44676e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48196e+04 -8.98565e+04 8.41785e+05 2.93426e+02 4.14225e+02 Constr. rmsd 2.99474e-06 DD step 24383999 vol min/aver 0.285 load imb.: force 10.7% pme mesh/force 1.074 Step Time 24384000 48768.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29270e+03 2.43793e+04 1.78484e+04 1.73910e+02 3.46920e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56675e+04 -1.84294e+03 -2.59970e+05 6.12002e+02 -1.45370e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49700e+04 -9.04001e+04 8.41867e+05 2.94231e+02 1.60233e+02 Constr. rmsd 2.87114e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24384999 vol min/aver 0.299! load imb.: force 10.0% pme mesh/force 1.098 Step Time 24385000 48770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31951e+03 2.43413e+04 1.79749e+04 1.40897e+02 3.36838e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57359e+04 -2.43135e+03 -2.58696e+05 6.04471e+02 -1.44642e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55651e+04 -8.90769e+04 8.41864e+05 2.97417e+02 7.02611e+01 Constr. rmsd 2.88512e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24385999 vol min/aver 0.295! load imb.: force 11.5% pme mesh/force 1.114 Step Time 24386000 48772.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32912e+03 2.50241e+04 1.80144e+04 1.84406e+02 3.42606e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57644e+04 -2.49055e+03 -2.58716e+05 6.45603e+02 -1.43819e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56920e+04 -8.81266e+04 8.41940e+05 2.98096e+02 3.22052e+02 Constr. rmsd 2.93526e-06 DD step 24386999 vol min/aver 0.307 load imb.: force 10.1% pme mesh/force 1.122 Step Time 24387000 48774.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71525e+03 2.44668e+04 1.79238e+04 2.03859e+02 3.46442e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57772e+04 -2.33742e+03 -2.58234e+05 6.42392e+02 -1.43377e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56561e+04 -8.77213e+04 8.41752e+05 2.97903e+02 -3.16851e+02 Constr. rmsd 2.87237e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24387999 vol min/aver 0.309! load imb.: force 9.7% pme mesh/force 1.131 Step Time 24388000 48776.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53694e+03 2.42645e+04 1.78088e+04 2.07031e+02 3.40263e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60118e+04 -2.23957e+03 -2.58330e+05 6.74852e+02 -1.43663e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57226e+04 -8.79399e+04 8.41686e+05 2.98260e+02 2.21882e+02 Constr. rmsd 3.19098e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24388999 vol min/aver 0.317! load imb.: force 8.8% pme mesh/force 1.099 Step Time 24389000 48778.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49083e+03 2.44031e+04 1.79123e+04 2.15961e+02 3.42666e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58430e+04 -2.29747e+03 -2.58472e+05 6.24578e+02 -1.43853e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59154e+04 -8.79378e+04 8.41840e+05 2.99291e+02 -2.17571e+02 Constr. rmsd 3.01052e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24389999 vol min/aver 0.317! load imb.: force 10.1% pme mesh/force 1.131 Step Time 24390000 48780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62449e+03 2.42780e+04 1.79536e+04 1.61198e+02 3.39031e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57020e+04 -2.36438e+03 -2.58235e+05 6.86895e+02 -1.43803e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58899e+04 -8.79127e+04 8.41787e+05 2.99155e+02 -1.29738e+02 Constr. rmsd 3.13952e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24390999 vol min/aver 0.331! load imb.: force 8.9% pme mesh/force 1.120 Step Time 24391000 48782.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53562e+03 2.43710e+04 1.79296e+04 2.09634e+02 3.31829e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58581e+04 -2.06852e+03 -2.58384e+05 6.35515e+02 -1.43595e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51141e+04 -8.84806e+04 8.41905e+05 2.95002e+02 -1.95024e+02 Constr. rmsd 3.09127e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24391999 vol min/aver 0.327! load imb.: force 13.0% pme mesh/force 1.075 Step Time 24392000 48784.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53165e+03 2.45666e+04 1.78809e+04 1.86410e+02 3.41198e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58138e+04 -2.78411e+03 -2.57854e+05 6.44159e+02 -1.43602e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58261e+04 -8.77760e+04 8.41903e+05 2.98813e+02 -1.63002e+02 Constr. rmsd 3.01985e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24392999 vol min/aver 0.330! load imb.: force 9.5% pme mesh/force 1.083 Step Time 24393000 48786.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54643e+03 2.43822e+04 1.78111e+04 2.03228e+02 3.32893e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58040e+04 -2.22503e+03 -2.58288e+05 6.10066e+02 -1.43828e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50910e+04 -8.87365e+04 8.41864e+05 2.94879e+02 -3.85318e+02 Constr. rmsd 3.05251e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24393999 vol min/aver 0.337! load imb.: force 10.9% pme mesh/force 1.084 Step Time 24394000 48788.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57431e+03 2.43246e+04 1.76721e+04 1.90589e+02 3.43418e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58487e+04 -2.35127e+03 -2.58466e+05 6.23030e+02 -1.44150e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58669e+04 -8.82831e+04 8.41953e+05 2.99031e+02 2.25284e+01 Constr. rmsd 3.10458e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24394999 vol min/aver 0.300! load imb.: force 11.1% pme mesh/force 1.098 Step Time 24395000 48790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45532e+03 2.43008e+04 1.76625e+04 1.76314e+02 3.35364e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56014e+04 -2.43356e+03 -2.58193e+05 6.74754e+02 -1.44402e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51170e+04 -8.92845e+04 8.42021e+05 2.95018e+02 -2.72360e+02 Constr. rmsd 3.00061e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24395999 vol min/aver 0.319! load imb.: force 10.1% pme mesh/force 1.093 Step Time 24396000 48792.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39917e+03 2.45327e+04 1.78070e+04 1.89437e+02 3.40072e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58428e+04 -1.55417e+03 -2.59256e+05 6.51070e+02 -1.43987e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58211e+04 -8.81661e+04 8.42091e+05 2.98786e+02 2.89969e+02 Constr. rmsd 3.03056e-06 DD step 24396999 vol min/aver 0.324 load imb.: force 10.9% pme mesh/force 1.100 Step Time 24397000 48794.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46540e+03 2.41781e+04 1.76863e+04 2.18780e+02 3.36218e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61871e+04 -2.83597e+03 -2.58337e+05 6.43181e+02 -1.44432e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50707e+04 -8.93618e+04 8.41980e+05 2.94770e+02 -7.87002e+02 Constr. rmsd 2.96379e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24397999 vol min/aver 0.335! load imb.: force 8.9% pme mesh/force 1.113 Step Time 24398000 48796.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70439e+03 2.41726e+04 1.77499e+04 1.91127e+02 3.49019e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62232e+04 -1.65743e+03 -2.59526e+05 6.25874e+02 -1.44026e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49278e+04 -8.90986e+04 8.42204e+05 2.94005e+02 7.57318e+01 Constr. rmsd 2.98780e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24398999 vol min/aver 0.319! load imb.: force 8.2% pme mesh/force 1.139 Step Time 24399000 48798.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43064e+03 2.39863e+04 1.78113e+04 1.95358e+02 3.41430e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58788e+04 -1.82609e+03 -2.59458e+05 6.67640e+02 -1.44900e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50876e+04 -8.98119e+04 8.42237e+05 2.94860e+02 6.13031e+02 Constr. rmsd 2.99115e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24399999 vol min/aver 0.343! load imb.: force 10.9% pme mesh/force 1.091 Step Time 24400000 48800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50275e+03 2.40635e+04 1.78267e+04 1.86388e+02 3.51644e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59932e+04 -1.83324e+03 -2.60042e+05 6.24498e+02 -1.45162e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49562e+04 -9.02055e+04 8.42473e+05 2.94157e+02 4.69939e+01 Constr. rmsd 3.01678e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24400999 vol min/aver 0.346! load imb.: force 10.2% pme mesh/force 1.072 Step Time 24401000 48802.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55813e+03 2.42299e+04 1.79543e+04 1.86382e+02 3.42074e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58345e+04 -2.38254e+03 -2.59115e+05 5.89902e+02 -1.44723e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59208e+04 -8.88026e+04 8.42492e+05 2.99320e+02 -1.91281e+02 Constr. rmsd 3.07117e-06 DD step 24401999 vol min/aver 0.340 load imb.: force 9.1% pme mesh/force 1.110 Step Time 24402000 48804.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54884e+03 2.46378e+04 1.78853e+04 1.78705e+02 3.36661e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59126e+04 -2.37276e+03 -2.58628e+05 6.09015e+02 -1.43862e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53427e+04 -8.85192e+04 8.42490e+05 2.96226e+02 -9.29785e+01 Constr. rmsd 2.98978e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24402999 vol min/aver 0.340! load imb.: force 11.5% pme mesh/force 1.115 Step Time 24403000 48806.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47118e+03 2.45747e+04 1.79728e+04 1.90439e+02 3.42591e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57154e+04 -1.99340e+03 -2.59305e+05 6.65241e+02 -1.44283e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52614e+04 -8.90215e+04 8.42499e+05 2.95791e+02 4.43493e+02 Constr. rmsd 3.08571e-06 DD step 24403999 vol min/aver 0.339 load imb.: force 11.5% pme mesh/force 1.101 Step Time 24404000 48808.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68790e+03 2.43559e+04 1.80151e+04 2.31187e+02 3.42420e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56345e+04 -1.69059e+03 -2.59078e+05 6.65809e+02 -1.43754e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55946e+04 -8.81597e+04 8.42475e+05 2.97574e+02 7.23819e+01 Constr. rmsd 2.91468e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24404999 vol min/aver 0.330! load imb.: force 9.6% pme mesh/force 1.078 Step Time 24405000 48810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49054e+03 2.44111e+04 1.78669e+04 1.81517e+02 3.37235e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56891e+04 -2.90068e+03 -2.58384e+05 6.21244e+02 -1.44652e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54100e+04 -8.92416e+04 8.42496e+05 2.96586e+02 -3.19542e+02 Constr. rmsd 3.03684e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24405999 vol min/aver 0.329! load imb.: force 10.4% pme mesh/force 1.082 Step Time 24406000 48812.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58790e+03 2.45107e+04 1.78975e+04 1.62313e+02 3.43591e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56421e+04 -2.38888e+03 -2.58819e+05 5.98255e+02 -1.44373e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53272e+04 -8.90458e+04 8.42549e+05 2.96143e+02 2.07104e+02 Constr. rmsd 3.10101e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 24406999 vol min/aver 0.327! load imb.: force 10.3% pme mesh/force 1.079 Step Time 24407000 48814.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51414e+03 2.42642e+04 1.78749e+04 1.67950e+02 3.45347e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57340e+04 -1.85121e+03 -2.59351e+05 6.06728e+02 -1.44587e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57077e+04 -8.88793e+04 8.42543e+05 2.98180e+02 7.75411e+01 Constr. rmsd 2.99801e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24407999 vol min/aver 0.315! load imb.: force 9.6% pme mesh/force 1.088 Step Time 24408000 48816.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65443e+03 2.43988e+04 1.78430e+04 1.86042e+02 3.44836e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59258e+04 -2.51495e+03 -2.58930e+05 6.72501e+02 -1.44316e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58070e+04 -8.85090e+04 8.42580e+05 2.98711e+02 -5.25021e+02 Constr. rmsd 3.04563e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24408999 vol min/aver 0.330! load imb.: force 12.9% pme mesh/force 1.112 Step Time 24409000 48818.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64355e+03 2.46333e+04 1.79877e+04 1.84386e+02 3.40046e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56860e+04 -2.40666e+03 -2.57923e+05 6.62909e+02 -1.43131e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56368e+04 -8.74947e+04 8.42706e+05 2.97800e+02 1.14648e+02 Constr. rmsd 3.03646e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24409999 vol min/aver 0.306! load imb.: force 9.5% pme mesh/force 1.092 Step Time 24410000 48820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67602e+03 2.41908e+04 1.78868e+04 1.94103e+02 3.38924e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58591e+04 -2.94399e+03 -2.58235e+05 6.21488e+02 -1.44361e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55661e+04 -8.87953e+04 8.42814e+05 2.97422e+02 -6.06617e+02 Constr. rmsd 3.10044e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24410999 vol min/aver 0.330! load imb.: force 10.3% pme mesh/force 1.055 Step Time 24411000 48822.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56530e+03 2.42459e+04 1.79535e+04 2.14434e+02 3.42515e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59225e+04 -2.11899e+03 -2.58922e+05 6.40891e+02 -1.44073e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57825e+04 -8.82904e+04 8.42809e+05 2.98580e+02 -1.93670e+02 Constr. rmsd 3.15622e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24411999 vol min/aver 0.344! load imb.: force 9.8% pme mesh/force 1.078 Step Time 24412000 48824.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42276e+03 2.43610e+04 1.78392e+04 1.79397e+02 3.47000e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59690e+04 -2.87225e+03 -2.58081e+05 5.98911e+02 -1.44113e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59486e+04 -8.81643e+04 8.42874e+05 2.99469e+02 3.30912e+02 Constr. rmsd 3.10063e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 24412999 vol min/aver 0.333! load imb.: force 9.3% pme mesh/force 1.089 Step Time 24413000 48826.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58115e+03 2.47373e+04 1.77373e+04 1.92462e+02 3.37526e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60257e+04 -2.28989e+03 -2.59149e+05 6.12370e+02 -1.44178e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54313e+04 -8.87462e+04 8.42964e+05 2.96700e+02 -4.42032e+01 Constr. rmsd 3.13762e-06 DD step 24413999 vol min/aver 0.328 load imb.: force 10.7% pme mesh/force 1.099 Step Time 24414000 48828.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33806e+03 2.41236e+04 1.78589e+04 1.73005e+02 3.48371e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61558e+04 -2.40748e+03 -2.58508e+05 6.49510e+02 -1.44133e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54652e+04 -8.86679e+04 8.42920e+05 2.96882e+02 2.86136e+02 Constr. rmsd 3.03120e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24414999 vol min/aver 0.332! load imb.: force 10.4% pme mesh/force 1.132 Step Time 24415000 48830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35788e+03 2.43553e+04 1.77890e+04 1.43441e+02 3.39516e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60982e+04 -2.78946e+03 -2.58102e+05 6.34809e+02 -1.44118e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60203e+04 -8.80977e+04 8.42966e+05 2.99853e+02 -1.16144e+02 Constr. rmsd 3.13694e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24415999 vol min/aver 0.313! load imb.: force 7.2% pme mesh/force 1.109 Step Time 24416000 48832.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56725e+03 2.43524e+04 1.79009e+04 1.89845e+02 3.28036e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57848e+04 -2.44834e+03 -2.58522e+05 6.28817e+02 -1.44266e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51742e+04 -8.90922e+04 8.42899e+05 2.95324e+02 -3.25590e+02 Constr. rmsd 2.92780e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24416999 vol min/aver 0.318! load imb.: force 13.2% pme mesh/force 1.069 Step Time 24417000 48834.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42285e+03 2.43595e+04 1.79645e+04 1.94933e+02 3.45048e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60024e+04 -1.69691e+03 -2.59589e+05 6.43436e+02 -1.44248e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53870e+04 -8.88612e+04 8.42887e+05 2.96463e+02 4.77596e+01 Constr. rmsd 3.02674e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24417999 vol min/aver 0.334! load imb.: force 10.6% pme mesh/force 1.064 Step Time 24418000 48836.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44098e+03 2.44163e+04 1.77450e+04 1.31092e+02 3.45714e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58685e+04 -1.87286e+03 -2.58316e+05 6.33527e+02 -1.43496e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52236e+04 -8.82724e+04 8.42990e+05 2.95588e+02 1.59750e+02 Constr. rmsd 3.12037e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24418999 vol min/aver 0.337! load imb.: force 9.2% pme mesh/force 1.124 Step Time 24419000 48838.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57516e+03 2.45063e+04 1.79354e+04 1.71304e+02 3.41055e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58640e+04 -3.07060e+03 -2.58743e+05 6.28482e+02 -1.44722e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52231e+04 -8.94993e+04 8.43079e+05 2.95586e+02 -2.31057e+02 Constr. rmsd 2.83624e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24419999 vol min/aver 0.331! load imb.: force 10.4% pme mesh/force 1.096 Step Time 24420000 48840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67733e+03 2.40659e+04 1.78938e+04 1.87247e+02 3.46820e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61845e+04 -2.72916e+03 -2.58728e+05 6.01141e+02 -1.44379e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53610e+04 -8.90184e+04 8.43026e+05 2.96324e+02 -3.89581e+02 Constr. rmsd 2.99540e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24420999 vol min/aver 0.312! load imb.: force 9.6% pme mesh/force 1.079 Step Time 24421000 48842.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36811e+03 2.42269e+04 1.78537e+04 1.80253e+02 3.41082e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59696e+04 -2.28459e+03 -2.59055e+05 6.40546e+02 -1.44690e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50815e+04 -8.96080e+04 8.42975e+05 2.94828e+02 -1.11276e+02 Constr. rmsd 3.00535e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24421999 vol min/aver 0.322! load imb.: force 12.0% pme mesh/force 1.116 Step Time 24422000 48844.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62665e+03 2.42033e+04 1.77497e+04 1.37973e+02 3.46870e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64142e+04 -1.95791e+03 -2.59439e+05 6.33372e+02 -1.44163e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51104e+04 -8.90525e+04 8.43066e+05 2.94982e+02 1.34527e+01 Constr. rmsd 3.05856e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24422999 vol min/aver 0.340! load imb.: force 8.2% pme mesh/force 1.106 Step Time 24423000 48846.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35659e+03 2.41703e+04 1.78538e+04 1.88670e+02 3.36906e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61779e+04 -1.84239e+03 -2.60044e+05 6.00711e+02 -1.45170e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52351e+04 -8.99346e+04 8.43230e+05 2.95650e+02 1.38337e+02 Constr. rmsd 3.05190e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24423999 vol min/aver 0.327! load imb.: force 9.7% pme mesh/force 1.080 Step Time 24424000 48848.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58981e+03 2.43807e+04 1.77394e+04 2.02020e+02 3.45167e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63149e+04 -2.66169e+03 -2.58993e+05 6.18634e+02 -1.44358e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53173e+04 -8.90407e+04 8.43379e+05 2.96090e+02 7.91958e+01 Constr. rmsd 2.92299e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24424999 vol min/aver 0.319! load imb.: force 12.3% pme mesh/force 1.078 Step Time 24425000 48850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49173e+03 2.41639e+04 1.78779e+04 1.64715e+02 3.52645e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63145e+04 -2.50350e+03 -2.59185e+05 6.19584e+02 -1.44530e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54855e+04 -8.90446e+04 8.43429e+05 2.96990e+02 3.89408e+02 Constr. rmsd 3.04343e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24425999 vol min/aver 0.337! load imb.: force 10.0% pme mesh/force 1.106 Step Time 24426000 48852.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48373e+03 2.43080e+04 1.78598e+04 1.90949e+02 3.38810e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61359e+04 -1.80803e+03 -2.60080e+05 6.09103e+02 -1.44913e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50884e+04 -8.98243e+04 8.43444e+05 2.94865e+02 2.73790e+02 Constr. rmsd 2.99325e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24426999 vol min/aver 0.319! load imb.: force 8.9% pme mesh/force 1.091 Step Time 24427000 48854.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55371e+03 2.45465e+04 1.77877e+04 1.81220e+02 3.39185e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61484e+04 -3.41208e+03 -2.57964e+05 6.05316e+02 -1.44161e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53714e+04 -8.87899e+04 8.43486e+05 2.96380e+02 -1.70739e+02 Constr. rmsd 3.09108e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24427999 vol min/aver 0.321! load imb.: force 8.2% pme mesh/force 1.086 Step Time 24428000 48856.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42143e+03 2.42109e+04 1.78492e+04 1.70332e+02 3.55605e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63700e+04 -2.40060e+03 -2.59364e+05 6.04175e+02 -1.44583e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52886e+04 -8.92940e+04 8.43433e+05 2.95936e+02 -9.27589e+00 Constr. rmsd 3.03245e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24428999 vol min/aver 0.338! load imb.: force 10.7% pme mesh/force 1.081 Step Time 24429000 48858.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53864e+03 2.41916e+04 1.79006e+04 2.32348e+02 3.51887e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62698e+04 -2.23386e+03 -2.59398e+05 6.45054e+02 -1.44335e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56676e+04 -8.86671e+04 8.43453e+05 2.97965e+02 1.74447e+02 Constr. rmsd 2.98072e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24429999 vol min/aver 0.346! load imb.: force 8.9% pme mesh/force 1.076 Step Time 24430000 48860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46120e+03 2.44638e+04 1.78240e+04 2.05678e+02 3.41177e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63586e+04 -2.21982e+03 -2.59632e+05 6.32080e+02 -1.44495e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55109e+04 -8.89843e+04 8.43512e+05 2.97126e+02 -2.36216e+01 Constr. rmsd 2.93342e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24430999 vol min/aver 0.329! load imb.: force 11.4% pme mesh/force 1.077 Step Time 24431000 48862.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38085e+03 2.42865e+04 1.79816e+04 1.56952e+02 3.47729e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64361e+04 -2.82007e+03 -2.59352e+05 6.45441e+02 -1.44807e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55692e+04 -8.92379e+04 8.43530e+05 2.97439e+02 5.15180e+01 Constr. rmsd 2.96245e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24431999 vol min/aver 0.338! load imb.: force 12.3% pme mesh/force 1.075 Step Time 24432000 48864.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52261e+03 2.42278e+04 1.79560e+04 2.01557e+02 3.48621e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63596e+04 -1.93713e+03 -2.59784e+05 6.18240e+02 -1.44349e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51907e+04 -8.91582e+04 8.43595e+05 2.95413e+02 4.22605e+02 Constr. rmsd 3.08046e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24432999 vol min/aver 0.347! load imb.: force 9.5% pme mesh/force 1.087 Step Time 24433000 48866.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31210e+03 2.44302e+04 1.77061e+04 2.03210e+02 3.42055e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62112e+04 -2.87043e+03 -2.58933e+05 5.92849e+02 -1.44927e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50670e+04 -8.98599e+04 8.43697e+05 2.94750e+02 -1.81840e+02 Constr. rmsd 3.06207e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 24433999 vol min/aver 0.329! load imb.: force 9.1% pme mesh/force 1.079 Step Time 24434000 48868.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38259e+03 2.42345e+04 1.79705e+04 1.82733e+02 3.48717e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65692e+04 -3.09117e+03 -2.59034e+05 6.68651e+02 -1.44629e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55855e+04 -8.90439e+04 8.43768e+05 2.97526e+02 -1.85712e+02 Constr. rmsd 3.13430e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24434999 vol min/aver 0.338! load imb.: force 16.2% pme mesh/force 1.133 Step Time 24435000 48870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51459e+03 2.43472e+04 1.79206e+04 1.51669e+02 3.47369e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62263e+04 -2.51409e+03 -2.59239e+05 5.94069e+02 -1.44525e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58446e+04 -8.86809e+04 8.43750e+05 2.98912e+02 -1.49927e+02 Constr. rmsd 3.02914e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24435999 vol min/aver 0.338! load imb.: force 8.9% pme mesh/force 1.085 Step Time 24436000 48872.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55767e+03 2.40050e+04 1.79787e+04 1.77567e+02 3.55536e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61798e+04 -1.86671e+03 -2.60324e+05 6.14369e+02 -1.45122e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55380e+04 -8.95842e+04 8.43703e+05 2.97271e+02 3.52947e+01 Constr. rmsd 2.92723e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24436999 vol min/aver 0.329! load imb.: force 10.1% pme mesh/force 1.065 Step Time 24437000 48874.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23528e+03 2.42531e+04 1.79778e+04 2.00108e+02 3.56486e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63579e+04 -1.99168e+03 -2.59862e+05 6.36444e+02 -1.44628e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50697e+04 -8.95588e+04 8.43756e+05 2.94764e+02 5.54427e+02 Constr. rmsd 2.93987e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24437999 vol min/aver 0.346! load imb.: force 13.1% pme mesh/force 1.061 Step Time 24438000 48876.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64141e+03 2.43325e+04 1.78621e+04 1.81390e+02 3.41563e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63119e+04 -2.41130e+03 -2.59357e+05 6.19690e+02 -1.44404e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52613e+04 -8.91425e+04 8.43682e+05 2.95790e+02 -5.59538e+01 Constr. rmsd 3.02355e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24438999 vol min/aver 0.335! load imb.: force 11.5% pme mesh/force 1.050 Step Time 24439000 48878.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55446e+03 2.42557e+04 1.78200e+04 1.78131e+02 3.41832e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64001e+04 -2.39584e+03 -2.59537e+05 6.26585e+02 -1.44679e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62486e+04 -8.84308e+04 8.43764e+05 3.01075e+02 -3.42601e+02 Constr. rmsd 3.04439e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24439999 vol min/aver 0.347! load imb.: force 10.4% pme mesh/force 1.077 Step Time 24440000 48880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45992e+03 2.42311e+04 1.79281e+04 1.57909e+02 3.40406e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64805e+04 -2.04701e+03 -2.59760e+05 6.61765e+02 -1.44484e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56971e+04 -8.87868e+04 8.43838e+05 2.98123e+02 1.71003e+02 Constr. rmsd 3.02650e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24440999 vol min/aver 0.333! load imb.: force 12.6% pme mesh/force 1.074 Step Time 24441000 48882.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37794e+03 2.47103e+04 1.77654e+04 2.07235e+02 3.40026e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63392e+04 -2.47035e+03 -2.59497e+05 6.28415e+02 -1.44539e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47499e+04 -8.97887e+04 8.43946e+05 2.93053e+02 -2.01580e+02 Constr. rmsd 2.92111e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24441999 vol min/aver 0.347! load imb.: force 16.2% pme mesh/force 1.078 Step Time 24442000 48884.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39720e+03 2.42404e+04 1.77528e+04 1.82368e+02 3.45345e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63844e+04 -2.86196e+03 -2.58925e+05 6.16385e+02 -1.44760e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44022e+04 -9.03582e+04 8.43982e+05 2.91192e+02 -2.89457e+02 Constr. rmsd 2.96595e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24442999 vol min/aver 0.338! load imb.: force 9.4% pme mesh/force 1.090 Step Time 24443000 48886.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69147e+03 2.47649e+04 1.78912e+04 1.78610e+02 3.38617e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62437e+04 -2.40701e+03 -2.59105e+05 6.03983e+02 -1.43752e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57139e+04 -8.80384e+04 8.44012e+05 2.98213e+02 1.03710e+02 Constr. rmsd 2.88161e-06 DD step 24443999 vol min/aver 0.341 load imb.: force 8.9% pme mesh/force 1.085 Step Time 24444000 48888.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66244e+03 2.43249e+04 1.78739e+04 1.82347e+02 3.40627e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63740e+04 -2.93426e+03 -2.58257e+05 5.99883e+02 -1.43767e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61957e+04 -8.75717e+04 8.43772e+05 3.00792e+02 -2.38908e+02 Constr. rmsd 3.06900e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24444999 vol min/aver 0.333! load imb.: force 12.7% pme mesh/force 1.077 Step Time 24445000 48890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63443e+03 2.41892e+04 1.77911e+04 1.71657e+02 3.33391e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62316e+04 -2.25607e+03 -2.58740e+05 6.39569e+02 -1.44005e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57465e+04 -8.82581e+04 8.44064e+05 2.98387e+02 -3.45894e+02 Constr. rmsd 3.11949e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24445999 vol min/aver 0.342! load imb.: force 10.6% pme mesh/force 1.081 Step Time 24446000 48892.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54005e+03 2.42017e+04 1.78327e+04 1.71073e+02 3.52452e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62336e+04 -2.18633e+03 -2.59715e+05 6.32282e+02 -1.44765e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51753e+04 -8.95901e+04 8.44053e+05 2.95330e+02 7.04905e+02 Constr. rmsd 3.08683e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24446999 vol min/aver 0.334! load imb.: force 11.4% pme mesh/force 1.098 Step Time 24447000 48894.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42917e+03 2.43653e+04 1.77965e+04 1.79346e+02 3.34778e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63514e+04 -2.09142e+03 -2.59722e+05 6.01796e+02 -1.44742e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52613e+04 -8.94803e+04 8.44148e+05 2.95790e+02 1.31132e+02 Constr. rmsd 3.07014e-06 DD step 24447999 vol min/aver 0.317 load imb.: force 9.2% pme mesh/force 1.078 Step Time 24448000 48896.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60932e+03 2.40638e+04 1.78382e+04 2.09482e+02 3.39205e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61296e+04 -1.98256e+03 -2.60135e+05 6.20522e+02 -1.45255e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54202e+04 -8.98348e+04 8.44514e+05 2.96641e+02 -4.80148e+02 Constr. rmsd 3.02216e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24448999 vol min/aver 0.317! load imb.: force 12.3% pme mesh/force 1.064 Step Time 24449000 48898.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51005e+03 2.40711e+04 1.79166e+04 2.11678e+02 3.48786e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63041e+04 -1.74319e+03 -2.59878e+05 6.17789e+02 -1.44502e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54297e+04 -8.90728e+04 8.44355e+05 2.96692e+02 4.33279e+02 Constr. rmsd 2.95915e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24449999 vol min/aver 0.316! load imb.: force 11.7% pme mesh/force 1.056 Step Time 24450000 48900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42964e+03 2.36378e+04 1.79269e+04 2.10908e+02 3.58374e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63804e+04 -1.97789e+03 -2.60181e+05 6.14257e+02 -1.45376e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53355e+04 -9.00400e+04 8.44448e+05 2.96187e+02 2.66042e+02 Constr. rmsd 2.98636e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24450999 vol min/aver 0.349! load imb.: force 10.4% pme mesh/force 1.066 Step Time 24451000 48902.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37613e+03 2.44619e+04 1.78245e+04 1.88689e+02 3.45613e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60018e+04 -2.59035e+03 -2.58858e+05 6.13287e+02 -1.44526e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49656e+04 -8.95606e+04 8.44399e+05 2.94208e+02 3.31750e+02 Constr. rmsd 2.88691e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24451999 vol min/aver 0.331! load imb.: force 8.8% pme mesh/force 1.078 Step Time 24452000 48904.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61720e+03 2.42487e+04 1.79145e+04 2.19858e+02 3.51440e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60458e+04 -2.22170e+03 -2.58907e+05 6.06928e+02 -1.43961e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56937e+04 -8.82671e+04 8.44505e+05 2.98105e+02 1.91763e+02 Constr. rmsd 3.05627e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24452999 vol min/aver 0.326! load imb.: force 7.6% pme mesh/force 1.104 Step Time 24453000 48906.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51462e+03 2.42409e+04 1.79507e+04 2.21671e+02 3.46265e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62447e+04 -2.42590e+03 -2.59186e+05 5.85190e+02 -1.44391e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49143e+04 -8.94769e+04 8.44465e+05 2.93933e+02 1.24472e+02 Constr. rmsd 2.96419e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24453999 vol min/aver 0.324! load imb.: force 8.9% pme mesh/force 1.132 Step Time 24454000 48908.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46579e+03 2.40608e+04 1.78900e+04 1.83830e+02 3.48505e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64743e+04 -2.17534e+03 -2.59657e+05 5.79927e+02 -1.44693e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47303e+04 -8.99624e+04 8.44465e+05 2.92948e+02 -6.69838e+01 Constr. rmsd 3.00620e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24454999 vol min/aver 0.320! load imb.: force 7.8% pme mesh/force 1.080 Step Time 24455000 48910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43263e+03 2.43904e+04 1.79251e+04 1.52202e+02 3.51700e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62525e+04 -2.64735e+03 -2.59808e+05 5.91656e+02 -1.45194e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45409e+04 -9.06530e+04 8.44613e+05 2.91934e+02 1.78057e+01 Constr. rmsd 2.89823e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24455999 vol min/aver 0.312! load imb.: force 9.1% pme mesh/force 1.076 Step Time 24456000 48912.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62415e+03 2.45270e+04 1.78742e+04 1.65207e+02 3.34222e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63238e+04 -3.11588e+03 -2.58314e+05 5.88665e+02 -1.43985e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59042e+04 -8.80807e+04 8.44683e+05 2.99231e+02 -1.62278e+02 Constr. rmsd 3.08950e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24456999 vol min/aver 0.347! load imb.: force 12.6% pme mesh/force 1.082 Step Time 24457000 48914.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46657e+03 2.39510e+04 1.79490e+04 1.78465e+02 3.39140e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62032e+04 -2.98852e+03 -2.59015e+05 5.91805e+02 -1.45272e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57117e+04 -8.95605e+04 8.44459e+05 2.98201e+02 -2.47183e+02 Constr. rmsd 3.05503e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24457999 vol min/aver 0.313! load imb.: force 9.4% pme mesh/force 1.082 Step Time 24458000 48916.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32410e+03 2.40362e+04 1.78889e+04 1.90174e+02 3.45951e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63104e+04 -2.48558e+03 -2.59534e+05 5.66597e+02 -1.45244e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45757e+04 -9.06679e+04 8.44492e+05 2.92120e+02 -2.05634e+02 Constr. rmsd 3.04788e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24458999 vol min/aver 0.324! load imb.: force 9.9% pme mesh/force 1.060 Step Time 24459000 48918.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61497e+03 2.38719e+04 1.79185e+04 1.77852e+02 3.55432e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61852e+04 -2.00763e+03 -2.59509e+05 6.25716e+02 -1.44568e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52472e+04 -8.93207e+04 8.44456e+05 2.95715e+02 -1.73644e+02 Constr. rmsd 2.99234e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24459999 vol min/aver 0.344! load imb.: force 8.5% pme mesh/force 1.076 Step Time 24460000 48920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51641e+03 2.43911e+04 1.79666e+04 1.66327e+02 3.50008e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60246e+04 -2.23174e+03 -2.59103e+05 6.59099e+02 -1.44110e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53979e+04 -8.87123e+04 8.44654e+05 2.96522e+02 -7.73483e-01 Constr. rmsd 2.97236e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24460999 vol min/aver 0.356! load imb.: force 10.7% pme mesh/force 1.050 Step Time 24461000 48922.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49521e+03 2.41441e+04 1.79375e+04 1.78160e+02 3.41734e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60957e+04 -2.72738e+03 -2.59181e+05 6.09334e+02 -1.45031e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56844e+04 -8.93465e+04 8.44830e+05 2.98055e+02 4.82958e+01 Constr. rmsd 2.96089e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24461999 vol min/aver 0.350! load imb.: force 10.7% pme mesh/force 1.110 Step Time 24462000 48924.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52715e+03 2.45637e+04 1.78485e+04 1.84289e+02 3.43199e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59831e+04 -2.17694e+03 -2.60042e+05 5.59396e+02 -1.45121e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56985e+04 -8.94225e+04 8.44988e+05 2.98130e+02 2.69043e+02 Constr. rmsd 3.00410e-06 DD step 24462999 vol min/aver 0.353 load imb.: force 10.7% pme mesh/force 1.070 Step Time 24463000 48926.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46596e+03 2.41858e+04 1.78774e+04 1.97180e+02 3.49837e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61822e+04 -2.74004e+03 -2.59396e+05 6.15666e+02 -1.45114e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50570e+04 -9.00567e+04 8.45000e+05 2.94697e+02 -5.98513e-01 Constr. rmsd 3.07297e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24463999 vol min/aver 0.334! load imb.: force 11.7% pme mesh/force 1.085 Step Time 24464000 48928.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53214e+03 2.41725e+04 1.77939e+04 1.72522e+02 3.56480e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61846e+04 -2.64966e+03 -2.58575e+05 6.20071e+02 -1.44184e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52812e+04 -8.89026e+04 8.44909e+05 2.95897e+02 3.76195e+02 Constr. rmsd 2.98413e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24464999 vol min/aver 0.351! load imb.: force 10.5% pme mesh/force 1.098 Step Time 24465000 48930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69463e+03 2.45164e+04 1.77351e+04 1.71350e+02 3.49276e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60096e+04 -3.12978e+03 -2.57803e+05 6.30073e+02 -1.43683e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50519e+04 -8.86308e+04 8.44901e+05 2.94669e+02 -1.62602e+02 Constr. rmsd 3.08884e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24465999 vol min/aver 0.344! load imb.: force 8.7% pme mesh/force 1.091 Step Time 24466000 48932.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55213e+03 2.43519e+04 1.78094e+04 1.76462e+02 3.45781e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61738e+04 -1.66914e+03 -2.59665e+05 6.20682e+02 -1.44192e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61375e+04 -8.80542e+04 8.44857e+05 3.00480e+02 -4.65589e+02 Constr. rmsd 3.01550e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24466999 vol min/aver 0.345! load imb.: force 11.1% pme mesh/force 1.064 Step Time 24467000 48934.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31749e+03 2.42803e+04 1.78886e+04 1.57129e+02 3.57761e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61682e+04 -2.11628e+03 -2.59090e+05 6.32072e+02 -1.44185e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52373e+04 -8.89473e+04 8.44882e+05 2.95662e+02 4.26079e+02 Constr. rmsd 2.98259e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24467999 vol min/aver 0.336! load imb.: force 13.0% pme mesh/force 1.092 Step Time 24468000 48936.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49287e+03 2.44889e+04 1.79898e+04 1.68284e+02 3.38427e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61583e+04 -2.95145e+03 -2.58738e+05 5.94822e+02 -1.44412e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50042e+04 -8.94077e+04 8.45018e+05 2.94414e+02 2.24249e+01 Constr. rmsd 2.92989e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24468999 vol min/aver 0.316! load imb.: force 10.4% pme mesh/force 1.065 Step Time 24469000 48938.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27810e+03 2.43234e+04 1.78502e+04 1.66915e+02 3.50592e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57906e+04 -2.70329e+03 -2.58617e+05 5.95823e+02 -1.44809e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52080e+04 -8.96008e+04 8.45080e+05 2.95505e+02 -1.62816e+02 Constr. rmsd 2.98152e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24469999 vol min/aver 0.327! load imb.: force 11.0% pme mesh/force 1.086 Step Time 24470000 48940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49136e+03 2.42573e+04 1.79395e+04 1.81941e+02 3.55521e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62292e+04 -2.64731e+03 -2.58369e+05 6.22032e+02 -1.43740e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56015e+04 -8.81387e+04 8.45071e+05 2.97611e+02 2.70417e+02 Constr. rmsd 3.04893e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24470999 vol min/aver 0.346! load imb.: force 11.0% pme mesh/force 1.075 Step Time 24471000 48942.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51440e+03 2.45599e+04 1.78898e+04 2.10977e+02 3.34088e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55963e+04 -2.34978e+03 -2.58562e+05 6.27483e+02 -1.44172e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58724e+04 -8.82993e+04 8.45054e+05 2.99061e+02 -4.77111e+01 Constr. rmsd 3.16480e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24471999 vol min/aver 0.361! load imb.: force 9.6% pme mesh/force 1.068 Step Time 24472000 48944.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46142e+03 2.43818e+04 1.79652e+04 1.70537e+02 3.34299e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59153e+04 -3.14847e+03 -2.58736e+05 6.01766e+02 -1.45046e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58777e+04 -8.91681e+04 8.45259e+05 2.99089e+02 -4.31298e+02 Constr. rmsd 3.13110e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24472999 vol min/aver 0.340! load imb.: force 11.8% pme mesh/force 1.064 Step Time 24473000 48946.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45514e+03 2.47211e+04 1.78455e+04 1.85773e+02 3.60168e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58592e+04 -2.42412e+03 -2.58974e+05 5.89435e+02 -1.44140e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61384e+04 -8.80019e+04 8.45406e+05 3.00485e+02 2.65197e+02 Constr. rmsd 2.96911e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24473999 vol min/aver 0.335! load imb.: force 9.4% pme mesh/force 1.111 Step Time 24474000 48948.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69933e+03 2.46262e+04 1.77623e+04 2.01779e+02 3.48772e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60597e+04 -1.94719e+03 -2.58996e+05 5.93999e+02 -1.43512e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55992e+04 -8.79128e+04 8.45207e+05 2.97599e+02 5.93079e+01 Constr. rmsd 3.00435e-06 DD step 24474999 vol min/aver 0.319 load imb.: force 11.9% pme mesh/force 1.119 Step Time 24475000 48950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62467e+03 2.43534e+04 1.80485e+04 1.99768e+02 3.59178e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60709e+04 -2.53802e+03 -2.59088e+05 6.39175e+02 -1.44098e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51619e+04 -8.89363e+04 8.45250e+05 2.95258e+02 1.61419e+02 Constr. rmsd 2.95565e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24475999 vol min/aver 0.329! load imb.: force 13.5% pme mesh/force 1.075 Step Time 24476000 48952.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48926e+03 2.42423e+04 1.78093e+04 1.95760e+02 3.35432e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61482e+04 -2.07114e+03 -2.58987e+05 5.92125e+02 -1.44227e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57782e+04 -8.84484e+04 8.45356e+05 2.98557e+02 2.76593e+02 Constr. rmsd 3.12182e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24476999 vol min/aver 0.332! load imb.: force 10.6% pme mesh/force 1.071 Step Time 24477000 48954.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58166e+03 2.43699e+04 1.80814e+04 1.82925e+02 3.48665e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62419e+04 -2.11910e+03 -2.59569e+05 6.33515e+02 -1.44111e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56083e+04 -8.85023e+04 8.45350e+05 2.97648e+02 -1.37163e+02 Constr. rmsd 3.01326e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24477999 vol min/aver 0.326! load imb.: force 8.9% pme mesh/force 1.115 Step Time 24478000 48956.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68105e+03 2.45208e+04 1.79055e+04 1.59860e+02 3.37179e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62560e+04 -2.47701e+03 -2.58674e+05 6.11513e+02 -1.43645e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55436e+04 -8.81014e+04 8.45383e+05 2.97301e+02 -1.57394e+02 Constr. rmsd 2.98531e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24478999 vol min/aver 0.320! load imb.: force 10.3% pme mesh/force 1.090 Step Time 24479000 48958.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41372e+03 2.40943e+04 1.77207e+04 1.68033e+02 3.48433e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61650e+04 -1.78786e+03 -2.59892e+05 6.50383e+02 -1.44983e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52994e+04 -8.96840e+04 8.45396e+05 2.95994e+02 4.37818e+02 Constr. rmsd 3.01321e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24479999 vol min/aver 0.323! load imb.: force 11.4% pme mesh/force 1.054 Step Time 24480000 48960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53441e+03 2.42308e+04 1.77254e+04 2.19601e+02 3.38685e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60969e+04 -2.41234e+03 -2.58967e+05 6.25870e+02 -1.44560e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49971e+04 -8.95624e+04 8.45426e+05 2.94376e+02 -1.86835e+02 Constr. rmsd 2.89466e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24480999 vol min/aver 0.344! load imb.: force 9.2% pme mesh/force 1.081 Step Time 24481000 48962.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55658e+03 2.47512e+04 1.77803e+04 1.60529e+02 3.49260e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62016e+04 -1.91814e+03 -2.59337e+05 6.01267e+02 -1.43711e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48161e+04 -8.88946e+04 8.45480e+05 2.93407e+02 5.18977e+01 Constr. rmsd 3.13305e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24481999 vol min/aver 0.332! load imb.: force 13.0% pme mesh/force 1.074 Step Time 24482000 48964.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37750e+03 2.42128e+04 1.80323e+04 1.96608e+02 3.50360e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61477e+04 -1.98773e+03 -2.59125e+05 6.08345e+02 -1.44034e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51554e+04 -8.88789e+04 8.45538e+05 2.95223e+02 2.77295e+02 Constr. rmsd 3.11168e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24482999 vol min/aver 0.339! load imb.: force 10.8% pme mesh/force 1.066 Step Time 24483000 48966.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42939e+03 2.44219e+04 1.77119e+04 1.82483e+02 3.33808e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61274e+04 -2.27818e+03 -2.59602e+05 5.95629e+02 -1.45074e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50429e+04 -9.00308e+04 8.45532e+05 2.94621e+02 -8.27951e+01 Constr. rmsd 2.85646e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24483999 vol min/aver 0.330! load imb.: force 10.2% pme mesh/force 1.064 Step Time 24484000 48968.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39458e+03 2.42080e+04 1.78879e+04 1.67988e+02 3.51858e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63940e+04 -1.84503e+03 -2.59170e+05 6.28328e+02 -1.43816e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51789e+04 -8.86366e+04 8.45612e+05 2.95349e+02 4.55480e+02 Constr. rmsd 3.01493e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24484999 vol min/aver 0.349! load imb.: force 11.8% pme mesh/force 1.070 Step Time 24485000 48970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45483e+03 2.41614e+04 1.78729e+04 1.79719e+02 3.48663e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63175e+04 -2.21754e+03 -2.59161e+05 6.48505e+02 -1.44257e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56397e+04 -8.86174e+04 8.45560e+05 2.97816e+02 4.27606e+02 Constr. rmsd 2.98954e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24485999 vol min/aver 0.344! load imb.: force 9.1% pme mesh/force 1.072 Step Time 24486000 48972.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46168e+03 2.40865e+04 1.79616e+04 1.57787e+02 3.50539e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63247e+04 -1.77356e+03 -2.59561e+05 6.20390e+02 -1.44217e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49228e+04 -8.92942e+04 8.45599e+05 2.93978e+02 3.68877e+02 Constr. rmsd 3.04300e-06 DD step 24486999 vol min/aver 0.333 load imb.: force 9.8% pme mesh/force 1.112 Step Time 24487000 48974.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48827e+03 2.37843e+04 1.79635e+04 2.01885e+02 3.55822e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63780e+04 -2.37409e+03 -2.60087e+05 6.03634e+02 -1.45484e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51548e+04 -9.03289e+04 8.45760e+05 2.95220e+02 6.60890e+00 Constr. rmsd 3.02702e-06 DD step 24487999 vol min/aver 0.338 load imb.: force 7.3% pme mesh/force 1.074 Step Time 24488000 48976.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44077e+03 2.46442e+04 1.76709e+04 2.10730e+02 3.51259e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63926e+04 -2.33978e+03 -2.59048e+05 6.30764e+02 -1.43885e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51490e+04 -8.87361e+04 8.45855e+05 2.95189e+02 1.50578e+02 Constr. rmsd 2.98073e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24488999 vol min/aver 0.340! load imb.: force 15.4% pme mesh/force 1.096 Step Time 24489000 48978.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61607e+03 2.41066e+04 1.79422e+04 2.00911e+02 3.48294e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62494e+04 -2.61926e+03 -2.60144e+05 6.28384e+02 -1.45536e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51110e+04 -9.04253e+04 8.45825e+05 2.94986e+02 -2.92324e+02 Constr. rmsd 2.98586e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24489999 vol min/aver 0.328! load imb.: force 10.9% pme mesh/force 1.092 Step Time 24490000 48980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46753e+03 2.44871e+04 1.78002e+04 1.94480e+02 3.42362e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63801e+04 -1.95826e+03 -2.59645e+05 6.06148e+02 -1.44244e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51112e+04 -8.91333e+04 8.45874e+05 2.94987e+02 -6.01550e+01 Constr. rmsd 3.03699e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24490999 vol min/aver 0.329! load imb.: force 9.6% pme mesh/force 1.059 Step Time 24491000 48982.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46094e+03 2.43338e+04 1.78255e+04 2.15675e+02 3.35525e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63332e+04 -2.35007e+03 -2.59229e+05 6.18219e+02 -1.44436e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47767e+04 -8.96596e+04 8.46021e+05 2.93196e+02 6.05143e+01 Constr. rmsd 3.06964e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24491999 vol min/aver 0.333! load imb.: force 10.4% pme mesh/force 1.057 Step Time 24492000 48984.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37353e+03 2.47296e+04 1.80533e+04 1.95448e+02 3.40882e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63770e+04 -2.43094e+03 -2.59876e+05 6.11440e+02 -1.44557e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56258e+04 -8.89316e+04 8.46133e+05 2.97741e+02 1.35683e+02 Constr. rmsd 2.98518e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24492999 vol min/aver 0.319! load imb.: force 9.8% pme mesh/force 1.117 Step Time 24493000 48986.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36600e+03 2.43457e+04 1.79216e+04 1.96536e+02 3.45352e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65393e+04 -1.99153e+03 -2.59996e+05 6.24584e+02 -1.44540e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52589e+04 -8.92815e+04 8.46008e+05 2.95777e+02 1.79747e+02 Constr. rmsd 2.97786e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24493999 vol min/aver 0.316! load imb.: force 9.7% pme mesh/force 1.066 Step Time 24494000 48988.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48043e+03 2.41473e+04 1.78148e+04 1.56041e+02 3.53719e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66221e+04 -1.60064e+03 -2.61057e+05 6.30937e+02 -1.45269e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53997e+04 -8.98691e+04 8.45960e+05 2.96531e+02 1.33382e+02 Constr. rmsd 3.05472e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24494999 vol min/aver 0.321! load imb.: force 11.8% pme mesh/force 1.154 Step Time 24495000 48990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61417e+03 2.43600e+04 1.77180e+04 1.70877e+02 3.31296e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63306e+04 -2.23869e+03 -2.59109e+05 6.34316e+02 -1.44207e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48301e+04 -8.93765e+04 8.45932e+05 2.93482e+02 -5.88850e+02 Constr. rmsd 2.93379e-06 DD step 24495999 vol min/aver 0.299 load imb.: force 12.4% pme mesh/force 1.125 Step Time 24496000 48992.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40509e+03 2.47657e+04 1.77195e+04 1.65514e+02 3.37915e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64046e+04 -1.98610e+03 -2.59463e+05 5.75997e+02 -1.44033e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46233e+04 -8.94101e+04 8.45963e+05 2.92375e+02 -2.13304e+00 Constr. rmsd 2.92140e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24496999 vol min/aver 0.310! load imb.: force 11.9% pme mesh/force 1.098 Step Time 24497000 48994.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46608e+03 2.42765e+04 1.78143e+04 1.79677e+02 3.45227e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62512e+04 -2.58620e+03 -2.58803e+05 6.26787e+02 -1.44323e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45458e+04 -8.97768e+04 8.46222e+05 2.91960e+02 -2.07793e+02 Constr. rmsd 3.00347e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24497999 vol min/aver 0.315! load imb.: force 8.1% pme mesh/force 1.108 Step Time 24498000 48996.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45072e+03 2.41133e+04 1.78690e+04 1.48371e+02 3.44161e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62820e+04 -3.27626e+03 -2.58448e+05 6.39906e+02 -1.44779e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49917e+04 -8.97877e+04 8.46173e+05 2.94347e+02 -5.36289e+01 Constr. rmsd 2.95006e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24498999 vol min/aver 0.322! load imb.: force 10.7% pme mesh/force 1.096 Step Time 24499000 48998.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43284e+03 2.39773e+04 1.78292e+04 1.88398e+02 3.41285e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62017e+04 -3.03076e+03 -2.58768e+05 6.42186e+02 -1.45115e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47563e+04 -9.03584e+04 8.46183e+05 2.93087e+02 -2.24783e+02 Constr. rmsd 2.80843e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24499999 vol min/aver 0.306! load imb.: force 8.2% pme mesh/force 1.131 Step Time 24500000 49000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44198e+03 2.44853e+04 1.78198e+04 1.57594e+02 3.45784e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61270e+04 -2.23804e+03 -2.59177e+05 6.63210e+02 -1.44262e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48479e+04 -8.94145e+04 8.46306e+05 2.93578e+02 -1.51981e+02 Constr. rmsd 2.99135e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24500999 vol min/aver 0.302! load imb.: force 11.1% pme mesh/force 1.114 Step Time 24501000 49002.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72403e+03 2.39212e+04 1.79858e+04 2.10756e+02 3.46353e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62476e+04 -1.97816e+03 -2.59730e+05 6.22449e+02 -1.44533e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49931e+04 -8.95401e+04 8.46293e+05 2.94355e+02 6.36918e+01 Constr. rmsd 3.03023e-06 DD step 24501999 vol min/aver 0.325 load imb.: force 10.3% pme mesh/force 1.109 Step Time 24502000 49004.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60683e+03 2.45569e+04 1.79747e+04 1.89748e+02 3.29602e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60226e+04 -2.31865e+03 -2.59310e+05 6.03668e+02 -1.44378e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48742e+04 -8.95039e+04 8.46254e+05 2.93718e+02 -4.08616e+02 Constr. rmsd 3.06766e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24502999 vol min/aver 0.335! load imb.: force 10.6% pme mesh/force 1.089 Step Time 24503000 49006.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45825e+03 2.41033e+04 1.79057e+04 1.75681e+02 3.42014e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59161e+04 -2.17282e+03 -2.59528e+05 5.90461e+02 -1.45131e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49317e+04 -9.01995e+04 8.46334e+05 2.94026e+02 -4.60048e+02 Constr. rmsd 3.00132e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24503999 vol min/aver 0.314! load imb.: force 8.7% pme mesh/force 1.124 Step Time 24504000 49008.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51478e+03 2.47548e+04 1.78393e+04 1.48533e+02 3.47499e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57278e+04 -3.07540e+03 -2.58409e+05 6.13007e+02 -1.44411e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53008e+04 -8.91105e+04 8.46395e+05 2.96002e+02 -8.17379e+01 Constr. rmsd 3.03911e-06 DD step 24504999 vol min/aver 0.329 load imb.: force 10.1% pme mesh/force 1.111 Step Time 24505000 49010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41288e+03 2.44340e+04 1.81694e+04 1.78562e+02 3.62406e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62422e+04 -3.02846e+03 -2.57944e+05 6.58634e+02 -1.43253e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56861e+04 -8.75664e+04 8.46465e+05 2.98064e+02 -4.59259e+01 Constr. rmsd 3.13681e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24505999 vol min/aver 0.338! load imb.: force 11.7% pme mesh/force 1.105 Step Time 24506000 49012.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65099e+03 2.44340e+04 1.79693e+04 2.09028e+02 3.39177e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60284e+04 -2.21557e+03 -2.59224e+05 6.13998e+02 -1.44142e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52287e+04 -8.89132e+04 8.46458e+05 2.95616e+02 -2.56123e+02 Constr. rmsd 2.90617e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24506999 vol min/aver 0.324! load imb.: force 8.8% pme mesh/force 1.114 Step Time 24507000 49014.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48404e+03 2.45453e+04 1.79608e+04 1.66268e+02 3.39176e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58990e+04 -2.00601e+03 -2.58886e+05 6.08520e+02 -1.43836e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46144e+04 -8.92219e+04 8.46358e+05 2.92327e+02 1.16087e+02 Constr. rmsd 2.96452e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24507999 vol min/aver 0.338! load imb.: force 9.5% pme mesh/force 1.120 Step Time 24508000 49016.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65828e+03 2.44807e+04 1.78383e+04 1.65221e+02 3.44270e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61580e+04 -2.05046e+03 -2.58675e+05 6.53505e+02 -1.43329e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47207e+04 -8.86083e+04 8.46366e+05 2.92897e+02 1.61410e+01 Constr. rmsd 2.96676e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24508999 vol min/aver 0.317! load imb.: force 11.5% pme mesh/force 1.143 Step Time 24509000 49018.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60086e+03 2.42917e+04 1.79644e+04 1.75643e+02 3.39301e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58411e+04 -2.57256e+03 -2.57865e+05 5.98948e+02 -1.43572e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52945e+04 -8.82774e+04 8.46469e+05 2.95968e+02 -2.75660e+02 Constr. rmsd 2.95628e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24509999 vol min/aver 0.298! load imb.: force 12.0% pme mesh/force 1.098 Step Time 24510000 49020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.73017e+03 2.45115e+04 1.77888e+04 2.15128e+02 3.40444e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61908e+04 -2.89545e+03 -2.58699e+05 6.40905e+02 -1.44112e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56844e+04 -8.84278e+04 8.46531e+05 2.98055e+02 -5.93564e+02 Constr. rmsd 3.12038e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24510999 vol min/aver 0.334! load imb.: force 10.2% pme mesh/force 1.082 Step Time 24511000 49022.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61333e+03 2.44407e+04 1.80118e+04 1.99207e+02 3.42387e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58566e+04 -1.99144e+03 -2.58810e+05 6.09648e+02 -1.43647e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53677e+04 -8.82789e+04 8.46659e+05 2.96360e+02 2.45652e+02 Constr. rmsd 2.90293e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24511999 vol min/aver 0.281! load imb.: force 13.0% pme mesh/force 1.089 Step Time 24512000 49024.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42881e+03 2.44761e+04 1.79700e+04 1.73051e+02 3.56531e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61812e+04 -1.96855e+03 -2.59187e+05 6.31198e+02 -1.43730e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54681e+04 -8.82618e+04 8.46692e+05 2.96897e+02 3.11791e+02 Constr. rmsd 2.99131e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24512999 vol min/aver 0.288! load imb.: force 10.0% pme mesh/force 1.118 Step Time 24513000 49026.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62611e+03 2.40819e+04 1.78773e+04 1.98666e+02 3.41614e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61304e+04 -1.92356e+03 -2.59762e+05 6.26883e+02 -1.44728e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54071e+04 -8.93209e+04 8.46716e+05 2.96571e+02 -1.89203e+02 Constr. rmsd 2.91587e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24513999 vol min/aver 0.299! load imb.: force 10.6% pme mesh/force 1.060 Step Time 24514000 49028.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47450e+03 2.42494e+04 1.79194e+04 1.71104e+02 3.51002e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61966e+04 -2.13248e+03 -2.59212e+05 6.20914e+02 -1.44203e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51830e+04 -8.90199e+04 8.46812e+05 2.95371e+02 -8.28010e+01 Constr. rmsd 3.08569e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24514999 vol min/aver 0.305! load imb.: force 11.3% pme mesh/force 1.092 Step Time 24515000 49030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41413e+03 2.40976e+04 1.79446e+04 1.71897e+02 3.38306e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63340e+04 -2.18058e+03 -2.59901e+05 6.14623e+02 -1.45122e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47310e+04 -9.03907e+04 8.47114e+05 2.92952e+02 -1.32102e+02 Constr. rmsd 2.79896e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24515999 vol min/aver 0.316! load imb.: force 10.9% pme mesh/force 1.096 Step Time 24516000 49032.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64023e+03 2.39338e+04 1.78707e+04 1.46876e+02 3.40527e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63183e+04 -2.08654e+03 -2.59854e+05 5.92694e+02 -1.45033e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57091e+04 -8.93239e+04 8.46990e+05 2.98187e+02 -1.06663e+02 Constr. rmsd 2.86607e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24516999 vol min/aver 0.311! load imb.: force 10.4% pme mesh/force 1.091 Step Time 24517000 49034.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56729e+03 2.43112e+04 1.77726e+04 2.17381e+02 3.44420e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60449e+04 -2.21070e+03 -2.59495e+05 6.41773e+02 -1.44706e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46044e+04 -9.01017e+04 8.47020e+05 2.92274e+02 5.59712e+02 Constr. rmsd 2.96727e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24517999 vol min/aver 0.301! load imb.: force 8.5% pme mesh/force 1.087 Step Time 24518000 49036.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48603e+03 2.41891e+04 1.78258e+04 2.01398e+02 3.46447e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62543e+04 -2.54445e+03 -2.59133e+05 6.12118e+02 -1.44645e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53393e+04 -8.93053e+04 8.47015e+05 2.96208e+02 1.29077e+02 Constr. rmsd 3.06692e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24518999 vol min/aver 0.322! load imb.: force 8.7% pme mesh/force 1.109 Step Time 24519000 49038.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52138e+03 2.38528e+04 1.77665e+04 2.06101e+02 3.38148e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63663e+04 -2.59637e+03 -2.59829e+05 6.10026e+02 -1.45720e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45985e+04 -9.11219e+04 8.46904e+05 2.92242e+02 -2.50878e+02 Constr. rmsd 3.03485e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24519999 vol min/aver 0.326! load imb.: force 8.5% pme mesh/force 1.086 Step Time 24520000 49040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44762e+03 2.41991e+04 1.79161e+04 2.14959e+02 3.49180e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63568e+04 -2.06091e+03 -2.60719e+05 5.99219e+02 -1.45555e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49884e+04 -9.05663e+04 8.47137e+05 2.94330e+02 1.03429e+02 Constr. rmsd 2.97571e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24520999 vol min/aver 0.326! load imb.: force 11.4% pme mesh/force 1.104 Step Time 24521000 49042.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52503e+03 2.44308e+04 1.78877e+04 1.80291e+02 3.43951e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62108e+04 -2.97709e+03 -2.58962e+05 6.12244e+02 -1.44653e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60389e+04 -8.86139e+04 8.47252e+05 2.99952e+02 2.92749e+02 Constr. rmsd 3.02180e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24521999 vol min/aver 0.347! load imb.: force 9.8% pme mesh/force 1.056 Step Time 24522000 49044.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56669e+03 2.41811e+04 1.78182e+04 2.21169e+02 3.47295e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61937e+04 -1.41694e+03 -2.60392e+05 6.32321e+02 -1.44723e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60741e+04 -8.86487e+04 8.47362e+05 3.00141e+02 2.70550e+02 Constr. rmsd 3.06140e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24522999 vol min/aver 0.327! load imb.: force 12.4% pme mesh/force 1.105 Step Time 24523000 49046.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48630e+03 2.41933e+04 1.78444e+04 1.67808e+02 3.38651e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59436e+04 -2.38002e+03 -2.58764e+05 6.07291e+02 -1.44514e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56250e+04 -8.88895e+04 8.47211e+05 2.97737e+02 -3.11835e+02 Constr. rmsd 3.12811e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24523999 vol min/aver 0.339! load imb.: force 9.8% pme mesh/force 1.043 Step Time 24524000 49048.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58550e+03 2.45853e+04 1.78792e+04 1.78290e+02 3.47662e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62294e+04 -2.88290e+03 -2.58160e+05 6.82114e+02 -1.43426e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45567e+04 -8.88697e+04 8.47128e+05 2.92019e+02 -7.26900e+02 Constr. rmsd 3.07004e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24524999 vol min/aver 0.349! load imb.: force 10.3% pme mesh/force 1.080 Step Time 24525000 49050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39259e+03 2.44043e+04 1.79914e+04 1.67230e+02 3.43102e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60237e+04 -2.26283e+03 -2.58948e+05 6.07910e+02 -1.44193e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55312e+04 -8.86614e+04 8.47078e+05 2.97235e+02 -1.06163e+02 Constr. rmsd 2.98418e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24525999 vol min/aver 0.317! load imb.: force 11.2% pme mesh/force 1.083 Step Time 24526000 49052.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54278e+03 2.46272e+04 1.79834e+04 2.03100e+02 3.47709e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59277e+04 -2.29405e+03 -2.58743e+05 6.72717e+02 -1.43603e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56390e+04 -8.79636e+04 8.47291e+05 2.97812e+02 -5.41025e+02 Constr. rmsd 3.02681e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24526999 vol min/aver 0.318! load imb.: force 8.7% pme mesh/force 1.108 Step Time 24527000 49054.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49868e+03 2.46825e+04 1.78872e+04 1.70942e+02 3.53397e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61179e+04 -2.22354e+03 -2.59030e+05 6.24386e+02 -1.43738e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55389e+04 -8.81989e+04 8.47390e+05 2.97276e+02 2.79201e+02 Constr. rmsd 3.07180e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24527999 vol min/aver 0.315! load imb.: force 10.7% pme mesh/force 1.104 Step Time 24528000 49056.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41349e+03 2.39251e+04 1.77876e+04 1.54648e+02 3.45471e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61237e+04 -1.84859e+03 -2.60611e+05 6.19741e+02 -1.45980e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50617e+04 -9.09188e+04 8.47239e+05 2.94722e+02 -1.47854e+02 Constr. rmsd 2.99551e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24528999 vol min/aver 0.328! load imb.: force 13.3% pme mesh/force 1.033 Step Time 24529000 49058.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52821e+03 2.44549e+04 1.80051e+04 1.67984e+02 3.44143e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61676e+04 -1.84331e+03 -2.60140e+05 5.94873e+02 -1.44623e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50574e+04 -8.95660e+04 8.47399e+05 2.94699e+02 4.87246e+02 Constr. rmsd 2.94486e-06 DD step 24529999 vol min/aver 0.327 load imb.: force 8.8% pme mesh/force 1.071 Step Time 24530000 49060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35560e+03 2.40575e+04 1.79642e+04 2.16921e+02 3.56885e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62990e+04 -1.73487e+03 -2.59739e+05 5.73007e+02 -1.44438e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55544e+04 -8.88840e+04 8.47385e+05 2.97359e+02 4.38187e+02 Constr. rmsd 3.15509e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24530999 vol min/aver 0.321! load imb.: force 10.7% pme mesh/force 1.063 Step Time 24531000 49062.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61916e+03 2.43516e+04 1.79276e+04 1.64072e+02 3.49817e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60619e+04 -2.20784e+03 -2.59917e+05 6.17837e+02 -1.44885e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53776e+04 -8.95071e+04 8.47525e+05 2.96413e+02 4.88576e+02 Constr. rmsd 3.16749e-06 DD step 24531999 vol min/aver 0.318 load imb.: force 11.3% pme mesh/force 1.094 Step Time 24532000 49064.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52978e+03 2.41124e+04 1.78171e+04 1.84536e+02 3.47450e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62051e+04 -2.65631e+03 -2.59136e+05 5.83326e+02 -1.44886e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55087e+04 -8.93770e+04 8.47641e+05 2.97114e+02 -2.05956e+02 Constr. rmsd 2.98762e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24532999 vol min/aver 0.295! load imb.: force 22.3% pme mesh/force 0.985 Step Time 24533000 49066.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55081e+03 2.41899e+04 1.77280e+04 1.79555e+02 3.47364e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62026e+04 -2.18831e+03 -2.59248e+05 6.07657e+02 -1.44504e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49163e+04 -8.95878e+04 8.47631e+05 2.93944e+02 5.93044e+02 Constr. rmsd 3.02678e-06 DD step 24533999 vol min/aver 0.299 load imb.: force 11.6% pme mesh/force 1.081 Step Time 24534000 49068.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58269e+03 2.43020e+04 1.77548e+04 1.91524e+02 3.43081e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62258e+04 -2.10070e+03 -2.59141e+05 5.93570e+02 -1.44160e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53247e+04 -8.88358e+04 8.47521e+05 2.96130e+02 -3.28721e+02 Constr. rmsd 3.01404e-06 DD step 24534999 vol min/aver 0.316 load imb.: force 9.4% pme mesh/force 1.066 Step Time 24535000 49070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63582e+03 2.43374e+04 1.79336e+04 1.99014e+02 3.43841e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60873e+04 -1.99405e+03 -2.59034e+05 6.20611e+02 -1.43776e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52952e+04 -8.84811e+04 8.47426e+05 2.95971e+02 -1.56385e+01 Constr. rmsd 2.92413e-06 DD step 24535999 vol min/aver 0.301 load imb.: force 10.8% pme mesh/force 1.078 Step Time 24536000 49072.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57550e+03 2.41572e+04 1.78307e+04 2.16626e+02 3.38038e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61939e+04 -2.34400e+03 -2.59353e+05 6.70388e+02 -1.44672e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51511e+04 -8.95208e+04 8.47339e+05 2.95201e+02 -3.53960e+02 Constr. rmsd 2.91189e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24536999 vol min/aver 0.289! load imb.: force 8.6% pme mesh/force 1.071 Step Time 24537000 49074.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38540e+03 2.41583e+04 1.78994e+04 1.86492e+02 3.39491e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59185e+04 -1.96442e+03 -2.59261e+05 6.02326e+02 -1.44680e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48586e+04 -8.98216e+04 8.47410e+05 2.93635e+02 6.64696e+01 Constr. rmsd 3.05193e-06 DD step 24537999 vol min/aver 0.276 load imb.: force 14.0% pme mesh/force 1.042 Step Time 24538000 49076.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53633e+03 2.41932e+04 1.80392e+04 1.71029e+02 3.31018e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61606e+04 -2.73035e+03 -2.59061e+05 6.49277e+02 -1.44732e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44762e+04 -9.02554e+04 8.47439e+05 2.91588e+02 -8.76101e+02 Constr. rmsd 2.96163e-06 DD step 24538999 vol min/aver 0.289 load imb.: force 11.4% pme mesh/force 1.106 Step Time 24539000 49078.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50669e+03 2.44021e+04 1.79839e+04 2.01447e+02 3.51273e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60063e+04 -1.86232e+03 -2.59710e+05 6.13602e+02 -1.44345e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55583e+04 -8.87867e+04 8.47519e+05 2.97380e+02 2.95822e+02 Constr. rmsd 3.04298e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24539999 vol min/aver 0.296! load imb.: force 12.3% pme mesh/force 1.069 Step Time 24540000 49080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60875e+03 2.43722e+04 1.78886e+04 1.80385e+02 3.51989e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59071e+04 -1.74140e+03 -2.58868e+05 6.23592e+02 -1.43509e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55058e+04 -8.80028e+04 8.47501e+05 2.97099e+02 -6.96427e+01 Constr. rmsd 3.01720e-06 DD step 24540999 vol min/aver 0.311 load imb.: force 9.2% pme mesh/force 1.088 Step Time 24541000 49082.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48679e+03 2.45316e+04 1.80627e+04 1.81915e+02 3.52863e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60984e+04 -1.84681e+03 -2.58992e+05 6.13807e+02 -1.43335e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52459e+04 -8.80886e+04 8.47544e+05 2.95708e+02 2.47766e+02 Constr. rmsd 2.96858e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24541999 vol min/aver 0.323! load imb.: force 10.7% pme mesh/force 1.065 Step Time 24542000 49084.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45645e+03 2.40792e+04 1.78466e+04 2.40290e+02 3.52763e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61221e+04 -2.39600e+03 -2.58290e+05 6.50997e+02 -1.43762e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57106e+04 -8.80519e+04 8.47609e+05 2.98195e+02 3.90132e+01 Constr. rmsd 3.14589e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24542999 vol min/aver 0.302! load imb.: force 8.8% pme mesh/force 1.113 Step Time 24543000 49086.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56839e+03 2.42698e+04 1.77458e+04 1.82511e+02 3.46919e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61804e+04 -2.60361e+03 -2.58020e+05 6.48879e+02 -1.43559e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50131e+04 -8.85456e+04 8.47672e+05 2.94462e+02 -4.05952e+02 Constr. rmsd 3.04223e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24543999 vol min/aver 0.292! load imb.: force 9.3% pme mesh/force 1.122 Step Time 24544000 49088.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51428e+03 2.44510e+04 1.78022e+04 1.80133e+02 3.44447e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55980e+04 -2.06560e+03 -2.58637e+05 6.37269e+02 -1.44076e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45778e+04 -8.94979e+04 8.47749e+05 2.92132e+02 -5.48085e+01 Constr. rmsd 2.93337e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24544999 vol min/aver 0.278! load imb.: force 13.7% pme mesh/force 1.069 Step Time 24545000 49090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63348e+03 2.43910e+04 1.78999e+04 1.74802e+02 3.53703e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59632e+04 -2.42007e+03 -2.58335e+05 6.27306e+02 -1.43528e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49110e+04 -8.86169e+04 8.47913e+05 2.93915e+02 4.50909e+01 Constr. rmsd 3.06677e-06 DD step 24545999 vol min/aver 0.312 load imb.: force 11.8% pme mesh/force 1.093 Step Time 24546000 49092.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45034e+03 2.40643e+04 1.78292e+04 1.47916e+02 3.47679e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60932e+04 -2.22004e+03 -2.58975e+05 6.30132e+02 -1.44503e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55806e+04 -8.89228e+04 8.47969e+05 2.97499e+02 4.47791e+01 Constr. rmsd 2.98757e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24546999 vol min/aver 0.309! load imb.: force 9.7% pme mesh/force 1.074 Step Time 24547000 49094.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33616e+03 2.42683e+04 1.79171e+04 2.05557e+02 3.40135e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59170e+04 -2.01173e+03 -2.59173e+05 5.90011e+02 -1.44549e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49740e+04 -8.95755e+04 8.47958e+05 2.94252e+02 9.63552e+00 Constr. rmsd 2.89642e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24547999 vol min/aver 0.314! load imb.: force 11.3% pme mesh/force 1.079 Step Time 24548000 49096.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36645e+03 2.43024e+04 1.77325e+04 1.92623e+02 3.38038e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60473e+04 -2.78078e+03 -2.58557e+05 6.34688e+02 -1.44682e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53201e+04 -8.93619e+04 8.48024e+05 2.96105e+02 -3.02807e+02 Constr. rmsd 2.99574e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24548999 vol min/aver 0.314! load imb.: force 10.2% pme mesh/force 1.073 Step Time 24549000 49098.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61777e+03 2.41688e+04 1.76949e+04 1.73955e+02 3.52390e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59029e+04 -2.21584e+03 -2.59207e+05 6.52005e+02 -1.44688e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46829e+04 -9.00056e+04 8.48080e+05 2.92694e+02 1.59142e+02 Constr. rmsd 2.97422e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24549999 vol min/aver 0.314! load imb.: force 11.2% pme mesh/force 1.049 Step Time 24550000 49100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40204e+03 2.38157e+04 1.77348e+04 1.89966e+02 3.47712e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59260e+04 -2.04154e+03 -2.59286e+05 5.96613e+02 -1.45186e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53512e+04 -8.98345e+04 8.48084e+05 2.96272e+02 1.21155e+02 Constr. rmsd 3.07389e-06 DD step 24550999 vol min/aver 0.298 load imb.: force 12.4% pme mesh/force 1.106 Step Time 24551000 49102.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45938e+03 2.43225e+04 1.79558e+04 1.91797e+02 3.49818e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60404e+04 -2.49975e+03 -2.59442e+05 6.53292e+02 -1.44820e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53041e+04 -8.95159e+04 8.48246e+05 2.96020e+02 -1.67609e+02 Constr. rmsd 2.99862e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24551999 vol min/aver 0.311! load imb.: force 11.4% pme mesh/force 1.063 Step Time 24552000 49104.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41177e+03 2.49973e+04 1.77793e+04 2.20405e+02 3.39676e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57217e+04 -2.64914e+03 -2.58038e+05 5.98117e+02 -1.43562e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51123e+04 -8.84497e+04 8.48283e+05 2.94993e+02 3.02392e+01 Constr. rmsd 2.96485e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24552999 vol min/aver 0.310! load imb.: force 16.2% pme mesh/force 1.033 Step Time 24553000 49106.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54083e+03 2.44140e+04 1.76504e+04 1.91335e+02 3.45766e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61203e+04 -2.74591e+03 -2.58088e+05 6.37967e+02 -1.43821e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51188e+04 -8.87023e+04 8.48398e+05 2.95027e+02 -1.42144e+02 Constr. rmsd 2.93152e-06 DD step 24553999 vol min/aver 0.318 load imb.: force 8.9% pme mesh/force 1.079 Step Time 24554000 49108.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43941e+03 2.41615e+04 1.77819e+04 1.93058e+02 3.38483e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60443e+04 -2.27058e+03 -2.59098e+05 6.09160e+02 -1.44755e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50249e+04 -8.97297e+04 8.48380e+05 2.94525e+02 -3.83610e+02 Constr. rmsd 2.90583e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24554999 vol min/aver 0.331! load imb.: force 9.6% pme mesh/force 1.050 Step Time 24555000 49110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55382e+03 2.46425e+04 1.77091e+04 1.81524e+02 3.38967e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58988e+04 -2.83481e+03 -2.58232e+05 6.42379e+02 -1.44049e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49533e+04 -8.90960e+04 8.48358e+05 2.94142e+02 -3.60070e+02 Constr. rmsd 2.96784e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24555999 vol min/aver 0.335! load imb.: force 9.3% pme mesh/force 1.090 Step Time 24556000 49112.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58486e+03 2.44453e+04 1.78352e+04 2.07838e+02 3.39777e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56883e+04 -2.55198e+03 -2.58444e+05 6.51127e+02 -1.44186e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54421e+04 -8.87438e+04 8.48524e+05 2.96758e+02 -3.74165e+02 Constr. rmsd 2.96228e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24556999 vol min/aver 0.320! load imb.: force 10.4% pme mesh/force 1.060 Step Time 24557000 49114.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47758e+03 2.46409e+04 1.79490e+04 1.72571e+02 3.45667e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59637e+04 -2.71309e+03 -2.58678e+05 6.32712e+02 -1.44098e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53634e+04 -8.87344e+04 8.48442e+05 2.96337e+02 2.79323e+02 Constr. rmsd 3.07193e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24557999 vol min/aver 0.322! load imb.: force 8.8% pme mesh/force 1.065 Step Time 24558000 49116.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61784e+03 2.45349e+04 1.77136e+04 2.23797e+02 3.39030e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58214e+04 -2.32695e+03 -2.58909e+05 5.98177e+02 -1.44336e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53968e+04 -8.89394e+04 8.48455e+05 2.96516e+02 -4.82727e+02 Constr. rmsd 2.91193e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24558999 vol min/aver 0.320! load imb.: force 10.8% pme mesh/force 1.038 Step Time 24559000 49118.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42773e+03 2.42996e+04 1.78082e+04 1.66937e+02 3.40774e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56730e+04 -2.73715e+03 -2.58310e+05 6.20941e+02 -1.44643e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52410e+04 -8.94021e+04 8.48386e+05 2.95682e+02 3.13229e+01 Constr. rmsd 3.16383e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24559999 vol min/aver 0.335! load imb.: force 8.2% pme mesh/force 1.087 Step Time 24560000 49120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52338e+03 2.43343e+04 1.80114e+04 1.85238e+02 3.51982e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59554e+04 -2.65320e+03 -2.58383e+05 6.00068e+02 -1.43907e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52930e+04 -8.86140e+04 8.48461e+05 2.95960e+02 -1.07210e+02 Constr. rmsd 2.94424e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24560999 vol min/aver 0.326! load imb.: force 9.9% pme mesh/force 1.058 Step Time 24561000 49122.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59811e+03 2.43685e+04 1.78544e+04 1.95560e+02 3.41629e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62090e+04 -2.67686e+03 -2.58046e+05 6.19281e+02 -1.43461e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54382e+04 -8.80230e+04 8.48458e+05 2.96737e+02 -3.22204e+02 Constr. rmsd 2.98790e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24561999 vol min/aver 0.323! load imb.: force 9.1% pme mesh/force 1.052 Step Time 24562000 49124.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51298e+03 2.43348e+04 1.77669e+04 2.06013e+02 3.33465e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57792e+04 -1.62625e+03 -2.59963e+05 6.51833e+02 -1.45003e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46834e+04 -9.03198e+04 8.48647e+05 2.92697e+02 1.09971e+02 Constr. rmsd 3.01626e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24562999 vol min/aver 0.324! load imb.: force 8.2% pme mesh/force 1.055 Step Time 24563000 49126.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39199e+03 2.42854e+04 1.77141e+04 1.43207e+02 3.48136e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60128e+04 -2.26743e+03 -2.59149e+05 6.44231e+02 -1.44744e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50751e+04 -8.96687e+04 8.48641e+05 2.94793e+02 2.57378e+01 Constr. rmsd 2.97804e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24563999 vol min/aver 0.345! load imb.: force 12.2% pme mesh/force 1.093 Step Time 24564000 49128.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48260e+03 2.39835e+04 1.76890e+04 1.82006e+02 3.43625e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59719e+04 -1.93446e+03 -2.60014e+05 6.38411e+02 -1.45565e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48467e+04 -9.07178e+04 8.48726e+05 2.93571e+02 1.75865e+02 Constr. rmsd 3.06878e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24564999 vol min/aver 0.342! load imb.: force 9.9% pme mesh/force 1.085 Step Time 24565000 49130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42336e+03 2.36182e+04 1.78726e+04 2.02013e+02 3.28094e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60874e+04 -2.40927e+03 -2.59863e+05 6.20495e+02 -1.46167e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45417e+04 -9.16256e+04 8.48758e+05 2.91938e+02 -1.24331e+02 Constr. rmsd 2.95542e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24565999 vol min/aver 0.327! load imb.: force 10.8% pme mesh/force 1.043 Step Time 24566000 49132.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59653e+03 2.36660e+04 1.76486e+04 2.14502e+02 3.50389e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61941e+04 -2.56070e+03 -2.59376e+05 5.94133e+02 -1.45519e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48022e+04 -9.07171e+04 8.48689e+05 2.93333e+02 -3.84734e+02 Constr. rmsd 2.93403e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24566999 vol min/aver 0.338! load imb.: force 8.3% pme mesh/force 1.058 Step Time 24567000 49134.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49808e+03 2.42479e+04 1.78289e+04 1.89600e+02 3.41821e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61934e+04 -1.71017e+03 -2.59883e+05 6.55829e+02 -1.44562e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55906e+04 -8.89711e+04 8.48785e+05 2.97553e+02 2.58573e+02 Constr. rmsd 2.93941e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24567999 vol min/aver 0.332! load imb.: force 11.4% pme mesh/force 1.054 Step Time 24568000 49136.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33976e+03 2.47938e+04 1.77781e+04 1.82660e+02 3.40657e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60608e+04 -2.42293e+03 -2.58905e+05 5.97544e+02 -1.44169e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51567e+04 -8.90120e+04 8.48878e+05 2.95230e+02 3.19594e+01 Constr. rmsd 2.88875e-06 DD step 24568999 vol min/aver 0.347 load imb.: force 8.7% pme mesh/force 1.077 Step Time 24569000 49138.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54319e+03 2.38583e+04 1.76812e+04 1.71367e+02 3.47476e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63465e+04 -1.96789e+03 -2.59513e+05 5.81217e+02 -1.44825e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50160e+04 -8.98088e+04 8.48789e+05 2.94477e+02 -1.53676e+01 Constr. rmsd 2.97502e-06 DD step 24569999 vol min/aver 0.342 load imb.: force 15.1% pme mesh/force 1.073 Step Time 24570000 49140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58427e+03 2.40757e+04 1.77670e+04 1.60072e+02 3.42332e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62866e+04 -1.45275e+03 -2.60353e+05 6.19738e+02 -1.44889e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54656e+04 -8.94234e+04 8.49038e+05 2.96884e+02 3.13981e+02 Constr. rmsd 2.98725e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24570999 vol min/aver 0.338! load imb.: force 10.0% pme mesh/force 1.061 Step Time 24571000 49142.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71483e+03 2.43529e+04 1.78601e+04 1.94656e+02 3.35876e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62420e+04 -2.06114e+03 -2.59723e+05 6.49596e+02 -1.44412e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55261e+04 -8.88855e+04 8.49138e+05 2.97207e+02 -1.81874e+02 Constr. rmsd 2.93669e-06 DD step 24571999 vol min/aver 0.345 load imb.: force 11.6% pme mesh/force 1.082 Step Time 24572000 49144.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44853e+03 2.45894e+04 1.78559e+04 1.69699e+02 3.36647e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61351e+04 -2.83053e+03 -2.58945e+05 6.45361e+02 -1.44565e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54830e+04 -8.90822e+04 8.49130e+05 2.96977e+02 -2.66875e+02 Constr. rmsd 2.93850e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24572999 vol min/aver 0.335! load imb.: force 9.1% pme mesh/force 1.044 Step Time 24573000 49146.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50574e+03 2.42434e+04 1.77096e+04 1.95229e+02 3.40787e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60621e+04 -2.36057e+03 -2.59716e+05 6.02853e+02 -1.45350e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59169e+04 -8.94333e+04 8.49147e+05 2.99299e+02 -5.31784e+00 Constr. rmsd 3.04003e-06 DD step 24573999 vol min/aver 0.327 load imb.: force 10.6% pme mesh/force 1.061 Step Time 24574000 49148.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39529e+03 2.42640e+04 1.76729e+04 1.71372e+02 3.29679e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62452e+04 -2.21593e+03 -2.59896e+05 5.95342e+02 -1.45472e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50453e+04 -9.04262e+04 8.49242e+05 2.94634e+02 -4.16494e+01 Constr. rmsd 3.01154e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24574999 vol min/aver 0.315! load imb.: force 10.8% pme mesh/force 1.054 Step Time 24575000 49150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63075e+03 2.43728e+04 1.77677e+04 1.49517e+02 3.50484e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60033e+04 -1.82988e+03 -2.59816e+05 6.08292e+02 -1.44609e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51787e+04 -8.94303e+04 8.49252e+05 2.95348e+02 2.92879e+02 Constr. rmsd 3.09569e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24575999 vol min/aver 0.317! load imb.: force 10.3% pme mesh/force 1.093 Step Time 24576000 49152.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49605e+03 2.40841e+04 1.75725e+04 1.81174e+02 3.46273e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61980e+04 -2.22125e+03 -2.59476e+05 6.10665e+02 -1.45092e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49976e+04 -9.00940e+04 8.49265e+05 2.94379e+02 8.75815e+01 Constr. rmsd 2.91083e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24576999 vol min/aver 0.318! load imb.: force 8.5% pme mesh/force 1.100 Step Time 24577000 49154.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22576e+03 2.42091e+04 1.77611e+04 1.61443e+02 3.51407e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62368e+04 -2.59548e+03 -2.59200e+05 6.48769e+02 -1.45038e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54724e+04 -8.95657e+04 8.49331e+05 2.96920e+02 6.12869e+02 Constr. rmsd 2.98149e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24577999 vol min/aver 0.320! load imb.: force 8.4% pme mesh/force 1.085 Step Time 24578000 49156.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32338e+03 2.43825e+04 1.77924e+04 2.01501e+02 3.38478e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57580e+04 -2.65915e+03 -2.58319e+05 6.01924e+02 -1.44534e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55849e+04 -8.89486e+04 8.49317e+05 2.97523e+02 -3.98199e+01 Constr. rmsd 3.01927e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24578999 vol min/aver 0.318! load imb.: force 8.8% pme mesh/force 1.105 Step Time 24579000 49158.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64930e+03 2.43654e+04 1.77781e+04 2.09015e+02 3.40674e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59408e+04 -2.90316e+03 -2.58409e+05 6.21673e+02 -1.44341e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53287e+04 -8.90126e+04 8.49344e+05 2.96151e+02 -2.22963e+02 Constr. rmsd 2.95961e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24579999 vol min/aver 0.313! load imb.: force 9.7% pme mesh/force 1.091 Step Time 24580000 49160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51344e+03 2.45003e+04 1.77007e+04 1.70438e+02 3.41825e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57981e+04 -2.33915e+03 -2.58886e+05 5.94390e+02 -1.44529e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52077e+04 -8.93214e+04 8.49375e+05 2.95504e+02 -2.47277e+02 Constr. rmsd 3.09465e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24580999 vol min/aver 0.318! load imb.: force 10.3% pme mesh/force 1.129 Step Time 24581000 49162.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62523e+03 2.43597e+04 1.77939e+04 1.91045e+02 3.44585e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59260e+04 -2.86816e+03 -2.58150e+05 5.94750e+02 -1.44082e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51304e+04 -8.89515e+04 8.49405e+05 2.95089e+02 -4.36843e+02 Constr. rmsd 3.11837e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24581999 vol min/aver 0.329! load imb.: force 9.5% pme mesh/force 1.087 Step Time 24582000 49164.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43507e+03 2.42862e+04 1.79089e+04 1.65018e+02 3.42902e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60120e+04 -2.07207e+03 -2.59456e+05 6.22429e+02 -1.44669e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54771e+04 -8.91921e+04 8.49353e+05 2.96945e+02 3.52577e+02 Constr. rmsd 2.94824e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24582999 vol min/aver 0.337! load imb.: force 10.4% pme mesh/force 1.048 Step Time 24583000 49166.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50056e+03 2.41220e+04 1.78060e+04 1.96128e+02 3.40762e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60358e+04 -3.07507e+03 -2.58649e+05 6.03831e+02 -1.45052e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49039e+04 -9.01484e+04 8.49456e+05 2.93877e+02 -5.53259e+02 Constr. rmsd 2.84053e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24583999 vol min/aver 0.326! load imb.: force 12.9% pme mesh/force 1.047 Step Time 24584000 49168.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28043e+03 2.42506e+04 1.77782e+04 1.91136e+02 3.47566e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59433e+04 -1.20409e+03 -2.60268e+05 6.18429e+02 -1.44935e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50369e+04 -8.98978e+04 8.49427e+05 2.94589e+02 5.73092e+02 Constr. rmsd 2.93423e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24584999 vol min/aver 0.335! load imb.: force 10.4% pme mesh/force 1.107 Step Time 24585000 49170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43906e+03 2.39758e+04 1.78476e+04 1.88160e+02 3.46784e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60083e+04 -2.10106e+03 -2.59826e+05 6.05108e+02 -1.45395e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49231e+04 -9.04717e+04 8.49386e+05 2.93980e+02 1.96237e+02 Constr. rmsd 2.98891e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24585999 vol min/aver 0.333! load imb.: force 9.4% pme mesh/force 1.117 Step Time 24586000 49172.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57199e+03 2.42040e+04 1.78771e+04 1.66690e+02 3.47681e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58095e+04 -2.24739e+03 -2.59032e+05 5.95665e+02 -1.44578e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53528e+04 -8.92253e+04 8.49430e+05 2.96280e+02 1.43107e+02 Constr. rmsd 2.96241e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24586999 vol min/aver 0.328! load imb.: force 11.8% pme mesh/force 1.100 Step Time 24587000 49174.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51786e+03 2.44694e+04 1.77249e+04 1.68176e+02 3.40347e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57149e+04 -1.88817e+03 -2.59251e+05 6.25227e+02 -1.44516e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53083e+04 -8.92073e+04 8.49351e+05 2.96042e+02 -1.09223e+02 Constr. rmsd 3.05196e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24587999 vol min/aver 0.295! load imb.: force 11.8% pme mesh/force 1.038 Step Time 24588000 49176.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52691e+03 2.39353e+04 1.76286e+04 1.80891e+02 3.45201e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57061e+04 -1.80754e+03 -2.59265e+05 6.47954e+02 -1.44995e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47682e+04 -9.02269e+04 8.49382e+05 2.93151e+02 -2.24816e+02 Constr. rmsd 2.92791e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24588999 vol min/aver 0.333! load imb.: force 13.4% pme mesh/force 1.115 Step Time 24589000 49178.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46045e+03 2.42458e+04 1.77793e+04 1.87436e+02 3.33729e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58279e+04 -1.64865e+03 -2.59687e+05 5.93735e+02 -1.44903e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50290e+04 -8.98744e+04 8.49528e+05 2.94547e+02 4.07822e+01 Constr. rmsd 3.03922e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24589999 vol min/aver 0.334! load imb.: force 11.2% pme mesh/force 1.071 Step Time 24590000 49180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33509e+03 2.42646e+04 1.77172e+04 1.87367e+02 3.37863e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58577e+04 -1.89210e+03 -2.60048e+05 6.01468e+02 -1.45598e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45309e+04 -9.10667e+04 8.49731e+05 2.91881e+02 -2.09822e+02 Constr. rmsd 2.89342e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24590999 vol min/aver 0.358! load imb.: force 10.7% pme mesh/force 1.088 Step Time 24591000 49182.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49422e+03 2.43515e+04 1.79418e+04 1.96883e+02 3.32228e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58270e+04 -3.10397e+03 -2.59025e+05 5.86283e+02 -1.45409e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47695e+04 -9.06393e+04 8.49870e+05 2.93158e+02 -3.78496e+02 Constr. rmsd 3.03275e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24591999 vol min/aver 0.346! load imb.: force 11.2% pme mesh/force 1.066 Step Time 24592000 49184.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50091e+03 2.44518e+04 1.77106e+04 1.52448e+02 3.44688e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59702e+04 -2.50207e+03 -2.58563e+05 6.20994e+02 -1.44212e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59552e+04 -8.82564e+04 8.49676e+05 2.99504e+02 -3.39173e+01 Constr. rmsd 3.09865e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24592999 vol min/aver 0.343! load imb.: force 9.0% pme mesh/force 1.096 Step Time 24593000 49186.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59248e+03 2.45328e+04 1.75678e+04 1.46316e+02 3.37507e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57518e+04 -2.75401e+03 -2.58544e+05 6.33725e+02 -1.44698e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50277e+04 -8.96707e+04 8.49749e+05 2.94540e+02 -5.31495e+02 Constr. rmsd 3.00840e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24593999 vol min/aver 0.339! load imb.: force 11.3% pme mesh/force 1.021 Step Time 24594000 49188.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50522e+03 2.42122e+04 1.77607e+04 1.50897e+02 3.32364e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57000e+04 -2.97347e+03 -2.57432e+05 6.13919e+02 -1.44139e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54731e+04 -8.86660e+04 8.49711e+05 2.96924e+02 -9.38094e+01 Constr. rmsd 3.07789e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24594999 vol min/aver 0.330! load imb.: force 9.7% pme mesh/force 1.070 Step Time 24595000 49190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61771e+03 2.44551e+04 1.77732e+04 1.90077e+02 3.36421e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59880e+04 -1.96284e+03 -2.59045e+05 5.85668e+02 -1.44034e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54075e+04 -8.86269e+04 8.49883e+05 2.96573e+02 -1.58168e+01 Constr. rmsd 3.14231e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24595999 vol min/aver 0.334! load imb.: force 8.3% pme mesh/force 1.067 Step Time 24596000 49192.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46487e+03 2.45226e+04 1.78574e+04 1.99615e+02 3.37626e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57837e+04 -2.62160e+03 -2.58107e+05 6.00585e+02 -1.43924e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62348e+04 -8.76887e+04 8.49850e+05 3.01001e+02 -3.64879e+02 Constr. rmsd 3.02268e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24596999 vol min/aver 0.342! load imb.: force 14.5% pme mesh/force 1.089 Step Time 24597000 49194.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42593e+03 2.42949e+04 1.77291e+04 2.13028e+02 3.37650e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58798e+04 -2.56625e+03 -2.58575e+05 6.23198e+02 -1.44599e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59153e+04 -8.86841e+04 8.49787e+05 2.99291e+02 1.27556e+02 Constr. rmsd 3.04404e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24597999 vol min/aver 0.345! load imb.: force 10.1% pme mesh/force 1.039 Step Time 24598000 49196.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69105e+03 2.46348e+04 1.78285e+04 2.13568e+02 3.34867e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59102e+04 -2.43834e+03 -2.58655e+05 5.97223e+02 -1.43869e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57578e+04 -8.81112e+04 8.50015e+05 2.98448e+02 -5.88582e+02 Constr. rmsd 2.98801e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24598999 vol min/aver 0.328! load imb.: force 9.8% pme mesh/force 1.058 Step Time 24599000 49198.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34238e+03 2.43855e+04 1.79244e+04 2.09832e+02 3.51762e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60436e+04 -2.63881e+03 -2.58232e+05 6.44150e+02 -1.43803e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56689e+04 -8.81345e+04 8.49932e+05 2.97972e+02 4.13217e+02 Constr. rmsd 2.97571e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24599999 vol min/aver 0.335! load imb.: force 9.6% pme mesh/force 1.099 Step Time 24600000 49200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51408e+03 2.43512e+04 1.79611e+04 2.28774e+02 3.52217e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61793e+04 -2.40591e+03 -2.58331e+05 6.14917e+02 -1.43365e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55231e+04 -8.78423e+04 8.50036e+05 2.97192e+02 1.48722e+02 Constr. rmsd 3.02091e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24600999 vol min/aver 0.328! load imb.: force 9.8% pme mesh/force 1.063 Step Time 24601000 49202.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23715e+03 2.40247e+04 1.79681e+04 2.14000e+02 3.50769e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60272e+04 -2.17746e+03 -2.58546e+05 6.22204e+02 -1.44122e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59450e+04 -8.81770e+04 8.49970e+05 2.99450e+02 1.79539e+02 Constr. rmsd 3.06332e-06 DD step 24601999 vol min/aver 0.326 load imb.: force 11.8% pme mesh/force 1.100 Step Time 24602000 49204.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61666e+03 2.42078e+04 1.79920e+04 2.04684e+02 3.31351e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57031e+04 -2.42867e+03 -2.58522e+05 5.86645e+02 -1.44326e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58603e+04 -8.84662e+04 8.50252e+05 2.98996e+02 -2.40393e+02 Constr. rmsd 2.97514e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24602999 vol min/aver 0.332! load imb.: force 14.1% pme mesh/force 1.055 Step Time 24603000 49206.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48152e+03 2.41596e+04 1.80057e+04 1.60332e+02 3.41183e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58948e+04 -2.02524e+03 -2.59233e+05 6.48311e+02 -1.44496e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56460e+04 -8.88504e+04 8.50311e+05 2.97849e+02 5.92031e+01 Constr. rmsd 3.03304e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24603999 vol min/aver 0.330! load imb.: force 9.6% pme mesh/force 1.068 Step Time 24604000 49208.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49469e+03 2.39039e+04 1.79034e+04 1.70631e+02 3.49672e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57816e+04 -2.51459e+03 -2.58419e+05 6.50278e+02 -1.44532e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47126e+04 -8.98195e+04 8.50262e+05 2.92854e+02 3.19385e+02 Constr. rmsd 3.05798e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24604999 vol min/aver 0.340! load imb.: force 9.1% pme mesh/force 1.089 Step Time 24605000 49210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34978e+03 2.38375e+04 1.77137e+04 1.48553e+02 3.42645e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61254e+04 -1.50678e+03 -2.61206e+05 5.95566e+02 -1.46516e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44572e+04 -9.20590e+04 8.50238e+05 2.91486e+02 1.45376e+02 Constr. rmsd 2.86481e-06 DD step 24605999 vol min/aver 0.341 load imb.: force 12.1% pme mesh/force 1.031 Step Time 24606000 49212.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48242e+03 2.43903e+04 1.78262e+04 1.79253e+02 3.49049e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59084e+04 -1.87005e+03 -2.59589e+05 6.13589e+02 -1.44569e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48653e+04 -8.97033e+04 8.50156e+05 2.93671e+02 -6.73549e+01 Constr. rmsd 2.93860e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24606999 vol min/aver 0.349! load imb.: force 10.5% pme mesh/force 1.040 Step Time 24607000 49214.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41057e+03 2.43598e+04 1.78443e+04 1.96616e+02 3.43452e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56474e+04 -2.10126e+03 -2.58846e+05 6.44178e+02 -1.44410e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53546e+04 -8.90552e+04 8.50220e+05 2.96290e+02 -8.29002e+01 Constr. rmsd 3.05720e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24607999 vol min/aver 0.337! load imb.: force 8.8% pme mesh/force 1.073 Step Time 24608000 49216.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47265e+03 2.42757e+04 1.78821e+04 1.86518e+02 3.51297e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57604e+04 -2.16854e+03 -2.58455e+05 6.10786e+02 -1.43923e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60122e+04 -8.79108e+04 8.50133e+05 2.99809e+02 2.75392e+02 Constr. rmsd 3.12498e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24608999 vol min/aver 0.347! load imb.: force 9.5% pme mesh/force 1.051 Step Time 24609000 49218.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45104e+03 2.42107e+04 1.77551e+04 1.57850e+02 3.37529e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59475e+04 -2.20384e+03 -2.58449e+05 6.21630e+02 -1.44133e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53745e+04 -8.87590e+04 8.50148e+05 2.96396e+02 -3.54131e+02 Constr. rmsd 3.04801e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24609999 vol min/aver 0.351! load imb.: force 11.4% pme mesh/force 1.098 Step Time 24610000 49220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61394e+03 2.42578e+04 1.79142e+04 1.97704e+02 3.48194e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61325e+04 -1.95087e+03 -2.59544e+05 6.23337e+02 -1.44273e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51186e+04 -8.91546e+04 8.50278e+05 2.95027e+02 2.74917e+02 Constr. rmsd 2.97002e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24610999 vol min/aver 0.357! load imb.: force 10.7% pme mesh/force 1.075 Step Time 24611000 49222.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53264e+03 2.43837e+04 1.78260e+04 1.62680e+02 3.52611e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61206e+04 -2.34449e+03 -2.59591e+05 6.13680e+02 -1.44770e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55030e+04 -8.92675e+04 8.50547e+05 2.97084e+02 2.48830e+02 Constr. rmsd 3.02583e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24611999 vol min/aver 0.351! load imb.: force 12.3% pme mesh/force 1.067 Step Time 24612000 49224.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34606e+03 2.44323e+04 1.78232e+04 1.96539e+02 3.51500e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61985e+04 -2.12386e+03 -2.59117e+05 6.17828e+02 -1.44111e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53447e+04 -8.87663e+04 8.50476e+05 2.96236e+02 2.76472e+02 Constr. rmsd 3.09730e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24612999 vol min/aver 0.355! load imb.: force 9.7% pme mesh/force 1.072 Step Time 24613000 49226.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54215e+03 2.39160e+04 1.79545e+04 2.13358e+02 3.43043e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60244e+04 -1.88929e+03 -2.59666e+05 6.67905e+02 -1.44806e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55796e+04 -8.92266e+04 8.50612e+05 2.97494e+02 2.75299e+02 Constr. rmsd 3.25677e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24613999 vol min/aver 0.329! load imb.: force 10.0% pme mesh/force 1.058 Step Time 24614000 49228.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51536e+03 2.43679e+04 1.79217e+04 1.46846e+02 3.53828e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61914e+04 -2.18117e+03 -2.58848e+05 6.43709e+02 -1.43704e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56191e+04 -8.80844e+04 8.50549e+05 2.97706e+02 1.94676e+02 Constr. rmsd 3.20845e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24614999 vol min/aver 0.344! load imb.: force 14.0% pme mesh/force 1.114 Step Time 24615000 49230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45007e+03 2.42321e+04 1.78157e+04 1.99160e+02 3.40679e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61224e+04 -2.03048e+03 -2.60110e+05 6.56453e+02 -1.45258e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55967e+04 -8.96613e+04 8.50451e+05 2.97586e+02 1.50723e+02 Constr. rmsd 2.96429e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24615999 vol min/aver 0.342! load imb.: force 9.0% pme mesh/force 1.075 Step Time 24616000 49232.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43136e+03 2.41664e+04 1.78051e+04 1.54413e+02 3.52267e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59534e+04 -2.66529e+03 -2.59012e+05 5.98619e+02 -1.45045e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47394e+04 -9.03055e+04 8.50545e+05 2.92997e+02 7.63879e+01 Constr. rmsd 2.90822e-06 DD step 24616999 vol min/aver 0.305 load imb.: force 9.1% pme mesh/force 1.074 Step Time 24617000 49234.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42355e+03 2.41190e+04 1.78443e+04 2.10329e+02 3.42201e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59700e+04 -2.54203e+03 -2.58725e+05 6.34440e+02 -1.44643e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55886e+04 -8.90544e+04 8.50607e+05 2.97542e+02 2.59087e+02 Constr. rmsd 2.97365e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24617999 vol min/aver 0.306! load imb.: force 9.8% pme mesh/force 1.109 Step Time 24618000 49236.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45053e+03 2.42781e+04 1.77831e+04 2.12418e+02 3.47133e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60984e+04 -2.51338e+03 -2.58861e+05 6.47591e+02 -1.44433e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58944e+04 -8.85386e+04 8.50580e+05 2.99179e+02 -1.24950e+01 Constr. rmsd 2.96501e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24618999 vol min/aver 0.302! load imb.: force 11.5% pme mesh/force 1.130 Step Time 24619000 49238.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41428e+03 2.43903e+04 1.79453e+04 1.96569e+02 3.35517e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60327e+04 -2.34891e+03 -2.59036e+05 6.32231e+02 -1.44418e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52167e+04 -8.92016e+04 8.50587e+05 2.95552e+02 -5.58836e+02 Constr. rmsd 2.94331e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24619999 vol min/aver 0.312! load imb.: force 10.9% pme mesh/force 1.115 Step Time 24620000 49240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35498e+03 2.45437e+04 1.80238e+04 1.74620e+02 3.45464e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59454e+04 -2.11027e+03 -2.59482e+05 6.10572e+02 -1.44484e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57424e+04 -8.87418e+04 8.50713e+05 2.98365e+02 6.09705e+02 Constr. rmsd 2.93928e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24620999 vol min/aver 0.322! load imb.: force 10.7% pme mesh/force 1.092 Step Time 24621000 49242.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39513e+03 2.45227e+04 1.77101e+04 1.75171e+02 3.37022e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60593e+04 -2.47605e+03 -2.58750e+05 6.19886e+02 -1.44373e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56352e+04 -8.87380e+04 8.50683e+05 2.97791e+02 4.90056e+02 Constr. rmsd 2.96739e-06 DD step 24621999 vol min/aver 0.321 load imb.: force 8.1% pme mesh/force 1.099 Step Time 24622000 49244.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50597e+03 2.44597e+04 1.78888e+04 1.77101e+02 3.40501e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58865e+04 -2.48298e+03 -2.58544e+05 6.59757e+02 -1.44044e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58266e+04 -8.82175e+04 8.50806e+05 2.98816e+02 -7.56548e+01 Constr. rmsd 2.94103e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24622999 vol min/aver 0.296! load imb.: force 9.8% pme mesh/force 1.079 Step Time 24623000 49246.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53606e+03 2.37380e+04 1.76580e+04 1.52026e+02 3.49343e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59789e+04 -1.46009e+03 -2.59447e+05 6.46492e+02 -1.44705e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52993e+04 -8.94053e+04 8.50751e+05 2.95994e+02 1.81761e+02 Constr. rmsd 3.02891e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24623999 vol min/aver 0.324! load imb.: force 10.8% pme mesh/force 1.079 Step Time 24624000 49248.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26894e+03 2.45874e+04 1.78299e+04 1.87569e+02 3.40820e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59643e+04 -2.13511e+03 -2.58930e+05 6.00848e+02 -1.44218e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51936e+04 -8.90241e+04 8.50752e+05 2.95428e+02 1.45112e+02 Constr. rmsd 3.04743e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24624999 vol min/aver 0.336! load imb.: force 11.1% pme mesh/force 1.076 Step Time 24625000 49250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52042e+03 2.45084e+04 1.78699e+04 1.81598e+02 3.42731e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58692e+04 -1.49947e+03 -2.59410e+05 6.13914e+02 -1.43919e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55639e+04 -8.83548e+04 8.50905e+05 2.97410e+02 5.72160e+02 Constr. rmsd 2.90067e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24625999 vol min/aver 0.322! load imb.: force 13.4% pme mesh/force 1.094 Step Time 24626000 49252.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52276e+03 2.43049e+04 1.79221e+04 2.04793e+02 3.41209e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59730e+04 -2.11153e+03 -2.59421e+05 5.62152e+02 -1.44631e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55655e+04 -8.90654e+04 8.50853e+05 2.97419e+02 -2.06961e+01 Constr. rmsd 2.98621e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24626999 vol min/aver 0.329! load imb.: force 9.7% pme mesh/force 1.096 Step Time 24627000 49254.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48833e+03 2.45495e+04 1.78631e+04 1.88468e+02 3.38130e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58835e+04 -2.78129e+03 -2.58944e+05 6.01435e+02 -1.44770e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51582e+04 -8.96120e+04 8.50974e+05 2.95238e+02 -5.71557e+02 Constr. rmsd 2.98599e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24627999 vol min/aver 0.343! load imb.: force 10.3% pme mesh/force 1.099 Step Time 24628000 49256.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41764e+03 2.41125e+04 1.80489e+04 1.94295e+02 3.61446e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62305e+04 -2.17655e+03 -2.59344e+05 6.12028e+02 -1.44291e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51783e+04 -8.91122e+04 8.50996e+05 2.95346e+02 2.84314e+02 Constr. rmsd 3.13113e-06 DD step 24628999 vol min/aver 0.317 load imb.: force 11.0% pme mesh/force 1.095 Step Time 24629000 49258.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43622e+03 2.42303e+04 1.78170e+04 2.17367e+02 3.48936e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60031e+04 -3.02494e+03 -2.58761e+05 6.14007e+02 -1.44978e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53798e+04 -8.95987e+04 8.51035e+05 2.96424e+02 -2.54562e+02 Constr. rmsd 3.11164e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24629999 vol min/aver 0.308! load imb.: force 9.9% pme mesh/force 1.098 Step Time 24630000 49260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55683e+03 2.44426e+04 1.79211e+04 2.08858e+02 3.37552e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58777e+04 -2.18002e+03 -2.58554e+05 6.06547e+02 -1.43745e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46593e+04 -8.90857e+04 8.51173e+05 2.92568e+02 1.33504e+02 Constr. rmsd 3.05630e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24630999 vol min/aver 0.324! load imb.: force 12.7% pme mesh/force 1.064 Step Time 24631000 49262.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55234e+03 2.38998e+04 1.79107e+04 1.69436e+02 3.35920e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61532e+04 -2.66295e+03 -2.58944e+05 5.89738e+02 -1.44972e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55576e+04 -8.94146e+04 8.51141e+05 2.97376e+02 -5.21440e+02 Constr. rmsd 3.11415e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24631999 vol min/aver 0.324! load imb.: force 11.1% pme mesh/force 1.083 Step Time 24632000 49264.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45759e+03 2.43675e+04 1.77561e+04 1.87034e+02 3.42871e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61693e+04 -2.03022e+03 -2.59365e+05 6.39025e+02 -1.44390e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58607e+04 -8.85294e+04 8.51099e+05 2.98998e+02 -4.70302e+01 Constr. rmsd 3.00796e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24632999 vol min/aver 0.322! load imb.: force 12.3% pme mesh/force 1.110 Step Time 24633000 49266.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50769e+03 2.46924e+04 1.77306e+04 2.06197e+02 3.51035e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64492e+04 -2.08159e+03 -2.58960e+05 6.42789e+02 -1.43302e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57017e+04 -8.76007e+04 8.51015e+05 2.98148e+02 -3.89127e+02 Constr. rmsd 2.95995e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24633999 vol min/aver 0.311! load imb.: force 9.9% pme mesh/force 1.098 Step Time 24634000 49268.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.74646e+03 2.43493e+04 1.80318e+04 1.97381e+02 3.56313e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63079e+04 -2.09184e+03 -2.59705e+05 6.24424e+02 -1.43976e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50479e+04 -8.89285e+04 8.51018e+05 2.94648e+02 -1.74778e+02 Constr. rmsd 2.94946e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24634999 vol min/aver 0.333! load imb.: force 9.5% pme mesh/force 1.119 Step Time 24635000 49270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53311e+03 2.41844e+04 1.77618e+04 1.91779e+02 3.50665e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62088e+04 -2.04699e+03 -2.59049e+05 6.09015e+02 -1.44100e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54295e+04 -8.86708e+04 8.51109e+05 2.96690e+02 4.00667e+02 Constr. rmsd 3.13046e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24635999 vol min/aver 0.328! load imb.: force 11.4% pme mesh/force 1.096 Step Time 24636000 49272.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47772e+03 2.48762e+04 1.79019e+04 1.87211e+02 3.39603e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60381e+04 -2.32459e+03 -2.58964e+05 6.13190e+02 -1.43798e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49502e+04 -8.88483e+04 8.51185e+05 2.94125e+02 3.55372e+02 Constr. rmsd 2.92077e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24636999 vol min/aver 0.327! load imb.: force 10.4% pme mesh/force 1.071 Step Time 24637000 49274.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44396e+03 2.43615e+04 1.79125e+04 1.69530e+02 3.46820e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63417e+04 -1.89933e+03 -2.60030e+05 6.03432e+02 -1.44629e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54666e+04 -8.91622e+04 8.51147e+05 2.96889e+02 -8.47408e+01 Constr. rmsd 3.03852e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24637999 vol min/aver 0.328! load imb.: force 12.0% pme mesh/force 1.093 Step Time 24638000 49276.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46824e+03 2.49258e+04 1.76581e+04 1.92932e+02 3.38570e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62168e+04 -2.24630e+03 -2.58185e+05 6.00675e+02 -1.42983e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50846e+04 -8.78988e+04 8.51149e+05 2.94845e+02 6.47446e+01 Constr. rmsd 2.96970e-06 DD step 24638999 vol min/aver 0.320 load imb.: force 9.2% pme mesh/force 1.113 Step Time 24639000 49278.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46825e+03 2.44406e+04 1.79427e+04 1.70769e+02 3.48597e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63330e+04 -2.12353e+03 -2.58969e+05 6.48741e+02 -1.43602e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56379e+04 -8.79644e+04 8.51205e+05 2.97806e+02 3.06868e+02 Constr. rmsd 3.04563e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24639999 vol min/aver 0.326! load imb.: force 12.6% pme mesh/force 1.118 Step Time 24640000 49280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58233e+03 2.45931e+04 1.78327e+04 1.80851e+02 3.38556e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62487e+04 -2.51012e+03 -2.58664e+05 6.44576e+02 -1.43706e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57001e+04 -8.80061e+04 8.51139e+05 2.98139e+02 -4.61141e+02 Constr. rmsd 3.14315e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24640999 vol min/aver 0.304! load imb.: force 24.6% pme mesh/force 0.978 Step Time 24641000 49282.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50715e+03 2.41850e+04 1.78281e+04 1.94243e+02 3.48312e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61420e+04 -2.16848e+03 -2.59410e+05 6.13272e+02 -1.44626e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49331e+04 -8.96927e+04 8.51284e+05 2.94034e+02 -3.01186e+02 Constr. rmsd 2.92057e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24641999 vol min/aver 0.330! load imb.: force 9.5% pme mesh/force 1.090 Step Time 24642000 49284.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51361e+03 2.44810e+04 1.79720e+04 1.90011e+02 3.50500e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61805e+04 -2.08829e+03 -2.59258e+05 6.43297e+02 -1.43861e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55121e+04 -8.83486e+04 8.51442e+05 2.97133e+02 2.93953e+02 Constr. rmsd 2.90541e-06 DD step 24642999 vol min/aver 0.309 load imb.: force 8.8% pme mesh/force 1.088 Step Time 24643000 49286.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46334e+03 2.45387e+04 1.79793e+04 1.64582e+02 3.42701e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61697e+04 -2.16806e+03 -2.59210e+05 5.65641e+02 -1.44070e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51612e+04 -8.89088e+04 8.51433e+05 2.95255e+02 -4.51191e+01 Constr. rmsd 2.95187e-06 DD step 24643999 vol min/aver 0.271 load imb.: force 8.1% pme mesh/force 1.096 Step Time 24644000 49288.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36075e+03 2.42309e+04 1.78437e+04 1.68875e+02 3.36982e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60593e+04 -2.44778e+03 -2.58864e+05 6.37291e+02 -1.44642e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54136e+04 -8.92280e+04 8.51504e+05 2.96605e+02 -1.38685e+02 Constr. rmsd 2.95508e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24644999 vol min/aver 0.247! load imb.: force 11.6% pme mesh/force 1.065 Step Time 24645000 49290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48901e+03 2.44558e+04 1.77941e+04 1.90816e+02 3.31883e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58333e+04 -1.52668e+03 -2.59621e+05 6.29667e+02 -1.44436e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50672e+04 -8.93692e+04 8.51708e+05 2.94751e+02 -6.21841e+01 Constr. rmsd 3.01463e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24645999 vol min/aver 0.285! load imb.: force 12.5% pme mesh/force 1.054 Step Time 24646000 49292.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40460e+03 2.41052e+04 1.80033e+04 2.24642e+02 3.47023e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58865e+04 -1.79956e+03 -2.59330e+05 5.93700e+02 -1.44442e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55243e+04 -8.89173e+04 8.51680e+05 2.97198e+02 -4.29851e+01 Constr. rmsd 3.00546e-06 DD step 24646999 vol min/aver 0.283 load imb.: force 10.5% pme mesh/force 1.080 Step Time 24647000 49294.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48535e+03 2.40560e+04 1.79471e+04 2.11753e+02 3.42604e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61753e+04 -2.51066e+03 -2.59366e+05 6.20935e+02 -1.44955e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48784e+04 -9.00763e+04 8.51738e+05 2.93741e+02 -4.14380e+02 Constr. rmsd 2.95268e-06 DD step 24647999 vol min/aver 0.298 load imb.: force 10.5% pme mesh/force 1.102 Step Time 24648000 49296.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50754e+03 2.45089e+04 1.78314e+04 1.86667e+02 3.28492e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60289e+04 -2.38555e+03 -2.58825e+05 6.50482e+02 -1.44211e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47440e+04 -8.94674e+04 8.51792e+05 2.93021e+02 -3.48780e+01 Constr. rmsd 3.03651e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24648999 vol min/aver 0.301! load imb.: force 10.0% pme mesh/force 1.052 Step Time 24649000 49298.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47211e+03 2.45568e+04 1.79674e+04 1.82829e+02 3.28836e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61340e+04 -1.85880e+03 -2.60342e+05 6.33591e+02 -1.44966e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54814e+04 -8.94842e+04 8.51908e+05 2.96968e+02 -4.80719e+02 Constr. rmsd 2.99566e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24649999 vol min/aver 0.304! load imb.: force 10.0% pme mesh/force 1.083 Step Time 24650000 49300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54504e+03 2.39766e+04 1.78974e+04 2.10384e+02 3.41479e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62208e+04 -1.86234e+03 -2.59834e+05 5.99273e+02 -1.44832e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49941e+04 -8.98383e+04 8.51911e+05 2.94360e+02 3.17753e+01 Constr. rmsd 3.13801e-06 DD step 24650999 vol min/aver 0.294 load imb.: force 12.1% pme mesh/force 1.074 Step Time 24651000 49302.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51844e+03 2.40059e+04 1.79041e+04 1.77288e+02 3.43304e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59163e+04 -2.33823e+03 -2.58796e+05 6.16386e+02 -1.44563e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53215e+04 -8.92417e+04 8.51906e+05 2.96112e+02 2.40827e+02 Constr. rmsd 3.10944e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24651999 vol min/aver 0.300! load imb.: force 9.6% pme mesh/force 1.089 Step Time 24652000 49304.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30129e+03 2.37940e+04 1.79707e+04 1.50348e+02 3.50057e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61125e+04 -2.26470e+03 -2.59738e+05 6.06401e+02 -1.45567e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53184e+04 -9.02485e+04 8.51798e+05 2.96096e+02 8.85759e+01 Constr. rmsd 2.99270e-06 DD step 24652999 vol min/aver 0.327 load imb.: force 10.9% pme mesh/force 1.100 Step Time 24653000 49306.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56013e+03 2.42032e+04 1.78632e+04 1.58300e+02 3.43532e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60172e+04 -2.27196e+03 -2.59256e+05 6.16697e+02 -1.44674e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44118e+04 -9.02624e+04 8.51912e+05 2.91243e+02 -6.75215e+01 Constr. rmsd 3.00900e-06 DD step 24653999 vol min/aver 0.317 load imb.: force 10.2% pme mesh/force 1.104 Step Time 24654000 49308.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61666e+03 2.41502e+04 1.78732e+04 1.65583e+02 3.41626e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61787e+04 -2.21323e+03 -2.59160e+05 6.20172e+02 -1.44353e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51366e+04 -8.92159e+04 8.51838e+05 2.95123e+02 6.42357e+01 Constr. rmsd 2.96129e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24654999 vol min/aver 0.318! load imb.: force 10.2% pme mesh/force 1.086 Step Time 24655000 49310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46936e+03 2.45523e+04 1.78431e+04 2.08078e+02 3.37472e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59022e+04 -1.95467e+03 -2.58387e+05 5.72601e+02 -1.43420e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48551e+04 -8.85647e+04 8.51883e+05 2.93616e+02 -2.99132e+02 Constr. rmsd 3.01559e-06 DD step 24655999 vol min/aver 0.314 load imb.: force 8.7% pme mesh/force 1.095 Step Time 24656000 49312.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51250e+03 2.43669e+04 1.78420e+04 1.89323e+02 3.49322e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60950e+04 -2.05547e+03 -2.58742e+05 6.52443e+02 -1.43646e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50775e+04 -8.85684e+04 8.51904e+05 2.94806e+02 -2.36740e+02 Constr. rmsd 2.87043e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24656999 vol min/aver 0.297! load imb.: force 10.6% pme mesh/force 1.077 Step Time 24657000 49314.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41665e+03 2.43167e+04 1.79675e+04 2.23237e+02 3.46732e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58316e+04 -2.46904e+03 -2.57747e+05 6.47335e+02 -1.43346e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52654e+04 -8.80806e+04 8.51882e+05 2.95812e+02 -1.00057e+02 Constr. rmsd 2.93173e-06 DD step 24657999 vol min/aver 0.318 load imb.: force 8.5% pme mesh/force 1.090 Step Time 24658000 49316.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50116e+03 2.39306e+04 1.76754e+04 1.70452e+02 3.40539e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59393e+04 -2.23778e+03 -2.58297e+05 6.45721e+02 -1.44267e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50106e+04 -8.92563e+04 8.51942e+05 2.94448e+02 -4.51765e+01 Constr. rmsd 2.99363e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24658999 vol min/aver 0.310! load imb.: force 9.6% pme mesh/force 1.101 Step Time 24659000 49318.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43879e+03 2.41559e+04 1.78973e+04 1.81249e+02 3.39668e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59131e+04 -2.27419e+03 -2.59269e+05 6.10209e+02 -1.44950e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43949e+04 -9.05553e+04 8.52213e+05 2.91153e+02 -5.90796e+02 Constr. rmsd 2.82608e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24659999 vol min/aver 0.279! load imb.: force 11.4% pme mesh/force 1.079 Step Time 24660000 49320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71123e+03 2.42166e+04 1.78289e+04 1.72261e+02 3.38334e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59721e+04 -1.68830e+03 -2.59997e+05 6.62200e+02 -1.44739e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55984e+04 -8.91407e+04 8.52353e+05 2.97595e+02 4.77264e+02 Constr. rmsd 3.00131e-06 DD step 24660999 vol min/aver 0.301 load imb.: force 9.7% pme mesh/force 1.093 Step Time 24661000 49322.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66035e+03 2.42164e+04 1.75571e+04 2.00869e+02 3.43492e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62969e+04 -2.21206e+03 -2.59822e+05 6.10922e+02 -1.45056e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49032e+04 -9.01532e+04 8.52328e+05 2.93873e+02 -1.54477e+02 Constr. rmsd 2.75307e-06 DD step 24661999 vol min/aver 0.305 load imb.: force 8.5% pme mesh/force 1.120 Step Time 24662000 49324.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41894e+03 2.39643e+04 1.78396e+04 1.46089e+02 3.37555e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58501e+04 -2.31640e+03 -2.59923e+05 6.20877e+02 -1.46024e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54120e+04 -9.06119e+04 8.52327e+05 2.96597e+02 -4.11082e+01 Constr. rmsd 2.90412e-06 DD step 24662999 vol min/aver 0.312 load imb.: force 9.8% pme mesh/force 1.101 Step Time 24663000 49326.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47786e+03 2.42823e+04 1.78911e+04 1.63092e+02 3.32058e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59462e+04 -1.90425e+03 -2.59402e+05 6.07814e+02 -1.44618e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49364e+04 -8.96812e+04 8.52515e+05 2.94051e+02 3.99678e+02 Constr. rmsd 3.11809e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24663999 vol min/aver 0.323! load imb.: force 10.6% pme mesh/force 1.121 Step Time 24664000 49328.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29681e+03 2.45320e+04 1.78249e+04 1.75114e+02 3.43413e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55394e+04 -2.28856e+03 -2.59551e+05 5.95261e+02 -1.45442e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51273e+04 -9.03143e+04 8.52630e+05 2.95073e+02 2.70434e+02 Constr. rmsd 3.03742e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24664999 vol min/aver 0.320! load imb.: force 8.6% pme mesh/force 1.096 Step Time 24665000 49330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63699e+03 2.41945e+04 1.80330e+04 1.64930e+02 3.43707e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57938e+04 -2.49373e+03 -2.58927e+05 6.42097e+02 -1.44519e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55482e+04 -8.89705e+04 8.52486e+05 2.97326e+02 -1.20116e+02 Constr. rmsd 3.12407e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24665999 vol min/aver 0.323! load imb.: force 8.5% pme mesh/force 1.082 Step Time 24666000 49332.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47603e+03 2.44223e+04 1.78471e+04 1.75282e+02 3.35239e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58153e+04 -2.40771e+03 -2.59173e+05 5.95240e+02 -1.44897e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51877e+04 -8.97095e+04 8.52550e+05 2.95396e+02 -1.32725e+02 Constr. rmsd 3.06305e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24666999 vol min/aver 0.327! load imb.: force 14.8% pme mesh/force 1.087 Step Time 24667000 49334.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72971e+03 2.40576e+04 1.78067e+04 2.36443e+02 3.37503e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58939e+04 -2.86098e+03 -2.58523e+05 6.08089e+02 -1.44676e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46756e+04 -9.00008e+04 8.52550e+05 2.92655e+02 -3.48060e+02 Constr. rmsd 3.05105e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24667999 vol min/aver 0.316! load imb.: force 9.0% pme mesh/force 1.072 Step Time 24668000 49336.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71457e+03 2.42645e+04 1.77324e+04 1.82560e+02 3.42522e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59563e+04 -1.32575e+03 -2.59919e+05 6.37713e+02 -1.44332e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46511e+04 -8.96805e+04 8.52752e+05 2.92524e+02 5.53682e+02 Constr. rmsd 2.94361e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24668999 vol min/aver 0.326! load imb.: force 9.0% pme mesh/force 1.059 Step Time 24669000 49338.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49944e+03 2.44232e+04 1.77435e+04 2.09021e+02 3.36192e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59029e+04 -2.76589e+03 -2.59280e+05 6.63985e+02 -1.45241e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55491e+04 -8.96923e+04 8.52572e+05 2.97331e+02 -1.76837e+02 Constr. rmsd 2.98409e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24669999 vol min/aver 0.318! load imb.: force 8.7% pme mesh/force 1.071 Step Time 24670000 49340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59395e+03 2.42865e+04 1.78266e+04 1.74056e+02 3.51168e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59595e+04 -2.26800e+03 -2.59768e+05 5.93669e+02 -1.45090e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47577e+04 -9.03323e+04 8.52552e+05 2.93095e+02 -4.17632e+02 Constr. rmsd 3.00035e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24670999 vol min/aver 0.329! load imb.: force 12.1% pme mesh/force 1.116 Step Time 24671000 49342.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38157e+03 2.45608e+04 1.78948e+04 2.06309e+02 3.42767e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58939e+04 -2.63853e+03 -2.58312e+05 5.94340e+02 -1.43991e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52890e+04 -8.87025e+04 8.52551e+05 2.95938e+02 -7.77296e+01 Constr. rmsd 3.11517e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24671999 vol min/aver 0.343! load imb.: force 8.6% pme mesh/force 1.096 Step Time 24672000 49344.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49349e+03 2.42326e+04 1.80068e+04 1.72955e+02 3.44988e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60637e+04 -1.92652e+03 -2.60189e+05 6.30996e+02 -1.45066e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53662e+04 -8.96993e+04 8.52785e+05 2.96352e+02 -2.85018e+02 Constr. rmsd 2.99843e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24672999 vol min/aver 0.363! load imb.: force 13.2% pme mesh/force 1.032 Step Time 24673000 49346.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39898e+03 2.44388e+04 1.79652e+04 1.85025e+02 3.54527e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60024e+04 -2.87511e+03 -2.58524e+05 5.79509e+02 -1.44284e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55074e+04 -8.87763e+04 8.52861e+05 2.97107e+02 -9.30247e+01 Constr. rmsd 3.13711e-06 DD step 24673999 vol min/aver 0.348 load imb.: force 9.0% pme mesh/force 1.111 Step Time 24674000 49348.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56471e+03 2.43632e+04 1.78692e+04 2.12922e+02 3.48638e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58882e+04 -2.17379e+03 -2.59200e+05 6.38603e+02 -1.44351e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59432e+04 -8.84075e+04 8.52853e+05 2.99440e+02 2.88189e+02 Constr. rmsd 2.94284e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24674999 vol min/aver 0.322! load imb.: force 9.8% pme mesh/force 1.108 Step Time 24675000 49350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33147e+03 2.40108e+04 1.79342e+04 2.01056e+02 3.48981e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58450e+04 -2.66192e+03 -2.58235e+05 6.53508e+02 -1.44431e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57144e+04 -8.87167e+04 8.52926e+05 2.98216e+02 2.36489e+02 Constr. rmsd 3.21863e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24675999 vol min/aver 0.316! load imb.: force 9.4% pme mesh/force 1.062 Step Time 24676000 49352.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42356e+03 2.44784e+04 1.78774e+04 1.78302e+02 3.46697e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60310e+04 -2.96451e+03 -2.58278e+05 6.15959e+02 -1.44171e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44022e+04 -8.97683e+04 8.53042e+05 2.91192e+02 -3.83983e+02 Constr. rmsd 2.94755e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24676999 vol min/aver 0.348! load imb.: force 9.5% pme mesh/force 1.088 Step Time 24677000 49354.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42235e+03 2.43553e+04 1.78351e+04 1.95926e+02 3.44900e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58906e+04 -2.38525e+03 -2.59141e+05 6.31865e+02 -1.44746e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50812e+04 -8.96646e+04 8.52953e+05 2.94826e+02 6.45527e+01 Constr. rmsd 3.03373e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24677999 vol min/aver 0.323! load imb.: force 9.5% pme mesh/force 1.079 Step Time 24678000 49356.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51770e+03 2.46603e+04 1.77261e+04 1.77997e+02 3.35456e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59680e+04 -2.42416e+03 -2.59558e+05 6.30310e+02 -1.44947e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53072e+04 -8.96398e+04 8.53074e+05 2.96036e+02 2.64979e+02 Constr. rmsd 2.93121e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24678999 vol min/aver 0.354! load imb.: force 11.5% pme mesh/force 1.071 Step Time 24679000 49358.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53706e+03 2.40296e+04 1.78568e+04 2.08386e+02 3.40808e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60969e+04 -1.51204e+03 -2.59811e+05 6.33446e+02 -1.44553e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54826e+04 -8.90700e+04 8.52976e+05 2.96974e+02 1.39932e+02 Constr. rmsd 3.01780e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24679999 vol min/aver 0.340! load imb.: force 11.6% pme mesh/force 1.101 Step Time 24680000 49360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43145e+03 2.39483e+04 1.79754e+04 1.54949e+02 3.44267e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60986e+04 -2.15752e+03 -2.59141e+05 5.88615e+02 -1.44658e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57413e+04 -8.89169e+04 8.52857e+05 2.98360e+02 2.27974e+02 Constr. rmsd 3.25824e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24680999 vol min/aver 0.348! load imb.: force 11.8% pme mesh/force 1.119 Step Time 24681000 49362.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47271e+03 2.40691e+04 1.77610e+04 1.79187e+02 3.37844e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57108e+04 -2.22647e+03 -2.58959e+05 6.46774e+02 -1.44968e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48598e+04 -9.01080e+04 8.52954e+05 2.93641e+02 -8.07066e+01 Constr. rmsd 3.10640e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24681999 vol min/aver 0.342! load imb.: force 9.8% pme mesh/force 1.094 Step Time 24682000 49364.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48365e+03 2.41827e+04 1.77882e+04 2.03706e+02 3.41667e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61131e+04 -2.65468e+03 -2.59119e+05 6.64211e+02 -1.44921e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50227e+04 -8.98983e+04 8.53138e+05 2.94513e+02 -2.65707e+01 Constr. rmsd 2.96050e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24682999 vol min/aver 0.319! load imb.: force 9.5% pme mesh/force 1.084 Step Time 24683000 49366.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67084e+03 2.39151e+04 1.79409e+04 1.69296e+02 3.42815e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60462e+04 -2.72306e+03 -2.58350e+05 6.44950e+02 -1.44257e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56605e+04 -8.85968e+04 8.53188e+05 2.97927e+02 3.75959e+01 Constr. rmsd 2.92675e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24683999 vol min/aver 0.271! load imb.: force 14.2% pme mesh/force 1.090 Step Time 24684000 49368.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42998e+03 2.46331e+04 1.78609e+04 1.85436e+02 3.42149e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59680e+04 -1.75424e+03 -2.59188e+05 6.42187e+02 -1.43801e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62298e+04 -8.75710e+04 8.53200e+05 3.00974e+02 2.40815e+02 Constr. rmsd 3.12905e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24684999 vol min/aver 0.266! load imb.: force 8.9% pme mesh/force 1.108 Step Time 24685000 49370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57823e+03 2.42292e+04 1.79085e+04 1.65317e+02 3.48879e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61033e+04 -3.01197e+03 -2.57876e+05 6.48962e+02 -1.43766e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59858e+04 -8.77798e+04 8.53179e+05 2.99668e+02 -8.12398e+01 Constr. rmsd 2.97013e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24685999 vol min/aver 0.296! load imb.: force 12.2% pme mesh/force 1.069 Step Time 24686000 49372.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28927e+03 2.43985e+04 1.78863e+04 1.61727e+02 3.38222e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58111e+04 -2.09881e+03 -2.58594e+05 6.26118e+02 -1.44137e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50273e+04 -8.91098e+04 8.53012e+05 2.94538e+02 -1.41546e+02 Constr. rmsd 2.96632e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24686999 vol min/aver 0.315! load imb.: force 13.9% pme mesh/force 1.078 Step Time 24687000 49374.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25802e+03 2.42743e+04 1.78453e+04 1.94909e+02 3.47555e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59824e+04 -3.42919e+03 -2.58015e+05 6.25438e+02 -1.44788e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48203e+04 -8.99675e+04 8.53144e+05 2.93430e+02 -1.13474e+02 Constr. rmsd 2.90778e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24687999 vol min/aver 0.301! load imb.: force 12.1% pme mesh/force 1.084 Step Time 24688000 49376.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49626e+03 2.41802e+04 1.79482e+04 1.70603e+02 3.38096e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56699e+04 -2.34967e+03 -2.58951e+05 6.11395e+02 -1.44843e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43758e+04 -9.04675e+04 8.53186e+05 2.91051e+02 -4.64383e+02 Constr. rmsd 2.96247e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24688999 vol min/aver 0.279! load imb.: force 10.0% pme mesh/force 1.089 Step Time 24689000 49378.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46864e+03 2.41148e+04 1.80551e+04 2.06549e+02 3.51617e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60545e+04 -1.89418e+03 -2.59591e+05 6.49954e+02 -1.44419e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45363e+04 -8.98826e+04 8.53319e+05 2.91910e+02 5.44849e+02 Constr. rmsd 2.95924e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24689999 vol min/aver 0.305! load imb.: force 10.0% pme mesh/force 1.056 Step Time 24690000 49380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28227e+03 2.43466e+04 1.77981e+04 1.99175e+02 3.46456e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58194e+04 -2.59129e+03 -2.59289e+05 6.40757e+02 -1.45330e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53551e+04 -8.99744e+04 8.53323e+05 2.96292e+02 -1.44368e+02 Constr. rmsd 2.94649e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24690999 vol min/aver 0.279! load imb.: force 13.3% pme mesh/force 1.062 Step Time 24691000 49382.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52665e+03 2.43019e+04 1.80168e+04 1.72628e+02 3.44933e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56913e+04 -3.07326e+03 -2.58358e+05 6.06230e+02 -1.44667e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46545e+04 -9.00125e+04 8.53421e+05 2.92542e+02 -4.70123e+02 Constr. rmsd 3.05580e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24691999 vol min/aver 0.271! load imb.: force 11.7% pme mesh/force 1.077 Step Time 24692000 49384.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70499e+03 2.42574e+04 1.77568e+04 1.76771e+02 3.37766e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58638e+04 -2.22629e+03 -2.59539e+05 6.14623e+02 -1.45013e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48856e+04 -9.01273e+04 8.53567e+05 2.93779e+02 -3.52932e+02 Constr. rmsd 2.90782e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24692999 vol min/aver 0.287! load imb.: force 10.6% pme mesh/force 1.108 Step Time 24693000 49386.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54582e+03 2.42768e+04 1.78305e+04 1.78389e+02 3.42583e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58834e+04 -2.54754e+03 -2.59161e+05 6.21280e+02 -1.44947e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53947e+04 -8.95521e+04 8.53547e+05 2.96505e+02 -2.76858e+02 Constr. rmsd 3.27804e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24693999 vol min/aver 0.251! load imb.: force 13.2% pme mesh/force 1.073 Step Time 24694000 49388.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49214e+03 2.42197e+04 1.78841e+04 1.86249e+02 3.40513e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57505e+04 -2.36854e+03 -2.59097e+05 6.32219e+02 -1.44896e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50665e+04 -8.98291e+04 8.53572e+05 2.94747e+02 8.94403e+01 Constr. rmsd 3.01360e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24694999 vol min/aver 0.224! load imb.: force 17.7% pme mesh/force 1.046 Step Time 24695000 49390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50487e+03 2.45188e+04 1.80056e+04 2.04763e+02 3.40437e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57851e+04 -2.61504e+03 -2.58430e+05 6.48468e+02 -1.43973e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50204e+04 -8.89524e+04 8.53637e+05 2.94501e+02 4.44286e+01 Constr. rmsd 2.96632e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24695999 vol min/aver 0.266! load imb.: force 9.6% pme mesh/force 1.066 Step Time 24696000 49392.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44666e+03 2.45705e+04 1.81447e+04 1.92432e+02 3.42871e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57292e+04 -2.86884e+03 -2.58394e+05 6.40657e+02 -1.44110e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51776e+04 -8.89323e+04 8.53736e+05 2.95342e+02 3.91885e+01 Constr. rmsd 3.10386e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24696999 vol min/aver 0.277! load imb.: force 10.2% pme mesh/force 1.067 Step Time 24697000 49394.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60532e+03 2.43689e+04 1.79970e+04 1.77998e+02 3.33028e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55708e+04 -2.53504e+03 -2.58526e+05 6.10791e+02 -1.44400e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60672e+04 -8.83325e+04 8.53743e+05 3.00104e+02 -3.92495e+02 Constr. rmsd 2.97274e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24697999 vol min/aver 0.288! load imb.: force 9.0% pme mesh/force 1.068 Step Time 24698000 49396.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45964e+03 2.46049e+04 1.80480e+04 1.97038e+02 3.52720e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59212e+04 -2.52998e+03 -2.58736e+05 6.08257e+02 -1.43900e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59456e+04 -8.79542e+04 8.53742e+05 2.99453e+02 8.79061e+01 Constr. rmsd 3.02726e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24698999 vol min/aver 0.287! load imb.: force 10.8% pme mesh/force 1.077 Step Time 24699000 49398.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57573e+03 2.43623e+04 1.80810e+04 1.82908e+02 3.45246e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56671e+04 -3.04996e+03 -2.57398e+05 6.45041e+02 -1.43481e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64288e+04 -8.70524e+04 8.53759e+05 3.02040e+02 -1.76466e+02 Constr. rmsd 3.08731e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24699999 vol min/aver 0.314! load imb.: force 9.8% pme mesh/force 1.113 Step Time 24700000 49400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45070e+03 2.46581e+04 1.80247e+04 2.04037e+02 3.53950e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57432e+04 -2.49086e+03 -2.58630e+05 6.79263e+02 -1.43822e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59634e+04 -8.78584e+04 8.53754e+05 2.99548e+02 -1.13643e+02 Constr. rmsd 3.11901e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24700999 vol min/aver 0.327! load imb.: force 9.5% pme mesh/force 1.104 Step Time 24701000 49402.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42444e+03 2.45173e+04 1.78625e+04 1.60781e+02 3.45680e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56542e+04 -2.00200e+03 -2.58985e+05 6.42014e+02 -1.44269e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57070e+04 -8.85622e+04 8.53677e+05 2.98176e+02 -1.11582e+02 Constr. rmsd 3.03445e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24701999 vol min/aver 0.296! load imb.: force 10.1% pme mesh/force 1.090 Step Time 24702000 49404.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66986e+03 2.44176e+04 1.80463e+04 1.73039e+02 3.44899e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55423e+04 -2.93918e+03 -2.58503e+05 5.97633e+02 -1.44547e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57235e+04 -8.88230e+04 8.53867e+05 2.98264e+02 -2.08630e+02 Constr. rmsd 2.92752e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24702999 vol min/aver 0.307! load imb.: force 9.5% pme mesh/force 1.078 Step Time 24703000 49406.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54011e+03 2.44126e+04 1.80421e+04 2.06841e+02 3.47205e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58130e+04 -2.08326e+03 -2.59046e+05 6.07620e+02 -1.44035e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55446e+04 -8.84902e+04 8.53816e+05 2.97307e+02 2.09969e+02 Constr. rmsd 3.07200e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24703999 vol min/aver 0.300! load imb.: force 12.4% pme mesh/force 1.097 Step Time 24704000 49408.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61530e+03 2.43604e+04 1.77994e+04 1.86535e+02 3.38369e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59031e+04 -1.94039e+03 -2.59760e+05 6.00354e+02 -1.44852e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56658e+04 -8.91858e+04 8.53890e+05 2.97955e+02 1.10197e+01 Constr. rmsd 3.03563e-06 DD step 24704999 vol min/aver 0.299 load imb.: force 10.5% pme mesh/force 1.071 Step Time 24705000 49410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51349e+03 2.41687e+04 1.78062e+04 2.02695e+02 3.41585e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58775e+04 -2.21872e+03 -2.59483e+05 6.54863e+02 -1.45062e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52395e+04 -8.98227e+04 8.53913e+05 2.95674e+02 1.40159e+02 Constr. rmsd 3.02612e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24705999 vol min/aver 0.322! load imb.: force 8.4% pme mesh/force 1.084 Step Time 24706000 49412.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52865e+03 2.47284e+04 1.80385e+04 1.92360e+02 3.40441e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56087e+04 -2.48904e+03 -2.58570e+05 5.84473e+02 -1.43974e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56251e+04 -8.83484e+04 8.53983e+05 2.97738e+02 -4.30074e+01 Constr. rmsd 2.99442e-06 DD step 24706999 vol min/aver 0.307 load imb.: force 9.8% pme mesh/force 1.092 Step Time 24707000 49414.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49909e+03 2.44058e+04 1.78542e+04 1.96713e+02 3.40823e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55726e+04 -1.97771e+03 -2.59320e+05 5.81486e+02 -1.44780e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52483e+04 -8.95313e+04 8.54005e+05 2.95721e+02 -6.76798e+01 Constr. rmsd 3.04282e-06 DD step 24707999 vol min/aver 0.296 load imb.: force 11.9% pme mesh/force 1.092 Step Time 24708000 49416.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57921e+03 2.39750e+04 1.79800e+04 1.63389e+02 3.45809e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57015e+04 -2.51586e+03 -2.59000e+05 6.46939e+02 -1.45012e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53900e+04 -8.96221e+04 8.54076e+05 2.96479e+02 -1.07397e+02 Constr. rmsd 2.99168e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24708999 vol min/aver 0.306! load imb.: force 8.0% pme mesh/force 1.071 Step Time 24709000 49418.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63468e+03 2.40793e+04 1.80129e+04 1.86177e+02 3.51583e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57017e+04 -2.49403e+03 -2.58739e+05 6.21920e+02 -1.44480e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56363e+04 -8.88438e+04 8.54078e+05 2.97798e+02 -3.00520e+01 Constr. rmsd 2.96006e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24709999 vol min/aver 0.294! load imb.: force 12.6% pme mesh/force 1.047 Step Time 24710000 49420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47757e+03 2.38505e+04 1.78634e+04 1.79201e+02 3.41715e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58709e+04 -2.17282e+03 -2.58867e+05 6.31708e+02 -1.44749e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53663e+04 -8.93826e+04 8.54200e+05 2.96352e+02 -1.83261e+02 Constr. rmsd 3.02634e-06 DD step 24710999 vol min/aver 0.298 load imb.: force 12.1% pme mesh/force 1.106 Step Time 24711000 49422.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32737e+03 2.45099e+04 1.77598e+04 1.77715e+02 3.48613e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56824e+04 -2.45178e+03 -2.58631e+05 6.52331e+02 -1.44487e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51504e+04 -8.93366e+04 8.54198e+05 2.95197e+02 -1.11072e+02 Constr. rmsd 3.02366e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24711999 vol min/aver 0.326! load imb.: force 8.7% pme mesh/force 1.084 Step Time 24712000 49424.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48788e+03 2.39993e+04 1.79319e+04 1.82301e+02 3.42442e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57291e+04 -2.12804e+03 -2.58648e+05 6.42135e+02 -1.44379e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57137e+04 -8.86653e+04 8.54202e+05 2.98212e+02 2.73955e+02 Constr. rmsd 3.08708e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24712999 vol min/aver 0.326! load imb.: force 13.8% pme mesh/force 1.089 Step Time 24713000 49426.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55964e+03 2.42050e+04 1.79298e+04 1.88476e+02 3.52985e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58217e+04 -2.16618e+03 -2.59194e+05 6.04681e+02 -1.44521e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63988e+04 -8.81226e+04 8.54298e+05 3.01879e+02 1.56577e+02 Constr. rmsd 2.93820e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24713999 vol min/aver 0.345! load imb.: force 11.7% pme mesh/force 1.086 Step Time 24714000 49428.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52578e+03 2.44345e+04 1.78350e+04 1.69771e+02 3.44158e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56352e+04 -1.90750e+03 -2.59117e+05 6.20041e+02 -1.44363e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56297e+04 -8.87329e+04 8.54293e+05 2.97762e+02 1.73248e+02 Constr. rmsd 3.10377e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24714999 vol min/aver 0.325! load imb.: force 12.8% pme mesh/force 1.058 Step Time 24715000 49430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58871e+03 2.45530e+04 1.79543e+04 2.30818e+02 3.50463e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56827e+04 -1.97251e+03 -2.59324e+05 5.93012e+02 -1.44189e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55035e+04 -8.86859e+04 8.54456e+05 2.97087e+02 2.90910e+01 Constr. rmsd 2.89764e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24715999 vol min/aver 0.314! load imb.: force 9.7% pme mesh/force 1.090 Step Time 24716000 49432.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42032e+03 2.42368e+04 1.79465e+04 1.93570e+02 3.54745e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59089e+04 -2.94847e+03 -2.58314e+05 6.03159e+02 -1.44406e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55049e+04 -8.89009e+04 8.54427e+05 2.97094e+02 1.38466e+02 Constr. rmsd 2.89189e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24716999 vol min/aver 0.336! load imb.: force 8.4% pme mesh/force 1.073 Step Time 24717000 49434.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47520e+03 2.42354e+04 1.80696e+04 1.96999e+02 3.45821e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58595e+04 -2.24619e+03 -2.58925e+05 6.04409e+02 -1.44271e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62513e+04 -8.80200e+04 8.54636e+05 3.01089e+02 2.89685e+02 Constr. rmsd 3.09617e-06 DD step 24717999 vol min/aver 0.331 load imb.: force 10.8% pme mesh/force 1.097 Step Time 24718000 49436.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43812e+03 2.43495e+04 1.77049e+04 1.58937e+02 3.48898e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60034e+04 -2.15160e+03 -2.59725e+05 6.19661e+02 -1.45113e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54662e+04 -8.96466e+04 8.54665e+05 2.96887e+02 2.67986e+02 Constr. rmsd 2.98979e-06 DD step 24718999 vol min/aver 0.310 load imb.: force 9.6% pme mesh/force 1.066 Step Time 24719000 49438.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47137e+03 2.44589e+04 1.80288e+04 1.83464e+02 3.32699e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57247e+04 -2.56806e+03 -2.59225e+05 6.10830e+02 -1.44988e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54896e+04 -8.94982e+04 8.54744e+05 2.97012e+02 -5.86624e+01 Constr. rmsd 2.97361e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24719999 vol min/aver 0.316! load imb.: force 10.5% pme mesh/force 1.109 Step Time 24720000 49440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40959e+03 2.44206e+04 1.78621e+04 2.05294e+02 3.51619e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59526e+04 -1.88633e+03 -2.60219e+05 6.31628e+02 -1.45108e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49294e+04 -9.01785e+04 8.54720e+05 2.94013e+02 2.91916e+02 Constr. rmsd 2.83879e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24720999 vol min/aver 0.311! load imb.: force 10.0% pme mesh/force 1.090 Step Time 24721000 49442.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58158e+03 2.39513e+04 1.78150e+04 1.83085e+02 3.43975e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58785e+04 -2.63624e+03 -2.59240e+05 6.27500e+02 -1.45400e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44452e+04 -9.09544e+04 8.54848e+05 2.91422e+02 1.87987e+02 Constr. rmsd 2.91609e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24721999 vol min/aver 0.318! load imb.: force 11.6% pme mesh/force 1.071 Step Time 24722000 49444.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45831e+03 2.42000e+04 1.78527e+04 1.83721e+02 3.38911e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60142e+04 -2.73908e+03 -2.58862e+05 6.18867e+02 -1.44884e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46234e+04 -9.02604e+04 8.54806e+05 2.92376e+02 -2.97572e+01 Constr. rmsd 2.95113e-06 DD step 24722999 vol min/aver 0.315 load imb.: force 10.9% pme mesh/force 1.076 Step Time 24723000 49446.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41665e+03 2.44563e+04 1.81730e+04 1.87568e+02 3.52882e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60693e+04 -2.63667e+03 -2.58943e+05 6.71959e+02 -1.44076e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60142e+04 -8.80617e+04 8.54868e+05 2.99820e+02 8.76515e+01 Constr. rmsd 3.16543e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24723999 vol min/aver 0.328! load imb.: force 9.2% pme mesh/force 1.089 Step Time 24724000 49448.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55167e+03 2.41086e+04 1.78859e+04 1.85572e+02 3.43507e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59258e+04 -2.08786e+03 -2.59496e+05 6.14052e+02 -1.44877e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53385e+04 -8.95387e+04 8.54871e+05 2.96203e+02 1.94158e+01 Constr. rmsd 2.89152e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24724999 vol min/aver 0.315! load imb.: force 12.5% pme mesh/force 1.150 Step Time 24725000 49450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41423e+03 2.40460e+04 1.79354e+04 1.83872e+02 3.44868e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58311e+04 -2.18044e+03 -2.59270e+05 6.23207e+02 -1.44968e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47167e+04 -9.02510e+04 8.54769e+05 2.92875e+02 -3.21064e+02 Constr. rmsd 2.92161e-06 DD step 24725999 vol min/aver 0.322 load imb.: force 8.9% pme mesh/force 1.078 Step Time 24726000 49452.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44156e+03 2.42632e+04 1.78445e+04 1.49331e+02 3.44732e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61993e+04 -2.39564e+03 -2.58666e+05 6.50644e+02 -1.44066e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63599e+04 -8.77061e+04 8.54609e+05 3.01670e+02 8.70382e+01 Constr. rmsd 2.99878e-06 DD step 24726999 vol min/aver 0.311 load imb.: force 11.5% pme mesh/force 1.126 Step Time 24727000 49454.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66125e+03 2.37162e+04 1.78063e+04 2.02437e+02 3.41710e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59908e+04 -2.03195e+03 -2.59658e+05 6.10331e+02 -1.45286e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57376e+04 -8.95482e+04 8.54797e+05 2.98340e+02 -1.33379e+02 Constr. rmsd 3.06411e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24727999 vol min/aver 0.312! load imb.: force 10.3% pme mesh/force 1.087 Step Time 24728000 49456.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27261e+03 2.41604e+04 1.78827e+04 1.83608e+02 3.37850e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60303e+04 -2.30268e+03 -2.59381e+05 6.49567e+02 -1.45126e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49609e+04 -9.01654e+04 8.54875e+05 2.94182e+02 7.44436e+01 Constr. rmsd 3.03151e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24728999 vol min/aver 0.316! load imb.: force 13.8% pme mesh/force 1.087 Step Time 24729000 49458.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48088e+03 2.44870e+04 1.79015e+04 2.14156e+02 3.34114e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58824e+04 -1.91866e+03 -2.58686e+05 6.22099e+02 -1.43675e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59567e+04 -8.77183e+04 8.54879e+05 2.99512e+02 -1.28749e+02 Constr. rmsd 3.08112e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24729999 vol min/aver 0.323! load imb.: force 9.1% pme mesh/force 1.119 Step Time 24730000 49460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49259e+03 2.45458e+04 1.78490e+04 1.75765e+02 3.50191e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59058e+04 -2.31217e+03 -2.58768e+05 6.01306e+02 -1.44008e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56184e+04 -8.83898e+04 8.55042e+05 2.97702e+02 -3.50167e+02 Constr. rmsd 2.99154e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24730999 vol min/aver 0.326! load imb.: force 8.0% pme mesh/force 1.118 Step Time 24731000 49462.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37745e+03 2.46958e+04 1.80941e+04 1.79754e+02 3.49132e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58360e+04 -2.78550e+03 -2.58055e+05 6.44995e+02 -1.43521e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48237e+04 -8.86977e+04 8.55028e+05 2.93448e+02 3.90339e+01 Constr. rmsd 2.94969e-06 DD step 24731999 vol min/aver 0.326 load imb.: force 9.7% pme mesh/force 1.072 Step Time 24732000 49464.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66201e+03 2.48170e+04 1.79039e+04 1.73984e+02 3.41302e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56032e+04 -2.89181e+03 -2.58092e+05 6.24890e+02 -1.43786e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53239e+04 -8.84620e+04 8.55100e+05 2.96125e+02 -6.23305e+02 Constr. rmsd 3.03744e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 24732999 vol min/aver 0.327! load imb.: force 9.1% pme mesh/force 1.110 Step Time 24733000 49466.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35171e+03 2.42085e+04 1.78013e+04 1.57025e+02 3.44187e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60064e+04 -2.52760e+03 -2.58575e+05 6.24803e+02 -1.44511e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49880e+04 -8.95232e+04 8.55120e+05 2.94328e+02 -3.09212e+01 Constr. rmsd 2.95168e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24733999 vol min/aver 0.333! load imb.: force 10.5% pme mesh/force 1.068 Step Time 24734000 49468.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58402e+03 2.39379e+04 1.78310e+04 1.70118e+02 3.46908e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59310e+04 -2.37346e+03 -2.59261e+05 6.07276e+02 -1.45104e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57936e+04 -8.93108e+04 8.55029e+05 2.98639e+02 -4.93076e+02 Constr. rmsd 3.08496e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24734999 vol min/aver 0.338! load imb.: force 14.1% pme mesh/force 1.102 Step Time 24735000 49470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51558e+03 2.43102e+04 1.77791e+04 1.68765e+02 3.41460e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57757e+04 -2.06395e+03 -2.58802e+05 5.66982e+02 -1.44335e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45873e+04 -8.97475e+04 8.55084e+05 2.92183e+02 -1.95599e+02 Constr. rmsd 3.03304e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24735999 vol min/aver 0.337! load imb.: force 12.0% pme mesh/force 1.100 Step Time 24736000 49472.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58582e+03 2.43434e+04 1.77572e+04 2.17597e+02 3.41867e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59828e+04 -2.76468e+03 -2.58578e+05 6.51297e+02 -1.44386e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50909e+04 -8.92947e+04 8.55078e+05 2.94878e+02 -5.36481e+02 Constr. rmsd 3.05350e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24736999 vol min/aver 0.344! load imb.: force 9.4% pme mesh/force 1.089 Step Time 24737000 49474.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58400e+03 2.42631e+04 1.78273e+04 1.64407e+02 3.52721e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60411e+04 -3.06862e+03 -2.58068e+05 5.99643e+02 -1.44130e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53257e+04 -8.88044e+04 8.55155e+05 2.96135e+02 -1.45360e+02 Constr. rmsd 2.98071e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24737999 vol min/aver 0.340! load imb.: force 8.7% pme mesh/force 1.067 Step Time 24738000 49476.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62190e+03 2.39783e+04 1.78588e+04 2.03680e+02 3.46599e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60948e+04 -2.50558e+03 -2.58850e+05 5.57255e+02 -1.44575e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53857e+04 -8.91891e+04 8.55275e+05 2.96456e+02 3.42957e+02 Constr. rmsd 3.14588e-06 DD step 24738999 vol min/aver 0.332 load imb.: force 10.6% pme mesh/force 1.068 Step Time 24739000 49478.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53192e+03 2.43900e+04 1.77708e+04 2.06002e+02 3.41662e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60957e+04 -2.22757e+03 -2.59817e+05 6.02664e+02 -1.45031e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50701e+04 -8.99608e+04 8.55260e+05 2.94767e+02 2.32214e+02 Constr. rmsd 2.94349e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24739999 vol min/aver 0.323! load imb.: force 11.3% pme mesh/force 1.078 Step Time 24740000 49480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40268e+03 2.41263e+04 1.77258e+04 2.07812e+02 3.31568e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59230e+04 -2.71927e+03 -2.59095e+05 6.00545e+02 -1.45513e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46249e+04 -9.08879e+04 8.55462e+05 2.92384e+02 -4.56290e+02 Constr. rmsd 3.04321e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24740999 vol min/aver 0.329! load imb.: force 11.4% pme mesh/force 1.054 Step Time 24741000 49482.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28053e+03 2.41876e+04 1.78138e+04 1.82376e+02 3.40067e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60246e+04 -2.57288e+03 -2.59336e+05 6.04723e+02 -1.45414e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52306e+04 -9.01839e+04 8.55507e+05 2.95626e+02 4.84717e+02 Constr. rmsd 3.00708e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24741999 vol min/aver 0.316! load imb.: force 8.9% pme mesh/force 1.063 Step Time 24742000 49484.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42514e+03 2.42341e+04 1.78380e+04 1.85225e+02 3.49318e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57881e+04 -3.01305e+03 -2.58294e+05 6.36416e+02 -1.44707e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53949e+04 -8.93120e+04 8.55532e+05 2.96505e+02 1.82002e+02 Constr. rmsd 2.97288e-06 DD step 24742999 vol min/aver 0.326 load imb.: force 10.1% pme mesh/force 1.061 Step Time 24743000 49486.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54061e+03 2.46149e+04 1.79471e+04 1.61776e+02 3.49945e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58498e+04 -2.50396e+03 -2.59071e+05 5.70540e+02 -1.44391e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53959e+04 -8.89950e+04 8.55519e+05 2.96511e+02 1.40562e+02 Constr. rmsd 2.92997e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24743999 vol min/aver 0.324! load imb.: force 10.1% pme mesh/force 1.073 Step Time 24744000 49488.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48805e+03 2.46544e+04 1.78391e+04 1.95376e+02 3.41072e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55257e+04 -1.80470e+03 -2.59257e+05 6.04227e+02 -1.44345e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54351e+04 -8.89094e+04 8.55452e+05 2.96721e+02 1.24339e+02 Constr. rmsd 3.01616e-06 DD step 24744999 vol min/aver 0.307 load imb.: force 8.5% pme mesh/force 1.119 Step Time 24745000 49490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53859e+03 2.44930e+04 1.79703e+04 2.03915e+02 3.47936e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56608e+04 -2.23879e+03 -2.59176e+05 5.83073e+02 -1.44486e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51459e+04 -8.93398e+04 8.55462e+05 2.95172e+02 2.40115e+02 Constr. rmsd 2.96470e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24745999 vol min/aver 0.301! load imb.: force 11.5% pme mesh/force 1.078 Step Time 24746000 49492.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39006e+03 2.39697e+04 1.79953e+04 1.87528e+02 3.51676e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56988e+04 -2.08503e+03 -2.59538e+05 6.60185e+02 -1.45204e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47485e+04 -9.04558e+04 8.55386e+05 2.93046e+02 2.26119e+02 Constr. rmsd 3.03981e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24746999 vol min/aver 0.283! load imb.: force 11.8% pme mesh/force 1.122 Step Time 24747000 49494.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26747e+03 2.42523e+04 1.79376e+04 2.00740e+02 3.34950e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54826e+04 -1.26019e+03 -2.60160e+05 6.07399e+02 -1.45322e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46024e+04 -9.07199e+04 8.55443e+05 2.92263e+02 -1.11405e+02 Constr. rmsd 2.97366e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24747999 vol min/aver 0.274! load imb.: force 12.8% pme mesh/force 1.083 Step Time 24748000 49496.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40557e+03 2.44446e+04 1.79262e+04 2.07201e+02 3.56746e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56634e+04 -2.36304e+03 -2.58356e+05 6.54010e+02 -1.43850e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49108e+04 -8.89394e+04 8.55589e+05 2.93914e+02 1.67802e+02 Constr. rmsd 3.12593e-06 DD step 24748999 vol min/aver 0.284 load imb.: force 16.3% pme mesh/force 1.091 Step Time 24749000 49498.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56818e+03 2.45386e+04 1.80063e+04 2.12145e+02 3.55664e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56692e+04 -1.73865e+03 -2.59677e+05 6.09867e+02 -1.44254e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49446e+04 -8.93098e+04 8.55744e+05 2.94095e+02 2.81407e+02 Constr. rmsd 3.04877e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24749999 vol min/aver 0.299! load imb.: force 14.4% pme mesh/force 1.088 Step Time 24750000 49500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52024e+03 2.43867e+04 1.80579e+04 1.88842e+02 3.51620e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57064e+04 -2.46260e+03 -2.59273e+05 6.36325e+02 -1.44723e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57021e+04 -8.90208e+04 8.55815e+05 2.98150e+02 -2.46885e+02 Constr. rmsd 2.94011e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24750999 vol min/aver 0.293! load imb.: force 9.6% pme mesh/force 1.125 Step Time 24751000 49502.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43871e+03 2.46209e+04 1.79798e+04 1.89799e+02 3.43642e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57254e+04 -2.19914e+03 -2.58728e+05 6.04949e+02 -1.43931e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55060e+04 -8.84246e+04 8.55768e+05 2.97100e+02 -4.35411e+01 Constr. rmsd 3.10442e-06 DD step 24751999 vol min/aver 0.304 load imb.: force 8.3% pme mesh/force 1.063 Step Time 24752000 49504.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52037e+03 2.44331e+04 1.78072e+04 2.25721e+02 3.33920e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57921e+04 -2.32255e+03 -2.59590e+05 6.16965e+02 -1.45177e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55249e+04 -8.96524e+04 8.55836e+05 2.97201e+02 -4.32552e+02 Constr. rmsd 2.99149e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24752999 vol min/aver 0.292! load imb.: force 11.5% pme mesh/force 1.111 Step Time 24753000 49506.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48828e+03 2.42080e+04 1.77887e+04 1.63871e+02 3.43867e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58037e+04 -2.21569e+03 -2.58925e+05 6.35826e+02 -1.44614e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55014e+04 -8.91123e+04 8.55930e+05 2.97075e+02 -6.33795e+00 Constr. rmsd 3.05707e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24753999 vol min/aver 0.289! load imb.: force 13.3% pme mesh/force 1.062 Step Time 24754000 49508.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47556e+03 2.44545e+04 1.78646e+04 1.65967e+02 3.33428e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59847e+04 -2.05243e+03 -2.60184e+05 6.70239e+02 -1.45287e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53715e+04 -8.99153e+04 8.55944e+05 2.96380e+02 -6.11467e+01 Constr. rmsd 3.11793e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24754999 vol min/aver 0.290! load imb.: force 11.1% pme mesh/force 1.111 Step Time 24755000 49510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67257e+03 2.45776e+04 1.77358e+04 1.81466e+02 3.42014e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60824e+04 -1.87392e+03 -2.59225e+05 6.27506e+02 -1.43801e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53581e+04 -8.84432e+04 8.55868e+05 2.96308e+02 -1.85828e+02 Constr. rmsd 2.92826e-06 DD step 24755999 vol min/aver 0.290 load imb.: force 10.1% pme mesh/force 1.078 Step Time 24756000 49512.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70735e+03 2.44925e+04 1.77321e+04 1.70511e+02 3.46802e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59893e+04 -2.06291e+03 -2.59251e+05 5.93757e+02 -1.44160e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52310e+04 -8.89290e+04 8.55912e+05 2.95628e+02 -7.82275e+01 Constr. rmsd 3.14472e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24756999 vol min/aver 0.292! load imb.: force 13.6% pme mesh/force 1.056 Step Time 24757000 49514.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69291e+03 2.42288e+04 1.79508e+04 2.02049e+02 3.51285e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60371e+04 -3.06766e+03 -2.58077e+05 6.31448e+02 -1.43889e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51687e+04 -8.87198e+04 8.56127e+05 2.95295e+02 -2.75795e+02 Constr. rmsd 3.11497e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24757999 vol min/aver 0.303! load imb.: force 8.8% pme mesh/force 1.086 Step Time 24758000 49516.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65220e+03 2.44071e+04 1.78721e+04 1.83609e+02 3.43122e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60029e+04 -2.83020e+03 -2.58483e+05 6.29939e+02 -1.44134e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47584e+04 -8.93760e+04 8.56144e+05 2.93098e+02 -1.54441e+02 Constr. rmsd 3.04053e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24758999 vol min/aver 0.298! load imb.: force 9.3% pme mesh/force 1.092 Step Time 24759000 49518.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57278e+03 2.41648e+04 1.78471e+04 1.53558e+02 3.47779e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58294e+04 -2.22550e+03 -2.59262e+05 5.85807e+02 -1.44856e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49269e+04 -8.99289e+04 8.56273e+05 2.94001e+02 -7.40404e+01 Constr. rmsd 3.02739e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24759999 vol min/aver 0.307! load imb.: force 10.7% pme mesh/force 1.038 Step Time 24760000 49520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41571e+03 2.43740e+04 1.80485e+04 2.14223e+02 3.38699e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57070e+04 -2.44158e+03 -2.58683e+05 6.13783e+02 -1.44364e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53811e+04 -8.89829e+04 8.56283e+05 2.96431e+02 5.25656e+01 Constr. rmsd 2.98034e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24760999 vol min/aver 0.267! load imb.: force 9.4% pme mesh/force 1.050 Step Time 24761000 49522.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35383e+03 2.41329e+04 1.80655e+04 1.61056e+02 3.46789e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57319e+04 -2.57758e+03 -2.58672e+05 6.13747e+02 -1.44723e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62937e+04 -8.84290e+04 8.56165e+05 3.01316e+02 6.22094e+01 Constr. rmsd 3.23932e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24761999 vol min/aver 0.288! load imb.: force 13.1% pme mesh/force 1.052 Step Time 24762000 49524.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55194e+03 2.43466e+04 1.77220e+04 1.83919e+02 3.38036e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58176e+04 -2.01233e+03 -2.59414e+05 6.23912e+02 -1.44800e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54977e+04 -8.93024e+04 8.56178e+05 2.97056e+02 -3.03024e+02 Constr. rmsd 3.03262e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24762999 vol min/aver 0.278! load imb.: force 10.0% pme mesh/force 1.094 Step Time 24763000 49526.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36151e+03 2.43671e+04 1.81337e+04 2.04619e+02 3.52478e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59046e+04 -2.85483e+03 -2.58311e+05 6.54051e+02 -1.44015e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47811e+04 -8.92343e+04 8.56120e+05 2.93220e+02 -1.83471e+02 Constr. rmsd 2.96153e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24763999 vol min/aver 0.297! load imb.: force 10.3% pme mesh/force 1.089 Step Time 24764000 49528.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49485e+03 2.46086e+04 1.79074e+04 1.78098e+02 3.41373e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59491e+04 -1.92547e+03 -2.59667e+05 6.27872e+02 -1.44413e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54816e+04 -8.89311e+04 8.56262e+05 2.96970e+02 3.39285e+01 Constr. rmsd 3.06206e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24764999 vol min/aver 0.309! load imb.: force 13.0% pme mesh/force 1.081 Step Time 24765000 49530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59135e+03 2.47252e+04 1.79831e+04 1.99307e+02 3.31136e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57356e+04 -2.17696e+03 -2.58923e+05 6.12968e+02 -1.43941e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50185e+04 -8.89222e+04 8.56256e+05 2.94491e+02 -4.31722e+02 Constr. rmsd 2.91490e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24765999 vol min/aver 0.303! load imb.: force 10.2% pme mesh/force 1.143 Step Time 24766000 49532.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52832e+03 2.43086e+04 1.77004e+04 1.66985e+02 3.42215e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59146e+04 -2.80268e+03 -2.58020e+05 6.27482e+02 -1.44154e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58983e+04 -8.82558e+04 8.56266e+05 2.99200e+02 1.17710e+02 Constr. rmsd 2.91902e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24766999 vol min/aver 0.315! load imb.: force 9.5% pme mesh/force 1.099 Step Time 24767000 49534.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61182e+03 2.46687e+04 1.78986e+04 1.92539e+02 3.45066e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60981e+04 -2.00765e+03 -2.59189e+05 5.79378e+02 -1.43697e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60163e+04 -8.76803e+04 8.56381e+05 2.99831e+02 -1.66489e+02 Constr. rmsd 3.09235e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24767999 vol min/aver 0.312! load imb.: force 12.0% pme mesh/force 1.102 Step Time 24768000 49536.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38803e+03 2.41145e+04 1.79105e+04 1.70516e+02 3.49983e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57723e+04 -2.38998e+03 -2.58418e+05 6.25036e+02 -1.44328e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54027e+04 -8.89248e+04 8.56306e+05 2.96547e+02 2.37155e+02 Constr. rmsd 3.08133e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24768999 vol min/aver 0.313! load imb.: force 9.1% pme mesh/force 1.108 Step Time 24769000 49538.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46575e+03 2.42704e+04 1.78878e+04 1.92897e+02 3.39263e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57412e+04 -1.73166e+03 -2.59550e+05 6.05990e+02 -1.44725e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53378e+04 -8.93872e+04 8.56395e+05 2.96200e+02 -2.50930e+02 Constr. rmsd 2.92228e-06 DD step 24769999 vol min/aver 0.312 load imb.: force 10.0% pme mesh/force 1.090 Step Time 24770000 49540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59902e+03 2.43382e+04 1.79609e+04 2.03569e+02 3.41896e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55647e+04 -2.20077e+03 -2.59247e+05 6.33081e+02 -1.44730e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51274e+04 -8.96023e+04 8.56396e+05 2.95074e+02 -2.43843e+02 Constr. rmsd 2.96961e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24770999 vol min/aver 0.324! load imb.: force 9.3% pme mesh/force 1.112 Step Time 24771000 49542.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39297e+03 2.42497e+04 1.78931e+04 2.52630e+02 3.48086e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56180e+04 -2.50826e+03 -2.58041e+05 5.93169e+02 -1.44069e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58851e+04 -8.81838e+04 8.56351e+05 2.99129e+02 9.07989e+01 Constr. rmsd 3.05527e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24771999 vol min/aver 0.323! load imb.: force 8.8% pme mesh/force 1.141 Step Time 24772000 49544.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54889e+03 2.40204e+04 1.78922e+04 1.64779e+02 3.37594e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57661e+04 -2.24098e+03 -2.59001e+05 6.55088e+02 -1.44819e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51525e+04 -8.96665e+04 8.56585e+05 2.95208e+02 3.57197e+02 Constr. rmsd 3.03981e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24772999 vol min/aver 0.330! load imb.: force 8.0% pme mesh/force 1.160 Step Time 24773000 49546.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63772e+03 2.43453e+04 1.79040e+04 1.96980e+02 3.35973e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58020e+04 -1.88170e+03 -2.59149e+05 6.30958e+02 -1.44154e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57349e+04 -8.84189e+04 8.56633e+05 2.98325e+02 9.89943e+01 Constr. rmsd 3.07379e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24773999 vol min/aver 0.325! load imb.: force 8.6% pme mesh/force 1.104 Step Time 24774000 49548.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52932e+03 2.43069e+04 1.78175e+04 1.71808e+02 3.36394e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56893e+04 -2.54236e+03 -2.58222e+05 6.09414e+02 -1.44277e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60975e+04 -8.81791e+04 8.56704e+05 3.00266e+02 -1.35338e+02 Constr. rmsd 3.01981e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24774999 vol min/aver 0.325! load imb.: force 9.2% pme mesh/force 1.066 Step Time 24775000 49550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50130e+03 2.47974e+04 1.79107e+04 1.79767e+02 3.39018e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54923e+04 -1.77079e+03 -2.59104e+05 6.17745e+02 -1.43985e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59199e+04 -8.80651e+04 8.56724e+05 2.99315e+02 2.97697e+01 Constr. rmsd 3.09254e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24775999 vol min/aver 0.333! load imb.: force 9.6% pme mesh/force 1.118 Step Time 24776000 49552.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59516e+03 2.44471e+04 1.78922e+04 1.50812e+02 3.48910e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55141e+04 -2.15695e+03 -2.58350e+05 6.79574e+02 -1.43739e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60578e+04 -8.76808e+04 8.56731e+05 3.00053e+02 1.92400e+02 Constr. rmsd 3.00457e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24776999 vol min/aver 0.333! load imb.: force 11.9% pme mesh/force 1.093 Step Time 24777000 49554.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51597e+03 2.44955e+04 1.80802e+04 1.94410e+02 3.45516e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59777e+04 -2.14708e+03 -2.58646e+05 6.13065e+02 -1.43461e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53612e+04 -8.80994e+04 8.56819e+05 2.96325e+02 -5.93323e+00 Constr. rmsd 3.12474e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24777999 vol min/aver 0.326! load imb.: force 10.4% pme mesh/force 1.099 Step Time 24778000 49556.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51959e+03 2.41808e+04 1.79909e+04 2.65609e+02 3.45089e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59827e+04 -2.39576e+03 -2.59302e+05 6.03076e+02 -1.44704e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55744e+04 -8.91296e+04 8.56926e+05 2.97466e+02 -5.97309e+01 Constr. rmsd 2.95528e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24778999 vol min/aver 0.342! load imb.: force 9.5% pme mesh/force 1.101 Step Time 24779000 49558.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57299e+03 2.41564e+04 1.78749e+04 2.17573e+02 3.43238e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58706e+04 -2.07383e+03 -2.59113e+05 5.78110e+02 -1.44484e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54268e+04 -8.90571e+04 8.56884e+05 2.96676e+02 3.26285e+02 Constr. rmsd 2.91727e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24779999 vol min/aver 0.316! load imb.: force 11.3% pme mesh/force 1.091 Step Time 24780000 49560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53787e+03 2.44350e+04 1.79830e+04 1.83847e+02 3.48240e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57034e+04 -2.40020e+03 -2.58361e+05 6.16572e+02 -1.43819e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55772e+04 -8.82415e+04 8.56917e+05 2.97481e+02 -8.11758e+01 Constr. rmsd 3.05226e-06 DD step 24780999 vol min/aver 0.291 load imb.: force 11.1% pme mesh/force 1.103 Step Time 24781000 49562.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53610e+03 2.40987e+04 1.79055e+04 1.83985e+02 3.51783e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58344e+04 -2.70434e+03 -2.58432e+05 6.43397e+02 -1.44416e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56847e+04 -8.87314e+04 8.56969e+05 2.98056e+02 3.92796e+01 Constr. rmsd 3.00888e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24781999 vol min/aver 0.294! load imb.: force 11.6% pme mesh/force 1.063 Step Time 24782000 49564.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48703e+03 2.42932e+04 1.78476e+04 1.92641e+02 3.42571e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56920e+04 -2.51585e+03 -2.58733e+05 6.42441e+02 -1.44668e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50736e+04 -8.95949e+04 8.56932e+05 2.94786e+02 2.79629e+02 Constr. rmsd 2.99973e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24782999 vol min/aver 0.321! load imb.: force 8.3% pme mesh/force 1.095 Step Time 24783000 49566.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68669e+03 2.41799e+04 1.80345e+04 1.46454e+02 3.46998e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57263e+04 -2.07260e+03 -2.59727e+05 5.94760e+02 -1.44961e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48547e+04 -9.01064e+04 8.57034e+05 2.93614e+02 -1.85954e+02 Constr. rmsd 2.88543e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24783999 vol min/aver 0.336! load imb.: force 10.4% pme mesh/force 1.068 Step Time 24784000 49568.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50188e+03 2.42966e+04 1.79833e+04 1.73368e+02 3.44173e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57545e+04 -2.53613e+03 -2.58920e+05 6.21159e+02 -1.44684e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52055e+04 -8.94783e+04 8.57088e+05 2.95491e+02 -8.62854e-01 Constr. rmsd 3.01108e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24784999 vol min/aver 0.332! load imb.: force 8.8% pme mesh/force 1.107 Step Time 24785000 49570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51875e+03 2.41933e+04 1.81159e+04 1.81157e+02 3.43355e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56168e+04 -2.51121e+03 -2.58531e+05 6.12042e+02 -1.44371e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46077e+04 -8.97632e+04 8.57168e+05 2.92292e+02 -1.54988e+02 Constr. rmsd 2.93290e-06 DD step 24785999 vol min/aver 0.331 load imb.: force 8.4% pme mesh/force 1.075 Step Time 24786000 49572.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54297e+03 2.46193e+04 1.78650e+04 1.86350e+02 3.40057e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57806e+04 -1.69918e+03 -2.59590e+05 6.24081e+02 -1.44271e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50586e+04 -8.92120e+04 8.57138e+05 2.94705e+02 4.93240e+01 Constr. rmsd 3.05225e-06 DD step 24786999 vol min/aver 0.343 load imb.: force 9.7% pme mesh/force 1.109 Step Time 24787000 49574.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49362e+03 2.40966e+04 1.81498e+04 1.86460e+02 3.41793e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57512e+04 -1.47049e+03 -2.60421e+05 6.67482e+02 -1.45128e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49722e+04 -9.01562e+04 8.57264e+05 2.94243e+02 3.74892e+02 Constr. rmsd 2.90021e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24787999 vol min/aver 0.313! load imb.: force 10.0% pme mesh/force 1.046 Step Time 24788000 49576.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32812e+03 2.41701e+04 1.79916e+04 2.10693e+02 3.45615e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55909e+04 -2.06180e+03 -2.59487e+05 5.98307e+02 -1.45203e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45281e+04 -9.06750e+04 8.57210e+05 2.91866e+02 -6.53293e+01 Constr. rmsd 2.99603e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24788999 vol min/aver 0.350! load imb.: force 9.4% pme mesh/force 1.099 Step Time 24789000 49578.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45078e+03 2.43152e+04 1.80293e+04 1.95304e+02 3.40350e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55043e+04 -1.87633e+03 -2.59349e+05 6.03087e+02 -1.44724e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51505e+04 -8.95735e+04 8.57237e+05 2.95197e+02 -1.93592e+02 Constr. rmsd 2.95454e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24789999 vol min/aver 0.343! load imb.: force 9.6% pme mesh/force 1.109 Step Time 24790000 49580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66115e+03 2.42010e+04 1.77768e+04 1.60159e+02 3.36386e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56301e+04 -2.05277e+03 -2.59321e+05 6.23914e+02 -1.44957e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52251e+04 -8.97318e+04 8.57198e+05 2.95597e+02 -1.40142e+02 Constr. rmsd 3.00558e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24790999 vol min/aver 0.328! load imb.: force 12.8% pme mesh/force 1.122 Step Time 24791000 49582.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48749e+03 2.42015e+04 1.77744e+04 1.52169e+02 3.40289e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57033e+04 -1.63480e+03 -2.59839e+05 6.48795e+02 -1.45103e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53301e+04 -8.97729e+04 8.57114e+05 2.96158e+02 1.98414e+02 Constr. rmsd 2.86879e-06 DD step 24791999 vol min/aver 0.326 load imb.: force 13.2% pme mesh/force 1.065 Step Time 24792000 49584.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31791e+03 2.41611e+04 1.78802e+04 1.89768e+02 3.47750e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58156e+04 -2.40283e+03 -2.59001e+05 6.22997e+02 -1.44939e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48989e+04 -9.00399e+04 8.57154e+05 2.93850e+02 1.93701e+02 Constr. rmsd 2.88972e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24792999 vol min/aver 0.339! load imb.: force 10.6% pme mesh/force 1.067 Step Time 24793000 49586.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46859e+03 2.43464e+04 1.78134e+04 1.74825e+02 3.46421e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57672e+04 -2.09485e+03 -2.58916e+05 6.65488e+02 -1.44311e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54030e+04 -8.89079e+04 8.57117e+05 2.96549e+02 -3.65512e+02 Constr. rmsd 3.06728e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24793999 vol min/aver 0.343! load imb.: force 9.4% pme mesh/force 1.073 Step Time 24794000 49588.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50067e+03 2.41849e+04 1.77541e+04 1.87246e+02 3.30164e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56777e+04 -2.41732e+03 -2.58158e+05 6.39317e+02 -1.44330e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56746e+04 -8.86552e+04 8.57163e+05 2.98002e+02 -3.40718e+02 Constr. rmsd 3.12004e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24794999 vol min/aver 0.324! load imb.: force 10.4% pme mesh/force 1.121 Step Time 24795000 49590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46754e+03 2.45488e+04 1.77600e+04 1.88140e+02 3.39662e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58096e+04 -2.65946e+03 -2.57971e+05 6.33844e+02 -1.43826e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46058e+04 -8.92204e+04 8.57357e+05 2.92282e+02 -2.61080e+02 Constr. rmsd 2.99653e-06 DD step 24795999 vol min/aver 0.324 load imb.: force 8.9% pme mesh/force 1.076 Step Time 24796000 49592.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42505e+03 2.45384e+04 1.77694e+04 1.65315e+02 3.38220e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56400e+04 -2.36066e+03 -2.58814e+05 6.39388e+02 -1.44614e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56513e+04 -8.89632e+04 8.57563e+05 2.97878e+02 1.51153e+02 Constr. rmsd 2.96377e-06 DD step 24796999 vol min/aver 0.315 load imb.: force 9.6% pme mesh/force 1.060 Step Time 24797000 49594.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38152e+03 2.39992e+04 1.77973e+04 1.83572e+02 3.42811e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56741e+04 -1.90804e+03 -2.59330e+05 6.44488e+02 -1.45130e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62764e+04 -8.88534e+04 8.57539e+05 3.01224e+02 5.85372e+02 Constr. rmsd 2.96457e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24797999 vol min/aver 0.316! load imb.: force 10.3% pme mesh/force 1.095 Step Time 24798000 49596.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49324e+03 2.41661e+04 1.79646e+04 2.06228e+02 3.43275e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56875e+04 -2.70541e+03 -2.58292e+05 6.01356e+02 -1.44446e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52952e+04 -8.91506e+04 8.57625e+05 2.95972e+02 -1.58489e+02 Constr. rmsd 3.10172e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24798999 vol min/aver 0.308! load imb.: force 10.4% pme mesh/force 1.066 Step Time 24799000 49598.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56482e+03 2.43976e+04 1.79580e+04 1.96029e+02 3.34506e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57185e+04 -2.17287e+03 -2.58401e+05 6.06498e+02 -1.43787e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60355e+04 -8.77519e+04 8.57591e+05 2.99934e+02 2.66541e+02 Constr. rmsd 3.04424e-06 DD step 24799999 vol min/aver 0.321 load imb.: force 11.2% pme mesh/force 1.075 Step Time 24800000 49600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70390e+03 2.43157e+04 1.78932e+04 1.78934e+02 3.43888e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58088e+04 -2.60244e+03 -2.58388e+05 5.96253e+02 -1.44055e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61891e+04 -8.78658e+04 8.57757e+05 3.00757e+02 1.50761e+02 Constr. rmsd 3.13698e-06 DD step 24800999 vol min/aver 0.315 load imb.: force 9.0% pme mesh/force 1.079 Step Time 24801000 49602.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33805e+03 2.44714e+04 1.79516e+04 2.35434e+02 3.50609e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60912e+04 -2.77004e+03 -2.58114e+05 6.20479e+02 -1.43669e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55576e+04 -8.81117e+04 8.57832e+05 2.97376e+02 6.01046e+02 Constr. rmsd 3.02982e-06 DD step 24801999 vol min/aver 0.291 load imb.: force 24.6% pme mesh/force 0.991 Step Time 24802000 49604.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51650e+03 2.44095e+04 1.78618e+04 2.14409e+02 3.44679e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57838e+04 -1.60461e+03 -2.59484e+05 6.55121e+02 -1.44200e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56113e+04 -8.85890e+04 8.57862e+05 2.97664e+02 7.76560e+02 Constr. rmsd 2.91900e-06 DD step 24802999 vol min/aver 0.285 load imb.: force 10.6% pme mesh/force 1.080 Step Time 24803000 49606.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56924e+03 2.43971e+04 1.79395e+04 1.89270e+02 3.39983e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58499e+04 -2.53760e+03 -2.58370e+05 6.10029e+02 -1.43952e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58552e+04 -8.80972e+04 8.57758e+05 2.98969e+02 -3.42306e+02 Constr. rmsd 3.03261e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24803999 vol min/aver 0.292! load imb.: force 11.0% pme mesh/force 1.096 Step Time 24804000 49608.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56271e+03 2.40616e+04 1.77239e+04 1.61096e+02 3.44378e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59868e+04 -2.12539e+03 -2.59484e+05 5.90908e+02 -1.45079e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54711e+04 -8.96077e+04 8.57658e+05 2.96913e+02 5.79814e+01 Constr. rmsd 3.07973e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24804999 vol min/aver 0.302! load imb.: force 11.5% pme mesh/force 1.058 Step Time 24805000 49610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46700e+03 2.46043e+04 1.80092e+04 1.66908e+02 3.47805e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59089e+04 -1.89773e+03 -2.59476e+05 6.17186e+02 -1.44123e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50145e+04 -8.91082e+04 8.57772e+05 2.94469e+02 4.80934e+01 Constr. rmsd 2.98369e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24805999 vol min/aver 0.310! load imb.: force 10.6% pme mesh/force 1.062 Step Time 24806000 49612.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47791e+03 2.41786e+04 1.78756e+04 1.81647e+02 3.49434e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59395e+04 -1.88222e+03 -2.59354e+05 6.64112e+02 -1.44424e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50506e+04 -8.93735e+04 8.57804e+05 2.94663e+02 2.70837e+02 Constr. rmsd 2.97539e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24806999 vol min/aver 0.309! load imb.: force 13.1% pme mesh/force 1.061 Step Time 24807000 49614.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64473e+03 2.42586e+04 1.76755e+04 1.87596e+02 3.33710e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59522e+04 -2.37482e+03 -2.58707e+05 6.18638e+02 -1.44407e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46705e+04 -8.97368e+04 8.57842e+05 2.92628e+02 -7.44644e+02 Constr. rmsd 2.97232e-06 DD step 24807999 vol min/aver 0.319 load imb.: force 13.1% pme mesh/force 1.046 Step Time 24808000 49616.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42538e+03 2.47553e+04 1.77160e+04 1.86164e+02 3.50618e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60159e+04 -1.83177e+03 -2.59068e+05 5.89289e+02 -1.43706e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54317e+04 -8.82741e+04 8.57820e+05 2.96702e+02 6.15168e+02 Constr. rmsd 2.89715e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24808999 vol min/aver 0.297! load imb.: force 14.8% pme mesh/force 1.043 Step Time 24809000 49618.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31413e+03 2.42810e+04 1.77668e+04 1.66510e+02 3.44921e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63141e+04 -1.99605e+03 -2.59802e+05 6.27615e+02 -1.44879e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47805e+04 -9.00983e+04 8.57983e+05 2.93217e+02 2.94437e+02 Constr. rmsd 2.85600e-06 DD step 24809999 vol min/aver 0.279 load imb.: force 13.2% pme mesh/force 1.088 Step Time 24810000 49620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66786e+03 2.43653e+04 1.77506e+04 1.58669e+02 3.33177e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59951e+04 -2.30809e+03 -2.58824e+05 6.10666e+02 -1.44252e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53583e+04 -8.88938e+04 8.58063e+05 2.96310e+02 6.73396e+00 Constr. rmsd 3.03546e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24810999 vol min/aver 0.299! load imb.: force 10.8% pme mesh/force 1.051 Step Time 24811000 49622.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48120e+03 2.43640e+04 1.78832e+04 1.98367e+02 3.48272e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59639e+04 -2.31053e+03 -2.58712e+05 6.15812e+02 -1.44033e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56638e+04 -8.83695e+04 8.58034e+05 2.97945e+02 -3.52314e+02 Constr. rmsd 3.02314e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24811999 vol min/aver 0.333! load imb.: force 13.3% pme mesh/force 1.062 Step Time 24812000 49624.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60384e+03 2.42907e+04 1.77292e+04 1.61307e+02 3.45741e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60157e+04 -2.24961e+03 -2.59230e+05 6.30755e+02 -1.44590e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55297e+04 -8.90607e+04 8.57901e+05 2.97227e+02 -2.89496e+02 Constr. rmsd 2.96507e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24812999 vol min/aver 0.329! load imb.: force 9.0% pme mesh/force 1.039 Step Time 24813000 49626.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55137e+03 2.39485e+04 1.78121e+04 1.79775e+02 3.47528e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59572e+04 -2.48024e+03 -2.58588e+05 6.43079e+02 -1.44501e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52896e+04 -8.92115e+04 8.57924e+05 2.95942e+02 -2.99544e+02 Constr. rmsd 3.04411e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24813999 vol min/aver 0.311! load imb.: force 10.5% pme mesh/force 1.088 Step Time 24814000 49628.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43195e+03 2.41535e+04 1.78123e+04 1.98610e+02 3.46552e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61209e+04 -2.07688e+03 -2.59309e+05 6.67850e+02 -1.44535e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48195e+04 -8.97158e+04 8.58096e+05 2.93425e+02 -4.01314e+02 Constr. rmsd 2.94388e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24814999 vol min/aver 0.315! load imb.: force 10.5% pme mesh/force 1.079 Step Time 24815000 49630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49519e+03 2.43132e+04 1.79172e+04 1.74867e+02 3.42936e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58079e+04 -2.02426e+03 -2.59195e+05 6.51354e+02 -1.44430e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52557e+04 -8.91743e+04 8.58137e+05 2.95760e+02 3.54347e+01 Constr. rmsd 2.94071e-06 DD step 24815999 vol min/aver 0.326 load imb.: force 10.2% pme mesh/force 1.100 Step Time 24816000 49632.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23548e+03 2.40815e+04 1.78425e+04 1.87019e+02 3.44229e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59430e+04 -2.58133e+03 -2.58387e+05 6.33720e+02 -1.44602e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56875e+04 -8.89149e+04 8.57990e+05 2.98072e+02 2.26321e+02 Constr. rmsd 3.10964e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24816999 vol min/aver 0.342! load imb.: force 8.7% pme mesh/force 1.077 Step Time 24817000 49634.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43570e+03 2.41446e+04 1.78076e+04 1.85279e+02 3.35886e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60884e+04 -1.35704e+03 -2.60088e+05 6.12830e+02 -1.44812e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57919e+04 -8.90204e+04 8.58125e+05 2.98630e+02 -2.65899e+02 Constr. rmsd 3.10154e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24817999 vol min/aver 0.334! load imb.: force 11.4% pme mesh/force 1.071 Step Time 24818000 49636.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33055e+03 2.41557e+04 1.79067e+04 1.97502e+02 3.44964e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58305e+04 -2.44609e+03 -2.58245e+05 6.04308e+02 -1.44216e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54159e+04 -8.88005e+04 8.58190e+05 2.96618e+02 1.86291e+02 Constr. rmsd 3.00909e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24818999 vol min/aver 0.331! load imb.: force 8.8% pme mesh/force 1.074 Step Time 24819000 49638.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52696e+03 2.43391e+04 1.77755e+04 1.85728e+02 3.47599e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59973e+04 -2.64628e+03 -2.57624e+05 6.17947e+02 -1.43352e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56220e+04 -8.77297e+04 8.58211e+05 2.97721e+02 -1.19873e+01 Constr. rmsd 3.03608e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24819999 vol min/aver 0.329! load imb.: force 11.1% pme mesh/force 1.079 Step Time 24820000 49640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47460e+03 2.46225e+04 1.78003e+04 2.05450e+02 3.45178e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59576e+04 -2.38196e+03 -2.57859e+05 6.19481e+02 -1.43109e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61946e+04 -8.69142e+04 8.58290e+05 3.00786e+02 -1.96994e+01 Constr. rmsd 3.04578e-06 DD step 24820999 vol min/aver 0.325 load imb.: force 10.2% pme mesh/force 1.061 Step Time 24821000 49642.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24758e+03 2.48684e+04 1.79999e+04 1.84605e+02 3.50787e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59823e+04 -3.18332e+03 -2.57492e+05 5.92366e+02 -1.43292e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55454e+04 -8.77469e+04 8.58262e+05 2.97311e+02 3.83587e+01 Constr. rmsd 2.89564e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24821999 vol min/aver 0.335! load imb.: force 24.1% pme mesh/force 1.041 Step Time 24822000 49644.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45006e+03 2.40564e+04 1.79629e+04 2.24831e+02 3.48959e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61300e+04 -1.93432e+03 -2.59290e+05 6.05564e+02 -1.44305e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59708e+04 -8.83339e+04 8.58354e+05 2.99588e+02 1.49297e+02 Constr. rmsd 3.17239e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24822999 vol min/aver 0.354! load imb.: force 18.7% pme mesh/force 1.056 Step Time 24823000 49646.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49423e+03 2.42332e+04 1.78390e+04 2.06910e+02 3.43252e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59779e+04 -2.48135e+03 -2.58716e+05 6.43966e+02 -1.44370e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51028e+04 -8.92668e+04 8.58503e+05 2.94942e+02 -1.75008e+02 Constr. rmsd 2.96268e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24823999 vol min/aver 0.338! load imb.: force 20.1% pme mesh/force 1.042 Step Time 24824000 49648.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39256e+03 2.40496e+04 1.80038e+04 1.91271e+02 3.48062e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59972e+04 -2.46113e+03 -2.58703e+05 6.59476e+02 -1.44390e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53845e+04 -8.90054e+04 8.58627e+05 2.96450e+02 2.39399e+02 Constr. rmsd 3.03028e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24824999 vol min/aver 0.339! load imb.: force 22.2% pme mesh/force 1.062 Step Time 24825000 49650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60778e+03 2.41145e+04 1.78363e+04 1.85925e+02 3.47211e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61413e+04 -1.51848e+03 -2.60019e+05 6.86443e+02 -1.44493e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54101e+04 -8.90827e+04 8.58552e+05 2.96587e+02 2.09093e+02 Constr. rmsd 2.85498e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24825999 vol min/aver 0.372! load imb.: force 20.8% pme mesh/force 1.025 Step Time 24826000 49652.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48934e+03 2.43004e+04 1.79760e+04 1.67058e+02 3.51379e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57517e+04 -2.15538e+03 -2.59184e+05 6.08255e+02 -1.44533e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51701e+04 -8.93625e+04 8.58712e+05 2.95302e+02 1.57320e+01 Constr. rmsd 3.07465e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24826999 vol min/aver 0.367! load imb.: force 17.5% pme mesh/force 1.076 Step Time 24827000 49654.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37718e+03 2.45471e+04 1.77758e+04 2.09667e+02 3.41388e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56550e+04 -2.89153e+03 -2.58763e+05 5.90989e+02 -1.45085e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48657e+04 -9.02188e+04 8.58725e+05 2.93673e+02 -2.69733e+02 Constr. rmsd 2.93946e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24827999 vol min/aver 0.332! load imb.: force 11.5% pme mesh/force 1.054 Step Time 24828000 49656.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30197e+03 2.45250e+04 1.79840e+04 1.63754e+02 3.52205e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58086e+04 -2.09846e+03 -2.59259e+05 6.00416e+02 -1.44452e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51582e+04 -8.92933e+04 8.58726e+05 2.95238e+02 7.34917e+02 Constr. rmsd 2.84833e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24828999 vol min/aver 0.336! load imb.: force 11.7% pme mesh/force 1.090 Step Time 24829000 49658.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61412e+03 2.42385e+04 1.79493e+04 1.98839e+02 3.46601e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56340e+04 -2.30903e+03 -2.59230e+05 6.36384e+02 -1.44802e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50585e+04 -8.97438e+04 8.58770e+05 2.94705e+02 -2.98935e+02 Constr. rmsd 2.85226e-06 DD step 24829999 vol min/aver 0.319 load imb.: force 9.4% pme mesh/force 1.068 Step Time 24830000 49660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52252e+03 2.41772e+04 1.77891e+04 1.94745e+02 3.47674e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59174e+04 -2.26272e+03 -2.58752e+05 6.26246e+02 -1.44311e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48499e+04 -8.94609e+04 8.58780e+05 2.93588e+02 1.53718e+01 Constr. rmsd 3.05063e-06 DD step 24830999 vol min/aver 0.328 load imb.: force 12.8% pme mesh/force 1.092 Step Time 24831000 49662.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29706e+03 2.42642e+04 1.77684e+04 1.97699e+02 3.49332e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57906e+04 -2.86416e+03 -2.58460e+05 5.80081e+02 -1.44932e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52476e+04 -8.96847e+04 8.58921e+05 2.95717e+02 2.50426e+02 Constr. rmsd 3.12475e-06 DD step 24831999 vol min/aver 0.338 load imb.: force 11.1% pme mesh/force 1.038 Step Time 24832000 49664.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64142e+03 2.41262e+04 1.78663e+04 2.21735e+02 3.40266e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57620e+04 -1.79116e+03 -2.59456e+05 6.28458e+02 -1.44599e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56142e+04 -8.89844e+04 8.59012e+05 2.97679e+02 -2.31596e+02 Constr. rmsd 2.86047e-06 DD step 24832999 vol min/aver 0.345 load imb.: force 8.8% pme mesh/force 1.114 Step Time 24833000 49666.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38230e+03 2.42536e+04 1.79024e+04 1.81619e+02 3.47269e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56979e+04 -3.11005e+03 -2.57863e+05 6.52344e+02 -1.44430e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53670e+04 -8.90631e+04 8.58811e+05 2.96356e+02 -3.75128e+02 Constr. rmsd 2.94947e-06 DD step 24833999 vol min/aver 0.322 load imb.: force 11.9% pme mesh/force 1.061 Step Time 24834000 49668.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.75452e+03 2.44468e+04 1.77704e+04 2.15284e+02 3.34802e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57744e+04 -2.62097e+03 -2.58017e+05 6.46259e+02 -1.43683e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57675e+04 -8.79150e+04 8.58804e+05 2.98500e+02 -5.80512e+02 Constr. rmsd 3.07246e-06 DD step 24834999 vol min/aver 0.318 load imb.: force 9.6% pme mesh/force 1.064 Step Time 24835000 49670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61354e+03 2.42106e+04 1.78863e+04 1.78158e+02 3.50462e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60080e+04 -2.14447e+03 -2.58549e+05 6.25345e+02 -1.43667e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53922e+04 -8.82749e+04 8.58949e+05 2.96491e+02 2.10882e+02 Constr. rmsd 3.09107e-06 DD step 24835999 vol min/aver 0.320 load imb.: force 10.5% pme mesh/force 1.103 Step Time 24836000 49672.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54359e+03 2.47737e+04 1.80101e+04 1.87591e+02 3.51188e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57753e+04 -2.42478e+03 -2.57993e+05 6.16168e+02 -1.42999e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55780e+04 -8.74213e+04 8.58864e+05 2.97485e+02 1.59524e+02 Constr. rmsd 3.13390e-06 DD step 24836999 vol min/aver 0.322 load imb.: force 9.1% pme mesh/force 1.089 Step Time 24837000 49674.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51843e+03 2.49159e+04 1.79488e+04 1.72820e+02 3.44904e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60236e+04 -2.53631e+03 -2.58349e+05 6.42480e+02 -1.43214e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50402e+04 -8.81743e+04 8.58924e+05 2.94607e+02 -3.06185e+02 Constr. rmsd 2.95170e-06 DD step 24837999 vol min/aver 0.325 load imb.: force 7.9% pme mesh/force 1.099 Step Time 24838000 49676.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49399e+03 2.44410e+04 1.79355e+04 1.89719e+02 3.49843e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59736e+04 -2.38018e+03 -2.58660e+05 6.35013e+02 -1.43872e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53548e+04 -8.85176e+04 8.59059e+05 2.96291e+02 1.05761e+02 Constr. rmsd 3.02017e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24838999 vol min/aver 0.324! load imb.: force 7.4% pme mesh/force 1.076 Step Time 24839000 49678.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32843e+03 2.43108e+04 1.77908e+04 1.81507e+02 3.45912e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59760e+04 -2.63723e+03 -2.58671e+05 6.48029e+02 -1.44614e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58250e+04 -8.87887e+04 8.59007e+05 2.98808e+02 -1.62625e+02 Constr. rmsd 2.81825e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24839999 vol min/aver 0.332! load imb.: force 9.3% pme mesh/force 1.054 Step Time 24840000 49680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55447e+03 2.42656e+04 1.77585e+04 2.02461e+02 3.47701e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57373e+04 -2.64686e+03 -2.58058e+05 6.30322e+02 -1.44079e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58972e+04 -8.81818e+04 8.59069e+05 2.99194e+02 -3.23260e+01 Constr. rmsd 3.02183e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24840999 vol min/aver 0.334! load imb.: force 7.3% pme mesh/force 1.079 Step Time 24841000 49682.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62368e+03 2.42786e+04 1.77531e+04 2.13771e+02 3.36893e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58154e+04 -1.68011e+03 -2.58867e+05 6.35547e+02 -1.43858e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53108e+04 -8.85474e+04 8.59136e+05 2.96055e+02 -1.92419e+02 Constr. rmsd 2.95421e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24841999 vol min/aver 0.310! load imb.: force 9.9% pme mesh/force 1.079 Step Time 24842000 49684.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61050e+03 2.44969e+04 1.78797e+04 1.74921e+02 3.41853e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59335e+04 -2.76289e+03 -2.58358e+05 6.36547e+02 -1.43970e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48290e+04 -8.91414e+04 8.59221e+05 2.93476e+02 -1.20147e+02 Constr. rmsd 3.01742e-06 DD step 24842999 vol min/aver 0.324 load imb.: force 11.8% pme mesh/force 1.035 Step Time 24843000 49686.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40796e+03 2.42753e+04 1.78735e+04 1.83988e+02 3.33958e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57672e+04 -2.27311e+03 -2.59151e+05 6.02689e+02 -1.44973e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48578e+04 -9.01156e+04 8.59385e+05 2.93630e+02 -1.38168e+02 Constr. rmsd 3.05185e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24843999 vol min/aver 0.321! load imb.: force 10.1% pme mesh/force 1.076 Step Time 24844000 49688.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44229e+03 2.42069e+04 1.77676e+04 1.59379e+02 3.50272e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60666e+04 -2.51683e+03 -2.58836e+05 6.35671e+02 -1.44572e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48746e+04 -8.96974e+04 8.59482e+05 2.93720e+02 1.52068e+02 Constr. rmsd 2.95297e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24844999 vol min/aver 0.316! load imb.: force 9.4% pme mesh/force 1.106 Step Time 24845000 49690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62863e+03 2.42051e+04 1.79674e+04 2.01218e+02 3.43009e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60512e+04 -1.96735e+03 -2.60577e+05 5.83158e+02 -1.45478e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49911e+04 -9.04869e+04 8.59481e+05 2.94344e+02 7.93514e+01 Constr. rmsd 3.04427e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24845999 vol min/aver 0.312! load imb.: force 9.3% pme mesh/force 1.049 Step Time 24846000 49692.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48695e+03 2.43927e+04 1.78635e+04 1.99576e+02 3.40143e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60654e+04 -2.21054e+03 -2.59432e+05 6.14681e+02 -1.44618e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53167e+04 -8.93015e+04 8.59547e+05 2.96087e+02 -1.02766e+02 Constr. rmsd 3.03828e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24846999 vol min/aver 0.318! load imb.: force 9.8% pme mesh/force 1.056 Step Time 24847000 49694.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38644e+03 2.43321e+04 1.78707e+04 1.88466e+02 3.53561e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61269e+04 -3.29253e+03 -2.58060e+05 6.06047e+02 -1.44306e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57186e+04 -8.85878e+04 8.59568e+05 2.98238e+02 -6.04448e+01 Constr. rmsd 3.14683e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24847999 vol min/aver 0.305! load imb.: force 11.8% pme mesh/force 1.057 Step Time 24848000 49696.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63893e+03 2.48209e+04 1.78811e+04 1.44116e+02 3.44234e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60177e+04 -2.26629e+03 -2.58815e+05 6.79438e+02 -1.43457e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59724e+04 -8.74842e+04 8.59580e+05 2.99596e+02 1.15538e+02 Constr. rmsd 3.16335e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24848999 vol min/aver 0.313! load imb.: force 12.2% pme mesh/force 1.073 Step Time 24849000 49698.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41167e+03 2.44293e+04 1.78138e+04 1.75208e+02 3.42166e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59605e+04 -3.21699e+03 -2.58038e+05 6.76219e+02 -1.44366e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63269e+04 -8.80393e+04 8.59657e+05 3.01494e+02 -1.69153e+02 Constr. rmsd 3.01699e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24849999 vol min/aver 0.317! load imb.: force 9.4% pme mesh/force 1.093 Step Time 24850000 49700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33387e+03 2.40355e+04 1.79576e+04 2.03672e+02 3.45000e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60319e+04 -2.98474e+03 -2.58534e+05 6.32958e+02 -1.44874e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55445e+04 -8.93291e+04 8.59641e+05 2.97306e+02 -3.21721e+02 Constr. rmsd 2.89929e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24850999 vol min/aver 0.324! load imb.: force 11.2% pme mesh/force 1.092 Step Time 24851000 49702.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52754e+03 2.42336e+04 1.78351e+04 1.99524e+02 3.43916e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60969e+04 -2.47724e+03 -2.59550e+05 6.03164e+02 -1.45092e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48308e+04 -9.02613e+04 8.59862e+05 2.93486e+02 4.23834e+02 Constr. rmsd 2.89629e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24851999 vol min/aver 0.316! load imb.: force 11.5% pme mesh/force 1.036 Step Time 24852000 49704.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49712e+03 2.42314e+04 1.78734e+04 1.69373e+02 3.45966e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60249e+04 -2.80615e+03 -2.59587e+05 5.50391e+02 -1.45587e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53938e+04 -9.01928e+04 8.59884e+05 2.96500e+02 -7.79362e+01 Constr. rmsd 3.04391e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24852999 vol min/aver 0.323! load imb.: force 7.9% pme mesh/force 1.067 Step Time 24853000 49706.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57487e+03 2.46232e+04 1.77879e+04 1.94824e+02 3.35917e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59235e+04 -2.70421e+03 -2.58551e+05 6.23399e+02 -1.44169e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46901e+04 -8.94787e+04 8.59711e+05 2.92733e+02 -2.98586e+02 Constr. rmsd 2.95032e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24853999 vol min/aver 0.324! load imb.: force 11.7% pme mesh/force 1.047 Step Time 24854000 49708.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39194e+03 2.38842e+04 1.79126e+04 1.50428e+02 3.55474e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60595e+04 -2.70987e+03 -2.59786e+05 6.55743e+02 -1.45887e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51004e+04 -9.07864e+04 8.59884e+05 2.94929e+02 -9.38201e+01 Constr. rmsd 2.99794e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24854999 vol min/aver 0.329! load imb.: force 10.3% pme mesh/force 1.072 Step Time 24855000 49710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38829e+03 2.42414e+04 1.79320e+04 1.42513e+02 3.49468e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60333e+04 -2.36336e+03 -2.59660e+05 6.45759e+02 -1.45146e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53852e+04 -8.97608e+04 8.59726e+05 2.96453e+02 2.03187e+02 Constr. rmsd 2.87963e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24855999 vol min/aver 0.337! load imb.: force 16.8% pme mesh/force 1.075 Step Time 24856000 49712.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43790e+03 2.44295e+04 1.79115e+04 1.98938e+02 3.63308e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59255e+04 -3.00774e+03 -2.58457e+05 6.56868e+02 -1.44271e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58357e+04 -8.84357e+04 8.59840e+05 2.98865e+02 1.05373e+02 Constr. rmsd 3.15418e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24856999 vol min/aver 0.305! load imb.: force 11.5% pme mesh/force 1.064 Step Time 24857000 49714.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56349e+03 2.40287e+04 1.78088e+04 1.79586e+02 3.52938e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60642e+04 -2.03412e+03 -2.59425e+05 6.22987e+02 -1.44662e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59042e+04 -8.87576e+04 8.59796e+05 2.99231e+02 4.71853e+01 Constr. rmsd 3.01872e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24857999 vol min/aver 0.315! load imb.: force 12.5% pme mesh/force 1.068 Step Time 24858000 49716.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64993e+03 2.42387e+04 1.80014e+04 1.84784e+02 3.43159e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59841e+04 -2.28185e+03 -2.59080e+05 6.44436e+02 -1.44227e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62316e+04 -8.79954e+04 8.59728e+05 3.00984e+02 -2.09562e+02 Constr. rmsd 2.96329e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24858999 vol min/aver 0.321! load imb.: force 10.3% pme mesh/force 1.072 Step Time 24859000 49718.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68810e+03 2.45939e+04 1.79629e+04 1.81581e+02 3.44768e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59858e+04 -2.80330e+03 -2.58130e+05 6.49238e+02 -1.43424e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57346e+04 -8.76897e+04 8.59794e+05 2.98323e+02 -9.52873e+01 Constr. rmsd 3.15645e-06 DD step 24859999 vol min/aver 0.308 load imb.: force 8.6% pme mesh/force 1.105 Step Time 24860000 49720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37423e+03 2.46314e+04 1.79210e+04 1.59021e+02 3.49387e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61274e+04 -2.77134e+03 -2.58205e+05 6.27317e+02 -1.43642e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50286e+04 -8.86139e+04 8.59756e+05 2.94545e+02 8.21135e+01 Constr. rmsd 2.89890e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24860999 vol min/aver 0.311! load imb.: force 11.9% pme mesh/force 1.080 Step Time 24861000 49722.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56829e+03 2.40761e+04 1.79110e+04 1.54879e+02 3.52522e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61225e+04 -2.97387e+03 -2.57911e+05 6.16269e+02 -1.43911e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57421e+04 -8.81688e+04 8.59815e+05 2.98364e+02 -3.39754e+02 Constr. rmsd 2.96404e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24861999 vol min/aver 0.313! load imb.: force 9.5% pme mesh/force 1.068 Step Time 24862000 49724.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35390e+03 2.41328e+04 1.77860e+04 1.89906e+02 3.41900e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62425e+04 -2.54821e+03 -2.59104e+05 5.93857e+02 -1.44935e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60160e+04 -8.89186e+04 8.59840e+05 2.99830e+02 1.16324e+02 Constr. rmsd 3.11401e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24862999 vol min/aver 0.304! load imb.: force 11.7% pme mesh/force 1.106 Step Time 24863000 49726.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49459e+03 2.40710e+04 1.78295e+04 1.79329e+02 3.48200e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61518e+04 -2.54599e+03 -2.59235e+05 6.12498e+02 -1.44960e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52408e+04 -8.97193e+04 8.59994e+05 2.95681e+02 4.32883e+02 Constr. rmsd 3.03073e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24863999 vol min/aver 0.310! load imb.: force 10.9% pme mesh/force 1.080 Step Time 24864000 49728.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41851e+03 2.40302e+04 1.79520e+04 1.88168e+02 3.43431e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62320e+04 -2.23862e+03 -2.59123e+05 5.99840e+02 -1.44506e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48498e+04 -8.96564e+04 8.59958e+05 2.93588e+02 -3.56634e+02 Constr. rmsd 2.99070e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24864999 vol min/aver 0.318! load imb.: force 11.8% pme mesh/force 1.079 Step Time 24865000 49730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65550e+03 2.40108e+04 1.77650e+04 1.78404e+02 3.41285e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61998e+04 -2.52873e+03 -2.59003e+05 6.06217e+02 -1.44703e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49765e+04 -8.97270e+04 8.59955e+05 2.94266e+02 -1.09724e+02 Constr. rmsd 3.15105e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24865999 vol min/aver 0.307! load imb.: force 10.0% pme mesh/force 1.120 Step Time 24866000 49732.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42540e+03 2.40982e+04 1.77881e+04 1.91513e+02 3.39533e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60845e+04 -2.53408e+03 -2.59860e+05 6.20924e+02 -1.45790e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47607e+04 -9.10289e+04 8.60028e+05 2.93111e+02 -2.65411e+02 Constr. rmsd 2.89773e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24866999 vol min/aver 0.306! load imb.: force 10.2% pme mesh/force 1.122 Step Time 24867000 49734.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48505e+03 2.38829e+04 1.78738e+04 1.80333e+02 3.54155e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60111e+04 -2.42900e+03 -2.59568e+05 6.25917e+02 -1.45397e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45526e+04 -9.08442e+04 8.60085e+05 2.91997e+02 -1.50086e+02 Constr. rmsd 2.99906e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24867999 vol min/aver 0.305! load imb.: force 10.6% pme mesh/force 1.101 Step Time 24868000 49736.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39034e+03 2.39729e+04 1.76560e+04 1.92161e+02 3.50272e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63893e+04 -2.37080e+03 -2.59823e+05 5.82967e+02 -1.45507e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54240e+04 -9.00835e+04 8.60155e+05 2.96661e+02 -1.85758e+02 Constr. rmsd 2.97735e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24868999 vol min/aver 0.295! load imb.: force 11.4% pme mesh/force 1.070 Step Time 24869000 49738.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44894e+03 2.45007e+04 1.78122e+04 1.92460e+02 3.49258e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61686e+04 -2.09925e+03 -2.59829e+05 5.91687e+02 -1.44721e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54877e+04 -8.92333e+04 8.60204e+05 2.97002e+02 -8.86345e+01 Constr. rmsd 3.00835e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24869999 vol min/aver 0.303! load imb.: force 10.9% pme mesh/force 1.104 Step Time 24870000 49740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44142e+03 2.39891e+04 1.78089e+04 2.05783e+02 3.41516e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61082e+04 -2.13608e+03 -2.59923e+05 6.06703e+02 -1.45484e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56770e+04 -8.98068e+04 8.60291e+05 2.98015e+02 1.32969e+02 Constr. rmsd 2.90457e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24870999 vol min/aver 0.312! load imb.: force 10.2% pme mesh/force 1.111 Step Time 24871000 49742.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38538e+03 2.37449e+04 1.78415e+04 1.76841e+02 3.39047e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59770e+04 -2.38032e+03 -2.59709e+05 6.41847e+02 -1.45931e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52963e+04 -9.06352e+04 8.60173e+05 2.95977e+02 -3.93335e+02 Constr. rmsd 2.98306e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24871999 vol min/aver 0.329! load imb.: force 10.2% pme mesh/force 1.066 Step Time 24872000 49744.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59402e+03 2.41851e+04 1.79377e+04 1.69076e+02 3.47540e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57691e+04 -1.93742e+03 -2.59925e+05 6.05174e+02 -1.45127e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47356e+04 -9.03918e+04 8.60197e+05 2.92976e+02 -2.54576e+02 Constr. rmsd 3.02453e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24872999 vol min/aver 0.315! load imb.: force 10.0% pme mesh/force 1.080 Step Time 24873000 49746.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39913e+03 2.42997e+04 1.76832e+04 1.83239e+02 3.44540e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58836e+04 -2.38339e+03 -2.59241e+05 6.06292e+02 -1.45124e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50043e+04 -9.01197e+04 8.60451e+05 2.94415e+02 -1.57283e+02 Constr. rmsd 3.05921e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24873999 vol min/aver 0.330! load imb.: force 11.8% pme mesh/force 1.068 Step Time 24874000 49748.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40499e+03 2.47037e+04 1.78502e+04 1.80087e+02 3.46126e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57902e+04 -2.94471e+03 -2.58052e+05 6.41091e+02 -1.43965e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52393e+04 -8.87259e+04 8.60314e+05 2.95673e+02 -4.75128e+02 Constr. rmsd 3.08517e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24874999 vol min/aver 0.316! load imb.: force 9.2% pme mesh/force 1.087 Step Time 24875000 49750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54819e+03 2.43889e+04 1.78978e+04 1.63238e+02 3.45736e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59078e+04 -2.61897e+03 -2.58345e+05 5.94501e+02 -1.44006e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57038e+04 -8.83021e+04 8.60343e+05 2.98159e+02 -8.09738e+01 Constr. rmsd 2.98991e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24875999 vol min/aver 0.310! load imb.: force 9.6% pme mesh/force 1.058 Step Time 24876000 49752.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53665e+03 2.46213e+04 1.79983e+04 1.65227e+02 3.34014e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57823e+04 -2.76524e+03 -2.57793e+05 6.49066e+02 -1.43466e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62579e+04 -8.72079e+04 8.60407e+05 3.01125e+02 9.15318e+01 Constr. rmsd 3.09590e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24876999 vol min/aver 0.314! load imb.: force 9.1% pme mesh/force 1.110 Step Time 24877000 49754.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68695e+03 2.40220e+04 1.78738e+04 1.73891e+02 3.47132e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56859e+04 -2.50660e+03 -2.58765e+05 6.33082e+02 -1.44725e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55575e+04 -8.91674e+04 8.60345e+05 2.97376e+02 -8.14188e+02 Constr. rmsd 2.93833e-06 DD step 24877999 vol min/aver 0.315 load imb.: force 9.5% pme mesh/force 1.083 Step Time 24878000 49756.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46282e+03 2.42062e+04 1.77972e+04 1.89462e+02 3.37644e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58879e+04 -2.60894e+03 -2.58659e+05 6.11427e+02 -1.44736e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49458e+04 -8.97904e+04 8.60406e+05 2.94102e+02 -4.55666e+02 Constr. rmsd 3.04405e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24878999 vol min/aver 0.329! load imb.: force 11.0% pme mesh/force 1.095 Step Time 24879000 49758.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43451e+03 2.43313e+04 1.79674e+04 1.74758e+02 3.51612e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58241e+04 -2.28299e+03 -2.58279e+05 6.20533e+02 -1.43693e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48705e+04 -8.88224e+04 8.60500e+05 2.93698e+02 4.02330e+02 Constr. rmsd 2.92894e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24879999 vol min/aver 0.304! load imb.: force 9.6% pme mesh/force 1.110 Step Time 24880000 49760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49243e+03 2.40398e+04 1.79956e+04 1.77399e+02 3.46173e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60488e+04 -2.30886e+03 -2.58818e+05 6.43132e+02 -1.44268e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60192e+04 -8.82488e+04 8.60680e+05 2.99847e+02 1.91759e+02 Constr. rmsd 3.05722e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24880999 vol min/aver 0.299! load imb.: force 10.2% pme mesh/force 1.068 Step Time 24881000 49762.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60353e+03 2.44753e+04 1.79227e+04 1.47550e+02 3.43818e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59981e+04 -1.97150e+03 -2.58611e+05 5.92954e+02 -1.43404e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57639e+04 -8.76400e+04 8.60715e+05 2.98480e+02 1.16003e+02 Constr. rmsd 3.03452e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24881999 vol min/aver 0.303! load imb.: force 9.1% pme mesh/force 1.091 Step Time 24882000 49764.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38789e+03 2.42409e+04 1.78037e+04 2.04815e+02 3.42976e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58590e+04 -2.32705e+03 -2.58349e+05 6.09690e+02 -1.44140e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56722e+04 -8.84683e+04 8.60786e+05 2.97990e+02 6.88767e+01 Constr. rmsd 2.88156e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24882999 vol min/aver 0.331! load imb.: force 9.2% pme mesh/force 1.084 Step Time 24883000 49766.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44586e+03 2.39567e+04 1.77800e+04 1.55705e+02 3.36794e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61239e+04 -2.83461e+03 -2.59386e+05 6.08498e+02 -1.45782e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57328e+04 -9.00487e+04 8.60754e+05 2.98314e+02 -1.76838e+02 Constr. rmsd 3.17169e-06 DD step 24883999 vol min/aver 0.313 load imb.: force 8.9% pme mesh/force 1.069 Step Time 24884000 49768.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67388e+03 2.41698e+04 1.79136e+04 2.02742e+02 3.46271e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58787e+04 -1.85640e+03 -2.59474e+05 6.08065e+02 -1.44421e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51686e+04 -8.92528e+04 8.60964e+05 2.95294e+02 -1.37000e+02 Constr. rmsd 2.81258e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24884999 vol min/aver 0.321! load imb.: force 13.7% pme mesh/force 1.043 Step Time 24885000 49770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55150e+03 2.45081e+04 1.77508e+04 1.57136e+02 3.43890e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60622e+04 -1.72365e+03 -2.59701e+05 6.26519e+02 -1.44329e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58110e+04 -8.85183e+04 8.61038e+05 2.98733e+02 2.74286e+02 Constr. rmsd 2.96703e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24885999 vol min/aver 0.313! load imb.: force 9.0% pme mesh/force 1.130 Step Time 24886000 49772.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54030e+03 2.45449e+04 1.79315e+04 2.26536e+02 3.41362e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58672e+04 -2.59880e+03 -2.58359e+05 6.14724e+02 -1.43819e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54822e+04 -8.83367e+04 8.61018e+05 2.96972e+02 3.74019e+01 Constr. rmsd 2.92067e-06 DD step 24886999 vol min/aver 0.309 load imb.: force 9.9% pme mesh/force 1.107 Step Time 24887000 49774.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45829e+03 2.40679e+04 1.80387e+04 1.65564e+02 3.52928e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60780e+04 -2.14145e+03 -2.59883e+05 6.18162e+02 -1.45069e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57868e+04 -8.92818e+04 8.60947e+05 2.98603e+02 4.37365e+02 Constr. rmsd 2.93347e-06 DD step 24887999 vol min/aver 0.302 load imb.: force 9.5% pme mesh/force 1.126 Step Time 24888000 49776.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44486e+03 2.42325e+04 1.79632e+04 1.81683e+02 3.47641e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58270e+04 -2.29231e+03 -2.59353e+05 6.20080e+02 -1.44899e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55574e+04 -8.93417e+04 8.60851e+05 2.97375e+02 -3.41232e+02 Constr. rmsd 2.93198e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24888999 vol min/aver 0.310! load imb.: force 13.0% pme mesh/force 1.097 Step Time 24889000 49778.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55283e+03 2.43084e+04 1.79238e+04 1.61930e+02 3.51156e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63332e+04 -2.55956e+03 -2.58459e+05 5.80279e+02 -1.43647e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52045e+04 -8.84422e+04 8.60910e+05 2.95486e+02 -1.38827e+02 Constr. rmsd 2.95301e-06 DD step 24889999 vol min/aver 0.309 load imb.: force 12.8% pme mesh/force 1.077 Step Time 24890000 49780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55494e+03 2.38767e+04 1.77133e+04 1.61070e+02 3.49618e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62255e+04 -2.39879e+03 -2.59102e+05 6.25178e+02 -1.44848e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51826e+04 -8.96658e+04 8.60996e+05 2.95369e+02 -2.70118e+02 Constr. rmsd 2.94237e-06 DD step 24890999 vol min/aver 0.303 load imb.: force 11.6% pme mesh/force 1.097 Step Time 24891000 49782.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54200e+03 2.44092e+04 1.75832e+04 1.53767e+02 3.42050e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63343e+04 -1.66672e+03 -2.59807e+05 6.50959e+02 -1.44380e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46028e+04 -8.97771e+04 8.60962e+05 2.92266e+02 2.33151e+02 Constr. rmsd 2.91068e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24891999 vol min/aver 0.297! load imb.: force 10.2% pme mesh/force 1.107 Step Time 24892000 49784.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42110e+03 2.46245e+04 1.78747e+04 1.30303e+02 3.37872e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58430e+04 -3.22232e+03 -2.58314e+05 6.25331e+02 -1.44639e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48842e+04 -8.97545e+04 8.61088e+05 2.93772e+02 -4.10264e+02 Constr. rmsd 3.01505e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24892999 vol min/aver 0.317! load imb.: force 9.0% pme mesh/force 1.148 Step Time 24893000 49786.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45401e+03 2.42630e+04 1.77130e+04 1.60382e+02 3.49948e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59657e+04 -2.42544e+03 -2.58299e+05 6.59683e+02 -1.44010e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53576e+04 -8.86520e+04 8.61169e+05 2.96306e+02 1.45632e+02 Constr. rmsd 3.06889e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24893999 vol min/aver 0.307! load imb.: force 11.5% pme mesh/force 1.087 Step Time 24894000 49788.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51919e+03 2.42579e+04 1.76928e+04 1.65315e+02 3.54277e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60970e+04 -2.05846e+03 -2.59300e+05 6.10524e+02 -1.44473e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57270e+04 -8.87456e+04 8.61147e+05 2.98283e+02 1.06627e+02 Constr. rmsd 3.04254e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24894999 vol min/aver 0.306! load imb.: force 7.3% pme mesh/force 1.127 Step Time 24895000 49790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50753e+03 2.43932e+04 1.78601e+04 1.91461e+02 3.36040e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58197e+04 -2.72622e+03 -2.58476e+05 6.34673e+02 -1.44435e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49023e+04 -8.95328e+04 8.61268e+05 2.93869e+02 -4.01854e+02 Constr. rmsd 2.92769e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24895999 vol min/aver 0.329! load imb.: force 10.7% pme mesh/force 1.109 Step Time 24896000 49792.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50317e+03 2.44218e+04 1.77358e+04 1.75404e+02 3.41919e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59951e+04 -2.20438e+03 -2.58879e+05 6.20133e+02 -1.44213e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52407e+04 -8.89724e+04 8.61201e+05 2.95680e+02 -5.79655e+01 Constr. rmsd 2.94883e-06 DD step 24896999 vol min/aver 0.300 load imb.: force 8.7% pme mesh/force 1.108 Step Time 24897000 49794.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64949e+03 2.43480e+04 1.78736e+04 1.95761e+02 3.41750e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58618e+04 -2.10267e+03 -2.59436e+05 6.14650e+02 -1.44578e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58618e+04 -8.87158e+04 8.61367e+05 2.99004e+02 1.73955e+02 Constr. rmsd 2.98158e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24897999 vol min/aver 0.268! load imb.: force 10.7% pme mesh/force 1.114 Step Time 24898000 49796.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57749e+03 2.40196e+04 1.75980e+04 2.06723e+02 3.44021e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61964e+04 -1.16676e+03 -2.60864e+05 6.17753e+02 -1.45375e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52674e+04 -9.01075e+04 8.61434e+05 2.95823e+02 3.61703e+02 Constr. rmsd 2.97222e-06 DD step 24898999 vol min/aver 0.278 load imb.: force 8.1% pme mesh/force 1.137 Step Time 24899000 49798.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42297e+03 2.44326e+04 1.79006e+04 1.88513e+02 3.44891e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61043e+04 -2.81770e+03 -2.58898e+05 5.96169e+02 -1.44622e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54318e+04 -8.91897e+04 8.61459e+05 2.96703e+02 8.05097e+01 Constr. rmsd 3.02795e-06 DD step 24899999 vol min/aver 0.262 load imb.: force 8.8% pme mesh/force 1.101 Step Time 24900000 49800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45388e+03 2.41123e+04 1.78052e+04 1.91627e+02 3.51219e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62971e+04 -2.28286e+03 -2.59150e+05 6.24523e+02 -1.44436e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60027e+04 -8.84337e+04 8.61497e+05 2.99759e+02 4.06866e+01 Constr. rmsd 2.96285e-06 DD step 24900999 vol min/aver 0.284 load imb.: force 10.0% pme mesh/force 1.090 Step Time 24901000 49802.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53231e+03 2.41499e+04 1.79499e+04 1.75866e+02 3.47096e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59525e+04 -2.63063e+03 -2.58636e+05 6.58100e+02 -1.44377e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52241e+04 -8.91527e+04 8.61450e+05 2.95591e+02 -1.12285e+02 Constr. rmsd 2.92773e-06 DD step 24901999 vol min/aver 0.304 load imb.: force 7.5% pme mesh/force 1.125 Step Time 24902000 49804.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68785e+03 2.43364e+04 1.78711e+04 2.05837e+02 3.48387e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59259e+04 -1.68425e+03 -2.59220e+05 6.21331e+02 -1.43772e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48928e+04 -8.88788e+04 8.61333e+05 2.93818e+02 1.11630e+02 Constr. rmsd 2.91381e-06 DD step 24902999 vol min/aver 0.306 load imb.: force 10.3% pme mesh/force 1.096 Step Time 24903000 49806.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52747e+03 2.43015e+04 1.79304e+04 1.55658e+02 3.47940e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62991e+04 -2.82490e+03 -2.57917e+05 6.51187e+02 -1.43397e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49334e+04 -8.84634e+04 8.61256e+05 2.94035e+02 -2.97401e+02 Constr. rmsd 2.90220e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24903999 vol min/aver 0.305! load imb.: force 8.8% pme mesh/force 1.127 Step Time 24904000 49808.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60177e+03 2.42571e+04 1.77916e+04 1.64007e+02 3.45923e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63069e+04 -2.76890e+03 -2.58029e+05 6.34481e+02 -1.43583e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56712e+04 -8.79116e+04 8.61313e+05 2.97985e+02 -1.10674e+02 Constr. rmsd 2.97131e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24904999 vol min/aver 0.306! load imb.: force 11.9% pme mesh/force 1.104 Step Time 24905000 49810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59011e+03 2.39489e+04 1.78313e+04 1.84621e+02 3.40972e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62779e+04 -1.76270e+03 -2.59596e+05 6.40311e+02 -1.44476e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48290e+04 -8.96469e+04 8.61408e+05 2.93476e+02 -6.79878e+01 Constr. rmsd 2.95882e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24905999 vol min/aver 0.314! load imb.: force 12.3% pme mesh/force 1.102 Step Time 24906000 49812.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23657e+03 2.40351e+04 1.79566e+04 1.75707e+02 3.37229e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61747e+04 -2.25535e+03 -2.59400e+05 6.15002e+02 -1.45090e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48970e+04 -9.01926e+04 8.61448e+05 2.93840e+02 -4.41108e+02 Constr. rmsd 3.06608e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24906999 vol min/aver 0.315! load imb.: force 7.8% pme mesh/force 1.099 Step Time 24907000 49814.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41942e+03 2.44482e+04 1.77434e+04 1.76416e+02 3.42461e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62987e+04 -2.08850e+03 -2.59649e+05 6.52411e+02 -1.44574e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60010e+04 -8.85732e+04 8.61520e+05 2.99750e+02 8.57506e+01 Constr. rmsd 3.12935e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24907999 vol min/aver 0.324! load imb.: force 9.8% pme mesh/force 1.134 Step Time 24908000 49816.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39395e+03 2.42526e+04 1.77518e+04 1.99497e+02 3.52841e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64078e+04 -2.11716e+03 -2.59636e+05 6.33299e+02 -1.44586e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58230e+04 -8.87625e+04 8.61617e+05 2.98797e+02 4.44660e+02 Constr. rmsd 2.96770e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24908999 vol min/aver 0.307! load imb.: force 9.9% pme mesh/force 1.079 Step Time 24909000 49818.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33078e+03 2.42969e+04 1.79212e+04 1.68211e+02 3.50617e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63387e+04 -2.67464e+03 -2.59090e+05 5.94034e+02 -1.44608e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53582e+04 -8.92502e+04 8.61587e+05 2.96309e+02 -3.30175e+02 Constr. rmsd 3.02864e-06 DD step 24909999 vol min/aver 0.335 load imb.: force 11.9% pme mesh/force 1.126 Step Time 24910000 49820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61182e+03 2.39664e+04 1.79209e+04 1.56556e+02 3.47164e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61808e+04 -2.16759e+03 -2.59154e+05 6.46391e+02 -1.44367e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51762e+04 -8.91904e+04 8.61762e+05 2.95335e+02 -1.14141e+02 Constr. rmsd 3.08223e-06 DD step 24910999 vol min/aver 0.297 load imb.: force 11.2% pme mesh/force 1.064 Step Time 24911000 49822.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34839e+03 2.41251e+04 1.79803e+04 1.75104e+02 3.45169e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61667e+04 -2.07871e+03 -2.59355e+05 6.59654e+02 -1.44527e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52952e+04 -8.92315e+04 8.62022e+05 2.95971e+02 4.08504e+02 Constr. rmsd 3.04538e-06 DD step 24911999 vol min/aver 0.295 load imb.: force 8.9% pme mesh/force 1.117 Step Time 24912000 49824.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54781e+03 2.46109e+04 1.78016e+04 1.60136e+02 3.50098e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63558e+04 -1.47421e+03 -2.60327e+05 6.23487e+02 -1.44201e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56485e+04 -8.85521e+04 8.61889e+05 2.97863e+02 -1.73156e+02 Constr. rmsd 2.86064e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24912999 vol min/aver 0.277! load imb.: force 8.5% pme mesh/force 1.104 Step Time 24913000 49826.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56945e+03 2.43812e+04 1.80462e+04 1.83006e+02 3.57369e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63306e+04 -2.72726e+03 -2.59004e+05 6.50018e+02 -1.43997e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46861e+04 -8.93111e+04 8.61913e+05 2.92711e+02 -6.09470e+01 Constr. rmsd 2.93656e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24913999 vol min/aver 0.297! load imb.: force 12.5% pme mesh/force 1.126 Step Time 24914000 49828.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44194e+03 2.43261e+04 1.78592e+04 1.68982e+02 3.39148e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61437e+04 -1.95399e+03 -2.59732e+05 5.96718e+02 -1.44758e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59224e+04 -8.88356e+04 8.61875e+05 2.99329e+02 -3.55107e+02 Constr. rmsd 2.92576e-06 DD step 24914999 vol min/aver 0.279 load imb.: force 11.2% pme mesh/force 1.138 Step Time 24915000 49830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42176e+03 2.43239e+04 1.79009e+04 2.04529e+02 3.42908e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62546e+04 -2.08507e+03 -2.59351e+05 6.56738e+02 -1.44244e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54858e+04 -8.87583e+04 8.61998e+05 2.96992e+02 1.29645e+02 Constr. rmsd 3.00815e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24915999 vol min/aver 0.282! load imb.: force 10.1% pme mesh/force 1.068 Step Time 24916000 49832.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36197e+03 2.42543e+04 1.78365e+04 1.79905e+02 3.33853e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60592e+04 -2.11253e+03 -2.59454e+05 6.58515e+02 -1.44878e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45576e+04 -9.03202e+04 8.61945e+05 2.92023e+02 -1.45991e+02 Constr. rmsd 3.03547e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24916999 vol min/aver 0.299! load imb.: force 9.9% pme mesh/force 1.080 Step Time 24917000 49834.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38592e+03 2.45123e+04 1.78404e+04 2.13628e+02 3.51746e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63073e+04 -2.70940e+03 -2.58769e+05 6.59945e+02 -1.44041e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49712e+04 -8.90702e+04 8.62074e+05 2.94237e+02 6.12013e+00 Constr. rmsd 2.96723e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24917999 vol min/aver 0.295! load imb.: force 9.1% pme mesh/force 1.073 Step Time 24918000 49836.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38490e+03 2.41959e+04 1.79167e+04 1.87420e+02 3.46248e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61760e+04 -2.43347e+03 -2.58919e+05 6.39437e+02 -1.44390e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56479e+04 -8.87419e+04 8.61970e+05 2.97860e+02 -3.64476e+02 Constr. rmsd 3.08178e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24918999 vol min/aver 0.318! load imb.: force 14.6% pme mesh/force 1.063 Step Time 24919000 49838.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58152e+03 2.39442e+04 1.78071e+04 1.56002e+02 3.46102e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61907e+04 -2.89693e+03 -2.58457e+05 6.37845e+02 -1.44575e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50243e+04 -8.95509e+04 8.62047e+05 2.94522e+02 -3.19027e+02 Constr. rmsd 2.87802e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24919999 vol min/aver 0.318! load imb.: force 12.1% pme mesh/force 1.121 Step Time 24920000 49840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38598e+03 2.42434e+04 1.78942e+04 2.05132e+02 3.47968e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61375e+04 -2.61683e+03 -2.58667e+05 5.88344e+02 -1.44350e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47599e+04 -8.95897e+04 8.62257e+05 2.93106e+02 9.03472e+01 Constr. rmsd 3.03953e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24920999 vol min/aver 0.289! load imb.: force 10.8% pme mesh/force 1.145 Step Time 24921000 49842.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62423e+03 2.42900e+04 1.79129e+04 2.04929e+02 3.41647e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62187e+04 -2.14963e+03 -2.59654e+05 6.09420e+02 -1.44527e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58566e+04 -8.86703e+04 8.62295e+05 2.98977e+02 6.28800e+01 Constr. rmsd 3.14424e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24921999 vol min/aver 0.301! load imb.: force 9.0% pme mesh/force 1.104 Step Time 24922000 49844.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43653e+03 2.46092e+04 1.77542e+04 1.50974e+02 3.41497e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61329e+04 -2.63531e+03 -2.58560e+05 5.81038e+02 -1.44115e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56153e+04 -8.84999e+04 8.62352e+05 2.97685e+02 4.11441e+01 Constr. rmsd 3.10118e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24922999 vol min/aver 0.281! load imb.: force 9.9% pme mesh/force 1.103 Step Time 24923000 49846.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54675e+03 2.42671e+04 1.77225e+04 1.97510e+02 3.45220e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63575e+04 -2.70130e+03 -2.58304e+05 6.64755e+02 -1.43797e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53219e+04 -8.84749e+04 8.62431e+05 2.96115e+02 -1.21154e+02 Constr. rmsd 2.95212e-06 DD step 24923999 vol min/aver 0.301 load imb.: force 8.6% pme mesh/force 1.113 Step Time 24924000 49848.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44522e+03 2.44110e+04 1.78744e+04 1.92195e+02 3.49919e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61672e+04 -2.22930e+03 -2.58646e+05 6.52784e+02 -1.43633e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55499e+04 -8.80830e+04 8.62443e+05 2.97335e+02 5.26000e+02 Constr. rmsd 2.99622e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24924999 vol min/aver 0.290! load imb.: force 22.5% pme mesh/force 1.014 Step Time 24925000 49850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49892e+03 2.42903e+04 1.81002e+04 1.93105e+02 3.40710e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58604e+04 -2.41574e+03 -2.58472e+05 6.88641e+02 -1.43849e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50079e+04 -8.88408e+04 8.62285e+05 2.94434e+02 -3.02452e+02 Constr. rmsd 3.11071e-06 DD step 24925999 vol min/aver 0.288 load imb.: force 10.9% pme mesh/force 1.071 Step Time 24926000 49852.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63935e+03 2.42807e+04 1.78946e+04 1.81977e+02 3.42843e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61602e+04 -2.55324e+03 -2.58970e+05 6.72072e+02 -1.44266e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61738e+04 -8.80922e+04 8.62408e+05 3.00675e+02 -2.28933e+02 Constr. rmsd 2.93267e-06 DD step 24926999 vol min/aver 0.292 load imb.: force 11.3% pme mesh/force 1.067 Step Time 24927000 49854.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53100e+03 2.45382e+04 1.77865e+04 1.93305e+02 3.46448e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59757e+04 -2.52831e+03 -2.58633e+05 6.44017e+02 -1.44028e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50851e+04 -8.89427e+04 8.62515e+05 2.94847e+02 -3.42451e+02 Constr. rmsd 2.87733e-06 DD step 24927999 vol min/aver 0.299 load imb.: force 11.0% pme mesh/force 1.084 Step Time 24928000 49856.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59064e+03 2.45783e+04 1.78479e+04 1.89640e+02 3.40697e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60658e+04 -2.94849e+03 -2.58567e+05 6.46568e+02 -1.44190e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48623e+04 -8.93274e+04 8.62496e+05 2.93655e+02 -4.11834e+02 Constr. rmsd 3.04388e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24928999 vol min/aver 0.301! load imb.: force 13.6% pme mesh/force 1.053 Step Time 24929000 49858.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54373e+03 2.44145e+04 1.79042e+04 1.97523e+02 3.40226e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60745e+04 -2.52293e+03 -2.59206e+05 6.58001e+02 -1.44535e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57457e+04 -8.87890e+04 8.62742e+05 2.98383e+02 -5.59734e+02 Constr. rmsd 3.09744e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24929999 vol min/aver 0.312! load imb.: force 10.2% pme mesh/force 1.070 Step Time 24930000 49860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.73270e+03 2.43403e+04 1.76101e+04 2.16253e+02 3.32784e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62027e+04 -2.21945e+03 -2.59456e+05 6.51246e+02 -1.44594e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51335e+04 -8.94606e+04 8.62739e+05 2.95106e+02 -2.44655e+02 Constr. rmsd 2.98020e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24930999 vol min/aver 0.338! load imb.: force 20.8% pme mesh/force 1.014 Step Time 24931000 49862.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61632e+03 2.45658e+04 1.77643e+04 2.05829e+02 3.45311e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63532e+04 -3.25113e+03 -2.58168e+05 6.81850e+02 -1.43779e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60591e+04 -8.77195e+04 8.62740e+05 3.00061e+02 -2.15695e+02 Constr. rmsd 2.99659e-06 DD step 24931999 vol min/aver 0.301 load imb.: force 16.1% pme mesh/force 1.088 Step Time 24932000 49864.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63509e+03 2.46179e+04 1.77168e+04 1.70677e+02 3.34329e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61859e+04 -2.83155e+03 -2.58488e+05 6.54197e+02 -1.43996e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55486e+04 -8.84475e+04 8.62742e+05 2.97328e+02 -4.19697e+02 Constr. rmsd 3.03639e-06 DD step 24932999 vol min/aver 0.307 load imb.: force 12.8% pme mesh/force 1.101 Step Time 24933000 49866.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53215e+03 2.42061e+04 1.78930e+04 1.72639e+02 3.37931e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62604e+04 -1.76444e+03 -2.59544e+05 6.31239e+02 -1.44233e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50006e+04 -8.92327e+04 8.62774e+05 2.94395e+02 2.98137e+02 Constr. rmsd 2.93825e-06 DD step 24933999 vol min/aver 0.305 load imb.: force 11.7% pme mesh/force 1.126 Step Time 24934000 49868.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39324e+03 2.44894e+04 1.77239e+04 1.82843e+02 3.40376e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62294e+04 -2.26313e+03 -2.59990e+05 6.34030e+02 -1.45197e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47949e+04 -9.04020e+04 8.62805e+05 2.93294e+02 -2.40101e+02 Constr. rmsd 2.92615e-06 DD step 24934999 vol min/aver 0.321 load imb.: force 10.2% pme mesh/force 1.102 Step Time 24935000 49870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49848e+03 2.46514e+04 1.77122e+04 1.71354e+02 3.38507e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60029e+04 -2.35174e+03 -2.59488e+05 6.24176e+02 -1.44794e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52580e+04 -8.95359e+04 8.63021e+05 2.95773e+02 2.05773e+02 Constr. rmsd 2.98053e-06 DD step 24935999 vol min/aver 0.312 load imb.: force 25.2% pme mesh/force 0.980 Step Time 24936000 49872.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30209e+03 2.43591e+04 1.79130e+04 1.70685e+02 3.52123e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61762e+04 -2.18648e+03 -2.59419e+05 6.14990e+02 -1.44549e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51617e+04 -8.93869e+04 8.62978e+05 2.95257e+02 7.36415e+02 Constr. rmsd 2.94875e-06 DD step 24936999 vol min/aver 0.336 load imb.: force 12.9% pme mesh/force 1.086 Step Time 24937000 49874.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53859e+03 2.39554e+04 1.78194e+04 2.15458e+02 3.44083e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61610e+04 -2.17720e+03 -2.60041e+05 6.13652e+02 -1.45474e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58254e+04 -8.96484e+04 8.62933e+05 2.98810e+02 -2.21736e+02 Constr. rmsd 2.94345e-06 DD step 24937999 vol min/aver 0.329 load imb.: force 19.5% pme mesh/force 1.088 Step Time 24938000 49876.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51396e+03 2.41216e+04 1.78531e+04 1.84540e+02 3.54453e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62204e+04 -1.98260e+03 -2.59336e+05 6.21510e+02 -1.44259e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56221e+04 -8.86373e+04 8.62953e+05 2.97722e+02 4.62958e+02 Constr. rmsd 3.05815e-06 DD step 24938999 vol min/aver 0.325 load imb.: force 13.5% pme mesh/force 1.069 Step Time 24939000 49878.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49510e+03 2.42499e+04 1.80351e+04 1.81448e+02 3.46777e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59450e+04 -1.68067e+03 -2.59812e+05 6.57296e+02 -1.44461e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49958e+04 -8.94655e+04 8.63056e+05 2.94369e+02 3.90608e+02 Constr. rmsd 3.06605e-06 DD step 24939999 vol min/aver 0.282 load imb.: force 25.8% pme mesh/force 0.993 Step Time 24940000 49880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57071e+03 2.42629e+04 1.80298e+04 1.73972e+02 3.41674e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59661e+04 -2.49561e+03 -2.58971e+05 6.62939e+02 -1.44384e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55189e+04 -8.88648e+04 8.63102e+05 2.97169e+02 -1.99554e+02 Constr. rmsd 3.09076e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24940999 vol min/aver 0.358! load imb.: force 24.7% pme mesh/force 1.007 Step Time 24941000 49882.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50642e+03 2.45868e+04 1.78193e+04 1.71584e+02 3.53410e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57944e+04 -2.27363e+03 -2.58670e+05 6.24069e+02 -1.43907e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56699e+04 -8.82373e+04 8.63104e+05 2.97977e+02 6.16387e+02 Constr. rmsd 2.96647e-06 DD step 24941999 vol min/aver 0.323 load imb.: force 13.8% pme mesh/force 1.103 Step Time 24942000 49884.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57340e+03 2.44217e+04 1.78820e+04 1.57620e+02 3.38566e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58824e+04 -2.12897e+03 -2.59169e+05 6.24059e+02 -1.44371e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51422e+04 -8.92284e+04 8.63053e+05 2.95153e+02 2.77115e+01 Constr. rmsd 2.99922e-06 DD step 24942999 vol min/aver 0.301 load imb.: force 17.9% pme mesh/force 1.056 Step Time 24943000 49886.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50000e+03 2.38901e+04 1.79641e+04 2.05987e+02 3.44386e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59177e+04 -2.50837e+03 -2.58620e+05 6.31216e+02 -1.44575e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50842e+04 -8.94908e+04 8.62969e+05 2.94842e+02 -7.06731e+02 Constr. rmsd 2.97280e-06 DD step 24943999 vol min/aver 0.299 load imb.: force 23.6% pme mesh/force 0.994 Step Time 24944000 49888.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71640e+03 2.43122e+04 1.79001e+04 1.92865e+02 3.32197e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60590e+04 -2.18746e+03 -2.58927e+05 6.39170e+02 -1.43973e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52804e+04 -8.86928e+04 8.62977e+05 2.95892e+02 -3.70913e+02 Constr. rmsd 3.06777e-06 DD step 24944999 vol min/aver 0.286 load imb.: force 18.7% pme mesh/force 1.025 Step Time 24945000 49890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40917e+03 2.43939e+04 1.79872e+04 1.90736e+02 3.44677e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61134e+04 -2.58300e+03 -2.58601e+05 6.90084e+02 -1.43953e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58154e+04 -8.81377e+04 8.63080e+05 2.98756e+02 -2.06819e+01 Constr. rmsd 2.92288e-06 DD step 24945999 vol min/aver 0.332 load imb.: force 11.1% pme mesh/force 1.120 Step Time 24946000 49892.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48668e+03 2.45798e+04 1.78210e+04 1.74726e+02 3.30698e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59097e+04 -2.49019e+03 -2.58708e+05 6.54811e+02 -1.44264e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54531e+04 -8.88110e+04 8.63129e+05 2.96817e+02 -3.43405e+02 Constr. rmsd 2.96909e-06 DD step 24946999 vol min/aver 0.311 load imb.: force 20.2% pme mesh/force 0.926 Step Time 24947000 49894.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38686e+03 2.47285e+04 1.79011e+04 1.64461e+02 3.56671e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62388e+04 -1.98272e+03 -2.59261e+05 6.26750e+02 -1.43630e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62856e+04 -8.73445e+04 8.63226e+05 3.01273e+02 1.17025e+02 Constr. rmsd 3.11703e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24947999 vol min/aver 0.329! load imb.: force 14.9% pme mesh/force 1.044 Step Time 24948000 49896.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47015e+03 2.44373e+04 1.78246e+04 2.26387e+02 3.47698e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60754e+04 -2.32947e+03 -2.58457e+05 6.70189e+02 -1.43605e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64647e+04 -8.71406e+04 8.63210e+05 3.02231e+02 2.14696e+02 Constr. rmsd 3.15330e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24948999 vol min/aver 0.350! load imb.: force 12.0% pme mesh/force 0.969 Step Time 24949000 49898.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58128e+03 2.40402e+04 1.79900e+04 1.65378e+02 3.42824e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61443e+04 -2.02930e+03 -2.59263e+05 6.39671e+02 -1.44303e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53523e+04 -8.89510e+04 8.63332e+05 2.96277e+02 -1.78623e+02 Constr. rmsd 3.21354e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24949999 vol min/aver 0.326! load imb.: force 21.4% pme mesh/force 1.014 Step Time 24950000 49900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47729e+03 2.42034e+04 1.78248e+04 2.17931e+02 3.41505e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59591e+04 -1.50534e+03 -2.59328e+05 6.74434e+02 -1.44061e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47795e+04 -8.92819e+04 8.63275e+05 2.93212e+02 1.78977e+02 Constr. rmsd 2.97860e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24950999 vol min/aver 0.280! load imb.: force 26.2% pme mesh/force 1.005 Step Time 24951000 49902.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51218e+03 2.48814e+04 1.78755e+04 1.53589e+02 3.42589e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60286e+04 -2.62570e+03 -2.57875e+05 6.74333e+02 -1.42949e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56304e+04 -8.73185e+04 8.63330e+05 2.97766e+02 -2.46496e+02 Constr. rmsd 3.13337e-06 DD step 24951999 vol min/aver 0.304 load imb.: force 24.7% pme mesh/force 0.975 Step Time 24952000 49904.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58735e+03 2.46465e+04 1.79327e+04 1.69370e+02 3.48966e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59455e+04 -1.48453e+03 -2.58921e+05 6.37833e+02 -1.42997e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55612e+04 -8.74360e+04 8.63313e+05 2.97395e+02 2.70128e+02 Constr. rmsd 2.94991e-06 DD step 24952999 vol min/aver 0.302 load imb.: force 16.1% pme mesh/force 1.096 Step Time 24953000 49906.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55376e+03 2.42964e+04 1.78389e+04 1.63124e+02 3.40918e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60471e+04 -2.68377e+03 -2.58315e+05 6.36435e+02 -1.44054e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53557e+04 -8.86986e+04 8.63254e+05 2.96296e+02 -5.95289e+02 Constr. rmsd 2.99105e-06 DD step 24953999 vol min/aver 0.331 load imb.: force 11.2% pme mesh/force 1.127 Step Time 24954000 49908.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46767e+03 2.46069e+04 1.78069e+04 1.83714e+02 3.39086e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56190e+04 -2.29072e+03 -2.58777e+05 6.50937e+02 -1.44342e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46557e+04 -8.96861e+04 8.63443e+05 2.92549e+02 -1.76343e+02 Constr. rmsd 2.94225e-06 DD step 24954999 vol min/aver 0.291 load imb.: force 23.2% pme mesh/force 1.052 Step Time 24955000 49910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45119e+03 2.42854e+04 1.79744e+04 2.19631e+02 3.46453e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56785e+04 -2.04605e+03 -2.59596e+05 6.50548e+02 -1.44918e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50210e+04 -8.98972e+04 8.63420e+05 2.94504e+02 -4.19001e+01 Constr. rmsd 2.90494e-06 DD step 24955999 vol min/aver 0.310 load imb.: force 14.7% pme mesh/force 1.103 Step Time 24956000 49912.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58869e+03 2.44884e+04 1.78756e+04 2.05907e+02 3.34630e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57680e+04 -2.72047e+03 -2.58040e+05 6.29177e+02 -1.43859e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47083e+04 -8.91502e+04 8.63510e+05 2.92831e+02 -5.91833e+02 Constr. rmsd 2.84659e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24956999 vol min/aver 0.307! load imb.: force 11.3% pme mesh/force 1.094 Step Time 24957000 49914.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48765e+03 2.44066e+04 1.79475e+04 2.14155e+02 3.42910e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60472e+04 -2.05714e+03 -2.59493e+05 6.42899e+02 -1.44375e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52358e+04 -8.91392e+04 8.63599e+05 2.95654e+02 6.58435e+01 Constr. rmsd 2.91717e-06 DD step 24957999 vol min/aver 0.301 load imb.: force 15.7% pme mesh/force 1.060 Step Time 24958000 49916.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40990e+03 2.42360e+04 1.79165e+04 1.80964e+02 3.38751e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59442e+04 -1.95094e+03 -2.59341e+05 6.71848e+02 -1.44545e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45939e+04 -8.99511e+04 8.63712e+05 2.92218e+02 3.27794e+02 Constr. rmsd 2.98354e-06 DD step 24958999 vol min/aver 0.312 load imb.: force 9.3% pme mesh/force 1.087 Step Time 24959000 49918.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32000e+03 2.42685e+04 1.78915e+04 1.64137e+02 3.37684e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57921e+04 -1.30371e+03 -2.60184e+05 6.25331e+02 -1.45050e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52313e+04 -8.98182e+04 8.63640e+05 2.95630e+02 4.67531e+02 Constr. rmsd 2.95921e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24959999 vol min/aver 0.312! load imb.: force 18.8% pme mesh/force 1.047 Step Time 24960000 49920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51942e+03 2.45154e+04 1.78595e+04 2.10193e+02 3.41638e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59650e+04 -1.79975e+03 -2.59955e+05 6.49412e+02 -1.44619e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53066e+04 -8.93128e+04 8.63797e+05 2.96033e+02 3.88125e+02 Constr. rmsd 2.96821e-06 DD step 24960999 vol min/aver 0.379 load imb.: force 19.5% pme mesh/force 1.007 Step Time 24961000 49922.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57902e+03 2.42940e+04 1.78270e+04 1.91989e+02 3.34747e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62137e+04 -2.34876e+03 -2.58775e+05 6.14954e+02 -1.44056e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53539e+04 -8.87021e+04 8.63732e+05 2.96286e+02 8.04133e+00 Constr. rmsd 2.96951e-06 DD step 24961999 vol min/aver 0.345 load imb.: force 14.7% pme mesh/force 1.023 Step Time 24962000 49924.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43960e+03 2.44701e+04 1.78940e+04 2.19198e+02 3.38203e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60938e+04 -2.03400e+03 -2.59323e+05 6.07343e+02 -1.44251e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50959e+04 -8.91549e+04 8.63594e+05 2.94905e+02 1.84984e+02 Constr. rmsd 2.95906e-06 DD step 24962999 vol min/aver 0.345 load imb.: force 13.0% pme mesh/force 1.073 Step Time 24963000 49926.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57785e+03 2.46101e+04 1.78821e+04 1.88004e+02 3.43973e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62051e+04 -2.16887e+03 -2.58762e+05 6.44661e+02 -1.43383e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54453e+04 -8.79374e+04 8.63742e+05 2.96775e+02 -3.18448e+02 Constr. rmsd 3.02412e-06 DD step 24963999 vol min/aver 0.255 load imb.: force 14.0% pme mesh/force 1.130 Step Time 24964000 49928.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54702e+03 2.42083e+04 1.78383e+04 2.20864e+02 3.49719e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60545e+04 -2.10057e+03 -2.58550e+05 6.20346e+02 -1.43664e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58747e+04 -8.77892e+04 8.63605e+05 2.99073e+02 2.46732e+02 Constr. rmsd 2.96550e-06 DD step 24964999 vol min/aver 0.253 load imb.: force 12.4% pme mesh/force 1.097 Step Time 24965000 49930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61461e+03 2.41998e+04 1.78439e+04 1.46595e+02 3.36839e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60290e+04 -2.53086e+03 -2.58117e+05 5.95597e+02 -1.43850e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55986e+04 -8.82509e+04 8.63709e+05 2.97596e+02 -8.92652e+01 Constr. rmsd 2.98247e-06 DD step 24965999 vol min/aver 0.327 load imb.: force 23.8% pme mesh/force 0.987 Step Time 24966000 49932.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52477e+03 2.41345e+04 1.80388e+04 2.02028e+02 3.40130e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59062e+04 -1.95748e+03 -2.59174e+05 6.30358e+02 -1.44294e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53998e+04 -8.88940e+04 8.63778e+05 2.96531e+02 -5.67652e+02 Constr. rmsd 3.09970e-06 DD step 24966999 vol min/aver 0.343 load imb.: force 17.3% pme mesh/force 1.049 Step Time 24967000 49934.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45960e+03 2.42597e+04 1.78304e+04 1.65770e+02 3.44400e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62324e+04 -1.73449e+03 -2.60072e+05 6.39640e+02 -1.44776e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49746e+04 -8.98010e+04 8.63858e+05 2.94256e+02 3.66143e+02 Constr. rmsd 3.02757e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24967999 vol min/aver 0.349! load imb.: force 21.4% pme mesh/force 1.011 Step Time 24968000 49936.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45602e+03 2.41405e+04 1.76718e+04 1.81583e+02 3.28817e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61830e+04 -2.01670e+03 -2.59502e+05 6.18644e+02 -1.44979e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55999e+04 -8.93786e+04 8.63796e+05 2.97603e+02 -2.60061e+02 Constr. rmsd 2.93943e-06 DD step 24968999 vol min/aver 0.326 load imb.: force 15.7% pme mesh/force 1.062 Step Time 24969000 49938.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55948e+03 2.41718e+04 1.79424e+04 1.46054e+02 3.41008e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61522e+04 -1.56274e+03 -2.60145e+05 5.98410e+02 -1.44727e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53610e+04 -8.93661e+04 8.64112e+05 2.96324e+02 1.52449e+02 Constr. rmsd 2.99932e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24969999 vol min/aver 0.332! load imb.: force 11.9% pme mesh/force 1.079 Step Time 24970000 49940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56117e+03 2.41124e+04 1.79251e+04 1.95847e+02 3.32677e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60949e+04 -2.27237e+03 -2.59219e+05 5.79358e+02 -1.44696e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51325e+04 -8.95636e+04 8.64005e+05 2.95101e+02 -2.52063e+02 Constr. rmsd 3.00056e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24970999 vol min/aver 0.358! load imb.: force 12.6% pme mesh/force 1.116 Step Time 24971000 49942.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43303e+03 2.46915e+04 1.78006e+04 1.82225e+02 3.33880e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59533e+04 -2.38561e+03 -2.58400e+05 6.26859e+02 -1.43759e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47486e+04 -8.90107e+04 8.64021e+05 2.93046e+02 -2.80114e+02 Constr. rmsd 3.02003e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24971999 vol min/aver 0.311! load imb.: force 9.5% pme mesh/force 1.111 Step Time 24972000 49944.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53347e+03 2.42923e+04 1.76526e+04 1.69811e+02 3.42854e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60320e+04 -1.73687e+03 -2.59259e+05 6.33066e+02 -1.44254e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49438e+04 -8.93106e+04 8.63978e+05 2.94091e+02 7.76632e+01 Constr. rmsd 3.04246e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24972999 vol min/aver 0.345! load imb.: force 12.6% pme mesh/force 1.060 Step Time 24973000 49946.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48202e+03 2.44086e+04 1.78130e+04 1.96303e+02 3.41965e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61283e+04 -1.46044e+03 -2.60034e+05 6.12104e+02 -1.44434e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49771e+04 -8.94571e+04 8.63970e+05 2.94269e+02 3.31726e+02 Constr. rmsd 3.00471e-06 DD step 24973999 vol min/aver 0.308 load imb.: force 26.7% pme mesh/force 0.998 Step Time 24974000 49948.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49986e+03 2.48168e+04 1.78631e+04 1.58805e+02 3.33846e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58661e+04 -1.53113e+03 -2.58960e+05 6.01389e+02 -1.43347e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52676e+04 -8.80790e+04 8.64086e+05 2.95824e+02 2.89515e+02 Constr. rmsd 3.16349e-06 DD step 24974999 vol min/aver 0.342 load imb.: force 18.0% pme mesh/force 1.022 Step Time 24975000 49950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57017e+03 2.43186e+04 1.78761e+04 1.61368e+02 3.43787e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62146e+04 -2.65917e+03 -2.58764e+05 6.53400e+02 -1.44191e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53663e+04 -8.88247e+04 8.64176e+05 2.96352e+02 -4.74803e+02 Constr. rmsd 3.19027e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24975999 vol min/aver 0.359! load imb.: force 17.2% pme mesh/force 1.072 Step Time 24976000 49952.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56118e+03 2.47367e+04 1.80292e+04 2.03057e+02 3.41254e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60837e+04 -1.99704e+03 -2.58893e+05 6.28886e+02 -1.43234e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48314e+04 -8.84031e+04 8.64112e+05 2.93489e+02 -1.08357e+02 Constr. rmsd 3.03294e-06 DD step 24976999 vol min/aver 0.351 load imb.: force 14.7% pme mesh/force 1.139 Step Time 24977000 49954.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42228e+03 2.42776e+04 1.78822e+04 2.02141e+02 3.37835e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63826e+04 -2.29053e+03 -2.59323e+05 6.45541e+02 -1.44423e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53723e+04 -8.90504e+04 8.64216e+05 2.96384e+02 -4.18800e+02 Constr. rmsd 3.01785e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24977999 vol min/aver 0.378! load imb.: force 15.8% pme mesh/force 1.033 Step Time 24978000 49956.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34481e+03 2.44177e+04 1.80577e+04 1.95511e+02 3.56633e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64971e+04 -1.65619e+03 -2.59847e+05 5.91974e+02 -1.43832e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60058e+04 -8.78260e+04 8.64340e+05 2.99775e+02 4.71806e+02 Constr. rmsd 2.90035e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24978999 vol min/aver 0.324! load imb.: force 24.4% pme mesh/force 1.018 Step Time 24979000 49958.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54675e+03 2.43278e+04 1.80108e+04 2.06143e+02 3.50948e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64306e+04 -1.61019e+03 -2.60110e+05 6.27771e+02 -1.44060e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48605e+04 -8.92000e+04 8.64368e+05 2.93645e+02 -2.82905e+01 Constr. rmsd 2.83649e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24979999 vol min/aver 0.362! load imb.: force 22.7% pme mesh/force 1.006 Step Time 24980000 49960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29830e+03 2.41836e+04 1.80340e+04 2.25477e+02 3.40843e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64181e+04 -2.57378e+03 -2.58937e+05 6.79714e+02 -1.44263e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51371e+04 -8.91263e+04 8.64344e+05 2.95126e+02 1.22488e+01 Constr. rmsd 2.92680e-06 DD step 24980999 vol min/aver 0.348 load imb.: force 16.2% pme mesh/force 1.065 Step Time 24981000 49962.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45074e+03 2.44743e+04 1.77181e+04 1.70105e+02 3.41383e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65777e+04 -2.22593e+03 -2.59830e+05 6.23803e+02 -1.44628e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55999e+04 -8.90279e+04 8.64513e+05 2.97603e+02 1.56447e+02 Constr. rmsd 3.00091e-06 DD step 24981999 vol min/aver 0.334 load imb.: force 19.0% pme mesh/force 1.013 Step Time 24982000 49964.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56054e+03 2.40897e+04 1.82321e+04 1.84322e+02 3.50462e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64458e+04 -1.91665e+03 -2.59856e+05 6.58028e+02 -1.44098e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55402e+04 -8.85573e+04 8.64774e+05 2.97283e+02 1.79778e+02 Constr. rmsd 3.02562e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24982999 vol min/aver 0.356! load imb.: force 13.5% pme mesh/force 1.085 Step Time 24983000 49966.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.73858e+03 2.44218e+04 1.78818e+04 1.73307e+02 3.42341e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66522e+04 -2.75070e+03 -2.59464e+05 6.34839e+02 -1.44289e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53487e+04 -8.89405e+04 8.64731e+05 2.96258e+02 -5.82055e+01 Constr. rmsd 3.10297e-06 DD step 24983999 vol min/aver 0.373 load imb.: force 23.2% pme mesh/force 1.058 Step Time 24984000 49968.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41783e+03 2.44853e+04 1.79254e+04 1.89225e+02 3.40135e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65156e+04 -1.97594e+03 -2.60262e+05 5.95618e+02 -1.44708e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49897e+04 -8.97183e+04 8.64745e+05 2.94336e+02 6.46921e+01 Constr. rmsd 2.95672e-06 DD step 24984999 vol min/aver 0.313 load imb.: force 9.8% pme mesh/force 1.081 Step Time 24985000 49970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67287e+03 2.44908e+04 1.79063e+04 1.92251e+02 3.33008e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65249e+04 -2.46505e+03 -2.58849e+05 6.31592e+02 -1.43565e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54923e+04 -8.80725e+04 8.64680e+05 2.97026e+02 -3.39674e+02 Constr. rmsd 3.14295e-06 DD step 24985999 vol min/aver 0.317 load imb.: force 27.2% pme mesh/force 0.970 Step Time 24986000 49972.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50733e+03 2.45919e+04 1.77712e+04 2.17382e+02 3.46000e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64134e+04 -2.78717e+03 -2.58770e+05 6.44900e+02 -1.43951e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56404e+04 -8.83103e+04 8.64708e+05 2.97820e+02 1.64485e+02 Constr. rmsd 3.12466e-06 DD step 24986999 vol min/aver 0.337 load imb.: force 24.1% pme mesh/force 1.020 Step Time 24987000 49974.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41843e+03 2.48892e+04 1.80107e+04 1.50352e+02 3.35108e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62232e+04 -2.24258e+03 -2.58449e+05 6.17584e+02 -1.43031e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52833e+04 -8.77479e+04 8.64765e+05 2.95908e+02 2.41118e+02 Constr. rmsd 3.04709e-06 DD step 24987999 vol min/aver 0.342 load imb.: force 13.0% pme mesh/force 1.120 Step Time 24988000 49976.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62003e+03 2.44806e+04 1.79351e+04 1.69130e+02 3.45064e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64184e+04 -2.19751e+03 -2.58909e+05 6.15461e+02 -1.43417e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60953e+04 -8.73221e+04 8.64633e+05 3.00255e+02 -9.42552e+01 Constr. rmsd 3.16507e-06 DD step 24988999 vol min/aver 0.349 load imb.: force 12.9% pme mesh/force 1.059 Step Time 24989000 49978.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65420e+03 2.42162e+04 1.78283e+04 2.04972e+02 3.48487e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65154e+04 -2.05362e+03 -2.59247e+05 6.19118e+02 -1.43778e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56293e+04 -8.81483e+04 8.64657e+05 2.97760e+02 -3.04791e+02 Constr. rmsd 3.11490e-06 DD step 24989999 vol min/aver 0.337 load imb.: force 18.3% pme mesh/force 1.021 Step Time 24990000 49980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60549e+03 2.45167e+04 1.79787e+04 1.70097e+02 3.47941e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64597e+04 -1.97647e+03 -2.58853e+05 6.16812e+02 -1.43003e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57659e+04 -8.72371e+04 8.64700e+05 2.98491e+02 8.49142e+01 Constr. rmsd 3.04197e-06 DD step 24990999 vol min/aver 0.327 load imb.: force 16.0% pme mesh/force 1.038 Step Time 24991000 49982.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60943e+03 2.42519e+04 1.81026e+04 1.56948e+02 3.49311e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63271e+04 -2.44212e+03 -2.58156e+05 6.52604e+02 -1.43004e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50871e+04 -8.79173e+04 8.64803e+05 2.94858e+02 3.57968e+01 Constr. rmsd 2.84360e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24991999 vol min/aver 0.338! load imb.: force 10.6% pme mesh/force 1.092 Step Time 24992000 49984.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55017e+03 2.43482e+04 1.79013e+04 1.84039e+02 3.40654e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61934e+04 -2.31281e+03 -2.59050e+05 6.56629e+02 -1.44122e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45646e+04 -8.95575e+04 8.64879e+05 2.92061e+02 -5.75886e+01 Constr. rmsd 2.85732e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24992999 vol min/aver 0.278! load imb.: force 26.8% pme mesh/force 0.990 Step Time 24993000 49986.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64588e+03 2.40770e+04 1.79935e+04 1.95514e+02 3.38703e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62319e+04 -1.98266e+03 -2.60069e+05 6.43200e+02 -1.44877e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57933e+04 -8.90840e+04 8.64874e+05 2.98638e+02 -2.07178e+02 Constr. rmsd 2.89267e-06 DD step 24993999 vol min/aver 0.268 load imb.: force 17.1% pme mesh/force 1.028 Step Time 24994000 49988.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49591e+03 2.42360e+04 1.80547e+04 1.67795e+02 3.54815e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64126e+04 -2.29148e+03 -2.58665e+05 6.44397e+02 -1.43397e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46310e+04 -8.87661e+04 8.64954e+05 2.92417e+02 -1.85702e+02 Constr. rmsd 3.04756e-06 DD step 24994999 vol min/aver 0.279 load imb.: force 10.9% pme mesh/force 1.088 Step Time 24995000 49990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37763e+03 2.41675e+04 1.79570e+04 1.77013e+02 3.48686e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66941e+04 -1.58843e+03 -2.59992e+05 6.24203e+02 -1.44096e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60843e+04 -8.80120e+04 8.65004e+05 3.00195e+02 4.33964e+02 Constr. rmsd 3.10749e-06 DD step 24995999 vol min/aver 0.262 load imb.: force 8.7% pme mesh/force 1.096 Step Time 24996000 49992.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57014e+03 2.45361e+04 1.79117e+04 2.21619e+02 3.47169e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63015e+04 -1.89289e+03 -2.59519e+05 6.01133e+02 -1.43798e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60603e+04 -8.77375e+04 8.65109e+05 3.00067e+02 1.66810e+02 Constr. rmsd 3.03548e-06 DD step 24996999 vol min/aver 0.286 load imb.: force 20.9% pme mesh/force 0.973 Step Time 24997000 49994.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48763e+03 2.46324e+04 1.78679e+04 1.76386e+02 3.31808e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63659e+04 -3.07363e+03 -2.58337e+05 6.41322e+02 -1.43921e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52736e+04 -8.86472e+04 8.65064e+05 2.95856e+02 -4.60905e+02 Constr. rmsd 3.20339e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24997999 vol min/aver 0.299! load imb.: force 18.6% pme mesh/force 0.989 Step Time 24998000 49996.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41864e+03 2.40831e+04 1.78909e+04 1.71023e+02 3.45664e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62046e+04 -2.35512e+03 -2.58720e+05 6.09467e+02 -1.44241e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45340e+04 -8.97071e+04 8.65103e+05 2.91898e+02 -3.21337e+02 Constr. rmsd 3.01506e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24998999 vol min/aver 0.318! load imb.: force 19.9% pme mesh/force 0.975 Step Time 24999000 49998.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48691e+03 2.42797e+04 1.80531e+04 1.67979e+02 3.43197e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62985e+04 -1.76382e+03 -2.59960e+05 6.00792e+02 -1.44405e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45434e+04 -8.98619e+04 8.65171e+05 2.91948e+02 -1.20207e+02 Constr. rmsd 2.97146e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24999999 vol min/aver 0.317! load imb.: force 14.5% pme mesh/force 1.100 Step Time 25000000 50000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60724e+03 2.40239e+04 1.78512e+04 1.96192e+02 3.42378e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63196e+04 -1.74310e+03 -2.60016e+05 6.03762e+02 -1.44734e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55179e+04 -8.92159e+04 8.65222e+05 2.97164e+02 -7.71774e+01 Constr. rmsd 3.05799e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25000999 vol min/aver 0.315! load imb.: force 23.8% pme mesh/force 0.996 Step Time 25001000 50002.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38220e+03 2.43937e+04 1.79035e+04 1.52370e+02 3.37728e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64080e+04 -2.31332e+03 -2.59363e+05 6.55181e+02 -1.44404e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58493e+04 -8.85550e+04 8.65252e+05 2.98938e+02 -3.88667e+02 Constr. rmsd 3.02756e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25001999 vol min/aver 0.293! load imb.: force 12.8% pme mesh/force 1.096 Step Time 25002000 50004.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35695e+03 2.41484e+04 1.79693e+04 2.02660e+02 3.46299e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62884e+04 -1.63571e+03 -2.59864e+05 6.32888e+02 -1.44438e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56544e+04 -8.87833e+04 8.65322e+05 2.97894e+02 3.67998e+02 Constr. rmsd 3.03772e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 25002999 vol min/aver 0.300! load imb.: force 24.2% pme mesh/force 1.008 Step Time 25003000 50006.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48090e+03 2.40001e+04 1.77251e+04 1.75759e+02 3.36220e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64030e+04 -2.02916e+03 -2.60276e+05 6.14347e+02 -1.45544e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50513e+04 -9.04928e+04 8.65352e+05 2.94666e+02 -9.11827e+01 Constr. rmsd 3.03310e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25003999 vol min/aver 0.282! load imb.: force 25.8% pme mesh/force 0.998 Step Time 25004000 50008.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56029e+03 2.40434e+04 1.79087e+04 1.89796e+02 3.36974e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63005e+04 -2.25428e+03 -2.59900e+05 5.95547e+02 -1.45186e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49928e+04 -9.01936e+04 8.65505e+05 2.94353e+02 -3.87528e+02 Constr. rmsd 2.99177e-06 DD step 25004999 vol min/aver 0.295 load imb.: force 19.3% pme mesh/force 1.017 Step Time 25005000 50010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51479e+03 2.38614e+04 1.80990e+04 2.14869e+02 3.39979e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62680e+04 -1.65737e+03 -2.59734e+05 5.78975e+02 -1.44454e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48860e+04 -8.95680e+04 8.65609e+05 2.93781e+02 1.73990e+02 Constr. rmsd 3.08732e-06 DD step 25005999 vol min/aver 0.321 load imb.: force 11.6% pme mesh/force 1.059 Step Time 25006000 50012.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49266e+03 2.42150e+04 1.80031e+04 1.89114e+02 3.34644e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60733e+04 -2.03994e+03 -2.59265e+05 6.08432e+02 -1.44377e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47916e+04 -8.95852e+04 8.65605e+05 2.93276e+02 1.69024e+02 Constr. rmsd 2.90326e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25006999 vol min/aver 0.309! load imb.: force 13.1% pme mesh/force 1.072 Step Time 25007000 50014.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30066e+03 2.44501e+04 1.79235e+04 2.00920e+02 3.36934e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60008e+04 -2.16111e+03 -2.59575e+05 6.24165e+02 -1.44867e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46041e+04 -9.02627e+04 8.65748e+05 2.92272e+02 3.68014e+02 Constr. rmsd 2.99547e-06 DD step 25007999 vol min/aver 0.324 load imb.: force 10.9% pme mesh/force 1.093 Step Time 25008000 50016.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40984e+03 2.39815e+04 1.79392e+04 2.11602e+02 3.42244e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62655e+04 -2.33827e+03 -2.59412e+05 6.12964e+02 -1.44907e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46111e+04 -9.02958e+04 8.65587e+05 2.92310e+02 -1.61655e+02 Constr. rmsd 3.01874e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25008999 vol min/aver 0.305! load imb.: force 14.7% pme mesh/force 1.073 Step Time 25009000 50018.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31295e+03 2.43548e+04 1.80992e+04 1.75204e+02 3.42416e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60329e+04 -2.86088e+03 -2.58149e+05 6.49970e+02 -1.43961e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45239e+04 -8.94370e+04 8.65632e+05 2.91843e+02 3.15874e+02 Constr. rmsd 3.00079e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 25009999 vol min/aver 0.283! load imb.: force 24.7% pme mesh/force 0.993 Step Time 25010000 50020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57239e+03 2.45411e+04 1.79277e+04 2.07594e+02 3.39924e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61396e+04 -2.09264e+03 -2.59888e+05 6.47118e+02 -1.44546e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59809e+04 -8.85653e+04 8.65752e+05 2.99642e+02 1.85316e+02 Constr. rmsd 2.98327e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 25010999 vol min/aver 0.294! load imb.: force 20.0% pme mesh/force 1.001 Step Time 25011000 50022.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46016e+03 2.44587e+04 1.79316e+04 1.86006e+02 3.37285e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63452e+04 -2.69170e+03 -2.59009e+05 6.27695e+02 -1.44319e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53695e+04 -8.89491e+04 8.65654e+05 2.96369e+02 1.58986e+02 Constr. rmsd 2.90016e-06 DD step 25011999 vol min/aver 0.308 load imb.: force 12.9% pme mesh/force 1.088 Step Time 25012000 50024.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58088e+03 2.44986e+04 1.79256e+04 1.99161e+02 3.41051e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60257e+04 -1.62016e+03 -2.59467e+05 6.65700e+02 -1.43781e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53250e+04 -8.84564e+04 8.65459e+05 2.96131e+02 -5.08920e+02 Constr. rmsd 2.99527e-06 DD step 25012999 vol min/aver 0.253 load imb.: force 17.5% pme mesh/force 1.046 Step Time 25013000 50026.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64285e+03 2.40143e+04 1.81463e+04 2.35228e+02 3.51151e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62812e+04 -1.49925e+03 -2.59827e+05 6.41382e+02 -1.43854e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49202e+04 -8.89337e+04 8.65594e+05 2.93965e+02 2.08494e+02 Constr. rmsd 3.06577e-06 DD step 25013999 vol min/aver 0.286 load imb.: force 13.1% pme mesh/force 1.046 Step Time 25014000 50028.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41636e+03 2.43833e+04 1.80476e+04 1.90265e+02 3.43542e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60499e+04 -2.07619e+03 -2.59367e+05 6.23281e+02 -1.44297e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48759e+04 -8.94212e+04 8.65607e+05 2.93728e+02 9.16218e+01 Constr. rmsd 2.86617e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25014999 vol min/aver 0.273! load imb.: force 28.7% pme mesh/force 0.991 Step Time 25015000 50030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65161e+03 2.41399e+04 1.77793e+04 1.76913e+02 3.47749e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62787e+04 -2.12387e+03 -2.59085e+05 6.38865e+02 -1.44066e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57887e+04 -8.82771e+04 8.65642e+05 2.98613e+02 -3.44454e+02 Constr. rmsd 3.15548e-06 DD step 25015999 vol min/aver 0.282 load imb.: force 25.6% pme mesh/force 0.987 Step Time 25016000 50032.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45695e+03 2.40836e+04 1.78162e+04 2.15545e+02 3.50034e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60687e+04 -1.38938e+03 -2.60067e+05 6.18715e+02 -1.44696e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50935e+04 -8.96027e+04 8.65661e+05 2.94892e+02 7.19835e+01 Constr. rmsd 2.97090e-06 DD step 25016999 vol min/aver 0.355 load imb.: force 20.0% pme mesh/force 1.058 Step Time 25017000 50034.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57362e+03 2.43502e+04 1.79855e+04 1.96845e+02 3.52738e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61800e+04 -2.11641e+03 -2.58784e+05 6.13319e+02 -1.43473e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52396e+04 -8.82339e+04 8.65637e+05 2.95674e+02 6.09225e+01 Constr. rmsd 3.01827e-06 DD step 25017999 vol min/aver 0.266 load imb.: force 13.0% pme mesh/force 1.087 Step Time 25018000 50036.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51164e+03 2.46852e+04 1.77810e+04 1.66721e+02 3.37714e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63067e+04 -1.84744e+03 -2.59481e+05 6.28070e+02 -1.43872e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57252e+04 -8.81471e+04 8.65775e+05 2.98273e+02 -1.54818e+00 Constr. rmsd 3.05834e-06 DD step 25018999 vol min/aver 0.294 load imb.: force 20.4% pme mesh/force 1.027 Step Time 25019000 50038.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49865e+03 2.46828e+04 1.80724e+04 1.66437e+02 3.52622e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63369e+04 -2.67318e+03 -2.58437e+05 6.42834e+02 -1.43184e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50476e+04 -8.81368e+04 8.65933e+05 2.94647e+02 8.19371e+00 Constr. rmsd 2.88065e-06 DD step 25019999 vol min/aver 0.289 load imb.: force 22.6% pme mesh/force 1.015 Step Time 25020000 50040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47493e+03 2.46301e+04 1.79349e+04 1.90727e+02 3.43209e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62461e+04 -2.69169e+03 -2.58053e+05 6.36489e+02 -1.43200e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56759e+04 -8.75237e+04 8.65753e+05 2.98010e+02 -3.20565e+02 Constr. rmsd 2.99602e-06 DD step 25020999 vol min/aver 0.326 load imb.: force 10.8% pme mesh/force 1.059 Step Time 25021000 50042.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41754e+03 2.45169e+04 1.78601e+04 1.66549e+02 3.39585e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60838e+04 -2.08409e+03 -2.58884e+05 6.46138e+02 -1.43882e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62597e+04 -8.76219e+04 8.65946e+05 3.01134e+02 1.83760e+02 Constr. rmsd 3.04589e-06 DD step 25021999 vol min/aver 0.330 load imb.: force 15.4% pme mesh/force 1.050 Step Time 25022000 50044.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51305e+03 2.42464e+04 1.78327e+04 1.93588e+02 3.39549e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62792e+04 -2.23443e+03 -2.59014e+05 6.08932e+02 -1.44179e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61493e+04 -8.80299e+04 8.65974e+05 3.00543e+02 4.35418e+01 Constr. rmsd 3.05387e-06 DD step 25022999 vol min/aver 0.340 load imb.: force 15.0% pme mesh/force 1.110 Step Time 25023000 50046.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56686e+03 2.42215e+04 1.79189e+04 1.60616e+02 3.46147e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61019e+04 -2.61176e+03 -2.58401e+05 6.46268e+02 -1.43936e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60624e+04 -8.78732e+04 8.66209e+05 3.00078e+02 9.76195e+01 Constr. rmsd 3.06317e-06 DD step 25023999 vol min/aver 0.324 load imb.: force 13.5% pme mesh/force 1.028 Step Time 25024000 50048.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64128e+03 2.37574e+04 1.79388e+04 2.03165e+02 3.45522e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63894e+04 -1.67614e+03 -2.60053e+05 6.37056e+02 -1.44707e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58682e+04 -8.88389e+04 8.66150e+05 2.99039e+02 -7.74409e+01 Constr. rmsd 2.94392e-06 DD step 25024999 vol min/aver 0.344 load imb.: force 16.2% pme mesh/force 1.058 Step Time 25025000 50050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51019e+03 2.45109e+04 1.80581e+04 1.84129e+02 3.45028e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62200e+04 -1.73669e+03 -2.59536e+05 6.43917e+02 -1.43695e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63413e+04 -8.73538e+04 8.66341e+05 3.01571e+02 3.66659e+02 Constr. rmsd 3.05583e-06 DD step 25025999 vol min/aver 0.313 load imb.: force 25.8% pme mesh/force 0.998 Step Time 25026000 50052.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53052e+03 2.44074e+04 1.79533e+04 1.65565e+02 3.59002e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61998e+04 -2.65830e+03 -2.58635e+05 6.08266e+02 -1.43838e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58529e+04 -8.79856e+04 8.66322e+05 2.98957e+02 1.60232e+02 Constr. rmsd 3.03253e-06 DD step 25026999 vol min/aver 0.285 load imb.: force 12.7% pme mesh/force 1.077 Step Time 25027000 50054.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47610e+03 2.43753e+04 1.80274e+04 1.81077e+02 3.42123e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63095e+04 -2.78677e+03 -2.58830e+05 6.13241e+02 -1.44213e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59346e+04 -8.82780e+04 8.66232e+05 2.99394e+02 -1.69840e+02 Constr. rmsd 3.10550e-06 DD step 25027999 vol min/aver 0.303 load imb.: force 28.0% pme mesh/force 0.987 Step Time 25028000 50056.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30441e+03 2.45895e+04 1.79293e+04 2.04970e+02 3.48538e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60817e+04 -2.86292e+03 -2.58211e+05 6.34656e+02 -1.43844e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51902e+04 -8.86538e+04 8.66170e+05 2.95410e+02 1.28908e+02 Constr. rmsd 3.00998e-06 DD step 25028999 vol min/aver 0.310 load imb.: force 22.2% pme mesh/force 1.031 Step Time 25029000 50058.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46518e+03 2.42525e+04 1.80023e+04 1.73457e+02 3.42736e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61674e+04 -2.78688e+03 -2.58426e+05 6.56669e+02 -1.44068e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56913e+04 -8.83765e+04 8.66241e+05 2.98092e+02 -2.56950e+02 Constr. rmsd 3.04340e-06 DD step 25029999 vol min/aver 0.324 load imb.: force 12.6% pme mesh/force 1.084 Step Time 25030000 50060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55199e+03 2.40437e+04 1.78023e+04 1.71769e+02 3.52481e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64974e+04 -2.50340e+03 -2.58941e+05 6.32156e+02 -1.44220e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50402e+04 -8.91798e+04 8.66387e+05 2.94607e+02 3.01164e+02 Constr. rmsd 3.09921e-06 DD step 25030999 vol min/aver 0.270 load imb.: force 17.3% pme mesh/force 1.046 Step Time 25031000 50062.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60404e+03 2.44975e+04 1.79652e+04 1.78251e+02 3.47844e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63453e+04 -2.36551e+03 -2.58752e+05 6.33861e+02 -1.43414e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55956e+04 -8.78188e+04 8.66384e+05 2.97580e+02 1.64744e+02 Constr. rmsd 2.82154e-06 DD step 25031999 vol min/aver 0.297 load imb.: force 11.2% pme mesh/force 1.115 Step Time 25032000 50064.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47213e+03 2.44878e+04 1.77794e+04 2.18712e+02 3.47444e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62645e+04 -1.81160e+03 -2.59762e+05 6.34482e+02 -1.44242e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60044e+04 -8.82374e+04 8.66440e+05 2.99768e+02 2.48260e+02 Constr. rmsd 3.20364e-06 DD step 25032999 vol min/aver 0.333 load imb.: force 15.3% pme mesh/force 1.021 Step Time 25033000 50066.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42992e+03 2.42649e+04 1.79830e+04 1.98925e+02 3.38398e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62306e+04 -2.50937e+03 -2.58286e+05 6.35800e+02 -1.43668e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55641e+04 -8.81043e+04 8.66472e+05 2.97411e+02 -2.37775e+02 Constr. rmsd 3.07752e-06 DD step 25033999 vol min/aver 0.344 load imb.: force 24.0% pme mesh/force 1.000 Step Time 25034000 50068.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30273e+03 2.43211e+04 1.79119e+04 1.70268e+02 3.53928e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64508e+04 -2.28905e+03 -2.59052e+05 6.60661e+02 -1.43984e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60291e+04 -8.79550e+04 8.66504e+05 2.99900e+02 3.29516e+02 Constr. rmsd 3.09911e-06 DD step 25034999 vol min/aver 0.367 load imb.: force 15.1% pme mesh/force 1.068 Step Time 25035000 50070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33580e+03 2.46892e+04 1.78993e+04 2.25277e+02 3.45526e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64757e+04 -2.72041e+03 -2.58496e+05 6.07946e+02 -1.43528e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58166e+04 -8.77117e+04 8.66535e+05 2.98763e+02 -3.33038e+01 Constr. rmsd 3.02588e-06 DD step 25035999 vol min/aver 0.360 load imb.: force 17.5% pme mesh/force 1.063 Step Time 25036000 50072.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30850e+03 2.45405e+04 1.79819e+04 2.12607e+02 3.43777e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65136e+04 -2.32114e+03 -2.58566e+05 6.46586e+02 -1.43246e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54664e+04 -8.77792e+04 8.66514e+05 2.96888e+02 6.65013e+02 Constr. rmsd 2.94681e-06 DD step 25036999 vol min/aver 0.301 load imb.: force 15.5% pme mesh/force 1.059 Step Time 25037000 50074.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49447e+03 2.44090e+04 1.79982e+04 1.42211e+02 3.41799e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64787e+04 -2.21038e+03 -2.59015e+05 6.25509e+02 -1.43660e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56152e+04 -8.80445e+04 8.66505e+05 2.97685e+02 -1.83572e+02 Constr. rmsd 2.96583e-06 DD step 25037999 vol min/aver 0.324 load imb.: force 24.0% pme mesh/force 1.000 Step Time 25038000 50076.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64726e+03 2.42357e+04 1.79629e+04 2.22495e+02 3.47284e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64961e+04 -2.38858e+03 -2.59003e+05 6.73333e+02 -1.43680e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53396e+04 -8.83408e+04 8.66559e+05 2.96210e+02 -1.35263e+02 Constr. rmsd 2.94036e-06 DD step 25038999 vol min/aver 0.369 load imb.: force 15.8% pme mesh/force 1.079 Step Time 25039000 50078.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40592e+03 2.45539e+04 1.77260e+04 2.10760e+02 3.37112e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67121e+04 -2.77050e+03 -2.58980e+05 6.63710e+02 -1.44107e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62448e+04 -8.78622e+04 8.66591e+05 3.01055e+02 -2.38319e+02 Constr. rmsd 2.98298e-06 DD step 25039999 vol min/aver 0.295 load imb.: force 33.9% pme mesh/force 0.966 Step Time 25040000 50080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39158e+03 2.44484e+04 1.78769e+04 1.92640e+02 3.40559e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64494e+04 -2.09087e+03 -2.59218e+05 6.47873e+02 -1.43896e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59379e+04 -8.79583e+04 8.66652e+05 2.99412e+02 -9.48996e+01 Constr. rmsd 3.24994e-06 DD step 25040999 vol min/aver 0.304 load imb.: force 23.1% pme mesh/force 1.019 Step Time 25041000 50082.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24090e+03 2.42326e+04 1.78723e+04 2.05443e+02 3.45262e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62102e+04 -2.70778e+03 -2.58133e+05 6.57302e+02 -1.43969e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58682e+04 -8.81008e+04 8.66572e+05 2.99039e+02 -7.02285e+01 Constr. rmsd 3.06993e-06 DD step 25041999 vol min/aver 0.347 load imb.: force 10.1% pme mesh/force 1.080 Step Time 25042000 50084.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69075e+03 2.43502e+04 1.79010e+04 1.45542e+02 3.56503e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64417e+04 -2.57620e+03 -2.58479e+05 6.25182e+02 -1.43335e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50369e+04 -8.82985e+04 8.66793e+05 2.94589e+02 -1.17648e+02 Constr. rmsd 3.05785e-06 DD step 25042999 vol min/aver 0.349 load imb.: force 10.7% pme mesh/force 1.086 Step Time 25043000 50086.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68780e+03 2.44753e+04 1.78830e+04 1.79720e+02 3.40665e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62339e+04 -2.32945e+03 -2.58720e+05 6.69111e+02 -1.43514e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51147e+04 -8.83990e+04 8.66895e+05 2.95006e+02 1.45590e+02 Constr. rmsd 2.97915e-06 DD step 25043999 vol min/aver 0.308 load imb.: force 19.9% pme mesh/force 1.031 Step Time 25044000 50088.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59935e+03 2.43595e+04 1.79225e+04 1.93388e+02 3.40524e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62520e+04 -1.92031e+03 -2.59333e+05 6.29458e+02 -1.43892e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49491e+04 -8.89424e+04 8.67009e+05 2.94119e+02 2.41864e+02 Constr. rmsd 3.01738e-06 DD step 25044999 vol min/aver 0.338 load imb.: force 11.1% pme mesh/force 1.068 Step Time 25045000 50090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61059e+03 2.42298e+04 1.78004e+04 1.99033e+02 3.28114e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60574e+04 -2.05397e+03 -2.58893e+05 6.16611e+02 -1.44152e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50307e+04 -8.91214e+04 8.66923e+05 2.94556e+02 -1.01359e+02 Constr. rmsd 2.90489e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 25045999 vol min/aver 0.308! load imb.: force 23.8% pme mesh/force 0.996 Step Time 25046000 50092.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50788e+03 2.41835e+04 1.77672e+04 1.72703e+02 3.37766e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63279e+04 -2.73046e+03 -2.59195e+05 5.86780e+02 -1.45002e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54318e+04 -8.95699e+04 8.67003e+05 2.96703e+02 -7.20494e+01 Constr. rmsd 3.03605e-06 DD step 25046999 vol min/aver 0.305 load imb.: force 22.1% pme mesh/force 1.010 Step Time 25047000 50094.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59798e+03 2.46539e+04 1.77300e+04 1.79972e+02 3.36837e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63919e+04 -2.46707e+03 -2.59110e+05 6.71915e+02 -1.43983e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63779e+04 -8.76050e+04 8.67023e+05 3.01767e+02 -4.40511e+02 Constr. rmsd 2.88740e-06 DD step 25047999 vol min/aver 0.328 load imb.: force 26.9% pme mesh/force 0.970 Step Time 25048000 50096.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37227e+03 2.42617e+04 1.79192e+04 1.63098e+02 3.46119e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64311e+04 -2.83445e+03 -2.58503e+05 6.37291e+02 -1.44092e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56631e+04 -8.84287e+04 8.67096e+05 2.97941e+02 -2.69605e+01 Constr. rmsd 3.03885e-06 DD step 25048999 vol min/aver 0.317 load imb.: force 25.6% pme mesh/force 1.045 Step Time 25049000 50098.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45482e+03 2.40987e+04 1.79342e+04 2.14597e+02 3.40836e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62778e+04 -2.58134e+03 -2.58667e+05 5.91313e+02 -1.44268e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56743e+04 -8.85940e+04 8.67237e+05 2.98001e+02 -5.25256e+00 Constr. rmsd 3.02135e-06 DD step 25049999 vol min/aver 0.324 load imb.: force 21.5% pme mesh/force 0.982 Step Time 25050000 50100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44847e+03 2.43730e+04 1.78925e+04 1.72517e+02 3.52101e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63001e+04 -2.00360e+03 -2.59129e+05 5.95139e+02 -1.43830e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58154e+04 -8.80148e+04 8.67291e+05 2.98756e+02 3.91074e+02 Constr. rmsd 3.05221e-06 DD step 25050999 vol min/aver 0.298 load imb.: force 16.9% pme mesh/force 1.056 Step Time 25051000 50102.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44750e+03 2.45042e+04 1.78356e+04 2.15568e+02 3.33301e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61891e+04 -2.39110e+03 -2.58732e+05 6.14170e+02 -1.43984e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53234e+04 -8.86605e+04 8.67190e+05 2.96123e+02 1.17705e+02 Constr. rmsd 2.97863e-06 DD step 25051999 vol min/aver 0.346 load imb.: force 18.2% pme mesh/force 1.052 Step Time 25052000 50104.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55309e+03 2.46231e+04 1.78940e+04 1.97650e+02 3.47681e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62285e+04 -2.60168e+03 -2.58777e+05 5.94153e+02 -1.43811e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53587e+04 -8.84526e+04 8.67257e+05 2.96312e+02 -1.22959e+02 Constr. rmsd 2.94193e-06 DD step 25052999 vol min/aver 0.357 load imb.: force 16.7% pme mesh/force 1.065 Step Time 25053000 50106.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63371e+03 2.44579e+04 1.79283e+04 1.82333e+02 3.33299e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58847e+04 -1.89127e+03 -2.59447e+05 5.79364e+02 -1.44339e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51179e+04 -8.92215e+04 8.67355e+05 2.95023e+02 5.20960e+00 Constr. rmsd 3.06823e-06 DD step 25053999 vol min/aver 0.337 load imb.: force 15.2% pme mesh/force 1.038 Step Time 25054000 50108.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49552e+03 2.47919e+04 1.78353e+04 1.89181e+02 3.47238e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60844e+04 -2.46890e+03 -2.58656e+05 6.37180e+02 -1.43619e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57575e+04 -8.78610e+04 8.67538e+05 2.98446e+02 -1.38812e+00 Constr. rmsd 3.08346e-06 DD step 25054999 vol min/aver 0.327 load imb.: force 16.4% pme mesh/force 1.051 Step Time 25055000 50110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50062e+03 2.45766e+04 1.77562e+04 1.76725e+02 3.34371e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60705e+04 -2.17706e+03 -2.60060e+05 6.20979e+02 -1.45191e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53157e+04 -8.98757e+04 8.67479e+05 2.96081e+02 -2.36445e+02 Constr. rmsd 2.97895e-06 DD step 25055999 vol min/aver 0.320 load imb.: force 27.1% pme mesh/force 0.998 Step Time 25056000 50112.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32060e+03 2.43231e+04 1.79882e+04 1.83707e+02 3.47266e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60833e+04 -1.82824e+03 -2.59815e+05 6.17108e+02 -1.44655e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56172e+04 -8.90375e+04 8.67488e+05 2.97695e+02 5.93522e+02 Constr. rmsd 3.08010e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25056999 vol min/aver 0.310! load imb.: force 20.8% pme mesh/force 1.018 Step Time 25057000 50114.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57517e+03 2.40946e+04 1.79099e+04 2.13058e+02 3.45838e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66111e+04 -2.12091e+03 -2.60136e+05 5.96012e+02 -1.44799e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53444e+04 -8.94542e+04 8.67594e+05 2.96235e+02 -2.12163e+02 Constr. rmsd 2.99965e-06 DD step 25057999 vol min/aver 0.330 load imb.: force 21.6% pme mesh/force 0.993 Step Time 25058000 50116.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55569e+03 2.41970e+04 1.79734e+04 2.18905e+02 3.47434e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62997e+04 -2.43359e+03 -2.59661e+05 6.35149e+02 -1.44740e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47432e+04 -8.99970e+04 8.67686e+05 2.93017e+02 5.58650e+01 Constr. rmsd 2.97854e-06 DD step 25058999 vol min/aver 0.334 load imb.: force 15.2% pme mesh/force 1.068 Step Time 25059000 50118.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47595e+03 2.39540e+04 1.79142e+04 1.44931e+02 3.39530e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62310e+04 -2.64718e+03 -2.58887e+05 6.44098e+02 -1.44775e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47688e+04 -9.00061e+04 8.67563e+05 2.93154e+02 2.45899e+02 Constr. rmsd 2.98197e-06 DD step 25059999 vol min/aver 0.317 load imb.: force 18.3% pme mesh/force 1.025 Step Time 25060000 50120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47263e+03 2.41330e+04 1.80048e+04 1.80717e+02 3.35490e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60817e+04 -2.45575e+03 -2.59725e+05 5.81601e+02 -1.45372e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52046e+04 -9.01672e+04 8.67593e+05 2.95487e+02 8.84986e+01 Constr. rmsd 2.98523e-06 DD step 25060999 vol min/aver 0.346 load imb.: force 10.2% pme mesh/force 1.081 Step Time 25061000 50122.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43296e+03 2.43775e+04 1.78850e+04 1.79374e+02 3.37962e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60531e+04 -2.10190e+03 -2.59319e+05 6.52789e+02 -1.44461e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49780e+04 -8.94826e+04 8.67622e+05 2.94274e+02 5.12740e+02 Constr. rmsd 2.88360e-06 DD step 25061999 vol min/aver 0.369 load imb.: force 17.0% pme mesh/force 1.056 Step Time 25062000 50124.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60587e+03 2.42175e+04 1.79504e+04 1.96154e+02 3.42747e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62080e+04 -2.47159e+03 -2.58920e+05 6.19440e+02 -1.44167e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59559e+04 -8.82112e+04 8.67638e+05 2.99508e+02 -2.92820e+02 Constr. rmsd 3.03938e-06 DD step 25062999 vol min/aver 0.363 load imb.: force 11.4% pme mesh/force 1.073 Step Time 25063000 50126.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53696e+03 2.40850e+04 1.78680e+04 1.79287e+02 3.31253e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59768e+04 -2.71443e+03 -2.57989e+05 6.37105e+02 -1.44107e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55720e+04 -8.85354e+04 8.67684e+05 2.97453e+02 1.11957e+02 Constr. rmsd 3.04518e-06 DD step 25063999 vol min/aver 0.358 load imb.: force 17.8% pme mesh/force 1.031 Step Time 25064000 50128.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38488e+03 2.45986e+04 1.79963e+04 1.63171e+02 3.47857e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59093e+04 -2.99168e+03 -2.58397e+05 6.28211e+02 -1.44230e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52542e+04 -8.89760e+04 8.67666e+05 2.95752e+02 -3.42120e+02 Constr. rmsd 3.04006e-06 DD step 25064999 vol min/aver 0.335 load imb.: force 19.2% pme mesh/force 1.018 Step Time 25065000 50130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50802e+03 2.38311e+04 1.80788e+04 1.87624e+02 3.51525e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60692e+04 -2.35252e+03 -2.59106e+05 6.74497e+02 -1.44594e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47598e+04 -8.98345e+04 8.67677e+05 2.93106e+02 2.70619e+02 Constr. rmsd 2.84812e-06 DD step 25065999 vol min/aver 0.310 load imb.: force 37.9% pme mesh/force 0.970 Step Time 25066000 50132.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55660e+03 2.45265e+04 1.78612e+04 1.90488e+02 3.39937e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57411e+04 -2.74012e+03 -2.58014e+05 6.60917e+02 -1.43818e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58167e+04 -8.80017e+04 8.67749e+05 2.98763e+02 -9.27045e+01 Constr. rmsd 2.93530e-06 DD step 25066999 vol min/aver 0.304 load imb.: force 25.6% pme mesh/force 1.010 Step Time 25067000 50134.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52931e+03 2.41452e+04 1.80018e+04 1.73508e+02 3.46965e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60885e+04 -1.82703e+03 -2.59233e+05 6.71648e+02 -1.43981e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43429e+04 -8.96379e+04 8.67734e+05 2.90875e+02 4.43641e+01 Constr. rmsd 2.88760e-06 DD step 25067999 vol min/aver 0.358 load imb.: force 17.0% pme mesh/force 1.089 Step Time 25068000 50136.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61651e+03 2.41784e+04 1.78056e+04 2.06485e+02 3.36059e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62700e+04 -2.33037e+03 -2.59094e+05 6.75841e+02 -1.44311e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54609e+04 -8.88502e+04 8.67700e+05 2.96859e+02 -6.39502e+00 Constr. rmsd 3.02882e-06 DD step 25068999 vol min/aver 0.313 load imb.: force 13.0% pme mesh/force 1.072 Step Time 25069000 50138.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39734e+03 2.42765e+04 1.79646e+04 2.16490e+02 3.47300e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62848e+04 -2.14018e+03 -2.59468e+05 6.44411e+02 -1.44351e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51613e+04 -8.91900e+04 8.67896e+05 2.95255e+02 -1.05799e+02 Constr. rmsd 2.99693e-06 DD step 25069999 vol min/aver 0.328 load imb.: force 11.4% pme mesh/force 1.081 Step Time 25070000 50140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42311e+03 2.41047e+04 1.78966e+04 2.26678e+02 3.41565e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63214e+04 -2.20958e+03 -2.59593e+05 6.46346e+02 -1.44769e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56501e+04 -8.91186e+04 8.67855e+05 2.97871e+02 -3.05771e+01 Constr. rmsd 2.92098e-06 DD step 25070999 vol min/aver 0.345 load imb.: force 14.5% pme mesh/force 1.115 Step Time 25071000 50142.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39536e+03 2.46304e+04 1.80343e+04 1.76863e+02 3.44938e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63395e+04 -1.77763e+03 -2.59256e+05 5.75226e+02 -1.43433e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59494e+04 -8.74835e+04 8.67804e+05 2.99473e+02 2.84698e+02 Constr. rmsd 3.05592e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25071999 vol min/aver 0.337! load imb.: force 25.0% pme mesh/force 1.006 Step Time 25072000 50144.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64191e+03 2.41569e+04 1.81695e+04 1.68354e+02 3.54355e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66398e+04 -2.39251e+03 -2.58794e+05 6.45367e+02 -1.43221e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56961e+04 -8.75247e+04 8.67936e+05 2.98118e+02 1.48511e+02 Constr. rmsd 2.96885e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25072999 vol min/aver 0.321! load imb.: force 12.0% pme mesh/force 1.086 Step Time 25073000 50146.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51641e+03 2.46357e+04 1.79720e+04 2.14606e+02 3.45802e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65345e+04 -3.13431e+03 -2.58433e+05 6.19905e+02 -1.43617e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51581e+04 -8.84586e+04 8.68264e+05 2.95238e+02 4.10326e+01 Constr. rmsd 2.93050e-06 DD step 25073999 vol min/aver 0.329 load imb.: force 18.9% pme mesh/force 0.999 Step Time 25074000 50148.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53848e+03 2.42308e+04 1.80695e+04 1.79009e+02 3.42507e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62273e+04 -3.02815e+03 -2.58748e+05 6.38628e+02 -1.44468e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54179e+04 -8.90499e+04 8.68279e+05 2.96628e+02 -1.82958e+02 Constr. rmsd 3.02654e-06 DD step 25074999 vol min/aver 0.318 load imb.: force 22.7% pme mesh/force 1.005 Step Time 25075000 50150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37966e+03 2.40770e+04 1.80735e+04 1.78141e+02 3.35344e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62043e+04 -2.54293e+03 -2.59140e+05 5.77576e+02 -1.44840e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50346e+04 -8.98050e+04 8.68130e+05 2.94577e+02 -2.82732e+02 Constr. rmsd 2.96036e-06 DD step 25075999 vol min/aver 0.357 load imb.: force 22.3% pme mesh/force 1.048 Step Time 25076000 50152.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55527e+03 2.41914e+04 1.78143e+04 1.69302e+02 3.49971e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62874e+04 -2.55771e+03 -2.58902e+05 6.34227e+02 -1.44308e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48902e+04 -8.94181e+04 8.68130e+05 2.93804e+02 4.20617e+02 Constr. rmsd 2.93945e-06 DD step 25076999 vol min/aver 0.351 load imb.: force 19.5% pme mesh/force 1.045 Step Time 25077000 50154.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44224e+03 2.45126e+04 1.77483e+04 2.50746e+02 3.37367e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61080e+04 -1.61906e+03 -2.60395e+05 6.00512e+02 -1.44978e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50480e+04 -8.99304e+04 8.68278e+05 2.94648e+02 3.20104e+02 Constr. rmsd 2.94100e-06 DD step 25077999 vol min/aver 0.286 load imb.: force 25.3% pme mesh/force 0.996 Step Time 25078000 50156.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61073e+03 2.40724e+04 1.80038e+04 1.52720e+02 3.44416e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61303e+04 -1.79910e+03 -2.60127e+05 6.36252e+02 -1.44876e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52847e+04 -8.95912e+04 8.68317e+05 2.95916e+02 3.40150e+02 Constr. rmsd 2.86104e-06 DD step 25078999 vol min/aver 0.347 load imb.: force 12.4% pme mesh/force 1.053 Step Time 25079000 50158.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69974e+03 2.42037e+04 1.79366e+04 2.04944e+02 3.38468e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61778e+04 -2.96097e+03 -2.58613e+05 6.33651e+02 -1.44333e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49949e+04 -8.93382e+04 8.68368e+05 2.94364e+02 -3.64573e+02 Constr. rmsd 3.00788e-06 DD step 25079999 vol min/aver 0.328 load imb.: force 24.1% pme mesh/force 0.977 Step Time 25080000 50160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53513e+03 2.40193e+04 1.80176e+04 1.57803e+02 3.58645e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62245e+04 -2.63094e+03 -2.58596e+05 6.09082e+02 -1.44077e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48276e+04 -8.92496e+04 8.68459e+05 2.93469e+02 -8.97804e+01 Constr. rmsd 2.96137e-06 DD step 25080999 vol min/aver 0.334 load imb.: force 16.7% pme mesh/force 1.051 Step Time 25081000 50162.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45025e+03 2.45149e+04 1.78166e+04 1.88159e+02 3.37939e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59301e+04 -2.29247e+03 -2.59150e+05 6.04725e+02 -1.44558e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46341e+04 -8.99243e+04 8.68623e+05 2.92433e+02 1.00619e+02 Constr. rmsd 2.99418e-06 DD step 25081999 vol min/aver 0.356 load imb.: force 12.3% pme mesh/force 1.094 Step Time 25082000 50164.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41261e+03 2.44725e+04 1.79835e+04 1.86680e+02 3.40228e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60056e+04 -3.16118e+03 -2.58280e+05 5.70591e+02 -1.44407e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45188e+04 -8.98886e+04 8.68702e+05 2.91816e+02 5.14390e+01 Constr. rmsd 2.91328e-06 DD step 25082999 vol min/aver 0.341 load imb.: force 15.9% pme mesh/force 1.030 Step Time 25083000 50166.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44649e+03 2.41587e+04 1.80688e+04 1.84137e+02 3.43344e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60395e+04 -1.68783e+03 -2.60017e+05 6.12069e+02 -1.44762e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58762e+04 -8.88855e+04 8.68641e+05 2.99082e+02 -2.88710e+02 Constr. rmsd 2.99741e-06 DD step 25083999 vol min/aver 0.342 load imb.: force 13.4% pme mesh/force 1.047 Step Time 25084000 50168.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51918e+03 2.41419e+04 1.77660e+04 2.03145e+02 3.27621e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60221e+04 -1.62908e+03 -2.59546e+05 6.17329e+02 -1.44629e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55457e+04 -8.90831e+04 8.68640e+05 2.97313e+02 3.43480e+01 Constr. rmsd 3.03420e-06 DD step 25084999 vol min/aver 0.278 load imb.: force 20.7% pme mesh/force 1.064 Step Time 25085000 50170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69030e+03 2.42327e+04 1.79201e+04 1.75455e+02 3.40250e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60055e+04 -2.21715e+03 -2.58720e+05 6.15167e+02 -1.43895e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54149e+04 -8.84803e+04 8.68739e+05 2.96612e+02 1.25445e+02 Constr. rmsd 3.10936e-06 DD step 25085999 vol min/aver 0.212 load imb.: force 18.6% pme mesh/force 1.039 Step Time 25086000 50172.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68005e+03 2.43342e+04 1.80555e+04 1.76455e+02 3.37184e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57233e+04 -1.63106e+03 -2.59498e+05 6.13634e+02 -1.44174e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49043e+04 -8.92699e+04 8.68817e+05 2.93879e+02 1.67152e+02 Constr. rmsd 2.88647e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 25086999 vol min/aver 0.319! load imb.: force 14.3% pme mesh/force 1.097 Step Time 25087000 50174.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65074e+03 2.45322e+04 1.77683e+04 2.07218e+02 3.37006e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59014e+04 -2.56281e+03 -2.57950e+05 6.59908e+02 -1.43423e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46581e+04 -8.87645e+04 8.68702e+05 2.92562e+02 -5.08978e+02 Constr. rmsd 3.02785e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25087999 vol min/aver 0.343! load imb.: force 15.8% pme mesh/force 1.116 Step Time 25088000 50176.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67190e+03 2.44299e+04 1.77632e+04 1.64410e+02 3.36493e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57453e+04 -2.41505e+03 -2.58780e+05 6.49358e+02 -1.44406e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57853e+04 -8.86210e+04 8.68663e+05 2.98595e+02 -2.65306e+02 Constr. rmsd 3.05269e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25088999 vol min/aver 0.318! load imb.: force 10.3% pme mesh/force 1.080 Step Time 25089000 50178.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50569e+03 2.41932e+04 1.79099e+04 1.66133e+02 3.51911e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61294e+04 -2.07242e+03 -2.59341e+05 6.19752e+02 -1.44370e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53650e+04 -8.90049e+04 8.68801e+05 2.96345e+02 -1.71972e+02 Constr. rmsd 2.89277e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25089999 vol min/aver 0.336! load imb.: force 10.3% pme mesh/force 1.098 Step Time 25090000 50180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59517e+03 2.42095e+04 1.78100e+04 2.03709e+02 3.52335e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59105e+04 -2.01216e+03 -2.58860e+05 5.92734e+02 -1.44027e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61070e+04 -8.79204e+04 8.68824e+05 3.00317e+02 6.39484e+02 Constr. rmsd 3.01510e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25090999 vol min/aver 0.315! load imb.: force 11.0% pme mesh/force 1.090 Step Time 25091000 50182.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47099e+03 2.44793e+04 1.78862e+04 1.62615e+02 3.45784e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60887e+04 -2.16197e+03 -2.58344e+05 5.92611e+02 -1.43368e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55879e+04 -8.77796e+04 8.68812e+05 2.97539e+02 -1.15138e+02 Constr. rmsd 2.89928e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25091999 vol min/aver 0.337! load imb.: force 22.0% pme mesh/force 0.983 Step Time 25092000 50184.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57942e+03 2.43198e+04 1.78202e+04 1.76488e+02 3.36064e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61412e+04 -2.58874e+03 -2.58127e+05 6.58071e+02 -1.43660e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51985e+04 -8.84613e+04 8.68857e+05 2.95454e+02 -3.32723e+01 Constr. rmsd 3.03330e-06 DD step 25092999 vol min/aver 0.314 load imb.: force 15.8% pme mesh/force 1.067 Step Time 25093000 50186.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59748e+03 2.42641e+04 1.79708e+04 1.71545e+02 3.47603e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61759e+04 -1.31898e+03 -2.59778e+05 6.44214e+02 -1.43797e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59069e+04 -8.78901e+04 8.68848e+05 2.99246e+02 5.51443e+02 Constr. rmsd 3.08677e-06 DD step 25093999 vol min/aver 0.308 load imb.: force 15.0% pme mesh/force 1.085 Step Time 25094000 50188.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48451e+03 2.52281e+04 1.80736e+04 2.23559e+02 3.39538e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60401e+04 -2.29217e+03 -2.58538e+05 6.53245e+02 -1.42732e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53991e+04 -8.73329e+04 8.69012e+05 2.96528e+02 -5.55871e+01 Constr. rmsd 2.87462e-06 DD step 25094999 vol min/aver 0.330 load imb.: force 10.7% pme mesh/force 1.103 Step Time 25095000 50190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52224e+03 2.45126e+04 1.79319e+04 2.02230e+02 3.34292e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59445e+04 -2.33732e+03 -2.58524e+05 6.83290e+02 -1.43722e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48088e+04 -8.89128e+04 8.68978e+05 2.93368e+02 -5.76811e+02 Constr. rmsd 2.95467e-06 DD step 25095999 vol min/aver 0.330 load imb.: force 16.7% pme mesh/force 1.119 Step Time 25096000 50192.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57731e+03 2.47245e+04 1.78205e+04 2.02335e+02 3.30900e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60483e+04 -1.95168e+03 -2.58594e+05 6.23931e+02 -1.43240e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57129e+04 -8.75267e+04 8.68984e+05 2.98207e+02 -1.21529e+02 Constr. rmsd 3.08590e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 25096999 vol min/aver 0.322! load imb.: force 23.2% pme mesh/force 1.000 Step Time 25097000 50194.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67018e+03 2.43730e+04 1.77956e+04 1.98973e+02 3.36610e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61943e+04 -2.36380e+03 -2.58409e+05 6.22894e+02 -1.43552e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50455e+04 -8.85063e+04 8.69023e+05 2.94635e+02 -1.98769e+02 Constr. rmsd 3.07782e-06 DD step 25097999 vol min/aver 0.341 load imb.: force 14.8% pme mesh/force 1.097 Step Time 25098000 50196.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45497e+03 2.46329e+04 1.78082e+04 1.79025e+02 3.49297e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62918e+04 -2.21054e+03 -2.59541e+05 6.10503e+02 -1.44281e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44397e+04 -8.98412e+04 8.69044e+05 2.91392e+02 1.66847e+02 Constr. rmsd 2.79508e-06 DD step 25098999 vol min/aver 0.363 load imb.: force 15.1% pme mesh/force 1.072 Step Time 25099000 50198.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35360e+03 2.41374e+04 1.78483e+04 1.66357e+02 3.41440e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66300e+04 -2.10274e+03 -2.59889e+05 6.28858e+02 -1.44812e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48479e+04 -8.99644e+04 8.69114e+05 2.93578e+02 1.97600e+02 Constr. rmsd 3.00829e-06 DD step 25099999 vol min/aver 0.346 load imb.: force 9.8% pme mesh/force 1.089 Step Time 25100000 50200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29528e+03 2.43926e+04 1.78048e+04 1.87183e+02 3.43758e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63121e+04 -1.73842e+03 -2.59189e+05 6.28237e+02 -1.43870e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49783e+04 -8.88913e+04 8.69155e+05 2.94275e+02 4.31930e+02 Constr. rmsd 2.90323e-06 DD step 25100999 vol min/aver 0.341 load imb.: force 17.1% pme mesh/force 1.037 Step Time 25101000 50202.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45269e+03 2.45540e+04 1.79043e+04 1.93648e+02 3.34618e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62211e+04 -2.28032e+03 -2.58872e+05 6.46874e+02 -1.43834e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53682e+04 -8.84657e+04 8.69240e+05 2.96362e+02 1.28591e+01 Constr. rmsd 2.98161e-06 DD step 25101999 vol min/aver 0.365 load imb.: force 14.3% pme mesh/force 1.097 Step Time 25102000 50204.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45417e+03 2.41960e+04 1.78007e+04 1.67873e+02 3.36241e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60505e+04 -2.41020e+03 -2.58521e+05 5.95344e+02 -1.44305e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56356e+04 -8.86690e+04 8.69174e+05 2.97794e+02 1.53137e+02 Constr. rmsd 2.97261e-06 DD step 25102999 vol min/aver 0.338 load imb.: force 9.0% pme mesh/force 1.087 Step Time 25103000 50206.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46685e+03 2.48242e+04 1.78816e+04 1.95234e+02 3.44650e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60374e+04 -2.61188e+03 -2.58376e+05 6.44642e+02 -1.43491e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57161e+04 -8.77753e+04 8.69113e+05 2.98225e+02 1.88392e+02 Constr. rmsd 3.08747e-06 DD step 25103999 vol min/aver 0.356 load imb.: force 11.6% pme mesh/force 1.117 Step Time 25104000 50208.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65982e+03 2.45585e+04 1.80462e+04 1.62049e+02 3.36510e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60597e+04 -2.14484e+03 -2.59186e+05 6.25035e+02 -1.43854e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55087e+04 -8.83458e+04 8.69229e+05 2.97114e+02 -1.26601e+02 Constr. rmsd 3.03030e-06 DD step 25104999 vol min/aver 0.342 load imb.: force 8.6% pme mesh/force 1.158 Step Time 25105000 50210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44740e+03 2.45127e+04 1.79542e+04 1.79773e+02 3.47717e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61966e+04 -2.90318e+03 -2.58402e+05 6.48250e+02 -1.43889e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59563e+04 -8.79325e+04 8.69181e+05 2.99510e+02 -8.04207e+01 Constr. rmsd 3.09888e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25105999 vol min/aver 0.323! load imb.: force 13.1% pme mesh/force 1.080 Step Time 25106000 50212.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47500e+03 2.42968e+04 1.79997e+04 1.86155e+02 3.43372e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60810e+04 -1.75941e+03 -2.59210e+05 6.20281e+02 -1.43877e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55484e+04 -8.83281e+04 8.69262e+05 2.97327e+02 8.82392e+01 Constr. rmsd 3.16527e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 25106999 vol min/aver 0.327! load imb.: force 9.6% pme mesh/force 1.091 Step Time 25107000 50214.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72054e+03 2.44052e+04 1.79849e+04 1.75295e+02 3.38404e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61777e+04 -1.82848e+03 -2.59818e+05 6.08895e+02 -1.44190e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49608e+04 -8.92289e+04 8.69471e+05 2.94182e+02 1.92894e+02 Constr. rmsd 2.92291e-06 DD step 25107999 vol min/aver 0.317 load imb.: force 10.0% pme mesh/force 1.102 Step Time 25108000 50216.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46653e+03 2.41405e+04 1.77477e+04 1.64247e+02 3.33835e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60265e+04 -2.03520e+03 -2.58909e+05 6.34146e+02 -1.44426e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50736e+04 -8.93522e+04 8.69408e+05 2.94785e+02 -1.84800e+02 Constr. rmsd 2.93925e-06 DD step 25108999 vol min/aver 0.309 load imb.: force 12.8% pme mesh/force 1.098 Step Time 25109000 50218.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50525e+03 2.38940e+04 1.78237e+04 2.06713e+02 3.43690e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62435e+04 -2.50535e+03 -2.59211e+05 5.92866e+02 -1.45013e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52316e+04 -8.97816e+04 8.69425e+05 2.95631e+02 -8.02890e+01 Constr. rmsd 2.93560e-06 DD step 25109999 vol min/aver 0.301 load imb.: force 8.6% pme mesh/force 1.113 Step Time 25110000 50220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56362e+03 2.43578e+04 1.79578e+04 1.80098e+02 3.44942e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62366e+04 -1.74180e+03 -2.59027e+05 6.07849e+02 -1.43416e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53654e+04 -8.80505e+04 8.69304e+05 2.96347e+02 -2.34763e+02 Constr. rmsd 3.01184e-06 DD step 25110999 vol min/aver 0.295 load imb.: force 9.6% pme mesh/force 1.109 Step Time 25111000 50222.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47558e+03 2.44032e+04 1.79275e+04 1.90441e+02 3.40260e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63084e+04 -2.15104e+03 -2.59444e+05 6.69223e+02 -1.44218e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54304e+04 -8.87875e+04 8.69477e+05 2.96695e+02 -1.03287e+02 Constr. rmsd 2.96273e-06 DD step 25111999 vol min/aver 0.324 load imb.: force 11.5% pme mesh/force 1.099 Step Time 25112000 50224.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49590e+03 2.45059e+04 1.78875e+04 1.93043e+02 3.36266e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61071e+04 -2.64006e+03 -2.57967e+05 6.20789e+02 -1.43434e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50930e+04 -8.83410e+04 8.69386e+05 2.94889e+02 -7.09271e+02 Constr. rmsd 3.01504e-06 DD step 25112999 vol min/aver 0.310 load imb.: force 15.8% pme mesh/force 1.074 Step Time 25113000 50226.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59626e+03 2.43644e+04 1.77154e+04 1.69620e+02 3.37406e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62264e+04 -1.04848e+03 -2.59875e+05 5.97408e+02 -1.43880e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58651e+04 -8.80150e+04 8.69422e+05 2.99022e+02 -1.98995e+01 Constr. rmsd 3.09891e-06 DD step 25113999 vol min/aver 0.296 load imb.: force 7.6% pme mesh/force 1.106 Step Time 25114000 50228.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52824e+03 2.43340e+04 1.78204e+04 2.36258e+02 3.52102e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62424e+04 -2.15255e+03 -2.59058e+05 6.34126e+02 -1.43894e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56684e+04 -8.82257e+04 8.69503e+05 2.97969e+02 -4.28517e+01 Constr. rmsd 3.13441e-06 DD step 25114999 vol min/aver 0.312 load imb.: force 9.3% pme mesh/force 1.123 Step Time 25115000 50230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45754e+03 2.43755e+04 1.79350e+04 1.84964e+02 3.47672e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62510e+04 -2.60819e+03 -2.58323e+05 6.34916e+02 -1.43615e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54311e+04 -8.81842e+04 8.69424e+05 2.96699e+02 1.54115e+02 Constr. rmsd 3.00220e-06 DD step 25115999 vol min/aver 0.311 load imb.: force 9.9% pme mesh/force 1.091 Step Time 25116000 50232.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36646e+03 2.41722e+04 1.78277e+04 1.95641e+02 3.39194e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58626e+04 -1.97778e+03 -2.59211e+05 6.74513e+02 -1.44698e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54637e+04 -8.92341e+04 8.69527e+05 2.96874e+02 2.43556e+02 Constr. rmsd 2.98293e-06 DD step 25116999 vol min/aver 0.296 load imb.: force 12.5% pme mesh/force 1.098 Step Time 25117000 50234.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54639e+03 2.43963e+04 1.79481e+04 1.60076e+02 3.42752e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62587e+04 -1.95611e+03 -2.59376e+05 6.79411e+02 -1.43915e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52711e+04 -8.86441e+04 8.69572e+05 2.95843e+02 4.11371e+01 Constr. rmsd 3.03029e-06 DD step 25117999 vol min/aver 0.298 load imb.: force 13.5% pme mesh/force 1.084 Step Time 25118000 50236.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.74070e+03 2.41893e+04 1.79189e+04 2.35290e+02 3.42910e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62562e+04 -2.15084e+03 -2.59121e+05 6.10717e+02 -1.43892e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50974e+04 -8.87944e+04 8.69756e+05 2.94913e+02 -2.39250e+02 Constr. rmsd 2.87036e-06 DD step 25118999 vol min/aver 0.308 load imb.: force 11.7% pme mesh/force 1.104 Step Time 25119000 50238.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57753e+03 2.42533e+04 1.78262e+04 1.94988e+02 3.30712e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62688e+04 -2.48049e+03 -2.58562e+05 6.23498e+02 -1.43991e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50711e+04 -8.89196e+04 8.69786e+05 2.94772e+02 -2.94421e+02 Constr. rmsd 3.24439e-06 DD step 25119999 vol min/aver 0.334 load imb.: force 8.6% pme mesh/force 1.049 Step Time 25120000 50240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64711e+03 2.42155e+04 1.78948e+04 1.72260e+02 3.39175e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60705e+04 -2.55384e+03 -2.58772e+05 6.10524e+02 -1.44324e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58624e+04 -8.84615e+04 8.69785e+05 2.99008e+02 -4.95432e+02 Constr. rmsd 3.10744e-06 DD step 25120999 vol min/aver 0.326 load imb.: force 10.0% pme mesh/force 1.141 Step Time 25121000 50242.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45725e+03 2.43039e+04 1.80331e+04 2.02208e+02 3.49887e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61955e+04 -2.82890e+03 -2.58153e+05 5.92435e+02 -1.43699e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54233e+04 -8.82757e+04 8.69868e+05 2.96657e+02 -4.13701e+02 Constr. rmsd 3.04658e-06 DD step 25121999 vol min/aver 0.333 load imb.: force 9.4% pme mesh/force 1.098 Step Time 25122000 50244.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54358e+03 2.41738e+04 1.78462e+04 1.55401e+02 3.34230e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61792e+04 -2.08023e+03 -2.58968e+05 6.23419e+02 -1.44185e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54036e+04 -8.87810e+04 8.69867e+05 2.96552e+02 -5.65503e+02 Constr. rmsd 3.05137e-06 DD step 25122999 vol min/aver 0.344 load imb.: force 9.4% pme mesh/force 1.064 Step Time 25123000 50246.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46806e+03 2.43446e+04 1.78422e+04 1.72080e+02 3.52297e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63705e+04 -2.11514e+03 -2.59215e+05 6.08347e+02 -1.44001e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46192e+04 -8.93823e+04 8.69991e+05 2.92353e+02 5.15554e+02 Constr. rmsd 2.91813e-06 DD step 25123999 vol min/aver 0.350 load imb.: force 8.3% pme mesh/force 1.097 Step Time 25124000 50248.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49002e+03 2.40849e+04 1.81466e+04 1.80000e+02 3.45534e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63755e+04 -2.27729e+03 -2.58641e+05 6.47268e+02 -1.43539e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50327e+04 -8.85059e+04 8.70090e+05 2.94567e+02 2.32865e+02 Constr. rmsd 2.95074e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25124999 vol min/aver 0.313! load imb.: force 10.2% pme mesh/force 1.115 Step Time 25125000 50250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47236e+03 2.42919e+04 1.78409e+04 2.17521e+02 3.42960e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63913e+04 -2.49634e+03 -2.58873e+05 5.79117e+02 -1.44147e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56140e+04 -8.85331e+04 8.70189e+05 2.97678e+02 1.20212e+02 Constr. rmsd 3.07486e-06 DD step 25125999 vol min/aver 0.316 load imb.: force 11.5% pme mesh/force 1.070 Step Time 25126000 50252.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40443e+03 2.47150e+04 1.79549e+04 1.97843e+02 3.39960e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64279e+04 -2.38922e+03 -2.59250e+05 6.04523e+02 -1.43935e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.65187e+04 -8.74167e+04 8.70264e+05 3.02521e+02 1.73430e+02 Constr. rmsd 3.00154e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25126999 vol min/aver 0.324! load imb.: force 8.2% pme mesh/force 1.066 Step Time 25127000 50254.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68922e+03 2.48054e+04 1.80308e+04 1.75933e+02 3.41356e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60352e+04 -2.58330e+03 -2.57931e+05 5.99296e+02 -1.42765e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50726e+04 -8.76925e+04 8.70242e+05 2.94780e+02 -1.15183e+02 Constr. rmsd 3.08981e-06 DD step 25127999 vol min/aver 0.340 load imb.: force 9.9% pme mesh/force 1.060 Step Time 25128000 50256.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36998e+03 2.46560e+04 1.80017e+04 1.69722e+02 3.55117e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60996e+04 -2.63166e+03 -2.58446e+05 6.02211e+02 -1.43627e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61031e+04 -8.75236e+04 8.70414e+05 3.00296e+02 3.58934e+02 Constr. rmsd 3.15923e-06 DD step 25128999 vol min/aver 0.360 load imb.: force 10.8% pme mesh/force 1.094 Step Time 25129000 50258.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54998e+03 2.43104e+04 1.79330e+04 1.98482e+02 3.35647e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60713e+04 -2.17475e+03 -2.58738e+05 5.98828e+02 -1.43894e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59658e+04 -8.79283e+04 8.70335e+05 2.99561e+02 7.33322e+01 Constr. rmsd 3.11555e-06 DD step 25129999 vol min/aver 0.326 load imb.: force 10.6% pme mesh/force 1.084 Step Time 25130000 50260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46450e+03 2.43327e+04 1.81766e+04 1.81899e+02 3.55839e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60189e+04 -1.89451e+03 -2.58586e+05 6.74579e+02 -1.43073e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55626e+04 -8.75101e+04 8.70261e+05 2.97403e+02 6.91376e+01 Constr. rmsd 2.89228e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25130999 vol min/aver 0.353! load imb.: force 13.7% pme mesh/force 1.092 Step Time 25131000 50262.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44731e+03 2.41474e+04 1.79511e+04 1.85579e+02 3.40811e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61476e+04 -2.31726e+03 -2.59037e+05 5.75671e+02 -1.44491e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51043e+04 -8.93869e+04 8.70376e+05 2.94950e+02 3.15141e+01 Constr. rmsd 3.03224e-06 DD step 25131999 vol min/aver 0.369 load imb.: force 10.0% pme mesh/force 1.102 Step Time 25132000 50264.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53072e+03 2.43818e+04 1.78854e+04 1.69246e+02 3.43736e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62884e+04 -2.41366e+03 -2.59059e+05 6.12955e+02 -1.44167e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52444e+04 -8.89221e+04 8.70538e+05 2.95700e+02 -4.14018e+02 Constr. rmsd 2.97264e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25132999 vol min/aver 0.370! load imb.: force 10.7% pme mesh/force 1.089 Step Time 25133000 50266.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48565e+03 2.46397e+04 1.79701e+04 1.79258e+02 3.42593e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60168e+04 -2.41959e+03 -2.58636e+05 6.49769e+02 -1.43689e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53602e+04 -8.83287e+04 8.70538e+05 2.96320e+02 2.32226e+02 Constr. rmsd 3.08719e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25133999 vol min/aver 0.371! load imb.: force 12.1% pme mesh/force 1.101 Step Time 25134000 50268.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53607e+03 2.41548e+04 1.79189e+04 1.70205e+02 3.44970e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62133e+04 -2.02571e+03 -2.58991e+05 6.19555e+02 -1.43954e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55125e+04 -8.84416e+04 8.70543e+05 2.97135e+02 5.26796e+02 Constr. rmsd 3.00874e-06 DD step 25134999 vol min/aver 0.368 load imb.: force 10.9% pme mesh/force 1.118 Step Time 25135000 50270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61751e+03 2.42697e+04 1.79336e+04 2.03303e+02 3.36412e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60389e+04 -2.25713e+03 -2.59700e+05 6.16349e+02 -1.44913e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52547e+04 -8.96587e+04 8.70606e+05 2.95755e+02 -2.82954e+02 Constr. rmsd 2.98071e-06 DD step 25135999 vol min/aver 0.350 load imb.: force 8.2% pme mesh/force 1.123 Step Time 25136000 50272.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58049e+03 2.43569e+04 1.78691e+04 1.96962e+02 3.45353e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63240e+04 -2.76223e+03 -2.57746e+05 6.42189e+02 -1.43085e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50792e+04 -8.80061e+04 8.70483e+05 2.94816e+02 -2.86424e+02 Constr. rmsd 3.07278e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25136999 vol min/aver 0.377! load imb.: force 9.6% pme mesh/force 1.069 Step Time 25137000 50274.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33263e+03 2.45178e+04 1.78645e+04 1.81774e+02 3.33348e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60078e+04 -2.22691e+03 -2.59231e+05 6.39763e+02 -1.44581e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58398e+04 -8.87409e+04 8.70551e+05 2.98886e+02 -2.46580e+02 Constr. rmsd 2.94452e-06 DD step 25137999 vol min/aver 0.356 load imb.: force 10.7% pme mesh/force 1.072 Step Time 25138000 50276.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49454e+03 2.42752e+04 1.78675e+04 1.98054e+02 3.42358e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61803e+04 -2.36295e+03 -2.59149e+05 6.16930e+02 -1.44456e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44653e+04 -8.99908e+04 8.70663e+05 2.91530e+02 -2.28720e+02 Constr. rmsd 2.97739e-06 DD step 25138999 vol min/aver 0.358 load imb.: force 11.2% pme mesh/force 1.077 Step Time 25139000 50278.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32616e+03 2.41231e+04 1.78947e+04 1.68273e+02 3.36334e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59395e+04 -2.08435e+03 -2.59151e+05 6.31312e+02 -1.44789e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54936e+04 -8.92952e+04 8.70528e+05 2.97034e+02 -8.64966e+01 Constr. rmsd 3.01061e-06 DD step 25139999 vol min/aver 0.339 load imb.: force 8.8% pme mesh/force 1.052 Step Time 25140000 50280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66627e+03 2.44566e+04 1.81818e+04 1.79526e+02 3.34356e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60178e+04 -2.42306e+03 -2.58868e+05 6.15327e+02 -1.43830e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51359e+04 -8.86943e+04 8.70668e+05 2.95119e+02 -3.87821e+02 Constr. rmsd 3.03980e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25140999 vol min/aver 0.340! load imb.: force 11.9% pme mesh/force 1.102 Step Time 25141000 50282.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48964e+03 2.40459e+04 1.79457e+04 1.72872e+02 3.53387e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63639e+04 -2.26711e+03 -2.59234e+05 6.56347e+02 -1.44293e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49086e+04 -8.93847e+04 8.70784e+05 2.93903e+02 6.99447e+01 Constr. rmsd 3.04089e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25141999 vol min/aver 0.366! load imb.: force 8.5% pme mesh/force 1.084 Step Time 25142000 50284.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49841e+03 2.41817e+04 1.79977e+04 2.15832e+02 3.47940e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60004e+04 -2.97319e+03 -2.58241e+05 6.70729e+02 -1.44170e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44897e+04 -8.96801e+04 8.70957e+05 2.91660e+02 1.74821e+02 Constr. rmsd 3.07636e-06 DD step 25142999 vol min/aver 0.353 load imb.: force 10.7% pme mesh/force 1.125 Step Time 25143000 50286.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66669e+03 2.44063e+04 1.78766e+04 2.01815e+02 3.41940e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60661e+04 -2.58147e+03 -2.58884e+05 6.16314e+02 -1.44213e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57832e+04 -8.84294e+04 8.70901e+05 2.98584e+02 -4.16774e+01 Constr. rmsd 3.08226e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25143999 vol min/aver 0.344! load imb.: force 9.7% pme mesh/force 1.093 Step Time 25144000 50288.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40259e+03 2.42123e+04 1.78735e+04 1.77727e+02 3.48064e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60342e+04 -1.85379e+03 -2.59715e+05 6.03446e+02 -1.44784e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53554e+04 -8.94291e+04 8.70841e+05 2.96294e+02 3.49457e+02 Constr. rmsd 3.04468e-06 DD step 25144999 vol min/aver 0.326 load imb.: force 11.3% pme mesh/force 1.053 Step Time 25145000 50290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40315e+03 2.43849e+04 1.79221e+04 1.92330e+02 3.37063e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59006e+04 -2.19783e+03 -2.59498e+05 6.45638e+02 -1.44876e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49341e+04 -8.99419e+04 8.70841e+05 2.94039e+02 -3.13539e+01 Constr. rmsd 2.95892e-06 DD step 25145999 vol min/aver 0.345 load imb.: force 11.5% pme mesh/force 1.047 Step Time 25146000 50292.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48950e+03 2.46720e+04 1.78620e+04 2.38293e+02 3.39605e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60214e+04 -2.22469e+03 -2.58979e+05 6.37099e+02 -1.43887e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55372e+04 -8.83500e+04 8.70848e+05 2.97267e+02 4.55826e+01 Constr. rmsd 3.13092e-06 DD step 25146999 vol min/aver 0.346 load imb.: force 11.4% pme mesh/force 1.045 Step Time 25147000 50294.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49037e+03 2.43850e+04 1.78781e+04 1.73354e+02 3.36071e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59264e+04 -1.56285e+03 -2.59741e+05 6.23022e+02 -1.44467e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55441e+04 -8.89224e+04 8.70854e+05 2.97304e+02 1.10089e+01 Constr. rmsd 3.17952e-06 DD step 25147999 vol min/aver 0.338 load imb.: force 10.9% pme mesh/force 1.098 Step Time 25148000 50296.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47448e+03 2.42676e+04 1.77320e+04 1.50184e+02 3.36535e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60523e+04 -2.30835e+03 -2.59003e+05 6.05794e+02 -1.44664e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53271e+04 -8.93369e+04 8.70996e+05 2.96142e+02 1.81946e+02 Constr. rmsd 2.95897e-06 DD step 25148999 vol min/aver 0.332 load imb.: force 8.8% pme mesh/force 1.053 Step Time 25149000 50298.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56734e+03 2.45194e+04 1.77077e+04 2.01597e+02 3.28389e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56175e+04 -2.60985e+03 -2.58390e+05 6.28902e+02 -1.44473e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49958e+04 -8.94776e+04 8.71168e+05 2.94369e+02 -7.90040e+01 Constr. rmsd 3.09776e-06 DD step 25149999 vol min/aver 0.363 load imb.: force 10.3% pme mesh/force 1.061 Step Time 25150000 50300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49778e+03 2.42818e+04 1.78554e+04 2.00561e+02 3.39030e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57479e+04 -2.34703e+03 -2.58935e+05 6.62041e+02 -1.44646e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53509e+04 -8.92956e+04 8.71306e+05 2.96270e+02 6.79998e+02 Constr. rmsd 2.97558e-06 DD step 25150999 vol min/aver 0.358 load imb.: force 12.3% pme mesh/force 1.108 Step Time 25151000 50302.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56075e+03 2.46519e+04 1.77806e+04 1.87279e+02 3.36897e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59170e+04 -2.10022e+03 -2.59226e+05 6.47444e+02 -1.44212e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57791e+04 -8.84326e+04 8.71345e+05 2.98562e+02 6.47684e+01 Constr. rmsd 2.97138e-06 DD step 25151999 vol min/aver 0.359 load imb.: force 9.7% pme mesh/force 1.070 Step Time 25152000 50304.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57372e+03 2.41892e+04 1.78165e+04 1.99972e+02 3.33027e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57832e+04 -2.28236e+03 -2.58787e+05 6.03668e+02 -1.44573e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48283e+04 -8.97449e+04 8.71203e+05 2.93473e+02 -4.27422e+02 Constr. rmsd 3.07121e-06 DD step 25152999 vol min/aver 0.363 load imb.: force 8.5% pme mesh/force 1.122 Step Time 25153000 50306.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40273e+03 2.41390e+04 1.78900e+04 1.84665e+02 3.38143e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58336e+04 -1.97132e+03 -2.60316e+05 6.33523e+02 -1.45823e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54623e+04 -9.03603e+04 8.71253e+05 2.96866e+02 2.64257e+02 Constr. rmsd 3.00275e-06 DD step 25153999 vol min/aver 0.358 load imb.: force 11.3% pme mesh/force 1.113 Step Time 25154000 50308.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42056e+03 2.42543e+04 1.78747e+04 2.06281e+02 3.44458e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61158e+04 -2.33105e+03 -2.59902e+05 5.76774e+02 -1.45340e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50334e+04 -9.03062e+04 8.71535e+05 2.94571e+02 8.84927e+01 Constr. rmsd 2.92004e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25154999 vol min/aver 0.360! load imb.: force 9.8% pme mesh/force 1.110 Step Time 25155000 50310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63461e+03 2.45957e+04 1.80595e+04 1.78522e+02 3.36392e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60266e+04 -1.67524e+03 -2.60311e+05 6.10401e+02 -1.44517e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53878e+04 -8.91288e+04 8.71432e+05 2.96467e+02 1.49083e+02 Constr. rmsd 3.10987e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25155999 vol min/aver 0.370! load imb.: force 8.5% pme mesh/force 1.070 Step Time 25156000 50312.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38095e+03 2.43514e+04 1.81894e+04 1.83653e+02 3.46430e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57953e+04 -2.20123e+03 -2.59253e+05 5.91577e+02 -1.44497e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50906e+04 -8.94069e+04 8.71411e+05 2.94876e+02 6.06356e+02 Constr. rmsd 3.11254e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25156999 vol min/aver 0.361! load imb.: force 10.9% pme mesh/force 1.129 Step Time 25157000 50314.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35632e+03 2.44555e+04 1.79676e+04 1.89935e+02 3.49674e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60563e+04 -2.41160e+03 -2.59125e+05 6.13995e+02 -1.44400e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52528e+04 -8.91477e+04 8.71366e+05 2.95745e+02 -7.16891e+01 Constr. rmsd 2.96982e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25157999 vol min/aver 0.340! load imb.: force 10.7% pme mesh/force 1.115 Step Time 25158000 50316.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41803e+03 2.44419e+04 1.78478e+04 2.05850e+02 3.36730e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59606e+04 -1.67634e+03 -2.59882e+05 6.01388e+02 -1.44715e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48810e+04 -8.98341e+04 8.71326e+05 2.93755e+02 -1.43403e+02 Constr. rmsd 2.87483e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25158999 vol min/aver 0.364! load imb.: force 11.0% pme mesh/force 1.086 Step Time 25159000 50318.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58556e+03 2.43910e+04 1.77209e+04 1.92194e+02 3.40637e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60524e+04 -2.09513e+03 -2.58997e+05 6.55454e+02 -1.44088e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55703e+04 -8.85181e+04 8.71441e+05 2.97444e+02 4.77607e+02 Constr. rmsd 2.99310e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25159999 vol min/aver 0.361! load imb.: force 9.6% pme mesh/force 1.146 Step Time 25160000 50320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66320e+03 2.43350e+04 1.78608e+04 1.75182e+02 3.48449e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61110e+04 -1.63349e+03 -2.60047e+05 6.24995e+02 -1.44426e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57476e+04 -8.86787e+04 8.71550e+05 2.98393e+02 8.04618e+01 Constr. rmsd 3.09438e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25160999 vol min/aver 0.353! load imb.: force 9.5% pme mesh/force 1.074 Step Time 25161000 50322.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63742e+03 2.42529e+04 1.77571e+04 1.38497e+02 3.36633e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60139e+04 -1.58145e+03 -2.59346e+05 6.36827e+02 -1.44125e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54223e+04 -8.87022e+04 8.71496e+05 2.96652e+02 1.74632e+02 Constr. rmsd 2.94622e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 25161999 vol min/aver 0.363! load imb.: force 11.8% pme mesh/force 1.060 Step Time 25162000 50324.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58933e+03 2.46364e+04 1.79271e+04 1.69268e+02 3.31304e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57471e+04 -2.50241e+03 -2.58901e+05 6.30783e+02 -1.44390e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52292e+04 -8.91613e+04 8.71571e+05 2.95619e+02 -3.28534e+02 Constr. rmsd 3.09167e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25162999 vol min/aver 0.358! load imb.: force 11.3% pme mesh/force 1.072 Step Time 25163000 50326.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58507e+03 2.45287e+04 1.79712e+04 1.89000e+02 3.31273e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58109e+04 -2.72159e+03 -2.58841e+05 6.13216e+02 -1.44552e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56802e+04 -8.88714e+04 8.71636e+05 2.98032e+02 -2.81984e+02 Constr. rmsd 2.92841e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25163999 vol min/aver 0.350! load imb.: force 11.1% pme mesh/force 1.107 Step Time 25164000 50328.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49100e+03 2.45158e+04 1.78384e+04 2.03520e+02 3.32112e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58380e+04 -2.82900e+03 -2.58206e+05 5.90800e+02 -1.44237e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61513e+04 -8.80855e+04 8.71662e+05 3.00554e+02 -2.04164e+02 Constr. rmsd 3.04557e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 25164999 vol min/aver 0.360! load imb.: force 11.4% pme mesh/force 1.069 Step Time 25165000 50330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53154e+03 2.48935e+04 1.80926e+04 1.65260e+02 3.35437e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58289e+04 -2.42747e+03 -2.58381e+05 6.51591e+02 -1.43290e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.66116e+04 -8.66788e+04 8.71496e+05 3.03018e+02 -3.11586e+01 Constr. rmsd 3.03345e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25165999 vol min/aver 0.330! load imb.: force 10.6% pme mesh/force 1.052 Step Time 25166000 50332.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41273e+03 2.46489e+04 1.79472e+04 1.82482e+02 3.42301e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57774e+04 -1.77538e+03 -2.59135e+05 6.03896e+02 -1.43914e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51229e+04 -8.87914e+04 8.71647e+05 2.95049e+02 7.14146e+02 Constr. rmsd 3.02000e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25166999 vol min/aver 0.368! load imb.: force 16.5% pme mesh/force 1.097 Step Time 25167000 50334.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43311e+03 2.41738e+04 1.78269e+04 2.01547e+02 3.32713e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60877e+04 -1.86196e+03 -2.59393e+05 6.81622e+02 -1.44523e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55935e+04 -8.89296e+04 8.71696e+05 2.97568e+02 3.18553e+02 Constr. rmsd 2.99865e-06 DD step 25167999 vol min/aver 0.354 load imb.: force 8.9% pme mesh/force 1.076 Step Time 25168000 50336.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46008e+03 2.46313e+04 1.77920e+04 1.87584e+02 3.40505e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59964e+04 -2.54822e+03 -2.58409e+05 5.99592e+02 -1.43886e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44936e+04 -8.93919e+04 8.71859e+05 2.91681e+02 -4.31973e+01 Constr. rmsd 2.87507e-06 DD step 25168999 vol min/aver 0.357 load imb.: force 9.2% pme mesh/force 1.093 Step Time 25169000 50338.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58825e+03 2.42188e+04 1.79354e+04 1.88128e+02 3.39700e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60229e+04 -2.61036e+03 -2.59367e+05 6.54218e+02 -1.44973e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49029e+04 -9.00696e+04 8.71934e+05 2.93872e+02 4.81165e+02 Constr. rmsd 2.95776e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25169999 vol min/aver 0.358! load imb.: force 12.4% pme mesh/force 1.058 Step Time 25170000 50340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51708e+03 2.45128e+04 1.79790e+04 1.85738e+02 3.37154e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57892e+04 -1.55254e+03 -2.60016e+05 6.27048e+02 -1.44586e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55714e+04 -8.90147e+04 8.72190e+05 2.97450e+02 1.78320e+02 Constr. rmsd 3.02528e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25170999 vol min/aver 0.341! load imb.: force 13.6% pme mesh/force 1.082 Step Time 25171000 50342.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57820e+03 2.42896e+04 1.76008e+04 2.06224e+02 3.35278e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58824e+04 -1.81327e+03 -2.59661e+05 6.72344e+02 -1.44892e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54151e+04 -8.94771e+04 8.72052e+05 2.96613e+02 -1.69812e+02 Constr. rmsd 3.04151e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25171999 vol min/aver 0.349! load imb.: force 11.4% pme mesh/force 1.101 Step Time 25172000 50344.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49650e+03 2.41326e+04 1.77142e+04 1.70507e+02 3.39976e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60080e+04 -2.20334e+03 -2.59634e+05 6.44828e+02 -1.45271e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50661e+04 -9.02050e+04 8.72095e+05 2.94745e+02 2.61038e+02 Constr. rmsd 2.93878e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25172999 vol min/aver 0.339! load imb.: force 9.7% pme mesh/force 1.079 Step Time 25173000 50346.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36655e+03 2.40242e+04 1.77564e+04 1.98586e+02 3.36444e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61078e+04 -1.72812e+03 -2.60296e+05 6.66859e+02 -1.45540e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52482e+04 -9.02915e+04 8.72242e+05 2.95720e+02 5.01822e+02 Constr. rmsd 3.02507e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25173999 vol min/aver 0.339! load imb.: force 8.6% pme mesh/force 1.076 Step Time 25174000 50348.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29114e+03 2.43894e+04 1.78942e+04 1.56400e+02 3.50364e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59958e+04 -2.23977e+03 -2.59471e+05 6.27083e+02 -1.44854e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51692e+04 -8.96843e+04 8.72278e+05 2.95298e+02 3.51648e+02 Constr. rmsd 3.03622e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25174999 vol min/aver 0.332! load imb.: force 11.8% pme mesh/force 1.054 Step Time 25175000 50350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43511e+03 2.44555e+04 1.77893e+04 1.93903e+02 3.39872e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60789e+04 -2.80504e+03 -2.59009e+05 5.92166e+02 -1.44870e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45988e+04 -9.02713e+04 8.72360e+05 2.92244e+02 -2.31866e+02 Constr. rmsd 2.99327e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25175999 vol min/aver 0.311! load imb.: force 9.7% pme mesh/force 1.076 Step Time 25176000 50352.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51989e+03 2.38046e+04 1.78799e+04 1.99435e+02 3.43404e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61143e+04 -1.37129e+03 -2.60716e+05 6.20074e+02 -1.45515e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50488e+04 -9.04666e+04 8.72399e+05 2.94653e+02 3.81617e+02 Constr. rmsd 3.15173e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25176999 vol min/aver 0.318! load imb.: force 12.7% pme mesh/force 1.083 Step Time 25177000 50354.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50357e+03 2.44514e+04 1.75283e+04 1.76340e+02 3.35530e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62449e+04 -2.24331e+03 -2.59039e+05 6.25962e+02 -1.44396e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52297e+04 -8.91668e+04 8.72295e+05 2.95621e+02 -5.42678e+01 Constr. rmsd 3.09089e-06 DD step 25177999 vol min/aver 0.319 load imb.: force 12.6% pme mesh/force 1.064 Step Time 25178000 50356.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60266e+03 2.43898e+04 1.78900e+04 2.03093e+02 3.46065e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59871e+04 -1.83121e+03 -2.59422e+05 6.54250e+02 -1.44066e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56839e+04 -8.83820e+04 8.72216e+05 2.98052e+02 1.61547e+02 Constr. rmsd 3.07240e-06 DD step 25178999 vol min/aver 0.345 load imb.: force 10.9% pme mesh/force 1.092 Step Time 25179000 50358.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58675e+03 2.43835e+04 1.77453e+04 1.98908e+02 3.37055e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59806e+04 -2.10523e+03 -2.59006e+05 6.79181e+02 -1.44166e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51508e+04 -8.90154e+04 8.72256e+05 2.95199e+02 -1.26195e+02 Constr. rmsd 3.08739e-06 DD step 25179999 vol min/aver 0.350 load imb.: force 9.7% pme mesh/force 1.091 Step Time 25180000 50360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69450e+03 2.42688e+04 1.77105e+04 1.96892e+02 3.44979e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59796e+04 -2.22806e+03 -2.59340e+05 6.36824e+02 -1.44632e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55656e+04 -8.90660e+04 8.72135e+05 2.97419e+02 4.21292e+01 Constr. rmsd 3.01312e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25180999 vol min/aver 0.337! load imb.: force 9.5% pme mesh/force 1.081 Step Time 25181000 50362.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60840e+03 2.41044e+04 1.79244e+04 1.63589e+02 3.42643e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62381e+04 -2.40994e+03 -2.59131e+05 6.14007e+02 -1.44462e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59007e+04 -8.85608e+04 8.72240e+05 2.99213e+02 7.79859e+01 Constr. rmsd 3.01954e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 25181999 vol min/aver 0.338! load imb.: force 12.1% pme mesh/force 1.093 Step Time 25182000 50364.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48887e+03 2.49806e+04 1.78103e+04 1.73553e+02 3.44003e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60586e+04 -2.31051e+03 -2.58109e+05 6.32483e+02 -1.42835e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.73387e+04 -8.54964e+04 8.72250e+05 3.06910e+02 6.85701e+01 Constr. rmsd 3.23839e-06 DD step 25182999 vol min/aver 0.340 load imb.: force 12.3% pme mesh/force 1.077 Step Time 25183000 50366.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46614e+03 2.47690e+04 1.78075e+04 1.96057e+02 3.32271e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58351e+04 -1.92802e+03 -2.58633e+05 6.72109e+02 -1.43492e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55710e+04 -8.79215e+04 8.72434e+05 2.97448e+02 2.91764e+02 Constr. rmsd 3.03450e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 25183999 vol min/aver 0.336! load imb.: force 14.4% pme mesh/force 1.107 Step Time 25184000 50368.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57367e+03 2.40106e+04 1.78317e+04 2.07914e+02 3.47656e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59674e+04 -2.35841e+03 -2.59088e+05 6.68199e+02 -1.44711e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52742e+04 -8.94364e+04 8.72297e+05 2.95859e+02 -2.67843e+02 Constr. rmsd 2.98862e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25184999 vol min/aver 0.334! load imb.: force 11.5% pme mesh/force 1.121 Step Time 25185000 50370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32530e+03 2.45000e+04 1.78192e+04 1.83775e+02 3.34788e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57832e+04 -1.89421e+03 -2.58577e+05 5.85608e+02 -1.43927e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54739e+04 -8.84526e+04 8.72223e+05 2.96928e+02 -8.08228e+01 Constr. rmsd 2.98778e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25185999 vol min/aver 0.359! load imb.: force 10.2% pme mesh/force 1.114 Step Time 25186000 50372.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39102e+03 2.41756e+04 1.79623e+04 2.24804e+02 3.39879e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61064e+04 -1.76485e+03 -2.59757e+05 6.15958e+02 -1.44646e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49044e+04 -8.97420e+04 8.72170e+05 2.93880e+02 1.75375e+02 Constr. rmsd 3.01629e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25186999 vol min/aver 0.364! load imb.: force 12.4% pme mesh/force 1.116 Step Time 25187000 50374.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61109e+03 2.44196e+04 1.80496e+04 1.81482e+02 3.38193e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59870e+04 -2.09822e+03 -2.59703e+05 6.22991e+02 -1.44548e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55435e+04 -8.90041e+04 8.72473e+05 2.97301e+02 -4.65121e+02 Constr. rmsd 3.04645e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25187999 vol min/aver 0.348! load imb.: force 10.1% pme mesh/force 1.111 Step Time 25188000 50376.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57732e+03 2.45501e+04 1.79704e+04 2.19927e+02 3.42995e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62164e+04 -1.76949e+03 -2.59326e+05 6.82028e+02 -1.43449e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62143e+04 -8.72346e+04 8.72460e+05 3.00891e+02 3.16657e+02 Constr. rmsd 2.98622e-06 DD step 25188999 vol min/aver 0.346 load imb.: force 9.2% pme mesh/force 1.096 Step Time 25189000 50378.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55917e+03 2.44268e+04 1.79654e+04 1.76416e+02 3.41579e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58973e+04 -1.98120e+03 -2.58202e+05 6.15001e+02 -1.43127e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53630e+04 -8.77644e+04 8.72423e+05 2.96334e+02 -1.10070e+02 Constr. rmsd 2.93797e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25189999 vol min/aver 0.351! load imb.: force 8.8% pme mesh/force 1.081 Step Time 25190000 50380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36903e+03 2.39577e+04 1.78459e+04 1.55658e+02 3.39920e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61002e+04 -1.63013e+03 -2.59048e+05 6.26710e+02 -1.44224e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51461e+04 -8.90781e+04 8.72493e+05 2.95174e+02 1.38291e+02 Constr. rmsd 2.88927e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25190999 vol min/aver 0.339! load imb.: force 14.9% pme mesh/force 1.089 Step Time 25191000 50382.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52352e+03 2.45039e+04 1.79579e+04 1.52911e+02 3.48495e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60675e+04 -2.20356e+03 -2.59354e+05 6.39397e+02 -1.44227e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55908e+04 -8.86364e+04 8.72629e+05 2.97554e+02 3.83873e+02 Constr. rmsd 3.03159e-06 DD step 25191999 vol min/aver 0.351 load imb.: force 15.0% pme mesh/force 1.067 Step Time 25192000 50384.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70996e+03 2.37885e+04 1.79107e+04 2.05327e+02 3.49644e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62459e+04 -1.71547e+03 -2.59262e+05 6.24425e+02 -1.43996e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51883e+04 -8.88079e+04 8.72633e+05 2.95400e+02 -2.99512e+02 Constr. rmsd 3.06603e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25192999 vol min/aver 0.352! load imb.: force 8.4% pme mesh/force 1.097 Step Time 25193000 50386.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61846e+03 2.46623e+04 1.80109e+04 1.83230e+02 3.40393e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59730e+04 -2.30793e+03 -2.58761e+05 6.10007e+02 -1.43608e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55351e+04 -8.80724e+04 8.72681e+05 2.97256e+02 -7.01917e+01 Constr. rmsd 2.96000e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25193999 vol min/aver 0.345! load imb.: force 12.5% pme mesh/force 1.067 Step Time 25194000 50388.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39184e+03 2.43062e+04 1.79109e+04 1.85400e+02 3.52971e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63906e+04 -2.25674e+03 -2.59225e+05 5.91391e+02 -1.44176e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55393e+04 -8.86364e+04 8.72610e+05 2.97278e+02 1.33637e+02 Constr. rmsd 3.09101e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25194999 vol min/aver 0.347! load imb.: force 11.4% pme mesh/force 1.093 Step Time 25195000 50390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43356e+03 2.44229e+04 1.79121e+04 1.80042e+02 3.51627e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63266e+04 -2.70759e+03 -2.58247e+05 6.31269e+02 -1.43531e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57468e+04 -8.77847e+04 8.72661e+05 2.98389e+02 -9.73840e+01 Constr. rmsd 3.12104e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25195999 vol min/aver 0.346! load imb.: force 12.5% pme mesh/force 1.096 Step Time 25196000 50392.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50633e+03 2.43370e+04 1.79671e+04 1.93463e+02 3.36733e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59939e+04 -2.42418e+03 -2.58594e+05 5.92754e+02 -1.44061e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52867e+04 -8.87740e+04 8.72799e+05 2.95926e+02 -1.88209e+02 Constr. rmsd 3.18599e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25196999 vol min/aver 0.352! load imb.: force 10.8% pme mesh/force 1.055 Step Time 25197000 50394.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53033e+03 2.41756e+04 1.78769e+04 2.11002e+02 3.32899e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61717e+04 -1.54463e+03 -2.59774e+05 6.45756e+02 -1.44379e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49376e+04 -8.94413e+04 8.72818e+05 2.94057e+02 1.30322e+02 Constr. rmsd 3.03481e-06 DD step 25197999 vol min/aver 0.358 load imb.: force 10.9% pme mesh/force 1.064 Step Time 25198000 50396.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45726e+03 2.41572e+04 1.77819e+04 1.48786e+02 3.38863e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61150e+04 -1.86625e+03 -2.59458e+05 5.95918e+02 -1.44679e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48710e+04 -8.98081e+04 8.72929e+05 2.93701e+02 2.73900e+02 Constr. rmsd 2.98555e-06 DD step 25198999 vol min/aver 0.349 load imb.: force 10.5% pme mesh/force 1.072 Step Time 25199000 50398.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42601e+03 2.44155e+04 1.78380e+04 1.56868e+02 3.41280e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59970e+04 -2.73970e+03 -2.58989e+05 6.05477e+02 -1.44877e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52951e+04 -8.95817e+04 8.73028e+05 2.95971e+02 -8.40623e+01 Constr. rmsd 2.89472e-06 DD step 25199999 vol min/aver 0.361 load imb.: force 8.8% pme mesh/force 1.083 Step Time 25200000 50400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40477e+03 2.47982e+04 1.78476e+04 2.45345e+02 3.40256e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59082e+04 -2.09360e+03 -2.59024e+05 6.16219e+02 -1.43895e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53282e+04 -8.85670e+04 8.73057e+05 2.96148e+02 3.76499e+02 Constr. rmsd 3.01989e-06 DD step 25200999 vol min/aver 0.322 load imb.: force 10.4% pme mesh/force 1.077 Step Time 25201000 50402.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56870e+03 2.46806e+04 1.76437e+04 1.78039e+02 3.44834e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60460e+04 -2.28118e+03 -2.58886e+05 6.51138e+02 -1.43951e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55747e+04 -8.83760e+04 8.73030e+05 2.97467e+02 5.28455e+02 Constr. rmsd 2.96313e-06 DD step 25201999 vol min/aver 0.334 load imb.: force 12.2% pme mesh/force 1.074 Step Time 25202000 50404.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56758e+03 2.44551e+04 1.78369e+04 1.74634e+02 3.44339e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60136e+04 -2.84427e+03 -2.57731e+05 6.40471e+02 -1.43444e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52222e+04 -8.82215e+04 8.72997e+05 2.95581e+02 -5.41541e+01 Constr. rmsd 2.95811e-06 DD step 25202999 vol min/aver 0.326 load imb.: force 10.7% pme mesh/force 1.091 Step Time 25203000 50406.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59827e+03 2.41366e+04 1.78722e+04 2.05732e+02 3.42181e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59126e+04 -2.30675e+03 -2.59241e+05 6.04057e+02 -1.44796e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44796e+04 -9.03166e+04 8.73130e+05 2.91606e+02 1.27355e+02 Constr. rmsd 2.95360e-06 DD step 25203999 vol min/aver 0.320 load imb.: force 11.1% pme mesh/force 1.078 Step Time 25204000 50408.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52690e+03 2.42926e+04 1.78263e+04 2.32755e+02 3.38809e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59388e+04 -1.84412e+03 -2.59169e+05 6.11331e+02 -1.44197e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54935e+04 -8.87030e+04 8.73188e+05 2.97033e+02 -1.31469e+02 Constr. rmsd 2.98684e-06 DD step 25204999 vol min/aver 0.350 load imb.: force 13.1% pme mesh/force 1.107 Step Time 25205000 50410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35459e+03 2.47358e+04 1.78445e+04 2.26185e+02 3.36316e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58449e+04 -2.47526e+03 -2.58485e+05 6.59455e+02 -1.43932e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54149e+04 -8.85172e+04 8.73202e+05 2.96612e+02 3.78760e+01 Constr. rmsd 3.06004e-06 DD step 25205999 vol min/aver 0.329 load imb.: force 9.5% pme mesh/force 1.086 Step Time 25206000 50412.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52484e+03 2.44910e+04 1.76620e+04 2.16310e+02 3.44219e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59243e+04 -2.13970e+03 -2.58463e+05 6.40717e+02 -1.43702e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57130e+04 -8.79886e+04 8.73146e+05 2.98208e+02 8.03121e+01 Constr. rmsd 3.05027e-06 DD step 25206999 vol min/aver 0.315 load imb.: force 10.0% pme mesh/force 1.087 Step Time 25207000 50414.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50986e+03 2.46237e+04 1.78418e+04 1.69590e+02 3.43539e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59949e+04 -1.75144e+03 -2.58829e+05 6.34875e+02 -1.43370e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58200e+04 -8.75502e+04 8.73151e+05 2.98781e+02 1.52294e+02 Constr. rmsd 3.08165e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25207999 vol min/aver 0.313! load imb.: force 8.2% pme mesh/force 1.078 Step Time 25208000 50416.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42957e+03 2.44530e+04 1.77479e+04 1.99991e+02 3.40771e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57640e+04 -2.13022e+03 -2.58287e+05 6.55853e+02 -1.43759e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57735e+04 -8.79858e+04 8.73154e+05 2.98532e+02 3.05354e+02 Constr. rmsd 3.02938e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25208999 vol min/aver 0.337! load imb.: force 12.6% pme mesh/force 1.101 Step Time 25209000 50418.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38636e+03 2.46146e+04 1.77774e+04 1.94862e+02 3.37480e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58262e+04 -1.77913e+03 -2.59060e+05 6.51315e+02 -1.44014e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55982e+04 -8.84155e+04 8.73234e+05 2.97594e+02 3.78019e+02 Constr. rmsd 3.09717e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25209999 vol min/aver 0.343! load imb.: force 11.9% pme mesh/force 1.106 Step Time 25210000 50420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62943e+03 2.42452e+04 1.78866e+04 1.87644e+02 3.31524e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56856e+04 -1.83305e+03 -2.59148e+05 6.27864e+02 -1.44403e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54031e+04 -8.90003e+04 8.73196e+05 2.96549e+02 -4.89415e+02 Constr. rmsd 3.08268e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25210999 vol min/aver 0.379! load imb.: force 10.8% pme mesh/force 1.105 Step Time 25211000 50422.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46285e+03 2.47068e+04 1.78629e+04 2.10144e+02 3.43738e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59100e+04 -2.24519e+03 -2.58580e+05 6.34376e+02 -1.43601e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46768e+04 -8.89238e+04 8.73131e+05 2.92662e+02 1.65584e+02 Constr. rmsd 2.87658e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25211999 vol min/aver 0.366! load imb.: force 9.3% pme mesh/force 1.097 Step Time 25212000 50424.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60382e+03 2.45726e+04 1.78118e+04 1.60987e+02 3.34030e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58990e+04 -2.75297e+03 -2.58269e+05 6.48487e+02 -1.43985e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51861e+04 -8.87988e+04 8.73126e+05 2.95388e+02 -5.20557e+02 Constr. rmsd 2.99339e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25212999 vol min/aver 0.350! load imb.: force 10.4% pme mesh/force 1.096 Step Time 25213000 50426.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46230e+03 2.48310e+04 1.78930e+04 1.66392e+02 3.44134e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58853e+04 -2.21594e+03 -2.58481e+05 6.38235e+02 -1.43380e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52906e+04 -8.80892e+04 8.73278e+05 2.95947e+02 -2.11415e+02 Constr. rmsd 2.95816e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25213999 vol min/aver 0.348! load imb.: force 11.8% pme mesh/force 1.088 Step Time 25214000 50428.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45268e+03 2.42094e+04 1.76861e+04 1.97693e+02 3.34635e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59119e+04 -2.73202e+03 -2.58311e+05 6.22456e+02 -1.44616e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59636e+04 -8.86525e+04 8.73295e+05 2.99550e+02 -7.19387e+02 Constr. rmsd 3.17060e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25214999 vol min/aver 0.336! load imb.: force 10.1% pme mesh/force 1.097 Step Time 25215000 50430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65458e+03 2.46034e+04 1.77920e+04 2.43558e+02 3.41957e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60987e+04 -2.79070e+03 -2.58094e+05 6.39634e+02 -1.43434e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54173e+04 -8.80163e+04 8.73403e+05 2.96625e+02 -5.16823e+02 Constr. rmsd 3.07481e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25215999 vol min/aver 0.353! load imb.: force 9.8% pme mesh/force 1.077 Step Time 25216000 50432.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52982e+03 2.43039e+04 1.77671e+04 1.62464e+02 3.41509e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60705e+04 -2.12328e+03 -2.59095e+05 6.20511e+02 -1.44348e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60373e+04 -8.83110e+04 8.73525e+05 2.99944e+02 -8.16281e+01 Constr. rmsd 3.01890e-06 DD step 25216999 vol min/aver 0.345 load imb.: force 10.7% pme mesh/force 1.076 Step Time 25217000 50434.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38503e+03 2.43864e+04 1.79685e+04 1.46606e+02 3.40233e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59717e+04 -2.74445e+03 -2.58014e+05 6.70023e+02 -1.43828e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48227e+04 -8.90048e+04 8.73603e+05 2.93443e+02 -3.18403e+02 Constr. rmsd 2.95167e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25217999 vol min/aver 0.361! load imb.: force 9.9% pme mesh/force 1.082 Step Time 25218000 50436.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32899e+03 2.41581e+04 1.77920e+04 1.84402e+02 3.47022e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60205e+04 -2.62928e+03 -2.58573e+05 6.19388e+02 -1.44629e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52965e+04 -8.93323e+04 8.73691e+05 2.95979e+02 -1.89321e+02 Constr. rmsd 2.92563e-06 DD step 25218999 vol min/aver 0.337 load imb.: force 10.6% pme mesh/force 1.073 Step Time 25219000 50438.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39386e+03 2.41781e+04 1.79512e+04 1.86810e+02 3.40313e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57846e+04 -1.80552e+03 -2.58682e+05 5.83104e+02 -1.44006e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48241e+04 -8.91824e+04 8.73798e+05 2.93450e+02 4.37665e+02 Constr. rmsd 2.88144e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 25219999 vol min/aver 0.333! load imb.: force 19.2% pme mesh/force 1.000 Step Time 25220000 50440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41811e+03 2.41102e+04 1.78137e+04 1.83257e+02 3.49270e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61253e+04 -1.76142e+03 -2.59844e+05 6.19181e+02 -1.44843e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51149e+04 -8.97284e+04 8.73781e+05 2.95007e+02 4.43963e+02 Constr. rmsd 3.02796e-06 DD step 25220999 vol min/aver 0.349 load imb.: force 10.9% pme mesh/force 1.074 Step Time 25221000 50442.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46774e+03 2.42893e+04 1.78491e+04 1.98378e+02 3.39304e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60081e+04 -2.63099e+03 -2.58783e+05 6.03104e+02 -1.44605e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54932e+04 -8.91116e+04 8.73684e+05 2.97031e+02 -2.80627e+02 Constr. rmsd 3.03691e-06 DD step 25221999 vol min/aver 0.330 load imb.: force 8.4% pme mesh/force 1.090 Step Time 25222000 50444.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52232e+03 2.45167e+04 1.78703e+04 1.47080e+02 3.34975e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58739e+04 -1.84980e+03 -2.59397e+05 6.24998e+02 -1.44342e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49866e+04 -8.93554e+04 8.73649e+05 2.94320e+02 -3.20366e+02 Constr. rmsd 2.84851e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25222999 vol min/aver 0.339! load imb.: force 11.3% pme mesh/force 1.075 Step Time 25223000 50446.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45784e+03 2.46477e+04 1.80603e+04 1.95573e+02 3.50507e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60052e+04 -1.53389e+03 -2.59665e+05 6.46449e+02 -1.43681e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48613e+04 -8.88199e+04 8.73646e+05 2.93649e+02 4.86988e+01 Constr. rmsd 3.03569e-06 DD step 25223999 vol min/aver 0.334 load imb.: force 11.0% pme mesh/force 1.095 Step Time 25224000 50448.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45316e+03 2.45214e+04 1.79921e+04 2.14316e+02 3.39917e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59612e+04 -1.66194e+03 -2.59116e+05 6.49040e+02 -1.43588e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54143e+04 -8.81733e+04 8.73614e+05 2.96609e+02 7.59733e+02 Constr. rmsd 3.04941e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25224999 vol min/aver 0.319! load imb.: force 12.3% pme mesh/force 1.031 Step Time 25225000 50450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55013e+03 2.45401e+04 1.79801e+04 1.81919e+02 3.31015e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60563e+04 -2.13953e+03 -2.58872e+05 6.05509e+02 -1.43787e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49979e+04 -8.87890e+04 8.73836e+05 2.94380e+02 -3.04644e+02 Constr. rmsd 3.03252e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25225999 vol min/aver 0.326! load imb.: force 11.9% pme mesh/force 1.078 Step Time 25226000 50452.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50025e+03 2.41386e+04 1.79422e+04 1.53030e+02 3.39217e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59342e+04 -1.90038e+03 -2.59337e+05 6.30299e+02 -1.44547e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48692e+04 -8.96776e+04 8.73713e+05 2.93691e+02 2.22940e+02 Constr. rmsd 2.97947e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25226999 vol min/aver 0.327! load imb.: force 7.8% pme mesh/force 1.070 Step Time 25227000 50454.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54210e+03 2.41140e+04 1.80959e+04 1.74840e+02 3.41364e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57745e+04 -1.78745e+03 -2.58523e+05 6.22247e+02 -1.43573e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58752e+04 -8.76976e+04 8.73711e+05 2.99076e+02 1.13380e+01 Constr. rmsd 3.09504e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25227999 vol min/aver 0.336! load imb.: force 9.5% pme mesh/force 1.088 Step Time 25228000 50456.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32786e+03 2.39104e+04 1.80404e+04 2.04828e+02 3.47248e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60674e+04 -2.30425e+03 -2.57738e+05 6.07945e+02 -1.43411e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54774e+04 -8.79337e+04 8.73668e+05 2.96947e+02 1.05577e+02 Constr. rmsd 3.03852e-06 DD step 25228999 vol min/aver 0.326 load imb.: force 10.9% pme mesh/force 1.088 Step Time 25229000 50458.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60002e+03 2.43538e+04 1.79723e+04 1.50862e+02 3.45293e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62291e+04 -2.07586e+03 -2.58291e+05 6.46961e+02 -1.42961e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59323e+04 -8.70284e+04 8.73885e+05 2.99382e+02 -2.19454e+02 Constr. rmsd 3.05172e-06 DD step 25229999 vol min/aver 0.340 load imb.: force 9.4% pme mesh/force 1.071 Step Time 25230000 50460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35151e+03 2.43586e+04 1.80806e+04 2.22316e+02 3.41050e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57316e+04 -2.47732e+03 -2.58526e+05 6.60163e+02 -1.44188e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51381e+04 -8.90496e+04 8.73956e+05 2.95131e+02 2.44649e+02 Constr. rmsd 2.97209e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25230999 vol min/aver 0.345! load imb.: force 10.9% pme mesh/force 1.097 Step Time 25231000 50462.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34623e+03 2.43477e+04 1.79486e+04 1.75108e+02 3.43294e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60752e+04 -1.72626e+03 -2.59226e+05 6.24263e+02 -1.44002e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44933e+04 -8.95090e+04 8.73991e+05 2.91680e+02 5.00149e+01 Constr. rmsd 2.99723e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25231999 vol min/aver 0.340! load imb.: force 10.8% pme mesh/force 1.058 Step Time 25232000 50464.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56354e+03 2.39609e+04 1.78290e+04 1.66327e+02 3.37846e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61020e+04 -2.27664e+03 -2.59053e+05 6.36333e+02 -1.44693e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53885e+04 -8.93044e+04 8.73923e+05 2.96471e+02 -3.14218e+02 Constr. rmsd 3.01231e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25232999 vol min/aver 0.330! load imb.: force 11.2% pme mesh/force 1.077 Step Time 25233000 50466.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46151e+03 2.39164e+04 1.79152e+04 2.14979e+02 3.46323e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61651e+04 -1.99569e+03 -2.59291e+05 6.66648e+02 -1.44484e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52308e+04 -8.92533e+04 8.73943e+05 2.95627e+02 1.82402e+02 Constr. rmsd 2.98332e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25233999 vol min/aver 0.323! load imb.: force 10.8% pme mesh/force 1.051 Step Time 25234000 50468.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33290e+03 2.42740e+04 1.79066e+04 1.92792e+02 3.41863e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57584e+04 -2.29706e+03 -2.58856e+05 6.53466e+02 -1.44616e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43640e+04 -9.02518e+04 8.74074e+05 2.90987e+02 -3.21688e+02 Constr. rmsd 2.86049e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25234999 vol min/aver 0.344! load imb.: force 14.2% pme mesh/force 1.045 Step Time 25235000 50470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66694e+03 2.41302e+04 1.79664e+04 1.96759e+02 3.38371e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58253e+04 -1.41932e+03 -2.60085e+05 6.11699e+02 -1.44723e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49362e+04 -8.97866e+04 8.74263e+05 2.94050e+02 3.39357e+02 Constr. rmsd 2.98416e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 25235999 vol min/aver 0.344! load imb.: force 11.9% pme mesh/force 1.072 Step Time 25236000 50472.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50929e+03 2.42122e+04 1.79170e+04 1.62565e+02 3.36717e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56615e+04 -1.87787e+03 -2.59396e+05 6.59286e+02 -1.44785e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49727e+04 -8.98120e+04 8.74054e+05 2.94245e+02 -4.64442e+02 Constr. rmsd 2.95088e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25236999 vol min/aver 0.348! load imb.: force 9.9% pme mesh/force 1.047 Step Time 25237000 50474.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54673e+03 2.40153e+04 1.77672e+04 1.70515e+02 3.40772e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57226e+04 -1.48541e+03 -2.59717e+05 6.37423e+02 -1.44935e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44049e+04 -9.05305e+04 8.74048e+05 2.91206e+02 -2.65587e+01 Constr. rmsd 2.98446e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25237999 vol min/aver 0.333! load imb.: force 9.0% pme mesh/force 1.094 Step Time 25238000 50476.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49864e+03 2.48288e+04 1.78556e+04 1.89838e+02 3.35899e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59321e+04 -2.49512e+03 -2.58672e+05 6.59125e+02 -1.43844e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47225e+04 -8.91219e+04 8.74227e+05 2.92906e+02 -2.80184e+02 Constr. rmsd 2.89818e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 25238999 vol min/aver 0.339! load imb.: force 9.9% pme mesh/force 1.086 Step Time 25239000 50478.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48105e+03 2.42628e+04 1.78854e+04 1.84243e+02 3.42913e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59833e+04 -1.61275e+03 -2.59457e+05 6.16259e+02 -1.44227e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43971e+04 -8.98301e+04 8.74256e+05 2.91165e+02 -3.97310e+02 Constr. rmsd 3.05858e-06 DD step 25239999 vol min/aver 0.339 load imb.: force 9.5% pme mesh/force 1.103 Step Time 25240000 50480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54723e+03 2.40605e+04 1.78202e+04 1.74626e+02 3.45342e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61028e+04 -1.93328e+03 -2.59557e+05 6.13850e+02 -1.44717e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49084e+04 -8.98090e+04 8.74222e+05 2.93901e+02 -1.43409e+02 Constr. rmsd 3.03088e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 25240999 vol min/aver 0.331! load imb.: force 9.6% pme mesh/force 1.135 Step Time 25241000 50482.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56484e+03 2.43447e+04 1.77825e+04 1.82595e+02 3.37365e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59607e+04 -2.03229e+03 -2.58951e+05 6.26621e+02 -1.44147e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51710e+04 -8.89762e+04 8.74212e+05 2.95307e+02 -3.74236e+02 Constr. rmsd 3.08257e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25241999 vol min/aver 0.332! load imb.: force 14.2% pme mesh/force 1.091 Step Time 25242000 50484.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51733e+03 2.44232e+04 1.78324e+04 1.55875e+02 3.41628e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59645e+04 -2.24071e+03 -2.57596e+05 6.21099e+02 -1.42906e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54087e+04 -8.74976e+04 8.74195e+05 2.96579e+02 -5.01004e+02 Constr. rmsd 3.00915e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25242999 vol min/aver 0.323! load imb.: force 9.6% pme mesh/force 1.133 Step Time 25243000 50486.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39167e+03 2.44727e+04 1.79017e+04 1.85434e+02 3.43090e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59354e+04 -2.24880e+03 -2.58231e+05 6.63996e+02 -1.43499e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53373e+04 -8.81613e+04 8.74322e+05 2.96197e+02 1.37879e+02 Constr. rmsd 3.01463e-06 DD step 25243999 vol min/aver 0.341 load imb.: force 10.9% pme mesh/force 1.108 Step Time 25244000 50488.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39489e+03 2.43128e+04 1.78051e+04 2.24168e+02 3.49358e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60062e+04 -2.03975e+03 -2.59037e+05 6.60033e+02 -1.44180e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53498e+04 -8.88306e+04 8.74456e+05 2.96264e+02 2.88588e+02 Constr. rmsd 2.84220e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25244999 vol min/aver 0.349! load imb.: force 10.8% pme mesh/force 1.097 Step Time 25245000 50490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35472e+03 2.43797e+04 1.80055e+04 1.95738e+02 3.39247e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57326e+04 -1.84848e+03 -2.59208e+05 6.52358e+02 -1.44344e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47158e+04 -8.96280e+04 8.74477e+05 2.92870e+02 -3.47171e+01 Constr. rmsd 2.84615e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25245999 vol min/aver 0.340! load imb.: force 10.3% pme mesh/force 1.133 Step Time 25246000 50492.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57526e+03 2.42433e+04 1.79394e+04 1.82228e+02 3.28433e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55780e+04 -2.02168e+03 -2.59619e+05 6.06902e+02 -1.45231e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43307e+04 -9.09004e+04 8.74521e+05 2.90809e+02 3.05234e+01 Constr. rmsd 2.90519e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 25246999 vol min/aver 0.318! load imb.: force 13.5% pme mesh/force 1.095 Step Time 25247000 50494.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43943e+03 2.42149e+04 1.79432e+04 2.19318e+02 3.37036e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58893e+04 -2.60722e+03 -2.58769e+05 6.27036e+02 -1.44673e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55060e+04 -8.91669e+04 8.74619e+05 2.97100e+02 -2.66796e+02 Constr. rmsd 3.01354e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25247999 vol min/aver 0.318! load imb.: force 9.2% pme mesh/force 1.088 Step Time 25248000 50496.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59339e+03 2.47091e+04 1.77882e+04 1.78049e+02 3.35203e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57602e+04 -1.56313e+03 -2.59391e+05 6.20488e+02 -1.43953e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61847e+04 -8.77682e+04 8.74546e+05 3.00733e+02 1.62157e+02 Constr. rmsd 3.05026e-06 DD step 25248999 vol min/aver 0.310 load imb.: force 8.9% pme mesh/force 1.119 Step Time 25249000 50498.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48469e+03 2.42828e+04 1.78982e+04 2.12569e+02 3.45087e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57263e+04 -2.58427e+03 -2.58108e+05 5.89305e+02 -1.44048e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56298e+04 -8.84180e+04 8.74519e+05 2.97763e+02 -7.09190e+01 Constr. rmsd 2.98818e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 25249999 vol min/aver 0.307! load imb.: force 9.5% pme mesh/force 1.102 Step Time 25250000 50500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48361e+03 2.42940e+04 1.78889e+04 1.92921e+02 3.36039e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61771e+04 -2.16879e+03 -2.59205e+05 6.25714e+02 -1.44351e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57714e+04 -8.85794e+04 8.74562e+05 2.98521e+02 4.84851e+01 Constr. rmsd 2.94841e-06 DD step 25250999 vol min/aver 0.322 load imb.: force 10.2% pme mesh/force 1.126 Step Time 25251000 50502.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58368e+03 2.42948e+04 1.80131e+04 1.97840e+02 3.44604e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60936e+04 -1.75669e+03 -2.59294e+05 6.82253e+02 -1.43739e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57761e+04 -8.79630e+04 8.74535e+05 2.98546e+02 3.35481e+01 Constr. rmsd 2.98608e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25251999 vol min/aver 0.333! load imb.: force 9.6% pme mesh/force 1.132 Step Time 25252000 50504.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52373e+03 2.41256e+04 1.79809e+04 1.67762e+02 3.52901e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61679e+04 -2.49222e+03 -2.59121e+05 6.00839e+02 -1.44517e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51924e+04 -8.93250e+04 8.74781e+05 2.95422e+02 -1.33535e+02 Constr. rmsd 2.85376e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25252999 vol min/aver 0.334! load imb.: force 15.6% pme mesh/force 1.148 Step Time 25253000 50506.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53480e+03 2.45608e+04 1.78223e+04 1.79313e+02 3.41347e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59711e+04 -2.27749e+03 -2.58609e+05 6.47063e+02 -1.43758e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52869e+04 -8.84709e+04 8.74835e+05 2.95927e+02 -4.97212e+02 Constr. rmsd 3.02501e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25253999 vol min/aver 0.329! load imb.: force 11.5% pme mesh/force 1.075 Step Time 25254000 50508.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51127e+03 2.42844e+04 1.80002e+04 1.68945e+02 3.43422e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59454e+04 -1.52916e+03 -2.59842e+05 6.26819e+02 -1.44400e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51377e+04 -8.92625e+04 8.74975e+05 2.95129e+02 1.95266e+02 Constr. rmsd 2.94783e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25254999 vol min/aver 0.340! load imb.: force 9.0% pme mesh/force 1.079 Step Time 25255000 50510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46763e+03 2.43762e+04 1.78724e+04 1.82649e+02 3.43400e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58822e+04 -2.37373e+03 -2.59244e+05 6.33227e+02 -1.44769e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47874e+04 -8.99819e+04 8.74946e+05 2.93254e+02 -2.54863e+02 Constr. rmsd 2.87467e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 25255999 vol min/aver 0.363! load imb.: force 9.9% pme mesh/force 1.111 Step Time 25256000 50512.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36642e+03 2.41935e+04 1.78728e+04 2.19489e+02 3.42212e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58561e+04 -1.72649e+03 -2.58962e+05 6.20192e+02 -1.44138e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52181e+04 -8.89203e+04 8.74838e+05 2.95559e+02 -1.97331e+01 Constr. rmsd 2.98849e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 25256999 vol min/aver 0.346! load imb.: force 12.5% pme mesh/force 1.098 Step Time 25257000 50514.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54312e+03 2.46230e+04 1.76861e+04 1.47950e+02 3.41197e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58358e+04 -1.80901e+03 -2.59526e+05 6.14321e+02 -1.44473e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47437e+04 -8.97290e+04 8.75075e+05 2.93020e+02 2.77180e+02 Constr. rmsd 3.08795e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25257999 vol min/aver 0.348! load imb.: force 10.1% pme mesh/force 1.112 Step Time 25258000 50516.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53315e+03 2.43284e+04 1.78778e+04 1.46452e+02 3.42331e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60052e+04 -2.33950e+03 -2.59270e+05 6.09704e+02 -1.44686e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50482e+04 -8.96374e+04 8.74964e+05 2.94649e+02 -1.04692e+02 Constr. rmsd 2.92741e-06 DD step 25258999 vol min/aver 0.354 load imb.: force 12.9% pme mesh/force 1.094 Step Time 25259000 50518.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62413e+03 2.45325e+04 1.79851e+04 1.61596e+02 3.46523e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59253e+04 -2.72280e+03 -2.58951e+05 5.99632e+02 -1.44380e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53225e+04 -8.90575e+04 8.75134e+05 2.96118e+02 -2.46612e+02 Constr. rmsd 2.92996e-06 DD step 25259999 vol min/aver 0.351 load imb.: force 10.1% pme mesh/force 1.111 Step Time 25260000 50520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65076e+03 2.42354e+04 1.78281e+04 2.11105e+02 3.45151e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59180e+04 -1.94854e+03 -2.59524e+05 6.69207e+02 -1.44509e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49570e+04 -8.95520e+04 8.75154e+05 2.94162e+02 -2.08708e+02 Constr. rmsd 3.01925e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 25260999 vol min/aver 0.359! load imb.: force 8.9% pme mesh/force 1.133 Step Time 25261000 50522.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72069e+03 2.39863e+04 1.80117e+04 2.02131e+02 3.48762e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58745e+04 -1.67553e+03 -2.59210e+05 6.12881e+02 -1.43989e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53652e+04 -8.86242e+04 8.75224e+05 2.96347e+02 2.24118e+02 Constr. rmsd 3.00339e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 25261999 vol min/aver 0.359! load imb.: force 10.9% pme mesh/force 1.100 Step Time 25262000 50524.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66051e+03 2.48101e+04 1.77114e+04 1.57029e+02 3.33134e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59327e+04 -2.28209e+03 -2.58764e+05 6.71244e+02 -1.43772e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62809e+04 -8.74908e+04 8.75252e+05 3.01248e+02 -2.70854e+02 Constr. rmsd 3.11199e-06 DD step 25262999 vol min/aver 0.355 load imb.: force 8.8% pme mesh/force 1.110 Step Time 25263000 50526.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45918e+03 2.42464e+04 1.78517e+04 1.67185e+02 3.40354e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60270e+04 -2.51698e+03 -2.58224e+05 6.44640e+02 -1.43942e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57370e+04 -8.82048e+04 8.75205e+05 2.98336e+02 -1.49511e+02 Constr. rmsd 2.95861e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 25263999 vol min/aver 0.339! load imb.: force 11.6% pme mesh/force 1.050 Step Time 25264000 50528.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45416e+03 2.41869e+04 1.77069e+04 2.55479e+02 3.40540e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58841e+04 -2.87157e+03 -2.57912e+05 6.55919e+02 -1.44235e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50729e+04 -8.91622e+04 8.75228e+05 2.94782e+02 -7.12194e+01 Constr. rmsd 3.08090e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25264999 vol min/aver 0.361! load imb.: force 11.6% pme mesh/force 1.078 Step Time 25265000 50530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33972e+03 2.43285e+04 1.79912e+04 1.79015e+02 3.42424e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57063e+04 -1.53874e+03 -2.59943e+05 6.36122e+02 -1.44876e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47085e+04 -9.01679e+04 8.75261e+05 2.92832e+02 -1.35852e+02 Constr. rmsd 2.89561e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 25265999 vol min/aver 0.354! load imb.: force 10.4% pme mesh/force 1.084 Step Time 25266000 50532.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55511e+03 2.41251e+04 1.80288e+04 1.85035e+02 3.37145e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55491e+04 -2.15043e+03 -2.59475e+05 6.44963e+02 -1.45166e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46904e+04 -9.04755e+04 8.75362e+05 2.92735e+02 1.32015e+02 Constr. rmsd 3.04124e-06 DD step 25266999 vol min/aver 0.341 load imb.: force 11.8% pme mesh/force 1.078 Step Time 25267000 50534.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41347e+03 2.42351e+04 1.78595e+04 2.12628e+02 3.32493e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59304e+04 -1.97725e+03 -2.59450e+05 6.38557e+02 -1.44812e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55855e+04 -8.92266e+04 8.75372e+05 2.97526e+02 -1.19784e+01 Constr. rmsd 2.95020e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25267999 vol min/aver 0.335! load imb.: force 13.8% pme mesh/force 1.064 Step Time 25268000 50536.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52845e+03 2.44228e+04 1.81086e+04 1.73103e+02 3.56877e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58598e+04 -2.36152e+03 -2.58530e+05 6.26760e+02 -1.43603e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59369e+04 -8.76665e+04 8.75346e+05 2.99407e+02 -8.96955e+01 Constr. rmsd 3.11658e-06 DD step 25268999 vol min/aver 0.357 load imb.: force 12.2% pme mesh/force 1.084 Step Time 25269000 50538.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62713e+03 2.44165e+04 1.78029e+04 2.04683e+02 3.37837e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61011e+04 -1.79476e+03 -2.59004e+05 6.82613e+02 -1.43586e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60546e+04 -8.75312e+04 8.75438e+05 3.00036e+02 -1.22313e+01 Constr. rmsd 3.21396e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25269999 vol min/aver 0.354! load imb.: force 9.8% pme mesh/force 1.059 Step Time 25270000 50540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28064e+03 2.43689e+04 1.78476e+04 1.69110e+02 3.38619e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58302e+04 -2.67067e+03 -2.58738e+05 6.45900e+02 -1.44880e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52988e+04 -8.95815e+04 8.75418e+05 2.95991e+02 -1.47619e+02 Constr. rmsd 3.00764e-06 DD step 25270999 vol min/aver 0.327 load imb.: force 8.9% pme mesh/force 1.071 Step Time 25271000 50542.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56008e+03 2.40381e+04 1.76428e+04 1.82252e+02 3.44386e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64724e+04 -2.00760e+03 -2.59107e+05 6.29188e+02 -1.44146e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50341e+04 -8.91118e+04 8.75491e+05 2.94574e+02 -2.75584e+02 Constr. rmsd 3.02471e-06 DD step 25271999 vol min/aver 0.334 load imb.: force 8.9% pme mesh/force 1.107 Step Time 25272000 50544.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53617e+03 2.42799e+04 1.80804e+04 1.74612e+02 3.45926e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61363e+04 -2.08322e+03 -2.58731e+05 6.18666e+02 -1.43529e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52954e+04 -8.82337e+04 8.75445e+05 2.95973e+02 -1.25289e+01 Constr. rmsd 2.88252e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 25272999 vol min/aver 0.333! load imb.: force 12.9% pme mesh/force 1.055 Step Time 25273000 50546.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65193e+03 2.41564e+04 1.78406e+04 1.71616e+02 3.47573e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62328e+04 -2.32005e+03 -2.58772e+05 6.08181e+02 -1.43955e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48681e+04 -8.90870e+04 8.75574e+05 2.93686e+02 -4.08390e+02 Constr. rmsd 3.00143e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25273999 vol min/aver 0.329! load imb.: force 17.7% pme mesh/force 1.022 Step Time 25274000 50548.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57479e+03 2.45335e+04 1.78949e+04 2.17634e+02 3.36246e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59652e+04 -1.68104e+03 -2.59426e+05 6.45961e+02 -1.43912e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61224e+04 -8.77899e+04 8.75755e+05 3.00399e+02 1.60006e+02 Constr. rmsd 3.01393e-06 DD step 25274999 vol min/aver 0.334 load imb.: force 9.2% pme mesh/force 1.114 Step Time 25275000 50550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43833e+03 2.44052e+04 1.77369e+04 2.03295e+02 3.41362e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59293e+04 -2.56978e+03 -2.58622e+05 6.23033e+02 -1.44442e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47665e+04 -8.96756e+04 8.75794e+05 2.93142e+02 -1.75519e+02 Constr. rmsd 3.08635e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 25275999 vol min/aver 0.325! load imb.: force 11.2% pme mesh/force 1.108 Step Time 25276000 50552.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53867e+03 2.43089e+04 1.78301e+04 1.98646e+02 3.30810e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60838e+04 -1.81223e+03 -2.59223e+05 6.36444e+02 -1.44131e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60494e+04 -8.80812e+04 8.75679e+05 3.00009e+02 -2.35293e+01 Constr. rmsd 3.11242e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25276999 vol min/aver 0.323! load imb.: force 9.7% pme mesh/force 1.092 Step Time 25277000 50554.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49748e+03 2.44063e+04 1.80546e+04 2.12859e+02 3.41320e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58524e+04 -2.11228e+03 -2.58819e+05 5.91829e+02 -1.43903e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54670e+04 -8.84360e+04 8.75732e+05 2.96891e+02 1.36371e+01 Constr. rmsd 2.99616e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25277999 vol min/aver 0.310! load imb.: force 10.7% pme mesh/force 1.097 Step Time 25278000 50556.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47033e+03 2.41626e+04 1.79083e+04 2.32562e+02 3.37209e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60098e+04 -2.30620e+03 -2.58465e+05 6.63019e+02 -1.43953e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58534e+04 -8.80994e+04 8.75656e+05 2.98959e+02 -1.95173e+02 Constr. rmsd 3.02444e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 25278999 vol min/aver 0.340! load imb.: force 9.5% pme mesh/force 1.072 Step Time 25279000 50558.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36275e+03 2.46820e+04 1.81652e+04 1.96418e+02 3.41631e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58793e+04 -2.02745e+03 -2.58075e+05 6.13263e+02 -1.42787e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63866e+04 -8.64002e+04 8.75802e+05 3.01814e+02 2.62193e+02 Constr. rmsd 3.03474e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25279999 vol min/aver 0.349! load imb.: force 11.0% pme mesh/force 1.162 Step Time 25280000 50560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60083e+03 2.39421e+04 1.80349e+04 1.71269e+02 3.49224e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59918e+04 -2.17569e+03 -2.58625e+05 5.94948e+02 -1.43972e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50951e+04 -8.88770e+04 8.75774e+05 2.94901e+02 5.76410e+01 Constr. rmsd 2.86362e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25280999 vol min/aver 0.344! load imb.: force 9.6% pme mesh/force 1.058 Step Time 25281000 50562.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41668e+03 2.43523e+04 1.80051e+04 1.71884e+02 3.44767e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62142e+04 -2.17288e+03 -2.58750e+05 6.29366e+02 -1.43686e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59949e+04 -8.76906e+04 8.75873e+05 2.99717e+02 9.33033e+01 Constr. rmsd 2.94376e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25281999 vol min/aver 0.351! load imb.: force 12.3% pme mesh/force 1.080 Step Time 25282000 50564.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43750e+03 2.48828e+04 1.78967e+04 1.76647e+02 3.40709e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61071e+04 -2.72519e+03 -2.57988e+05 6.06743e+02 -1.43199e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55577e+04 -8.76414e+04 8.75979e+05 2.97377e+02 4.44337e+02 Constr. rmsd 3.20697e-06 DD step 25282999 vol min/aver 0.334 load imb.: force 14.0% pme mesh/force 1.104 Step Time 25283000 50566.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54391e+03 2.43834e+04 1.77795e+04 1.87223e+02 3.40803e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61346e+04 -2.28084e+03 -2.58237e+05 6.05917e+02 -1.43476e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59517e+04 -8.75238e+04 8.75903e+05 2.99486e+02 -1.25023e+02 Constr. rmsd 2.93580e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25283999 vol min/aver 0.337! load imb.: force 12.7% pme mesh/force 1.122 Step Time 25284000 50568.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48906e+03 2.44355e+04 1.78899e+04 1.61333e+02 3.30798e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57039e+04 -1.86702e+03 -2.58709e+05 6.43570e+02 -1.43945e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52395e+04 -8.87053e+04 8.75960e+05 2.95674e+02 -1.65256e+02 Constr. rmsd 2.95523e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25284999 vol min/aver 0.343! load imb.: force 9.3% pme mesh/force 1.090 Step Time 25285000 50570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63735e+03 2.40763e+04 1.78092e+04 2.19993e+02 3.39795e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61964e+04 -2.06146e+03 -2.59128e+05 6.13795e+02 -1.44238e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48073e+04 -8.94311e+04 8.76299e+05 2.93360e+02 -1.98971e+02 Constr. rmsd 2.94091e-06 DD step 25285999 vol min/aver 0.352 load imb.: force 9.5% pme mesh/force 1.070 Step Time 25286000 50572.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45376e+03 2.42166e+04 1.78199e+04 1.27550e+02 3.43364e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60738e+04 -2.46996e+03 -2.59274e+05 5.92674e+02 -1.45026e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49652e+04 -9.00612e+04 8.76132e+05 2.94206e+02 -3.93922e+02 Constr. rmsd 3.01072e-06 DD step 25286999 vol min/aver 0.334 load imb.: force 12.1% pme mesh/force 1.079 Step Time 25287000 50574.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49826e+03 2.45851e+04 1.77635e+04 1.77719e+02 3.49995e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60924e+04 -2.36629e+03 -2.58791e+05 6.35564e+02 -1.43905e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51018e+04 -8.88029e+04 8.76261e+05 2.94936e+02 2.85936e+02 Constr. rmsd 3.03267e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25287999 vol min/aver 0.352! load imb.: force 9.0% pme mesh/force 1.102 Step Time 25288000 50576.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39725e+03 2.45113e+04 1.79963e+04 2.12416e+02 3.44674e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57654e+04 -2.43155e+03 -2.58372e+05 6.39605e+02 -1.43835e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59250e+04 -8.79096e+04 8.76263e+05 2.99343e+02 2.18827e+02 Constr. rmsd 3.07999e-06 DD step 25288999 vol min/aver 0.354 load imb.: force 11.0% pme mesh/force 1.085 Step Time 25289000 50578.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56221e+03 2.42022e+04 1.78739e+04 1.93898e+02 3.53632e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59049e+04 -2.07444e+03 -2.58915e+05 6.51739e+02 -1.44064e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52140e+04 -8.88502e+04 8.76423e+05 2.95537e+02 4.10413e+02 Constr. rmsd 3.01502e-06 DD step 25289999 vol min/aver 0.342 load imb.: force 8.1% pme mesh/force 1.103 Step Time 25290000 50580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44703e+03 2.42215e+04 1.80152e+04 1.67708e+02 3.55377e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60301e+04 -2.24666e+03 -2.59211e+05 6.23303e+02 -1.44399e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51139e+04 -8.92850e+04 8.76474e+05 2.95001e+02 6.78632e+02 Constr. rmsd 2.91995e-06 DD step 25290999 vol min/aver 0.341 load imb.: force 9.4% pme mesh/force 1.092 Step Time 25291000 50582.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56621e+03 2.46334e+04 1.79190e+04 1.73166e+02 3.40292e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60255e+04 -1.45643e+03 -2.60245e+05 5.84807e+02 -1.44397e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58480e+04 -8.85487e+04 8.76544e+05 2.98930e+02 3.93593e+02 Constr. rmsd 2.95738e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 25291999 vol min/aver 0.348! load imb.: force 10.5% pme mesh/force 1.075 Step Time 25292000 50584.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58549e+03 2.42209e+04 1.79807e+04 1.70477e+02 3.48014e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61578e+04 -2.39062e+03 -2.58599e+05 6.36818e+02 -1.43757e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54045e+04 -8.83525e+04 8.76506e+05 2.96557e+02 2.97908e+01 Constr. rmsd 3.02436e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25292999 vol min/aver 0.354! load imb.: force 12.4% pme mesh/force 1.139 Step Time 25293000 50586.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56453e+03 2.45992e+04 1.79394e+04 1.64802e+02 3.38544e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59156e+04 -2.41594e+03 -2.59195e+05 6.57407e+02 -1.44384e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52541e+04 -8.91303e+04 8.76546e+05 2.95752e+02 -2.08832e+02 Constr. rmsd 2.97862e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 25293999 vol min/aver 0.324! load imb.: force 11.6% pme mesh/force 1.112 Step Time 25294000 50588.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56842e+03 2.45515e+04 1.78026e+04 2.01777e+02 3.22973e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60705e+04 -2.90410e+03 -2.58822e+05 6.23476e+02 -1.44678e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48876e+04 -8.97908e+04 8.76428e+05 2.93790e+02 -5.33458e+02 Constr. rmsd 3.12921e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25294999 vol min/aver 0.361! load imb.: force 13.1% pme mesh/force 1.111 Step Time 25295000 50590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49890e+03 2.37926e+04 1.79434e+04 1.76466e+02 3.47915e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61595e+04 -2.08757e+03 -2.59387e+05 6.33100e+02 -1.44791e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54860e+04 -8.93053e+04 8.76536e+05 2.96993e+02 -2.67847e+02 Constr. rmsd 3.17500e-06 DD step 25295999 vol min/aver 0.338 load imb.: force 10.7% pme mesh/force 1.087 Step Time 25296000 50592.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55472e+03 2.45931e+04 1.78163e+04 1.74526e+02 3.40548e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60460e+04 -1.92862e+03 -2.58611e+05 6.39597e+02 -1.43310e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52366e+04 -8.80729e+04 8.76492e+05 2.95658e+02 -1.41715e+02 Constr. rmsd 3.11320e-06 DD step 25296999 vol min/aver 0.341 load imb.: force 9.7% pme mesh/force 1.100 Step Time 25297000 50594.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59033e+03 2.44152e+04 1.78305e+04 1.82958e+02 3.39037e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63192e+04 -2.37959e+03 -2.58874e+05 6.58650e+02 -1.43866e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52093e+04 -8.86570e+04 8.76441e+05 2.95512e+02 -3.50140e+02 Constr. rmsd 2.98576e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25297999 vol min/aver 0.372! load imb.: force 8.7% pme mesh/force 1.114 Step Time 25298000 50596.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65927e+03 2.44130e+04 1.77768e+04 1.35912e+02 3.34473e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63832e+04 -1.55974e+03 -2.59485e+05 6.80258e+02 -1.43652e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52253e+04 -8.84265e+04 8.76534e+05 2.95598e+02 -1.22461e+02 Constr. rmsd 3.06662e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25298999 vol min/aver 0.356! load imb.: force 11.5% pme mesh/force 1.102 Step Time 25299000 50598.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56138e+03 2.42462e+04 1.79711e+04 1.90388e+02 3.38509e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60919e+04 -1.93223e+03 -2.59196e+05 6.18394e+02 -1.44064e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57653e+04 -8.82986e+04 8.76672e+05 2.98488e+02 -2.05543e+02 Constr. rmsd 3.12792e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25299999 vol min/aver 0.347! load imb.: force 11.0% pme mesh/force 1.103 Step Time 25300000 50600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47844e+03 2.46063e+04 1.79265e+04 1.99197e+02 3.37613e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63708e+04 -2.22331e+03 -2.59304e+05 6.41328e+02 -1.43929e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56031e+04 -8.83256e+04 8.76766e+05 2.97620e+02 2.56552e+01 Constr. rmsd 2.89548e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25300999 vol min/aver 0.358! load imb.: force 9.2% pme mesh/force 1.079 Step Time 25301000 50602.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50613e+03 2.43101e+04 1.79556e+04 1.66858e+02 3.43343e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59572e+04 -2.52378e+03 -2.58321e+05 5.83243e+02 -1.43932e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51447e+04 -8.87872e+04 8.76766e+05 2.95166e+02 -3.05065e+02 Constr. rmsd 3.09769e-06 DD step 25301999 vol min/aver 0.361 load imb.: force 11.1% pme mesh/force 1.087 Step Time 25302000 50604.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39885e+03 2.49676e+04 1.77930e+04 2.22520e+02 3.40133e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60593e+04 -1.91955e+03 -2.58931e+05 6.87459e+02 -1.43320e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44938e+04 -8.88267e+04 8.76697e+05 2.91682e+02 5.42341e+01 Constr. rmsd 2.86262e-06 DD step 25302999 vol min/aver 0.351 load imb.: force 10.1% pme mesh/force 1.099 Step Time 25303000 50606.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34939e+03 2.39414e+04 1.77825e+04 1.53487e+02 3.50995e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61089e+04 -1.49538e+03 -2.59815e+05 6.50391e+02 -1.44814e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62965e+04 -8.85179e+04 8.76767e+05 3.01331e+02 8.49684e+02 Constr. rmsd 2.99133e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25303999 vol min/aver 0.375! load imb.: force 9.7% pme mesh/force 1.092 Step Time 25304000 50608.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52600e+03 2.43936e+04 1.78373e+04 1.73535e+02 3.37330e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58584e+04 -1.50104e+03 -2.59204e+05 6.33970e+02 -1.43909e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55079e+04 -8.84015e+04 8.76814e+05 2.97110e+02 1.05491e+02 Constr. rmsd 2.87209e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25304999 vol min/aver 0.362! load imb.: force 11.6% pme mesh/force 1.081 Step Time 25305000 50610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57515e+03 2.42675e+04 1.77064e+04 2.02993e+02 3.35188e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60840e+04 -1.99593e+03 -2.59056e+05 6.40116e+02 -1.44224e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46071e+04 -8.96169e+04 8.76782e+05 2.92288e+02 -3.23393e+02 Constr. rmsd 2.99863e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 25305999 vol min/aver 0.363! load imb.: force 10.1% pme mesh/force 1.098 Step Time 25306000 50612.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47918e+03 2.43049e+04 1.79635e+04 1.89779e+02 3.44811e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62968e+04 -2.01957e+03 -2.59371e+05 6.02536e+02 -1.44106e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54681e+04 -8.86377e+04 8.76996e+05 2.96897e+02 3.57261e+01 Constr. rmsd 2.93474e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 25306999 vol min/aver 0.347! load imb.: force 12.9% pme mesh/force 1.119 Step Time 25307000 50614.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61138e+03 2.47067e+04 1.77759e+04 1.96501e+02 3.31175e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59213e+04 -1.79786e+03 -2.59191e+05 6.43864e+02 -1.43822e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52479e+04 -8.85736e+04 8.76823e+05 2.95719e+02 -2.06227e+02 Constr. rmsd 2.91492e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25307999 vol min/aver 0.352! load imb.: force 12.7% pme mesh/force 1.111 Step Time 25308000 50616.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50219e+03 2.44196e+04 1.79406e+04 1.89894e+02 3.36470e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63095e+04 -2.35685e+03 -2.59110e+05 6.29509e+02 -1.44110e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53798e+04 -8.87306e+04 8.77012e+05 2.96425e+02 -1.22256e+02 Constr. rmsd 3.05038e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25308999 vol min/aver 0.352! load imb.: force 9.9% pme mesh/force 1.078 Step Time 25309000 50618.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65407e+03 2.39901e+04 1.77866e+04 2.13517e+02 3.52813e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66145e+04 -2.31297e+03 -2.59732e+05 6.49383e+02 -1.44609e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59418e+04 -8.86669e+04 8.77179e+05 2.99433e+02 -4.50870e+02 Constr. rmsd 3.14161e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25309999 vol min/aver 0.363! load imb.: force 10.5% pme mesh/force 1.100 Step Time 25310000 50620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57430e+03 2.42425e+04 1.78527e+04 2.17706e+02 3.31525e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60864e+04 -1.85207e+03 -2.60003e+05 6.49393e+02 -1.44917e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49558e+04 -8.99610e+04 8.77180e+05 2.94155e+02 -3.33291e+02 Constr. rmsd 2.96849e-06 DD step 25310999 vol min/aver 0.351 load imb.: force 12.5% pme mesh/force 1.106 Step Time 25311000 50622.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68279e+03 2.43942e+04 1.80753e+04 1.81434e+02 3.39402e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61500e+04 -2.53568e+03 -2.58723e+05 6.55021e+02 -1.43726e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49670e+04 -8.87593e+04 8.77273e+05 2.94215e+02 -6.77823e+02 Constr. rmsd 2.92869e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 25311999 vol min/aver 0.358! load imb.: force 11.6% pme mesh/force 1.113 Step Time 25312000 50624.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44159e+03 2.45581e+04 1.78806e+04 1.50458e+02 3.47849e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63275e+04 -2.01016e+03 -2.59473e+05 6.55788e+02 -1.43991e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59062e+04 -8.80849e+04 8.77264e+05 2.99242e+02 2.17142e+02 Constr. rmsd 3.06655e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 25312999 vol min/aver 0.363! load imb.: force 10.2% pme mesh/force 1.114 Step Time 25313000 50626.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57714e+03 2.43122e+04 1.77724e+04 1.78055e+02 3.45007e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62755e+04 -1.79514e+03 -2.59750e+05 6.32472e+02 -1.44348e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56481e+04 -8.86996e+04 8.77238e+05 2.97861e+02 4.78431e+02 Constr. rmsd 2.94709e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25313999 vol min/aver 0.360! load imb.: force 13.5% pme mesh/force 1.098 Step Time 25314000 50628.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35747e+03 2.42332e+04 1.77423e+04 2.18380e+02 3.44873e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61699e+04 -2.11204e+03 -2.58859e+05 6.44926e+02 -1.44156e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44770e+04 -8.96788e+04 8.77054e+05 2.91592e+02 -1.13183e+01 Constr. rmsd 2.99965e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 25314999 vol min/aver 0.366! load imb.: force 10.7% pme mesh/force 1.112 Step Time 25315000 50630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55425e+03 2.39518e+04 1.76673e+04 1.78770e+02 3.52434e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61156e+04 -1.96317e+03 -2.59451e+05 6.02376e+02 -1.44820e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44946e+04 -9.03253e+04 8.77209e+05 2.91687e+02 -1.35751e+02 Constr. rmsd 2.93281e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 25315999 vol min/aver 0.368! load imb.: force 10.2% pme mesh/force 1.121 Step Time 25316000 50632.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49692e+03 2.48151e+04 1.77574e+04 1.71204e+02 3.38474e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61793e+04 -1.68005e+03 -2.59901e+05 6.26100e+02 -1.44150e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58678e+04 -8.82824e+04 8.77224e+05 2.99037e+02 -2.15708e+01 Constr. rmsd 2.91926e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 25316999 vol min/aver 0.369! load imb.: force 11.5% pme mesh/force 1.111 Step Time 25317000 50634.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57321e+03 2.40830e+04 1.76117e+04 2.34904e+02 3.36571e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63634e+04 -2.03402e+03 -2.58992e+05 6.25576e+02 -1.44169e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59674e+04 -8.82015e+04 8.77310e+05 2.99570e+02 -4.47075e+01 Constr. rmsd 3.03218e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25317999 vol min/aver 0.382! load imb.: force 14.6% pme mesh/force 1.021 Step Time 25318000 50636.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46132e+03 2.44214e+04 1.77763e+04 1.72537e+02 3.42100e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64486e+04 -1.28447e+03 -2.60537e+05 6.28950e+02 -1.44492e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56297e+04 -8.88619e+04 8.77486e+05 2.97762e+02 1.36092e+02 Constr. rmsd 2.99941e-06 DD step 25318999 vol min/aver 0.359 load imb.: force 10.3% pme mesh/force 1.093 Step Time 25319000 50638.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51073e+03 2.40351e+04 1.79817e+04 1.87160e+02 3.41720e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65592e+04 -1.51421e+03 -2.60357e+05 6.36850e+02 -1.44543e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47764e+04 -8.97670e+04 8.77487e+05 2.93195e+02 -1.65036e+02 Constr. rmsd 3.00936e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25319999 vol min/aver 0.357! load imb.: force 10.3% pme mesh/force 1.130 Step Time 25320000 50640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61003e+03 2.43801e+04 1.78914e+04 2.34828e+02 3.37819e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63382e+04 -1.70670e+03 -2.60206e+05 6.76497e+02 -1.44403e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54916e+04 -8.89115e+04 8.77575e+05 2.97023e+02 -3.11370e+02 Constr. rmsd 3.20598e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25320999 vol min/aver 0.358! load imb.: force 9.4% pme mesh/force 1.073 Step Time 25321000 50642.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72918e+03 2.41604e+04 1.79436e+04 1.63605e+02 3.38159e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66679e+04 -2.23058e+03 -2.59967e+05 6.73176e+02 -1.44478e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61398e+04 -8.83384e+04 8.77564e+05 3.00493e+02 -5.73982e+02 Constr. rmsd 2.95485e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25321999 vol min/aver 0.349! load imb.: force 11.8% pme mesh/force 1.099 Step Time 25322000 50644.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51463e+03 2.45386e+04 1.77109e+04 1.53191e+02 3.40678e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62042e+04 -2.03384e+03 -2.59548e+05 6.76614e+02 -1.44377e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60220e+04 -8.83554e+04 8.77612e+05 2.99862e+02 -5.16565e+01 Constr. rmsd 3.07428e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25322999 vol min/aver 0.361! load imb.: force 11.3% pme mesh/force 1.083 Step Time 25323000 50646.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49265e+03 2.43818e+04 1.76283e+04 2.04389e+02 3.43175e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64479e+04 -1.81626e+03 -2.59742e+05 5.93613e+02 -1.44377e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54481e+04 -8.89293e+04 8.77634e+05 2.96790e+02 1.72950e+02 Constr. rmsd 2.96105e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25323999 vol min/aver 0.358! load imb.: force 7.9% pme mesh/force 1.083 Step Time 25324000 50648.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54857e+03 2.40700e+04 1.77977e+04 1.70988e+02 3.30655e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63507e+04 -1.61565e+03 -2.60433e+05 6.44521e+02 -1.45160e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51342e+04 -9.00254e+04 8.77673e+05 2.95110e+02 -2.21586e+02 Constr. rmsd 3.03328e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 25324999 vol min/aver 0.362! load imb.: force 9.0% pme mesh/force 1.075 Step Time 25325000 50650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42678e+03 2.35453e+04 1.77494e+04 1.64959e+02 3.44401e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65965e+04 -1.19538e+03 -2.61377e+05 6.20698e+02 -1.46024e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48972e+04 -9.11271e+04 8.77777e+05 2.93842e+02 2.51815e+02 Constr. rmsd 3.00134e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25325999 vol min/aver 0.344! load imb.: force 12.2% pme mesh/force 1.111 Step Time 25326000 50652.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36423e+03 2.41419e+04 1.77979e+04 1.91575e+02 3.49389e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63752e+04 -2.27133e+03 -2.59778e+05 6.20554e+02 -1.45064e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53019e+04 -8.97617e+04 8.77886e+05 2.96008e+02 5.69810e+01 Constr. rmsd 3.11541e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25326999 vol min/aver 0.358! load imb.: force 10.0% pme mesh/force 1.132 Step Time 25327000 50654.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49520e+03 2.45153e+04 1.79713e+04 1.73685e+02 3.38673e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63342e+04 -1.19182e+03 -2.60345e+05 6.16487e+02 -1.44044e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49917e+04 -8.90523e+04 8.77877e+05 2.94347e+02 3.33424e+02 Constr. rmsd 3.03390e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 25327999 vol min/aver 0.359! load imb.: force 13.0% pme mesh/force 1.039 Step Time 25328000 50656.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50134e+03 2.42948e+04 1.79233e+04 2.42750e+02 3.43002e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63297e+04 -1.41950e+03 -2.60090e+05 6.40385e+02 -1.44147e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55562e+04 -8.85911e+04 8.77832e+05 2.97369e+02 5.91255e+02 Constr. rmsd 3.00071e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 25328999 vol min/aver 0.373! load imb.: force 11.8% pme mesh/force 1.080 Step Time 25329000 50658.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32566e+03 2.45250e+04 1.78376e+04 1.77258e+02 3.30956e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62955e+04 -1.80949e+03 -2.59808e+05 6.68402e+02 -1.44478e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54036e+04 -8.90745e+04 8.77804e+05 2.96552e+02 -3.41068e+02 Constr. rmsd 2.97143e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25329999 vol min/aver 0.351! load imb.: force 11.6% pme mesh/force 1.104 Step Time 25330000 50660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39816e+03 2.44954e+04 1.80236e+04 1.99007e+02 3.53026e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60753e+04 -1.79886e+03 -2.59285e+05 5.97995e+02 -1.43764e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52669e+04 -8.84974e+04 8.77778e+05 2.95820e+02 3.75314e+02 Constr. rmsd 3.00477e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25330999 vol min/aver 0.336! load imb.: force 12.1% pme mesh/force 1.132 Step Time 25331000 50662.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63832e+03 2.43116e+04 1.79536e+04 2.20277e+02 3.29783e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62242e+04 -2.24345e+03 -2.58958e+05 6.44506e+02 -1.43911e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51044e+04 -8.88067e+04 8.77777e+05 2.94950e+02 1.62588e+01 Constr. rmsd 2.89427e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25331999 vol min/aver 0.345! load imb.: force 12.3% pme mesh/force 1.099 Step Time 25332000 50664.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63310e+03 2.45151e+04 1.78599e+04 1.85174e+02 3.37249e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62372e+04 -1.67891e+03 -2.59236e+05 6.45582e+02 -1.43467e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56249e+04 -8.78418e+04 8.77778e+05 2.97736e+02 -2.20136e+02 Constr. rmsd 3.06576e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25332999 vol min/aver 0.366! load imb.: force 9.9% pme mesh/force 1.132 Step Time 25333000 50666.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56026e+03 2.40133e+04 1.78842e+04 2.06834e+02 3.43955e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62549e+04 -1.90291e+03 -2.59243e+05 6.46140e+02 -1.44141e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62382e+04 -8.79024e+04 8.77848e+05 3.01019e+02 -1.90782e+02 Constr. rmsd 2.88836e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25333999 vol min/aver 0.354! load imb.: force 14.7% pme mesh/force 1.079 Step Time 25334000 50668.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38026e+03 2.44245e+04 1.80238e+04 2.02333e+02 3.46057e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60509e+04 -2.09156e+03 -2.59592e+05 6.08971e+02 -1.44532e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49516e+04 -8.95809e+04 8.77990e+05 2.94132e+02 -3.21857e+02 Constr. rmsd 3.07402e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 25334999 vol min/aver 0.360! load imb.: force 10.4% pme mesh/force 1.101 Step Time 25335000 50670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56843e+03 2.45943e+04 1.79170e+04 1.45168e+02 3.43696e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61945e+04 -1.47790e+03 -2.59885e+05 6.00440e+02 -1.43906e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56185e+04 -8.82872e+04 8.77936e+05 2.97702e+02 -1.41464e+02 Constr. rmsd 3.08286e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 25335999 vol min/aver 0.347! load imb.: force 11.5% pme mesh/force 1.082 Step Time 25336000 50672.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56688e+03 2.44091e+04 1.79163e+04 2.21176e+02 3.40981e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61638e+04 -1.70946e+03 -2.59245e+05 6.19695e+02 -1.43648e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54204e+04 -8.82272e+04 8.77899e+05 2.96642e+02 -8.21909e+01 Constr. rmsd 3.00729e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 25336999 vol min/aver 0.366! load imb.: force 10.9% pme mesh/force 1.076 Step Time 25337000 50674.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60254e+03 2.46971e+04 1.80035e+04 1.73131e+02 3.43420e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62599e+04 -2.30059e+03 -2.58889e+05 6.22311e+02 -1.43397e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51038e+04 -8.82933e+04 8.78122e+05 2.94947e+02 1.92264e+02 Constr. rmsd 2.89443e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 25337999 vol min/aver 0.375! load imb.: force 10.9% pme mesh/force 1.097 Step Time 25338000 50676.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57969e+03 2.36393e+04 1.79839e+04 1.68747e+02 3.51374e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66034e+04 -1.43736e+03 -2.60287e+05 6.09507e+02 -1.44626e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54224e+04 -8.92034e+04 8.78152e+05 2.96653e+02 1.52714e+02 Constr. rmsd 2.96266e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25338999 vol min/aver 0.377! load imb.: force 10.8% pme mesh/force 1.096 Step Time 25339000 50678.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60611e+03 2.44939e+04 1.80593e+04 1.82590e+02 3.36872e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61779e+04 -2.57168e+03 -2.58336e+05 6.33173e+02 -1.43386e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59386e+04 -8.74475e+04 8.78277e+05 2.99416e+02 -3.83980e+02 Constr. rmsd 2.91683e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25339999 vol min/aver 0.362! load imb.: force 14.6% pme mesh/force 1.097 Step Time 25340000 50680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49427e+03 2.38716e+04 1.78899e+04 2.01270e+02 3.55642e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64322e+04 -1.57180e+03 -2.59892e+05 6.54733e+02 -1.44364e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54346e+04 -8.89290e+04 8.78228e+05 2.96718e+02 1.38561e+02 Constr. rmsd 3.22264e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25340999 vol min/aver 0.345! load imb.: force 12.9% pme mesh/force 1.094 Step Time 25341000 50682.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50100e+03 2.42127e+04 1.78877e+04 2.09056e+02 3.48707e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64646e+04 -2.70767e+03 -2.58728e+05 6.03643e+02 -1.44070e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55123e+04 -8.85579e+04 8.78423e+05 2.97134e+02 1.60389e+02 Constr. rmsd 3.08925e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25341999 vol min/aver 0.359! load imb.: force 10.9% pme mesh/force 1.072 Step Time 25342000 50684.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48887e+03 2.45377e+04 1.78523e+04 1.70367e+02 3.37615e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61120e+04 -1.97041e+03 -2.59072e+05 6.33052e+02 -1.43872e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61476e+04 -8.77239e+04 8.78435e+05 3.00534e+02 2.18685e+02 Constr. rmsd 3.15440e-06 DD step 25342999 vol min/aver 0.359 load imb.: force 9.8% pme mesh/force 1.100 Step Time 25343000 50686.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51680e+03 2.41610e+04 1.78467e+04 1.65438e+02 3.33901e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62028e+04 -2.53672e+03 -2.58792e+05 6.32419e+02 -1.44465e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51907e+04 -8.92742e+04 8.78545e+05 2.95412e+02 -1.83958e+02 Constr. rmsd 2.99099e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25343999 vol min/aver 0.362! load imb.: force 9.5% pme mesh/force 1.086 Step Time 25344000 50688.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49136e+03 2.39076e+04 1.78300e+04 1.88233e+02 3.50518e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63045e+04 -2.63031e+03 -2.59012e+05 6.11669e+02 -1.44803e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49046e+04 -8.98986e+04 8.78493e+05 2.93881e+02 -1.02548e+02 Constr. rmsd 2.96537e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25344999 vol min/aver 0.358! load imb.: force 9.7% pme mesh/force 1.055 Step Time 25345000 50690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42479e+03 2.41530e+04 1.77066e+04 1.70691e+02 3.45203e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62305e+04 -2.37452e+03 -2.58767e+05 6.34889e+02 -1.44369e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55285e+04 -8.88401e+04 8.78456e+05 2.97220e+02 -5.99507e+00 Constr. rmsd 3.09723e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25345999 vol min/aver 0.363! load imb.: force 10.9% pme mesh/force 1.079 Step Time 25346000 50692.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36670e+03 2.42476e+04 1.78450e+04 2.06495e+02 3.37875e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60013e+04 -2.64310e+03 -2.58576e+05 5.98673e+02 -1.44574e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53885e+04 -8.91856e+04 8.78484e+05 2.96471e+02 -1.48901e+02 Constr. rmsd 2.96804e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 25346999 vol min/aver 0.365! load imb.: force 8.9% pme mesh/force 1.065 Step Time 25347000 50694.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61227e+03 2.42492e+04 1.78284e+04 1.85036e+02 3.43775e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61485e+04 -1.51644e+03 -2.60134e+05 6.14045e+02 -1.44576e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52255e+04 -8.93502e+04 8.78680e+05 2.95599e+02 6.08320e+02 Constr. rmsd 2.84324e-06 DD step 25347999 vol min/aver 0.351 load imb.: force 18.9% pme mesh/force 1.055 Step Time 25348000 50696.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55075e+03 2.40509e+04 1.77556e+04 1.75240e+02 3.41447e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63046e+04 -2.04531e+03 -2.59192e+05 6.16000e+02 -1.44369e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50664e+04 -8.93030e+04 8.78720e+05 2.94747e+02 2.48114e+02 Constr. rmsd 2.83520e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25348999 vol min/aver 0.353! load imb.: force 14.0% pme mesh/force 1.107 Step Time 25349000 50698.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68030e+03 2.44381e+04 1.78904e+04 2.06967e+02 3.47665e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62992e+04 -2.37628e+03 -2.58834e+05 6.38635e+02 -1.43580e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55467e+04 -8.80336e+04 8.78522e+05 2.97318e+02 1.34866e+01 Constr. rmsd 3.00709e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25349999 vol min/aver 0.356! load imb.: force 8.3% pme mesh/force 1.101 Step Time 25350000 50700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45408e+03 2.44773e+04 1.79169e+04 1.77612e+02 3.51967e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61927e+04 -1.92509e+03 -2.59039e+05 6.24488e+02 -1.43601e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50178e+04 -8.85835e+04 8.78620e+05 2.94487e+02 9.50187e+01 Constr. rmsd 2.99197e-06 DD step 25350999 vol min/aver 0.362 load imb.: force 8.9% pme mesh/force 1.108 Step Time 25351000 50702.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41571e+03 2.44109e+04 1.76929e+04 1.88566e+02 3.44688e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62527e+04 -2.23815e+03 -2.59572e+05 6.12910e+02 -1.44790e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55472e+04 -8.92425e+04 8.78690e+05 2.97320e+02 5.84387e+02 Constr. rmsd 2.97767e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25351999 vol min/aver 0.343! load imb.: force 9.5% pme mesh/force 1.097 Step Time 25352000 50704.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69224e+03 2.42391e+04 1.78184e+04 1.66199e+02 3.42984e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62029e+04 -1.80058e+03 -2.59242e+05 5.98699e+02 -1.43895e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49898e+04 -8.89049e+04 8.78783e+05 2.94337e+02 1.62341e+02 Constr. rmsd 3.00595e-06 DD step 25352999 vol min/aver 0.377 load imb.: force 8.4% pme mesh/force 1.101 Step Time 25353000 50706.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61506e+03 2.42667e+04 1.78101e+04 1.98442e+02 3.45396e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60081e+04 -2.35088e+03 -2.58371e+05 6.43743e+02 -1.43726e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51379e+04 -8.85883e+04 8.78764e+05 2.95130e+02 -8.97270e+01 Constr. rmsd 2.96403e-06 DD step 25353999 vol min/aver 0.358 load imb.: force 11.4% pme mesh/force 1.119 Step Time 25354000 50708.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53087e+03 2.45023e+04 1.78107e+04 1.99682e+02 3.43163e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62097e+04 -1.42120e+03 -2.59889e+05 6.21430e+02 -1.44004e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53497e+04 -8.86543e+04 8.78855e+05 2.96263e+02 3.82027e+01 Constr. rmsd 2.90819e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 25354999 vol min/aver 0.349! load imb.: force 11.9% pme mesh/force 1.074 Step Time 25355000 50710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39554e+03 2.41721e+04 1.78443e+04 1.76275e+02 3.49915e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62369e+04 -2.15504e+03 -2.59079e+05 6.19728e+02 -1.44290e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56098e+04 -8.86806e+04 8.78744e+05 2.97655e+02 9.70927e+01 Constr. rmsd 2.95638e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 25355999 vol min/aver 0.355! load imb.: force 9.4% pme mesh/force 1.090 Step Time 25356000 50712.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45851e+03 2.43729e+04 1.78242e+04 1.46221e+02 3.43723e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61274e+04 -2.15374e+03 -2.58862e+05 5.97745e+02 -1.44051e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55295e+04 -8.85215e+04 8.78814e+05 2.97226e+02 1.32369e+02 Constr. rmsd 2.94915e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 25356999 vol min/aver 0.351! load imb.: force 8.7% pme mesh/force 1.088 Step Time 25357000 50714.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25051e+03 2.42848e+04 1.80327e+04 2.07238e+02 3.49788e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61527e+04 -1.63389e+03 -2.59795e+05 6.10708e+02 -1.44392e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53662e+04 -8.90263e+04 8.78872e+05 2.96352e+02 4.31740e+02 Constr. rmsd 2.97128e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25357999 vol min/aver 0.368! load imb.: force 11.3% pme mesh/force 1.090 Step Time 25358000 50716.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66108e+03 2.44108e+04 1.78609e+04 2.25869e+02 3.37848e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61069e+04 -2.24471e+03 -2.58927e+05 6.15848e+02 -1.43912e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50333e+04 -8.88786e+04 8.78801e+05 2.94570e+02 3.54536e+01 Constr. rmsd 2.92982e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25358999 vol min/aver 0.372! load imb.: force 11.7% pme mesh/force 1.063 Step Time 25359000 50718.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.87812e+03 2.43456e+04 1.77284e+04 1.67451e+02 3.30792e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59788e+04 -2.46852e+03 -2.57971e+05 6.24309e+02 -1.43408e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61817e+04 -8.72268e+04 8.78815e+05 3.00717e+02 -4.63197e+02 Constr. rmsd 2.94580e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25359999 vol min/aver 0.354! load imb.: force 10.3% pme mesh/force 1.115 Step Time 25360000 50720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.77488e+03 2.42807e+04 1.77426e+04 2.17028e+02 3.47191e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62859e+04 -2.15402e+03 -2.59198e+05 6.01554e+02 -1.43977e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57063e+04 -8.82708e+04 8.78843e+05 2.98172e+02 -2.79363e+02 Constr. rmsd 2.97884e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25360999 vol min/aver 0.334! load imb.: force 11.4% pme mesh/force 1.117 Step Time 25361000 50722.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49052e+03 2.41135e+04 1.76476e+04 1.58731e+02 3.49172e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64289e+04 -2.38057e+03 -2.58547e+05 6.20898e+02 -1.43976e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62721e+04 -8.77041e+04 8.78942e+05 3.01200e+02 2.32513e+02 Constr. rmsd 3.13044e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 25361999 vol min/aver 0.337! load imb.: force 11.4% pme mesh/force 1.091 Step Time 25362000 50724.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48141e+03 2.45261e+04 1.78594e+04 2.01216e+02 3.33367e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59385e+04 -2.48740e+03 -2.58227e+05 6.13222e+02 -1.43760e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55052e+04 -8.82552e+04 8.79030e+05 2.97095e+02 -2.63485e+02 Constr. rmsd 3.01086e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 25362999 vol min/aver 0.341! load imb.: force 12.2% pme mesh/force 1.113 Step Time 25363000 50726.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52892e+03 2.40022e+04 1.78091e+04 1.92845e+02 3.32063e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58700e+04 -2.31551e+03 -2.59117e+05 6.26030e+02 -1.45082e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57721e+04 -8.93103e+04 8.79136e+05 2.98524e+02 -8.35506e+02 Constr. rmsd 2.94973e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 25363999 vol min/aver 0.357! load imb.: force 10.6% pme mesh/force 1.101 Step Time 25364000 50728.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43989e+03 2.41499e+04 1.76389e+04 1.64642e+02 3.46115e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60568e+04 -2.29506e+03 -2.58839e+05 5.75020e+02 -1.44648e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52249e+04 -8.94228e+04 8.79112e+05 2.95595e+02 -4.07904e+02 Constr. rmsd 2.96430e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 25364999 vol min/aver 0.378! load imb.: force 8.4% pme mesh/force 1.084 Step Time 25365000 50730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38633e+03 2.39506e+04 1.77262e+04 1.58462e+02 3.58151e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60633e+04 -1.69054e+03 -2.59527e+05 6.26190e+02 -1.44725e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53107e+04 -8.94146e+04 8.79366e+05 2.96055e+02 5.26010e+02 Constr. rmsd 3.01827e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 25365999 vol min/aver 0.363! load imb.: force 8.1% pme mesh/force 1.090 Step Time 25366000 50732.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63413e+03 2.41388e+04 1.76440e+04 1.74064e+02 3.32654e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61571e+04 -2.40894e+03 -2.58765e+05 6.07038e+02 -1.44493e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55794e+04 -8.89133e+04 8.79384e+05 2.97493e+02 -1.65301e+02 Constr. rmsd 3.03813e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25366999 vol min/aver 0.370! load imb.: force 10.0% pme mesh/force 1.104 Step Time 25367000 50734.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52354e+03 2.45419e+04 1.78879e+04 1.72832e+02 3.48103e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62302e+04 -2.16364e+03 -2.59306e+05 6.19805e+02 -1.44013e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46717e+04 -8.93410e+04 8.79486e+05 2.92634e+02 -1.95151e+02 Constr. rmsd 2.92630e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25367999 vol min/aver 0.359! load imb.: force 8.7% pme mesh/force 1.108 Step Time 25368000 50736.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50081e+03 2.42006e+04 1.77257e+04 1.83954e+02 3.43350e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62620e+04 -1.80639e+03 -2.59985e+05 6.19109e+02 -1.44866e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54306e+04 -8.94354e+04 8.79396e+05 2.96696e+02 1.58034e+02 Constr. rmsd 2.93943e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 25368999 vol min/aver 0.353! load imb.: force 9.1% pme mesh/force 1.123 Step Time 25369000 50738.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59911e+03 2.41066e+04 1.80138e+04 1.88326e+02 3.38346e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61953e+04 -2.02148e+03 -2.59366e+05 6.34775e+02 -1.44266e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52880e+04 -8.89783e+04 8.79478e+05 2.95933e+02 2.17235e+02 Constr. rmsd 2.95694e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25369999 vol min/aver 0.366! load imb.: force 7.8% pme mesh/force 1.084 Step Time 25370000 50740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48515e+03 2.40490e+04 1.80451e+04 1.83857e+02 3.45251e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62874e+04 -2.32711e+03 -2.59481e+05 5.92290e+02 -1.44712e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49533e+04 -8.97591e+04 8.79528e+05 2.94141e+02 -2.15705e+01 Constr. rmsd 2.99857e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 25370999 vol min/aver 0.358! load imb.: force 12.8% pme mesh/force 1.080 Step Time 25371000 50742.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36831e+03 2.44501e+04 1.79469e+04 1.45244e+02 3.39308e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59845e+04 -1.81028e+03 -2.59272e+05 6.47013e+02 -1.44147e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51096e+04 -8.90370e+04 8.79583e+05 2.94978e+02 1.46904e+02 Constr. rmsd 3.00104e-06 DD step 25371999 vol min/aver 0.349 load imb.: force 10.7% pme mesh/force 1.093 Step Time 25372000 50744.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41632e+03 2.44205e+04 1.77601e+04 2.19468e+02 3.37124e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61734e+04 -2.29930e+03 -2.59169e+05 6.64022e+02 -1.44443e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51884e+04 -8.92548e+04 8.79650e+05 2.95400e+02 9.62798e+01 Constr. rmsd 3.06112e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25372999 vol min/aver 0.361! load imb.: force 10.8% pme mesh/force 1.083 Step Time 25373000 50746.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33405e+03 2.44358e+04 1.78428e+04 1.64219e+02 3.39585e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62817e+04 -1.88851e+03 -2.59999e+05 6.26159e+02 -1.44807e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54876e+04 -8.93194e+04 8.79555e+05 2.97002e+02 1.82342e+02 Constr. rmsd 2.95343e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 25373999 vol min/aver 0.366! load imb.: force 10.3% pme mesh/force 1.095 Step Time 25374000 50748.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56989e+03 2.44372e+04 1.78857e+04 1.29486e+02 3.47818e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64212e+04 -2.14251e+03 -2.59528e+05 6.47698e+02 -1.44101e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47596e+04 -8.93419e+04 8.79678e+05 2.93105e+02 -4.25910e+01 Constr. rmsd 2.83649e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25374999 vol min/aver 0.358! load imb.: force 12.1% pme mesh/force 1.064 Step Time 25375000 50750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46457e+03 2.43747e+04 1.78222e+04 1.75243e+02 3.43314e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62636e+04 -1.23616e+03 -2.60360e+05 6.61805e+02 -1.44401e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49619e+04 -8.94393e+04 8.79678e+05 2.94187e+02 2.22193e+02 Constr. rmsd 2.91134e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 25375999 vol min/aver 0.354! load imb.: force 8.9% pme mesh/force 1.077 Step Time 25376000 50752.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36385e+03 2.44359e+04 1.77935e+04 1.84297e+02 3.39823e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61985e+04 -2.49893e+03 -2.58984e+05 6.30435e+02 -1.44478e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49684e+04 -8.95099e+04 8.79756e+05 2.94223e+02 -5.41220e+00 Constr. rmsd 2.96090e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25376999 vol min/aver 0.372! load imb.: force 11.3% pme mesh/force 1.106 Step Time 25377000 50754.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37712e+03 2.43819e+04 1.78554e+04 1.86816e+02 3.34606e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61906e+04 -1.70600e+03 -2.60046e+05 6.59553e+02 -1.44754e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47456e+04 -9.00084e+04 8.79847e+05 2.93030e+02 2.67044e+01 Constr. rmsd 2.99341e-06 DD step 25377999 vol min/aver 0.383 load imb.: force 7.9% pme mesh/force 1.095 Step Time 25378000 50756.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37477e+03 2.42249e+04 1.78221e+04 1.49976e+02 3.41521e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58352e+04 -2.22258e+03 -2.59286e+05 6.09496e+02 -1.45077e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52457e+04 -8.98314e+04 8.79874e+05 2.95707e+02 -2.67033e+02 Constr. rmsd 2.96177e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25378999 vol min/aver 0.364! load imb.: force 9.6% pme mesh/force 1.107 Step Time 25379000 50758.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41647e+03 2.40231e+04 1.77669e+04 1.85112e+02 3.42234e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62824e+04 -2.25429e+03 -2.59539e+05 6.51818e+02 -1.45045e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46952e+04 -9.03497e+04 8.79810e+05 2.92760e+02 1.22751e+02 Constr. rmsd 2.88139e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25379999 vol min/aver 0.344! load imb.: force 11.6% pme mesh/force 1.090 Step Time 25380000 50760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38984e+03 2.41062e+04 1.76540e+04 2.30559e+02 3.41437e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60152e+04 -2.49046e+03 -2.59320e+05 6.22145e+02 -1.45378e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44464e+04 -9.09318e+04 8.79864e+05 2.91428e+02 5.98432e+01 Constr. rmsd 2.88541e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25380999 vol min/aver 0.370! load imb.: force 8.3% pme mesh/force 1.128 Step Time 25381000 50762.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52059e+03 2.46423e+04 1.76697e+04 1.70020e+02 3.30404e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60342e+04 -2.60116e+03 -2.58078e+05 6.14714e+02 -1.43724e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50826e+04 -8.86411e+04 8.79896e+05 2.94834e+02 -2.61360e+02 Constr. rmsd 2.93393e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 25381999 vol min/aver 0.372! load imb.: force 20.2% pme mesh/force 1.021 Step Time 25382000 50764.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46473e+03 2.40822e+04 1.76704e+04 2.08711e+02 3.49914e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61182e+04 -1.90733e+03 -2.59717e+05 6.59315e+02 -1.44921e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42589e+04 -9.06625e+04 8.79942e+05 2.90425e+02 4.14815e+02 Constr. rmsd 2.91263e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25382999 vol min/aver 0.374! load imb.: force 8.2% pme mesh/force 1.071 Step Time 25383000 50766.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27201e+03 2.44335e+04 1.76592e+04 1.66047e+02 3.50362e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58603e+04 -2.69414e+03 -2.58120e+05 6.54457e+02 -1.44265e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47101e+04 -8.95547e+04 8.79967e+05 2.92840e+02 1.73347e+02 Constr. rmsd 2.90928e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 25383999 vol min/aver 0.379! load imb.: force 11.1% pme mesh/force 1.083 Step Time 25384000 50768.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51325e+03 2.41263e+04 1.76712e+04 2.02788e+02 3.45616e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60861e+04 -1.47807e+03 -2.60382e+05 6.44562e+02 -1.45160e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49640e+04 -9.01962e+04 8.80083e+05 2.94199e+02 4.49156e+02 Constr. rmsd 2.93851e-06 DD step 25384999 vol min/aver 0.352 load imb.: force 10.2% pme mesh/force 1.098 Step Time 25385000 50770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35246e+03 2.39976e+04 1.76372e+04 2.18736e+02 3.48096e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60683e+04 -1.92555e+03 -2.59786e+05 5.83080e+02 -1.45373e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52224e+04 -9.01503e+04 8.80048e+05 2.95582e+02 1.28204e+02 Constr. rmsd 2.98464e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25385999 vol min/aver 0.365! load imb.: force 9.8% pme mesh/force 1.096 Step Time 25386000 50772.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51319e+03 2.43421e+04 1.79600e+04 2.02000e+02 3.41439e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59657e+04 -2.16824e+03 -2.58918e+05 6.02405e+02 -1.44087e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52171e+04 -8.88697e+04 8.80078e+05 2.95554e+02 1.99410e+02 Constr. rmsd 3.11421e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25386999 vol min/aver 0.380! load imb.: force 10.4% pme mesh/force 1.105 Step Time 25387000 50774.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38238e+03 2.41018e+04 1.78050e+04 1.97637e+02 3.47268e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61217e+04 -1.92344e+03 -2.58579e+05 6.68290e+02 -1.43753e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52849e+04 -8.84679e+04 8.79935e+05 2.95917e+02 1.39689e+02 Constr. rmsd 3.03728e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 25387999 vol min/aver 0.360! load imb.: force 9.2% pme mesh/force 1.093 Step Time 25388000 50776.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29864e+03 2.47747e+04 1.78742e+04 1.68648e+02 3.48718e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59111e+04 -2.22450e+03 -2.58999e+05 6.25156e+02 -1.44084e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60677e+04 -8.80162e+04 8.79967e+05 3.00106e+02 1.13199e+02 Constr. rmsd 3.17002e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25388999 vol min/aver 0.353! load imb.: force 8.2% pme mesh/force 1.062 Step Time 25389000 50778.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56531e+03 2.40565e+04 1.77539e+04 1.77515e+02 3.44188e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60540e+04 -2.20141e+03 -2.58938e+05 6.54286e+02 -1.44436e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50237e+04 -8.94120e+04 8.80160e+05 2.94518e+02 5.07532e+01 Constr. rmsd 2.95045e-06 DD step 25389999 vol min/aver 0.369 load imb.: force 8.4% pme mesh/force 1.087 Step Time 25390000 50780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39398e+03 2.42450e+04 1.77825e+04 2.09099e+02 3.48329e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60361e+04 -2.36497e+03 -2.59339e+05 6.41495e+02 -1.44912e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46899e+04 -9.02222e+04 8.80207e+05 2.92732e+02 3.18335e+01 Constr. rmsd 3.06767e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25390999 vol min/aver 0.367! load imb.: force 9.1% pme mesh/force 1.051 Step Time 25391000 50782.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49635e+03 2.39829e+04 1.78294e+04 1.86987e+02 3.58450e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62742e+04 -1.63669e+03 -2.60399e+05 6.34054e+02 -1.45047e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46982e+04 -9.03490e+04 8.80233e+05 2.92776e+02 4.19208e+02 Constr. rmsd 2.92372e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25391999 vol min/aver 0.367! load imb.: force 9.9% pme mesh/force 1.080 Step Time 25392000 50784.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40448e+03 2.46761e+04 1.76872e+04 2.02004e+02 3.47218e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62552e+04 -1.22197e+03 -2.60564e+05 6.51267e+02 -1.44437e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52571e+04 -8.91803e+04 8.80251e+05 2.95768e+02 5.33541e+02 Constr. rmsd 3.06165e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25392999 vol min/aver 0.368! load imb.: force 12.7% pme mesh/force 1.058 Step Time 25393000 50786.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44474e+03 2.45522e+04 1.78432e+04 2.03296e+02 3.47744e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62314e+04 -2.29497e+03 -2.59446e+05 6.50759e+02 -1.44338e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51480e+04 -8.91902e+04 8.80382e+05 2.95184e+02 1.20707e+02 Constr. rmsd 2.94152e-06 DD step 25393999 vol min/aver 0.366 load imb.: force 10.7% pme mesh/force 1.098 Step Time 25394000 50788.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54168e+03 2.42489e+04 1.78217e+04 2.12682e+02 3.50420e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62186e+04 -2.71031e+03 -2.59230e+05 5.94302e+02 -1.44799e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57113e+04 -8.90872e+04 8.80238e+05 2.98199e+02 -1.67487e+02 Constr. rmsd 2.97049e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25394999 vol min/aver 0.376! load imb.: force 10.6% pme mesh/force 1.104 Step Time 25395000 50790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58885e+03 2.40348e+04 1.78345e+04 2.01620e+02 3.43895e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62491e+04 -1.64398e+03 -2.59786e+05 6.06035e+02 -1.44476e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48900e+04 -8.95858e+04 8.80358e+05 2.93803e+02 -7.76669e+00 Constr. rmsd 3.16520e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25395999 vol min/aver 0.368! load imb.: force 12.4% pme mesh/force 1.089 Step Time 25396000 50792.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51577e+03 2.42739e+04 1.77104e+04 1.89454e+02 3.42198e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62038e+04 -1.74608e+03 -2.59847e+05 6.32895e+02 -1.44645e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54210e+04 -8.92239e+04 8.80336e+05 2.96645e+02 -2.20537e+02 Constr. rmsd 3.04715e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25396999 vol min/aver 0.363! load imb.: force 10.0% pme mesh/force 1.109 Step Time 25397000 50794.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57263e+03 2.47546e+04 1.79037e+04 1.80371e+02 3.34427e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60333e+04 -1.98465e+03 -2.58939e+05 6.57312e+02 -1.43477e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51441e+04 -8.83333e+04 8.80326e+05 2.95163e+02 1.23497e+02 Constr. rmsd 2.97701e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25397999 vol min/aver 0.367! load imb.: force 8.9% pme mesh/force 1.107 Step Time 25398000 50796.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60489e+03 2.45094e+04 1.75416e+04 1.55303e+02 3.39520e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63904e+04 -2.24756e+03 -2.59450e+05 6.09191e+02 -1.44491e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51359e+04 -8.93555e+04 8.80521e+05 2.95119e+02 1.31611e+02 Constr. rmsd 2.97860e-06 Writing checkpoint, step 25398500 at Thu Mar 9 17:20:43 2023 DD load balancing is limited by minimum cell size in dimension Y DD step 25398999 vol min/aver 0.372! load imb.: force 8.5% pme mesh/force 1.116 Step Time 25399000 50798.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47263e+03 2.42842e+04 1.77532e+04 2.29377e+02 3.44193e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63719e+04 -2.32198e+03 -2.59110e+05 6.01301e+02 -1.44278e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52689e+04 -8.90087e+04 8.80586e+05 2.95831e+02 1.60873e+02 Constr. rmsd 3.09709e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25399999 vol min/aver 0.367! load imb.: force 12.2% pme mesh/force 1.084 Step Time 25400000 50800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43255e+03 2.41904e+04 1.75862e+04 1.73358e+02 3.45648e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66476e+04 -1.72579e+03 -2.59987e+05 6.51339e+02 -1.44575e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53390e+04 -8.92358e+04 8.80685e+05 2.96206e+02 6.04471e+02 Constr. rmsd 3.13651e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25400999 vol min/aver 0.375! load imb.: force 11.6% pme mesh/force 1.050 Step Time 25401000 50802.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39107e+03 2.44892e+04 1.76869e+04 2.06808e+02 3.35679e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62197e+04 -1.74993e+03 -2.59525e+05 5.95964e+02 -1.44329e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55960e+04 -8.87330e+04 8.80729e+05 2.97582e+02 3.70324e+02 Constr. rmsd 3.10038e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25401999 vol min/aver 0.364! load imb.: force 9.0% pme mesh/force 1.084 Step Time 25402000 50804.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48389e+03 2.44048e+04 1.78301e+04 2.06746e+02 3.40197e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60621e+04 -2.38115e+03 -2.58467e+05 6.31363e+02 -1.43828e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58268e+04 -8.80007e+04 8.80787e+05 2.98817e+02 -3.03649e+02 Constr. rmsd 3.03249e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25402999 vol min/aver 0.358! load imb.: force 12.3% pme mesh/force 1.055 Step Time 25403000 50806.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72878e+03 2.44272e+04 1.78512e+04 2.03345e+02 3.49591e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62401e+04 -2.68183e+03 -2.58432e+05 6.07670e+02 -1.43560e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53390e+04 -8.82205e+04 8.80773e+05 2.96206e+02 -3.71184e+02 Constr. rmsd 3.01722e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 25403999 vol min/aver 0.369! load imb.: force 9.7% pme mesh/force 1.055 Step Time 25404000 50808.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58236e+03 2.44106e+04 1.77626e+04 1.58667e+02 3.47848e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61405e+04 -2.55979e+03 -2.58996e+05 6.31539e+02 -1.44391e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56774e+04 -8.87134e+04 8.80710e+05 2.98017e+02 2.47481e+02 Constr. rmsd 3.02555e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25404999 vol min/aver 0.382! load imb.: force 8.5% pme mesh/force 1.066 Step Time 25405000 50810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55143e+03 2.41553e+04 1.77469e+04 2.14314e+02 3.45232e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63570e+04 -2.23358e+03 -2.60201e+05 6.36007e+02 -1.45321e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53341e+04 -8.99872e+04 8.80915e+05 2.96180e+02 -2.05482e+02 Constr. rmsd 2.99588e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25405999 vol min/aver 0.375! load imb.: force 11.8% pme mesh/force 1.039 Step Time 25406000 50812.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44181e+03 2.43236e+04 1.78205e+04 1.99241e+02 3.46815e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62270e+04 -2.22505e+03 -2.59696e+05 6.60465e+02 -1.44780e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54998e+04 -8.92807e+04 8.80920e+05 2.97067e+02 4.75235e+01 Constr. rmsd 3.08218e-06 DD step 25406999 vol min/aver 0.364 load imb.: force 11.1% pme mesh/force 1.055 Step Time 25407000 50814.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40903e+03 2.48514e+04 1.77789e+04 1.88717e+02 3.42760e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60866e+04 -2.77521e+03 -2.58329e+05 6.14877e+02 -1.43747e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54188e+04 -8.83282e+04 8.81029e+05 2.96633e+02 4.32417e+02 Constr. rmsd 2.89135e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25407999 vol min/aver 0.371! load imb.: force 10.2% pme mesh/force 1.056 Step Time 25408000 50816.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56983e+03 2.42911e+04 1.76448e+04 2.30472e+02 3.54731e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59918e+04 -1.86259e+03 -2.58992e+05 6.55968e+02 -1.43923e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51548e+04 -8.87686e+04 8.80942e+05 2.95220e+02 3.17730e+02 Constr. rmsd 2.94508e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25408999 vol min/aver 0.370! load imb.: force 12.5% pme mesh/force 1.056 Step Time 25409000 50818.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59955e+03 2.43306e+04 1.76978e+04 2.09698e+02 3.42629e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61369e+04 -2.56242e+03 -2.58872e+05 6.10870e+02 -1.44423e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54659e+04 -8.89567e+04 8.80908e+05 2.96886e+02 -1.42509e+02 Constr. rmsd 2.94743e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25409999 vol min/aver 0.378! load imb.: force 11.6% pme mesh/force 1.102 Step Time 25410000 50820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47639e+03 2.42377e+04 1.78080e+04 1.91179e+02 3.47835e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62729e+04 -2.07980e+03 -2.59761e+05 6.33586e+02 -1.44742e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61307e+04 -8.86117e+04 8.81083e+05 3.00444e+02 3.09649e+02 Constr. rmsd 3.08939e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25410999 vol min/aver 0.371! load imb.: force 10.2% pme mesh/force 1.104 Step Time 25411000 50822.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54734e+03 2.44380e+04 1.78946e+04 1.85255e+02 3.39220e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60901e+04 -2.24557e+03 -2.58767e+05 5.99823e+02 -1.43865e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54894e+04 -8.83756e+04 8.81136e+05 2.97011e+02 4.21882e+02 Constr. rmsd 2.92639e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25411999 vol min/aver 0.357! load imb.: force 12.8% pme mesh/force 1.102 Step Time 25412000 50824.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50945e+03 2.43614e+04 1.79662e+04 1.46433e+02 3.37953e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60794e+04 -2.92829e+03 -2.58283e+05 6.22913e+02 -1.44146e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47337e+04 -8.94119e+04 8.81108e+05 2.92966e+02 -1.99297e+02 Constr. rmsd 2.95107e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25412999 vol min/aver 0.372! load imb.: force 9.9% pme mesh/force 1.064 Step Time 25413000 50826.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49631e+03 2.42518e+04 1.79735e+04 1.95451e+02 3.40501e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61743e+04 -2.68607e+03 -2.58937e+05 6.32634e+02 -1.44494e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53936e+04 -8.91002e+04 8.81114e+05 2.96498e+02 -4.07187e+01 Constr. rmsd 3.04112e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25413999 vol min/aver 0.370! load imb.: force 10.2% pme mesh/force 1.084 Step Time 25414000 50828.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38989e+03 2.44216e+04 1.79881e+04 1.62493e+02 3.55331e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60736e+04 -1.46614e+03 -2.59775e+05 6.28376e+02 -1.44024e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58383e+04 -8.81859e+04 8.81210e+05 2.98878e+02 5.80132e+02 Constr. rmsd 3.16966e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25414999 vol min/aver 0.364! load imb.: force 12.4% pme mesh/force 1.064 Step Time 25415000 50830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41476e+03 2.42377e+04 1.78574e+04 1.76366e+02 3.51702e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62719e+04 -2.13453e+03 -2.59068e+05 6.18644e+02 -1.44108e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56540e+04 -8.84544e+04 8.81316e+05 2.97892e+02 3.63936e+02 Constr. rmsd 3.05776e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25415999 vol min/aver 0.371! load imb.: force 9.6% pme mesh/force 1.100 Step Time 25416000 50832.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65727e+03 2.47860e+04 1.78722e+04 1.90863e+02 3.46829e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61514e+04 -2.45762e+03 -2.58771e+05 5.86158e+02 -1.43516e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52444e+04 -8.82720e+04 8.81315e+05 2.95700e+02 3.71683e+01 Constr. rmsd 3.04751e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25416999 vol min/aver 0.367! load imb.: force 12.6% pme mesh/force 1.096 Step Time 25417000 50834.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44024e+03 2.47432e+04 1.78434e+04 1.88598e+02 3.43020e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63750e+04 -2.17827e+03 -2.58862e+05 6.52610e+02 -1.43367e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49812e+04 -8.83858e+04 8.81238e+05 2.94291e+02 3.74237e+02 Constr. rmsd 3.01040e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25417999 vol min/aver 0.385! load imb.: force 8.8% pme mesh/force 1.096 Step Time 25418000 50836.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59271e+03 2.45880e+04 1.78323e+04 1.86009e+02 3.43277e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62880e+04 -1.98168e+03 -2.59707e+05 6.27172e+02 -1.44141e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52738e+04 -8.88676e+04 8.81449e+05 2.95857e+02 1.19826e+02 Constr. rmsd 2.91002e-06 DD step 25418999 vol min/aver 0.380 load imb.: force 9.4% pme mesh/force 1.098 Step Time 25419000 50838.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58101e+03 2.42185e+04 1.78269e+04 1.78269e+02 3.45488e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60658e+04 -2.08311e+03 -2.59005e+05 6.34556e+02 -1.44128e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54241e+04 -8.87044e+04 8.81285e+05 2.96662e+02 1.67401e+02 Constr. rmsd 3.00371e-06 DD step 25419999 vol min/aver 0.377 load imb.: force 9.0% pme mesh/force 1.080 Step Time 25420000 50840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45616e+03 2.43373e+04 1.76624e+04 1.41670e+02 3.35474e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60735e+04 -1.71583e+03 -2.59334e+05 6.18953e+02 -1.44405e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48153e+04 -8.95897e+04 8.81391e+05 2.93403e+02 4.34306e+02 Constr. rmsd 3.06374e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 25420999 vol min/aver 0.361! load imb.: force 10.5% pme mesh/force 1.051 Step Time 25421000 50842.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53755e+03 2.41472e+04 1.78555e+04 1.75110e+02 3.46554e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61898e+04 -2.40168e+03 -2.59170e+05 6.01637e+02 -1.44599e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50772e+04 -8.95218e+04 8.81321e+05 2.94805e+02 -3.49203e+02 Constr. rmsd 3.02887e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25421999 vol min/aver 0.374! load imb.: force 12.1% pme mesh/force 1.070 Step Time 25422000 50844.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53123e+03 2.46028e+04 1.77032e+04 1.78593e+02 3.30308e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59840e+04 -2.61836e+03 -2.58149e+05 6.15131e+02 -1.43850e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51871e+04 -8.86626e+04 8.81440e+05 2.95393e+02 -1.68993e+02 Constr. rmsd 2.90889e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25422999 vol min/aver 0.394! load imb.: force 8.4% pme mesh/force 1.119 Step Time 25423000 50846.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31469e+03 2.44732e+04 1.78329e+04 1.83529e+02 3.29831e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59164e+04 -2.04676e+03 -2.59069e+05 6.46797e+02 -1.44450e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50552e+04 -8.93952e+04 8.81534e+05 2.94687e+02 2.50308e+02 Constr. rmsd 2.92622e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25423999 vol min/aver 0.375! load imb.: force 9.5% pme mesh/force 1.100 Step Time 25424000 50848.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39237e+03 2.45386e+04 1.77573e+04 1.65896e+02 3.34114e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60522e+04 -2.31505e+03 -2.58795e+05 6.40814e+02 -1.44222e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49845e+04 -8.92371e+04 8.81603e+05 2.94309e+02 -5.26789e+02 Constr. rmsd 2.96527e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25424999 vol min/aver 0.382! load imb.: force 11.0% pme mesh/force 1.110 Step Time 25425000 50850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40924e+03 2.43550e+04 1.78317e+04 1.73184e+02 3.32057e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61893e+04 -2.18567e+03 -2.59758e+05 6.27447e+02 -1.45037e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58962e+04 -8.91413e+04 8.81665e+05 2.99188e+02 -5.00835e+01 Constr. rmsd 3.08813e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25425999 vol min/aver 0.386! load imb.: force 11.6% pme mesh/force 1.070 Step Time 25426000 50852.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45931e+03 2.42703e+04 1.78570e+04 2.32553e+02 3.49901e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62198e+04 -1.77341e+03 -2.59330e+05 6.31522e+02 -1.43934e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48356e+04 -8.90986e+04 8.81755e+05 2.93512e+02 4.16163e+02 Constr. rmsd 3.04520e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25426999 vol min/aver 0.371! load imb.: force 12.0% pme mesh/force 1.088 Step Time 25427000 50854.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35259e+03 2.43368e+04 1.78430e+04 1.81582e+02 3.37960e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58634e+04 -2.07072e+03 -2.59200e+05 6.34058e+02 -1.44680e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54442e+04 -8.92356e+04 8.81538e+05 2.96769e+02 -3.32970e+02 Constr. rmsd 3.04337e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25427999 vol min/aver 0.371! load imb.: force 8.4% pme mesh/force 1.077 Step Time 25428000 50856.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40304e+03 2.44843e+04 1.78018e+04 1.80065e+02 3.53024e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62212e+04 -2.40849e+03 -2.58559e+05 6.31778e+02 -1.43715e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58511e+04 -8.78640e+04 8.81598e+05 2.98947e+02 3.34627e+02 Constr. rmsd 3.20541e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25428999 vol min/aver 0.374! load imb.: force 8.1% pme mesh/force 1.082 Step Time 25429000 50858.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31123e+03 2.37142e+04 1.77026e+04 2.01678e+02 3.52459e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63380e+04 -2.40017e+03 -2.59864e+05 6.31115e+02 -1.45841e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53540e+04 -9.04869e+04 8.81773e+05 2.96286e+02 -1.93469e+02 Constr. rmsd 3.08221e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25429999 vol min/aver 0.358! load imb.: force 13.9% pme mesh/force 1.069 Step Time 25430000 50860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65395e+03 2.39396e+04 1.79676e+04 1.86621e+02 3.44468e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59735e+04 -2.25261e+03 -2.58984e+05 6.12475e+02 -1.44458e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53452e+04 -8.91132e+04 8.81791e+05 2.96239e+02 -2.19109e+02 Constr. rmsd 2.93268e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25430999 vol min/aver 0.378! load imb.: force 13.0% pme mesh/force 1.064 Step Time 25431000 50862.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52846e+03 2.42993e+04 1.79492e+04 1.83511e+02 3.55230e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61049e+04 -2.25260e+03 -2.58165e+05 6.33075e+02 -1.43167e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57551e+04 -8.74115e+04 8.81699e+05 2.98434e+02 1.91485e+01 Constr. rmsd 3.21128e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25431999 vol min/aver 0.347! load imb.: force 11.9% pme mesh/force 1.043 Step Time 25432000 50864.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56985e+03 2.41250e+04 1.78013e+04 1.93315e+02 3.39137e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61581e+04 -1.90626e+03 -2.59276e+05 6.36720e+02 -1.44306e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54974e+04 -8.88091e+04 8.81663e+05 2.97054e+02 -6.13062e+01 Constr. rmsd 3.12599e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25432999 vol min/aver 0.345! load imb.: force 8.8% pme mesh/force 1.090 Step Time 25433000 50866.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41730e+03 2.41503e+04 1.79937e+04 1.63659e+02 3.39707e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59911e+04 -1.30442e+03 -2.59989e+05 6.23293e+02 -1.44557e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55625e+04 -8.89949e+04 8.81583e+05 2.97403e+02 5.07689e+02 Constr. rmsd 2.93798e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25433999 vol min/aver 0.361! load imb.: force 10.7% pme mesh/force 1.055 Step Time 25434000 50868.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42114e+03 2.44136e+04 1.78704e+04 1.45645e+02 3.47511e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62174e+04 -2.46860e+03 -2.58637e+05 6.55184e+02 -1.43907e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55126e+04 -8.83945e+04 8.81753e+05 2.97135e+02 6.74244e+01 Constr. rmsd 3.08675e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25434999 vol min/aver 0.355! load imb.: force 9.2% pme mesh/force 1.043 Step Time 25435000 50870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47818e+03 2.44977e+04 1.79188e+04 1.79976e+02 3.40741e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61167e+04 -2.13850e+03 -2.58595e+05 6.49023e+02 -1.43486e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56921e+04 -8.77942e+04 8.81731e+05 2.98096e+02 6.75017e+01 Constr. rmsd 2.97460e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25435999 vol min/aver 0.378! load imb.: force 20.6% pme mesh/force 1.024 Step Time 25436000 50872.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30901e+03 2.42645e+04 1.79462e+04 2.16440e+02 3.54679e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64315e+04 -1.98703e+03 -2.58936e+05 6.45470e+02 -1.43563e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55233e+04 -8.80396e+04 8.81567e+05 2.97193e+02 1.49636e+02 Constr. rmsd 3.02883e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 25436999 vol min/aver 0.345! load imb.: force 11.6% pme mesh/force 1.087 Step Time 25437000 50874.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35306e+03 2.42934e+04 1.78718e+04 1.68644e+02 3.49222e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64376e+04 -1.87807e+03 -2.59577e+05 6.19912e+02 -1.44218e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56600e+04 -8.85582e+04 8.81607e+05 2.97924e+02 -2.09508e+02 Constr. rmsd 3.06820e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25437999 vol min/aver 0.326! load imb.: force 12.5% pme mesh/force 1.062 Step Time 25438000 50876.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56444e+03 2.46914e+04 1.77088e+04 1.67987e+02 3.35102e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62515e+04 -2.03707e+03 -2.58828e+05 6.35164e+02 -1.43495e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56898e+04 -8.78051e+04 8.81828e+05 2.98084e+02 -9.30094e+01 Constr. rmsd 2.99941e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25438999 vol min/aver 0.306! load imb.: force 13.5% pme mesh/force 1.078 Step Time 25439000 50878.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38824e+03 2.43971e+04 1.79037e+04 1.79239e+02 3.56814e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61879e+04 -2.64724e+03 -2.58507e+05 6.08116e+02 -1.43922e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56303e+04 -8.82913e+04 8.81902e+05 2.97765e+02 1.66769e+01 Constr. rmsd 2.99541e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25439999 vol min/aver 0.286! load imb.: force 8.4% pme mesh/force 1.111 Step Time 25440000 50880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35209e+03 2.45043e+04 1.79226e+04 1.82925e+02 3.46676e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61506e+04 -2.70687e+03 -2.58507e+05 6.12661e+02 -1.44021e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53828e+04 -8.86387e+04 8.81925e+05 2.96441e+02 3.22600e+01 Constr. rmsd 2.88079e-06 DD step 25440999 vol min/aver 0.308 load imb.: force 10.3% pme mesh/force 1.138 Step Time 25441000 50882.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49702e+03 2.44717e+04 1.79439e+04 2.03093e+02 3.53884e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60731e+04 -2.10357e+03 -2.58523e+05 6.38928e+02 -1.43260e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51776e+04 -8.80823e+04 8.82078e+05 2.95342e+02 1.22324e+02 Constr. rmsd 2.91106e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25441999 vol min/aver 0.320! load imb.: force 9.9% pme mesh/force 1.120 Step Time 25442000 50884.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60382e+03 2.44246e+04 1.78509e+04 1.71944e+02 3.50529e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61577e+04 -1.72850e+03 -2.59811e+05 6.12223e+02 -1.44212e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50992e+04 -8.91133e+04 8.82106e+05 2.94923e+02 -5.59586e+02 Constr. rmsd 2.84532e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25442999 vol min/aver 0.301! load imb.: force 10.8% pme mesh/force 1.145 Step Time 25443000 50886.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47395e+03 2.43869e+04 1.76051e+04 1.92263e+02 3.40946e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60146e+04 -1.36940e+03 -2.59595e+05 6.69874e+02 -1.44213e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54248e+04 -8.87880e+04 8.81930e+05 2.96665e+02 2.17326e+02 Constr. rmsd 2.92151e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25443999 vol min/aver 0.288! load imb.: force 9.9% pme mesh/force 1.109 Step Time 25444000 50888.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65808e+03 2.42072e+04 1.77357e+04 2.06971e+02 3.42264e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58955e+04 -2.42755e+03 -2.58636e+05 6.08266e+02 -1.44330e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55163e+04 -8.88133e+04 8.82031e+05 2.97155e+02 -4.04643e+02 Constr. rmsd 3.04670e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25444999 vol min/aver 0.299! load imb.: force 8.1% pme mesh/force 1.081 Step Time 25445000 50890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40915e+03 2.45638e+04 1.78675e+04 1.89141e+02 3.48464e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60419e+04 -2.21810e+03 -2.58308e+05 5.99353e+02 -1.43370e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54557e+04 -8.79145e+04 8.82207e+05 2.96831e+02 6.23930e+02 Constr. rmsd 2.92903e-06 DD step 25445999 vol min/aver 0.296 load imb.: force 11.1% pme mesh/force 1.110 Step Time 25446000 50892.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52152e+03 2.43190e+04 1.78673e+04 1.67100e+02 3.41287e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59347e+04 -2.41131e+03 -2.58319e+05 6.48596e+02 -1.43859e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49344e+04 -8.89248e+04 8.82089e+05 2.94040e+02 -1.62923e+01 Constr. rmsd 2.96041e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25446999 vol min/aver 0.294! load imb.: force 11.8% pme mesh/force 1.085 Step Time 25447000 50894.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45757e+03 2.40218e+04 1.79077e+04 2.07742e+02 3.47043e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59485e+04 -2.16545e+03 -2.59075e+05 6.63743e+02 -1.44563e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51989e+04 -8.93641e+04 8.82086e+05 2.95456e+02 -2.25072e+02 Constr. rmsd 2.97720e-06 DD step 25447999 vol min/aver 0.309 load imb.: force 9.5% pme mesh/force 1.081 Step Time 25448000 50896.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53115e+03 2.42508e+04 1.79038e+04 1.51349e+02 3.52698e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59952e+04 -1.93540e+03 -2.59324e+05 6.47916e+02 -1.44252e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56901e+04 -8.85621e+04 8.82110e+05 2.98086e+02 5.24824e+01 Constr. rmsd 3.04878e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25448999 vol min/aver 0.324! load imb.: force 9.6% pme mesh/force 1.111 Step Time 25449000 50898.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45081e+03 2.48289e+04 1.79835e+04 1.65334e+02 3.36038e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57148e+04 -2.60747e+03 -2.58558e+05 6.01275e+02 -1.44060e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55578e+04 -8.85022e+04 8.82278e+05 2.97377e+02 -3.61477e+02 Constr. rmsd 2.89977e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25449999 vol min/aver 0.325! load imb.: force 11.1% pme mesh/force 1.116 Step Time 25450000 50900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56289e+03 2.44612e+04 1.77804e+04 1.92172e+02 3.42911e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60815e+04 -2.26804e+03 -2.58551e+05 6.18929e+02 -1.43692e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55981e+04 -8.80944e+04 8.82328e+05 2.97593e+02 -4.19655e+02 Constr. rmsd 3.03638e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25450999 vol min/aver 0.319! load imb.: force 9.9% pme mesh/force 1.066 Step Time 25451000 50902.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55966e+03 2.45367e+04 1.79268e+04 1.95686e+02 3.37201e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59324e+04 -2.29640e+03 -2.58873e+05 6.47801e+02 -1.43998e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55064e+04 -8.84920e+04 8.82322e+05 2.97102e+02 -8.51780e+00 Constr. rmsd 2.92015e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25451999 vol min/aver 0.310! load imb.: force 10.6% pme mesh/force 1.119 Step Time 25452000 50904.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49146e+03 2.45044e+04 1.79557e+04 1.77961e+02 3.47154e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60541e+04 -2.10266e+03 -2.59047e+05 6.35265e+02 -1.43860e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52563e+04 -8.86033e+04 8.82362e+05 2.95763e+02 3.89564e+02 Constr. rmsd 2.87086e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25452999 vol min/aver 0.335! load imb.: force 8.3% pme mesh/force 1.117 Step Time 25453000 50906.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56128e+03 2.43916e+04 1.77536e+04 2.17770e+02 3.37728e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58005e+04 -2.03967e+03 -2.59162e+05 6.51217e+02 -1.44449e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52055e+04 -8.92431e+04 8.82329e+05 2.95492e+02 -5.59344e+02 Constr. rmsd 3.04271e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25453999 vol min/aver 0.343! load imb.: force 10.0% pme mesh/force 1.102 Step Time 25454000 50908.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52848e+03 2.42184e+04 1.77708e+04 1.94862e+02 3.39149e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59814e+04 -1.98724e+03 -2.58957e+05 6.44139e+02 -1.44214e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53153e+04 -8.88990e+04 8.82337e+05 2.96079e+02 -2.31174e+02 Constr. rmsd 2.96456e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25454999 vol min/aver 0.344! load imb.: force 9.2% pme mesh/force 1.083 Step Time 25455000 50910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39876e+03 2.41842e+04 1.78913e+04 1.58769e+02 3.42464e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62611e+04 -2.08074e+03 -2.59128e+05 6.19641e+02 -1.44270e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56547e+04 -8.86156e+04 8.82344e+05 2.97896e+02 -3.70936e+02 Constr. rmsd 3.06341e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25455999 vol min/aver 0.322! load imb.: force 11.0% pme mesh/force 1.093 Step Time 25456000 50912.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45905e+03 2.42822e+04 1.79311e+04 1.53479e+02 3.37151e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58942e+04 -1.84293e+03 -2.58345e+05 6.36065e+02 -1.43461e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55903e+04 -8.78705e+04 8.82451e+05 2.97551e+02 2.93494e+02 Constr. rmsd 3.03451e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25456999 vol min/aver 0.327! load imb.: force 10.6% pme mesh/force 1.086 Step Time 25457000 50914.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68047e+03 2.46475e+04 1.79287e+04 1.59470e+02 3.42104e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60429e+04 -2.56722e+03 -2.58186e+05 6.44706e+02 -1.43228e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61638e+04 -8.70642e+04 8.82527e+05 3.00621e+02 -2.90437e+02 Constr. rmsd 2.94956e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25457999 vol min/aver 0.328! load imb.: force 8.5% pme mesh/force 1.094 Step Time 25458000 50916.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35813e+03 2.44700e+04 1.79045e+04 1.73735e+02 3.46514e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59390e+04 -1.90030e+03 -2.59250e+05 6.39900e+02 -1.44200e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54004e+04 -8.87996e+04 8.82438e+05 2.96535e+02 1.79502e+02 Constr. rmsd 3.02719e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25458999 vol min/aver 0.317! load imb.: force 11.0% pme mesh/force 1.090 Step Time 25459000 50918.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55931e+03 2.44949e+04 1.77188e+04 1.64185e+02 3.30811e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60811e+04 -2.07864e+03 -2.58541e+05 6.49901e+02 -1.43643e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60258e+04 -8.76174e+04 8.82434e+05 2.99883e+02 -2.43866e+02 Constr. rmsd 3.10794e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25459999 vol min/aver 0.318! load imb.: force 11.1% pme mesh/force 1.076 Step Time 25460000 50920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46919e+03 2.44179e+04 1.77884e+04 1.76635e+02 3.29365e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61819e+04 -2.94625e+03 -2.58298e+05 6.30392e+02 -1.44286e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59445e+04 -8.83416e+04 8.82733e+05 2.99447e+02 -3.42726e+02 Constr. rmsd 3.01942e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25460999 vol min/aver 0.299! load imb.: force 9.2% pme mesh/force 1.075 Step Time 25461000 50922.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43982e+03 2.40650e+04 1.78189e+04 1.74436e+02 3.41313e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60942e+04 -2.13587e+03 -2.58939e+05 6.42347e+02 -1.44427e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51940e+04 -8.92328e+04 8.82870e+05 2.95430e+02 -1.06313e+02 Constr. rmsd 3.01369e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25461999 vol min/aver 0.294! load imb.: force 10.5% pme mesh/force 1.085 Step Time 25462000 50924.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34890e+03 2.45281e+04 1.76681e+04 1.54713e+02 3.44101e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62233e+04 -1.88220e+03 -2.59926e+05 6.36712e+02 -1.44807e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51952e+04 -8.96120e+04 8.82840e+05 2.95436e+02 4.98943e+02 Constr. rmsd 3.03382e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25462999 vol min/aver 0.280! load imb.: force 7.6% pme mesh/force 1.100 Step Time 25463000 50926.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57036e+03 2.46018e+04 1.77146e+04 1.82027e+02 3.41743e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60530e+04 -2.29069e+03 -2.58987e+05 6.29434e+02 -1.44109e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51089e+04 -8.90002e+04 8.82805e+05 2.94974e+02 1.30997e+02 Constr. rmsd 3.04750e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25463999 vol min/aver 0.300! load imb.: force 11.0% pme mesh/force 1.111 Step Time 25464000 50928.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50911e+03 2.33954e+04 1.77111e+04 1.68242e+02 3.40414e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65476e+04 -1.69726e+03 -2.60969e+05 6.55019e+02 -1.46275e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42482e+04 -9.20269e+04 8.82984e+05 2.90368e+02 2.52282e+02 Constr. rmsd 3.06761e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25464999 vol min/aver 0.312! load imb.: force 9.8% pme mesh/force 1.081 Step Time 25465000 50930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49491e+03 2.41832e+04 1.79138e+04 1.53394e+02 3.43281e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60823e+04 -1.72552e+03 -2.60152e+05 6.56488e+02 -1.44961e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51365e+04 -8.98247e+04 8.83019e+05 2.95122e+02 5.65796e+02 Constr. rmsd 2.88277e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25465999 vol min/aver 0.328! load imb.: force 10.0% pme mesh/force 1.084 Step Time 25466000 50932.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.18992e+03 2.44054e+04 1.78511e+04 2.21414e+02 3.30926e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56801e+04 -2.86714e+03 -2.58254e+05 6.14131e+02 -1.44850e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50515e+04 -8.97985e+04 8.82996e+05 2.94667e+02 1.14747e+02 Constr. rmsd 2.95664e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25466999 vol min/aver 0.350! load imb.: force 9.3% pme mesh/force 1.120 Step Time 25467000 50934.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63621e+03 2.41630e+04 1.78502e+04 1.56890e+02 3.45239e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61842e+04 -1.92171e+03 -2.59621e+05 6.58089e+02 -1.44442e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55354e+04 -8.89064e+04 8.83183e+05 2.97258e+02 4.41660e+02 Constr. rmsd 2.99760e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25467999 vol min/aver 0.352! load imb.: force 10.9% pme mesh/force 1.112 Step Time 25468000 50936.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65310e+03 2.44030e+04 1.77537e+04 2.08621e+02 3.47293e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62272e+04 -2.29139e+03 -2.58961e+05 6.16021e+02 -1.43918e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56752e+04 -8.82428e+04 8.83236e+05 2.98006e+02 3.58710e+02 Constr. rmsd 3.05234e-06 DD step 25468999 vol min/aver 0.350 load imb.: force 10.5% pme mesh/force 1.162 Step Time 25469000 50938.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50426e+03 2.43040e+04 1.78253e+04 1.91843e+02 3.46891e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60986e+04 -2.58649e+03 -2.58898e+05 6.82997e+02 -1.44408e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52179e+04 -8.91903e+04 8.83189e+05 2.95558e+02 -2.29100e+01 Constr. rmsd 2.92109e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25469999 vol min/aver 0.358! load imb.: force 8.7% pme mesh/force 1.085 Step Time 25470000 50940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39296e+03 2.41728e+04 1.77355e+04 2.09426e+02 3.47282e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63830e+04 -2.62201e+03 -2.58644e+05 6.27977e+02 -1.44271e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59853e+04 -8.82856e+04 8.83207e+05 2.99666e+02 -4.48749e+02 Constr. rmsd 3.12297e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25470999 vol min/aver 0.333! load imb.: force 7.9% pme mesh/force 1.138 Step Time 25471000 50942.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62812e+03 2.47467e+04 1.79930e+04 1.84540e+02 3.48201e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61676e+04 -2.99970e+03 -2.58146e+05 6.23127e+02 -1.43321e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56834e+04 -8.76376e+04 8.83248e+05 2.98049e+02 -6.62281e+01 Constr. rmsd 2.98265e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25471999 vol min/aver 0.335! load imb.: force 9.9% pme mesh/force 1.079 Step Time 25472000 50944.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51083e+03 2.43819e+04 1.78151e+04 1.98256e+02 3.49396e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64431e+04 -2.46495e+03 -2.58794e+05 6.29740e+02 -1.43786e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57131e+04 -8.80725e+04 8.83156e+05 2.98209e+02 1.79931e+02 Constr. rmsd 2.91775e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25472999 vol min/aver 0.312! load imb.: force 11.9% pme mesh/force 1.085 Step Time 25473000 50946.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49065e+03 2.40767e+04 1.79094e+04 1.90674e+02 3.41541e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64038e+04 -2.04560e+03 -2.59564e+05 5.63648e+02 -1.44559e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58849e+04 -8.86744e+04 8.83280e+05 2.99128e+02 8.42686e+01 Constr. rmsd 3.13403e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25473999 vol min/aver 0.331! load imb.: force 10.9% pme mesh/force 1.093 Step Time 25474000 50948.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52941e+03 2.40761e+04 1.77484e+04 1.49580e+02 3.43475e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63017e+04 -1.66154e+03 -2.60089e+05 6.24938e+02 -1.44886e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56213e+04 -8.92646e+04 8.83360e+05 2.97717e+02 1.30241e+02 Constr. rmsd 3.24858e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25474999 vol min/aver 0.323! load imb.: force 11.0% pme mesh/force 1.097 Step Time 25475000 50950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36253e+03 2.45918e+04 1.79509e+04 2.11560e+02 3.42160e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62452e+04 -2.24479e+03 -2.59076e+05 6.29654e+02 -1.43907e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55609e+04 -8.83463e+04 8.83370e+05 2.97394e+02 2.53343e+01 Constr. rmsd 2.89444e-06 DD step 25475999 vol min/aver 0.331 load imb.: force 9.5% pme mesh/force 1.086 Step Time 25476000 50952.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50922e+03 2.43905e+04 1.79648e+04 1.96084e+02 3.51263e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60698e+04 -3.39220e+03 -2.57842e+05 6.25846e+02 -1.43965e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55827e+04 -8.83828e+04 8.83384e+05 2.97510e+02 2.00135e+02 Constr. rmsd 2.96648e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25476999 vol min/aver 0.319! load imb.: force 11.7% pme mesh/force 1.092 Step Time 25477000 50954.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51896e+03 2.42305e+04 1.78649e+04 1.49082e+02 3.45061e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64489e+04 -2.09332e+03 -2.59465e+05 5.86828e+02 -1.44308e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48533e+04 -8.94548e+04 8.83452e+05 2.93607e+02 5.02142e+01 Constr. rmsd 3.00508e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25477999 vol min/aver 0.339! load imb.: force 9.7% pme mesh/force 1.048 Step Time 25478000 50956.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45994e+03 2.46111e+04 1.77904e+04 2.17416e+02 3.46209e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60820e+04 -2.59974e+03 -2.58887e+05 6.34791e+02 -1.44229e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49605e+04 -8.92682e+04 8.83383e+05 2.94180e+02 2.42298e+02 Constr. rmsd 3.00054e-06 DD step 25478999 vol min/aver 0.355 load imb.: force 9.8% pme mesh/force 1.110 Step Time 25479000 50958.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27916e+03 2.46504e+04 1.77175e+04 1.78121e+02 3.44156e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62091e+04 -2.36627e+03 -2.59171e+05 6.40445e+02 -1.44421e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55861e+04 -8.88348e+04 8.83392e+05 2.97529e+02 8.88796e+01 Constr. rmsd 3.07105e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25479999 vol min/aver 0.365! load imb.: force 11.6% pme mesh/force 1.053 Step Time 25480000 50960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49396e+03 2.43074e+04 1.76611e+04 1.90026e+02 3.46587e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64007e+04 -2.35102e+03 -2.59193e+05 6.12289e+02 -1.44412e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52303e+04 -8.91819e+04 8.83490e+05 2.95624e+02 -2.88708e+02 Constr. rmsd 2.81564e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25480999 vol min/aver 0.369! load imb.: force 9.1% pme mesh/force 1.128 Step Time 25481000 50962.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49825e+03 2.48628e+04 1.78062e+04 1.42135e+02 3.36328e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61648e+04 -2.53627e+03 -2.58568e+05 6.01011e+02 -1.43666e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48252e+04 -8.88405e+04 8.83629e+05 2.93456e+02 5.65991e+02 Constr. rmsd 2.94956e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25481999 vol min/aver 0.346! load imb.: force 12.6% pme mesh/force 1.084 Step Time 25482000 50964.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28931e+03 2.45950e+04 1.78659e+04 2.07855e+02 3.37885e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62765e+04 -1.76470e+03 -2.59325e+05 6.26352e+02 -1.43850e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47929e+04 -8.90570e+04 8.83541e+05 2.93283e+02 -2.73450e+02 Constr. rmsd 2.78887e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25482999 vol min/aver 0.348! load imb.: force 12.2% pme mesh/force 1.075 Step Time 25483000 50966.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50660e+03 2.44424e+04 1.78085e+04 2.08361e+02 3.31843e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62531e+04 -2.38441e+03 -2.59237e+05 6.35641e+02 -1.44448e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54481e+04 -8.90001e+04 8.83618e+05 2.96790e+02 -4.87983e+02 Constr. rmsd 3.14758e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25483999 vol min/aver 0.342! load imb.: force 10.6% pme mesh/force 1.116 Step Time 25484000 50968.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61239e+03 2.40648e+04 1.79126e+04 1.88627e+02 3.42238e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65932e+04 -3.25465e+03 -2.59026e+05 6.27882e+02 -1.44859e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49986e+04 -8.98599e+04 8.83584e+05 2.94384e+02 -2.85055e+02 Constr. rmsd 2.87586e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25484999 vol min/aver 0.345! load imb.: force 10.9% pme mesh/force 1.095 Step Time 25485000 50970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46666e+03 2.41048e+04 1.77900e+04 1.79925e+02 3.46561e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61029e+04 -1.60727e+03 -2.59860e+05 5.84990e+02 -1.44773e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50379e+04 -8.97347e+04 8.83645e+05 2.94595e+02 4.22419e+02 Constr. rmsd 3.10461e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25485999 vol min/aver 0.345! load imb.: force 10.7% pme mesh/force 1.090 Step Time 25486000 50972.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60513e+03 2.41361e+04 1.76875e+04 1.91292e+02 3.46245e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63198e+04 -2.45916e+03 -2.59088e+05 6.01285e+02 -1.44543e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55904e+04 -8.89528e+04 8.83729e+05 2.97552e+02 -3.02212e+01 Constr. rmsd 3.05024e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25486999 vol min/aver 0.345! load imb.: force 9.8% pme mesh/force 1.086 Step Time 25487000 50974.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45932e+03 2.45039e+04 1.77348e+04 1.95190e+02 3.36140e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62084e+04 -2.29854e+03 -2.58793e+05 6.04376e+02 -1.44024e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60619e+04 -8.79624e+04 8.83562e+05 3.00076e+02 -2.52790e+02 Constr. rmsd 2.90318e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25487999 vol min/aver 0.350! load imb.: force 11.6% pme mesh/force 1.099 Step Time 25488000 50976.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47365e+03 2.44551e+04 1.78510e+04 1.81847e+02 3.48906e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64671e+04 -2.77476e+03 -2.59022e+05 6.25279e+02 -1.44254e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55297e+04 -8.87239e+04 8.83640e+05 2.97227e+02 2.67707e+01 Constr. rmsd 3.09039e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25488999 vol min/aver 0.344! load imb.: force 8.7% pme mesh/force 1.109 Step Time 25489000 50978.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49239e+03 2.44377e+04 1.78329e+04 1.91247e+02 3.40140e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66034e+04 -2.82709e+03 -2.58504e+05 6.44169e+02 -1.43728e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60665e+04 -8.76619e+04 8.83763e+05 3.00100e+02 -3.76568e+02 Constr. rmsd 3.05950e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25489999 vol min/aver 0.356! load imb.: force 21.4% pme mesh/force 1.007 Step Time 25490000 50980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56482e+03 2.43285e+04 1.77278e+04 1.66759e+02 3.61813e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64811e+04 -2.21950e+03 -2.59643e+05 6.11263e+02 -1.44364e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50767e+04 -8.92873e+04 8.84064e+05 2.94802e+02 2.17256e+02 Constr. rmsd 3.00330e-06 DD step 25490999 vol min/aver 0.357 load imb.: force 13.8% pme mesh/force 1.096 Step Time 25491000 50982.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57115e+03 2.41572e+04 1.79743e+04 2.00835e+02 3.55824e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64850e+04 -2.63184e+03 -2.59049e+05 6.39844e+02 -1.44094e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53676e+04 -8.87262e+04 8.83808e+05 2.96359e+02 -7.97193e+01 Constr. rmsd 3.07028e-06 DD step 25491999 vol min/aver 0.348 load imb.: force 9.7% pme mesh/force 1.121 Step Time 25492000 50984.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47169e+03 2.42067e+04 1.78537e+04 1.89718e+02 3.58827e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63878e+04 -2.79654e+03 -2.58558e+05 5.97988e+02 -1.44058e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57411e+04 -8.83174e+04 8.83877e+05 2.98358e+02 1.18424e+02 Constr. rmsd 3.09464e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25492999 vol min/aver 0.358! load imb.: force 10.2% pme mesh/force 1.138 Step Time 25493000 50986.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46955e+03 2.41863e+04 1.78498e+04 1.61741e+02 3.63633e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62236e+04 -2.25867e+03 -2.59139e+05 6.25543e+02 -1.44245e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58969e+04 -8.83479e+04 8.84096e+05 2.99192e+02 4.62463e+02 Constr. rmsd 3.20450e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25493999 vol min/aver 0.344! load imb.: force 10.9% pme mesh/force 1.095 Step Time 25494000 50988.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46333e+03 2.48916e+04 1.79828e+04 2.16614e+02 3.42181e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62358e+04 -2.42144e+03 -2.59111e+05 6.32508e+02 -1.43688e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58546e+04 -8.78336e+04 8.84008e+05 2.98966e+02 -1.71558e+02 Constr. rmsd 2.96886e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25494999 vol min/aver 0.324! load imb.: force 8.0% pme mesh/force 1.112 Step Time 25495000 50990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40295e+03 2.41950e+04 1.78629e+04 1.67370e+02 3.39696e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62589e+04 -3.02547e+03 -2.58448e+05 5.92730e+02 -1.44597e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51468e+04 -8.94499e+04 8.84153e+05 2.95178e+02 -1.33823e+02 Constr. rmsd 2.90986e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25495999 vol min/aver 0.326! load imb.: force 12.8% pme mesh/force 1.079 Step Time 25496000 50992.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46302e+03 2.45783e+04 1.79771e+04 1.84172e+02 3.31716e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59040e+04 -2.54608e+03 -2.59196e+05 6.05779e+02 -1.44713e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50295e+04 -8.96831e+04 8.84175e+05 2.94549e+02 -4.59806e+00 Constr. rmsd 2.99944e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25496999 vol min/aver 0.344! load imb.: force 9.7% pme mesh/force 1.101 Step Time 25497000 50994.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46356e+03 2.44477e+04 1.78457e+04 2.01845e+02 3.42746e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60154e+04 -2.26963e+03 -2.59713e+05 6.38199e+02 -1.44943e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53200e+04 -8.96229e+04 8.84142e+05 2.96104e+02 -3.32724e+02 Constr. rmsd 3.01170e-06 DD step 25497999 vol min/aver 0.321 load imb.: force 14.4% pme mesh/force 1.124 Step Time 25498000 50996.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54059e+03 2.39283e+04 1.78373e+04 1.72989e+02 3.45516e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61435e+04 -2.48374e+03 -2.59237e+05 6.17699e+02 -1.45025e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53053e+04 -8.97197e+04 8.84180e+05 2.96026e+02 -5.46731e+02 Constr. rmsd 2.87938e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25498999 vol min/aver 0.326! load imb.: force 9.5% pme mesh/force 1.086 Step Time 25499000 50998.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54038e+03 2.43860e+04 1.77552e+04 1.59451e+02 3.35633e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59828e+04 -2.14978e+03 -2.59977e+05 6.18431e+02 -1.45329e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51855e+04 -9.01431e+04 8.84290e+05 2.95384e+02 -3.72542e+02 Constr. rmsd 2.93430e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25499999 vol min/aver 0.299! load imb.: force 9.0% pme mesh/force 1.106 Step Time 25500000 51000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49334e+03 2.42286e+04 1.78463e+04 2.26704e+02 3.36321e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60956e+04 -2.25614e+03 -2.59805e+05 6.02911e+02 -1.45204e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44581e+04 -9.07460e+04 8.84316e+05 2.91491e+02 -3.67312e+02 Constr. rmsd 2.91009e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25500999 vol min/aver 0.303! load imb.: force 8.8% pme mesh/force 1.118 Step Time 25501000 51002.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40002e+03 2.40869e+04 1.78958e+04 1.77441e+02 3.45576e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62298e+04 -2.81719e+03 -2.59572e+05 6.13020e+02 -1.45531e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47062e+04 -9.08244e+04 8.84420e+05 2.92819e+02 -3.75870e+02 Constr. rmsd 3.03801e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25501999 vol min/aver 0.326! load imb.: force 9.5% pme mesh/force 1.120 Step Time 25502000 51004.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49120e+03 2.44633e+04 1.79060e+04 1.74923e+02 3.51928e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61940e+04 -2.43641e+03 -2.60054e+05 6.30975e+02 -1.45111e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45095e+04 -9.06010e+04 8.84551e+05 2.91766e+02 7.73627e+01 Constr. rmsd 2.94732e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25502999 vol min/aver 0.303! load imb.: force 14.3% pme mesh/force 1.080 Step Time 25503000 51006.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47417e+03 2.44284e+04 1.79284e+04 1.77100e+02 3.37756e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62155e+04 -2.20527e+03 -2.59735e+05 5.79514e+02 -1.44759e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46578e+04 -9.01016e+04 8.84538e+05 2.92560e+02 2.10277e+01 Constr. rmsd 2.94268e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25503999 vol min/aver 0.333! load imb.: force 10.2% pme mesh/force 1.125 Step Time 25504000 51008.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39254e+03 2.39930e+04 1.77437e+04 1.94315e+02 3.58231e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63750e+04 -3.02268e+03 -2.59567e+05 5.87906e+02 -1.45721e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47843e+04 -9.09365e+04 8.84511e+05 2.93237e+02 -1.11154e+02 Constr. rmsd 2.95502e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25504999 vol min/aver 0.321! load imb.: force 12.2% pme mesh/force 1.079 Step Time 25505000 51010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59919e+03 2.45070e+04 1.79328e+04 1.72974e+02 3.45332e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61515e+04 -2.19400e+03 -2.59560e+05 6.72622e+02 -1.44265e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47798e+04 -8.94848e+04 8.84586e+05 2.93213e+02 -1.59650e+02 Constr. rmsd 2.99775e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25505999 vol min/aver 0.296! load imb.: force 8.6% pme mesh/force 1.098 Step Time 25506000 51012.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47405e+03 2.39441e+04 1.79202e+04 2.23563e+02 3.41588e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62262e+04 -2.82766e+03 -2.58404e+05 5.83655e+02 -1.44444e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51389e+04 -8.93054e+04 8.84355e+05 2.95135e+02 -3.95080e+02 Constr. rmsd 3.01472e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25506999 vol min/aver 0.309! load imb.: force 12.3% pme mesh/force 1.120 Step Time 25507000 51014.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46375e+03 2.46377e+04 1.78430e+04 1.93545e+02 3.37677e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60590e+04 -2.54130e+03 -2.58360e+05 6.20677e+02 -1.43707e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51523e+04 -8.85546e+04 8.84476e+05 2.95207e+02 -4.44678e+01 Constr. rmsd 2.87426e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25507999 vol min/aver 0.307! load imb.: force 10.1% pme mesh/force 1.128 Step Time 25508000 51016.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62223e+03 2.39738e+04 1.78522e+04 1.77452e+02 3.41882e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63589e+04 -2.81364e+03 -2.59093e+05 6.50593e+02 -1.44853e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51469e+04 -8.97060e+04 8.84447e+05 2.95178e+02 -5.51911e+02 Constr. rmsd 2.95842e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25508999 vol min/aver 0.301! load imb.: force 9.6% pme mesh/force 1.107 Step Time 25509000 51018.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59764e+03 2.42853e+04 1.77290e+04 2.28872e+02 3.33820e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60383e+04 -2.76687e+03 -2.58760e+05 6.39668e+02 -1.44670e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48898e+04 -8.97805e+04 8.84483e+05 2.93802e+02 -5.41159e+02 Constr. rmsd 2.93136e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25509999 vol min/aver 0.313! load imb.: force 11.7% pme mesh/force 1.114 Step Time 25510000 51020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42705e+03 2.46372e+04 1.79365e+04 1.77797e+02 3.50082e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63399e+04 -2.79123e+03 -2.59338e+05 5.98900e+02 -1.44511e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52776e+04 -8.92334e+04 8.84731e+05 2.95878e+02 1.24519e+02 Constr. rmsd 2.92927e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25510999 vol min/aver 0.296! load imb.: force 8.9% pme mesh/force 1.122 Step Time 25511000 51022.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49490e+03 2.44471e+04 1.76783e+04 1.67654e+02 3.42469e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63414e+04 -2.08299e+03 -2.59489e+05 6.26858e+02 -1.44391e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54694e+04 -8.89219e+04 8.84641e+05 2.96904e+02 1.81253e+01 Constr. rmsd 3.06224e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25511999 vol min/aver 0.285! load imb.: force 10.9% pme mesh/force 1.137 Step Time 25512000 51024.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32466e+03 2.45735e+04 1.76762e+04 1.98923e+02 3.51956e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64085e+04 -2.81387e+03 -2.58751e+05 5.81036e+02 -1.44283e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54059e+04 -8.88767e+04 8.84785e+05 2.96564e+02 1.35008e+02 Constr. rmsd 3.03110e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25512999 vol min/aver 0.326! load imb.: force 8.2% pme mesh/force 1.094 Step Time 25513000 51026.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57649e+03 2.44446e+04 1.79156e+04 1.73024e+02 3.47803e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63677e+04 -2.11244e+03 -2.59196e+05 5.85580e+02 -1.43768e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62313e+04 -8.75362e+04 8.84899e+05 3.00982e+02 4.29017e+02 Constr. rmsd 3.06105e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25513999 vol min/aver 0.320! load imb.: force 10.4% pme mesh/force 1.117 Step Time 25514000 51028.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52678e+03 2.49205e+04 1.78974e+04 2.19097e+02 3.46136e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60930e+04 -1.91194e+03 -2.59622e+05 6.08010e+02 -1.43808e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55925e+04 -8.82152e+04 8.84878e+05 2.97563e+02 1.76620e+02 Constr. rmsd 2.95529e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25514999 vol min/aver 0.322! load imb.: force 10.3% pme mesh/force 1.087 Step Time 25515000 51030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49419e+03 2.41900e+04 1.76831e+04 2.00570e+02 3.35835e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63220e+04 -2.00301e+03 -2.59661e+05 6.42061e+02 -1.44773e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53141e+04 -8.94593e+04 8.84931e+05 2.96073e+02 5.02419e+02 Constr. rmsd 2.93512e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25515999 vol min/aver 0.296! load imb.: force 9.9% pme mesh/force 1.081 Step Time 25516000 51032.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41027e+03 2.43037e+04 1.78675e+04 1.75268e+02 3.51418e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62275e+04 -2.67877e+03 -2.59171e+05 6.41084e+02 -1.44710e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55186e+04 -8.91911e+04 8.84934e+05 2.97167e+02 -8.10674e+01 Constr. rmsd 3.10449e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25516999 vol min/aver 0.317! load imb.: force 12.9% pme mesh/force 1.106 Step Time 25517000 51034.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.20835e+03 2.41979e+04 1.79708e+04 1.96137e+02 3.51624e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60195e+04 -2.04004e+03 -2.59193e+05 6.18419e+02 -1.44506e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49978e+04 -8.95082e+04 8.84894e+05 2.94380e+02 5.18091e+02 Constr. rmsd 3.05384e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25517999 vol min/aver 0.306! load imb.: force 9.5% pme mesh/force 1.082 Step Time 25518000 51036.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50034e+03 2.44546e+04 1.78313e+04 1.56829e+02 3.51599e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63537e+04 -2.21731e+03 -2.59290e+05 6.11330e+02 -1.44083e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52326e+04 -8.88502e+04 8.84781e+05 2.95637e+02 1.23690e+02 Constr. rmsd 3.06369e-06 DD step 25518999 vol min/aver 0.273 load imb.: force 10.4% pme mesh/force 1.105 Step Time 25519000 51038.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45347e+03 2.45240e+04 1.78286e+04 2.12643e+02 3.43412e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64342e+04 -2.07680e+03 -2.59466e+05 5.69125e+02 -1.44087e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52192e+04 -8.88675e+04 8.84792e+05 2.95565e+02 -3.44849e+02 Constr. rmsd 3.00668e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25519999 vol min/aver 0.265! load imb.: force 11.0% pme mesh/force 1.083 Step Time 25520000 51040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45596e+03 2.43441e+04 1.77363e+04 2.01426e+02 3.33692e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60500e+04 -2.14896e+03 -2.58798e+05 6.06728e+02 -1.44215e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56895e+04 -8.85256e+04 8.84666e+05 2.98082e+02 -5.87570e+02 Constr. rmsd 3.07979e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25520999 vol min/aver 0.281! load imb.: force 11.7% pme mesh/force 1.075 Step Time 25521000 51042.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48157e+03 2.44038e+04 1.76907e+04 1.90881e+02 3.32006e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62938e+04 -2.49200e+03 -2.58677e+05 5.87999e+02 -1.44201e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54857e+04 -8.87149e+04 8.84694e+05 2.96992e+02 -3.31815e+02 Constr. rmsd 3.15095e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25521999 vol min/aver 0.269! load imb.: force 11.1% pme mesh/force 1.070 Step Time 25522000 51044.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56868e+03 2.44641e+04 1.79601e+04 2.00091e+02 3.44721e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62628e+04 -2.60504e+03 -2.58584e+05 6.13822e+02 -1.43672e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51294e+04 -8.85423e+04 8.84865e+05 2.95084e+02 9.47669e+01 Constr. rmsd 2.89003e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25522999 vol min/aver 0.290! load imb.: force 13.3% pme mesh/force 1.116 Step Time 25523000 51046.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40055e+03 2.42562e+04 1.77334e+04 1.88184e+02 3.29494e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61726e+04 -1.30677e+03 -2.59831e+05 5.86076e+02 -1.44506e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54652e+04 -8.90405e+04 8.84779e+05 2.96882e+02 1.94716e+02 Constr. rmsd 2.89262e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25523999 vol min/aver 0.301! load imb.: force 10.8% pme mesh/force 1.089 Step Time 25524000 51048.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46080e+03 2.45054e+04 1.77129e+04 1.89343e+02 3.43066e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64050e+04 -2.80999e+03 -2.58247e+05 6.03741e+02 -1.43749e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54069e+04 -8.83425e+04 8.84879e+05 2.96570e+02 -2.13425e+02 Constr. rmsd 2.95087e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25524999 vol min/aver 0.326! load imb.: force 12.0% pme mesh/force 1.116 Step Time 25525000 51050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40824e+03 2.43847e+04 1.78471e+04 1.99907e+02 3.39609e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62702e+04 -1.99155e+03 -2.58995e+05 6.08237e+02 -1.43872e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57027e+04 -8.81696e+04 8.84839e+05 2.98153e+02 -3.52447e+01 Constr. rmsd 3.02403e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25525999 vol min/aver 0.330! load imb.: force 10.7% pme mesh/force 1.125 Step Time 25526000 51052.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27365e+03 2.39118e+04 1.79628e+04 1.81899e+02 3.48360e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64314e+04 -1.85555e+03 -2.60185e+05 6.32768e+02 -1.45163e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54587e+04 -8.97043e+04 8.85091e+05 2.96847e+02 -3.85071e+01 Constr. rmsd 3.04875e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25526999 vol min/aver 0.340! load imb.: force 10.3% pme mesh/force 1.107 Step Time 25527000 51054.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42158e+03 2.44088e+04 1.80001e+04 2.08465e+02 3.47434e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63945e+04 -2.05740e+03 -2.59820e+05 6.16058e+02 -1.44354e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47739e+04 -8.95798e+04 8.85078e+05 2.93181e+02 4.73156e+01 Constr. rmsd 2.95354e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25527999 vol min/aver 0.338! load imb.: force 11.4% pme mesh/force 1.036 Step Time 25528000 51056.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45168e+03 2.43654e+04 1.78003e+04 1.83256e+02 3.27540e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63480e+04 -2.18643e+03 -2.59238e+05 6.18131e+02 -1.44382e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57191e+04 -8.86628e+04 8.85071e+05 2.98241e+02 -4.54152e+02 Constr. rmsd 3.08469e-06 DD step 25528999 vol min/aver 0.320 load imb.: force 9.8% pme mesh/force 1.069 Step Time 25529000 51058.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41762e+03 2.45810e+04 1.80139e+04 1.68628e+02 3.42721e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62338e+04 -2.01000e+03 -2.59397e+05 5.85130e+02 -1.43979e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55579e+04 -8.84215e+04 8.85136e+05 2.97378e+02 3.75540e+01 Constr. rmsd 2.95216e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25529999 vol min/aver 0.329! load imb.: force 9.2% pme mesh/force 1.048 Step Time 25530000 51060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32224e+03 2.41542e+04 1.78402e+04 1.66979e+02 3.45061e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63646e+04 -2.44104e+03 -2.58797e+05 5.95708e+02 -1.44343e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47514e+04 -8.95921e+04 8.85084e+05 2.93061e+02 4.02893e+02 Constr. rmsd 3.03560e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25530999 vol min/aver 0.342! load imb.: force 10.1% pme mesh/force 1.034 Step Time 25531000 51062.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52661e+03 2.43233e+04 1.78505e+04 1.82250e+02 3.42328e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65158e+04 -2.00911e+03 -2.59735e+05 6.09761e+02 -1.44312e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50160e+04 -8.92962e+04 8.85159e+05 2.94477e+02 -3.80514e+01 Constr. rmsd 3.10678e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25531999 vol min/aver 0.338! load imb.: force 10.5% pme mesh/force 1.076 Step Time 25532000 51064.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47991e+03 2.47791e+04 1.77720e+04 1.57564e+02 3.40669e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62531e+04 -2.62117e+03 -2.58853e+05 6.34501e+02 -1.43991e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57960e+04 -8.81953e+04 8.85095e+05 2.98653e+02 -4.03015e+02 Constr. rmsd 3.09132e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25532999 vol min/aver 0.346! load imb.: force 8.8% pme mesh/force 1.077 Step Time 25533000 51066.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63417e+03 2.45187e+04 1.76735e+04 2.18534e+02 3.53425e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63855e+04 -2.22740e+03 -2.58960e+05 6.40516e+02 -1.43582e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56881e+04 -8.78939e+04 8.85197e+05 2.98075e+02 2.66764e+02 Constr. rmsd 3.12163e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25533999 vol min/aver 0.341! load imb.: force 14.0% pme mesh/force 1.036 Step Time 25534000 51068.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54074e+03 2.45311e+04 1.78522e+04 1.76870e+02 3.47283e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64147e+04 -1.74122e+03 -2.59480e+05 6.64797e+02 -1.43568e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49217e+04 -8.86467e+04 8.85262e+05 2.93973e+02 2.25884e+02 Constr. rmsd 3.04421e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25534999 vol min/aver 0.327! load imb.: force 11.6% pme mesh/force 1.041 Step Time 25535000 51070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48780e+03 2.40599e+04 1.75951e+04 2.04884e+02 3.50291e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.68454e+04 -2.03431e+03 -2.59152e+05 6.59561e+02 -1.43830e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60430e+04 -8.77873e+04 8.85351e+05 2.99974e+02 1.79832e+02 Constr. rmsd 3.03006e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25535999 vol min/aver 0.309! load imb.: force 10.6% pme mesh/force 1.060 Step Time 25536000 51072.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42110e+03 2.41229e+04 1.77809e+04 2.01813e+02 3.42679e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63414e+04 -2.48691e+03 -2.58096e+05 6.31195e+02 -1.43657e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51366e+04 -8.85202e+04 8.85281e+05 2.95123e+02 -9.53438e+01 Constr. rmsd 3.10562e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25536999 vol min/aver 0.295! load imb.: force 9.7% pme mesh/force 1.080 Step Time 25537000 51074.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49190e+03 2.43913e+04 1.77254e+04 1.82685e+02 3.37631e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63060e+04 -2.20237e+03 -2.58423e+05 6.26444e+02 -1.43525e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56377e+04 -8.78872e+04 8.85317e+05 2.97805e+02 4.53313e+01 Constr. rmsd 2.99321e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25537999 vol min/aver 0.327! load imb.: force 9.5% pme mesh/force 1.097 Step Time 25538000 51076.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52789e+03 2.42336e+04 1.77729e+04 2.05232e+02 3.35833e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61398e+04 -2.07394e+03 -2.59072e+05 5.86047e+02 -1.44322e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48273e+04 -8.94944e+04 8.85397e+05 2.93467e+02 -1.79213e+02 Constr. rmsd 2.92979e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25538999 vol min/aver 0.300! load imb.: force 12.5% pme mesh/force 1.061 Step Time 25539000 51078.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46823e+03 2.43202e+04 1.78066e+04 2.09817e+02 3.46229e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62325e+04 -2.36287e+03 -2.58631e+05 6.23325e+02 -1.43871e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57640e+04 -8.81071e+04 8.85444e+05 2.98481e+02 -6.33702e+01 Constr. rmsd 3.12623e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25539999 vol min/aver 0.331! load imb.: force 12.4% pme mesh/force 1.037 Step Time 25540000 51080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32883e+03 2.46583e+04 1.76389e+04 1.82686e+02 3.48312e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62752e+04 -2.03749e+03 -2.59480e+05 6.43229e+02 -1.44307e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51598e+04 -8.91470e+04 8.85556e+05 2.95247e+02 5.18559e+02 Constr. rmsd 3.01141e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25540999 vol min/aver 0.329! load imb.: force 12.2% pme mesh/force 1.042 Step Time 25541000 51082.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62708e+03 2.46688e+04 1.79464e+04 1.76961e+02 3.52182e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61741e+04 -2.16869e+03 -2.59205e+05 6.13585e+02 -1.43645e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48093e+04 -8.88356e+04 8.85802e+05 2.93371e+02 -3.81728e+01 Constr. rmsd 2.95535e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25541999 vol min/aver 0.313! load imb.: force 11.6% pme mesh/force 1.067 Step Time 25542000 51084.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48261e+03 2.43838e+04 1.78333e+04 1.74754e+02 3.33506e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60102e+04 -2.68227e+03 -2.58262e+05 6.24343e+02 -1.44101e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58380e+04 -8.82625e+04 8.85917e+05 2.98877e+02 1.94106e+02 Constr. rmsd 3.06200e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25542999 vol min/aver 0.330! load imb.: force 9.8% pme mesh/force 1.085 Step Time 25543000 51086.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29748e+03 2.39514e+04 1.79846e+04 1.99287e+02 3.49075e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60175e+04 -2.44306e+03 -2.59259e+05 6.00986e+02 -1.45160e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56147e+04 -8.95450e+04 8.85765e+05 2.97682e+02 2.43288e+02 Constr. rmsd 3.02079e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25543999 vol min/aver 0.326! load imb.: force 9.1% pme mesh/force 1.058 Step Time 25544000 51088.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61960e+03 2.44563e+04 1.77591e+04 1.90694e+02 3.49586e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59926e+04 -2.61904e+03 -2.58575e+05 6.02935e+02 -1.44077e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50071e+04 -8.90700e+04 8.85739e+05 2.94430e+02 1.55382e+01 Constr. rmsd 2.97961e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25544999 vol min/aver 0.333! load imb.: force 10.2% pme mesh/force 1.086 Step Time 25545000 51090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45194e+03 2.43946e+04 1.79118e+04 1.70805e+02 3.55809e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61469e+04 -2.32770e+03 -2.58712e+05 6.22866e+02 -1.43782e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57696e+04 -8.80127e+04 8.85687e+05 2.98511e+02 2.65554e+02 Constr. rmsd 3.03336e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25545999 vol min/aver 0.319! load imb.: force 11.5% pme mesh/force 1.088 Step Time 25546000 51092.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65556e+03 2.45590e+04 1.79831e+04 1.72634e+02 3.35574e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59779e+04 -1.59411e+03 -2.59800e+05 6.72418e+02 -1.44018e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55042e+04 -8.85133e+04 8.85795e+05 2.97090e+02 -5.02865e+01 Constr. rmsd 3.04598e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25546999 vol min/aver 0.325! load imb.: force 10.6% pme mesh/force 1.098 Step Time 25547000 51094.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60906e+03 2.43423e+04 1.78828e+04 2.05792e+02 3.34823e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61468e+04 -3.30416e+03 -2.58612e+05 6.21634e+02 -1.44760e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49822e+04 -8.97777e+04 8.85766e+05 2.94296e+02 -3.69206e+02 Constr. rmsd 2.91572e-06 DD step 25547999 vol min/aver 0.351 load imb.: force 11.9% pme mesh/force 1.106 Step Time 25548000 51096.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50530e+03 2.46012e+04 1.80170e+04 1.71753e+02 3.49301e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58951e+04 -2.19146e+03 -2.58858e+05 6.08541e+02 -1.43758e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59520e+04 -8.78055e+04 8.85864e+05 2.99487e+02 3.76343e+02 Constr. rmsd 2.92009e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25548999 vol min/aver 0.346! load imb.: force 8.2% pme mesh/force 1.119 Step Time 25549000 51098.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65218e+03 2.42448e+04 1.79195e+04 1.62071e+02 3.37980e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60247e+04 -3.16148e+03 -2.57958e+05 6.12241e+02 -1.44124e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61007e+04 -8.80230e+04 8.85893e+05 3.00283e+02 -7.70687e+02 Constr. rmsd 2.99254e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25549999 vol min/aver 0.365! load imb.: force 12.8% pme mesh/force 1.115 Step Time 25550000 51100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67297e+03 2.45226e+04 1.78989e+04 1.89380e+02 3.42184e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60667e+04 -2.49877e+03 -2.57994e+05 6.53143e+02 -1.43067e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52097e+04 -8.78575e+04 8.86068e+05 2.95514e+02 2.59088e+02 Constr. rmsd 2.87626e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25550999 vol min/aver 0.358! load imb.: force 9.4% pme mesh/force 1.110 Step Time 25551000 51102.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44576e+03 2.44680e+04 1.79236e+04 1.84933e+02 3.51275e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60723e+04 -2.73656e+03 -2.58046e+05 5.80957e+02 -1.43594e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59536e+04 -8.76402e+04 8.86059e+05 2.99496e+02 2.63355e+02 Constr. rmsd 3.03087e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25551999 vol min/aver 0.357! load imb.: force 18.5% pme mesh/force 1.043 Step Time 25552000 51104.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42738e+03 2.42178e+04 1.80269e+04 1.85203e+02 3.43018e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62366e+04 -2.61289e+03 -2.59349e+05 6.24792e+02 -1.44813e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53718e+04 -8.94409e+04 8.86035e+05 2.96382e+02 -2.19708e+02 Constr. rmsd 2.98291e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25552999 vol min/aver 0.365! load imb.: force 11.8% pme mesh/force 1.044 Step Time 25553000 51106.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38121e+03 2.46340e+04 1.78033e+04 1.66523e+02 3.45324e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59803e+04 -2.49359e+03 -2.58678e+05 6.16230e+02 -1.44136e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55576e+04 -8.85788e+04 8.86027e+05 2.97376e+02 8.81902e+01 Constr. rmsd 3.07321e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25553999 vol min/aver 0.339! load imb.: force 11.2% pme mesh/force 1.049 Step Time 25554000 51108.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30171e+03 2.44393e+04 1.78829e+04 1.86243e+02 3.51535e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61850e+04 -2.74381e+03 -2.59244e+05 6.11135e+02 -1.44866e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57808e+04 -8.90853e+04 8.86123e+05 2.98571e+02 4.24248e+02 Constr. rmsd 3.04825e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25554999 vol min/aver 0.344! load imb.: force 12.0% pme mesh/force 1.033 Step Time 25555000 51110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50421e+03 2.44134e+04 1.78683e+04 1.98407e+02 3.51308e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62318e+04 -2.32799e+03 -2.59731e+05 6.56088e+02 -1.44674e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57199e+04 -8.89537e+04 8.86197e+05 2.98245e+02 3.32240e+02 Constr. rmsd 3.06454e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25555999 vol min/aver 0.332! load imb.: force 9.9% pme mesh/force 1.117 Step Time 25556000 51112.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37975e+03 2.42376e+04 1.78546e+04 1.91211e+02 3.35525e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60722e+04 -2.29699e+03 -2.59452e+05 6.16766e+02 -1.45041e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53692e+04 -8.96721e+04 8.86308e+05 2.96368e+02 -4.41927e+02 Constr. rmsd 2.89336e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25556999 vol min/aver 0.333! load imb.: force 9.4% pme mesh/force 1.078 Step Time 25557000 51114.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34943e+03 2.42635e+04 1.77391e+04 1.98150e+02 3.42135e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60288e+04 -2.27165e+03 -2.59378e+05 6.48059e+02 -1.45001e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50299e+04 -8.99711e+04 8.86208e+05 2.94552e+02 -5.47625e+01 Constr. rmsd 2.98668e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25557999 vol min/aver 0.325! load imb.: force 9.6% pme mesh/force 1.141 Step Time 25558000 51116.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57947e+03 2.42415e+04 1.78756e+04 2.43955e+02 3.47278e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59659e+04 -3.02437e+03 -2.58145e+05 5.93489e+02 -1.44197e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54604e+04 -8.87366e+04 8.86251e+05 2.96856e+02 -4.29911e+02 Constr. rmsd 3.00977e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25558999 vol min/aver 0.320! load imb.: force 9.0% pme mesh/force 1.107 Step Time 25559000 51118.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53604e+03 2.45521e+04 1.79351e+04 1.87443e+02 3.47641e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60733e+04 -2.43467e+03 -2.58701e+05 5.95898e+02 -1.43779e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50441e+04 -8.87349e+04 8.86304e+05 2.94627e+02 -3.09892e+02 Constr. rmsd 2.98056e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25559999 vol min/aver 0.312! load imb.: force 10.6% pme mesh/force 1.044 Step Time 25560000 51120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40703e+03 2.45183e+04 1.80809e+04 1.99213e+02 3.36437e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59769e+04 -2.42197e+03 -2.58461e+05 5.81880e+02 -1.43754e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49240e+04 -8.88304e+04 8.86329e+05 2.93985e+02 3.35851e+02 Constr. rmsd 3.02128e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25560999 vol min/aver 0.315! load imb.: force 9.6% pme mesh/force 1.088 Step Time 25561000 51122.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48651e+03 2.45677e+04 1.79549e+04 1.91904e+02 3.45854e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61347e+04 -2.48120e+03 -2.58649e+05 6.41720e+02 -1.43694e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54722e+04 -8.82218e+04 8.86370e+05 2.96919e+02 -7.83239e+01 Constr. rmsd 2.95065e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25561999 vol min/aver 0.327! load imb.: force 11.0% pme mesh/force 1.084 Step Time 25562000 51124.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69671e+03 2.45357e+04 1.79317e+04 1.81035e+02 3.55129e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62439e+04 -2.58409e+03 -2.58030e+05 6.32592e+02 -1.42841e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50202e+04 -8.78212e+04 8.86590e+05 2.94500e+02 1.99377e+02 Constr. rmsd 2.95758e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25562999 vol min/aver 0.326! load imb.: force 13.6% pme mesh/force 1.100 Step Time 25563000 51126.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48321e+03 2.44665e+04 1.79075e+04 1.74367e+02 3.47512e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61693e+04 -2.13124e+03 -2.58647e+05 6.38165e+02 -1.43464e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50596e+04 -8.84046e+04 8.86658e+05 2.94711e+02 2.71280e+02 Constr. rmsd 2.93770e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25563999 vol min/aver 0.321! load imb.: force 12.4% pme mesh/force 1.074 Step Time 25564000 51128.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50558e+03 2.44382e+04 1.79058e+04 2.26410e+02 3.36125e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60299e+04 -2.26738e+03 -2.59157e+05 6.49092e+02 -1.44308e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46292e+04 -8.96791e+04 8.86720e+05 2.92407e+02 6.19293e+01 Constr. rmsd 2.97323e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25564999 vol min/aver 0.316! load imb.: force 10.8% pme mesh/force 1.105 Step Time 25565000 51130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55140e+03 2.43355e+04 1.79374e+04 2.12142e+02 3.30633e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58802e+04 -1.81958e+03 -2.59561e+05 5.94069e+02 -1.44564e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53256e+04 -8.92384e+04 8.86541e+05 2.96135e+02 -2.28339e+02 Constr. rmsd 2.83095e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25565999 vol min/aver 0.305! load imb.: force 11.8% pme mesh/force 1.046 Step Time 25566000 51132.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58263e+03 2.43313e+04 1.80417e+04 1.81989e+02 3.49050e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61492e+04 -1.36471e+03 -2.60424e+05 6.07637e+02 -1.44404e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53175e+04 -8.90862e+04 8.86742e+05 2.96091e+02 3.46426e+02 Constr. rmsd 3.01326e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25566999 vol min/aver 0.318! load imb.: force 11.7% pme mesh/force 1.079 Step Time 25567000 51134.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61331e+03 2.47477e+04 1.77748e+04 1.64445e+02 3.37212e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61599e+04 -2.60800e+03 -2.58515e+05 5.89119e+02 -1.43701e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51309e+04 -8.85704e+04 8.86776e+05 2.95092e+02 -6.39468e+02 Constr. rmsd 2.91794e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25567999 vol min/aver 0.318! load imb.: force 12.8% pme mesh/force 1.109 Step Time 25568000 51136.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52249e+03 2.45232e+04 1.80214e+04 1.94740e+02 3.49784e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59674e+04 -1.86710e+03 -2.59617e+05 6.83044e+02 -1.44074e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57160e+04 -8.83582e+04 8.86705e+05 2.98224e+02 2.99412e+02 Constr. rmsd 2.95691e-06 DD step 25568999 vol min/aver 0.314 load imb.: force 9.7% pme mesh/force 1.068 Step Time 25569000 51138.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57069e+03 2.42883e+04 1.77778e+04 1.62350e+02 3.51412e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62376e+04 -2.37006e+03 -2.59440e+05 6.34378e+02 -1.44624e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57154e+04 -8.89091e+04 8.86786e+05 2.98221e+02 -9.52148e+01 Constr. rmsd 3.13237e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25569999 vol min/aver 0.321! load imb.: force 9.5% pme mesh/force 1.081 Step Time 25570000 51140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53258e+03 2.40148e+04 1.77794e+04 1.84266e+02 3.43788e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61800e+04 -1.82860e+03 -2.59929e+05 6.50068e+02 -1.44979e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55556e+04 -8.94232e+04 8.86938e+05 2.97365e+02 7.89723e+01 Constr. rmsd 2.90391e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25570999 vol min/aver 0.334! load imb.: force 9.4% pme mesh/force 1.080 Step Time 25571000 51142.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56776e+03 2.42671e+04 1.79661e+04 1.74396e+02 3.48418e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63640e+04 -2.82998e+03 -2.58897e+05 6.20672e+02 -1.44283e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51725e+04 -8.91108e+04 8.86973e+05 2.95315e+02 -3.39972e+02 Constr. rmsd 2.93394e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25571999 vol min/aver 0.325! load imb.: force 8.8% pme mesh/force 1.059 Step Time 25572000 51144.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54863e+03 2.40710e+04 1.80764e+04 2.28526e+02 3.41177e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63034e+04 -2.42382e+03 -2.58474e+05 6.47055e+02 -1.43611e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51080e+04 -8.85027e+04 8.86905e+05 2.94970e+02 9.49594e+01 Constr. rmsd 2.96930e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25572999 vol min/aver 0.345! load imb.: force 8.5% pme mesh/force 1.099 Step Time 25573000 51146.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35677e+03 2.41420e+04 1.79917e+04 1.89417e+02 3.36813e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61183e+04 -2.31963e+03 -2.58986e+05 6.11512e+02 -1.44528e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48102e+04 -8.97178e+04 8.86859e+05 2.93376e+02 -7.88172e+01 Constr. rmsd 2.88238e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25573999 vol min/aver 0.345! load imb.: force 10.1% pme mesh/force 1.118 Step Time 25574000 51148.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43499e+03 2.40034e+04 1.79619e+04 1.71481e+02 3.54954e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62544e+04 -1.93297e+03 -2.59012e+05 6.04710e+02 -1.43965e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56676e+04 -8.82970e+04 8.86747e+05 2.97965e+02 2.79833e+01 Constr. rmsd 3.01873e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25574999 vol min/aver 0.350! load imb.: force 12.6% pme mesh/force 1.097 Step Time 25575000 51150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28902e+03 2.44449e+04 1.81501e+04 1.63957e+02 3.37719e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60506e+04 -2.57412e+03 -2.58940e+05 6.63734e+02 -1.44375e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48752e+04 -8.94993e+04 8.87016e+05 2.93724e+02 1.88267e+02 Constr. rmsd 2.90349e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25575999 vol min/aver 0.346! load imb.: force 8.0% pme mesh/force 1.092 Step Time 25576000 51152.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42141e+03 2.40079e+04 1.80135e+04 2.17764e+02 3.56415e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61355e+04 -2.25678e+03 -2.58851e+05 5.66789e+02 -1.44181e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49268e+04 -8.92545e+04 8.86988e+05 2.94000e+02 -2.82582e+02 Constr. rmsd 2.92021e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25576999 vol min/aver 0.344! load imb.: force 9.0% pme mesh/force 1.097 Step Time 25577000 51154.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46219e+03 2.40943e+04 1.79633e+04 2.05606e+02 3.57543e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61507e+04 -1.88629e+03 -2.59409e+05 6.33741e+02 -1.44211e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51432e+04 -8.90673e+04 8.86990e+05 2.95158e+02 8.32643e+02 Constr. rmsd 2.97823e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25577999 vol min/aver 0.338! load imb.: force 11.3% pme mesh/force 1.106 Step Time 25578000 51156.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64859e+03 2.44147e+04 1.80045e+04 1.59967e+02 3.48353e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62130e+04 -2.74101e+03 -2.58530e+05 5.97579e+02 -1.43750e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58689e+04 -8.78806e+04 8.87017e+05 2.99043e+02 1.00904e+01 Constr. rmsd 3.06220e-06 DD step 25578999 vol min/aver 0.335 load imb.: force 11.7% pme mesh/force 1.099 Step Time 25579000 51158.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48721e+03 2.41732e+04 1.79601e+04 2.03778e+02 3.45960e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60588e+04 -2.62100e+03 -2.59045e+05 6.18931e+02 -1.44705e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47713e+04 -8.99336e+04 8.87108e+05 2.93167e+02 1.42046e+02 Constr. rmsd 2.99407e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25579999 vol min/aver 0.310! load imb.: force 11.0% pme mesh/force 1.084 Step Time 25580000 51160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41376e+03 2.40527e+04 1.78503e+04 1.96295e+02 3.39443e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62908e+04 -2.36769e+03 -2.59198e+05 6.33906e+02 -1.44734e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48617e+04 -8.98719e+04 8.86998e+05 2.93651e+02 -4.05442e+02 Constr. rmsd 3.14001e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25580999 vol min/aver 0.316! load imb.: force 15.8% pme mesh/force 1.025 Step Time 25581000 51162.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72946e+03 2.45094e+04 1.78526e+04 1.80986e+02 3.43991e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62432e+04 -1.97806e+03 -2.59810e+05 6.05346e+02 -1.44227e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50638e+04 -8.91632e+04 8.87176e+05 2.94733e+02 -1.30964e+02 Constr. rmsd 2.84946e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25581999 vol min/aver 0.322! load imb.: force 11.3% pme mesh/force 1.090 Step Time 25582000 51164.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46249e+03 2.45619e+04 1.80002e+04 1.90531e+02 3.44410e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62032e+04 -2.26085e+03 -2.59165e+05 5.99451e+02 -1.43964e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54828e+04 -8.84811e+04 8.87400e+05 2.96976e+02 4.86251e+02 Constr. rmsd 2.96264e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25582999 vol min/aver 0.317! load imb.: force 10.7% pme mesh/force 1.073 Step Time 25583000 51166.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60861e+03 2.41730e+04 1.79107e+04 2.13001e+02 3.41650e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61358e+04 -1.78603e+03 -2.59724e+05 6.38618e+02 -1.44413e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44326e+04 -8.99807e+04 8.87359e+05 2.91355e+02 -7.47798e+01 Constr. rmsd 2.92743e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25583999 vol min/aver 0.332! load imb.: force 11.9% pme mesh/force 1.086 Step Time 25584000 51168.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55606e+03 2.44569e+04 1.76939e+04 2.08096e+02 3.36277e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64524e+04 -2.22575e+03 -2.60267e+05 6.32775e+02 -1.45130e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51507e+04 -8.99789e+04 8.87415e+05 2.95198e+02 -2.69177e+02 Constr. rmsd 2.87968e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25584999 vol min/aver 0.327! load imb.: force 9.9% pme mesh/force 1.102 Step Time 25585000 51170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57242e+03 2.43866e+04 1.79346e+04 1.87518e+02 3.47630e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65218e+04 -2.67501e+03 -2.59444e+05 6.09664e+02 -1.44430e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60491e+04 -8.83807e+04 8.87465e+05 3.00007e+02 -1.98985e+02 Constr. rmsd 3.12913e-06 DD step 25585999 vol min/aver 0.321 load imb.: force 14.5% pme mesh/force 1.046 Step Time 25586000 51172.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38784e+03 2.42200e+04 1.80612e+04 1.84770e+02 3.45475e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63841e+04 -2.25172e+03 -2.58746e+05 6.40005e+02 -1.43666e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59133e+04 -8.77522e+04 8.87462e+05 2.99280e+02 3.05394e+02 Constr. rmsd 3.02173e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25586999 vol min/aver 0.307! load imb.: force 10.7% pme mesh/force 1.081 Step Time 25587000 51174.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55084e+03 2.44510e+04 1.76796e+04 1.97079e+02 3.38532e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63686e+04 -1.81435e+03 -2.59483e+05 6.17989e+02 -1.44047e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64289e+04 -8.76180e+04 8.87445e+05 3.02040e+02 1.55005e+02 Constr. rmsd 3.14569e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25587999 vol min/aver 0.324! load imb.: force 12.9% pme mesh/force 1.069 Step Time 25588000 51176.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58139e+03 2.46648e+04 1.77158e+04 1.82336e+02 3.32803e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63214e+04 -2.72505e+03 -2.58601e+05 5.87853e+02 -1.43944e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55817e+04 -8.83625e+04 8.87704e+05 2.97505e+02 -3.35456e+02 Constr. rmsd 3.02192e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25588999 vol min/aver 0.313! load imb.: force 12.4% pme mesh/force 1.112 Step Time 25589000 51178.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51846e+03 2.40873e+04 1.76948e+04 2.03673e+02 3.42695e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64960e+04 -2.58537e+03 -2.59114e+05 6.11517e+02 -1.44660e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52209e+04 -8.94395e+04 8.87723e+05 2.95574e+02 -1.35049e+02 Constr. rmsd 3.01106e-06 DD step 25589999 vol min/aver 0.317 load imb.: force 10.0% pme mesh/force 1.114 Step Time 25590000 51180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45708e+03 2.44088e+04 1.77773e+04 1.67067e+02 3.45248e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65049e+04 -1.53140e+03 -2.60517e+05 6.49218e+02 -1.44632e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55415e+04 -8.90902e+04 8.87586e+05 2.97290e+02 6.55791e+02 Constr. rmsd 3.13196e-06 DD step 25590999 vol min/aver 0.318 load imb.: force 8.6% pme mesh/force 1.055 Step Time 25591000 51182.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39700e+03 2.44878e+04 1.78455e+04 1.55654e+02 3.35905e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63109e+04 -2.24861e+03 -2.58844e+05 5.95352e+02 -1.43942e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53358e+04 -8.86058e+04 8.87616e+05 2.96189e+02 2.79430e+01 Constr. rmsd 3.10323e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25591999 vol min/aver 0.318! load imb.: force 12.3% pme mesh/force 1.039 Step Time 25592000 51184.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44791e+03 2.45351e+04 1.79658e+04 2.09389e+02 3.55864e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63987e+04 -2.59785e+03 -2.58636e+05 6.38850e+02 -1.43479e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58621e+04 -8.76171e+04 8.87746e+05 2.99006e+02 -5.14846e+01 Constr. rmsd 2.94036e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25592999 vol min/aver 0.327! load imb.: force 11.4% pme mesh/force 1.063 Step Time 25593000 51186.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51658e+03 2.44031e+04 1.79690e+04 1.80476e+02 3.37538e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63956e+04 -2.89344e+03 -2.57612e+05 6.02217e+02 -1.43063e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56781e+04 -8.73853e+04 8.87906e+05 2.98021e+02 1.91696e+01 Constr. rmsd 3.02783e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25593999 vol min/aver 0.318! load imb.: force 9.9% pme mesh/force 1.101 Step Time 25594000 51188.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43879e+03 2.43152e+04 1.79282e+04 2.20538e+02 3.44440e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60928e+04 -2.37361e+03 -2.59161e+05 6.36572e+02 -1.44458e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57551e+04 -8.87027e+04 8.87993e+05 2.98433e+02 6.24270e+01 Constr. rmsd 2.92764e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25594999 vol min/aver 0.296! load imb.: force 13.5% pme mesh/force 1.079 Step Time 25595000 51190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33448e+03 2.42565e+04 1.80408e+04 1.77228e+02 3.55282e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62769e+04 -2.06470e+03 -2.59655e+05 6.31653e+02 -1.44450e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63622e+04 -8.80873e+04 8.87959e+05 3.01683e+02 7.04721e+02 Constr. rmsd 2.95164e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25595999 vol min/aver 0.269! load imb.: force 9.1% pme mesh/force 1.131 Step Time 25596000 51192.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56350e+03 2.43570e+04 1.79017e+04 1.68808e+02 3.39812e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59789e+04 -2.21386e+03 -2.59181e+05 6.77918e+02 -1.44349e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52310e+04 -8.91179e+04 8.87917e+05 2.95628e+02 1.19336e+02 Constr. rmsd 2.87902e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25596999 vol min/aver 0.263! load imb.: force 9.7% pme mesh/force 1.081 Step Time 25597000 51194.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39736e+03 2.45823e+04 1.78604e+04 1.77794e+02 3.45729e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58890e+04 -2.26455e+03 -2.59353e+05 6.25874e+02 -1.44627e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61004e+04 -8.85267e+04 8.88070e+05 3.00282e+02 3.88951e+02 Constr. rmsd 3.01821e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25597999 vol min/aver 0.266! load imb.: force 25.4% pme mesh/force 0.993 Step Time 25598000 51196.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49719e+03 2.41255e+04 1.78270e+04 1.59583e+02 3.40036e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59482e+04 -1.98111e+03 -2.59921e+05 6.11996e+02 -1.45333e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52416e+04 -9.00909e+04 8.87969e+05 2.95685e+02 -7.58347e+01 Constr. rmsd 3.03875e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25598999 vol min/aver 0.297! load imb.: force 15.0% pme mesh/force 1.109 Step Time 25599000 51198.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69545e+03 2.47437e+04 1.80537e+04 1.80248e+02 3.53231e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59759e+04 -1.89583e+03 -2.59286e+05 5.81633e+02 -1.43419e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52512e+04 -8.81682e+04 8.88028e+05 2.95736e+02 3.07566e+02 Constr. rmsd 3.08286e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25599999 vol min/aver 0.302! load imb.: force 8.9% pme mesh/force 1.101 Step Time 25600000 51200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66257e+03 2.42145e+04 1.78097e+04 2.08553e+02 3.39831e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60413e+04 -2.49844e+03 -2.58893e+05 6.09211e+02 -1.44447e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53509e+04 -8.90966e+04 8.87954e+05 2.96270e+02 -6.60865e+02 Constr. rmsd 3.03444e-06 DD step 25600999 vol min/aver 0.311 load imb.: force 10.1% pme mesh/force 1.106 Step Time 25601000 51202.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41553e+03 2.44097e+04 1.77703e+04 1.74812e+02 3.37707e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62177e+04 -2.81816e+03 -2.58256e+05 6.44006e+02 -1.44065e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50542e+04 -8.90112e+04 8.87938e+05 2.94682e+02 -1.67690e+02 Constr. rmsd 3.10333e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25601999 vol min/aver 0.319! load imb.: force 10.6% pme mesh/force 1.084 Step Time 25602000 51204.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60186e+03 2.45537e+04 1.79621e+04 1.80921e+02 3.44361e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62895e+04 -2.58385e+03 -2.59322e+05 5.96643e+02 -1.44278e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54059e+04 -8.88716e+04 8.88100e+05 2.96564e+02 -2.60106e+01 Constr. rmsd 3.10726e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25602999 vol min/aver 0.327! load imb.: force 13.9% pme mesh/force 1.117 Step Time 25603000 51206.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41416e+03 2.45749e+04 1.78736e+04 1.90835e+02 3.38676e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61523e+04 -2.42395e+03 -2.59175e+05 6.12318e+02 -1.44394e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56474e+04 -8.87469e+04 8.88232e+05 2.97857e+02 -2.76142e+01 Constr. rmsd 2.94793e-06 DD step 25603999 vol min/aver 0.325 load imb.: force 12.0% pme mesh/force 1.080 Step Time 25604000 51208.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51498e+03 2.43545e+04 1.77180e+04 1.74662e+02 3.42610e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61133e+04 -1.54805e+03 -2.59706e+05 6.31772e+02 -1.44321e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57522e+04 -8.85687e+04 8.88275e+05 2.98418e+02 4.09658e+02 Constr. rmsd 3.08734e-06 DD step 25604999 vol min/aver 0.309 load imb.: force 9.8% pme mesh/force 1.103 Step Time 25605000 51210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42822e+03 2.43883e+04 1.76960e+04 1.87169e+02 3.36442e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61177e+04 -2.48404e+03 -2.58936e+05 6.43855e+02 -1.44594e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47360e+04 -8.98578e+04 8.88170e+05 2.92978e+02 -1.79706e+02 Constr. rmsd 2.99780e-06 DD step 25605999 vol min/aver 0.307 load imb.: force 9.2% pme mesh/force 1.090 Step Time 25606000 51212.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50276e+03 2.41289e+04 1.76381e+04 1.66088e+02 3.35456e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62617e+04 -2.20815e+03 -2.59360e+05 6.46251e+02 -1.44870e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51510e+04 -8.97188e+04 8.88161e+05 2.95200e+02 1.71850e+02 Constr. rmsd 3.14628e-06 DD step 25606999 vol min/aver 0.313 load imb.: force 7.2% pme mesh/force 1.098 Step Time 25607000 51214.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45192e+03 2.43388e+04 1.78790e+04 1.69549e+02 3.38613e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58966e+04 -2.05481e+03 -2.59605e+05 5.98273e+02 -1.44940e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49751e+04 -8.99644e+04 8.88146e+05 2.94258e+02 -1.72239e+02 Constr. rmsd 3.10993e-06 DD step 25607999 vol min/aver 0.311 load imb.: force 11.8% pme mesh/force 1.107 Step Time 25608000 51216.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59091e+03 2.40830e+04 1.78068e+04 1.84100e+02 3.43443e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59883e+04 -2.43468e+03 -2.58833e+05 6.33529e+02 -1.44547e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56797e+04 -8.88669e+04 8.88014e+05 2.98030e+02 -5.50030e+01 Constr. rmsd 3.00772e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25608999 vol min/aver 0.331! load imb.: force 13.0% pme mesh/force 1.085 Step Time 25609000 51218.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47122e+03 2.43929e+04 1.80442e+04 2.04493e+02 3.43227e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59429e+04 -1.92137e+03 -2.58929e+05 6.29866e+02 -1.43732e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56015e+04 -8.81307e+04 8.88201e+05 2.97611e+02 -6.56105e+01 Constr. rmsd 3.04897e-06 DD step 25609999 vol min/aver 0.333 load imb.: force 13.0% pme mesh/force 1.083 Step Time 25610000 51220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67985e+03 2.39344e+04 1.79335e+04 2.23884e+02 3.43244e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61212e+04 -2.30408e+03 -2.59079e+05 6.34089e+02 -1.44424e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52376e+04 -8.91859e+04 8.88281e+05 2.95664e+02 5.37963e+01 Constr. rmsd 3.08234e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25610999 vol min/aver 0.314! load imb.: force 9.9% pme mesh/force 1.145 Step Time 25611000 51222.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48801e+03 2.42332e+04 1.77719e+04 2.00905e+02 3.33213e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59440e+04 -1.40666e+03 -2.59676e+05 6.48659e+02 -1.44463e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47222e+04 -8.97412e+04 8.88383e+05 2.92905e+02 -2.83499e+01 Constr. rmsd 3.05252e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25611999 vol min/aver 0.304! load imb.: force 12.3% pme mesh/force 1.061 Step Time 25612000 51224.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44712e+03 2.46186e+04 1.78533e+04 1.98750e+02 3.48715e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62251e+04 -2.46397e+03 -2.58931e+05 5.85280e+02 -1.43980e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59921e+04 -8.79875e+04 8.88500e+05 2.99702e+02 -6.21490e+01 Constr. rmsd 3.11149e-06 DD step 25612999 vol min/aver 0.316 load imb.: force 10.3% pme mesh/force 1.093 Step Time 25613000 51226.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69164e+03 2.44107e+04 1.79091e+04 1.72012e+02 3.39923e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62648e+04 -2.54948e+03 -2.58497e+05 6.61546e+02 -1.43538e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51788e+04 -8.83588e+04 8.88434e+05 2.95348e+02 -9.33770e+00 Constr. rmsd 3.04335e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25613999 vol min/aver 0.295! load imb.: force 11.2% pme mesh/force 1.068 Step Time 25614000 51228.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62748e+03 2.41359e+04 1.79565e+04 1.78227e+02 3.43430e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62052e+04 -2.01489e+03 -2.59306e+05 6.16439e+02 -1.44167e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57049e+04 -8.84623e+04 8.88524e+05 2.98165e+02 -1.58674e+02 Constr. rmsd 3.12629e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25614999 vol min/aver 0.327! load imb.: force 10.0% pme mesh/force 1.126 Step Time 25615000 51230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67945e+03 2.43526e+04 1.80877e+04 1.91436e+02 3.44404e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60851e+04 -1.83533e+03 -2.59042e+05 5.89819e+02 -1.43447e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52361e+04 -8.82107e+04 8.88722e+05 2.95655e+02 -2.20593e+01 Constr. rmsd 2.88174e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25615999 vol min/aver 0.308! load imb.: force 10.0% pme mesh/force 1.110 Step Time 25616000 51232.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35299e+03 2.39929e+04 1.78459e+04 2.07159e+02 3.47919e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61877e+04 -2.39620e+03 -2.58864e+05 6.24398e+02 -1.44571e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58157e+04 -8.87548e+04 8.88600e+05 2.98758e+02 5.14623e+02 Constr. rmsd 2.89763e-06 DD step 25616999 vol min/aver 0.301 load imb.: force 9.1% pme mesh/force 1.113 Step Time 25617000 51234.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48764e+03 2.45106e+04 1.77784e+04 1.80564e+02 3.40429e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60341e+04 -2.14669e+03 -2.59292e+05 5.95860e+02 -1.44447e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51362e+04 -8.93107e+04 8.88635e+05 2.95121e+02 4.67294e+02 Constr. rmsd 3.00130e-06 DD step 25617999 vol min/aver 0.303 load imb.: force 9.3% pme mesh/force 1.133 Step Time 25618000 51236.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47610e+03 2.43947e+04 1.78828e+04 1.85969e+02 3.46553e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61066e+04 -2.56117e+03 -2.59083e+05 6.01559e+02 -1.44531e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51179e+04 -8.94126e+04 8.88676e+05 2.95023e+02 -1.48824e+02 Constr. rmsd 2.98536e-06 DD step 25618999 vol min/aver 0.300 load imb.: force 12.8% pme mesh/force 1.086 Step Time 25619000 51238.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55025e+03 2.45303e+04 1.78108e+04 1.82314e+02 3.46973e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60656e+04 -2.37219e+03 -2.59222e+05 6.46257e+02 -1.44339e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47108e+04 -8.96281e+04 8.88571e+05 2.92844e+02 8.06114e+01 Constr. rmsd 3.07271e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25619999 vol min/aver 0.309! load imb.: force 11.1% pme mesh/force 1.110 Step Time 25620000 51240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44892e+03 2.43916e+04 1.76400e+04 2.16949e+02 3.47634e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62144e+04 -2.62146e+03 -2.58609e+05 6.55800e+02 -1.44187e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52187e+04 -8.89681e+04 8.88541e+05 2.95562e+02 -2.10300e+02 Constr. rmsd 3.03239e-06 DD step 25620999 vol min/aver 0.315 load imb.: force 9.5% pme mesh/force 1.108 Step Time 25621000 51242.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51464e+03 2.43957e+04 1.77202e+04 2.00077e+02 3.51680e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62310e+04 -1.88334e+03 -2.59800e+05 6.47477e+02 -1.44458e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52717e+04 -8.91860e+04 8.88769e+05 2.95846e+02 4.79462e+02 Constr. rmsd 3.04668e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25621999 vol min/aver 0.279! load imb.: force 11.8% pme mesh/force 1.110 Step Time 25622000 51244.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45970e+03 2.42414e+04 1.77363e+04 2.01097e+02 3.45014e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60610e+04 -1.41189e+03 -2.59996e+05 5.93803e+02 -1.44664e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50233e+04 -8.96407e+04 8.88816e+05 2.94516e+02 2.09359e+02 Constr. rmsd 2.85720e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25622999 vol min/aver 0.283! load imb.: force 9.6% pme mesh/force 1.099 Step Time 25623000 51246.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62227e+03 2.40288e+04 1.79265e+04 1.62904e+02 3.50139e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62831e+04 -1.32684e+03 -2.60812e+05 6.49140e+02 -1.44965e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50241e+04 -8.99408e+04 8.88772e+05 2.94521e+02 2.18302e+02 Constr. rmsd 2.94409e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25623999 vol min/aver 0.275! load imb.: force 10.3% pme mesh/force 1.099 Step Time 25624000 51248.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70175e+03 2.48726e+04 1.79804e+04 2.06417e+02 3.39244e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60782e+04 -2.45951e+03 -2.58692e+05 6.16687e+02 -1.43303e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53212e+04 -8.79820e+04 8.88844e+05 2.96111e+02 -1.21162e+02 Constr. rmsd 2.82340e-06 DD step 25624999 vol min/aver 0.307 load imb.: force 12.4% pme mesh/force 1.127 Step Time 25625000 51250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45363e+03 2.47640e+04 1.79951e+04 1.70538e+02 3.49771e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62791e+04 -2.59232e+03 -2.58137e+05 6.52706e+02 -1.42917e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55575e+04 -8.73591e+04 8.88915e+05 2.97376e+02 2.89859e+02 Constr. rmsd 2.98701e-06 DD step 25625999 vol min/aver 0.309 load imb.: force 13.0% pme mesh/force 1.141 Step Time 25626000 51252.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53309e+03 2.47486e+04 1.78384e+04 1.64875e+02 3.37078e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61427e+04 -2.14005e+03 -2.58883e+05 5.98465e+02 -1.43626e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55706e+04 -8.80553e+04 8.88812e+05 2.97446e+02 -2.32625e+02 Constr. rmsd 3.08402e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 25626999 vol min/aver 0.299! load imb.: force 9.7% pme mesh/force 1.098 Step Time 25627000 51254.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66915e+03 2.43733e+04 1.81276e+04 1.76085e+02 3.53540e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58030e+04 -1.64794e+03 -2.59100e+05 6.34376e+02 -1.43429e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53336e+04 -8.80954e+04 8.88987e+05 2.96177e+02 6.26250e+02 Constr. rmsd 3.01170e-06 DD step 25627999 vol min/aver 0.277 load imb.: force 10.3% pme mesh/force 1.129 Step Time 25628000 51256.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51514e+03 2.43912e+04 1.80453e+04 1.94507e+02 3.32343e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57901e+04 -2.12558e+03 -2.59480e+05 6.55512e+02 -1.44691e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50621e+04 -8.96287e+04 8.88998e+05 2.94724e+02 -9.54093e+01 Constr. rmsd 3.01614e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25628999 vol min/aver 0.297! load imb.: force 10.1% pme mesh/force 1.131 Step Time 25629000 51258.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58765e+03 2.38922e+04 1.78499e+04 1.72088e+02 3.56768e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59577e+04 -2.67923e+03 -2.58167e+05 6.25495e+02 -1.44194e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56822e+04 -8.85118e+04 8.88933e+05 2.98043e+02 -5.01900e+01 Constr. rmsd 3.02488e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25629999 vol min/aver 0.275! load imb.: force 15.9% pme mesh/force 1.072 Step Time 25630000 51260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48723e+03 2.42609e+04 1.78933e+04 1.95797e+02 3.48916e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60698e+04 -2.29673e+03 -2.58799e+05 6.31993e+02 -1.44067e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49900e+04 -8.90770e+04 8.89098e+05 2.94338e+02 2.83058e+02 Constr. rmsd 2.99250e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25630999 vol min/aver 0.277! load imb.: force 11.0% pme mesh/force 1.126 Step Time 25631000 51262.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55316e+03 2.45631e+04 1.78873e+04 1.91702e+02 3.44558e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59896e+04 -1.85024e+03 -2.59358e+05 6.02732e+02 -1.43975e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55330e+04 -8.84420e+04 8.89175e+05 2.97244e+02 2.98749e+02 Constr. rmsd 2.99974e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25631999 vol min/aver 0.289! load imb.: force 13.3% pme mesh/force 1.085 Step Time 25632000 51264.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57498e+03 2.47040e+04 1.80294e+04 1.94802e+02 3.54162e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60189e+04 -1.88976e+03 -2.59429e+05 6.43076e+02 -1.43612e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57132e+04 -8.78990e+04 8.89201e+05 2.98209e+02 4.82775e+02 Constr. rmsd 2.93351e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25632999 vol min/aver 0.277! load imb.: force 10.6% pme mesh/force 1.093 Step Time 25633000 51266.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.77190e+03 2.37990e+04 1.79873e+04 1.71894e+02 3.42328e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61092e+04 -2.36457e+03 -2.59273e+05 6.11561e+02 -1.44764e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51971e+04 -8.95669e+04 8.89213e+05 2.95447e+02 -3.35431e+02 Constr. rmsd 3.01534e-06 DD step 25633999 vol min/aver 0.282 load imb.: force 9.4% pme mesh/force 1.089 Step Time 25634000 51268.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35583e+03 2.47619e+04 1.79981e+04 1.63292e+02 3.34020e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60334e+04 -2.28542e+03 -2.59340e+05 6.34928e+02 -1.44337e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56980e+04 -8.86393e+04 8.89380e+05 2.98128e+02 4.00178e+02 Constr. rmsd 2.93092e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25634999 vol min/aver 0.273! load imb.: force 10.8% pme mesh/force 1.092 Step Time 25635000 51270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50317e+03 2.43989e+04 1.80719e+04 1.60775e+02 3.39109e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59187e+04 -1.91418e+03 -2.59190e+05 6.13418e+02 -1.44047e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55970e+04 -8.84498e+04 8.89255e+05 2.97587e+02 1.84644e+02 Constr. rmsd 3.05122e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25635999 vol min/aver 0.258! load imb.: force 10.8% pme mesh/force 1.124 Step Time 25636000 51272.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50113e+03 2.41922e+04 1.80173e+04 1.80103e+02 3.45383e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58379e+04 -2.60933e+03 -2.58410e+05 6.12012e+02 -1.44225e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55066e+04 -8.87181e+04 8.89240e+05 2.97103e+02 1.95050e+02 Constr. rmsd 3.13307e-06 DD step 25636999 vol min/aver 0.260 load imb.: force 8.9% pme mesh/force 1.078 Step Time 25637000 51274.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51824e+03 2.46896e+04 1.80485e+04 1.71866e+02 3.48085e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58676e+04 -1.65962e+03 -2.58723e+05 6.53257e+02 -1.42953e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51478e+04 -8.78053e+04 8.89361e+05 2.95183e+02 4.06134e+02 Constr. rmsd 2.98658e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25637999 vol min/aver 0.272! load imb.: force 9.7% pme mesh/force 1.106 Step Time 25638000 51276.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41982e+03 2.46212e+04 1.78673e+04 1.75281e+02 3.36658e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59361e+04 -1.97284e+03 -2.58675e+05 5.94674e+02 -1.43667e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60081e+04 -8.76591e+04 8.89331e+05 2.99787e+02 2.70725e+02 Constr. rmsd 3.05354e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25638999 vol min/aver 0.274! load imb.: force 9.4% pme mesh/force 1.107 Step Time 25639000 51278.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33309e+03 2.44653e+04 1.78862e+04 1.45397e+02 3.43019e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59790e+04 -1.85040e+03 -2.58848e+05 6.08214e+02 -1.43851e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48288e+04 -8.90224e+04 8.89285e+05 2.93475e+02 1.82640e+02 Constr. rmsd 3.15172e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 25639999 vol min/aver 0.283! load imb.: force 10.3% pme mesh/force 1.107 Step Time 25640000 51280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34157e+03 2.43233e+04 1.79942e+04 1.67016e+02 3.47673e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57010e+04 -2.22729e+03 -2.58723e+05 6.88835e+02 -1.44257e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53323e+04 -8.89250e+04 8.89268e+05 2.96170e+02 6.96604e+00 Constr. rmsd 3.17356e-06 DD step 25640999 vol min/aver 0.296 load imb.: force 10.3% pme mesh/force 1.100 Step Time 25641000 51282.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46569e+03 2.40211e+04 1.79844e+04 2.09879e+02 3.48930e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61313e+04 -1.75214e+03 -2.60137e+05 6.21689e+02 -1.44966e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53286e+04 -8.96370e+04 8.89291e+05 2.96150e+02 1.36842e+02 Constr. rmsd 2.88245e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25641999 vol min/aver 0.314! load imb.: force 9.6% pme mesh/force 1.123 Step Time 25642000 51284.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40422e+03 2.40343e+04 1.78980e+04 2.18968e+02 3.52218e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60524e+04 -1.41815e+03 -2.59969e+05 6.41090e+02 -1.44615e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48219e+04 -8.97935e+04 8.89421e+05 2.93438e+02 3.25930e+02 Constr. rmsd 2.93691e-06 DD step 25642999 vol min/aver 0.338 load imb.: force 7.5% pme mesh/force 1.117 Step Time 25643000 51286.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46928e+03 2.43151e+04 1.80792e+04 1.77618e+02 3.42190e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60898e+04 -2.78632e+03 -2.58276e+05 6.54701e+02 -1.43855e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47859e+04 -8.90690e+04 8.89324e+05 2.93245e+02 -4.59788e+02 Constr. rmsd 3.15234e-06 DD step 25643999 vol min/aver 0.332 load imb.: force 11.0% pme mesh/force 1.048 Step Time 25644000 51288.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49451e+03 2.43961e+04 1.79940e+04 1.89814e+02 3.38502e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60665e+04 -1.83435e+03 -2.59135e+05 5.95500e+02 -1.43848e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49529e+04 -8.88949e+04 8.89680e+05 2.94140e+02 1.68497e+02 Constr. rmsd 2.97533e-06 DD step 25644999 vol min/aver 0.320 load imb.: force 8.4% pme mesh/force 1.079 Step Time 25645000 51290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28015e+03 2.42978e+04 1.77831e+04 1.97528e+02 3.36346e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59064e+04 -2.33224e+03 -2.58976e+05 6.24007e+02 -1.44856e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56623e+04 -8.91935e+04 8.89559e+05 2.97937e+02 -2.98893e+02 Constr. rmsd 2.99833e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25645999 vol min/aver 0.317! load imb.: force 13.1% pme mesh/force 1.070 Step Time 25646000 51292.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39240e+03 2.46987e+04 1.79662e+04 1.62442e+02 3.37783e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56852e+04 -2.32412e+03 -2.58284e+05 6.32198e+02 -1.43693e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53876e+04 -8.83055e+04 8.89382e+05 2.96466e+02 -7.51844e+01 Constr. rmsd 3.09872e-06 DD step 25646999 vol min/aver 0.329 load imb.: force 7.8% pme mesh/force 1.172 Step Time 25647000 51294.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40892e+03 2.43482e+04 1.79169e+04 1.60447e+02 3.43148e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57372e+04 -1.49111e+03 -2.59269e+05 6.58737e+02 -1.44098e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53996e+04 -8.86988e+04 8.89546e+05 2.96530e+02 1.58900e+02 Constr. rmsd 2.95248e-06 DD step 25647999 vol min/aver 0.313 load imb.: force 12.1% pme mesh/force 1.102 Step Time 25648000 51296.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45886e+03 2.44188e+04 1.79407e+04 1.87145e+02 3.38358e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60159e+04 -2.13732e+03 -2.58489e+05 6.35616e+02 -1.43586e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55298e+04 -8.80557e+04 8.89606e+05 2.97228e+02 -2.04169e+02 Constr. rmsd 2.90260e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25648999 vol min/aver 0.326! load imb.: force 11.5% pme mesh/force 1.156 Step Time 25649000 51298.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34763e+03 2.43216e+04 1.78072e+04 1.86926e+02 3.30882e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59401e+04 -2.28558e+03 -2.58662e+05 5.98992e+02 -1.44437e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48061e+04 -8.96306e+04 8.89487e+05 2.93354e+02 -4.34104e+02 Constr. rmsd 2.99316e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25649999 vol min/aver 0.311! load imb.: force 12.0% pme mesh/force 1.105 Step Time 25650000 51300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47983e+03 2.42160e+04 1.80069e+04 1.78261e+02 3.49018e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60829e+04 -2.81372e+03 -2.57711e+05 6.45142e+02 -1.43426e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52958e+04 -8.81302e+04 8.89432e+05 2.95975e+02 -4.37312e+02 Constr. rmsd 3.14870e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25650999 vol min/aver 0.317! load imb.: force 10.1% pme mesh/force 1.101 Step Time 25651000 51302.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.76345e+03 2.38706e+04 1.78895e+04 2.28978e+02 3.45593e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60069e+04 -2.50310e+03 -2.57669e+05 6.13360e+02 -1.43343e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49506e+04 -8.83925e+04 8.89630e+05 2.94127e+02 -3.97517e+02 Constr. rmsd 2.88826e-06 DD step 25651999 vol min/aver 0.304 load imb.: force 16.7% pme mesh/force 1.084 Step Time 25652000 51304.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37510e+03 2.42440e+04 1.78027e+04 1.90089e+02 3.52554e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61529e+04 -1.78919e+03 -2.59669e+05 6.38697e+02 -1.44529e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52600e+04 -8.92692e+04 8.89774e+05 2.95783e+02 9.94293e+01 Constr. rmsd 2.94927e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25652999 vol min/aver 0.310! load imb.: force 13.0% pme mesh/force 1.116 Step Time 25653000 51306.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56973e+03 2.43534e+04 1.78129e+04 1.58761e+02 3.41084e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59735e+04 -3.08056e+03 -2.58087e+05 6.26410e+02 -1.44262e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42298e+04 -9.00325e+04 8.89890e+05 2.90269e+02 -4.03368e+02 Constr. rmsd 2.90085e-06 DD step 25653999 vol min/aver 0.300 load imb.: force 12.9% pme mesh/force 1.095 Step Time 25654000 51308.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31115e+03 2.40381e+04 1.79219e+04 1.94525e+02 3.44468e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60001e+04 -2.30296e+03 -2.59523e+05 6.38540e+02 -1.45277e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49705e+04 -9.03063e+04 8.89954e+05 2.94234e+02 2.26177e+02 Constr. rmsd 3.05796e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25654999 vol min/aver 0.307! load imb.: force 11.2% pme mesh/force 1.076 Step Time 25655000 51310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66590e+03 2.41720e+04 1.78265e+04 2.12294e+02 3.52074e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59314e+04 -1.89756e+03 -2.59779e+05 6.47029e+02 -1.44701e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53113e+04 -8.93895e+04 8.89930e+05 2.96058e+02 -4.02603e+01 Constr. rmsd 3.02649e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25655999 vol min/aver 0.303! load imb.: force 10.4% pme mesh/force 1.069 Step Time 25656000 51312.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41241e+03 2.36984e+04 1.79240e+04 1.86031e+02 3.48365e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57915e+04 -2.18484e+03 -2.59416e+05 6.12606e+02 -1.45492e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43877e+04 -9.11045e+04 8.90063e+05 2.91114e+02 2.80302e+02 Constr. rmsd 2.80242e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25656999 vol min/aver 0.318! load imb.: force 10.7% pme mesh/force 1.108 Step Time 25657000 51314.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48251e+03 2.44061e+04 1.77857e+04 1.98316e+02 3.34907e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58430e+04 -2.64610e+03 -2.59099e+05 6.32465e+02 -1.45048e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52646e+04 -8.97834e+04 8.90128e+05 2.95808e+02 -3.41480e+02 Constr. rmsd 3.04960e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25657999 vol min/aver 0.331! load imb.: force 10.3% pme mesh/force 1.113 Step Time 25658000 51316.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44737e+03 2.43389e+04 1.77436e+04 1.92930e+02 3.46196e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59607e+04 -1.83049e+03 -2.59654e+05 6.12656e+02 -1.44726e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49321e+04 -8.97938e+04 8.90098e+05 2.94028e+02 5.07223e+02 Constr. rmsd 2.99131e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25658999 vol min/aver 0.315! load imb.: force 10.1% pme mesh/force 1.080 Step Time 25659000 51318.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53029e+03 2.41815e+04 1.79462e+04 1.76225e+02 3.56933e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59783e+04 -2.29467e+03 -2.58943e+05 6.22287e+02 -1.44233e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54795e+04 -8.87536e+04 8.90199e+05 2.96958e+02 2.85333e+01 Constr. rmsd 2.99979e-06 DD step 25659999 vol min/aver 0.312 load imb.: force 7.5% pme mesh/force 1.085 Step Time 25660000 51320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33384e+03 2.40932e+04 1.79389e+04 1.84342e+02 3.47593e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59232e+04 -1.49844e+03 -2.60114e+05 6.23519e+02 -1.45040e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51289e+04 -8.99109e+04 8.90298e+05 2.95082e+02 2.92260e+02 Constr. rmsd 3.07233e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25660999 vol min/aver 0.328! load imb.: force 11.3% pme mesh/force 1.088 Step Time 25661000 51322.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45897e+03 2.39557e+04 1.80013e+04 1.85074e+02 3.45446e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60219e+04 -2.35656e+03 -2.58925e+05 6.17117e+02 -1.44587e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53808e+04 -8.92066e+04 8.90431e+05 2.96430e+02 -1.75703e+02 Constr. rmsd 2.95233e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25661999 vol min/aver 0.325! load imb.: force 7.7% pme mesh/force 1.086 Step Time 25662000 51324.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40983e+03 2.41979e+04 1.80718e+04 2.24163e+02 3.48788e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58300e+04 -2.23246e+03 -2.59041e+05 6.36462e+02 -1.44415e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52657e+04 -8.91497e+04 8.90501e+05 2.95814e+02 2.16638e+01 Constr. rmsd 2.94722e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25662999 vol min/aver 0.313! load imb.: force 9.0% pme mesh/force 1.073 Step Time 25663000 51326.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26433e+03 2.44144e+04 1.78321e+04 1.55190e+02 3.52633e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58516e+04 -3.08555e+03 -2.57636e+05 6.39543e+02 -1.44038e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50342e+04 -8.90035e+04 8.90509e+05 2.94575e+02 3.96164e+02 Constr. rmsd 3.09547e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25663999 vol min/aver 0.317! load imb.: force 12.0% pme mesh/force 1.037 Step Time 25664000 51328.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55373e+03 2.41569e+04 1.78678e+04 2.13672e+02 3.41465e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58376e+04 -1.95746e+03 -2.59756e+05 6.54051e+02 -1.45015e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52483e+04 -8.97672e+04 8.90506e+05 2.95721e+02 7.46928e+01 Constr. rmsd 2.96668e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 25664999 vol min/aver 0.321! load imb.: force 10.3% pme mesh/force 1.082 Step Time 25665000 51330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36925e+03 2.41126e+04 1.79716e+04 2.07076e+02 3.37769e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57929e+04 -2.42249e+03 -2.58510e+05 6.26575e+02 -1.44475e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49843e+04 -8.94908e+04 8.90415e+05 2.94308e+02 1.80774e+02 Constr. rmsd 2.89707e-06 DD step 25665999 vol min/aver 0.337 load imb.: force 8.3% pme mesh/force 1.173 Step Time 25666000 51332.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39330e+03 2.44094e+04 1.79584e+04 2.13262e+02 3.45227e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58884e+04 -2.23076e+03 -2.58708e+05 6.19955e+02 -1.44003e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54307e+04 -8.85726e+04 8.90399e+05 2.96697e+02 6.85367e+01 Constr. rmsd 3.11871e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 25666999 vol min/aver 0.334! load imb.: force 10.6% pme mesh/force 1.076 Step Time 25667000 51334.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42995e+03 2.42561e+04 1.78512e+04 2.22258e+02 3.35644e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58174e+04 -2.23032e+03 -2.58834e+05 6.43973e+02 -1.44488e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52308e+04 -8.92568e+04 8.90486e+05 2.95627e+02 5.50359e+02 Constr. rmsd 3.03763e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25667999 vol min/aver 0.346! load imb.: force 11.0% pme mesh/force 1.048 Step Time 25668000 51336.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47787e+03 2.41396e+04 1.80057e+04 1.87634e+02 3.41005e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60198e+04 -1.97874e+03 -2.59703e+05 6.18775e+02 -1.44823e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43481e+04 -9.04746e+04 8.90541e+05 2.90902e+02 -9.81933e+01 Constr. rmsd 3.02768e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25668999 vol min/aver 0.347! load imb.: force 11.1% pme mesh/force 1.062 Step Time 25669000 51338.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40308e+03 2.40763e+04 1.78822e+04 2.03983e+02 3.43077e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62494e+04 -2.44891e+03 -2.59072e+05 6.28275e+02 -1.44647e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53069e+04 -8.93400e+04 8.90588e+05 2.96034e+02 -1.04109e+02 Constr. rmsd 2.99410e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25669999 vol min/aver 0.333! load imb.: force 13.4% pme mesh/force 1.039 Step Time 25670000 51340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55159e+03 2.42303e+04 1.77625e+04 1.70700e+02 3.46227e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61319e+04 -2.45737e+03 -2.59198e+05 6.47708e+02 -1.44699e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57950e+04 -8.89036e+04 8.90516e+05 2.98647e+02 -2.08769e+02 Constr. rmsd 3.03795e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25670999 vol min/aver 0.342! load imb.: force 9.2% pme mesh/force 1.084 Step Time 25671000 51342.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21352e+03 2.44343e+04 1.78681e+04 1.86372e+02 3.46002e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59912e+04 -2.44294e+03 -2.59030e+05 6.36013e+02 -1.44683e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54339e+04 -8.92491e+04 8.90682e+05 2.96714e+02 4.65314e+02 Constr. rmsd 3.11363e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25671999 vol min/aver 0.339! load imb.: force 10.6% pme mesh/force 1.116 Step Time 25672000 51344.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51155e+03 2.43967e+04 1.78120e+04 2.00859e+02 3.41596e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60163e+04 -3.22315e+03 -2.58149e+05 6.37890e+02 -1.44381e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49951e+04 -8.93857e+04 8.90854e+05 2.94365e+02 -2.32302e+02 Constr. rmsd 3.20871e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25672999 vol min/aver 0.342! load imb.: force 10.9% pme mesh/force 1.071 Step Time 25673000 51346.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56951e+03 2.43070e+04 1.79171e+04 1.71190e+02 3.36426e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59959e+04 -2.23644e+03 -2.59105e+05 5.87688e+02 -1.44429e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51900e+04 -8.92388e+04 8.90797e+05 2.95409e+02 4.27456e+02 Constr. rmsd 2.87037e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25673999 vol min/aver 0.331! load imb.: force 9.4% pme mesh/force 1.058 Step Time 25674000 51348.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40046e+03 2.45842e+04 1.78196e+04 1.75927e+02 3.32056e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61247e+04 -3.03407e+03 -2.58645e+05 6.07561e+02 -1.44646e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47697e+04 -8.98760e+04 8.90869e+05 2.93159e+02 -2.25143e+02 Constr. rmsd 3.02765e-06 DD step 25674999 vol min/aver 0.335 load imb.: force 10.8% pme mesh/force 1.068 Step Time 25675000 51350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70500e+03 2.41507e+04 1.78399e+04 1.67016e+02 3.30758e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60012e+04 -2.52147e+03 -2.58818e+05 6.03501e+02 -1.44565e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50530e+04 -8.95115e+04 8.90806e+05 2.94675e+02 -3.62789e+02 Constr. rmsd 2.93452e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25675999 vol min/aver 0.319! load imb.: force 13.8% pme mesh/force 1.073 Step Time 25676000 51352.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51703e+03 2.42302e+04 1.77071e+04 1.99594e+02 3.38695e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59835e+04 -2.31020e+03 -2.59369e+05 6.46989e+02 -1.45008e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45914e+04 -9.04163e+04 8.90819e+05 2.92204e+02 -2.76771e+02 Constr. rmsd 2.97005e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25676999 vol min/aver 0.311! load imb.: force 11.0% pme mesh/force 1.054 Step Time 25677000 51354.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66007e+03 2.43226e+04 1.77250e+04 1.70147e+02 3.44247e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61704e+04 -3.07723e+03 -2.58069e+05 6.52193e+02 -1.44003e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52787e+04 -8.87245e+04 8.90803e+05 2.95883e+02 2.45588e+02 Constr. rmsd 3.16509e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25677999 vol min/aver 0.318! load imb.: force 10.4% pme mesh/force 1.065 Step Time 25678000 51356.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61501e+03 2.46075e+04 1.79819e+04 1.78772e+02 3.45677e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59373e+04 -2.64558e+03 -2.59353e+05 6.33819e+02 -1.44587e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48618e+04 -8.97253e+04 8.90969e+05 2.93652e+02 1.19760e+02 Constr. rmsd 2.88820e-06 DD step 25678999 vol min/aver 0.312 load imb.: force 9.3% pme mesh/force 1.076 Step Time 25679000 51358.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31787e+03 2.44318e+04 1.79015e+04 1.53317e+02 3.49385e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62356e+04 -2.73397e+03 -2.58167e+05 6.13926e+02 -1.43753e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52589e+04 -8.84946e+04 8.90967e+05 2.95777e+02 1.10947e+02 Constr. rmsd 3.05408e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25679999 vol min/aver 0.330! load imb.: force 15.8% pme mesh/force 1.063 Step Time 25680000 51360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47213e+03 2.40453e+04 1.79145e+04 1.53643e+02 3.56577e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64219e+04 -2.64488e+03 -2.58636e+05 6.49634e+02 -1.44058e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52766e+04 -8.87815e+04 8.90915e+05 2.95872e+02 2.36921e+02 Constr. rmsd 3.01463e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25680999 vol min/aver 0.327! load imb.: force 12.9% pme mesh/force 1.049 Step Time 25681000 51362.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42946e+03 2.45122e+04 1.79266e+04 2.15952e+02 3.39822e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61210e+04 -2.49495e+03 -2.58809e+05 6.11950e+02 -1.44088e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52411e+04 -8.88471e+04 8.91029e+05 2.95682e+02 -2.41151e+02 Constr. rmsd 2.97669e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25681999 vol min/aver 0.312! load imb.: force 9.2% pme mesh/force 1.073 Step Time 25682000 51364.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35174e+03 2.46097e+04 1.79758e+04 2.03010e+02 3.39684e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59966e+04 -2.64198e+03 -2.58456e+05 6.25385e+02 -1.43939e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57213e+04 -8.82172e+04 8.90931e+05 2.98252e+02 3.16675e+01 Constr. rmsd 2.95530e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25682999 vol min/aver 0.343! load imb.: force 11.1% pme mesh/force 1.085 Step Time 25683000 51366.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47139e+03 2.40312e+04 1.80218e+04 2.16011e+02 3.63863e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61076e+04 -1.85681e+03 -2.58773e+05 6.22049e+02 -1.43521e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54677e+04 -8.80531e+04 8.90937e+05 2.96895e+02 7.72031e+02 Constr. rmsd 2.91553e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25683999 vol min/aver 0.334! load imb.: force 11.2% pme mesh/force 1.063 Step Time 25684000 51368.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33361e+03 2.47185e+04 1.79027e+04 1.69951e+02 3.41935e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60640e+04 -2.48608e+03 -2.58353e+05 6.31472e+02 -1.43599e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.65164e+04 -8.70830e+04 8.90973e+05 3.02508e+02 -2.21714e+02 Constr. rmsd 2.86365e-06 DD step 25684999 vol min/aver 0.315 load imb.: force 12.7% pme mesh/force 1.031 Step Time 25685000 51370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38206e+03 2.44560e+04 1.76885e+04 1.86551e+02 3.42694e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61494e+04 -2.13822e+03 -2.58986e+05 6.41924e+02 -1.44193e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50649e+04 -8.91279e+04 8.91024e+05 2.94739e+02 -2.78955e+02 Constr. rmsd 3.00171e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25685999 vol min/aver 0.330! load imb.: force 12.9% pme mesh/force 1.076 Step Time 25686000 51372.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49050e+03 2.42490e+04 1.78070e+04 1.73915e+02 3.46154e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61098e+04 -2.21666e+03 -2.58681e+05 6.94100e+02 -1.43912e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51842e+04 -8.87280e+04 8.91093e+05 2.95377e+02 9.18226e+01 Constr. rmsd 2.94273e-06 DD step 25686999 vol min/aver 0.319 load imb.: force 11.5% pme mesh/force 1.063 Step Time 25687000 51374.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54398e+03 2.43745e+04 1.79443e+04 1.90839e+02 3.35360e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65221e+04 -2.33493e+03 -2.59045e+05 6.28864e+02 -1.43821e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53990e+04 -8.84222e+04 8.91230e+05 2.96527e+02 -3.54962e+02 Constr. rmsd 2.88512e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25687999 vol min/aver 0.344! load imb.: force 12.1% pme mesh/force 1.106 Step Time 25688000 51376.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51408e+03 2.40680e+04 1.78835e+04 1.42981e+02 3.44996e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61694e+04 -2.24005e+03 -2.58728e+05 6.07583e+02 -1.44132e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52772e+04 -8.88550e+04 8.91257e+05 2.95875e+02 1.00519e+02 Constr. rmsd 2.99877e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25688999 vol min/aver 0.344! load imb.: force 7.9% pme mesh/force 1.081 Step Time 25689000 51378.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42792e+03 2.42218e+04 1.80615e+04 2.00061e+02 3.38702e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62212e+04 -2.83031e+03 -2.58882e+05 6.25461e+02 -1.44567e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58025e+04 -8.87646e+04 8.91218e+05 2.98687e+02 -1.98865e+02 Constr. rmsd 3.00931e-06 DD step 25689999 vol min/aver 0.332 load imb.: force 7.4% pme mesh/force 1.094 Step Time 25690000 51380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59424e+03 2.43853e+04 1.79607e+04 1.87305e+02 3.45819e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62847e+04 -2.31017e+03 -2.59187e+05 6.05594e+02 -1.44021e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52136e+04 -8.88078e+04 8.91453e+05 2.95535e+02 -5.91313e+02 Constr. rmsd 2.96051e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25690999 vol min/aver 0.337! load imb.: force 13.9% pme mesh/force 1.103 Step Time 25691000 51382.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65901e+03 2.43446e+04 1.78945e+04 1.93668e+02 3.45565e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64474e+04 -1.54797e+03 -2.60245e+05 6.24428e+02 -1.44174e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51600e+04 -8.90138e+04 8.91450e+05 2.95248e+02 1.01439e+01 Constr. rmsd 3.04213e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25691999 vol min/aver 0.320! load imb.: force 11.8% pme mesh/force 1.063 Step Time 25692000 51384.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37940e+03 2.39202e+04 1.78844e+04 1.73942e+02 3.55931e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63318e+04 -2.66720e+03 -2.58756e+05 6.15347e+02 -1.44559e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48972e+04 -8.96617e+04 8.91348e+05 2.93841e+02 9.51125e+01 Constr. rmsd 2.92260e-06 DD step 25692999 vol min/aver 0.329 load imb.: force 11.8% pme mesh/force 1.048 Step Time 25693000 51386.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35335e+03 2.43806e+04 1.81164e+04 1.80506e+02 3.51880e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60137e+04 -2.90114e+03 -2.58295e+05 6.25840e+02 -1.44007e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54132e+04 -8.85940e+04 8.91444e+05 2.96603e+02 6.32828e+01 Constr. rmsd 2.98814e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25693999 vol min/aver 0.322! load imb.: force 10.9% pme mesh/force 1.073 Step Time 25694000 51388.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61106e+03 2.42160e+04 1.80137e+04 2.21561e+02 3.48758e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62108e+04 -1.63749e+03 -2.60067e+05 6.39965e+02 -1.44303e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44896e+04 -8.98138e+04 8.91495e+05 2.91660e+02 4.05498e+02 Constr. rmsd 2.89421e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25694999 vol min/aver 0.333! load imb.: force 11.4% pme mesh/force 1.086 Step Time 25695000 51390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32592e+03 2.40196e+04 1.79493e+04 1.90519e+02 3.42055e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59498e+04 -1.64660e+03 -2.59684e+05 6.37444e+02 -1.44838e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46495e+04 -9.01885e+04 8.91646e+05 2.92516e+02 3.66922e+02 Constr. rmsd 2.95062e-06 DD step 25695999 vol min/aver 0.342 load imb.: force 11.0% pme mesh/force 1.129 Step Time 25696000 51392.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51672e+03 2.42391e+04 1.79945e+04 2.18452e+02 3.36536e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59688e+04 -1.85753e+03 -2.59614e+05 6.03966e+02 -1.44565e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52681e+04 -8.92964e+04 8.91748e+05 2.95827e+02 2.75805e+02 Constr. rmsd 2.93325e-06 DD step 25696999 vol min/aver 0.327 load imb.: force 10.9% pme mesh/force 1.093 Step Time 25697000 51394.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48562e+03 2.43602e+04 1.80078e+04 1.81191e+02 3.32372e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60053e+04 -2.85688e+03 -2.58345e+05 6.70496e+02 -1.44167e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59300e+04 -8.82372e+04 8.91694e+05 2.99369e+02 -2.26032e+02 Constr. rmsd 2.99904e-06 DD step 25697999 vol min/aver 0.353 load imb.: force 9.9% pme mesh/force 1.050 Step Time 25698000 51396.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37926e+03 2.43175e+04 1.78997e+04 1.90080e+02 3.30900e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60341e+04 -2.47035e+03 -2.59118e+05 6.05714e+02 -1.44853e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51723e+04 -8.96809e+04 8.91653e+05 2.95314e+02 -1.20279e+02 Constr. rmsd 2.97354e-06 DD step 25698999 vol min/aver 0.347 load imb.: force 8.5% pme mesh/force 1.113 Step Time 25699000 51398.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65665e+03 2.44233e+04 1.79780e+04 2.10365e+02 3.49037e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63145e+04 -2.40030e+03 -2.60111e+05 6.15454e+02 -1.44822e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45839e+04 -9.02383e+04 8.91759e+05 2.92165e+02 3.45817e+02 Constr. rmsd 2.84647e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25699999 vol min/aver 0.373! load imb.: force 10.2% pme mesh/force 1.104 Step Time 25700000 51400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46900e+03 2.39705e+04 1.79526e+04 1.93492e+02 3.47468e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60282e+04 -2.36643e+03 -2.59755e+05 6.21642e+02 -1.45412e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49431e+04 -9.04687e+04 8.91797e+05 2.94087e+02 -7.55617e+01 Constr. rmsd 3.01492e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25700999 vol min/aver 0.370! load imb.: force 10.3% pme mesh/force 1.119 Step Time 25701000 51402.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44548e+03 2.42628e+04 1.80508e+04 1.45608e+02 3.47102e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60525e+04 -2.17283e+03 -2.59301e+05 6.14403e+02 -1.44431e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45916e+04 -8.98395e+04 8.91820e+05 2.92206e+02 9.83287e+01 Constr. rmsd 2.95896e-06 DD step 25701999 vol min/aver 0.342 load imb.: force 8.1% pme mesh/force 1.057 Step Time 25702000 51404.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44318e+03 2.41342e+04 1.79369e+04 1.99894e+02 3.46157e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59355e+04 -2.47779e+03 -2.58691e+05 5.97272e+02 -1.44460e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51912e+04 -8.92686e+04 8.91942e+05 2.95415e+02 -1.81194e+01 Constr. rmsd 3.11798e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25702999 vol min/aver 0.338! load imb.: force 9.3% pme mesh/force 1.092 Step Time 25703000 51406.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44502e+03 2.49276e+04 1.78599e+04 1.88936e+02 3.44114e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60892e+04 -2.87077e+03 -2.58501e+05 5.95007e+02 -1.43825e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42084e+04 -8.96164e+04 8.92167e+05 2.90155e+02 1.08961e+02 Constr. rmsd 2.94110e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25703999 vol min/aver 0.361! load imb.: force 12.9% pme mesh/force 1.059 Step Time 25704000 51408.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35983e+03 2.48115e+04 1.79522e+04 1.62893e+02 3.43435e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60001e+04 -2.62928e+03 -2.58990e+05 6.30718e+02 -1.44268e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53025e+04 -8.89658e+04 8.92069e+05 2.96011e+02 -2.35507e+01 Constr. rmsd 3.13041e-06 DD step 25704999 vol min/aver 0.360 load imb.: force 12.7% pme mesh/force 1.084 Step Time 25705000 51410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56123e+03 2.44827e+04 1.77145e+04 1.64068e+02 3.36971e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60158e+04 -2.34653e+03 -2.59308e+05 5.97995e+02 -1.44748e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55493e+04 -8.91989e+04 8.92104e+05 2.97332e+02 -2.57096e+02 Constr. rmsd 3.04782e-06 DD step 25705999 vol min/aver 0.352 load imb.: force 23.6% pme mesh/force 1.035 Step Time 25706000 51412.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46169e+03 2.42302e+04 1.81042e+04 2.04044e+02 3.31315e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58406e+04 -2.72213e+03 -2.58371e+05 6.23088e+02 -1.44317e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50776e+04 -8.92390e+04 8.91961e+05 2.94807e+02 -1.96470e+02 Constr. rmsd 2.96059e-06 DD step 25706999 vol min/aver 0.371 load imb.: force 8.0% pme mesh/force 1.127 Step Time 25707000 51414.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51876e+03 2.44660e+04 1.79100e+04 1.66671e+02 3.44213e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60713e+04 -2.70654e+03 -2.57954e+05 6.70027e+02 -1.43416e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54440e+04 -8.79719e+04 8.92044e+05 2.96768e+02 1.93799e+02 Constr. rmsd 3.03310e-06 DD step 25707999 vol min/aver 0.366 load imb.: force 10.9% pme mesh/force 1.055 Step Time 25708000 51416.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54128e+03 2.44738e+04 1.77885e+04 1.68414e+02 3.45249e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60644e+04 -2.26762e+03 -2.59109e+05 5.86808e+02 -1.44301e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55059e+04 -8.87950e+04 8.91984e+05 2.97099e+02 -1.25518e+02 Constr. rmsd 2.94807e-06 DD step 25708999 vol min/aver 0.358 load imb.: force 11.1% pme mesh/force 1.047 Step Time 25709000 51418.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46991e+03 2.43619e+04 1.79484e+04 2.03464e+02 3.41851e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58195e+04 -2.08508e+03 -2.59071e+05 6.02179e+02 -1.44332e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56324e+04 -8.86997e+04 8.92019e+05 2.97777e+02 2.66774e+01 Constr. rmsd 3.12326e-06 DD step 25709999 vol min/aver 0.346 load imb.: force 10.9% pme mesh/force 1.079 Step Time 25710000 51420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53086e+03 2.43584e+04 1.77460e+04 2.07610e+02 3.44722e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61740e+04 -2.43147e+03 -2.58783e+05 5.88907e+02 -1.44162e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55218e+04 -8.86399e+04 8.92037e+05 2.97185e+02 -2.81810e+02 Constr. rmsd 3.02722e-06 DD step 25710999 vol min/aver 0.359 load imb.: force 8.5% pme mesh/force 1.088 Step Time 25711000 51422.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62571e+03 2.43665e+04 1.77376e+04 1.64527e+02 3.36057e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61721e+04 -1.81791e+03 -2.59832e+05 6.20743e+02 -1.44602e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54991e+04 -8.91030e+04 8.92007e+05 2.97063e+02 -8.69785e+01 Constr. rmsd 2.98023e-06 DD step 25711999 vol min/aver 0.353 load imb.: force 10.3% pme mesh/force 1.059 Step Time 25712000 51424.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53339e+03 2.40737e+04 1.79239e+04 1.88925e+02 3.50794e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60565e+04 -1.86174e+03 -2.59264e+05 6.15692e+02 -1.44225e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53406e+04 -8.88848e+04 8.91887e+05 2.96215e+02 1.89084e+02 Constr. rmsd 3.00939e-06 DD step 25712999 vol min/aver 0.334 load imb.: force 10.0% pme mesh/force 1.066 Step Time 25713000 51426.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58381e+03 2.40329e+04 1.78824e+04 1.84720e+02 3.46116e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61735e+04 -2.01002e+03 -2.59727e+05 5.81044e+02 -1.44837e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46852e+04 -9.01521e+04 8.92070e+05 2.92707e+02 -5.07751e+02 Constr. rmsd 3.15230e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25713999 vol min/aver 0.346! load imb.: force 11.6% pme mesh/force 1.064 Step Time 25714000 51428.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55452e+03 2.39969e+04 1.78132e+04 2.01260e+02 3.48296e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61326e+04 -1.88282e+03 -2.59616e+05 6.03697e+02 -1.44714e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48837e+04 -8.98301e+04 8.92242e+05 2.93769e+02 4.22510e+02 Constr. rmsd 3.08888e-06 DD step 25714999 vol min/aver 0.330 load imb.: force 8.2% pme mesh/force 1.121 Step Time 25715000 51430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59086e+03 2.41289e+04 1.79034e+04 1.76984e+02 3.49780e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60607e+04 -1.78747e+03 -2.59511e+05 6.39174e+02 -1.44300e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58016e+04 -8.84987e+04 8.92236e+05 2.98682e+02 6.63684e+01 Constr. rmsd 3.02062e-06 DD step 25715999 vol min/aver 0.334 load imb.: force 13.0% pme mesh/force 1.068 Step Time 25716000 51432.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47962e+03 2.43106e+04 1.78134e+04 2.01337e+02 3.42086e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60654e+04 -2.13617e+03 -2.58960e+05 6.51716e+02 -1.44153e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48532e+04 -8.93000e+04 8.92183e+05 2.93606e+02 -8.63813e+01 Constr. rmsd 2.91651e-06 DD step 25716999 vol min/aver 0.337 load imb.: force 10.6% pme mesh/force 1.121 Step Time 25717000 51434.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49571e+03 2.38228e+04 1.77269e+04 1.94157e+02 3.43085e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63807e+04 -2.52490e+03 -2.59351e+05 6.40560e+02 -1.45185e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45183e+04 -9.06665e+04 8.92189e+05 2.91813e+02 -3.74840e+02 Constr. rmsd 3.01423e-06 DD step 25717999 vol min/aver 0.348 load imb.: force 10.3% pme mesh/force 1.090 Step Time 25718000 51436.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47115e+03 2.42822e+04 1.77595e+04 1.89076e+02 3.30998e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58847e+04 -2.45026e+03 -2.58859e+05 6.34780e+02 -1.44778e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48975e+04 -8.98806e+04 8.92109e+05 2.93843e+02 -6.34770e+02 Constr. rmsd 2.90819e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25718999 vol min/aver 0.354! load imb.: force 9.9% pme mesh/force 1.136 Step Time 25719000 51438.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44308e+03 2.44224e+04 1.78444e+04 1.59744e+02 3.32705e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60346e+04 -2.66383e+03 -2.57984e+05 6.43086e+02 -1.43773e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46573e+04 -8.91160e+04 8.92114e+05 2.92557e+02 -7.04761e+02 Constr. rmsd 2.87859e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25719999 vol min/aver 0.354! load imb.: force 12.8% pme mesh/force 1.089 Step Time 25720000 51440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62919e+03 2.44782e+04 1.79956e+04 1.92208e+02 3.34917e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58908e+04 -2.26073e+03 -2.58745e+05 6.24755e+02 -1.43845e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48577e+04 -8.89877e+04 8.92285e+05 2.93630e+02 -3.24707e+00 Constr. rmsd 3.02014e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25720999 vol min/aver 0.335! load imb.: force 8.8% pme mesh/force 1.101 Step Time 25721000 51442.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43372e+03 2.40161e+04 1.78010e+04 1.74899e+02 3.49016e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62292e+04 -2.02501e+03 -2.59243e+05 6.38009e+02 -1.44485e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51153e+04 -8.93699e+04 8.92238e+05 2.95009e+02 7.78351e+01 Constr. rmsd 3.08044e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25721999 vol min/aver 0.331! load imb.: force 11.3% pme mesh/force 1.104 Step Time 25722000 51444.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50538e+03 2.40624e+04 1.76327e+04 1.76725e+02 3.29916e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62944e+04 -2.03198e+03 -2.59604e+05 5.89938e+02 -1.45075e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.40213e+04 -9.10535e+04 8.92390e+05 2.89153e+02 1.54476e+02 Constr. rmsd 2.91123e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25722999 vol min/aver 0.356! load imb.: force 9.5% pme mesh/force 1.087 Step Time 25723000 51446.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32756e+03 2.38430e+04 1.79248e+04 1.80193e+02 3.35399e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63229e+04 -2.11945e+03 -2.59953e+05 6.26011e+02 -1.45494e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41821e+04 -9.13119e+04 8.92462e+05 2.90014e+02 -6.37579e+01 Constr. rmsd 2.92471e-06 DD step 25723999 vol min/aver 0.365 load imb.: force 7.1% pme mesh/force 1.129 Step Time 25724000 51448.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49570e+03 2.43211e+04 1.77833e+04 1.83164e+02 3.48694e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61071e+04 -1.69250e+03 -2.59553e+05 6.36832e+02 -1.44231e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50176e+04 -8.92136e+04 8.92487e+05 2.94486e+02 1.73406e+01 Constr. rmsd 3.03570e-06 DD step 25724999 vol min/aver 0.353 load imb.: force 12.7% pme mesh/force 1.130 Step Time 25725000 51450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45818e+03 2.41425e+04 1.79148e+04 2.00147e+02 3.40631e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62031e+04 -2.52681e+03 -2.58721e+05 6.20191e+02 -1.44302e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45723e+04 -8.97300e+04 8.92490e+05 2.92102e+02 -1.85305e+02 Constr. rmsd 3.03084e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25725999 vol min/aver 0.336! load imb.: force 13.0% pme mesh/force 1.076 Step Time 25726000 51452.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46145e+03 2.40247e+04 1.79037e+04 1.61969e+02 3.44853e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64693e+04 -2.18417e+03 -2.59295e+05 6.65631e+02 -1.44344e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48864e+04 -8.94572e+04 8.92447e+05 2.93783e+02 -2.56509e+02 Constr. rmsd 2.94463e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25726999 vol min/aver 0.349! load imb.: force 12.9% pme mesh/force 1.082 Step Time 25727000 51454.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41748e+03 2.40486e+04 1.79387e+04 1.63339e+02 3.47867e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61334e+04 -2.28526e+03 -2.59418e+05 6.32666e+02 -1.44890e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48634e+04 -9.00271e+04 8.92595e+05 2.93661e+02 1.85166e+02 Constr. rmsd 2.89794e-06 DD step 25727999 vol min/aver 0.341 load imb.: force 10.6% pme mesh/force 1.096 Step Time 25728000 51456.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37137e+03 2.38561e+04 1.79745e+04 1.64788e+02 3.43251e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61431e+04 -1.82926e+03 -2.59810e+05 5.93975e+02 -1.45103e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50226e+04 -9.00804e+04 8.92645e+05 2.94513e+02 4.86568e+01 Constr. rmsd 3.10372e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25728999 vol min/aver 0.321! load imb.: force 9.8% pme mesh/force 1.077 Step Time 25729000 51458.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62844e+03 2.44870e+04 1.79407e+04 1.80513e+02 3.38428e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58861e+04 -2.06316e+03 -2.58684e+05 6.62774e+02 -1.43578e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53602e+04 -8.82173e+04 8.92645e+05 2.96320e+02 -2.18702e+02 Constr. rmsd 2.96641e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25729999 vol min/aver 0.336! load imb.: force 14.2% pme mesh/force 1.061 Step Time 25730000 51460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38760e+03 2.41454e+04 1.78736e+04 1.73199e+02 3.40427e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62577e+04 -2.48290e+03 -2.58802e+05 6.39334e+02 -1.44404e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47515e+04 -8.96528e+04 8.92722e+05 2.93062e+02 -4.15419e+02 Constr. rmsd 2.85560e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25730999 vol min/aver 0.317! load imb.: force 8.2% pme mesh/force 1.135 Step Time 25731000 51462.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47150e+03 2.46444e+04 1.78354e+04 1.89736e+02 3.35665e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59756e+04 -1.98527e+03 -2.58855e+05 6.10110e+02 -1.43757e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47815e+04 -8.89753e+04 8.92790e+05 2.93222e+02 -1.96405e+02 Constr. rmsd 2.99056e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25731999 vol min/aver 0.335! load imb.: force 13.5% pme mesh/force 1.081 Step Time 25732000 51464.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49674e+03 2.43495e+04 1.76621e+04 1.59843e+02 3.38321e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60700e+04 -2.10638e+03 -2.59239e+05 6.17988e+02 -1.44606e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52409e+04 -8.93648e+04 8.92979e+05 2.95681e+02 -1.15831e+02 Constr. rmsd 2.90998e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25732999 vol min/aver 0.334! load imb.: force 10.8% pme mesh/force 1.137 Step Time 25733000 51466.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46990e+03 2.38193e+04 1.78924e+04 1.90212e+02 3.49032e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61156e+04 -2.27022e+03 -2.58992e+05 6.47361e+02 -1.44637e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49427e+04 -8.96946e+04 8.92859e+05 2.94085e+02 8.93475e+01 Constr. rmsd 2.90123e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25733999 vol min/aver 0.365! load imb.: force 14.0% pme mesh/force 1.117 Step Time 25734000 51468.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44085e+03 2.41448e+04 1.79325e+04 1.94149e+02 3.45304e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59989e+04 -2.12298e+03 -2.59548e+05 6.19770e+02 -1.44887e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50068e+04 -8.98799e+04 8.92990e+05 2.94428e+02 -1.42985e+02 Constr. rmsd 3.00500e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25734999 vol min/aver 0.348! load imb.: force 8.7% pme mesh/force 1.100 Step Time 25735000 51470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50106e+03 2.43901e+04 1.78394e+04 1.70940e+02 3.41890e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58905e+04 -1.28486e+03 -2.60167e+05 6.07068e+02 -1.44634e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56804e+04 -8.89537e+04 8.92893e+05 2.98034e+02 2.67082e+02 Constr. rmsd 2.98041e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25735999 vol min/aver 0.334! load imb.: force 11.8% pme mesh/force 1.125 Step Time 25736000 51472.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44286e+03 2.42192e+04 1.78799e+04 1.81474e+02 3.39474e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56168e+04 -1.66649e+03 -2.59996e+05 6.39534e+02 -1.45288e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55006e+04 -8.97873e+04 8.92959e+05 2.97071e+02 3.18541e+02 Constr. rmsd 2.94805e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 25736999 vol min/aver 0.365! load imb.: force 9.6% pme mesh/force 1.082 Step Time 25737000 51474.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42007e+03 2.42381e+04 1.78165e+04 1.72821e+02 3.37640e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57676e+04 -1.92035e+03 -2.58888e+05 6.63500e+02 -1.44353e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46865e+04 -8.96669e+04 8.92872e+05 2.92714e+02 -3.04099e+02 Constr. rmsd 3.14684e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25737999 vol min/aver 0.356! load imb.: force 10.8% pme mesh/force 1.065 Step Time 25738000 51476.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64226e+03 2.42767e+04 1.77921e+04 1.83242e+02 3.33233e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57044e+04 -2.44575e+03 -2.58396e+05 6.56927e+02 -1.44254e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55081e+04 -8.87457e+04 8.92809e+05 2.97111e+02 -4.98838e+02 Constr. rmsd 3.07766e-06 DD step 25738999 vol min/aver 0.370 load imb.: force 8.5% pme mesh/force 1.095 Step Time 25739000 51478.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41265e+03 2.42140e+04 1.79454e+04 1.83334e+02 3.41926e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56749e+04 -2.28873e+03 -2.58832e+05 6.32270e+02 -1.44639e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52658e+04 -8.93728e+04 8.92952e+05 2.95814e+02 9.16173e+01 Constr. rmsd 3.04526e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25739999 vol min/aver 0.315! load imb.: force 9.5% pme mesh/force 1.092 Step Time 25740000 51480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58960e+03 2.42676e+04 1.79088e+04 1.97160e+02 3.39653e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58721e+04 -1.93808e+03 -2.58742e+05 6.55912e+02 -1.43793e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53766e+04 -8.84163e+04 8.92936e+05 2.96407e+02 -2.97535e+02 Constr. rmsd 2.95446e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25740999 vol min/aver 0.330! load imb.: force 8.4% pme mesh/force 1.109 Step Time 25741000 51482.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53034e+03 2.43393e+04 1.78464e+04 2.06312e+02 3.50514e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60230e+04 -2.42747e+03 -2.57994e+05 6.06569e+02 -1.43365e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56759e+04 -8.76886e+04 8.93072e+05 2.98010e+02 1.11893e+02 Constr. rmsd 2.98292e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25741999 vol min/aver 0.337! load imb.: force 12.1% pme mesh/force 1.109 Step Time 25742000 51484.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51514e+03 2.45026e+04 1.80501e+04 1.55814e+02 3.40485e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58717e+04 -2.47613e+03 -2.57837e+05 6.31541e+02 -1.43181e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51916e+04 -8.79896e+04 8.93077e+05 2.95417e+02 -2.96110e+02 Constr. rmsd 3.06670e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25742999 vol min/aver 0.343! load imb.: force 10.9% pme mesh/force 1.080 Step Time 25743000 51486.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33976e+03 2.45909e+04 1.80810e+04 1.79323e+02 3.41790e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59183e+04 -2.22048e+03 -2.58565e+05 6.70056e+02 -1.43588e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57023e+04 -8.78860e+04 8.93086e+05 2.98151e+02 -9.54492e+01 Constr. rmsd 2.85670e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 25743999 vol min/aver 0.346! load imb.: force 12.7% pme mesh/force 1.125 Step Time 25744000 51488.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49225e+03 2.44140e+04 1.81123e+04 1.80377e+02 3.36906e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60517e+04 -2.56801e+03 -2.58074e+05 6.28091e+02 -1.43395e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51695e+04 -8.82250e+04 8.93021e+05 2.95299e+02 -1.67783e+02 Constr. rmsd 3.04071e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25744999 vol min/aver 0.348! load imb.: force 10.8% pme mesh/force 1.103 Step Time 25745000 51490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54096e+03 2.42046e+04 1.80508e+04 1.88669e+02 3.44290e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58933e+04 -1.93206e+03 -2.58519e+05 6.43343e+02 -1.43486e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48697e+04 -8.86166e+04 8.93104e+05 2.93694e+02 -5.32177e+02 Constr. rmsd 3.00509e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25745999 vol min/aver 0.337! load imb.: force 10.1% pme mesh/force 1.079 Step Time 25746000 51492.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72834e+03 2.50334e+04 1.79813e+04 1.54010e+02 3.36830e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60656e+04 -2.35542e+03 -2.58755e+05 6.58781e+02 -1.43121e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51619e+04 -8.79588e+04 8.93307e+05 2.95258e+02 -3.97602e+02 Constr. rmsd 2.96450e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25746999 vol min/aver 0.295! load imb.: force 10.4% pme mesh/force 1.109 Step Time 25747000 51494.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62866e+03 2.42730e+04 1.80491e+04 1.82894e+02 3.47025e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60605e+04 -2.85289e+03 -2.57700e+05 6.18172e+02 -1.43270e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57723e+04 -8.74976e+04 8.93279e+05 2.98525e+02 -3.02891e+02 Constr. rmsd 2.96571e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25747999 vol min/aver 0.327! load imb.: force 12.1% pme mesh/force 1.091 Step Time 25748000 51496.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59218e+03 2.44685e+04 1.80181e+04 1.82007e+02 3.40673e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60495e+04 -2.28541e+03 -2.58517e+05 6.56105e+02 -1.43430e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55730e+04 -8.78565e+04 8.93293e+05 2.97459e+02 -2.72437e+02 Constr. rmsd 3.13369e-06 DD step 25748999 vol min/aver 0.335 load imb.: force 9.0% pme mesh/force 1.087 Step Time 25749000 51498.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60380e+03 2.43866e+04 1.78510e+04 1.82420e+02 3.41456e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62704e+04 -1.92743e+03 -2.58940e+05 6.61004e+02 -1.43498e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51748e+04 -8.83230e+04 8.93424e+05 2.95327e+02 3.02820e+02 Constr. rmsd 3.01225e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25749999 vol min/aver 0.335! load imb.: force 8.3% pme mesh/force 1.122 Step Time 25750000 51500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43356e+03 2.50712e+04 1.78768e+04 2.00507e+02 3.44425e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61766e+04 -1.81450e+03 -2.59014e+05 6.64913e+02 -1.42961e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56731e+04 -8.72875e+04 8.93492e+05 2.97995e+02 2.78461e+02 Constr. rmsd 2.91610e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25750999 vol min/aver 0.339! load imb.: force 9.5% pme mesh/force 1.115 Step Time 25751000 51502.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55232e+03 2.42520e+04 1.80030e+04 1.97090e+02 3.38672e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62001e+04 -1.92627e+03 -2.59575e+05 6.44944e+02 -1.44265e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50198e+04 -8.92454e+04 8.93498e+05 2.94498e+02 -6.27611e+01 Constr. rmsd 2.97856e-06 DD step 25751999 vol min/aver 0.340 load imb.: force 11.6% pme mesh/force 1.087 Step Time 25752000 51504.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57879e+03 2.47120e+04 1.79915e+04 1.94981e+02 3.49557e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62241e+04 -1.92302e+03 -2.59395e+05 6.05446e+02 -1.43516e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53412e+04 -8.81748e+04 8.93762e+05 2.96218e+02 2.60690e+02 Constr. rmsd 2.97799e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25752999 vol min/aver 0.323! load imb.: force 10.4% pme mesh/force 1.062 Step Time 25753000 51506.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68338e+03 2.44295e+04 1.79593e+04 1.91575e+02 3.37834e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61628e+04 -2.10985e+03 -2.59088e+05 6.67935e+02 -1.43725e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52920e+04 -8.84333e+04 8.93754e+05 2.95954e+02 2.97399e+02 Constr. rmsd 3.04758e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25753999 vol min/aver 0.327! load imb.: force 10.4% pme mesh/force 1.105 Step Time 25754000 51508.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62935e+03 2.41026e+04 1.77587e+04 1.79046e+02 3.29754e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58916e+04 -2.47806e+03 -2.58588e+05 6.51878e+02 -1.44555e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49777e+04 -8.95771e+04 8.93818e+05 2.94272e+02 -4.38792e+02 Constr. rmsd 2.97301e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25754999 vol min/aver 0.320! load imb.: force 11.2% pme mesh/force 1.096 Step Time 25755000 51510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33064e+03 2.41789e+04 1.80361e+04 1.57398e+02 3.43706e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61317e+04 -2.49164e+03 -2.58779e+05 6.51061e+02 -1.44347e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55196e+04 -8.88278e+04 8.93806e+05 2.97173e+02 1.02621e+02 Constr. rmsd 3.04456e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25755999 vol min/aver 0.352! load imb.: force 7.8% pme mesh/force 1.095 Step Time 25756000 51512.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70595e+03 2.44231e+04 1.80367e+04 2.12568e+02 3.41274e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59406e+04 -2.24399e+03 -2.58687e+05 6.48320e+02 -1.43551e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52401e+04 -8.83112e+04 8.93815e+05 2.95677e+02 -2.54518e+02 Constr. rmsd 2.93849e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25756999 vol min/aver 0.356! load imb.: force 9.8% pme mesh/force 1.080 Step Time 25757000 51514.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62236e+03 2.46059e+04 1.79780e+04 1.85935e+02 3.47805e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60305e+04 -1.96469e+03 -2.59042e+05 6.09464e+02 -1.43496e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58551e+04 -8.76410e+04 8.93884e+05 2.98968e+02 -1.09419e+02 Constr. rmsd 3.06443e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25757999 vol min/aver 0.344! load imb.: force 13.1% pme mesh/force 1.094 Step Time 25758000 51516.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35548e+03 2.44987e+04 1.79586e+04 2.18339e+02 3.42951e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60300e+04 -2.36465e+03 -2.59022e+05 6.22018e+02 -1.44274e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57505e+04 -8.85237e+04 8.93865e+05 2.98408e+02 1.43824e+02 Constr. rmsd 3.06373e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25758999 vol min/aver 0.357! load imb.: force 10.6% pme mesh/force 1.103 Step Time 25759000 51518.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39063e+03 2.43361e+04 1.80594e+04 1.65739e+02 3.41611e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60338e+04 -1.68592e+03 -2.59424e+05 6.33915e+02 -1.44075e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58051e+04 -8.82696e+04 8.93835e+05 2.98701e+02 3.15900e+01 Constr. rmsd 2.99647e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25759999 vol min/aver 0.347! load imb.: force 13.4% pme mesh/force 1.104 Step Time 25760000 51520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49896e+03 2.43818e+04 1.80979e+04 1.66063e+02 3.47396e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60615e+04 -2.27364e+03 -2.58551e+05 6.22490e+02 -1.43522e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49335e+04 -8.85887e+04 8.93819e+05 2.94036e+02 -1.09267e+02 Constr. rmsd 2.98767e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25760999 vol min/aver 0.376! load imb.: force 13.3% pme mesh/force 1.050 Step Time 25761000 51522.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39271e+03 2.45628e+04 1.80658e+04 2.15528e+02 3.32477e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60547e+04 -3.02957e+03 -2.58534e+05 5.98965e+02 -1.44348e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46056e+04 -8.97423e+04 8.94100e+05 2.92281e+02 -1.90567e+02 Constr. rmsd 2.87955e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25761999 vol min/aver 0.353! load imb.: force 10.8% pme mesh/force 1.086 Step Time 25762000 51524.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47493e+03 2.46001e+04 1.81124e+04 2.03536e+02 3.43444e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56607e+04 -2.85647e+03 -2.58145e+05 6.25575e+02 -1.43890e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53015e+04 -8.85885e+04 8.94135e+05 2.96006e+02 -1.92623e+02 Constr. rmsd 2.88318e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25762999 vol min/aver 0.347! load imb.: force 11.6% pme mesh/force 1.068 Step Time 25763000 51526.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41248e+03 2.46506e+04 1.79329e+04 2.03385e+02 3.39399e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55190e+04 -2.15023e+03 -2.58719e+05 6.07400e+02 -1.44149e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56553e+04 -8.84940e+04 8.94098e+05 2.97899e+02 2.20872e+02 Constr. rmsd 3.07015e-06 DD step 25763999 vol min/aver 0.333 load imb.: force 10.6% pme mesh/force 1.057 Step Time 25764000 51528.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54788e+03 2.41820e+04 1.78914e+04 1.91321e+02 3.46536e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56223e+04 -2.34499e+03 -2.58537e+05 6.40509e+02 -1.44341e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49722e+04 -8.93688e+04 8.94102e+05 2.94243e+02 -2.62825e+02 Constr. rmsd 2.88364e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25764999 vol min/aver 0.329! load imb.: force 11.8% pme mesh/force 1.072 Step Time 25765000 51530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31198e+03 2.44174e+04 1.78815e+04 1.83754e+02 3.42256e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57518e+04 -2.13398e+03 -2.59636e+05 5.82051e+02 -1.45219e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50869e+04 -9.01325e+04 8.94161e+05 2.94857e+02 -1.00898e+02 Constr. rmsd 3.00471e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25765999 vol min/aver 0.348! load imb.: force 10.3% pme mesh/force 1.091 Step Time 25766000 51532.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55698e+03 2.44721e+04 1.78178e+04 2.05164e+02 3.31462e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57074e+04 -2.40159e+03 -2.58935e+05 6.53512e+02 -1.44609e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48459e+04 -8.97636e+04 8.94248e+05 2.93567e+02 -4.54654e+02 Constr. rmsd 2.89834e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25766999 vol min/aver 0.341! load imb.: force 11.1% pme mesh/force 1.076 Step Time 25767000 51534.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.73262e+03 2.40398e+04 1.80845e+04 1.74565e+02 3.45988e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57245e+04 -2.40821e+03 -2.58166e+05 6.62938e+02 -1.43695e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47977e+04 -8.88978e+04 8.94286e+05 2.93309e+02 1.16987e+02 Constr. rmsd 2.99288e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 25767999 vol min/aver 0.354! load imb.: force 11.4% pme mesh/force 1.075 Step Time 25768000 51536.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42745e+03 2.41449e+04 1.78706e+04 1.75023e+02 3.37245e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58105e+04 -1.77933e+03 -2.59255e+05 6.19646e+02 -1.44614e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56142e+04 -8.90000e+04 8.94317e+05 2.97679e+02 8.42043e+01 Constr. rmsd 3.07767e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25768999 vol min/aver 0.342! load imb.: force 7.9% pme mesh/force 1.085 Step Time 25769000 51538.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52164e+03 2.45486e+04 1.81184e+04 1.89071e+02 3.44667e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57598e+04 -2.18907e+03 -2.58878e+05 5.79204e+02 -1.43903e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56822e+04 -8.82210e+04 8.94461e+05 2.98043e+02 1.77914e+02 Constr. rmsd 2.94020e-06 DD step 25769999 vol min/aver 0.322 load imb.: force 10.2% pme mesh/force 1.079 Step Time 25770000 51540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57133e+03 2.41483e+04 1.78199e+04 1.78378e+02 3.38834e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60769e+04 -2.46517e+03 -2.58234e+05 6.00810e+02 -1.43915e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52859e+04 -8.86295e+04 8.94435e+05 2.95922e+02 -6.22404e+02 Constr. rmsd 3.05583e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25770999 vol min/aver 0.345! load imb.: force 11.5% pme mesh/force 1.079 Step Time 25771000 51542.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47704e+03 2.48076e+04 1.79547e+04 1.77587e+02 3.48761e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57082e+04 -2.35730e+03 -2.58795e+05 6.12518e+02 -1.43928e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43234e+04 -8.96041e+04 8.94441e+05 2.90770e+02 -2.13911e+02 Constr. rmsd 2.86215e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25771999 vol min/aver 0.345! load imb.: force 10.7% pme mesh/force 1.087 Step Time 25772000 51544.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49487e+03 2.42799e+04 1.78846e+04 1.73683e+02 3.31097e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57832e+04 -1.24536e+03 -2.59778e+05 6.21216e+02 -1.44474e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45430e+04 -8.99315e+04 8.94429e+05 2.91946e+02 1.12243e+02 Constr. rmsd 2.86709e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25772999 vol min/aver 0.346! load imb.: force 14.3% pme mesh/force 1.078 Step Time 25773000 51546.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63121e+03 2.43763e+04 1.79578e+04 1.98043e+02 3.46335e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56746e+04 -2.61054e+03 -2.58412e+05 5.94715e+02 -1.44126e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41466e+04 -8.99796e+04 8.94654e+05 2.89824e+02 1.48800e+02 Constr. rmsd 3.04923e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25773999 vol min/aver 0.342! load imb.: force 9.0% pme mesh/force 1.093 Step Time 25774000 51548.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55737e+03 2.40490e+04 1.78362e+04 1.52622e+02 3.43933e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58810e+04 -2.19356e+03 -2.59189e+05 6.01325e+02 -1.44866e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56221e+04 -8.92438e+04 8.94599e+05 2.97721e+02 -2.88068e+02 Constr. rmsd 2.91050e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25774999 vol min/aver 0.344! load imb.: force 14.3% pme mesh/force 1.099 Step Time 25775000 51550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56814e+03 2.40968e+04 1.79372e+04 1.53388e+02 3.47502e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59142e+04 -2.31507e+03 -2.59354e+05 6.08810e+02 -1.44916e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55523e+04 -8.93634e+04 8.94390e+05 2.97348e+02 -1.77020e+02 Constr. rmsd 3.07890e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25775999 vol min/aver 0.366! load imb.: force 12.4% pme mesh/force 1.073 Step Time 25776000 51552.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41528e+03 2.39722e+04 1.79102e+04 1.98247e+02 3.51016e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58522e+04 -1.84816e+03 -2.59359e+05 5.68975e+02 -1.44780e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50489e+04 -8.97311e+04 8.94479e+05 2.94653e+02 2.19619e+02 Constr. rmsd 2.98731e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25776999 vol min/aver 0.376! load imb.: force 11.5% pme mesh/force 1.079 Step Time 25777000 51554.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36772e+03 2.44114e+04 1.80818e+04 1.84827e+02 3.49781e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58304e+04 -1.66359e+03 -2.60110e+05 5.97883e+02 -1.44802e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49024e+04 -8.98997e+04 8.94564e+05 2.93869e+02 3.05841e+02 Constr. rmsd 2.91844e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25777999 vol min/aver 0.348! load imb.: force 8.2% pme mesh/force 1.096 Step Time 25778000 51556.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63605e+03 2.40496e+04 1.81256e+04 1.67902e+02 3.40480e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57508e+04 -2.06565e+03 -2.59097e+05 6.02629e+02 -1.44425e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58806e+04 -8.85445e+04 8.94501e+05 2.99105e+02 -3.66282e+01 Constr. rmsd 3.03756e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25778999 vol min/aver 0.349! load imb.: force 14.0% pme mesh/force 1.098 Step Time 25779000 51558.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48328e+03 2.43600e+04 1.81868e+04 1.69875e+02 3.43509e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57770e+04 -2.02872e+03 -2.59173e+05 6.28393e+02 -1.44161e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49427e+04 -8.92182e+04 8.94549e+05 2.94085e+02 2.45366e+02 Constr. rmsd 3.11894e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25779999 vol min/aver 0.346! load imb.: force 11.0% pme mesh/force 1.101 Step Time 25780000 51560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53398e+03 2.42458e+04 1.80789e+04 2.18639e+02 3.43953e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56787e+04 -1.86782e+03 -2.59833e+05 5.92604e+02 -1.44913e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57318e+04 -8.91810e+04 8.94669e+05 2.98308e+02 -1.34964e+02 Constr. rmsd 2.99844e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25780999 vol min/aver 0.346! load imb.: force 14.4% pme mesh/force 1.080 Step Time 25781000 51562.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32223e+03 2.44000e+04 1.78349e+04 1.98608e+02 3.45742e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60534e+04 -1.80752e+03 -2.59515e+05 6.34774e+02 -1.44421e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51502e+04 -8.92711e+04 8.94639e+05 2.95196e+02 3.13100e+02 Constr. rmsd 2.95053e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25781999 vol min/aver 0.344! load imb.: force 12.8% pme mesh/force 1.087 Step Time 25782000 51564.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47372e+03 2.42363e+04 1.78511e+04 1.71956e+02 3.39348e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58182e+04 -2.75841e+03 -2.58716e+05 6.62761e+02 -1.44867e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49422e+04 -8.99250e+04 8.94732e+05 2.94082e+02 -3.22400e+02 Constr. rmsd 3.02859e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25782999 vol min/aver 0.343! load imb.: force 10.8% pme mesh/force 1.110 Step Time 25783000 51566.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40713e+03 2.40800e+04 1.78530e+04 1.72590e+02 3.34583e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58365e+04 -2.15072e+03 -2.58939e+05 5.87160e+02 -1.44808e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48718e+04 -8.99360e+04 8.94736e+05 2.93705e+02 -5.98866e+01 Constr. rmsd 2.90462e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25783999 vol min/aver 0.314! load imb.: force 10.9% pme mesh/force 1.073 Step Time 25784000 51568.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41224e+03 2.44556e+04 1.77969e+04 1.94348e+02 3.39280e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57498e+04 -1.79061e+03 -2.59309e+05 6.03471e+02 -1.44494e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57608e+04 -8.87332e+04 8.94863e+05 2.98464e+02 3.78593e+02 Constr. rmsd 2.93563e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25784999 vol min/aver 0.322! load imb.: force 13.6% pme mesh/force 1.078 Step Time 25785000 51570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51942e+03 2.43880e+04 1.76633e+04 2.14863e+02 3.46102e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60471e+04 -2.23198e+03 -2.58977e+05 6.09928e+02 -1.44305e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.65086e+04 -8.77963e+04 8.94978e+05 3.02466e+02 2.13278e+02 Constr. rmsd 3.05323e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25785999 vol min/aver 0.338! load imb.: force 11.4% pme mesh/force 1.051 Step Time 25786000 51572.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49720e+03 2.43467e+04 1.79497e+04 2.17647e+02 3.34518e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60331e+04 -1.92032e+03 -2.59128e+05 6.95050e+02 -1.43964e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55688e+04 -8.83950e+04 8.94982e+05 2.97436e+02 2.37082e+02 Constr. rmsd 3.11446e-06 DD step 25786999 vol min/aver 0.307 load imb.: force 9.9% pme mesh/force 1.050 Step Time 25787000 51574.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43504e+03 2.43896e+04 1.79995e+04 1.63711e+02 3.40394e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60537e+04 -1.55360e+03 -2.59832e+05 6.12972e+02 -1.44328e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53413e+04 -8.89863e+04 8.94988e+05 2.96218e+02 2.53333e+02 Constr. rmsd 3.11151e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25787999 vol min/aver 0.320! load imb.: force 9.8% pme mesh/force 1.086 Step Time 25788000 51576.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57086e+03 2.41071e+04 1.79439e+04 2.16731e+02 3.36250e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59048e+04 -2.46939e+03 -2.59176e+05 6.83171e+02 -1.44857e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49495e+04 -8.99070e+04 8.95101e+05 2.94121e+02 -3.82404e+01 Constr. rmsd 2.87966e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25788999 vol min/aver 0.319! load imb.: force 10.6% pme mesh/force 1.109 Step Time 25789000 51578.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35073e+03 2.36947e+04 1.77892e+04 1.82800e+02 3.53810e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62141e+04 -1.75460e+03 -2.59342e+05 6.70016e+02 -1.44658e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51323e+04 -8.95252e+04 8.95152e+05 2.95100e+02 8.01994e+02 Constr. rmsd 3.03951e-06 DD step 25789999 vol min/aver 0.332 load imb.: force 7.7% pme mesh/force 1.122 Step Time 25790000 51580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47695e+03 2.38527e+04 1.79936e+04 1.90170e+02 3.56951e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61234e+04 -2.85783e+03 -2.59050e+05 6.40680e+02 -1.45060e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45971e+04 -9.04633e+04 8.95295e+05 2.92235e+02 2.23826e+02 Constr. rmsd 3.02562e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25790999 vol min/aver 0.333! load imb.: force 7.8% pme mesh/force 1.107 Step Time 25791000 51582.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43622e+03 2.38720e+04 1.80241e+04 1.55688e+02 3.45229e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60441e+04 -1.45008e+03 -2.60695e+05 6.35405e+02 -1.45525e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45999e+04 -9.09255e+04 8.95312e+05 2.92250e+02 8.38447e+02 Constr. rmsd 2.94966e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 25791999 vol min/aver 0.325! load imb.: force 12.1% pme mesh/force 1.076 Step Time 25792000 51584.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41053e+03 2.41071e+04 1.79264e+04 2.34543e+02 3.49473e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59720e+04 -2.26521e+03 -2.59816e+05 5.99706e+02 -1.45336e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44773e+04 -9.08586e+04 8.95404e+05 2.91594e+02 5.05865e+02 Constr. rmsd 2.95342e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25792999 vol min/aver 0.340! load imb.: force 13.0% pme mesh/force 1.034 Step Time 25793000 51586.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30302e+03 2.46161e+04 1.77354e+04 1.84425e+02 3.34375e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57993e+04 -2.33022e+03 -2.59028e+05 5.93201e+02 -1.44783e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49583e+04 -8.98251e+04 8.95247e+05 2.94169e+02 1.54184e+02 Constr. rmsd 3.26063e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25793999 vol min/aver 0.308! load imb.: force 12.2% pme mesh/force 1.038 Step Time 25794000 51588.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46939e+03 2.43787e+04 1.78421e+04 1.84822e+02 3.44304e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59861e+04 -2.30191e+03 -2.58849e+05 6.22225e+02 -1.44224e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51883e+04 -8.90360e+04 8.95407e+05 2.95400e+02 3.02938e+02 Constr. rmsd 2.98724e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25794999 vol min/aver 0.319! load imb.: force 12.4% pme mesh/force 1.086 Step Time 25795000 51590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42653e+03 2.41837e+04 1.79672e+04 1.82346e+02 3.47054e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60064e+04 -2.32020e+03 -2.58925e+05 6.17832e+02 -1.44390e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58078e+04 -8.85827e+04 8.95202e+05 2.98715e+02 1.27023e+02 Constr. rmsd 3.25974e-06 DD step 25795999 vol min/aver 0.319 load imb.: force 14.1% pme mesh/force 1.095 Step Time 25796000 51592.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42227e+03 2.44819e+04 1.77940e+04 1.75520e+02 3.34755e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58320e+04 -1.74353e+03 -2.59225e+05 6.37702e+02 -1.44278e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58658e+04 -8.84117e+04 8.95270e+05 2.99026e+02 8.86763e+01 Constr. rmsd 3.08286e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25796999 vol min/aver 0.307! load imb.: force 10.3% pme mesh/force 1.064 Step Time 25797000 51594.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60332e+03 2.45613e+04 1.78999e+04 1.96952e+02 3.40254e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60013e+04 -2.70220e+03 -2.58224e+05 6.01373e+02 -1.43660e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57561e+04 -8.79038e+04 8.95290e+05 2.98439e+02 2.14345e+01 Constr. rmsd 3.07742e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25797999 vol min/aver 0.304! load imb.: force 8.6% pme mesh/force 1.086 Step Time 25798000 51596.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48423e+03 2.46331e+04 1.77847e+04 1.80187e+02 3.40390e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60499e+04 -2.69353e+03 -2.58591e+05 6.11075e+02 -1.44137e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49806e+04 -8.91567e+04 8.95437e+05 2.94288e+02 -8.22049e+01 Constr. rmsd 2.87266e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25798999 vol min/aver 0.308! load imb.: force 10.3% pme mesh/force 1.095 Step Time 25799000 51598.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50478e+03 2.39590e+04 1.78877e+04 1.92037e+02 3.38911e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59940e+04 -1.90610e+03 -2.59439e+05 6.16321e+02 -1.44802e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56482e+04 -8.91535e+04 8.95468e+05 2.97861e+02 6.10202e+02 Constr. rmsd 2.99093e-06 DD step 25799999 vol min/aver 0.318 load imb.: force 10.2% pme mesh/force 1.098 Step Time 25800000 51600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61438e+03 2.40769e+04 1.77957e+04 1.52645e+02 3.43851e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61254e+04 -2.34566e+03 -2.59499e+05 6.31378e+02 -1.45009e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50175e+04 -8.99919e+04 8.95455e+05 2.94486e+02 -1.76275e+02 Constr. rmsd 3.01584e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25800999 vol min/aver 0.323! load imb.: force 9.2% pme mesh/force 1.097 Step Time 25801000 51602.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68612e+03 2.46933e+04 1.77134e+04 1.99131e+02 3.32267e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60334e+04 -2.23619e+03 -2.58662e+05 6.43108e+02 -1.43607e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54871e+04 -8.81197e+04 8.95679e+05 2.96999e+02 3.69407e+01 Constr. rmsd 3.07492e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25801999 vol min/aver 0.319! load imb.: force 11.1% pme mesh/force 1.162 Step Time 25802000 51604.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54499e+03 2.43538e+04 1.77175e+04 1.76352e+02 3.39673e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60837e+04 -2.46077e+03 -2.59201e+05 6.22873e+02 -1.44766e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46616e+04 -9.01043e+04 8.95790e+05 2.92580e+02 1.85216e+02 Constr. rmsd 2.96968e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25802999 vol min/aver 0.338! load imb.: force 9.6% pme mesh/force 1.083 Step Time 25803000 51606.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55602e+03 2.44683e+04 1.80537e+04 1.78145e+02 3.40653e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59257e+04 -2.46647e+03 -2.59461e+05 6.52416e+02 -1.44686e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52809e+04 -8.94055e+04 8.95933e+05 2.95895e+02 -3.09371e+00 Constr. rmsd 2.99766e-06 DD step 25803999 vol min/aver 0.325 load imb.: force 9.7% pme mesh/force 1.095 Step Time 25804000 51608.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58682e+03 2.43860e+04 1.78755e+04 2.01315e+02 3.58810e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62137e+04 -2.73867e+03 -2.58912e+05 6.32801e+02 -1.44167e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50598e+04 -8.91070e+04 8.95928e+05 2.94712e+02 2.86063e+02 Constr. rmsd 3.05586e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25804999 vol min/aver 0.337! load imb.: force 11.4% pme mesh/force 1.109 Step Time 25805000 51610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56186e+03 2.46528e+04 1.78949e+04 2.04673e+02 3.35303e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60926e+04 -2.82150e+03 -2.57799e+05 6.17036e+02 -1.43244e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54948e+04 -8.77492e+04 8.95868e+05 2.97040e+02 -1.07377e+02 Constr. rmsd 2.98588e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25805999 vol min/aver 0.330! load imb.: force 8.1% pme mesh/force 1.089 Step Time 25806000 51612.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55697e+03 2.44040e+04 1.79393e+04 1.71338e+02 3.47342e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60501e+04 -3.10705e+03 -2.58451e+05 5.91676e+02 -1.44371e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58496e+04 -8.85212e+04 8.95819e+05 2.98939e+02 -1.19076e+01 Constr. rmsd 2.96965e-06 DD step 25806999 vol min/aver 0.318 load imb.: force 13.0% pme mesh/force 1.110 Step Time 25807000 51614.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53275e+03 2.46074e+04 1.78626e+04 1.86611e+02 3.44902e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60366e+04 -2.90570e+03 -2.58518e+05 6.15069e+02 -1.44134e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50903e+04 -8.90434e+04 8.96032e+05 2.94875e+02 4.08251e+01 Constr. rmsd 2.96780e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 25807999 vol min/aver 0.325! load imb.: force 11.0% pme mesh/force 1.078 Step Time 25808000 51616.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38677e+03 2.44964e+04 1.78749e+04 2.04329e+02 3.37883e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60634e+04 -2.07758e+03 -2.59822e+05 5.95788e+02 -1.44899e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50476e+04 -8.98519e+04 8.96050e+05 2.94646e+02 1.08878e+02 Constr. rmsd 3.00403e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25808999 vol min/aver 0.344! load imb.: force 9.9% pme mesh/force 1.153 Step Time 25809000 51618.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45354e+03 2.41861e+04 1.77569e+04 2.20358e+02 3.36063e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59399e+04 -2.46547e+03 -2.59786e+05 6.33674e+02 -1.45700e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41538e+04 -9.15462e+04 8.96096e+05 2.89862e+02 -3.28517e+02 Constr. rmsd 2.87245e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25809999 vol min/aver 0.344! load imb.: force 12.9% pme mesh/force 1.099 Step Time 25810000 51620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62624e+03 2.41483e+04 1.78778e+04 1.75567e+02 3.33036e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57710e+04 -1.96893e+03 -2.59926e+05 6.05434e+02 -1.45360e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47949e+04 -9.05649e+04 8.96114e+05 2.93294e+02 -1.13978e+02 Constr. rmsd 2.95640e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25810999 vol min/aver 0.328! load imb.: force 11.7% pme mesh/force 1.066 Step Time 25811000 51622.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44406e+03 2.42589e+04 1.79279e+04 2.02196e+02 3.48419e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58841e+04 -2.78579e+03 -2.59076e+05 5.90287e+02 -1.45070e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51623e+04 -8.99081e+04 8.96190e+05 2.95260e+02 -3.00423e+02 Constr. rmsd 3.02018e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25811999 vol min/aver 0.329! load imb.: force 11.7% pme mesh/force 1.069 Step Time 25812000 51624.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60627e+03 2.40124e+04 1.79985e+04 1.95030e+02 3.52895e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60929e+04 -2.44430e+03 -2.59338e+05 6.13132e+02 -1.44735e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57602e+04 -8.89745e+04 8.96152e+05 2.98461e+02 3.40018e+02 Constr. rmsd 3.23510e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 25812999 vol min/aver 0.336! load imb.: force 23.9% pme mesh/force 0.996 Step Time 25813000 51626.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53811e+03 2.46374e+04 1.80316e+04 1.89778e+02 3.47222e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58548e+04 -2.36292e+03 -2.58612e+05 6.02279e+02 -1.43648e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53724e+04 -8.82758e+04 8.96165e+05 2.96385e+02 2.78739e+02 Constr. rmsd 2.99540e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25813999 vol min/aver 0.333! load imb.: force 10.0% pme mesh/force 1.089 Step Time 25814000 51628.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46572e+03 2.39581e+04 1.79898e+04 1.60600e+02 3.54778e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60201e+04 -2.38985e+03 -2.58865e+05 6.34461e+02 -1.44478e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56294e+04 -8.88484e+04 8.96254e+05 2.97761e+02 2.84009e+02 Constr. rmsd 2.92208e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25814999 vol min/aver 0.331! load imb.: force 14.3% pme mesh/force 1.062 Step Time 25815000 51630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47832e+03 2.46277e+04 1.77003e+04 2.08591e+02 3.42652e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59235e+04 -1.80834e+03 -2.59360e+05 5.80376e+02 -1.44223e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51305e+04 -8.90922e+04 8.96184e+05 2.95090e+02 4.33428e+02 Constr. rmsd 3.03927e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25815999 vol min/aver 0.305! load imb.: force 10.3% pme mesh/force 1.067 Step Time 25816000 51632.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38888e+03 2.44179e+04 1.78997e+04 2.25611e+02 3.37367e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58569e+04 -2.88728e+03 -2.58285e+05 6.32983e+02 -1.44377e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48136e+04 -8.95631e+04 8.96305e+05 2.93394e+02 -2.13379e+02 Constr. rmsd 2.81063e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 25816999 vol min/aver 0.327! load imb.: force 8.7% pme mesh/force 1.086 Step Time 25817000 51634.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55566e+03 2.45603e+04 1.79761e+04 1.70093e+02 3.38994e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60005e+04 -2.05720e+03 -2.59013e+05 5.95970e+02 -1.43821e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57066e+04 -8.81145e+04 8.96420e+05 2.98173e+02 -1.46078e+01 Constr. rmsd 3.04344e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 25817999 vol min/aver 0.317! load imb.: force 10.3% pme mesh/force 1.059 Step Time 25818000 51636.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46729e+03 2.40819e+04 1.80955e+04 1.75318e+02 3.58265e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58423e+04 -2.58379e+03 -2.59176e+05 6.40131e+02 -1.44875e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51815e+04 -8.96934e+04 8.96455e+05 2.95363e+02 2.86969e+02 Constr. rmsd 3.06128e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 25818999 vol min/aver 0.305! load imb.: force 11.4% pme mesh/force 1.070 Step Time 25819000 51638.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39400e+03 2.45291e+04 1.79901e+04 1.88242e+02 3.39704e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57573e+04 -2.06228e+03 -2.59329e+05 6.28720e+02 -1.44507e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57005e+04 -8.88064e+04 8.96442e+05 2.98141e+02 2.84703e+02 Constr. rmsd 2.95616e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25819999 vol min/aver 0.272! load imb.: force 12.1% pme mesh/force 1.088 Step Time 25820000 51640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50119e+03 2.44010e+04 1.78965e+04 1.93418e+02 3.36196e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58122e+04 -2.89591e+03 -2.58088e+05 5.83665e+02 -1.44234e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52742e+04 -8.89599e+04 8.96507e+05 2.95859e+02 3.90088e+02 Constr. rmsd 2.92453e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25820999 vol min/aver 0.306! load imb.: force 14.7% pme mesh/force 1.083 Step Time 25821000 51642.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48360e+03 2.45500e+04 1.77227e+04 1.78740e+02 3.33875e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57087e+04 -2.03238e+03 -2.59690e+05 6.26090e+02 -1.45114e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47271e+04 -9.03864e+04 8.96542e+05 2.92931e+02 3.13363e+02 Constr. rmsd 2.94891e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25821999 vol min/aver 0.328! load imb.: force 8.9% pme mesh/force 1.113 Step Time 25822000 51644.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46086e+03 2.39891e+04 1.78883e+04 1.62044e+02 3.47820e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55990e+04 -2.64746e+03 -2.57949e+05 6.03150e+02 -1.44416e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45786e+04 -8.98374e+04 8.96437e+05 2.92136e+02 -1.07470e+02 Constr. rmsd 3.04694e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 25822999 vol min/aver 0.338! load imb.: force 9.2% pme mesh/force 1.096 Step Time 25823000 51646.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45793e+03 2.41485e+04 1.77291e+04 1.62701e+02 3.39893e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58904e+04 -2.59464e+03 -2.59306e+05 5.93814e+02 -1.45519e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49677e+04 -9.05513e+04 8.96393e+05 2.94219e+02 -1.70676e+02 Constr. rmsd 2.97825e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25823999 vol min/aver 0.343! load imb.: force 9.9% pme mesh/force 1.058 Step Time 25824000 51648.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39977e+03 2.43111e+04 1.77285e+04 2.22070e+02 3.35872e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57323e+04 -2.58213e+03 -2.59033e+05 6.33285e+02 -1.45230e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42591e+04 -9.09704e+04 8.96390e+05 2.90426e+02 -4.15309e+02 Constr. rmsd 3.22311e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 25824999 vol min/aver 0.309! load imb.: force 10.4% pme mesh/force 1.071 Step Time 25825000 51650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45188e+03 2.44413e+04 1.80679e+04 1.86721e+02 3.50372e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59382e+04 -2.28489e+03 -2.59026e+05 6.54720e+02 -1.44067e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56488e+04 -8.84179e+04 8.96324e+05 2.97864e+02 5.50731e+02 Constr. rmsd 3.04188e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25825999 vol min/aver 0.316! load imb.: force 10.6% pme mesh/force 1.101 Step Time 25826000 51652.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68127e+03 2.42960e+04 1.78677e+04 1.62296e+02 3.34559e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58531e+04 -2.36632e+03 -2.58583e+05 5.91900e+02 -1.44152e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55501e+04 -8.86016e+04 8.96292e+05 2.97336e+02 -5.48096e+02 Constr. rmsd 3.13624e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 25826999 vol min/aver 0.331! load imb.: force 12.2% pme mesh/force 1.048 Step Time 25827000 51654.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42690e+03 2.45251e+04 1.79515e+04 1.54124e+02 3.46782e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61838e+04 -1.80565e+03 -2.59560e+05 5.80864e+02 -1.44075e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51886e+04 -8.88868e+04 8.96410e+05 2.95401e+02 -1.68654e+02 Constr. rmsd 3.01010e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25827999 vol min/aver 0.341! load imb.: force 15.4% pme mesh/force 1.078 Step Time 25828000 51656.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38224e+03 2.46045e+04 1.80482e+04 1.80093e+02 3.31511e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57490e+04 -2.39603e+03 -2.58660e+05 5.96785e+02 -1.44180e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48828e+04 -8.92976e+04 8.96533e+05 2.93764e+02 -3.68476e+02 Constr. rmsd 2.88546e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25828999 vol min/aver 0.337! load imb.: force 10.2% pme mesh/force 1.074 Step Time 25829000 51658.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31612e+03 2.44921e+04 1.78902e+04 1.81630e+02 3.46914e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58635e+04 -2.77084e+03 -2.58077e+05 6.27822e+02 -1.44007e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50282e+04 -8.89792e+04 8.96688e+05 2.94543e+02 1.94796e+02 Constr. rmsd 2.95102e-06 DD step 25829999 vol min/aver 0.349 load imb.: force 17.8% pme mesh/force 1.079 Step Time 25830000 51660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57339e+03 2.43635e+04 1.78186e+04 1.58200e+02 3.31849e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60412e+04 -1.79918e+03 -2.59305e+05 5.60262e+02 -1.44271e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50957e+04 -8.91749e+04 8.96693e+05 2.94904e+02 -8.58975e+01 Constr. rmsd 3.11128e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 25830999 vol min/aver 0.348! load imb.: force 10.2% pme mesh/force 1.070 Step Time 25831000 51662.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45705e+03 2.40551e+04 1.80187e+04 1.80806e+02 3.44702e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57860e+04 -2.96952e+03 -2.58709e+05 5.81561e+02 -1.45152e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47560e+04 -9.03962e+04 8.96678e+05 2.93085e+02 -2.66165e+02 Constr. rmsd 2.97313e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 25831999 vol min/aver 0.366! load imb.: force 8.8% pme mesh/force 1.052 Step Time 25832000 51664.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57775e+03 2.44103e+04 1.79108e+04 1.99576e+02 3.48658e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57257e+04 -2.60605e+03 -2.58568e+05 6.02654e+02 -1.44260e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58827e+04 -8.83777e+04 8.96869e+05 2.99116e+02 8.85914e+00 Constr. rmsd 2.97951e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 25832999 vol min/aver 0.334! load imb.: force 10.5% pme mesh/force 1.127 Step Time 25833000 51666.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60124e+03 2.42553e+04 1.78113e+04 1.95941e+02 3.35070e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57904e+04 -1.95011e+03 -2.59096e+05 6.28857e+02 -1.44412e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58876e+04 -8.85246e+04 8.96731e+05 2.99143e+02 -4.76954e+02 Constr. rmsd 3.10982e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25833999 vol min/aver 0.338! load imb.: force 9.4% pme mesh/force 1.079 Step Time 25834000 51668.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60051e+03 2.46546e+04 1.77602e+04 1.28486e+02 3.43449e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58088e+04 -2.73924e+03 -2.58139e+05 6.30169e+02 -1.43861e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56255e+04 -8.82358e+04 8.96900e+05 2.97740e+02 -5.20377e+01 Constr. rmsd 2.99739e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25834999 vol min/aver 0.329! load imb.: force 13.1% pme mesh/force 1.078 Step Time 25835000 51670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46499e+03 2.44938e+04 1.75586e+04 1.96150e+02 3.39672e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58292e+04 -2.56538e+03 -2.58916e+05 6.49983e+02 -1.44892e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42636e+04 -9.06287e+04 8.96843e+05 2.90450e+02 -1.07643e+02 Constr. rmsd 3.14064e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 25835999 vol min/aver 0.313! load imb.: force 12.2% pme mesh/force 1.121 Step Time 25836000 51672.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53927e+03 2.41156e+04 1.78022e+04 2.03139e+02 3.24074e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57132e+04 -2.02399e+03 -2.59520e+05 6.34342e+02 -1.45296e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42564e+04 -9.10392e+04 8.96889e+05 2.90411e+02 -8.39253e+01 Constr. rmsd 2.92472e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25836999 vol min/aver 0.323! load imb.: force 9.2% pme mesh/force 1.076 Step Time 25837000 51674.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39445e+03 2.43030e+04 1.79042e+04 1.62927e+02 3.39306e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58247e+04 -2.77429e+03 -2.58568e+05 5.81166e+02 -1.44779e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44702e+04 -9.03090e+04 8.96912e+05 2.91556e+02 5.40245e+02 Constr. rmsd 3.02996e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25837999 vol min/aver 0.347! load imb.: force 9.6% pme mesh/force 1.060 Step Time 25838000 51676.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42733e+03 2.43397e+04 1.77222e+04 1.74378e+02 3.42393e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59826e+04 -2.29156e+03 -2.59068e+05 6.27961e+02 -1.44661e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56966e+04 -8.89647e+04 8.96905e+05 2.98120e+02 1.16959e+00 Constr. rmsd 3.07499e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25838999 vol min/aver 0.364! load imb.: force 11.0% pme mesh/force 1.072 Step Time 25839000 51678.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44179e+03 2.42441e+04 1.77531e+04 1.91486e+02 3.33498e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60149e+04 -1.64675e+03 -2.59251e+05 6.47959e+02 -1.44269e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51004e+04 -8.91688e+04 8.96968e+05 2.94929e+02 2.71259e+01 Constr. rmsd 3.01232e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25839999 vol min/aver 0.356! load imb.: force 10.0% pme mesh/force 1.130 Step Time 25840000 51680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51098e+03 2.42053e+04 1.79428e+04 1.72625e+02 3.40615e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58157e+04 -2.71231e+03 -2.58729e+05 6.19628e+02 -1.44768e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51171e+04 -8.96512e+04 8.97070e+05 2.95019e+02 -4.18167e+02 Constr. rmsd 3.13189e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25840999 vol min/aver 0.337! load imb.: force 9.9% pme mesh/force 1.090 Step Time 25841000 51682.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42237e+03 2.45806e+04 1.78687e+04 1.99591e+02 3.42034e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60341e+04 -1.76824e+03 -2.58967e+05 6.57969e+02 -1.43552e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52234e+04 -8.83281e+04 8.97174e+05 2.95588e+02 5.74697e+01 Constr. rmsd 3.08526e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25841999 vol min/aver 0.317! load imb.: force 9.7% pme mesh/force 1.059 Step Time 25842000 51684.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40840e+03 2.42455e+04 1.78163e+04 2.11286e+02 3.49660e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60637e+04 -2.49653e+03 -2.58471e+05 5.93880e+02 -1.44132e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50736e+04 -8.90584e+04 8.97204e+05 2.94786e+02 6.68138e+02 Constr. rmsd 3.17557e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25842999 vol min/aver 0.317! load imb.: force 11.1% pme mesh/force 1.086 Step Time 25843000 51686.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47829e+03 2.43636e+04 1.77100e+04 1.81004e+02 3.43039e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62180e+04 -2.26645e+03 -2.59125e+05 5.87632e+02 -1.44423e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62334e+04 -8.81895e+04 8.97289e+05 3.00993e+02 1.72271e+02 Constr. rmsd 3.15723e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 25843999 vol min/aver 0.340! load imb.: force 11.6% pme mesh/force 1.088 Step Time 25844000 51688.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63000e+03 2.46279e+04 1.78420e+04 1.76750e+02 3.44647e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60725e+04 -2.63215e+03 -2.58457e+05 6.19930e+02 -1.43674e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53516e+04 -8.83219e+04 8.97225e+05 2.96274e+02 -2.89331e+02 Constr. rmsd 3.01636e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25844999 vol min/aver 0.340! load imb.: force 12.8% pme mesh/force 1.128 Step Time 25845000 51690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50660e+03 2.43308e+04 1.78410e+04 2.08994e+02 3.37177e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60376e+04 -2.27331e+03 -2.58780e+05 6.57440e+02 -1.44099e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56131e+04 -8.84858e+04 8.97138e+05 2.97673e+02 -1.01241e+02 Constr. rmsd 3.04009e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 25845999 vol min/aver 0.327! load imb.: force 14.0% pme mesh/force 1.069 Step Time 25846000 51692.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39062e+03 2.46193e+04 1.78997e+04 1.98491e+02 3.47204e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61392e+04 -2.78994e+03 -2.58271e+05 6.37359e+02 -1.43704e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60162e+04 -8.76877e+04 8.97210e+05 2.99831e+02 -1.53228e+02 Constr. rmsd 3.03506e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 25846999 vol min/aver 0.316! load imb.: force 13.1% pme mesh/force 1.080 Step Time 25847000 51694.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49321e+03 2.43292e+04 1.78727e+04 1.71793e+02 3.44565e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61620e+04 -2.27705e+03 -2.58299e+05 6.78746e+02 -1.43423e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50298e+04 -8.83929e+04 8.97227e+05 2.94551e+02 4.30552e+01 Constr. rmsd 3.16301e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25847999 vol min/aver 0.316! load imb.: force 12.1% pme mesh/force 1.099 Step Time 25848000 51696.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60421e+03 2.41978e+04 1.79894e+04 1.38351e+02 3.44279e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58977e+04 -2.16819e+03 -2.58724e+05 5.89547e+02 -1.44032e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53600e+04 -8.86720e+04 8.97256e+05 2.96319e+02 1.33497e+02 Constr. rmsd 3.05062e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 25848999 vol min/aver 0.316! load imb.: force 12.2% pme mesh/force 1.053 Step Time 25849000 51698.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38114e+03 2.42396e+04 1.77434e+04 1.95384e+02 3.34596e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62322e+04 -1.74422e+03 -2.58771e+05 6.60313e+02 -1.43717e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50780e+04 -8.86387e+04 8.97340e+05 2.94809e+02 2.57357e+02 Constr. rmsd 2.95149e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25849999 vol min/aver 0.323! load imb.: force 11.2% pme mesh/force 1.140 Step Time 25850000 51700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56615e+03 2.42099e+04 1.79926e+04 1.62812e+02 3.46357e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61857e+04 -2.29182e+03 -2.58716e+05 6.68097e+02 -1.43759e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57390e+04 -8.80199e+04 8.97314e+05 2.98347e+02 6.64331e+01 Constr. rmsd 3.03461e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25850999 vol min/aver 0.333! load imb.: force 11.1% pme mesh/force 1.084 Step Time 25851000 51702.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53161e+03 2.41663e+04 1.79359e+04 1.52548e+02 3.45283e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60050e+04 -2.57834e+03 -2.58485e+05 5.99567e+02 -1.44220e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52573e+04 -8.89623e+04 8.97328e+05 2.95769e+02 1.95106e+02 Constr. rmsd 3.03048e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25851999 vol min/aver 0.318! load imb.: force 11.9% pme mesh/force 1.075 Step Time 25852000 51704.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46580e+03 2.42956e+04 1.79831e+04 1.70426e+02 3.45907e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60157e+04 -2.55258e+03 -2.58497e+05 6.34584e+02 -1.44025e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50077e+04 -8.90174e+04 8.97287e+05 2.94433e+02 -3.15538e+01 Constr. rmsd 3.03563e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25852999 vol min/aver 0.354! load imb.: force 11.0% pme mesh/force 1.084 Step Time 25853000 51706.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31794e+03 2.46187e+04 1.77577e+04 1.85646e+02 3.43185e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59971e+04 -2.10783e+03 -2.59488e+05 6.35441e+02 -1.44651e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45715e+04 -9.00798e+04 8.97490e+05 2.92098e+02 2.40410e+02 Constr. rmsd 2.95102e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25853999 vol min/aver 0.361! load imb.: force 9.8% pme mesh/force 1.096 Step Time 25854000 51708.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62694e+03 2.44048e+04 1.80723e+04 1.79239e+02 3.41326e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61745e+04 -2.07790e+03 -2.59860e+05 6.42243e+02 -1.44425e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52080e+04 -8.92169e+04 8.97619e+05 2.95505e+02 -1.09757e+01 Constr. rmsd 2.99113e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25854999 vol min/aver 0.367! load imb.: force 24.0% pme mesh/force 1.001 Step Time 25855000 51710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49904e+03 2.44942e+04 1.78946e+04 1.85137e+02 3.33733e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62783e+04 -2.10712e+03 -2.59130e+05 6.10320e+02 -1.43938e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46007e+04 -8.93369e+04 8.97583e+05 2.92254e+02 -9.16680e+01 Constr. rmsd 3.03881e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25855999 vol min/aver 0.376! load imb.: force 11.9% pme mesh/force 1.111 Step Time 25856000 51712.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54280e+03 2.43991e+04 1.79073e+04 1.79126e+02 3.47097e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62495e+04 -2.07709e+03 -2.59766e+05 6.38936e+02 -1.44456e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48533e+04 -8.96022e+04 8.97529e+05 2.93607e+02 -6.08377e+02 Constr. rmsd 3.00382e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25856999 vol min/aver 0.353! load imb.: force 9.4% pme mesh/force 1.119 Step Time 25857000 51714.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48788e+03 2.42046e+04 1.77801e+04 1.76449e+02 3.37309e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62005e+04 -2.38676e+03 -2.59225e+05 6.36003e+02 -1.44753e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55127e+04 -8.92401e+04 8.97477e+05 2.97136e+02 -5.48603e+01 Constr. rmsd 2.96753e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25857999 vol min/aver 0.328! load imb.: force 11.6% pme mesh/force 1.096 Step Time 25858000 51716.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45067e+03 2.46040e+04 1.79251e+04 1.88405e+02 3.40766e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63341e+04 -1.91875e+03 -2.59610e+05 6.56211e+02 -1.43963e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48064e+04 -8.91566e+04 8.97510e+05 2.93355e+02 1.07893e+02 Constr. rmsd 2.98205e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25858999 vol min/aver 0.310! load imb.: force 10.4% pme mesh/force 1.128 Step Time 25859000 51718.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53541e+03 2.43499e+04 1.76936e+04 1.74163e+02 3.48909e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63422e+04 -2.26155e+03 -2.59214e+05 6.39078e+02 -1.44252e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53956e+04 -8.88564e+04 8.97733e+05 2.96509e+02 -6.66834e+01 Constr. rmsd 3.05476e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25859999 vol min/aver 0.333! load imb.: force 9.6% pme mesh/force 1.071 Step Time 25860000 51720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64268e+03 2.46821e+04 1.78178e+04 1.62132e+02 3.38239e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62718e+04 -2.48341e+03 -2.58746e+05 6.39529e+02 -1.43631e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54202e+04 -8.82111e+04 8.97722e+05 2.96641e+02 -4.22047e+02 Constr. rmsd 2.99261e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25860999 vol min/aver 0.341! load imb.: force 11.2% pme mesh/force 1.064 Step Time 25861000 51722.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45490e+03 2.44063e+04 1.78878e+04 1.77740e+02 3.35988e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64030e+04 -2.24429e+03 -2.58748e+05 6.69799e+02 -1.43633e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52028e+04 -8.84303e+04 8.97718e+05 2.95477e+02 -1.09210e+02 Constr. rmsd 3.01901e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25861999 vol min/aver 0.353! load imb.: force 10.9% pme mesh/force 1.123 Step Time 25862000 51724.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49036e+03 2.44776e+04 1.80232e+04 1.71034e+02 3.45414e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62409e+04 -1.91029e+03 -2.59213e+05 6.16156e+02 -1.43650e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46825e+04 -8.89677e+04 8.97872e+05 2.92692e+02 3.29379e+02 Constr. rmsd 3.03508e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25862999 vol min/aver 0.335! load imb.: force 15.1% pme mesh/force 1.140 Step Time 25863000 51726.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68505e+03 2.41864e+04 1.81098e+04 2.03368e+02 3.39744e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62832e+04 -2.19045e+03 -2.58913e+05 6.33117e+02 -1.43605e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60060e+04 -8.75993e+04 8.97807e+05 2.99776e+02 -4.20272e+01 Constr. rmsd 3.15302e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25863999 vol min/aver 0.324! load imb.: force 12.1% pme mesh/force 1.119 Step Time 25864000 51728.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48125e+03 2.45451e+04 1.79701e+04 1.78494e+02 3.35108e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60173e+04 -1.76628e+03 -2.59354e+05 6.10139e+02 -1.43967e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56529e+04 -8.83139e+04 8.97851e+05 2.97886e+02 -2.59559e+01 Constr. rmsd 3.05599e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25864999 vol min/aver 0.358! load imb.: force 9.2% pme mesh/force 1.104 Step Time 25865000 51730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46966e+03 2.44487e+04 1.79279e+04 1.92431e+02 3.46923e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62435e+04 -1.87730e+03 -2.58976e+05 6.45573e+02 -1.43456e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50170e+04 -8.84389e+04 8.97854e+05 2.94483e+02 1.35121e+02 Constr. rmsd 3.04050e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25865999 vol min/aver 0.340! load imb.: force 11.0% pme mesh/force 1.079 Step Time 25866000 51732.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56037e+03 2.44968e+04 1.79049e+04 2.03564e+02 3.25756e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59588e+04 -1.75570e+03 -2.59967e+05 6.25921e+02 -1.44715e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47530e+04 -8.99616e+04 8.97891e+05 2.93070e+02 2.21834e+01 Constr. rmsd 3.06001e-06 DD step 25866999 vol min/aver 0.326 load imb.: force 14.1% pme mesh/force 1.110 Step Time 25867000 51734.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48702e+03 2.41869e+04 1.80375e+04 1.85382e+02 3.38550e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61883e+04 -2.18627e+03 -2.59429e+05 6.11551e+02 -1.44533e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49305e+04 -8.96027e+04 8.97855e+05 2.94020e+02 1.93273e+02 Constr. rmsd 3.12845e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 25867999 vol min/aver 0.295! load imb.: force 11.9% pme mesh/force 1.119 Step Time 25868000 51736.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48438e+03 2.37971e+04 1.78740e+04 1.88751e+02 3.47643e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61791e+04 -2.29733e+03 -2.59095e+05 6.04904e+02 -1.44788e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51539e+04 -8.96336e+04 8.97853e+05 2.95215e+02 5.48887e+01 Constr. rmsd 2.99677e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25868999 vol min/aver 0.318! load imb.: force 7.4% pme mesh/force 1.115 Step Time 25869000 51738.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37417e+03 2.41091e+04 1.79407e+04 1.78387e+02 3.38913e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61404e+04 -1.84360e+03 -2.59713e+05 6.04750e+02 -1.44820e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54502e+04 -8.93698e+04 8.98115e+05 2.96801e+02 2.05272e+01 Constr. rmsd 3.01479e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 25869999 vol min/aver 0.310! load imb.: force 8.8% pme mesh/force 1.087 Step Time 25870000 51740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65207e+03 2.46952e+04 1.78317e+04 2.09921e+02 3.42501e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61341e+04 -2.07737e+03 -2.59007e+05 6.25678e+02 -1.43510e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59972e+04 -8.75131e+04 8.98095e+05 2.99729e+02 1.12025e+02 Constr. rmsd 2.98861e-06 DD step 25870999 vol min/aver 0.310 load imb.: force 10.0% pme mesh/force 1.067 Step Time 25871000 51742.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53469e+03 2.43891e+04 1.80157e+04 1.90698e+02 3.50307e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63408e+04 -2.56660e+03 -2.58601e+05 6.16602e+02 -1.43576e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54475e+04 -8.81289e+04 8.98040e+05 2.96787e+02 -4.32530e+02 Constr. rmsd 3.14520e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25871999 vol min/aver 0.312! load imb.: force 9.2% pme mesh/force 1.093 Step Time 25872000 51744.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47985e+03 2.43363e+04 1.78476e+04 2.08038e+02 3.49964e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61711e+04 -2.34652e+03 -2.58375e+05 6.24949e+02 -1.43554e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51193e+04 -8.84350e+04 8.98186e+05 2.95030e+02 1.91798e+02 Constr. rmsd 3.07125e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25872999 vol min/aver 0.291! load imb.: force 12.9% pme mesh/force 1.131 Step Time 25873000 51746.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43846e+03 2.42601e+04 1.79010e+04 2.12822e+02 3.46593e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63451e+04 -1.74714e+03 -2.59094e+05 6.01500e+02 -1.43616e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51563e+04 -8.84599e+04 8.98174e+05 2.95228e+02 7.51573e+02 Constr. rmsd 3.00181e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 25873999 vol min/aver 0.254! load imb.: force 9.0% pme mesh/force 1.083 Step Time 25874000 51748.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41750e+03 2.44427e+04 1.77882e+04 2.04139e+02 3.41147e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62198e+04 -1.47785e+03 -2.59527e+05 6.01258e+02 -1.43920e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55087e+04 -8.84115e+04 8.98184e+05 2.97114e+02 1.22418e+02 Constr. rmsd 3.14295e-06 DD step 25874999 vol min/aver 0.254 load imb.: force 7.3% pme mesh/force 1.167 Step Time 25875000 51750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62410e+03 2.42821e+04 1.78521e+04 1.70537e+02 3.47407e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62267e+04 -2.57450e+03 -2.57842e+05 6.10705e+02 -1.43176e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56567e+04 -8.75195e+04 8.98468e+05 2.97906e+02 -3.43291e+02 Constr. rmsd 2.98808e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 25875999 vol min/aver 0.265! load imb.: force 9.1% pme mesh/force 1.105 Step Time 25876000 51752.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46226e+03 2.40295e+04 1.80016e+04 1.67663e+02 3.62994e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64833e+04 -2.15125e+03 -2.59390e+05 6.44111e+02 -1.44123e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58034e+04 -8.83196e+04 8.98432e+05 2.98692e+02 -2.08603e+01 Constr. rmsd 3.07827e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25876999 vol min/aver 0.281! load imb.: force 9.2% pme mesh/force 1.096 Step Time 25877000 51754.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55619e+03 2.44103e+04 1.80889e+04 2.01812e+02 3.30440e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61804e+04 -2.66292e+03 -2.58558e+05 6.49721e+02 -1.43829e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58832e+04 -8.79462e+04 8.98316e+05 2.99119e+02 -6.64347e+02 Constr. rmsd 3.10145e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25877999 vol min/aver 0.276! load imb.: force 11.0% pme mesh/force 1.127 Step Time 25878000 51756.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50737e+03 2.42077e+04 1.80301e+04 2.12215e+02 3.37836e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63281e+04 -2.45720e+03 -2.58620e+05 6.07823e+02 -1.43805e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58287e+04 -8.79763e+04 8.98378e+05 2.98828e+02 -1.14275e+02 Constr. rmsd 3.09862e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25878999 vol min/aver 0.277! load imb.: force 11.0% pme mesh/force 1.097 Step Time 25879000 51758.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50580e+03 2.42052e+04 1.77640e+04 1.89474e+02 3.46824e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62148e+04 -1.98389e+03 -2.58842e+05 6.18724e+02 -1.43860e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57756e+04 -8.80840e+04 8.98486e+05 2.98543e+02 4.07712e+02 Constr. rmsd 3.09738e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 25879999 vol min/aver 0.283! load imb.: force 9.8% pme mesh/force 1.131 Step Time 25880000 51760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61188e+03 2.41992e+04 1.78100e+04 2.34220e+02 3.34347e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61504e+04 -2.08252e+03 -2.58748e+05 5.80061e+02 -1.43901e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53049e+04 -8.85960e+04 8.98510e+05 2.96023e+02 -4.28937e+02 Constr. rmsd 3.00077e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 25880999 vol min/aver 0.282! load imb.: force 9.9% pme mesh/force 1.076 Step Time 25881000 51762.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47391e+03 2.44588e+04 1.80179e+04 2.11062e+02 3.39267e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61048e+04 -2.05969e+03 -2.59245e+05 6.01708e+02 -1.44044e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53483e+04 -8.86959e+04 8.98661e+05 2.96256e+02 -6.79167e+01 Constr. rmsd 3.05579e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25881999 vol min/aver 0.289! load imb.: force 10.9% pme mesh/force 1.104 Step Time 25882000 51764.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57095e+03 2.43333e+04 1.79378e+04 1.82058e+02 3.45106e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62279e+04 -2.45411e+03 -2.58784e+05 6.19532e+02 -1.43915e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58896e+04 -8.80254e+04 8.98669e+05 2.99153e+02 1.67562e+02 Constr. rmsd 3.14448e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25882999 vol min/aver 0.305! load imb.: force 9.6% pme mesh/force 1.062 Step Time 25883000 51766.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45424e+03 2.41395e+04 1.79560e+04 2.10111e+02 3.50781e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62259e+04 -1.79263e+03 -2.59498e+05 6.19041e+02 -1.44178e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56949e+04 -8.84830e+04 8.98899e+05 2.98111e+02 3.43796e+02 Constr. rmsd 2.90471e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 25883999 vol min/aver 0.324! load imb.: force 12.1% pme mesh/force 1.077 Step Time 25884000 51768.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25611e+03 2.48967e+04 1.78593e+04 1.95031e+02 3.39386e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61445e+04 -2.14340e+03 -2.59132e+05 6.23507e+02 -1.43906e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52678e+04 -8.86384e+04 8.98843e+05 2.95825e+02 4.65140e+02 Constr. rmsd 3.10578e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25884999 vol min/aver 0.297! load imb.: force 14.1% pme mesh/force 1.035 Step Time 25885000 51770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56697e+03 2.46794e+04 1.80594e+04 1.77455e+02 3.41501e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60415e+04 -2.38793e+03 -2.58479e+05 6.14678e+02 -1.43313e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47652e+04 -8.85475e+04 8.98815e+05 2.93135e+02 -6.10777e+01 Constr. rmsd 3.01588e-06 DD step 25885999 vol min/aver 0.301 load imb.: force 26.6% pme mesh/force 1.006 Step Time 25886000 51772.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38582e+03 2.45406e+04 1.80416e+04 1.90470e+02 3.39942e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59713e+04 -1.58054e+03 -2.59833e+05 6.37199e+02 -1.44247e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59313e+04 -8.83162e+04 8.98983e+05 2.99376e+02 5.32984e+02 Constr. rmsd 2.99639e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25886999 vol min/aver 0.289! load imb.: force 12.5% pme mesh/force 1.069 Step Time 25887000 51774.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52754e+03 2.45534e+04 1.80176e+04 1.77638e+02 3.43322e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63365e+04 -2.12138e+03 -2.58701e+05 6.79441e+02 -1.43097e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62871e+04 -8.68100e+04 8.98878e+05 3.01281e+02 -3.85868e+01 Constr. rmsd 3.02705e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25887999 vol min/aver 0.276! load imb.: force 11.6% pme mesh/force 1.151 Step Time 25888000 51776.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53812e+03 2.44582e+04 1.79176e+04 1.92496e+02 3.44716e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61174e+04 -2.13497e+03 -2.58732e+05 6.25548e+02 -1.43570e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54280e+04 -8.81421e+04 8.98920e+05 2.96683e+02 -1.29818e+02 Constr. rmsd 3.16625e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25888999 vol min/aver 0.304! load imb.: force 11.1% pme mesh/force 1.099 Step Time 25889000 51778.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57650e+03 2.41567e+04 1.78800e+04 1.93600e+02 3.42994e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64432e+04 -2.91469e+03 -2.58196e+05 6.67186e+02 -1.43763e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56719e+04 -8.80916e+04 8.98962e+05 2.97988e+02 1.99965e+02 Constr. rmsd 3.15260e-06 DD step 25889999 vol min/aver 0.337 load imb.: force 15.7% pme mesh/force 1.109 Step Time 25890000 51780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42115e+03 2.47753e+04 1.79099e+04 1.69665e+02 3.37218e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60093e+04 -2.48435e+03 -2.58045e+05 6.38487e+02 -1.43233e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46525e+04 -8.85804e+04 8.98913e+05 2.92532e+02 -2.82098e+02 Constr. rmsd 2.99566e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25890999 vol min/aver 0.352! load imb.: force 9.7% pme mesh/force 1.053 Step Time 25891000 51782.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47990e+03 2.44704e+04 1.80332e+04 2.05088e+02 3.47737e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60192e+04 -3.06276e+03 -2.57434e+05 5.95748e+02 -1.43216e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58028e+04 -8.74135e+04 8.99029e+05 2.98689e+02 9.18129e+01 Constr. rmsd 3.03631e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25891999 vol min/aver 0.334! load imb.: force 10.6% pme mesh/force 1.071 Step Time 25892000 51784.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48102e+03 2.44594e+04 1.81122e+04 1.57693e+02 3.47342e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61442e+04 -2.87653e+03 -2.57585e+05 6.35495e+02 -1.42998e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55637e+04 -8.74347e+04 8.99096e+05 2.97409e+02 -2.53710e+02 Constr. rmsd 3.11747e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25892999 vol min/aver 0.338! load imb.: force 10.5% pme mesh/force 1.072 Step Time 25893000 51786.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35974e+03 2.45321e+04 1.78658e+04 1.92117e+02 3.45233e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61508e+04 -2.68801e+03 -2.58284e+05 6.00113e+02 -1.43819e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51818e+04 -8.86376e+04 8.99055e+05 2.95365e+02 -4.10175e+02 Constr. rmsd 3.03692e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25893999 vol min/aver 0.338! load imb.: force 10.3% pme mesh/force 1.058 Step Time 25894000 51788.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41890e+03 2.44916e+04 1.77544e+04 1.83410e+02 3.32724e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60632e+04 -2.59533e+03 -2.57945e+05 6.39095e+02 -1.43663e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56871e+04 -8.79757e+04 8.99008e+05 2.98070e+02 -1.41746e+01 Constr. rmsd 2.99804e-06 DD step 25894999 vol min/aver 0.341 load imb.: force 9.1% pme mesh/force 1.052 Step Time 25895000 51790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48453e+03 2.43387e+04 1.78480e+04 1.82566e+02 3.41215e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62315e+04 -2.65845e+03 -2.58430e+05 6.49260e+02 -1.43942e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48487e+04 -8.90935e+04 8.99149e+05 2.93582e+02 1.25110e+01 Constr. rmsd 2.97163e-06 DD step 25895999 vol min/aver 0.330 load imb.: force 10.7% pme mesh/force 1.084 Step Time 25896000 51792.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53210e+03 2.42525e+04 1.78556e+04 1.77829e+02 3.44206e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63736e+04 -2.12786e+03 -2.59702e+05 6.20038e+02 -1.44576e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51290e+04 -8.94470e+04 8.99401e+05 2.95082e+02 7.61524e+00 Constr. rmsd 3.07399e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25896999 vol min/aver 0.342! load imb.: force 13.3% pme mesh/force 1.070 Step Time 25897000 51794.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68484e+03 2.42263e+04 1.80156e+04 1.52830e+02 3.44743e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62978e+04 -2.39247e+03 -2.58894e+05 6.63934e+02 -1.43798e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55744e+04 -8.82235e+04 8.99495e+05 2.97466e+02 -4.05678e+01 Constr. rmsd 3.16069e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25897999 vol min/aver 0.332! load imb.: force 14.6% pme mesh/force 1.050 Step Time 25898000 51796.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61802e+03 2.43075e+04 1.78648e+04 1.89606e+02 3.23624e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61133e+04 -2.01845e+03 -2.59717e+05 6.21613e+02 -1.44784e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46737e+04 -9.01107e+04 8.99622e+05 2.92645e+02 2.30150e+02 Constr. rmsd 3.06183e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25898999 vol min/aver 0.333! load imb.: force 10.7% pme mesh/force 1.065 Step Time 25899000 51798.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63347e+03 2.42722e+04 1.78215e+04 1.56020e+02 3.37071e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62675e+04 -2.39171e+03 -2.59778e+05 5.80078e+02 -1.45068e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49190e+04 -9.01490e+04 8.99575e+05 2.93958e+02 -7.70701e+00 Constr. rmsd 2.81224e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25899999 vol min/aver 0.345! load imb.: force 11.3% pme mesh/force 1.040 Step Time 25900000 51800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38909e+03 2.40253e+04 1.77858e+04 1.68174e+02 3.40841e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63907e+04 -2.68786e+03 -2.59515e+05 6.04106e+02 -1.45432e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53352e+04 -9.00964e+04 8.99604e+05 2.96186e+02 -3.67955e+02 Constr. rmsd 2.86506e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25900999 vol min/aver 0.332! load imb.: force 11.8% pme mesh/force 1.062 Step Time 25901000 51802.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48636e+03 2.40420e+04 1.79788e+04 2.07815e+02 3.48444e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63453e+04 -2.37597e+03 -2.58948e+05 5.97276e+02 -1.44182e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54558e+04 -8.87259e+04 8.99428e+05 2.96831e+02 7.68436e+00 Constr. rmsd 3.10351e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25901999 vol min/aver 0.322! load imb.: force 9.3% pme mesh/force 1.075 Step Time 25902000 51804.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50144e+03 2.45799e+04 1.78693e+04 1.66529e+02 3.33863e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60044e+04 -2.31378e+03 -2.58687e+05 6.23337e+02 -1.43917e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55205e+04 -8.83966e+04 8.99510e+05 2.97177e+02 -2.04999e+02 Constr. rmsd 3.08649e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25902999 vol min/aver 0.338! load imb.: force 10.9% pme mesh/force 1.075 Step Time 25903000 51806.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53378e+03 2.42008e+04 1.77724e+04 1.82509e+02 3.43551e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60116e+04 -1.99709e+03 -2.59295e+05 6.19010e+02 -1.44537e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52621e+04 -8.92745e+04 8.99542e+05 2.95795e+02 -1.71001e+02 Constr. rmsd 2.91942e-06 DD step 25903999 vol min/aver 0.319 load imb.: force 10.4% pme mesh/force 1.043 Step Time 25904000 51808.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38699e+03 2.41427e+04 1.77715e+04 1.63916e+02 3.53335e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63957e+04 -2.70163e+03 -2.58816e+05 6.22077e+02 -1.44501e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46342e+04 -8.98671e+04 8.99612e+05 2.92434e+02 2.13191e+02 Constr. rmsd 2.94005e-06 DD step 25904999 vol min/aver 0.348 load imb.: force 9.3% pme mesh/force 1.088 Step Time 25905000 51810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35762e+03 2.45152e+04 1.78689e+04 2.22805e+02 3.35482e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62275e+04 -1.69842e+03 -2.59267e+05 6.44141e+02 -1.43774e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54974e+04 -8.82766e+04 8.99537e+05 2.97054e+02 -2.48574e+02 Constr. rmsd 3.01248e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25905999 vol min/aver 0.338! load imb.: force 10.1% pme mesh/force 1.086 Step Time 25906000 51812.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42892e+03 2.40557e+04 1.77478e+04 1.88381e+02 3.44979e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63860e+04 -1.92486e+03 -2.59718e+05 6.13696e+02 -1.44773e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49596e+04 -8.98131e+04 8.99591e+05 2.94175e+02 4.12753e+02 Constr. rmsd 2.96163e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25906999 vol min/aver 0.333! load imb.: force 10.0% pme mesh/force 1.053 Step Time 25907000 51814.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61705e+03 2.39513e+04 1.77975e+04 2.03951e+02 3.29236e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61018e+04 -2.12039e+03 -2.59705e+05 6.29898e+02 -1.45232e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45384e+04 -9.06935e+04 8.99674e+05 2.91921e+02 1.09129e+02 Constr. rmsd 2.97906e-06 DD step 25907999 vol min/aver 0.338 load imb.: force 12.4% pme mesh/force 1.100 Step Time 25908000 51816.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41975e+03 2.43861e+04 1.80022e+04 1.84724e+02 3.38672e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61308e+04 -1.84619e+03 -2.60024e+05 6.20504e+02 -1.44739e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54043e+04 -8.93346e+04 8.99790e+05 2.96556e+02 1.19615e+02 Constr. rmsd 3.06143e-06 DD step 25908999 vol min/aver 0.334 load imb.: force 9.9% pme mesh/force 1.106 Step Time 25909000 51818.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63948e+03 2.42915e+04 1.80984e+04 1.70757e+02 3.36500e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61602e+04 -2.73030e+03 -2.58494e+05 6.69264e+02 -1.43830e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54959e+04 -8.83340e+04 8.99725e+05 2.97046e+02 -4.26164e+02 Constr. rmsd 3.07957e-06 DD step 25909999 vol min/aver 0.328 load imb.: force 11.1% pme mesh/force 1.096 Step Time 25910000 51820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34917e+03 2.43905e+04 1.79183e+04 2.33877e+02 3.45545e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61454e+04 -2.30257e+03 -2.58725e+05 6.11216e+02 -1.43924e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49510e+04 -8.89727e+04 8.99800e+05 2.94129e+02 6.11948e+01 Constr. rmsd 3.05943e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25910999 vol min/aver 0.331! load imb.: force 10.3% pme mesh/force 1.080 Step Time 25911000 51822.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50984e+03 2.44008e+04 1.79815e+04 2.09737e+02 3.44325e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58078e+04 -3.33107e+03 -2.56901e+05 6.53853e+02 -1.43225e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56856e+04 -8.75398e+04 8.99733e+05 2.98061e+02 -4.53899e+02 Constr. rmsd 2.98094e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 25911999 vol min/aver 0.315! load imb.: force 16.5% pme mesh/force 1.085 Step Time 25912000 51824.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52508e+03 2.41927e+04 1.78206e+04 1.86337e+02 3.46052e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61687e+04 -1.94089e+03 -2.59471e+05 6.27581e+02 -1.44430e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53035e+04 -8.91266e+04 8.99846e+05 2.96016e+02 1.15538e+02 Constr. rmsd 2.97616e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25912999 vol min/aver 0.295! load imb.: force 10.2% pme mesh/force 1.070 Step Time 25913000 51826.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41397e+03 2.40439e+04 1.78250e+04 1.97460e+02 3.56879e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60329e+04 -2.65136e+03 -2.58646e+05 6.19554e+02 -1.44596e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57194e+04 -8.88761e+04 8.99953e+05 2.98242e+02 6.87111e+02 Constr. rmsd 3.16593e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25913999 vol min/aver 0.328! load imb.: force 15.8% pme mesh/force 1.075 Step Time 25914000 51828.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49762e+03 2.42496e+04 1.78911e+04 1.67341e+02 3.40032e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61350e+04 -1.45484e+03 -2.60030e+05 6.01506e+02 -1.44543e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49950e+04 -8.95477e+04 8.99949e+05 2.94365e+02 -1.39185e+02 Constr. rmsd 2.96452e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 25914999 vol min/aver 0.357! load imb.: force 11.5% pme mesh/force 1.061 Step Time 25915000 51830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37898e+03 2.43953e+04 1.76273e+04 1.78013e+02 3.46896e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59872e+04 -2.22191e+03 -2.59229e+05 6.07516e+02 -1.44808e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53470e+04 -8.94610e+04 8.99931e+05 2.96249e+02 2.17086e+02 Constr. rmsd 3.04212e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 25915999 vol min/aver 0.340! load imb.: force 9.7% pme mesh/force 1.064 Step Time 25916000 51832.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43824e+03 2.42509e+04 1.77274e+04 1.84394e+02 3.41037e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61205e+04 -1.87281e+03 -2.59825e+05 6.38988e+02 -1.44927e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52211e+04 -8.97062e+04 9.00079e+05 2.95575e+02 2.88539e+02 Constr. rmsd 3.03042e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 25916999 vol min/aver 0.326! load imb.: force 11.9% pme mesh/force 1.105 Step Time 25917000 51834.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53125e+03 2.45909e+04 1.77884e+04 1.54183e+02 3.35465e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58639e+04 -2.08721e+03 -2.58795e+05 6.14331e+02 -1.43985e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59974e+04 -8.79872e+04 9.00130e+05 2.99730e+02 5.63908e+01 Constr. rmsd 3.10243e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25917999 vol min/aver 0.336! load imb.: force 10.9% pme mesh/force 1.061 Step Time 25918000 51836.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60796e+03 2.42134e+04 1.77815e+04 2.09352e+02 3.27954e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59517e+04 -1.91242e+03 -2.59656e+05 6.04142e+02 -1.44920e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54865e+04 -8.94339e+04 9.00146e+05 2.96996e+02 1.31452e+02 Constr. rmsd 3.14068e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25918999 vol min/aver 0.343! load imb.: force 15.0% pme mesh/force 1.058 Step Time 25919000 51838.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23337e+03 2.40167e+04 1.78409e+04 2.05362e+02 3.32002e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58684e+04 -2.52260e+03 -2.58978e+05 6.02650e+02 -1.45413e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52742e+04 -9.01392e+04 9.00081e+05 2.95859e+02 2.69869e+02 Constr. rmsd 3.07216e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25919999 vol min/aver 0.331! load imb.: force 11.0% pme mesh/force 1.075 Step Time 25920000 51840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43197e+03 2.39839e+04 1.77700e+04 2.38265e+02 3.42511e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61752e+04 -1.99520e+03 -2.59816e+05 5.86569e+02 -1.45200e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55955e+04 -8.96044e+04 9.00193e+05 2.97579e+02 4.82532e+02 Constr. rmsd 3.01656e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25920999 vol min/aver 0.345! load imb.: force 8.3% pme mesh/force 1.068 Step Time 25921000 51842.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48651e+03 2.43090e+04 1.80028e+04 1.78171e+02 3.43091e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60584e+04 -2.12988e+03 -2.58869e+05 5.96906e+02 -1.43937e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50182e+04 -8.89185e+04 9.00156e+05 2.94489e+02 8.40841e+01 Constr. rmsd 2.94073e-06 DD step 25921999 vol min/aver 0.315 load imb.: force 11.7% pme mesh/force 1.036 Step Time 25922000 51844.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55087e+03 2.45371e+04 1.78629e+04 1.75661e+02 3.31840e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60024e+04 -2.26956e+03 -2.58622e+05 6.62538e+02 -1.43781e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59116e+04 -8.78696e+04 9.00227e+05 2.99271e+02 1.05767e+02 Constr. rmsd 3.09652e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25922999 vol min/aver 0.304! load imb.: force 10.1% pme mesh/force 1.081 Step Time 25923000 51846.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39773e+03 2.45986e+04 1.79555e+04 1.67938e+02 3.38780e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61579e+04 -2.86349e+03 -2.58576e+05 6.48104e+02 -1.44125e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54105e+04 -8.87150e+04 9.00342e+05 2.96589e+02 -5.11547e+02 Constr. rmsd 2.86846e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25923999 vol min/aver 0.299! load imb.: force 9.9% pme mesh/force 1.074 Step Time 25924000 51848.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61944e+03 2.41953e+04 1.77792e+04 1.75132e+02 3.49962e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60211e+04 -2.67452e+03 -2.58265e+05 6.15338e+02 -1.44034e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58041e+04 -8.82302e+04 9.00287e+05 2.98695e+02 -2.52812e+02 Constr. rmsd 3.09270e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25924999 vol min/aver 0.318! load imb.: force 18.7% pme mesh/force 1.079 Step Time 25925000 51850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50768e+03 2.43922e+04 1.79957e+04 2.19001e+02 3.45419e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62063e+04 -2.11757e+03 -2.58447e+05 6.45380e+02 -1.43144e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56776e+04 -8.74669e+04 9.00263e+05 2.98018e+02 9.53200e+01 Constr. rmsd 2.96850e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25925999 vol min/aver 0.295! load imb.: force 13.5% pme mesh/force 1.096 Step Time 25926000 51852.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53841e+03 2.43942e+04 1.77982e+04 1.81498e+02 3.37995e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63172e+04 -2.46984e+03 -2.58302e+05 6.24718e+02 -1.43537e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60901e+04 -8.74472e+04 9.00261e+05 3.00226e+02 -9.41650e-01 Constr. rmsd 3.07277e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25926999 vol min/aver 0.300! load imb.: force 9.4% pme mesh/force 1.083 Step Time 25927000 51854.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44479e+03 2.40338e+04 1.76970e+04 1.91285e+02 3.48022e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63311e+04 -2.52408e+03 -2.59206e+05 5.77158e+02 -1.44974e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52916e+04 -8.96828e+04 9.00571e+05 2.95952e+02 2.37970e+02 Constr. rmsd 3.07091e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25927999 vol min/aver 0.285! load imb.: force 8.5% pme mesh/force 1.033 Step Time 25928000 51856.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57732e+03 2.44143e+04 1.79041e+04 1.35711e+02 3.29340e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60984e+04 -2.73183e+03 -2.58872e+05 5.85769e+02 -1.44594e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59008e+04 -8.86937e+04 9.00561e+05 2.99213e+02 1.03542e+01 Constr. rmsd 2.99468e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25928999 vol min/aver 0.302! load imb.: force 11.9% pme mesh/force 1.085 Step Time 25929000 51858.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48592e+03 2.44134e+04 1.79455e+04 1.59681e+02 3.37730e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60904e+04 -2.15795e+03 -2.58876e+05 5.83531e+02 -1.43978e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50561e+04 -8.89218e+04 9.00572e+05 2.94692e+02 1.62060e+02 Constr. rmsd 3.03983e-06 DD step 25929999 vol min/aver 0.308 load imb.: force 9.0% pme mesh/force 1.052 Step Time 25930000 51860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57721e+03 2.42583e+04 1.78600e+04 1.83499e+02 3.45017e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62939e+04 -1.69486e+03 -2.59445e+05 6.01488e+02 -1.43916e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50642e+04 -8.88516e+04 9.00636e+05 2.94735e+02 3.82042e+02 Constr. rmsd 2.99439e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25930999 vol min/aver 0.297! load imb.: force 12.1% pme mesh/force 1.053 Step Time 25931000 51862.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61752e+03 2.44203e+04 1.77855e+04 2.11977e+02 3.29576e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62928e+04 -2.27686e+03 -2.59630e+05 6.02330e+02 -1.44680e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54018e+04 -8.92785e+04 9.00666e+05 2.96543e+02 -3.80379e+02 Constr. rmsd 3.00958e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25931999 vol min/aver 0.301! load imb.: force 10.9% pme mesh/force 1.085 Step Time 25932000 51864.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62743e+03 2.42077e+04 1.77077e+04 2.12822e+02 3.46440e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65288e+04 -1.98020e+03 -2.59712e+05 6.23912e+02 -1.44319e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52922e+04 -8.90272e+04 9.00679e+05 2.95955e+02 -7.69070e+01 Constr. rmsd 2.88140e-06 DD step 25932999 vol min/aver 0.300 load imb.: force 11.7% pme mesh/force 1.049 Step Time 25933000 51866.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31258e+03 2.39505e+04 1.78745e+04 2.05236e+02 3.34882e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63800e+04 -2.41802e+03 -2.58918e+05 6.40026e+02 -1.44624e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49312e+04 -8.96931e+04 9.00579e+05 2.94023e+02 -5.72486e+01 Constr. rmsd 3.08403e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25933999 vol min/aver 0.326! load imb.: force 7.1% pme mesh/force 1.091 Step Time 25934000 51868.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36544e+03 2.45415e+04 1.79986e+04 2.01422e+02 3.31266e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61434e+04 -1.84487e+03 -2.59066e+05 5.95131e+02 -1.43752e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59425e+04 -8.78099e+04 9.00641e+05 2.99437e+02 -1.46348e+02 Constr. rmsd 3.09984e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25934999 vol min/aver 0.323! load imb.: force 10.6% pme mesh/force 1.082 Step Time 25935000 51870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62541e+03 2.45693e+04 1.77369e+04 1.66595e+02 3.31030e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62857e+04 -2.57213e+03 -2.58499e+05 6.31656e+02 -1.43746e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54263e+04 -8.83193e+04 9.00725e+05 2.96673e+02 -4.20475e+02 Constr. rmsd 3.07105e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25935999 vol min/aver 0.332! load imb.: force 9.9% pme mesh/force 1.098 Step Time 25936000 51872.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61649e+03 2.43809e+04 1.79662e+04 2.06374e+02 3.49050e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61195e+04 -2.84396e+03 -2.58834e+05 5.93480e+02 -1.44304e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45914e+04 -8.97127e+04 9.00729e+05 2.92205e+02 -2.13378e+02 Constr. rmsd 2.94256e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25936999 vol min/aver 0.350! load imb.: force 7.6% pme mesh/force 1.074 Step Time 25937000 51874.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49061e+03 2.42901e+04 1.76831e+04 1.80532e+02 3.45239e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65619e+04 -1.81814e+03 -2.59812e+05 6.09760e+02 -1.44361e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50872e+04 -8.92742e+04 9.00779e+05 2.94858e+02 4.01770e+02 Constr. rmsd 3.05536e-06 DD step 25937999 vol min/aver 0.343 load imb.: force 10.5% pme mesh/force 1.106 Step Time 25938000 51876.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31864e+03 2.45646e+04 1.78343e+04 2.09116e+02 3.41480e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63031e+04 -2.78351e+03 -2.58674e+05 5.97826e+02 -1.44215e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51418e+04 -8.90734e+04 9.00860e+05 2.95151e+02 -1.15914e+02 Constr. rmsd 2.94127e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25938999 vol min/aver 0.343! load imb.: force 13.0% pme mesh/force 1.129 Step Time 25939000 51878.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37367e+03 2.42993e+04 1.77820e+04 1.92208e+02 3.49796e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60284e+04 -2.33555e+03 -2.58760e+05 6.18809e+02 -1.44303e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47159e+04 -8.95876e+04 9.00828e+05 2.92871e+02 1.40521e+02 Constr. rmsd 3.02984e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 25939999 vol min/aver 0.329! load imb.: force 10.6% pme mesh/force 1.050 Step Time 25940000 51880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40929e+03 2.43564e+04 1.78753e+04 2.10951e+02 3.39520e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60366e+04 -2.51466e+03 -2.58777e+05 6.09429e+02 -1.44399e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49132e+04 -8.94858e+04 9.01032e+05 2.93927e+02 -1.88365e+02 Constr. rmsd 2.95204e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 25940999 vol min/aver 0.320! load imb.: force 9.7% pme mesh/force 1.091 Step Time 25941000 51882.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63828e+03 2.40713e+04 1.78762e+04 1.53510e+02 3.38236e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61430e+04 -2.22158e+03 -2.59947e+05 6.00787e+02 -1.45303e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53397e+04 -8.99638e+04 9.00956e+05 2.96210e+02 -5.59769e-01 Constr. rmsd 2.86396e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25941999 vol min/aver 0.310! load imb.: force 12.0% pme mesh/force 1.066 Step Time 25942000 51884.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50059e+03 2.42913e+04 1.79697e+04 1.80573e+02 3.37700e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59475e+04 -2.40564e+03 -2.58723e+05 5.78437e+02 -1.44284e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43190e+04 -8.99645e+04 9.00909e+05 2.90747e+02 -1.53612e+02 Constr. rmsd 2.89459e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25942999 vol min/aver 0.309! load imb.: force 11.5% pme mesh/force 1.090 Step Time 25943000 51886.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29589e+03 2.42706e+04 1.75792e+04 2.14231e+02 3.31434e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60326e+04 -2.65119e+03 -2.59219e+05 6.13964e+02 -1.45549e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45369e+04 -9.10121e+04 9.00983e+05 2.91913e+02 -5.41708e+02 Constr. rmsd 2.94096e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25943999 vol min/aver 0.310! load imb.: force 10.6% pme mesh/force 1.084 Step Time 25944000 51888.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41092e+03 2.43988e+04 1.75714e+04 2.03448e+02 3.31577e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59119e+04 -2.17100e+03 -2.59361e+05 6.09223e+02 -1.45111e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51113e+04 -8.99996e+04 9.01012e+05 2.94988e+02 -2.34777e+02 Constr. rmsd 2.93866e-06 DD step 25944999 vol min/aver 0.310 load imb.: force 13.6% pme mesh/force 1.041 Step Time 25945000 51890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48316e+03 2.47805e+04 1.78374e+04 1.79885e+02 3.39500e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59054e+04 -2.52346e+03 -2.59041e+05 5.83245e+02 -1.44400e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47921e+04 -8.96079e+04 9.01096e+05 2.93279e+02 -1.05839e+02 Constr. rmsd 3.04691e-06 DD step 25945999 vol min/aver 0.325 load imb.: force 9.7% pme mesh/force 1.111 Step Time 25946000 51892.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62120e+03 2.42771e+04 1.79237e+04 1.74404e+02 3.36462e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59142e+04 -2.16892e+03 -2.59529e+05 6.15309e+02 -1.44807e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53602e+04 -8.94469e+04 9.01213e+05 2.96320e+02 -5.59342e+01 Constr. rmsd 3.18510e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25946999 vol min/aver 0.312! load imb.: force 14.9% pme mesh/force 1.111 Step Time 25947000 51894.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46010e+03 2.44821e+04 1.79403e+04 1.68600e+02 3.46526e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61151e+04 -2.71650e+03 -2.58639e+05 5.70934e+02 -1.44153e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52693e+04 -8.88839e+04 9.01228e+05 2.95833e+02 -3.69878e+02 Constr. rmsd 3.03374e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25947999 vol min/aver 0.312! load imb.: force 12.3% pme mesh/force 1.063 Step Time 25948000 51896.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46650e+03 2.44604e+04 1.78848e+04 2.07473e+02 3.40242e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59047e+04 -2.21882e+03 -2.58744e+05 6.26582e+02 -1.44010e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57323e+04 -8.82777e+04 9.01191e+05 2.98311e+02 2.77186e+01 Constr. rmsd 3.19110e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 25948999 vol min/aver 0.323! load imb.: force 9.3% pme mesh/force 1.064 Step Time 25949000 51898.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49221e+03 2.44457e+04 1.79634e+04 1.69458e+02 3.48143e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60237e+04 -1.87012e+03 -2.59376e+05 6.34563e+02 -1.44036e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54762e+04 -8.85594e+04 9.01204e+05 2.96940e+02 3.51450e+02 Constr. rmsd 3.15827e-06 DD step 25949999 vol min/aver 0.307 load imb.: force 10.1% pme mesh/force 1.035 Step Time 25950000 51900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50265e+03 2.42261e+04 1.79214e+04 1.30219e+02 3.42836e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59769e+04 -2.51978e+03 -2.59046e+05 6.23808e+02 -1.44756e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46497e+04 -9.01063e+04 9.01387e+05 2.92516e+02 -2.63653e+02 Constr. rmsd 2.96502e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25950999 vol min/aver 0.325! load imb.: force 8.3% pme mesh/force 1.091 Step Time 25951000 51902.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63626e+03 2.43129e+04 1.76768e+04 2.12623e+02 3.40916e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60193e+04 -1.77340e+03 -2.59703e+05 5.82785e+02 -1.44627e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52795e+04 -8.93473e+04 9.01282e+05 2.95888e+02 8.99162e+01 Constr. rmsd 3.15737e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25951999 vol min/aver 0.332! load imb.: force 9.7% pme mesh/force 1.081 Step Time 25952000 51904.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60487e+03 2.43198e+04 1.78012e+04 1.84589e+02 3.36732e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60440e+04 -2.42962e+03 -2.59297e+05 6.51067e+02 -1.44754e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46757e+04 -9.00783e+04 9.01347e+05 2.92655e+02 -1.14633e+02 Constr. rmsd 2.90237e-06 DD step 25952999 vol min/aver 0.345 load imb.: force 10.5% pme mesh/force 1.053 Step Time 25953000 51906.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.74517e+03 2.43748e+04 1.77857e+04 2.01022e+02 3.33758e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60795e+04 -1.93214e+03 -2.59666e+05 5.50694e+02 -1.44524e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51275e+04 -8.93960e+04 9.01377e+05 2.95074e+02 4.59062e+02 Constr. rmsd 2.91761e-06 DD step 25953999 vol min/aver 0.360 load imb.: force 11.9% pme mesh/force 1.068 Step Time 25954000 51908.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67069e+03 2.45147e+04 1.79623e+04 1.86170e+02 3.46146e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59126e+04 -2.21050e+03 -2.58785e+05 6.09842e+02 -1.43677e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56623e+04 -8.80149e+04 9.01393e+05 2.97936e+02 2.43590e+01 Constr. rmsd 2.97615e-06 DD step 25954999 vol min/aver 0.339 load imb.: force 9.8% pme mesh/force 1.091 Step Time 25955000 51910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66018e+03 2.44473e+04 1.79891e+04 1.65382e+02 3.40040e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60489e+04 -2.58536e+03 -2.58688e+05 6.02203e+02 -1.43960e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46111e+04 -8.93492e+04 9.01548e+05 2.92310e+02 -4.16432e+02 Constr. rmsd 3.06054e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25955999 vol min/aver 0.326! load imb.: force 15.7% pme mesh/force 1.062 Step Time 25956000 51912.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57250e+03 2.44599e+04 1.79034e+04 1.69937e+02 3.43649e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60340e+04 -2.10581e+03 -2.58759e+05 6.29328e+02 -1.43659e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53551e+04 -8.83037e+04 9.01501e+05 2.96292e+02 5.01795e+02 Constr. rmsd 2.92390e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25956999 vol min/aver 0.336! load imb.: force 16.0% pme mesh/force 1.049 Step Time 25957000 51914.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40218e+03 2.46258e+04 1.79334e+04 1.72930e+02 3.42208e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59186e+04 -2.57363e+03 -2.58560e+05 6.21973e+02 -1.44037e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53459e+04 -8.86911e+04 9.01419e+05 2.96243e+02 -2.15308e+02 Constr. rmsd 2.99174e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 25957999 vol min/aver 0.334! load imb.: force 10.3% pme mesh/force 1.067 Step Time 25958000 51916.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57139e+03 2.44593e+04 1.79368e+04 1.73686e+02 3.50207e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62133e+04 -1.33824e+03 -2.59464e+05 5.82677e+02 -1.43363e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47303e+04 -8.86332e+04 9.01373e+05 2.92948e+02 4.29974e+02 Constr. rmsd 2.94898e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25958999 vol min/aver 0.355! load imb.: force 12.0% pme mesh/force 1.054 Step Time 25959000 51918.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45307e+03 2.43002e+04 1.78279e+04 1.82234e+02 3.40344e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62619e+04 -1.97609e+03 -2.59560e+05 6.24738e+02 -1.44483e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50826e+04 -8.94002e+04 9.01389e+05 2.94834e+02 1.62028e+01 Constr. rmsd 2.99663e-06 DD step 25959999 vol min/aver 0.336 load imb.: force 10.6% pme mesh/force 1.044 Step Time 25960000 51920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55567e+03 2.43058e+04 1.79932e+04 1.97954e+02 3.42214e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64363e+04 -2.46434e+03 -2.59212e+05 5.80483e+02 -1.44185e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56249e+04 -8.85604e+04 9.01388e+05 2.97737e+02 -1.23012e+02 Constr. rmsd 2.99079e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25960999 vol min/aver 0.335! load imb.: force 11.0% pme mesh/force 1.097 Step Time 25961000 51922.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58825e+03 2.40716e+04 1.78675e+04 1.62983e+02 3.34936e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63489e+04 -1.98859e+03 -2.59024e+05 6.10048e+02 -1.44014e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53739e+04 -8.86402e+04 9.01398e+05 2.96393e+02 -4.05264e+02 Constr. rmsd 3.00494e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25961999 vol min/aver 0.329! load imb.: force 13.1% pme mesh/force 1.081 Step Time 25962000 51924.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45654e+03 2.47196e+04 1.79458e+04 1.91453e+02 3.40879e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62605e+04 -2.19966e+03 -2.59088e+05 6.18818e+02 -1.43686e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51188e+04 -8.85675e+04 9.01524e+05 2.95028e+02 -2.54049e+02 Constr. rmsd 2.84309e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25962999 vol min/aver 0.336! load imb.: force 12.1% pme mesh/force 1.064 Step Time 25963000 51926.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50624e+03 2.48184e+04 1.79559e+04 1.68102e+02 3.37912e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59922e+04 -2.37983e+03 -2.57979e+05 6.43067e+02 -1.42896e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55392e+04 -8.73564e+04 9.01553e+05 2.97278e+02 -1.42514e+02 Constr. rmsd 3.03210e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25963999 vol min/aver 0.331! load imb.: force 8.3% pme mesh/force 1.102 Step Time 25964000 51928.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58567e+03 2.46921e+04 1.79294e+04 1.50305e+02 3.40959e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59913e+04 -2.79374e+03 -2.57399e+05 6.21381e+02 -1.42812e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56565e+04 -8.71560e+04 9.01563e+05 2.97906e+02 -6.93191e+02 Constr. rmsd 2.91378e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25964999 vol min/aver 0.341! load imb.: force 13.7% pme mesh/force 1.056 Step Time 25965000 51930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56727e+03 2.44668e+04 1.79995e+04 2.14331e+02 3.43375e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63019e+04 -1.89780e+03 -2.59312e+05 6.22181e+02 -1.43604e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55844e+04 -8.80194e+04 9.01629e+05 2.97520e+02 2.75847e+01 Constr. rmsd 2.93627e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 25965999 vol min/aver 0.322! load imb.: force 13.7% pme mesh/force 1.098 Step Time 25966000 51932.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60496e+03 2.46866e+04 1.79499e+04 1.92011e+02 3.44628e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60083e+04 -2.59370e+03 -2.58186e+05 5.76526e+02 -1.43315e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57400e+04 -8.75751e+04 9.01702e+05 2.98353e+02 -4.04016e+02 Constr. rmsd 2.95528e-06 DD step 25966999 vol min/aver 0.325 load imb.: force 10.6% pme mesh/force 1.112 Step Time 25967000 51934.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59862e+03 2.47931e+04 1.78146e+04 1.85342e+02 3.25907e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60379e+04 -2.89656e+03 -2.58104e+05 6.14414e+02 -1.43698e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56456e+04 -8.80521e+04 9.01790e+05 2.97847e+02 -6.05965e+02 Constr. rmsd 3.08745e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25967999 vol min/aver 0.316! load imb.: force 12.3% pme mesh/force 1.128 Step Time 25968000 51936.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42848e+03 2.48161e+04 1.79868e+04 2.02964e+02 3.47907e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59574e+04 -1.96027e+03 -2.59291e+05 6.27581e+02 -1.43753e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55313e+04 -8.82219e+04 9.01810e+05 2.97235e+02 1.50728e+02 Constr. rmsd 3.16873e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25968999 vol min/aver 0.319! load imb.: force 9.6% pme mesh/force 1.054 Step Time 25969000 51938.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57813e+03 2.47732e+04 1.79981e+04 1.51939e+02 3.48710e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58827e+04 -2.27883e+03 -2.58215e+05 6.08365e+02 -1.43014e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63275e+04 -8.66870e+04 9.01813e+05 3.01497e+02 3.20322e+02 Constr. rmsd 3.05006e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25969999 vol min/aver 0.301! load imb.: force 11.8% pme mesh/force 1.065 Step Time 25970000 51940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46508e+03 2.49486e+04 1.78872e+04 1.86884e+02 3.37426e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59116e+04 -2.74225e+03 -2.57548e+05 6.17718e+02 -1.42899e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56803e+04 -8.72186e+04 9.01897e+05 2.98033e+02 -4.48418e+02 Constr. rmsd 3.02523e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25970999 vol min/aver 0.304! load imb.: force 12.6% pme mesh/force 1.116 Step Time 25971000 51942.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68360e+03 2.47176e+04 1.80559e+04 1.90830e+02 3.41620e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59194e+04 -2.15246e+03 -2.58295e+05 5.97349e+02 -1.42867e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53857e+04 -8.74814e+04 9.01918e+05 2.96456e+02 -3.02855e+02 Constr. rmsd 2.95792e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25971999 vol min/aver 0.300! load imb.: force 9.3% pme mesh/force 1.088 Step Time 25972000 51944.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59556e+03 2.48625e+04 1.78608e+04 1.79251e+02 3.45172e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61069e+04 -1.64607e+03 -2.59569e+05 6.39284e+02 -1.43519e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55325e+04 -8.79868e+04 9.01966e+05 2.97242e+02 -1.93930e+02 Constr. rmsd 2.88911e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25972999 vol min/aver 0.300! load imb.: force 10.4% pme mesh/force 1.092 Step Time 25973000 51946.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41990e+03 2.43419e+04 1.77748e+04 1.57682e+02 3.51948e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61894e+04 -2.11245e+03 -2.58965e+05 5.72568e+02 -1.44102e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53124e+04 -8.87894e+04 9.01920e+05 2.96064e+02 1.28882e+02 Constr. rmsd 3.02312e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25973999 vol min/aver 0.313! load imb.: force 14.6% pme mesh/force 1.112 Step Time 25974000 51948.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53442e+03 2.44787e+04 1.78781e+04 1.68147e+02 3.35935e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58746e+04 -2.48219e+03 -2.58517e+05 6.22086e+02 -1.44083e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54602e+04 -8.86232e+04 9.01911e+05 2.96855e+02 -1.70852e+02 Constr. rmsd 2.96550e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25974999 vol min/aver 0.303! load imb.: force 11.5% pme mesh/force 1.157 Step Time 25975000 51950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30092e+03 2.44523e+04 1.76121e+04 2.15955e+02 3.44295e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61102e+04 -2.16374e+03 -2.59243e+05 5.91846e+02 -1.44680e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50174e+04 -8.96631e+04 9.02043e+05 2.94485e+02 2.52184e+02 Constr. rmsd 2.85767e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25975999 vol min/aver 0.340! load imb.: force 10.5% pme mesh/force 1.069 Step Time 25976000 51952.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46323e+03 2.48012e+04 1.76906e+04 1.92550e+02 3.45516e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64169e+04 -1.57376e+03 -2.59112e+05 6.15092e+02 -1.43051e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53508e+04 -8.77003e+04 9.02221e+05 2.96269e+02 1.55235e+02 Constr. rmsd 3.02321e-06 DD step 25976999 vol min/aver 0.308 load imb.: force 10.7% pme mesh/force 1.091 Step Time 25977000 51954.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42110e+03 2.43520e+04 1.76857e+04 1.67503e+02 3.43902e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60307e+04 -2.19621e+03 -2.59174e+05 6.09634e+02 -1.44665e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55827e+04 -8.90822e+04 9.02161e+05 2.97510e+02 -2.75911e+01 Constr. rmsd 3.08673e-06 DD step 25977999 vol min/aver 0.325 load imb.: force 11.6% pme mesh/force 1.070 Step Time 25978000 51956.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34624e+03 2.45318e+04 1.80710e+04 1.96440e+02 3.44684e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60800e+04 -1.83653e+03 -2.59432e+05 6.76131e+02 -1.43920e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54193e+04 -8.85007e+04 9.02306e+05 2.96636e+02 2.20108e+02 Constr. rmsd 2.94490e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25978999 vol min/aver 0.361! load imb.: force 9.9% pme mesh/force 1.123 Step Time 25979000 51958.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51994e+03 2.46503e+04 1.78261e+04 1.65067e+02 3.55211e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62284e+04 -1.98513e+03 -2.58719e+05 6.16328e+02 -1.43146e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56565e+04 -8.74896e+04 9.02380e+05 2.97906e+02 7.14290e+02 Constr. rmsd 2.95175e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25979999 vol min/aver 0.332! load imb.: force 11.7% pme mesh/force 1.114 Step Time 25980000 51960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46174e+03 2.40066e+04 1.80845e+04 1.94473e+02 3.49741e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60559e+04 -2.72950e+03 -2.57910e+05 6.01416e+02 -1.43737e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56505e+04 -8.80868e+04 9.02296e+05 2.97874e+02 -7.55778e+01 Constr. rmsd 3.08319e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 25980999 vol min/aver 0.335! load imb.: force 17.2% pme mesh/force 1.084 Step Time 25981000 51962.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53246e+03 2.46349e+04 1.79297e+04 1.53327e+02 3.40243e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63272e+04 -2.21820e+03 -2.58624e+05 6.11999e+02 -1.43250e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56149e+04 -8.76352e+04 9.02439e+05 2.97683e+02 -2.39357e+02 Constr. rmsd 3.01560e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 25981999 vol min/aver 0.341! load imb.: force 8.4% pme mesh/force 1.095 Step Time 25982000 51964.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66770e+03 2.41088e+04 1.78405e+04 1.65021e+02 3.43938e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62240e+04 -2.37547e+03 -2.59290e+05 6.37367e+02 -1.44583e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51960e+04 -8.93868e+04 9.02442e+05 2.95441e+02 2.19680e+02 Constr. rmsd 3.00417e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 25982999 vol min/aver 0.336! load imb.: force 13.0% pme mesh/force 1.047 Step Time 25983000 51966.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46766e+03 2.40578e+04 1.78968e+04 1.52128e+02 3.39998e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59507e+04 -1.95247e+03 -2.60008e+05 6.41490e+02 -1.45394e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50840e+04 -9.03103e+04 9.02604e+05 2.94841e+02 -3.25986e+02 Constr. rmsd 2.98645e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25983999 vol min/aver 0.329! load imb.: force 8.8% pme mesh/force 1.096 Step Time 25984000 51968.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53806e+03 2.42019e+04 1.79598e+04 2.10044e+02 3.48191e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60830e+04 -2.30519e+03 -2.59201e+05 6.57873e+02 -1.44373e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57357e+04 -8.86377e+04 9.02623e+05 2.98329e+02 1.46311e+02 Constr. rmsd 3.04302e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25984999 vol min/aver 0.310! load imb.: force 13.2% pme mesh/force 1.131 Step Time 25985000 51970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59250e+03 2.43864e+04 1.79531e+04 1.98892e+02 3.34012e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59158e+04 -2.47671e+03 -2.58772e+05 6.15297e+02 -1.44247e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50573e+04 -8.91895e+04 9.02593e+05 2.94698e+02 2.48670e+00 Constr. rmsd 2.81188e-06 DD step 25985999 vol min/aver 0.324 load imb.: force 11.2% pme mesh/force 1.097 Step Time 25986000 51972.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41157e+03 2.41449e+04 1.79281e+04 2.03087e+02 3.40740e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60638e+04 -3.06857e+03 -2.58639e+05 6.16915e+02 -1.44932e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43391e+04 -9.05924e+04 9.02738e+05 2.90854e+02 -1.86866e+02 Constr. rmsd 3.00215e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25986999 vol min/aver 0.312! load imb.: force 10.7% pme mesh/force 1.088 Step Time 25987000 51974.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48508e+03 2.41538e+04 1.77175e+04 2.07216e+02 3.45370e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60620e+04 -1.10158e+03 -2.60747e+05 6.09007e+02 -1.45160e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42666e+04 -9.08938e+04 9.02650e+05 2.90466e+02 4.89854e+02 Constr. rmsd 2.92845e-06 DD step 25987999 vol min/aver 0.325 load imb.: force 10.7% pme mesh/force 1.084 Step Time 25988000 51976.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59808e+03 2.48140e+04 1.78132e+04 2.16894e+02 3.50062e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58769e+04 -2.29558e+03 -2.58359e+05 6.00133e+02 -1.43235e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49085e+04 -8.83263e+04 9.02746e+05 2.93902e+02 2.44490e+02 Constr. rmsd 3.01891e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25988999 vol min/aver 0.317! load imb.: force 9.9% pme mesh/force 1.037 Step Time 25989000 51978.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48444e+03 2.48561e+04 1.80246e+04 1.81685e+02 3.40828e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59405e+04 -2.35229e+03 -2.58446e+05 6.84784e+02 -1.43218e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51646e+04 -8.80535e+04 9.02830e+05 2.95273e+02 1.11597e+01 Constr. rmsd 3.13355e-06 DD step 25989999 vol min/aver 0.338 load imb.: force 11.1% pme mesh/force 1.043 Step Time 25990000 51980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41790e+03 2.45548e+04 1.80112e+04 1.61017e+02 3.41344e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60200e+04 -2.02141e+03 -2.59476e+05 5.80589e+02 -1.44338e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59289e+04 -8.84092e+04 9.02837e+05 2.99363e+02 7.34537e+01 Constr. rmsd 2.98088e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 25990999 vol min/aver 0.347! load imb.: force 8.9% pme mesh/force 1.083 Step Time 25991000 51982.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40050e+03 2.42866e+04 1.77571e+04 1.91742e+02 3.45660e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64279e+04 -2.17332e+03 -2.59657e+05 6.35500e+02 -1.44674e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55624e+04 -8.91119e+04 9.02836e+05 2.97402e+02 9.84357e+00 Constr. rmsd 3.06865e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25991999 vol min/aver 0.360! load imb.: force 11.2% pme mesh/force 1.085 Step Time 25992000 51984.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44742e+03 2.44940e+04 1.79727e+04 1.54728e+02 3.48012e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61619e+04 -2.37416e+03 -2.58938e+05 6.35038e+02 -1.43966e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56135e+04 -8.83526e+04 9.02932e+05 2.97676e+02 3.35090e+02 Constr. rmsd 2.96617e-06 DD step 25992999 vol min/aver 0.346 load imb.: force 11.6% pme mesh/force 1.091 Step Time 25993000 51986.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54003e+03 2.44914e+04 1.80917e+04 1.73326e+02 3.47350e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61546e+04 -2.35176e+03 -2.58436e+05 6.15571e+02 -1.43247e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53575e+04 -8.78899e+04 9.02940e+05 2.96305e+02 2.82703e+02 Constr. rmsd 2.98761e-06 DD step 25993999 vol min/aver 0.346 load imb.: force 12.7% pme mesh/force 1.085 Step Time 25994000 51988.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51998e+03 2.44621e+04 1.80027e+04 1.68997e+02 3.46767e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61844e+04 -2.28653e+03 -2.58426e+05 6.55065e+02 -1.43252e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59675e+04 -8.72840e+04 9.02941e+05 2.99570e+02 1.98644e+02 Constr. rmsd 3.17388e-06 DD step 25994999 vol min/aver 0.349 load imb.: force 11.7% pme mesh/force 1.055 Step Time 25995000 51990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63884e+03 2.48159e+04 1.80145e+04 2.01935e+02 3.38719e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61102e+04 -2.12727e+03 -2.58524e+05 6.17178e+02 -1.42866e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58578e+04 -8.70078e+04 9.02869e+05 2.98983e+02 -3.48343e+02 Constr. rmsd 2.92497e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 25995999 vol min/aver 0.322! load imb.: force 10.5% pme mesh/force 1.098 Step Time 25996000 51992.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63515e+03 2.47238e+04 1.77750e+04 1.96406e+02 3.35323e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62842e+04 -2.45148e+03 -2.57843e+05 6.22763e+02 -1.42703e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62263e+04 -8.64772e+04 9.02653e+05 3.00955e+02 -4.00989e+02 Constr. rmsd 3.08295e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 25996999 vol min/aver 0.310! load imb.: force 9.3% pme mesh/force 1.070 Step Time 25997000 51994.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46438e+03 2.44513e+04 1.78062e+04 1.48817e+02 3.47684e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61347e+04 -2.52734e+03 -2.58030e+05 6.63424e+02 -1.43411e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58646e+04 -8.75466e+04 9.02884e+05 2.99019e+02 2.29438e+02 Constr. rmsd 3.01117e-06 DD step 25997999 vol min/aver 0.301 load imb.: force 10.7% pme mesh/force 1.053 Step Time 25998000 51996.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61231e+03 2.45520e+04 1.79840e+04 1.98233e+02 3.49593e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62955e+04 -1.99531e+03 -2.58435e+05 6.17810e+02 -1.42674e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62266e+04 -8.64477e+04 9.02839e+05 3.00957e+02 -3.33376e+02 Constr. rmsd 2.90923e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25998999 vol min/aver 0.335! load imb.: force 12.1% pme mesh/force 1.126 Step Time 25999000 51998.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71133e+03 2.43349e+04 1.80642e+04 1.95137e+02 3.31620e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60789e+04 -2.64227e+03 -2.58204e+05 6.39788e+02 -1.43506e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54767e+04 -8.80296e+04 9.02862e+05 2.96943e+02 -4.17108e+02 Constr. rmsd 3.10404e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25999999 vol min/aver 0.328! load imb.: force 13.0% pme mesh/force 1.087 Step Time 26000000 52000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49026e+03 2.43548e+04 1.79061e+04 1.42270e+02 3.42322e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62840e+04 -2.19732e+03 -2.58723e+05 6.64430e+02 -1.43655e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60800e+04 -8.75755e+04 9.02839e+05 3.00172e+02 -3.45450e+02 Constr. rmsd 3.00182e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 26000999 vol min/aver 0.333! load imb.: force 13.4% pme mesh/force 1.092 Step Time 26001000 52002.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52697e+03 2.41860e+04 1.78632e+04 1.84833e+02 3.51946e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63422e+04 -2.29720e+03 -2.59007e+05 6.23530e+02 -1.44058e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53168e+04 -8.87416e+04 9.03206e+05 2.96087e+02 5.09163e+02 Constr. rmsd 2.88462e-06 DD step 26001999 vol min/aver 0.354 load imb.: force 10.3% pme mesh/force 1.107 Step Time 26002000 52004.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51594e+03 2.39399e+04 1.80185e+04 2.13423e+02 3.37403e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61615e+04 -2.44873e+03 -2.58916e+05 6.30628e+02 -1.44511e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52671e+04 -8.92435e+04 9.03204e+05 2.95821e+02 -4.86016e+02 Constr. rmsd 2.91571e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26002999 vol min/aver 0.339! load imb.: force 10.4% pme mesh/force 1.068 Step Time 26003000 52006.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53423e+03 2.45064e+04 1.77660e+04 2.16943e+02 3.29018e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60701e+04 -2.24819e+03 -2.59010e+05 6.02691e+02 -1.44272e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44769e+04 -8.97946e+04 9.03202e+05 2.91591e+02 -5.80082e+01 Constr. rmsd 2.91854e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26003999 vol min/aver 0.282! load imb.: force 12.4% pme mesh/force 1.082 Step Time 26004000 52008.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39147e+03 2.46376e+04 1.79423e+04 2.13527e+02 3.36794e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60189e+04 -1.82631e+03 -2.59197e+05 6.63114e+02 -1.43788e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48784e+04 -8.89100e+04 9.03219e+05 2.93741e+02 1.21051e+02 Constr. rmsd 2.99629e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26004999 vol min/aver 0.301! load imb.: force 13.0% pme mesh/force 1.030 Step Time 26005000 52010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63038e+03 2.42767e+04 1.79176e+04 1.72040e+02 3.46647e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63197e+04 -2.56537e+03 -2.59141e+05 6.04968e+02 -1.44319e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58169e+04 -8.85020e+04 9.03441e+05 2.98764e+02 1.93957e+02 Constr. rmsd 3.00893e-06 DD step 26005999 vol min/aver 0.312 load imb.: force 12.8% pme mesh/force 1.086 Step Time 26006000 52012.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50934e+03 2.47126e+04 1.80004e+04 2.11000e+02 3.26582e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59968e+04 -1.84288e+03 -2.59299e+05 6.37345e+02 -1.43808e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56879e+04 -8.81205e+04 9.03483e+05 2.98074e+02 1.35547e+02 Constr. rmsd 3.04003e-06 DD step 26006999 vol min/aver 0.328 load imb.: force 8.3% pme mesh/force 1.088 Step Time 26007000 52014.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48186e+03 2.44280e+04 1.81300e+04 1.56562e+02 3.38809e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62468e+04 -2.50565e+03 -2.58737e+05 6.60539e+02 -1.43751e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53686e+04 -8.83823e+04 9.03650e+05 2.96365e+02 1.43601e+02 Constr. rmsd 3.03478e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26007999 vol min/aver 0.343! load imb.: force 10.8% pme mesh/force 1.085 Step Time 26008000 52016.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41241e+03 2.41786e+04 1.80071e+04 1.88681e+02 3.51710e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63020e+04 -1.86381e+03 -2.60666e+05 6.36792e+02 -1.45287e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51676e+04 -9.01196e+04 9.03655e+05 2.95289e+02 1.95068e+01 Constr. rmsd 2.87011e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26008999 vol min/aver 0.339! load imb.: force 10.5% pme mesh/force 1.074 Step Time 26009000 52018.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50820e+03 2.40828e+04 1.81318e+04 2.01240e+02 3.41091e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65082e+04 -2.03675e+03 -2.59706e+05 6.38206e+02 -1.44262e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55040e+04 -8.87575e+04 9.03573e+05 2.97090e+02 2.38828e+01 Constr. rmsd 3.21946e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26009999 vol min/aver 0.345! load imb.: force 9.6% pme mesh/force 1.084 Step Time 26010000 52020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48399e+03 2.45137e+04 1.79418e+04 2.23279e+02 3.39695e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64906e+04 -1.84027e+03 -2.59108e+05 6.81440e+02 -1.43216e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58323e+04 -8.73837e+04 9.03606e+05 2.98846e+02 1.26697e+02 Constr. rmsd 3.07244e-06 DD step 26010999 vol min/aver 0.337 load imb.: force 9.1% pme mesh/force 1.056 Step Time 26011000 52022.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52525e+03 2.43729e+04 1.80314e+04 1.97420e+02 3.37774e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65619e+04 -2.06841e+03 -2.58890e+05 5.67784e+02 -1.43324e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51747e+04 -8.81493e+04 9.03655e+05 2.95327e+02 9.81992e+01 Constr. rmsd 3.19359e-06 DD step 26011999 vol min/aver 0.321 load imb.: force 13.3% pme mesh/force 1.120 Step Time 26012000 52024.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33826e+03 2.46104e+04 1.79451e+04 1.95721e+02 3.42653e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62985e+04 -2.26620e+03 -2.59172e+05 6.23313e+02 -1.44000e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58272e+04 -8.81733e+04 9.03743e+05 2.98819e+02 1.64040e+02 Constr. rmsd 3.03516e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26012999 vol min/aver 0.310! load imb.: force 9.7% pme mesh/force 1.089 Step Time 26013000 52026.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52631e+03 2.52091e+04 1.80738e+04 2.21062e+02 3.41059e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61516e+04 -2.52314e+03 -2.58162e+05 6.31363e+02 -1.42462e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55414e+04 -8.69204e+04 9.03648e+05 2.97290e+02 4.99752e+01 Constr. rmsd 3.02327e-06 DD step 26013999 vol min/aver 0.308 load imb.: force 12.7% pme mesh/force 1.095 Step Time 26014000 52028.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50862e+03 2.44524e+04 1.81307e+04 2.01552e+02 3.42363e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63010e+04 -2.27241e+03 -2.58703e+05 6.46616e+02 -1.43311e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54745e+04 -8.78361e+04 9.03684e+05 2.96931e+02 -1.51684e+00 Constr. rmsd 2.98850e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26014999 vol min/aver 0.311! load imb.: force 10.4% pme mesh/force 1.085 Step Time 26015000 52030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40226e+03 2.43778e+04 1.80523e+04 1.41514e+02 3.37507e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62928e+04 -2.55985e+03 -2.58893e+05 6.38569e+02 -1.44173e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57233e+04 -8.84495e+04 9.03836e+05 2.98263e+02 4.92660e+01 Constr. rmsd 3.01106e-06 DD step 26015999 vol min/aver 0.299 load imb.: force 12.1% pme mesh/force 1.083 Step Time 26016000 52032.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41552e+03 2.46476e+04 1.81520e+04 1.94738e+02 3.45239e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63158e+04 -2.45971e+03 -2.58609e+05 6.25151e+02 -1.43265e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60622e+04 -8.72030e+04 9.03854e+05 3.00077e+02 2.73627e+02 Constr. rmsd 3.08307e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26016999 vol min/aver 0.333! load imb.: force 8.6% pme mesh/force 1.068 Step Time 26017000 52034.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55554e+03 2.43133e+04 1.77898e+04 2.22095e+02 3.38148e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64660e+04 -2.00985e+03 -2.59464e+05 6.37958e+02 -1.44108e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57600e+04 -8.83475e+04 9.03748e+05 2.98460e+02 3.63224e+02 Constr. rmsd 2.90513e-06 DD step 26017999 vol min/aver 0.342 load imb.: force 11.1% pme mesh/force 1.108 Step Time 26018000 52036.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45480e+03 2.44107e+04 1.79677e+04 1.66566e+02 3.29904e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61679e+04 -2.49433e+03 -2.59243e+05 6.60389e+02 -1.44611e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54105e+04 -8.92001e+04 9.03783e+05 2.96589e+02 -3.89585e+02 Constr. rmsd 2.91609e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26018999 vol min/aver 0.330! load imb.: force 9.1% pme mesh/force 1.089 Step Time 26019000 52038.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44593e+03 2.41133e+04 1.79918e+04 1.59809e+02 3.42530e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62987e+04 -2.11305e+03 -2.59216e+05 6.35680e+02 -1.44258e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43100e+04 -8.99481e+04 9.03756e+05 2.90698e+02 -7.85510e+01 Constr. rmsd 2.93818e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26019999 vol min/aver 0.338! load imb.: force 11.2% pme mesh/force 1.107 Step Time 26020000 52040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47221e+03 2.46871e+04 1.79331e+04 2.03612e+02 3.41421e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62423e+04 -2.41200e+03 -2.58680e+05 6.44696e+02 -1.43495e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54009e+04 -8.80943e+04 9.03795e+05 2.96538e+02 -3.28184e+02 Constr. rmsd 3.01891e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26020999 vol min/aver 0.350! load imb.: force 10.8% pme mesh/force 1.114 Step Time 26021000 52042.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49150e+03 2.41740e+04 1.78221e+04 1.65062e+02 3.49136e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63088e+04 -1.80510e+03 -2.59343e+05 6.18206e+02 -1.44078e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46358e+04 -8.94418e+04 9.03786e+05 2.92442e+02 3.12960e+02 Constr. rmsd 2.96938e-06 DD step 26021999 vol min/aver 0.340 load imb.: force 9.0% pme mesh/force 1.103 Step Time 26022000 52044.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39437e+03 2.49718e+04 1.78081e+04 2.14261e+02 3.41201e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60491e+04 -2.14429e+03 -2.58328e+05 6.41730e+02 -1.42981e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53733e+04 -8.76072e+04 9.03946e+05 2.96390e+02 1.92319e+02 Constr. rmsd 2.88497e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 26022999 vol min/aver 0.350! load imb.: force 9.4% pme mesh/force 1.089 Step Time 26023000 52046.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45250e+03 2.45230e+04 1.79217e+04 1.69630e+02 3.46701e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64225e+04 -1.87345e+03 -2.59125e+05 6.23717e+02 -1.43418e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47277e+04 -8.86907e+04 9.04006e+05 2.92934e+02 4.68629e+02 Constr. rmsd 2.95845e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 26023999 vol min/aver 0.317! load imb.: force 11.0% pme mesh/force 1.043 Step Time 26024000 52048.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51058e+03 2.40566e+04 1.76884e+04 1.90742e+02 3.45213e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62095e+04 -2.07167e+03 -2.59137e+05 6.31673e+02 -1.44469e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52864e+04 -8.91828e+04 9.03882e+05 2.95925e+02 1.11842e+02 Constr. rmsd 3.00466e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26024999 vol min/aver 0.333! load imb.: force 11.7% pme mesh/force 1.091 Step Time 26025000 52050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56001e+03 2.41215e+04 1.78417e+04 2.03181e+02 3.54252e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64060e+04 -1.94833e+03 -2.59373e+05 6.65253e+02 -1.43981e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50685e+04 -8.89123e+04 9.04026e+05 2.94758e+02 -3.57914e+00 Constr. rmsd 3.05103e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26025999 vol min/aver 0.331! load imb.: force 10.5% pme mesh/force 1.074 Step Time 26026000 52052.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42217e+03 2.42600e+04 1.77773e+04 1.74668e+02 3.40604e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64212e+04 -2.20326e+03 -2.59639e+05 6.40270e+02 -1.44740e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52257e+04 -8.95145e+04 9.04097e+05 2.95600e+02 1.28447e+02 Constr. rmsd 3.06964e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26026999 vol min/aver 0.328! load imb.: force 17.6% pme mesh/force 1.022 Step Time 26027000 52054.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37431e+03 2.45514e+04 1.78500e+04 2.22319e+02 3.43932e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65088e+04 -2.31566e+03 -2.59756e+05 6.45267e+02 -1.44480e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51969e+04 -8.92831e+04 9.04201e+05 2.95446e+02 2.66391e+02 Constr. rmsd 3.03552e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 26027999 vol min/aver 0.327! load imb.: force 9.2% pme mesh/force 1.084 Step Time 26028000 52056.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37182e+03 2.44735e+04 1.80440e+04 2.06400e+02 3.54654e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64129e+04 -2.10935e+03 -2.59777e+05 6.31646e+02 -1.44200e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55584e+04 -8.86416e+04 9.04237e+05 2.97381e+02 1.71050e+02 Constr. rmsd 2.96789e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 26028999 vol min/aver 0.328! load imb.: force 8.8% pme mesh/force 1.122 Step Time 26029000 52058.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56504e+03 2.41713e+04 1.79098e+04 1.50968e+02 3.45168e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64461e+04 -2.26401e+03 -2.59663e+05 6.70406e+02 -1.44561e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48765e+04 -8.96849e+04 9.04201e+05 2.93730e+02 -9.91807e+01 Constr. rmsd 3.09186e-06 DD step 26029999 vol min/aver 0.329 load imb.: force 7.5% pme mesh/force 1.097 Step Time 26030000 52060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24890e+03 2.45714e+04 1.78058e+04 1.85832e+02 3.41549e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63662e+04 -2.06946e+03 -2.59134e+05 6.51795e+02 -1.43958e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47091e+04 -8.92487e+04 9.04034e+05 2.92834e+02 9.87609e+01 Constr. rmsd 3.06378e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 26030999 vol min/aver 0.332! load imb.: force 11.5% pme mesh/force 1.071 Step Time 26031000 52062.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33878e+03 2.44905e+04 1.78479e+04 1.98828e+02 3.30971e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59112e+04 -2.20237e+03 -2.59472e+05 6.23360e+02 -1.44954e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52941e+04 -8.96601e+04 9.04178e+05 2.95966e+02 -7.14763e+02 Constr. rmsd 3.02403e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 26031999 vol min/aver 0.334! load imb.: force 11.5% pme mesh/force 1.083 Step Time 26032000 52064.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59563e+03 2.46820e+04 1.78359e+04 2.15157e+02 3.37069e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58192e+04 -2.53767e+03 -2.58627e+05 6.35210e+02 -1.44011e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51711e+04 -8.88400e+04 9.04442e+05 2.95308e+02 -3.99349e+02 Constr. rmsd 3.10065e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26032999 vol min/aver 0.330! load imb.: force 9.6% pme mesh/force 1.111 Step Time 26033000 52066.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55777e+03 2.40988e+04 1.79087e+04 1.85680e+02 3.45710e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64611e+04 -2.31424e+03 -2.58940e+05 6.19229e+02 -1.43966e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51023e+04 -8.88636e+04 9.04466e+05 2.94939e+02 -2.17996e+02 Constr. rmsd 3.16173e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26033999 vol min/aver 0.317! load imb.: force 13.3% pme mesh/force 1.056 Step Time 26034000 52068.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49319e+03 2.42857e+04 1.79971e+04 1.62767e+02 3.57184e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63054e+04 -1.60718e+03 -2.59461e+05 6.20478e+02 -1.43631e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57030e+04 -8.79282e+04 9.04424e+05 2.98155e+02 4.22303e+02 Constr. rmsd 3.04361e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26034999 vol min/aver 0.313! load imb.: force 9.1% pme mesh/force 1.075 Step Time 26035000 52070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56997e+03 2.44246e+04 1.78889e+04 1.80924e+02 3.51838e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62680e+04 -2.46436e+03 -2.58514e+05 6.30629e+02 -1.43497e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50416e+04 -8.84558e+04 9.04616e+05 2.94614e+02 1.54205e+02 Constr. rmsd 2.94597e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 26035999 vol min/aver 0.291! load imb.: force 9.3% pme mesh/force 1.073 Step Time 26036000 52072.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38468e+03 2.41242e+04 1.79444e+04 1.90268e+02 3.44972e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62164e+04 -1.63506e+03 -2.59438e+05 6.39754e+02 -1.44124e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43890e+04 -8.97349e+04 9.04467e+05 2.91121e+02 3.02414e+02 Constr. rmsd 2.85454e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 26036999 vol min/aver 0.300! load imb.: force 10.4% pme mesh/force 1.101 Step Time 26037000 52074.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52590e+03 2.44952e+04 1.78744e+04 1.81066e+02 3.39929e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59938e+04 -2.30049e+03 -2.59160e+05 6.51685e+02 -1.44339e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48943e+04 -8.94449e+04 9.04501e+05 2.93826e+02 2.02574e+01 Constr. rmsd 3.05959e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26037999 vol min/aver 0.314! load imb.: force 9.7% pme mesh/force 1.087 Step Time 26038000 52076.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51283e+03 2.41775e+04 1.77908e+04 1.86136e+02 3.44087e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61811e+04 -2.18599e+03 -2.59286e+05 6.25869e+02 -1.44557e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45596e+04 -8.99976e+04 9.04577e+05 2.92034e+02 -3.26539e+02 Constr. rmsd 2.95724e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26038999 vol min/aver 0.326! load imb.: force 9.6% pme mesh/force 1.049 Step Time 26039000 52078.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41549e+03 2.42290e+04 1.78100e+04 1.62404e+02 3.46068e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61089e+04 -1.72780e+03 -2.60245e+05 6.40797e+02 -1.45145e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50732e+04 -9.00722e+04 9.04545e+05 2.94784e+02 1.77531e+02 Constr. rmsd 3.04859e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26039999 vol min/aver 0.313! load imb.: force 10.0% pme mesh/force 1.101 Step Time 26040000 52080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50030e+03 2.45470e+04 1.77812e+04 1.65412e+02 3.38573e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58398e+04 -1.80338e+03 -2.59464e+05 6.22027e+02 -1.44426e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48342e+04 -8.95921e+04 9.04728e+05 2.93504e+02 -2.26456e+02 Constr. rmsd 2.88157e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26040999 vol min/aver 0.308! load imb.: force 11.1% pme mesh/force 1.092 Step Time 26041000 52082.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33631e+03 2.43277e+04 1.78112e+04 1.72989e+02 3.38575e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58359e+04 -2.11364e+03 -2.58579e+05 6.12143e+02 -1.44211e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48589e+04 -8.93520e+04 9.04642e+05 2.93636e+02 4.87325e+01 Constr. rmsd 3.03204e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26041999 vol min/aver 0.315! load imb.: force 8.9% pme mesh/force 1.090 Step Time 26042000 52084.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55407e+03 2.45031e+04 1.80725e+04 1.88934e+02 3.45068e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58280e+04 -2.30650e+03 -2.58601e+05 6.25017e+02 -1.43685e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41978e+04 -8.94871e+04 9.04731e+05 2.90098e+02 8.78430e+00 Constr. rmsd 2.99003e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26042999 vol min/aver 0.306! load imb.: force 11.3% pme mesh/force 1.103 Step Time 26043000 52086.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34694e+03 2.46896e+04 1.80130e+04 1.62601e+02 3.30969e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58249e+04 -1.62354e+03 -2.59367e+05 6.26632e+02 -1.44017e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53343e+04 -8.86825e+04 9.04615e+05 2.96181e+02 -1.64789e+02 Constr. rmsd 3.02707e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26043999 vol min/aver 0.317! load imb.: force 8.3% pme mesh/force 1.059 Step Time 26044000 52088.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57740e+03 2.41573e+04 1.80771e+04 1.66572e+02 3.52465e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61031e+04 -2.15732e+03 -2.59075e+05 6.44626e+02 -1.43981e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49086e+04 -8.90728e+04 9.04900e+05 2.93902e+02 1.69466e+02 Constr. rmsd 2.99860e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26044999 vol min/aver 0.333! load imb.: force 11.8% pme mesh/force 1.059 Step Time 26045000 52090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54141e+03 2.41293e+04 1.78323e+04 1.78670e+02 3.38242e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59815e+04 -2.29853e+03 -2.58709e+05 6.25006e+02 -1.44337e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48296e+04 -8.95070e+04 9.04857e+05 2.93479e+02 1.73551e+02 Constr. rmsd 2.98971e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26045999 vol min/aver 0.320! load imb.: force 13.8% pme mesh/force 1.091 Step Time 26046000 52092.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62843e+03 2.40483e+04 1.78227e+04 2.11565e+02 3.39540e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59907e+04 -1.70573e+03 -2.59409e+05 6.23816e+02 -1.44394e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52470e+04 -8.91465e+04 9.04792e+05 2.95714e+02 -1.55134e+02 Constr. rmsd 2.93551e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26046999 vol min/aver 0.337! load imb.: force 10.1% pme mesh/force 1.087 Step Time 26047000 52094.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52524e+03 2.43983e+04 1.76729e+04 1.54996e+02 3.37618e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60179e+04 -2.50425e+03 -2.59041e+05 6.48429e+02 -1.44751e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48291e+04 -8.99221e+04 9.04934e+05 2.93477e+02 -3.83763e+02 Constr. rmsd 3.01392e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26047999 vol min/aver 0.344! load imb.: force 9.0% pme mesh/force 1.048 Step Time 26048000 52096.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56158e+03 2.41355e+04 1.78868e+04 1.80566e+02 3.43456e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60134e+04 -1.77181e+03 -2.60000e+05 6.51511e+02 -1.44908e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53487e+04 -8.95595e+04 9.05050e+05 2.96258e+02 1.83374e+02 Constr. rmsd 2.89593e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26048999 vol min/aver 0.344! load imb.: force 11.7% pme mesh/force 1.052 Step Time 26049000 52098.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50960e+03 2.45761e+04 1.78349e+04 1.81891e+02 3.32823e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58146e+04 -3.17421e+03 -2.57732e+05 6.40873e+02 -1.44020e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44540e+04 -8.95663e+04 9.05134e+05 2.91469e+02 -3.74378e+02 Constr. rmsd 3.01275e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26049999 vol min/aver 0.337! load imb.: force 11.4% pme mesh/force 1.084 Step Time 26050000 52100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56236e+03 2.42448e+04 1.77566e+04 2.06877e+02 3.45678e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61732e+04 -1.43422e+03 -2.60051e+05 6.07524e+02 -1.44477e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51429e+04 -8.93340e+04 9.05176e+05 2.95157e+02 4.92224e+02 Constr. rmsd 3.00729e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26050999 vol min/aver 0.339! load imb.: force 9.5% pme mesh/force 1.083 Step Time 26051000 52102.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64081e+03 2.41004e+04 1.77144e+04 1.71830e+02 3.47247e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62441e+04 -2.14944e+03 -2.59784e+05 6.25883e+02 -1.44963e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50069e+04 -8.99563e+04 9.05456e+05 2.94429e+02 2.36487e+02 Constr. rmsd 3.05161e-06 DD step 26051999 vol min/aver 0.324 load imb.: force 11.0% pme mesh/force 1.041 Step Time 26052000 52104.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39088e+03 2.40598e+04 1.79688e+04 1.65537e+02 3.40609e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60372e+04 -2.70182e+03 -2.59295e+05 6.30137e+02 -1.45338e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51860e+04 -9.01520e+04 9.05404e+05 2.95387e+02 -2.77997e+02 Constr. rmsd 2.89412e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26052999 vol min/aver 0.311! load imb.: force 13.7% pme mesh/force 1.101 Step Time 26053000 52106.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45910e+03 2.42593e+04 1.78018e+04 1.66198e+02 3.35508e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60832e+04 -2.03566e+03 -2.59673e+05 6.20937e+02 -1.44963e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43929e+04 -9.05701e+04 9.05276e+05 2.91142e+02 2.74427e+02 Constr. rmsd 2.86556e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26053999 vol min/aver 0.312! load imb.: force 10.8% pme mesh/force 1.083 Step Time 26054000 52108.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40901e+03 2.39953e+04 1.79876e+04 1.89173e+02 3.48517e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61956e+04 -1.98000e+03 -2.60462e+05 6.18155e+02 -1.45562e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47119e+04 -9.08502e+04 9.05296e+05 2.92849e+02 1.00409e+02 Constr. rmsd 3.05889e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26054999 vol min/aver 0.285! load imb.: force 11.5% pme mesh/force 1.073 Step Time 26055000 52110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47037e+03 2.42158e+04 1.77255e+04 2.00626e+02 3.32710e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61406e+04 -2.41493e+03 -2.59324e+05 6.42265e+02 -1.45017e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50371e+04 -8.99798e+04 9.05214e+05 2.94590e+02 1.00464e+02 Constr. rmsd 2.90555e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26055999 vol min/aver 0.285! load imb.: force 13.0% pme mesh/force 1.080 Step Time 26056000 52112.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46731e+03 2.42517e+04 1.78579e+04 1.81501e+02 3.43204e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59177e+04 -2.26817e+03 -2.59314e+05 6.82834e+02 -1.44791e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44990e+04 -9.02923e+04 9.05237e+05 2.91710e+02 4.70328e+01 Constr. rmsd 3.08024e-06 DD step 26056999 vol min/aver 0.291 load imb.: force 12.4% pme mesh/force 1.113 Step Time 26057000 52114.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60397e+03 2.42831e+04 1.79177e+04 2.21521e+02 3.44176e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60821e+04 -2.68293e+03 -2.59067e+05 6.09473e+02 -1.44590e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54057e+04 -8.91843e+04 9.05408e+05 2.96563e+02 -3.47055e+02 Constr. rmsd 2.98909e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26057999 vol min/aver 0.322! load imb.: force 12.2% pme mesh/force 1.103 Step Time 26058000 52116.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54393e+03 2.47961e+04 1.79432e+04 1.97527e+02 3.34298e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60394e+04 -2.54589e+03 -2.58433e+05 6.43258e+02 -1.43472e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60058e+04 -8.74666e+04 9.05472e+05 2.99775e+02 -2.41451e+02 Constr. rmsd 3.08566e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26058999 vol min/aver 0.323! load imb.: force 15.9% pme mesh/force 1.083 Step Time 26059000 52118.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62035e+03 2.42643e+04 1.78442e+04 1.92232e+02 3.33999e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62359e+04 -1.84509e+03 -2.59536e+05 6.11061e+02 -1.44273e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54354e+04 -8.88378e+04 9.05425e+05 2.96722e+02 -4.51410e+01 Constr. rmsd 3.01549e-06 DD step 26059999 vol min/aver 0.346 load imb.: force 10.2% pme mesh/force 1.107 Step Time 26060000 52120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60454e+03 2.47836e+04 1.78255e+04 1.84193e+02 3.45701e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61379e+04 -1.95630e+03 -2.59766e+05 6.55098e+02 -1.44074e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51010e+04 -8.89735e+04 9.05542e+05 2.94932e+02 1.96701e+02 Constr. rmsd 2.92936e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26060999 vol min/aver 0.332! load imb.: force 11.8% pme mesh/force 1.099 Step Time 26061000 52122.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45889e+03 2.41000e+04 1.78455e+04 2.14454e+02 3.39845e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60381e+04 -2.26844e+03 -2.58782e+05 6.50077e+02 -1.44345e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47464e+04 -8.95986e+04 9.05561e+05 2.93034e+02 -1.52938e+01 Constr. rmsd 2.96779e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26061999 vol min/aver 0.318! load imb.: force 14.3% pme mesh/force 1.109 Step Time 26062000 52124.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66900e+03 2.41287e+04 1.78487e+04 1.79711e+02 3.46805e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60638e+04 -2.39749e+03 -2.59235e+05 6.44909e+02 -1.44630e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55509e+04 -8.90789e+04 9.05558e+05 2.97340e+02 5.88873e+01 Constr. rmsd 2.92263e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26062999 vol min/aver 0.324! load imb.: force 12.9% pme mesh/force 1.090 Step Time 26063000 52126.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40715e+03 2.45045e+04 1.78565e+04 2.05067e+02 3.30986e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60788e+04 -2.53719e+03 -2.59303e+05 6.09484e+02 -1.44868e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52794e+04 -8.95891e+04 9.05694e+05 2.95887e+02 2.08793e+02 Constr. rmsd 3.02754e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26063999 vol min/aver 0.335! load imb.: force 11.7% pme mesh/force 1.063 Step Time 26064000 52128.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39699e+03 2.40715e+04 1.78884e+04 1.99231e+02 3.34090e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61096e+04 -1.99560e+03 -2.59846e+05 6.07690e+02 -1.45227e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51668e+04 -9.00601e+04 9.05644e+05 2.95284e+02 3.26269e+01 Constr. rmsd 3.06209e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26064999 vol min/aver 0.341! load imb.: force 11.0% pme mesh/force 1.054 Step Time 26065000 52130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49437e+03 2.44785e+04 1.77622e+04 2.09416e+02 3.44777e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61871e+04 -2.64574e+03 -2.58845e+05 6.11529e+02 -1.44300e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53593e+04 -8.89410e+04 9.05704e+05 2.96315e+02 3.29214e+01 Constr. rmsd 3.05826e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26065999 vol min/aver 0.346! load imb.: force 9.9% pme mesh/force 1.052 Step Time 26066000 52132.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60106e+03 2.44051e+04 1.78928e+04 1.53099e+02 3.32173e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61928e+04 -2.46296e+03 -2.58836e+05 6.15100e+02 -1.44117e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55784e+04 -8.85385e+04 9.05876e+05 2.97488e+02 1.59507e+02 Constr. rmsd 3.00520e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26066999 vol min/aver 0.346! load imb.: force 10.9% pme mesh/force 1.061 Step Time 26067000 52134.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50026e+03 2.44187e+04 1.78750e+04 1.97761e+02 3.35030e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61974e+04 -1.88670e+03 -2.59686e+05 6.54544e+02 -1.44379e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59203e+04 -8.84585e+04 9.05828e+05 2.99317e+02 -1.01014e+02 Constr. rmsd 3.04925e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 26067999 vol min/aver 0.334! load imb.: force 15.0% pme mesh/force 1.032 Step Time 26068000 52136.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41848e+03 2.43412e+04 1.80005e+04 1.94134e+02 3.51835e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60591e+04 -1.73792e+03 -2.59830e+05 6.16274e+02 -1.44420e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56769e+04 -8.87427e+04 9.05833e+05 2.98015e+02 5.64639e+02 Constr. rmsd 3.16281e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 26068999 vol min/aver 0.335! load imb.: force 10.4% pme mesh/force 1.054 Step Time 26069000 52138.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52592e+03 2.40041e+04 1.78528e+04 1.71957e+02 3.39005e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62557e+04 -2.21738e+03 -2.59377e+05 6.05974e+02 -1.44787e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53005e+04 -8.94869e+04 9.05862e+05 2.96000e+02 -3.51539e+02 Constr. rmsd 3.01438e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26069999 vol min/aver 0.343! load imb.: force 14.1% pme mesh/force 1.090 Step Time 26070000 52140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62768e+03 2.43073e+04 1.79732e+04 1.93738e+02 3.38126e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63004e+04 -2.18698e+03 -2.59597e+05 6.16581e+02 -1.44384e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55542e+04 -8.88294e+04 9.06065e+05 2.97358e+02 -2.08253e+02 Constr. rmsd 2.91465e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26070999 vol min/aver 0.330! load imb.: force 10.3% pme mesh/force 1.081 Step Time 26071000 52142.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60430e+03 2.45585e+04 1.78687e+04 1.86889e+02 3.43238e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62769e+04 -2.42858e+03 -2.58893e+05 6.25436e+02 -1.43769e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52854e+04 -8.84834e+04 9.05974e+05 2.95919e+02 -1.86891e+02 Constr. rmsd 2.98094e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26071999 vol min/aver 0.331! load imb.: force 14.2% pme mesh/force 1.081 Step Time 26072000 52144.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58711e+03 2.42238e+04 1.78228e+04 1.43842e+02 3.31983e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62176e+04 -2.01205e+03 -2.59109e+05 5.97650e+02 -1.44208e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50679e+04 -8.91405e+04 9.06032e+05 2.94755e+02 -2.35211e+01 Constr. rmsd 2.81970e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26072999 vol min/aver 0.302! load imb.: force 10.6% pme mesh/force 1.090 Step Time 26073000 52146.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28071e+03 2.40842e+04 1.78441e+04 1.76610e+02 3.42399e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62940e+04 -2.54690e+03 -2.58849e+05 6.38464e+02 -1.44654e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43619e+04 -9.02920e+04 9.05889e+05 2.90976e+02 2.77657e+02 Constr. rmsd 3.07189e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26073999 vol min/aver 0.305! load imb.: force 8.8% pme mesh/force 1.050 Step Time 26074000 52148.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25424e+03 2.47568e+04 1.78854e+04 2.19144e+02 3.46592e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64852e+04 -3.04108e+03 -2.58170e+05 6.27785e+02 -1.43517e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53474e+04 -8.81697e+04 9.05959e+05 2.96251e+02 1.95033e+01 Constr. rmsd 3.11823e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26074999 vol min/aver 0.309! load imb.: force 11.6% pme mesh/force 1.037 Step Time 26075000 52150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56152e+03 2.49312e+04 1.78448e+04 1.88011e+02 3.26971e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60703e+04 -2.77248e+03 -2.58098e+05 6.01426e+02 -1.43404e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49512e+04 -8.84527e+04 9.05984e+05 2.94130e+02 -4.14586e+02 Constr. rmsd 3.01426e-06 DD step 26075999 vol min/aver 0.317 load imb.: force 11.7% pme mesh/force 1.115 Step Time 26076000 52152.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40719e+03 2.40029e+04 1.79073e+04 2.09264e+02 3.46886e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63629e+04 -2.71821e+03 -2.58229e+05 6.45667e+02 -1.43943e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58482e+04 -8.80949e+04 9.05897e+05 2.98932e+02 -2.98256e+02 Constr. rmsd 3.14828e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 26076999 vol min/aver 0.316! load imb.: force 9.4% pme mesh/force 1.059 Step Time 26077000 52154.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53285e+03 2.45301e+04 1.78118e+04 1.59821e+02 3.30407e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62167e+04 -2.21061e+03 -2.58975e+05 6.16203e+02 -1.44014e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52339e+04 -8.87797e+04 9.06014e+05 2.95644e+02 -1.05235e+02 Constr. rmsd 3.04445e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 26077999 vol min/aver 0.336! load imb.: force 10.9% pme mesh/force 1.055 Step Time 26078000 52156.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51314e+03 2.41038e+04 1.77754e+04 1.73143e+02 3.33114e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60857e+04 -2.41706e+03 -2.58464e+05 6.18142e+02 -1.44281e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55915e+04 -8.86896e+04 9.06094e+05 2.97558e+02 -3.00612e+02 Constr. rmsd 3.00158e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26078999 vol min/aver 0.329! load imb.: force 11.0% pme mesh/force 1.055 Step Time 26079000 52158.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45341e+03 2.42153e+04 1.79091e+04 1.79340e+02 3.43630e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63321e+04 -2.70324e+03 -2.58482e+05 5.76728e+02 -1.44083e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53677e+04 -8.87154e+04 9.06107e+05 2.96359e+02 -2.03562e+01 Constr. rmsd 3.00023e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26079999 vol min/aver 0.337! load imb.: force 10.4% pme mesh/force 1.079 Step Time 26080000 52160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62865e+03 2.40915e+04 1.79298e+04 2.17978e+02 3.49289e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66069e+04 -2.14151e+03 -2.59804e+05 6.04536e+02 -1.44373e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58165e+04 -8.85567e+04 9.06295e+05 2.98762e+02 -2.31283e+02 Constr. rmsd 3.00281e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26080999 vol min/aver 0.328! load imb.: force 23.4% pme mesh/force 0.993 Step Time 26081000 52162.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40093e+03 2.42199e+04 1.79283e+04 1.83150e+02 3.40705e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62530e+04 -1.99264e+03 -2.59661e+05 5.98216e+02 -1.44663e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46898e+04 -8.99732e+04 9.06266e+05 2.92731e+02 6.27571e+02 Constr. rmsd 2.95163e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26081999 vol min/aver 0.351! load imb.: force 11.2% pme mesh/force 1.114 Step Time 26082000 52164.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44802e+03 2.45354e+04 1.77152e+04 1.66705e+02 3.39021e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67305e+04 -2.37968e+03 -2.59726e+05 6.20156e+02 -1.44500e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55677e+04 -8.89319e+04 9.06512e+05 2.97430e+02 2.78594e+02 Constr. rmsd 3.04435e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 26082999 vol min/aver 0.329! load imb.: force 9.6% pme mesh/force 1.076 Step Time 26083000 52166.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63919e+03 2.43029e+04 1.77958e+04 1.86979e+02 3.40347e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66425e+04 -1.46287e+03 -2.59981e+05 6.13957e+02 -1.43859e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50210e+04 -8.88383e+04 9.06364e+05 2.94504e+02 6.14144e+01 Constr. rmsd 2.98158e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 26083999 vol min/aver 0.332! load imb.: force 10.6% pme mesh/force 1.090 Step Time 26084000 52168.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50465e+03 2.46053e+04 1.78291e+04 1.61389e+02 3.39550e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67597e+04 -2.32557e+03 -2.59331e+05 6.07118e+02 -1.43794e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47454e+04 -8.90488e+04 9.06440e+05 2.93029e+02 -1.41277e+02 Constr. rmsd 2.95659e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26084999 vol min/aver 0.347! load imb.: force 9.3% pme mesh/force 1.047 Step Time 26085000 52170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46352e+03 2.44373e+04 1.77984e+04 1.83549e+02 3.31678e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66483e+04 -3.35079e+03 -2.57608e+05 6.34977e+02 -1.43476e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55079e+04 -8.79679e+04 9.06280e+05 2.97110e+02 -2.51871e+02 Constr. rmsd 3.07960e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26085999 vol min/aver 0.342! load imb.: force 10.7% pme mesh/force 1.077 Step Time 26086000 52172.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39099e+03 2.47010e+04 1.79633e+04 1.77195e+02 3.30925e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65011e+04 -1.76403e+03 -2.59058e+05 6.43853e+02 -1.43136e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56766e+04 -8.74591e+04 9.06237e+05 2.98013e+02 -2.82123e+02 Constr. rmsd 3.00567e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26086999 vol min/aver 0.345! load imb.: force 13.5% pme mesh/force 1.080 Step Time 26087000 52174.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53557e+03 2.45050e+04 1.78310e+04 1.70661e+02 3.45989e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63857e+04 -2.02683e+03 -2.58580e+05 6.48479e+02 -1.43070e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54279e+04 -8.76424e+04 9.06167e+05 2.96682e+02 2.94998e+02 Constr. rmsd 3.10047e-06 DD step 26087999 vol min/aver 0.355 load imb.: force 9.3% pme mesh/force 1.076 Step Time 26088000 52176.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43365e+03 2.44121e+04 1.78555e+04 1.50775e+02 3.42700e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65751e+04 -2.01380e+03 -2.59067e+05 6.27882e+02 -1.43599e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58381e+04 -8.77604e+04 9.06345e+05 2.98878e+02 1.57882e+02 Constr. rmsd 2.94114e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26088999 vol min/aver 0.366! load imb.: force 13.6% pme mesh/force 1.086 Step Time 26089000 52178.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44637e+03 2.44492e+04 1.78406e+04 1.60546e+02 3.42902e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64459e+04 -1.33936e+03 -2.59904e+05 6.46677e+02 -1.43825e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55399e+04 -8.82847e+04 9.06536e+05 2.97282e+02 4.58065e+02 Constr. rmsd 2.99500e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 26089999 vol min/aver 0.351! load imb.: force 11.2% pme mesh/force 1.052 Step Time 26090000 52180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45164e+03 2.46624e+04 1.78553e+04 2.10166e+02 3.37948e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62343e+04 -1.85701e+03 -2.58725e+05 6.35821e+02 -1.43153e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46325e+04 -8.85201e+04 9.06605e+05 2.92424e+02 -1.26348e+02 Constr. rmsd 2.87263e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 26090999 vol min/aver 0.339! load imb.: force 8.6% pme mesh/force 1.083 Step Time 26091000 52182.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43037e+03 2.41410e+04 1.78573e+04 2.40639e+02 3.37525e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67415e+04 -1.85618e+03 -2.59672e+05 6.54910e+02 -1.44087e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57310e+04 -8.83563e+04 9.06518e+05 2.98304e+02 -6.54526e+01 Constr. rmsd 2.95574e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26091999 vol min/aver 0.341! load imb.: force 8.8% pme mesh/force 1.086 Step Time 26092000 52184.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37357e+03 2.44459e+04 1.78982e+04 1.67705e+02 3.42755e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65768e+04 -2.76210e+03 -2.58877e+05 6.04078e+02 -1.44146e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58480e+04 -8.82976e+04 9.06720e+05 2.98931e+02 3.91224e+02 Constr. rmsd 2.98829e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 26092999 vol min/aver 0.337! load imb.: force 11.3% pme mesh/force 1.087 Step Time 26093000 52186.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56164e+03 2.46202e+04 1.78565e+04 1.56107e+02 3.38561e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64461e+04 -2.40386e+03 -2.58155e+05 6.46237e+02 -1.42886e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56040e+04 -8.72822e+04 9.06714e+05 2.97625e+02 3.59899e+02 Constr. rmsd 3.02565e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 26093999 vol min/aver 0.359! load imb.: force 13.0% pme mesh/force 1.110 Step Time 26094000 52188.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57908e+03 2.46202e+04 1.81096e+04 1.87202e+02 3.44385e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65465e+04 -2.11621e+03 -2.59473e+05 6.54883e+02 -1.43448e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54658e+04 -8.79824e+04 9.06749e+05 2.96885e+02 5.25127e+01 Constr. rmsd 2.81883e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 26094999 vol min/aver 0.355! load imb.: force 10.1% pme mesh/force 1.072 Step Time 26095000 52190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62821e+03 2.47678e+04 1.78033e+04 1.87245e+02 3.39391e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64220e+04 -1.39194e+03 -2.59605e+05 6.36580e+02 -1.43158e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57378e+04 -8.74202e+04 9.06615e+05 2.98341e+02 1.05883e+02 Constr. rmsd 2.93982e-06 DD step 26095999 vol min/aver 0.358 load imb.: force 12.5% pme mesh/force 1.131 Step Time 26096000 52192.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48644e+03 2.47000e+04 1.79493e+04 1.68888e+02 3.36989e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65045e+04 -2.65949e+03 -2.58115e+05 6.62143e+02 -1.42934e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50259e+04 -8.79077e+04 9.06693e+05 2.94530e+02 -2.54014e+02 Constr. rmsd 3.00129e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26096999 vol min/aver 0.342! load imb.: force 12.4% pme mesh/force 1.056 Step Time 26097000 52194.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49571e+03 2.37638e+04 1.78393e+04 1.47287e+02 3.41200e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66454e+04 -1.56686e+03 -2.60044e+05 6.16725e+02 -1.44690e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52996e+04 -8.93907e+04 9.06678e+05 2.95995e+02 1.44736e+02 Constr. rmsd 3.02049e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26097999 vol min/aver 0.362! load imb.: force 14.1% pme mesh/force 1.080 Step Time 26098000 52196.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45281e+03 2.43155e+04 1.80027e+04 1.62702e+02 3.39274e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65416e+04 -2.06484e+03 -2.59761e+05 6.00267e+02 -1.44358e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50397e+04 -8.93178e+04 9.06787e+05 2.94604e+02 -1.76456e+02 Constr. rmsd 2.96823e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 26098999 vol min/aver 0.354! load imb.: force 13.7% pme mesh/force 1.054 Step Time 26099000 52198.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32310e+03 2.47614e+04 1.81824e+04 1.57805e+02 3.38359e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64290e+04 -2.47255e+03 -2.58757e+05 6.42366e+02 -1.43350e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55622e+04 -8.77874e+04 9.06777e+05 2.97401e+02 -2.87686e+02 Constr. rmsd 3.14919e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26099999 vol min/aver 0.343! load imb.: force 10.2% pme mesh/force 1.086 Step Time 26100000 52200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60967e+03 2.40872e+04 1.80201e+04 1.87705e+02 3.43665e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64204e+04 -1.88978e+03 -2.59275e+05 6.44352e+02 -1.43759e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56290e+04 -8.81302e+04 9.06876e+05 2.97758e+02 9.20150e+00 Constr. rmsd 3.06765e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 26100999 vol min/aver 0.317! load imb.: force 9.6% pme mesh/force 1.106 Step Time 26101000 52202.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41069e+03 2.41148e+04 1.78003e+04 1.87080e+02 3.38195e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66623e+04 -2.11774e+03 -2.59637e+05 6.38461e+02 -1.44559e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55710e+04 -8.89883e+04 9.06943e+05 2.97448e+02 1.69658e+02 Constr. rmsd 3.03834e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26101999 vol min/aver 0.316! load imb.: force 13.2% pme mesh/force 1.063 Step Time 26102000 52204.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56612e+03 2.36629e+04 1.77026e+04 1.60252e+02 3.37796e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67222e+04 -2.77639e+03 -2.59826e+05 6.18015e+02 -1.45792e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41288e+04 -9.16636e+04 9.07018e+05 2.89728e+02 1.04338e+01 Constr. rmsd 2.99383e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 26102999 vol min/aver 0.317! load imb.: force 10.0% pme mesh/force 1.131 Step Time 26103000 52206.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52183e+03 2.47061e+04 1.77435e+04 2.17153e+02 3.41671e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65749e+04 -2.36647e+03 -2.59714e+05 6.07730e+02 -1.44293e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44942e+04 -8.97987e+04 9.07136e+05 2.91684e+02 1.59137e+02 Constr. rmsd 2.98772e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 26103999 vol min/aver 0.326! load imb.: force 12.7% pme mesh/force 1.064 Step Time 26104000 52208.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48802e+03 2.45049e+04 1.77805e+04 1.79933e+02 3.37778e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66285e+04 -2.38888e+03 -2.58960e+05 6.32529e+02 -1.43757e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53254e+04 -8.84312e+04 9.07320e+05 2.96133e+02 3.22252e+02 Constr. rmsd 3.01268e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26104999 vol min/aver 0.338! load imb.: force 9.5% pme mesh/force 1.090 Step Time 26105000 52210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61018e+03 2.42045e+04 1.79592e+04 2.21051e+02 3.35350e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66764e+04 -2.59078e+03 -2.59368e+05 6.41185e+02 -1.44293e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56058e+04 -8.86874e+04 9.07266e+05 2.97634e+02 -3.22978e+02 Constr. rmsd 2.97395e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26105999 vol min/aver 0.337! load imb.: force 10.3% pme mesh/force 1.099 Step Time 26106000 52212.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50374e+03 2.44880e+04 1.79177e+04 1.94587e+02 3.40859e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66339e+04 -3.14745e+03 -2.58778e+05 6.38791e+02 -1.44140e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52081e+04 -8.89321e+04 9.07284e+05 2.95505e+02 -2.33839e+02 Constr. rmsd 3.00173e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26106999 vol min/aver 0.357! load imb.: force 9.8% pme mesh/force 1.080 Step Time 26107000 52214.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48953e+03 2.47730e+04 1.79269e+04 1.91277e+02 3.42250e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64328e+04 -2.21482e+03 -2.59753e+05 6.44936e+02 -1.44087e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47144e+04 -8.93726e+04 9.07321e+05 2.92863e+02 -3.54668e+00 Constr. rmsd 2.95915e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26107999 vol min/aver 0.351! load imb.: force 10.8% pme mesh/force 1.085 Step Time 26108000 52216.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42482e+03 2.41241e+04 1.78357e+04 1.81566e+02 3.35744e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65154e+04 -2.96049e+03 -2.58991e+05 6.39676e+02 -1.44873e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52349e+04 -8.96384e+04 9.07176e+05 2.95649e+02 9.72887e+01 Constr. rmsd 3.07293e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26108999 vol min/aver 0.354! load imb.: force 13.0% pme mesh/force 1.075 Step Time 26109000 52218.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43510e+03 2.42121e+04 1.79908e+04 1.64678e+02 3.45069e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64837e+04 -2.30177e+03 -2.59470e+05 6.13764e+02 -1.44421e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54697e+04 -8.89513e+04 9.07278e+05 2.96906e+02 5.07372e+02 Constr. rmsd 2.92910e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26109999 vol min/aver 0.367! load imb.: force 11.7% pme mesh/force 1.091 Step Time 26110000 52220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31842e+03 2.38818e+04 1.79401e+04 1.70775e+02 3.46671e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65518e+04 -2.89486e+03 -2.59023e+05 6.60104e+02 -1.44928e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52456e+04 -8.96825e+04 9.07300e+05 2.95706e+02 4.21969e+01 Constr. rmsd 2.88750e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26110999 vol min/aver 0.364! load imb.: force 12.4% pme mesh/force 1.084 Step Time 26111000 52222.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53351e+03 2.47476e+04 1.79957e+04 2.01919e+02 3.47041e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64946e+04 -1.91177e+03 -2.59469e+05 6.41137e+02 -1.43296e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58253e+04 -8.74702e+04 9.07350e+05 2.98809e+02 1.88463e+02 Constr. rmsd 3.03237e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26111999 vol min/aver 0.361! load imb.: force 13.9% pme mesh/force 1.083 Step Time 26112000 52224.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60381e+03 2.48363e+04 1.79365e+04 2.02428e+02 3.43719e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66483e+04 -2.09334e+03 -2.58911e+05 6.65630e+02 -1.42674e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58961e+04 -8.67783e+04 9.07226e+05 2.99188e+02 1.17774e+02 Constr. rmsd 3.04326e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26112999 vol min/aver 0.376! load imb.: force 12.3% pme mesh/force 1.076 Step Time 26113000 52226.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52443e+03 2.45311e+04 1.78747e+04 1.87983e+02 3.53911e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65135e+04 -2.29295e+03 -2.59072e+05 6.28201e+02 -1.43566e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57235e+04 -8.78428e+04 9.07476e+05 2.98264e+02 3.38157e+02 Constr. rmsd 3.07907e-06 DD step 26113999 vol min/aver 0.361 load imb.: force 11.7% pme mesh/force 1.071 Step Time 26114000 52228.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53472e+03 2.39934e+04 1.78971e+04 2.07103e+02 3.49098e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63115e+04 -1.87525e+03 -2.59761e+05 6.48603e+02 -1.44553e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53490e+04 -8.92040e+04 9.07593e+05 2.96260e+02 2.07486e+02 Constr. rmsd 2.87301e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26114999 vol min/aver 0.346! load imb.: force 10.5% pme mesh/force 1.068 Step Time 26115000 52230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36707e+03 2.44423e+04 1.78146e+04 1.33672e+02 3.43458e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63897e+04 -2.44939e+03 -2.58987e+05 6.32924e+02 -1.44221e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50541e+04 -8.91670e+04 9.07549e+05 2.94681e+02 1.57564e+01 Constr. rmsd 2.92026e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26115999 vol min/aver 0.361! load imb.: force 10.3% pme mesh/force 1.061 Step Time 26116000 52232.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54432e+03 2.44284e+04 1.79865e+04 1.85410e+02 3.42825e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63455e+04 -3.09602e+03 -2.57851e+05 6.39829e+02 -1.43389e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48659e+04 -8.85231e+04 9.07583e+05 2.93674e+02 -1.45434e+02 Constr. rmsd 2.99489e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26116999 vol min/aver 0.347! load imb.: force 8.7% pme mesh/force 1.098 Step Time 26117000 52234.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31817e+03 2.45785e+04 1.80737e+04 1.84358e+02 3.58319e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63847e+04 -2.60134e+03 -2.58182e+05 6.42433e+02 -1.43019e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47298e+04 -8.82889e+04 9.07643e+05 2.92945e+02 4.45512e+02 Constr. rmsd 3.02817e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26117999 vol min/aver 0.350! load imb.: force 13.3% pme mesh/force 1.059 Step Time 26118000 52236.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55158e+03 2.40065e+04 1.81480e+04 1.95532e+02 3.43407e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61747e+04 -2.42396e+03 -2.58936e+05 6.24480e+02 -1.44225e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59366e+04 -8.82888e+04 9.07603e+05 2.99405e+02 -1.11759e+01 Constr. rmsd 3.01822e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26118999 vol min/aver 0.339! load imb.: force 13.9% pme mesh/force 1.054 Step Time 26119000 52238.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39073e+03 2.41344e+04 1.81367e+04 2.08283e+02 3.58529e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62587e+04 -2.48007e+03 -2.58549e+05 6.09165e+02 -1.43706e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49380e+04 -8.87676e+04 9.07551e+05 2.94060e+02 4.95898e+02 Constr. rmsd 3.01069e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26119999 vol min/aver 0.361! load imb.: force 9.9% pme mesh/force 1.071 Step Time 26120000 52240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40001e+03 2.45366e+04 1.78788e+04 1.85421e+02 3.34273e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62837e+04 -2.38954e+03 -2.58644e+05 6.44674e+02 -1.43762e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54946e+04 -8.82672e+04 9.07638e+05 2.97039e+02 -1.19157e+02 Constr. rmsd 2.98708e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26120999 vol min/aver 0.363! load imb.: force 8.7% pme mesh/force 1.110 Step Time 26121000 52242.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53591e+03 2.43974e+04 1.81167e+04 2.33013e+02 3.42063e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64577e+04 -2.94135e+03 -2.58105e+05 6.46159e+02 -1.43239e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50639e+04 -8.81754e+04 9.07571e+05 2.94734e+02 -2.95706e+02 Constr. rmsd 3.08357e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26121999 vol min/aver 0.369! load imb.: force 10.5% pme mesh/force 1.064 Step Time 26122000 52244.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42959e+03 2.46358e+04 1.78910e+04 2.05338e+02 3.50300e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60933e+04 -3.14612e+03 -2.57750e+05 6.35236e+02 -1.43503e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56951e+04 -8.78079e+04 9.07718e+05 2.98112e+02 -8.28985e+01 Constr. rmsd 3.09508e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26122999 vol min/aver 0.362! load imb.: force 11.6% pme mesh/force 1.066 Step Time 26123000 52246.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36596e+03 2.46729e+04 1.81150e+04 2.05348e+02 3.41378e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63903e+04 -2.22584e+03 -2.59075e+05 6.45082e+02 -1.43492e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58827e+04 -8.76094e+04 9.07591e+05 2.99116e+02 -2.61800e+02 Constr. rmsd 2.88011e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 26123999 vol min/aver 0.385! load imb.: force 9.5% pme mesh/force 1.086 Step Time 26124000 52248.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55183e+03 2.44166e+04 1.79460e+04 1.66509e+02 3.41145e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63585e+04 -2.47450e+03 -2.58317e+05 6.30443e+02 -1.43310e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54267e+04 -8.78830e+04 9.07618e+05 2.96676e+02 -1.88294e+02 Constr. rmsd 3.15038e-06 DD step 26124999 vol min/aver 0.375 load imb.: force 11.7% pme mesh/force 1.100 Step Time 26125000 52250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58267e+03 2.41084e+04 1.80048e+04 1.90356e+02 3.47473e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65616e+04 -2.11347e+03 -2.58871e+05 6.34533e+02 -1.43427e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53018e+04 -8.81255e+04 9.07811e+05 2.96007e+02 1.82196e+02 Constr. rmsd 2.99980e-06 DD step 26125999 vol min/aver 0.360 load imb.: force 8.5% pme mesh/force 1.103 Step Time 26126000 52252.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41100e+03 2.41159e+04 1.82145e+04 1.58080e+02 3.53411e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63258e+04 -2.10523e+03 -2.59487e+05 6.29324e+02 -1.44203e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50605e+04 -8.91425e+04 9.07828e+05 2.94715e+02 -3.71312e+02 Constr. rmsd 3.17260e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26126999 vol min/aver 0.350! load imb.: force 8.3% pme mesh/force 1.100 Step Time 26127000 52254.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46648e+03 2.41636e+04 1.82417e+04 1.82370e+02 3.37213e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63962e+04 -3.14906e+03 -2.58129e+05 6.17108e+02 -1.43838e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50129e+04 -8.88252e+04 9.07911e+05 2.94460e+02 -6.99675e+01 Constr. rmsd 3.03592e-06 DD step 26127999 vol min/aver 0.352 load imb.: force 10.8% pme mesh/force 1.081 Step Time 26128000 52256.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46629e+03 2.43761e+04 1.81142e+04 2.15847e+02 3.57259e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66085e+04 -2.01412e+03 -2.59814e+05 6.40010e+02 -1.43835e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51723e+04 -8.86625e+04 9.07939e+05 2.95314e+02 -1.03429e+02 Constr. rmsd 2.98951e-06 DD step 26128999 vol min/aver 0.340 load imb.: force 9.1% pme mesh/force 1.100 Step Time 26129000 52258.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57433e+03 2.43673e+04 1.79427e+04 2.04199e+02 3.38499e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61724e+04 -1.83419e+03 -2.59653e+05 6.31872e+02 -1.44209e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54557e+04 -8.87538e+04 9.08019e+05 2.96831e+02 2.89666e+02 Constr. rmsd 3.06977e-06 DD step 26129999 vol min/aver 0.330 load imb.: force 13.3% pme mesh/force 1.094 Step Time 26130000 52260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37427e+03 2.40881e+04 1.78221e+04 1.88306e+02 3.50259e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63458e+04 -2.53750e+03 -2.58750e+05 6.46820e+02 -1.44319e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53061e+04 -8.90129e+04 9.08028e+05 2.96030e+02 -1.53666e+01 Constr. rmsd 2.92089e-06 DD step 26130999 vol min/aver 0.337 load imb.: force 8.4% pme mesh/force 1.074 Step Time 26131000 52262.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38170e+03 2.44636e+04 1.79863e+04 2.00386e+02 3.35644e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62691e+04 -2.90749e+03 -2.58725e+05 6.11104e+02 -1.44364e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51765e+04 -8.91875e+04 9.08118e+05 2.95336e+02 -3.43329e+02 Constr. rmsd 3.09498e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26131999 vol min/aver 0.329! load imb.: force 11.8% pme mesh/force 1.089 Step Time 26132000 52264.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52981e+03 2.44486e+04 1.80739e+04 1.69960e+02 3.42497e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62299e+04 -2.44720e+03 -2.59277e+05 6.12895e+02 -1.44234e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54161e+04 -8.88179e+04 9.08074e+05 2.96619e+02 -1.06339e+02 Constr. rmsd 2.98358e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 26132999 vol min/aver 0.325! load imb.: force 8.4% pme mesh/force 1.106 Step Time 26133000 52266.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42222e+03 2.46225e+04 1.79163e+04 1.74895e+02 3.31734e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62325e+04 -2.55003e+03 -2.59201e+05 6.47488e+02 -1.44418e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54244e+04 -8.89936e+04 9.08088e+05 2.96663e+02 2.07103e+01 Constr. rmsd 2.98506e-06 DD step 26133999 vol min/aver 0.327 load imb.: force 11.7% pme mesh/force 1.081 Step Time 26134000 52268.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62072e+03 2.44799e+04 1.80880e+04 1.48915e+02 3.54618e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63339e+04 -2.09973e+03 -2.58850e+05 6.01466e+02 -1.43131e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52937e+04 -8.78371e+04 9.08060e+05 2.95964e+02 -2.20882e+02 Constr. rmsd 2.99760e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 26134999 vol min/aver 0.331! load imb.: force 12.8% pme mesh/force 1.090 Step Time 26135000 52270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52821e+03 2.46962e+04 1.79475e+04 1.82785e+02 3.43131e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62307e+04 -2.75982e+03 -2.58225e+05 6.44017e+02 -1.43324e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51698e+04 -8.81539e+04 9.08202e+05 2.95301e+02 2.04213e+02 Constr. rmsd 3.07131e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 26135999 vol min/aver 0.327! load imb.: force 14.4% pme mesh/force 1.063 Step Time 26136000 52272.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45911e+03 2.42454e+04 1.80780e+04 2.07421e+02 3.56883e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64792e+04 -2.23044e+03 -2.59438e+05 5.96302e+02 -1.44034e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54727e+04 -8.85610e+04 9.08015e+05 2.96922e+02 1.37211e+02 Constr. rmsd 2.98573e-06 DD step 26136999 vol min/aver 0.338 load imb.: force 9.2% pme mesh/force 1.106 Step Time 26137000 52274.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43677e+03 2.42498e+04 1.78460e+04 2.25843e+02 3.41119e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64278e+04 -2.05745e+03 -2.58965e+05 6.71526e+02 -1.43754e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53390e+04 -8.84146e+04 9.08057e+05 2.96206e+02 2.79864e+02 Constr. rmsd 3.15855e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 26137999 vol min/aver 0.337! load imb.: force 12.0% pme mesh/force 1.059 Step Time 26138000 52276.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30773e+03 2.44253e+04 1.78350e+04 2.19620e+02 3.41535e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63733e+04 -1.98199e+03 -2.58973e+05 6.21687e+02 -1.43757e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54703e+04 -8.82865e+04 9.07898e+05 2.96909e+02 -6.78812e+01 Constr. rmsd 3.02556e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26138999 vol min/aver 0.348! load imb.: force 11.6% pme mesh/force 1.044 Step Time 26139000 52278.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49138e+03 2.40875e+04 1.77945e+04 1.79729e+02 3.46077e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65405e+04 -1.70939e+03 -2.59264e+05 6.03813e+02 -1.43815e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54816e+04 -8.83336e+04 9.08043e+05 2.96969e+02 1.54091e+02 Constr. rmsd 3.07605e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26139999 vol min/aver 0.365! load imb.: force 11.6% pme mesh/force 1.104 Step Time 26140000 52280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53505e+03 2.44302e+04 1.81239e+04 1.74789e+02 3.59719e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64650e+04 -2.08976e+03 -2.59503e+05 6.88051e+02 -1.43579e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55577e+04 -8.80211e+04 9.08132e+05 2.97377e+02 2.57712e+02 Constr. rmsd 2.97051e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 26140999 vol min/aver 0.381! load imb.: force 13.1% pme mesh/force 1.037 Step Time 26141000 52282.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38523e+03 2.41447e+04 1.79874e+04 1.89027e+02 3.41436e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65437e+04 -2.13110e+03 -2.59647e+05 5.94145e+02 -1.44520e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54078e+04 -8.91118e+04 9.08184e+05 2.96575e+02 -2.38302e+02 Constr. rmsd 2.94052e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26141999 vol min/aver 0.356! load imb.: force 10.4% pme mesh/force 1.072 Step Time 26142000 52284.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52370e+03 2.41440e+04 1.78749e+04 1.68981e+02 3.33749e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64160e+04 -1.13408e+03 -2.60688e+05 6.12934e+02 -1.44744e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50700e+04 -8.96737e+04 9.08454e+05 2.94766e+02 4.04642e+02 Constr. rmsd 3.00556e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26142999 vol min/aver 0.357! load imb.: force 11.9% pme mesh/force 1.072 Step Time 26143000 52286.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31977e+03 2.41570e+04 1.82100e+04 2.11984e+02 3.54406e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64432e+04 -2.40015e+03 -2.59795e+05 6.36041e+02 -1.44673e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46408e+04 -9.00323e+04 9.08467e+05 2.92469e+02 8.11033e+01 Constr. rmsd 2.94218e-06 DD step 26143999 vol min/aver 0.343 load imb.: force 11.2% pme mesh/force 1.082 Step Time 26144000 52288.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68993e+03 2.40433e+04 1.79768e+04 2.29863e+02 3.55599e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64701e+04 -1.46722e+03 -2.60442e+05 6.45107e+02 -1.44298e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49611e+04 -8.93368e+04 9.08380e+05 2.94183e+02 2.61557e+02 Constr. rmsd 3.14249e-06 DD step 26144999 vol min/aver 0.333 load imb.: force 8.5% pme mesh/force 1.091 Step Time 26145000 52290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50905e+03 2.43914e+04 1.78956e+04 2.05768e+02 3.42094e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63831e+04 -2.47305e+03 -2.59105e+05 6.36283e+02 -1.44136e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56310e+04 -8.85045e+04 9.08434e+05 2.97769e+02 -4.04401e+02 Constr. rmsd 2.96511e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26145999 vol min/aver 0.351! load imb.: force 9.2% pme mesh/force 1.078 Step Time 26146000 52292.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50869e+03 2.43066e+04 1.78982e+04 1.83296e+02 3.49180e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64143e+04 -2.23754e+03 -2.59355e+05 6.38543e+02 -1.44151e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53363e+04 -8.88145e+04 9.08471e+05 2.96192e+02 -1.77714e+02 Constr. rmsd 3.04728e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 26146999 vol min/aver 0.331! load imb.: force 13.9% pme mesh/force 1.112 Step Time 26147000 52294.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46433e+03 2.37940e+04 1.79188e+04 1.67339e+02 3.37417e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61892e+04 -3.29293e+03 -2.58390e+05 6.06705e+02 -1.45168e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49594e+04 -9.02086e+04 9.08468e+05 2.94174e+02 -2.88684e+02 Constr. rmsd 3.00335e-06 DD step 26147999 vol min/aver 0.335 load imb.: force 9.7% pme mesh/force 1.111 Step Time 26148000 52296.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51799e+03 2.44382e+04 1.78013e+04 1.50609e+02 3.49003e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63256e+04 -1.70124e+03 -2.59844e+05 5.78885e+02 -1.44242e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55073e+04 -8.87349e+04 9.08633e+05 2.97107e+02 3.66167e+02 Constr. rmsd 2.94921e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 26148999 vol min/aver 0.326! load imb.: force 7.9% pme mesh/force 1.092 Step Time 26149000 52298.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46507e+03 2.43992e+04 1.78810e+04 1.62332e+02 3.40683e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64930e+04 -2.44320e+03 -2.58842e+05 6.50456e+02 -1.43827e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59369e+04 -8.78902e+04 9.08623e+05 2.99407e+02 2.16812e+02 Constr. rmsd 3.07587e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26149999 vol min/aver 0.345! load imb.: force 10.0% pme mesh/force 1.061 Step Time 26150000 52300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65206e+03 2.46467e+04 1.77756e+04 1.78891e+02 3.46600e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64706e+04 -2.52806e+03 -2.59044e+05 6.41793e+02 -1.43741e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57164e+04 -8.80244e+04 9.08725e+05 2.98226e+02 -1.81573e+02 Constr. rmsd 3.03551e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26150999 vol min/aver 0.332! load imb.: force 9.4% pme mesh/force 1.066 Step Time 26151000 52302.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46835e+03 2.47171e+04 1.77748e+04 1.92903e+02 3.48300e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64020e+04 -1.30251e+03 -2.59712e+05 6.28471e+02 -1.43347e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54333e+04 -8.79141e+04 9.08825e+05 2.96711e+02 7.45935e+02 Constr. rmsd 3.11127e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26151999 vol min/aver 0.337! load imb.: force 11.8% pme mesh/force 1.073 Step Time 26152000 52304.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52771e+03 2.44472e+04 1.77758e+04 1.83444e+02 3.41492e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63470e+04 -2.54113e+03 -2.58661e+05 6.14060e+02 -1.43892e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50900e+04 -8.88023e+04 9.08735e+05 2.94873e+02 -4.33544e+01 Constr. rmsd 2.93880e-06 DD step 26152999 vol min/aver 0.332 load imb.: force 12.5% pme mesh/force 1.107 Step Time 26153000 52306.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44078e+03 2.43287e+04 1.78569e+04 1.77732e+02 3.42991e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63203e+04 -2.06523e+03 -2.59997e+05 6.49594e+02 -1.44858e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56387e+04 -8.92197e+04 9.08701e+05 2.97811e+02 -1.97365e+02 Constr. rmsd 3.07109e-06 DD step 26153999 vol min/aver 0.344 load imb.: force 9.1% pme mesh/force 1.080 Step Time 26154000 52308.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51099e+03 2.46054e+04 1.76835e+04 1.75873e+02 3.35000e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63202e+04 -2.03618e+03 -2.59972e+05 6.30305e+02 -1.44732e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52339e+04 -8.94978e+04 9.08847e+05 2.95644e+02 -3.58208e+01 Constr. rmsd 2.96661e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26154999 vol min/aver 0.343! load imb.: force 6.6% pme mesh/force 1.097 Step Time 26155000 52310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52680e+03 2.39258e+04 1.77178e+04 2.07412e+02 3.46207e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67003e+04 -1.62852e+03 -2.60644e+05 5.95728e+02 -1.45137e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50171e+04 -9.01198e+04 9.08999e+05 2.94483e+02 -9.15982e+01 Constr. rmsd 2.96865e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26155999 vol min/aver 0.328! load imb.: force 9.7% pme mesh/force 1.065 Step Time 26156000 52312.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42298e+03 2.49746e+04 1.79498e+04 2.35868e+02 3.38253e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62619e+04 -2.82691e+03 -2.58108e+05 5.89069e+02 -1.43118e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59291e+04 -8.71885e+04 9.09045e+05 2.99365e+02 -6.29540e+01 Constr. rmsd 2.95466e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26156999 vol min/aver 0.346! load imb.: force 10.5% pme mesh/force 1.061 Step Time 26157000 52314.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47572e+03 2.44777e+04 1.79600e+04 1.85272e+02 3.42961e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65605e+04 -2.48936e+03 -2.59168e+05 6.62930e+02 -1.43905e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58322e+04 -8.80731e+04 9.08951e+05 2.98846e+02 3.58511e+02 Constr. rmsd 3.00709e-06 DD step 26157999 vol min/aver 0.324 load imb.: force 10.7% pme mesh/force 1.069 Step Time 26158000 52316.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36197e+03 2.46604e+04 1.79672e+04 2.03919e+02 3.40739e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61667e+04 -1.29119e+03 -2.59694e+05 6.21751e+02 -1.43596e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46105e+04 -8.89855e+04 9.09075e+05 2.92307e+02 2.72787e+02 Constr. rmsd 3.01853e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26158999 vol min/aver 0.317! load imb.: force 10.0% pme mesh/force 1.084 Step Time 26159000 52318.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41556e+03 2.40610e+04 1.79700e+04 1.46786e+02 3.41263e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64560e+04 -2.27716e+03 -2.58840e+05 6.03080e+02 -1.44052e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42931e+04 -8.97592e+04 9.09074e+05 2.90608e+02 -3.09413e+02 Constr. rmsd 2.93309e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26159999 vol min/aver 0.320! load imb.: force 13.1% pme mesh/force 1.099 Step Time 26160000 52320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57813e+03 2.46330e+04 1.78150e+04 1.72214e+02 3.32519e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61878e+04 -2.11499e+03 -2.58965e+05 6.48989e+02 -1.43719e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50118e+04 -8.87075e+04 9.09186e+05 2.94455e+02 -2.74011e+02 Constr. rmsd 2.94101e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26160999 vol min/aver 0.300! load imb.: force 10.0% pme mesh/force 1.046 Step Time 26161000 52322.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49526e+03 2.44064e+04 1.79163e+04 1.82593e+02 3.39096e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63916e+04 -1.89015e+03 -2.59463e+05 6.10221e+02 -1.43960e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50298e+04 -8.89298e+04 9.09157e+05 2.94551e+02 1.44185e+02 Constr. rmsd 2.95670e-06 DD step 26161999 vol min/aver 0.302 load imb.: force 9.1% pme mesh/force 1.087 Step Time 26162000 52324.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56616e+03 2.42627e+04 1.80215e+04 1.94655e+02 3.47419e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60295e+04 -2.44129e+03 -2.59357e+05 6.52124e+02 -1.44597e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52113e+04 -8.93859e+04 9.09153e+05 2.95523e+02 -3.37373e+01 Constr. rmsd 3.05072e-06 DD step 26162999 vol min/aver 0.311 load imb.: force 7.4% pme mesh/force 1.091 Step Time 26163000 52326.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42453e+03 2.43930e+04 1.78218e+04 1.97791e+02 3.43827e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62564e+04 -2.56709e+03 -2.58965e+05 6.07036e+02 -1.44394e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50209e+04 -8.93727e+04 9.09155e+05 2.94504e+02 3.67622e+02 Constr. rmsd 3.12575e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 26163999 vol min/aver 0.289! load imb.: force 9.2% pme mesh/force 1.065 Step Time 26164000 52328.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48860e+03 2.39901e+04 1.79027e+04 1.45301e+02 3.49001e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61973e+04 -2.23931e+03 -2.59482e+05 6.09899e+02 -1.44898e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56079e+04 -8.92900e+04 9.09197e+05 2.97646e+02 1.24935e+01 Constr. rmsd 2.93804e-06 DD step 26164999 vol min/aver 0.287 load imb.: force 11.1% pme mesh/force 1.085 Step Time 26165000 52330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59748e+03 2.45540e+04 1.79368e+04 1.50247e+02 3.40470e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63190e+04 -2.24021e+03 -2.59473e+05 6.33320e+02 -1.44118e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51717e+04 -8.89459e+04 9.09314e+05 2.95311e+02 -3.87953e+02 Constr. rmsd 2.97135e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 26165999 vol min/aver 0.266! load imb.: force 10.7% pme mesh/force 1.068 Step Time 26166000 52332.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34165e+03 2.44167e+04 1.79340e+04 1.69530e+02 3.34477e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63470e+04 -2.20796e+03 -2.59299e+05 6.09585e+02 -1.44344e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57648e+04 -8.85791e+04 9.09310e+05 2.98485e+02 8.51026e+01 Constr. rmsd 3.01234e-06 DD step 26166999 vol min/aver 0.270 load imb.: force 10.7% pme mesh/force 1.073 Step Time 26167000 52334.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53781e+03 2.45091e+04 1.79423e+04 1.74734e+02 3.47697e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63925e+04 -1.96964e+03 -2.59895e+05 6.55092e+02 -1.44176e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59926e+04 -8.81832e+04 9.09400e+05 2.99705e+02 2.81491e+02 Constr. rmsd 3.08618e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 26167999 vol min/aver 0.276! load imb.: force 13.2% pme mesh/force 1.082 Step Time 26168000 52336.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35552e+03 2.44677e+04 1.80842e+04 1.78288e+02 3.44917e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61529e+04 -2.18832e+03 -2.58902e+05 6.71048e+02 -1.43732e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57964e+04 -8.79352e+04 9.09414e+05 2.98654e+02 4.76410e+01 Constr. rmsd 2.95464e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 26168999 vol min/aver 0.304! load imb.: force 10.7% pme mesh/force 1.074 Step Time 26169000 52338.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60318e+03 2.43252e+04 1.79541e+04 1.97300e+02 3.54442e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62182e+04 -2.64370e+03 -2.58066e+05 6.43341e+02 -1.43224e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63659e+04 -8.68579e+04 9.09448e+05 3.01703e+02 4.67149e+02 Constr. rmsd 3.13413e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26169999 vol min/aver 0.345! load imb.: force 11.0% pme mesh/force 1.055 Step Time 26170000 52340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60507e+03 2.43204e+04 1.80376e+04 1.54660e+02 3.41307e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61588e+04 -2.59872e+03 -2.57952e+05 6.30074e+02 -1.43231e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53745e+04 -8.78563e+04 9.09314e+05 2.96396e+02 -2.65205e+02 Constr. rmsd 2.95226e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26170999 vol min/aver 0.329! load imb.: force 13.5% pme mesh/force 1.107 Step Time 26171000 52342.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53282e+03 2.47213e+04 1.78727e+04 1.73039e+02 3.35402e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60863e+04 -2.38134e+03 -2.57956e+05 6.23855e+02 -1.42974e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59110e+04 -8.70628e+04 9.09381e+05 2.99268e+02 -1.69553e+02 Constr. rmsd 3.14872e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 26171999 vol min/aver 0.342! load imb.: force 11.6% pme mesh/force 1.062 Step Time 26172000 52344.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55521e+03 2.43055e+04 1.79531e+04 1.79917e+02 3.49460e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62530e+04 -2.85006e+03 -2.57888e+05 6.52810e+02 -1.43344e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56717e+04 -8.76720e+04 9.09465e+05 2.97987e+02 -3.99021e+01 Constr. rmsd 2.96201e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 26172999 vol min/aver 0.366! load imb.: force 10.1% pme mesh/force 1.090 Step Time 26173000 52346.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53081e+03 2.43359e+04 1.79398e+04 2.19566e+02 3.42629e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65557e+04 -2.26613e+03 -2.59427e+05 6.85613e+02 -1.44000e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60985e+04 -8.79015e+04 9.09572e+05 3.00272e+02 2.91775e+01 Constr. rmsd 3.08358e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 26173999 vol min/aver 0.335! load imb.: force 10.2% pme mesh/force 1.067 Step Time 26174000 52348.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43205e+03 2.46569e+04 1.79826e+04 1.85986e+02 3.34333e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63706e+04 -2.05366e+03 -2.59211e+05 6.56221e+02 -1.43637e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50800e+04 -8.85565e+04 9.09572e+05 2.94820e+02 1.18698e+02 Constr. rmsd 2.98943e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 26174999 vol min/aver 0.352! load imb.: force 11.5% pme mesh/force 1.081 Step Time 26175000 52350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35297e+03 2.41222e+04 1.80982e+04 1.87787e+02 3.46800e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62701e+04 -1.68039e+03 -2.60338e+05 6.11831e+02 -1.44908e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55793e+04 -8.93286e+04 9.09532e+05 2.97492e+02 3.64582e+01 Constr. rmsd 2.97702e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 26175999 vol min/aver 0.340! load imb.: force 13.3% pme mesh/force 1.105 Step Time 26176000 52352.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36716e+03 2.42505e+04 1.78548e+04 1.68628e+02 3.44115e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64824e+04 -2.62095e+03 -2.58464e+05 6.38081e+02 -1.43882e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49158e+04 -8.89662e+04 9.09599e+05 2.93941e+02 -3.99301e+02 Constr. rmsd 3.00166e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 26176999 vol min/aver 0.349! load imb.: force 9.8% pme mesh/force 1.096 Step Time 26177000 52354.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63636e+03 2.42297e+04 1.79326e+04 1.84627e+02 3.36366e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62113e+04 -2.40125e+03 -2.59053e+05 6.11881e+02 -1.44284e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53939e+04 -8.88905e+04 9.09695e+05 2.96500e+02 -3.92430e+02 Constr. rmsd 3.00675e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 26177999 vol min/aver 0.329! load imb.: force 10.0% pme mesh/force 1.078 Step Time 26178000 52356.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53372e+03 2.46503e+04 1.78334e+04 1.80815e+02 3.27735e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62418e+04 -2.31720e+03 -2.58973e+05 6.08111e+02 -1.43965e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59168e+04 -8.80478e+04 9.09772e+05 2.99299e+02 -8.94095e+00 Constr. rmsd 2.97394e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 26178999 vol min/aver 0.331! load imb.: force 8.7% pme mesh/force 1.064 Step Time 26179000 52358.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45503e+03 2.41432e+04 1.75330e+04 2.18297e+02 3.48308e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65717e+04 -2.42314e+03 -2.59827e+05 6.78739e+02 -1.45167e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56679e+04 -8.94995e+04 9.09833e+05 2.97967e+02 2.53918e+02 Constr. rmsd 3.03230e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 26179999 vol min/aver 0.327! load imb.: force 8.4% pme mesh/force 1.061 Step Time 26180000 52360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66739e+03 2.43935e+04 1.79052e+04 2.07123e+02 3.37219e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63489e+04 -2.31058e+03 -2.58901e+05 5.84270e+02 -1.43733e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45321e+04 -8.92012e+04 9.09916e+05 2.91887e+02 -4.65520e+01 Constr. rmsd 3.02160e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 26180999 vol min/aver 0.347! load imb.: force 9.0% pme mesh/force 1.065 Step Time 26181000 52362.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34138e+03 2.44715e+04 1.79838e+04 2.02095e+02 3.34330e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62955e+04 -2.25408e+03 -2.59606e+05 6.28308e+02 -1.44594e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51460e+04 -8.94482e+04 9.09888e+05 2.95173e+02 -3.21036e+02 Constr. rmsd 2.85819e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 26181999 vol min/aver 0.333! load imb.: force 13.3% pme mesh/force 1.056 Step Time 26182000 52364.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60167e+03 2.45546e+04 1.80233e+04 1.97441e+02 3.52329e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62709e+04 -2.24156e+03 -2.59271e+05 6.07500e+02 -1.43734e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52648e+04 -8.84694e+04 9.09876e+05 2.95809e+02 4.58713e+02 Constr. rmsd 2.98083e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 26182999 vol min/aver 0.373! load imb.: force 10.6% pme mesh/force 1.104 Step Time 26183000 52366.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53993e+03 2.45876e+04 1.79944e+04 1.90520e+02 3.45570e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62628e+04 -2.13587e+03 -2.59410e+05 5.96145e+02 -1.43919e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58728e+04 -8.80458e+04 9.09908e+05 2.99064e+02 8.43368e+01 Constr. rmsd 3.03131e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 26183999 vol min/aver 0.360! load imb.: force 10.4% pme mesh/force 1.100 Step Time 26184000 52368.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45748e+03 2.44738e+04 1.80339e+04 1.97348e+02 3.42637e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64442e+04 -2.12117e+03 -2.59082e+05 6.45743e+02 -1.43525e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57682e+04 -8.77563e+04 9.10002e+05 2.98504e+02 -1.42163e+02 Constr. rmsd 2.94150e-06 DD step 26184999 vol min/aver 0.357 load imb.: force 9.3% pme mesh/force 1.094 Step Time 26185000 52370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59066e+03 2.45834e+04 1.80627e+04 1.82202e+02 3.42519e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63076e+04 -1.99059e+03 -2.59470e+05 5.84657e+02 -1.43724e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61012e+04 -8.76231e+04 9.09970e+05 3.00286e+02 -2.41271e+02 Constr. rmsd 2.99070e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26185999 vol min/aver 0.369! load imb.: force 12.2% pme mesh/force 1.086 Step Time 26186000 52372.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31686e+03 2.47314e+04 1.79256e+04 1.87490e+02 3.46842e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64022e+04 -2.26539e+03 -2.58600e+05 6.05725e+02 -1.43228e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61417e+04 -8.70864e+04 9.09929e+05 3.00503e+02 1.34409e+02 Constr. rmsd 3.15326e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 26186999 vol min/aver 0.364! load imb.: force 8.5% pme mesh/force 1.102 Step Time 26187000 52374.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56119e+03 2.47315e+04 1.79919e+04 1.92623e+02 3.35391e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59980e+04 -2.85311e+03 -2.58932e+05 6.50299e+02 -1.44306e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54507e+04 -8.88549e+04 9.10056e+05 2.96804e+02 -3.94843e+02 Constr. rmsd 3.08894e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26187999 vol min/aver 0.369! load imb.: force 9.9% pme mesh/force 1.058 Step Time 26188000 52376.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57144e+03 2.43192e+04 1.78086e+04 1.64883e+02 3.38180e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61727e+04 -2.36559e+03 -2.59371e+05 6.05106e+02 -1.44713e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55683e+04 -8.91443e+04 9.10160e+05 2.97433e+02 -3.47746e+02 Constr. rmsd 3.09541e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26188999 vol min/aver 0.369! load imb.: force 13.8% pme mesh/force 1.020 Step Time 26189000 52378.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67293e+03 2.42324e+04 1.77390e+04 1.66330e+02 3.36081e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63151e+04 -2.50642e+03 -2.59462e+05 5.93274e+02 -1.44888e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49693e+04 -8.99191e+04 9.10189e+05 2.94228e+02 -1.98888e+02 Constr. rmsd 2.97299e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26189999 vol min/aver 0.371! load imb.: force 11.7% pme mesh/force 1.083 Step Time 26190000 52380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32099e+03 2.44404e+04 1.78147e+04 1.90493e+02 3.46181e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64443e+04 -2.88351e+03 -2.58608e+05 6.05653e+02 -1.44213e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55462e+04 -8.86666e+04 9.10281e+05 2.97315e+02 -1.50435e+02 Constr. rmsd 3.03254e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26190999 vol min/aver 0.374! load imb.: force 9.2% pme mesh/force 1.082 Step Time 26191000 52382.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56305e+03 2.50197e+04 1.79000e+04 1.84450e+02 3.38699e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61596e+04 -2.63707e+03 -2.58629e+05 5.79518e+02 -1.43473e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60177e+04 -8.74550e+04 9.10230e+05 2.99839e+02 -1.35997e+02 Constr. rmsd 2.99554e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26191999 vol min/aver 0.352! load imb.: force 9.2% pme mesh/force 1.100 Step Time 26192000 52384.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51591e+03 2.47696e+04 1.79617e+04 2.14798e+02 3.52791e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62271e+04 -1.80129e+03 -2.59522e+05 6.05642e+02 -1.43501e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62351e+04 -8.72655e+04 9.10162e+05 3.01002e+02 1.81390e+02 Constr. rmsd 3.05733e-06 DD step 26192999 vol min/aver 0.351 load imb.: force 8.0% pme mesh/force 1.057 Step Time 26193000 52386.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61215e+03 2.45485e+04 1.79239e+04 2.24455e+02 3.32548e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61075e+04 -2.36049e+03 -2.59616e+05 6.00507e+02 -1.44634e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54785e+04 -8.91552e+04 9.10264e+05 2.96953e+02 -3.60192e+02 Constr. rmsd 2.87668e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26193999 vol min/aver 0.365! load imb.: force 8.7% pme mesh/force 1.073 Step Time 26194000 52388.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31624e+03 2.45854e+04 1.78107e+04 1.62115e+02 3.34744e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62103e+04 -2.07495e+03 -2.58857e+05 6.03816e+02 -1.43896e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51458e+04 -8.87504e+04 9.10231e+05 2.95172e+02 -4.45469e+02 Constr. rmsd 3.02778e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26194999 vol min/aver 0.357! load imb.: force 9.8% pme mesh/force 1.068 Step Time 26195000 52390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50309e+03 2.41997e+04 1.78020e+04 1.89552e+02 3.47924e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64800e+04 -2.85291e+03 -2.58271e+05 6.26464e+02 -1.43844e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52568e+04 -8.85870e+04 9.10197e+05 2.95766e+02 -3.07006e+02 Constr. rmsd 3.12064e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26195999 vol min/aver 0.348! load imb.: force 13.2% pme mesh/force 1.078 Step Time 26196000 52392.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26689e+03 2.47822e+04 1.78797e+04 1.97527e+02 3.32892e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61398e+04 -2.58357e+03 -2.58784e+05 6.14645e+02 -1.44158e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56123e+04 -8.85453e+04 9.10499e+05 2.97669e+02 -2.52969e+02 Constr. rmsd 3.04954e-06 DD step 26196999 vol min/aver 0.354 load imb.: force 9.8% pme mesh/force 1.089 Step Time 26197000 52394.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58189e+03 2.46292e+04 1.78533e+04 1.59296e+02 3.51871e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62589e+04 -3.05418e+03 -2.58217e+05 6.50156e+02 -1.43620e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60427e+04 -8.75774e+04 9.10650e+05 2.99973e+02 2.07909e+01 Constr. rmsd 3.02617e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 26197999 vol min/aver 0.346! load imb.: force 13.4% pme mesh/force 1.092 Step Time 26198000 52396.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42402e+03 2.45943e+04 1.77843e+04 1.88484e+02 3.26483e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61125e+04 -2.38170e+03 -2.59436e+05 6.14767e+02 -1.44835e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49260e+04 -8.99091e+04 9.10740e+05 2.93995e+02 -2.63745e+01 Constr. rmsd 3.10769e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26198999 vol min/aver 0.353! load imb.: force 10.2% pme mesh/force 1.135 Step Time 26199000 52398.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52516e+03 2.45491e+04 1.77358e+04 1.94882e+02 3.45081e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60338e+04 -1.96071e+03 -2.59443e+05 6.39303e+02 -1.44274e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52094e+04 -8.90648e+04 9.10668e+05 2.95513e+02 3.82519e+02 Constr. rmsd 3.08725e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 26199999 vol min/aver 0.347! load imb.: force 11.0% pme mesh/force 1.062 Step Time 26200000 52400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45953e+03 2.40526e+04 1.77453e+04 1.43551e+02 3.46820e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61942e+04 -2.43006e+03 -2.59885e+05 6.71831e+02 -1.45580e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47669e+04 -9.08131e+04 9.10732e+05 2.93144e+02 2.38891e+02 Constr. rmsd 2.96459e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 26200999 vol min/aver 0.337! load imb.: force 8.8% pme mesh/force 1.116 Step Time 26201000 52402.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57944e+03 2.43806e+04 1.77726e+04 1.68432e+02 3.50748e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63801e+04 -2.74624e+03 -2.59780e+05 6.28644e+02 -1.45109e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58232e+04 -8.92854e+04 9.10786e+05 2.98798e+02 4.07054e+01 Constr. rmsd 2.97678e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26201999 vol min/aver 0.341! load imb.: force 9.0% pme mesh/force 1.094 Step Time 26202000 52404.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67193e+03 2.41343e+04 1.79884e+04 2.02554e+02 3.42157e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64048e+04 -2.09463e+03 -2.60087e+05 6.30040e+02 -1.44728e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51414e+04 -8.95863e+04 9.10812e+05 2.95148e+02 3.50823e+02 Constr. rmsd 3.01243e-06 DD step 26202999 vol min/aver 0.371 load imb.: force 10.1% pme mesh/force 1.102 Step Time 26203000 52406.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49698e+03 2.47385e+04 1.78067e+04 1.67413e+02 3.43229e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62242e+04 -2.86068e+03 -2.58779e+05 5.92940e+02 -1.44181e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52749e+04 -8.89060e+04 9.10845e+05 2.95863e+02 2.54225e+02 Constr. rmsd 3.14925e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26203999 vol min/aver 0.376! load imb.: force 10.8% pme mesh/force 1.119 Step Time 26204000 52408.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55324e+03 2.43488e+04 1.77468e+04 1.72915e+02 3.41000e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62361e+04 -1.59109e+03 -2.60650e+05 6.10084e+02 -1.45164e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56488e+04 -8.95149e+04 9.10847e+05 2.97864e+02 -1.84298e+02 Constr. rmsd 3.05677e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26204999 vol min/aver 0.376! load imb.: force 10.6% pme mesh/force 1.079 Step Time 26205000 52410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55211e+03 2.44196e+04 1.78399e+04 1.97865e+02 3.41354e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64059e+04 -2.31202e+03 -2.59307e+05 6.30467e+02 -1.44159e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57812e+04 -8.83781e+04 9.10824e+05 2.98573e+02 -3.30394e+02 Constr. rmsd 3.28371e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 26205999 vol min/aver 0.368! load imb.: force 10.1% pme mesh/force 1.095 Step Time 26206000 52412.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64229e+03 2.43342e+04 1.78281e+04 1.48636e+02 3.44581e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62331e+04 -2.29280e+03 -2.58982e+05 6.52417e+02 -1.43990e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53725e+04 -8.86172e+04 9.10914e+05 2.96385e+02 2.72587e+02 Constr. rmsd 2.87010e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26206999 vol min/aver 0.359! load imb.: force 11.5% pme mesh/force 1.099 Step Time 26207000 52414.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56639e+03 2.47927e+04 1.79090e+04 1.69281e+02 3.39882e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62754e+04 -1.99698e+03 -2.59202e+05 6.15478e+02 -1.43472e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55343e+04 -8.79380e+04 9.10806e+05 2.97251e+02 -2.18033e+01 Constr. rmsd 3.16491e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26207999 vol min/aver 0.369! load imb.: force 10.3% pme mesh/force 1.083 Step Time 26208000 52416.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64245e+03 2.40216e+04 1.80679e+04 1.85880e+02 3.51520e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63542e+04 -2.58917e+03 -2.58497e+05 6.08996e+02 -1.43690e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48921e+04 -8.87975e+04 9.10865e+05 2.93814e+02 1.30911e+02 Constr. rmsd 3.05561e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26208999 vol min/aver 0.355! load imb.: force 10.9% pme mesh/force 1.092 Step Time 26209000 52418.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50824e+03 2.43183e+04 1.77784e+04 1.96456e+02 3.48850e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62308e+04 -2.43305e+03 -2.58855e+05 6.14463e+02 -1.44153e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45544e+04 -8.95982e+04 9.10940e+05 2.92007e+02 3.53375e+02 Constr. rmsd 2.96942e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26209999 vol min/aver 0.354! load imb.: force 10.9% pme mesh/force 1.054 Step Time 26210000 52420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49943e+03 2.42622e+04 1.79506e+04 1.98895e+02 3.48538e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62963e+04 -1.51503e+03 -2.60236e+05 6.16583e+02 -1.44442e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55804e+04 -8.88613e+04 9.11060e+05 2.97498e+02 3.92478e+02 Constr. rmsd 3.01126e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 26210999 vol min/aver 0.343! load imb.: force 11.6% pme mesh/force 1.086 Step Time 26211000 52422.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58219e+03 2.43286e+04 1.78536e+04 1.93194e+02 3.36801e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61569e+04 -1.64874e+03 -2.59705e+05 6.12179e+02 -1.44260e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47991e+04 -8.94605e+04 9.10999e+05 2.93316e+02 5.85914e+01 Constr. rmsd 2.97734e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26211999 vol min/aver 0.360! load imb.: force 10.8% pme mesh/force 1.053 Step Time 26212000 52424.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40598e+03 2.43660e+04 1.78240e+04 1.64568e+02 3.25250e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62759e+04 -1.81085e+03 -2.60320e+05 6.64008e+02 -1.45178e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49382e+04 -9.02399e+04 9.11181e+05 2.94061e+02 8.39132e-01 Constr. rmsd 3.00149e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 26212999 vol min/aver 0.367! load imb.: force 9.6% pme mesh/force 1.114 Step Time 26213000 52426.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46202e+03 2.44734e+04 1.78873e+04 2.18296e+02 3.33692e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63287e+04 -2.00668e+03 -2.60154e+05 6.51875e+02 -1.44802e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50342e+04 -8.97675e+04 9.11261e+05 2.94575e+02 -9.87266e+01 Constr. rmsd 3.06881e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 26213999 vol min/aver 0.339! load imb.: force 10.2% pme mesh/force 1.097 Step Time 26214000 52428.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49071e+03 2.45094e+04 1.76971e+04 1.79189e+02 3.33163e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63803e+04 -2.19620e+03 -2.59597e+05 6.34909e+02 -1.44570e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55011e+04 -8.90688e+04 9.11105e+05 2.97074e+02 -4.38987e+01 Constr. rmsd 2.99157e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 26214999 vol min/aver 0.334! load imb.: force 11.9% pme mesh/force 1.095 Step Time 26215000 52430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48244e+03 2.42373e+04 1.80432e+04 1.97445e+02 3.48466e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63510e+04 -2.71862e+03 -2.58958e+05 6.11900e+02 -1.44269e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53978e+04 -8.88707e+04 9.11208e+05 2.96521e+02 -9.26581e+00 Constr. rmsd 2.92876e-06 DD step 26215999 vol min/aver 0.354 load imb.: force 8.6% pme mesh/force 1.083 Step Time 26216000 52432.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66916e+03 2.42660e+04 1.78500e+04 1.62224e+02 3.45076e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67075e+04 -2.27166e+03 -2.59625e+05 6.44459e+02 -1.44146e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57045e+04 -8.84419e+04 9.11389e+05 2.98163e+02 2.71221e+02 Constr. rmsd 3.05038e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 26216999 vol min/aver 0.319! load imb.: force 12.9% pme mesh/force 1.078 Step Time 26217000 52434.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43541e+03 2.41871e+04 1.77739e+04 1.64556e+02 3.42351e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65475e+04 -2.03159e+03 -2.60248e+05 6.33732e+02 -1.45113e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53240e+04 -8.97895e+04 9.11295e+05 2.96126e+02 -2.08979e+02 Constr. rmsd 2.96227e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26217999 vol min/aver 0.311! load imb.: force 12.5% pme mesh/force 1.069 Step Time 26218000 52436.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44588e+03 2.40124e+04 1.79605e+04 1.87162e+02 3.43452e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65132e+04 -1.16188e+03 -2.60498e+05 6.62594e+02 -1.44444e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45622e+04 -8.98816e+04 9.11274e+05 2.92048e+02 1.29361e+02 Constr. rmsd 2.94188e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 26218999 vol min/aver 0.331! load imb.: force 9.2% pme mesh/force 1.133 Step Time 26219000 52438.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31989e+03 2.46387e+04 1.80262e+04 1.50910e+02 3.40350e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64936e+04 -2.52317e+03 -2.58137e+05 6.17547e+02 -1.43010e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47623e+04 -8.82476e+04 9.11309e+05 2.93119e+02 2.67953e+02 Constr. rmsd 3.03966e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26219999 vol min/aver 0.348! load imb.: force 8.9% pme mesh/force 1.082 Step Time 26220000 52440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40596e+03 2.44368e+04 1.79517e+04 1.63532e+02 3.33540e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66057e+04 -2.50301e+03 -2.59086e+05 6.45181e+02 -1.44045e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53602e+04 -8.86845e+04 9.11291e+05 2.96320e+02 -3.61252e+02 Constr. rmsd 2.94083e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26220999 vol min/aver 0.349! load imb.: force 15.6% pme mesh/force 1.036 Step Time 26221000 52442.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58637e+03 2.35669e+04 1.79017e+04 1.85764e+02 3.46043e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66063e+04 -1.62068e+03 -2.60031e+05 6.20191e+02 -1.44725e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53458e+04 -8.93787e+04 9.11391e+05 2.96243e+02 2.42241e+02 Constr. rmsd 2.94492e-06 DD step 26221999 vol min/aver 0.346 load imb.: force 10.1% pme mesh/force 1.081 Step Time 26222000 52444.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54316e+03 2.38672e+04 1.79728e+04 1.98193e+02 3.47259e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66442e+04 -1.94531e+03 -2.59794e+05 6.28307e+02 -1.44413e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49460e+04 -8.94673e+04 9.11540e+05 2.94102e+02 1.02963e+02 Constr. rmsd 3.14346e-06 DD step 26222999 vol min/aver 0.346 load imb.: force 10.3% pme mesh/force 1.093 Step Time 26223000 52446.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48563e+03 2.42916e+04 1.79859e+04 2.24507e+02 3.40283e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63064e+04 -2.57994e+03 -2.58601e+05 6.49695e+02 -1.43834e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51637e+04 -8.86704e+04 9.11483e+05 2.95268e+02 6.19581e+01 Constr. rmsd 2.94976e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26223999 vol min/aver 0.347! load imb.: force 13.4% pme mesh/force 1.093 Step Time 26224000 52448.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63988e+03 2.40356e+04 1.79408e+04 1.83502e+02 3.45617e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63687e+04 -1.70606e+03 -2.60311e+05 6.10846e+02 -1.44782e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46921e+04 -9.00895e+04 9.11682e+05 2.92744e+02 1.03951e+02 Constr. rmsd 2.96769e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26224999 vol min/aver 0.362! load imb.: force 13.6% pme mesh/force 1.107 Step Time 26225000 52450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48229e+03 2.44379e+04 1.79211e+04 1.58120e+02 3.46797e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64757e+04 -2.56800e+03 -2.59051e+05 6.48578e+02 -1.44028e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49981e+04 -8.90295e+04 9.11727e+05 2.94381e+02 1.70953e+02 Constr. rmsd 2.90213e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 26225999 vol min/aver 0.370! load imb.: force 11.4% pme mesh/force 1.119 Step Time 26226000 52452.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60661e+03 2.46218e+04 1.78335e+04 2.07816e+02 3.50125e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64072e+04 -1.95180e+03 -2.58772e+05 6.29355e+02 -1.42916e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60455e+04 -8.68707e+04 9.11569e+05 2.99988e+02 2.12357e+02 Constr. rmsd 3.13614e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26226999 vol min/aver 0.337! load imb.: force 7.2% pme mesh/force 1.087 Step Time 26227000 52454.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55164e+03 2.46380e+04 1.78994e+04 1.65751e+02 3.30918e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62941e+04 -2.01741e+03 -2.59331e+05 6.11796e+02 -1.43878e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53593e+04 -8.85190e+04 9.11614e+05 2.96315e+02 -5.08303e+02 Constr. rmsd 2.96499e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26227999 vol min/aver 0.368! load imb.: force 8.9% pme mesh/force 1.092 Step Time 26228000 52456.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52396e+03 2.44400e+04 1.77217e+04 1.74365e+02 3.29339e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61374e+04 -2.76881e+03 -2.57924e+05 6.03587e+02 -1.43798e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56725e+04 -8.81260e+04 9.11604e+05 2.97991e+02 -5.25302e+02 Constr. rmsd 3.09605e-06 DD step 26228999 vol min/aver 0.378 load imb.: force 10.7% pme mesh/force 1.111 Step Time 26229000 52458.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54612e+03 2.41788e+04 1.78965e+04 1.79332e+02 3.41784e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63675e+04 -2.34925e+03 -2.58703e+05 6.57083e+02 -1.43809e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56700e+04 -8.81388e+04 9.11663e+05 2.97978e+02 -6.53163e+01 Constr. rmsd 2.94939e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26229999 vol min/aver 0.348! load imb.: force 9.5% pme mesh/force 1.067 Step Time 26230000 52460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72802e+03 2.44911e+04 1.77520e+04 1.97148e+02 3.40767e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64006e+04 -1.78722e+03 -2.59681e+05 6.34004e+02 -1.43858e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58143e+04 -8.80432e+04 9.11836e+05 2.98750e+02 -5.50371e+00 Constr. rmsd 3.07292e-06 DD step 26230999 vol min/aver 0.367 load imb.: force 11.2% pme mesh/force 1.092 Step Time 26231000 52462.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33451e+03 2.41645e+04 1.78550e+04 1.72990e+02 3.47724e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64829e+04 -1.57392e+03 -2.59884e+05 6.26107e+02 -1.44344e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55839e+04 -8.87605e+04 9.11765e+05 2.97517e+02 5.48095e+01 Constr. rmsd 3.13221e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26231999 vol min/aver 0.366! load imb.: force 10.6% pme mesh/force 1.091 Step Time 26232000 52464.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52467e+03 2.45443e+04 1.78560e+04 1.63629e+02 3.42041e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66330e+04 -2.00080e+03 -2.59334e+05 6.06743e+02 -1.43586e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54790e+04 -8.81068e+04 9.11822e+05 2.96956e+02 -2.46870e+02 Constr. rmsd 3.04927e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26232999 vol min/aver 0.347! load imb.: force 12.0% pme mesh/force 1.073 Step Time 26233000 52466.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51034e+03 2.46571e+04 1.77826e+04 1.99359e+02 3.38320e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64259e+04 -1.82171e+03 -2.59717e+05 6.15508e+02 -1.43965e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52248e+04 -8.87401e+04 9.11880e+05 2.95595e+02 1.73222e+02 Constr. rmsd 2.93453e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26233999 vol min/aver 0.350! load imb.: force 11.7% pme mesh/force 1.065 Step Time 26234000 52468.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38460e+03 2.46410e+04 1.79280e+04 1.72013e+02 3.46664e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62292e+04 -1.60863e+03 -2.59356e+05 6.18479e+02 -1.43525e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47775e+04 -8.87477e+04 9.11903e+05 2.93201e+02 1.24308e+02 Constr. rmsd 2.98079e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26234999 vol min/aver 0.339! load imb.: force 10.2% pme mesh/force 1.080 Step Time 26235000 52470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62527e+03 2.44575e+04 1.78785e+04 1.80883e+02 3.45585e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65438e+04 -1.97009e+03 -2.59472e+05 6.71135e+02 -1.43629e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50392e+04 -8.85900e+04 9.11886e+05 2.94602e+02 -2.61665e+01 Constr. rmsd 2.93668e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26235999 vol min/aver 0.345! load imb.: force 11.5% pme mesh/force 1.064 Step Time 26236000 52472.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69527e+03 2.49026e+04 1.77934e+04 1.88131e+02 3.40426e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64902e+04 -1.86730e+03 -2.59605e+05 6.49480e+02 -1.43349e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57617e+04 -8.75874e+04 9.11939e+05 2.98469e+02 -5.97095e+01 Constr. rmsd 3.01510e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26236999 vol min/aver 0.359! load imb.: force 10.4% pme mesh/force 1.084 Step Time 26237000 52474.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65867e+03 2.42941e+04 1.79241e+04 1.57428e+02 3.52110e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62859e+04 -1.25431e+03 -2.60012e+05 5.99307e+02 -1.43826e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59288e+04 -8.78972e+04 9.12071e+05 2.99363e+02 3.40936e+02 Constr. rmsd 3.04465e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26237999 vol min/aver 0.376! load imb.: force 9.8% pme mesh/force 1.132 Step Time 26238000 52476.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55757e+03 2.43168e+04 1.78891e+04 2.06613e+02 3.39790e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65905e+04 -3.18228e+03 -2.58027e+05 6.53061e+02 -1.43598e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52129e+04 -8.83847e+04 9.12092e+05 2.95531e+02 -2.72818e+02 Constr. rmsd 3.06810e-06 DD step 26238999 vol min/aver 0.358 load imb.: force 8.3% pme mesh/force 1.098 Step Time 26239000 52478.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52702e+03 2.47900e+04 1.78113e+04 1.81728e+02 3.56128e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63735e+04 -2.18335e+03 -2.59652e+05 6.22036e+02 -1.43968e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53556e+04 -8.86128e+04 9.12031e+05 2.96295e+02 1.15619e+02 Constr. rmsd 3.11293e-06 DD step 26239999 vol min/aver 0.346 load imb.: force 10.8% pme mesh/force 1.084 Step Time 26240000 52480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56336e+03 2.43177e+04 1.78749e+04 1.41087e+02 3.45845e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64386e+04 -2.76682e+03 -2.58643e+05 6.50755e+02 -1.43965e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56392e+04 -8.83258e+04 9.12026e+05 2.97813e+02 -4.20746e+02 Constr. rmsd 3.00884e-06 DD step 26240999 vol min/aver 0.360 load imb.: force 11.1% pme mesh/force 1.093 Step Time 26241000 52482.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60837e+03 2.46585e+04 1.81211e+04 1.62690e+02 3.47527e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63384e+04 -1.48412e+03 -2.59531e+05 6.37366e+02 -1.43013e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55698e+04 -8.74431e+04 9.11942e+05 2.97442e+02 -1.02910e+01 Constr. rmsd 2.97626e-06 DD step 26241999 vol min/aver 0.359 load imb.: force 11.0% pme mesh/force 1.099 Step Time 26242000 52484.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54398e+03 2.48152e+04 1.81038e+04 1.75810e+02 3.34325e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60450e+04 -1.77441e+03 -2.59428e+05 6.24492e+02 -1.43551e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58997e+04 -8.76516e+04 9.12074e+05 2.99207e+02 1.57856e+02 Constr. rmsd 3.08782e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26242999 vol min/aver 0.333! load imb.: force 10.7% pme mesh/force 1.072 Step Time 26243000 52486.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41696e+03 2.43371e+04 1.80455e+04 1.82211e+02 3.40857e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62708e+04 -1.50909e+03 -2.59550e+05 6.58686e+02 -1.43739e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50829e+04 -8.86562e+04 9.12052e+05 2.94835e+02 1.34375e+02 Constr. rmsd 2.91976e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26243999 vol min/aver 0.329! load imb.: force 9.4% pme mesh/force 1.071 Step Time 26244000 52488.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56656e+03 2.44565e+04 1.80598e+04 1.91616e+02 3.38982e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62547e+04 -2.44385e+03 -2.58606e+05 6.55682e+02 -1.43475e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51780e+04 -8.82970e+04 9.12211e+05 2.95345e+02 2.17093e+01 Constr. rmsd 2.95309e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 26244999 vol min/aver 0.358! load imb.: force 11.1% pme mesh/force 1.071 Step Time 26245000 52490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36402e+03 2.45376e+04 1.80104e+04 1.69753e+02 3.29400e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61377e+04 -2.10203e+03 -2.58511e+05 6.40340e+02 -1.43460e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53347e+04 -8.81250e+04 9.12084e+05 2.96183e+02 1.70144e+02 Constr. rmsd 3.01115e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26245999 vol min/aver 0.360! load imb.: force 11.4% pme mesh/force 1.051 Step Time 26246000 52492.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41538e+03 2.42879e+04 1.78599e+04 1.66667e+02 3.43635e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62325e+04 -3.00505e+03 -2.58318e+05 6.55763e+02 -1.44268e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50158e+04 -8.92525e+04 9.12294e+05 2.94476e+02 1.65204e+00 Constr. rmsd 3.00278e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26246999 vol min/aver 0.363! load imb.: force 10.3% pme mesh/force 1.095 Step Time 26247000 52494.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61986e+03 2.44595e+04 1.77732e+04 1.89735e+02 3.34175e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61976e+04 -2.27067e+03 -2.58808e+05 6.22141e+02 -1.43875e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46399e+04 -8.92349e+04 9.12456e+05 2.92464e+02 -6.14588e+02 Constr. rmsd 2.90807e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26247999 vol min/aver 0.355! load imb.: force 11.5% pme mesh/force 1.083 Step Time 26248000 52496.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34750e+03 2.41235e+04 1.77631e+04 1.74740e+02 3.36073e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62648e+04 -2.36682e+03 -2.59108e+05 6.50136e+02 -1.44791e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52386e+04 -8.95522e+04 9.12286e+05 2.95668e+02 -5.56718e+02 Constr. rmsd 2.96037e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26248999 vol min/aver 0.372! load imb.: force 12.7% pme mesh/force 1.108 Step Time 26249000 52498.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51260e+03 2.40711e+04 1.79186e+04 1.60431e+02 3.53199e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65360e+04 -1.54463e+03 -2.60000e+05 6.21784e+02 -1.44192e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48791e+04 -8.93126e+04 9.12295e+05 2.93745e+02 -9.86223e+01 Constr. rmsd 2.82279e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26249999 vol min/aver 0.342! load imb.: force 10.9% pme mesh/force 1.089 Step Time 26250000 52500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44076e+03 2.40133e+04 1.79382e+04 2.03644e+02 3.48765e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65531e+04 -1.85302e+03 -2.59870e+05 6.67910e+02 -1.44419e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53776e+04 -8.90412e+04 9.12396e+05 2.96413e+02 4.61291e+02 Constr. rmsd 2.95345e-06 DD step 26250999 vol min/aver 0.359 load imb.: force 14.8% pme mesh/force 1.057 Step Time 26251000 52502.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53019e+03 2.41819e+04 1.78401e+04 1.72811e+02 3.49007e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63805e+04 -2.11545e+03 -2.59850e+05 6.58971e+02 -1.44711e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50153e+04 -8.96958e+04 9.12564e+05 2.94473e+02 -7.94795e+00 Constr. rmsd 2.96215e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26251999 vol min/aver 0.334! load imb.: force 12.0% pme mesh/force 1.029 Step Time 26252000 52504.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42368e+03 2.45779e+04 1.80073e+04 1.92504e+02 3.38536e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62094e+04 -1.77074e+03 -2.60188e+05 6.40426e+02 -1.44522e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43303e+04 -9.01922e+04 9.12680e+05 2.90807e+02 -8.72621e+01 Constr. rmsd 2.94349e-06 DD step 26252999 vol min/aver 0.340 load imb.: force 12.2% pme mesh/force 1.054 Step Time 26253000 52506.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42577e+03 2.44986e+04 1.79826e+04 1.79449e+02 3.37496e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60846e+04 -2.46835e+03 -2.57961e+05 6.63336e+02 -1.43220e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53373e+04 -8.78826e+04 9.12590e+05 2.96197e+02 5.87029e+01 Constr. rmsd 2.95986e-06 DD step 26253999 vol min/aver 0.372 load imb.: force 11.1% pme mesh/force 1.079 Step Time 26254000 52508.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37751e+03 2.45442e+04 1.79191e+04 2.05834e+02 3.43854e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63988e+04 -2.18487e+03 -2.58817e+05 6.29440e+02 -1.43488e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64418e+04 -8.70465e+04 9.12670e+05 3.02109e+02 2.15685e+02 Constr. rmsd 3.05682e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26254999 vol min/aver 0.345! load imb.: force 9.7% pme mesh/force 1.095 Step Time 26255000 52510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55215e+03 2.43137e+04 1.80643e+04 1.84364e+02 3.44287e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62559e+04 -2.36786e+03 -2.59120e+05 6.46282e+02 -1.44029e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54269e+04 -8.86018e+04 9.12721e+05 2.96676e+02 8.09815e+01 Constr. rmsd 2.92707e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26255999 vol min/aver 0.361! load imb.: force 11.8% pme mesh/force 1.111 Step Time 26256000 52512.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42925e+03 2.43693e+04 1.77998e+04 1.41480e+02 3.41657e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65102e+04 -2.00880e+03 -2.59455e+05 6.01250e+02 -1.44196e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53795e+04 -8.88168e+04 9.12609e+05 2.96423e+02 2.19945e+02 Constr. rmsd 2.97827e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26256999 vol min/aver 0.372! load imb.: force 12.6% pme mesh/force 1.045 Step Time 26257000 52514.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35140e+03 2.43620e+04 1.79168e+04 1.70457e+02 3.53033e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64698e+04 -1.95801e+03 -2.60386e+05 6.50096e+02 -1.44893e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52695e+04 -8.96232e+04 9.12816e+05 2.95834e+02 -2.35723e+02 Constr. rmsd 2.92801e-06 DD step 26257999 vol min/aver 0.381 load imb.: force 10.3% pme mesh/force 1.079 Step Time 26258000 52516.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50319e+03 2.37543e+04 1.78287e+04 1.87516e+02 3.35399e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64995e+04 -2.18525e+03 -2.60204e+05 6.10922e+02 -1.45651e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43882e+04 -9.12630e+04 9.12771e+05 2.91117e+02 -3.82107e+02 Constr. rmsd 3.03310e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26258999 vol min/aver 0.377! load imb.: force 11.5% pme mesh/force 1.072 Step Time 26259000 52518.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41067e+03 2.40875e+04 1.76293e+04 1.58311e+02 3.33290e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65797e+04 -2.44303e+03 -2.59728e+05 6.48139e+02 -1.45325e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49542e+04 -9.03704e+04 9.12806e+05 2.94146e+02 -3.88281e+02 Constr. rmsd 3.03282e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26259999 vol min/aver 0.357! load imb.: force 12.2% pme mesh/force 1.104 Step Time 26260000 52520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61877e+03 2.41693e+04 1.79727e+04 1.75840e+02 3.40600e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64911e+04 -2.13664e+03 -2.59873e+05 6.44950e+02 -1.44531e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52837e+04 -8.92471e+04 9.12838e+05 2.95910e+02 -1.48010e+02 Constr. rmsd 3.06577e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26260999 vol min/aver 0.361! load imb.: force 11.4% pme mesh/force 1.079 Step Time 26261000 52522.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60378e+03 2.47307e+04 1.77551e+04 2.19187e+02 3.35041e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64058e+04 -2.31769e+03 -2.59553e+05 6.21547e+02 -1.44184e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54156e+04 -8.87682e+04 9.13012e+05 2.96616e+02 -2.22284e+02 Constr. rmsd 2.95380e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26261999 vol min/aver 0.360! load imb.: force 10.5% pme mesh/force 1.093 Step Time 26262000 52524.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30481e+03 2.43387e+04 1.79210e+04 1.72834e+02 3.51994e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63850e+04 -1.86221e+03 -2.58934e+05 6.35014e+02 -1.43519e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55135e+04 -8.80052e+04 9.12832e+05 2.97140e+02 5.22034e+02 Constr. rmsd 3.09983e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26262999 vol min/aver 0.356! load imb.: force 9.8% pme mesh/force 1.106 Step Time 26263000 52526.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52528e+03 2.43578e+04 1.79394e+04 1.66580e+02 3.43135e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61316e+04 -1.08696e+03 -2.60125e+05 6.70182e+02 -1.43990e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52990e+04 -8.86912e+04 9.12976e+05 2.95992e+02 5.66946e+02 Constr. rmsd 3.12767e-06 DD step 26263999 vol min/aver 0.355 load imb.: force 9.0% pme mesh/force 1.122 Step Time 26264000 52528.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55325e+03 2.40740e+04 1.79167e+04 1.77824e+02 3.43481e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63468e+04 -1.68422e+03 -2.60003e+05 5.86393e+02 -1.44597e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49740e+04 -8.96230e+04 9.12984e+05 2.94253e+02 -7.78058e+01 Constr. rmsd 2.96112e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 26264999 vol min/aver 0.358! load imb.: force 9.2% pme mesh/force 1.093 Step Time 26265000 52530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32261e+03 2.42952e+04 1.78137e+04 1.86824e+02 3.53143e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62064e+04 -2.15721e+03 -2.59339e+05 6.04456e+02 -1.44535e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51707e+04 -8.93647e+04 9.12996e+05 2.95305e+02 2.95093e+02 Constr. rmsd 2.98575e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26265999 vol min/aver 0.383! load imb.: force 9.1% pme mesh/force 1.079 Step Time 26266000 52532.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56780e+03 2.44563e+04 1.77873e+04 1.84335e+02 3.45137e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64588e+04 -1.25120e+03 -2.60828e+05 6.21784e+02 -1.44551e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57331e+04 -8.88182e+04 9.13155e+05 2.98315e+02 -1.56316e+02 Constr. rmsd 2.98639e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26266999 vol min/aver 0.363! load imb.: force 11.0% pme mesh/force 1.090 Step Time 26267000 52534.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42789e+03 2.42035e+04 1.77133e+04 2.03047e+02 3.52269e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63809e+04 -1.93353e+03 -2.59788e+05 6.48910e+02 -1.44621e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52154e+04 -8.94054e+04 9.13033e+05 2.95545e+02 1.60657e+02 Constr. rmsd 3.02748e-06 DD step 26267999 vol min/aver 0.364 load imb.: force 9.3% pme mesh/force 1.057 Step Time 26268000 52536.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40226e+03 2.42962e+04 1.77335e+04 2.17028e+02 3.45158e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63659e+04 -2.04627e+03 -2.59367e+05 5.75527e+02 -1.44372e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51901e+04 -8.91816e+04 9.13235e+05 2.95409e+02 3.40439e+02 Constr. rmsd 2.92567e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26268999 vol min/aver 0.381! load imb.: force 10.8% pme mesh/force 1.025 Step Time 26269000 52538.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50930e+03 2.41813e+04 1.77984e+04 1.85612e+02 3.45795e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66108e+04 -1.80506e+03 -2.60585e+05 6.27550e+02 -1.45019e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56766e+04 -8.93421e+04 9.13419e+05 2.98013e+02 4.90378e+02 Constr. rmsd 3.05809e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26269999 vol min/aver 0.368! load imb.: force 9.5% pme mesh/force 1.100 Step Time 26270000 52540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36939e+03 2.45499e+04 1.80343e+04 1.92457e+02 3.51966e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63502e+04 -2.34744e+03 -2.58841e+05 6.23282e+02 -1.43549e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53664e+04 -8.81829e+04 9.13388e+05 2.96353e+02 -4.39434e+01 Constr. rmsd 2.92532e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26270999 vol min/aver 0.381! load imb.: force 9.1% pme mesh/force 1.063 Step Time 26271000 52542.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40369e+03 2.44151e+04 1.79717e+04 2.14177e+02 3.40641e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63726e+04 -2.13248e+03 -2.59261e+05 6.28907e+02 -1.43981e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50224e+04 -8.89589e+04 9.13341e+05 2.94512e+02 7.47965e+01 Constr. rmsd 3.05457e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26271999 vol min/aver 0.355! load imb.: force 10.1% pme mesh/force 1.112 Step Time 26272000 52544.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56322e+03 2.43750e+04 1.79385e+04 1.83083e+02 3.32008e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62465e+04 -1.77982e+03 -2.60000e+05 6.20988e+02 -1.44533e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55819e+04 -8.89506e+04 9.13196e+05 2.97507e+02 -9.06552e+01 Constr. rmsd 3.09063e-06 DD step 26272999 vol min/aver 0.360 load imb.: force 13.4% pme mesh/force 1.100 Step Time 26273000 52546.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65458e+03 2.46115e+04 1.79250e+04 1.76644e+02 3.35323e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63275e+04 -1.23980e+03 -2.60687e+05 6.08111e+02 -1.44271e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55795e+04 -8.86912e+04 9.13345e+05 2.97493e+02 2.19291e+02 Constr. rmsd 3.03281e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26273999 vol min/aver 0.347! load imb.: force 11.9% pme mesh/force 1.072 Step Time 26274000 52548.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51800e+03 2.41421e+04 1.78005e+04 1.93459e+02 3.36720e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62596e+04 -2.20995e+03 -2.59453e+05 6.11251e+02 -1.44771e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55380e+04 -8.92332e+04 9.13427e+05 2.97271e+02 9.29625e+01 Constr. rmsd 3.02590e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26274999 vol min/aver 0.358! load imb.: force 10.2% pme mesh/force 1.088 Step Time 26275000 52550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40952e+03 2.45442e+04 1.80386e+04 1.86080e+02 3.44585e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59904e+04 -1.76070e+03 -2.59651e+05 6.08059e+02 -1.44189e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52361e+04 -8.89529e+04 9.13420e+05 2.95656e+02 3.16461e+02 Constr. rmsd 2.90096e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 26275999 vol min/aver 0.357! load imb.: force 10.5% pme mesh/force 1.117 Step Time 26276000 52552.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64216e+03 2.44139e+04 1.78066e+04 1.93685e+02 3.51301e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59314e+04 -2.42125e+03 -2.58285e+05 6.40973e+02 -1.43565e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53556e+04 -8.82092e+04 9.13485e+05 2.96295e+02 6.13519e+01 Constr. rmsd 3.04833e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26276999 vol min/aver 0.384! load imb.: force 11.6% pme mesh/force 1.092 Step Time 26277000 52554.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42603e+03 2.46795e+04 1.79551e+04 1.56971e+02 3.44927e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63048e+04 -2.55986e+03 -2.58931e+05 6.23159e+02 -1.43896e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56549e+04 -8.82415e+04 9.13473e+05 2.97897e+02 -1.44495e+02 Constr. rmsd 2.96721e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26277999 vol min/aver 0.354! load imb.: force 12.3% pme mesh/force 1.129 Step Time 26278000 52556.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57444e+03 2.43575e+04 1.77726e+04 1.87855e+02 3.49782e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62489e+04 -2.19104e+03 -2.58926e+05 6.44035e+02 -1.43834e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47558e+04 -8.90779e+04 9.13455e+05 2.93084e+02 -8.54384e+01 Constr. rmsd 2.94668e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 26278999 vol min/aver 0.369! load imb.: force 11.5% pme mesh/force 1.074 Step Time 26279000 52558.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.78095e+03 2.45496e+04 1.79158e+04 1.69933e+02 3.37661e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61036e+04 -2.16083e+03 -2.58394e+05 6.25470e+02 -1.43033e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58924e+04 -8.71409e+04 9.13621e+05 2.99168e+02 -3.61423e+01 Constr. rmsd 3.06918e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 26279999 vol min/aver 0.357! load imb.: force 12.8% pme mesh/force 1.080 Step Time 26280000 52560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64388e+03 2.44600e+04 1.81576e+04 2.24643e+02 3.51020e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60123e+04 -1.91521e+03 -2.59472e+05 6.34471e+02 -1.43744e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55431e+04 -8.82011e+04 9.13590e+05 2.97299e+02 -4.35716e+01 Constr. rmsd 2.91611e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26280999 vol min/aver 0.367! load imb.: force 14.4% pme mesh/force 1.105 Step Time 26281000 52562.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42013e+03 2.45068e+04 1.79031e+04 2.15991e+02 3.48116e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63383e+04 -2.66011e+03 -2.58502e+05 6.21775e+02 -1.43675e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57161e+04 -8.79592e+04 9.13601e+05 2.98225e+02 1.43327e+02 Constr. rmsd 2.95522e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26281999 vol min/aver 0.385! load imb.: force 9.5% pme mesh/force 1.107 Step Time 26282000 52564.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41865e+03 2.42413e+04 1.77199e+04 1.80479e+02 3.48826e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63802e+04 -2.36643e+03 -2.58468e+05 6.06990e+02 -1.43798e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52909e+04 -8.85073e+04 9.13511e+05 2.95948e+02 -4.32009e+02 Constr. rmsd 2.97056e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26282999 vol min/aver 0.389! load imb.: force 13.5% pme mesh/force 1.089 Step Time 26283000 52566.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64428e+03 2.42260e+04 1.79615e+04 1.94312e+02 3.41311e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64266e+04 -1.55168e+03 -2.59779e+05 6.63548e+02 -1.43802e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62100e+04 -8.75917e+04 9.13468e+05 3.00868e+02 5.58445e+01 Constr. rmsd 3.08108e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26283999 vol min/aver 0.369! load imb.: force 9.1% pme mesh/force 1.100 Step Time 26284000 52568.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50732e+03 2.41723e+04 1.79113e+04 1.73379e+02 3.48568e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64144e+04 -1.97983e+03 -2.59339e+05 6.35942e+02 -1.44018e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57359e+04 -8.82822e+04 9.13675e+05 2.98331e+02 6.97731e+02 Constr. rmsd 3.00189e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 26284999 vol min/aver 0.366! load imb.: force 13.0% pme mesh/force 1.059 Step Time 26285000 52570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59235e+03 2.45059e+04 1.79345e+04 2.06402e+02 3.45000e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62792e+04 -2.33422e+03 -2.58731e+05 6.36590e+02 -1.43460e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51301e+04 -8.83297e+04 9.13854e+05 2.95088e+02 5.73591e+02 Constr. rmsd 2.95486e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26285999 vol min/aver 0.373! load imb.: force 9.5% pme mesh/force 1.067 Step Time 26286000 52572.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50763e+03 2.43340e+04 1.78140e+04 1.69492e+02 3.48685e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63900e+04 -1.90176e+03 -2.59892e+05 5.93525e+02 -1.44499e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55264e+04 -8.89722e+04 9.13997e+05 2.97209e+02 5.48167e+02 Constr. rmsd 3.01063e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26286999 vol min/aver 0.352! load imb.: force 11.6% pme mesh/force 1.038 Step Time 26287000 52574.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58752e+03 2.45474e+04 1.81124e+04 2.17377e+02 3.44858e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65512e+04 -1.17785e+03 -2.60127e+05 6.40557e+02 -1.43199e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52482e+04 -8.79512e+04 9.13979e+05 2.95720e+02 2.64339e+02 Constr. rmsd 3.01535e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26287999 vol min/aver 0.351! load imb.: force 13.4% pme mesh/force 1.119 Step Time 26288000 52576.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60330e+03 2.40255e+04 1.78903e+04 1.92833e+02 3.45935e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66502e+04 -1.82872e+03 -2.60255e+05 5.93792e+02 -1.44669e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55063e+04 -8.91624e+04 9.14013e+05 2.97102e+02 -3.83304e+02 Constr. rmsd 3.06171e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26288999 vol min/aver 0.346! load imb.: force 10.7% pme mesh/force 1.069 Step Time 26289000 52578.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43437e+03 2.40837e+04 1.79550e+04 1.80892e+02 3.45846e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63836e+04 -2.00904e+03 -2.59923e+05 6.84329e+02 -1.44751e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54945e+04 -8.92570e+04 9.14118e+05 2.97038e+02 1.83812e+02 Constr. rmsd 3.01750e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26289999 vol min/aver 0.355! load imb.: force 11.0% pme mesh/force 1.061 Step Time 26290000 52580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54088e+03 2.41194e+04 1.81873e+04 1.76584e+02 3.47905e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63067e+04 -1.79226e+03 -2.59775e+05 6.10325e+02 -1.44147e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53154e+04 -8.88318e+04 9.14051e+05 2.96080e+02 2.59003e+02 Constr. rmsd 3.10712e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26290999 vol min/aver 0.352! load imb.: force 11.3% pme mesh/force 1.065 Step Time 26291000 52582.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45872e+03 2.44580e+04 1.79193e+04 2.11281e+02 3.37833e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64021e+04 -1.99225e+03 -2.59857e+05 6.34165e+02 -1.44387e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55492e+04 -8.88381e+04 9.14138e+05 2.97331e+02 3.08615e+02 Constr. rmsd 2.85930e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26291999 vol min/aver 0.373! load imb.: force 13.7% pme mesh/force 1.086 Step Time 26292000 52584.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44099e+03 2.44733e+04 1.81751e+04 1.56957e+02 3.44973e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61716e+04 -1.83984e+03 -2.59300e+05 6.04136e+02 -1.43668e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58981e+04 -8.77704e+04 9.14089e+05 2.99199e+02 3.64064e+02 Constr. rmsd 3.06641e-06 DD step 26292999 vol min/aver 0.368 load imb.: force 8.9% pme mesh/force 1.082 Step Time 26293000 52586.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41723e+03 2.43484e+04 1.78969e+04 1.84816e+02 3.49498e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63160e+04 -2.27835e+03 -2.59386e+05 6.01202e+02 -1.44405e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54133e+04 -8.89918e+04 9.14066e+05 2.96604e+02 -1.71584e+02 Constr. rmsd 2.88473e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26293999 vol min/aver 0.375! load imb.: force 9.2% pme mesh/force 1.098 Step Time 26294000 52588.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52091e+03 2.38718e+04 1.78977e+04 1.73759e+02 3.39851e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61968e+04 -1.53670e+03 -2.60357e+05 6.66224e+02 -1.45168e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45512e+04 -9.06168e+04 9.14175e+05 2.91989e+02 2.33847e+02 Constr. rmsd 2.94302e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26294999 vol min/aver 0.365! load imb.: force 14.7% pme mesh/force 1.088 Step Time 26295000 52590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51931e+03 2.40755e+04 1.79085e+04 1.90684e+02 3.39548e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62335e+04 -2.09020e+03 -2.60015e+05 6.49529e+02 -1.45132e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58387e+04 -8.92936e+04 9.14375e+05 2.98881e+02 1.40927e+02 Constr. rmsd 2.99467e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26295999 vol min/aver 0.362! load imb.: force 10.9% pme mesh/force 1.042 Step Time 26296000 52592.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44874e+03 2.41975e+04 1.78123e+04 2.02972e+02 3.48703e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65192e+04 -2.30211e+03 -2.59755e+05 6.32807e+02 -1.44756e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48139e+04 -8.99424e+04 9.14485e+05 2.93396e+02 4.37119e+02 Constr. rmsd 2.98369e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26296999 vol min/aver 0.353! load imb.: force 9.9% pme mesh/force 1.078 Step Time 26297000 52594.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59022e+03 2.42740e+04 1.79280e+04 1.82783e+02 3.49243e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60809e+04 -2.10751e+03 -2.59955e+05 6.42822e+02 -1.44871e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48565e+04 -9.00146e+04 9.14551e+05 2.93624e+02 -1.63222e+01 Constr. rmsd 3.07704e-06 DD step 26297999 vol min/aver 0.328 load imb.: force 10.7% pme mesh/force 1.086 Step Time 26298000 52596.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51978e+03 2.39268e+04 1.79971e+04 2.08874e+02 3.38800e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60065e+04 -2.22709e+03 -2.59684e+05 6.71760e+02 -1.45193e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52274e+04 -8.99652e+04 9.14551e+05 2.95609e+02 -3.35416e+01 Constr. rmsd 3.06901e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26298999 vol min/aver 0.337! load imb.: force 10.6% pme mesh/force 1.078 Step Time 26299000 52598.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68612e+03 2.44009e+04 1.77665e+04 1.51438e+02 3.41687e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66592e+04 -2.40061e+03 -2.59921e+05 5.90737e+02 -1.44650e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50197e+04 -8.96299e+04 9.14443e+05 2.94497e+02 -2.64613e+02 Constr. rmsd 2.88608e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26299999 vol min/aver 0.318! load imb.: force 14.6% pme mesh/force 1.091 Step Time 26300000 52600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35173e+03 2.42944e+04 1.78665e+04 1.80953e+02 3.32893e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60566e+04 -1.87320e+03 -2.59481e+05 5.65624e+02 -1.44709e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52778e+04 -8.94314e+04 9.14462e+05 2.95879e+02 4.33717e+01 Constr. rmsd 3.02257e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26300999 vol min/aver 0.333! load imb.: force 9.4% pme mesh/force 1.107 Step Time 26301000 52602.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52329e+03 2.41653e+04 1.78375e+04 1.86851e+02 3.49219e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64341e+04 -1.62890e+03 -2.60384e+05 5.73767e+02 -1.44800e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52859e+04 -8.95144e+04 9.14580e+05 2.95922e+02 4.35469e+02 Constr. rmsd 3.05892e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26301999 vol min/aver 0.334! load imb.: force 13.9% pme mesh/force 1.086 Step Time 26302000 52604.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49838e+03 2.41216e+04 1.78571e+04 1.80158e+02 3.47254e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62538e+04 -1.57823e+03 -2.60483e+05 6.01047e+02 -1.45076e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49862e+04 -9.00902e+04 9.14555e+05 2.94318e+02 4.51267e+02 Constr. rmsd 3.05884e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26302999 vol min/aver 0.337! load imb.: force 9.5% pme mesh/force 1.098 Step Time 26303000 52606.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50374e+03 2.43580e+04 1.78480e+04 1.76864e+02 3.33085e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61886e+04 -2.73406e+03 -2.59344e+05 5.96033e+02 -1.45076e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53925e+04 -8.96836e+04 9.14590e+05 2.96492e+02 -2.68325e+02 Constr. rmsd 3.09220e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26303999 vol min/aver 0.347! load imb.: force 12.7% pme mesh/force 1.076 Step Time 26304000 52608.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55480e+03 2.44464e+04 1.78258e+04 2.39288e+02 3.39625e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63098e+04 -2.30475e+03 -2.59386e+05 6.18666e+02 -1.44299e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44809e+04 -8.98185e+04 9.14657e+05 2.91613e+02 7.74557e+00 Constr. rmsd 2.93862e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26304999 vol min/aver 0.352! load imb.: force 10.9% pme mesh/force 1.083 Step Time 26305000 52610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57439e+03 2.46657e+04 1.78031e+04 1.81223e+02 3.37304e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63275e+04 -2.39977e+03 -2.58771e+05 6.24948e+02 -1.43621e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62686e+04 -8.73525e+04 9.14661e+05 3.01182e+02 -1.93737e+02 Constr. rmsd 3.13992e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26305999 vol min/aver 0.353! load imb.: force 10.2% pme mesh/force 1.075 Step Time 26306000 52612.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38294e+03 2.45179e+04 1.79165e+04 1.80523e+02 3.35248e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62389e+04 -2.98610e+03 -2.59126e+05 5.99226e+02 -1.44924e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57724e+04 -8.91514e+04 9.14815e+05 2.98526e+02 -2.62907e+02 Constr. rmsd 2.99299e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26306999 vol min/aver 0.361! load imb.: force 12.1% pme mesh/force 1.056 Step Time 26307000 52614.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59986e+03 2.46753e+04 1.78186e+04 1.67550e+02 3.35079e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62002e+04 -1.69986e+03 -2.60137e+05 5.94962e+02 -1.44430e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59305e+04 -8.84991e+04 9.14790e+05 2.99372e+02 1.62896e+02 Constr. rmsd 2.97100e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26307999 vol min/aver 0.363! load imb.: force 8.7% pme mesh/force 1.077 Step Time 26308000 52616.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48289e+03 2.44299e+04 1.78444e+04 1.80388e+02 3.45511e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64775e+04 -2.17728e+03 -2.59395e+05 6.00602e+02 -1.44101e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51414e+04 -8.89600e+04 9.14821e+05 2.95149e+02 3.57052e+02 Constr. rmsd 3.04539e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 26308999 vol min/aver 0.347! load imb.: force 10.4% pme mesh/force 1.086 Step Time 26309000 52618.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53703e+03 2.44076e+04 1.78952e+04 2.02934e+02 3.36305e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62321e+04 -2.03791e+03 -2.59430e+05 6.25472e+02 -1.44204e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55360e+04 -8.86683e+04 9.14855e+05 2.97261e+02 -5.94333e+02 Constr. rmsd 3.06140e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26309999 vol min/aver 0.357! load imb.: force 9.5% pme mesh/force 1.057 Step Time 26310000 52620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.76853e+03 2.42522e+04 1.79910e+04 1.53700e+02 3.38825e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60173e+04 -1.98799e+03 -2.59332e+05 6.31531e+02 -1.44118e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51681e+04 -8.89497e+04 9.14735e+05 2.95291e+02 -5.10052e+02 Constr. rmsd 3.05890e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26310999 vol min/aver 0.357! load imb.: force 10.9% pme mesh/force 1.093 Step Time 26311000 52622.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52633e+03 2.44990e+04 1.78892e+04 2.01715e+02 3.40199e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60498e+04 -1.78829e+03 -2.59014e+05 6.46035e+02 -1.43588e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54591e+04 -8.81289e+04 9.14733e+05 2.96849e+02 1.84924e+02 Constr. rmsd 3.11891e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26311999 vol min/aver 0.360! load imb.: force 12.1% pme mesh/force 1.036 Step Time 26312000 52624.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40677e+03 2.45440e+04 1.79813e+04 1.77720e+02 3.42069e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62855e+04 -2.78774e+03 -2.58122e+05 5.80839e+02 -1.43513e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51824e+04 -8.83309e+04 9.14805e+05 2.95368e+02 -1.89910e+02 Constr. rmsd 2.93519e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26312999 vol min/aver 0.358! load imb.: force 11.2% pme mesh/force 1.104 Step Time 26313000 52626.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33172e+03 2.43843e+04 1.80266e+04 1.75214e+02 3.50113e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63209e+04 -1.48259e+03 -2.59351e+05 6.28929e+02 -1.43465e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58712e+04 -8.75936e+04 9.14741e+05 2.99055e+02 4.64945e+02 Constr. rmsd 3.10625e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26313999 vol min/aver 0.341! load imb.: force 15.5% pme mesh/force 1.096 Step Time 26314000 52628.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51550e+03 2.46534e+04 1.79702e+04 1.85195e+02 3.45809e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61592e+04 -2.03903e+03 -2.59197e+05 6.16342e+02 -1.43678e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54265e+04 -8.82513e+04 9.14839e+05 2.96675e+02 2.47598e+02 Constr. rmsd 2.93490e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26314999 vol min/aver 0.322! load imb.: force 11.7% pme mesh/force 1.056 Step Time 26315000 52630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54731e+03 2.45643e+04 1.78266e+04 1.98222e+02 3.35249e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60735e+04 -2.14815e+03 -2.58457e+05 6.71352e+02 -1.43371e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56804e+04 -8.76907e+04 9.14829e+05 2.98034e+02 2.64212e+02 Constr. rmsd 3.11095e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26315999 vol min/aver 0.313! load imb.: force 13.7% pme mesh/force 1.059 Step Time 26316000 52632.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.73216e+03 2.46614e+04 1.76459e+04 2.07161e+02 3.39185e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61816e+04 -2.66458e+03 -2.58602e+05 6.62244e+02 -1.43784e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57910e+04 -8.79933e+04 9.14867e+05 2.98626e+02 -2.87789e+02 Constr. rmsd 2.95715e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26316999 vol min/aver 0.343! load imb.: force 12.5% pme mesh/force 1.052 Step Time 26317000 52634.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37832e+03 2.44088e+04 1.79066e+04 2.05391e+02 3.42454e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62417e+04 -2.40678e+03 -2.58412e+05 6.46277e+02 -1.43607e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51380e+04 -8.84687e+04 9.15019e+05 2.95130e+02 -5.97792e+01 Constr. rmsd 3.04269e-06 DD step 26317999 vol min/aver 0.355 load imb.: force 11.1% pme mesh/force 1.092 Step Time 26318000 52636.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36020e+03 2.43874e+04 1.78992e+04 1.88467e+02 3.40979e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62669e+04 -2.61204e+03 -2.59027e+05 6.08463e+02 -1.44519e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53181e+04 -8.92010e+04 9.15200e+05 2.96094e+02 1.96080e+02 Constr. rmsd 2.95105e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 26318999 vol min/aver 0.359! load imb.: force 9.4% pme mesh/force 1.060 Step Time 26319000 52638.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50770e+03 2.44618e+04 1.79498e+04 1.64257e+02 3.44551e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61340e+04 -2.63143e+03 -2.58854e+05 6.29230e+02 -1.44193e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48523e+04 -8.93409e+04 9.15356e+05 2.93601e+02 -1.53905e+02 Constr. rmsd 2.99115e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 26319999 vol min/aver 0.357! load imb.: force 11.9% pme mesh/force 1.128 Step Time 26320000 52640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49402e+03 2.45486e+04 1.80401e+04 1.93534e+02 3.47517e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61329e+04 -2.31851e+03 -2.59279e+05 6.47676e+02 -1.44065e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50682e+04 -8.89970e+04 9.15343e+05 2.94757e+02 2.17125e+01 Constr. rmsd 2.83690e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26320999 vol min/aver 0.379! load imb.: force 9.5% pme mesh/force 1.095 Step Time 26321000 52642.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57688e+03 2.44506e+04 1.79654e+04 1.79786e+02 3.48859e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60793e+04 -2.32606e+03 -2.59526e+05 6.52623e+02 -1.44459e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59752e+04 -8.84838e+04 9.15408e+05 2.99611e+02 9.38701e+01 Constr. rmsd 3.02287e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26321999 vol min/aver 0.376! load imb.: force 13.8% pme mesh/force 1.098 Step Time 26322000 52644.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47156e+03 2.47693e+04 1.80360e+04 1.61750e+02 3.38482e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59468e+04 -2.41070e+03 -2.59230e+05 6.52907e+02 -1.44217e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62911e+04 -8.79260e+04 9.15374e+05 3.01302e+02 3.71530e+02 Constr. rmsd 2.99163e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26322999 vol min/aver 0.392! load imb.: force 8.2% pme mesh/force 1.086 Step Time 26323000 52646.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48180e+03 2.49767e+04 1.80675e+04 1.92787e+02 3.38672e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60786e+04 -1.84358e+03 -2.59321e+05 6.62269e+02 -1.43318e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61223e+04 -8.71959e+04 9.15480e+05 3.00399e+02 1.10266e+02 Constr. rmsd 3.02117e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26323999 vol min/aver 0.377! load imb.: force 10.9% pme mesh/force 1.037 Step Time 26324000 52648.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45375e+03 2.44913e+04 1.80363e+04 1.99152e+02 3.35066e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61611e+04 -1.88385e+03 -2.60037e+05 6.29543e+02 -1.44599e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57858e+04 -8.88136e+04 9.15471e+05 2.98598e+02 5.09299e+02 Constr. rmsd 3.09512e-06 DD step 26324999 vol min/aver 0.381 load imb.: force 12.6% pme mesh/force 1.048 Step Time 26325000 52650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47759e+03 2.49379e+04 1.79890e+04 1.61492e+02 3.36865e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61652e+04 -2.50337e+03 -2.59058e+05 6.16193e+02 -1.43845e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48378e+04 -8.90073e+04 9.15479e+05 2.93523e+02 1.54256e+02 Constr. rmsd 3.02132e-06 DD step 26325999 vol min/aver 0.376 load imb.: force 11.2% pme mesh/force 1.064 Step Time 26326000 52652.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46404e+03 2.41362e+04 1.80557e+04 2.08617e+02 3.31049e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61602e+04 -2.27893e+03 -2.59492e+05 6.34375e+02 -1.44802e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52780e+04 -8.95236e+04 9.15637e+05 2.95880e+02 -3.63057e+02 Constr. rmsd 2.95872e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26326999 vol min/aver 0.376! load imb.: force 9.3% pme mesh/force 1.049 Step Time 26327000 52654.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37768e+03 2.46536e+04 1.80186e+04 2.13895e+02 3.39746e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61420e+04 -2.26217e+03 -2.59866e+05 6.34334e+02 -1.44691e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49872e+04 -8.97036e+04 9.15740e+05 2.94323e+02 -8.38777e+01 Constr. rmsd 2.90613e-06 DD step 26327999 vol min/aver 0.375 load imb.: force 13.2% pme mesh/force 1.116 Step Time 26328000 52656.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35186e+03 2.39701e+04 1.79629e+04 1.84810e+02 3.41349e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61940e+04 -2.21412e+03 -2.59672e+05 6.19515e+02 -1.45189e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52897e+04 -8.98994e+04 9.15721e+05 2.95942e+02 3.97603e+02 Constr. rmsd 3.14893e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26328999 vol min/aver 0.374! load imb.: force 9.6% pme mesh/force 1.092 Step Time 26329000 52658.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51679e+03 2.46148e+04 1.79886e+04 1.61018e+02 3.44410e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61212e+04 -2.09923e+03 -2.60032e+05 5.98502e+02 -1.44686e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53582e+04 -8.93276e+04 9.15787e+05 2.96309e+02 2.20886e+02 Constr. rmsd 2.88083e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26329999 vol min/aver 0.377! load imb.: force 11.6% pme mesh/force 1.059 Step Time 26330000 52660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53700e+03 2.42322e+04 1.77986e+04 1.63297e+02 3.38681e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61865e+04 -2.92063e+03 -2.58619e+05 6.38706e+02 -1.44597e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54321e+04 -8.91648e+04 9.15755e+05 2.96704e+02 7.52629e+01 Constr. rmsd 3.13932e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26330999 vol min/aver 0.374! load imb.: force 11.8% pme mesh/force 1.074 Step Time 26331000 52662.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39521e+03 2.42105e+04 1.78990e+04 1.72731e+02 3.49036e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61396e+04 -2.60376e+03 -2.58028e+05 6.31567e+02 -1.43692e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55410e+04 -8.81514e+04 9.15867e+05 2.97287e+02 -6.32654e+01 Constr. rmsd 3.00816e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26331999 vol min/aver 0.364! load imb.: force 8.1% pme mesh/force 1.087 Step Time 26332000 52664.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46167e+03 2.42460e+04 1.78630e+04 2.16500e+02 3.45808e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63703e+04 -2.77535e+03 -2.58715e+05 6.66235e+02 -1.44208e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62860e+04 -8.79221e+04 9.15844e+05 3.01275e+02 5.46489e+02 Constr. rmsd 2.99206e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26332999 vol min/aver 0.361! load imb.: force 8.3% pme mesh/force 1.094 Step Time 26333000 52666.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46989e+03 2.44062e+04 1.79536e+04 1.59898e+02 3.33178e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61691e+04 -2.39382e+03 -2.58861e+05 6.29919e+02 -1.44134e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53950e+04 -8.87393e+04 9.15856e+05 2.96506e+02 4.38945e+02 Constr. rmsd 3.09168e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26333999 vol min/aver 0.365! load imb.: force 10.5% pme mesh/force 1.093 Step Time 26334000 52668.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53713e+03 2.44251e+04 1.77581e+04 1.85783e+02 3.47833e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64310e+04 -2.73539e+03 -2.58937e+05 6.23150e+02 -1.44234e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51791e+04 -8.90550e+04 9.15890e+05 2.95350e+02 4.88376e+02 Constr. rmsd 2.88062e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26334999 vol min/aver 0.350! load imb.: force 9.7% pme mesh/force 1.145 Step Time 26335000 52670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63303e+03 2.44081e+04 1.78807e+04 1.97812e+02 3.40887e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62537e+04 -2.32406e+03 -2.58815e+05 6.23426e+02 -1.43733e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51166e+04 -8.86164e+04 9.15807e+05 2.95016e+02 -2.82748e+02 Constr. rmsd 2.98469e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26335999 vol min/aver 0.351! load imb.: force 13.4% pme mesh/force 1.093 Step Time 26336000 52672.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57073e+03 2.44129e+04 1.78623e+04 1.58439e+02 3.48757e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64422e+04 -2.51775e+03 -2.59256e+05 6.62343e+02 -1.44178e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56634e+04 -8.85144e+04 9.15994e+05 2.97942e+02 1.61309e+02 Constr. rmsd 3.07693e-06 DD step 26336999 vol min/aver 0.366 load imb.: force 8.0% pme mesh/force 1.103 Step Time 26337000 52674.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56452e+03 2.44108e+04 1.77657e+04 2.12553e+02 3.33938e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62408e+04 -1.87890e+03 -2.59835e+05 6.06910e+02 -1.44573e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54238e+04 -8.91490e+04 9.16026e+05 2.96660e+02 -1.15279e+02 Constr. rmsd 2.95635e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26337999 vol min/aver 0.368! load imb.: force 11.1% pme mesh/force 1.065 Step Time 26338000 52676.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59006e+03 2.43640e+04 1.78538e+04 1.68676e+02 3.32390e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62243e+04 -2.55659e+03 -2.59361e+05 6.75477e+02 -1.44717e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50239e+04 -8.96936e+04 9.16048e+05 2.94520e+02 -1.37276e+02 Constr. rmsd 3.05008e-06 DD step 26338999 vol min/aver 0.381 load imb.: force 9.7% pme mesh/force 1.110 Step Time 26339000 52678.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65829e+03 2.42253e+04 1.77875e+04 1.75445e+02 3.40091e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62216e+04 -2.24631e+03 -2.59084e+05 6.14796e+02 -1.44247e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45094e+04 -8.97375e+04 9.16158e+05 2.91765e+02 4.32730e+01 Constr. rmsd 3.15113e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26339999 vol min/aver 0.356! load imb.: force 9.7% pme mesh/force 1.091 Step Time 26340000 52680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46806e+03 2.40955e+04 1.78000e+04 1.90314e+02 3.48312e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64302e+04 -2.67922e+03 -2.59413e+05 6.21141e+02 -1.45004e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49790e+04 -9.00251e+04 9.16077e+05 2.94279e+02 2.94724e+02 Constr. rmsd 3.05833e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26340999 vol min/aver 0.378! load imb.: force 10.2% pme mesh/force 1.098 Step Time 26341000 52682.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49860e+03 2.42115e+04 1.79500e+04 2.11170e+02 3.37787e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63634e+04 -1.92975e+03 -2.59679e+05 6.25357e+02 -1.44371e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57714e+04 -8.85991e+04 9.16042e+05 2.98521e+02 1.04743e+02 Constr. rmsd 3.04111e-06 DD step 26341999 vol min/aver 0.375 load imb.: force 12.2% pme mesh/force 1.164 Step Time 26342000 52684.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33363e+03 2.43234e+04 1.79606e+04 2.31765e+02 3.43015e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63913e+04 -1.77215e+03 -2.60302e+05 6.32503e+02 -1.44770e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52209e+04 -8.95496e+04 9.16211e+05 2.95574e+02 4.25846e+02 Constr. rmsd 3.01601e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26342999 vol min/aver 0.387! load imb.: force 11.3% pme mesh/force 1.123 Step Time 26343000 52686.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62563e+03 2.41974e+04 1.78698e+04 1.73297e+02 3.33121e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60849e+04 -2.23431e+03 -2.59111e+05 6.43981e+02 -1.44419e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55316e+04 -8.88871e+04 9.16174e+05 2.97237e+02 -2.95490e+02 Constr. rmsd 3.03890e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26343999 vol min/aver 0.352! load imb.: force 13.7% pme mesh/force 1.107 Step Time 26344000 52688.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39982e+03 2.41840e+04 1.79411e+04 1.92298e+02 3.39372e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63355e+04 -2.71112e+03 -2.58462e+05 6.31913e+02 -1.44095e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53558e+04 -8.87392e+04 9.16101e+05 2.96296e+02 -4.02935e+02 Constr. rmsd 3.02756e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26344999 vol min/aver 0.355! load imb.: force 16.2% pme mesh/force 1.094 Step Time 26345000 52690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42524e+03 2.45893e+04 1.79513e+04 1.82105e+02 3.38382e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58536e+04 -2.25710e+03 -2.59018e+05 6.23700e+02 -1.44266e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46587e+04 -8.96071e+04 9.16115e+05 2.92565e+02 -1.01579e+02 Constr. rmsd 2.88495e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26345999 vol min/aver 0.372! load imb.: force 12.5% pme mesh/force 1.084 Step Time 26346000 52692.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35666e+03 2.40399e+04 1.80592e+04 2.01012e+02 3.33711e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59106e+04 -2.52354e+03 -2.58351e+05 6.45600e+02 -1.44325e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60067e+04 -8.83180e+04 9.16124e+05 2.99780e+02 -2.43595e+02 Constr. rmsd 3.17095e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26346999 vol min/aver 0.349! load imb.: force 8.4% pme mesh/force 1.122 Step Time 26347000 52694.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51435e+03 2.40558e+04 1.78887e+04 1.92752e+02 3.37970e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57211e+04 -2.39672e+03 -2.58763e+05 6.75138e+02 -1.44732e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48129e+04 -8.99195e+04 9.16247e+05 2.93390e+02 -1.82603e+02 Constr. rmsd 3.07675e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26347999 vol min/aver 0.349! load imb.: force 12.2% pme mesh/force 1.083 Step Time 26348000 52696.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52862e+03 2.44994e+04 1.78283e+04 1.47692e+02 3.42029e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59650e+04 -2.39702e+03 -2.58927e+05 6.39255e+02 -1.44296e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51686e+04 -8.91272e+04 9.16264e+05 2.95294e+02 -1.10096e+02 Constr. rmsd 2.97790e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26348999 vol min/aver 0.325! load imb.: force 10.6% pme mesh/force 1.079 Step Time 26349000 52698.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41310e+03 2.39764e+04 1.78929e+04 1.85456e+02 3.44609e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57839e+04 -2.09413e+03 -2.59471e+05 5.98214e+02 -1.45269e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42515e+04 -9.10176e+04 9.16379e+05 2.90385e+02 2.64483e+02 Constr. rmsd 2.98449e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26349999 vol min/aver 0.340! load imb.: force 9.6% pme mesh/force 1.106 Step Time 26350000 52700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48884e+03 2.44193e+04 1.80511e+04 1.99546e+02 3.39707e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59648e+04 -2.12615e+03 -2.59179e+05 5.96551e+02 -1.44188e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55338e+04 -8.86542e+04 9.16418e+05 2.97249e+02 5.52764e+01 Constr. rmsd 3.09660e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 26350999 vol min/aver 0.310! load imb.: force 15.6% pme mesh/force 1.061 Step Time 26351000 52702.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44819e+03 2.40429e+04 1.78760e+04 1.84326e+02 3.49472e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63120e+04 -2.19318e+03 -2.59673e+05 6.48533e+02 -1.44860e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56383e+04 -8.92216e+04 9.16434e+05 2.97808e+02 1.00555e+01 Constr. rmsd 3.03390e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26351999 vol min/aver 0.325! load imb.: force 10.8% pme mesh/force 1.115 Step Time 26352000 52704.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50791e+03 2.42321e+04 1.77890e+04 1.66181e+02 3.46477e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62041e+04 -2.28355e+03 -2.58979e+05 6.27775e+02 -1.44271e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53392e+04 -8.89318e+04 9.16513e+05 2.96207e+02 -2.46791e+02 Constr. rmsd 3.02849e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26352999 vol min/aver 0.330! load imb.: force 11.4% pme mesh/force 1.068 Step Time 26353000 52706.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53307e+03 2.46596e+04 1.79018e+04 1.63308e+02 3.39711e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61462e+04 -2.02571e+03 -2.59511e+05 6.07481e+02 -1.44128e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57803e+04 -8.83477e+04 9.16599e+05 2.98568e+02 1.85165e+02 Constr. rmsd 3.01384e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26353999 vol min/aver 0.333! load imb.: force 8.5% pme mesh/force 1.083 Step Time 26354000 52708.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51695e+03 2.47140e+04 1.77646e+04 2.03352e+02 3.52887e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60905e+04 -2.23202e+03 -2.59204e+05 6.65827e+02 -1.43952e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52899e+04 -8.86621e+04 9.16565e+05 2.95943e+02 4.39684e+02 Constr. rmsd 2.91657e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26354999 vol min/aver 0.313! load imb.: force 13.5% pme mesh/force 1.097 Step Time 26355000 52710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39630e+03 2.43132e+04 1.77540e+04 2.06129e+02 3.43060e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60525e+04 -2.06199e+03 -2.59610e+05 5.92078e+02 -1.44927e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60019e+04 -8.89253e+04 9.16656e+05 2.99754e+02 2.60585e+02 Constr. rmsd 2.98053e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26355999 vol min/aver 0.344! load imb.: force 15.8% pme mesh/force 1.034 Step Time 26356000 52712.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54952e+03 2.43369e+04 1.77843e+04 1.73695e+02 3.43212e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61715e+04 -2.48952e+03 -2.59376e+05 6.18376e+02 -1.44799e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50114e+04 -8.97872e+04 9.16712e+05 2.94453e+02 2.95323e+01 Constr. rmsd 3.10753e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26356999 vol min/aver 0.342! load imb.: force 10.3% pme mesh/force 1.078 Step Time 26357000 52714.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54307e+03 2.44830e+04 1.78252e+04 2.23655e+02 3.43153e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60008e+04 -2.39087e+03 -2.59531e+05 6.82871e+02 -1.44732e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52983e+04 -8.94336e+04 9.16756e+05 2.95988e+02 7.46533e+01 Constr. rmsd 2.90010e-06 DD step 26357999 vol min/aver 0.329 load imb.: force 10.0% pme mesh/force 1.091 Step Time 26358000 52716.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72315e+03 2.45082e+04 1.78024e+04 1.70146e+02 3.34288e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60182e+04 -2.50424e+03 -2.58460e+05 6.34719e+02 -1.43765e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48090e+04 -8.89558e+04 9.16670e+05 2.93369e+02 -4.01694e+02 Constr. rmsd 3.04021e-06 DD step 26358999 vol min/aver 0.335 load imb.: force 12.0% pme mesh/force 1.090 Step Time 26359000 52718.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55690e+03 2.42067e+04 1.78288e+04 1.64395e+02 3.41528e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61832e+04 -2.25427e+03 -2.59193e+05 6.18236e+02 -1.44474e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51079e+04 -8.93659e+04 9.16812e+05 2.94969e+02 3.70073e+02 Constr. rmsd 2.99850e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 26359999 vol min/aver 0.323! load imb.: force 11.1% pme mesh/force 1.082 Step Time 26360000 52720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62038e+03 2.44027e+04 1.78759e+04 2.08665e+02 3.43567e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61889e+04 -3.15663e+03 -2.58669e+05 6.40986e+02 -1.44452e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57638e+04 -8.86886e+04 9.16890e+05 2.98480e+02 -6.52160e+02 Constr. rmsd 2.97059e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 26360999 vol min/aver 0.330! load imb.: force 10.7% pme mesh/force 1.045 Step Time 26361000 52722.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35144e+03 2.39960e+04 1.78314e+04 1.82849e+02 3.45542e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59040e+04 -2.06806e+03 -2.59785e+05 6.24778e+02 -1.45507e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48636e+04 -9.06431e+04 9.16777e+05 2.93662e+02 -2.50687e+02 Constr. rmsd 3.06405e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 26361999 vol min/aver 0.327! load imb.: force 10.4% pme mesh/force 1.082 Step Time 26362000 52724.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50008e+03 2.41728e+04 1.78127e+04 1.81596e+02 3.36512e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59406e+04 -2.01732e+03 -2.59247e+05 6.47339e+02 -1.44644e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54521e+04 -8.91920e+04 9.16974e+05 2.96812e+02 -1.59619e+02 Constr. rmsd 3.04065e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26362999 vol min/aver 0.366! load imb.: force 10.0% pme mesh/force 1.066 Step Time 26363000 52726.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63514e+03 2.44918e+04 1.78150e+04 1.92794e+02 3.34262e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56873e+04 -3.38115e+03 -2.57673e+05 6.05901e+02 -1.44283e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55193e+04 -8.87640e+04 9.17041e+05 2.97171e+02 -1.88684e+02 Constr. rmsd 2.93475e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26363999 vol min/aver 0.358! load imb.: force 12.9% pme mesh/force 1.042 Step Time 26364000 52728.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45957e+03 2.44842e+04 1.77306e+04 1.67758e+02 3.42154e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61686e+04 -2.44102e+03 -2.58559e+05 6.10717e+02 -1.43957e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55856e+04 -8.83718e+04 9.16959e+05 2.97526e+02 -1.30208e+02 Constr. rmsd 2.98937e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26364999 vol min/aver 0.349! load imb.: force 12.1% pme mesh/force 1.066 Step Time 26365000 52730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53029e+03 2.43992e+04 1.79059e+04 1.88352e+02 3.51338e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63117e+04 -2.32584e+03 -2.58859e+05 6.05226e+02 -1.43730e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60601e+04 -8.76704e+04 9.16895e+05 3.00066e+02 6.32294e+02 Constr. rmsd 3.01112e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26365999 vol min/aver 0.375! load imb.: force 9.1% pme mesh/force 1.094 Step Time 26366000 52732.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49049e+03 2.44997e+04 1.79497e+04 1.84202e+02 3.26751e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59086e+04 -3.26235e+03 -2.57570e+05 6.40393e+02 -1.43892e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57714e+04 -8.81208e+04 9.16820e+05 2.98521e+02 -4.28006e+02 Constr. rmsd 3.10411e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 26366999 vol min/aver 0.379! load imb.: force 11.7% pme mesh/force 1.105 Step Time 26367000 52734.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48846e+03 2.44857e+04 1.79069e+04 1.83163e+02 3.44454e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62175e+04 -2.27778e+03 -2.58940e+05 6.10556e+02 -1.43881e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51160e+04 -8.87655e+04 9.17034e+05 2.95012e+02 1.52990e+02 Constr. rmsd 3.02135e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 26367999 vol min/aver 0.359! load imb.: force 13.1% pme mesh/force 1.082 Step Time 26368000 52736.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44946e+03 2.40411e+04 1.78584e+04 1.54373e+02 3.43264e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62674e+04 -2.22190e+03 -2.58871e+05 6.00946e+02 -1.44289e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56334e+04 -8.86551e+04 9.16922e+05 2.97782e+02 2.48137e+02 Constr. rmsd 3.04478e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26368999 vol min/aver 0.344! load imb.: force 9.0% pme mesh/force 1.061 Step Time 26369000 52738.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46649e+03 2.45289e+04 1.78775e+04 1.88496e+02 3.43472e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60607e+04 -1.25070e+03 -2.60243e+05 5.89086e+02 -1.44348e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54513e+04 -8.88964e+04 9.17036e+05 2.96807e+02 1.34123e+02 Constr. rmsd 3.07096e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26369999 vol min/aver 0.338! load imb.: force 10.0% pme mesh/force 1.094 Step Time 26370000 52740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48874e+03 2.42260e+04 1.79447e+04 1.95746e+02 3.35029e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59407e+04 -2.25996e+03 -2.59161e+05 6.02050e+02 -1.44673e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57040e+04 -8.89690e+04 9.17074e+05 2.98160e+02 -5.00606e+02 Constr. rmsd 3.01515e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26370999 vol min/aver 0.358! load imb.: force 10.3% pme mesh/force 1.077 Step Time 26371000 52742.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49794e+03 2.46472e+04 1.77666e+04 1.54363e+02 3.30638e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60217e+04 -2.08694e+03 -2.58720e+05 6.33588e+02 -1.43780e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56177e+04 -8.81618e+04 9.17050e+05 2.97698e+02 -1.30428e+02 Constr. rmsd 2.84026e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26371999 vol min/aver 0.376! load imb.: force 7.3% pme mesh/force 1.109 Step Time 26372000 52744.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55269e+03 2.46812e+04 1.79468e+04 1.79724e+02 3.33165e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60332e+04 -2.24427e+03 -2.58632e+05 6.17590e+02 -1.43533e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59870e+04 -8.75462e+04 9.17121e+05 2.99675e+02 -1.11174e+02 Constr. rmsd 3.01815e-06 DD step 26372999 vol min/aver 0.373 load imb.: force 10.8% pme mesh/force 1.079 Step Time 26373000 52746.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64769e+03 2.43193e+04 1.76736e+04 1.81991e+02 3.35729e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61662e+04 -1.57509e+03 -2.59953e+05 6.42933e+02 -1.44539e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54746e+04 -8.90640e+04 9.17211e+05 2.96932e+02 1.71796e+02 Constr. rmsd 3.01454e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26373999 vol min/aver 0.351! load imb.: force 13.0% pme mesh/force 1.060 Step Time 26374000 52748.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52567e+03 2.42333e+04 1.78749e+04 2.15737e+02 3.40757e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59610e+04 -1.65104e+03 -2.59368e+05 5.97806e+02 -1.44203e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48708e+04 -8.93325e+04 9.17104e+05 2.93700e+02 2.21641e+01 Constr. rmsd 3.08048e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26374999 vol min/aver 0.350! load imb.: force 13.5% pme mesh/force 1.094 Step Time 26375000 52750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68254e+03 2.42962e+04 1.78899e+04 2.08794e+02 3.30026e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60040e+04 -1.80063e+03 -2.59071e+05 6.16828e+02 -1.43873e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52092e+04 -8.86642e+04 9.17221e+05 2.95511e+02 -4.59537e+02 Constr. rmsd 2.99758e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26375999 vol min/aver 0.358! load imb.: force 11.1% pme mesh/force 1.113 Step Time 26376000 52752.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67960e+03 2.42442e+04 1.78339e+04 2.04885e+02 3.44171e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62595e+04 -2.11835e+03 -2.59607e+05 6.50782e+02 -1.44411e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63534e+04 -8.80573e+04 9.17219e+05 3.01636e+02 -8.70341e+01 Constr. rmsd 2.98245e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26376999 vol min/aver 0.360! load imb.: force 9.6% pme mesh/force 1.115 Step Time 26377000 52754.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53579e+03 2.46859e+04 1.78660e+04 1.59398e+02 3.38671e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61778e+04 -2.43079e+03 -2.58422e+05 5.82278e+02 -1.43459e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64215e+04 -8.70372e+04 9.17352e+05 3.02000e+02 -9.65249e+00 Constr. rmsd 3.14970e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26377999 vol min/aver 0.374! load imb.: force 9.5% pme mesh/force 1.123 Step Time 26378000 52756.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51697e+03 2.43389e+04 1.76735e+04 1.83868e+02 3.45122e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63571e+04 -2.32182e+03 -2.59172e+05 6.47362e+02 -1.44325e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54388e+04 -8.88864e+04 9.17293e+05 2.96740e+02 -6.69075e+01 Constr. rmsd 3.08694e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26378999 vol min/aver 0.348! load imb.: force 9.1% pme mesh/force 1.095 Step Time 26379000 52758.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39497e+03 2.42903e+04 1.78936e+04 1.56638e+02 3.40357e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64092e+04 -2.12986e+03 -2.59370e+05 6.26448e+02 -1.44325e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46668e+04 -8.96585e+04 9.17377e+05 2.92608e+02 -6.85888e+02 Constr. rmsd 3.01507e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26379999 vol min/aver 0.346! load imb.: force 16.9% pme mesh/force 1.079 Step Time 26380000 52760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61620e+03 2.45778e+04 1.78910e+04 2.03552e+02 3.40495e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62075e+04 -2.26928e+03 -2.59285e+05 6.55844e+02 -1.43997e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49058e+04 -8.90912e+04 9.17513e+05 2.93888e+02 -1.32859e+02 Constr. rmsd 2.84693e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26380999 vol min/aver 0.368! load imb.: force 13.5% pme mesh/force 1.081 Step Time 26381000 52762.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35608e+03 2.40961e+04 1.78901e+04 1.80173e+02 3.49109e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62692e+04 -1.82577e+03 -2.59771e+05 6.23756e+02 -1.44690e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50939e+04 -8.95961e+04 9.17484e+05 2.94894e+02 2.94085e+02 Constr. rmsd 2.99913e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26381999 vol min/aver 0.368! load imb.: force 9.5% pme mesh/force 1.087 Step Time 26382000 52764.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49124e+03 2.45502e+04 1.79810e+04 2.17442e+02 3.55607e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59824e+04 -2.43120e+03 -2.59300e+05 6.02208e+02 -1.44351e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56870e+04 -8.86640e+04 9.17427e+05 2.98069e+02 1.06967e+02 Constr. rmsd 2.94771e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26382999 vol min/aver 0.363! load imb.: force 14.4% pme mesh/force 1.106 Step Time 26383000 52766.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45277e+03 2.44747e+04 1.79943e+04 1.55285e+02 3.37553e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61654e+04 -1.63643e+03 -2.59305e+05 6.31358e+02 -1.43692e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52757e+04 -8.84164e+04 9.17617e+05 2.95867e+02 3.34444e+02 Constr. rmsd 2.96576e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26383999 vol min/aver 0.372! load imb.: force 11.1% pme mesh/force 1.095 Step Time 26384000 52768.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59644e+03 2.45840e+04 1.79044e+04 2.28023e+02 3.43773e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58389e+04 -1.64517e+03 -2.58999e+05 6.54012e+02 -1.43401e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44065e+04 -8.89940e+04 9.17687e+05 2.91215e+02 2.83556e+02 Constr. rmsd 2.97782e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26384999 vol min/aver 0.362! load imb.: force 11.8% pme mesh/force 1.065 Step Time 26385000 52770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45004e+03 2.45753e+04 1.78754e+04 2.24041e+02 3.40638e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58895e+04 -1.82111e+03 -2.59075e+05 6.20870e+02 -1.43854e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48590e+04 -8.89952e+04 9.17599e+05 2.93637e+02 3.64903e+02 Constr. rmsd 2.98492e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26385999 vol min/aver 0.358! load imb.: force 11.5% pme mesh/force 1.057 Step Time 26386000 52772.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47960e+03 2.41843e+04 1.78651e+04 2.08778e+02 3.48991e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62445e+04 -2.25636e+03 -2.59154e+05 6.23918e+02 -1.44315e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52352e+04 -8.90795e+04 9.17622e+05 2.95651e+02 2.67288e+01 Constr. rmsd 2.98613e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26386999 vol min/aver 0.358! load imb.: force 12.6% pme mesh/force 1.106 Step Time 26387000 52774.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43017e+03 2.43378e+04 1.79918e+04 1.95022e+02 3.45052e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60368e+04 -2.35793e+03 -2.58823e+05 5.87474e+02 -1.44152e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45347e+04 -8.96171e+04 9.17681e+05 2.91901e+02 1.17531e+02 Constr. rmsd 3.02587e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26387999 vol min/aver 0.342! load imb.: force 8.3% pme mesh/force 1.088 Step Time 26388000 52776.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52665e+03 2.41456e+04 1.79408e+04 2.04552e+02 3.32733e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60217e+04 -1.88053e+03 -2.59643e+05 5.85303e+02 -1.44771e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49903e+04 -8.97811e+04 9.17640e+05 2.94340e+02 7.56378e+01 Constr. rmsd 2.92404e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26388999 vol min/aver 0.334! load imb.: force 9.8% pme mesh/force 1.086 Step Time 26389000 52778.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55804e+03 2.41770e+04 1.81207e+04 1.89581e+02 3.38019e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58985e+04 -2.01310e+03 -2.59236e+05 6.12818e+02 -1.44312e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55265e+04 -8.87854e+04 9.17796e+05 2.97210e+02 -1.43031e+02 Constr. rmsd 2.98507e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 26389999 vol min/aver 0.340! load imb.: force 10.2% pme mesh/force 1.102 Step Time 26390000 52780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60769e+03 2.42981e+04 1.79886e+04 2.15656e+02 3.40951e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60853e+04 -2.58391e+03 -2.58101e+05 6.18676e+02 -1.43461e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.65969e+04 -8.68640e+04 9.17728e+05 3.02939e+02 1.89066e+02 Constr. rmsd 2.95371e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26390999 vol min/aver 0.322! load imb.: force 12.5% pme mesh/force 1.111 Step Time 26391000 52782.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39617e+03 2.41908e+04 1.80700e+04 1.91640e+02 3.45474e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59389e+04 -1.90545e+03 -2.59098e+05 6.53067e+02 -1.44108e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54991e+04 -8.86087e+04 9.17874e+05 2.97063e+02 4.89921e+02 Constr. rmsd 2.89788e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 26391999 vol min/aver 0.342! load imb.: force 10.4% pme mesh/force 1.098 Step Time 26392000 52784.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44688e+03 2.41097e+04 1.80765e+04 1.91186e+02 3.39513e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59874e+04 -2.13525e+03 -2.59770e+05 5.95610e+02 -1.45103e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52356e+04 -8.98677e+04 9.18100e+05 2.95653e+02 -1.99914e+02 Constr. rmsd 2.93531e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26392999 vol min/aver 0.346! load imb.: force 9.7% pme mesh/force 1.127 Step Time 26393000 52786.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46342e+03 2.39136e+04 1.78883e+04 2.14790e+02 3.32773e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57237e+04 -2.62488e+03 -2.58710e+05 6.20341e+02 -1.45183e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46416e+04 -9.05417e+04 9.17995e+05 2.92473e+02 -7.40540e+02 Constr. rmsd 2.91713e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 26393999 vol min/aver 0.345! load imb.: force 26.6% pme mesh/force 1.032 Step Time 26394000 52788.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54536e+03 2.44985e+04 1.78950e+04 1.78740e+02 3.39240e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57284e+04 -1.74255e+03 -2.59218e+05 6.13692e+02 -1.44108e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45480e+04 -8.95603e+04 9.18048e+05 2.91973e+02 -1.28779e+02 Constr. rmsd 2.92039e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 26394999 vol min/aver 0.334! load imb.: force 13.6% pme mesh/force 1.111 Step Time 26395000 52790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32690e+03 2.42328e+04 1.78618e+04 1.94871e+02 3.44250e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57718e+04 -1.62410e+03 -2.59790e+05 5.76552e+02 -1.45007e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49194e+04 -9.00872e+04 9.18045e+05 2.93960e+02 5.30263e+02 Constr. rmsd 2.86073e-06 DD step 26395999 vol min/aver 0.332 load imb.: force 9.1% pme mesh/force 1.127 Step Time 26396000 52792.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51362e+03 2.42340e+04 1.78435e+04 1.50404e+02 3.43739e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57856e+04 -1.66727e+03 -2.59535e+05 6.26695e+02 -1.44611e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48976e+04 -8.97137e+04 9.18232e+05 2.93844e+02 5.12943e+02 Constr. rmsd 3.00403e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 26396999 vol min/aver 0.346! load imb.: force 11.1% pme mesh/force 1.064 Step Time 26397000 52794.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68162e+03 2.43274e+04 1.79450e+04 1.87460e+02 3.41075e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59004e+04 -1.32409e+03 -2.60306e+05 6.04405e+02 -1.44574e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55419e+04 -8.90317e+04 9.18231e+05 2.97292e+02 -1.04990e+02 Constr. rmsd 2.96318e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26397999 vol min/aver 0.341! load imb.: force 12.0% pme mesh/force 1.068 Step Time 26398000 52796.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49208e+03 2.45404e+04 1.79953e+04 1.49309e+02 3.46757e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57667e+04 -2.90144e+03 -2.57939e+05 6.31868e+02 -1.43797e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51363e+04 -8.86603e+04 9.18339e+05 2.95121e+02 1.00949e+02 Constr. rmsd 3.13389e-06 DD step 26398999 vol min/aver 0.349 load imb.: force 11.2% pme mesh/force 1.047 Step Time 26399000 52798.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39925e+03 2.40336e+04 1.77914e+04 1.89306e+02 3.41697e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60374e+04 -3.01161e+03 -2.58224e+05 6.29417e+02 -1.44738e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51437e+04 -8.95946e+04 9.18429e+05 2.95161e+02 -1.80406e+02 Constr. rmsd 3.10957e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26399999 vol min/aver 0.357! load imb.: force 8.3% pme mesh/force 1.071 Step Time 26400000 52800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43228e+03 2.47055e+04 1.79493e+04 1.99756e+02 3.29212e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55818e+04 -2.85876e+03 -2.57944e+05 6.14582e+02 -1.44028e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58929e+04 -8.81349e+04 9.18457e+05 2.99171e+02 -2.92220e+02 Constr. rmsd 2.89115e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26400999 vol min/aver 0.381! load imb.: force 9.7% pme mesh/force 1.110 Step Time 26401000 52802.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52604e+03 2.42847e+04 1.76856e+04 1.63392e+02 3.34680e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58911e+04 -2.94929e+03 -2.59032e+05 6.40715e+02 -1.45443e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56770e+04 -8.97656e+04 9.18366e+05 2.98015e+02 -6.03057e+01 Constr. rmsd 3.12456e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26401999 vol min/aver 0.346! load imb.: force 9.4% pme mesh/force 1.100 Step Time 26402000 52804.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63176e+03 2.45000e+04 1.78517e+04 1.82292e+02 3.34540e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58133e+04 -2.66378e+03 -2.58183e+05 6.44336e+02 -1.43878e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51916e+04 -8.86862e+04 9.18373e+05 2.95417e+02 -2.01473e+01 Constr. rmsd 3.09189e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 26402999 vol min/aver 0.332! load imb.: force 8.8% pme mesh/force 1.101 Step Time 26403000 52806.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30322e+03 2.43265e+04 1.79758e+04 2.00158e+02 3.36072e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60726e+04 -2.43082e+03 -2.59394e+05 6.07042e+02 -1.44979e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51555e+04 -8.98230e+04 9.18448e+05 2.95224e+02 1.36088e+02 Constr. rmsd 2.95337e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 26403999 vol min/aver 0.317! load imb.: force 9.9% pme mesh/force 1.068 Step Time 26404000 52808.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.19865e+03 2.44828e+04 1.79043e+04 1.89190e+02 3.34194e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61194e+04 -2.14459e+03 -2.59601e+05 6.04011e+02 -1.44905e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49865e+04 -8.99186e+04 9.18583e+05 2.94319e+02 1.55132e+02 Constr. rmsd 3.07665e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26404999 vol min/aver 0.365! load imb.: force 22.2% pme mesh/force 1.055 Step Time 26405000 52810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41265e+03 2.42361e+04 1.77681e+04 2.02638e+02 3.33806e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60521e+04 -2.38459e+03 -2.59015e+05 6.26886e+02 -1.44763e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54387e+04 -8.93244e+04 9.18537e+05 2.96740e+02 2.86833e+01 Constr. rmsd 3.02616e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 26405999 vol min/aver 0.370! load imb.: force 13.7% pme mesh/force 1.093 Step Time 26406000 52812.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35786e+03 2.46232e+04 1.77177e+04 1.94095e+02 3.30494e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60889e+04 -2.25938e+03 -2.58858e+05 6.26350e+02 -1.44205e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57955e+04 -8.84092e+04 9.18591e+05 2.98650e+02 -3.03802e+02 Constr. rmsd 3.03923e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26406999 vol min/aver 0.362! load imb.: force 11.9% pme mesh/force 1.081 Step Time 26407000 52814.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23662e+03 2.46271e+04 1.77836e+04 1.71285e+02 3.38575e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60525e+04 -1.94946e+03 -2.58860e+05 6.27238e+02 -1.43925e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53840e+04 -8.85410e+04 9.18693e+05 2.96447e+02 3.39786e+02 Constr. rmsd 3.02784e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 26407999 vol min/aver 0.347! load imb.: force 9.1% pme mesh/force 1.077 Step Time 26408000 52816.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57346e+03 2.43671e+04 1.79155e+04 1.95692e+02 3.26583e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57871e+04 -2.67544e+03 -2.58405e+05 6.54237e+02 -1.44321e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57266e+04 -8.85947e+04 9.18669e+05 2.98281e+02 1.59832e+02 Constr. rmsd 3.01109e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26408999 vol min/aver 0.320! load imb.: force 11.8% pme mesh/force 1.088 Step Time 26409000 52818.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47446e+03 2.45112e+04 1.79122e+04 2.06380e+02 3.36628e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59130e+04 -2.41341e+03 -2.58620e+05 6.02193e+02 -1.44047e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54169e+04 -8.86303e+04 9.18728e+05 2.96623e+02 8.68591e+01 Constr. rmsd 3.08068e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26409999 vol min/aver 0.313! load imb.: force 15.8% pme mesh/force 1.083 Step Time 26410000 52820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49116e+03 2.44123e+04 1.80219e+04 1.82021e+02 3.40453e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59462e+04 -3.28705e+03 -2.57326e+05 5.98330e+02 -1.43556e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53597e+04 -8.81966e+04 9.18648e+05 2.96317e+02 8.85103e+01 Constr. rmsd 3.16771e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26410999 vol min/aver 0.314! load imb.: force 10.5% pme mesh/force 1.077 Step Time 26411000 52822.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62626e+03 2.47459e+04 1.80751e+04 1.97479e+02 3.53068e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61408e+04 -2.19222e+03 -2.58742e+05 6.12252e+02 -1.43006e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57581e+04 -8.72475e+04 9.18669e+05 2.98450e+02 2.02591e+02 Constr. rmsd 2.90836e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26411999 vol min/aver 0.343! load imb.: force 14.6% pme mesh/force 1.031 Step Time 26412000 52824.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59075e+03 2.44363e+04 1.79813e+04 1.73314e+02 3.34907e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60327e+04 -2.79680e+03 -2.57968e+05 5.81758e+02 -1.43620e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.65774e+04 -8.70422e+04 9.18717e+05 3.02835e+02 -4.98232e+02 Constr. rmsd 2.99752e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26412999 vol min/aver 0.338! load imb.: force 8.7% pme mesh/force 1.105 Step Time 26413000 52826.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43234e+03 2.46058e+04 1.80508e+04 2.03846e+02 3.43571e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58632e+04 -2.46467e+03 -2.58291e+05 6.25779e+02 -1.43538e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57032e+04 -8.78346e+04 9.18724e+05 2.98156e+02 -2.55282e+02 Constr. rmsd 2.90083e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26413999 vol min/aver 0.352! load imb.: force 10.5% pme mesh/force 1.080 Step Time 26414000 52828.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58354e+03 2.48953e+04 1.80255e+04 1.68250e+02 3.47578e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59867e+04 -2.43039e+03 -2.58313e+05 6.42456e+02 -1.42966e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56689e+04 -8.72967e+04 9.18752e+05 2.97972e+02 2.97232e+02 Constr. rmsd 2.93895e-06 DD step 26414999 vol min/aver 0.343 load imb.: force 11.0% pme mesh/force 1.059 Step Time 26415000 52830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55975e+03 2.49295e+04 1.79937e+04 2.01654e+02 3.43361e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60759e+04 -2.03982e+03 -2.58601e+05 6.53553e+02 -1.42793e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51597e+04 -8.76333e+04 9.18818e+05 2.95246e+02 3.30648e+02 Constr. rmsd 2.94261e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 26415999 vol min/aver 0.326! load imb.: force 11.1% pme mesh/force 1.097 Step Time 26416000 52832.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60451e+03 2.48110e+04 1.81227e+04 1.86387e+02 3.42528e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57428e+04 -2.43213e+03 -2.58042e+05 6.88761e+02 -1.42893e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60697e+04 -8.68234e+04 9.18855e+05 3.00117e+02 -1.73387e+02 Constr. rmsd 3.13506e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26416999 vol min/aver 0.337! load imb.: force 8.6% pme mesh/force 1.116 Step Time 26417000 52834.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46133e+03 2.46583e+04 1.80988e+04 2.03247e+02 3.42875e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60104e+04 -2.44971e+03 -2.58498e+05 6.40186e+02 -1.43446e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53978e+04 -8.80486e+04 9.18944e+05 2.96521e+02 1.78995e+02 Constr. rmsd 3.00765e-06 DD step 26417999 vol min/aver 0.329 load imb.: force 9.6% pme mesh/force 1.069 Step Time 26418000 52836.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47953e+03 2.44120e+04 1.78744e+04 1.90391e+02 3.53814e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64279e+04 -2.02502e+03 -2.59388e+05 6.36624e+02 -1.43854e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55172e+04 -8.83373e+04 9.18985e+05 2.97160e+02 3.46130e+02 Constr. rmsd 3.08890e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26418999 vol min/aver 0.344! load imb.: force 11.1% pme mesh/force 1.079 Step Time 26419000 52838.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24945e+03 2.42695e+04 1.79184e+04 1.65063e+02 3.40946e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62544e+04 -2.36502e+03 -2.58981e+05 6.05501e+02 -1.44475e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59604e+04 -8.85142e+04 9.19066e+05 2.99532e+02 4.18113e+02 Constr. rmsd 3.08979e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 26419999 vol min/aver 0.340! load imb.: force 9.6% pme mesh/force 1.083 Step Time 26420000 52840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55784e+03 2.45567e+04 1.79911e+04 1.81526e+02 3.40034e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61620e+04 -1.62502e+03 -2.59698e+05 6.61654e+02 -1.43812e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49250e+04 -8.88868e+04 9.19027e+05 2.93990e+02 2.96694e+02 Constr. rmsd 3.02065e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 26420999 vol min/aver 0.346! load imb.: force 11.1% pme mesh/force 1.112 Step Time 26421000 52842.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55437e+03 2.45670e+04 1.79575e+04 1.87685e+02 3.39260e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62801e+04 -2.25440e+03 -2.59125e+05 6.11723e+02 -1.43828e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50802e+04 -8.87480e+04 9.19004e+05 2.94821e+02 2.70493e+01 Constr. rmsd 2.98315e-06 DD step 26421999 vol min/aver 0.321 load imb.: force 24.8% pme mesh/force 1.017 Step Time 26422000 52844.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67374e+03 2.43231e+04 1.80426e+04 1.56157e+02 3.38508e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61788e+04 -2.56676e+03 -2.59038e+05 6.14103e+02 -1.44231e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47303e+04 -8.95011e+04 9.19006e+05 2.92948e+02 9.01374e+01 Constr. rmsd 2.86667e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 26422999 vol min/aver 0.326! load imb.: force 11.5% pme mesh/force 1.101 Step Time 26423000 52846.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35697e+03 2.44301e+04 1.78967e+04 2.00555e+02 3.42632e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61654e+04 -1.72059e+03 -2.59995e+05 6.07795e+02 -1.44631e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57604e+04 -8.88710e+04 9.18978e+05 2.98462e+02 2.72671e+01 Constr. rmsd 2.90397e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26423999 vol min/aver 0.354! load imb.: force 9.2% pme mesh/force 1.113 Step Time 26424000 52848.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58227e+03 2.44812e+04 1.78089e+04 2.27976e+02 3.31615e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60805e+04 -2.03320e+03 -2.59240e+05 6.11146e+02 -1.44165e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52891e+04 -8.88758e+04 9.19009e+05 2.95939e+02 -2.50351e+02 Constr. rmsd 3.08803e-06 DD step 26424999 vol min/aver 0.335 load imb.: force 8.6% pme mesh/force 1.069 Step Time 26425000 52850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41996e+03 2.42787e+04 1.78958e+04 1.92480e+02 3.44686e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61799e+04 -2.78970e+03 -2.58865e+05 6.15376e+02 -1.44625e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47276e+04 -8.98979e+04 9.19111e+05 2.92934e+02 -4.44764e+02 Constr. rmsd 3.04885e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 26425999 vol min/aver 0.320! load imb.: force 11.2% pme mesh/force 1.098 Step Time 26426000 52852.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56547e+03 2.43163e+04 1.78507e+04 1.74692e+02 3.47161e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61252e+04 -1.91006e+03 -2.59817e+05 5.96320e+02 -1.44626e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48788e+04 -8.97476e+04 9.19245e+05 2.93743e+02 7.15093e+01 Constr. rmsd 3.00751e-06 DD step 26426999 vol min/aver 0.320 load imb.: force 11.2% pme mesh/force 1.082 Step Time 26427000 52854.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42759e+03 2.42934e+04 1.78869e+04 1.99763e+02 3.26239e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60258e+04 -1.74423e+03 -2.59981e+05 5.97412e+02 -1.45032e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51682e+04 -8.98639e+04 9.19245e+05 2.95292e+02 -1.85515e+02 Constr. rmsd 3.03734e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 26427999 vol min/aver 0.353! load imb.: force 9.3% pme mesh/force 1.098 Step Time 26428000 52856.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38130e+03 2.45481e+04 1.80376e+04 1.79106e+02 3.45846e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60783e+04 -1.98826e+03 -2.59792e+05 6.08772e+02 -1.44489e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56032e+04 -8.88856e+04 9.19346e+05 2.97620e+02 -4.47256e+01 Constr. rmsd 3.02230e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26428999 vol min/aver 0.360! load imb.: force 15.5% pme mesh/force 1.080 Step Time 26429000 52858.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46919e+03 2.45763e+04 1.79407e+04 1.99264e+02 3.48760e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58716e+04 -1.98247e+03 -2.59078e+05 6.08980e+02 -1.43907e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54442e+04 -8.84625e+04 9.19318e+05 2.96769e+02 7.35042e+02 Constr. rmsd 2.94131e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26429999 vol min/aver 0.358! load imb.: force 8.5% pme mesh/force 1.075 Step Time 26430000 52860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69317e+03 2.42245e+04 1.78821e+04 1.87269e+02 3.39591e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61790e+04 -2.44488e+03 -2.59200e+05 5.89481e+02 -1.44494e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58281e+04 -8.86656e+04 9.19372e+05 2.98824e+02 3.37135e+01 Constr. rmsd 3.07583e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 26430999 vol min/aver 0.349! load imb.: force 11.1% pme mesh/force 1.098 Step Time 26431000 52862.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47881e+03 2.46364e+04 1.79403e+04 1.58232e+02 3.49899e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63734e+04 -2.16479e+03 -2.59812e+05 6.56736e+02 -1.44234e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57245e+04 -8.85093e+04 9.19534e+05 2.98270e+02 2.64866e+02 Constr. rmsd 3.03124e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26431999 vol min/aver 0.333! load imb.: force 11.4% pme mesh/force 1.101 Step Time 26432000 52864.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53129e+03 2.43224e+04 1.81170e+04 2.18866e+02 3.50527e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60142e+04 -2.32660e+03 -2.58451e+05 6.06156e+02 -1.43463e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46026e+04 -8.88602e+04 9.19542e+05 2.92264e+02 2.12351e+02 Constr. rmsd 2.96102e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26432999 vol min/aver 0.343! load imb.: force 9.0% pme mesh/force 1.102 Step Time 26433000 52866.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67394e+03 2.40922e+04 1.81964e+04 1.57510e+02 3.48775e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61229e+04 -2.96082e+03 -2.58243e+05 6.11966e+02 -1.43861e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64874e+04 -8.73740e+04 9.19460e+05 3.02353e+02 -3.71041e+02 Constr. rmsd 3.17024e-06 DD step 26433999 vol min/aver 0.324 load imb.: force 10.5% pme mesh/force 1.102 Step Time 26434000 52868.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43075e+03 2.47106e+04 1.79422e+04 2.11563e+02 3.48195e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61486e+04 -2.36127e+03 -2.59116e+05 6.43989e+02 -1.43908e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62159e+04 -8.76918e+04 9.19426e+05 3.00900e+02 2.35579e+02 Constr. rmsd 3.10247e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 26434999 vol min/aver 0.311! load imb.: force 10.4% pme mesh/force 1.072 Step Time 26435000 52870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62219e+03 2.44863e+04 1.80061e+04 1.94233e+02 3.39072e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60826e+04 -1.81034e+03 -2.58950e+05 6.35306e+02 -1.43343e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56807e+04 -8.76622e+04 9.19313e+05 2.98035e+02 3.45257e+02 Constr. rmsd 2.98508e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 26435999 vol min/aver 0.333! load imb.: force 9.3% pme mesh/force 1.071 Step Time 26436000 52872.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64565e+03 2.43597e+04 1.80741e+04 1.98439e+02 3.38976e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60765e+04 -1.85816e+03 -2.58858e+05 6.19835e+02 -1.43353e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57044e+04 -8.76482e+04 9.19444e+05 2.98162e+02 -2.39933e+01 Constr. rmsd 2.96368e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26436999 vol min/aver 0.317! load imb.: force 8.1% pme mesh/force 1.096 Step Time 26437000 52874.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47947e+03 2.47218e+04 1.80213e+04 2.18960e+02 3.56080e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62215e+04 -2.58896e+03 -2.58804e+05 6.28528e+02 -1.43541e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50868e+04 -8.84539e+04 9.19488e+05 2.94856e+02 -1.32283e+02 Constr. rmsd 2.98233e-06 DD step 26437999 vol min/aver 0.328 load imb.: force 8.3% pme mesh/force 1.080 Step Time 26438000 52876.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54619e+03 2.39709e+04 1.79408e+04 1.91109e+02 3.39332e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59387e+04 -2.93529e+03 -2.58184e+05 6.30417e+02 -1.44507e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48117e+04 -8.96958e+04 9.19496e+05 2.93384e+02 -2.41979e+02 Constr. rmsd 2.98657e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26438999 vol min/aver 0.333! load imb.: force 10.6% pme mesh/force 1.066 Step Time 26439000 52878.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65754e+03 2.43364e+04 1.81447e+04 1.68247e+02 3.42167e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61861e+04 -2.60757e+03 -2.59033e+05 6.12705e+02 -1.44113e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52993e+04 -8.88136e+04 9.19477e+05 2.95994e+02 -6.69323e+01 Constr. rmsd 2.99770e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26439999 vol min/aver 0.322! load imb.: force 9.5% pme mesh/force 1.050 Step Time 26440000 52880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66011e+03 2.40377e+04 1.79582e+04 1.93401e+02 3.43570e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62364e+04 -2.02719e+03 -2.59032e+05 6.42111e+02 -1.43896e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51543e+04 -8.87415e+04 9.19495e+05 2.95217e+02 -7.10148e+02 Constr. rmsd 3.06305e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26440999 vol min/aver 0.331! load imb.: force 13.9% pme mesh/force 1.103 Step Time 26441000 52882.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63906e+03 2.41657e+04 1.80554e+04 2.19063e+02 3.39878e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59595e+04 -1.79570e+03 -2.59430e+05 6.24500e+02 -1.44164e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56448e+04 -8.85187e+04 9.19377e+05 2.97843e+02 -2.13046e+02 Constr. rmsd 3.02606e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26441999 vol min/aver 0.331! load imb.: force 10.4% pme mesh/force 1.075 Step Time 26442000 52884.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54670e+03 2.41878e+04 1.79645e+04 1.64476e+02 3.42545e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59167e+04 -2.42811e+03 -2.58467e+05 6.57900e+02 -1.44032e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55621e+04 -8.84700e+04 9.19599e+05 2.97400e+02 -1.36449e+01 Constr. rmsd 3.09393e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26442999 vol min/aver 0.309! load imb.: force 12.8% pme mesh/force 1.053 Step Time 26443000 52886.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52789e+03 2.43205e+04 1.79112e+04 1.91864e+02 3.45378e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61281e+04 -3.02731e+03 -2.57704e+05 6.26804e+02 -1.43571e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49931e+04 -8.85783e+04 9.19634e+05 2.94355e+02 -5.65356e+02 Constr. rmsd 3.02304e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26443999 vol min/aver 0.340! load imb.: force 10.1% pme mesh/force 1.091 Step Time 26444000 52888.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30795e+03 2.40719e+04 1.80172e+04 1.93082e+02 3.44509e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60381e+04 -2.14865e+03 -2.59000e+05 6.08210e+02 -1.44467e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50027e+04 -8.94641e+04 9.19716e+05 2.94406e+02 -1.84113e+02 Constr. rmsd 2.91705e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26444999 vol min/aver 0.337! load imb.: force 11.8% pme mesh/force 1.122 Step Time 26445000 52890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45637e+03 2.40551e+04 1.81232e+04 1.93691e+02 3.50404e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60144e+04 -2.33798e+03 -2.59065e+05 6.41404e+02 -1.44415e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49777e+04 -8.94374e+04 9.19766e+05 2.94272e+02 -2.41802e+02 Constr. rmsd 2.97419e-06 DD step 26445999 vol min/aver 0.361 load imb.: force 12.3% pme mesh/force 1.091 Step Time 26446000 52892.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56609e+03 2.41128e+04 1.82231e+04 2.10369e+02 3.36098e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58236e+04 -1.70598e+03 -2.59727e+05 5.91691e+02 -1.44545e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48484e+04 -8.96962e+04 9.19812e+05 2.93580e+02 7.98954e+01 Constr. rmsd 2.87324e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26446999 vol min/aver 0.339! load imb.: force 14.2% pme mesh/force 1.069 Step Time 26447000 52894.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35534e+03 2.40870e+04 1.80332e+04 1.71685e+02 3.44610e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60035e+04 -1.91221e+03 -2.59512e+05 6.39562e+02 -1.44688e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53618e+04 -8.93259e+04 9.19667e+05 2.96328e+02 -1.52699e+02 Constr. rmsd 2.97430e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26447999 vol min/aver 0.360! load imb.: force 11.2% pme mesh/force 1.068 Step Time 26448000 52896.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59060e+03 2.44924e+04 1.80839e+04 1.92019e+02 3.45150e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59528e+04 -1.82285e+03 -2.59233e+05 6.46886e+02 -1.43645e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56892e+04 -8.79561e+04 9.19692e+05 2.98081e+02 -6.94945e+02 Constr. rmsd 3.02165e-06 DD step 26448999 vol min/aver 0.316 load imb.: force 10.8% pme mesh/force 1.096 Step Time 26449000 52898.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50721e+03 2.38646e+04 1.81712e+04 1.51223e+02 3.49860e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63794e+04 -2.28996e+03 -2.59184e+05 6.47509e+02 -1.44254e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55305e+04 -8.87235e+04 9.19794e+05 2.97231e+02 2.14221e+02 Constr. rmsd 2.88440e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26449999 vol min/aver 0.314! load imb.: force 10.2% pme mesh/force 1.118 Step Time 26450000 52900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40815e+03 2.43555e+04 1.80918e+04 1.65074e+02 3.46489e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58300e+04 -2.17461e+03 -2.58708e+05 6.11284e+02 -1.43956e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49802e+04 -8.89762e+04 9.19957e+05 2.94286e+02 -8.84955e+00 Constr. rmsd 2.87764e-06 DD step 26450999 vol min/aver 0.359 load imb.: force 8.9% pme mesh/force 1.127 Step Time 26451000 52902.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46269e+03 2.41261e+04 1.81909e+04 1.51436e+02 3.39461e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62098e+04 -2.33106e+03 -2.58792e+05 6.16153e+02 -1.43971e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53201e+04 -8.86508e+04 9.19914e+05 2.96105e+02 -2.38662e+02 Constr. rmsd 2.94552e-06 DD step 26451999 vol min/aver 0.372 load imb.: force 10.1% pme mesh/force 1.101 Step Time 26452000 52904.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35346e+03 2.44624e+04 1.80124e+04 2.31215e+02 3.31282e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60244e+04 -2.36704e+03 -2.58979e+05 5.95311e+02 -1.44354e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46933e+04 -8.96606e+04 9.20142e+05 2.92750e+02 -9.28998e+01 Constr. rmsd 2.99963e-06 DD step 26452999 vol min/aver 0.372 load imb.: force 9.7% pme mesh/force 1.085 Step Time 26453000 52906.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60370e+03 2.42554e+04 1.80351e+04 1.94139e+02 3.31542e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57412e+04 -1.93797e+03 -2.59499e+05 6.15359e+02 -1.44677e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53056e+04 -8.93714e+04 9.20337e+05 2.96027e+02 -1.79516e+02 Constr. rmsd 3.02202e-06 DD step 26453999 vol min/aver 0.365 load imb.: force 11.4% pme mesh/force 1.070 Step Time 26454000 52908.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52829e+03 2.43825e+04 1.80919e+04 2.08940e+02 3.40097e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59291e+04 -2.08171e+03 -2.59508e+05 6.37974e+02 -1.44410e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53858e+04 -8.90244e+04 9.20406e+05 2.96457e+02 1.48695e+02 Constr. rmsd 3.04056e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26454999 vol min/aver 0.372! load imb.: force 11.8% pme mesh/force 1.087 Step Time 26455000 52910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42634e+03 2.44928e+04 1.78495e+04 1.67849e+02 3.42995e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60800e+04 -2.12207e+03 -2.59282e+05 5.76018e+02 -1.44381e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55926e+04 -8.87888e+04 9.20319e+05 2.97564e+02 4.20303e+02 Constr. rmsd 3.03860e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 26455999 vol min/aver 0.374! load imb.: force 8.3% pme mesh/force 1.087 Step Time 26456000 52912.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43040e+03 2.38804e+04 1.80999e+04 1.91259e+02 3.44589e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62459e+04 -1.01292e+03 -2.60867e+05 6.18376e+02 -1.44968e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50321e+04 -8.99361e+04 9.20331e+05 2.94563e+02 3.46358e+02 Constr. rmsd 3.07970e-06 DD step 26456999 vol min/aver 0.368 load imb.: force 9.3% pme mesh/force 1.089 Step Time 26457000 52914.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40916e+03 2.42805e+04 1.80328e+04 1.88354e+02 3.33827e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58651e+04 -2.22112e+03 -2.59019e+05 6.66384e+02 -1.44460e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50723e+04 -8.93876e+04 9.20327e+05 2.94779e+02 6.89851e+01 Constr. rmsd 3.05010e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26457999 vol min/aver 0.360! load imb.: force 9.6% pme mesh/force 1.075 Step Time 26458000 52916.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63984e+03 2.41960e+04 1.80629e+04 1.95263e+02 3.49562e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63089e+04 -1.85806e+03 -2.59585e+05 6.86203e+02 -1.43858e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50895e+04 -8.87690e+04 9.20362e+05 2.94871e+02 1.15816e+02 Constr. rmsd 2.94943e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 26458999 vol min/aver 0.376! load imb.: force 11.3% pme mesh/force 1.057 Step Time 26459000 52918.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44162e+03 2.41034e+04 1.79255e+04 1.86674e+02 3.44268e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60419e+04 -2.22493e+03 -2.58966e+05 6.52697e+02 -1.44396e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51980e+04 -8.91983e+04 9.20418e+05 2.95451e+02 2.78114e+02 Constr. rmsd 2.96520e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 26459999 vol min/aver 0.377! load imb.: force 11.2% pme mesh/force 1.086 Step Time 26460000 52920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47417e+03 2.43731e+04 1.82056e+04 1.88548e+02 3.43491e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60148e+04 -2.37909e+03 -2.58987e+05 6.13749e+02 -1.44061e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57940e+04 -8.82672e+04 9.20428e+05 2.98642e+02 6.58445e+01 Constr. rmsd 3.09825e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26460999 vol min/aver 0.326! load imb.: force 9.5% pme mesh/force 1.072 Step Time 26461000 52922.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50648e+03 2.44923e+04 1.78912e+04 1.75168e+02 3.42937e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63021e+04 -2.13835e+03 -2.59240e+05 6.32337e+02 -1.43949e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53922e+04 -8.85568e+04 9.20614e+05 2.96491e+02 2.65543e+02 Constr. rmsd 2.95452e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 26461999 vol min/aver 0.328! load imb.: force 11.4% pme mesh/force 1.067 Step Time 26462000 52924.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59850e+03 2.45440e+04 1.81545e+04 1.84051e+02 3.44303e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62851e+04 -1.73097e+03 -2.59854e+05 5.94567e+02 -1.43781e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51920e+04 -8.85891e+04 9.20641e+05 2.95419e+02 1.25429e+02 Constr. rmsd 3.09590e-06 DD step 26462999 vol min/aver 0.337 load imb.: force 9.2% pme mesh/force 1.074 Step Time 26463000 52926.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58544e+03 2.44725e+04 1.80396e+04 1.88484e+02 3.35386e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59954e+04 -2.74514e+03 -2.58305e+05 6.39603e+02 -1.43775e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56677e+04 -8.81075e+04 9.20734e+05 2.97965e+02 -1.77260e+01 Constr. rmsd 2.98076e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 26463999 vol min/aver 0.313! load imb.: force 11.6% pme mesh/force 1.096 Step Time 26464000 52928.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40010e+03 2.45691e+04 1.80488e+04 2.23020e+02 3.52974e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62109e+04 -2.48454e+03 -2.59257e+05 6.12067e+02 -1.44148e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45852e+04 -8.95629e+04 9.20509e+05 2.92171e+02 -3.68112e+02 Constr. rmsd 3.04165e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 26464999 vol min/aver 0.336! load imb.: force 10.6% pme mesh/force 1.086 Step Time 26465000 52930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49818e+03 2.42449e+04 1.78569e+04 1.63872e+02 3.34457e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61528e+04 -1.84107e+03 -2.59706e+05 6.43736e+02 -1.44642e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56767e+04 -8.89650e+04 9.20478e+05 2.98014e+02 -1.03737e+02 Constr. rmsd 2.97332e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 26465999 vol min/aver 0.334! load imb.: force 9.1% pme mesh/force 1.088 Step Time 26466000 52932.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66159e+03 2.39844e+04 1.81034e+04 1.44648e+02 3.44409e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59425e+04 -2.37499e+03 -2.59422e+05 6.40801e+02 -1.44875e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43253e+04 -9.05500e+04 9.20394e+05 2.90780e+02 -3.86015e+02 Constr. rmsd 3.07502e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 26466999 vol min/aver 0.337! load imb.: force 9.3% pme mesh/force 1.069 Step Time 26467000 52934.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39307e+03 2.43534e+04 1.78226e+04 2.10486e+02 3.46271e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58755e+04 -2.18159e+03 -2.58797e+05 6.42147e+02 -1.44219e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49970e+04 -8.92222e+04 9.20466e+05 2.94375e+02 8.26766e+01 Constr. rmsd 3.10857e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 26467999 vol min/aver 0.330! load imb.: force 11.9% pme mesh/force 1.091 Step Time 26468000 52936.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45590e+03 2.41506e+04 1.81084e+04 2.50061e+02 3.51142e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60856e+04 -2.48446e+03 -2.58682e+05 6.34588e+02 -1.43970e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59921e+04 -8.79774e+04 9.20415e+05 2.99702e+02 6.80191e+01 Constr. rmsd 2.94539e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 26468999 vol min/aver 0.299! load imb.: force 11.2% pme mesh/force 1.081 Step Time 26469000 52938.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55464e+03 2.43999e+04 1.79575e+04 1.67021e+02 3.34958e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58776e+04 -2.06648e+03 -2.58920e+05 6.48435e+02 -1.44032e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51293e+04 -8.89028e+04 9.20551e+05 2.95084e+02 -5.66489e+02 Constr. rmsd 2.96926e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26469999 vol min/aver 0.349! load imb.: force 8.7% pme mesh/force 1.071 Step Time 26470000 52940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56902e+03 2.47342e+04 1.79411e+04 1.77296e+02 3.41210e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59344e+04 -2.23829e+03 -2.58457e+05 6.56589e+02 -1.43271e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55484e+04 -8.77225e+04 9.20858e+05 2.97327e+02 1.29729e+01 Constr. rmsd 3.09697e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26470999 vol min/aver 0.332! load imb.: force 11.4% pme mesh/force 1.136 Step Time 26471000 52942.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57832e+03 2.45299e+04 1.80464e+04 1.91020e+02 3.41745e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63151e+04 -2.41512e+03 -2.58711e+05 6.51207e+02 -1.43397e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63229e+04 -8.70738e+04 9.20872e+05 3.01473e+02 8.30811e+01 Constr. rmsd 3.26454e-06 DD step 26471999 vol min/aver 0.322 load imb.: force 11.2% pme mesh/force 1.092 Step Time 26472000 52944.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68914e+03 2.43421e+04 1.78941e+04 1.76029e+02 3.43841e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62103e+04 -2.27964e+03 -2.58950e+05 6.55250e+02 -1.43824e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55534e+04 -8.82705e+04 9.20912e+05 2.97354e+02 4.54388e+02 Constr. rmsd 3.22236e-06 DD step 26472999 vol min/aver 0.321 load imb.: force 11.1% pme mesh/force 1.075 Step Time 26473000 52946.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51361e+03 2.41439e+04 1.80446e+04 2.10128e+02 3.47156e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61625e+04 -1.92427e+03 -2.59409e+05 6.01848e+02 -1.44186e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54464e+04 -8.87392e+04 9.20883e+05 2.96781e+02 6.08373e+02 Constr. rmsd 3.05340e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26473999 vol min/aver 0.317! load imb.: force 9.5% pme mesh/force 1.120 Step Time 26474000 52948.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37408e+03 2.49629e+04 1.79914e+04 2.08193e+02 3.34286e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57293e+04 -1.15965e+03 -2.59672e+05 6.00833e+02 -1.43622e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51593e+04 -8.84630e+04 9.21001e+05 2.95244e+02 3.94116e+01 Constr. rmsd 2.99764e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26474999 vol min/aver 0.308! load imb.: force 11.5% pme mesh/force 1.075 Step Time 26475000 52950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43083e+03 2.41952e+04 1.79158e+04 1.95180e+02 3.39002e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57118e+04 -1.34672e+03 -2.59931e+05 6.23818e+02 -1.44815e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44721e+04 -9.03431e+04 9.21056e+05 2.91566e+02 -4.00406e+02 Constr. rmsd 2.91771e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 26475999 vol min/aver 0.310! load imb.: force 10.8% pme mesh/force 1.088 Step Time 26476000 52952.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51076e+03 2.40526e+04 1.79905e+04 1.77853e+02 3.40312e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61450e+04 -1.89290e+03 -2.60091e+05 6.23216e+02 -1.45081e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50884e+04 -8.99926e+04 9.20970e+05 2.94865e+02 -5.10449e+00 Constr. rmsd 3.20223e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 26476999 vol min/aver 0.340! load imb.: force 11.8% pme mesh/force 1.090 Step Time 26477000 52954.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38851e+03 2.43332e+04 1.79150e+04 1.83675e+02 3.40863e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60793e+04 -2.63054e+03 -2.58988e+05 6.04936e+02 -1.44705e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50042e+04 -8.97008e+04 9.21101e+05 2.94414e+02 -1.60523e+02 Constr. rmsd 3.14564e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 26477999 vol min/aver 0.377! load imb.: force 10.8% pme mesh/force 1.058 Step Time 26478000 52956.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55360e+03 2.45738e+04 1.79024e+04 2.02906e+02 3.29777e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58243e+04 -2.38805e+03 -2.58589e+05 6.10919e+02 -1.44011e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45635e+04 -8.94475e+04 9.21114e+05 2.92055e+02 -2.16057e+02 Constr. rmsd 2.97674e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 26478999 vol min/aver 0.363! load imb.: force 9.6% pme mesh/force 1.134 Step Time 26479000 52958.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.74288e+03 2.43337e+04 1.80437e+04 2.04816e+02 3.49140e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57660e+04 -1.80581e+03 -2.59317e+05 5.64388e+02 -1.43976e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57314e+04 -8.82444e+04 9.21223e+05 2.98306e+02 4.27108e+02 Constr. rmsd 2.95746e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26479999 vol min/aver 0.330! load imb.: force 8.7% pme mesh/force 1.106 Step Time 26480000 52960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.73430e+03 2.42552e+04 1.80836e+04 1.70052e+02 3.48985e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60225e+04 -2.27994e+03 -2.58965e+05 5.82573e+02 -1.43907e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62563e+04 -8.76502e+04 9.21109e+05 3.01116e+02 -4.31998e+01 Constr. rmsd 3.08507e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 26480999 vol min/aver 0.356! load imb.: force 14.4% pme mesh/force 1.080 Step Time 26481000 52962.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34017e+03 2.46350e+04 1.79507e+04 2.07877e+02 3.49311e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58922e+04 -1.67341e+03 -2.59097e+05 6.16206e+02 -1.43635e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62134e+04 -8.74214e+04 9.21163e+05 3.00887e+02 4.31850e+02 Constr. rmsd 3.08894e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26481999 vol min/aver 0.352! load imb.: force 11.2% pme mesh/force 1.116 Step Time 26482000 52964.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56603e+03 2.44823e+04 1.80163e+04 1.80515e+02 3.37194e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57078e+04 -1.89695e+03 -2.58806e+05 6.10248e+02 -1.43768e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54918e+04 -8.82758e+04 9.21095e+05 2.97024e+02 -1.80469e+02 Constr. rmsd 3.15964e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 26482999 vol min/aver 0.337! load imb.: force 10.8% pme mesh/force 1.083 Step Time 26483000 52966.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54784e+03 2.42885e+04 1.79770e+04 1.59640e+02 3.44451e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58301e+04 -1.10639e+03 -2.59740e+05 6.30149e+02 -1.43969e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55696e+04 -8.83991e+04 9.21030e+05 2.97440e+02 3.12176e+02 Constr. rmsd 3.02941e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26483999 vol min/aver 0.349! load imb.: force 10.8% pme mesh/force 1.118 Step Time 26484000 52968.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43065e+03 2.41887e+04 1.77143e+04 1.87127e+02 3.43306e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59576e+04 -1.78402e+03 -2.58827e+05 6.21850e+02 -1.44077e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58805e+04 -8.81967e+04 9.21156e+05 2.99105e+02 1.76249e+02 Constr. rmsd 3.12076e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26484999 vol min/aver 0.347! load imb.: force 9.6% pme mesh/force 1.088 Step Time 26485000 52970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54792e+03 2.44795e+04 1.80279e+04 1.86284e+02 3.52618e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60709e+04 -2.10828e+03 -2.58660e+05 6.41018e+02 -1.43288e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58117e+04 -8.74765e+04 9.21140e+05 2.98736e+02 -1.48544e+02 Constr. rmsd 2.89840e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26485999 vol min/aver 0.326! load imb.: force 8.9% pme mesh/force 1.091 Step Time 26486000 52972.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43293e+03 2.43207e+04 1.80014e+04 2.04195e+02 3.39654e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59386e+04 -2.31412e+03 -2.58512e+05 6.00060e+02 -1.43932e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48447e+04 -8.90870e+04 9.21296e+05 2.93561e+02 -5.26062e+02 Constr. rmsd 2.99015e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26486999 vol min/aver 0.311! load imb.: force 15.4% pme mesh/force 1.091 Step Time 26487000 52974.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47992e+03 2.40002e+04 1.79696e+04 1.95075e+02 3.47390e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58347e+04 -1.82198e+03 -2.59375e+05 6.16410e+02 -1.44627e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58782e+04 -8.87486e+04 9.21253e+05 2.99092e+02 6.13392e+02 Constr. rmsd 3.12772e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26487999 vol min/aver 0.306! load imb.: force 9.3% pme mesh/force 1.104 Step Time 26488000 52976.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39973e+03 2.46375e+04 1.79935e+04 1.98902e+02 3.48133e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60296e+04 -2.39921e+03 -2.58448e+05 6.01892e+02 -1.43504e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58643e+04 -8.76399e+04 9.21455e+05 2.99018e+02 -2.99936e+02 Constr. rmsd 2.95015e-06 DD step 26488999 vol min/aver 0.312 load imb.: force 11.2% pme mesh/force 1.052 Step Time 26489000 52978.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51247e+03 2.44336e+04 1.79303e+04 1.76155e+02 3.36336e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60730e+04 -2.17741e+03 -2.58667e+05 6.08597e+02 -1.43747e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58536e+04 -8.78930e+04 9.21471e+05 2.98961e+02 -2.25034e+02 Constr. rmsd 3.13985e-06 DD step 26489999 vol min/aver 0.307 load imb.: force 11.2% pme mesh/force 1.107 Step Time 26490000 52980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48402e+03 2.41749e+04 1.78872e+04 1.53428e+02 3.43655e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61947e+04 -2.53816e+03 -2.59315e+05 6.43509e+02 -1.44879e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45122e+04 -9.03663e+04 9.21624e+05 2.91781e+02 3.13478e+01 Constr. rmsd 2.87616e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26490999 vol min/aver 0.315! load imb.: force 14.8% pme mesh/force 1.112 Step Time 26491000 52982.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59398e+03 2.40911e+04 1.78145e+04 2.15601e+02 3.39684e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60406e+04 -2.04749e+03 -2.59445e+05 6.01437e+02 -1.44738e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52267e+04 -8.95114e+04 9.21561e+05 2.95605e+02 -1.32929e+02 Constr. rmsd 2.98388e-06 DD step 26491999 vol min/aver 0.303 load imb.: force 10.3% pme mesh/force 1.111 Step Time 26492000 52984.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50476e+03 2.39249e+04 1.79753e+04 1.77849e+02 3.37403e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59961e+04 -2.71395e+03 -2.59044e+05 6.13536e+02 -1.45192e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51327e+04 -9.00592e+04 9.21588e+05 2.95102e+02 -2.28494e+02 Constr. rmsd 2.97610e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26492999 vol min/aver 0.320! load imb.: force 10.5% pme mesh/force 1.102 Step Time 26493000 52986.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53438e+03 2.41095e+04 1.77923e+04 1.75366e+02 3.48364e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63731e+04 -2.30154e+03 -2.59155e+05 5.97505e+02 -1.44391e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51893e+04 -8.92015e+04 9.21725e+05 2.95405e+02 -1.94883e+02 Constr. rmsd 3.04941e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26493999 vol min/aver 0.320! load imb.: force 10.8% pme mesh/force 1.087 Step Time 26494000 52988.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55221e+03 2.40957e+04 1.78048e+04 1.91380e+02 3.44932e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63680e+04 -2.21053e+03 -2.59228e+05 6.41443e+02 -1.44336e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51135e+04 -8.92221e+04 9.21726e+05 2.94999e+02 5.10587e+02 Constr. rmsd 2.89853e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26494999 vol min/aver 0.310! load imb.: force 10.3% pme mesh/force 1.078 Step Time 26495000 52990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57302e+03 2.44392e+04 1.77923e+04 2.02944e+02 3.34709e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62542e+04 -2.15075e+03 -2.59134e+05 6.10425e+02 -1.44065e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51237e+04 -8.89416e+04 9.21873e+05 2.95054e+02 -4.83849e+02 Constr. rmsd 2.96112e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26495999 vol min/aver 0.324! load imb.: force 9.7% pme mesh/force 1.099 Step Time 26496000 52992.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41043e+03 2.45690e+04 1.77142e+04 1.45716e+02 3.29445e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62229e+04 -1.95138e+03 -2.59929e+05 6.37091e+02 -1.44887e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51504e+04 -8.97365e+04 9.21848e+05 2.95197e+02 4.58372e+01 Constr. rmsd 2.88947e-06 DD step 26496999 vol min/aver 0.305 load imb.: force 7.4% pme mesh/force 1.098 Step Time 26497000 52994.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58735e+03 2.42083e+04 1.78424e+04 2.29749e+02 3.48264e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63110e+04 -1.19949e+03 -2.60530e+05 5.94387e+02 -1.44473e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44780e+04 -8.99952e+04 9.21901e+05 2.91597e+02 5.56047e+02 Constr. rmsd 3.02911e-06 DD step 26497999 vol min/aver 0.307 load imb.: force 7.8% pme mesh/force 1.089 Step Time 26498000 52996.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46127e+03 2.47716e+04 1.78301e+04 2.01866e+02 3.49624e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59518e+04 -2.25744e+03 -2.59332e+05 6.48420e+02 -1.44228e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50739e+04 -8.91543e+04 9.21972e+05 2.94787e+02 5.43183e+02 Constr. rmsd 2.94696e-06 DD step 26498999 vol min/aver 0.316 load imb.: force 10.8% pme mesh/force 1.057 Step Time 26499000 52998.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55348e+03 2.43228e+04 1.78432e+04 1.67924e+02 3.45620e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62582e+04 -1.70625e+03 -2.59913e+05 6.15227e+02 -1.44402e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48804e+04 -8.95217e+04 9.22122e+05 2.93751e+02 6.33501e+01 Constr. rmsd 3.03112e-06 DD step 26499999 vol min/aver 0.299 load imb.: force 8.8% pme mesh/force 1.084 Step Time 26500000 53000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61956e+03 2.44654e+04 1.80146e+04 1.84079e+02 3.34134e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59556e+04 -2.24781e+03 -2.58525e+05 6.26048e+02 -1.43566e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56105e+04 -8.79552e+04 9.21846e+05 2.97660e+02 -2.42892e+02 Constr. rmsd 2.98840e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26500999 vol min/aver 0.308! load imb.: force 11.3% pme mesh/force 1.098 Step Time 26501000 53002.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64486e+03 2.41337e+04 1.80369e+04 1.80778e+02 3.49463e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60913e+04 -2.37918e+03 -2.59684e+05 5.95478e+02 -1.44886e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50398e+04 -8.98460e+04 9.21842e+05 2.94604e+02 -2.30805e+02 Constr. rmsd 3.01668e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26501999 vol min/aver 0.288! load imb.: force 9.8% pme mesh/force 1.093 Step Time 26502000 53004.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42507e+03 2.43704e+04 1.80417e+04 1.76128e+02 3.49856e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59042e+04 -2.96819e+03 -2.58660e+05 6.33071e+02 -1.44579e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49130e+04 -8.96663e+04 9.21996e+05 2.93926e+02 4.43056e+01 Constr. rmsd 2.98601e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26502999 vol min/aver 0.288! load imb.: force 9.8% pme mesh/force 1.081 Step Time 26503000 53006.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34819e+03 2.38577e+04 1.78158e+04 1.96062e+02 3.47728e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62259e+04 -1.73232e+03 -2.59887e+05 6.17473e+02 -1.45081e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53328e+04 -8.97477e+04 9.22023e+05 2.96173e+02 2.96312e+02 Constr. rmsd 2.93947e-06 DD step 26503999 vol min/aver 0.306 load imb.: force 10.8% pme mesh/force 1.053 Step Time 26504000 53008.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36301e+03 2.43908e+04 1.80709e+04 1.89620e+02 3.58354e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61790e+04 -2.13595e+03 -2.59295e+05 6.03091e+02 -1.44051e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47421e+04 -8.93085e+04 9.22072e+05 2.93011e+02 -2.32405e+01 Constr. rmsd 2.89608e-06 DD step 26504999 vol min/aver 0.287 load imb.: force 11.0% pme mesh/force 1.086 Step Time 26505000 53010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57767e+03 2.42917e+04 1.80328e+04 2.07128e+02 3.40980e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61413e+04 -1.99212e+03 -2.59416e+05 6.16420e+02 -1.44131e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48788e+04 -8.92525e+04 9.22043e+05 2.93743e+02 3.40497e+01 Constr. rmsd 2.97470e-06 DD step 26505999 vol min/aver 0.319 load imb.: force 9.4% pme mesh/force 1.103 Step Time 26506000 53012.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46574e+03 2.42266e+04 1.79170e+04 1.89591e+02 3.42838e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61499e+04 -1.85632e+03 -2.59853e+05 5.99249e+02 -1.44733e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52950e+04 -8.94384e+04 9.22244e+05 2.95971e+02 2.53453e+02 Constr. rmsd 3.00455e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26506999 vol min/aver 0.324! load imb.: force 9.6% pme mesh/force 1.123 Step Time 26507000 53014.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47928e+03 2.44458e+04 1.80557e+04 1.73654e+02 3.52695e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64085e+04 -2.04565e+03 -2.60098e+05 6.00234e+02 -1.44453e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50980e+04 -8.93552e+04 9.22331e+05 2.94916e+02 2.65655e+01 Constr. rmsd 2.89045e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26507999 vol min/aver 0.321! load imb.: force 9.0% pme mesh/force 1.095 Step Time 26508000 53016.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52350e+03 2.40105e+04 1.80393e+04 2.10817e+02 3.47037e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60995e+04 -1.88162e+03 -2.59700e+05 6.34444e+02 -1.44593e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56479e+04 -8.89449e+04 9.22312e+05 2.97859e+02 -1.76176e+01 Constr. rmsd 3.16774e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26508999 vol min/aver 0.313! load imb.: force 10.6% pme mesh/force 1.094 Step Time 26509000 53018.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46045e+03 2.44380e+04 1.79676e+04 1.50380e+02 3.50650e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59661e+04 -2.19063e+03 -2.58515e+05 6.56540e+02 -1.43560e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57920e+04 -8.77682e+04 9.22411e+05 2.98631e+02 3.19307e+02 Constr. rmsd 3.27597e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 26509999 vol min/aver 0.302! load imb.: force 15.3% pme mesh/force 1.095 Step Time 26510000 53020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51130e+03 2.43661e+04 1.79920e+04 1.71063e+02 3.52313e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61092e+04 -2.20631e+03 -2.59085e+05 6.21667e+02 -1.43997e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57403e+04 -8.82570e+04 9.22393e+05 2.98354e+02 2.99615e+02 Constr. rmsd 3.05757e-06 DD step 26510999 vol min/aver 0.308 load imb.: force 9.9% pme mesh/force 1.048 Step Time 26511000 53022.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37302e+03 2.40126e+04 1.78830e+04 2.09412e+02 3.38475e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62881e+04 -2.65028e+03 -2.59024e+05 6.24441e+02 -1.44899e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50568e+04 -8.98425e+04 9.22467e+05 2.94696e+02 2.94255e+02 Constr. rmsd 3.02838e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26511999 vol min/aver 0.323! load imb.: force 9.1% pme mesh/force 1.089 Step Time 26512000 53024.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46892e+03 2.47581e+04 1.81518e+04 1.50300e+02 3.50637e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60286e+04 -2.90395e+03 -2.58110e+05 6.01870e+02 -1.43348e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51071e+04 -8.82410e+04 9.22552e+05 2.94965e+02 2.02815e+02 Constr. rmsd 3.00398e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26512999 vol min/aver 0.376! load imb.: force 9.2% pme mesh/force 1.080 Step Time 26513000 53026.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44046e+03 2.44447e+04 1.80222e+04 1.73595e+02 3.40980e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62897e+04 -3.12525e+03 -2.58368e+05 6.46816e+02 -1.44066e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53563e+04 -8.87094e+04 9.22581e+05 2.96299e+02 1.58610e+00 Constr. rmsd 2.91178e-06 DD step 26513999 vol min/aver 0.329 load imb.: force 11.3% pme mesh/force 1.085 Step Time 26514000 53028.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39442e+03 2.42586e+04 1.81062e+04 1.84369e+02 3.35773e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64133e+04 -1.70589e+03 -2.60653e+05 6.14456e+02 -1.45030e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54046e+04 -8.96258e+04 9.22524e+05 2.96557e+02 6.04361e+01 Constr. rmsd 2.95457e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26514999 vol min/aver 0.361! load imb.: force 11.3% pme mesh/force 1.075 Step Time 26515000 53030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71544e+03 2.44069e+04 1.79680e+04 1.53538e+02 3.38640e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64458e+04 -1.62813e+03 -2.60300e+05 6.27034e+02 -1.44226e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45351e+04 -8.96905e+04 9.22511e+05 2.91903e+02 1.18244e+02 Constr. rmsd 2.93566e-06 DD step 26515999 vol min/aver 0.362 load imb.: force 10.7% pme mesh/force 1.092 Step Time 26516000 53032.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51844e+03 2.46463e+04 1.78663e+04 1.48597e+02 3.38408e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64171e+04 -3.06657e+03 -2.58749e+05 6.09328e+02 -1.44226e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56024e+04 -8.86234e+04 9.22557e+05 2.97616e+02 -2.82202e+02 Constr. rmsd 2.89505e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26516999 vol min/aver 0.339! load imb.: force 11.7% pme mesh/force 1.039 Step Time 26517000 53034.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58923e+03 2.42701e+04 1.80770e+04 1.71031e+02 3.38360e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63620e+04 -2.79794e+03 -2.57982e+05 6.23247e+02 -1.43303e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61481e+04 -8.71552e+04 9.22575e+05 3.00537e+02 -4.11991e+01 Constr. rmsd 3.03333e-06 DD step 26517999 vol min/aver 0.356 load imb.: force 11.4% pme mesh/force 1.107 Step Time 26518000 53036.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58496e+03 2.42073e+04 1.79275e+04 1.78503e+02 3.41189e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65458e+04 -1.80534e+03 -2.59879e+05 6.19682e+02 -1.44208e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47583e+04 -8.94501e+04 9.22576e+05 2.93098e+02 2.91743e+02 Constr. rmsd 2.86465e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26518999 vol min/aver 0.354! load imb.: force 12.7% pme mesh/force 1.106 Step Time 26519000 53038.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54557e+03 2.42089e+04 1.77872e+04 1.67894e+02 3.35968e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64702e+04 -2.32121e+03 -2.59688e+05 5.51489e+02 -1.44918e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50919e+04 -8.98265e+04 9.22679e+05 2.94884e+02 -7.24060e+02 Constr. rmsd 2.93406e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26519999 vol min/aver 0.337! load imb.: force 10.3% pme mesh/force 1.057 Step Time 26520000 53040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36389e+03 2.44378e+04 1.79003e+04 1.65323e+02 3.52021e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67940e+04 -1.73745e+03 -2.60700e+05 6.35976e+02 -1.44620e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51856e+04 -8.94348e+04 9.22666e+05 2.95385e+02 -2.16580e+01 Constr. rmsd 3.01340e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26520999 vol min/aver 0.344! load imb.: force 12.7% pme mesh/force 1.045 Step Time 26521000 53042.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60251e+03 2.42230e+04 1.78542e+04 1.79653e+02 3.50239e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67377e+04 -2.75295e+03 -2.58961e+05 6.15991e+02 -1.43998e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48442e+04 -8.91543e+04 9.22655e+05 2.93558e+02 -4.48215e+01 Constr. rmsd 2.89284e-06 DD step 26521999 vol min/aver 0.353 load imb.: force 9.3% pme mesh/force 1.122 Step Time 26522000 53044.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57500e+03 2.40402e+04 1.80396e+04 1.95143e+02 3.31502e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62765e+04 -2.62921e+03 -2.58745e+05 6.73951e+02 -1.44259e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51044e+04 -8.91541e+04 9.22610e+05 2.94951e+02 -5.74236e+01 Constr. rmsd 3.04928e-06 DD step 26522999 vol min/aver 0.329 load imb.: force 9.4% pme mesh/force 1.106 Step Time 26523000 53046.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50327e+03 2.45405e+04 1.81038e+04 1.58677e+02 3.39949e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63904e+04 -2.13535e+03 -2.58921e+05 6.43814e+02 -1.43317e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54264e+04 -8.78904e+04 9.22587e+05 2.96674e+02 -1.01017e+02 Constr. rmsd 3.15106e-06 DD step 26523999 vol min/aver 0.317 load imb.: force 13.0% pme mesh/force 1.077 Step Time 26524000 53048.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26926e+03 2.43094e+04 1.79210e+04 1.76584e+02 3.35284e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61343e+04 -1.96948e+03 -2.59093e+05 5.98269e+02 -1.44301e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49368e+04 -8.93640e+04 9.22682e+05 2.94053e+02 1.42244e+01 Constr. rmsd 3.05765e-06 DD step 26524999 vol min/aver 0.316 load imb.: force 12.0% pme mesh/force 1.094 Step Time 26525000 53050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55414e+03 2.46110e+04 1.77004e+04 2.26101e+02 3.38121e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61615e+04 -1.96944e+03 -2.58976e+05 6.29965e+02 -1.43681e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54113e+04 -8.82701e+04 9.22743e+05 2.96593e+02 2.51436e+02 Constr. rmsd 3.00428e-06 DD step 26525999 vol min/aver 0.314 load imb.: force 11.4% pme mesh/force 1.079 Step Time 26526000 53052.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51054e+03 2.46850e+04 1.78616e+04 1.59781e+02 3.34778e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63937e+04 -2.56484e+03 -2.58659e+05 6.11579e+02 -1.43653e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50337e+04 -8.86198e+04 9.22934e+05 2.94572e+02 2.27182e+02 Constr. rmsd 2.94273e-06 DD step 26526999 vol min/aver 0.337 load imb.: force 10.7% pme mesh/force 1.072 Step Time 26527000 53054.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64313e+03 2.41626e+04 1.79490e+04 2.12577e+02 3.33830e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62246e+04 -2.50451e+03 -2.58318e+05 6.23409e+02 -1.43669e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52960e+04 -8.83731e+04 9.22834e+05 2.95976e+02 -3.40527e+02 Constr. rmsd 3.01990e-06 DD step 26527999 vol min/aver 0.345 load imb.: force 9.9% pme mesh/force 1.073 Step Time 26528000 53056.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66747e+03 2.45536e+04 1.80934e+04 1.97375e+02 3.49831e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60449e+04 -2.93771e+03 -2.57668e+05 6.31053e+02 -1.42920e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51582e+04 -8.77617e+04 9.22918e+05 2.95239e+02 6.28133e+01 Constr. rmsd 2.99046e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 26528999 vol min/aver 0.340! load imb.: force 12.3% pme mesh/force 1.079 Step Time 26529000 53058.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43664e+03 2.45137e+04 1.79270e+04 1.94752e+02 3.31293e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59977e+04 -2.22342e+03 -2.58193e+05 6.29070e+02 -1.43405e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56449e+04 -8.77597e+04 9.22996e+05 2.97844e+02 2.88862e+02 Constr. rmsd 2.94092e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 26529999 vol min/aver 0.342! load imb.: force 11.4% pme mesh/force 1.101 Step Time 26530000 53060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46327e+03 2.43527e+04 1.80408e+04 1.88524e+02 3.50086e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60817e+04 -2.39624e+03 -2.58710e+05 6.18723e+02 -1.43859e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53539e+04 -8.85055e+04 9.23020e+05 2.96286e+02 -1.13997e+02 Constr. rmsd 3.08139e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 26530999 vol min/aver 0.340! load imb.: force 9.3% pme mesh/force 1.067 Step Time 26531000 53062.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63856e+03 2.50083e+04 1.79040e+04 2.48861e+02 3.45789e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61229e+04 -2.12943e+03 -2.58591e+05 6.39933e+02 -1.42700e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52699e+04 -8.74304e+04 9.23090e+05 2.95836e+02 2.46062e+02 Constr. rmsd 2.86414e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26531999 vol min/aver 0.322! load imb.: force 12.3% pme mesh/force 1.106 Step Time 26532000 53064.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52413e+03 2.47642e+04 1.78734e+04 1.72674e+02 3.26781e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61246e+04 -2.22529e+03 -2.58805e+05 6.08360e+02 -1.43695e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53293e+04 -8.83656e+04 9.22945e+05 2.96154e+02 3.33515e+01 Constr. rmsd 3.04137e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26532999 vol min/aver 0.329! load imb.: force 11.1% pme mesh/force 1.090 Step Time 26533000 53066.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70291e+03 2.40682e+04 1.80173e+04 2.12978e+02 3.49156e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63724e+04 -2.23332e+03 -2.59334e+05 6.15556e+02 -1.44086e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52565e+04 -8.88296e+04 9.23028e+05 2.95764e+02 1.31265e+02 Constr. rmsd 2.90629e-06 DD step 26533999 vol min/aver 0.330 load imb.: force 11.4% pme mesh/force 1.112 Step Time 26534000 53068.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41884e+03 2.39460e+04 1.79010e+04 1.58586e+02 3.36582e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61257e+04 -2.79717e+03 -2.58083e+05 5.89496e+02 -1.44375e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50367e+04 -8.93382e+04 9.22939e+05 2.94588e+02 -6.34931e+02 Constr. rmsd 2.99374e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26534999 vol min/aver 0.340! load imb.: force 10.6% pme mesh/force 1.113 Step Time 26535000 53070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64612e+03 2.44140e+04 1.79545e+04 1.95716e+02 3.45402e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63549e+04 -2.52384e+03 -2.57885e+05 6.40898e+02 -1.42749e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51242e+04 -8.76243e+04 9.23179e+05 2.95057e+02 -3.90111e+02 Constr. rmsd 3.05532e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26535999 vol min/aver 0.355! load imb.: force 9.2% pme mesh/force 1.115 Step Time 26536000 53072.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49811e+03 2.46944e+04 1.79001e+04 2.16531e+02 3.41577e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61985e+04 -1.97684e+03 -2.58726e+05 6.61129e+02 -1.43118e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62332e+04 -8.68853e+04 9.23201e+05 3.00992e+02 2.85690e+01 Constr. rmsd 3.01626e-06 DD step 26536999 vol min/aver 0.363 load imb.: force 8.9% pme mesh/force 1.132 Step Time 26537000 53074.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40730e+03 2.45973e+04 1.80165e+04 1.91943e+02 3.38144e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59364e+04 -2.24868e+03 -2.58192e+05 6.14615e+02 -1.43295e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55691e+04 -8.77257e+04 9.23293e+05 2.97438e+02 3.03963e+02 Constr. rmsd 3.02155e-06 DD step 26537999 vol min/aver 0.352 load imb.: force 11.3% pme mesh/force 1.078 Step Time 26538000 53076.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53225e+03 2.45372e+04 1.79994e+04 2.19344e+02 3.50800e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62720e+04 -1.62269e+03 -2.59396e+05 6.60170e+02 -1.43290e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52701e+04 -8.80203e+04 9.23273e+05 2.95837e+02 2.40277e+02 Constr. rmsd 3.11889e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26538999 vol min/aver 0.351! load imb.: force 10.2% pme mesh/force 1.100 Step Time 26539000 53078.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41623e+03 2.44123e+04 1.79719e+04 2.01579e+02 3.34809e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60057e+04 -1.84751e+03 -2.59860e+05 6.27598e+02 -1.44724e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54133e+04 -8.93106e+04 9.23378e+05 2.96604e+02 -1.42745e+02 Constr. rmsd 2.96778e-06 DD step 26539999 vol min/aver 0.356 load imb.: force 12.2% pme mesh/force 1.070 Step Time 26540000 53080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30720e+03 2.42939e+04 1.77779e+04 1.94072e+02 3.40653e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63193e+04 -1.23677e+03 -2.59989e+05 5.85176e+02 -1.44342e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55809e+04 -8.87611e+04 9.23396e+05 2.97501e+02 6.32777e+02 Constr. rmsd 2.96709e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26540999 vol min/aver 0.315! load imb.: force 11.3% pme mesh/force 1.055 Step Time 26541000 53082.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54785e+03 2.44245e+04 1.81148e+04 1.89012e+02 3.38962e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60890e+04 -2.55459e+03 -2.58658e+05 6.14278e+02 -1.43844e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54582e+04 -8.83857e+04 9.23359e+05 2.96844e+02 -5.00560e+02 Constr. rmsd 3.15433e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26541999 vol min/aver 0.337! load imb.: force 10.2% pme mesh/force 1.102 Step Time 26542000 53084.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62492e+03 2.41990e+04 1.81029e+04 1.57954e+02 3.57108e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62529e+04 -2.24506e+03 -2.58501e+05 6.32940e+02 -1.43205e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54479e+04 -8.77567e+04 9.23331e+05 2.96789e+02 -1.14746e+02 Constr. rmsd 3.02884e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 26542999 vol min/aver 0.337! load imb.: force 8.8% pme mesh/force 1.090 Step Time 26543000 53086.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44361e+03 2.43270e+04 1.81199e+04 1.77244e+02 3.37540e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62587e+04 -2.12417e+03 -2.58832e+05 6.19936e+02 -1.43635e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58124e+04 -8.78221e+04 9.23276e+05 2.98740e+02 -8.30556e+01 Constr. rmsd 3.08227e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26543999 vol min/aver 0.348! load imb.: force 13.3% pme mesh/force 1.068 Step Time 26544000 53088.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38691e+03 2.40792e+04 1.80744e+04 1.57816e+02 3.37216e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59615e+04 -2.33596e+03 -2.59051e+05 6.39708e+02 -1.44715e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52541e+04 -8.94613e+04 9.23521e+05 2.95752e+02 7.74886e+01 Constr. rmsd 3.06057e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26544999 vol min/aver 0.368! load imb.: force 11.7% pme mesh/force 1.111 Step Time 26545000 53090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29886e+03 2.42244e+04 1.78169e+04 1.81084e+02 3.36631e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63484e+04 -1.77346e+03 -2.59459e+05 6.23376e+02 -1.44373e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41243e+04 -9.02488e+04 9.23485e+05 2.89704e+02 2.23991e+02 Constr. rmsd 2.87347e-06 DD step 26545999 vol min/aver 0.342 load imb.: force 10.7% pme mesh/force 1.057 Step Time 26546000 53092.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45311e+03 2.43006e+04 1.80757e+04 1.93580e+02 3.35181e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63846e+04 -2.18539e+03 -2.59491e+05 6.20420e+02 -1.44296e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54743e+04 -8.88220e+04 9.23631e+05 2.96930e+02 -8.00638e+01 Constr. rmsd 2.96261e-06 DD step 26546999 vol min/aver 0.353 load imb.: force 10.2% pme mesh/force 1.116 Step Time 26547000 53094.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32515e+03 2.43240e+04 1.79174e+04 1.48358e+02 3.47977e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61173e+04 -2.37167e+03 -2.59045e+05 6.08621e+02 -1.44496e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50284e+04 -8.94679e+04 9.23691e+05 2.94544e+02 2.31138e+02 Constr. rmsd 3.15902e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26547999 vol min/aver 0.340! load imb.: force 10.2% pme mesh/force 1.104 Step Time 26548000 53096.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60410e+03 2.43352e+04 1.77729e+04 1.95701e+02 3.29580e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62237e+04 -2.23794e+03 -2.58747e+05 5.89066e+02 -1.43969e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58800e+04 -8.80890e+04 9.23670e+05 2.99102e+02 -6.94293e+01 Constr. rmsd 3.07775e-06 DD step 26548999 vol min/aver 0.337 load imb.: force 8.8% pme mesh/force 1.117 Step Time 26549000 53098.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56736e+03 2.42560e+04 1.79030e+04 1.84563e+02 3.45802e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62453e+04 -2.19632e+03 -2.59087e+05 6.49087e+02 -1.44020e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54258e+04 -8.85945e+04 9.23800e+05 2.96671e+02 -5.72924e+02 Constr. rmsd 2.93837e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26549999 vol min/aver 0.340! load imb.: force 11.0% pme mesh/force 1.058 Step Time 26550000 53100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42296e+03 2.41766e+04 1.79999e+04 2.05545e+02 3.53087e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65912e+04 -2.39867e+03 -2.59719e+05 6.28769e+02 -1.44562e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57278e+04 -8.88342e+04 9.23784e+05 2.98287e+02 -3.94795e+02 Constr. rmsd 3.00034e-06 DD step 26550999 vol min/aver 0.341 load imb.: force 10.3% pme mesh/force 1.080 Step Time 26551000 53102.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42768e+03 2.40646e+04 1.78464e+04 1.67472e+02 3.41377e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63072e+04 -2.40876e+03 -2.59004e+05 6.27307e+02 -1.44559e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56725e+04 -8.88860e+04 9.23842e+05 2.97991e+02 1.87891e+02 Constr. rmsd 2.98387e-06 DD step 26551999 vol min/aver 0.314 load imb.: force 10.3% pme mesh/force 1.111 Step Time 26552000 53104.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48128e+03 2.46617e+04 1.78950e+04 1.95591e+02 3.47651e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64364e+04 -2.37841e+03 -2.58902e+05 5.95031e+02 -1.43539e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49557e+04 -8.85830e+04 9.23751e+05 2.94155e+02 -1.54439e+02 Constr. rmsd 3.08578e-06 DD step 26552999 vol min/aver 0.298 load imb.: force 10.6% pme mesh/force 1.085 Step Time 26553000 53106.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46237e+03 2.44388e+04 1.77176e+04 1.63512e+02 3.34462e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62305e+04 -2.17010e+03 -2.59554e+05 6.24355e+02 -1.44743e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48462e+04 -8.98965e+04 9.23956e+05 2.93569e+02 -1.99559e+02 Constr. rmsd 3.02226e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26553999 vol min/aver 0.295! load imb.: force 8.6% pme mesh/force 1.108 Step Time 26554000 53108.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64589e+03 2.41408e+04 1.79601e+04 1.87130e+02 3.35188e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63447e+04 -2.32656e+03 -2.59176e+05 6.08792e+02 -1.44264e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46740e+04 -8.95895e+04 9.23968e+05 2.92647e+02 -3.23245e+02 Constr. rmsd 3.08161e-06 DD step 26554999 vol min/aver 0.292 load imb.: force 9.1% pme mesh/force 1.115 Step Time 26555000 53110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54292e+03 2.43672e+04 1.78944e+04 1.51054e+02 3.50454e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63704e+04 -1.99723e+03 -2.59561e+05 6.08639e+02 -1.44119e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44257e+04 -8.96932e+04 9.23850e+05 2.91318e+02 -1.23810e+02 Constr. rmsd 2.92540e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26555999 vol min/aver 0.287! load imb.: force 10.0% pme mesh/force 1.108 Step Time 26556000 53112.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57144e+03 2.44523e+04 1.80067e+04 1.58033e+02 3.36151e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61139e+04 -2.27431e+03 -2.59318e+05 6.24701e+02 -1.44304e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52866e+04 -8.90173e+04 9.23949e+05 2.95925e+02 -5.18803e+01 Constr. rmsd 3.01891e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26556999 vol min/aver 0.284! load imb.: force 8.9% pme mesh/force 1.104 Step Time 26557000 53114.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59017e+03 2.42893e+04 1.78473e+04 1.94153e+02 3.39307e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60929e+04 -1.79488e+03 -2.59170e+05 6.45780e+02 -1.43912e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56618e+04 -8.82505e+04 9.23965e+05 2.97934e+02 1.46284e+01 Constr. rmsd 3.02962e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26557999 vol min/aver 0.298! load imb.: force 7.9% pme mesh/force 1.142 Step Time 26558000 53116.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58935e+03 2.45149e+04 1.78693e+04 1.68167e+02 3.44926e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63338e+04 -2.09629e+03 -2.59354e+05 6.31014e+02 -1.43894e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50334e+04 -8.88611e+04 9.24146e+05 2.94570e+02 -2.73791e+02 Constr. rmsd 2.99880e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26558999 vol min/aver 0.288! load imb.: force 10.8% pme mesh/force 1.069 Step Time 26559000 53118.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42125e+03 2.42563e+04 1.79837e+04 1.74896e+02 3.30697e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61471e+04 -1.87073e+03 -2.59533e+05 6.16410e+02 -1.44498e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59262e+04 -8.85713e+04 9.24096e+05 2.99349e+02 1.76782e+02 Constr. rmsd 3.02882e-06 DD step 26559999 vol min/aver 0.300 load imb.: force 9.5% pme mesh/force 1.087 Step Time 26560000 53120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.74954e+03 2.42150e+04 1.80709e+04 1.94329e+02 3.44739e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63953e+04 -1.89232e+03 -2.59734e+05 6.82523e+02 -1.43871e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56532e+04 -8.82178e+04 9.24174e+05 2.97888e+02 1.44592e+02 Constr. rmsd 3.12859e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26560999 vol min/aver 0.325! load imb.: force 11.3% pme mesh/force 1.085 Step Time 26561000 53122.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29615e+03 2.42065e+04 1.80170e+04 1.74531e+02 3.50670e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63480e+04 -1.76959e+03 -2.59811e+05 6.09092e+02 -1.44422e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48316e+04 -8.95906e+04 9.24157e+05 2.93490e+02 2.10179e+01 Constr. rmsd 2.99442e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26561999 vol min/aver 0.331! load imb.: force 10.7% pme mesh/force 1.098 Step Time 26562000 53124.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46343e+03 2.42900e+04 1.80627e+04 2.04072e+02 3.35824e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63175e+04 -2.34638e+03 -2.58967e+05 7.01514e+02 -1.43916e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57081e+04 -8.82079e+04 9.24159e+05 2.98182e+02 -8.61394e+00 Constr. rmsd 2.93031e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26562999 vol min/aver 0.344! load imb.: force 10.1% pme mesh/force 1.100 Step Time 26563000 53126.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56619e+03 2.38943e+04 1.80811e+04 1.68138e+02 3.48850e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64868e+04 -1.17501e+03 -2.60357e+05 6.02571e+02 -1.44245e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49590e+04 -8.92856e+04 9.24203e+05 2.94172e+02 5.16762e+02 Constr. rmsd 3.08407e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26563999 vol min/aver 0.334! load imb.: force 11.8% pme mesh/force 1.124 Step Time 26564000 53128.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41773e+03 2.44021e+04 1.80470e+04 1.61160e+02 3.29210e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61359e+04 -2.41624e+03 -2.58865e+05 5.94769e+02 -1.44230e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54478e+04 -8.87826e+04 9.24324e+05 2.96788e+02 -2.86886e+02 Constr. rmsd 2.94598e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26564999 vol min/aver 0.342! load imb.: force 10.3% pme mesh/force 1.068 Step Time 26565000 53130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55721e+03 2.43846e+04 1.80514e+04 1.89829e+02 3.52846e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62808e+04 -2.06415e+03 -2.58710e+05 6.29355e+02 -1.43152e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58051e+04 -8.73469e+04 9.24423e+05 2.98701e+02 2.12436e+02 Constr. rmsd 2.94672e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 26565999 vol min/aver 0.358! load imb.: force 10.5% pme mesh/force 1.088 Step Time 26566000 53132.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63493e+03 2.40693e+04 1.79659e+04 1.84918e+02 3.43308e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63821e+04 -2.25996e+03 -2.58695e+05 6.03662e+02 -1.43681e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61231e+04 -8.75578e+04 9.24434e+05 3.00403e+02 7.03597e+01 Constr. rmsd 3.01598e-06 DD step 26566999 vol min/aver 0.373 load imb.: force 15.9% pme mesh/force 1.074 Step Time 26567000 53134.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45846e+03 2.47089e+04 1.78943e+04 1.54268e+02 3.40938e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63565e+04 -2.38278e+03 -2.59051e+05 6.18265e+02 -1.43834e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58000e+04 -8.80337e+04 9.24403e+05 2.98674e+02 -2.92292e+01 Constr. rmsd 3.14011e-06 DD step 26567999 vol min/aver 0.355 load imb.: force 11.1% pme mesh/force 1.088 Step Time 26568000 53136.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64424e+03 2.42111e+04 1.80760e+04 2.40289e+02 3.49945e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63534e+04 -2.85795e+03 -2.58556e+05 5.69488e+02 -1.43820e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53194e+04 -8.85009e+04 9.24402e+05 2.96101e+02 -5.26541e+01 Constr. rmsd 3.00987e-06 DD step 26568999 vol min/aver 0.361 load imb.: force 13.8% pme mesh/force 1.120 Step Time 26569000 53138.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58453e+03 2.42613e+04 1.80158e+04 1.52406e+02 3.39116e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61293e+04 -2.64235e+03 -2.58487e+05 6.02935e+02 -1.43992e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49323e+04 -8.90595e+04 9.24536e+05 2.94029e+02 -3.54048e+02 Constr. rmsd 3.02611e-06 DD step 26569999 vol min/aver 0.348 load imb.: force 12.0% pme mesh/force 1.046 Step Time 26570000 53140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45477e+03 2.40282e+04 1.80733e+04 1.73236e+02 3.52742e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62043e+04 -2.25870e+03 -2.59185e+05 5.74784e+02 -1.44408e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50020e+04 -8.94057e+04 9.24384e+05 2.94402e+02 1.27174e+02 Constr. rmsd 2.88760e-06 DD step 26570999 vol min/aver 0.360 load imb.: force 10.7% pme mesh/force 1.069 Step Time 26571000 53142.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52820e+03 2.42460e+04 1.81356e+04 2.09267e+02 3.49936e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58899e+04 -2.26833e+03 -2.58598e+05 6.37770e+02 -1.43720e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57449e+04 -8.79748e+04 9.24441e+05 2.98379e+02 1.59152e+02 Constr. rmsd 2.95562e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26571999 vol min/aver 0.323! load imb.: force 13.8% pme mesh/force 1.083 Step Time 26572000 53144.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43191e+03 2.44999e+04 1.80641e+04 2.05198e+02 3.47995e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62903e+04 -2.25642e+03 -2.59143e+05 5.87884e+02 -1.43840e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62753e+04 -8.75650e+04 9.24646e+05 3.01218e+02 -8.48770e+01 Constr. rmsd 3.17765e-06 DD step 26572999 vol min/aver 0.335 load imb.: force 10.1% pme mesh/force 1.082 Step Time 26573000 53146.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34105e+03 2.42367e+04 1.80712e+04 1.80459e+02 3.55871e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64358e+04 -2.13405e+03 -2.59278e+05 6.28922e+02 -1.43959e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54735e+04 -8.84859e+04 9.24650e+05 2.96926e+02 -1.59473e+02 Constr. rmsd 3.02443e-06 DD step 26573999 vol min/aver 0.320 load imb.: force 11.1% pme mesh/force 1.085 Step Time 26574000 53148.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51098e+03 2.42094e+04 1.80262e+04 1.82059e+02 3.43217e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62179e+04 -1.40894e+03 -2.60180e+05 6.03807e+02 -1.44406e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54072e+04 -8.89991e+04 9.24692e+05 2.96571e+02 4.48441e+02 Constr. rmsd 3.01925e-06 DD step 26574999 vol min/aver 0.339 load imb.: force 10.5% pme mesh/force 1.061 Step Time 26575000 53150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54002e+03 2.42366e+04 1.80889e+04 1.86457e+02 3.43410e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61226e+04 -2.66105e+03 -2.58297e+05 6.31862e+02 -1.43717e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50368e+04 -8.86806e+04 9.24670e+05 2.94588e+02 -4.48525e+02 Constr. rmsd 3.01047e-06 DD step 26575999 vol min/aver 0.336 load imb.: force 9.2% pme mesh/force 1.099 Step Time 26576000 53152.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.75751e+03 2.41600e+04 1.80201e+04 1.97244e+02 3.38776e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63992e+04 -1.58523e+03 -2.59903e+05 6.78661e+02 -1.43887e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54454e+04 -8.84421e+04 9.24703e+05 2.96775e+02 -6.05930e+02 Constr. rmsd 2.91951e-06 DD step 26576999 vol min/aver 0.355 load imb.: force 11.2% pme mesh/force 1.071 Step Time 26577000 53154.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46921e+03 2.42868e+04 1.80484e+04 2.11066e+02 3.40246e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62107e+04 -2.18854e+03 -2.59246e+05 6.83630e+02 -1.44122e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54103e+04 -8.87118e+04 9.24702e+05 2.96588e+02 9.42828e+01 Constr. rmsd 2.90648e-06 DD step 26577999 vol min/aver 0.343 load imb.: force 7.9% pme mesh/force 1.134 Step Time 26578000 53156.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36697e+03 2.46717e+04 1.78740e+04 1.48805e+02 3.44303e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64713e+04 -2.22147e+03 -2.59860e+05 6.15895e+02 -1.44490e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49216e+04 -8.95679e+04 9.24900e+05 2.93972e+02 -6.11190e+01 Constr. rmsd 2.91317e-06 DD step 26578999 vol min/aver 0.347 load imb.: force 14.0% pme mesh/force 1.080 Step Time 26579000 53158.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40174e+03 2.44130e+04 1.79537e+04 2.22248e+02 3.47253e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63836e+04 -2.29621e+03 -2.58951e+05 6.61172e+02 -1.43740e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53550e+04 -8.83847e+04 9.24907e+05 2.96292e+02 6.17862e+01 Constr. rmsd 2.98936e-06 DD step 26579999 vol min/aver 0.342 load imb.: force 10.8% pme mesh/force 1.082 Step Time 26580000 53160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71032e+03 2.45982e+04 1.79712e+04 1.80531e+02 3.40966e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62855e+04 -2.46426e+03 -2.58676e+05 5.95193e+02 -1.43389e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53991e+04 -8.79901e+04 9.24999e+05 2.96528e+02 -3.17251e+02 Constr. rmsd 2.94065e-06 DD step 26580999 vol min/aver 0.342 load imb.: force 11.1% pme mesh/force 1.091 Step Time 26581000 53162.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49106e+03 2.42951e+04 1.78242e+04 2.11235e+02 3.50252e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64131e+04 -1.94583e+03 -2.59733e+05 6.32391e+02 -1.44309e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54770e+04 -8.88323e+04 9.24946e+05 2.96945e+02 7.87114e+02 Constr. rmsd 2.94247e-06 DD step 26581999 vol min/aver 0.348 load imb.: force 10.9% pme mesh/force 1.087 Step Time 26582000 53164.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50873e+03 2.44040e+04 1.79189e+04 2.31092e+02 3.42314e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64818e+04 -2.83716e+03 -2.57653e+05 6.15683e+02 -1.42907e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55541e+04 -8.73531e+04 9.24800e+05 2.97358e+02 -3.33419e+02 Constr. rmsd 3.03249e-06 DD step 26582999 vol min/aver 0.373 load imb.: force 10.5% pme mesh/force 1.083 Step Time 26583000 53166.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37589e+03 2.43569e+04 1.78607e+04 1.66035e+02 3.35009e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61390e+04 -1.91717e+03 -2.59206e+05 6.60321e+02 -1.44214e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58730e+04 -8.83412e+04 9.24815e+05 2.99064e+02 -1.93235e+02 Constr. rmsd 3.02925e-06 DD step 26583999 vol min/aver 0.344 load imb.: force 11.0% pme mesh/force 1.068 Step Time 26584000 53168.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46026e+03 2.44606e+04 1.77570e+04 1.74439e+02 3.49835e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59564e+04 -1.91024e+03 -2.58890e+05 5.97420e+02 -1.43895e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50162e+04 -8.88792e+04 9.24954e+05 2.94478e+02 1.68324e+02 Constr. rmsd 3.05305e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26584999 vol min/aver 0.332! load imb.: force 12.3% pme mesh/force 1.067 Step Time 26585000 53170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57055e+03 2.45920e+04 1.78235e+04 1.89405e+02 3.38783e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60163e+04 -2.54006e+03 -2.58046e+05 6.20564e+02 -1.43386e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50631e+04 -8.83230e+04 9.24910e+05 2.94730e+02 -4.97012e+02 Constr. rmsd 2.95081e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26585999 vol min/aver 0.346! load imb.: force 7.8% pme mesh/force 1.090 Step Time 26586000 53172.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50698e+03 2.43217e+04 1.77970e+04 1.69236e+02 3.46792e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63673e+04 -2.08072e+03 -2.59172e+05 6.18157e+02 -1.44004e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48918e+04 -8.91124e+04 9.25126e+05 2.93813e+02 -7.88985e+01 Constr. rmsd 2.84108e-06 DD step 26586999 vol min/aver 0.325 load imb.: force 11.2% pme mesh/force 1.082 Step Time 26587000 53174.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60345e+03 2.43553e+04 1.78097e+04 1.73915e+02 3.34996e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60490e+04 -1.96537e+03 -2.59143e+05 6.33240e+02 -1.44134e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58591e+04 -8.82746e+04 9.25205e+05 2.98990e+02 -1.58656e+02 Constr. rmsd 3.12837e-06 DD step 26587999 vol min/aver 0.349 load imb.: force 10.9% pme mesh/force 1.058 Step Time 26588000 53176.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.77322e+03 2.43637e+04 1.78298e+04 1.61314e+02 3.37629e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59401e+04 -2.38753e+03 -2.58763e+05 6.17158e+02 -1.44089e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57305e+04 -8.83584e+04 9.25230e+05 2.98302e+02 -5.26533e+02 Constr. rmsd 3.12851e-06 DD step 26588999 vol min/aver 0.348 load imb.: force 12.8% pme mesh/force 1.100 Step Time 26589000 53178.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56549e+03 2.44765e+04 1.79994e+04 1.56819e+02 3.42218e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59935e+04 -2.27141e+03 -2.58819e+05 6.16391e+02 -1.43860e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58999e+04 -8.79605e+04 9.25246e+05 2.99208e+02 1.81173e+02 Constr. rmsd 3.03356e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26589999 vol min/aver 0.335! load imb.: force 10.0% pme mesh/force 1.072 Step Time 26590000 53180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57863e+03 2.43985e+04 1.78842e+04 1.64896e+02 3.39154e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60679e+04 -2.24437e+03 -2.58749e+05 6.50931e+02 -1.43856e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54920e+04 -8.83643e+04 9.25216e+05 2.97025e+02 4.15528e+02 Constr. rmsd 2.96355e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26590999 vol min/aver 0.334! load imb.: force 10.7% pme mesh/force 1.028 Step Time 26591000 53182.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49006e+03 2.39728e+04 1.79561e+04 1.89280e+02 3.46400e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59069e+04 -1.84706e+03 -2.58998e+05 6.00771e+02 -1.44265e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54010e+04 -8.88643e+04 9.25141e+05 2.96538e+02 -3.37837e+02 Constr. rmsd 2.95103e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26591999 vol min/aver 0.350! load imb.: force 8.7% pme mesh/force 1.102 Step Time 26592000 53184.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49414e+03 2.43006e+04 1.76833e+04 1.90628e+02 3.40432e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58353e+04 -1.88356e+03 -2.58987e+05 6.20674e+02 -1.44341e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47886e+04 -8.95529e+04 9.25263e+05 2.93260e+02 2.25240e+02 Constr. rmsd 3.00188e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 26592999 vol min/aver 0.349! load imb.: force 8.2% pme mesh/force 1.112 Step Time 26593000 53186.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52705e+03 2.44135e+04 1.78772e+04 1.93569e+02 3.47474e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64191e+04 -2.13716e+03 -2.60007e+05 6.17089e+02 -1.44622e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48240e+04 -8.97978e+04 9.25498e+05 2.93449e+02 3.13973e+02 Constr. rmsd 2.89630e-06 DD step 26593999 vol min/aver 0.327 load imb.: force 11.2% pme mesh/force 1.064 Step Time 26594000 53188.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48531e+03 2.43271e+04 1.77662e+04 1.96547e+02 3.32138e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61906e+04 -1.99116e+03 -2.59933e+05 5.26424e+02 -1.45111e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51743e+04 -8.99368e+04 9.25549e+05 2.95325e+02 -3.36657e+01 Constr. rmsd 2.95553e-06 DD step 26594999 vol min/aver 0.330 load imb.: force 9.3% pme mesh/force 1.104 Step Time 26595000 53190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52376e+03 2.41980e+04 1.76199e+04 1.67124e+02 3.41773e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62292e+04 -1.69464e+03 -2.59913e+05 6.09893e+02 -1.44842e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51743e+04 -8.96676e+04 9.25519e+05 2.95325e+02 -1.63114e+02 Constr. rmsd 2.94451e-06 DD step 26595999 vol min/aver 0.344 load imb.: force 10.9% pme mesh/force 1.083 Step Time 26596000 53192.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67833e+03 2.45686e+04 1.79402e+04 1.79165e+02 3.30985e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61929e+04 -2.92744e+03 -2.58901e+05 6.33085e+02 -1.44327e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50387e+04 -8.92879e+04 9.25484e+05 2.94599e+02 -3.42007e+02 Constr. rmsd 2.97894e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26596999 vol min/aver 0.346! load imb.: force 15.3% pme mesh/force 1.068 Step Time 26597000 53194.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68366e+03 2.42218e+04 1.78572e+04 2.40673e+02 3.40693e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64668e+04 -1.32039e+03 -2.60311e+05 6.07427e+02 -1.44147e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51807e+04 -8.89667e+04 9.25623e+05 2.95359e+02 4.03031e+02 Constr. rmsd 2.94011e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26597999 vol min/aver 0.365! load imb.: force 11.7% pme mesh/force 1.085 Step Time 26598000 53196.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52247e+03 2.39825e+04 1.79041e+04 1.83292e+02 3.39769e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62785e+04 -2.19715e+03 -2.59515e+05 6.29133e+02 -1.44814e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54611e+04 -8.93533e+04 9.25662e+05 2.96860e+02 2.14515e+02 Constr. rmsd 3.07031e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26598999 vol min/aver 0.361! load imb.: force 11.3% pme mesh/force 1.078 Step Time 26599000 53198.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61299e+03 2.41919e+04 1.79847e+04 1.96032e+02 3.35850e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61486e+04 -1.96642e+03 -2.59705e+05 6.24482e+02 -1.44555e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50251e+04 -8.95296e+04 9.25750e+05 2.94526e+02 -2.67615e+02 Constr. rmsd 2.99115e-06 DD step 26599999 vol min/aver 0.354 load imb.: force 11.6% pme mesh/force 1.087 Step Time 26600000 53200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48578e+03 2.40613e+04 1.78169e+04 2.01506e+02 3.39355e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63238e+04 -1.22181e+03 -2.60457e+05 5.58375e+02 -1.44838e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51731e+04 -8.96646e+04 9.25798e+05 2.95318e+02 4.07390e+02 Constr. rmsd 2.91732e-06 DD step 26600999 vol min/aver 0.359 load imb.: force 12.8% pme mesh/force 1.061 Step Time 26601000 53202.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44261e+03 2.41718e+04 1.78506e+04 1.87052e+02 3.42177e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63292e+04 -2.28530e+03 -2.59189e+05 6.21946e+02 -1.44450e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46627e+04 -8.97868e+04 9.25813e+05 2.92586e+02 1.02380e+02 Constr. rmsd 2.96990e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26601999 vol min/aver 0.334! load imb.: force 11.8% pme mesh/force 1.075 Step Time 26602000 53204.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65121e+03 2.40199e+04 1.78720e+04 1.69850e+02 3.39578e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63736e+04 -2.17130e+03 -2.59580e+05 6.49840e+02 -1.44619e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55803e+04 -8.90389e+04 9.25782e+05 2.97498e+02 -7.29035e+00 Constr. rmsd 2.96177e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26602999 vol min/aver 0.354! load imb.: force 14.3% pme mesh/force 1.082 Step Time 26603000 53206.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57257e+03 2.42306e+04 1.79123e+04 1.73666e+02 3.42888e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62068e+04 -2.26268e+03 -2.59499e+05 6.53906e+02 -1.44583e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52144e+04 -8.93685e+04 9.25900e+05 2.95539e+02 -3.73247e+02 Constr. rmsd 2.92030e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 26603999 vol min/aver 0.357! load imb.: force 10.8% pme mesh/force 1.076 Step Time 26604000 53208.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53106e+03 2.42804e+04 1.79759e+04 1.97441e+02 3.39751e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61727e+04 -1.36478e+03 -2.60400e+05 6.50860e+02 -1.44559e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48793e+04 -8.96800e+04 9.25878e+05 2.93746e+02 1.19025e+02 Constr. rmsd 2.95334e-06 DD step 26604999 vol min/aver 0.365 load imb.: force 10.2% pme mesh/force 1.105 Step Time 26605000 53210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66549e+03 2.42432e+04 1.77989e+04 2.05191e+02 3.42719e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62095e+04 -1.71648e+03 -2.60318e+05 6.26122e+02 -1.44859e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48984e+04 -8.99604e+04 9.26006e+05 2.93848e+02 -2.36749e+02 Constr. rmsd 3.02327e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26605999 vol min/aver 0.384! load imb.: force 9.2% pme mesh/force 1.098 Step Time 26606000 53212.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43451e+03 2.41530e+04 1.77789e+04 1.76733e+02 3.38579e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61844e+04 -1.84747e+03 -2.59891e+05 6.39804e+02 -1.44985e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50458e+04 -8.99397e+04 9.26101e+05 2.94637e+02 5.95217e+01 Constr. rmsd 3.11542e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26606999 vol min/aver 0.367! load imb.: force 10.0% pme mesh/force 1.063 Step Time 26607000 53214.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35459e+03 2.45872e+04 1.78532e+04 2.01392e+02 3.41377e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62893e+04 -1.21073e+03 -2.60682e+05 6.25187e+02 -1.44568e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57910e+04 -8.87771e+04 9.26114e+05 2.98625e+02 5.73573e+02 Constr. rmsd 3.09982e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26607999 vol min/aver 0.371! load imb.: force 8.8% pme mesh/force 1.058 Step Time 26608000 53216.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36278e+03 2.40373e+04 1.77739e+04 1.93862e+02 3.48183e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62427e+04 -2.54122e+03 -2.59546e+05 6.35913e+02 -1.45359e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53337e+04 -9.00251e+04 9.26138e+05 2.96178e+02 6.90945e+02 Constr. rmsd 2.99704e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26608999 vol min/aver 0.377! load imb.: force 10.4% pme mesh/force 1.076 Step Time 26609000 53218.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55696e+03 2.42219e+04 1.77721e+04 1.72496e+02 3.37688e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58390e+04 -1.90308e+03 -2.59269e+05 6.67522e+02 -1.44565e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55485e+04 -8.90163e+04 9.26070e+05 2.97327e+02 -1.71613e+02 Constr. rmsd 2.97722e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26609999 vol min/aver 0.377! load imb.: force 9.8% pme mesh/force 1.070 Step Time 26610000 53220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56870e+03 2.38332e+04 1.77227e+04 2.00469e+02 3.50697e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60630e+04 -2.34635e+03 -2.59112e+05 6.24055e+02 -1.44939e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50888e+04 -8.98504e+04 9.26137e+05 2.94867e+02 1.52217e+02 Constr. rmsd 3.06230e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26610999 vol min/aver 0.365! load imb.: force 11.1% pme mesh/force 1.099 Step Time 26611000 53222.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53769e+03 2.40715e+04 1.77762e+04 2.11395e+02 3.37531e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60649e+04 -1.91402e+03 -2.59786e+05 5.82620e+02 -1.45080e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55553e+04 -8.95251e+04 9.26296e+05 2.97364e+02 -8.48027e+01 Constr. rmsd 3.05083e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26611999 vol min/aver 0.333! load imb.: force 9.8% pme mesh/force 1.048 Step Time 26612000 53224.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52013e+03 2.44692e+04 1.77534e+04 2.04402e+02 3.45936e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59023e+04 -2.39920e+03 -2.59305e+05 5.92066e+02 -1.44804e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47196e+04 -9.00841e+04 9.26261e+05 2.92891e+02 -1.04704e+02 Constr. rmsd 2.93830e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26612999 vol min/aver 0.355! load imb.: force 7.4% pme mesh/force 1.109 Step Time 26613000 53226.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42328e+03 2.40913e+04 1.78276e+04 1.78729e+02 3.44587e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61868e+04 -2.37475e+03 -2.59891e+05 6.11200e+02 -1.45501e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50810e+04 -9.04196e+04 9.26225e+05 2.94825e+02 -5.38247e+00 Constr. rmsd 2.91838e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26613999 vol min/aver 0.356! load imb.: force 10.3% pme mesh/force 1.116 Step Time 26614000 53228.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39561e+03 2.45466e+04 1.76517e+04 1.96459e+02 3.33339e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61930e+04 -1.68699e+03 -2.59507e+05 6.67826e+02 -1.44210e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48377e+04 -8.93722e+04 9.26361e+05 2.93523e+02 5.23905e+02 Constr. rmsd 2.93357e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26614999 vol min/aver 0.346! load imb.: force 9.2% pme mesh/force 1.131 Step Time 26615000 53230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66552e+03 2.41031e+04 1.78170e+04 1.86902e+02 3.46679e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61006e+04 -2.40644e+03 -2.59183e+05 6.51641e+02 -1.44597e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56055e+04 -8.89919e+04 9.26287e+05 2.97633e+02 -4.50259e+02 Constr. rmsd 2.96975e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26615999 vol min/aver 0.349! load imb.: force 8.4% pme mesh/force 1.087 Step Time 26616000 53232.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46729e+03 2.45851e+04 1.80180e+04 1.89689e+02 3.36471e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61067e+04 -1.79748e+03 -2.60010e+05 6.67775e+02 -1.44408e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53196e+04 -8.90886e+04 9.26278e+05 2.96102e+02 -2.80431e+01 Constr. rmsd 2.95717e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26616999 vol min/aver 0.348! load imb.: force 10.0% pme mesh/force 1.129 Step Time 26617000 53234.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.84084e+03 2.43704e+04 1.78943e+04 1.32396e+02 3.45657e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59619e+04 -1.93209e+03 -2.59748e+05 6.24611e+02 -1.44399e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46617e+04 -8.97370e+04 9.26356e+05 2.92581e+02 -3.47041e+02 Constr. rmsd 2.97489e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26617999 vol min/aver 0.342! load imb.: force 9.8% pme mesh/force 1.097 Step Time 26618000 53236.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61158e+03 2.42576e+04 1.78329e+04 1.83969e+02 3.49548e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60274e+04 -3.09934e+03 -2.58024e+05 6.71583e+02 -1.44042e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58575e+04 -8.81849e+04 9.26269e+05 2.98981e+02 -2.91793e+02 Constr. rmsd 3.04598e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26618999 vol min/aver 0.320! load imb.: force 9.1% pme mesh/force 1.130 Step Time 26619000 53238.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37580e+03 2.46131e+04 1.78382e+04 1.80104e+02 3.49066e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62260e+04 -2.36198e+03 -2.58980e+05 6.78236e+02 -1.43940e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60766e+04 -8.78636e+04 9.26322e+05 3.00154e+02 4.41167e+02 Constr. rmsd 3.10972e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26619999 vol min/aver 0.336! load imb.: force 7.7% pme mesh/force 1.133 Step Time 26620000 53240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41020e+03 2.45856e+04 1.78139e+04 1.80553e+02 3.42724e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59617e+04 -2.11908e+03 -2.58611e+05 6.02880e+02 -1.43748e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62626e+04 -8.74855e+04 9.26335e+05 3.01150e+02 2.19807e+02 Constr. rmsd 3.12274e-06 DD step 26620999 vol min/aver 0.340 load imb.: force 16.3% pme mesh/force 1.091 Step Time 26621000 53242.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59031e+03 2.44268e+04 1.80038e+04 2.21331e+02 3.48487e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61966e+04 -1.69282e+03 -2.59224e+05 6.28810e+02 -1.43364e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64274e+04 -8.69365e+04 9.26303e+05 3.02032e+02 -1.96450e+02 Constr. rmsd 3.11387e-06 DD step 26621999 vol min/aver 0.335 load imb.: force 7.2% pme mesh/force 1.122 Step Time 26622000 53244.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50126e+03 2.40994e+04 1.78974e+04 1.90704e+02 3.52608e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62476e+04 -2.19231e+03 -2.59191e+05 6.35299e+02 -1.44286e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58042e+04 -8.84813e+04 9.26502e+05 2.98696e+02 1.50454e+02 Constr. rmsd 3.09129e-06 DD step 26622999 vol min/aver 0.326 load imb.: force 10.8% pme mesh/force 1.117 Step Time 26623000 53246.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65515e+03 2.42566e+04 1.77799e+04 2.06461e+02 3.43350e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60073e+04 -2.00030e+03 -2.59025e+05 6.20172e+02 -1.44066e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63667e+04 -8.76993e+04 9.26427e+05 3.01707e+02 3.37722e+02 Constr. rmsd 3.07044e-06 DD step 26623999 vol min/aver 0.320 load imb.: force 8.0% pme mesh/force 1.150 Step Time 26624000 53248.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53198e+03 2.44441e+04 1.77099e+04 2.26879e+02 3.41410e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60073e+04 -1.42236e+03 -2.59472e+05 5.78607e+02 -1.43981e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53961e+04 -8.85851e+04 9.26481e+05 2.96512e+02 -5.85171e+01 Constr. rmsd 3.04541e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26624999 vol min/aver 0.321! load imb.: force 10.2% pme mesh/force 1.078 Step Time 26625000 53250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36240e+03 2.45756e+04 1.79776e+04 2.02524e+02 3.41137e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59425e+04 -1.29993e+03 -2.60132e+05 6.55588e+02 -1.44304e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55365e+04 -8.87678e+04 9.26629e+05 2.97263e+02 2.73258e+02 Constr. rmsd 2.99779e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26625999 vol min/aver 0.349! load imb.: force 10.2% pme mesh/force 1.093 Step Time 26626000 53252.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40239e+03 2.41975e+04 1.78664e+04 1.52484e+02 3.52177e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59511e+04 -2.29061e+03 -2.59008e+05 5.92900e+02 -1.44614e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53539e+04 -8.92600e+04 9.26590e+05 2.96286e+02 2.76375e+02 Constr. rmsd 3.05110e-06 DD step 26626999 vol min/aver 0.354 load imb.: force 8.3% pme mesh/force 1.111 Step Time 26627000 53254.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45020e+03 2.45159e+04 1.78357e+04 2.05804e+02 3.36230e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56681e+04 -1.69138e+03 -2.59904e+05 6.39068e+02 -1.44919e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48516e+04 -9.00671e+04 9.26795e+05 2.93597e+02 1.96822e+02 Constr. rmsd 2.95330e-06 DD step 26627999 vol min/aver 0.332 load imb.: force 10.3% pme mesh/force 1.098 Step Time 26628000 53256.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39111e+03 2.37467e+04 1.80013e+04 1.70604e+02 3.42266e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61103e+04 -2.10839e+03 -2.59522e+05 6.37903e+02 -1.45150e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54932e+04 -8.96571e+04 9.26574e+05 2.97032e+02 -2.56089e+02 Constr. rmsd 2.86877e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26628999 vol min/aver 0.329! load imb.: force 9.2% pme mesh/force 1.058 Step Time 26629000 53258.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42657e+03 2.43409e+04 1.78441e+04 1.82354e+02 3.40144e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62510e+04 -1.97742e+03 -2.59466e+05 6.43105e+02 -1.44354e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.40551e+04 -9.02988e+04 9.26772e+05 2.89334e+02 -3.25680e+01 Constr. rmsd 2.98620e-06 DD step 26629999 vol min/aver 0.348 load imb.: force 8.8% pme mesh/force 1.112 Step Time 26630000 53260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62733e+03 2.45395e+04 1.78192e+04 1.60238e+02 3.46144e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62354e+04 -2.43508e+03 -2.58489e+05 6.26508e+02 -1.43454e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55150e+04 -8.79392e+04 9.26750e+05 2.97148e+02 -4.15863e+00 Constr. rmsd 2.89337e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26630999 vol min/aver 0.317! load imb.: force 9.7% pme mesh/force 1.064 Step Time 26631000 53262.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53502e+03 2.44977e+04 1.79355e+04 2.12806e+02 3.31083e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63058e+04 -2.14044e+03 -2.59154e+05 6.13516e+02 -1.43884e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52225e+04 -8.86611e+04 9.26694e+05 2.95583e+02 -4.35507e+02 Constr. rmsd 2.90985e-06 DD step 26631999 vol min/aver 0.340 load imb.: force 9.6% pme mesh/force 1.118 Step Time 26632000 53264.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49289e+03 2.43815e+04 1.78232e+04 1.87424e+02 3.37572e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63333e+04 -1.99919e+03 -2.59353e+05 6.54960e+02 -1.44103e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51329e+04 -8.89702e+04 9.26712e+05 2.95103e+02 -8.34340e+01 Constr. rmsd 3.04498e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26632999 vol min/aver 0.344! load imb.: force 10.8% pme mesh/force 1.072 Step Time 26633000 53266.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57025e+03 2.39961e+04 1.76890e+04 2.21138e+02 3.45999e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60912e+04 -1.51100e+03 -2.60284e+05 6.29851e+02 -1.45138e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53341e+04 -8.98036e+04 9.26851e+05 2.96180e+02 -2.24621e+02 Constr. rmsd 2.95685e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26633999 vol min/aver 0.339! load imb.: force 12.6% pme mesh/force 1.096 Step Time 26634000 53268.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44677e+03 2.43322e+04 1.77889e+04 1.77359e+02 3.39207e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61815e+04 -2.65222e+03 -2.58911e+05 6.41075e+02 -1.44603e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56066e+04 -8.89965e+04 9.27069e+05 2.97639e+02 -2.19856e+02 Constr. rmsd 2.92469e-06 DD step 26634999 vol min/aver 0.335 load imb.: force 8.7% pme mesh/force 1.063 Step Time 26635000 53270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46049e+03 2.45876e+04 1.76537e+04 2.53745e+02 3.43382e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59409e+04 -2.39839e+03 -2.58459e+05 6.26229e+02 -1.43901e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55985e+04 -8.83022e+04 9.27136e+05 2.97595e+02 -6.90122e+01 Constr. rmsd 2.88433e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26635999 vol min/aver 0.338! load imb.: force 14.9% pme mesh/force 1.069 Step Time 26636000 53272.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51541e+03 2.44309e+04 1.78137e+04 1.61811e+02 3.37227e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61912e+04 -1.82839e+03 -2.59537e+05 6.24826e+02 -1.44255e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58556e+04 -8.83993e+04 9.27116e+05 2.98971e+02 -2.83163e+02 Constr. rmsd 3.10554e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26636999 vol min/aver 0.347! load imb.: force 8.8% pme mesh/force 1.043 Step Time 26637000 53274.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53861e+03 2.40141e+04 1.80076e+04 1.68858e+02 3.37267e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60000e+04 -2.17076e+03 -2.58976e+05 6.18806e+02 -1.44426e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56661e+04 -8.87598e+04 9.27164e+05 2.97957e+02 1.82578e+02 Constr. rmsd 3.08424e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26637999 vol min/aver 0.338! load imb.: force 7.7% pme mesh/force 1.075 Step Time 26638000 53276.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31031e+03 2.48192e+04 1.77290e+04 2.18170e+02 3.46264e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60598e+04 -1.76736e+03 -2.59830e+05 5.96917e+02 -1.44401e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51653e+04 -8.92359e+04 9.27177e+05 2.95276e+02 6.61458e+02 Constr. rmsd 2.99275e-06 DD step 26638999 vol min/aver 0.322 load imb.: force 11.0% pme mesh/force 1.085 Step Time 26639000 53278.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43949e+03 2.45646e+04 1.79664e+04 1.56090e+02 3.36412e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61656e+04 -2.35563e+03 -2.58858e+05 6.39109e+02 -1.43918e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49090e+04 -8.90092e+04 9.27098e+05 2.93905e+02 -3.59202e+02 Constr. rmsd 3.07463e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26639999 vol min/aver 0.349! load imb.: force 10.1% pme mesh/force 1.093 Step Time 26640000 53280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61458e+03 2.41364e+04 1.78595e+04 1.93972e+02 3.50140e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61412e+04 -1.49480e+03 -2.59569e+05 6.10438e+02 -1.44006e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53188e+04 -8.86878e+04 9.27206e+05 2.96098e+02 5.57356e+01 Constr. rmsd 2.97807e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26640999 vol min/aver 0.335! load imb.: force 13.7% pme mesh/force 1.086 Step Time 26641000 53282.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45119e+03 2.42326e+04 1.78291e+04 1.76691e+02 3.48539e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61080e+04 -1.85185e+03 -2.59516e+05 6.17224e+02 -1.44468e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44375e+04 -9.00302e+04 9.27185e+05 2.91381e+02 2.05972e+02 Constr. rmsd 3.02453e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26641999 vol min/aver 0.329! load imb.: force 9.8% pme mesh/force 1.066 Step Time 26642000 53284.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.20742e+03 2.43119e+04 1.79284e+04 1.79442e+02 3.40918e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60629e+04 -2.24650e+03 -2.59347e+05 5.99021e+02 -1.44895e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46578e+04 -9.02371e+04 9.27232e+05 2.92560e+02 2.36442e+02 Constr. rmsd 2.87076e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26642999 vol min/aver 0.321! load imb.: force 9.5% pme mesh/force 1.086 Step Time 26643000 53286.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70357e+03 2.48119e+04 1.78303e+04 1.47435e+02 3.51844e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61519e+04 -2.78819e+03 -2.58174e+05 6.16833e+02 -1.43181e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52488e+04 -8.79325e+04 9.27350e+05 2.95723e+02 -3.04605e+02 Constr. rmsd 2.82538e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26643999 vol min/aver 0.308! load imb.: force 14.7% pme mesh/force 1.053 Step Time 26644000 53288.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34394e+03 2.44869e+04 1.78735e+04 1.82133e+02 3.40711e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59022e+04 -2.00751e+03 -2.58882e+05 6.19848e+02 -1.44074e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54475e+04 -8.86268e+04 9.27265e+05 2.96787e+02 1.78517e+02 Constr. rmsd 2.99514e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26644999 vol min/aver 0.347! load imb.: force 11.1% pme mesh/force 1.084 Step Time 26645000 53290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34760e+03 2.42809e+04 1.79006e+04 1.85825e+02 3.54252e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62141e+04 -2.55759e+03 -2.58670e+05 6.38840e+02 -1.44117e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49412e+04 -8.91757e+04 9.27272e+05 2.94077e+02 2.62990e+01 Constr. rmsd 2.98144e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26645999 vol min/aver 0.318! load imb.: force 9.4% pme mesh/force 1.108 Step Time 26646000 53292.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45331e+03 2.41224e+04 1.78203e+04 1.87671e+02 3.41120e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62182e+04 -2.49514e+03 -2.58709e+05 5.82391e+02 -1.44408e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43404e+04 -9.00681e+04 9.27295e+05 2.90861e+02 2.02132e+02 Constr. rmsd 2.89187e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26646999 vol min/aver 0.297! load imb.: force 11.0% pme mesh/force 1.088 Step Time 26647000 53294.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40258e+03 2.43148e+04 1.77468e+04 1.50226e+02 3.36838e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62667e+04 -1.72195e+03 -2.59410e+05 6.52029e+02 -1.44230e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56186e+04 -8.86114e+04 9.27433e+05 2.97703e+02 3.31955e+02 Constr. rmsd 3.05642e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26647999 vol min/aver 0.328! load imb.: force 9.1% pme mesh/force 1.050 Step Time 26648000 53296.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53656e+03 2.43312e+04 1.78784e+04 1.82101e+02 3.56535e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63433e+04 -2.81245e+03 -2.58292e+05 6.08784e+02 -1.43658e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44884e+04 -8.91700e+04 9.27405e+05 2.91653e+02 1.06250e+02 Constr. rmsd 2.94738e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26648999 vol min/aver 0.307! load imb.: force 11.5% pme mesh/force 1.099 Step Time 26649000 53298.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51217e+03 2.43007e+04 1.78468e+04 1.69038e+02 3.42684e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62858e+04 -2.10655e+03 -2.59512e+05 6.24798e+02 -1.44452e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48418e+04 -8.96105e+04 9.27367e+05 2.93545e+02 5.98564e+01 Constr. rmsd 2.89272e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 26649999 vol min/aver 0.289! load imb.: force 10.5% pme mesh/force 1.048 Step Time 26650000 53300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40868e+03 2.44286e+04 1.77299e+04 1.50987e+02 3.38549e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62951e+04 -2.25037e+03 -2.59705e+05 6.34846e+02 -1.44921e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49420e+04 -8.99793e+04 9.27548e+05 2.94081e+02 3.20967e+02 Constr. rmsd 3.13104e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 26650999 vol min/aver 0.309! load imb.: force 12.4% pme mesh/force 1.072 Step Time 26651000 53302.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48023e+03 2.42196e+04 1.78477e+04 1.46705e+02 3.53592e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62464e+04 -1.91746e+03 -2.59656e+05 6.28996e+02 -1.44468e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49905e+04 -8.94776e+04 9.27528e+05 2.94340e+02 2.29995e+02 Constr. rmsd 2.88956e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26651999 vol min/aver 0.318! load imb.: force 8.7% pme mesh/force 1.088 Step Time 26652000 53304.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39703e+03 2.44687e+04 1.77675e+04 1.57549e+02 3.36654e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64187e+04 -2.74868e+03 -2.58516e+05 6.34947e+02 -1.44054e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48990e+04 -8.91551e+04 9.27575e+05 2.93851e+02 -2.59968e+02 Constr. rmsd 3.01385e-06 DD step 26652999 vol min/aver 0.294 load imb.: force 13.3% pme mesh/force 1.048 Step Time 26653000 53306.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38929e+03 2.43759e+04 1.75877e+04 1.47972e+02 3.43112e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64320e+04 -1.89434e+03 -2.59908e+05 5.95005e+02 -1.44843e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52147e+04 -8.96286e+04 9.27556e+05 2.95541e+02 6.86685e+01 Constr. rmsd 2.91327e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 26653999 vol min/aver 0.310! load imb.: force 8.9% pme mesh/force 1.109 Step Time 26654000 53308.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40062e+03 2.41999e+04 1.79395e+04 1.93492e+02 3.43660e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61955e+04 -2.10422e+03 -2.59098e+05 6.28687e+02 -1.44208e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48988e+04 -8.93091e+04 9.27453e+05 2.93850e+02 -6.65588e+01 Constr. rmsd 2.97381e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26654999 vol min/aver 0.306! load imb.: force 11.6% pme mesh/force 1.080 Step Time 26655000 53310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32226e+03 2.44189e+04 1.77639e+04 1.95071e+02 3.35740e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63376e+04 -1.77733e+03 -2.59734e+05 6.23999e+02 -1.44492e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47964e+04 -8.96953e+04 9.27644e+05 2.93302e+02 2.47369e+02 Constr. rmsd 2.88022e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 26655999 vol min/aver 0.311! load imb.: force 9.5% pme mesh/force 1.128 Step Time 26656000 53312.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57849e+03 2.42912e+04 1.79098e+04 2.01466e+02 3.36375e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62330e+04 -2.13561e+03 -2.59545e+05 6.48401e+02 -1.44455e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50954e+04 -8.93591e+04 9.27660e+05 2.94902e+02 4.97755e+01 Constr. rmsd 3.07484e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26656999 vol min/aver 0.308! load imb.: force 8.7% pme mesh/force 1.074 Step Time 26657000 53314.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57954e+03 2.46189e+04 1.76902e+04 1.86740e+02 3.42520e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66174e+04 -1.79275e+03 -2.59973e+05 6.59368e+02 -1.43989e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59435e+04 -8.80454e+04 9.27751e+05 2.99442e+02 -2.32230e+02 Constr. rmsd 3.04272e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 26657999 vol min/aver 0.303! load imb.: force 8.8% pme mesh/force 1.053 Step Time 26658000 53316.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46448e+03 2.48032e+04 1.77370e+04 1.66852e+02 3.35625e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61077e+04 -2.21949e+03 -2.58465e+05 6.41138e+02 -1.43408e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55812e+04 -8.78268e+04 9.27852e+05 2.97503e+02 -5.35653e+02 Constr. rmsd 2.87601e-06 DD step 26658999 vol min/aver 0.318 load imb.: force 12.3% pme mesh/force 1.021 Step Time 26659000 53318.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72441e+03 2.46536e+04 1.76560e+04 2.00287e+02 3.30138e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64070e+04 -2.13857e+03 -2.59761e+05 6.17152e+02 -1.44340e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55832e+04 -8.87564e+04 9.27909e+05 2.97513e+02 -7.58089e+01 Constr. rmsd 2.90940e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26659999 vol min/aver 0.292! load imb.: force 9.9% pme mesh/force 1.083 Step Time 26660000 53320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.75951e+03 2.42857e+04 1.77618e+04 2.14674e+02 3.40937e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64307e+04 -1.88509e+03 -2.59344e+05 6.23437e+02 -1.43743e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53663e+04 -8.83771e+04 9.27950e+05 2.96352e+02 2.56169e+02 Constr. rmsd 3.05180e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26660999 vol min/aver 0.274! load imb.: force 11.4% pme mesh/force 1.069 Step Time 26661000 53322.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58052e+03 2.45717e+04 1.76923e+04 2.07234e+02 3.48862e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63223e+04 -2.09152e+03 -2.59777e+05 6.14183e+02 -1.44391e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54057e+04 -8.89855e+04 9.28001e+05 2.96563e+02 2.70084e+02 Constr. rmsd 3.04152e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26661999 vol min/aver 0.273! load imb.: force 11.2% pme mesh/force 1.061 Step Time 26662000 53324.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47004e+03 2.46558e+04 1.79924e+04 1.64518e+02 3.43691e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61372e+04 -2.14587e+03 -2.59530e+05 6.18426e+02 -1.44200e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48420e+04 -8.93580e+04 9.28077e+05 2.93546e+02 -1.56170e+02 Constr. rmsd 2.95861e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26662999 vol min/aver 0.289! load imb.: force 12.3% pme mesh/force 1.040 Step Time 26663000 53326.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46067e+03 2.42492e+04 1.77058e+04 1.72292e+02 3.43376e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65158e+04 -2.18867e+03 -2.60189e+05 5.87992e+02 -1.45253e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45436e+04 -9.07090e+04 9.28109e+05 2.91949e+02 -2.14563e+02 Constr. rmsd 3.01083e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26663999 vol min/aver 0.298! load imb.: force 9.6% pme mesh/force 1.097 Step Time 26664000 53328.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53172e+03 2.42748e+04 1.76911e+04 2.25047e+02 3.35089e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63978e+04 -2.59316e+03 -2.58646e+05 6.11176e+02 -1.44157e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48702e+04 -8.92865e+04 9.28139e+05 2.93697e+02 -5.49087e+02 Constr. rmsd 2.97570e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26664999 vol min/aver 0.289! load imb.: force 13.0% pme mesh/force 1.060 Step Time 26665000 53330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28306e+03 2.46713e+04 1.76569e+04 1.94645e+02 3.54176e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63277e+04 -1.99550e+03 -2.59718e+05 6.02311e+02 -1.44436e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47074e+04 -8.97285e+04 9.28263e+05 2.92826e+02 3.86197e+02 Constr. rmsd 2.96128e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26665999 vol min/aver 0.304! load imb.: force 10.5% pme mesh/force 1.070 Step Time 26666000 53332.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38929e+03 2.44612e+04 1.76907e+04 1.76267e+02 3.41683e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64104e+04 -1.97771e+03 -2.59186e+05 6.13956e+02 -1.44005e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58353e+04 -8.81699e+04 9.28187e+05 2.98863e+02 2.00796e+02 Constr. rmsd 3.04422e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26666999 vol min/aver 0.303! load imb.: force 8.5% pme mesh/force 1.087 Step Time 26667000 53334.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58015e+03 2.45648e+04 1.77608e+04 1.81763e+02 3.44667e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64173e+04 -1.35548e+03 -2.59748e+05 6.15936e+02 -1.43536e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53642e+04 -8.81721e+04 9.28129e+05 2.96341e+02 1.01834e+02 Constr. rmsd 2.95421e-06 DD step 26667999 vol min/aver 0.299 load imb.: force 9.6% pme mesh/force 1.080 Step Time 26668000 53336.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55092e+03 2.45193e+04 1.76916e+04 1.39715e+02 3.52460e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63889e+04 -2.63342e+03 -2.58371e+05 6.21707e+02 -1.43568e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52494e+04 -8.83182e+04 9.28003e+05 2.95727e+02 2.78321e+02 Constr. rmsd 3.01399e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 26668999 vol min/aver 0.291! load imb.: force 9.1% pme mesh/force 1.112 Step Time 26669000 53338.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26059e+03 2.41547e+04 1.76946e+04 1.69172e+02 3.42771e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61223e+04 -1.85966e+03 -2.58865e+05 6.67984e+02 -1.44227e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49012e+04 -8.93263e+04 9.27934e+05 2.93863e+02 2.71811e+02 Constr. rmsd 2.97025e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 26669999 vol min/aver 0.281! load imb.: force 14.0% pme mesh/force 1.072 Step Time 26670000 53340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50929e+03 2.43824e+04 1.76643e+04 1.54439e+02 3.48165e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64450e+04 -2.15465e+03 -2.59116e+05 6.66954e+02 -1.43967e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48780e+04 -8.90888e+04 9.28139e+05 2.93739e+02 -1.59180e+01 Constr. rmsd 3.05791e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26670999 vol min/aver 0.302! load imb.: force 8.4% pme mesh/force 1.107 Step Time 26671000 53342.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44110e+03 2.44593e+04 1.79286e+04 1.85388e+02 3.51374e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62254e+04 -2.34458e+03 -2.58350e+05 6.20387e+02 -1.43321e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58639e+04 -8.74572e+04 9.28019e+05 2.99016e+02 8.05890e+01 Constr. rmsd 3.31931e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26671999 vol min/aver 0.304! load imb.: force 11.8% pme mesh/force 1.109 Step Time 26672000 53344.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53401e+03 2.42112e+04 1.79641e+04 1.60501e+02 3.41053e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61928e+04 -1.40802e+03 -2.59182e+05 6.66647e+02 -1.43450e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63087e+04 -8.71414e+04 9.28049e+05 3.01396e+02 -4.71650e+01 Constr. rmsd 3.13295e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26672999 vol min/aver 0.303! load imb.: force 10.9% pme mesh/force 1.096 Step Time 26673000 53346.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53044e+03 2.46063e+04 1.78548e+04 1.97033e+02 3.36041e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62085e+04 -2.68990e+03 -2.58665e+05 5.98479e+02 -1.43998e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56455e+04 -8.83529e+04 9.28156e+05 2.97847e+02 -6.30032e+02 Constr. rmsd 3.01864e-06 DD step 26673999 vol min/aver 0.303 load imb.: force 9.3% pme mesh/force 1.083 Step Time 26674000 53348.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44406e+03 2.40063e+04 1.76410e+04 1.67731e+02 3.40655e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64129e+04 -2.26931e+03 -2.59113e+05 6.34307e+02 -1.44669e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48067e+04 -8.98624e+04 9.28167e+05 2.93357e+02 -2.96876e+02 Constr. rmsd 3.08454e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26674999 vol min/aver 0.335! load imb.: force 23.8% pme mesh/force 0.933 Step Time 26675000 53350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62458e+03 2.42452e+04 1.77494e+04 1.67066e+02 3.39327e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64790e+04 -2.12069e+03 -2.59130e+05 6.37030e+02 -1.43955e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50793e+04 -8.88754e+04 9.28177e+05 2.94816e+02 -7.90802e+02 Constr. rmsd 2.99524e-06 DD step 26675999 vol min/aver 0.310 load imb.: force 10.4% pme mesh/force 1.099 Step Time 26676000 53352.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.76703e+03 2.42285e+04 1.78465e+04 2.14258e+02 3.31770e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64192e+04 -2.63809e+03 -2.58217e+05 6.10472e+02 -1.43452e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54008e+04 -8.80508e+04 9.28326e+05 2.96537e+02 -3.35577e+02 Constr. rmsd 2.92173e-06 DD step 26676999 vol min/aver 0.314 load imb.: force 8.3% pme mesh/force 1.125 Step Time 26677000 53354.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45773e+03 2.41394e+04 1.79336e+04 1.89173e+02 3.53931e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65320e+04 -2.09729e+03 -2.58753e+05 6.18983e+02 -1.43440e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58637e+04 -8.75763e+04 9.28365e+05 2.99015e+02 4.43176e+02 Constr. rmsd 3.13921e-06 DD step 26677999 vol min/aver 0.330 load imb.: force 9.6% pme mesh/force 1.102 Step Time 26678000 53356.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54504e+03 2.44484e+04 1.79277e+04 1.94083e+02 3.41242e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62094e+04 -1.77651e+03 -2.59065e+05 6.43566e+02 -1.43460e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47542e+04 -8.87063e+04 9.28406e+05 2.93076e+02 -1.55237e+02 Constr. rmsd 2.99424e-06 DD step 26678999 vol min/aver 0.332 load imb.: force 10.0% pme mesh/force 1.081 Step Time 26679000 53358.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59238e+03 2.40343e+04 1.79465e+04 1.64722e+02 3.47899e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63131e+04 -2.29363e+03 -2.59208e+05 6.11479e+02 -1.44360e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46303e+04 -8.97297e+04 9.28475e+05 2.92413e+02 -5.94219e+02 Constr. rmsd 2.98531e-06 DD step 26679999 vol min/aver 0.314 load imb.: force 11.6% pme mesh/force 1.047 Step Time 26680000 53360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36942e+03 2.46846e+04 1.78059e+04 2.13638e+02 3.38209e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62696e+04 -1.77775e+03 -2.59528e+05 6.60202e+02 -1.43920e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45091e+04 -8.94114e+04 9.28489e+05 2.91764e+02 3.44902e+02 Constr. rmsd 2.94278e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 26680999 vol min/aver 0.314! load imb.: force 11.0% pme mesh/force 1.062 Step Time 26681000 53362.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43405e+03 2.43050e+04 1.78851e+04 1.60605e+02 3.34683e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63873e+04 -1.98045e+03 -2.60410e+05 6.11040e+02 -1.45261e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47840e+04 -9.04765e+04 9.28580e+05 2.93236e+02 -2.47200e+02 Constr. rmsd 2.92624e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 26681999 vol min/aver 0.309! load imb.: force 10.2% pme mesh/force 1.118 Step Time 26682000 53364.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41430e+03 2.40221e+04 1.77661e+04 1.69471e+02 3.50318e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63223e+04 -2.01535e+03 -2.60237e+05 5.85677e+02 -1.45469e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45764e+04 -9.08922e+04 9.28759e+05 2.92124e+02 -2.92096e+01 Constr. rmsd 3.00636e-06 DD step 26682999 vol min/aver 0.305 load imb.: force 11.8% pme mesh/force 1.081 Step Time 26683000 53366.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46964e+03 2.42135e+04 1.79035e+04 1.61224e+02 3.34911e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64142e+04 -1.54545e+03 -2.60341e+05 6.23352e+02 -1.44752e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53424e+04 -8.94096e+04 9.28672e+05 2.96224e+02 6.37368e+01 Constr. rmsd 3.09645e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 26683999 vol min/aver 0.304! load imb.: force 9.1% pme mesh/force 1.095 Step Time 26684000 53368.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53883e+03 2.47037e+04 1.77937e+04 2.07589e+02 3.45517e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62361e+04 -2.02239e+03 -2.59223e+05 6.01639e+02 -1.43708e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50389e+04 -8.86694e+04 9.28771e+05 2.94600e+02 6.71435e+01 Constr. rmsd 2.99364e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 26684999 vol min/aver 0.310! load imb.: force 12.1% pme mesh/force 1.113 Step Time 26685000 53370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57051e+03 2.44561e+04 1.76354e+04 1.71752e+02 3.47865e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64934e+04 -2.57750e+03 -2.59172e+05 6.51098e+02 -1.44293e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54397e+04 -8.88532e+04 9.28751e+05 2.96745e+02 -3.05884e+02 Constr. rmsd 3.05098e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26685999 vol min/aver 0.316! load imb.: force 10.6% pme mesh/force 1.088 Step Time 26686000 53372.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52577e+03 2.44942e+04 1.78633e+04 2.04764e+02 3.47550e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62491e+04 -2.37771e+03 -2.58700e+05 6.59123e+02 -1.43606e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55655e+04 -8.80403e+04 9.28846e+05 2.97418e+02 -1.68653e+02 Constr. rmsd 3.11470e-06 DD step 26686999 vol min/aver 0.330 load imb.: force 10.6% pme mesh/force 1.073 Step Time 26687000 53374.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61529e+03 2.45414e+04 1.79136e+04 1.98337e+02 3.41496e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62938e+04 -2.46285e+03 -2.58975e+05 6.59912e+02 -1.43801e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62801e+04 -8.75205e+04 9.29014e+05 3.01243e+02 4.30061e+01 Constr. rmsd 3.15472e-06 DD step 26687999 vol min/aver 0.326 load imb.: force 11.7% pme mesh/force 1.065 Step Time 26688000 53376.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44205e+03 2.42666e+04 1.77997e+04 2.27844e+02 3.50734e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61957e+04 -1.90758e+03 -2.59693e+05 6.33435e+02 -1.44528e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54136e+04 -8.91141e+04 9.29002e+05 2.96605e+02 7.46593e+01 Constr. rmsd 3.06705e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26688999 vol min/aver 0.355! load imb.: force 11.1% pme mesh/force 1.052 Step Time 26689000 53378.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66673e+03 2.42517e+04 1.78452e+04 2.29073e+02 3.42930e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62826e+04 -1.61147e+03 -2.60120e+05 5.80080e+02 -1.44447e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58983e+04 -8.85485e+04 9.28988e+05 2.99200e+02 5.13752e+02 Constr. rmsd 3.07273e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26689999 vol min/aver 0.332! load imb.: force 8.4% pme mesh/force 1.088 Step Time 26690000 53380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58599e+03 2.44367e+04 1.78717e+04 1.74638e+02 3.34342e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60975e+04 -1.99218e+03 -2.58999e+05 6.32576e+02 -1.43849e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53315e+04 -8.85171e+04 9.28939e+05 2.96166e+02 -4.34757e+02 Constr. rmsd 2.94460e-06 DD step 26690999 vol min/aver 0.309 load imb.: force 10.7% pme mesh/force 1.093 Step Time 26691000 53382.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61591e+03 2.45365e+04 1.79145e+04 1.77262e+02 3.55864e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59719e+04 -1.94590e+03 -2.59012e+05 6.54165e+02 -1.43529e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56660e+04 -8.78635e+04 9.28895e+05 2.97956e+02 2.42543e+02 Constr. rmsd 3.12193e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26691999 vol min/aver 0.306! load imb.: force 11.9% pme mesh/force 1.084 Step Time 26692000 53384.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67492e+03 2.46173e+04 1.78471e+04 1.70616e+02 3.38192e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57002e+04 -1.55208e+03 -2.59537e+05 6.41230e+02 -1.44056e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55029e+04 -8.85531e+04 9.28825e+05 2.97083e+02 -5.03720e+02 Constr. rmsd 2.97256e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26692999 vol min/aver 0.325! load imb.: force 10.8% pme mesh/force 1.081 Step Time 26693000 53386.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52974e+03 2.44187e+04 1.78588e+04 1.75272e+02 3.44369e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59679e+04 -1.97672e+03 -2.58383e+05 6.21239e+02 -1.43345e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54900e+04 -8.78547e+04 9.28886e+05 2.97015e+02 -8.01233e+01 Constr. rmsd 2.98326e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26693999 vol min/aver 0.317! load imb.: force 10.7% pme mesh/force 1.087 Step Time 26694000 53388.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45798e+03 2.46221e+04 1.78930e+04 1.77549e+02 3.35891e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59667e+04 -1.63429e+03 -2.59456e+05 6.25499e+02 -1.43988e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57509e+04 -8.82375e+04 9.28850e+05 2.98411e+02 2.85249e+02 Constr. rmsd 2.96302e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 26694999 vol min/aver 0.300! load imb.: force 11.3% pme mesh/force 1.087 Step Time 26695000 53390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45108e+03 2.47650e+04 1.77698e+04 1.54504e+02 3.46909e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61548e+04 -1.34079e+03 -2.59698e+05 6.52779e+02 -1.43622e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50184e+04 -8.86033e+04 9.28994e+05 2.94490e+02 2.30172e+02 Constr. rmsd 3.04953e-06 DD step 26695999 vol min/aver 0.332 load imb.: force 13.2% pme mesh/force 1.104 Step Time 26696000 53392.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55068e+03 2.44273e+04 1.79662e+04 2.05337e+02 3.49849e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59314e+04 -2.35740e+03 -2.58500e+05 6.25786e+02 -1.43653e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53300e+04 -8.83227e+04 9.29064e+05 2.96158e+02 1.06831e+01 Constr. rmsd 2.93619e-06 DD step 26696999 vol min/aver 0.331 load imb.: force 13.3% pme mesh/force 1.090 Step Time 26697000 53394.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62425e+03 2.45793e+04 1.76771e+04 2.07911e+02 3.39111e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61828e+04 -2.33460e+03 -2.58104e+05 6.31727e+02 -1.43144e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57417e+04 -8.74027e+04 9.29133e+05 2.98362e+02 -7.16595e+01 Constr. rmsd 3.09680e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26697999 vol min/aver 0.305! load imb.: force 10.4% pme mesh/force 1.094 Step Time 26698000 53396.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58884e+03 2.43611e+04 1.79943e+04 2.18094e+02 3.52541e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60838e+04 -1.72448e+03 -2.58940e+05 6.35875e+02 -1.43258e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48603e+04 -8.83974e+04 9.29307e+05 2.93644e+02 3.53566e+02 Constr. rmsd 2.94956e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26698999 vol min/aver 0.317! load imb.: force 10.6% pme mesh/force 1.067 Step Time 26699000 53398.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47502e+03 2.46755e+04 1.79221e+04 1.96707e+02 3.44055e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57284e+04 -1.68047e+03 -2.59777e+05 6.15072e+02 -1.44404e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51588e+04 -8.92450e+04 9.29407e+05 2.95242e+02 4.55813e+02 Constr. rmsd 2.98179e-06 DD step 26699999 vol min/aver 0.324 load imb.: force 11.9% pme mesh/force 1.087 Step Time 26700000 53400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.76937e+03 2.45377e+04 1.75986e+04 1.94935e+02 3.37460e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61776e+04 -2.62106e+03 -2.58544e+05 6.32424e+02 -1.43880e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49288e+04 -8.89511e+04 9.29308e+05 2.94010e+02 -3.38731e+02 Constr. rmsd 3.04346e-06 DD step 26700999 vol min/aver 0.339 load imb.: force 10.5% pme mesh/force 1.039 Step Time 26701000 53402.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57497e+03 2.41887e+04 1.78089e+04 1.92244e+02 3.43718e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62675e+04 -2.57679e+03 -2.58982e+05 6.12582e+02 -1.44477e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50779e+04 -8.93988e+04 9.29316e+05 2.94808e+02 -2.35545e+02 Constr. rmsd 2.94705e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 26701999 vol min/aver 0.356! load imb.: force 10.5% pme mesh/force 1.075 Step Time 26702000 53404.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58760e+03 2.43332e+04 1.77687e+04 1.79927e+02 3.28040e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64448e+04 -1.99783e+03 -2.60124e+05 6.03016e+02 -1.44924e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48567e+04 -9.00673e+04 9.29350e+05 2.93624e+02 -8.61965e+00 Constr. rmsd 2.91338e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 26702999 vol min/aver 0.335! load imb.: force 9.9% pme mesh/force 1.093 Step Time 26703000 53406.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33891e+03 2.45319e+04 1.79276e+04 1.76651e+02 3.54448e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63327e+04 -1.93035e+03 -2.59548e+05 6.15045e+02 -1.44011e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53180e+04 -8.86934e+04 9.29386e+05 2.96094e+02 3.79466e+02 Constr. rmsd 3.07026e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26703999 vol min/aver 0.314! load imb.: force 11.6% pme mesh/force 1.085 Step Time 26704000 53408.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53794e+03 2.39478e+04 1.77447e+04 1.79092e+02 3.47163e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62429e+04 -1.75940e+03 -2.59577e+05 6.32385e+02 -1.44580e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54017e+04 -8.91782e+04 9.29524e+05 2.96542e+02 2.55600e+01 Constr. rmsd 3.04370e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26704999 vol min/aver 0.314! load imb.: force 12.5% pme mesh/force 1.033 Step Time 26705000 53410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51373e+03 2.46321e+04 1.79918e+04 2.01878e+02 3.43082e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63495e+04 -2.42507e+03 -2.59142e+05 6.08512e+02 -1.43839e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51728e+04 -8.86661e+04 9.29656e+05 2.95317e+02 -3.62758e+01 Constr. rmsd 2.90168e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26705999 vol min/aver 0.335! load imb.: force 11.2% pme mesh/force 1.063 Step Time 26706000 53412.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56051e+03 2.41935e+04 1.79939e+04 2.04369e+02 3.47804e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62728e+04 -2.37652e+03 -2.59528e+05 5.91475e+02 -1.44610e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50289e+04 -8.95815e+04 9.29694e+05 2.94546e+02 2.78450e+02 Constr. rmsd 2.84974e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26706999 vol min/aver 0.350! load imb.: force 23.4% pme mesh/force 1.012 Step Time 26707000 53414.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36157e+03 2.41933e+04 1.79091e+04 1.64349e+02 3.43172e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63318e+04 -2.31359e+03 -2.59600e+05 5.86578e+02 -1.44935e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49574e+04 -8.99780e+04 9.29667e+05 2.94164e+02 3.02881e+02 Constr. rmsd 2.97987e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 26707999 vol min/aver 0.346! load imb.: force 10.8% pme mesh/force 1.069 Step Time 26708000 53416.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45891e+03 2.42833e+04 1.78302e+04 1.87648e+02 3.31339e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58788e+04 -1.62096e+03 -2.60250e+05 5.98674e+02 -1.45320e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42747e+04 -9.10457e+04 9.29761e+05 2.90509e+02 5.60282e+01 Constr. rmsd 2.94865e-06 DD step 26708999 vol min/aver 0.347 load imb.: force 12.1% pme mesh/force 1.117 Step Time 26709000 53418.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57637e+03 2.43615e+04 1.76353e+04 2.01661e+02 3.29882e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60862e+04 -2.20285e+03 -2.60024e+05 5.87667e+02 -1.45479e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44133e+04 -9.10655e+04 9.29727e+05 2.91251e+02 -9.39023e+01 Constr. rmsd 2.96008e-06 DD step 26709999 vol min/aver 0.358 load imb.: force 13.7% pme mesh/force 1.102 Step Time 26710000 53420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44258e+03 2.41598e+04 1.76582e+04 1.75740e+02 3.38739e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60966e+04 -1.64071e+03 -2.60869e+05 6.45034e+02 -1.45945e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49583e+04 -9.09863e+04 9.29809e+05 2.94168e+02 7.72480e+02 Constr. rmsd 2.90120e-06 DD step 26710999 vol min/aver 0.335 load imb.: force 11.4% pme mesh/force 1.105 Step Time 26711000 53422.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46427e+03 2.44018e+04 1.76730e+04 1.98008e+02 3.39046e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61088e+04 -2.51509e+03 -2.59584e+05 6.32750e+02 -1.45230e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.38753e+04 -9.13550e+04 9.29884e+05 2.88372e+02 3.14205e+02 Constr. rmsd 2.89662e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26711999 vol min/aver 0.338! load imb.: force 10.2% pme mesh/force 1.081 Step Time 26712000 53424.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47064e+03 2.45527e+04 1.76971e+04 1.97833e+02 3.41825e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64471e+04 -1.19331e+03 -2.61254e+05 6.07131e+02 -1.45057e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46557e+04 -9.04013e+04 9.29947e+05 2.92549e+02 4.98057e+02 Constr. rmsd 2.93492e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26712999 vol min/aver 0.338! load imb.: force 8.8% pme mesh/force 1.091 Step Time 26713000 53426.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45744e+03 2.44457e+04 1.78706e+04 2.00830e+02 3.39148e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60784e+04 -2.32914e+03 -2.59525e+05 5.89703e+02 -1.44820e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54757e+04 -8.93442e+04 9.30076e+05 2.96938e+02 -3.28581e+02 Constr. rmsd 2.97250e-06 DD step 26713999 vol min/aver 0.328 load imb.: force 9.7% pme mesh/force 1.088 Step Time 26714000 53428.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38207e+03 2.44490e+04 1.77280e+04 1.61821e+02 3.37206e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62511e+04 -1.59129e+03 -2.60380e+05 5.95477e+02 -1.45032e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56841e+04 -8.93478e+04 9.30064e+05 2.98053e+02 4.81423e+02 Constr. rmsd 2.99526e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26714999 vol min/aver 0.352! load imb.: force 10.8% pme mesh/force 1.067 Step Time 26715000 53430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41252e+03 2.45713e+04 1.78968e+04 1.70502e+02 3.47372e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62458e+04 -2.12415e+03 -2.59491e+05 6.56125e+02 -1.44189e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49647e+04 -8.92241e+04 9.30074e+05 2.94203e+02 3.83791e+02 Constr. rmsd 3.11441e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 26715999 vol min/aver 0.356! load imb.: force 10.3% pme mesh/force 1.093 Step Time 26716000 53432.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49581e+03 2.46643e+04 1.78150e+04 1.73665e+02 3.34829e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62275e+04 -1.82948e+03 -2.59526e+05 6.49140e+02 -1.43982e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52430e+04 -8.87387e+04 9.29970e+05 2.95692e+02 1.12434e+02 Constr. rmsd 3.01939e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26716999 vol min/aver 0.360! load imb.: force 8.9% pme mesh/force 1.048 Step Time 26717000 53434.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45554e+03 2.44560e+04 1.78838e+04 2.20762e+02 3.52468e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62006e+04 -1.83911e+03 -2.59014e+05 6.07011e+02 -1.43504e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54873e+04 -8.80171e+04 9.29941e+05 2.97000e+02 3.12238e+02 Constr. rmsd 3.01072e-06 DD step 26717999 vol min/aver 0.355 load imb.: force 10.5% pme mesh/force 1.108 Step Time 26718000 53436.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46829e+03 2.48744e+04 1.78987e+04 1.76316e+02 3.44820e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61804e+04 -2.31080e+03 -2.58617e+05 6.59447e+02 -1.43222e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60106e+04 -8.72118e+04 9.30078e+05 2.99801e+02 3.43839e+02 Constr. rmsd 3.07630e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26718999 vol min/aver 0.353! load imb.: force 10.4% pme mesh/force 1.092 Step Time 26719000 53438.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67484e+03 2.42344e+04 1.75465e+04 1.95798e+02 3.33621e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62224e+04 -2.87200e+03 -2.58643e+05 6.16498e+02 -1.44688e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54259e+04 -8.92622e+04 9.30060e+05 2.96671e+02 -5.80003e+02 Constr. rmsd 2.86529e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26719999 vol min/aver 0.358! load imb.: force 12.6% pme mesh/force 1.118 Step Time 26720000 53440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55670e+03 2.44598e+04 1.77141e+04 1.96516e+02 3.32259e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63424e+04 -2.60340e+03 -2.59332e+05 6.41003e+02 -1.44702e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51504e+04 -8.95516e+04 9.30182e+05 2.95197e+02 -4.03110e+02 Constr. rmsd 3.01068e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 26720999 vol min/aver 0.355! load imb.: force 10.8% pme mesh/force 1.154 Step Time 26721000 53442.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48978e+03 2.43525e+04 1.77608e+04 1.51272e+02 3.35505e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65158e+04 -2.04572e+03 -2.59788e+05 6.26815e+02 -1.44581e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56367e+04 -8.89445e+04 9.30176e+05 2.97800e+02 3.64932e+02 Constr. rmsd 3.12774e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26721999 vol min/aver 0.363! load imb.: force 11.9% pme mesh/force 1.165 Step Time 26722000 53444.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38570e+03 2.46312e+04 1.78009e+04 1.64258e+02 3.28627e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64028e+04 -2.14709e+03 -2.59072e+05 6.34763e+02 -1.43913e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60154e+04 -8.78978e+04 9.30262e+05 2.99827e+02 1.69578e+02 Constr. rmsd 3.01971e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26722999 vol min/aver 0.361! load imb.: force 10.6% pme mesh/force 1.077 Step Time 26723000 53446.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63067e+03 2.45843e+04 1.77368e+04 1.60071e+02 3.40573e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64408e+04 -1.93434e+03 -2.59318e+05 5.99221e+02 -1.43694e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49619e+04 -8.87324e+04 9.30344e+05 2.94187e+02 -1.19337e+02 Constr. rmsd 2.90715e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26723999 vol min/aver 0.346! load imb.: force 8.3% pme mesh/force 1.118 Step Time 26724000 53448.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61240e+03 2.42377e+04 1.77097e+04 1.81693e+02 3.34333e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61519e+04 -2.28566e+03 -2.59276e+05 6.20365e+02 -1.44704e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54502e+04 -8.92541e+04 9.30236e+05 2.96801e+02 -1.87207e+02 Constr. rmsd 2.88820e-06 DD step 26724999 vol min/aver 0.354 load imb.: force 10.6% pme mesh/force 1.107 Step Time 26725000 53450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57247e+03 2.46497e+04 1.77883e+04 1.72987e+02 3.44084e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62702e+04 -2.23016e+03 -2.59563e+05 6.30133e+02 -1.44268e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48930e+04 -8.93755e+04 9.30413e+05 2.93819e+02 -2.61104e+00 Constr. rmsd 3.00325e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26725999 vol min/aver 0.352! load imb.: force 9.3% pme mesh/force 1.118 Step Time 26726000 53452.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60956e+03 2.46598e+04 1.77600e+04 2.37995e+02 3.28834e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63680e+04 -3.14560e+03 -2.58461e+05 6.06594e+02 -1.44077e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55039e+04 -8.85726e+04 9.30400e+05 2.97089e+02 1.10382e+02 Constr. rmsd 3.07871e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26726999 vol min/aver 0.355! load imb.: force 12.1% pme mesh/force 1.106 Step Time 26727000 53454.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53886e+03 2.48007e+04 1.78481e+04 1.73742e+02 3.37535e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63962e+04 -1.83683e+03 -2.59619e+05 6.16037e+02 -1.43707e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54024e+04 -8.83046e+04 9.30329e+05 2.96546e+02 -8.85886e+01 Constr. rmsd 2.97168e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26727999 vol min/aver 0.343! load imb.: force 9.1% pme mesh/force 1.111 Step Time 26728000 53456.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50025e+03 2.41298e+04 1.78849e+04 1.67649e+02 3.43974e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62950e+04 -1.98896e+03 -2.59639e+05 6.07824e+02 -1.44603e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57996e+04 -8.88034e+04 9.30400e+05 2.98672e+02 1.03199e+02 Constr. rmsd 3.09827e-06 DD step 26728999 vol min/aver 0.330 load imb.: force 17.6% pme mesh/force 1.076 Step Time 26729000 53458.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42027e+03 2.40598e+04 1.78598e+04 2.00922e+02 3.44832e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66311e+04 -2.08581e+03 -2.59811e+05 5.90298e+02 -1.44686e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43743e+04 -9.03116e+04 9.30342e+05 2.91042e+02 -4.08968e+01 Constr. rmsd 3.09497e-06 DD step 26729999 vol min/aver 0.357 load imb.: force 10.7% pme mesh/force 1.111 Step Time 26730000 53460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52976e+03 2.39077e+04 1.79351e+04 1.62061e+02 3.34745e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66027e+04 -2.75315e+03 -2.59318e+05 6.62857e+02 -1.44923e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48798e+04 -9.00433e+04 9.30379e+05 2.93748e+02 -4.94278e+02 Constr. rmsd 2.88314e-06 DD step 26730999 vol min/aver 0.348 load imb.: force 10.2% pme mesh/force 1.104 Step Time 26731000 53462.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51430e+03 2.43198e+04 1.78306e+04 1.85271e+02 3.27337e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64011e+04 -2.36374e+03 -2.58853e+05 6.26713e+02 -1.44065e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54440e+04 -8.86215e+04 9.30414e+05 2.96768e+02 -4.58370e+02 Constr. rmsd 2.97896e-06 DD step 26731999 vol min/aver 0.373 load imb.: force 12.4% pme mesh/force 1.080 Step Time 26732000 53464.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44171e+03 2.43499e+04 1.77512e+04 1.99155e+02 3.36453e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63406e+04 -2.81056e+03 -2.58915e+05 6.30538e+02 -1.44648e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54211e+04 -8.92269e+04 9.30576e+05 2.96646e+02 9.94073e+01 Constr. rmsd 2.85188e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26732999 vol min/aver 0.340! load imb.: force 11.1% pme mesh/force 1.107 Step Time 26733000 53466.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61981e+03 2.42087e+04 1.78757e+04 1.72100e+02 3.41644e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64790e+04 -2.29579e+03 -2.60127e+05 5.94811e+02 -1.45056e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54930e+04 -8.95634e+04 9.30718e+05 2.97031e+02 -2.34217e+02 Constr. rmsd 2.99060e-06 DD step 26733999 vol min/aver 0.333 load imb.: force 15.6% pme mesh/force 1.012 Step Time 26734000 53468.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43222e+03 2.43702e+04 1.77275e+04 1.67835e+02 3.36327e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63718e+04 -2.30152e+03 -2.59510e+05 5.94101e+02 -1.44785e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51513e+04 -8.96336e+04 9.30746e+05 2.95202e+02 -4.47289e+01 Constr. rmsd 3.17021e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26734999 vol min/aver 0.354! load imb.: force 10.3% pme mesh/force 1.108 Step Time 26735000 53470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29956e+03 2.45321e+04 1.78804e+04 2.14362e+02 3.43028e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65013e+04 -2.95241e+03 -2.59210e+05 6.06999e+02 -1.44697e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54519e+04 -8.92455e+04 9.30830e+05 2.96810e+02 -6.33890e+01 Constr. rmsd 3.04900e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26735999 vol min/aver 0.355! load imb.: force 10.2% pme mesh/force 1.119 Step Time 26736000 53472.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50944e+03 2.43499e+04 1.78490e+04 1.80941e+02 3.47725e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63024e+04 -2.76912e+03 -2.58907e+05 6.20098e+02 -1.44387e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47218e+04 -8.96652e+04 9.30852e+05 2.92903e+02 3.90099e+02 Constr. rmsd 3.08094e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26736999 vol min/aver 0.362! load imb.: force 14.6% pme mesh/force 1.102 Step Time 26737000 53474.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45335e+03 2.45406e+04 1.79191e+04 1.99798e+02 3.40013e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62973e+04 -2.31518e+03 -2.59258e+05 6.19703e+02 -1.44143e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56670e+04 -8.84760e+04 9.30819e+05 2.97962e+02 5.90685e+01 Constr. rmsd 2.99489e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 26737999 vol min/aver 0.349! load imb.: force 8.5% pme mesh/force 1.063 Step Time 26738000 53476.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34447e+03 2.44936e+04 1.76654e+04 1.84724e+02 3.35043e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63864e+04 -1.52002e+03 -2.60506e+05 6.27699e+02 -1.44973e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55354e+04 -8.94376e+04 9.31053e+05 2.97258e+02 2.35328e+02 Constr. rmsd 2.91384e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 26738999 vol min/aver 0.354! load imb.: force 10.0% pme mesh/force 1.169 Step Time 26739000 53478.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49195e+03 2.39217e+04 1.79415e+04 1.99333e+02 3.46815e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63984e+04 -1.98931e+03 -2.59782e+05 5.99804e+02 -1.44750e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47509e+04 -8.99996e+04 9.30897e+05 2.93058e+02 -9.40327e+01 Constr. rmsd 2.87495e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26739999 vol min/aver 0.354! load imb.: force 12.2% pme mesh/force 1.142 Step Time 26740000 53480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42020e+03 2.44338e+04 1.78363e+04 1.66789e+02 3.36684e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63429e+04 -2.84781e+03 -2.58874e+05 6.52711e+02 -1.44502e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58583e+04 -8.86441e+04 9.30904e+05 2.98986e+02 -2.11234e+02 Constr. rmsd 3.05330e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 26740999 vol min/aver 0.364! load imb.: force 9.7% pme mesh/force 1.107 Step Time 26741000 53482.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44901e+03 2.44352e+04 1.79556e+04 1.71871e+02 3.41839e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62773e+04 -2.63563e+03 -2.58849e+05 6.28698e+02 -1.44149e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56272e+04 -8.85215e+04 9.30873e+05 2.97749e+02 5.52202e+01 Constr. rmsd 3.01875e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 26741999 vol min/aver 0.364! load imb.: force 9.9% pme mesh/force 1.074 Step Time 26742000 53484.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61133e+03 2.45366e+04 1.79346e+04 1.76253e+02 3.40776e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63246e+04 -2.48711e+03 -2.58780e+05 6.30652e+02 -1.43645e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60934e+04 -8.75517e+04 9.30888e+05 3.00244e+02 -2.30655e+02 Constr. rmsd 2.87885e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 26742999 vol min/aver 0.371! load imb.: force 13.0% pme mesh/force 1.132 Step Time 26743000 53486.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60269e+03 2.44777e+04 1.80028e+04 1.67909e+02 3.58442e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64272e+04 -2.01143e+03 -2.59472e+05 6.14499e+02 -1.43607e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61918e+04 -8.74148e+04 9.31121e+05 3.00771e+02 9.39354e+02 Constr. rmsd 3.01342e-06 DD step 26743999 vol min/aver 0.361 load imb.: force 9.6% pme mesh/force 1.144 Step Time 26744000 53488.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50765e+03 2.45256e+04 1.80437e+04 2.27081e+02 3.48258e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64666e+04 -2.19468e+03 -2.58803e+05 6.23124e+02 -1.43121e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55714e+04 -8.75496e+04 9.31031e+05 2.97450e+02 2.52988e+02 Constr. rmsd 2.98855e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26744999 vol min/aver 0.361! load imb.: force 12.2% pme mesh/force 1.128 Step Time 26745000 53490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53801e+03 2.44090e+04 1.78183e+04 2.16194e+02 3.21287e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66025e+04 -1.78226e+03 -2.60051e+05 5.93990e+02 -1.44442e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54106e+04 -8.90315e+04 9.31237e+05 2.96589e+02 -3.84615e+02 Constr. rmsd 2.97733e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26745999 vol min/aver 0.375! load imb.: force 8.7% pme mesh/force 1.089 Step Time 26746000 53492.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50897e+03 2.41850e+04 1.79718e+04 1.74554e+02 3.39809e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65547e+04 -1.87886e+03 -2.60012e+05 6.55827e+02 -1.44442e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58091e+04 -8.86325e+04 9.31206e+05 2.98722e+02 -2.00521e+02 Constr. rmsd 2.91285e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 26746999 vol min/aver 0.345! load imb.: force 9.9% pme mesh/force 1.092 Step Time 26747000 53494.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59278e+03 2.46896e+04 1.79922e+04 1.81521e+02 3.50120e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66611e+04 -2.26855e+03 -2.59356e+05 6.19273e+02 -1.43387e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55032e+04 -8.78839e+04 9.31036e+05 2.97085e+02 -3.68142e+02 Constr. rmsd 2.89675e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26747999 vol min/aver 0.351! load imb.: force 9.7% pme mesh/force 1.075 Step Time 26748000 53496.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71026e+03 2.42701e+04 1.79339e+04 1.68542e+02 3.40456e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63338e+04 -1.88755e+03 -2.60129e+05 6.14351e+02 -1.44581e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54565e+04 -8.91249e+04 9.31027e+05 2.96835e+02 -7.60737e+01 Constr. rmsd 2.93738e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26748999 vol min/aver 0.348! load imb.: force 9.1% pme mesh/force 1.124 Step Time 26749000 53498.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56320e+03 2.44936e+04 1.77570e+04 1.83316e+02 3.40860e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63407e+04 -2.69371e+03 -2.58783e+05 6.30474e+02 -1.44100e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44376e+04 -8.96623e+04 9.31163e+05 2.91381e+02 6.73988e+01 Constr. rmsd 3.01041e-06 DD step 26749999 vol min/aver 0.333 load imb.: force 9.0% pme mesh/force 1.075 Step Time 26750000 53500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46393e+03 2.40927e+04 1.78834e+04 1.60259e+02 3.48038e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64287e+04 -2.20713e+03 -2.59785e+05 6.42435e+02 -1.44841e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53963e+04 -8.94443e+04 9.31368e+05 2.96513e+02 2.30176e+01 Constr. rmsd 3.07703e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26750999 vol min/aver 0.334! load imb.: force 10.3% pme mesh/force 1.061 Step Time 26751000 53502.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48782e+03 2.41648e+04 1.77950e+04 1.71801e+02 3.49021e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64832e+04 -2.20632e+03 -2.59704e+05 5.88481e+02 -1.44729e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55454e+04 -8.91835e+04 9.31375e+05 2.97311e+02 2.80355e+02 Constr. rmsd 3.01492e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26751999 vol min/aver 0.319! load imb.: force 8.7% pme mesh/force 1.073 Step Time 26752000 53504.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51036e+03 2.41194e+04 1.78201e+04 1.72885e+02 3.45786e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66378e+04 -1.75862e+03 -2.59317e+05 5.92230e+02 -1.43764e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53729e+04 -8.83916e+04 9.31277e+05 2.96388e+02 5.66242e+01 Constr. rmsd 3.20181e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26752999 vol min/aver 0.304! load imb.: force 11.9% pme mesh/force 1.036 Step Time 26753000 53506.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42370e+03 2.47662e+04 1.77343e+04 2.32899e+02 3.33462e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63176e+04 -2.16175e+03 -2.59672e+05 6.51054e+02 -1.44374e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47545e+04 -8.96193e+04 9.31262e+05 2.93078e+02 9.88805e+01 Constr. rmsd 2.99090e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26753999 vol min/aver 0.291! load imb.: force 11.1% pme mesh/force 1.104 Step Time 26754000 53508.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47507e+03 2.48955e+04 1.79420e+04 2.08063e+02 3.45145e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63157e+04 -2.14816e+03 -2.59238e+05 6.18983e+02 -1.43480e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59908e+04 -8.74888e+04 9.31315e+05 2.99695e+02 8.10447e+01 Constr. rmsd 2.95440e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26754999 vol min/aver 0.315! load imb.: force 14.2% pme mesh/force 1.093 Step Time 26755000 53510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61387e+03 2.42912e+04 1.79050e+04 2.16958e+02 3.44495e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65030e+04 -2.62166e+03 -2.58552e+05 6.33904e+02 -1.43565e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50080e+04 -8.85569e+04 9.31411e+05 2.94434e+02 -5.72365e+01 Constr. rmsd 2.86017e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26755999 vol min/aver 0.314! load imb.: force 8.5% pme mesh/force 1.131 Step Time 26756000 53512.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41159e+03 2.44943e+04 1.76146e+04 1.73768e+02 3.38644e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64450e+04 -2.51832e+03 -2.59053e+05 6.01704e+02 -1.44444e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55643e+04 -8.88801e+04 9.31524e+05 2.97412e+02 1.64839e+01 Constr. rmsd 2.94050e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26756999 vol min/aver 0.309! load imb.: force 9.5% pme mesh/force 1.098 Step Time 26757000 53514.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53610e+03 2.43591e+04 1.79149e+04 2.27304e+02 3.41373e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62569e+04 -2.62572e+03 -2.59078e+05 6.27428e+02 -1.44369e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50464e+04 -8.93224e+04 9.31662e+05 2.94640e+02 4.19499e+01 Constr. rmsd 2.98767e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26757999 vol min/aver 0.310! load imb.: force 11.4% pme mesh/force 1.091 Step Time 26758000 53516.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53516e+03 2.43221e+04 1.79526e+04 1.88162e+02 3.39512e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63662e+04 -2.22277e+03 -2.59500e+05 6.19890e+02 -1.44343e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49175e+04 -8.94257e+04 9.31627e+05 2.93950e+02 2.80607e+02 Constr. rmsd 2.98512e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 26758999 vol min/aver 0.328! load imb.: force 11.7% pme mesh/force 1.113 Step Time 26759000 53518.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57987e+03 2.41589e+04 1.78881e+04 2.08947e+02 3.46553e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63514e+04 -1.75335e+03 -2.60235e+05 6.19116e+02 -1.44717e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51734e+04 -8.95434e+04 9.31581e+05 2.95319e+02 2.61067e+02 Constr. rmsd 2.90864e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26759999 vol min/aver 0.346! load imb.: force 8.6% pme mesh/force 1.095 Step Time 26760000 53520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41238e+03 2.43664e+04 1.77925e+04 1.83537e+02 3.33275e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63486e+04 -2.14349e+03 -2.59795e+05 5.97035e+02 -1.44905e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45581e+04 -9.03470e+04 9.31633e+05 2.92026e+02 7.44016e+01 Constr. rmsd 2.93788e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26760999 vol min/aver 0.323! load imb.: force 13.9% pme mesh/force 1.103 Step Time 26761000 53522.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26843e+03 2.39463e+04 1.77951e+04 2.10787e+02 3.43248e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63570e+04 -2.46860e+03 -2.59954e+05 5.97836e+02 -1.45815e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47257e+04 -9.10891e+04 9.31576e+05 2.92923e+02 1.03604e+02 Constr. rmsd 2.99957e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26761999 vol min/aver 0.331! load imb.: force 9.7% pme mesh/force 1.127 Step Time 26762000 53524.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48362e+03 2.39856e+04 1.77452e+04 1.62930e+02 3.47767e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61106e+04 -2.33098e+03 -2.59495e+05 6.60661e+02 -1.45199e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53279e+04 -8.98714e+04 9.31577e+05 2.96147e+02 -2.59368e+02 Constr. rmsd 2.98701e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26762999 vol min/aver 0.334! load imb.: force 9.3% pme mesh/force 1.094 Step Time 26763000 53526.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42475e+03 2.42507e+04 1.78314e+04 1.74461e+02 3.36323e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60765e+04 -2.58763e+03 -2.58802e+05 6.15699e+02 -1.44653e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50021e+04 -8.96508e+04 9.31699e+05 2.94403e+02 -1.35531e+02 Constr. rmsd 3.05039e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26763999 vol min/aver 0.351! load imb.: force 8.8% pme mesh/force 1.116 Step Time 26764000 53528.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53602e+03 2.42779e+04 1.78127e+04 1.78806e+02 3.43226e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62464e+04 -2.76800e+03 -2.58790e+05 6.21741e+02 -1.44452e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49640e+04 -8.94878e+04 9.31670e+05 2.94199e+02 -6.67333e+02 Constr. rmsd 2.99842e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26764999 vol min/aver 0.338! load imb.: force 9.4% pme mesh/force 1.090 Step Time 26765000 53530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55024e+03 2.42594e+04 1.79010e+04 2.24927e+02 3.36725e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59516e+04 -1.74749e+03 -2.59781e+05 6.37356e+02 -1.44637e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53526e+04 -8.92841e+04 9.31715e+05 2.96279e+02 3.37862e+02 Constr. rmsd 3.10352e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26765999 vol min/aver 0.345! load imb.: force 8.6% pme mesh/force 1.097 Step Time 26766000 53532.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35914e+03 2.46215e+04 1.78993e+04 1.81907e+02 3.33701e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59364e+04 -2.70220e+03 -2.58830e+05 6.31421e+02 -1.44565e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52802e+04 -8.92852e+04 9.31790e+05 2.95891e+02 -2.44049e+01 Constr. rmsd 2.91725e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26766999 vol min/aver 0.348! load imb.: force 9.6% pme mesh/force 1.091 Step Time 26767000 53534.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45886e+03 2.42716e+04 1.80246e+04 2.13517e+02 3.48521e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60300e+04 -2.10625e+03 -2.58887e+05 5.90481e+02 -1.43919e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54022e+04 -8.85165e+04 9.31826e+05 2.96544e+02 -3.43204e+01 Constr. rmsd 3.01640e-06 DD step 26767999 vol min/aver 0.344 load imb.: force 12.3% pme mesh/force 1.093 Step Time 26768000 53536.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41370e+03 2.41362e+04 1.77895e+04 1.62955e+02 3.42261e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63136e+04 -1.99284e+03 -2.59464e+05 6.30236e+02 -1.44588e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49557e+04 -8.96324e+04 9.31888e+05 2.94154e+02 2.32485e+02 Constr. rmsd 3.06765e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26768999 vol min/aver 0.348! load imb.: force 8.7% pme mesh/force 1.111 Step Time 26769000 53538.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.74758e+03 2.43113e+04 1.77546e+04 1.91234e+02 3.33707e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63561e+04 -2.34996e+03 -2.59343e+05 6.23464e+02 -1.44371e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55333e+04 -8.88380e+04 9.31912e+05 2.97246e+02 -4.58948e+02 Constr. rmsd 2.95815e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26769999 vol min/aver 0.338! load imb.: force 14.4% pme mesh/force 1.107 Step Time 26770000 53540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42707e+03 2.43814e+04 1.79196e+04 1.80900e+02 3.35633e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60303e+04 -2.53562e+03 -2.58242e+05 6.38616e+02 -1.43844e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49448e+04 -8.88988e+04 9.31934e+05 2.94096e+02 -3.14940e+02 Constr. rmsd 3.02267e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26770999 vol min/aver 0.348! load imb.: force 13.8% pme mesh/force 1.109 Step Time 26771000 53542.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44599e+03 2.40532e+04 1.78776e+04 2.05764e+02 3.34345e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62621e+04 -2.49739e+03 -2.58534e+05 5.95676e+02 -1.44248e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47031e+04 -8.95450e+04 9.31851e+05 2.92802e+02 -5.31647e+00 Constr. rmsd 2.93180e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26771999 vol min/aver 0.356! load imb.: force 8.6% pme mesh/force 1.106 Step Time 26772000 53544.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53130e+03 2.46152e+04 1.78148e+04 1.88257e+02 3.44224e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59531e+04 -2.03870e+03 -2.59199e+05 6.47239e+02 -1.44045e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52949e+04 -8.87504e+04 9.31948e+05 2.95970e+02 2.04747e+02 Constr. rmsd 3.02767e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26772999 vol min/aver 0.351! load imb.: force 9.8% pme mesh/force 1.110 Step Time 26773000 53546.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60264e+03 2.44431e+04 1.78913e+04 1.76583e+02 3.33029e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60705e+04 -2.64378e+03 -2.59034e+05 5.97789e+02 -1.44566e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53442e+04 -8.92214e+04 9.31931e+05 2.96234e+02 -4.70547e+02 Constr. rmsd 2.94232e-06 DD step 26773999 vol min/aver 0.361 load imb.: force 10.6% pme mesh/force 1.098 Step Time 26774000 53548.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47787e+03 2.42244e+04 1.77917e+04 1.85216e+02 3.39680e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62509e+04 -2.87822e+03 -2.59320e+05 5.93804e+02 -1.45278e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45273e+04 -9.07507e+04 9.32055e+05 2.91861e+02 -4.35832e+02 Constr. rmsd 2.90160e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26774999 vol min/aver 0.347! load imb.: force 13.2% pme mesh/force 1.128 Step Time 26775000 53550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51628e+03 2.45220e+04 1.78281e+04 1.79436e+02 3.38470e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62765e+04 -2.39249e+03 -2.59107e+05 6.07125e+02 -1.44186e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48816e+04 -8.93040e+04 9.32098e+05 2.93758e+02 -2.11896e+02 Constr. rmsd 2.98477e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26775999 vol min/aver 0.360! load imb.: force 10.6% pme mesh/force 1.109 Step Time 26776000 53552.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52638e+03 2.44994e+04 1.77914e+04 1.72652e+02 3.43672e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62737e+04 -2.71123e+03 -2.58523e+05 6.59067e+02 -1.43874e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58973e+04 -8.79772e+04 9.32186e+05 2.99195e+02 6.25979e+01 Constr. rmsd 2.99143e-06 DD step 26776999 vol min/aver 0.350 load imb.: force 9.8% pme mesh/force 1.087 Step Time 26777000 53554.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55353e+03 2.43570e+04 1.78463e+04 2.12340e+02 3.40484e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62599e+04 -2.14226e+03 -2.59496e+05 6.38525e+02 -1.44366e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57076e+04 -8.86579e+04 9.32247e+05 2.98179e+02 1.16678e+02 Constr. rmsd 3.00053e-06 DD step 26777999 vol min/aver 0.354 load imb.: force 11.1% pme mesh/force 1.101 Step Time 26778000 53556.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56680e+03 2.44834e+04 1.78639e+04 1.79492e+02 3.38608e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63632e+04 -3.03406e+03 -2.58269e+05 6.55020e+02 -1.43806e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51021e+04 -8.87034e+04 9.32252e+05 2.94938e+02 -1.52972e+02 Constr. rmsd 3.16968e-06 DD step 26778999 vol min/aver 0.354 load imb.: force 9.4% pme mesh/force 1.064 Step Time 26779000 53558.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58824e+03 2.41583e+04 1.77826e+04 1.76209e+02 3.43046e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62445e+04 -2.01168e+03 -2.60077e+05 6.01484e+02 -1.45107e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49419e+04 -9.01650e+04 9.32506e+05 2.94081e+02 2.00167e+02 Constr. rmsd 2.92727e-06 DD step 26779999 vol min/aver 0.352 load imb.: force 12.0% pme mesh/force 1.058 Step Time 26780000 53560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67590e+03 2.40953e+04 1.80366e+04 1.47570e+02 3.30602e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64116e+04 -2.81938e+03 -2.59092e+05 6.53954e+02 -1.44584e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61264e+04 -8.84577e+04 9.32437e+05 3.00421e+02 -8.08399e+02 Constr. rmsd 3.06499e-06 DD step 26780999 vol min/aver 0.350 load imb.: force 10.7% pme mesh/force 1.086 Step Time 26781000 53562.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40704e+03 2.43141e+04 1.78011e+04 1.86038e+02 3.41650e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63992e+04 -2.43757e+03 -2.58856e+05 6.52836e+02 -1.44117e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55072e+04 -8.86099e+04 9.32555e+05 2.97106e+02 9.43433e+00 Constr. rmsd 3.03384e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26781999 vol min/aver 0.365! load imb.: force 13.6% pme mesh/force 1.048 Step Time 26782000 53564.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64381e+03 2.42033e+04 1.76678e+04 1.89684e+02 3.36340e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64669e+04 -2.49001e+03 -2.60064e+05 5.96565e+02 -1.45423e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50514e+04 -9.03712e+04 9.32639e+05 2.94667e+02 7.24799e+01 Constr. rmsd 2.99048e-06 DD step 26782999 vol min/aver 0.343 load imb.: force 14.0% pme mesh/force 1.081 Step Time 26783000 53566.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43873e+03 2.47188e+04 1.79809e+04 1.94125e+02 3.47579e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64127e+04 -2.69038e+03 -2.59052e+05 6.10443e+02 -1.43911e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60381e+04 -8.78731e+04 9.32594e+05 2.99948e+02 -1.32998e+02 Constr. rmsd 3.07855e-06 DD step 26783999 vol min/aver 0.320 load imb.: force 14.1% pme mesh/force 1.109 Step Time 26784000 53568.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32344e+03 2.41506e+04 1.78767e+04 2.08159e+02 3.50733e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66689e+04 -2.29420e+03 -2.59496e+05 6.21999e+02 -1.44433e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45295e+04 -8.99040e+04 9.32601e+05 2.91873e+02 1.81840e+02 Constr. rmsd 3.11415e-06 DD step 26784999 vol min/aver 0.340 load imb.: force 10.5% pme mesh/force 1.100 Step Time 26785000 53570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62273e+03 2.43399e+04 1.79886e+04 2.07261e+02 3.31787e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63669e+04 -2.83925e+03 -2.58887e+05 6.18188e+02 -1.44265e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47028e+04 -8.95620e+04 9.32616e+05 2.92801e+02 -4.73377e+02 Constr. rmsd 3.07317e-06 DD step 26785999 vol min/aver 0.323 load imb.: force 9.9% pme mesh/force 1.102 Step Time 26786000 53572.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59197e+03 2.39607e+04 1.79133e+04 1.85175e+02 3.36103e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62093e+04 -1.96175e+03 -2.59289e+05 6.32085e+02 -1.44398e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53610e+04 -8.90366e+04 9.32664e+05 2.96324e+02 4.74193e+02 Constr. rmsd 2.91526e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26786999 vol min/aver 0.350! load imb.: force 10.5% pme mesh/force 1.107 Step Time 26787000 53574.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.76237e+03 2.44189e+04 1.79577e+04 1.64678e+02 3.37500e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65132e+04 -2.47777e+03 -2.59636e+05 6.09359e+02 -1.44312e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54407e+04 -8.88716e+04 9.32813e+05 2.96750e+02 -1.43101e+02 Constr. rmsd 2.88748e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26787999 vol min/aver 0.366! load imb.: force 11.4% pme mesh/force 1.072 Step Time 26788000 53576.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50041e+03 2.42970e+04 1.78416e+04 1.74815e+02 3.44008e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63490e+04 -3.05132e+03 -2.58431e+05 6.35218e+02 -1.44244e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61118e+04 -8.81319e+04 9.32699e+05 3.00343e+02 -3.19767e+02 Constr. rmsd 3.16736e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26788999 vol min/aver 0.388! load imb.: force 8.9% pme mesh/force 1.115 Step Time 26789000 53578.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56988e+03 2.41207e+04 1.80117e+04 1.75884e+02 3.33803e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64269e+04 -2.76376e+03 -2.58496e+05 6.03907e+02 -1.44013e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55102e+04 -8.85029e+04 9.32624e+05 2.97122e+02 -3.45014e+02 Constr. rmsd 3.08287e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26789999 vol min/aver 0.327! load imb.: force 9.3% pme mesh/force 1.057 Step Time 26790000 53580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68957e+03 2.41606e+04 1.79660e+04 1.76857e+02 3.35658e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66165e+04 -2.31485e+03 -2.59402e+05 6.31584e+02 -1.44120e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56450e+04 -8.84745e+04 9.32712e+05 2.97844e+02 -2.56654e+02 Constr. rmsd 2.98255e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26790999 vol min/aver 0.329! load imb.: force 11.7% pme mesh/force 1.083 Step Time 26791000 53582.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51284e+03 2.44619e+04 1.78665e+04 1.92135e+02 3.55061e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64166e+04 -2.56771e+03 -2.58795e+05 6.50801e+02 -1.43711e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56491e+04 -8.80617e+04 9.32848e+05 2.97866e+02 4.09727e+02 Constr. rmsd 2.95493e-06 DD step 26791999 vol min/aver 0.323 load imb.: force 8.7% pme mesh/force 1.073 Step Time 26792000 53584.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65039e+03 2.45128e+04 1.77418e+04 1.54624e+02 3.39768e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62997e+04 -1.79255e+03 -2.59247e+05 6.74696e+02 -1.43608e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.65689e+04 -8.70387e+04 9.32730e+05 3.02789e+02 2.08728e+02 Constr. rmsd 3.06672e-06 DD step 26792999 vol min/aver 0.299 load imb.: force 12.5% pme mesh/force 1.099 Step Time 26793000 53586.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62436e+03 2.43416e+04 1.78125e+04 1.87234e+02 3.34851e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61004e+04 -1.75483e+03 -2.59903e+05 6.33685e+02 -1.44610e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60945e+04 -8.85150e+04 9.32720e+05 3.00250e+02 -2.41028e+02 Constr. rmsd 3.09938e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26793999 vol min/aver 0.288! load imb.: force 8.9% pme mesh/force 1.052 Step Time 26794000 53588.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53457e+03 2.43637e+04 1.77941e+04 1.91307e+02 3.47067e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62736e+04 -2.60562e+03 -2.58475e+05 6.52527e+02 -1.43800e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52355e+04 -8.85647e+04 9.32648e+05 2.95652e+02 -3.15742e+02 Constr. rmsd 3.09926e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26794999 vol min/aver 0.309! load imb.: force 10.0% pme mesh/force 1.065 Step Time 26795000 53590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32683e+03 2.42194e+04 1.78067e+04 2.34522e+02 3.44355e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62652e+04 -2.38783e+03 -2.58806e+05 6.42855e+02 -1.44255e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58394e+04 -8.84154e+04 9.32627e+05 2.98885e+02 -3.34421e+01 Constr. rmsd 3.15837e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26795999 vol min/aver 0.324! load imb.: force 10.9% pme mesh/force 1.059 Step Time 26796000 53592.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42712e+03 2.41275e+04 1.77699e+04 1.56487e+02 3.46331e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64628e+04 -3.06167e+03 -2.59169e+05 6.75652e+02 -1.45147e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58068e+04 -8.93407e+04 9.32845e+05 2.98710e+02 -4.31433e+02 Constr. rmsd 2.98181e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26796999 vol min/aver 0.294! load imb.: force 10.4% pme mesh/force 1.088 Step Time 26797000 53594.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53520e+03 2.46233e+04 1.78092e+04 1.95124e+02 3.36967e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61623e+04 -2.73369e+03 -2.58650e+05 6.34722e+02 -1.44054e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51637e+04 -8.88907e+04 9.32889e+05 2.95268e+02 -3.48316e+02 Constr. rmsd 2.91046e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26797999 vol min/aver 0.310! load imb.: force 10.1% pme mesh/force 1.089 Step Time 26798000 53596.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52308e+03 2.43463e+04 1.79100e+04 1.85362e+02 3.50093e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62446e+04 -2.03663e+03 -2.59286e+05 6.18721e+02 -1.43994e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58314e+04 -8.81626e+04 9.32870e+05 2.98842e+02 8.19025e+01 Constr. rmsd 3.10621e-06 DD step 26798999 vol min/aver 0.309 load imb.: force 11.3% pme mesh/force 1.055 Step Time 26799000 53598.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55231e+03 2.43774e+04 1.80019e+04 1.72267e+02 3.31031e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62688e+04 -2.53841e+03 -2.58536e+05 6.82374e+02 -1.43709e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52581e+04 -8.84505e+04 9.32931e+05 2.95773e+02 -2.43030e+02 Constr. rmsd 2.93704e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 26799999 vol min/aver 0.333! load imb.: force 9.3% pme mesh/force 1.080 Step Time 26800000 53600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42931e+03 2.40250e+04 1.79608e+04 2.02043e+02 3.36914e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60832e+04 -1.59906e+03 -2.59970e+05 5.83835e+02 -1.44915e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55881e+04 -8.93272e+04 9.33031e+05 2.97540e+02 6.05029e+02 Constr. rmsd 3.06220e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 26800999 vol min/aver 0.326! load imb.: force 11.6% pme mesh/force 1.055 Step Time 26801000 53602.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46922e+03 2.41129e+04 1.80082e+04 2.00075e+02 3.46644e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61824e+04 -3.10077e+03 -2.58307e+05 6.09147e+02 -1.44360e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54309e+04 -8.89288e+04 9.33091e+05 2.96698e+02 -7.14171e+02 Constr. rmsd 3.04103e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 26801999 vol min/aver 0.323! load imb.: force 12.1% pme mesh/force 1.050 Step Time 26802000 53604.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45024e+03 2.41530e+04 1.80584e+04 1.96442e+02 3.43732e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63289e+04 -2.41837e+03 -2.59248e+05 6.51050e+02 -1.44391e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52647e+04 -8.91260e+04 9.33129e+05 2.95808e+02 3.91502e+02 Constr. rmsd 3.01356e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 26802999 vol min/aver 0.311! load imb.: force 12.5% pme mesh/force 1.045 Step Time 26803000 53606.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57816e+03 2.43385e+04 1.79704e+04 1.71667e+02 3.38860e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62686e+04 -2.24296e+03 -2.60269e+05 6.11723e+02 -1.45184e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46970e+04 -9.04873e+04 9.33364e+05 2.92770e+02 -5.37956e+02 Constr. rmsd 2.87636e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26803999 vol min/aver 0.308! load imb.: force 8.9% pme mesh/force 1.101 Step Time 26804000 53608.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58877e+03 2.42902e+04 1.79755e+04 2.08928e+02 3.47360e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63326e+04 -2.10085e+03 -2.60100e+05 5.70867e+02 -1.44760e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45315e+04 -9.02290e+04 9.33329e+05 2.91884e+02 -3.26033e+02 Constr. rmsd 2.92080e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26804999 vol min/aver 0.319! load imb.: force 10.4% pme mesh/force 1.074 Step Time 26805000 53610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53152e+03 2.42436e+04 1.79902e+04 2.17993e+02 3.48101e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62593e+04 -2.43235e+03 -2.59037e+05 6.15560e+02 -1.44130e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50175e+04 -8.91128e+04 9.33385e+05 2.94486e+02 -6.45494e+01 Constr. rmsd 2.89827e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26805999 vol min/aver 0.352! load imb.: force 10.9% pme mesh/force 1.059 Step Time 26806000 53612.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52041e+03 2.43501e+04 1.79593e+04 2.23818e+02 3.45761e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66052e+04 -1.92827e+03 -2.60026e+05 6.24026e+02 -1.44214e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48814e+04 -8.93325e+04 9.33517e+05 2.93757e+02 3.68141e+02 Constr. rmsd 3.00127e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26806999 vol min/aver 0.342! load imb.: force 10.8% pme mesh/force 1.099 Step Time 26807000 53614.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61483e+03 2.42606e+04 1.77860e+04 2.05107e+02 3.48806e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63763e+04 -2.14957e+03 -2.60278e+05 6.10019e+02 -1.45087e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55152e+04 -8.95718e+04 9.33529e+05 2.97149e+02 -1.45090e+02 Constr. rmsd 3.06236e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26807999 vol min/aver 0.345! load imb.: force 9.9% pme mesh/force 1.076 Step Time 26808000 53616.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51791e+03 2.43090e+04 1.80102e+04 1.79851e+02 3.41493e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63352e+04 -2.14962e+03 -2.60192e+05 6.21635e+02 -1.44953e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42738e+04 -9.06789e+04 9.33442e+05 2.90505e+02 -4.14358e+02 Constr. rmsd 2.97712e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 26808999 vol min/aver 0.344! load imb.: force 14.1% pme mesh/force 1.053 Step Time 26809000 53618.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55988e+03 2.42395e+04 1.80594e+04 1.90347e+02 3.49157e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62921e+04 -2.45565e+03 -2.59941e+05 5.73119e+02 -1.44991e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48716e+04 -9.01193e+04 9.33640e+05 2.93705e+02 5.92633e+01 Constr. rmsd 2.95619e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26809999 vol min/aver 0.359! load imb.: force 11.0% pme mesh/force 1.139 Step Time 26810000 53620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47080e+03 2.45502e+04 1.80089e+04 1.89765e+02 3.51707e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62240e+04 -2.02524e+03 -2.60218e+05 6.29577e+02 -1.44653e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47703e+04 -8.98828e+04 9.33510e+05 2.93162e+02 1.19354e+02 Constr. rmsd 2.95942e-06 DD step 26810999 vol min/aver 0.337 load imb.: force 10.7% pme mesh/force 1.062 Step Time 26811000 53622.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71044e+03 2.45248e+04 1.77321e+04 1.94279e+02 3.33586e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62585e+04 -2.00687e+03 -2.59928e+05 6.26141e+02 -1.44553e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43414e+04 -9.02116e+04 9.33465e+05 2.90866e+02 -1.02278e+02 Constr. rmsd 2.89918e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26811999 vol min/aver 0.366! load imb.: force 8.6% pme mesh/force 1.096 Step Time 26812000 53624.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56348e+03 2.40425e+04 1.80052e+04 1.88851e+02 3.46175e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62706e+04 -2.01448e+03 -2.60342e+05 6.32042e+02 -1.45192e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54718e+04 -8.97199e+04 9.33576e+05 2.96917e+02 -1.96398e+02 Constr. rmsd 3.06088e-06 DD step 26812999 vol min/aver 0.350 load imb.: force 9.5% pme mesh/force 1.092 Step Time 26813000 53626.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46551e+03 2.45345e+04 1.79552e+04 2.19085e+02 3.38764e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61803e+04 -2.30334e+03 -2.59184e+05 5.90790e+02 -1.44154e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51670e+04 -8.89873e+04 9.33650e+05 2.95286e+02 -2.75942e+02 Constr. rmsd 3.08564e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26813999 vol min/aver 0.348! load imb.: force 12.8% pme mesh/force 1.136 Step Time 26814000 53628.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54109e+03 2.43860e+04 1.79404e+04 1.69554e+02 3.49070e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66417e+04 -1.38660e+03 -2.60971e+05 6.46406e+02 -1.44542e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47254e+04 -8.98165e+04 9.33623e+05 2.92922e+02 4.16326e+02 Constr. rmsd 2.83959e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26814999 vol min/aver 0.367! load imb.: force 9.2% pme mesh/force 1.086 Step Time 26815000 53630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44442e+03 2.41854e+04 1.79245e+04 2.19423e+02 3.44328e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63506e+04 -1.92799e+03 -2.59659e+05 6.15258e+02 -1.44404e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51364e+04 -8.92677e+04 9.33699e+05 2.95121e+02 -1.47943e+02 Constr. rmsd 2.93386e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 26815999 vol min/aver 0.367! load imb.: force 11.9% pme mesh/force 1.109 Step Time 26816000 53632.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51255e+03 2.43321e+04 1.76790e+04 1.56753e+02 3.45947e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63005e+04 -9.67592e+02 -2.61028e+05 6.05590e+02 -1.44950e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48074e+04 -9.01425e+04 9.33853e+05 2.93361e+02 4.73626e+02 Constr. rmsd 2.99492e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 26816999 vol min/aver 0.371! load imb.: force 14.9% pme mesh/force 1.050 Step Time 26817000 53634.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54141e+03 2.41946e+04 1.77805e+04 1.93205e+02 3.37709e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63135e+04 -2.30080e+03 -2.59131e+05 6.09682e+02 -1.44422e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52642e+04 -8.91574e+04 9.33727e+05 2.95806e+02 2.02045e+02 Constr. rmsd 2.99543e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26817999 vol min/aver 0.349! load imb.: force 9.1% pme mesh/force 1.105 Step Time 26818000 53636.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45194e+03 2.45457e+04 1.78879e+04 2.03353e+02 3.55063e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62566e+04 -2.40661e+03 -2.59216e+05 6.23566e+02 -1.44103e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51335e+04 -8.89694e+04 9.33740e+05 2.95106e+02 3.92036e+02 Constr. rmsd 2.99970e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26818999 vol min/aver 0.363! load imb.: force 11.2% pme mesh/force 1.105 Step Time 26819000 53638.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57325e+03 2.44396e+04 1.77547e+04 1.63014e+02 3.46583e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64374e+04 -1.47683e+03 -2.59983e+05 5.89432e+02 -1.44037e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54785e+04 -8.85586e+04 9.33806e+05 2.96953e+02 1.28403e+00 Constr. rmsd 3.01550e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 26819999 vol min/aver 0.341! load imb.: force 10.3% pme mesh/force 1.105 Step Time 26820000 53640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52156e+03 2.39843e+04 1.78698e+04 1.93434e+02 3.43585e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61490e+04 -1.66875e+03 -2.59491e+05 6.25666e+02 -1.44380e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54768e+04 -8.89036e+04 9.33828e+05 2.96944e+02 4.28128e+02 Constr. rmsd 3.02861e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26820999 vol min/aver 0.322! load imb.: force 12.1% pme mesh/force 1.065 Step Time 26821000 53642.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52775e+03 2.46428e+04 1.78733e+04 1.88176e+02 3.43699e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59372e+04 -2.15625e+03 -2.58078e+05 6.41680e+02 -1.42986e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56396e+04 -8.73463e+04 9.33789e+05 2.97815e+02 -3.18180e+02 Constr. rmsd 3.05774e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26821999 vol min/aver 0.348! load imb.: force 11.4% pme mesh/force 1.076 Step Time 26822000 53644.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59408e+03 2.43250e+04 1.80876e+04 1.85129e+02 3.34713e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60362e+04 -3.02515e+03 -2.57783e+05 6.53541e+02 -1.43579e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52033e+04 -8.83762e+04 9.33699e+05 2.95480e+02 -9.89088e+02 Constr. rmsd 3.02985e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26822999 vol min/aver 0.358! load imb.: force 13.5% pme mesh/force 1.088 Step Time 26823000 53646.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43268e+03 2.39427e+04 1.81070e+04 2.15160e+02 3.44308e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60228e+04 -2.04563e+03 -2.58886e+05 6.10836e+02 -1.44157e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55104e+04 -8.86469e+04 9.33866e+05 2.97124e+02 1.15079e+02 Constr. rmsd 3.09793e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 26823999 vol min/aver 0.351! load imb.: force 10.7% pme mesh/force 1.100 Step Time 26824000 53648.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27446e+03 2.44437e+04 1.80918e+04 1.71666e+02 3.46348e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61460e+04 -1.89563e+03 -2.59484e+05 6.25914e+02 -1.44163e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53726e+04 -8.87901e+04 9.33902e+05 2.96386e+02 1.33877e+02 Constr. rmsd 3.08055e-06 DD step 26824999 vol min/aver 0.364 load imb.: force 11.3% pme mesh/force 1.066 Step Time 26825000 53650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35804e+03 2.43445e+04 1.77808e+04 2.13663e+02 3.36505e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59661e+04 -2.00889e+03 -2.59354e+05 6.10927e+02 -1.44724e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56389e+04 -8.90850e+04 9.33838e+05 2.97811e+02 2.69033e+02 Constr. rmsd 3.09110e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26825999 vol min/aver 0.353! load imb.: force 13.5% pme mesh/force 1.061 Step Time 26826000 53652.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61300e+03 2.43513e+04 1.79787e+04 1.73392e+02 3.44937e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62006e+04 -2.39338e+03 -2.58445e+05 6.43926e+02 -1.43428e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60351e+04 -8.73926e+04 9.33875e+05 2.99932e+02 -4.27591e+02 Constr. rmsd 3.02670e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 26826999 vol min/aver 0.341! load imb.: force 10.7% pme mesh/force 1.066 Step Time 26827000 53654.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37670e+03 2.46075e+04 1.78576e+04 2.03578e+02 3.38000e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60669e+04 -1.76278e+03 -2.59305e+05 6.46106e+02 -1.43930e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54751e+04 -8.84546e+04 9.33916e+05 2.96934e+02 4.51473e+02 Constr. rmsd 2.87481e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 26827999 vol min/aver 0.334! load imb.: force 12.4% pme mesh/force 1.087 Step Time 26828000 53656.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46045e+03 2.41745e+04 1.79779e+04 1.64771e+02 3.41104e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58695e+04 -1.92286e+03 -2.58987e+05 6.41287e+02 -1.44210e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53642e+04 -8.88462e+04 9.34058e+05 2.96341e+02 7.09430e+01 Constr. rmsd 3.08333e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26828999 vol min/aver 0.326! load imb.: force 11.4% pme mesh/force 1.099 Step Time 26829000 53658.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40320e+03 2.45848e+04 1.79871e+04 1.67338e+02 3.38573e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62190e+04 -2.33499e+03 -2.58662e+05 6.33988e+02 -1.43616e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54512e+04 -8.81648e+04 9.34108e+05 2.96807e+02 2.60488e+02 Constr. rmsd 3.11249e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26829999 vol min/aver 0.332! load imb.: force 10.9% pme mesh/force 1.081 Step Time 26830000 53660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32523e+03 2.41350e+04 1.77379e+04 1.45611e+02 3.39725e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60113e+04 -2.18176e+03 -2.59143e+05 6.32378e+02 -1.44940e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54791e+04 -8.94609e+04 9.34197e+05 2.96956e+02 1.79159e+02 Constr. rmsd 2.93931e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26830999 vol min/aver 0.357! load imb.: force 10.5% pme mesh/force 1.084 Step Time 26831000 53662.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40081e+03 2.43821e+04 1.78473e+04 1.88472e+02 3.42784e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61815e+04 -2.17776e+03 -2.59556e+05 6.13982e+02 -1.44692e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54357e+04 -8.92561e+04 9.34391e+05 2.96724e+02 -1.91172e+01 Constr. rmsd 3.02860e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26831999 vol min/aver 0.364! load imb.: force 9.9% pme mesh/force 1.090 Step Time 26832000 53664.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45003e+03 2.40246e+04 1.78665e+04 1.77942e+02 3.49638e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63022e+04 -2.42314e+03 -2.59162e+05 6.31791e+02 -1.44636e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.40649e+04 -9.05710e+04 9.34333e+05 2.89386e+02 1.64871e+01 Constr. rmsd 3.03371e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 26832999 vol min/aver 0.339! load imb.: force 11.7% pme mesh/force 1.074 Step Time 26833000 53666.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41723e+03 2.40897e+04 1.80086e+04 1.67634e+02 3.47318e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64025e+04 -1.65408e+03 -2.60422e+05 6.03786e+02 -1.44914e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42470e+04 -9.06665e+04 9.34310e+05 2.90361e+02 -3.91959e+01 Constr. rmsd 2.87649e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26833999 vol min/aver 0.379! load imb.: force 10.0% pme mesh/force 1.097 Step Time 26834000 53668.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67837e+03 2.44665e+04 1.78011e+04 1.72671e+02 3.48394e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64695e+04 -2.26550e+03 -2.60503e+05 5.99579e+02 -1.45097e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.40399e+04 -9.10570e+04 9.34352e+05 2.89253e+02 -9.98943e+01 Constr. rmsd 2.97444e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 26834999 vol min/aver 0.355! load imb.: force 10.6% pme mesh/force 1.085 Step Time 26835000 53670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40232e+03 2.39128e+04 1.79902e+04 1.71848e+02 3.41446e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61997e+04 -2.06572e+03 -2.59754e+05 6.20551e+02 -1.45108e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51669e+04 -8.99406e+04 9.34423e+05 2.95285e+02 3.00971e+02 Constr. rmsd 2.91393e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26835999 vol min/aver 0.354! load imb.: force 14.1% pme mesh/force 1.061 Step Time 26836000 53672.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57707e+03 2.38154e+04 1.77758e+04 1.82461e+02 3.44023e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63887e+04 -2.22671e+03 -2.60167e+05 6.08851e+02 -1.45605e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44570e+04 -9.11479e+04 9.34610e+05 2.91485e+02 -3.83949e+02 Constr. rmsd 3.02313e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 26836999 vol min/aver 0.358! load imb.: force 9.8% pme mesh/force 1.125 Step Time 26837000 53674.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52868e+03 2.38885e+04 1.79088e+04 1.65593e+02 3.43750e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61515e+04 -1.93957e+03 -2.59502e+05 6.19920e+02 -1.44741e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53206e+04 -8.94200e+04 9.34639e+05 2.96108e+02 2.35837e+02 Constr. rmsd 2.95287e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 26837999 vol min/aver 0.342! load imb.: force 10.6% pme mesh/force 1.085 Step Time 26838000 53676.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38693e+03 2.43763e+04 1.79841e+04 1.87010e+02 3.42068e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62050e+04 -2.17245e+03 -2.59101e+05 6.32142e+02 -1.44082e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51110e+04 -8.89708e+04 9.34701e+05 2.94986e+02 4.78684e+02 Constr. rmsd 2.97142e-06 DD step 26838999 vol min/aver 0.361 load imb.: force 10.6% pme mesh/force 1.080 Step Time 26839000 53678.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44236e+03 2.40690e+04 1.78251e+04 1.58973e+02 3.43722e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60941e+04 -1.72710e+03 -2.60557e+05 6.08387e+02 -1.45649e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51237e+04 -9.05249e+04 9.34636e+05 2.95054e+02 -2.06635e+02 Constr. rmsd 3.00051e-06 DD step 26839999 vol min/aver 0.364 load imb.: force 9.3% pme mesh/force 1.094 Step Time 26840000 53680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45946e+03 2.42809e+04 1.76840e+04 1.93541e+02 3.26921e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60598e+04 -2.06104e+03 -2.59720e+05 5.73491e+02 -1.45260e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50215e+04 -9.02388e+04 9.34578e+05 2.94507e+02 1.49004e+01 Constr. rmsd 2.99646e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26840999 vol min/aver 0.331! load imb.: force 11.8% pme mesh/force 1.024 Step Time 26841000 53682.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40952e+03 2.42469e+04 1.77949e+04 1.82501e+02 3.53115e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60690e+04 -2.33535e+03 -2.59485e+05 6.28544e+02 -1.44958e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52658e+04 -8.96924e+04 9.34664e+05 2.95814e+02 5.23419e+02 Constr. rmsd 2.93543e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26841999 vol min/aver 0.358! load imb.: force 9.4% pme mesh/force 1.093 Step Time 26842000 53684.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52643e+03 2.48986e+04 1.78191e+04 1.87128e+02 3.35110e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58699e+04 -3.04473e+03 -2.57590e+05 6.13485e+02 -1.43369e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55504e+04 -8.78191e+04 9.34637e+05 2.97338e+02 -4.28383e+02 Constr. rmsd 3.02837e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 26842999 vol min/aver 0.358! load imb.: force 9.9% pme mesh/force 1.068 Step Time 26843000 53686.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46217e+03 2.43918e+04 1.77471e+04 1.64503e+02 3.48296e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61397e+04 -2.21710e+03 -2.58998e+05 6.03251e+02 -1.44224e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51245e+04 -8.90996e+04 9.34666e+05 2.95058e+02 1.57756e+02 Constr. rmsd 3.12699e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 26843999 vol min/aver 0.358! load imb.: force 10.7% pme mesh/force 1.076 Step Time 26844000 53688.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54543e+03 2.45074e+04 1.77629e+04 1.89810e+02 3.41210e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59883e+04 -1.84566e+03 -2.59307e+05 6.39305e+02 -1.44107e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51598e+04 -8.89474e+04 9.34675e+05 2.95247e+02 -2.69793e+02 Constr. rmsd 2.99870e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 26844999 vol min/aver 0.362! load imb.: force 10.4% pme mesh/force 1.075 Step Time 26845000 53690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45615e+03 2.41352e+04 1.79048e+04 1.76879e+02 3.39383e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61503e+04 -2.43479e+03 -2.58225e+05 6.18746e+02 -1.43824e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57234e+04 -8.81004e+04 9.34688e+05 2.98264e+02 1.50325e+02 Constr. rmsd 2.96110e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 26845999 vol min/aver 0.363! load imb.: force 10.5% pme mesh/force 1.094 Step Time 26846000 53692.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45094e+03 2.40732e+04 1.76882e+04 1.88886e+02 3.37978e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60550e+04 -2.54081e+03 -2.58564e+05 6.04037e+02 -1.44664e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52229e+04 -8.94415e+04 9.34777e+05 2.95585e+02 -2.00936e+02 Constr. rmsd 3.06884e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 26846999 vol min/aver 0.365! load imb.: force 9.1% pme mesh/force 1.111 Step Time 26847000 53694.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46443e+03 2.43557e+04 1.76971e+04 2.25192e+02 3.37030e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62037e+04 -1.89350e+03 -2.59481e+05 6.33974e+02 -1.44424e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57198e+04 -8.87046e+04 9.35033e+05 2.98244e+02 3.12879e+02 Constr. rmsd 3.00034e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 26847999 vol min/aver 0.349! load imb.: force 14.4% pme mesh/force 1.082 Step Time 26848000 53696.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30010e+03 2.44321e+04 1.77228e+04 2.05449e+02 3.46008e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59548e+04 -2.39119e+03 -2.58561e+05 6.13694e+02 -1.44263e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58986e+04 -8.83648e+04 9.34879e+05 2.99201e+02 2.11273e+02 Constr. rmsd 3.00869e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26848999 vol min/aver 0.359! load imb.: force 13.5% pme mesh/force 1.078 Step Time 26849000 53698.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36492e+03 2.48729e+04 1.78773e+04 1.86519e+02 3.35040e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60255e+04 -2.45521e+03 -2.58621e+05 6.10022e+02 -1.43789e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49506e+04 -8.88385e+04 9.35077e+05 2.94127e+02 -1.76814e+02 Constr. rmsd 2.91125e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26849999 vol min/aver 0.360! load imb.: force 10.3% pme mesh/force 1.101 Step Time 26850000 53700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55255e+03 2.45277e+04 1.78794e+04 2.05373e+02 3.34193e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60191e+04 -2.45900e+03 -2.58639e+05 6.05204e+02 -1.43966e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53421e+04 -8.86242e+04 9.35021e+05 2.96223e+02 -1.25155e+02 Constr. rmsd 3.03171e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26850999 vol min/aver 0.361! load imb.: force 12.2% pme mesh/force 1.066 Step Time 26851000 53702.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71160e+03 2.46588e+04 1.75994e+04 1.73792e+02 3.37024e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60183e+04 -2.64099e+03 -2.58237e+05 6.53834e+02 -1.43692e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51410e+04 -8.85513e+04 9.34978e+05 2.95146e+02 -4.89113e+02 Constr. rmsd 2.81831e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26851999 vol min/aver 0.333! load imb.: force 9.2% pme mesh/force 1.107 Step Time 26852000 53704.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51302e+03 2.47810e+04 1.76981e+04 1.65845e+02 3.36770e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57577e+04 -1.96852e+03 -2.59349e+05 6.00965e+02 -1.44433e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59173e+04 -8.85155e+04 9.35108e+05 2.99302e+02 1.99881e+01 Constr. rmsd 2.94370e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26852999 vol min/aver 0.344! load imb.: force 13.3% pme mesh/force 1.059 Step Time 26853000 53706.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46003e+03 2.40567e+04 1.78744e+04 1.44374e+02 3.41184e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58300e+04 -2.01697e+03 -2.59020e+05 6.00324e+02 -1.44659e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50889e+04 -8.95700e+04 9.35074e+05 2.94868e+02 -4.13623e+02 Constr. rmsd 3.01640e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26853999 vol min/aver 0.367! load imb.: force 16.4% pme mesh/force 1.066 Step Time 26854000 53708.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47127e+03 2.48284e+04 1.77707e+04 1.60934e+02 3.39920e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57383e+04 -2.17852e+03 -2.59098e+05 5.80436e+02 -1.44327e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54190e+04 -8.89078e+04 9.35131e+05 2.96634e+02 -9.87945e+01 Constr. rmsd 3.16294e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26854999 vol min/aver 0.333! load imb.: force 12.6% pme mesh/force 1.070 Step Time 26855000 53710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43848e+03 2.41795e+04 1.78669e+04 1.91118e+02 3.52946e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61324e+04 -2.35587e+03 -2.58549e+05 6.21205e+02 -1.43946e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.68363e+04 -8.71094e+04 9.35199e+05 3.04221e+02 -2.33379e+02 Constr. rmsd 3.05998e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26855999 vol min/aver 0.342! load imb.: force 10.9% pme mesh/force 1.064 Step Time 26856000 53712.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49244e+03 2.41184e+04 1.79043e+04 2.04081e+02 3.47999e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59311e+04 -2.24338e+03 -2.59348e+05 5.94034e+02 -1.44867e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.66275e+04 -8.82397e+04 9.35290e+05 3.03103e+02 -8.32064e-01 Constr. rmsd 3.02820e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26856999 vol min/aver 0.316! load imb.: force 7.7% pme mesh/force 1.126 Step Time 26857000 53714.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39994e+03 2.41162e+04 1.79901e+04 1.90241e+02 3.52309e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59653e+04 -2.27592e+03 -2.58757e+05 5.79961e+02 -1.44268e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48518e+04 -8.94161e+04 9.35325e+05 2.93599e+02 6.55275e+02 Constr. rmsd 3.00924e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 26857999 vol min/aver 0.315! load imb.: force 10.1% pme mesh/force 1.089 Step Time 26858000 53716.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31990e+03 2.42149e+04 1.77171e+04 1.99151e+02 3.45432e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63031e+04 -2.47726e+03 -2.59567e+05 6.13608e+02 -1.45222e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46329e+04 -9.05894e+04 9.35325e+05 2.92427e+02 -1.68754e+02 Constr. rmsd 3.00869e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26858999 vol min/aver 0.321! load imb.: force 10.0% pme mesh/force 1.104 Step Time 26859000 53718.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34966e+03 2.42063e+04 1.78020e+04 1.62544e+02 3.41074e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63181e+04 -1.71173e+03 -2.60210e+05 5.84725e+02 -1.45088e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49680e+04 -9.01199e+04 9.35447e+05 2.94220e+02 2.39229e+02 Constr. rmsd 2.89882e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26859999 vol min/aver 0.335! load imb.: force 12.0% pme mesh/force 1.113 Step Time 26860000 53720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51016e+03 2.46691e+04 1.76441e+04 1.93736e+02 3.39327e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60786e+04 -2.65452e+03 -2.58885e+05 6.18753e+02 -1.44432e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52201e+04 -8.92118e+04 9.35389e+05 2.95569e+02 -4.56734e+02 Constr. rmsd 2.93493e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26860999 vol min/aver 0.319! load imb.: force 11.6% pme mesh/force 1.099 Step Time 26861000 53722.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49946e+03 2.43667e+04 1.77850e+04 1.48352e+02 3.42946e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63087e+04 -2.01244e+03 -2.59342e+05 6.38771e+02 -1.44178e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55642e+04 -8.86142e+04 9.35492e+05 2.97411e+02 4.16041e+02 Constr. rmsd 3.02040e-06 DD step 26861999 vol min/aver 0.325 load imb.: force 8.0% pme mesh/force 1.105 Step Time 26862000 53724.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48838e+03 2.42523e+04 1.77963e+04 1.73280e+02 3.46876e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62065e+04 -2.35179e+03 -2.59416e+05 6.41024e+02 -1.44742e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55905e+04 -8.91512e+04 9.35541e+05 2.97552e+02 -1.38344e+02 Constr. rmsd 2.94320e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 26862999 vol min/aver 0.346! load imb.: force 10.7% pme mesh/force 1.089 Step Time 26863000 53726.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61871e+03 2.41692e+04 1.78690e+04 1.91126e+02 3.41361e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62164e+04 -2.56258e+03 -2.59116e+05 6.43450e+02 -1.44557e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56251e+04 -8.89321e+04 9.35566e+05 2.97737e+02 -2.42083e+02 Constr. rmsd 3.05099e-06 DD step 26863999 vol min/aver 0.360 load imb.: force 8.8% pme mesh/force 1.095 Step Time 26864000 53728.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48918e+03 2.47779e+04 1.80098e+04 1.67752e+02 3.46058e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61858e+04 -2.13347e+03 -2.58529e+05 6.49024e+02 -1.42922e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60508e+04 -8.68716e+04 9.35732e+05 3.00016e+02 1.69145e+02 Constr. rmsd 2.99267e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26864999 vol min/aver 0.365! load imb.: force 11.1% pme mesh/force 1.107 Step Time 26865000 53730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58433e+03 2.45276e+04 1.77779e+04 2.12084e+02 3.45732e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62292e+04 -1.99898e+03 -2.58957e+05 6.33160e+02 -1.43534e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60499e+04 -8.74844e+04 9.35565e+05 3.00011e+02 3.10308e+02 Constr. rmsd 3.07567e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26865999 vol min/aver 0.339! load imb.: force 8.9% pme mesh/force 1.116 Step Time 26866000 53732.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67865e+03 2.45870e+04 1.78710e+04 2.24102e+02 3.49149e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60520e+04 -2.71074e+03 -2.58145e+05 6.06229e+02 -1.43345e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58648e+04 -8.74806e+04 9.35461e+05 2.99021e+02 -2.63826e+02 Constr. rmsd 3.04995e-06 DD step 26866999 vol min/aver 0.328 load imb.: force 9.9% pme mesh/force 1.103 Step Time 26867000 53734.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54421e+03 2.43176e+04 1.77829e+04 1.89915e+02 3.46022e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62899e+04 -1.43098e+03 -2.59569e+05 6.34668e+02 -1.43781e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57935e+04 -8.79874e+04 9.35435e+05 2.98639e+02 4.35201e+02 Constr. rmsd 3.00193e-06 DD step 26867999 vol min/aver 0.324 load imb.: force 9.6% pme mesh/force 1.132 Step Time 26868000 53736.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36596e+03 2.42887e+04 1.77768e+04 2.11748e+02 3.41798e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61342e+04 -1.29781e+03 -2.60235e+05 6.38359e+02 -1.44699e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51968e+04 -8.95020e+04 9.35550e+05 2.95445e+02 -7.16975e-01 Constr. rmsd 2.93997e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 26868999 vol min/aver 0.308! load imb.: force 10.1% pme mesh/force 1.122 Step Time 26869000 53738.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38332e+03 2.38903e+04 1.78120e+04 1.61200e+02 3.51340e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62957e+04 -1.15946e+03 -2.60380e+05 5.98526e+02 -1.44885e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49261e+04 -8.99586e+04 9.35659e+05 2.93996e+02 6.68549e+02 Constr. rmsd 3.04639e-06 DD step 26869999 vol min/aver 0.312 load imb.: force 11.2% pme mesh/force 1.114 Step Time 26870000 53740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41881e+03 2.42048e+04 1.78268e+04 2.09364e+02 3.39511e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60750e+04 -1.75218e+03 -2.59690e+05 6.44896e+02 -1.44668e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50801e+04 -8.95877e+04 9.35642e+05 2.94820e+02 3.48008e+02 Constr. rmsd 2.98326e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 26870999 vol min/aver 0.319! load imb.: force 12.0% pme mesh/force 1.123 Step Time 26871000 53742.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40899e+03 2.43511e+04 1.80019e+04 1.65041e+02 3.43147e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59995e+04 -1.48341e+03 -2.60012e+05 6.05173e+02 -1.44533e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45134e+04 -9.00193e+04 9.35766e+05 2.91787e+02 -2.21178e+01 Constr. rmsd 2.93941e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 26871999 vol min/aver 0.329! load imb.: force 9.8% pme mesh/force 1.094 Step Time 26872000 53744.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49362e+03 2.43831e+04 1.77919e+04 1.70409e+02 3.42770e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58529e+04 -1.89213e+03 -2.59158e+05 5.95898e+02 -1.44334e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43337e+04 -9.00005e+04 9.35898e+05 2.90825e+02 6.00458e+02 Constr. rmsd 2.93872e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26872999 vol min/aver 0.326! load imb.: force 10.0% pme mesh/force 1.122 Step Time 26873000 53746.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47927e+03 2.41019e+04 1.79391e+04 1.91609e+02 3.27127e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57959e+04 -1.59574e+03 -2.59976e+05 6.10292e+02 -1.45183e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48359e+04 -9.03469e+04 9.35810e+05 2.93513e+02 1.29890e+02 Constr. rmsd 2.85274e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 26873999 vol min/aver 0.347! load imb.: force 10.9% pme mesh/force 1.080 Step Time 26874000 53748.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40699e+03 2.43190e+04 1.78203e+04 1.54468e+02 3.46925e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58476e+04 -2.66662e+03 -2.58734e+05 6.38619e+02 -1.44744e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47233e+04 -9.00207e+04 9.35807e+05 2.92911e+02 -3.39716e+02 Constr. rmsd 2.97918e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26874999 vol min/aver 0.350! load imb.: force 10.7% pme mesh/force 1.069 Step Time 26875000 53750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52804e+03 2.42268e+04 1.77575e+04 1.61525e+02 3.50593e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59682e+04 -1.91875e+03 -2.59697e+05 5.91988e+02 -1.44875e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49188e+04 -8.99566e+04 9.35982e+05 2.93957e+02 7.30486e+02 Constr. rmsd 2.95595e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 26875999 vol min/aver 0.353! load imb.: force 12.5% pme mesh/force 1.085 Step Time 26876000 53752.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60306e+03 2.42459e+04 1.78322e+04 2.13462e+02 3.41671e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56290e+04 -2.41709e+03 -2.58910e+05 6.20943e+02 -1.44766e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52396e+04 -8.95264e+04 9.36077e+05 2.95674e+02 4.13676e+02 Constr. rmsd 2.95529e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 26876999 vol min/aver 0.350! load imb.: force 10.4% pme mesh/force 1.088 Step Time 26877000 53754.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59304e+03 2.40822e+04 1.78546e+04 2.01560e+02 3.45011e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58611e+04 -1.97145e+03 -2.59367e+05 6.36917e+02 -1.44659e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51019e+04 -8.95574e+04 9.36014e+05 2.94937e+02 1.44433e+01 Constr. rmsd 2.95234e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 26877999 vol min/aver 0.369! load imb.: force 10.9% pme mesh/force 1.092 Step Time 26878000 53756.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66890e+03 2.39683e+04 1.79743e+04 1.36401e+02 3.58927e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59079e+04 -2.51675e+03 -2.57969e+05 6.29726e+02 -1.43610e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55978e+04 -8.80127e+04 9.35978e+05 2.97592e+02 3.03488e+02 Constr. rmsd 2.97545e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 26878999 vol min/aver 0.365! load imb.: force 11.4% pme mesh/force 1.113 Step Time 26879000 53758.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45761e+03 2.46271e+04 1.80143e+04 2.21945e+02 3.40779e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59151e+04 -1.80114e+03 -2.59390e+05 5.94108e+02 -1.43953e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55698e+04 -8.83831e+04 9.35993e+05 2.97442e+02 1.28312e+02 Constr. rmsd 3.01284e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 26879999 vol min/aver 0.375! load imb.: force 10.4% pme mesh/force 1.091 Step Time 26880000 53760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49830e+03 2.44349e+04 1.78297e+04 1.98728e+02 3.57701e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61124e+04 -2.42700e+03 -2.58771e+05 6.16359e+02 -1.43931e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59307e+04 -8.80002e+04 9.35933e+05 2.99373e+02 4.83680e+02 Constr. rmsd 3.06861e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 26880999 vol min/aver 0.349! load imb.: force 9.8% pme mesh/force 1.094 Step Time 26881000 53762.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53127e+03 2.45055e+04 1.79000e+04 1.62188e+02 3.41588e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58482e+04 -2.35658e+03 -2.58731e+05 6.26670e+02 -1.44098e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51440e+04 -8.89543e+04 9.36102e+05 2.95163e+02 -1.94487e+02 Constr. rmsd 2.96030e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 26881999 vol min/aver 0.337! load imb.: force 10.5% pme mesh/force 1.094 Step Time 26882000 53764.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51074e+03 2.40169e+04 1.79089e+04 1.72521e+02 3.48396e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61332e+04 -1.94518e+03 -2.59136e+05 6.24270e+02 -1.44231e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50110e+04 -8.92195e+04 9.36042e+05 2.94451e+02 8.11345e+02 Constr. rmsd 2.97869e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 26882999 vol min/aver 0.332! load imb.: force 11.2% pme mesh/force 1.077 Step Time 26883000 53766.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58597e+03 2.43462e+04 1.79190e+04 1.81046e+02 3.43996e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59850e+04 -2.02238e+03 -2.59029e+05 5.92454e+02 -1.44001e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49452e+04 -8.90563e+04 9.36240e+05 2.94098e+02 2.05974e+01 Constr. rmsd 3.07201e-06 DD step 26883999 vol min/aver 0.343 load imb.: force 13.2% pme mesh/force 1.053 Step Time 26884000 53768.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50621e+03 2.41947e+04 1.78802e+04 2.03900e+02 3.45612e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59837e+04 -1.59341e+03 -2.59297e+05 6.32870e+02 -1.44033e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46767e+04 -8.93562e+04 9.36102e+05 2.92661e+02 3.84465e+02 Constr. rmsd 3.01666e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 26884999 vol min/aver 0.331! load imb.: force 9.7% pme mesh/force 1.110 Step Time 26885000 53770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48665e+03 2.42602e+04 1.78905e+04 1.83591e+02 3.41719e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60392e+04 -2.11006e+03 -2.59209e+05 6.22611e+02 -1.44419e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57796e+04 -8.86390e+04 9.36004e+05 2.98565e+02 -1.90312e+02 Constr. rmsd 3.02520e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 26885999 vol min/aver 0.334! load imb.: force 9.1% pme mesh/force 1.085 Step Time 26886000 53772.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51484e+03 2.40419e+04 1.77580e+04 2.09537e+02 3.49055e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59936e+04 -2.10973e+03 -2.59209e+05 6.11594e+02 -1.44698e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53035e+04 -8.93949e+04 9.35977e+05 2.96016e+02 -8.48628e+01 Constr. rmsd 2.96580e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 26886999 vol min/aver 0.354! load imb.: force 9.1% pme mesh/force 1.101 Step Time 26887000 53774.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52176e+03 2.42277e+04 1.77158e+04 2.30314e+02 3.44612e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61077e+04 -1.62073e+03 -2.59846e+05 6.46717e+02 -1.44570e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48542e+04 -8.97163e+04 9.36056e+05 2.93611e+02 1.12847e+02 Constr. rmsd 2.94601e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 26887999 vol min/aver 0.336! load imb.: force 7.6% pme mesh/force 1.093 Step Time 26888000 53776.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52361e+03 2.42725e+04 1.78073e+04 1.98778e+02 3.49441e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61603e+04 -1.72762e+03 -2.59545e+05 6.42307e+02 -1.44173e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58750e+04 -8.82980e+04 9.36058e+05 2.99075e+02 2.33087e+02 Constr. rmsd 3.03048e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 26888999 vol min/aver 0.357! load imb.: force 7.9% pme mesh/force 1.088 Step Time 26889000 53778.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54238e+03 2.43018e+04 1.78127e+04 1.79581e+02 3.46853e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61310e+04 -2.20582e+03 -2.59022e+05 6.58926e+02 -1.44133e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52578e+04 -8.88748e+04 9.36165e+05 2.95771e+02 2.47527e+02 Constr. rmsd 2.98837e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 26889999 vol min/aver 0.340! load imb.: force 11.3% pme mesh/force 1.113 Step Time 26890000 53780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51744e+03 2.41512e+04 1.79608e+04 1.73367e+02 3.50654e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60411e+04 -2.11555e+03 -2.58643e+05 5.91732e+02 -1.43816e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62169e+04 -8.75993e+04 9.36155e+05 3.00905e+02 1.36098e+02 Constr. rmsd 3.04730e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 26890999 vol min/aver 0.361! load imb.: force 9.8% pme mesh/force 1.110 Step Time 26891000 53782.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63268e+03 2.44366e+04 1.79996e+04 1.47338e+02 3.38090e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61172e+04 -1.88364e+03 -2.58870e+05 5.89050e+02 -1.43451e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58552e+04 -8.75954e+04 9.36270e+05 2.98969e+02 -1.91218e+02 Constr. rmsd 3.10138e-06 DD step 26891999 vol min/aver 0.352 load imb.: force 10.4% pme mesh/force 1.096 Step Time 26892000 53784.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67169e+03 2.43618e+04 1.79519e+04 1.65591e+02 3.37045e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56851e+04 -3.01110e+03 -2.57865e+05 6.12789e+02 -1.44057e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52562e+04 -8.88009e+04 9.36343e+05 2.95763e+02 -3.99521e+02 Constr. rmsd 2.93406e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 26892999 vol min/aver 0.334! load imb.: force 11.3% pme mesh/force 1.068 Step Time 26893000 53786.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47595e+03 2.39148e+04 1.77804e+04 1.90325e+02 3.43881e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60186e+04 -2.11815e+03 -2.59554e+05 6.19997e+02 -1.45233e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54751e+04 -8.97578e+04 9.36385e+05 2.96934e+02 1.54661e+01 Constr. rmsd 3.06445e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 26893999 vol min/aver 0.359! load imb.: force 11.4% pme mesh/force 1.104 Step Time 26894000 53788.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.73398e+03 2.49454e+04 1.78209e+04 1.73477e+02 3.41731e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60265e+04 -2.45953e+03 -2.58503e+05 6.14730e+02 -1.43230e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51127e+04 -8.81172e+04 9.36559e+05 2.94995e+02 8.67356e+01 Constr. rmsd 3.02020e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 26894999 vol min/aver 0.357! load imb.: force 7.8% pme mesh/force 1.083 Step Time 26895000 53790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44362e+03 2.42350e+04 1.79692e+04 1.90118e+02 3.50398e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60817e+04 -2.10717e+03 -2.58503e+05 6.38023e+02 -1.43549e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59376e+04 -8.76111e+04 9.36646e+05 2.99410e+02 1.77445e+02 Constr. rmsd 3.01939e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 26895999 vol min/aver 0.347! load imb.: force 11.6% pme mesh/force 1.079 Step Time 26896000 53792.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37310e+03 2.49915e+04 1.80417e+04 1.71121e+02 3.34343e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56681e+04 -2.04415e+03 -2.58417e+05 6.19068e+02 -1.43253e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53918e+04 -8.78612e+04 9.36620e+05 2.96489e+02 -2.24217e+02 Constr. rmsd 3.04326e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 26896999 vol min/aver 0.361! load imb.: force 11.6% pme mesh/force 1.072 Step Time 26897000 53794.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54981e+03 2.45108e+04 1.77807e+04 1.78129e+02 3.43103e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58714e+04 -2.24951e+03 -2.58490e+05 5.96059e+02 -1.43821e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57145e+04 -8.81067e+04 9.36641e+05 2.98216e+02 2.99540e+02 Constr. rmsd 3.03716e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 26897999 vol min/aver 0.340! load imb.: force 11.5% pme mesh/force 1.111 Step Time 26898000 53796.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54668e+03 2.45606e+04 1.77038e+04 2.16755e+02 3.44096e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61354e+04 -1.53034e+03 -2.59606e+05 6.25422e+02 -1.43907e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54463e+04 -8.84606e+04 9.36674e+05 2.96780e+02 1.50424e+02 Constr. rmsd 2.94594e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 26898999 vol min/aver 0.335! load imb.: force 10.8% pme mesh/force 1.073 Step Time 26899000 53798.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55918e+03 2.42535e+04 1.78439e+04 1.68765e+02 3.51742e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60891e+04 -2.27283e+03 -2.58524e+05 6.18966e+02 -1.43746e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54909e+04 -8.82549e+04 9.36770e+05 2.97019e+02 5.32887e+01 Constr. rmsd 3.01918e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 26899999 vol min/aver 0.341! load imb.: force 8.9% pme mesh/force 1.073 Step Time 26900000 53800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43225e+03 2.40260e+04 1.79023e+04 1.85553e+02 3.49795e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60149e+04 -2.32019e+03 -2.58990e+05 6.16474e+02 -1.44634e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45220e+04 -9.01123e+04 9.36926e+05 2.91833e+02 2.00420e+02 Constr. rmsd 2.98584e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 26900999 vol min/aver 0.327! load imb.: force 11.4% pme mesh/force 1.059 Step Time 26901000 53802.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48389e+03 2.40394e+04 1.78209e+04 1.95091e+02 3.33373e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61641e+04 -1.95296e+03 -2.59901e+05 6.14959e+02 -1.45201e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.40371e+04 -9.11643e+04 9.36888e+05 2.89238e+02 -3.08812e+02 Constr. rmsd 3.03532e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 26901999 vol min/aver 0.325! load imb.: force 8.6% pme mesh/force 1.105 Step Time 26902000 53804.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28165e+03 2.40136e+04 1.79484e+04 1.84154e+02 3.43312e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60639e+04 -2.23196e+03 -2.59544e+05 5.99947e+02 -1.45251e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44383e+04 -9.08131e+04 9.36920e+05 2.91385e+02 9.54083e+01 Constr. rmsd 2.94347e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 26902999 vol min/aver 0.327! load imb.: force 10.8% pme mesh/force 1.079 Step Time 26903000 53806.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49225e+03 2.40449e+04 1.77609e+04 1.92864e+02 3.38779e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61077e+04 -1.95409e+03 -2.59344e+05 6.08980e+02 -1.44703e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44871e+04 -9.02160e+04 9.36948e+05 2.91646e+02 -7.18649e+02 Constr. rmsd 2.94580e-06 DD step 26903999 vol min/aver 0.332 load imb.: force 9.0% pme mesh/force 1.109 Step Time 26904000 53808.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39944e+03 2.40986e+04 1.78317e+04 1.78473e+02 3.48559e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62252e+04 -1.89162e+03 -2.59402e+05 6.20267e+02 -1.44454e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50708e+04 -8.93834e+04 9.36846e+05 2.94771e+02 3.12399e+02 Constr. rmsd 3.18113e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26904999 vol min/aver 0.304! load imb.: force 13.0% pme mesh/force 1.074 Step Time 26905000 53810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56336e+03 2.44177e+04 1.79044e+04 1.93280e+02 3.29881e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61539e+04 -2.16520e+03 -2.58756e+05 6.09334e+02 -1.43781e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50633e+04 -8.87173e+04 9.36894e+05 2.94730e+02 -3.20210e+02 Constr. rmsd 2.95899e-06 DD step 26905999 vol min/aver 0.296 load imb.: force 11.7% pme mesh/force 1.113 Step Time 26906000 53812.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47868e+03 2.39301e+04 1.80985e+04 1.94214e+02 3.41386e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60566e+04 -1.55890e+03 -2.59962e+05 6.24760e+02 -1.44724e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58059e+04 -8.89182e+04 9.36986e+05 2.98705e+02 4.94016e+02 Constr. rmsd 3.04186e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 26906999 vol min/aver 0.294! load imb.: force 12.9% pme mesh/force 1.090 Step Time 26907000 53814.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70566e+03 2.41835e+04 1.77526e+04 1.66730e+02 3.32409e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62713e+04 -1.71582e+03 -2.59157e+05 6.21551e+02 -1.43848e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50196e+04 -8.88281e+04 9.37040e+05 2.94496e+02 -2.77985e+02 Constr. rmsd 2.86397e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 26907999 vol min/aver 0.302! load imb.: force 8.3% pme mesh/force 1.064 Step Time 26908000 53816.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33667e+03 2.44943e+04 1.77812e+04 1.54994e+02 3.40290e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61546e+04 -2.31871e+03 -2.58706e+05 6.35359e+02 -1.44065e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48956e+04 -8.91691e+04 9.37005e+05 2.93833e+02 1.34788e+02 Constr. rmsd 2.93927e-06 DD step 26908999 vol min/aver 0.322 load imb.: force 12.0% pme mesh/force 1.063 Step Time 26909000 53818.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46080e+03 2.43361e+04 1.80187e+04 2.07439e+02 3.42611e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61304e+04 -2.05892e+03 -2.59126e+05 6.34405e+02 -1.43971e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61743e+04 -8.77964e+04 9.36970e+05 3.00677e+02 1.98361e+01 Constr. rmsd 3.19439e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 26909999 vol min/aver 0.321! load imb.: force 10.8% pme mesh/force 1.088 Step Time 26910000 53820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45422e+03 2.42459e+04 1.80141e+04 1.75807e+02 3.45686e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63499e+04 -3.10739e+03 -2.57279e+05 6.48651e+02 -1.43041e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55297e+04 -8.75114e+04 9.36917e+05 2.97227e+02 -1.47443e+02 Constr. rmsd 3.05581e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 26910999 vol min/aver 0.340! load imb.: force 12.4% pme mesh/force 1.115 Step Time 26911000 53822.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42273e+03 2.46358e+04 1.80591e+04 1.82011e+02 3.52102e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62433e+04 -1.42374e+03 -2.58568e+05 6.28320e+02 -1.42300e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54221e+04 -8.68777e+04 9.37005e+05 2.96651e+02 5.19085e+02 Constr. rmsd 2.95727e-06 DD step 26911999 vol min/aver 0.359 load imb.: force 10.9% pme mesh/force 1.117 Step Time 26912000 53824.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52226e+03 2.46170e+04 1.80381e+04 1.98945e+02 3.41135e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62084e+04 -2.31841e+03 -2.57858e+05 6.57917e+02 -1.42523e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52982e+04 -8.72246e+04 9.36921e+05 2.95988e+02 -2.24020e+02 Constr. rmsd 2.96393e-06 DD step 26912999 vol min/aver 0.368 load imb.: force 11.5% pme mesh/force 1.067 Step Time 26913000 53826.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55779e+03 2.43102e+04 1.78087e+04 1.80241e+02 3.45928e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63116e+04 -1.35764e+03 -2.59375e+05 6.43160e+02 -1.43462e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54915e+04 -8.79702e+04 9.36968e+05 2.97022e+02 -1.59913e+01 Constr. rmsd 2.93649e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 26913999 vol min/aver 0.355! load imb.: force 14.8% pme mesh/force 1.089 Step Time 26914000 53828.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53355e+03 2.47343e+04 1.79904e+04 1.81829e+02 3.48929e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62386e+04 -2.54818e+03 -2.57592e+05 6.18278e+02 -1.42354e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52017e+04 -8.71522e+04 9.36999e+05 2.95471e+02 -1.07491e+01 Constr. rmsd 3.00246e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26914999 vol min/aver 0.349! load imb.: force 10.2% pme mesh/force 1.069 Step Time 26915000 53830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57195e+03 2.43537e+04 1.79737e+04 2.10922e+02 3.52999e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61579e+04 -1.88752e+03 -2.58840e+05 6.68094e+02 -1.43262e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60649e+04 -8.71969e+04 9.37227e+05 3.00092e+02 5.53799e+02 Constr. rmsd 2.87182e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 26915999 vol min/aver 0.334! load imb.: force 7.8% pme mesh/force 1.117 Step Time 26916000 53832.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69669e+03 2.47704e+04 1.79954e+04 2.06355e+02 3.32068e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57576e+04 -1.68694e+03 -2.59127e+05 6.10361e+02 -1.43456e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58551e+04 -8.76014e+04 9.37224e+05 2.98968e+02 -4.82625e+02 Constr. rmsd 3.04297e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 26916999 vol min/aver 0.354! load imb.: force 8.8% pme mesh/force 1.088 Step Time 26917000 53834.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50987e+03 2.41321e+04 1.78797e+04 1.95358e+02 3.45547e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61588e+04 -2.01325e+03 -2.59288e+05 6.06585e+02 -1.44363e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55849e+04 -8.87782e+04 9.37441e+05 2.97523e+02 -1.67601e+02 Constr. rmsd 2.86505e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26917999 vol min/aver 0.366! load imb.: force 9.2% pme mesh/force 1.074 Step Time 26918000 53836.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40918e+03 2.45016e+04 1.78412e+04 2.17081e+02 3.51669e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63551e+04 -2.36437e+03 -2.59189e+05 6.16987e+02 -1.44096e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54527e+04 -8.86428e+04 9.37570e+05 2.96814e+02 1.26380e+02 Constr. rmsd 2.84833e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 26918999 vol min/aver 0.351! load imb.: force 10.9% pme mesh/force 1.099 Step Time 26919000 53838.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47358e+03 2.47370e+04 1.77248e+04 2.14010e+02 3.42571e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61974e+04 -2.66608e+03 -2.58587e+05 6.41844e+02 -1.43839e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54897e+04 -8.83496e+04 9.37452e+05 2.97013e+02 -4.96232e+02 Constr. rmsd 3.00389e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 26919999 vol min/aver 0.367! load imb.: force 11.1% pme mesh/force 1.075 Step Time 26920000 53840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37010e+03 2.40752e+04 1.77375e+04 1.61296e+02 3.45472e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63627e+04 -1.52326e+03 -2.60300e+05 6.15453e+02 -1.45046e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51657e+04 -8.98802e+04 9.37517e+05 2.95279e+02 2.45410e+02 Constr. rmsd 3.05510e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 26920999 vol min/aver 0.373! load imb.: force 9.4% pme mesh/force 1.119 Step Time 26921000 53842.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52036e+03 2.43403e+04 1.78404e+04 1.60796e+02 3.32113e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62737e+04 -1.11823e+03 -2.59715e+05 6.40854e+02 -1.43736e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53947e+04 -8.83408e+04 9.37518e+05 2.96504e+02 -1.13683e+02 Constr. rmsd 3.10242e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 26921999 vol min/aver 0.349! load imb.: force 10.8% pme mesh/force 1.095 Step Time 26922000 53844.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31054e+03 2.43306e+04 1.79661e+04 1.91728e+02 3.51713e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65688e+04 -1.67664e+03 -2.59948e+05 5.99280e+02 -1.44141e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48008e+04 -8.93402e+04 9.37693e+05 2.93326e+02 -1.81902e+01 Constr. rmsd 2.98399e-06 DD step 26922999 vol min/aver 0.357 load imb.: force 10.1% pme mesh/force 1.113 Step Time 26923000 53846.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46553e+03 2.45519e+04 1.79896e+04 1.46361e+02 3.48481e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63208e+04 -2.36993e+03 -2.58952e+05 6.19808e+02 -1.43743e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60614e+04 -8.76815e+04 9.37751e+05 3.00073e+02 3.97540e+02 Constr. rmsd 3.03250e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 26923999 vol min/aver 0.332! load imb.: force 9.5% pme mesh/force 1.123 Step Time 26924000 53848.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45630e+03 2.41801e+04 1.78168e+04 1.51445e+02 3.39030e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64595e+04 -1.92469e+03 -2.60144e+05 6.15647e+02 -1.44999e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59797e+04 -8.90190e+04 9.37675e+05 2.99635e+02 1.59682e+02 Constr. rmsd 3.02858e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26924999 vol min/aver 0.358! load imb.: force 8.3% pme mesh/force 1.045 Step Time 26925000 53850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41514e+03 2.44070e+04 1.78416e+04 2.09573e+02 3.32022e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62980e+04 -2.20703e+03 -2.59007e+05 6.21316e+02 -1.44101e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55476e+04 -8.85535e+04 9.37715e+05 2.97322e+02 -3.62544e+02 Constr. rmsd 2.92637e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26925999 vol min/aver 0.356! load imb.: force 9.5% pme mesh/force 1.063 Step Time 26926000 53852.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41954e+03 2.44281e+04 1.79499e+04 1.73647e+02 3.43380e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62478e+04 -2.45156e+03 -2.59980e+05 6.09016e+02 -1.45169e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52147e+04 -8.99547e+04 9.37886e+05 2.95541e+02 1.06761e+02 Constr. rmsd 3.02830e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26926999 vol min/aver 0.334! load imb.: force 13.0% pme mesh/force 1.084 Step Time 26927000 53854.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44109e+03 2.44344e+04 1.80197e+04 1.78823e+02 3.21949e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60777e+04 -2.35011e+03 -2.59098e+05 6.12451e+02 -1.44464e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46491e+04 -8.98153e+04 9.37662e+05 2.92514e+02 -7.52733e+02 Constr. rmsd 2.93326e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26927999 vol min/aver 0.346! load imb.: force 9.6% pme mesh/force 1.085 Step Time 26928000 53856.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47162e+03 2.44629e+04 1.77711e+04 2.00613e+02 3.31117e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62343e+04 -2.15901e+03 -2.58996e+05 6.29464e+02 -1.44074e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52570e+04 -8.88173e+04 9.37655e+05 2.95767e+02 -7.41304e+01 Constr. rmsd 3.01569e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26928999 vol min/aver 0.355! load imb.: force 12.6% pme mesh/force 1.107 Step Time 26929000 53858.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55278e+03 2.46491e+04 1.78146e+04 1.87266e+02 3.52596e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61934e+04 -2.07355e+03 -2.59023e+05 6.55568e+02 -1.43518e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53637e+04 -8.81541e+04 9.37711e+05 2.96339e+02 -2.89536e+02 Constr. rmsd 2.94803e-06 DD step 26929999 vol min/aver 0.340 load imb.: force 11.3% pme mesh/force 1.101 Step Time 26930000 53860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43285e+03 2.43892e+04 1.78667e+04 1.93862e+02 3.47208e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63725e+04 -2.46870e+03 -2.58875e+05 6.38423e+02 -1.43978e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54261e+04 -8.85518e+04 9.37849e+05 2.96672e+02 -6.67350e+01 Constr. rmsd 2.96176e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 26930999 vol min/aver 0.328! load imb.: force 12.6% pme mesh/force 1.102 Step Time 26931000 53862.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58820e+03 2.49044e+04 1.81025e+04 1.82093e+02 3.29932e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58933e+04 -2.30837e+03 -2.58434e+05 5.93092e+02 -1.43180e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54735e+04 -8.77063e+04 9.37917e+05 2.96926e+02 -7.20473e+02 Constr. rmsd 3.04709e-06 DD step 26931999 vol min/aver 0.363 load imb.: force 10.5% pme mesh/force 1.113 Step Time 26932000 53864.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55190e+03 2.45319e+04 1.81068e+04 1.89380e+02 3.55246e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60933e+04 -2.13505e+03 -2.59109e+05 6.21481e+02 -1.43597e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52144e+04 -8.83823e+04 9.37848e+05 2.95539e+02 -5.19497e+01 Constr. rmsd 3.02315e-06 DD step 26932999 vol min/aver 0.375 load imb.: force 10.5% pme mesh/force 1.060 Step Time 26933000 53866.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59145e+03 2.43240e+04 1.81356e+04 1.78398e+02 3.38829e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64181e+04 -1.76584e+03 -2.59395e+05 6.14309e+02 -1.43510e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50316e+04 -8.84788e+04 9.37883e+05 2.94561e+02 -1.35835e+02 Constr. rmsd 3.00016e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 26933999 vol min/aver 0.371! load imb.: force 8.7% pme mesh/force 1.043 Step Time 26934000 53868.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51521e+03 2.42757e+04 1.79751e+04 1.83099e+02 3.39161e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60944e+04 -1.63839e+03 -2.59974e+05 6.26399e+02 -1.44551e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51210e+04 -8.94299e+04 9.37986e+05 2.95039e+02 6.26128e+01 Constr. rmsd 3.02801e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 26934999 vol min/aver 0.366! load imb.: force 10.2% pme mesh/force 1.081 Step Time 26935000 53870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48092e+03 2.44808e+04 1.81205e+04 1.52643e+02 3.38967e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59304e+04 -2.29062e+03 -2.59145e+05 6.45898e+02 -1.44235e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54410e+04 -8.87942e+04 9.38020e+05 2.96752e+02 -6.27780e+01 Constr. rmsd 3.00640e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 26935999 vol min/aver 0.345! load imb.: force 9.5% pme mesh/force 1.114 Step Time 26936000 53872.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28800e+03 2.45583e+04 1.80326e+04 1.82717e+02 3.43750e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62808e+04 -1.81532e+03 -2.59858e+05 6.55420e+02 -1.44238e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44816e+04 -8.97567e+04 9.38205e+05 2.91617e+02 -3.41074e+02 Constr. rmsd 3.10152e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 26936999 vol min/aver 0.353! load imb.: force 8.9% pme mesh/force 1.062 Step Time 26937000 53874.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39897e+03 2.41003e+04 1.81320e+04 1.69869e+02 3.38720e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60057e+04 -2.07195e+03 -2.59086e+05 6.32726e+02 -1.44332e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43107e+04 -9.00211e+04 9.38168e+05 2.90702e+02 -5.99038e+01 Constr. rmsd 2.83591e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 26937999 vol min/aver 0.360! load imb.: force 9.5% pme mesh/force 1.098 Step Time 26938000 53876.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45916e+03 2.41860e+04 1.80622e+04 1.51519e+02 3.43734e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60339e+04 -2.37377e+03 -2.58401e+05 6.19918e+02 -1.43825e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47919e+04 -8.90332e+04 9.38187e+05 2.93278e+02 -1.80734e+01 Constr. rmsd 2.96720e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 26938999 vol min/aver 0.366! load imb.: force 9.1% pme mesh/force 1.069 Step Time 26939000 53878.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42323e+03 2.42056e+04 1.79950e+04 2.33657e+02 3.49429e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63015e+04 -2.08009e+03 -2.59545e+05 6.45890e+02 -1.44326e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53295e+04 -8.89968e+04 9.38238e+05 2.96155e+02 -5.29416e+01 Constr. rmsd 2.87231e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 26939999 vol min/aver 0.355! load imb.: force 9.0% pme mesh/force 1.138 Step Time 26940000 53880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45589e+03 2.45906e+04 1.79497e+04 2.27489e+02 3.47374e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60728e+04 -2.23046e+03 -2.59017e+05 6.02194e+02 -1.43875e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58438e+04 -8.80315e+04 9.38258e+05 2.98908e+02 4.42465e+02 Constr. rmsd 3.17470e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 26940999 vol min/aver 0.331! load imb.: force 10.1% pme mesh/force 1.073 Step Time 26941000 53882.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48105e+03 2.43916e+04 1.80897e+04 1.84335e+02 3.35525e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58007e+04 -1.65280e+03 -2.59448e+05 6.18386e+02 -1.44180e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56677e+04 -8.85121e+04 9.38116e+05 2.97965e+02 -2.49184e+02 Constr. rmsd 2.88828e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 26941999 vol min/aver 0.338! load imb.: force 8.5% pme mesh/force 1.071 Step Time 26942000 53884.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47824e+03 2.46101e+04 1.77988e+04 1.80660e+02 3.31266e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61152e+04 -2.57009e+03 -2.58616e+05 6.53892e+02 -1.44036e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54393e+04 -8.85971e+04 9.38303e+05 2.96743e+02 2.06916e+02 Constr. rmsd 3.02151e-06 DD step 26942999 vol min/aver 0.341 load imb.: force 9.0% pme mesh/force 1.099 Step Time 26943000 53886.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56278e+03 2.41158e+04 1.80741e+04 1.66182e+02 3.43423e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61386e+04 -1.64671e+03 -2.59033e+05 6.12613e+02 -1.43575e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54485e+04 -8.81269e+04 9.38268e+05 2.96792e+02 5.30363e+01 Constr. rmsd 3.01568e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 26943999 vol min/aver 0.338! load imb.: force 10.5% pme mesh/force 1.093 Step Time 26944000 53888.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46494e+03 2.42274e+04 1.78578e+04 2.33051e+02 3.42966e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62154e+04 -2.43021e+03 -2.58706e+05 6.09779e+02 -1.44098e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60201e+04 -8.80782e+04 9.38243e+05 2.99852e+02 -6.97425e+01 Constr. rmsd 3.02054e-06 DD step 26944999 vol min/aver 0.309 load imb.: force 14.5% pme mesh/force 1.071 Step Time 26945000 53890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46578e+03 2.45105e+04 1.79645e+04 1.75251e+02 3.45073e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62463e+04 -2.15793e+03 -2.58204e+05 6.39128e+02 -1.42909e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56620e+04 -8.72475e+04 9.38162e+05 2.97935e+02 2.02706e+02 Constr. rmsd 2.93748e-06 DD step 26945999 vol min/aver 0.314 load imb.: force 8.6% pme mesh/force 1.100 Step Time 26946000 53892.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37770e+03 2.46144e+04 1.80595e+04 1.98952e+02 3.50139e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61858e+04 -2.24007e+03 -2.59002e+05 6.59618e+02 -1.43644e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51699e+04 -8.84745e+04 9.38324e+05 2.95301e+02 -4.58397e+01 Constr. rmsd 2.96616e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 26946999 vol min/aver 0.326! load imb.: force 7.5% pme mesh/force 1.095 Step Time 26947000 53894.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42604e+03 2.41023e+04 1.81986e+04 1.85725e+02 3.43659e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61828e+04 -1.49573e+03 -2.59297e+05 6.57230e+02 -1.43603e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57748e+04 -8.78283e+04 9.38467e+05 2.98539e+02 3.88400e+02 Constr. rmsd 3.18861e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 26947999 vol min/aver 0.362! load imb.: force 11.4% pme mesh/force 1.083 Step Time 26948000 53896.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53541e+03 2.46772e+04 1.80208e+04 1.84134e+02 3.51583e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60053e+04 -2.05514e+03 -2.58550e+05 6.01707e+02 -1.43065e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51943e+04 -8.78709e+04 9.38498e+05 2.95432e+02 -6.07457e+01 Constr. rmsd 3.00033e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 26948999 vol min/aver 0.362! load imb.: force 11.5% pme mesh/force 1.089 Step Time 26949000 53898.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34311e+03 2.43692e+04 1.78979e+04 2.19039e+02 3.50824e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62612e+04 -1.92729e+03 -2.58983e+05 6.36525e+02 -1.43675e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49791e+04 -8.86955e+04 9.38438e+05 2.94280e+02 -2.80394e+01 Constr. rmsd 2.99605e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 26949999 vol min/aver 0.358! load imb.: force 8.7% pme mesh/force 1.117 Step Time 26950000 53900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68644e+03 2.41487e+04 1.81225e+04 2.18810e+02 3.58386e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60927e+04 -2.11289e+03 -2.59267e+05 6.46610e+02 -1.43881e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52010e+04 -8.86795e+04 9.38424e+05 2.95467e+02 -3.47990e+02 Constr. rmsd 3.16265e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 26950999 vol min/aver 0.337! load imb.: force 13.0% pme mesh/force 1.094 Step Time 26951000 53902.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37748e+03 2.43022e+04 1.80268e+04 1.77257e+02 3.36064e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59830e+04 -2.11368e+03 -2.59825e+05 6.47344e+02 -1.45064e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51906e+04 -8.98733e+04 9.38555e+05 2.95412e+02 -1.01332e+02 Constr. rmsd 2.83834e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26951999 vol min/aver 0.320! load imb.: force 10.1% pme mesh/force 1.123 Step Time 26952000 53904.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61229e+03 2.41478e+04 1.78366e+04 1.71899e+02 3.39625e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62375e+04 -1.57584e+03 -2.59578e+05 6.64519e+02 -1.44087e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50399e+04 -8.90476e+04 9.38642e+05 2.94605e+02 -2.37122e+02 Constr. rmsd 2.90322e-06 DD step 26952999 vol min/aver 0.325 load imb.: force 9.7% pme mesh/force 1.106 Step Time 26953000 53906.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50884e+03 2.44602e+04 1.80787e+04 1.93486e+02 3.45169e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58926e+04 -1.80120e+03 -2.59326e+05 6.14716e+02 -1.43927e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61208e+04 -8.78057e+04 9.38590e+05 3.00391e+02 3.98924e+02 Constr. rmsd 3.05921e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 26953999 vol min/aver 0.330! load imb.: force 11.9% pme mesh/force 1.114 Step Time 26954000 53908.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29230e+03 2.44915e+04 1.80209e+04 1.71784e+02 3.37789e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59953e+04 -1.42228e+03 -2.59067e+05 6.17432e+02 -1.43522e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56636e+04 -8.78587e+04 9.38687e+05 2.97944e+02 4.39771e+02 Constr. rmsd 3.20101e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 26954999 vol min/aver 0.335! load imb.: force 11.7% pme mesh/force 1.107 Step Time 26955000 53910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51521e+03 2.44071e+04 1.78784e+04 1.56589e+02 3.57222e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64301e+04 -1.68961e+03 -2.59739e+05 6.04273e+02 -1.43865e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55989e+04 -8.82658e+04 9.38720e+05 2.97597e+02 2.82209e+02 Constr. rmsd 3.06208e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 26955999 vol min/aver 0.323! load imb.: force 10.2% pme mesh/force 1.104 Step Time 26956000 53912.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36057e+03 2.40355e+04 1.80440e+04 1.77282e+02 3.39485e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59181e+04 -2.44957e+03 -2.58132e+05 6.23050e+02 -1.44029e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46884e+04 -8.93401e+04 9.38718e+05 2.92724e+02 -1.52683e+02 Constr. rmsd 3.03279e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 26956999 vol min/aver 0.345! load imb.: force 8.6% pme mesh/force 1.101 Step Time 26957000 53914.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61840e+03 2.38048e+04 1.78961e+04 1.72099e+02 3.42241e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61625e+04 -1.71618e+03 -2.59841e+05 6.17936e+02 -1.44863e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52041e+04 -8.96589e+04 9.38717e+05 2.95484e+02 -4.03779e+02 Constr. rmsd 3.02165e-06 DD step 26957999 vol min/aver 0.352 load imb.: force 8.8% pme mesh/force 1.105 Step Time 26958000 53916.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39093e+03 2.41552e+04 1.78427e+04 2.13346e+02 3.47876e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60358e+04 -1.86727e+03 -2.59360e+05 6.01226e+02 -1.44509e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54662e+04 -8.90432e+04 9.38862e+05 2.96887e+02 -2.07988e+02 Constr. rmsd 3.07055e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 26958999 vol min/aver 0.340! load imb.: force 10.7% pme mesh/force 1.064 Step Time 26959000 53918.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42180e+03 2.42261e+04 1.79174e+04 2.78280e+02 3.42700e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62428e+04 -2.27484e+03 -2.58983e+05 6.67743e+02 -1.44077e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49948e+04 -8.90822e+04 9.38935e+05 2.94364e+02 3.36272e+01 Constr. rmsd 2.89739e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 26959999 vol min/aver 0.339! load imb.: force 12.2% pme mesh/force 1.088 Step Time 26960000 53920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63928e+03 2.47028e+04 1.79105e+04 1.82042e+02 3.35173e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61602e+04 -1.53268e+03 -2.59529e+05 6.67115e+02 -1.43448e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51466e+04 -8.83010e+04 9.38916e+05 2.95177e+02 -5.83830e+01 Constr. rmsd 2.93673e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 26960999 vol min/aver 0.362! load imb.: force 19.0% pme mesh/force 1.047 Step Time 26961000 53922.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62594e+03 2.43664e+04 1.79592e+04 1.69627e+02 3.48286e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61732e+04 -2.16773e+03 -2.58207e+05 6.65664e+02 -1.42932e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56830e+04 -8.72485e+04 9.38879e+05 2.98048e+02 8.37769e+01 Constr. rmsd 3.06576e-06 DD step 26961999 vol min/aver 0.334 load imb.: force 8.5% pme mesh/force 1.086 Step Time 26962000 53924.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60586e+03 2.42486e+04 1.79576e+04 2.05324e+02 3.37346e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62345e+04 -1.93166e+03 -2.58773e+05 6.30574e+02 -1.43449e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59879e+04 -8.74608e+04 9.38992e+05 2.99680e+02 -1.09002e+02 Constr. rmsd 3.11279e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26962999 vol min/aver 0.331! load imb.: force 16.5% pme mesh/force 1.036 Step Time 26963000 53926.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54909e+03 2.43282e+04 1.78008e+04 1.60634e+02 3.40294e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61242e+04 -2.75292e+03 -2.58469e+05 6.06384e+02 -1.44249e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50634e+04 -8.91859e+04 9.39020e+05 2.94731e+02 1.48566e+02 Constr. rmsd 3.06870e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 26963999 vol min/aver 0.296! load imb.: force 10.4% pme mesh/force 1.078 Step Time 26964000 53928.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53351e+03 2.41632e+04 1.78053e+04 2.28993e+02 3.33193e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60529e+04 -1.95244e+03 -2.59017e+05 6.28674e+02 -1.44225e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52640e+04 -8.89613e+04 9.39074e+05 2.95805e+02 -2.81978e+02 Constr. rmsd 3.05859e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 26964999 vol min/aver 0.344! load imb.: force 10.8% pme mesh/force 1.095 Step Time 26965000 53930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64974e+03 2.39319e+04 1.77415e+04 1.94518e+02 3.34740e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61956e+04 -1.80516e+03 -2.59698e+05 6.16607e+02 -1.44826e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53937e+04 -8.94326e+04 9.39022e+05 2.96499e+02 -2.96277e+02 Constr. rmsd 2.97846e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 26965999 vol min/aver 0.353! load imb.: force 9.4% pme mesh/force 1.096 Step Time 26966000 53932.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47275e+03 2.43811e+04 1.79046e+04 1.93317e+02 3.42450e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61286e+04 -1.81872e+03 -2.59041e+05 6.37471e+02 -1.43718e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48320e+04 -8.88855e+04 9.39142e+05 2.93493e+02 4.32122e+02 Constr. rmsd 2.98456e-06 DD step 26966999 vol min/aver 0.342 load imb.: force 11.7% pme mesh/force 1.067 Step Time 26967000 53934.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45333e+03 2.39884e+04 1.77782e+04 1.51414e+02 3.47475e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63075e+04 -2.72696e+03 -2.58402e+05 6.43767e+02 -1.44331e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45005e+04 -8.98308e+04 9.39073e+05 2.91718e+02 -4.10294e+02 Constr. rmsd 2.99275e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 26967999 vol min/aver 0.313! load imb.: force 10.5% pme mesh/force 1.090 Step Time 26968000 53936.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43470e+03 2.41648e+04 1.79640e+04 1.92095e+02 3.52385e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61390e+04 -1.94238e+03 -2.59689e+05 6.53535e+02 -1.44559e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52870e+04 -8.92722e+04 9.39124e+05 2.95928e+02 8.76228e+01 Constr. rmsd 3.00159e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 26968999 vol min/aver 0.321! load imb.: force 13.5% pme mesh/force 1.103 Step Time 26969000 53938.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52899e+03 2.40712e+04 1.79600e+04 1.48156e+02 3.42369e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60319e+04 -2.57936e+03 -2.58651e+05 6.01376e+02 -1.44465e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57212e+04 -8.87440e+04 9.39196e+05 2.98252e+02 4.00212e+01 Constr. rmsd 2.97631e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 26969999 vol min/aver 0.335! load imb.: force 10.1% pme mesh/force 1.091 Step Time 26970000 53940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47774e+03 2.44711e+04 1.79863e+04 1.85941e+02 3.40230e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63520e+04 -2.07256e+03 -2.59201e+05 6.47575e+02 -1.43751e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52081e+04 -8.85427e+04 9.39241e+05 2.95506e+02 -8.64867e+00 Constr. rmsd 2.95345e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 26970999 vol min/aver 0.371! load imb.: force 11.0% pme mesh/force 1.129 Step Time 26971000 53942.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57793e+03 2.39001e+04 1.79092e+04 1.56909e+02 3.39309e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63242e+04 -2.21599e+03 -2.59655e+05 5.81701e+02 -1.45028e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52877e+04 -8.97402e+04 9.39467e+05 2.95931e+02 -1.87757e+02 Constr. rmsd 3.01883e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26971999 vol min/aver 0.362! load imb.: force 7.7% pme mesh/force 1.095 Step Time 26972000 53944.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41933e+03 2.42661e+04 1.77512e+04 1.91673e+02 3.42805e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64587e+04 -2.17789e+03 -2.59085e+05 6.93118e+02 -1.44055e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55801e+04 -8.84749e+04 9.39501e+05 2.97497e+02 -2.21554e+02 Constr. rmsd 2.95733e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 26972999 vol min/aver 0.364! load imb.: force 13.2% pme mesh/force 1.126 Step Time 26973000 53946.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66023e+03 2.42503e+04 1.79204e+04 1.97458e+02 3.33167e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62575e+04 -1.91286e+03 -2.59260e+05 6.39501e+02 -1.43916e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52522e+04 -8.86636e+04 9.39652e+05 2.95741e+02 -1.41726e+02 Constr. rmsd 2.93994e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26973999 vol min/aver 0.382! load imb.: force 9.3% pme mesh/force 1.130 Step Time 26974000 53948.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55380e+03 2.43332e+04 1.80134e+04 1.87876e+02 3.45341e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62173e+04 -1.76740e+03 -2.59925e+05 5.81497e+02 -1.44352e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53793e+04 -8.89726e+04 9.39553e+05 2.96422e+02 1.81321e+02 Constr. rmsd 3.04351e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 26974999 vol min/aver 0.354! load imb.: force 10.9% pme mesh/force 1.158 Step Time 26975000 53950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52784e+03 2.41748e+04 1.79124e+04 1.76666e+02 3.49963e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62391e+04 -2.01373e+03 -2.59695e+05 6.12545e+02 -1.44565e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43742e+04 -9.01912e+04 9.39473e+05 2.91042e+02 -3.11414e+01 Constr. rmsd 2.95358e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 26975999 vol min/aver 0.356! load imb.: force 10.3% pme mesh/force 1.119 Step Time 26976000 53952.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40973e+03 2.42572e+04 1.79259e+04 2.33813e+02 3.53451e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62849e+04 -2.48935e+03 -2.59128e+05 6.24522e+02 -1.44346e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54312e+04 -8.89151e+04 9.39605e+05 2.96699e+02 -1.13048e+01 Constr. rmsd 3.01078e-06 DD step 26976999 vol min/aver 0.347 load imb.: force 9.6% pme mesh/force 1.101 Step Time 26977000 53954.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41303e+03 2.43520e+04 1.78477e+04 1.99930e+02 3.51416e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61514e+04 -1.17864e+03 -2.60038e+05 6.28899e+02 -1.44110e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49499e+04 -8.91599e+04 9.39522e+05 2.94124e+02 -1.15144e+02 Constr. rmsd 3.04480e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 26977999 vol min/aver 0.357! load imb.: force 7.7% pme mesh/force 1.075 Step Time 26978000 53956.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22462e+03 2.38031e+04 1.79342e+04 1.70997e+02 3.48813e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62264e+04 -1.63126e+03 -2.59972e+05 6.22565e+02 -1.45133e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49612e+04 -9.01722e+04 9.39664e+05 2.94184e+02 7.64781e+02 Constr. rmsd 3.04522e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26978999 vol min/aver 0.341! load imb.: force 10.7% pme mesh/force 1.120 Step Time 26979000 53958.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61270e+03 2.45734e+04 1.79405e+04 1.47645e+02 3.39060e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62432e+04 -1.31134e+03 -2.60541e+05 5.98719e+02 -1.44345e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48155e+04 -8.95296e+04 9.39777e+05 2.93404e+02 -4.71956e+02 Constr. rmsd 3.04551e-06 DD step 26979999 vol min/aver 0.337 load imb.: force 9.2% pme mesh/force 1.113 Step Time 26980000 53960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44206e+03 2.44486e+04 1.81019e+04 2.22147e+02 3.45353e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61596e+04 -1.34344e+03 -2.59760e+05 6.20502e+02 -1.43655e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54178e+04 -8.82367e+04 9.39800e+05 2.96628e+02 4.98298e+02 Constr. rmsd 3.06466e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 26980999 vol min/aver 0.355! load imb.: force 11.7% pme mesh/force 1.091 Step Time 26981000 53962.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.78177e+03 2.44302e+04 1.77582e+04 1.60383e+02 3.24779e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62717e+04 -2.13489e+03 -2.59414e+05 6.01867e+02 -1.44296e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52556e+04 -8.90408e+04 9.39881e+05 2.95760e+02 -5.28434e+02 Constr. rmsd 2.89458e-06 DD step 26981999 vol min/aver 0.350 load imb.: force 11.0% pme mesh/force 1.097 Step Time 26982000 53964.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44225e+03 2.36808e+04 1.77593e+04 1.88500e+02 3.45189e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63982e+04 -2.39127e+03 -2.59367e+05 6.40287e+02 -1.45197e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51583e+04 -9.00390e+04 9.39938e+05 2.95239e+02 -1.70798e+02 Constr. rmsd 2.93935e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 26982999 vol min/aver 0.364! load imb.: force 10.2% pme mesh/force 1.080 Step Time 26983000 53966.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54445e+03 2.42848e+04 1.79335e+04 2.08605e+02 3.45268e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63287e+04 -2.05753e+03 -2.60031e+05 5.89703e+02 -1.44746e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48744e+04 -8.98718e+04 9.40019e+05 2.93719e+02 -2.76458e+02 Constr. rmsd 2.84550e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26983999 vol min/aver 0.349! load imb.: force 11.7% pme mesh/force 1.081 Step Time 26984000 53968.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52896e+03 2.45348e+04 1.80381e+04 2.08464e+02 3.47188e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62979e+04 -1.73212e+03 -2.59225e+05 6.66725e+02 -1.43210e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59061e+04 -8.73042e+04 9.39896e+05 2.99242e+02 1.61084e+02 Constr. rmsd 2.98392e-06 DD step 26984999 vol min/aver 0.370 load imb.: force 12.2% pme mesh/force 1.052 Step Time 26985000 53970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43553e+03 2.42375e+04 1.79774e+04 1.98358e+02 3.35104e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62405e+04 -1.73269e+03 -2.59644e+05 6.18521e+02 -1.44318e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50065e+04 -8.93111e+04 9.40022e+05 2.94426e+02 -4.14803e+01 Constr. rmsd 3.06357e-06 DD step 26985999 vol min/aver 0.369 load imb.: force 13.1% pme mesh/force 1.070 Step Time 26986000 53972.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58101e+03 2.40918e+04 1.79539e+04 1.74447e+02 3.52672e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62832e+04 -2.49798e+03 -2.58878e+05 6.31081e+02 -1.44134e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50740e+04 -8.90603e+04 9.39949e+05 2.94788e+02 -3.08268e+02 Constr. rmsd 2.97933e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 26986999 vol min/aver 0.346! load imb.: force 11.2% pme mesh/force 1.097 Step Time 26987000 53974.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39653e+03 2.44661e+04 1.78538e+04 2.03256e+02 3.33971e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60453e+04 -2.42209e+03 -2.58689e+05 6.31174e+02 -1.44175e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52871e+04 -8.88881e+04 9.39977e+05 2.95928e+02 -3.80539e+02 Constr. rmsd 3.07846e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26987999 vol min/aver 0.361! load imb.: force 8.5% pme mesh/force 1.085 Step Time 26988000 53976.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46703e+03 2.43645e+04 1.79568e+04 2.08095e+02 3.50744e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62944e+04 -2.33778e+03 -2.58524e+05 6.15528e+02 -1.43448e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53803e+04 -8.80679e+04 9.40101e+05 2.96427e+02 4.17657e+02 Constr. rmsd 2.92474e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 26988999 vol min/aver 0.361! load imb.: force 7.3% pme mesh/force 1.107 Step Time 26989000 53978.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42679e+03 2.42013e+04 1.78015e+04 1.77914e+02 3.48490e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62606e+04 -9.62439e+02 -2.60690e+05 6.38441e+02 -1.44661e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53652e+04 -8.92954e+04 9.40155e+05 2.96346e+02 3.02875e+02 Constr. rmsd 2.99371e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 26989999 vol min/aver 0.335! load imb.: force 11.3% pme mesh/force 1.084 Step Time 26990000 53980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60646e+03 2.42616e+04 1.79792e+04 1.82739e+02 3.46469e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63043e+04 -2.00877e+03 -2.59422e+05 6.86445e+02 -1.43945e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56612e+04 -8.82841e+04 9.40180e+05 2.97931e+02 -1.99308e+02 Constr. rmsd 2.99365e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 26990999 vol min/aver 0.325! load imb.: force 13.0% pme mesh/force 1.089 Step Time 26991000 53982.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55417e+03 2.43272e+04 1.79320e+04 1.90856e+02 3.40347e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62710e+04 -2.17809e+03 -2.59171e+05 6.04322e+02 -1.44066e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58480e+04 -8.82177e+04 9.40141e+05 2.98931e+02 -3.77532e+02 Constr. rmsd 2.92508e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 26991999 vol min/aver 0.326! load imb.: force 11.7% pme mesh/force 1.082 Step Time 26992000 53984.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35055e+03 2.42856e+04 1.77573e+04 1.65409e+02 3.36935e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63741e+04 -2.41888e+03 -2.58779e+05 6.54433e+02 -1.44241e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57098e+04 -8.85317e+04 9.40238e+05 2.98191e+02 -1.09850e+02 Constr. rmsd 2.95091e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 26992999 vol min/aver 0.316! load imb.: force 11.7% pme mesh/force 1.071 Step Time 26993000 53986.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38090e+03 2.45490e+04 1.79492e+04 1.88640e+02 3.43076e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60464e+04 -2.27071e+03 -2.58834e+05 6.30034e+02 -1.43930e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46695e+04 -8.92600e+04 9.40236e+05 2.92623e+02 9.98230e+01 Constr. rmsd 2.93723e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 26993999 vol min/aver 0.321! load imb.: force 13.0% pme mesh/force 1.104 Step Time 26994000 53988.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49462e+03 2.44425e+04 1.81094e+04 1.89113e+02 3.30326e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59072e+04 -3.00856e+03 -2.57842e+05 5.74819e+02 -1.43830e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51506e+04 -8.86794e+04 9.40299e+05 2.95198e+02 -3.06144e+02 Constr. rmsd 3.02770e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26994999 vol min/aver 0.361! load imb.: force 8.7% pme mesh/force 1.102 Step Time 26995000 53990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50525e+03 2.44778e+04 1.79375e+04 1.67725e+02 3.39080e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59314e+04 -2.13484e+03 -2.58487e+05 6.11833e+02 -1.43599e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52341e+04 -8.83650e+04 9.40400e+05 2.95645e+02 -7.96657e+01 Constr. rmsd 2.88498e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 26995999 vol min/aver 0.363! load imb.: force 11.0% pme mesh/force 1.109 Step Time 26996000 53992.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67466e+03 2.44355e+04 1.79540e+04 1.75988e+02 3.33621e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63270e+04 -2.24954e+03 -2.58786e+05 6.33416e+02 -1.43498e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57276e+04 -8.77707e+04 9.40278e+05 2.98286e+02 -5.07398e+02 Constr. rmsd 3.11253e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26996999 vol min/aver 0.357! load imb.: force 11.0% pme mesh/force 1.100 Step Time 26997000 53994.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55024e+03 2.47714e+04 1.80342e+04 1.71427e+02 3.52502e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60808e+04 -2.13503e+03 -2.58642e+05 6.21600e+02 -1.43022e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56767e+04 -8.73456e+04 9.40394e+05 2.98014e+02 1.14459e+02 Constr. rmsd 2.93613e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26997999 vol min/aver 0.368! load imb.: force 10.5% pme mesh/force 1.106 Step Time 26998000 53996.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.73260e+03 2.45773e+04 1.78766e+04 2.03370e+02 3.44789e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58999e+04 -2.24887e+03 -2.58316e+05 6.39737e+02 -1.43187e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54004e+04 -8.77868e+04 9.40497e+05 2.96535e+02 -2.86198e+02 Constr. rmsd 3.03328e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 26998999 vol min/aver 0.355! load imb.: force 18.2% pme mesh/force 1.078 Step Time 26999000 53998.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57424e+03 2.42444e+04 1.79783e+04 1.77264e+02 3.51599e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61373e+04 -2.08147e+03 -2.59322e+05 6.39781e+02 -1.44136e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46657e+04 -8.94702e+04 9.40602e+05 2.92602e+02 4.34283e+01 Constr. rmsd 3.00411e-06 DD step 26999999 vol min/aver 0.364 load imb.: force 13.1% pme mesh/force 1.047 Step Time 27000000 54000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32908e+03 2.40650e+04 1.78222e+04 1.70124e+02 3.47299e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59659e+04 -1.97111e+03 -2.59737e+05 6.09706e+02 -1.45273e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51317e+04 -9.01413e+04 9.40592e+05 2.95097e+02 4.66236e+02 Constr. rmsd 2.96164e-06 DD step 27000999 vol min/aver 0.329 load imb.: force 11.7% pme mesh/force 1.062 Step Time 27001000 54002.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54310e+03 2.41479e+04 1.79666e+04 1.94809e+02 3.45122e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61189e+04 -1.89179e+03 -2.59696e+05 5.81508e+02 -1.44584e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50622e+04 -8.95215e+04 9.40580e+05 2.94724e+02 7.81364e+00 Constr. rmsd 3.07257e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27001999 vol min/aver 0.330! load imb.: force 9.4% pme mesh/force 1.080 Step Time 27002000 54004.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36676e+03 2.41208e+04 1.79469e+04 1.72843e+02 3.46787e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60766e+04 -1.96254e+03 -2.59780e+05 6.01767e+02 -1.44989e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48077e+04 -9.01810e+04 9.40678e+05 2.93363e+02 3.42376e+02 Constr. rmsd 2.99095e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27002999 vol min/aver 0.331! load imb.: force 8.9% pme mesh/force 1.081 Step Time 27003000 54006.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52192e+03 2.44152e+04 1.79338e+04 1.89329e+02 3.40856e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58370e+04 -2.25845e+03 -2.58802e+05 6.56254e+02 -1.44099e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54098e+04 -8.86890e+04 9.40686e+05 2.96585e+02 3.23645e+02 Constr. rmsd 3.10803e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27003999 vol min/aver 0.333! load imb.: force 14.4% pme mesh/force 1.092 Step Time 27004000 54008.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51727e+03 2.45065e+04 1.79593e+04 1.95751e+02 3.40664e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59172e+04 -2.10635e+03 -2.59248e+05 6.45165e+02 -1.44207e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50385e+04 -8.91683e+04 9.40673e+05 2.94598e+02 1.59478e+02 Constr. rmsd 2.84296e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27004999 vol min/aver 0.332! load imb.: force 14.7% pme mesh/force 1.102 Step Time 27005000 54010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32111e+03 2.43869e+04 1.79612e+04 1.65972e+02 3.45148e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60821e+04 -1.93183e+03 -2.58525e+05 6.37361e+02 -1.43451e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51654e+04 -8.82855e+04 9.40626e+05 2.95277e+02 1.74433e+02 Constr. rmsd 3.00517e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27005999 vol min/aver 0.345! load imb.: force 12.1% pme mesh/force 1.075 Step Time 27006000 54012.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45850e+03 2.43234e+04 1.81256e+04 1.46984e+02 3.50818e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60632e+04 -2.25278e+03 -2.58760e+05 6.72732e+02 -1.43714e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56259e+04 -8.80884e+04 9.40800e+05 2.97742e+02 -2.56149e+01 Constr. rmsd 3.09107e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27006999 vol min/aver 0.329! load imb.: force 10.2% pme mesh/force 1.091 Step Time 27007000 54014.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58445e+03 2.44633e+04 1.77333e+04 1.97523e+02 3.32375e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62082e+04 -1.86050e+03 -2.58962e+05 6.59998e+02 -1.43652e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54785e+04 -8.81740e+04 9.40715e+05 2.96953e+02 -1.08449e+02 Constr. rmsd 2.95061e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27007999 vol min/aver 0.309! load imb.: force 10.6% pme mesh/force 1.100 Step Time 27008000 54016.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62470e+03 2.45852e+04 1.78714e+04 1.86404e+02 3.35590e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61086e+04 -2.63401e+03 -2.57967e+05 6.04391e+02 -1.43264e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55190e+04 -8.77452e+04 9.40764e+05 2.97170e+02 -2.41738e+02 Constr. rmsd 3.08510e-06 DD step 27008999 vol min/aver 0.303 load imb.: force 16.3% pme mesh/force 1.123 Step Time 27009000 54018.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51049e+03 2.43352e+04 1.80065e+04 1.60881e+02 3.35825e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60217e+04 -2.04077e+03 -2.59025e+05 6.30752e+02 -1.44042e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53393e+04 -8.87030e+04 9.40862e+05 2.96208e+02 -3.16161e+02 Constr. rmsd 3.05148e-06 DD step 27009999 vol min/aver 0.319 load imb.: force 9.3% pme mesh/force 1.130 Step Time 27010000 54020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60087e+03 2.44732e+04 1.78850e+04 1.86959e+02 3.50274e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58858e+04 -1.64118e+03 -2.59331e+05 6.59737e+02 -1.43778e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56479e+04 -8.81300e+04 9.40872e+05 2.97859e+02 9.32857e+01 Constr. rmsd 2.96429e-06 DD step 27010999 vol min/aver 0.302 load imb.: force 11.0% pme mesh/force 1.106 Step Time 27011000 54022.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51763e+03 2.44729e+04 1.80332e+04 1.91972e+02 3.39873e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58431e+04 -1.81952e+03 -2.58788e+05 6.58322e+02 -1.43492e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58300e+04 -8.76618e+04 9.40979e+05 2.98834e+02 1.99881e+02 Constr. rmsd 3.02381e-06 DD step 27011999 vol min/aver 0.315 load imb.: force 11.3% pme mesh/force 1.090 Step Time 27012000 54024.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40655e+03 2.47133e+04 1.80729e+04 1.81246e+02 3.33843e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58607e+04 -2.03206e+03 -2.58892e+05 6.53492e+02 -1.43698e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49884e+04 -8.87093e+04 9.41133e+05 2.94330e+02 2.26597e+02 Constr. rmsd 3.03486e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27012999 vol min/aver 0.297! load imb.: force 9.5% pme mesh/force 1.078 Step Time 27013000 54026.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44318e+03 2.39399e+04 1.79975e+04 2.16443e+02 3.54645e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61616e+04 -2.54840e+03 -2.58647e+05 6.17589e+02 -1.44273e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45977e+04 -8.96750e+04 9.41055e+05 2.92238e+02 2.76323e+02 Constr. rmsd 3.07441e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27013999 vol min/aver 0.315! load imb.: force 11.8% pme mesh/force 1.103 Step Time 27014000 54028.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42774e+03 2.43179e+04 1.79359e+04 2.15097e+02 3.35688e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57956e+04 -2.96626e+03 -2.58280e+05 6.18539e+02 -1.44579e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58219e+04 -8.87571e+04 9.41209e+05 2.98791e+02 -4.26964e+02 Constr. rmsd 2.99483e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27014999 vol min/aver 0.346! load imb.: force 8.4% pme mesh/force 1.140 Step Time 27015000 54030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43130e+03 2.41822e+04 1.78808e+04 2.20913e+02 3.49376e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60661e+04 -1.86448e+03 -2.59261e+05 6.65558e+02 -1.44185e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56205e+04 -8.85648e+04 9.41137e+05 2.97713e+02 2.25776e+02 Constr. rmsd 2.98990e-06 Writing checkpoint, step 27015100 at Thu Mar 9 17:35:43 2023 DD load balancing is limited by minimum cell size in dimension Y DD step 27015999 vol min/aver 0.353! load imb.: force 8.6% pme mesh/force 1.095 Step Time 27016000 54032.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38071e+03 2.45465e+04 1.81441e+04 2.37668e+02 3.42509e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61411e+04 -2.09873e+03 -2.59336e+05 6.30423e+02 -1.43929e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46304e+04 -8.92987e+04 9.41087e+05 2.92413e+02 -6.28327e+01 Constr. rmsd 3.00376e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27016999 vol min/aver 0.329! load imb.: force 13.9% pme mesh/force 1.080 Step Time 27017000 54034.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52073e+03 2.47786e+04 1.80154e+04 1.48655e+02 3.39412e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61208e+04 -2.13436e+03 -2.58655e+05 6.54750e+02 -1.43157e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56533e+04 -8.75032e+04 9.41109e+05 2.97889e+02 -3.40813e+02 Constr. rmsd 3.02724e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27017999 vol min/aver 0.318! load imb.: force 10.3% pme mesh/force 1.130 Step Time 27018000 54036.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34433e+03 2.46950e+04 1.81576e+04 2.06515e+02 3.52769e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60740e+04 -2.62561e+03 -2.57993e+05 6.01996e+02 -1.43011e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49317e+04 -8.80794e+04 9.41177e+05 2.94026e+02 1.49272e+02 Constr. rmsd 2.92051e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27018999 vol min/aver 0.319! load imb.: force 11.5% pme mesh/force 1.047 Step Time 27019000 54038.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35332e+03 2.44525e+04 1.78782e+04 1.66249e+02 3.40940e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60124e+04 -2.14837e+03 -2.58684e+05 5.97475e+02 -1.43963e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55434e+04 -8.84192e+04 9.41153e+05 2.97300e+02 1.67104e+02 Constr. rmsd 2.94097e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27019999 vol min/aver 0.357! load imb.: force 8.8% pme mesh/force 1.118 Step Time 27020000 54040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61359e+03 2.41138e+04 1.79716e+04 1.75522e+02 3.37296e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61997e+04 -2.24804e+03 -2.59000e+05 6.45390e+02 -1.44156e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55448e+04 -8.86108e+04 9.41238e+05 2.97308e+02 -5.84213e+02 Constr. rmsd 2.86335e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27020999 vol min/aver 0.357! load imb.: force 11.4% pme mesh/force 1.101 Step Time 27021000 54042.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32636e+03 2.39652e+04 1.80566e+04 1.82476e+02 3.43309e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60966e+04 -1.72985e+03 -2.59253e+05 6.08344e+02 -1.44315e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48944e+04 -8.94202e+04 9.41382e+05 2.93826e+02 -2.44920e+02 Constr. rmsd 3.03918e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27021999 vol min/aver 0.346! load imb.: force 11.7% pme mesh/force 1.111 Step Time 27022000 54044.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41457e+03 2.45662e+04 1.79526e+04 1.75881e+02 3.45945e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60749e+04 -2.59148e+03 -2.58863e+05 6.26917e+02 -1.44184e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55756e+04 -8.86088e+04 9.41466e+05 2.97473e+02 6.04746e+01 Constr. rmsd 3.06636e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27022999 vol min/aver 0.362! load imb.: force 9.7% pme mesh/force 1.125 Step Time 27023000 54046.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46378e+03 2.40787e+04 1.80051e+04 1.93394e+02 3.49348e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60473e+04 -2.41089e+03 -2.58806e+05 6.44600e+02 -1.44291e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47896e+04 -8.95012e+04 9.41382e+05 2.93265e+02 2.60192e+02 Constr. rmsd 2.93183e-06 DD step 27023999 vol min/aver 0.373 load imb.: force 9.9% pme mesh/force 1.129 Step Time 27024000 54048.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67038e+03 2.42626e+04 1.79041e+04 1.77422e+02 3.46766e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59679e+04 -1.03494e+03 -2.60195e+05 6.45797e+02 -1.44134e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58850e+04 -8.82493e+04 9.41468e+05 2.99129e+02 2.22121e+02 Constr. rmsd 3.10769e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27024999 vol min/aver 0.358! load imb.: force 9.3% pme mesh/force 1.088 Step Time 27025000 54050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44145e+03 2.44179e+04 1.81888e+04 1.82280e+02 3.54349e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59512e+04 -2.26326e+03 -2.59159e+05 6.47629e+02 -1.44049e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57365e+04 -8.83129e+04 9.41537e+05 2.98334e+02 -9.08080e+01 Constr. rmsd 2.96670e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27025999 vol min/aver 0.363! load imb.: force 10.5% pme mesh/force 1.085 Step Time 27026000 54052.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39280e+03 2.42847e+04 1.79016e+04 1.78857e+02 3.38689e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62366e+04 -1.81182e+03 -2.59656e+05 6.53379e+02 -1.44433e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50594e+04 -8.93737e+04 9.41403e+05 2.94710e+02 -2.39337e+02 Constr. rmsd 3.02796e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27026999 vol min/aver 0.364! load imb.: force 10.8% pme mesh/force 1.076 Step Time 27027000 54054.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39516e+03 2.45478e+04 1.78392e+04 1.61087e+02 3.40624e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58643e+04 -2.61732e+03 -2.57979e+05 6.20462e+02 -1.43762e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55035e+04 -8.82586e+04 9.41420e+05 2.97087e+02 -1.35598e+02 Constr. rmsd 2.99462e-06 DD step 27027999 vol min/aver 0.356 load imb.: force 10.7% pme mesh/force 1.103 Step Time 27028000 54056.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44400e+03 2.41473e+04 1.80023e+04 1.79759e+02 3.35507e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56519e+04 -2.10653e+03 -2.58079e+05 6.46464e+02 -1.43758e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55098e+04 -8.82485e+04 9.41379e+05 2.97120e+02 1.56323e+02 Constr. rmsd 3.13181e-06 DD step 27028999 vol min/aver 0.355 load imb.: force 13.2% pme mesh/force 1.071 Step Time 27029000 54058.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53762e+03 2.44787e+04 1.78705e+04 2.15960e+02 3.33941e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59807e+04 -2.26375e+03 -2.58077e+05 6.28810e+02 -1.43289e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58260e+04 -8.74633e+04 9.41468e+05 2.98813e+02 -5.06918e+02 Constr. rmsd 3.00530e-06 DD step 27029999 vol min/aver 0.372 load imb.: force 8.7% pme mesh/force 1.123 Step Time 27030000 54060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59362e+03 2.43045e+04 1.80519e+04 2.06911e+02 3.36318e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55366e+04 -2.42217e+03 -2.57284e+05 6.50177e+02 -1.42999e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55990e+04 -8.74000e+04 9.41465e+05 2.97598e+02 -3.43197e+02 Constr. rmsd 3.00025e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27030999 vol min/aver 0.360! load imb.: force 10.7% pme mesh/force 1.111 Step Time 27031000 54062.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55307e+03 2.47267e+04 1.80367e+04 1.55640e+02 3.47070e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57998e+04 -1.72356e+03 -2.58651e+05 6.65288e+02 -1.42966e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57351e+04 -8.72311e+04 9.41589e+05 2.98326e+02 1.91836e+02 Constr. rmsd 2.98007e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27031999 vol min/aver 0.354! load imb.: force 13.6% pme mesh/force 1.059 Step Time 27032000 54064.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65431e+03 2.44505e+04 1.79896e+04 1.77673e+02 3.46530e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59052e+04 -2.18294e+03 -2.58887e+05 6.27968e+02 -1.43800e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57434e+04 -8.80562e+04 9.41672e+05 2.98371e+02 -1.06621e+02 Constr. rmsd 2.93533e-06 DD step 27032999 vol min/aver 0.349 load imb.: force 11.8% pme mesh/force 1.048 Step Time 27033000 54066.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66559e+03 2.41019e+04 1.80588e+04 1.46752e+02 3.44322e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57265e+04 -2.63644e+03 -2.58048e+05 6.12541e+02 -1.43929e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54570e+04 -8.84721e+04 9.41700e+05 2.96837e+02 -2.80972e+02 Constr. rmsd 3.15539e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27033999 vol min/aver 0.348! load imb.: force 12.8% pme mesh/force 1.037 Step Time 27034000 54068.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46168e+03 2.44081e+04 1.79783e+04 1.78469e+02 3.51030e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59539e+04 -1.55292e+03 -2.59021e+05 6.11829e+02 -1.43472e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52916e+04 -8.81800e+04 9.41699e+05 2.95952e+02 2.31522e+02 Constr. rmsd 2.86531e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27034999 vol min/aver 0.375! load imb.: force 9.1% pme mesh/force 1.051 Step Time 27035000 54070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55693e+03 2.43028e+04 1.80657e+04 1.82449e+02 3.38894e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59955e+04 -1.85091e+03 -2.58974e+05 6.19459e+02 -1.43713e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51289e+04 -8.85839e+04 9.41792e+05 2.95082e+02 -2.34758e+02 Constr. rmsd 2.98726e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27035999 vol min/aver 0.358! load imb.: force 9.2% pme mesh/force 1.090 Step Time 27036000 54072.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50768e+03 2.42614e+04 1.80435e+04 1.86657e+02 3.40089e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60628e+04 -1.22611e+03 -2.59842e+05 6.42801e+02 -1.43962e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46310e+04 -8.93309e+04 9.41958e+05 2.92417e+02 1.45938e+02 Constr. rmsd 3.12037e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27036999 vol min/aver 0.359! load imb.: force 12.3% pme mesh/force 1.065 Step Time 27037000 54074.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59691e+03 2.41739e+04 1.78869e+04 1.76970e+02 3.40702e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63763e+04 -2.05497e+03 -2.59527e+05 6.21534e+02 -1.44342e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51534e+04 -8.91891e+04 9.41966e+05 2.95213e+02 -9.13560e+01 Constr. rmsd 2.95648e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27037999 vol min/aver 0.354! load imb.: force 9.9% pme mesh/force 1.088 Step Time 27038000 54076.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58666e+03 2.40985e+04 1.79177e+04 1.83885e+02 3.40159e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61370e+04 -1.43338e+03 -2.60458e+05 6.77082e+02 -1.44889e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48853e+04 -9.00033e+04 9.41989e+05 2.93778e+02 1.53900e+01 Constr. rmsd 2.96941e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27038999 vol min/aver 0.378! load imb.: force 8.4% pme mesh/force 1.099 Step Time 27039000 54078.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49934e+03 2.40120e+04 1.78729e+04 1.99074e+02 3.38423e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61327e+04 -2.02585e+03 -2.59296e+05 6.63016e+02 -1.44558e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45295e+04 -9.00287e+04 9.41996e+05 2.91873e+02 -3.48153e+01 Constr. rmsd 2.96096e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27039999 vol min/aver 0.370! load imb.: force 7.5% pme mesh/force 1.077 Step Time 27040000 54080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56557e+03 2.42299e+04 1.78628e+04 1.64189e+02 3.39525e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61349e+04 -2.26961e+03 -2.59061e+05 6.32380e+02 -1.44346e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50311e+04 -8.93147e+04 9.42013e+05 2.94558e+02 -2.38138e+02 Constr. rmsd 3.09396e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27040999 vol min/aver 0.355! load imb.: force 8.7% pme mesh/force 1.073 Step Time 27041000 54082.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45253e+03 2.43671e+04 1.79694e+04 1.90675e+02 3.47914e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58613e+04 -2.01101e+03 -2.59078e+05 6.43462e+02 -1.44126e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52295e+04 -8.88963e+04 9.42071e+05 2.95620e+02 1.79503e+02 Constr. rmsd 2.87207e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27041999 vol min/aver 0.339! load imb.: force 9.8% pme mesh/force 1.079 Step Time 27042000 54084.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48924e+03 2.40318e+04 1.77954e+04 1.60997e+02 3.48495e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60253e+04 -1.98297e+03 -2.59575e+05 6.50462e+02 -1.44920e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48504e+04 -9.00699e+04 9.42237e+05 2.93591e+02 3.87683e+02 Constr. rmsd 2.95599e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27042999 vol min/aver 0.340! load imb.: force 10.7% pme mesh/force 1.086 Step Time 27043000 54086.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42105e+03 2.40090e+04 1.79472e+04 1.63406e+02 3.51876e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63390e+04 -2.89280e+03 -2.58799e+05 6.40088e+02 -1.44653e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50229e+04 -8.96304e+04 9.42338e+05 2.94514e+02 -3.36050e+01 Constr. rmsd 3.07775e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27043999 vol min/aver 0.348! load imb.: force 13.0% pme mesh/force 1.083 Step Time 27044000 54088.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61828e+03 2.42591e+04 1.79497e+04 1.68018e+02 3.40835e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61624e+04 -2.16530e+03 -2.59177e+05 6.25369e+02 -1.44151e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50612e+04 -8.90898e+04 9.42344e+05 2.94719e+02 3.36572e+02 Constr. rmsd 2.92511e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27044999 vol min/aver 0.362! load imb.: force 10.9% pme mesh/force 1.055 Step Time 27045000 54090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44436e+03 2.46630e+04 1.78669e+04 1.92928e+02 3.39055e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59949e+04 -2.38313e+03 -2.59280e+05 6.64401e+02 -1.44446e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54854e+04 -8.89611e+04 9.42382e+05 2.96990e+02 -4.19260e+02 Constr. rmsd 2.90246e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27045999 vol min/aver 0.371! load imb.: force 10.5% pme mesh/force 1.099 Step Time 27046000 54092.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57390e+03 2.43912e+04 1.78353e+04 1.75636e+02 3.53530e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61512e+04 -1.53777e+03 -2.58863e+05 6.19147e+02 -1.43119e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57127e+04 -8.74066e+04 9.42392e+05 2.98206e+02 1.47067e+02 Constr. rmsd 2.96071e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27046999 vol min/aver 0.359! load imb.: force 12.4% pme mesh/force 1.056 Step Time 27047000 54094.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54403e+03 2.43882e+04 1.79213e+04 1.90058e+02 3.63980e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61767e+04 -1.98073e+03 -2.59267e+05 6.19748e+02 -1.43768e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57907e+04 -8.79771e+04 9.42407e+05 2.98624e+02 -6.14292e+00 Constr. rmsd 3.10501e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27047999 vol min/aver 0.370! load imb.: force 8.5% pme mesh/force 1.086 Step Time 27048000 54096.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33474e+03 2.41953e+04 1.80800e+04 2.27516e+02 3.51640e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59111e+04 -2.18079e+03 -2.59035e+05 6.21357e+02 -1.44330e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54015e+04 -8.89282e+04 9.42325e+05 2.96541e+02 2.25868e+02 Constr. rmsd 3.10621e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27048999 vol min/aver 0.374! load imb.: force 11.5% pme mesh/force 1.039 Step Time 27049000 54098.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55736e+03 2.42198e+04 1.79724e+04 1.99675e+02 3.49921e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59584e+04 -2.11199e+03 -2.59204e+05 6.36750e+02 -1.44272e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47252e+04 -8.95473e+04 9.42466e+05 2.92921e+02 7.24044e+01 Constr. rmsd 2.91471e-06 DD step 27049999 vol min/aver 0.377 load imb.: force 10.3% pme mesh/force 1.076 Step Time 27050000 54100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61184e+03 2.43025e+04 1.78934e+04 1.75565e+02 3.40615e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60376e+04 -2.04130e+03 -2.60211e+05 6.13705e+02 -1.45212e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47116e+04 -9.05000e+04 9.42660e+05 2.92848e+02 -2.48603e+02 Constr. rmsd 2.82555e-06 DD step 27050999 vol min/aver 0.351 load imb.: force 16.1% pme mesh/force 1.018 Step Time 27051000 54102.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56437e+03 2.43063e+04 1.80625e+04 1.77072e+02 3.45210e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62702e+04 -3.06300e+03 -2.59303e+05 7.02395e+02 -1.44831e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43895e+04 -9.04413e+04 9.42658e+05 2.91124e+02 2.05580e+02 Constr. rmsd 2.97669e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27051999 vol min/aver 0.370! load imb.: force 13.1% pme mesh/force 1.074 Step Time 27052000 54104.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37203e+03 2.39943e+04 1.79592e+04 1.84900e+02 3.49298e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60365e+04 -1.57669e+03 -2.60345e+05 6.11814e+02 -1.45270e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58366e+04 -8.94335e+04 9.42515e+05 2.98869e+02 1.11575e+02 Constr. rmsd 3.07658e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27052999 vol min/aver 0.376! load imb.: force 13.2% pme mesh/force 1.023 Step Time 27053000 54106.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38919e+03 2.39991e+04 1.80522e+04 1.74060e+02 3.33230e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61141e+04 -2.33193e+03 -2.59813e+05 6.03319e+02 -1.45481e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48313e+04 -9.06496e+04 9.42556e+05 2.93488e+02 2.60885e+02 Constr. rmsd 2.85270e-06 DD step 27053999 vol min/aver 0.380 load imb.: force 11.0% pme mesh/force 1.056 Step Time 27054000 54108.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29544e+03 2.44219e+04 1.79024e+04 1.89477e+02 3.43043e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61671e+04 -1.77664e+03 -2.59830e+05 6.49809e+02 -1.44550e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49928e+04 -8.95569e+04 9.42614e+05 2.94353e+02 4.47902e+02 Constr. rmsd 2.96943e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27054999 vol min/aver 0.373! load imb.: force 10.2% pme mesh/force 1.034 Step Time 27055000 54110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44231e+03 2.41911e+04 1.79908e+04 1.96153e+02 3.48066e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61561e+04 -1.66315e+03 -2.59790e+05 6.73137e+02 -1.44323e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50257e+04 -8.92970e+04 9.42692e+05 2.94529e+02 5.31371e+02 Constr. rmsd 2.99226e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27055999 vol min/aver 0.365! load imb.: force 12.6% pme mesh/force 1.073 Step Time 27056000 54112.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60068e+03 2.40867e+04 1.79253e+04 1.80656e+02 3.35706e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58695e+04 -2.40032e+03 -2.58833e+05 6.42302e+02 -1.44571e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53357e+04 -8.92358e+04 9.42608e+05 2.96188e+02 -5.62240e+02 Constr. rmsd 3.01696e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27056999 vol min/aver 0.381! load imb.: force 9.9% pme mesh/force 1.040 Step Time 27057000 54114.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53846e+03 2.45636e+04 1.78725e+04 2.07496e+02 3.40493e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60979e+04 -2.25572e+03 -2.59167e+05 6.20653e+02 -1.44117e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52871e+04 -8.88303e+04 9.42857e+05 2.95928e+02 -1.31783e+02 Constr. rmsd 3.02158e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27057999 vol min/aver 0.363! load imb.: force 12.0% pme mesh/force 1.071 Step Time 27058000 54116.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42480e+03 2.42038e+04 1.79241e+04 1.52224e+02 3.44394e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59918e+04 -1.91289e+03 -2.59560e+05 6.66970e+02 -1.44665e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55726e+04 -8.90923e+04 9.42779e+05 2.97456e+02 2.50512e+02 Constr. rmsd 2.88838e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27058999 vol min/aver 0.368! load imb.: force 8.3% pme mesh/force 1.049 Step Time 27059000 54118.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42178e+03 2.45175e+04 1.79638e+04 1.74701e+02 3.30897e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61466e+04 -1.44896e+03 -2.59940e+05 6.63667e+02 -1.44192e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44865e+04 -8.97053e+04 9.42946e+05 2.91643e+02 5.77941e+02 Constr. rmsd 3.06533e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27059999 vol min/aver 0.360! load imb.: force 9.6% pme mesh/force 1.047 Step Time 27060000 54120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57484e+03 2.43738e+04 1.80349e+04 1.99509e+02 3.43476e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62905e+04 -2.59004e+03 -2.58974e+05 6.20675e+02 -1.44035e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58504e+04 -8.81844e+04 9.43004e+05 2.98943e+02 -5.18968e+02 Constr. rmsd 2.90918e-06 DD step 27060999 vol min/aver 0.355 load imb.: force 10.8% pme mesh/force 1.040 Step Time 27061000 54122.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39873e+03 2.40133e+04 1.77705e+04 1.65389e+02 3.44728e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62165e+04 -2.51912e+03 -2.58884e+05 6.87931e+02 -1.44703e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54708e+04 -8.92322e+04 9.43083e+05 2.96912e+02 2.88630e+02 Constr. rmsd 2.99262e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27061999 vol min/aver 0.346! load imb.: force 11.2% pme mesh/force 1.086 Step Time 27062000 54124.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57510e+03 2.43990e+04 1.79601e+04 2.41271e+02 3.34121e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63267e+04 -2.24634e+03 -2.59576e+05 6.42480e+02 -1.44336e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47809e+04 -8.95551e+04 9.43131e+05 2.93219e+02 -3.73516e+02 Constr. rmsd 2.81966e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27062999 vol min/aver 0.350! load imb.: force 10.3% pme mesh/force 1.048 Step Time 27063000 54126.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67201e+03 2.42896e+04 1.78026e+04 1.81656e+02 3.39573e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62454e+04 -2.09735e+03 -2.59483e+05 6.59890e+02 -1.44334e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54186e+04 -8.89154e+04 9.43042e+05 2.96632e+02 -5.38643e+02 Constr. rmsd 3.13934e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27063999 vol min/aver 0.356! load imb.: force 12.2% pme mesh/force 1.075 Step Time 27064000 54128.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29129e+03 2.45441e+04 1.78410e+04 1.34438e+02 3.50447e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61310e+04 -2.20198e+03 -2.59121e+05 6.61203e+02 -1.44216e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59717e+04 -8.82441e+04 9.42950e+05 2.99593e+02 1.16031e+02 Constr. rmsd 2.98893e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27064999 vol min/aver 0.352! load imb.: force 10.4% pme mesh/force 1.052 Step Time 27065000 54130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34709e+03 2.45130e+04 1.80127e+04 1.96887e+02 3.42351e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62586e+04 -1.44675e+03 -2.60741e+05 6.29412e+02 -1.44806e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58852e+04 -8.89212e+04 9.43000e+05 2.99130e+02 2.88058e+02 Constr. rmsd 2.99873e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27065999 vol min/aver 0.336! load imb.: force 10.6% pme mesh/force 1.050 Step Time 27066000 54132.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56553e+03 2.48613e+04 1.79329e+04 1.95425e+02 3.35378e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59653e+04 -2.23131e+03 -2.57934e+05 6.47607e+02 -1.42644e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48542e+04 -8.77896e+04 9.42994e+05 2.93611e+02 2.97826e+01 Constr. rmsd 2.97243e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27066999 vol min/aver 0.355! load imb.: force 9.5% pme mesh/force 1.070 Step Time 27067000 54134.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27762e+03 2.44237e+04 1.80417e+04 1.75430e+02 3.44825e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59043e+04 -2.08997e+03 -2.58963e+05 6.25227e+02 -1.44157e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55319e+04 -8.86250e+04 9.42966e+05 2.97239e+02 2.72254e+02 Constr. rmsd 2.93114e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27067999 vol min/aver 0.339! load imb.: force 12.6% pme mesh/force 1.084 Step Time 27068000 54136.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46545e+03 2.41782e+04 1.78060e+04 1.86326e+02 3.41471e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60557e+04 -2.30621e+03 -2.58743e+05 6.44409e+02 -1.44299e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54126e+04 -8.88859e+04 9.42932e+05 2.96600e+02 6.86646e+01 Constr. rmsd 2.94751e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27068999 vol min/aver 0.358! load imb.: force 12.7% pme mesh/force 1.026 Step Time 27069000 54138.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51482e+03 2.44190e+04 1.78758e+04 1.50073e+02 3.30592e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59866e+04 -2.05193e+03 -2.59355e+05 5.87442e+02 -1.44567e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46994e+04 -8.98675e+04 9.43022e+05 2.92783e+02 -2.90589e+02 Constr. rmsd 2.92096e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27069999 vol min/aver 0.369! load imb.: force 10.6% pme mesh/force 1.070 Step Time 27070000 54140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.20016e+03 2.40087e+04 1.77782e+04 1.83196e+02 3.45329e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59501e+04 -2.07073e+03 -2.58868e+05 6.53448e+02 -1.44711e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56216e+04 -8.90896e+04 9.42962e+05 2.97719e+02 4.42227e+02 Constr. rmsd 2.93012e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27070999 vol min/aver 0.377! load imb.: force 11.1% pme mesh/force 1.040 Step Time 27071000 54142.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49573e+03 2.46564e+04 1.78313e+04 1.69047e+02 3.33230e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59740e+04 -1.18916e+03 -2.59582e+05 6.31853e+02 -1.43681e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55877e+04 -8.80933e+04 9.43155e+05 2.97537e+02 -2.53464e+02 Constr. rmsd 3.06616e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27071999 vol min/aver 0.367! load imb.: force 12.2% pme mesh/force 1.031 Step Time 27072000 54144.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70090e+03 2.46880e+04 1.77955e+04 2.62659e+02 3.46310e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60140e+04 -2.24596e+03 -2.58817e+05 6.38870e+02 -1.43500e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53068e+04 -8.81931e+04 9.43420e+05 2.96034e+02 -1.00259e+02 Constr. rmsd 3.05907e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27072999 vol min/aver 0.368! load imb.: force 12.0% pme mesh/force 1.100 Step Time 27073000 54146.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40302e+03 2.43308e+04 1.78977e+04 2.37206e+02 3.37374e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58423e+04 -1.89841e+03 -2.59183e+05 6.46942e+02 -1.44349e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52677e+04 -8.90815e+04 9.43302e+05 2.95825e+02 -8.76545e+01 Constr. rmsd 2.91379e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27073999 vol min/aver 0.353! load imb.: force 8.4% pme mesh/force 1.126 Step Time 27074000 54148.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54030e+03 2.48520e+04 1.78471e+04 1.63040e+02 3.46290e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58271e+04 -2.93061e+03 -2.57253e+05 6.32019e+02 -1.42859e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.66588e+04 -8.62001e+04 9.43328e+05 3.03270e+02 -4.19951e+02 Constr. rmsd 3.19733e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27074999 vol min/aver 0.365! load imb.: force 9.3% pme mesh/force 1.081 Step Time 27075000 54150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.84218e+03 2.48588e+04 1.80899e+04 1.92509e+02 3.47628e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59218e+04 -2.94642e+03 -2.56642e+05 6.13953e+02 -1.41593e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63498e+04 -8.52428e+04 9.43382e+05 3.01616e+02 7.43674e+01 Constr. rmsd 3.24070e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27075999 vol min/aver 0.353! load imb.: force 11.5% pme mesh/force 1.072 Step Time 27076000 54152.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68749e+03 2.41998e+04 1.78654e+04 1.65710e+02 3.43529e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60392e+04 -2.54098e+03 -2.58304e+05 6.93193e+02 -1.43758e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58871e+04 -8.78713e+04 9.43501e+05 2.99140e+02 -5.96450e+01 Constr. rmsd 2.90044e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27076999 vol min/aver 0.362! load imb.: force 9.4% pme mesh/force 1.058 Step Time 27077000 54154.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55675e+03 2.46641e+04 1.79666e+04 1.77944e+02 3.56579e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62243e+04 -2.12676e+03 -2.58469e+05 6.50853e+02 -1.42790e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55979e+04 -8.71919e+04 9.43681e+05 2.97592e+02 1.10116e+02 Constr. rmsd 2.93739e-06 DD step 27077999 vol min/aver 0.359 load imb.: force 13.5% pme mesh/force 1.061 Step Time 27078000 54156.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43556e+03 2.43372e+04 1.79891e+04 1.77844e+02 3.45283e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60630e+04 -2.58549e+03 -2.58414e+05 6.22864e+02 -1.43921e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60261e+04 -8.78953e+04 9.43563e+05 2.99884e+02 -1.14160e+02 Constr. rmsd 2.99996e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27078999 vol min/aver 0.361! load imb.: force 13.4% pme mesh/force 1.048 Step Time 27079000 54158.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52370e+03 2.41987e+04 1.81501e+04 2.12499e+02 3.46460e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59407e+04 -1.68547e+03 -2.59471e+05 6.13066e+02 -1.44053e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61391e+04 -8.79138e+04 9.43667e+05 3.00489e+02 4.21272e+02 Constr. rmsd 3.05091e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27079999 vol min/aver 0.370! load imb.: force 11.8% pme mesh/force 1.085 Step Time 27080000 54160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36403e+03 2.46949e+04 1.80133e+04 2.03114e+02 3.38543e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59285e+04 -2.37234e+03 -2.58507e+05 6.45042e+02 -1.43645e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56899e+04 -8.79548e+04 9.43729e+05 2.98084e+02 -2.77919e+02 Constr. rmsd 3.00649e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27080999 vol min/aver 0.363! load imb.: force 10.5% pme mesh/force 1.104 Step Time 27081000 54162.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.80202e+03 2.42681e+04 1.79580e+04 2.18122e+02 3.45396e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60423e+04 -2.11196e+03 -2.59052e+05 6.47828e+02 -1.43774e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54103e+04 -8.83633e+04 9.43708e+05 2.96588e+02 -2.04746e+02 Constr. rmsd 2.96901e-06 DD step 27081999 vol min/aver 0.372 load imb.: force 9.5% pme mesh/force 1.075 Step Time 27082000 54164.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43635e+03 2.40994e+04 1.79908e+04 1.92139e+02 3.49176e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58538e+04 -2.22419e+03 -2.58762e+05 5.83761e+02 -1.44338e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53833e+04 -8.89548e+04 9.43742e+05 2.96443e+02 1.34955e+02 Constr. rmsd 3.01188e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27082999 vol min/aver 0.360! load imb.: force 10.0% pme mesh/force 1.042 Step Time 27083000 54166.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63943e+03 2.44023e+04 1.79372e+04 1.65949e+02 3.39395e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56691e+04 -2.19049e+03 -2.59450e+05 6.45024e+02 -1.44787e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53972e+04 -8.93902e+04 9.43806e+05 2.96518e+02 -3.16226e+02 Constr. rmsd 3.00927e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27083999 vol min/aver 0.363! load imb.: force 11.0% pme mesh/force 1.093 Step Time 27084000 54168.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38764e+03 2.42567e+04 1.78331e+04 2.17338e+02 3.51297e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57903e+04 -1.67122e+03 -2.59844e+05 6.79460e+02 -1.44838e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62364e+04 -8.86016e+04 9.43719e+05 3.01009e+02 4.37633e+02 Constr. rmsd 3.01819e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27084999 vol min/aver 0.370! load imb.: force 10.8% pme mesh/force 1.103 Step Time 27085000 54170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54062e+03 2.45504e+04 1.79707e+04 1.77599e+02 3.51511e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59354e+04 -2.16638e+03 -2.59798e+05 6.16953e+02 -1.44658e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45820e+04 -9.00759e+04 9.44003e+05 2.92154e+02 -1.10046e+02 Constr. rmsd 2.87100e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27085999 vol min/aver 0.382! load imb.: force 9.5% pme mesh/force 1.092 Step Time 27086000 54172.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61310e+03 2.45683e+04 1.81309e+04 1.84236e+02 3.49290e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56921e+04 -2.41808e+03 -2.58691e+05 6.24371e+02 -1.43803e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45910e+04 -8.92122e+04 9.43936e+05 2.92202e+02 -3.98469e+00 Constr. rmsd 3.10145e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27086999 vol min/aver 0.358! load imb.: force 10.7% pme mesh/force 1.067 Step Time 27087000 54174.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50320e+03 2.42803e+04 1.80943e+04 1.85837e+02 3.35504e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55578e+04 -2.38775e+03 -2.58369e+05 6.29014e+02 -1.44151e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45419e+04 -8.96092e+04 9.43952e+05 2.91940e+02 1.66326e+02 Constr. rmsd 2.90637e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27087999 vol min/aver 0.364! load imb.: force 9.8% pme mesh/force 1.061 Step Time 27088000 54176.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53591e+03 2.43821e+04 1.81223e+04 2.02726e+02 3.32326e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55959e+04 -1.82555e+03 -2.59688e+05 6.37192e+02 -1.44714e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55996e+04 -8.91142e+04 9.44026e+05 2.97601e+02 2.21336e+02 Constr. rmsd 3.01805e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27088999 vol min/aver 0.372! load imb.: force 12.2% pme mesh/force 1.082 Step Time 27089000 54178.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32666e+03 2.43821e+04 1.79346e+04 1.67427e+02 3.41647e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57137e+04 -2.60235e+03 -2.58639e+05 6.39235e+02 -1.44661e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50009e+04 -8.96605e+04 9.43992e+05 2.94397e+02 -3.77006e+02 Constr. rmsd 2.98719e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27089999 vol min/aver 0.374! load imb.: force 12.5% pme mesh/force 1.094 Step Time 27090000 54180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46097e+03 2.43290e+04 1.80037e+04 1.82101e+02 3.36825e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56578e+04 -1.78849e+03 -2.59952e+05 6.35306e+02 -1.45103e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48408e+04 -9.02624e+04 9.44006e+05 2.93540e+02 -1.27018e+02 Constr. rmsd 2.86408e-06 DD step 27090999 vol min/aver 0.360 load imb.: force 12.6% pme mesh/force 1.068 Step Time 27091000 54182.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69859e+03 2.42055e+04 1.80059e+04 1.77533e+02 3.52400e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55959e+04 -1.91742e+03 -2.59616e+05 5.78539e+02 -1.44747e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58247e+04 -8.89228e+04 9.44178e+05 2.98806e+02 1.45684e+02 Constr. rmsd 2.89245e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27091999 vol min/aver 0.374! load imb.: force 11.4% pme mesh/force 1.063 Step Time 27092000 54184.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46721e+03 2.42528e+04 1.79405e+04 2.09200e+02 3.44626e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57351e+04 -1.93036e+03 -2.59577e+05 6.33230e+02 -1.44824e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53873e+04 -8.94362e+04 9.44096e+05 2.96465e+02 1.05440e+02 Constr. rmsd 2.96348e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27092999 vol min/aver 0.347! load imb.: force 12.9% pme mesh/force 1.092 Step Time 27093000 54186.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42052e+03 2.45839e+04 1.79946e+04 1.86107e+02 3.35637e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60116e+04 -1.94833e+03 -2.59392e+05 6.69316e+02 -1.44118e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62987e+04 -8.78195e+04 9.44200e+05 3.01343e+02 1.88078e+02 Constr. rmsd 2.96366e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27093999 vol min/aver 0.354! load imb.: force 10.1% pme mesh/force 1.069 Step Time 27094000 54188.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68618e+03 2.40873e+04 1.79344e+04 1.70974e+02 3.43201e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56940e+04 -2.61125e+03 -2.58321e+05 6.29647e+02 -1.44298e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52700e+04 -8.90276e+04 9.44104e+05 2.95837e+02 -2.36316e+02 Constr. rmsd 3.02516e-06 DD step 27094999 vol min/aver 0.369 load imb.: force 9.9% pme mesh/force 1.048 Step Time 27095000 54190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50200e+03 2.39868e+04 1.79446e+04 2.04213e+02 3.41640e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59579e+04 -2.51032e+03 -2.58325e+05 6.06285e+02 -1.44217e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52884e+04 -8.89290e+04 9.43990e+05 2.95935e+02 1.16417e+02 Constr. rmsd 3.06849e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27095999 vol min/aver 0.359! load imb.: force 18.7% pme mesh/force 1.051 Step Time 27096000 54192.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38065e+03 2.42578e+04 1.78596e+04 1.83165e+02 3.36325e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57842e+04 -1.87297e+03 -2.59364e+05 6.90521e+02 -1.44718e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51034e+04 -8.96141e+04 9.43995e+05 2.94945e+02 3.46186e+02 Constr. rmsd 2.89029e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27096999 vol min/aver 0.349! load imb.: force 14.7% pme mesh/force 1.105 Step Time 27097000 54194.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40824e+03 2.40756e+04 1.79197e+04 1.75642e+02 3.39202e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59575e+04 -1.90583e+03 -2.59511e+05 6.20909e+02 -1.44867e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56185e+04 -8.92488e+04 9.44071e+05 2.97702e+02 -3.16489e+02 Constr. rmsd 2.99297e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27097999 vol min/aver 0.334! load imb.: force 10.1% pme mesh/force 1.092 Step Time 27098000 54196.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35482e+03 2.43278e+04 1.82658e+04 1.72298e+02 3.43519e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56060e+04 -2.17760e+03 -2.59371e+05 6.40281e+02 -1.44747e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49581e+04 -8.97887e+04 9.44071e+05 2.94167e+02 -1.49878e+02 Constr. rmsd 2.90086e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27098999 vol min/aver 0.349! load imb.: force 11.5% pme mesh/force 1.126 Step Time 27099000 54198.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57263e+03 2.44832e+04 1.79943e+04 1.77945e+02 3.34962e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57362e+04 -2.26931e+03 -2.58023e+05 6.62105e+02 -1.43316e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55102e+04 -8.78057e+04 9.44071e+05 2.97123e+02 -4.61641e+02 Constr. rmsd 3.07518e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27099999 vol min/aver 0.345! load imb.: force 10.9% pme mesh/force 1.099 Step Time 27100000 54200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42061e+03 2.41895e+04 1.80606e+04 1.97792e+02 3.42398e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57964e+04 -2.56295e+03 -2.58972e+05 6.27989e+02 -1.44818e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61671e+04 -8.86508e+04 9.44057e+05 3.00639e+02 -1.96729e+02 Constr. rmsd 2.97391e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27100999 vol min/aver 0.364! load imb.: force 10.3% pme mesh/force 1.106 Step Time 27101000 54202.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53993e+03 2.44212e+04 1.81663e+04 1.82722e+02 3.40094e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56694e+04 -2.05723e+03 -2.58536e+05 5.99382e+02 -1.43613e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53039e+04 -8.83093e+04 9.44070e+05 2.96018e+02 4.51596e+01 Constr. rmsd 3.04948e-06 DD step 27101999 vol min/aver 0.366 load imb.: force 8.5% pme mesh/force 1.093 Step Time 27102000 54204.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47394e+03 2.43212e+04 1.78014e+04 1.58831e+02 3.42608e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55709e+04 -1.57635e+03 -2.59830e+05 6.29538e+02 -1.45025e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51679e+04 -8.98567e+04 9.44068e+05 2.95290e+02 2.25072e+02 Constr. rmsd 3.03828e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27102999 vol min/aver 0.372! load imb.: force 12.5% pme mesh/force 1.132 Step Time 27103000 54206.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37416e+03 2.39997e+04 1.81199e+04 1.37114e+02 3.54561e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58884e+04 -1.94680e+03 -2.59675e+05 6.22590e+02 -1.44934e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49896e+04 -8.99443e+04 9.44287e+05 2.94336e+02 -9.46288e+00 Constr. rmsd 3.00176e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27103999 vol min/aver 0.360! load imb.: force 11.7% pme mesh/force 1.068 Step Time 27104000 54208.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38798e+03 2.41098e+04 1.77873e+04 1.56787e+02 3.47186e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59269e+04 -2.08922e+03 -2.59187e+05 6.54517e+02 -1.44781e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43879e+04 -9.03930e+04 9.44358e+05 2.91115e+02 1.46017e+01 Constr. rmsd 2.89382e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27104999 vol min/aver 0.366! load imb.: force 8.6% pme mesh/force 1.109 Step Time 27105000 54210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36892e+03 2.44552e+04 1.79739e+04 2.07910e+02 3.48330e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58007e+04 -2.04058e+03 -2.59503e+05 5.98442e+02 -1.44655e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49412e+04 -8.97140e+04 9.44512e+05 2.94077e+02 3.06694e+02 Constr. rmsd 2.94649e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27105999 vol min/aver 0.348! load imb.: force 12.1% pme mesh/force 1.094 Step Time 27106000 54212.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47142e+03 2.39798e+04 1.78018e+04 1.98391e+02 3.51286e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60478e+04 -2.52573e+03 -2.59293e+05 6.20585e+02 -1.45186e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55091e+04 -8.96773e+04 9.44535e+05 2.97116e+02 7.03354e+01 Constr. rmsd 3.03520e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27106999 vol min/aver 0.334! load imb.: force 12.5% pme mesh/force 1.118 Step Time 27107000 54214.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43269e+03 2.38540e+04 1.77270e+04 1.66252e+02 3.44673e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58319e+04 -1.96671e+03 -2.59474e+05 6.32297e+02 -1.45350e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51142e+04 -9.02358e+04 9.44512e+05 2.95003e+02 4.58353e+02 Constr. rmsd 3.08681e-06 DD step 27107999 vol min/aver 0.350 load imb.: force 13.0% pme mesh/force 1.061 Step Time 27108000 54216.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57415e+03 2.40663e+04 1.80120e+04 2.25130e+02 3.47820e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57947e+04 -2.13964e+03 -2.59392e+05 6.30048e+02 -1.44751e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44258e+04 -9.03253e+04 9.44608e+05 2.91318e+02 1.66874e+02 Constr. rmsd 2.88305e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27108999 vol min/aver 0.357! load imb.: force 10.7% pme mesh/force 1.099 Step Time 27109000 54218.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38444e+03 2.42643e+04 1.79251e+04 2.14292e+02 3.40125e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58538e+04 -2.84664e+03 -2.58794e+05 5.93902e+02 -1.45004e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56317e+04 -8.93719e+04 9.44699e+05 2.97773e+02 -4.69815e+02 Constr. rmsd 3.02125e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27109999 vol min/aver 0.354! load imb.: force 10.6% pme mesh/force 1.137 Step Time 27110000 54220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41175e+03 2.42424e+04 1.80870e+04 1.62624e+02 3.43818e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60241e+04 -1.88406e+03 -2.59723e+05 6.55400e+02 -1.44586e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53176e+04 -8.92684e+04 9.44721e+05 2.96091e+02 2.09230e+02 Constr. rmsd 2.98760e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27110999 vol min/aver 0.341! load imb.: force 13.9% pme mesh/force 1.064 Step Time 27111000 54222.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37378e+03 2.43042e+04 1.79212e+04 1.83965e+02 3.52247e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59068e+04 -1.96435e+03 -2.59723e+05 6.12238e+02 -1.44863e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49560e+04 -8.99072e+04 9.44784e+05 2.94156e+02 6.09363e+02 Constr. rmsd 3.04843e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27111999 vol min/aver 0.358! load imb.: force 11.8% pme mesh/force 1.127 Step Time 27112000 54224.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48468e+03 2.42151e+04 1.79262e+04 2.25317e+02 3.62296e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60200e+04 -2.49744e+03 -2.58826e+05 6.42856e+02 -1.44186e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58050e+04 -8.83814e+04 9.44813e+05 2.98701e+02 2.66832e+02 Constr. rmsd 2.95439e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27112999 vol min/aver 0.353! load imb.: force 10.0% pme mesh/force 1.069 Step Time 27113000 54226.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52663e+03 2.43893e+04 1.81169e+04 1.78475e+02 3.49401e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59411e+04 -2.02032e+03 -2.59189e+05 5.96386e+02 -1.43966e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49478e+04 -8.90187e+04 9.44779e+05 2.94112e+02 2.72342e+02 Constr. rmsd 2.99654e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27113999 vol min/aver 0.354! load imb.: force 13.4% pme mesh/force 1.100 Step Time 27114000 54228.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51387e+03 2.43220e+04 1.78655e+04 1.63211e+02 3.41538e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58959e+04 -1.92342e+03 -2.58938e+05 5.87406e+02 -1.44098e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55457e+04 -8.85527e+04 9.44612e+05 2.97312e+02 4.52500e+02 Constr. rmsd 2.98457e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27114999 vol min/aver 0.318! load imb.: force 11.6% pme mesh/force 1.097 Step Time 27115000 54230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42630e+03 2.46134e+04 1.79068e+04 2.17066e+02 3.42037e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57365e+04 -1.89444e+03 -2.59390e+05 6.43981e+02 -1.44320e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51737e+04 -8.91466e+04 9.44894e+05 2.95322e+02 2.92287e+02 Constr. rmsd 3.13832e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27115999 vol min/aver 0.340! load imb.: force 10.7% pme mesh/force 1.090 Step Time 27116000 54232.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47487e+03 2.44037e+04 1.79279e+04 1.93926e+02 3.35790e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59369e+04 -1.84756e+03 -2.59562e+05 6.20614e+02 -1.44493e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53968e+04 -8.90965e+04 9.44981e+05 2.96515e+02 5.58685e+01 Constr. rmsd 3.01364e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27116999 vol min/aver 0.347! load imb.: force 12.4% pme mesh/force 1.080 Step Time 27117000 54234.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53311e+03 2.47140e+04 1.78494e+04 1.91691e+02 3.53419e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57550e+04 -2.18786e+03 -2.58898e+05 6.14173e+02 -1.43894e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55463e+04 -8.83477e+04 9.44864e+05 2.97316e+02 3.13312e+01 Constr. rmsd 3.06494e-06 DD step 27117999 vol min/aver 0.359 load imb.: force 8.4% pme mesh/force 1.098 Step Time 27118000 54236.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65262e+03 2.43098e+04 1.80771e+04 1.82821e+02 3.35728e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59592e+04 -2.75815e+03 -2.58045e+05 6.39832e+02 -1.43625e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56182e+04 -8.80067e+04 9.44896e+05 2.97701e+02 -5.78990e+02 Constr. rmsd 3.11675e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27118999 vol min/aver 0.331! load imb.: force 10.2% pme mesh/force 1.098 Step Time 27119000 54238.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62562e+03 2.43067e+04 1.78903e+04 1.93804e+02 3.42723e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56870e+04 -2.26664e+03 -2.58173e+05 6.33824e+02 -1.43676e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53857e+04 -8.82898e+04 9.44929e+05 2.96456e+02 -3.12683e+02 Constr. rmsd 2.92374e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27119999 vol min/aver 0.358! load imb.: force 13.0% pme mesh/force 1.105 Step Time 27120000 54240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.73256e+03 2.42814e+04 1.79683e+04 1.91304e+02 3.54564e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59934e+04 -2.21793e+03 -2.58661e+05 6.20170e+02 -1.43546e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57303e+04 -8.78160e+04 9.45003e+05 2.98300e+02 -4.12701e+01 Constr. rmsd 2.98876e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27120999 vol min/aver 0.366! load imb.: force 11.1% pme mesh/force 1.122 Step Time 27121000 54242.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54276e+03 2.48112e+04 1.79051e+04 1.60145e+02 3.31486e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58520e+04 -2.29599e+03 -2.58097e+05 6.31735e+02 -1.43175e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54156e+04 -8.77593e+04 9.45091e+05 2.96616e+02 -4.88516e+02 Constr. rmsd 2.90333e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27121999 vol min/aver 0.363! load imb.: force 10.7% pme mesh/force 1.087 Step Time 27122000 54244.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51042e+03 2.42579e+04 1.79448e+04 1.88256e+02 3.54298e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60926e+04 -2.17530e+03 -2.59383e+05 6.48273e+02 -1.44374e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56819e+04 -8.86916e+04 9.45054e+05 2.98042e+02 1.62961e+02 Constr. rmsd 3.10545e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27122999 vol min/aver 0.372! load imb.: force 9.4% pme mesh/force 1.087 Step Time 27123000 54246.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52430e+03 2.43298e+04 1.79308e+04 2.14062e+02 3.48986e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60440e+04 -1.78356e+03 -2.59742e+05 6.23944e+02 -1.44369e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51107e+04 -8.92581e+04 9.45197e+05 2.94984e+02 1.66855e+02 Constr. rmsd 3.08635e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27123999 vol min/aver 0.370! load imb.: force 12.1% pme mesh/force 1.117 Step Time 27124000 54248.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49687e+03 2.44004e+04 1.80082e+04 1.81704e+02 3.45636e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59529e+04 -1.99796e+03 -2.59137e+05 6.13359e+02 -1.44026e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58861e+04 -8.81396e+04 9.45138e+05 2.99134e+02 8.44505e+01 Constr. rmsd 3.00859e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27124999 vol min/aver 0.378! load imb.: force 8.1% pme mesh/force 1.138 Step Time 27125000 54250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55398e+03 2.40458e+04 1.80658e+04 1.56383e+02 3.52151e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63087e+04 -2.55911e+03 -2.59170e+05 6.04951e+02 -1.44472e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53896e+04 -8.90820e+04 9.45247e+05 2.96477e+02 2.15868e+01 Constr. rmsd 2.92858e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27125999 vol min/aver 0.351! load imb.: force 11.4% pme mesh/force 1.107 Step Time 27126000 54252.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26443e+03 2.43063e+04 1.79509e+04 2.19295e+02 3.49341e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62211e+04 -2.52760e+03 -2.59081e+05 6.28359e+02 -1.44524e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50943e+04 -8.94301e+04 9.45342e+05 2.94897e+02 1.40739e+02 Constr. rmsd 2.98752e-06 DD step 27126999 vol min/aver 0.346 load imb.: force 12.8% pme mesh/force 1.096 Step Time 27127000 54254.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28850e+03 2.44619e+04 1.80107e+04 1.83890e+02 3.46746e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59449e+04 -2.68367e+03 -2.58686e+05 6.28240e+02 -1.44384e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49347e+04 -8.94497e+04 9.45330e+05 2.94042e+02 2.54201e+02 Constr. rmsd 2.87368e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27127999 vol min/aver 0.361! load imb.: force 12.7% pme mesh/force 1.086 Step Time 27128000 54256.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55747e+03 2.42788e+04 1.80516e+04 2.00789e+02 3.40676e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59138e+04 -2.10625e+03 -2.59795e+05 6.46819e+02 -1.44845e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52004e+04 -8.96449e+04 9.45460e+05 2.95464e+02 -3.82334e+01 Constr. rmsd 2.99537e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27128999 vol min/aver 0.355! load imb.: force 9.2% pme mesh/force 1.135 Step Time 27129000 54258.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61470e+03 2.46445e+04 1.77795e+04 1.63351e+02 3.35506e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61264e+04 -2.02094e+03 -2.59528e+05 6.11227e+02 -1.44254e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52218e+04 -8.90320e+04 9.45449e+05 2.95579e+02 7.00977e+01 Constr. rmsd 2.99046e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27129999 vol min/aver 0.362! load imb.: force 10.4% pme mesh/force 1.103 Step Time 27130000 54260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52085e+03 2.38497e+04 1.79329e+04 1.62708e+02 3.53478e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59901e+04 -1.99216e+03 -2.59663e+05 6.41430e+02 -1.45023e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47352e+04 -9.02880e+04 9.45441e+05 2.92974e+02 -4.76536e+01 Constr. rmsd 3.09225e-06 DD step 27130999 vol min/aver 0.348 load imb.: force 17.2% pme mesh/force 1.077 Step Time 27131000 54262.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54071e+03 2.43317e+04 1.80771e+04 1.70064e+02 3.44867e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59172e+04 -2.27727e+03 -2.58959e+05 6.48975e+02 -1.44102e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57295e+04 -8.83723e+04 9.45425e+05 2.98296e+02 -2.21041e+02 Constr. rmsd 3.01233e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27131999 vol min/aver 0.354! load imb.: force 11.2% pme mesh/force 1.117 Step Time 27132000 54264.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50119e+03 2.47585e+04 1.79295e+04 2.06532e+02 3.43557e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60819e+04 -2.52969e+03 -2.59024e+05 6.13082e+02 -1.44027e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50227e+04 -8.90047e+04 9.45507e+05 2.94513e+02 -7.15153e+02 Constr. rmsd 2.91098e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27132999 vol min/aver 0.337! load imb.: force 11.4% pme mesh/force 1.085 Step Time 27133000 54266.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61569e+03 2.44297e+04 1.81256e+04 1.78860e+02 3.51070e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59129e+04 -1.63922e+03 -2.59706e+05 6.04826e+02 -1.43966e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55106e+04 -8.84559e+04 9.45598e+05 2.97125e+02 -9.23259e+01 Constr. rmsd 2.95634e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27133999 vol min/aver 0.361! load imb.: force 13.7% pme mesh/force 1.108 Step Time 27134000 54268.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32584e+03 2.42447e+04 1.80061e+04 1.78786e+02 3.40963e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62525e+04 -1.89630e+03 -2.59152e+05 6.28007e+02 -1.44002e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50846e+04 -8.89177e+04 9.45644e+05 2.94844e+02 1.44924e+02 Constr. rmsd 2.85739e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27134999 vol min/aver 0.368! load imb.: force 10.0% pme mesh/force 1.096 Step Time 27135000 54270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46442e+03 2.44432e+04 1.79164e+04 2.07292e+02 3.40396e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63433e+04 -2.05189e+03 -2.59227e+05 6.56182e+02 -1.43844e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56043e+04 -8.82394e+04 9.45626e+05 2.97626e+02 3.76093e+02 Constr. rmsd 3.11580e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27135999 vol min/aver 0.372! load imb.: force 9.1% pme mesh/force 1.147 Step Time 27136000 54272.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33988e+03 2.42245e+04 1.78963e+04 1.52594e+02 3.41687e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64050e+04 -1.72320e+03 -2.60660e+05 5.97789e+02 -1.45350e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52593e+04 -9.00906e+04 9.45811e+05 2.95779e+02 4.04623e+02 Constr. rmsd 3.10977e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27136999 vol min/aver 0.362! load imb.: force 10.1% pme mesh/force 1.093 Step Time 27137000 54274.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45464e+03 2.39070e+04 1.80081e+04 1.66393e+02 3.51488e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60975e+04 -2.04813e+03 -2.59661e+05 6.67954e+02 -1.44892e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46112e+04 -9.02813e+04 9.45689e+05 2.92310e+02 1.44924e+02 Constr. rmsd 2.96560e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27137999 vol min/aver 0.359! load imb.: force 11.2% pme mesh/force 1.107 Step Time 27138000 54276.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54313e+03 2.43980e+04 1.79359e+04 2.36293e+02 3.47677e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60132e+04 -2.66547e+03 -2.58826e+05 6.68517e+02 -1.44220e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52087e+04 -8.90108e+04 9.45823e+05 2.95509e+02 1.88546e+02 Constr. rmsd 2.99448e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27138999 vol min/aver 0.381! load imb.: force 9.3% pme mesh/force 1.108 Step Time 27139000 54278.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45490e+03 2.43038e+04 1.77864e+04 1.71767e+02 3.40605e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61036e+04 -2.87908e+03 -2.58262e+05 6.45620e+02 -1.44269e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51131e+04 -8.91561e+04 9.45694e+05 2.94997e+02 -4.01542e+02 Constr. rmsd 2.92157e-06 DD step 27139999 vol min/aver 0.372 load imb.: force 10.6% pme mesh/force 1.094 Step Time 27140000 54280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51871e+03 2.48649e+04 1.80034e+04 1.61391e+02 3.43484e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59835e+04 -1.76522e+03 -2.59726e+05 6.22776e+02 -1.43902e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56281e+04 -8.82736e+04 9.45838e+05 2.97754e+02 8.66837e+01 Constr. rmsd 3.01569e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27140999 vol min/aver 0.358! load imb.: force 13.2% pme mesh/force 1.099 Step Time 27141000 54282.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32714e+03 2.42495e+04 1.80086e+04 1.68752e+02 3.53609e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60132e+04 -1.67730e+03 -2.59751e+05 6.07628e+02 -1.44517e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53906e+04 -8.91263e+04 9.45826e+05 2.96483e+02 4.42275e+02 Constr. rmsd 3.06799e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27141999 vol min/aver 0.364! load imb.: force 9.2% pme mesh/force 1.067 Step Time 27142000 54284.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53489e+03 2.42762e+04 1.80155e+04 1.79738e+02 3.44016e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61098e+04 -2.22371e+03 -2.58829e+05 6.28197e+02 -1.43869e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53066e+04 -8.85620e+04 9.45801e+05 2.96033e+02 -2.78307e+02 Constr. rmsd 3.01324e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27142999 vol min/aver 0.356! load imb.: force 10.3% pme mesh/force 1.102 Step Time 27143000 54286.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22740e+03 2.41933e+04 1.81225e+04 1.73472e+02 3.54212e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60337e+04 -1.83985e+03 -2.60057e+05 5.83496e+02 -1.45021e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51428e+04 -8.98779e+04 9.45933e+05 2.95156e+02 6.85201e+02 Constr. rmsd 3.00001e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27143999 vol min/aver 0.353! load imb.: force 10.8% pme mesh/force 1.074 Step Time 27144000 54288.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56499e+03 2.43682e+04 1.79636e+04 1.86759e+02 3.45757e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61457e+04 -2.41291e+03 -2.58632e+05 6.08708e+02 -1.43750e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52677e+04 -8.84820e+04 9.45939e+05 2.95825e+02 2.10142e+02 Constr. rmsd 2.94830e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27144999 vol min/aver 0.354! load imb.: force 11.8% pme mesh/force 1.113 Step Time 27145000 54290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37398e+03 2.42175e+04 1.81112e+04 2.13566e+02 3.44337e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58587e+04 -2.17248e+03 -2.58609e+05 6.12429e+02 -1.43951e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53198e+04 -8.86313e+04 9.45876e+05 2.96103e+02 8.15384e+01 Constr. rmsd 3.05971e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27145999 vol min/aver 0.363! load imb.: force 11.6% pme mesh/force 1.118 Step Time 27146000 54292.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47901e+03 2.40624e+04 1.79974e+04 1.80484e+02 3.45195e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61498e+04 -1.86446e+03 -2.59229e+05 6.33212e+02 -1.44139e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50761e+04 -8.90627e+04 9.46056e+05 2.94799e+02 2.10073e+02 Constr. rmsd 3.03020e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27146999 vol min/aver 0.374! load imb.: force 10.6% pme mesh/force 1.124 Step Time 27147000 54294.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42675e+03 2.42200e+04 1.79605e+04 1.98416e+02 3.43941e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59818e+04 -1.64227e+03 -2.60164e+05 5.90655e+02 -1.44988e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51158e+04 -8.98727e+04 9.46091e+05 2.95012e+02 8.18925e+01 Constr. rmsd 2.92921e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27147999 vol min/aver 0.362! load imb.: force 13.2% pme mesh/force 1.098 Step Time 27148000 54296.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37378e+03 2.43715e+04 1.79014e+04 1.64251e+02 3.37764e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57618e+04 -1.70494e+03 -2.59194e+05 5.96206e+02 -1.44353e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49451e+04 -8.94075e+04 9.46100e+05 2.94098e+02 2.98591e+02 Constr. rmsd 2.98138e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27148999 vol min/aver 0.381! load imb.: force 10.5% pme mesh/force 1.142 Step Time 27149000 54298.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50501e+03 2.41594e+04 1.80220e+04 2.06840e+02 3.38367e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57808e+04 -2.22314e+03 -2.58771e+05 6.49060e+02 -1.44287e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56792e+04 -8.86082e+04 9.45921e+05 2.98027e+02 -3.72464e+02 Constr. rmsd 2.94864e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27149999 vol min/aver 0.363! load imb.: force 10.7% pme mesh/force 1.119 Step Time 27150000 54300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69667e+03 2.41434e+04 1.78310e+04 1.95549e+02 3.42167e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63132e+04 -2.82956e+03 -2.58469e+05 6.54298e+02 -1.44042e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52682e+04 -8.87741e+04 9.46038e+05 2.95827e+02 -5.74617e+02 Constr. rmsd 2.94678e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27150999 vol min/aver 0.361! load imb.: force 11.4% pme mesh/force 1.115 Step Time 27151000 54302.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60770e+03 2.44041e+04 1.80701e+04 2.35629e+02 3.40571e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61172e+04 -1.74015e+03 -2.59344e+05 6.43206e+02 -1.43600e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52069e+04 -8.83932e+04 9.46100e+05 2.95499e+02 -1.94526e+02 Constr. rmsd 3.02859e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27151999 vol min/aver 0.367! load imb.: force 11.3% pme mesh/force 1.103 Step Time 27152000 54304.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53379e+03 2.42978e+04 1.77507e+04 2.05693e+02 3.37340e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60600e+04 -3.01111e+03 -2.58060e+05 6.27734e+02 -1.44222e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53232e+04 -8.88991e+04 9.46199e+05 2.96122e+02 -4.09015e+02 Constr. rmsd 3.09678e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27152999 vol min/aver 0.378! load imb.: force 10.5% pme mesh/force 1.092 Step Time 27153000 54306.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41081e+03 2.42809e+04 1.80747e+04 2.14086e+02 3.42079e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63095e+04 -2.74894e+03 -2.58769e+05 6.01777e+02 -1.44205e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52867e+04 -8.89183e+04 9.46453e+05 2.95926e+02 -1.17302e+02 Constr. rmsd 3.03361e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27153999 vol min/aver 0.381! load imb.: force 9.6% pme mesh/force 1.068 Step Time 27154000 54308.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59045e+03 2.49971e+04 1.77327e+04 1.55750e+02 3.48250e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58887e+04 -2.67914e+03 -2.58725e+05 5.94880e+02 -1.43962e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54706e+04 -8.84918e+04 9.46447e+05 2.96911e+02 -2.67869e+02 Constr. rmsd 3.03259e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27154999 vol min/aver 0.373! load imb.: force 12.7% pme mesh/force 1.138 Step Time 27155000 54310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52795e+03 2.45098e+04 1.79762e+04 1.66625e+02 3.44998e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59378e+04 -2.66452e+03 -2.58162e+05 6.07451e+02 -1.43651e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.66011e+04 -8.70500e+04 9.46407e+05 3.02961e+02 5.76894e+01 Constr. rmsd 3.16452e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27155999 vol min/aver 0.370! load imb.: force 10.5% pme mesh/force 1.084 Step Time 27156000 54312.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39034e+03 2.44773e+04 1.78665e+04 1.76191e+02 3.42875e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59750e+04 -2.18484e+03 -2.58765e+05 6.19276e+02 -1.44017e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46482e+04 -8.93685e+04 9.46371e+05 2.92509e+02 4.88319e+01 Constr. rmsd 2.90664e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27156999 vol min/aver 0.379! load imb.: force 10.9% pme mesh/force 1.067 Step Time 27157000 54314.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36062e+03 2.38084e+04 1.79050e+04 1.72745e+02 3.34369e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59144e+04 -2.24434e+03 -2.59163e+05 6.40050e+02 -1.45263e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52307e+04 -9.00321e+04 9.46357e+05 2.95627e+02 -8.22000e+01 Constr. rmsd 3.05362e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27157999 vol min/aver 0.372! load imb.: force 14.5% pme mesh/force 1.131 Step Time 27158000 54316.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53732e+03 2.42076e+04 1.78408e+04 2.13851e+02 3.39442e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57420e+04 -1.76597e+03 -2.59447e+05 6.49039e+02 -1.44628e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50760e+04 -8.95524e+04 9.46383e+05 2.94798e+02 -3.58659e+02 Constr. rmsd 2.97302e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27158999 vol min/aver 0.338! load imb.: force 25.4% pme mesh/force 1.026 Step Time 27159000 54318.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52270e+03 2.44070e+04 1.79265e+04 1.90403e+02 3.44799e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58115e+04 -1.46786e+03 -2.59679e+05 6.42728e+02 -1.44198e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57935e+04 -8.84041e+04 9.46447e+05 2.98639e+02 4.05209e+02 Constr. rmsd 3.06956e-06 DD step 27159999 vol min/aver 0.362 load imb.: force 12.6% pme mesh/force 1.063 Step Time 27160000 54320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33881e+03 2.46300e+04 1.79419e+04 1.83940e+02 3.45839e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59404e+04 -2.71814e+03 -2.57918e+05 5.96873e+02 -1.43546e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55063e+04 -8.80393e+04 9.46588e+05 2.97102e+02 6.72852e+01 Constr. rmsd 2.98114e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27160999 vol min/aver 0.368! load imb.: force 9.1% pme mesh/force 1.052 Step Time 27161000 54322.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57105e+03 2.42120e+04 1.79428e+04 1.70427e+02 3.44656e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60423e+04 -2.36164e+03 -2.58682e+05 6.25833e+02 -1.44032e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55613e+04 -8.84710e+04 9.46659e+05 2.97396e+02 -3.54437e+02 Constr. rmsd 3.05597e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27161999 vol min/aver 0.376! load imb.: force 13.1% pme mesh/force 1.074 Step Time 27162000 54324.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53228e+03 2.45880e+04 1.78655e+04 2.06137e+02 3.29972e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57298e+04 -2.03915e+03 -2.58525e+05 6.37391e+02 -1.43705e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58460e+04 -8.78589e+04 9.46708e+05 2.98920e+02 1.87446e+02 Constr. rmsd 3.08892e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27162999 vol min/aver 0.367! load imb.: force 11.5% pme mesh/force 1.057 Step Time 27163000 54326.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53680e+03 2.46582e+04 1.81735e+04 1.62477e+02 3.51977e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59143e+04 -2.25082e+03 -2.59261e+05 6.46803e+02 -1.43900e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54397e+04 -8.84598e+04 9.46866e+05 2.96745e+02 1.48034e+02 Constr. rmsd 3.13753e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27163999 vol min/aver 0.369! load imb.: force 9.8% pme mesh/force 1.042 Step Time 27164000 54328.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62185e+03 2.47161e+04 1.80402e+04 1.59387e+02 3.52955e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58120e+04 -1.64125e+03 -2.59321e+05 6.35062e+02 -1.43448e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56757e+04 -8.77725e+04 9.46836e+05 2.98008e+02 2.25321e+02 Constr. rmsd 3.07874e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27164999 vol min/aver 0.346! load imb.: force 9.9% pme mesh/force 1.060 Step Time 27165000 54330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69452e+03 2.45914e+04 1.79595e+04 2.04440e+02 3.48448e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58274e+04 -2.09595e+03 -2.58436e+05 6.24733e+02 -1.43145e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58777e+04 -8.72674e+04 9.46713e+05 2.99090e+02 4.41887e+01 Constr. rmsd 3.01861e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27165999 vol min/aver 0.359! load imb.: force 10.1% pme mesh/force 1.098 Step Time 27166000 54332.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49713e+03 2.48264e+04 1.79070e+04 1.75240e+02 3.43446e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57856e+04 -1.73736e+03 -2.58385e+05 6.06885e+02 -1.42890e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59481e+04 -8.69420e+04 9.46696e+05 2.99466e+02 8.14076e+02 Constr. rmsd 3.08597e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27166999 vol min/aver 0.367! load imb.: force 9.5% pme mesh/force 1.107 Step Time 27167000 54334.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53604e+03 2.46958e+04 1.81496e+04 1.73033e+02 3.49832e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59396e+04 -1.80598e+03 -2.59402e+05 6.56861e+02 -1.43558e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56639e+04 -8.78943e+04 9.46864e+05 2.97945e+02 9.57439e+00 Constr. rmsd 3.03162e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27167999 vol min/aver 0.377! load imb.: force 11.8% pme mesh/force 1.106 Step Time 27168000 54336.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50754e+03 2.45378e+04 1.79533e+04 1.81656e+02 3.41390e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56495e+04 -2.25919e+03 -2.58451e+05 6.30007e+02 -1.43836e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49351e+04 -8.89013e+04 9.46804e+05 2.94044e+02 -3.04341e+02 Constr. rmsd 2.98523e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27168999 vol min/aver 0.360! load imb.: force 14.4% pme mesh/force 1.099 Step Time 27169000 54338.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49950e+03 2.43211e+04 1.79881e+04 1.85496e+02 3.40007e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59529e+04 -1.86568e+03 -2.59004e+05 6.25409e+02 -1.43898e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56766e+04 -8.82209e+04 9.46796e+05 2.98013e+02 -2.19782e+02 Constr. rmsd 3.01696e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27169999 vol min/aver 0.381! load imb.: force 10.0% pme mesh/force 1.044 Step Time 27170000 54340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60828e+03 2.40370e+04 1.80255e+04 1.81821e+02 3.42949e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60841e+04 -1.65399e+03 -2.59105e+05 6.42986e+02 -1.43750e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53212e+04 -8.84284e+04 9.46801e+05 2.96111e+02 2.74011e+02 Constr. rmsd 2.95132e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27170999 vol min/aver 0.357! load imb.: force 10.1% pme mesh/force 1.042 Step Time 27171000 54342.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30196e+03 2.45447e+04 1.80420e+04 1.70055e+02 3.38410e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56984e+04 -2.27595e+03 -2.58553e+05 6.64723e+02 -1.44023e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51172e+04 -8.89061e+04 9.46866e+05 2.95019e+02 -2.87372e+02 Constr. rmsd 2.98120e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27171999 vol min/aver 0.374! load imb.: force 12.1% pme mesh/force 1.068 Step Time 27172000 54344.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39374e+03 2.46342e+04 1.78927e+04 1.77721e+02 3.51766e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59519e+04 -2.35253e+03 -2.58541e+05 6.34736e+02 -1.43691e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60721e+04 -8.76187e+04 9.46987e+05 3.00130e+02 9.63696e+00 Constr. rmsd 3.09246e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27172999 vol min/aver 0.384! load imb.: force 10.5% pme mesh/force 1.082 Step Time 27173000 54346.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48852e+03 2.44833e+04 1.79055e+04 1.88658e+02 3.51362e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60097e+04 -1.78515e+03 -2.59127e+05 6.19473e+02 -1.43703e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62366e+04 -8.74666e+04 9.47019e+05 3.01010e+02 4.07470e+01 Constr. rmsd 3.08164e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27173999 vol min/aver 0.388! load imb.: force 13.2% pme mesh/force 1.100 Step Time 27174000 54348.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35818e+03 2.43757e+04 1.79372e+04 1.62804e+02 3.41236e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58019e+04 -2.17283e+03 -2.58032e+05 6.43651e+02 -1.43513e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53313e+04 -8.81817e+04 9.46934e+05 2.96165e+02 3.15489e+02 Constr. rmsd 3.01845e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27174999 vol min/aver 0.361! load imb.: force 8.8% pme mesh/force 1.068 Step Time 27175000 54350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42857e+03 2.46369e+04 1.79278e+04 1.91627e+02 3.49263e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56920e+04 -2.11246e+03 -2.58423e+05 5.89477e+02 -1.43577e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58355e+04 -8.77411e+04 9.47186e+05 2.98864e+02 -2.74239e+01 Constr. rmsd 2.89542e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27175999 vol min/aver 0.366! load imb.: force 9.0% pme mesh/force 1.073 Step Time 27176000 54352.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45595e+03 2.46105e+04 1.77464e+04 1.82817e+02 3.48779e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57842e+04 -2.06657e+03 -2.58797e+05 6.06068e+02 -1.43990e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58027e+04 -8.81868e+04 9.47206e+05 2.98688e+02 4.98542e+02 Constr. rmsd 3.00607e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27176999 vol min/aver 0.353! load imb.: force 11.3% pme mesh/force 1.083 Step Time 27177000 54354.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43618e+03 2.44140e+04 1.81409e+04 1.69291e+02 3.47703e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59972e+04 -2.30762e+03 -2.58189e+05 6.40172e+02 -1.43222e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55731e+04 -8.76490e+04 9.47232e+05 2.97459e+02 2.88972e+02 Constr. rmsd 3.05319e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27177999 vol min/aver 0.349! load imb.: force 8.2% pme mesh/force 1.110 Step Time 27178000 54356.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52705e+03 2.42477e+04 1.81004e+04 2.15002e+02 3.43934e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59725e+04 -2.06269e+03 -2.58494e+05 6.23338e+02 -1.43431e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.66515e+04 -8.67798e+04 9.47130e+05 3.03231e+02 4.22311e+01 Constr. rmsd 3.26582e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27178999 vol min/aver 0.368! load imb.: force 8.4% pme mesh/force 1.069 Step Time 27179000 54358.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51406e+03 2.41982e+04 1.78056e+04 2.05393e+02 3.40920e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59046e+04 -2.22909e+03 -2.58785e+05 6.15124e+02 -1.44362e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57670e+04 -8.85947e+04 9.47240e+05 2.98497e+02 1.09016e+02 Constr. rmsd 3.07459e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27179999 vol min/aver 0.372! load imb.: force 9.3% pme mesh/force 1.110 Step Time 27180000 54360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55080e+03 2.42556e+04 1.78502e+04 1.68088e+02 3.39523e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59594e+04 -2.83248e+03 -2.57636e+05 6.73933e+02 -1.43615e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53611e+04 -8.82537e+04 9.47256e+05 2.96324e+02 2.36325e+02 Constr. rmsd 2.96180e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27180999 vol min/aver 0.374! load imb.: force 32.3% pme mesh/force 1.010 Step Time 27181000 54362.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49218e+03 2.39788e+04 1.78424e+04 1.65115e+02 3.41932e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61059e+04 -1.57195e+03 -2.59729e+05 5.96157e+02 -1.44702e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50752e+04 -8.96264e+04 9.47289e+05 2.94794e+02 7.74012e+01 Constr. rmsd 2.92965e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27181999 vol min/aver 0.354! load imb.: force 11.7% pme mesh/force 1.052 Step Time 27182000 54364.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52249e+03 2.45908e+04 1.79773e+04 1.63826e+02 3.32436e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55670e+04 -2.43547e+03 -2.58724e+05 6.14363e+02 -1.44400e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.37532e+04 -9.06464e+04 9.47407e+05 2.87718e+02 -2.60870e+02 Constr. rmsd 2.85324e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27182999 vol min/aver 0.332! load imb.: force 13.5% pme mesh/force 1.084 Step Time 27183000 54366.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45319e+03 2.43702e+04 1.81351e+04 1.76874e+02 3.48247e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57729e+04 -1.90118e+03 -2.59213e+05 6.24204e+02 -1.44100e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55729e+04 -8.85267e+04 9.47458e+05 2.97458e+02 1.28989e+02 Constr. rmsd 3.10328e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27183999 vol min/aver 0.334! load imb.: force 11.2% pme mesh/force 1.055 Step Time 27184000 54368.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48028e+03 2.41687e+04 1.80210e+04 1.84174e+02 3.48470e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59208e+04 -2.24195e+03 -2.58725e+05 6.01374e+02 -1.44106e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57201e+04 -8.83859e+04 9.47485e+05 2.98246e+02 1.41687e+02 Constr. rmsd 2.96739e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27184999 vol min/aver 0.350! load imb.: force 11.5% pme mesh/force 1.094 Step Time 27185000 54370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63665e+03 2.40392e+04 1.78465e+04 1.97059e+02 3.36725e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59174e+04 -2.49009e+03 -2.58205e+05 6.62585e+02 -1.44029e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51763e+04 -8.88522e+04 9.47543e+05 2.95335e+02 -3.44676e+01 Constr. rmsd 2.96530e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27185999 vol min/aver 0.347! load imb.: force 9.3% pme mesh/force 1.096 Step Time 27186000 54372.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55700e+03 2.44569e+04 1.79199e+04 2.04686e+02 3.34473e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59821e+04 -1.60134e+03 -2.59403e+05 6.63105e+02 -1.43876e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53386e+04 -8.85372e+04 9.47490e+05 2.96204e+02 -1.12149e+02 Constr. rmsd 3.04016e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27186999 vol min/aver 0.344! load imb.: force 10.9% pme mesh/force 1.073 Step Time 27187000 54374.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39384e+03 2.44771e+04 1.80010e+04 1.99468e+02 3.44663e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59361e+04 -2.60285e+03 -2.58176e+05 6.21108e+02 -1.43704e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53380e+04 -8.83656e+04 9.47634e+05 2.96201e+02 1.91572e+02 Constr. rmsd 2.96782e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27187999 vol min/aver 0.352! load imb.: force 13.8% pme mesh/force 1.034 Step Time 27188000 54376.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60206e+03 2.45158e+04 1.80110e+04 1.65603e+02 3.45263e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58447e+04 -2.59612e+03 -2.58345e+05 6.86540e+02 -1.43663e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58489e+04 -8.78141e+04 9.47758e+05 2.98935e+02 1.48961e+02 Constr. rmsd 2.98948e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27188999 vol min/aver 0.360! load imb.: force 9.1% pme mesh/force 1.099 Step Time 27189000 54378.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53277e+03 2.45159e+04 1.79002e+04 1.92516e+02 3.42092e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60301e+04 -2.53860e+03 -2.58796e+05 6.31158e+02 -1.44111e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51988e+04 -8.89122e+04 9.47744e+05 2.95456e+02 1.77736e+02 Constr. rmsd 2.96899e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27189999 vol min/aver 0.343! load imb.: force 11.0% pme mesh/force 1.066 Step Time 27190000 54380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42601e+03 2.42508e+04 1.82142e+04 1.77018e+02 3.51327e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60944e+04 -2.71591e+03 -2.59000e+05 6.63376e+02 -1.44376e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50412e+04 -8.93352e+04 9.47807e+05 2.94612e+02 -8.82381e+01 Constr. rmsd 2.98808e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27190999 vol min/aver 0.329! load imb.: force 17.1% pme mesh/force 1.080 Step Time 27191000 54382.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41821e+03 2.41224e+04 1.81257e+04 1.74684e+02 3.43440e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58692e+04 -2.32761e+03 -2.59052e+05 6.39015e+02 -1.44596e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49997e+04 -8.95962e+04 9.47835e+05 2.94390e+02 2.71809e+02 Constr. rmsd 2.95461e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27191999 vol min/aver 0.357! load imb.: force 10.1% pme mesh/force 1.085 Step Time 27192000 54384.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50272e+03 2.39751e+04 1.80407e+04 1.74942e+02 3.47241e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55864e+04 -2.54587e+03 -2.58278e+05 6.04466e+02 -1.44467e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55648e+04 -8.89020e+04 9.47704e+05 2.97415e+02 -5.05332e+02 Constr. rmsd 3.09410e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27192999 vol min/aver 0.359! load imb.: force 9.4% pme mesh/force 1.080 Step Time 27193000 54386.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29645e+03 2.41870e+04 1.82433e+04 1.71821e+02 3.47631e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58098e+04 -2.35087e+03 -2.58492e+05 6.36852e+02 -1.44021e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57581e+04 -8.82629e+04 9.47633e+05 2.98450e+02 1.16701e+02 Constr. rmsd 3.16794e-06 DD step 27193999 vol min/aver 0.359 load imb.: force 7.6% pme mesh/force 1.070 Step Time 27194000 54388.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55331e+03 2.47670e+04 1.80169e+04 1.38679e+02 3.36128e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55814e+04 -2.30087e+03 -2.57754e+05 6.17214e+02 -1.43019e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55071e+04 -8.75122e+04 9.47634e+05 2.97106e+02 -3.96219e+02 Constr. rmsd 3.06475e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27194999 vol min/aver 0.355! load imb.: force 15.9% pme mesh/force 1.064 Step Time 27195000 54390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53273e+03 2.40639e+04 1.80019e+04 2.15104e+02 3.42026e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57602e+04 -1.80163e+03 -2.59108e+05 6.35013e+02 -1.44281e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48333e+04 -8.94474e+04 9.47774e+05 2.93499e+02 -1.34124e+02 Constr. rmsd 2.90035e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27195999 vol min/aver 0.329! load imb.: force 11.9% pme mesh/force 1.055 Step Time 27196000 54392.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32237e+03 2.41983e+04 1.78205e+04 1.76261e+02 3.40259e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57400e+04 -2.68886e+03 -2.58430e+05 5.94659e+02 -1.44864e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50343e+04 -8.98299e+04 9.47757e+05 2.94575e+02 1.05452e+02 Constr. rmsd 3.03291e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27196999 vol min/aver 0.331! load imb.: force 11.1% pme mesh/force 1.030 Step Time 27197000 54394.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51134e+03 2.42968e+04 1.78419e+04 2.01202e+02 3.47338e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57241e+04 -1.98237e+03 -2.58975e+05 6.62117e+02 -1.44246e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56587e+04 -8.85875e+04 9.47973e+05 2.97917e+02 3.58005e+02 Constr. rmsd 3.09716e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27197999 vol min/aver 0.327! load imb.: force 12.1% pme mesh/force 1.059 Step Time 27198000 54396.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47315e+03 2.45059e+04 1.79653e+04 1.89880e+02 3.40811e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58462e+04 -2.04128e+03 -2.59525e+05 5.93706e+02 -1.44584e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55549e+04 -8.90292e+04 9.48147e+05 2.97362e+02 2.13126e+01 Constr. rmsd 3.10704e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27198999 vol min/aver 0.334! load imb.: force 13.3% pme mesh/force 1.052 Step Time 27199000 54398.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69472e+03 2.47016e+04 1.79868e+04 1.89941e+02 3.51603e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56056e+04 -2.91885e+03 -2.57723e+05 6.33729e+02 -1.43313e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52114e+04 -8.81019e+04 9.48074e+05 2.95523e+02 -2.16665e+02 Constr. rmsd 2.98743e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27199999 vol min/aver 0.328! load imb.: force 10.3% pme mesh/force 1.083 Step Time 27200000 54400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32964e+03 2.45889e+04 1.78795e+04 2.21668e+02 3.48305e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57282e+04 -1.67965e+03 -2.58922e+05 5.96360e+02 -1.43774e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55274e+04 -8.82466e+04 9.48094e+05 2.97214e+02 5.61001e+02 Constr. rmsd 3.12440e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27200999 vol min/aver 0.324! load imb.: force 9.9% pme mesh/force 1.057 Step Time 27201000 54402.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62816e+03 2.46989e+04 1.80703e+04 1.67997e+02 3.37931e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.52820e+04 -2.37853e+03 -2.57869e+05 6.40493e+02 -1.43380e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47409e+04 -8.86393e+04 9.48078e+05 2.93005e+02 -5.02570e+02 Constr. rmsd 2.99124e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27201999 vol min/aver 0.330! load imb.: force 11.8% pme mesh/force 1.078 Step Time 27202000 54404.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36817e+03 2.44592e+04 1.77607e+04 1.75557e+02 3.40473e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56684e+04 -2.66802e+03 -2.58428e+05 6.38251e+02 -1.44621e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54487e+04 -8.91720e+04 9.47939e+05 2.96793e+02 -1.26802e+02 Constr. rmsd 3.02376e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27202999 vol min/aver 0.347! load imb.: force 11.8% pme mesh/force 1.068 Step Time 27203000 54406.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64874e+03 2.44079e+04 1.78854e+04 1.88438e+02 3.45621e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56608e+04 -2.36349e+03 -2.58390e+05 6.22677e+02 -1.43883e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47856e+04 -8.90979e+04 9.48099e+05 2.93244e+02 -2.99905e+02 Constr. rmsd 2.90880e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27203999 vol min/aver 0.335! load imb.: force 9.2% pme mesh/force 1.062 Step Time 27204000 54408.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47641e+03 2.49597e+04 1.79571e+04 1.79174e+02 3.29288e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55206e+04 -2.36155e+03 -2.58199e+05 6.03160e+02 -1.43572e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49063e+04 -8.86653e+04 9.48339e+05 2.93890e+02 -2.22287e+02 Constr. rmsd 3.01699e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27204999 vol min/aver 0.333! load imb.: force 10.8% pme mesh/force 1.044 Step Time 27205000 54410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55666e+03 2.44864e+04 1.80656e+04 1.96880e+02 3.43265e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54160e+04 -2.47601e+03 -2.57959e+05 6.61598e+02 -1.43619e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55264e+04 -8.80928e+04 9.48195e+05 2.97209e+02 1.29510e+02 Constr. rmsd 3.02050e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27205999 vol min/aver 0.351! load imb.: force 13.3% pme mesh/force 1.066 Step Time 27206000 54412.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51056e+03 2.41707e+04 1.79607e+04 2.01056e+02 3.45353e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55554e+04 -2.64641e+03 -2.58390e+05 6.60482e+02 -1.44524e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53055e+04 -8.92180e+04 9.48216e+05 2.96027e+02 -5.42931e+02 Constr. rmsd 2.87718e-06 DD step 27206999 vol min/aver 0.359 load imb.: force 9.8% pme mesh/force 1.088 Step Time 27207000 54414.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32086e+03 2.40413e+04 1.79866e+04 1.88659e+02 3.53187e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55869e+04 -2.60014e+03 -2.58035e+05 6.44073e+02 -1.44335e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47465e+04 -8.95884e+04 9.48282e+05 2.93035e+02 2.30542e+02 Constr. rmsd 2.96959e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27207999 vol min/aver 0.373! load imb.: force 11.8% pme mesh/force 1.081 Step Time 27208000 54416.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40464e+03 2.44121e+04 1.80664e+04 1.82838e+02 3.49021e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54800e+04 -2.30384e+03 -2.58751e+05 5.87505e+02 -1.44431e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53093e+04 -8.91217e+04 9.48410e+05 2.96047e+02 1.66117e+02 Constr. rmsd 2.97534e-06 DD step 27208999 vol min/aver 0.355 load imb.: force 9.7% pme mesh/force 1.044 Step Time 27209000 54418.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38089e+03 2.44655e+04 1.80680e+04 1.83712e+02 3.53099e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56753e+04 -2.25270e+03 -2.59455e+05 5.82156e+02 -1.44822e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58372e+04 -8.89844e+04 9.48550e+05 2.98873e+02 8.84777e+01 Constr. rmsd 3.03251e-06 DD step 27209999 vol min/aver 0.370 load imb.: force 11.2% pme mesh/force 1.097 Step Time 27210000 54420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56585e+03 2.48965e+04 1.79625e+04 1.97955e+02 3.39317e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56634e+04 -2.95778e+03 -2.57575e+05 6.41077e+02 -1.43212e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55519e+04 -8.76599e+04 9.48608e+05 2.97346e+02 -4.04224e+01 Constr. rmsd 3.00712e-06 DD step 27210999 vol min/aver 0.376 load imb.: force 9.7% pme mesh/force 1.086 Step Time 27211000 54422.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49537e+03 2.45341e+04 1.78065e+04 2.06553e+02 3.37215e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56924e+04 -2.18494e+03 -2.58458e+05 6.55457e+02 -1.43880e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60594e+04 -8.78206e+04 9.48561e+05 3.00062e+02 2.84716e+02 Constr. rmsd 2.97598e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27211999 vol min/aver 0.360! load imb.: force 12.9% pme mesh/force 1.080 Step Time 27212000 54424.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49824e+03 2.45253e+04 1.79945e+04 1.87118e+02 3.45717e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57182e+04 -1.92951e+03 -2.58748e+05 6.39494e+02 -1.43657e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51868e+04 -8.84704e+04 9.48527e+05 2.95391e+02 3.38866e+02 Constr. rmsd 2.86449e-06 DD step 27212999 vol min/aver 0.378 load imb.: force 14.5% pme mesh/force 1.096 Step Time 27213000 54426.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52228e+03 2.41133e+04 1.78984e+04 1.72509e+02 3.41793e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57911e+04 -2.35174e+03 -2.58521e+05 6.36870e+02 -1.44320e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54252e+04 -8.88950e+04 9.48532e+05 2.96668e+02 -2.83945e+02 Constr. rmsd 3.04480e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27213999 vol min/aver 0.376! load imb.: force 11.4% pme mesh/force 1.116 Step Time 27214000 54428.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52585e+03 2.45422e+04 1.81016e+04 1.96619e+02 3.42155e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55604e+04 -2.19558e+03 -2.58746e+05 6.55856e+02 -1.43937e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46680e+04 -8.92695e+04 9.48570e+05 2.92615e+02 2.47881e+02 Constr. rmsd 2.93536e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27214999 vol min/aver 0.373! load imb.: force 10.9% pme mesh/force 1.085 Step Time 27215000 54430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33462e+03 2.44185e+04 1.80014e+04 2.19831e+02 3.41674e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54800e+04 -2.70205e+03 -2.57810e+05 6.11879e+02 -1.44029e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54011e+04 -8.86281e+04 9.48632e+05 2.96538e+02 -9.64645e+01 Constr. rmsd 3.04517e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27215999 vol min/aver 0.363! load imb.: force 10.6% pme mesh/force 1.111 Step Time 27216000 54432.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48341e+03 2.40982e+04 1.79915e+04 2.31806e+02 3.38247e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57347e+04 -2.41028e+03 -2.59044e+05 6.42001e+02 -1.44890e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52550e+04 -8.96350e+04 9.48770e+05 2.95756e+02 -1.73767e+01 Constr. rmsd 3.00070e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27216999 vol min/aver 0.359! load imb.: force 9.9% pme mesh/force 1.050 Step Time 27217000 54434.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37637e+03 2.45440e+04 1.78593e+04 1.86681e+02 3.39189e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55222e+04 -2.28690e+03 -2.58673e+05 6.33026e+02 -1.44447e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54558e+04 -8.89910e+04 9.48693e+05 2.96832e+02 -8.73302e+01 Constr. rmsd 2.92465e-06 DD step 27217999 vol min/aver 0.369 load imb.: force 10.2% pme mesh/force 1.102 Step Time 27218000 54436.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47152e+03 2.45873e+04 1.81176e+04 1.44485e+02 3.40066e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54773e+04 -2.72050e+03 -2.57854e+05 6.39057e+02 -1.43737e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52130e+04 -8.85239e+04 9.48655e+05 2.95531e+02 -3.91629e+02 Constr. rmsd 2.98059e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27218999 vol min/aver 0.373! load imb.: force 9.5% pme mesh/force 1.066 Step Time 27219000 54438.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56539e+03 2.45299e+04 1.80268e+04 2.27417e+02 3.40116e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54984e+04 -2.03770e+03 -2.58719e+05 6.34444e+02 -1.43874e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52086e+04 -8.86649e+04 9.48772e+05 2.95508e+02 -3.44907e+02 Constr. rmsd 3.01344e-06 DD step 27219999 vol min/aver 0.375 load imb.: force 8.4% pme mesh/force 1.102 Step Time 27220000 54440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48016e+03 2.41522e+04 1.80314e+04 1.88020e+02 3.50833e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54839e+04 -2.68333e+03 -2.57818e+05 6.20918e+02 -1.44037e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60452e+04 -8.79916e+04 9.48747e+05 2.99986e+02 -1.34313e+01 Constr. rmsd 3.01658e-06 DD step 27220999 vol min/aver 0.385 load imb.: force 9.4% pme mesh/force 1.080 Step Time 27221000 54442.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55100e+03 2.40795e+04 1.79376e+04 1.69452e+02 3.48438e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55301e+04 -2.64658e+03 -2.58313e+05 6.39360e+02 -1.44569e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43314e+04 -9.02373e+04 9.48804e+05 2.90813e+02 -1.32042e+02 Constr. rmsd 2.92984e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27221999 vol min/aver 0.369! load imb.: force 12.2% pme mesh/force 1.110 Step Time 27222000 54444.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57237e+03 2.36650e+04 1.79870e+04 1.84094e+02 3.41499e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54951e+04 -2.68538e+03 -2.58113e+05 6.05330e+02 -1.44874e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51030e+04 -8.97711e+04 9.48818e+05 2.94943e+02 -2.79320e+02 Constr. rmsd 3.06882e-06 DD step 27222999 vol min/aver 0.371 load imb.: force 9.9% pme mesh/force 1.087 Step Time 27223000 54446.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42624e+03 2.41673e+04 1.78418e+04 2.30245e+02 3.49473e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59085e+04 -2.64840e+03 -2.57712e+05 6.12874e+02 -1.43679e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55808e+04 -8.80982e+04 9.48842e+05 2.97500e+02 1.04785e+02 Constr. rmsd 3.06594e-06 DD step 27223999 vol min/aver 0.361 load imb.: force 10.9% pme mesh/force 1.065 Step Time 27224000 54448.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39636e+03 2.43574e+04 1.80676e+04 2.07293e+02 3.44979e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56164e+04 -2.38378e+03 -2.58168e+05 6.36888e+02 -1.43820e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53338e+04 -8.84863e+04 9.48983e+05 2.96178e+02 7.79853e+01 Constr. rmsd 2.96222e-06 DD step 27224999 vol min/aver 0.374 load imb.: force 9.5% pme mesh/force 1.091 Step Time 27225000 54450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60753e+03 2.44096e+04 1.80219e+04 1.67360e+02 3.35268e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56732e+04 -2.32111e+03 -2.57954e+05 6.57329e+02 -1.43385e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64205e+04 -8.69649e+04 9.48981e+05 3.01995e+02 -2.52205e+02 Constr. rmsd 2.96909e-06 DD step 27225999 vol min/aver 0.367 load imb.: force 9.0% pme mesh/force 1.106 Step Time 27226000 54452.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50197e+03 2.44490e+04 1.80261e+04 1.42150e+02 3.47605e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58480e+04 -2.28070e+03 -2.58303e+05 6.36108e+02 -1.43504e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52201e+04 -8.82841e+04 9.48995e+05 2.95570e+02 -6.64086e+01 Constr. rmsd 3.02701e-06 DD step 27226999 vol min/aver 0.351 load imb.: force 12.1% pme mesh/force 1.086 Step Time 27227000 54454.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44270e+03 2.38086e+04 1.80608e+04 1.91847e+02 3.35957e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56203e+04 -2.63464e+03 -2.58418e+05 6.34894e+02 -1.44934e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50596e+04 -8.98742e+04 9.49000e+05 2.94711e+02 -5.66807e+02 Constr. rmsd 2.94060e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27227999 vol min/aver 0.348! load imb.: force 10.0% pme mesh/force 1.088 Step Time 27228000 54456.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66478e+03 2.38648e+04 1.82725e+04 1.88710e+02 3.49904e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54995e+04 -2.31666e+03 -2.58946e+05 5.90809e+02 -1.44682e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41840e+04 -9.04982e+04 9.49128e+05 2.90024e+02 -1.48349e+02 Constr. rmsd 2.92299e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27228999 vol min/aver 0.333! load imb.: force 9.9% pme mesh/force 1.098 Step Time 27229000 54458.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59977e+03 2.41037e+04 1.81724e+04 1.70919e+02 3.57886e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55029e+04 -2.05974e+03 -2.59078e+05 6.61975e+02 -1.44347e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49716e+04 -8.93757e+04 9.49282e+05 2.94240e+02 5.41361e+02 Constr. rmsd 2.99396e-06 DD step 27229999 vol min/aver 0.344 load imb.: force 13.0% pme mesh/force 1.091 Step Time 27230000 54460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57544e+03 2.43788e+04 1.80410e+04 1.76616e+02 3.46613e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54939e+04 -2.21530e+03 -2.59172e+05 6.52596e+02 -1.44602e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50669e+04 -8.95356e+04 9.49309e+05 2.94750e+02 2.63497e+02 Constr. rmsd 2.92876e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27230999 vol min/aver 0.366! load imb.: force 9.1% pme mesh/force 1.094 Step Time 27231000 54462.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45969e+03 2.40191e+04 1.78970e+04 1.87257e+02 3.46535e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56877e+04 -1.16994e+03 -2.60159e+05 6.27676e+02 -1.44985e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56714e+04 -8.93136e+04 9.49219e+05 2.97985e+02 3.65581e+02 Constr. rmsd 3.03239e-06 DD step 27231999 vol min/aver 0.375 load imb.: force 13.5% pme mesh/force 1.086 Step Time 27232000 54464.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60545e+03 2.43508e+04 1.78595e+04 2.05313e+02 3.38696e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56255e+04 -1.72835e+03 -2.58762e+05 6.70279e+02 -1.43787e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57074e+04 -8.80792e+04 9.49210e+05 2.98178e+02 1.57076e+02 Constr. rmsd 3.10110e-06 DD step 27232999 vol min/aver 0.366 load imb.: force 9.5% pme mesh/force 1.080 Step Time 27233000 54466.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62820e+03 2.39596e+04 1.81309e+04 1.87265e+02 3.41125e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56267e+04 -1.47297e+03 -2.59381e+05 6.39555e+02 -1.44270e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57403e+04 -8.85302e+04 9.49145e+05 2.98354e+02 4.66824e+01 Constr. rmsd 2.96878e-06 DD step 27233999 vol min/aver 0.349 load imb.: force 8.1% pme mesh/force 1.103 Step Time 27234000 54468.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63202e+03 2.41537e+04 1.79756e+04 1.59708e+02 3.45243e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55393e+04 -2.36825e+03 -2.58139e+05 6.08835e+02 -1.43986e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50551e+04 -8.89310e+04 9.49154e+05 2.94686e+02 4.16914e+02 Constr. rmsd 2.99576e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27234999 vol min/aver 0.355! load imb.: force 12.2% pme mesh/force 1.029 Step Time 27235000 54470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39826e+03 2.44419e+04 1.80494e+04 2.00058e+02 3.42695e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59072e+04 -1.80265e+03 -2.58730e+05 6.26477e+02 -1.43482e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51394e+04 -8.83429e+04 9.49072e+05 2.95138e+02 -1.87482e+02 Constr. rmsd 3.08691e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27235999 vol min/aver 0.352! load imb.: force 9.2% pme mesh/force 1.098 Step Time 27236000 54472.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40811e+03 2.44965e+04 1.79718e+04 1.97190e+02 3.46429e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58722e+04 -1.83754e+03 -2.59014e+05 6.48935e+02 -1.43792e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53683e+04 -8.84240e+04 9.49151e+05 2.96363e+02 -1.79903e+02 Constr. rmsd 3.02714e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27236999 vol min/aver 0.331! load imb.: force 10.1% pme mesh/force 1.034 Step Time 27237000 54474.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48070e+03 2.44013e+04 1.80226e+04 2.00141e+02 3.49205e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58960e+04 -2.14541e+03 -2.58934e+05 6.39285e+02 -1.43947e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44716e+04 -8.94756e+04 9.49342e+05 2.91563e+02 -1.62069e+02 Constr. rmsd 2.95311e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27237999 vol min/aver 0.324! load imb.: force 9.7% pme mesh/force 1.085 Step Time 27238000 54476.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36566e+03 2.41973e+04 1.80962e+04 1.97928e+02 3.48212e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58036e+04 -2.59692e+03 -2.58001e+05 6.19103e+02 -1.43836e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47000e+04 -8.91365e+04 9.49321e+05 2.92786e+02 1.35051e+02 Constr. rmsd 2.90331e-06 DD step 27238999 vol min/aver 0.314 load imb.: force 13.2% pme mesh/force 1.119 Step Time 27239000 54478.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52016e+03 2.46862e+04 1.79619e+04 1.94119e+02 3.49737e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55561e+04 -2.30337e+03 -2.58957e+05 6.23427e+02 -1.44221e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54272e+04 -8.87938e+04 9.49368e+05 2.96678e+02 -6.14537e+01 Constr. rmsd 3.08762e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27239999 vol min/aver 0.327! load imb.: force 11.9% pme mesh/force 1.057 Step Time 27240000 54480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45172e+03 2.38795e+04 1.78849e+04 1.87102e+02 3.54165e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58001e+04 -1.48353e+03 -2.59463e+05 6.20189e+02 -1.44581e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50498e+04 -8.95314e+04 9.49542e+05 2.94658e+02 3.41676e+02 Constr. rmsd 2.98268e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27240999 vol min/aver 0.324! load imb.: force 11.2% pme mesh/force 1.116 Step Time 27241000 54482.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48831e+03 2.45188e+04 1.79981e+04 1.94237e+02 3.42562e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53938e+04 -2.00140e+03 -2.58550e+05 6.96491e+02 -1.43836e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50075e+04 -8.88281e+04 9.49450e+05 2.94432e+02 1.25321e+02 Constr. rmsd 2.87071e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27241999 vol min/aver 0.334! load imb.: force 13.9% pme mesh/force 1.086 Step Time 27242000 54484.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54000e+03 2.39320e+04 1.78050e+04 1.73042e+02 3.29935e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55690e+04 -1.75495e+03 -2.59777e+05 6.11952e+02 -1.45602e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48120e+04 -9.07897e+04 9.49507e+05 2.93386e+02 -3.00885e+02 Constr. rmsd 3.00605e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27242999 vol min/aver 0.338! load imb.: force 11.3% pme mesh/force 1.100 Step Time 27243000 54486.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52441e+03 2.40165e+04 1.81581e+04 1.86611e+02 3.49783e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53558e+04 -1.91664e+03 -2.59251e+05 6.03295e+02 -1.44825e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51488e+04 -8.96767e+04 9.49729e+05 2.95188e+02 2.30281e+02 Constr. rmsd 2.99650e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27243999 vol min/aver 0.338! load imb.: force 8.7% pme mesh/force 1.071 Step Time 27244000 54488.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63800e+03 2.44811e+04 1.81024e+04 1.74085e+02 3.41107e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53650e+04 -1.06419e+03 -2.59770e+05 6.07212e+02 -1.44055e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52840e+04 -8.87713e+04 9.49600e+05 2.95912e+02 1.74960e+02 Constr. rmsd 3.00030e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27244999 vol min/aver 0.329! load imb.: force 15.6% pme mesh/force 1.105 Step Time 27245000 54490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46650e+03 2.43143e+04 1.79167e+04 1.96206e+02 3.37556e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58735e+04 -2.56440e+03 -2.58435e+05 7.04155e+02 -1.44153e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49071e+04 -8.92457e+04 9.49510e+05 2.93895e+02 -2.37189e+02 Constr. rmsd 3.03568e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27245999 vol min/aver 0.327! load imb.: force 10.3% pme mesh/force 1.073 Step Time 27246000 54492.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45689e+03 2.42204e+04 1.81011e+04 1.74364e+02 3.45278e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56119e+04 -2.13725e+03 -2.59171e+05 6.33448e+02 -1.44658e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51763e+04 -8.94813e+04 9.49549e+05 2.95335e+02 -2.16865e+02 Constr. rmsd 2.98680e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27246999 vol min/aver 0.338! load imb.: force 8.1% pme mesh/force 1.072 Step Time 27247000 54494.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37425e+03 2.39920e+04 1.79615e+04 1.94322e+02 3.35106e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55736e+04 -2.01213e+03 -2.59564e+05 6.58634e+02 -1.45471e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49585e+04 -9.05124e+04 9.49593e+05 2.94169e+02 -2.69502e+02 Constr. rmsd 2.91398e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27247999 vol min/aver 0.320! load imb.: force 8.8% pme mesh/force 1.074 Step Time 27248000 54496.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54160e+03 2.40955e+04 1.81487e+04 2.22063e+02 3.54778e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57991e+04 -2.55624e+03 -2.58279e+05 6.42781e+02 -1.43838e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59237e+04 -8.79139e+04 9.49597e+05 2.99336e+02 -2.50402e+02 Constr. rmsd 3.08193e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27248999 vol min/aver 0.317! load imb.: force 8.7% pme mesh/force 1.089 Step Time 27249000 54498.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56361e+03 2.47402e+04 1.81461e+04 2.01133e+02 3.37039e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57418e+04 -2.51005e+03 -2.57911e+05 6.83577e+02 -1.42975e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56328e+04 -8.73418e+04 9.49615e+05 2.97779e+02 -3.97832e+02 Constr. rmsd 3.10815e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27249999 vol min/aver 0.337! load imb.: force 10.3% pme mesh/force 1.106 Step Time 27250000 54500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60947e+03 2.47597e+04 1.81189e+04 2.03626e+02 3.34247e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56058e+04 -1.72187e+03 -2.58191e+05 6.51099e+02 -1.42622e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59440e+04 -8.66776e+04 9.49731e+05 2.99444e+02 5.45775e+01 Constr. rmsd 3.01149e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27250999 vol min/aver 0.321! load imb.: force 14.0% pme mesh/force 1.077 Step Time 27251000 54502.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44349e+03 2.44818e+04 1.79486e+04 1.70901e+02 3.47482e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60213e+04 -2.27603e+03 -2.58493e+05 6.66604e+02 -1.43561e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55578e+04 -8.80031e+04 9.49906e+05 2.97377e+02 -1.57712e+02 Constr. rmsd 3.01403e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27251999 vol min/aver 0.328! load imb.: force 9.5% pme mesh/force 1.071 Step Time 27252000 54504.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51238e+03 2.42890e+04 1.79547e+04 1.85861e+02 3.39258e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57867e+04 -1.95292e+03 -2.58929e+05 6.87043e+02 -1.44074e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53295e+04 -8.87440e+04 9.49941e+05 2.96155e+02 6.41952e+01 Constr. rmsd 3.09635e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27252999 vol min/aver 0.348! load imb.: force 10.5% pme mesh/force 1.083 Step Time 27253000 54506.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65028e+03 2.42809e+04 1.79451e+04 1.92547e+02 3.40753e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57949e+04 -1.92485e+03 -2.59209e+05 6.43759e+02 -1.44219e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48128e+04 -8.94064e+04 9.50107e+05 2.93390e+02 1.62627e+02 Constr. rmsd 2.95448e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27253999 vol min/aver 0.363! load imb.: force 13.5% pme mesh/force 1.083 Step Time 27254000 54508.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52846e+03 2.42425e+04 1.81800e+04 1.68025e+02 3.40859e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57464e+04 -1.99951e+03 -2.59035e+05 6.73526e+02 -1.44087e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49378e+04 -8.91488e+04 9.50155e+05 2.94059e+02 -2.32818e+01 Constr. rmsd 2.97871e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27254999 vol min/aver 0.379! load imb.: force 12.6% pme mesh/force 1.031 Step Time 27255000 54510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41925e+03 2.44101e+04 1.80741e+04 2.45850e+02 3.46196e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58106e+04 -2.31159e+03 -2.59108e+05 6.20328e+02 -1.44378e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50127e+04 -8.93649e+04 9.50148e+05 2.94459e+02 -2.08725e+02 Constr. rmsd 2.99245e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27255999 vol min/aver 0.387! load imb.: force 13.6% pme mesh/force 1.113 Step Time 27256000 54512.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55231e+03 2.44939e+04 1.80000e+04 1.78411e+02 3.41853e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60172e+04 -2.28207e+03 -2.59089e+05 6.38809e+02 -1.44072e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42954e+04 -8.97762e+04 9.50118e+05 2.90620e+02 1.01696e+02 Constr. rmsd 2.93869e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27256999 vol min/aver 0.390! load imb.: force 12.2% pme mesh/force 1.055 Step Time 27257000 54514.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28233e+03 2.44316e+04 1.80453e+04 2.02888e+02 3.45831e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60502e+04 -2.14525e+03 -2.58903e+05 6.32587e+02 -1.43945e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53811e+04 -8.85636e+04 9.50143e+05 2.96432e+02 3.13005e+02 Constr. rmsd 3.05104e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27257999 vol min/aver 0.348! load imb.: force 11.7% pme mesh/force 1.049 Step Time 27258000 54516.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33781e+03 2.41920e+04 1.80399e+04 1.77422e+02 3.47001e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59545e+04 -2.69033e+03 -2.58435e+05 5.99328e+02 -1.44354e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57902e+04 -8.85638e+04 9.50243e+05 2.98621e+02 6.59918e+01 Constr. rmsd 3.03807e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27258999 vol min/aver 0.363! load imb.: force 12.4% pme mesh/force 1.082 Step Time 27259000 54518.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49808e+03 2.41396e+04 1.80893e+04 1.90625e+02 3.57599e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61039e+04 -2.57195e+03 -2.58701e+05 6.45738e+02 -1.44029e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55928e+04 -8.84367e+04 9.50301e+05 2.97565e+02 -1.40550e+02 Constr. rmsd 2.94164e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27259999 vol min/aver 0.359! load imb.: force 11.8% pme mesh/force 1.076 Step Time 27260000 54520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50320e+03 2.41541e+04 1.78791e+04 2.00475e+02 3.53600e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59996e+04 -1.68536e+03 -2.59852e+05 6.15950e+02 -1.44649e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53596e+04 -8.92894e+04 9.50495e+05 2.96316e+02 2.94082e+02 Constr. rmsd 2.97208e-06 DD step 27260999 vol min/aver 0.353 load imb.: force 10.0% pme mesh/force 1.057 Step Time 27261000 54522.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68940e+03 2.45583e+04 1.78999e+04 1.57336e+02 3.35494e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57488e+04 -2.49856e+03 -2.59115e+05 6.04404e+02 -1.44600e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48641e+04 -8.97362e+04 9.50487e+05 2.93664e+02 -2.89141e+02 Constr. rmsd 2.88542e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27261999 vol min/aver 0.371! load imb.: force 9.9% pme mesh/force 1.061 Step Time 27262000 54524.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25799e+03 2.42970e+04 1.79039e+04 2.08350e+02 3.46593e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57863e+04 -2.19958e+03 -2.59160e+05 6.49369e+02 -1.44791e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53157e+04 -8.94755e+04 9.50365e+05 2.96081e+02 1.37322e+02 Constr. rmsd 3.04079e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27262999 vol min/aver 0.342! load imb.: force 9.0% pme mesh/force 1.047 Step Time 27263000 54526.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43679e+03 2.44879e+04 1.80536e+04 1.85575e+02 3.47193e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59716e+04 -2.90575e+03 -2.58460e+05 5.78363e+02 -1.44180e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52509e+04 -8.89295e+04 9.50621e+05 2.95734e+02 -6.86580e+00 Constr. rmsd 3.09608e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27263999 vol min/aver 0.321! load imb.: force 11.3% pme mesh/force 1.076 Step Time 27264000 54528.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31891e+03 2.41274e+04 1.80528e+04 2.02766e+02 3.45012e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60533e+04 -2.12882e+03 -2.58950e+05 6.28855e+02 -1.44245e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48077e+04 -8.94370e+04 9.50513e+05 2.93362e+02 2.84093e+02 Constr. rmsd 3.02337e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27264999 vol min/aver 0.341! load imb.: force 13.9% pme mesh/force 1.022 Step Time 27265000 54530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53660e+03 2.41885e+04 1.80524e+04 1.87738e+02 3.48156e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58587e+04 -1.75318e+03 -2.59934e+05 6.21699e+02 -1.44760e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46239e+04 -9.01359e+04 9.50476e+05 2.92379e+02 7.16016e+00 Constr. rmsd 2.93908e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27265999 vol min/aver 0.369! load imb.: force 9.5% pme mesh/force 1.094 Step Time 27266000 54532.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49303e+03 2.39289e+04 1.76876e+04 1.60941e+02 3.39939e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57539e+04 -1.36932e+03 -2.59677e+05 6.40043e+02 -1.44983e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47364e+04 -9.02461e+04 9.50385e+05 2.92981e+02 4.45949e+02 Constr. rmsd 3.13388e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27266999 vol min/aver 0.341! load imb.: force 13.7% pme mesh/force 1.093 Step Time 27267000 54534.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54519e+03 2.39759e+04 1.79530e+04 1.90141e+02 3.36158e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56751e+04 -1.99960e+03 -2.58555e+05 6.50387e+02 -1.44203e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52279e+04 -8.89755e+04 9.50497e+05 2.95612e+02 8.24713e+01 Constr. rmsd 3.04421e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27267999 vol min/aver 0.333! load imb.: force 14.8% pme mesh/force 1.116 Step Time 27268000 54536.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54958e+03 2.44224e+04 1.79659e+04 1.65275e+02 3.39876e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56837e+04 -1.81972e+03 -2.58620e+05 6.40081e+02 -1.43613e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54148e+04 -8.81986e+04 9.50507e+05 2.96612e+02 2.08162e+02 Constr. rmsd 3.11434e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27268999 vol min/aver 0.345! load imb.: force 8.9% pme mesh/force 1.048 Step Time 27269000 54538.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32355e+03 2.43992e+04 1.79048e+04 1.74731e+02 3.49950e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58244e+04 -1.70900e+03 -2.58994e+05 6.48036e+02 -1.43929e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55212e+04 -8.84076e+04 9.50486e+05 2.97181e+02 4.56547e+02 Constr. rmsd 3.03416e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27269999 vol min/aver 0.350! load imb.: force 10.9% pme mesh/force 1.078 Step Time 27270000 54540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35941e+03 2.46414e+04 1.77568e+04 1.50118e+02 3.36762e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58196e+04 -1.76566e+03 -2.59653e+05 6.29910e+02 -1.44694e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55073e+04 -8.91865e+04 9.50604e+05 2.97107e+02 5.42917e+02 Constr. rmsd 2.99024e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27270999 vol min/aver 0.319! load imb.: force 11.3% pme mesh/force 1.085 Step Time 27271000 54542.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41521e+03 2.44295e+04 1.78199e+04 1.57554e+02 3.37447e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58072e+04 -2.32243e+03 -2.58827e+05 6.59228e+02 -1.44486e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51330e+04 -8.93530e+04 9.50595e+05 2.95103e+02 -1.72572e+02 Constr. rmsd 2.94185e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27271999 vol min/aver 0.316! load imb.: force 22.2% pme mesh/force 1.064 Step Time 27272000 54544.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41294e+03 2.42650e+04 1.80102e+04 1.55174e+02 3.38030e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58155e+04 -2.53561e+03 -2.58422e+05 6.14297e+02 -1.44304e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51953e+04 -8.91089e+04 9.50787e+05 2.95437e+02 -2.81936e+01 Constr. rmsd 2.98303e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27272999 vol min/aver 0.352! load imb.: force 14.4% pme mesh/force 1.068 Step Time 27273000 54546.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60200e+03 2.48981e+04 1.79716e+04 1.85276e+02 3.33070e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57646e+04 -2.83139e+03 -2.57803e+05 6.56470e+02 -1.43225e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52101e+04 -8.80152e+04 9.50861e+05 2.95516e+02 -2.43170e+02 Constr. rmsd 2.96000e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27273999 vol min/aver 0.348! load imb.: force 14.4% pme mesh/force 1.091 Step Time 27274000 54548.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57093e+03 2.42201e+04 1.78875e+04 2.29355e+02 3.46123e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62172e+04 -2.56510e+03 -2.59019e+05 6.27668e+02 -1.44370e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54882e+04 -8.88820e+04 9.50936e+05 2.97005e+02 2.61552e+02 Constr. rmsd 3.01436e-06 DD step 27274999 vol min/aver 0.353 load imb.: force 10.7% pme mesh/force 1.077 Step Time 27275000 54550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53860e+03 2.43014e+04 1.78469e+04 1.84009e+02 3.30370e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58635e+04 -1.97171e+03 -2.59324e+05 6.20101e+02 -1.44637e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54186e+04 -8.92184e+04 9.50938e+05 2.96632e+02 -2.09004e+02 Constr. rmsd 2.98686e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27275999 vol min/aver 0.346! load imb.: force 11.6% pme mesh/force 1.070 Step Time 27276000 54552.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37000e+03 2.39559e+04 1.79687e+04 1.77853e+02 3.47097e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60357e+04 -2.69919e+03 -2.59315e+05 6.46033e+02 -1.45389e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49917e+04 -9.03970e+04 9.50912e+05 2.94347e+02 -2.46574e+02 Constr. rmsd 2.96014e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27276999 vol min/aver 0.356! load imb.: force 13.1% pme mesh/force 1.063 Step Time 27277000 54554.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34389e+03 2.43205e+04 1.78486e+04 2.07505e+02 3.45944e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58702e+04 -1.65609e+03 -2.59743e+05 6.13721e+02 -1.44735e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47675e+04 -8.99676e+04 9.50826e+05 2.93147e+02 5.44016e+02 Constr. rmsd 2.96950e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27277999 vol min/aver 0.362! load imb.: force 11.8% pme mesh/force 1.029 Step Time 27278000 54556.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35074e+03 2.43126e+04 1.78989e+04 1.94754e+02 3.46776e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58968e+04 -2.11653e+03 -2.59150e+05 6.65642e+02 -1.44479e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49785e+04 -8.95005e+04 9.50971e+05 2.94276e+02 -3.28028e+00 Constr. rmsd 3.06949e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27278999 vol min/aver 0.347! load imb.: force 10.6% pme mesh/force 1.058 Step Time 27279000 54558.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45558e+03 2.41228e+04 1.77706e+04 1.81062e+02 3.34748e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56915e+04 -1.85993e+03 -2.58786e+05 6.18793e+02 -1.44459e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49475e+04 -8.95111e+04 9.50709e+05 2.94110e+02 -2.26170e+02 Constr. rmsd 2.95183e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27279999 vol min/aver 0.351! load imb.: force 12.4% pme mesh/force 1.079 Step Time 27280000 54560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56615e+03 2.41894e+04 1.80583e+04 1.78235e+02 3.43074e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56021e+04 -2.35544e+03 -2.58112e+05 6.42729e+02 -1.43800e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49868e+04 -8.88130e+04 9.50785e+05 2.94321e+02 -1.81861e+02 Constr. rmsd 3.00462e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27280999 vol min/aver 0.356! load imb.: force 11.3% pme mesh/force 1.089 Step Time 27281000 54562.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70931e+03 2.43044e+04 1.78643e+04 1.59100e+02 3.44318e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56754e+04 -2.08956e+03 -2.58805e+05 6.44222e+02 -1.44095e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55131e+04 -8.85819e+04 9.50920e+05 2.97138e+02 -4.66439e+02 Constr. rmsd 2.96699e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27281999 vol min/aver 0.330! load imb.: force 13.2% pme mesh/force 1.128 Step Time 27282000 54564.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54904e+03 2.42144e+04 1.78356e+04 2.10762e+02 3.48006e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58785e+04 -2.68546e+03 -2.57873e+05 6.44978e+02 -1.43745e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54053e+04 -8.83399e+04 9.50948e+05 2.96561e+02 -3.78219e+02 Constr. rmsd 3.13010e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27282999 vol min/aver 0.322! load imb.: force 8.7% pme mesh/force 1.089 Step Time 27283000 54566.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41732e+03 2.43376e+04 1.78193e+04 1.73869e+02 3.42193e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59349e+04 -1.76139e+03 -2.59188e+05 6.29694e+02 -1.44215e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61876e+04 -8.80272e+04 9.51005e+05 3.00749e+02 5.20851e+02 Constr. rmsd 3.03987e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27283999 vol min/aver 0.287! load imb.: force 9.3% pme mesh/force 1.099 Step Time 27284000 54568.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58158e+03 2.46044e+04 1.80475e+04 1.81876e+02 3.39588e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61781e+04 -2.07073e+03 -2.58351e+05 6.53797e+02 -1.42779e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47572e+04 -8.80215e+04 9.50960e+05 2.93092e+02 -1.93386e+02 Constr. rmsd 3.10532e-06 DD step 27284999 vol min/aver 0.285 load imb.: force 10.9% pme mesh/force 1.065 Step Time 27285000 54570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34857e+03 2.43389e+04 1.78010e+04 1.92569e+02 3.49566e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59419e+04 -2.41292e+03 -2.58102e+05 6.09314e+02 -1.43787e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53434e+04 -8.84435e+04 9.50973e+05 2.96230e+02 4.46665e+02 Constr. rmsd 2.94539e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27285999 vol min/aver 0.308! load imb.: force 10.8% pme mesh/force 1.071 Step Time 27286000 54572.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45128e+03 2.40512e+04 1.78629e+04 2.18076e+02 3.53538e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60402e+04 -1.85621e+03 -2.58958e+05 6.33495e+02 -1.44022e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52001e+04 -8.88217e+04 9.51118e+05 2.95463e+02 2.56439e+02 Constr. rmsd 2.97685e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27286999 vol min/aver 0.309! load imb.: force 11.4% pme mesh/force 1.068 Step Time 27287000 54574.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42270e+03 2.41859e+04 1.79518e+04 2.18984e+02 3.34985e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58873e+04 -2.55669e+03 -2.58437e+05 6.40728e+02 -1.44337e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55980e+04 -8.87386e+04 9.51148e+05 2.97592e+02 -2.95882e+02 Constr. rmsd 3.01321e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27287999 vol min/aver 0.323! load imb.: force 11.7% pme mesh/force 1.111 Step Time 27288000 54576.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43992e+03 2.45023e+04 1.79185e+04 1.82062e+02 3.49520e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58688e+04 -1.78698e+03 -2.59578e+05 6.37111e+02 -1.44321e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54146e+04 -8.89063e+04 9.51193e+05 2.96611e+02 9.65323e+01 Constr. rmsd 3.00380e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27288999 vol min/aver 0.305! load imb.: force 11.0% pme mesh/force 1.083 Step Time 27289000 54578.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54243e+03 2.44719e+04 1.78155e+04 1.80030e+02 3.43898e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61558e+04 -2.45659e+03 -2.58548e+05 6.06196e+02 -1.43794e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50769e+04 -8.87174e+04 9.51286e+05 2.94803e+02 -4.41460e+02 Constr. rmsd 2.96988e-06 DD step 27289999 vol min/aver 0.323 load imb.: force 9.2% pme mesh/force 1.085 Step Time 27290000 54580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67455e+03 2.41539e+04 1.79851e+04 1.90184e+02 3.44159e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60813e+04 -2.66308e+03 -2.58341e+05 6.47983e+02 -1.43830e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58552e+04 -8.79743e+04 9.51257e+05 2.98969e+02 -4.51916e+02 Constr. rmsd 2.95933e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27290999 vol min/aver 0.317! load imb.: force 13.2% pme mesh/force 1.040 Step Time 27291000 54582.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55508e+03 2.41156e+04 1.78894e+04 1.55964e+02 3.44015e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61142e+04 -2.25016e+03 -2.59330e+05 6.21723e+02 -1.44688e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54854e+04 -8.92028e+04 9.51482e+05 2.96990e+02 -2.62419e+01 Constr. rmsd 2.92726e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27291999 vol min/aver 0.321! load imb.: force 10.9% pme mesh/force 1.061 Step Time 27292000 54584.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37203e+03 2.47107e+04 1.81898e+04 2.02011e+02 3.51804e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60589e+04 -2.21239e+03 -2.58954e+05 6.21602e+02 -1.43493e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47208e+04 -8.87724e+04 9.51628e+05 2.92897e+02 3.63956e+02 Constr. rmsd 3.00099e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27292999 vol min/aver 0.347! load imb.: force 11.7% pme mesh/force 1.101 Step Time 27293000 54586.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60718e+03 2.46030e+04 1.76905e+04 1.97779e+02 3.37287e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60291e+04 -2.80521e+03 -2.58202e+05 6.40531e+02 -1.43866e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51407e+04 -8.87253e+04 9.51656e+05 2.95145e+02 -1.93206e+02 Constr. rmsd 3.01507e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27293999 vol min/aver 0.341! load imb.: force 11.7% pme mesh/force 1.086 Step Time 27294000 54588.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37731e+03 2.44498e+04 1.78257e+04 1.89647e+02 3.44826e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59095e+04 -2.33584e+03 -2.59551e+05 6.30776e+02 -1.45056e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57508e+04 -8.93048e+04 9.51703e+05 2.98410e+02 4.13347e+02 Constr. rmsd 3.08595e-06 DD step 27294999 vol min/aver 0.328 load imb.: force 8.9% pme mesh/force 1.066 Step Time 27295000 54590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46185e+03 2.41785e+04 1.79890e+04 2.10221e+02 3.39245e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59575e+04 -2.07286e+03 -2.59528e+05 6.19880e+02 -1.44792e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52342e+04 -8.95575e+04 9.51728e+05 2.95645e+02 3.00987e+02 Constr. rmsd 2.87194e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27295999 vol min/aver 0.332! load imb.: force 7.8% pme mesh/force 1.066 Step Time 27296000 54592.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61262e+03 2.43046e+04 1.78219e+04 1.80945e+02 3.41548e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57776e+04 -2.23800e+03 -2.59218e+05 6.42395e+02 -1.44701e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52893e+04 -8.94116e+04 9.51653e+05 2.95940e+02 -3.46362e+02 Constr. rmsd 2.96695e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27296999 vol min/aver 0.343! load imb.: force 9.4% pme mesh/force 1.086 Step Time 27297000 54594.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44820e+03 2.41790e+04 1.78544e+04 1.63412e+02 3.49247e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60547e+04 -1.34380e+03 -2.60712e+05 6.37870e+02 -1.45226e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48271e+04 -9.03988e+04 9.51791e+05 2.93466e+02 6.44407e+02 Constr. rmsd 2.87599e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27297999 vol min/aver 0.338! load imb.: force 11.9% pme mesh/force 1.045 Step Time 27298000 54596.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52098e+03 2.41786e+04 1.81962e+04 1.66258e+02 3.45601e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55056e+04 -2.18671e+03 -2.59267e+05 6.43847e+02 -1.44786e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46811e+04 -9.01050e+04 9.51806e+05 2.92685e+02 7.15223e+00 Constr. rmsd 2.93889e-06 DD step 27298999 vol min/aver 0.329 load imb.: force 12.1% pme mesh/force 1.103 Step Time 27299000 54598.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46931e+03 2.42916e+04 1.79817e+04 1.57197e+02 3.52571e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57701e+04 -2.75086e+03 -2.58653e+05 6.31956e+02 -1.44577e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53120e+04 -8.92647e+04 9.51772e+05 2.96062e+02 -3.61655e+02 Constr. rmsd 2.89146e-06 DD step 27299999 vol min/aver 0.326 load imb.: force 12.0% pme mesh/force 1.106 Step Time 27300000 54600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46161e+03 2.40832e+04 1.80008e+04 1.80868e+02 3.54240e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60407e+04 -1.95040e+03 -2.59041e+05 6.11474e+02 -1.44071e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59857e+04 -8.80849e+04 9.51694e+05 2.99668e+02 3.84857e+02 Constr. rmsd 2.94597e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27300999 vol min/aver 0.345! load imb.: force 11.2% pme mesh/force 1.077 Step Time 27301000 54602.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51168e+03 2.44684e+04 1.79689e+04 1.64990e+02 3.34135e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56325e+04 -2.50137e+03 -2.58157e+05 6.08971e+02 -1.43961e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52593e+04 -8.87020e+04 9.51975e+05 2.95780e+02 -3.96848e+02 Constr. rmsd 2.99935e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27301999 vol min/aver 0.355! load imb.: force 11.3% pme mesh/force 1.086 Step Time 27302000 54604.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45350e+03 2.43075e+04 1.79177e+04 2.31926e+02 3.45869e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58724e+04 -2.53389e+03 -2.58643e+05 6.23747e+02 -1.44312e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57017e+04 -8.86102e+04 9.51973e+05 2.98147e+02 -5.27810e+01 Constr. rmsd 2.98748e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27302999 vol min/aver 0.349! load imb.: force 10.6% pme mesh/force 1.081 Step Time 27303000 54606.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64959e+03 2.44058e+04 1.79693e+04 1.75007e+02 3.49949e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57996e+04 -1.86629e+03 -2.59390e+05 5.97909e+02 -1.44159e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49454e+04 -8.92140e+04 9.52038e+05 2.94099e+02 -7.39359e+01 Constr. rmsd 2.98464e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27303999 vol min/aver 0.378! load imb.: force 10.4% pme mesh/force 1.110 Step Time 27304000 54608.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56101e+03 2.42629e+04 1.78733e+04 1.86086e+02 3.48601e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60885e+04 -2.04566e+03 -2.59265e+05 6.35076e+02 -1.44218e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58377e+04 -8.83802e+04 9.51897e+05 2.98875e+02 1.28951e+02 Constr. rmsd 3.01811e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27304999 vol min/aver 0.373! load imb.: force 8.7% pme mesh/force 1.077 Step Time 27305000 54610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45603e+03 2.43429e+04 1.79779e+04 2.08075e+02 3.51391e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60638e+04 -2.57347e+03 -2.58130e+05 6.22570e+02 -1.43519e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60457e+04 -8.74729e+04 9.51982e+05 2.99989e+02 1.26044e+02 Constr. rmsd 3.00819e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27305999 vol min/aver 0.350! load imb.: force 12.2% pme mesh/force 1.092 Step Time 27306000 54612.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67005e+03 2.47897e+04 1.78569e+04 1.91755e+02 3.40289e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60344e+04 -1.59082e+03 -2.59063e+05 6.31589e+02 -1.43076e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63117e+04 -8.67643e+04 9.52066e+05 3.01413e+02 6.97899e+02 Constr. rmsd 3.06591e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27306999 vol min/aver 0.368! load imb.: force 9.9% pme mesh/force 1.057 Step Time 27307000 54614.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51531e+03 2.45491e+04 1.80276e+04 1.70587e+02 3.41301e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58602e+04 -2.69804e+03 -2.58207e+05 6.53029e+02 -1.43717e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51256e+04 -8.85910e+04 9.51992e+05 2.95064e+02 -4.85856e+02 Constr. rmsd 2.95517e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27307999 vol min/aver 0.375! load imb.: force 13.0% pme mesh/force 1.047 Step Time 27308000 54616.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55936e+03 2.43156e+04 1.81439e+04 1.83590e+02 3.46509e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60547e+04 -2.65191e+03 -2.57900e+05 6.50683e+02 -1.43179e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53427e+04 -8.78367e+04 9.51984e+05 2.96226e+02 -2.74975e+02 Constr. rmsd 3.12263e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27308999 vol min/aver 0.357! load imb.: force 10.8% pme mesh/force 1.048 Step Time 27309000 54618.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47604e+03 2.42277e+04 1.81274e+04 2.26521e+02 3.45576e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60727e+04 -2.22296e+03 -2.58613e+05 5.88513e+02 -1.43661e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47562e+04 -8.89052e+04 9.52098e+05 2.93086e+02 1.41974e+02 Constr. rmsd 3.07072e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27309999 vol min/aver 0.365! load imb.: force 11.7% pme mesh/force 1.032 Step Time 27310000 54620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32642e+03 2.43737e+04 1.79475e+04 1.87080e+02 3.40501e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59960e+04 -1.38388e+03 -2.59863e+05 6.06801e+02 -1.44404e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51803e+04 -8.92241e+04 9.52041e+05 2.95357e+02 3.63342e+02 Constr. rmsd 3.09626e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27310999 vol min/aver 0.335! load imb.: force 14.7% pme mesh/force 1.076 Step Time 27311000 54622.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25926e+03 2.42476e+04 1.79655e+04 1.83611e+02 3.46407e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61600e+04 -2.82241e+03 -2.58014e+05 5.88633e+02 -1.43967e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51245e+04 -8.88430e+04 9.52037e+05 2.95058e+02 -3.99178e+02 Constr. rmsd 3.00378e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27311999 vol min/aver 0.349! load imb.: force 15.7% pme mesh/force 1.069 Step Time 27312000 54624.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51398e+03 2.43259e+04 1.81735e+04 1.50852e+02 3.58532e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60756e+04 -1.93673e+03 -2.60257e+05 6.34864e+02 -1.44734e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48654e+04 -8.98683e+04 9.52144e+05 2.93671e+02 -1.25883e+02 Constr. rmsd 3.04419e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27312999 vol min/aver 0.341! load imb.: force 8.9% pme mesh/force 1.068 Step Time 27313000 54626.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54386e+03 2.41792e+04 1.79903e+04 1.79531e+02 3.41828e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58925e+04 -2.33887e+03 -2.58867e+05 6.47175e+02 -1.44355e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46702e+04 -8.96845e+04 9.52230e+05 2.92626e+02 -3.92619e+02 Constr. rmsd 2.99301e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27313999 vol min/aver 0.346! load imb.: force 9.4% pme mesh/force 1.066 Step Time 27314000 54628.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42660e+03 2.42875e+04 1.79119e+04 1.99370e+02 3.47632e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60599e+04 -1.62996e+03 -2.59164e+05 6.51780e+02 -1.43781e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51038e+04 -8.86770e+04 9.52193e+05 2.94947e+02 2.67082e+02 Constr. rmsd 2.99701e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27314999 vol min/aver 0.361! load imb.: force 9.3% pme mesh/force 1.059 Step Time 27315000 54630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43381e+03 2.42800e+04 1.79211e+04 1.60218e+02 3.33330e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59030e+04 -2.15490e+03 -2.59182e+05 6.37866e+02 -1.44667e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53427e+04 -8.93247e+04 9.52415e+05 2.96226e+02 -5.46165e+02 Constr. rmsd 3.10687e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27315999 vol min/aver 0.338! load imb.: force 11.5% pme mesh/force 1.101 Step Time 27316000 54632.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42531e+03 2.47278e+04 1.78729e+04 2.06250e+02 3.37893e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56448e+04 -2.25698e+03 -2.59017e+05 6.42871e+02 -1.44375e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52765e+04 -8.90983e+04 9.52425e+05 2.95872e+02 9.89798e+01 Constr. rmsd 2.97176e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27316999 vol min/aver 0.336! load imb.: force 13.2% pme mesh/force 1.062 Step Time 27317000 54634.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34364e+03 2.48149e+04 1.81000e+04 2.06553e+02 3.54531e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59532e+04 -2.50119e+03 -2.57875e+05 6.27924e+02 -1.42785e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60866e+04 -8.66983e+04 9.52355e+05 3.00208e+02 3.43117e+02 Constr. rmsd 3.00357e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27317999 vol min/aver 0.336! load imb.: force 12.3% pme mesh/force 1.056 Step Time 27318000 54636.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72130e+03 2.46280e+04 1.80140e+04 1.45986e+02 3.51236e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58308e+04 -1.49122e+03 -2.59231e+05 6.27361e+02 -1.43242e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53169e+04 -8.79250e+04 9.52242e+05 2.96088e+02 2.40446e+02 Constr. rmsd 3.06017e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27318999 vol min/aver 0.340! load imb.: force 12.2% pme mesh/force 1.047 Step Time 27319000 54638.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51837e+03 2.45651e+04 1.81134e+04 2.01265e+02 3.44071e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58872e+04 -2.61665e+03 -2.58559e+05 5.91067e+02 -1.43858e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62824e+04 -8.75757e+04 9.52364e+05 3.01256e+02 -2.19248e+02 Constr. rmsd 3.06139e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27319999 vol min/aver 0.332! load imb.: force 11.5% pme mesh/force 1.041 Step Time 27320000 54640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26185e+03 2.47728e+04 1.81218e+04 1.74310e+02 3.45883e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58057e+04 -2.14994e+03 -2.58619e+05 5.93531e+02 -1.43580e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50783e+04 -8.85017e+04 9.52451e+05 2.94811e+02 2.55192e+00 Constr. rmsd 2.92341e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27320999 vol min/aver 0.340! load imb.: force 17.4% pme mesh/force 1.026 Step Time 27321000 54642.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66977e+03 2.40875e+04 1.78987e+04 1.78721e+02 3.47262e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61113e+04 -2.03227e+03 -2.59351e+05 6.12655e+02 -1.44352e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59086e+04 -8.84438e+04 9.52529e+05 2.99255e+02 -7.41468e+01 Constr. rmsd 3.03648e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27321999 vol min/aver 0.312! load imb.: force 12.2% pme mesh/force 1.082 Step Time 27322000 54644.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42172e+03 2.41950e+04 1.78518e+04 1.80472e+02 3.35913e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58378e+04 -2.07620e+03 -2.59722e+05 5.98281e+02 -1.45354e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50911e+04 -9.02624e+04 9.52692e+05 2.94879e+02 -4.40766e+01 Constr. rmsd 2.96485e-06 DD step 27322999 vol min/aver 0.289 load imb.: force 9.1% pme mesh/force 1.065 Step Time 27323000 54646.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52458e+03 2.43689e+04 1.79757e+04 2.17679e+02 3.40017e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57690e+04 -2.68358e+03 -2.59314e+05 6.37126e+02 -1.45104e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53247e+04 -8.97796e+04 9.52801e+05 2.96129e+02 -2.86026e+02 Constr. rmsd 3.11123e-06 DD step 27323999 vol min/aver 0.312 load imb.: force 12.6% pme mesh/force 1.083 Step Time 27324000 54648.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67714e+03 2.46506e+04 1.78809e+04 1.86838e+02 3.40292e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60840e+04 -2.85157e+03 -2.59061e+05 6.49446e+02 -1.44381e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45218e+04 -8.98590e+04 9.52785e+05 2.91832e+02 -1.06682e+02 Constr. rmsd 2.97345e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27324999 vol min/aver 0.298! load imb.: force 10.8% pme mesh/force 1.072 Step Time 27325000 54650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45506e+03 2.43365e+04 1.80705e+04 1.88187e+02 3.38619e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61400e+04 -2.61182e+03 -2.59302e+05 6.50085e+02 -1.44687e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53338e+04 -8.93531e+04 9.52923e+05 2.96178e+02 -1.10626e+02 Constr. rmsd 3.08693e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27325999 vol min/aver 0.319! load imb.: force 10.2% pme mesh/force 1.046 Step Time 27326000 54652.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51025e+03 2.39153e+04 1.79446e+04 2.10353e+02 3.45149e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58934e+04 -2.14020e+03 -2.59953e+05 6.45093e+02 -1.45522e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49426e+04 -9.05797e+04 9.52800e+05 2.94084e+02 -3.05562e+02 Constr. rmsd 3.18737e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27326999 vol min/aver 0.329! load imb.: force 10.9% pme mesh/force 1.071 Step Time 27327000 54654.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47719e+03 2.44175e+04 1.79344e+04 2.07522e+02 3.27418e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59190e+04 -2.42077e+03 -2.59454e+05 5.96149e+02 -1.45049e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46963e+04 -9.03528e+04 9.52918e+05 2.92766e+02 -4.52292e+02 Constr. rmsd 3.04331e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27327999 vol min/aver 0.316! load imb.: force 13.4% pme mesh/force 1.027 Step Time 27328000 54656.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42860e+03 2.43132e+04 1.80586e+04 1.99597e+02 3.39919e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60328e+04 -2.50234e+03 -2.58726e+05 5.82485e+02 -1.44214e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53028e+04 -8.89112e+04 9.52827e+05 2.96012e+02 -2.16653e+02 Constr. rmsd 2.97451e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27328999 vol min/aver 0.336! load imb.: force 9.5% pme mesh/force 1.044 Step Time 27329000 54658.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35071e+03 2.38856e+04 1.81607e+04 1.80929e+02 3.51007e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59236e+04 -2.35808e+03 -2.59303e+05 5.88163e+02 -1.45061e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55438e+04 -8.95172e+04 9.52860e+05 2.97303e+02 -1.94184e+02 Constr. rmsd 3.16693e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27329999 vol min/aver 0.332! load imb.: force 11.1% pme mesh/force 1.062 Step Time 27330000 54660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47293e+03 2.44429e+04 1.81136e+04 1.39976e+02 3.48109e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58741e+04 -2.16139e+03 -2.58995e+05 6.18758e+02 -1.44013e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46703e+04 -8.93422e+04 9.53020e+05 2.92627e+02 4.48095e+02 Constr. rmsd 3.01926e-06 DD step 27330999 vol min/aver 0.353 load imb.: force 10.7% pme mesh/force 1.030 Step Time 27331000 54662.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63412e+03 2.38357e+04 1.80729e+04 1.70891e+02 3.51610e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58703e+04 -2.37849e+03 -2.58820e+05 6.15695e+02 -1.44483e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50382e+04 -8.94451e+04 9.52958e+05 2.94596e+02 8.89125e+01 Constr. rmsd 2.96185e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27331999 vol min/aver 0.362! load imb.: force 9.9% pme mesh/force 1.093 Step Time 27332000 54664.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30609e+03 2.41848e+04 1.81661e+04 1.87885e+02 3.60191e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58741e+04 -2.05083e+03 -2.59320e+05 6.17280e+02 -1.44433e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55119e+04 -8.89208e+04 9.52950e+05 2.97132e+02 4.01232e+02 Constr. rmsd 2.92938e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27332999 vol min/aver 0.365! load imb.: force 10.4% pme mesh/force 1.083 Step Time 27333000 54666.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41171e+03 2.43520e+04 1.80120e+04 1.74385e+02 3.43303e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61437e+04 -2.08349e+03 -2.59258e+05 6.09871e+02 -1.44205e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52116e+04 -8.89936e+04 9.52924e+05 2.95524e+02 5.02522e+02 Constr. rmsd 3.09015e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27333999 vol min/aver 0.337! load imb.: force 15.6% pme mesh/force 1.042 Step Time 27334000 54668.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54040e+03 2.45757e+04 1.79784e+04 1.71942e+02 3.36144e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56736e+04 -2.43294e+03 -2.58241e+05 6.28593e+02 -1.43744e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58331e+04 -8.79111e+04 9.52943e+05 2.98851e+02 6.34774e+00 Constr. rmsd 2.97088e-06 DD step 27334999 vol min/aver 0.355 load imb.: force 9.9% pme mesh/force 1.087 Step Time 27335000 54670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46782e+03 2.41752e+04 1.79601e+04 1.82519e+02 3.38242e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57881e+04 -2.07418e+03 -2.59009e+05 5.94293e+02 -1.44533e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48305e+04 -8.97021e+04 9.53100e+05 2.93485e+02 2.86967e+02 Constr. rmsd 2.92766e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27335999 vol min/aver 0.340! load imb.: force 9.4% pme mesh/force 1.106 Step Time 27336000 54672.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51633e+03 2.46540e+04 1.82181e+04 1.97436e+02 3.42222e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55975e+04 -2.35057e+03 -2.59028e+05 6.51780e+02 -1.44122e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50929e+04 -8.90287e+04 9.53264e+05 2.94889e+02 6.42709e+01 Constr. rmsd 2.97907e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27336999 vol min/aver 0.364! load imb.: force 11.4% pme mesh/force 1.058 Step Time 27337000 54674.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46184e+03 2.43972e+04 1.80574e+04 1.91630e+02 3.37905e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56817e+04 -2.67914e+03 -2.58358e+05 6.23991e+02 -1.44244e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50438e+04 -8.92005e+04 9.53300e+05 2.94626e+02 -1.47293e+02 Constr. rmsd 2.96083e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27337999 vol min/aver 0.362! load imb.: force 10.7% pme mesh/force 1.100 Step Time 27338000 54676.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52769e+03 2.39210e+04 1.80514e+04 1.99595e+02 3.45691e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58719e+04 -1.89556e+03 -2.59982e+05 5.88632e+02 -1.45261e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47185e+04 -9.05421e+04 9.53301e+05 2.92885e+02 -8.00013e+00 Constr. rmsd 2.90426e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27338999 vol min/aver 0.358! load imb.: force 11.4% pme mesh/force 1.075 Step Time 27339000 54678.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38637e+03 2.46052e+04 1.80750e+04 2.19650e+02 3.34294e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59405e+04 -2.96002e+03 -2.58111e+05 6.23910e+02 -1.43877e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51818e+04 -8.86954e+04 9.53384e+05 2.95365e+02 -1.67843e+02 Constr. rmsd 3.08538e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27339999 vol min/aver 0.365! load imb.: force 10.5% pme mesh/force 1.077 Step Time 27340000 54680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41821e+03 2.40613e+04 1.82324e+04 2.00179e+02 3.48002e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62007e+04 -2.73685e+03 -2.58486e+05 5.94285e+02 -1.44036e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56412e+04 -8.83944e+04 9.53276e+05 2.97824e+02 -1.69818e+02 Constr. rmsd 2.91569e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27340999 vol min/aver 0.360! load imb.: force 10.0% pme mesh/force 1.083 Step Time 27341000 54682.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70450e+03 2.44216e+04 1.79565e+04 1.99352e+02 3.35324e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62010e+04 -1.90307e+03 -2.59071e+05 6.04801e+02 -1.43533e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50423e+04 -8.84909e+04 9.53290e+05 2.94618e+02 -2.75572e+02 Constr. rmsd 3.08130e-06 DD step 27341999 vol min/aver 0.358 load imb.: force 11.0% pme mesh/force 1.072 Step Time 27342000 54684.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61165e+03 2.40083e+04 1.81718e+04 2.07609e+02 3.46824e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58252e+04 -2.60575e+03 -2.58707e+05 6.21868e+02 -1.44398e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48268e+04 -8.95715e+04 9.53182e+05 2.93465e+02 -4.33458e+02 Constr. rmsd 2.82152e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27342999 vol min/aver 0.356! load imb.: force 10.2% pme mesh/force 1.083 Step Time 27343000 54686.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49143e+03 2.45225e+04 1.79963e+04 1.89936e+02 3.33269e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57274e+04 -1.99180e+03 -2.59162e+05 6.09346e+02 -1.44284e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52798e+04 -8.90043e+04 9.53410e+05 2.95889e+02 -1.26085e+02 Constr. rmsd 3.12084e-06 DD step 27343999 vol min/aver 0.349 load imb.: force 7.8% pme mesh/force 1.076 Step Time 27344000 54688.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52275e+03 2.44524e+04 1.80256e+04 1.91233e+02 3.45046e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58732e+04 -2.88286e+03 -2.58049e+05 6.41068e+02 -1.43775e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41453e+04 -8.96298e+04 9.53412e+05 2.89817e+02 2.18334e+02 Constr. rmsd 2.95737e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27344999 vol min/aver 0.369! load imb.: force 8.9% pme mesh/force 1.047 Step Time 27345000 54690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48651e+03 2.42336e+04 1.78479e+04 2.11826e+02 3.44762e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58702e+04 -2.26219e+03 -2.59603e+05 5.90771e+02 -1.45176e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48140e+04 -9.03623e+04 9.53420e+05 2.93396e+02 -2.34233e+02 Constr. rmsd 2.91191e-06 DD step 27345999 vol min/aver 0.357 load imb.: force 9.7% pme mesh/force 1.066 Step Time 27346000 54692.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43063e+03 2.44230e+04 1.80022e+04 2.03169e+02 3.32044e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60555e+04 -2.84606e+03 -2.58685e+05 6.05525e+02 -1.44491e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54172e+04 -8.90734e+04 9.53469e+05 2.96625e+02 -4.97319e+02 Constr. rmsd 3.26748e-06 DD step 27346999 vol min/aver 0.363 load imb.: force 10.8% pme mesh/force 1.094 Step Time 27347000 54694.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69076e+03 2.44413e+04 1.81391e+04 1.82275e+02 3.53149e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59579e+04 -3.05635e+03 -2.58080e+05 6.39620e+02 -1.43554e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52817e+04 -8.82719e+04 9.53538e+05 2.95900e+02 -1.95766e+02 Constr. rmsd 2.99913e-06 DD step 27347999 vol min/aver 0.374 load imb.: force 13.1% pme mesh/force 1.085 Step Time 27348000 54696.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51056e+03 2.44089e+04 1.80456e+04 1.49249e+02 3.40921e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59895e+04 -2.20606e+03 -2.58829e+05 6.19761e+02 -1.43903e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53964e+04 -8.85063e+04 9.53490e+05 2.96513e+02 3.71649e+01 Constr. rmsd 2.99852e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27348999 vol min/aver 0.368! load imb.: force 9.9% pme mesh/force 1.037 Step Time 27349000 54698.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56861e+03 2.44597e+04 1.82038e+04 1.73043e+02 3.39717e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57581e+04 -1.91989e+03 -2.58764e+05 6.26834e+02 -1.43497e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55587e+04 -8.79378e+04 9.53635e+05 2.97382e+02 9.40364e+01 Constr. rmsd 3.03158e-06 DD step 27349999 vol min/aver 0.377 load imb.: force 12.5% pme mesh/force 1.024 Step Time 27350000 54700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47337e+03 2.42633e+04 1.80581e+04 1.63095e+02 3.48616e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57009e+04 -3.00566e+03 -2.58302e+05 6.56046e+02 -1.44507e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52935e+04 -8.92131e+04 9.53608e+05 2.95963e+02 -1.53763e+02 Constr. rmsd 3.17459e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27350999 vol min/aver 0.392! load imb.: force 10.0% pme mesh/force 1.093 Step Time 27351000 54702.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48596e+03 2.40949e+04 1.80097e+04 1.72413e+02 3.39303e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57525e+04 -2.50952e+03 -2.58499e+05 6.48682e+02 -1.44451e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53758e+04 -8.90751e+04 9.53561e+05 2.96403e+02 -3.36589e+02 Constr. rmsd 3.03428e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27351999 vol min/aver 0.378! load imb.: force 11.6% pme mesh/force 1.057 Step Time 27352000 54704.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37611e+03 2.42703e+04 1.81167e+04 1.85700e+02 3.43721e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56088e+04 -2.35187e+03 -2.58983e+05 6.38313e+02 -1.44702e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54812e+04 -8.92207e+04 9.53776e+05 2.96967e+02 3.01319e+02 Constr. rmsd 3.04593e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27352999 vol min/aver 0.358! load imb.: force 10.8% pme mesh/force 1.063 Step Time 27353000 54706.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38103e+03 2.41907e+04 1.79878e+04 1.95981e+02 3.40375e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57712e+04 -2.37052e+03 -2.58801e+05 6.31431e+02 -1.44610e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58973e+04 -8.87122e+04 9.53821e+05 2.99194e+02 -2.78699e+02 Constr. rmsd 3.04465e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27353999 vol min/aver 0.359! load imb.: force 9.1% pme mesh/force 1.119 Step Time 27354000 54708.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53175e+03 2.47159e+04 1.81594e+04 1.66930e+02 3.42022e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55349e+04 -2.66558e+03 -2.57914e+05 6.02260e+02 -1.43448e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55716e+04 -8.78768e+04 9.53862e+05 2.97451e+02 -3.81133e+02 Constr. rmsd 3.00217e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27354999 vol min/aver 0.351! load imb.: force 12.4% pme mesh/force 1.082 Step Time 27355000 54710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60704e+03 2.42373e+04 1.79732e+04 1.71543e+02 3.37289e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56475e+04 -2.05455e+03 -2.58563e+05 6.66403e+02 -1.43941e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64028e+04 -8.75385e+04 9.53809e+05 3.01900e+02 -2.16417e+02 Constr. rmsd 3.05609e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27355999 vol min/aver 0.340! load imb.: force 11.4% pme mesh/force 1.094 Step Time 27356000 54712.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63946e+03 2.49249e+04 1.79268e+04 2.18482e+02 3.47464e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54757e+04 -2.14968e+03 -2.58468e+05 6.36816e+02 -1.43321e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54019e+04 -8.79193e+04 9.53821e+05 2.96543e+02 -2.59783e+02 Constr. rmsd 2.99919e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27356999 vol min/aver 0.339! load imb.: force 8.9% pme mesh/force 1.051 Step Time 27357000 54714.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33682e+03 2.42142e+04 1.82359e+04 1.75737e+02 3.43865e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55252e+04 -2.01756e+03 -2.59080e+05 5.90017e+02 -1.44581e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52950e+04 -8.92863e+04 9.53795e+05 2.95971e+02 4.84857e+02 Constr. rmsd 2.95453e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27357999 vol min/aver 0.356! load imb.: force 11.5% pme mesh/force 1.086 Step Time 27358000 54716.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52002e+03 2.43708e+04 1.80521e+04 1.61369e+02 3.33633e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54235e+04 -2.34080e+03 -2.58320e+05 6.17849e+02 -1.44179e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51112e+04 -8.90681e+04 9.53819e+05 2.94987e+02 2.28231e+02 Constr. rmsd 2.97713e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27358999 vol min/aver 0.365! load imb.: force 11.7% pme mesh/force 1.103 Step Time 27359000 54718.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38160e+03 2.41241e+04 1.80091e+04 1.71999e+02 3.44551e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.52535e+04 -1.59468e+03 -2.59294e+05 6.09012e+02 -1.44894e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48346e+04 -9.00591e+04 9.53731e+05 2.93506e+02 -7.17238e+02 Constr. rmsd 3.07381e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27359999 vol min/aver 0.358! load imb.: force 12.9% pme mesh/force 1.096 Step Time 27360000 54720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46295e+03 2.40893e+04 1.81958e+04 2.23586e+02 3.49621e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54887e+04 -2.62497e+03 -2.58442e+05 5.90548e+02 -1.44519e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52778e+04 -8.92416e+04 9.53883e+05 2.95879e+02 -3.01417e+02 Constr. rmsd 3.02477e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27360999 vol min/aver 0.362! load imb.: force 10.8% pme mesh/force 1.128 Step Time 27361000 54722.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26221e+03 2.43846e+04 1.82278e+04 1.62551e+02 3.53834e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.52709e+04 -1.93422e+03 -2.59071e+05 6.10629e+02 -1.44548e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52691e+04 -8.92792e+04 9.53979e+05 2.95832e+02 1.80664e+02 Constr. rmsd 2.98913e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27361999 vol min/aver 0.363! load imb.: force 11.0% pme mesh/force 1.088 Step Time 27362000 54724.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56936e+03 2.44304e+04 1.80278e+04 2.03641e+02 3.31065e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.51850e+04 -2.29387e+03 -2.58544e+05 6.16718e+02 -1.44494e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52740e+04 -8.92199e+04 9.54133e+05 2.95858e+02 -3.45903e+02 Constr. rmsd 3.10975e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27362999 vol min/aver 0.359! load imb.: force 12.6% pme mesh/force 1.071 Step Time 27363000 54726.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24625e+03 2.43789e+04 1.79345e+04 2.00217e+02 3.42966e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55961e+04 -2.17769e+03 -2.58625e+05 6.43216e+02 -1.44374e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50596e+04 -8.93146e+04 9.54092e+05 2.94711e+02 1.30749e+02 Constr. rmsd 2.94253e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27363999 vol min/aver 0.378! load imb.: force 11.1% pme mesh/force 1.122 Step Time 27364000 54728.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36555e+03 2.44546e+04 1.79272e+04 2.01236e+02 3.59228e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56066e+04 -1.81756e+03 -2.59422e+05 5.98800e+02 -1.44493e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51031e+04 -8.93904e+04 9.54102e+05 2.94943e+02 6.61991e+01 Constr. rmsd 2.92198e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27364999 vol min/aver 0.366! load imb.: force 9.7% pme mesh/force 1.121 Step Time 27365000 54730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57712e+03 2.43817e+04 1.78983e+04 2.15739e+02 3.28577e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.51750e+04 -2.30856e+03 -2.58673e+05 6.50707e+02 -1.44797e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47511e+04 -9.00460e+04 9.54078e+05 2.93059e+02 -3.25163e+02 Constr. rmsd 3.01985e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27365999 vol min/aver 0.357! load imb.: force 12.6% pme mesh/force 1.071 Step Time 27366000 54732.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38184e+03 2.45417e+04 1.79511e+04 2.41846e+02 3.24670e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54320e+04 -1.87205e+03 -2.59044e+05 6.05060e+02 -1.44516e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51756e+04 -8.93405e+04 9.54048e+05 2.95332e+02 -4.54867e+02 Constr. rmsd 3.04648e-06 DD step 27366999 vol min/aver 0.350 load imb.: force 10.4% pme mesh/force 1.074 Step Time 27367000 54734.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50567e+03 2.41324e+04 1.80278e+04 1.52039e+02 3.44056e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54347e+04 -2.68960e+03 -2.58391e+05 6.02449e+02 -1.44785e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57945e+04 -8.89904e+04 9.54096e+05 2.98644e+02 -2.62378e+02 Constr. rmsd 3.03702e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27367999 vol min/aver 0.344! load imb.: force 10.0% pme mesh/force 1.096 Step Time 27368000 54736.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48513e+03 2.43133e+04 1.80153e+04 2.02186e+02 3.46585e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54583e+04 -1.78027e+03 -2.59038e+05 6.03672e+02 -1.44274e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59975e+04 -8.82769e+04 9.54087e+05 2.99731e+02 4.37377e+02 Constr. rmsd 3.02294e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27368999 vol min/aver 0.324! load imb.: force 10.8% pme mesh/force 1.050 Step Time 27369000 54738.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47458e+03 2.39145e+04 1.80838e+04 1.95084e+02 3.37268e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53902e+04 -1.28196e+03 -2.59723e+05 6.22054e+02 -1.44952e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47978e+04 -9.01545e+04 9.54251e+05 2.93309e+02 5.02763e+00 Constr. rmsd 2.85391e-06 DD step 27369999 vol min/aver 0.359 load imb.: force 10.7% pme mesh/force 1.106 Step Time 27370000 54740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53514e+03 2.44831e+04 1.80269e+04 1.90196e+02 3.42067e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54912e+04 -2.03388e+03 -2.59452e+05 6.59727e+02 -1.44679e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49226e+04 -8.97560e+04 9.54370e+05 2.93977e+02 -2.53744e+01 Constr. rmsd 3.00352e-06 DD step 27370999 vol min/aver 0.346 load imb.: force 12.5% pme mesh/force 1.109 Step Time 27371000 54742.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53390e+03 2.44650e+04 1.79262e+04 1.94907e+02 3.40818e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55538e+04 -2.02706e+03 -2.59350e+05 6.48235e+02 -1.44647e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51836e+04 -8.94636e+04 9.54449e+05 2.95374e+02 -2.44161e+02 Constr. rmsd 2.84956e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27371999 vol min/aver 0.367! load imb.: force 12.1% pme mesh/force 1.103 Step Time 27372000 54744.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43772e+03 2.42825e+04 1.79702e+04 2.49929e+02 3.37025e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53195e+04 -2.04597e+03 -2.59280e+05 6.06176e+02 -1.45090e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54146e+04 -8.96753e+04 9.54431e+05 2.96611e+02 -3.33420e+02 Constr. rmsd 2.93535e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27372999 vol min/aver 0.366! load imb.: force 10.0% pme mesh/force 1.082 Step Time 27373000 54746.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29427e+03 2.45574e+04 1.78889e+04 1.57585e+02 3.46422e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57757e+04 -1.77046e+03 -2.59665e+05 6.28297e+02 -1.44669e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50437e+04 -8.96253e+04 9.54617e+05 2.94626e+02 2.69522e+02 Constr. rmsd 3.06138e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27373999 vol min/aver 0.344! load imb.: force 10.0% pme mesh/force 1.080 Step Time 27374000 54748.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38849e+03 2.45088e+04 1.81915e+04 1.89441e+02 3.46576e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54770e+04 -2.77692e+03 -2.58600e+05 6.11621e+02 -1.44544e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57265e+04 -8.88179e+04 9.54617e+05 2.98280e+02 4.84143e+00 Constr. rmsd 3.06348e-06 DD step 27374999 vol min/aver 0.363 load imb.: force 12.9% pme mesh/force 1.106 Step Time 27375000 54750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36902e+03 2.43012e+04 1.79267e+04 1.99950e+02 3.41161e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57098e+04 -2.14976e+03 -2.58992e+05 6.38528e+02 -1.44585e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51197e+04 -8.94649e+04 9.54453e+05 2.95032e+02 8.73869e+01 Constr. rmsd 2.99267e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27375999 vol min/aver 0.342! load imb.: force 10.7% pme mesh/force 1.076 Step Time 27376000 54752.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48891e+03 2.38856e+04 1.79133e+04 2.06258e+02 3.46202e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56470e+04 -2.52004e+03 -2.59014e+05 6.26381e+02 -1.45305e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50185e+04 -9.02863e+04 9.54601e+05 2.94491e+02 1.44956e+01 Constr. rmsd 3.01994e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27376999 vol min/aver 0.354! load imb.: force 13.2% pme mesh/force 1.049 Step Time 27377000 54754.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64745e+03 2.43118e+04 1.79233e+04 2.28942e+02 3.40606e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53867e+04 -1.69633e+03 -2.59204e+05 6.10199e+02 -1.44386e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54348e+04 -8.89509e+04 9.54582e+05 2.96719e+02 1.88306e+02 Constr. rmsd 3.13071e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27377999 vol min/aver 0.329! load imb.: force 12.7% pme mesh/force 1.063 Step Time 27378000 54756.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32895e+03 2.43906e+04 1.80130e+04 1.72118e+02 3.46933e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53161e+04 -2.44042e+03 -2.58597e+05 6.06075e+02 -1.44741e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51802e+04 -8.95612e+04 9.54713e+05 2.95356e+02 3.85533e+02 Constr. rmsd 2.85587e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27378999 vol min/aver 0.330! load imb.: force 10.4% pme mesh/force 1.078 Step Time 27379000 54758.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45119e+03 2.44328e+04 1.80195e+04 1.86617e+02 3.39593e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53031e+04 -2.57845e+03 -2.58921e+05 6.29031e+02 -1.45081e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54987e+04 -8.95827e+04 9.54833e+05 2.97061e+02 -2.30500e+02 Constr. rmsd 2.87397e-06 DD step 27379999 vol min/aver 0.315 load imb.: force 12.6% pme mesh/force 1.071 Step Time 27380000 54760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40351e+03 2.41758e+04 1.80258e+04 1.72920e+02 3.49121e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53151e+04 -2.33040e+03 -2.58442e+05 6.29710e+02 -1.44559e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54025e+04 -8.91562e+04 9.54853e+05 2.96546e+02 4.08651e+02 Constr. rmsd 3.10039e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27380999 vol min/aver 0.356! load imb.: force 13.1% pme mesh/force 1.077 Step Time 27381000 54762.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39787e+03 2.40936e+04 1.80414e+04 1.75700e+02 3.49012e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.52200e+04 -3.03435e+03 -2.57685e+05 6.07342e+02 -1.44693e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61298e+04 -8.85631e+04 9.54852e+05 3.00439e+02 -4.03608e+01 Constr. rmsd 3.05182e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27381999 vol min/aver 0.356! load imb.: force 10.6% pme mesh/force 1.078 Step Time 27382000 54764.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53238e+03 2.45298e+04 1.80395e+04 1.54560e+02 3.39496e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53726e+04 -2.52457e+03 -2.58407e+05 5.79318e+02 -1.44328e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60380e+04 -8.82900e+04 9.54923e+05 2.99948e+02 2.64900e+02 Constr. rmsd 2.93019e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27382999 vol min/aver 0.351! load imb.: force 10.6% pme mesh/force 1.064 Step Time 27383000 54766.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48413e+03 2.41821e+04 1.76982e+04 1.56650e+02 3.39706e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53659e+04 -2.52920e+03 -2.57810e+05 6.05148e+02 -1.44450e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52846e+04 -8.91652e+04 9.54960e+05 2.95915e+02 -7.01842e+01 Constr. rmsd 2.99868e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27383999 vol min/aver 0.346! load imb.: force 15.5% pme mesh/force 1.099 Step Time 27384000 54768.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32593e+03 2.44738e+04 1.79393e+04 2.02768e+02 3.45517e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53609e+04 -1.94589e+03 -2.59230e+05 6.46943e+02 -1.44772e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49435e+04 -8.98280e+04 9.54943e+05 2.94089e+02 3.67398e+02 Constr. rmsd 2.96712e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27384999 vol min/aver 0.347! load imb.: force 10.4% pme mesh/force 1.074 Step Time 27385000 54770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72868e+03 2.45457e+04 1.81053e+04 1.87869e+02 3.49790e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.51164e+04 -1.87541e+03 -2.58812e+05 6.03839e+02 -1.43902e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55986e+04 -8.83033e+04 9.55008e+05 2.97596e+02 3.57107e+02 Constr. rmsd 3.09503e-06 DD step 27385999 vol min/aver 0.336 load imb.: force 9.7% pme mesh/force 1.101 Step Time 27386000 54772.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51317e+03 2.44146e+04 1.81768e+04 1.79832e+02 3.42104e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54899e+04 -2.38016e+03 -2.58177e+05 6.62337e+02 -1.43700e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55248e+04 -8.81750e+04 9.55022e+05 2.97201e+02 1.30872e+01 Constr. rmsd 3.09223e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27386999 vol min/aver 0.358! load imb.: force 7.8% pme mesh/force 1.103 Step Time 27387000 54774.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55035e+03 2.47332e+04 1.82020e+04 2.01438e+02 3.40356e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54784e+04 -3.09877e+03 -2.57886e+05 6.87676e+02 -1.43728e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62692e+04 -8.74584e+04 9.55004e+05 3.01185e+02 -4.38576e+02 Constr. rmsd 2.99753e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27387999 vol min/aver 0.352! load imb.: force 9.4% pme mesh/force 1.097 Step Time 27388000 54776.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41183e+03 2.43481e+04 1.80890e+04 1.63830e+02 3.44514e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53715e+04 -2.42508e+03 -2.58354e+05 6.31296e+02 -1.44319e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58398e+04 -8.84788e+04 9.54982e+05 2.98887e+02 8.25644e+01 Constr. rmsd 3.18204e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27388999 vol min/aver 0.346! load imb.: force 11.0% pme mesh/force 1.083 Step Time 27389000 54778.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33358e+03 2.46934e+04 1.80648e+04 2.12428e+02 3.48500e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55276e+04 -2.26543e+03 -2.58646e+05 5.97033e+02 -1.43997e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62213e+04 -8.77757e+04 9.54940e+05 3.00929e+02 6.90463e+01 Constr. rmsd 3.15256e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27389999 vol min/aver 0.333! load imb.: force 10.3% pme mesh/force 1.079 Step Time 27390000 54780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43674e+03 2.45111e+04 1.80727e+04 1.66396e+02 3.41295e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53511e+04 -2.46276e+03 -2.58244e+05 6.25000e+02 -1.44131e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54179e+04 -8.87133e+04 9.55039e+05 2.96628e+02 7.19569e+01 Constr. rmsd 2.88863e-06 DD step 27390999 vol min/aver 0.316 load imb.: force 9.4% pme mesh/force 1.094 Step Time 27391000 54782.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56790e+03 2.47620e+04 1.80254e+04 1.97019e+02 3.56788e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59266e+04 -2.16471e+03 -2.59697e+05 6.31645e+02 -1.44184e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57079e+04 -8.84756e+04 9.55137e+05 2.98181e+02 2.17562e+02 Constr. rmsd 2.99760e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27391999 vol min/aver 0.338! load imb.: force 9.3% pme mesh/force 1.091 Step Time 27392000 54784.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36899e+03 2.44135e+04 1.81370e+04 1.74462e+02 3.51486e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55748e+04 -1.89739e+03 -2.59210e+05 6.30324e+02 -1.44294e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50983e+04 -8.91953e+04 9.55171e+05 2.94918e+02 9.53187e+00 Constr. rmsd 2.95955e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27392999 vol min/aver 0.321! load imb.: force 10.2% pme mesh/force 1.072 Step Time 27393000 54786.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26916e+03 2.41354e+04 1.80058e+04 1.69276e+02 3.42933e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55254e+04 -2.40268e+03 -2.59079e+05 6.14918e+02 -1.45332e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56285e+04 -8.97037e+04 9.55176e+05 2.97756e+02 -1.40381e+02 Constr. rmsd 2.94421e-06 DD step 27393999 vol min/aver 0.299 load imb.: force 10.3% pme mesh/force 1.084 Step Time 27394000 54788.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57213e+03 2.42195e+04 1.81627e+04 1.68551e+02 3.40665e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.52505e+04 -2.72915e+03 -2.57764e+05 5.95704e+02 -1.44117e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45993e+04 -8.95180e+04 9.55201e+05 2.92247e+02 -5.93216e+02 Constr. rmsd 3.18054e-06 DD step 27394999 vol min/aver 0.285 load imb.: force 10.2% pme mesh/force 1.076 Step Time 27395000 54790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45109e+03 2.41835e+04 1.80595e+04 1.81036e+02 3.50774e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54562e+04 -1.92049e+03 -2.59298e+05 6.40471e+02 -1.44739e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48156e+04 -8.99232e+04 9.55236e+05 2.93404e+02 -1.57672e+02 Constr. rmsd 2.97763e-06 DD step 27395999 vol min/aver 0.297 load imb.: force 7.7% pme mesh/force 1.102 Step Time 27396000 54792.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48848e+03 2.43059e+04 1.80073e+04 1.70805e+02 3.32955e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.51529e+04 -2.74676e+03 -2.57898e+05 6.42329e+02 -1.44547e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48815e+04 -8.96656e+04 9.55176e+05 2.93758e+02 -6.94988e+02 Constr. rmsd 2.94945e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27396999 vol min/aver 0.306! load imb.: force 10.8% pme mesh/force 1.087 Step Time 27397000 54794.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48560e+03 2.42976e+04 1.79180e+04 1.73691e+02 3.42824e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53246e+04 -2.60897e+03 -2.57936e+05 6.24760e+02 -1.44293e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55535e+04 -8.87392e+04 9.55219e+05 2.97354e+02 1.07233e+01 Constr. rmsd 2.97911e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27397999 vol min/aver 0.306! load imb.: force 9.1% pme mesh/force 1.105 Step Time 27398000 54796.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.19120e+03 2.43310e+04 1.81638e+04 2.24486e+02 3.40716e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.52171e+04 -1.65032e+03 -2.59108e+05 6.31794e+02 -1.44592e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55247e+04 -8.90671e+04 9.55361e+05 2.97200e+02 8.06750e+01 Constr. rmsd 2.97293e-06 DD step 27398999 vol min/aver 0.323 load imb.: force 7.7% pme mesh/force 1.128 Step Time 27399000 54798.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60894e+03 2.41532e+04 1.80670e+04 1.67636e+02 3.51637e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55038e+04 -2.82079e+03 -2.58362e+05 6.76643e+02 -1.44489e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52011e+04 -8.92876e+04 9.55493e+05 2.95468e+02 -3.25426e+01 Constr. rmsd 2.98267e-06 DD step 27399999 vol min/aver 0.309 load imb.: force 8.7% pme mesh/force 1.129 Step Time 27400000 54800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62208e+03 2.41091e+04 1.81234e+04 1.64641e+02 3.48319e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56632e+04 -1.79297e+03 -2.59638e+05 5.90707e+02 -1.44675e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52875e+04 -8.93871e+04 9.55419e+05 2.95931e+02 -2.76182e+02 Constr. rmsd 3.04497e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27400999 vol min/aver 0.318! load imb.: force 10.3% pme mesh/force 1.128 Step Time 27401000 54802.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44515e+03 2.42101e+04 1.80425e+04 1.71665e+02 3.51683e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53943e+04 -1.89369e+03 -2.59434e+05 6.32309e+02 -1.44915e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51422e+04 -8.97729e+04 9.55365e+05 2.95153e+02 -3.76923e+02 Constr. rmsd 2.93823e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27401999 vol min/aver 0.312! load imb.: force 9.3% pme mesh/force 1.078 Step Time 27402000 54804.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.73403e+03 2.43635e+04 1.80972e+04 1.93219e+02 3.48889e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57461e+04 -1.39416e+03 -2.58983e+05 5.97761e+02 -1.43157e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54404e+04 -8.77161e+04 9.55411e+05 2.96749e+02 2.02770e+02 Constr. rmsd 2.80430e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27402999 vol min/aver 0.330! load imb.: force 10.5% pme mesh/force 1.094 Step Time 27403000 54806.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44140e+03 2.43944e+04 1.79423e+04 2.11551e+02 3.41873e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54366e+04 -2.16802e+03 -2.58348e+05 6.17778e+02 -1.44053e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60194e+04 -8.80338e+04 9.55451e+05 2.99848e+02 -1.15613e+02 Constr. rmsd 3.09650e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27403999 vol min/aver 0.331! load imb.: force 11.5% pme mesh/force 1.112 Step Time 27404000 54808.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49340e+03 2.45147e+04 1.80661e+04 1.78804e+02 3.41718e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56435e+04 -2.28040e+03 -2.58515e+05 6.18597e+02 -1.43863e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57669e+04 -8.80958e+04 9.55396e+05 2.98497e+02 -1.72858e+02 Constr. rmsd 2.99465e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27404999 vol min/aver 0.335! load imb.: force 8.6% pme mesh/force 1.120 Step Time 27405000 54810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56340e+03 2.42342e+04 1.81633e+04 2.11356e+02 3.41738e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54972e+04 -2.36824e+03 -2.58010e+05 6.64808e+02 -1.43626e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63734e+04 -8.72530e+04 9.55418e+05 3.01743e+02 -2.50422e+02 Constr. rmsd 3.14015e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27405999 vol min/aver 0.340! load imb.: force 9.5% pme mesh/force 1.078 Step Time 27406000 54812.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44503e+03 2.47221e+04 1.81166e+04 1.87135e+02 3.43611e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57130e+04 -2.96299e+03 -2.57571e+05 6.42468e+02 -1.43272e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57744e+04 -8.74972e+04 9.55467e+05 2.98537e+02 -4.61341e+02 Constr. rmsd 3.15174e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27406999 vol min/aver 0.318! load imb.: force 9.7% pme mesh/force 1.105 Step Time 27407000 54814.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43488e+03 2.40444e+04 1.79229e+04 1.87061e+02 3.42176e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56686e+04 -2.81778e+03 -2.57625e+05 6.10179e+02 -1.44153e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54402e+04 -8.87124e+04 9.55588e+05 2.96748e+02 -2.17270e+02 Constr. rmsd 3.01524e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27407999 vol min/aver 0.325! load imb.: force 7.6% pme mesh/force 1.088 Step Time 27408000 54816.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33664e+03 2.38832e+04 1.81289e+04 1.82398e+02 3.56885e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56093e+04 -2.13495e+03 -2.59014e+05 6.30738e+02 -1.44809e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53802e+04 -8.94288e+04 9.55714e+05 2.96427e+02 -9.95702e+00 Constr. rmsd 2.94743e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27408999 vol min/aver 0.332! load imb.: force 8.4% pme mesh/force 1.102 Step Time 27409000 54818.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45742e+03 2.39102e+04 1.79486e+04 1.91503e+02 3.52557e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55550e+04 -1.63858e+03 -2.59862e+05 6.04586e+02 -1.45308e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54979e+04 -8.98102e+04 9.55937e+05 2.97057e+02 1.60015e+02 Constr. rmsd 2.92530e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27409999 vol min/aver 0.340! load imb.: force 13.0% pme mesh/force 1.110 Step Time 27410000 54820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36218e+03 2.41675e+04 1.80260e+04 2.05813e+02 3.46552e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53900e+04 -2.00752e+03 -2.59214e+05 6.38302e+02 -1.44966e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45742e+04 -9.03917e+04 9.55902e+05 2.92113e+02 1.61528e+02 Constr. rmsd 3.09164e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27410999 vol min/aver 0.348! load imb.: force 10.2% pme mesh/force 1.087 Step Time 27411000 54822.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42711e+03 2.42034e+04 1.80387e+04 1.89346e+02 3.48369e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56429e+04 -2.38399e+03 -2.59909e+05 6.52183e+02 -1.45656e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44510e+04 -9.12047e+04 9.56036e+05 2.91453e+02 -1.14361e+02 Constr. rmsd 2.89757e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27411999 vol min/aver 0.331! load imb.: force 8.6% pme mesh/force 1.083 Step Time 27412000 54824.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50075e+03 2.42154e+04 1.80483e+04 1.53151e+02 3.39690e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54219e+04 -2.79652e+03 -2.58211e+05 6.26118e+02 -1.44645e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43094e+04 -9.03353e+04 9.55917e+05 2.90695e+02 -1.21081e+02 Constr. rmsd 3.05229e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27412999 vol min/aver 0.327! load imb.: force 11.0% pme mesh/force 1.092 Step Time 27413000 54826.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52767e+03 2.44139e+04 1.80571e+04 1.82272e+02 3.60074e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56125e+04 -2.17891e+03 -2.59091e+05 6.25987e+02 -1.44249e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56629e+04 -8.85866e+04 9.55869e+05 2.97940e+02 -1.65474e+02 Constr. rmsd 3.11495e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27413999 vol min/aver 0.345! load imb.: force 9.6% pme mesh/force 1.091 Step Time 27414000 54828.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58935e+03 2.39804e+04 1.78992e+04 2.22350e+02 3.52781e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58615e+04 -1.84379e+03 -2.59547e+05 6.27753e+02 -1.44682e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52929e+04 -8.93895e+04 9.55888e+05 2.95960e+02 7.70124e+00 Constr. rmsd 3.14458e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27414999 vol min/aver 0.347! load imb.: force 8.0% pme mesh/force 1.109 Step Time 27415000 54830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45069e+03 2.42527e+04 1.81989e+04 1.59109e+02 3.50340e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59819e+04 -1.87633e+03 -2.59895e+05 6.37093e+02 -1.44587e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53265e+04 -8.92608e+04 9.55998e+05 2.96139e+02 1.80345e+02 Constr. rmsd 2.98988e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27415999 vol min/aver 0.380! load imb.: force 9.5% pme mesh/force 1.089 Step Time 27416000 54832.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54007e+03 2.43902e+04 1.80848e+04 1.81547e+02 3.49529e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58319e+04 -2.53019e+03 -2.59101e+05 6.10654e+02 -1.44497e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47574e+04 -8.97398e+04 9.56005e+05 2.93093e+02 -1.77708e+02 Constr. rmsd 2.91270e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27416999 vol min/aver 0.355! load imb.: force 13.1% pme mesh/force 1.033 Step Time 27417000 54834.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48439e+03 2.41101e+04 1.79250e+04 2.20644e+02 3.48245e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56217e+04 -1.30167e+03 -2.60000e+05 5.90532e+02 -1.44867e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59209e+04 -8.89456e+04 9.56093e+05 2.99321e+02 3.55061e+02 Constr. rmsd 3.07168e-06 DD step 27417999 vol min/aver 0.338 load imb.: force 11.2% pme mesh/force 1.062 Step Time 27418000 54836.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50968e+03 2.44041e+04 1.81167e+04 1.78019e+02 3.44240e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58221e+04 -2.20824e+03 -2.58286e+05 6.56367e+02 -1.43365e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57728e+04 -8.75925e+04 9.56144e+05 2.98528e+02 -3.54428e+02 Constr. rmsd 3.06880e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27418999 vol min/aver 0.339! load imb.: force 7.1% pme mesh/force 1.102 Step Time 27419000 54838.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51901e+03 2.39478e+04 1.81024e+04 2.16796e+02 3.44165e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55759e+04 -2.23245e+03 -2.58465e+05 6.24554e+02 -1.44269e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56064e+04 -8.86629e+04 9.56057e+05 2.97638e+02 -1.96280e+02 Constr. rmsd 2.94461e-06 DD step 27419999 vol min/aver 0.323 load imb.: force 10.8% pme mesh/force 1.085 Step Time 27420000 54840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67718e+03 2.38624e+04 1.81608e+04 1.93020e+02 3.52417e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59052e+04 -2.33924e+03 -2.58665e+05 6.05854e+02 -1.44075e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54015e+04 -8.86739e+04 9.56117e+05 2.96541e+02 -4.11030e+02 Constr. rmsd 3.03509e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27420999 vol min/aver 0.324! load imb.: force 10.7% pme mesh/force 1.062 Step Time 27421000 54842.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54139e+03 2.43590e+04 1.79481e+04 1.70623e+02 3.44840e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57114e+04 -2.08676e+03 -2.58790e+05 6.41125e+02 -1.44056e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52570e+04 -8.87995e+04 9.56258e+05 2.95767e+02 -3.13143e+02 Constr. rmsd 2.93401e-06 DD step 27421999 vol min/aver 0.331 load imb.: force 11.1% pme mesh/force 1.064 Step Time 27422000 54844.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41020e+03 2.43232e+04 1.80559e+04 1.92144e+02 3.40736e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55607e+04 -2.39750e+03 -2.59096e+05 6.47905e+02 -1.44896e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55490e+04 -8.93471e+04 9.56262e+05 2.97330e+02 -3.47716e+02 Constr. rmsd 2.97285e-06 DD step 27422999 vol min/aver 0.348 load imb.: force 8.6% pme mesh/force 1.082 Step Time 27423000 54846.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54496e+03 2.42418e+04 1.80316e+04 1.87338e+02 3.41933e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56602e+04 -3.07068e+03 -2.58274e+05 6.23514e+02 -1.44636e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53536e+04 -8.92821e+04 9.56514e+05 2.96284e+02 -3.75927e+02 Constr. rmsd 3.05407e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27423999 vol min/aver 0.346! load imb.: force 9.2% pme mesh/force 1.075 Step Time 27424000 54848.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47158e+03 2.42355e+04 1.80121e+04 1.93332e+02 3.49341e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56045e+04 -2.06866e+03 -2.58424e+05 6.00218e+02 -1.43882e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45874e+04 -8.92947e+04 9.56595e+05 2.92183e+02 2.65737e+02 Constr. rmsd 2.92322e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27424999 vol min/aver 0.365! load imb.: force 11.1% pme mesh/force 1.056 Step Time 27425000 54850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35218e+03 2.45034e+04 1.79329e+04 1.88104e+02 3.45202e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57536e+04 -1.81578e+03 -2.59552e+05 6.31017e+02 -1.44555e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49068e+04 -8.96478e+04 9.56538e+05 2.93893e+02 2.21656e+02 Constr. rmsd 3.01788e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27425999 vol min/aver 0.361! load imb.: force 10.0% pme mesh/force 1.069 Step Time 27426000 54852.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48543e+03 2.42889e+04 1.79492e+04 2.05553e+02 3.45597e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54980e+04 -2.34302e+03 -2.59142e+05 6.27450e+02 -1.44974e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51498e+04 -8.98244e+04 9.56589e+05 2.95193e+02 1.39595e+02 Constr. rmsd 2.90811e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27426999 vol min/aver 0.346! load imb.: force 10.3% pme mesh/force 1.082 Step Time 27427000 54854.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49025e+03 2.46110e+04 1.80904e+04 2.07372e+02 3.56682e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54043e+04 -3.17034e+03 -2.58197e+05 6.30422e+02 -1.44366e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.37396e+04 -9.06268e+04 9.56521e+05 2.87645e+02 -1.52229e+02 Constr. rmsd 2.91463e-06 DD step 27427999 vol min/aver 0.356 load imb.: force 10.9% pme mesh/force 1.072 Step Time 27428000 54856.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42048e+03 2.37288e+04 1.80755e+04 1.86989e+02 3.40161e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54583e+04 -2.15806e+03 -2.59567e+05 6.01456e+02 -1.45852e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50041e+04 -9.08479e+04 9.56494e+05 2.94413e+02 -4.44218e+02 Constr. rmsd 3.04823e-06 DD step 27428999 vol min/aver 0.342 load imb.: force 17.8% pme mesh/force 1.102 Step Time 27429000 54858.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50400e+03 2.43432e+04 1.80878e+04 2.03979e+02 3.42996e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54544e+04 -2.72742e+03 -2.58188e+05 6.10048e+02 -1.44282e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54715e+04 -8.88108e+04 9.56598e+05 2.96915e+02 -2.92882e+02 Constr. rmsd 3.02134e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27429999 vol min/aver 0.342! load imb.: force 10.7% pme mesh/force 1.050 Step Time 27430000 54860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53183e+03 2.42145e+04 1.80938e+04 1.98295e+02 3.47491e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54891e+04 -1.96081e+03 -2.58898e+05 6.20696e+02 -1.44236e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57299e+04 -8.85060e+04 9.56696e+05 2.98299e+02 9.17608e+01 Constr. rmsd 2.97273e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27430999 vol min/aver 0.357! load imb.: force 9.6% pme mesh/force 1.063 Step Time 27431000 54862.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53156e+03 2.43655e+04 1.80473e+04 2.39568e+02 3.48025e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54881e+04 -3.10449e+03 -2.57979e+05 6.31363e+02 -1.44300e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46903e+04 -8.96099e+04 9.56619e+05 2.92734e+02 -3.54672e+02 Constr. rmsd 2.92855e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27431999 vol min/aver 0.332! load imb.: force 12.1% pme mesh/force 1.071 Step Time 27432000 54864.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65738e+03 2.41400e+04 1.79308e+04 1.99478e+02 3.37871e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54304e+04 -2.32366e+03 -2.59230e+05 5.97638e+02 -1.45219e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54577e+04 -8.97612e+04 9.56653e+05 2.96841e+02 -7.24035e+02 Constr. rmsd 2.95646e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27432999 vol min/aver 0.363! load imb.: force 10.8% pme mesh/force 1.080 Step Time 27433000 54866.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49737e+03 2.42132e+04 1.80057e+04 1.63228e+02 3.46623e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54559e+04 -2.50130e+03 -2.58386e+05 6.52282e+02 -1.44433e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52493e+04 -8.91839e+04 9.56669e+05 2.95726e+02 -2.67383e+02 Constr. rmsd 2.93360e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27433999 vol min/aver 0.381! load imb.: force 11.8% pme mesh/force 1.083 Step Time 27434000 54868.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49519e+03 2.45173e+04 1.77656e+04 1.72654e+02 3.45338e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53337e+04 -1.38026e+03 -2.59228e+05 6.10619e+02 -1.44260e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64469e+04 -8.78128e+04 9.56592e+05 3.02136e+02 2.32138e+02 Constr. rmsd 2.98680e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27434999 vol min/aver 0.360! load imb.: force 12.3% pme mesh/force 1.093 Step Time 27435000 54870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50706e+03 2.45441e+04 1.79981e+04 2.03926e+02 3.35631e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.52090e+04 -2.22381e+03 -2.58632e+05 6.64889e+02 -1.44373e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59799e+04 -8.83927e+04 9.56668e+05 2.99637e+02 -3.35190e+01 Constr. rmsd 3.04331e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27435999 vol min/aver 0.363! load imb.: force 8.2% pme mesh/force 1.058 Step Time 27436000 54872.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45618e+03 2.46957e+04 1.80128e+04 2.03509e+02 3.54687e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57449e+04 -2.28484e+03 -2.58268e+05 6.13368e+02 -1.43280e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61202e+04 -8.71593e+04 9.56635e+05 3.00388e+02 1.10680e+02 Constr. rmsd 3.12979e-06 DD step 27436999 vol min/aver 0.359 load imb.: force 10.1% pme mesh/force 1.055 Step Time 27437000 54874.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57193e+03 2.42657e+04 1.80324e+04 1.82116e+02 3.51046e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55699e+04 -2.61890e+03 -2.57654e+05 6.66028e+02 -1.43475e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55346e+04 -8.79400e+04 9.56711e+05 2.97253e+02 -1.22472e+02 Constr. rmsd 2.89888e-06 DD step 27437999 vol min/aver 0.375 load imb.: force 9.9% pme mesh/force 1.092 Step Time 27438000 54876.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45089e+03 2.40293e+04 1.81092e+04 1.92460e+02 3.44770e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55173e+04 -1.74792e+03 -2.58555e+05 5.91740e+02 -1.43964e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55724e+04 -8.83920e+04 9.56736e+05 2.97455e+02 2.36324e+02 Constr. rmsd 2.99390e-06 DD step 27438999 vol min/aver 0.377 load imb.: force 9.5% pme mesh/force 1.086 Step Time 27439000 54878.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46865e+03 2.42548e+04 1.80590e+04 2.06917e+02 3.54630e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59301e+04 -1.49264e+03 -2.58899e+05 6.33845e+02 -1.43292e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60990e+04 -8.71930e+04 9.56906e+05 3.00274e+02 7.44809e+02 Constr. rmsd 3.08035e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27439999 vol min/aver 0.358! load imb.: force 9.4% pme mesh/force 1.061 Step Time 27440000 54880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39269e+03 2.43347e+04 1.80738e+04 2.01852e+02 3.40916e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57271e+04 -1.49160e+03 -2.59345e+05 6.44796e+02 -1.44052e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46055e+04 -8.94466e+04 9.57056e+05 2.92280e+02 -2.66969e+02 Constr. rmsd 2.92153e-06 DD step 27440999 vol min/aver 0.359 load imb.: force 9.5% pme mesh/force 1.129 Step Time 27441000 54882.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40404e+03 2.40376e+04 1.78662e+04 1.67502e+02 3.48535e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55900e+04 -2.82533e+03 -2.58046e+05 6.23161e+02 -1.44697e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48414e+04 -8.98557e+04 9.56963e+05 2.93543e+02 -3.64243e+01 Constr. rmsd 3.00404e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27441999 vol min/aver 0.372! load imb.: force 9.5% pme mesh/force 1.080 Step Time 27442000 54884.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37462e+03 2.45782e+04 1.80104e+04 1.93587e+02 3.33007e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56558e+04 -2.16453e+03 -2.58304e+05 6.03220e+02 -1.43723e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51582e+04 -8.85645e+04 9.57024e+05 2.95238e+02 -8.23022e+00 Constr. rmsd 3.18871e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27442999 vol min/aver 0.379! load imb.: force 13.9% pme mesh/force 1.044 Step Time 27443000 54886.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46133e+03 2.46417e+04 1.80361e+04 1.69822e+02 3.35738e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58339e+04 -2.20953e+03 -2.58567e+05 6.44998e+02 -1.43631e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49302e+04 -8.87010e+04 9.57051e+05 2.94018e+02 -6.82924e+01 Constr. rmsd 3.00361e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27443999 vol min/aver 0.368! load imb.: force 12.8% pme mesh/force 1.075 Step Time 27444000 54888.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42092e+03 2.40974e+04 1.80131e+04 1.77089e+02 3.45930e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57685e+04 -2.14917e+03 -2.58692e+05 6.24795e+02 -1.44281e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54057e+04 -8.88749e+04 9.57173e+05 2.96563e+02 4.26936e+02 Constr. rmsd 3.17678e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27444999 vol min/aver 0.374! load imb.: force 11.7% pme mesh/force 1.112 Step Time 27445000 54890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33837e+03 2.43149e+04 1.79091e+04 2.19533e+02 3.55691e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56252e+04 -2.62875e+03 -2.58084e+05 6.54592e+02 -1.44094e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54318e+04 -8.86621e+04 9.57070e+05 2.96703e+02 -1.52683e+02 Constr. rmsd 3.12054e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27445999 vol min/aver 0.364! load imb.: force 12.8% pme mesh/force 1.069 Step Time 27446000 54892.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47781e+03 2.42374e+04 1.81147e+04 2.08474e+02 3.46178e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56282e+04 -2.43776e+03 -2.58623e+05 6.17350e+02 -1.44315e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55116e+04 -8.88030e+04 9.57214e+05 2.97130e+02 2.56715e+02 Constr. rmsd 2.92536e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27446999 vol min/aver 0.374! load imb.: force 10.5% pme mesh/force 1.042 Step Time 27447000 54894.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56970e+03 2.45509e+04 1.79201e+04 1.99723e+02 3.40190e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55976e+04 -2.21338e+03 -2.58615e+05 6.44481e+02 -1.43944e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56405e+04 -8.83033e+04 9.57297e+05 2.97820e+02 1.06364e+02 Constr. rmsd 3.06191e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27447999 vol min/aver 0.371! load imb.: force 12.1% pme mesh/force 1.089 Step Time 27448000 54896.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56010e+03 2.41619e+04 1.80149e+04 2.06472e+02 3.48961e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61660e+04 -2.35861e+03 -2.58498e+05 6.50517e+02 -1.43607e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61268e+04 -8.74799e+04 9.57406e+05 3.00423e+02 -1.25146e+02 Constr. rmsd 3.03553e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27448999 vol min/aver 0.368! load imb.: force 9.8% pme mesh/force 1.094 Step Time 27449000 54898.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45237e+03 2.42371e+04 1.79599e+04 2.05824e+02 3.45774e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60279e+04 -2.20170e+03 -2.59022e+05 6.20334e+02 -1.44263e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57377e+04 -8.85252e+04 9.57415e+05 2.98340e+02 1.24695e+02 Constr. rmsd 2.91778e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27449999 vol min/aver 0.388! load imb.: force 9.8% pme mesh/force 1.058 Step Time 27450000 54900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64942e+03 2.44966e+04 1.81054e+04 1.74249e+02 3.59366e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59608e+04 -2.55782e+03 -2.58318e+05 6.39260e+02 -1.43257e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57647e+04 -8.74922e+04 9.57633e+05 2.98485e+02 2.76049e+02 Constr. rmsd 2.97346e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27450999 vol min/aver 0.373! load imb.: force 9.6% pme mesh/force 1.081 Step Time 27451000 54902.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49976e+03 2.40449e+04 1.80472e+04 1.81826e+02 3.53814e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59000e+04 -2.45173e+03 -2.59288e+05 6.49026e+02 -1.44879e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55440e+04 -8.93352e+04 9.57528e+05 2.97303e+02 2.45866e+02 Constr. rmsd 3.07302e-06 DD step 27451999 vol min/aver 0.388 load imb.: force 11.2% pme mesh/force 1.080 Step Time 27452000 54904.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50978e+03 2.46848e+04 1.80692e+04 2.09227e+02 3.43618e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57908e+04 -2.86192e+03 -2.57297e+05 6.39803e+02 -1.42819e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55180e+04 -8.73009e+04 9.57532e+05 2.97164e+02 -1.64131e+02 Constr. rmsd 3.07542e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27452999 vol min/aver 0.358! load imb.: force 11.9% pme mesh/force 1.090 Step Time 27453000 54906.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54973e+03 2.38454e+04 1.80160e+04 2.01264e+02 3.29437e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55391e+04 -2.02809e+03 -2.58837e+05 6.30048e+02 -1.44789e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57367e+04 -8.90527e+04 9.57476e+05 2.98335e+02 -4.50843e+02 Constr. rmsd 2.94369e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27453999 vol min/aver 0.340! load imb.: force 8.7% pme mesh/force 1.067 Step Time 27454000 54908.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52403e+03 2.41235e+04 1.80438e+04 2.04029e+02 3.46865e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57578e+04 -1.98288e+03 -2.59511e+05 6.05446e+02 -1.44766e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50381e+04 -8.97283e+04 9.57720e+05 2.94596e+02 -1.05250e+02 Constr. rmsd 2.96761e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27454999 vol min/aver 0.357! load imb.: force 14.5% pme mesh/force 1.107 Step Time 27455000 54910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52899e+03 2.40816e+04 1.81461e+04 1.93949e+02 3.41292e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59118e+04 -1.98260e+03 -2.59504e+05 6.25274e+02 -1.44586e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48616e+04 -8.97242e+04 9.57787e+05 2.93651e+02 -1.20248e+02 Constr. rmsd 2.94782e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27455999 vol min/aver 0.393! load imb.: force 10.5% pme mesh/force 1.099 Step Time 27456000 54912.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32648e+03 2.37808e+04 1.80174e+04 1.89430e+02 3.48771e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60836e+04 -2.12824e+03 -2.59661e+05 6.24785e+02 -1.45279e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50420e+04 -9.02367e+04 9.57783e+05 2.94616e+02 4.91635e+02 Constr. rmsd 2.88652e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27456999 vol min/aver 0.376! load imb.: force 12.2% pme mesh/force 1.037 Step Time 27457000 54914.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49446e+03 2.41228e+04 1.81266e+04 1.47567e+02 3.52888e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59127e+04 -2.13670e+03 -2.59366e+05 6.37578e+02 -1.44532e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44374e+04 -9.00943e+04 9.57855e+05 2.91380e+02 4.06420e+02 Constr. rmsd 2.93970e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27457999 vol min/aver 0.372! load imb.: force 8.2% pme mesh/force 1.071 Step Time 27458000 54916.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40808e+03 2.42292e+04 1.79233e+04 1.90025e+02 3.51463e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57048e+04 -9.83591e+02 -2.60424e+05 6.32770e+02 -1.44805e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51601e+04 -8.96448e+04 9.57806e+05 2.95248e+02 8.01845e+02 Constr. rmsd 2.96337e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27458999 vol min/aver 0.350! load imb.: force 10.9% pme mesh/force 1.094 Step Time 27459000 54918.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44040e+03 2.42055e+04 1.79035e+04 1.84085e+02 3.51403e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58202e+04 -1.70629e+03 -2.59342e+05 6.64290e+02 -1.44316e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53270e+04 -8.89892e+04 9.57783e+05 2.96142e+02 8.76697e+01 Constr. rmsd 2.95381e-06 DD step 27459999 vol min/aver 0.350 load imb.: force 11.5% pme mesh/force 1.076 Step Time 27460000 54920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42833e+03 2.41075e+04 1.79048e+04 1.86927e+02 3.45448e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56626e+04 -2.29924e+03 -2.58464e+05 6.81895e+02 -1.44337e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52242e+04 -8.91130e+04 9.57642e+05 2.95592e+02 2.67289e+02 Constr. rmsd 3.04042e-06 DD step 27460999 vol min/aver 0.333 load imb.: force 9.7% pme mesh/force 1.069 Step Time 27461000 54922.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61236e+03 2.41972e+04 1.79882e+04 1.94934e+02 3.47914e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60809e+04 -2.05250e+03 -2.59385e+05 6.28182e+02 -1.44256e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45942e+04 -8.96622e+04 9.57902e+05 2.92220e+02 -3.81854e+00 Constr. rmsd 3.05982e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27461999 vol min/aver 0.323! load imb.: force 8.8% pme mesh/force 1.099 Step Time 27462000 54924.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32973e+03 2.41852e+04 1.79857e+04 1.44584e+02 3.33233e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57098e+04 -2.23265e+03 -2.58669e+05 6.49585e+02 -1.44565e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47669e+04 -8.97978e+04 9.57930e+05 2.93144e+02 -4.07907e+02 Constr. rmsd 2.96732e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27462999 vol min/aver 0.341! load imb.: force 9.2% pme mesh/force 1.077 Step Time 27463000 54926.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35303e+03 2.41035e+04 1.79298e+04 2.05281e+02 3.49054e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57077e+04 -2.86524e+03 -2.58895e+05 6.21691e+02 -1.45348e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51962e+04 -9.01522e+04 9.57911e+05 2.95442e+02 -3.34164e+02 Constr. rmsd 2.96232e-06 DD step 27463999 vol min/aver 0.345 load imb.: force 10.9% pme mesh/force 1.071 Step Time 27464000 54928.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52808e+03 2.42970e+04 1.80464e+04 2.01256e+02 3.43681e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59926e+04 -2.12506e+03 -2.59220e+05 6.37714e+02 -1.44205e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55283e+04 -8.86765e+04 9.57956e+05 2.97219e+02 1.62157e+02 Constr. rmsd 3.14460e-06 DD step 27464999 vol min/aver 0.354 load imb.: force 8.5% pme mesh/force 1.059 Step Time 27465000 54930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30145e+03 2.43919e+04 1.78451e+04 2.04729e+02 3.41469e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57240e+04 -1.11364e+03 -2.60116e+05 6.58105e+02 -1.44690e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50355e+04 -8.96545e+04 9.57729e+05 2.94582e+02 3.19690e+02 Constr. rmsd 2.94464e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27465999 vol min/aver 0.327! load imb.: force 8.7% pme mesh/force 1.055 Step Time 27466000 54932.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56660e+03 2.43116e+04 1.78812e+04 1.73633e+02 3.46039e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60375e+04 -1.72349e+03 -2.59597e+05 6.51302e+02 -1.44239e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52524e+04 -8.89862e+04 9.57873e+05 2.95743e+02 -1.87812e+02 Constr. rmsd 3.08668e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27466999 vol min/aver 0.326! load imb.: force 8.6% pme mesh/force 1.138 Step Time 27467000 54934.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58069e+03 2.41731e+04 1.79149e+04 1.61751e+02 3.45612e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59131e+04 -1.93922e+03 -2.59169e+05 6.26200e+02 -1.44282e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53415e+04 -8.89407e+04 9.57907e+05 2.96220e+02 -3.64742e+02 Constr. rmsd 3.15324e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27467999 vol min/aver 0.341! load imb.: force 13.3% pme mesh/force 1.077 Step Time 27468000 54936.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40859e+03 2.43231e+04 1.78399e+04 2.37999e+02 3.47014e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59510e+04 -1.51476e+03 -2.59721e+05 6.10507e+02 -1.44394e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56706e+04 -8.87235e+04 9.57916e+05 2.97981e+02 2.60888e+02 Constr. rmsd 3.14400e-06 DD step 27468999 vol min/aver 0.350 load imb.: force 10.9% pme mesh/force 1.063 Step Time 27469000 54938.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35228e+03 2.40058e+04 1.79714e+04 1.84296e+02 3.38235e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56822e+04 -2.02519e+03 -2.59737e+05 6.42131e+02 -1.45542e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48100e+04 -9.07320e+04 9.58113e+05 2.93374e+02 -2.35262e+02 Constr. rmsd 2.97153e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27469999 vol min/aver 0.336! load imb.: force 10.8% pme mesh/force 1.062 Step Time 27470000 54940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61740e+03 2.40899e+04 1.79791e+04 1.67954e+02 3.45758e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58562e+04 -3.08165e+03 -2.57704e+05 6.37885e+02 -1.43980e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44978e+04 -8.94823e+04 9.58139e+05 2.91704e+02 -8.74855e+01 Constr. rmsd 3.01991e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27470999 vol min/aver 0.336! load imb.: force 9.2% pme mesh/force 1.079 Step Time 27471000 54942.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46030e+03 2.44394e+04 1.79462e+04 1.92785e+02 3.42500e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58562e+04 -1.58112e+03 -2.59775e+05 6.30791e+02 -1.44405e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49583e+04 -8.94469e+04 9.58194e+05 2.94168e+02 2.34590e+02 Constr. rmsd 2.91211e-06 DD step 27471999 vol min/aver 0.364 load imb.: force 16.8% pme mesh/force 1.022 Step Time 27472000 54944.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50598e+03 2.44694e+04 1.80962e+04 1.68158e+02 3.45281e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57561e+04 -2.24231e+03 -2.58337e+05 6.14116e+02 -1.43517e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51540e+04 -8.83631e+04 9.58364e+05 2.95216e+02 3.33277e+02 Constr. rmsd 2.97195e-06 DD step 27472999 vol min/aver 0.346 load imb.: force 10.4% pme mesh/force 1.048 Step Time 27473000 54946.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61800e+03 2.41122e+04 1.79547e+04 2.13908e+02 3.43864e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61056e+04 -1.67369e+03 -2.59886e+05 6.05097e+02 -1.44512e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51367e+04 -8.93748e+04 9.58166e+05 2.95123e+02 -2.94250e+02 Constr. rmsd 3.06791e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27473999 vol min/aver 0.381! load imb.: force 9.0% pme mesh/force 1.076 Step Time 27474000 54948.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40873e+03 2.42310e+04 1.78387e+04 1.98099e+02 3.48483e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57000e+04 -2.14292e+03 -2.59173e+05 6.36688e+02 -1.44818e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51688e+04 -8.96487e+04 9.58209e+05 2.95295e+02 1.25007e+02 Constr. rmsd 2.93945e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27474999 vol min/aver 0.355! load imb.: force 15.4% pme mesh/force 1.035 Step Time 27475000 54950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46796e+03 2.39623e+04 1.77430e+04 1.88444e+02 3.45558e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61696e+04 -2.46497e+03 -2.59865e+05 6.64621e+02 -1.45678e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48643e+04 -9.08141e+04 9.58203e+05 2.93665e+02 -4.66829e+02 Constr. rmsd 2.85781e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27475999 vol min/aver 0.321! load imb.: force 9.5% pme mesh/force 1.066 Step Time 27476000 54952.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52293e+03 2.41595e+04 1.78230e+04 2.01591e+02 3.39001e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59331e+04 -1.90711e+03 -2.58914e+05 6.40033e+02 -1.44151e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57442e+04 -8.84069e+04 9.58107e+05 2.98375e+02 8.84391e+01 Constr. rmsd 3.04163e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27476999 vol min/aver 0.316! load imb.: force 16.7% pme mesh/force 1.088 Step Time 27477000 54954.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37132e+03 2.40816e+04 1.78047e+04 1.95146e+02 3.45700e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59511e+04 -2.26136e+03 -2.58421e+05 6.50729e+02 -1.44171e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50659e+04 -8.91049e+04 9.58137e+05 2.94744e+02 5.44852e+01 Constr. rmsd 3.01688e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27477999 vol min/aver 0.346! load imb.: force 10.2% pme mesh/force 1.084 Step Time 27478000 54956.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31755e+03 2.40596e+04 1.78589e+04 2.00153e+02 3.51947e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60072e+04 -2.29186e+03 -2.58951e+05 6.48230e+02 -1.44632e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51692e+04 -8.94626e+04 9.58280e+05 2.95297e+02 3.27958e+02 Constr. rmsd 2.82071e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27478999 vol min/aver 0.333! load imb.: force 10.8% pme mesh/force 1.135 Step Time 27479000 54958.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44036e+03 2.40579e+04 1.77197e+04 1.67168e+02 3.38920e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59596e+04 -2.24197e+03 -2.59088e+05 6.50443e+02 -1.44945e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42201e+04 -9.07252e+04 9.58466e+05 2.90217e+02 -1.47315e+02 Constr. rmsd 2.97839e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27479999 vol min/aver 0.345! load imb.: force 11.4% pme mesh/force 1.087 Step Time 27480000 54960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54216e+03 2.42219e+04 1.77665e+04 1.90975e+02 3.45931e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59244e+04 -2.34851e+03 -2.58569e+05 6.21212e+02 -1.44191e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52151e+04 -8.89755e+04 9.58355e+05 2.95543e+02 5.02769e+01 Constr. rmsd 2.94232e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27480999 vol min/aver 0.349! load imb.: force 9.7% pme mesh/force 1.121 Step Time 27481000 54962.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52929e+03 2.42951e+04 1.78098e+04 2.07642e+02 3.34865e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57116e+04 -1.99345e+03 -2.58396e+05 6.77262e+02 -1.43810e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52087e+04 -8.86013e+04 9.58501e+05 2.95509e+02 -4.87565e+02 Constr. rmsd 3.09429e-06 DD step 27481999 vol min/aver 0.375 load imb.: force 8.2% pme mesh/force 1.070 Step Time 27482000 54964.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41931e+03 2.40489e+04 1.77218e+04 1.95169e+02 3.42813e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61719e+04 -2.42571e+03 -2.58707e+05 6.12636e+02 -1.44535e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51335e+04 -8.94018e+04 9.58390e+05 2.95106e+02 -4.39861e+02 Constr. rmsd 3.23323e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27482999 vol min/aver 0.330! load imb.: force 16.4% pme mesh/force 1.115 Step Time 27483000 54966.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66317e+03 2.45063e+04 1.78571e+04 1.84691e+02 3.40181e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60351e+04 -2.32878e+03 -2.58952e+05 6.40019e+02 -1.43992e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53780e+04 -8.86144e+04 9.58548e+05 2.96415e+02 -1.64257e+02 Constr. rmsd 3.09704e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27483999 vol min/aver 0.365! load imb.: force 11.0% pme mesh/force 1.104 Step Time 27484000 54968.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24728e+03 2.40563e+04 1.77768e+04 1.83449e+02 3.48094e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60214e+04 -2.06211e+03 -2.59514e+05 5.86817e+02 -1.45223e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50972e+04 -9.01260e+04 9.58541e+05 2.94912e+02 1.16632e+02 Constr. rmsd 3.05418e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27484999 vol min/aver 0.345! load imb.: force 8.9% pme mesh/force 1.145 Step Time 27485000 54970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52354e+03 2.42796e+04 1.80032e+04 1.88940e+02 3.47826e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58423e+04 -1.98396e+03 -2.59409e+05 6.60455e+02 -1.44417e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49110e+04 -8.95061e+04 9.58531e+05 2.93915e+02 3.55902e+02 Constr. rmsd 2.93786e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27485999 vol min/aver 0.332! load imb.: force 8.8% pme mesh/force 1.078 Step Time 27486000 54972.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67698e+03 2.41727e+04 1.79552e+04 2.10913e+02 3.40994e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58498e+04 -2.84153e+03 -2.58275e+05 6.30861e+02 -1.44210e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60567e+04 -8.81532e+04 9.58752e+05 3.00047e+02 1.67299e+02 Constr. rmsd 3.07711e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27486999 vol min/aver 0.350! load imb.: force 15.5% pme mesh/force 1.108 Step Time 27487000 54974.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54491e+03 2.49355e+04 1.77617e+04 1.82849e+02 3.42232e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57986e+04 -1.95746e+03 -2.58265e+05 6.46286e+02 -1.42930e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56420e+04 -8.72885e+04 9.58768e+05 2.97828e+02 4.95113e+01 Constr. rmsd 3.06979e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27487999 vol min/aver 0.370! load imb.: force 14.5% pme mesh/force 1.052 Step Time 27488000 54976.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59917e+03 2.43765e+04 1.79647e+04 1.65055e+02 3.46614e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59801e+04 -1.78855e+03 -2.59264e+05 6.14051e+02 -1.43887e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58962e+04 -8.79905e+04 9.58801e+05 2.99188e+02 -5.48242e+01 Constr. rmsd 3.13329e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27488999 vol min/aver 0.357! load imb.: force 11.4% pme mesh/force 1.089 Step Time 27489000 54978.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49377e+03 2.45097e+04 1.78590e+04 1.85085e+02 3.53445e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61404e+04 -3.08106e+03 -2.57768e+05 6.56707e+02 -1.43470e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53971e+04 -8.80729e+04 9.58727e+05 2.96517e+02 -1.18990e+02 Constr. rmsd 2.90047e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27489999 vol min/aver 0.337! load imb.: force 8.7% pme mesh/force 1.104 Step Time 27490000 54980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53839e+03 2.42731e+04 1.77297e+04 1.69625e+02 3.50934e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59384e+04 -2.02369e+03 -2.58400e+05 6.67855e+02 -1.43597e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46477e+04 -8.89497e+04 9.58775e+05 2.92506e+02 -3.90719e+02 Constr. rmsd 2.94088e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27490999 vol min/aver 0.313! load imb.: force 10.0% pme mesh/force 1.105 Step Time 27491000 54982.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48542e+03 2.45692e+04 1.77859e+04 2.26458e+02 3.44835e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58013e+04 -2.48885e+03 -2.58045e+05 6.37026e+02 -1.43580e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56072e+04 -8.79728e+04 9.58715e+05 2.97642e+02 -2.27456e+02 Constr. rmsd 2.90963e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27491999 vol min/aver 0.305! load imb.: force 9.8% pme mesh/force 1.100 Step Time 27492000 54984.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43538e+03 2.44369e+04 1.78945e+04 1.65384e+02 3.41976e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58184e+04 -1.93824e+03 -2.59059e+05 6.30972e+02 -1.44196e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53672e+04 -8.88287e+04 9.58886e+05 2.96357e+02 -1.75354e+02 Constr. rmsd 2.96074e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27492999 vol min/aver 0.322! load imb.: force 10.8% pme mesh/force 1.126 Step Time 27493000 54986.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37481e+03 2.41648e+04 1.78603e+04 1.91856e+02 3.56985e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57454e+04 -2.56664e+03 -2.58088e+05 5.77750e+02 -1.44170e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52030e+04 -8.89670e+04 9.58866e+05 2.95478e+02 2.62045e+02 Constr. rmsd 3.06724e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27493999 vol min/aver 0.323! load imb.: force 10.4% pme mesh/force 1.095 Step Time 27494000 54988.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43980e+03 2.41560e+04 1.78849e+04 2.34775e+02 3.46429e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57486e+04 -2.64200e+03 -2.58531e+05 5.78399e+02 -1.44666e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48978e+04 -8.97683e+04 9.58938e+05 2.93845e+02 -2.69970e+02 Constr. rmsd 3.07199e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27494999 vol min/aver 0.321! load imb.: force 11.0% pme mesh/force 1.106 Step Time 27495000 54990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48532e+03 2.48328e+04 1.77496e+04 1.94794e+02 3.55598e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57539e+04 -1.75419e+03 -2.59421e+05 6.66329e+02 -1.43936e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54380e+04 -8.84983e+04 9.59139e+05 2.96736e+02 4.93931e+02 Constr. rmsd 3.03071e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27495999 vol min/aver 0.336! load imb.: force 12.5% pme mesh/force 1.126 Step Time 27496000 54992.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53935e+03 2.42852e+04 1.79266e+04 1.74964e+02 3.44287e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56944e+04 -2.15031e+03 -2.59132e+05 6.27806e+02 -1.44591e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53224e+04 -8.92689e+04 9.59165e+05 2.96117e+02 1.46916e+02 Constr. rmsd 3.01341e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27496999 vol min/aver 0.323! load imb.: force 12.7% pme mesh/force 1.094 Step Time 27497000 54994.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35281e+03 2.47889e+04 1.78694e+04 1.70366e+02 3.52566e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57425e+04 -2.01306e+03 -2.58699e+05 6.23080e+02 -1.43639e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51416e+04 -8.84974e+04 9.59096e+05 2.95149e+02 4.24811e+02 Constr. rmsd 2.96285e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27497999 vol min/aver 0.314! load imb.: force 8.8% pme mesh/force 1.128 Step Time 27498000 54996.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39224e+03 2.43850e+04 1.77032e+04 1.57328e+02 3.44690e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59382e+04 -2.21049e+03 -2.59444e+05 6.61619e+02 -1.44970e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55747e+04 -8.93952e+04 9.59121e+05 2.97467e+02 1.89957e+01 Constr. rmsd 3.16509e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27498999 vol min/aver 0.306! load imb.: force 10.0% pme mesh/force 1.098 Step Time 27499000 54998.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43428e+03 2.46003e+04 1.77102e+04 1.87321e+02 3.40710e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59680e+04 -2.16771e+03 -2.58079e+05 6.23408e+02 -1.43316e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54865e+04 -8.78296e+04 9.59158e+05 2.96995e+02 -1.22948e+02 Constr. rmsd 3.18327e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27499999 vol min/aver 0.309! load imb.: force 11.3% pme mesh/force 1.134 Step Time 27500000 55000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43633e+03 2.44716e+04 1.77313e+04 1.88937e+02 3.40658e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54689e+04 -2.83507e+03 -2.57602e+05 6.58978e+02 -1.44074e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56594e+04 -8.84146e+04 9.59172e+05 2.97921e+02 -4.35360e+02 Constr. rmsd 3.07587e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27500999 vol min/aver 0.296! load imb.: force 13.3% pme mesh/force 1.092 Step Time 27501000 55002.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46567e+03 2.47416e+04 1.77322e+04 1.82171e+02 3.46136e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57096e+04 -2.11762e+03 -2.58791e+05 5.94888e+02 -1.44022e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58661e+04 -8.81554e+04 9.59169e+05 2.99027e+02 -2.26129e+02 Constr. rmsd 3.12882e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27501999 vol min/aver 0.314! load imb.: force 9.9% pme mesh/force 1.098 Step Time 27502000 55004.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51455e+03 2.47969e+04 1.78956e+04 1.71288e+02 3.53462e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60811e+04 -2.51068e+03 -2.58631e+05 5.64132e+02 -1.43584e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47559e+04 -8.88280e+04 9.59412e+05 2.93085e+02 4.72141e+02 Constr. rmsd 2.96591e-06 DD step 27502999 vol min/aver 0.321 load imb.: force 10.1% pme mesh/force 1.082 Step Time 27503000 55006.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46938e+03 2.43725e+04 1.76723e+04 2.18196e+02 3.39778e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58841e+04 -2.61936e+03 -2.58358e+05 6.98315e+02 -1.44265e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55168e+04 -8.87482e+04 9.59459e+05 2.97158e+02 -2.61706e+02 Constr. rmsd 2.98754e-06 DD step 27503999 vol min/aver 0.318 load imb.: force 16.9% pme mesh/force 1.044 Step Time 27504000 55008.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45580e+03 2.45273e+04 1.77237e+04 1.70537e+02 3.39514e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58140e+04 -2.21757e+03 -2.58666e+05 6.07808e+02 -1.44189e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57825e+04 -8.84070e+04 9.59489e+05 2.98580e+02 -1.01132e+02 Constr. rmsd 3.08828e-06 DD step 27504999 vol min/aver 0.330 load imb.: force 16.3% pme mesh/force 1.031 Step Time 27505000 55010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61706e+03 2.46008e+04 1.77795e+04 1.81503e+02 3.37923e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57088e+04 -2.41179e+03 -2.58635e+05 6.25986e+02 -1.44154e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53127e+04 -8.88414e+04 9.59573e+05 2.96065e+02 -3.67271e+02 Constr. rmsd 3.08030e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27505999 vol min/aver 0.330! load imb.: force 10.8% pme mesh/force 1.067 Step Time 27506000 55012.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50035e+03 2.44498e+04 1.77338e+04 1.64363e+02 3.46620e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59017e+04 -3.17068e+03 -2.58004e+05 6.13107e+02 -1.44345e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54275e+04 -8.89174e+04 9.59442e+05 2.96680e+02 -2.40005e+02 Constr. rmsd 2.96973e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27506999 vol min/aver 0.300! load imb.: force 12.1% pme mesh/force 1.100 Step Time 27507000 55014.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51504e+03 2.41598e+04 1.77498e+04 1.51851e+02 3.48640e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60395e+04 -2.06475e+03 -2.59170e+05 6.21630e+02 -1.44511e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52839e+04 -8.92270e+04 9.59646e+05 2.95911e+02 3.16459e+02 Constr. rmsd 3.04675e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27507999 vol min/aver 0.287! load imb.: force 9.2% pme mesh/force 1.128 Step Time 27508000 55016.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57140e+03 2.42466e+04 1.78578e+04 1.93974e+02 3.41183e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56456e+04 -2.70994e+03 -2.58520e+05 6.29120e+02 -1.44674e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52164e+04 -8.94575e+04 9.59650e+05 2.95550e+02 -3.66940e+02 Constr. rmsd 3.05935e-06 DD step 27508999 vol min/aver 0.294 load imb.: force 12.2% pme mesh/force 1.111 Step Time 27509000 55018.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58347e+03 2.40621e+04 1.75885e+04 1.74759e+02 3.42470e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58134e+04 -2.46786e+03 -2.58907e+05 5.91868e+02 -1.45136e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51802e+04 -8.99561e+04 9.59678e+05 2.95356e+02 -2.35447e+02 Constr. rmsd 3.04366e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27509999 vol min/aver 0.314! load imb.: force 10.0% pme mesh/force 1.090 Step Time 27510000 55020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43922e+03 2.43450e+04 1.77751e+04 1.77147e+02 3.36785e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57101e+04 -1.64719e+03 -2.59780e+05 6.19941e+02 -1.44993e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51467e+04 -8.98465e+04 9.59715e+05 2.95177e+02 -2.86499e+02 Constr. rmsd 3.00241e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27510999 vol min/aver 0.288! load imb.: force 9.9% pme mesh/force 1.061 Step Time 27511000 55022.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36529e+03 2.46244e+04 1.77627e+04 1.54187e+02 3.37803e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57626e+04 -2.47637e+03 -2.58717e+05 5.95245e+02 -1.44551e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50797e+04 -8.94708e+04 9.59760e+05 2.94818e+02 -3.73637e+02 Constr. rmsd 3.07200e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27511999 vol min/aver 0.271! load imb.: force 9.2% pme mesh/force 1.098 Step Time 27512000 55024.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57794e+03 2.41195e+04 1.80279e+04 1.65559e+02 3.43902e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59156e+04 -2.05681e+03 -2.59021e+05 6.18220e+02 -1.44214e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60173e+04 -8.81968e+04 9.59618e+05 2.99837e+02 -2.63870e+02 Constr. rmsd 3.10484e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27512999 vol min/aver 0.283! load imb.: force 11.8% pme mesh/force 1.103 Step Time 27513000 55026.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31386e+03 2.42678e+04 1.78259e+04 1.82591e+02 3.49207e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58199e+04 -2.43833e+03 -2.58181e+05 6.06116e+02 -1.44111e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57890e+04 -8.83217e+04 9.59756e+05 2.98615e+02 2.40466e+02 Constr. rmsd 3.20344e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27513999 vol min/aver 0.286! load imb.: force 10.3% pme mesh/force 1.089 Step Time 27514000 55028.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62844e+03 2.43882e+04 1.78169e+04 1.81471e+02 3.46379e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56981e+04 -2.32398e+03 -2.58087e+05 6.35450e+02 -1.43599e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53793e+04 -8.82197e+04 9.59731e+05 2.96422e+02 -1.32513e+02 Constr. rmsd 3.06515e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27514999 vol min/aver 0.292! load imb.: force 14.1% pme mesh/force 1.100 Step Time 27515000 55030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58952e+03 2.46075e+04 1.78265e+04 1.93858e+02 3.40771e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55566e+04 -1.97455e+03 -2.58231e+05 6.25866e+02 -1.43398e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54410e+04 -8.79569e+04 9.59870e+05 2.96752e+02 5.20358e+02 Constr. rmsd 2.99035e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27515999 vol min/aver 0.279! load imb.: force 11.4% pme mesh/force 1.092 Step Time 27516000 55032.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72479e+03 2.42104e+04 1.75842e+04 1.67399e+02 3.43116e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56561e+04 -2.11478e+03 -2.58460e+05 5.87497e+02 -1.44213e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49996e+04 -8.92136e+04 9.59819e+05 2.94390e+02 4.32591e+01 Constr. rmsd 2.93604e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27516999 vol min/aver 0.294! load imb.: force 10.9% pme mesh/force 1.117 Step Time 27517000 55034.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35735e+03 2.41245e+04 1.77537e+04 1.64411e+02 3.35870e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57406e+04 -2.40582e+03 -2.58642e+05 6.41156e+02 -1.44907e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47789e+04 -9.01280e+04 9.59972e+05 2.93208e+02 -2.47017e+02 Constr. rmsd 3.09366e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27517999 vol min/aver 0.294! load imb.: force 13.1% pme mesh/force 1.113 Step Time 27518000 55036.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55215e+03 2.42243e+04 1.78257e+04 2.22430e+02 3.39348e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55377e+04 -2.78647e+03 -2.58222e+05 6.06431e+02 -1.44647e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53968e+04 -8.92500e+04 9.60063e+05 2.96515e+02 -2.43145e+02 Constr. rmsd 2.99700e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27518999 vol min/aver 0.312! load imb.: force 8.4% pme mesh/force 1.097 Step Time 27519000 55038.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47868e+03 2.47767e+04 1.76874e+04 1.53794e+02 3.39011e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57677e+04 -1.86980e+03 -2.59120e+05 6.09174e+02 -1.44126e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58186e+04 -8.83075e+04 9.60142e+05 2.98773e+02 -4.56095e-01 Constr. rmsd 3.05831e-06 DD step 27519999 vol min/aver 0.310 load imb.: force 10.3% pme mesh/force 1.114 Step Time 27520000 55040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51925e+03 2.45369e+04 1.78839e+04 1.89758e+02 3.37615e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57206e+04 -2.56628e+03 -2.58399e+05 6.20994e+02 -1.44118e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62225e+04 -8.78954e+04 9.60087e+05 3.00935e+02 1.67756e+01 Constr. rmsd 3.00337e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27520999 vol min/aver 0.331! load imb.: force 11.3% pme mesh/force 1.096 Step Time 27521000 55042.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69908e+03 2.44155e+04 1.78783e+04 2.12795e+02 3.32349e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56576e+04 -2.03605e+03 -2.58846e+05 6.26648e+02 -1.44068e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56269e+04 -8.84415e+04 9.60026e+05 2.97747e+02 -1.66799e+02 Constr. rmsd 3.03068e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27521999 vol min/aver 0.326! load imb.: force 10.3% pme mesh/force 1.062 Step Time 27522000 55044.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47267e+03 2.45295e+04 1.78113e+04 2.20705e+02 3.45428e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57365e+04 -1.66396e+03 -2.59331e+05 6.34939e+02 -1.44135e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50391e+04 -8.90955e+04 9.60257e+05 2.94601e+02 -2.80134e+01 Constr. rmsd 2.95389e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27522999 vol min/aver 0.305! load imb.: force 11.5% pme mesh/force 1.125 Step Time 27523000 55046.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53313e+03 2.40043e+04 1.77576e+04 1.69848e+02 3.52880e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58299e+04 -2.28461e+03 -2.59095e+05 6.24639e+02 -1.44932e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54093e+04 -8.95225e+04 9.60211e+05 2.96583e+02 2.27648e+01 Constr. rmsd 3.03509e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27523999 vol min/aver 0.299! load imb.: force 10.5% pme mesh/force 1.081 Step Time 27524000 55048.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38935e+03 2.45798e+04 1.76061e+04 2.18562e+02 3.44709e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57535e+04 -2.05516e+03 -2.59035e+05 6.17717e+02 -1.44478e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55534e+04 -8.89249e+04 9.60370e+05 2.97354e+02 1.89474e+02 Constr. rmsd 3.00479e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27524999 vol min/aver 0.311! load imb.: force 11.2% pme mesh/force 1.097 Step Time 27525000 55050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54646e+03 2.44222e+04 1.77754e+04 2.08248e+02 3.37895e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57046e+04 -1.67480e+03 -2.59802e+05 6.25119e+02 -1.44816e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46980e+04 -9.01180e+04 9.60362e+05 2.92775e+02 3.09020e+02 Constr. rmsd 3.00787e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27525999 vol min/aver 0.316! load imb.: force 10.1% pme mesh/force 1.103 Step Time 27526000 55052.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50559e+03 2.44417e+04 1.77186e+04 2.33779e+02 3.40389e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59214e+04 -2.29408e+03 -2.59616e+05 5.79124e+02 -1.45106e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57882e+04 -8.93174e+04 9.60310e+05 2.98610e+02 7.38833e+01 Constr. rmsd 2.92597e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27526999 vol min/aver 0.322! load imb.: force 11.9% pme mesh/force 1.111 Step Time 27527000 55054.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48266e+03 2.46259e+04 1.78600e+04 1.81725e+02 3.41292e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57654e+04 -2.75406e+03 -2.58279e+05 6.65979e+02 -1.44038e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53246e+04 -8.87136e+04 9.60410e+05 2.96129e+02 -2.64099e+02 Constr. rmsd 3.10141e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27527999 vol min/aver 0.353! load imb.: force 10.6% pme mesh/force 1.102 Step Time 27528000 55056.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48984e+03 2.43500e+04 1.77934e+04 1.84936e+02 3.50424e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59889e+04 -2.71939e+03 -2.58309e+05 5.96117e+02 -1.44121e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53416e+04 -8.87799e+04 9.60378e+05 2.96220e+02 8.64124e+01 Constr. rmsd 3.06277e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27528999 vol min/aver 0.341! load imb.: force 10.8% pme mesh/force 1.095 Step Time 27529000 55058.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47119e+03 2.45873e+04 1.77658e+04 1.78648e+02 3.38274e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57952e+04 -1.47776e+03 -2.60485e+05 5.96447e+02 -1.45185e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49689e+04 -9.02161e+04 9.60475e+05 2.94225e+02 -1.41917e+02 Constr. rmsd 3.04086e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27529999 vol min/aver 0.335! load imb.: force 8.5% pme mesh/force 1.070 Step Time 27530000 55060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46594e+03 2.42229e+04 1.75843e+04 2.07110e+02 3.25811e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56084e+04 -1.80137e+03 -2.59747e+05 6.14718e+02 -1.45587e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51047e+04 -9.04826e+04 9.60472e+05 2.94952e+02 -2.85898e+02 Constr. rmsd 3.10878e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27530999 vol min/aver 0.332! load imb.: force 11.4% pme mesh/force 1.125 Step Time 27531000 55062.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57527e+03 2.46258e+04 1.79183e+04 1.84775e+02 3.52963e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57670e+04 -1.96534e+03 -2.59431e+05 6.20705e+02 -1.44175e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47683e+04 -8.94064e+04 9.60510e+05 2.93151e+02 1.97333e+02 Constr. rmsd 3.00346e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27531999 vol min/aver 0.320! load imb.: force 12.7% pme mesh/force 1.116 Step Time 27532000 55064.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29128e+03 2.42310e+04 1.78664e+04 2.02300e+02 3.41775e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58044e+04 -2.11346e+03 -2.59374e+05 6.24000e+02 -1.45051e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48535e+04 -9.01972e+04 9.60501e+05 2.93607e+02 8.14409e+01 Constr. rmsd 2.97131e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27532999 vol min/aver 0.347! load imb.: force 9.6% pme mesh/force 1.076 Step Time 27533000 55066.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68478e+03 2.44913e+04 1.79140e+04 1.55987e+02 3.37074e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57266e+04 -1.43354e+03 -2.59827e+05 6.08365e+02 -1.44309e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51904e+04 -8.91187e+04 9.60639e+05 2.95411e+02 3.93540e+02 Constr. rmsd 2.89974e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27533999 vol min/aver 0.357! load imb.: force 12.0% pme mesh/force 1.078 Step Time 27534000 55068.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46096e+03 2.41144e+04 1.78884e+04 1.64463e+02 3.40763e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57615e+04 -1.95328e+03 -2.59091e+05 6.17376e+02 -1.44630e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46127e+04 -9.00170e+04 9.60652e+05 2.92319e+02 1.24286e+02 Constr. rmsd 2.96507e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27534999 vol min/aver 0.351! load imb.: force 8.1% pme mesh/force 1.119 Step Time 27535000 55070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53424e+03 2.43151e+04 1.78155e+04 1.91223e+02 3.33090e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59064e+04 -2.50108e+03 -2.59349e+05 6.32657e+02 -1.45124e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49764e+04 -9.01476e+04 9.60705e+05 2.94265e+02 -3.13133e+02 Constr. rmsd 2.88541e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27535999 vol min/aver 0.350! load imb.: force 11.7% pme mesh/force 1.084 Step Time 27536000 55072.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38048e+03 2.39211e+04 1.76648e+04 1.70762e+02 3.46515e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60469e+04 -2.12126e+03 -2.59787e+05 6.06061e+02 -1.45653e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46599e+04 -9.09930e+04 9.60819e+05 2.92571e+02 5.91565e+01 Constr. rmsd 3.04943e-06 DD step 27536999 vol min/aver 0.360 load imb.: force 9.2% pme mesh/force 1.087 Step Time 27537000 55074.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24755e+03 2.42895e+04 1.79294e+04 1.65138e+02 3.48123e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59649e+04 -2.37367e+03 -2.59182e+05 6.31171e+02 -1.44847e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41398e+04 -9.07073e+04 9.60841e+05 2.89787e+02 5.63849e+02 Constr. rmsd 2.80044e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27537999 vol min/aver 0.358! load imb.: force 8.7% pme mesh/force 1.069 Step Time 27538000 55076.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51147e+03 2.43418e+04 1.77183e+04 1.89163e+02 3.40435e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58315e+04 -1.71427e+03 -2.59302e+05 6.29649e+02 -1.44390e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54579e+04 -8.89320e+04 9.60843e+05 2.96843e+02 8.13395e+00 Constr. rmsd 2.95605e-06 DD step 27538999 vol min/aver 0.347 load imb.: force 9.0% pme mesh/force 1.086 Step Time 27539000 55078.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49712e+03 2.41026e+04 1.79104e+04 1.97883e+02 3.43071e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58893e+04 -2.77130e+03 -2.58288e+05 6.11814e+02 -1.44420e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52193e+04 -8.92003e+04 9.60952e+05 2.95565e+02 -3.18236e+02 Constr. rmsd 3.09111e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27539999 vol min/aver 0.338! load imb.: force 9.9% pme mesh/force 1.079 Step Time 27540000 55080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38038e+03 2.42348e+04 1.77251e+04 1.72166e+02 3.46547e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60967e+04 -2.12491e+03 -2.59259e+05 6.31840e+02 -1.44677e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53624e+04 -8.93148e+04 9.61085e+05 2.96331e+02 6.93248e+02 Constr. rmsd 2.91926e-06 DD step 27540999 vol min/aver 0.350 load imb.: force 14.1% pme mesh/force 1.083 Step Time 27541000 55082.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54824e+03 2.41599e+04 1.78695e+04 1.57704e+02 3.55575e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57848e+04 -1.96433e+03 -2.59065e+05 6.52833e+02 -1.44300e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57271e+04 -8.85731e+04 9.61046e+05 2.98284e+02 6.09004e+02 Constr. rmsd 3.14874e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27541999 vol min/aver 0.350! load imb.: force 13.9% pme mesh/force 1.053 Step Time 27542000 55084.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45981e+03 2.41699e+04 1.77945e+04 1.90658e+02 3.45297e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58217e+04 -2.43849e+03 -2.58826e+05 5.89788e+02 -1.44785e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56024e+04 -8.91823e+04 9.61056e+05 2.97616e+02 2.55285e+02 Constr. rmsd 3.04444e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27542999 vol min/aver 0.352! load imb.: force 13.1% pme mesh/force 1.040 Step Time 27543000 55086.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66545e+03 2.43880e+04 1.80001e+04 2.42841e+02 3.46354e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57469e+04 -2.45748e+03 -2.58663e+05 6.41777e+02 -1.43972e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61767e+04 -8.77952e+04 9.61268e+05 3.00690e+02 -8.54299e+01 Constr. rmsd 3.09392e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27543999 vol min/aver 0.368! load imb.: force 11.3% pme mesh/force 1.039 Step Time 27544000 55088.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43034e+03 2.42190e+04 1.78145e+04 2.03038e+02 3.41959e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59031e+04 -2.51887e+03 -2.58710e+05 6.62223e+02 -1.44577e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61192e+04 -8.84580e+04 9.61165e+05 3.00382e+02 1.91818e+02 Constr. rmsd 2.93540e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27544999 vol min/aver 0.327! load imb.: force 10.2% pme mesh/force 1.067 Step Time 27545000 55090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52634e+03 2.45876e+04 1.78754e+04 1.52049e+02 3.38276e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58184e+04 -2.76681e+03 -2.58269e+05 6.23127e+02 -1.44070e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58504e+04 -8.82196e+04 9.61059e+05 2.98943e+02 -5.42974e+02 Constr. rmsd 2.99485e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27545999 vol min/aver 0.305! load imb.: force 13.2% pme mesh/force 1.061 Step Time 27546000 55092.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45080e+03 2.40047e+04 1.78717e+04 1.68479e+02 3.50860e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56490e+04 -2.28719e+03 -2.58847e+05 6.34392e+02 -1.44847e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57981e+04 -8.90486e+04 9.60991e+05 2.98664e+02 1.68651e+02 Constr. rmsd 3.06962e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27546999 vol min/aver 0.308! load imb.: force 12.8% pme mesh/force 1.109 Step Time 27547000 55094.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.85459e+03 2.45567e+04 1.79046e+04 1.73181e+02 3.40252e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56497e+04 -2.31552e+03 -2.58233e+05 6.44275e+02 -1.43363e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52162e+04 -8.81466e+04 9.61141e+05 2.95549e+02 -2.01694e+02 Constr. rmsd 3.12005e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27547999 vol min/aver 0.299! load imb.: force 12.0% pme mesh/force 1.056 Step Time 27548000 55096.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46328e+03 2.42784e+04 1.79267e+04 1.42668e+02 3.46496e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59014e+04 -2.51410e+03 -2.58603e+05 6.45992e+02 -1.44293e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57085e+04 -8.85849e+04 9.61220e+05 2.98184e+02 -3.10440e+01 Constr. rmsd 2.94026e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27548999 vol min/aver 0.334! load imb.: force 12.7% pme mesh/force 1.069 Step Time 27549000 55098.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27498e+03 2.42816e+04 1.78440e+04 1.73617e+02 3.52259e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60843e+04 -2.45235e+03 -2.58613e+05 6.08535e+02 -1.44276e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53767e+04 -8.88990e+04 9.61251e+05 2.96408e+02 6.64127e+02 Constr. rmsd 2.93805e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27549999 vol min/aver 0.323! load imb.: force 14.8% pme mesh/force 1.068 Step Time 27550000 55100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57920e+03 2.43063e+04 1.77401e+04 2.01312e+02 3.35399e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57786e+04 -3.00762e+03 -2.57659e+05 6.28619e+02 -1.44078e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61196e+04 -8.79586e+04 9.61407e+05 3.00384e+02 -3.26044e+02 Constr. rmsd 3.13924e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27550999 vol min/aver 0.305! load imb.: force 9.9% pme mesh/force 1.055 Step Time 27551000 55102.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57681e+03 2.44205e+04 1.78151e+04 1.51074e+02 3.34702e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58960e+04 -2.18960e+03 -2.58922e+05 6.69934e+02 -1.44235e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53312e+04 -8.89036e+04 9.61547e+05 2.96165e+02 -3.89781e+01 Constr. rmsd 2.95214e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27551999 vol min/aver 0.303! load imb.: force 11.7% pme mesh/force 1.065 Step Time 27552000 55104.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24660e+03 2.41583e+04 1.79417e+04 1.77276e+02 3.37836e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58239e+04 -2.18627e+03 -2.59887e+05 6.28265e+02 -1.45719e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51177e+04 -9.06011e+04 9.61406e+05 2.95021e+02 2.82543e+02 Constr. rmsd 3.09903e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27552999 vol min/aver 0.322! load imb.: force 12.5% pme mesh/force 1.095 Step Time 27553000 55106.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46428e+03 2.43890e+04 1.79053e+04 1.61453e+02 3.41447e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57272e+04 -2.61703e+03 -2.58766e+05 6.91311e+02 -1.44630e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56590e+04 -8.89713e+04 9.61558e+05 2.97919e+02 1.00207e+02 Constr. rmsd 2.98392e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27553999 vol min/aver 0.338! load imb.: force 11.0% pme mesh/force 1.049 Step Time 27554000 55108.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47547e+03 2.45449e+04 1.77253e+04 2.04435e+02 3.36425e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59033e+04 -2.14729e+03 -2.59020e+05 6.35723e+02 -1.44314e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57078e+04 -8.86059e+04 9.61572e+05 2.98180e+02 3.60870e+02 Constr. rmsd 3.04250e-06 DD step 27554999 vol min/aver 0.334 load imb.: force 10.4% pme mesh/force 1.048 Step Time 27555000 55110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50872e+03 2.44910e+04 1.77619e+04 2.06314e+02 3.31807e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59427e+04 -2.30460e+03 -2.58846e+05 6.19573e+02 -1.44302e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52442e+04 -8.90580e+04 9.61551e+05 2.95699e+02 -1.14739e+02 Constr. rmsd 3.09832e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27555999 vol min/aver 0.332! load imb.: force 12.5% pme mesh/force 1.054 Step Time 27556000 55112.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44848e+03 2.43256e+04 1.76932e+04 1.64303e+02 3.33646e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60977e+04 -2.79026e+03 -2.58851e+05 6.26627e+02 -1.44949e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60448e+04 -8.89039e+04 9.61600e+05 2.99984e+02 1.45980e+02 Constr. rmsd 3.08439e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27556999 vol min/aver 0.318! load imb.: force 9.1% pme mesh/force 1.064 Step Time 27557000 55114.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40740e+03 2.46222e+04 1.76755e+04 1.66478e+02 3.49233e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62398e+04 -2.67314e+03 -2.58834e+05 6.05542e+02 -1.44298e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52947e+04 -8.90033e+04 9.61645e+05 2.95969e+02 4.00265e+02 Constr. rmsd 2.92390e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27557999 vol min/aver 0.331! load imb.: force 11.8% pme mesh/force 1.088 Step Time 27558000 55116.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52281e+03 2.47247e+04 1.78381e+04 1.84437e+02 3.39062e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58599e+04 -2.38429e+03 -2.58522e+05 6.20884e+02 -1.43765e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54744e+04 -8.82903e+04 9.61498e+05 2.96931e+02 -1.52647e+02 Constr. rmsd 3.06690e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27558999 vol min/aver 0.339! load imb.: force 10.2% pme mesh/force 1.051 Step Time 27559000 55118.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58522e+03 2.48554e+04 1.77383e+04 1.61063e+02 3.45196e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59719e+04 -3.18674e+03 -2.57402e+05 6.08275e+02 -1.43217e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52593e+04 -8.79573e+04 9.61490e+05 2.95780e+02 -1.82763e+02 Constr. rmsd 3.05303e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27559999 vol min/aver 0.312! load imb.: force 13.2% pme mesh/force 1.055 Step Time 27560000 55120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58613e+03 2.45055e+04 1.78290e+04 1.75132e+02 3.39323e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62767e+04 -2.14452e+03 -2.58835e+05 6.01314e+02 -1.43613e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54306e+04 -8.81823e+04 9.61669e+05 2.96697e+02 -9.92689e+01 Constr. rmsd 3.05374e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27560999 vol min/aver 0.320! load imb.: force 11.3% pme mesh/force 1.079 Step Time 27561000 55122.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55347e+03 2.42646e+04 1.78428e+04 2.17266e+02 3.30782e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61357e+04 -1.87680e+03 -2.59762e+05 6.30864e+02 -1.44686e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56861e+04 -8.90000e+04 9.61638e+05 2.98064e+02 -4.18396e+01 Constr. rmsd 2.93474e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27561999 vol min/aver 0.318! load imb.: force 9.9% pme mesh/force 1.109 Step Time 27562000 55124.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39606e+03 2.43686e+04 1.79043e+04 2.16534e+02 3.40737e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60510e+04 -2.57390e+03 -2.58289e+05 6.29302e+02 -1.43889e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51010e+04 -8.87884e+04 9.61669e+05 2.94932e+02 2.16692e+02 Constr. rmsd 2.97606e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27562999 vol min/aver 0.312! load imb.: force 10.3% pme mesh/force 1.070 Step Time 27563000 55126.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66031e+03 2.43030e+04 1.78785e+04 2.03582e+02 3.43509e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60748e+04 -1.76219e+03 -2.59513e+05 6.45982e+02 -1.44074e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49067e+04 -8.91675e+04 9.61628e+05 2.93892e+02 1.57941e+02 Constr. rmsd 2.98877e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27563999 vol min/aver 0.351! load imb.: force 7.9% pme mesh/force 1.084 Step Time 27564000 55128.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64896e+03 2.45315e+04 1.76303e+04 1.46090e+02 3.41099e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59045e+04 -2.53239e+03 -2.58213e+05 5.82942e+02 -1.43891e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52289e+04 -8.86616e+04 9.61715e+05 2.95617e+02 8.66761e+01 Constr. rmsd 3.04773e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27564999 vol min/aver 0.345! load imb.: force 9.4% pme mesh/force 1.079 Step Time 27565000 55130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35213e+03 2.41273e+04 1.78679e+04 1.95972e+02 3.29556e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59241e+04 -1.98009e+03 -2.59243e+05 6.00301e+02 -1.44860e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56769e+04 -8.91829e+04 9.61813e+05 2.98015e+02 -7.76045e+01 Constr. rmsd 3.10247e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27565999 vol min/aver 0.367! load imb.: force 11.0% pme mesh/force 1.074 Step Time 27566000 55132.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49141e+03 2.40454e+04 1.78423e+04 1.75398e+02 3.51636e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61879e+04 -1.83512e+03 -2.59694e+05 6.09580e+02 -1.44661e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53716e+04 -8.92892e+04 9.61869e+05 2.96380e+02 5.51554e+02 Constr. rmsd 3.07808e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27566999 vol min/aver 0.336! load imb.: force 11.2% pme mesh/force 1.066 Step Time 27567000 55134.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57873e+03 2.46089e+04 1.79367e+04 2.14875e+02 3.47438e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60828e+04 -2.42484e+03 -2.58446e+05 5.93558e+02 -1.43381e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53659e+04 -8.80154e+04 9.61885e+05 2.96350e+02 3.49347e+01 Constr. rmsd 3.01460e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27567999 vol min/aver 0.319! load imb.: force 10.4% pme mesh/force 1.083 Step Time 27568000 55136.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53916e+03 2.46645e+04 1.79098e+04 1.97870e+02 3.33857e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57525e+04 -2.15930e+03 -2.58989e+05 6.53463e+02 -1.44093e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47854e+04 -8.93075e+04 9.61717e+05 2.93243e+02 -3.66839e+02 Constr. rmsd 2.90626e-06 DD step 27568999 vol min/aver 0.348 load imb.: force 14.8% pme mesh/force 1.086 Step Time 27569000 55138.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45608e+03 2.45301e+04 1.77834e+04 1.77762e+02 3.31073e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61547e+04 -2.06661e+03 -2.59964e+05 5.92620e+02 -1.45025e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48998e+04 -9.01254e+04 9.61822e+05 2.93855e+02 -4.61045e+02 Constr. rmsd 2.98484e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27569999 vol min/aver 0.355! load imb.: force 9.1% pme mesh/force 1.085 Step Time 27570000 55140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42778e+03 2.41865e+04 1.77508e+04 1.93316e+02 3.36738e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60258e+04 -2.71221e+03 -2.58446e+05 6.19092e+02 -1.44588e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45392e+04 -9.00483e+04 9.61889e+05 2.91925e+02 1.14775e+01 Constr. rmsd 3.08384e-06 DD step 27570999 vol min/aver 0.340 load imb.: force 12.5% pme mesh/force 1.040 Step Time 27571000 55142.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51989e+03 2.48228e+04 1.78328e+04 1.88190e+02 3.43345e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57923e+04 -2.77645e+03 -2.58035e+05 6.28554e+02 -1.43594e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52304e+04 -8.83632e+04 9.62026e+05 2.95625e+02 -5.42490e+02 Constr. rmsd 3.11064e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27571999 vol min/aver 0.342! load imb.: force 10.8% pme mesh/force 1.093 Step Time 27572000 55144.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47289e+03 2.44549e+04 1.77753e+04 2.55363e+02 3.42215e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61873e+04 -1.98010e+03 -2.59594e+05 6.10499e+02 -1.44396e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57215e+04 -8.86747e+04 9.62074e+05 2.98253e+02 -1.56666e+02 Constr. rmsd 3.07772e-06 DD step 27572999 vol min/aver 0.328 load imb.: force 12.6% pme mesh/force 1.102 Step Time 27573000 55146.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54880e+03 2.43976e+04 1.80045e+04 1.90962e+02 3.48805e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58688e+04 -2.19512e+03 -2.58331e+05 6.27112e+02 -1.43400e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50670e+04 -8.83333e+04 9.62000e+05 2.94751e+02 -1.07570e+02 Constr. rmsd 3.11792e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27573999 vol min/aver 0.351! load imb.: force 13.1% pme mesh/force 1.089 Step Time 27574000 55148.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30861e+03 2.45823e+04 1.78383e+04 1.95332e+02 3.46496e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59431e+04 -2.19897e+03 -2.58631e+05 6.16758e+02 -1.43880e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51802e+04 -8.87002e+04 9.62213e+05 2.95356e+02 4.03730e+02 Constr. rmsd 2.96877e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27574999 vol min/aver 0.347! load imb.: force 8.6% pme mesh/force 1.115 Step Time 27575000 55150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55819e+03 2.42609e+04 1.77931e+04 1.86737e+02 3.44695e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59700e+04 -2.61871e+03 -2.58257e+05 6.50651e+02 -1.44009e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52779e+04 -8.87312e+04 9.62250e+05 2.95879e+02 -2.84233e+01 Constr. rmsd 3.07003e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27575999 vol min/aver 0.332! load imb.: force 12.5% pme mesh/force 1.049 Step Time 27576000 55152.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38737e+03 2.39688e+04 1.80471e+04 1.58038e+02 3.45779e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58906e+04 -2.19516e+03 -2.59006e+05 6.66096e+02 -1.44625e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54181e+04 -8.92070e+04 9.62281e+05 2.96629e+02 -3.67366e+02 Constr. rmsd 3.03552e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27576999 vol min/aver 0.363! load imb.: force 13.4% pme mesh/force 1.062 Step Time 27577000 55154.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59573e+03 2.46202e+04 1.79829e+04 1.74188e+02 3.36979e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59699e+04 -1.83357e+03 -2.59169e+05 6.17142e+02 -1.43672e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49312e+04 -8.87412e+04 9.62254e+05 2.94023e+02 -8.49499e+01 Constr. rmsd 2.97009e-06 DD step 27577999 vol min/aver 0.349 load imb.: force 14.1% pme mesh/force 1.063 Step Time 27578000 55156.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49848e+03 2.42319e+04 1.80823e+04 1.90869e+02 3.47031e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61233e+04 -2.26989e+03 -2.59150e+05 6.31109e+02 -1.44192e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46843e+04 -8.95076e+04 9.62346e+05 2.92702e+02 2.94879e+02 Constr. rmsd 3.06642e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27578999 vol min/aver 0.341! load imb.: force 12.8% pme mesh/force 1.123 Step Time 27579000 55158.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32937e+03 2.42648e+04 1.77890e+04 1.68349e+02 3.45488e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58828e+04 -2.32697e+03 -2.58377e+05 6.53264e+02 -1.44162e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47017e+04 -8.94601e+04 9.62337e+05 2.92795e+02 -1.36860e+02 Constr. rmsd 2.88192e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27579999 vol min/aver 0.302! load imb.: force 9.1% pme mesh/force 1.084 Step Time 27580000 55160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44996e+03 2.40762e+04 1.77809e+04 1.69048e+02 3.52047e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60781e+04 -1.91015e+03 -2.59058e+05 6.11907e+02 -1.44282e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51154e+04 -8.91664e+04 9.62475e+05 2.95009e+02 7.97430e+00 Constr. rmsd 3.12630e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27580999 vol min/aver 0.279! load imb.: force 9.5% pme mesh/force 1.079 Step Time 27581000 55162.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47986e+03 2.41236e+04 1.79076e+04 1.67426e+02 3.40406e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59497e+04 -2.26445e+03 -2.58920e+05 6.24375e+02 -1.44528e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55196e+04 -8.90082e+04 9.62558e+05 2.97173e+02 1.89360e+02 Constr. rmsd 2.94394e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27581999 vol min/aver 0.301! load imb.: force 11.1% pme mesh/force 1.075 Step Time 27582000 55164.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35469e+03 2.41777e+04 1.78169e+04 1.99721e+02 3.34236e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57089e+04 -1.91957e+03 -2.59292e+05 6.70696e+02 -1.44941e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49701e+04 -8.99705e+04 9.62534e+05 2.94232e+02 -1.11379e+02 Constr. rmsd 2.95882e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27582999 vol min/aver 0.290! load imb.: force 11.0% pme mesh/force 1.052 Step Time 27583000 55166.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46415e+03 2.43013e+04 1.77813e+04 1.67502e+02 3.51589e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60148e+04 -1.91955e+03 -2.59593e+05 6.42585e+02 -1.44625e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48090e+04 -8.98162e+04 9.62591e+05 2.93369e+02 6.53427e+02 Constr. rmsd 2.95798e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27583999 vol min/aver 0.310! load imb.: force 12.0% pme mesh/force 1.055 Step Time 27584000 55168.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37814e+03 2.42271e+04 1.79034e+04 2.41238e+02 3.36243e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59162e+04 -2.69828e+03 -2.59122e+05 6.42635e+02 -1.45150e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45335e+04 -9.06160e+04 9.62610e+05 2.91895e+02 3.41585e+02 Constr. rmsd 2.94981e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27584999 vol min/aver 0.332! load imb.: force 10.7% pme mesh/force 1.065 Step Time 27585000 55170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49027e+03 2.39302e+04 1.78412e+04 1.69476e+02 3.47642e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60581e+04 -2.38187e+03 -2.60553e+05 6.30456e+02 -1.46338e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46297e+04 -9.17087e+04 9.62712e+05 2.92410e+02 -4.57467e+02 Constr. rmsd 3.04826e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27585999 vol min/aver 0.335! load imb.: force 11.7% pme mesh/force 1.073 Step Time 27586000 55172.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43297e+03 2.41897e+04 1.77889e+04 2.35891e+02 3.44215e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59153e+04 -2.32873e+03 -2.59602e+05 6.16868e+02 -1.45309e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51276e+04 -9.01810e+04 9.62872e+05 2.95075e+02 9.09672e+01 Constr. rmsd 3.06337e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27586999 vol min/aver 0.313! load imb.: force 11.2% pme mesh/force 1.044 Step Time 27587000 55174.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63515e+03 2.44007e+04 1.80359e+04 1.79802e+02 3.40596e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58446e+04 -2.55709e+03 -2.58762e+05 6.47913e+02 -1.44169e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49172e+04 -8.92518e+04 9.62721e+05 2.93948e+02 -3.12879e+02 Constr. rmsd 3.14983e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27587999 vol min/aver 0.324! load imb.: force 10.0% pme mesh/force 1.116 Step Time 27588000 55176.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56362e+03 2.40596e+04 1.77212e+04 1.86412e+02 3.51165e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61472e+04 -2.40770e+03 -2.59354e+05 6.89190e+02 -1.44883e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54448e+04 -8.94385e+04 9.62946e+05 2.96772e+02 -1.03275e+02 Constr. rmsd 3.19075e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27588999 vol min/aver 0.331! load imb.: force 10.3% pme mesh/force 1.065 Step Time 27589000 55178.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49859e+03 2.46306e+04 1.77562e+04 2.35276e+02 3.43617e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60982e+04 -2.46992e+03 -2.59536e+05 6.20041e+02 -1.44731e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56110e+04 -8.91198e+04 9.63068e+05 2.97662e+02 2.52502e+02 Constr. rmsd 3.04847e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27589999 vol min/aver 0.339! load imb.: force 12.4% pme mesh/force 1.067 Step Time 27590000 55180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41444e+03 2.39985e+04 1.78135e+04 2.17870e+02 3.47133e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62186e+04 -2.31760e+03 -2.60132e+05 6.30933e+02 -1.45684e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46831e+04 -9.10012e+04 9.62972e+05 2.92695e+02 6.04258e+01 Constr. rmsd 3.07060e-06 DD step 27590999 vol min/aver 0.317 load imb.: force 13.6% pme mesh/force 1.025 Step Time 27591000 55182.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59362e+03 2.47614e+04 1.78198e+04 1.51454e+02 3.41825e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58374e+04 -2.09662e+03 -2.59014e+05 6.13541e+02 -1.43915e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55806e+04 -8.83346e+04 9.63077e+05 2.97499e+02 -9.76827e+01 Constr. rmsd 2.95826e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27591999 vol min/aver 0.313! load imb.: force 15.3% pme mesh/force 1.063 Step Time 27592000 55184.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55530e+03 2.46218e+04 1.79067e+04 1.64108e+02 3.39347e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60763e+04 -2.63345e+03 -2.59186e+05 6.43991e+02 -1.44458e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55946e+04 -8.88637e+04 9.63150e+05 2.97574e+02 1.08054e+02 Constr. rmsd 2.91918e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27592999 vol min/aver 0.358! load imb.: force 11.1% pme mesh/force 1.058 Step Time 27593000 55186.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45839e+03 2.44041e+04 1.79033e+04 2.32723e+02 3.39479e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60065e+04 -2.66604e+03 -2.58827e+05 6.00965e+02 -1.44492e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57108e+04 -8.87816e+04 9.63179e+05 2.98196e+02 1.69755e+02 Constr. rmsd 3.04073e-06 DD step 27593999 vol min/aver 0.361 load imb.: force 12.5% pme mesh/force 1.098 Step Time 27594000 55188.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72235e+03 2.47719e+04 1.79209e+04 1.57101e+02 3.45980e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59701e+04 -2.48747e+03 -2.59014e+05 6.62789e+02 -1.43837e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54495e+04 -8.83872e+04 9.63235e+05 2.96798e+02 3.55466e+02 Constr. rmsd 3.04911e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27594999 vol min/aver 0.357! load imb.: force 10.8% pme mesh/force 1.082 Step Time 27595000 55190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43170e+03 2.45471e+04 1.78778e+04 1.71158e+02 3.43098e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62351e+04 -3.03922e+03 -2.58372e+05 6.29773e+02 -1.44088e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46965e+04 -8.93916e+04 9.63124e+05 2.92767e+02 -5.69840e+02 Constr. rmsd 2.99262e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27595999 vol min/aver 0.352! load imb.: force 10.8% pme mesh/force 1.105 Step Time 27596000 55192.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61403e+03 2.42799e+04 1.78126e+04 1.93810e+02 3.46118e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59949e+04 -2.77963e+03 -2.58616e+05 6.19687e+02 -1.44419e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51304e+04 -8.92886e+04 9.63150e+05 2.95089e+02 -2.15517e+02 Constr. rmsd 2.95804e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27596999 vol min/aver 0.359! load imb.: force 13.0% pme mesh/force 1.085 Step Time 27597000 55194.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40007e+03 2.43868e+04 1.79358e+04 1.60274e+02 3.49777e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63704e+04 -2.29585e+03 -2.58999e+05 6.52549e+02 -1.43892e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49396e+04 -8.89520e+04 9.63109e+05 2.94068e+02 2.23449e+02 Constr. rmsd 2.89745e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27597999 vol min/aver 0.346! load imb.: force 9.7% pme mesh/force 1.068 Step Time 27598000 55196.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48212e+03 2.44023e+04 1.78793e+04 1.58630e+02 3.50184e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59582e+04 -2.54633e+03 -2.58555e+05 6.46639e+02 -1.44072e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59148e+04 -8.81577e+04 9.63069e+05 2.99288e+02 3.74089e+01 Constr. rmsd 3.13632e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27598999 vol min/aver 0.348! load imb.: force 11.1% pme mesh/force 1.071 Step Time 27599000 55198.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47065e+03 2.43665e+04 1.78133e+04 1.78766e+02 3.47031e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58848e+04 -2.62833e+03 -2.59254e+05 6.05182e+02 -1.45092e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55106e+04 -8.95818e+04 9.63289e+05 2.97124e+02 -2.98744e+01 Constr. rmsd 3.06191e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27599999 vol min/aver 0.319! load imb.: force 10.2% pme mesh/force 1.087 Step Time 27600000 55200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61737e+03 2.40417e+04 1.79340e+04 1.90099e+02 3.49559e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60385e+04 -2.52224e+03 -2.59447e+05 6.10962e+02 -1.45041e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52290e+04 -8.98116e+04 9.63247e+05 2.95618e+02 -4.36933e+02 Constr. rmsd 2.99684e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27600999 vol min/aver 0.320! load imb.: force 9.9% pme mesh/force 1.085 Step Time 27601000 55202.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47272e+03 2.39357e+04 1.78368e+04 1.74134e+02 3.47003e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60405e+04 -2.53783e+03 -2.58752e+05 6.58698e+02 -1.44701e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51819e+04 -8.95194e+04 9.63238e+05 2.95365e+02 -2.67014e+02 Constr. rmsd 3.13715e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27601999 vol min/aver 0.317! load imb.: force 11.3% pme mesh/force 1.071 Step Time 27602000 55204.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44387e+03 2.38092e+04 1.79579e+04 1.56742e+02 3.42619e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62748e+04 -1.91405e+03 -2.59403e+05 5.96223e+02 -1.44652e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57005e+04 -8.89515e+04 9.63148e+05 2.98141e+02 1.40409e+02 Constr. rmsd 3.07751e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27602999 vol min/aver 0.329! load imb.: force 8.7% pme mesh/force 1.176 Step Time 27603000 55206.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60043e+03 2.43721e+04 1.79065e+04 1.68934e+02 3.46067e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61146e+04 -2.53225e+03 -2.58440e+05 5.90253e+02 -1.43759e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51581e+04 -8.86009e+04 9.63154e+05 2.95238e+02 -3.13032e+00 Constr. rmsd 3.06262e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27603999 vol min/aver 0.347! load imb.: force 12.7% pme mesh/force 1.051 Step Time 27604000 55208.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49129e+03 2.41918e+04 1.78794e+04 1.71252e+02 3.40017e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60811e+04 -2.84049e+03 -2.58568e+05 6.85145e+02 -1.44508e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49904e+04 -8.95180e+04 9.63227e+05 2.94340e+02 -3.16976e+02 Constr. rmsd 2.99263e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27604999 vol min/aver 0.365! load imb.: force 9.9% pme mesh/force 1.115 Step Time 27605000 55210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47712e+03 2.42209e+04 1.75885e+04 1.57802e+02 3.39920e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59312e+04 -1.96797e+03 -2.59358e+05 6.25573e+02 -1.44926e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48054e+04 -9.01207e+04 9.63277e+05 2.93350e+02 -5.73204e+00 Constr. rmsd 2.84853e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27605999 vol min/aver 0.358! load imb.: force 11.3% pme mesh/force 1.067 Step Time 27606000 55212.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60248e+03 2.43864e+04 1.78563e+04 1.72156e+02 3.55687e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58315e+04 -2.72489e+03 -2.58341e+05 5.87658e+02 -1.44073e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50873e+04 -8.89853e+04 9.63346e+05 2.94859e+02 -3.84481e+02 Constr. rmsd 2.89788e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27606999 vol min/aver 0.352! load imb.: force 14.6% pme mesh/force 1.057 Step Time 27607000 55214.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49453e+03 2.43878e+04 1.78034e+04 2.02569e+02 3.49847e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61101e+04 -1.80537e+03 -2.60015e+05 5.92568e+02 -1.44730e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54478e+04 -8.92826e+04 9.63444e+05 2.96789e+02 2.91648e+02 Constr. rmsd 2.93426e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27607999 vol min/aver 0.352! load imb.: force 9.6% pme mesh/force 1.066 Step Time 27608000 55216.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61756e+03 2.41773e+04 1.76606e+04 1.81082e+02 3.43482e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58366e+04 -2.01550e+03 -2.59628e+05 6.53548e+02 -1.45082e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52441e+04 -8.98382e+04 9.63480e+05 2.95698e+02 9.72207e+01 Constr. rmsd 2.94292e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27608999 vol min/aver 0.343! load imb.: force 12.8% pme mesh/force 1.055 Step Time 27609000 55218.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31993e+03 2.43961e+04 1.76403e+04 1.83074e+02 3.49195e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60100e+04 -1.58619e+03 -2.60334e+05 6.18132e+02 -1.45261e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47977e+04 -9.04634e+04 9.63613e+05 2.93309e+02 4.57381e+02 Constr. rmsd 2.94297e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27609999 vol min/aver 0.340! load imb.: force 8.9% pme mesh/force 1.068 Step Time 27610000 55220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32817e+03 2.42605e+04 1.78053e+04 2.00501e+02 3.31811e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57237e+04 -2.48740e+03 -2.59108e+05 6.38441e+02 -1.45321e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51589e+04 -9.01616e+04 9.63674e+05 2.95242e+02 2.53965e+02 Constr. rmsd 2.94654e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27610999 vol min/aver 0.332! load imb.: force 10.6% pme mesh/force 1.059 Step Time 27611000 55222.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46319e+03 2.40139e+04 1.79218e+04 1.84688e+02 3.45554e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60142e+04 -2.27662e+03 -2.59297e+05 6.18664e+02 -1.44902e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55004e+04 -8.94016e+04 9.63797e+05 2.97070e+02 9.51527e+02 Constr. rmsd 3.01252e-06 DD step 27611999 vol min/aver 0.356 load imb.: force 12.5% pme mesh/force 1.082 Step Time 27612000 55224.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50179e+03 2.45031e+04 1.79980e+04 2.03356e+02 3.44802e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57864e+04 -2.39864e+03 -2.58972e+05 6.30104e+02 -1.44300e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54919e+04 -8.88078e+04 9.63776e+05 2.97025e+02 1.21813e+01 Constr. rmsd 2.97465e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27612999 vol min/aver 0.342! load imb.: force 9.7% pme mesh/force 1.095 Step Time 27613000 55226.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61411e+03 2.45147e+04 1.78385e+04 2.16311e+02 3.31581e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57935e+04 -1.88942e+03 -2.59507e+05 6.40971e+02 -1.44462e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50477e+04 -8.94144e+04 9.63732e+05 2.94647e+02 -2.35143e+01 Constr. rmsd 2.90897e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27613999 vol min/aver 0.343! load imb.: force 15.4% pme mesh/force 1.111 Step Time 27614000 55228.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53384e+03 2.45636e+04 1.80967e+04 1.70329e+02 3.47240e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59028e+04 -2.53791e+03 -2.58902e+05 6.37115e+02 -1.44063e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52480e+04 -8.88155e+04 9.63825e+05 2.95719e+02 8.52441e+01 Constr. rmsd 2.95951e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27614999 vol min/aver 0.335! load imb.: force 13.1% pme mesh/force 1.120 Step Time 27615000 55230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56344e+03 2.42322e+04 1.78711e+04 2.04126e+02 3.46270e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59281e+04 -2.36952e+03 -2.59404e+05 6.33993e+02 -1.44878e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53806e+04 -8.94974e+04 9.63852e+05 2.96429e+02 1.90962e+02 Constr. rmsd 2.86264e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27615999 vol min/aver 0.343! load imb.: force 8.6% pme mesh/force 1.121 Step Time 27616000 55232.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49698e+03 2.40850e+04 1.78736e+04 1.93782e+02 3.35910e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59170e+04 -2.50280e+03 -2.58595e+05 6.18281e+02 -1.44554e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52963e+04 -8.92579e+04 9.63874e+05 2.95978e+02 -1.66140e+01 Constr. rmsd 3.10214e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27616999 vol min/aver 0.359! load imb.: force 7.3% pme mesh/force 1.099 Step Time 27617000 55234.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35859e+03 2.42571e+04 1.80000e+04 1.98988e+02 3.41434e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59598e+04 -2.47930e+03 -2.58598e+05 6.14779e+02 -1.44274e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54564e+04 -8.88178e+04 9.63803e+05 2.96835e+02 -2.60729e+02 Constr. rmsd 3.11516e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27617999 vol min/aver 0.367! load imb.: force 9.7% pme mesh/force 1.116 Step Time 27618000 55236.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50062e+03 2.45475e+04 1.79023e+04 1.64515e+02 3.53689e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59028e+04 -2.22176e+03 -2.59424e+05 6.44145e+02 -1.44447e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60014e+04 -8.84460e+04 9.64006e+05 2.99752e+02 3.66094e+02 Constr. rmsd 2.89275e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27618999 vol min/aver 0.358! load imb.: force 11.5% pme mesh/force 1.135 Step Time 27619000 55238.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41695e+03 2.41725e+04 1.79011e+04 2.31765e+02 3.43579e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60939e+04 -1.93761e+03 -2.59927e+05 5.97071e+02 -1.45015e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57259e+04 -8.92895e+04 9.64060e+05 2.98277e+02 2.89098e+02 Constr. rmsd 3.07260e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27619999 vol min/aver 0.365! load imb.: force 10.7% pme mesh/force 1.116 Step Time 27620000 55240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38040e+03 2.40989e+04 1.78629e+04 1.67715e+02 3.41216e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59472e+04 -2.65194e+03 -2.58824e+05 5.90825e+02 -1.45016e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.39326e+04 -9.10830e+04 9.64033e+05 2.88678e+02 -1.22550e+02 Constr. rmsd 2.91720e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27620999 vol min/aver 0.338! load imb.: force 12.5% pme mesh/force 1.085 Step Time 27621000 55242.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23928e+03 2.42688e+04 1.79184e+04 1.80199e+02 3.38516e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58037e+04 -2.35261e+03 -2.59471e+05 5.99184e+02 -1.45429e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58039e+04 -8.96254e+04 9.63963e+05 2.98694e+02 2.66044e+01 Constr. rmsd 3.00931e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27621999 vol min/aver 0.362! load imb.: force 13.3% pme mesh/force 1.038 Step Time 27622000 55244.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48307e+03 2.43821e+04 1.79043e+04 1.67255e+02 3.45545e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56265e+04 -2.32366e+03 -2.59086e+05 6.42312e+02 -1.44748e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49959e+04 -8.97525e+04 9.64037e+05 2.94370e+02 2.15531e+02 Constr. rmsd 3.01260e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27622999 vol min/aver 0.357! load imb.: force 8.5% pme mesh/force 1.106 Step Time 27623000 55246.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49890e+03 2.38802e+04 1.80054e+04 1.67890e+02 3.51748e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59443e+04 -2.04404e+03 -2.59672e+05 6.61402e+02 -1.45041e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44777e+04 -9.05632e+04 9.64022e+05 2.91596e+02 2.00462e+02 Constr. rmsd 2.99486e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27623999 vol min/aver 0.356! load imb.: force 12.5% pme mesh/force 1.100 Step Time 27624000 55248.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44591e+03 2.35991e+04 1.79717e+04 1.48426e+02 3.46555e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58280e+04 -1.79110e+03 -2.60446e+05 6.19427e+02 -1.46159e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50439e+04 -9.11153e+04 9.64143e+05 2.94627e+02 -2.00144e+02 Constr. rmsd 3.05737e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27624999 vol min/aver 0.358! load imb.: force 10.6% pme mesh/force 1.110 Step Time 27625000 55250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27031e+03 2.42554e+04 1.77447e+04 1.76299e+02 3.43267e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58179e+04 -2.75049e+03 -2.58377e+05 6.90298e+02 -1.44740e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49630e+04 -8.97772e+04 9.64153e+05 2.94193e+02 -1.88001e+02 Constr. rmsd 2.99883e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27625999 vol min/aver 0.356! load imb.: force 9.8% pme mesh/force 1.116 Step Time 27626000 55252.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51410e+03 2.45152e+04 1.78994e+04 1.89312e+02 3.41720e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58968e+04 -3.12242e+03 -2.58264e+05 6.02860e+02 -1.44351e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54655e+04 -8.88858e+04 9.64175e+05 2.96883e+02 -3.50509e+02 Constr. rmsd 2.96062e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27626999 vol min/aver 0.348! load imb.: force 8.8% pme mesh/force 1.102 Step Time 27627000 55254.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61886e+03 2.45014e+04 1.78133e+04 1.99803e+02 3.42089e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56612e+04 -2.08094e+03 -2.58606e+05 6.61702e+02 -1.43810e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54126e+04 -8.83973e+04 9.64094e+05 2.96600e+02 -8.04833e+01 Constr. rmsd 3.04173e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27627999 vol min/aver 0.362! load imb.: force 12.9% pme mesh/force 1.094 Step Time 27628000 55256.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60192e+03 2.43751e+04 1.77197e+04 2.07801e+02 3.48264e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58733e+04 -2.39654e+03 -2.58974e+05 6.59881e+02 -1.44450e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54014e+04 -8.90484e+04 9.64109e+05 2.96540e+02 -4.53884e+01 Constr. rmsd 2.93431e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27628999 vol min/aver 0.351! load imb.: force 8.9% pme mesh/force 1.123 Step Time 27629000 55258.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42954e+03 2.41090e+04 1.80828e+04 1.54737e+02 3.42814e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56340e+04 -2.09505e+03 -2.58886e+05 6.20472e+02 -1.44522e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52145e+04 -8.93078e+04 9.64226e+05 2.95540e+02 1.92248e+02 Constr. rmsd 3.04436e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27629999 vol min/aver 0.374! load imb.: force 10.4% pme mesh/force 1.127 Step Time 27630000 55260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41095e+03 2.42076e+04 1.79310e+04 1.73903e+02 3.41676e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56057e+04 -2.06397e+03 -2.59133e+05 6.18854e+02 -1.44833e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53011e+04 -8.95316e+04 9.64401e+05 2.96003e+02 3.01098e+02 Constr. rmsd 3.10880e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27630999 vol min/aver 0.340! load imb.: force 11.0% pme mesh/force 1.104 Step Time 27631000 55262.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43474e+03 2.44802e+04 1.79628e+04 1.72418e+02 3.45836e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57727e+04 -2.54577e+03 -2.59399e+05 6.21805e+02 -1.45042e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54147e+04 -8.96269e+04 9.64443e+05 2.96611e+02 3.23694e+02 Constr. rmsd 3.04024e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27631999 vol min/aver 0.348! load imb.: force 9.5% pme mesh/force 1.129 Step Time 27632000 55264.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49364e+03 2.42089e+04 1.80077e+04 2.06792e+02 3.46559e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59158e+04 -2.84874e+03 -2.58944e+05 6.00435e+02 -1.44894e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53004e+04 -8.95932e+04 9.64455e+05 2.96000e+02 -5.83629e+02 Constr. rmsd 2.97476e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27632999 vol min/aver 0.331! load imb.: force 9.2% pme mesh/force 1.085 Step Time 27633000 55266.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67430e+03 2.40251e+04 1.79736e+04 1.91286e+02 3.53268e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59482e+04 -2.32891e+03 -2.59108e+05 6.15706e+02 -1.44476e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50361e+04 -8.94403e+04 9.64466e+05 2.94585e+02 3.02489e+02 Constr. rmsd 3.03839e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27633999 vol min/aver 0.315! load imb.: force 11.9% pme mesh/force 1.090 Step Time 27634000 55268.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37974e+03 2.42150e+04 1.79280e+04 2.11119e+02 3.41099e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59192e+04 -2.59822e+03 -2.59088e+05 5.98959e+02 -1.45023e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51104e+04 -8.99131e+04 9.64529e+05 2.94982e+02 -5.37951e+02 Constr. rmsd 2.95898e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27634999 vol min/aver 0.359! load imb.: force 10.1% pme mesh/force 1.130 Step Time 27635000 55270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54886e+03 2.39386e+04 1.80417e+04 1.72736e+02 3.42677e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57326e+04 -2.43086e+03 -2.59393e+05 6.29556e+02 -1.45333e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49298e+04 -9.04034e+04 9.64684e+05 2.94016e+02 -3.74588e+02 Constr. rmsd 2.98845e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27635999 vol min/aver 0.342! load imb.: force 9.7% pme mesh/force 1.120 Step Time 27636000 55272.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51955e+03 2.43788e+04 1.79431e+04 2.18151e+02 3.47857e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58199e+04 -2.35747e+03 -2.59271e+05 6.26659e+02 -1.44644e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54980e+04 -8.91459e+04 9.64824e+05 2.97057e+02 -1.09031e+01 Constr. rmsd 2.98467e-06 DD step 27636999 vol min/aver 0.355 load imb.: force 11.7% pme mesh/force 1.055 Step Time 27637000 55274.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46106e+03 2.43241e+04 1.78889e+04 2.10491e+02 3.40051e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56546e+04 -2.59062e+03 -2.58972e+05 6.35864e+02 -1.44987e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56112e+04 -8.93756e+04 9.64764e+05 2.97663e+02 1.91052e+02 Constr. rmsd 2.85477e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27637999 vol min/aver 0.362! load imb.: force 9.6% pme mesh/force 1.116 Step Time 27638000 55276.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49977e+03 2.41511e+04 1.79045e+04 1.56117e+02 3.44434e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58646e+04 -2.34026e+03 -2.58653e+05 5.79943e+02 -1.44393e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53171e+04 -8.90758e+04 9.64672e+05 2.96089e+02 3.65663e+02 Constr. rmsd 3.00678e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27638999 vol min/aver 0.356! load imb.: force 12.9% pme mesh/force 1.069 Step Time 27639000 55278.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.73005e+03 2.44600e+04 1.79882e+04 2.07806e+02 3.34221e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58297e+04 -2.36717e+03 -2.58470e+05 6.40343e+02 -1.43638e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50600e+04 -8.85785e+04 9.64685e+05 2.94713e+02 -4.76715e+02 Constr. rmsd 2.96682e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27639999 vol min/aver 0.363! load imb.: force 16.3% pme mesh/force 1.103 Step Time 27640000 55280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41235e+03 2.39959e+04 1.78779e+04 1.91618e+02 3.46939e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58491e+04 -2.28303e+03 -2.59682e+05 6.17791e+02 -1.45551e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56427e+04 -8.99082e+04 9.64804e+05 2.97832e+02 3.04511e+01 Constr. rmsd 2.91962e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27640999 vol min/aver 0.351! load imb.: force 10.1% pme mesh/force 1.090 Step Time 27641000 55282.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39944e+03 2.47542e+04 1.77616e+04 1.72222e+02 3.39344e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57661e+04 -1.93193e+03 -2.59186e+05 6.23864e+02 -1.44247e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52085e+04 -8.90384e+04 9.64886e+05 2.95507e+02 3.61133e+02 Constr. rmsd 2.98671e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27641999 vol min/aver 0.373! load imb.: force 11.7% pme mesh/force 1.116 Step Time 27642000 55284.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43910e+03 2.44454e+04 1.78772e+04 2.14646e+02 3.27820e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55785e+04 -2.89771e+03 -2.58561e+05 5.97108e+02 -1.45028e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52020e+04 -8.98263e+04 9.64900e+05 2.95473e+02 -1.50468e+02 Constr. rmsd 2.89201e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27642999 vol min/aver 0.347! load imb.: force 15.1% pme mesh/force 1.090 Step Time 27643000 55286.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43336e+03 2.42194e+04 1.80124e+04 1.91564e+02 3.28640e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57617e+04 -2.66284e+03 -2.58317e+05 6.09161e+02 -1.44466e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55736e+04 -8.88924e+04 9.64870e+05 2.97462e+02 -2.49451e+02 Constr. rmsd 2.92480e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27643999 vol min/aver 0.349! load imb.: force 12.5% pme mesh/force 1.075 Step Time 27644000 55288.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40503e+03 2.43512e+04 1.78359e+04 1.69833e+02 3.40658e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59664e+04 -2.18435e+03 -2.59323e+05 6.36558e+02 -1.44736e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53794e+04 -8.93569e+04 9.65035e+05 2.96422e+02 3.56664e+01 Constr. rmsd 2.88981e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27644999 vol min/aver 0.323! load imb.: force 12.8% pme mesh/force 1.069 Step Time 27645000 55290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65475e+03 2.43086e+04 1.77582e+04 1.83326e+02 3.41740e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57978e+04 -2.04560e+03 -2.59401e+05 6.48791e+02 -1.44678e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50735e+04 -8.96042e+04 9.65115e+05 2.94785e+02 -1.43045e+02 Constr. rmsd 3.03531e-06 DD step 27645999 vol min/aver 0.343 load imb.: force 11.3% pme mesh/force 1.063 Step Time 27646000 55292.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52438e+03 2.41351e+04 1.78266e+04 1.98864e+02 3.42519e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60164e+04 -1.78700e+03 -2.59636e+05 6.30608e+02 -1.44666e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45269e+04 -9.01388e+04 9.65139e+05 2.91859e+02 -3.03705e+02 Constr. rmsd 2.95186e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27646999 vol min/aver 0.362! load imb.: force 11.9% pme mesh/force 1.076 Step Time 27647000 55294.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33639e+03 2.38689e+04 1.79780e+04 2.10716e+02 3.40753e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58721e+04 -2.55484e+03 -2.59087e+05 6.52373e+02 -1.45316e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44584e+04 -9.08578e+04 9.65183e+05 2.91493e+02 -5.39826e+01 Constr. rmsd 2.93922e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27647999 vol min/aver 0.346! load imb.: force 10.5% pme mesh/force 1.110 Step Time 27648000 55296.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44170e+03 2.46514e+04 1.79322e+04 2.01234e+02 3.49635e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58138e+04 -2.98650e+03 -2.58119e+05 6.50726e+02 -1.43918e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48826e+04 -8.90358e+04 9.65300e+05 2.93763e+02 6.27039e+02 Constr. rmsd 3.02147e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27648999 vol min/aver 0.354! load imb.: force 10.8% pme mesh/force 1.099 Step Time 27649000 55298.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42635e+03 2.39912e+04 1.78541e+04 2.33443e+02 3.53898e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59126e+04 -2.92026e+03 -2.58414e+05 6.38234e+02 -1.44739e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50570e+04 -8.96820e+04 9.65247e+05 2.94697e+02 2.84574e+02 Constr. rmsd 3.10765e-06 DD step 27649999 vol min/aver 0.358 load imb.: force 9.2% pme mesh/force 1.129 Step Time 27650000 55300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49012e+03 2.41656e+04 1.80530e+04 1.96692e+02 3.51457e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57317e+04 -3.28843e+03 -2.57628e+05 6.32853e+02 -1.44132e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53145e+04 -8.88177e+04 9.65217e+05 2.96075e+02 -3.95285e+02 Constr. rmsd 3.05372e-06 DD step 27650999 vol min/aver 0.361 load imb.: force 9.6% pme mesh/force 1.117 Step Time 27651000 55302.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46674e+03 2.42871e+04 1.78630e+04 1.88087e+02 3.44440e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58279e+04 -2.98686e+03 -2.58054e+05 6.28553e+02 -1.44335e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52801e+04 -8.90548e+04 9.65321e+05 2.95891e+02 -1.05610e+01 Constr. rmsd 2.98960e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27651999 vol min/aver 0.362! load imb.: force 9.8% pme mesh/force 1.089 Step Time 27652000 55304.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71228e+03 2.43936e+04 1.80886e+04 1.75273e+02 3.54479e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57952e+04 -2.96749e+03 -2.58983e+05 5.99433e+02 -1.44641e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50495e+04 -8.95918e+04 9.65476e+05 2.94657e+02 2.59590e+02 Constr. rmsd 3.04609e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27652999 vol min/aver 0.365! load imb.: force 9.8% pme mesh/force 1.092 Step Time 27653000 55306.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53819e+03 2.46933e+04 1.78727e+04 1.92426e+02 3.36645e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56816e+04 -2.32995e+03 -2.59195e+05 6.31276e+02 -1.44549e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51751e+04 -8.93738e+04 9.65429e+05 2.95329e+02 -1.77764e+02 Constr. rmsd 3.01259e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27653999 vol min/aver 0.366! load imb.: force 9.4% pme mesh/force 1.093 Step Time 27654000 55308.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53673e+03 2.43075e+04 1.79083e+04 1.93164e+02 3.43724e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59006e+04 -2.41678e+03 -2.59073e+05 6.29969e+02 -1.44576e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51303e+04 -8.94455e+04 9.65460e+05 2.95089e+02 -1.51784e+02 Constr. rmsd 2.98683e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27654999 vol min/aver 0.361! load imb.: force 12.8% pme mesh/force 1.092 Step Time 27655000 55310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40320e+03 2.43210e+04 1.78357e+04 1.57041e+02 3.57712e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59331e+04 -2.38044e+03 -2.59418e+05 6.67823e+02 -1.44903e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49496e+04 -8.99535e+04 9.65592e+05 2.94122e+02 3.01303e+02 Constr. rmsd 2.92629e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27655999 vol min/aver 0.358! load imb.: force 10.1% pme mesh/force 1.128 Step Time 27656000 55312.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61546e+03 2.39051e+04 1.79769e+04 1.70606e+02 3.42632e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59011e+04 -2.81686e+03 -2.58629e+05 6.31230e+02 -1.44819e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50684e+04 -8.97508e+04 9.65494e+05 2.94758e+02 -2.05161e+02 Constr. rmsd 3.06279e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27656999 vol min/aver 0.373! load imb.: force 10.3% pme mesh/force 1.083 Step Time 27657000 55314.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46451e+03 2.41843e+04 1.80266e+04 1.74666e+02 3.42783e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59177e+04 -2.52238e+03 -2.59046e+05 6.41386e+02 -1.44732e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57397e+04 -8.89919e+04 9.65552e+05 2.98351e+02 -3.98616e+02 Constr. rmsd 3.07487e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27657999 vol min/aver 0.346! load imb.: force 10.9% pme mesh/force 1.101 Step Time 27658000 55316.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39119e+03 2.44933e+04 1.79331e+04 1.95877e+02 3.42677e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59850e+04 -2.90494e+03 -2.58793e+05 6.29968e+02 -1.44642e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53965e+04 -8.92457e+04 9.65497e+05 2.96514e+02 2.68907e+02 Constr. rmsd 3.04018e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27658999 vol min/aver 0.354! load imb.: force 9.3% pme mesh/force 1.096 Step Time 27659000 55318.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25905e+03 2.43017e+04 1.79818e+04 1.55499e+02 3.38833e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57963e+04 -2.68197e+03 -2.58838e+05 6.43245e+02 -1.44994e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58048e+04 -8.91890e+04 9.65442e+05 2.98700e+02 -1.26058e+02 Constr. rmsd 3.06378e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27659999 vol min/aver 0.358! load imb.: force 11.3% pme mesh/force 1.090 Step Time 27660000 55320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50154e+03 2.41671e+04 1.79436e+04 1.96061e+02 3.36011e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57791e+04 -2.50986e+03 -2.58847e+05 5.94734e+02 -1.44814e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50357e+04 -8.97787e+04 9.65716e+05 2.94583e+02 -3.54567e+02 Constr. rmsd 2.83667e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27660999 vol min/aver 0.365! load imb.: force 12.7% pme mesh/force 1.113 Step Time 27661000 55322.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52228e+03 2.42131e+04 1.78060e+04 2.00994e+02 3.44794e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58994e+04 -2.81008e+03 -2.58693e+05 6.47884e+02 -1.44766e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51203e+04 -8.96453e+04 9.65702e+05 2.95036e+02 -2.82613e+02 Constr. rmsd 2.87521e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27661999 vol min/aver 0.357! load imb.: force 9.3% pme mesh/force 1.128 Step Time 27662000 55324.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38978e+03 2.41924e+04 1.79349e+04 1.79019e+02 3.41814e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59030e+04 -2.58853e+03 -2.58682e+05 6.50932e+02 -1.44602e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51326e+04 -8.94694e+04 9.65644e+05 2.95102e+02 3.96775e+02 Constr. rmsd 3.06652e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27662999 vol min/aver 0.351! load imb.: force 11.6% pme mesh/force 1.077 Step Time 27663000 55326.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46427e+03 2.45904e+04 1.79636e+04 1.52216e+02 3.47710e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59612e+04 -3.18639e+03 -2.57928e+05 6.41625e+02 -1.43864e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51243e+04 -8.87393e+04 9.65757e+05 2.95057e+02 9.42554e+01 Constr. rmsd 2.97858e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27663999 vol min/aver 0.343! load imb.: force 10.0% pme mesh/force 1.077 Step Time 27664000 55328.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59998e+03 2.51146e+04 1.80028e+04 1.84782e+02 3.38857e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56579e+04 -1.84789e+03 -2.59022e+05 6.39714e+02 -1.43282e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52266e+04 -8.80551e+04 9.65711e+05 2.95604e+02 1.34422e+02 Constr. rmsd 2.94021e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27664999 vol min/aver 0.329! load imb.: force 15.3% pme mesh/force 1.104 Step Time 27665000 55330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53322e+03 2.47026e+04 1.79334e+04 2.20251e+02 3.41998e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59572e+04 -2.53838e+03 -2.58965e+05 5.87270e+02 -1.44150e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53354e+04 -8.88143e+04 9.65829e+05 2.96187e+02 -2.85665e+01 Constr. rmsd 3.10019e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27665999 vol min/aver 0.344! load imb.: force 9.4% pme mesh/force 1.097 Step Time 27666000 55332.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55275e+03 2.41162e+04 1.79879e+04 1.83688e+02 3.40512e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59606e+04 -2.06272e+03 -2.59153e+05 6.19603e+02 -1.44390e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53112e+04 -8.90786e+04 9.65692e+05 2.96058e+02 -2.12130e+02 Constr. rmsd 2.98622e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27666999 vol min/aver 0.346! load imb.: force 10.9% pme mesh/force 1.076 Step Time 27667000 55334.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57992e+03 2.43192e+04 1.77106e+04 2.24045e+02 3.35825e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59964e+04 -2.30151e+03 -2.58749e+05 6.24709e+02 -1.44237e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56166e+04 -8.86208e+04 9.65694e+05 2.97692e+02 -3.96747e+02 Constr. rmsd 3.12073e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27667999 vol min/aver 0.341! load imb.: force 12.5% pme mesh/force 1.122 Step Time 27668000 55336.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46981e+03 2.43852e+04 1.78769e+04 2.05535e+02 3.39199e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61252e+04 -2.22676e+03 -2.58971e+05 6.39200e+02 -1.44104e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48525e+04 -8.92518e+04 9.65763e+05 2.93602e+02 1.95374e+02 Constr. rmsd 3.10134e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27668999 vol min/aver 0.367! load imb.: force 11.9% pme mesh/force 1.118 Step Time 27669000 55338.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40806e+03 2.42700e+04 1.77943e+04 1.90429e+02 3.45996e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60365e+04 -1.66839e+03 -2.60182e+05 6.33457e+02 -1.45058e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47952e+04 -9.02626e+04 9.65862e+05 2.93295e+02 -3.52161e+01 Constr. rmsd 2.90556e-06 DD step 27669999 vol min/aver 0.359 load imb.: force 8.2% pme mesh/force 1.115 Step Time 27670000 55340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45477e+03 2.39881e+04 1.79549e+04 1.40312e+02 3.52516e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60302e+04 -2.39767e+03 -2.60129e+05 6.07506e+02 -1.45825e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50106e+04 -9.08148e+04 9.65916e+05 2.94448e+02 -2.51295e+02 Constr. rmsd 2.94423e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27670999 vol min/aver 0.366! load imb.: force 11.2% pme mesh/force 1.085 Step Time 27671000 55342.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43372e+03 2.40138e+04 1.79304e+04 1.74351e+02 3.53753e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63811e+04 -2.59542e+03 -2.59553e+05 6.39237e+02 -1.45038e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48883e+04 -9.01502e+04 9.66079e+05 2.93794e+02 3.69876e+01 Constr. rmsd 2.91752e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27671999 vol min/aver 0.359! load imb.: force 9.3% pme mesh/force 1.087 Step Time 27672000 55344.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70823e+03 2.42333e+04 1.78861e+04 1.56885e+02 3.35589e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61446e+04 -2.52910e+03 -2.59118e+05 6.08931e+02 -1.44553e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60283e+04 -8.85249e+04 9.66133e+05 2.99896e+02 -2.76232e+02 Constr. rmsd 3.13825e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27672999 vol min/aver 0.351! load imb.: force 10.8% pme mesh/force 1.091 Step Time 27673000 55346.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55570e+03 2.42799e+04 1.78753e+04 1.59988e+02 3.39001e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61304e+04 -2.33129e+03 -2.60110e+05 6.70867e+02 -1.45379e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55954e+04 -8.97838e+04 9.66224e+05 2.97579e+02 6.61867e+01 Constr. rmsd 3.02493e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27673999 vol min/aver 0.359! load imb.: force 8.3% pme mesh/force 1.083 Step Time 27674000 55348.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35805e+03 2.47337e+04 1.79515e+04 1.70984e+02 3.45773e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59626e+04 -3.02046e+03 -2.58907e+05 6.23758e+02 -1.44669e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55609e+04 -8.91084e+04 9.66167e+05 2.97394e+02 2.55887e+02 Constr. rmsd 2.99800e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27674999 vol min/aver 0.360! load imb.: force 11.1% pme mesh/force 1.072 Step Time 27675000 55350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58165e+03 2.44453e+04 1.78768e+04 1.74040e+02 3.48511e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61478e+04 -2.11525e+03 -2.59982e+05 6.25130e+02 -1.44761e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54857e+04 -8.92754e+04 9.66212e+05 2.96991e+02 1.95229e+01 Constr. rmsd 2.96849e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27675999 vol min/aver 0.324! load imb.: force 7.3% pme mesh/force 1.082 Step Time 27676000 55352.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51669e+03 2.46378e+04 1.79492e+04 1.89285e+02 3.39601e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61676e+04 -2.73798e+03 -2.58610e+05 6.75576e+02 -1.43815e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48347e+04 -8.89807e+04 9.66202e+05 2.93507e+02 5.25368e+01 Constr. rmsd 3.08897e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27676999 vol min/aver 0.306! load imb.: force 10.0% pme mesh/force 1.079 Step Time 27677000 55354.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64613e+03 2.45271e+04 1.79052e+04 1.57433e+02 3.47645e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60611e+04 -2.61656e+03 -2.59680e+05 6.37878e+02 -1.44886e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48456e+04 -9.00401e+04 9.66394e+05 2.93565e+02 -1.03948e+02 Constr. rmsd 2.93479e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27677999 vol min/aver 0.319! load imb.: force 11.7% pme mesh/force 1.071 Step Time 27678000 55356.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45027e+03 2.46230e+04 1.81332e+04 2.04729e+02 3.46462e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58401e+04 -2.72224e+03 -2.59508e+05 6.28102e+02 -1.44886e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47097e+04 -9.01765e+04 9.66330e+05 2.92838e+02 -1.05917e+02 Constr. rmsd 3.00574e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27678999 vol min/aver 0.327! load imb.: force 9.7% pme mesh/force 1.099 Step Time 27679000 55358.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45535e+03 2.42483e+04 1.80111e+04 1.85137e+02 3.42011e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58995e+04 -2.38956e+03 -2.59574e+05 6.17910e+02 -1.45126e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54569e+04 -8.96696e+04 9.66335e+05 2.96837e+02 -1.84392e+02 Constr. rmsd 2.97755e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27679999 vol min/aver 0.337! load imb.: force 12.5% pme mesh/force 1.068 Step Time 27680000 55360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31340e+03 2.43857e+04 1.78412e+04 2.09489e+02 3.30571e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58948e+04 -2.13802e+03 -2.59361e+05 6.89571e+02 -1.44860e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51982e+04 -8.96615e+04 9.66355e+05 2.95452e+02 2.67596e+02 Constr. rmsd 2.89276e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27680999 vol min/aver 0.315! load imb.: force 11.1% pme mesh/force 1.084 Step Time 27681000 55362.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39461e+03 2.48999e+04 1.78908e+04 2.07789e+02 3.49993e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59320e+04 -2.55617e+03 -2.58500e+05 6.23508e+02 -1.43608e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57277e+04 -8.78801e+04 9.66411e+05 2.98287e+02 2.43689e+02 Constr. rmsd 3.08366e-06 DD step 27681999 vol min/aver 0.313 load imb.: force 10.7% pme mesh/force 1.054 Step Time 27682000 55364.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54766e+03 2.47534e+04 1.79851e+04 1.49699e+02 3.43733e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59336e+04 -2.84700e+03 -2.58471e+05 6.51195e+02 -1.43860e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52780e+04 -8.85819e+04 9.66354e+05 2.95880e+02 5.16683e+01 Constr. rmsd 3.01465e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27682999 vol min/aver 0.339! load imb.: force 11.9% pme mesh/force 1.055 Step Time 27683000 55366.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55775e+03 2.47400e+04 1.80371e+04 1.65053e+02 3.43587e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60476e+04 -1.92483e+03 -2.59231e+05 5.81684e+02 -1.43591e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56747e+04 -8.79161e+04 9.66401e+05 2.98003e+02 2.13686e+02 Constr. rmsd 3.06104e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27683999 vol min/aver 0.327! load imb.: force 9.9% pme mesh/force 1.042 Step Time 27684000 55368.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39234e+03 2.45383e+04 1.80372e+04 1.69940e+02 3.52683e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62860e+04 -2.58964e+03 -2.58858e+05 5.98271e+02 -1.43899e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53072e+04 -8.85917e+04 9.66472e+05 2.96036e+02 -1.67273e+02 Constr. rmsd 3.11692e-06 DD step 27684999 vol min/aver 0.318 load imb.: force 12.0% pme mesh/force 1.060 Step Time 27685000 55370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55185e+03 2.43381e+04 1.78801e+04 1.93401e+02 3.46157e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61126e+04 -2.67474e+03 -2.58703e+05 5.79042e+02 -1.44261e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53331e+04 -8.89277e+04 9.66437e+05 2.96175e+02 -6.64453e+01 Constr. rmsd 3.02513e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27685999 vol min/aver 0.305! load imb.: force 13.1% pme mesh/force 1.059 Step Time 27686000 55372.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33787e+03 2.42668e+04 1.78661e+04 1.80351e+02 3.47478e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63843e+04 -2.28152e+03 -2.59421e+05 6.15655e+02 -1.44576e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55363e+04 -8.90401e+04 9.66500e+05 2.97262e+02 1.32988e+02 Constr. rmsd 3.16927e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27686999 vol min/aver 0.310! load imb.: force 14.3% pme mesh/force 1.074 Step Time 27687000 55374.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31640e+03 2.41724e+04 1.78496e+04 1.71800e+02 3.40416e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63724e+04 -2.72640e+03 -2.58704e+05 6.24225e+02 -1.44519e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54838e+04 -8.90356e+04 9.66455e+05 2.96981e+02 1.91732e+02 Constr. rmsd 3.01139e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27687999 vol min/aver 0.340! load imb.: force 8.7% pme mesh/force 1.076 Step Time 27688000 55376.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43904e+03 2.43642e+04 1.78790e+04 2.25832e+02 3.42482e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62052e+04 -2.52245e+03 -2.59038e+05 6.65269e+02 -1.44357e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58222e+04 -8.85348e+04 9.66616e+05 2.98793e+02 1.90747e+01 Constr. rmsd 3.06349e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27688999 vol min/aver 0.346! load imb.: force 13.5% pme mesh/force 1.058 Step Time 27689000 55378.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59446e+03 2.40514e+04 1.79270e+04 1.50136e+02 3.36198e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61026e+04 -3.24561e+03 -2.57569e+05 6.09127e+02 -1.44018e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51314e+04 -8.88868e+04 9.66622e+05 2.95095e+02 -3.90091e+02 Constr. rmsd 3.04835e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27689999 vol min/aver 0.350! load imb.: force 10.5% pme mesh/force 1.112 Step Time 27690000 55380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48851e+03 2.43164e+04 1.78753e+04 1.84052e+02 3.52706e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62581e+04 -2.10661e+03 -2.59865e+05 5.82904e+02 -1.44739e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52046e+04 -8.95348e+04 9.66756e+05 2.95487e+02 1.21863e+02 Constr. rmsd 2.87051e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27690999 vol min/aver 0.344! load imb.: force 7.9% pme mesh/force 1.100 Step Time 27691000 55382.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42099e+03 2.42898e+04 1.78036e+04 1.76568e+02 3.36165e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62356e+04 -2.45988e+03 -2.58536e+05 6.37928e+02 -1.44070e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50409e+04 -8.90289e+04 9.66670e+05 2.94610e+02 -8.02971e+01 Constr. rmsd 2.92652e-06 DD step 27691999 vol min/aver 0.343 load imb.: force 11.0% pme mesh/force 1.105 Step Time 27692000 55384.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63053e+03 2.44972e+04 1.78192e+04 1.81731e+02 3.34143e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61380e+04 -3.29649e+03 -2.57183e+05 6.12135e+02 -1.43260e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54036e+04 -8.78561e+04 9.66590e+05 2.96552e+02 -5.14933e+02 Constr. rmsd 2.95280e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27692999 vol min/aver 0.343! load imb.: force 11.4% pme mesh/force 1.078 Step Time 27693000 55386.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48585e+03 2.45154e+04 1.78725e+04 1.77986e+02 3.45399e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60972e+04 -2.30525e+03 -2.58839e+05 6.15039e+02 -1.43927e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54758e+04 -8.84508e+04 9.66657e+05 2.96939e+02 -2.31827e+02 Constr. rmsd 3.00771e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27693999 vol min/aver 0.341! load imb.: force 10.9% pme mesh/force 1.104 Step Time 27694000 55388.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45657e+03 2.41978e+04 1.80282e+04 2.13924e+02 3.53011e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59892e+04 -2.76579e+03 -2.57928e+05 6.92541e+02 -1.43585e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50937e+04 -8.84917e+04 9.66758e+05 2.94893e+02 1.77605e+02 Constr. rmsd 2.94699e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27694999 vol min/aver 0.334! load imb.: force 9.2% pme mesh/force 1.141 Step Time 27695000 55390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43285e+03 2.43096e+04 1.79766e+04 1.98727e+02 3.36069e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59251e+04 -2.40206e+03 -2.59251e+05 6.14195e+02 -1.44836e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50513e+04 -8.97843e+04 9.66815e+05 2.94666e+02 3.35655e+01 Constr. rmsd 2.88582e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27695999 vol min/aver 0.319! load imb.: force 13.8% pme mesh/force 1.110 Step Time 27696000 55392.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45069e+03 2.44936e+04 1.79377e+04 1.94338e+02 3.44340e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58662e+04 -2.27776e+03 -2.58665e+05 6.59180e+02 -1.43898e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52555e+04 -8.86424e+04 9.66823e+05 2.95759e+02 -2.85207e+01 Constr. rmsd 3.14685e-06 DD step 27696999 vol min/aver 0.312 load imb.: force 10.2% pme mesh/force 1.131 Step Time 27697000 55394.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45427e+03 2.43426e+04 1.80044e+04 2.27838e+02 3.39295e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61388e+04 -2.95564e+03 -2.59073e+05 6.05703e+02 -1.44862e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57605e+04 -8.91019e+04 9.66841e+05 2.98462e+02 -4.79150e+02 Constr. rmsd 3.02488e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27697999 vol min/aver 0.319! load imb.: force 12.3% pme mesh/force 1.077 Step Time 27698000 55396.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43860e+03 2.42540e+04 1.80274e+04 1.73368e+02 3.46205e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61873e+04 -1.49460e+03 -2.60396e+05 5.96589e+02 -1.44751e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58288e+04 -8.89222e+04 9.66800e+05 2.98828e+02 1.80902e+02 Constr. rmsd 3.05375e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27698999 vol min/aver 0.314! load imb.: force 13.0% pme mesh/force 1.130 Step Time 27699000 55398.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60021e+03 2.46999e+04 1.79130e+04 2.04914e+02 3.42136e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58822e+04 -1.92660e+03 -2.58994e+05 6.13525e+02 -1.43586e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57597e+04 -8.78259e+04 9.66980e+05 2.98458e+02 -2.29172e+02 Constr. rmsd 3.05631e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27699999 vol min/aver 0.316! load imb.: force 10.6% pme mesh/force 1.076 Step Time 27700000 55400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45045e+03 2.47036e+04 1.78791e+04 2.11750e+02 3.45650e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59474e+04 -2.91907e+03 -2.57596e+05 5.62465e+02 -1.43304e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55523e+04 -8.77515e+04 9.66955e+05 2.97348e+02 -1.13443e+02 Constr. rmsd 3.08719e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27700999 vol min/aver 0.330! load imb.: force 10.8% pme mesh/force 1.084 Step Time 27701000 55402.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65836e+03 2.45106e+04 1.78338e+04 1.78023e+02 3.44969e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59456e+04 -3.18872e+03 -2.57818e+05 6.26980e+02 -1.43804e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59912e+04 -8.78127e+04 9.66995e+05 2.99697e+02 -2.38046e+02 Constr. rmsd 3.12062e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27701999 vol min/aver 0.353! load imb.: force 10.8% pme mesh/force 1.109 Step Time 27702000 55404.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50338e+03 2.47685e+04 1.78727e+04 1.73524e+02 3.40351e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59206e+04 -2.60600e+03 -2.58467e+05 6.40891e+02 -1.43790e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55333e+04 -8.82569e+04 9.67288e+05 2.97246e+02 -3.78780e+01 Constr. rmsd 3.10228e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27702999 vol min/aver 0.342! load imb.: force 10.0% pme mesh/force 1.063 Step Time 27703000 55406.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53016e+03 2.40655e+04 1.77256e+04 1.80089e+02 3.37539e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59943e+04 -2.95021e+03 -2.58349e+05 6.57079e+02 -1.44771e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56617e+04 -8.91097e+04 9.67238e+05 2.97933e+02 4.08887e+01 Constr. rmsd 3.06077e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27703999 vol min/aver 0.347! load imb.: force 10.8% pme mesh/force 1.117 Step Time 27704000 55408.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68485e+03 2.44361e+04 1.78631e+04 1.83861e+02 3.40641e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61466e+04 -2.39402e+03 -2.58796e+05 6.22042e+02 -1.43847e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51899e+04 -8.86572e+04 9.67404e+05 2.95408e+02 -3.54416e+02 Constr. rmsd 2.92368e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27704999 vol min/aver 0.354! load imb.: force 16.1% pme mesh/force 1.031 Step Time 27705000 55410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46660e+03 2.44418e+04 1.78054e+04 1.86219e+02 3.49811e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61430e+04 -2.82832e+03 -2.58998e+05 6.62912e+02 -1.44622e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54269e+04 -8.91952e+04 9.67507e+05 2.96677e+02 8.22220e+00 Constr. rmsd 2.90512e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27705999 vol min/aver 0.326! load imb.: force 7.2% pme mesh/force 1.148 Step Time 27706000 55412.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45708e+03 2.43667e+04 1.77907e+04 2.09942e+02 3.38808e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59578e+04 -2.20412e+03 -2.59706e+05 6.09873e+02 -1.45130e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53488e+04 -8.97815e+04 9.67356e+05 2.96258e+02 2.37136e+02 Constr. rmsd 2.99379e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27706999 vol min/aver 0.310! load imb.: force 11.5% pme mesh/force 1.080 Step Time 27707000 55414.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37863e+03 2.45033e+04 1.78368e+04 1.63088e+02 3.43597e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59104e+04 -1.96512e+03 -2.60086e+05 6.68552e+02 -1.45154e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55203e+04 -8.96337e+04 9.67557e+05 2.97177e+02 4.12071e+02 Constr. rmsd 3.00632e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27707999 vol min/aver 0.332! load imb.: force 10.4% pme mesh/force 1.097 Step Time 27708000 55416.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57979e+03 2.43910e+04 1.78581e+04 1.83755e+02 3.42427e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61210e+04 -2.61272e+03 -2.59547e+05 6.53744e+02 -1.44948e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52204e+04 -8.97274e+04 9.67411e+05 2.95571e+02 2.27983e+02 Constr. rmsd 3.05469e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27708999 vol min/aver 0.341! load imb.: force 11.1% pme mesh/force 1.098 Step Time 27709000 55418.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56575e+03 2.42892e+04 1.79374e+04 1.98564e+02 3.44353e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61006e+04 -2.28870e+03 -2.59089e+05 6.08074e+02 -1.44234e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54532e+04 -8.87810e+04 9.67467e+05 2.96818e+02 6.13263e+02 Constr. rmsd 3.04969e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27709999 vol min/aver 0.345! load imb.: force 9.5% pme mesh/force 1.125 Step Time 27710000 55420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45716e+03 2.47514e+04 1.77726e+04 2.18494e+02 3.54694e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62138e+04 -2.20229e+03 -2.59108e+05 6.66619e+02 -1.43683e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59288e+04 -8.77541e+04 9.67414e+05 2.99363e+02 2.76152e+02 Constr. rmsd 3.00076e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27710999 vol min/aver 0.337! load imb.: force 11.5% pme mesh/force 1.078 Step Time 27711000 55422.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52358e+03 2.45247e+04 1.78832e+04 1.60448e+02 3.49168e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61249e+04 -2.18452e+03 -2.59217e+05 6.48062e+02 -1.44045e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52270e+04 -8.88176e+04 9.67372e+05 2.95607e+02 2.21828e+01 Constr. rmsd 2.94099e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27711999 vol min/aver 0.343! load imb.: force 11.1% pme mesh/force 1.121 Step Time 27712000 55424.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42738e+03 2.41851e+04 1.78463e+04 1.75177e+02 3.38084e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61765e+04 -2.48856e+03 -2.59113e+05 6.62199e+02 -1.44748e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49937e+04 -8.97545e+04 9.67428e+05 2.94358e+02 -3.78250e+02 Constr. rmsd 3.05893e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27712999 vol min/aver 0.361! load imb.: force 15.4% pme mesh/force 1.054 Step Time 27713000 55426.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27875e+03 2.39639e+04 1.79573e+04 1.54438e+02 3.56596e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63446e+04 -2.46289e+03 -2.59450e+05 5.88532e+02 -1.45059e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50049e+04 -9.00545e+04 9.67521e+05 2.94418e+02 2.05323e+02 Constr. rmsd 2.91241e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27713999 vol min/aver 0.349! load imb.: force 11.3% pme mesh/force 1.098 Step Time 27714000 55428.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33444e+03 2.40998e+04 1.77575e+04 1.96372e+02 3.46623e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61847e+04 -2.09038e+03 -2.59638e+05 6.26564e+02 -1.45063e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49007e+04 -9.01625e+04 9.67656e+05 2.93860e+02 1.90259e+02 Constr. rmsd 2.84980e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27714999 vol min/aver 0.352! load imb.: force 12.4% pme mesh/force 1.110 Step Time 27715000 55430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41088e+03 2.42328e+04 1.76798e+04 2.05878e+02 3.47449e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63410e+04 -2.61028e+03 -2.59383e+05 5.90378e+02 -1.45058e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47433e+04 -9.03150e+04 9.67729e+05 2.93018e+02 2.80936e+01 Constr. rmsd 2.94955e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27715999 vol min/aver 0.348! load imb.: force 10.0% pme mesh/force 1.076 Step Time 27716000 55432.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44696e+03 2.42691e+04 1.78520e+04 1.91803e+02 3.42676e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62750e+04 -2.67401e+03 -2.58860e+05 6.40127e+02 -1.44432e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48740e+04 -8.95580e+04 9.67741e+05 2.93717e+02 -3.13228e+02 Constr. rmsd 2.91222e-06 DD step 27716999 vol min/aver 0.368 load imb.: force 10.2% pme mesh/force 1.082 Step Time 27717000 55434.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41363e+03 2.41429e+04 1.75594e+04 1.71410e+02 3.33586e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63107e+04 -2.68123e+03 -2.59395e+05 6.45675e+02 -1.45497e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44181e+04 -9.10786e+04 9.67866e+05 2.91277e+02 -5.65934e+02 Constr. rmsd 2.96645e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27717999 vol min/aver 0.353! load imb.: force 10.4% pme mesh/force 1.107 Step Time 27718000 55436.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48615e+03 2.39864e+04 1.76306e+04 1.70169e+02 3.42965e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62309e+04 -2.09742e+03 -2.60218e+05 5.94762e+02 -1.45787e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45358e+04 -9.12507e+04 9.67889e+05 2.91907e+02 4.93500e+02 Constr. rmsd 2.94504e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27718999 vol min/aver 0.354! load imb.: force 10.2% pme mesh/force 1.087 Step Time 27719000 55438.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50860e+03 2.36657e+04 1.77479e+04 1.65813e+02 3.37892e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61740e+04 -2.01693e+03 -2.60151e+05 6.67606e+02 -1.45860e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47832e+04 -9.10764e+04 9.67907e+05 2.93231e+02 -2.43297e+02 Constr. rmsd 2.98882e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27719999 vol min/aver 0.347! load imb.: force 10.4% pme mesh/force 1.086 Step Time 27720000 55440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26242e+03 2.41906e+04 1.76064e+04 1.68301e+02 3.47587e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62456e+04 -1.75269e+03 -2.60329e+05 6.31887e+02 -1.45500e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48138e+04 -9.06866e+04 9.68056e+05 2.93395e+02 4.64252e+02 Constr. rmsd 2.98198e-06 DD step 27720999 vol min/aver 0.330 load imb.: force 15.9% pme mesh/force 1.011 Step Time 27721000 55442.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40153e+03 2.42838e+04 1.77625e+04 1.90755e+02 3.41558e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60899e+04 -2.14615e+03 -2.59773e+05 5.99336e+02 -1.45176e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56271e+04 -8.95486e+04 9.68037e+05 2.97748e+02 6.37747e+01 Constr. rmsd 2.99662e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27721999 vol min/aver 0.352! load imb.: force 12.8% pme mesh/force 1.109 Step Time 27722000 55444.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65925e+03 2.44656e+04 1.78039e+04 1.83204e+02 3.33127e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61852e+04 -2.63236e+03 -2.58411e+05 6.03798e+02 -1.43811e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50709e+04 -8.87402e+04 9.68144e+05 2.94771e+02 -2.85806e+02 Constr. rmsd 3.15580e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27722999 vol min/aver 0.350! load imb.: force 12.3% pme mesh/force 1.106 Step Time 27723000 55446.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52304e+03 2.39113e+04 1.78038e+04 2.07828e+02 3.42725e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62356e+04 -2.69508e+03 -2.58771e+05 6.22802e+02 -1.44734e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51638e+04 -8.95704e+04 9.68050e+05 2.95268e+02 3.71997e+02 Constr. rmsd 2.99550e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27723999 vol min/aver 0.347! load imb.: force 9.1% pme mesh/force 1.106 Step Time 27724000 55448.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46131e+03 2.41200e+04 1.76754e+04 1.49926e+02 3.48520e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60610e+04 -1.76313e+03 -2.60151e+05 6.37378e+02 -1.45324e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53078e+04 -9.00165e+04 9.68148e+05 2.96039e+02 3.64263e+02 Constr. rmsd 2.90377e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27724999 vol min/aver 0.361! load imb.: force 10.0% pme mesh/force 1.086 Step Time 27725000 55450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38708e+03 2.43128e+04 1.76710e+04 1.95789e+02 3.51326e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61215e+04 -1.89503e+03 -2.59928e+05 5.92201e+02 -1.45029e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55924e+04 -8.94365e+04 9.68012e+05 2.97563e+02 3.81064e+02 Constr. rmsd 2.96345e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27725999 vol min/aver 0.330! load imb.: force 12.1% pme mesh/force 1.103 Step Time 27726000 55452.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65707e+03 2.44558e+04 1.78568e+04 1.75560e+02 3.39287e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59617e+04 -2.02369e+03 -2.59211e+05 6.35311e+02 -1.44100e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50324e+04 -8.90674e+04 9.68000e+05 2.94565e+02 -5.04807e+01 Constr. rmsd 2.94452e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27726999 vol min/aver 0.325! load imb.: force 10.9% pme mesh/force 1.102 Step Time 27727000 55454.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47847e+03 2.42389e+04 1.76491e+04 1.76119e+02 3.47062e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62810e+04 -2.49519e+03 -2.58812e+05 6.41958e+02 -1.44371e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55422e+04 -8.88286e+04 9.68113e+05 2.97294e+02 1.30026e+01 Constr. rmsd 3.10325e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27727999 vol min/aver 0.317! load imb.: force 10.1% pme mesh/force 1.099 Step Time 27728000 55456.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42604e+03 2.46782e+04 1.76819e+04 1.74165e+02 3.50914e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61195e+04 -2.02057e+03 -2.60013e+05 6.17276e+02 -1.44827e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52984e+04 -8.95290e+04 9.68188e+05 2.95989e+02 4.85543e+02 Constr. rmsd 2.85896e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27728999 vol min/aver 0.317! load imb.: force 8.6% pme mesh/force 1.090 Step Time 27729000 55458.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52423e+03 2.43744e+04 1.77280e+04 1.77091e+02 3.46076e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58464e+04 -2.32571e+03 -2.59116e+05 6.23378e+02 -1.44707e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52699e+04 -8.94372e+04 9.68278e+05 2.95836e+02 4.33898e+00 Constr. rmsd 2.99014e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27729999 vol min/aver 0.318! load imb.: force 9.8% pme mesh/force 1.084 Step Time 27730000 55460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39542e+03 2.39262e+04 1.79662e+04 1.89811e+02 3.44955e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59391e+04 -1.53434e+03 -2.60041e+05 6.16815e+02 -1.45092e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47151e+04 -9.03770e+04 9.68267e+05 2.92867e+02 5.40390e+02 Constr. rmsd 2.95313e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27730999 vol min/aver 0.308! load imb.: force 8.6% pme mesh/force 1.104 Step Time 27731000 55462.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51161e+03 2.46466e+04 1.77120e+04 1.77108e+02 3.47994e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58744e+04 -2.91686e+03 -2.58155e+05 6.06920e+02 -1.44063e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50607e+04 -8.90027e+04 9.68303e+05 2.94716e+02 -1.44950e+02 Constr. rmsd 2.91343e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27731999 vol min/aver 0.313! load imb.: force 10.3% pme mesh/force 1.094 Step Time 27732000 55464.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33777e+03 2.46648e+04 1.78573e+04 1.82997e+02 3.41284e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58111e+04 -2.27709e+03 -2.59175e+05 6.43971e+02 -1.44542e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54221e+04 -8.91196e+04 9.68364e+05 2.96651e+02 1.19459e+02 Constr. rmsd 3.00153e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27732999 vol min/aver 0.305! load imb.: force 11.7% pme mesh/force 1.065 Step Time 27733000 55466.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56258e+03 2.46519e+04 1.77297e+04 2.24659e+02 3.46651e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60130e+04 -2.18208e+03 -2.59138e+05 5.92588e+02 -1.44080e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54452e+04 -8.86343e+04 9.68479e+05 2.96775e+02 2.95737e+02 Constr. rmsd 3.01122e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27733999 vol min/aver 0.322! load imb.: force 12.9% pme mesh/force 1.092 Step Time 27734000 55468.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50895e+03 2.47824e+04 1.80810e+04 2.13680e+02 3.45787e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57620e+04 -2.69814e+03 -2.57771e+05 6.38496e+02 -1.43025e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52329e+04 -8.77923e+04 9.68389e+05 2.95638e+02 4.46413e+01 Constr. rmsd 3.05261e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27734999 vol min/aver 0.332! load imb.: force 10.0% pme mesh/force 1.116 Step Time 27735000 55470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52269e+03 2.46465e+04 1.79474e+04 2.34449e+02 3.38600e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58080e+04 -1.83598e+03 -2.58809e+05 6.43246e+02 -1.43457e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54705e+04 -8.79863e+04 9.68346e+05 2.96910e+02 -1.55612e+01 Constr. rmsd 3.04450e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27735999 vol min/aver 0.350! load imb.: force 11.3% pme mesh/force 1.076 Step Time 27736000 55472.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37527e+03 2.42378e+04 1.77511e+04 2.13008e+02 3.39316e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58676e+04 -2.44381e+03 -2.57913e+05 6.06293e+02 -1.43913e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50421e+04 -8.88705e+04 9.68532e+05 2.94617e+02 7.57543e+01 Constr. rmsd 3.07641e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27736999 vol min/aver 0.356! load imb.: force 10.0% pme mesh/force 1.067 Step Time 27737000 55474.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55186e+03 2.42067e+04 1.78354e+04 2.05957e+02 3.39068e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58687e+04 -2.33654e+03 -2.58658e+05 6.15210e+02 -1.44320e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55056e+04 -8.88141e+04 9.68452e+05 2.97098e+02 -4.34213e+02 Constr. rmsd 2.99658e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27737999 vol min/aver 0.344! load imb.: force 11.0% pme mesh/force 1.095 Step Time 27738000 55476.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49812e+03 2.43195e+04 1.78308e+04 1.86671e+02 3.47828e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58424e+04 -2.75582e+03 -2.58504e+05 6.16963e+02 -1.44487e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55585e+04 -8.89289e+04 9.68613e+05 2.97381e+02 1.76208e+02 Constr. rmsd 2.97688e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27738999 vol min/aver 0.362! load imb.: force 12.0% pme mesh/force 1.087 Step Time 27739000 55478.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57646e+03 2.45736e+04 1.76808e+04 1.83751e+02 3.35406e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55125e+04 -2.63351e+03 -2.58847e+05 6.25729e+02 -1.44973e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50868e+04 -8.98866e+04 9.68758e+05 2.94856e+02 -2.83095e+02 Constr. rmsd 2.95913e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27739999 vol min/aver 0.345! load imb.: force 9.9% pme mesh/force 1.070 Step Time 27740000 55480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39915e+03 2.41597e+04 1.78807e+04 1.76057e+02 3.52345e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58398e+04 -2.54350e+03 -2.59196e+05 6.16661e+02 -1.45144e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56229e+04 -8.95215e+04 9.68834e+05 2.97726e+02 2.61528e+02 Constr. rmsd 2.88301e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27740999 vol min/aver 0.350! load imb.: force 10.8% pme mesh/force 1.112 Step Time 27741000 55482.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42140e+03 2.43805e+04 1.80467e+04 2.10142e+02 3.46822e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55819e+04 -2.41977e+03 -2.58037e+05 6.49811e+02 -1.43698e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57441e+04 -8.79538e+04 9.68873e+05 2.98374e+02 5.52361e+02 Constr. rmsd 3.10230e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27741999 vol min/aver 0.372! load imb.: force 11.6% pme mesh/force 1.049 Step Time 27742000 55484.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40389e+03 2.42095e+04 1.80950e+04 2.00163e+02 3.48632e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57904e+04 -2.58298e+03 -2.58275e+05 6.03926e+02 -1.44069e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56698e+04 -8.83992e+04 9.68843e+05 2.97976e+02 4.85250e+02 Constr. rmsd 2.97450e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27742999 vol min/aver 0.371! load imb.: force 9.0% pme mesh/force 1.108 Step Time 27743000 55486.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39606e+03 2.47080e+04 1.80146e+04 1.97464e+02 3.42287e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57814e+04 -2.34301e+03 -2.58338e+05 6.17785e+02 -1.43543e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55692e+04 -8.79737e+04 9.68781e+05 2.97439e+02 -2.41974e+02 Constr. rmsd 3.02953e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27743999 vol min/aver 0.366! load imb.: force 9.8% pme mesh/force 1.056 Step Time 27744000 55488.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31413e+03 2.43506e+04 1.81083e+04 1.66765e+02 3.44363e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58824e+04 -2.56467e+03 -2.58149e+05 6.52794e+02 -1.43796e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58209e+04 -8.79747e+04 9.68816e+05 2.98785e+02 4.32076e+02 Constr. rmsd 2.98469e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27744999 vol min/aver 0.373! load imb.: force 10.6% pme mesh/force 1.077 Step Time 27745000 55490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54597e+03 2.42136e+04 1.79101e+04 2.13773e+02 3.42252e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59377e+04 -2.58623e+03 -2.59148e+05 5.89606e+02 -1.44901e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52638e+04 -8.96368e+04 9.68993e+05 2.95804e+02 1.53715e+02 Constr. rmsd 3.10702e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27745999 vol min/aver 0.376! load imb.: force 9.4% pme mesh/force 1.058 Step Time 27746000 55492.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42338e+03 2.43360e+04 1.80507e+04 1.67719e+02 3.37210e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58245e+04 -2.67322e+03 -2.58446e+05 6.56153e+02 -1.44289e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51651e+04 -8.91237e+04 9.68918e+05 2.95275e+02 4.74620e+02 Constr. rmsd 2.90984e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27746999 vol min/aver 0.376! load imb.: force 10.0% pme mesh/force 1.106 Step Time 27747000 55494.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58031e+03 2.43412e+04 1.78470e+04 1.94680e+02 3.48914e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60276e+04 -2.10980e+03 -2.58985e+05 6.32182e+02 -1.43982e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53719e+04 -8.86104e+04 9.68994e+05 2.96382e+02 2.97232e+02 Constr. rmsd 2.88606e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27747999 vol min/aver 0.367! load imb.: force 9.8% pme mesh/force 1.077 Step Time 27748000 55496.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58042e+03 2.45995e+04 1.78700e+04 2.05376e+02 3.40127e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59183e+04 -2.35854e+03 -2.58226e+05 6.08777e+02 -1.43401e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58519e+04 -8.75494e+04 9.68903e+05 2.98951e+02 4.05235e+02 Constr. rmsd 2.89443e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27748999 vol min/aver 0.362! load imb.: force 11.8% pme mesh/force 1.079 Step Time 27749000 55498.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50982e+03 2.48034e+04 1.78447e+04 2.07965e+02 3.41993e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57762e+04 -2.50885e+03 -2.57719e+05 6.08798e+02 -1.43057e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61662e+04 -8.68912e+04 9.68768e+05 3.00634e+02 2.99009e+01 Constr. rmsd 3.12870e-06 DD step 27749999 vol min/aver 0.362 load imb.: force 8.4% pme mesh/force 1.118 Step Time 27750000 55500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63199e+03 2.43582e+04 1.79341e+04 1.98267e+02 3.47455e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57813e+04 -2.09443e+03 -2.58596e+05 6.32449e+02 -1.43680e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54371e+04 -8.82427e+04 9.68850e+05 2.96731e+02 1.49706e+02 Constr. rmsd 3.04880e-06 DD step 27750999 vol min/aver 0.349 load imb.: force 8.5% pme mesh/force 1.095 Step Time 27751000 55502.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47884e+03 2.41459e+04 1.78195e+04 1.63737e+02 3.45471e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56814e+04 -2.30357e+03 -2.58810e+05 6.23630e+02 -1.44746e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57402e+04 -8.90055e+04 9.68874e+05 2.98353e+02 1.55832e+02 Constr. rmsd 2.94571e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27751999 vol min/aver 0.364! load imb.: force 10.1% pme mesh/force 1.109 Step Time 27752000 55504.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65740e+03 2.42398e+04 1.79168e+04 1.83080e+02 3.46745e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55827e+04 -2.12371e+03 -2.58474e+05 6.22144e+02 -1.43928e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50048e+04 -8.89233e+04 9.69012e+05 2.94418e+02 -2.79706e+02 Constr. rmsd 2.97169e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27752999 vol min/aver 0.351! load imb.: force 9.5% pme mesh/force 1.108 Step Time 27753000 55506.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41319e+03 2.42365e+04 1.81066e+04 1.94099e+02 3.43131e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55379e+04 -2.99992e+03 -2.57607e+05 6.66810e+02 -1.44020e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55909e+04 -8.84295e+04 9.69077e+05 2.97555e+02 -1.41649e+02 Constr. rmsd 3.05004e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27753999 vol min/aver 0.359! load imb.: force 11.5% pme mesh/force 1.072 Step Time 27754000 55508.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50179e+03 2.46322e+04 1.77894e+04 1.76270e+02 3.46647e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56530e+04 -3.00821e+03 -2.57470e+05 6.66607e+02 -1.43592e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58147e+04 -8.77774e+04 9.69029e+05 2.98753e+02 -3.01425e+02 Constr. rmsd 3.20569e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27754999 vol min/aver 0.365! load imb.: force 9.6% pme mesh/force 1.093 Step Time 27755000 55510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61806e+03 2.45168e+04 1.80171e+04 1.72381e+02 3.46454e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56348e+04 -2.14276e+03 -2.58949e+05 6.94481e+02 -1.43973e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53582e+04 -8.86153e+04 9.69120e+05 2.96309e+02 -4.73997e+01 Constr. rmsd 2.95862e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27755999 vol min/aver 0.349! load imb.: force 9.0% pme mesh/force 1.102 Step Time 27756000 55512.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46041e+03 2.40620e+04 1.80466e+04 1.99652e+02 3.56057e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54664e+04 -3.25678e+03 -2.57319e+05 6.67668e+02 -1.44112e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53794e+04 -8.87326e+04 9.69117e+05 2.96423e+02 -3.21521e+02 Constr. rmsd 3.08591e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27756999 vol min/aver 0.357! load imb.: force 8.7% pme mesh/force 1.081 Step Time 27757000 55514.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34703e+03 2.42979e+04 1.80035e+04 1.76742e+02 3.47259e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55256e+04 -2.27651e+03 -2.58680e+05 6.28790e+02 -1.44505e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51203e+04 -8.93846e+04 9.69242e+05 2.95036e+02 -6.44064e+01 Constr. rmsd 3.03335e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27757999 vol min/aver 0.361! load imb.: force 11.0% pme mesh/force 1.076 Step Time 27758000 55516.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52747e+03 2.38781e+04 1.79842e+04 1.75208e+02 3.45911e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57646e+04 -1.81069e+03 -2.59344e+05 6.34172e+02 -1.44732e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56886e+04 -8.90435e+04 9.69196e+05 2.98077e+02 1.94959e+02 Constr. rmsd 2.90527e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27758999 vol min/aver 0.358! load imb.: force 10.0% pme mesh/force 1.118 Step Time 27759000 55518.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31690e+03 2.43708e+04 1.79435e+04 1.70941e+02 3.54004e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58367e+04 -2.47941e+03 -2.58625e+05 6.33264e+02 -1.44293e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56853e+04 -8.86076e+04 9.69235e+05 2.98060e+02 1.41309e+02 Constr. rmsd 3.11881e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27759999 vol min/aver 0.349! load imb.: force 9.1% pme mesh/force 1.065 Step Time 27760000 55520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37206e+03 2.44703e+04 1.78952e+04 1.75375e+02 3.50523e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54226e+04 -2.18851e+03 -2.58681e+05 5.86665e+02 -1.44442e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57442e+04 -8.86980e+04 9.69255e+05 2.98375e+02 7.45985e+01 Constr. rmsd 3.07051e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27760999 vol min/aver 0.366! load imb.: force 11.8% pme mesh/force 1.112 Step Time 27761000 55522.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41371e+03 2.43406e+04 1.77033e+04 1.48164e+02 3.50709e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56802e+04 -2.38996e+03 -2.58515e+05 5.92138e+02 -1.44520e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50704e+04 -8.94498e+04 9.69278e+05 2.94768e+02 1.00641e+02 Constr. rmsd 2.87484e-06 DD step 27761999 vol min/aver 0.374 load imb.: force 9.8% pme mesh/force 1.068 Step Time 27762000 55524.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52072e+03 2.43415e+04 1.78946e+04 2.02045e+02 3.54554e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56626e+04 -3.18842e+03 -2.57578e+05 6.13323e+02 -1.43986e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.39717e+04 -9.00140e+04 9.69465e+05 2.88888e+02 1.97584e+01 Constr. rmsd 2.82885e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27762999 vol min/aver 0.344! load imb.: force 11.8% pme mesh/force 1.051 Step Time 27763000 55526.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37901e+03 2.42683e+04 1.78877e+04 1.77206e+02 3.45927e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55972e+04 -2.30024e+03 -2.59312e+05 6.22734e+02 -1.45220e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47697e+04 -9.04507e+04 9.69438e+05 2.93159e+02 2.88552e+02 Constr. rmsd 2.95599e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27763999 vol min/aver 0.346! load imb.: force 11.2% pme mesh/force 1.089 Step Time 27764000 55528.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49716e+03 2.41794e+04 1.76616e+04 2.09336e+02 3.41235e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56508e+04 -2.21586e+03 -2.59452e+05 6.02689e+02 -1.45454e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46393e+04 -9.08149e+04 9.69674e+05 2.92461e+02 3.96391e+02 Constr. rmsd 3.00340e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27764999 vol min/aver 0.344! load imb.: force 7.7% pme mesh/force 1.093 Step Time 27765000 55530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33227e+03 2.45803e+04 1.78767e+04 1.78218e+02 3.45110e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55947e+04 -3.02323e+03 -2.58263e+05 6.10872e+02 -1.44662e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56420e+04 -8.90198e+04 9.69567e+05 2.97828e+02 -2.98286e+02 Constr. rmsd 3.15715e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27765999 vol min/aver 0.362! load imb.: force 8.1% pme mesh/force 1.114 Step Time 27766000 55532.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59967e+03 2.43167e+04 1.77866e+04 1.89605e+02 3.48342e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57235e+04 -2.48158e+03 -2.58701e+05 6.02253e+02 -1.44480e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53616e+04 -8.91189e+04 9.69783e+05 2.96327e+02 1.74130e+02 Constr. rmsd 2.98287e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27766999 vol min/aver 0.344! load imb.: force 10.5% pme mesh/force 1.074 Step Time 27767000 55534.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41972e+03 2.44580e+04 1.78125e+04 2.01140e+02 3.44128e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56557e+04 -2.86930e+03 -2.58230e+05 5.92564e+02 -1.44519e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49225e+04 -8.95963e+04 9.69685e+05 2.93977e+02 -1.99168e+02 Constr. rmsd 3.03641e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27767999 vol min/aver 0.326! load imb.: force 10.3% pme mesh/force 1.110 Step Time 27768000 55536.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50604e+03 2.41893e+04 1.77694e+04 1.49045e+02 3.48018e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57143e+04 -2.03381e+03 -2.59378e+05 6.39423e+02 -1.44964e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52860e+04 -8.96777e+04 9.69604e+05 2.95922e+02 2.33455e+02 Constr. rmsd 3.00638e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27768999 vol min/aver 0.325! load imb.: force 11.2% pme mesh/force 1.107 Step Time 27769000 55538.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40478e+03 2.46855e+04 1.77237e+04 2.33166e+02 3.47329e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56188e+04 -2.72717e+03 -2.57799e+05 6.13464e+02 -1.43773e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55602e+04 -8.82130e+04 9.69641e+05 2.97390e+02 4.60123e+02 Constr. rmsd 2.96898e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27769999 vol min/aver 0.323! load imb.: force 10.3% pme mesh/force 1.060 Step Time 27770000 55540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52478e+03 2.47302e+04 1.78462e+04 1.67081e+02 3.30036e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57400e+04 -2.39808e+03 -2.57737e+05 6.08444e+02 -1.43218e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52367e+04 -8.79809e+04 9.69609e+05 2.95658e+02 -1.77911e+02 Constr. rmsd 3.03741e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27770999 vol min/aver 0.323! load imb.: force 9.0% pme mesh/force 1.090 Step Time 27771000 55542.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46490e+03 2.48520e+04 1.80894e+04 1.82269e+02 3.43447e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54038e+04 -2.09517e+03 -2.58846e+05 5.98159e+02 -1.43916e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54580e+04 -8.84584e+04 9.69643e+05 2.96843e+02 -3.13493e+02 Constr. rmsd 2.90482e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27771999 vol min/aver 0.343! load imb.: force 7.9% pme mesh/force 1.081 Step Time 27772000 55544.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46537e+03 2.45430e+04 1.78505e+04 1.85572e+02 3.41600e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59625e+04 -2.41374e+03 -2.58862e+05 6.21927e+02 -1.44231e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51718e+04 -8.90594e+04 9.69751e+05 2.95311e+02 1.69726e+02 Constr. rmsd 2.93990e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27772999 vol min/aver 0.337! load imb.: force 12.6% pme mesh/force 1.059 Step Time 27773000 55546.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57671e+03 2.44160e+04 1.78630e+04 1.66351e+02 3.40622e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57144e+04 -1.90220e+03 -2.58825e+05 6.13434e+02 -1.43971e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53517e+04 -8.86197e+04 9.69810e+05 2.96274e+02 -6.45960e+01 Constr. rmsd 3.11076e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27773999 vol min/aver 0.349! load imb.: force 13.0% pme mesh/force 1.094 Step Time 27774000 55548.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29939e+03 2.45908e+04 1.78730e+04 1.96072e+02 3.42932e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57359e+04 -2.11538e+03 -2.58742e+05 6.32954e+02 -1.44100e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55173e+04 -8.85829e+04 9.69789e+05 2.97161e+02 -7.26344e+01 Constr. rmsd 2.99848e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27774999 vol min/aver 0.354! load imb.: force 10.2% pme mesh/force 1.112 Step Time 27775000 55550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38189e+03 2.47959e+04 1.78910e+04 1.58318e+02 3.44571e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58916e+04 -2.17785e+03 -2.58331e+05 6.27775e+02 -1.43317e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52395e+04 -8.80773e+04 9.69908e+05 2.95673e+02 2.70163e+02 Constr. rmsd 3.10687e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27775999 vol min/aver 0.356! load imb.: force 10.9% pme mesh/force 1.044 Step Time 27776000 55552.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42166e+03 2.46289e+04 1.80797e+04 2.22460e+02 3.48667e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55554e+04 -2.03396e+03 -2.58566e+05 6.23729e+02 -1.43582e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50494e+04 -8.85326e+04 9.70023e+05 2.94656e+02 -7.16531e+01 Constr. rmsd 3.07004e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27776999 vol min/aver 0.362! load imb.: force 9.8% pme mesh/force 1.085 Step Time 27777000 55554.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54703e+03 2.45328e+04 1.79090e+04 2.19112e+02 3.53503e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56210e+04 -2.91666e+03 -2.57212e+05 6.17669e+02 -1.43147e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57850e+04 -8.73617e+04 9.70009e+05 2.98594e+02 -2.02419e+01 Constr. rmsd 2.94301e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27777999 vol min/aver 0.349! load imb.: force 13.5% pme mesh/force 1.075 Step Time 27778000 55556.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50902e+03 2.44412e+04 1.79504e+04 1.85462e+02 3.50791e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57896e+04 -1.79171e+03 -2.59300e+05 6.05034e+02 -1.44103e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51369e+04 -8.89660e+04 9.70209e+05 2.95125e+02 5.42518e+02 Constr. rmsd 3.04700e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27778999 vol min/aver 0.364! load imb.: force 17.4% pme mesh/force 1.115 Step Time 27779000 55558.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50516e+03 2.40575e+04 1.78772e+04 1.72915e+02 3.52436e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58638e+04 -2.14680e+03 -2.59485e+05 6.12427e+02 -1.45018e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53222e+04 -8.96958e+04 9.70183e+05 2.96116e+02 -3.99368e+02 Constr. rmsd 2.87544e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27779999 vol min/aver 0.352! load imb.: force 11.0% pme mesh/force 1.082 Step Time 27780000 55560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61682e+03 2.42170e+04 1.75432e+04 1.95650e+02 3.32912e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57265e+04 -2.37758e+03 -2.59079e+05 5.99670e+02 -1.45228e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49332e+04 -9.02952e+04 9.70082e+05 2.94034e+02 -3.58887e+02 Constr. rmsd 2.96509e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27780999 vol min/aver 0.345! load imb.: force 13.2% pme mesh/force 1.067 Step Time 27781000 55562.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53917e+03 2.43851e+04 1.79783e+04 1.87232e+02 3.37432e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54790e+04 -2.48769e+03 -2.58091e+05 6.24487e+02 -1.44011e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52186e+04 -8.87927e+04 9.69987e+05 2.95562e+02 -3.08343e+02 Constr. rmsd 3.10792e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27781999 vol min/aver 0.349! load imb.: force 9.6% pme mesh/force 1.056 Step Time 27782000 55564.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57438e+03 2.44755e+04 1.79193e+04 1.69793e+02 3.53917e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57553e+04 -2.06639e+03 -2.58526e+05 5.97927e+02 -1.43561e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59370e+04 -8.76240e+04 9.70054e+05 2.99407e+02 -5.88531e+01 Constr. rmsd 3.05397e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27782999 vol min/aver 0.341! load imb.: force 11.2% pme mesh/force 1.061 Step Time 27783000 55566.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54719e+03 2.45114e+04 1.78538e+04 2.01895e+02 3.47139e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56659e+04 -2.13862e+03 -2.58469e+05 6.04294e+02 -1.43752e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51931e+04 -8.85586e+04 9.70106e+05 2.95425e+02 4.64208e+01 Constr. rmsd 2.98468e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27783999 vol min/aver 0.340! load imb.: force 12.4% pme mesh/force 1.094 Step Time 27784000 55568.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56560e+03 2.43713e+04 1.79296e+04 2.04424e+02 3.52436e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56819e+04 -2.67572e+03 -2.58495e+05 6.31042e+02 -1.44263e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49555e+04 -8.93072e+04 9.70120e+05 2.94154e+02 -2.46355e+02 Constr. rmsd 2.90832e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27784999 vol min/aver 0.367! load imb.: force 10.7% pme mesh/force 1.086 Step Time 27785000 55570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37035e+03 2.43388e+04 1.78075e+04 1.85252e+02 3.50022e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56562e+04 -2.63149e+03 -2.58382e+05 6.33108e+02 -1.44522e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52513e+04 -8.92709e+04 9.70236e+05 2.95736e+02 -7.68760e+01 Constr. rmsd 2.97129e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27785999 vol min/aver 0.366! load imb.: force 10.0% pme mesh/force 1.060 Step Time 27786000 55572.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35346e+03 2.45786e+04 1.77523e+04 2.18898e+02 3.33433e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56448e+04 -2.22761e+03 -2.59079e+05 6.19518e+02 -1.44805e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57106e+04 -8.90942e+04 9.70357e+05 2.98195e+02 -1.54276e+02 Constr. rmsd 3.03320e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27786999 vol min/aver 0.366! load imb.: force 9.3% pme mesh/force 1.055 Step Time 27787000 55574.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33354e+03 2.44174e+04 1.78012e+04 2.03959e+02 3.44024e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57027e+04 -2.50515e+03 -2.58673e+05 6.75152e+02 -1.44604e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51822e+04 -8.94215e+04 9.70290e+05 2.95367e+02 -1.38077e+01 Constr. rmsd 2.95686e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27787999 vol min/aver 0.348! load imb.: force 10.6% pme mesh/force 1.076 Step Time 27788000 55576.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59317e+03 2.45969e+04 1.77775e+04 1.45361e+02 3.35050e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56212e+04 -2.67461e+03 -2.58057e+05 6.16924e+02 -1.44030e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54440e+04 -8.85860e+04 9.70291e+05 2.96768e+02 1.05065e+02 Constr. rmsd 2.99959e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27788999 vol min/aver 0.359! load imb.: force 8.3% pme mesh/force 1.090 Step Time 27789000 55578.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58196e+03 2.45239e+04 1.78609e+04 1.69223e+02 3.38850e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55201e+04 -2.43984e+03 -2.58670e+05 6.33733e+02 -1.44432e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52529e+04 -8.91791e+04 9.70324e+05 2.95745e+02 6.18383e+01 Constr. rmsd 3.04958e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27789999 vol min/aver 0.360! load imb.: force 11.1% pme mesh/force 1.093 Step Time 27790000 55580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37090e+03 2.44661e+04 1.79516e+04 1.63138e+02 3.45991e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57555e+04 -2.49600e+03 -2.58441e+05 6.15944e+02 -1.44154e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48500e+04 -8.93039e+04 9.70438e+05 2.93589e+02 -1.77940e+02 Constr. rmsd 2.97062e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27790999 vol min/aver 0.359! load imb.: force 8.2% pme mesh/force 1.094 Step Time 27791000 55582.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43813e+03 2.43512e+04 1.77984e+04 1.86460e+02 3.48940e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56851e+04 -2.12657e+03 -2.59038e+05 6.49667e+02 -1.44566e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51645e+04 -8.94020e+04 9.70543e+05 2.95272e+02 3.40093e+02 Constr. rmsd 2.93357e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27791999 vol min/aver 0.346! load imb.: force 11.5% pme mesh/force 1.080 Step Time 27792000 55584.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36364e+03 2.44306e+04 1.78435e+04 2.03597e+02 3.47493e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56669e+04 -2.16642e+03 -2.59526e+05 6.37809e+02 -1.45072e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56668e+04 -8.94049e+04 9.70552e+05 2.97960e+02 4.28999e+02 Constr. rmsd 2.90820e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27792999 vol min/aver 0.381! load imb.: force 10.3% pme mesh/force 1.051 Step Time 27793000 55586.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22207e+03 2.41016e+04 1.77778e+04 1.97665e+02 3.47575e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57598e+04 -2.20890e+03 -2.59204e+05 6.39597e+02 -1.45238e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49753e+04 -9.02632e+04 9.70580e+05 2.94259e+02 -4.03797e+02 Constr. rmsd 2.94664e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27793999 vol min/aver 0.339! load imb.: force 15.3% pme mesh/force 1.060 Step Time 27794000 55588.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35709e+03 2.42890e+04 1.80373e+04 1.82526e+02 3.55520e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56602e+04 -1.99666e+03 -2.59761e+05 6.61342e+02 -1.45015e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52728e+04 -8.97420e+04 9.70698e+05 2.95852e+02 6.56432e+02 Constr. rmsd 2.98658e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27794999 vol min/aver 0.339! load imb.: force 9.1% pme mesh/force 1.101 Step Time 27795000 55590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48613e+03 2.43654e+04 1.77881e+04 1.85987e+02 3.48712e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56879e+04 -1.95363e+03 -2.59839e+05 5.99294e+02 -1.45192e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57572e+04 -8.94351e+04 9.70823e+05 2.98444e+02 5.04200e+02 Constr. rmsd 3.11729e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27795999 vol min/aver 0.349! load imb.: force 8.7% pme mesh/force 1.095 Step Time 27796000 55592.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57581e+03 2.47977e+04 1.78281e+04 1.77381e+02 3.44643e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56111e+04 -2.63251e+03 -2.58091e+05 6.66581e+02 -1.43620e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57138e+04 -8.79064e+04 9.70720e+05 2.98212e+02 -1.66258e+02 Constr. rmsd 2.95325e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27796999 vol min/aver 0.299! load imb.: force 15.2% pme mesh/force 1.049 Step Time 27797000 55594.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48106e+03 2.42543e+04 1.79928e+04 1.83328e+02 3.55686e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57023e+04 -2.22902e+03 -2.58510e+05 6.41755e+02 -1.43927e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56712e+04 -8.82557e+04 9.70545e+05 2.97984e+02 -8.46779e+01 Constr. rmsd 2.97081e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27797999 vol min/aver 0.316! load imb.: force 9.5% pme mesh/force 1.045 Step Time 27798000 55596.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41270e+03 2.45690e+04 1.78299e+04 1.66545e+02 3.45706e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55853e+04 -2.16004e+03 -2.58342e+05 7.26007e+02 -1.43756e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50039e+04 -8.87518e+04 9.70772e+05 2.94412e+02 2.77337e+02 Constr. rmsd 3.01734e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27798999 vol min/aver 0.325! load imb.: force 11.0% pme mesh/force 1.089 Step Time 27799000 55598.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45359e+03 2.46648e+04 1.78593e+04 1.77033e+02 3.40884e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54862e+04 -2.34964e+03 -2.58570e+05 6.74665e+02 -1.44196e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52813e+04 -8.89142e+04 9.70731e+05 2.95898e+02 -1.25383e+02 Constr. rmsd 2.94278e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27799999 vol min/aver 0.333! load imb.: force 8.6% pme mesh/force 1.093 Step Time 27800000 55600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53332e+03 2.47287e+04 1.79048e+04 1.61726e+02 3.37909e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57159e+04 -2.20481e+03 -2.58697e+05 6.47639e+02 -1.43831e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50223e+04 -8.88088e+04 9.70768e+05 2.94511e+02 8.26985e+01 Constr. rmsd 3.04768e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27800999 vol min/aver 0.351! load imb.: force 9.2% pme mesh/force 1.092 Step Time 27801000 55602.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46142e+03 2.44145e+04 1.78761e+04 1.59028e+02 3.31557e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58480e+04 -2.92478e+03 -2.58430e+05 6.51385e+02 -1.44628e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45576e+04 -9.00708e+04 9.70850e+05 2.92024e+02 -6.34655e+02 Constr. rmsd 2.95782e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27801999 vol min/aver 0.342! load imb.: force 12.6% pme mesh/force 1.075 Step Time 27802000 55604.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46110e+03 2.42023e+04 1.77666e+04 1.85656e+02 3.37792e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58023e+04 -1.93993e+03 -2.59435e+05 6.65044e+02 -1.44914e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41992e+04 -9.07149e+04 9.71065e+05 2.90105e+02 1.68943e+02 Constr. rmsd 2.89848e-06 DD step 27802999 vol min/aver 0.353 load imb.: force 11.9% pme mesh/force 1.049 Step Time 27803000 55606.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46956e+03 2.43078e+04 1.78382e+04 1.58637e+02 3.46103e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56957e+04 -2.65611e+03 -2.58900e+05 6.55118e+02 -1.44970e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54467e+04 -8.95236e+04 9.71229e+05 2.96783e+02 -3.98144e+02 Constr. rmsd 2.98337e-06 DD step 27803999 vol min/aver 0.370 load imb.: force 10.4% pme mesh/force 1.107 Step Time 27804000 55608.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54266e+03 2.46586e+04 1.79070e+04 1.54320e+02 3.42137e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59004e+04 -2.12212e+03 -2.59726e+05 6.66990e+02 -1.44597e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51258e+04 -8.94714e+04 9.71252e+05 2.95065e+02 -1.31476e+02 Constr. rmsd 2.96727e-06 DD step 27804999 vol min/aver 0.354 load imb.: force 8.7% pme mesh/force 1.066 Step Time 27805000 55610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57954e+03 2.45222e+04 1.77562e+04 2.08103e+02 3.35461e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56666e+04 -2.81371e+03 -2.58263e+05 6.30190e+02 -1.44359e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57688e+04 -8.85903e+04 9.71045e+05 2.98507e+02 -2.28068e+02 Constr. rmsd 2.95147e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27805999 vol min/aver 0.355! load imb.: force 11.8% pme mesh/force 1.084 Step Time 27806000 55612.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57500e+03 2.43349e+04 1.80774e+04 2.12224e+02 3.40238e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55007e+04 -2.65247e+03 -2.58233e+05 6.71057e+02 -1.44112e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58229e+04 -8.82895e+04 9.71136e+05 2.98796e+02 -3.59576e+02 Constr. rmsd 2.97780e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27806999 vol min/aver 0.332! load imb.: force 11.7% pme mesh/force 1.061 Step Time 27807000 55614.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45466e+03 2.46360e+04 1.79593e+04 1.88121e+02 3.40502e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57646e+04 -2.03269e+03 -2.58280e+05 6.20102e+02 -1.43285e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56888e+04 -8.75961e+04 9.71095e+05 2.98079e+02 4.70221e+02 Constr. rmsd 3.01330e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27807999 vol min/aver 0.341! load imb.: force 12.9% pme mesh/force 1.053 Step Time 27808000 55616.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57797e+03 2.41989e+04 1.80015e+04 1.97682e+02 3.39362e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55339e+04 -2.66953e+03 -2.57423e+05 6.15362e+02 -1.43573e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60419e+04 -8.75312e+04 9.71235e+05 2.99969e+02 -2.35235e+02 Constr. rmsd 3.02032e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27808999 vol min/aver 0.347! load imb.: force 10.2% pme mesh/force 1.097 Step Time 27809000 55618.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43892e+03 2.44533e+04 1.79978e+04 1.85496e+02 3.48574e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58187e+04 -2.76877e+03 -2.58705e+05 6.58763e+02 -1.44435e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56178e+04 -8.88174e+04 9.71246e+05 2.97699e+02 -1.47538e+02 Constr. rmsd 3.14322e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27809999 vol min/aver 0.343! load imb.: force 12.2% pme mesh/force 1.082 Step Time 27810000 55620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44843e+03 2.44420e+04 1.78061e+04 1.87554e+02 3.33783e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57688e+04 -2.43565e+03 -2.58649e+05 6.30877e+02 -1.44463e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47461e+04 -8.97167e+04 9.71307e+05 2.93033e+02 2.59727e+01 Constr. rmsd 2.88616e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27810999 vol min/aver 0.349! load imb.: force 11.2% pme mesh/force 1.036 Step Time 27811000 55622.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49754e+03 2.42091e+04 1.78670e+04 2.03924e+02 3.45884e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57441e+04 -2.24139e+03 -2.59419e+05 5.94365e+02 -1.45085e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49305e+04 -9.01548e+04 9.71402e+05 2.94020e+02 6.78125e+01 Constr. rmsd 2.91297e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27811999 vol min/aver 0.356! load imb.: force 9.0% pme mesh/force 1.064 Step Time 27812000 55624.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33990e+03 2.44457e+04 1.78034e+04 2.28376e+02 3.52483e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59497e+04 -1.59589e+03 -2.59957e+05 6.23400e+02 -1.44637e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52393e+04 -8.93978e+04 9.71495e+05 2.95672e+02 6.87958e+02 Constr. rmsd 2.97899e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27812999 vol min/aver 0.331! load imb.: force 8.5% pme mesh/force 1.067 Step Time 27813000 55626.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42508e+03 2.43130e+04 1.78362e+04 1.98121e+02 3.52237e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58601e+04 -2.79364e+03 -2.58713e+05 6.30761e+02 -1.44721e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53739e+04 -8.93474e+04 9.71525e+05 2.96393e+02 5.60781e+01 Constr. rmsd 3.02647e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27813999 vol min/aver 0.320! load imb.: force 9.2% pme mesh/force 1.068 Step Time 27814000 55628.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40524e+03 2.44351e+04 1.77379e+04 2.10675e+02 3.38931e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56839e+04 -2.81243e+03 -2.57806e+05 6.20211e+02 -1.44136e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61068e+04 -8.80292e+04 9.71524e+05 3.00316e+02 -3.85751e+01 Constr. rmsd 3.06844e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27814999 vol min/aver 0.326! load imb.: force 10.5% pme mesh/force 1.103 Step Time 27815000 55630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41886e+03 2.46409e+04 1.80232e+04 1.99595e+02 3.49683e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57684e+04 -2.27322e+03 -2.58088e+05 6.47087e+02 -1.43166e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50964e+04 -8.80700e+04 9.71408e+05 2.94907e+02 -1.35221e+02 Constr. rmsd 3.14189e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27815999 vol min/aver 0.329! load imb.: force 11.7% pme mesh/force 1.091 Step Time 27816000 55632.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49484e+03 2.45599e+04 1.78410e+04 1.73594e+02 3.52693e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59656e+04 -2.65942e+03 -2.58367e+05 6.25639e+02 -1.43839e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63605e+04 -8.74786e+04 9.71501e+05 3.01674e+02 9.34970e+01 Constr. rmsd 3.12850e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27816999 vol min/aver 0.335! load imb.: force 11.2% pme mesh/force 1.019 Step Time 27817000 55634.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53250e+03 2.44459e+04 1.78559e+04 2.45391e+02 3.45665e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57526e+04 -2.24129e+03 -2.58348e+05 6.62489e+02 -1.43638e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53745e+04 -8.82633e+04 9.71514e+05 2.96396e+02 1.37077e+02 Constr. rmsd 3.03435e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27817999 vol min/aver 0.366! load imb.: force 8.4% pme mesh/force 1.072 Step Time 27818000 55636.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45107e+03 2.39424e+04 1.78037e+04 1.85118e+02 3.51965e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59782e+04 -2.17805e+03 -2.58763e+05 6.12491e+02 -1.44448e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49880e+04 -8.94603e+04 9.71483e+05 2.94328e+02 -7.47553e+01 Constr. rmsd 3.14240e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27818999 vol min/aver 0.377! load imb.: force 11.3% pme mesh/force 1.083 Step Time 27819000 55638.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55227e+03 2.43738e+04 1.78457e+04 2.19987e+02 3.44667e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59086e+04 -2.32752e+03 -2.58477e+05 6.31510e+02 -1.43826e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50150e+04 -8.88109e+04 9.71639e+05 2.94472e+02 -6.32794e+01 Constr. rmsd 3.03922e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27819999 vol min/aver 0.360! load imb.: force 9.3% pme mesh/force 1.068 Step Time 27820000 55640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62316e+03 2.41489e+04 1.79425e+04 1.73578e+02 3.40758e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60532e+04 -2.15914e+03 -2.59100e+05 6.04854e+02 -1.44305e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53797e+04 -8.89255e+04 9.71612e+05 2.96424e+02 -2.23478e+01 Constr. rmsd 2.89061e-06 DD step 27820999 vol min/aver 0.360 load imb.: force 10.3% pme mesh/force 1.051 Step Time 27821000 55642.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59101e+03 2.42020e+04 1.78620e+04 1.86169e+02 3.47749e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60780e+04 -2.69114e+03 -2.58960e+05 6.45133e+02 -1.44610e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57545e+04 -8.88550e+04 9.71682e+05 2.98430e+02 3.92887e+01 Constr. rmsd 3.04311e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27821999 vol min/aver 0.360! load imb.: force 11.3% pme mesh/force 1.069 Step Time 27822000 55644.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34803e+03 2.40885e+04 1.77701e+04 1.90772e+02 3.44699e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61014e+04 -2.37508e+03 -2.58881e+05 6.31457e+02 -1.44679e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46234e+04 -9.00557e+04 9.71690e+05 2.92376e+02 -3.63711e+01 Constr. rmsd 3.09662e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27822999 vol min/aver 0.356! load imb.: force 9.8% pme mesh/force 1.087 Step Time 27823000 55646.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50874e+03 2.46677e+04 1.77914e+04 2.07760e+02 3.41307e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61097e+04 -2.66561e+03 -2.58868e+05 6.27575e+02 -1.44208e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53168e+04 -8.88911e+04 9.71832e+05 2.96087e+02 -1.14654e+02 Constr. rmsd 2.94346e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27823999 vol min/aver 0.359! load imb.: force 9.9% pme mesh/force 1.079 Step Time 27824000 55648.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46341e+03 2.41683e+04 1.79000e+04 1.78217e+02 3.38504e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63400e+04 -2.89577e+03 -2.58878e+05 6.40038e+02 -1.44698e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53625e+04 -8.93358e+04 9.71925e+05 2.96332e+02 -1.60333e+02 Constr. rmsd 2.95554e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27824999 vol min/aver 0.352! load imb.: force 11.4% pme mesh/force 1.072 Step Time 27825000 55650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43774e+03 2.49088e+04 1.78600e+04 1.99621e+02 3.45831e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59987e+04 -2.89635e+03 -2.58038e+05 6.31771e+02 -1.43440e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54535e+04 -8.79864e+04 9.71955e+05 2.96819e+02 -1.08767e+02 Constr. rmsd 2.88776e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27825999 vol min/aver 0.337! load imb.: force 11.2% pme mesh/force 1.101 Step Time 27826000 55652.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56858e+03 2.43689e+04 1.76874e+04 1.79176e+02 3.41872e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60473e+04 -2.66491e+03 -2.58892e+05 6.52162e+02 -1.44635e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53957e+04 -8.92390e+04 9.71899e+05 2.96510e+02 5.97091e+01 Constr. rmsd 2.93780e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27826999 vol min/aver 0.342! load imb.: force 11.0% pme mesh/force 1.076 Step Time 27827000 55654.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35964e+03 2.42612e+04 1.77818e+04 1.64599e+02 3.48215e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60905e+04 -2.26365e+03 -2.59418e+05 6.48127e+02 -1.44893e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48561e+04 -9.00374e+04 9.71938e+05 2.93621e+02 3.23666e+02 Constr. rmsd 2.87470e-06 DD step 27827999 vol min/aver 0.360 load imb.: force 10.4% pme mesh/force 1.057 Step Time 27828000 55656.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43210e+03 2.43517e+04 1.78171e+04 1.72753e+02 3.27557e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59228e+04 -2.29929e+03 -2.59355e+05 6.27051e+02 -1.45056e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51926e+04 -8.98629e+04 9.71946e+05 2.95423e+02 -1.50581e+02 Constr. rmsd 3.05672e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27828999 vol min/aver 0.338! load imb.: force 9.4% pme mesh/force 1.108 Step Time 27829000 55658.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41042e+03 2.41687e+04 1.77618e+04 2.35869e+02 3.38804e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61046e+04 -1.90387e+03 -2.59914e+05 6.15535e+02 -1.45133e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55820e+04 -8.95510e+04 9.71843e+05 2.97507e+02 -3.32147e+02 Constr. rmsd 3.20102e-06 DD step 27829999 vol min/aver 0.348 load imb.: force 13.9% pme mesh/force 1.104 Step Time 27830000 55660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25125e+03 2.43460e+04 1.79189e+04 1.52215e+02 3.50787e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61751e+04 -2.41322e+03 -2.59214e+05 6.36663e+02 -1.44639e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56601e+04 -8.89794e+04 9.71937e+05 2.97925e+02 1.84744e+02 Constr. rmsd 3.00527e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27830999 vol min/aver 0.357! load imb.: force 9.3% pme mesh/force 1.132 Step Time 27831000 55662.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47146e+03 2.41308e+04 1.79033e+04 1.90010e+02 3.34011e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57980e+04 -2.24178e+03 -2.59141e+05 6.29900e+02 -1.44919e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58265e+04 -8.90929e+04 9.71990e+05 2.98815e+02 -2.22193e+02 Constr. rmsd 3.02704e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27831999 vol min/aver 0.351! load imb.: force 8.9% pme mesh/force 1.096 Step Time 27832000 55664.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54154e+03 2.40263e+04 1.78953e+04 2.04387e+02 3.40995e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61006e+04 -2.58055e+03 -2.59106e+05 6.55414e+02 -1.44853e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51870e+04 -8.96660e+04 9.71933e+05 2.95393e+02 -2.29449e+02 Constr. rmsd 3.05561e-06 DD step 27832999 vol min/aver 0.339 load imb.: force 7.8% pme mesh/force 1.127 Step Time 27833000 55666.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38344e+03 2.44757e+04 1.79785e+04 1.87167e+02 3.45744e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57201e+04 -2.17272e+03 -2.59177e+05 6.23307e+02 -1.44524e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49577e+04 -8.95665e+04 9.72055e+05 2.94165e+02 1.03753e+02 Constr. rmsd 2.96294e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27833999 vol min/aver 0.339! load imb.: force 12.2% pme mesh/force 1.088 Step Time 27834000 55668.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41559e+03 2.40556e+04 1.78113e+04 2.18842e+02 3.38730e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60526e+04 -2.14230e+03 -2.59657e+05 6.08022e+02 -1.45250e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57739e+04 -8.94759e+04 9.72141e+05 2.98534e+02 -5.51279e+00 Constr. rmsd 2.98995e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27834999 vol min/aver 0.337! load imb.: force 10.8% pme mesh/force 1.125 Step Time 27835000 55670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45950e+03 2.41557e+04 1.79348e+04 1.98479e+02 3.50961e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59900e+04 -2.16656e+03 -2.59179e+05 6.62935e+02 -1.44435e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47788e+04 -8.96562e+04 9.72092e+05 2.93207e+02 1.27788e+02 Constr. rmsd 3.01696e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27835999 vol min/aver 0.338! load imb.: force 10.2% pme mesh/force 1.103 Step Time 27836000 55672.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56754e+03 2.43820e+04 1.80066e+04 1.69891e+02 3.50656e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62458e+04 -2.60051e+03 -2.58925e+05 6.25316e+02 -1.44021e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54542e+04 -8.85671e+04 9.72294e+05 2.96823e+02 -8.41940e+01 Constr. rmsd 2.89958e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27836999 vol min/aver 0.330! load imb.: force 10.7% pme mesh/force 1.088 Step Time 27837000 55674.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52372e+03 2.47348e+04 1.79838e+04 1.83206e+02 3.38013e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58264e+04 -2.24851e+03 -2.58915e+05 5.89140e+02 -1.43942e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47888e+04 -8.91533e+04 9.72402e+05 2.93261e+02 5.47458e+01 Constr. rmsd 3.11109e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27837999 vol min/aver 0.325! load imb.: force 16.3% pme mesh/force 1.081 Step Time 27838000 55676.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49551e+03 2.43898e+04 1.77478e+04 2.31862e+02 3.33706e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58857e+04 -2.18863e+03 -2.59112e+05 5.92220e+02 -1.44621e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59684e+04 -8.86524e+04 9.72496e+05 2.99575e+02 1.41497e+02 Constr. rmsd 3.00888e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27838999 vol min/aver 0.322! load imb.: force 12.3% pme mesh/force 1.040 Step Time 27839000 55678.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46510e+03 2.43669e+04 1.80238e+04 1.82101e+02 3.44695e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60026e+04 -2.55269e+03 -2.59174e+05 6.24032e+02 -1.44615e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53647e+04 -8.92501e+04 9.72557e+05 2.96344e+02 3.96606e+01 Constr. rmsd 2.98112e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27839999 vol min/aver 0.321! load imb.: force 12.1% pme mesh/force 1.068 Step Time 27840000 55680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52253e+03 2.42639e+04 1.78721e+04 2.08496e+02 3.33093e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59322e+04 -2.19613e+03 -2.59427e+05 6.29788e+02 -1.44863e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53010e+04 -8.95617e+04 9.72499e+05 2.96003e+02 -8.11845e+01 Constr. rmsd 2.97500e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27840999 vol min/aver 0.345! load imb.: force 9.2% pme mesh/force 1.064 Step Time 27841000 55682.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45145e+03 2.43840e+04 1.79660e+04 1.54092e+02 3.41978e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60187e+04 -2.33253e+03 -2.59250e+05 6.22022e+02 -1.44566e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52471e+04 -8.93191e+04 9.72556e+05 2.95714e+02 1.27157e+02 Constr. rmsd 2.97068e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27841999 vol min/aver 0.355! load imb.: force 11.8% pme mesh/force 1.048 Step Time 27842000 55684.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50758e+03 2.45322e+04 1.80190e+04 2.06676e+02 3.40987e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59289e+04 -2.61860e+03 -2.58629e+05 6.48197e+02 -1.43995e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52162e+04 -8.87791e+04 9.72583e+05 2.95549e+02 -1.15254e+02 Constr. rmsd 2.94704e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27842999 vol min/aver 0.346! load imb.: force 14.9% pme mesh/force 1.131 Step Time 27843000 55686.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47960e+03 2.41476e+04 1.78448e+04 1.86619e+02 3.42706e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59836e+04 -2.08158e+03 -2.59096e+05 6.23877e+02 -1.44485e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53305e+04 -8.91541e+04 9.72399e+05 2.96161e+02 -3.42685e+02 Constr. rmsd 3.14318e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27843999 vol min/aver 0.348! load imb.: force 10.0% pme mesh/force 1.085 Step Time 27844000 55688.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63777e+03 2.43438e+04 1.80081e+04 1.56754e+02 3.50417e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58196e+04 -2.58961e+03 -2.58423e+05 6.17272e+02 -1.43925e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46726e+04 -8.92529e+04 9.72430e+05 2.92639e+02 1.87612e+02 Constr. rmsd 3.05081e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27844999 vol min/aver 0.337! load imb.: force 9.7% pme mesh/force 1.093 Step Time 27845000 55690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.74747e+03 2.46925e+04 1.78988e+04 2.12303e+02 3.42642e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59931e+04 -2.25774e+03 -2.58400e+05 5.88174e+02 -1.43099e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.65469e+04 -8.65522e+04 9.72512e+05 3.02672e+02 -1.76801e+02 Constr. rmsd 3.15824e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27845999 vol min/aver 0.325! load imb.: force 10.6% pme mesh/force 1.051 Step Time 27846000 55692.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64819e+03 2.43040e+04 1.78797e+04 1.56912e+02 3.43330e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58918e+04 -2.08281e+03 -2.58427e+05 6.38821e+02 -1.43557e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53982e+04 -8.81585e+04 9.72555e+05 2.96523e+02 -1.58711e+01 Constr. rmsd 3.09067e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27846999 vol min/aver 0.312! load imb.: force 9.4% pme mesh/force 1.108 Step Time 27847000 55694.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44388e+03 2.42887e+04 1.79477e+04 1.73763e+02 3.39601e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57827e+04 -2.24098e+03 -2.59314e+05 6.59142e+02 -1.44864e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53612e+04 -8.95024e+04 9.72675e+05 2.96325e+02 3.83811e+01 Constr. rmsd 3.07537e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27847999 vol min/aver 0.293! load imb.: force 11.1% pme mesh/force 1.062 Step Time 27848000 55696.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47792e+03 2.42351e+04 1.81082e+04 1.57394e+02 3.44603e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58820e+04 -2.35467e+03 -2.58265e+05 6.02070e+02 -1.43711e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53474e+04 -8.83639e+04 9.72638e+05 2.96251e+02 1.09732e+02 Constr. rmsd 2.99775e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27848999 vol min/aver 0.305! load imb.: force 9.4% pme mesh/force 1.074 Step Time 27849000 55698.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32361e+03 2.41364e+04 1.80174e+04 2.36678e+02 3.50806e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59229e+04 -3.14915e+03 -2.58107e+05 5.96313e+02 -1.44515e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57757e+04 -8.87394e+04 9.72662e+05 2.98543e+02 -3.24675e+02 Constr. rmsd 3.00731e-06 DD step 27849999 vol min/aver 0.305 load imb.: force 8.2% pme mesh/force 1.085 Step Time 27850000 55700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40186e+03 2.41713e+04 1.80131e+04 1.64397e+02 3.43122e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58263e+04 -2.83750e+03 -2.58367e+05 6.07272e+02 -1.44589e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54532e+04 -8.91358e+04 9.72630e+05 2.96818e+02 -5.61670e+02 Constr. rmsd 2.92427e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27850999 vol min/aver 0.321! load imb.: force 11.3% pme mesh/force 1.061 Step Time 27851000 55702.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37068e+03 2.46303e+04 1.80052e+04 1.82779e+02 3.48485e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61973e+04 -2.51218e+03 -2.58818e+05 6.21691e+02 -1.43837e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57170e+04 -8.81200e+04 9.72894e+05 2.98229e+02 2.45729e+02 Constr. rmsd 3.04141e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27851999 vol min/aver 0.334! load imb.: force 11.5% pme mesh/force 1.085 Step Time 27852000 55704.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44644e+03 2.48486e+04 1.79819e+04 1.73414e+02 3.47476e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58421e+04 -2.46594e+03 -2.57738e+05 5.82999e+02 -1.42854e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56630e+04 -8.71906e+04 9.72875e+05 2.97940e+02 6.18043e+02 Constr. rmsd 3.07457e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27852999 vol min/aver 0.335! load imb.: force 12.1% pme mesh/force 1.110 Step Time 27853000 55706.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55925e+03 2.42929e+04 1.79070e+04 1.97679e+02 3.43508e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60679e+04 -2.16870e+03 -2.58989e+05 6.45558e+02 -1.44053e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55508e+04 -8.85019e+04 9.72856e+05 2.97340e+02 2.66684e+02 Constr. rmsd 2.98013e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27853999 vol min/aver 0.306! load imb.: force 12.4% pme mesh/force 1.100 Step Time 27854000 55708.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63374e+03 2.43202e+04 1.80785e+04 2.33012e+02 3.42095e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59536e+04 -2.72411e+03 -2.58035e+05 6.63396e+02 -1.43455e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55815e+04 -8.78737e+04 9.72785e+05 2.97504e+02 -1.19337e+02 Constr. rmsd 3.21748e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27854999 vol min/aver 0.320! load imb.: force 11.7% pme mesh/force 1.097 Step Time 27855000 55710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53871e+03 2.45219e+04 1.80547e+04 1.60942e+02 3.29692e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58972e+04 -2.08583e+03 -2.58793e+05 6.49818e+02 -1.43759e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61439e+04 -8.76152e+04 9.72827e+05 3.00514e+02 -8.61305e+01 Constr. rmsd 2.93615e-06 DD step 27855999 vol min/aver 0.326 load imb.: force 9.5% pme mesh/force 1.064 Step Time 27856000 55712.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54611e+03 2.44408e+04 1.80736e+04 2.04551e+02 3.42290e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57498e+04 -1.72434e+03 -2.59367e+05 6.80050e+02 -1.43974e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55567e+04 -8.84169e+04 9.72935e+05 2.97371e+02 -1.38468e+02 Constr. rmsd 3.09905e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27856999 vol min/aver 0.310! load imb.: force 14.8% pme mesh/force 1.093 Step Time 27857000 55714.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70672e+03 2.45048e+04 1.81056e+04 1.57580e+02 3.41127e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58874e+04 -2.59762e+03 -2.57706e+05 6.32016e+02 -1.42899e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59447e+04 -8.69540e+04 9.72963e+05 2.99448e+02 -1.29938e+02 Constr. rmsd 3.01211e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27857999 vol min/aver 0.326! load imb.: force 12.2% pme mesh/force 1.062 Step Time 27858000 55716.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44771e+03 2.45158e+04 1.81551e+04 1.95363e+02 3.44636e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58381e+04 -2.47870e+03 -2.58037e+05 6.29591e+02 -1.43288e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55928e+04 -8.76950e+04 9.73097e+05 2.97565e+02 2.38480e+02 Constr. rmsd 3.00685e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27858999 vol min/aver 0.339! load imb.: force 10.1% pme mesh/force 1.092 Step Time 27859000 55718.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53563e+03 2.46062e+04 1.79948e+04 2.33145e+02 3.40240e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59759e+04 -2.16796e+03 -2.57980e+05 6.63626e+02 -1.42736e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51047e+04 -8.76316e+04 9.73045e+05 2.94952e+02 -1.80190e+02 Constr. rmsd 3.13635e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27859999 vol min/aver 0.324! load imb.: force 13.2% pme mesh/force 1.089 Step Time 27860000 55720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55016e+03 2.46971e+04 1.80448e+04 1.88512e+02 3.55300e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60465e+04 -2.39903e+03 -2.57893e+05 6.51957e+02 -1.42560e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58099e+04 -8.67502e+04 9.73107e+05 2.98727e+02 1.94059e+02 Constr. rmsd 3.04892e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27860999 vol min/aver 0.324! load imb.: force 11.1% pme mesh/force 1.102 Step Time 27861000 55722.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62271e+03 2.41038e+04 1.80708e+04 1.88643e+02 3.43212e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61476e+04 -2.31412e+03 -2.58992e+05 6.32771e+02 -1.44107e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61019e+04 -8.80055e+04 9.73212e+05 3.00290e+02 1.31327e+02 Constr. rmsd 3.18623e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27861999 vol min/aver 0.311! load imb.: force 10.7% pme mesh/force 1.093 Step Time 27862000 55724.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47794e+03 2.42788e+04 1.78755e+04 1.75884e+02 3.54376e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61818e+04 -2.49412e+03 -2.58978e+05 6.29727e+02 -1.44309e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51848e+04 -8.91243e+04 9.73321e+05 2.95381e+02 6.41210e+01 Constr. rmsd 2.94768e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27862999 vol min/aver 0.320! load imb.: force 10.7% pme mesh/force 1.056 Step Time 27863000 55726.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61148e+03 2.44537e+04 1.78851e+04 1.86804e+02 3.47547e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62275e+04 -2.53839e+03 -2.58115e+05 6.28626e+02 -1.43185e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58922e+04 -8.72924e+04 9.73323e+05 2.99167e+02 3.20633e+02 Constr. rmsd 3.07828e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27863999 vol min/aver 0.342! load imb.: force 9.6% pme mesh/force 1.114 Step Time 27864000 55728.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54883e+03 2.44980e+04 1.79447e+04 1.91941e+02 3.44690e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58135e+04 -2.81802e+03 -2.57929e+05 6.27253e+02 -1.43676e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51998e+04 -8.84760e+04 9.73171e+05 2.95461e+02 3.30532e+02 Constr. rmsd 2.83224e-06 DD step 27864999 vol min/aver 0.336 load imb.: force 9.9% pme mesh/force 1.109 Step Time 27865000 55730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37830e+03 2.41856e+04 1.79829e+04 1.92854e+02 3.42233e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59257e+04 -2.86503e+03 -2.58793e+05 6.24612e+02 -1.44946e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52679e+04 -8.96781e+04 9.73199e+05 2.95826e+02 -4.04530e+02 Constr. rmsd 2.90166e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27865999 vol min/aver 0.343! load imb.: force 9.7% pme mesh/force 1.128 Step Time 27866000 55732.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51895e+03 2.39681e+04 1.78412e+04 1.89881e+02 3.50199e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59944e+04 -2.36020e+03 -2.58836e+05 5.82015e+02 -1.44600e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50244e+04 -8.95758e+04 9.73371e+05 2.94522e+02 5.84261e+01 Constr. rmsd 3.11649e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27866999 vol min/aver 0.337! load imb.: force 9.6% pme mesh/force 1.073 Step Time 27867000 55734.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43784e+03 2.40904e+04 1.79973e+04 2.19969e+02 3.51398e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57699e+04 -2.02134e+03 -2.59131e+05 6.39339e+02 -1.44484e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53824e+04 -8.91015e+04 9.73326e+05 2.96439e+02 -6.03573e+01 Constr. rmsd 2.97453e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27867999 vol min/aver 0.318! load imb.: force 9.3% pme mesh/force 1.093 Step Time 27868000 55736.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29068e+03 2.48772e+04 1.80782e+04 1.83022e+02 3.43277e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58589e+04 -2.63721e+03 -2.57787e+05 6.17827e+02 -1.43085e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50879e+04 -8.79975e+04 9.73331e+05 2.94862e+02 4.76928e+01 Constr. rmsd 3.08211e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27868999 vol min/aver 0.298! load imb.: force 10.6% pme mesh/force 1.141 Step Time 27869000 55738.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62092e+03 2.41693e+04 1.81425e+04 1.63868e+02 3.41743e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59664e+04 -2.38831e+03 -2.58970e+05 6.44641e+02 -1.44233e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43408e+04 -8.98926e+04 9.73383e+05 2.90863e+02 -3.56184e+02 Constr. rmsd 2.90711e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27869999 vol min/aver 0.302! load imb.: force 8.1% pme mesh/force 1.073 Step Time 27870000 55740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49077e+03 2.41226e+04 1.79642e+04 1.77199e+02 3.43451e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59630e+04 -2.74508e+03 -2.58070e+05 6.76246e+02 -1.43987e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53695e+04 -8.86173e+04 9.73493e+05 2.96370e+02 -2.93638e+02 Constr. rmsd 3.00392e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27870999 vol min/aver 0.288! load imb.: force 12.8% pme mesh/force 1.107 Step Time 27871000 55742.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59760e+03 2.45470e+04 1.80268e+04 1.95337e+02 3.42137e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58159e+04 -2.42026e+03 -2.58396e+05 6.24397e+02 -1.43588e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52745e+04 -8.83134e+04 9.73448e+05 2.95861e+02 -3.97185e+02 Constr. rmsd 2.94709e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27871999 vol min/aver 0.299! load imb.: force 9.7% pme mesh/force 1.097 Step Time 27872000 55744.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45760e+03 2.45659e+04 1.79964e+04 1.61729e+02 3.38837e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58109e+04 -2.48300e+03 -2.58333e+05 5.74349e+02 -1.43861e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55985e+04 -8.82624e+04 9.73654e+05 2.97595e+02 1.77546e+02 Constr. rmsd 3.03333e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27872999 vol min/aver 0.319! load imb.: force 12.4% pme mesh/force 1.102 Step Time 27873000 55746.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54704e+03 2.44015e+04 1.78582e+04 1.76943e+02 3.35415e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60153e+04 -1.78266e+03 -2.59502e+05 5.84462e+02 -1.44347e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55495e+04 -8.87976e+04 9.73681e+05 2.97333e+02 3.92429e+02 Constr. rmsd 3.08809e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27873999 vol min/aver 0.334! load imb.: force 13.2% pme mesh/force 1.075 Step Time 27874000 55748.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55933e+03 2.43488e+04 1.80538e+04 1.64163e+02 3.50022e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60907e+04 -2.43830e+03 -2.59397e+05 6.46969e+02 -1.44471e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54263e+04 -8.90447e+04 9.73833e+05 2.96673e+02 5.88073e+01 Constr. rmsd 3.07306e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27874999 vol min/aver 0.331! load imb.: force 9.7% pme mesh/force 1.110 Step Time 27875000 55750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46411e+03 2.42018e+04 1.79407e+04 2.05040e+02 3.45767e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58555e+04 -2.39853e+03 -2.58389e+05 6.27401e+02 -1.44035e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52220e+04 -8.88128e+04 9.73840e+05 2.95580e+02 -1.27961e+02 Constr. rmsd 2.86460e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27875999 vol min/aver 0.336! load imb.: force 10.5% pme mesh/force 1.098 Step Time 27876000 55752.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54037e+03 2.40922e+04 1.80324e+04 2.07594e+02 3.47427e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57953e+04 -2.52081e+03 -2.58656e+05 6.14952e+02 -1.44420e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52893e+04 -8.91308e+04 9.73800e+05 2.95940e+02 1.41195e+02 Constr. rmsd 3.05702e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27876999 vol min/aver 0.341! load imb.: force 10.7% pme mesh/force 1.104 Step Time 27877000 55754.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60610e+03 2.44078e+04 1.79707e+04 1.75605e+02 3.47291e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59169e+04 -2.36966e+03 -2.58913e+05 6.29703e+02 -1.44103e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54399e+04 -8.86628e+04 9.73801e+05 2.96746e+02 6.05631e+01 Constr. rmsd 3.11377e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27877999 vol min/aver 0.335! load imb.: force 9.8% pme mesh/force 1.069 Step Time 27878000 55756.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49511e+03 2.40879e+04 1.78663e+04 2.08911e+02 3.42098e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59666e+04 -1.99146e+03 -2.59192e+05 6.40360e+02 -1.44497e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53957e+04 -8.91012e+04 9.73933e+05 2.96509e+02 1.40791e+02 Constr. rmsd 3.09036e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27878999 vol min/aver 0.346! load imb.: force 9.8% pme mesh/force 1.101 Step Time 27879000 55758.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53035e+03 2.47301e+04 1.80853e+04 1.75452e+02 3.44089e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59354e+04 -2.85517e+03 -2.58235e+05 6.17128e+02 -1.43576e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55670e+04 -8.80088e+04 9.73931e+05 2.97426e+02 -1.85008e+02 Constr. rmsd 2.94423e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27879999 vol min/aver 0.315! load imb.: force 9.2% pme mesh/force 1.092 Step Time 27880000 55760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50737e+03 2.46152e+04 1.79196e+04 1.79934e+02 3.37933e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57090e+04 -2.72212e+03 -2.57708e+05 6.47624e+02 -1.43472e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53036e+04 -8.81681e+04 9.73896e+05 2.96017e+02 -3.33775e+02 Constr. rmsd 3.23086e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27880999 vol min/aver 0.310! load imb.: force 11.3% pme mesh/force 1.089 Step Time 27881000 55762.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54113e+03 2.48887e+04 1.78593e+04 1.88218e+02 3.33501e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58464e+04 -2.54139e+03 -2.58345e+05 6.19946e+02 -1.43608e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62191e+04 -8.73887e+04 9.74013e+05 3.00917e+02 -4.47170e+02 Constr. rmsd 3.19675e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27881999 vol min/aver 0.314! load imb.: force 11.0% pme mesh/force 1.058 Step Time 27882000 55764.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43573e+03 2.44515e+04 1.78975e+04 1.94280e+02 3.42017e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57424e+04 -2.83165e+03 -2.57911e+05 5.97249e+02 -1.44003e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50804e+04 -8.89230e+04 9.74044e+05 2.94822e+02 -1.98962e+02 Constr. rmsd 3.02509e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27882999 vol min/aver 0.318! load imb.: force 11.6% pme mesh/force 1.083 Step Time 27883000 55766.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47257e+03 2.39648e+04 1.77235e+04 1.76295e+02 3.37208e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60806e+04 -2.08617e+03 -2.59433e+05 6.53982e+02 -1.45075e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48456e+04 -9.02298e+04 9.74131e+05 2.93565e+02 1.78252e+02 Constr. rmsd 3.01606e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27883999 vol min/aver 0.316! load imb.: force 9.1% pme mesh/force 1.092 Step Time 27884000 55768.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63821e+03 2.43079e+04 1.78257e+04 1.59366e+02 3.46998e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59685e+04 -2.25270e+03 -2.58783e+05 6.39424e+02 -1.44027e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49539e+04 -8.90728e+04 9.74131e+05 2.94145e+02 3.44671e+02 Constr. rmsd 3.04313e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27884999 vol min/aver 0.316! load imb.: force 9.7% pme mesh/force 1.092 Step Time 27885000 55770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42455e+03 2.44213e+04 1.77715e+04 1.95506e+02 3.53005e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59809e+04 -2.16445e+03 -2.59675e+05 6.08019e+02 -1.44908e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46771e+04 -9.02305e+04 9.74231e+05 2.92663e+02 5.67936e+02 Constr. rmsd 2.96543e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27885999 vol min/aver 0.326! load imb.: force 10.8% pme mesh/force 1.079 Step Time 27886000 55772.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47767e+03 2.45990e+04 1.79591e+04 2.08113e+02 3.46308e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58756e+04 -1.85651e+03 -2.59464e+05 6.04107e+02 -1.44134e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52451e+04 -8.88891e+04 9.74153e+05 2.95703e+02 -2.54063e+01 Constr. rmsd 2.98809e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27886999 vol min/aver 0.329! load imb.: force 12.7% pme mesh/force 1.088 Step Time 27887000 55774.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55348e+03 2.42985e+04 1.79115e+04 2.11579e+02 3.42882e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58594e+04 -2.41822e+03 -2.58758e+05 6.23706e+02 -1.44290e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48260e+04 -8.94636e+04 9.74158e+05 2.93460e+02 -1.65124e+02 Constr. rmsd 3.06300e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27887999 vol min/aver 0.344! load imb.: force 10.4% pme mesh/force 1.094 Step Time 27888000 55776.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42459e+03 2.43819e+04 1.79000e+04 2.01388e+02 3.37322e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57465e+04 -2.40968e+03 -2.58619e+05 6.15931e+02 -1.44385e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52187e+04 -8.91667e+04 9.74245e+05 2.95562e+02 1.13275e+02 Constr. rmsd 3.03943e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27888999 vol min/aver 0.351! load imb.: force 13.6% pme mesh/force 1.137 Step Time 27889000 55778.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43509e+03 2.43278e+04 1.80859e+04 2.03352e+02 3.56486e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60017e+04 -1.91548e+03 -2.59570e+05 6.38604e+02 -1.44228e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51342e+04 -8.90935e+04 9.74389e+05 2.95110e+02 5.48794e+02 Constr. rmsd 2.99828e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27889999 vol min/aver 0.359! load imb.: force 15.4% pme mesh/force 1.085 Step Time 27890000 55780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47342e+03 2.43838e+04 1.78456e+04 2.04076e+02 3.58770e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59771e+04 -2.62401e+03 -2.58450e+05 6.46691e+02 -1.43955e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61908e+04 -8.77645e+04 9.74276e+05 3.00765e+02 1.10078e+02 Constr. rmsd 3.03875e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27890999 vol min/aver 0.352! load imb.: force 13.4% pme mesh/force 1.054 Step Time 27891000 55782.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50267e+03 2.41573e+04 1.78611e+04 1.99556e+02 3.40301e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58671e+04 -2.77161e+03 -2.57766e+05 6.20827e+02 -1.43926e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52206e+04 -8.87049e+04 9.74201e+05 2.95573e+02 -4.85020e+02 Constr. rmsd 3.07215e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27891999 vol min/aver 0.332! load imb.: force 12.4% pme mesh/force 1.099 Step Time 27892000 55784.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45085e+03 2.46221e+04 1.81534e+04 1.67255e+02 3.56013e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58653e+04 -2.40918e+03 -2.58637e+05 6.15996e+02 -1.43611e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49407e+04 -8.86700e+04 9.74287e+05 2.94074e+02 2.81285e+02 Constr. rmsd 2.98108e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27892999 vol min/aver 0.332! load imb.: force 13.6% pme mesh/force 1.074 Step Time 27893000 55786.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43649e+03 2.41136e+04 1.80640e+04 1.51949e+02 3.34235e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59176e+04 -2.68247e+03 -2.57762e+05 5.70286e+02 -1.43849e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54142e+04 -8.84344e+04 9.74112e+05 2.96609e+02 2.38835e+01 Constr. rmsd 3.03353e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27893999 vol min/aver 0.331! load imb.: force 12.1% pme mesh/force 1.075 Step Time 27894000 55788.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49482e+03 2.40017e+04 1.81341e+04 1.82200e+02 3.40187e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57025e+04 -2.43592e+03 -2.58172e+05 6.03877e+02 -1.44087e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57936e+04 -8.82933e+04 9.74325e+05 2.98639e+02 -5.89134e+01 Constr. rmsd 3.04217e-06 DD step 27894999 vol min/aver 0.358 load imb.: force 14.9% pme mesh/force 1.041 Step Time 27895000 55790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42612e+03 2.42740e+04 1.79662e+04 1.65951e+02 3.41993e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59389e+04 -2.21648e+03 -2.58110e+05 6.34876e+02 -1.43500e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.65696e+04 -8.69305e+04 9.74265e+05 3.02793e+02 1.42278e+02 Constr. rmsd 3.03733e-06 DD step 27895999 vol min/aver 0.334 load imb.: force 10.7% pme mesh/force 1.085 Step Time 27896000 55792.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47198e+03 2.43105e+04 1.80087e+04 2.39711e+02 3.42582e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57952e+04 -2.35215e+03 -2.57987e+05 6.30746e+02 -1.43456e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47511e+04 -8.87052e+04 9.74357e+05 2.93060e+02 -3.55098e+00 Constr. rmsd 2.96601e-06 DD step 27896999 vol min/aver 0.352 load imb.: force 8.8% pme mesh/force 1.083 Step Time 27897000 55794.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39785e+03 2.39120e+04 1.80105e+04 1.79526e+02 3.42676e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61059e+04 -2.21845e+03 -2.58988e+05 5.87899e+02 -1.44586e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43152e+04 -9.02710e+04 9.74395e+05 2.90726e+02 -1.64000e+02 Constr. rmsd 2.89685e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27897999 vol min/aver 0.364! load imb.: force 9.3% pme mesh/force 1.078 Step Time 27898000 55796.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52189e+03 2.44254e+04 1.79525e+04 1.60287e+02 3.40164e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60376e+04 -2.45679e+03 -2.58628e+05 6.03072e+02 -1.43983e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50913e+04 -8.88914e+04 9.74309e+05 2.94880e+02 -2.66347e+02 Constr. rmsd 2.97854e-06 DD step 27898999 vol min/aver 0.368 load imb.: force 10.6% pme mesh/force 1.090 Step Time 27899000 55798.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49629e+03 2.42458e+04 1.80934e+04 1.93697e+02 3.47481e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59271e+04 -2.77747e+03 -2.58924e+05 5.98620e+02 -1.44672e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46945e+04 -8.99774e+04 9.74460e+05 2.92756e+02 -3.34213e+02 Constr. rmsd 2.93120e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27899999 vol min/aver 0.359! load imb.: force 11.8% pme mesh/force 1.121 Step Time 27900000 55800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46844e+03 2.39904e+04 1.79707e+04 2.11689e+02 3.48414e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62585e+04 -2.03160e+03 -2.59603e+05 5.88394e+02 -1.44662e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50704e+04 -8.95918e+04 9.74604e+05 2.94769e+02 4.46118e+02 Constr. rmsd 2.96021e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27900999 vol min/aver 0.352! load imb.: force 10.9% pme mesh/force 1.081 Step Time 27901000 55802.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47606e+03 2.43384e+04 1.79374e+04 1.77636e+02 3.34835e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56334e+04 -2.22768e+03 -2.59103e+05 6.33442e+02 -1.44786e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43607e+04 -9.04256e+04 9.74730e+05 2.90970e+02 -1.04714e+02 Constr. rmsd 2.86031e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27901999 vol min/aver 0.365! load imb.: force 9.4% pme mesh/force 1.099 Step Time 27902000 55804.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33512e+03 2.41151e+04 1.80724e+04 1.80192e+02 3.50096e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57450e+04 -1.68571e+03 -2.59440e+05 6.10274e+02 -1.44566e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45795e+04 -8.99868e+04 9.74750e+05 2.92141e+02 4.83233e+02 Constr. rmsd 2.90770e-06 DD step 27902999 vol min/aver 0.368 load imb.: force 9.7% pme mesh/force 1.108 Step Time 27903000 55806.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48926e+03 2.45017e+04 1.78260e+04 1.82135e+02 3.35142e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55879e+04 -1.97191e+03 -2.59116e+05 6.20839e+02 -1.44528e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50461e+04 -8.94822e+04 9.74624e+05 2.94638e+02 -4.41995e+02 Constr. rmsd 2.99839e-06 DD step 27903999 vol min/aver 0.358 load imb.: force 11.0% pme mesh/force 1.123 Step Time 27904000 55808.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61039e+03 2.43065e+04 1.80606e+04 1.83165e+02 3.42891e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60182e+04 -2.19411e+03 -2.58544e+05 6.34021e+02 -1.43496e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54040e+04 -8.80924e+04 9.74628e+05 2.96554e+02 1.83438e+02 Constr. rmsd 3.14027e-06 DD step 27904999 vol min/aver 0.361 load imb.: force 9.7% pme mesh/force 1.106 Step Time 27905000 55810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49840e+03 2.44811e+04 1.77718e+04 1.89885e+02 3.43419e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56485e+04 -1.87729e+03 -2.58482e+05 6.14311e+02 -1.43721e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50298e+04 -8.86909e+04 9.74635e+05 2.94551e+02 -1.74527e+02 Constr. rmsd 2.98889e-06 DD step 27905999 vol min/aver 0.364 load imb.: force 10.1% pme mesh/force 1.082 Step Time 27906000 55812.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39386e+03 2.39824e+04 1.77831e+04 1.92939e+02 3.47292e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58164e+04 -2.25367e+03 -2.58990e+05 6.29145e+02 -1.44972e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49394e+04 -9.00330e+04 9.74843e+05 2.94067e+02 3.24839e+01 Constr. rmsd 3.15949e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27906999 vol min/aver 0.354! load imb.: force 9.2% pme mesh/force 1.124 Step Time 27907000 55814.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49946e+03 2.40245e+04 1.80077e+04 2.14398e+02 3.37312e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58876e+04 -2.40693e+03 -2.59072e+05 6.92657e+02 -1.44780e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53165e+04 -8.94633e+04 9.75045e+05 2.96086e+02 -5.65357e+01 Constr. rmsd 3.00596e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27907999 vol min/aver 0.359! load imb.: force 8.1% pme mesh/force 1.081 Step Time 27908000 55816.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52695e+03 2.41816e+04 1.78824e+04 1.67904e+02 3.40324e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57788e+04 -2.02148e+03 -2.58966e+05 6.55507e+02 -1.44391e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56708e+04 -8.87202e+04 9.75043e+05 2.97982e+02 3.48497e+02 Constr. rmsd 3.09288e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27908999 vol min/aver 0.381! load imb.: force 9.2% pme mesh/force 1.108 Step Time 27909000 55818.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36608e+03 2.45079e+04 1.79910e+04 1.54737e+02 3.57260e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56920e+04 -1.95558e+03 -2.59026e+05 5.81862e+02 -1.44115e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55431e+04 -8.85719e+04 9.75140e+05 2.97299e+02 4.30778e+02 Constr. rmsd 2.94606e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27909999 vol min/aver 0.360! load imb.: force 8.8% pme mesh/force 1.109 Step Time 27910000 55820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44560e+03 2.41954e+04 1.79178e+04 2.00553e+02 3.38649e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58224e+04 -1.53507e+03 -2.59760e+05 6.68730e+02 -1.44658e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49826e+04 -8.96753e+04 9.75125e+05 2.94298e+02 3.83786e+02 Constr. rmsd 2.98431e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27910999 vol min/aver 0.360! load imb.: force 10.0% pme mesh/force 1.101 Step Time 27911000 55822.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39314e+03 2.42613e+04 1.80200e+04 1.82901e+02 3.44572e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56654e+04 -1.42741e+03 -2.59824e+05 6.04749e+02 -1.44678e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47490e+04 -8.99295e+04 9.75208e+05 2.93048e+02 4.08296e+02 Constr. rmsd 2.87101e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27911999 vol min/aver 0.341! load imb.: force 9.3% pme mesh/force 1.116 Step Time 27912000 55824.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64687e+03 2.46068e+04 1.79920e+04 2.12844e+02 3.55266e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55956e+04 -2.28134e+03 -2.58429e+05 6.08374e+02 -1.43495e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52608e+04 -8.82344e+04 9.75058e+05 2.95788e+02 1.05709e+02 Constr. rmsd 2.88348e-06 DD step 27912999 vol min/aver 0.365 load imb.: force 10.3% pme mesh/force 1.057 Step Time 27913000 55826.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48049e+03 2.44711e+04 1.80383e+04 1.95217e+02 3.41093e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58968e+04 -2.20011e+03 -2.58872e+05 6.53838e+02 -1.43926e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58901e+04 -8.80356e+04 9.75082e+05 2.99156e+02 2.31814e+02 Constr. rmsd 3.09174e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27913999 vol min/aver 0.357! load imb.: force 9.4% pme mesh/force 1.085 Step Time 27914000 55828.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61612e+03 2.44257e+04 1.82008e+04 1.77049e+02 3.44289e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57196e+04 -2.21968e+03 -2.58513e+05 5.99587e+02 -1.43551e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55999e+04 -8.79509e+04 9.75129e+05 2.97603e+02 -2.75215e+02 Constr. rmsd 3.14331e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27914999 vol min/aver 0.370! load imb.: force 13.8% pme mesh/force 1.081 Step Time 27915000 55830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41909e+03 2.42534e+04 1.80973e+04 1.67080e+02 3.38358e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58496e+04 -2.51985e+03 -2.58947e+05 6.20596e+02 -1.44676e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51486e+04 -8.95274e+04 9.75403e+05 2.95187e+02 8.31664e+01 Constr. rmsd 2.98983e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27915999 vol min/aver 0.364! load imb.: force 11.3% pme mesh/force 1.093 Step Time 27916000 55832.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54748e+03 2.46229e+04 1.79415e+04 1.69611e+02 3.39603e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58061e+04 -2.48292e+03 -2.58402e+05 6.89937e+02 -1.43711e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53727e+04 -8.83388e+04 9.75413e+05 2.96387e+02 4.32543e+01 Constr. rmsd 2.91565e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27916999 vol min/aver 0.373! load imb.: force 11.7% pme mesh/force 1.042 Step Time 27917000 55834.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66324e+03 2.46567e+04 1.80638e+04 1.70748e+02 3.32154e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57043e+04 -2.06673e+03 -2.59158e+05 6.12950e+02 -1.44031e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51361e+04 -8.88948e+04 9.75366e+05 2.95120e+02 -2.52101e+02 Constr. rmsd 3.02517e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27917999 vol min/aver 0.354! load imb.: force 7.2% pme mesh/force 1.111 Step Time 27918000 55836.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42104e+03 2.41551e+04 1.80186e+04 1.97867e+02 3.54678e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59046e+04 -2.63896e+03 -2.58729e+05 6.31360e+02 -1.44492e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54342e+04 -8.90582e+04 9.75451e+05 2.96715e+02 -3.97106e+01 Constr. rmsd 3.02197e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27918999 vol min/aver 0.356! load imb.: force 9.0% pme mesh/force 1.091 Step Time 27919000 55838.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35265e+03 2.39288e+04 1.79493e+04 1.56508e+02 3.42541e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58592e+04 -2.21553e+03 -2.58780e+05 6.50306e+02 -1.44674e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49289e+04 -8.97448e+04 9.75434e+05 2.94011e+02 1.05409e+02 Constr. rmsd 3.02658e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27919999 vol min/aver 0.355! load imb.: force 9.2% pme mesh/force 1.062 Step Time 27920000 55840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55795e+03 2.44521e+04 1.80763e+04 2.11333e+02 3.32794e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58281e+04 -2.66049e+03 -2.58455e+05 5.85007e+02 -1.44076e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48263e+04 -8.92501e+04 9.75535e+05 2.93462e+02 -4.72589e+02 Constr. rmsd 2.95724e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27920999 vol min/aver 0.360! load imb.: force 10.8% pme mesh/force 1.088 Step Time 27921000 55842.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35875e+03 2.40812e+04 1.77619e+04 1.77255e+02 3.37264e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61489e+04 -2.37295e+03 -2.59196e+05 6.42371e+02 -1.45026e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49046e+04 -9.01210e+04 9.75499e+05 2.93881e+02 -1.49169e+02 Constr. rmsd 3.13055e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27921999 vol min/aver 0.337! load imb.: force 11.9% pme mesh/force 1.112 Step Time 27922000 55844.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56347e+03 2.39488e+04 1.80563e+04 1.79672e+02 3.54191e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59347e+04 -2.45983e+03 -2.59351e+05 5.86084e+02 -1.45000e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50347e+04 -8.99654e+04 9.75618e+05 2.94577e+02 2.25916e+02 Constr. rmsd 3.01231e-06 DD step 27922999 vol min/aver 0.341 load imb.: force 12.0% pme mesh/force 1.092 Step Time 27923000 55846.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42571e+03 2.37802e+04 1.79285e+04 1.81398e+02 3.45740e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59242e+04 -1.71232e+03 -2.60683e+05 6.33905e+02 -1.46064e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53105e+04 -9.07534e+04 9.75718e+05 2.96054e+02 3.71624e+02 Constr. rmsd 2.92721e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27923999 vol min/aver 0.345! load imb.: force 9.7% pme mesh/force 1.066 Step Time 27924000 55848.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65423e+03 2.40232e+04 1.79949e+04 2.03899e+02 3.54762e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57693e+04 -2.03619e+03 -2.59811e+05 6.38788e+02 -1.45015e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53861e+04 -8.96286e+04 9.75691e+05 2.96458e+02 4.83300e+01 Constr. rmsd 3.04535e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27924999 vol min/aver 0.359! load imb.: force 13.7% pme mesh/force 1.087 Step Time 27925000 55850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46827e+03 2.41986e+04 1.78287e+04 1.75363e+02 3.31157e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57127e+04 -2.02300e+03 -2.58856e+05 6.05737e+02 -1.44578e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51514e+04 -8.94262e+04 9.75629e+05 2.95202e+02 -3.38612e+02 Constr. rmsd 3.12361e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27925999 vol min/aver 0.345! load imb.: force 12.0% pme mesh/force 1.111 Step Time 27926000 55852.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48909e+03 2.46542e+04 1.79949e+04 1.61082e+02 3.36811e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56548e+04 -2.80559e+03 -2.57615e+05 6.16523e+02 -1.43481e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60844e+04 -8.73971e+04 9.75521e+05 3.00196e+02 -1.91203e+02 Constr. rmsd 3.13404e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27926999 vol min/aver 0.358! load imb.: force 12.0% pme mesh/force 1.069 Step Time 27927000 55854.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57148e+03 2.46945e+04 1.78377e+04 1.64711e+02 3.51560e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58404e+04 -2.43027e+03 -2.58189e+05 6.19611e+02 -1.43376e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55939e+04 -8.77817e+04 9.75594e+05 2.97571e+02 -8.84618e+01 Constr. rmsd 2.96794e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27927999 vol min/aver 0.342! load imb.: force 16.8% pme mesh/force 1.032 Step Time 27928000 55856.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50524e+03 2.41409e+04 1.78274e+04 1.95469e+02 3.52624e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58824e+04 -2.44207e+03 -2.58827e+05 6.74087e+02 -1.44517e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52788e+04 -8.92386e+04 9.75521e+05 2.95884e+02 -2.63377e+01 Constr. rmsd 2.94095e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27928999 vol min/aver 0.369! load imb.: force 10.9% pme mesh/force 1.087 Step Time 27929000 55858.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.86635e+03 2.39027e+04 1.78042e+04 1.96324e+02 3.60004e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58415e+04 -1.99908e+03 -2.58630e+05 6.38505e+02 -1.43779e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55395e+04 -8.82398e+04 9.75589e+05 2.97279e+02 -2.97684e+02 Constr. rmsd 2.99199e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27929999 vol min/aver 0.362! load imb.: force 10.3% pme mesh/force 1.135 Step Time 27930000 55860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43100e+03 2.43654e+04 1.79943e+04 1.82095e+02 3.47031e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58253e+04 -2.21610e+03 -2.58909e+05 6.21560e+02 -1.44235e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50237e+04 -8.92117e+04 9.75663e+05 2.94519e+02 1.78870e+02 Constr. rmsd 2.92900e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27930999 vol min/aver 0.358! load imb.: force 10.5% pme mesh/force 1.066 Step Time 27931000 55862.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56954e+03 2.43580e+04 1.80266e+04 1.92638e+02 3.44154e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58835e+04 -1.93966e+03 -2.58993e+05 6.50368e+02 -1.43810e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52757e+04 -8.85345e+04 9.75740e+05 2.95868e+02 1.31361e+02 Constr. rmsd 3.03789e-06 DD step 27931999 vol min/aver 0.360 load imb.: force 10.0% pme mesh/force 1.093 Step Time 27932000 55864.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44173e+03 2.41009e+04 1.79271e+04 1.64020e+02 3.57695e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59927e+04 -2.61177e+03 -2.58674e+05 5.84444e+02 -1.44498e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48032e+04 -8.96951e+04 9.75896e+05 2.93338e+02 -6.72917e+02 Constr. rmsd 3.05739e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27932999 vol min/aver 0.368! load imb.: force 10.8% pme mesh/force 1.083 Step Time 27933000 55866.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41836e+03 2.42379e+04 1.79494e+04 1.98595e+02 3.56943e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59149e+04 -2.07364e+03 -2.59655e+05 6.14978e+02 -1.44825e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48917e+04 -8.99337e+04 9.76064e+05 2.93812e+02 5.61950e+02 Constr. rmsd 2.95695e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27933999 vol min/aver 0.376! load imb.: force 11.7% pme mesh/force 1.100 Step Time 27934000 55868.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41017e+03 2.42392e+04 1.80252e+04 1.82959e+02 3.60722e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57558e+04 -1.66094e+03 -2.59043e+05 6.54289e+02 -1.43829e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53945e+04 -8.84344e+04 9.75964e+05 2.96503e+02 5.52788e+02 Constr. rmsd 3.10778e-06 DD step 27934999 vol min/aver 0.349 load imb.: force 9.4% pme mesh/force 1.144 Step Time 27935000 55870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51515e+03 2.44155e+04 1.82319e+04 2.10448e+02 3.43176e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57682e+04 -2.80131e+03 -2.57946e+05 6.42413e+02 -1.43532e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60985e+04 -8.74334e+04 9.75849e+05 3.00271e+02 -6.77709e+02 Constr. rmsd 2.99590e-06 DD step 27935999 vol min/aver 0.326 load imb.: force 10.6% pme mesh/force 1.079 Step Time 27936000 55872.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40090e+03 2.41985e+04 1.78778e+04 1.70849e+02 3.47698e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58145e+04 -1.42488e+03 -2.60018e+05 6.17362e+02 -1.44886e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51993e+04 -8.96871e+04 9.75811e+05 2.95458e+02 1.93553e+02 Constr. rmsd 3.09214e-06 DD step 27936999 vol min/aver 0.334 load imb.: force 10.6% pme mesh/force 1.108 Step Time 27937000 55874.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55156e+03 2.42593e+04 1.79303e+04 1.89461e+02 3.39396e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57221e+04 -2.30865e+03 -2.59166e+05 6.35272e+02 -1.44793e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45370e+04 -9.02556e+04 9.75985e+05 2.91914e+02 -1.98244e+02 Constr. rmsd 2.88878e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27937999 vol min/aver 0.317! load imb.: force 9.5% pme mesh/force 1.098 Step Time 27938000 55876.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41885e+03 2.44538e+04 1.79729e+04 1.74038e+02 3.48975e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57797e+04 -2.10613e+03 -2.58414e+05 5.76887e+02 -1.43654e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52340e+04 -8.84198e+04 9.76026e+05 2.95644e+02 4.48047e+02 Constr. rmsd 3.09680e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27938999 vol min/aver 0.333! load imb.: force 13.4% pme mesh/force 1.105 Step Time 27939000 55878.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47666e+03 2.39557e+04 1.78615e+04 1.60786e+02 3.57120e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61899e+04 -2.13807e+03 -2.58805e+05 6.50416e+02 -1.44076e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52055e+04 -8.88710e+04 9.75970e+05 2.95491e+02 1.64796e+02 Constr. rmsd 3.16248e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27939999 vol min/aver 0.329! load imb.: force 8.7% pme mesh/force 1.094 Step Time 27940000 55880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57814e+03 2.41080e+04 1.80623e+04 1.88904e+02 3.35010e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57766e+04 -1.47335e+03 -2.59848e+05 6.49308e+02 -1.44608e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55097e+04 -8.90981e+04 9.75945e+05 2.97120e+02 -1.48928e+02 Constr. rmsd 3.04847e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27940999 vol min/aver 0.308! load imb.: force 11.7% pme mesh/force 1.085 Step Time 27941000 55882.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44843e+03 2.42579e+04 1.79680e+04 2.06534e+02 3.49258e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57984e+04 -2.71930e+03 -2.58268e+05 6.45606e+02 -1.44170e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55167e+04 -8.86535e+04 9.75833e+05 2.97157e+02 -4.93742e+02 Constr. rmsd 3.03228e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27941999 vol min/aver 0.338! load imb.: force 11.4% pme mesh/force 1.063 Step Time 27942000 55884.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44811e+03 2.42243e+04 1.80750e+04 2.00127e+02 3.37592e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56929e+04 -2.09036e+03 -2.59009e+05 5.89249e+02 -1.44494e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53601e+04 -8.91339e+04 9.75971e+05 2.96319e+02 -1.13341e+02 Constr. rmsd 3.04260e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27942999 vol min/aver 0.325! load imb.: force 10.2% pme mesh/force 1.126 Step Time 27943000 55886.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45295e+03 2.41682e+04 1.81452e+04 2.02029e+02 3.49940e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57430e+04 -2.61481e+03 -2.57863e+05 6.11336e+02 -1.43656e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52223e+04 -8.84334e+04 9.76063e+05 2.95582e+02 2.41028e+02 Constr. rmsd 2.93812e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27943999 vol min/aver 0.348! load imb.: force 10.6% pme mesh/force 1.079 Step Time 27944000 55888.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38768e+03 2.37631e+04 1.81934e+04 2.14854e+02 3.52923e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56269e+04 -2.82302e+03 -2.58125e+05 6.12354e+02 -1.44620e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55071e+04 -8.91132e+04 9.76141e+05 2.97106e+02 1.66199e+02 Constr. rmsd 3.06701e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27944999 vol min/aver 0.336! load imb.: force 9.2% pme mesh/force 1.125 Step Time 27945000 55890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59031e+03 2.44130e+04 1.80806e+04 1.72105e+02 3.37590e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56436e+04 -1.50777e+03 -2.59805e+05 5.83873e+02 -1.44453e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50284e+04 -8.94251e+04 9.76289e+05 2.94543e+02 -2.08622e+02 Constr. rmsd 2.96253e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27945999 vol min/aver 0.354! load imb.: force 12.2% pme mesh/force 1.074 Step Time 27946000 55892.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47245e+03 2.44098e+04 1.81343e+04 1.54445e+02 3.49790e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56765e+04 -2.83628e+03 -2.58425e+05 6.51086e+02 -1.44265e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57014e+04 -8.85636e+04 9.76331e+05 2.98146e+02 -5.49332e+01 Constr. rmsd 3.00139e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27946999 vol min/aver 0.356! load imb.: force 10.5% pme mesh/force 1.099 Step Time 27947000 55894.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45276e+03 2.41596e+04 1.79852e+04 1.59517e+02 3.48437e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58048e+04 -2.31563e+03 -2.58986e+05 6.11965e+02 -1.44643e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59758e+04 -8.86676e+04 9.76355e+05 2.99614e+02 1.05273e+01 Constr. rmsd 2.96488e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27947999 vol min/aver 0.360! load imb.: force 8.8% pme mesh/force 1.113 Step Time 27948000 55896.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56511e+03 2.42023e+04 1.79708e+04 1.61248e+02 3.33448e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55825e+04 -1.88355e+03 -2.58755e+05 5.79835e+02 -1.44242e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53451e+04 -8.88971e+04 9.76319e+05 2.96239e+02 -1.65049e+02 Constr. rmsd 3.02657e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27948999 vol min/aver 0.352! load imb.: force 10.9% pme mesh/force 1.097 Step Time 27949000 55898.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51257e+03 2.41760e+04 1.79782e+04 1.84040e+02 3.39604e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57834e+04 -2.45323e+03 -2.58944e+05 6.48130e+02 -1.44719e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52575e+04 -8.94611e+04 9.76375e+05 2.95770e+02 -3.78751e+02 Constr. rmsd 3.01341e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27949999 vol min/aver 0.359! load imb.: force 9.2% pme mesh/force 1.117 Step Time 27950000 55900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53507e+03 2.43823e+04 1.80282e+04 1.97886e+02 3.44271e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58871e+04 -2.38419e+03 -2.58885e+05 6.15716e+02 -1.44180e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52584e+04 -8.89221e+04 9.76400e+05 2.95775e+02 -6.41622e+02 Constr. rmsd 3.07187e-06 DD step 27950999 vol min/aver 0.377 load imb.: force 10.0% pme mesh/force 1.117 Step Time 27951000 55902.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47703e+03 2.42696e+04 1.80279e+04 1.90479e+02 3.51516e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58305e+04 -1.97000e+03 -2.58952e+05 6.14912e+02 -1.43996e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59016e+04 -8.80948e+04 9.76607e+05 2.99217e+02 4.31730e+02 Constr. rmsd 3.03722e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27951999 vol min/aver 0.378! load imb.: force 8.7% pme mesh/force 1.108 Step Time 27952000 55904.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43023e+03 2.43949e+04 1.79778e+04 1.66814e+02 3.51674e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56210e+04 -2.95505e+03 -2.57660e+05 6.20416e+02 -1.43887e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56162e+04 -8.82713e+04 9.76616e+05 2.97690e+02 8.54812e+01 Constr. rmsd 2.99456e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27952999 vol min/aver 0.366! load imb.: force 10.8% pme mesh/force 1.107 Step Time 27953000 55906.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35497e+03 2.42561e+04 1.81499e+04 2.14725e+02 3.42603e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55728e+04 -2.68385e+03 -2.58179e+05 5.99718e+02 -1.44289e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48048e+04 -8.94838e+04 9.76722e+05 2.93347e+02 -3.58853e+02 Constr. rmsd 2.87645e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27953999 vol min/aver 0.361! load imb.: force 10.4% pme mesh/force 1.098 Step Time 27954000 55908.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45124e+03 2.42791e+04 1.79634e+04 1.91080e+02 3.42191e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54050e+04 -1.96055e+03 -2.58526e+05 6.22648e+02 -1.44152e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51220e+04 -8.90304e+04 9.76873e+05 2.95045e+02 2.32938e+02 Constr. rmsd 2.94803e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27954999 vol min/aver 0.369! load imb.: force 10.5% pme mesh/force 1.110 Step Time 27955000 55910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52647e+03 2.39174e+04 1.80239e+04 1.99341e+02 3.45392e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58059e+04 -1.98063e+03 -2.59034e+05 6.48673e+02 -1.44439e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57818e+04 -8.86570e+04 9.76869e+05 2.98576e+02 1.17944e+02 Constr. rmsd 3.03456e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27955999 vol min/aver 0.357! load imb.: force 12.4% pme mesh/force 1.091 Step Time 27956000 55912.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50839e+03 2.42921e+04 1.81072e+04 1.93678e+02 3.49543e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56818e+04 -2.37128e+03 -2.58794e+05 6.28289e+02 -1.44258e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53070e+04 -8.89514e+04 9.77021e+05 2.96035e+02 -7.50960e+01 Constr. rmsd 3.03253e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27956999 vol min/aver 0.365! load imb.: force 11.0% pme mesh/force 1.110 Step Time 27957000 55914.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43994e+03 2.42963e+04 1.78748e+04 1.89694e+02 3.40267e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57168e+04 -2.45316e+03 -2.58788e+05 6.17920e+02 -1.44703e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55050e+04 -8.91984e+04 9.77036e+05 2.97095e+02 2.72650e+02 Constr. rmsd 3.03445e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27957999 vol min/aver 0.349! load imb.: force 10.9% pme mesh/force 1.110 Step Time 27958000 55916.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48183e+03 2.45886e+04 1.79013e+04 1.87958e+02 3.49488e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57002e+04 -2.39308e+03 -2.59248e+05 6.16408e+02 -1.44670e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56472e+04 -8.90231e+04 9.76974e+05 2.97856e+02 -5.49788e+01 Constr. rmsd 2.97484e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27958999 vol min/aver 0.359! load imb.: force 10.9% pme mesh/force 1.087 Step Time 27959000 55918.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54172e+03 2.40859e+04 1.79792e+04 2.00512e+02 3.34617e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56706e+04 -3.13045e+03 -2.58328e+05 6.47206e+02 -1.44988e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51490e+04 -8.98387e+04 9.77018e+05 2.95189e+02 -1.42037e+02 Constr. rmsd 3.01063e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27959999 vol min/aver 0.359! load imb.: force 9.2% pme mesh/force 1.135 Step Time 27960000 55920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26012e+03 2.43764e+04 1.79746e+04 1.78113e+02 3.46811e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.52658e+04 -2.50944e+03 -2.58768e+05 6.04495e+02 -1.45150e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45580e+04 -9.05916e+04 9.77143e+05 2.92026e+02 3.57638e+02 Constr. rmsd 3.07141e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27960999 vol min/aver 0.368! load imb.: force 13.7% pme mesh/force 1.108 Step Time 27961000 55922.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41833e+03 2.39315e+04 1.79683e+04 1.63405e+02 3.47858e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54530e+04 -2.08122e+03 -2.59673e+05 5.96420e+02 -1.45745e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46598e+04 -9.10852e+04 9.77149e+05 2.92570e+02 1.73207e+02 Constr. rmsd 2.96400e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27961999 vol min/aver 0.351! load imb.: force 8.8% pme mesh/force 1.111 Step Time 27962000 55924.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41743e+03 2.43215e+04 1.79899e+04 1.73410e+02 3.36562e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54394e+04 -2.89323e+03 -2.58312e+05 6.15993e+02 -1.44882e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48794e+04 -9.00022e+04 9.77284e+05 2.93746e+02 1.10407e+02 Constr. rmsd 2.98185e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27962999 vol min/aver 0.346! load imb.: force 11.2% pme mesh/force 1.095 Step Time 27963000 55926.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51258e+03 2.45270e+04 1.80966e+04 2.38120e+02 3.42258e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54353e+04 -2.20942e+03 -2.59046e+05 6.14708e+02 -1.44408e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49174e+04 -8.94910e+04 9.77250e+05 2.93949e+02 3.49581e+01 Constr. rmsd 2.84325e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27963999 vol min/aver 0.334! load imb.: force 12.5% pme mesh/force 1.091 Step Time 27964000 55928.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53109e+03 2.41871e+04 1.80627e+04 1.77562e+02 3.47768e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55001e+04 -2.30627e+03 -2.58712e+05 6.25847e+02 -1.44456e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50313e+04 -8.94252e+04 9.77295e+05 2.94559e+02 -9.65119e+01 Constr. rmsd 2.96119e-06 DD step 27964999 vol min/aver 0.294 load imb.: force 10.3% pme mesh/force 1.063 Step Time 27965000 55930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55808e+03 2.42144e+04 1.79791e+04 1.88282e+02 3.33848e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55359e+04 -1.46771e+03 -2.60230e+05 6.05814e+02 -1.45277e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49893e+04 -9.02879e+04 9.77325e+05 2.94335e+02 3.58301e+01 Constr. rmsd 2.91160e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27965999 vol min/aver 0.317! load imb.: force 10.9% pme mesh/force 1.112 Step Time 27966000 55932.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49157e+03 2.47293e+04 1.78610e+04 1.55149e+02 3.30850e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56102e+04 -1.87389e+03 -2.59361e+05 6.43720e+02 -1.44436e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50416e+04 -8.93940e+04 9.77315e+05 2.94614e+02 -6.10432e+01 Constr. rmsd 3.04325e-06 DD step 27966999 vol min/aver 0.332 load imb.: force 11.7% pme mesh/force 1.083 Step Time 27967000 55934.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34550e+03 2.47880e+04 1.79472e+04 1.53054e+02 3.47041e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58229e+04 -2.82162e+03 -2.58808e+05 6.31428e+02 -1.44471e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58825e+04 -8.85888e+04 9.77429e+05 2.99115e+02 -3.05601e+01 Constr. rmsd 3.06207e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27967999 vol min/aver 0.362! load imb.: force 9.8% pme mesh/force 1.043 Step Time 27968000 55936.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50021e+03 2.42416e+04 1.78295e+04 1.60693e+02 3.42012e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56983e+04 -2.14451e+03 -2.59213e+05 5.85345e+02 -1.44922e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47242e+04 -9.01979e+04 9.77486e+05 2.92915e+02 -9.38263e+01 Constr. rmsd 2.90127e-06 DD step 27968999 vol min/aver 0.348 load imb.: force 10.2% pme mesh/force 1.081 Step Time 27969000 55938.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54919e+03 2.40968e+04 1.80802e+04 1.85586e+02 3.39565e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57125e+04 -1.56630e+03 -2.59692e+05 6.25514e+02 -1.44613e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54102e+04 -8.92025e+04 9.77379e+05 2.96587e+02 -1.02177e+02 Constr. rmsd 3.02941e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27969999 vol min/aver 0.365! load imb.: force 14.2% pme mesh/force 1.105 Step Time 27970000 55940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48554e+03 2.39317e+04 1.78790e+04 1.82473e+02 3.40941e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58439e+04 -1.80602e+03 -2.60012e+05 6.64331e+02 -1.45422e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46886e+04 -9.07334e+04 9.77377e+05 2.92725e+02 1.87278e+02 Constr. rmsd 2.88286e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 27970999 vol min/aver 0.362! load imb.: force 11.2% pme mesh/force 1.142 Step Time 27971000 55942.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45839e+03 2.44417e+04 1.79501e+04 1.69346e+02 3.42142e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56435e+04 -2.45118e+03 -2.58629e+05 6.43119e+02 -1.44352e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46106e+04 -8.97419e+04 9.77458e+05 2.92307e+02 -3.36724e+02 Constr. rmsd 3.09351e-06 DD step 27971999 vol min/aver 0.361 load imb.: force 14.1% pme mesh/force 1.095 Step Time 27972000 55944.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61959e+03 2.47545e+04 1.79346e+04 2.15199e+02 3.30293e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55895e+04 -2.63907e+03 -2.58334e+05 6.21675e+02 -1.43935e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47179e+04 -8.92176e+04 9.77548e+05 2.92881e+02 -8.66956e+02 Constr. rmsd 2.94843e-06 DD step 27972999 vol min/aver 0.337 load imb.: force 9.3% pme mesh/force 1.097 Step Time 27973000 55946.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58472e+03 2.40979e+04 1.79811e+04 1.52312e+02 3.50657e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57598e+04 -2.31689e+03 -2.58979e+05 6.57265e+02 -1.44557e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59176e+04 -8.86390e+04 9.77487e+05 2.99303e+02 2.76689e+02 Constr. rmsd 2.99070e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27973999 vol min/aver 0.352! load imb.: force 10.8% pme mesh/force 1.111 Step Time 27974000 55948.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37182e+03 2.43226e+04 1.79372e+04 2.44135e+02 3.46322e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60453e+04 -2.93868e+03 -2.58886e+05 6.09458e+02 -1.44831e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56887e+04 -8.91420e+04 9.77610e+05 2.98078e+02 -1.82585e+02 Constr. rmsd 3.23092e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27974999 vol min/aver 0.351! load imb.: force 9.3% pme mesh/force 1.120 Step Time 27975000 55950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49155e+03 2.43958e+04 1.78972e+04 1.70933e+02 3.30214e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59013e+04 -3.01184e+03 -2.58282e+05 6.14117e+02 -1.44521e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53805e+04 -8.91403e+04 9.77627e+05 2.96428e+02 -2.62761e+02 Constr. rmsd 3.03880e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27975999 vol min/aver 0.364! load imb.: force 11.1% pme mesh/force 1.067 Step Time 27976000 55952.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42890e+03 2.43019e+04 1.78660e+04 1.65010e+02 3.35295e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60890e+04 -1.99104e+03 -2.59546e+05 6.42248e+02 -1.44690e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53143e+04 -8.93761e+04 9.77718e+05 2.96074e+02 2.48706e+02 Constr. rmsd 3.06460e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27976999 vol min/aver 0.358! load imb.: force 12.0% pme mesh/force 1.094 Step Time 27977000 55954.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37359e+03 2.40991e+04 1.77002e+04 2.04779e+02 3.42947e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59128e+04 -2.51451e+03 -2.58914e+05 6.17695e+02 -1.45091e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54154e+04 -8.96757e+04 9.77707e+05 2.96615e+02 -1.66688e+02 Constr. rmsd 3.16493e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27977999 vol min/aver 0.378! load imb.: force 6.6% pme mesh/force 1.110 Step Time 27978000 55956.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68927e+03 2.41498e+04 1.78357e+04 1.78465e+02 3.47261e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61168e+04 -2.19562e+03 -2.59206e+05 5.99824e+02 -1.44360e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53641e+04 -8.89955e+04 9.77880e+05 2.96341e+02 -4.80705e+01 Constr. rmsd 3.02170e-06 DD step 27978999 vol min/aver 0.371 load imb.: force 8.7% pme mesh/force 1.146 Step Time 27979000 55958.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55771e+03 2.46668e+04 1.79464e+04 1.95873e+02 3.40324e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59030e+04 -3.10137e+03 -2.57734e+05 6.37196e+02 -1.43525e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56657e+04 -8.78598e+04 9.77740e+05 2.97955e+02 1.41013e+02 Constr. rmsd 3.04733e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27979999 vol min/aver 0.362! load imb.: force 9.5% pme mesh/force 1.126 Step Time 27980000 55960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68237e+03 2.49746e+04 1.79937e+04 1.93900e+02 3.37134e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56865e+04 -1.54932e+03 -2.59374e+05 6.62652e+02 -1.43359e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53923e+04 -8.79664e+04 9.77900e+05 2.96492e+02 -1.23550e+02 Constr. rmsd 2.85612e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27980999 vol min/aver 0.362! load imb.: force 10.6% pme mesh/force 1.088 Step Time 27981000 55962.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52296e+03 2.45196e+04 1.79385e+04 2.23630e+02 3.41885e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59714e+04 -2.90891e+03 -2.58032e+05 6.35115e+02 -1.43711e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54413e+04 -8.82699e+04 9.77741e+05 2.96754e+02 -2.72859e+02 Constr. rmsd 3.15346e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27981999 vol min/aver 0.367! load imb.: force 11.7% pme mesh/force 1.107 Step Time 27982000 55964.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39520e+03 2.41596e+04 1.78337e+04 2.08083e+02 3.45644e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58363e+04 -2.55185e+03 -2.58434e+05 6.14820e+02 -1.44482e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53993e+04 -8.90822e+04 9.77867e+05 2.96529e+02 6.31478e+02 Constr. rmsd 2.98702e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27982999 vol min/aver 0.369! load imb.: force 9.3% pme mesh/force 1.102 Step Time 27983000 55966.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55417e+03 2.44042e+04 1.78281e+04 1.88977e+02 3.43868e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60434e+04 -1.95098e+03 -2.59351e+05 6.54963e+02 -1.44189e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58323e+04 -8.83569e+04 9.77796e+05 2.98847e+02 8.48186e+01 Constr. rmsd 2.98977e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27983999 vol min/aver 0.381! load imb.: force 9.0% pme mesh/force 1.089 Step Time 27984000 55968.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47599e+03 2.44017e+04 1.79849e+04 1.85173e+02 3.50747e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60344e+04 -2.18482e+03 -2.59045e+05 6.49858e+02 -1.43990e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51787e+04 -8.88117e+04 9.77777e+05 2.95348e+02 -6.42525e+01 Constr. rmsd 2.92634e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27984999 vol min/aver 0.370! load imb.: force 10.7% pme mesh/force 1.090 Step Time 27985000 55970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34669e+03 2.44780e+04 1.78109e+04 1.89523e+02 3.54574e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65598e+04 -2.21851e+03 -2.59735e+05 6.84718e+02 -1.44338e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56275e+04 -8.87104e+04 9.78074e+05 2.97750e+02 2.90012e+02 Constr. rmsd 3.10952e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27985999 vol min/aver 0.385! load imb.: force 9.4% pme mesh/force 1.129 Step Time 27986000 55972.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47044e+03 2.45771e+04 1.77714e+04 1.92673e+02 3.32921e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61203e+04 -2.70860e+03 -2.58743e+05 6.23704e+02 -1.44366e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52139e+04 -8.91524e+04 9.77924e+05 2.95537e+02 1.18320e+02 Constr. rmsd 3.01077e-06 DD step 27986999 vol min/aver 0.369 load imb.: force 9.3% pme mesh/force 1.081 Step Time 27987000 55974.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50249e+03 2.43181e+04 1.78593e+04 2.18205e+02 3.44154e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62052e+04 -1.84719e+03 -2.59164e+05 6.38626e+02 -1.43828e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57714e+04 -8.80566e+04 9.78004e+05 2.98521e+02 2.98266e+02 Constr. rmsd 3.03184e-06 DD step 27987999 vol min/aver 0.376 load imb.: force 7.4% pme mesh/force 1.116 Step Time 27988000 55976.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39188e+03 2.44029e+04 1.79324e+04 1.74540e+02 3.39375e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59171e+04 -2.51750e+03 -2.58200e+05 6.07076e+02 -1.43898e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55431e+04 -8.83553e+04 9.77995e+05 2.97299e+02 -2.49111e+02 Constr. rmsd 2.97988e-06 DD step 27988999 vol min/aver 0.362 load imb.: force 10.1% pme mesh/force 1.097 Step Time 27989000 55978.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54928e+03 2.41149e+04 1.78818e+04 1.95150e+02 3.47795e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61905e+04 -2.30166e+03 -2.58718e+05 6.31659e+02 -1.43978e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55733e+04 -8.84047e+04 9.77949e+05 2.97460e+02 5.20793e+02 Constr. rmsd 3.06822e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27989999 vol min/aver 0.359! load imb.: force 9.9% pme mesh/force 1.092 Step Time 27990000 55980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33973e+03 2.43191e+04 1.80270e+04 2.09407e+02 3.50126e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59767e+04 -2.35668e+03 -2.58772e+05 6.09154e+02 -1.44146e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51052e+04 -8.90407e+04 9.78122e+05 2.94954e+02 2.61364e+02 Constr. rmsd 3.06366e-06 DD step 27990999 vol min/aver 0.343 load imb.: force 10.2% pme mesh/force 1.157 Step Time 27991000 55982.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42798e+03 2.40546e+04 1.79377e+04 1.70392e+02 3.61137e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62243e+04 -2.32048e+03 -2.58816e+05 5.94959e+02 -1.44115e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54036e+04 -8.87119e+04 9.78176e+05 2.96552e+02 7.10840e+01 Constr. rmsd 3.06134e-06 DD step 27991999 vol min/aver 0.342 load imb.: force 13.4% pme mesh/force 1.088 Step Time 27992000 55984.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65303e+03 2.43061e+04 1.80915e+04 2.36346e+02 3.38870e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58010e+04 -1.95934e+03 -2.58917e+05 6.47756e+02 -1.43752e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58593e+04 -8.78926e+04 9.78190e+05 2.98991e+02 -1.47250e+02 Constr. rmsd 2.97504e-06 DD step 27992999 vol min/aver 0.347 load imb.: force 10.5% pme mesh/force 1.119 Step Time 27993000 55986.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63967e+03 2.45148e+04 1.79346e+04 1.83259e+02 3.43283e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61418e+04 -1.92692e+03 -2.58700e+05 5.82987e+02 -1.43197e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56356e+04 -8.75615e+04 9.78316e+05 2.97794e+02 4.03863e+02 Constr. rmsd 2.98583e-06 DD step 27993999 vol min/aver 0.351 load imb.: force 9.0% pme mesh/force 1.128 Step Time 27994000 55988.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48988e+03 2.42425e+04 1.79600e+04 1.74760e+02 3.44750e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60032e+04 -2.30995e+03 -2.58982e+05 6.25000e+02 -1.44350e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55203e+04 -8.88293e+04 9.78118e+05 2.97177e+02 1.53983e+01 Constr. rmsd 3.19617e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27994999 vol min/aver 0.344! load imb.: force 11.8% pme mesh/force 1.090 Step Time 27995000 55990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59746e+03 2.40814e+04 1.79338e+04 2.11641e+02 3.46754e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61521e+04 -2.01077e+03 -2.59074e+05 6.28713e+02 -1.44013e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56165e+04 -8.83961e+04 9.78175e+05 2.97691e+02 3.16071e+02 Constr. rmsd 2.99885e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27995999 vol min/aver 0.368! load imb.: force 8.7% pme mesh/force 1.144 Step Time 27996000 55992.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35125e+03 2.37864e+04 1.80259e+04 1.77436e+02 3.40404e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60075e+04 -1.63712e+03 -2.59727e+05 6.49986e+02 -1.44961e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47101e+04 -9.02512e+04 9.78164e+05 2.92840e+02 8.22036e+01 Constr. rmsd 3.02193e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27996999 vol min/aver 0.368! load imb.: force 8.0% pme mesh/force 1.114 Step Time 27997000 55994.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53184e+03 2.43778e+04 1.79949e+04 1.84366e+02 3.47321e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58383e+04 -2.34051e+03 -2.58475e+05 6.32781e+02 -1.43782e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46780e+04 -8.91038e+04 9.78266e+05 2.92668e+02 -1.39023e+02 Constr. rmsd 3.00765e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27997999 vol min/aver 0.355! load imb.: force 12.2% pme mesh/force 1.104 Step Time 27998000 55996.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40118e+03 2.43379e+04 1.81537e+04 1.65117e+02 3.40594e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59241e+04 -1.94086e+03 -2.58879e+05 6.66199e+02 -1.43766e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58213e+04 -8.79447e+04 9.78292e+05 2.98788e+02 1.61646e+02 Constr. rmsd 3.05636e-06 DD step 27998999 vol min/aver 0.348 load imb.: force 9.0% pme mesh/force 1.091 Step Time 27999000 55998.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33025e+03 2.42779e+04 1.79269e+04 1.63805e+02 3.38317e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61045e+04 -2.05062e+03 -2.58723e+05 6.11501e+02 -1.43976e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54093e+04 -8.85664e+04 9.78307e+05 2.96582e+02 -4.94939e+02 Constr. rmsd 3.05402e-06 DD step 27999999 vol min/aver 0.373 load imb.: force 11.1% pme mesh/force 1.096 Step Time 28000000 56000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46826e+03 2.41532e+04 1.80169e+04 2.18218e+02 3.46451e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60422e+04 -2.40125e+03 -2.58716e+05 6.10591e+02 -1.44144e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59462e+04 -8.81973e+04 9.78366e+05 2.99456e+02 2.47008e+01 Constr. rmsd 3.01129e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28000999 vol min/aver 0.374! load imb.: force 12.7% pme mesh/force 1.092 Step Time 28001000 56002.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47052e+03 2.42218e+04 1.78756e+04 2.10023e+02 3.44314e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60190e+04 -2.01139e+03 -2.59155e+05 6.04895e+02 -1.44321e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52739e+04 -8.90475e+04 9.78307e+05 2.95858e+02 3.09258e+02 Constr. rmsd 3.02063e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 28001999 vol min/aver 0.374! load imb.: force 10.5% pme mesh/force 1.115 Step Time 28002000 56004.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51870e+03 2.42950e+04 1.78863e+04 1.72260e+02 3.46234e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60150e+04 -2.70720e+03 -2.58626e+05 5.94731e+02 -1.44389e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49200e+04 -8.94691e+04 9.78314e+05 2.93964e+02 -2.69916e+02 Constr. rmsd 3.01013e-06 DD step 28002999 vol min/aver 0.351 load imb.: force 9.9% pme mesh/force 1.051 Step Time 28003000 56006.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30539e+03 2.42907e+04 1.78184e+04 2.08303e+02 3.42630e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61669e+04 -2.11522e+03 -2.58841e+05 6.81375e+02 -1.44059e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50430e+04 -8.90161e+04 9.78471e+05 2.94622e+02 9.08815e+00 Constr. rmsd 2.93559e-06 DD step 28003999 vol min/aver 0.359 load imb.: force 10.1% pme mesh/force 1.144 Step Time 28004000 56008.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45696e+03 2.39859e+04 1.79525e+04 1.71640e+02 3.47047e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60913e+04 -2.41205e+03 -2.58886e+05 6.36698e+02 -1.44533e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50796e+04 -8.94533e+04 9.78363e+05 2.94818e+02 1.57004e+02 Constr. rmsd 3.05512e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28004999 vol min/aver 0.363! load imb.: force 9.4% pme mesh/force 1.080 Step Time 28005000 56010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45908e+03 2.43006e+04 1.79158e+04 1.73063e+02 3.46246e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62339e+04 -2.44565e+03 -2.58988e+05 6.32347e+02 -1.44256e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56281e+04 -8.86283e+04 9.78541e+05 2.97754e+02 5.82514e+01 Constr. rmsd 3.07891e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28005999 vol min/aver 0.364! load imb.: force 10.9% pme mesh/force 1.098 Step Time 28006000 56012.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59002e+03 2.50204e+04 1.78822e+04 1.84453e+02 3.23622e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59673e+04 -2.53231e+03 -2.58398e+05 6.46473e+02 -1.43403e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56084e+04 -8.77945e+04 9.78659e+05 2.97648e+02 -5.26457e+02 Constr. rmsd 2.95593e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28006999 vol min/aver 0.318! load imb.: force 13.5% pme mesh/force 1.065 Step Time 28007000 56014.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42231e+03 2.43771e+04 1.79719e+04 1.79301e+02 3.44285e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61210e+04 -1.80826e+03 -2.59231e+05 6.61963e+02 -1.43863e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54401e+04 -8.84225e+04 9.78587e+05 2.96747e+02 -3.10151e+00 Constr. rmsd 3.01808e-06 DD step 28007999 vol min/aver 0.316 load imb.: force 9.3% pme mesh/force 1.080 Step Time 28008000 56016.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43249e+03 2.43323e+04 1.80545e+04 1.59401e+02 3.43318e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57971e+04 -2.27212e+03 -2.58514e+05 6.27845e+02 -1.43950e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54294e+04 -8.85202e+04 9.78687e+05 2.96690e+02 3.03785e+01 Constr. rmsd 2.96932e-06 DD step 28008999 vol min/aver 0.365 load imb.: force 12.1% pme mesh/force 1.053 Step Time 28009000 56018.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45797e+03 2.42464e+04 1.80037e+04 1.98414e+02 3.56763e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60864e+04 -1.89649e+03 -2.59486e+05 6.25489e+02 -1.44197e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53319e+04 -8.88648e+04 9.78866e+05 2.96168e+02 2.02406e+02 Constr. rmsd 2.97605e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28009999 vol min/aver 0.357! load imb.: force 13.5% pme mesh/force 1.075 Step Time 28010000 56020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50637e+03 2.44055e+04 1.80295e+04 2.10833e+02 3.55408e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59884e+04 -2.82622e+03 -2.59258e+05 6.27309e+02 -1.44762e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54604e+04 -8.93021e+04 9.78926e+05 2.96856e+02 -9.94977e+01 Constr. rmsd 3.01119e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28010999 vol min/aver 0.361! load imb.: force 8.5% pme mesh/force 1.120 Step Time 28011000 56022.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51718e+03 2.43659e+04 1.79920e+04 1.79769e+02 3.43984e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60282e+04 -2.16835e+03 -2.59311e+05 6.41629e+02 -1.44315e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55309e+04 -8.87838e+04 9.78960e+05 2.97233e+02 8.39364e+01 Constr. rmsd 2.99490e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28011999 vol min/aver 0.363! load imb.: force 12.0% pme mesh/force 1.047 Step Time 28012000 56024.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72891e+03 2.39115e+04 1.78570e+04 1.86420e+02 3.46711e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60391e+04 -1.75521e+03 -2.59494e+05 6.33440e+02 -1.44426e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58406e+04 -8.85854e+04 9.78955e+05 2.98891e+02 -1.26549e+02 Constr. rmsd 3.01330e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28012999 vol min/aver 0.369! load imb.: force 10.2% pme mesh/force 1.103 Step Time 28013000 56026.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47058e+03 2.47503e+04 1.80114e+04 1.63859e+02 3.44312e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58925e+04 -2.35375e+03 -2.58889e+05 6.14627e+02 -1.43896e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57761e+04 -8.81201e+04 9.78901e+05 2.98546e+02 -1.13206e+02 Constr. rmsd 2.94296e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28013999 vol min/aver 0.354! load imb.: force 11.1% pme mesh/force 1.090 Step Time 28014000 56028.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41137e+03 2.42342e+04 1.80460e+04 1.93762e+02 3.39314e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58611e+04 -2.33795e+03 -2.58226e+05 6.58683e+02 -1.43766e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50773e+04 -8.86882e+04 9.78852e+05 2.94805e+02 -1.31738e+02 Constr. rmsd 3.03179e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28014999 vol min/aver 0.362! load imb.: force 15.6% pme mesh/force 1.088 Step Time 28015000 56030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46477e+03 2.46965e+04 1.79294e+04 2.19010e+02 3.35866e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58151e+04 -2.58558e+03 -2.58344e+05 6.44820e+02 -1.43801e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49111e+04 -8.88903e+04 9.79007e+05 2.93916e+02 -1.54135e+02 Constr. rmsd 2.83967e-06 DD step 28015999 vol min/aver 0.368 load imb.: force 11.0% pme mesh/force 1.074 Step Time 28016000 56032.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69279e+03 2.40001e+04 1.79600e+04 1.82129e+02 3.48256e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59829e+04 -2.84331e+03 -2.58951e+05 6.22394e+02 -1.44872e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49579e+04 -8.99136e+04 9.78952e+05 2.94166e+02 -1.21314e+02 Constr. rmsd 2.98179e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28016999 vol min/aver 0.369! load imb.: force 13.7% pme mesh/force 1.070 Step Time 28017000 56034.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50731e+03 2.45303e+04 1.77595e+04 1.91070e+02 3.30719e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58825e+04 -1.91354e+03 -2.59309e+05 5.95865e+02 -1.44449e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46166e+04 -8.98325e+04 9.78980e+05 2.92339e+02 -2.24177e+02 Constr. rmsd 2.96858e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28017999 vol min/aver 0.356! load imb.: force 10.6% pme mesh/force 1.104 Step Time 28018000 56036.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43513e+03 2.43045e+04 1.80234e+04 1.84404e+02 3.48408e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61412e+04 -2.17432e+03 -2.59662e+05 6.38207e+02 -1.44625e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47700e+04 -8.98553e+04 9.79085e+05 2.93161e+02 -1.50451e+02 Constr. rmsd 2.94875e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28018999 vol min/aver 0.337! load imb.: force 10.6% pme mesh/force 1.076 Step Time 28019000 56038.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23842e+03 2.44351e+04 1.78413e+04 1.93171e+02 3.39995e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61302e+04 -1.67003e+03 -2.60040e+05 6.26911e+02 -1.44845e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52628e+04 -8.95822e+04 9.79098e+05 2.95798e+02 -1.47589e+01 Constr. rmsd 2.96859e-06 DD step 28019999 vol min/aver 0.344 load imb.: force 10.4% pme mesh/force 1.072 Step Time 28020000 56040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66703e+03 2.37336e+04 1.78878e+04 2.04305e+02 3.42340e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62977e+04 -2.81577e+03 -2.58679e+05 6.43789e+02 -1.44637e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46452e+04 -8.99916e+04 9.79084e+05 2.92493e+02 -1.96055e+02 Constr. rmsd 3.05965e-06 DD step 28020999 vol min/aver 0.353 load imb.: force 11.2% pme mesh/force 1.111 Step Time 28021000 56042.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47334e+03 2.46167e+04 1.80080e+04 2.07842e+02 3.37877e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58542e+04 -2.53044e+03 -2.58482e+05 6.49443e+02 -1.43824e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49798e+04 -8.88441e+04 9.79277e+05 2.94283e+02 -1.18320e+02 Constr. rmsd 3.07265e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28021999 vol min/aver 0.346! load imb.: force 8.5% pme mesh/force 1.089 Step Time 28022000 56044.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39308e+03 2.49334e+04 1.79244e+04 1.81879e+02 3.48415e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58473e+04 -2.26494e+03 -2.57850e+05 6.21339e+02 -1.42729e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61221e+04 -8.66071e+04 9.79289e+05 3.00398e+02 5.60171e+02 Constr. rmsd 2.99012e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 28022999 vol min/aver 0.350! load imb.: force 9.8% pme mesh/force 1.120 Step Time 28023000 56046.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49758e+03 2.42882e+04 1.78564e+04 2.02937e+02 3.52609e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61126e+04 -2.51308e+03 -2.58587e+05 5.93732e+02 -1.44023e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54641e+04 -8.85590e+04 9.79317e+05 2.96876e+02 3.99011e+01 Constr. rmsd 2.94140e-06 DD step 28023999 vol min/aver 0.359 load imb.: force 11.0% pme mesh/force 1.129 Step Time 28024000 56048.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58775e+03 2.41215e+04 1.79606e+04 1.64737e+02 3.49314e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61650e+04 -2.83482e+03 -2.58721e+05 6.20683e+02 -1.44443e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60345e+04 -8.84081e+04 9.79444e+05 2.99929e+02 -5.70787e+01 Constr. rmsd 2.88838e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28024999 vol min/aver 0.363! load imb.: force 11.1% pme mesh/force 1.074 Step Time 28025000 56050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50543e+03 2.41922e+04 1.78780e+04 2.29786e+02 3.55621e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60145e+04 -2.54101e+03 -2.58967e+05 6.46775e+02 -1.44485e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53389e+04 -8.91460e+04 9.79561e+05 2.96206e+02 4.26131e+02 Constr. rmsd 3.01347e-06 DD step 28025999 vol min/aver 0.358 load imb.: force 13.2% pme mesh/force 1.109 Step Time 28026000 56052.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42530e+03 2.44151e+04 1.78820e+04 1.47004e+02 3.52411e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63953e+04 -2.05215e+03 -2.59946e+05 6.27980e+02 -1.44581e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54198e+04 -8.91615e+04 9.79621e+05 2.96638e+02 3.09658e+02 Constr. rmsd 3.00746e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28026999 vol min/aver 0.349! load imb.: force 10.6% pme mesh/force 1.091 Step Time 28027000 56054.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60554e+03 2.40850e+04 1.79028e+04 2.08996e+02 3.39187e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63967e+04 -2.46285e+03 -2.59070e+05 6.21988e+02 -1.44320e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60973e+04 -8.82223e+04 9.79497e+05 3.00265e+02 -3.90991e+02 Constr. rmsd 2.95927e-06 DD step 28027999 vol min/aver 0.347 load imb.: force 24.0% pme mesh/force 1.021 Step Time 28028000 56056.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47360e+03 2.44057e+04 1.77151e+04 2.15981e+02 3.36453e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65325e+04 -3.11530e+03 -2.58331e+05 6.35741e+02 -1.44103e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51634e+04 -8.89399e+04 9.79486e+05 2.95266e+02 -2.63434e+02 Constr. rmsd 2.97820e-06 DD step 28028999 vol min/aver 0.336 load imb.: force 23.1% pme mesh/force 0.980 Step Time 28029000 56058.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36388e+03 2.42190e+04 1.78768e+04 1.90443e+02 3.44781e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60215e+04 -2.10201e+03 -2.59221e+05 6.26434e+02 -1.44578e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49420e+04 -8.96356e+04 9.79565e+05 2.94081e+02 5.09520e+02 Constr. rmsd 2.92114e-06 DD step 28029999 vol min/aver 0.365 load imb.: force 14.5% pme mesh/force 1.067 Step Time 28030000 56060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.17232e+03 2.46246e+04 1.79680e+04 2.00605e+02 3.37542e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61332e+04 -2.06702e+03 -2.59331e+05 6.63242e+02 -1.44261e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48544e+04 -8.94066e+04 9.79686e+05 2.93612e+02 3.46150e+02 Constr. rmsd 2.97817e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28030999 vol min/aver 0.383! load imb.: force 17.5% pme mesh/force 1.306 Step Time 28031000 56062.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47671e+03 2.44074e+04 1.78462e+04 1.91899e+02 3.44314e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61663e+04 -2.11501e+03 -2.59455e+05 5.86881e+02 -1.44451e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49728e+04 -8.94783e+04 9.79705e+05 2.94246e+02 3.22385e+02 Constr. rmsd 2.95609e-06 DD step 28031999 vol min/aver 0.394 load imb.: force 22.7% pme mesh/force 1.046 Step Time 28032000 56064.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42485e+03 2.42670e+04 1.77995e+04 1.91895e+02 3.46054e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61372e+04 -2.19209e+03 -2.60071e+05 6.13725e+02 -1.45368e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49383e+04 -9.04297e+04 9.79828e+05 2.94062e+02 -1.44624e+02 Constr. rmsd 2.82930e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28032999 vol min/aver 0.350! load imb.: force 13.7% pme mesh/force 1.062 Step Time 28033000 56066.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43974e+03 2.40066e+04 1.78181e+04 2.06639e+02 3.37961e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60920e+04 -2.26906e+03 -2.59408e+05 6.14810e+02 -1.45120e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48522e+04 -9.02678e+04 9.79895e+05 2.93601e+02 8.95966e+01 Constr. rmsd 2.97055e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28033999 vol min/aver 0.359! load imb.: force 10.7% pme mesh/force 1.126 Step Time 28034000 56068.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53270e+03 2.43936e+04 1.78751e+04 1.91800e+02 3.41469e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58462e+04 -2.57541e+03 -2.58477e+05 5.98454e+02 -1.44200e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48850e+04 -8.93151e+04 9.79849e+05 2.93776e+02 3.64737e+02 Constr. rmsd 2.91820e-06 DD step 28034999 vol min/aver 0.365 load imb.: force 15.0% pme mesh/force 1.045 Step Time 28035000 56070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31996e+03 2.45245e+04 1.79326e+04 1.54844e+02 3.40861e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59684e+04 -1.72229e+03 -2.60393e+05 5.85740e+02 -1.45221e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48179e+04 -9.04028e+04 9.79818e+05 2.93417e+02 3.56334e+02 Constr. rmsd 2.96297e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28035999 vol min/aver 0.377! load imb.: force 12.6% pme mesh/force 1.072 Step Time 28036000 56072.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42396e+03 2.44945e+04 1.79098e+04 1.76415e+02 3.40526e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58176e+04 -2.84796e+03 -2.58760e+05 5.99425e+02 -1.44781e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53290e+04 -8.94522e+04 9.79843e+05 2.96153e+02 -2.63262e+02 Constr. rmsd 2.94988e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28036999 vol min/aver 0.357! load imb.: force 12.5% pme mesh/force 1.053 Step Time 28037000 56074.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42585e+03 2.40779e+04 1.81001e+04 2.17581e+02 3.47729e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59263e+04 -2.93082e+03 -2.58227e+05 6.17996e+02 -1.44315e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54808e+04 -8.88344e+04 9.79763e+05 2.96965e+02 -5.25580e+01 Constr. rmsd 2.93143e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28037999 vol min/aver 0.324! load imb.: force 12.7% pme mesh/force 1.097 Step Time 28038000 56076.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42832e+03 2.42053e+04 1.78349e+04 1.99371e+02 3.49466e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60960e+04 -1.82141e+03 -2.60277e+05 6.02249e+02 -1.45238e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47791e+04 -9.04584e+04 9.79824e+05 2.93209e+02 3.55566e+02 Constr. rmsd 2.91509e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28038999 vol min/aver 0.336! load imb.: force 10.4% pme mesh/force 1.127 Step Time 28039000 56078.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53361e+03 2.43379e+04 1.79329e+04 1.64798e+02 3.43771e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62039e+04 -2.28350e+03 -2.59436e+05 6.82484e+02 -1.44426e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46482e+04 -8.97778e+04 9.79932e+05 2.92509e+02 2.30625e+02 Constr. rmsd 2.97773e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 28039999 vol min/aver 0.304! load imb.: force 36.0% pme mesh/force 0.977 Step Time 28040000 56080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60855e+03 2.44490e+04 1.78935e+04 1.83044e+02 3.49728e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60221e+04 -2.31365e+03 -2.59100e+05 6.11015e+02 -1.44149e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55893e+04 -8.85596e+04 9.80007e+05 2.97546e+02 6.52278e+01 Constr. rmsd 3.03360e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28040999 vol min/aver 0.316! load imb.: force 21.5% pme mesh/force 1.040 Step Time 28041000 56082.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44468e+03 2.45557e+04 1.79506e+04 1.63221e+02 3.51991e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59645e+04 -2.01257e+03 -2.58983e+05 6.25308e+02 -1.43772e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47847e+04 -8.89876e+04 9.79991e+05 2.93239e+02 2.39333e+02 Constr. rmsd 2.97322e-06 DD step 28041999 vol min/aver 0.313 load imb.: force 15.4% pme mesh/force 1.049 Step Time 28042000 56084.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55319e+03 2.45903e+04 1.79794e+04 1.75406e+02 3.42836e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57766e+04 -2.85038e+03 -2.57872e+05 6.72380e+02 -1.43547e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57885e+04 -8.77581e+04 9.79934e+05 2.98612e+02 -1.89035e+02 Constr. rmsd 3.00044e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28042999 vol min/aver 0.306! load imb.: force 13.1% pme mesh/force 1.065 Step Time 28043000 56086.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41693e+03 2.44944e+04 1.79488e+04 1.96182e+02 3.50957e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61830e+04 -1.87153e+03 -2.59596e+05 6.73558e+02 -1.44046e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63715e+04 -8.76740e+04 9.79926e+05 3.01732e+02 -9.35760e+01 Constr. rmsd 3.01133e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 28043999 vol min/aver 0.379! load imb.: force 12.6% pme mesh/force 1.056 Step Time 28044000 56088.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59085e+03 2.46849e+04 1.77581e+04 1.49240e+02 3.45743e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60602e+04 -2.71405e+03 -2.58053e+05 6.00467e+02 -1.43466e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56386e+04 -8.78272e+04 9.79997e+05 2.97810e+02 -4.75465e+02 Constr. rmsd 3.00724e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 28044999 vol min/aver 0.359! load imb.: force 16.0% pme mesh/force 1.049 Step Time 28045000 56090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46480e+03 2.45054e+04 1.78335e+04 1.63462e+02 3.45086e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62011e+04 -2.35179e+03 -2.59388e+05 6.08922e+02 -1.44511e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60362e+04 -8.84750e+04 9.80172e+05 2.99938e+02 2.48874e+02 Constr. rmsd 3.02363e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 28045999 vol min/aver 0.373! load imb.: force 10.7% pme mesh/force 1.068 Step Time 28046000 56092.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30775e+03 2.45249e+04 1.80200e+04 1.54915e+02 3.27030e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61318e+04 -2.15384e+03 -2.59696e+05 6.71855e+02 -1.44768e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51797e+04 -8.95887e+04 9.80171e+05 2.95353e+02 -2.96087e+02 Constr. rmsd 3.06557e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 28046999 vol min/aver 0.371! load imb.: force 12.9% pme mesh/force 1.128 Step Time 28047000 56094.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38584e+03 2.40396e+04 1.79324e+04 1.80565e+02 3.40694e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63305e+04 -1.95512e+03 -2.59689e+05 6.38021e+02 -1.44731e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49604e+04 -8.97703e+04 9.80076e+05 2.94180e+02 -1.83976e+02 Constr. rmsd 3.15770e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 28047999 vol min/aver 0.351! load imb.: force 14.1% pme mesh/force 1.057 Step Time 28048000 56096.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50648e+03 2.43394e+04 1.78874e+04 2.11373e+02 3.38359e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62576e+04 -1.60544e+03 -2.60021e+05 6.16338e+02 -1.44424e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49237e+04 -8.95003e+04 9.80210e+05 2.93983e+02 5.25904e+01 Constr. rmsd 2.94671e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28048999 vol min/aver 0.354! load imb.: force 8.3% pme mesh/force 1.078 Step Time 28049000 56098.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39502e+03 2.43306e+04 1.80527e+04 1.94709e+02 3.42937e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64611e+04 -2.51560e+03 -2.59398e+05 6.33154e+02 -1.44417e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56958e+04 -8.87215e+04 9.80350e+05 2.98116e+02 -1.48385e+02 Constr. rmsd 2.97785e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28049999 vol min/aver 0.355! load imb.: force 10.1% pme mesh/force 1.114 Step Time 28050000 56100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51038e+03 2.44301e+04 1.79585e+04 2.01380e+02 3.40937e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60614e+04 -2.47918e+03 -2.58393e+05 6.41409e+02 -1.43660e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53675e+04 -8.82922e+04 9.80254e+05 2.96358e+02 1.48352e+02 Constr. rmsd 2.96668e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 28050999 vol min/aver 0.361! load imb.: force 17.6% pme mesh/force 1.073 Step Time 28051000 56102.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47368e+03 2.40536e+04 1.81097e+04 1.60234e+02 3.46490e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60308e+04 -2.00924e+03 -2.59406e+05 6.63628e+02 -1.44459e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55776e+04 -8.88811e+04 9.80314e+05 2.97483e+02 1.48834e+02 Constr. rmsd 3.03896e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28051999 vol min/aver 0.363! load imb.: force 9.7% pme mesh/force 1.108 Step Time 28052000 56104.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49561e+03 2.40132e+04 1.78724e+04 2.12579e+02 3.48091e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62388e+04 -2.03293e+03 -2.59376e+05 6.30344e+02 -1.44465e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52236e+04 -8.92412e+04 9.80449e+05 2.95589e+02 2.82664e+02 Constr. rmsd 3.06983e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28052999 vol min/aver 0.363! load imb.: force 10.2% pme mesh/force 1.124 Step Time 28053000 56106.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41114e+03 2.43775e+04 1.79866e+04 1.69977e+02 3.28700e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62290e+04 -2.23012e+03 -2.59546e+05 6.42097e+02 -1.44673e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56801e+04 -8.89929e+04 9.80428e+05 2.98032e+02 -4.47826e+02 Constr. rmsd 3.03955e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 28053999 vol min/aver 0.353! load imb.: force 10.6% pme mesh/force 1.045 Step Time 28054000 56108.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67169e+03 2.41850e+04 1.78939e+04 2.06108e+02 3.39197e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59886e+04 -2.13459e+03 -2.58784e+05 5.90920e+02 -1.43990e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50682e+04 -8.89219e+04 9.80518e+05 2.94757e+02 -2.82544e+02 Constr. rmsd 2.98252e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28054999 vol min/aver 0.332! load imb.: force 11.0% pme mesh/force 1.094 Step Time 28055000 56110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48521e+03 2.41205e+04 1.81151e+04 2.05747e+02 3.39620e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61450e+04 -2.63902e+03 -2.59168e+05 6.33672e+02 -1.44706e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48572e+04 -8.98486e+04 9.80484e+05 2.93627e+02 -3.60157e+02 Constr. rmsd 2.94472e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28055999 vol min/aver 0.324! load imb.: force 11.8% pme mesh/force 1.064 Step Time 28056000 56112.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49232e+03 2.45884e+04 1.82091e+04 2.04206e+02 3.46224e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62106e+04 -2.95287e+03 -2.58626e+05 6.61487e+02 -1.43751e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53354e+04 -8.84154e+04 9.80551e+05 2.96187e+02 -2.74662e+02 Constr. rmsd 3.05438e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28056999 vol min/aver 0.330! load imb.: force 11.9% pme mesh/force 1.065 Step Time 28057000 56114.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28942e+03 2.43873e+04 1.81004e+04 1.82792e+02 3.49760e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59405e+04 -2.28349e+03 -2.59047e+05 6.26094e+02 -1.44307e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53278e+04 -8.89788e+04 9.80558e+05 2.96146e+02 3.54865e+02 Constr. rmsd 2.94872e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28057999 vol min/aver 0.335! load imb.: force 14.5% pme mesh/force 1.096 Step Time 28058000 56116.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53213e+03 2.44613e+04 1.80715e+04 1.96438e+02 3.42410e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59465e+04 -2.78337e+03 -2.58186e+05 6.36519e+02 -1.43701e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54890e+04 -8.82118e+04 9.80591e+05 2.97009e+02 1.10069e+02 Constr. rmsd 3.23113e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28058999 vol min/aver 0.341! load imb.: force 9.5% pme mesh/force 1.098 Step Time 28059000 56118.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28418e+03 2.42869e+04 1.80870e+04 1.73291e+02 3.52528e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60162e+04 -2.43885e+03 -2.59440e+05 6.38701e+02 -1.44868e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47738e+04 -9.00939e+04 9.80695e+05 2.93181e+02 2.67230e+00 Constr. rmsd 2.88504e-06 DD step 28059999 vol min/aver 0.343 load imb.: force 10.5% pme mesh/force 1.087 Step Time 28060000 56120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45921e+03 2.42158e+04 1.80864e+04 1.83947e+02 3.49174e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58815e+04 -2.32285e+03 -2.58947e+05 6.64877e+02 -1.44286e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58594e+04 -8.84267e+04 9.80710e+05 2.98991e+02 4.82447e+01 Constr. rmsd 2.99611e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28060999 vol min/aver 0.348! load imb.: force 10.0% pme mesh/force 1.078 Step Time 28061000 56122.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33837e+03 2.44611e+04 1.81685e+04 1.94887e+02 3.46004e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61267e+04 -2.66781e+03 -2.58263e+05 6.48704e+02 -1.43532e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48745e+04 -8.86579e+04 9.80747e+05 2.93720e+02 5.29314e+01 Constr. rmsd 3.02899e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28061999 vol min/aver 0.344! load imb.: force 12.4% pme mesh/force 1.120 Step Time 28062000 56124.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40016e+03 2.42565e+04 1.79886e+04 2.01373e+02 3.42377e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61903e+04 -1.84638e+03 -2.59217e+05 6.48070e+02 -1.43954e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58409e+04 -8.81131e+04 9.80565e+05 2.98893e+02 -1.20833e+02 Constr. rmsd 3.13070e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28062999 vol min/aver 0.327! load imb.: force 10.5% pme mesh/force 1.057 Step Time 28063000 56126.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46199e+03 2.42329e+04 1.77341e+04 2.12313e+02 3.42766e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58725e+04 -2.55633e+03 -2.58758e+05 6.40607e+02 -1.44732e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55629e+04 -8.91693e+04 9.80727e+05 2.97405e+02 1.89831e+02 Constr. rmsd 2.97271e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28063999 vol min/aver 0.365! load imb.: force 7.7% pme mesh/force 1.078 Step Time 28064000 56128.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49439e+03 2.42879e+04 1.79459e+04 1.65263e+02 3.41304e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63315e+04 -1.78284e+03 -2.59470e+05 6.16963e+02 -1.43998e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56878e+04 -8.83102e+04 9.80654e+05 2.98073e+02 1.12259e+02 Constr. rmsd 2.95404e-06 DD step 28064999 vol min/aver 0.351 load imb.: force 9.9% pme mesh/force 1.067 Step Time 28065000 56130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51147e+03 2.44641e+04 1.78564e+04 2.06560e+02 3.42099e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61198e+04 -2.05013e+03 -2.59144e+05 6.08474e+02 -1.44006e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55498e+04 -8.84566e+04 9.80587e+05 2.97335e+02 1.10607e+02 Constr. rmsd 3.02613e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28065999 vol min/aver 0.358! load imb.: force 9.9% pme mesh/force 1.114 Step Time 28066000 56132.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40030e+03 2.46246e+04 1.79619e+04 1.88875e+02 3.40955e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61209e+04 -2.22251e+03 -2.58379e+05 6.26267e+02 -1.43269e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55363e+04 -8.77328e+04 9.80562e+05 2.97262e+02 -2.92008e+02 Constr. rmsd 3.10205e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 28066999 vol min/aver 0.352! load imb.: force 9.6% pme mesh/force 1.065 Step Time 28067000 56134.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47546e+03 2.43953e+04 1.80480e+04 2.08200e+02 3.41101e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59245e+04 -1.83114e+03 -2.58728e+05 6.27725e+02 -1.43468e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49725e+04 -8.84960e+04 9.80695e+05 2.94244e+02 9.41741e+01 Constr. rmsd 2.94605e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 28067999 vol min/aver 0.335! load imb.: force 11.2% pme mesh/force 1.077 Step Time 28068000 56136.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51512e+03 2.40643e+04 1.79811e+04 1.77996e+02 3.36401e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58148e+04 -2.07090e+03 -2.58866e+05 6.37815e+02 -1.44381e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57073e+04 -8.86741e+04 9.80796e+05 2.98178e+02 1.65630e+02 Constr. rmsd 2.96944e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28068999 vol min/aver 0.321! load imb.: force 10.2% pme mesh/force 1.069 Step Time 28069000 56138.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42400e+03 2.42866e+04 1.80265e+04 2.01083e+02 3.39525e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58547e+04 -2.55805e+03 -2.58942e+05 5.86465e+02 -1.44725e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47446e+04 -8.99808e+04 9.80879e+05 2.93025e+02 4.12344e+01 Constr. rmsd 3.00007e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 28069999 vol min/aver 0.336! load imb.: force 8.1% pme mesh/force 1.081 Step Time 28070000 56140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41427e+03 2.43058e+04 1.80015e+04 1.70912e+02 3.38370e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60971e+04 -2.50607e+03 -2.59183e+05 6.48256e+02 -1.44668e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45148e+04 -9.01528e+04 9.80962e+05 2.91795e+02 -3.35144e+02 Constr. rmsd 2.93157e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28070999 vol min/aver 0.336! load imb.: force 8.9% pme mesh/force 1.079 Step Time 28071000 56142.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55344e+03 2.43031e+04 1.80028e+04 2.00694e+02 3.47883e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58317e+04 -2.17640e+03 -2.59272e+05 6.08588e+02 -1.44469e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48660e+04 -8.96032e+04 9.80955e+05 2.93674e+02 -1.87489e+02 Constr. rmsd 3.23976e-06 DD step 28071999 vol min/aver 0.344 load imb.: force 11.2% pme mesh/force 1.061 Step Time 28072000 56144.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41671e+03 2.43197e+04 1.78493e+04 2.41183e+02 3.44319e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58454e+04 -2.25572e+03 -2.59676e+05 6.52080e+02 -1.45164e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55564e+04 -8.96077e+04 9.81103e+05 2.97370e+02 -2.88152e+02 Constr. rmsd 3.04488e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28072999 vol min/aver 0.315! load imb.: force 20.5% pme mesh/force 1.078 Step Time 28073000 56146.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36359e+03 2.45677e+04 1.79462e+04 2.22310e+02 3.40355e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58310e+04 -2.21817e+03 -2.59216e+05 6.54641e+02 -1.44445e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52891e+04 -8.91557e+04 9.81095e+05 2.95939e+02 -2.40439e+02 Constr. rmsd 2.94476e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28073999 vol min/aver 0.337! load imb.: force 17.6% pme mesh/force 1.084 Step Time 28074000 56148.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46141e+03 2.42445e+04 1.80272e+04 1.75349e+02 3.40070e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59006e+04 -1.60719e+03 -2.59826e+05 6.10034e+02 -1.44614e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53926e+04 -8.92212e+04 9.81089e+05 2.96493e+02 2.71035e+02 Constr. rmsd 2.96128e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 28074999 vol min/aver 0.311! load imb.: force 9.4% pme mesh/force 1.091 Step Time 28075000 56150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35397e+03 2.44019e+04 1.81088e+04 1.62425e+02 3.39847e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59094e+04 -2.35642e+03 -2.58565e+05 6.41122e+02 -1.43945e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55934e+04 -8.83520e+04 9.81128e+05 2.97568e+02 9.17283e+01 Constr. rmsd 3.04757e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28075999 vol min/aver 0.324! load imb.: force 13.1% pme mesh/force 1.054 Step Time 28076000 56152.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58595e+03 2.40669e+04 1.80480e+04 1.97842e+02 3.50332e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58078e+04 -2.58376e+03 -2.58642e+05 6.39335e+02 -1.44377e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54193e+04 -8.89575e+04 9.81366e+05 2.96636e+02 -2.21980e+02 Constr. rmsd 3.03397e-06 DD step 28076999 vol min/aver 0.313 load imb.: force 8.9% pme mesh/force 1.110 Step Time 28077000 56154.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63329e+03 2.45321e+04 1.80253e+04 1.83149e+02 3.51796e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56081e+04 -2.03635e+03 -2.59475e+05 6.37853e+02 -1.44374e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53022e+04 -8.90714e+04 9.81231e+05 2.96009e+02 -5.99190e+02 Constr. rmsd 2.84871e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28077999 vol min/aver 0.326! load imb.: force 11.1% pme mesh/force 1.086 Step Time 28078000 56156.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51214e+03 2.44585e+04 1.82520e+04 1.99324e+02 3.49592e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56235e+04 -1.33235e+03 -2.59485e+05 6.31702e+02 -1.43645e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53769e+04 -8.82676e+04 9.81306e+05 2.96409e+02 -6.44727e+00 Constr. rmsd 3.14436e-06 DD step 28078999 vol min/aver 0.320 load imb.: force 8.2% pme mesh/force 1.075 Step Time 28079000 56158.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51974e+03 2.43052e+04 1.79683e+04 1.71406e+02 3.40698e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56263e+04 -2.21808e+03 -2.58952e+05 6.09874e+02 -1.44563e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57289e+04 -8.88338e+04 9.81441e+05 2.98293e+02 -2.38678e+02 Constr. rmsd 3.16412e-06 DD step 28079999 vol min/aver 0.326 load imb.: force 10.7% pme mesh/force 1.087 Step Time 28080000 56160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51646e+03 2.44362e+04 1.80864e+04 2.32825e+02 3.49060e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57487e+04 -2.37341e+03 -2.58538e+05 6.41797e+02 -1.43758e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52415e+04 -8.85165e+04 9.81282e+05 2.95684e+02 3.53687e+01 Constr. rmsd 2.88010e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28080999 vol min/aver 0.327! load imb.: force 9.0% pme mesh/force 1.088 Step Time 28081000 56162.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56208e+03 2.45618e+04 1.80967e+04 1.84526e+02 3.51506e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58579e+04 -2.18743e+03 -2.59689e+05 6.02687e+02 -1.44496e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55287e+04 -8.89675e+04 9.81351e+05 2.97221e+02 2.35413e+02 Constr. rmsd 2.90566e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28081999 vol min/aver 0.324! load imb.: force 12.2% pme mesh/force 1.100 Step Time 28082000 56164.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28729e+03 2.41902e+04 1.79760e+04 1.48234e+02 3.51453e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56521e+04 -2.39289e+03 -2.58886e+05 5.84573e+02 -1.44926e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47505e+04 -9.01752e+04 9.81363e+05 2.93056e+02 3.15354e+02 Constr. rmsd 2.83942e-06 DD step 28082999 vol min/aver 0.336 load imb.: force 12.9% pme mesh/force 1.117 Step Time 28083000 56166.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60697e+03 2.40582e+04 1.79479e+04 1.78512e+02 3.43260e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58412e+04 -2.04849e+03 -2.58925e+05 6.16683e+02 -1.44291e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49372e+04 -8.93543e+04 9.81376e+05 2.94056e+02 -2.27918e+02 Constr. rmsd 2.95653e-06 DD step 28083999 vol min/aver 0.329 load imb.: force 11.0% pme mesh/force 1.087 Step Time 28084000 56168.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42248e+03 2.44955e+04 1.80063e+04 1.92112e+02 3.50867e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56675e+04 -2.21488e+03 -2.58966e+05 6.21333e+02 -1.44267e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50886e+04 -8.91781e+04 9.81341e+05 2.94866e+02 -2.76053e+02 Constr. rmsd 3.17664e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28084999 vol min/aver 0.318! load imb.: force 12.9% pme mesh/force 1.065 Step Time 28085000 56170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47258e+03 2.43346e+04 1.79182e+04 2.10622e+02 3.52517e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58281e+04 -1.54549e+03 -2.59226e+05 6.09351e+02 -1.43873e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48878e+04 -8.89852e+04 9.81433e+05 2.93791e+02 7.60421e+02 Constr. rmsd 2.93921e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 28085999 vol min/aver 0.331! load imb.: force 15.3% pme mesh/force 1.024 Step Time 28086000 56172.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56445e+03 2.41733e+04 1.80231e+04 1.45383e+02 3.45142e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58053e+04 -1.70603e+03 -2.59270e+05 6.24412e+02 -1.44188e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54492e+04 -8.87391e+04 9.81607e+05 2.96796e+02 6.87741e+01 Constr. rmsd 3.01794e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28086999 vol min/aver 0.342! load imb.: force 10.1% pme mesh/force 1.089 Step Time 28087000 56174.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52609e+03 2.44050e+04 1.78784e+04 1.84122e+02 3.46451e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57658e+04 -1.85427e+03 -2.59129e+05 6.57280e+02 -1.44102e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62651e+04 -8.78368e+04 9.81637e+05 3.01163e+02 3.22903e+02 Constr. rmsd 3.08120e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 28087999 vol min/aver 0.336! load imb.: force 8.6% pme mesh/force 1.111 Step Time 28088000 56176.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69318e+03 2.42642e+04 1.80474e+04 2.04062e+02 3.40912e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58329e+04 -2.10644e+03 -2.58988e+05 6.04698e+02 -1.44039e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59452e+04 -8.80939e+04 9.81614e+05 2.99451e+02 -1.61099e+02 Constr. rmsd 3.05563e-06 DD step 28088999 vol min/aver 0.315 load imb.: force 11.5% pme mesh/force 1.073 Step Time 28089000 56178.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46456e+03 2.42611e+04 1.79286e+04 1.65447e+02 3.53773e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58704e+04 -2.36692e+03 -2.58859e+05 6.16452e+02 -1.44382e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51807e+04 -8.92013e+04 9.81675e+05 2.95359e+02 1.33556e+01 Constr. rmsd 3.05523e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 28089999 vol min/aver 0.309! load imb.: force 11.7% pme mesh/force 1.042 Step Time 28090000 56180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38403e+03 2.48809e+04 1.81124e+04 1.75098e+02 3.41563e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56172e+04 -2.00373e+03 -2.58488e+05 6.64187e+02 -1.43243e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51752e+04 -8.80676e+04 9.81704e+05 2.95329e+02 -2.92190e+01 Constr. rmsd 3.03330e-06 DD step 28090999 vol min/aver 0.335 load imb.: force 8.5% pme mesh/force 1.106 Step Time 28091000 56182.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.77252e+03 2.44104e+04 1.80182e+04 1.93955e+02 3.51555e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58170e+04 -1.57877e+03 -2.58940e+05 6.61427e+02 -1.43129e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55994e+04 -8.75301e+04 9.81905e+05 2.97600e+02 2.76076e+02 Constr. rmsd 3.07793e-06 DD step 28091999 vol min/aver 0.325 load imb.: force 10.9% pme mesh/force 1.093 Step Time 28092000 56184.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54037e+03 2.39354e+04 1.80284e+04 1.65398e+02 3.49050e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59661e+04 -2.56363e+03 -2.58283e+05 6.43174e+02 -1.44077e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61784e+04 -8.78987e+04 9.81906e+05 3.00699e+02 1.47978e+02 Constr. rmsd 3.03046e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28092999 vol min/aver 0.336! load imb.: force 11.0% pme mesh/force 1.087 Step Time 28093000 56186.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43526e+03 2.45774e+04 1.79085e+04 2.18124e+02 3.46968e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59525e+04 -2.23862e+03 -2.57924e+05 6.08452e+02 -1.42993e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57105e+04 -8.72824e+04 9.82021e+05 2.98194e+02 1.75731e+02 Constr. rmsd 3.05067e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 28093999 vol min/aver 0.354! load imb.: force 11.5% pme mesh/force 1.082 Step Time 28094000 56188.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39156e+03 2.42452e+04 1.80936e+04 2.15863e+02 3.48853e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59667e+04 -1.94966e+03 -2.59516e+05 6.31913e+02 -1.44432e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49765e+04 -8.94554e+04 9.81995e+05 2.94266e+02 5.00508e+00 Constr. rmsd 2.90379e-06 DD step 28094999 vol min/aver 0.351 load imb.: force 7.8% pme mesh/force 1.076 Step Time 28095000 56190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57746e+03 2.39665e+04 1.78872e+04 1.75902e+02 3.57282e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60794e+04 -2.45846e+03 -2.59486e+05 6.23422e+02 -1.45061e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52975e+04 -8.97639e+04 9.82039e+05 2.95984e+02 -1.12622e+02 Constr. rmsd 3.00124e-06 DD step 28095999 vol min/aver 0.311 load imb.: force 11.3% pme mesh/force 1.071 Step Time 28096000 56192.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39178e+03 2.40583e+04 1.80767e+04 1.40557e+02 3.53616e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59344e+04 -1.89795e+03 -2.59576e+05 6.16154e+02 -1.44720e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45315e+04 -9.01884e+04 9.81934e+05 2.91884e+02 3.23605e+02 Constr. rmsd 2.87199e-06 DD step 28096999 vol min/aver 0.337 load imb.: force 9.9% pme mesh/force 1.075 Step Time 28097000 56194.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55759e+03 2.44248e+04 1.79334e+04 1.83441e+02 3.42299e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60599e+04 -1.43191e+03 -2.60147e+05 6.40147e+02 -1.44357e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46742e+04 -8.96827e+04 9.82049e+05 2.92648e+02 1.01413e+02 Constr. rmsd 2.80634e-06 DD step 28097999 vol min/aver 0.338 load imb.: force 9.8% pme mesh/force 1.109 Step Time 28098000 56196.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35430e+03 2.44730e+04 1.79106e+04 1.81869e+02 3.38388e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56748e+04 -1.55032e+03 -2.60181e+05 6.27587e+02 -1.45125e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49017e+04 -9.02232e+04 9.81850e+05 2.93866e+02 2.06560e+01 Constr. rmsd 2.91672e-06 DD step 28098999 vol min/aver 0.347 load imb.: force 10.2% pme mesh/force 1.088 Step Time 28099000 56198.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67461e+03 2.44465e+04 1.78987e+04 2.10794e+02 3.43515e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60199e+04 -2.11878e+03 -2.59218e+05 6.44370e+02 -1.44007e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56942e+04 -8.83129e+04 9.81924e+05 2.98107e+02 -3.33341e+00 Constr. rmsd 3.08694e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28099999 vol min/aver 0.344! load imb.: force 10.2% pme mesh/force 1.090 Step Time 28100000 56200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25938e+03 2.40940e+04 1.78504e+04 1.93993e+02 3.45565e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62770e+04 -2.83468e+03 -2.58530e+05 6.59844e+02 -1.44575e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51716e+04 -8.94029e+04 9.82006e+05 2.95310e+02 -5.36140e+01 Constr. rmsd 3.09932e-06 DD step 28100999 vol min/aver 0.342 load imb.: force 9.7% pme mesh/force 1.090 Step Time 28101000 56202.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41411e+03 2.41378e+04 1.76552e+04 1.79043e+02 3.47079e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60998e+04 -2.31069e+03 -2.59138e+05 6.05994e+02 -1.44886e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47379e+04 -9.01480e+04 9.82198e+05 2.92988e+02 3.77523e+02 Constr. rmsd 2.93026e-06 DD step 28101999 vol min/aver 0.326 load imb.: force 8.8% pme mesh/force 1.109 Step Time 28102000 56204.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60702e+03 2.38679e+04 1.80051e+04 1.71910e+02 3.42261e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59348e+04 -2.82102e+03 -2.58842e+05 6.08931e+02 -1.45045e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42370e+04 -9.08081e+04 9.82356e+05 2.90307e+02 -1.62255e+02 Constr. rmsd 2.96273e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28102999 vol min/aver 0.315! load imb.: force 9.4% pme mesh/force 1.108 Step Time 28103000 56206.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56866e+03 2.44049e+04 1.79323e+04 1.91773e+02 3.35680e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61445e+04 -2.37755e+03 -2.59492e+05 6.14063e+02 -1.44656e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.40353e+04 -9.06212e+04 9.82432e+05 2.89228e+02 -6.12077e+02 Constr. rmsd 2.81044e-06 DD step 28103999 vol min/aver 0.297 load imb.: force 7.0% pme mesh/force 1.142 Step Time 28104000 56208.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49575e+03 2.47295e+04 1.79219e+04 1.96389e+02 3.41839e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60313e+04 -2.28069e+03 -2.60345e+05 6.31380e+02 -1.45201e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50813e+04 -9.01200e+04 9.82482e+05 2.94827e+02 -1.34153e+02 Constr. rmsd 3.01247e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28104999 vol min/aver 0.317! load imb.: force 9.6% pme mesh/force 1.088 Step Time 28105000 56210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36731e+03 2.43336e+04 1.78311e+04 1.97606e+02 3.59889e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62126e+04 -2.44323e+03 -2.59424e+05 5.83533e+02 -1.44743e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52620e+04 -8.94806e+04 9.82396e+05 2.95794e+02 3.66444e+02 Constr. rmsd 3.07007e-06 DD step 28105999 vol min/aver 0.315 load imb.: force 8.5% pme mesh/force 1.108 Step Time 28106000 56212.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48666e+03 2.43488e+04 1.78298e+04 1.71037e+02 3.52329e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62972e+04 -1.96828e+03 -2.59170e+05 6.04360e+02 -1.43877e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61777e+04 -8.76995e+04 9.82421e+05 3.00695e+02 6.52050e+02 Constr. rmsd 3.04360e-06 DD step 28106999 vol min/aver 0.309 load imb.: force 10.5% pme mesh/force 1.083 Step Time 28107000 56214.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55692e+03 2.43180e+04 1.78853e+04 1.66757e+02 3.39179e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60428e+04 -2.15529e+03 -2.59531e+05 6.02397e+02 -1.44723e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51042e+04 -8.96185e+04 9.82472e+05 2.94949e+02 2.15532e+01 Constr. rmsd 2.97061e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28107999 vol min/aver 0.324! load imb.: force 8.4% pme mesh/force 1.102 Step Time 28108000 56216.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45581e+03 2.43896e+04 1.80244e+04 1.55635e+02 3.45122e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62189e+04 -2.52609e+03 -2.59454e+05 5.82398e+02 -1.44702e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50159e+04 -8.96859e+04 9.82543e+05 2.94477e+02 -3.69763e+02 Constr. rmsd 3.16182e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28108999 vol min/aver 0.318! load imb.: force 7.6% pme mesh/force 1.114 Step Time 28109000 56218.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56848e+03 2.44386e+04 1.79631e+04 1.86979e+02 3.28889e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61092e+04 -2.44016e+03 -2.59426e+05 5.98184e+02 -1.44713e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51443e+04 -8.95689e+04 9.82553e+05 2.95164e+02 -3.81583e+02 Constr. rmsd 2.92901e-06 DD step 28109999 vol min/aver 0.310 load imb.: force 10.0% pme mesh/force 1.124 Step Time 28110000 56220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63484e+03 2.42557e+04 1.80212e+04 1.92824e+02 3.38225e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61022e+04 -2.00821e+03 -2.59357e+05 6.09763e+02 -1.44166e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54943e+04 -8.86721e+04 9.82390e+05 2.97037e+02 -1.00271e+02 Constr. rmsd 3.02386e-06 DD step 28110999 vol min/aver 0.335 load imb.: force 10.0% pme mesh/force 1.104 Step Time 28111000 56222.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39777e+03 2.46223e+04 1.80915e+04 2.10825e+02 3.52236e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62058e+04 -2.61060e+03 -2.59109e+05 6.23475e+02 -1.44046e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61918e+04 -8.78541e+04 9.82641e+05 3.00771e+02 5.22798e+02 Constr. rmsd 2.99204e-06 DD step 28111999 vol min/aver 0.338 load imb.: force 9.2% pme mesh/force 1.136 Step Time 28112000 56224.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47738e+03 2.47863e+04 1.80017e+04 2.05700e+02 3.39530e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60209e+04 -2.86914e+03 -2.58074e+05 5.98214e+02 -1.43457e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56488e+04 -8.78084e+04 9.82543e+05 2.97864e+02 -3.96005e+02 Constr. rmsd 3.05437e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28112999 vol min/aver 0.351! load imb.: force 10.7% pme mesh/force 1.110 Step Time 28113000 56226.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33873e+03 2.49405e+04 1.81552e+04 1.64204e+02 3.41756e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61174e+04 -2.49202e+03 -2.58502e+05 6.02368e+02 -1.43258e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.65843e+04 -8.66742e+04 9.82691e+05 3.02872e+02 4.09590e+02 Constr. rmsd 2.96747e-06 DD step 28113999 vol min/aver 0.347 load imb.: force 12.2% pme mesh/force 1.119 Step Time 28114000 56228.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50960e+03 2.43138e+04 1.81894e+04 1.67058e+02 3.38345e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62003e+04 -1.66860e+03 -2.59765e+05 5.90049e+02 -1.44080e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56959e+04 -8.83837e+04 9.82806e+05 2.98117e+02 4.97872e+02 Constr. rmsd 3.06148e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28114999 vol min/aver 0.343! load imb.: force 6.7% pme mesh/force 1.121 Step Time 28115000 56230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45698e+03 2.43288e+04 1.81005e+04 1.70150e+02 3.44879e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61096e+04 -2.68239e+03 -2.58096e+05 6.08605e+02 -1.43555e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50808e+04 -8.84747e+04 9.82668e+05 2.94824e+02 -2.12613e+02 Constr. rmsd 3.05367e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28115999 vol min/aver 0.342! load imb.: force 10.3% pme mesh/force 1.097 Step Time 28116000 56232.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48475e+03 2.47555e+04 1.79473e+04 1.63342e+02 3.28549e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61523e+04 -2.28648e+03 -2.58668e+05 6.60469e+02 -1.43506e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58182e+04 -8.76875e+04 9.82835e+05 2.98771e+02 -2.14278e+02 Constr. rmsd 2.96534e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 28116999 vol min/aver 0.345! load imb.: force 8.3% pme mesh/force 1.114 Step Time 28117000 56234.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46006e+03 2.44163e+04 1.78483e+04 1.98191e+02 3.51155e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59837e+04 -1.90323e+03 -2.59549e+05 6.38595e+02 -1.44395e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47339e+04 -8.96614e+04 9.82787e+05 2.92967e+02 3.38737e+02 Constr. rmsd 2.98220e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28117999 vol min/aver 0.340! load imb.: force 8.7% pme mesh/force 1.146 Step Time 28118000 56236.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44420e+03 2.46876e+04 1.77783e+04 1.78914e+02 3.36217e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62051e+04 -2.04609e+03 -2.59502e+05 6.03659e+02 -1.44288e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48092e+04 -8.94791e+04 9.82756e+05 2.93370e+02 -2.04621e+02 Constr. rmsd 2.88171e-06 DD step 28118999 vol min/aver 0.352 load imb.: force 13.6% pme mesh/force 1.106 Step Time 28119000 56238.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39133e+03 2.48222e+04 1.80480e+04 2.13765e+02 3.45504e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58203e+04 -2.48629e+03 -2.57942e+05 6.12156e+02 -1.43066e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56374e+04 -8.74286e+04 9.82798e+05 2.97803e+02 -3.49962e+02 Constr. rmsd 3.08328e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28119999 vol min/aver 0.343! load imb.: force 10.9% pme mesh/force 1.114 Step Time 28120000 56240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67667e+03 2.46414e+04 1.78584e+04 1.68227e+02 3.37276e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61625e+04 -2.34557e+03 -2.58466e+05 6.27020e+02 -1.43305e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59516e+04 -8.73532e+04 9.82841e+05 2.99485e+02 -1.45781e+02 Constr. rmsd 3.01558e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28120999 vol min/aver 0.350! load imb.: force 11.7% pme mesh/force 1.134 Step Time 28121000 56242.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50819e+03 2.45697e+04 1.79610e+04 1.65445e+02 3.39856e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57800e+04 -1.92077e+03 -2.58772e+05 6.48660e+02 -1.43661e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59443e+04 -8.77167e+04 9.82962e+05 2.99446e+02 -1.42960e+02 Constr. rmsd 3.20889e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28121999 vol min/aver 0.345! load imb.: force 13.0% pme mesh/force 1.128 Step Time 28122000 56244.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30298e+03 2.42785e+04 1.79549e+04 1.96019e+02 3.54894e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58472e+04 -2.73006e+03 -2.58960e+05 6.16823e+02 -1.44944e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51919e+04 -8.97524e+04 9.83097e+05 2.95419e+02 2.51541e+02 Constr. rmsd 3.02262e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 28122999 vol min/aver 0.344! load imb.: force 12.3% pme mesh/force 1.122 Step Time 28123000 56246.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58610e+03 2.41905e+04 1.79120e+04 1.92766e+02 3.35990e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58374e+04 -1.66275e+03 -2.59646e+05 6.30726e+02 -1.44600e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54189e+04 -8.91808e+04 9.82971e+05 2.96634e+02 2.98023e+01 Constr. rmsd 2.99252e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 28123999 vol min/aver 0.370! load imb.: force 9.9% pme mesh/force 1.102 Step Time 28124000 56248.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59587e+03 2.43318e+04 1.76647e+04 1.82377e+02 3.33801e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59626e+04 -2.41429e+03 -2.59014e+05 6.63886e+02 -1.44689e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53673e+04 -8.93218e+04 9.83069e+05 2.96358e+02 -2.04732e+02 Constr. rmsd 3.00112e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28124999 vol min/aver 0.357! load imb.: force 12.7% pme mesh/force 1.087 Step Time 28125000 56250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36954e+03 2.45581e+04 1.80464e+04 1.92644e+02 3.36294e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59825e+04 -1.73452e+03 -2.59596e+05 6.60373e+02 -1.44158e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51721e+04 -8.89858e+04 9.83161e+05 2.95313e+02 2.21157e+02 Constr. rmsd 3.04972e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28125999 vol min/aver 0.321! load imb.: force 20.9% pme mesh/force 0.993 Step Time 28126000 56252.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48807e+03 2.42931e+04 1.78194e+04 1.88707e+02 3.53349e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61970e+04 -2.58856e+03 -2.58700e+05 6.19258e+02 -1.44150e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53403e+04 -8.88093e+04 9.83128e+05 2.96213e+02 7.70419e+01 Constr. rmsd 3.02784e-06 DD step 28126999 vol min/aver 0.350 load imb.: force 10.5% pme mesh/force 1.102 Step Time 28127000 56254.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61408e+03 2.45568e+04 1.77779e+04 1.91605e+02 3.40206e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58950e+04 -2.29498e+03 -2.58623e+05 6.52305e+02 -1.43828e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54736e+04 -8.83548e+04 9.83020e+05 2.96927e+02 -1.36577e+02 Constr. rmsd 2.95286e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28127999 vol min/aver 0.342! load imb.: force 8.6% pme mesh/force 1.146 Step Time 28128000 56256.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45123e+03 2.47157e+04 1.79301e+04 1.42641e+02 3.33325e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60244e+04 -2.41399e+03 -2.58762e+05 6.44432e+02 -1.43934e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44282e+04 -8.95063e+04 9.83105e+05 2.91331e+02 -1.17435e+01 Constr. rmsd 2.94660e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28128999 vol min/aver 0.331! load imb.: force 9.3% pme mesh/force 1.105 Step Time 28129000 56258.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50265e+03 2.46490e+04 1.78142e+04 1.73281e+02 3.43205e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60342e+04 -2.69186e+03 -2.58840e+05 6.38607e+02 -1.44288e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60815e+04 -8.82061e+04 9.83154e+05 3.00181e+02 -2.59479e+02 Constr. rmsd 2.93799e-06 DD step 28129999 vol min/aver 0.348 load imb.: force 11.5% pme mesh/force 1.109 Step Time 28130000 56260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27221e+03 2.43609e+04 1.78284e+04 1.78107e+02 3.48890e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60050e+04 -2.00328e+03 -2.59219e+05 6.43700e+02 -1.44445e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59921e+04 -8.84531e+04 9.83129e+05 2.99702e+02 2.24831e+02 Constr. rmsd 2.98217e-06 DD step 28130999 vol min/aver 0.344 load imb.: force 12.0% pme mesh/force 1.117 Step Time 28131000 56262.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29563e+03 2.44724e+04 1.79867e+04 1.69497e+02 3.37849e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59452e+04 -2.71082e+03 -2.58971e+05 6.45374e+02 -1.44789e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50086e+04 -8.97801e+04 9.83228e+05 2.94438e+02 -3.34984e+02 Constr. rmsd 2.90071e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28131999 vol min/aver 0.339! load imb.: force 9.1% pme mesh/force 1.119 Step Time 28132000 56264.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45677e+03 2.40175e+04 1.78646e+04 1.86062e+02 3.44408e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61579e+04 -2.68054e+03 -2.58604e+05 6.11917e+02 -1.44545e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50393e+04 -8.95060e+04 9.83238e+05 2.94602e+02 3.86092e+01 Constr. rmsd 2.98236e-06 DD step 28132999 vol min/aver 0.346 load imb.: force 11.3% pme mesh/force 1.080 Step Time 28133000 56266.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70719e+03 2.44330e+04 1.79027e+04 1.90435e+02 3.38591e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60762e+04 -2.78738e+03 -2.58914e+05 6.57588e+02 -1.44348e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48027e+04 -8.95454e+04 9.83277e+05 2.93335e+02 -4.92090e+02 Constr. rmsd 2.95593e-06 DD step 28133999 vol min/aver 0.344 load imb.: force 9.5% pme mesh/force 1.096 Step Time 28134000 56268.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46498e+03 2.41727e+04 1.79377e+04 2.06325e+02 3.47168e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63037e+04 -2.44647e+03 -2.58320e+05 6.52502e+02 -1.43557e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53328e+04 -8.82244e+04 9.83320e+05 2.96173e+02 -8.77574e+01 Constr. rmsd 2.93022e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 28134999 vol min/aver 0.355! load imb.: force 10.9% pme mesh/force 1.120 Step Time 28135000 56270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52434e+03 2.42229e+04 1.80718e+04 2.01663e+02 3.43697e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61443e+04 -1.95761e+03 -2.59650e+05 5.96732e+02 -1.44409e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54755e+04 -8.89340e+04 9.83296e+05 2.96937e+02 -3.66647e+02 Constr. rmsd 2.97221e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28135999 vol min/aver 0.356! load imb.: force 12.5% pme mesh/force 1.108 Step Time 28136000 56272.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45542e+03 2.44468e+04 1.78373e+04 1.98760e+02 3.36916e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63970e+04 -1.84689e+03 -2.59305e+05 5.71056e+02 -1.43877e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55888e+04 -8.82880e+04 9.83232e+05 2.97543e+02 -9.13960e+00 Constr. rmsd 2.99260e-06 DD step 28136999 vol min/aver 0.339 load imb.: force 9.7% pme mesh/force 1.096 Step Time 28137000 56274.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58606e+03 2.46191e+04 1.79042e+04 1.84665e+02 3.42838e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62806e+04 -2.04971e+03 -2.58920e+05 6.33400e+02 -1.43334e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56432e+04 -8.76906e+04 9.83309e+05 2.97834e+02 -2.21016e+02 Constr. rmsd 3.02294e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28137999 vol min/aver 0.337! load imb.: force 12.4% pme mesh/force 1.081 Step Time 28138000 56276.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46073e+03 2.46690e+04 1.80054e+04 2.47430e+02 3.36418e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61892e+04 -2.01401e+03 -2.58933e+05 6.47830e+02 -1.43363e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51187e+04 -8.82441e+04 9.83279e+05 2.95027e+02 -3.60194e+02 Constr. rmsd 3.05007e-06 DD step 28138999 vol min/aver 0.329 load imb.: force 11.2% pme mesh/force 1.074 Step Time 28139000 56278.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40049e+03 2.41479e+04 1.80357e+04 1.71285e+02 3.38225e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61526e+04 -1.88170e+03 -2.59225e+05 6.55077e+02 -1.44161e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49559e+04 -8.92054e+04 9.83266e+05 2.94156e+02 -9.59161e+01 Constr. rmsd 2.92786e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28139999 vol min/aver 0.324! load imb.: force 9.8% pme mesh/force 1.114 Step Time 28140000 56280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52274e+03 2.44066e+04 1.76556e+04 1.93471e+02 3.39643e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61681e+04 -1.66999e+03 -2.58913e+05 6.42513e+02 -1.43598e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51011e+04 -8.84964e+04 9.83592e+05 2.94933e+02 -3.65594e+02 Constr. rmsd 3.10728e-06 DD step 28140999 vol min/aver 0.327 load imb.: force 16.8% pme mesh/force 1.058 Step Time 28141000 56282.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44755e+03 2.41985e+04 1.78686e+04 1.67849e+02 3.49411e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64168e+04 -2.44248e+03 -2.59416e+05 6.59340e+02 -1.44606e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51785e+04 -8.94274e+04 9.83438e+05 2.95347e+02 -1.66838e+02 Constr. rmsd 3.09585e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28141999 vol min/aver 0.353! load imb.: force 15.6% pme mesh/force 1.043 Step Time 28142000 56284.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39865e+03 2.44828e+04 1.78387e+04 2.09511e+02 3.34401e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62451e+04 -1.83169e+03 -2.59208e+05 6.48953e+02 -1.43872e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54554e+04 -8.84162e+04 9.83494e+05 2.96829e+02 1.29409e+02 Constr. rmsd 3.08479e-06 DD step 28142999 vol min/aver 0.348 load imb.: force 18.6% pme mesh/force 1.092 Step Time 28143000 56286.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42636e+03 2.42306e+04 1.79479e+04 1.79796e+02 3.35957e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62464e+04 -1.92863e+03 -2.59391e+05 6.51295e+02 -1.44277e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51672e+04 -8.91101e+04 9.83614e+05 2.95287e+02 1.31762e+02 Constr. rmsd 2.90967e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28143999 vol min/aver 0.365! load imb.: force 17.3% pme mesh/force 1.070 Step Time 28144000 56288.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42057e+03 2.43910e+04 1.78256e+04 1.99899e+02 3.54405e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62959e+04 -2.35776e+03 -2.58608e+05 6.55860e+02 -1.43633e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50619e+04 -8.85708e+04 9.83623e+05 2.94723e+02 2.84454e+02 Constr. rmsd 3.04590e-06 DD step 28144999 vol min/aver 0.349 load imb.: force 18.1% pme mesh/force 1.078 Step Time 28145000 56290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56307e+03 2.44366e+04 1.78099e+04 1.75699e+02 3.46939e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63615e+04 -1.64472e+03 -2.59722e+05 6.61580e+02 -1.43889e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56466e+04 -8.82423e+04 9.83582e+05 2.97852e+02 2.14254e+01 Constr. rmsd 2.93617e-06 DD step 28145999 vol min/aver 0.314 load imb.: force 25.3% pme mesh/force 1.005 Step Time 28146000 56292.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43061e+03 2.44856e+04 1.79197e+04 1.88927e+02 3.55131e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62161e+04 -1.86048e+03 -2.58971e+05 6.07075e+02 -1.43432e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55259e+04 -8.79061e+04 9.83642e+05 2.97206e+02 4.63856e+02 Constr. rmsd 2.96059e-06 DD step 28146999 vol min/aver 0.317 load imb.: force 17.6% pme mesh/force 1.023 Step Time 28147000 56294.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37908e+03 2.43675e+04 1.79001e+04 1.93186e+02 3.43901e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63986e+04 -1.64594e+03 -2.60317e+05 6.17072e+02 -1.44668e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48163e+04 -8.98521e+04 9.83732e+05 2.93408e+02 3.61392e+02 Constr. rmsd 2.90279e-06 DD step 28147999 vol min/aver 0.359 load imb.: force 12.5% pme mesh/force 1.101 Step Time 28148000 56296.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51272e+03 2.42877e+04 1.78945e+04 1.43639e+02 3.41910e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63254e+04 -1.77028e+03 -2.59794e+05 6.55459e+02 -1.44326e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52757e+04 -8.90502e+04 9.83788e+05 2.95867e+02 2.04804e+02 Constr. rmsd 3.06019e-06 DD step 28148999 vol min/aver 0.362 load imb.: force 11.6% pme mesh/force 1.114 Step Time 28149000 56298.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50869e+03 2.43893e+04 1.80058e+04 1.68051e+02 3.33721e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62692e+04 -1.85734e+03 -2.59730e+05 6.22665e+02 -1.44287e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50564e+04 -8.92306e+04 9.83830e+05 2.94693e+02 -4.15073e+01 Constr. rmsd 2.90172e-06 DD step 28149999 vol min/aver 0.345 load imb.: force 20.7% pme mesh/force 1.020 Step Time 28150000 56300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60186e+03 2.41496e+04 1.77424e+04 2.06099e+02 3.36127e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61723e+04 -2.08059e+03 -2.59105e+05 6.35108e+02 -1.44317e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54966e+04 -8.88204e+04 9.83771e+05 2.97050e+02 -4.51683e+02 Constr. rmsd 3.01748e-06 DD step 28150999 vol min/aver 0.371 load imb.: force 15.1% pme mesh/force 1.052 Step Time 28151000 56302.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43240e+03 2.42887e+04 1.78542e+04 1.64719e+02 3.43012e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64439e+04 -1.84425e+03 -2.59327e+05 6.38064e+02 -1.43920e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59965e+04 -8.79231e+04 9.83885e+05 2.99725e+02 2.52387e+02 Constr. rmsd 3.06447e-06 DD step 28151999 vol min/aver 0.379 load imb.: force 9.7% pme mesh/force 1.077 Step Time 28152000 56304.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52594e+03 2.41724e+04 1.78631e+04 2.05615e+02 3.33936e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61283e+04 -2.57768e+03 -2.58922e+05 6.39144e+02 -1.44626e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51508e+04 -8.94752e+04 9.84000e+05 2.95199e+02 -3.67525e+02 Constr. rmsd 2.89923e-06 DD step 28152999 vol min/aver 0.352 load imb.: force 17.8% pme mesh/force 1.044 Step Time 28153000 56306.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44837e+03 2.38638e+04 1.78543e+04 1.71417e+02 3.44023e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61145e+04 -2.26729e+03 -2.59423e+05 6.20096e+02 -1.45177e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44483e+04 -9.07289e+04 9.84060e+05 2.91439e+02 2.60752e+01 Constr. rmsd 2.94115e-06 DD step 28153999 vol min/aver 0.329 load imb.: force 38.6% pme mesh/force 0.969 Step Time 28154000 56308.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51198e+03 2.41761e+04 1.79263e+04 1.72742e+02 3.40867e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61570e+04 -2.71103e+03 -2.59256e+05 6.49736e+02 -1.44965e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46558e+04 -9.03088e+04 9.83960e+05 2.92549e+02 -2.73525e+02 Constr. rmsd 2.93573e-06 DD step 28154999 vol min/aver 0.342 load imb.: force 22.0% pme mesh/force 1.008 Step Time 28155000 56310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53197e+03 2.40281e+04 1.80355e+04 1.66612e+02 3.39862e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62921e+04 -2.48732e+03 -2.59156e+05 6.35886e+02 -1.44555e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55996e+04 -8.89552e+04 9.84067e+05 2.97601e+02 -1.25898e+02 Constr. rmsd 3.06327e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28155999 vol min/aver 0.330! load imb.: force 17.0% pme mesh/force 1.040 Step Time 28156000 56312.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52896e+03 2.44766e+04 1.77524e+04 1.65606e+02 3.37751e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62419e+04 -2.14014e+03 -2.58785e+05 6.05213e+02 -1.43777e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48604e+04 -8.89165e+04 9.84027e+05 2.93645e+02 -1.10779e+02 Constr. rmsd 2.98671e-06 DD step 28156999 vol min/aver 0.303 load imb.: force 15.3% pme mesh/force 1.175 Step Time 28157000 56314.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61825e+03 2.44057e+04 1.78103e+04 1.82352e+02 3.46553e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63902e+04 -2.43961e+03 -2.58874e+05 6.91583e+02 -1.43750e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52296e+04 -8.85206e+04 9.84064e+05 2.95621e+02 -3.88312e+02 Constr. rmsd 3.06059e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28157999 vol min/aver 0.332! load imb.: force 16.6% pme mesh/force 1.113 Step Time 28158000 56316.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54575e+03 2.40733e+04 1.78095e+04 1.63656e+02 3.46272e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62549e+04 -1.45666e+03 -2.59785e+05 6.17262e+02 -1.44314e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55968e+04 -8.87175e+04 9.84004e+05 2.97586e+02 -1.53758e+02 Constr. rmsd 3.03819e-06 DD step 28158999 vol min/aver 0.313 load imb.: force 11.5% pme mesh/force 1.093 Step Time 28159000 56318.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29030e+03 2.47578e+04 1.77796e+04 1.49970e+02 3.53330e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64723e+04 -1.08436e+03 -2.59712e+05 6.57976e+02 -1.43155e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56020e+04 -8.75533e+04 9.84029e+05 2.97614e+02 5.55074e+02 Constr. rmsd 3.02673e-06 DD step 28159999 vol min/aver 0.334 load imb.: force 15.1% pme mesh/force 1.064 Step Time 28160000 56320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32563e+03 2.44143e+04 1.79216e+04 1.88787e+02 3.48051e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64419e+04 -2.40606e+03 -2.58316e+05 6.25226e+02 -1.43324e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51258e+04 -8.81982e+04 9.84048e+05 2.95065e+02 1.07761e+02 Constr. rmsd 3.13597e-06 DD step 28160999 vol min/aver 0.337 load imb.: force 21.6% pme mesh/force 1.055 Step Time 28161000 56322.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62941e+03 2.44788e+04 1.77676e+04 1.82815e+02 3.42964e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65554e+04 -1.80509e+03 -2.59516e+05 5.96621e+02 -1.43681e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61726e+04 -8.75084e+04 9.84287e+05 3.00668e+02 1.05672e+02 Constr. rmsd 2.96284e-06 DD step 28161999 vol min/aver 0.338 load imb.: force 20.0% pme mesh/force 1.009 Step Time 28162000 56324.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62511e+03 2.45529e+04 1.78666e+04 1.59890e+02 3.37560e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62305e+04 -1.81921e+03 -2.59729e+05 6.50879e+02 -1.44086e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57371e+04 -8.83493e+04 9.84338e+05 2.98337e+02 -7.02693e+01 Constr. rmsd 2.89381e-06 DD step 28162999 vol min/aver 0.301 load imb.: force 9.3% pme mesh/force 1.112 Step Time 28163000 56326.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42625e+03 2.39847e+04 1.80267e+04 1.59713e+02 3.42845e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62859e+04 -2.03577e+03 -2.59613e+05 6.40492e+02 -1.44697e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56664e+04 -8.90305e+04 9.84165e+05 2.97958e+02 7.11007e+01 Constr. rmsd 3.03424e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28163999 vol min/aver 0.291! load imb.: force 29.4% pme mesh/force 0.918 Step Time 28164000 56328.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46090e+03 2.44479e+04 1.78304e+04 1.68258e+02 3.39795e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64192e+04 -1.68583e+03 -2.59764e+05 6.08207e+02 -1.44117e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48784e+04 -8.92383e+04 9.84475e+05 2.93741e+02 1.29161e+02 Constr. rmsd 2.95565e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28164999 vol min/aver 0.338! load imb.: force 25.1% pme mesh/force 0.979 Step Time 28165000 56330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46775e+03 2.44502e+04 1.78980e+04 1.94716e+02 3.45684e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61792e+04 -2.19193e+03 -2.59214e+05 6.35777e+02 -1.44124e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54974e+04 -8.86262e+04 9.84451e+05 2.97054e+02 -3.03050e+02 Constr. rmsd 2.96711e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28165999 vol min/aver 0.290! load imb.: force 16.9% pme mesh/force 1.062 Step Time 28166000 56332.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45729e+03 2.41002e+04 1.77338e+04 1.74246e+02 3.34781e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62474e+04 -1.21709e+03 -2.60043e+05 6.12112e+02 -1.44587e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52134e+04 -8.93740e+04 9.84530e+05 2.95534e+02 2.66798e+02 Constr. rmsd 2.95882e-06 DD step 28166999 vol min/aver 0.308 load imb.: force 15.1% pme mesh/force 1.009 Step Time 28167000 56334.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57859e+03 2.45617e+04 1.78113e+04 1.75465e+02 3.33592e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63645e+04 -2.55486e+03 -2.58394e+05 6.10473e+02 -1.43511e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53763e+04 -8.81346e+04 9.84386e+05 2.96406e+02 -1.01091e+03 Constr. rmsd 2.98854e-06 DD step 28167999 vol min/aver 0.306 load imb.: force 8.1% pme mesh/force 1.080 Step Time 28168000 56336.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53269e+03 2.45121e+04 1.79195e+04 1.97050e+02 3.47659e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65448e+04 -2.11099e+03 -2.59309e+05 5.83721e+02 -1.43654e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48177e+04 -8.88358e+04 9.84652e+05 2.93416e+02 -2.86612e+02 Constr. rmsd 2.92457e-06 DD step 28168999 vol min/aver 0.331 load imb.: force 22.5% pme mesh/force 1.004 Step Time 28169000 56338.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45807e+03 2.44960e+04 1.80169e+04 1.99252e+02 3.39203e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61463e+04 -2.08085e+03 -2.59277e+05 6.07941e+02 -1.44041e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55490e+04 -8.84924e+04 9.84532e+05 2.97330e+02 3.76842e+01 Constr. rmsd 2.98184e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 28169999 vol min/aver 0.396! load imb.: force 20.7% pme mesh/force 0.994 Step Time 28170000 56340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55712e+03 2.38177e+04 1.79634e+04 2.05532e+02 3.53363e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60409e+04 -1.87382e+03 -2.59246e+05 6.35789e+02 -1.44366e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53596e+04 -8.90064e+04 9.84590e+05 2.96316e+02 3.06674e+02 Constr. rmsd 3.00985e-06 DD step 28170999 vol min/aver 0.355 load imb.: force 21.1% pme mesh/force 1.003 Step Time 28171000 56342.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45186e+03 2.40564e+04 1.79735e+04 1.65832e+02 3.43978e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61032e+04 -1.13404e+03 -2.59806e+05 6.67744e+02 -1.44082e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52941e+04 -8.87878e+04 9.84690e+05 2.95966e+02 7.67401e+02 Constr. rmsd 2.96186e-06 DD step 28171999 vol min/aver 0.383 load imb.: force 27.2% pme mesh/force 0.982 Step Time 28172000 56344.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53667e+03 2.39750e+04 1.79270e+04 1.91733e+02 3.47825e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61878e+04 -2.55264e+03 -2.58658e+05 6.09425e+02 -1.44304e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56050e+04 -8.86993e+04 9.84631e+05 2.97630e+02 -1.52310e+02 Constr. rmsd 3.08290e-06 DD step 28172999 vol min/aver 0.379 load imb.: force 13.3% pme mesh/force 1.076 Step Time 28173000 56346.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66898e+03 2.48195e+04 1.78746e+04 1.92362e+02 3.37939e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62267e+04 -2.00615e+03 -2.58552e+05 6.12505e+02 -1.42784e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55664e+04 -8.72177e+04 9.84635e+05 2.97423e+02 -1.19364e+02 Constr. rmsd 3.04710e-06 DD step 28173999 vol min/aver 0.384 load imb.: force 10.5% pme mesh/force 1.067 Step Time 28174000 56348.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49052e+03 2.44656e+04 1.80426e+04 1.94269e+02 3.39666e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64165e+04 -2.10968e+03 -2.59138e+05 6.42942e+02 -1.43599e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57078e+04 -8.78910e+04 9.84706e+05 2.98180e+02 2.54342e+02 Constr. rmsd 3.00066e-06 DD step 28174999 vol min/aver 0.383 load imb.: force 12.1% pme mesh/force 1.021 Step Time 28175000 56350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50978e+03 2.41190e+04 1.79133e+04 2.46938e+02 3.37050e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61305e+04 -2.46472e+03 -2.58322e+05 6.06286e+02 -1.43890e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52466e+04 -8.86436e+04 9.84738e+05 2.95711e+02 -2.13126e+01 Constr. rmsd 3.19121e-06 DD step 28175999 vol min/aver 0.353 load imb.: force 21.2% pme mesh/force 1.000 Step Time 28176000 56352.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51208e+03 2.46563e+04 1.79212e+04 1.56604e+02 3.45465e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62735e+04 -2.82967e+03 -2.58674e+05 6.20615e+02 -1.43909e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54814e+04 -8.84277e+04 9.84996e+05 2.96968e+02 -1.76786e+02 Constr. rmsd 3.10867e-06 DD step 28176999 vol min/aver 0.385 load imb.: force 23.3% pme mesh/force 0.988 Step Time 28177000 56354.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53048e+03 2.42525e+04 1.79157e+04 1.61528e+02 3.41332e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63171e+04 -2.29862e+03 -2.59392e+05 6.26332e+02 -1.44474e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51370e+04 -8.93369e+04 9.85087e+05 2.95125e+02 1.57355e+01 Constr. rmsd 2.95843e-06 DD step 28177999 vol min/aver 0.359 load imb.: force 11.5% pme mesh/force 1.067 Step Time 28178000 56356.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60317e+03 2.41866e+04 1.78329e+04 1.93651e+02 3.41744e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60129e+04 -1.52488e+03 -2.59866e+05 6.80184e+02 -1.44464e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54922e+04 -8.89713e+04 9.84941e+05 2.97026e+02 1.06062e+02 Constr. rmsd 2.93396e-06 DD step 28178999 vol min/aver 0.373 load imb.: force 18.0% pme mesh/force 1.074 Step Time 28179000 56358.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38559e+03 2.43830e+04 1.78424e+04 1.71632e+02 3.38164e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61404e+04 -2.04442e+03 -2.59360e+05 6.27484e+02 -1.44472e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52508e+04 -8.92213e+04 9.85105e+05 2.95734e+02 9.10188e+01 Constr. rmsd 3.00640e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28179999 vol min/aver 0.388! load imb.: force 10.9% pme mesh/force 1.054 Step Time 28180000 56360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48034e+03 2.42406e+04 1.77809e+04 1.55172e+02 3.38565e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62657e+04 -2.03215e+03 -2.58746e+05 6.68996e+02 -1.43801e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62028e+04 -8.75984e+04 9.85020e+05 3.00830e+02 1.40424e+02 Constr. rmsd 3.03222e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28180999 vol min/aver 0.379! load imb.: force 12.3% pme mesh/force 0.998 Step Time 28181000 56362.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39063e+03 2.44223e+04 1.79463e+04 1.88945e+02 3.38291e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60985e+04 -2.84740e+03 -2.57514e+05 6.22966e+02 -1.43309e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52881e+04 -8.80208e+04 9.85020e+05 2.95934e+02 -1.88366e+02 Constr. rmsd 2.95785e-06 DD step 28181999 vol min/aver 0.379 load imb.: force 11.4% pme mesh/force 1.101 Step Time 28182000 56364.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48990e+03 2.43680e+04 1.78214e+04 2.18177e+02 3.47391e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63780e+04 -2.42277e+03 -2.58322e+05 6.48353e+02 -1.43347e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62349e+04 -8.71116e+04 9.85111e+05 3.01002e+02 -9.89521e+01 Constr. rmsd 2.95808e-06 DD step 28182999 vol min/aver 0.349 load imb.: force 16.9% pme mesh/force 1.013 Step Time 28183000 56366.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44740e+03 2.42949e+04 1.80317e+04 2.07418e+02 3.45739e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61438e+04 -2.18974e+03 -2.58425e+05 6.11131e+02 -1.43421e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49493e+04 -8.84721e+04 9.85098e+05 2.94120e+02 3.55294e+02 Constr. rmsd 2.93244e-06 DD step 28183999 vol min/aver 0.336 load imb.: force 25.0% pme mesh/force 1.001 Step Time 28184000 56368.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45553e+03 2.42418e+04 1.80477e+04 2.08016e+02 3.45121e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61945e+04 -1.65875e+03 -2.59469e+05 6.00652e+02 -1.43929e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48549e+04 -8.90740e+04 9.85119e+05 2.93615e+02 3.79721e+01 Constr. rmsd 2.97775e-06 DD step 28184999 vol min/aver 0.403 load imb.: force 13.0% pme mesh/force 1.110 Step Time 28185000 56370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50360e+03 2.44599e+04 1.80561e+04 2.08926e+02 3.41815e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60012e+04 -2.62794e+03 -2.58553e+05 6.17182e+02 -1.43915e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52973e+04 -8.86180e+04 9.85178e+05 2.95983e+02 -2.94384e+01 Constr. rmsd 3.00219e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28185999 vol min/aver 0.360! load imb.: force 18.1% pme mesh/force 1.005 Step Time 28186000 56372.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62526e+03 2.45081e+04 1.78554e+04 2.30741e+02 3.43277e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61776e+04 -2.09434e+03 -2.59283e+05 6.09453e+02 -1.43938e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47362e+04 -8.92020e+04 9.85239e+05 2.92980e+02 -2.78214e+02 Constr. rmsd 2.88074e-06 DD step 28186999 vol min/aver 0.369 load imb.: force 18.7% pme mesh/force 1.013 Step Time 28187000 56374.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40578e+03 2.43905e+04 1.78201e+04 1.51070e+02 3.35098e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63595e+04 -2.00016e+03 -2.60507e+05 5.88122e+02 -1.45441e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45008e+04 -9.09403e+04 9.85222e+05 2.91719e+02 -9.39682e+01 Constr. rmsd 2.94898e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28187999 vol min/aver 0.399! load imb.: force 16.7% pme mesh/force 1.073 Step Time 28188000 56376.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53205e+03 2.39843e+04 1.77562e+04 2.10344e+02 3.43906e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63789e+04 -2.37781e+03 -2.59392e+05 5.94749e+02 -1.44874e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46070e+04 -9.02669e+04 9.85324e+05 2.92288e+02 -3.79291e+02 Constr. rmsd 2.98374e-06 DD step 28188999 vol min/aver 0.373 load imb.: force 14.0% pme mesh/force 1.079 Step Time 28189000 56378.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57829e+03 2.43808e+04 1.78471e+04 1.97203e+02 3.34524e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64274e+04 -2.56124e+03 -2.59602e+05 6.07173e+02 -1.44780e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48898e+04 -8.98904e+04 9.85358e+05 2.93802e+02 -3.86782e+02 Constr. rmsd 2.98473e-06 DD step 28189999 vol min/aver 0.361 load imb.: force 19.9% pme mesh/force 1.007 Step Time 28190000 56380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37524e+03 2.43812e+04 1.78840e+04 1.67070e+02 3.45046e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63636e+04 -1.74601e+03 -2.59875e+05 6.71314e+02 -1.44328e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48174e+04 -8.95103e+04 9.85434e+05 2.93414e+02 2.91244e+02 Constr. rmsd 2.99813e-06 DD step 28190999 vol min/aver 0.397 load imb.: force 16.4% pme mesh/force 1.103 Step Time 28191000 56382.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49349e+03 2.38929e+04 1.79332e+04 1.57002e+02 3.45784e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63133e+04 -2.58399e+03 -2.58736e+05 5.98075e+02 -1.44475e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50176e+04 -8.94571e+04 9.85328e+05 2.94486e+02 2.99375e+02 Constr. rmsd 2.99410e-06 DD step 28191999 vol min/aver 0.394 load imb.: force 12.4% pme mesh/force 1.078 Step Time 28192000 56384.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58847e+03 2.44696e+04 1.79306e+04 1.64967e+02 3.45769e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63406e+04 -1.95391e+03 -2.59405e+05 6.29234e+02 -1.43777e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51773e+04 -8.86001e+04 9.85326e+05 2.95341e+02 1.44967e+02 Constr. rmsd 3.21061e-06 DD step 28192999 vol min/aver 0.347 load imb.: force 18.1% pme mesh/force 1.032 Step Time 28193000 56386.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49722e+03 2.41072e+04 1.78520e+04 1.73897e+02 3.45656e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61190e+04 -1.15154e+03 -2.60067e+05 6.62573e+02 -1.44350e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52823e+04 -8.90678e+04 9.85390e+05 2.95903e+02 2.98329e+02 Constr. rmsd 2.96297e-06 DD step 28193999 vol min/aver 0.376 load imb.: force 14.8% pme mesh/force 1.042 Step Time 28194000 56388.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52921e+03 2.41752e+04 1.77362e+04 1.88638e+02 3.47782e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66000e+04 -2.12266e+03 -2.59403e+05 6.25768e+02 -1.44192e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55215e+04 -8.86709e+04 9.85331e+05 2.97183e+02 5.88445e+01 Constr. rmsd 3.09204e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 28194999 vol min/aver 0.357! load imb.: force 15.2% pme mesh/force 1.025 Step Time 28195000 56390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44647e+03 2.41452e+04 1.79113e+04 1.57283e+02 3.30721e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61933e+04 -2.44000e+03 -2.59020e+05 6.89968e+02 -1.44609e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48304e+04 -8.97787e+04 9.85370e+05 2.93484e+02 -4.74035e+02 Constr. rmsd 2.87901e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28195999 vol min/aver 0.382! load imb.: force 11.0% pme mesh/force 1.062 Step Time 28196000 56392.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42676e+03 2.41301e+04 1.80726e+04 1.71518e+02 3.37269e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63541e+04 -2.27961e+03 -2.59574e+05 6.45178e+02 -1.44681e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46666e+04 -9.00144e+04 9.85509e+05 2.92607e+02 -2.35174e+02 Constr. rmsd 3.01550e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 28196999 vol min/aver 0.368! load imb.: force 11.7% pme mesh/force 0.969 Step Time 28197000 56394.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39956e+03 2.45033e+04 1.78562e+04 2.04396e+02 3.41500e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63217e+04 -2.87986e+03 -2.58328e+05 6.63338e+02 -1.43845e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49083e+04 -8.89362e+04 9.85608e+05 2.93901e+02 -5.53238e+02 Constr. rmsd 3.00470e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28197999 vol min/aver 0.362! load imb.: force 15.9% pme mesh/force 1.049 Step Time 28198000 56396.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35436e+03 2.44423e+04 1.78772e+04 1.83156e+02 3.27983e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61996e+04 -1.99358e+03 -2.59593e+05 6.11692e+02 -1.44638e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47623e+04 -8.98761e+04 9.85711e+05 2.93119e+02 -2.24601e+02 Constr. rmsd 2.95080e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 28198999 vol min/aver 0.344! load imb.: force 21.3% pme mesh/force 1.006 Step Time 28199000 56398.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41311e+03 2.41946e+04 1.77970e+04 1.74335e+02 3.38503e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65086e+04 -2.76463e+03 -2.59321e+05 5.89834e+02 -1.45023e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54342e+04 -8.95889e+04 9.85878e+05 2.96716e+02 -3.76972e+02 Constr. rmsd 3.02357e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28199999 vol min/aver 0.333! load imb.: force 19.7% pme mesh/force 0.990 Step Time 28200000 56400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55313e+03 2.44104e+04 1.77128e+04 1.49867e+02 3.43815e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63229e+04 -2.07000e+03 -2.60043e+05 6.52419e+02 -1.44873e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56793e+04 -8.91938e+04 9.85906e+05 2.98028e+02 -4.44252e+02 Constr. rmsd 3.03901e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28200999 vol min/aver 0.370! load imb.: force 18.6% pme mesh/force 1.084 Step Time 28201000 56402.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62874e+03 2.44504e+04 1.80219e+04 2.35756e+02 3.31547e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61681e+04 -2.54035e+03 -2.58885e+05 6.58539e+02 -1.43947e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54181e+04 -8.85286e+04 9.85930e+05 2.96629e+02 -2.75407e+02 Constr. rmsd 3.06732e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28201999 vol min/aver 0.377! load imb.: force 11.5% pme mesh/force 1.102 Step Time 28202000 56404.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56496e+03 2.47137e+04 1.78644e+04 1.60755e+02 3.49246e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63808e+04 -2.68980e+03 -2.58209e+05 6.88791e+02 -1.43033e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60184e+04 -8.70143e+04 9.85925e+05 2.99843e+02 7.13900e+01 Constr. rmsd 3.23505e-06 DD step 28202999 vol min/aver 0.349 load imb.: force 10.9% pme mesh/force 1.099 Step Time 28203000 56406.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57060e+03 2.47066e+04 1.80263e+04 1.58669e+02 3.45135e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60256e+04 -2.58039e+03 -2.58263e+05 6.62562e+02 -1.43241e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59994e+04 -8.72420e+04 9.85892e+05 2.99741e+02 -1.57842e+02 Constr. rmsd 3.05499e-06 DD step 28203999 vol min/aver 0.399 load imb.: force 18.4% pme mesh/force 1.039 Step Time 28204000 56408.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46830e+03 2.44928e+04 1.79623e+04 2.10272e+02 3.56012e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61765e+04 -2.63786e+03 -2.57959e+05 6.47460e+02 -1.43080e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58358e+04 -8.72437e+04 9.85864e+05 2.98865e+02 3.36014e+02 Constr. rmsd 3.12400e-06 DD step 28204999 vol min/aver 0.378 load imb.: force 15.2% pme mesh/force 1.034 Step Time 28205000 56410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49188e+03 2.46773e+04 1.79787e+04 1.58898e+02 3.40067e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60533e+04 -2.23925e+03 -2.57943e+05 6.17783e+02 -1.42804e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56620e+04 -8.71415e+04 9.85837e+05 2.97935e+02 -2.00043e+02 Constr. rmsd 3.02297e-06 DD step 28205999 vol min/aver 0.230 load imb.: force 17.9% pme mesh/force 1.076 Step Time 28206000 56412.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71527e+03 2.47449e+04 1.76712e+04 1.88998e+02 3.34860e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62953e+04 -2.33703e+03 -2.58158e+05 6.36375e+02 -1.42895e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56636e+04 -8.72312e+04 9.85896e+05 2.97944e+02 8.42626e+01 Constr. rmsd 2.89375e-06 DD step 28206999 vol min/aver 0.225 load imb.: force 17.9% pme mesh/force 1.041 Step Time 28207000 56414.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47856e+03 2.42502e+04 1.78161e+04 2.04018e+02 3.37258e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61262e+04 -1.86540e+03 -2.58797e+05 6.21278e+02 -1.43794e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48881e+04 -8.89058e+04 9.85976e+05 2.93793e+02 -2.76807e+01 Constr. rmsd 3.02300e-06 DD step 28207999 vol min/aver 0.344 load imb.: force 27.2% pme mesh/force 0.987 Step Time 28208000 56416.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61756e+03 2.43297e+04 1.79665e+04 2.00731e+02 3.32760e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61932e+04 -1.99787e+03 -2.58975e+05 6.11309e+02 -1.43726e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54656e+04 -8.82607e+04 9.85888e+05 2.96884e+02 -1.44681e+00 Constr. rmsd 2.94014e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28208999 vol min/aver 0.340! load imb.: force 18.0% pme mesh/force 1.010 Step Time 28209000 56418.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49214e+03 2.44132e+04 1.77984e+04 1.84655e+02 3.39268e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63669e+04 -2.33799e+03 -2.58819e+05 6.36883e+02 -1.43872e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54995e+04 -8.83730e+04 9.85928e+05 2.97065e+02 -1.15952e+02 Constr. rmsd 2.94958e-06 DD step 28209999 vol min/aver 0.368 load imb.: force 16.9% pme mesh/force 1.047 Step Time 28210000 56420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54661e+03 2.42771e+04 1.77812e+04 1.66878e+02 3.39237e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62574e+04 -1.96108e+03 -2.58903e+05 6.28811e+02 -1.43814e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55537e+04 -8.82600e+04 9.86192e+05 2.97355e+02 9.60938e+01 Constr. rmsd 3.09119e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28210999 vol min/aver 0.360! load imb.: force 14.1% pme mesh/force 1.028 Step Time 28211000 56422.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53824e+03 2.44292e+04 1.77520e+04 1.73612e+02 3.41294e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61976e+04 -2.66927e+03 -2.58572e+05 6.27228e+02 -1.44111e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50801e+04 -8.90305e+04 9.86148e+05 2.94820e+02 1.70942e+01 Constr. rmsd 2.94650e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28211999 vol min/aver 0.342! load imb.: force 9.5% pme mesh/force 1.108 Step Time 28212000 56424.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.77162e+03 2.39391e+04 1.79554e+04 1.79235e+02 3.42609e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62607e+04 -1.68290e+03 -2.59863e+05 6.43664e+02 -1.44370e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54998e+04 -8.88700e+04 9.86136e+05 2.97067e+02 7.12856e+00 Constr. rmsd 3.10062e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28212999 vol min/aver 0.379! load imb.: force 17.2% pme mesh/force 1.036 Step Time 28213000 56426.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64325e+03 2.44965e+04 1.78847e+04 1.69862e+02 3.32846e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60520e+04 -1.86246e+03 -2.59510e+05 6.44031e+02 -1.44153e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47773e+04 -8.93761e+04 9.86188e+05 2.93199e+02 -8.67055e+01 Constr. rmsd 2.77625e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28213999 vol min/aver 0.368! load imb.: force 21.2% pme mesh/force 1.009 Step Time 28214000 56428.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55275e+03 2.42440e+04 1.78138e+04 2.18984e+02 3.43634e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61503e+04 -2.68409e+03 -2.58711e+05 6.61710e+02 -1.44317e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57191e+04 -8.85983e+04 9.86311e+05 2.98241e+02 2.53170e+02 Constr. rmsd 3.04367e-06 DD step 28214999 vol min/aver 0.349 load imb.: force 30.9% pme mesh/force 0.972 Step Time 28215000 56430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69902e+03 2.46024e+04 1.78535e+04 1.65678e+02 3.43639e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63327e+04 -1.62026e+03 -2.59384e+05 6.18128e+02 -1.43297e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50964e+04 -8.82004e+04 9.86352e+05 2.94908e+02 8.56272e+01 Constr. rmsd 3.06801e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28215999 vol min/aver 0.353! load imb.: force 13.8% pme mesh/force 1.033 Step Time 28216000 56432.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44247e+03 2.42322e+04 1.80293e+04 1.94527e+02 3.48263e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62706e+04 -2.59818e+03 -2.59027e+05 6.41631e+02 -1.44332e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49448e+04 -8.93872e+04 9.86361e+05 2.94096e+02 1.58249e+02 Constr. rmsd 3.04414e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28216999 vol min/aver 0.368! load imb.: force 15.6% pme mesh/force 1.033 Step Time 28217000 56434.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62845e+03 2.48103e+04 1.78521e+04 1.79987e+02 3.40991e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62768e+04 -2.42375e+03 -2.59802e+05 6.00474e+02 -1.44468e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59914e+04 -8.84764e+04 9.86576e+05 2.99698e+02 -2.11136e+02 Constr. rmsd 3.04776e-06 DD step 28217999 vol min/aver 0.386 load imb.: force 11.9% pme mesh/force 1.117 Step Time 28218000 56436.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59919e+03 2.48422e+04 1.78024e+04 1.75033e+02 3.43611e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60345e+04 -1.71716e+03 -2.58882e+05 6.18763e+02 -1.43091e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56881e+04 -8.74025e+04 9.86512e+05 2.98075e+02 3.49193e+02 Constr. rmsd 3.17031e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28218999 vol min/aver 0.382! load imb.: force 20.8% pme mesh/force 1.008 Step Time 28219000 56438.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53412e+03 2.44200e+04 1.80066e+04 1.65606e+02 3.37704e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61789e+04 -1.90712e+03 -2.58887e+05 6.77877e+02 -1.43434e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57728e+04 -8.76610e+04 9.86398e+05 2.98528e+02 1.37157e+02 Constr. rmsd 3.16264e-06 DD step 28219999 vol min/aver 0.382 load imb.: force 21.2% pme mesh/force 1.010 Step Time 28220000 56440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54925e+03 2.47414e+04 1.78068e+04 2.08296e+02 3.32147e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61286e+04 -2.58850e+03 -2.58000e+05 6.00638e+02 -1.43232e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46517e+04 -8.85799e+04 9.86389e+05 2.92527e+02 -2.07078e+02 Constr. rmsd 2.88510e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28220999 vol min/aver 0.355! load imb.: force 21.3% pme mesh/force 1.008 Step Time 28221000 56442.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40808e+03 2.44981e+04 1.77794e+04 2.02280e+02 3.49695e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60602e+04 -1.79539e+03 -2.59213e+05 6.34180e+02 -1.43930e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59467e+04 -8.79829e+04 9.86483e+05 2.99459e+02 -4.84467e+01 Constr. rmsd 3.02206e-06 DD step 28221999 vol min/aver 0.372 load imb.: force 10.6% pme mesh/force 1.244 Step Time 28222000 56444.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57270e+03 2.47671e+04 1.77181e+04 2.32598e+02 3.37071e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60280e+04 -2.24414e+03 -2.58765e+05 6.15360e+02 -1.43705e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55948e+04 -8.81103e+04 9.86570e+05 2.97575e+02 6.92635e+00 Constr. rmsd 2.93709e-06 DD step 28222999 vol min/aver 0.373 load imb.: force 13.1% pme mesh/force 1.121 Step Time 28223000 56446.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61784e+03 2.43859e+04 1.78804e+04 1.63297e+02 3.43106e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62144e+04 -1.93956e+03 -2.58976e+05 6.55653e+02 -1.43567e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51418e+04 -8.84256e+04 9.86473e+05 2.95151e+02 -9.83024e+01 Constr. rmsd 3.02063e-06 DD step 28223999 vol min/aver 0.368 load imb.: force 13.3% pme mesh/force 1.064 Step Time 28224000 56448.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38816e+03 2.45160e+04 1.77887e+04 2.07117e+02 3.49090e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62315e+04 -2.29545e+03 -2.59016e+05 6.32928e+02 -1.44056e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54545e+04 -8.86020e+04 9.86591e+05 2.96824e+02 -2.03912e+02 Constr. rmsd 3.04017e-06 DD step 28224999 vol min/aver 0.367 load imb.: force 11.8% pme mesh/force 1.089 Step Time 28225000 56450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47931e+03 2.46209e+04 1.76110e+04 1.95336e+02 3.29950e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60177e+04 -2.49761e+03 -2.58548e+05 6.54806e+02 -1.44167e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57122e+04 -8.84548e+04 9.86589e+05 2.98204e+02 -1.83110e+02 Constr. rmsd 3.12625e-06 DD step 28225999 vol min/aver 0.343 load imb.: force 20.1% pme mesh/force 0.953 Step Time 28226000 56452.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51060e+03 2.42267e+04 1.77395e+04 2.08909e+02 3.39783e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62094e+04 -2.18343e+03 -2.59134e+05 6.23835e+02 -1.44400e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49509e+04 -8.94496e+04 9.86575e+05 2.94129e+02 -3.02461e+02 Constr. rmsd 3.09512e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28226999 vol min/aver 0.376! load imb.: force 16.1% pme mesh/force 1.081 Step Time 28227000 56454.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45691e+03 2.46291e+04 1.76968e+04 1.77488e+02 3.45489e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63407e+04 -2.06712e+03 -2.59495e+05 6.32718e+02 -1.44174e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56209e+04 -8.85526e+04 9.86775e+05 2.97715e+02 1.79714e+02 Constr. rmsd 3.15024e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28227999 vol min/aver 0.388! load imb.: force 19.3% pme mesh/force 1.050 Step Time 28228000 56456.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48504e+03 2.44158e+04 1.77062e+04 2.25374e+02 3.29629e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62755e+04 -3.12534e+03 -2.58358e+05 6.63692e+02 -1.44416e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48237e+04 -8.95920e+04 9.86754e+05 2.93448e+02 -3.44472e+02 Constr. rmsd 3.00013e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28228999 vol min/aver 0.404! load imb.: force 17.8% pme mesh/force 1.037 Step Time 28229000 56458.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37352e+03 2.44348e+04 1.77367e+04 2.07879e+02 3.37624e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61809e+04 -1.45148e+03 -2.59907e+05 6.34065e+02 -1.44414e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47184e+04 -8.96956e+04 9.86856e+05 2.92884e+02 4.03656e+02 Constr. rmsd 3.04592e-06 DD step 28229999 vol min/aver 0.358 load imb.: force 22.2% pme mesh/force 0.997 Step Time 28230000 56460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48373e+03 2.44792e+04 1.78731e+04 1.57405e+02 3.50098e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62718e+04 -2.46293e+03 -2.59054e+05 6.38187e+02 -1.44113e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54549e+04 -8.86577e+04 9.87111e+05 2.96826e+02 -1.97904e+02 Constr. rmsd 3.09704e-06 DD step 28230999 vol min/aver 0.344 load imb.: force 16.9% pme mesh/force 1.041 Step Time 28231000 56462.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56143e+03 2.42563e+04 1.77871e+04 1.83561e+02 3.39049e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61620e+04 -3.50166e+03 -2.57803e+05 6.11416e+02 -1.44352e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57472e+04 -8.86047e+04 9.87129e+05 2.98391e+02 -3.91274e+01 Constr. rmsd 2.94160e-06 DD step 28231999 vol min/aver 0.349 load imb.: force 10.8% pme mesh/force 1.090 Step Time 28232000 56464.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49188e+03 2.46754e+04 1.78590e+04 1.66062e+02 3.46991e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61976e+04 -2.00073e+03 -2.59220e+05 6.81718e+02 -1.43679e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53880e+04 -8.82911e+04 9.87047e+05 2.96468e+02 7.33232e+01 Constr. rmsd 3.13435e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28232999 vol min/aver 0.355! load imb.: force 14.7% pme mesh/force 1.047 Step Time 28233000 56466.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36987e+03 2.47450e+04 1.76877e+04 1.60977e+02 3.34735e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63694e+04 -2.67719e+03 -2.58522e+05 6.28769e+02 -1.43890e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51717e+04 -8.87182e+04 9.86885e+05 2.95311e+02 -6.50153e+02 Constr. rmsd 3.00946e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28233999 vol min/aver 0.357! load imb.: force 14.7% pme mesh/force 1.124 Step Time 28234000 56468.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29950e+03 2.41754e+04 1.77183e+04 1.92852e+02 3.55936e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64507e+04 -2.21358e+03 -2.60166e+05 6.31179e+02 -1.45352e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44453e+04 -9.09067e+04 9.87055e+05 2.91422e+02 5.20491e+02 Constr. rmsd 2.95837e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28234999 vol min/aver 0.375! load imb.: force 10.1% pme mesh/force 1.220 Step Time 28235000 56470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47861e+03 2.45469e+04 1.77522e+04 1.79442e+02 3.35390e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60124e+04 -1.58493e+03 -2.59920e+05 6.60043e+02 -1.44522e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52496e+04 -8.92722e+04 9.87171e+05 2.95728e+02 2.05145e+02 Constr. rmsd 3.06194e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28235999 vol min/aver 0.354! load imb.: force 10.3% pme mesh/force 1.094 Step Time 28236000 56472.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61860e+03 2.45212e+04 1.78087e+04 2.07865e+02 3.46927e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63605e+04 -2.21180e+03 -2.59374e+05 5.87144e+02 -1.44013e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54205e+04 -8.85923e+04 9.87306e+05 2.96643e+02 2.22035e+02 Constr. rmsd 3.05827e-06 DD step 28236999 vol min/aver 0.367 load imb.: force 22.3% pme mesh/force 0.978 Step Time 28237000 56474.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62781e+03 2.44909e+04 1.78874e+04 1.89340e+02 3.50921e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62908e+04 -2.53400e+03 -2.58909e+05 6.09932e+02 -1.43838e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55544e+04 -8.82832e+04 9.87451e+05 2.97359e+02 -2.64332e+02 Constr. rmsd 2.99827e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28237999 vol min/aver 0.367! load imb.: force 11.2% pme mesh/force 1.096 Step Time 28238000 56476.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39787e+03 2.42015e+04 1.78016e+04 1.78933e+02 3.47273e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63345e+04 -1.82109e+03 -2.60049e+05 6.45851e+02 -1.44837e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62086e+04 -8.86284e+04 9.87481e+05 3.00861e+02 6.76300e+02 Constr. rmsd 3.00691e-06 DD step 28238999 vol min/aver 0.364 load imb.: force 13.2% pme mesh/force 1.097 Step Time 28239000 56478.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39568e+03 2.45078e+04 1.78843e+04 1.86776e+02 3.30641e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61836e+04 -2.04594e+03 -2.59474e+05 6.50523e+02 -1.44405e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50034e+04 -8.94014e+04 9.87356e+05 2.94410e+02 2.30156e+02 Constr. rmsd 2.89795e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28239999 vol min/aver 0.381! load imb.: force 11.3% pme mesh/force 1.217 Step Time 28240000 56480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59774e+03 2.42001e+04 1.77417e+04 1.84791e+02 3.48750e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64131e+04 -1.95094e+03 -2.59409e+05 6.77083e+02 -1.44058e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53850e+04 -8.86733e+04 9.87466e+05 2.96452e+02 3.55476e+02 Constr. rmsd 3.15012e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28240999 vol min/aver 0.375! load imb.: force 14.5% pme mesh/force 1.073 Step Time 28241000 56482.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46691e+03 2.43014e+04 1.78870e+04 2.08118e+02 3.39997e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62962e+04 -1.38148e+03 -2.59968e+05 6.35621e+02 -1.44154e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46108e+04 -8.95436e+04 9.87332e+05 2.92308e+02 3.12537e+01 Constr. rmsd 2.99425e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28241999 vol min/aver 0.362! load imb.: force 21.3% pme mesh/force 1.103 Step Time 28242000 56484.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60605e+03 2.43242e+04 1.77870e+04 1.95340e+02 3.36122e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62335e+04 -2.76045e+03 -2.58875e+05 6.10974e+02 -1.44517e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47396e+04 -8.97771e+04 9.87428e+05 2.92998e+02 -1.59540e+02 Constr. rmsd 2.95487e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28242999 vol min/aver 0.381! load imb.: force 13.0% pme mesh/force 1.072 Step Time 28243000 56486.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44228e+03 2.40329e+04 1.78808e+04 1.57137e+02 3.29919e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59985e+04 -2.04610e+03 -2.60385e+05 5.84581e+02 -1.46036e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42983e+04 -9.17377e+04 9.87505e+05 2.90635e+02 -5.25830e+01 Constr. rmsd 2.90265e-06 DD step 28243999 vol min/aver 0.350 load imb.: force 26.5% pme mesh/force 0.980 Step Time 28244000 56488.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55247e+03 2.44192e+04 1.78419e+04 2.01808e+02 3.50167e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60677e+04 -1.78427e+03 -2.59933e+05 6.20079e+02 -1.44512e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50572e+04 -8.94553e+04 9.87563e+05 2.94698e+02 2.13252e+02 Constr. rmsd 2.99778e-06 DD step 28244999 vol min/aver 0.358 load imb.: force 16.2% pme mesh/force 1.112 Step Time 28245000 56490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47889e+03 2.45743e+04 1.79718e+04 1.65684e+02 3.34685e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63471e+04 -2.04262e+03 -2.59942e+05 6.31102e+02 -1.44469e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60557e+04 -8.84134e+04 9.87640e+05 3.00042e+02 -2.06565e+00 Constr. rmsd 3.09648e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28245999 vol min/aver 0.343! load imb.: force 24.2% pme mesh/force 0.996 Step Time 28246000 56492.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40154e+03 2.41814e+04 1.78152e+04 2.51990e+02 3.38094e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63097e+04 -2.32338e+03 -2.59564e+05 5.99868e+02 -1.44947e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52050e+04 -8.97421e+04 9.87875e+05 2.95489e+02 1.32314e+02 Constr. rmsd 2.97618e-06 DD step 28246999 vol min/aver 0.343 load imb.: force 12.7% pme mesh/force 1.108 Step Time 28247000 56494.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56900e+03 2.40976e+04 1.79500e+04 1.96008e+02 3.52560e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63574e+04 -2.53814e+03 -2.59415e+05 6.03744e+02 -1.44654e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57693e+04 -8.88847e+04 9.87959e+05 2.98510e+02 2.38632e+02 Constr. rmsd 3.08219e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28247999 vol min/aver 0.343! load imb.: force 19.9% pme mesh/force 1.017 Step Time 28248000 56496.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48145e+03 2.41424e+04 1.77888e+04 1.71585e+02 3.46392e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65534e+04 -1.87776e+03 -2.60899e+05 6.23778e+02 -1.45551e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50054e+04 -9.05458e+04 9.87980e+05 2.94421e+02 3.88634e+02 Constr. rmsd 2.91981e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28248999 vol min/aver 0.334! load imb.: force 25.2% pme mesh/force 0.965 Step Time 28249000 56498.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52757e+03 2.45414e+04 1.79699e+04 2.06943e+02 3.48930e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62980e+04 -1.87068e+03 -2.60319e+05 6.27079e+02 -1.44530e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50546e+04 -8.94750e+04 9.87996e+05 2.94684e+02 4.78145e+02 Constr. rmsd 2.95186e-06 DD step 28249999 vol min/aver 0.348 load imb.: force 17.8% pme mesh/force 1.037 Step Time 28250000 56500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72174e+03 2.41040e+04 1.79133e+04 2.25175e+02 3.48774e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63088e+04 -2.34978e+03 -2.59337e+05 6.55483e+02 -1.44270e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48312e+04 -8.94389e+04 9.87871e+05 2.93488e+02 2.89996e+02 Constr. rmsd 3.03350e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28250999 vol min/aver 0.327! load imb.: force 10.2% pme mesh/force 1.273 Step Time 28251000 56502.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41082e+03 2.44464e+04 1.78255e+04 1.69353e+02 3.54148e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61427e+04 -1.83438e+03 -2.59951e+05 6.34665e+02 -1.44614e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55919e+04 -8.90224e+04 9.87897e+05 2.97560e+02 6.10402e+02 Constr. rmsd 3.06876e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28251999 vol min/aver 0.355! load imb.: force 10.3% pme mesh/force 1.180 Step Time 28252000 56504.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59960e+03 2.41153e+04 1.79541e+04 2.21208e+02 3.39607e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60838e+04 -2.95504e+03 -2.58502e+05 6.11051e+02 -1.44476e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55598e+04 -8.89166e+04 9.88007e+05 2.97388e+02 -9.75609e+01 Constr. rmsd 2.98639e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28252999 vol min/aver 0.366! load imb.: force 25.2% pme mesh/force 0.956 Step Time 28253000 56506.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66805e+03 2.44131e+04 1.78878e+04 1.89531e+02 3.44319e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60040e+04 -1.45447e+03 -2.59809e+05 6.64145e+02 -1.43993e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54267e+04 -8.85666e+04 9.87933e+05 2.96676e+02 -2.73412e+02 Constr. rmsd 3.07372e-06 DD step 28253999 vol min/aver 0.419 load imb.: force 20.2% pme mesh/force 1.008 Step Time 28254000 56508.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39327e+03 2.42876e+04 1.78516e+04 1.83178e+02 3.24047e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61542e+04 -2.00647e+03 -2.60047e+05 7.00698e+02 -1.45243e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50635e+04 -9.01792e+04 9.87968e+05 2.94732e+02 -1.93382e+02 Constr. rmsd 3.03121e-06 DD step 28254999 vol min/aver 0.361 load imb.: force 10.5% pme mesh/force 1.072 Step Time 28255000 56510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39799e+03 2.41616e+04 1.79678e+04 1.57516e+02 3.45748e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62904e+04 -2.04934e+03 -2.59338e+05 6.43645e+02 -1.44311e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48526e+04 -8.94585e+04 9.88116e+05 2.93603e+02 3.14026e+02 Constr. rmsd 3.02203e-06 DD step 28255999 vol min/aver 0.326 load imb.: force 19.4% pme mesh/force 1.016 Step Time 28256000 56512.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28139e+03 2.45232e+04 1.79319e+04 1.71499e+02 3.41145e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60754e+04 -1.69451e+03 -2.59606e+05 6.39810e+02 -1.44266e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51144e+04 -8.91514e+04 9.88012e+05 2.95004e+02 5.00809e+02 Constr. rmsd 2.95601e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28256999 vol min/aver 0.385! load imb.: force 14.1% pme mesh/force 1.067 Step Time 28257000 56514.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59123e+03 2.44480e+04 1.78219e+04 1.88328e+02 3.39823e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59048e+04 -2.61623e+03 -2.59029e+05 6.69665e+02 -1.44623e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54434e+04 -8.91796e+04 9.87979e+05 2.96765e+02 -3.30478e+01 Constr. rmsd 3.00031e-06 DD step 28257999 vol min/aver 0.397 load imb.: force 20.1% pme mesh/force 1.051 Step Time 28258000 56516.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52764e+03 2.41231e+04 1.77783e+04 2.23929e+02 3.41265e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62778e+04 -2.06196e+03 -2.59303e+05 6.62114e+02 -1.44360e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57677e+04 -8.85920e+04 9.88038e+05 2.98501e+02 4.70293e+01 Constr. rmsd 2.96364e-06 DD step 28258999 vol min/aver 0.386 load imb.: force 17.1% pme mesh/force 1.107 Step Time 28259000 56518.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47470e+03 2.43652e+04 1.79010e+04 1.94866e+02 3.47004e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64482e+04 -2.84031e+03 -2.58871e+05 6.21440e+02 -1.44236e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52015e+04 -8.90344e+04 9.88124e+05 2.95470e+02 9.51049e+01 Constr. rmsd 2.90932e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28259999 vol min/aver 0.276! load imb.: force 9.5% pme mesh/force 1.137 Step Time 28260000 56520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40790e+03 2.46253e+04 1.78925e+04 1.53693e+02 3.39268e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63820e+04 -2.10024e+03 -2.59770e+05 6.08446e+02 -1.44407e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56312e+04 -8.87763e+04 9.88168e+05 2.97770e+02 5.11696e+02 Constr. rmsd 2.95873e-06 DD step 28260999 vol min/aver 0.272 load imb.: force 9.0% pme mesh/force 1.139 Step Time 28261000 56522.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43694e+03 2.41335e+04 1.80391e+04 2.07914e+02 3.46834e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61745e+04 -1.99154e+03 -2.59892e+05 6.03663e+02 -1.44819e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45887e+04 -9.02307e+04 9.88050e+05 2.92190e+02 4.33080e+02 Constr. rmsd 2.78130e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28261999 vol min/aver 0.363! load imb.: force 13.5% pme mesh/force 1.226 Step Time 28262000 56524.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39630e+03 2.43744e+04 1.81018e+04 1.79462e+02 3.51461e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61720e+04 -2.13805e+03 -2.58598e+05 6.60705e+02 -1.43337e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54226e+04 -8.79141e+04 9.88068e+05 2.96654e+02 3.67938e+02 Constr. rmsd 2.98383e-06 DD step 28262999 vol min/aver 0.375 load imb.: force 15.2% pme mesh/force 1.090 Step Time 28263000 56526.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49798e+03 2.45212e+04 1.79772e+04 2.25977e+02 3.57026e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62650e+04 -2.45189e+03 -2.58904e+05 6.20816e+02 -1.43677e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50876e+04 -8.85898e+04 9.88202e+05 2.94860e+02 5.21283e+02 Constr. rmsd 2.91704e-06 DD step 28263999 vol min/aver 0.360 load imb.: force 17.4% pme mesh/force 1.083 Step Time 28264000 56528.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39617e+03 2.42578e+04 1.80370e+04 2.08994e+02 3.45196e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62954e+04 -2.60355e+03 -2.58730e+05 6.85622e+02 -1.44000e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57309e+04 -8.82694e+04 9.88190e+05 2.98304e+02 3.63201e+02 Constr. rmsd 3.02803e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28264999 vol min/aver 0.372! load imb.: force 14.9% pme mesh/force 1.109 Step Time 28265000 56530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54088e+03 2.42600e+04 1.79259e+04 1.90244e+02 3.45755e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63274e+04 -2.77735e+03 -2.58387e+05 6.31399e+02 -1.43831e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57019e+04 -8.81293e+04 9.88159e+05 2.98148e+02 9.75056e+01 Constr. rmsd 2.98027e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28265999 vol min/aver 0.365! load imb.: force 17.3% pme mesh/force 1.070 Step Time 28266000 56532.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45879e+03 2.43883e+04 1.79516e+04 2.09718e+02 3.43765e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61703e+04 -2.22363e+03 -2.58844e+05 6.09676e+02 -1.43842e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52258e+04 -8.86164e+04 9.88282e+05 2.95600e+02 2.52549e+02 Constr. rmsd 3.11916e-06 DD step 28266999 vol min/aver 0.339 load imb.: force 22.0% pme mesh/force 1.011 Step Time 28267000 56534.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58759e+03 2.43961e+04 1.78468e+04 2.06193e+02 3.43395e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61139e+04 -2.60725e+03 -2.58219e+05 6.48716e+02 -1.43593e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52533e+04 -8.83393e+04 9.88259e+05 2.95748e+02 -7.98160e+01 Constr. rmsd 3.13240e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28267999 vol min/aver 0.367! load imb.: force 13.4% pme mesh/force 1.208 Step Time 28268000 56536.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53749e+03 2.43105e+04 1.79257e+04 1.71889e+02 3.47221e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63918e+04 -2.23194e+03 -2.59560e+05 6.53952e+02 -1.44329e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51372e+04 -8.91917e+04 9.88396e+05 2.95126e+02 -1.30232e+02 Constr. rmsd 3.16997e-06 DD step 28268999 vol min/aver 0.318 load imb.: force 21.5% pme mesh/force 1.003 Step Time 28269000 56538.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47045e+03 2.41772e+04 1.80446e+04 1.59855e+02 3.51743e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64128e+04 -2.70552e+03 -2.58545e+05 6.45257e+02 -1.43823e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54757e+04 -8.83470e+04 9.88320e+05 2.96938e+02 -3.48734e+02 Constr. rmsd 3.03964e-06 DD step 28269999 vol min/aver 0.399 load imb.: force 15.0% pme mesh/force 1.039 Step Time 28270000 56540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56149e+03 2.39935e+04 1.79549e+04 1.81902e+02 3.49865e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64817e+04 -1.18554e+03 -2.60016e+05 6.26357e+02 -1.43903e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52561e+04 -8.86473e+04 9.88406e+05 2.95763e+02 3.56538e+02 Constr. rmsd 3.01022e-06 DD step 28270999 vol min/aver 0.344 load imb.: force 21.5% pme mesh/force 0.938 Step Time 28271000 56542.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57208e+03 2.40832e+04 1.79444e+04 1.83792e+02 3.35195e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63187e+04 -2.52385e+03 -2.58342e+05 6.19771e+02 -1.43792e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52059e+04 -8.85865e+04 9.88293e+05 2.95494e+02 -5.65618e+01 Constr. rmsd 2.94021e-06 DD step 28271999 vol min/aver 0.396 load imb.: force 15.9% pme mesh/force 1.055 Step Time 28272000 56544.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.73374e+03 2.43243e+04 1.79082e+04 1.84309e+02 3.42057e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60285e+04 -2.44392e+03 -2.58456e+05 6.33675e+02 -1.43667e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57320e+04 -8.79351e+04 9.88513e+05 2.98309e+02 -1.51540e+02 Constr. rmsd 2.99816e-06 DD step 28272999 vol min/aver 0.324 load imb.: force 25.9% pme mesh/force 0.979 Step Time 28273000 56546.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35970e+03 2.40370e+04 1.78778e+04 2.13449e+02 3.45461e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62168e+04 -2.11636e+03 -2.59370e+05 6.53467e+02 -1.44673e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56093e+04 -8.90641e+04 9.88519e+05 2.97653e+02 4.47341e+02 Constr. rmsd 3.15923e-06 DD step 28273999 vol min/aver 0.347 load imb.: force 23.8% pme mesh/force 1.006 Step Time 28274000 56548.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46941e+03 2.46288e+04 1.78415e+04 1.78653e+02 3.42207e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63312e+04 -2.00683e+03 -2.59156e+05 6.39620e+02 -1.43652e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54334e+04 -8.82185e+04 9.88590e+05 2.96711e+02 5.69162e+01 Constr. rmsd 3.06704e-06 DD step 28274999 vol min/aver 0.367 load imb.: force 15.8% pme mesh/force 1.019 Step Time 28275000 56550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53471e+03 2.40316e+04 1.81377e+04 1.53960e+02 3.51787e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61855e+04 -2.08952e+03 -2.59715e+05 5.87645e+02 -1.44656e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59216e+04 -8.87344e+04 9.88684e+05 2.99325e+02 1.63407e+02 Constr. rmsd 3.18885e-06 DD step 28275999 vol min/aver 0.351 load imb.: force 20.9% pme mesh/force 0.985 Step Time 28276000 56552.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42964e+03 2.45918e+04 1.79149e+04 1.69187e+02 3.33098e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60674e+04 -2.54480e+03 -2.58388e+05 6.85505e+02 -1.43743e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51381e+04 -8.86049e+04 9.88602e+05 2.95131e+02 -2.56403e+02 Constr. rmsd 3.03933e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 28276999 vol min/aver 0.385! load imb.: force 15.8% pme mesh/force 1.042 Step Time 28277000 56554.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36248e+03 2.45801e+04 1.77634e+04 1.98556e+02 3.35685e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61784e+04 -2.31984e+03 -2.59344e+05 5.98331e+02 -1.44625e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55551e+04 -8.90703e+04 9.88580e+05 2.97363e+02 -3.52497e+02 Constr. rmsd 2.86034e-06 DD step 28277999 vol min/aver 0.351 load imb.: force 21.8% pme mesh/force 1.015 Step Time 28278000 56556.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64308e+03 2.42453e+04 1.77592e+04 2.08283e+02 3.38621e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60199e+04 -2.26679e+03 -2.59894e+05 6.26083e+02 -1.45273e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56339e+04 -8.96387e+04 9.88776e+05 2.97785e+02 -3.02581e+02 Constr. rmsd 3.05598e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28278999 vol min/aver 0.389! load imb.: force 21.0% pme mesh/force 0.996 Step Time 28279000 56558.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58456e+03 2.41622e+04 1.77938e+04 1.80481e+02 3.45177e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63034e+04 -2.08833e+03 -2.60289e+05 5.86103e+02 -1.45315e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58066e+04 -8.95083e+04 9.88842e+05 2.98709e+02 1.56315e+02 Constr. rmsd 3.18088e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28279999 vol min/aver 0.389! load imb.: force 24.1% pme mesh/force 0.989 Step Time 28280000 56560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30460e+03 2.46854e+04 1.80360e+04 2.18329e+02 3.38564e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62188e+04 -2.70623e+03 -2.59343e+05 6.13459e+02 -1.44587e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51230e+04 -8.94644e+04 9.88849e+05 2.95050e+02 -1.74920e+02 Constr. rmsd 2.95909e-06 DD step 28280999 vol min/aver 0.395 load imb.: force 13.1% pme mesh/force 1.208 Step Time 28281000 56562.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38855e+03 2.44964e+04 1.79537e+04 1.89309e+02 3.42442e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63406e+04 -1.71548e+03 -2.60678e+05 6.40969e+02 -1.44960e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58107e+04 -8.91492e+04 9.88889e+05 2.98731e+02 3.19654e+02 Constr. rmsd 3.02849e-06 DD step 28281999 vol min/aver 0.357 load imb.: force 22.3% pme mesh/force 0.993 Step Time 28282000 56564.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50965e+03 2.40640e+04 1.80437e+04 1.60376e+02 3.52960e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63922e+04 -1.91681e+03 -2.59856e+05 6.36822e+02 -1.44436e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55831e+04 -8.88531e+04 9.88916e+05 2.97512e+02 -2.50340e+02 Constr. rmsd 2.96375e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28282999 vol min/aver 0.359! load imb.: force 10.3% pme mesh/force 1.080 Step Time 28283000 56566.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53126e+03 2.41844e+04 1.81178e+04 2.05010e+02 3.47246e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61736e+04 -1.88841e+03 -2.59908e+05 5.96368e+02 -1.44516e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51151e+04 -8.94005e+04 9.89011e+05 2.95008e+02 2.02789e+02 Constr. rmsd 3.04569e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28283999 vol min/aver 0.339! load imb.: force 21.9% pme mesh/force 0.997 Step Time 28284000 56568.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39707e+03 2.42023e+04 1.79429e+04 2.05421e+02 3.39153e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64601e+04 -2.18060e+03 -2.59691e+05 6.33528e+02 -1.44638e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49406e+04 -8.96978e+04 9.89004e+05 2.94074e+02 -1.44501e+02 Constr. rmsd 3.06376e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28284999 vol min/aver 0.348! load imb.: force 20.2% pme mesh/force 1.007 Step Time 28285000 56570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37947e+03 2.46616e+04 1.77266e+04 2.03170e+02 3.33042e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63698e+04 -1.85899e+03 -2.59929e+05 6.07271e+02 -1.44509e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46635e+04 -8.98457e+04 9.89040e+05 2.92590e+02 -3.90451e+02 Constr. rmsd 3.05648e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28285999 vol min/aver 0.347! load imb.: force 16.2% pme mesh/force 1.030 Step Time 28286000 56572.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58363e+03 2.42835e+04 1.79948e+04 2.17509e+02 3.49145e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63854e+04 -2.24092e+03 -2.60045e+05 6.57890e+02 -1.44672e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54161e+04 -8.92556e+04 9.89094e+05 2.96619e+02 -1.77546e+02 Constr. rmsd 2.92377e-06 DD step 28286999 vol min/aver 0.342 load imb.: force 14.8% pme mesh/force 1.017 Step Time 28287000 56574.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57851e+03 2.44749e+04 1.78726e+04 1.95030e+02 3.34946e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62654e+04 -1.43789e+03 -2.60402e+05 6.05331e+02 -1.44499e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49572e+04 -8.95417e+04 9.89195e+05 2.94163e+02 4.21505e+01 Constr. rmsd 3.12365e-06 DD step 28287999 vol min/aver 0.267 load imb.: force 13.3% pme mesh/force 1.064 Step Time 28288000 56576.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50114e+03 2.46073e+04 1.78703e+04 1.65083e+02 3.45492e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64788e+04 -2.64578e+03 -2.58846e+05 6.18388e+02 -1.43796e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52431e+04 -8.85529e+04 9.89165e+05 2.95693e+02 9.67245e+01 Constr. rmsd 3.02099e-06 DD step 28288999 vol min/aver 0.346 load imb.: force 15.3% pme mesh/force 1.053 Step Time 28289000 56578.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63138e+03 2.47618e+04 1.78784e+04 1.74625e+02 3.32923e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62160e+04 -2.78696e+03 -2.58464e+05 6.52352e+02 -1.43607e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44318e+04 -8.91756e+04 9.89064e+05 2.91350e+02 -4.72972e+02 Constr. rmsd 2.94591e-06 DD step 28289999 vol min/aver 0.344 load imb.: force 15.3% pme mesh/force 1.044 Step Time 28290000 56580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45634e+03 2.45011e+04 1.79525e+04 2.08952e+02 3.34906e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63037e+04 -1.50282e+03 -2.60121e+05 6.24810e+02 -1.44227e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54648e+04 -8.87622e+04 9.89085e+05 2.96879e+02 3.68714e+02 Constr. rmsd 3.06193e-06 DD step 28290999 vol min/aver 0.359 load imb.: force 19.5% pme mesh/force 1.017 Step Time 28291000 56582.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36767e+03 2.39562e+04 1.78439e+04 1.55359e+02 3.42839e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62962e+04 -1.77274e+03 -2.60218e+05 6.29591e+02 -1.45313e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52079e+04 -9.01051e+04 9.89125e+05 2.95505e+02 1.24059e+02 Constr. rmsd 3.01726e-06 DD step 28291999 vol min/aver 0.374 load imb.: force 10.9% pme mesh/force 1.093 Step Time 28292000 56584.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60768e+03 2.45758e+04 1.78178e+04 1.69255e+02 3.47117e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61986e+04 -2.14500e+03 -2.59159e+05 6.42726e+02 -1.43821e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50318e+04 -8.87894e+04 9.89126e+05 2.94562e+02 3.24795e+02 Constr. rmsd 3.02666e-06 DD step 28292999 vol min/aver 0.343 load imb.: force 20.9% pme mesh/force 1.052 Step Time 28293000 56586.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56265e+03 2.45842e+04 1.79289e+04 2.08759e+02 3.46850e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60006e+04 -1.70237e+03 -2.59723e+05 6.07805e+02 -1.44064e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59043e+04 -8.81593e+04 9.89232e+05 2.99232e+02 -8.09485e+01 Constr. rmsd 2.91848e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28293999 vol min/aver 0.340! load imb.: force 17.1% pme mesh/force 1.016 Step Time 28294000 56588.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54551e+03 2.40812e+04 1.76980e+04 1.72809e+02 3.37583e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61393e+04 -2.51651e+03 -2.58585e+05 6.62956e+02 -1.44426e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59778e+04 -8.84479e+04 9.89276e+05 2.99625e+02 -2.81817e+02 Constr. rmsd 3.21376e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28294999 vol min/aver 0.317! load imb.: force 21.7% pme mesh/force 0.998 Step Time 28295000 56590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51348e+03 2.46978e+04 1.78318e+04 1.76447e+02 3.40924e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61217e+04 -2.60771e+03 -2.57776e+05 6.70717e+02 -1.42963e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49426e+04 -8.80200e+04 9.89378e+05 2.94084e+02 1.53915e+02 Constr. rmsd 3.04347e-06 DD step 28295999 vol min/aver 0.374 load imb.: force 10.9% pme mesh/force 1.077 Step Time 28296000 56592.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52748e+03 2.46563e+04 1.78201e+04 1.78690e+02 3.42693e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62377e+04 -2.07034e+03 -2.58975e+05 6.45602e+02 -1.43552e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62354e+04 -8.73168e+04 9.89480e+05 3.01004e+02 6.06677e+02 Constr. rmsd 3.08609e-06 DD step 28296999 vol min/aver 0.324 load imb.: force 20.5% pme mesh/force 1.023 Step Time 28297000 56594.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43808e+03 2.45202e+04 1.77410e+04 1.81027e+02 3.40552e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62108e+04 -2.53098e+03 -2.58640e+05 6.46748e+02 -1.44028e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59666e+04 -8.80612e+04 9.89475e+05 2.99566e+02 -1.24388e+02 Constr. rmsd 3.04875e-06 DD step 28297999 vol min/aver 0.348 load imb.: force 18.8% pme mesh/force 1.028 Step Time 28298000 56596.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54369e+03 2.44590e+04 1.77510e+04 2.02533e+02 3.28087e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59116e+04 -2.06508e+03 -2.58982e+05 6.43064e+02 -1.44256e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55018e+04 -8.87539e+04 9.89434e+05 2.97077e+02 -2.49538e+02 Constr. rmsd 3.05917e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 28298999 vol min/aver 0.351! load imb.: force 16.2% pme mesh/force 1.060 Step Time 28299000 56598.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58669e+03 2.40860e+04 1.77304e+04 2.03073e+02 3.43305e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61826e+04 -1.46937e+03 -2.60285e+05 6.11613e+02 -1.44921e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53598e+04 -8.95614e+04 9.89615e+05 2.96317e+02 5.25756e+02 Constr. rmsd 2.96767e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 28299999 vol min/aver 0.350! load imb.: force 13.2% pme mesh/force 1.092 Step Time 28300000 56600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43957e+03 2.44498e+04 1.77087e+04 1.67451e+02 3.53285e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63539e+04 -2.23786e+03 -2.59147e+05 6.07852e+02 -1.44125e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48169e+04 -8.93081e+04 9.89665e+05 2.93411e+02 -1.16781e+02 Constr. rmsd 3.04064e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28300999 vol min/aver 0.362! load imb.: force 12.4% pme mesh/force 1.023 Step Time 28301000 56602.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39949e+03 2.39769e+04 1.76973e+04 1.82021e+02 3.43848e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61343e+04 -2.43544e+03 -2.59119e+05 6.20129e+02 -1.45106e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50481e+04 -9.00580e+04 9.89618e+05 2.94649e+02 -4.49586e+02 Constr. rmsd 3.07639e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28301999 vol min/aver 0.332! load imb.: force 13.1% pme mesh/force 1.018 Step Time 28302000 56604.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40361e+03 2.46984e+04 1.75534e+04 2.15853e+02 3.32679e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60906e+04 -2.02668e+03 -2.59516e+05 6.37185e+02 -1.44617e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51021e+04 -8.95153e+04 9.89608e+05 2.94938e+02 2.95740e+02 Constr. rmsd 3.06172e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 28302999 vol min/aver 0.350! load imb.: force 13.0% pme mesh/force 1.040 Step Time 28303000 56606.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33546e+03 2.43032e+04 1.77503e+04 1.77879e+02 3.40155e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61851e+04 -2.06566e+03 -2.60001e+05 6.45710e+02 -1.45268e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58136e+04 -8.94544e+04 9.89786e+05 2.98746e+02 4.91521e+00 Constr. rmsd 3.01716e-06 DD step 28303999 vol min/aver 0.321 load imb.: force 19.8% pme mesh/force 1.031 Step Time 28304000 56608.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50216e+03 2.45675e+04 1.76187e+04 1.82842e+02 3.38215e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62358e+04 -1.74145e+03 -2.60157e+05 6.34483e+02 -1.44775e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49742e+04 -8.98010e+04 9.89898e+05 2.94254e+02 -1.19182e+02 Constr. rmsd 2.86996e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28304999 vol min/aver 0.348! load imb.: force 22.2% pme mesh/force 0.977 Step Time 28305000 56610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43174e+03 2.48294e+04 1.76828e+04 1.90090e+02 3.44559e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59982e+04 -2.71534e+03 -2.58368e+05 6.10875e+02 -1.43895e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53435e+04 -8.85512e+04 9.89989e+05 2.96230e+02 1.76896e+02 Constr. rmsd 3.03627e-06 DD step 28305999 vol min/aver 0.376 load imb.: force 13.9% pme mesh/force 1.054 Step Time 28306000 56612.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56370e+03 2.42967e+04 1.78917e+04 1.81136e+02 3.40450e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59882e+04 -1.82788e+03 -2.59485e+05 6.32468e+02 -1.44355e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49142e+04 -8.94405e+04 9.89894e+05 2.93932e+02 -3.17310e+01 Constr. rmsd 3.01966e-06 DD step 28306999 vol min/aver 0.350 load imb.: force 19.1% pme mesh/force 1.014 Step Time 28307000 56614.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72263e+03 2.41074e+04 1.78709e+04 1.98576e+02 3.45294e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60732e+04 -2.05950e+03 -2.59622e+05 6.13970e+02 -1.44642e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54480e+04 -8.91938e+04 9.89966e+05 2.96790e+02 -6.93618e+01 Constr. rmsd 2.91874e-06 DD step 28307999 vol min/aver 0.339 load imb.: force 12.3% pme mesh/force 1.098 Step Time 28308000 56616.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53691e+03 2.43653e+04 1.79500e+04 1.75449e+02 3.47111e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60965e+04 -2.44455e+03 -2.58527e+05 6.55135e+02 -1.43721e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53731e+04 -8.83480e+04 9.89973e+05 2.96389e+02 -1.56049e+02 Constr. rmsd 3.01791e-06 DD step 28308999 vol min/aver 0.368 load imb.: force 8.9% pme mesh/force 1.188 Step Time 28309000 56618.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57234e+03 2.47180e+04 1.79858e+04 2.18968e+02 3.53191e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62311e+04 -1.82917e+03 -2.59444e+05 5.91294e+02 -1.43424e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52682e+04 -8.81561e+04 9.90085e+05 2.95827e+02 4.33730e+02 Constr. rmsd 3.03186e-06 DD step 28309999 vol min/aver 0.348 load imb.: force 11.7% pme mesh/force 1.055 Step Time 28310000 56620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53397e+03 2.46197e+04 1.78675e+04 2.00780e+02 3.40401e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60946e+04 -2.41152e+03 -2.58861e+05 6.24547e+02 -1.43927e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56144e+04 -8.83126e+04 9.90014e+05 2.97680e+02 -1.51976e+02 Constr. rmsd 3.04590e-06 DD step 28310999 vol min/aver 0.364 load imb.: force 23.0% pme mesh/force 0.982 Step Time 28311000 56622.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63335e+03 2.47106e+04 1.79028e+04 1.79587e+02 3.38660e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59367e+04 -2.14201e+03 -2.58635e+05 6.54154e+02 -1.43373e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59573e+04 -8.74159e+04 9.90096e+05 2.99516e+02 -1.86403e+02 Constr. rmsd 3.08338e-06 DD step 28311999 vol min/aver 0.385 load imb.: force 13.1% pme mesh/force 1.056 Step Time 28312000 56624.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70252e+03 2.48237e+04 1.81072e+04 1.93824e+02 3.49554e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59855e+04 -2.09933e+03 -2.59344e+05 6.20863e+02 -1.43514e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56271e+04 -8.78869e+04 9.90145e+05 2.97748e+02 -2.60337e+02 Constr. rmsd 3.03206e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28312999 vol min/aver 0.345! load imb.: force 20.4% pme mesh/force 1.012 Step Time 28313000 56626.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38331e+03 2.40890e+04 1.78399e+04 1.61500e+02 3.33856e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60624e+04 -2.56916e+03 -2.58382e+05 6.48692e+02 -1.44427e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48037e+04 -8.96235e+04 9.90126e+05 2.93341e+02 -5.37167e+00 Constr. rmsd 2.99069e-06 DD step 28313999 vol min/aver 0.377 load imb.: force 10.3% pme mesh/force 1.127 Step Time 28314000 56628.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49988e+03 2.42608e+04 1.79628e+04 2.11240e+02 3.46072e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62459e+04 -1.72399e+03 -2.59179e+05 5.93622e+02 -1.43668e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59003e+04 -8.77676e+04 9.89961e+05 2.99211e+02 2.70090e+02 Constr. rmsd 3.08392e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28314999 vol min/aver 0.365! load imb.: force 21.2% pme mesh/force 0.993 Step Time 28315000 56630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57859e+03 2.43995e+04 1.79501e+04 1.62640e+02 3.44914e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60810e+04 -1.78396e+03 -2.58879e+05 6.39352e+02 -1.43403e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61341e+04 -8.72686e+04 9.89943e+05 3.00462e+02 8.28773e+01 Constr. rmsd 2.99477e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28315999 vol min/aver 0.374! load imb.: force 19.1% pme mesh/force 1.015 Step Time 28316000 56632.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51262e+03 2.43735e+04 1.80054e+04 1.83745e+02 3.49242e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57894e+04 -1.75794e+03 -2.58770e+05 6.35438e+02 -1.43536e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55775e+04 -8.79582e+04 9.90030e+05 2.97483e+02 -2.25805e+02 Constr. rmsd 3.14530e-06 DD step 28316999 vol min/aver 0.361 load imb.: force 20.1% pme mesh/force 1.063 Step Time 28317000 56634.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48184e+03 2.43028e+04 1.77334e+04 1.66329e+02 3.35450e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60155e+04 -2.12882e+03 -2.58593e+05 6.09412e+02 -1.44058e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48120e+04 -8.92460e+04 9.90059e+05 2.93385e+02 2.39949e+01 Constr. rmsd 3.00054e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28317999 vol min/aver 0.369! load imb.: force 19.4% pme mesh/force 1.010 Step Time 28318000 56636.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56834e+03 2.42112e+04 1.78034e+04 1.79807e+02 3.43286e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58483e+04 -2.08165e+03 -2.58836e+05 6.08133e+02 -1.44265e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54969e+04 -8.87685e+04 9.90157e+05 2.97051e+02 -4.38582e+01 Constr. rmsd 2.80834e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28318999 vol min/aver 0.351! load imb.: force 13.1% pme mesh/force 1.166 Step Time 28319000 56638.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56313e+03 2.42955e+04 1.78205e+04 1.60930e+02 3.37340e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57394e+04 -2.17513e+03 -2.58597e+05 6.42757e+02 -1.44176e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52778e+04 -8.88987e+04 9.90103e+05 2.95879e+02 -2.94006e+02 Constr. rmsd 3.08661e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28319999 vol min/aver 0.355! load imb.: force 12.1% pme mesh/force 1.064 Step Time 28320000 56640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52661e+03 2.41530e+04 1.76808e+04 1.79393e+02 3.48019e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60273e+04 -2.25911e+03 -2.59001e+05 6.37637e+02 -1.44575e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51209e+04 -8.94541e+04 9.90098e+05 2.95039e+02 -4.31019e+02 Constr. rmsd 2.94177e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28320999 vol min/aver 0.369! load imb.: force 10.0% pme mesh/force 1.104 Step Time 28321000 56642.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55772e+03 2.46908e+04 1.77291e+04 1.76438e+02 3.39560e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58195e+04 -1.96635e+03 -2.57815e+05 6.49070e+02 -1.42763e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47626e+04 -8.80004e+04 9.90049e+05 2.93121e+02 -3.64524e+01 Constr. rmsd 3.02903e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28321999 vol min/aver 0.373! load imb.: force 10.9% pme mesh/force 1.133 Step Time 28322000 56644.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40835e+03 2.46161e+04 1.78652e+04 1.90636e+02 3.34653e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59333e+04 -2.18166e+03 -2.58047e+05 6.21542e+02 -1.43247e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55646e+04 -8.76828e+04 9.90039e+05 2.97413e+02 -2.03955e+02 Constr. rmsd 3.00820e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28322999 vol min/aver 0.336! load imb.: force 10.8% pme mesh/force 1.101 Step Time 28323000 56646.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54206e+03 2.43593e+04 1.77811e+04 1.82382e+02 3.39872e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60672e+04 -2.67347e+03 -2.57255e+05 6.26972e+02 -1.42971e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53066e+04 -8.76645e+04 9.90123e+05 2.96033e+02 5.86181e+01 Constr. rmsd 2.99061e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 28323999 vol min/aver 0.357! load imb.: force 9.0% pme mesh/force 1.121 Step Time 28324000 56648.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54055e+03 2.47878e+04 1.77789e+04 1.76761e+02 3.38572e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59144e+04 -1.68486e+03 -2.58530e+05 6.22167e+02 -1.43008e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50044e+04 -8.80040e+04 9.90250e+05 2.94415e+02 3.88639e+02 Constr. rmsd 2.87411e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28324999 vol min/aver 0.354! load imb.: force 8.4% pme mesh/force 1.090 Step Time 28325000 56650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28304e+03 2.43462e+04 1.79579e+04 2.32430e+02 3.48702e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57120e+04 -1.34811e+03 -2.58674e+05 6.54487e+02 -1.43349e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54582e+04 -8.78911e+04 9.90234e+05 2.96844e+02 2.27422e+02 Constr. rmsd 2.90836e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 28325999 vol min/aver 0.347! load imb.: force 11.3% pme mesh/force 1.104 Step Time 28326000 56652.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60115e+03 2.43487e+04 1.79413e+04 1.88650e+02 3.46718e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58983e+04 -2.16846e+03 -2.58442e+05 6.11434e+02 -1.43553e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50490e+04 -8.85042e+04 9.90261e+05 2.94654e+02 -3.93323e+02 Constr. rmsd 2.94954e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28326999 vol min/aver 0.332! load imb.: force 9.7% pme mesh/force 1.110 Step Time 28327000 56654.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50748e+03 2.43626e+04 1.79766e+04 2.19280e+02 3.34505e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63062e+04 -1.89732e+03 -2.59567e+05 5.95490e+02 -1.44151e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51807e+04 -8.89706e+04 9.90331e+05 2.95359e+02 -2.71766e+02 Constr. rmsd 2.92915e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28327999 vol min/aver 0.365! load imb.: force 11.4% pme mesh/force 1.122 Step Time 28328000 56656.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50480e+03 2.44426e+04 1.76822e+04 1.66365e+02 3.49628e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61523e+04 -2.16198e+03 -2.58964e+05 6.25666e+02 -1.44056e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52747e+04 -8.87813e+04 9.90444e+05 2.95862e+02 2.52990e+02 Constr. rmsd 2.92313e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28328999 vol min/aver 0.374! load imb.: force 16.9% pme mesh/force 1.038 Step Time 28329000 56658.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44360e+03 2.43791e+04 1.79726e+04 1.66628e+02 3.33886e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58104e+04 -2.37379e+03 -2.57407e+05 6.38960e+02 -1.43030e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55045e+04 -8.75260e+04 9.90302e+05 2.97092e+02 -5.95087e+02 Constr. rmsd 3.11862e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28329999 vol min/aver 0.370! load imb.: force 10.1% pme mesh/force 1.094 Step Time 28330000 56660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54418e+03 2.43898e+04 1.78552e+04 1.98762e+02 3.35547e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60360e+04 -1.99728e+03 -2.59114e+05 6.24399e+02 -1.44107e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56011e+04 -8.85060e+04 9.90400e+05 2.97609e+02 -3.25831e+02 Constr. rmsd 3.11137e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 28330999 vol min/aver 0.368! load imb.: force 8.5% pme mesh/force 1.135 Step Time 28331000 56662.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59998e+03 2.43122e+04 1.79430e+04 2.35156e+02 3.40599e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60605e+04 -2.15370e+03 -2.58612e+05 6.39162e+02 -1.43570e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52396e+04 -8.83301e+04 9.90389e+05 2.95674e+02 -1.12990e+02 Constr. rmsd 3.02261e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28331999 vol min/aver 0.377! load imb.: force 9.6% pme mesh/force 1.073 Step Time 28332000 56664.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55365e+03 2.41053e+04 1.78384e+04 2.07260e+02 3.39599e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61544e+04 -1.51866e+03 -2.59469e+05 6.10700e+02 -1.44122e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55159e+04 -8.86057e+04 9.90383e+05 2.97153e+02 -9.18044e+01 Constr. rmsd 3.06685e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28332999 vol min/aver 0.345! load imb.: force 10.3% pme mesh/force 1.109 Step Time 28333000 56666.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21854e+03 2.46318e+04 1.79289e+04 1.87446e+02 3.44379e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58594e+04 -1.72654e+03 -2.59637e+05 6.18973e+02 -1.44475e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49721e+04 -8.95028e+04 9.90429e+05 2.94243e+02 2.17493e+02 Constr. rmsd 2.89013e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28333999 vol min/aver 0.374! load imb.: force 13.7% pme mesh/force 1.111 Step Time 28334000 56668.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57149e+03 2.46938e+04 1.79893e+04 1.80877e+02 3.45610e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62461e+04 -1.98393e+03 -2.58934e+05 6.10810e+02 -1.43170e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54277e+04 -8.77419e+04 9.90519e+05 2.96681e+02 5.79649e+01 Constr. rmsd 2.89832e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28334999 vol min/aver 0.334! load imb.: force 9.4% pme mesh/force 1.120 Step Time 28335000 56670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55611e+03 2.40918e+04 1.78973e+04 1.91436e+02 3.42487e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61575e+04 -2.23824e+03 -2.58537e+05 6.02578e+02 -1.43854e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55020e+04 -8.83517e+04 9.90475e+05 2.97079e+02 -9.92173e+01 Constr. rmsd 3.10505e-06 DD step 28335999 vol min/aver 0.332 load imb.: force 9.3% pme mesh/force 1.163 Step Time 28336000 56672.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36364e+03 2.42747e+04 1.78539e+04 2.20324e+02 3.43206e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63190e+04 -3.07514e+03 -2.57656e+05 6.28234e+02 -1.43639e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57518e+04 -8.78873e+04 9.90510e+05 2.98416e+02 -2.47111e+02 Constr. rmsd 3.04103e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 28336999 vol min/aver 0.324! load imb.: force 10.0% pme mesh/force 1.089 Step Time 28337000 56674.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43532e+03 2.41406e+04 1.79876e+04 1.68995e+02 3.38427e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65199e+04 -2.33716e+03 -2.59328e+05 6.44903e+02 -1.44383e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54545e+04 -8.89288e+04 9.90653e+05 2.96824e+02 -3.46271e+02 Constr. rmsd 2.95109e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28337999 vol min/aver 0.340! load imb.: force 7.8% pme mesh/force 1.112 Step Time 28338000 56676.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47555e+03 2.46670e+04 1.79388e+04 2.23686e+02 3.38696e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61373e+04 -2.26714e+03 -2.58156e+05 6.22175e+02 -1.42972e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52094e+04 -8.77622e+04 9.90778e+05 2.95512e+02 -8.62036e+01 Constr. rmsd 2.90913e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28338999 vol min/aver 0.352! load imb.: force 9.4% pme mesh/force 1.137 Step Time 28339000 56678.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45424e+03 2.43637e+04 1.78832e+04 2.10422e+02 3.39916e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60221e+04 -1.58176e+03 -2.58976e+05 6.00914e+02 -1.43624e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48450e+04 -8.87795e+04 9.90670e+05 2.93562e+02 -3.62888e+02 Constr. rmsd 3.05155e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28339999 vol min/aver 0.352! load imb.: force 11.8% pme mesh/force 1.103 Step Time 28340000 56680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53771e+03 2.41710e+04 1.78507e+04 1.87464e+02 3.40953e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63578e+04 -2.13974e+03 -2.59280e+05 6.30659e+02 -1.44275e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50229e+04 -8.92518e+04 9.90822e+05 2.94514e+02 -5.27743e+01 Constr. rmsd 3.08779e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28340999 vol min/aver 0.353! load imb.: force 9.9% pme mesh/force 1.110 Step Time 28341000 56682.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52490e+03 2.40082e+04 1.80309e+04 1.98651e+02 3.40235e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61906e+04 -2.78019e+03 -2.58682e+05 5.82976e+02 -1.44523e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53795e+04 -8.91437e+04 9.90907e+05 2.96423e+02 -4.25021e+02 Constr. rmsd 3.15033e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 28341999 vol min/aver 0.356! load imb.: force 10.9% pme mesh/force 1.088 Step Time 28342000 56684.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35288e+03 2.42559e+04 1.79875e+04 1.65127e+02 3.55340e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62903e+04 -2.48906e+03 -2.59489e+05 6.05541e+02 -1.44768e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47902e+04 -8.99775e+04 9.91228e+05 2.93268e+02 2.30343e+02 Constr. rmsd 2.88047e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28342999 vol min/aver 0.350! load imb.: force 9.5% pme mesh/force 1.121 Step Time 28343000 56686.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59512e+03 2.42996e+04 1.76269e+04 1.84230e+02 3.41651e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62901e+04 -2.17253e+03 -2.58715e+05 6.14310e+02 -1.43861e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47671e+04 -8.90935e+04 9.91199e+05 2.93145e+02 -1.19425e+02 Constr. rmsd 2.98802e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 28343999 vol min/aver 0.350! load imb.: force 10.9% pme mesh/force 1.099 Step Time 28344000 56688.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45469e+03 2.42272e+04 1.78335e+04 1.90741e+02 3.34071e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60412e+04 -2.69433e+03 -2.58989e+05 6.10768e+02 -1.44985e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49654e+04 -9.00194e+04 9.91271e+05 2.94206e+02 -8.30865e+02 Constr. rmsd 3.11780e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28344999 vol min/aver 0.329! load imb.: force 14.5% pme mesh/force 1.071 Step Time 28345000 56690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68624e+03 2.39667e+04 1.76549e+04 1.71900e+02 3.33841e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65818e+04 -2.15148e+03 -2.59290e+05 6.47196e+02 -1.44394e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55761e+04 -8.88178e+04 9.91287e+05 2.97475e+02 -3.67655e+02 Constr. rmsd 3.12972e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28345999 vol min/aver 0.361! load imb.: force 12.0% pme mesh/force 1.094 Step Time 28346000 56692.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67527e+03 2.41331e+04 1.77563e+04 1.94445e+02 3.48897e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63867e+04 -2.47881e+03 -2.58912e+05 6.26651e+02 -1.44130e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50349e+04 -8.90947e+04 9.91343e+05 2.94578e+02 1.70684e+02 Constr. rmsd 3.03737e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28346999 vol min/aver 0.350! load imb.: force 9.6% pme mesh/force 1.095 Step Time 28347000 56694.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52974e+03 2.46478e+04 1.80682e+04 2.11532e+02 3.42315e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62433e+04 -2.35968e+03 -2.58907e+05 6.05291e+02 -1.43537e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55701e+04 -8.79672e+04 9.91415e+05 2.97443e+02 -2.79733e+02 Constr. rmsd 3.03117e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28347999 vol min/aver 0.355! load imb.: force 8.9% pme mesh/force 1.069 Step Time 28348000 56696.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61470e+03 2.41157e+04 1.78726e+04 2.12729e+02 3.48732e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63863e+04 -2.00633e+03 -2.60112e+05 6.43426e+02 -1.44786e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53297e+04 -8.94560e+04 9.91386e+05 2.96157e+02 -1.71273e+02 Constr. rmsd 2.98280e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28348999 vol min/aver 0.370! load imb.: force 9.6% pme mesh/force 1.057 Step Time 28349000 56698.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59899e+03 2.45173e+04 1.78084e+04 2.32466e+02 3.42926e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62169e+04 -2.53413e+03 -2.58824e+05 6.19770e+02 -1.43935e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53916e+04 -8.85438e+04 9.91345e+05 2.96488e+02 -5.43450e+02 Constr. rmsd 2.96261e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28349999 vol min/aver 0.371! load imb.: force 9.4% pme mesh/force 1.091 Step Time 28350000 56700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52321e+03 2.44315e+04 1.79932e+04 1.74458e+02 3.41645e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60941e+04 -2.04691e+03 -2.59224e+05 6.27900e+02 -1.44010e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49982e+04 -8.90116e+04 9.91343e+05 2.94382e+02 -1.61763e+01 Constr. rmsd 2.96379e-06 DD step 28350999 vol min/aver 0.363 load imb.: force 9.2% pme mesh/force 1.115 Step Time 28351000 56702.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43156e+03 2.42306e+04 1.79689e+04 1.73649e+02 3.50446e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63555e+04 -2.29011e+03 -2.59150e+05 6.09975e+02 -1.44166e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50228e+04 -8.91427e+04 9.91437e+05 2.94514e+02 -3.54409e+02 Constr. rmsd 2.95634e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28351999 vol min/aver 0.367! load imb.: force 10.5% pme mesh/force 1.084 Step Time 28352000 56704.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47028e+03 2.42710e+04 1.79706e+04 1.56731e+02 3.49740e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60516e+04 -2.53060e+03 -2.58385e+05 6.07884e+02 -1.43890e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50848e+04 -8.88056e+04 9.91293e+05 2.94845e+02 -3.35517e+02 Constr. rmsd 2.98495e-06 DD step 28352999 vol min/aver 0.371 load imb.: force 9.7% pme mesh/force 1.062 Step Time 28353000 56706.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35637e+03 2.43297e+04 1.78421e+04 1.62202e+02 3.49567e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62082e+04 -2.05936e+03 -2.59908e+05 6.11150e+02 -1.44962e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55855e+04 -8.93768e+04 9.91409e+05 2.97525e+02 5.34557e+02 Constr. rmsd 2.95246e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28353999 vol min/aver 0.366! load imb.: force 9.0% pme mesh/force 1.109 Step Time 28354000 56708.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44615e+03 2.43929e+04 1.78430e+04 1.72661e+02 3.43174e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59729e+04 -1.58637e+03 -2.60235e+05 6.25737e+02 -1.44936e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50407e+04 -8.98954e+04 9.91509e+05 2.94609e+02 4.29279e+02 Constr. rmsd 2.91722e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28354999 vol min/aver 0.378! load imb.: force 8.4% pme mesh/force 1.136 Step Time 28355000 56710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51293e+03 2.44040e+04 1.81445e+04 1.78454e+02 3.58812e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63147e+04 -2.22736e+03 -2.58958e+05 6.07700e+02 -1.43435e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53987e+04 -8.80363e+04 9.91586e+05 2.96526e+02 -1.07707e+02 Constr. rmsd 2.93392e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 28355999 vol min/aver 0.371! load imb.: force 9.8% pme mesh/force 1.118 Step Time 28356000 56712.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50852e+03 2.47459e+04 1.78516e+04 1.92465e+02 3.39917e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61879e+04 -2.47849e+03 -2.58270e+05 6.49877e+02 -1.43213e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51229e+04 -8.80904e+04 9.91612e+05 2.95049e+02 -6.09833e+02 Constr. rmsd 3.11040e-06 DD step 28356999 vol min/aver 0.372 load imb.: force 11.6% pme mesh/force 1.079 Step Time 28357000 56714.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34804e+03 2.44974e+04 1.80248e+04 1.70306e+02 3.46256e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60049e+04 -1.56150e+03 -2.59384e+05 6.06365e+02 -1.43832e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50724e+04 -8.87591e+04 9.91694e+05 2.94779e+02 4.02248e+02 Constr. rmsd 2.89975e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28357999 vol min/aver 0.347! load imb.: force 11.6% pme mesh/force 1.092 Step Time 28358000 56716.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54845e+03 2.43743e+04 1.81662e+04 1.62020e+02 3.44666e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61261e+04 -2.25264e+03 -2.58867e+05 5.94275e+02 -1.43702e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53915e+04 -8.83102e+04 9.91712e+05 2.96487e+02 2.64878e+01 Constr. rmsd 3.07721e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28358999 vol min/aver 0.364! load imb.: force 10.2% pme mesh/force 1.101 Step Time 28359000 56718.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46819e+03 2.45080e+04 1.80119e+04 2.09198e+02 3.49670e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63002e+04 -2.16311e+03 -2.58582e+05 6.51917e+02 -1.43100e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60114e+04 -8.70881e+04 9.91726e+05 2.99805e+02 -5.00550e+01 Constr. rmsd 3.14765e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28359999 vol min/aver 0.362! load imb.: force 11.2% pme mesh/force 1.132 Step Time 28360000 56720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61651e+03 2.46469e+04 1.79763e+04 1.80067e+02 3.43648e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60735e+04 -2.34744e+03 -2.58084e+05 6.29377e+02 -1.42872e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61767e+04 -8.66950e+04 9.91815e+05 3.00690e+02 -2.80051e+02 Constr. rmsd 3.01522e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28360999 vol min/aver 0.361! load imb.: force 15.7% pme mesh/force 1.042 Step Time 28361000 56722.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50644e+03 2.44059e+04 1.79458e+04 2.13802e+02 3.40320e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60459e+04 -1.78883e+03 -2.59273e+05 6.18877e+02 -1.43922e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54682e+04 -8.84534e+04 9.91855e+05 2.96898e+02 2.28225e+02 Constr. rmsd 3.11785e-06 DD step 28361999 vol min/aver 0.344 load imb.: force 10.8% pme mesh/force 1.066 Step Time 28362000 56724.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57312e+03 2.44293e+04 1.78912e+04 1.86406e+02 3.52996e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61152e+04 -3.41202e+03 -2.57250e+05 6.07126e+02 -1.43330e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52935e+04 -8.80361e+04 9.91844e+05 2.95963e+02 -1.62832e+02 Constr. rmsd 2.99948e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28362999 vol min/aver 0.334! load imb.: force 8.6% pme mesh/force 1.119 Step Time 28363000 56726.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35425e+03 2.41263e+04 1.76609e+04 1.78377e+02 3.40998e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59685e+04 -2.43609e+03 -2.58737e+05 6.23457e+02 -1.44852e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53028e+04 -8.95490e+04 9.91928e+05 2.96012e+02 -4.16888e+00 Constr. rmsd 3.09277e-06 DD step 28363999 vol min/aver 0.318 load imb.: force 11.8% pme mesh/force 1.115 Step Time 28364000 56728.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66664e+03 2.43368e+04 1.78202e+04 1.92233e+02 3.47916e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58933e+04 -2.08468e+03 -2.58477e+05 6.24391e+02 -1.43549e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47599e+04 -8.87891e+04 9.91916e+05 2.93107e+02 -3.43521e+02 Constr. rmsd 2.91309e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28364999 vol min/aver 0.342! load imb.: force 12.4% pme mesh/force 1.110 Step Time 28365000 56730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61644e+03 2.42857e+04 1.78791e+04 1.75070e+02 3.46027e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58722e+04 -2.43145e+03 -2.57786e+05 6.88499e+02 -1.43240e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54882e+04 -8.77520e+04 9.91913e+05 2.97005e+02 3.35200e+02 Constr. rmsd 3.03803e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28365999 vol min/aver 0.340! load imb.: force 11.2% pme mesh/force 1.066 Step Time 28366000 56732.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59269e+03 2.46805e+04 1.80849e+04 2.12380e+02 3.60283e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60748e+04 -1.98027e+03 -2.58431e+05 6.15431e+02 -1.42548e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64856e+04 -8.60625e+04 9.91900e+05 3.02343e+02 4.15211e+02 Constr. rmsd 3.12150e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 28366999 vol min/aver 0.357! load imb.: force 12.0% pme mesh/force 1.052 Step Time 28367000 56734.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44621e+03 2.43874e+04 1.81947e+04 1.81623e+02 3.42445e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61432e+04 -2.39448e+03 -2.58019e+05 6.46754e+02 -1.42989e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53804e+04 -8.76083e+04 9.91974e+05 2.96428e+02 1.67453e+02 Constr. rmsd 3.10512e-06 DD step 28367999 vol min/aver 0.348 load imb.: force 9.0% pme mesh/force 1.125 Step Time 28368000 56736.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34051e+03 2.41285e+04 1.80553e+04 1.89200e+02 3.49242e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57662e+04 -2.02135e+03 -2.58697e+05 6.29599e+02 -1.44117e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53804e+04 -8.87363e+04 9.91930e+05 2.96428e+02 1.15263e+02 Constr. rmsd 2.94970e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28368999 vol min/aver 0.370! load imb.: force 10.7% pme mesh/force 1.090 Step Time 28369000 56738.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44109e+03 2.40212e+04 1.79690e+04 2.20286e+02 3.44807e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60970e+04 -2.31420e+03 -2.58988e+05 6.31594e+02 -1.44474e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57363e+04 -8.87375e+04 9.92012e+05 2.98333e+02 2.23097e+02 Constr. rmsd 3.10024e-06 DD step 28369999 vol min/aver 0.361 load imb.: force 11.5% pme mesh/force 1.142 Step Time 28370000 56740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51776e+03 2.43912e+04 1.80476e+04 1.85803e+02 3.36352e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60606e+04 -2.60599e+03 -2.58023e+05 6.40247e+02 -1.43422e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51026e+04 -8.83197e+04 9.92063e+05 2.94941e+02 -1.78080e+02 Constr. rmsd 3.06009e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28370999 vol min/aver 0.374! load imb.: force 13.9% pme mesh/force 1.126 Step Time 28371000 56742.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29853e+03 2.41438e+04 1.78700e+04 1.61355e+02 3.44518e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61163e+04 -2.44741e+03 -2.58652e+05 6.16432e+02 -1.44448e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56698e+04 -8.87778e+04 9.92045e+05 2.97977e+02 -5.67250e+01 Constr. rmsd 3.02913e-06 DD step 28371999 vol min/aver 0.365 load imb.: force 8.0% pme mesh/force 1.099 Step Time 28372000 56744.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53090e+03 2.41167e+04 1.79894e+04 1.82872e+02 3.43213e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60342e+04 -1.59977e+03 -2.59109e+05 5.92935e+02 -1.43830e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55978e+04 -8.82322e+04 9.92070e+05 2.97592e+02 2.12881e+02 Constr. rmsd 3.00985e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28372999 vol min/aver 0.349! load imb.: force 15.3% pme mesh/force 1.107 Step Time 28373000 56746.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39585e+03 2.44511e+04 1.79115e+04 1.75758e+02 3.43638e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59799e+04 -2.16214e+03 -2.58760e+05 6.22735e+02 -1.43949e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52266e+04 -8.87223e+04 9.92199e+05 2.95604e+02 1.12519e+02 Constr. rmsd 3.05035e-06 DD step 28373999 vol min/aver 0.363 load imb.: force 8.6% pme mesh/force 1.126 Step Time 28374000 56748.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.78159e+03 2.45836e+04 1.78987e+04 1.70849e+02 3.42801e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61115e+04 -2.77710e+03 -2.57993e+05 6.03284e+02 -1.43193e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61603e+04 -8.70325e+04 9.92277e+05 3.00602e+02 -2.55846e+02 Constr. rmsd 3.08851e-06 DD step 28374999 vol min/aver 0.362 load imb.: force 9.9% pme mesh/force 1.114 Step Time 28375000 56750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47964e+03 2.46570e+04 1.78420e+04 1.65560e+02 3.44298e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60074e+04 -2.11670e+03 -2.58875e+05 6.52605e+02 -1.43745e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58956e+04 -8.78493e+04 9.92269e+05 2.99185e+02 1.16779e+02 Constr. rmsd 3.00301e-06 DD step 28375999 vol min/aver 0.378 load imb.: force 7.8% pme mesh/force 1.121 Step Time 28376000 56752.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50799e+03 2.43002e+04 1.78993e+04 1.94279e+02 3.54773e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61316e+04 -2.67921e+03 -2.58112e+05 6.15538e+02 -1.43595e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54131e+04 -8.81817e+04 9.92297e+05 2.96603e+02 -4.19942e+02 Constr. rmsd 2.99974e-06 DD step 28376999 vol min/aver 0.376 load imb.: force 10.3% pme mesh/force 1.078 Step Time 28377000 56754.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41273e+03 2.40835e+04 1.80536e+04 1.51232e+02 3.52398e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62453e+04 -2.23906e+03 -2.58546e+05 6.35765e+02 -1.43679e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57057e+04 -8.79735e+04 9.92346e+05 2.98169e+02 2.27940e+02 Constr. rmsd 2.99661e-06 DD step 28377999 vol min/aver 0.378 load imb.: force 7.6% pme mesh/force 1.129 Step Time 28378000 56756.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44643e+03 2.44263e+04 1.79995e+04 1.87887e+02 3.46397e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61106e+04 -1.91532e+03 -2.58687e+05 6.09882e+02 -1.43358e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55683e+04 -8.77898e+04 9.92345e+05 2.97433e+02 8.75254e+01 Constr. rmsd 2.97198e-06 DD step 28378999 vol min/aver 0.374 load imb.: force 10.6% pme mesh/force 1.082 Step Time 28379000 56758.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47600e+03 2.39600e+04 1.80113e+04 1.97695e+02 3.37645e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58180e+04 -2.86665e+03 -2.57983e+05 6.10430e+02 -1.44400e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53504e+04 -8.90498e+04 9.92332e+05 2.96267e+02 -8.55478e+01 Constr. rmsd 3.05861e-06 DD step 28379999 vol min/aver 0.375 load imb.: force 9.6% pme mesh/force 1.070 Step Time 28380000 56760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43066e+03 2.44004e+04 1.79388e+04 2.06750e+02 3.41460e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60711e+04 -2.87941e+03 -2.58864e+05 6.53493e+02 -1.44628e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52872e+04 -8.93406e+04 9.92600e+05 2.95929e+02 -2.03906e+02 Constr. rmsd 3.04378e-06 DD step 28380999 vol min/aver 0.372 load imb.: force 10.6% pme mesh/force 1.121 Step Time 28381000 56762.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38000e+03 2.44109e+04 1.79442e+04 2.17040e+02 3.45871e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60837e+04 -2.82672e+03 -2.59016e+05 6.44889e+02 -1.44703e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53559e+04 -8.93470e+04 9.92712e+05 2.96297e+02 -8.24572e+01 Constr. rmsd 2.97193e-06 DD step 28381999 vol min/aver 0.378 load imb.: force 9.4% pme mesh/force 1.093 Step Time 28382000 56764.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39525e+03 2.44606e+04 1.79744e+04 1.59908e+02 3.42315e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63621e+04 -2.26494e+03 -2.59596e+05 6.52126e+02 -1.44433e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52032e+04 -8.92299e+04 9.92736e+05 2.95479e+02 3.96154e+02 Constr. rmsd 3.06180e-06 DD step 28382999 vol min/aver 0.373 load imb.: force 14.5% pme mesh/force 1.104 Step Time 28383000 56766.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49348e+03 2.41029e+04 1.80773e+04 1.71494e+02 3.39977e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59059e+04 -2.45878e+03 -2.58972e+05 5.99293e+02 -1.44681e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55909e+04 -8.90902e+04 9.92646e+05 2.97554e+02 1.85206e+01 Constr. rmsd 3.15980e-06 DD step 28383999 vol min/aver 0.379 load imb.: force 9.5% pme mesh/force 1.093 Step Time 28384000 56768.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55057e+03 2.40253e+04 1.80748e+04 1.99954e+02 3.51552e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60973e+04 -2.27365e+03 -2.59448e+05 5.94894e+02 -1.44663e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52513e+04 -8.94120e+04 9.92751e+05 2.95736e+02 -4.12799e+01 Constr. rmsd 2.96324e-06 DD step 28384999 vol min/aver 0.376 load imb.: force 11.3% pme mesh/force 1.071 Step Time 28385000 56770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35345e+03 2.43794e+04 1.78070e+04 2.04827e+02 3.42413e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61407e+04 -2.38658e+03 -2.58701e+05 5.90211e+02 -1.44187e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56283e+04 -8.85591e+04 9.92831e+05 2.97755e+02 -8.64712e+01 Constr. rmsd 2.99325e-06 DD step 28385999 vol min/aver 0.371 load imb.: force 9.4% pme mesh/force 1.097 Step Time 28386000 56772.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51135e+03 2.42562e+04 1.81654e+04 1.63292e+02 3.44654e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58155e+04 -2.19927e+03 -2.58855e+05 6.43610e+02 -1.44052e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51247e+04 -8.89274e+04 9.92816e+05 2.95059e+02 1.26826e+01 Constr. rmsd 3.15477e-06 DD step 28386999 vol min/aver 0.373 load imb.: force 9.0% pme mesh/force 1.108 Step Time 28387000 56774.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39792e+03 2.44538e+04 1.79435e+04 1.68923e+02 3.41016e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60203e+04 -2.44942e+03 -2.58979e+05 6.56133e+02 -1.44378e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50339e+04 -8.93442e+04 9.92938e+05 2.94573e+02 -1.70004e+02 Constr. rmsd 3.04218e-06 DD step 28387999 vol min/aver 0.389 load imb.: force 9.8% pme mesh/force 1.107 Step Time 28388000 56776.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53511e+03 2.42126e+04 1.80858e+04 1.99286e+02 3.53680e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62477e+04 -2.66445e+03 -2.58394e+05 6.27336e+02 -1.43614e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56759e+04 -8.79384e+04 9.92968e+05 2.98009e+02 -7.76715e+01 Constr. rmsd 3.08795e-06 DD step 28388999 vol min/aver 0.378 load imb.: force 8.6% pme mesh/force 1.077 Step Time 28389000 56778.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50574e+03 2.46259e+04 1.78296e+04 1.60562e+02 3.44162e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59669e+04 -2.15231e+03 -2.58661e+05 5.84593e+02 -1.43698e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55214e+04 -8.81764e+04 9.92934e+05 2.97183e+02 1.65480e+02 Constr. rmsd 3.20081e-06 DD step 28389999 vol min/aver 0.375 load imb.: force 13.9% pme mesh/force 1.059 Step Time 28390000 56780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48818e+03 2.41451e+04 1.78979e+04 2.03698e+02 3.51125e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63930e+04 -1.91240e+03 -2.59512e+05 6.51187e+02 -1.44135e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52625e+04 -8.88721e+04 9.92912e+05 2.95797e+02 -2.13559e+02 Constr. rmsd 3.14616e-06 DD step 28390999 vol min/aver 0.371 load imb.: force 12.4% pme mesh/force 1.056 Step Time 28391000 56782.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39920e+03 2.44282e+04 1.79656e+04 1.62059e+02 3.39268e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61911e+04 -2.40511e+03 -2.59005e+05 6.24337e+02 -1.44247e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49382e+04 -8.93085e+04 9.93021e+05 2.94061e+02 4.05146e+02 Constr. rmsd 2.99008e-06 DD step 28391999 vol min/aver 0.377 load imb.: force 11.3% pme mesh/force 1.091 Step Time 28392000 56784.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40553e+03 2.41810e+04 1.78234e+04 2.24616e+02 3.46314e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62971e+04 -2.31645e+03 -2.59622e+05 6.07004e+02 -1.44937e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46031e+04 -9.03338e+04 9.92939e+05 2.92267e+02 -4.36953e+02 Constr. rmsd 3.09903e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28392999 vol min/aver 0.368! load imb.: force 10.2% pme mesh/force 1.044 Step Time 28393000 56786.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51337e+03 2.42550e+04 1.77961e+04 1.78876e+02 3.36242e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61080e+04 -2.12289e+03 -2.59013e+05 6.22448e+02 -1.44300e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47139e+04 -8.95863e+04 9.93059e+05 2.92860e+02 -5.80579e+02 Constr. rmsd 3.00592e-06 DD step 28393999 vol min/aver 0.377 load imb.: force 14.2% pme mesh/force 1.073 Step Time 28394000 56788.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57331e+03 2.39667e+04 1.78472e+04 1.83143e+02 3.39165e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58955e+04 -2.42480e+03 -2.58698e+05 6.03137e+02 -1.44662e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49867e+04 -8.96756e+04 9.93084e+05 2.94320e+02 -5.34016e+02 Constr. rmsd 3.03229e-06 DD step 28394999 vol min/aver 0.383 load imb.: force 9.8% pme mesh/force 1.095 Step Time 28395000 56790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63759e+03 2.42024e+04 1.77765e+04 1.81134e+02 3.38646e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62417e+04 -2.66251e+03 -2.58758e+05 5.67052e+02 -1.44428e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61489e+04 -8.82791e+04 9.93146e+05 3.00541e+02 -4.82649e+02 Constr. rmsd 3.05512e-06 DD step 28395999 vol min/aver 0.371 load imb.: force 11.4% pme mesh/force 1.078 Step Time 28396000 56792.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60645e+03 2.46322e+04 1.80087e+04 2.23423e+02 3.41478e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60110e+04 -2.72469e+03 -2.58631e+05 6.11790e+02 -1.43847e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52178e+04 -8.86297e+04 9.93362e+05 2.95557e+02 2.54872e+02 Constr. rmsd 3.20325e-06 DD step 28396999 vol min/aver 0.383 load imb.: force 8.3% pme mesh/force 1.077 Step Time 28397000 56794.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46517e+03 2.47349e+04 1.79558e+04 2.15808e+02 3.45481e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61448e+04 -2.33570e+03 -2.59163e+05 6.03770e+02 -1.43924e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53658e+04 -8.85580e+04 9.93377e+05 2.96350e+02 -1.63337e+02 Constr. rmsd 2.95540e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28397999 vol min/aver 0.378! load imb.: force 11.6% pme mesh/force 1.059 Step Time 28398000 56796.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28255e+03 2.43763e+04 1.78888e+04 1.73955e+02 3.50534e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61096e+04 -2.83884e+03 -2.58203e+05 6.14492e+02 -1.44090e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54206e+04 -8.86699e+04 9.93372e+05 2.96643e+02 4.76478e+02 Constr. rmsd 2.95276e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28398999 vol min/aver 0.358! load imb.: force 11.9% pme mesh/force 1.068 Step Time 28399000 56798.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42340e+03 2.40645e+04 1.77172e+04 1.92964e+02 3.37154e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60130e+04 -2.15318e+03 -2.58851e+05 6.34605e+02 -1.44587e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49251e+04 -8.96614e+04 9.93365e+05 2.93991e+02 2.03573e+01 Constr. rmsd 3.04990e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28399999 vol min/aver 0.374! load imb.: force 8.9% pme mesh/force 1.079 Step Time 28400000 56800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30119e+03 2.42008e+04 1.80070e+04 1.99110e+02 3.44093e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60182e+04 -3.01005e+03 -2.58335e+05 6.18004e+02 -1.44560e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53623e+04 -8.91976e+04 9.93484e+05 2.96331e+02 -2.94251e+02 Constr. rmsd 3.03319e-06 DD step 28400999 vol min/aver 0.387 load imb.: force 8.6% pme mesh/force 1.092 Step Time 28401000 56802.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38131e+03 2.43719e+04 1.79779e+04 2.24635e+02 3.42344e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60907e+04 -2.58478e+03 -2.58816e+05 6.58438e+02 -1.44273e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52092e+04 -8.90638e+04 9.93489e+05 2.95511e+02 2.20811e+02 Constr. rmsd 3.07296e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28401999 vol min/aver 0.404! load imb.: force 11.9% pme mesh/force 1.094 Step Time 28402000 56804.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38494e+03 2.42727e+04 1.80110e+04 1.73299e+02 3.50169e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60174e+04 -2.04645e+03 -2.59405e+05 6.14703e+02 -1.44476e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53441e+04 -8.91316e+04 9.93568e+05 2.96234e+02 3.69467e+02 Constr. rmsd 3.05208e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28402999 vol min/aver 0.374! load imb.: force 11.6% pme mesh/force 1.078 Step Time 28403000 56806.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48527e+03 2.44751e+04 1.79203e+04 1.77359e+02 3.42660e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59880e+04 -2.37488e+03 -2.58900e+05 6.09673e+02 -1.44192e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50406e+04 -8.91518e+04 9.93506e+05 2.94609e+02 7.03185e+01 Constr. rmsd 3.00808e-06 DD step 28403999 vol min/aver 0.359 load imb.: force 12.2% pme mesh/force 1.088 Step Time 28404000 56808.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49869e+03 2.41947e+04 1.79966e+04 2.08579e+02 3.41427e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59923e+04 -2.42131e+03 -2.58726e+05 6.17009e+02 -1.44225e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55761e+04 -8.86489e+04 9.93480e+05 2.97475e+02 5.03925e+01 Constr. rmsd 3.09349e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28404999 vol min/aver 0.381! load imb.: force 9.1% pme mesh/force 1.090 Step Time 28405000 56810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53264e+03 2.46015e+04 1.79126e+04 1.86400e+02 3.37046e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59422e+04 -2.38750e+03 -2.58231e+05 6.21414e+02 -1.43451e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47812e+04 -8.86698e+04 9.93473e+05 2.93220e+02 -2.14531e+02 Constr. rmsd 3.06351e-06 DD step 28405999 vol min/aver 0.378 load imb.: force 10.8% pme mesh/force 1.118 Step Time 28406000 56812.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50129e+03 2.40168e+04 1.79877e+04 1.46883e+02 3.45194e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60515e+04 -2.53561e+03 -2.58442e+05 6.52090e+02 -1.44169e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53796e+04 -8.87898e+04 9.93480e+05 2.96424e+02 -4.47895e+02 Constr. rmsd 2.95018e-06 DD step 28406999 vol min/aver 0.369 load imb.: force 9.8% pme mesh/force 1.083 Step Time 28407000 56814.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56122e+03 2.46820e+04 1.78825e+04 1.69825e+02 3.35373e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62994e+04 -1.97091e+03 -2.59615e+05 6.21322e+02 -1.44016e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52645e+04 -8.87510e+04 9.93638e+05 2.95807e+02 5.29099e+01 Constr. rmsd 3.09457e-06 DD step 28407999 vol min/aver 0.379 load imb.: force 11.2% pme mesh/force 1.101 Step Time 28408000 56816.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65565e+03 2.43590e+04 1.77810e+04 1.71221e+02 3.48650e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64154e+04 -2.23085e+03 -2.59638e+05 6.20278e+02 -1.44380e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50033e+04 -8.93769e+04 9.93678e+05 2.94409e+02 5.13696e+01 Constr. rmsd 3.08816e-06 DD step 28408999 vol min/aver 0.369 load imb.: force 12.1% pme mesh/force 1.046 Step Time 28409000 56818.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68365e+03 2.43669e+04 1.79103e+04 1.56769e+02 3.41506e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60691e+04 -2.26381e+03 -2.59216e+05 6.33902e+02 -1.44245e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51818e+04 -8.90628e+04 9.93726e+05 2.95364e+02 -1.33094e+02 Constr. rmsd 3.08035e-06 DD step 28409999 vol min/aver 0.382 load imb.: force 9.9% pme mesh/force 1.105 Step Time 28410000 56820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64928e+03 2.45349e+04 1.80530e+04 1.92406e+02 3.38579e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60056e+04 -2.68514e+03 -2.58594e+05 6.11117e+02 -1.43847e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53033e+04 -8.85435e+04 9.93768e+05 2.96015e+02 -7.11870e+02 Constr. rmsd 3.05716e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28410999 vol min/aver 0.382! load imb.: force 8.4% pme mesh/force 1.090 Step Time 28411000 56822.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50241e+03 2.42738e+04 1.78090e+04 1.96791e+02 3.49567e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60857e+04 -1.24987e+03 -2.59441e+05 6.18538e+02 -1.43709e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54375e+04 -8.82717e+04 9.93677e+05 2.96733e+02 3.48567e+01 Constr. rmsd 3.04419e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 28411999 vol min/aver 0.368! load imb.: force 11.3% pme mesh/force 1.083 Step Time 28412000 56824.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53092e+03 2.47103e+04 1.78105e+04 1.64508e+02 3.51952e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62393e+04 -2.57879e+03 -2.58509e+05 6.16460e+02 -1.43496e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52769e+04 -8.82190e+04 9.93668e+05 2.95874e+02 -9.06255e+01 Constr. rmsd 3.07426e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 28412999 vol min/aver 0.373! load imb.: force 11.2% pme mesh/force 1.062 Step Time 28413000 56826.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48331e+03 2.48471e+04 1.79342e+04 1.84331e+02 3.47351e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62947e+04 -2.15701e+03 -2.58547e+05 6.63176e+02 -1.42824e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57141e+04 -8.71101e+04 9.93759e+05 2.98214e+02 -2.38174e+02 Constr. rmsd 3.03928e-06 DD step 28413999 vol min/aver 0.350 load imb.: force 12.8% pme mesh/force 1.102 Step Time 28414000 56828.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61649e+03 2.42976e+04 1.79205e+04 1.91393e+02 3.45149e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63573e+04 -1.81437e+03 -2.59775e+05 6.83342e+02 -1.44071e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58216e+04 -8.82497e+04 9.93805e+05 2.98789e+02 3.61308e+02 Constr. rmsd 3.09119e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28414999 vol min/aver 0.371! load imb.: force 12.6% pme mesh/force 1.121 Step Time 28415000 56830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54083e+03 2.48800e+04 1.78955e+04 2.07051e+02 3.49122e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63573e+04 -1.89651e+03 -2.59331e+05 6.50059e+02 -1.43206e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60028e+04 -8.72029e+04 9.93966e+05 2.99759e+02 2.53964e+02 Constr. rmsd 3.13214e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28415999 vol min/aver 0.380! load imb.: force 9.7% pme mesh/force 1.071 Step Time 28416000 56832.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.80018e+03 2.43358e+04 1.80156e+04 2.11826e+02 3.46101e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62088e+04 -1.72307e+03 -2.58980e+05 6.62051e+02 -1.43008e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58818e+04 -8.71258e+04 9.93989e+05 2.99111e+02 1.30724e+02 Constr. rmsd 2.97484e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28416999 vol min/aver 0.371! load imb.: force 9.8% pme mesh/force 1.082 Step Time 28417000 56834.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48251e+03 2.44327e+04 1.80402e+04 2.12906e+02 3.40409e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60646e+04 -2.08637e+03 -2.59240e+05 6.30409e+02 -1.44059e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53095e+04 -8.87494e+04 9.93929e+05 2.96048e+02 -7.81567e+01 Constr. rmsd 2.91328e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28417999 vol min/aver 0.369! load imb.: force 11.2% pme mesh/force 1.098 Step Time 28418000 56836.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49941e+03 2.41176e+04 1.78971e+04 1.99170e+02 3.32290e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61553e+04 -1.91943e+03 -2.59919e+05 6.24792e+02 -1.45022e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63633e+04 -8.86587e+04 9.94044e+05 3.01689e+02 -6.38535e+01 Constr. rmsd 3.01093e-06 DD step 28418999 vol min/aver 0.369 load imb.: force 19.3% pme mesh/force 1.021 Step Time 28419000 56838.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41562e+03 2.42943e+04 1.78783e+04 1.88544e+02 3.31869e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61279e+04 -2.14662e+03 -2.59399e+05 6.37868e+02 -1.44684e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51299e+04 -8.95540e+04 9.94129e+05 2.95087e+02 -3.60267e+02 Constr. rmsd 2.97615e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28419999 vol min/aver 0.368! load imb.: force 12.1% pme mesh/force 1.086 Step Time 28420000 56840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52575e+03 2.41573e+04 1.79321e+04 2.16407e+02 3.46813e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60859e+04 -2.02560e+03 -2.59412e+05 6.07815e+02 -1.44445e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44930e+04 -8.99516e+04 9.94222e+05 2.91678e+02 4.23241e+01 Constr. rmsd 2.99519e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28420999 vol min/aver 0.347! load imb.: force 10.9% pme mesh/force 1.074 Step Time 28421000 56842.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46262e+03 2.44061e+04 1.78256e+04 1.81552e+02 3.44671e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63183e+04 -2.21478e+03 -2.59719e+05 6.21743e+02 -1.44671e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50976e+04 -8.95731e+04 9.94172e+05 2.94914e+02 1.42172e+02 Constr. rmsd 3.07863e-06 DD step 28421999 vol min/aver 0.343 load imb.: force 9.3% pme mesh/force 1.032 Step Time 28422000 56844.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66079e+03 2.44246e+04 1.76653e+04 2.24478e+02 3.56724e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60748e+04 -2.82387e+03 -2.57911e+05 6.03158e+02 -1.43515e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57896e+04 -8.77252e+04 9.94102e+05 2.98618e+02 -1.60980e+02 Constr. rmsd 3.11294e-06 DD step 28422999 vol min/aver 0.365 load imb.: force 10.4% pme mesh/force 1.079 Step Time 28423000 56846.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50409e+03 2.46222e+04 1.78011e+04 2.07101e+02 3.42330e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60840e+04 -2.15739e+03 -2.58478e+05 6.38869e+02 -1.43355e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56806e+04 -8.76740e+04 9.94092e+05 2.98034e+02 -4.81724e+01 Constr. rmsd 3.01348e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28423999 vol min/aver 0.367! load imb.: force 9.8% pme mesh/force 1.087 Step Time 28424000 56848.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46619e+03 2.46554e+04 1.77691e+04 2.45702e+02 3.38769e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62503e+04 -2.74581e+03 -2.58073e+05 6.73503e+02 -1.43371e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59794e+04 -8.73918e+04 9.94038e+05 2.99634e+02 -2.21054e+02 Constr. rmsd 3.02295e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28424999 vol min/aver 0.361! load imb.: force 11.9% pme mesh/force 1.096 Step Time 28425000 56850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60794e+03 2.48088e+04 1.76903e+04 1.61468e+02 3.37460e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63120e+04 -2.18751e+03 -2.58503e+05 6.29747e+02 -1.43105e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53353e+04 -8.77702e+04 9.94174e+05 2.96186e+02 -3.30683e+02 Constr. rmsd 2.98487e-06 DD step 28425999 vol min/aver 0.348 load imb.: force 12.4% pme mesh/force 1.087 Step Time 28426000 56852.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55646e+03 2.48409e+04 1.77421e+04 1.83745e+02 3.46021e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61132e+04 -1.98139e+03 -2.58658e+05 6.02600e+02 -1.43140e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55473e+04 -8.75932e+04 9.94173e+05 2.97321e+02 -6.05728e+01 Constr. rmsd 2.98291e-06 DD step 28426999 vol min/aver 0.363 load imb.: force 12.2% pme mesh/force 1.055 Step Time 28427000 56854.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42171e+03 2.45918e+04 1.77260e+04 1.55627e+02 3.52842e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64255e+04 -2.30831e+03 -2.58565e+05 6.53153e+02 -1.43371e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57932e+04 -8.75775e+04 9.94258e+05 2.98637e+02 2.55550e+02 Constr. rmsd 3.00224e-06 DD step 28427999 vol min/aver 0.371 load imb.: force 10.2% pme mesh/force 1.087 Step Time 28428000 56856.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60239e+03 2.41102e+04 1.78773e+04 1.99164e+02 3.49424e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65196e+04 -1.60792e+03 -2.59763e+05 6.81571e+02 -1.43886e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54916e+04 -8.83944e+04 9.94257e+05 2.97023e+02 4.18042e+02 Constr. rmsd 3.04720e-06 DD step 28428999 vol min/aver 0.380 load imb.: force 8.5% pme mesh/force 1.082 Step Time 28429000 56858.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51330e+03 2.43929e+04 1.80100e+04 1.94445e+02 3.51606e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63974e+04 -2.60644e+03 -2.58680e+05 6.64835e+02 -1.43597e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58851e+04 -8.77121e+04 9.94349e+05 2.99129e+02 -4.32546e+01 Constr. rmsd 3.05480e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28429999 vol min/aver 0.368! load imb.: force 8.4% pme mesh/force 1.072 Step Time 28430000 56860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61522e+03 2.45822e+04 1.79794e+04 2.17633e+02 3.39686e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59487e+04 -2.02182e+03 -2.58826e+05 6.38946e+02 -1.43469e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50571e+04 -8.84123e+04 9.94455e+05 2.94697e+02 7.68756e+01 Constr. rmsd 2.88673e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28430999 vol min/aver 0.375! load imb.: force 10.2% pme mesh/force 1.054 Step Time 28431000 56862.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45238e+03 2.45185e+04 1.80377e+04 1.92763e+02 3.51548e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63675e+04 -2.29958e+03 -2.59239e+05 6.56016e+02 -1.43799e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43585e+04 -8.94401e+04 9.94467e+05 2.90958e+02 -1.82320e+02 Constr. rmsd 2.94526e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28431999 vol min/aver 0.363! load imb.: force 9.4% pme mesh/force 1.062 Step Time 28432000 56864.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58580e+03 2.40326e+04 1.79138e+04 1.56723e+02 3.40507e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64591e+04 -2.26907e+03 -2.59615e+05 6.19698e+02 -1.44711e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52937e+04 -8.94174e+04 9.94453e+05 2.95964e+02 -4.71473e+02 Constr. rmsd 2.94859e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28432999 vol min/aver 0.353! load imb.: force 8.4% pme mesh/force 1.089 Step Time 28433000 56866.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47712e+03 2.43699e+04 1.79276e+04 2.36376e+02 3.36764e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63071e+04 -2.38965e+03 -2.58775e+05 6.29707e+02 -1.43849e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51340e+04 -8.87149e+04 9.94551e+05 2.95109e+02 2.98864e+02 Constr. rmsd 2.99222e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28433999 vol min/aver 0.337! load imb.: force 10.0% pme mesh/force 1.110 Step Time 28434000 56868.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46829e+03 2.46453e+04 1.77362e+04 1.99575e+02 3.41282e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62200e+04 -2.51499e+03 -2.57951e+05 6.37673e+02 -1.43146e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50870e+04 -8.80591e+04 9.94544e+05 2.94857e+02 -5.10441e+01 Constr. rmsd 2.99621e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28434999 vol min/aver 0.323! load imb.: force 10.7% pme mesh/force 1.100 Step Time 28435000 56870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47274e+03 2.40956e+04 1.78214e+04 1.94885e+02 3.44018e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61928e+04 -2.87525e+03 -2.57624e+05 6.27284e+02 -1.43654e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53950e+04 -8.82594e+04 9.94431e+05 2.96506e+02 -1.12871e+02 Constr. rmsd 3.06048e-06 DD step 28435999 vol min/aver 0.337 load imb.: force 12.7% pme mesh/force 1.062 Step Time 28436000 56872.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42555e+03 2.47647e+04 1.77847e+04 2.01807e+02 3.37674e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61151e+04 -2.53252e+03 -2.57763e+05 6.27678e+02 -1.43000e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60401e+04 -8.69596e+04 9.94374e+05 2.99959e+02 -3.40640e+02 Constr. rmsd 3.02888e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28436999 vol min/aver 0.352! load imb.: force 16.2% pme mesh/force 1.049 Step Time 28437000 56874.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57193e+03 2.39608e+04 1.79959e+04 1.88322e+02 3.49521e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63813e+04 -2.83980e+03 -2.57863e+05 6.48319e+02 -1.43462e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62761e+04 -8.71854e+04 9.94600e+05 3.01222e+02 -1.66388e+02 Constr. rmsd 3.07638e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28437999 vol min/aver 0.370! load imb.: force 12.7% pme mesh/force 1.100 Step Time 28438000 56876.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48593e+03 2.43557e+04 1.79073e+04 1.98282e+02 3.53559e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63305e+04 -2.11453e+03 -2.58942e+05 6.24492e+02 -1.43619e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58794e+04 -8.77392e+04 9.94588e+05 2.99099e+02 9.45414e+01 Constr. rmsd 3.02210e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28438999 vol min/aver 0.377! load imb.: force 9.3% pme mesh/force 1.084 Step Time 28439000 56878.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28883e+03 2.42595e+04 1.77830e+04 1.70570e+02 3.33708e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62242e+04 -2.22246e+03 -2.58983e+05 6.61803e+02 -1.44480e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60881e+04 -8.83921e+04 9.94747e+05 3.00216e+02 -3.73369e+02 Constr. rmsd 2.96754e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28439999 vol min/aver 0.383! load imb.: force 12.0% pme mesh/force 1.091 Step Time 28440000 56880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55977e+03 2.45483e+04 1.80647e+04 1.80340e+02 3.44150e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62099e+04 -1.79379e+03 -2.59556e+05 6.81858e+02 -1.43663e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58474e+04 -8.78156e+04 9.94904e+05 2.98928e+02 1.85189e+02 Constr. rmsd 3.11410e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28440999 vol min/aver 0.380! load imb.: force 9.9% pme mesh/force 1.087 Step Time 28441000 56882.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37137e+03 2.45248e+04 1.80417e+04 1.69640e+02 3.55607e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61306e+04 -2.43329e+03 -2.58800e+05 6.27373e+02 -1.43812e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57101e+04 -8.81014e+04 9.94931e+05 2.98193e+02 2.70902e+02 Constr. rmsd 3.00290e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28441999 vol min/aver 0.379! load imb.: force 10.0% pme mesh/force 1.111 Step Time 28442000 56884.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26863e+03 2.45452e+04 1.80275e+04 1.78726e+02 3.48465e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60429e+04 -1.43588e+03 -2.60370e+05 6.61611e+02 -1.44597e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56963e+04 -8.89006e+04 9.95030e+05 2.98118e+02 8.07928e+02 Constr. rmsd 3.00818e-06 DD step 28442999 vol min/aver 0.374 load imb.: force 11.1% pme mesh/force 1.075 Step Time 28443000 56886.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47087e+03 2.42724e+04 1.81135e+04 2.05158e+02 3.43634e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60000e+04 -2.88193e+03 -2.58475e+05 6.49260e+02 -1.44209e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49348e+04 -8.92744e+04 9.95090e+05 2.94043e+02 -8.68807e+01 Constr. rmsd 2.86362e-06 DD step 28443999 vol min/aver 0.362 load imb.: force 9.1% pme mesh/force 1.084 Step Time 28444000 56888.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48039e+03 2.39116e+04 1.81006e+04 1.99069e+02 3.51154e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61569e+04 -2.45235e+03 -2.59722e+05 5.97708e+02 -1.45217e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48770e+04 -9.03396e+04 9.95271e+05 2.93733e+02 1.65863e+02 Constr. rmsd 2.90299e-06 DD step 28444999 vol min/aver 0.352 load imb.: force 10.7% pme mesh/force 1.067 Step Time 28445000 56890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46279e+03 2.39119e+04 1.80473e+04 1.87391e+02 3.54198e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61823e+04 -2.75829e+03 -2.58415e+05 5.97763e+02 -1.44241e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51884e+04 -8.90529e+04 9.95147e+05 2.95400e+02 -2.54413e+01 Constr. rmsd 3.08751e-06 DD step 28445999 vol min/aver 0.362 load imb.: force 11.5% pme mesh/force 1.088 Step Time 28446000 56892.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.20052e+03 2.42433e+04 1.79774e+04 1.99287e+02 3.51008e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61488e+04 -2.95729e+03 -2.58834e+05 5.95639e+02 -1.44916e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55126e+04 -8.94037e+04 9.95140e+05 2.97135e+02 2.02573e+02 Constr. rmsd 3.06106e-06 DD step 28446999 vol min/aver 0.376 load imb.: force 10.8% pme mesh/force 1.076 Step Time 28447000 56894.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52819e+03 2.41552e+04 1.80096e+04 1.95844e+02 3.46146e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60956e+04 -2.05891e+03 -2.59644e+05 6.37633e+02 -1.44620e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52529e+04 -8.93670e+04 9.95166e+05 2.95745e+02 1.03497e+02 Constr. rmsd 3.02123e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28447999 vol min/aver 0.349! load imb.: force 8.3% pme mesh/force 1.063 Step Time 28448000 56896.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45543e+03 2.42742e+04 1.81970e+04 2.03852e+02 3.47112e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58005e+04 -2.15343e+03 -2.59095e+05 6.46285e+02 -1.44200e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55781e+04 -8.86215e+04 9.95144e+05 2.97486e+02 5.50808e+00 Constr. rmsd 3.06027e-06 DD step 28448999 vol min/aver 0.380 load imb.: force 10.8% pme mesh/force 1.058 Step Time 28449000 56898.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60487e+03 2.44241e+04 1.80246e+04 1.98248e+02 3.31408e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57588e+04 -2.22914e+03 -2.58766e+05 6.28383e+02 -1.44042e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57702e+04 -8.82722e+04 9.95079e+05 2.98514e+02 -3.41175e+02 Constr. rmsd 3.03250e-06 DD step 28449999 vol min/aver 0.369 load imb.: force 10.2% pme mesh/force 1.080 Step Time 28450000 56900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42949e+03 2.44045e+04 1.81604e+04 1.75097e+02 3.53985e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57186e+04 -2.26548e+03 -2.58670e+05 6.36660e+02 -1.43871e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54148e+04 -8.84560e+04 9.95149e+05 2.96612e+02 1.57889e+01 Constr. rmsd 2.93411e-06 DD step 28450999 vol min/aver 0.359 load imb.: force 13.7% pme mesh/force 1.089 Step Time 28451000 56902.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49862e+03 2.47473e+04 1.80910e+04 1.61688e+02 3.43260e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60532e+04 -2.46997e+03 -2.58515e+05 6.22868e+02 -1.43378e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52519e+04 -8.81256e+04 9.95262e+05 2.95740e+02 3.52261e+02 Constr. rmsd 3.05133e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28451999 vol min/aver 0.344! load imb.: force 10.8% pme mesh/force 1.085 Step Time 28452000 56904.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54895e+03 2.44140e+04 1.78499e+04 2.00967e+02 3.34340e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62570e+04 -1.77506e+03 -2.58595e+05 6.10254e+02 -1.43146e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54073e+04 -8.77382e+04 9.95136e+05 2.96572e+02 -2.38838e+02 Constr. rmsd 2.94992e-06 DD step 28452999 vol min/aver 0.358 load imb.: force 12.1% pme mesh/force 1.111 Step Time 28453000 56906.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55954e+03 2.43594e+04 1.80807e+04 2.01778e+02 3.44789e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62798e+04 -2.66554e+03 -2.58745e+05 6.05461e+02 -1.43876e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47866e+04 -8.90891e+04 9.95380e+05 2.93249e+02 -5.82062e+02 Constr. rmsd 3.03269e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28453999 vol min/aver 0.341! load imb.: force 8.8% pme mesh/force 1.084 Step Time 28454000 56908.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63772e+03 2.40657e+04 1.79076e+04 1.75439e+02 3.44954e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62486e+04 -1.84822e+03 -2.59630e+05 6.49261e+02 -1.44345e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55968e+04 -8.87480e+04 9.95349e+05 2.97586e+02 3.18151e+02 Constr. rmsd 3.06583e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28454999 vol min/aver 0.331! load imb.: force 13.1% pme mesh/force 1.095 Step Time 28455000 56910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39123e+03 2.41630e+04 1.78910e+04 1.66960e+02 3.48948e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63357e+04 -1.65170e+03 -2.60300e+05 6.37102e+02 -1.44877e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47433e+04 -9.01335e+04 9.95480e+05 2.93018e+02 -2.70400e+01 Constr. rmsd 2.94736e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28455999 vol min/aver 0.351! load imb.: force 9.9% pme mesh/force 1.086 Step Time 28456000 56912.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45868e+03 2.40285e+04 1.80059e+04 1.38197e+02 3.45493e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63668e+04 -2.78333e+03 -2.59473e+05 6.28555e+02 -1.45174e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51138e+04 -9.00605e+04 9.95453e+05 2.95001e+02 -5.87726e+02 Constr. rmsd 3.04600e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28456999 vol min/aver 0.322! load imb.: force 11.1% pme mesh/force 1.064 Step Time 28457000 56914.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48572e+03 2.40348e+04 1.78762e+04 1.86925e+02 3.37972e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64650e+04 -2.30185e+03 -2.59881e+05 6.21422e+02 -1.45133e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54617e+04 -8.96714e+04 9.95546e+05 2.96863e+02 -2.26506e+02 Constr. rmsd 2.93322e-06 DD step 28457999 vol min/aver 0.371 load imb.: force 9.2% pme mesh/force 1.124 Step Time 28458000 56916.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45898e+03 2.39543e+04 1.79445e+04 2.19318e+02 3.41619e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63159e+04 -2.20263e+03 -2.59947e+05 6.39802e+02 -1.45200e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52043e+04 -8.99961e+04 9.95481e+05 2.95485e+02 3.31048e+01 Constr. rmsd 2.93917e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28458999 vol min/aver 0.375! load imb.: force 10.1% pme mesh/force 1.099 Step Time 28459000 56918.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42716e+03 2.44520e+04 1.79680e+04 1.59745e+02 3.53643e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63854e+04 -2.77171e+03 -2.59248e+05 6.28999e+02 -1.44462e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52591e+04 -8.92031e+04 9.95639e+05 2.95778e+02 -2.28433e+02 Constr. rmsd 2.99946e-06 DD step 28459999 vol min/aver 0.364 load imb.: force 8.4% pme mesh/force 1.130 Step Time 28460000 56920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51893e+03 2.42027e+04 1.78823e+04 1.72720e+02 3.41279e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63133e+04 -2.16117e+03 -2.59724e+05 6.35550e+02 -1.44747e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49179e+04 -8.98294e+04 9.95678e+05 2.93952e+02 2.40946e+01 Constr. rmsd 2.98416e-06 DD step 28460999 vol min/aver 0.350 load imb.: force 9.9% pme mesh/force 1.104 Step Time 28461000 56922.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47239e+03 2.40917e+04 1.78749e+04 1.46984e+02 3.37435e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62771e+04 -1.74077e+03 -2.59754e+05 5.83120e+02 -1.44675e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57802e+04 -8.88944e+04 9.95845e+05 2.98568e+02 1.66286e+02 Constr. rmsd 3.04264e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28461999 vol min/aver 0.365! load imb.: force 8.7% pme mesh/force 1.110 Step Time 28462000 56924.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27060e+03 2.44787e+04 1.79315e+04 1.66711e+02 3.37162e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61949e+04 -2.74983e+03 -2.59208e+05 6.32454e+02 -1.44911e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47480e+04 -9.01632e+04 9.95784e+05 2.93043e+02 -6.28558e+01 Constr. rmsd 2.96015e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28462999 vol min/aver 0.333! load imb.: force 11.6% pme mesh/force 1.086 Step Time 28463000 56926.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50033e+03 2.44161e+04 1.80470e+04 1.70051e+02 3.47220e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62817e+04 -2.30207e+03 -2.59685e+05 6.25442e+02 -1.44474e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49894e+04 -8.94850e+04 9.95827e+05 2.94335e+02 -4.63090e+00 Constr. rmsd 2.96719e-06 DD step 28463999 vol min/aver 0.318 load imb.: force 10.4% pme mesh/force 1.116 Step Time 28464000 56928.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41531e+03 2.43609e+04 1.78483e+04 1.83071e+02 3.43429e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62055e+04 -3.11937e+03 -2.58775e+05 5.86163e+02 -1.44861e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49403e+04 -8.99207e+04 9.95774e+05 2.94072e+02 -4.05067e+02 Constr. rmsd 2.97633e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28464999 vol min/aver 0.336! load imb.: force 10.2% pme mesh/force 1.105 Step Time 28465000 56930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54830e+03 2.43016e+04 1.77882e+04 1.77655e+02 3.38255e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61300e+04 -1.76596e+03 -2.59990e+05 6.06827e+02 -1.44820e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47935e+04 -9.00270e+04 9.95773e+05 2.93286e+02 -3.20814e+02 Constr. rmsd 2.89370e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28465999 vol min/aver 0.355! load imb.: force 10.5% pme mesh/force 1.128 Step Time 28466000 56932.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71598e+03 2.46260e+04 1.77237e+04 1.93780e+02 3.24866e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60604e+04 -2.37975e+03 -2.59777e+05 6.44411e+02 -1.44944e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55369e+04 -8.94066e+04 9.95772e+05 2.97266e+02 -5.27816e+02 Constr. rmsd 2.93933e-06 DD step 28466999 vol min/aver 0.342 load imb.: force 11.7% pme mesh/force 1.066 Step Time 28467000 56934.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42728e+03 2.43908e+04 1.79253e+04 1.77555e+02 3.49191e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64335e+04 -2.36621e+03 -2.59438e+05 6.34696e+02 -1.44323e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47693e+04 -8.95536e+04 9.95805e+05 2.93157e+02 -2.31732e+02 Constr. rmsd 3.00523e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28467999 vol min/aver 0.366! load imb.: force 9.7% pme mesh/force 1.095 Step Time 28468000 56936.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29431e+03 2.40849e+04 1.77586e+04 1.85975e+02 3.33638e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59555e+04 -2.08458e+03 -2.59949e+05 6.19855e+02 -1.45798e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41694e+04 -9.16286e+04 9.95860e+05 2.89946e+02 -2.28223e+02 Constr. rmsd 2.90783e-06 DD step 28468999 vol min/aver 0.378 load imb.: force 9.0% pme mesh/force 1.084 Step Time 28469000 56938.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51165e+03 2.40749e+04 1.79211e+04 2.29789e+02 3.52174e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63135e+04 -1.64140e+03 -2.60652e+05 6.36780e+02 -1.45084e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53139e+04 -8.97701e+04 9.95829e+05 2.96072e+02 -2.93812e+02 Constr. rmsd 2.98061e-06 DD step 28469999 vol min/aver 0.358 load imb.: force 9.9% pme mesh/force 1.106 Step Time 28470000 56940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40797e+03 2.38381e+04 1.79939e+04 2.01916e+02 3.48995e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64002e+04 -2.08737e+03 -2.58976e+05 6.36982e+02 -1.44094e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54499e+04 -8.86445e+04 9.95734e+05 2.96800e+02 9.71652e+01 Constr. rmsd 3.01770e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28470999 vol min/aver 0.375! load imb.: force 14.1% pme mesh/force 1.104 Step Time 28471000 56942.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42605e+03 2.43346e+04 1.78205e+04 2.10773e+02 3.37787e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62660e+04 -2.60042e+03 -2.58520e+05 6.27921e+02 -1.44057e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50923e+04 -8.89646e+04 9.95760e+05 2.94885e+02 -6.06619e+02 Constr. rmsd 3.07110e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28471999 vol min/aver 0.355! load imb.: force 8.7% pme mesh/force 1.093 Step Time 28472000 56944.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43324e+03 2.44231e+04 1.79212e+04 1.71094e+02 3.41906e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61486e+04 -2.27083e+03 -2.58916e+05 5.94635e+02 -1.44076e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47056e+04 -8.93707e+04 9.95942e+05 2.92816e+02 -5.26672e+01 Constr. rmsd 3.03377e-06 DD step 28472999 vol min/aver 0.363 load imb.: force 8.7% pme mesh/force 1.127 Step Time 28473000 56946.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47144e+03 2.45287e+04 1.80621e+04 1.86793e+02 3.39601e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60626e+04 -1.93673e+03 -2.59226e+05 6.21576e+02 -1.43833e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51330e+04 -8.87001e+04 9.95916e+05 2.95104e+02 1.89739e+01 Constr. rmsd 3.14366e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28473999 vol min/aver 0.371! load imb.: force 7.9% pme mesh/force 1.123 Step Time 28474000 56948.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69719e+03 2.43233e+04 1.80080e+04 2.18554e+02 3.33552e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62027e+04 -1.86976e+03 -2.59600e+05 6.52120e+02 -1.44032e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53621e+04 -8.86700e+04 9.95946e+05 2.96330e+02 -3.24520e+02 Constr. rmsd 3.04475e-06 DD step 28474999 vol min/aver 0.348 load imb.: force 12.1% pme mesh/force 1.092 Step Time 28475000 56950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46640e+03 2.45700e+04 1.79744e+04 2.56776e+02 3.43131e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61758e+04 -2.37783e+03 -2.58492e+05 6.50810e+02 -1.43344e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59262e+04 -8.74180e+04 9.95998e+05 2.99349e+02 -8.25303e+01 Constr. rmsd 3.01076e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28475999 vol min/aver 0.381! load imb.: force 10.2% pme mesh/force 1.076 Step Time 28476000 56952.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54279e+03 2.45067e+04 1.79423e+04 1.57189e+02 3.44599e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63128e+04 -2.33756e+03 -2.58495e+05 6.39042e+02 -1.43286e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59124e+04 -8.73732e+04 9.96060e+05 2.99276e+02 -2.56286e+02 Constr. rmsd 3.08075e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28476999 vol min/aver 0.387! load imb.: force 8.9% pme mesh/force 1.085 Step Time 28477000 56954.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47274e+03 2.48298e+04 1.80667e+04 2.33122e+02 3.44147e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62955e+04 -2.85746e+03 -2.58471e+05 6.02843e+02 -1.43386e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51818e+04 -8.82046e+04 9.96324e+05 2.95365e+02 -8.07790e+01 Constr. rmsd 3.05050e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 28477999 vol min/aver 0.363! load imb.: force 8.2% pme mesh/force 1.100 Step Time 28478000 56956.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45644e+03 2.45208e+04 1.78949e+04 2.25841e+02 3.26987e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62668e+04 -1.99247e+03 -2.59477e+05 6.30269e+02 -1.44204e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49673e+04 -8.92372e+04 9.96255e+05 2.94217e+02 8.20396e+01 Constr. rmsd 3.05561e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28478999 vol min/aver 0.360! load imb.: force 9.6% pme mesh/force 1.107 Step Time 28479000 56958.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65612e+03 2.44365e+04 1.77941e+04 1.82839e+02 3.48239e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66120e+04 -2.40809e+03 -2.59051e+05 6.40910e+02 -1.43654e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53889e+04 -8.82656e+04 9.96169e+05 2.96473e+02 -5.34831e+02 Constr. rmsd 3.11039e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28479999 vol min/aver 0.359! load imb.: force 10.3% pme mesh/force 1.134 Step Time 28480000 56960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45158e+03 2.43363e+04 1.78786e+04 2.06881e+02 3.35760e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60446e+04 -2.37668e+03 -2.59287e+05 6.07701e+02 -1.44781e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53360e+04 -8.94447e+04 9.96312e+05 2.96190e+02 -1.36840e+02 Constr. rmsd 3.15312e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 28480999 vol min/aver 0.377! load imb.: force 10.7% pme mesh/force 1.101 Step Time 28481000 56962.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53330e+03 2.43156e+04 1.80365e+04 1.71638e+02 3.49698e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63179e+04 -1.64882e+03 -2.59958e+05 6.30376e+02 -1.44104e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58611e+04 -8.82430e+04 9.96323e+05 2.99001e+02 1.34565e+02 Constr. rmsd 3.06840e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 28481999 vol min/aver 0.358! load imb.: force 9.5% pme mesh/force 1.083 Step Time 28482000 56964.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65423e+03 2.42259e+04 1.78815e+04 1.88932e+02 3.27883e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62469e+04 -1.41175e+03 -2.60023e+05 6.66148e+02 -1.44292e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58169e+04 -8.84751e+04 9.96309e+05 2.98764e+02 -3.45847e+02 Constr. rmsd 3.10131e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28482999 vol min/aver 0.356! load imb.: force 10.0% pme mesh/force 1.119 Step Time 28483000 56966.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55366e+03 2.46490e+04 1.80609e+04 1.73198e+02 3.37880e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61853e+04 -2.37508e+03 -2.59049e+05 6.58283e+02 -1.43765e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55429e+04 -8.82223e+04 9.96506e+05 2.97298e+02 -2.70595e+02 Constr. rmsd 2.95724e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28483999 vol min/aver 0.330! load imb.: force 12.0% pme mesh/force 1.082 Step Time 28484000 56968.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48167e+03 2.45855e+04 1.78505e+04 1.95620e+02 3.40426e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61894e+04 -2.18011e+03 -2.58954e+05 6.27223e+02 -1.43800e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54364e+04 -8.83631e+04 9.96513e+05 2.96727e+02 2.74569e+01 Constr. rmsd 2.97858e-06 DD step 28484999 vol min/aver 0.361 load imb.: force 9.2% pme mesh/force 1.106 Step Time 28485000 56970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59406e+03 2.43110e+04 1.78178e+04 1.65420e+02 3.47779e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60963e+04 -2.05268e+03 -2.58712e+05 6.50031e+02 -1.43653e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51279e+04 -8.85250e+04 9.96509e+05 2.95076e+02 4.07105e+02 Constr. rmsd 2.86342e-06 DD step 28485999 vol min/aver 0.350 load imb.: force 13.7% pme mesh/force 1.072 Step Time 28486000 56972.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40390e+03 2.44891e+04 1.80713e+04 1.77402e+02 3.46729e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59805e+04 -1.72776e+03 -2.59743e+05 6.55204e+02 -1.44226e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48816e+04 -8.93447e+04 9.96537e+05 2.93758e+02 2.93554e+01 Constr. rmsd 2.95969e-06 DD step 28486999 vol min/aver 0.362 load imb.: force 9.5% pme mesh/force 1.090 Step Time 28487000 56974.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53335e+03 2.42819e+04 1.79510e+04 2.00941e+02 3.37398e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61216e+04 -1.83212e+03 -2.59864e+05 6.46736e+02 -1.44587e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44693e+04 -9.01175e+04 9.96579e+05 2.91551e+02 -4.39384e+02 Constr. rmsd 3.04639e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28487999 vol min/aver 0.374! load imb.: force 12.2% pme mesh/force 1.092 Step Time 28488000 56976.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38906e+03 2.42902e+04 1.79494e+04 2.10770e+02 3.47754e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61807e+04 -1.87227e+03 -2.59524e+05 6.26879e+02 -1.44272e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53364e+04 -8.89355e+04 9.96635e+05 2.96192e+02 -1.60665e+01 Constr. rmsd 3.03526e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28488999 vol min/aver 0.372! load imb.: force 10.3% pme mesh/force 1.093 Step Time 28489000 56978.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63882e+03 2.41200e+04 1.79858e+04 1.67513e+02 3.52497e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60629e+04 -2.69115e+03 -2.58269e+05 6.50813e+02 -1.43810e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55997e+04 -8.82101e+04 9.96483e+05 2.97602e+02 1.08468e+02 Constr. rmsd 3.06195e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28489999 vol min/aver 0.385! load imb.: force 9.0% pme mesh/force 1.093 Step Time 28490000 56980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38398e+03 2.42702e+04 1.79893e+04 1.95792e+02 3.45740e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61413e+04 -1.59157e+03 -2.59918e+05 6.43239e+02 -1.44428e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48331e+04 -8.95954e+04 9.96628e+05 2.93498e+02 1.86661e+02 Constr. rmsd 3.02154e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28490999 vol min/aver 0.401! load imb.: force 9.8% pme mesh/force 1.084 Step Time 28491000 56982.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56047e+03 2.42541e+04 1.79905e+04 1.67654e+02 3.54614e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60952e+04 -2.48600e+03 -2.58676e+05 5.96004e+02 -1.43951e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55088e+04 -8.84426e+04 9.96686e+05 2.97115e+02 -1.67372e+02 Constr. rmsd 2.97561e-06 DD step 28491999 vol min/aver 0.351 load imb.: force 9.0% pme mesh/force 1.071 Step Time 28492000 56984.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37263e+03 2.40358e+04 1.77657e+04 1.86860e+02 3.42432e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63847e+04 -2.91861e+03 -2.58829e+05 6.27791e+02 -1.44950e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51265e+04 -8.98238e+04 9.96746e+05 2.95069e+02 -3.57799e+02 Constr. rmsd 2.92465e-06 DD step 28492999 vol min/aver 0.372 load imb.: force 9.7% pme mesh/force 1.071 Step Time 28493000 56986.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53053e+03 2.44324e+04 1.77404e+04 2.17831e+02 3.48527e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61327e+04 -1.77897e+03 -2.59171e+05 6.21585e+02 -1.43789e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52650e+04 -8.85242e+04 9.96767e+05 2.95810e+02 2.31378e+02 Constr. rmsd 3.13155e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28493999 vol min/aver 0.390! load imb.: force 10.4% pme mesh/force 1.076 Step Time 28494000 56988.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43929e+03 2.42988e+04 1.79243e+04 1.69838e+02 3.49549e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60524e+04 -2.12684e+03 -2.59292e+05 6.04509e+02 -1.44434e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49822e+04 -8.94518e+04 9.96895e+05 2.94296e+02 -1.06469e+02 Constr. rmsd 3.04028e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28494999 vol min/aver 0.377! load imb.: force 9.5% pme mesh/force 1.066 Step Time 28495000 56990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48757e+03 2.43341e+04 1.78685e+04 1.82878e+02 3.48507e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60175e+04 -2.21750e+03 -2.58488e+05 6.54644e+02 -1.43675e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59653e+04 -8.77097e+04 9.96843e+05 2.99558e+02 1.89459e+02 Constr. rmsd 2.91773e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28495999 vol min/aver 0.393! load imb.: force 14.6% pme mesh/force 1.122 Step Time 28496000 56992.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31196e+03 2.41550e+04 1.77170e+04 1.90145e+02 3.40935e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60712e+04 -2.56056e+03 -2.58202e+05 6.81110e+02 -1.44227e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62904e+04 -8.79367e+04 9.96752e+05 3.01298e+02 6.21088e+01 Constr. rmsd 2.99646e-06 DD step 28496999 vol min/aver 0.376 load imb.: force 8.2% pme mesh/force 1.097 Step Time 28497000 56994.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44278e+03 2.43708e+04 1.78849e+04 1.74338e+02 3.44586e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60029e+04 -1.16479e+03 -2.59600e+05 6.51999e+02 -1.43792e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48816e+04 -8.89100e+04 9.96795e+05 2.93758e+02 3.43960e+01 Constr. rmsd 2.94159e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28497999 vol min/aver 0.361! load imb.: force 9.0% pme mesh/force 1.082 Step Time 28498000 56996.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59796e+03 2.47977e+04 1.80265e+04 1.84271e+02 3.46329e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57696e+04 -2.62739e+03 -2.57733e+05 6.46072e+02 -1.42875e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55084e+04 -8.73663e+04 9.96909e+05 2.97113e+02 -2.12827e+02 Constr. rmsd 2.87215e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28498999 vol min/aver 0.357! load imb.: force 10.5% pme mesh/force 1.119 Step Time 28499000 56998.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68255e+03 2.44849e+04 1.80571e+04 1.61287e+02 3.45683e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61733e+04 -2.62759e+03 -2.58259e+05 6.42410e+02 -1.43228e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50081e+04 -8.82201e+04 9.96992e+05 2.94435e+02 -1.88607e+02 Constr. rmsd 3.05207e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28499999 vol min/aver 0.369! load imb.: force 11.8% pme mesh/force 1.096 Step Time 28500000 57000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25787e+03 2.44605e+04 1.81006e+04 1.74111e+02 3.43312e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57819e+04 -2.61150e+03 -2.57717e+05 6.26080e+02 -1.43494e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56791e+04 -8.78148e+04 9.96882e+05 2.98026e+02 7.33847e+01 Constr. rmsd 3.07535e-06 DD step 28500999 vol min/aver 0.383 load imb.: force 10.2% pme mesh/force 1.098 Step Time 28501000 57002.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33074e+03 2.44895e+04 1.78932e+04 1.45747e+02 3.49634e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59186e+04 -3.05521e+03 -2.56955e+05 6.06611e+02 -1.43129e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60112e+04 -8.71183e+04 9.96904e+05 2.99804e+02 -3.19039e+02 Constr. rmsd 3.18120e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28501999 vol min/aver 0.368! load imb.: force 10.8% pme mesh/force 1.080 Step Time 28502000 57004.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53077e+03 2.44641e+04 1.79801e+04 1.87385e+02 3.46250e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61720e+04 -3.03768e+03 -2.57631e+05 6.44162e+02 -1.43227e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54614e+04 -8.77659e+04 9.96870e+05 2.96862e+02 -2.64763e+02 Constr. rmsd 3.18045e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28502999 vol min/aver 0.354! load imb.: force 8.0% pme mesh/force 1.087 Step Time 28503000 57006.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37998e+03 2.42760e+04 1.79546e+04 2.12903e+02 3.55507e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62128e+04 -2.09753e+03 -2.59388e+05 5.90663e+02 -1.44303e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57540e+04 -8.85493e+04 9.97120e+05 2.98428e+02 4.83984e+02 Constr. rmsd 3.07259e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28503999 vol min/aver 0.356! load imb.: force 11.0% pme mesh/force 1.111 Step Time 28504000 57008.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40690e+03 2.42399e+04 1.79655e+04 1.91350e+02 3.46971e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59891e+04 -2.56399e+03 -2.58722e+05 6.74357e+02 -1.44349e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55442e+04 -8.88050e+04 9.97092e+05 2.97304e+02 -3.63413e+02 Constr. rmsd 3.06104e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28504999 vol min/aver 0.370! load imb.: force 7.9% pme mesh/force 1.100 Step Time 28505000 57010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35306e+03 2.41684e+04 1.78034e+04 1.73998e+02 3.52912e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62517e+04 -1.88818e+03 -2.59970e+05 6.21816e+02 -1.44956e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49828e+04 -8.99735e+04 9.97168e+05 2.94300e+02 3.31958e+02 Constr. rmsd 3.05790e-06 DD step 28505999 vol min/aver 0.368 load imb.: force 12.0% pme mesh/force 1.115 Step Time 28506000 57012.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43198e+03 2.46797e+04 1.79980e+04 1.94092e+02 3.34254e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57787e+04 -2.35974e+03 -2.58806e+05 6.81488e+02 -1.44060e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56176e+04 -8.84420e+04 9.97352e+05 2.97697e+02 -4.57728e+02 Constr. rmsd 3.15150e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28506999 vol min/aver 0.378! load imb.: force 8.0% pme mesh/force 1.068 Step Time 28507000 57014.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47507e+03 2.44248e+04 1.79477e+04 1.62864e+02 3.39549e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59782e+04 -1.68372e+03 -2.59378e+05 6.03941e+02 -1.44074e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58274e+04 -8.82469e+04 9.97479e+05 2.98820e+02 5.96636e+01 Constr. rmsd 3.05825e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28507999 vol min/aver 0.356! load imb.: force 11.0% pme mesh/force 1.082 Step Time 28508000 57016.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70151e+03 2.40723e+04 1.80503e+04 2.01500e+02 3.48195e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59408e+04 -2.80417e+03 -2.58715e+05 6.48790e+02 -1.44422e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55305e+04 -8.88913e+04 9.97566e+05 2.97231e+02 5.35058e+01 Constr. rmsd 3.03991e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 28508999 vol min/aver 0.378! load imb.: force 9.6% pme mesh/force 1.078 Step Time 28509000 57018.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50775e+03 2.42364e+04 1.78411e+04 2.06579e+02 3.43115e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60453e+04 -2.70970e+03 -2.57899e+05 6.43266e+02 -1.43697e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60841e+04 -8.76126e+04 9.97560e+05 3.00195e+02 -1.13163e+02 Constr. rmsd 3.01821e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28509999 vol min/aver 0.366! load imb.: force 13.3% pme mesh/force 1.073 Step Time 28510000 57020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46942e+03 2.44801e+04 1.77469e+04 1.70211e+02 3.42471e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59557e+04 -2.54182e+03 -2.58245e+05 6.13483e+02 -1.43927e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61609e+04 -8.77657e+04 9.97510e+05 3.00605e+02 1.22540e+02 Constr. rmsd 3.05343e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28510999 vol min/aver 0.377! load imb.: force 9.1% pme mesh/force 1.089 Step Time 28511000 57022.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39977e+03 2.43742e+04 1.79389e+04 1.80317e+02 3.43849e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57526e+04 -1.70669e+03 -2.59035e+05 6.04940e+02 -1.44053e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50773e+04 -8.89757e+04 9.97479e+05 2.94805e+02 1.77184e+02 Constr. rmsd 2.99972e-06 DD step 28511999 vol min/aver 0.371 load imb.: force 7.6% pme mesh/force 1.107 Step Time 28512000 57024.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45364e+03 2.45673e+04 1.78274e+04 2.12922e+02 3.51159e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58969e+04 -2.21395e+03 -2.58768e+05 6.52727e+02 -1.43860e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46418e+04 -8.92178e+04 9.97586e+05 2.92474e+02 4.10244e+02 Constr. rmsd 3.03314e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28512999 vol min/aver 0.382! load imb.: force 13.5% pme mesh/force 1.054 Step Time 28513000 57026.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45825e+03 2.43423e+04 1.77794e+04 1.83166e+02 3.45181e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60154e+04 -2.71464e+03 -2.58390e+05 6.22072e+02 -1.44252e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52464e+04 -8.90061e+04 9.97532e+05 2.95710e+02 -2.38679e+02 Constr. rmsd 3.11854e-06 DD step 28513999 vol min/aver 0.372 load imb.: force 10.6% pme mesh/force 1.082 Step Time 28514000 57028.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51917e+03 2.43117e+04 1.80128e+04 1.73164e+02 3.41208e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59389e+04 -2.33426e+03 -2.58479e+05 6.26056e+02 -1.43819e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48003e+04 -8.90188e+04 9.97656e+05 2.93323e+02 2.69012e+01 Constr. rmsd 3.04831e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28514999 vol min/aver 0.372! load imb.: force 10.7% pme mesh/force 1.084 Step Time 28515000 57030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36941e+03 2.43271e+04 1.77536e+04 1.63425e+02 3.46126e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59338e+04 -2.30510e+03 -2.59274e+05 6.22494e+02 -1.44948e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52386e+04 -8.97090e+04 9.97595e+05 2.95669e+02 1.11258e+02 Constr. rmsd 2.93715e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 28515999 vol min/aver 0.374! load imb.: force 13.3% pme mesh/force 1.055 Step Time 28516000 57032.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68974e+03 2.41784e+04 1.78703e+04 1.59165e+02 3.47736e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59676e+04 -2.41286e+03 -2.58554e+05 6.72701e+02 -1.43952e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58873e+04 -8.80648e+04 9.97584e+05 2.99141e+02 1.80173e+02 Constr. rmsd 2.95524e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28516999 vol min/aver 0.382! load imb.: force 10.9% pme mesh/force 1.086 Step Time 28517000 57034.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51754e+03 2.41648e+04 1.77733e+04 1.91101e+02 3.39017e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58705e+04 -2.11673e+03 -2.59149e+05 6.58680e+02 -1.44700e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50425e+04 -8.96573e+04 9.97671e+05 2.94619e+02 -1.85442e+02 Constr. rmsd 3.06846e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28517999 vol min/aver 0.391! load imb.: force 9.2% pme mesh/force 1.060 Step Time 28518000 57036.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36137e+03 2.42292e+04 1.80197e+04 1.98465e+02 3.47584e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59428e+04 -2.82982e+03 -2.58101e+05 6.34439e+02 -1.44069e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53407e+04 -8.87281e+04 9.97557e+05 2.96215e+02 -1.27603e+02 Constr. rmsd 2.95748e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28518999 vol min/aver 0.381! load imb.: force 12.7% pme mesh/force 1.080 Step Time 28519000 57038.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36313e+03 2.44966e+04 1.78154e+04 1.68350e+02 3.42652e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58230e+04 -9.16428e+02 -2.59616e+05 6.22221e+02 -1.43818e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49467e+04 -8.88708e+04 9.97636e+05 2.94106e+02 7.18409e+02 Constr. rmsd 3.01374e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28519999 vol min/aver 0.377! load imb.: force 9.2% pme mesh/force 1.096 Step Time 28520000 57040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40143e+03 2.44845e+04 1.80517e+04 1.68015e+02 3.52165e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57796e+04 -2.08402e+03 -2.59019e+05 6.74511e+02 -1.44021e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50028e+04 -8.90185e+04 9.97762e+05 2.94407e+02 3.34881e+02 Constr. rmsd 2.94020e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 28520999 vol min/aver 0.399! load imb.: force 8.7% pme mesh/force 1.085 Step Time 28521000 57042.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55591e+03 2.45318e+04 1.77767e+04 1.85380e+02 3.46067e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56271e+04 -2.02022e+03 -2.58272e+05 6.37061e+02 -1.43518e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50972e+04 -8.84203e+04 9.97920e+05 2.94912e+02 7.61661e+01 Constr. rmsd 3.09808e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28521999 vol min/aver 0.390! load imb.: force 10.7% pme mesh/force 1.086 Step Time 28522000 57044.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58194e+03 2.41543e+04 1.77703e+04 1.81124e+02 3.48450e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59038e+04 -2.16260e+03 -2.58881e+05 5.94264e+02 -1.44373e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48982e+04 -8.94751e+04 9.97796e+05 2.93847e+02 5.74710e+02 Constr. rmsd 3.14246e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28522999 vol min/aver 0.373! load imb.: force 12.7% pme mesh/force 1.038 Step Time 28523000 57046.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65084e+03 2.41139e+04 1.79178e+04 1.67011e+02 3.39391e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59643e+04 -2.87886e+03 -2.58181e+05 6.46049e+02 -1.44206e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47796e+04 -8.94266e+04 9.97821e+05 2.93212e+02 -7.65522e+02 Constr. rmsd 2.97538e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28523999 vol min/aver 0.392! load imb.: force 9.1% pme mesh/force 1.075 Step Time 28524000 57048.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49965e+03 2.39782e+04 1.78015e+04 2.02457e+02 3.58842e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63689e+04 -1.91234e+03 -2.59665e+05 6.28952e+02 -1.44510e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51870e+04 -8.93225e+04 9.97911e+05 2.95393e+02 2.69507e+02 Constr. rmsd 2.95242e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28524999 vol min/aver 0.385! load imb.: force 9.1% pme mesh/force 1.084 Step Time 28525000 57050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39549e+03 2.43307e+04 1.79404e+04 2.27171e+02 3.51615e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61120e+04 -2.83849e+03 -2.59101e+05 6.45391e+02 -1.44772e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51295e+04 -8.96429e+04 9.97971e+05 2.95085e+02 -2.25568e+02 Constr. rmsd 3.02742e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28525999 vol min/aver 0.391! load imb.: force 12.5% pme mesh/force 1.079 Step Time 28526000 57052.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45903e+03 2.44967e+04 1.80083e+04 2.06530e+02 3.51409e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59407e+04 -2.01063e+03 -2.59252e+05 6.12833e+02 -1.44024e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53325e+04 -8.86914e+04 9.98039e+05 2.96171e+02 4.49503e+02 Constr. rmsd 3.00883e-06 DD step 28526999 vol min/aver 0.383 load imb.: force 9.2% pme mesh/force 1.086 Step Time 28527000 57054.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44363e+03 2.44369e+04 1.80202e+04 2.16190e+02 3.40692e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60405e+04 -2.78029e+03 -2.58931e+05 6.23670e+02 -1.44524e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53134e+04 -8.92101e+04 9.98016e+05 2.96069e+02 -5.36474e+01 Constr. rmsd 3.00343e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28527999 vol min/aver 0.379! load imb.: force 10.1% pme mesh/force 1.092 Step Time 28528000 57056.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45235e+03 2.46090e+04 1.77911e+04 1.71258e+02 3.39363e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59040e+04 -2.39201e+03 -2.58766e+05 6.39503e+02 -1.44197e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54983e+04 -8.86985e+04 9.98108e+05 2.97059e+02 -6.21667e+01 Constr. rmsd 2.98011e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28528999 vol min/aver 0.381! load imb.: force 11.2% pme mesh/force 1.101 Step Time 28529000 57058.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56731e+03 2.44935e+04 1.79545e+04 1.87887e+02 3.52617e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62194e+04 -2.52470e+03 -2.58217e+05 6.33237e+02 -1.43159e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58827e+04 -8.72768e+04 9.98071e+05 2.99116e+02 1.90871e+01 Constr. rmsd 2.98117e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28529999 vol min/aver 0.388! load imb.: force 10.1% pme mesh/force 1.096 Step Time 28530000 57060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38507e+03 2.46191e+04 1.78630e+04 1.83199e+02 3.38138e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58829e+04 -3.04251e+03 -2.57913e+05 6.06944e+02 -1.44034e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52651e+04 -8.87688e+04 9.98160e+05 2.95811e+02 -6.07559e+01 Constr. rmsd 3.01768e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28530999 vol min/aver 0.380! load imb.: force 10.5% pme mesh/force 1.086 Step Time 28531000 57062.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51327e+03 2.48963e+04 1.77564e+04 2.08872e+02 3.38135e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60949e+04 -2.38912e+03 -2.59184e+05 6.24195e+02 -1.44097e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51952e+04 -8.89023e+04 9.98264e+05 2.95436e+02 4.16272e+01 Constr. rmsd 2.94289e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28531999 vol min/aver 0.373! load imb.: force 12.4% pme mesh/force 1.042 Step Time 28532000 57064.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58789e+03 2.45464e+04 1.80949e+04 2.19064e+02 3.57637e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60364e+04 -2.42729e+03 -2.58487e+05 6.89622e+02 -1.43164e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50129e+04 -8.81507e+04 9.98278e+05 2.94461e+02 1.07998e+02 Constr. rmsd 2.95074e-06 DD step 28532999 vol min/aver 0.375 load imb.: force 13.7% pme mesh/force 1.064 Step Time 28533000 57066.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50355e+03 2.43636e+04 1.79868e+04 1.88340e+02 3.37881e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60061e+04 -2.33311e+03 -2.59016e+05 6.17827e+02 -1.44304e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54725e+04 -8.88315e+04 9.98462e+05 2.96921e+02 -5.13236e+02 Constr. rmsd 3.02202e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28533999 vol min/aver 0.384! load imb.: force 10.5% pme mesh/force 1.075 Step Time 28534000 57068.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32837e+03 2.43884e+04 1.79930e+04 1.90784e+02 3.50420e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59770e+04 -2.27961e+03 -2.59042e+05 6.32270e+02 -1.44307e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52319e+04 -8.90752e+04 9.98534e+05 2.95633e+02 3.54419e+02 Constr. rmsd 3.14608e-06 DD step 28534999 vol min/aver 0.374 load imb.: force 9.7% pme mesh/force 1.067 Step Time 28535000 57070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39603e+03 2.45502e+04 1.81393e+04 1.75708e+02 3.44273e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57568e+04 -1.91362e+03 -2.59102e+05 6.27960e+02 -1.43926e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44333e+04 -8.94931e+04 9.98528e+05 2.91358e+02 2.55881e+02 Constr. rmsd 2.98355e-06 DD step 28535999 vol min/aver 0.345 load imb.: force 7.5% pme mesh/force 1.100 Step Time 28536000 57072.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65445e+03 2.43287e+04 1.78691e+04 1.88779e+02 3.43881e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60592e+04 -2.53319e+03 -2.58709e+05 6.52077e+02 -1.44051e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48600e+04 -8.91907e+04 9.98518e+05 2.93642e+02 -1.50124e+02 Constr. rmsd 2.98212e-06 DD step 28536999 vol min/aver 0.329 load imb.: force 11.5% pme mesh/force 1.081 Step Time 28537000 57074.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43955e+03 2.41899e+04 1.80225e+04 1.64265e+02 3.50858e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60422e+04 -1.92172e+03 -2.59340e+05 6.26752e+02 -1.44268e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49433e+04 -8.93242e+04 9.98472e+05 2.94088e+02 3.64639e+02 Constr. rmsd 2.97485e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28537999 vol min/aver 0.337! load imb.: force 10.2% pme mesh/force 1.092 Step Time 28538000 57076.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38936e+03 2.39617e+04 1.77613e+04 2.04157e+02 3.46805e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61198e+04 -2.53061e+03 -2.59262e+05 6.48680e+02 -1.45240e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51824e+04 -9.00572e+04 9.98475e+05 2.95368e+02 4.40299e+02 Constr. rmsd 3.03760e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28538999 vol min/aver 0.324! load imb.: force 12.1% pme mesh/force 1.055 Step Time 28539000 57078.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32278e+03 2.43057e+04 1.79851e+04 1.52519e+02 3.48928e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61741e+04 -2.27093e+03 -2.59629e+05 5.98961e+02 -1.44871e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43855e+04 -9.04858e+04 9.98650e+05 2.91103e+02 1.12401e+02 Constr. rmsd 2.84236e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28539999 vol min/aver 0.333! load imb.: force 11.8% pme mesh/force 1.108 Step Time 28540000 57080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57832e+03 2.39857e+04 1.80844e+04 1.65390e+02 3.41285e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59561e+04 -1.30889e+03 -2.60240e+05 6.36116e+02 -1.44730e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50610e+04 -8.96690e+04 9.98554e+05 2.94718e+02 3.23624e+02 Constr. rmsd 2.96827e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28540999 vol min/aver 0.325! load imb.: force 11.1% pme mesh/force 1.069 Step Time 28541000 57082.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45373e+03 2.41065e+04 1.79203e+04 2.12552e+02 3.49953e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61909e+04 -2.61804e+03 -2.59150e+05 6.37670e+02 -1.44747e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53022e+04 -8.94452e+04 9.98550e+05 2.96009e+02 1.96639e+02 Constr. rmsd 2.95639e-06 DD step 28541999 vol min/aver 0.341 load imb.: force 9.9% pme mesh/force 1.087 Step Time 28542000 57084.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53325e+03 2.42065e+04 1.80245e+04 1.62370e+02 3.53056e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61636e+04 -2.07735e+03 -2.59609e+05 6.00107e+02 -1.44465e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48734e+04 -8.95921e+04 9.98634e+05 2.93714e+02 1.44728e+01 Constr. rmsd 3.03757e-06 DD step 28542999 vol min/aver 0.357 load imb.: force 9.3% pme mesh/force 1.083 Step Time 28543000 57086.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52188e+03 2.42681e+04 1.80738e+04 1.79338e+02 3.52116e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59609e+04 -2.51245e+03 -2.59073e+05 6.34594e+02 -1.44426e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51114e+04 -8.93142e+04 9.98846e+05 2.94988e+02 3.51372e+02 Constr. rmsd 2.94585e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28543999 vol min/aver 0.336! load imb.: force 11.3% pme mesh/force 1.110 Step Time 28544000 57088.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42807e+03 2.44868e+04 1.81697e+04 1.52619e+02 3.52993e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61392e+04 -2.45938e+03 -2.59133e+05 5.88478e+02 -1.44098e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51002e+04 -8.89975e+04 9.98861e+05 2.94928e+02 2.10105e+02 Constr. rmsd 3.04621e-06 DD step 28544999 vol min/aver 0.327 load imb.: force 10.9% pme mesh/force 1.083 Step Time 28545000 57090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51925e+03 2.43571e+04 1.80489e+04 1.75600e+02 3.41250e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59100e+04 -2.67740e+03 -2.58413e+05 6.04580e+02 -1.44062e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52478e+04 -8.88146e+04 9.98727e+05 2.95718e+02 -8.68645e+01 Constr. rmsd 2.98743e-06 DD step 28545999 vol min/aver 0.315 load imb.: force 11.0% pme mesh/force 1.044 Step Time 28546000 57092.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52947e+03 2.41116e+04 1.79829e+04 1.87770e+02 3.48865e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59699e+04 -2.15708e+03 -2.59594e+05 6.24753e+02 -1.44856e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55788e+04 -8.92770e+04 9.98664e+05 2.97490e+02 5.32056e+02 Constr. rmsd 3.03152e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28546999 vol min/aver 0.330! load imb.: force 9.9% pme mesh/force 1.094 Step Time 28547000 57094.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48214e+03 2.40630e+04 1.78537e+04 1.89179e+02 3.45670e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58598e+04 -2.63784e+03 -2.58566e+05 5.91595e+02 -1.44708e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53001e+04 -8.94076e+04 9.98695e+05 2.95998e+02 3.47572e+02 Constr. rmsd 3.03858e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28547999 vol min/aver 0.318! load imb.: force 9.9% pme mesh/force 1.094 Step Time 28548000 57096.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59623e+03 2.41564e+04 1.79156e+04 1.88578e+02 3.35060e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60761e+04 -1.75679e+03 -2.59648e+05 6.29385e+02 -1.44492e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46591e+04 -8.98327e+04 9.98774e+05 2.92567e+02 -2.56071e+02 Constr. rmsd 2.98354e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28548999 vol min/aver 0.310! load imb.: force 14.1% pme mesh/force 1.058 Step Time 28549000 57098.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46407e+03 2.46077e+04 1.79207e+04 2.02016e+02 3.48215e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59697e+04 -2.23545e+03 -2.59042e+05 6.12390e+02 -1.44019e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45704e+04 -8.94488e+04 9.98882e+05 2.92092e+02 -1.77589e+02 Constr. rmsd 2.88817e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28549999 vol min/aver 0.344! load imb.: force 9.5% pme mesh/force 1.107 Step Time 28550000 57100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49838e+03 2.46661e+04 1.79880e+04 1.71544e+02 3.44967e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59209e+04 -2.40061e+03 -2.58550e+05 6.02455e+02 -1.43653e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48458e+04 -8.88075e+04 9.98881e+05 2.93566e+02 9.57152e+01 Constr. rmsd 3.04291e-06 DD step 28550999 vol min/aver 0.325 load imb.: force 15.1% pme mesh/force 1.038 Step Time 28551000 57102.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48887e+03 2.42104e+04 1.79880e+04 1.73743e+02 3.49309e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57764e+04 -2.30080e+03 -2.59284e+05 6.10562e+02 -1.44843e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55566e+04 -8.92867e+04 9.98962e+05 2.97371e+02 -2.30287e+02 Constr. rmsd 2.93952e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28551999 vol min/aver 0.332! load imb.: force 13.3% pme mesh/force 1.072 Step Time 28552000 57104.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53625e+03 2.41244e+04 1.80220e+04 1.71123e+02 3.60496e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59264e+04 -2.68321e+03 -2.58956e+05 6.10215e+02 -1.44643e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41551e+04 -9.04883e+04 9.99086e+05 2.89869e+02 -2.93676e+02 Constr. rmsd 2.89050e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28552999 vol min/aver 0.330! load imb.: force 11.4% pme mesh/force 1.032 Step Time 28553000 57106.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38346e+03 2.40763e+04 1.78267e+04 2.20011e+02 3.42241e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61548e+04 -2.09303e+03 -2.59818e+05 6.09081e+02 -1.45218e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48405e+04 -9.03776e+04 9.99079e+05 2.93538e+02 1.83166e+02 Constr. rmsd 3.01850e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28553999 vol min/aver 0.321! load imb.: force 7.1% pme mesh/force 1.107 Step Time 28554000 57108.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49233e+03 2.45553e+04 1.78066e+04 1.85460e+02 3.40068e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57447e+04 -2.29088e+03 -2.58047e+05 6.10777e+02 -1.43542e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53531e+04 -8.81891e+04 9.99014e+05 2.96282e+02 -2.82290e+02 Constr. rmsd 3.07517e-06 DD step 28554999 vol min/aver 0.329 load imb.: force 9.3% pme mesh/force 1.078 Step Time 28555000 57110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39939e+03 2.41837e+04 1.79263e+04 1.62921e+02 3.42140e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58411e+04 -2.06491e+03 -2.58661e+05 6.27041e+02 -1.44164e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55392e+04 -8.86244e+04 9.98862e+05 2.97278e+02 -1.50922e+02 Constr. rmsd 3.06492e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28555999 vol min/aver 0.336! load imb.: force 9.5% pme mesh/force 1.080 Step Time 28556000 57112.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50702e+03 2.45148e+04 1.80636e+04 1.61481e+02 3.43847e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58715e+04 -2.63229e+03 -2.58273e+05 6.27059e+02 -1.43721e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54126e+04 -8.83087e+04 9.98950e+05 2.96600e+02 8.92092e+01 Constr. rmsd 3.07645e-06 DD step 28556999 vol min/aver 0.357 load imb.: force 9.4% pme mesh/force 1.093 Step Time 28557000 57114.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54822e+03 2.40141e+04 1.80582e+04 1.52793e+02 3.57827e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62811e+04 -2.78384e+03 -2.58245e+05 6.63162e+02 -1.43733e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54462e+04 -8.82870e+04 9.98972e+05 2.96780e+02 7.96255e+01 Constr. rmsd 3.04878e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28557999 vol min/aver 0.377! load imb.: force 9.9% pme mesh/force 1.092 Step Time 28558000 57116.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35950e+03 2.42084e+04 1.78154e+04 1.43786e+02 3.43011e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61350e+04 -2.52501e+03 -2.58478e+05 6.38306e+02 -1.44272e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56435e+04 -8.86286e+04 9.99094e+05 2.97836e+02 1.84766e+02 Constr. rmsd 3.01705e-06 DD step 28558999 vol min/aver 0.366 load imb.: force 10.1% pme mesh/force 1.074 Step Time 28559000 57118.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55031e+03 2.40004e+04 1.80226e+04 1.80018e+02 3.55241e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61128e+04 -2.18331e+03 -2.59212e+05 6.15345e+02 -1.44361e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53431e+04 -8.90179e+04 9.99067e+05 2.96228e+02 1.51794e+02 Constr. rmsd 3.03058e-06 DD step 28559999 vol min/aver 0.368 load imb.: force 11.6% pme mesh/force 1.064 Step Time 28560000 57120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46071e+03 2.44754e+04 1.80093e+04 1.66055e+02 3.54069e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60748e+04 -2.32474e+03 -2.58931e+05 6.04549e+02 -1.43924e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50894e+04 -8.88351e+04 9.99326e+05 2.94870e+02 1.81560e+02 Constr. rmsd 3.04222e-06 DD step 28560999 vol min/aver 0.370 load imb.: force 9.0% pme mesh/force 1.066 Step Time 28561000 57122.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40106e+03 2.41609e+04 1.76883e+04 1.75941e+02 3.51055e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61988e+04 -1.88721e+03 -2.59690e+05 5.69057e+02 -1.44872e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49531e+04 -8.99193e+04 9.99357e+05 2.94141e+02 3.90570e+02 Constr. rmsd 2.97260e-06 DD step 28561999 vol min/aver 0.403 load imb.: force 8.2% pme mesh/force 1.121 Step Time 28562000 57124.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59856e+03 2.44444e+04 1.77244e+04 1.68317e+02 3.42979e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61655e+04 -2.38373e+03 -2.59206e+05 6.02670e+02 -1.44456e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49153e+04 -8.95408e+04 9.99428e+05 2.93938e+02 2.71439e+01 Constr. rmsd 3.04310e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28562999 vol min/aver 0.397! load imb.: force 21.8% pme mesh/force 1.021 Step Time 28563000 57126.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47525e+03 2.42475e+04 1.79262e+04 1.96173e+02 3.38347e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59271e+04 -2.68231e+03 -2.58224e+05 6.29020e+02 -1.44122e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56098e+04 -8.85118e+04 9.99454e+05 2.97656e+02 3.38324e+02 Constr. rmsd 3.12599e-06 DD step 28563999 vol min/aver 0.393 load imb.: force 10.9% pme mesh/force 1.082 Step Time 28564000 57128.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59006e+03 2.42824e+04 1.79724e+04 1.76868e+02 3.51120e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58625e+04 -2.23489e+03 -2.58879e+05 6.00485e+02 -1.44118e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51075e+04 -8.90100e+04 9.99538e+05 2.94967e+02 1.72158e+02 Constr. rmsd 2.93897e-06 DD step 28564999 vol min/aver 0.390 load imb.: force 9.4% pme mesh/force 1.065 Step Time 28565000 57130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47392e+03 2.43912e+04 1.80234e+04 1.89163e+02 3.39537e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59563e+04 -2.24130e+03 -2.59128e+05 5.91907e+02 -1.44348e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48364e+04 -8.95114e+04 9.99474e+05 2.93516e+02 -4.63252e+02 Constr. rmsd 2.96022e-06 DD step 28565999 vol min/aver 0.384 load imb.: force 7.2% pme mesh/force 1.105 Step Time 28566000 57132.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43681e+03 2.41378e+04 1.79762e+04 1.73596e+02 3.42746e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58605e+04 -2.02684e+03 -2.59539e+05 6.81186e+02 -1.44872e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44550e+04 -9.04174e+04 9.99527e+05 2.91474e+02 -3.32386e+02 Constr. rmsd 2.84882e-06 DD step 28566999 vol min/aver 0.371 load imb.: force 9.0% pme mesh/force 1.112 Step Time 28567000 57134.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37193e+03 2.44517e+04 1.77757e+04 1.56262e+02 3.42317e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60518e+04 -2.16953e+03 -2.59326e+05 5.83472e+02 -1.44681e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52481e+04 -8.94328e+04 9.99570e+05 2.95720e+02 5.79128e+02 Constr. rmsd 3.05253e-06 DD step 28567999 vol min/aver 0.371 load imb.: force 10.5% pme mesh/force 1.070 Step Time 28568000 57136.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53758e+03 2.45182e+04 1.78726e+04 1.53996e+02 3.46881e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57813e+04 -2.64729e+03 -2.58534e+05 6.07036e+02 -1.44242e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60720e+04 -8.81698e+04 9.99540e+05 3.00129e+02 8.50522e+00 Constr. rmsd 3.08696e-06 DD step 28568999 vol min/aver 0.373 load imb.: force 10.8% pme mesh/force 1.123 Step Time 28569000 57138.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49144e+03 2.47414e+04 1.79692e+04 1.76684e+02 3.48439e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57289e+04 -2.34245e+03 -2.59146e+05 5.92902e+02 -1.44303e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49976e+04 -8.93058e+04 9.99557e+05 2.94379e+02 1.23170e+02 Constr. rmsd 2.97060e-06 DD step 28569999 vol min/aver 0.386 load imb.: force 9.6% pme mesh/force 1.084 Step Time 28570000 57140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43862e+03 2.46172e+04 1.80556e+04 1.72528e+02 3.49958e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58834e+04 -2.38064e+03 -2.58832e+05 6.27686e+02 -1.43918e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57540e+04 -8.81645e+04 9.99600e+05 2.98427e+02 1.83553e+02 Constr. rmsd 3.07226e-06 DD step 28570999 vol min/aver 0.378 load imb.: force 9.3% pme mesh/force 1.087 Step Time 28571000 57142.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46949e+03 2.43347e+04 1.79417e+04 1.62522e+02 3.35130e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59752e+04 -2.44510e+03 -2.58910e+05 6.20098e+02 -1.44501e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51935e+04 -8.93071e+04 9.99536e+05 2.95427e+02 -4.98898e+02 Constr. rmsd 2.94266e-06 DD step 28571999 vol min/aver 0.381 load imb.: force 11.3% pme mesh/force 1.093 Step Time 28572000 57144.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42202e+03 2.40055e+04 1.79381e+04 2.13987e+02 3.48670e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61499e+04 -2.50453e+03 -2.58990e+05 6.69853e+02 -1.44609e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56327e+04 -8.89759e+04 9.99721e+05 2.97778e+02 2.65004e+02 Constr. rmsd 3.02715e-06 DD step 28572999 vol min/aver 0.385 load imb.: force 9.6% pme mesh/force 1.108 Step Time 28573000 57146.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50860e+03 2.42239e+04 1.79241e+04 2.10059e+02 3.51088e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59939e+04 -1.96104e+03 -2.59264e+05 6.14543e+02 -1.44239e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56788e+04 -8.85601e+04 9.99624e+05 2.98025e+02 3.29061e+02 Constr. rmsd 2.85683e-06 DD step 28573999 vol min/aver 0.374 load imb.: force 7.6% pme mesh/force 1.116 Step Time 28574000 57148.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31994e+03 2.40244e+04 1.80769e+04 2.01547e+02 3.52240e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60405e+04 -1.90471e+03 -2.59934e+05 6.03849e+02 -1.45049e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50783e+04 -8.99708e+04 9.99783e+05 2.94811e+02 5.59071e+02 Constr. rmsd 3.08828e-06 DD step 28574999 vol min/aver 0.387 load imb.: force 11.7% pme mesh/force 1.074 Step Time 28575000 57150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45178e+03 2.42680e+04 1.79024e+04 1.63160e+02 3.52839e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61774e+04 -2.68763e+03 -2.59481e+05 5.91158e+02 -1.45086e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54006e+04 -8.96853e+04 9.99936e+05 2.96536e+02 1.68671e+02 Constr. rmsd 2.89047e-06 DD step 28575999 vol min/aver 0.364 load imb.: force 9.5% pme mesh/force 1.129 Step Time 28576000 57152.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55683e+03 2.44991e+04 1.80990e+04 1.48964e+02 3.41486e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60567e+04 -2.54772e+03 -2.59647e+05 5.91795e+02 -1.44827e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50335e+04 -8.97939e+04 9.99787e+05 2.94571e+02 -2.88304e+02 Constr. rmsd 2.95505e-06 DD step 28576999 vol min/aver 0.368 load imb.: force 8.7% pme mesh/force 1.092 Step Time 28577000 57154.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34875e+03 2.40288e+04 1.79369e+04 1.99735e+02 3.46612e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61942e+04 -2.22227e+03 -2.59289e+05 5.87001e+02 -1.44750e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51715e+04 -8.95783e+04 9.99956e+05 2.95310e+02 7.32995e+01 Constr. rmsd 3.12956e-06 DD step 28577999 vol min/aver 0.385 load imb.: force 9.1% pme mesh/force 1.036 Step Time 28578000 57156.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50590e+03 2.43326e+04 1.79877e+04 1.74351e+02 3.33598e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59837e+04 -2.55511e+03 -2.59365e+05 6.37869e+02 -1.44962e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52760e+04 -8.96864e+04 9.99993e+05 2.95869e+02 -2.78117e+02 Constr. rmsd 2.94760e-06 DD step 28578999 vol min/aver 0.390 load imb.: force 11.7% pme mesh/force 1.110 Step Time 28579000 57158.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40996e+03 2.43682e+04 1.79750e+04 1.88696e+02 3.40038e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60881e+04 -2.86889e+03 -2.59041e+05 6.62445e+02 -1.44817e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46334e+04 -9.01833e+04 1.00012e+06 2.92429e+02 -2.16122e+02 Constr. rmsd 2.86961e-06 DD step 28579999 vol min/aver 0.377 load imb.: force 13.8% pme mesh/force 1.090 Step Time 28580000 57160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52598e+03 2.45435e+04 1.79347e+04 1.90493e+02 3.44709e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61492e+04 -2.30440e+03 -2.59167e+05 6.28150e+02 -1.44052e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49945e+04 -8.90578e+04 1.00029e+06 2.94362e+02 2.35987e+02 Constr. rmsd 3.00483e-06 DD step 28580999 vol min/aver 0.369 load imb.: force 9.7% pme mesh/force 1.096 Step Time 28581000 57162.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54814e+03 2.45080e+04 1.79380e+04 1.90280e+02 3.35832e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57132e+04 -1.92493e+03 -2.59604e+05 6.22225e+02 -1.44651e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55590e+04 -8.90917e+04 1.00017e+06 2.97384e+02 -1.12696e+02 Constr. rmsd 2.93856e-06 DD step 28581999 vol min/aver 0.386 load imb.: force 10.4% pme mesh/force 1.079 Step Time 28582000 57164.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47845e+03 2.43789e+04 1.80024e+04 1.47136e+02 3.48316e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58828e+04 -2.35919e+03 -2.59288e+05 6.54844e+02 -1.44620e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53339e+04 -8.92858e+04 1.00023e+06 2.96179e+02 4.42957e+01 Constr. rmsd 3.06528e-06 DD step 28582999 vol min/aver 0.382 load imb.: force 11.3% pme mesh/force 1.053 Step Time 28583000 57166.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23849e+03 2.45743e+04 1.78279e+04 2.01760e+02 3.36188e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60471e+04 -2.66080e+03 -2.58446e+05 6.41365e+02 -1.44214e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53912e+04 -8.88231e+04 1.00019e+06 2.96486e+02 2.81739e+02 Constr. rmsd 2.95079e-06 DD step 28583999 vol min/aver 0.379 load imb.: force 11.2% pme mesh/force 1.055 Step Time 28584000 57168.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34794e+03 2.46050e+04 1.80121e+04 2.01292e+02 3.46843e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61933e+04 -2.32783e+03 -2.59676e+05 6.68917e+02 -1.44507e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52074e+04 -8.92997e+04 1.00016e+06 2.95502e+02 3.70052e+02 Constr. rmsd 3.01935e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 28584999 vol min/aver 0.386! load imb.: force 9.3% pme mesh/force 1.093 Step Time 28585000 57170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46888e+03 2.39804e+04 1.79377e+04 1.89519e+02 3.41135e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59822e+04 -2.15505e+03 -2.59353e+05 6.67082e+02 -1.44870e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51657e+04 -8.97048e+04 9.99956e+05 2.95279e+02 -8.10256e+02 Constr. rmsd 2.91010e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28585999 vol min/aver 0.377! load imb.: force 12.6% pme mesh/force 1.099 Step Time 28586000 57172.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52929e+03 2.42714e+04 1.80120e+04 2.11739e+02 3.33795e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59316e+04 -2.37747e+03 -2.59026e+05 6.53042e+02 -1.44456e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44662e+04 -8.99901e+04 1.00003e+06 2.91534e+02 -1.49970e+02 Constr. rmsd 2.88497e-06 DD step 28586999 vol min/aver 0.368 load imb.: force 9.1% pme mesh/force 1.060 Step Time 28587000 57174.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59440e+03 2.43737e+04 1.80092e+04 1.79991e+02 3.48291e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60439e+04 -2.46402e+03 -2.58494e+05 6.29313e+02 -1.43645e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57155e+04 -8.79291e+04 1.00012e+06 2.98221e+02 -4.59732e+02 Constr. rmsd 3.10218e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28587999 vol min/aver 0.368! load imb.: force 7.2% pme mesh/force 1.124 Step Time 28588000 57176.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42565e+03 2.42220e+04 1.79687e+04 1.81900e+02 3.45286e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61327e+04 -2.09880e+03 -2.59159e+05 6.51507e+02 -1.44222e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48542e+04 -8.93682e+04 1.00013e+06 2.93611e+02 4.60795e+02 Constr. rmsd 2.99326e-06 DD step 28588999 vol min/aver 0.382 load imb.: force 9.0% pme mesh/force 1.083 Step Time 28589000 57178.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55943e+03 2.37536e+04 1.78323e+04 1.79797e+02 3.42826e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60932e+04 -2.24867e+03 -2.58801e+05 6.58840e+02 -1.44544e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47794e+04 -8.97644e+04 1.00009e+06 2.93211e+02 -5.07730e+02 Constr. rmsd 2.90461e-06 DD step 28589999 vol min/aver 0.370 load imb.: force 11.6% pme mesh/force 1.065 Step Time 28590000 57180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56341e+03 2.41880e+04 1.77299e+04 1.66797e+02 3.34574e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61234e+04 -2.26415e+03 -2.59541e+05 6.02677e+02 -1.45085e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48048e+04 -9.02802e+04 1.00022e+06 2.93347e+02 -2.35291e+02 Constr. rmsd 3.01093e-06 DD step 28590999 vol min/aver 0.376 load imb.: force 7.6% pme mesh/force 1.095 Step Time 28591000 57182.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39137e+03 2.40696e+04 1.79850e+04 1.63059e+02 3.47318e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61559e+04 -1.87569e+03 -2.59846e+05 6.45475e+02 -1.44838e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54151e+04 -8.94232e+04 1.00020e+06 2.96613e+02 -1.87846e+02 Constr. rmsd 3.04298e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28591999 vol min/aver 0.380! load imb.: force 12.8% pme mesh/force 1.072 Step Time 28592000 57184.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66603e+03 2.46641e+04 1.78970e+04 1.92627e+02 3.53498e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62971e+04 -2.16225e+03 -2.59067e+05 6.29657e+02 -1.43348e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51327e+04 -8.82149e+04 1.00045e+06 2.95102e+02 4.99974e+00 Constr. rmsd 2.96477e-06 DD step 28592999 vol min/aver 0.385 load imb.: force 8.7% pme mesh/force 1.082 Step Time 28593000 57186.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25568e+03 2.41739e+04 1.80797e+04 2.05426e+02 3.54926e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62335e+04 -2.85452e+03 -2.58377e+05 6.08957e+02 -1.44125e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57434e+04 -8.83816e+04 1.00051e+06 2.98371e+02 1.08660e+02 Constr. rmsd 3.06549e-06 DD step 28593999 vol min/aver 0.373 load imb.: force 10.2% pme mesh/force 1.093 Step Time 28594000 57188.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52221e+03 2.44082e+04 1.80794e+04 2.03738e+02 3.46221e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60844e+04 -2.33686e+03 -2.58286e+05 6.60338e+02 -1.43203e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56135e+04 -8.75892e+04 1.00065e+06 2.97675e+02 6.31027e+02 Constr. rmsd 3.12145e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28594999 vol min/aver 0.387! load imb.: force 10.8% pme mesh/force 1.094 Step Time 28595000 57190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43105e+03 2.44961e+04 1.81212e+04 1.78147e+02 3.56422e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61350e+04 -2.37978e+03 -2.59266e+05 6.13742e+02 -1.44106e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54003e+04 -8.87062e+04 1.00062e+06 2.96534e+02 2.09117e+01 Constr. rmsd 3.02094e-06 DD step 28595999 vol min/aver 0.390 load imb.: force 9.7% pme mesh/force 1.109 Step Time 28596000 57192.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40375e+03 2.45249e+04 1.82144e+04 1.86362e+02 3.42670e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59541e+04 -2.19100e+03 -2.59375e+05 6.27672e+02 -1.44228e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52647e+04 -8.89637e+04 1.00062e+06 2.95808e+02 -4.44719e+01 Constr. rmsd 2.80255e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28596999 vol min/aver 0.386! load imb.: force 9.9% pme mesh/force 1.076 Step Time 28597000 57194.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63966e+03 2.41328e+04 1.80696e+04 1.92472e+02 3.46746e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62708e+04 -2.44453e+03 -2.59151e+05 6.43130e+02 -1.44180e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61015e+04 -8.80781e+04 1.00067e+06 3.00288e+02 4.34967e+01 Constr. rmsd 3.13595e-06 DD step 28597999 vol min/aver 0.373 load imb.: force 7.9% pme mesh/force 1.095 Step Time 28598000 57196.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.76789e+03 2.47488e+04 1.79310e+04 1.65946e+02 3.36198e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58581e+04 -1.72572e+03 -2.59229e+05 6.48647e+02 -1.43472e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53708e+04 -8.81012e+04 1.00074e+06 2.96376e+02 8.58085e+01 Constr. rmsd 2.92089e-06 DD step 28598999 vol min/aver 0.370 load imb.: force 10.3% pme mesh/force 1.073 Step Time 28599000 57198.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34763e+03 2.41313e+04 1.79876e+04 1.79770e+02 3.53656e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63455e+04 -3.18935e+03 -2.58381e+05 6.48100e+02 -1.44394e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55379e+04 -8.88556e+04 1.00067e+06 2.97271e+02 -2.37866e+02 Constr. rmsd 3.11606e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28599999 vol min/aver 0.372! load imb.: force 12.3% pme mesh/force 1.092 Step Time 28600000 57200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51287e+03 2.45324e+04 1.78566e+04 1.80837e+02 3.44798e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62243e+04 -1.59412e+03 -2.60470e+05 6.34655e+02 -1.44674e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57191e+04 -8.89554e+04 1.00076e+06 2.98240e+02 8.54564e+02 Constr. rmsd 3.01328e-06 DD step 28600999 vol min/aver 0.358 load imb.: force 10.1% pme mesh/force 1.078 Step Time 28601000 57202.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57423e+03 2.46311e+04 1.78650e+04 1.47703e+02 3.45285e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63717e+04 -2.79554e+03 -2.58689e+05 6.42366e+02 -1.43799e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52849e+04 -8.85144e+04 1.00078e+06 2.95916e+02 -3.41055e+02 Constr. rmsd 2.99499e-06 DD step 28601999 vol min/aver 0.353 load imb.: force 11.3% pme mesh/force 1.093 Step Time 28602000 57204.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45152e+03 2.41147e+04 1.79642e+04 1.94540e+02 3.34146e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59926e+04 -2.22195e+03 -2.59214e+05 6.97236e+02 -1.44679e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45942e+04 -9.00852e+04 1.00067e+06 2.92220e+02 -3.85771e+02 Constr. rmsd 2.95419e-06 DD step 28602999 vol min/aver 0.361 load imb.: force 11.4% pme mesh/force 1.144 Step Time 28603000 57206.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49374e+03 2.40686e+04 1.79124e+04 1.98729e+02 3.55744e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58830e+04 -2.43351e+03 -2.59479e+05 6.26729e+02 -1.45172e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52405e+04 -8.99316e+04 1.00071e+06 2.95679e+02 -3.84584e+02 Constr. rmsd 3.06207e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28603999 vol min/aver 0.352! load imb.: force 11.1% pme mesh/force 1.091 Step Time 28604000 57208.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49788e+03 2.43480e+04 1.79453e+04 1.73198e+02 3.42622e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59876e+04 -2.10016e+03 -2.59612e+05 6.22042e+02 -1.44712e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48051e+04 -8.99070e+04 1.00088e+06 2.93348e+02 3.04482e+02 Constr. rmsd 2.90480e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28604999 vol min/aver 0.364! load imb.: force 10.2% pme mesh/force 1.095 Step Time 28605000 57210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51750e+03 2.44089e+04 1.79148e+04 1.97368e+02 3.50043e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58751e+04 -2.76711e+03 -2.58779e+05 6.64021e+02 -1.44468e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52567e+04 -8.92116e+04 1.00086e+06 2.95765e+02 -4.88765e+02 Constr. rmsd 2.93696e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28605999 vol min/aver 0.380! load imb.: force 8.5% pme mesh/force 1.085 Step Time 28606000 57212.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48862e+03 2.41380e+04 1.79697e+04 1.91094e+02 3.44300e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58882e+04 -1.86627e+03 -2.59730e+05 6.17656e+02 -1.44860e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51143e+04 -8.97458e+04 1.00082e+06 2.95003e+02 1.18789e+02 Constr. rmsd 3.08491e-06 DD step 28606999 vol min/aver 0.370 load imb.: force 12.5% pme mesh/force 1.047 Step Time 28607000 57214.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62257e+03 2.43573e+04 1.78689e+04 1.99198e+02 3.38950e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57675e+04 -2.86618e+03 -2.58273e+05 6.50874e+02 -1.44284e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49194e+04 -8.93643e+04 1.00085e+06 2.93960e+02 -5.65503e+02 Constr. rmsd 2.94502e-06 DD step 28607999 vol min/aver 0.375 load imb.: force 8.5% pme mesh/force 1.092 Step Time 28608000 57216.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39674e+03 2.46243e+04 1.79463e+04 1.90205e+02 3.37145e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60378e+04 -2.40199e+03 -2.59222e+05 6.28358e+02 -1.44429e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51295e+04 -8.92991e+04 1.00090e+06 2.95085e+02 4.39812e+02 Constr. rmsd 3.08084e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28608999 vol min/aver 0.360! load imb.: force 11.0% pme mesh/force 1.097 Step Time 28609000 57218.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46347e+03 2.45179e+04 1.79620e+04 2.05389e+02 3.36709e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57369e+04 -1.72340e+03 -2.59749e+05 6.47004e+02 -1.44572e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49681e+04 -8.96044e+04 1.00098e+06 2.94221e+02 3.76036e+01 Constr. rmsd 2.95607e-06 DD step 28609999 vol min/aver 0.369 load imb.: force 11.8% pme mesh/force 1.088 Step Time 28610000 57220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56390e+03 2.44257e+04 1.81761e+04 1.96307e+02 3.51852e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58568e+04 -1.80229e+03 -2.59211e+05 5.91072e+02 -1.43685e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60416e+04 -8.76432e+04 1.00118e+06 2.99967e+02 7.04050e+02 Constr. rmsd 3.21952e-06 DD step 28610999 vol min/aver 0.393 load imb.: force 9.6% pme mesh/force 1.091 Step Time 28611000 57222.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57569e+03 2.44921e+04 1.80889e+04 2.09339e+02 3.47366e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57507e+04 -2.89468e+03 -2.58199e+05 6.09352e+02 -1.43894e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55897e+04 -8.83042e+04 1.00116e+06 2.97548e+02 -2.50859e+02 Constr. rmsd 3.00716e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28611999 vol min/aver 0.371! load imb.: force 13.8% pme mesh/force 1.076 Step Time 28612000 57224.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47975e+03 2.43559e+04 1.77766e+04 1.93028e+02 3.38749e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56385e+04 -2.63592e+03 -2.58376e+05 6.38328e+02 -1.44542e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49555e+04 -8.95866e+04 1.00118e+06 2.94153e+02 3.31699e+01 Constr. rmsd 2.97604e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28612999 vol min/aver 0.370! load imb.: force 11.4% pme mesh/force 1.065 Step Time 28613000 57226.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66837e+03 2.43824e+04 1.79080e+04 2.29636e+02 3.40359e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54925e+04 -2.06036e+03 -2.60094e+05 5.72433e+02 -1.45498e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50349e+04 -9.04631e+04 1.00124e+06 2.94578e+02 -4.36910e+02 Constr. rmsd 2.90037e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28613999 vol min/aver 0.375! load imb.: force 9.0% pme mesh/force 1.093 Step Time 28614000 57228.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55850e+03 2.43209e+04 1.78364e+04 1.43610e+02 3.38580e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57698e+04 -2.55537e+03 -2.59184e+05 5.95440e+02 -1.45129e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50733e+04 -9.00559e+04 1.00121e+06 2.94784e+02 -3.83683e+02 Constr. rmsd 2.96974e-06 DD step 28614999 vol min/aver 0.371 load imb.: force 9.6% pme mesh/force 1.111 Step Time 28615000 57230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42087e+03 2.43118e+04 1.78376e+04 1.91817e+02 3.41225e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57465e+04 -1.52083e+03 -2.59892e+05 6.04942e+02 -1.44887e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50508e+04 -8.98364e+04 1.00131e+06 2.94664e+02 2.42933e+02 Constr. rmsd 3.17219e-06 Writing checkpoint, step 28615600 at Thu Mar 9 17:50:43 2023 DD step 28615999 vol min/aver 0.360 load imb.: force 8.9% pme mesh/force 1.107 Step Time 28616000 57232.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39393e+03 2.43689e+04 1.80706e+04 2.13600e+02 3.42473e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57680e+04 -2.64011e+03 -2.58703e+05 6.17154e+02 -1.44486e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50109e+04 -8.94753e+04 1.00132e+06 2.94450e+02 1.57019e+02 Constr. rmsd 3.00740e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28616999 vol min/aver 0.364! load imb.: force 12.0% pme mesh/force 1.073 Step Time 28617000 57234.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62173e+03 2.44526e+04 1.78276e+04 1.78470e+02 3.33256e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59638e+04 -1.99580e+03 -2.59825e+05 6.42950e+02 -1.44801e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49175e+04 -8.98832e+04 1.00148e+06 2.93950e+02 -4.59147e+01 Constr. rmsd 3.02478e-06 DD step 28617999 vol min/aver 0.359 load imb.: force 9.3% pme mesh/force 1.130 Step Time 28618000 57236.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37575e+03 2.44684e+04 1.79775e+04 1.96678e+02 3.46261e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59615e+04 -1.49310e+03 -2.60379e+05 6.12265e+02 -1.44818e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52368e+04 -8.95808e+04 1.00134e+06 2.95659e+02 2.15637e+02 Constr. rmsd 3.05061e-06 DD step 28618999 vol min/aver 0.344 load imb.: force 9.7% pme mesh/force 1.112 Step Time 28619000 57238.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65988e+03 2.43440e+04 1.79651e+04 1.45695e+02 3.35660e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57465e+04 -2.77284e+03 -2.58943e+05 6.35923e+02 -1.44862e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45101e+04 -9.03523e+04 1.00141e+06 2.91769e+02 -3.76942e+02 Constr. rmsd 2.93691e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28619999 vol min/aver 0.352! load imb.: force 7.0% pme mesh/force 1.103 Step Time 28620000 57240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35389e+03 2.43326e+04 1.80069e+04 1.85755e+02 3.53628e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58339e+04 -2.61885e+03 -2.59230e+05 6.32876e+02 -1.44967e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48869e+04 -9.00800e+04 1.00151e+06 2.93786e+02 -1.09138e+02 Constr. rmsd 2.90743e-06 DD step 28620999 vol min/aver 0.347 load imb.: force 10.6% pme mesh/force 1.086 Step Time 28621000 57242.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46272e+03 2.44279e+04 1.80157e+04 1.83581e+02 3.49214e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59507e+04 -1.74829e+03 -2.60053e+05 6.50127e+02 -1.44619e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53045e+04 -8.93142e+04 1.00151e+06 2.96021e+02 3.94319e+02 Constr. rmsd 2.88539e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28621999 vol min/aver 0.336! load imb.: force 9.8% pme mesh/force 1.100 Step Time 28622000 57244.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53299e+03 2.44295e+04 1.79755e+04 1.68926e+02 3.36503e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58934e+04 -2.33127e+03 -2.59365e+05 6.33313e+02 -1.44697e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53390e+04 -8.93585e+04 1.00152e+06 2.96206e+02 1.04557e+02 Constr. rmsd 2.99343e-06 DD step 28622999 vol min/aver 0.350 load imb.: force 8.6% pme mesh/force 1.129 Step Time 28623000 57246.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44337e+03 2.43550e+04 1.79534e+04 1.99963e+02 3.45450e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57940e+04 -2.74662e+03 -2.58614e+05 6.38275e+02 -1.44522e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53328e+04 -8.91890e+04 1.00160e+06 2.96173e+02 9.06712e+01 Constr. rmsd 3.11906e-06 DD step 28623999 vol min/aver 0.346 load imb.: force 9.1% pme mesh/force 1.109 Step Time 28624000 57248.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31992e+03 2.42457e+04 1.80040e+04 1.81688e+02 3.47898e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59193e+04 -1.98019e+03 -2.60084e+05 6.55470e+02 -1.45259e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50498e+04 -9.02093e+04 1.00164e+06 2.94658e+02 5.44238e+01 Constr. rmsd 2.95872e-06 DD step 28624999 vol min/aver 0.338 load imb.: force 9.6% pme mesh/force 1.071 Step Time 28625000 57250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56239e+03 2.40283e+04 1.80013e+04 1.35696e+02 3.44308e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58045e+04 -2.21140e+03 -2.60179e+05 6.12681e+02 -1.45803e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48110e+04 -9.09918e+04 1.00178e+06 2.93380e+02 1.94398e+02 Constr. rmsd 3.01705e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28625999 vol min/aver 0.354! load imb.: force 10.9% pme mesh/force 1.080 Step Time 28626000 57252.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46758e+03 2.43357e+04 1.79973e+04 1.74233e+02 3.46779e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59541e+04 -2.24680e+03 -2.59821e+05 6.52076e+02 -1.45019e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51122e+04 -8.99065e+04 1.00186e+06 2.94992e+02 6.60912e+02 Constr. rmsd 3.00279e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28626999 vol min/aver 0.373! load imb.: force 10.1% pme mesh/force 1.092 Step Time 28627000 57254.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38778e+03 2.46424e+04 1.77368e+04 1.76652e+02 3.38980e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59583e+04 -2.53759e+03 -2.59800e+05 6.05820e+02 -1.45440e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56844e+04 -8.97552e+04 1.00205e+06 2.98055e+02 3.58859e+02 Constr. rmsd 2.90058e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28627999 vol min/aver 0.357! load imb.: force 11.7% pme mesh/force 1.071 Step Time 28628000 57256.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67289e+03 2.43504e+04 1.77504e+04 1.98658e+02 3.43168e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59704e+04 -2.28675e+03 -2.59101e+05 6.15089e+02 -1.44398e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55227e+04 -8.88751e+04 1.00194e+06 2.97189e+02 2.67169e+02 Constr. rmsd 3.07258e-06 DD step 28628999 vol min/aver 0.371 load imb.: force 11.2% pme mesh/force 1.085 Step Time 28629000 57258.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44417e+03 2.46852e+04 1.78428e+04 1.98580e+02 3.37254e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58684e+04 -2.59952e+03 -2.58771e+05 6.21530e+02 -1.44337e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44209e+04 -8.99164e+04 1.00191e+06 2.91292e+02 -3.30127e+02 Constr. rmsd 2.92666e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28629999 vol min/aver 0.366! load imb.: force 10.3% pme mesh/force 1.036 Step Time 28630000 57260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39373e+03 2.42056e+04 1.79465e+04 1.90841e+02 3.41711e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58421e+04 -2.19168e+03 -2.59264e+05 6.21405e+02 -1.44838e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45924e+04 -9.02461e+04 1.00191e+06 2.92210e+02 -1.02074e+02 Constr. rmsd 3.02857e-06 DD step 28630999 vol min/aver 0.375 load imb.: force 13.4% pme mesh/force 1.089 Step Time 28631000 57262.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47063e+03 2.47454e+04 1.80274e+04 2.01013e+02 3.42904e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59079e+04 -2.00149e+03 -2.59527e+05 6.14062e+02 -1.44133e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53429e+04 -8.87905e+04 1.00202e+06 2.96227e+02 3.84661e+01 Constr. rmsd 3.02980e-06 DD step 28631999 vol min/aver 0.380 load imb.: force 15.2% pme mesh/force 1.079 Step Time 28632000 57264.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52022e+03 2.45142e+04 1.79234e+04 1.82503e+02 3.44636e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61135e+04 -2.10147e+03 -2.59889e+05 5.99521e+02 -1.44690e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47485e+04 -8.99418e+04 1.00211e+06 2.93045e+02 1.08923e+02 Constr. rmsd 2.98099e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28632999 vol min/aver 0.374! load imb.: force 11.1% pme mesh/force 1.091 Step Time 28633000 57266.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46173e+03 2.42755e+04 1.78803e+04 1.70188e+02 3.40947e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57969e+04 -2.86061e+03 -2.59127e+05 6.37264e+02 -1.45356e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52289e+04 -9.01276e+04 1.00208e+06 2.95617e+02 5.16752e+01 Constr. rmsd 3.01167e-06 DD step 28633999 vol min/aver 0.365 load imb.: force 11.0% pme mesh/force 1.099 Step Time 28634000 57268.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51125e+03 2.41767e+04 1.81423e+04 2.29879e+02 3.51817e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59850e+04 -2.40293e+03 -2.59504e+05 6.30791e+02 -1.44712e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47347e+04 -8.99776e+04 1.00206e+06 2.92972e+02 -8.28657e+01 Constr. rmsd 2.98088e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28634999 vol min/aver 0.376! load imb.: force 8.5% pme mesh/force 1.099 Step Time 28635000 57270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46431e+03 2.41377e+04 1.81072e+04 2.21506e+02 3.34482e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56602e+04 -2.09233e+03 -2.59336e+05 6.52196e+02 -1.44841e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48406e+04 -9.00001e+04 1.00201e+06 2.93538e+02 -1.58542e+02 Constr. rmsd 3.01305e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28635999 vol min/aver 0.365! load imb.: force 12.0% pme mesh/force 1.105 Step Time 28636000 57272.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34449e+03 2.41233e+04 1.79291e+04 1.84117e+02 3.37763e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61249e+04 -2.06180e+03 -2.59540e+05 5.76911e+02 -1.44941e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50412e+04 -8.99002e+04 1.00200e+06 2.94612e+02 1.04638e+02 Constr. rmsd 2.99686e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 28636999 vol min/aver 0.366! load imb.: force 10.6% pme mesh/force 1.097 Step Time 28637000 57274.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41701e+03 2.39620e+04 1.78435e+04 1.89568e+02 3.53911e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60463e+04 -1.51553e+03 -2.60345e+05 6.21510e+02 -1.45242e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48959e+04 -9.03456e+04 1.00211e+06 2.93834e+02 4.98591e+02 Constr. rmsd 2.92136e-06 DD step 28637999 vol min/aver 0.371 load imb.: force 9.2% pme mesh/force 1.125 Step Time 28638000 57276.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53183e+03 2.40917e+04 1.79604e+04 1.66159e+02 3.39036e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65302e+04 -1.70153e+03 -2.61169e+05 5.92990e+02 -1.45607e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48807e+04 -9.07266e+04 1.00209e+06 2.93753e+02 -1.91486e+02 Constr. rmsd 2.97187e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 28638999 vol min/aver 0.379! load imb.: force 9.8% pme mesh/force 1.069 Step Time 28639000 57278.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41251e+03 2.44673e+04 1.79729e+04 1.81056e+02 3.37943e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61767e+04 -2.26675e+03 -2.59661e+05 6.62241e+02 -1.44675e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46325e+04 -9.00430e+04 1.00206e+06 2.92425e+02 -1.49471e+02 Constr. rmsd 2.92227e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28639999 vol min/aver 0.374! load imb.: force 12.7% pme mesh/force 1.053 Step Time 28640000 57280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59190e+03 2.47274e+04 1.78861e+04 2.04420e+02 3.49914e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62081e+04 -2.72902e+03 -2.58977e+05 5.94559e+02 -1.43994e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60123e+04 -8.79820e+04 1.00219e+06 2.99810e+02 -1.12344e+02 Constr. rmsd 3.05538e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28640999 vol min/aver 0.368! load imb.: force 12.8% pme mesh/force 1.096 Step Time 28641000 57282.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44329e+03 2.43899e+04 1.79723e+04 1.86454e+02 3.40752e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60915e+04 -2.13446e+03 -2.59944e+05 6.13488e+02 -1.44974e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56809e+04 -8.92933e+04 1.00231e+06 2.98036e+02 1.60028e+02 Constr. rmsd 3.06409e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28641999 vol min/aver 0.375! load imb.: force 8.0% pme mesh/force 1.110 Step Time 28642000 57284.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50778e+03 2.45916e+04 1.78653e+04 1.65672e+02 3.50918e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61462e+04 -2.67852e+03 -2.58610e+05 6.03805e+02 -1.43899e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54261e+04 -8.84730e+04 1.00218e+06 2.96672e+02 -3.29727e+01 Constr. rmsd 3.11300e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28642999 vol min/aver 0.364! load imb.: force 11.8% pme mesh/force 1.044 Step Time 28643000 57286.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56122e+03 2.44228e+04 1.79204e+04 1.83611e+02 3.43032e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61408e+04 -2.26857e+03 -2.59309e+05 6.09583e+02 -1.44309e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53275e+04 -8.89814e+04 1.00223e+06 2.96144e+02 1.70951e+02 Constr. rmsd 3.01221e-06 DD step 28643999 vol min/aver 0.380 load imb.: force 9.2% pme mesh/force 1.058 Step Time 28644000 57288.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48510e+03 2.47732e+04 1.79354e+04 1.38992e+02 3.43323e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59103e+04 -2.39724e+03 -2.59236e+05 6.40654e+02 -1.44317e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60614e+04 -8.82555e+04 1.00241e+06 3.00073e+02 -1.19511e+02 Constr. rmsd 3.08464e-06 DD step 28644999 vol min/aver 0.385 load imb.: force 11.9% pme mesh/force 1.077 Step Time 28645000 57290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53278e+03 2.41900e+04 1.81047e+04 2.09356e+02 3.52776e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59683e+04 -1.66418e+03 -2.59651e+05 6.10280e+02 -1.44172e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56068e+04 -8.85655e+04 1.00244e+06 2.97639e+02 -7.85146e+01 Constr. rmsd 3.02386e-06 DD step 28645999 vol min/aver 0.376 load imb.: force 8.6% pme mesh/force 1.096 Step Time 28646000 57292.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59598e+03 2.46564e+04 1.78438e+04 1.62454e+02 3.37407e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60613e+04 -2.34416e+03 -2.58511e+05 6.29020e+02 -1.43533e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55874e+04 -8.79452e+04 1.00246e+06 2.97536e+02 -2.59150e+02 Constr. rmsd 3.06840e-06 DD step 28646999 vol min/aver 0.355 load imb.: force 9.5% pme mesh/force 1.085 Step Time 28647000 57294.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55889e+03 2.44344e+04 1.77926e+04 1.65134e+02 3.37104e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61214e+04 -2.22157e+03 -2.59183e+05 6.46797e+02 -1.44314e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55612e+04 -8.87528e+04 1.00242e+06 2.97396e+02 3.80775e+02 Constr. rmsd 3.04613e-06 DD step 28647999 vol min/aver 0.354 load imb.: force 9.3% pme mesh/force 1.099 Step Time 28648000 57296.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50329e+03 2.45489e+04 1.78590e+04 2.01160e+02 3.37370e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62512e+04 -2.41834e+03 -2.58979e+05 6.57404e+02 -1.44003e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58727e+04 -8.81303e+04 1.00242e+06 2.99063e+02 -9.72124e+01 Constr. rmsd 2.93894e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28648999 vol min/aver 0.387! load imb.: force 12.1% pme mesh/force 1.077 Step Time 28649000 57298.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49423e+03 2.43435e+04 1.79237e+04 1.81888e+02 3.50512e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63147e+04 -2.26584e+03 -2.59238e+05 6.15452e+02 -1.44125e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45833e+04 -8.95418e+04 1.00253e+06 2.92161e+02 3.16887e+02 Constr. rmsd 2.95072e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28649999 vol min/aver 0.385! load imb.: force 10.0% pme mesh/force 1.080 Step Time 28650000 57300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39203e+03 2.43633e+04 1.78944e+04 1.75324e+02 3.49325e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62613e+04 -1.76090e+03 -2.60527e+05 6.27401e+02 -1.45081e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53073e+04 -8.97740e+04 1.00266e+06 2.96036e+02 3.18566e+01 Constr. rmsd 3.02330e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28650999 vol min/aver 0.379! load imb.: force 8.5% pme mesh/force 1.082 Step Time 28651000 57302.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53963e+03 2.42032e+04 1.78952e+04 1.57655e+02 3.45794e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59368e+04 -2.57272e+03 -2.59354e+05 6.76389e+02 -1.45060e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56363e+04 -8.94233e+04 1.00257e+06 2.97797e+02 -1.81095e+01 Constr. rmsd 3.02016e-06 DD step 28651999 vol min/aver 0.372 load imb.: force 9.4% pme mesh/force 1.099 Step Time 28652000 57304.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56000e+03 2.46752e+04 1.78108e+04 1.76500e+02 3.27859e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61327e+04 -2.05564e+03 -2.59469e+05 6.15281e+02 -1.44276e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55965e+04 -8.86791e+04 1.00245e+06 2.97585e+02 -1.69752e+02 Constr. rmsd 3.05903e-06 DD step 28652999 vol min/aver 0.362 load imb.: force 16.6% pme mesh/force 1.061 Step Time 28653000 57306.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50961e+03 2.42048e+04 1.79692e+04 2.09679e+02 3.40006e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60714e+04 -3.09906e+03 -2.58082e+05 6.33034e+02 -1.44183e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58180e+04 -8.83653e+04 1.00234e+06 2.98770e+02 -6.10141e+02 Constr. rmsd 3.06560e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28653999 vol min/aver 0.374! load imb.: force 10.8% pme mesh/force 1.106 Step Time 28654000 57308.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39259e+03 2.46462e+04 1.78027e+04 1.73261e+02 3.38065e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57006e+04 -1.79550e+03 -2.59118e+05 6.12830e+02 -1.44205e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50850e+04 -8.91196e+04 1.00248e+06 2.94847e+02 2.40042e+01 Constr. rmsd 2.96062e-06 DD step 28654999 vol min/aver 0.359 load imb.: force 10.3% pme mesh/force 1.098 Step Time 28655000 57310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55918e+03 2.42632e+04 1.77737e+04 2.01243e+02 3.47066e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61739e+04 -1.61290e+03 -2.59996e+05 6.22269e+02 -1.44545e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53251e+04 -8.92198e+04 1.00261e+06 2.96132e+02 1.63568e+02 Constr. rmsd 3.00885e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28655999 vol min/aver 0.351! load imb.: force 10.1% pme mesh/force 1.109 Step Time 28656000 57312.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65766e+03 2.49723e+04 1.79379e+04 1.50037e+02 3.50057e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57738e+04 -3.06047e+03 -2.57540e+05 6.71600e+02 -1.42937e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53536e+04 -8.75832e+04 1.00259e+06 2.96284e+02 -1.33467e+02 Constr. rmsd 2.93418e-06 DD step 28656999 vol min/aver 0.363 load imb.: force 12.4% pme mesh/force 1.092 Step Time 28657000 57314.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.77127e+03 2.44763e+04 1.76839e+04 1.86230e+02 3.44908e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60013e+04 -2.09383e+03 -2.59235e+05 6.49856e+02 -1.44111e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57181e+04 -8.83925e+04 1.00265e+06 2.98235e+02 -7.28342e+01 Constr. rmsd 3.22707e-06 DD step 28657999 vol min/aver 0.364 load imb.: force 11.8% pme mesh/force 1.053 Step Time 28658000 57316.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53988e+03 2.44140e+04 1.78422e+04 1.62370e+02 3.39852e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58639e+04 -2.26906e+03 -2.58720e+05 6.50677e+02 -1.44118e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51936e+04 -8.89243e+04 1.00271e+06 2.95428e+02 -1.63368e+02 Constr. rmsd 3.05160e-06 DD step 28658999 vol min/aver 0.356 load imb.: force 9.7% pme mesh/force 1.086 Step Time 28659000 57318.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63100e+03 2.45953e+04 1.77369e+04 1.72015e+02 3.37958e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59171e+04 -2.07998e+03 -2.59365e+05 6.15955e+02 -1.44397e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52366e+04 -8.91601e+04 1.00281e+06 2.95658e+02 -1.60420e+02 Constr. rmsd 3.08713e-06 DD step 28659999 vol min/aver 0.372 load imb.: force 10.7% pme mesh/force 1.067 Step Time 28660000 57320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36984e+03 2.42331e+04 1.77971e+04 1.65219e+02 3.30070e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57786e+04 -2.82444e+03 -2.58565e+05 6.42032e+02 -1.45103e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50805e+04 -9.00224e+04 1.00287e+06 2.94822e+02 -5.58953e+02 Constr. rmsd 2.99858e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28660999 vol min/aver 0.367! load imb.: force 8.7% pme mesh/force 1.104 Step Time 28661000 57322.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39260e+03 2.45958e+04 1.79918e+04 2.03933e+02 3.53119e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59257e+04 -2.57141e+03 -2.59550e+05 6.35206e+02 -1.44845e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51487e+04 -8.96968e+04 1.00298e+06 2.95187e+02 7.65070e+01 Constr. rmsd 2.97139e-06 DD step 28661999 vol min/aver 0.343 load imb.: force 9.8% pme mesh/force 1.115 Step Time 28662000 57324.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61707e+03 2.41659e+04 1.78682e+04 2.14801e+02 3.52294e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58911e+04 -1.88248e+03 -2.59431e+05 5.91454e+02 -1.44442e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55879e+04 -8.88538e+04 1.00292e+06 2.97538e+02 2.81381e+01 Constr. rmsd 2.88194e-06 DD step 28662999 vol min/aver 0.366 load imb.: force 10.0% pme mesh/force 1.095 Step Time 28663000 57326.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62730e+03 2.42358e+04 1.79774e+04 1.81804e+02 3.50348e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60858e+04 -2.59499e+03 -2.58744e+05 6.16891e+02 -1.44111e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49355e+04 -8.91753e+04 1.00296e+06 2.94046e+02 -2.61043e+02 Constr. rmsd 2.99286e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28663999 vol min/aver 0.364! load imb.: force 10.9% pme mesh/force 1.086 Step Time 28664000 57328.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48432e+03 2.41995e+04 1.80203e+04 2.05389e+02 3.50512e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59429e+04 -2.57654e+03 -2.58596e+05 6.37302e+02 -1.44177e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52240e+04 -8.89533e+04 1.00299e+06 2.95591e+02 -2.55749e+02 Constr. rmsd 2.89606e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28664999 vol min/aver 0.351! load imb.: force 10.4% pme mesh/force 1.081 Step Time 28665000 57330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.77158e+03 2.45678e+04 1.80618e+04 2.02747e+02 3.43853e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58916e+04 -2.50034e+03 -2.58734e+05 6.21507e+02 -1.43679e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52023e+04 -8.84769e+04 1.00310e+06 2.95475e+02 -4.49401e+02 Constr. rmsd 3.03363e-06 DD step 28665999 vol min/aver 0.348 load imb.: force 12.3% pme mesh/force 1.120 Step Time 28666000 57332.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44561e+03 2.43900e+04 1.80008e+04 1.98812e+02 3.44976e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58217e+04 -2.87804e+03 -2.58072e+05 6.07815e+02 -1.44036e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49844e+04 -8.90514e+04 1.00303e+06 2.94308e+02 1.04137e+02 Constr. rmsd 3.08956e-06 DD step 28666999 vol min/aver 0.347 load imb.: force 9.5% pme mesh/force 1.103 Step Time 28667000 57334.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35966e+03 2.44983e+04 1.81094e+04 1.68601e+02 3.53208e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56815e+04 -2.28441e+03 -2.58254e+05 6.26403e+02 -1.43562e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59962e+04 -8.75661e+04 1.00313e+06 2.99724e+02 8.38427e+02 Constr. rmsd 3.09474e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28667999 vol min/aver 0.353! load imb.: force 12.0% pme mesh/force 1.112 Step Time 28668000 57336.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53571e+03 2.47478e+04 1.82424e+04 1.81708e+02 3.47998e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56863e+04 -2.56090e+03 -2.58864e+05 6.17002e+02 -1.43934e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55747e+04 -8.83592e+04 1.00307e+06 2.97468e+02 -1.97293e+02 Constr. rmsd 2.97200e-06 DD step 28668999 vol min/aver 0.358 load imb.: force 10.7% pme mesh/force 1.126 Step Time 28669000 57338.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57083e+03 2.43690e+04 1.80716e+04 1.71061e+02 3.46664e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57641e+04 -2.69661e+03 -2.58336e+05 5.98930e+02 -1.44020e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60509e+04 -8.79693e+04 1.00296e+06 3.00017e+02 -2.66079e+02 Constr. rmsd 2.99690e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28669999 vol min/aver 0.339! load imb.: force 10.0% pme mesh/force 1.120 Step Time 28670000 57340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55449e+03 2.42798e+04 1.78027e+04 1.84532e+02 3.43199e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57922e+04 -1.99659e+03 -2.58277e+05 6.39494e+02 -1.43588e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56123e+04 -8.79756e+04 1.00305e+06 2.97669e+02 2.16942e+01 Constr. rmsd 3.14527e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28670999 vol min/aver 0.364! load imb.: force 10.1% pme mesh/force 1.115 Step Time 28671000 57342.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59533e+03 2.44492e+04 1.78687e+04 1.92056e+02 3.52747e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58229e+04 -2.48453e+03 -2.57884e+05 6.55175e+02 -1.43258e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52992e+04 -8.79586e+04 1.00313e+06 2.95993e+02 2.07490e+02 Constr. rmsd 3.03460e-06 DD step 28671999 vol min/aver 0.356 load imb.: force 11.2% pme mesh/force 1.095 Step Time 28672000 57344.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43531e+03 2.44101e+04 1.80972e+04 1.82926e+02 3.54367e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59701e+04 -2.42473e+03 -2.58578e+05 6.36143e+02 -1.43728e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59288e+04 -8.77988e+04 1.00323e+06 2.99363e+02 2.66077e+02 Constr. rmsd 2.98724e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 28672999 vol min/aver 0.364! load imb.: force 11.6% pme mesh/force 1.121 Step Time 28673000 57346.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36246e+03 2.42163e+04 1.80086e+04 1.58625e+02 3.60698e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61181e+04 -2.34883e+03 -2.58910e+05 6.28562e+02 -1.44159e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56546e+04 -8.85049e+04 1.00325e+06 2.97895e+02 2.00049e+02 Constr. rmsd 3.04290e-06 DD step 28673999 vol min/aver 0.377 load imb.: force 9.6% pme mesh/force 1.076 Step Time 28674000 57348.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56052e+03 2.40862e+04 1.77764e+04 1.94295e+02 3.52107e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62036e+04 -1.70193e+03 -2.60104e+05 6.06171e+02 -1.44858e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49682e+04 -8.98893e+04 1.00342e+06 2.94221e+02 -1.30416e+02 Constr. rmsd 2.84085e-06 DD step 28674999 vol min/aver 0.359 load imb.: force 9.0% pme mesh/force 1.150 Step Time 28675000 57350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48702e+03 2.40899e+04 1.78628e+04 1.79643e+02 3.45630e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61307e+04 -2.58234e+03 -2.59440e+05 6.33244e+02 -1.45183e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50851e+04 -9.00976e+04 1.00335e+06 2.94847e+02 -1.72737e+02 Constr. rmsd 2.95658e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28675999 vol min/aver 0.346! load imb.: force 11.7% pme mesh/force 1.066 Step Time 28676000 57352.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40026e+03 2.38190e+04 1.78982e+04 1.44843e+02 3.36877e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58563e+04 -2.35236e+03 -2.59718e+05 6.47293e+02 -1.45936e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43720e+04 -9.15638e+04 1.00340e+06 2.91030e+02 -1.04204e+02 Constr. rmsd 2.97319e-06 DD step 28676999 vol min/aver 0.362 load imb.: force 10.7% pme mesh/force 1.072 Step Time 28677000 57354.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56004e+03 2.43037e+04 1.80114e+04 2.49989e+02 3.36680e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60393e+04 -1.52887e+03 -2.60620e+05 6.59214e+02 -1.44959e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51927e+04 -8.97660e+04 1.00369e+06 2.95423e+02 -3.57142e+01 Constr. rmsd 3.04010e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28677999 vol min/aver 0.381! load imb.: force 10.4% pme mesh/force 1.107 Step Time 28678000 57356.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48236e+03 2.42963e+04 1.78435e+04 1.87781e+02 3.34099e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60167e+04 -1.77778e+03 -2.59974e+05 5.97770e+02 -1.44987e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48679e+04 -9.01189e+04 1.00360e+06 2.93684e+02 2.12484e+02 Constr. rmsd 3.05480e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28678999 vol min/aver 0.378! load imb.: force 10.8% pme mesh/force 1.080 Step Time 28679000 57358.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45120e+03 2.41075e+04 1.80502e+04 1.84608e+02 3.48823e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59945e+04 -2.36493e+03 -2.59190e+05 6.29574e+02 -1.44649e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53911e+04 -8.92579e+04 1.00361e+06 2.96485e+02 1.01653e+02 Constr. rmsd 2.93142e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28679999 vol min/aver 0.380! load imb.: force 8.6% pme mesh/force 1.117 Step Time 28680000 57360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52726e+03 2.43431e+04 1.78677e+04 1.67359e+02 3.41701e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60210e+04 -2.63305e+03 -2.58953e+05 6.50185e+02 -1.44592e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56692e+04 -8.89229e+04 1.00371e+06 2.97974e+02 -1.25084e+02 Constr. rmsd 3.12868e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28680999 vol min/aver 0.360! load imb.: force 12.7% pme mesh/force 1.064 Step Time 28681000 57362.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42983e+03 2.46280e+04 1.79684e+04 1.85270e+02 3.42951e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59450e+04 -2.45896e+03 -2.59074e+05 6.12832e+02 -1.44334e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54162e+04 -8.89181e+04 1.00356e+06 2.96619e+02 -1.80881e+02 Constr. rmsd 3.03119e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28681999 vol min/aver 0.377! load imb.: force 8.6% pme mesh/force 1.108 Step Time 28682000 57364.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51989e+03 2.44106e+04 1.79796e+04 1.83417e+02 3.56000e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59939e+04 -2.26634e+03 -2.59029e+05 6.82764e+02 -1.43965e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55619e+04 -8.84035e+04 1.00358e+06 2.97399e+02 7.55192e+01 Constr. rmsd 3.03469e-06 DD step 28682999 vol min/aver 0.362 load imb.: force 10.0% pme mesh/force 1.125 Step Time 28683000 57366.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54914e+03 2.45256e+04 1.81173e+04 1.96811e+02 3.45229e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58923e+04 -2.08579e+03 -2.59240e+05 6.34984e+02 -1.43958e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53234e+04 -8.86342e+04 1.00365e+06 2.96122e+02 9.84278e+01 Constr. rmsd 2.95065e-06 DD step 28683999 vol min/aver 0.361 load imb.: force 10.7% pme mesh/force 1.100 Step Time 28684000 57368.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36611e+03 2.40993e+04 1.80334e+04 1.69945e+02 3.48438e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59027e+04 -2.72512e+03 -2.58538e+05 6.14586e+02 -1.44593e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50249e+04 -8.95682e+04 1.00369e+06 2.94525e+02 -1.44136e+02 Constr. rmsd 2.92249e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28684999 vol min/aver 0.362! load imb.: force 11.3% pme mesh/force 1.098 Step Time 28685000 57370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44263e+03 2.42423e+04 1.79744e+04 1.84219e+02 3.37627e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56117e+04 -2.36975e+03 -2.58494e+05 6.02171e+02 -1.44430e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51688e+04 -8.92616e+04 1.00369e+06 2.95295e+02 -3.75152e+02 Constr. rmsd 2.98592e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28685999 vol min/aver 0.333! load imb.: force 12.5% pme mesh/force 1.047 Step Time 28686000 57372.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31227e+03 2.42538e+04 1.78174e+04 1.88100e+02 3.38870e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56414e+04 -2.51275e+03 -2.58695e+05 6.08369e+02 -1.44998e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46292e+04 -9.03686e+04 1.00386e+06 2.92407e+02 -6.08245e+02 Constr. rmsd 2.85838e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 28686999 vol min/aver 0.345! load imb.: force 11.8% pme mesh/force 1.064 Step Time 28687000 57374.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49001e+03 2.42348e+04 1.79500e+04 2.00246e+02 3.45194e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58873e+04 -1.36951e+03 -2.59687e+05 6.30036e+02 -1.44213e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46754e+04 -8.95371e+04 1.00383e+06 2.92654e+02 4.36332e+02 Constr. rmsd 2.98617e-06 DD step 28687999 vol min/aver 0.363 load imb.: force 10.5% pme mesh/force 1.063 Step Time 28688000 57376.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70271e+03 2.42528e+04 1.78728e+04 1.90440e+02 3.55588e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59306e+04 -2.05053e+03 -2.59534e+05 6.32195e+02 -1.44447e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53015e+04 -8.91457e+04 1.00396e+06 2.96005e+02 1.61900e+01 Constr. rmsd 3.07038e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 28688999 vol min/aver 0.349! load imb.: force 10.7% pme mesh/force 1.120 Step Time 28689000 57378.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53200e+03 2.46187e+04 1.79015e+04 2.25358e+02 3.38855e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57456e+04 -2.31739e+03 -2.58682e+05 6.24158e+02 -1.43963e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46996e+04 -8.92635e+04 1.00393e+06 2.92784e+02 -2.66773e+02 Constr. rmsd 2.91739e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28689999 vol min/aver 0.349! load imb.: force 13.4% pme mesh/force 1.097 Step Time 28690000 57380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58609e+03 2.41911e+04 1.78003e+04 2.20589e+02 3.36801e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56404e+04 -2.89704e+03 -2.57495e+05 6.36649e+02 -1.43949e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48098e+04 -8.91387e+04 1.00394e+06 2.93374e+02 -1.06136e+02 Constr. rmsd 2.95024e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28690999 vol min/aver 0.356! load imb.: force 9.2% pme mesh/force 1.082 Step Time 28691000 57382.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37935e+03 2.41981e+04 1.78717e+04 1.87549e+02 3.47718e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57904e+04 -2.10484e+03 -2.59149e+05 6.37875e+02 -1.44711e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49191e+04 -8.97924e+04 1.00398e+06 2.93958e+02 1.48507e+02 Constr. rmsd 2.92761e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28691999 vol min/aver 0.373! load imb.: force 9.8% pme mesh/force 1.105 Step Time 28692000 57384.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41969e+03 2.38463e+04 1.77758e+04 2.19418e+02 3.34989e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58256e+04 -2.11055e+03 -2.59393e+05 6.36945e+02 -1.45430e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48316e+04 -9.05983e+04 1.00404e+06 2.93490e+02 -8.39492e+01 Constr. rmsd 3.01587e-06 DD step 28692999 vol min/aver 0.364 load imb.: force 12.3% pme mesh/force 1.085 Step Time 28693000 57386.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54637e+03 2.39080e+04 1.78983e+04 1.57866e+02 3.42400e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58971e+04 -1.49023e+03 -2.60043e+05 5.73731e+02 -1.45128e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52909e+04 -8.98373e+04 1.00408e+06 2.95949e+02 1.62189e+02 Constr. rmsd 3.03336e-06 DD step 28693999 vol min/aver 0.363 load imb.: force 10.7% pme mesh/force 1.110 Step Time 28694000 57388.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51671e+03 2.43606e+04 1.78955e+04 2.02763e+02 3.46355e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58901e+04 -2.51819e+03 -2.58802e+05 6.39289e+02 -1.44352e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58038e+04 -8.85480e+04 1.00421e+06 2.98694e+02 -1.92313e+02 Constr. rmsd 3.22548e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28694999 vol min/aver 0.363! load imb.: force 11.6% pme mesh/force 1.113 Step Time 28695000 57390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40728e+03 2.42626e+04 1.79140e+04 1.76972e+02 3.50934e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57485e+04 -2.79037e+03 -2.58107e+05 5.98190e+02 -1.44280e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47329e+04 -8.95474e+04 1.00420e+06 2.92962e+02 4.49933e+01 Constr. rmsd 2.97063e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28695999 vol min/aver 0.367! load imb.: force 11.0% pme mesh/force 1.080 Step Time 28696000 57392.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39510e+03 2.45282e+04 1.78486e+04 1.55237e+02 3.34901e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55992e+04 -2.10514e+03 -2.59453e+05 6.00804e+02 -1.45082e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53401e+04 -8.97416e+04 1.00445e+06 2.96212e+02 -1.49396e+02 Constr. rmsd 2.95885e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28696999 vol min/aver 0.363! load imb.: force 9.7% pme mesh/force 1.067 Step Time 28697000 57394.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57078e+03 2.42094e+04 1.78710e+04 1.85807e+02 3.38712e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60663e+04 -2.30022e+03 -2.58671e+05 5.95935e+02 -1.44084e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52242e+04 -8.88603e+04 1.00447e+06 2.95591e+02 3.00832e+02 Constr. rmsd 3.08147e-06 DD step 28697999 vol min/aver 0.361 load imb.: force 10.4% pme mesh/force 1.093 Step Time 28698000 57396.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58791e+03 2.49467e+04 1.78673e+04 1.61051e+02 3.36040e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58491e+04 -2.28367e+03 -2.58366e+05 6.34926e+02 -1.43243e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54419e+04 -8.78009e+04 1.00446e+06 2.96757e+02 3.31915e+01 Constr. rmsd 2.98537e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 28698999 vol min/aver 0.348! load imb.: force 14.4% pme mesh/force 1.052 Step Time 28699000 57398.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72374e+03 2.47291e+04 1.78958e+04 1.89205e+02 3.43091e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57352e+04 -2.29627e+03 -2.58475e+05 6.07565e+02 -1.43460e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62379e+04 -8.72218e+04 1.00459e+06 3.01017e+02 -7.73938e+01 Constr. rmsd 3.05333e-06 DD step 28699999 vol min/aver 0.355 load imb.: force 9.8% pme mesh/force 1.060 Step Time 28700000 57400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53383e+03 2.44851e+04 1.78899e+04 2.00936e+02 3.51107e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61165e+04 -2.74946e+03 -2.57848e+05 6.26296e+02 -1.43234e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59672e+04 -8.72671e+04 1.00448e+06 2.99568e+02 5.10042e+02 Constr. rmsd 3.06330e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28700999 vol min/aver 0.353! load imb.: force 12.2% pme mesh/force 1.101 Step Time 28701000 57402.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.74723e+03 2.42044e+04 1.76768e+04 1.85140e+02 3.38657e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59383e+04 -2.95850e+03 -2.58248e+05 6.07441e+02 -1.44461e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60333e+04 -8.84274e+04 1.00460e+06 2.99923e+02 4.03036e+02 Constr. rmsd 3.08790e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28701999 vol min/aver 0.370! load imb.: force 9.8% pme mesh/force 1.083 Step Time 28702000 57404.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44281e+03 2.44151e+04 1.79916e+04 2.22518e+02 3.41048e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59452e+04 -2.31882e+03 -2.59222e+05 6.06730e+02 -1.44507e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63952e+04 -8.81115e+04 1.00470e+06 3.01860e+02 1.08262e+02 Constr. rmsd 3.14198e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28702999 vol min/aver 0.346! load imb.: force 11.3% pme mesh/force 1.076 Step Time 28703000 57406.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48189e+03 2.49712e+04 1.78810e+04 1.56077e+02 3.40593e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57682e+04 -2.43287e+03 -2.58146e+05 6.48207e+02 -1.43266e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56459e+04 -8.76203e+04 1.00471e+06 2.97849e+02 -1.82369e+02 Constr. rmsd 2.94818e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 28703999 vol min/aver 0.362! load imb.: force 11.9% pme mesh/force 1.109 Step Time 28704000 57408.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49861e+03 2.49271e+04 1.78307e+04 1.58319e+02 3.45069e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59178e+04 -2.46505e+03 -2.57872e+05 6.01960e+02 -1.42952e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.67593e+04 -8.61930e+04 1.00460e+06 3.03809e+02 1.43860e+02 Constr. rmsd 3.21877e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28704999 vol min/aver 0.357! load imb.: force 8.8% pme mesh/force 1.091 Step Time 28705000 57410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41695e+03 2.42425e+04 1.77552e+04 2.17590e+02 3.54147e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58945e+04 -2.35061e+03 -2.58479e+05 6.18047e+02 -1.44144e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60255e+04 -8.81183e+04 1.00472e+06 2.99881e+02 6.31706e+02 Constr. rmsd 3.15610e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28705999 vol min/aver 0.354! load imb.: force 11.1% pme mesh/force 1.084 Step Time 28706000 57412.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48206e+03 2.43052e+04 1.75496e+04 2.05783e+02 3.51916e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59514e+04 -2.44523e+03 -2.58063e+05 6.13089e+02 -1.43881e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55816e+04 -8.82998e+04 1.00485e+06 2.97505e+02 4.86772e+02 Constr. rmsd 2.98568e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28706999 vol min/aver 0.314! load imb.: force 13.5% pme mesh/force 1.083 Step Time 28707000 57414.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32671e+03 2.46676e+04 1.77845e+04 1.44393e+02 3.38373e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58225e+04 -2.73099e+03 -2.58431e+05 6.30584e+02 -1.44402e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53708e+04 -8.90308e+04 1.00493e+06 2.96376e+02 -6.40166e+01 Constr. rmsd 2.91971e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 28707999 vol min/aver 0.344! load imb.: force 12.8% pme mesh/force 1.089 Step Time 28708000 57416.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47891e+03 2.44220e+04 1.77775e+04 1.99129e+02 3.51337e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61335e+04 -2.25267e+03 -2.59116e+05 6.00538e+02 -1.44244e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55832e+04 -8.86607e+04 1.00492e+06 2.97513e+02 -2.15845e+02 Constr. rmsd 2.99433e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28708999 vol min/aver 0.356! load imb.: force 8.4% pme mesh/force 1.107 Step Time 28709000 57418.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39601e+03 2.41550e+04 1.78216e+04 2.01303e+02 3.55939e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59856e+04 -3.22064e+03 -2.57860e+05 6.20440e+02 -1.44341e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53302e+04 -8.90107e+04 1.00505e+06 2.96159e+02 3.53284e+01 Constr. rmsd 2.95029e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28709999 vol min/aver 0.344! load imb.: force 9.9% pme mesh/force 1.082 Step Time 28710000 57420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53046e+03 2.43892e+04 1.77330e+04 1.88268e+02 3.55187e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58189e+04 -2.37287e+03 -2.58252e+05 6.08320e+02 -1.43805e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50444e+04 -8.87606e+04 1.00476e+06 2.94629e+02 4.27830e+02 Constr. rmsd 2.96703e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28710999 vol min/aver 0.349! load imb.: force 12.5% pme mesh/force 1.082 Step Time 28711000 57422.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61738e+03 2.45141e+04 1.78668e+04 1.48830e+02 3.43069e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56619e+04 -3.04861e+03 -2.57626e+05 5.89509e+02 -1.43845e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56540e+04 -8.81910e+04 1.00497e+06 2.97892e+02 1.35296e+02 Constr. rmsd 3.00700e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28711999 vol min/aver 0.359! load imb.: force 12.0% pme mesh/force 1.107 Step Time 28712000 57424.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63081e+03 2.42814e+04 1.80001e+04 2.09397e+02 3.47711e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58852e+04 -2.32507e+03 -2.58470e+05 6.17868e+02 -1.43694e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62475e+04 -8.74460e+04 1.00492e+06 3.01069e+02 3.19021e+02 Constr. rmsd 3.05967e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28712999 vol min/aver 0.358! load imb.: force 10.8% pme mesh/force 1.117 Step Time 28713000 57426.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65843e+03 2.50139e+04 1.79239e+04 1.87338e+02 3.50312e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57364e+04 -2.92490e+03 -2.57466e+05 6.57928e+02 -1.42710e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57585e+04 -8.69514e+04 1.00494e+06 2.98452e+02 -2.13252e+02 Constr. rmsd 3.05843e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 28713999 vol min/aver 0.360! load imb.: force 10.0% pme mesh/force 1.076 Step Time 28714000 57428.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44981e+03 2.46432e+04 1.77924e+04 2.39437e+02 3.41082e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60167e+04 -2.78711e+03 -2.57913e+05 6.46784e+02 -1.43501e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61328e+04 -8.73681e+04 1.00501e+06 3.00455e+02 2.90407e+02 Constr. rmsd 3.02783e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28714999 vol min/aver 0.343! load imb.: force 9.2% pme mesh/force 1.106 Step Time 28715000 57430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36574e+03 2.43602e+04 1.78911e+04 1.66017e+02 3.41349e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57587e+04 -2.37106e+03 -2.58850e+05 6.03367e+02 -1.44663e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52071e+04 -8.94557e+04 1.00505e+06 2.95500e+02 -9.82166e+01 Constr. rmsd 2.95288e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28715999 vol min/aver 0.355! load imb.: force 8.0% pme mesh/force 1.104 Step Time 28716000 57432.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57445e+03 2.45465e+04 1.79361e+04 1.51317e+02 3.43629e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56249e+04 -2.41200e+03 -2.59160e+05 5.88698e+02 -1.44714e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42414e+04 -9.04721e+04 1.00496e+06 2.90331e+02 1.49453e+02 Constr. rmsd 2.99602e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28716999 vol min/aver 0.359! load imb.: force 10.0% pme mesh/force 1.120 Step Time 28717000 57434.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54920e+03 2.39706e+04 1.78618e+04 2.07719e+02 3.57704e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59259e+04 -2.48265e+03 -2.59060e+05 6.21613e+02 -1.44828e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49740e+04 -8.98545e+04 1.00513e+06 2.94253e+02 -1.24490e+01 Constr. rmsd 2.88592e-06 DD step 28717999 vol min/aver 0.340 load imb.: force 11.7% pme mesh/force 1.073 Step Time 28718000 57436.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40696e+03 2.45802e+04 1.77782e+04 1.66139e+02 3.33478e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53742e+04 -2.46811e+03 -2.58535e+05 6.18628e+02 -1.44744e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53760e+04 -8.93681e+04 1.00508e+06 2.96404e+02 -1.93048e+02 Constr. rmsd 3.02582e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28718999 vol min/aver 0.354! load imb.: force 11.5% pme mesh/force 1.064 Step Time 28719000 57438.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38474e+03 2.40918e+04 1.77980e+04 2.23620e+02 3.42327e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55943e+04 -2.42645e+03 -2.57913e+05 6.20533e+02 -1.44203e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54380e+04 -8.87650e+04 1.00503e+06 2.96736e+02 1.03258e+02 Constr. rmsd 2.95630e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28719999 vol min/aver 0.379! load imb.: force 9.6% pme mesh/force 1.100 Step Time 28720000 57440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42322e+03 2.43719e+04 1.78397e+04 2.20357e+02 3.47376e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55403e+04 -2.05792e+03 -2.58378e+05 6.56778e+02 -1.43910e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60103e+04 -8.78995e+04 1.00519e+06 2.99799e+02 2.41754e+02 Constr. rmsd 3.11944e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28720999 vol min/aver 0.387! load imb.: force 12.3% pme mesh/force 1.080 Step Time 28721000 57442.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48546e+03 2.42965e+04 1.78479e+04 1.72542e+02 3.39631e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59407e+04 -1.84857e+03 -2.59674e+05 6.39138e+02 -1.44744e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46865e+04 -9.00571e+04 1.00522e+06 2.92714e+02 -1.31382e+02 Constr. rmsd 2.87999e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28721999 vol min/aver 0.355! load imb.: force 9.3% pme mesh/force 1.055 Step Time 28722000 57444.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24595e+03 2.41917e+04 1.80784e+04 1.84670e+02 3.40210e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55994e+04 -2.24250e+03 -2.59527e+05 6.15937e+02 -1.45451e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56777e+04 -8.97738e+04 1.00533e+06 2.98019e+02 9.25007e+01 Constr. rmsd 2.99338e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28722999 vol min/aver 0.380! load imb.: force 12.7% pme mesh/force 1.029 Step Time 28723000 57446.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60873e+03 2.40212e+04 1.79510e+04 1.92248e+02 3.40445e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59670e+04 -1.70102e+03 -2.60046e+05 6.30188e+02 -1.44972e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48868e+04 -9.00852e+04 1.00536e+06 2.93786e+02 3.78534e+00 Constr. rmsd 3.03155e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28723999 vol min/aver 0.370! load imb.: force 13.0% pme mesh/force 1.051 Step Time 28724000 57448.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64423e+03 2.43923e+04 1.79949e+04 1.85036e+02 3.41061e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57199e+04 -2.25723e+03 -2.58321e+05 6.19301e+02 -1.43612e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57080e+04 -8.79043e+04 1.00536e+06 2.98181e+02 1.42707e+01 Constr. rmsd 2.89388e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28724999 vol min/aver 0.365! load imb.: force 11.5% pme mesh/force 1.077 Step Time 28725000 57450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54598e+03 2.46748e+04 1.79980e+04 2.00284e+02 3.45731e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58062e+04 -2.36267e+03 -2.58929e+05 6.46191e+02 -1.43963e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54875e+04 -8.84753e+04 1.00534e+06 2.97001e+02 -7.99095e+01 Constr. rmsd 3.04816e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28725999 vol min/aver 0.374! load imb.: force 9.6% pme mesh/force 1.084 Step Time 28726000 57452.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22931e+03 2.45549e+04 1.79115e+04 2.01768e+02 3.37268e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56123e+04 -2.73684e+03 -2.57908e+05 6.76773e+02 -1.44086e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53946e+04 -8.86911e+04 1.00535e+06 2.96504e+02 -9.48717e+01 Constr. rmsd 3.02032e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28726999 vol min/aver 0.364! load imb.: force 11.3% pme mesh/force 1.086 Step Time 28727000 57454.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37345e+03 2.42951e+04 1.77893e+04 1.86834e+02 3.44107e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56585e+04 -2.03410e+03 -2.59093e+05 5.98016e+02 -1.44785e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45487e+04 -9.02360e+04 1.00541e+06 2.91976e+02 2.49446e+02 Constr. rmsd 2.90515e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28727999 vol min/aver 0.370! load imb.: force 11.5% pme mesh/force 1.043 Step Time 28728000 57456.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47532e+03 2.43163e+04 1.79337e+04 1.98197e+02 3.45119e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59406e+04 -2.03761e+03 -2.59506e+05 6.29216e+02 -1.44599e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45074e+04 -9.00913e+04 1.00547e+06 2.91755e+02 4.54705e+01 Constr. rmsd 2.79543e-06 DD step 28728999 vol min/aver 0.370 load imb.: force 10.8% pme mesh/force 1.075 Step Time 28729000 57458.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41286e+03 2.46179e+04 1.78628e+04 1.82708e+02 3.48132e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58273e+04 -1.96841e+03 -2.59165e+05 5.57309e+02 -1.44191e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53851e+04 -8.88057e+04 1.00556e+06 2.96453e+02 2.41902e+02 Constr. rmsd 2.86175e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28729999 vol min/aver 0.363! load imb.: force 12.2% pme mesh/force 1.101 Step Time 28730000 57460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36857e+03 2.42063e+04 1.79296e+04 1.79093e+02 3.42110e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57706e+04 -2.19598e+03 -2.58943e+05 6.14358e+02 -1.44650e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58845e+04 -8.87653e+04 1.00551e+06 2.99126e+02 2.19898e+02 Constr. rmsd 3.03902e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28730999 vol min/aver 0.328! load imb.: force 8.0% pme mesh/force 1.095 Step Time 28731000 57462.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50909e+03 2.45430e+04 1.80169e+04 2.03188e+02 3.33405e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56258e+04 -1.92664e+03 -2.59168e+05 6.38009e+02 -1.44225e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48394e+04 -8.93855e+04 1.00555e+06 2.93532e+02 -2.07269e+01 Constr. rmsd 3.02036e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28731999 vol min/aver 0.345! load imb.: force 8.6% pme mesh/force 1.057 Step Time 28732000 57464.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52827e+03 2.41203e+04 1.81462e+04 1.71407e+02 3.48535e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57714e+04 -1.99926e+03 -2.59332e+05 5.82627e+02 -1.44526e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51350e+04 -8.93905e+04 1.00562e+06 2.95114e+02 3.35012e+02 Constr. rmsd 2.90390e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 28732999 vol min/aver 0.342! load imb.: force 13.5% pme mesh/force 1.085 Step Time 28733000 57466.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55666e+03 2.38998e+04 1.79378e+04 1.88229e+02 3.47789e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58280e+04 -1.94505e+03 -2.59923e+05 6.10152e+02 -1.45369e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46733e+04 -9.06958e+04 1.00561e+06 2.92643e+02 -1.49498e+02 Constr. rmsd 2.94606e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 28733999 vol min/aver 0.347! load imb.: force 10.6% pme mesh/force 1.100 Step Time 28734000 57468.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65497e+03 2.43648e+04 1.79140e+04 1.63869e+02 3.41711e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57461e+04 -2.12478e+03 -2.59487e+05 6.24432e+02 -1.44727e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52563e+04 -8.94706e+04 1.00559e+06 2.95763e+02 -4.70121e+02 Constr. rmsd 3.07458e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 28734999 vol min/aver 0.326! load imb.: force 11.5% pme mesh/force 1.084 Step Time 28735000 57470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46281e+03 2.45914e+04 1.77981e+04 1.95446e+02 3.41672e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57132e+04 -2.27349e+03 -2.58858e+05 5.80866e+02 -1.44372e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45667e+04 -8.98058e+04 1.00554e+06 2.92073e+02 -4.63117e+02 Constr. rmsd 2.87901e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 28735999 vol min/aver 0.327! load imb.: force 12.9% pme mesh/force 1.093 Step Time 28736000 57472.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49576e+03 2.43186e+04 1.80649e+04 2.05230e+02 3.41911e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54319e+04 -2.66810e+03 -2.57878e+05 5.77823e+02 -1.44032e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53709e+04 -8.86615e+04 1.00570e+06 2.96377e+02 1.40562e+02 Constr. rmsd 3.02257e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28736999 vol min/aver 0.330! load imb.: force 12.4% pme mesh/force 1.094 Step Time 28737000 57474.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32695e+03 2.43438e+04 1.79031e+04 1.84199e+02 3.43552e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56694e+04 -1.57620e+03 -2.59782e+05 6.17223e+02 -1.44878e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54302e+04 -8.94475e+04 1.00571e+06 2.96694e+02 4.33521e+02 Constr. rmsd 2.88868e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28737999 vol min/aver 0.344! load imb.: force 11.9% pme mesh/force 1.101 Step Time 28738000 57476.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44419e+03 2.42413e+04 1.76562e+04 1.68959e+02 3.33148e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54139e+04 -2.70070e+03 -2.58335e+05 5.56985e+02 -1.45222e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47822e+04 -9.04399e+04 1.00571e+06 2.93226e+02 -1.90471e+02 Constr. rmsd 3.00616e-06 DD step 28738999 vol min/aver 0.335 load imb.: force 9.1% pme mesh/force 1.116 Step Time 28739000 57478.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41011e+03 2.40079e+04 1.78738e+04 1.73385e+02 3.25950e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56343e+04 -2.26206e+03 -2.58379e+05 6.37947e+02 -1.44644e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53099e+04 -8.93338e+04 1.00577e+06 2.96051e+02 -5.65983e+02 Constr. rmsd 2.90023e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28739999 vol min/aver 0.333! load imb.: force 11.9% pme mesh/force 1.094 Step Time 28740000 57480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71188e+03 2.40628e+04 1.78285e+04 1.72616e+02 3.35580e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57075e+04 -1.37382e+03 -2.58987e+05 6.23044e+02 -1.43899e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57007e+04 -8.81980e+04 1.00568e+06 2.98142e+02 1.57568e+02 Constr. rmsd 3.08259e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 28740999 vol min/aver 0.348! load imb.: force 8.7% pme mesh/force 1.073 Step Time 28741000 57482.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52442e+03 2.41587e+04 1.78692e+04 1.70627e+02 3.47078e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59414e+04 -2.64079e+03 -2.58470e+05 6.02309e+02 -1.44374e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47014e+04 -8.96723e+04 1.00572e+06 2.92793e+02 2.75950e+02 Constr. rmsd 3.02362e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28741999 vol min/aver 0.366! load imb.: force 11.8% pme mesh/force 1.065 Step Time 28742000 57484.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42483e+03 2.38338e+04 1.79564e+04 1.99585e+02 3.48740e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55913e+04 -2.75382e+03 -2.58143e+05 5.67396e+02 -1.44836e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62221e+04 -8.86141e+04 1.00576e+06 3.00933e+02 -2.22803e+01 Constr. rmsd 3.15599e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28742999 vol min/aver 0.373! load imb.: force 11.7% pme mesh/force 1.078 Step Time 28743000 57486.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60967e+03 2.43521e+04 1.80325e+04 1.98930e+02 3.44557e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56550e+04 -2.87574e+03 -2.58000e+05 6.20614e+02 -1.43962e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54124e+04 -8.85494e+04 1.00587e+06 2.96599e+02 1.32167e+02 Constr. rmsd 3.19610e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 28743999 vol min/aver 0.368! load imb.: force 12.1% pme mesh/force 1.095 Step Time 28744000 57488.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71707e+03 2.45119e+04 1.80017e+04 1.61766e+02 3.31106e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56173e+04 -2.77651e+03 -2.57512e+05 6.20998e+02 -1.43347e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52530e+04 -8.80941e+04 1.00580e+06 2.95746e+02 -7.07788e+02 Constr. rmsd 3.04764e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28744999 vol min/aver 0.382! load imb.: force 9.5% pme mesh/force 1.070 Step Time 28745000 57490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38895e+03 2.42990e+04 1.79969e+04 2.03462e+02 3.35884e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56322e+04 -2.52912e+03 -2.58441e+05 6.13901e+02 -1.44477e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50484e+04 -8.94285e+04 1.00603e+06 2.94651e+02 -2.88827e+02 Constr. rmsd 2.93997e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28745999 vol min/aver 0.377! load imb.: force 10.4% pme mesh/force 1.061 Step Time 28746000 57492.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43613e+03 2.40856e+04 1.79438e+04 1.72054e+02 3.36368e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56819e+04 -2.47978e+03 -2.58341e+05 6.17296e+02 -1.44520e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52633e+04 -8.92566e+04 1.00610e+06 2.95801e+02 3.22555e+02 Constr. rmsd 3.07522e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28746999 vol min/aver 0.352! load imb.: force 13.1% pme mesh/force 1.096 Step Time 28747000 57494.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68894e+03 2.41612e+04 1.80660e+04 2.09716e+02 3.44876e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55792e+04 -2.25650e+03 -2.58486e+05 5.99287e+02 -1.43989e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53420e+04 -8.86474e+04 1.00603e+06 2.96222e+02 -4.26648e+01 Constr. rmsd 3.14345e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28747999 vol min/aver 0.365! load imb.: force 11.3% pme mesh/force 1.081 Step Time 28748000 57496.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48859e+03 2.45491e+04 1.81920e+04 2.14145e+02 3.51655e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55327e+04 -2.54338e+03 -2.58357e+05 5.95483e+02 -1.43812e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51978e+04 -8.86137e+04 1.00624e+06 2.95450e+02 6.08490e+01 Constr. rmsd 2.87439e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28748999 vol min/aver 0.355! load imb.: force 10.3% pme mesh/force 1.058 Step Time 28749000 57498.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58316e+03 2.45468e+04 1.79905e+04 1.79839e+02 3.47035e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55990e+04 -2.05225e+03 -2.58818e+05 6.64221e+02 -1.43836e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56300e+04 -8.82061e+04 1.00633e+06 2.97764e+02 3.13693e+02 Constr. rmsd 2.91411e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28749999 vol min/aver 0.359! load imb.: force 9.5% pme mesh/force 1.109 Step Time 28750000 57500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42751e+03 2.45214e+04 1.78962e+04 1.74838e+02 3.47331e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57210e+04 -2.49039e+03 -2.58967e+05 5.90420e+02 -1.44653e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48728e+04 -8.97803e+04 1.00635e+06 2.93711e+02 -3.93009e+02 Constr. rmsd 3.04364e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28750999 vol min/aver 0.363! load imb.: force 10.2% pme mesh/force 1.098 Step Time 28751000 57502.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32976e+03 2.41645e+04 1.81384e+04 2.29798e+02 3.46664e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56530e+04 -2.14808e+03 -2.59082e+05 5.96661e+02 -1.44651e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54905e+04 -8.91607e+04 1.00644e+06 2.97017e+02 -2.72976e+01 Constr. rmsd 3.09960e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28751999 vol min/aver 0.367! load imb.: force 12.6% pme mesh/force 1.120 Step Time 28752000 57504.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38075e+03 2.39422e+04 1.80837e+04 1.60758e+02 3.52237e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56637e+04 -2.13227e+03 -2.59306e+05 6.55199e+02 -1.45030e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47098e+04 -9.03197e+04 1.00635e+06 2.92838e+02 -9.84585e+01 Constr. rmsd 2.95677e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28752999 vol min/aver 0.375! load imb.: force 10.9% pme mesh/force 1.135 Step Time 28753000 57506.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51852e+03 2.37797e+04 1.80520e+04 1.97732e+02 3.48577e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55973e+04 -2.47039e+03 -2.58905e+05 5.87348e+02 -1.45157e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46629e+04 -9.04936e+04 1.00647e+06 2.92587e+02 -5.25009e+02 Constr. rmsd 3.17496e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28753999 vol min/aver 0.363! load imb.: force 8.7% pme mesh/force 1.107 Step Time 28754000 57508.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48038e+03 2.37564e+04 1.80719e+04 2.23928e+02 3.55912e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57098e+04 -2.15366e+03 -2.59109e+05 5.73670e+02 -1.44888e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49605e+04 -8.99274e+04 1.00633e+06 2.94180e+02 1.12613e+01 Constr. rmsd 2.87764e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28754999 vol min/aver 0.345! load imb.: force 9.8% pme mesh/force 1.111 Step Time 28755000 57510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60632e+03 2.42977e+04 1.81421e+04 1.99279e+02 3.50181e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56660e+04 -2.25962e+03 -2.58932e+05 6.00719e+02 -1.44178e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46452e+04 -8.95327e+04 1.00645e+06 2.92493e+02 -4.90074e+01 Constr. rmsd 2.96745e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28755999 vol min/aver 0.373! load imb.: force 10.9% pme mesh/force 1.112 Step Time 28756000 57512.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31897e+03 2.42009e+04 1.79354e+04 2.09230e+02 3.40802e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57452e+04 -2.19164e+03 -2.58509e+05 6.40389e+02 -1.44242e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46767e+04 -8.95655e+04 1.00664e+06 2.92661e+02 1.40864e+02 Constr. rmsd 2.91326e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28756999 vol min/aver 0.378! load imb.: force 8.6% pme mesh/force 1.090 Step Time 28757000 57514.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51296e+03 2.43822e+04 1.79308e+04 2.06707e+02 3.39703e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58111e+04 -1.98726e+03 -2.59557e+05 5.84889e+02 -1.44718e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59732e+04 -8.87449e+04 1.00667e+06 2.99601e+02 2.35924e+02 Constr. rmsd 3.02635e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28757999 vol min/aver 0.367! load imb.: force 7.8% pme mesh/force 1.094 Step Time 28758000 57516.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56194e+03 2.40018e+04 1.79127e+04 1.95232e+02 3.46320e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58104e+04 -2.16827e+03 -2.58815e+05 5.69027e+02 -1.44469e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51571e+04 -8.93121e+04 1.00658e+06 2.95232e+02 3.75466e+00 Constr. rmsd 2.89283e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28758999 vol min/aver 0.363! load imb.: force 9.1% pme mesh/force 1.054 Step Time 28759000 57518.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45588e+03 2.42496e+04 1.80507e+04 1.80851e+02 3.38117e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57583e+04 -1.87796e+03 -2.59474e+05 6.20254e+02 -1.44655e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44434e+04 -9.02113e+04 1.00676e+06 2.91413e+02 3.98040e+02 Constr. rmsd 2.89172e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28759999 vol min/aver 0.347! load imb.: force 8.1% pme mesh/force 1.065 Step Time 28760000 57520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43125e+03 2.41664e+04 1.80301e+04 1.81414e+02 3.40676e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56101e+04 -2.20261e+03 -2.59538e+05 6.22205e+02 -1.45292e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48453e+04 -9.04470e+04 1.00678e+06 2.93564e+02 -1.40100e+02 Constr. rmsd 2.99234e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28760999 vol min/aver 0.334! load imb.: force 18.0% pme mesh/force 1.035 Step Time 28761000 57522.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55304e+03 2.40922e+04 1.81123e+04 1.87967e+02 3.39348e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56872e+04 -2.42016e+03 -2.59110e+05 6.11823e+02 -1.44892e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45177e+04 -9.03742e+04 1.00680e+06 2.91810e+02 4.14084e+01 Constr. rmsd 2.89974e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 28761999 vol min/aver 0.356! load imb.: force 10.9% pme mesh/force 1.087 Step Time 28762000 57524.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48480e+03 2.41376e+04 1.80173e+04 1.65663e+02 3.43221e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57425e+04 -3.01571e+03 -2.58072e+05 5.92891e+02 -1.44515e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45812e+04 -8.99340e+04 1.00672e+06 2.92150e+02 -3.03720e+02 Constr. rmsd 2.98133e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 28762999 vol min/aver 0.362! load imb.: force 8.3% pme mesh/force 1.094 Step Time 28763000 57526.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38471e+03 2.40440e+04 1.80967e+04 1.99733e+02 3.53496e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58633e+04 -2.32759e+03 -2.59061e+05 5.99330e+02 -1.44666e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50659e+04 -8.96004e+04 1.00675e+06 2.94744e+02 9.27118e+01 Constr. rmsd 2.99594e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28763999 vol min/aver 0.377! load imb.: force 9.0% pme mesh/force 1.091 Step Time 28764000 57528.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55286e+03 2.39492e+04 1.80254e+04 1.66954e+02 3.36677e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59129e+04 -2.57599e+03 -2.59037e+05 5.90142e+02 -1.45049e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52760e+04 -8.97732e+04 1.00686e+06 2.95869e+02 -4.80047e+02 Constr. rmsd 2.92432e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28764999 vol min/aver 0.366! load imb.: force 10.6% pme mesh/force 1.077 Step Time 28765000 57530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39133e+03 2.41706e+04 1.80328e+04 1.53793e+02 3.51968e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60541e+04 -2.81576e+03 -2.58786e+05 5.81559e+02 -1.44697e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49247e+04 -8.97728e+04 1.00684e+06 2.93988e+02 2.05137e+02 Constr. rmsd 3.18203e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28765999 vol min/aver 0.362! load imb.: force 18.0% pme mesh/force 1.021 Step Time 28766000 57532.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48840e+03 2.45266e+04 1.80394e+04 1.69827e+02 3.49381e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58523e+04 -2.05821e+03 -2.59119e+05 6.18237e+02 -1.43988e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54026e+04 -8.85857e+04 1.00661e+06 2.96546e+02 -2.66428e+02 Constr. rmsd 3.02988e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28766999 vol min/aver 0.364! load imb.: force 9.0% pme mesh/force 1.097 Step Time 28767000 57534.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48208e+03 2.42981e+04 1.82011e+04 1.92180e+02 3.49137e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59050e+04 -2.46103e+03 -2.58672e+05 6.18816e+02 -1.43945e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53813e+04 -8.85633e+04 1.00674e+06 2.96432e+02 2.03376e+02 Constr. rmsd 3.06209e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28767999 vol min/aver 0.377! load imb.: force 8.4% pme mesh/force 1.077 Step Time 28768000 57536.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40287e+03 2.46121e+04 1.80038e+04 1.98473e+02 3.49211e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57864e+04 -2.48657e+03 -2.58561e+05 6.02500e+02 -1.43950e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54064e+04 -8.85434e+04 1.00680e+06 2.96567e+02 4.14040e+02 Constr. rmsd 3.07761e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28768999 vol min/aver 0.367! load imb.: force 8.8% pme mesh/force 1.104 Step Time 28769000 57538.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49799e+03 2.44968e+04 1.81162e+04 2.00201e+02 3.41987e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58834e+04 -2.30199e+03 -2.58933e+05 5.90949e+02 -1.44029e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53397e+04 -8.86894e+04 1.00693e+06 2.96210e+02 6.07520e+01 Constr. rmsd 3.05050e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28769999 vol min/aver 0.364! load imb.: force 10.4% pme mesh/force 1.102 Step Time 28770000 57540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40445e+03 2.46033e+04 1.80480e+04 1.96536e+02 3.41625e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58592e+04 -2.79625e+03 -2.57589e+05 6.18766e+02 -1.43238e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60881e+04 -8.71503e+04 1.00697e+06 3.00216e+02 6.54074e+02 Constr. rmsd 3.15065e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28770999 vol min/aver 0.348! load imb.: force 9.2% pme mesh/force 1.090 Step Time 28771000 57542.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37157e+03 2.41516e+04 1.80400e+04 1.98490e+02 3.38401e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57969e+04 -2.70916e+03 -2.58300e+05 6.01478e+02 -1.44465e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52375e+04 -8.92274e+04 1.00707e+06 2.95663e+02 -1.49881e+02 Constr. rmsd 3.04865e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28771999 vol min/aver 0.355! load imb.: force 12.0% pme mesh/force 1.111 Step Time 28772000 57544.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43838e+03 2.45117e+04 1.80467e+04 1.82266e+02 3.46759e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56966e+04 -2.48300e+03 -2.58164e+05 6.08034e+02 -1.43695e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47149e+04 -8.89804e+04 1.00708e+06 2.92866e+02 -4.17214e+02 Constr. rmsd 3.01069e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28772999 vol min/aver 0.340! load imb.: force 9.3% pme mesh/force 1.119 Step Time 28773000 57546.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64100e+03 2.46437e+04 1.80508e+04 1.38355e+02 3.49102e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57300e+04 -2.65415e+03 -2.58174e+05 5.93488e+02 -1.43540e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60451e+04 -8.74951e+04 1.00715e+06 2.99986e+02 1.42390e+01 Constr. rmsd 3.06956e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28773999 vol min/aver 0.345! load imb.: force 9.2% pme mesh/force 1.117 Step Time 28774000 57548.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54052e+03 2.44462e+04 1.80943e+04 1.80809e+02 3.50468e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58890e+04 -2.77404e+03 -2.58035e+05 5.93308e+02 -1.43560e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.65244e+04 -8.70359e+04 1.00729e+06 3.02551e+02 1.41008e+02 Constr. rmsd 3.05527e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28774999 vol min/aver 0.343! load imb.: force 8.5% pme mesh/force 1.120 Step Time 28775000 57550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50230e+03 2.45185e+04 1.79266e+04 1.70104e+02 3.41816e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59317e+04 -2.37357e+03 -2.58507e+05 6.31407e+02 -1.43782e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55603e+04 -8.82217e+04 1.00718e+06 2.97390e+02 -9.71152e+01 Constr. rmsd 3.10854e-06 DD step 28775999 vol min/aver 0.354 load imb.: force 9.3% pme mesh/force 1.071 Step Time 28776000 57552.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40533e+03 2.47899e+04 1.79496e+04 1.92840e+02 3.36897e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59831e+04 -2.64094e+03 -2.58678e+05 5.86432e+02 -1.44042e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56831e+04 -8.83592e+04 1.00733e+06 2.98048e+02 -1.02200e+02 Constr. rmsd 2.98918e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28776999 vol min/aver 0.353! load imb.: force 13.1% pme mesh/force 1.106 Step Time 28777000 57554.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47944e+03 2.45983e+04 1.81616e+04 1.77696e+02 3.38553e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59557e+04 -2.03789e+03 -2.59417e+05 6.34890e+02 -1.44062e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59332e+04 -8.81289e+04 1.00713e+06 2.99387e+02 1.36498e+01 Constr. rmsd 3.01327e-06 DD step 28777999 vol min/aver 0.356 load imb.: force 10.0% pme mesh/force 1.108 Step Time 28778000 57556.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44333e+03 2.42934e+04 1.81402e+04 1.85975e+02 3.48695e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59398e+04 -1.98765e+03 -2.59553e+05 6.10570e+02 -1.44440e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62030e+04 -8.82370e+04 1.00718e+06 3.00831e+02 -2.27155e+02 Constr. rmsd 2.99669e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28778999 vol min/aver 0.362! load imb.: force 9.9% pme mesh/force 1.096 Step Time 28779000 57558.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47837e+03 2.44012e+04 1.81567e+04 1.88986e+02 3.38477e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56329e+04 -2.73531e+03 -2.58192e+05 6.09745e+02 -1.44074e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.65250e+04 -8.75493e+04 1.00719e+06 3.02554e+02 -6.16152e+02 Constr. rmsd 3.01939e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28779999 vol min/aver 0.359! load imb.: force 9.4% pme mesh/force 1.128 Step Time 28780000 57560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57771e+03 2.47431e+04 1.79252e+04 2.31287e+02 3.38694e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57501e+04 -2.03973e+03 -2.58738e+05 5.95911e+02 -1.43568e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52302e+04 -8.83374e+04 1.00732e+06 2.95624e+02 4.75748e+02 Constr. rmsd 3.00167e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28780999 vol min/aver 0.355! load imb.: force 13.7% pme mesh/force 1.076 Step Time 28781000 57562.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57274e+03 2.47658e+04 1.82358e+04 2.09883e+02 3.53446e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57140e+04 -2.47105e+03 -2.58028e+05 6.40428e+02 -1.42826e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57164e+04 -8.71099e+04 1.00743e+06 2.98226e+02 4.04095e+01 Constr. rmsd 2.89680e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28781999 vol min/aver 0.372! load imb.: force 10.6% pme mesh/force 1.077 Step Time 28782000 57564.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.74180e+03 2.43011e+04 1.80679e+04 1.86177e+02 3.49651e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58553e+04 -2.05112e+03 -2.59173e+05 6.41313e+02 -1.43934e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63005e+04 -8.76333e+04 1.00736e+06 3.01353e+02 -1.77237e+02 Constr. rmsd 2.99768e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28782999 vol min/aver 0.369! load imb.: force 8.9% pme mesh/force 1.134 Step Time 28783000 57566.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50281e+03 2.44939e+04 1.79220e+04 1.83366e+02 3.62041e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61222e+04 -1.76280e+03 -2.59071e+05 5.96140e+02 -1.43393e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55228e+04 -8.78702e+04 1.00737e+06 2.97190e+02 5.08256e+01 Constr. rmsd 3.09117e-06 DD step 28783999 vol min/aver 0.369 load imb.: force 11.9% pme mesh/force 1.080 Step Time 28784000 57568.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58071e+03 2.40722e+04 1.79705e+04 1.60772e+02 3.50908e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60037e+04 -2.45492e+03 -2.58901e+05 6.22594e+02 -1.44437e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54247e+04 -8.90118e+04 1.00744e+06 2.96665e+02 1.50104e+02 Constr. rmsd 2.96164e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28784999 vol min/aver 0.354! load imb.: force 11.5% pme mesh/force 1.091 Step Time 28785000 57570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62363e+03 2.43196e+04 1.79786e+04 1.66333e+02 3.29439e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56617e+04 -1.83951e+03 -2.59159e+05 6.66405e+02 -1.44287e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60190e+04 -8.82684e+04 1.00756e+06 2.99846e+02 -3.63419e+02 Constr. rmsd 3.08834e-06 DD step 28785999 vol min/aver 0.375 load imb.: force 9.1% pme mesh/force 1.126 Step Time 28786000 57572.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57572e+03 2.45413e+04 1.79826e+04 1.90662e+02 3.48349e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59496e+04 -2.34696e+03 -2.58757e+05 6.36718e+02 -1.43744e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52723e+04 -8.84715e+04 1.00766e+06 2.95849e+02 3.90801e+01 Constr. rmsd 2.99345e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28786999 vol min/aver 0.375! load imb.: force 10.1% pme mesh/force 1.038 Step Time 28787000 57574.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33225e+03 2.41530e+04 1.79132e+04 2.21971e+02 3.40933e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60661e+04 -2.55153e+03 -2.58630e+05 6.54114e+02 -1.44431e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49526e+04 -8.94785e+04 1.00765e+06 2.94138e+02 1.87946e+01 Constr. rmsd 2.89319e-06 DD step 28787999 vol min/aver 0.341 load imb.: force 12.7% pme mesh/force 1.059 Step Time 28788000 57576.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41546e+03 2.39875e+04 1.80046e+04 1.76839e+02 3.47480e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58219e+04 -1.99950e+03 -2.59688e+05 6.05937e+02 -1.45200e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50703e+04 -9.01297e+04 1.00759e+06 2.94768e+02 -1.71093e+01 Constr. rmsd 2.97619e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 28788999 vol min/aver 0.316! load imb.: force 13.0% pme mesh/force 1.093 Step Time 28789000 57578.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49054e+03 2.41262e+04 1.79758e+04 2.19312e+02 3.41973e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59325e+04 -1.55360e+03 -2.59614e+05 6.47657e+02 -1.44356e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49247e+04 -8.94308e+04 1.00762e+06 2.93989e+02 1.63227e+02 Constr. rmsd 2.99749e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28789999 vol min/aver 0.338! load imb.: force 11.4% pme mesh/force 1.036 Step Time 28790000 57580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41691e+03 2.42699e+04 1.81029e+04 1.74022e+02 3.57877e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57975e+04 -2.40040e+03 -2.58952e+05 6.07518e+02 -1.44405e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51049e+04 -8.93000e+04 1.00756e+06 2.94953e+02 -8.31410e+01 Constr. rmsd 2.99437e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 28790999 vol min/aver 0.314! load imb.: force 9.4% pme mesh/force 1.049 Step Time 28791000 57582.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60651e+03 2.44669e+04 1.81521e+04 1.96404e+02 3.39709e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60591e+04 -2.73837e+03 -2.58351e+05 6.17019e+02 -1.43594e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50691e+04 -8.85246e+04 1.00777e+06 2.94761e+02 -2.30982e+02 Constr. rmsd 2.90999e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28791999 vol min/aver 0.335! load imb.: force 8.8% pme mesh/force 1.094 Step Time 28792000 57584.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60835e+03 2.41429e+04 1.80784e+04 1.94523e+02 3.44822e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59951e+04 -2.24826e+03 -2.58756e+05 5.86712e+02 -1.43950e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64189e+04 -8.75313e+04 1.00786e+06 3.01987e+02 3.93968e+02 Constr. rmsd 3.03317e-06 DD step 28792999 vol min/aver 0.317 load imb.: force 11.5% pme mesh/force 1.095 Step Time 28793000 57586.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50032e+03 2.45439e+04 1.79935e+04 1.80442e+02 3.34004e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58004e+04 -1.70532e+03 -2.58818e+05 6.03440e+02 -1.43561e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51224e+04 -8.84389e+04 1.00786e+06 2.95047e+02 -9.72772e+01 Constr. rmsd 3.03203e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28793999 vol min/aver 0.334! load imb.: force 11.9% pme mesh/force 1.065 Step Time 28794000 57588.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54336e+03 2.42579e+04 1.80087e+04 2.15538e+02 3.41341e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58087e+04 -2.31761e+03 -2.58499e+05 6.00420e+02 -1.43969e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53487e+04 -8.86199e+04 1.00788e+06 2.96258e+02 -1.67136e+01 Constr. rmsd 3.00510e-06 DD step 28794999 vol min/aver 0.337 load imb.: force 10.7% pme mesh/force 1.049 Step Time 28795000 57590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56461e+03 2.43604e+04 1.80721e+04 1.70150e+02 3.40077e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59113e+04 -2.44989e+03 -2.58282e+05 6.35517e+02 -1.43617e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57377e+04 -8.78791e+04 1.00791e+06 2.98340e+02 -1.39506e+02 Constr. rmsd 3.05468e-06 DD step 28795999 vol min/aver 0.355 load imb.: force 13.2% pme mesh/force 1.121 Step Time 28796000 57592.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60922e+03 2.41173e+04 1.81764e+04 1.57475e+02 3.54800e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61098e+04 -2.26283e+03 -2.58847e+05 6.12562e+02 -1.43779e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55917e+04 -8.81877e+04 1.00783e+06 2.97559e+02 -2.79581e+01 Constr. rmsd 2.98762e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28796999 vol min/aver 0.358! load imb.: force 12.2% pme mesh/force 1.068 Step Time 28797000 57594.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48788e+03 2.41689e+04 1.78566e+04 1.62120e+02 3.48688e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60229e+04 -2.98510e+03 -2.57556e+05 6.66931e+02 -1.43689e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57034e+04 -8.79853e+04 1.00784e+06 2.98157e+02 4.00602e+01 Constr. rmsd 3.10501e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28797999 vol min/aver 0.364! load imb.: force 11.9% pme mesh/force 1.076 Step Time 28798000 57596.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51971e+03 2.45020e+04 1.79062e+04 1.98641e+02 3.40808e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58477e+04 -2.44972e+03 -2.58117e+05 6.05395e+02 -1.43579e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52841e+04 -8.82946e+04 1.00798e+06 2.95912e+02 2.56736e+02 Constr. rmsd 3.15980e-06 DD step 28798999 vol min/aver 0.354 load imb.: force 7.9% pme mesh/force 1.077 Step Time 28799000 57598.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58913e+03 2.44017e+04 1.79943e+04 2.17912e+02 3.39661e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57959e+04 -2.03621e+03 -2.59614e+05 6.27019e+02 -1.44628e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52869e+04 -8.93408e+04 1.00797e+06 2.95927e+02 -3.26940e+01 Constr. rmsd 3.15258e-06 DD step 28799999 vol min/aver 0.347 load imb.: force 11.0% pme mesh/force 1.079 Step Time 28800000 57600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41938e+03 2.45970e+04 1.79384e+04 2.34208e+02 3.40921e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57838e+04 -2.75099e+03 -2.58755e+05 6.61761e+02 -1.44463e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50391e+04 -8.94235e+04 1.00792e+06 2.94601e+02 -3.30522e+02 Constr. rmsd 3.01187e-06 DD step 28800999 vol min/aver 0.344 load imb.: force 12.6% pme mesh/force 1.071 Step Time 28801000 57602.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44736e+03 2.41959e+04 1.79274e+04 2.02096e+02 3.42037e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59058e+04 -2.10788e+03 -2.59203e+05 6.36651e+02 -1.44575e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59553e+04 -8.86201e+04 1.00789e+06 2.99505e+02 3.13091e+02 Constr. rmsd 2.98436e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28801999 vol min/aver 0.357! load imb.: force 12.5% pme mesh/force 1.031 Step Time 28802000 57604.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44991e+03 2.42808e+04 1.79061e+04 1.67331e+02 3.40369e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59776e+04 -1.88108e+03 -2.59330e+05 5.82251e+02 -1.44444e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51410e+04 -8.93025e+04 1.00793e+06 2.95147e+02 -8.13153e+01 Constr. rmsd 2.88118e-06 DD step 28802999 vol min/aver 0.367 load imb.: force 9.9% pme mesh/force 1.057 Step Time 28803000 57606.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46216e+03 2.44049e+04 1.80058e+04 1.90546e+02 3.47067e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58655e+04 -1.15352e+03 -2.59839e+05 6.00975e+02 -1.43992e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57573e+04 -8.82347e+04 1.00803e+06 2.98445e+02 7.56992e+02 Constr. rmsd 3.21517e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28803999 vol min/aver 0.340! load imb.: force 8.6% pme mesh/force 1.107 Step Time 28804000 57608.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50470e+03 2.42155e+04 1.79594e+04 1.77692e+02 3.36283e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58211e+04 -2.66940e+03 -2.57851e+05 5.90205e+02 -1.43889e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56308e+04 -8.82581e+04 1.00809e+06 2.97768e+02 -2.53187e+02 Constr. rmsd 3.13237e-06 DD step 28804999 vol min/aver 0.348 load imb.: force 9.0% pme mesh/force 1.097 Step Time 28805000 57610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41739e+03 2.43422e+04 1.79484e+04 1.77575e+02 3.41862e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60072e+04 -2.54621e+03 -2.58364e+05 6.29015e+02 -1.43970e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52628e+04 -8.87067e+04 1.00809e+06 2.95798e+02 8.49002e+01 Constr. rmsd 3.07570e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28805999 vol min/aver 0.341! load imb.: force 12.6% pme mesh/force 1.095 Step Time 28806000 57612.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43466e+03 2.43473e+04 1.79114e+04 1.99336e+02 3.43998e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59725e+04 -2.33199e+03 -2.58240e+05 6.52552e+02 -1.43615e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54654e+04 -8.81492e+04 1.00815e+06 2.96882e+02 8.64982e+01 Constr. rmsd 3.01808e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28806999 vol min/aver 0.320! load imb.: force 8.8% pme mesh/force 1.093 Step Time 28807000 57614.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53852e+03 2.45237e+04 1.80112e+04 2.01984e+02 3.53825e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59757e+04 -1.89712e+03 -2.58187e+05 6.19747e+02 -1.42675e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55082e+04 -8.71663e+04 1.00828e+06 2.97112e+02 3.67167e+02 Constr. rmsd 2.85880e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28807999 vol min/aver 0.329! load imb.: force 11.6% pme mesh/force 1.040 Step Time 28808000 57616.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48476e+03 2.44186e+04 1.79936e+04 2.14362e+02 3.30803e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60073e+04 -1.55325e+03 -2.59410e+05 5.80060e+02 -1.43956e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60889e+04 -8.78671e+04 1.00836e+06 3.00220e+02 -6.04934e+01 Constr. rmsd 3.18530e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28808999 vol min/aver 0.334! load imb.: force 9.5% pme mesh/force 1.078 Step Time 28809000 57618.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46676e+03 2.47591e+04 1.80235e+04 1.76077e+02 3.40148e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58191e+04 -2.67204e+03 -2.57724e+05 6.18746e+02 -1.43131e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64431e+04 -8.66884e+04 1.00863e+06 3.02116e+02 -2.39265e+01 Constr. rmsd 3.07971e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28809999 vol min/aver 0.326! load imb.: force 13.4% pme mesh/force 1.079 Step Time 28810000 57620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50216e+03 2.42845e+04 1.81600e+04 1.87647e+02 3.46136e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60327e+04 -2.08113e+03 -2.58944e+05 6.00284e+02 -1.43796e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60889e+04 -8.77075e+04 1.00868e+06 3.00220e+02 2.69097e+02 Constr. rmsd 3.06408e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28810999 vol min/aver 0.335! load imb.: force 8.8% pme mesh/force 1.065 Step Time 28811000 57622.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58709e+03 2.45379e+04 1.80637e+04 1.79043e+02 3.49228e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60081e+04 -2.45883e+03 -2.58685e+05 6.08767e+02 -1.43667e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53547e+04 -8.83125e+04 1.00869e+06 2.96290e+02 -4.34515e+02 Constr. rmsd 2.96454e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28811999 vol min/aver 0.344! load imb.: force 9.5% pme mesh/force 1.067 Step Time 28812000 57624.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61002e+03 2.41649e+04 1.81856e+04 1.94196e+02 3.41492e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55503e+04 -2.83481e+03 -2.58471e+05 6.16213e+02 -1.44570e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55883e+04 -8.89818e+04 1.00876e+06 2.97541e+02 -2.42353e+02 Constr. rmsd 2.93610e-06 DD step 28812999 vol min/aver 0.352 load imb.: force 10.9% pme mesh/force 1.054 Step Time 28813000 57626.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59796e+03 2.42483e+04 1.79449e+04 2.19172e+02 3.51368e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60513e+04 -2.04721e+03 -2.59479e+05 6.70577e+02 -1.44280e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58646e+04 -8.84159e+04 1.00883e+06 2.99019e+02 5.17904e+02 Constr. rmsd 3.04328e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28813999 vol min/aver 0.374! load imb.: force 10.2% pme mesh/force 1.068 Step Time 28814000 57628.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41792e+03 2.41538e+04 1.80168e+04 2.13962e+02 3.42845e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59436e+04 -1.84418e+03 -2.60213e+05 6.38557e+02 -1.45244e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57904e+04 -8.94541e+04 1.00894e+06 2.98622e+02 3.10491e+02 Constr. rmsd 2.99837e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28814999 vol min/aver 0.359! load imb.: force 12.4% pme mesh/force 1.070 Step Time 28815000 57630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35750e+03 2.41771e+04 1.80062e+04 2.03647e+02 3.44042e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62089e+04 -1.64156e+03 -2.60361e+05 6.26635e+02 -1.44982e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48470e+04 -9.01354e+04 1.00887e+06 2.93573e+02 4.08740e+02 Constr. rmsd 2.96993e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28815999 vol min/aver 0.365! load imb.: force 8.9% pme mesh/force 1.087 Step Time 28816000 57632.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47283e+03 2.41834e+04 1.79560e+04 2.07721e+02 3.42916e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58917e+04 -2.39688e+03 -2.58788e+05 6.22670e+02 -1.44421e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50999e+04 -8.93212e+04 1.00881e+06 2.94926e+02 4.57804e+00 Constr. rmsd 3.02603e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28816999 vol min/aver 0.370! load imb.: force 11.3% pme mesh/force 1.096 Step Time 28817000 57634.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39454e+03 2.44309e+04 1.78805e+04 1.58067e+02 3.36599e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58809e+04 -2.73669e+03 -2.58448e+05 6.12268e+02 -1.44461e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55117e+04 -8.89494e+04 1.00876e+06 2.97131e+02 -2.48036e+02 Constr. rmsd 3.05261e-06 DD step 28817999 vol min/aver 0.361 load imb.: force 9.0% pme mesh/force 1.070 Step Time 28818000 57636.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47136e+03 2.43664e+04 1.79349e+04 2.23964e+02 3.34586e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58879e+04 -2.68690e+03 -2.58773e+05 5.78474e+02 -1.44651e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55849e+04 -8.90656e+04 1.00886e+06 2.97523e+02 -2.39219e+02 Constr. rmsd 2.90377e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28818999 vol min/aver 0.352! load imb.: force 9.0% pme mesh/force 1.105 Step Time 28819000 57638.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51306e+03 2.40334e+04 1.79212e+04 1.59882e+02 3.39566e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56161e+04 -1.82591e+03 -2.59586e+05 5.94184e+02 -1.45179e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56672e+04 -8.95115e+04 1.00899e+06 2.97963e+02 3.64993e+02 Constr. rmsd 2.92692e-06 DD step 28819999 vol min/aver 0.364 load imb.: force 12.1% pme mesh/force 1.069 Step Time 28820000 57640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53670e+03 2.45214e+04 1.78910e+04 1.87000e+02 3.41540e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58237e+04 -2.69701e+03 -2.58220e+05 5.94411e+02 -1.43948e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47773e+04 -8.91705e+04 1.00906e+06 2.93200e+02 -1.54443e+02 Constr. rmsd 3.05433e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 28820999 vol min/aver 0.351! load imb.: force 12.6% pme mesh/force 1.080 Step Time 28821000 57642.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38261e+03 2.42985e+04 1.80771e+04 1.73956e+02 3.40880e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57242e+04 -2.55482e+03 -2.58957e+05 6.40132e+02 -1.44806e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48647e+04 -8.99416e+04 1.00895e+06 2.93667e+02 -2.47870e+02 Constr. rmsd 2.96691e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28821999 vol min/aver 0.336! load imb.: force 12.3% pme mesh/force 1.090 Step Time 28822000 57644.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40838e+03 2.44615e+04 1.80491e+04 1.84850e+02 3.41707e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57804e+04 -2.18920e+03 -2.59463e+05 6.11157e+02 -1.44740e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46830e+04 -9.00569e+04 1.00930e+06 2.92695e+02 4.89795e+02 Constr. rmsd 2.88550e-06 DD step 28822999 vol min/aver 0.359 load imb.: force 8.6% pme mesh/force 1.084 Step Time 28823000 57646.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59319e+03 2.43909e+04 1.80767e+04 1.79165e+02 3.46695e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60486e+04 -2.60783e+03 -2.59052e+05 5.84674e+02 -1.44319e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54664e+04 -8.88530e+04 1.00924e+06 2.96888e+02 -1.71561e+02 Constr. rmsd 2.97546e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28823999 vol min/aver 0.336! load imb.: force 8.4% pme mesh/force 1.076 Step Time 28824000 57648.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52174e+03 2.43105e+04 1.80479e+04 2.18521e+02 3.47631e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60213e+04 -2.34298e+03 -2.59022e+05 5.89030e+02 -1.44180e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58320e+04 -8.83478e+04 1.00914e+06 2.98845e+02 3.12441e+02 Constr. rmsd 2.91123e-06 DD step 28824999 vol min/aver 0.314 load imb.: force 9.8% pme mesh/force 1.067 Step Time 28825000 57650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66983e+03 2.43968e+04 1.80049e+04 2.06427e+02 3.49297e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59760e+04 -1.90864e+03 -2.59427e+05 6.09726e+02 -1.43979e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57741e+04 -8.82050e+04 1.00910e+06 2.98535e+02 -1.50314e+02 Constr. rmsd 3.05323e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28825999 vol min/aver 0.319! load imb.: force 9.9% pme mesh/force 1.049 Step Time 28826000 57652.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49291e+03 2.42591e+04 1.80122e+04 1.56915e+02 3.48265e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59752e+04 -2.59126e+03 -2.58724e+05 6.26902e+02 -1.44309e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55051e+04 -8.88040e+04 1.00929e+06 2.97095e+02 -3.30916e+01 Constr. rmsd 2.88854e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28826999 vol min/aver 0.331! load imb.: force 12.8% pme mesh/force 1.029 Step Time 28827000 57654.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53149e+03 2.43810e+04 1.79509e+04 1.58832e+02 3.37399e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60536e+04 -2.26901e+03 -2.59336e+05 6.38829e+02 -1.44516e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46948e+04 -8.98216e+04 1.00946e+06 2.92758e+02 1.62679e+02 Constr. rmsd 3.13171e-06 DD step 28827999 vol min/aver 0.353 load imb.: force 10.1% pme mesh/force 1.068 Step Time 28828000 57656.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45085e+03 2.41210e+04 1.79208e+04 1.69214e+02 3.57022e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59314e+04 -2.50342e+03 -2.59046e+05 6.30710e+02 -1.44756e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47336e+04 -9.00221e+04 1.00935e+06 2.92966e+02 -3.55305e+01 Constr. rmsd 2.98988e-06 DD step 28828999 vol min/aver 0.328 load imb.: force 12.5% pme mesh/force 1.081 Step Time 28829000 57658.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56461e+03 2.40680e+04 1.81294e+04 2.01633e+02 3.51846e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59758e+04 -2.25480e+03 -2.59712e+05 6.18996e+02 -1.44890e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57895e+04 -8.91001e+04 1.00938e+06 2.98618e+02 6.31998e+02 Constr. rmsd 3.05155e-06 DD step 28829999 vol min/aver 0.363 load imb.: force 11.8% pme mesh/force 1.078 Step Time 28830000 57660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65120e+03 2.40793e+04 1.80911e+04 1.73486e+02 3.39263e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59427e+04 -2.45082e+03 -2.59248e+05 6.22305e+02 -1.44746e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54081e+04 -8.93383e+04 1.00943e+06 2.96576e+02 3.22908e+01 Constr. rmsd 3.08379e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28830999 vol min/aver 0.371! load imb.: force 10.0% pme mesh/force 1.057 Step Time 28831000 57662.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53226e+03 2.37896e+04 1.80168e+04 1.84651e+02 3.54784e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61595e+04 -2.81233e+03 -2.58455e+05 6.11244e+02 -1.44425e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48415e+04 -8.95839e+04 1.00946e+06 2.93543e+02 5.61141e+02 Constr. rmsd 3.04277e-06 DD step 28831999 vol min/aver 0.358 load imb.: force 9.1% pme mesh/force 1.105 Step Time 28832000 57664.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30374e+03 2.41630e+04 1.77898e+04 1.59116e+02 3.41813e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60466e+04 -3.09813e+03 -2.59677e+05 5.99265e+02 -1.46295e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44527e+04 -9.18424e+04 1.00950e+06 2.91462e+02 -1.26616e+02 Constr. rmsd 2.80901e-06 DD step 28832999 vol min/aver 0.366 load imb.: force 9.8% pme mesh/force 1.076 Step Time 28833000 57666.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55884e+03 2.38654e+04 1.76994e+04 1.80479e+02 3.34666e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58187e+04 -2.29588e+03 -2.59402e+05 6.16208e+02 -1.45612e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45550e+04 -9.10567e+04 1.00943e+06 2.92010e+02 5.12918e+01 Constr. rmsd 3.01597e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28833999 vol min/aver 0.350! load imb.: force 10.0% pme mesh/force 1.084 Step Time 28834000 57668.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38232e+03 2.42050e+04 1.79168e+04 1.83502e+02 3.39615e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59294e+04 -2.45333e+03 -2.59248e+05 6.09481e+02 -1.45079e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46160e+04 -9.04632e+04 1.00956e+06 2.92336e+02 1.42868e+01 Constr. rmsd 2.83821e-06 DD step 28834999 vol min/aver 0.354 load imb.: force 10.7% pme mesh/force 1.057 Step Time 28835000 57670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33880e+03 2.42042e+04 1.80494e+04 2.20370e+02 3.48489e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60264e+04 -2.10766e+03 -2.59327e+05 6.19748e+02 -1.44490e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54977e+04 -8.89927e+04 1.00944e+06 2.97056e+02 5.46902e+02 Constr. rmsd 2.94895e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28835999 vol min/aver 0.342! load imb.: force 10.7% pme mesh/force 1.126 Step Time 28836000 57672.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44114e+03 2.45102e+04 1.79007e+04 1.39514e+02 3.49221e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61753e+04 -2.13599e+03 -2.59057e+05 6.26932e+02 -1.43907e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59615e+04 -8.79458e+04 1.00948e+06 2.99538e+02 4.11027e+02 Constr. rmsd 3.08813e-06 DD step 28836999 vol min/aver 0.354 load imb.: force 10.0% pme mesh/force 1.088 Step Time 28837000 57674.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48314e+03 2.43536e+04 1.79988e+04 2.05583e+02 3.50043e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61781e+04 -2.22334e+03 -2.58608e+05 6.09533e+02 -1.43502e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59872e+04 -8.75150e+04 1.00959e+06 2.99676e+02 4.89140e+01 Constr. rmsd 3.03730e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28837999 vol min/aver 0.351! load imb.: force 9.1% pme mesh/force 1.110 Step Time 28838000 57676.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44660e+03 2.46984e+04 1.81805e+04 1.87236e+02 3.46914e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60813e+04 -2.19239e+03 -2.59021e+05 5.93199e+02 -1.43557e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61198e+04 -8.74377e+04 1.00963e+06 3.00385e+02 2.72337e+02 Constr. rmsd 3.01166e-06 DD step 28838999 vol min/aver 0.347 load imb.: force 10.6% pme mesh/force 1.125 Step Time 28839000 57678.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31757e+03 2.40530e+04 1.80655e+04 1.88226e+02 3.41154e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60190e+04 -2.40165e+03 -2.59023e+05 6.19579e+02 -1.44750e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46533e+04 -9.00970e+04 1.00957e+06 2.92536e+02 -4.25381e+02 Constr. rmsd 2.90740e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28839999 vol min/aver 0.353! load imb.: force 11.2% pme mesh/force 1.096 Step Time 28840000 57680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44728e+03 2.42730e+04 1.80259e+04 1.61769e+02 3.35031e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61445e+04 -2.92207e+03 -2.58512e+05 6.41594e+02 -1.44390e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47760e+04 -8.96139e+04 1.00962e+06 2.93193e+02 -3.71364e+02 Constr. rmsd 2.92885e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28840999 vol min/aver 0.346! load imb.: force 11.9% pme mesh/force 1.092 Step Time 28841000 57682.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40524e+03 2.46911e+04 1.78636e+04 1.58079e+02 3.39551e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59966e+04 -1.80382e+03 -2.60104e+05 6.07622e+02 -1.44790e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47303e+04 -9.00597e+04 1.00976e+06 2.92948e+02 1.32194e+02 Constr. rmsd 3.03245e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28841999 vol min/aver 0.359! load imb.: force 11.9% pme mesh/force 1.051 Step Time 28842000 57684.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54937e+03 2.42264e+04 1.79764e+04 1.71575e+02 3.51041e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59847e+04 -2.59190e+03 -2.58517e+05 6.11820e+02 -1.44078e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50160e+04 -8.90624e+04 1.00972e+06 2.94477e+02 8.49358e+01 Constr. rmsd 3.12266e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 28842999 vol min/aver 0.346! load imb.: force 10.0% pme mesh/force 1.141 Step Time 28843000 57686.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38619e+03 2.43892e+04 1.79479e+04 1.90396e+02 3.44492e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59200e+04 -2.60149e+03 -2.58231e+05 6.21585e+02 -1.43933e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58810e+04 -8.80516e+04 1.00964e+06 2.99107e+02 -6.59825e+01 Constr. rmsd 3.14886e-06 DD step 28843999 vol min/aver 0.368 load imb.: force 17.7% pme mesh/force 1.076 Step Time 28844000 57688.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53776e+03 2.43468e+04 1.80822e+04 2.06361e+02 3.52107e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59825e+04 -1.54716e+03 -2.59350e+05 5.88906e+02 -1.43632e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52038e+04 -8.84281e+04 1.00984e+06 2.95482e+02 3.76374e+02 Constr. rmsd 2.90452e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28844999 vol min/aver 0.339! load imb.: force 11.2% pme mesh/force 1.088 Step Time 28845000 57690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36490e+03 2.42977e+04 1.80511e+04 1.68416e+02 3.38583e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57884e+04 -2.30383e+03 -2.59258e+05 6.06461e+02 -1.44899e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59495e+04 -8.89497e+04 1.00994e+06 2.99474e+02 2.79042e+02 Constr. rmsd 3.11212e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28845999 vol min/aver 0.336! load imb.: force 13.0% pme mesh/force 1.105 Step Time 28846000 57692.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64218e+03 2.43226e+04 1.79817e+04 1.95969e+02 3.39602e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56433e+04 -2.06307e+03 -2.58717e+05 6.49162e+02 -1.43949e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59018e+04 -8.80476e+04 1.00995e+06 2.99219e+02 1.83356e+02 Constr. rmsd 2.97814e-06 DD step 28846999 vol min/aver 0.347 load imb.: force 11.6% pme mesh/force 1.114 Step Time 28847000 57694.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61229e+03 2.46250e+04 1.80214e+04 1.93315e+02 3.30532e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54820e+04 -2.34417e+03 -2.57969e+05 6.35108e+02 -1.43439e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43028e+04 -8.91360e+04 1.00986e+06 2.90660e+02 -4.82031e+01 Constr. rmsd 2.82613e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 28847999 vol min/aver 0.332! load imb.: force 10.3% pme mesh/force 1.137 Step Time 28848000 57696.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46185e+03 2.39027e+04 1.79293e+04 2.04675e+02 3.53359e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57042e+04 -2.50131e+03 -2.58233e+05 5.82896e+02 -1.44415e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52591e+04 -8.91564e+04 1.00986e+06 2.95779e+02 2.16928e+02 Constr. rmsd 3.02925e-06 DD step 28848999 vol min/aver 0.309 load imb.: force 11.2% pme mesh/force 1.080 Step Time 28849000 57698.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37492e+03 2.41854e+04 1.79816e+04 1.98508e+02 3.25652e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55765e+04 -2.57481e+03 -2.58547e+05 6.33675e+02 -1.44915e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48799e+04 -9.00351e+04 1.00993e+06 2.93749e+02 -2.85106e+02 Constr. rmsd 2.94270e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 28849999 vol min/aver 0.307! load imb.: force 9.7% pme mesh/force 1.095 Step Time 28850000 57700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58541e+03 2.40218e+04 1.76928e+04 1.87319e+02 3.36800e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56676e+04 -2.77091e+03 -2.57948e+05 6.00222e+02 -1.44596e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50334e+04 -8.95621e+04 1.00996e+06 2.94570e+02 1.40901e+02 Constr. rmsd 3.04543e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28850999 vol min/aver 0.328! load imb.: force 10.2% pme mesh/force 1.084 Step Time 28851000 57702.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59132e+03 2.43602e+04 1.78505e+04 1.73536e+02 3.40583e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53605e+04 -2.09751e+03 -2.59215e+05 5.80138e+02 -1.44991e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51345e+04 -8.98563e+04 1.01011e+06 2.95112e+02 6.56561e+02 Constr. rmsd 2.91843e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 28851999 vol min/aver 0.325! load imb.: force 11.4% pme mesh/force 1.067 Step Time 28852000 57704.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27750e+03 2.41484e+04 1.80231e+04 2.05132e+02 3.36652e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55667e+04 -2.09308e+03 -2.59492e+05 5.85900e+02 -1.45412e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46295e+04 -9.07822e+04 1.01012e+06 2.92408e+02 -2.40388e+02 Constr. rmsd 3.01300e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28852999 vol min/aver 0.354! load imb.: force 10.1% pme mesh/force 1.084 Step Time 28853000 57706.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37650e+03 2.39015e+04 1.80979e+04 2.08415e+02 3.45112e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56823e+04 -2.44988e+03 -2.58847e+05 5.99387e+02 -1.44980e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52376e+04 -8.97422e+04 1.01010e+06 2.95663e+02 1.33235e+02 Constr. rmsd 2.96496e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28853999 vol min/aver 0.335! load imb.: force 9.2% pme mesh/force 1.100 Step Time 28854000 57708.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47720e+03 2.39664e+04 1.78331e+04 2.02993e+02 3.42791e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57937e+04 -1.56806e+03 -2.59998e+05 6.26347e+02 -1.45238e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49323e+04 -9.03058e+04 1.01015e+06 2.94029e+02 2.59193e+02 Constr. rmsd 2.97200e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28854999 vol min/aver 0.358! load imb.: force 10.1% pme mesh/force 1.122 Step Time 28855000 57710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33798e+03 2.38353e+04 1.78943e+04 2.05661e+02 3.52097e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59049e+04 -1.86992e+03 -2.59330e+05 5.89478e+02 -1.44912e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52522e+04 -8.96594e+04 1.01008e+06 2.95742e+02 1.99281e+02 Constr. rmsd 2.96960e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28855999 vol min/aver 0.363! load imb.: force 11.3% pme mesh/force 1.097 Step Time 28856000 57712.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28695e+03 2.43154e+04 1.79866e+04 1.60002e+02 3.48766e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56865e+04 -2.20082e+03 -2.58609e+05 6.42739e+02 -1.44244e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46847e+04 -8.95592e+04 1.01015e+06 2.92704e+02 -7.10636e+01 Constr. rmsd 3.08595e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28856999 vol min/aver 0.358! load imb.: force 8.9% pme mesh/force 1.104 Step Time 28857000 57714.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42892e+03 2.47302e+04 1.78593e+04 2.19349e+02 3.40365e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57929e+04 -2.60149e+03 -2.58759e+05 6.28197e+02 -1.44298e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50942e+04 -8.92033e+04 1.01026e+06 2.94896e+02 8.33714e+01 Constr. rmsd 3.08076e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28857999 vol min/aver 0.361! load imb.: force 8.8% pme mesh/force 1.096 Step Time 28858000 57716.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64238e+03 2.44254e+04 1.79566e+04 1.82829e+02 3.45063e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60307e+04 -2.42850e+03 -2.58656e+05 6.32430e+02 -1.43764e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51569e+04 -8.86068e+04 1.01024e+06 2.95231e+02 -3.40856e+02 Constr. rmsd 2.90852e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28858999 vol min/aver 0.354! load imb.: force 10.4% pme mesh/force 1.074 Step Time 28859000 57718.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48668e+03 2.44462e+04 1.80348e+04 1.77316e+02 3.43998e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59074e+04 -2.39294e+03 -2.58608e+05 5.94247e+02 -1.43914e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58491e+04 -8.80649e+04 1.01034e+06 2.98936e+02 -1.18839e+02 Constr. rmsd 2.85486e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28859999 vol min/aver 0.370! load imb.: force 10.0% pme mesh/force 1.035 Step Time 28860000 57720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34290e+03 2.46790e+04 1.81051e+04 2.04674e+02 3.47488e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59807e+04 -1.98547e+03 -2.58564e+05 5.99310e+02 -1.43163e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54066e+04 -8.77566e+04 1.01042e+06 2.96568e+02 3.31792e+02 Constr. rmsd 2.95394e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28860999 vol min/aver 0.370! load imb.: force 9.1% pme mesh/force 1.102 Step Time 28861000 57722.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33957e+03 2.48316e+04 1.79121e+04 1.99558e+02 3.43580e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61190e+04 -2.14708e+03 -2.58511e+05 6.43842e+02 -1.43177e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53341e+04 -8.78428e+04 1.01021e+06 2.96180e+02 -6.74574e+02 Constr. rmsd 3.09678e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28861999 vol min/aver 0.360! load imb.: force 11.3% pme mesh/force 1.045 Step Time 28862000 57724.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59321e+03 2.43557e+04 1.79778e+04 1.53645e+02 3.49935e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61014e+04 -2.29102e+03 -2.58784e+05 6.21974e+02 -1.43772e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48829e+04 -8.88892e+04 1.01041e+06 2.93765e+02 -1.39905e+02 Constr. rmsd 3.07542e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 28862999 vol min/aver 0.374! load imb.: force 10.9% pme mesh/force 1.093 Step Time 28863000 57726.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57210e+03 2.48372e+04 1.79478e+04 1.95975e+02 3.49941e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61086e+04 -2.58287e+03 -2.58646e+05 6.34087e+02 -1.43434e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51328e+04 -8.83009e+04 1.01045e+06 2.95103e+02 4.14424e-01 Constr. rmsd 2.96608e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28863999 vol min/aver 0.377! load imb.: force 11.0% pme mesh/force 1.092 Step Time 28864000 57728.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56814e+03 2.44725e+04 1.79738e+04 1.87285e+02 3.30254e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61713e+04 -2.41043e+03 -2.59018e+05 6.17729e+02 -1.44135e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58658e+04 -8.82690e+04 1.01040e+06 2.99026e+02 -1.44749e+02 Constr. rmsd 2.96067e-06 DD step 28864999 vol min/aver 0.328 load imb.: force 11.1% pme mesh/force 1.073 Step Time 28865000 57730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47384e+03 2.45920e+04 1.78702e+04 1.64018e+02 3.48171e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62096e+04 -2.11556e+03 -2.58996e+05 5.89242e+02 -1.43731e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53729e+04 -8.83582e+04 1.01054e+06 2.96388e+02 -8.51634e+01 Constr. rmsd 2.97435e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28865999 vol min/aver 0.346! load imb.: force 11.4% pme mesh/force 1.034 Step Time 28866000 57732.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72625e+03 2.41963e+04 1.79861e+04 1.84153e+02 3.33568e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60198e+04 -2.52839e+03 -2.58464e+05 6.41762e+02 -1.43903e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48249e+04 -8.90777e+04 1.01039e+06 2.93454e+02 -6.10640e+02 Constr. rmsd 3.02903e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28866999 vol min/aver 0.377! load imb.: force 8.9% pme mesh/force 1.078 Step Time 28867000 57734.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40300e+03 2.43816e+04 1.77863e+04 1.65286e+02 3.44634e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63799e+04 -2.36558e+03 -2.58903e+05 6.24435e+02 -1.44081e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51124e+04 -8.89690e+04 1.01052e+06 2.94993e+02 2.99429e+00 Constr. rmsd 3.08444e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28867999 vol min/aver 0.353! load imb.: force 7.6% pme mesh/force 1.089 Step Time 28868000 57736.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38236e+03 2.38244e+04 1.78812e+04 1.74751e+02 3.44097e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62211e+04 -2.33077e+03 -2.59029e+05 6.24224e+02 -1.44810e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54603e+04 -8.93501e+04 1.01053e+06 2.96855e+02 3.57658e+02 Constr. rmsd 3.07891e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28868999 vol min/aver 0.358! load imb.: force 14.0% pme mesh/force 1.202 Step Time 28869000 57738.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50494e+03 2.43219e+04 1.80185e+04 1.69900e+02 3.35259e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62580e+04 -2.02639e+03 -2.58996e+05 6.21950e+02 -1.43774e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51779e+04 -8.85963e+04 1.01070e+06 2.95344e+02 -3.51090e+02 Constr. rmsd 3.10364e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28869999 vol min/aver 0.360! load imb.: force 9.7% pme mesh/force 1.090 Step Time 28870000 57740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38894e+03 2.46896e+04 1.80980e+04 2.06221e+02 3.45020e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63580e+04 -2.68098e+03 -2.58008e+05 6.49473e+02 -1.42848e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50997e+04 -8.77487e+04 1.01058e+06 2.94925e+02 -2.54603e+02 Constr. rmsd 2.99359e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28870999 vol min/aver 0.372! load imb.: force 11.4% pme mesh/force 1.095 Step Time 28871000 57742.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67369e+03 2.43801e+04 1.81239e+04 1.86950e+02 3.53242e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63306e+04 -1.28364e+03 -2.59412e+05 6.40969e+02 -1.42827e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53866e+04 -8.74402e+04 1.01056e+06 2.96461e+02 2.97369e+01 Constr. rmsd 3.05208e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28871999 vol min/aver 0.374! load imb.: force 11.9% pme mesh/force 1.103 Step Time 28872000 57744.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46679e+03 2.43255e+04 1.79550e+04 1.62546e+02 3.38769e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62436e+04 -2.18981e+03 -2.58427e+05 6.41595e+02 -1.43434e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59014e+04 -8.75328e+04 1.01055e+06 2.99216e+02 7.98117e+01 Constr. rmsd 3.04792e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28872999 vol min/aver 0.365! load imb.: force 12.2% pme mesh/force 1.057 Step Time 28873000 57746.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39618e+03 2.41592e+04 1.81701e+04 1.45058e+02 3.53233e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63776e+04 -2.86034e+03 -2.57974e+05 6.64737e+02 -1.43389e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59077e+04 -8.74811e+04 1.01057e+06 2.99250e+02 -4.33831e+02 Constr. rmsd 3.08045e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28873999 vol min/aver 0.362! load imb.: force 10.1% pme mesh/force 1.079 Step Time 28874000 57748.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50131e+03 2.43094e+04 1.78796e+04 1.93418e+02 3.42832e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61832e+04 -2.54969e+03 -2.58278e+05 6.18561e+02 -1.43714e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59485e+04 -8.77655e+04 1.01069e+06 2.99469e+02 -2.67512e+02 Constr. rmsd 3.00859e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 28874999 vol min/aver 0.361! load imb.: force 9.2% pme mesh/force 1.057 Step Time 28875000 57750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33814e+03 2.41250e+04 1.79949e+04 1.80222e+02 3.45798e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62403e+04 -2.07807e+03 -2.58850e+05 6.30240e+02 -1.43961e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50068e+04 -8.89541e+04 1.01068e+06 2.94428e+02 3.21737e+01 Constr. rmsd 3.00895e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28875999 vol min/aver 0.369! load imb.: force 10.2% pme mesh/force 1.084 Step Time 28876000 57752.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34438e+03 2.44598e+04 1.82246e+04 1.70025e+02 3.45635e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60857e+04 -2.89355e+03 -2.58014e+05 6.56188e+02 -1.43511e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55986e+04 -8.79123e+04 1.01077e+06 2.97596e+02 -2.69364e+02 Constr. rmsd 3.01602e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28876999 vol min/aver 0.378! load imb.: force 8.1% pme mesh/force 1.079 Step Time 28877000 57754.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50343e+03 2.44795e+04 1.80998e+04 1.97581e+02 3.40116e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61675e+04 -3.18150e+03 -2.57411e+05 6.56795e+02 -1.43087e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62560e+04 -8.68306e+04 1.01086e+06 3.01114e+02 -4.53647e+02 Constr. rmsd 3.15416e-06 DD step 28877999 vol min/aver 0.375 load imb.: force 9.3% pme mesh/force 1.082 Step Time 28878000 57756.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69946e+03 2.45533e+04 1.77801e+04 1.75554e+02 3.39027e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63107e+04 -2.03850e+03 -2.59063e+05 6.53243e+02 -1.43539e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62530e+04 -8.72857e+04 1.01088e+06 3.01098e+02 -7.06039e+01 Constr. rmsd 2.97510e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28878999 vol min/aver 0.372! load imb.: force 9.9% pme mesh/force 1.103 Step Time 28879000 57758.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42748e+03 2.47263e+04 1.79835e+04 2.14512e+02 3.37002e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59949e+04 -2.28601e+03 -2.58638e+05 6.74478e+02 -1.43533e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58027e+04 -8.77302e+04 1.01104e+06 2.98688e+02 1.25189e+02 Constr. rmsd 3.02643e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28879999 vol min/aver 0.370! load imb.: force 13.6% pme mesh/force 1.092 Step Time 28880000 57760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46274e+03 2.42131e+04 1.79516e+04 2.16341e+02 3.31545e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62009e+04 -1.69448e+03 -2.59288e+05 6.58868e+02 -1.43964e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54274e+04 -8.85361e+04 1.01109e+06 2.96680e+02 -2.91008e+02 Constr. rmsd 2.97653e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28880999 vol min/aver 0.348! load imb.: force 9.2% pme mesh/force 1.081 Step Time 28881000 57762.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44770e+03 2.43780e+04 1.79232e+04 1.81693e+02 3.40896e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60813e+04 -1.30098e+03 -2.60035e+05 6.74440e+02 -1.44241e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59087e+04 -8.83323e+04 1.01124e+06 2.99256e+02 3.38132e+02 Constr. rmsd 3.08204e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28881999 vol min/aver 0.359! load imb.: force 8.8% pme mesh/force 1.073 Step Time 28882000 57764.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41068e+03 2.41154e+04 1.79892e+04 1.37867e+02 3.45578e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64551e+04 -2.14873e+03 -2.59295e+05 6.26900e+02 -1.44253e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53944e+04 -8.88584e+04 1.01132e+06 2.96503e+02 -7.39136e+01 Constr. rmsd 2.93004e-06 DD step 28882999 vol min/aver 0.363 load imb.: force 14.6% pme mesh/force 1.108 Step Time 28883000 57766.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45056e+03 2.39450e+04 1.79994e+04 1.66438e+02 3.52140e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63129e+04 -1.96944e+03 -2.60167e+05 6.43362e+02 -1.45097e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44648e+04 -9.06325e+04 1.01127e+06 2.91527e+02 4.31640e+02 Constr. rmsd 2.91709e-06 DD step 28883999 vol min/aver 0.351 load imb.: force 9.6% pme mesh/force 1.099 Step Time 28884000 57768.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55648e+03 2.40621e+04 1.79078e+04 1.44564e+02 3.38966e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60970e+04 -2.24059e+03 -2.59371e+05 6.11479e+02 -1.44842e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49661e+04 -8.98760e+04 1.01124e+06 2.94210e+02 -1.74286e+02 Constr. rmsd 3.12810e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 28884999 vol min/aver 0.349! load imb.: force 9.9% pme mesh/force 1.108 Step Time 28885000 57770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44540e+03 2.44460e+04 1.80607e+04 1.82441e+02 3.59958e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60900e+04 -1.16243e+03 -2.60493e+05 6.32066e+02 -1.44199e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47575e+04 -8.94416e+04 1.01129e+06 2.93094e+02 5.72940e+02 Constr. rmsd 3.02992e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28885999 vol min/aver 0.365! load imb.: force 12.7% pme mesh/force 1.056 Step Time 28886000 57772.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55029e+03 2.44510e+04 1.78816e+04 1.60437e+02 3.52196e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60950e+04 -1.92093e+03 -2.59818e+05 5.98717e+02 -1.44480e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54125e+04 -8.90680e+04 1.01147e+06 2.96599e+02 1.54723e+02 Constr. rmsd 2.98949e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28886999 vol min/aver 0.369! load imb.: force 11.6% pme mesh/force 1.109 Step Time 28887000 57774.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38855e+03 2.41338e+04 1.78718e+04 1.57981e+02 3.41440e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60021e+04 -2.44526e+03 -2.58956e+05 6.10013e+02 -1.44823e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50413e+04 -8.97819e+04 1.01135e+06 2.94613e+02 2.05447e+02 Constr. rmsd 2.97051e-06 DD step 28887999 vol min/aver 0.346 load imb.: force 7.8% pme mesh/force 1.101 Step Time 28888000 57776.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55344e+03 2.44328e+04 1.79941e+04 1.80493e+02 3.45551e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60629e+04 -2.19239e+03 -2.59153e+05 6.22469e+02 -1.44044e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53008e+04 -8.87430e+04 1.01143e+06 2.96001e+02 1.80593e+02 Constr. rmsd 2.97903e-06 DD step 28888999 vol min/aver 0.356 load imb.: force 9.7% pme mesh/force 1.058 Step Time 28889000 57778.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37573e+03 2.47687e+04 1.80982e+04 2.06810e+02 3.45846e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62905e+04 -2.53247e+03 -2.58594e+05 6.18044e+02 -1.43310e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51823e+04 -8.81274e+04 1.01136e+06 2.95367e+02 -9.64079e+01 Constr. rmsd 3.00404e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28889999 vol min/aver 0.361! load imb.: force 11.4% pme mesh/force 1.134 Step Time 28890000 57780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47337e+03 2.43589e+04 1.78711e+04 1.62024e+02 3.41674e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60444e+04 -2.70626e+03 -2.58192e+05 6.40293e+02 -1.43931e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48950e+04 -8.90362e+04 1.01143e+06 2.93829e+02 -2.76901e+02 Constr. rmsd 3.00502e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28890999 vol min/aver 0.367! load imb.: force 10.0% pme mesh/force 1.091 Step Time 28891000 57782.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40870e+03 2.37658e+04 1.80036e+04 2.04394e+02 3.43729e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62969e+04 -2.14395e+03 -2.59746e+05 6.06643e+02 -1.45167e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54919e+04 -8.96748e+04 1.01158e+06 2.97024e+02 -3.23837e+02 Constr. rmsd 2.94049e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28891999 vol min/aver 0.373! load imb.: force 11.8% pme mesh/force 1.127 Step Time 28892000 57784.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50221e+03 2.40722e+04 1.80121e+04 2.04366e+02 3.49978e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60592e+04 -2.45111e+03 -2.59047e+05 6.51614e+02 -1.44496e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48720e+04 -8.96245e+04 1.01149e+06 2.93706e+02 -4.37046e+02 Constr. rmsd 2.98779e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28892999 vol min/aver 0.346! load imb.: force 12.0% pme mesh/force 1.086 Step Time 28893000 57786.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45608e+03 2.42829e+04 1.80260e+04 1.89059e+02 3.41774e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61256e+04 -2.66209e+03 -2.59004e+05 6.19081e+02 -1.44549e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52693e+04 -8.92799e+04 1.01152e+06 2.95833e+02 -9.54468e+01 Constr. rmsd 3.04073e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28893999 vol min/aver 0.335! load imb.: force 8.8% pme mesh/force 1.086 Step Time 28894000 57788.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54069e+03 2.40274e+04 1.79402e+04 2.11580e+02 3.51385e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62732e+04 -3.13457e+03 -2.57951e+05 6.14309e+02 -1.43964e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58704e+04 -8.80941e+04 1.01163e+06 2.99050e+02 -2.31410e+02 Constr. rmsd 3.11210e-06 DD step 28894999 vol min/aver 0.354 load imb.: force 9.6% pme mesh/force 1.088 Step Time 28895000 57790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51627e+03 2.43945e+04 1.79771e+04 2.01857e+02 3.35219e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62378e+04 -3.17764e+03 -2.58235e+05 6.50818e+02 -1.44082e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55769e+04 -8.85055e+04 1.01173e+06 2.97479e+02 -2.97835e+02 Constr. rmsd 3.18397e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28895999 vol min/aver 0.375! load imb.: force 9.7% pme mesh/force 1.048 Step Time 28896000 57792.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47890e+03 2.42657e+04 1.78649e+04 1.64524e+02 3.45712e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63109e+04 -2.51523e+03 -2.58876e+05 6.27211e+02 -1.44222e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52065e+04 -8.90156e+04 1.01184e+06 2.95497e+02 -5.41595e-01 Constr. rmsd 2.99555e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28896999 vol min/aver 0.365! load imb.: force 11.8% pme mesh/force 1.091 Step Time 28897000 57794.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41556e+03 2.43674e+04 1.79874e+04 1.99846e+02 3.37679e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60766e+04 -2.62142e+03 -2.58883e+05 6.30053e+02 -1.44450e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56888e+04 -8.87615e+04 1.01187e+06 2.98078e+02 1.80519e+02 Constr. rmsd 3.08352e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28897999 vol min/aver 0.389! load imb.: force 11.7% pme mesh/force 1.038 Step Time 28898000 57796.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46916e+03 2.44602e+04 1.78325e+04 1.53205e+02 3.49397e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62722e+04 -2.85033e+03 -2.58817e+05 5.97147e+02 -1.44389e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48301e+04 -8.95586e+04 1.01196e+06 2.93482e+02 -2.15839e+02 Constr. rmsd 3.03202e-06 DD step 28898999 vol min/aver 0.374 load imb.: force 12.0% pme mesh/force 1.073 Step Time 28899000 57798.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68253e+03 2.44452e+04 1.80238e+04 2.37047e+02 3.52299e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59091e+04 -2.79267e+03 -2.58416e+05 6.05562e+02 -1.43782e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47626e+04 -8.90195e+04 1.01199e+06 2.93121e+02 -3.71095e+02 Constr. rmsd 3.06412e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28899999 vol min/aver 0.357! load imb.: force 9.4% pme mesh/force 1.125 Step Time 28900000 57800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37650e+03 2.44035e+04 1.79647e+04 1.72640e+02 3.51434e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59846e+04 -2.24502e+03 -2.58909e+05 5.91740e+02 -1.44146e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56341e+04 -8.85116e+04 1.01198e+06 2.97786e+02 1.15709e+02 Constr. rmsd 3.04180e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28900999 vol min/aver 0.375! load imb.: force 11.7% pme mesh/force 1.130 Step Time 28901000 57802.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35662e+03 2.45305e+04 1.80189e+04 1.96283e+02 3.50409e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58934e+04 -2.36442e+03 -2.58888e+05 5.76692e+02 -1.44176e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54278e+04 -8.87481e+04 1.01206e+06 2.96681e+02 3.61161e+02 Constr. rmsd 3.14028e-06 DD step 28901999 vol min/aver 0.374 load imb.: force 10.8% pme mesh/force 1.123 Step Time 28902000 57804.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59947e+03 2.44178e+04 1.79275e+04 1.69346e+02 3.47872e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60109e+04 -3.03935e+03 -2.57630e+05 6.40425e+02 -1.43425e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57567e+04 -8.76688e+04 1.01192e+06 2.98442e+02 2.21174e+01 Constr. rmsd 3.01225e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28902999 vol min/aver 0.356! load imb.: force 12.6% pme mesh/force 1.133 Step Time 28903000 57806.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57087e+03 2.44933e+04 1.80555e+04 1.81065e+02 3.49629e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59837e+04 -3.02627e+03 -2.57818e+05 6.38470e+02 -1.43425e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56881e+04 -8.77368e+04 1.01193e+06 2.98074e+02 -3.71482e+02 Constr. rmsd 2.87175e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28903999 vol min/aver 0.356! load imb.: force 10.7% pme mesh/force 1.128 Step Time 28904000 57808.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58005e+03 2.43267e+04 1.78972e+04 2.03897e+02 3.43369e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60890e+04 -2.26937e+03 -2.58891e+05 6.25013e+02 -1.44005e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59722e+04 -8.80330e+04 1.01198e+06 2.99595e+02 -8.48867e+01 Constr. rmsd 3.08338e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28904999 vol min/aver 0.375! load imb.: force 9.5% pme mesh/force 1.171 Step Time 28905000 57810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53124e+03 2.43260e+04 1.77424e+04 1.83589e+02 3.39203e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57747e+04 -2.00201e+03 -2.58179e+05 6.33188e+02 -1.43598e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54081e+04 -8.81901e+04 1.01193e+06 2.96576e+02 3.09868e+02 Constr. rmsd 3.18566e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28905999 vol min/aver 0.359! load imb.: force 10.3% pme mesh/force 1.103 Step Time 28906000 57812.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53879e+03 2.42127e+04 1.79704e+04 1.99778e+02 3.48259e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58841e+04 -1.47357e+03 -2.59289e+05 6.07496e+02 -1.43867e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57166e+04 -8.81500e+04 1.01201e+06 2.98227e+02 1.60541e+02 Constr. rmsd 2.97628e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28906999 vol min/aver 0.360! load imb.: force 10.7% pme mesh/force 1.144 Step Time 28907000 57814.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43462e+03 2.40219e+04 1.80273e+04 2.00171e+02 3.44582e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58532e+04 -2.71272e+03 -2.58833e+05 6.25810e+02 -1.44937e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57524e+04 -8.91848e+04 1.01213e+06 2.98419e+02 1.48794e+01 Constr. rmsd 2.96575e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28907999 vol min/aver 0.344! load imb.: force 13.1% pme mesh/force 1.104 Step Time 28908000 57816.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58234e+03 2.47325e+04 1.78613e+04 2.28944e+02 3.53104e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58369e+04 -2.02905e+03 -2.59323e+05 6.16162e+02 -1.43963e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53525e+04 -8.86105e+04 1.01227e+06 2.96279e+02 3.40935e+01 Constr. rmsd 2.91710e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28908999 vol min/aver 0.361! load imb.: force 8.5% pme mesh/force 1.133 Step Time 28909000 57818.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46243e+03 2.42059e+04 1.80654e+04 1.90340e+02 3.47814e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60024e+04 -1.83436e+03 -2.59578e+05 6.13746e+02 -1.44394e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54663e+04 -8.89274e+04 1.01237e+06 2.96887e+02 6.28515e+01 Constr. rmsd 2.99141e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28909999 vol min/aver 0.351! load imb.: force 10.9% pme mesh/force 1.087 Step Time 28910000 57820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50125e+03 2.46245e+04 1.80205e+04 2.28634e+02 3.61672e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60557e+04 -2.23795e+03 -2.59436e+05 6.23110e+02 -1.44004e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56420e+04 -8.83619e+04 1.01248e+06 2.97828e+02 4.66168e+02 Constr. rmsd 3.06803e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28910999 vol min/aver 0.356! load imb.: force 10.3% pme mesh/force 1.077 Step Time 28911000 57822.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36455e+03 2.40571e+04 1.79765e+04 2.35908e+02 3.38926e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59363e+04 -2.71952e+03 -2.58682e+05 5.86828e+02 -1.44855e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58344e+04 -8.90203e+04 1.01241e+06 2.98858e+02 6.07015e-01 Constr. rmsd 3.06076e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28911999 vol min/aver 0.354! load imb.: force 11.3% pme mesh/force 1.115 Step Time 28912000 57824.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32965e+03 2.45254e+04 1.80162e+04 1.70543e+02 3.51187e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61262e+04 -2.44508e+03 -2.58598e+05 6.61434e+02 -1.43702e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57698e+04 -8.79320e+04 1.01243e+06 2.98512e+02 4.07551e+02 Constr. rmsd 3.18148e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28912999 vol min/aver 0.341! load imb.: force 12.9% pme mesh/force 1.105 Step Time 28913000 57826.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50997e+03 2.41211e+04 1.77497e+04 1.99598e+02 3.44988e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61441e+04 -2.59640e+03 -2.58510e+05 6.54945e+02 -1.44277e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57225e+04 -8.85547e+04 1.01233e+06 2.98259e+02 3.26709e+01 Constr. rmsd 3.02844e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28913999 vol min/aver 0.349! load imb.: force 9.3% pme mesh/force 1.123 Step Time 28914000 57828.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32945e+03 2.44103e+04 1.79743e+04 1.93690e+02 3.50760e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60581e+04 -2.36717e+03 -2.58344e+05 6.54992e+02 -1.43583e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52754e+04 -8.83074e+04 1.01233e+06 2.95866e+02 -2.97628e+02 Constr. rmsd 3.04577e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28914999 vol min/aver 0.363! load imb.: force 12.6% pme mesh/force 1.110 Step Time 28915000 57830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71568e+03 2.42010e+04 1.79415e+04 1.70186e+02 3.46704e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60099e+04 -2.44579e+03 -2.58602e+05 6.12954e+02 -1.43929e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61550e+04 -8.77744e+04 1.01249e+06 3.00574e+02 1.65309e+01 Constr. rmsd 2.98707e-06 DD step 28915999 vol min/aver 0.373 load imb.: force 10.0% pme mesh/force 1.153 Step Time 28916000 57832.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51720e+03 2.42841e+04 1.80338e+04 1.80826e+02 3.56903e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60159e+04 -2.06163e+03 -2.58490e+05 6.70404e+02 -1.43280e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55425e+04 -8.77376e+04 1.01265e+06 2.97296e+02 3.82915e+02 Constr. rmsd 3.10652e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28916999 vol min/aver 0.363! load imb.: force 11.2% pme mesh/force 1.118 Step Time 28917000 57834.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64293e+03 2.46874e+04 1.79515e+04 1.98662e+02 3.46828e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62079e+04 -2.01796e+03 -2.59128e+05 6.52828e+02 -1.43337e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56211e+04 -8.77158e+04 1.01270e+06 2.97716e+02 -1.67024e+02 Constr. rmsd 3.00625e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28917999 vol min/aver 0.351! load imb.: force 12.2% pme mesh/force 1.086 Step Time 28918000 57836.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45795e+03 2.46688e+04 1.79519e+04 1.71353e+02 3.54490e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60508e+04 -2.19183e+03 -2.59015e+05 6.24837e+02 -1.43737e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57003e+04 -8.80362e+04 1.01272e+06 2.98140e+02 2.94498e+02 Constr. rmsd 2.98208e-06 DD step 28918999 vol min/aver 0.343 load imb.: force 12.0% pme mesh/force 1.070 Step Time 28919000 57838.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43357e+03 2.43683e+04 1.79034e+04 1.87144e+02 3.48732e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60611e+04 -2.43408e+03 -2.58615e+05 6.30861e+02 -1.43977e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60049e+04 -8.79722e+04 1.01275e+06 2.99770e+02 1.63387e+02 Constr. rmsd 2.89432e-06 DD step 28919999 vol min/aver 0.343 load imb.: force 11.7% pme mesh/force 1.085 Step Time 28920000 57840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51464e+03 2.45443e+04 1.79184e+04 2.10933e+02 3.47601e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61876e+04 -2.74402e+03 -2.58574e+05 6.03107e+02 -1.43863e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47527e+04 -8.91103e+04 1.01285e+06 2.93068e+02 7.18264e+01 Constr. rmsd 2.98525e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28920999 vol min/aver 0.359! load imb.: force 10.3% pme mesh/force 1.119 Step Time 28921000 57842.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70845e+03 2.43502e+04 1.79251e+04 2.06406e+02 3.31245e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59026e+04 -2.52320e+03 -2.58945e+05 6.29324e+02 -1.44434e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55029e+04 -8.89311e+04 1.01295e+06 2.97084e+02 -3.98137e+02 Constr. rmsd 3.05757e-06 DD step 28921999 vol min/aver 0.324 load imb.: force 8.5% pme mesh/force 1.112 Step Time 28922000 57844.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59599e+03 2.42379e+04 1.79185e+04 1.67404e+02 3.47216e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59871e+04 -2.05316e+03 -2.59036e+05 6.40363e+02 -1.44069e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54009e+04 -8.86685e+04 1.01281e+06 2.96537e+02 3.15176e+02 Constr. rmsd 2.99900e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28922999 vol min/aver 0.307! load imb.: force 8.5% pme mesh/force 1.167 Step Time 28923000 57846.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46251e+03 2.44043e+04 1.77962e+04 1.73080e+02 3.52752e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61381e+04 -2.25070e+03 -2.58491e+05 6.18197e+02 -1.43621e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58169e+04 -8.78045e+04 1.01287e+06 2.98764e+02 3.60802e+01 Constr. rmsd 3.22601e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28923999 vol min/aver 0.336! load imb.: force 13.8% pme mesh/force 1.093 Step Time 28924000 57848.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61078e+03 2.40749e+04 1.78173e+04 1.82423e+02 3.61120e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63167e+04 -2.73260e+03 -2.58432e+05 5.94382e+02 -1.43957e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60348e+04 -8.79226e+04 1.01291e+06 2.99930e+02 3.10261e+02 Constr. rmsd 3.18968e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28924999 vol min/aver 0.342! load imb.: force 9.0% pme mesh/force 1.100 Step Time 28925000 57850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44516e+03 2.44443e+04 1.78326e+04 1.79044e+02 3.50704e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61567e+04 -2.54248e+03 -2.58823e+05 6.31181e+02 -1.44169e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47543e+04 -8.94150e+04 1.01297e+06 2.93077e+02 3.31641e+02 Constr. rmsd 2.91402e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28925999 vol min/aver 0.357! load imb.: force 9.8% pme mesh/force 1.114 Step Time 28926000 57852.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52988e+03 2.41758e+04 1.78520e+04 1.78584e+02 3.38162e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60653e+04 -1.95032e+03 -2.59727e+05 5.89020e+02 -1.44905e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57003e+04 -8.92052e+04 1.01295e+06 2.98140e+02 -1.93125e+02 Constr. rmsd 3.18676e-06 DD step 28926999 vol min/aver 0.342 load imb.: force 9.5% pme mesh/force 1.093 Step Time 28927000 57854.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51005e+03 2.41811e+04 1.78493e+04 2.19701e+02 3.40064e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59530e+04 -2.13709e+03 -2.59306e+05 5.82196e+02 -1.44747e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47536e+04 -8.99931e+04 1.01296e+06 2.93073e+02 -5.63184e+00 Constr. rmsd 2.96972e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28927999 vol min/aver 0.337! load imb.: force 10.3% pme mesh/force 1.135 Step Time 28928000 57856.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46960e+03 2.47219e+04 1.79969e+04 2.21774e+02 3.42648e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58393e+04 -2.33960e+03 -2.58942e+05 6.17097e+02 -1.43988e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59694e+04 -8.80188e+04 1.01297e+06 2.99581e+02 -1.27698e+02 Constr. rmsd 2.96698e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28928999 vol min/aver 0.341! load imb.: force 11.4% pme mesh/force 1.095 Step Time 28929000 57858.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53176e+03 2.44808e+04 1.78259e+04 2.09894e+02 3.46902e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58784e+04 -2.36773e+03 -2.58831e+05 6.51538e+02 -1.44151e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56586e+04 -8.84924e+04 1.01307e+06 2.97917e+02 2.92761e+02 Constr. rmsd 3.04512e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28929999 vol min/aver 0.346! load imb.: force 14.6% pme mesh/force 1.039 Step Time 28930000 57860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40183e+03 2.41583e+04 1.79644e+04 1.83728e+02 3.55370e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61163e+04 -2.77442e+03 -2.58487e+05 5.80645e+02 -1.44302e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49201e+04 -8.93823e+04 1.01308e+06 2.93964e+02 3.13033e+02 Constr. rmsd 2.89413e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28930999 vol min/aver 0.355! load imb.: force 11.5% pme mesh/force 1.082 Step Time 28931000 57862.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39403e+03 2.42281e+04 1.79931e+04 1.66124e+02 3.49300e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56921e+04 -2.24533e+03 -2.59375e+05 6.13446e+02 -1.45040e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50924e+04 -8.99478e+04 1.01318e+06 2.94886e+02 -3.60264e+01 Constr. rmsd 3.14571e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28931999 vol min/aver 0.340! load imb.: force 10.1% pme mesh/force 1.120 Step Time 28932000 57864.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44571e+03 2.42705e+04 1.79954e+04 1.86082e+02 3.49605e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58718e+04 -2.82354e+03 -2.58764e+05 5.98840e+02 -1.44723e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48125e+04 -8.99104e+04 1.01319e+06 2.93388e+02 -2.97166e+02 Constr. rmsd 3.01806e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28932999 vol min/aver 0.350! load imb.: force 13.7% pme mesh/force 1.028 Step Time 28933000 57866.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28033e+03 2.44261e+04 1.79515e+04 1.81758e+02 3.49863e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60462e+04 -2.30768e+03 -2.59610e+05 6.63406e+02 -1.44869e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50357e+04 -8.98336e+04 1.01328e+06 2.94583e+02 6.50520e+01 Constr. rmsd 3.12129e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28933999 vol min/aver 0.336! load imb.: force 12.2% pme mesh/force 1.109 Step Time 28934000 57868.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64448e+03 2.43256e+04 1.78424e+04 2.00227e+02 3.43596e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58377e+04 -2.40460e+03 -2.58929e+05 6.13068e+02 -1.44434e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46255e+04 -8.98084e+04 1.01332e+06 2.92387e+02 -1.42463e+01 Constr. rmsd 3.02903e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 28934999 vol min/aver 0.347! load imb.: force 11.0% pme mesh/force 1.109 Step Time 28935000 57870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52843e+03 2.43960e+04 1.78420e+04 2.18083e+02 3.50070e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59410e+04 -1.58375e+03 -2.59994e+05 6.13764e+02 -1.44538e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47196e+04 -8.98181e+04 1.01323e+06 2.92891e+02 1.79997e+02 Constr. rmsd 2.88913e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 28935999 vol min/aver 0.358! load imb.: force 10.7% pme mesh/force 1.125 Step Time 28936000 57872.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57473e+03 2.43987e+04 1.78268e+04 2.10396e+02 3.55165e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61145e+04 -1.84784e+03 -2.59862e+05 6.34617e+02 -1.44398e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49225e+04 -8.94759e+04 1.01325e+06 2.93977e+02 3.63467e+01 Constr. rmsd 3.04135e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28936999 vol min/aver 0.349! load imb.: force 11.8% pme mesh/force 1.114 Step Time 28937000 57874.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47762e+03 2.44611e+04 1.77769e+04 1.64731e+02 3.50100e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62150e+04 -2.72886e+03 -2.58686e+05 5.98609e+02 -1.44220e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51841e+04 -8.90356e+04 1.01327e+06 2.95377e+02 1.78551e+02 Constr. rmsd 2.97320e-06 DD step 28937999 vol min/aver 0.341 load imb.: force 9.6% pme mesh/force 1.070 Step Time 28938000 57876.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56410e+03 2.44033e+04 1.79514e+04 1.72133e+02 3.51986e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62306e+04 -3.26261e+03 -2.57673e+05 5.82889e+02 -1.43511e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55609e+04 -8.79502e+04 1.01329e+06 2.97394e+02 2.26885e+02 Constr. rmsd 3.12300e-06 DD step 28938999 vol min/aver 0.359 load imb.: force 12.5% pme mesh/force 1.069 Step Time 28939000 57878.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61016e+03 2.47217e+04 1.79003e+04 1.79753e+02 3.51846e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62260e+04 -3.00286e+03 -2.57451e+05 6.25928e+02 -1.42671e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50331e+04 -8.76383e+04 1.01325e+06 2.94569e+02 -1.00059e+02 Constr. rmsd 3.03282e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28939999 vol min/aver 0.370! load imb.: force 12.1% pme mesh/force 1.109 Step Time 28940000 57880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46231e+03 2.42287e+04 1.78024e+04 2.05105e+02 3.56399e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62321e+04 -2.08574e+03 -2.59105e+05 6.69576e+02 -1.44027e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55563e+04 -8.84704e+04 1.01338e+06 2.97369e+02 2.38034e+02 Constr. rmsd 3.06421e-06 DD step 28940999 vol min/aver 0.340 load imb.: force 9.2% pme mesh/force 1.108 Step Time 28941000 57882.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43274e+03 2.43038e+04 1.77910e+04 1.93048e+02 3.55381e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61430e+04 -2.60190e+03 -2.57955e+05 6.08728e+02 -1.43530e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55360e+04 -8.79943e+04 1.01336e+06 2.97261e+02 2.70874e+02 Constr. rmsd 3.17856e-06 DD step 28941999 vol min/aver 0.344 load imb.: force 9.5% pme mesh/force 1.098 Step Time 28942000 57884.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61477e+03 2.42596e+04 1.78532e+04 1.68710e+02 3.39595e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63124e+04 -2.93125e+03 -2.58082e+05 6.59617e+02 -1.43749e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51443e+04 -8.86051e+04 1.01355e+06 2.95164e+02 -4.39544e+02 Constr. rmsd 3.07768e-06 DD step 28942999 vol min/aver 0.336 load imb.: force 12.8% pme mesh/force 1.077 Step Time 28943000 57886.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51440e+03 2.41517e+04 1.77784e+04 1.99896e+02 3.44031e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61513e+04 -2.55158e+03 -2.58650e+05 6.05015e+02 -1.44360e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49993e+04 -8.93608e+04 1.01348e+06 2.94388e+02 -1.98283e+02 Constr. rmsd 2.88292e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28943999 vol min/aver 0.336! load imb.: force 11.9% pme mesh/force 1.089 Step Time 28944000 57888.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40431e+03 2.45615e+04 1.79317e+04 2.24593e+02 3.42083e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60855e+04 -2.42772e+03 -2.58447e+05 6.10024e+02 -1.43637e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53321e+04 -8.83045e+04 1.01331e+06 2.96169e+02 -5.20599e+02 Constr. rmsd 3.05851e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28944999 vol min/aver 0.360! load imb.: force 10.6% pme mesh/force 1.115 Step Time 28945000 57890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49206e+03 2.46216e+04 1.80916e+04 1.85575e+02 3.42002e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60600e+04 -2.01406e+03 -2.59375e+05 6.33175e+02 -1.43885e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50125e+04 -8.88726e+04 1.01346e+06 2.94458e+02 1.38806e+02 Constr. rmsd 2.90024e-06 DD step 28945999 vol min/aver 0.352 load imb.: force 8.9% pme mesh/force 1.149 Step Time 28946000 57892.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67030e+03 2.43718e+04 1.79174e+04 2.15252e+02 3.50690e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60819e+04 -2.29190e+03 -2.58999e+05 6.67611e+02 -1.43859e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53225e+04 -8.85368e+04 1.01352e+06 2.96118e+02 2.51128e+02 Constr. rmsd 2.88722e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28946999 vol min/aver 0.348! load imb.: force 10.3% pme mesh/force 1.112 Step Time 28947000 57894.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64994e+03 2.46131e+04 1.80561e+04 1.68361e+02 3.36114e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59560e+04 -3.04465e+03 -2.58186e+05 6.36125e+02 -1.43790e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56255e+04 -8.81642e+04 1.01363e+06 2.97740e+02 -8.29188e+02 Constr. rmsd 2.94791e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 28947999 vol min/aver 0.345! load imb.: force 8.8% pme mesh/force 1.114 Step Time 28948000 57896.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48806e+03 2.47536e+04 1.80915e+04 1.46514e+02 3.54997e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59713e+04 -2.52055e+03 -2.58581e+05 6.23810e+02 -1.43477e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60640e+04 -8.74127e+04 1.01377e+06 3.00087e+02 9.03163e+01 Constr. rmsd 3.12588e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28948999 vol min/aver 0.353! load imb.: force 10.6% pme mesh/force 1.103 Step Time 28949000 57898.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.75679e+03 2.47322e+04 1.81430e+04 1.90194e+02 3.52622e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57927e+04 -2.11637e+03 -2.58315e+05 6.09532e+02 -1.42681e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57939e+04 -8.68868e+04 1.01375e+06 2.98641e+02 -4.98449e+02 Constr. rmsd 3.07735e-06 DD step 28949999 vol min/aver 0.368 load imb.: force 8.7% pme mesh/force 1.115 Step Time 28950000 57900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45705e+03 2.44354e+04 1.80773e+04 1.89096e+02 3.46337e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58558e+04 -2.25910e+03 -2.58704e+05 6.35934e+02 -1.43850e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52930e+04 -8.85565e+04 1.01393e+06 2.95960e+02 1.08651e+02 Constr. rmsd 3.10897e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28950999 vol min/aver 0.347! load imb.: force 9.9% pme mesh/force 1.094 Step Time 28951000 57902.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61786e+03 2.42450e+04 1.81624e+04 1.89242e+02 3.55150e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57328e+04 -1.86843e+03 -2.59800e+05 5.70485e+02 -1.44599e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57745e+04 -8.88249e+04 1.01407e+06 2.98537e+02 4.73975e+02 Constr. rmsd 3.02841e-06 DD step 28951999 vol min/aver 0.336 load imb.: force 10.8% pme mesh/force 1.105 Step Time 28952000 57904.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39506e+03 2.40268e+04 1.79135e+04 1.75473e+02 3.51134e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58324e+04 -1.98987e+03 -2.59526e+05 5.96319e+02 -1.45065e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52811e+04 -8.97835e+04 1.01402e+06 2.95896e+02 2.15830e+01 Constr. rmsd 2.87999e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28952999 vol min/aver 0.350! load imb.: force 10.7% pme mesh/force 1.111 Step Time 28953000 57906.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49131e+03 2.42722e+04 1.79051e+04 1.75695e+02 3.49986e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55843e+04 -2.20505e+03 -2.59579e+05 6.07586e+02 -1.45248e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46834e+04 -9.05650e+04 1.01409e+06 2.92697e+02 5.19408e+02 Constr. rmsd 3.03762e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28953999 vol min/aver 0.341! load imb.: force 9.1% pme mesh/force 1.118 Step Time 28954000 57908.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56200e+03 2.43947e+04 1.81355e+04 2.24334e+02 3.57258e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58298e+04 -2.23205e+03 -2.58641e+05 5.94460e+02 -1.43559e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48124e+04 -8.87469e+04 1.01402e+06 2.93388e+02 -5.31560e+01 Constr. rmsd 2.89875e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28954999 vol min/aver 0.357! load imb.: force 14.9% pme mesh/force 1.067 Step Time 28955000 57910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46345e+03 2.42782e+04 1.79812e+04 2.00285e+02 3.41551e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57889e+04 -2.27755e+03 -2.59465e+05 6.27482e+02 -1.44987e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58568e+04 -8.91306e+04 1.01395e+06 2.98977e+02 -7.19367e+01 Constr. rmsd 3.12085e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28955999 vol min/aver 0.366! load imb.: force 8.2% pme mesh/force 1.097 Step Time 28956000 57912.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63879e+03 2.42733e+04 1.78767e+04 1.83588e+02 3.39826e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60350e+04 -2.16229e+03 -2.59125e+05 6.50338e+02 -1.44231e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54340e+04 -8.87974e+04 1.01395e+06 2.96715e+02 1.13372e+02 Constr. rmsd 2.89020e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28956999 vol min/aver 0.352! load imb.: force 9.1% pme mesh/force 1.107 Step Time 28957000 57914.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41697e+03 2.42324e+04 1.79170e+04 1.75522e+02 3.46231e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60856e+04 -2.01262e+03 -2.59343e+05 5.95847e+02 -1.44470e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58259e+04 -8.86446e+04 1.01418e+06 2.98812e+02 -6.37661e+01 Constr. rmsd 3.07557e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28957999 vol min/aver 0.377! load imb.: force 9.4% pme mesh/force 1.108 Step Time 28958000 57916.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46710e+03 2.45583e+04 1.79494e+04 1.90180e+02 3.46706e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60030e+04 -2.05980e+03 -2.59620e+05 5.96114e+02 -1.44449e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48409e+04 -8.96080e+04 1.01423e+06 2.93540e+02 -4.23240e+02 Constr. rmsd 2.94805e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28958999 vol min/aver 0.354! load imb.: force 9.1% pme mesh/force 1.115 Step Time 28959000 57918.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64632e+03 2.46027e+04 1.78487e+04 2.00302e+02 3.47701e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58976e+04 -2.29113e+03 -2.58265e+05 5.99195e+02 -1.43284e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47503e+04 -8.85340e+04 1.01421e+06 2.93055e+02 1.10159e+02 Constr. rmsd 2.95853e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28959999 vol min/aver 0.341! load imb.: force 11.9% pme mesh/force 1.041 Step Time 28960000 57920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46606e+03 2.46950e+04 1.79988e+04 1.88748e+02 3.46527e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58889e+04 -1.62267e+03 -2.59043e+05 6.40144e+02 -1.43322e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58340e+04 -8.74882e+04 1.01420e+06 2.98856e+02 1.03241e+02 Constr. rmsd 3.02891e-06 DD step 28960999 vol min/aver 0.358 load imb.: force 9.9% pme mesh/force 1.129 Step Time 28961000 57922.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52500e+03 2.38873e+04 1.78424e+04 1.73050e+02 3.41360e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60158e+04 -2.49305e+03 -2.59069e+05 6.39211e+02 -1.45066e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46038e+04 -9.04620e+04 1.01418e+06 2.92271e+02 -1.22104e+02 Constr. rmsd 3.05759e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28961999 vol min/aver 0.358! load imb.: force 11.0% pme mesh/force 1.080 Step Time 28962000 57924.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33874e+03 2.43041e+04 1.79143e+04 2.15453e+02 3.45516e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58893e+04 -2.97358e+03 -2.58321e+05 6.02611e+02 -1.44575e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52242e+04 -8.93503e+04 1.01421e+06 2.95592e+02 -2.03410e+02 Constr. rmsd 3.03366e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28962999 vol min/aver 0.352! load imb.: force 10.2% pme mesh/force 1.093 Step Time 28963000 57926.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48113e+03 2.45543e+04 1.79421e+04 1.90102e+02 3.44657e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59152e+04 -2.48704e+03 -2.58673e+05 6.49593e+02 -1.43981e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55813e+04 -8.84001e+04 1.01440e+06 2.97503e+02 5.29351e+01 Constr. rmsd 3.07771e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 28963999 vol min/aver 0.366! load imb.: force 9.9% pme mesh/force 1.080 Step Time 28964000 57928.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39329e+03 2.44051e+04 1.78908e+04 1.73955e+02 3.48638e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60915e+04 -2.19813e+03 -2.59233e+05 6.40927e+02 -1.44349e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53467e+04 -8.90024e+04 1.01438e+06 2.96247e+02 3.60772e+02 Constr. rmsd 3.11173e-06 DD step 28964999 vol min/aver 0.346 load imb.: force 10.7% pme mesh/force 1.080 Step Time 28965000 57930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44258e+03 2.42857e+04 1.79383e+04 2.28528e+02 3.51064e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62019e+04 -2.06333e+03 -2.59341e+05 6.27549e+02 -1.44169e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49281e+04 -8.92408e+04 1.01442e+06 2.94007e+02 3.50154e+02 Constr. rmsd 3.02384e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28965999 vol min/aver 0.360! load imb.: force 10.1% pme mesh/force 1.158 Step Time 28966000 57932.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41654e+03 2.44350e+04 1.78103e+04 1.84947e+02 3.51064e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59501e+04 -2.22887e+03 -2.58775e+05 6.34619e+02 -1.44061e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50379e+04 -8.90234e+04 1.01435e+06 2.94594e+02 2.77061e+02 Constr. rmsd 3.01435e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28966999 vol min/aver 0.357! load imb.: force 10.9% pme mesh/force 1.089 Step Time 28967000 57934.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60227e+03 2.43311e+04 1.78283e+04 1.64889e+02 3.44339e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62483e+04 -3.04723e+03 -2.58782e+05 6.27889e+02 -1.44583e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50232e+04 -8.95600e+04 1.01453e+06 2.94516e+02 -2.61367e+02 Constr. rmsd 2.90930e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28967999 vol min/aver 0.362! load imb.: force 9.9% pme mesh/force 1.127 Step Time 28968000 57936.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47120e+03 2.40409e+04 1.77583e+04 2.24174e+02 3.40043e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62452e+04 -2.15781e+03 -2.59222e+05 6.35392e+02 -1.44605e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54723e+04 -8.91323e+04 1.01457e+06 2.96920e+02 4.62381e+01 Constr. rmsd 2.93419e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28968999 vol min/aver 0.361! load imb.: force 12.1% pme mesh/force 1.124 Step Time 28969000 57938.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50876e+03 2.41934e+04 1.80558e+04 1.48349e+02 3.46583e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60624e+04 -2.61688e+03 -2.59057e+05 6.34335e+02 -1.44605e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52962e+04 -8.93090e+04 1.01459e+06 2.95977e+02 -3.17134e+01 Constr. rmsd 3.05905e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 28969999 vol min/aver 0.367! load imb.: force 15.5% pme mesh/force 1.088 Step Time 28970000 57940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55732e+03 2.44027e+04 1.79690e+04 2.06523e+02 3.48898e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60629e+04 -2.52865e+03 -2.58738e+05 6.25121e+02 -1.43955e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52673e+04 -8.86873e+04 1.01469e+06 2.95823e+02 8.77041e+01 Constr. rmsd 2.85201e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 28970999 vol min/aver 0.357! load imb.: force 10.5% pme mesh/force 1.081 Step Time 28971000 57942.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57217e+03 2.41903e+04 1.80594e+04 2.09318e+02 3.46959e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56477e+04 -2.05784e+03 -2.58990e+05 6.24971e+02 -1.44274e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52689e+04 -8.90055e+04 1.01460e+06 2.95831e+02 1.75505e+02 Constr. rmsd 3.02948e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 28971999 vol min/aver 0.352! load imb.: force 11.5% pme mesh/force 1.056 Step Time 28972000 57944.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62895e+03 2.48175e+04 1.80006e+04 1.85936e+02 3.44295e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56479e+04 -2.64291e+03 -2.57970e+05 6.12094e+02 -1.43277e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53161e+04 -8.79611e+04 1.01460e+06 2.96084e+02 -3.49438e+02 Constr. rmsd 3.03043e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28972999 vol min/aver 0.358! load imb.: force 14.3% pme mesh/force 1.103 Step Time 28973000 57946.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50754e+03 2.45403e+04 1.79018e+04 1.93613e+02 3.37728e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57037e+04 -2.48413e+03 -2.58910e+05 6.86840e+02 -1.44483e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46827e+04 -8.97998e+04 1.01460e+06 2.92693e+02 -2.61615e+02 Constr. rmsd 3.01005e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28973999 vol min/aver 0.342! load imb.: force 10.6% pme mesh/force 1.080 Step Time 28974000 57948.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58105e+03 2.41431e+04 1.79380e+04 1.95145e+02 3.48715e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57964e+04 -2.36957e+03 -2.59002e+05 6.17022e+02 -1.44614e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53946e+04 -8.92191e+04 1.01488e+06 2.96504e+02 1.03651e+01 Constr. rmsd 2.88900e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28974999 vol min/aver 0.352! load imb.: force 10.5% pme mesh/force 1.102 Step Time 28975000 57950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39151e+03 2.43925e+04 1.78205e+04 1.86020e+02 3.48148e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56719e+04 -2.27381e+03 -2.58576e+05 6.34579e+02 -1.44272e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48385e+04 -8.94330e+04 1.01479e+06 2.93527e+02 5.16015e+02 Constr. rmsd 3.08031e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28975999 vol min/aver 0.367! load imb.: force 10.6% pme mesh/force 1.079 Step Time 28976000 57952.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42080e+03 2.46766e+04 1.79343e+04 1.75307e+02 3.42704e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58295e+04 -2.50829e+03 -2.58184e+05 6.11538e+02 -1.43617e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47989e+04 -8.88179e+04 1.01500e+06 2.93315e+02 -4.92203e+01 Constr. rmsd 2.94986e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28976999 vol min/aver 0.371! load imb.: force 9.6% pme mesh/force 1.126 Step Time 28977000 57954.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45510e+03 2.38145e+04 1.79155e+04 1.96309e+02 3.48798e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56876e+04 -2.53999e+03 -2.59287e+05 6.16293e+02 -1.45654e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47685e+04 -9.08853e+04 1.01491e+06 2.93153e+02 4.46407e+01 Constr. rmsd 2.99686e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28977999 vol min/aver 0.351! load imb.: force 11.9% pme mesh/force 1.073 Step Time 28978000 57956.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27028e+03 2.42237e+04 1.80705e+04 1.63938e+02 3.48918e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58218e+04 -2.22459e+03 -2.59845e+05 6.38799e+02 -1.45391e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46669e+04 -9.07241e+04 1.01524e+06 2.92608e+02 4.21267e+02 Constr. rmsd 2.84566e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 28978999 vol min/aver 0.365! load imb.: force 10.3% pme mesh/force 1.117 Step Time 28979000 57958.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45296e+03 2.38935e+04 1.82332e+04 1.83567e+02 3.50352e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57039e+04 -1.95156e+03 -2.59979e+05 6.20573e+02 -1.45339e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49705e+04 -9.03685e+04 1.01506e+06 2.94234e+02 6.34348e+01 Constr. rmsd 2.93878e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28979999 vol min/aver 0.368! load imb.: force 12.1% pme mesh/force 1.138 Step Time 28980000 57960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50473e+03 2.39817e+04 1.80922e+04 1.76095e+02 3.44869e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56406e+04 -2.46721e+03 -2.58860e+05 5.83876e+02 -1.44899e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50081e+04 -8.98908e+04 1.01506e+06 2.94435e+02 -1.80736e+02 Constr. rmsd 2.96163e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28980999 vol min/aver 0.368! load imb.: force 10.9% pme mesh/force 1.089 Step Time 28981000 57962.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46264e+03 2.43509e+04 1.79543e+04 1.62733e+02 3.37252e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57723e+04 -2.75864e+03 -2.57903e+05 6.39082e+02 -1.43948e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50021e+04 -8.89454e+04 1.01508e+06 2.94403e+02 -5.42173e+02 Constr. rmsd 3.02065e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28981999 vol min/aver 0.358! load imb.: force 9.4% pme mesh/force 1.088 Step Time 28982000 57964.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44936e+03 2.42326e+04 1.79711e+04 1.75969e+02 3.51756e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57238e+04 -2.55741e+03 -2.57990e+05 6.15362e+02 -1.43861e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54992e+04 -8.83620e+04 1.01502e+06 2.97063e+02 3.02237e+02 Constr. rmsd 2.99380e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28982999 vol min/aver 0.376! load imb.: force 8.0% pme mesh/force 1.081 Step Time 28983000 57966.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45974e+03 2.44903e+04 1.77675e+04 2.54187e+02 3.52296e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58774e+04 -3.13670e+03 -2.57253e+05 6.42843e+02 -1.43374e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57423e+04 -8.76322e+04 1.01501e+06 2.98365e+02 -2.80471e+02 Constr. rmsd 2.98015e-06 DD step 28983999 vol min/aver 0.366 load imb.: force 9.6% pme mesh/force 1.075 Step Time 28984000 57968.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39187e+03 2.45080e+04 1.78109e+04 2.28963e+02 3.44361e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58180e+04 -2.49946e+03 -2.57907e+05 6.33413e+02 -1.43571e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56076e+04 -8.79637e+04 1.01507e+06 2.97644e+02 -2.32499e+02 Constr. rmsd 2.97995e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28984999 vol min/aver 0.355! load imb.: force 14.4% pme mesh/force 1.058 Step Time 28985000 57970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62864e+03 2.42607e+04 1.79719e+04 1.77656e+02 3.38374e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58760e+04 -1.85463e+03 -2.59227e+05 6.15288e+02 -1.44168e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57098e+04 -8.84580e+04 1.01508e+06 2.98191e+02 6.30260e+01 Constr. rmsd 3.09752e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 28985999 vol min/aver 0.386! load imb.: force 9.2% pme mesh/force 1.086 Step Time 28986000 57972.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58170e+03 2.42566e+04 1.80107e+04 1.97914e+02 3.62035e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57755e+04 -1.81163e+03 -2.59075e+05 6.42173e+02 -1.43802e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54591e+04 -8.83431e+04 1.01508e+06 2.96849e+02 5.46147e+02 Constr. rmsd 3.09600e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28986999 vol min/aver 0.372! load imb.: force 12.2% pme mesh/force 1.101 Step Time 28987000 57974.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55651e+03 2.45911e+04 1.80309e+04 1.65170e+02 3.57698e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56834e+04 -1.53007e+03 -2.58976e+05 6.28719e+02 -1.43273e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54996e+04 -8.77739e+04 1.01517e+06 2.97066e+02 2.50146e+02 Constr. rmsd 3.07609e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28987999 vol min/aver 0.349! load imb.: force 9.5% pme mesh/force 1.096 Step Time 28988000 57976.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49138e+03 2.45735e+04 1.78244e+04 1.72647e+02 3.57691e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56608e+04 -3.33834e+03 -2.56786e+05 5.99814e+02 -1.43225e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57665e+04 -8.74582e+04 1.01505e+06 2.98494e+02 -6.37133e+02 Constr. rmsd 3.01681e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 28988999 vol min/aver 0.348! load imb.: force 12.0% pme mesh/force 1.027 Step Time 28989000 57978.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53759e+03 2.42176e+04 1.78572e+04 1.66387e+02 3.41765e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58219e+04 -2.37327e+03 -2.58826e+05 6.34065e+02 -1.44547e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56538e+04 -8.88935e+04 1.01525e+06 2.97891e+02 -4.51211e+01 Constr. rmsd 3.02282e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28989999 vol min/aver 0.296! load imb.: force 11.7% pme mesh/force 1.116 Step Time 28990000 57980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53433e+03 2.47163e+04 1.79391e+04 1.59490e+02 3.41653e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60243e+04 -2.35164e+03 -2.58327e+05 6.94314e+02 -1.43194e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58209e+04 -8.73731e+04 1.01522e+06 2.98786e+02 -2.42661e+02 Constr. rmsd 3.00163e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28990999 vol min/aver 0.307! load imb.: force 13.4% pme mesh/force 1.047 Step Time 28991000 57982.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45220e+03 2.45780e+04 1.78071e+04 1.90164e+02 3.43798e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60390e+04 -2.52654e+03 -2.58315e+05 6.50080e+02 -1.43687e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54846e+04 -8.82025e+04 1.01532e+06 2.96986e+02 -1.22241e+02 Constr. rmsd 3.14523e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28991999 vol min/aver 0.327! load imb.: force 9.0% pme mesh/force 1.123 Step Time 28992000 57984.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44518e+03 2.45287e+04 1.76920e+04 1.98831e+02 3.40104e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59076e+04 -2.61662e+03 -2.58598e+05 6.38462e+02 -1.44402e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63327e+04 -8.80697e+04 1.01525e+06 3.01525e+02 -4.24690e+01 Constr. rmsd 3.14737e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28992999 vol min/aver 0.329! load imb.: force 8.4% pme mesh/force 1.155 Step Time 28993000 57986.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60024e+03 2.42123e+04 1.78504e+04 1.78820e+02 3.38234e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61826e+04 -1.82936e+03 -2.59239e+05 6.54600e+02 -1.44007e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51323e+04 -8.88751e+04 1.01524e+06 2.95100e+02 2.48571e+02 Constr. rmsd 3.06001e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 28993999 vol min/aver 0.331! load imb.: force 11.6% pme mesh/force 1.049 Step Time 28994000 57988.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60137e+03 2.45763e+04 1.78928e+04 1.63401e+02 3.46211e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60712e+04 -2.25884e+03 -2.58893e+05 6.24183e+02 -1.43761e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55780e+04 -8.81827e+04 1.01535e+06 2.97485e+02 -6.85684e+02 Constr. rmsd 3.00017e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28994999 vol min/aver 0.322! load imb.: force 11.9% pme mesh/force 1.097 Step Time 28995000 57990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47430e+03 2.44620e+04 1.80476e+04 1.70398e+02 3.39687e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58633e+04 -2.67881e+03 -2.57595e+05 5.80373e+02 -1.43279e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55054e+04 -8.77732e+04 1.01545e+06 2.97097e+02 1.76200e+02 Constr. rmsd 2.89695e-06 DD step 28995999 vol min/aver 0.319 load imb.: force 8.4% pme mesh/force 1.113 Step Time 28996000 57992.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44994e+03 2.45233e+04 1.79715e+04 1.77418e+02 3.40319e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59712e+04 -2.17680e+03 -2.57869e+05 6.69054e+02 -1.42880e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56399e+04 -8.72400e+04 1.01532e+06 2.97817e+02 -6.12481e+01 Constr. rmsd 3.19516e-06 DD step 28996999 vol min/aver 0.331 load imb.: force 11.5% pme mesh/force 1.097 Step Time 28997000 57994.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61528e+03 2.44843e+04 1.79080e+04 1.89032e+02 3.50381e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61349e+04 -2.08485e+03 -2.58772e+05 6.08324e+02 -1.43414e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57923e+04 -8.76214e+04 1.01542e+06 2.98633e+02 -3.13707e+01 Constr. rmsd 2.94173e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28997999 vol min/aver 0.344! load imb.: force 11.6% pme mesh/force 1.089 Step Time 28998000 57996.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69242e+03 2.42788e+04 1.79917e+04 1.83609e+02 3.49055e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62021e+04 -2.32010e+03 -2.59092e+05 6.59801e+02 -1.43914e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56218e+04 -8.82918e+04 1.01559e+06 2.97720e+02 -3.36932e+02 Constr. rmsd 3.15321e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28998999 vol min/aver 0.323! load imb.: force 13.1% pme mesh/force 1.053 Step Time 28999000 57998.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52902e+03 2.45492e+04 1.79003e+04 2.07915e+02 3.50373e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61643e+04 -2.25406e+03 -2.59155e+05 6.24910e+02 -1.43930e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57199e+04 -8.82102e+04 1.01564e+06 2.98245e+02 3.68312e+02 Constr. rmsd 3.18433e-06 DD step 28999999 vol min/aver 0.316 load imb.: force 14.5% pme mesh/force 1.090 Step Time 29000000 58000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45739e+03 2.42974e+04 1.76806e+04 1.69705e+02 3.44665e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63032e+04 -2.08404e+03 -2.59510e+05 6.29693e+02 -1.44609e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51194e+04 -8.94899e+04 1.01559e+06 2.95030e+02 1.89752e+02 Constr. rmsd 2.94923e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29000999 vol min/aver 0.318! load imb.: force 15.2% pme mesh/force 1.062 Step Time 29001000 58002.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44559e+03 2.42975e+04 1.77518e+04 1.82899e+02 3.34582e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60918e+04 -2.23461e+03 -2.59327e+05 6.31294e+02 -1.44815e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48791e+04 -8.99357e+04 1.01552e+06 2.93744e+02 -4.25621e+02 Constr. rmsd 3.01276e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29001999 vol min/aver 0.331! load imb.: force 10.1% pme mesh/force 1.095 Step Time 29002000 58004.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53685e+03 2.42221e+04 1.79761e+04 1.64468e+02 3.56144e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59940e+04 -2.69848e+03 -2.57929e+05 6.71392e+02 -1.43501e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50707e+04 -8.84305e+04 1.01562e+06 2.94770e+02 2.04366e+02 Constr. rmsd 3.04786e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29002999 vol min/aver 0.340! load imb.: force 10.9% pme mesh/force 1.099 Step Time 29003000 58006.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59887e+03 2.46215e+04 1.80207e+04 2.01795e+02 3.37880e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59144e+04 -2.59671e+03 -2.58124e+05 6.05024e+02 -1.43380e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61378e+04 -8.72419e+04 1.01574e+06 3.00482e+02 -2.95243e+02 Constr. rmsd 3.07798e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29003999 vol min/aver 0.301! load imb.: force 10.4% pme mesh/force 1.094 Step Time 29004000 58008.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45791e+03 2.42980e+04 1.81793e+04 1.74680e+02 3.39675e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58361e+04 -2.32967e+03 -2.58653e+05 6.41472e+02 -1.43999e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59155e+04 -8.80832e+04 1.01569e+06 2.99292e+02 5.71168e+01 Constr. rmsd 3.10538e-06 DD step 29004999 vol min/aver 0.315 load imb.: force 7.9% pme mesh/force 1.153 Step Time 29005000 58010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47220e+03 2.45314e+04 1.81620e+04 1.90261e+02 3.49979e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58247e+04 -2.59291e+03 -2.57688e+05 6.70155e+02 -1.42930e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60934e+04 -8.68366e+04 1.01586e+06 3.00244e+02 3.06908e+02 Constr. rmsd 3.23678e-06 DD step 29005999 vol min/aver 0.318 load imb.: force 10.6% pme mesh/force 1.105 Step Time 29006000 58012.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52332e+03 2.42072e+04 1.79424e+04 2.02343e+02 3.50832e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59360e+04 -2.00348e+03 -2.58488e+05 6.02132e+02 -1.43570e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57336e+04 -8.78366e+04 1.01587e+06 2.98318e+02 -2.98421e+02 Constr. rmsd 3.04058e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29006999 vol min/aver 0.321! load imb.: force 12.1% pme mesh/force 1.062 Step Time 29007000 58014.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32308e+03 2.43087e+04 1.79843e+04 1.70751e+02 3.41450e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59778e+04 -1.64373e+03 -2.59095e+05 6.21803e+02 -1.43938e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47520e+04 -8.91862e+04 1.01598e+06 2.93064e+02 2.22367e+01 Constr. rmsd 2.94897e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29007999 vol min/aver 0.316! load imb.: force 9.6% pme mesh/force 1.111 Step Time 29008000 58016.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41100e+03 2.45706e+04 1.79573e+04 1.86581e+02 3.50581e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58410e+04 -2.30059e+03 -2.58686e+05 6.19453e+02 -1.43895e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54142e+04 -8.84805e+04 1.01590e+06 2.96608e+02 -8.02409e+01 Constr. rmsd 3.05023e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29008999 vol min/aver 0.304! load imb.: force 16.6% pme mesh/force 1.055 Step Time 29009000 58018.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37992e+03 2.43711e+04 1.80213e+04 2.10178e+02 3.48024e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57304e+04 -2.75150e+03 -2.58072e+05 6.40286e+02 -1.43990e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48550e+04 -8.91353e+04 1.01606e+06 2.93616e+02 -1.86715e+02 Constr. rmsd 3.05192e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29009999 vol min/aver 0.315! load imb.: force 9.9% pme mesh/force 1.108 Step Time 29010000 58020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54786e+03 2.44454e+04 1.78930e+04 1.84182e+02 3.46837e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61804e+04 -2.72316e+03 -2.58545e+05 6.06239e+02 -1.43942e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53129e+04 -8.86294e+04 1.01620e+06 2.96066e+02 -1.22338e+02 Constr. rmsd 2.96296e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29010999 vol min/aver 0.317! load imb.: force 9.4% pme mesh/force 1.083 Step Time 29011000 58022.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53667e+03 2.42607e+04 1.79826e+04 1.72549e+02 3.51521e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60981e+04 -2.67533e+03 -2.58238e+05 6.29751e+02 -1.43718e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57170e+04 -8.80007e+04 1.01609e+06 2.98230e+02 -1.80904e+02 Constr. rmsd 3.01696e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29011999 vol min/aver 0.336! load imb.: force 9.5% pme mesh/force 1.096 Step Time 29012000 58024.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61165e+03 2.44114e+04 1.79738e+04 1.81785e+02 3.39316e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60418e+04 -2.04555e+03 -2.59207e+05 6.23836e+02 -1.44016e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55913e+04 -8.84242e+04 1.01618e+06 2.97557e+02 -1.22568e+01 Constr. rmsd 3.10786e-06 DD step 29012999 vol min/aver 0.343 load imb.: force 9.1% pme mesh/force 1.091 Step Time 29013000 58026.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45369e+03 2.44011e+04 1.80788e+04 2.09836e+02 3.35428e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61232e+04 -2.74484e+03 -2.58406e+05 6.34089e+02 -1.43896e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53657e+04 -8.85305e+04 1.01623e+06 2.96349e+02 -1.45491e+02 Constr. rmsd 3.12031e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29013999 vol min/aver 0.343! load imb.: force 10.2% pme mesh/force 1.102 Step Time 29014000 58028.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53920e+03 2.39188e+04 1.78828e+04 1.85838e+02 3.56387e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63055e+04 -1.49775e+03 -2.60393e+05 6.32832e+02 -1.44862e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48319e+04 -9.00304e+04 1.01622e+06 2.93492e+02 6.26206e+02 Constr. rmsd 3.07430e-06 DD step 29014999 vol min/aver 0.354 load imb.: force 9.2% pme mesh/force 1.103 Step Time 29015000 58030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35396e+03 2.41558e+04 1.80641e+04 1.81336e+02 3.48361e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62474e+04 -1.98080e+03 -2.59355e+05 6.26370e+02 -1.44224e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44795e+04 -8.97443e+04 1.01602e+06 2.91605e+02 3.98297e+02 Constr. rmsd 3.00777e-06 DD step 29015999 vol min/aver 0.332 load imb.: force 8.7% pme mesh/force 1.113 Step Time 29016000 58032.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53945e+03 2.42907e+04 1.79316e+04 1.86235e+02 3.51167e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65398e+04 -2.41223e+03 -2.59235e+05 6.63416e+02 -1.43984e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57181e+04 -8.82663e+04 1.01609e+06 2.98235e+02 1.97386e+02 Constr. rmsd 2.92171e-06 DD step 29016999 vol min/aver 0.342 load imb.: force 9.3% pme mesh/force 1.091 Step Time 29017000 58034.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47529e+03 2.43273e+04 1.78978e+04 2.08879e+02 3.52087e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62308e+04 -2.31994e+03 -2.57762e+05 6.12030e+02 -1.42809e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56360e+04 -8.71733e+04 1.01607e+06 2.97796e+02 2.16109e+02 Constr. rmsd 3.00357e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29017999 vol min/aver 0.334! load imb.: force 10.6% pme mesh/force 1.107 Step Time 29018000 58036.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34839e+03 2.42566e+04 1.79052e+04 1.52615e+02 3.47350e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60975e+04 -2.28523e+03 -2.58712e+05 6.68522e+02 -1.44095e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57346e+04 -8.83602e+04 1.01613e+06 2.98324e+02 -3.18406e+02 Constr. rmsd 2.90262e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 29018999 vol min/aver 0.336! load imb.: force 11.1% pme mesh/force 1.115 Step Time 29019000 58038.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41982e+03 2.45085e+04 1.80312e+04 2.11543e+02 3.53661e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59812e+04 -2.09055e+03 -2.59544e+05 6.70932e+02 -1.44275e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47486e+04 -8.95261e+04 1.01620e+06 2.93046e+02 5.51317e+02 Constr. rmsd 2.92449e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29019999 vol min/aver 0.337! load imb.: force 8.4% pme mesh/force 1.064 Step Time 29020000 58040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52721e+03 2.37115e+04 1.78819e+04 2.09924e+02 3.48452e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60509e+04 -1.82245e+03 -2.59344e+05 6.19944e+02 -1.44681e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50174e+04 -8.96633e+04 1.01616e+06 2.94485e+02 -2.48361e+01 Constr. rmsd 3.10477e-06 DD step 29020999 vol min/aver 0.351 load imb.: force 12.1% pme mesh/force 1.098 Step Time 29021000 58042.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56745e+03 2.40247e+04 1.78600e+04 1.69334e+02 3.48910e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59064e+04 -2.07501e+03 -2.58784e+05 6.23602e+02 -1.44218e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51404e+04 -8.90776e+04 1.01610e+06 2.95143e+02 -4.62805e+02 Constr. rmsd 3.07743e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29021999 vol min/aver 0.310! load imb.: force 12.8% pme mesh/force 1.103 Step Time 29022000 58044.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46581e+03 2.40118e+04 1.78195e+04 2.26914e+02 3.39601e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59002e+04 -2.18988e+03 -2.59406e+05 6.33946e+02 -1.45142e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52012e+04 -8.99407e+04 1.01624e+06 2.95469e+02 -2.14344e+02 Constr. rmsd 3.00758e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29022999 vol min/aver 0.322! load imb.: force 10.1% pme mesh/force 1.077 Step Time 29023000 58046.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66652e+03 2.44902e+04 1.78994e+04 1.67702e+02 3.45376e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60422e+04 -2.19776e+03 -2.58850e+05 6.19897e+02 -1.43708e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53060e+04 -8.84025e+04 1.01650e+06 2.96030e+02 1.08361e+02 Constr. rmsd 2.94085e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29023999 vol min/aver 0.330! load imb.: force 12.8% pme mesh/force 1.067 Step Time 29024000 58048.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44955e+03 2.46473e+04 1.79161e+04 1.88367e+02 3.37234e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60148e+04 -2.88459e+03 -2.58127e+05 6.09763e+02 -1.43813e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53235e+04 -8.84894e+04 1.01649e+06 2.96123e+02 -5.12702e+02 Constr. rmsd 3.07254e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29024999 vol min/aver 0.341! load imb.: force 10.9% pme mesh/force 1.100 Step Time 29025000 58050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45821e+03 2.41147e+04 1.79758e+04 2.09994e+02 3.43169e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59328e+04 -1.93502e+03 -2.59345e+05 6.11305e+02 -1.44545e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50295e+04 -8.95158e+04 1.01656e+06 2.94549e+02 1.06342e+02 Constr. rmsd 3.09697e-06 DD step 29025999 vol min/aver 0.336 load imb.: force 11.0% pme mesh/force 1.094 Step Time 29026000 58052.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64905e+03 2.43704e+04 1.80170e+04 1.93192e+02 3.51507e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63513e+04 -2.39849e+03 -2.59230e+05 6.46781e+02 -1.43886e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55739e+04 -8.83123e+04 1.01661e+06 2.97463e+02 -1.39149e+02 Constr. rmsd 3.08839e-06 DD step 29026999 vol min/aver 0.345 load imb.: force 9.2% pme mesh/force 1.070 Step Time 29027000 58054.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57167e+03 2.40594e+04 1.78883e+04 1.60694e+02 3.35363e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59930e+04 -1.43848e+03 -2.60120e+05 5.94583e+02 -1.44937e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54486e+04 -8.94886e+04 1.01662e+06 2.96793e+02 7.03993e+01 Constr. rmsd 3.02355e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29027999 vol min/aver 0.353! load imb.: force 8.2% pme mesh/force 1.081 Step Time 29028000 58056.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44970e+03 2.41830e+04 1.80788e+04 1.94366e+02 3.38832e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61221e+04 -2.71400e+03 -2.58653e+05 6.04617e+02 -1.44347e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50026e+04 -8.93439e+04 1.01657e+06 2.94406e+02 -1.80862e+02 Constr. rmsd 2.89273e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29028999 vol min/aver 0.371! load imb.: force 11.3% pme mesh/force 1.077 Step Time 29029000 58058.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57642e+03 2.42571e+04 1.78198e+04 1.78407e+02 3.39268e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60797e+04 -2.47618e+03 -2.59401e+05 6.45415e+02 -1.44928e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57767e+04 -8.91516e+04 1.01677e+06 2.98549e+02 -1.74911e+02 Constr. rmsd 3.13023e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29029999 vol min/aver 0.360! load imb.: force 12.4% pme mesh/force 1.058 Step Time 29030000 58060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59660e+03 2.40903e+04 1.78270e+04 1.45526e+02 3.39881e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60188e+04 -2.70594e+03 -2.58508e+05 6.14569e+02 -1.44522e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60792e+04 -8.84432e+04 1.01673e+06 3.00168e+02 -2.46436e+02 Constr. rmsd 2.92063e-06 DD step 29030999 vol min/aver 0.357 load imb.: force 13.1% pme mesh/force 1.141 Step Time 29031000 58062.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50791e+03 2.44085e+04 1.79640e+04 1.95535e+02 3.46797e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58862e+04 -2.16545e+03 -2.58996e+05 6.56490e+02 -1.44075e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47094e+04 -8.93655e+04 1.01697e+06 2.92836e+02 7.40975e+01 Constr. rmsd 3.05824e-06 DD step 29031999 vol min/aver 0.375 load imb.: force 11.8% pme mesh/force 1.093 Step Time 29032000 58064.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42749e+03 2.43032e+04 1.79415e+04 2.13481e+02 3.48381e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57116e+04 -2.20187e+03 -2.58349e+05 6.12764e+02 -1.43857e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59336e+04 -8.79236e+04 1.01678e+06 2.99389e+02 2.08225e+02 Constr. rmsd 2.95187e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29032999 vol min/aver 0.358! load imb.: force 9.4% pme mesh/force 1.101 Step Time 29033000 58066.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66527e+03 2.48686e+04 1.77818e+04 1.89756e+02 3.44486e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60600e+04 -2.37628e+03 -2.58381e+05 6.80905e+02 -1.43066e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59242e+04 -8.71422e+04 1.01694e+06 2.99339e+02 -4.78186e+01 Constr. rmsd 3.03340e-06 DD step 29033999 vol min/aver 0.358 load imb.: force 7.7% pme mesh/force 1.132 Step Time 29034000 58068.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50019e+03 2.44734e+04 1.77204e+04 1.93546e+02 3.50349e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60064e+04 -1.90325e+03 -2.59095e+05 6.18354e+02 -1.43983e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56226e+04 -8.83603e+04 1.01692e+06 2.97724e+02 6.59435e+02 Constr. rmsd 2.99137e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29034999 vol min/aver 0.360! load imb.: force 10.8% pme mesh/force 1.140 Step Time 29035000 58070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55404e+03 2.47784e+04 1.78649e+04 2.04662e+02 3.40848e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58929e+04 -2.29038e+03 -2.58518e+05 6.31825e+02 -1.43474e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52589e+04 -8.82148e+04 1.01703e+06 2.95777e+02 -2.78241e+02 Constr. rmsd 3.01085e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29035999 vol min/aver 0.325! load imb.: force 11.6% pme mesh/force 1.116 Step Time 29036000 58072.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47863e+03 2.38442e+04 1.79727e+04 1.76658e+02 3.40395e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60154e+04 -2.47637e+03 -2.58929e+05 6.32709e+02 -1.44881e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50217e+04 -8.98595e+04 1.01698e+06 2.94508e+02 9.96325e-01 Constr. rmsd 2.95658e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29036999 vol min/aver 0.331! load imb.: force 11.7% pme mesh/force 1.095 Step Time 29037000 58074.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41164e+03 2.40390e+04 1.78428e+04 2.12830e+02 3.59062e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60670e+04 -2.32441e+03 -2.59713e+05 6.10901e+02 -1.45263e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49601e+04 -9.03029e+04 1.01708e+06 2.94178e+02 -2.56303e+02 Constr. rmsd 2.93239e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29037999 vol min/aver 0.335! load imb.: force 15.3% pme mesh/force 1.101 Step Time 29038000 58076.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56061e+03 2.40947e+04 1.78102e+04 1.86068e+02 3.40619e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61994e+04 -2.14130e+03 -2.60233e+05 6.38360e+02 -1.45479e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.39696e+04 -9.15093e+04 1.01725e+06 2.88877e+02 1.55045e+02 Constr. rmsd 2.90534e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 29038999 vol min/aver 0.339! load imb.: force 11.3% pme mesh/force 1.060 Step Time 29039000 58078.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37325e+03 2.39443e+04 1.76864e+04 2.02966e+02 3.47597e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61336e+04 -2.18325e+03 -2.60668e+05 6.29936e+02 -1.46405e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50286e+04 -9.13761e+04 1.01739e+06 2.94544e+02 2.68288e+02 Constr. rmsd 3.05911e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29039999 vol min/aver 0.344! load imb.: force 9.5% pme mesh/force 1.081 Step Time 29040000 58080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41350e+03 2.40352e+04 1.78944e+04 1.61210e+02 3.47456e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61631e+04 -2.43062e+03 -2.60116e+05 5.78486e+02 -1.45826e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49953e+04 -9.08306e+04 1.01740e+06 2.94366e+02 -3.45360e+02 Constr. rmsd 3.04754e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29040999 vol min/aver 0.339! load imb.: force 10.8% pme mesh/force 1.112 Step Time 29041000 58082.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44575e+03 2.44622e+04 1.79975e+04 1.70791e+02 3.53659e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63063e+04 -2.33302e+03 -2.59651e+05 6.36347e+02 -1.44429e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49503e+04 -8.94785e+04 1.01750e+06 2.94125e+02 1.70347e+02 Constr. rmsd 3.04293e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 29041999 vol min/aver 0.351! load imb.: force 12.4% pme mesh/force 1.095 Step Time 29042000 58084.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56558e+03 2.44408e+04 1.78387e+04 1.80556e+02 3.47448e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60804e+04 -2.10372e+03 -2.59468e+05 5.96606e+02 -1.44394e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53128e+04 -8.90816e+04 1.01750e+06 2.96066e+02 7.41610e+00 Constr. rmsd 3.09062e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29042999 vol min/aver 0.344! load imb.: force 10.8% pme mesh/force 1.089 Step Time 29043000 58086.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41632e+03 2.40848e+04 1.76967e+04 2.01401e+02 3.47643e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63035e+04 -2.57289e+03 -2.59600e+05 6.34572e+02 -1.45359e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53050e+04 -9.00539e+04 1.01740e+06 2.96024e+02 3.01505e+02 Constr. rmsd 3.10425e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29043999 vol min/aver 0.356! load imb.: force 10.7% pme mesh/force 1.069 Step Time 29044000 58088.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35425e+03 2.45044e+04 1.79070e+04 1.89495e+02 3.59381e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63721e+04 -2.07332e+03 -2.59493e+05 6.27246e+02 -1.44018e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58252e+04 -8.81928e+04 1.01756e+06 2.98809e+02 2.93085e+02 Constr. rmsd 3.08461e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29044999 vol min/aver 0.367! load imb.: force 11.0% pme mesh/force 1.107 Step Time 29045000 58090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56825e+03 2.46102e+04 1.79861e+04 2.04770e+02 3.47016e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63416e+04 -2.12499e+03 -2.59382e+05 6.37112e+02 -1.43689e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64862e+04 -8.72025e+04 1.01762e+06 3.02346e+02 1.01222e+03 Constr. rmsd 3.11729e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 29045999 vol min/aver 0.345! load imb.: force 9.6% pme mesh/force 1.095 Step Time 29046000 58092.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53482e+03 2.46980e+04 1.79062e+04 1.84258e+02 3.46420e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61125e+04 -2.97226e+03 -2.58308e+05 6.13263e+02 -1.43767e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52486e+04 -8.85188e+04 1.01761e+06 2.95723e+02 -4.16240e+02 Constr. rmsd 2.91224e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29046999 vol min/aver 0.354! load imb.: force 11.4% pme mesh/force 1.051 Step Time 29047000 58094.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39310e+03 2.40230e+04 1.78996e+04 1.75743e+02 3.40775e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61188e+04 -2.60693e+03 -2.58393e+05 6.50304e+02 -1.44331e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52146e+04 -8.91169e+04 1.01756e+06 2.95540e+02 -2.03327e+02 Constr. rmsd 2.89794e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29047999 vol min/aver 0.345! load imb.: force 11.2% pme mesh/force 1.086 Step Time 29048000 58096.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55912e+03 2.43817e+04 1.80815e+04 2.19073e+02 3.49341e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60758e+04 -2.49713e+03 -2.58674e+05 6.38331e+02 -1.43722e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51440e+04 -8.85783e+04 1.01753e+06 2.95163e+02 -3.18033e+02 Constr. rmsd 2.99638e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29048999 vol min/aver 0.339! load imb.: force 9.3% pme mesh/force 1.098 Step Time 29049000 58098.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71660e+03 2.46906e+04 1.80494e+04 1.66978e+02 3.53844e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62480e+04 -2.08934e+03 -2.58710e+05 6.44959e+02 -1.42744e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53631e+04 -8.73807e+04 1.01755e+06 2.96335e+02 2.09597e+02 Constr. rmsd 3.02873e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29049999 vol min/aver 0.350! load imb.: force 9.5% pme mesh/force 1.103 Step Time 29050000 58100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59484e+03 2.44085e+04 1.80889e+04 1.60924e+02 3.63327e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63391e+04 -2.63089e+03 -2.59409e+05 6.50080e+02 -1.44164e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54225e+04 -8.87419e+04 1.01767e+06 2.96653e+02 2.37006e+02 Constr. rmsd 2.85490e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29050999 vol min/aver 0.363! load imb.: force 8.9% pme mesh/force 1.105 Step Time 29051000 58102.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39391e+03 2.44153e+04 1.80339e+04 1.99799e+02 3.56098e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60340e+04 -1.69943e+03 -2.59395e+05 6.22875e+02 -1.43833e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52995e+04 -8.85339e+04 1.01759e+06 2.95995e+02 3.96505e+02 Constr. rmsd 2.88827e-06 DD step 29051999 vol min/aver 0.343 load imb.: force 12.3% pme mesh/force 1.088 Step Time 29052000 58104.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66027e+03 2.41330e+04 1.78156e+04 1.35047e+02 3.47960e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62484e+04 -2.36553e+03 -2.59321e+05 5.80694e+02 -1.44634e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56710e+04 -8.89628e+04 1.01769e+06 2.97983e+02 -3.21295e+01 Constr. rmsd 3.27451e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29052999 vol min/aver 0.332! load imb.: force 11.8% pme mesh/force 1.076 Step Time 29053000 58106.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42396e+03 2.42110e+04 1.79324e+04 1.77102e+02 3.46093e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60605e+04 -1.67471e+03 -2.60716e+05 6.11613e+02 -1.45513e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58479e+04 -8.96653e+04 1.01787e+06 2.98930e+02 -1.24755e+01 Constr. rmsd 3.06087e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29053999 vol min/aver 0.346! load imb.: force 10.4% pme mesh/force 1.114 Step Time 29054000 58108.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50205e+03 2.42232e+04 1.78992e+04 1.75324e+02 3.45001e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63431e+04 -2.63302e+03 -2.59078e+05 6.20312e+02 -1.44498e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48469e+04 -8.96506e+04 1.01799e+06 2.93572e+02 4.23574e+01 Constr. rmsd 3.03412e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29054999 vol min/aver 0.353! load imb.: force 9.6% pme mesh/force 1.087 Step Time 29055000 58110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39448e+03 2.44202e+04 1.80683e+04 1.67486e+02 3.48947e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61822e+04 -2.20709e+03 -2.59182e+05 6.20006e+02 -1.44047e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54041e+04 -8.86431e+04 1.01787e+06 2.96555e+02 3.12216e+02 Constr. rmsd 2.98460e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29055999 vol min/aver 0.354! load imb.: force 10.1% pme mesh/force 1.094 Step Time 29056000 58112.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52307e+03 2.42471e+04 1.80483e+04 1.77367e+02 3.45032e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60718e+04 -2.42304e+03 -2.59340e+05 6.24070e+02 -1.44621e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55229e+04 -8.90979e+04 1.01790e+06 2.97191e+02 1.94094e+01 Constr. rmsd 3.14561e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 29056999 vol min/aver 0.342! load imb.: force 14.1% pme mesh/force 1.076 Step Time 29057000 58114.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62191e+03 2.40980e+04 1.79296e+04 1.57976e+02 3.55263e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61522e+04 -2.16438e+03 -2.59871e+05 6.15822e+02 -1.44908e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55259e+04 -8.93817e+04 1.01797e+06 2.97207e+02 1.73158e+02 Constr. rmsd 3.11844e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29057999 vol min/aver 0.330! load imb.: force 8.1% pme mesh/force 1.125 Step Time 29058000 58116.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49633e+03 2.48090e+04 1.80605e+04 1.97779e+02 3.41332e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61004e+04 -2.46475e+03 -2.59223e+05 6.56080e+02 -1.43954e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60892e+04 -8.78647e+04 1.01804e+06 3.00222e+02 2.37133e+02 Constr. rmsd 3.05322e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29058999 vol min/aver 0.325! load imb.: force 9.8% pme mesh/force 1.095 Step Time 29059000 58118.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27142e+03 2.41255e+04 1.77646e+04 2.06634e+02 3.55601e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62929e+04 -2.04117e+03 -2.60030e+05 6.27569e+02 -1.45226e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53029e+04 -8.99234e+04 1.01819e+06 2.96013e+02 1.10175e+03 Constr. rmsd 2.92217e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29059999 vol min/aver 0.353! load imb.: force 12.8% pme mesh/force 1.084 Step Time 29060000 58120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44090e+03 2.43444e+04 1.77498e+04 1.79398e+02 3.42178e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63168e+04 -2.45824e+03 -2.59550e+05 6.33324e+02 -1.44922e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52187e+04 -8.97030e+04 1.01815e+06 2.95562e+02 8.14963e+01 Constr. rmsd 2.99393e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 29060999 vol min/aver 0.344! load imb.: force 11.1% pme mesh/force 1.095 Step Time 29061000 58122.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45951e+03 2.40297e+04 1.79092e+04 1.95068e+02 3.41522e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60074e+04 -2.37659e+03 -2.59375e+05 6.12402e+02 -1.45123e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50750e+04 -9.00478e+04 1.01810e+06 2.94793e+02 -3.85407e+02 Constr. rmsd 2.96598e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29061999 vol min/aver 0.338! load imb.: force 10.3% pme mesh/force 1.124 Step Time 29062000 58124.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35478e+03 2.44985e+04 1.79971e+04 1.90194e+02 3.54336e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62751e+04 -2.33809e+03 -2.59639e+05 5.99369e+02 -1.44519e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44724e+04 -9.00463e+04 1.01814e+06 2.91568e+02 3.79610e+02 Constr. rmsd 2.94276e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29062999 vol min/aver 0.325! load imb.: force 12.0% pme mesh/force 1.104 Step Time 29063000 58126.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43633e+03 2.42813e+04 1.78294e+04 1.86104e+02 3.49901e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64178e+04 -1.75436e+03 -2.60025e+05 5.96354e+02 -1.44533e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47736e+04 -8.97595e+04 1.01809e+06 2.93180e+02 5.11864e+02 Constr. rmsd 3.00088e-06 DD step 29063999 vol min/aver 0.326 load imb.: force 11.9% pme mesh/force 1.086 Step Time 29064000 58128.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51804e+03 2.40349e+04 1.78207e+04 1.72534e+02 3.48870e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62569e+04 -2.52379e+03 -2.59698e+05 6.40966e+02 -1.45289e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47685e+04 -9.05208e+04 1.01814e+06 2.93152e+02 6.04726e+01 Constr. rmsd 2.96728e-06 DD step 29064999 vol min/aver 0.321 load imb.: force 12.1% pme mesh/force 1.125 Step Time 29065000 58130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42464e+03 2.37581e+04 1.77694e+04 1.62431e+02 3.52623e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64438e+04 -2.88857e+03 -2.59891e+05 6.24756e+02 -1.46070e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47184e+04 -9.13517e+04 1.01834e+06 2.92884e+02 -4.58534e+01 Constr. rmsd 3.12820e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29065999 vol min/aver 0.337! load imb.: force 12.0% pme mesh/force 1.090 Step Time 29066000 58132.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44174e+03 2.44129e+04 1.78295e+04 2.16340e+02 3.45023e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62540e+04 -2.32716e+03 -2.59523e+05 5.93504e+02 -1.44652e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50926e+04 -8.95598e+04 1.01829e+06 2.94887e+02 -5.62134e+02 Constr. rmsd 3.13457e-06 DD step 29066999 vol min/aver 0.338 load imb.: force 10.8% pme mesh/force 1.046 Step Time 29067000 58134.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58839e+03 2.41292e+04 1.78319e+04 2.23413e+02 3.49233e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64260e+04 -2.36077e+03 -2.59575e+05 6.06363e+02 -1.44638e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45976e+04 -9.00401e+04 1.01835e+06 2.92238e+02 5.64390e+02 Constr. rmsd 2.89804e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29067999 vol min/aver 0.327! load imb.: force 10.1% pme mesh/force 1.077 Step Time 29068000 58136.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33332e+03 2.41968e+04 1.80015e+04 1.87793e+02 3.39186e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62090e+04 -2.00898e+03 -2.60173e+05 6.00107e+02 -1.45262e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58555e+04 -8.94063e+04 1.01845e+06 2.98971e+02 -1.88994e+02 Constr. rmsd 3.13472e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 29068999 vol min/aver 0.325! load imb.: force 13.3% pme mesh/force 1.041 Step Time 29069000 58138.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45381e+03 2.43431e+04 1.80165e+04 1.68049e+02 3.37612e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61369e+04 -2.03946e+03 -2.60176e+05 6.12744e+02 -1.45109e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54315e+04 -8.96772e+04 1.01842e+06 2.96701e+02 -2.15843e+02 Constr. rmsd 2.99041e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29069999 vol min/aver 0.351! load imb.: force 10.3% pme mesh/force 1.132 Step Time 29070000 58140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61581e+03 2.48050e+04 1.78657e+04 1.76067e+02 3.41038e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61803e+04 -2.13159e+03 -2.59699e+05 6.28276e+02 -1.44149e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51411e+04 -8.90082e+04 1.01850e+06 2.95147e+02 -1.58979e+02 Constr. rmsd 2.94166e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 29070999 vol min/aver 0.361! load imb.: force 13.0% pme mesh/force 1.084 Step Time 29071000 58142.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65281e+03 2.45344e+04 1.79989e+04 2.15045e+02 3.43717e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62314e+04 -1.99468e+03 -2.58999e+05 6.17044e+02 -1.43306e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57574e+04 -8.75490e+04 1.01842e+06 2.98446e+02 9.67481e+01 Constr. rmsd 3.02130e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 29071999 vol min/aver 0.362! load imb.: force 9.7% pme mesh/force 1.072 Step Time 29072000 58144.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56143e+03 2.44463e+04 1.78729e+04 1.54724e+02 3.46766e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61268e+04 -2.38546e+03 -2.59198e+05 6.51796e+02 -1.44302e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57637e+04 -8.85383e+04 1.01853e+06 2.98479e+02 -5.22679e+02 Constr. rmsd 2.98280e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29072999 vol min/aver 0.375! load imb.: force 12.3% pme mesh/force 1.060 Step Time 29073000 58146.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59706e+03 2.44417e+04 1.78925e+04 1.79852e+02 3.37782e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63059e+04 -1.79576e+03 -2.59785e+05 6.42428e+02 -1.44144e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48194e+04 -8.93244e+04 1.01857e+06 2.93425e+02 -1.76752e+02 Constr. rmsd 3.02783e-06 DD step 29073999 vol min/aver 0.345 load imb.: force 11.1% pme mesh/force 1.087 Step Time 29074000 58148.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46595e+03 2.46284e+04 1.78355e+04 2.21812e+02 3.36928e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62824e+04 -2.36108e+03 -2.59465e+05 6.28571e+02 -1.44394e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48147e+04 -8.95791e+04 1.01854e+06 2.93400e+02 -6.39312e+02 Constr. rmsd 3.06889e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29074999 vol min/aver 0.370! load imb.: force 17.7% pme mesh/force 1.036 Step Time 29075000 58150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57275e+03 2.44826e+04 1.79322e+04 1.91542e+02 3.49395e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62038e+04 -1.84652e+03 -2.60263e+05 6.32046e+02 -1.44601e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51759e+04 -8.94249e+04 1.01864e+06 2.95333e+02 -2.89643e+02 Constr. rmsd 2.96905e-06 DD step 29075999 vol min/aver 0.363 load imb.: force 12.1% pme mesh/force 1.090 Step Time 29076000 58152.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63214e+03 2.43918e+04 1.78925e+04 1.69284e+02 3.39177e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60920e+04 -2.59402e+03 -2.58377e+05 6.35125e+02 -1.43766e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53022e+04 -8.84639e+04 1.01858e+06 2.96009e+02 -1.65508e+02 Constr. rmsd 3.14939e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29076999 vol min/aver 0.369! load imb.: force 9.5% pme mesh/force 1.092 Step Time 29077000 58154.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69451e+03 2.41983e+04 1.78850e+04 1.74082e+02 3.41348e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61895e+04 -2.60462e+03 -2.58549e+05 6.00939e+02 -1.43997e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62420e+04 -8.77554e+04 1.01877e+06 3.01040e+02 -2.25291e+02 Constr. rmsd 3.16471e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29077999 vol min/aver 0.368! load imb.: force 13.3% pme mesh/force 1.083 Step Time 29078000 58156.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41508e+03 2.43230e+04 1.78939e+04 2.05811e+02 3.53720e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62859e+04 -2.14005e+03 -2.59762e+05 6.27337e+02 -1.44614e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59316e+04 -8.86822e+04 1.01884e+06 2.99378e+02 3.88159e+02 Constr. rmsd 2.88377e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29078999 vol min/aver 0.380! load imb.: force 11.1% pme mesh/force 1.135 Step Time 29079000 58158.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56166e+03 2.43223e+04 1.80407e+04 1.67674e+02 3.47752e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62119e+04 -2.33449e+03 -2.58303e+05 6.32117e+02 -1.43224e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55506e+04 -8.76733e+04 1.01875e+06 2.97339e+02 4.76184e+02 Constr. rmsd 3.12552e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29079999 vol min/aver 0.357! load imb.: force 9.8% pme mesh/force 1.088 Step Time 29080000 58160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54533e+03 2.45318e+04 1.79738e+04 1.80023e+02 3.45726e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61937e+04 -1.82873e+03 -2.59827e+05 6.63377e+02 -1.44111e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58024e+04 -8.83083e+04 1.01877e+06 2.98687e+02 9.44207e+01 Constr. rmsd 2.95435e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29080999 vol min/aver 0.378! load imb.: force 10.0% pme mesh/force 1.082 Step Time 29081000 58162.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50051e+03 2.41201e+04 1.78784e+04 2.16724e+02 3.46453e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64033e+04 -2.11218e+03 -2.60125e+05 6.48313e+02 -1.45005e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46955e+04 -9.03098e+04 1.01875e+06 2.92762e+02 -5.94176e+02 Constr. rmsd 3.03512e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29081999 vol min/aver 0.351! load imb.: force 10.7% pme mesh/force 1.080 Step Time 29082000 58164.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42983e+03 2.42308e+04 1.80301e+04 1.92058e+02 3.40973e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62130e+04 -2.72252e+03 -2.58856e+05 6.21939e+02 -1.44451e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45456e+04 -8.99053e+04 1.01893e+06 2.91960e+02 -2.24646e+02 Constr. rmsd 2.96060e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29082999 vol min/aver 0.357! load imb.: force 11.3% pme mesh/force 1.118 Step Time 29083000 58166.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48991e+03 2.43612e+04 1.79953e+04 1.78161e+02 3.53260e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63246e+04 -2.04659e+03 -2.59747e+05 6.36102e+02 -1.44276e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56240e+04 -8.86517e+04 1.01898e+06 2.97732e+02 2.73048e+02 Constr. rmsd 2.99797e-06 DD step 29083999 vol min/aver 0.345 load imb.: force 9.6% pme mesh/force 1.127 Step Time 29084000 58168.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63508e+03 2.45358e+04 1.78953e+04 1.70769e+02 3.44010e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62685e+04 -2.40778e+03 -2.59788e+05 6.61570e+02 -1.44589e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55943e+04 -8.89944e+04 1.01902e+06 2.97573e+02 -1.02559e+01 Constr. rmsd 2.93122e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29084999 vol min/aver 0.366! load imb.: force 15.9% pme mesh/force 1.022 Step Time 29085000 58170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47389e+03 2.46330e+04 1.80590e+04 1.76272e+02 3.54852e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62448e+04 -2.83963e+03 -2.58560e+05 6.51408e+02 -1.43613e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58129e+04 -8.77999e+04 1.01892e+06 2.98743e+02 3.38178e+01 Constr. rmsd 2.93442e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29085999 vol min/aver 0.381! load imb.: force 12.6% pme mesh/force 1.097 Step Time 29086000 58172.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47080e+03 2.43130e+04 1.78636e+04 1.75963e+02 3.36772e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61661e+04 -2.11919e+03 -2.59127e+05 6.31560e+02 -1.44257e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63437e+04 -8.79134e+04 1.01897e+06 3.01584e+02 4.27570e+02 Constr. rmsd 2.98968e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29086999 vol min/aver 0.352! load imb.: force 8.7% pme mesh/force 1.084 Step Time 29087000 58174.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28253e+03 2.41293e+04 1.80423e+04 2.09067e+02 3.44307e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61756e+04 -2.03568e+03 -2.59849e+05 6.36502e+02 -1.44967e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52586e+04 -8.97080e+04 1.01888e+06 2.95776e+02 2.11844e+02 Constr. rmsd 2.98746e-06 DD step 29087999 vol min/aver 0.359 load imb.: force 10.9% pme mesh/force 1.102 Step Time 29088000 58176.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51107e+03 2.43954e+04 1.80524e+04 2.07756e+02 3.44937e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63426e+04 -2.58286e+03 -2.58948e+05 6.13284e+02 -1.43959e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53753e+04 -8.85835e+04 1.01903e+06 2.96401e+02 -8.70599e+01 Constr. rmsd 3.02701e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29088999 vol min/aver 0.383! load imb.: force 10.5% pme mesh/force 1.065 Step Time 29089000 58178.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40360e+03 2.42308e+04 1.80902e+04 1.73438e+02 3.36917e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63454e+04 -2.45963e+03 -2.58747e+05 6.48188e+02 -1.43946e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50050e+04 -8.89411e+04 1.01903e+06 2.94419e+02 -2.41320e+02 Constr. rmsd 2.96684e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29089999 vol min/aver 0.355! load imb.: force 9.6% pme mesh/force 1.106 Step Time 29090000 58180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44020e+03 2.41082e+04 1.79171e+04 1.95822e+02 3.37821e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62895e+04 -1.81752e+03 -2.59879e+05 6.67287e+02 -1.44701e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50421e+04 -8.96585e+04 1.01912e+06 2.94617e+02 -1.79454e+02 Constr. rmsd 3.01118e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29090999 vol min/aver 0.365! load imb.: force 11.1% pme mesh/force 1.051 Step Time 29091000 58182.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35975e+03 2.42575e+04 1.77850e+04 1.87539e+02 3.44553e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64113e+04 -2.13500e+03 -2.59121e+05 5.93980e+02 -1.44215e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46414e+04 -8.95736e+04 1.01910e+06 2.92472e+02 5.16674e+02 Constr. rmsd 2.95645e-06 DD step 29091999 vol min/aver 0.356 load imb.: force 9.9% pme mesh/force 1.091 Step Time 29092000 58184.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33648e+03 2.42468e+04 1.80420e+04 1.85494e+02 3.44369e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60303e+04 -1.96572e+03 -2.59719e+05 6.22798e+02 -1.44777e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49470e+04 -8.98303e+04 1.01920e+06 2.94108e+02 1.48008e+02 Constr. rmsd 3.01595e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29092999 vol min/aver 0.378! load imb.: force 7.5% pme mesh/force 1.110 Step Time 29093000 58186.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37551e+03 2.46864e+04 1.79972e+04 1.75931e+02 3.45643e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62373e+04 -2.19892e+03 -2.59251e+05 6.43920e+02 -1.43878e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53451e+04 -8.85325e+04 1.01940e+06 2.96239e+02 2.99603e+02 Constr. rmsd 2.92748e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29093999 vol min/aver 0.361! load imb.: force 8.5% pme mesh/force 1.067 Step Time 29094000 58188.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44359e+03 2.45240e+04 1.79393e+04 2.01888e+02 3.44949e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62056e+04 -3.00681e+03 -2.58812e+05 6.43690e+02 -1.44411e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56047e+04 -8.88064e+04 1.01950e+06 2.97628e+02 1.00032e+02 Constr. rmsd 3.05256e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29094999 vol min/aver 0.381! load imb.: force 8.4% pme mesh/force 1.077 Step Time 29095000 58190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43134e+03 2.41505e+04 1.79640e+04 2.04915e+02 3.34658e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60178e+04 -2.58836e+03 -2.59683e+05 6.20847e+02 -1.45536e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51522e+04 -9.03834e+04 1.01947e+06 2.95206e+02 1.09934e+02 Constr. rmsd 2.92191e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29095999 vol min/aver 0.360! load imb.: force 9.9% pme mesh/force 1.133 Step Time 29096000 58192.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56043e+03 2.41964e+04 1.80956e+04 1.91364e+02 3.32298e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63237e+04 -1.93579e+03 -2.59980e+05 6.47390e+02 -1.44578e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53023e+04 -8.92759e+04 1.01949e+06 2.96010e+02 2.70511e+01 Constr. rmsd 2.97359e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29096999 vol min/aver 0.365! load imb.: force 8.8% pme mesh/force 1.115 Step Time 29097000 58194.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48836e+03 2.44587e+04 1.79104e+04 2.07030e+02 3.52265e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63913e+04 -2.54118e+03 -2.59560e+05 6.76907e+02 -1.44446e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52980e+04 -8.91484e+04 1.01957e+06 2.95987e+02 3.30054e+01 Constr. rmsd 3.03330e-06 DD step 29097999 vol min/aver 0.363 load imb.: force 10.7% pme mesh/force 1.088 Step Time 29098000 58196.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53824e+03 2.46098e+04 1.77756e+04 2.01884e+02 3.46979e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66182e+04 -2.41269e+03 -2.58921e+05 6.12953e+02 -1.43507e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52854e+04 -8.82215e+04 1.01954e+06 2.95919e+02 2.41496e+02 Constr. rmsd 2.91143e-06 DD step 29098999 vol min/aver 0.369 load imb.: force 9.8% pme mesh/force 1.118 Step Time 29099000 58198.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39564e+03 2.44280e+04 1.79298e+04 1.52769e+02 3.45063e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63690e+04 -1.85137e+03 -2.60183e+05 6.54347e+02 -1.44654e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54179e+04 -8.92363e+04 1.01950e+06 2.96628e+02 5.10499e+01 Constr. rmsd 3.07081e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29099999 vol min/aver 0.365! load imb.: force 10.7% pme mesh/force 1.091 Step Time 29100000 58200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45540e+03 2.40129e+04 1.82046e+04 2.34206e+02 3.57248e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65489e+04 -2.39614e+03 -2.59070e+05 6.57679e+02 -1.43780e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56980e+04 -8.80823e+04 1.01936e+06 2.98128e+02 2.85855e+02 Constr. rmsd 2.91543e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29100999 vol min/aver 0.355! load imb.: force 7.6% pme mesh/force 1.123 Step Time 29101000 58202.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54979e+03 2.41619e+04 1.79753e+04 2.04488e+02 3.50274e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64686e+04 -2.33910e+03 -2.58721e+05 6.66855e+02 -1.43530e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54488e+04 -8.80813e+04 1.01946e+06 2.96794e+02 3.62744e+01 Constr. rmsd 3.01395e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29101999 vol min/aver 0.334! load imb.: force 10.0% pme mesh/force 1.057 Step Time 29102000 58204.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46359e+03 2.43998e+04 1.80647e+04 1.65212e+02 3.51428e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63571e+04 -2.16233e+03 -2.58518e+05 6.05602e+02 -1.43110e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59127e+04 -8.71975e+04 1.01954e+06 2.99277e+02 -1.51927e+02 Constr. rmsd 3.10637e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29102999 vol min/aver 0.339! load imb.: force 10.5% pme mesh/force 1.120 Step Time 29103000 58206.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50320e+03 2.45954e+04 1.79080e+04 1.99379e+02 3.43369e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61703e+04 -2.28660e+03 -2.59095e+05 6.19062e+02 -1.43953e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59541e+04 -8.79987e+04 1.01966e+06 2.99499e+02 3.39279e+01 Constr. rmsd 2.94651e-06 DD step 29103999 vol min/aver 0.373 load imb.: force 11.3% pme mesh/force 1.103 Step Time 29104000 58208.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63021e+03 2.41989e+04 1.80373e+04 1.75794e+02 3.22467e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62317e+04 -2.36511e+03 -2.59214e+05 6.00663e+02 -1.44480e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49226e+04 -8.95570e+04 1.01967e+06 2.93977e+02 -6.78308e+02 Constr. rmsd 2.90791e-06 DD step 29104999 vol min/aver 0.356 load imb.: force 12.1% pme mesh/force 1.089 Step Time 29105000 58210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59715e+03 2.45102e+04 1.79624e+04 2.01556e+02 3.47848e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64468e+04 -2.05284e+03 -2.59445e+05 6.16912e+02 -1.43685e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53042e+04 -8.83806e+04 1.01966e+06 2.96020e+02 1.41880e+02 Constr. rmsd 2.95013e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29105999 vol min/aver 0.348! load imb.: force 16.7% pme mesh/force 1.034 Step Time 29106000 58212.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45420e+03 2.44141e+04 1.78971e+04 1.64469e+02 3.48490e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62202e+04 -2.48770e+03 -2.59362e+05 6.09074e+02 -1.44606e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61667e+04 -8.84391e+04 1.01962e+06 3.00636e+02 -3.65396e+02 Constr. rmsd 2.99492e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29106999 vol min/aver 0.355! load imb.: force 16.4% pme mesh/force 1.036 Step Time 29107000 58214.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63786e+03 2.39527e+04 1.78521e+04 2.09064e+02 3.36461e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65614e+04 -2.49994e+03 -2.59289e+05 6.37481e+02 -1.44573e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52217e+04 -8.93517e+04 1.01976e+06 2.95578e+02 -2.60837e+02 Constr. rmsd 3.02601e-06 DD step 29107999 vol min/aver 0.368 load imb.: force 16.1% pme mesh/force 1.055 Step Time 29108000 58216.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63613e+03 2.40604e+04 1.76994e+04 1.79808e+02 3.39055e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64814e+04 -1.30525e+03 -2.61005e+05 5.89137e+02 -1.45273e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52045e+04 -9.00686e+04 1.01991e+06 2.95486e+02 3.28179e+01 Constr. rmsd 3.05854e-06 DD step 29108999 vol min/aver 0.352 load imb.: force 11.8% pme mesh/force 1.128 Step Time 29109000 58218.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52693e+03 2.39022e+04 1.78904e+04 1.75530e+02 3.39812e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65047e+04 -1.81184e+03 -2.60166e+05 5.81220e+02 -1.44999e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49301e+04 -9.00686e+04 1.01969e+06 2.94018e+02 -7.20903e+02 Constr. rmsd 2.96465e-06 DD step 29109999 vol min/aver 0.344 load imb.: force 10.5% pme mesh/force 1.122 Step Time 29110000 58220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60344e+03 2.42773e+04 1.78422e+04 1.69977e+02 3.37394e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64775e+04 -2.44571e+03 -2.59193e+05 6.51768e+02 -1.44242e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51157e+04 -8.91266e+04 1.01977e+06 2.95011e+02 -6.94376e+02 Constr. rmsd 3.04523e-06 DD step 29110999 vol min/aver 0.354 load imb.: force 12.5% pme mesh/force 1.097 Step Time 29111000 58222.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52060e+03 2.46843e+04 1.79720e+04 1.88953e+02 3.38814e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61394e+04 -1.74370e+03 -2.59838e+05 6.00594e+02 -1.44088e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59378e+04 -8.81501e+04 1.02003e+06 2.99411e+02 -7.13234e+01 Constr. rmsd 3.18521e-06 DD step 29111999 vol min/aver 0.360 load imb.: force 14.0% pme mesh/force 1.066 Step Time 29112000 58224.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59886e+03 2.43221e+04 1.77892e+04 2.12460e+02 3.49813e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64996e+04 -2.04725e+03 -2.59677e+05 6.86723e+02 -1.44117e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53680e+04 -8.87494e+04 1.02013e+06 2.96361e+02 4.98257e+02 Constr. rmsd 2.91596e-06 DD step 29112999 vol min/aver 0.368 load imb.: force 9.3% pme mesh/force 1.114 Step Time 29113000 58226.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49494e+03 2.43542e+04 1.77669e+04 2.00388e+02 3.54659e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64818e+04 -2.36635e+03 -2.59300e+05 6.48873e+02 -1.44173e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51402e+04 -8.90329e+04 1.02015e+06 2.95142e+02 2.13841e+01 Constr. rmsd 3.16961e-06 DD step 29113999 vol min/aver 0.360 load imb.: force 12.2% pme mesh/force 1.111 Step Time 29114000 58228.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45103e+03 2.41678e+04 1.77117e+04 2.11930e+02 3.39718e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62239e+04 -2.14036e+03 -2.59793e+05 6.39537e+02 -1.45130e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56096e+04 -8.95206e+04 1.02012e+06 2.97655e+02 1.62667e+02 Constr. rmsd 3.04884e-06 DD step 29114999 vol min/aver 0.344 load imb.: force 13.5% pme mesh/force 1.064 Step Time 29115000 58230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60290e+03 2.46847e+04 1.78268e+04 1.92784e+02 3.45212e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62271e+04 -2.27104e+03 -2.59909e+05 6.02340e+02 -1.44591e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59641e+04 -8.86271e+04 1.02021e+06 2.99552e+02 -4.17202e+02 Constr. rmsd 2.97479e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29115999 vol min/aver 0.368! load imb.: force 8.9% pme mesh/force 1.112 Step Time 29116000 58232.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68912e+03 2.45518e+04 1.77855e+04 1.69275e+02 3.47348e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60902e+04 -2.06942e+03 -2.58746e+05 6.43476e+02 -1.43412e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59001e+04 -8.75123e+04 1.02001e+06 2.99209e+02 -5.01686e+01 Constr. rmsd 2.96450e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29116999 vol min/aver 0.367! load imb.: force 13.8% pme mesh/force 1.095 Step Time 29117000 58234.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71842e+03 2.45179e+04 1.78659e+04 1.84612e+02 3.39044e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62635e+04 -1.81366e+03 -2.59247e+05 6.16520e+02 -1.43504e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58648e+04 -8.76389e+04 1.01995e+06 2.99021e+02 -3.31693e+02 Constr. rmsd 3.15872e-06 DD step 29117999 vol min/aver 0.342 load imb.: force 8.9% pme mesh/force 1.100 Step Time 29118000 58236.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64049e+03 2.44657e+04 1.77821e+04 1.60690e+02 3.47811e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60303e+04 -1.79926e+03 -2.58564e+05 6.45281e+02 -1.43161e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59480e+04 -8.72129e+04 1.02006e+06 2.99466e+02 -1.93372e+02 Constr. rmsd 3.04191e-06 DD step 29118999 vol min/aver 0.356 load imb.: force 10.9% pme mesh/force 1.113 Step Time 29119000 58238.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48039e+03 2.46646e+04 1.79832e+04 1.88856e+02 3.48581e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60360e+04 -2.97960e+03 -2.57893e+05 6.67477e+02 -1.43366e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58630e+04 -8.75028e+04 1.02004e+06 2.99011e+02 -1.48979e+01 Constr. rmsd 2.90946e-06 DD step 29119999 vol min/aver 0.373 load imb.: force 10.4% pme mesh/force 1.085 Step Time 29120000 58240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57408e+03 2.39704e+04 1.77868e+04 1.90389e+02 3.39955e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62436e+04 -2.10689e+03 -2.59242e+05 6.26422e+02 -1.44557e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54139e+04 -8.91433e+04 1.02002e+06 2.96607e+02 1.34252e+02 Constr. rmsd 3.02289e-06 DD step 29120999 vol min/aver 0.366 load imb.: force 7.5% pme mesh/force 1.098 Step Time 29121000 58242.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60846e+03 2.42230e+04 1.79187e+04 1.87227e+02 3.52540e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62054e+04 -1.78824e+03 -2.59803e+05 6.64484e+02 -1.44259e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49325e+04 -8.93266e+04 1.02016e+06 2.94030e+02 -4.22664e+02 Constr. rmsd 2.99549e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29121999 vol min/aver 0.365! load imb.: force 10.2% pme mesh/force 1.112 Step Time 29122000 58244.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55136e+03 2.41685e+04 1.78284e+04 2.11417e+02 3.44332e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62611e+04 -1.57312e+03 -2.59982e+05 6.72557e+02 -1.44418e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49742e+04 -8.94442e+04 1.02025e+06 2.94254e+02 5.03931e+01 Constr. rmsd 3.07169e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29122999 vol min/aver 0.356! load imb.: force 10.6% pme mesh/force 1.106 Step Time 29123000 58246.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55029e+03 2.41389e+04 1.78440e+04 1.95055e+02 3.43526e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63426e+04 -1.73172e+03 -2.59959e+05 6.21908e+02 -1.44563e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55749e+04 -8.89882e+04 1.02028e+06 2.97469e+02 -2.27261e+01 Constr. rmsd 2.97463e-06 DD step 29123999 vol min/aver 0.354 load imb.: force 11.1% pme mesh/force 1.123 Step Time 29124000 58248.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43066e+03 2.40733e+04 1.80836e+04 1.89946e+02 3.41786e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63429e+04 -2.03111e+03 -2.59509e+05 6.80995e+02 -1.44320e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52468e+04 -8.90737e+04 1.02031e+06 2.95713e+02 -2.49968e+02 Constr. rmsd 2.92068e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29124999 vol min/aver 0.366! load imb.: force 8.2% pme mesh/force 1.095 Step Time 29125000 58250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65873e+03 2.41652e+04 1.80423e+04 1.55689e+02 3.44891e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62951e+04 -2.47035e+03 -2.58695e+05 6.47927e+02 -1.43752e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57011e+04 -8.80505e+04 1.02027e+06 2.98144e+02 -1.74721e+02 Constr. rmsd 3.10311e-06 DD step 29125999 vol min/aver 0.358 load imb.: force 10.6% pme mesh/force 1.106 Step Time 29126000 58252.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65535e+03 2.43567e+04 1.75841e+04 1.72433e+02 3.30600e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61641e+04 -2.44157e+03 -2.59095e+05 6.21520e+02 -1.44676e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51689e+04 -8.95076e+04 1.02022e+06 2.95296e+02 -3.23371e+02 Constr. rmsd 2.91189e-06 DD step 29126999 vol min/aver 0.346 load imb.: force 11.6% pme mesh/force 1.081 Step Time 29127000 58254.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66911e+03 2.42238e+04 1.78039e+04 2.13494e+02 3.28258e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61167e+04 -2.00054e+03 -2.59048e+05 6.27036e+02 -1.44112e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47544e+04 -8.93574e+04 1.02028e+06 2.93077e+02 -2.95480e+02 Constr. rmsd 2.91812e-06 DD step 29127999 vol min/aver 0.351 load imb.: force 10.4% pme mesh/force 1.074 Step Time 29128000 58256.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45986e+03 2.43545e+04 1.76764e+04 1.85508e+02 3.39525e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62333e+04 -2.44437e+03 -2.58791e+05 5.98955e+02 -1.44332e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52670e+04 -8.90650e+04 1.02023e+06 2.95821e+02 2.10135e+02 Constr. rmsd 3.17536e-06 DD step 29128999 vol min/aver 0.344 load imb.: force 12.5% pme mesh/force 1.100 Step Time 29129000 58258.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62158e+03 2.45268e+04 1.79409e+04 1.85829e+02 3.49550e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63218e+04 -2.27404e+03 -2.58933e+05 6.73088e+02 -1.43441e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54975e+04 -8.79437e+04 1.02042e+06 2.97055e+02 -4.58517e+01 Constr. rmsd 3.03505e-06 DD step 29129999 vol min/aver 0.345 load imb.: force 9.0% pme mesh/force 1.068 Step Time 29130000 58260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48225e+03 2.44914e+04 1.79963e+04 1.81600e+02 3.43340e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63477e+04 -2.56643e+03 -2.58565e+05 6.58992e+02 -1.43540e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58046e+04 -8.77353e+04 1.02048e+06 2.98698e+02 -3.73968e+02 Constr. rmsd 2.95143e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29130999 vol min/aver 0.360! load imb.: force 10.4% pme mesh/force 1.088 Step Time 29131000 58262.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45333e+03 2.44394e+04 1.77134e+04 2.05537e+02 3.41648e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61854e+04 -2.36510e+03 -2.58444e+05 6.20498e+02 -1.43775e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63843e+04 -8.73904e+04 1.02070e+06 3.01801e+02 1.84470e+02 Constr. rmsd 3.05616e-06 DD step 29131999 vol min/aver 0.346 load imb.: force 8.9% pme mesh/force 1.098 Step Time 29132000 58264.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59764e+03 2.42554e+04 1.79545e+04 2.25712e+02 3.44019e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64319e+04 -1.99372e+03 -2.59781e+05 5.89268e+02 -1.44280e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52639e+04 -8.90160e+04 1.02065e+06 2.95804e+02 -4.58965e+02 Constr. rmsd 2.93991e-06 DD step 29132999 vol min/aver 0.352 load imb.: force 9.8% pme mesh/force 1.071 Step Time 29133000 58266.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64540e+03 2.39922e+04 1.76658e+04 1.81230e+02 3.35719e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62114e+04 -2.65531e+03 -2.59116e+05 6.11210e+02 -1.45107e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52728e+04 -8.98340e+04 1.02056e+06 2.95852e+02 -3.00564e+02 Constr. rmsd 2.94468e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29133999 vol min/aver 0.344! load imb.: force 8.2% pme mesh/force 1.131 Step Time 29134000 58268.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27129e+03 2.39800e+04 1.77167e+04 1.90264e+02 3.48294e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61232e+04 -1.37235e+03 -2.60369e+05 6.15037e+02 -1.45362e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49093e+04 -9.04529e+04 1.02060e+06 2.93906e+02 3.49499e+02 Constr. rmsd 2.95067e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29134999 vol min/aver 0.367! load imb.: force 9.6% pme mesh/force 1.114 Step Time 29135000 58270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41477e+03 2.43523e+04 1.76245e+04 1.61374e+02 3.36825e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62134e+04 -1.94024e+03 -2.59315e+05 6.15267e+02 -1.44505e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50371e+04 -8.94677e+04 1.02055e+06 2.94590e+02 1.44134e+02 Constr. rmsd 3.02975e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29135999 vol min/aver 0.361! load imb.: force 11.4% pme mesh/force 1.092 Step Time 29136000 58272.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60551e+03 2.43218e+04 1.78572e+04 1.97585e+02 3.53150e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63825e+04 -2.25572e+03 -2.59257e+05 6.24972e+02 -1.43991e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45315e+04 -8.94597e+04 1.02078e+06 2.91884e+02 -1.54305e+01 Constr. rmsd 3.00270e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 29136999 vol min/aver 0.353! load imb.: force 9.5% pme mesh/force 1.101 Step Time 29137000 58274.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55857e+03 2.37840e+04 1.79504e+04 2.34357e+02 3.50891e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62852e+04 -2.48303e+03 -2.59295e+05 6.00511e+02 -1.44856e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47704e+04 -9.00858e+04 1.02069e+06 2.93163e+02 -2.34613e+02 Constr. rmsd 3.08787e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29137999 vol min/aver 0.353! load imb.: force 9.1% pme mesh/force 1.106 Step Time 29138000 58276.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51768e+03 2.44762e+04 1.77696e+04 1.90074e+02 3.36752e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63019e+04 -1.81071e+03 -2.60074e+05 6.22783e+02 -1.44640e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45988e+04 -9.00407e+04 1.02092e+06 2.92244e+02 1.82279e+02 Constr. rmsd 2.96406e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29138999 vol min/aver 0.378! load imb.: force 17.4% pme mesh/force 1.021 Step Time 29139000 58278.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47935e+03 2.48444e+04 1.77985e+04 1.63085e+02 3.35087e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61715e+04 -2.20195e+03 -2.58788e+05 6.03272e+02 -1.43579e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55982e+04 -8.79803e+04 1.02089e+06 2.97594e+02 -2.56366e+02 Constr. rmsd 3.03530e-06 DD step 29139999 vol min/aver 0.364 load imb.: force 11.6% pme mesh/force 1.075 Step Time 29140000 58280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45408e+03 2.43111e+04 1.77565e+04 1.60373e+02 3.43962e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62671e+04 -2.13634e+03 -2.59097e+05 6.12182e+02 -1.44233e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47622e+04 -8.94705e+04 1.02081e+06 2.93119e+02 -4.07407e+01 Constr. rmsd 3.00218e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29140999 vol min/aver 0.361! load imb.: force 10.1% pme mesh/force 1.125 Step Time 29141000 58282.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31698e+03 2.43028e+04 1.78360e+04 1.96446e+02 3.34629e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64732e+04 -2.25252e+03 -2.59452e+05 6.38448e+02 -1.44595e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50580e+04 -8.95366e+04 1.02081e+06 2.94702e+02 -2.73834e+02 Constr. rmsd 2.94579e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29141999 vol min/aver 0.349! load imb.: force 12.2% pme mesh/force 1.104 Step Time 29142000 58284.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55849e+03 2.44842e+04 1.77377e+04 1.88845e+02 3.38341e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61471e+04 -2.23777e+03 -2.58472e+05 6.00842e+02 -1.43609e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52471e+04 -8.83620e+04 1.02094e+06 2.95714e+02 -2.39816e+02 Constr. rmsd 3.13867e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 29142999 vol min/aver 0.368! load imb.: force 9.3% pme mesh/force 1.076 Step Time 29143000 58286.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45996e+03 2.44922e+04 1.76962e+04 1.70228e+02 3.36292e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63468e+04 -1.98556e+03 -2.59309e+05 6.05568e+02 -1.44160e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57704e+04 -8.83899e+04 1.02095e+06 2.98515e+02 2.23949e+02 Constr. rmsd 2.97048e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29143999 vol min/aver 0.371! load imb.: force 11.8% pme mesh/force 1.084 Step Time 29144000 58288.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29390e+03 2.44906e+04 1.77947e+04 1.95499e+02 3.41691e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63475e+04 -1.80561e+03 -2.59967e+05 5.93411e+02 -1.44640e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51163e+04 -8.95239e+04 1.02102e+06 2.95014e+02 1.59924e+02 Constr. rmsd 2.99049e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29144999 vol min/aver 0.380! load imb.: force 11.6% pme mesh/force 1.085 Step Time 29145000 58290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48452e+03 2.42450e+04 1.79034e+04 1.77436e+02 3.43596e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64449e+04 -2.79609e+03 -2.58744e+05 5.98429e+02 -1.44250e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50669e+04 -8.91836e+04 1.02104e+06 2.94750e+02 -3.51336e+02 Constr. rmsd 3.04554e-06 DD step 29145999 vol min/aver 0.358 load imb.: force 10.1% pme mesh/force 1.093 Step Time 29146000 58292.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52844e+03 2.43389e+04 1.76373e+04 1.62259e+02 3.41278e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65539e+04 -1.86548e+03 -2.59345e+05 6.26363e+02 -1.43950e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51927e+04 -8.87578e+04 1.02113e+06 2.95423e+02 -1.84311e+02 Constr. rmsd 3.05560e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29146999 vol min/aver 0.355! load imb.: force 10.6% pme mesh/force 1.095 Step Time 29147000 58294.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34632e+03 2.40435e+04 1.78107e+04 2.02696e+02 3.50544e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65793e+04 -1.62640e+03 -2.60229e+05 6.59192e+02 -1.44708e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51472e+04 -8.95612e+04 1.02123e+06 2.95180e+02 8.29480e+02 Constr. rmsd 2.93180e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29147999 vol min/aver 0.358! load imb.: force 12.2% pme mesh/force 1.097 Step Time 29148000 58296.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48990e+03 2.39785e+04 1.79808e+04 1.76052e+02 3.53877e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64217e+04 -2.54725e+03 -2.58789e+05 6.11451e+02 -1.44140e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59735e+04 -8.81661e+04 1.02124e+06 2.99602e+02 1.41537e+02 Constr. rmsd 2.99201e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 29148999 vol min/aver 0.360! load imb.: force 14.3% pme mesh/force 1.101 Step Time 29149000 58298.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49632e+03 2.41417e+04 1.79229e+04 2.06857e+02 3.50227e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64006e+04 -2.53924e+03 -2.58322e+05 6.25533e+02 -1.43565e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58768e+04 -8.76878e+04 1.02116e+06 2.99085e+02 1.61216e+02 Constr. rmsd 3.13865e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29149999 vol min/aver 0.375! load imb.: force 11.3% pme mesh/force 1.105 Step Time 29150000 58300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56557e+03 2.44257e+04 1.77992e+04 2.27812e+02 3.43974e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62840e+04 -2.00876e+03 -2.58742e+05 6.40509e+02 -1.43368e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60756e+04 -8.72927e+04 1.02113e+06 3.00149e+02 -6.92135e+00 Constr. rmsd 3.05113e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29150999 vol min/aver 0.379! load imb.: force 9.6% pme mesh/force 1.088 Step Time 29151000 58302.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55999e+03 2.45370e+04 1.77288e+04 1.79919e+02 3.36808e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61819e+04 -2.39620e+03 -2.58646e+05 6.38898e+02 -1.43848e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53577e+04 -8.84899e+04 1.02116e+06 2.96306e+02 -2.09630e+02 Constr. rmsd 3.03941e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29151999 vol min/aver 0.379! load imb.: force 12.3% pme mesh/force 1.077 Step Time 29152000 58304.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47336e+03 2.45995e+04 1.76439e+04 1.45678e+02 3.40101e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62301e+04 -2.11347e+03 -2.59152e+05 5.91741e+02 -1.44180e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60222e+04 -8.81578e+04 1.02122e+06 2.99863e+02 1.22665e+02 Constr. rmsd 3.07212e-06 DD step 29152999 vol min/aver 0.340 load imb.: force 10.2% pme mesh/force 1.100 Step Time 29153000 58306.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51849e+03 2.40608e+04 1.79242e+04 1.86281e+02 3.48917e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64122e+04 -2.37677e+03 -2.58613e+05 6.00410e+02 -1.43798e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51691e+04 -8.86287e+04 1.02143e+06 2.95297e+02 2.42132e+02 Constr. rmsd 3.00559e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29153999 vol min/aver 0.349! load imb.: force 13.0% pme mesh/force 1.138 Step Time 29154000 58308.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67307e+03 2.43242e+04 1.77024e+04 2.79434e+02 3.56223e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61411e+04 -2.34433e+03 -2.58476e+05 6.10790e+02 -1.43527e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51319e+04 -8.83947e+04 1.02138e+06 2.95098e+02 1.71411e+01 Constr. rmsd 3.10584e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 29154999 vol min/aver 0.350! load imb.: force 13.3% pme mesh/force 1.108 Step Time 29155000 58310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52728e+03 2.44318e+04 1.78763e+04 1.93555e+02 3.38825e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62909e+04 -3.02208e+03 -2.58517e+05 6.09251e+02 -1.44222e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52832e+04 -8.89386e+04 1.02149e+06 2.95907e+02 -5.70045e+02 Constr. rmsd 2.95946e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29155999 vol min/aver 0.360! load imb.: force 13.0% pme mesh/force 1.084 Step Time 29156000 58312.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66906e+03 2.46649e+04 1.78218e+04 1.70464e+02 3.40877e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63360e+04 -2.57856e+03 -2.58785e+05 6.38214e+02 -1.43654e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57509e+04 -8.79030e+04 1.02153e+06 2.98411e+02 -6.84583e+01 Constr. rmsd 3.10932e-06 DD step 29156999 vol min/aver 0.354 load imb.: force 10.3% pme mesh/force 1.091 Step Time 29157000 58314.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39258e+03 2.43759e+04 1.78762e+04 1.80432e+02 3.47645e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60932e+04 -1.98003e+03 -2.59313e+05 6.23548e+02 -1.44275e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53052e+04 -8.89700e+04 1.02155e+06 2.96025e+02 1.37924e+02 Constr. rmsd 3.07723e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29157999 vol min/aver 0.358! load imb.: force 11.7% pme mesh/force 1.071 Step Time 29158000 58316.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45286e+03 2.46011e+04 1.79892e+04 1.72273e+02 3.57352e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61837e+04 -2.25657e+03 -2.59570e+05 6.36762e+02 -1.44217e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47738e+04 -8.94430e+04 1.02171e+06 2.93181e+02 4.24742e+02 Constr. rmsd 3.03871e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29158999 vol min/aver 0.342! load imb.: force 10.1% pme mesh/force 1.060 Step Time 29159000 58318.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44598e+03 2.41950e+04 1.77416e+04 1.78641e+02 3.36625e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60549e+04 -2.14192e+03 -2.59428e+05 6.31287e+02 -1.44956e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51931e+04 -8.97628e+04 1.02174e+06 2.95425e+02 -2.00128e+02 Constr. rmsd 3.07348e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29159999 vol min/aver 0.370! load imb.: force 11.0% pme mesh/force 1.064 Step Time 29160000 58320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.73726e+03 2.38937e+04 1.77672e+04 1.92745e+02 3.49041e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64212e+04 -1.15958e+03 -2.60168e+05 6.39298e+02 -1.44186e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51259e+04 -8.90604e+04 1.02167e+06 2.95065e+02 4.85928e+02 Constr. rmsd 3.10300e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 29160999 vol min/aver 0.369! load imb.: force 8.6% pme mesh/force 1.086 Step Time 29161000 58322.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52136e+03 2.42025e+04 1.78482e+04 1.75140e+02 3.43101e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59986e+04 -2.63522e+03 -2.58648e+05 6.38399e+02 -1.44468e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59292e+04 -8.85384e+04 1.02165e+06 2.99365e+02 -1.41806e+02 Constr. rmsd 3.09964e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 29161999 vol min/aver 0.348! load imb.: force 11.4% pme mesh/force 1.073 Step Time 29162000 58324.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54659e+03 2.41952e+04 1.77767e+04 1.84038e+02 3.42944e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62783e+04 -1.88626e+03 -2.59928e+05 6.13128e+02 -1.44791e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49446e+04 -8.98460e+04 1.02172e+06 2.94095e+02 2.94380e+01 Constr. rmsd 2.93617e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29162999 vol min/aver 0.364! load imb.: force 9.8% pme mesh/force 1.107 Step Time 29163000 58326.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32702e+03 2.39072e+04 1.78398e+04 1.97433e+02 3.44293e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62810e+04 -1.63779e+03 -2.59940e+05 6.26994e+02 -1.44956e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46449e+04 -9.03107e+04 1.02180e+06 2.92491e+02 1.15215e+02 Constr. rmsd 2.94878e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 29163999 vol min/aver 0.373! load imb.: force 13.3% pme mesh/force 1.102 Step Time 29164000 58328.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64349e+03 2.42126e+04 1.78135e+04 1.96005e+02 3.47210e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62662e+04 -1.86469e+03 -2.60098e+05 6.29336e+02 -1.44729e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53886e+04 -8.93408e+04 1.02186e+06 2.96472e+02 1.48639e+02 Constr. rmsd 2.89523e-06 DD step 29164999 vol min/aver 0.373 load imb.: force 9.1% pme mesh/force 1.045 Step Time 29165000 58330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64862e+03 2.44623e+04 1.78716e+04 1.45372e+02 3.39564e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63773e+04 -2.05698e+03 -2.59622e+05 6.39741e+02 -1.44138e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55908e+04 -8.85474e+04 1.02176e+06 2.97554e+02 -2.99030e+02 Constr. rmsd 2.89882e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29165999 vol min/aver 0.354! load imb.: force 13.2% pme mesh/force 1.086 Step Time 29166000 58332.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44683e+03 2.42069e+04 1.78667e+04 1.75260e+02 3.41762e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63848e+04 -2.27965e+03 -2.58855e+05 6.40643e+02 -1.43996e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51438e+04 -8.88522e+04 1.02165e+06 2.95161e+02 -2.31201e+02 Constr. rmsd 3.16451e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 29166999 vol min/aver 0.370! load imb.: force 10.7% pme mesh/force 1.052 Step Time 29167000 58334.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48312e+03 2.42764e+04 1.78689e+04 1.62764e+02 3.41846e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62472e+04 -1.57287e+03 -2.60174e+05 6.30345e+02 -1.44660e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53831e+04 -8.92768e+04 1.02193e+06 2.96442e+02 2.13600e+02 Constr. rmsd 3.02932e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29167999 vol min/aver 0.371! load imb.: force 11.9% pme mesh/force 1.082 Step Time 29168000 58336.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64030e+03 2.44136e+04 1.79888e+04 1.87665e+02 3.42206e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60872e+04 -2.17266e+03 -2.59044e+05 6.59486e+02 -1.43818e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47531e+04 -8.90645e+04 1.02197e+06 2.93070e+02 4.41344e+02 Constr. rmsd 3.05493e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29168999 vol min/aver 0.371! load imb.: force 11.8% pme mesh/force 1.091 Step Time 29169000 58338.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42520e+03 2.43308e+04 1.78348e+04 1.85139e+02 3.33605e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61135e+04 -2.07099e+03 -2.59101e+05 6.23157e+02 -1.44323e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50465e+04 -8.92769e+04 1.02189e+06 2.94641e+02 -4.73559e+02 Constr. rmsd 3.00977e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29169999 vol min/aver 0.379! load imb.: force 9.2% pme mesh/force 1.106 Step Time 29170000 58340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46316e+03 2.44311e+04 1.78651e+04 1.92985e+02 3.35661e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62077e+04 -1.97431e+03 -2.59751e+05 6.18206e+02 -1.44591e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49248e+04 -8.96660e+04 1.02204e+06 2.93989e+02 -2.27526e+02 Constr. rmsd 2.91940e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29170999 vol min/aver 0.379! load imb.: force 22.8% pme mesh/force 1.042 Step Time 29171000 58342.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46255e+03 2.40828e+04 1.77208e+04 1.64545e+02 3.44897e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64025e+04 -2.15727e+03 -2.59672e+05 6.26876e+02 -1.44920e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50686e+04 -8.98514e+04 1.02210e+06 2.94759e+02 -2.07861e+02 Constr. rmsd 3.05432e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 29171999 vol min/aver 0.381! load imb.: force 9.3% pme mesh/force 1.085 Step Time 29172000 58344.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57053e+03 2.45261e+04 1.77651e+04 1.92765e+02 3.42140e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63693e+04 -1.29947e+03 -2.60397e+05 6.49177e+02 -1.44202e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56796e+04 -8.85228e+04 1.02221e+06 2.98029e+02 5.80296e+02 Constr. rmsd 3.06977e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 29172999 vol min/aver 0.385! load imb.: force 11.3% pme mesh/force 1.079 Step Time 29173000 58346.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59670e+03 2.43152e+04 1.79565e+04 1.75345e+02 3.46881e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61986e+04 -2.23352e+03 -2.59514e+05 6.18092e+02 -1.44419e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60970e+04 -8.83216e+04 1.02235e+06 3.00263e+02 1.99959e+01 Constr. rmsd 3.12079e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29173999 vol min/aver 0.364! load imb.: force 9.0% pme mesh/force 1.107 Step Time 29174000 58348.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45446e+03 2.41102e+04 1.77762e+04 1.82060e+02 3.43495e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63527e+04 -1.70179e+03 -2.60056e+05 6.61913e+02 -1.44785e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50053e+04 -8.97795e+04 1.02229e+06 2.94420e+02 -1.05893e+02 Constr. rmsd 3.05396e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29174999 vol min/aver 0.362! load imb.: force 11.8% pme mesh/force 1.107 Step Time 29175000 58350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54962e+03 2.40344e+04 1.78394e+04 1.72806e+02 3.41509e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65469e+04 -2.06519e+03 -2.59758e+05 6.31389e+02 -1.44634e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59307e+04 -8.87028e+04 1.02227e+06 2.99373e+02 -4.60153e+01 Constr. rmsd 3.08380e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 29175999 vol min/aver 0.383! load imb.: force 9.9% pme mesh/force 1.095 Step Time 29176000 58352.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42496e+03 2.44146e+04 1.77751e+04 1.83074e+02 3.48951e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64506e+04 -2.20747e+03 -2.59730e+05 6.21933e+02 -1.44577e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53636e+04 -8.92136e+04 1.02230e+06 2.96338e+02 -1.39852e+02 Constr. rmsd 3.11593e-06 DD step 29176999 vol min/aver 0.375 load imb.: force 8.9% pme mesh/force 1.063 Step Time 29177000 58354.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47604e+03 2.46329e+04 1.77763e+04 1.62361e+02 3.41697e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63119e+04 -1.79308e+03 -2.59882e+05 6.32505e+02 -1.44266e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50508e+04 -8.92150e+04 1.02233e+06 2.94664e+02 1.93144e+01 Constr. rmsd 2.94065e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29177999 vol min/aver 0.363! load imb.: force 11.8% pme mesh/force 1.032 Step Time 29178000 58356.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71275e+03 2.43078e+04 1.78486e+04 1.89460e+02 3.39704e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60463e+04 -2.32290e+03 -2.59247e+05 6.08051e+02 -1.44460e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48030e+04 -8.96568e+04 1.02245e+06 2.93337e+02 3.29125e+02 Constr. rmsd 2.91103e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29178999 vol min/aver 0.360! load imb.: force 8.0% pme mesh/force 1.080 Step Time 29179000 58358.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46264e+03 2.42575e+04 1.80189e+04 1.71835e+02 3.60568e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62346e+04 -2.32131e+03 -2.59012e+05 6.43305e+02 -1.43939e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54822e+04 -8.84567e+04 1.02241e+06 2.96973e+02 8.82261e+01 Constr. rmsd 2.99697e-06 DD step 29179999 vol min/aver 0.366 load imb.: force 11.6% pme mesh/force 1.075 Step Time 29180000 58360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50530e+03 2.45799e+04 1.76246e+04 1.29987e+02 3.41434e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63903e+04 -1.45708e+03 -2.59757e+05 6.31883e+02 -1.43937e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50925e+04 -8.88449e+04 1.02242e+06 2.94887e+02 7.26206e+01 Constr. rmsd 2.95640e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29180999 vol min/aver 0.363! load imb.: force 10.4% pme mesh/force 1.095 Step Time 29181000 58362.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44063e+03 2.44086e+04 1.79876e+04 1.82966e+02 3.36996e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62424e+04 -2.09178e+03 -2.59758e+05 6.47798e+02 -1.44570e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56265e+04 -8.89435e+04 1.02240e+06 2.97745e+02 -3.18948e+02 Constr. rmsd 3.03944e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29181999 vol min/aver 0.366! load imb.: force 10.6% pme mesh/force 1.118 Step Time 29182000 58364.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48527e+03 2.40315e+04 1.79519e+04 1.90492e+02 3.39188e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61262e+04 -2.57859e+03 -2.58899e+05 6.23511e+02 -1.44677e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44128e+04 -9.02638e+04 1.02241e+06 2.91249e+02 -5.81060e+02 Constr. rmsd 2.84167e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29182999 vol min/aver 0.335! load imb.: force 11.8% pme mesh/force 1.080 Step Time 29183000 58366.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53339e+03 2.45624e+04 1.79208e+04 2.06123e+02 3.35444e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61844e+04 -2.65255e+03 -2.58605e+05 6.28546e+02 -1.43867e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51792e+04 -8.86879e+04 1.02236e+06 2.95351e+02 -6.16059e+02 Constr. rmsd 3.01162e-06 DD step 29183999 vol min/aver 0.352 load imb.: force 8.6% pme mesh/force 1.087 Step Time 29184000 58368.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67905e+03 2.40342e+04 1.78648e+04 1.85095e+02 3.42838e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61552e+04 -2.03953e+03 -2.59628e+05 6.52096e+02 -1.44668e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58532e+04 -8.88153e+04 1.02258e+06 2.98959e+02 -1.07718e+01 Constr. rmsd 2.97799e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29184999 vol min/aver 0.364! load imb.: force 8.5% pme mesh/force 1.092 Step Time 29185000 58370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40422e+03 2.43786e+04 1.78592e+04 1.70985e+02 3.54123e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62112e+04 -1.95429e+03 -2.59259e+05 6.41843e+02 -1.44006e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48661e+04 -8.91399e+04 1.02267e+06 2.93675e+02 1.35982e+02 Constr. rmsd 2.98512e-06 DD step 29185999 vol min/aver 0.366 load imb.: force 7.2% pme mesh/force 1.108 Step Time 29186000 58372.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38619e+03 2.44074e+04 1.78973e+04 1.95287e+02 3.42064e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62818e+04 -1.60448e+03 -2.59848e+05 6.53850e+02 -1.44210e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.40777e+04 -9.01324e+04 1.02275e+06 2.89455e+02 2.76704e+02 Constr. rmsd 2.95409e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29186999 vol min/aver 0.348! load imb.: force 7.0% pme mesh/force 1.110 Step Time 29187000 58374.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64730e+03 2.40944e+04 1.79137e+04 1.89294e+02 3.36539e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62321e+04 -2.00245e+03 -2.59862e+05 6.25618e+02 -1.44797e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50846e+04 -8.97122e+04 1.02279e+06 2.94844e+02 5.35926e+02 Constr. rmsd 2.95336e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29187999 vol min/aver 0.336! load imb.: force 10.7% pme mesh/force 1.077 Step Time 29188000 58376.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48005e+03 2.43497e+04 1.79321e+04 1.79896e+02 3.39523e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61645e+04 -1.83231e+03 -2.60023e+05 6.40444e+02 -1.44713e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51965e+04 -8.95165e+04 1.02284e+06 2.95443e+02 -3.09835e+02 Constr. rmsd 2.94862e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29188999 vol min/aver 0.369! load imb.: force 7.8% pme mesh/force 1.072 Step Time 29189000 58378.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37494e+03 2.45723e+04 1.78002e+04 1.84603e+02 3.36571e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61111e+04 -2.81046e+03 -2.59058e+05 6.55963e+02 -1.44803e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55446e+04 -8.92585e+04 1.02295e+06 2.97307e+02 -1.93023e+02 Constr. rmsd 2.94610e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 29189999 vol min/aver 0.347! load imb.: force 7.2% pme mesh/force 1.100 Step Time 29190000 58380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44147e+03 2.44687e+04 1.77384e+04 1.70650e+02 3.41295e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61965e+04 -2.06176e+03 -2.59823e+05 6.72175e+02 -1.44784e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50167e+04 -8.97668e+04 1.02301e+06 2.94481e+02 -1.00879e+02 Constr. rmsd 2.95168e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 29190999 vol min/aver 0.360! load imb.: force 10.8% pme mesh/force 1.094 Step Time 29191000 58382.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60016e+03 2.42056e+04 1.78788e+04 2.28067e+02 3.51453e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62768e+04 -1.50367e+03 -2.60116e+05 6.05081e+02 -1.44310e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49673e+04 -8.93431e+04 1.02299e+06 2.94217e+02 4.03810e+01 Constr. rmsd 2.93227e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29191999 vol min/aver 0.362! load imb.: force 9.8% pme mesh/force 1.104 Step Time 29192000 58384.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51625e+03 2.42142e+04 1.75722e+04 1.71529e+02 3.33769e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61696e+04 -2.05021e+03 -2.59647e+05 6.27964e+02 -1.45088e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55810e+04 -8.95069e+04 1.02298e+06 2.97501e+02 -5.52905e+01 Constr. rmsd 2.88832e-06 DD step 29192999 vol min/aver 0.332 load imb.: force 13.3% pme mesh/force 1.058 Step Time 29193000 58386.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63068e+03 2.48139e+04 1.79026e+04 2.05571e+02 3.40475e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61701e+04 -2.25936e+03 -2.58743e+05 6.70820e+02 -1.43204e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60210e+04 -8.71832e+04 1.02299e+06 2.99856e+02 -1.93968e+02 Constr. rmsd 2.97589e-06 DD step 29193999 vol min/aver 0.361 load imb.: force 11.1% pme mesh/force 1.111 Step Time 29194000 58388.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52963e+03 2.47251e+04 1.77614e+04 1.85952e+02 3.43066e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63198e+04 -1.56504e+03 -2.59302e+05 6.34841e+02 -1.43280e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54779e+04 -8.78021e+04 1.02309e+06 2.96949e+02 1.49481e+02 Constr. rmsd 3.05653e-06 DD step 29194999 vol min/aver 0.359 load imb.: force 10.0% pme mesh/force 1.130 Step Time 29195000 58390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53208e+03 2.42949e+04 1.78657e+04 1.84493e+02 3.32298e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61221e+04 -2.19885e+03 -2.58609e+05 6.49768e+02 -1.43836e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54437e+04 -8.83924e+04 1.02298e+06 2.96767e+02 -2.16509e+02 Constr. rmsd 3.05623e-06 DD step 29195999 vol min/aver 0.351 load imb.: force 12.0% pme mesh/force 1.131 Step Time 29196000 58392.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51038e+03 2.41876e+04 1.77725e+04 1.87799e+02 3.43087e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60902e+04 -2.67346e+03 -2.58859e+05 5.87411e+02 -1.44766e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55555e+04 -8.92101e+04 1.02309e+06 2.97365e+02 -3.74583e+01 Constr. rmsd 3.00052e-06 DD step 29196999 vol min/aver 0.356 load imb.: force 11.6% pme mesh/force 1.096 Step Time 29197000 58394.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61091e+03 2.40220e+04 1.78608e+04 1.80161e+02 3.32754e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62376e+04 -1.46379e+03 -2.60167e+05 5.96800e+02 -1.44795e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41242e+04 -9.06708e+04 1.02304e+06 2.89704e+02 -2.28451e+02 Constr. rmsd 2.85906e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29197999 vol min/aver 0.364! load imb.: force 15.5% pme mesh/force 1.104 Step Time 29198000 58396.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47146e+03 2.42549e+04 1.77773e+04 1.86211e+02 3.55585e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59625e+04 -1.96624e+03 -2.59222e+05 6.34092e+02 -1.44346e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52584e+04 -8.90872e+04 1.02315e+06 2.95775e+02 3.28209e+02 Constr. rmsd 2.91835e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29198999 vol min/aver 0.349! load imb.: force 9.5% pme mesh/force 1.106 Step Time 29199000 58398.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41190e+03 2.43778e+04 1.78225e+04 1.78404e+02 3.38731e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59764e+04 -2.43072e+03 -2.58269e+05 6.39895e+02 -1.43905e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48961e+04 -8.90092e+04 1.02305e+06 2.93835e+02 1.60329e+02 Constr. rmsd 3.10777e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29199999 vol min/aver 0.367! load imb.: force 8.8% pme mesh/force 1.131 Step Time 29200000 58400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37524e+03 2.45101e+04 1.77530e+04 1.86825e+02 3.44752e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62826e+04 -2.44683e+03 -2.58368e+05 6.43511e+02 -1.43616e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51657e+04 -8.84507e+04 1.02298e+06 2.95278e+02 -3.64450e+01 Constr. rmsd 3.18718e-06 DD step 29200999 vol min/aver 0.367 load imb.: force 10.7% pme mesh/force 1.134 Step Time 29201000 58402.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53972e+03 2.45763e+04 1.79917e+04 1.79344e+02 3.43089e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59629e+04 -2.07485e+03 -2.58404e+05 6.41484e+02 -1.43156e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55280e+04 -8.76284e+04 1.02330e+06 2.97218e+02 3.42987e+01 Constr. rmsd 3.13167e-06 DD step 29201999 vol min/aver 0.381 load imb.: force 12.2% pme mesh/force 1.061 Step Time 29202000 58404.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57787e+03 2.42880e+04 1.79228e+04 2.17230e+02 3.56123e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62529e+04 -1.90405e+03 -2.58995e+05 6.45307e+02 -1.43434e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60740e+04 -8.73598e+04 1.02328e+06 3.00140e+02 3.65304e+02 Constr. rmsd 3.00074e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29202999 vol min/aver 0.382! load imb.: force 8.8% pme mesh/force 1.125 Step Time 29203000 58406.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56679e+03 2.46967e+04 1.78611e+04 1.73359e+02 3.47469e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61204e+04 -2.05391e+03 -2.58906e+05 6.36882e+02 -1.43430e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56136e+04 -8.78165e+04 1.02317e+06 2.97676e+02 1.40556e+02 Constr. rmsd 3.12219e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29203999 vol min/aver 0.355! load imb.: force 12.0% pme mesh/force 1.108 Step Time 29204000 58408.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51244e+03 2.44251e+04 1.77840e+04 1.87660e+02 3.50550e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62921e+04 -2.25323e+03 -2.58454e+05 6.13165e+02 -1.43387e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60166e+04 -8.73701e+04 1.02328e+06 2.99833e+02 1.77157e+02 Constr. rmsd 2.98511e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29204999 vol min/aver 0.377! load imb.: force 10.3% pme mesh/force 1.113 Step Time 29205000 58410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48917e+03 2.43520e+04 1.79323e+04 1.68626e+02 3.44677e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60630e+04 -2.37048e+03 -2.58794e+05 6.09314e+02 -1.44104e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55694e+04 -8.85341e+04 1.02332e+06 2.97439e+02 2.26322e+02 Constr. rmsd 2.94675e-06 DD step 29205999 vol min/aver 0.375 load imb.: force 11.7% pme mesh/force 1.079 Step Time 29206000 58412.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46057e+03 2.45732e+04 1.78896e+04 2.13481e+02 3.54561e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63175e+04 -2.74448e+03 -2.58134e+05 6.46716e+02 -1.43232e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57786e+04 -8.74533e+04 1.02340e+06 2.98559e+02 1.32604e+02 Constr. rmsd 3.17112e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29206999 vol min/aver 0.376! load imb.: force 11.8% pme mesh/force 1.102 Step Time 29207000 58414.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40268e+03 2.46635e+04 1.78036e+04 1.92043e+02 3.41411e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61391e+04 -2.03941e+03 -2.58448e+05 6.85515e+02 -1.43186e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56045e+04 -8.75820e+04 1.02340e+06 2.97627e+02 1.04024e+02 Constr. rmsd 3.04524e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 29207999 vol min/aver 0.374! load imb.: force 12.8% pme mesh/force 1.108 Step Time 29208000 58416.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37952e+03 2.42698e+04 1.78116e+04 1.78562e+02 3.34783e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62559e+04 -2.92690e+03 -2.57667e+05 6.35670e+02 -1.43715e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56119e+04 -8.81027e+04 1.02328e+06 2.97667e+02 -1.99250e+02 Constr. rmsd 3.03327e-06 DD step 29208999 vol min/aver 0.354 load imb.: force 9.7% pme mesh/force 1.091 Step Time 29209000 58418.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53899e+03 2.48856e+04 1.79533e+04 1.72938e+02 3.46153e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61751e+04 -1.42242e+03 -2.59188e+05 6.55451e+02 -1.42767e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60569e+04 -8.67103e+04 1.02329e+06 3.00049e+02 1.44676e+02 Constr. rmsd 3.16731e-06 DD step 29209999 vol min/aver 0.362 load imb.: force 9.0% pme mesh/force 1.095 Step Time 29210000 58420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61237e+03 2.41955e+04 1.78985e+04 1.83994e+02 3.39651e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62913e+04 -2.35437e+03 -2.58203e+05 6.55298e+02 -1.43324e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58678e+04 -8.74564e+04 1.02339e+06 2.99037e+02 -1.40865e+02 Constr. rmsd 2.99330e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29210999 vol min/aver 0.355! load imb.: force 10.2% pme mesh/force 1.117 Step Time 29211000 58422.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55434e+03 2.44079e+04 1.80145e+04 1.87394e+02 3.47240e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60071e+04 -2.34466e+03 -2.58718e+05 6.70183e+02 -1.43749e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53842e+04 -8.83647e+04 1.02350e+06 2.96448e+02 -4.32269e+02 Constr. rmsd 3.13066e-06 DD step 29211999 vol min/aver 0.357 load imb.: force 12.3% pme mesh/force 1.067 Step Time 29212000 58424.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39010e+03 2.43315e+04 1.80505e+04 1.70899e+02 3.45591e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60369e+04 -2.02610e+03 -2.59458e+05 6.89098e+02 -1.44359e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48301e+04 -8.95290e+04 1.02376e+06 2.93482e+02 3.50736e+02 Constr. rmsd 2.93472e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29212999 vol min/aver 0.344! load imb.: force 10.9% pme mesh/force 1.088 Step Time 29213000 58426.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49772e+03 2.42527e+04 1.79205e+04 1.83138e+02 3.44806e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63564e+04 -1.91124e+03 -2.60349e+05 6.76529e+02 -1.44925e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55019e+04 -8.94232e+04 1.02375e+06 2.97078e+02 9.11613e+01 Constr. rmsd 3.01016e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29213999 vol min/aver 0.353! load imb.: force 10.3% pme mesh/force 1.090 Step Time 29214000 58428.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59767e+03 2.47162e+04 1.78872e+04 1.76464e+02 3.45624e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63486e+04 -2.09309e+03 -2.59084e+05 6.83992e+02 -1.43310e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59543e+04 -8.73562e+04 1.02381e+06 2.99499e+02 8.70144e+00 Constr. rmsd 3.03038e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29214999 vol min/aver 0.387! load imb.: force 10.1% pme mesh/force 1.086 Step Time 29215000 58430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45614e+03 2.46593e+04 1.78971e+04 1.88245e+02 3.46322e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63069e+04 -2.07428e+03 -2.59034e+05 6.52750e+02 -1.43484e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54752e+04 -8.80093e+04 1.02366e+06 2.96935e+02 -1.16191e+02 Constr. rmsd 3.01344e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29215999 vol min/aver 0.365! load imb.: force 10.5% pme mesh/force 1.036 Step Time 29216000 58432.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51932e+03 2.41499e+04 1.78208e+04 2.26482e+02 3.38568e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64468e+04 -1.95123e+03 -2.59349e+05 6.45474e+02 -1.44106e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51393e+04 -8.89663e+04 1.02382e+06 2.95137e+02 -3.72606e+02 Constr. rmsd 3.04429e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29216999 vol min/aver 0.386! load imb.: force 9.6% pme mesh/force 1.068 Step Time 29217000 58434.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47719e+03 2.44735e+04 1.80744e+04 2.28197e+02 3.43025e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62131e+04 -2.08812e+03 -2.59472e+05 6.10891e+02 -1.44053e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54768e+04 -8.85762e+04 1.02375e+06 2.96944e+02 1.39342e+02 Constr. rmsd 2.97392e-06 DD step 29217999 vol min/aver 0.367 load imb.: force 10.9% pme mesh/force 1.094 Step Time 29218000 58436.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29104e+03 2.42306e+04 1.78428e+04 2.06670e+02 3.53580e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61490e+04 -2.28513e+03 -2.58472e+05 5.84972e+02 -1.43917e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54100e+04 -8.85067e+04 1.02376e+06 2.96586e+02 2.37610e+02 Constr. rmsd 2.99565e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29218999 vol min/aver 0.362! load imb.: force 10.9% pme mesh/force 1.053 Step Time 29219000 58438.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47737e+03 2.45762e+04 1.78833e+04 1.82022e+02 3.45891e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63578e+04 -2.16926e+03 -2.58928e+05 6.76409e+02 -1.43486e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51071e+04 -8.83787e+04 1.02384e+06 2.94965e+02 -1.29919e+02 Constr. rmsd 2.97425e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29219999 vol min/aver 0.366! load imb.: force 14.5% pme mesh/force 1.060 Step Time 29220000 58440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50131e+03 2.44840e+04 1.78592e+04 1.71103e+02 3.56186e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63050e+04 -2.29083e+03 -2.58767e+05 6.81800e+02 -1.43493e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55377e+04 -8.79556e+04 1.02386e+06 2.97270e+02 2.08461e+01 Constr. rmsd 3.06832e-06 DD step 29220999 vol min/aver 0.379 load imb.: force 9.4% pme mesh/force 1.098 Step Time 29221000 58442.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55461e+03 2.45647e+04 1.77307e+04 1.52763e+02 3.36545e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60680e+04 -1.52470e+03 -2.59602e+05 6.26154e+02 -1.44065e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56034e+04 -8.84612e+04 1.02392e+06 2.97621e+02 -1.75577e+02 Constr. rmsd 3.07698e-06 DD step 29221999 vol min/aver 0.385 load imb.: force 9.2% pme mesh/force 1.114 Step Time 29222000 58444.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31177e+03 2.41719e+04 1.77544e+04 1.91868e+02 3.46913e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64172e+04 -2.00552e+03 -2.59520e+05 6.08950e+02 -1.44600e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53556e+04 -8.92445e+04 1.02393e+06 2.96295e+02 3.59360e+02 Constr. rmsd 3.01643e-06 DD step 29222999 vol min/aver 0.366 load imb.: force 12.3% pme mesh/force 1.076 Step Time 29223000 58446.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54023e+03 2.37663e+04 1.77957e+04 1.55119e+02 3.38601e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63720e+04 -1.73439e+03 -2.60097e+05 5.97655e+02 -1.45218e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45153e+04 -9.07029e+04 1.02406e+06 2.91797e+02 -9.64537e+01 Constr. rmsd 2.96921e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29223999 vol min/aver 0.370! load imb.: force 9.3% pme mesh/force 1.063 Step Time 29224000 58448.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62896e+03 2.48707e+04 1.79196e+04 1.74356e+02 3.42191e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63244e+04 -2.16055e+03 -2.59559e+05 6.30634e+02 -1.43749e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55501e+04 -8.81990e+04 1.02430e+06 2.97336e+02 2.00970e+02 Constr. rmsd 2.95820e-06 DD step 29224999 vol min/aver 0.365 load imb.: force 15.4% pme mesh/force 1.071 Step Time 29225000 58450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45270e+03 2.39405e+04 1.78194e+04 1.74560e+02 3.51967e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65891e+04 -1.77714e+03 -2.60395e+05 6.05634e+02 -1.45070e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49381e+04 -9.01321e+04 1.02408e+06 2.94060e+02 -3.61736e+01 Constr. rmsd 3.06364e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29225999 vol min/aver 0.362! load imb.: force 10.6% pme mesh/force 1.122 Step Time 29226000 58452.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55805e+03 2.44743e+04 1.79176e+04 1.59166e+02 3.38623e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61847e+04 -2.05723e+03 -2.59639e+05 6.50350e+02 -1.44366e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52685e+04 -8.90978e+04 1.02409e+06 2.95829e+02 -1.97209e+02 Constr. rmsd 3.11286e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29226999 vol min/aver 0.349! load imb.: force 9.8% pme mesh/force 1.081 Step Time 29227000 58454.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66720e+03 2.40738e+04 1.79515e+04 1.76893e+02 3.52035e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61569e+04 -2.52851e+03 -2.58725e+05 6.63731e+02 -1.44044e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58293e+04 -8.82143e+04 1.02426e+06 2.98831e+02 -4.84300e+02 Constr. rmsd 2.98016e-06 DD step 29227999 vol min/aver 0.361 load imb.: force 11.1% pme mesh/force 1.086 Step Time 29228000 58456.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35390e+03 2.43409e+04 1.79969e+04 2.11783e+02 3.56990e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62650e+04 -2.39647e+03 -2.59227e+05 6.14483e+02 -1.44271e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64236e+04 -8.78474e+04 1.02424e+06 3.02012e+02 9.11411e+01 Constr. rmsd 3.11609e-06 DD step 29228999 vol min/aver 0.365 load imb.: force 9.0% pme mesh/force 1.085 Step Time 29229000 58458.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62094e+03 2.39107e+04 1.79562e+04 2.31020e+02 3.50379e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64207e+04 -2.66464e+03 -2.58693e+05 6.15090e+02 -1.44099e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57869e+04 -8.83125e+04 1.02424e+06 2.98604e+02 -9.27837e+01 Constr. rmsd 2.95821e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29229999 vol min/aver 0.374! load imb.: force 12.4% pme mesh/force 1.087 Step Time 29230000 58460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51842e+03 2.39629e+04 1.79033e+04 1.73072e+02 3.46415e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64096e+04 -2.24518e+03 -2.58933e+05 6.16574e+02 -1.44130e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47097e+04 -8.94202e+04 1.02419e+06 2.92838e+02 -2.91247e+02 Constr. rmsd 2.89200e-06 DD step 29230999 vol min/aver 0.365 load imb.: force 9.3% pme mesh/force 1.081 Step Time 29231000 58462.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62704e+03 2.43472e+04 1.79954e+04 1.92371e+02 3.37176e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62578e+04 -2.83664e+03 -2.58546e+05 6.33357e+02 -1.43958e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49467e+04 -8.90108e+04 1.02432e+06 2.94106e+02 -3.12156e+02 Constr. rmsd 2.96073e-06 DD step 29231999 vol min/aver 0.362 load imb.: force 11.9% pme mesh/force 1.047 Step Time 29232000 58464.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64444e+03 2.41933e+04 1.79333e+04 1.72041e+02 3.31767e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62403e+04 -2.33485e+03 -2.59022e+05 6.43653e+02 -1.44212e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58423e+04 -8.83699e+04 1.02426e+06 2.98900e+02 -2.11057e+02 Constr. rmsd 3.01770e-06 DD step 29232999 vol min/aver 0.387 load imb.: force 9.9% pme mesh/force 1.076 Step Time 29233000 58466.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43329e+03 2.42238e+04 1.76040e+04 1.83822e+02 3.47115e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62560e+04 -2.55259e+03 -2.58527e+05 6.18641e+02 -1.44288e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48345e+04 -8.94539e+04 1.02423e+06 2.93506e+02 -3.30660e+02 Constr. rmsd 2.98484e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29233999 vol min/aver 0.351! load imb.: force 11.0% pme mesh/force 1.092 Step Time 29234000 58468.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39018e+03 2.44672e+04 1.78298e+04 2.21043e+02 3.51668e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62036e+04 -2.13883e+03 -2.59047e+05 6.06685e+02 -1.43951e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52641e+04 -8.86868e+04 1.02446e+06 2.95805e+02 1.75500e+02 Constr. rmsd 2.91921e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29234999 vol min/aver 0.353! load imb.: force 9.1% pme mesh/force 1.105 Step Time 29235000 58470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44355e+03 2.45147e+04 1.80012e+04 1.56178e+02 3.47193e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60566e+04 -1.86337e+03 -2.59259e+05 6.72578e+02 -1.43806e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55137e+04 -8.82920e+04 1.02453e+06 2.97141e+02 1.98456e+02 Constr. rmsd 3.08374e-06 DD step 29235999 vol min/aver 0.345 load imb.: force 12.3% pme mesh/force 1.060 Step Time 29236000 58472.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56273e+03 2.41366e+04 1.80017e+04 1.88933e+02 3.44470e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61302e+04 -2.44122e+03 -2.59426e+05 6.61286e+02 -1.44741e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50695e+04 -8.96714e+04 1.02443e+06 2.94763e+02 -2.23011e+02 Constr. rmsd 3.12087e-06 DD step 29236999 vol min/aver 0.342 load imb.: force 11.7% pme mesh/force 1.128 Step Time 29237000 58474.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37122e+03 2.44031e+04 1.79391e+04 1.63730e+02 3.53198e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61762e+04 -1.86515e+03 -2.59534e+05 6.27509e+02 -1.44186e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53394e+04 -8.88470e+04 1.02449e+06 2.96208e+02 4.15420e+01 Constr. rmsd 3.09023e-06 DD step 29237999 vol min/aver 0.355 load imb.: force 8.8% pme mesh/force 1.057 Step Time 29238000 58476.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52291e+03 2.47639e+04 1.79249e+04 1.60365e+02 3.45906e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62950e+04 -1.03218e+03 -2.59762e+05 6.53132e+02 -1.43015e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58317e+04 -8.71830e+04 1.02456e+06 2.98843e+02 3.96573e+02 Constr. rmsd 2.94628e-06 DD step 29238999 vol min/aver 0.358 load imb.: force 13.0% pme mesh/force 1.062 Step Time 29239000 58478.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54912e+03 2.43697e+04 1.80726e+04 1.78692e+02 3.44149e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60941e+04 -2.11628e+03 -2.58893e+05 6.23525e+02 -1.43680e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56809e+04 -8.79990e+04 1.02463e+06 2.98036e+02 1.09915e+02 Constr. rmsd 3.22504e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29239999 vol min/aver 0.361! load imb.: force 12.0% pme mesh/force 1.031 Step Time 29240000 58480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51111e+03 2.44952e+04 1.77924e+04 1.82549e+02 3.52324e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61623e+04 -1.51351e+03 -2.59899e+05 6.29046e+02 -1.44117e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51730e+04 -8.89435e+04 1.02468e+06 2.95318e+02 8.20154e+01 Constr. rmsd 2.94752e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29240999 vol min/aver 0.333! load imb.: force 11.9% pme mesh/force 1.090 Step Time 29241000 58482.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63390e+03 2.42979e+04 1.79247e+04 2.05984e+02 3.46537e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59696e+04 -1.64814e+03 -2.59988e+05 6.25432e+02 -1.44513e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53125e+04 -8.92007e+04 1.02476e+06 2.96064e+02 1.00098e+02 Constr. rmsd 2.97555e-06 DD step 29241999 vol min/aver 0.336 load imb.: force 9.6% pme mesh/force 1.091 Step Time 29242000 58484.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60685e+03 2.39813e+04 1.79950e+04 1.83411e+02 3.34893e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61401e+04 -1.57125e+03 -2.59876e+05 5.90412e+02 -1.44602e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49432e+04 -8.96585e+04 1.02480e+06 2.94088e+02 6.30613e+01 Constr. rmsd 2.99062e-06 DD step 29242999 vol min/aver 0.329 load imb.: force 9.4% pme mesh/force 1.087 Step Time 29243000 58486.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61280e+03 2.44831e+04 1.79407e+04 2.11258e+02 3.43674e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61625e+04 -2.03405e+03 -2.59133e+05 6.24740e+02 -1.43695e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55928e+04 -8.81024e+04 1.02486e+06 2.97565e+02 -6.10541e+02 Constr. rmsd 3.10173e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29243999 vol min/aver 0.346! load imb.: force 10.8% pme mesh/force 1.078 Step Time 29244000 58488.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54172e+03 2.45025e+04 1.78248e+04 1.70096e+02 3.45950e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62922e+04 -2.26217e+03 -2.58655e+05 6.25246e+02 -1.43501e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55695e+04 -8.79318e+04 1.02491e+06 2.97440e+02 4.38626e+02 Constr. rmsd 2.90605e-06 DD step 29244999 vol min/aver 0.338 load imb.: force 10.5% pme mesh/force 1.127 Step Time 29245000 58490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58211e+03 2.45317e+04 1.79027e+04 1.76595e+02 3.38909e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59878e+04 -1.83041e+03 -2.59432e+05 6.02983e+02 -1.44089e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54756e+04 -8.86136e+04 1.02498e+06 2.96937e+02 9.43130e+01 Constr. rmsd 2.97762e-06 DD step 29245999 vol min/aver 0.346 load imb.: force 11.6% pme mesh/force 1.080 Step Time 29246000 58492.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58357e+03 2.43964e+04 1.79232e+04 1.89594e+02 3.43348e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59119e+04 -1.45569e+03 -2.59295e+05 6.22489e+02 -1.43690e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59687e+04 -8.77215e+04 1.02491e+06 2.99576e+02 1.74941e+02 Constr. rmsd 3.07223e-06 DD step 29246999 vol min/aver 0.368 load imb.: force 13.8% pme mesh/force 1.068 Step Time 29247000 58494.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51769e+03 2.41733e+04 1.79581e+04 1.82548e+02 3.54498e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60735e+04 -2.13757e+03 -2.58859e+05 6.59359e+02 -1.43888e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46873e+04 -8.92002e+04 1.02493e+06 2.92718e+02 2.94007e+02 Constr. rmsd 3.00595e-06 DD step 29247999 vol min/aver 0.361 load imb.: force 12.1% pme mesh/force 1.093 Step Time 29248000 58496.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55059e+03 2.38449e+04 1.81019e+04 1.55357e+02 3.42932e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61646e+04 -2.06102e+03 -2.59416e+05 6.12156e+02 -1.44618e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54138e+04 -8.92040e+04 1.02502e+06 2.96606e+02 4.56711e+01 Constr. rmsd 3.07691e-06 DD step 29248999 vol min/aver 0.362 load imb.: force 10.1% pme mesh/force 1.109 Step Time 29249000 58498.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63018e+03 2.41143e+04 1.79733e+04 1.58580e+02 3.37916e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60841e+04 -1.80198e+03 -2.59566e+05 6.15446e+02 -1.44413e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49950e+04 -8.94178e+04 1.02507e+06 2.94365e+02 -1.07340e+02 Constr. rmsd 2.89628e-06 DD step 29249999 vol min/aver 0.368 load imb.: force 9.2% pme mesh/force 1.057 Step Time 29250000 58500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46269e+03 2.44383e+04 1.79270e+04 1.74361e+02 3.46331e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61040e+04 -1.96724e+03 -2.59969e+05 6.61214e+02 -1.44705e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59393e+04 -8.87660e+04 1.02520e+06 2.99420e+02 1.04616e+02 Constr. rmsd 3.04734e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29250999 vol min/aver 0.374! load imb.: force 11.3% pme mesh/force 1.039 Step Time 29251000 58502.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44797e+03 2.44432e+04 1.80178e+04 2.07652e+02 3.45279e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60774e+04 -2.63222e+03 -2.58716e+05 5.96934e+02 -1.44105e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45125e+04 -8.95921e+04 1.02527e+06 2.91783e+02 -6.19360e+01 Constr. rmsd 2.98780e-06 DD step 29251999 vol min/aver 0.363 load imb.: force 10.3% pme mesh/force 1.071 Step Time 29252000 58504.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44765e+03 2.46917e+04 1.80792e+04 1.80446e+02 3.64071e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61342e+04 -1.82757e+03 -2.59099e+05 6.46427e+02 -1.43106e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48944e+04 -8.82118e+04 1.02522e+06 2.93826e+02 5.62206e+02 Constr. rmsd 2.88562e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29252999 vol min/aver 0.356! load imb.: force 9.1% pme mesh/force 1.085 Step Time 29253000 58506.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47729e+03 2.45487e+04 1.79930e+04 2.14652e+02 3.46124e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59685e+04 -1.74162e+03 -2.59056e+05 6.63007e+02 -1.43471e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59397e+04 -8.75314e+04 1.02523e+06 2.99421e+02 -1.48146e+01 Constr. rmsd 3.13172e-06 DD step 29253999 vol min/aver 0.361 load imb.: force 10.9% pme mesh/force 1.078 Step Time 29254000 58508.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56205e+03 2.45012e+04 1.78838e+04 1.58063e+02 3.51084e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61189e+04 -1.49521e+03 -2.59262e+05 6.27340e+02 -1.43395e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46720e+04 -8.87227e+04 1.02518e+06 2.92636e+02 1.41867e+02 Constr. rmsd 2.93936e-06 DD step 29254999 vol min/aver 0.351 load imb.: force 11.6% pme mesh/force 1.064 Step Time 29255000 58510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55371e+03 2.41673e+04 1.78782e+04 1.93078e+02 3.38617e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60511e+04 -1.50595e+03 -2.59959e+05 6.42426e+02 -1.44593e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51592e+04 -8.94338e+04 1.02513e+06 2.95244e+02 6.31764e+01 Constr. rmsd 2.98786e-06 DD step 29255999 vol min/aver 0.326 load imb.: force 9.5% pme mesh/force 1.092 Step Time 29256000 58512.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.79944e+03 2.39511e+04 1.77983e+04 1.77891e+02 3.32886e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61821e+04 -1.80461e+03 -2.59514e+05 6.11861e+02 -1.44469e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54297e+04 -8.90396e+04 1.02514e+06 2.96692e+02 -4.23610e+02 Constr. rmsd 2.92630e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29256999 vol min/aver 0.334! load imb.: force 9.9% pme mesh/force 1.094 Step Time 29257000 58514.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62352e+03 2.44116e+04 1.77893e+04 1.76148e+02 3.37140e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60625e+04 -1.52631e+03 -2.59210e+05 6.50450e+02 -1.43651e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50824e+04 -8.85684e+04 1.02526e+06 2.94833e+02 2.20492e+02 Constr. rmsd 2.97405e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29257999 vol min/aver 0.349! load imb.: force 14.3% pme mesh/force 1.075 Step Time 29258000 58516.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59437e+03 2.39502e+04 1.81005e+04 2.03523e+02 3.40974e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59450e+04 -2.46084e+03 -2.58850e+05 6.11773e+02 -1.44496e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56684e+04 -8.88275e+04 1.02539e+06 2.97969e+02 -5.65043e+02 Constr. rmsd 3.00639e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29258999 vol min/aver 0.350! load imb.: force 8.4% pme mesh/force 1.087 Step Time 29259000 58518.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64386e+03 2.49884e+04 1.80026e+04 2.03611e+02 3.45445e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60271e+04 -2.03636e+03 -2.58960e+05 6.92061e+02 -1.42985e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62927e+04 -8.66920e+04 1.02551e+06 3.01311e+02 5.14548e+02 Constr. rmsd 3.11560e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29259999 vol min/aver 0.336! load imb.: force 11.5% pme mesh/force 1.055 Step Time 29260000 58520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41586e+03 2.44918e+04 1.80665e+04 1.87714e+02 3.41676e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60582e+04 -1.93395e+03 -2.58781e+05 6.12842e+02 -1.43465e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58223e+04 -8.76431e+04 1.02553e+06 2.98793e+02 1.17770e+02 Constr. rmsd 3.02365e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29260999 vol min/aver 0.357! load imb.: force 9.5% pme mesh/force 1.069 Step Time 29261000 58522.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52328e+03 2.44398e+04 1.77558e+04 2.05145e+02 3.53960e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63874e+04 -1.86688e+03 -2.59124e+05 6.04223e+02 -1.43536e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59423e+04 -8.75932e+04 1.02565e+06 2.99436e+02 1.19827e+02 Constr. rmsd 2.86009e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29261999 vol min/aver 0.373! load imb.: force 9.5% pme mesh/force 1.066 Step Time 29262000 58524.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54955e+03 2.41381e+04 1.80391e+04 2.12104e+02 3.50627e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61467e+04 -2.34431e+03 -2.58018e+05 6.17156e+02 -1.43154e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61200e+04 -8.70336e+04 1.02554e+06 3.00386e+02 2.96209e+02 Constr. rmsd 3.04123e-06 DD step 29262999 vol min/aver 0.343 load imb.: force 11.8% pme mesh/force 1.075 Step Time 29263000 58526.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45615e+03 2.47648e+04 1.78317e+04 1.74648e+02 3.36950e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59031e+04 -2.09352e+03 -2.59060e+05 6.62283e+02 -1.43991e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54777e+04 -8.85136e+04 1.02563e+06 2.96949e+02 -3.07190e+02 Constr. rmsd 2.95421e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29263999 vol min/aver 0.383! load imb.: force 8.2% pme mesh/force 1.081 Step Time 29264000 58528.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62773e+03 2.43813e+04 1.78958e+04 1.95699e+02 3.46182e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62311e+04 -2.21295e+03 -2.58997e+05 6.12365e+02 -1.43805e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55370e+04 -8.82676e+04 1.02561e+06 2.97266e+02 -1.37807e+02 Constr. rmsd 2.96226e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29264999 vol min/aver 0.366! load imb.: force 12.8% pme mesh/force 1.056 Step Time 29265000 58530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48585e+03 2.38594e+04 1.78990e+04 1.70201e+02 3.51793e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61651e+04 -2.21805e+03 -2.60132e+05 6.00876e+02 -1.45652e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50045e+04 -9.06470e+04 1.02580e+06 2.94416e+02 -1.37154e+02 Constr. rmsd 2.95972e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 29265999 vol min/aver 0.366! load imb.: force 10.8% pme mesh/force 1.095 Step Time 29266000 58532.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24238e+03 2.39992e+04 1.78062e+04 1.46630e+02 3.43614e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62266e+04 -2.21984e+03 -2.59073e+05 6.75781e+02 -1.44760e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48672e+04 -8.98930e+04 1.02578e+06 2.93681e+02 1.98008e+02 Constr. rmsd 3.00731e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29266999 vol min/aver 0.374! load imb.: force 9.7% pme mesh/force 1.056 Step Time 29267000 58534.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50271e+03 2.36865e+04 1.80051e+04 1.65819e+02 3.48115e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60691e+04 -2.11517e+03 -2.59401e+05 5.67789e+02 -1.45038e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49004e+04 -9.01378e+04 1.02577e+06 2.93859e+02 -1.16728e+02 Constr. rmsd 2.96925e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29267999 vol min/aver 0.351! load imb.: force 10.9% pme mesh/force 1.077 Step Time 29268000 58536.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33695e+03 2.37828e+04 1.76418e+04 1.53680e+02 3.48826e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63507e+04 -1.76914e+03 -2.60649e+05 6.39249e+02 -1.46024e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49284e+04 -9.10959e+04 1.02583e+06 2.94008e+02 1.91560e+02 Constr. rmsd 2.92787e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29268999 vol min/aver 0.351! load imb.: force 13.0% pme mesh/force 1.053 Step Time 29269000 58538.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41531e+03 2.43280e+04 1.79249e+04 1.74555e+02 3.40116e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59826e+04 -1.60140e+03 -2.59876e+05 5.90797e+02 -1.44660e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50388e+04 -8.96212e+04 1.02596e+06 2.94600e+02 3.15403e+02 Constr. rmsd 2.97335e-06 DD step 29269999 vol min/aver 0.343 load imb.: force 12.1% pme mesh/force 1.076 Step Time 29270000 58540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59074e+03 2.41790e+04 1.79567e+04 1.63134e+02 3.48437e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60911e+04 -1.76057e+03 -2.60110e+05 5.95797e+02 -1.44810e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49949e+04 -8.98147e+04 1.02587e+06 2.94364e+02 -2.45657e+02 Constr. rmsd 2.90076e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29270999 vol min/aver 0.368! load imb.: force 11.2% pme mesh/force 1.067 Step Time 29271000 58542.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43781e+03 2.42869e+04 1.78638e+04 1.74677e+02 3.39857e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59854e+04 -2.12624e+03 -2.58997e+05 6.57561e+02 -1.44318e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45269e+04 -8.97912e+04 1.02585e+06 2.91859e+02 -1.85977e+01 Constr. rmsd 3.03575e-06 DD step 29271999 vol min/aver 0.370 load imb.: force 12.7% pme mesh/force 1.089 Step Time 29272000 58544.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57035e+03 2.43599e+04 1.80103e+04 1.70164e+02 3.44047e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62918e+04 -1.96032e+03 -2.59757e+05 6.06056e+02 -1.44268e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54864e+04 -8.87815e+04 1.02592e+06 2.96995e+02 -1.23411e+02 Constr. rmsd 2.88782e-06 DD step 29272999 vol min/aver 0.363 load imb.: force 10.2% pme mesh/force 1.071 Step Time 29273000 58546.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55007e+03 2.42160e+04 1.78925e+04 1.62342e+02 3.50201e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62933e+04 -1.56214e+03 -2.60639e+05 6.19477e+02 -1.44965e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42669e+04 -9.06985e+04 1.02597e+06 2.90468e+02 2.27341e+02 Constr. rmsd 2.78886e-06 DD step 29273999 vol min/aver 0.356 load imb.: force 9.3% pme mesh/force 1.094 Step Time 29274000 58548.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35207e+03 2.41155e+04 1.78365e+04 2.16277e+02 3.42684e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64200e+04 -1.07578e+03 -2.61263e+05 6.20184e+02 -1.45352e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48126e+04 -9.05391e+04 1.02601e+06 2.93389e+02 1.93799e+02 Constr. rmsd 2.94758e-06 DD step 29274999 vol min/aver 0.359 load imb.: force 11.0% pme mesh/force 1.065 Step Time 29275000 58550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50760e+03 2.42269e+04 1.79148e+04 1.72007e+02 3.39392e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61498e+04 -1.41354e+03 -2.60560e+05 6.36474e+02 -1.44972e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45107e+04 -9.04611e+04 1.02598e+06 2.91773e+02 1.27046e+02 Constr. rmsd 2.96137e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29275999 vol min/aver 0.364! load imb.: force 10.6% pme mesh/force 1.089 Step Time 29276000 58552.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72867e+03 2.44524e+04 1.76434e+04 1.59156e+02 3.35448e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63443e+04 -1.54375e+03 -2.59817e+05 6.69967e+02 -1.44009e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46170e+04 -8.93917e+04 1.02613e+06 2.92341e+02 -1.18893e+02 Constr. rmsd 3.01978e-06 DD step 29276999 vol min/aver 0.350 load imb.: force 8.9% pme mesh/force 1.074 Step Time 29277000 58554.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49234e+03 2.42840e+04 1.77762e+04 1.68309e+02 3.50722e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64929e+04 -1.64455e+03 -2.60323e+05 5.99873e+02 -1.44647e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44607e+04 -9.01858e+04 1.02606e+06 2.91505e+02 4.21320e+01 Constr. rmsd 2.85545e-06 DD step 29277999 vol min/aver 0.324 load imb.: force 11.5% pme mesh/force 1.084 Step Time 29278000 58556.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60896e+03 2.40014e+04 1.78143e+04 1.42827e+02 3.40165e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64250e+04 -1.94210e+03 -2.60125e+05 6.06441e+02 -1.45067e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57647e+04 -8.93022e+04 1.02598e+06 2.98485e+02 -4.04937e+02 Constr. rmsd 3.09523e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29278999 vol min/aver 0.364! load imb.: force 7.0% pme mesh/force 1.095 Step Time 29279000 58558.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56931e+03 2.42663e+04 1.78912e+04 1.76056e+02 3.48022e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63458e+04 -2.62194e+03 -2.58823e+05 6.36837e+02 -1.44079e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56992e+04 -8.83799e+04 1.02606e+06 2.98134e+02 -2.25692e+02 Constr. rmsd 2.98442e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29279999 vol min/aver 0.362! load imb.: force 7.6% pme mesh/force 1.064 Step Time 29280000 58560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40970e+03 2.42504e+04 1.77066e+04 1.87075e+02 3.38719e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63135e+04 -1.44515e+03 -2.60112e+05 6.11516e+02 -1.44691e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52281e+04 -8.94629e+04 1.02610e+06 2.95613e+02 6.26013e+01 Constr. rmsd 3.07116e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29280999 vol min/aver 0.347! load imb.: force 10.8% pme mesh/force 1.097 Step Time 29281000 58562.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61161e+03 2.45468e+04 1.80095e+04 1.80707e+02 3.40657e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61840e+04 -1.87578e+03 -2.59772e+05 6.33281e+02 -1.44076e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54202e+04 -8.86555e+04 1.02638e+06 2.96641e+02 -6.67262e+00 Constr. rmsd 3.05616e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29281999 vol min/aver 0.352! load imb.: force 11.0% pme mesh/force 1.058 Step Time 29282000 58564.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57492e+03 2.41977e+04 1.80031e+04 2.02947e+02 3.57382e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63241e+04 -2.01502e+03 -2.59293e+05 6.55196e+02 -1.43776e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55560e+04 -8.82199e+04 1.02617e+06 2.97368e+02 6.14011e+01 Constr. rmsd 3.14567e-06 DD step 29282999 vol min/aver 0.333 load imb.: force 8.5% pme mesh/force 1.134 Step Time 29283000 58566.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50638e+03 2.44699e+04 1.80633e+04 1.98546e+02 3.51665e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60142e+04 -1.46036e+03 -2.59779e+05 6.21740e+02 -1.43848e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53097e+04 -8.85385e+04 1.02625e+06 2.96049e+02 3.35066e+02 Constr. rmsd 2.95779e-06 DD step 29283999 vol min/aver 0.347 load imb.: force 10.1% pme mesh/force 1.119 Step Time 29284000 58568.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52864e+03 2.39249e+04 1.78957e+04 2.07980e+02 3.50981e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62900e+04 -1.69552e+03 -2.60029e+05 6.33283e+02 -1.44734e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52152e+04 -8.95192e+04 1.02619e+06 2.95543e+02 2.29527e+02 Constr. rmsd 2.97486e-06 DD step 29284999 vol min/aver 0.329 load imb.: force 11.3% pme mesh/force 1.055 Step Time 29285000 58570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35671e+03 2.44908e+04 1.80965e+04 2.17796e+02 3.38416e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60572e+04 -1.87288e+03 -2.59458e+05 6.27741e+02 -1.44100e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50918e+04 -8.90082e+04 1.02628e+06 2.94883e+02 3.03173e+02 Constr. rmsd 2.92818e-06 DD step 29285999 vol min/aver 0.352 load imb.: force 9.4% pme mesh/force 1.148 Step Time 29286000 58572.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63878e+03 2.40091e+04 1.79129e+04 1.67213e+02 3.42175e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62384e+04 -1.86917e+03 -2.59730e+05 6.61555e+02 -1.44550e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57868e+04 -8.87631e+04 1.02627e+06 2.98603e+02 -2.03817e+02 Constr. rmsd 3.06765e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29286999 vol min/aver 0.361! load imb.: force 10.9% pme mesh/force 1.108 Step Time 29287000 58574.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41372e+03 2.46138e+04 1.79045e+04 1.57342e+02 3.42080e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60443e+04 -1.96522e+03 -2.58957e+05 6.18966e+02 -1.43749e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52044e+04 -8.85448e+04 1.02640e+06 2.95486e+02 3.73575e+02 Constr. rmsd 3.09446e-06 DD step 29287999 vol min/aver 0.357 load imb.: force 10.8% pme mesh/force 1.084 Step Time 29288000 58576.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49035e+03 2.40192e+04 1.78846e+04 1.76981e+02 3.44968e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62264e+04 -1.21543e+03 -2.60068e+05 6.02265e+02 -1.44434e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46349e+04 -8.97987e+04 1.02628e+06 2.92437e+02 4.27735e+01 Constr. rmsd 2.94137e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29288999 vol min/aver 0.355! load imb.: force 10.1% pme mesh/force 1.147 Step Time 29289000 58578.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39968e+03 2.42259e+04 1.78701e+04 2.15082e+02 3.51430e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62286e+04 -2.22609e+03 -2.58685e+05 6.37471e+02 -1.43820e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55144e+04 -8.83056e+04 1.02626e+06 2.97145e+02 -1.49010e+02 Constr. rmsd 3.04402e-06 DD step 29289999 vol min/aver 0.378 load imb.: force 12.3% pme mesh/force 1.111 Step Time 29290000 58580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46752e+03 2.43367e+04 1.80383e+04 1.98445e+02 3.54109e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62051e+04 -2.25889e+03 -2.58339e+05 5.99602e+02 -1.43211e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58438e+04 -8.73669e+04 1.02635e+06 2.98908e+02 -3.44840e+02 Constr. rmsd 2.95308e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 29290999 vol min/aver 0.359! load imb.: force 9.9% pme mesh/force 1.141 Step Time 29291000 58582.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57279e+03 2.45781e+04 1.80864e+04 1.88623e+02 3.35803e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59959e+04 -1.88851e+03 -2.58464e+05 5.77771e+02 -1.42995e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49967e+04 -8.79981e+04 1.02658e+06 2.94374e+02 -1.92719e+02 Constr. rmsd 3.11453e-06 DD step 29291999 vol min/aver 0.368 load imb.: force 8.8% pme mesh/force 1.085 Step Time 29292000 58584.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43642e+03 2.38907e+04 1.78642e+04 1.70020e+02 3.44612e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61743e+04 -1.87276e+03 -2.59136e+05 6.10698e+02 -1.44416e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51580e+04 -8.92583e+04 1.02648e+06 2.95237e+02 -1.93848e+02 Constr. rmsd 3.06737e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29292999 vol min/aver 0.363! load imb.: force 10.0% pme mesh/force 1.113 Step Time 29293000 58586.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41384e+03 2.40457e+04 1.80839e+04 1.88776e+02 3.49512e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64135e+04 -1.71260e+03 -2.59761e+05 6.40655e+02 -1.44192e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55256e+04 -8.86668e+04 1.02653e+06 2.97205e+02 6.26471e+02 Constr. rmsd 3.03179e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29293999 vol min/aver 0.377! load imb.: force 9.7% pme mesh/force 1.162 Step Time 29294000 58588.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49728e+03 2.38601e+04 1.79746e+04 1.88832e+02 3.41462e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61364e+04 -2.13232e+03 -2.58286e+05 6.44301e+02 -1.43702e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53092e+04 -8.83925e+04 1.02643e+06 2.96047e+02 -1.53774e+01 Constr. rmsd 2.95270e-06 DD step 29294999 vol min/aver 0.366 load imb.: force 11.2% pme mesh/force 1.080 Step Time 29295000 58590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39412e+03 2.39601e+04 1.78621e+04 2.12223e+02 3.37341e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63624e+04 -2.36134e+03 -2.58748e+05 5.95843e+02 -1.44349e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51362e+04 -8.92124e+04 1.02641e+06 2.95121e+02 -4.94069e+02 Constr. rmsd 2.97695e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 29295999 vol min/aver 0.362! load imb.: force 10.4% pme mesh/force 1.152 Step Time 29296000 58592.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42018e+03 2.43364e+04 1.79152e+04 1.66711e+02 3.42746e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62298e+04 -2.94179e+03 -2.57900e+05 6.27850e+02 -1.43718e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49270e+04 -8.87906e+04 1.02666e+06 2.94001e+02 -1.51069e+02 Constr. rmsd 3.02929e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29296999 vol min/aver 0.366! load imb.: force 9.7% pme mesh/force 1.100 Step Time 29297000 58594.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35682e+03 2.45357e+04 1.81263e+04 1.50961e+02 3.55580e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61515e+04 -2.68128e+03 -2.57983e+05 5.74292e+02 -1.43213e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52598e+04 -8.79532e+04 1.02677e+06 2.95782e+02 1.41178e+02 Constr. rmsd 2.96166e-06 DD step 29297999 vol min/aver 0.380 load imb.: force 8.6% pme mesh/force 1.123 Step Time 29298000 58596.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53500e+03 2.42632e+04 1.79771e+04 1.57854e+02 3.39982e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62260e+04 -1.96801e+03 -2.59129e+05 6.35591e+02 -1.43903e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50457e+04 -8.88570e+04 1.02676e+06 2.94636e+02 5.19312e+01 Constr. rmsd 2.89816e-06 DD step 29298999 vol min/aver 0.387 load imb.: force 11.0% pme mesh/force 1.071 Step Time 29299000 58598.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60743e+03 2.43062e+04 1.80054e+04 1.88022e+02 3.43781e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60501e+04 -2.12228e+03 -2.59283e+05 6.48536e+02 -1.44162e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52634e+04 -8.88987e+04 1.02690e+06 2.95801e+02 3.45647e+02 Constr. rmsd 3.17677e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29299999 vol min/aver 0.360! load imb.: force 10.5% pme mesh/force 1.094 Step Time 29300000 58600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49735e+03 2.43317e+04 1.79558e+04 1.97821e+02 3.53411e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63301e+04 -2.65790e+03 -2.58272e+05 6.79402e+02 -1.43403e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52546e+04 -8.81487e+04 1.02692e+06 2.95754e+02 -2.79478e+02 Constr. rmsd 3.01253e-06 DD step 29300999 vol min/aver 0.329 load imb.: force 20.4% pme mesh/force 1.065 Step Time 29301000 58602.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43077e+03 2.42748e+04 1.78610e+04 1.75986e+02 3.40438e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61951e+04 -3.11624e+03 -2.57869e+05 5.96152e+02 -1.44047e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51514e+04 -8.88960e+04 1.02701e+06 2.95202e+02 -5.34452e+02 Constr. rmsd 3.08994e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29301999 vol min/aver 0.363! load imb.: force 12.3% pme mesh/force 1.065 Step Time 29302000 58604.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62450e+03 2.46569e+04 1.78732e+04 1.75892e+02 3.34995e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58270e+04 -2.56906e+03 -2.57580e+05 6.34572e+02 -1.43007e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56938e+04 -8.73133e+04 1.02701e+06 2.98105e+02 3.38548e+01 Constr. rmsd 3.04638e-06 DD step 29302999 vol min/aver 0.390 load imb.: force 16.5% pme mesh/force 1.093 Step Time 29303000 58606.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69649e+03 2.44916e+04 1.78429e+04 1.72240e+02 3.44350e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62133e+04 -1.80394e+03 -2.58422e+05 6.65964e+02 -1.42700e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56358e+04 -8.70641e+04 1.02695e+06 2.97795e+02 1.66574e+02 Constr. rmsd 2.98321e-06 DD step 29303999 vol min/aver 0.364 load imb.: force 13.3% pme mesh/force 1.154 Step Time 29304000 58608.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61511e+03 2.46333e+04 1.77800e+04 1.48720e+02 3.42992e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64706e+04 -2.49446e+03 -2.58486e+05 6.28065e+02 -1.43275e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59814e+04 -8.72935e+04 1.02711e+06 2.99644e+02 -9.60305e+01 Constr. rmsd 3.01444e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29304999 vol min/aver 0.361! load imb.: force 9.8% pme mesh/force 1.115 Step Time 29305000 58610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43549e+03 2.45257e+04 1.78444e+04 1.85613e+02 3.38623e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58051e+04 -1.59031e+03 -2.58979e+05 6.63172e+02 -1.43723e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60892e+04 -8.76341e+04 1.02724e+06 3.00222e+02 2.93021e+02 Constr. rmsd 3.00271e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29305999 vol min/aver 0.361! load imb.: force 10.5% pme mesh/force 1.109 Step Time 29306000 58612.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51852e+03 2.42826e+04 1.78261e+04 1.89600e+02 3.34645e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62628e+04 -3.09800e+03 -2.58369e+05 6.29402e+02 -1.44411e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58552e+04 -8.85562e+04 1.02735e+06 2.98969e+02 -2.79056e+02 Constr. rmsd 2.97551e-06 DD step 29306999 vol min/aver 0.365 load imb.: force 11.0% pme mesh/force 1.112 Step Time 29307000 58614.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29165e+03 2.41831e+04 1.80096e+04 1.99463e+02 3.62823e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63979e+04 -1.97299e+03 -2.59730e+05 6.71990e+02 -1.44321e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59494e+04 -8.83716e+04 1.02722e+06 2.99473e+02 3.86526e+02 Constr. rmsd 2.97427e-06 DD step 29307999 vol min/aver 0.343 load imb.: force 10.5% pme mesh/force 1.142 Step Time 29308000 58616.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51003e+03 2.43929e+04 1.79623e+04 1.34691e+02 3.41997e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62301e+04 -2.64705e+03 -2.58851e+05 6.06564e+02 -1.44241e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51853e+04 -8.90561e+04 1.02729e+06 2.95383e+02 -5.57184e+02 Constr. rmsd 2.98187e-06 DD step 29308999 vol min/aver 0.336 load imb.: force 9.6% pme mesh/force 1.152 Step Time 29309000 58618.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53543e+03 2.45355e+04 1.78679e+04 1.77207e+02 3.47144e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63291e+04 -1.67932e+03 -2.59996e+05 6.41757e+02 -1.44117e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51870e+04 -8.89295e+04 1.02738e+06 2.95393e+02 -9.06281e+00 Constr. rmsd 2.83086e-06 DD step 29309999 vol min/aver 0.335 load imb.: force 9.8% pme mesh/force 1.131 Step Time 29310000 58620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47629e+03 2.43488e+04 1.79010e+04 1.97171e+02 3.34820e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60808e+04 -2.56000e+03 -2.58825e+05 6.27166e+02 -1.44406e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48626e+04 -8.95431e+04 1.02736e+06 2.93656e+02 -3.17964e+02 Constr. rmsd 3.00804e-06 DD step 29310999 vol min/aver 0.335 load imb.: force 11.1% pme mesh/force 1.100 Step Time 29311000 58622.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61297e+03 2.39689e+04 1.78448e+04 1.71518e+02 3.60800e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63981e+04 -2.88897e+03 -2.58756e+05 6.05175e+02 -1.44436e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47459e+04 -8.96899e+04 1.02734e+06 2.93032e+02 -2.58722e+02 Constr. rmsd 2.96874e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29311999 vol min/aver 0.311! load imb.: force 11.4% pme mesh/force 1.127 Step Time 29312000 58624.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33077e+03 2.43958e+04 1.80776e+04 1.89671e+02 3.37489e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60966e+04 -2.85410e+03 -2.58383e+05 6.34092e+02 -1.44137e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47621e+04 -8.93754e+04 1.02745e+06 2.93118e+02 -3.13378e+02 Constr. rmsd 2.94776e-06 DD step 29312999 vol min/aver 0.337 load imb.: force 9.2% pme mesh/force 1.116 Step Time 29313000 58626.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54655e+03 2.42446e+04 1.77878e+04 1.74816e+02 3.35165e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60757e+04 -2.18025e+03 -2.59349e+05 6.00522e+02 -1.44748e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59231e+04 -8.88245e+04 1.02739e+06 2.99333e+02 -1.47106e+02 Constr. rmsd 3.05915e-06 DD step 29313999 vol min/aver 0.361 load imb.: force 7.3% pme mesh/force 1.120 Step Time 29314000 58628.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59080e+03 2.43000e+04 1.77236e+04 1.68329e+02 3.48842e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63797e+04 -1.29660e+03 -2.59900e+05 6.20616e+02 -1.43925e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60097e+04 -8.79157e+04 1.02730e+06 2.99796e+02 -1.57306e+01 Constr. rmsd 2.97530e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29314999 vol min/aver 0.311! load imb.: force 11.3% pme mesh/force 1.098 Step Time 29315000 58630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64954e+03 2.46244e+04 1.79807e+04 1.93915e+02 3.35479e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62825e+04 -1.84070e+03 -2.59724e+05 6.11737e+02 -1.43868e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61095e+04 -8.77580e+04 1.02757e+06 3.00331e+02 -1.10130e+02 Constr. rmsd 3.00898e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 29315999 vol min/aver 0.330! load imb.: force 13.1% pme mesh/force 1.060 Step Time 29316000 58632.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34802e+03 2.44723e+04 1.81087e+04 2.23836e+02 3.47959e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61197e+04 -2.22013e+03 -2.59413e+05 6.28582e+02 -1.44253e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55677e+04 -8.86849e+04 1.02753e+06 2.97430e+02 2.44082e+02 Constr. rmsd 2.94786e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29316999 vol min/aver 0.356! load imb.: force 7.3% pme mesh/force 1.099 Step Time 29317000 58634.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43451e+03 2.45012e+04 1.80279e+04 1.66335e+02 3.47487e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63473e+04 -2.16284e+03 -2.58876e+05 6.47051e+02 -1.43440e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62451e+04 -8.71948e+04 1.02737e+06 3.01056e+02 5.16859e+02 Constr. rmsd 3.21272e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29317999 vol min/aver 0.375! load imb.: force 10.0% pme mesh/force 1.081 Step Time 29318000 58636.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62999e+03 2.45487e+04 1.78832e+04 2.06422e+02 3.39709e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61339e+04 -1.94197e+03 -2.58160e+05 6.34195e+02 -1.42668e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58878e+04 -8.67806e+04 1.02742e+06 2.99143e+02 -1.93042e+02 Constr. rmsd 2.93109e-06 DD step 29318999 vol min/aver 0.370 load imb.: force 9.6% pme mesh/force 1.106 Step Time 29319000 58638.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.74874e+03 2.41024e+04 1.80368e+04 1.93967e+02 3.39602e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59791e+04 -2.39592e+03 -2.58272e+05 6.08648e+02 -1.43602e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61061e+04 -8.74959e+04 1.02748e+06 3.00312e+02 -5.04936e+02 Constr. rmsd 2.98599e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 29319999 vol min/aver 0.377! load imb.: force 9.4% pme mesh/force 1.124 Step Time 29320000 58640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67059e+03 2.44643e+04 1.79239e+04 1.81400e+02 3.35245e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58280e+04 -1.72309e+03 -2.58771e+05 6.43935e+02 -1.43430e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56697e+04 -8.77602e+04 1.02751e+06 2.97976e+02 -2.77719e+02 Constr. rmsd 3.03719e-06 DD step 29320999 vol min/aver 0.368 load imb.: force 10.5% pme mesh/force 1.126 Step Time 29321000 58642.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56441e+03 2.47733e+04 1.80537e+04 1.74781e+02 3.33009e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58954e+04 -2.70478e+03 -2.57052e+05 6.43814e+02 -1.42321e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58568e+04 -8.64644e+04 1.02764e+06 2.98978e+02 -5.27395e+02 Constr. rmsd 2.94431e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29321999 vol min/aver 0.373! load imb.: force 11.6% pme mesh/force 1.072 Step Time 29322000 58644.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39598e+03 2.40964e+04 1.79656e+04 1.76125e+02 3.34881e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61086e+04 -2.04453e+03 -2.58675e+05 6.78837e+02 -1.43949e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55034e+04 -8.84455e+04 1.02755e+06 2.97086e+02 -4.13162e+02 Constr. rmsd 2.92944e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29322999 vol min/aver 0.377! load imb.: force 12.2% pme mesh/force 1.067 Step Time 29323000 58646.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63583e+03 2.44834e+04 1.79852e+04 1.78396e+02 3.42184e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59816e+04 -2.05047e+03 -2.58952e+05 6.33789e+02 -1.43682e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56500e+04 -8.80322e+04 1.02771e+06 2.97871e+02 -2.14507e+02 Constr. rmsd 3.02376e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29323999 vol min/aver 0.369! load imb.: force 9.9% pme mesh/force 1.076 Step Time 29324000 58648.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41368e+03 2.42927e+04 1.77948e+04 2.14776e+02 3.33926e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63544e+04 -2.31096e+03 -2.58991e+05 6.50244e+02 -1.44242e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58669e+04 -8.83754e+04 1.02760e+06 2.99032e+02 -5.87042e+02 Constr. rmsd 3.05108e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29324999 vol min/aver 0.398! load imb.: force 11.3% pme mesh/force 1.123 Step Time 29325000 58650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39568e+03 2.47338e+04 1.82110e+04 1.68184e+02 3.46584e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63087e+04 -2.33776e+03 -2.58914e+05 6.35013e+02 -1.43333e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59363e+04 -8.73968e+04 1.02778e+06 2.99403e+02 -3.10816e+02 Constr. rmsd 3.07980e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 29325999 vol min/aver 0.360! load imb.: force 10.8% pme mesh/force 1.131 Step Time 29326000 58652.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54647e+03 2.43437e+04 1.79437e+04 1.66374e+02 3.45973e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61957e+04 -2.09578e+03 -2.59290e+05 6.17556e+02 -1.44113e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56268e+04 -8.84859e+04 1.02782e+06 2.97747e+02 4.55520e+02 Constr. rmsd 3.14801e-06 DD step 29326999 vol min/aver 0.365 load imb.: force 8.3% pme mesh/force 1.133 Step Time 29327000 58654.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57442e+03 2.44066e+04 1.79630e+04 2.15997e+02 3.38761e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59888e+04 -2.69056e+03 -2.57900e+05 6.22200e+02 -1.43431e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53088e+04 -8.81227e+04 1.02785e+06 2.96044e+02 -5.39114e+02 Constr. rmsd 3.06925e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29327999 vol min/aver 0.361! load imb.: force 13.1% pme mesh/force 1.050 Step Time 29328000 58656.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36221e+03 2.46706e+04 1.76533e+04 2.22047e+02 3.33857e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60205e+04 -1.87970e+03 -2.59513e+05 6.47891e+02 -1.44477e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56555e+04 -8.88216e+04 1.02785e+06 2.97900e+02 9.43343e+01 Constr. rmsd 3.05935e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 29328999 vol min/aver 0.367! load imb.: force 9.1% pme mesh/force 1.117 Step Time 29329000 58658.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45979e+03 2.45013e+04 1.78390e+04 2.05567e+02 3.39924e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61105e+04 -2.45335e+03 -2.58372e+05 6.03163e+02 -1.43707e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50811e+04 -8.86258e+04 1.02797e+06 2.94826e+02 5.13201e+01 Constr. rmsd 2.98366e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29329999 vol min/aver 0.368! load imb.: force 10.8% pme mesh/force 1.079 Step Time 29330000 58660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51295e+03 2.44652e+04 1.79349e+04 2.20229e+02 3.42295e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61636e+04 -2.39201e+03 -2.58748e+05 6.79577e+02 -1.43740e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57181e+04 -8.80220e+04 1.02807e+06 2.98235e+02 -3.75235e+02 Constr. rmsd 3.02544e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 29330999 vol min/aver 0.366! load imb.: force 12.6% pme mesh/force 1.088 Step Time 29331000 58662.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55759e+03 2.42977e+04 1.79214e+04 1.79544e+02 3.41084e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63718e+04 -2.72565e+03 -2.58624e+05 6.61737e+02 -1.43949e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49854e+04 -8.89639e+04 1.02816e+06 2.94313e+02 1.66701e+02 Constr. rmsd 2.89419e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29331999 vol min/aver 0.375! load imb.: force 11.4% pme mesh/force 1.116 Step Time 29332000 58664.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30778e+03 2.41725e+04 1.79524e+04 1.75141e+02 3.41913e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63523e+04 -1.63882e+03 -2.59763e+05 6.34842e+02 -1.44388e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53100e+04 -8.90781e+04 1.02803e+06 2.96051e+02 2.08883e+02 Constr. rmsd 2.99096e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29332999 vol min/aver 0.378! load imb.: force 10.4% pme mesh/force 1.088 Step Time 29333000 58666.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33848e+03 2.41980e+04 1.78724e+04 1.80915e+02 3.40067e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62083e+04 -2.33746e+03 -2.59007e+05 6.22461e+02 -1.44523e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52681e+04 -8.92550e+04 1.02825e+06 2.95826e+02 5.21103e+01 Constr. rmsd 2.96638e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29333999 vol min/aver 0.367! load imb.: force 10.6% pme mesh/force 1.076 Step Time 29334000 58668.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38565e+03 2.39932e+04 1.80271e+04 1.73525e+02 3.36570e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62799e+04 -1.62529e+03 -2.60117e+05 6.33320e+02 -1.44884e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49693e+04 -8.99150e+04 1.02822e+06 2.94227e+02 -1.69735e+01 Constr. rmsd 2.99450e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29334999 vol min/aver 0.372! load imb.: force 9.8% pme mesh/force 1.093 Step Time 29335000 58670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46544e+03 2.44349e+04 1.78519e+04 2.11259e+02 3.37786e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63974e+04 -2.21653e+03 -2.59582e+05 6.54264e+02 -1.44405e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45832e+04 -8.98222e+04 1.02832e+06 2.92161e+02 -2.43528e+02 Constr. rmsd 2.98776e-06 DD step 29335999 vol min/aver 0.349 load imb.: force 10.4% pme mesh/force 1.067 Step Time 29336000 58672.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57454e+03 2.45120e+04 1.79300e+04 1.65882e+02 3.31433e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61879e+04 -1.83284e+03 -2.59801e+05 5.99047e+02 -1.44350e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47518e+04 -8.95985e+04 1.02842e+06 2.93063e+02 -4.20992e+01 Constr. rmsd 2.95332e-06 DD step 29336999 vol min/aver 0.332 load imb.: force 12.0% pme mesh/force 1.077 Step Time 29337000 58674.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59977e+03 2.39403e+04 1.77738e+04 1.67081e+02 3.37517e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65541e+04 -1.92309e+03 -2.59743e+05 6.58703e+02 -1.44597e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44871e+04 -9.01098e+04 1.02839e+06 2.91646e+02 2.92245e+02 Constr. rmsd 3.03998e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29337999 vol min/aver 0.348! load imb.: force 10.2% pme mesh/force 1.079 Step Time 29338000 58676.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47124e+03 2.44137e+04 1.79069e+04 2.18127e+02 3.39041e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61285e+04 -1.70671e+03 -2.59918e+05 6.63770e+02 -1.44433e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52959e+04 -8.91367e+04 1.02833e+06 2.95975e+02 -9.24321e+01 Constr. rmsd 2.90786e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 29338999 vol min/aver 0.318! load imb.: force 13.5% pme mesh/force 1.154 Step Time 29339000 58678.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54367e+03 2.39585e+04 1.79024e+04 1.57814e+02 3.45173e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63340e+04 -2.60619e+03 -2.58410e+05 6.34708e+02 -1.44034e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52705e+04 -8.87631e+04 1.02830e+06 2.95840e+02 -2.67212e+02 Constr. rmsd 2.91326e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29339999 vol min/aver 0.304! load imb.: force 8.8% pme mesh/force 1.114 Step Time 29340000 58680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41748e+03 2.39202e+04 1.78404e+04 1.70314e+02 3.34250e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64706e+04 -2.16823e+03 -2.59470e+05 6.38560e+02 -1.44838e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53483e+04 -8.94896e+04 1.02845e+06 2.96256e+02 2.96584e+02 Constr. rmsd 2.91257e-06 DD step 29340999 vol min/aver 0.299 load imb.: force 9.0% pme mesh/force 1.129 Step Time 29341000 58682.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51321e+03 2.43155e+04 1.80228e+04 1.59133e+02 3.34359e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62719e+04 -2.56343e+03 -2.58628e+05 6.16758e+02 -1.43948e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49731e+04 -8.89749e+04 1.02845e+06 2.94248e+02 3.38640e+02 Constr. rmsd 2.83068e-06 DD step 29341999 vol min/aver 0.306 load imb.: force 8.7% pme mesh/force 1.115 Step Time 29342000 58684.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44558e+03 2.41932e+04 1.79495e+04 1.90319e+02 3.36530e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64080e+04 -2.08308e+03 -2.59939e+05 6.47071e+02 -1.44823e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54114e+04 -8.94115e+04 1.02843e+06 2.96594e+02 -2.61655e+02 Constr. rmsd 2.87826e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29342999 vol min/aver 0.294! load imb.: force 12.6% pme mesh/force 1.086 Step Time 29343000 58686.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62246e+03 2.40139e+04 1.79340e+04 1.57912e+02 3.52029e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63591e+04 -2.19106e+03 -2.59261e+05 6.55196e+02 -1.44190e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55162e+04 -8.86733e+04 1.02854e+06 2.97155e+02 -6.42037e+01 Constr. rmsd 3.00133e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29343999 vol min/aver 0.335! load imb.: force 13.2% pme mesh/force 1.040 Step Time 29344000 58688.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56932e+03 2.43892e+04 1.79932e+04 1.67004e+02 3.42523e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59844e+04 -1.64075e+03 -2.59360e+05 6.13236e+02 -1.43859e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58157e+04 -8.80431e+04 1.02853e+06 2.98758e+02 -1.91317e+02 Constr. rmsd 3.03635e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29344999 vol min/aver 0.350! load imb.: force 10.8% pme mesh/force 1.076 Step Time 29345000 58690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42351e+03 2.41574e+04 1.78835e+04 1.65752e+02 3.39576e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66500e+04 -1.72542e+03 -2.59905e+05 6.55474e+02 -1.44299e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52539e+04 -8.90456e+04 1.02843e+06 2.95751e+02 2.75713e+02 Constr. rmsd 2.99923e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29345999 vol min/aver 0.354! load imb.: force 11.8% pme mesh/force 1.047 Step Time 29346000 58692.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59747e+03 2.44168e+04 1.79859e+04 1.98242e+02 3.54266e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64364e+04 -2.24446e+03 -2.58799e+05 6.62993e+02 -1.43203e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51181e+04 -8.80853e+04 1.02853e+06 2.95024e+02 8.87154e+01 Constr. rmsd 2.99317e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29346999 vol min/aver 0.377! load imb.: force 9.8% pme mesh/force 1.065 Step Time 29347000 58694.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44705e+03 2.39563e+04 1.80502e+04 1.50818e+02 3.46128e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62485e+04 -2.51572e+03 -2.58385e+05 6.49010e+02 -1.43938e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.67220e+04 -8.72158e+04 1.02850e+06 3.03609e+02 1.22739e+02 Constr. rmsd 3.12863e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 29347999 vol min/aver 0.382! load imb.: force 10.0% pme mesh/force 1.074 Step Time 29348000 58696.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26769e+03 2.42118e+04 1.79299e+04 1.61803e+02 3.29987e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60848e+04 -2.20393e+03 -2.58486e+05 6.24293e+02 -1.44110e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55431e+04 -8.85670e+04 1.02858e+06 2.97299e+02 6.14979e+01 Constr. rmsd 3.08394e-06 DD step 29348999 vol min/aver 0.371 load imb.: force 12.1% pme mesh/force 1.077 Step Time 29349000 58698.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41620e+03 2.43854e+04 1.78654e+04 1.60054e+02 3.41899e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62805e+04 -2.03221e+03 -2.59356e+05 6.52635e+02 -1.44209e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48850e+04 -8.93241e+04 1.02865e+06 2.93776e+02 1.47477e+02 Constr. rmsd 2.93464e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29349999 vol min/aver 0.361! load imb.: force 11.1% pme mesh/force 1.077 Step Time 29350000 58700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48797e+03 2.45124e+04 1.77526e+04 2.03678e+02 3.50991e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61704e+04 -2.12809e+03 -2.58334e+05 6.54900e+02 -1.43170e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58975e+04 -8.72728e+04 1.02869e+06 2.99195e+02 2.33371e+02 Constr. rmsd 2.98864e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29350999 vol min/aver 0.367! load imb.: force 10.9% pme mesh/force 1.052 Step Time 29351000 58702.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63979e+03 2.44959e+04 1.79290e+04 1.85820e+02 3.50213e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62014e+04 -1.43795e+03 -2.59479e+05 6.56498e+02 -1.43307e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54839e+04 -8.78229e+04 1.02885e+06 2.96982e+02 6.19910e+02 Constr. rmsd 2.96411e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29351999 vol min/aver 0.368! load imb.: force 10.7% pme mesh/force 1.085 Step Time 29352000 58704.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42034e+03 2.42064e+04 1.79924e+04 1.56227e+02 3.38863e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62432e+04 -2.42261e+03 -2.59055e+05 6.01633e+02 -1.44469e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58786e+04 -8.85905e+04 1.02881e+06 2.99094e+02 9.67973e+01 Constr. rmsd 2.88397e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29352999 vol min/aver 0.361! load imb.: force 11.9% pme mesh/force 1.092 Step Time 29353000 58706.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52771e+03 2.41619e+04 1.78175e+04 1.99596e+02 3.39235e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62319e+04 -1.93454e+03 -2.59301e+05 6.43971e+02 -1.44260e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54684e+04 -8.87917e+04 1.02893e+06 2.96899e+02 9.95278e+01 Constr. rmsd 2.98439e-06 DD step 29353999 vol min/aver 0.347 load imb.: force 11.6% pme mesh/force 1.081 Step Time 29354000 58708.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47833e+03 2.40844e+04 1.78200e+04 1.95734e+02 3.37477e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63581e+04 -2.30977e+03 -2.59325e+05 5.98192e+02 -1.44725e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59647e+04 -8.87600e+04 1.02893e+06 2.99555e+02 1.44140e+02 Constr. rmsd 3.01815e-06 DD step 29354999 vol min/aver 0.356 load imb.: force 11.1% pme mesh/force 1.092 Step Time 29355000 58710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57208e+03 2.42462e+04 1.80526e+04 2.17007e+02 3.44710e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61365e+04 -2.39345e+03 -2.59430e+05 6.73033e+02 -1.44479e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54581e+04 -8.90204e+04 1.02904e+06 2.96844e+02 -3.15097e+02 Constr. rmsd 3.07922e-06 DD step 29355999 vol min/aver 0.381 load imb.: force 10.3% pme mesh/force 1.088 Step Time 29356000 58712.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44500e+03 2.43504e+04 1.78630e+04 1.55118e+02 3.46798e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60672e+04 -2.32964e+03 -2.58599e+05 6.37323e+02 -1.43942e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57967e+04 -8.81455e+04 1.02906e+06 2.98656e+02 9.82674e+01 Constr. rmsd 3.04768e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29356999 vol min/aver 0.371! load imb.: force 11.0% pme mesh/force 1.092 Step Time 29357000 58714.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46344e+03 2.43156e+04 1.78786e+04 1.99933e+02 3.44350e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62251e+04 -2.45124e+03 -2.59436e+05 6.26157e+02 -1.44734e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50679e+04 -8.96666e+04 1.02904e+06 2.94755e+02 4.97169e+01 Constr. rmsd 2.90971e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29357999 vol min/aver 0.366! load imb.: force 13.0% pme mesh/force 1.054 Step Time 29358000 58716.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54839e+03 2.43802e+04 1.78790e+04 1.96095e+02 3.41338e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61648e+04 -1.88838e+03 -2.59532e+05 6.54200e+02 -1.44184e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49816e+04 -8.92025e+04 1.02897e+06 2.94293e+02 -2.28362e+01 Constr. rmsd 3.03726e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29358999 vol min/aver 0.361! load imb.: force 8.0% pme mesh/force 1.120 Step Time 29359000 58718.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60554e+03 2.40794e+04 1.79038e+04 1.96685e+02 3.37041e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61764e+04 -2.06566e+03 -2.59202e+05 6.03747e+02 -1.44332e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57671e+04 -8.85649e+04 1.02903e+06 2.98498e+02 -2.46072e+02 Constr. rmsd 2.96944e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29359999 vol min/aver 0.357! load imb.: force 10.9% pme mesh/force 1.086 Step Time 29360000 58720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40210e+03 2.41936e+04 1.80152e+04 1.74288e+02 3.45536e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62218e+04 -2.57433e+03 -2.58832e+05 6.31251e+02 -1.44313e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51574e+04 -8.91556e+04 1.02901e+06 2.95234e+02 -2.63391e+02 Constr. rmsd 3.13417e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29360999 vol min/aver 0.365! load imb.: force 14.8% pme mesh/force 1.070 Step Time 29361000 58722.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55084e+03 2.45846e+04 1.79935e+04 2.01675e+02 3.46086e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62171e+04 -2.35157e+03 -2.58574e+05 6.19077e+02 -1.43298e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58386e+04 -8.74595e+04 1.02907e+06 2.98880e+02 -9.99977e+00 Constr. rmsd 2.95402e-06 DD step 29361999 vol min/aver 0.372 load imb.: force 10.6% pme mesh/force 1.093 Step Time 29362000 58724.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.77336e+03 2.45925e+04 1.80778e+04 1.90017e+02 3.42313e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60406e+04 -2.21728e+03 -2.58290e+05 6.40118e+02 -1.42770e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58275e+04 -8.69426e+04 1.02916e+06 2.98821e+02 -1.27038e+02 Constr. rmsd 2.89984e-06 DD step 29362999 vol min/aver 0.362 load imb.: force 10.0% pme mesh/force 1.088 Step Time 29363000 58726.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55572e+03 2.46178e+04 1.81758e+04 1.59316e+02 3.47698e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61547e+04 -2.13349e+03 -2.58593e+05 6.95129e+02 -1.42891e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60939e+04 -8.67971e+04 1.02931e+06 3.00247e+02 -3.13292e+01 Constr. rmsd 3.06018e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29363999 vol min/aver 0.363! load imb.: force 9.1% pme mesh/force 1.055 Step Time 29364000 58728.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46992e+03 2.43991e+04 1.77997e+04 1.65898e+02 3.44610e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60587e+04 -1.72782e+03 -2.58952e+05 6.49874e+02 -1.43691e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54746e+04 -8.82161e+04 1.02925e+06 2.96932e+02 1.15076e+02 Constr. rmsd 3.17553e-06 DD step 29364999 vol min/aver 0.375 load imb.: force 10.6% pme mesh/force 1.096 Step Time 29365000 58730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39290e+03 2.38866e+04 1.78974e+04 1.62987e+02 3.50842e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62829e+04 -2.19389e+03 -2.59282e+05 6.55506e+02 -1.44689e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49408e+04 -8.97484e+04 1.02920e+06 2.94075e+02 -9.47077e+01 Constr. rmsd 2.96170e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29365999 vol min/aver 0.375! load imb.: force 9.7% pme mesh/force 1.085 Step Time 29366000 58732.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40031e+03 2.42571e+04 1.78167e+04 1.69870e+02 3.46986e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60086e+04 -2.07171e+03 -2.59736e+05 6.47880e+02 -1.45038e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48267e+04 -9.02111e+04 1.02919e+06 2.93464e+02 1.90433e+02 Constr. rmsd 3.09038e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29366999 vol min/aver 0.371! load imb.: force 11.2% pme mesh/force 1.045 Step Time 29367000 58734.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55616e+03 2.44771e+04 1.79057e+04 1.98480e+02 3.35334e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60309e+04 -2.37842e+03 -2.58776e+05 6.38553e+02 -1.43994e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.39746e+04 -9.00199e+04 1.02929e+06 2.88903e+02 -4.86457e+02 Constr. rmsd 2.76967e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29367999 vol min/aver 0.389! load imb.: force 9.1% pme mesh/force 1.095 Step Time 29368000 58736.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43618e+03 2.42839e+04 1.76883e+04 1.46712e+02 3.36523e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61001e+04 -2.30717e+03 -2.59022e+05 6.02031e+02 -1.44706e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47837e+04 -8.99225e+04 1.02927e+06 2.93234e+02 -6.92910e+02 Constr. rmsd 2.87537e-06 DD step 29368999 vol min/aver 0.394 load imb.: force 7.1% pme mesh/force 1.122 Step Time 29369000 58738.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54885e+03 2.44380e+04 1.78869e+04 1.86174e+02 3.48097e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61571e+04 -2.03159e+03 -2.58939e+05 6.63217e+02 -1.43610e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55833e+04 -8.80262e+04 1.02926e+06 2.97514e+02 -2.04693e+02 Constr. rmsd 3.09719e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29369999 vol min/aver 0.373! load imb.: force 9.8% pme mesh/force 1.088 Step Time 29370000 58740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52398e+03 2.47029e+04 1.78994e+04 2.05256e+02 3.54182e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62231e+04 -2.23217e+03 -2.58110e+05 6.46487e+02 -1.42599e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52538e+04 -8.73449e+04 1.02942e+06 2.95750e+02 4.47895e+02 Constr. rmsd 3.05372e-06 DD step 29370999 vol min/aver 0.369 load imb.: force 11.7% pme mesh/force 1.078 Step Time 29371000 58742.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50861e+03 2.41673e+04 1.79185e+04 1.74562e+02 3.43482e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61555e+04 -2.05888e+03 -2.58667e+05 6.29411e+02 -1.43738e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61889e+04 -8.75487e+04 1.02936e+06 3.00755e+02 -1.79843e+02 Constr. rmsd 3.02855e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29371999 vol min/aver 0.373! load imb.: force 8.9% pme mesh/force 1.049 Step Time 29372000 58744.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60221e+03 2.40780e+04 1.78603e+04 1.86546e+02 3.44436e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59992e+04 -1.77211e+03 -2.58523e+05 6.08815e+02 -1.43516e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54911e+04 -8.80248e+04 1.02949e+06 2.97020e+02 9.79810e+01 Constr. rmsd 3.08502e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29372999 vol min/aver 0.367! load imb.: force 10.9% pme mesh/force 1.062 Step Time 29373000 58746.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70221e+03 2.43393e+04 1.77680e+04 2.14458e+02 3.39336e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59853e+04 -2.18611e+03 -2.58356e+05 6.14548e+02 -1.43526e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47804e+04 -8.87451e+04 1.02961e+06 2.93216e+02 1.18393e+02 Constr. rmsd 3.08978e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29373999 vol min/aver 0.371! load imb.: force 12.5% pme mesh/force 1.094 Step Time 29374000 58748.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56071e+03 2.41141e+04 1.77225e+04 1.88955e+02 3.39611e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62203e+04 -2.41937e+03 -2.58725e+05 6.40056e+02 -1.44302e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48596e+04 -8.94423e+04 1.02950e+06 2.93640e+02 -4.55799e+02 Constr. rmsd 2.90914e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29374999 vol min/aver 0.361! load imb.: force 12.5% pme mesh/force 1.084 Step Time 29375000 58750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37792e+03 2.45230e+04 1.79479e+04 1.89212e+02 3.44576e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59007e+04 -2.55117e+03 -2.58417e+05 6.39452e+02 -1.43944e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52749e+04 -8.86691e+04 1.02954e+06 2.95863e+02 2.61851e+02 Constr. rmsd 3.05186e-06 DD step 29375999 vol min/aver 0.353 load imb.: force 11.2% pme mesh/force 1.074 Step Time 29376000 58752.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43021e+03 2.39874e+04 1.77172e+04 2.25711e+02 3.47844e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62551e+04 -1.94610e+03 -2.59663e+05 6.30293e+02 -1.44885e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48713e+04 -9.00135e+04 1.02947e+06 2.93703e+02 -4.77626e+02 Constr. rmsd 2.88898e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29376999 vol min/aver 0.375! load imb.: force 12.0% pme mesh/force 1.074 Step Time 29377000 58754.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42908e+03 2.41991e+04 1.80406e+04 1.56726e+02 3.46413e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59032e+04 -2.04787e+03 -2.58537e+05 6.38678e+02 -1.43754e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51747e+04 -8.85789e+04 1.02963e+06 2.95327e+02 1.98642e+02 Constr. rmsd 2.97055e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29377999 vol min/aver 0.374! load imb.: force 10.3% pme mesh/force 1.043 Step Time 29378000 58756.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54072e+03 2.41500e+04 1.79595e+04 2.12621e+02 3.48902e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61069e+04 -2.42985e+03 -2.58356e+05 6.06574e+02 -1.43721e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55427e+04 -8.81782e+04 1.02970e+06 2.97296e+02 -3.82461e+02 Constr. rmsd 2.99494e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 29378999 vol min/aver 0.350! load imb.: force 13.0% pme mesh/force 1.036 Step Time 29379000 58758.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41221e+03 2.41662e+04 1.80126e+04 2.08691e+02 3.43722e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60689e+04 -2.62911e+03 -2.58435e+05 6.52914e+02 -1.44106e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52050e+04 -8.89005e+04 1.02989e+06 2.95489e+02 -1.05168e+02 Constr. rmsd 3.00779e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29379999 vol min/aver 0.350! load imb.: force 11.4% pme mesh/force 1.081 Step Time 29380000 58760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57739e+03 2.43083e+04 1.79696e+04 1.82448e+02 3.48079e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59476e+04 -2.83414e+03 -2.57863e+05 6.05996e+02 -1.43625e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54711e+04 -8.81539e+04 1.02991e+06 2.96913e+02 -1.01538e+02 Constr. rmsd 2.93855e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29380999 vol min/aver 0.355! load imb.: force 8.1% pme mesh/force 1.058 Step Time 29381000 58762.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52966e+03 2.43321e+04 1.79669e+04 1.62869e+02 3.54076e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62789e+04 -2.61041e+03 -2.58533e+05 6.68201e+02 -1.43664e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53389e+04 -8.83254e+04 1.03005e+06 2.96205e+02 3.15144e+01 Constr. rmsd 3.17971e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29381999 vol min/aver 0.346! load imb.: force 9.6% pme mesh/force 1.078 Step Time 29382000 58764.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51567e+03 2.42644e+04 1.81212e+04 2.36364e+02 3.48956e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61273e+04 -2.00882e+03 -2.59153e+05 6.37879e+02 -1.43769e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55418e+04 -8.82274e+04 1.03002e+06 2.97292e+02 1.96974e+02 Constr. rmsd 3.02451e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29382999 vol min/aver 0.327! load imb.: force 10.0% pme mesh/force 1.064 Step Time 29383000 58766.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57997e+03 2.43612e+04 1.80252e+04 1.84482e+02 3.56710e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63038e+04 -2.82959e+03 -2.57843e+05 6.62581e+02 -1.42988e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59886e+04 -8.69992e+04 1.02999e+06 2.99683e+02 -4.29175e+02 Constr. rmsd 3.02769e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29383999 vol min/aver 0.334! load imb.: force 11.7% pme mesh/force 1.101 Step Time 29384000 58768.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63080e+03 2.42924e+04 1.79667e+04 1.92485e+02 3.44567e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60917e+04 -1.91049e+03 -2.58779e+05 6.63688e+02 -1.43406e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54430e+04 -8.79626e+04 1.03007e+06 2.96763e+02 2.80390e+02 Constr. rmsd 3.03785e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 29384999 vol min/aver 0.331! load imb.: force 12.9% pme mesh/force 1.036 Step Time 29385000 58770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53188e+03 2.37183e+04 1.80076e+04 1.97835e+02 3.53779e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61573e+04 -1.68127e+03 -2.59975e+05 6.33404e+02 -1.44872e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50980e+04 -8.97740e+04 1.02998e+06 2.94916e+02 3.09747e+02 Constr. rmsd 3.00296e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 29385999 vol min/aver 0.335! load imb.: force 12.8% pme mesh/force 1.085 Step Time 29386000 58772.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65770e+03 2.44376e+04 1.79853e+04 1.98224e+02 3.49015e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61976e+04 -2.26214e+03 -2.58291e+05 6.33941e+02 -1.42953e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53520e+04 -8.76011e+04 1.03020e+06 2.96276e+02 -9.89045e+01 Constr. rmsd 3.18759e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29386999 vol min/aver 0.340! load imb.: force 10.1% pme mesh/force 1.071 Step Time 29387000 58774.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39822e+03 2.43725e+04 1.79361e+04 1.80527e+02 3.48040e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60927e+04 -2.46521e+03 -2.58047e+05 6.27846e+02 -1.43424e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52367e+04 -8.81876e+04 1.03017e+06 2.95658e+02 -1.93044e+02 Constr. rmsd 2.89589e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29387999 vol min/aver 0.349! load imb.: force 13.9% pme mesh/force 1.094 Step Time 29388000 58776.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49891e+03 2.44222e+04 1.79649e+04 1.89418e+02 3.46995e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60070e+04 -2.25976e+03 -2.58419e+05 6.18187e+02 -1.43509e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60577e+04 -8.74509e+04 1.03026e+06 3.00053e+02 -1.93478e+02 Constr. rmsd 2.99696e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29388999 vol min/aver 0.364! load imb.: force 9.2% pme mesh/force 1.118 Step Time 29389000 58778.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55037e+03 2.46572e+04 1.79466e+04 1.76346e+02 3.50264e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60319e+04 -2.61958e+03 -2.58552e+05 6.23313e+02 -1.43683e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54240e+04 -8.82588e+04 1.03038e+06 2.96661e+02 -1.93081e+01 Constr. rmsd 3.18264e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 29389999 vol min/aver 0.363! load imb.: force 9.8% pme mesh/force 1.078 Step Time 29390000 58780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43174e+03 2.43428e+04 1.78120e+04 1.62347e+02 3.46147e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62375e+04 -2.51461e+03 -2.59079e+05 6.35134e+02 -1.44510e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59826e+04 -8.85277e+04 1.03030e+06 2.99651e+02 -3.22330e+02 Constr. rmsd 2.93516e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 29390999 vol min/aver 0.349! load imb.: force 8.0% pme mesh/force 1.075 Step Time 29391000 58782.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47193e+03 2.41895e+04 1.78666e+04 1.78774e+02 3.43919e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65002e+04 -2.38789e+03 -2.59735e+05 5.98992e+02 -1.44878e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55857e+04 -8.92921e+04 1.03052e+06 2.97527e+02 4.11805e+02 Constr. rmsd 3.01297e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29391999 vol min/aver 0.365! load imb.: force 10.1% pme mesh/force 1.051 Step Time 29392000 58784.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50064e+03 2.46566e+04 1.76357e+04 1.64332e+02 3.37202e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62607e+04 -2.72620e+03 -2.58906e+05 6.14095e+02 -1.44428e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50187e+04 -8.94095e+04 1.03047e+06 2.94492e+02 -2.19363e+02 Constr. rmsd 2.93601e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29392999 vol min/aver 0.370! load imb.: force 10.5% pme mesh/force 1.059 Step Time 29393000 58786.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44601e+03 2.43944e+04 1.80322e+04 1.78903e+02 3.52222e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63041e+04 -2.52899e+03 -2.58484e+05 6.48288e+02 -1.43487e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53318e+04 -8.81550e+04 1.03031e+06 2.96168e+02 -1.08287e+02 Constr. rmsd 2.93489e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29393999 vol min/aver 0.380! load imb.: force 9.4% pme mesh/force 1.093 Step Time 29394000 58788.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50758e+03 2.44577e+04 1.78718e+04 1.76068e+02 3.34608e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62985e+04 -2.62923e+03 -2.58398e+05 6.37374e+02 -1.43733e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58100e+04 -8.79226e+04 1.03030e+06 2.98727e+02 -2.91947e+02 Constr. rmsd 3.09943e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29394999 vol min/aver 0.395! load imb.: force 13.3% pme mesh/force 1.070 Step Time 29395000 58790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40380e+03 2.42617e+04 1.80186e+04 1.72917e+02 3.44747e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64315e+04 -2.24997e+03 -2.59218e+05 6.03911e+02 -1.44128e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51818e+04 -8.89458e+04 1.03039e+06 2.95365e+02 1.86278e+02 Constr. rmsd 3.03651e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29395999 vol min/aver 0.390! load imb.: force 13.1% pme mesh/force 1.121 Step Time 29396000 58792.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43885e+03 2.36974e+04 1.79106e+04 2.03273e+02 3.60240e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66206e+04 -2.05100e+03 -2.59400e+05 6.25789e+02 -1.44352e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53192e+04 -8.90329e+04 1.03041e+06 2.96100e+02 -7.90266e+01 Constr. rmsd 2.99252e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29396999 vol min/aver 0.387! load imb.: force 10.2% pme mesh/force 1.077 Step Time 29397000 58794.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45012e+03 2.44547e+04 1.77761e+04 2.21364e+02 3.43768e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60370e+04 -2.39682e+03 -2.58800e+05 6.59575e+02 -1.44160e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53196e+04 -8.88404e+04 1.03053e+06 2.96102e+02 -1.53956e+02 Constr. rmsd 2.96262e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29397999 vol min/aver 0.381! load imb.: force 9.9% pme mesh/force 1.094 Step Time 29398000 58796.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40504e+03 2.37859e+04 1.79868e+04 1.77792e+02 3.43367e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62946e+04 -1.79200e+03 -2.59644e+05 6.28234e+02 -1.44724e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49611e+04 -8.97629e+04 1.03042e+06 2.94184e+02 -2.34272e+02 Constr. rmsd 3.02902e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29398999 vol min/aver 0.372! load imb.: force 9.5% pme mesh/force 1.087 Step Time 29399000 58798.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50275e+03 2.43895e+04 1.79896e+04 1.55515e+02 3.51603e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62122e+04 -1.93426e+03 -2.59323e+05 6.06671e+02 -1.43885e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50395e+04 -8.88455e+04 1.03062e+06 2.94603e+02 2.14487e+02 Constr. rmsd 2.95078e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29399999 vol min/aver 0.361! load imb.: force 12.8% pme mesh/force 1.083 Step Time 29400000 58800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41789e+03 2.47385e+04 1.79808e+04 1.90068e+02 3.48294e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60535e+04 -1.47945e+03 -2.59785e+05 6.29313e+02 -1.43771e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52418e+04 -8.85296e+04 1.03054e+06 2.95686e+02 2.15570e+02 Constr. rmsd 3.00055e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29400999 vol min/aver 0.383! load imb.: force 11.5% pme mesh/force 1.068 Step Time 29401000 58802.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48287e+03 2.44428e+04 1.78668e+04 1.65639e+02 3.32789e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62361e+04 -2.43459e+03 -2.58758e+05 6.67880e+02 -1.44003e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57047e+04 -8.82983e+04 1.03061e+06 2.98164e+02 -4.15838e+02 Constr. rmsd 3.07290e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29401999 vol min/aver 0.380! load imb.: force 9.4% pme mesh/force 1.045 Step Time 29402000 58804.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42907e+03 2.47280e+04 1.79198e+04 1.91602e+02 3.43599e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63115e+04 -2.14367e+03 -2.59073e+05 6.39462e+02 -1.43562e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52752e+04 -8.82865e+04 1.03075e+06 2.95864e+02 -2.17087e+02 Constr. rmsd 2.98965e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29402999 vol min/aver 0.380! load imb.: force 9.0% pme mesh/force 1.073 Step Time 29403000 58806.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50440e+03 2.42684e+04 1.78919e+04 1.75293e+02 3.35198e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62554e+04 -2.10142e+03 -2.59656e+05 6.29644e+02 -1.44680e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50988e+04 -8.95811e+04 1.03085e+06 2.94921e+02 1.42281e+02 Constr. rmsd 2.93447e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29403999 vol min/aver 0.386! load imb.: force 11.0% pme mesh/force 1.072 Step Time 29404000 58808.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44768e+03 2.37353e+04 1.80778e+04 2.06401e+02 3.44538e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60205e+04 -2.13725e+03 -2.59477e+05 6.60944e+02 -1.45020e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54893e+04 -8.95308e+04 1.03088e+06 2.97011e+02 -1.51613e+02 Constr. rmsd 2.97619e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29404999 vol min/aver 0.380! load imb.: force 10.2% pme mesh/force 1.078 Step Time 29405000 58810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44562e+03 2.46217e+04 1.78869e+04 1.84942e+02 3.51178e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62846e+04 -2.04919e+03 -2.59274e+05 6.14989e+02 -1.43772e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54857e+04 -8.82868e+04 1.03090e+06 2.96991e+02 4.95112e+02 Constr. rmsd 2.87591e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29405999 vol min/aver 0.349! load imb.: force 16.0% pme mesh/force 1.037 Step Time 29406000 58812.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56365e+03 2.45840e+04 1.79293e+04 2.07204e+02 3.39439e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61781e+04 -2.18587e+03 -2.58762e+05 6.52604e+02 -1.43439e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50935e+04 -8.83452e+04 1.03081e+06 2.94892e+02 -5.43660e+02 Constr. rmsd 2.97222e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29406999 vol min/aver 0.380! load imb.: force 8.4% pme mesh/force 1.106 Step Time 29407000 58814.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44174e+03 2.41119e+04 1.79352e+04 1.77686e+02 3.45497e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62276e+04 -2.51392e+03 -2.58853e+05 6.23722e+02 -1.44394e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52587e+04 -8.91353e+04 1.03076e+06 2.95776e+02 9.27126e+01 Constr. rmsd 2.98235e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29407999 vol min/aver 0.368! load imb.: force 12.9% pme mesh/force 1.084 Step Time 29408000 58816.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49518e+03 2.46496e+04 1.80943e+04 1.95289e+02 3.34165e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58817e+04 -2.46402e+03 -2.58193e+05 6.28844e+02 -1.43370e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61675e+04 -8.72029e+04 1.03092e+06 3.00641e+02 -3.43178e+02 Constr. rmsd 2.93432e-06 DD step 29408999 vol min/aver 0.376 load imb.: force 12.0% pme mesh/force 1.081 Step Time 29409000 58818.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61987e+03 2.44056e+04 1.79554e+04 1.97831e+02 3.39810e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62607e+04 -2.64368e+03 -2.58860e+05 5.68104e+02 -1.44098e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57879e+04 -8.83102e+04 1.03110e+06 2.98609e+02 2.27154e+02 Constr. rmsd 3.02266e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29409999 vol min/aver 0.366! load imb.: force 11.0% pme mesh/force 1.049 Step Time 29410000 58820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57507e+03 2.41705e+04 1.81397e+04 1.78307e+02 3.47424e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62402e+04 -2.39575e+03 -2.59123e+05 6.70039e+02 -1.44070e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59904e+04 -8.80799e+04 1.03118e+06 2.99693e+02 -2.49190e+02 Constr. rmsd 2.87138e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 29410999 vol min/aver 0.368! load imb.: force 10.9% pme mesh/force 1.064 Step Time 29411000 58822.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55500e+03 2.45679e+04 1.78552e+04 1.78730e+02 3.31448e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63107e+04 -2.37114e+03 -2.58825e+05 5.89839e+02 -1.43824e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51270e+04 -8.86973e+04 1.03122e+06 2.95071e+02 -2.25217e+02 Constr. rmsd 2.99144e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29411999 vol min/aver 0.386! load imb.: force 10.6% pme mesh/force 1.053 Step Time 29412000 58824.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31555e+03 2.45141e+04 1.80604e+04 1.65569e+02 3.46913e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62930e+04 -3.01401e+03 -2.58055e+05 6.61054e+02 -1.43590e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50640e+04 -8.85257e+04 1.03126e+06 2.94734e+02 -3.10738e+02 Constr. rmsd 2.94966e-06 DD step 29412999 vol min/aver 0.371 load imb.: force 12.0% pme mesh/force 1.083 Step Time 29413000 58826.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36008e+03 2.41156e+04 1.78241e+04 1.91062e+02 3.39512e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63849e+04 -1.30786e+03 -2.60774e+05 6.50095e+02 -1.45161e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49459e+04 -9.02148e+04 1.03119e+06 2.94102e+02 3.78931e+02 Constr. rmsd 3.06993e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29413999 vol min/aver 0.363! load imb.: force 9.3% pme mesh/force 1.058 Step Time 29414000 58828.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58211e+03 2.38965e+04 1.78619e+04 2.21670e+02 3.38032e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60623e+04 -2.39812e+03 -2.59078e+05 6.36795e+02 -1.44835e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48271e+04 -9.00079e+04 1.03118e+06 2.93466e+02 -5.61738e+02 Constr. rmsd 3.05642e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 29414999 vol min/aver 0.372! load imb.: force 12.8% pme mesh/force 1.052 Step Time 29415000 58830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51934e+03 2.38385e+04 1.81625e+04 1.99360e+02 3.44107e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61232e+04 -2.51888e+03 -2.59047e+05 6.24047e+02 -1.44658e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48134e+04 -8.98443e+04 1.03116e+06 2.93393e+02 6.75051e+01 Constr. rmsd 3.13792e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 29415999 vol min/aver 0.378! load imb.: force 12.3% pme mesh/force 1.096 Step Time 29416000 58832.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53243e+03 2.42362e+04 1.80167e+04 1.67922e+02 3.53835e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63243e+04 -1.79172e+03 -2.59221e+05 6.29908e+02 -1.43567e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63160e+04 -8.72510e+04 1.03122e+06 3.01436e+02 2.22927e+02 Constr. rmsd 3.20822e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 29416999 vol min/aver 0.373! load imb.: force 8.8% pme mesh/force 1.137 Step Time 29417000 58834.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42098e+03 2.47373e+04 1.80981e+04 1.98696e+02 3.42602e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61578e+04 -2.06576e+03 -2.59079e+05 6.36512e+02 -1.43469e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52808e+04 -8.81884e+04 1.03116e+06 2.95894e+02 -8.39701e+01 Constr. rmsd 2.97496e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29417999 vol min/aver 0.357! load imb.: force 13.4% pme mesh/force 1.085 Step Time 29418000 58836.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32242e+03 2.43787e+04 1.80225e+04 2.00260e+02 3.50276e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61589e+04 -2.23249e+03 -2.59566e+05 6.26671e+02 -1.44586e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56350e+04 -8.89513e+04 1.03113e+06 2.97791e+02 -4.01798e+02 Constr. rmsd 2.96975e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29418999 vol min/aver 0.377! load imb.: force 8.7% pme mesh/force 1.135 Step Time 29419000 58838.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50429e+03 2.44468e+04 1.78664e+04 1.85628e+02 3.49784e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62257e+04 -1.80676e+03 -2.59510e+05 5.89483e+02 -1.44000e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53793e+04 -8.86209e+04 1.03120e+06 2.96422e+02 -1.25773e+02 Constr. rmsd 2.97621e-06 DD step 29419999 vol min/aver 0.364 load imb.: force 8.8% pme mesh/force 1.104 Step Time 29420000 58840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45380e+03 2.42557e+04 1.77975e+04 2.02004e+02 3.57442e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64387e+04 -2.20051e+03 -2.59363e+05 6.02783e+02 -1.44239e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45333e+04 -8.97055e+04 1.03125e+06 2.91894e+02 -1.32424e+01 Constr. rmsd 2.99668e-06 DD step 29420999 vol min/aver 0.351 load imb.: force 10.5% pme mesh/force 1.119 Step Time 29421000 58842.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54989e+03 2.43970e+04 1.81462e+04 1.53864e+02 3.50083e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61287e+04 -2.51631e+03 -2.58331e+05 6.45734e+02 -1.43325e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43230e+04 -8.90021e+04 1.03136e+06 2.90768e+02 5.83925e+01 Constr. rmsd 2.89941e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29421999 vol min/aver 0.338! load imb.: force 11.4% pme mesh/force 1.126 Step Time 29422000 58844.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65270e+03 2.43192e+04 1.77336e+04 1.82795e+02 3.36173e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61249e+04 -2.51100e+03 -2.58468e+05 6.28740e+02 -1.43976e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54980e+04 -8.84775e+04 1.03138e+06 2.97057e+02 -4.07082e+02 Constr. rmsd 2.91753e-06 DD step 29422999 vol min/aver 0.353 load imb.: force 10.8% pme mesh/force 1.064 Step Time 29423000 58846.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49093e+03 2.43691e+04 1.79704e+04 2.20748e+02 3.50411e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62806e+04 -2.32937e+03 -2.59031e+05 6.37429e+02 -1.43887e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45285e+04 -8.93589e+04 1.03146e+06 2.91868e+02 9.26298e+01 Constr. rmsd 3.01848e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29423999 vol min/aver 0.327! load imb.: force 10.9% pme mesh/force 1.123 Step Time 29424000 58848.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62376e+03 2.38030e+04 1.80464e+04 1.76276e+02 3.59064e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64704e+04 -2.76381e+03 -2.58368e+05 6.52180e+02 -1.43769e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47862e+04 -8.89833e+04 1.03154e+06 2.93247e+02 -1.40969e+02 Constr. rmsd 3.00303e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29424999 vol min/aver 0.353! load imb.: force 11.4% pme mesh/force 1.101 Step Time 29425000 58850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31678e+03 2.40047e+04 1.79272e+04 2.02114e+02 3.57935e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64884e+04 -1.75645e+03 -2.59904e+05 6.40131e+02 -1.44502e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50291e+04 -8.94725e+04 1.03156e+06 2.94548e+02 2.33929e+02 Constr. rmsd 2.96299e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29425999 vol min/aver 0.335! load imb.: force 11.7% pme mesh/force 1.084 Step Time 29426000 58852.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55533e+03 2.39534e+04 1.77515e+04 1.99463e+02 3.46266e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60906e+04 -2.64870e+03 -2.58714e+05 6.40255e+02 -1.44709e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53840e+04 -8.93253e+04 1.03183e+06 2.96447e+02 -2.58181e+02 Constr. rmsd 3.07127e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 29426999 vol min/aver 0.344! load imb.: force 10.9% pme mesh/force 1.112 Step Time 29427000 58854.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47382e+03 2.41776e+04 1.80396e+04 1.66075e+02 3.49306e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63258e+04 -1.71983e+03 -2.59486e+05 6.28776e+02 -1.43901e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44279e+04 -8.94734e+04 1.03192e+06 2.91330e+02 4.87934e+02 Constr. rmsd 3.00687e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 29427999 vol min/aver 0.352! load imb.: force 11.1% pme mesh/force 1.083 Step Time 29428000 58856.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52116e+03 2.41163e+04 1.78368e+04 2.06252e+02 3.45167e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62266e+04 -2.70874e+03 -2.58608e+05 6.08638e+02 -1.44349e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53693e+04 -8.89801e+04 1.03189e+06 2.96368e+02 -9.13036e+00 Constr. rmsd 2.86569e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29428999 vol min/aver 0.370! load imb.: force 7.8% pme mesh/force 1.091 Step Time 29429000 58858.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49415e+03 2.41302e+04 1.79505e+04 1.69470e+02 3.47695e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61787e+04 -2.61165e+03 -2.58708e+05 6.13834e+02 -1.44306e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49113e+04 -8.93945e+04 1.03201e+06 2.93917e+02 3.74124e+01 Constr. rmsd 2.94762e-06 DD step 29429999 vol min/aver 0.360 load imb.: force 8.5% pme mesh/force 1.121 Step Time 29430000 58860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57423e+03 2.44691e+04 1.77299e+04 1.88553e+02 3.40820e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62516e+04 -2.03173e+03 -2.59287e+05 6.03725e+02 -1.44093e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53639e+04 -8.87296e+04 1.03206e+06 2.96339e+02 1.39973e+01 Constr. rmsd 3.00631e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29430999 vol min/aver 0.375! load imb.: force 9.3% pme mesh/force 1.111 Step Time 29431000 58862.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42783e+03 2.44421e+04 1.78805e+04 1.82459e+02 3.47994e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62664e+04 -1.88643e+03 -2.59057e+05 6.12054e+02 -1.43652e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57413e+04 -8.79112e+04 1.03211e+06 2.98359e+02 5.11204e+02 Constr. rmsd 2.98250e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29431999 vol min/aver 0.374! load imb.: force 7.1% pme mesh/force 1.121 Step Time 29432000 58864.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49167e+03 2.41964e+04 1.78020e+04 1.90624e+02 3.40806e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62212e+04 -2.76627e+03 -2.58721e+05 6.19259e+02 -1.44558e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57591e+04 -8.87986e+04 1.03204e+06 2.98455e+02 -8.45045e+01 Constr. rmsd 3.09321e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29432999 vol min/aver 0.363! load imb.: force 10.0% pme mesh/force 1.113 Step Time 29433000 58866.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49283e+03 2.45182e+04 1.79414e+04 1.76979e+02 3.40837e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61083e+04 -2.61889e+03 -2.58588e+05 6.42373e+02 -1.43919e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57328e+04 -8.81858e+04 1.03201e+06 2.98314e+02 -2.62208e+02 Constr. rmsd 3.07384e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29433999 vol min/aver 0.381! load imb.: force 10.3% pme mesh/force 1.117 Step Time 29434000 58868.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52556e+03 2.41769e+04 1.77701e+04 1.81911e+02 3.42647e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63030e+04 -2.77324e+03 -2.58372e+05 6.06239e+02 -1.44155e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61187e+04 -8.80365e+04 1.03205e+06 3.00379e+02 -3.07293e+02 Constr. rmsd 3.14525e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29434999 vol min/aver 0.361! load imb.: force 15.2% pme mesh/force 1.135 Step Time 29435000 58870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60692e+03 2.43898e+04 1.78454e+04 1.66538e+02 3.38030e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63096e+04 -1.91371e+03 -2.59486e+05 6.30257e+02 -1.44071e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57693e+04 -8.83016e+04 1.03211e+06 2.98509e+02 3.11053e+02 Constr. rmsd 2.86998e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29435999 vol min/aver 0.355! load imb.: force 10.9% pme mesh/force 1.074 Step Time 29436000 58872.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61549e+03 2.43733e+04 1.78121e+04 1.58151e+02 3.28196e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59161e+04 -1.93374e+03 -2.59432e+05 6.13048e+02 -1.44596e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53848e+04 -8.92108e+04 1.03205e+06 2.96451e+02 -1.98773e+02 Constr. rmsd 3.01684e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29436999 vol min/aver 0.347! load imb.: force 12.0% pme mesh/force 1.131 Step Time 29437000 58874.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41493e+03 2.44510e+04 1.78703e+04 1.77280e+02 3.46989e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64368e+04 -2.08880e+03 -2.59007e+05 6.14023e+02 -1.43662e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45773e+04 -8.90845e+04 1.03224e+06 2.92129e+02 4.71285e+02 Constr. rmsd 2.84107e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 29437999 vol min/aver 0.326! load imb.: force 14.1% pme mesh/force 1.103 Step Time 29438000 58876.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56923e+03 2.43613e+04 1.77067e+04 1.87661e+02 3.39953e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63722e+04 -2.55520e+03 -2.59180e+05 5.98999e+02 -1.44540e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52908e+04 -8.92492e+04 1.03226e+06 2.95948e+02 -1.42195e+02 Constr. rmsd 2.97592e-06 DD step 29438999 vol min/aver 0.360 load imb.: force 9.8% pme mesh/force 1.136 Step Time 29439000 58878.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50307e+03 2.43995e+04 1.79815e+04 1.73560e+02 3.37691e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65483e+04 -1.97730e+03 -2.59573e+05 6.17112e+02 -1.43950e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50865e+04 -8.88637e+04 1.03220e+06 2.94855e+02 -2.24453e+02 Constr. rmsd 2.89928e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29439999 vol min/aver 0.339! load imb.: force 11.3% pme mesh/force 1.112 Step Time 29440000 58880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50937e+03 2.47046e+04 1.77169e+04 1.73402e+02 3.32219e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62206e+04 -2.07236e+03 -2.59021e+05 6.50671e+02 -1.43796e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57024e+04 -8.80932e+04 1.03227e+06 2.98151e+02 1.76882e+02 Constr. rmsd 3.08261e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29440999 vol min/aver 0.346! load imb.: force 10.3% pme mesh/force 1.116 Step Time 29441000 58882.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53868e+03 2.44318e+04 1.77842e+04 2.20284e+02 3.38671e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61684e+04 -2.43162e+03 -2.58711e+05 5.97908e+02 -1.44015e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54874e+04 -8.85277e+04 1.03229e+06 2.97000e+02 -1.42256e+02 Constr. rmsd 2.91631e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29441999 vol min/aver 0.363! load imb.: force 10.2% pme mesh/force 1.076 Step Time 29442000 58884.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62192e+03 2.45358e+04 1.78238e+04 1.71937e+02 3.36402e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59769e+04 -2.50877e+03 -2.58574e+05 6.28201e+02 -1.43960e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52848e+04 -8.86754e+04 1.03237e+06 2.95916e+02 -4.34537e+01 Constr. rmsd 2.97146e-06 DD step 29442999 vol min/aver 0.352 load imb.: force 10.1% pme mesh/force 1.118 Step Time 29443000 58886.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43662e+03 2.44505e+04 1.79938e+04 1.67545e+02 3.50867e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61975e+04 -2.07512e+03 -2.59731e+05 6.13023e+02 -1.44439e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49721e+04 -8.94667e+04 1.03255e+06 2.94242e+02 7.55996e+02 Constr. rmsd 2.93135e-06 DD step 29443999 vol min/aver 0.339 load imb.: force 9.0% pme mesh/force 1.087 Step Time 29444000 58888.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39232e+03 2.46300e+04 1.79034e+04 2.11820e+02 3.46689e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61121e+04 -1.58546e+03 -2.59498e+05 6.47370e+02 -1.43719e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57221e+04 -8.79973e+04 1.03250e+06 2.98257e+02 5.25800e+02 Constr. rmsd 3.13270e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29444999 vol min/aver 0.347! load imb.: force 11.5% pme mesh/force 1.052 Step Time 29445000 58890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47007e+03 2.43635e+04 1.78239e+04 1.60794e+02 3.41830e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64212e+04 -2.41765e+03 -2.59140e+05 5.82450e+02 -1.44317e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51114e+04 -8.92057e+04 1.03246e+06 2.94988e+02 1.15209e+02 Constr. rmsd 3.00675e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 29445999 vol min/aver 0.379! load imb.: force 13.8% pme mesh/force 1.102 Step Time 29446000 58892.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51064e+03 2.42282e+04 1.78112e+04 2.18680e+02 3.35427e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61293e+04 -1.94881e+03 -2.60007e+05 6.33650e+02 -1.45070e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52364e+04 -8.98335e+04 1.03261e+06 2.95657e+02 -4.47041e+02 Constr. rmsd 2.96727e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29446999 vol min/aver 0.369! load imb.: force 11.9% pme mesh/force 1.066 Step Time 29447000 58894.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54176e+03 2.45222e+04 1.78548e+04 2.05271e+02 3.41344e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65919e+04 -2.34545e+03 -2.59880e+05 6.35574e+02 -1.44461e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57044e+04 -8.87563e+04 1.03270e+06 2.98162e+02 1.17628e+02 Constr. rmsd 3.02936e-06 DD step 29447999 vol min/aver 0.386 load imb.: force 10.4% pme mesh/force 1.104 Step Time 29448000 58896.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47978e+03 2.46738e+04 1.77548e+04 1.83075e+02 3.47580e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64057e+04 -2.14912e+03 -2.59438e+05 6.53736e+02 -1.43960e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54847e+04 -8.84753e+04 1.03274e+06 2.96986e+02 7.20518e+02 Constr. rmsd 3.02805e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29448999 vol min/aver 0.366! load imb.: force 11.5% pme mesh/force 1.120 Step Time 29449000 58898.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53276e+03 2.45401e+04 1.77535e+04 1.61807e+02 3.44601e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62682e+04 -2.28153e+03 -2.59303e+05 6.04616e+02 -1.44278e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51332e+04 -8.91445e+04 1.03264e+06 2.95105e+02 2.02475e+02 Constr. rmsd 2.94925e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29449999 vol min/aver 0.361! load imb.: force 12.2% pme mesh/force 1.102 Step Time 29450000 58900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62750e+03 2.42221e+04 1.78158e+04 2.01753e+02 3.42033e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64915e+04 -2.00269e+03 -2.59828e+05 6.35966e+02 -1.44416e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53074e+04 -8.91085e+04 1.03275e+06 2.96037e+02 -2.10706e+02 Constr. rmsd 2.93607e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29450999 vol min/aver 0.355! load imb.: force 8.7% pme mesh/force 1.088 Step Time 29451000 58902.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47627e+03 2.42546e+04 1.76366e+04 1.74386e+02 3.43359e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65221e+04 -2.45365e+03 -2.59356e+05 5.91023e+02 -1.44722e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53468e+04 -8.93748e+04 1.03266e+06 2.96248e+02 3.28391e+01 Constr. rmsd 3.04496e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29451999 vol min/aver 0.338! load imb.: force 8.7% pme mesh/force 1.116 Step Time 29452000 58904.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58503e+03 2.44473e+04 1.78231e+04 1.85237e+02 3.41254e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65926e+04 -1.80065e+03 -2.60105e+05 6.00190e+02 -1.44260e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49450e+04 -8.93146e+04 1.03279e+06 2.94097e+02 7.28459e+01 Constr. rmsd 2.96976e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29452999 vol min/aver 0.358! load imb.: force 9.7% pme mesh/force 1.069 Step Time 29453000 58906.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49822e+03 2.45588e+04 1.77159e+04 1.79324e+02 3.29506e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63405e+04 -2.65918e+03 -2.59137e+05 5.97883e+02 -1.44611e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53513e+04 -8.92597e+04 1.03284e+06 2.96272e+02 -5.81204e+02 Constr. rmsd 3.06361e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29453999 vol min/aver 0.340! load imb.: force 11.4% pme mesh/force 1.082 Step Time 29454000 58908.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38441e+03 2.43468e+04 1.78647e+04 1.88381e+02 3.43087e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65599e+04 -2.36344e+03 -2.59445e+05 6.52785e+02 -1.44381e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54319e+04 -8.89491e+04 1.03284e+06 2.96703e+02 1.37049e+02 Constr. rmsd 3.11554e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29454999 vol min/aver 0.369! load imb.: force 11.7% pme mesh/force 1.068 Step Time 29455000 58910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40567e+03 2.44083e+04 1.80396e+04 1.77915e+02 3.49040e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65547e+04 -2.10021e+03 -2.59114e+05 6.50273e+02 -1.43487e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49716e+04 -8.85157e+04 1.03275e+06 2.94240e+02 1.62667e+01 Constr. rmsd 3.10457e-06 DD step 29455999 vol min/aver 0.371 load imb.: force 11.3% pme mesh/force 1.079 Step Time 29456000 58912.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47070e+03 2.43556e+04 1.77674e+04 2.05493e+02 3.45317e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65744e+04 -1.97133e+03 -2.58829e+05 6.05209e+02 -1.43369e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54853e+04 -8.78832e+04 1.03283e+06 2.96989e+02 -1.96399e+02 Constr. rmsd 3.04512e-06 DD step 29456999 vol min/aver 0.378 load imb.: force 9.0% pme mesh/force 1.097 Step Time 29457000 58914.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66394e+03 2.43865e+04 1.77549e+04 1.84459e+02 3.30749e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63534e+04 -2.08682e+03 -2.59372e+05 6.03313e+02 -1.44205e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59369e+04 -8.82679e+04 1.03308e+06 2.99406e+02 -1.39618e+02 Constr. rmsd 3.06736e-06 DD step 29457999 vol min/aver 0.367 load imb.: force 11.6% pme mesh/force 1.054 Step Time 29458000 58916.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55568e+03 2.44882e+04 1.77631e+04 1.61042e+02 3.44067e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66559e+04 -2.66776e+03 -2.59406e+05 6.18011e+02 -1.44391e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51567e+04 -8.92342e+04 1.03308e+06 2.95231e+02 -6.06856e+01 Constr. rmsd 3.04359e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29458999 vol min/aver 0.386! load imb.: force 10.7% pme mesh/force 1.078 Step Time 29459000 58918.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52321e+03 2.43769e+04 1.78330e+04 1.84822e+02 3.41210e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63814e+04 -2.35888e+03 -2.58908e+05 6.21069e+02 -1.43934e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55723e+04 -8.83618e+04 1.03317e+06 2.97455e+02 -2.53973e+02 Constr. rmsd 3.02588e-06 DD step 29459999 vol min/aver 0.369 load imb.: force 12.1% pme mesh/force 1.079 Step Time 29460000 58920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55235e+03 2.42115e+04 1.78528e+04 1.95723e+02 3.45947e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65322e+04 -2.57368e+03 -2.58618e+05 6.30808e+02 -1.43757e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51923e+04 -8.85646e+04 1.03304e+06 2.95421e+02 9.84602e+01 Constr. rmsd 3.03777e-06 DD step 29460999 vol min/aver 0.343 load imb.: force 12.1% pme mesh/force 1.065 Step Time 29461000 58922.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35697e+03 2.43689e+04 1.80982e+04 1.66027e+02 3.45388e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63488e+04 -2.20121e+03 -2.59801e+05 6.08937e+02 -1.44600e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53365e+04 -8.92637e+04 1.03314e+06 2.96193e+02 -2.90518e+02 Constr. rmsd 3.03763e-06 DD step 29461999 vol min/aver 0.361 load imb.: force 9.5% pme mesh/force 1.086 Step Time 29462000 58924.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55325e+03 2.44055e+04 1.77015e+04 2.34870e+02 3.42415e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66872e+04 -2.12929e+03 -2.59366e+05 6.50805e+02 -1.43839e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49499e+04 -8.88886e+04 1.03306e+06 2.94123e+02 -4.19262e+02 Constr. rmsd 3.04707e-06 DD step 29462999 vol min/aver 0.355 load imb.: force 18.1% pme mesh/force 1.021 Step Time 29463000 58926.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46355e+03 2.41463e+04 1.77637e+04 1.94540e+02 3.50376e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65594e+04 -2.24180e+03 -2.59387e+05 6.59360e+02 -1.44338e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48293e+04 -8.95091e+04 1.03315e+06 2.93478e+02 -7.51192e+01 Constr. rmsd 2.92366e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29463999 vol min/aver 0.343! load imb.: force 11.6% pme mesh/force 1.046 Step Time 29464000 58928.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48062e+03 2.48730e+04 1.79291e+04 1.90534e+02 3.35135e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63221e+04 -1.98982e+03 -2.59872e+05 5.90447e+02 -1.44125e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53563e+04 -8.87684e+04 1.03321e+06 2.96299e+02 -3.07866e+02 Constr. rmsd 2.91167e-06 DD step 29464999 vol min/aver 0.351 load imb.: force 10.7% pme mesh/force 1.097 Step Time 29465000 58930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62079e+03 2.40159e+04 1.77819e+04 1.45624e+02 3.45000e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64060e+04 -2.02424e+03 -2.59643e+05 6.47147e+02 -1.44600e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52354e+04 -8.93647e+04 1.03323e+06 2.95652e+02 -5.16396e+02 Constr. rmsd 3.05679e-06 DD step 29465999 vol min/aver 0.355 load imb.: force 9.6% pme mesh/force 1.095 Step Time 29466000 58932.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51266e+03 2.44940e+04 1.79076e+04 1.91520e+02 3.43119e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63544e+04 -2.06531e+03 -2.59764e+05 6.11275e+02 -1.44326e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45781e+04 -8.97481e+04 1.03330e+06 2.92133e+02 -2.79443e+02 Constr. rmsd 2.86074e-06 DD step 29466999 vol min/aver 0.346 load imb.: force 10.5% pme mesh/force 1.097 Step Time 29467000 58934.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55353e+03 2.45342e+04 1.78699e+04 1.97788e+02 3.39976e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64930e+04 -2.23444e+03 -2.59398e+05 6.33370e+02 -1.43951e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53767e+04 -8.85743e+04 1.03320e+06 2.96408e+02 1.15654e+02 Constr. rmsd 2.97813e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29467999 vol min/aver 0.334! load imb.: force 13.0% pme mesh/force 1.046 Step Time 29468000 58936.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37852e+03 2.40552e+04 1.78826e+04 2.07958e+02 3.42415e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63705e+04 -2.06314e+03 -2.58477e+05 6.50067e+02 -1.43572e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45643e+04 -8.90073e+04 1.03322e+06 2.92059e+02 -2.28347e+02 Constr. rmsd 2.92897e-06 DD step 29468999 vol min/aver 0.332 load imb.: force 8.3% pme mesh/force 1.128 Step Time 29469000 58938.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39015e+03 2.42907e+04 1.79548e+04 1.98553e+02 3.43214e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64758e+04 -1.95753e+03 -2.58587e+05 6.87351e+02 -1.43115e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.66193e+04 -8.64959e+04 1.03320e+06 3.03059e+02 1.98773e+02 Constr. rmsd 2.99449e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29469999 vol min/aver 0.331! load imb.: force 11.3% pme mesh/force 1.107 Step Time 29470000 58940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40182e+03 2.42034e+04 1.77462e+04 2.23940e+02 3.47171e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64524e+04 -2.36343e+03 -2.57964e+05 6.46953e+02 -1.43181e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54996e+04 -8.76811e+04 1.03315e+06 2.97066e+02 -1.28589e+02 Constr. rmsd 2.96528e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29470999 vol min/aver 0.340! load imb.: force 10.6% pme mesh/force 1.070 Step Time 29471000 58942.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44304e+03 2.47367e+04 1.78501e+04 2.00011e+02 3.36841e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65503e+04 -1.44014e+03 -2.59650e+05 6.26659e+02 -1.43315e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48995e+04 -8.84157e+04 1.03322e+06 2.93854e+02 1.37145e+02 Constr. rmsd 3.01055e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29471999 vol min/aver 0.351! load imb.: force 10.3% pme mesh/force 1.077 Step Time 29472000 58944.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44859e+03 2.45159e+04 1.78086e+04 1.77289e+02 3.42780e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63591e+04 -1.56419e+03 -2.59906e+05 6.69997e+02 -1.44063e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53143e+04 -8.87486e+04 1.03331e+06 2.96074e+02 -1.19994e+02 Constr. rmsd 3.08436e-06 DD step 29472999 vol min/aver 0.352 load imb.: force 10.6% pme mesh/force 1.084 Step Time 29473000 58946.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24257e+03 2.42581e+04 1.78537e+04 1.49026e+02 3.45485e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61657e+04 -1.75818e+03 -2.59520e+05 6.34920e+02 -1.44520e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53574e+04 -8.91624e+04 1.03323e+06 2.96305e+02 5.91059e+02 Constr. rmsd 2.94713e-06 DD step 29473999 vol min/aver 0.354 load imb.: force 11.4% pme mesh/force 1.119 Step Time 29474000 58948.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40119e+03 2.43754e+04 1.78701e+04 1.79571e+02 3.42991e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63274e+04 -2.20713e+03 -2.59188e+05 6.24993e+02 -1.44187e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50886e+04 -8.90982e+04 1.03341e+06 2.94866e+02 1.13638e+02 Constr. rmsd 2.91146e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29474999 vol min/aver 0.360! load imb.: force 12.3% pme mesh/force 1.080 Step Time 29475000 58950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52962e+03 2.40937e+04 1.80654e+04 1.65873e+02 3.49181e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62636e+04 -1.61226e+03 -2.59880e+05 6.25926e+02 -1.44256e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52891e+04 -8.89674e+04 1.03367e+06 2.95939e+02 7.65322e+01 Constr. rmsd 3.03274e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29475999 vol min/aver 0.375! load imb.: force 11.2% pme mesh/force 1.092 Step Time 29476000 58952.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55656e+03 2.44598e+04 1.78304e+04 1.79138e+02 3.38559e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61221e+04 -2.20426e+03 -2.59301e+05 6.15870e+02 -1.44356e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54673e+04 -8.88884e+04 1.03370e+06 2.96893e+02 -6.15812e+01 Constr. rmsd 2.96545e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29476999 vol min/aver 0.356! load imb.: force 11.7% pme mesh/force 1.099 Step Time 29477000 58954.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58454e+03 2.43207e+04 1.79184e+04 1.58779e+02 3.41582e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62869e+04 -1.89378e+03 -2.59768e+05 5.92455e+02 -1.44384e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44622e+04 -8.99221e+04 1.03391e+06 2.91513e+02 -1.93506e+02 Constr. rmsd 2.91898e-06 DD step 29477999 vol min/aver 0.325 load imb.: force 10.1% pme mesh/force 1.121 Step Time 29478000 58956.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45592e+03 2.40961e+04 1.77617e+04 1.82581e+02 3.42054e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62608e+04 -2.43601e+03 -2.59006e+05 6.70120e+02 -1.44594e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48425e+04 -8.97513e+04 1.03380e+06 2.93549e+02 -4.18487e+01 Constr. rmsd 3.01525e-06 DD step 29478999 vol min/aver 0.314 load imb.: force 10.1% pme mesh/force 1.090 Step Time 29479000 58958.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48114e+03 2.43418e+04 1.79075e+04 1.50680e+02 3.43713e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63274e+04 -1.91899e+03 -2.59839e+05 6.37038e+02 -1.44476e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54567e+04 -8.90190e+04 1.03384e+06 2.96836e+02 5.14344e+02 Constr. rmsd 3.03226e-06 DD step 29479999 vol min/aver 0.296 load imb.: force 12.3% pme mesh/force 1.090 Step Time 29480000 58960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54058e+03 2.42690e+04 1.78024e+04 1.70323e+02 3.39085e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65780e+04 -1.85272e+03 -2.59782e+05 6.48703e+02 -1.44235e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61996e+04 -8.80356e+04 1.03393e+06 3.00812e+02 -1.46098e+02 Constr. rmsd 3.01169e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29480999 vol min/aver 0.289! load imb.: force 10.1% pme mesh/force 1.100 Step Time 29481000 58962.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51693e+03 2.45616e+04 1.77364e+04 2.40007e+02 3.46706e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67316e+04 -3.08040e+03 -2.57862e+05 6.14773e+02 -1.43074e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59825e+04 -8.70916e+04 1.03393e+06 2.99651e+02 -1.03131e+02 Constr. rmsd 3.11963e-06 DD step 29481999 vol min/aver 0.316 load imb.: force 12.4% pme mesh/force 1.077 Step Time 29482000 58964.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55141e+03 2.45140e+04 1.77923e+04 2.17683e+02 3.48229e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64027e+04 -2.27129e+03 -2.58851e+05 6.20342e+02 -1.43542e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55668e+04 -8.79748e+04 1.03412e+06 2.97425e+02 6.38388e+02 Constr. rmsd 3.06368e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29482999 vol min/aver 0.315! load imb.: force 8.9% pme mesh/force 1.083 Step Time 29483000 58966.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44747e+03 2.44404e+04 1.77960e+04 1.57325e+02 3.46518e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65605e+04 -2.74096e+03 -2.59700e+05 6.19738e+02 -1.44955e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49201e+04 -9.00345e+04 1.03414e+06 2.93964e+02 -1.41932e+02 Constr. rmsd 3.02786e-06 DD step 29483999 vol min/aver 0.334 load imb.: force 13.1% pme mesh/force 1.142 Step Time 29484000 58968.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43090e+03 2.41561e+04 1.77936e+04 1.91022e+02 3.47777e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66592e+04 -2.03393e+03 -2.60642e+05 6.07499e+02 -1.45360e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53352e+04 -9.00245e+04 1.03424e+06 2.96186e+02 1.46028e+02 Constr. rmsd 2.99808e-06 DD step 29484999 vol min/aver 0.315 load imb.: force 11.3% pme mesh/force 1.100 Step Time 29485000 58970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57151e+03 2.45662e+04 1.80343e+04 1.47612e+02 3.41132e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65132e+04 -2.19578e+03 -2.59793e+05 6.30148e+02 -1.44114e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58281e+04 -8.82863e+04 1.03420e+06 2.98824e+02 2.89822e+02 Constr. rmsd 3.00309e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29485999 vol min/aver 0.312! load imb.: force 11.2% pme mesh/force 1.035 Step Time 29486000 58972.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32828e+03 2.43175e+04 1.79310e+04 1.57607e+02 3.63002e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65923e+04 -1.50016e+03 -2.60971e+05 6.06348e+02 -1.44908e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57181e+04 -8.91897e+04 1.03421e+06 2.98235e+02 6.44832e+02 Constr. rmsd 3.01161e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29486999 vol min/aver 0.278! load imb.: force 12.1% pme mesh/force 1.109 Step Time 29487000 58974.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44491e+03 2.45741e+04 1.79744e+04 2.25271e+02 3.51274e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65033e+04 -1.77811e+03 -2.59873e+05 6.45018e+02 -1.43771e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52429e+04 -8.85283e+04 1.03424e+06 2.95692e+02 5.24909e+02 Constr. rmsd 3.01352e-06 DD step 29487999 vol min/aver 0.297 load imb.: force 10.8% pme mesh/force 1.069 Step Time 29488000 58976.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29521e+03 2.39982e+04 1.80616e+04 2.00442e+02 3.47952e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67693e+04 -2.41572e+03 -2.59450e+05 6.32164e+02 -1.44429e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52340e+04 -8.91947e+04 1.03417e+06 2.95644e+02 -1.76576e+02 Constr. rmsd 3.06703e-06 DD step 29488999 vol min/aver 0.299 load imb.: force 12.5% pme mesh/force 1.073 Step Time 29489000 58978.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38165e+03 2.44508e+04 1.79515e+04 1.55613e+02 3.43132e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65126e+04 -2.89789e+03 -2.59057e+05 6.23187e+02 -1.44449e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51553e+04 -8.92933e+04 1.03427e+06 2.95223e+02 -2.04719e+02 Constr. rmsd 3.01667e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29489999 vol min/aver 0.301! load imb.: force 12.5% pme mesh/force 1.089 Step Time 29490000 58980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51837e+03 2.44451e+04 1.80185e+04 2.01524e+02 3.46936e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61111e+04 -2.10536e+03 -2.59416e+05 5.86791e+02 -1.44171e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52535e+04 -8.89171e+04 1.03424e+06 2.95749e+02 -1.06325e+02 Constr. rmsd 3.09499e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29490999 vol min/aver 0.293! load imb.: force 12.8% pme mesh/force 1.071 Step Time 29491000 58982.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51258e+03 2.43027e+04 1.78312e+04 2.01561e+02 3.35362e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62658e+04 -1.95492e+03 -2.59701e+05 5.81577e+02 -1.44607e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54947e+04 -8.91119e+04 1.03424e+06 2.97039e+02 -5.15778e+01 Constr. rmsd 3.15807e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29491999 vol min/aver 0.304! load imb.: force 10.6% pme mesh/force 1.093 Step Time 29492000 58984.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50648e+03 2.43738e+04 1.77740e+04 1.76300e+02 3.52969e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64180e+04 -2.03308e+03 -2.59586e+05 6.34318e+02 -1.44207e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56481e+04 -8.85588e+04 1.03429e+06 2.97860e+02 3.94836e+02 Constr. rmsd 3.02544e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29492999 vol min/aver 0.302! load imb.: force 13.4% pme mesh/force 1.088 Step Time 29493000 58986.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38454e+03 2.44043e+04 1.79648e+04 1.59126e+02 3.52901e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64610e+04 -2.62576e+03 -2.59619e+05 6.48997e+02 -1.44693e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54260e+04 -8.92674e+04 1.03429e+06 2.96672e+02 -3.87980e+00 Constr. rmsd 3.01420e-06 DD step 29493999 vol min/aver 0.294 load imb.: force 8.8% pme mesh/force 1.052 Step Time 29494000 58988.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43779e+03 2.45580e+04 1.78992e+04 1.46974e+02 3.40793e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64150e+04 -2.29054e+03 -2.59389e+05 6.44022e+02 -1.44171e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51751e+04 -8.89956e+04 1.03441e+06 2.95329e+02 -1.02291e+02 Constr. rmsd 2.90400e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29494999 vol min/aver 0.313! load imb.: force 9.8% pme mesh/force 1.057 Step Time 29495000 58990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47256e+03 2.41954e+04 1.78993e+04 1.95887e+02 3.44654e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64450e+04 -2.86981e+03 -2.58619e+05 6.07903e+02 -1.44226e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55127e+04 -8.87131e+04 1.03439e+06 2.97136e+02 2.23695e+02 Constr. rmsd 3.02417e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29495999 vol min/aver 0.333! load imb.: force 10.1% pme mesh/force 1.042 Step Time 29496000 58992.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58666e+03 2.49917e+04 1.79912e+04 1.97646e+02 3.40533e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63734e+04 -2.80474e+03 -2.58655e+05 6.24427e+02 -1.43289e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54078e+04 -8.78814e+04 1.03445e+06 2.96574e+02 -4.68445e+02 Constr. rmsd 2.92792e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29496999 vol min/aver 0.335! load imb.: force 10.8% pme mesh/force 1.074 Step Time 29497000 58994.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64747e+03 2.45004e+04 1.80583e+04 1.69388e+02 3.44983e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63627e+04 -2.16523e+03 -2.59137e+05 6.52966e+02 -1.43462e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53046e+04 -8.81570e+04 1.03440e+06 2.96022e+02 3.88561e+01 Constr. rmsd 3.14527e-06 DD step 29497999 vol min/aver 0.339 load imb.: force 9.3% pme mesh/force 1.074 Step Time 29498000 58996.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68433e+03 2.44629e+04 1.78460e+04 1.91673e+02 3.41828e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66179e+04 -2.12545e+03 -2.59589e+05 6.44349e+02 -1.43849e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49618e+04 -8.88874e+04 1.03437e+06 2.94187e+02 -3.28833e+02 Constr. rmsd 2.97310e-06 DD step 29498999 vol min/aver 0.323 load imb.: force 11.0% pme mesh/force 1.069 Step Time 29499000 58998.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58116e+03 2.41897e+04 1.78015e+04 1.72283e+02 3.36393e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64061e+04 -2.54695e+03 -2.59489e+05 6.22088e+02 -1.44899e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53394e+04 -8.95595e+04 1.03443e+06 2.96208e+02 3.66341e+01 Constr. rmsd 3.10123e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29499999 vol min/aver 0.310! load imb.: force 11.4% pme mesh/force 1.037 Step Time 29500000 59000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40858e+03 2.43167e+04 1.80150e+04 1.73271e+02 3.48731e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64352e+04 -2.08151e+03 -2.59854e+05 6.33155e+02 -1.44466e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53908e+04 -8.90756e+04 1.03463e+06 2.96483e+02 2.09782e+02 Constr. rmsd 2.92134e-06 DD step 29500999 vol min/aver 0.331 load imb.: force 10.8% pme mesh/force 1.062 Step Time 29501000 59002.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57092e+03 2.40479e+04 1.79845e+04 1.88382e+02 3.48132e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65700e+04 -2.60583e+03 -2.59458e+05 6.48038e+02 -1.44573e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52592e+04 -8.93140e+04 1.03465e+06 2.95779e+02 3.47629e+01 Constr. rmsd 3.00800e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29501999 vol min/aver 0.323! load imb.: force 11.6% pme mesh/force 1.059 Step Time 29502000 59004.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43923e+03 2.39102e+04 1.78912e+04 2.28418e+02 3.49539e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63416e+04 -2.51711e+03 -2.58762e+05 6.21218e+02 -1.44352e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56691e+04 -8.86829e+04 1.03484e+06 2.97973e+02 2.27098e+02 Constr. rmsd 2.94322e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29502999 vol min/aver 0.326! load imb.: force 10.8% pme mesh/force 1.098 Step Time 29503000 59006.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57095e+03 2.44658e+04 1.79633e+04 2.13610e+02 3.39641e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62925e+04 -2.39381e+03 -2.59397e+05 6.41197e+02 -1.44247e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55720e+04 -8.86750e+04 1.03474e+06 2.97453e+02 -1.96973e+02 Constr. rmsd 3.06634e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29503999 vol min/aver 0.322! load imb.: force 10.5% pme mesh/force 1.076 Step Time 29504000 59008.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57873e+03 2.41823e+04 1.80469e+04 1.66868e+02 3.36292e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61728e+04 -2.22875e+03 -2.59423e+05 6.32519e+02 -1.44508e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56979e+04 -8.88104e+04 1.03481e+06 2.98127e+02 -3.62906e+02 Constr. rmsd 3.01259e-06 DD step 29504999 vol min/aver 0.306 load imb.: force 13.8% pme mesh/force 1.062 Step Time 29505000 59010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54661e+03 2.41346e+04 1.79162e+04 1.59569e+02 3.47631e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63260e+04 -2.36224e+03 -2.59739e+05 6.20735e+02 -1.44922e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54378e+04 -8.94838e+04 1.03479e+06 2.96735e+02 3.77888e+02 Constr. rmsd 2.89243e-06 DD step 29505999 vol min/aver 0.314 load imb.: force 10.2% pme mesh/force 1.093 Step Time 29506000 59012.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41986e+03 2.44984e+04 1.80303e+04 2.03996e+02 3.38609e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61301e+04 -2.50881e+03 -2.58945e+05 6.02522e+02 -1.44183e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53510e+04 -8.88316e+04 1.03492e+06 2.96270e+02 2.46973e+02 Constr. rmsd 2.93568e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29506999 vol min/aver 0.331! load imb.: force 11.6% pme mesh/force 1.076 Step Time 29507000 59014.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46723e+03 2.39917e+04 1.79890e+04 2.08198e+02 3.43713e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61393e+04 -2.20799e+03 -2.59319e+05 6.34672e+02 -1.44660e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52603e+04 -8.93993e+04 1.03491e+06 2.95785e+02 1.48259e+02 Constr. rmsd 3.02799e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29507999 vol min/aver 0.355! load imb.: force 11.7% pme mesh/force 1.060 Step Time 29508000 59016.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53744e+03 2.45583e+04 1.78796e+04 2.09705e+02 3.41527e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60731e+04 -2.30534e+03 -2.59065e+05 6.38549e+02 -1.44058e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51595e+04 -8.88988e+04 1.03507e+06 2.95245e+02 -1.32072e+02 Constr. rmsd 2.96330e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29508999 vol min/aver 0.342! load imb.: force 9.0% pme mesh/force 1.098 Step Time 29509000 59018.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61829e+03 2.40141e+04 1.80076e+04 1.67798e+02 3.51102e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63357e+04 -2.25245e+03 -2.59584e+05 6.47498e+02 -1.44535e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55865e+04 -8.89481e+04 1.03513e+06 2.97531e+02 2.94291e+02 Constr. rmsd 3.05613e-06 DD step 29509999 vol min/aver 0.334 load imb.: force 13.8% pme mesh/force 1.083 Step Time 29510000 59020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37146e+03 2.43877e+04 1.79770e+04 1.84327e+02 3.45037e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62030e+04 -3.09790e+03 -2.58567e+05 6.42717e+02 -1.44449e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46426e+04 -8.98061e+04 1.03508e+06 2.92478e+02 9.11488e+00 Constr. rmsd 2.93090e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29510999 vol min/aver 0.342! load imb.: force 10.6% pme mesh/force 1.069 Step Time 29511000 59022.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46878e+03 2.41901e+04 1.79609e+04 2.13828e+02 3.43783e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61941e+04 -1.56094e+03 -2.61216e+05 6.25261e+02 -1.45686e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49397e+04 -9.07467e+04 1.03521e+06 2.94069e+02 3.03527e+02 Constr. rmsd 2.91827e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29511999 vol min/aver 0.330! load imb.: force 7.9% pme mesh/force 1.098 Step Time 29512000 59024.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39048e+03 2.42228e+04 1.79500e+04 1.82469e+02 3.43719e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62700e+04 -2.04204e+03 -2.60449e+05 6.79248e+02 -1.45358e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43619e+04 -9.09964e+04 1.03522e+06 2.90976e+02 -2.44115e+02 Constr. rmsd 3.04739e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29512999 vol min/aver 0.345! load imb.: force 10.4% pme mesh/force 1.068 Step Time 29513000 59026.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53992e+03 2.44995e+04 1.79138e+04 1.91146e+02 3.28090e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62646e+04 -2.36303e+03 -2.59436e+05 6.61933e+02 -1.44447e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56186e+04 -8.88286e+04 1.03513e+06 2.97703e+02 4.53666e+01 Constr. rmsd 2.92252e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29513999 vol min/aver 0.318! load imb.: force 11.5% pme mesh/force 1.091 Step Time 29514000 59028.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47897e+03 2.43300e+04 1.77661e+04 1.61156e+02 3.40201e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64585e+04 -2.20145e+03 -2.59906e+05 6.50031e+02 -1.44861e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50903e+04 -8.97705e+04 1.03520e+06 2.94875e+02 2.61160e+02 Constr. rmsd 2.85306e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29514999 vol min/aver 0.335! load imb.: force 11.8% pme mesh/force 1.054 Step Time 29515000 59030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58813e+03 2.45680e+04 1.79763e+04 1.72230e+02 3.46804e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62868e+04 -1.83081e+03 -2.59921e+05 6.18339e+02 -1.44074e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47708e+04 -8.93033e+04 1.03509e+06 2.93165e+02 -1.68744e+02 Constr. rmsd 2.87799e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29515999 vol min/aver 0.326! load imb.: force 8.7% pme mesh/force 1.062 Step Time 29516000 59032.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42613e+03 2.42980e+04 1.79224e+04 2.11078e+02 3.42911e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62787e+04 -2.15577e+03 -2.59490e+05 6.37286e+02 -1.44443e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57505e+04 -8.86926e+04 1.03509e+06 2.98409e+02 6.82395e+01 Constr. rmsd 3.08033e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29516999 vol min/aver 0.295! load imb.: force 16.9% pme mesh/force 1.020 Step Time 29517000 59034.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31491e+03 2.43204e+04 1.81039e+04 1.85011e+02 3.51656e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61962e+04 -2.43016e+03 -2.59203e+05 6.41396e+02 -1.44355e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53739e+04 -8.89809e+04 1.03522e+06 2.96393e+02 3.14539e+02 Constr. rmsd 3.02678e-06 DD step 29517999 vol min/aver 0.300 load imb.: force 10.7% pme mesh/force 1.084 Step Time 29518000 59036.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47442e+03 2.43056e+04 1.79535e+04 1.91295e+02 3.34768e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61516e+04 -2.38694e+03 -2.59511e+05 6.41069e+02 -1.44832e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51585e+04 -8.96737e+04 1.03534e+06 2.95240e+02 -3.71709e+02 Constr. rmsd 3.06576e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29518999 vol min/aver 0.315! load imb.: force 11.4% pme mesh/force 1.040 Step Time 29519000 59038.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46458e+03 2.42481e+04 1.78101e+04 1.72361e+02 3.46121e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64557e+04 -1.95694e+03 -2.60019e+05 6.29337e+02 -1.44735e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51470e+04 -8.95877e+04 1.03536e+06 2.95178e+02 2.12477e+01 Constr. rmsd 2.92481e-06 DD step 29519999 vol min/aver 0.320 load imb.: force 9.5% pme mesh/force 1.074 Step Time 29520000 59040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57542e+03 2.45451e+04 1.79566e+04 1.98504e+02 3.48098e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64140e+04 -2.24654e+03 -2.59398e+05 6.51691e+02 -1.43822e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64328e+04 -8.73895e+04 1.03540e+06 3.02061e+02 -6.77257e+01 Constr. rmsd 2.91555e-06 DD step 29520999 vol min/aver 0.332 load imb.: force 10.3% pme mesh/force 1.094 Step Time 29521000 59042.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45664e+03 2.43586e+04 1.78593e+04 2.08486e+02 3.41631e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62690e+04 -2.48175e+03 -2.59623e+05 6.23616e+02 -1.44913e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57046e+04 -8.92084e+04 1.03529e+06 2.98163e+02 -6.76232e+01 Constr. rmsd 2.99124e-06 DD step 29521999 vol min/aver 0.325 load imb.: force 10.7% pme mesh/force 1.084 Step Time 29522000 59044.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48526e+03 2.43077e+04 1.79941e+04 1.76023e+02 3.42276e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63075e+04 -1.87593e+03 -2.59818e+05 6.30725e+02 -1.44370e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57193e+04 -8.86503e+04 1.03545e+06 2.98242e+02 1.08477e+02 Constr. rmsd 3.05773e-06 DD step 29522999 vol min/aver 0.350 load imb.: force 12.3% pme mesh/force 1.030 Step Time 29523000 59046.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39511e+03 2.40576e+04 1.80059e+04 2.05358e+02 3.38581e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61668e+04 -2.17638e+03 -2.59780e+05 6.33303e+02 -1.45107e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48331e+04 -9.02736e+04 1.03547e+06 2.93498e+02 -3.37720e+02 Constr. rmsd 2.92123e-06 DD step 29523999 vol min/aver 0.356 load imb.: force 10.4% pme mesh/force 1.068 Step Time 29524000 59048.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46469e+03 2.42232e+04 1.78273e+04 1.39508e+02 3.38249e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60030e+04 -2.18208e+03 -2.59210e+05 6.18453e+02 -1.44733e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48051e+04 -8.99281e+04 1.03540e+06 2.93348e+02 -1.79139e+01 Constr. rmsd 2.95345e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29524999 vol min/aver 0.380! load imb.: force 9.3% pme mesh/force 1.059 Step Time 29525000 59050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41334e+03 2.41075e+04 1.77702e+04 1.60587e+02 3.44246e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62162e+04 -1.83532e+03 -2.59335e+05 6.55618e+02 -1.44404e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45729e+04 -8.98312e+04 1.03541e+06 2.92106e+02 2.03827e+02 Constr. rmsd 2.92814e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29525999 vol min/aver 0.381! load imb.: force 11.3% pme mesh/force 1.061 Step Time 29526000 59052.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53428e+03 2.45290e+04 1.78407e+04 1.72601e+02 3.41922e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60764e+04 -2.17328e+03 -2.59458e+05 6.16223e+02 -1.44443e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52327e+04 -8.92105e+04 1.03551e+06 2.95637e+02 -4.13626e+01 Constr. rmsd 2.95882e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29526999 vol min/aver 0.344! load imb.: force 12.0% pme mesh/force 1.041 Step Time 29527000 59054.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45785e+03 2.44731e+04 1.77251e+04 1.88782e+02 3.31408e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61238e+04 -1.41303e+03 -2.60083e+05 6.49517e+02 -1.44563e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53074e+04 -8.92560e+04 1.03551e+06 2.96037e+02 2.98938e+01 Constr. rmsd 3.07017e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29527999 vol min/aver 0.350! load imb.: force 12.5% pme mesh/force 1.079 Step Time 29528000 59056.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40313e+03 2.45274e+04 1.78489e+04 1.81872e+02 3.37703e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63401e+04 -3.06499e+03 -2.58529e+05 6.29399e+02 -1.44286e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56235e+04 -8.86622e+04 1.03569e+06 2.97729e+02 -3.47166e+02 Constr. rmsd 3.07049e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29528999 vol min/aver 0.349! load imb.: force 9.9% pme mesh/force 1.087 Step Time 29529000 59058.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52593e+03 2.43307e+04 1.77762e+04 1.94666e+02 3.44374e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63226e+04 -1.91426e+03 -2.59815e+05 6.12662e+02 -1.44523e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59749e+04 -8.85483e+04 1.03579e+06 2.99610e+02 4.94459e+02 Constr. rmsd 2.97853e-06 DD step 29529999 vol min/aver 0.361 load imb.: force 10.0% pme mesh/force 1.072 Step Time 29530000 59060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44726e+03 2.45003e+04 1.79953e+04 1.76750e+02 3.50862e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62431e+04 -2.55439e+03 -2.58756e+05 6.15716e+02 -1.43824e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57297e+04 -8.80939e+04 1.03579e+06 2.98298e+02 -1.50311e+02 Constr. rmsd 2.90328e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 29530999 vol min/aver 0.338! load imb.: force 10.2% pme mesh/force 1.041 Step Time 29531000 59062.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49024e+03 2.42878e+04 1.79311e+04 1.60265e+02 3.41927e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63581e+04 -2.60220e+03 -2.58849e+05 6.37285e+02 -1.44167e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46612e+04 -8.95059e+04 1.03578e+06 2.92578e+02 3.17389e+01 Constr. rmsd 3.04342e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29531999 vol min/aver 0.345! load imb.: force 14.4% pme mesh/force 1.071 Step Time 29532000 59064.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45908e+03 2.44478e+04 1.78823e+04 1.67092e+02 3.34298e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62324e+04 -2.32701e+03 -2.59025e+05 6.67708e+02 -1.44153e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47184e+04 -8.94343e+04 1.03559e+06 2.92884e+02 -1.66560e+02 Constr. rmsd 3.07160e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29532999 vol min/aver 0.394! load imb.: force 11.0% pme mesh/force 1.033 Step Time 29533000 59066.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47399e+03 2.46835e+04 1.79517e+04 2.14875e+02 3.46702e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60530e+04 -2.29037e+03 -2.58581e+05 6.37328e+02 -1.43390e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47631e+04 -8.86268e+04 1.03572e+06 2.93123e+02 -1.80348e+02 Constr. rmsd 2.96097e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29533999 vol min/aver 0.384! load imb.: force 9.9% pme mesh/force 1.072 Step Time 29534000 59068.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47188e+03 2.43859e+04 1.80282e+04 1.77734e+02 3.51244e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59471e+04 -1.57120e+03 -2.59996e+05 6.58206e+02 -1.44386e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52301e+04 -8.91558e+04 1.03589e+06 2.95623e+02 -4.41084e+01 Constr. rmsd 3.02639e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 29534999 vol min/aver 0.372! load imb.: force 11.1% pme mesh/force 1.029 Step Time 29535000 59070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42476e+03 2.43206e+04 1.79656e+04 1.96309e+02 3.41580e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60555e+04 -2.04827e+03 -2.59877e+05 6.25125e+02 -1.44922e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53881e+04 -8.95339e+04 1.03596e+06 2.96469e+02 -4.91185e+01 Constr. rmsd 3.05478e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29535999 vol min/aver 0.357! load imb.: force 12.0% pme mesh/force 1.074 Step Time 29536000 59072.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42897e+03 2.38387e+04 1.79792e+04 1.81413e+02 3.46362e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61630e+04 -2.64481e+03 -2.59248e+05 6.61294e+02 -1.45176e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51985e+04 -8.99777e+04 1.03590e+06 2.95454e+02 -3.05888e+02 Constr. rmsd 3.03705e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29536999 vol min/aver 0.366! load imb.: force 11.6% pme mesh/force 1.090 Step Time 29537000 59074.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49492e+03 2.44126e+04 1.81112e+04 1.57885e+02 3.40664e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60379e+04 -2.63146e+03 -2.58902e+05 5.74540e+02 -1.44338e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53397e+04 -8.89981e+04 1.03612e+06 2.96210e+02 9.11520e+01 Constr. rmsd 3.06744e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29537999 vol min/aver 0.366! load imb.: force 12.7% pme mesh/force 1.101 Step Time 29538000 59076.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49991e+03 2.44140e+04 1.79049e+04 2.13221e+02 3.43324e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59340e+04 -2.25325e+03 -2.59524e+05 6.17983e+02 -1.44760e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55484e+04 -8.92117e+04 1.03605e+06 2.97327e+02 -2.88313e+02 Constr. rmsd 3.01552e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29538999 vol min/aver 0.362! load imb.: force 10.8% pme mesh/force 1.116 Step Time 29539000 59078.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40257e+03 2.41882e+04 1.80039e+04 1.84648e+02 3.46784e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62895e+04 -1.74147e+03 -2.59949e+05 5.77049e+02 -1.44577e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52893e+04 -8.92875e+04 1.03614e+06 2.95940e+02 2.96705e+02 Constr. rmsd 3.01459e-06 DD step 29539999 vol min/aver 0.379 load imb.: force 12.8% pme mesh/force 1.099 Step Time 29540000 59080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31595e+03 2.42666e+04 1.81275e+04 1.65866e+02 3.47964e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60914e+04 -2.00473e+03 -2.59318e+05 6.60666e+02 -1.44215e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49290e+04 -8.92859e+04 1.03622e+06 2.94012e+02 3.37389e+02 Constr. rmsd 2.96409e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29540999 vol min/aver 0.386! load imb.: force 8.8% pme mesh/force 1.133 Step Time 29541000 59082.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43601e+03 2.40623e+04 1.79840e+04 1.39808e+02 3.50834e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60582e+04 -1.61767e+03 -2.59556e+05 5.66686e+02 -1.44419e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57900e+04 -8.86287e+04 1.03614e+06 2.98620e+02 4.40786e+02 Constr. rmsd 2.98330e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29541999 vol min/aver 0.371! load imb.: force 9.7% pme mesh/force 1.102 Step Time 29542000 59084.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57916e+03 2.42583e+04 1.78962e+04 1.58022e+02 3.52505e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60454e+04 -2.75543e+03 -2.58136e+05 6.51325e+02 -1.43778e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49894e+04 -8.87884e+04 1.03619e+06 2.94335e+02 1.69531e+02 Constr. rmsd 3.06972e-06 DD step 29542999 vol min/aver 0.331 load imb.: force 14.3% pme mesh/force 1.051 Step Time 29543000 59086.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43661e+03 2.45222e+04 1.80416e+04 1.76110e+02 3.43107e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61029e+04 -1.85481e+03 -2.59510e+05 6.45012e+02 -1.44010e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59553e+04 -8.80544e+04 1.03621e+06 2.99505e+02 5.06056e+02 Constr. rmsd 3.02117e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29543999 vol min/aver 0.344! load imb.: force 10.5% pme mesh/force 1.124 Step Time 29544000 59088.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41367e+03 2.45876e+04 1.78377e+04 1.96359e+02 3.36550e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63498e+04 -1.97170e+03 -2.59690e+05 6.46805e+02 -1.44264e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57014e+04 -8.85629e+04 1.03623e+06 2.98146e+02 1.05266e+01 Constr. rmsd 2.98453e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29544999 vol min/aver 0.343! load imb.: force 14.2% pme mesh/force 1.072 Step Time 29545000 59090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52451e+03 2.45532e+04 1.79543e+04 1.92386e+02 3.43850e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61567e+04 -2.16485e+03 -2.58722e+05 6.57765e+02 -1.43409e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61388e+04 -8.72702e+04 1.03623e+06 3.00487e+02 4.57364e+02 Constr. rmsd 3.11371e-06 DD step 29545999 vol min/aver 0.361 load imb.: force 9.5% pme mesh/force 1.130 Step Time 29546000 59092.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58370e+03 2.47350e+04 1.80574e+04 2.00560e+02 3.45352e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59559e+04 -1.66667e+03 -2.59498e+05 6.37973e+02 -1.43540e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58262e+04 -8.77141e+04 1.03622e+06 2.98814e+02 5.25645e+02 Constr. rmsd 3.00073e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29546999 vol min/aver 0.362! load imb.: force 10.7% pme mesh/force 1.063 Step Time 29547000 59094.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32646e+03 2.45883e+04 1.79728e+04 1.72789e+02 3.39036e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60312e+04 -2.02958e+03 -2.58992e+05 5.96285e+02 -1.43943e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56604e+04 -8.82829e+04 1.03623e+06 2.97927e+02 7.06699e+01 Constr. rmsd 3.03844e-06 DD step 29547999 vol min/aver 0.357 load imb.: force 10.4% pme mesh/force 1.104 Step Time 29548000 59096.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26050e+03 2.42192e+04 1.79723e+04 1.93190e+02 3.55111e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60139e+04 -2.42111e+03 -2.58758e+05 6.34541e+02 -1.44334e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55791e+04 -8.87550e+04 1.03620e+06 2.97491e+02 2.91337e+02 Constr. rmsd 2.98091e-06 DD step 29548999 vol min/aver 0.361 load imb.: force 8.7% pme mesh/force 1.109 Step Time 29549000 59098.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46777e+03 2.44238e+04 1.79401e+04 1.93079e+02 3.36303e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59864e+04 -2.53588e+03 -2.58852e+05 5.80694e+02 -1.44433e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54067e+04 -8.90263e+04 1.03621e+06 2.96568e+02 -6.56418e+02 Constr. rmsd 2.93001e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29549999 vol min/aver 0.357! load imb.: force 12.4% pme mesh/force 1.088 Step Time 29550000 59100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43504e+03 2.42900e+04 1.78862e+04 1.86972e+02 3.33054e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60312e+04 -2.06254e+03 -2.59002e+05 6.46689e+02 -1.44258e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58234e+04 -8.84341e+04 1.03636e+06 2.98799e+02 -4.93716e+02 Constr. rmsd 3.23418e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29550999 vol min/aver 0.351! load imb.: force 8.6% pme mesh/force 1.084 Step Time 29551000 59102.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45094e+03 2.39565e+04 1.79592e+04 1.87672e+02 3.43023e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59317e+04 -2.00537e+03 -2.59326e+05 6.26979e+02 -1.44788e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56821e+04 -8.91060e+04 1.03647e+06 2.98043e+02 2.59528e+02 Constr. rmsd 2.89832e-06 DD step 29551999 vol min/aver 0.343 load imb.: force 9.6% pme mesh/force 1.076 Step Time 29552000 59104.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48482e+03 2.44803e+04 1.80152e+04 1.87072e+02 3.52191e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59880e+04 -2.06802e+03 -2.58603e+05 6.62014e+02 -1.43332e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47590e+04 -8.85728e+04 1.03647e+06 2.93102e+02 5.43358e+02 Constr. rmsd 2.90593e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29552999 vol min/aver 0.345! load imb.: force 9.7% pme mesh/force 1.102 Step Time 29553000 59106.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39385e+03 2.38675e+04 1.79533e+04 1.68076e+02 3.53613e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59480e+04 -2.18227e+03 -2.59269e+05 6.05239e+02 -1.44979e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49461e+04 -9.00328e+04 1.03666e+06 2.94103e+02 4.44678e+02 Constr. rmsd 3.05468e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29553999 vol min/aver 0.326! load imb.: force 11.4% pme mesh/force 1.063 Step Time 29554000 59108.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61336e+03 2.39469e+04 1.78816e+04 2.14939e+02 3.46061e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61235e+04 -1.71360e+03 -2.59518e+05 6.37595e+02 -1.44353e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48863e+04 -8.94664e+04 1.03662e+06 2.93783e+02 4.82513e+01 Constr. rmsd 2.90716e-06 DD step 29554999 vol min/aver 0.324 load imb.: force 9.3% pme mesh/force 1.076 Step Time 29555000 59110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28779e+03 2.37472e+04 1.79659e+04 1.58978e+02 3.48490e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60552e+04 -1.91835e+03 -2.60421e+05 6.74740e+02 -1.45965e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43876e+04 -9.15770e+04 1.03678e+06 2.91114e+02 5.60581e+01 Constr. rmsd 2.89174e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29555999 vol min/aver 0.322! load imb.: force 8.9% pme mesh/force 1.081 Step Time 29556000 59112.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38523e+03 2.44732e+04 1.80782e+04 1.94562e+02 3.49598e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60383e+04 -1.33726e+03 -2.59897e+05 6.26649e+02 -1.43942e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53318e+04 -8.86104e+04 1.03672e+06 2.96168e+02 1.92968e+02 Constr. rmsd 3.07741e-06 DD step 29556999 vol min/aver 0.329 load imb.: force 10.5% pme mesh/force 1.078 Step Time 29557000 59114.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29148e+03 2.41687e+04 1.79758e+04 2.11923e+02 3.58398e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60029e+04 -2.45022e+03 -2.59033e+05 6.18725e+02 -1.44630e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50967e+04 -8.95329e+04 1.03678e+06 2.94909e+02 -4.95322e+01 Constr. rmsd 3.08723e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 29557999 vol min/aver 0.338! load imb.: force 8.8% pme mesh/force 1.063 Step Time 29558000 59116.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55546e+03 2.38773e+04 1.80935e+04 1.72884e+02 3.55626e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59179e+04 -1.53928e+03 -2.59692e+05 6.13192e+02 -1.44445e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46802e+04 -8.97651e+04 1.03669e+06 2.92680e+02 -2.60504e+02 Constr. rmsd 2.97604e-06 DD step 29558999 vol min/aver 0.335 load imb.: force 10.3% pme mesh/force 1.055 Step Time 29559000 59118.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53824e+03 2.39970e+04 1.80935e+04 1.76116e+02 3.38630e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58117e+04 -2.13005e+03 -2.58833e+05 6.40241e+02 -1.44320e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56523e+04 -8.86680e+04 1.03666e+06 2.97883e+02 -2.56790e+02 Constr. rmsd 3.08011e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29559999 vol min/aver 0.348! load imb.: force 9.1% pme mesh/force 1.134 Step Time 29560000 59120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46536e+03 2.42444e+04 1.79494e+04 1.84861e+02 3.40462e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57213e+04 -1.72748e+03 -2.59214e+05 6.39255e+02 -1.44332e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58387e+04 -8.84932e+04 1.03664e+06 2.98881e+02 -3.76674e+01 Constr. rmsd 2.97985e-06 DD step 29560999 vol min/aver 0.345 load imb.: force 13.2% pme mesh/force 1.083 Step Time 29561000 59122.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31210e+03 2.44370e+04 1.77117e+04 2.00529e+02 3.32210e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57149e+04 -1.52772e+03 -2.59616e+05 6.31171e+02 -1.44814e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50322e+04 -8.97822e+04 1.03668e+06 2.94564e+02 4.03118e+02 Constr. rmsd 3.04503e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29561999 vol min/aver 0.330! load imb.: force 8.5% pme mesh/force 1.092 Step Time 29562000 59124.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56271e+03 2.37397e+04 1.79897e+04 2.44001e+02 3.49008e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61978e+04 -2.47926e+03 -2.59666e+05 6.47351e+02 -1.45274e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60593e+04 -8.92146e+04 1.03687e+06 3.00062e+02 1.57175e+02 Constr. rmsd 2.90195e-06 DD step 29562999 vol min/aver 0.346 load imb.: force 12.1% pme mesh/force 1.098 Step Time 29563000 59126.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53221e+03 2.43244e+04 1.80613e+04 1.72799e+02 3.47389e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58818e+04 -2.53564e+03 -2.59045e+05 6.59045e+02 -1.44475e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58435e+04 -8.86318e+04 1.03684e+06 2.98907e+02 -1.00290e+02 Constr. rmsd 2.98947e-06 DD step 29563999 vol min/aver 0.360 load imb.: force 9.8% pme mesh/force 1.109 Step Time 29564000 59128.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50543e+03 2.49106e+04 1.81228e+04 1.79624e+02 3.46989e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58082e+04 -2.21143e+03 -2.59229e+05 5.78818e+02 -1.43865e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53458e+04 -8.85191e+04 1.03702e+06 2.96242e+02 -1.80405e+01 Constr. rmsd 2.92810e-06 DD step 29564999 vol min/aver 0.348 load imb.: force 8.5% pme mesh/force 1.105 Step Time 29565000 59130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41090e+03 2.46008e+04 1.78305e+04 2.11438e+02 3.44822e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59752e+04 -2.71914e+03 -2.59192e+05 6.11747e+02 -1.44822e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48167e+04 -9.00052e+04 1.03705e+06 2.93410e+02 1.12228e+02 Constr. rmsd 3.13580e-06 DD step 29565999 vol min/aver 0.334 load imb.: force 14.5% pme mesh/force 1.086 Step Time 29566000 59132.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49595e+03 2.43653e+04 1.78734e+04 1.89266e+02 3.35995e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58629e+04 -2.13211e+03 -2.59674e+05 6.23818e+02 -1.45036e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55466e+04 -8.94890e+04 1.03712e+06 2.97317e+02 -1.54304e+02 Constr. rmsd 2.93310e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29566999 vol min/aver 0.300! load imb.: force 8.5% pme mesh/force 1.068 Step Time 29567000 59134.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54829e+03 2.42483e+04 1.79868e+04 1.61411e+02 3.50506e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60460e+04 -2.76726e+03 -2.58674e+05 6.07461e+02 -1.44338e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55703e+04 -8.87676e+04 1.03717e+06 2.97444e+02 -4.58054e+02 Constr. rmsd 3.01274e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29567999 vol min/aver 0.309! load imb.: force 9.2% pme mesh/force 1.081 Step Time 29568000 59136.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53886e+03 2.46467e+04 1.77360e+04 1.83138e+02 3.43534e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60477e+04 -2.00424e+03 -2.59057e+05 6.17586e+02 -1.43856e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52371e+04 -8.86189e+04 1.03720e+06 2.95661e+02 -2.72506e+01 Constr. rmsd 3.04334e-06 DD step 29568999 vol min/aver 0.334 load imb.: force 8.5% pme mesh/force 1.096 Step Time 29569000 59138.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62747e+03 2.46747e+04 1.78823e+04 1.62426e+02 3.45483e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59254e+04 -2.59362e+03 -2.58561e+05 6.24210e+02 -1.43803e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52672e+04 -8.85359e+04 1.03727e+06 2.95822e+02 -3.26479e+02 Constr. rmsd 3.02068e-06 DD step 29569999 vol min/aver 0.326 load imb.: force 10.9% pme mesh/force 1.099 Step Time 29570000 59140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37263e+03 2.42622e+04 1.78412e+04 2.09866e+02 3.37968e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59608e+04 -2.83440e+03 -2.58227e+05 6.35174e+02 -1.44399e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53775e+04 -8.90218e+04 1.03714e+06 2.96412e+02 -6.90190e+01 Constr. rmsd 3.08426e-06 DD step 29570999 vol min/aver 0.347 load imb.: force 20.6% pme mesh/force 1.004 Step Time 29571000 59142.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54059e+03 2.44480e+04 1.81553e+04 1.99027e+02 3.43408e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59383e+04 -1.90216e+03 -2.59144e+05 6.37260e+02 -1.43693e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52268e+04 -8.84666e+04 1.03708e+06 2.95605e+02 -1.31732e+02 Constr. rmsd 3.03369e-06 DD step 29571999 vol min/aver 0.367 load imb.: force 9.5% pme mesh/force 1.102 Step Time 29572000 59144.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37383e+03 2.44657e+04 1.80602e+04 1.88786e+02 3.44236e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59351e+04 -2.33505e+03 -2.58857e+05 5.85317e+02 -1.44141e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58572e+04 -8.82835e+04 1.03723e+06 2.98980e+02 -1.63051e+02 Constr. rmsd 3.00706e-06 DD step 29572999 vol min/aver 0.366 load imb.: force 11.0% pme mesh/force 1.113 Step Time 29573000 59146.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40995e+03 2.44983e+04 1.78392e+04 1.98922e+02 3.50872e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59123e+04 -1.97227e+03 -2.59407e+05 6.07632e+02 -1.44404e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60125e+04 -8.83918e+04 1.03738e+06 2.99811e+02 3.79622e+02 Constr. rmsd 3.00987e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29573999 vol min/aver 0.361! load imb.: force 7.7% pme mesh/force 1.123 Step Time 29574000 59148.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27529e+03 2.42637e+04 1.79873e+04 1.98431e+02 3.43917e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60500e+04 -2.33925e+03 -2.58849e+05 6.51108e+02 -1.44323e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46490e+04 -8.96739e+04 1.03737e+06 2.92513e+02 2.84988e+02 Constr. rmsd 3.00039e-06 DD step 29574999 vol min/aver 0.370 load imb.: force 11.9% pme mesh/force 1.081 Step Time 29575000 59150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57160e+03 2.44909e+04 1.78821e+04 2.37230e+02 3.45655e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59671e+04 -2.02505e+03 -2.59689e+05 6.32034e+02 -1.44477e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53999e+04 -8.90769e+04 1.03732e+06 2.96532e+02 1.82025e+02 Constr. rmsd 2.97869e-06 DD step 29575999 vol min/aver 0.379 load imb.: force 8.3% pme mesh/force 1.116 Step Time 29576000 59152.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52896e+03 2.41556e+04 1.80099e+04 2.04544e+02 3.46542e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60797e+04 -2.39740e+03 -2.59075e+05 6.23648e+02 -1.44404e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50729e+04 -8.93315e+04 1.03755e+06 2.94782e+02 -6.18699e+01 Constr. rmsd 2.97985e-06 DD step 29576999 vol min/aver 0.360 load imb.: force 9.9% pme mesh/force 1.096 Step Time 29577000 59154.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51015e+03 2.42565e+04 1.79741e+04 1.84090e+02 3.47464e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62216e+04 -1.94165e+03 -2.60083e+05 6.11330e+02 -1.44793e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50636e+04 -8.97291e+04 1.03744e+06 2.94732e+02 -3.13094e+01 Constr. rmsd 2.94353e-06 DD step 29577999 vol min/aver 0.365 load imb.: force 13.2% pme mesh/force 1.074 Step Time 29578000 59156.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52300e+03 2.40643e+04 1.78461e+04 1.52204e+02 3.42005e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61356e+04 -2.04089e+03 -2.59848e+05 6.04206e+02 -1.45143e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41065e+04 -9.10367e+04 1.03755e+06 2.89609e+02 9.15907e+00 Constr. rmsd 3.09711e-06 DD step 29578999 vol min/aver 0.367 load imb.: force 9.7% pme mesh/force 1.122 Step Time 29579000 59158.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31006e+03 2.41023e+04 1.78946e+04 2.00498e+02 3.53631e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64314e+04 -2.00929e+03 -2.60506e+05 6.49186e+02 -1.45391e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46697e+04 -9.07213e+04 1.03750e+06 2.92624e+02 2.72441e+02 Constr. rmsd 3.04189e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29579999 vol min/aver 0.365! load imb.: force 14.6% pme mesh/force 1.048 Step Time 29580000 59160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42189e+03 2.41653e+04 1.79437e+04 2.11100e+02 3.57917e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64570e+04 -2.07673e+03 -2.59934e+05 6.51341e+02 -1.44582e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43594e+04 -9.02222e+04 1.03754e+06 2.90963e+02 4.42474e+02 Constr. rmsd 3.16176e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29580999 vol min/aver 0.371! load imb.: force 10.9% pme mesh/force 1.088 Step Time 29581000 59162.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42015e+03 2.42276e+04 1.79633e+04 2.04901e+02 3.42674e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62962e+04 -1.87728e+03 -2.59746e+05 6.67375e+02 -1.44416e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54341e+04 -8.89824e+04 1.03759e+06 2.96715e+02 2.97517e+02 Constr. rmsd 3.02281e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29581999 vol min/aver 0.375! load imb.: force 9.2% pme mesh/force 1.106 Step Time 29582000 59164.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57285e+03 2.43348e+04 1.79721e+04 1.54051e+02 3.42152e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63448e+04 -2.25933e+03 -2.59420e+05 6.21589e+02 -1.44258e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54729e+04 -8.87848e+04 1.03746e+06 2.96923e+02 3.76478e+02 Constr. rmsd 3.14193e-06 DD step 29582999 vol min/aver 0.394 load imb.: force 10.0% pme mesh/force 1.102 Step Time 29583000 59166.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56019e+03 2.44091e+04 1.79607e+04 1.98055e+02 3.39456e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64650e+04 -2.35565e+03 -2.59665e+05 6.17981e+02 -1.44415e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55073e+04 -8.89080e+04 1.03755e+06 2.97107e+02 4.85711e+01 Constr. rmsd 3.06912e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29583999 vol min/aver 0.384! load imb.: force 10.5% pme mesh/force 1.098 Step Time 29584000 59168.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54731e+03 2.42731e+04 1.79622e+04 1.78119e+02 3.44968e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65442e+04 -2.55057e+03 -2.58997e+05 6.05958e+02 -1.43987e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50729e+04 -8.89138e+04 1.03749e+06 2.94782e+02 -3.47504e+02 Constr. rmsd 2.92017e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29584999 vol min/aver 0.370! load imb.: force 9.4% pme mesh/force 1.075 Step Time 29585000 59170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45765e+03 2.42646e+04 1.80181e+04 1.91482e+02 3.42297e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61355e+04 -2.28308e+03 -2.59367e+05 6.41918e+02 -1.44517e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49379e+04 -8.95795e+04 1.03755e+06 2.94059e+02 -2.53569e+02 Constr. rmsd 2.98769e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 29585999 vol min/aver 0.373! load imb.: force 8.9% pme mesh/force 1.102 Step Time 29586000 59172.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44793e+03 2.43603e+04 1.78888e+04 2.17050e+02 3.40341e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60033e+04 -2.09876e+03 -2.59377e+05 6.26907e+02 -1.44528e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53844e+04 -8.91434e+04 1.03782e+06 2.96449e+02 4.72935e+02 Constr. rmsd 2.99043e-06 DD step 29586999 vol min/aver 0.351 load imb.: force 9.3% pme mesh/force 1.094 Step Time 29587000 59174.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35781e+03 2.41442e+04 1.79756e+04 1.97151e+02 3.43355e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60469e+04 -2.39984e+03 -2.59267e+05 6.54762e+02 -1.44857e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47305e+04 -9.01266e+04 1.03777e+06 2.92949e+02 -2.25764e+01 Constr. rmsd 2.91451e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29587999 vol min/aver 0.356! load imb.: force 10.2% pme mesh/force 1.072 Step Time 29588000 59176.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48731e+03 2.40538e+04 1.78520e+04 1.90044e+02 3.44179e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61913e+04 -2.49791e+03 -2.59066e+05 6.18608e+02 -1.44729e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54827e+04 -8.92467e+04 1.03777e+06 2.96975e+02 -1.28079e+02 Constr. rmsd 3.16272e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29588999 vol min/aver 0.345! load imb.: force 10.2% pme mesh/force 1.122 Step Time 29589000 59178.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40362e+03 2.43394e+04 1.79003e+04 1.93485e+02 3.38567e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60382e+04 -2.87587e+03 -2.57845e+05 5.95122e+02 -1.43865e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56613e+04 -8.82037e+04 1.03762e+06 2.97931e+02 -3.51167e+02 Constr. rmsd 3.17587e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29589999 vol min/aver 0.358! load imb.: force 10.2% pme mesh/force 1.107 Step Time 29590000 59180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60973e+03 2.42943e+04 1.79856e+04 1.69080e+02 3.47797e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60324e+04 -2.41734e+03 -2.58890e+05 6.35788e+02 -1.44102e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54331e+04 -8.86693e+04 1.03772e+06 2.96710e+02 -4.67623e+02 Constr. rmsd 3.12782e-06 DD step 29590999 vol min/aver 0.361 load imb.: force 9.5% pme mesh/force 1.098 Step Time 29591000 59182.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59308e+03 2.43924e+04 1.80241e+04 1.77132e+02 3.36229e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58249e+04 -2.17684e+03 -2.59314e+05 6.54965e+02 -1.44462e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51271e+04 -8.93349e+04 1.03785e+06 2.95072e+02 -1.64192e+02 Constr. rmsd 2.92671e-06 DD step 29591999 vol min/aver 0.350 load imb.: force 9.6% pme mesh/force 1.107 Step Time 29592000 59184.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48553e+03 2.44039e+04 1.80514e+04 1.91050e+02 3.45168e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59447e+04 -2.42917e+03 -2.58622e+05 6.37574e+02 -1.43885e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58726e+04 -8.80123e+04 1.03766e+06 2.99062e+02 -1.85985e+02 Constr. rmsd 2.93776e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29592999 vol min/aver 0.345! load imb.: force 10.8% pme mesh/force 1.091 Step Time 29593000 59186.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46162e+03 2.45846e+04 1.80136e+04 2.07219e+02 3.29327e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61945e+04 -2.10602e+03 -2.58896e+05 6.46329e+02 -1.43601e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59778e+04 -8.76230e+04 1.03778e+06 2.99626e+02 -3.06516e+02 Constr. rmsd 3.18609e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29593999 vol min/aver 0.341! load imb.: force 8.3% pme mesh/force 1.080 Step Time 29594000 59188.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61528e+03 2.43152e+04 1.79422e+04 1.95612e+02 3.33054e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61010e+04 -2.27494e+03 -2.58217e+05 6.28334e+02 -1.43364e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57538e+04 -8.76104e+04 1.03779e+06 2.98427e+02 -2.77034e+02 Constr. rmsd 3.06391e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29594999 vol min/aver 0.363! load imb.: force 12.6% pme mesh/force 1.079 Step Time 29595000 59190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45197e+03 2.46131e+04 1.79474e+04 1.91773e+02 3.43581e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62139e+04 -2.52251e+03 -2.57962e+05 6.10437e+02 -1.43020e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51784e+04 -8.78412e+04 1.03794e+06 2.95347e+02 5.96954e+01 Constr. rmsd 2.95724e-06 DD step 29595999 vol min/aver 0.357 load imb.: force 11.3% pme mesh/force 1.112 Step Time 29596000 59192.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48225e+03 2.45326e+04 1.79081e+04 1.82455e+02 3.50939e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61837e+04 -1.95256e+03 -2.58844e+05 5.85154e+02 -1.43413e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56213e+04 -8.77913e+04 1.03802e+06 2.97717e+02 2.44801e+02 Constr. rmsd 3.06000e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29596999 vol min/aver 0.355! load imb.: force 11.0% pme mesh/force 1.077 Step Time 29597000 59194.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38959e+03 2.42389e+04 1.77695e+04 1.73970e+02 3.44846e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60470e+04 -2.84541e+03 -2.58680e+05 5.76667e+02 -1.44882e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55995e+04 -8.92820e+04 1.03801e+06 2.97601e+02 -1.83723e+02 Constr. rmsd 3.07083e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29597999 vol min/aver 0.361! load imb.: force 9.5% pme mesh/force 1.079 Step Time 29598000 59196.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62678e+03 2.41744e+04 1.78550e+04 2.37461e+02 3.37817e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61830e+04 -2.02135e+03 -2.59729e+05 5.97354e+02 -1.44698e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47519e+04 -8.99461e+04 1.03804e+06 2.93063e+02 5.13449e+01 Constr. rmsd 2.89942e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29598999 vol min/aver 0.367! load imb.: force 14.5% pme mesh/force 1.092 Step Time 29599000 59198.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45013e+03 2.44548e+04 1.77179e+04 1.63395e+02 3.31085e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60228e+04 -1.41415e+03 -2.60299e+05 6.39942e+02 -1.44953e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56475e+04 -8.93060e+04 1.03815e+06 2.97857e+02 -2.69615e+02 Constr. rmsd 2.93976e-06 DD step 29599999 vol min/aver 0.370 load imb.: force 11.4% pme mesh/force 1.069 Step Time 29600000 59200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52259e+03 2.45088e+04 1.79466e+04 1.64850e+02 3.40043e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60374e+04 -2.47686e+03 -2.59459e+05 6.27549e+02 -1.44728e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53766e+04 -8.93516e+04 1.03834e+06 2.96407e+02 1.06222e-01 Constr. rmsd 2.90003e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29600999 vol min/aver 0.371! load imb.: force 12.1% pme mesh/force 1.073 Step Time 29601000 59202.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50988e+03 2.45999e+04 1.78255e+04 1.94777e+02 3.53620e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61023e+04 -2.58175e+03 -2.58627e+05 6.67652e+02 -1.43772e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59461e+04 -8.78263e+04 1.03830e+06 2.99456e+02 -4.26743e+01 Constr. rmsd 3.01033e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29601999 vol min/aver 0.370! load imb.: force 10.0% pme mesh/force 1.094 Step Time 29602000 59204.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41272e+03 2.43859e+04 1.79281e+04 1.97045e+02 3.40677e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60238e+04 -3.12290e+03 -2.57684e+05 6.25484e+02 -1.43827e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53680e+04 -8.84590e+04 1.03841e+06 2.96361e+02 5.12661e+01 Constr. rmsd 3.03656e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29602999 vol min/aver 0.360! load imb.: force 8.7% pme mesh/force 1.090 Step Time 29603000 59206.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56839e+03 2.45493e+04 1.77756e+04 1.87403e+02 3.51540e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58606e+04 -2.89072e+03 -2.57858e+05 6.12957e+02 -1.43679e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55867e+04 -8.80923e+04 1.03840e+06 2.97532e+02 7.11507e+01 Constr. rmsd 2.95372e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29603999 vol min/aver 0.381! load imb.: force 10.5% pme mesh/force 1.048 Step Time 29604000 59208.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37135e+03 2.43353e+04 1.80652e+04 1.50396e+02 3.49715e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58762e+04 -2.77346e+03 -2.58783e+05 5.95278e+02 -1.44666e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51290e+04 -8.95367e+04 1.03844e+06 2.95082e+02 -1.22737e+02 Constr. rmsd 2.95370e-06 DD step 29604999 vol min/aver 0.373 load imb.: force 10.4% pme mesh/force 1.058 Step Time 29605000 59210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52849e+03 2.40607e+04 1.78137e+04 1.65782e+02 3.41362e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58826e+04 -1.93827e+03 -2.59687e+05 6.31101e+02 -1.45129e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49761e+04 -9.01531e+04 1.03850e+06 2.94263e+02 -1.62301e+02 Constr. rmsd 3.17274e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29605999 vol min/aver 0.386! load imb.: force 10.6% pme mesh/force 1.055 Step Time 29606000 59212.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40092e+03 2.39968e+04 1.77842e+04 2.22968e+02 3.45787e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59433e+04 -2.90501e+03 -2.58939e+05 5.97884e+02 -1.45440e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51087e+04 -9.03316e+04 1.03856e+06 2.94974e+02 -1.92745e+02 Constr. rmsd 2.99806e-06 DD step 29606999 vol min/aver 0.376 load imb.: force 12.5% pme mesh/force 1.078 Step Time 29607000 59214.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55877e+03 2.40781e+04 1.80324e+04 2.04571e+02 3.50368e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57651e+04 -1.55193e+03 -2.60500e+05 6.29000e+02 -1.45280e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50928e+04 -9.01877e+04 1.03864e+06 2.94888e+02 5.55289e+02 Constr. rmsd 2.95415e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29607999 vol min/aver 0.374! load imb.: force 10.9% pme mesh/force 1.065 Step Time 29608000 59216.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42539e+03 2.39116e+04 1.79735e+04 2.01022e+02 3.53347e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56937e+04 -2.35762e+03 -2.59661e+05 6.35175e+02 -1.45645e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51405e+04 -9.05044e+04 1.03847e+06 2.95144e+02 -2.08443e+01 Constr. rmsd 3.11511e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29608999 vol min/aver 0.359! load imb.: force 9.7% pme mesh/force 1.066 Step Time 29609000 59218.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37717e+03 2.42836e+04 1.79160e+04 1.59637e+02 3.46127e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59542e+04 -2.82320e+03 -2.58879e+05 6.26001e+02 -1.44924e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56689e+04 -8.92549e+04 1.03842e+06 2.97972e+02 -1.24858e+02 Constr. rmsd 3.17141e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29609999 vol min/aver 0.352! load imb.: force 11.4% pme mesh/force 1.076 Step Time 29610000 59220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46916e+03 2.48424e+04 1.78072e+04 1.98060e+02 3.43847e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61170e+04 -1.54987e+03 -2.59401e+05 5.82055e+02 -1.43496e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60043e+04 -8.74920e+04 1.03857e+06 2.99767e+02 -7.83757e+01 Constr. rmsd 2.96405e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29610999 vol min/aver 0.359! load imb.: force 13.3% pme mesh/force 1.082 Step Time 29611000 59222.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44161e+03 2.46723e+04 1.78346e+04 1.88431e+02 3.45755e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61351e+04 -2.55609e+03 -2.58877e+05 6.14214e+02 -1.44089e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55450e+04 -8.85440e+04 1.03852e+06 2.97309e+02 -1.73799e+02 Constr. rmsd 3.08454e-06 DD step 29611999 vol min/aver 0.349 load imb.: force 12.1% pme mesh/force 1.074 Step Time 29612000 59224.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40586e+03 2.44560e+04 1.78961e+04 1.85493e+02 3.40499e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59937e+04 -1.59721e+03 -2.59509e+05 6.35754e+02 -1.44129e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51544e+04 -8.89743e+04 1.03879e+06 2.95218e+02 8.11432e+02 Constr. rmsd 2.90697e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29612999 vol min/aver 0.338! load imb.: force 9.2% pme mesh/force 1.060 Step Time 29613000 59226.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55150e+03 2.45476e+04 1.78741e+04 1.90803e+02 3.40620e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57623e+04 -3.06837e+03 -2.57706e+05 6.16882e+02 -1.43825e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58783e+04 -8.79471e+04 1.03887e+06 2.99093e+02 -4.29700e+02 Constr. rmsd 3.03733e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29613999 vol min/aver 0.330! load imb.: force 14.0% pme mesh/force 1.046 Step Time 29614000 59228.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54332e+03 2.42353e+04 1.81785e+04 2.29212e+02 3.45032e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59785e+04 -2.54363e+03 -2.58610e+05 6.37131e+02 -1.43902e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59872e+04 -8.79143e+04 1.03891e+06 2.99676e+02 6.18400e+01 Constr. rmsd 2.95782e-06 DD step 29614999 vol min/aver 0.380 load imb.: force 13.4% pme mesh/force 1.051 Step Time 29615000 59230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31838e+03 2.45970e+04 1.79776e+04 1.77874e+02 3.50454e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59283e+04 -2.14337e+03 -2.58911e+05 6.24789e+02 -1.43926e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51595e+04 -8.87662e+04 1.03898e+06 2.95245e+02 2.82649e+02 Constr. rmsd 2.98339e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29615999 vol min/aver 0.358! load imb.: force 11.9% pme mesh/force 1.099 Step Time 29616000 59232.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57711e+03 2.42904e+04 1.79699e+04 1.57176e+02 3.60204e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61560e+04 -2.12112e+03 -2.59555e+05 6.31297e+02 -1.44293e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52823e+04 -8.90102e+04 1.03899e+06 2.95903e+02 3.34462e+02 Constr. rmsd 2.95415e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29616999 vol min/aver 0.377! load imb.: force 9.0% pme mesh/force 1.060 Step Time 29617000 59234.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54238e+03 2.42129e+04 1.77610e+04 1.94622e+02 3.37642e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57375e+04 -2.39614e+03 -2.58645e+05 5.73004e+02 -1.44643e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57795e+04 -8.88636e+04 1.03902e+06 2.98564e+02 -1.69208e+02 Constr. rmsd 2.99838e-06 DD step 29617999 vol min/aver 0.381 load imb.: force 9.7% pme mesh/force 1.045 Step Time 29618000 59236.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70005e+03 2.46040e+04 1.78053e+04 1.85931e+02 3.40606e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58094e+04 -2.38539e+03 -2.59175e+05 6.35687e+02 -1.44414e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56108e+04 -8.88027e+04 1.03917e+06 2.97661e+02 -1.46579e+02 Constr. rmsd 3.03072e-06 DD step 29618999 vol min/aver 0.385 load imb.: force 12.1% pme mesh/force 1.078 Step Time 29619000 59238.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33392e+03 2.42103e+04 1.78667e+04 1.89355e+02 3.48718e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61215e+04 -2.41861e+03 -2.59431e+05 5.92348e+02 -1.45048e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47706e+04 -9.02772e+04 1.03924e+06 2.93164e+02 -4.22974e+01 Constr. rmsd 2.92447e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29619999 vol min/aver 0.380! load imb.: force 9.6% pme mesh/force 1.066 Step Time 29620000 59240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46505e+03 2.40520e+04 1.79930e+04 1.82874e+02 3.51921e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59933e+04 -1.78291e+03 -2.60364e+05 6.32888e+02 -1.45309e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54517e+04 -8.98573e+04 1.03919e+06 2.96809e+02 4.97910e+01 Constr. rmsd 3.24200e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29620999 vol min/aver 0.378! load imb.: force 7.9% pme mesh/force 1.082 Step Time 29621000 59242.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51159e+03 2.44122e+04 1.79719e+04 1.62339e+02 3.52756e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57561e+04 -1.76129e+03 -2.59542e+05 5.99101e+02 -1.44363e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56073e+04 -8.87553e+04 1.03910e+06 2.97642e+02 2.13413e+01 Constr. rmsd 2.96466e-06 DD step 29621999 vol min/aver 0.370 load imb.: force 8.1% pme mesh/force 1.103 Step Time 29622000 59244.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50660e+03 2.46367e+04 1.79972e+04 2.17743e+02 3.37991e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59248e+04 -2.02947e+03 -2.59417e+05 6.72840e+02 -1.44110e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51959e+04 -8.89144e+04 1.03912e+06 2.95440e+02 -5.08184e+02 Constr. rmsd 2.85995e-06 DD step 29622999 vol min/aver 0.373 load imb.: force 8.7% pme mesh/force 1.089 Step Time 29623000 59246.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38537e+03 2.42969e+04 1.80363e+04 1.97087e+02 3.48041e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59246e+04 -3.06879e+03 -2.58208e+05 6.05081e+02 -1.44351e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59556e+04 -8.83950e+04 1.03908e+06 2.99507e+02 6.20145e+01 Constr. rmsd 3.11740e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29623999 vol min/aver 0.369! load imb.: force 10.0% pme mesh/force 1.081 Step Time 29624000 59248.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41171e+03 2.42151e+04 1.77491e+04 1.58979e+02 3.37626e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60633e+04 -2.04130e+03 -2.59621e+05 6.30382e+02 -1.45058e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52446e+04 -8.98132e+04 1.03923e+06 2.95701e+02 -2.17070e+02 Constr. rmsd 3.03888e-06 DD step 29624999 vol min/aver 0.361 load imb.: force 14.8% pme mesh/force 1.052 Step Time 29625000 59250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43600e+03 2.43159e+04 1.79094e+04 2.10877e+02 3.42792e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61439e+04 -1.76386e+03 -2.60293e+05 6.20580e+02 -1.44992e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51946e+04 -8.97978e+04 1.03925e+06 2.95433e+02 3.78858e+02 Constr. rmsd 2.96084e-06 DD step 29625999 vol min/aver 0.361 load imb.: force 12.1% pme mesh/force 1.052 Step Time 29626000 59252.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38188e+03 2.43416e+04 1.81142e+04 1.76898e+02 3.52950e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58785e+04 -2.03380e+03 -2.59100e+05 6.19131e+02 -1.44092e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47619e+04 -8.93299e+04 1.03919e+06 2.93117e+02 2.20481e+02 Constr. rmsd 2.95291e-06 DD step 29626999 vol min/aver 0.353 load imb.: force 9.6% pme mesh/force 1.086 Step Time 29627000 59254.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45895e+03 2.43033e+04 1.79222e+04 1.70509e+02 3.42298e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60204e+04 -2.15072e+03 -2.59498e+05 5.96367e+02 -1.44754e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47904e+04 -8.99632e+04 1.03931e+06 2.93270e+02 -5.41697e+01 Constr. rmsd 2.95001e-06 DD step 29627999 vol min/aver 0.360 load imb.: force 9.8% pme mesh/force 1.102 Step Time 29628000 59256.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37460e+03 2.47695e+04 1.80279e+04 1.80598e+02 3.38578e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57616e+04 -2.77873e+03 -2.58630e+05 6.08450e+02 -1.44300e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48599e+04 -8.94400e+04 1.03945e+06 2.93642e+02 -2.78997e+02 Constr. rmsd 2.88547e-06 DD step 29628999 vol min/aver 0.353 load imb.: force 9.8% pme mesh/force 1.060 Step Time 29629000 59258.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36525e+03 2.43166e+04 1.79224e+04 2.05875e+02 3.45918e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59630e+04 -2.02206e+03 -2.59965e+05 6.35199e+02 -1.45120e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51176e+04 -9.00022e+04 1.03952e+06 2.95021e+02 3.87043e+02 Constr. rmsd 2.86217e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29629999 vol min/aver 0.351! load imb.: force 10.7% pme mesh/force 1.069 Step Time 29630000 59260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46325e+03 2.43666e+04 1.81033e+04 2.03485e+02 3.45958e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59572e+04 -2.53381e+03 -2.59263e+05 6.31849e+02 -1.44612e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52432e+04 -8.93686e+04 1.03934e+06 2.95693e+02 -5.44961e+01 Constr. rmsd 3.08467e-06 DD step 29630999 vol min/aver 0.350 load imb.: force 11.8% pme mesh/force 1.102 Step Time 29631000 59262.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53875e+03 2.45233e+04 1.78939e+04 1.96975e+02 3.36002e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56078e+04 -2.80473e+03 -2.58064e+05 5.91939e+02 -1.44156e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52659e+04 -8.88904e+04 1.03945e+06 2.95815e+02 -1.14942e+01 Constr. rmsd 3.02108e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29631999 vol min/aver 0.343! load imb.: force 9.9% pme mesh/force 1.092 Step Time 29632000 59264.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56463e+03 2.45748e+04 1.80752e+04 1.69929e+02 3.39591e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60721e+04 -1.97183e+03 -2.59551e+05 5.70778e+02 -1.44099e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57794e+04 -8.83197e+04 1.03951e+06 2.98563e+02 -3.34285e+02 Constr. rmsd 2.91893e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29632999 vol min/aver 0.305! load imb.: force 9.5% pme mesh/force 1.097 Step Time 29633000 59266.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53673e+03 2.42309e+04 1.79636e+04 1.51820e+02 3.44475e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60860e+04 -1.82461e+03 -2.59372e+05 6.53871e+02 -1.44128e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55006e+04 -8.86278e+04 1.03953e+06 2.97071e+02 1.67058e+02 Constr. rmsd 2.99426e-06 DD step 29633999 vol min/aver 0.331 load imb.: force 14.8% pme mesh/force 1.073 Step Time 29634000 59268.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37533e+03 2.44968e+04 1.80688e+04 2.01963e+02 3.37303e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57394e+04 -1.99972e+03 -2.58501e+05 6.11880e+02 -1.43633e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52947e+04 -8.83387e+04 1.03956e+06 2.95969e+02 2.37587e+02 Constr. rmsd 3.07509e-06 DD step 29634999 vol min/aver 0.360 load imb.: force 10.3% pme mesh/force 1.095 Step Time 29635000 59270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54072e+03 2.43929e+04 1.79933e+04 2.13951e+02 3.41956e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58506e+04 -2.75065e+03 -2.58055e+05 6.66139e+02 -1.43729e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55526e+04 -8.81760e+04 1.03962e+06 2.97349e+02 -3.86946e+01 Constr. rmsd 3.06945e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29635999 vol min/aver 0.381! load imb.: force 9.8% pme mesh/force 1.054 Step Time 29636000 59272.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46857e+03 2.42969e+04 1.79593e+04 1.71271e+02 3.51061e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57342e+04 -2.55656e+03 -2.58122e+05 6.08398e+02 -1.43929e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59612e+04 -8.79680e+04 1.03965e+06 2.99536e+02 -7.64547e+01 Constr. rmsd 3.10114e-06 DD step 29636999 vol min/aver 0.375 load imb.: force 12.4% pme mesh/force 1.097 Step Time 29637000 59274.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50698e+03 2.48634e+04 1.78886e+04 1.71255e+02 3.35077e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56214e+04 -2.59533e+03 -2.58135e+05 6.21386e+02 -1.43707e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61897e+04 -8.75170e+04 1.03977e+06 3.00760e+02 4.46442e+01 Constr. rmsd 3.03181e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29637999 vol min/aver 0.364! load imb.: force 12.3% pme mesh/force 1.085 Step Time 29638000 59276.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55631e+03 2.45778e+04 1.78063e+04 1.83095e+02 3.50509e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58702e+04 -2.87484e+03 -2.58094e+05 6.22831e+02 -1.43847e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50721e+04 -8.87749e+04 1.03987e+06 2.94777e+02 -1.64770e+02 Constr. rmsd 2.92514e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29638999 vol min/aver 0.374! load imb.: force 10.4% pme mesh/force 1.051 Step Time 29639000 59278.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59237e+03 2.40150e+04 1.77811e+04 2.07875e+02 3.38999e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59580e+04 -2.31611e+03 -2.59033e+05 6.48262e+02 -1.44756e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59424e+04 -8.88140e+04 1.03984e+06 2.99436e+02 1.81847e+02 Constr. rmsd 3.05922e-06 DD step 29639999 vol min/aver 0.376 load imb.: force 12.3% pme mesh/force 1.079 Step Time 29640000 59280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55597e+03 2.41146e+04 1.79486e+04 1.85644e+02 3.44229e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58215e+04 -1.92818e+03 -2.59237e+05 6.17969e+02 -1.44479e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53111e+04 -8.91678e+04 1.03987e+06 2.96057e+02 5.08134e+02 Constr. rmsd 3.00650e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29640999 vol min/aver 0.396! load imb.: force 9.1% pme mesh/force 1.081 Step Time 29641000 59282.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57493e+03 2.45593e+04 1.80961e+04 1.79897e+02 3.47211e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59423e+04 -1.93134e+03 -2.58967e+05 6.55209e+02 -1.43418e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62201e+04 -8.71984e+04 1.03996e+06 3.00922e+02 4.69838e+02 Constr. rmsd 2.94042e-06 DD step 29641999 vol min/aver 0.371 load imb.: force 11.2% pme mesh/force 1.059 Step Time 29642000 59284.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57307e+03 2.45253e+04 1.81343e+04 2.09288e+02 3.35790e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58161e+04 -1.96222e+03 -2.59342e+05 5.90728e+02 -1.44098e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57219e+04 -8.83761e+04 1.03982e+06 2.98255e+02 -3.51943e+02 Constr. rmsd 2.81195e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29642999 vol min/aver 0.369! load imb.: force 10.3% pme mesh/force 1.095 Step Time 29643000 59286.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41346e+03 2.41044e+04 1.80598e+04 1.59728e+02 3.51682e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59794e+04 -1.26228e+03 -2.60031e+05 6.39300e+02 -1.44420e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54668e+04 -8.89536e+04 1.03984e+06 2.96890e+02 1.76883e+02 Constr. rmsd 2.97229e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29643999 vol min/aver 0.363! load imb.: force 10.3% pme mesh/force 1.083 Step Time 29644000 59288.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30143e+03 2.41925e+04 1.78565e+04 1.73410e+02 3.42057e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60167e+04 -1.36171e+03 -2.60154e+05 6.09339e+02 -1.44945e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50757e+04 -8.98693e+04 1.03983e+06 2.94797e+02 2.11689e+02 Constr. rmsd 2.95174e-06 DD step 29644999 vol min/aver 0.329 load imb.: force 12.8% pme mesh/force 1.039 Step Time 29645000 59290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66024e+03 2.46392e+04 1.80281e+04 2.04967e+02 3.50205e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61041e+04 -2.03207e+03 -2.58854e+05 5.97609e+02 -1.43150e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55569e+04 -8.75932e+04 1.03984e+06 2.97373e+02 1.41506e+02 Constr. rmsd 3.05110e-06 DD step 29645999 vol min/aver 0.385 load imb.: force 13.4% pme mesh/force 1.089 Step Time 29646000 59292.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34961e+03 2.41257e+04 1.81307e+04 1.58393e+02 3.53199e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58794e+04 -2.29083e+03 -2.58273e+05 6.79323e+02 -1.43709e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53059e+04 -8.84032e+04 1.03989e+06 2.96029e+02 2.42268e+02 Constr. rmsd 3.04246e-06 DD step 29646999 vol min/aver 0.369 load imb.: force 13.2% pme mesh/force 1.095 Step Time 29647000 59294.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36071e+03 2.46217e+04 1.80018e+04 1.68578e+02 3.39555e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61263e+04 -2.52369e+03 -2.58502e+05 6.13691e+02 -1.43737e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50253e+04 -8.87115e+04 1.04004e+06 2.94527e+02 7.56954e+00 Constr. rmsd 3.07251e-06 DD step 29647999 vol min/aver 0.374 load imb.: force 9.0% pme mesh/force 1.085 Step Time 29648000 59296.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49236e+03 2.40105e+04 1.79953e+04 2.04620e+02 3.47343e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60730e+04 -1.38034e+03 -2.60209e+05 5.84927e+02 -1.44755e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55270e+04 -8.92281e+04 1.04012e+06 2.97213e+02 1.80298e+02 Constr. rmsd 3.12452e-06 DD step 29648999 vol min/aver 0.369 load imb.: force 11.1% pme mesh/force 1.043 Step Time 29649000 59298.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50214e+03 2.40943e+04 1.78242e+04 1.92508e+02 3.51697e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60595e+04 -2.20429e+03 -2.58910e+05 5.83849e+02 -1.44341e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48372e+04 -8.95037e+04 1.04007e+06 2.93520e+02 2.90919e+02 Constr. rmsd 2.98574e-06 DD step 29649999 vol min/aver 0.349 load imb.: force 10.9% pme mesh/force 1.055 Step Time 29650000 59300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50576e+03 2.40182e+04 1.78307e+04 1.94690e+02 3.46347e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61768e+04 -2.03349e+03 -2.59968e+05 6.11651e+02 -1.45200e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54550e+04 -8.97449e+04 1.04013e+06 2.96827e+02 -8.63965e+01 Constr. rmsd 2.98443e-06 DD step 29650999 vol min/aver 0.360 load imb.: force 14.7% pme mesh/force 1.063 Step Time 29651000 59302.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47138e+03 2.43806e+04 1.81011e+04 1.84643e+02 3.38642e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59846e+04 -1.79372e+03 -2.59489e+05 6.06580e+02 -1.44168e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62198e+04 -8.79480e+04 1.04031e+06 3.00921e+02 2.00879e+02 Constr. rmsd 3.08267e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29651999 vol min/aver 0.348! load imb.: force 8.8% pme mesh/force 1.096 Step Time 29652000 59304.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45378e+03 2.42416e+04 1.79147e+04 2.15587e+02 3.42096e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61953e+04 -2.66410e+03 -2.59341e+05 6.14021e+02 -1.44949e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49326e+04 -9.00168e+04 1.04030e+06 2.94031e+02 2.52023e+02 Constr. rmsd 3.17779e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29652999 vol min/aver 0.364! load imb.: force 9.2% pme mesh/force 1.083 Step Time 29653000 59306.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39662e+03 2.41735e+04 1.78314e+04 1.88507e+02 3.35455e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61791e+04 -2.88193e+03 -2.59108e+05 6.16414e+02 -1.45250e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58690e+04 -8.93807e+04 1.04045e+06 2.99043e+02 3.56872e+00 Constr. rmsd 3.04969e-06 DD step 29653999 vol min/aver 0.344 load imb.: force 13.3% pme mesh/force 1.032 Step Time 29654000 59308.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44130e+03 2.45401e+04 1.78697e+04 1.69803e+02 3.40002e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63287e+04 -3.06882e+03 -2.58594e+05 6.02474e+02 -1.44311e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47730e+04 -8.95381e+04 1.04053e+06 2.93177e+02 4.78273e+01 Constr. rmsd 2.98837e-06 DD step 29654999 vol min/aver 0.317 load imb.: force 9.9% pme mesh/force 1.048 Step Time 29655000 59310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49969e+03 2.47310e+04 1.79362e+04 2.06271e+02 3.49467e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59991e+04 -1.90866e+03 -2.59501e+05 6.17764e+02 -1.43925e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51904e+04 -8.87346e+04 1.04065e+06 2.95411e+02 1.53174e+02 Constr. rmsd 3.10189e-06 DD step 29655999 vol min/aver 0.333 load imb.: force 10.3% pme mesh/force 1.055 Step Time 29656000 59312.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51326e+03 2.43237e+04 1.81032e+04 1.56180e+02 3.48674e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61589e+04 -2.75406e+03 -2.59198e+05 5.86456e+02 -1.44623e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60277e+04 -8.85956e+04 1.04068e+06 2.99892e+02 3.18773e+02 Constr. rmsd 3.31911e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29656999 vol min/aver 0.325! load imb.: force 17.5% pme mesh/force 1.073 Step Time 29657000 59314.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52413e+03 2.47100e+04 1.79852e+04 1.85501e+02 3.40346e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60428e+04 -2.46380e+03 -2.59055e+05 6.30443e+02 -1.44038e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55866e+04 -8.84510e+04 1.04077e+06 2.97531e+02 4.02907e+02 Constr. rmsd 2.90607e-06 DD step 29657999 vol min/aver 0.311 load imb.: force 11.1% pme mesh/force 1.093 Step Time 29658000 59316.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62104e+03 2.41559e+04 1.79056e+04 1.95803e+02 3.48252e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63372e+04 -1.59148e+03 -2.59923e+05 6.36801e+02 -1.44179e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50249e+04 -8.91543e+04 1.04053e+06 2.94525e+02 5.01994e+02 Constr. rmsd 2.98982e-06 DD step 29658999 vol min/aver 0.300 load imb.: force 12.9% pme mesh/force 1.067 Step Time 29659000 59318.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43099e+03 2.45554e+04 1.79537e+04 1.74841e+02 3.37330e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60825e+04 -2.13216e+03 -2.58858e+05 6.02318e+02 -1.43817e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58841e+04 -8.79326e+04 1.04042e+06 2.99124e+02 4.75775e+01 Constr. rmsd 3.05602e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29659999 vol min/aver 0.300! load imb.: force 10.2% pme mesh/force 1.101 Step Time 29660000 59320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46926e+03 2.47414e+04 1.78522e+04 1.94823e+02 3.43979e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61283e+04 -2.10010e+03 -2.58863e+05 5.75131e+02 -1.43562e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63195e+04 -8.72425e+04 1.04047e+06 3.01454e+02 5.73645e+02 Constr. rmsd 3.06950e-06 DD step 29660999 vol min/aver 0.319 load imb.: force 8.3% pme mesh/force 1.068 Step Time 29661000 59322.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57010e+03 2.46334e+04 1.76866e+04 2.26065e+02 3.36908e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61048e+04 -2.24478e+03 -2.58455e+05 6.48421e+02 -1.43461e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61775e+04 -8.72836e+04 1.04058e+06 3.00694e+02 -1.66594e+02 Constr. rmsd 3.08799e-06 DD step 29661999 vol min/aver 0.318 load imb.: force 9.0% pme mesh/force 1.095 Step Time 29662000 59324.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35104e+03 2.43504e+04 1.80387e+04 1.69101e+02 3.45896e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63187e+04 -3.05273e+03 -2.58182e+05 6.58508e+02 -1.43889e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57151e+04 -8.81741e+04 1.04064e+06 2.98219e+02 -1.72897e+02 Constr. rmsd 3.09791e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29662999 vol min/aver 0.326! load imb.: force 8.3% pme mesh/force 1.073 Step Time 29663000 59326.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49103e+03 2.44331e+04 1.79109e+04 1.66822e+02 3.36758e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62110e+04 -2.90463e+03 -2.58903e+05 6.07853e+02 -1.44620e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52138e+04 -8.94060e+04 1.04082e+06 2.95536e+02 -3.66741e+02 Constr. rmsd 2.98685e-06 DD step 29663999 vol min/aver 0.323 load imb.: force 10.1% pme mesh/force 1.122 Step Time 29664000 59328.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39296e+03 2.43369e+04 1.79866e+04 1.76697e+02 3.37085e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62715e+04 -2.12582e+03 -2.59174e+05 6.14931e+02 -1.44150e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52434e+04 -8.89063e+04 1.04062e+06 2.95695e+02 1.30646e+02 Constr. rmsd 2.95887e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29664999 vol min/aver 0.327! load imb.: force 9.6% pme mesh/force 1.077 Step Time 29665000 59330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47623e+03 2.43448e+04 1.78169e+04 2.29193e+02 3.44874e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61196e+04 -2.23512e+03 -2.59081e+05 5.93203e+02 -1.44287e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48955e+04 -8.93916e+04 1.04075e+06 2.93832e+02 2.93631e+02 Constr. rmsd 2.95867e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29665999 vol min/aver 0.321! load imb.: force 8.4% pme mesh/force 1.117 Step Time 29666000 59332.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40012e+03 2.45347e+04 1.79199e+04 1.99974e+02 3.42051e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62433e+04 -2.42642e+03 -2.59215e+05 6.40298e+02 -1.44283e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52092e+04 -8.90739e+04 1.04073e+06 2.95511e+02 1.19823e+02 Constr. rmsd 2.96171e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29666999 vol min/aver 0.300! load imb.: force 16.6% pme mesh/force 1.086 Step Time 29667000 59334.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37467e+03 2.40957e+04 1.80211e+04 1.96688e+02 3.37453e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64503e+04 -3.29820e+03 -2.58530e+05 6.31268e+02 -1.44684e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50934e+04 -8.95905e+04 1.04088e+06 2.94892e+02 -5.22437e+01 Constr. rmsd 2.84498e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29667999 vol min/aver 0.289! load imb.: force 10.0% pme mesh/force 1.093 Step Time 29668000 59336.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26379e+03 2.40605e+04 1.79343e+04 2.16099e+02 3.48809e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63701e+04 -2.36542e+03 -2.60348e+05 6.19208e+02 -1.45762e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45765e+04 -9.11852e+04 1.04100e+06 2.92125e+02 2.29373e+02 Constr. rmsd 2.81419e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29668999 vol min/aver 0.279! load imb.: force 9.9% pme mesh/force 1.088 Step Time 29669000 59338.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39994e+03 2.38181e+04 1.76655e+04 1.57791e+02 3.35290e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63270e+04 -2.46291e+03 -2.59816e+05 6.08957e+02 -1.45948e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48939e+04 -9.10544e+04 1.04099e+06 2.93824e+02 -4.52196e+02 Constr. rmsd 2.90276e-06 DD step 29669999 vol min/aver 0.282 load imb.: force 8.1% pme mesh/force 1.082 Step Time 29670000 59340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37726e+03 2.40863e+04 1.78965e+04 1.61967e+02 3.43622e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64539e+04 -1.78826e+03 -2.60041e+05 5.62803e+02 -1.44854e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53025e+04 -8.95515e+04 1.04103e+06 2.96011e+02 -3.74647e+02 Constr. rmsd 3.10088e-06 DD step 29670999 vol min/aver 0.320 load imb.: force 7.9% pme mesh/force 1.096 Step Time 29671000 59342.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36927e+03 2.37659e+04 1.80438e+04 1.86053e+02 3.46550e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62969e+04 -2.06669e+03 -2.59764e+05 5.60985e+02 -1.45142e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45015e+04 -9.06405e+04 1.04108e+06 2.91724e+02 5.09230e+01 Constr. rmsd 3.12182e-06 DD step 29671999 vol min/aver 0.331 load imb.: force 10.7% pme mesh/force 1.059 Step Time 29672000 59344.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52527e+03 2.47160e+04 1.80275e+04 2.02536e+02 3.40975e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60969e+04 -2.18499e+03 -2.58762e+05 6.43258e+02 -1.43325e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53326e+04 -8.79928e+04 1.04109e+06 2.96172e+02 8.14596e+00 Constr. rmsd 2.93037e-06 DD step 29672999 vol min/aver 0.320 load imb.: force 8.3% pme mesh/force 1.079 Step Time 29673000 59346.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49952e+03 2.43342e+04 1.80343e+04 1.99179e+02 3.51724e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62677e+04 -2.40466e+03 -2.58986e+05 6.57699e+02 -1.43881e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60936e+04 -8.77872e+04 1.04127e+06 3.00245e+02 5.07108e+02 Constr. rmsd 3.15317e-06 DD step 29673999 vol min/aver 0.313 load imb.: force 12.4% pme mesh/force 1.090 Step Time 29674000 59348.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45391e+03 2.51623e+04 1.78243e+04 1.58528e+02 3.48497e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60319e+04 -2.12358e+03 -2.58610e+05 6.42298e+02 -1.42976e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47519e+04 -8.82241e+04 1.04121e+06 2.93063e+02 1.54880e+02 Constr. rmsd 2.91720e-06 DD step 29674999 vol min/aver 0.334 load imb.: force 10.5% pme mesh/force 1.111 Step Time 29675000 59350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42308e+03 2.45158e+04 1.78404e+04 1.88676e+02 3.45405e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61162e+04 -2.36935e+03 -2.58298e+05 6.47258e+02 -1.43481e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57330e+04 -8.77484e+04 1.04109e+06 2.98315e+02 -3.19361e+01 Constr. rmsd 2.97999e-06 DD step 29675999 vol min/aver 0.319 load imb.: force 8.6% pme mesh/force 1.107 Step Time 29676000 59352.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59896e+03 2.41121e+04 1.78911e+04 2.21124e+02 3.40519e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62382e+04 -1.57763e+03 -2.59782e+05 5.93544e+02 -1.44300e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52461e+04 -8.90537e+04 1.04114e+06 2.95709e+02 -1.52568e+02 Constr. rmsd 3.00352e-06 DD step 29676999 vol min/aver 0.322 load imb.: force 11.7% pme mesh/force 1.101 Step Time 29677000 59354.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48014e+03 2.38988e+04 1.78612e+04 1.88240e+02 3.51400e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63699e+04 -2.43135e+03 -2.59017e+05 5.97909e+02 -1.44538e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46041e+04 -8.99341e+04 1.04115e+06 2.92272e+02 4.92191e+01 Constr. rmsd 2.89084e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29677999 vol min/aver 0.296! load imb.: force 9.1% pme mesh/force 1.139 Step Time 29678000 59356.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45195e+03 2.43012e+04 1.77471e+04 1.84606e+02 3.44669e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60863e+04 -2.30467e+03 -2.59535e+05 6.28051e+02 -1.44994e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59362e+04 -8.90579e+04 1.04119e+06 2.99403e+02 2.48456e+01 Constr. rmsd 2.98350e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29678999 vol min/aver 0.322! load imb.: force 18.0% pme mesh/force 1.040 Step Time 29679000 59358.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33806e+03 2.47134e+04 1.78984e+04 1.85766e+02 3.40373e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64464e+04 -2.43891e+03 -2.58976e+05 6.12920e+02 -1.43816e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54132e+04 -8.84030e+04 1.04126e+06 2.96603e+02 -9.57425e+01 Constr. rmsd 2.96191e-06 DD step 29679999 vol min/aver 0.330 load imb.: force 10.5% pme mesh/force 1.111 Step Time 29680000 59360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39200e+03 2.39978e+04 1.78627e+04 1.89001e+02 3.40415e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62277e+04 -1.26829e+03 -2.61121e+05 6.06313e+02 -1.45710e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46582e+04 -9.10518e+04 1.04138e+06 2.92562e+02 -1.89362e+02 Constr. rmsd 2.93638e-06 DD step 29680999 vol min/aver 0.345 load imb.: force 9.5% pme mesh/force 1.094 Step Time 29681000 59362.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42447e+03 2.42723e+04 1.77985e+04 1.60968e+02 3.34291e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63036e+04 -1.88334e+03 -2.60602e+05 5.82379e+02 -1.45600e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42172e+04 -9.13826e+04 1.04142e+06 2.90201e+02 -2.39089e+02 Constr. rmsd 2.82144e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29681999 vol min/aver 0.353! load imb.: force 12.0% pme mesh/force 1.091 Step Time 29682000 59364.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37969e+03 2.44761e+04 1.78455e+04 1.69283e+02 3.43015e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62941e+04 -2.06477e+03 -2.59252e+05 5.82763e+02 -1.44139e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45974e+04 -8.95413e+04 1.04143e+06 2.92237e+02 -5.32174e+02 Constr. rmsd 2.93573e-06 DD step 29682999 vol min/aver 0.333 load imb.: force 8.0% pme mesh/force 1.119 Step Time 29683000 59366.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38793e+03 2.49580e+04 1.79086e+04 1.95447e+02 3.34777e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63077e+04 -1.90997e+03 -2.59052e+05 6.46130e+02 -1.43211e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53824e+04 -8.78282e+04 1.04139e+06 2.96439e+02 1.38301e+02 Constr. rmsd 3.11223e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29683999 vol min/aver 0.331! load imb.: force 9.7% pme mesh/force 1.124 Step Time 29684000 59368.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40582e+03 2.36985e+04 1.77960e+04 1.99261e+02 3.55673e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65279e+04 -2.20319e+03 -2.59596e+05 6.55610e+02 -1.44959e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54411e+04 -8.95179e+04 1.04137e+06 2.96753e+02 -4.06637e+01 Constr. rmsd 2.99891e-06 DD step 29684999 vol min/aver 0.313 load imb.: force 9.6% pme mesh/force 1.111 Step Time 29685000 59370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56155e+03 2.40090e+04 1.79625e+04 1.68124e+02 3.50039e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62960e+04 -2.75896e+03 -2.58518e+05 6.12411e+02 -1.44167e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49806e+04 -8.91860e+04 1.04143e+06 2.94288e+02 -6.30522e+02 Constr. rmsd 2.97384e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29685999 vol min/aver 0.290! load imb.: force 10.3% pme mesh/force 1.113 Step Time 29686000 59372.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41509e+03 2.42974e+04 1.78538e+04 1.56901e+02 3.37859e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60884e+04 -2.02854e+03 -2.59543e+05 6.29268e+02 -1.44752e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51699e+04 -8.95818e+04 1.04146e+06 2.95301e+02 -4.40918e+02 Constr. rmsd 2.98976e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29686999 vol min/aver 0.307! load imb.: force 10.1% pme mesh/force 1.120 Step Time 29687000 59374.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36415e+03 2.43912e+04 1.79040e+04 1.64001e+02 3.49339e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63168e+04 -2.10545e+03 -2.59514e+05 6.10465e+02 -1.44376e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53171e+04 -8.90585e+04 1.04157e+06 2.96089e+02 -6.53199e+01 Constr. rmsd 2.88280e-06 DD step 29687999 vol min/aver 0.306 load imb.: force 13.7% pme mesh/force 1.100 Step Time 29688000 59376.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60250e+03 2.39937e+04 1.79892e+04 2.07547e+02 3.43575e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60697e+04 -1.98294e+03 -2.59575e+05 6.13755e+02 -1.44646e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47202e+04 -8.99253e+04 1.04166e+06 2.92894e+02 2.68920e+02 Constr. rmsd 2.93730e-06 DD step 29688999 vol min/aver 0.317 load imb.: force 9.9% pme mesh/force 1.097 Step Time 29689000 59378.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51921e+03 2.37397e+04 1.78674e+04 2.11821e+02 3.58933e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61777e+04 -1.84176e+03 -2.60175e+05 6.12897e+02 -1.45298e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48210e+04 -9.04775e+04 1.04175e+06 2.93433e+02 2.66623e+02 Constr. rmsd 2.93600e-06 DD step 29689999 vol min/aver 0.332 load imb.: force 9.3% pme mesh/force 1.141 Step Time 29690000 59380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47719e+03 2.46389e+04 1.79053e+04 1.60487e+02 3.43343e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60775e+04 -2.18520e+03 -2.59868e+05 6.12838e+02 -1.44747e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50912e+04 -8.96561e+04 1.04191e+06 2.94880e+02 1.41541e+02 Constr. rmsd 3.02822e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29690999 vol min/aver 0.350! load imb.: force 12.3% pme mesh/force 1.112 Step Time 29691000 59382.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48755e+03 2.42855e+04 1.78254e+04 2.46960e+02 3.43075e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60208e+04 -1.99133e+03 -2.59986e+05 5.99754e+02 -1.45080e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43966e+04 -9.06839e+04 1.04187e+06 2.91162e+02 1.79996e+02 Constr. rmsd 2.86717e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29691999 vol min/aver 0.363! load imb.: force 8.5% pme mesh/force 1.126 Step Time 29692000 59384.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60567e+03 2.39424e+04 1.80063e+04 2.22776e+02 3.41803e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60511e+04 -2.43314e+03 -2.59536e+05 6.02493e+02 -1.45120e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51393e+04 -8.99808e+04 1.04187e+06 2.95137e+02 1.10178e+02 Constr. rmsd 2.99646e-06 DD step 29692999 vol min/aver 0.339 load imb.: force 11.0% pme mesh/force 1.096 Step Time 29693000 59386.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49359e+03 2.42810e+04 1.78797e+04 1.84595e+02 3.61052e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63871e+04 -1.78939e+03 -2.59721e+05 6.79484e+02 -1.43994e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48860e+04 -8.91085e+04 1.04184e+06 2.93781e+02 8.48027e+02 Constr. rmsd 2.87892e-06 DD step 29693999 vol min/aver 0.339 load imb.: force 11.6% pme mesh/force 1.094 Step Time 29694000 59388.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57037e+03 2.44441e+04 1.79482e+04 2.09762e+02 3.44145e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61968e+04 -2.66697e+03 -2.58765e+05 6.25273e+02 -1.43996e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49755e+04 -8.90201e+04 1.04192e+06 2.94261e+02 -3.60705e+02 Constr. rmsd 2.98531e-06 DD step 29694999 vol min/aver 0.342 load imb.: force 9.9% pme mesh/force 1.095 Step Time 29695000 59390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44644e+03 2.40362e+04 1.78891e+04 1.83547e+02 3.41010e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60312e+04 -2.74194e+03 -2.59141e+05 6.74234e+02 -1.45212e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44590e+04 -9.07530e+04 1.04190e+06 2.91496e+02 1.65363e+02 Constr. rmsd 3.04823e-06 DD step 29695999 vol min/aver 0.322 load imb.: force 10.5% pme mesh/force 1.127 Step Time 29696000 59392.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50311e+03 2.38292e+04 1.78782e+04 1.83340e+02 3.37579e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63719e+04 -2.76697e+03 -2.59544e+05 6.08276e+02 -1.45561e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44748e+04 -9.10859e+04 1.04190e+06 2.91581e+02 -5.09490e+01 Constr. rmsd 2.94792e-06 DD step 29696999 vol min/aver 0.327 load imb.: force 9.8% pme mesh/force 1.085 Step Time 29697000 59394.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26782e+03 2.39477e+04 1.77327e+04 1.74551e+02 3.44730e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63683e+04 -1.79723e+03 -2.60514e+05 6.26252e+02 -1.45746e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45178e+04 -9.12283e+04 1.04193e+06 2.91811e+02 1.57310e+01 Constr. rmsd 2.93540e-06 DD step 29697999 vol min/aver 0.326 load imb.: force 12.0% pme mesh/force 1.081 Step Time 29698000 59396.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34790e+03 2.46849e+04 1.79875e+04 1.41470e+02 3.37446e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61717e+04 -1.78269e+03 -2.59535e+05 6.45390e+02 -1.43964e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50469e+04 -8.89173e+04 1.04196e+06 2.94642e+02 1.08123e+02 Constr. rmsd 3.04699e-06 DD step 29698999 vol min/aver 0.325 load imb.: force 11.5% pme mesh/force 1.081 Step Time 29699000 59398.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62430e+03 2.43287e+04 1.78998e+04 1.73711e+02 3.35403e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62436e+04 -2.24022e+03 -2.58891e+05 6.28566e+02 -1.43879e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56438e+04 -8.82349e+04 1.04188e+06 2.97837e+02 -1.70373e+02 Constr. rmsd 3.07125e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29699999 vol min/aver 0.348! load imb.: force 13.4% pme mesh/force 1.100 Step Time 29700000 59400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59177e+03 2.42351e+04 1.81323e+04 1.92993e+02 3.44887e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63373e+04 -2.33288e+03 -2.58711e+05 6.52372e+02 -1.43453e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52321e+04 -8.82214e+04 1.04186e+06 2.95634e+02 -2.74924e+02 Constr. rmsd 2.96755e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29700999 vol min/aver 0.384! load imb.: force 11.0% pme mesh/force 1.084 Step Time 29701000 59402.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66062e+03 2.44091e+04 1.80424e+04 1.53854e+02 3.41713e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63108e+04 -2.44782e+03 -2.58895e+05 6.11264e+02 -1.43738e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58888e+04 -8.78487e+04 1.04202e+06 2.99149e+02 1.44240e+02 Constr. rmsd 3.17758e-06 DD step 29701999 vol min/aver 0.366 load imb.: force 8.2% pme mesh/force 1.116 Step Time 29702000 59404.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46885e+03 2.41591e+04 1.79165e+04 1.98865e+02 3.53579e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65270e+04 -2.16305e+03 -2.59472e+05 5.85784e+02 -1.44243e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55761e+04 -8.86672e+04 1.04206e+06 2.97475e+02 5.14421e+01 Constr. rmsd 3.13001e-06 DD step 29702999 vol min/aver 0.347 load imb.: force 9.4% pme mesh/force 1.075 Step Time 29703000 59406.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60726e+03 2.42520e+04 1.78349e+04 1.87343e+02 3.41089e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59406e+04 -2.08091e+03 -2.59044e+05 6.29328e+02 -1.44263e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50896e+04 -8.91730e+04 1.04217e+06 2.94871e+02 -1.67078e+02 Constr. rmsd 3.09631e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29703999 vol min/aver 0.361! load imb.: force 9.5% pme mesh/force 1.096 Step Time 29704000 59408.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48535e+03 2.44316e+04 1.79437e+04 1.89407e+02 3.52035e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61948e+04 -2.68763e+03 -2.57742e+05 6.19044e+02 -1.43046e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56740e+04 -8.73716e+04 1.04223e+06 2.97999e+02 -2.43752e+02 Constr. rmsd 3.14456e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29704999 vol min/aver 0.348! load imb.: force 10.1% pme mesh/force 1.080 Step Time 29705000 59410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.73552e+03 2.43867e+04 1.80074e+04 2.11061e+02 3.52418e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62339e+04 -2.03014e+03 -2.59199e+05 6.27329e+02 -1.43503e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51526e+04 -8.83502e+04 1.04242e+06 2.95208e+02 2.08222e+02 Constr. rmsd 3.06546e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29705999 vol min/aver 0.335! load imb.: force 10.0% pme mesh/force 1.068 Step Time 29706000 59412.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58935e+03 2.43583e+04 1.78544e+04 1.76632e+02 3.43800e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61931e+04 -2.54504e+03 -2.58637e+05 6.30538e+02 -1.43942e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46399e+04 -8.93023e+04 1.04231e+06 2.92464e+02 -9.49211e+01 Constr. rmsd 2.97997e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29706999 vol min/aver 0.345! load imb.: force 8.3% pme mesh/force 1.043 Step Time 29707000 59414.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39497e+03 2.38381e+04 1.78789e+04 1.77439e+02 3.51444e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62308e+04 -2.06232e+03 -2.59510e+05 5.79290e+02 -1.44958e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58198e+04 -8.91384e+04 1.04234e+06 2.98779e+02 3.92234e+02 Constr. rmsd 3.03318e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29707999 vol min/aver 0.336! load imb.: force 11.0% pme mesh/force 1.064 Step Time 29708000 59416.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36965e+03 2.42833e+04 1.79510e+04 1.98968e+02 3.42671e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60250e+04 -1.92598e+03 -2.59797e+05 6.24190e+02 -1.44844e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54427e+04 -8.94016e+04 1.04242e+06 2.96761e+02 2.91878e+02 Constr. rmsd 3.24091e-06 DD step 29708999 vol min/aver 0.330 load imb.: force 10.9% pme mesh/force 1.074 Step Time 29709000 59418.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40378e+03 2.43897e+04 1.79570e+04 1.81966e+02 3.46561e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60749e+04 -1.71923e+03 -2.60041e+05 6.32745e+02 -1.44655e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47441e+04 -8.99109e+04 1.04248e+06 2.93022e+02 2.04239e+02 Constr. rmsd 2.82364e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29709999 vol min/aver 0.344! load imb.: force 10.3% pme mesh/force 1.068 Step Time 29710000 59420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43208e+03 2.39058e+04 1.78351e+04 1.86127e+02 3.52167e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64025e+04 -1.88854e+03 -2.59989e+05 5.90159e+02 -1.45004e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52484e+04 -8.97559e+04 1.04250e+06 2.95721e+02 5.30401e+02 Constr. rmsd 2.99191e-06 DD step 29710999 vol min/aver 0.350 load imb.: force 14.1% pme mesh/force 1.079 Step Time 29711000 59422.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49897e+03 2.44823e+04 1.81441e+04 2.21046e+02 3.51297e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60475e+04 -3.07096e+03 -2.57917e+05 6.19305e+02 -1.43462e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46407e+04 -8.88209e+04 1.04263e+06 2.92468e+02 -6.45092e+01 Constr. rmsd 3.05770e-06 DD step 29711999 vol min/aver 0.364 load imb.: force 9.1% pme mesh/force 1.096 Step Time 29712000 59424.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61214e+03 2.46978e+04 1.78742e+04 1.62819e+02 3.41419e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61778e+04 -2.29416e+03 -2.59442e+05 6.18803e+02 -1.44179e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49097e+04 -8.92689e+04 1.04268e+06 2.93908e+02 9.36429e+01 Constr. rmsd 2.77963e-06 DD step 29712999 vol min/aver 0.339 load imb.: force 8.6% pme mesh/force 1.098 Step Time 29713000 59426.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60136e+03 2.40080e+04 1.80819e+04 1.78648e+02 3.52481e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61757e+04 -2.48087e+03 -2.59034e+05 5.98386e+02 -1.44346e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50188e+04 -8.93271e+04 1.04267e+06 2.94492e+02 -3.72868e+02 Constr. rmsd 2.96040e-06 DD step 29713999 vol min/aver 0.330 load imb.: force 10.0% pme mesh/force 1.083 Step Time 29714000 59428.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44378e+03 2.43979e+04 1.79087e+04 1.67021e+02 3.53042e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63025e+04 -2.41315e+03 -2.58534e+05 6.33612e+02 -1.43563e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57188e+04 -8.78446e+04 1.04267e+06 2.98239e+02 5.14621e+02 Constr. rmsd 3.01336e-06 DD step 29714999 vol min/aver 0.307 load imb.: force 11.3% pme mesh/force 1.081 Step Time 29715000 59430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53738e+03 2.43471e+04 1.79260e+04 1.68975e+02 3.44922e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62593e+04 -2.33997e+03 -2.59113e+05 5.87347e+02 -1.44177e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54767e+04 -8.87006e+04 1.04250e+06 2.96943e+02 2.89465e+02 Constr. rmsd 2.89835e-06 DD step 29715999 vol min/aver 0.298 load imb.: force 12.7% pme mesh/force 1.058 Step Time 29716000 59432.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37659e+03 2.43091e+04 1.78651e+04 1.51254e+02 3.42718e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60789e+04 -2.28801e+03 -2.58794e+05 5.94856e+02 -1.44279e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55370e+04 -8.87423e+04 1.04248e+06 2.97266e+02 -4.65203e+02 Constr. rmsd 3.07076e-06 DD step 29716999 vol min/aver 0.320 load imb.: force 10.3% pme mesh/force 1.095 Step Time 29717000 59434.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45851e+03 2.42324e+04 1.77342e+04 1.66312e+02 3.42662e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62781e+04 -1.93033e+03 -2.59579e+05 6.25449e+02 -1.44588e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47451e+04 -8.98426e+04 1.04254e+06 2.93027e+02 2.18369e+02 Constr. rmsd 2.87967e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29717999 vol min/aver 0.324! load imb.: force 10.5% pme mesh/force 1.081 Step Time 29718000 59436.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59637e+03 2.45808e+04 1.80010e+04 1.46181e+02 3.53488e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60822e+04 -1.70629e+03 -2.59499e+05 6.04551e+02 -1.43659e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58758e+04 -8.77834e+04 1.04262e+06 2.99079e+02 8.90703e+01 Constr. rmsd 3.00472e-06 DD step 29718999 vol min/aver 0.318 load imb.: force 11.4% pme mesh/force 1.097 Step Time 29719000 59438.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52575e+03 2.42949e+04 1.79511e+04 2.14623e+02 3.41558e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60954e+04 -3.17660e+03 -2.57769e+05 5.99215e+02 -1.43849e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57953e+04 -8.80535e+04 1.04265e+06 2.98648e+02 -2.05163e+02 Constr. rmsd 3.09930e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29719999 vol min/aver 0.311! load imb.: force 11.3% pme mesh/force 1.072 Step Time 29720000 59440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47715e+03 2.45284e+04 1.79841e+04 1.77401e+02 3.48137e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63677e+04 -1.68633e+03 -2.59049e+05 6.09892e+02 -1.43109e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54632e+04 -8.76463e+04 1.04271e+06 2.96871e+02 5.27749e+02 Constr. rmsd 2.96219e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29720999 vol min/aver 0.319! load imb.: force 9.7% pme mesh/force 1.104 Step Time 29721000 59442.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41292e+03 2.41957e+04 1.78901e+04 1.60342e+02 3.58806e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63177e+04 -2.92619e+03 -2.58308e+05 6.33568e+02 -1.44036e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53564e+04 -8.86794e+04 1.04276e+06 2.96299e+02 2.23181e+02 Constr. rmsd 2.88283e-06 DD step 29721999 vol min/aver 0.324 load imb.: force 13.3% pme mesh/force 1.067 Step Time 29722000 59444.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48086e+03 2.48008e+04 1.80611e+04 1.80021e+02 3.42283e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61250e+04 -2.39636e+03 -2.58650e+05 6.72798e+02 -1.43303e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58008e+04 -8.75020e+04 1.04296e+06 2.98678e+02 3.71102e+02 Constr. rmsd 3.15882e-06 DD step 29722999 vol min/aver 0.328 load imb.: force 9.8% pme mesh/force 1.095 Step Time 29723000 59446.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58495e+03 2.42900e+04 1.81111e+04 1.72378e+02 3.57498e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64023e+04 -2.31836e+03 -2.59529e+05 6.21259e+02 -1.44090e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51340e+04 -8.89559e+04 1.04296e+06 2.95109e+02 1.33780e+02 Constr. rmsd 3.13945e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29723999 vol min/aver 0.329! load imb.: force 11.5% pme mesh/force 1.077 Step Time 29724000 59448.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49486e+03 2.39385e+04 1.79880e+04 2.10625e+02 3.37962e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61649e+04 -2.11544e+03 -2.59278e+05 6.69232e+02 -1.44548e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51415e+04 -8.94061e+04 1.04288e+06 2.95149e+02 -4.23708e+01 Constr. rmsd 3.01001e-06 DD step 29724999 vol min/aver 0.348 load imb.: force 11.5% pme mesh/force 1.106 Step Time 29725000 59450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37713e+03 2.39570e+04 1.79074e+04 1.91870e+02 3.41359e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63215e+04 -2.38263e+03 -2.59480e+05 6.16978e+02 -1.45077e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62744e+04 -8.88031e+04 1.04289e+06 3.01213e+02 -1.36357e+02 Constr. rmsd 3.01537e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29725999 vol min/aver 0.364! load imb.: force 9.9% pme mesh/force 1.097 Step Time 29726000 59452.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38229e+03 2.41817e+04 1.79260e+04 1.68693e+02 3.35435e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59813e+04 -2.35504e+03 -2.58886e+05 6.27165e+02 -1.44620e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56057e+04 -8.90140e+04 1.04303e+06 2.97634e+02 1.20541e+02 Constr. rmsd 3.04605e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29726999 vol min/aver 0.359! load imb.: force 11.8% pme mesh/force 1.078 Step Time 29727000 59454.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38753e+03 2.43718e+04 1.78893e+04 1.54368e+02 3.42611e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61750e+04 -2.45608e+03 -2.58295e+05 5.77575e+02 -1.43769e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53057e+04 -8.84633e+04 1.04311e+06 2.96028e+02 3.39271e+02 Constr. rmsd 2.95834e-06 DD step 29727999 vol min/aver 0.355 load imb.: force 9.8% pme mesh/force 1.108 Step Time 29728000 59456.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47859e+03 2.44398e+04 1.80388e+04 1.90704e+02 3.37297e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60884e+04 -2.11002e+03 -2.59466e+05 6.09696e+02 -1.44357e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57678e+04 -8.85888e+04 1.04315e+06 2.98502e+02 3.88007e+02 Constr. rmsd 3.05334e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29728999 vol min/aver 0.365! load imb.: force 10.4% pme mesh/force 1.034 Step Time 29729000 59458.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43243e+03 2.43596e+04 1.78824e+04 2.11781e+02 3.42168e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62503e+04 -2.42675e+03 -2.59556e+05 6.43465e+02 -1.44781e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61619e+04 -8.86189e+04 1.04327e+06 3.00611e+02 1.14691e+02 Constr. rmsd 2.93952e-06 DD step 29729999 vol min/aver 0.337 load imb.: force 10.7% pme mesh/force 1.087 Step Time 29730000 59460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62556e+03 2.39159e+04 1.79498e+04 1.71331e+02 3.44803e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63422e+04 -2.66562e+03 -2.58881e+05 5.77843e+02 -1.44516e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53620e+04 -8.91543e+04 1.04325e+06 2.96329e+02 -3.76583e+02 Constr. rmsd 3.02500e-06 DD step 29730999 vol min/aver 0.332 load imb.: force 9.0% pme mesh/force 1.103 Step Time 29731000 59462.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49086e+03 2.43510e+04 1.80289e+04 2.06283e+02 3.41196e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63142e+04 -2.61052e+03 -2.59443e+05 5.85963e+02 -1.44665e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53268e+04 -8.93380e+04 1.04333e+06 2.96141e+02 -4.43839e+01 Constr. rmsd 3.04896e-06 DD step 29731999 vol min/aver 0.353 load imb.: force 10.8% pme mesh/force 1.064 Step Time 29732000 59464.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52769e+03 2.39746e+04 1.79445e+04 1.65495e+02 3.45763e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62481e+04 -2.65717e+03 -2.58991e+05 5.90322e+02 -1.44740e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49970e+04 -8.97426e+04 1.04340e+06 2.94375e+02 -1.28382e+01 Constr. rmsd 2.98667e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29732999 vol min/aver 0.331! load imb.: force 15.1% pme mesh/force 1.048 Step Time 29733000 59466.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51292e+03 2.42658e+04 1.82615e+04 1.99203e+02 3.51719e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60586e+04 -2.41116e+03 -2.58686e+05 6.08858e+02 -1.43673e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57597e+04 -8.79138e+04 1.04349e+06 2.98458e+02 8.17212e+01 Constr. rmsd 3.00386e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29733999 vol min/aver 0.357! load imb.: force 9.4% pme mesh/force 1.108 Step Time 29734000 59468.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39132e+03 2.45321e+04 1.78968e+04 1.70576e+02 3.44710e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61378e+04 -3.09710e+03 -2.58454e+05 6.25863e+02 -1.44349e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62008e+04 -8.81486e+04 1.04347e+06 3.00819e+02 -4.40279e+01 Constr. rmsd 2.93117e-06 DD step 29734999 vol min/aver 0.365 load imb.: force 11.0% pme mesh/force 1.075 Step Time 29735000 59470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48830e+03 2.46340e+04 1.79434e+04 1.79883e+02 3.39504e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60918e+04 -2.01496e+03 -2.59517e+05 6.23388e+02 -1.44176e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58317e+04 -8.83448e+04 1.04341e+06 2.98843e+02 -8.76947e+01 Constr. rmsd 2.88756e-06 DD step 29735999 vol min/aver 0.355 load imb.: force 9.5% pme mesh/force 1.118 Step Time 29736000 59472.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44205e+03 2.42842e+04 1.78700e+04 1.76991e+02 3.49693e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61080e+04 -2.55074e+03 -2.58396e+05 6.39434e+02 -1.43929e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54691e+04 -8.84600e+04 1.04334e+06 2.96902e+02 5.76665e+01 Constr. rmsd 2.94841e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29736999 vol min/aver 0.368! load imb.: force 8.7% pme mesh/force 1.113 Step Time 29737000 59474.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40166e+03 2.43802e+04 1.79243e+04 1.71800e+02 3.44498e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60791e+04 -2.89716e+03 -2.58399e+05 5.84857e+02 -1.44310e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51586e+04 -8.91511e+04 1.04335e+06 2.95241e+02 -4.45483e+02 Constr. rmsd 2.96473e-06 DD step 29737999 vol min/aver 0.372 load imb.: force 12.9% pme mesh/force 1.108 Step Time 29738000 59476.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52275e+03 2.46846e+04 1.79031e+04 1.54410e+02 3.39893e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60465e+04 -2.55387e+03 -2.58405e+05 6.15270e+02 -1.43633e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49936e+04 -8.86394e+04 1.04337e+06 2.94357e+02 -4.71834e+02 Constr. rmsd 2.90689e-06 DD step 29738999 vol min/aver 0.369 load imb.: force 8.9% pme mesh/force 1.096 Step Time 29739000 59478.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49463e+03 2.47118e+04 1.77559e+04 1.59459e+02 3.40236e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62178e+04 -1.87959e+03 -2.60292e+05 5.61150e+02 -1.44868e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51297e+04 -8.97386e+04 1.04343e+06 2.95086e+02 -2.76785e+01 Constr. rmsd 2.99280e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29739999 vol min/aver 0.360! load imb.: force 9.6% pme mesh/force 1.080 Step Time 29740000 59480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45478e+03 2.46472e+04 1.78266e+04 1.62625e+02 3.52154e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59672e+04 -2.26485e+03 -2.58907e+05 6.05031e+02 -1.43987e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55426e+04 -8.84448e+04 1.04353e+06 2.97296e+02 -9.88847e+01 Constr. rmsd 2.97543e-06 DD step 29740999 vol min/aver 0.359 load imb.: force 12.1% pme mesh/force 1.079 Step Time 29741000 59482.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53482e+03 2.44485e+04 1.78253e+04 1.46544e+02 3.46019e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60759e+04 -2.34750e+03 -2.58650e+05 5.40661e+02 -1.43966e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57185e+04 -8.82474e+04 1.04341e+06 2.98237e+02 -3.02033e+02 Constr. rmsd 3.10948e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29741999 vol min/aver 0.360! load imb.: force 10.5% pme mesh/force 1.090 Step Time 29742000 59484.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42575e+03 2.43829e+04 1.80101e+04 1.65837e+02 3.47656e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60822e+04 -2.67983e+03 -2.57899e+05 6.25943e+02 -1.43409e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53709e+04 -8.80385e+04 1.04340e+06 2.96377e+02 -1.42102e+02 Constr. rmsd 3.08315e-06 DD step 29742999 vol min/aver 0.336 load imb.: force 10.0% pme mesh/force 1.087 Step Time 29743000 59486.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51217e+03 2.45829e+04 1.78938e+04 1.36910e+02 3.51189e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59132e+04 -2.77666e+03 -2.57553e+05 6.20621e+02 -1.43158e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59878e+04 -8.71704e+04 1.04343e+06 2.99679e+02 2.87511e+02 Constr. rmsd 3.05206e-06 DD step 29743999 vol min/aver 0.332 load imb.: force 11.0% pme mesh/force 1.082 Step Time 29744000 59488.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61585e+03 2.42867e+04 1.78976e+04 1.69918e+02 3.41781e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62737e+04 -1.95565e+03 -2.58953e+05 6.20236e+02 -1.43627e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51860e+04 -8.84408e+04 1.04345e+06 2.95387e+02 2.04271e+02 Constr. rmsd 2.97820e-06 DD step 29744999 vol min/aver 0.363 load imb.: force 8.2% pme mesh/force 1.134 Step Time 29745000 59490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61470e+03 2.44665e+04 1.81643e+04 1.73861e+02 3.40755e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58751e+04 -2.23288e+03 -2.58628e+05 5.84507e+02 -1.43574e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54929e+04 -8.80815e+04 1.04357e+06 2.97030e+02 -1.38023e+02 Constr. rmsd 2.93368e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29745999 vol min/aver 0.357! load imb.: force 10.8% pme mesh/force 1.118 Step Time 29746000 59492.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48236e+03 2.43998e+04 1.79931e+04 1.71800e+02 3.40540e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59769e+04 -2.57565e+03 -2.58831e+05 6.28528e+02 -1.44349e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53312e+04 -8.90179e+04 1.04369e+06 2.96165e+02 -4.73351e+02 Constr. rmsd 2.97525e-06 DD step 29746999 vol min/aver 0.359 load imb.: force 9.3% pme mesh/force 1.114 Step Time 29747000 59494.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41537e+03 2.45221e+04 1.79358e+04 1.77061e+02 3.37215e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59106e+04 -2.38784e+03 -2.59454e+05 5.71382e+02 -1.44937e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52443e+04 -8.96928e+04 1.04381e+06 2.95699e+02 -1.90260e+02 Constr. rmsd 2.93908e-06 DD step 29747999 vol min/aver 0.336 load imb.: force 14.0% pme mesh/force 1.067 Step Time 29748000 59496.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59706e+03 2.41714e+04 1.81027e+04 1.74640e+02 3.43461e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59231e+04 -2.30467e+03 -2.59547e+05 6.20635e+02 -1.44827e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57219e+04 -8.91053e+04 1.04388e+06 2.98256e+02 -9.25237e+01 Constr. rmsd 2.92281e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29748999 vol min/aver 0.356! load imb.: force 9.6% pme mesh/force 1.102 Step Time 29749000 59498.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53502e+03 2.42999e+04 1.81217e+04 1.99109e+02 3.45285e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59639e+04 -2.38136e+03 -2.59292e+05 6.23865e+02 -1.44477e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52964e+04 -8.91804e+04 1.04406e+06 2.95978e+02 -2.07459e+02 Constr. rmsd 2.99470e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29749999 vol min/aver 0.348! load imb.: force 10.3% pme mesh/force 1.108 Step Time 29750000 59500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.76570e+03 2.43459e+04 1.82981e+04 2.09819e+02 3.46273e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60918e+04 -3.05470e+03 -2.58632e+05 5.85237e+02 -1.43927e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54397e+04 -8.84876e+04 1.04410e+06 2.96745e+02 -1.06761e+02 Constr. rmsd 3.04947e-06 DD step 29750999 vol min/aver 0.327 load imb.: force 9.7% pme mesh/force 1.098 Step Time 29751000 59502.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50955e+03 2.43963e+04 1.77959e+04 1.61315e+02 3.45919e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59646e+04 -1.73811e+03 -2.59749e+05 6.34454e+02 -1.44566e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53469e+04 -8.92189e+04 1.04401e+06 2.96249e+02 2.03066e+02 Constr. rmsd 3.00124e-06 DD step 29751999 vol min/aver 0.286 load imb.: force 7.1% pme mesh/force 1.110 Step Time 29752000 59504.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49510e+03 2.45032e+04 1.79194e+04 2.35996e+02 3.36242e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60389e+04 -1.99742e+03 -2.59827e+05 6.07317e+02 -1.44662e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48458e+04 -8.98159e+04 1.04410e+06 2.93566e+02 -1.72276e+02 Constr. rmsd 2.86797e-06 DD step 29752999 vol min/aver 0.317 load imb.: force 8.7% pme mesh/force 1.091 Step Time 29753000 59506.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52883e+03 2.45993e+04 1.80001e+04 2.00998e+02 3.46237e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61231e+04 -2.87969e+03 -2.58994e+05 6.62592e+02 -1.44296e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56132e+04 -8.86828e+04 1.04414e+06 2.97674e+02 -3.22865e+02 Constr. rmsd 3.06754e-06 DD step 29753999 vol min/aver 0.315 load imb.: force 10.4% pme mesh/force 1.081 Step Time 29754000 59508.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60877e+03 2.45117e+04 1.80250e+04 1.85546e+02 3.43737e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59989e+04 -2.75289e+03 -2.58452e+05 6.00114e+02 -1.43838e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54523e+04 -8.83855e+04 1.04409e+06 2.96812e+02 -2.28731e+02 Constr. rmsd 2.99051e-06 DD step 29754999 vol min/aver 0.359 load imb.: force 10.0% pme mesh/force 1.110 Step Time 29755000 59510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50164e+03 2.42050e+04 1.81228e+04 1.91830e+02 3.49402e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59405e+04 -1.59673e+03 -2.59621e+05 6.25562e+02 -1.44137e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57878e+04 -8.83491e+04 1.04408e+06 2.98609e+02 6.11040e+01 Constr. rmsd 3.04377e-06 DD step 29755999 vol min/aver 0.364 load imb.: force 9.9% pme mesh/force 1.041 Step Time 29756000 59512.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57679e+03 2.42345e+04 1.81609e+04 2.06566e+02 3.46199e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60188e+04 -2.20580e+03 -2.59319e+05 6.05588e+02 -1.44260e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57034e+04 -8.85566e+04 1.04407e+06 2.98157e+02 -5.63662e+02 Constr. rmsd 3.04641e-06 DD step 29756999 vol min/aver 0.343 load imb.: force 8.7% pme mesh/force 1.066 Step Time 29757000 59514.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34755e+03 2.46307e+04 1.79489e+04 1.75063e+02 3.52378e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61758e+04 -2.53535e+03 -2.58396e+05 6.24462e+02 -1.43505e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57158e+04 -8.77889e+04 1.04420e+06 2.98223e+02 3.58834e+02 Constr. rmsd 3.09515e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29757999 vol min/aver 0.374! load imb.: force 8.1% pme mesh/force 1.091 Step Time 29758000 59516.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48233e+03 2.47742e+04 1.80026e+04 1.80562e+02 3.39570e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59594e+04 -2.65987e+03 -2.58085e+05 6.48262e+02 -1.43302e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60005e+04 -8.73011e+04 1.04433e+06 2.99747e+02 -1.17738e+01 Constr. rmsd 3.09566e-06 DD step 29758999 vol min/aver 0.367 load imb.: force 9.7% pme mesh/force 1.079 Step Time 29759000 59518.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44342e+03 2.44923e+04 1.80746e+04 1.83515e+02 3.45460e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60106e+04 -3.10593e+03 -2.57561e+05 6.35365e+02 -1.43372e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54191e+04 -8.79534e+04 1.04424e+06 2.96635e+02 -4.91417e+02 Constr. rmsd 3.04692e-06 DD step 29759999 vol min/aver 0.373 load imb.: force 12.8% pme mesh/force 1.082 Step Time 29760000 59520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55349e+03 2.44465e+04 1.79671e+04 1.59679e+02 3.46257e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60197e+04 -1.93394e+03 -2.58483e+05 6.39524e+02 -1.43169e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59216e+04 -8.72471e+04 1.04406e+06 2.99325e+02 9.26587e+01 Constr. rmsd 3.03771e-06 DD step 29760999 vol min/aver 0.347 load imb.: force 9.3% pme mesh/force 1.052 Step Time 29761000 59522.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61282e+03 2.45614e+04 1.81171e+04 1.70792e+02 3.31911e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59038e+04 -2.29709e+03 -2.58311e+05 5.98128e+02 -1.43324e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60055e+04 -8.73189e+04 1.04417e+06 2.99774e+02 -3.65017e+02 Constr. rmsd 2.99968e-06 DD step 29761999 vol min/aver 0.363 load imb.: force 10.9% pme mesh/force 1.082 Step Time 29762000 59524.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70694e+03 2.42995e+04 1.79631e+04 1.86609e+02 3.52410e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63417e+04 -2.21438e+03 -2.58921e+05 6.45523e+02 -1.43468e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59083e+04 -8.75598e+04 1.04442e+06 2.99253e+02 -2.82109e+02 Constr. rmsd 3.16482e-06 DD step 29762999 vol min/aver 0.368 load imb.: force 8.5% pme mesh/force 1.107 Step Time 29763000 59526.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56138e+03 2.44686e+04 1.79739e+04 1.46602e+02 3.52711e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60962e+04 -1.67497e+03 -2.59742e+05 6.31496e+02 -1.44011e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52192e+04 -8.87921e+04 1.04445e+06 2.95565e+02 5.69738e+02 Constr. rmsd 2.89494e-06 DD step 29763999 vol min/aver 0.336 load imb.: force 11.7% pme mesh/force 1.088 Step Time 29764000 59528.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65981e+03 2.44379e+04 1.77785e+04 2.23236e+02 3.36772e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60551e+04 -2.42311e+03 -2.58860e+05 6.22943e+02 -1.44138e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58684e+04 -8.82698e+04 1.04445e+06 2.99040e+02 -3.02261e+02 Constr. rmsd 3.05509e-06 DD step 29764999 vol min/aver 0.325 load imb.: force 9.2% pme mesh/force 1.069 Step Time 29765000 59530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49913e+03 2.44189e+04 1.80398e+04 2.10487e+02 3.43329e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60764e+04 -2.94457e+03 -2.57828e+05 6.09838e+02 -1.43485e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57536e+04 -8.77312e+04 1.04459e+06 2.98425e+02 -4.25349e+02 Constr. rmsd 3.04371e-06 DD step 29765999 vol min/aver 0.338 load imb.: force 9.2% pme mesh/force 1.091 Step Time 29766000 59532.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58647e+03 2.44796e+04 1.77685e+04 2.04226e+02 3.37961e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61491e+04 -3.34282e+03 -2.58214e+05 6.32197e+02 -1.44357e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48596e+04 -8.94977e+04 1.04468e+06 2.93640e+02 -7.66402e+02 Constr. rmsd 2.97944e-06 DD step 29766999 vol min/aver 0.343 load imb.: force 11.3% pme mesh/force 1.075 Step Time 29767000 59534.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50875e+03 2.44884e+04 1.79699e+04 2.24044e+02 3.51744e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62761e+04 -2.34098e+03 -2.59541e+05 6.60523e+02 -1.44237e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58393e+04 -8.83975e+04 1.04472e+06 2.98884e+02 -1.21432e+02 Constr. rmsd 2.92441e-06 DD step 29767999 vol min/aver 0.344 load imb.: force 9.9% pme mesh/force 1.085 Step Time 29768000 59536.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63846e+03 2.43217e+04 1.77730e+04 1.73839e+02 3.36651e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60493e+04 -1.74332e+03 -2.59394e+05 6.42726e+02 -1.44171e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53464e+04 -8.88250e+04 1.04469e+06 2.96246e+02 -1.09279e+02 Constr. rmsd 3.17442e-06 DD step 29768999 vol min/aver 0.365 load imb.: force 8.8% pme mesh/force 1.077 Step Time 29769000 59538.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55512e+03 2.49919e+04 1.80132e+04 1.90527e+02 3.37129e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60988e+04 -1.66843e+03 -2.59642e+05 6.47131e+02 -1.43443e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55055e+04 -8.79371e+04 1.04486e+06 2.97097e+02 3.80112e+02 Constr. rmsd 3.01363e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29769999 vol min/aver 0.344! load imb.: force 8.9% pme mesh/force 1.070 Step Time 29770000 59540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54273e+03 2.46045e+04 1.77337e+04 1.57381e+02 3.44676e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62856e+04 -2.32128e+03 -2.59165e+05 6.47538e+02 -1.44068e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53409e+04 -8.87272e+04 1.04479e+06 2.96216e+02 6.65652e+01 Constr. rmsd 2.88820e-06 DD step 29770999 vol min/aver 0.341 load imb.: force 10.5% pme mesh/force 1.087 Step Time 29771000 59542.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43259e+03 2.44087e+04 1.80685e+04 2.03401e+02 3.48929e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64324e+04 -2.28812e+03 -2.58975e+05 5.85536e+02 -1.43643e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60181e+04 -8.76245e+04 1.04477e+06 2.99841e+02 1.90859e+02 Constr. rmsd 3.01109e-06 DD step 29771999 vol min/aver 0.355 load imb.: force 8.7% pme mesh/force 1.094 Step Time 29772000 59544.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52500e+03 2.42870e+04 1.79709e+04 2.70002e+02 3.41112e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61207e+04 -2.80183e+03 -2.57945e+05 6.09893e+02 -1.43552e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50473e+04 -8.85051e+04 1.04478e+06 2.94645e+02 -3.14045e+02 Constr. rmsd 2.90866e-06 DD step 29772999 vol min/aver 0.348 load imb.: force 8.8% pme mesh/force 1.100 Step Time 29773000 59546.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45833e+03 2.41717e+04 1.78027e+04 2.26698e+02 3.53454e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62300e+04 -1.96311e+03 -2.59284e+05 5.79373e+02 -1.44244e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46536e+04 -8.95903e+04 1.04482e+06 2.92537e+02 1.83259e+02 Constr. rmsd 2.93939e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29773999 vol min/aver 0.375! load imb.: force 10.4% pme mesh/force 1.099 Step Time 29774000 59548.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31201e+03 2.39776e+04 1.78142e+04 1.75304e+02 3.45716e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60204e+04 -2.04388e+03 -2.59389e+05 5.73927e+02 -1.45102e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49742e+04 -9.01278e+04 1.04487e+06 2.94253e+02 1.68146e+01 Constr. rmsd 2.94214e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29774999 vol min/aver 0.361! load imb.: force 11.4% pme mesh/force 1.098 Step Time 29775000 59550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46693e+03 2.43026e+04 1.79125e+04 2.15170e+02 3.42941e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59363e+04 -2.56146e+03 -2.59077e+05 6.14875e+02 -1.44761e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52848e+04 -8.94761e+04 1.04488e+06 2.95916e+02 -3.69572e+02 Constr. rmsd 2.88130e-06 DD step 29775999 vol min/aver 0.347 load imb.: force 10.4% pme mesh/force 1.075 Step Time 29776000 59552.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44982e+03 2.42341e+04 1.78925e+04 2.03345e+02 3.54742e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59085e+04 -2.55682e+03 -2.59082e+05 6.25745e+02 -1.44777e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53574e+04 -8.94198e+04 1.04492e+06 2.96304e+02 1.44813e+02 Constr. rmsd 2.91588e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29776999 vol min/aver 0.343! load imb.: force 9.9% pme mesh/force 1.088 Step Time 29777000 59554.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32817e+03 2.45909e+04 1.78332e+04 1.89652e+02 3.49296e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57300e+04 -2.14544e+03 -2.59216e+05 6.05310e+02 -1.44591e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51959e+04 -8.93954e+04 1.04499e+06 2.95440e+02 4.64508e+02 Constr. rmsd 3.05233e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29777999 vol min/aver 0.349! load imb.: force 12.1% pme mesh/force 1.084 Step Time 29778000 59556.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53405e+03 2.42648e+04 1.79949e+04 2.02662e+02 3.34584e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56535e+04 -2.85755e+03 -2.58944e+05 6.47435e+02 -1.45158e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57038e+04 -8.94545e+04 1.04517e+06 2.98159e+02 1.03376e+02 Constr. rmsd 3.10328e-06 DD step 29778999 vol min/aver 0.340 load imb.: force 10.9% pme mesh/force 1.096 Step Time 29779000 59558.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43907e+03 2.43011e+04 1.79146e+04 2.16432e+02 3.38628e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55181e+04 -2.52260e+03 -2.58303e+05 6.09329e+02 -1.44441e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54793e+04 -8.89615e+04 1.04533e+06 2.96957e+02 2.93428e+02 Constr. rmsd 2.97615e-06 DD step 29779999 vol min/aver 0.310 load imb.: force 13.5% pme mesh/force 1.098 Step Time 29780000 59560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38740e+03 2.43603e+04 1.78908e+04 1.72281e+02 3.42153e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57442e+04 -2.25543e+03 -2.59085e+05 5.68028e+02 -1.44796e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45233e+04 -9.02728e+04 1.04533e+06 2.91840e+02 4.65000e+01 Constr. rmsd 3.10633e-06 DD step 29780999 vol min/aver 0.308 load imb.: force 10.3% pme mesh/force 1.096 Step Time 29781000 59562.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59852e+03 2.45290e+04 1.79621e+04 1.84292e+02 3.46240e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56758e+04 -2.40473e+03 -2.58993e+05 5.95509e+02 -1.44390e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50686e+04 -8.93214e+04 1.04526e+06 2.94759e+02 1.72576e+02 Constr. rmsd 3.04497e-06 DD step 29781999 vol min/aver 0.335 load imb.: force 10.0% pme mesh/force 1.075 Step Time 29782000 59564.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67532e+03 2.44420e+04 1.79764e+04 1.95344e+02 3.47132e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57696e+04 -2.62181e+03 -2.58388e+05 6.48076e+02 -1.43832e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56597e+04 -8.81722e+04 1.04538e+06 2.97923e+02 2.65685e+02 Constr. rmsd 2.91544e-06 DD step 29782999 vol min/aver 0.327 load imb.: force 8.4% pme mesh/force 1.086 Step Time 29783000 59566.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53198e+03 2.48735e+04 1.78770e+04 1.85402e+02 3.47020e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56694e+04 -2.44175e+03 -2.58381e+05 5.94486e+02 -1.43621e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62928e+04 -8.73279e+04 1.04548e+06 3.01311e+02 8.12080e+02 Constr. rmsd 3.10316e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29783999 vol min/aver 0.309! load imb.: force 11.0% pme mesh/force 1.088 Step Time 29784000 59568.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39772e+03 2.44537e+04 1.79008e+04 2.36155e+02 3.38883e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57512e+04 -2.52151e+03 -2.59245e+05 6.21665e+02 -1.45017e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50487e+04 -8.99679e+04 1.04541e+06 2.94652e+02 2.50101e+01 Constr. rmsd 2.98989e-06 DD step 29784999 vol min/aver 0.334 load imb.: force 9.8% pme mesh/force 1.083 Step Time 29785000 59570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50920e+03 2.46429e+04 1.79702e+04 1.96694e+02 3.45866e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59476e+04 -2.18869e+03 -2.59252e+05 6.20222e+02 -1.44095e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58315e+04 -8.82633e+04 1.04546e+06 2.98842e+02 7.04480e+01 Constr. rmsd 3.09884e-06 DD step 29785999 vol min/aver 0.330 load imb.: force 11.8% pme mesh/force 1.104 Step Time 29786000 59572.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37774e+03 2.43940e+04 1.80236e+04 1.96851e+02 3.50311e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58114e+04 -2.28066e+03 -2.58999e+05 6.18210e+02 -1.44355e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57615e+04 -8.85932e+04 1.04537e+06 2.98468e+02 3.52725e+02 Constr. rmsd 2.98988e-06 DD step 29786999 vol min/aver 0.339 load imb.: force 20.3% pme mesh/force 1.002 Step Time 29787000 59574.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69717e+03 2.44319e+04 1.79568e+04 2.14893e+02 3.41035e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58994e+04 -2.20764e+03 -2.59243e+05 6.38447e+02 -1.44201e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56546e+04 -8.85467e+04 1.04550e+06 2.97895e+02 -4.58633e+02 Constr. rmsd 3.02190e-06 DD step 29787999 vol min/aver 0.351 load imb.: force 9.1% pme mesh/force 1.104 Step Time 29788000 59576.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58063e+03 2.44428e+04 1.81204e+04 1.76290e+02 3.48183e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58728e+04 -2.29911e+03 -2.58911e+05 6.10189e+02 -1.43925e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56305e+04 -8.82948e+04 1.04557e+06 2.97767e+02 -1.18827e+02 Constr. rmsd 2.96870e-06 DD step 29788999 vol min/aver 0.344 load imb.: force 11.5% pme mesh/force 1.093 Step Time 29789000 59578.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58941e+03 2.41381e+04 1.79749e+04 1.64791e+02 3.39344e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58417e+04 -2.54783e+03 -2.58811e+05 5.99529e+02 -1.44657e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55625e+04 -8.90948e+04 1.04550e+06 2.97403e+02 -6.71019e+01 Constr. rmsd 3.10237e-06 DD step 29789999 vol min/aver 0.361 load imb.: force 10.5% pme mesh/force 1.095 Step Time 29790000 59580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64624e+03 2.42549e+04 1.80172e+04 1.62943e+02 3.44693e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57168e+04 -2.21266e+03 -2.59047e+05 5.84334e+02 -1.44430e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52767e+04 -8.91535e+04 1.04549e+06 2.95873e+02 2.04099e+02 Constr. rmsd 2.97273e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29790999 vol min/aver 0.355! load imb.: force 9.5% pme mesh/force 1.117 Step Time 29791000 59582.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39645e+03 2.42612e+04 1.79842e+04 1.95796e+02 3.53082e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58696e+04 -1.98153e+03 -2.59152e+05 5.95654e+02 -1.44299e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53054e+04 -8.89940e+04 1.04543e+06 2.96026e+02 -1.56855e+02 Constr. rmsd 3.05860e-06 DD step 29791999 vol min/aver 0.351 load imb.: force 9.9% pme mesh/force 1.070 Step Time 29792000 59584.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36612e+03 2.44291e+04 1.78887e+04 1.70576e+02 3.37787e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57568e+04 -1.99630e+03 -2.59337e+05 6.28643e+02 -1.44716e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50708e+04 -8.96449e+04 1.04550e+06 2.94771e+02 3.11172e+02 Constr. rmsd 3.06807e-06 DD step 29792999 vol min/aver 0.340 load imb.: force 10.1% pme mesh/force 1.126 Step Time 29793000 59586.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64209e+03 2.41961e+04 1.80165e+04 1.55373e+02 3.55908e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60051e+04 -1.96634e+03 -2.59308e+05 6.64452e+02 -1.44035e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58683e+04 -8.81671e+04 1.04567e+06 2.99039e+02 1.57981e+02 Constr. rmsd 3.04831e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29793999 vol min/aver 0.353! load imb.: force 10.6% pme mesh/force 1.086 Step Time 29794000 59588.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61056e+03 2.41783e+04 1.79584e+04 1.72950e+02 3.30813e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58811e+04 -2.07096e+03 -2.59010e+05 6.10988e+02 -1.44361e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58482e+04 -8.85124e+04 1.04567e+06 2.98932e+02 -1.78170e+02 Constr. rmsd 3.07966e-06 DD step 29794999 vol min/aver 0.370 load imb.: force 12.0% pme mesh/force 1.100 Step Time 29795000 59590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52215e+03 2.42237e+04 1.79601e+04 2.02806e+02 3.46020e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59800e+04 -2.30713e+03 -2.59129e+05 6.44805e+02 -1.44442e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55351e+04 -8.89070e+04 1.04578e+06 2.97256e+02 1.74899e+02 Constr. rmsd 3.04942e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29795999 vol min/aver 0.363! load imb.: force 10.2% pme mesh/force 1.079 Step Time 29796000 59592.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45907e+03 2.42191e+04 1.80016e+04 1.90898e+02 3.37146e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57993e+04 -2.04543e+03 -2.59378e+05 6.10589e+02 -1.44771e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49797e+04 -8.97911e+04 1.04561e+06 2.94283e+02 -2.65342e+02 Constr. rmsd 2.83068e-06 DD step 29796999 vol min/aver 0.374 load imb.: force 11.5% pme mesh/force 1.072 Step Time 29797000 59594.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25110e+03 2.45894e+04 1.81030e+04 1.83001e+02 3.51456e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59881e+04 -2.31415e+03 -2.58800e+05 6.29357e+02 -1.43856e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54356e+04 -8.84205e+04 1.04569e+06 2.96723e+02 1.26480e+02 Constr. rmsd 2.97819e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29797999 vol min/aver 0.365! load imb.: force 13.0% pme mesh/force 1.037 Step Time 29798000 59596.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61094e+03 2.43435e+04 1.80078e+04 1.65534e+02 3.48851e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58502e+04 -1.75577e+03 -2.58988e+05 6.26302e+02 -1.43651e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55532e+04 -8.80981e+04 1.04572e+06 2.97353e+02 -2.30154e+02 Constr. rmsd 3.07960e-06 DD step 29798999 vol min/aver 0.371 load imb.: force 10.8% pme mesh/force 1.079 Step Time 29799000 59598.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34166e+03 2.43299e+04 1.81399e+04 1.77592e+02 3.47327e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59085e+04 -2.91821e+03 -2.58186e+05 6.39692e+02 -1.44094e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54102e+04 -8.86838e+04 1.04573e+06 2.96587e+02 2.27941e+02 Constr. rmsd 3.04419e-06 DD step 29799999 vol min/aver 0.359 load imb.: force 11.4% pme mesh/force 1.112 Step Time 29800000 59600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36627e+03 2.44236e+04 1.79104e+04 1.55133e+02 3.35809e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59139e+04 -3.14582e+03 -2.57191e+05 6.39230e+02 -1.43571e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59387e+04 -8.76318e+04 1.04564e+06 2.99416e+02 -3.17518e+02 Constr. rmsd 3.09295e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29800999 vol min/aver 0.330! load imb.: force 15.9% pme mesh/force 1.086 Step Time 29801000 59602.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52785e+03 2.43557e+04 1.78625e+04 1.80778e+02 3.30654e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58753e+04 -2.66575e+03 -2.57844e+05 6.17451e+02 -1.43784e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61133e+04 -8.76708e+04 1.04572e+06 3.00351e+02 -1.49130e+02 Constr. rmsd 3.03567e-06 DD step 29801999 vol min/aver 0.302 load imb.: force 9.6% pme mesh/force 1.097 Step Time 29802000 59604.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44241e+03 2.43378e+04 1.81006e+04 1.80657e+02 3.41255e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60684e+04 -2.08119e+03 -2.58986e+05 5.89505e+02 -1.43935e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55743e+04 -8.83611e+04 1.04591e+06 2.97466e+02 3.53769e+02 Constr. rmsd 2.96132e-06 DD step 29802999 vol min/aver 0.319 load imb.: force 10.7% pme mesh/force 1.129 Step Time 29803000 59606.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26299e+03 2.42929e+04 1.81030e+04 1.82893e+02 3.53615e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59863e+04 -1.67048e+03 -2.60027e+05 6.20970e+02 -1.44712e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51768e+04 -8.95351e+04 1.04601e+06 2.95338e+02 6.02996e+02 Constr. rmsd 3.00335e-06 DD step 29803999 vol min/aver 0.329 load imb.: force 14.1% pme mesh/force 1.092 Step Time 29804000 59608.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54037e+03 2.41715e+04 1.79719e+04 1.88016e+02 3.49961e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60683e+04 -2.45685e+03 -2.58744e+05 6.21156e+02 -1.44140e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57121e+04 -8.84282e+04 1.04607e+06 2.98203e+02 -1.79622e+02 Constr. rmsd 3.00730e-06 DD step 29804999 vol min/aver 0.323 load imb.: force 12.2% pme mesh/force 1.087 Step Time 29805000 59610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37990e+03 2.43781e+04 1.78750e+04 1.76912e+02 3.31358e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61465e+04 -2.30614e+03 -2.58575e+05 6.00325e+02 -1.44011e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53555e+04 -8.86556e+04 1.04611e+06 2.96295e+02 -3.17674e+02 Constr. rmsd 3.06554e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29805999 vol min/aver 0.321! load imb.: force 9.8% pme mesh/force 1.079 Step Time 29806000 59612.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38354e+03 2.47751e+04 1.80238e+04 1.70177e+02 3.49947e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60013e+04 -1.64770e+03 -2.59464e+05 6.23516e+02 -1.43635e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57882e+04 -8.78471e+04 1.04602e+06 2.98610e+02 1.70098e+02 Constr. rmsd 2.97608e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29806999 vol min/aver 0.338! load imb.: force 9.7% pme mesh/force 1.123 Step Time 29807000 59614.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39677e+03 2.42540e+04 1.78642e+04 2.20639e+02 3.36665e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62031e+04 -2.33859e+03 -2.59031e+05 6.05615e+02 -1.44459e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54765e+04 -8.89825e+04 1.04614e+06 2.96942e+02 -2.19375e+02 Constr. rmsd 3.04825e-06 DD step 29807999 vol min/aver 0.346 load imb.: force 8.9% pme mesh/force 1.115 Step Time 29808000 59616.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50933e+03 2.40843e+04 1.79048e+04 2.02540e+02 3.56210e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64091e+04 -2.08810e+03 -2.59888e+05 6.31254e+02 -1.44673e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45460e+04 -9.01268e+04 1.04620e+06 2.91961e+02 3.97213e+02 Constr. rmsd 2.85164e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29808999 vol min/aver 0.358! load imb.: force 10.5% pme mesh/force 1.145 Step Time 29809000 59618.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40564e+03 2.41636e+04 1.79322e+04 2.01826e+02 3.44919e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61609e+04 -2.29959e+03 -2.59662e+05 6.47865e+02 -1.45000e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50912e+04 -8.99089e+04 1.04618e+06 2.94880e+02 5.41572e+02 Constr. rmsd 3.05154e-06 DD step 29809999 vol min/aver 0.342 load imb.: force 9.8% pme mesh/force 1.137 Step Time 29810000 59620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48774e+03 2.44036e+04 1.79425e+04 1.87448e+02 3.46725e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63013e+04 -1.50942e+03 -2.60923e+05 5.90047e+02 -1.45052e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49521e+04 -9.01002e+04 1.04624e+06 2.94135e+02 -4.55167e+01 Constr. rmsd 2.96460e-06 DD step 29810999 vol min/aver 0.352 load imb.: force 9.7% pme mesh/force 1.144 Step Time 29811000 59622.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58346e+03 2.42831e+04 1.79578e+04 1.86132e+02 3.48943e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61678e+04 -2.82343e+03 -2.59298e+05 6.21685e+02 -1.44832e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52388e+04 -8.95933e+04 1.04636e+06 2.95670e+02 -9.10764e+01 Constr. rmsd 3.04405e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29811999 vol min/aver 0.352! load imb.: force 7.7% pme mesh/force 1.129 Step Time 29812000 59624.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47017e+03 2.41799e+04 1.80351e+04 1.63655e+02 3.36183e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61609e+04 -1.89836e+03 -2.59572e+05 6.70037e+02 -1.44429e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55781e+04 -8.88508e+04 1.04630e+06 2.97486e+02 3.37215e+02 Constr. rmsd 3.09588e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29812999 vol min/aver 0.346! load imb.: force 8.6% pme mesh/force 1.119 Step Time 29813000 59626.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53792e+03 2.41583e+04 1.77490e+04 1.82878e+02 3.37208e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61847e+04 -1.77032e+03 -2.60077e+05 6.03294e+02 -1.45059e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55229e+04 -8.95365e+04 1.04637e+06 2.97190e+02 1.23590e+02 Constr. rmsd 3.03940e-06 DD step 29813999 vol min/aver 0.350 load imb.: force 13.0% pme mesh/force 1.073 Step Time 29814000 59628.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29950e+03 2.43296e+04 1.81161e+04 2.16604e+02 3.44706e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60766e+04 -1.90517e+03 -2.59900e+05 6.26310e+02 -1.44693e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53634e+04 -8.93301e+04 1.04642e+06 2.96337e+02 4.03712e+02 Constr. rmsd 2.98253e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29814999 vol min/aver 0.386! load imb.: force 11.0% pme mesh/force 1.100 Step Time 29815000 59630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42126e+03 2.43355e+04 1.80434e+04 2.01724e+02 3.32758e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60810e+04 -2.73468e+03 -2.58467e+05 6.05456e+02 -1.44186e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52202e+04 -8.89659e+04 1.04650e+06 2.95570e+02 -7.17410e+01 Constr. rmsd 3.02572e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29815999 vol min/aver 0.365! load imb.: force 9.1% pme mesh/force 1.079 Step Time 29816000 59632.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50696e+03 2.43155e+04 1.79540e+04 1.65672e+02 3.58510e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63964e+04 -1.92729e+03 -2.60579e+05 6.51971e+02 -1.44931e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46440e+04 -9.02865e+04 1.04664e+06 2.92486e+02 4.09743e+02 Constr. rmsd 2.93086e-06 DD step 29816999 vol min/aver 0.352 load imb.: force 11.5% pme mesh/force 1.119 Step Time 29817000 59634.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49077e+03 2.40916e+04 1.80629e+04 2.03455e+02 3.56033e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62991e+04 -2.50465e+03 -2.59554e+05 5.63842e+02 -1.44787e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56709e+04 -8.91162e+04 1.04674e+06 2.97983e+02 1.68512e+02 Constr. rmsd 3.04701e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29817999 vol min/aver 0.370! load imb.: force 8.8% pme mesh/force 1.110 Step Time 29818000 59636.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53134e+03 2.42598e+04 1.80282e+04 1.84549e+02 3.43763e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59323e+04 -2.63112e+03 -2.59096e+05 6.15669e+02 -1.44737e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54116e+04 -8.93257e+04 1.04672e+06 2.96594e+02 -2.39156e+02 Constr. rmsd 3.06052e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29818999 vol min/aver 0.341! load imb.: force 11.8% pme mesh/force 1.118 Step Time 29819000 59638.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59759e+03 2.44709e+04 1.79168e+04 1.89224e+02 3.37599e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59192e+04 -1.89493e+03 -2.59911e+05 6.15049e+02 -1.44721e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59438e+04 -8.87776e+04 1.04679e+06 2.99443e+02 1.16665e+02 Constr. rmsd 2.98566e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29819999 vol min/aver 0.363! load imb.: force 11.3% pme mesh/force 1.129 Step Time 29820000 59640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53551e+03 2.42511e+04 1.78795e+04 1.62265e+02 3.44560e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58846e+04 -2.61202e+03 -2.58502e+05 5.89036e+02 -1.44367e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59928e+04 -8.83740e+04 1.04672e+06 2.99705e+02 3.02284e+01 Constr. rmsd 3.12207e-06 DD step 29820999 vol min/aver 0.335 load imb.: force 11.1% pme mesh/force 1.135 Step Time 29821000 59642.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39194e+03 2.43612e+04 1.80080e+04 1.79702e+02 3.42028e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57900e+04 -2.69627e+03 -2.58674e+05 5.99547e+02 -1.44619e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54311e+04 -8.91880e+04 1.04664e+06 2.96699e+02 -1.97564e+02 Constr. rmsd 3.02931e-06 DD step 29821999 vol min/aver 0.335 load imb.: force 11.1% pme mesh/force 1.119 Step Time 29822000 59644.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51624e+03 2.39203e+04 1.79435e+04 1.78248e+02 3.40958e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58253e+04 -2.09446e+03 -2.59858e+05 5.97285e+02 -1.45562e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52663e+04 -9.02953e+04 1.04662e+06 2.95817e+02 -5.00147e+02 Constr. rmsd 2.98530e-06 DD step 29822999 vol min/aver 0.341 load imb.: force 9.2% pme mesh/force 1.110 Step Time 29823000 59646.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24001e+03 2.41167e+04 1.77645e+04 1.93571e+02 3.49084e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57926e+04 -1.80861e+03 -2.60330e+05 6.02137e+02 -1.45938e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50557e+04 -9.08821e+04 1.04674e+06 2.94690e+02 4.09961e+02 Constr. rmsd 2.96663e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29823999 vol min/aver 0.348! load imb.: force 10.2% pme mesh/force 1.059 Step Time 29824000 59648.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62686e+03 2.39959e+04 1.80540e+04 1.61306e+02 3.42860e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58282e+04 -1.37246e+03 -2.61140e+05 6.03971e+02 -1.45814e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46901e+04 -9.11239e+04 1.04689e+06 2.92733e+02 8.52802e+01 Constr. rmsd 2.97375e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29824999 vol min/aver 0.342! load imb.: force 10.0% pme mesh/force 1.106 Step Time 29825000 59650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52267e+03 2.43438e+04 1.78795e+04 2.00341e+02 3.50228e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58926e+04 -2.33126e+03 -2.59224e+05 5.86673e+02 -1.44627e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51336e+04 -8.94936e+04 1.04690e+06 2.95107e+02 5.22959e+02 Constr. rmsd 3.13822e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29825999 vol min/aver 0.324! load imb.: force 10.5% pme mesh/force 1.068 Step Time 29826000 59652.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53124e+03 2.42772e+04 1.78355e+04 1.81983e+02 3.46287e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59454e+04 -1.98727e+03 -2.59691e+05 6.15587e+02 -1.44829e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56464e+04 -8.91821e+04 1.04699e+06 2.97852e+02 3.15540e+02 Constr. rmsd 3.14345e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29826999 vol min/aver 0.322! load imb.: force 12.2% pme mesh/force 1.045 Step Time 29827000 59654.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68902e+03 2.43785e+04 1.79169e+04 1.81528e+02 3.44829e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59509e+04 -2.33386e+03 -2.58975e+05 5.86291e+02 -1.44157e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53680e+04 -8.87891e+04 1.04711e+06 2.96362e+02 -9.74695e+01 Constr. rmsd 3.01690e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29827999 vol min/aver 0.323! load imb.: force 12.4% pme mesh/force 1.101 Step Time 29828000 59656.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26872e+03 2.44317e+04 1.80374e+04 1.77130e+02 3.32130e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57383e+04 -2.83887e+03 -2.59186e+05 6.08533e+02 -1.45441e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62592e+04 -8.91823e+04 1.04710e+06 3.01131e+02 -3.82374e+02 Constr. rmsd 3.11490e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29828999 vol min/aver 0.310! load imb.: force 10.8% pme mesh/force 1.092 Step Time 29829000 59658.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51691e+03 2.40734e+04 1.79709e+04 1.60118e+02 3.46697e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61542e+04 -1.56245e+03 -2.60503e+05 5.95492e+02 -1.45127e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51675e+04 -8.99599e+04 1.04728e+06 2.95288e+02 2.07599e+02 Constr. rmsd 2.99348e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29829999 vol min/aver 0.330! load imb.: force 12.0% pme mesh/force 1.094 Step Time 29830000 59660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32772e+03 2.42009e+04 1.81110e+04 1.64129e+02 3.57841e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61418e+04 -1.78077e+03 -2.60578e+05 6.19720e+02 -1.45215e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54926e+04 -8.97227e+04 1.04720e+06 2.97028e+02 5.83803e+02 Constr. rmsd 2.93988e-06 DD step 29830999 vol min/aver 0.307 load imb.: force 12.0% pme mesh/force 1.096 Step Time 29831000 59662.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60100e+03 2.45258e+04 1.78726e+04 1.61294e+02 3.31398e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62553e+04 -2.75107e+03 -2.58868e+05 6.15877e+02 -1.44274e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56855e+04 -8.85881e+04 1.04708e+06 2.98061e+02 -4.67054e+02 Constr. rmsd 3.01027e-06 DD step 29831999 vol min/aver 0.310 load imb.: force 10.1% pme mesh/force 1.108 Step Time 29832000 59664.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46367e+03 2.46055e+04 1.79816e+04 1.72845e+02 3.51290e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61842e+04 -2.10736e+03 -2.58664e+05 6.29995e+02 -1.43221e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54471e+04 -8.77738e+04 1.04705e+06 2.96785e+02 1.46839e+02 Constr. rmsd 2.98824e-06 DD step 29832999 vol min/aver 0.324 load imb.: force 14.1% pme mesh/force 1.090 Step Time 29833000 59666.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50394e+03 2.46660e+04 1.79956e+04 1.65115e+02 3.46897e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60479e+04 -2.66000e+03 -2.58319e+05 6.12145e+02 -1.43519e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57818e+04 -8.77376e+04 1.04716e+06 2.98577e+02 -2.48169e+01 Constr. rmsd 3.02848e-06 DD step 29833999 vol min/aver 0.330 load imb.: force 9.4% pme mesh/force 1.097 Step Time 29834000 59668.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50533e+03 2.45544e+04 1.80353e+04 2.25083e+02 3.51334e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61663e+04 -2.59975e+03 -2.58562e+05 6.22293e+02 -1.43540e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52989e+04 -8.82412e+04 1.04729e+06 2.95992e+02 6.87464e+01 Constr. rmsd 3.10551e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29834999 vol min/aver 0.343! load imb.: force 9.1% pme mesh/force 1.116 Step Time 29835000 59670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41274e+03 2.45076e+04 1.78294e+04 2.16974e+02 3.40774e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61476e+04 -2.29570e+03 -2.59598e+05 6.60382e+02 -1.44711e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58228e+04 -8.88883e+04 1.04716e+06 2.98796e+02 -2.45751e+02 Constr. rmsd 2.97534e-06 DD step 29835999 vol min/aver 0.351 load imb.: force 10.0% pme mesh/force 1.065 Step Time 29836000 59672.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46741e+03 2.37993e+04 1.79120e+04 1.61936e+02 3.48105e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62877e+04 -1.98411e+03 -2.59482e+05 6.21387e+02 -1.44735e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58453e+04 -8.88901e+04 1.04715e+06 2.98916e+02 -1.03571e+02 Constr. rmsd 3.16969e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 29836999 vol min/aver 0.372! load imb.: force 12.6% pme mesh/force 1.106 Step Time 29837000 59674.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58234e+03 2.44763e+04 1.78095e+04 1.67658e+02 3.45179e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61031e+04 -2.56516e+03 -2.58912e+05 6.24847e+02 -1.44262e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53289e+04 -8.89327e+04 1.04736e+06 2.96152e+02 -6.96165e+01 Constr. rmsd 2.98682e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29837999 vol min/aver 0.379! load imb.: force 14.4% pme mesh/force 1.094 Step Time 29838000 59676.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54780e+03 2.45017e+04 1.78970e+04 1.97783e+02 3.45810e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63765e+04 -2.28707e+03 -2.59530e+05 6.38283e+02 -1.44200e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51083e+04 -8.90915e+04 1.04738e+06 2.94971e+02 -4.17141e+02 Constr. rmsd 3.06888e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29838999 vol min/aver 0.365! load imb.: force 12.5% pme mesh/force 1.072 Step Time 29839000 59678.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55829e+03 2.41162e+04 1.80148e+04 1.67645e+02 3.49564e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62906e+04 -1.82267e+03 -2.59624e+05 6.34068e+02 -1.44169e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52560e+04 -8.89135e+04 1.04729e+06 2.95762e+02 -4.50245e+01 Constr. rmsd 3.00212e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29839999 vol min/aver 0.386! load imb.: force 12.9% pme mesh/force 1.113 Step Time 29840000 59680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33169e+03 2.45049e+04 1.79223e+04 2.01140e+02 3.42879e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60874e+04 -1.94821e+03 -2.59631e+05 6.22674e+02 -1.44481e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53607e+04 -8.91198e+04 1.04739e+06 2.96322e+02 4.24728e+02 Constr. rmsd 2.92353e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 29840999 vol min/aver 0.359! load imb.: force 17.6% pme mesh/force 1.014 Step Time 29841000 59682.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39672e+03 2.45846e+04 1.77248e+04 1.72602e+02 3.36771e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61456e+04 -1.71516e+03 -2.60380e+05 6.03589e+02 -1.45100e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43673e+04 -9.07325e+04 1.04747e+06 2.91005e+02 -9.66278e+01 Constr. rmsd 2.86208e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29841999 vol min/aver 0.372! load imb.: force 11.6% pme mesh/force 1.094 Step Time 29842000 59684.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46550e+03 2.47276e+04 1.78975e+04 1.97143e+02 3.30084e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59850e+04 -1.77538e+03 -2.59684e+05 6.46510e+02 -1.44240e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50289e+04 -8.92106e+04 1.04755e+06 2.94546e+02 1.61550e+02 Constr. rmsd 2.90354e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29842999 vol min/aver 0.371! load imb.: force 14.5% pme mesh/force 1.092 Step Time 29843000 59686.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55574e+03 2.46679e+04 1.78840e+04 2.16550e+02 3.50826e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61912e+04 -2.36214e+03 -2.59265e+05 6.08387e+02 -1.43995e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56444e+04 -8.83508e+04 1.04740e+06 2.97841e+02 -3.10377e+02 Constr. rmsd 2.96146e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 29843999 vol min/aver 0.370! load imb.: force 12.9% pme mesh/force 1.123 Step Time 29844000 59688.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47293e+03 2.45597e+04 1.78568e+04 2.01625e+02 3.38977e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62850e+04 -2.74775e+03 -2.58366e+05 6.08675e+02 -1.43739e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54630e+04 -8.82764e+04 1.04726e+06 2.96870e+02 -6.44157e+02 Constr. rmsd 3.06685e-06 DD step 29844999 vol min/aver 0.380 load imb.: force 8.9% pme mesh/force 1.128 Step Time 29845000 59690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50467e+03 2.39731e+04 1.79689e+04 1.62841e+02 3.57423e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62297e+04 -2.13917e+03 -2.59561e+05 6.31302e+02 -1.44655e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53187e+04 -8.93364e+04 1.04736e+06 2.96098e+02 -2.48796e+01 Constr. rmsd 2.99325e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29845999 vol min/aver 0.375! load imb.: force 8.6% pme mesh/force 1.101 Step Time 29846000 59692.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52728e+03 2.42568e+04 1.79908e+04 2.35228e+02 3.37662e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62881e+04 -1.91688e+03 -2.59366e+05 6.33109e+02 -1.43975e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59666e+04 -8.80087e+04 1.04735e+06 2.99565e+02 1.65437e+02 Constr. rmsd 3.08895e-06 DD step 29846999 vol min/aver 0.361 load imb.: force 10.4% pme mesh/force 1.116 Step Time 29847000 59694.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38003e+03 2.41642e+04 1.78512e+04 2.07665e+02 3.35743e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63262e+04 -2.26627e+03 -2.59741e+05 6.28206e+02 -1.45092e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54415e+04 -8.96505e+04 1.04764e+06 2.96755e+02 -2.36718e+02 Constr. rmsd 3.05044e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29847999 vol min/aver 0.365! load imb.: force 11.0% pme mesh/force 1.087 Step Time 29848000 59696.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54462e+03 2.43627e+04 1.78253e+04 1.97569e+02 3.42309e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63873e+04 -2.68269e+03 -2.59565e+05 6.01049e+02 -1.44906e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49403e+04 -8.99659e+04 1.04775e+06 2.94072e+02 1.53658e+02 Constr. rmsd 2.94960e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29848999 vol min/aver 0.355! load imb.: force 8.7% pme mesh/force 1.097 Step Time 29849000 59698.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57160e+03 2.42044e+04 1.79157e+04 1.69182e+02 3.48352e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64700e+04 -2.78726e+03 -2.58984e+05 6.00860e+02 -1.44356e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52752e+04 -8.90806e+04 1.04780e+06 2.95865e+02 -2.24632e+01 Constr. rmsd 2.92942e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29849999 vol min/aver 0.350! load imb.: force 11.0% pme mesh/force 1.090 Step Time 29850000 59700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51805e+03 2.44354e+04 1.78625e+04 2.05585e+02 3.36099e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63739e+04 -2.34415e+03 -2.59308e+05 6.20640e+02 -1.44276e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52766e+04 -8.89990e+04 1.04790e+06 2.95872e+02 -3.53619e+02 Constr. rmsd 2.95656e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29850999 vol min/aver 0.347! load imb.: force 9.1% pme mesh/force 1.098 Step Time 29851000 59702.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32264e+03 2.45907e+04 1.79860e+04 1.90422e+02 3.39118e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63421e+04 -2.40948e+03 -2.59717e+05 5.95291e+02 -1.44708e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53665e+04 -8.93420e+04 1.04806e+06 2.96353e+02 3.88150e+02 Constr. rmsd 3.01321e-06 DD step 29851999 vol min/aver 0.347 load imb.: force 9.5% pme mesh/force 1.074 Step Time 29852000 59704.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43698e+03 2.43816e+04 1.79884e+04 1.85995e+02 3.44861e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63865e+04 -2.96736e+03 -2.58974e+05 6.14081e+02 -1.44499e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54302e+04 -8.90690e+04 1.04814e+06 2.96694e+02 1.38234e+02 Constr. rmsd 3.00105e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29852999 vol min/aver 0.348! load imb.: force 9.5% pme mesh/force 1.081 Step Time 29853000 59706.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52575e+03 2.42448e+04 1.79585e+04 2.01829e+02 3.49932e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64305e+04 -1.98311e+03 -2.59918e+05 6.09786e+02 -1.44430e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56837e+04 -8.87464e+04 1.04804e+06 2.98051e+02 2.58825e+02 Constr. rmsd 3.00512e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29853999 vol min/aver 0.340! load imb.: force 12.1% pme mesh/force 1.089 Step Time 29854000 59708.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47148e+03 2.43584e+04 1.78722e+04 1.94782e+02 3.44097e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61358e+04 -2.09264e+03 -2.59600e+05 6.17667e+02 -1.44601e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55636e+04 -8.90376e+04 1.04800e+06 2.97408e+02 4.91381e+01 Constr. rmsd 2.92754e-06 DD step 29854999 vol min/aver 0.337 load imb.: force 14.0% pme mesh/force 1.086 Step Time 29855000 59710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45089e+03 2.41132e+04 1.78265e+04 1.96301e+02 3.37042e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63602e+04 -2.58844e+03 -2.59358e+05 6.21211e+02 -1.45007e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53380e+04 -8.96694e+04 1.04791e+06 2.96201e+02 -3.99429e+02 Constr. rmsd 2.99965e-06 DD step 29855999 vol min/aver 0.337 load imb.: force 16.8% pme mesh/force 1.035 Step Time 29856000 59712.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56112e+03 2.43097e+04 1.78058e+04 1.90318e+02 3.41861e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62962e+04 -1.92854e+03 -2.59996e+05 6.09542e+02 -1.44733e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45297e+04 -9.02036e+04 1.04794e+06 2.91874e+02 1.11568e+02 Constr. rmsd 2.88764e-06 DD step 29856999 vol min/aver 0.361 load imb.: force 13.7% pme mesh/force 1.078 Step Time 29857000 59714.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37314e+03 2.46501e+04 1.80494e+04 1.93981e+02 3.49266e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61879e+04 -2.34586e+03 -2.59142e+05 6.52292e+02 -1.43888e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51479e+04 -8.87403e+04 1.04809e+06 2.95183e+02 2.59814e+02 Constr. rmsd 2.88411e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29857999 vol min/aver 0.382! load imb.: force 10.5% pme mesh/force 1.051 Step Time 29858000 59716.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27724e+03 2.44761e+04 1.80568e+04 1.62080e+02 3.47498e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62977e+04 -1.87141e+03 -2.60546e+05 6.12957e+02 -1.45060e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50382e+04 -9.00215e+04 1.04811e+06 2.94596e+02 3.98111e+02 Constr. rmsd 2.91802e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29858999 vol min/aver 0.381! load imb.: force 10.1% pme mesh/force 1.071 Step Time 29859000 59718.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46320e+03 2.42518e+04 1.79395e+04 1.64556e+02 3.46355e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62363e+04 -1.18082e+03 -2.60647e+05 6.07104e+02 -1.44701e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50559e+04 -8.96455e+04 1.04808e+06 2.94691e+02 3.35009e+02 Constr. rmsd 3.00217e-06 DD step 29859999 vol min/aver 0.363 load imb.: force 11.1% pme mesh/force 1.075 Step Time 29860000 59720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43332e+03 2.43827e+04 1.78195e+04 2.08566e+02 3.42185e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64939e+04 -2.33129e+03 -2.59818e+05 6.13498e+02 -1.44776e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50385e+04 -8.97378e+04 1.04809e+06 2.94598e+02 6.59464e+01 Constr. rmsd 2.90688e-06 DD step 29860999 vol min/aver 0.343 load imb.: force 10.8% pme mesh/force 1.093 Step Time 29861000 59722.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48989e+03 2.43152e+04 1.81392e+04 1.96749e+02 3.42699e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62283e+04 -2.05500e+03 -2.59906e+05 6.39165e+02 -1.44526e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48141e+04 -8.97114e+04 1.04819e+06 2.93397e+02 -2.43833e+01 Constr. rmsd 2.97170e-06 DD step 29861999 vol min/aver 0.356 load imb.: force 9.0% pme mesh/force 1.091 Step Time 29862000 59724.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50361e+03 2.48388e+04 1.81002e+04 2.24238e+02 3.43375e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61848e+04 -2.31977e+03 -2.59261e+05 6.53175e+02 -1.43642e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53283e+04 -8.83141e+04 1.04826e+06 2.96149e+02 -4.84814e+02 Constr. rmsd 3.02905e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29862999 vol min/aver 0.329! load imb.: force 10.5% pme mesh/force 1.099 Step Time 29863000 59726.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69686e+03 2.42433e+04 1.78849e+04 1.66334e+02 3.38877e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62129e+04 -1.65997e+03 -2.59470e+05 6.63221e+02 -1.43873e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54935e+04 -8.83798e+04 1.04820e+06 2.97033e+02 1.02002e+02 Constr. rmsd 3.09156e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 29863999 vol min/aver 0.346! load imb.: force 11.9% pme mesh/force 1.072 Step Time 29864000 59728.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43559e+03 2.43560e+04 1.79217e+04 1.76836e+02 3.45099e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63443e+04 -2.41132e+03 -2.59540e+05 5.92172e+02 -1.44674e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53211e+04 -8.93525e+04 1.04834e+06 2.96110e+02 -4.73726e+01 Constr. rmsd 3.03373e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29864999 vol min/aver 0.353! load imb.: force 8.6% pme mesh/force 1.104 Step Time 29865000 59730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39635e+03 2.40451e+04 1.79190e+04 1.45499e+02 3.47195e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63754e+04 -2.05801e+03 -2.59374e+05 5.98780e+02 -1.44480e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45874e+04 -8.98926e+04 1.04841e+06 2.92183e+02 -5.90581e+00 Constr. rmsd 3.00708e-06 DD step 29865999 vol min/aver 0.300 load imb.: force 11.2% pme mesh/force 1.094 Step Time 29866000 59732.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42958e+03 2.39605e+04 1.79556e+04 1.90705e+02 3.40976e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62083e+04 -2.41403e+03 -2.59738e+05 6.47267e+02 -1.45351e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48557e+04 -9.04949e+04 1.04841e+06 2.93619e+02 5.28727e+01 Constr. rmsd 2.91047e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29866999 vol min/aver 0.293! load imb.: force 13.1% pme mesh/force 1.075 Step Time 29867000 59734.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34754e+03 2.42158e+04 1.79443e+04 1.81309e+02 3.30104e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63996e+04 -2.46796e+03 -2.59723e+05 5.95264e+02 -1.45206e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46683e+04 -9.05378e+04 1.04837e+06 2.92616e+02 1.82295e+02 Constr. rmsd 2.97336e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29867999 vol min/aver 0.311! load imb.: force 9.6% pme mesh/force 1.102 Step Time 29868000 59736.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45647e+03 2.44504e+04 1.81289e+04 1.97519e+02 3.49250e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65974e+04 -2.54044e+03 -2.59349e+05 6.38687e+02 -1.43927e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45047e+04 -8.94224e+04 1.04840e+06 2.91741e+02 2.71456e+01 Constr. rmsd 3.10467e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29868999 vol min/aver 0.312! load imb.: force 12.6% pme mesh/force 1.083 Step Time 29869000 59738.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42251e+03 2.45288e+04 1.80389e+04 1.99360e+02 3.43790e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61264e+04 -2.04052e+03 -2.59062e+05 5.85600e+02 -1.43763e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53878e+04 -8.83756e+04 1.04846e+06 2.96467e+02 1.97920e+02 Constr. rmsd 2.95529e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29869999 vol min/aver 0.350! load imb.: force 10.8% pme mesh/force 1.069 Step Time 29870000 59740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49349e+03 2.48565e+04 1.79424e+04 1.79799e+02 3.46160e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61021e+04 -2.21653e+03 -2.59164e+05 6.78797e+02 -1.43665e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58069e+04 -8.78586e+04 1.04866e+06 2.98711e+02 1.41408e+02 Constr. rmsd 3.00359e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29870999 vol min/aver 0.359! load imb.: force 10.3% pme mesh/force 1.086 Step Time 29871000 59742.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33777e+03 2.44846e+04 1.81941e+04 1.68821e+02 3.44387e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63339e+04 -2.83997e+03 -2.59573e+05 5.94898e+02 -1.44855e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44910e+04 -9.03636e+04 1.04877e+06 2.91667e+02 -1.19430e+02 Constr. rmsd 2.89827e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29871999 vol min/aver 0.363! load imb.: force 9.7% pme mesh/force 1.105 Step Time 29872000 59744.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32895e+03 2.42754e+04 1.81258e+04 2.11000e+02 3.41220e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61944e+04 -1.53854e+03 -2.60474e+05 5.82092e+02 -1.44883e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47564e+04 -9.01265e+04 1.04881e+06 2.93088e+02 1.57025e+00 Constr. rmsd 2.79545e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29872999 vol min/aver 0.351! load imb.: force 10.2% pme mesh/force 1.094 Step Time 29873000 59746.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28014e+03 2.41355e+04 1.78348e+04 2.41075e+02 3.37607e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62620e+04 -2.21247e+03 -2.59148e+05 5.91982e+02 -1.44639e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56500e+04 -8.89892e+04 1.04877e+06 2.97871e+02 4.99679e+02 Constr. rmsd 3.09305e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 29873999 vol min/aver 0.338! load imb.: force 11.3% pme mesh/force 1.054 Step Time 29874000 59748.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53148e+03 2.44364e+04 1.80907e+04 1.81449e+02 3.45237e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62448e+04 -2.94625e+03 -2.58440e+05 6.16770e+02 -1.43832e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54881e+04 -8.83444e+04 1.04879e+06 2.97004e+02 -5.28366e+02 Constr. rmsd 3.21352e-06 DD step 29874999 vol min/aver 0.358 load imb.: force 11.3% pme mesh/force 1.097 Step Time 29875000 59750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45333e+03 2.42644e+04 1.78208e+04 1.75331e+02 3.47313e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64484e+04 -2.23969e+03 -2.60202e+05 5.90297e+02 -1.45216e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62483e+04 -8.89673e+04 1.04874e+06 3.01073e+02 -4.85740e+01 Constr. rmsd 3.03999e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29875999 vol min/aver 0.351! load imb.: force 12.6% pme mesh/force 1.079 Step Time 29876000 59752.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47214e+03 2.45041e+04 1.80442e+04 2.13356e+02 3.49627e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62215e+04 -2.58445e+03 -2.59055e+05 5.97875e+02 -1.44090e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54231e+04 -8.86674e+04 1.04880e+06 2.96656e+02 -1.00298e+02 Constr. rmsd 3.05366e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29876999 vol min/aver 0.342! load imb.: force 11.0% pme mesh/force 1.073 Step Time 29877000 59754.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51259e+03 2.41518e+04 1.78303e+04 1.81238e+02 3.44960e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60782e+04 -1.93704e+03 -2.59763e+05 5.90465e+02 -1.44906e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50209e+04 -8.98848e+04 1.04890e+06 2.94504e+02 5.52147e+02 Constr. rmsd 2.99297e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29877999 vol min/aver 0.343! load imb.: force 9.3% pme mesh/force 1.072 Step Time 29878000 59756.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43475e+03 2.41786e+04 1.78065e+04 1.76651e+02 3.47357e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62418e+04 -1.81208e+03 -2.59993e+05 6.26394e+02 -1.44867e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51663e+04 -8.97003e+04 1.04902e+06 2.95282e+02 -3.94562e+00 Constr. rmsd 3.11792e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29878999 vol min/aver 0.351! load imb.: force 10.6% pme mesh/force 1.072 Step Time 29879000 59758.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41315e+03 2.44321e+04 1.79968e+04 1.94609e+02 3.48640e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62492e+04 -2.08656e+03 -2.59986e+05 5.89532e+02 -1.44710e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49734e+04 -8.97369e+04 1.04884e+06 2.94249e+02 2.45185e+01 Constr. rmsd 2.89369e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29879999 vol min/aver 0.353! load imb.: force 12.5% pme mesh/force 1.068 Step Time 29880000 59760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52985e+03 2.46461e+04 1.81453e+04 2.08706e+02 3.46209e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60581e+04 -2.42886e+03 -2.58735e+05 6.49095e+02 -1.43465e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50405e+04 -8.84240e+04 1.04891e+06 2.94609e+02 2.13813e+02 Constr. rmsd 3.02577e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29880999 vol min/aver 0.349! load imb.: force 12.4% pme mesh/force 1.074 Step Time 29881000 59762.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37539e+03 2.42952e+04 1.78349e+04 2.04712e+02 3.50040e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59651e+04 -1.84229e+03 -2.59453e+05 6.19136e+02 -1.44501e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52192e+04 -8.92814e+04 1.04882e+06 2.95565e+02 1.45907e+02 Constr. rmsd 3.06964e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29881999 vol min/aver 0.339! load imb.: force 11.9% pme mesh/force 1.151 Step Time 29882000 59764.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53659e+03 2.45224e+04 1.79591e+04 1.81181e+02 3.47845e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61660e+04 -2.85194e+03 -2.58403e+05 6.10595e+02 -1.43801e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49059e+04 -8.88950e+04 1.04892e+06 2.93888e+02 -2.21433e+02 Constr. rmsd 2.96786e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29882999 vol min/aver 0.334! load imb.: force 12.1% pme mesh/force 1.108 Step Time 29883000 59766.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51296e+03 2.42704e+04 1.79445e+04 1.88171e+02 3.37157e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56188e+04 -2.46216e+03 -2.58404e+05 5.93303e+02 -1.44366e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53631e+04 -8.90029e+04 1.04885e+06 2.96335e+02 -7.57944e+02 Constr. rmsd 3.05077e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29883999 vol min/aver 0.328! load imb.: force 10.2% pme mesh/force 1.094 Step Time 29884000 59768.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59901e+03 2.45715e+04 1.77979e+04 1.94385e+02 3.35476e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56206e+04 -2.46676e+03 -2.59182e+05 5.99914e+02 -1.44911e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56965e+04 -8.92147e+04 1.04877e+06 2.98119e+02 -4.71802e+02 Constr. rmsd 2.97229e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29884999 vol min/aver 0.322! load imb.: force 12.5% pme mesh/force 1.046 Step Time 29885000 59770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60940e+03 2.42372e+04 1.79765e+04 1.92434e+02 3.35476e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60675e+04 -2.12148e+03 -2.59072e+05 5.86986e+02 -1.44169e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52961e+04 -8.88727e+04 1.04900e+06 2.95976e+02 -2.97874e+02 Constr. rmsd 2.95251e-06 DD step 29885999 vol min/aver 0.312 load imb.: force 8.8% pme mesh/force 1.072 Step Time 29886000 59772.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29969e+03 2.42242e+04 1.79955e+04 1.79276e+02 3.51330e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58807e+04 -1.76679e+03 -2.59878e+05 6.19243e+02 -1.44933e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50208e+04 -8.99119e+04 1.04904e+06 2.94503e+02 5.13470e+02 Constr. rmsd 2.89510e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29886999 vol min/aver 0.323! load imb.: force 9.9% pme mesh/force 1.073 Step Time 29887000 59774.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47103e+03 2.45761e+04 1.80506e+04 1.75546e+02 3.41280e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58403e+04 -2.03193e+03 -2.58997e+05 6.13106e+02 -1.43890e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50636e+04 -8.88261e+04 1.04910e+06 2.94732e+02 -2.52772e+02 Constr. rmsd 2.90899e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29887999 vol min/aver 0.303! load imb.: force 9.9% pme mesh/force 1.077 Step Time 29888000 59776.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47119e+03 2.41760e+04 1.81181e+04 1.76916e+02 3.42948e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59186e+04 -2.04059e+03 -2.59171e+05 6.55172e+02 -1.44266e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50509e+04 -8.92149e+04 1.04913e+06 2.94664e+02 1.03946e+02 Constr. rmsd 3.08597e-06 DD step 29888999 vol min/aver 0.342 load imb.: force 7.7% pme mesh/force 1.096 Step Time 29889000 59778.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52674e+03 2.42897e+04 1.81866e+04 1.89698e+02 3.41482e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59250e+04 -1.92865e+03 -2.59354e+05 6.23613e+02 -1.44126e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50129e+04 -8.91132e+04 1.04928e+06 2.94461e+02 -2.01327e+02 Constr. rmsd 2.95278e-06 DD step 29889999 vol min/aver 0.335 load imb.: force 10.6% pme mesh/force 1.089 Step Time 29890000 59780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55546e+03 2.48024e+04 1.79075e+04 1.91468e+02 3.34247e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57505e+04 -2.36250e+03 -2.58751e+05 5.85230e+02 -1.43979e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52267e+04 -8.87522e+04 1.04925e+06 2.95605e+02 -6.96169e+01 Constr. rmsd 2.98647e-06 DD step 29890999 vol min/aver 0.337 load imb.: force 10.9% pme mesh/force 1.077 Step Time 29891000 59782.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49512e+03 2.44268e+04 1.80394e+04 1.98479e+02 3.47219e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59094e+04 -2.35192e+03 -2.58927e+05 5.79367e+02 -1.44158e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53761e+04 -8.87821e+04 1.04932e+06 2.96405e+02 9.49121e+01 Constr. rmsd 3.00180e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29891999 vol min/aver 0.326! load imb.: force 11.1% pme mesh/force 1.133 Step Time 29892000 59784.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45403e+03 2.42732e+04 1.80942e+04 1.93383e+02 3.38831e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56562e+04 -2.09235e+03 -2.59418e+05 6.00255e+02 -1.44850e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50004e+04 -8.98501e+04 1.04953e+06 2.94394e+02 7.08406e+01 Constr. rmsd 2.99275e-06 DD step 29892999 vol min/aver 0.333 load imb.: force 12.3% pme mesh/force 1.087 Step Time 29893000 59786.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55363e+03 2.41206e+04 1.80366e+04 2.09134e+02 3.36961e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57218e+04 -2.93143e+03 -2.59063e+05 6.05471e+02 -1.45378e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50572e+04 -9.03204e+04 1.04948e+06 2.94698e+02 -8.53030e+02 Constr. rmsd 3.00126e-06 DD step 29893999 vol min/aver 0.332 load imb.: force 9.8% pme mesh/force 1.102 Step Time 29894000 59788.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58414e+03 2.45333e+04 1.81525e+04 1.79251e+02 3.42749e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59706e+04 -2.10491e+03 -2.59781e+05 6.33507e+02 -1.44405e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54905e+04 -8.89144e+04 1.04959e+06 2.97017e+02 -3.85853e+02 Constr. rmsd 3.01232e-06 DD step 29894999 vol min/aver 0.344 load imb.: force 14.3% pme mesh/force 1.047 Step Time 29895000 59790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28933e+03 2.44839e+04 1.78817e+04 1.97044e+02 3.40400e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59436e+04 -2.38744e+03 -2.59182e+05 5.95902e+02 -1.44774e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53885e+04 -8.93850e+04 1.04967e+06 2.96471e+02 -4.85193e+02 Constr. rmsd 3.03340e-06 DD step 29895999 vol min/aver 0.331 load imb.: force 12.6% pme mesh/force 1.069 Step Time 29896000 59792.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56570e+03 2.40946e+04 1.80073e+04 2.07032e+02 3.46917e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60248e+04 -2.09086e+03 -2.59721e+05 6.37309e+02 -1.44806e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59580e+04 -8.88478e+04 1.04967e+06 2.99519e+02 2.65794e+02 Constr. rmsd 3.07850e-06 DD step 29896999 vol min/aver 0.336 load imb.: force 8.0% pme mesh/force 1.058 Step Time 29897000 59794.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64676e+03 2.38660e+04 1.80024e+04 2.16900e+02 3.53766e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62061e+04 -9.59617e+02 -2.60608e+05 6.38129e+02 -1.44454e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51363e+04 -8.93173e+04 1.04959e+06 2.95121e+02 5.29087e+02 Constr. rmsd 2.92489e-06 DD step 29897999 vol min/aver 0.331 load imb.: force 9.9% pme mesh/force 1.074 Step Time 29898000 59796.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41341e+03 2.44373e+04 1.80359e+04 1.62512e+02 3.47026e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58831e+04 -1.95908e+03 -2.59560e+05 6.30087e+02 -1.44486e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54138e+04 -8.90724e+04 1.04956e+06 2.96607e+02 3.19870e+01 Constr. rmsd 2.93969e-06 DD step 29898999 vol min/aver 0.333 load imb.: force 10.7% pme mesh/force 1.062 Step Time 29899000 59798.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39280e+03 2.44904e+04 1.80853e+04 1.65771e+02 3.47504e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58533e+04 -2.27146e+03 -2.59383e+05 6.07846e+02 -1.44584e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51686e+04 -8.94153e+04 1.04958e+06 2.95294e+02 -1.93860e+02 Constr. rmsd 3.04537e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29899999 vol min/aver 0.356! load imb.: force 8.5% pme mesh/force 1.063 Step Time 29900000 59800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50787e+03 2.41537e+04 1.81922e+04 1.95417e+02 3.47785e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59744e+04 -1.94438e+03 -2.59669e+05 6.15085e+02 -1.44497e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52196e+04 -8.92778e+04 1.04973e+06 2.95567e+02 3.89917e+02 Constr. rmsd 3.04052e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29900999 vol min/aver 0.382! load imb.: force 8.5% pme mesh/force 1.097 Step Time 29901000 59802.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59777e+03 2.40745e+04 1.82316e+04 1.62802e+02 3.47291e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59912e+04 -2.20484e+03 -2.59329e+05 6.24201e+02 -1.44379e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59193e+04 -8.84594e+04 1.04977e+06 2.99312e+02 -3.12089e+02 Constr. rmsd 3.09439e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29901999 vol min/aver 0.367! load imb.: force 12.2% pme mesh/force 1.039 Step Time 29902000 59804.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65485e+03 2.44878e+04 1.79960e+04 1.93875e+02 3.42639e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60554e+04 -2.32238e+03 -2.59141e+05 6.11545e+02 -1.44038e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54361e+04 -8.86018e+04 1.04995e+06 2.96726e+02 -5.96686e+01 Constr. rmsd 2.96478e-06 DD step 29902999 vol min/aver 0.364 load imb.: force 9.9% pme mesh/force 1.116 Step Time 29903000 59806.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51860e+03 2.45450e+04 1.79949e+04 1.62525e+02 3.57012e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63287e+04 -3.08323e+03 -2.57922e+05 6.48711e+02 -1.43237e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57118e+04 -8.75254e+04 1.04982e+06 2.98201e+02 9.93132e+01 Constr. rmsd 2.94748e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29903999 vol min/aver 0.381! load imb.: force 10.0% pme mesh/force 1.045 Step Time 29904000 59808.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70571e+03 2.43540e+04 1.80065e+04 1.43941e+02 3.46459e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60669e+04 -2.25772e+03 -2.59791e+05 6.12026e+02 -1.44696e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52271e+04 -8.94684e+04 1.05004e+06 2.95607e+02 -5.25409e+01 Constr. rmsd 2.94225e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29904999 vol min/aver 0.363! load imb.: force 10.3% pme mesh/force 1.122 Step Time 29905000 59810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33954e+03 2.42232e+04 1.81206e+04 1.94661e+02 3.42375e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58673e+04 -2.49835e+03 -2.59033e+05 6.12727e+02 -1.44750e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50150e+04 -8.97348e+04 1.05005e+06 2.94472e+02 1.82319e+01 Constr. rmsd 2.98864e-06 DD step 29905999 vol min/aver 0.361 load imb.: force 12.9% pme mesh/force 1.071 Step Time 29906000 59812.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51952e+03 2.43844e+04 1.80631e+04 2.03872e+02 3.46409e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58905e+04 -2.42392e+03 -2.58989e+05 6.01176e+02 -1.44287e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50896e+04 -8.91969e+04 1.04999e+06 2.94871e+02 -4.76213e+01 Constr. rmsd 2.94227e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29906999 vol min/aver 0.371! load imb.: force 11.8% pme mesh/force 1.101 Step Time 29907000 59814.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58621e+03 2.42553e+04 1.79310e+04 1.78126e+02 3.55289e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61248e+04 -1.81512e+03 -2.59525e+05 6.26161e+02 -1.44086e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57073e+04 -8.83786e+04 1.04993e+06 2.98177e+02 1.49546e+02 Constr. rmsd 2.91444e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29907999 vol min/aver 0.367! load imb.: force 9.9% pme mesh/force 1.072 Step Time 29908000 59816.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59917e+03 2.46950e+04 1.79069e+04 1.96839e+02 3.41151e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59056e+04 -2.30981e+03 -2.59013e+05 6.07984e+02 -1.43999e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55091e+04 -8.84901e+04 1.04993e+06 2.97117e+02 -2.55582e+01 Constr. rmsd 2.92300e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29908999 vol min/aver 0.374! load imb.: force 10.2% pme mesh/force 1.081 Step Time 29909000 59818.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49632e+03 2.46823e+04 1.78719e+04 2.32990e+02 3.34899e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58964e+04 -2.46377e+03 -2.58240e+05 5.98173e+02 -1.43577e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53639e+04 -8.82134e+04 1.04987e+06 2.96339e+02 -5.48718e+02 Constr. rmsd 2.99158e-06 DD step 29909999 vol min/aver 0.365 load imb.: force 10.9% pme mesh/force 1.068 Step Time 29910000 59820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58328e+03 2.46397e+04 1.77876e+04 2.11076e+02 3.38505e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59559e+04 -2.19334e+03 -2.58481e+05 5.77755e+02 -1.43534e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59936e+04 -8.75406e+04 1.04979e+06 2.99710e+02 -9.84321e+01 Constr. rmsd 2.99089e-06 DD step 29910999 vol min/aver 0.355 load imb.: force 8.6% pme mesh/force 1.059 Step Time 29911000 59822.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49157e+03 2.41523e+04 1.80489e+04 1.73543e+02 3.43285e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59500e+04 -1.90427e+03 -2.59339e+05 6.10598e+02 -1.44383e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56669e+04 -8.87162e+04 1.04981e+06 2.97961e+02 -2.43395e+02 Constr. rmsd 2.98488e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29911999 vol min/aver 0.341! load imb.: force 9.8% pme mesh/force 1.056 Step Time 29912000 59824.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45455e+03 2.42849e+04 1.80926e+04 2.02568e+02 3.51646e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59058e+04 -2.84818e+03 -2.57529e+05 6.77108e+02 -1.43243e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54559e+04 -8.77869e+04 1.04964e+06 2.96832e+02 -8.52987e+01 Constr. rmsd 3.05454e-06 DD step 29912999 vol min/aver 0.325 load imb.: force 11.1% pme mesh/force 1.071 Step Time 29913000 59826.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51089e+03 2.42472e+04 1.79839e+04 1.74714e+02 3.51959e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60275e+04 -2.38692e+03 -2.58159e+05 6.43111e+02 -1.43439e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53974e+04 -8.80420e+04 1.04977e+06 2.96519e+02 5.91500e+01 Constr. rmsd 3.00512e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29913999 vol min/aver 0.341! load imb.: force 9.9% pme mesh/force 1.110 Step Time 29914000 59828.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42379e+03 2.45674e+04 1.80434e+04 1.96482e+02 3.54486e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59709e+04 -2.66153e+03 -2.58164e+05 6.07973e+02 -1.43470e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56797e+04 -8.77905e+04 1.04998e+06 2.98030e+02 -2.27267e+02 Constr. rmsd 3.09952e-06 DD step 29914999 vol min/aver 0.345 load imb.: force 10.6% pme mesh/force 1.092 Step Time 29915000 59830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48396e+03 2.39851e+04 1.81321e+04 1.91448e+02 3.48477e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58694e+04 -2.22741e+03 -2.59577e+05 6.05360e+02 -1.45052e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58571e+04 -8.91949e+04 1.05019e+06 2.98979e+02 3.45805e+02 Constr. rmsd 2.99222e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29915999 vol min/aver 0.358! load imb.: force 10.3% pme mesh/force 1.127 Step Time 29916000 59832.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44889e+03 2.42710e+04 1.81643e+04 1.81059e+02 3.54326e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58793e+04 -2.30445e+03 -2.59077e+05 6.59469e+02 -1.44234e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52973e+04 -8.89365e+04 1.05029e+06 2.95983e+02 2.61502e+02 Constr. rmsd 3.09975e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29916999 vol min/aver 0.363! load imb.: force 11.0% pme mesh/force 1.067 Step Time 29917000 59834.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44865e+03 2.43598e+04 1.80474e+04 2.00908e+02 3.52962e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56526e+04 -3.03181e+03 -2.58190e+05 6.33945e+02 -1.44349e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46935e+04 -8.96551e+04 1.05037e+06 2.92751e+02 7.08060e+01 Constr. rmsd 3.00083e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29917999 vol min/aver 0.339! load imb.: force 10.8% pme mesh/force 1.122 Step Time 29918000 59836.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40859e+03 2.41343e+04 1.80073e+04 1.89224e+02 3.53598e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61425e+04 -1.75860e+03 -2.60504e+05 6.12729e+02 -1.45232e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52443e+04 -8.99875e+04 1.05039e+06 2.95699e+02 3.07700e+02 Constr. rmsd 3.02875e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29918999 vol min/aver 0.339! load imb.: force 10.8% pme mesh/force 1.078 Step Time 29919000 59838.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34702e+03 2.38291e+04 1.81249e+04 2.07497e+02 3.57002e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60397e+04 -2.83756e+03 -2.58738e+05 6.34723e+02 -1.44822e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44956e+04 -9.03268e+04 1.05041e+06 2.91692e+02 -9.19854e+01 Constr. rmsd 2.96989e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29919999 vol min/aver 0.352! load imb.: force 10.7% pme mesh/force 1.098 Step Time 29920000 59840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45016e+03 2.46828e+04 1.80011e+04 1.79836e+02 3.37619e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60142e+04 -2.66814e+03 -2.58894e+05 5.68693e+02 -1.44289e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49432e+04 -8.93454e+04 1.05051e+06 2.94088e+02 -4.05419e+01 Constr. rmsd 2.80517e-06 DD step 29920999 vol min/aver 0.351 load imb.: force 9.5% pme mesh/force 1.102 Step Time 29921000 59842.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34402e+03 2.46191e+04 1.79408e+04 2.27214e+02 3.44046e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59643e+04 -1.78116e+03 -2.59677e+05 6.32759e+02 -1.44290e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55066e+04 -8.87834e+04 1.05038e+06 2.97103e+02 3.18723e+02 Constr. rmsd 2.94539e-06 DD step 29921999 vol min/aver 0.362 load imb.: force 11.0% pme mesh/force 1.108 Step Time 29922000 59844.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56158e+03 2.44817e+04 1.81010e+04 1.72799e+02 3.37559e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59059e+04 -2.52177e+03 -2.58780e+05 6.34712e+02 -1.44068e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52636e+04 -8.88045e+04 1.05042e+06 2.95803e+02 -2.33520e+02 Constr. rmsd 3.18712e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 29922999 vol min/aver 0.348! load imb.: force 11.5% pme mesh/force 1.084 Step Time 29923000 59846.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34286e+03 2.43378e+04 1.78753e+04 2.10078e+02 3.50182e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61280e+04 -2.27363e+03 -2.58957e+05 6.24030e+02 -1.44211e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56084e+04 -8.86024e+04 1.05049e+06 2.97648e+02 1.31334e+02 Constr. rmsd 3.17148e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29923999 vol min/aver 0.363! load imb.: force 11.9% pme mesh/force 1.107 Step Time 29924000 59848.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45282e+03 2.41697e+04 1.79345e+04 1.78437e+02 3.66929e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59969e+04 -2.17737e+03 -2.59247e+05 6.07738e+02 -1.44415e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59877e+04 -8.84270e+04 1.05049e+06 2.99678e+02 5.82390e+02 Constr. rmsd 3.13582e-06 DD step 29924999 vol min/aver 0.362 load imb.: force 9.1% pme mesh/force 1.120 Step Time 29925000 59850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33272e+03 2.43235e+04 1.81779e+04 1.74150e+02 3.49509e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59331e+04 -2.53596e+03 -2.58865e+05 6.34547e+02 -1.44330e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51087e+04 -8.92211e+04 1.05060e+06 2.94973e+02 2.56166e+01 Constr. rmsd 2.95038e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29925999 vol min/aver 0.356! load imb.: force 11.5% pme mesh/force 1.074 Step Time 29926000 59852.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33068e+03 2.41852e+04 1.80126e+04 1.87964e+02 3.53865e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60452e+04 -2.55474e+03 -2.59107e+05 6.12568e+02 -1.44749e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54503e+04 -8.92990e+04 1.05074e+06 2.96802e+02 3.18404e+02 Constr. rmsd 2.92986e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29926999 vol min/aver 0.361! load imb.: force 8.6% pme mesh/force 1.106 Step Time 29927000 59854.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33126e+03 2.40602e+04 1.78381e+04 2.02961e+02 3.40934e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59132e+04 -2.39818e+03 -2.59117e+05 5.71749e+02 -1.45188e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49792e+04 -9.02088e+04 1.05058e+06 2.94280e+02 4.51506e-01 Constr. rmsd 2.84814e-06 DD step 29927999 vol min/aver 0.358 load imb.: force 11.3% pme mesh/force 1.100 Step Time 29928000 59856.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54177e+03 2.37996e+04 1.81003e+04 1.63172e+02 3.56127e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59585e+04 -2.45478e+03 -2.58725e+05 6.10849e+02 -1.44444e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49905e+04 -8.94535e+04 1.05064e+06 2.94341e+02 -2.02381e+02 Constr. rmsd 2.89808e-06 DD step 29928999 vol min/aver 0.337 load imb.: force 10.4% pme mesh/force 1.112 Step Time 29929000 59858.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63412e+03 2.41151e+04 1.79387e+04 1.92227e+02 3.50928e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59975e+04 -3.01241e+03 -2.58263e+05 6.65900e+02 -1.44223e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58233e+04 -8.83995e+04 1.05062e+06 2.98799e+02 -2.67289e+02 Constr. rmsd 3.11095e-06 DD step 29929999 vol min/aver 0.332 load imb.: force 10.0% pme mesh/force 1.104 Step Time 29930000 59860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38694e+03 2.42372e+04 1.80625e+04 1.74797e+02 3.41267e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57552e+04 -2.20690e+03 -2.59038e+05 6.20674e+02 -1.44595e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50784e+04 -8.95165e+04 1.05067e+06 2.94811e+02 -1.73875e+02 Constr. rmsd 2.91939e-06 DD step 29930999 vol min/aver 0.343 load imb.: force 11.0% pme mesh/force 1.090 Step Time 29931000 59862.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48857e+03 2.38960e+04 1.81435e+04 1.84934e+02 3.48935e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58788e+04 -2.93379e+03 -2.58131e+05 5.96635e+02 -1.44386e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52701e+04 -8.91164e+04 1.05063e+06 2.95837e+02 -1.05944e+02 Constr. rmsd 3.14251e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 29931999 vol min/aver 0.357! load imb.: force 9.8% pme mesh/force 1.125 Step Time 29932000 59864.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46936e+03 2.43322e+04 1.79878e+04 1.84957e+02 3.48012e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58838e+04 -2.68089e+03 -2.58171e+05 6.08299e+02 -1.43906e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49500e+04 -8.89556e+04 1.05058e+06 2.94124e+02 5.41775e+01 Constr. rmsd 2.96532e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29932999 vol min/aver 0.361! load imb.: force 8.0% pme mesh/force 1.125 Step Time 29933000 59866.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41726e+03 2.44088e+04 1.80316e+04 1.77666e+02 3.44652e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59210e+04 -2.11640e+03 -2.58927e+05 6.10742e+02 -1.44030e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.39026e+04 -9.01273e+04 1.05065e+06 2.88518e+02 5.26952e+01 Constr. rmsd 2.90891e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29933999 vol min/aver 0.339! load imb.: force 9.5% pme mesh/force 1.111 Step Time 29934000 59868.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48541e+03 2.42588e+04 1.80197e+04 1.49404e+02 3.41928e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58453e+04 -2.03100e+03 -2.59327e+05 6.11620e+02 -1.44568e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45036e+04 -9.00644e+04 1.05065e+06 2.91735e+02 1.41285e+01 Constr. rmsd 2.98572e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29934999 vol min/aver 0.336! load imb.: force 11.1% pme mesh/force 1.081 Step Time 29935000 59870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67326e+03 2.43349e+04 1.79354e+04 1.90844e+02 3.34592e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59595e+04 -3.07778e+03 -2.58030e+05 5.90181e+02 -1.44077e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52360e+04 -8.88413e+04 1.05076e+06 2.95655e+02 -8.11331e+02 Constr. rmsd 3.04695e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29935999 vol min/aver 0.347! load imb.: force 10.8% pme mesh/force 1.084 Step Time 29936000 59872.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45692e+03 2.42485e+04 1.82224e+04 2.04852e+02 3.47815e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58071e+04 -2.15495e+03 -2.58896e+05 6.11605e+02 -1.44021e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47918e+04 -8.92295e+04 1.05094e+06 2.93277e+02 1.22632e+02 Constr. rmsd 3.02979e-06 DD step 29936999 vol min/aver 0.352 load imb.: force 10.8% pme mesh/force 1.148 Step Time 29937000 59874.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46433e+03 2.44570e+04 1.80306e+04 1.60904e+02 3.52884e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61228e+04 -2.54382e+03 -2.59642e+05 6.15668e+02 -1.44806e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55515e+04 -8.92540e+04 1.05098e+06 2.97344e+02 -1.98008e+02 Constr. rmsd 3.04795e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29937999 vol min/aver 0.341! load imb.: force 9.6% pme mesh/force 1.144 Step Time 29938000 59876.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54930e+03 2.39961e+04 1.80210e+04 1.42896e+02 3.35199e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57155e+04 -2.17710e+03 -2.59087e+05 6.09316e+02 -1.44878e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55468e+04 -8.93316e+04 1.05102e+06 2.97318e+02 -1.34313e+02 Constr. rmsd 3.05784e-06 DD step 29938999 vol min/aver 0.350 load imb.: force 9.1% pme mesh/force 1.131 Step Time 29939000 59878.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35808e+03 2.37673e+04 1.79227e+04 1.67986e+02 3.40712e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60472e+04 -2.29252e+03 -2.59537e+05 6.29972e+02 -1.45529e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58011e+04 -8.97281e+04 1.05110e+06 2.98679e+02 1.13277e+02 Constr. rmsd 3.07053e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 29939999 vol min/aver 0.339! load imb.: force 10.1% pme mesh/force 1.137 Step Time 29940000 59880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48311e+03 2.38474e+04 1.82579e+04 2.06750e+02 3.52928e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59564e+04 -2.69338e+03 -2.58694e+05 5.80425e+02 -1.44526e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50670e+04 -8.94589e+04 1.05112e+06 2.94750e+02 -2.80181e+02 Constr. rmsd 3.12907e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29940999 vol min/aver 0.348! load imb.: force 15.9% pme mesh/force 1.104 Step Time 29941000 59882.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71139e+03 2.45154e+04 1.79502e+04 1.80233e+02 3.56412e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57540e+04 -2.32139e+03 -2.58785e+05 6.38936e+02 -1.43792e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53870e+04 -8.84046e+04 1.05121e+06 2.96463e+02 -8.70140e+00 Constr. rmsd 3.06614e-06 DD step 29941999 vol min/aver 0.344 load imb.: force 8.6% pme mesh/force 1.135 Step Time 29942000 59884.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28499e+03 2.48112e+04 1.82129e+04 1.90988e+02 3.48172e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59154e+04 -2.60833e+03 -2.58097e+05 6.27671e+02 -1.43181e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53160e+04 -8.78649e+04 1.05109e+06 2.96083e+02 -6.24263e+01 Constr. rmsd 3.02971e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29942999 vol min/aver 0.336! load imb.: force 10.4% pme mesh/force 1.140 Step Time 29943000 59886.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27409e+03 2.44121e+04 1.81223e+04 1.61706e+02 3.47080e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58083e+04 -2.75207e+03 -2.58912e+05 5.90397e+02 -1.44824e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60108e+04 -8.88137e+04 1.05121e+06 2.99802e+02 2.54707e+02 Constr. rmsd 2.99673e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29943999 vol min/aver 0.332! load imb.: force 9.1% pme mesh/force 1.131 Step Time 29944000 59888.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48361e+03 2.42324e+04 1.80301e+04 2.03439e+02 3.45128e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57915e+04 -1.76914e+03 -2.59426e+05 6.12727e+02 -1.44390e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50850e+04 -8.93054e+04 1.05113e+06 2.94847e+02 5.60304e+01 Constr. rmsd 2.97204e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29944999 vol min/aver 0.322! load imb.: force 14.1% pme mesh/force 1.095 Step Time 29945000 59890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44046e+03 2.45059e+04 1.81298e+04 2.10635e+02 3.38195e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58529e+04 -2.41274e+03 -2.59513e+05 5.93310e+02 -1.44811e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54817e+04 -8.93291e+04 1.05129e+06 2.96970e+02 2.02719e+02 Constr. rmsd 2.92906e-06 DD step 29945999 vol min/aver 0.358 load imb.: force 9.8% pme mesh/force 1.124 Step Time 29946000 59892.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43036e+03 2.37485e+04 1.80591e+04 1.69137e+02 3.46698e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57473e+04 -2.32285e+03 -2.59013e+05 6.26289e+02 -1.45089e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53609e+04 -8.97276e+04 1.05140e+06 2.96324e+02 3.91211e+02 Constr. rmsd 2.98284e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29946999 vol min/aver 0.342! load imb.: force 9.2% pme mesh/force 1.129 Step Time 29947000 59894.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38021e+03 2.39609e+04 1.80696e+04 1.62926e+02 3.57524e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58711e+04 -1.96731e+03 -2.59531e+05 5.81897e+02 -1.44896e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48139e+04 -9.00826e+04 1.05138e+06 2.93395e+02 2.62721e+02 Constr. rmsd 2.99595e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29947999 vol min/aver 0.345! load imb.: force 12.5% pme mesh/force 1.101 Step Time 29948000 59896.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41597e+03 2.44105e+04 1.79466e+04 1.85435e+02 3.47353e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56350e+04 -2.51523e+03 -2.58799e+05 6.15262e+02 -1.44632e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52552e+04 -8.93764e+04 1.05152e+06 2.95758e+02 2.21937e+02 Constr. rmsd 3.04537e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 29948999 vol min/aver 0.352! load imb.: force 13.3% pme mesh/force 1.016 Step Time 29949000 59898.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50217e+03 2.43565e+04 1.80567e+04 2.09758e+02 3.50744e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56383e+04 -2.90476e+03 -2.58265e+05 6.55653e+02 -1.44243e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61743e+04 -8.80692e+04 1.05154e+06 3.00677e+02 -2.19467e+01 Constr. rmsd 3.03115e-06 DD step 29949999 vol min/aver 0.333 load imb.: force 10.3% pme mesh/force 1.113 Step Time 29950000 59900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50129e+03 2.43928e+04 1.81362e+04 1.61946e+02 3.32884e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58034e+04 -2.58180e+03 -2.58268e+05 6.26875e+02 -1.43899e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62876e+04 -8.76112e+04 1.05160e+06 3.01284e+02 -2.86610e+02 Constr. rmsd 3.00859e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29950999 vol min/aver 0.353! load imb.: force 9.2% pme mesh/force 1.129 Step Time 29951000 59902.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52160e+03 2.41691e+04 1.81239e+04 1.80392e+02 3.48009e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59441e+04 -2.40237e+03 -2.58818e+05 5.97944e+02 -1.44203e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53794e+04 -8.88237e+04 1.05160e+06 2.96422e+02 -1.45558e+02 Constr. rmsd 3.04797e-06 DD step 29951999 vol min/aver 0.359 load imb.: force 10.2% pme mesh/force 1.122 Step Time 29952000 59904.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42997e+03 2.44074e+04 1.80524e+04 1.71724e+02 3.52361e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57398e+04 -2.24018e+03 -2.58672e+05 6.48056e+02 -1.43939e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54829e+04 -8.84566e+04 1.05162e+06 2.96976e+02 4.36458e+02 Constr. rmsd 2.98851e-06 DD step 29952999 vol min/aver 0.337 load imb.: force 11.4% pme mesh/force 1.117 Step Time 29953000 59906.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49006e+03 2.42115e+04 1.81254e+04 1.87037e+02 3.42778e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54755e+04 -2.40002e+03 -2.58847e+05 5.97919e+02 -1.44732e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47252e+04 -9.00068e+04 1.05181e+06 2.92920e+02 -6.67914e+01 Constr. rmsd 2.86849e-06 DD step 29953999 vol min/aver 0.343 load imb.: force 11.1% pme mesh/force 1.112 Step Time 29954000 59908.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49946e+03 2.38372e+04 1.80833e+04 2.19843e+02 3.48642e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54631e+04 -2.41770e+03 -2.58719e+05 5.99911e+02 -1.44947e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48443e+04 -9.01028e+04 1.05190e+06 2.93558e+02 2.03717e+02 Constr. rmsd 2.95310e-06 DD step 29954999 vol min/aver 0.358 load imb.: force 10.6% pme mesh/force 1.070 Step Time 29955000 59910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47147e+03 2.42620e+04 1.79011e+04 1.57711e+02 3.44249e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57539e+04 -3.01290e+03 -2.58842e+05 5.83318e+02 -1.45283e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54477e+04 -8.98350e+04 1.05195e+06 2.96788e+02 -1.06290e+02 Constr. rmsd 2.98562e-06 DD step 29955999 vol min/aver 0.349 load imb.: force 10.2% pme mesh/force 1.123 Step Time 29956000 59912.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44374e+03 2.38274e+04 1.80424e+04 2.18832e+02 3.52270e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57494e+04 -1.98242e+03 -2.59955e+05 6.34805e+02 -1.45498e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.36934e+04 -9.18048e+04 1.05191e+06 2.87398e+02 2.13315e+02 Constr. rmsd 2.87245e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 29956999 vol min/aver 0.326! load imb.: force 10.8% pme mesh/force 1.082 Step Time 29957000 59914.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37824e+03 2.40109e+04 1.79013e+04 1.55414e+02 3.47047e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56857e+04 -2.38435e+03 -2.59349e+05 6.07708e+02 -1.45523e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48425e+04 -9.06809e+04 1.05185e+06 2.93549e+02 1.83902e+02 Constr. rmsd 2.97992e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29957999 vol min/aver 0.345! load imb.: force 9.8% pme mesh/force 1.066 Step Time 29958000 59916.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43551e+03 2.39794e+04 1.81412e+04 2.41268e+02 3.42751e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55622e+04 -2.52671e+03 -2.58981e+05 6.06295e+02 -1.45114e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53227e+04 -8.97916e+04 1.05191e+06 2.96119e+02 -8.36090e+01 Constr. rmsd 3.03007e-06 DD step 29958999 vol min/aver 0.317 load imb.: force 10.1% pme mesh/force 1.126 Step Time 29959000 59918.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48228e+03 2.41995e+04 1.81165e+04 1.43499e+02 3.49214e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57445e+04 -2.14241e+03 -2.59714e+05 5.90134e+02 -1.45088e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50056e+04 -9.00827e+04 1.05192e+06 2.94422e+02 -1.39422e+02 Constr. rmsd 3.07920e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29959999 vol min/aver 0.318! load imb.: force 11.3% pme mesh/force 1.056 Step Time 29960000 59920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33737e+03 2.39196e+04 1.81809e+04 2.25236e+02 3.50962e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55905e+04 -2.72085e+03 -2.59082e+05 6.52417e+02 -1.45387e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51818e+04 -9.02055e+04 1.05205e+06 2.95365e+02 -1.43425e+01 Constr. rmsd 3.07197e-06 DD step 29960999 vol min/aver 0.325 load imb.: force 8.5% pme mesh/force 1.116 Step Time 29961000 59922.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57448e+03 2.38588e+04 1.80860e+04 1.90199e+02 3.48928e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58261e+04 -2.07112e+03 -2.59291e+05 5.81208e+02 -1.44756e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51390e+04 -8.96175e+04 1.05205e+06 2.95135e+02 3.10152e+01 Constr. rmsd 2.94466e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29961999 vol min/aver 0.330! load imb.: force 14.1% pme mesh/force 1.063 Step Time 29962000 59924.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57753e+03 2.42910e+04 1.82431e+04 2.04282e+02 3.49694e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57869e+04 -1.69879e+03 -2.59437e+05 6.27982e+02 -1.43908e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55761e+04 -8.83315e+04 1.05203e+06 2.97475e+02 -3.84781e+02 Constr. rmsd 3.00542e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29962999 vol min/aver 0.309! load imb.: force 13.3% pme mesh/force 1.085 Step Time 29963000 59926.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55374e+03 2.46096e+04 1.81189e+04 1.78539e+02 3.56227e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57484e+04 -2.29663e+03 -2.58942e+05 5.96993e+02 -1.43870e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53328e+04 -8.85369e+04 1.05211e+06 2.96173e+02 3.52255e+02 Constr. rmsd 3.00665e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29963999 vol min/aver 0.326! load imb.: force 14.5% pme mesh/force 1.113 Step Time 29964000 59928.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54389e+03 2.44647e+04 1.82597e+04 1.97295e+02 3.51478e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58612e+04 -2.09597e+03 -2.58803e+05 6.73477e+02 -1.43384e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51644e+04 -8.82195e+04 1.05200e+06 2.95272e+02 -2.83672e+01 Constr. rmsd 3.07615e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29964999 vol min/aver 0.342! load imb.: force 9.1% pme mesh/force 1.085 Step Time 29965000 59930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45808e+03 2.40214e+04 1.80954e+04 2.16455e+02 3.55982e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59945e+04 -2.61237e+03 -2.59065e+05 6.05251e+02 -1.44726e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56354e+04 -8.90910e+04 1.05210e+06 2.97792e+02 -1.78288e+02 Constr. rmsd 3.02454e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29965999 vol min/aver 0.340! load imb.: force 8.0% pme mesh/force 1.088 Step Time 29966000 59932.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50027e+03 2.44058e+04 1.80845e+04 1.71747e+02 3.45243e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58596e+04 -1.93199e+03 -2.59400e+05 6.49669e+02 -1.44208e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53000e+04 -8.89079e+04 1.05226e+06 2.95997e+02 -1.54628e+02 Constr. rmsd 2.91347e-06 DD step 29966999 vol min/aver 0.351 load imb.: force 10.5% pme mesh/force 1.127 Step Time 29967000 59934.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46418e+03 2.40269e+04 1.81484e+04 1.76065e+02 3.48491e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59775e+04 -2.86666e+03 -2.58769e+05 6.45374e+02 -1.44712e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54973e+04 -8.92146e+04 1.05233e+06 2.97053e+02 -1.21634e+02 Constr. rmsd 2.96860e-06 DD step 29967999 vol min/aver 0.344 load imb.: force 10.0% pme mesh/force 1.091 Step Time 29968000 59936.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48200e+03 2.43812e+04 1.79368e+04 1.67609e+02 3.48380e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62385e+04 -2.18247e+03 -2.59981e+05 6.04723e+02 -1.44869e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49404e+04 -8.99288e+04 1.05240e+06 2.94073e+02 -9.86850e+01 Constr. rmsd 2.89320e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29968999 vol min/aver 0.347! load imb.: force 8.9% pme mesh/force 1.130 Step Time 29969000 59938.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48972e+03 2.40160e+04 1.80441e+04 1.97993e+02 3.45876e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61999e+04 -2.19980e+03 -2.59576e+05 6.28481e+02 -1.44741e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52760e+04 -8.94649e+04 1.05222e+06 2.95869e+02 1.21159e+02 Constr. rmsd 3.14248e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29969999 vol min/aver 0.337! load imb.: force 10.3% pme mesh/force 1.103 Step Time 29970000 59940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44211e+03 2.43699e+04 1.79094e+04 2.09821e+02 3.41414e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60865e+04 -1.77810e+03 -2.60214e+05 6.26832e+02 -1.44934e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49974e+04 -8.99363e+04 1.05247e+06 2.94378e+02 3.29979e+01 Constr. rmsd 2.78549e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29970999 vol min/aver 0.335! load imb.: force 14.1% pme mesh/force 1.038 Step Time 29971000 59942.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42481e+03 2.42202e+04 1.80449e+04 1.61583e+02 3.40489e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62144e+04 -2.08770e+03 -2.59524e+05 6.08964e+02 -1.44532e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52103e+04 -8.93220e+04 1.05233e+06 2.95517e+02 9.87798e+01 Constr. rmsd 3.00292e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 29971999 vol min/aver 0.340! load imb.: force 13.1% pme mesh/force 1.088 Step Time 29972000 59944.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50969e+03 2.42289e+04 1.79518e+04 2.01785e+02 3.35928e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63322e+04 -1.79907e+03 -2.59323e+05 5.95352e+02 -1.43943e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52263e+04 -8.87165e+04 1.05244e+06 2.95603e+02 1.88216e+01 Constr. rmsd 3.03000e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29972999 vol min/aver 0.311! load imb.: force 10.8% pme mesh/force 1.066 Step Time 29973000 59946.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65559e+03 2.43157e+04 1.79068e+04 1.90140e+02 3.45248e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62815e+04 -1.67331e+03 -2.60044e+05 6.03759e+02 -1.44311e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46493e+04 -8.96618e+04 1.05251e+06 2.92514e+02 1.37810e+02 Constr. rmsd 2.96569e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29973999 vol min/aver 0.338! load imb.: force 10.0% pme mesh/force 1.053 Step Time 29974000 59948.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54887e+03 2.44375e+04 1.80625e+04 2.02015e+02 3.39661e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60438e+04 -1.89704e+03 -2.60175e+05 6.06164e+02 -1.44775e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55417e+04 -8.92334e+04 1.05268e+06 2.97291e+02 -1.54404e+02 Constr. rmsd 2.94189e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29974999 vol min/aver 0.326! load imb.: force 9.6% pme mesh/force 1.048 Step Time 29975000 59950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64432e+03 2.43245e+04 1.79214e+04 2.09262e+02 3.51569e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60663e+04 -2.33574e+03 -2.59277e+05 6.50226e+02 -1.44281e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53082e+04 -8.89728e+04 1.05264e+06 2.96041e+02 9.01270e+00 Constr. rmsd 2.92628e-06 DD step 29975999 vol min/aver 0.336 load imb.: force 10.4% pme mesh/force 1.055 Step Time 29976000 59952.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56704e+03 2.42574e+04 1.81966e+04 1.49177e+02 3.44193e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60156e+04 -2.25799e+03 -2.59391e+05 6.10254e+02 -1.44411e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54769e+04 -8.89338e+04 1.05276e+06 2.96944e+02 2.05805e+02 Constr. rmsd 2.98210e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29976999 vol min/aver 0.345! load imb.: force 10.6% pme mesh/force 1.088 Step Time 29977000 59954.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68689e+03 2.44657e+04 1.78216e+04 1.66171e+02 3.41397e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61182e+04 -2.28468e+03 -2.59542e+05 6.34661e+02 -1.44519e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50972e+04 -8.94220e+04 1.05290e+06 2.94912e+02 2.65244e+02 Constr. rmsd 2.90573e-06 DD step 29977999 vol min/aver 0.344 load imb.: force 10.7% pme mesh/force 1.089 Step Time 29978000 59956.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62617e+03 2.41152e+04 1.80391e+04 2.09565e+02 3.42492e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60950e+04 -2.33340e+03 -2.59870e+05 6.07170e+02 -1.45086e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61424e+04 -8.89434e+04 1.05287e+06 3.00507e+02 -4.20775e+02 Constr. rmsd 3.04211e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29978999 vol min/aver 0.352! load imb.: force 7.3% pme mesh/force 1.068 Step Time 29979000 59958.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45329e+03 2.40319e+04 1.81253e+04 1.75308e+02 3.51352e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59593e+04 -2.79925e+03 -2.59338e+05 5.58145e+02 -1.45321e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59057e+04 -8.94148e+04 1.05283e+06 2.99240e+02 1.01323e+02 Constr. rmsd 3.20787e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29979999 vol min/aver 0.360! load imb.: force 10.3% pme mesh/force 1.063 Step Time 29980000 59960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53942e+03 2.39377e+04 1.79685e+04 2.01149e+02 3.35035e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61623e+04 -2.61633e+03 -2.59031e+05 5.99436e+02 -1.44889e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57151e+04 -8.91738e+04 1.05271e+06 2.98219e+02 -3.28393e+02 Constr. rmsd 3.02815e-06 DD step 29980999 vol min/aver 0.341 load imb.: force 11.5% pme mesh/force 1.062 Step Time 29981000 59962.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72353e+03 2.47006e+04 1.78518e+04 1.58471e+02 3.41140e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60432e+04 -2.27518e+03 -2.58696e+05 6.43424e+02 -1.43438e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56813e+04 -8.77569e+04 1.05277e+06 2.98038e+02 2.34617e+01 Constr. rmsd 3.15500e-06 DD step 29981999 vol min/aver 0.355 load imb.: force 8.9% pme mesh/force 1.063 Step Time 29982000 59964.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47210e+03 2.44440e+04 1.79535e+04 1.91291e+02 3.39362e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60508e+04 -2.05333e+03 -2.59479e+05 6.30287e+02 -1.44396e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49120e+04 -8.94844e+04 1.05280e+06 2.93920e+02 -4.13475e+02 Constr. rmsd 2.93276e-06 DD step 29982999 vol min/aver 0.337 load imb.: force 10.5% pme mesh/force 1.061 Step Time 29983000 59966.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28913e+03 2.43616e+04 1.81347e+04 2.12876e+02 3.44822e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60607e+04 -2.29392e+03 -2.59253e+05 5.87781e+02 -1.44452e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52574e+04 -8.91950e+04 1.05274e+06 2.95769e+02 -1.54316e+02 Constr. rmsd 3.07931e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29983999 vol min/aver 0.370! load imb.: force 10.1% pme mesh/force 1.086 Step Time 29984000 59968.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51633e+03 2.44100e+04 1.80890e+04 2.15708e+02 3.39805e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60996e+04 -2.43543e+03 -2.58489e+05 6.12894e+02 -1.43583e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51885e+04 -8.83948e+04 1.05257e+06 2.95401e+02 -9.32193e+01 Constr. rmsd 2.97728e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29984999 vol min/aver 0.357! load imb.: force 12.3% pme mesh/force 1.066 Step Time 29985000 59970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47897e+03 2.44480e+04 1.80338e+04 1.60045e+02 3.46416e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61132e+04 -1.46820e+03 -2.59704e+05 6.47536e+02 -1.43827e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46458e+04 -8.91809e+04 1.05257e+06 2.92496e+02 -4.28871e+02 Constr. rmsd 2.92560e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29985999 vol min/aver 0.339! load imb.: force 9.4% pme mesh/force 1.087 Step Time 29986000 59972.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44132e+03 2.38622e+04 1.81296e+04 2.10693e+02 3.42511e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64448e+04 -1.83507e+03 -2.59514e+05 6.00939e+02 -1.44235e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49118e+04 -8.93228e+04 1.05276e+06 2.93919e+02 -2.53290e+02 Constr. rmsd 2.97811e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29986999 vol min/aver 0.354! load imb.: force 11.8% pme mesh/force 1.092 Step Time 29987000 59974.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59623e+03 2.47205e+04 1.80909e+04 1.82965e+02 3.36935e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60997e+04 -2.25831e+03 -2.58439e+05 6.06631e+02 -1.43031e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51157e+04 -8.79149e+04 1.05266e+06 2.95011e+02 -6.93882e+01 Constr. rmsd 3.07337e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29987999 vol min/aver 0.349! load imb.: force 11.2% pme mesh/force 1.148 Step Time 29988000 59976.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40969e+03 2.39870e+04 1.79812e+04 2.00012e+02 3.44131e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61539e+04 -2.04119e+03 -2.59872e+05 6.02753e+02 -1.45138e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47077e+04 -9.04300e+04 1.05285e+06 2.92827e+02 1.32853e+02 Constr. rmsd 2.94735e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29988999 vol min/aver 0.342! load imb.: force 12.4% pme mesh/force 1.093 Step Time 29989000 59978.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54397e+03 2.39893e+04 1.81021e+04 1.62469e+02 3.44091e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60740e+04 -2.12080e+03 -2.60255e+05 6.09997e+02 -1.45453e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51694e+04 -9.02840e+04 1.05291e+06 2.95298e+02 -5.82316e+02 Constr. rmsd 3.04278e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29989999 vol min/aver 0.325! load imb.: force 9.7% pme mesh/force 1.062 Step Time 29990000 59980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50269e+03 2.40936e+04 1.78397e+04 1.82081e+02 3.32266e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59411e+04 -2.80672e+03 -2.58136e+05 5.88608e+02 -1.44473e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49084e+04 -8.95642e+04 1.05288e+06 2.93901e+02 -4.89513e+02 Constr. rmsd 3.03390e-06 DD step 29990999 vol min/aver 0.317 load imb.: force 8.9% pme mesh/force 1.075 Step Time 29991000 59982.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49338e+03 2.43970e+04 1.80164e+04 1.64378e+02 3.44860e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62705e+04 -2.43204e+03 -2.58632e+05 6.28504e+02 -1.43645e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56979e+04 -8.79472e+04 1.05297e+06 2.98127e+02 3.08128e+02 Constr. rmsd 3.05983e-06 DD step 29991999 vol min/aver 0.324 load imb.: force 13.1% pme mesh/force 1.046 Step Time 29992000 59984.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34751e+03 2.42276e+04 1.79818e+04 2.05550e+02 3.45820e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63241e+04 -1.98823e+03 -2.59741e+05 6.20471e+02 -1.44564e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55024e+04 -8.90620e+04 1.05303e+06 2.97081e+02 -1.05133e+02 Constr. rmsd 3.02261e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29992999 vol min/aver 0.332! load imb.: force 7.7% pme mesh/force 1.046 Step Time 29993000 59986.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41342e+03 2.42165e+04 1.78667e+04 1.69416e+02 3.39725e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61533e+04 -2.34874e+03 -2.58912e+05 6.08719e+02 -1.44435e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47826e+04 -8.96526e+04 1.05300e+06 2.93228e+02 -3.33062e+02 Constr. rmsd 3.11283e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29993999 vol min/aver 0.342! load imb.: force 10.8% pme mesh/force 1.112 Step Time 29994000 59988.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52721e+03 2.40503e+04 1.79871e+04 1.76798e+02 3.35945e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58812e+04 -2.62722e+03 -2.59530e+05 6.23712e+02 -1.45551e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46897e+04 -9.08612e+04 1.05312e+06 2.92731e+02 -3.78150e+02 Constr. rmsd 3.01379e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29994999 vol min/aver 0.322! load imb.: force 10.6% pme mesh/force 1.055 Step Time 29995000 59990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37815e+03 2.41061e+04 1.78363e+04 2.15159e+02 3.47634e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61174e+04 -1.70843e+03 -2.60463e+05 6.17847e+02 -1.45424e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.40257e+04 -9.13985e+04 1.05328e+06 2.89177e+02 1.34851e+02 Constr. rmsd 2.91617e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 29995999 vol min/aver 0.329! load imb.: force 14.2% pme mesh/force 1.062 Step Time 29996000 59992.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48737e+03 2.42004e+04 1.78487e+04 1.86401e+02 3.51513e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63513e+04 -2.03606e+03 -2.60468e+05 6.06348e+02 -1.45309e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53728e+04 -8.99359e+04 1.05341e+06 2.96387e+02 3.75177e+02 Constr. rmsd 3.08394e-06 DD step 29996999 vol min/aver 0.322 load imb.: force 9.4% pme mesh/force 1.105 Step Time 29997000 59994.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36915e+03 2.42058e+04 1.80644e+04 2.12310e+02 3.51386e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61239e+04 -2.23127e+03 -2.59315e+05 6.41476e+02 -1.44415e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51699e+04 -8.92451e+04 1.05344e+06 2.95301e+02 3.61869e+02 Constr. rmsd 2.99823e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29997999 vol min/aver 0.333! load imb.: force 10.6% pme mesh/force 1.081 Step Time 29998000 59996.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37439e+03 2.40813e+04 1.78601e+04 1.94417e+02 3.45082e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61529e+04 -2.03899e+03 -2.59224e+05 6.36474e+02 -1.44512e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46352e+04 -8.98770e+04 1.05347e+06 2.92439e+02 2.79758e+02 Constr. rmsd 2.94210e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29998999 vol min/aver 0.340! load imb.: force 11.1% pme mesh/force 1.094 Step Time 29999000 59998.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47094e+03 2.39819e+04 1.80531e+04 1.93707e+02 3.41064e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61009e+04 -2.16546e+03 -2.59557e+05 6.00041e+02 -1.44911e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51196e+04 -8.97911e+04 1.05344e+06 2.95032e+02 9.51973e+01 Constr. rmsd 3.20363e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29999999 vol min/aver 0.350! load imb.: force 11.7% pme mesh/force 1.061 Step Time 30000000 60000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43466e+03 2.37685e+04 1.80974e+04 1.54789e+02 3.47999e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61329e+04 -2.62220e+03 -2.59032e+05 6.36136e+02 -1.44950e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49482e+04 -9.00016e+04 1.05344e+06 2.94114e+02 1.03128e+01 Constr. rmsd 3.06934e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30000999 vol min/aver 0.349! load imb.: force 10.8% pme mesh/force 1.085 Step Time 30001000 60002.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46240e+03 2.45411e+04 1.78592e+04 1.94615e+02 3.34855e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60744e+04 -2.03720e+03 -2.59797e+05 6.36569e+02 -1.44717e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50197e+04 -8.96978e+04 1.05348e+06 2.94497e+02 -2.71055e+01 Constr. rmsd 2.90016e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30001999 vol min/aver 0.354! load imb.: force 11.4% pme mesh/force 1.104 Step Time 30002000 60004.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60225e+03 2.47839e+04 1.78522e+04 1.84264e+02 3.43700e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58881e+04 -2.64531e+03 -2.58562e+05 6.29304e+02 -1.43830e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56768e+04 -8.81535e+04 1.05361e+06 2.98014e+02 2.27641e+02 Constr. rmsd 2.96029e-06 DD step 30002999 vol min/aver 0.357 load imb.: force 14.1% pme mesh/force 1.086 Step Time 30003000 60006.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49836e+03 2.47186e+04 1.80157e+04 1.77351e+02 3.49071e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59979e+04 -3.12328e+03 -2.58055e+05 6.53620e+02 -1.43626e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53954e+04 -8.82310e+04 1.05365e+06 2.96508e+02 5.09304e+01 Constr. rmsd 3.07676e-06 DD step 30003999 vol min/aver 0.362 load imb.: force 7.4% pme mesh/force 1.106 Step Time 30004000 60008.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44202e+03 2.45190e+04 1.81050e+04 1.44998e+02 3.52490e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61229e+04 -2.52786e+03 -2.58580e+05 5.77787e+02 -1.43672e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58117e+04 -8.78601e+04 1.05363e+06 2.98736e+02 -2.52679e+02 Constr. rmsd 2.93983e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30004999 vol min/aver 0.329! load imb.: force 9.9% pme mesh/force 1.050 Step Time 30005000 60010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47673e+03 2.44264e+04 1.80302e+04 1.83695e+02 3.56809e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61545e+04 -2.70161e+03 -2.57936e+05 6.52819e+02 -1.43145e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54479e+04 -8.76972e+04 1.05367e+06 2.96789e+02 1.25450e+02 Constr. rmsd 3.05214e-06 DD step 30005999 vol min/aver 0.344 load imb.: force 10.6% pme mesh/force 1.081 Step Time 30006000 60012.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48479e+03 2.42955e+04 1.78859e+04 1.51336e+02 3.41858e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60492e+04 -2.56843e+03 -2.58331e+05 6.18707e+02 -1.43995e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56366e+04 -8.83586e+04 1.05370e+06 2.97799e+02 -6.37476e+00 Constr. rmsd 3.11971e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30006999 vol min/aver 0.344! load imb.: force 11.3% pme mesh/force 1.101 Step Time 30007000 60014.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38259e+03 2.46439e+04 1.81279e+04 1.59316e+02 3.39054e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59560e+04 -2.36693e+03 -2.58893e+05 5.93730e+02 -1.44006e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49705e+04 -8.90351e+04 1.05375e+06 2.94234e+02 -5.86781e+01 Constr. rmsd 2.87552e-06 DD step 30007999 vol min/aver 0.331 load imb.: force 10.7% pme mesh/force 1.080 Step Time 30008000 60016.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57960e+03 2.44775e+04 1.80987e+04 1.84853e+02 3.46235e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59505e+04 -2.90393e+03 -2.58457e+05 6.29544e+02 -1.43978e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57705e+04 -8.82070e+04 1.05382e+06 2.98516e+02 -4.49842e+02 Constr. rmsd 2.95491e-06 DD step 30008999 vol min/aver 0.340 load imb.: force 11.3% pme mesh/force 1.096 Step Time 30009000 60018.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33863e+03 2.42827e+04 1.82015e+04 2.06416e+02 3.47051e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58745e+04 -1.71004e+03 -2.59085e+05 6.25775e+02 -1.43795e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53374e+04 -8.84580e+04 1.05391e+06 2.96198e+02 1.60415e+02 Constr. rmsd 3.03367e-06 DD step 30009999 vol min/aver 0.350 load imb.: force 10.0% pme mesh/force 1.114 Step Time 30010000 60020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49465e+03 2.41872e+04 1.82640e+04 2.03215e+02 3.43342e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59549e+04 -3.08051e+03 -2.58441e+05 6.40224e+02 -1.44344e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54695e+04 -8.88748e+04 1.05387e+06 2.96905e+02 -6.18891e+02 Constr. rmsd 2.96028e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 30010999 vol min/aver 0.345! load imb.: force 11.7% pme mesh/force 1.081 Step Time 30011000 60022.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34664e+03 2.42514e+04 1.81512e+04 2.30653e+02 3.51936e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59012e+04 -2.47832e+03 -2.59049e+05 5.82369e+02 -1.44544e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56352e+04 -8.89090e+04 1.05393e+06 2.97792e+02 -1.52832e+02 Constr. rmsd 2.97681e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30011999 vol min/aver 0.352! load imb.: force 9.1% pme mesh/force 1.083 Step Time 30012000 60024.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49456e+03 2.41865e+04 1.80679e+04 1.95124e+02 3.57558e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58162e+04 -2.38672e+03 -2.59032e+05 6.17477e+02 -1.44466e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50077e+04 -8.94580e+04 1.05386e+06 2.94433e+02 1.74663e+00 Constr. rmsd 2.99268e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30012999 vol min/aver 0.355! load imb.: force 10.6% pme mesh/force 1.083 Step Time 30013000 60026.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58885e+03 2.40673e+04 1.79621e+04 1.74997e+02 3.46441e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61393e+04 -2.28969e+03 -2.59559e+05 6.20594e+02 -1.44831e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48993e+04 -8.99319e+04 1.05378e+06 2.93853e+02 4.26363e+02 Constr. rmsd 2.91748e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 30013999 vol min/aver 0.356! load imb.: force 12.4% pme mesh/force 1.077 Step Time 30014000 60028.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68215e+03 2.40136e+04 1.79751e+04 1.91171e+02 3.45241e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61850e+04 -2.21846e+03 -2.59999e+05 5.92302e+02 -1.45126e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53324e+04 -8.97938e+04 1.05405e+06 2.96171e+02 -2.63313e+02 Constr. rmsd 2.95354e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30014999 vol min/aver 0.339! load imb.: force 9.8% pme mesh/force 1.093 Step Time 30015000 60030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67196e+03 2.44290e+04 1.81013e+04 1.97957e+02 3.46495e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60396e+04 -2.43075e+03 -2.59293e+05 5.80609e+02 -1.44238e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52290e+04 -8.90090e+04 1.05402e+06 2.95617e+02 -2.35825e+02 Constr. rmsd 2.97762e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 30015999 vol min/aver 0.338! load imb.: force 14.0% pme mesh/force 1.105 Step Time 30016000 60032.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47436e+03 2.46725e+04 1.80212e+04 1.67562e+02 3.46784e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59757e+04 -2.74623e+03 -2.58502e+05 6.71678e+02 -1.43797e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50089e+04 -8.87883e+04 1.05404e+06 2.94439e+02 -1.78534e+02 Constr. rmsd 3.01554e-06 DD step 30016999 vol min/aver 0.321 load imb.: force 10.8% pme mesh/force 1.128 Step Time 30017000 60034.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68687e+03 2.44083e+04 1.83000e+04 1.82478e+02 3.52305e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61677e+04 -2.31678e+03 -2.58692e+05 6.52401e+02 -1.43088e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52460e+04 -8.78424e+04 1.05399e+06 2.95708e+02 -2.89462e+02 Constr. rmsd 3.08015e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 30017999 vol min/aver 0.333! load imb.: force 11.6% pme mesh/force 1.082 Step Time 30018000 60036.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57229e+03 2.41846e+04 1.81308e+04 1.77797e+02 3.49318e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62848e+04 -1.83619e+03 -2.59790e+05 5.88471e+02 -1.44195e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52669e+04 -8.89276e+04 1.05403e+06 2.95820e+02 2.84750e+02 Constr. rmsd 2.87762e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 30018999 vol min/aver 0.320! load imb.: force 8.8% pme mesh/force 1.060 Step Time 30019000 60038.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40888e+03 2.45373e+04 1.80742e+04 1.80069e+02 3.38860e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59449e+04 -2.45883e+03 -2.59405e+05 5.98763e+02 -1.44732e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56570e+04 -8.90745e+04 1.05405e+06 2.97908e+02 -3.10485e+02 Constr. rmsd 3.03294e-06 DD step 30019999 vol min/aver 0.310 load imb.: force 11.0% pme mesh/force 1.085 Step Time 30020000 60040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68943e+03 2.43445e+04 1.80636e+04 2.01143e+02 3.43439e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59171e+04 -1.61840e+03 -2.59884e+05 6.44033e+02 -1.44209e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55410e+04 -8.86676e+04 1.05411e+06 2.97288e+02 -1.77582e+02 Constr. rmsd 3.07000e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30020999 vol min/aver 0.331! load imb.: force 8.5% pme mesh/force 1.089 Step Time 30021000 60042.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44571e+03 2.44908e+04 1.80956e+04 1.73135e+02 3.52514e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60505e+04 -2.41332e+03 -2.58900e+05 6.70488e+02 -1.43862e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54653e+04 -8.83967e+04 1.05412e+06 2.96882e+02 -2.67039e+02 Constr. rmsd 3.14761e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30021999 vol min/aver 0.332! load imb.: force 9.9% pme mesh/force 1.063 Step Time 30022000 60044.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37462e+03 2.41623e+04 1.82801e+04 2.21543e+02 3.36864e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60579e+04 -2.42822e+03 -2.59151e+05 6.46485e+02 -1.44468e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52395e+04 -8.92282e+04 1.05415e+06 2.95673e+02 -1.35058e+02 Constr. rmsd 3.14866e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30022999 vol min/aver 0.356! load imb.: force 8.6% pme mesh/force 1.098 Step Time 30023000 60046.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34910e+03 2.40988e+04 1.81276e+04 1.90382e+02 3.42320e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61867e+04 -2.17781e+03 -2.60033e+05 6.10383e+02 -1.45225e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48951e+04 -9.03294e+04 1.05428e+06 2.93830e+02 -3.93789e+02 Constr. rmsd 2.98050e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30023999 vol min/aver 0.341! load imb.: force 9.7% pme mesh/force 1.106 Step Time 30024000 60048.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42819e+03 2.41454e+04 1.79850e+04 1.72369e+02 3.42673e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60867e+04 -1.93081e+03 -2.60092e+05 6.33875e+02 -1.45144e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52078e+04 -8.99364e+04 1.05424e+06 2.95504e+02 -1.61069e+02 Constr. rmsd 3.16641e-06 DD step 30024999 vol min/aver 0.353 load imb.: force 10.9% pme mesh/force 1.098 Step Time 30025000 60050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49834e+03 2.46516e+04 1.80062e+04 1.67508e+02 3.47823e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59502e+04 -2.44162e+03 -2.59058e+05 6.50304e+02 -1.44097e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56589e+04 -8.84382e+04 1.05433e+06 2.97919e+02 -7.36740e+01 Constr. rmsd 3.04378e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30025999 vol min/aver 0.341! load imb.: force 9.8% pme mesh/force 1.088 Step Time 30026000 60052.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46560e+03 2.44121e+04 1.79710e+04 2.21936e+02 3.35259e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61088e+04 -2.50507e+03 -2.58515e+05 6.61671e+02 -1.43827e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50684e+04 -8.87583e+04 1.05428e+06 2.94758e+02 -3.29602e+02 Constr. rmsd 2.95375e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30026999 vol min/aver 0.322! load imb.: force 12.5% pme mesh/force 1.058 Step Time 30027000 60054.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60374e+03 2.44728e+04 1.80650e+04 1.72161e+02 3.33204e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57458e+04 -2.01106e+03 -2.59816e+05 6.14362e+02 -1.44822e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58057e+04 -8.90159e+04 1.05454e+06 2.98704e+02 -3.40282e+02 Constr. rmsd 2.92868e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30027999 vol min/aver 0.312! load imb.: force 9.7% pme mesh/force 1.092 Step Time 30028000 60056.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49073e+03 2.42665e+04 1.79926e+04 1.64535e+02 3.36982e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59180e+04 -2.68444e+03 -2.59474e+05 6.18354e+02 -1.45338e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48178e+04 -9.05206e+04 1.05454e+06 2.93417e+02 7.78625e+01 Constr. rmsd 2.96626e-06 DD step 30028999 vol min/aver 0.332 load imb.: force 10.6% pme mesh/force 1.063 Step Time 30029000 60058.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56113e+03 2.45853e+04 1.80413e+04 1.66260e+02 3.52777e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61452e+04 -1.72220e+03 -2.59526e+05 5.97056e+02 -1.43624e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61159e+04 -8.75078e+04 1.05454e+06 3.00364e+02 6.67358e+02 Constr. rmsd 2.97861e-06 DD step 30029999 vol min/aver 0.357 load imb.: force 9.0% pme mesh/force 1.091 Step Time 30030000 60060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52577e+03 2.42168e+04 1.81015e+04 2.20412e+02 3.42052e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57978e+04 -2.31374e+03 -2.58819e+05 5.97742e+02 -1.44252e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56965e+04 -8.85560e+04 1.05445e+06 2.98120e+02 -2.77980e+02 Constr. rmsd 2.97905e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 30030999 vol min/aver 0.347! load imb.: force 13.4% pme mesh/force 1.064 Step Time 30031000 60062.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58840e+03 2.46608e+04 1.81277e+04 1.97052e+02 3.46026e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57855e+04 -2.77601e+03 -2.58661e+05 6.47760e+02 -1.43970e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52133e+04 -8.87564e+04 1.05461e+06 2.95533e+02 -3.88189e+02 Constr. rmsd 3.00524e-06 DD step 30031999 vol min/aver 0.360 load imb.: force 10.5% pme mesh/force 1.071 Step Time 30032000 60064.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65530e+03 2.44709e+04 1.79212e+04 2.25703e+02 3.36372e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61503e+04 -2.33778e+03 -2.58846e+05 6.11513e+02 -1.43786e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56173e+04 -8.81683e+04 1.05453e+06 2.97695e+02 -4.05519e+02 Constr. rmsd 3.16737e-06 DD step 30032999 vol min/aver 0.344 load imb.: force 11.9% pme mesh/force 1.098 Step Time 30033000 60066.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57403e+03 2.44713e+04 1.80745e+04 1.82252e+02 3.50970e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61558e+04 -2.72801e+03 -2.58865e+05 5.89706e+02 -1.44036e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55261e+04 -8.85094e+04 1.05469e+06 2.97208e+02 -4.38875e+02 Constr. rmsd 3.01039e-06 DD step 30033999 vol min/aver 0.357 load imb.: force 12.8% pme mesh/force 1.083 Step Time 30034000 60068.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31770e+03 2.47202e+04 1.78464e+04 1.92713e+02 3.41006e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60390e+04 -2.99228e+03 -2.57849e+05 6.49649e+02 -1.43666e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45462e+04 -8.91193e+04 1.05472e+06 2.91963e+02 -1.75475e+02 Constr. rmsd 3.01421e-06 DD step 30034999 vol min/aver 0.342 load imb.: force 9.5% pme mesh/force 1.098 Step Time 30035000 60070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40209e+03 2.41848e+04 1.78683e+04 1.88807e+02 3.43078e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61632e+04 -2.18934e+03 -2.59393e+05 6.11450e+02 -1.44733e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48400e+04 -8.98932e+04 1.05477e+06 2.93535e+02 -7.02722e+01 Constr. rmsd 3.08468e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30035999 vol min/aver 0.351! load imb.: force 16.8% pme mesh/force 1.101 Step Time 30036000 60072.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36699e+03 2.40288e+04 1.79199e+04 1.80281e+02 3.51561e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60421e+04 -2.53780e+03 -2.58958e+05 5.98462e+02 -1.44844e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47924e+04 -9.00514e+04 1.05485e+06 2.93280e+02 4.69390e+02 Constr. rmsd 3.09292e-06 DD step 30036999 vol min/aver 0.333 load imb.: force 8.6% pme mesh/force 1.121 Step Time 30037000 60074.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50434e+03 2.43314e+04 1.79797e+04 2.10945e+02 3.30099e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58384e+04 -1.25853e+03 -2.60706e+05 6.31552e+02 -1.45167e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47343e+04 -9.04331e+04 1.05487e+06 2.92969e+02 1.41915e+02 Constr. rmsd 2.92919e-06 DD step 30037999 vol min/aver 0.325 load imb.: force 12.6% pme mesh/force 1.090 Step Time 30038000 60076.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45500e+03 2.44495e+04 1.79170e+04 2.03772e+02 3.35490e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58047e+04 -2.40051e+03 -2.58753e+05 6.09342e+02 -1.44359e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51586e+04 -8.92004e+04 1.05476e+06 2.95241e+02 -1.36520e+02 Constr. rmsd 2.94933e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 30038999 vol min/aver 0.348! load imb.: force 11.5% pme mesh/force 1.078 Step Time 30039000 60078.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36251e+03 2.42330e+04 1.81931e+04 2.01614e+02 3.40525e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59783e+04 -2.25333e+03 -2.58543e+05 6.20936e+02 -1.43801e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56495e+04 -8.81517e+04 1.05482e+06 2.97868e+02 -8.84782e+00 Constr. rmsd 3.06591e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30039999 vol min/aver 0.358! load imb.: force 11.9% pme mesh/force 1.095 Step Time 30040000 60080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45557e+03 2.42654e+04 1.81258e+04 1.98346e+02 3.49255e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61121e+04 -2.11374e+03 -2.58450e+05 6.41050e+02 -1.43273e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57592e+04 -8.75135e+04 1.05464e+06 2.98455e+02 -1.19704e+02 Constr. rmsd 3.02075e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30040999 vol min/aver 0.368! load imb.: force 12.5% pme mesh/force 1.087 Step Time 30041000 60082.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40708e+03 2.40589e+04 1.82493e+04 1.95094e+02 3.46273e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58138e+04 -2.40919e+03 -2.58906e+05 6.41283e+02 -1.44487e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55745e+04 -8.89127e+04 1.05476e+06 2.97467e+02 2.94063e+02 Constr. rmsd 2.99237e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30041999 vol min/aver 0.360! load imb.: force 11.3% pme mesh/force 1.120 Step Time 30042000 60084.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45563e+03 2.45107e+04 1.80735e+04 1.83714e+02 3.55773e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59210e+04 -2.40760e+03 -2.58406e+05 5.69453e+02 -1.43542e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52280e+04 -8.83136e+04 1.05485e+06 2.95612e+02 3.53794e+02 Constr. rmsd 3.02760e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30042999 vol min/aver 0.356! load imb.: force 10.3% pme mesh/force 1.103 Step Time 30043000 60086.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58321e+03 2.45554e+04 1.81687e+04 1.42946e+02 3.42668e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58716e+04 -2.30783e+03 -2.59149e+05 5.86073e+02 -1.44123e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54502e+04 -8.86723e+04 1.05510e+06 2.96802e+02 -3.56392e+02 Constr. rmsd 2.83577e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 30043999 vol min/aver 0.362! load imb.: force 11.4% pme mesh/force 1.074 Step Time 30044000 60088.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50250e+03 2.43757e+04 1.81444e+04 1.81773e+02 3.45915e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59675e+04 -2.59271e+03 -2.58308e+05 6.18061e+02 -1.43652e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49797e+04 -8.86719e+04 1.05513e+06 2.94283e+02 2.51116e+02 Constr. rmsd 2.91996e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30044999 vol min/aver 0.357! load imb.: force 11.6% pme mesh/force 1.101 Step Time 30045000 60090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54922e+03 2.42395e+04 1.81468e+04 2.23960e+02 3.48564e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58215e+04 -1.62996e+03 -2.59525e+05 5.93724e+02 -1.44095e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53201e+04 -8.87746e+04 1.05509e+06 2.96105e+02 -1.08880e+01 Constr. rmsd 2.98383e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30045999 vol min/aver 0.356! load imb.: force 8.4% pme mesh/force 1.114 Step Time 30046000 60092.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49817e+03 2.40307e+04 1.80268e+04 2.26055e+02 3.49421e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60546e+04 -2.63393e+03 -2.58811e+05 5.90652e+02 -1.44524e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56282e+04 -8.88955e+04 1.05505e+06 2.97754e+02 -3.85037e+02 Constr. rmsd 3.11841e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 30046999 vol min/aver 0.364! load imb.: force 12.8% pme mesh/force 1.085 Step Time 30047000 60094.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48767e+03 2.42221e+04 1.79770e+04 1.55607e+02 3.58760e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62923e+04 -1.97786e+03 -2.59614e+05 6.18080e+02 -1.44252e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53956e+04 -8.88560e+04 1.05511e+06 2.96509e+02 3.14839e+02 Constr. rmsd 2.98757e-06 DD step 30047999 vol min/aver 0.358 load imb.: force 11.5% pme mesh/force 1.056 Step Time 30048000 60096.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47449e+03 2.45736e+04 1.79576e+04 2.13811e+02 3.46805e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63156e+04 -2.14021e+03 -2.59607e+05 6.00562e+02 -1.44143e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59787e+04 -8.81643e+04 1.05516e+06 2.99630e+02 8.50853e+00 Constr. rmsd 3.07333e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30048999 vol min/aver 0.351! load imb.: force 9.8% pme mesh/force 1.113 Step Time 30049000 60098.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46678e+03 2.44024e+04 1.80570e+04 1.63770e+02 3.31944e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62867e+04 -2.34243e+03 -2.59772e+05 6.31153e+02 -1.44787e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52168e+04 -8.95705e+04 1.05515e+06 2.95552e+02 -2.85270e+02 Constr. rmsd 3.04352e-06 DD step 30049999 vol min/aver 0.351 load imb.: force 11.4% pme mesh/force 1.083 Step Time 30050000 60100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45748e+03 2.40562e+04 1.82103e+04 2.01780e+02 3.56853e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64930e+04 -1.97803e+03 -2.60113e+05 6.03330e+02 -1.44501e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50050e+04 -8.94956e+04 1.05526e+06 2.94419e+02 2.48267e+02 Constr. rmsd 2.95613e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 30050999 vol min/aver 0.376! load imb.: force 10.7% pme mesh/force 1.078 Step Time 30051000 60102.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65871e+03 2.44801e+04 1.82170e+04 2.36257e+02 3.38748e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63119e+04 -2.08155e+03 -2.59698e+05 6.20694e+02 -1.43868e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53252e+04 -8.85424e+04 1.05555e+06 2.96132e+02 -2.19265e+02 Constr. rmsd 2.91968e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 30051999 vol min/aver 0.357! load imb.: force 12.6% pme mesh/force 1.045 Step Time 30052000 60104.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35192e+03 2.44956e+04 1.82668e+04 1.87291e+02 3.55900e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62092e+04 -2.81091e+03 -2.59451e+05 6.32178e+02 -1.44560e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50815e+04 -8.94784e+04 1.05550e+06 2.94828e+02 3.35979e+02 Constr. rmsd 2.97185e-06 DD step 30052999 vol min/aver 0.358 load imb.: force 12.5% pme mesh/force 1.095 Step Time 30053000 60106.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53912e+03 2.42386e+04 1.81775e+04 1.75345e+02 3.45905e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62506e+04 -2.28053e+03 -2.59614e+05 5.97230e+02 -1.44457e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50073e+04 -8.94496e+04 1.05547e+06 2.94431e+02 -5.30979e+01 Constr. rmsd 2.92250e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30053999 vol min/aver 0.342! load imb.: force 9.7% pme mesh/force 1.071 Step Time 30054000 60108.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51077e+03 2.43948e+04 1.80361e+04 1.62254e+02 3.43928e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59374e+04 -1.94963e+03 -2.59303e+05 5.89737e+02 -1.44182e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46323e+04 -8.95496e+04 1.05543e+06 2.92424e+02 4.86099e+02 Constr. rmsd 3.03445e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30054999 vol min/aver 0.342! load imb.: force 11.7% pme mesh/force 1.080 Step Time 30055000 60110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44100e+03 2.44489e+04 1.82308e+04 1.50346e+02 3.48434e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61707e+04 -1.43122e+03 -2.60377e+05 6.20899e+02 -1.44261e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50911e+04 -8.91700e+04 1.05554e+06 2.94879e+02 7.42590e+01 Constr. rmsd 2.96572e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30055999 vol min/aver 0.352! load imb.: force 10.4% pme mesh/force 1.074 Step Time 30056000 60112.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52505e+03 2.44163e+04 1.82904e+04 2.24050e+02 3.50283e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61215e+04 -2.66754e+03 -2.59235e+05 6.03356e+02 -1.44219e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55069e+04 -8.87118e+04 1.05567e+06 2.97105e+02 -2.17533e+02 Constr. rmsd 2.91995e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30056999 vol min/aver 0.328! load imb.: force 16.6% pme mesh/force 1.017 Step Time 30057000 60114.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54330e+03 2.43212e+04 1.79509e+04 2.36897e+02 3.45110e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64097e+04 -1.94680e+03 -2.60120e+05 5.86265e+02 -1.44567e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48567e+04 -8.97103e+04 1.05556e+06 2.93625e+02 9.55620e+01 Constr. rmsd 2.82473e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 30057999 vol min/aver 0.344! load imb.: force 10.6% pme mesh/force 1.060 Step Time 30058000 60116.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40669e+03 2.46872e+04 1.79371e+04 1.78289e+02 3.37380e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63075e+04 -2.05801e+03 -2.59339e+05 6.22271e+02 -1.43884e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53183e+04 -8.85659e+04 1.05551e+06 2.96095e+02 1.65238e+02 Constr. rmsd 3.03325e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30058999 vol min/aver 0.346! load imb.: force 10.2% pme mesh/force 1.095 Step Time 30059000 60118.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63551e+03 2.40812e+04 1.80549e+04 1.85023e+02 3.40185e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61386e+04 -1.31611e+03 -2.60483e+05 6.27696e+02 -1.44674e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50788e+04 -8.95952e+04 1.05544e+06 2.94814e+02 -2.37812e+01 Constr. rmsd 2.95891e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30059999 vol min/aver 0.337! load imb.: force 12.3% pme mesh/force 1.112 Step Time 30060000 60120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53049e+03 2.45532e+04 1.79883e+04 2.02480e+02 3.47088e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60918e+04 -2.51365e+03 -2.59141e+05 5.86607e+02 -1.44231e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57793e+04 -8.84512e+04 1.05550e+06 2.98563e+02 -8.29458e+00 Constr. rmsd 2.90759e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30060999 vol min/aver 0.332! load imb.: force 10.7% pme mesh/force 1.100 Step Time 30061000 60122.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51319e+03 2.43879e+04 1.81354e+04 1.76313e+02 3.37863e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60330e+04 -2.53054e+03 -2.58774e+05 6.60988e+02 -1.44019e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58010e+04 -8.82181e+04 1.05556e+06 2.98679e+02 -5.47462e+02 Constr. rmsd 2.90307e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30061999 vol min/aver 0.341! load imb.: force 9.0% pme mesh/force 1.100 Step Time 30062000 60124.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33132e+03 2.45147e+04 1.79130e+04 1.63145e+02 3.45111e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61193e+04 -1.62305e+03 -2.59808e+05 6.24813e+02 -1.44314e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56299e+04 -8.86839e+04 1.05544e+06 2.97763e+02 2.45650e+02 Constr. rmsd 3.05321e-06 DD step 30062999 vol min/aver 0.342 load imb.: force 9.0% pme mesh/force 1.062 Step Time 30063000 60126.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43363e+03 2.45600e+04 1.81486e+04 1.60074e+02 3.35510e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59397e+04 -2.41117e+03 -2.58615e+05 6.13820e+02 -1.43815e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48192e+04 -8.89962e+04 1.05554e+06 2.93424e+02 -4.48375e+02 Constr. rmsd 2.88294e-06 DD step 30063999 vol min/aver 0.350 load imb.: force 11.1% pme mesh/force 1.088 Step Time 30064000 60128.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51975e+03 2.42981e+04 1.81625e+04 1.86414e+02 3.34855e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58908e+04 -2.07549e+03 -2.58569e+05 6.16239e+02 -1.43622e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56582e+04 -8.79642e+04 1.05565e+06 2.97915e+02 1.67266e+02 Constr. rmsd 3.03410e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30064999 vol min/aver 0.312! load imb.: force 10.8% pme mesh/force 1.084 Step Time 30065000 60130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52916e+03 2.39452e+04 1.80875e+04 1.94256e+02 3.56995e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60391e+04 -1.56412e+03 -2.59658e+05 6.55434e+02 -1.44202e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55774e+04 -8.86245e+04 1.05567e+06 2.97482e+02 -3.41982e+02 Constr. rmsd 2.99704e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30065999 vol min/aver 0.342! load imb.: force 12.3% pme mesh/force 1.101 Step Time 30066000 60132.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49681e+03 2.41211e+04 1.80914e+04 1.72707e+02 3.38381e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59959e+04 -1.92297e+03 -2.59637e+05 6.84701e+02 -1.44614e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52641e+04 -8.93497e+04 1.05587e+06 2.95805e+02 1.05336e+02 Constr. rmsd 2.95059e-06 DD step 30066999 vol min/aver 0.350 load imb.: force 7.6% pme mesh/force 1.082 Step Time 30067000 60134.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53249e+03 2.41128e+04 1.80830e+04 2.08891e+02 3.39259e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60130e+04 -2.23137e+03 -2.58704e+05 6.31009e+02 -1.43962e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61967e+04 -8.77653e+04 1.05574e+06 3.00797e+02 2.63742e+01 Constr. rmsd 3.01177e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30067999 vol min/aver 0.361! load imb.: force 8.4% pme mesh/force 1.101 Step Time 30068000 60136.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64490e+03 2.41605e+04 1.81479e+04 1.78495e+02 3.53820e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62432e+04 -2.13058e+03 -2.59167e+05 6.75262e+02 -1.43709e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55016e+04 -8.82075e+04 1.05581e+06 2.97076e+02 -5.61955e+02 Constr. rmsd 2.95636e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30068999 vol min/aver 0.360! load imb.: force 9.1% pme mesh/force 1.134 Step Time 30069000 60138.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63960e+03 2.42561e+04 1.80429e+04 1.85731e+02 3.36462e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60605e+04 -1.48792e+03 -2.60067e+05 6.14786e+02 -1.44391e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50753e+04 -8.93157e+04 1.05585e+06 2.94795e+02 -3.11967e+02 Constr. rmsd 2.96241e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30069999 vol min/aver 0.345! load imb.: force 12.6% pme mesh/force 1.083 Step Time 30070000 60140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46154e+03 2.43740e+04 1.81308e+04 1.75431e+02 3.38343e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58516e+04 -2.12052e+03 -2.58656e+05 6.42096e+02 -1.43758e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52333e+04 -8.85242e+04 1.05580e+06 2.95640e+02 -1.21472e+02 Constr. rmsd 3.02734e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30070999 vol min/aver 0.364! load imb.: force 8.6% pme mesh/force 1.092 Step Time 30071000 60142.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34607e+03 2.44091e+04 1.81862e+04 1.75297e+02 3.37806e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57134e+04 -1.75601e+03 -2.59395e+05 6.13172e+02 -1.44330e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54295e+04 -8.89003e+04 1.05585e+06 2.96691e+02 4.49167e+02 Constr. rmsd 3.16143e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30071999 vol min/aver 0.358! load imb.: force 8.5% pme mesh/force 1.055 Step Time 30072000 60144.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44139e+03 2.42370e+04 1.80883e+04 1.71869e+02 3.34678e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57860e+04 -2.33095e+03 -2.59234e+05 5.79701e+02 -1.44914e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50358e+04 -8.98784e+04 1.05587e+06 2.94583e+02 -4.71710e+02 Constr. rmsd 3.03775e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30072999 vol min/aver 0.353! load imb.: force 11.3% pme mesh/force 1.079 Step Time 30073000 60146.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48333e+03 2.42523e+04 1.79916e+04 1.94066e+02 3.39736e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61906e+04 -2.21365e+03 -2.58518e+05 6.25524e+02 -1.43597e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47928e+04 -8.88040e+04 1.05606e+06 2.93283e+02 -1.26974e+02 Constr. rmsd 3.05490e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30073999 vol min/aver 0.344! load imb.: force 13.3% pme mesh/force 1.035 Step Time 30074000 60148.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51983e+03 2.45207e+04 1.82053e+04 2.00891e+02 3.46070e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60997e+04 -2.00960e+03 -2.59046e+05 6.04555e+02 -1.43444e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54978e+04 -8.79458e+04 1.05604e+06 2.97056e+02 1.54580e+02 Constr. rmsd 3.00868e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30074999 vol min/aver 0.361! load imb.: force 9.9% pme mesh/force 1.064 Step Time 30075000 60150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42223e+03 2.46651e+04 1.82138e+04 1.64952e+02 3.54416e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60214e+04 -2.38287e+03 -2.59009e+05 6.06554e+02 -1.43754e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52689e+04 -8.84851e+04 1.05606e+06 2.95831e+02 8.08857e+01 Constr. rmsd 3.05089e-06 DD step 30075999 vol min/aver 0.357 load imb.: force 9.1% pme mesh/force 1.086 Step Time 30076000 60152.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40110e+03 2.44708e+04 1.82043e+04 1.54657e+02 3.47300e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62297e+04 -2.47468e+03 -2.58628e+05 5.66922e+02 -1.43602e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53078e+04 -8.82942e+04 1.05603e+06 2.96039e+02 1.62507e+02 Constr. rmsd 3.14413e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30076999 vol min/aver 0.366! load imb.: force 15.1% pme mesh/force 1.092 Step Time 30077000 60154.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43446e+03 2.40355e+04 1.79669e+04 2.14838e+02 3.53825e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62482e+04 -2.22482e+03 -2.59420e+05 6.32327e+02 -1.44575e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52061e+04 -8.93685e+04 1.05606e+06 2.95495e+02 2.37311e+02 Constr. rmsd 2.96353e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30077999 vol min/aver 0.379! load imb.: force 11.5% pme mesh/force 1.092 Step Time 30078000 60156.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57757e+03 2.43775e+04 1.79207e+04 1.99173e+02 3.34496e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59863e+04 -2.11013e+03 -2.58947e+05 6.19324e+02 -1.44031e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46681e+04 -8.93633e+04 1.05611e+06 2.92615e+02 -5.28605e+02 Constr. rmsd 3.02492e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 30078999 vol min/aver 0.369! load imb.: force 10.1% pme mesh/force 1.077 Step Time 30079000 60158.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46686e+03 2.45045e+04 1.81357e+04 2.02694e+02 3.49922e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60267e+04 -2.51209e+03 -2.59332e+05 6.10385e+02 -1.44398e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47334e+04 -8.96644e+04 1.05632e+06 2.92965e+02 -6.80710e+02 Constr. rmsd 2.78977e-06 DD step 30079999 vol min/aver 0.351 load imb.: force 12.6% pme mesh/force 1.069 Step Time 30080000 60160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54082e+03 2.43242e+04 1.81856e+04 1.59832e+02 3.45491e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62774e+04 -1.83132e+03 -2.59823e+05 6.29678e+02 -1.44082e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55620e+04 -8.85202e+04 1.05635e+06 2.97400e+02 4.07797e+02 Constr. rmsd 2.99858e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30080999 vol min/aver 0.364! load imb.: force 8.1% pme mesh/force 1.058 Step Time 30081000 60162.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60576e+03 2.41481e+04 1.80647e+04 1.95604e+02 3.39299e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63461e+04 -2.14882e+03 -2.59762e+05 5.71656e+02 -1.44586e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52787e+04 -8.93077e+04 1.05654e+06 2.95884e+02 -1.91292e+02 Constr. rmsd 3.17351e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30081999 vol min/aver 0.341! load imb.: force 8.7% pme mesh/force 1.067 Step Time 30082000 60164.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47991e+03 2.42566e+04 1.80369e+04 1.65855e+02 3.43900e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64458e+04 -2.12836e+03 -2.59512e+05 5.94751e+02 -1.44221e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48828e+04 -8.93384e+04 1.05642e+06 2.93764e+02 -2.29350e+02 Constr. rmsd 2.87157e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 30082999 vol min/aver 0.349! load imb.: force 11.4% pme mesh/force 1.111 Step Time 30083000 60166.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27346e+03 2.42608e+04 1.81499e+04 2.02166e+02 3.48155e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61365e+04 -2.12454e+03 -2.60091e+05 6.10768e+02 -1.45100e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52378e+04 -8.98624e+04 1.05653e+06 2.95665e+02 8.71967e+02 Constr. rmsd 2.91312e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30083999 vol min/aver 0.349! load imb.: force 7.8% pme mesh/force 1.094 Step Time 30084000 60168.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53555e+03 2.42842e+04 1.80783e+04 1.80009e+02 3.50969e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63396e+04 -2.18922e+03 -2.59268e+05 6.42567e+02 -1.43887e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52929e+04 -8.85940e+04 1.05661e+06 2.95959e+02 1.99063e+01 Constr. rmsd 2.86556e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30084999 vol min/aver 0.345! load imb.: force 11.5% pme mesh/force 1.100 Step Time 30085000 60170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46171e+03 2.42455e+04 1.80002e+04 1.92106e+02 3.34067e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60342e+04 -1.81098e+03 -2.60033e+05 6.31671e+02 -1.44938e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48740e+04 -9.00636e+04 1.05667e+06 2.93717e+02 -2.29695e+02 Constr. rmsd 2.94774e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 30085999 vol min/aver 0.371! load imb.: force 10.8% pme mesh/force 1.051 Step Time 30086000 60172.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53221e+03 2.43483e+04 1.80694e+04 1.94368e+02 3.40011e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63308e+04 -2.36505e+03 -2.59428e+05 6.05641e+02 -1.44313e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50312e+04 -8.92815e+04 1.05669e+06 2.94559e+02 1.22194e+02 Constr. rmsd 3.06846e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30086999 vol min/aver 0.367! load imb.: force 11.0% pme mesh/force 1.039 Step Time 30087000 60174.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63359e+03 2.40267e+04 1.81555e+04 1.45457e+02 3.49150e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62854e+04 -2.67989e+03 -2.58885e+05 6.30116e+02 -1.44197e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54417e+04 -8.87554e+04 1.05678e+06 2.96756e+02 -9.09764e+01 Constr. rmsd 3.00926e-06 DD step 30087999 vol min/aver 0.352 load imb.: force 9.9% pme mesh/force 1.057 Step Time 30088000 60176.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50195e+03 2.37836e+04 1.81593e+04 1.72545e+02 3.48117e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61983e+04 -2.20140e+03 -2.58561e+05 6.21583e+02 -1.43844e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53043e+04 -8.85400e+04 1.05658e+06 2.96021e+02 1.82247e+02 Constr. rmsd 2.92534e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30088999 vol min/aver 0.327! load imb.: force 23.2% pme mesh/force 1.046 Step Time 30089000 60178.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56339e+03 2.45780e+04 1.80025e+04 1.27794e+02 3.49685e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64030e+04 -2.47702e+03 -2.58504e+05 6.33404e+02 -1.43176e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54046e+04 -8.77718e+04 1.05662e+06 2.96557e+02 -2.38988e+02 Constr. rmsd 3.01344e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30089999 vol min/aver 0.331! load imb.: force 9.8% pme mesh/force 1.108 Step Time 30090000 60180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42960e+03 2.45707e+04 1.81220e+04 1.70042e+02 3.49614e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63156e+04 -1.76630e+03 -2.59440e+05 6.37203e+02 -1.43465e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60293e+04 -8.74353e+04 1.05659e+06 2.99901e+02 4.03974e+02 Constr. rmsd 2.99208e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 30090999 vol min/aver 0.334! load imb.: force 10.2% pme mesh/force 1.081 Step Time 30091000 60182.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60802e+03 2.41421e+04 1.80446e+04 1.77285e+02 3.44633e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62603e+04 -2.37974e+03 -2.58539e+05 5.86711e+02 -1.43653e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56784e+04 -8.79750e+04 1.05665e+06 2.98023e+02 -2.00666e+02 Constr. rmsd 3.02329e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30091999 vol min/aver 0.332! load imb.: force 12.9% pme mesh/force 1.142 Step Time 30092000 60184.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59493e+03 2.41658e+04 1.80051e+04 1.81575e+02 3.45541e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60547e+04 -2.51876e+03 -2.58603e+05 5.94409e+02 -1.44070e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49315e+04 -8.91382e+04 1.05680e+06 2.94025e+02 -1.14887e+02 Constr. rmsd 3.10330e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30092999 vol min/aver 0.319! load imb.: force 12.3% pme mesh/force 1.030 Step Time 30093000 60186.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55590e+03 2.45524e+04 1.80467e+04 1.74611e+02 3.40330e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60912e+04 -2.26378e+03 -2.58576e+05 6.11034e+02 -1.43405e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53193e+04 -8.80856e+04 1.05681e+06 2.96101e+02 -1.10754e+02 Constr. rmsd 2.91914e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30093999 vol min/aver 0.318! load imb.: force 15.0% pme mesh/force 1.083 Step Time 30094000 60188.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41946e+03 2.40324e+04 1.80060e+04 1.86345e+02 3.44136e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62929e+04 -1.83980e+03 -2.59391e+05 6.25916e+02 -1.44226e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53572e+04 -8.88687e+04 1.05689e+06 2.96304e+02 -2.45063e+02 Constr. rmsd 3.00789e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30094999 vol min/aver 0.309! load imb.: force 13.3% pme mesh/force 1.100 Step Time 30095000 60190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68407e+03 2.45068e+04 1.79372e+04 2.21146e+02 3.42919e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63074e+04 -1.83864e+03 -2.60069e+05 5.85397e+02 -1.44237e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52438e+04 -8.89931e+04 1.05694e+06 2.95697e+02 -4.80037e+02 Constr. rmsd 2.98441e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30095999 vol min/aver 0.323! load imb.: force 8.8% pme mesh/force 1.082 Step Time 30096000 60192.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63438e+03 2.39741e+04 1.78985e+04 1.95282e+02 3.48086e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61667e+04 -1.94565e+03 -2.59658e+05 6.05060e+02 -1.44649e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48451e+04 -8.98041e+04 1.05686e+06 2.93563e+02 -1.60122e+02 Constr. rmsd 3.14437e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 30096999 vol min/aver 0.327! load imb.: force 9.8% pme mesh/force 1.107 Step Time 30097000 60194.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45564e+03 2.44075e+04 1.79457e+04 1.85265e+02 3.59273e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63666e+04 -2.28960e+03 -2.59332e+05 6.28449e+02 -1.44039e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57352e+04 -8.83041e+04 1.05691e+06 2.98327e+02 9.03877e+01 Constr. rmsd 2.96976e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30097999 vol min/aver 0.319! load imb.: force 11.8% pme mesh/force 1.107 Step Time 30098000 60196.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58917e+03 2.46112e+04 1.78860e+04 1.80131e+02 3.42598e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61796e+04 -2.18306e+03 -2.59600e+05 6.27807e+02 -1.44284e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59174e+04 -8.83662e+04 1.05693e+06 2.99302e+02 8.11158e+01 Constr. rmsd 3.15397e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30098999 vol min/aver 0.309! load imb.: force 12.4% pme mesh/force 1.068 Step Time 30099000 60198.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58265e+03 2.45531e+04 1.79327e+04 1.71782e+02 3.33200e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61468e+04 -2.47942e+03 -2.58427e+05 6.18102e+02 -1.43570e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52090e+04 -8.83605e+04 1.05706e+06 2.95511e+02 -1.15592e+02 Constr. rmsd 2.95972e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30099999 vol min/aver 0.332! load imb.: force 8.7% pme mesh/force 1.099 Step Time 30100000 60200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48310e+03 2.44033e+04 1.80521e+04 1.39193e+02 3.39398e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60536e+04 -2.15029e+03 -2.59613e+05 5.93177e+02 -1.44645e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53563e+04 -8.92884e+04 1.05717e+06 2.96299e+02 3.58522e+02 Constr. rmsd 2.99159e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30100999 vol min/aver 0.321! load imb.: force 12.9% pme mesh/force 1.045 Step Time 30101000 60202.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56423e+03 2.42371e+04 1.81339e+04 1.76896e+02 3.44469e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60090e+04 -2.02098e+03 -2.59583e+05 6.25087e+02 -1.44413e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53654e+04 -8.90473e+04 1.05721e+06 2.96348e+02 4.73038e+02 Constr. rmsd 3.09793e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30101999 vol min/aver 0.331! load imb.: force 12.4% pme mesh/force 1.110 Step Time 30102000 60204.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50264e+03 2.44236e+04 1.79906e+04 1.61326e+02 3.46793e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60566e+04 -2.80001e+03 -2.58064e+05 6.07538e+02 -1.43654e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52540e+04 -8.84000e+04 1.05717e+06 2.95751e+02 2.05472e+02 Constr. rmsd 3.08632e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30102999 vol min/aver 0.330! load imb.: force 12.6% pme mesh/force 1.096 Step Time 30103000 60206.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63465e+03 2.42950e+04 1.81322e+04 1.91482e+02 3.41495e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60391e+04 -2.34600e+03 -2.59587e+05 5.88820e+02 -1.44637e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51969e+04 -8.94400e+04 1.05726e+06 2.95446e+02 1.94088e+01 Constr. rmsd 3.15707e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30103999 vol min/aver 0.307! load imb.: force 10.5% pme mesh/force 1.074 Step Time 30104000 60208.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35480e+03 2.42563e+04 1.80443e+04 2.02656e+02 3.46212e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60098e+04 -2.79806e+03 -2.58881e+05 6.47800e+02 -1.44701e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53599e+04 -8.93410e+04 1.05745e+06 2.96318e+02 -4.29138e+01 Constr. rmsd 2.96681e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30104999 vol min/aver 0.307! load imb.: force 9.8% pme mesh/force 1.049 Step Time 30105000 60210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45146e+03 2.45339e+04 1.80754e+04 1.86918e+02 3.39910e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58052e+04 -2.93571e+03 -2.58915e+05 5.92618e+02 -1.44806e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52979e+04 -8.95078e+04 1.05753e+06 2.95986e+02 -2.35883e+02 Constr. rmsd 3.09416e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30105999 vol min/aver 0.315! load imb.: force 14.6% pme mesh/force 1.090 Step Time 30106000 60212.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26365e+03 2.40134e+04 1.81817e+04 1.99037e+02 3.43539e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58459e+04 -2.36741e+03 -2.59533e+05 5.80585e+02 -1.45380e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49961e+04 -9.03842e+04 1.05757e+06 2.94371e+02 1.78363e+02 Constr. rmsd 3.03432e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30106999 vol min/aver 0.312! load imb.: force 12.9% pme mesh/force 1.069 Step Time 30107000 60214.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42731e+03 2.42899e+04 1.79090e+04 1.87935e+02 3.36019e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62315e+04 -2.05909e+03 -2.59590e+05 6.03939e+02 -1.44640e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48038e+04 -8.98358e+04 1.05756e+06 2.93341e+02 -2.17153e+02 Constr. rmsd 3.08175e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30107999 vol min/aver 0.314! load imb.: force 10.5% pme mesh/force 1.064 Step Time 30108000 60216.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62115e+03 2.39971e+04 1.80817e+04 1.82362e+02 3.38264e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64458e+04 -2.33343e+03 -2.58825e+05 5.84089e+02 -1.43864e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54318e+04 -8.84317e+04 1.05759e+06 2.96703e+02 -1.55705e+02 Constr. rmsd 3.06030e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 30108999 vol min/aver 0.325! load imb.: force 10.6% pme mesh/force 1.050 Step Time 30109000 60218.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51431e+03 2.46004e+04 1.80886e+04 2.26583e+02 3.46226e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60642e+04 -2.61009e+03 -2.59048e+05 6.38623e+02 -1.44064e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57063e+04 -8.83572e+04 1.05770e+06 2.98172e+02 -2.14524e+02 Constr. rmsd 3.07559e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 30109999 vol min/aver 0.330! load imb.: force 11.7% pme mesh/force 1.070 Step Time 30110000 60220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60388e+03 2.46561e+04 1.80531e+04 1.49638e+02 3.45502e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60973e+04 -3.20208e+03 -2.58493e+05 5.74797e+02 -1.44105e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44891e+04 -8.96164e+04 1.05776e+06 2.91657e+02 -4.76272e+02 Constr. rmsd 2.79631e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30110999 vol min/aver 0.375! load imb.: force 12.3% pme mesh/force 1.049 Step Time 30111000 60222.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70100e+03 2.41884e+04 1.81283e+04 2.01131e+02 3.38758e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61326e+04 -2.05702e+03 -2.60298e+05 6.10810e+02 -1.45005e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49656e+04 -9.00398e+04 1.05786e+06 2.94207e+02 2.08652e+02 Constr. rmsd 2.84426e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30111999 vol min/aver 0.336! load imb.: force 11.7% pme mesh/force 1.058 Step Time 30112000 60224.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30781e+03 2.45894e+04 1.81379e+04 1.98917e+02 3.37214e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60348e+04 -2.22839e+03 -2.60144e+05 6.15649e+02 -1.45115e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57849e+04 -8.93305e+04 1.05769e+06 2.98593e+02 3.35854e+02 Constr. rmsd 2.97826e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30112999 vol min/aver 0.333! load imb.: force 13.0% pme mesh/force 1.052 Step Time 30113000 60226.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45991e+03 2.43489e+04 1.80966e+04 2.25493e+02 3.47492e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57053e+04 -1.83426e+03 -2.59677e+05 5.80667e+02 -1.44619e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53694e+04 -8.92495e+04 1.05755e+06 2.96369e+02 2.11817e+02 Constr. rmsd 3.16540e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30113999 vol min/aver 0.337! load imb.: force 12.3% pme mesh/force 1.079 Step Time 30114000 60228.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53533e+03 2.42854e+04 1.79447e+04 1.83191e+02 3.47619e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60136e+04 -2.45529e+03 -2.59142e+05 6.08886e+02 -1.44550e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59971e+04 -8.85530e+04 1.05757e+06 2.99729e+02 -3.14061e+02 Constr. rmsd 3.05056e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30114999 vol min/aver 0.328! load imb.: force 9.2% pme mesh/force 1.073 Step Time 30115000 60230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62414e+03 2.46648e+04 1.82207e+04 1.89157e+02 3.32241e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60336e+04 -2.74549e+03 -2.58421e+05 6.12234e+02 -1.43500e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58458e+04 -8.76539e+04 1.05753e+06 2.98919e+02 -8.14861e+02 Constr. rmsd 2.98944e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 30115999 vol min/aver 0.325! load imb.: force 7.5% pme mesh/force 1.094 Step Time 30116000 60232.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56736e+03 2.42707e+04 1.79202e+04 1.76955e+02 3.42567e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61379e+04 -1.93361e+03 -2.59563e+05 6.08732e+02 -1.44389e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56589e+04 -8.87299e+04 1.05767e+06 2.97919e+02 3.77239e+02 Constr. rmsd 3.00798e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30116999 vol min/aver 0.328! load imb.: force 14.8% pme mesh/force 1.092 Step Time 30117000 60234.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58003e+03 2.43734e+04 1.79417e+04 2.08497e+02 3.36807e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61395e+04 -2.71794e+03 -2.58653e+05 6.19689e+02 -1.44140e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50980e+04 -8.90425e+04 1.05784e+06 2.94916e+02 2.13520e+00 Constr. rmsd 2.98493e-06 DD step 30117999 vol min/aver 0.314 load imb.: force 11.9% pme mesh/force 1.069 Step Time 30118000 60236.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47325e+03 2.41037e+04 1.78868e+04 1.61700e+02 3.39464e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62924e+04 -1.81710e+03 -2.60355e+05 6.19218e+02 -1.45241e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54833e+04 -8.97574e+04 1.05777e+06 2.96978e+02 1.64848e+02 Constr. rmsd 2.89995e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30118999 vol min/aver 0.348! load imb.: force 9.4% pme mesh/force 1.070 Step Time 30119000 60238.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45264e+03 2.39993e+04 1.79763e+04 2.15164e+02 3.40077e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61647e+04 -2.87551e+03 -2.59829e+05 6.28208e+02 -1.45868e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51674e+04 -9.07003e+04 1.05783e+06 2.95288e+02 -2.83901e+02 Constr. rmsd 2.89877e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30119999 vol min/aver 0.331! load imb.: force 9.7% pme mesh/force 1.049 Step Time 30120000 60240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49985e+03 2.40945e+04 1.79550e+04 1.82310e+02 3.46418e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63636e+04 -2.35408e+03 -2.59832e+05 6.30483e+02 -1.44996e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48967e+04 -9.00995e+04 1.05799e+06 2.93838e+02 -3.05826e+02 Constr. rmsd 2.99161e-06 DD step 30120999 vol min/aver 0.316 load imb.: force 11.1% pme mesh/force 1.073 Step Time 30121000 60242.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52806e+03 2.39270e+04 1.79157e+04 2.00186e+02 3.45249e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60971e+04 -2.40013e+03 -2.59847e+05 5.72228e+02 -1.45555e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47704e+04 -9.07843e+04 1.05794e+06 2.93163e+02 -2.11162e+02 Constr. rmsd 3.08083e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30121999 vol min/aver 0.297! load imb.: force 10.1% pme mesh/force 1.063 Step Time 30122000 60244.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31828e+03 2.46249e+04 1.78945e+04 1.70895e+02 3.38957e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58253e+04 -2.19632e+03 -2.58995e+05 6.23918e+02 -1.44344e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47788e+04 -8.95651e+04 1.05799e+06 2.93208e+02 1.89083e+00 Constr. rmsd 3.00601e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30122999 vol min/aver 0.312! load imb.: force 11.3% pme mesh/force 1.067 Step Time 30123000 60246.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40537e+03 2.44099e+04 1.79604e+04 1.98682e+02 3.36384e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60151e+04 -2.44399e+03 -2.58611e+05 6.14770e+02 -1.44087e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46271e+04 -8.94595e+04 1.05785e+06 2.92396e+02 -4.08338e+02 Constr. rmsd 2.93924e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30123999 vol min/aver 0.335! load imb.: force 7.7% pme mesh/force 1.069 Step Time 30124000 60248.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59721e+03 2.44013e+04 1.80159e+04 1.71777e+02 3.44057e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62181e+04 -1.88513e+03 -2.58946e+05 6.45909e+02 -1.43340e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56842e+04 -8.76561e+04 1.05797e+06 2.98054e+02 4.46278e+01 Constr. rmsd 2.98004e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30124999 vol min/aver 0.335! load imb.: force 10.4% pme mesh/force 1.123 Step Time 30125000 60250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52317e+03 2.44707e+04 1.83330e+04 1.56293e+02 3.44032e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62903e+04 -2.50532e+03 -2.59593e+05 6.03786e+02 -1.44281e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51010e+04 -8.91798e+04 1.05812e+06 2.94932e+02 -9.99533e+01 Constr. rmsd 2.94468e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30125999 vol min/aver 0.323! load imb.: force 9.6% pme mesh/force 1.052 Step Time 30126000 60252.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52322e+03 2.44061e+04 1.80281e+04 1.87777e+02 3.42151e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60726e+04 -2.76499e+03 -2.58597e+05 5.78199e+02 -1.44144e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51831e+04 -8.89614e+04 1.05815e+06 2.95372e+02 3.23184e+02 Constr. rmsd 3.15293e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30126999 vol min/aver 0.349! load imb.: force 9.2% pme mesh/force 1.066 Step Time 30127000 60254.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46715e+03 2.44588e+04 1.81265e+04 1.63378e+02 3.38063e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60891e+04 -1.94782e+03 -2.59867e+05 5.92443e+02 -1.44537e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52785e+04 -8.92586e+04 1.05823e+06 2.95882e+02 -1.25162e+02 Constr. rmsd 3.01792e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 30127999 vol min/aver 0.328! load imb.: force 8.9% pme mesh/force 1.083 Step Time 30128000 60256.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50743e+03 2.41996e+04 1.80524e+04 2.14533e+02 3.35302e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59769e+04 -2.27141e+03 -2.59993e+05 6.13999e+02 -1.45346e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52748e+04 -9.00714e+04 1.05835e+06 2.95863e+02 -1.62162e+02 Constr. rmsd 3.04445e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30128999 vol min/aver 0.326! load imb.: force 10.9% pme mesh/force 1.055 Step Time 30129000 60258.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49854e+03 2.37769e+04 1.81131e+04 1.86266e+02 3.38751e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61210e+04 -2.49185e+03 -2.59601e+05 6.20832e+02 -1.45389e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51521e+04 -9.02367e+04 1.05841e+06 2.95206e+02 1.97420e+02 Constr. rmsd 2.96220e-06 DD step 30129999 vol min/aver 0.321 load imb.: force 9.9% pme mesh/force 1.046 Step Time 30130000 60260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53883e+03 2.43900e+04 1.81746e+04 1.60992e+02 3.35981e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63177e+04 -2.44590e+03 -2.59690e+05 6.57071e+02 -1.44537e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54069e+04 -8.91298e+04 1.05847e+06 2.96570e+02 1.19016e+02 Constr. rmsd 2.92605e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30130999 vol min/aver 0.339! load imb.: force 11.2% pme mesh/force 1.057 Step Time 30131000 60262.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38544e+03 2.47286e+04 1.80063e+04 1.90225e+02 3.45423e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61012e+04 -2.72618e+03 -2.58934e+05 6.05281e+02 -1.44189e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56957e+04 -8.84928e+04 1.05854e+06 2.98116e+02 -1.88970e+01 Constr. rmsd 3.11624e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 30131999 vol min/aver 0.351! load imb.: force 11.3% pme mesh/force 1.041 Step Time 30132000 60264.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45513e+03 2.45627e+04 1.80931e+04 2.09309e+02 3.36840e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61726e+04 -2.87353e+03 -2.59000e+05 6.07603e+02 -1.44405e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54511e+04 -8.89537e+04 1.05871e+06 2.96806e+02 -1.27704e+02 Constr. rmsd 3.03433e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 30132999 vol min/aver 0.343! load imb.: force 9.2% pme mesh/force 1.066 Step Time 30133000 60266.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29239e+03 2.43035e+04 1.80702e+04 2.42295e+02 3.39542e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62581e+04 -2.32502e+03 -2.59483e+05 6.07382e+02 -1.44639e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56256e+04 -8.90129e+04 1.05842e+06 2.97740e+02 1.93946e+02 Constr. rmsd 3.06366e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30133999 vol min/aver 0.359! load imb.: force 10.0% pme mesh/force 1.049 Step Time 30134000 60268.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40229e+03 2.45854e+04 1.81095e+04 2.04234e+02 3.53356e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62565e+04 -2.49460e+03 -2.59406e+05 6.27187e+02 -1.44181e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57972e+04 -8.83843e+04 1.05844e+06 2.98659e+02 4.23663e+02 Constr. rmsd 2.94888e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30134999 vol min/aver 0.317! load imb.: force 10.6% pme mesh/force 1.101 Step Time 30135000 60270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58627e+03 2.39572e+04 1.79070e+04 1.76105e+02 3.48780e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62236e+04 -2.32088e+03 -2.59521e+05 6.33843e+02 -1.44870e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56417e+04 -8.92284e+04 1.05854e+06 2.97826e+02 2.67464e+02 Constr. rmsd 3.10486e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30135999 vol min/aver 0.288! load imb.: force 11.0% pme mesh/force 1.099 Step Time 30136000 60272.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66936e+03 2.43338e+04 1.80869e+04 2.16899e+02 3.47474e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60309e+04 -2.35456e+03 -2.59393e+05 6.18454e+02 -1.44317e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54371e+04 -8.88797e+04 1.05853e+06 2.96731e+02 -2.91736e+02 Constr. rmsd 2.89718e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 30136999 vol min/aver 0.299! load imb.: force 8.5% pme mesh/force 1.083 Step Time 30137000 60274.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55640e+03 2.42741e+04 1.81203e+04 1.83724e+02 3.43959e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60897e+04 -2.15935e+03 -2.59253e+05 5.90856e+02 -1.44158e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56782e+04 -8.84799e+04 1.05863e+06 2.98022e+02 -3.73407e+01 Constr. rmsd 3.02324e-06 DD step 30137999 vol min/aver 0.290 load imb.: force 11.7% pme mesh/force 1.053 Step Time 30138000 60276.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53915e+03 2.47233e+04 1.82118e+04 2.06090e+02 3.38111e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60001e+04 -2.57009e+03 -2.58384e+05 5.98109e+02 -1.43294e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56541e+04 -8.76403e+04 1.05852e+06 2.97893e+02 -1.80430e+01 Constr. rmsd 2.98745e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 30138999 vol min/aver 0.304! load imb.: force 9.2% pme mesh/force 1.062 Step Time 30139000 60278.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50483e+03 2.40765e+04 1.79985e+04 1.54819e+02 3.38798e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63665e+04 -1.97001e+03 -2.59581e+05 5.86138e+02 -1.44476e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60422e+04 -8.84338e+04 1.05852e+06 2.99970e+02 -8.83496e+01 Constr. rmsd 3.09258e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 30139999 vol min/aver 0.309! load imb.: force 11.4% pme mesh/force 1.064 Step Time 30140000 60280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53466e+03 2.46534e+04 1.80154e+04 2.04443e+02 3.34306e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61999e+04 -1.53385e+03 -2.60056e+05 6.29967e+02 -1.44010e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53831e+04 -8.86264e+04 1.05862e+06 2.96442e+02 -3.85260e+01 Constr. rmsd 3.01911e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30140999 vol min/aver 0.321! load imb.: force 10.6% pme mesh/force 1.052 Step Time 30141000 60282.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53175e+03 2.42276e+04 1.80252e+04 1.63728e+02 3.45293e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62334e+04 -2.08619e+03 -2.59815e+05 5.65375e+02 -1.44701e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50626e+04 -8.96385e+04 1.05870e+06 2.94727e+02 4.44640e+02 Constr. rmsd 2.99135e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30141999 vol min/aver 0.303! load imb.: force 13.1% pme mesh/force 1.108 Step Time 30142000 60284.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45420e+03 2.41924e+04 1.80913e+04 1.87631e+02 3.47389e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61978e+04 -2.84428e+03 -2.59826e+05 6.05706e+02 -1.45467e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.40051e+04 -9.14623e+04 1.05895e+06 2.89066e+02 -4.12528e+02 Constr. rmsd 2.92603e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30142999 vol min/aver 0.314! load imb.: force 15.0% pme mesh/force 1.046 Step Time 30143000 60286.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55441e+03 2.43633e+04 1.80701e+04 2.32693e+02 3.52080e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61949e+04 -1.89150e+03 -2.60199e+05 6.21238e+02 -1.44533e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42928e+04 -9.02407e+04 1.05900e+06 2.90606e+02 1.56917e+02 Constr. rmsd 2.87270e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30143999 vol min/aver 0.321! load imb.: force 11.8% pme mesh/force 1.080 Step Time 30144000 60288.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39471e+03 2.40936e+04 1.79884e+04 1.27227e+02 3.50918e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63240e+04 -2.06299e+03 -2.60136e+05 6.10948e+02 -1.45151e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51469e+04 -9.00039e+04 1.05893e+06 2.95178e+02 3.70718e+02 Constr. rmsd 3.01758e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 30144999 vol min/aver 0.329! load imb.: force 11.9% pme mesh/force 1.118 Step Time 30145000 60290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43601e+03 2.43660e+04 1.80390e+04 2.06518e+02 3.51229e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62252e+04 -2.01188e+03 -2.59152e+05 5.93897e+02 -1.43785e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54376e+04 -8.83476e+04 1.05887e+06 2.96734e+02 1.06058e+03 Constr. rmsd 3.03950e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30145999 vol min/aver 0.329! load imb.: force 9.3% pme mesh/force 1.131 Step Time 30146000 60292.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43874e+03 2.45239e+04 1.80295e+04 2.57801e+02 3.33276e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62991e+04 -1.80795e+03 -2.60169e+05 6.27511e+02 -1.44467e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50210e+04 -8.94463e+04 1.05873e+06 2.94504e+02 -2.74106e+02 Constr. rmsd 2.96382e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30146999 vol min/aver 0.347! load imb.: force 9.3% pme mesh/force 1.098 Step Time 30147000 60294.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35705e+03 2.43378e+04 1.80220e+04 1.61952e+02 3.43874e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62535e+04 -2.46339e+03 -2.59257e+05 6.36140e+02 -1.44513e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53168e+04 -8.91964e+04 1.05892e+06 2.96087e+02 2.30228e+02 Constr. rmsd 3.24550e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30147999 vol min/aver 0.355! load imb.: force 10.0% pme mesh/force 1.111 Step Time 30148000 60296.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37504e+03 2.45623e+04 1.80204e+04 1.88415e+02 3.45968e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60801e+04 -2.34758e+03 -2.59804e+05 6.33846e+02 -1.44832e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53161e+04 -8.95158e+04 1.05908e+06 2.96084e+02 -9.26511e+01 Constr. rmsd 2.89833e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30148999 vol min/aver 0.329! load imb.: force 10.4% pme mesh/force 1.101 Step Time 30149000 60298.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38980e+03 2.42313e+04 1.79429e+04 1.61644e+02 3.41421e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61810e+04 -2.54425e+03 -2.59932e+05 5.97903e+02 -1.45558e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55572e+04 -9.00006e+04 1.05894e+06 2.97374e+02 -3.57491e+02 Constr. rmsd 3.08031e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30149999 vol min/aver 0.351! load imb.: force 11.2% pme mesh/force 1.078 Step Time 30150000 60300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51498e+03 2.46243e+04 1.79747e+04 2.06732e+02 3.36777e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61288e+04 -1.29500e+03 -2.60312e+05 6.05395e+02 -1.44184e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57353e+04 -8.84487e+04 1.05916e+06 2.98327e+02 -9.20911e+01 Constr. rmsd 3.07833e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30150999 vol min/aver 0.351! load imb.: force 13.4% pme mesh/force 1.082 Step Time 30151000 60302.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46727e+03 2.39340e+04 1.79638e+04 1.85836e+02 3.35298e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61919e+04 -1.94246e+03 -2.59797e+05 6.19569e+02 -1.45024e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46006e+04 -9.04236e+04 1.05907e+06 2.92254e+02 2.43111e+01 Constr. rmsd 2.93366e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30151999 vol min/aver 0.344! load imb.: force 10.8% pme mesh/force 1.087 Step Time 30152000 60304.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28898e+03 2.42834e+04 1.79344e+04 1.94855e+02 3.45431e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62168e+04 -2.23188e+03 -2.59414e+05 6.05194e+02 -1.44668e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55329e+04 -8.91350e+04 1.05908e+06 2.97244e+02 3.47752e+02 Constr. rmsd 2.96915e-06 DD step 30152999 vol min/aver 0.332 load imb.: force 13.6% pme mesh/force 1.066 Step Time 30153000 60306.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47770e+03 2.42884e+04 1.80367e+04 2.01553e+02 3.36114e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60942e+04 -2.33996e+03 -2.58903e+05 6.43128e+02 -1.44140e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57150e+04 -8.84252e+04 1.05916e+06 2.98219e+02 -2.16572e+01 Constr. rmsd 2.97853e-06 DD step 30153999 vol min/aver 0.311 load imb.: force 9.1% pme mesh/force 1.082 Step Time 30154000 60308.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42452e+03 2.41797e+04 1.80086e+04 1.98828e+02 3.47811e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63510e+04 -2.60394e+03 -2.59226e+05 6.35646e+02 -1.44553e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58854e+04 -8.86680e+04 1.05925e+06 2.99131e+02 1.03959e+02 Constr. rmsd 3.05598e-06 DD step 30154999 vol min/aver 0.285 load imb.: force 9.2% pme mesh/force 1.078 Step Time 30155000 60310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47251e+03 2.39892e+04 1.78993e+04 1.80921e+02 3.49522e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63052e+04 -2.93179e+03 -2.58695e+05 5.96265e+02 -1.44688e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54501e+04 -8.92381e+04 1.05918e+06 2.96801e+02 1.57406e+02 Constr. rmsd 3.04856e-06 DD step 30155999 vol min/aver 0.311 load imb.: force 10.0% pme mesh/force 1.077 Step Time 30156000 60312.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48154e+03 2.43578e+04 1.80263e+04 1.91493e+02 3.50338e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62673e+04 -1.80001e+03 -2.60080e+05 5.93564e+02 -1.44459e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48900e+04 -8.95687e+04 1.05929e+06 2.93803e+02 2.16233e+02 Constr. rmsd 2.98230e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30156999 vol min/aver 0.326! load imb.: force 10.9% pme mesh/force 1.044 Step Time 30157000 60314.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45921e+03 2.46074e+04 1.81315e+04 1.80782e+02 3.46786e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63616e+04 -2.34880e+03 -2.58824e+05 5.86899e+02 -1.43378e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52147e+04 -8.81632e+04 1.05929e+06 2.95541e+02 -7.51620e+01 Constr. rmsd 3.05085e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30157999 vol min/aver 0.300! load imb.: force 10.8% pme mesh/force 1.116 Step Time 30158000 60316.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38894e+03 2.41417e+04 1.79950e+04 1.62928e+02 3.44998e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63155e+04 -1.99102e+03 -2.59235e+05 5.80220e+02 -1.44191e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57011e+04 -8.84902e+04 1.05937e+06 2.98144e+02 4.72576e+01 Constr. rmsd 3.08400e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30158999 vol min/aver 0.317! load imb.: force 10.7% pme mesh/force 1.104 Step Time 30159000 60318.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40664e+03 2.43826e+04 1.79213e+04 2.51631e+02 3.52447e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63067e+04 -1.51178e+03 -2.59872e+05 5.79276e+02 -1.44011e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55609e+04 -8.84502e+04 1.05957e+06 2.97394e+02 5.70845e+02 Constr. rmsd 3.01825e-06 DD step 30159999 vol min/aver 0.324 load imb.: force 8.8% pme mesh/force 1.105 Step Time 30160000 60320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27411e+03 2.42183e+04 1.81484e+04 1.78338e+02 3.46081e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63031e+04 -1.91692e+03 -2.59979e+05 5.75912e+02 -1.44737e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54997e+04 -8.92374e+04 1.05964e+06 2.97066e+02 2.94979e+02 Constr. rmsd 3.07092e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30160999 vol min/aver 0.331! load imb.: force 11.5% pme mesh/force 1.053 Step Time 30161000 60322.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34333e+03 2.41263e+04 1.81556e+04 1.81616e+02 3.44291e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60601e+04 -1.87247e+03 -2.60610e+05 5.84471e+02 -1.45588e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50311e+04 -9.05570e+04 1.05974e+06 2.94558e+02 2.55995e+02 Constr. rmsd 2.91167e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30161999 vol min/aver 0.309! load imb.: force 9.6% pme mesh/force 1.110 Step Time 30162000 60324.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58590e+03 2.44459e+04 1.80189e+04 1.98259e+02 3.46728e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62283e+04 -2.47898e+03 -2.59012e+05 6.26215e+02 -1.43920e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55396e+04 -8.83808e+04 1.05967e+06 2.97280e+02 2.24341e+01 Constr. rmsd 2.94891e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30162999 vol min/aver 0.318! load imb.: force 9.3% pme mesh/force 1.079 Step Time 30163000 60326.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39709e+03 2.44550e+04 1.80290e+04 2.07764e+02 3.30888e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60279e+04 -2.15074e+03 -2.59317e+05 6.56788e+02 -1.44385e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46882e+04 -8.96972e+04 1.05968e+06 2.92722e+02 -4.08884e+02 Constr. rmsd 3.02404e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30163999 vol min/aver 0.339! load imb.: force 11.2% pme mesh/force 1.118 Step Time 30164000 60328.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50187e+03 2.40508e+04 1.79550e+04 1.65469e+02 3.44594e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62878e+04 -2.09690e+03 -2.59987e+05 6.16641e+02 -1.45061e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47636e+04 -9.02971e+04 1.05971e+06 2.93126e+02 -1.52151e+02 Constr. rmsd 3.02114e-06 DD step 30164999 vol min/aver 0.338 load imb.: force 13.1% pme mesh/force 1.093 Step Time 30165000 60330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32804e+03 2.40163e+04 1.79548e+04 1.56837e+02 3.33764e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62347e+04 -1.52971e+03 -2.60403e+05 6.57352e+02 -1.45248e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55533e+04 -8.96942e+04 1.05968e+06 2.97353e+02 1.62830e+02 Constr. rmsd 3.07465e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30165999 vol min/aver 0.345! load imb.: force 13.6% pme mesh/force 1.077 Step Time 30166000 60332.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46225e+03 2.42317e+04 1.79031e+04 1.68374e+02 3.49189e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64951e+04 -1.76057e+03 -2.59962e+05 5.97491e+02 -1.44373e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53273e+04 -8.90452e+04 1.05985e+06 2.96143e+02 2.24295e+02 Constr. rmsd 2.95957e-06 DD step 30166999 vol min/aver 0.357 load imb.: force 9.9% pme mesh/force 1.112 Step Time 30167000 60334.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43034e+03 2.42216e+04 1.80320e+04 1.72023e+02 3.43475e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61581e+04 -2.05474e+03 -2.59729e+05 6.05385e+02 -1.44730e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55351e+04 -8.91945e+04 1.05977e+06 2.97256e+02 3.82104e+02 Constr. rmsd 2.98233e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30167999 vol min/aver 0.340! load imb.: force 10.2% pme mesh/force 1.093 Step Time 30168000 60336.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34560e+03 2.44643e+04 1.80247e+04 1.66178e+02 3.43651e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62155e+04 -1.89342e+03 -2.59456e+05 5.83695e+02 -1.44113e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48391e+04 -8.92737e+04 1.05985e+06 2.93530e+02 4.69975e+02 Constr. rmsd 2.92910e-06 DD step 30168999 vol min/aver 0.317 load imb.: force 10.8% pme mesh/force 1.051 Step Time 30169000 60338.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63660e+03 2.46130e+04 1.79405e+04 1.62544e+02 3.35541e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61528e+04 -2.55536e+03 -2.59251e+05 6.68585e+02 -1.44277e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47371e+04 -8.95401e+04 1.05987e+06 2.92984e+02 -1.71977e+02 Constr. rmsd 2.90564e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30169999 vol min/aver 0.313! load imb.: force 14.1% pme mesh/force 1.112 Step Time 30170000 60340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54397e+03 2.43199e+04 1.80458e+04 1.77625e+02 3.33111e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61639e+04 -1.78678e+03 -2.59997e+05 6.62870e+02 -1.44539e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50964e+04 -8.94425e+04 1.05989e+06 2.94908e+02 -1.70933e+02 Constr. rmsd 2.95815e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30170999 vol min/aver 0.336! load imb.: force 10.0% pme mesh/force 1.054 Step Time 30171000 60342.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52837e+03 2.40526e+04 1.80524e+04 2.02650e+02 3.40850e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60522e+04 -2.16872e+03 -2.59507e+05 6.61979e+02 -1.44717e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50433e+04 -8.96736e+04 1.05982e+06 2.94623e+02 -4.06391e+02 Constr. rmsd 2.98751e-06 DD step 30171999 vol min/aver 0.319 load imb.: force 10.6% pme mesh/force 1.076 Step Time 30172000 60344.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47890e+03 2.44307e+04 1.78433e+04 1.73313e+02 3.36065e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63342e+04 -2.11499e+03 -2.59527e+05 6.29515e+02 -1.44391e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49565e+04 -8.94350e+04 1.05982e+06 2.94159e+02 2.42320e+02 Constr. rmsd 2.95099e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30172999 vol min/aver 0.322! load imb.: force 11.8% pme mesh/force 1.091 Step Time 30173000 60346.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41047e+03 2.44116e+04 1.80820e+04 1.58539e+02 3.36320e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63818e+04 -1.96631e+03 -2.59411e+05 6.24179e+02 -1.43945e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55487e+04 -8.83968e+04 1.05984e+06 2.97328e+02 4.92006e+00 Constr. rmsd 3.02606e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30173999 vol min/aver 0.309! load imb.: force 10.9% pme mesh/force 1.081 Step Time 30174000 60348.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42688e+03 2.45981e+04 1.78446e+04 1.78827e+02 3.39784e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64178e+04 -2.35949e+03 -2.59012e+05 6.28057e+02 -1.43880e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47540e+04 -8.91257e+04 1.06003e+06 2.93075e+02 -3.14300e+01 Constr. rmsd 3.01745e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30174999 vol min/aver 0.334! load imb.: force 15.3% pme mesh/force 1.073 Step Time 30175000 60350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46100e+03 2.45829e+04 1.79646e+04 1.88551e+02 3.37928e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64165e+04 -2.19989e+03 -2.59135e+05 6.26699e+02 -1.43715e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47844e+04 -8.89305e+04 1.05989e+06 2.93238e+02 1.57328e+02 Constr. rmsd 2.99306e-06 DD step 30175999 vol min/aver 0.329 load imb.: force 11.5% pme mesh/force 1.048 Step Time 30176000 60352.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48814e+03 2.44897e+04 1.81271e+04 1.99279e+02 3.49663e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63838e+04 -2.71743e+03 -2.58514e+05 6.29706e+02 -1.43417e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53474e+04 -8.80696e+04 1.05992e+06 2.96251e+02 -2.89917e+02 Constr. rmsd 2.96081e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30176999 vol min/aver 0.328! load imb.: force 14.6% pme mesh/force 1.070 Step Time 30177000 60354.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62132e+03 2.42207e+04 1.80849e+04 1.42546e+02 3.35171e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63104e+04 -2.65803e+03 -2.58749e+05 6.07564e+02 -1.44067e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54773e+04 -8.85901e+04 1.06002e+06 2.96947e+02 -7.93988e+02 Constr. rmsd 3.08563e-06 DD step 30177999 vol min/aver 0.337 load imb.: force 14.9% pme mesh/force 1.091 Step Time 30178000 60356.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36959e+03 2.44698e+04 1.78610e+04 1.80445e+02 3.45009e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64993e+04 -1.77771e+03 -2.59671e+05 6.53733e+02 -1.43964e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50192e+04 -8.89452e+04 1.06024e+06 2.94494e+02 3.72833e+02 Constr. rmsd 3.02451e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30178999 vol min/aver 0.333! load imb.: force 14.8% pme mesh/force 1.096 Step Time 30179000 60358.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49370e+03 2.44234e+04 1.77972e+04 1.98479e+02 3.35564e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62705e+04 -2.39126e+03 -2.59696e+05 6.22837e+02 -1.44926e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49204e+04 -9.00056e+04 1.06025e+06 2.93965e+02 -5.59094e+02 Constr. rmsd 3.02949e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30179999 vol min/aver 0.334! load imb.: force 11.5% pme mesh/force 1.067 Step Time 30180000 60360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44577e+03 2.45808e+04 1.76926e+04 1.68392e+02 3.41040e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65711e+04 -1.95829e+03 -2.59692e+05 5.98653e+02 -1.44182e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53557e+04 -8.88264e+04 1.06023e+06 2.96295e+02 5.06944e+02 Constr. rmsd 2.94238e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30180999 vol min/aver 0.349! load imb.: force 11.1% pme mesh/force 1.079 Step Time 30181000 60362.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36242e+03 2.39601e+04 1.78181e+04 1.98346e+02 3.44994e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64148e+04 -2.23301e+03 -2.59332e+05 6.14271e+02 -1.44747e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46309e+04 -9.01162e+04 1.06038e+06 2.92416e+02 1.16839e+02 Constr. rmsd 3.10413e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 30181999 vol min/aver 0.357! load imb.: force 9.9% pme mesh/force 1.048 Step Time 30182000 60364.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51376e+03 2.43296e+04 1.79967e+04 1.99760e+02 3.43345e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62074e+04 -2.17754e+03 -2.59567e+05 6.67625e+02 -1.44396e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58259e+04 -8.85701e+04 1.06047e+06 2.98813e+02 3.19464e+02 Constr. rmsd 3.07083e-06 DD step 30182999 vol min/aver 0.357 load imb.: force 13.8% pme mesh/force 1.095 Step Time 30183000 60366.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35072e+03 2.45215e+04 1.80417e+04 2.07807e+02 3.37620e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64313e+04 -2.34269e+03 -2.59275e+05 5.78858e+02 -1.44109e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46225e+04 -8.94869e+04 1.06048e+06 2.92371e+02 -9.37012e+01 Constr. rmsd 2.90595e-06 DD step 30183999 vol min/aver 0.334 load imb.: force 10.7% pme mesh/force 1.047 Step Time 30184000 60368.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52914e+03 2.43773e+04 1.79758e+04 1.85496e+02 3.42348e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63539e+04 -2.56370e+03 -2.59094e+05 5.97983e+02 -1.44215e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50197e+04 -8.91952e+04 1.06048e+06 2.94497e+02 -2.01816e+02 Constr. rmsd 3.07767e-06 DD step 30184999 vol min/aver 0.325 load imb.: force 20.0% pme mesh/force 0.998 Step Time 30185000 60370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54507e+03 2.43232e+04 1.79874e+04 1.86196e+02 3.40710e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62331e+04 -2.30445e+03 -2.59636e+05 5.69760e+02 -1.44689e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58001e+04 -8.88886e+04 1.06040e+06 2.98674e+02 6.15696e+01 Constr. rmsd 3.02515e-06 DD step 30185999 vol min/aver 0.357 load imb.: force 15.3% pme mesh/force 1.079 Step Time 30186000 60372.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51519e+03 2.43066e+04 1.78829e+04 1.87063e+02 3.37959e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65508e+04 -2.14109e+03 -2.59791e+05 6.58390e+02 -1.44451e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57088e+04 -8.87425e+04 1.06036e+06 2.98185e+02 1.63293e+02 Constr. rmsd 3.00725e-06 DD step 30186999 vol min/aver 0.341 load imb.: force 8.9% pme mesh/force 1.087 Step Time 30187000 60374.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69129e+03 2.46283e+04 1.77726e+04 1.80107e+02 3.34080e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63266e+04 -2.23409e+03 -2.59159e+05 6.12661e+02 -1.43840e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52777e+04 -8.85628e+04 1.06029e+06 2.95878e+02 -5.31779e+02 Constr. rmsd 2.97957e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30187999 vol min/aver 0.334! load imb.: force 10.1% pme mesh/force 1.094 Step Time 30188000 60376.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60487e+03 2.42099e+04 1.78922e+04 2.12974e+02 3.43844e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63475e+04 -2.05436e+03 -2.59928e+05 6.06109e+02 -1.44670e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54707e+04 -8.91995e+04 1.06031e+06 2.96911e+02 -1.40754e+02 Constr. rmsd 2.98201e-06 DD step 30188999 vol min/aver 0.346 load imb.: force 13.0% pme mesh/force 1.092 Step Time 30189000 60378.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46109e+03 2.44316e+04 1.79155e+04 1.78820e+02 3.37284e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61148e+04 -2.18812e+03 -2.58549e+05 6.23000e+02 -1.43640e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55406e+04 -8.80992e+04 1.06015e+06 2.97285e+02 -5.28044e+02 Constr. rmsd 2.94374e-06 DD step 30189999 vol min/aver 0.346 load imb.: force 11.2% pme mesh/force 1.089 Step Time 30190000 60380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55767e+03 2.46687e+04 1.79359e+04 1.76943e+02 3.36026e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61137e+04 -1.13717e+03 -2.59778e+05 6.24901e+02 -1.43477e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51773e+04 -8.83001e+04 1.06053e+06 2.95341e+02 2.12648e+02 Constr. rmsd 2.90210e-06 DD step 30190999 vol min/aver 0.340 load imb.: force 11.9% pme mesh/force 1.058 Step Time 30191000 60382.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59666e+03 2.43400e+04 1.79792e+04 1.85298e+02 3.43707e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62714e+04 -1.87355e+03 -2.59984e+05 5.70619e+02 -1.44477e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55319e+04 -8.89454e+04 1.06061e+06 2.97239e+02 -8.77052e+01 Constr. rmsd 3.09223e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30191999 vol min/aver 0.340! load imb.: force 10.8% pme mesh/force 1.091 Step Time 30192000 60384.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55681e+03 2.42736e+04 1.80235e+04 2.18015e+02 3.44613e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60335e+04 -2.36571e+03 -2.59468e+05 6.07270e+02 -1.44675e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52519e+04 -8.94236e+04 1.06065e+06 2.95740e+02 -3.08327e+02 Constr. rmsd 2.98850e-06 DD step 30192999 vol min/aver 0.325 load imb.: force 10.7% pme mesh/force 1.075 Step Time 30193000 60386.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51319e+03 2.44138e+04 1.78622e+04 1.61514e+02 3.35179e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60736e+04 -1.79418e+03 -2.60165e+05 5.94328e+02 -1.44989e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48360e+04 -9.01527e+04 1.06070e+06 2.93514e+02 7.42113e+01 Constr. rmsd 2.97220e-06 DD step 30193999 vol min/aver 0.322 load imb.: force 9.7% pme mesh/force 1.060 Step Time 30194000 60388.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44780e+03 2.41707e+04 1.80164e+04 2.20540e+02 3.48134e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61721e+04 -1.92799e+03 -2.59785e+05 6.26375e+02 -1.44578e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51553e+04 -8.94229e+04 1.06073e+06 2.95223e+02 -9.02443e+01 Constr. rmsd 3.08493e-06 DD step 30194999 vol min/aver 0.321 load imb.: force 9.8% pme mesh/force 1.065 Step Time 30195000 60390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32451e+03 2.41706e+04 1.81758e+04 1.83387e+02 3.37221e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60565e+04 -1.90229e+03 -2.60218e+05 6.28760e+02 -1.45208e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55273e+04 -8.96807e+04 1.06077e+06 2.97214e+02 2.94941e+02 Constr. rmsd 3.08370e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30195999 vol min/aver 0.338! load imb.: force 9.6% pme mesh/force 1.048 Step Time 30196000 60392.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31821e+03 2.46626e+04 1.78769e+04 2.05599e+02 3.34691e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60210e+04 -2.77950e+03 -2.58654e+05 6.33535e+02 -1.44369e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59806e+04 -8.83881e+04 1.06089e+06 2.99640e+02 -2.27856e+01 Constr. rmsd 3.07431e-06 DD step 30196999 vol min/aver 0.340 load imb.: force 8.9% pme mesh/force 1.060 Step Time 30197000 60394.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41364e+03 2.45789e+04 1.81286e+04 1.88921e+02 3.39566e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61658e+04 -2.79548e+03 -2.58540e+05 6.09755e+02 -1.43854e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54582e+04 -8.83957e+04 1.06092e+06 2.96844e+02 3.33815e+02 Constr. rmsd 3.13236e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30197999 vol min/aver 0.335! load imb.: force 11.0% pme mesh/force 1.050 Step Time 30198000 60396.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49320e+03 2.44963e+04 1.78122e+04 1.72687e+02 3.35474e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61176e+04 -2.42971e+03 -2.59130e+05 6.37581e+02 -1.44475e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56465e+04 -8.88288e+04 1.06103e+06 2.97852e+02 -2.92864e+02 Constr. rmsd 3.10790e-06 DD step 30198999 vol min/aver 0.333 load imb.: force 12.1% pme mesh/force 1.055 Step Time 30199000 60398.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50999e+03 2.46236e+04 1.80035e+04 1.92127e+02 3.39766e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62713e+04 -1.99377e+03 -2.59694e+05 5.89496e+02 -1.44100e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53637e+04 -8.87366e+04 1.06109e+06 2.96338e+02 -8.98980e+01 Constr. rmsd 3.03327e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30199999 vol min/aver 0.325! load imb.: force 10.2% pme mesh/force 1.076 Step Time 30200000 60400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49903e+03 2.43226e+04 1.80632e+04 1.98087e+02 3.45542e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63699e+04 -2.36930e+03 -2.59158e+05 6.08775e+02 -1.44010e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52562e+04 -8.87538e+04 1.06101e+06 2.95763e+02 1.99970e+02 Constr. rmsd 2.94648e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30200999 vol min/aver 0.323! load imb.: force 9.9% pme mesh/force 1.044 Step Time 30201000 60402.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50533e+03 2.40513e+04 1.79312e+04 1.66782e+02 3.57508e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63857e+04 -2.12105e+03 -2.59415e+05 5.48207e+02 -1.44372e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48618e+04 -8.95103e+04 1.06118e+06 2.93652e+02 5.45088e+02 Constr. rmsd 2.98309e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30201999 vol min/aver 0.327! load imb.: force 12.0% pme mesh/force 1.097 Step Time 30202000 60404.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56982e+03 2.42126e+04 1.80055e+04 2.12490e+02 3.46562e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60561e+04 -1.80597e+03 -2.59825e+05 6.24601e+02 -1.44485e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50960e+04 -8.93885e+04 1.06127e+06 2.94906e+02 2.88821e+02 Constr. rmsd 2.95187e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 30202999 vol min/aver 0.324! load imb.: force 11.8% pme mesh/force 1.049 Step Time 30203000 60406.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33930e+03 2.44918e+04 1.78086e+04 1.70711e+02 3.43295e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60301e+04 -3.00321e+03 -2.58773e+05 6.28433e+02 -1.44874e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55993e+04 -8.92746e+04 1.06126e+06 2.97599e+02 2.74455e+01 Constr. rmsd 2.95800e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30203999 vol min/aver 0.344! load imb.: force 9.2% pme mesh/force 1.055 Step Time 30204000 60408.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48013e+03 2.42919e+04 1.81038e+04 1.89863e+02 3.50252e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59694e+04 -2.22368e+03 -2.59457e+05 5.92235e+02 -1.44551e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61264e+04 -8.84243e+04 1.06130e+06 3.00421e+02 5.79115e+02 Constr. rmsd 3.05927e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30204999 vol min/aver 0.372! load imb.: force 7.9% pme mesh/force 1.067 Step Time 30205000 60410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48823e+03 2.45019e+04 1.79976e+04 1.78839e+02 3.46848e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59256e+04 -2.19870e+03 -2.59112e+05 6.42443e+02 -1.44108e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51276e+04 -8.89803e+04 1.06123e+06 2.95074e+02 4.78839e+02 Constr. rmsd 3.08148e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30205999 vol min/aver 0.367! load imb.: force 11.4% pme mesh/force 1.039 Step Time 30206000 60412.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42523e+03 2.41615e+04 1.80862e+04 1.83435e+02 3.45514e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60013e+04 -2.14518e+03 -2.59629e+05 6.13521e+02 -1.44847e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57250e+04 -8.91225e+04 1.06118e+06 2.98272e+02 -1.09086e+02 Constr. rmsd 2.97313e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30206999 vol min/aver 0.375! load imb.: force 11.8% pme mesh/force 1.032 Step Time 30207000 60414.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43233e+03 2.43748e+04 1.79947e+04 2.29626e+02 3.53151e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60358e+04 -2.06255e+03 -2.59065e+05 5.93914e+02 -1.43935e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60247e+04 -8.79099e+04 1.06125e+06 2.99877e+02 2.67448e+00 Constr. rmsd 3.21064e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30207999 vol min/aver 0.375! load imb.: force 8.9% pme mesh/force 1.042 Step Time 30208000 60416.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.83619e+03 2.45319e+04 1.81880e+04 1.92509e+02 3.38879e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59834e+04 -2.00129e+03 -2.59674e+05 6.58560e+02 -1.43896e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55445e+04 -8.83512e+04 1.06131e+06 2.97306e+02 -1.88689e+02 Constr. rmsd 3.04689e-06 DD step 30208999 vol min/aver 0.353 load imb.: force 9.8% pme mesh/force 1.094 Step Time 30209000 60418.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44463e+03 2.47405e+04 1.79156e+04 1.73105e+02 3.49954e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60836e+04 -2.01808e+03 -2.59790e+05 6.20014e+02 -1.44331e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54362e+04 -8.88951e+04 1.06121e+06 2.96726e+02 2.20472e+01 Constr. rmsd 3.00809e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30209999 vol min/aver 0.364! load imb.: force 10.4% pme mesh/force 1.069 Step Time 30210000 60420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40132e+03 2.44145e+04 1.80814e+04 1.54020e+02 3.52171e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61610e+04 -2.03440e+03 -2.59068e+05 6.22465e+02 -1.43746e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54403e+04 -8.83062e+04 1.06122e+06 2.96748e+02 -1.73345e+02 Constr. rmsd 3.05198e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30210999 vol min/aver 0.362! load imb.: force 11.4% pme mesh/force 1.068 Step Time 30211000 60422.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37862e+03 2.43090e+04 1.79985e+04 1.99088e+02 3.42805e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59662e+04 -2.93901e+03 -2.58318e+05 6.12859e+02 -1.44365e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55301e+04 -8.88348e+04 1.06121e+06 2.97229e+02 -3.50226e+02 Constr. rmsd 3.01326e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30211999 vol min/aver 0.340! load imb.: force 10.5% pme mesh/force 1.052 Step Time 30212000 60424.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56748e+03 2.42302e+04 1.78773e+04 1.97742e+02 3.51870e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62588e+04 -2.26773e+03 -2.58673e+05 6.43137e+02 -1.43647e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57492e+04 -8.78979e+04 1.06127e+06 2.98402e+02 5.38957e+01 Constr. rmsd 3.08427e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 30212999 vol min/aver 0.371! load imb.: force 10.2% pme mesh/force 1.103 Step Time 30213000 60426.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54927e+03 2.43003e+04 1.80066e+04 1.88034e+02 3.36161e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58877e+04 -2.85872e+03 -2.57945e+05 6.22924e+02 -1.43887e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52114e+04 -8.86757e+04 1.06126e+06 2.95523e+02 -2.72381e+02 Constr. rmsd 3.04263e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30213999 vol min/aver 0.352! load imb.: force 13.7% pme mesh/force 1.060 Step Time 30214000 60428.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51550e+03 2.45003e+04 1.79508e+04 1.58202e+02 3.48889e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60839e+04 -2.63296e+03 -2.58983e+05 6.08724e+02 -1.44310e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50182e+04 -8.92918e+04 1.06150e+06 2.94489e+02 -2.17829e+02 Constr. rmsd 2.91423e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30214999 vol min/aver 0.359! load imb.: force 10.8% pme mesh/force 1.086 Step Time 30215000 60430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47588e+03 2.45832e+04 1.81371e+04 1.70890e+02 3.40174e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58008e+04 -2.21333e+03 -2.58555e+05 6.23627e+02 -1.43575e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51652e+04 -8.84099e+04 1.06145e+06 2.95276e+02 -1.33581e+02 Constr. rmsd 3.12446e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30215999 vol min/aver 0.368! load imb.: force 13.0% pme mesh/force 1.051 Step Time 30216000 60432.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67572e+03 2.41302e+04 1.80261e+04 1.66460e+02 3.40770e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61107e+04 -2.91884e+03 -2.58236e+05 6.42874e+02 -1.43995e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49256e+04 -8.90692e+04 1.06162e+06 2.93993e+02 4.46791e+01 Constr. rmsd 3.01424e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30216999 vol min/aver 0.359! load imb.: force 8.9% pme mesh/force 1.065 Step Time 30217000 60434.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42264e+03 2.42531e+04 1.81648e+04 1.64791e+02 3.50100e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58767e+04 -2.43808e+03 -2.58638e+05 6.28538e+02 -1.44065e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57688e+04 -8.82962e+04 1.06151e+06 2.98507e+02 -2.59006e+01 Constr. rmsd 3.15348e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30217999 vol min/aver 0.347! load imb.: force 9.8% pme mesh/force 1.091 Step Time 30218000 60436.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43401e+03 2.45764e+04 1.81598e+04 1.83915e+02 3.35033e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57415e+04 -3.29251e+03 -2.57843e+05 6.18714e+02 -1.44070e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55517e+04 -8.85186e+04 1.06146e+06 2.97345e+02 -5.02833e+02 Constr. rmsd 3.00170e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30218999 vol min/aver 0.354! load imb.: force 9.0% pme mesh/force 1.089 Step Time 30219000 60438.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48108e+03 2.41323e+04 1.80250e+04 2.23657e+02 3.42153e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58710e+04 -1.74941e+03 -2.59367e+05 6.15297e+02 -1.44347e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50696e+04 -8.92769e+04 1.06163e+06 2.94764e+02 1.48041e+02 Constr. rmsd 3.00620e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30219999 vol min/aver 0.368! load imb.: force 13.0% pme mesh/force 1.082 Step Time 30220000 60440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53616e+03 2.42332e+04 1.79890e+04 1.65710e+02 3.43517e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57479e+04 -2.19868e+03 -2.58772e+05 6.35369e+02 -1.44228e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51235e+04 -8.91043e+04 1.06173e+06 2.95053e+02 -3.05224e+02 Constr. rmsd 3.07032e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 30220999 vol min/aver 0.342! load imb.: force 9.9% pme mesh/force 1.090 Step Time 30221000 60442.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68499e+03 2.46416e+04 1.80783e+04 1.71565e+02 3.40790e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58596e+04 -2.08009e+03 -2.59257e+05 6.09284e+02 -1.43884e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51430e+04 -8.87412e+04 1.06176e+06 2.95157e+02 8.51546e+01 Constr. rmsd 3.02376e-06 DD step 30221999 vol min/aver 0.329 load imb.: force 10.0% pme mesh/force 1.118 Step Time 30222000 60444.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63726e+03 2.42754e+04 1.80815e+04 1.79512e+02 3.38681e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58263e+04 -2.51973e+03 -2.59107e+05 6.63950e+02 -1.44576e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52005e+04 -8.93758e+04 1.06194e+06 2.95465e+02 -5.77924e+02 Constr. rmsd 2.92666e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30222999 vol min/aver 0.347! load imb.: force 10.2% pme mesh/force 1.099 Step Time 30223000 60446.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50665e+03 2.41220e+04 1.78920e+04 2.32024e+02 3.52920e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60479e+04 -1.60163e+03 -2.59694e+05 6.60773e+02 -1.44305e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53286e+04 -8.89760e+04 1.06195e+06 2.96150e+02 4.77641e+00 Constr. rmsd 3.11244e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30223999 vol min/aver 0.351! load imb.: force 12.2% pme mesh/force 1.086 Step Time 30224000 60448.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49270e+03 2.44507e+04 1.79450e+04 1.76777e+02 3.41480e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58771e+04 -2.32828e+03 -2.59006e+05 6.39375e+02 -1.44338e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57175e+04 -8.86202e+04 1.06187e+06 2.98232e+02 9.61999e+01 Constr. rmsd 3.21082e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 30224999 vol min/aver 0.353! load imb.: force 15.8% pme mesh/force 1.018 Step Time 30225000 60450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55413e+03 2.44113e+04 1.80236e+04 1.75417e+02 3.51841e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58592e+04 -2.23732e+03 -2.58605e+05 6.22823e+02 -1.43678e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60866e+04 -8.75910e+04 1.06193e+06 3.00208e+02 3.25855e+02 Constr. rmsd 3.05062e-06 DD step 30225999 vol min/aver 0.360 load imb.: force 10.5% pme mesh/force 1.081 Step Time 30226000 60452.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72292e+03 2.43985e+04 1.80186e+04 2.12117e+02 3.38246e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60774e+04 -2.65215e+03 -2.58106e+05 6.37248e+02 -1.43309e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51736e+04 -8.81355e+04 1.06185e+06 2.95321e+02 -1.37542e+02 Constr. rmsd 3.06314e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30226999 vol min/aver 0.351! load imb.: force 11.6% pme mesh/force 1.105 Step Time 30227000 60454.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31381e+03 2.40754e+04 1.79213e+04 1.78788e+02 3.43795e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60153e+04 -2.46863e+03 -2.58035e+05 6.51100e+02 -1.43910e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57174e+04 -8.81925e+04 1.06191e+06 2.98232e+02 2.83899e+02 Constr. rmsd 3.16834e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30227999 vol min/aver 0.354! load imb.: force 10.3% pme mesh/force 1.075 Step Time 30228000 60456.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31537e+03 2.46169e+04 1.80069e+04 1.76265e+02 3.38111e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58655e+04 -2.15363e+03 -2.58763e+05 6.37673e+02 -1.43917e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.65429e+04 -8.73743e+04 1.06208e+06 3.02650e+02 -2.23152e+01 Constr. rmsd 3.20976e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30228999 vol min/aver 0.364! load imb.: force 8.2% pme mesh/force 1.060 Step Time 30229000 60458.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39871e+03 2.46502e+04 1.78964e+04 2.08890e+02 3.29058e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57429e+04 -2.47840e+03 -2.58681e+05 6.11345e+02 -1.44360e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59828e+04 -8.83776e+04 1.06219e+06 2.99652e+02 -3.50113e+01 Constr. rmsd 2.89135e-06 DD step 30229999 vol min/aver 0.348 load imb.: force 11.7% pme mesh/force 1.069 Step Time 30230000 60460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55251e+03 2.44116e+04 1.79946e+04 1.85352e+02 3.44040e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59828e+04 -2.55624e+03 -2.58869e+05 6.06464e+02 -1.44252e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54182e+04 -8.88334e+04 1.06225e+06 2.96630e+02 -1.24847e+01 Constr. rmsd 3.06068e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30230999 vol min/aver 0.324! load imb.: force 12.3% pme mesh/force 1.068 Step Time 30231000 60462.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64916e+03 2.41879e+04 1.81328e+04 1.83914e+02 3.45101e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61785e+04 -1.67207e+03 -2.60086e+05 6.19666e+02 -1.44355e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61194e+04 -8.82354e+04 1.06238e+06 3.00383e+02 -1.55306e+02 Constr. rmsd 3.06257e-06 DD step 30231999 vol min/aver 0.290 load imb.: force 10.7% pme mesh/force 1.044 Step Time 30232000 60464.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44737e+03 2.47314e+04 1.81810e+04 1.98143e+02 3.40883e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59641e+04 -2.54019e+03 -2.58969e+05 6.10957e+02 -1.43967e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53028e+04 -8.86644e+04 1.06244e+06 2.96012e+02 -2.92960e+01 Constr. rmsd 3.15979e-06 DD step 30232999 vol min/aver 0.317 load imb.: force 8.0% pme mesh/force 1.112 Step Time 30233000 60466.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53410e+03 2.41962e+04 1.82050e+04 2.15917e+02 3.39459e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58013e+04 -2.25043e+03 -2.58622e+05 6.37106e+02 -1.43888e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51998e+04 -8.86881e+04 1.06227e+06 2.95461e+02 -9.64588e+01 Constr. rmsd 2.90506e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 30233999 vol min/aver 0.329! load imb.: force 11.2% pme mesh/force 1.091 Step Time 30234000 60468.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42114e+03 2.44870e+04 1.79887e+04 1.77931e+02 3.51250e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59373e+04 -1.70362e+03 -2.59295e+05 6.44509e+02 -1.43829e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53830e+04 -8.84462e+04 1.06209e+06 2.96441e+02 2.51818e+02 Constr. rmsd 2.80455e-06 Writing checkpoint, step 30234800 at Thu Mar 9 18:05:43 2023 DD load balancing is limited by minimum cell size in dimension Y DD step 30234999 vol min/aver 0.346! load imb.: force 10.3% pme mesh/force 1.125 Step Time 30235000 60470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55588e+03 2.41809e+04 1.79601e+04 2.25123e+02 3.29994e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59096e+04 -2.65951e+03 -2.58395e+05 6.65455e+02 -1.44258e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60230e+04 -8.82349e+04 1.06227e+06 2.99867e+02 -4.46405e+02 Constr. rmsd 3.24246e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30235999 vol min/aver 0.335! load imb.: force 11.9% pme mesh/force 1.067 Step Time 30236000 60472.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49728e+03 2.44837e+04 1.80579e+04 1.76675e+02 3.48566e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61071e+04 -2.52523e+03 -2.58308e+05 6.71903e+02 -1.43353e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50792e+04 -8.82735e+04 1.06232e+06 2.94815e+02 4.50363e+01 Constr. rmsd 2.92943e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30236999 vol min/aver 0.359! load imb.: force 8.6% pme mesh/force 1.095 Step Time 30237000 60474.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43667e+03 2.39876e+04 1.81211e+04 1.95592e+02 3.47579e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59953e+04 -2.11115e+03 -2.58622e+05 6.38280e+02 -1.43883e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59697e+04 -8.79128e+04 1.06223e+06 2.99582e+02 2.18269e+02 Constr. rmsd 3.07664e-06 DD step 30237999 vol min/aver 0.335 load imb.: force 13.3% pme mesh/force 1.064 Step Time 30238000 60476.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48939e+03 2.43361e+04 1.80649e+04 1.81773e+02 3.39657e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59153e+04 -2.87437e+03 -2.58219e+05 6.71074e+02 -1.44038e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50939e+04 -8.89441e+04 1.06236e+06 2.94894e+02 -1.82493e+02 Constr. rmsd 3.05691e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30238999 vol min/aver 0.344! load imb.: force 11.2% pme mesh/force 1.105 Step Time 30239000 60478.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28504e+03 2.44941e+04 1.79260e+04 2.01614e+02 3.34738e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60940e+04 -2.60662e+03 -2.58678e+05 6.42601e+02 -1.44294e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54337e+04 -8.88605e+04 1.06247e+06 2.96713e+02 -8.87037e+01 Constr. rmsd 3.03708e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30239999 vol min/aver 0.341! load imb.: force 8.3% pme mesh/force 1.073 Step Time 30240000 60480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50245e+03 2.40513e+04 1.79607e+04 2.21788e+02 3.49541e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59492e+04 -1.98320e+03 -2.59652e+05 6.55156e+02 -1.44799e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51520e+04 -8.96474e+04 1.06246e+06 2.95205e+02 -7.12057e+01 Constr. rmsd 2.98571e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30240999 vol min/aver 0.323! load imb.: force 9.3% pme mesh/force 1.091 Step Time 30241000 60482.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50020e+03 2.42849e+04 1.78938e+04 2.04366e+02 3.35094e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57772e+04 -2.64375e+03 -2.59051e+05 6.37085e+02 -1.45046e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50385e+04 -9.00073e+04 1.06250e+06 2.94598e+02 -5.66423e+02 Constr. rmsd 3.00412e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 30241999 vol min/aver 0.327! load imb.: force 9.8% pme mesh/force 1.097 Step Time 30242000 60484.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56478e+03 2.45075e+04 1.80202e+04 1.78266e+02 3.35431e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56254e+04 -2.42084e+03 -2.58779e+05 6.24088e+02 -1.44325e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56977e+04 -8.86276e+04 1.06254e+06 2.98126e+02 -2.48041e+02 Constr. rmsd 3.11861e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30242999 vol min/aver 0.322! load imb.: force 8.9% pme mesh/force 1.089 Step Time 30243000 60486.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35176e+03 2.45280e+04 1.78704e+04 1.82148e+02 3.38887e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56359e+04 -1.84548e+03 -2.59547e+05 6.37314e+02 -1.44798e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57397e+04 -8.90585e+04 1.06274e+06 2.98351e+02 1.71308e+02 Constr. rmsd 2.96993e-06 DD step 30243999 vol min/aver 0.296 load imb.: force 11.4% pme mesh/force 1.143 Step Time 30244000 60488.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31619e+03 2.42778e+04 1.81228e+04 2.03681e+02 3.54518e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57243e+04 -2.44362e+03 -2.58443e+05 5.98025e+02 -1.44098e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53960e+04 -8.87024e+04 1.06263e+06 2.96511e+02 8.98358e+01 Constr. rmsd 2.94492e-06 DD step 30244999 vol min/aver 0.316 load imb.: force 11.0% pme mesh/force 1.089 Step Time 30245000 60490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63747e+03 2.42066e+04 1.81753e+04 1.92661e+02 3.54327e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58637e+04 -2.00005e+03 -2.58946e+05 6.23700e+02 -1.43704e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58053e+04 -8.78983e+04 1.06271e+06 2.98702e+02 -7.56225e+01 Constr. rmsd 2.95355e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 30245999 vol min/aver 0.332! load imb.: force 9.3% pme mesh/force 1.097 Step Time 30246000 60492.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49010e+03 2.42847e+04 1.80421e+04 1.83536e+02 3.37339e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57659e+04 -2.38215e+03 -2.58764e+05 6.60851e+02 -1.44346e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50623e+04 -8.92833e+04 1.06275e+06 2.94725e+02 2.35462e+02 Constr. rmsd 2.92498e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30246999 vol min/aver 0.346! load imb.: force 12.8% pme mesh/force 1.084 Step Time 30247000 60494.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31702e+03 2.44269e+04 1.79900e+04 1.73967e+02 3.40886e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59546e+04 -2.20385e+03 -2.59530e+05 6.41740e+02 -1.44821e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50927e+04 -8.97279e+04 1.06294e+06 2.94888e+02 1.80542e+02 Constr. rmsd 2.85462e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30247999 vol min/aver 0.348! load imb.: force 12.7% pme mesh/force 1.032 Step Time 30248000 60496.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40096e+03 2.44097e+04 1.79956e+04 1.56736e+02 3.52243e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57254e+04 -2.50511e+03 -2.58915e+05 6.28162e+02 -1.44581e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50799e+04 -8.95012e+04 1.06274e+06 2.94819e+02 4.90854e+01 Constr. rmsd 2.86972e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30248999 vol min/aver 0.336! load imb.: force 9.7% pme mesh/force 1.090 Step Time 30249000 60498.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46887e+03 2.42779e+04 1.81395e+04 1.96638e+02 3.49625e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57747e+04 -1.95297e+03 -2.58802e+05 6.42925e+02 -1.43758e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43919e+04 -8.93663e+04 1.06285e+06 2.91137e+02 -7.83261e+01 Constr. rmsd 3.01165e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30249999 vol min/aver 0.335! load imb.: force 11.3% pme mesh/force 1.093 Step Time 30250000 60500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57112e+03 2.46811e+04 1.81253e+04 1.71306e+02 3.49381e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56810e+04 -2.15159e+03 -2.58646e+05 6.41123e+02 -1.43433e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63254e+04 -8.71071e+04 1.06280e+06 3.01486e+02 2.59991e+02 Constr. rmsd 2.99394e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30250999 vol min/aver 0.313! load imb.: force 10.2% pme mesh/force 1.042 Step Time 30251000 60502.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55872e+03 2.45501e+04 1.79263e+04 1.92743e+02 3.49263e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58620e+04 -2.32280e+03 -2.58362e+05 6.11378e+02 -1.43491e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.65791e+04 -8.69116e+04 1.06277e+06 3.02844e+02 -2.88720e+02 Constr. rmsd 3.01256e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 30251999 vol min/aver 0.338! load imb.: force 9.8% pme mesh/force 1.069 Step Time 30252000 60504.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54690e+03 2.47962e+04 1.78828e+04 1.61169e+02 3.34937e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55717e+04 -1.85333e+03 -2.59100e+05 6.34879e+02 -1.44010e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56924e+04 -8.83177e+04 1.06290e+06 2.98098e+02 -2.10481e+02 Constr. rmsd 3.03320e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 30252999 vol min/aver 0.308! load imb.: force 13.2% pme mesh/force 1.051 Step Time 30253000 60506.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50487e+03 2.45325e+04 1.78392e+04 1.71981e+02 3.35260e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56040e+04 -1.63058e+03 -2.59095e+05 6.19289e+02 -1.44101e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57804e+04 -8.83209e+04 1.06304e+06 2.98569e+02 1.68852e+02 Constr. rmsd 3.05643e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30253999 vol min/aver 0.298! load imb.: force 14.3% pme mesh/force 1.056 Step Time 30254000 60508.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65023e+03 2.44478e+04 1.80160e+04 1.82857e+02 3.35263e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57101e+04 -1.80416e+03 -2.59604e+05 6.30804e+02 -1.44417e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49227e+04 -8.94947e+04 1.06299e+06 2.93978e+02 -4.28245e+01 Constr. rmsd 2.90804e-06 DD step 30254999 vol min/aver 0.320 load imb.: force 9.5% pme mesh/force 1.064 Step Time 30255000 60510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43038e+03 2.42629e+04 1.79009e+04 1.91324e+02 3.42134e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58476e+04 -2.42339e+03 -2.58485e+05 6.54506e+02 -1.44200e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50687e+04 -8.91311e+04 1.06285e+06 2.94759e+02 -1.94875e+02 Constr. rmsd 3.03740e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30255999 vol min/aver 0.342! load imb.: force 9.1% pme mesh/force 1.060 Step Time 30256000 60512.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43655e+03 2.43267e+04 1.81049e+04 1.66844e+02 3.43096e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60107e+04 -2.17563e+03 -2.58742e+05 6.11159e+02 -1.43830e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52245e+04 -8.86052e+04 1.06298e+06 2.95593e+02 -3.13523e+02 Constr. rmsd 3.02444e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30256999 vol min/aver 0.378! load imb.: force 10.2% pme mesh/force 1.047 Step Time 30257000 60514.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56940e+03 2.44156e+04 1.80370e+04 1.56771e+02 3.36172e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59125e+04 -2.70786e+03 -2.58406e+05 6.29987e+02 -1.44031e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53961e+04 -8.86348e+04 1.06300e+06 2.96512e+02 -3.44024e+02 Constr. rmsd 2.89999e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30257999 vol min/aver 0.354! load imb.: force 11.4% pme mesh/force 1.048 Step Time 30258000 60516.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38061e+03 2.43038e+04 1.81544e+04 1.62339e+02 3.54577e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61258e+04 -2.57621e+03 -2.58608e+05 6.25169e+02 -1.43886e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49466e+04 -8.89393e+04 1.06321e+06 2.94106e+02 -2.07800e+02 Constr. rmsd 2.97764e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30258999 vol min/aver 0.349! load imb.: force 10.1% pme mesh/force 1.088 Step Time 30259000 60518.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38485e+03 2.42876e+04 1.79590e+04 1.77152e+02 3.60857e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58074e+04 -2.28830e+03 -2.59415e+05 6.06958e+02 -1.44872e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51737e+04 -8.96984e+04 1.06325e+06 2.95321e+02 -3.63321e+01 Constr. rmsd 3.00587e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30259999 vol min/aver 0.319! load imb.: force 11.3% pme mesh/force 1.074 Step Time 30260000 60520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52525e+03 2.41808e+04 1.80973e+04 2.30690e+02 3.43853e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57217e+04 -1.97007e+03 -2.59638e+05 6.04041e+02 -1.44810e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52278e+04 -8.95817e+04 1.06317e+06 2.95611e+02 -8.96256e+00 Constr. rmsd 3.05567e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30260999 vol min/aver 0.319! load imb.: force 11.0% pme mesh/force 1.084 Step Time 30261000 60522.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50139e+03 2.39217e+04 1.83255e+04 1.87719e+02 3.48012e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55838e+04 -3.09489e+03 -2.57951e+05 6.42815e+02 -1.44403e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54781e+04 -8.89246e+04 1.06318e+06 2.96951e+02 -2.97747e+02 Constr. rmsd 3.02236e-06 DD step 30261999 vol min/aver 0.334 load imb.: force 10.9% pme mesh/force 1.069 Step Time 30262000 60524.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49557e+03 2.39802e+04 1.80635e+04 2.02321e+02 3.45361e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57465e+04 -2.09239e+03 -2.59183e+05 6.60190e+02 -1.44674e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55199e+04 -8.91540e+04 1.06335e+06 2.97175e+02 -3.35880e+02 Constr. rmsd 2.96996e-06 DD step 30262999 vol min/aver 0.338 load imb.: force 11.4% pme mesh/force 1.050 Step Time 30263000 60526.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48471e+03 2.42784e+04 1.81516e+04 2.15605e+02 3.56128e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60322e+04 -1.97863e+03 -2.59647e+05 6.47520e+02 -1.44254e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54001e+04 -8.88542e+04 1.06354e+06 2.96533e+02 -2.92302e+01 Constr. rmsd 2.91568e-06 DD step 30263999 vol min/aver 0.343 load imb.: force 8.8% pme mesh/force 1.080 Step Time 30264000 60528.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59862e+03 2.44534e+04 1.80524e+04 2.15217e+02 3.42497e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60081e+04 -2.13292e+03 -2.59114e+05 6.37453e+02 -1.43857e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53250e+04 -8.85317e+04 1.06343e+06 2.96131e+02 -6.14973e+01 Constr. rmsd 3.10532e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30264999 vol min/aver 0.355! load imb.: force 10.2% pme mesh/force 1.064 Step Time 30265000 60530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39597e+03 2.43054e+04 1.79875e+04 1.85073e+02 3.46764e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58605e+04 -2.25856e+03 -2.59219e+05 6.37434e+02 -1.44638e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59664e+04 -8.86713e+04 1.06327e+06 2.99564e+02 2.05649e+02 Constr. rmsd 3.15764e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 30265999 vol min/aver 0.343! load imb.: force 12.7% pme mesh/force 1.051 Step Time 30266000 60532.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42245e+03 2.41145e+04 1.80414e+04 1.74825e+02 3.50846e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60129e+04 -2.42039e+03 -2.59034e+05 6.06207e+02 -1.44573e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46422e+04 -8.99311e+04 1.06350e+06 2.92476e+02 8.98659e+01 Constr. rmsd 2.98628e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30266999 vol min/aver 0.358! load imb.: force 9.9% pme mesh/force 1.083 Step Time 30267000 60534.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58376e+03 2.42631e+04 1.80511e+04 1.57665e+02 3.40476e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59857e+04 -2.26552e+03 -2.58938e+05 6.05609e+02 -1.44152e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53615e+04 -8.87907e+04 1.06357e+06 2.96327e+02 2.17979e+01 Constr. rmsd 2.94208e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30267999 vol min/aver 0.344! load imb.: force 10.9% pme mesh/force 1.092 Step Time 30268000 60536.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41021e+03 2.41079e+04 1.81859e+04 1.86408e+02 3.51891e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60315e+04 -2.29459e+03 -2.59314e+05 6.76343e+02 -1.44492e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51816e+04 -8.93101e+04 1.06351e+06 2.95364e+02 7.87166e+00 Constr. rmsd 2.97862e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30268999 vol min/aver 0.349! load imb.: force 10.5% pme mesh/force 1.088 Step Time 30269000 60538.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64031e+03 2.41879e+04 1.80773e+04 1.78488e+02 3.51053e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59347e+04 -2.83425e+03 -2.58935e+05 6.29062e+02 -1.44611e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54143e+04 -8.91970e+04 1.06358e+06 2.96609e+02 -2.27157e+02 Constr. rmsd 2.93764e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30269999 vol min/aver 0.333! load imb.: force 8.5% pme mesh/force 1.073 Step Time 30270000 60540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32271e+03 2.42427e+04 1.82062e+04 1.71218e+02 3.50490e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59630e+04 -2.18458e+03 -2.58566e+05 6.42724e+02 -1.43697e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55307e+04 -8.81665e+04 1.06356e+06 2.97232e+02 2.57434e+02 Constr. rmsd 3.03937e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30270999 vol min/aver 0.337! load imb.: force 11.9% pme mesh/force 1.090 Step Time 30271000 60542.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48428e+03 2.45131e+04 1.81054e+04 1.87187e+02 3.37402e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59221e+04 -2.44929e+03 -2.58593e+05 6.32261e+02 -1.43824e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53116e+04 -8.85120e+04 1.06385e+06 2.96059e+02 7.70334e+01 Constr. rmsd 2.89882e-06 DD step 30271999 vol min/aver 0.355 load imb.: force 19.2% pme mesh/force 1.042 Step Time 30272000 60544.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59473e+03 2.41870e+04 1.81485e+04 1.75857e+02 3.47499e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60592e+04 -2.53528e+03 -2.58444e+05 6.31343e+02 -1.43708e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61393e+04 -8.75682e+04 1.06384e+06 3.00490e+02 -1.77999e+02 Constr. rmsd 3.07877e-06 DD step 30272999 vol min/aver 0.332 load imb.: force 13.7% pme mesh/force 1.021 Step Time 30273000 60546.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71003e+03 2.40562e+04 1.81096e+04 1.69484e+02 3.50806e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60392e+04 -2.04191e+03 -2.59330e+05 6.34993e+02 -1.44145e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54943e+04 -8.86505e+04 1.06395e+06 2.97037e+02 3.96305e+01 Constr. rmsd 3.03101e-06 DD step 30273999 vol min/aver 0.342 load imb.: force 9.7% pme mesh/force 1.080 Step Time 30274000 60548.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45281e+03 2.39879e+04 1.80312e+04 1.88811e+02 3.41292e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59273e+04 -1.78696e+03 -2.59765e+05 6.11670e+02 -1.44940e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49201e+04 -9.00195e+04 1.06407e+06 2.93964e+02 2.94498e+02 Constr. rmsd 3.06098e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30274999 vol min/aver 0.330! load imb.: force 7.6% pme mesh/force 1.082 Step Time 30275000 60550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57822e+03 2.43368e+04 1.80054e+04 1.58710e+02 3.33100e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60934e+04 -1.43978e+03 -2.60510e+05 6.17076e+02 -1.44829e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49522e+04 -8.98771e+04 1.06406e+06 2.94136e+02 2.70707e+02 Constr. rmsd 2.86747e-06 DD step 30275999 vol min/aver 0.310 load imb.: force 12.1% pme mesh/force 1.059 Step Time 30276000 60552.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43827e+03 2.42019e+04 1.80504e+04 1.93830e+02 3.52655e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60598e+04 -2.32930e+03 -2.59089e+05 6.43025e+02 -1.44305e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53571e+04 -8.89475e+04 1.06401e+06 2.96303e+02 -1.07976e+02 Constr. rmsd 2.95931e-06 DD step 30276999 vol min/aver 0.316 load imb.: force 9.7% pme mesh/force 1.088 Step Time 30277000 60554.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53047e+03 2.43570e+04 1.81696e+04 2.33918e+02 3.38605e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61413e+04 -2.62724e+03 -2.58516e+05 6.25097e+02 -1.43700e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45585e+04 -8.91415e+04 1.06396e+06 2.92029e+02 -2.12879e+02 Constr. rmsd 2.90240e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30277999 vol min/aver 0.299! load imb.: force 12.9% pme mesh/force 1.104 Step Time 30278000 60556.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42515e+03 2.44586e+04 1.78591e+04 1.30808e+02 3.39178e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61949e+04 -2.59134e+03 -2.58684e+05 6.20965e+02 -1.44194e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52193e+04 -8.89747e+04 1.06389e+06 2.95565e+02 -2.05458e+02 Constr. rmsd 3.06315e-06 DD step 30278999 vol min/aver 0.338 load imb.: force 11.9% pme mesh/force 1.062 Step Time 30279000 60558.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46859e+03 2.44056e+04 1.79026e+04 1.74414e+02 3.41044e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61309e+04 -1.27806e+03 -2.60002e+05 5.90424e+02 -1.44197e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56968e+04 -8.85003e+04 1.06387e+06 2.98121e+02 2.91217e+02 Constr. rmsd 2.94852e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30279999 vol min/aver 0.317! load imb.: force 13.1% pme mesh/force 1.107 Step Time 30280000 60560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60294e+03 2.43633e+04 1.79064e+04 1.78150e+02 3.39304e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62016e+04 -2.43231e+03 -2.58785e+05 5.94295e+02 -1.43977e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51404e+04 -8.88370e+04 1.06393e+06 2.95143e+02 -1.47357e+02 Constr. rmsd 2.94265e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30280999 vol min/aver 0.344! load imb.: force 11.0% pme mesh/force 1.092 Step Time 30281000 60562.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63784e+03 2.46429e+04 1.79609e+04 1.86828e+02 3.43496e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60030e+04 -2.92040e+03 -2.57724e+05 6.34028e+02 -1.43144e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59911e+04 -8.71527e+04 1.06403e+06 2.99697e+02 8.32288e+01 Constr. rmsd 3.06695e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30281999 vol min/aver 0.305! load imb.: force 11.2% pme mesh/force 1.113 Step Time 30282000 60564.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62024e+03 2.41160e+04 1.80909e+04 1.97764e+02 3.46823e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59319e+04 -2.93214e+03 -2.57916e+05 6.37001e+02 -1.43786e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54885e+04 -8.82974e+04 1.06408e+06 2.97006e+02 -3.70654e+02 Constr. rmsd 3.18912e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30282999 vol min/aver 0.291! load imb.: force 12.8% pme mesh/force 1.097 Step Time 30283000 60566.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51131e+03 2.42246e+04 1.81080e+04 1.99165e+02 3.43220e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58663e+04 -1.89337e+03 -2.59749e+05 6.07679e+02 -1.44693e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57823e+04 -8.89106e+04 1.06429e+06 2.98579e+02 4.44817e+02 Constr. rmsd 2.97303e-06 DD step 30283999 vol min/aver 0.319 load imb.: force 12.4% pme mesh/force 1.069 Step Time 30284000 60568.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55072e+03 2.44202e+04 1.80861e+04 1.61961e+02 3.45735e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61055e+04 -2.55248e+03 -2.58790e+05 6.03907e+02 -1.43957e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55507e+04 -8.84059e+04 1.06414e+06 2.97339e+02 -3.27451e+02 Constr. rmsd 2.99379e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30284999 vol min/aver 0.322! load imb.: force 10.6% pme mesh/force 1.108 Step Time 30285000 60570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41391e+03 2.40923e+04 1.81206e+04 1.50859e+02 3.43173e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59136e+04 -1.83993e+03 -2.58652e+05 6.64096e+02 -1.43705e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52389e+04 -8.84662e+04 1.06425e+06 2.95670e+02 6.18564e+02 Constr. rmsd 2.99548e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 30285999 vol min/aver 0.334! load imb.: force 9.5% pme mesh/force 1.078 Step Time 30286000 60572.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47046e+03 2.41380e+04 1.79582e+04 1.96319e+02 3.45963e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57124e+04 -2.85494e+03 -2.57920e+05 6.42823e+02 -1.44198e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51016e+04 -8.90959e+04 1.06428e+06 2.94935e+02 -3.46244e+02 Constr. rmsd 2.98223e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30286999 vol min/aver 0.340! load imb.: force 11.5% pme mesh/force 1.072 Step Time 30287000 60574.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43973e+03 2.43086e+04 1.80610e+04 2.01333e+02 3.46495e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57708e+04 -2.64890e+03 -2.58611e+05 6.42484e+02 -1.44371e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48777e+04 -8.94934e+04 1.06446e+06 2.93737e+02 -4.83230e+01 Constr. rmsd 2.88717e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 30287999 vol min/aver 0.358! load imb.: force 9.2% pme mesh/force 1.093 Step Time 30288000 60576.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46422e+03 2.46282e+04 1.81275e+04 2.04606e+02 3.36037e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55400e+04 -2.60847e+03 -2.58641e+05 6.30642e+02 -1.44294e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58343e+04 -8.84600e+04 1.06449e+06 2.98858e+02 -2.92548e+01 Constr. rmsd 3.01269e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30288999 vol min/aver 0.364! load imb.: force 9.8% pme mesh/force 1.104 Step Time 30289000 60578.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43610e+03 2.42234e+04 1.82214e+04 1.74440e+02 3.44442e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59057e+04 -2.18577e+03 -2.58907e+05 6.32581e+02 -1.44054e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54770e+04 -8.85773e+04 1.06456e+06 2.96945e+02 2.20679e+02 Constr. rmsd 3.09903e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30289999 vol min/aver 0.357! load imb.: force 10.2% pme mesh/force 1.062 Step Time 30290000 60580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57354e+03 2.42297e+04 1.80547e+04 2.01987e+02 3.52181e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60370e+04 -3.03246e+03 -2.58427e+05 6.44036e+02 -1.44197e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60046e+04 -8.81921e+04 1.06439e+06 2.99769e+02 3.22061e+01 Constr. rmsd 3.02156e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30290999 vol min/aver 0.337! load imb.: force 11.3% pme mesh/force 1.051 Step Time 30291000 60582.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55463e+03 2.46713e+04 1.80128e+04 1.88305e+02 3.55329e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61414e+04 -2.24276e+03 -2.58566e+05 6.31083e+02 -1.43056e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56924e+04 -8.73638e+04 1.06451e+06 2.98098e+02 3.04588e+02 Constr. rmsd 3.08837e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30291999 vol min/aver 0.348! load imb.: force 11.3% pme mesh/force 1.104 Step Time 30292000 60584.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59803e+03 2.42146e+04 1.80551e+04 1.62461e+02 3.41152e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56885e+04 -2.17672e+03 -2.58646e+05 6.41777e+02 -1.44051e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56958e+04 -8.83547e+04 1.06453e+06 2.98116e+02 -1.60711e+02 Constr. rmsd 3.10101e-06 DD step 30292999 vol min/aver 0.302 load imb.: force 11.8% pme mesh/force 1.039 Step Time 30293000 60586.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45383e+03 2.43989e+04 1.81150e+04 1.85071e+02 3.52041e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56537e+04 -2.49764e+03 -2.58531e+05 6.02209e+02 -1.44099e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50071e+04 -8.90920e+04 1.06469e+06 2.94429e+02 -1.79452e+02 Constr. rmsd 2.91245e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30293999 vol min/aver 0.327! load imb.: force 9.7% pme mesh/force 1.047 Step Time 30294000 60588.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56273e+03 2.41469e+04 1.81915e+04 1.74892e+02 3.42617e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56794e+04 -2.26945e+03 -2.59281e+05 6.82976e+02 -1.44685e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53985e+04 -8.92869e+04 1.06465e+06 2.96525e+02 -1.17977e+02 Constr. rmsd 3.09897e-06 DD step 30294999 vol min/aver 0.302 load imb.: force 9.2% pme mesh/force 1.076 Step Time 30295000 60590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61813e+03 2.44615e+04 1.82091e+04 1.84198e+02 3.46290e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57431e+04 -2.12452e+03 -2.59124e+05 6.51092e+02 -1.43918e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53751e+04 -8.85433e+04 1.06474e+06 2.96400e+02 -1.73768e+02 Constr. rmsd 2.99903e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30295999 vol min/aver 0.303! load imb.: force 9.8% pme mesh/force 1.078 Step Time 30296000 60592.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46078e+03 2.47498e+04 1.81504e+04 1.55720e+02 3.45369e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58704e+04 -2.41985e+03 -2.59269e+05 6.67290e+02 -1.44180e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56788e+04 -8.85016e+04 1.06476e+06 2.98025e+02 -2.05544e+01 Constr. rmsd 2.91401e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30296999 vol min/aver 0.322! load imb.: force 8.6% pme mesh/force 1.103 Step Time 30297000 60594.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41383e+03 2.43391e+04 1.80320e+04 1.85865e+02 3.41704e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56188e+04 -2.34097e+03 -2.58837e+05 6.00389e+02 -1.44571e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57556e+04 -8.88159e+04 1.06501e+06 2.98436e+02 3.07083e+02 Constr. rmsd 3.06141e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30297999 vol min/aver 0.320! load imb.: force 10.6% pme mesh/force 1.041 Step Time 30298000 60596.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54843e+03 2.44921e+04 1.80428e+04 2.13350e+02 3.41723e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57585e+04 -2.07770e+03 -2.59883e+05 5.89043e+02 -1.44899e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52859e+04 -8.96130e+04 1.06504e+06 2.95922e+02 2.07255e+02 Constr. rmsd 2.99853e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30298999 vol min/aver 0.328! load imb.: force 10.7% pme mesh/force 1.061 Step Time 30299000 60598.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45690e+03 2.40518e+04 1.80905e+04 1.76938e+02 3.49550e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58122e+04 -2.40891e+03 -2.59062e+05 6.53340e+02 -1.44734e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59076e+04 -8.88260e+04 1.06488e+06 2.99250e+02 9.04219e+01 Constr. rmsd 2.97783e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30299999 vol min/aver 0.344! load imb.: force 9.6% pme mesh/force 1.087 Step Time 30300000 60600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49895e+03 2.42007e+04 1.80080e+04 1.82367e+02 3.55342e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59008e+04 -2.22218e+03 -2.58859e+05 6.28716e+02 -1.44108e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53480e+04 -8.87605e+04 1.06477e+06 2.96254e+02 1.39602e+02 Constr. rmsd 2.92315e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 30300999 vol min/aver 0.354! load imb.: force 10.3% pme mesh/force 1.113 Step Time 30301000 60602.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45810e+03 2.40851e+04 1.80582e+04 2.08966e+02 3.48931e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58783e+04 -2.35541e+03 -2.59280e+05 6.26185e+02 -1.44831e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50558e+04 -8.97751e+04 1.06480e+06 2.94690e+02 -1.99085e+02 Constr. rmsd 2.89770e-06 DD step 30301999 vol min/aver 0.344 load imb.: force 10.1% pme mesh/force 1.049 Step Time 30302000 60604.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32379e+03 2.41647e+04 1.80229e+04 1.70490e+02 3.52221e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58151e+04 -2.78939e+03 -2.58350e+05 6.14681e+02 -1.44505e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54173e+04 -8.90881e+04 1.06495e+06 2.96625e+02 -3.94786e+01 Constr. rmsd 2.95588e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30302999 vol min/aver 0.348! load imb.: force 10.8% pme mesh/force 1.118 Step Time 30303000 60606.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50364e+03 2.41631e+04 1.80037e+04 1.85099e+02 3.38054e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58112e+04 -2.02040e+03 -2.58950e+05 6.25837e+02 -1.44297e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54438e+04 -8.88531e+04 1.06506e+06 2.96767e+02 -2.79589e+02 Constr. rmsd 2.92584e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30303999 vol min/aver 0.341! load imb.: force 17.0% pme mesh/force 1.057 Step Time 30304000 60608.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42624e+03 2.40100e+04 1.82015e+04 1.87196e+02 3.44120e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57417e+04 -2.57593e+03 -2.58168e+05 6.16549e+02 -1.44119e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48545e+04 -8.92645e+04 1.06496e+06 2.93613e+02 -2.11228e+01 Constr. rmsd 3.06997e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30304999 vol min/aver 0.318! load imb.: force 11.6% pme mesh/force 1.087 Step Time 30305000 60610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30968e+03 2.42496e+04 1.80359e+04 2.17540e+02 3.42458e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57385e+04 -2.53943e+03 -2.58373e+05 6.22868e+02 -1.44314e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58622e+04 -8.84519e+04 1.06516e+06 2.99007e+02 5.86504e+02 Constr. rmsd 2.98054e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30305999 vol min/aver 0.335! load imb.: force 9.8% pme mesh/force 1.055 Step Time 30306000 60612.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46472e+03 2.44785e+04 1.80003e+04 1.86198e+02 3.33524e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56538e+04 -2.21558e+03 -2.58722e+05 6.16994e+02 -1.44202e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51559e+04 -8.90462e+04 1.06519e+06 2.95226e+02 -3.80752e+02 Constr. rmsd 3.01659e-06 DD step 30306999 vol min/aver 0.361 load imb.: force 8.3% pme mesh/force 1.083 Step Time 30307000 60614.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61520e+03 2.41336e+04 1.81204e+04 2.10151e+02 3.52378e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60789e+04 -2.17772e+03 -2.58939e+05 6.27176e+02 -1.43808e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46388e+04 -8.91691e+04 1.06523e+06 2.92458e+02 4.64215e+02 Constr. rmsd 2.90567e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30307999 vol min/aver 0.339! load imb.: force 10.6% pme mesh/force 1.063 Step Time 30308000 60616.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67751e+03 2.44782e+04 1.80007e+04 1.91054e+02 3.55562e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60232e+04 -2.77550e+03 -2.58475e+05 6.31954e+02 -1.43692e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52149e+04 -8.84773e+04 1.06536e+06 2.95542e+02 -1.06324e+02 Constr. rmsd 3.16435e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30308999 vol min/aver 0.317! load imb.: force 11.6% pme mesh/force 1.097 Step Time 30309000 60618.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50302e+03 2.44563e+04 1.81272e+04 1.63216e+02 3.44016e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62082e+04 -1.76720e+03 -2.59566e+05 5.98623e+02 -1.43836e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57958e+04 -8.80406e+04 1.06526e+06 2.98651e+02 1.56671e+02 Constr. rmsd 2.90019e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30309999 vol min/aver 0.327! load imb.: force 12.6% pme mesh/force 1.058 Step Time 30310000 60620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40726e+03 2.38090e+04 1.80328e+04 2.32598e+02 3.47180e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58199e+04 -2.10359e+03 -2.59366e+05 6.31368e+02 -1.45065e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48909e+04 -9.01742e+04 1.06523e+06 2.93808e+02 -1.89209e+02 Constr. rmsd 2.97440e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30310999 vol min/aver 0.330! load imb.: force 11.7% pme mesh/force 1.077 Step Time 30311000 60622.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58074e+03 2.42891e+04 1.80737e+04 2.04780e+02 3.34208e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58300e+04 -2.45715e+03 -2.59202e+05 6.30925e+02 -1.44708e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56998e+04 -8.90083e+04 1.06546e+06 2.98137e+02 -2.20752e+01 Constr. rmsd 2.90836e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30311999 vol min/aver 0.336! load imb.: force 7.9% pme mesh/force 1.065 Step Time 30312000 60624.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44227e+03 2.44153e+04 1.82205e+04 2.06576e+02 3.44605e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57573e+04 -2.26375e+03 -2.58497e+05 6.30782e+02 -1.43642e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56103e+04 -8.80316e+04 1.06541e+06 2.97658e+02 3.23009e+02 Constr. rmsd 2.99185e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30312999 vol min/aver 0.323! load imb.: force 12.5% pme mesh/force 1.043 Step Time 30313000 60626.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48661e+03 2.38722e+04 1.80284e+04 1.60231e+02 3.47735e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59962e+04 -2.79917e+03 -2.58808e+05 6.21257e+02 -1.44965e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50132e+04 -8.99515e+04 1.06541e+06 2.94463e+02 -7.54153e+01 Constr. rmsd 2.96368e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 30313999 vol min/aver 0.329! load imb.: force 10.8% pme mesh/force 1.100 Step Time 30314000 60628.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54911e+03 2.43221e+04 1.80205e+04 1.90321e+02 3.38411e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59805e+04 -1.99969e+03 -2.59254e+05 6.39622e+02 -1.44168e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50478e+04 -8.91200e+04 1.06563e+06 2.94647e+02 -5.44535e+01 Constr. rmsd 2.88253e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30314999 vol min/aver 0.334! load imb.: force 11.0% pme mesh/force 1.078 Step Time 30315000 60630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62867e+03 2.47834e+04 1.79961e+04 2.10085e+02 3.42164e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59127e+04 -2.45251e+03 -2.58760e+05 6.06862e+02 -1.43653e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62985e+04 -8.73546e+04 1.06569e+06 3.01342e+02 -1.20124e+01 Constr. rmsd 3.08025e-06 DD step 30315999 vol min/aver 0.300 load imb.: force 10.5% pme mesh/force 1.046 Step Time 30316000 60632.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50014e+03 2.44399e+04 1.80510e+04 1.77588e+02 3.52634e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60369e+04 -2.60518e+03 -2.58701e+05 6.29310e+02 -1.43945e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49937e+04 -8.89516e+04 1.06570e+06 2.94358e+02 1.79762e+02 Constr. rmsd 2.94112e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30316999 vol min/aver 0.317! load imb.: force 9.7% pme mesh/force 1.054 Step Time 30317000 60634.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53325e+03 2.44821e+04 1.79642e+04 1.91002e+02 3.46023e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59938e+04 -2.21073e+03 -2.59068e+05 6.49083e+02 -1.44005e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52833e+04 -8.87222e+04 1.06565e+06 2.95908e+02 2.15695e+02 Constr. rmsd 3.06959e-06 DD step 30317999 vol min/aver 0.339 load imb.: force 9.1% pme mesh/force 1.071 Step Time 30318000 60636.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63472e+03 2.41334e+04 1.81508e+04 1.73913e+02 3.45570e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59312e+04 -2.15371e+03 -2.58472e+05 6.17652e+02 -1.43529e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46192e+04 -8.89093e+04 1.06565e+06 2.92353e+02 2.96291e+02 Constr. rmsd 2.95145e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30318999 vol min/aver 0.332! load imb.: force 9.8% pme mesh/force 1.079 Step Time 30319000 60638.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39822e+03 2.43315e+04 1.81953e+04 1.89803e+02 3.35520e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60441e+04 -2.78393e+03 -2.59041e+05 6.12736e+02 -1.44698e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55147e+04 -8.91838e+04 1.06559e+06 2.97146e+02 -3.33431e+02 Constr. rmsd 3.09767e-06 DD step 30319999 vol min/aver 0.358 load imb.: force 9.1% pme mesh/force 1.092 Step Time 30320000 60640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52337e+03 2.39478e+04 1.79739e+04 1.90398e+02 3.32926e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59664e+04 -2.08581e+03 -2.58832e+05 6.23661e+02 -1.44362e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51631e+04 -8.91994e+04 1.06567e+06 2.95265e+02 -2.65701e+02 Constr. rmsd 2.99434e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30320999 vol min/aver 0.370! load imb.: force 15.3% pme mesh/force 1.072 Step Time 30321000 60642.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52903e+03 2.43808e+04 1.78991e+04 1.92054e+02 3.39341e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59486e+04 -1.99585e+03 -2.59473e+05 6.06347e+02 -1.44520e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56538e+04 -8.88661e+04 1.06559e+06 2.97891e+02 -2.67910e+02 Constr. rmsd 3.04385e-06 DD step 30321999 vol min/aver 0.348 load imb.: force 8.1% pme mesh/force 1.087 Step Time 30322000 60644.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48811e+03 2.45618e+04 1.80205e+04 1.81823e+02 3.50484e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59218e+04 -2.29547e+03 -2.58563e+05 6.06989e+02 -1.43573e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49428e+04 -8.86298e+04 1.06566e+06 2.94086e+02 -2.27979e+02 Constr. rmsd 2.96397e-06 DD step 30322999 vol min/aver 0.338 load imb.: force 12.0% pme mesh/force 1.085 Step Time 30323000 60646.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42798e+03 2.42924e+04 1.79819e+04 2.11127e+02 3.47876e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59145e+04 -1.99067e+03 -2.58596e+05 6.42397e+02 -1.43637e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54299e+04 -8.82073e+04 1.06554e+06 2.96693e+02 -2.00016e+02 Constr. rmsd 3.02045e-06 DD step 30323999 vol min/aver 0.313 load imb.: force 10.0% pme mesh/force 1.095 Step Time 30324000 60648.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63333e+03 2.46657e+04 1.80096e+04 1.78880e+02 3.44019e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58673e+04 -2.39445e+03 -2.58413e+05 6.37058e+02 -1.43375e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52288e+04 -8.81466e+04 1.06576e+06 2.95616e+02 -3.58138e+02 Constr. rmsd 2.91218e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 30324999 vol min/aver 0.317! load imb.: force 10.3% pme mesh/force 1.045 Step Time 30325000 60650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33202e+03 2.41195e+04 1.81548e+04 2.17632e+02 3.49851e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61979e+04 -2.48693e+03 -2.59171e+05 6.24100e+02 -1.44513e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54771e+04 -8.90360e+04 1.06590e+06 2.96945e+02 3.06366e+02 Constr. rmsd 3.06771e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30325999 vol min/aver 0.366! load imb.: force 14.6% pme mesh/force 1.049 Step Time 30326000 60652.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28114e+03 2.44333e+04 1.82449e+04 1.73704e+02 3.47863e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61139e+04 -2.10903e+03 -2.59340e+05 6.29799e+02 -1.44094e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55192e+04 -8.85749e+04 1.06602e+06 2.97171e+02 1.84036e+01 Constr. rmsd 3.01926e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 30326999 vol min/aver 0.320! load imb.: force 10.6% pme mesh/force 1.063 Step Time 30327000 60654.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46965e+03 2.49444e+04 1.82757e+04 2.47983e+02 3.51243e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62123e+04 -2.73844e+03 -2.57663e+05 6.43633e+02 -1.42096e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60465e+04 -8.60492e+04 1.06600e+06 2.99993e+02 1.58313e+02 Constr. rmsd 3.10206e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30327999 vol min/aver 0.323! load imb.: force 11.6% pme mesh/force 1.055 Step Time 30328000 60656.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61262e+03 2.40464e+04 1.79692e+04 2.44783e+02 3.44503e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61165e+04 -2.79050e+03 -2.58356e+05 6.45059e+02 -1.44066e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57847e+04 -8.82817e+04 1.06613e+06 2.98592e+02 -2.71213e+01 Constr. rmsd 2.95685e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30328999 vol min/aver 0.324! load imb.: force 10.6% pme mesh/force 1.037 Step Time 30329000 60658.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57689e+03 2.42158e+04 1.79762e+04 2.12333e+02 3.37215e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61453e+04 -2.64366e+03 -2.58550e+05 6.08563e+02 -1.44087e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51949e+04 -8.88921e+04 1.06625e+06 2.95435e+02 -4.48123e+02 Constr. rmsd 2.95302e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30329999 vol min/aver 0.318! load imb.: force 10.1% pme mesh/force 1.090 Step Time 30330000 60660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67914e+03 2.42419e+04 1.77661e+04 1.80136e+02 3.53965e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62936e+04 -1.66215e+03 -2.59929e+05 6.27083e+02 -1.44263e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59873e+04 -8.82760e+04 1.06624e+06 2.99676e+02 8.00922e+02 Constr. rmsd 3.04983e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30330999 vol min/aver 0.327! load imb.: force 10.8% pme mesh/force 1.062 Step Time 30331000 60662.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49130e+03 2.41693e+04 1.79271e+04 1.87494e+02 3.35218e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59364e+04 -2.78102e+03 -2.58527e+05 6.34928e+02 -1.44609e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60559e+04 -8.85531e+04 1.06635e+06 3.00043e+02 3.16458e+02 Constr. rmsd 3.04324e-06 DD step 30331999 vol min/aver 0.338 load imb.: force 10.7% pme mesh/force 1.061 Step Time 30332000 60664.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49414e+03 2.43871e+04 1.77738e+04 1.86041e+02 3.39642e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59038e+04 -3.09687e+03 -2.58074e+05 6.75863e+02 -1.44354e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62353e+04 -8.81185e+04 1.06618e+06 3.01004e+02 -3.77128e+02 Constr. rmsd 3.03425e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30332999 vol min/aver 0.328! load imb.: force 11.0% pme mesh/force 1.090 Step Time 30333000 60666.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47225e+03 2.46725e+04 1.77954e+04 2.10443e+02 3.40673e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61786e+04 -2.15167e+03 -2.59057e+05 6.51640e+02 -1.43821e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53130e+04 -8.85082e+04 1.06632e+06 2.96067e+02 -1.14790e+02 Constr. rmsd 3.15468e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30333999 vol min/aver 0.321! load imb.: force 9.4% pme mesh/force 1.069 Step Time 30334000 60668.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44171e+03 2.42569e+04 1.78807e+04 1.75319e+02 3.40364e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60575e+04 -2.84302e+03 -2.58847e+05 6.64578e+02 -1.44810e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51353e+04 -8.96743e+04 1.06633e+06 2.95116e+02 -7.65739e+01 Constr. rmsd 2.94351e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30334999 vol min/aver 0.331! load imb.: force 9.9% pme mesh/force 1.078 Step Time 30335000 60670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52905e+03 2.40650e+04 1.78770e+04 1.86510e+02 3.36058e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59314e+04 -1.68626e+03 -2.59770e+05 6.63080e+02 -1.44844e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55802e+04 -8.92634e+04 1.06637e+06 2.97497e+02 1.55112e+02 Constr. rmsd 3.07544e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 30335999 vol min/aver 0.320! load imb.: force 11.9% pme mesh/force 1.095 Step Time 30336000 60672.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45266e+03 2.44295e+04 1.79284e+04 1.73115e+02 3.32112e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58428e+04 -2.05298e+03 -2.59297e+05 6.34823e+02 -1.44568e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54345e+04 -8.91332e+04 1.06643e+06 2.96718e+02 -3.53840e+01 Constr. rmsd 2.93784e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30336999 vol min/aver 0.323! load imb.: force 10.2% pme mesh/force 1.111 Step Time 30337000 60674.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46632e+03 2.41358e+04 1.80595e+04 2.24230e+02 3.35463e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59047e+04 -2.28742e+03 -2.59091e+05 6.65145e+02 -1.44568e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49608e+04 -8.96071e+04 1.06638e+06 2.94182e+02 -1.15763e+02 Constr. rmsd 2.98753e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30337999 vol min/aver 0.319! load imb.: force 11.5% pme mesh/force 1.081 Step Time 30338000 60676.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50108e+03 2.46623e+04 1.79740e+04 1.86383e+02 3.23888e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58042e+04 -1.67884e+03 -2.59557e+05 6.85717e+02 -1.44184e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57601e+04 -8.84235e+04 1.06641e+06 2.98460e+02 -4.04889e+01 Constr. rmsd 3.07078e-06 DD step 30338999 vol min/aver 0.342 load imb.: force 11.9% pme mesh/force 1.102 Step Time 30339000 60678.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59120e+03 2.44651e+04 1.80238e+04 1.66245e+02 3.39580e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58814e+04 -2.51087e+03 -2.58054e+05 6.21705e+02 -1.43420e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53153e+04 -8.81044e+04 1.06638e+06 2.96079e+02 -1.74697e+01 Constr. rmsd 2.99413e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30339999 vol min/aver 0.342! load imb.: force 15.0% pme mesh/force 1.060 Step Time 30340000 60680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42779e+03 2.42276e+04 1.79519e+04 1.81554e+02 3.36671e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59659e+04 -2.25614e+03 -2.58425e+05 6.12525e+02 -1.43947e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50908e+04 -8.88562e+04 1.06639e+06 2.94878e+02 -3.31241e+00 Constr. rmsd 3.12594e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30340999 vol min/aver 0.329! load imb.: force 15.5% pme mesh/force 1.090 Step Time 30341000 60682.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42176e+03 2.41752e+04 1.78621e+04 1.52326e+02 3.44103e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61171e+04 -1.49431e+03 -2.59821e+05 6.22927e+02 -1.44523e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48971e+04 -8.96256e+04 1.06631e+06 2.93841e+02 4.11684e+02 Constr. rmsd 2.92569e-06 DD step 30341999 vol min/aver 0.328 load imb.: force 11.7% pme mesh/force 1.077 Step Time 30342000 60684.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53684e+03 2.43012e+04 1.80653e+04 2.07716e+02 3.51473e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59417e+04 -2.27132e+03 -2.58682e+05 6.06608e+02 -1.43779e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54603e+04 -8.83186e+04 1.06646e+06 2.96856e+02 2.71044e+02 Constr. rmsd 2.89544e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 30342999 vol min/aver 0.348! load imb.: force 8.8% pme mesh/force 1.079 Step Time 30343000 60686.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57270e+03 2.42953e+04 1.79560e+04 1.76258e+02 3.37991e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59049e+04 -1.90206e+03 -2.59131e+05 6.02816e+02 -1.44146e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56171e+04 -8.85285e+04 1.06661e+06 2.97694e+02 -1.02214e+02 Constr. rmsd 3.05932e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30343999 vol min/aver 0.355! load imb.: force 10.4% pme mesh/force 1.081 Step Time 30344000 60688.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43586e+03 2.43717e+04 1.81097e+04 1.81634e+02 3.36560e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57794e+04 -2.43900e+03 -2.58363e+05 6.15891e+02 -1.43942e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63716e+04 -8.75707e+04 1.06649e+06 3.01733e+02 -3.85993e+02 Constr. rmsd 3.05323e-06 DD step 30344999 vol min/aver 0.333 load imb.: force 12.1% pme mesh/force 1.076 Step Time 30345000 60690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53008e+03 2.46103e+04 1.81410e+04 1.79886e+02 3.52238e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59582e+04 -2.68215e+03 -2.58634e+05 6.06002e+02 -1.43769e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55734e+04 -8.81953e+04 1.06666e+06 2.97461e+02 -1.16339e+02 Constr. rmsd 3.07100e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30345999 vol min/aver 0.346! load imb.: force 10.8% pme mesh/force 1.084 Step Time 30346000 60692.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50104e+03 2.43884e+04 1.79443e+04 2.19087e+02 3.42577e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58740e+04 -1.70585e+03 -2.59511e+05 6.57599e+02 -1.44207e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54553e+04 -8.87513e+04 1.06677e+06 2.96829e+02 1.90610e+02 Constr. rmsd 2.83413e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 30346999 vol min/aver 0.327! load imb.: force 12.8% pme mesh/force 1.064 Step Time 30347000 60694.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41498e+03 2.48077e+04 1.80485e+04 2.31722e+02 3.39048e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61471e+04 -3.04420e+03 -2.58371e+05 6.12857e+02 -1.43762e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56799e+04 -8.80822e+04 1.06672e+06 2.98031e+02 1.83770e+01 Constr. rmsd 2.93538e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30347999 vol min/aver 0.337! load imb.: force 9.2% pme mesh/force 1.103 Step Time 30348000 60696.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44167e+03 2.44806e+04 1.80402e+04 1.67532e+02 3.41720e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59469e+04 -2.27691e+03 -2.58902e+05 6.10532e+02 -1.44074e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59483e+04 -8.81256e+04 1.06659e+06 2.99468e+02 -4.67215e+02 Constr. rmsd 3.02484e-06 DD step 30348999 vol min/aver 0.321 load imb.: force 9.4% pme mesh/force 1.060 Step Time 30349000 60698.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64604e+03 2.44089e+04 1.80338e+04 1.94633e+02 3.44242e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58054e+04 -2.19457e+03 -2.58996e+05 6.48587e+02 -1.44011e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54851e+04 -8.85259e+04 1.06681e+06 2.96988e+02 2.61506e+02 Constr. rmsd 3.02617e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 30349999 vol min/aver 0.322! load imb.: force 10.6% pme mesh/force 1.033 Step Time 30350000 60700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42778e+03 2.44445e+04 1.81051e+04 1.90742e+02 3.40902e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57707e+04 -2.15520e+03 -2.58883e+05 6.36986e+02 -1.44054e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56190e+04 -8.84345e+04 1.06682e+06 2.97705e+02 3.96992e+02 Constr. rmsd 2.88002e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30350999 vol min/aver 0.338! load imb.: force 10.5% pme mesh/force 1.079 Step Time 30351000 60702.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50556e+03 2.42116e+04 1.80128e+04 1.50490e+02 3.45033e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58032e+04 -2.03017e+03 -2.58186e+05 5.98594e+02 -1.43483e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52737e+04 -8.82095e+04 1.06691e+06 2.95856e+02 3.60288e+02 Constr. rmsd 3.06355e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30351999 vol min/aver 0.328! load imb.: force 8.6% pme mesh/force 1.076 Step Time 30352000 60704.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65388e+03 2.42950e+04 1.80069e+04 1.62390e+02 3.49361e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58980e+04 -2.41808e+03 -2.58203e+05 6.06270e+02 -1.43505e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55599e+04 -8.79454e+04 1.06688e+06 2.97389e+02 1.90230e+02 Constr. rmsd 3.16249e-06 DD step 30352999 vol min/aver 0.354 load imb.: force 9.9% pme mesh/force 1.112 Step Time 30353000 60706.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56900e+03 2.43139e+04 1.80744e+04 1.66663e+02 3.41165e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59243e+04 -1.64749e+03 -2.59101e+05 5.93144e+02 -1.43695e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52062e+04 -8.84887e+04 1.06686e+06 2.95495e+02 2.23581e+02 Constr. rmsd 2.91150e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30353999 vol min/aver 0.370! load imb.: force 14.8% pme mesh/force 1.068 Step Time 30354000 60708.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50432e+03 2.42459e+04 1.79194e+04 1.69480e+02 3.49117e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59568e+04 -2.50199e+03 -2.58139e+05 5.89399e+02 -1.43765e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45499e+04 -8.92150e+04 1.06684e+06 2.91982e+02 -3.33701e+02 Constr. rmsd 2.91452e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 30354999 vol min/aver 0.380! load imb.: force 10.4% pme mesh/force 1.086 Step Time 30355000 60710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21824e+03 2.40710e+04 1.82051e+04 1.72800e+02 3.57690e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59836e+04 -1.83919e+03 -2.59271e+05 6.00287e+02 -1.44282e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53018e+04 -8.89799e+04 1.06697e+06 2.96007e+02 5.12852e+02 Constr. rmsd 3.10664e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30355999 vol min/aver 0.374! load imb.: force 11.7% pme mesh/force 1.076 Step Time 30356000 60712.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50149e+03 2.40290e+04 1.80343e+04 1.92065e+02 3.47488e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59065e+04 -2.44632e+03 -2.59360e+05 6.17886e+02 -1.45050e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49398e+04 -9.01101e+04 1.06696e+06 2.94069e+02 -2.41302e+02 Constr. rmsd 2.99437e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30356999 vol min/aver 0.376! load imb.: force 9.4% pme mesh/force 1.123 Step Time 30357000 60714.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51700e+03 2.39565e+04 1.81185e+04 1.71168e+02 3.36150e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60083e+04 -2.39049e+03 -2.59059e+05 6.25465e+02 -1.44691e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49989e+04 -8.96924e+04 1.06708e+06 2.94386e+02 -1.08668e+02 Constr. rmsd 2.87002e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30357999 vol min/aver 0.375! load imb.: force 11.0% pme mesh/force 1.040 Step Time 30358000 60716.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45609e+03 2.42321e+04 1.80364e+04 1.66074e+02 3.50399e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61269e+04 -1.81941e+03 -2.59922e+05 6.15618e+02 -1.44604e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55150e+04 -8.90889e+04 1.06730e+06 2.97148e+02 4.19258e+02 Constr. rmsd 3.02970e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 30358999 vol min/aver 0.359! load imb.: force 11.9% pme mesh/force 1.038 Step Time 30359000 60718.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43339e+03 2.43594e+04 1.80773e+04 1.91804e+02 3.37207e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59893e+04 -1.29918e+03 -2.59910e+05 5.94477e+02 -1.44191e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46307e+04 -8.95603e+04 1.06734e+06 2.92415e+02 4.17125e+02 Constr. rmsd 2.92244e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30359999 vol min/aver 0.356! load imb.: force 9.0% pme mesh/force 1.083 Step Time 30360000 60720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51675e+03 2.42664e+04 1.80219e+04 1.96135e+02 3.43594e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60549e+04 -2.18986e+03 -2.58741e+05 6.32479e+02 -1.43806e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47103e+04 -8.90956e+04 1.06719e+06 2.92841e+02 1.20398e+02 Constr. rmsd 2.97496e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30360999 vol min/aver 0.369! load imb.: force 10.2% pme mesh/force 1.105 Step Time 30361000 60722.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36577e+03 2.46493e+04 1.79546e+04 1.98174e+02 3.32451e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56806e+04 -2.51842e+03 -2.58384e+05 6.50959e+02 -1.44078e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50364e+04 -8.90418e+04 1.06723e+06 2.94587e+02 -2.83891e+01 Constr. rmsd 2.92194e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 30361999 vol min/aver 0.371! load imb.: force 13.6% pme mesh/force 1.059 Step Time 30362000 60724.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38709e+03 2.44643e+04 1.79854e+04 1.79322e+02 3.39988e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59577e+04 -2.40520e+03 -2.59248e+05 5.99168e+02 -1.44680e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51207e+04 -8.95594e+04 1.06718e+06 2.95038e+02 -2.07168e+02 Constr. rmsd 3.00921e-06 DD step 30362999 vol min/aver 0.364 load imb.: force 10.5% pme mesh/force 1.127 Step Time 30363000 60726.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46292e+03 2.41404e+04 1.80836e+04 1.60321e+02 3.46185e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61569e+04 -2.28370e+03 -2.59217e+05 6.37054e+02 -1.44397e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59627e+04 -8.84347e+04 1.06719e+06 2.99544e+02 -1.58092e+01 Constr. rmsd 3.04564e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30363999 vol min/aver 0.354! load imb.: force 8.2% pme mesh/force 1.107 Step Time 30364000 60728.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40241e+03 2.46885e+04 1.81212e+04 1.80212e+02 3.37788e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60101e+04 -2.17279e+03 -2.58713e+05 6.29801e+02 -1.43476e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52368e+04 -8.82392e+04 1.06732e+06 2.95659e+02 3.37868e+02 Constr. rmsd 2.95971e-06 DD step 30364999 vol min/aver 0.346 load imb.: force 11.6% pme mesh/force 1.066 Step Time 30365000 60730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33806e+03 2.48097e+04 1.78411e+04 1.59101e+02 3.35252e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62239e+04 -1.89002e+03 -2.59660e+05 6.02969e+02 -1.44223e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50063e+04 -8.92162e+04 1.06741e+06 2.94425e+02 4.73477e+02 Constr. rmsd 2.96414e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 30365999 vol min/aver 0.382! load imb.: force 14.3% pme mesh/force 1.113 Step Time 30366000 60732.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56425e+03 2.45022e+04 1.80352e+04 1.90823e+02 3.28501e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62021e+04 -2.67175e+03 -2.58328e+05 6.05930e+02 -1.43614e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57062e+04 -8.79080e+04 1.06735e+06 2.98172e+02 -3.78744e+02 Constr. rmsd 3.01745e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30366999 vol min/aver 0.366! load imb.: force 15.5% pme mesh/force 1.015 Step Time 30367000 60734.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43814e+03 2.42192e+04 1.81032e+04 1.56125e+02 3.36181e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62665e+04 -2.55536e+03 -2.58313e+05 6.40709e+02 -1.43683e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56361e+04 -8.80467e+04 1.06748e+06 2.97796e+02 -2.03290e+02 Constr. rmsd 2.98577e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30367999 vol min/aver 0.369! load imb.: force 10.3% pme mesh/force 1.102 Step Time 30368000 60736.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52331e+03 2.44028e+04 1.82363e+04 2.02919e+02 3.44315e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60824e+04 -2.16356e+03 -2.59100e+05 6.55149e+02 -1.43718e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48981e+04 -8.88199e+04 1.06765e+06 2.93846e+02 -1.59429e+01 Constr. rmsd 2.96013e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30368999 vol min/aver 0.350! load imb.: force 11.7% pme mesh/force 1.055 Step Time 30369000 60738.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37304e+03 2.44058e+04 1.81127e+04 2.09087e+02 3.36039e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60336e+04 -2.59991e+03 -2.58254e+05 6.30776e+02 -1.43728e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53873e+04 -8.83412e+04 1.06764e+06 2.96464e+02 -9.06857e+01 Constr. rmsd 2.96997e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30369999 vol min/aver 0.356! load imb.: force 12.3% pme mesh/force 1.079 Step Time 30370000 60740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65643e+03 2.45544e+04 1.81791e+04 1.55688e+02 3.52186e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62106e+04 -2.37136e+03 -2.58647e+05 6.77353e+02 -1.43063e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60439e+04 -8.70189e+04 1.06777e+06 2.99979e+02 7.25994e+02 Constr. rmsd 3.05252e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30370999 vol min/aver 0.371! load imb.: force 9.7% pme mesh/force 1.133 Step Time 30371000 60742.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57702e+03 2.44373e+04 1.79611e+04 2.07373e+02 3.47700e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61780e+04 -2.33608e+03 -2.58568e+05 6.38167e+02 -1.43428e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61594e+04 -8.72686e+04 1.06774e+06 3.00597e+02 -1.54197e+02 Constr. rmsd 3.16088e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 30371999 vol min/aver 0.365! load imb.: force 10.9% pme mesh/force 1.088 Step Time 30372000 60744.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43223e+03 2.47706e+04 1.79701e+04 1.87784e+02 3.34511e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59988e+04 -2.01097e+03 -2.59297e+05 6.41719e+02 -1.43962e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47522e+04 -8.92098e+04 1.06784e+06 2.93066e+02 1.82534e+02 Constr. rmsd 2.89995e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30372999 vol min/aver 0.368! load imb.: force 9.2% pme mesh/force 1.067 Step Time 30373000 60746.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55959e+03 2.40009e+04 1.78691e+04 2.00639e+02 3.39472e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64317e+04 -2.18540e+03 -2.59359e+05 6.60457e+02 -1.44427e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47025e+04 -8.97249e+04 1.06782e+06 2.92799e+02 1.66635e+02 Constr. rmsd 2.92712e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30373999 vol min/aver 0.366! load imb.: force 12.3% pme mesh/force 1.080 Step Time 30374000 60748.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52865e+03 2.43422e+04 1.80651e+04 2.04493e+02 3.43521e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63025e+04 -1.78852e+03 -2.59604e+05 6.43291e+02 -1.43871e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54588e+04 -8.84126e+04 1.06792e+06 2.96848e+02 4.75410e+02 Constr. rmsd 3.00654e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30374999 vol min/aver 0.380! load imb.: force 10.0% pme mesh/force 1.044 Step Time 30375000 60750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38976e+03 2.41591e+04 1.79874e+04 2.06687e+02 3.50918e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62368e+04 -2.51040e+03 -2.58798e+05 5.98299e+02 -1.44221e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51547e+04 -8.90663e+04 1.06804e+06 2.95220e+02 5.19176e+02 Constr. rmsd 2.88826e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 30375999 vol min/aver 0.358! load imb.: force 11.5% pme mesh/force 1.085 Step Time 30376000 60752.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56909e+03 2.41573e+04 1.79230e+04 2.00950e+02 3.49116e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61605e+04 -2.78820e+03 -2.58895e+05 6.10847e+02 -1.44570e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41949e+04 -9.03756e+04 1.06802e+06 2.90082e+02 -1.56478e+02 Constr. rmsd 2.87613e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30376999 vol min/aver 0.367! load imb.: force 10.3% pme mesh/force 1.096 Step Time 30377000 60754.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34270e+03 2.44848e+04 1.79978e+04 2.05089e+02 3.43354e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61286e+04 -2.32791e+03 -2.59214e+05 6.11188e+02 -1.44338e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53123e+04 -8.90260e+04 1.06792e+06 2.96063e+02 2.21446e+01 Constr. rmsd 2.95253e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30377999 vol min/aver 0.358! load imb.: force 8.9% pme mesh/force 1.089 Step Time 30378000 60756.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50598e+03 2.42295e+04 1.79795e+04 1.97249e+02 3.38454e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58866e+04 -2.51277e+03 -2.59087e+05 6.36065e+02 -1.44781e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49651e+04 -8.98154e+04 1.06798e+06 2.94205e+02 -4.27502e+02 Constr. rmsd 2.96680e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30378999 vol min/aver 0.364! load imb.: force 10.9% pme mesh/force 1.065 Step Time 30379000 60758.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38970e+03 2.44408e+04 1.81274e+04 1.84535e+02 3.34512e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57731e+04 -2.47016e+03 -2.59115e+05 6.06961e+02 -1.44717e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51262e+04 -8.95911e+04 1.06820e+06 2.95067e+02 -5.99060e+01 Constr. rmsd 3.01678e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30379999 vol min/aver 0.353! load imb.: force 18.7% pme mesh/force 1.012 Step Time 30380000 60760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44236e+03 2.45449e+04 1.78590e+04 1.93055e+02 3.30054e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59482e+04 -1.44237e+03 -2.59999e+05 6.19828e+02 -1.44533e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50849e+04 -8.94481e+04 1.06809e+06 2.94846e+02 9.33415e+01 Constr. rmsd 3.04128e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30380999 vol min/aver 0.342! load imb.: force 13.6% pme mesh/force 1.061 Step Time 30381000 60762.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50892e+03 2.48518e+04 1.79869e+04 1.77887e+02 3.36478e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59056e+04 -2.29001e+03 -2.58826e+05 6.62346e+02 -1.43657e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58306e+04 -8.78267e+04 1.06800e+06 2.98838e+02 -2.19247e+02 Constr. rmsd 3.03790e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 30381999 vol min/aver 0.362! load imb.: force 10.4% pme mesh/force 1.075 Step Time 30382000 60764.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38824e+03 2.47055e+04 1.80588e+04 1.80009e+02 3.46593e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58632e+04 -2.44841e+03 -2.58173e+05 6.21189e+02 -1.43338e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57687e+04 -8.75698e+04 1.06817e+06 2.98506e+02 -2.28160e+02 Constr. rmsd 3.07077e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30382999 vol min/aver 0.366! load imb.: force 8.2% pme mesh/force 1.070 Step Time 30383000 60766.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58766e+03 2.41572e+04 1.80330e+04 1.56767e+02 3.42089e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61371e+04 -2.84952e+03 -2.58352e+05 6.41451e+02 -1.44067e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53262e+04 -8.87408e+04 1.06817e+06 2.96138e+02 -3.46280e+02 Constr. rmsd 2.97115e-06 DD step 30383999 vol min/aver 0.381 load imb.: force 12.6% pme mesh/force 1.074 Step Time 30384000 60768.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51769e+03 2.47500e+04 1.80895e+04 1.75896e+02 3.35494e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57683e+04 -2.25161e+03 -2.59019e+05 6.18350e+02 -1.43996e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51243e+04 -8.88716e+04 1.06815e+06 2.95057e+02 -2.10303e+00 Constr. rmsd 3.03173e-06 DD step 30384999 vol min/aver 0.361 load imb.: force 10.7% pme mesh/force 1.109 Step Time 30385000 60770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68202e+03 2.43245e+04 1.77802e+04 1.81829e+02 3.34774e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59141e+04 -1.95351e+03 -2.59458e+05 6.22436e+02 -1.44559e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52007e+04 -8.93584e+04 1.06818e+06 2.95466e+02 -2.10486e+02 Constr. rmsd 2.99454e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30385999 vol min/aver 0.376! load imb.: force 10.7% pme mesh/force 1.084 Step Time 30386000 60772.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21532e+03 2.43004e+04 1.79137e+04 1.47667e+02 3.50634e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61185e+04 -2.20496e+03 -2.58857e+05 6.19658e+02 -1.44241e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45416e+04 -8.96990e+04 1.06825e+06 2.91938e+02 1.29909e+02 Constr. rmsd 3.02954e-06 DD step 30386999 vol min/aver 0.388 load imb.: force 11.8% pme mesh/force 1.102 Step Time 30387000 60774.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23543e+03 2.46018e+04 1.77876e+04 2.03942e+02 3.35008e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58693e+04 -2.02594e+03 -2.58973e+05 6.02027e+02 -1.44348e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51628e+04 -8.91857e+04 1.06808e+06 2.95263e+02 -1.88633e+02 Constr. rmsd 3.10327e-06 DD step 30387999 vol min/aver 0.335 load imb.: force 13.2% pme mesh/force 1.081 Step Time 30388000 60776.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63108e+03 2.42316e+04 1.80305e+04 1.94143e+02 3.38288e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60651e+04 -1.63921e+03 -2.59392e+05 6.52242e+02 -1.43844e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54063e+04 -8.84373e+04 1.06807e+06 2.96566e+02 1.12441e+02 Constr. rmsd 2.92497e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30388999 vol min/aver 0.342! load imb.: force 12.1% pme mesh/force 1.078 Step Time 30389000 60778.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56056e+03 2.43126e+04 1.79592e+04 1.82860e+02 3.40502e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60461e+04 -1.97468e+03 -2.59166e+05 6.51817e+02 -1.44022e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50966e+04 -8.89258e+04 1.06822e+06 2.94909e+02 9.91264e+00 Constr. rmsd 3.04730e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30389999 vol min/aver 0.357! load imb.: force 8.8% pme mesh/force 1.051 Step Time 30390000 60780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46334e+03 2.40355e+04 1.81145e+04 1.97072e+02 3.37017e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59956e+04 -1.89265e+03 -2.59605e+05 6.33884e+02 -1.44688e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53426e+04 -8.93450e+04 1.06822e+06 2.96225e+02 -3.81188e+01 Constr. rmsd 2.96775e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30390999 vol min/aver 0.370! load imb.: force 14.9% pme mesh/force 1.073 Step Time 30391000 60782.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44891e+03 2.41629e+04 1.79812e+04 2.00383e+02 3.46768e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60076e+04 -2.21146e+03 -2.59835e+05 6.71911e+02 -1.45106e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47702e+04 -9.03361e+04 1.06831e+06 2.93161e+02 1.68023e+02 Constr. rmsd 3.03876e-06 DD step 30391999 vol min/aver 0.355 load imb.: force 14.1% pme mesh/force 1.046 Step Time 30392000 60784.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34758e+03 2.41993e+04 1.80087e+04 2.09270e+02 3.43366e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60641e+04 -2.08788e+03 -2.59493e+05 6.08154e+02 -1.44710e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51276e+04 -8.95822e+04 1.06836e+06 2.95075e+02 1.24147e+01 Constr. rmsd 3.01846e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 30392999 vol min/aver 0.354! load imb.: force 10.6% pme mesh/force 1.085 Step Time 30393000 60786.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46278e+03 2.41947e+04 1.79233e+04 2.00233e+02 3.30641e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58838e+04 -1.91637e+03 -2.59791e+05 6.63997e+02 -1.45073e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47219e+04 -9.03506e+04 1.06835e+06 2.92903e+02 -5.71660e+01 Constr. rmsd 3.02634e-06 DD step 30393999 vol min/aver 0.365 load imb.: force 9.1% pme mesh/force 1.103 Step Time 30394000 60788.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45239e+03 2.45899e+04 1.79930e+04 1.89574e+02 3.43606e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58324e+04 -1.70443e+03 -2.59538e+05 6.15540e+02 -1.44133e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56606e+04 -8.84728e+04 1.06839e+06 2.97927e+02 -1.73277e+02 Constr. rmsd 3.05006e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30394999 vol min/aver 0.353! load imb.: force 10.9% pme mesh/force 1.063 Step Time 30395000 60790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49269e+03 2.48336e+04 1.79949e+04 2.35472e+02 3.42728e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60261e+04 -1.83423e+03 -2.59175e+05 6.33003e+02 -1.43366e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57065e+04 -8.76599e+04 1.06844e+06 2.98173e+02 2.40504e+02 Constr. rmsd 3.07041e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30395999 vol min/aver 0.368! load imb.: force 10.3% pme mesh/force 1.094 Step Time 30396000 60792.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55814e+03 2.41768e+04 1.80376e+04 1.80050e+02 3.46228e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59713e+04 -2.85597e+03 -2.58495e+05 6.37375e+02 -1.44327e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53847e+04 -8.89427e+04 1.06840e+06 2.96451e+02 -5.57046e+02 Constr. rmsd 2.87388e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30396999 vol min/aver 0.366! load imb.: force 10.8% pme mesh/force 1.119 Step Time 30397000 60794.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64071e+03 2.42111e+04 1.79275e+04 1.62496e+02 3.42228e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60029e+04 -2.06134e+03 -2.59040e+05 6.39755e+02 -1.44095e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54701e+04 -8.86246e+04 1.06844e+06 2.96908e+02 -9.11696e+01 Constr. rmsd 3.02902e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 30397999 vol min/aver 0.359! load imb.: force 15.0% pme mesh/force 1.077 Step Time 30398000 60796.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65969e+03 2.42450e+04 1.79543e+04 1.78670e+02 3.38428e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58079e+04 -1.69278e+03 -2.59029e+05 5.93371e+02 -1.43899e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49205e+04 -8.89784e+04 1.06860e+06 2.93966e+02 -1.65156e+02 Constr. rmsd 2.98217e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30398999 vol min/aver 0.365! load imb.: force 8.9% pme mesh/force 1.091 Step Time 30399000 60798.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59037e+03 2.47129e+04 1.79184e+04 1.88367e+02 3.35724e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59717e+04 -2.16490e+03 -2.58692e+05 6.38828e+02 -1.43479e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51499e+04 -8.83296e+04 1.06853e+06 2.95194e+02 1.06505e+02 Constr. rmsd 2.98583e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 30399999 vol min/aver 0.357! load imb.: force 9.9% pme mesh/force 1.096 Step Time 30400000 60800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59633e+03 2.46638e+04 1.80715e+04 1.97980e+02 3.45930e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60952e+04 -1.62253e+03 -2.58742e+05 6.18294e+02 -1.42662e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48473e+04 -8.78145e+04 1.06857e+06 2.93574e+02 2.89890e+02 Constr. rmsd 2.93616e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30400999 vol min/aver 0.369! load imb.: force 11.1% pme mesh/force 1.088 Step Time 30401000 60802.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50161e+03 2.45333e+04 1.80416e+04 1.78858e+02 3.47862e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60691e+04 -2.14423e+03 -2.57970e+05 6.48843e+02 -1.42662e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52779e+04 -8.73843e+04 1.06854e+06 2.95879e+02 1.55214e+02 Constr. rmsd 2.96724e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30401999 vol min/aver 0.359! load imb.: force 10.0% pme mesh/force 1.088 Step Time 30402000 60804.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61004e+03 2.40753e+04 1.79529e+04 1.85758e+02 3.42395e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62032e+04 -1.39916e+03 -2.59285e+05 6.23451e+02 -1.43610e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52928e+04 -8.83168e+04 1.06865e+06 2.95959e+02 4.30233e+02 Constr. rmsd 2.97421e-06 DD step 30402999 vol min/aver 0.374 load imb.: force 11.5% pme mesh/force 1.071 Step Time 30403000 60806.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52707e+03 2.39199e+04 1.78890e+04 1.81970e+02 3.47364e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63394e+04 -1.84142e+03 -2.59336e+05 6.30927e+02 -1.44216e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49383e+04 -8.92777e+04 1.06857e+06 2.94062e+02 2.98199e+02 Constr. rmsd 2.95081e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30403999 vol min/aver 0.366! load imb.: force 13.5% pme mesh/force 1.093 Step Time 30404000 60808.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51496e+03 2.43044e+04 1.81247e+04 1.94449e+02 3.36327e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61318e+04 -2.07428e+03 -2.59812e+05 6.60329e+02 -1.44592e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47277e+04 -8.98647e+04 1.06879e+06 2.92934e+02 -2.97370e+02 Constr. rmsd 3.02440e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 30404999 vol min/aver 0.366! load imb.: force 27.9% pme mesh/force 1.029 Step Time 30405000 60810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34139e+03 2.42827e+04 1.80779e+04 2.13270e+02 3.37282e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59028e+04 -2.00726e+03 -2.59545e+05 6.24802e+02 -1.44736e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50262e+04 -8.97102e+04 1.06858e+06 2.94532e+02 -1.27535e+02 Constr. rmsd 2.90529e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30405999 vol min/aver 0.339! load imb.: force 10.9% pme mesh/force 1.087 Step Time 30406000 60812.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45098e+03 2.40956e+04 1.78162e+04 1.88769e+02 3.37386e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60466e+04 -1.52782e+03 -2.59872e+05 5.86499e+02 -1.44841e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49204e+04 -8.99205e+04 1.06867e+06 2.93966e+02 1.57603e+02 Constr. rmsd 2.95644e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30406999 vol min/aver 0.361! load imb.: force 11.8% pme mesh/force 1.078 Step Time 30407000 60814.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51028e+03 2.42406e+04 1.79391e+04 2.01104e+02 3.38784e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59034e+04 -2.45838e+03 -2.59244e+05 6.36291e+02 -1.44884e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54488e+04 -8.94351e+04 1.06883e+06 2.96794e+02 -2.56659e+02 Constr. rmsd 2.99508e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30407999 vol min/aver 0.384! load imb.: force 8.3% pme mesh/force 1.092 Step Time 30408000 60816.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51114e+03 2.43971e+04 1.79821e+04 2.06412e+02 3.52284e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60505e+04 -1.99741e+03 -2.59412e+05 6.40010e+02 -1.44100e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51366e+04 -8.89630e+04 1.06898e+06 2.95123e+02 -4.19988e+01 Constr. rmsd 3.04584e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30408999 vol min/aver 0.355! load imb.: force 12.7% pme mesh/force 1.099 Step Time 30409000 60818.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40326e+03 2.44530e+04 1.78609e+04 1.82315e+02 3.43018e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60163e+04 -1.97468e+03 -2.59365e+05 6.08953e+02 -1.44384e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.38177e+04 -9.05666e+04 1.06895e+06 2.88063e+02 1.08103e+02 Constr. rmsd 2.74562e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30409999 vol min/aver 0.338! load imb.: force 10.8% pme mesh/force 1.113 Step Time 30410000 60820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44186e+03 2.40545e+04 1.79215e+04 2.14175e+02 3.29066e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60913e+04 -2.27438e+03 -2.59322e+05 6.33931e+02 -1.44948e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48016e+04 -9.01468e+04 1.06903e+06 2.93330e+02 -3.54037e+02 Constr. rmsd 2.89781e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30410999 vol min/aver 0.359! load imb.: force 10.9% pme mesh/force 1.102 Step Time 30411000 60822.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48474e+03 2.42187e+04 1.78873e+04 1.64412e+02 3.40287e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60788e+04 -1.84816e+03 -2.60147e+05 6.51986e+02 -1.45106e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48216e+04 -9.02847e+04 1.06898e+06 2.93437e+02 2.03347e+02 Constr. rmsd 3.03141e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 30411999 vol min/aver 0.361! load imb.: force 13.2% pme mesh/force 1.100 Step Time 30412000 60824.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52881e+03 2.44287e+04 1.80138e+04 1.80878e+02 3.51509e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59319e+04 -2.84023e+03 -2.58162e+05 6.29436e+02 -1.43773e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51738e+04 -8.85995e+04 1.06912e+06 2.95322e+02 -2.45065e+02 Constr. rmsd 2.99057e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30412999 vol min/aver 0.364! load imb.: force 10.1% pme mesh/force 1.048 Step Time 30413000 60826.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51489e+03 2.45518e+04 1.81303e+04 1.76335e+02 3.42388e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58447e+04 -2.21101e+03 -2.58623e+05 6.36631e+02 -1.43556e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51055e+04 -8.84501e+04 1.06925e+06 2.94956e+02 7.61919e+01 Constr. rmsd 3.01270e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30413999 vol min/aver 0.358! load imb.: force 17.7% pme mesh/force 1.110 Step Time 30414000 60828.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48755e+03 2.44790e+04 1.79288e+04 1.67922e+02 3.32910e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58235e+04 -1.60301e+03 -2.59588e+05 6.47062e+02 -1.44328e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52112e+04 -8.91167e+04 1.06924e+06 2.95522e+02 7.04784e+01 Constr. rmsd 2.94511e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30414999 vol min/aver 0.367! load imb.: force 11.4% pme mesh/force 1.117 Step Time 30415000 60830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47662e+03 2.40132e+04 1.79963e+04 2.28679e+02 3.51291e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61466e+04 -2.41757e+03 -2.59463e+05 6.15397e+02 -1.44890e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55087e+04 -8.93816e+04 1.06923e+06 2.97115e+02 -3.83503e+02 Constr. rmsd 2.89969e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30415999 vol min/aver 0.384! load imb.: force 14.0% pme mesh/force 1.130 Step Time 30416000 60832.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51371e+03 2.42128e+04 1.78829e+04 1.41493e+02 3.35452e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63113e+04 -2.12817e+03 -2.59490e+05 6.45492e+02 -1.44556e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45235e+04 -9.00321e+04 1.06918e+06 2.91841e+02 -2.27470e+02 Constr. rmsd 2.88079e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 30416999 vol min/aver 0.365! load imb.: force 10.5% pme mesh/force 1.092 Step Time 30417000 60834.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68616e+03 2.44083e+04 1.79968e+04 1.63801e+02 3.37739e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61484e+04 -1.55582e+03 -2.59800e+05 6.47785e+02 -1.43927e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46551e+04 -8.92720e+04 1.06930e+06 2.92546e+02 3.81628e+02 Constr. rmsd 2.98894e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30417999 vol min/aver 0.362! load imb.: force 13.1% pme mesh/force 1.089 Step Time 30418000 60836.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64359e+03 2.42845e+04 1.78535e+04 1.69770e+02 3.37381e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63041e+04 -1.28181e+03 -2.60438e+05 6.66830e+02 -1.44423e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51598e+04 -8.92636e+04 1.06933e+06 2.95247e+02 1.65542e+02 Constr. rmsd 2.95616e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30418999 vol min/aver 0.375! load imb.: force 11.3% pme mesh/force 1.098 Step Time 30419000 60838.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53045e+03 2.47188e+04 1.79436e+04 2.14536e+02 3.39197e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62230e+04 -2.02836e+03 -2.59328e+05 6.78315e+02 -1.43655e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50705e+04 -8.85850e+04 1.06936e+06 2.94769e+02 -1.00477e+02 Constr. rmsd 2.93519e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30419999 vol min/aver 0.348! load imb.: force 8.1% pme mesh/force 1.085 Step Time 30420000 60840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57227e+03 2.45396e+04 1.78127e+04 1.73309e+02 3.36195e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63638e+04 -2.29861e+03 -2.59731e+05 6.95496e+02 -1.44510e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48429e+04 -8.96672e+04 1.06935e+06 2.93551e+02 -2.56311e+02 Constr. rmsd 2.97938e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 30420999 vol min/aver 0.358! load imb.: force 10.6% pme mesh/force 1.083 Step Time 30421000 60842.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37855e+03 2.47090e+04 1.77555e+04 1.64857e+02 3.35075e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64518e+04 -1.59623e+03 -2.59924e+05 6.96646e+02 -1.44013e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52501e+04 -8.87633e+04 1.06948e+06 2.95730e+02 3.34819e+02 Constr. rmsd 2.89173e-06 DD step 30421999 vol min/aver 0.365 load imb.: force 13.9% pme mesh/force 1.075 Step Time 30422000 60844.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46539e+03 2.45978e+04 1.77952e+04 2.01314e+02 3.56968e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66782e+04 -2.45449e+03 -2.59540e+05 6.46503e+02 -1.44041e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55696e+04 -8.84710e+04 1.06981e+06 2.97440e+02 1.47910e+02 Constr. rmsd 2.96777e-06 DD step 30422999 vol min/aver 0.348 load imb.: force 12.5% pme mesh/force 1.110 Step Time 30423000 60846.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53199e+03 2.47469e+04 1.78536e+04 1.85861e+02 3.42869e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61262e+04 -2.24286e+03 -2.58546e+05 6.18600e+02 -1.43297e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53067e+04 -8.79900e+04 1.06978e+06 2.96033e+02 -5.37148e+01 Constr. rmsd 3.04875e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 30423999 vol min/aver 0.361! load imb.: force 10.4% pme mesh/force 1.072 Step Time 30424000 60848.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51433e+03 2.43225e+04 1.79134e+04 1.77434e+02 3.36559e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63425e+04 -2.60689e+03 -2.58740e+05 6.34368e+02 -1.44077e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52820e+04 -8.87947e+04 1.06974e+06 2.95901e+02 -3.76544e+00 Constr. rmsd 2.95943e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 30424999 vol min/aver 0.311! load imb.: force 11.7% pme mesh/force 1.041 Step Time 30425000 60850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38709e+03 2.44883e+04 1.79417e+04 1.78395e+02 3.40039e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65592e+04 -1.85661e+03 -2.59946e+05 6.36319e+02 -1.44211e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51358e+04 -8.90750e+04 1.06986e+06 2.95118e+02 5.81057e+02 Constr. rmsd 2.98568e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 30425999 vol min/aver 0.339! load imb.: force 10.0% pme mesh/force 1.081 Step Time 30426000 60852.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46730e+03 2.47991e+04 1.81699e+04 1.75016e+02 3.47924e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63174e+04 -2.27425e+03 -2.58899e+05 6.17393e+02 -1.43148e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53437e+04 -8.78043e+04 1.06996e+06 2.96231e+02 2.35724e+02 Constr. rmsd 3.02891e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 30426999 vol min/aver 0.354! load imb.: force 8.4% pme mesh/force 1.111 Step Time 30427000 60854.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52988e+03 2.42332e+04 1.79764e+04 1.94726e+02 3.46732e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64385e+04 -2.64299e+03 -2.59387e+05 6.44642e+02 -1.44545e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53392e+04 -8.92059e+04 1.07010e+06 2.96207e+02 1.77843e+02 Constr. rmsd 3.02955e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 30427999 vol min/aver 0.366! load imb.: force 13.7% pme mesh/force 1.065 Step Time 30428000 60856.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57627e+03 2.44941e+04 1.79900e+04 2.29556e+02 3.39349e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63688e+04 -2.45658e+03 -2.59749e+05 6.49862e+02 -1.44504e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55997e+04 -8.89040e+04 1.07008e+06 2.97602e+02 -3.14978e+02 Constr. rmsd 3.06223e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30428999 vol min/aver 0.358! load imb.: force 11.8% pme mesh/force 1.078 Step Time 30429000 60858.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46929e+03 2.39096e+04 1.79765e+04 2.27610e+02 3.39172e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64319e+04 -1.72754e+03 -2.59750e+05 6.43131e+02 -1.44428e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48503e+04 -8.95773e+04 1.06996e+06 2.93590e+02 2.20855e+02 Constr. rmsd 3.09834e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30429999 vol min/aver 0.369! load imb.: force 12.7% pme mesh/force 1.087 Step Time 30430000 60860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57138e+03 2.43868e+04 1.81627e+04 1.92321e+02 3.40972e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61754e+04 -2.25319e+03 -2.59163e+05 6.42252e+02 -1.43875e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55979e+04 -8.82775e+04 1.06995e+06 2.97592e+02 6.79582e+01 Constr. rmsd 3.05563e-06 DD step 30430999 vol min/aver 0.361 load imb.: force 11.9% pme mesh/force 1.070 Step Time 30431000 60862.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.80484e+03 2.45058e+04 1.81250e+04 2.09139e+02 3.39525e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62151e+04 -1.87487e+03 -2.59646e+05 6.47674e+02 -1.43618e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49002e+04 -8.87174e+04 1.07001e+06 2.93858e+02 7.32854e+01 Constr. rmsd 3.05794e-06 DD step 30431999 vol min/aver 0.346 load imb.: force 14.3% pme mesh/force 1.096 Step Time 30432000 60864.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52002e+03 2.44986e+04 1.80610e+04 1.95538e+02 3.51560e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62838e+04 -2.15408e+03 -2.58973e+05 6.07602e+02 -1.43445e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59627e+04 -8.74823e+04 1.07011e+06 2.99544e+02 3.44610e+02 Constr. rmsd 3.06792e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30432999 vol min/aver 0.365! load imb.: force 12.5% pme mesh/force 1.083 Step Time 30433000 60866.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59555e+03 2.46209e+04 1.80580e+04 1.75514e+02 3.46845e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62058e+04 -2.63348e+03 -2.58833e+05 6.38432e+02 -1.43704e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.68175e+04 -8.68862e+04 1.07015e+06 3.04120e+02 -2.82523e+02 Constr. rmsd 3.05174e-06 DD step 30433999 vol min/aver 0.345 load imb.: force 16.8% pme mesh/force 1.063 Step Time 30434000 60868.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47301e+03 2.44149e+04 1.79707e+04 1.80272e+02 3.53239e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62720e+04 -2.35691e+03 -2.58876e+05 6.47156e+02 -1.43743e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55292e+04 -8.82136e+04 1.07013e+06 2.97224e+02 3.03002e+02 Constr. rmsd 2.99803e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30434999 vol min/aver 0.360! load imb.: force 10.0% pme mesh/force 1.092 Step Time 30435000 60870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36770e+03 2.43846e+04 1.81102e+04 1.48868e+02 3.48890e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61832e+04 -1.80311e+03 -2.60200e+05 6.76353e+02 -1.44644e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49752e+04 -8.96685e+04 1.07024e+06 2.94259e+02 2.79627e+02 Constr. rmsd 2.88336e-06 DD step 30435999 vol min/aver 0.368 load imb.: force 10.2% pme mesh/force 1.068 Step Time 30436000 60872.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57439e+03 2.46933e+04 1.81161e+04 2.17837e+02 3.34523e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61129e+04 -2.46769e+03 -2.59259e+05 6.42618e+02 -1.44025e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54974e+04 -8.85273e+04 1.07022e+06 2.97054e+02 -6.65618e+01 Constr. rmsd 2.97820e-06 DD step 30436999 vol min/aver 0.352 load imb.: force 10.2% pme mesh/force 1.126 Step Time 30437000 60874.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50703e+03 2.42111e+04 1.79708e+04 1.81167e+02 3.48565e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61023e+04 -1.88470e+03 -2.59449e+05 6.25423e+02 -1.44250e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48916e+04 -8.93589e+04 1.07010e+06 2.93811e+02 -8.34065e+01 Constr. rmsd 3.02078e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30437999 vol min/aver 0.354! load imb.: force 14.0% pme mesh/force 1.095 Step Time 30438000 60876.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41523e+03 2.45097e+04 1.78828e+04 1.63054e+02 3.44262e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63656e+04 -2.21308e+03 -2.59247e+05 6.29504e+02 -1.44052e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59829e+04 -8.80689e+04 1.06998e+06 2.99652e+02 -1.41968e+02 Constr. rmsd 3.02049e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 30438999 vol min/aver 0.351! load imb.: force 11.4% pme mesh/force 1.084 Step Time 30439000 60878.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48462e+03 2.44661e+04 1.78843e+04 1.93345e+02 3.39946e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61732e+04 -1.88505e+03 -2.59537e+05 6.46266e+02 -1.44175e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53796e+04 -8.87954e+04 1.07001e+06 2.96423e+02 -4.64154e+02 Constr. rmsd 2.99524e-06 DD step 30439999 vol min/aver 0.341 load imb.: force 12.0% pme mesh/force 1.082 Step Time 30440000 60880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55603e+03 2.44395e+04 1.79437e+04 1.87021e+02 3.45367e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64151e+04 -1.97293e+03 -2.59358e+05 6.56267e+02 -1.43680e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60740e+04 -8.76060e+04 1.07008e+06 3.00140e+02 -7.59348e+01 Constr. rmsd 3.08534e-06 DD step 30440999 vol min/aver 0.354 load imb.: force 13.2% pme mesh/force 1.084 Step Time 30441000 60882.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40661e+03 2.46073e+04 1.79296e+04 1.79016e+02 3.48630e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64012e+04 -2.54803e+03 -2.58886e+05 6.52197e+02 -1.43772e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57072e+04 -8.80649e+04 1.07016e+06 2.98177e+02 -3.37751e+01 Constr. rmsd 3.05003e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30441999 vol min/aver 0.361! load imb.: force 10.4% pme mesh/force 1.068 Step Time 30442000 60884.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47187e+03 2.42602e+04 1.78762e+04 2.00147e+02 3.41890e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64242e+04 -2.24244e+03 -2.58949e+05 6.35183e+02 -1.43904e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53201e+04 -8.85844e+04 1.07020e+06 2.96105e+02 -1.55440e+02 Constr. rmsd 3.06059e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30442999 vol min/aver 0.371! load imb.: force 9.8% pme mesh/force 1.089 Step Time 30443000 60886.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48079e+03 2.39096e+04 1.81018e+04 1.59053e+02 3.52375e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64124e+04 -2.58273e+03 -2.58907e+05 6.57300e+02 -1.44245e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56795e+04 -8.85653e+04 1.07030e+06 2.98029e+02 -2.37482e+01 Constr. rmsd 3.01226e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30443999 vol min/aver 0.368! load imb.: force 11.2% pme mesh/force 1.082 Step Time 30444000 60888.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58142e+03 2.48173e+04 1.79987e+04 1.96307e+02 3.47632e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61151e+04 -2.38548e+03 -2.58571e+05 6.86320e+02 -1.43085e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60844e+04 -8.70006e+04 1.07042e+06 3.00196e+02 1.17187e+01 Constr. rmsd 2.83808e-06 DD step 30444999 vol min/aver 0.358 load imb.: force 12.0% pme mesh/force 1.062 Step Time 30445000 60890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39924e+03 2.45661e+04 1.81352e+04 1.80185e+02 3.58554e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62091e+04 -2.20728e+03 -2.58411e+05 6.38805e+02 -1.42904e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61951e+04 -8.67091e+04 1.07048e+06 3.00789e+02 3.76832e+02 Constr. rmsd 3.06110e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30445999 vol min/aver 0.361! load imb.: force 9.0% pme mesh/force 1.121 Step Time 30446000 60892.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40110e+03 2.44325e+04 1.79657e+04 1.63448e+02 3.40071e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61356e+04 -2.27244e+03 -2.58635e+05 6.39940e+02 -1.43768e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61496e+04 -8.76186e+04 1.07058e+06 3.00545e+02 1.93641e+02 Constr. rmsd 3.10939e-06 DD step 30446999 vol min/aver 0.369 load imb.: force 9.5% pme mesh/force 1.086 Step Time 30447000 60894.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27337e+03 2.41431e+04 1.79617e+04 1.65709e+02 3.52873e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62642e+04 -1.85300e+03 -2.59476e+05 6.34325e+02 -1.44358e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58586e+04 -8.84997e+04 1.07050e+06 2.98987e+02 3.09978e+02 Constr. rmsd 3.11611e-06 DD step 30447999 vol min/aver 0.349 load imb.: force 9.2% pme mesh/force 1.095 Step Time 30448000 60896.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56331e+03 2.42567e+04 1.80802e+04 1.71321e+02 3.42691e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61307e+04 -2.34081e+03 -2.59054e+05 5.74328e+02 -1.44191e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51344e+04 -8.90567e+04 1.07057e+06 2.95111e+02 7.24364e+00 Constr. rmsd 3.09009e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30448999 vol min/aver 0.352! load imb.: force 9.0% pme mesh/force 1.070 Step Time 30449000 60898.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28320e+03 2.43371e+04 1.80429e+04 1.63791e+02 3.40994e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61619e+04 -2.61147e+03 -2.58744e+05 6.08600e+02 -1.44348e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52149e+04 -8.91331e+04 1.07047e+06 2.95542e+02 -2.47864e+01 Constr. rmsd 3.05581e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30449999 vol min/aver 0.363! load imb.: force 10.8% pme mesh/force 1.116 Step Time 30450000 60900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43689e+03 2.42064e+04 1.80495e+04 2.05568e+02 3.45523e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61905e+04 -2.26470e+03 -2.59087e+05 6.60063e+02 -1.44148e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54348e+04 -8.87130e+04 1.07058e+06 2.96719e+02 -1.76429e+02 Constr. rmsd 3.05257e-06 DD step 30450999 vol min/aver 0.367 load imb.: force 9.5% pme mesh/force 1.122 Step Time 30451000 60902.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43737e+03 2.49300e+04 1.80734e+04 1.44663e+02 3.30147e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61754e+04 -2.34863e+03 -2.59335e+05 5.88533e+02 -1.44033e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56058e+04 -8.84270e+04 1.07074e+06 2.97634e+02 8.45523e+01 Constr. rmsd 2.89457e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30451999 vol min/aver 0.367! load imb.: force 9.2% pme mesh/force 1.103 Step Time 30452000 60904.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53092e+03 2.44018e+04 1.78893e+04 2.03529e+02 3.40972e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59795e+04 -1.99546e+03 -2.59664e+05 6.40728e+02 -1.44604e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51181e+04 -8.94860e+04 1.07091e+06 2.95024e+02 4.08340e+02 Constr. rmsd 3.02483e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30452999 vol min/aver 0.370! load imb.: force 10.6% pme mesh/force 1.112 Step Time 30453000 60906.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46623e+03 2.39316e+04 1.80452e+04 2.06270e+02 3.49100e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62921e+04 -3.12232e+03 -2.58712e+05 6.39341e+02 -1.44762e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63806e+04 -8.83816e+04 1.07081e+06 3.01782e+02 -5.16039e+00 Constr. rmsd 3.28583e-06 DD step 30453999 vol min/aver 0.374 load imb.: force 9.8% pme mesh/force 1.075 Step Time 30454000 60908.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44030e+03 2.45573e+04 1.80277e+04 1.77996e+02 3.43776e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62078e+04 -1.48353e+03 -2.60234e+05 6.17859e+02 -1.44250e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58814e+04 -8.83690e+04 1.07088e+06 2.99109e+02 1.88693e+02 Constr. rmsd 3.05007e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30454999 vol min/aver 0.370! load imb.: force 10.7% pme mesh/force 1.081 Step Time 30455000 60910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37120e+03 2.43445e+04 1.79927e+04 2.01008e+02 3.47315e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61829e+04 -2.32260e+03 -2.58869e+05 6.49827e+02 -1.43977e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59151e+04 -8.80615e+04 1.07066e+06 2.99290e+02 1.99474e+02 Constr. rmsd 3.20928e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30455999 vol min/aver 0.361! load imb.: force 10.5% pme mesh/force 1.116 Step Time 30456000 60912.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41092e+03 2.42060e+04 1.79462e+04 1.92113e+02 3.44558e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62992e+04 -2.89493e+03 -2.58685e+05 6.69548e+02 -1.44411e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51150e+04 -8.92956e+04 1.07069e+06 2.95007e+02 2.44099e+01 Constr. rmsd 2.99462e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30456999 vol min/aver 0.373! load imb.: force 10.3% pme mesh/force 1.097 Step Time 30457000 60914.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60743e+03 2.44423e+04 1.81093e+04 1.68467e+02 3.37329e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59690e+04 -2.70218e+03 -2.57560e+05 6.54379e+02 -1.42938e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51268e+04 -8.78117e+04 1.07077e+06 2.95071e+02 -3.54835e+02 Constr. rmsd 2.93944e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30457999 vol min/aver 0.354! load imb.: force 10.2% pme mesh/force 1.100 Step Time 30458000 60916.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40109e+03 2.44524e+04 1.79918e+04 1.81959e+02 3.35107e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59245e+04 -1.74726e+03 -2.59450e+05 6.48784e+02 -1.44245e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53003e+04 -8.89451e+04 1.07095e+06 2.95999e+02 4.17255e+01 Constr. rmsd 2.97347e-06 DD step 30458999 vol min/aver 0.355 load imb.: force 9.5% pme mesh/force 1.100 Step Time 30459000 60918.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51698e+03 2.41103e+04 1.80032e+04 1.89261e+02 3.41687e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61407e+04 -2.33785e+03 -2.58948e+05 6.29906e+02 -1.44279e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53092e+04 -8.89695e+04 1.07075e+06 2.96047e+02 -2.70435e+02 Constr. rmsd 3.00320e-06 DD step 30459999 vol min/aver 0.354 load imb.: force 11.2% pme mesh/force 1.103 Step Time 30460000 60920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44219e+03 2.41904e+04 1.79066e+04 1.72796e+02 3.39323e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60171e+04 -2.22867e+03 -2.58883e+05 6.47930e+02 -1.44342e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60180e+04 -8.83235e+04 1.07082e+06 2.99841e+02 2.39596e+01 Constr. rmsd 2.99236e-06 DD step 30460999 vol min/aver 0.338 load imb.: force 10.4% pme mesh/force 1.063 Step Time 30461000 60922.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54512e+03 2.45253e+04 1.81386e+04 1.83499e+02 3.49914e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61159e+04 -2.16159e+03 -2.58297e+05 6.39030e+02 -1.42812e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57931e+04 -8.70186e+04 1.07078e+06 2.98637e+02 1.53595e+01 Constr. rmsd 3.03509e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30461999 vol min/aver 0.364! load imb.: force 9.7% pme mesh/force 1.093 Step Time 30462000 60924.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70080e+03 2.44370e+04 1.80932e+04 1.90426e+02 3.37513e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59757e+04 -2.26830e+03 -2.58485e+05 6.35418e+02 -1.43345e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57679e+04 -8.75776e+04 1.07099e+06 2.98502e+02 5.34293e+01 Constr. rmsd 3.00133e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 30462999 vol min/aver 0.353! load imb.: force 9.7% pme mesh/force 1.081 Step Time 30463000 60926.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64942e+03 2.40721e+04 1.80333e+04 1.67357e+02 3.49871e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62795e+04 -2.21355e+03 -2.59021e+05 6.42388e+02 -1.43892e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54148e+04 -8.84775e+04 1.07105e+06 2.96612e+02 -3.07152e+02 Constr. rmsd 3.01235e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30463999 vol min/aver 0.336! load imb.: force 13.0% pme mesh/force 1.113 Step Time 30464000 60928.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56419e+03 2.42460e+04 1.82219e+04 1.62197e+02 3.48921e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61905e+04 -1.94321e+03 -2.58535e+05 6.56394e+02 -1.42948e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61270e+04 -8.68210e+04 1.07106e+06 3.00424e+02 2.46920e+02 Constr. rmsd 2.95849e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30464999 vol min/aver 0.354! load imb.: force 9.8% pme mesh/force 1.074 Step Time 30465000 60930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49014e+03 2.46070e+04 1.81537e+04 1.99313e+02 3.43010e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62051e+04 -2.37368e+03 -2.58563e+05 6.01098e+02 -1.43250e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60715e+04 -8.71787e+04 1.07118e+06 3.00127e+02 -6.14335e+01 Constr. rmsd 3.03218e-06 DD step 30465999 vol min/aver 0.354 load imb.: force 17.5% pme mesh/force 1.058 Step Time 30466000 60932.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42141e+03 2.44868e+04 1.81279e+04 1.90800e+02 3.44714e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60615e+04 -2.14259e+03 -2.58865e+05 6.20983e+02 -1.43651e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56486e+04 -8.80019e+04 1.07112e+06 2.97863e+02 1.59983e+02 Constr. rmsd 3.02916e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30466999 vol min/aver 0.346! load imb.: force 9.9% pme mesh/force 1.093 Step Time 30467000 60934.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55980e+03 2.43812e+04 1.79060e+04 1.58137e+02 3.37105e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61076e+04 -2.05066e+03 -2.59062e+05 6.04134e+02 -1.44024e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50921e+04 -8.89321e+04 1.07119e+06 2.94884e+02 1.03446e+02 Constr. rmsd 3.04741e-06 DD step 30467999 vol min/aver 0.322 load imb.: force 12.4% pme mesh/force 1.104 Step Time 30468000 60936.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47133e+03 2.43511e+04 1.78940e+04 1.89999e+02 3.43819e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62709e+04 -1.76385e+03 -2.60093e+05 6.11151e+02 -1.44630e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51093e+04 -8.95205e+04 1.07124e+06 2.94977e+02 -3.61834e+02 Constr. rmsd 3.00587e-06 DD step 30468999 vol min/aver 0.331 load imb.: force 8.7% pme mesh/force 1.102 Step Time 30469000 60938.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51317e+03 2.42687e+04 1.80599e+04 1.39334e+02 3.48743e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60542e+04 -2.20081e+03 -2.58660e+05 6.74517e+02 -1.43663e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46794e+04 -8.89837e+04 1.07109e+06 2.92676e+02 -1.86545e+02 Constr. rmsd 2.98914e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30469999 vol min/aver 0.341! load imb.: force 9.2% pme mesh/force 1.126 Step Time 30470000 60940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45346e+03 2.41415e+04 1.80624e+04 1.93309e+02 3.40192e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62150e+04 -2.98129e+03 -2.58313e+05 6.27916e+02 -1.44199e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54226e+04 -8.87763e+04 1.07132e+06 2.96653e+02 -6.81144e+02 Constr. rmsd 3.01933e-06 DD step 30470999 vol min/aver 0.345 load imb.: force 9.7% pme mesh/force 1.102 Step Time 30471000 60942.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52251e+03 2.40760e+04 1.79765e+04 1.50428e+02 3.42345e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61682e+04 -2.54221e+03 -2.58810e+05 6.35429e+02 -1.44399e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52593e+04 -8.91401e+04 1.07137e+06 2.95780e+02 -7.11838e+01 Constr. rmsd 3.02201e-06 DD step 30471999 vol min/aver 0.326 load imb.: force 10.1% pme mesh/force 1.103 Step Time 30472000 60944.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47248e+03 2.38272e+04 1.79899e+04 1.99898e+02 3.37290e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61332e+04 -1.34357e+03 -2.60512e+05 6.54572e+02 -1.45205e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49052e+04 -9.03001e+04 1.07144e+06 2.93884e+02 1.51541e+02 Constr. rmsd 2.85179e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30472999 vol min/aver 0.327! load imb.: force 7.9% pme mesh/force 1.097 Step Time 30473000 60946.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42705e+03 2.41781e+04 1.81261e+04 1.60398e+02 3.45005e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59974e+04 -1.87664e+03 -2.59385e+05 6.44973e+02 -1.44277e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55876e+04 -8.86897e+04 1.07140e+06 2.97537e+02 -3.55253e+02 Constr. rmsd 3.04383e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30473999 vol min/aver 0.350! load imb.: force 10.0% pme mesh/force 1.101 Step Time 30474000 60948.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37930e+03 2.39453e+04 1.81612e+04 1.59752e+02 3.35495e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58952e+04 -1.81076e+03 -2.59709e+05 6.38911e+02 -1.44985e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48361e+04 -9.01488e+04 1.07160e+06 2.93514e+02 4.74893e+02 Constr. rmsd 2.95738e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30474999 vol min/aver 0.371! load imb.: force 7.7% pme mesh/force 1.101 Step Time 30475000 60950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47304e+03 2.38918e+04 1.81422e+04 1.97307e+02 3.37735e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59848e+04 -2.12053e+03 -2.59322e+05 6.20865e+02 -1.44755e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48383e+04 -8.99166e+04 1.07143e+06 2.93526e+02 5.91341e+01 Constr. rmsd 2.96884e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30475999 vol min/aver 0.338! load imb.: force 10.3% pme mesh/force 1.062 Step Time 30476000 60952.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.18560e+03 2.41633e+04 1.81923e+04 1.63484e+02 3.35153e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59728e+04 -2.18476e+03 -2.59369e+05 6.12758e+02 -1.44912e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51147e+04 -8.97977e+04 1.07153e+06 2.95006e+02 7.16661e+01 Constr. rmsd 3.00135e-06 DD step 30476999 vol min/aver 0.342 load imb.: force 11.9% pme mesh/force 1.090 Step Time 30477000 60954.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52967e+03 2.41638e+04 1.81583e+04 1.78103e+02 3.47886e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60432e+04 -2.07829e+03 -2.59391e+05 6.27230e+02 -1.44290e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51558e+04 -8.91340e+04 1.07160e+06 2.95225e+02 -1.02573e+02 Constr. rmsd 2.99334e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30477999 vol min/aver 0.355! load imb.: force 8.7% pme mesh/force 1.081 Step Time 30478000 60956.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25425e+03 2.47549e+04 1.79817e+04 1.86987e+02 3.39129e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58734e+04 -1.82255e+03 -2.59358e+05 6.24291e+02 -1.44113e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49823e+04 -8.91312e+04 1.07162e+06 2.94297e+02 1.56174e+02 Constr. rmsd 3.00584e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30478999 vol min/aver 0.344! load imb.: force 9.7% pme mesh/force 1.087 Step Time 30479000 60958.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58334e+03 2.42698e+04 1.81496e+04 1.92016e+02 3.44121e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58901e+04 -1.81406e+03 -2.59308e+05 6.79745e+02 -1.43916e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51633e+04 -8.87531e+04 1.07159e+06 2.95266e+02 3.43298e+02 Constr. rmsd 3.09608e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30479999 vol min/aver 0.369! load imb.: force 10.0% pme mesh/force 1.093 Step Time 30480000 60960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42008e+03 2.42808e+04 1.81619e+04 1.43245e+02 3.44157e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60158e+04 -2.24908e+03 -2.58773e+05 6.54378e+02 -1.43904e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49485e+04 -8.89554e+04 1.07163e+06 2.94116e+02 1.45743e+02 Constr. rmsd 2.96500e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30480999 vol min/aver 0.364! load imb.: force 8.9% pme mesh/force 1.088 Step Time 30481000 60962.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54013e+03 2.42230e+04 1.80002e+04 2.02731e+02 3.37350e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59157e+04 -2.09251e+03 -2.59008e+05 6.27828e+02 -1.44218e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42768e+04 -8.99410e+04 1.07149e+06 2.90520e+02 3.41542e+01 Constr. rmsd 3.00305e-06 DD step 30481999 vol min/aver 0.377 load imb.: force 12.1% pme mesh/force 1.067 Step Time 30482000 60964.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61165e+03 2.37693e+04 1.80692e+04 1.82802e+02 3.36876e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57661e+04 -2.27667e+03 -2.58658e+05 6.47271e+02 -1.44519e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47370e+04 -8.97821e+04 1.07159e+06 2.92984e+02 -3.30034e+02 Constr. rmsd 2.89526e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30482999 vol min/aver 0.370! load imb.: force 11.7% pme mesh/force 1.076 Step Time 30483000 60966.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52251e+03 2.43090e+04 1.81656e+04 1.80127e+02 3.37602e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57697e+04 -2.02107e+03 -2.59055e+05 6.19211e+02 -1.44134e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43210e+04 -8.98131e+04 1.07165e+06 2.90757e+02 -2.72347e+02 Constr. rmsd 2.95068e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30483999 vol min/aver 0.336! load imb.: force 10.2% pme mesh/force 1.037 Step Time 30484000 60968.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42310e+03 2.44814e+04 1.81433e+04 2.11101e+02 3.41269e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58083e+04 -2.01159e+03 -2.59717e+05 6.25503e+02 -1.44624e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51699e+04 -8.94538e+04 1.07177e+06 2.95301e+02 3.49973e+02 Constr. rmsd 2.83954e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30484999 vol min/aver 0.326! load imb.: force 11.6% pme mesh/force 1.075 Step Time 30485000 60970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67692e+03 2.46084e+04 1.81196e+04 1.98064e+02 3.43149e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59595e+04 -2.75344e+03 -2.58590e+05 5.91829e+02 -1.43758e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52641e+04 -8.84939e+04 1.07177e+06 2.95805e+02 -5.31386e+02 Constr. rmsd 3.15008e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30485999 vol min/aver 0.324! load imb.: force 10.0% pme mesh/force 1.101 Step Time 30486000 60972.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65721e+03 2.45096e+04 1.79049e+04 2.20846e+02 3.40798e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58210e+04 -2.53132e+03 -2.58593e+05 6.98189e+02 -1.43905e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49342e+04 -8.89707e+04 1.07177e+06 2.94039e+02 -8.69819e+01 Constr. rmsd 3.02466e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 30486999 vol min/aver 0.333! load imb.: force 10.2% pme mesh/force 1.076 Step Time 30487000 60974.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70249e+03 2.40083e+04 1.81587e+04 2.23347e+02 3.43816e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60323e+04 -1.46936e+03 -2.59992e+05 6.64571e+02 -1.44233e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58249e+04 -8.84082e+04 1.07195e+06 2.98807e+02 2.57748e+02 Constr. rmsd 3.09205e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 30487999 vol min/aver 0.350! load imb.: force 16.2% pme mesh/force 1.026 Step Time 30488000 60976.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43994e+03 2.43589e+04 1.81019e+04 2.21219e+02 3.45708e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59375e+04 -1.60587e+03 -2.59611e+05 6.07275e+02 -1.44093e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53973e+04 -8.86955e+04 1.07194e+06 2.96518e+02 2.56940e+02 Constr. rmsd 2.94481e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30488999 vol min/aver 0.342! load imb.: force 11.0% pme mesh/force 1.118 Step Time 30489000 60978.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40378e+03 2.45714e+04 1.81593e+04 1.51375e+02 3.47081e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59356e+04 -1.67376e+03 -2.59563e+05 6.60601e+02 -1.43884e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54249e+04 -8.84595e+04 1.07201e+06 2.96666e+02 2.29295e+02 Constr. rmsd 2.98189e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30489999 vol min/aver 0.326! load imb.: force 10.3% pme mesh/force 1.086 Step Time 30490000 60980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44209e+03 2.45657e+04 1.79588e+04 1.67714e+02 3.50184e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61119e+04 -1.72427e+03 -2.59062e+05 6.43413e+02 -1.43395e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54133e+04 -8.79813e+04 1.07216e+06 2.96604e+02 5.57871e+02 Constr. rmsd 3.04590e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30490999 vol min/aver 0.349! load imb.: force 11.6% pme mesh/force 1.084 Step Time 30491000 60982.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43650e+03 2.45508e+04 1.80454e+04 1.55374e+02 3.39472e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58457e+04 -2.36510e+03 -2.58390e+05 6.25606e+02 -1.43701e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55013e+04 -8.81999e+04 1.07212e+06 2.97075e+02 -1.71496e+02 Constr. rmsd 2.99795e-06 DD step 30491999 vol min/aver 0.365 load imb.: force 9.8% pme mesh/force 1.069 Step Time 30492000 60984.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61998e+03 2.47227e+04 1.80677e+04 1.95776e+02 3.37456e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55626e+04 -2.34657e+03 -2.58647e+05 6.57930e+02 -1.43793e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54561e+04 -8.83366e+04 1.07220e+06 2.96833e+02 -4.26052e+02 Constr. rmsd 3.02271e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30492999 vol min/aver 0.353! load imb.: force 12.6% pme mesh/force 1.116 Step Time 30493000 60986.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33786e+03 2.46334e+04 1.79217e+04 1.83535e+02 3.54403e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59641e+04 -1.37804e+03 -2.59504e+05 6.94136e+02 -1.43603e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59105e+04 -8.76928e+04 1.07215e+06 2.99265e+02 7.59458e+02 Constr. rmsd 3.12352e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30493999 vol min/aver 0.359! load imb.: force 11.1% pme mesh/force 1.070 Step Time 30494000 60988.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45622e+03 2.42296e+04 1.79018e+04 2.19616e+02 3.44692e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60744e+04 -2.37729e+03 -2.58377e+05 6.25097e+02 -1.43801e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56742e+04 -8.81264e+04 1.07212e+06 2.98000e+02 -5.65677e+01 Constr. rmsd 3.07795e-06 DD step 30494999 vol min/aver 0.352 load imb.: force 11.4% pme mesh/force 1.079 Step Time 30495000 60990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53043e+03 2.39750e+04 1.80490e+04 2.01642e+02 3.50918e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57472e+04 -1.73916e+03 -2.58957e+05 6.73781e+02 -1.44010e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55787e+04 -8.84317e+04 1.07221e+06 2.97489e+02 3.02925e+02 Constr. rmsd 3.05718e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30495999 vol min/aver 0.370! load imb.: force 8.9% pme mesh/force 1.049 Step Time 30496000 60992.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47124e+03 2.45484e+04 1.78079e+04 1.65836e+02 3.37863e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56305e+04 -1.96470e+03 -2.59426e+05 6.24612e+02 -1.44763e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50724e+04 -8.96908e+04 1.07243e+06 2.94779e+02 8.60132e+01 Constr. rmsd 3.02334e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 30496999 vol min/aver 0.368! load imb.: force 9.0% pme mesh/force 1.120 Step Time 30497000 60994.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33013e+03 2.38174e+04 1.79997e+04 1.91551e+02 3.33908e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57086e+04 -2.32565e+03 -2.59684e+05 6.79019e+02 -1.45945e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51556e+04 -9.07890e+04 1.07242e+06 2.95225e+02 -1.64259e+02 Constr. rmsd 3.05860e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30497999 vol min/aver 0.358! load imb.: force 11.0% pme mesh/force 1.110 Step Time 30498000 60996.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54129e+03 2.47993e+04 1.81134e+04 1.54533e+02 3.38381e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55836e+04 -1.83912e+03 -2.59361e+05 6.52326e+02 -1.43972e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51891e+04 -8.87827e+04 1.07247e+06 2.95404e+02 1.53141e+02 Constr. rmsd 2.95588e-06 DD step 30498999 vol min/aver 0.323 load imb.: force 15.1% pme mesh/force 1.052 Step Time 30499000 60998.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51718e+03 2.46692e+04 1.78833e+04 1.80480e+02 3.35257e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58387e+04 -1.43851e+03 -2.60142e+05 6.20470e+02 -1.44519e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53960e+04 -8.91226e+04 1.07254e+06 2.96511e+02 -2.07301e+02 Constr. rmsd 2.91790e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30499999 vol min/aver 0.332! load imb.: force 11.3% pme mesh/force 1.083 Step Time 30500000 61000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34546e+03 2.40123e+04 1.80254e+04 1.89223e+02 3.47590e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58631e+04 -1.87162e+03 -2.59608e+05 6.25156e+02 -1.44943e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52569e+04 -8.96861e+04 1.07252e+06 2.95767e+02 2.01592e+02 Constr. rmsd 3.08963e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30500999 vol min/aver 0.341! load imb.: force 10.8% pme mesh/force 1.079 Step Time 30501000 61002.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64621e+03 2.44541e+04 1.80751e+04 2.09152e+02 3.40025e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56557e+04 -2.43604e+03 -2.58337e+05 6.74011e+02 -1.43658e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48463e+04 -8.88118e+04 1.07258e+06 2.93569e+02 -4.63537e+02 Constr. rmsd 3.06628e-06 DD step 30501999 vol min/aver 0.339 load imb.: force 8.3% pme mesh/force 1.087 Step Time 30502000 61004.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58965e+03 2.44808e+04 1.79671e+04 2.01940e+02 3.38197e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57296e+04 -1.91273e+03 -2.58612e+05 6.32948e+02 -1.43541e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53809e+04 -8.81601e+04 1.07244e+06 2.96430e+02 1.52791e+02 Constr. rmsd 3.06025e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30502999 vol min/aver 0.353! load imb.: force 15.9% pme mesh/force 1.053 Step Time 30503000 61006.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46183e+03 2.42875e+04 1.78771e+04 2.10947e+02 3.38989e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59145e+04 -1.51989e+03 -2.59598e+05 6.38429e+02 -1.44337e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57941e+04 -8.85433e+04 1.07240e+06 2.98642e+02 3.92153e+02 Constr. rmsd 2.98309e-06 DD step 30503999 vol min/aver 0.353 load imb.: force 10.8% pme mesh/force 1.064 Step Time 30504000 61008.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45095e+03 2.44373e+04 1.80324e+04 1.89901e+02 3.44731e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60314e+04 -2.72081e+03 -2.58503e+05 6.21386e+02 -1.44013e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53480e+04 -8.86650e+04 1.07248e+06 2.96254e+02 -2.12766e+02 Constr. rmsd 3.03507e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30504999 vol min/aver 0.369! load imb.: force 8.9% pme mesh/force 1.074 Step Time 30505000 61010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42350e+03 2.44354e+04 1.81224e+04 1.88373e+02 3.39412e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62600e+04 -9.86141e+02 -2.60574e+05 6.52195e+02 -1.44084e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54865e+04 -8.85979e+04 1.07272e+06 2.96996e+02 4.43826e+02 Constr. rmsd 3.08338e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30505999 vol min/aver 0.345! load imb.: force 14.2% pme mesh/force 1.090 Step Time 30506000 61012.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57825e+03 2.46846e+04 1.80487e+04 1.95802e+02 3.38617e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57411e+04 -2.34940e+03 -2.58569e+05 6.41927e+02 -1.43642e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57732e+04 -8.78689e+04 1.07263e+06 2.98530e+02 3.97316e+01 Constr. rmsd 3.19318e-06 DD step 30506999 vol min/aver 0.353 load imb.: force 11.6% pme mesh/force 1.089 Step Time 30507000 61014.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54132e+03 2.45396e+04 1.80232e+04 1.54993e+02 3.48669e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60666e+04 -2.23949e+03 -2.59514e+05 6.17309e+02 -1.44324e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46971e+04 -8.96264e+04 1.07277e+06 2.92770e+02 -2.55614e+02 Constr. rmsd 2.95343e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30507999 vol min/aver 0.350! load imb.: force 14.6% pme mesh/force 1.084 Step Time 30508000 61016.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48870e+03 2.44299e+04 1.80248e+04 1.70780e+02 3.40468e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58276e+04 -2.69933e+03 -2.58486e+05 6.28005e+02 -1.44211e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53905e+04 -8.88210e+04 1.07286e+06 2.96482e+02 -1.33943e+02 Constr. rmsd 3.08028e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30508999 vol min/aver 0.321! load imb.: force 8.8% pme mesh/force 1.065 Step Time 30509000 61018.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46757e+03 2.46341e+04 1.81245e+04 1.92213e+02 3.43301e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59392e+04 -2.00715e+03 -2.58865e+05 6.70267e+02 -1.43411e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53549e+04 -8.80561e+04 1.07289e+06 2.96291e+02 2.10287e+02 Constr. rmsd 2.93986e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30509999 vol min/aver 0.337! load imb.: force 12.7% pme mesh/force 1.069 Step Time 30510000 61020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52120e+03 2.46418e+04 1.80481e+04 1.63174e+02 3.53480e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59373e+04 -1.95508e+03 -2.59018e+05 6.78294e+02 -1.43448e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54765e+04 -8.79715e+04 1.07303e+06 2.96942e+02 2.89245e+02 Constr. rmsd 3.07868e-06 DD step 30510999 vol min/aver 0.361 load imb.: force 9.9% pme mesh/force 1.079 Step Time 30511000 61022.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44728e+03 2.47167e+04 1.81791e+04 2.09501e+02 3.36929e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59237e+04 -2.01439e+03 -2.59204e+05 6.55902e+02 -1.43717e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52147e+04 -8.85018e+04 1.07303e+06 2.95541e+02 1.20552e+02 Constr. rmsd 3.02360e-06 DD step 30511999 vol min/aver 0.370 load imb.: force 10.4% pme mesh/force 1.098 Step Time 30512000 61024.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50639e+03 2.43688e+04 1.81313e+04 1.53028e+02 3.36525e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59798e+04 -1.99845e+03 -2.59378e+05 6.55342e+02 -1.44217e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49403e+04 -8.92766e+04 1.07302e+06 2.94072e+02 -8.42063e+01 Constr. rmsd 2.96844e-06 DD step 30512999 vol min/aver 0.348 load imb.: force 10.9% pme mesh/force 1.096 Step Time 30513000 61026.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70055e+03 2.41845e+04 1.79558e+04 1.79157e+02 3.32776e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58265e+04 -1.91698e+03 -2.59525e+05 5.91597e+02 -1.44676e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49862e+04 -8.96901e+04 1.07311e+06 2.94318e+02 -6.75210e+01 Constr. rmsd 2.93022e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30513999 vol min/aver 0.350! load imb.: force 11.2% pme mesh/force 1.066 Step Time 30514000 61028.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35673e+03 2.42238e+04 1.83298e+04 1.60053e+02 3.43051e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57984e+04 -1.84308e+03 -2.59906e+05 6.07006e+02 -1.44842e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55598e+04 -8.92824e+04 1.07309e+06 2.97388e+02 2.25852e+02 Constr. rmsd 2.98517e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30514999 vol min/aver 0.339! load imb.: force 9.8% pme mesh/force 1.058 Step Time 30515000 61030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61823e+03 2.44223e+04 1.79945e+04 2.16384e+02 3.49952e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58880e+04 -2.57092e+03 -2.58372e+05 6.21199e+02 -1.43682e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58638e+04 -8.78186e+04 1.07307e+06 2.99015e+02 -5.20312e+01 Constr. rmsd 3.17118e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30515999 vol min/aver 0.344! load imb.: force 10.2% pme mesh/force 1.054 Step Time 30516000 61032.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58971e+03 2.41713e+04 1.80811e+04 2.10603e+02 3.42302e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58909e+04 -2.06565e+03 -2.59293e+05 6.76497e+02 -1.44315e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55334e+04 -8.87820e+04 1.07316e+06 2.97247e+02 2.18532e+02 Constr. rmsd 3.05924e-06 DD step 30516999 vol min/aver 0.347 load imb.: force 11.5% pme mesh/force 1.056 Step Time 30517000 61034.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45242e+03 2.40879e+04 1.79981e+04 2.20008e+02 3.48487e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60116e+04 -2.25475e+03 -2.59254e+05 6.07070e+02 -1.44646e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54731e+04 -8.91731e+04 1.07325e+06 2.96924e+02 -3.03319e+02 Constr. rmsd 2.97774e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30517999 vol min/aver 0.342! load imb.: force 10.9% pme mesh/force 1.056 Step Time 30518000 61036.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60589e+03 2.44448e+04 1.80785e+04 1.67409e+02 3.51960e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59624e+04 -2.75183e+03 -2.58200e+05 6.84695e+02 -1.43488e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57192e+04 -8.77691e+04 1.07333e+06 2.98241e+02 5.25527e+02 Constr. rmsd 3.14423e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30518999 vol min/aver 0.344! load imb.: force 11.8% pme mesh/force 1.073 Step Time 30519000 61038.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58137e+03 2.42533e+04 1.80735e+04 1.79691e+02 3.53280e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59480e+04 -2.58991e+03 -2.58668e+05 6.61773e+02 -1.44027e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58467e+04 -8.81807e+04 1.07319e+06 2.98924e+02 2.14874e+02 Constr. rmsd 2.99437e-06 DD step 30519999 vol min/aver 0.348 load imb.: force 14.5% pme mesh/force 1.065 Step Time 30520000 61040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69972e+03 2.45171e+04 1.79637e+04 1.86135e+02 3.41113e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57408e+04 -2.38495e+03 -2.58542e+05 6.31163e+02 -1.43777e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56523e+04 -8.81246e+04 1.07324e+06 2.97883e+02 -3.73920e+02 Constr. rmsd 3.06320e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 30520999 vol min/aver 0.362! load imb.: force 10.1% pme mesh/force 1.072 Step Time 30521000 61042.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49266e+03 2.42414e+04 1.80605e+04 1.64377e+02 3.42471e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55373e+04 -2.15963e+03 -2.58538e+05 6.04976e+02 -1.44171e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51987e+04 -8.89728e+04 1.07331e+06 2.95455e+02 -1.13371e+02 Constr. rmsd 2.97292e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30521999 vol min/aver 0.346! load imb.: force 10.3% pme mesh/force 1.118 Step Time 30522000 61044.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50928e+03 2.45107e+04 1.81719e+04 2.10318e+02 3.45001e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58775e+04 -1.88172e+03 -2.58782e+05 6.41486e+02 -1.43293e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57610e+04 -8.75315e+04 1.07335e+06 2.98465e+02 1.95694e+02 Constr. rmsd 2.93660e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30522999 vol min/aver 0.344! load imb.: force 11.1% pme mesh/force 1.123 Step Time 30523000 61046.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57783e+03 2.45356e+04 1.80157e+04 1.91376e+02 3.55126e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59085e+04 -2.13243e+03 -2.57871e+05 6.10986e+02 -1.42612e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60734e+04 -8.65385e+04 1.07326e+06 3.00137e+02 2.05243e+02 Constr. rmsd 3.03480e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30523999 vol min/aver 0.348! load imb.: force 11.9% pme mesh/force 1.052 Step Time 30524000 61048.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63451e+03 2.43184e+04 1.81303e+04 2.19631e+02 3.43652e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56779e+04 -2.76309e+03 -2.57619e+05 6.18986e+02 -1.43345e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60148e+04 -8.73306e+04 1.07327e+06 2.99823e+02 -4.80389e+02 Constr. rmsd 3.04867e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30524999 vol min/aver 0.366! load imb.: force 10.1% pme mesh/force 1.071 Step Time 30525000 61050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57328e+03 2.43897e+04 1.78819e+04 1.67389e+02 3.38209e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58266e+04 -1.63124e+03 -2.58976e+05 6.32619e+02 -1.43753e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51716e+04 -8.85818e+04 1.07350e+06 2.95310e+02 5.17995e+02 Constr. rmsd 2.95051e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30525999 vol min/aver 0.365! load imb.: force 10.3% pme mesh/force 1.085 Step Time 30526000 61052.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36719e+03 2.42410e+04 1.80838e+04 1.81375e+02 3.37850e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58917e+04 -1.84257e+03 -2.59062e+05 6.28038e+02 -1.44133e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46455e+04 -8.94876e+04 1.07351e+06 2.92494e+02 5.10170e+01 Constr. rmsd 2.97894e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30526999 vol min/aver 0.358! load imb.: force 12.9% pme mesh/force 1.081 Step Time 30527000 61054.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50528e+03 2.41969e+04 1.79772e+04 1.64730e+02 3.37204e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56968e+04 -2.07397e+03 -2.59609e+05 6.88064e+02 -1.45082e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54107e+04 -8.96710e+04 1.07369e+06 2.96590e+02 1.03292e+02 Constr. rmsd 3.00465e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30527999 vol min/aver 0.355! load imb.: force 8.8% pme mesh/force 1.080 Step Time 30528000 61056.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53864e+03 2.41479e+04 1.79726e+04 1.92330e+02 3.36985e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55425e+04 -2.23448e+03 -2.58405e+05 6.26394e+02 -1.44249e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51415e+04 -8.91075e+04 1.07367e+06 2.95149e+02 1.24135e+02 Constr. rmsd 3.01824e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30528999 vol min/aver 0.347! load imb.: force 10.9% pme mesh/force 1.103 Step Time 30529000 61058.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40058e+03 2.44202e+04 1.81196e+04 2.01425e+02 3.44396e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55934e+04 -2.43847e+03 -2.58557e+05 6.51639e+02 -1.44164e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51442e+04 -8.90202e+04 1.07352e+06 2.95164e+02 3.96093e+02 Constr. rmsd 2.96830e-06 DD step 30529999 vol min/aver 0.352 load imb.: force 10.7% pme mesh/force 1.118 Step Time 30530000 61060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53330e+03 2.43499e+04 1.80092e+04 1.95708e+02 3.42210e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56387e+04 -1.35201e+03 -2.59347e+05 6.43601e+02 -1.43907e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56753e+04 -8.82314e+04 1.07369e+06 2.98006e+02 4.07070e+02 Constr. rmsd 3.01727e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 30530999 vol min/aver 0.352! load imb.: force 8.4% pme mesh/force 1.105 Step Time 30531000 61062.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64213e+03 2.42048e+04 1.80189e+04 1.64344e+02 3.46545e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58290e+04 -2.07193e+03 -2.58635e+05 6.78948e+02 -1.43703e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57835e+04 -8.79196e+04 1.07357e+06 2.98585e+02 6.34763e+01 Constr. rmsd 3.19071e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30531999 vol min/aver 0.338! load imb.: force 8.2% pme mesh/force 1.098 Step Time 30532000 61064.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62108e+03 2.43253e+04 1.81093e+04 1.71726e+02 3.52105e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57014e+04 -2.02554e+03 -2.58772e+05 6.35125e+02 -1.43713e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59898e+04 -8.77230e+04 1.07362e+06 2.99689e+02 -2.92905e+02 Constr. rmsd 2.93860e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30532999 vol min/aver 0.344! load imb.: force 11.4% pme mesh/force 1.123 Step Time 30533000 61066.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57387e+03 2.43064e+04 1.80065e+04 1.88543e+02 3.42150e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58641e+04 -2.16754e+03 -2.58680e+05 6.33056e+02 -1.43854e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59131e+04 -8.79405e+04 1.07360e+06 2.99279e+02 -6.41236e+01 Constr. rmsd 3.03715e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30533999 vol min/aver 0.356! load imb.: force 10.4% pme mesh/force 1.099 Step Time 30534000 61068.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34836e+03 2.43135e+04 1.79191e+04 1.56042e+02 3.36937e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57981e+04 -2.05785e+03 -2.58947e+05 6.98112e+02 -1.44402e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53667e+04 -8.90357e+04 1.07353e+06 2.96355e+02 -3.64287e+02 Constr. rmsd 3.03660e-06 DD step 30534999 vol min/aver 0.349 load imb.: force 14.0% pme mesh/force 1.099 Step Time 30535000 61070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34293e+03 2.48069e+04 1.80180e+04 1.75955e+02 3.41099e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56374e+04 -1.88355e+03 -2.59286e+05 6.13050e+02 -1.44164e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47737e+04 -8.93903e+04 1.07379e+06 2.93180e+02 -9.30302e+00 Constr. rmsd 3.10630e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30535999 vol min/aver 0.362! load imb.: force 9.8% pme mesh/force 1.110 Step Time 30536000 61072.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47258e+03 2.45303e+04 1.79728e+04 1.65101e+02 3.39262e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57762e+04 -2.26156e+03 -2.58878e+05 6.49376e+02 -1.44181e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56577e+04 -8.85232e+04 1.07387e+06 2.97912e+02 -3.59773e+02 Constr. rmsd 2.91749e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30536999 vol min/aver 0.371! load imb.: force 10.9% pme mesh/force 1.121 Step Time 30537000 61074.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39054e+03 2.46206e+04 1.79894e+04 2.25771e+02 3.30971e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56883e+04 -2.16283e+03 -2.58410e+05 6.31135e+02 -1.43717e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53206e+04 -8.83964e+04 1.07398e+06 2.96108e+02 -1.27239e+02 Constr. rmsd 3.02142e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30537999 vol min/aver 0.349! load imb.: force 9.0% pme mesh/force 1.121 Step Time 30538000 61076.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58416e+03 2.42855e+04 1.80600e+04 1.92108e+02 3.36322e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59062e+04 -1.62478e+03 -2.59398e+05 6.44712e+02 -1.43987e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48874e+04 -8.90996e+04 1.07389e+06 2.93789e+02 3.64354e+01 Constr. rmsd 2.98483e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30538999 vol min/aver 0.351! load imb.: force 10.7% pme mesh/force 1.092 Step Time 30539000 61078.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39240e+03 2.45134e+04 1.80079e+04 2.23379e+02 3.41008e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57901e+04 -2.51243e+03 -2.58232e+05 6.42818e+02 -1.43765e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55842e+04 -8.81806e+04 1.07385e+06 2.97519e+02 -6.64763e+01 Constr. rmsd 2.96275e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30539999 vol min/aver 0.348! load imb.: force 8.6% pme mesh/force 1.087 Step Time 30540000 61080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64877e+03 2.48356e+04 1.81723e+04 1.81221e+02 3.44043e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58079e+04 -2.31836e+03 -2.57834e+05 6.37439e+02 -1.42428e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64686e+04 -8.59598e+04 1.07393e+06 3.02253e+02 -2.36912e+02 Constr. rmsd 3.05128e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30540999 vol min/aver 0.357! load imb.: force 10.1% pme mesh/force 1.152 Step Time 30541000 61082.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46959e+03 2.44149e+04 1.80859e+04 1.98140e+02 3.36199e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57054e+04 -1.92322e+03 -2.58806e+05 6.69582e+02 -1.43824e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56350e+04 -8.81886e+04 1.07404e+06 2.97790e+02 8.90204e+00 Constr. rmsd 3.07198e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30541999 vol min/aver 0.357! load imb.: force 13.6% pme mesh/force 1.081 Step Time 30542000 61084.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46090e+03 2.46278e+04 1.79592e+04 1.75680e+02 3.40723e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58326e+04 -2.54692e+03 -2.58500e+05 6.53787e+02 -1.43930e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51458e+04 -8.87838e+04 1.07416e+06 2.95172e+02 -3.30941e+02 Constr. rmsd 2.92610e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30542999 vol min/aver 0.348! load imb.: force 9.3% pme mesh/force 1.072 Step Time 30543000 61086.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46251e+03 2.43800e+04 1.81014e+04 2.33291e+02 3.45434e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55834e+04 -2.58104e+03 -2.57952e+05 6.43300e+02 -1.43675e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55073e+04 -8.81680e+04 1.07415e+06 2.97107e+02 3.30979e+01 Constr. rmsd 3.12443e-06 DD step 30543999 vol min/aver 0.316 load imb.: force 9.7% pme mesh/force 1.056 Step Time 30544000 61088.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49423e+03 2.42956e+04 1.81269e+04 1.67945e+02 3.52585e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59370e+04 -2.56485e+03 -2.58503e+05 6.80259e+02 -1.43840e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51593e+04 -8.86804e+04 1.07426e+06 2.95244e+02 1.54407e+02 Constr. rmsd 2.83645e-06 DD step 30544999 vol min/aver 0.315 load imb.: force 8.5% pme mesh/force 1.108 Step Time 30545000 61090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53288e+03 2.39062e+04 1.81181e+04 1.74312e+02 3.46179e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57661e+04 -1.98707e+03 -2.59442e+05 6.53324e+02 -1.44817e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51381e+04 -8.96787e+04 1.07433e+06 2.95131e+02 1.70683e+02 Constr. rmsd 3.06552e-06 DD step 30545999 vol min/aver 0.313 load imb.: force 8.7% pme mesh/force 1.058 Step Time 30546000 61092.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25917e+03 2.39320e+04 1.80902e+04 1.88366e+02 3.40462e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57947e+04 -2.11769e+03 -2.58994e+05 6.22907e+02 -1.44819e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49598e+04 -8.98595e+04 1.07424e+06 2.94176e+02 1.87294e+02 Constr. rmsd 2.97930e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30546999 vol min/aver 0.330! load imb.: force 11.3% pme mesh/force 1.062 Step Time 30547000 61094.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48519e+03 2.39405e+04 1.79811e+04 1.94775e+02 3.38137e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60098e+04 -2.39717e+03 -2.57994e+05 6.12935e+02 -1.43785e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56039e+04 -8.81814e+04 1.07428e+06 2.97624e+02 -2.37443e+02 Constr. rmsd 3.06911e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30547999 vol min/aver 0.346! load imb.: force 8.7% pme mesh/force 1.099 Step Time 30548000 61096.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59660e+03 2.42040e+04 1.79810e+04 1.80142e+02 3.46830e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59152e+04 -1.12011e+03 -2.59504e+05 6.32420e+02 -1.43646e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57980e+04 -8.78481e+04 1.07440e+06 2.98663e+02 4.51645e+02 Constr. rmsd 3.04324e-06 DD step 30548999 vol min/aver 0.334 load imb.: force 13.6% pme mesh/force 1.076 Step Time 30549000 61098.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42826e+03 2.40648e+04 1.81590e+04 1.56804e+02 3.46934e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60649e+04 -2.06060e+03 -2.59282e+05 6.50483e+02 -1.44349e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52007e+04 -8.91485e+04 1.07450e+06 2.95466e+02 5.29742e+01 Constr. rmsd 3.04165e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 30549999 vol min/aver 0.335! load imb.: force 9.4% pme mesh/force 1.082 Step Time 30550000 61100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47172e+03 2.45259e+04 1.80638e+04 1.75402e+02 3.45963e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56306e+04 -1.86632e+03 -2.59472e+05 6.32844e+02 -1.44379e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51018e+04 -8.92770e+04 1.07455e+06 2.94936e+02 1.30463e+02 Constr. rmsd 2.98728e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30550999 vol min/aver 0.330! load imb.: force 8.5% pme mesh/force 1.085 Step Time 30551000 61102.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59949e+03 2.40705e+04 1.82683e+04 2.00820e+02 3.42875e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57413e+04 -2.25780e+03 -2.58904e+05 6.20106e+02 -1.44232e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53467e+04 -8.88858e+04 1.07450e+06 2.96247e+02 -2.12530e+02 Constr. rmsd 2.95585e-06 DD step 30551999 vol min/aver 0.315 load imb.: force 9.5% pme mesh/force 1.099 Step Time 30552000 61104.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47549e+03 2.39751e+04 1.80222e+04 2.27380e+02 3.47072e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58227e+04 -2.39668e+03 -2.58852e+05 6.70723e+02 -1.44585e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55432e+04 -8.90415e+04 1.07449e+06 2.97299e+02 2.67394e+02 Constr. rmsd 3.03222e-06 DD step 30552999 vol min/aver 0.309 load imb.: force 11.2% pme mesh/force 1.076 Step Time 30553000 61106.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55379e+03 2.41423e+04 1.80940e+04 2.06074e+02 3.42454e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57556e+04 -1.83400e+03 -2.59443e+05 6.53285e+02 -1.44447e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54378e+04 -8.90095e+04 1.07459e+06 2.96735e+02 -2.11046e+02 Constr. rmsd 3.01598e-06 DD step 30553999 vol min/aver 0.304 load imb.: force 9.3% pme mesh/force 1.092 Step Time 30554000 61108.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48112e+03 2.43320e+04 1.81995e+04 1.30140e+02 3.39376e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59129e+04 -1.76730e+03 -2.59456e+05 6.48625e+02 -1.44125e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49269e+04 -8.91984e+04 1.07454e+06 2.94000e+02 6.57980e+00 Constr. rmsd 3.12954e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30554999 vol min/aver 0.309! load imb.: force 10.1% pme mesh/force 1.072 Step Time 30555000 61110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44285e+03 2.45092e+04 1.82976e+04 1.94172e+02 3.38861e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57336e+04 -2.18803e+03 -2.58536e+05 6.50176e+02 -1.43508e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49903e+04 -8.85180e+04 1.07456e+06 2.94340e+02 5.66784e+00 Constr. rmsd 2.91169e-06 DD step 30555999 vol min/aver 0.333 load imb.: force 9.3% pme mesh/force 1.080 Step Time 30556000 61112.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51655e+03 2.44557e+04 1.81351e+04 1.80889e+02 3.46109e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57695e+04 -2.40172e+03 -2.58450e+05 6.56343e+02 -1.43677e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52287e+04 -8.84483e+04 1.07457e+06 2.95616e+02 4.16525e+01 Constr. rmsd 3.05693e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30556999 vol min/aver 0.322! load imb.: force 13.2% pme mesh/force 1.115 Step Time 30557000 61114.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54467e+03 2.46115e+04 1.82046e+04 2.15276e+02 3.33449e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54768e+04 -2.25594e+03 -2.58335e+05 6.46989e+02 -1.43556e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59385e+04 -8.76177e+04 1.07474e+06 2.99415e+02 -2.20507e+01 Constr. rmsd 2.97451e-06 DD step 30557999 vol min/aver 0.330 load imb.: force 6.9% pme mesh/force 1.083 Step Time 30558000 61116.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51987e+03 2.45354e+04 1.81619e+04 1.83517e+02 3.55586e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56386e+04 -2.41763e+03 -2.58286e+05 6.55729e+02 -1.43453e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57069e+04 -8.77460e+04 1.07484e+06 2.98176e+02 2.30864e+02 Constr. rmsd 2.88161e-06 DD step 30558999 vol min/aver 0.339 load imb.: force 11.2% pme mesh/force 1.073 Step Time 30559000 61118.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56685e+03 2.41761e+04 1.81665e+04 1.66984e+02 3.44823e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55606e+04 -2.29748e+03 -2.58964e+05 6.31719e+02 -1.44544e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56030e+04 -8.89412e+04 1.07496e+06 2.97619e+02 2.80708e+02 Constr. rmsd 2.93001e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30559999 vol min/aver 0.356! load imb.: force 9.6% pme mesh/force 1.082 Step Time 30560000 61120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45393e+03 2.40990e+04 1.82692e+04 2.26646e+02 3.53305e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57741e+04 -2.21378e+03 -2.59158e+05 6.43667e+02 -1.44372e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45012e+04 -8.98706e+04 1.07497e+06 2.91721e+02 3.52241e+01 Constr. rmsd 2.89660e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30560999 vol min/aver 0.345! load imb.: force 9.3% pme mesh/force 1.108 Step Time 30561000 61122.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22522e+03 2.41849e+04 1.85113e+04 2.06314e+02 3.38708e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55745e+04 -2.27409e+03 -2.59006e+05 6.33079e+02 -1.44558e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50772e+04 -8.94803e+04 1.07497e+06 2.94805e+02 1.03427e+02 Constr. rmsd 3.07571e-06 DD step 30561999 vol min/aver 0.345 load imb.: force 9.7% pme mesh/force 1.087 Step Time 30562000 61124.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71202e+03 2.41175e+04 1.82605e+04 2.27462e+02 3.49012e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56568e+04 -2.04311e+03 -2.58420e+05 6.65054e+02 -1.43333e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53026e+04 -8.80309e+04 1.07505e+06 2.96011e+02 -1.77324e+02 Constr. rmsd 2.90784e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30562999 vol min/aver 0.371! load imb.: force 11.9% pme mesh/force 1.054 Step Time 30563000 61126.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50240e+03 2.40167e+04 1.80556e+04 1.97574e+02 3.44771e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58278e+04 -2.17951e+03 -2.58597e+05 6.29199e+02 -1.44100e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45294e+04 -8.95702e+04 1.07504e+06 2.91872e+02 4.84689e+01 Constr. rmsd 2.97416e-06 DD step 30563999 vol min/aver 0.355 load imb.: force 13.7% pme mesh/force 1.037 Step Time 30564000 61128.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57513e+03 2.45167e+04 1.81332e+04 1.75951e+02 3.53499e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56659e+04 -2.33721e+03 -2.58134e+05 6.42692e+02 -1.43227e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56890e+04 -8.75381e+04 1.07511e+06 2.98079e+02 3.98963e+02 Constr. rmsd 3.08124e-06 DD step 30564999 vol min/aver 0.366 load imb.: force 9.9% pme mesh/force 1.081 Step Time 30565000 61130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59502e+03 2.45281e+04 1.80261e+04 1.96944e+02 3.36689e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57102e+04 -2.46474e+03 -2.57777e+05 6.47599e+02 -1.43171e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57996e+04 -8.73711e+04 1.07512e+06 2.98671e+02 1.65619e+02 Constr. rmsd 3.04160e-06 DD step 30565999 vol min/aver 0.341 load imb.: force 9.7% pme mesh/force 1.095 Step Time 30566000 61132.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68841e+03 2.46084e+04 1.81395e+04 2.22094e+02 3.41634e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55899e+04 -2.15952e+03 -2.58621e+05 6.53635e+02 -1.43462e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53542e+04 -8.81076e+04 1.07527e+06 2.96288e+02 3.66965e+02 Constr. rmsd 3.13096e-06 DD step 30566999 vol min/aver 0.338 load imb.: force 11.4% pme mesh/force 1.085 Step Time 30567000 61134.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38712e+03 2.45236e+04 1.79128e+04 1.80539e+02 3.35999e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56640e+04 -2.92156e+03 -2.58112e+05 6.85498e+02 -1.44320e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50463e+04 -8.92738e+04 1.07539e+06 2.94640e+02 -1.53410e+01 Constr. rmsd 3.02440e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30567999 vol min/aver 0.350! load imb.: force 10.1% pme mesh/force 1.071 Step Time 30568000 61136.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48336e+03 2.43753e+04 1.80446e+04 1.84360e+02 3.40832e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59984e+04 -2.63399e+03 -2.59125e+05 6.49244e+02 -1.44615e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53920e+04 -8.92231e+04 1.07547e+06 2.96490e+02 2.64058e+02 Constr. rmsd 3.11590e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30568999 vol min/aver 0.358! load imb.: force 10.3% pme mesh/force 1.076 Step Time 30569000 61138.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51005e+03 2.43841e+04 1.81250e+04 1.49531e+02 3.40620e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57336e+04 -2.38487e+03 -2.58546e+05 6.38550e+02 -1.43984e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48910e+04 -8.90932e+04 1.07525e+06 2.93808e+02 -4.78116e+02 Constr. rmsd 3.01518e-06 DD step 30569999 vol min/aver 0.360 load imb.: force 11.2% pme mesh/force 1.115 Step Time 30570000 61140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46766e+03 2.45660e+04 1.80236e+04 2.26669e+02 3.40413e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56548e+04 -2.30541e+03 -2.58222e+05 6.32698e+02 -1.43552e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55798e+04 -8.79717e+04 1.07531e+06 2.97495e+02 -1.20255e+02 Constr. rmsd 3.01260e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30570999 vol min/aver 0.347! load imb.: force 10.3% pme mesh/force 1.095 Step Time 30571000 61142.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59733e+03 2.48431e+04 1.80019e+04 2.17160e+02 3.35763e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56443e+04 -1.50190e+03 -2.58900e+05 6.60117e+02 -1.43080e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63640e+04 -8.67164e+04 1.07528e+06 3.01693e+02 -2.77587e+02 Constr. rmsd 3.07019e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30571999 vol min/aver 0.352! load imb.: force 9.8% pme mesh/force 1.087 Step Time 30572000 61144.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53520e+03 2.43810e+04 1.81660e+04 1.72809e+02 3.46037e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57113e+04 -2.68997e+03 -2.58027e+05 6.53783e+02 -1.43637e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57782e+04 -8.78583e+04 1.07517e+06 2.98557e+02 -1.78098e+02 Constr. rmsd 3.18337e-06 DD step 30572999 vol min/aver 0.346 load imb.: force 10.1% pme mesh/force 1.075 Step Time 30573000 61146.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50197e+03 2.43046e+04 1.80525e+04 2.12202e+02 3.42481e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56683e+04 -2.41218e+03 -2.58251e+05 6.43282e+02 -1.43855e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59345e+04 -8.79206e+04 1.07521e+06 2.99394e+02 -2.35283e+02 Constr. rmsd 2.95263e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 30573999 vol min/aver 0.383! load imb.: force 17.2% pme mesh/force 1.091 Step Time 30574000 61148.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59926e+03 2.46197e+04 1.80985e+04 1.69433e+02 3.38415e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56661e+04 -2.11615e+03 -2.58137e+05 7.37389e+02 -1.42979e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52449e+04 -8.77338e+04 1.07529e+06 2.95703e+02 -4.91054e+02 Constr. rmsd 3.05318e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30574999 vol min/aver 0.380! load imb.: force 9.5% pme mesh/force 1.059 Step Time 30575000 61150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47412e+03 2.44562e+04 1.80925e+04 1.89957e+02 3.37784e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53891e+04 -1.79680e+03 -2.58975e+05 6.54558e+02 -1.44138e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55192e+04 -8.86188e+04 1.07530e+06 2.97171e+02 -3.14588e+02 Constr. rmsd 3.01054e-06 DD step 30575999 vol min/aver 0.358 load imb.: force 9.4% pme mesh/force 1.090 Step Time 30576000 61152.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35966e+03 2.39569e+04 1.79259e+04 1.76364e+02 3.52166e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57934e+04 -2.89229e+03 -2.58914e+05 6.92507e+02 -1.45380e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55196e+04 -8.98609e+04 1.07539e+06 2.97173e+02 -1.62891e+02 Constr. rmsd 3.16129e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30576999 vol min/aver 0.358! load imb.: force 9.7% pme mesh/force 1.087 Step Time 30577000 61154.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50787e+03 2.40012e+04 1.79048e+04 2.23794e+02 3.36079e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54545e+04 -2.35769e+03 -2.58492e+05 6.50902e+02 -1.44746e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48197e+04 -8.99261e+04 1.07544e+06 2.93427e+02 -1.41025e+02 Constr. rmsd 3.06709e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30577999 vol min/aver 0.362! load imb.: force 8.2% pme mesh/force 1.056 Step Time 30578000 61156.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53115e+03 2.40669e+04 1.80186e+04 1.58112e+02 3.36510e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56897e+04 -1.75036e+03 -2.59542e+05 6.29803e+02 -1.44834e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53915e+04 -8.94420e+04 1.07555e+06 2.96487e+02 1.09701e+02 Constr. rmsd 3.16290e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30578999 vol min/aver 0.351! load imb.: force 11.5% pme mesh/force 1.087 Step Time 30579000 61158.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50194e+03 2.42521e+04 1.80643e+04 1.91392e+02 3.45939e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57060e+04 -1.52011e+03 -2.59742e+05 6.50595e+02 -1.44437e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43649e+04 -9.00720e+04 1.07547e+06 2.90992e+02 2.99403e+02 Constr. rmsd 3.01866e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30579999 vol min/aver 0.352! load imb.: force 10.1% pme mesh/force 1.116 Step Time 30580000 61160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37225e+03 2.42736e+04 1.80496e+04 2.21823e+02 3.40274e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55849e+04 -1.86546e+03 -2.59311e+05 6.54917e+02 -1.44616e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57344e+04 -8.88820e+04 1.07554e+06 2.98323e+02 -2.17269e+01 Constr. rmsd 2.97927e-06 DD step 30580999 vol min/aver 0.339 load imb.: force 8.4% pme mesh/force 1.102 Step Time 30581000 61162.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55194e+03 2.38095e+04 1.81250e+04 1.74803e+02 3.44017e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57394e+04 -1.79668e+03 -2.59520e+05 6.45424e+02 -1.44830e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49153e+04 -8.99149e+04 1.07564e+06 2.93938e+02 1.90378e+02 Constr. rmsd 2.89693e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30581999 vol min/aver 0.358! load imb.: force 8.7% pme mesh/force 1.077 Step Time 30582000 61164.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59454e+03 2.42736e+04 1.80474e+04 1.76678e+02 3.45659e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57238e+04 -2.30977e+03 -2.58928e+05 6.62648e+02 -1.44302e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53874e+04 -8.89150e+04 1.07573e+06 2.96465e+02 -4.62145e+01 Constr. rmsd 3.10039e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30582999 vol min/aver 0.368! load imb.: force 8.5% pme mesh/force 1.062 Step Time 30583000 61166.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55204e+03 2.39969e+04 1.80720e+04 1.48243e+02 3.44221e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58739e+04 -2.38982e+03 -2.58823e+05 6.35265e+02 -1.44492e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54285e+04 -8.90635e+04 1.07574e+06 2.96685e+02 -7.52655e+01 Constr. rmsd 3.13897e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30583999 vol min/aver 0.358! load imb.: force 10.6% pme mesh/force 1.106 Step Time 30584000 61168.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41296e+03 2.44355e+04 1.79661e+04 2.17103e+02 3.21845e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54601e+04 -2.03297e+03 -2.58448e+05 6.56916e+02 -1.44113e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50623e+04 -8.90510e+04 1.07562e+06 2.94725e+02 -1.59929e+02 Constr. rmsd 2.92747e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30584999 vol min/aver 0.352! load imb.: force 8.2% pme mesh/force 1.067 Step Time 30585000 61170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56616e+03 2.42993e+04 1.79718e+04 1.61799e+02 3.53444e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55958e+04 -1.74542e+03 -2.58773e+05 6.42942e+02 -1.43746e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49713e+04 -8.87750e+04 1.07574e+06 2.94238e+02 -6.14739e+02 Constr. rmsd 2.90803e-06 DD step 30585999 vol min/aver 0.358 load imb.: force 11.2% pme mesh/force 1.084 Step Time 30586000 61172.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50860e+03 2.45698e+04 1.78798e+04 1.66356e+02 3.33214e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55529e+04 -2.00148e+03 -2.59254e+05 6.85929e+02 -1.44560e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49697e+04 -8.95900e+04 1.07579e+06 2.94229e+02 -2.73296e+02 Constr. rmsd 2.99476e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30586999 vol min/aver 0.356! load imb.: force 8.2% pme mesh/force 1.079 Step Time 30587000 61174.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44314e+03 2.42152e+04 1.81183e+04 1.81716e+02 3.47038e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57762e+04 -1.92112e+03 -2.58561e+05 6.26607e+02 -1.43650e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48675e+04 -8.87828e+04 1.07571e+06 2.93682e+02 -1.36410e+02 Constr. rmsd 2.98908e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 30587999 vol min/aver 0.373! load imb.: force 12.2% pme mesh/force 1.095 Step Time 30588000 61176.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48806e+03 2.41910e+04 1.79207e+04 1.80716e+02 3.42731e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58658e+04 -2.14262e+03 -2.58696e+05 6.62967e+02 -1.44102e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48595e+04 -8.92428e+04 1.07568e+06 2.93639e+02 -2.18126e+02 Constr. rmsd 3.03614e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 30588999 vol min/aver 0.379! load imb.: force 9.0% pme mesh/force 1.099 Step Time 30589000 61178.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28449e+03 2.42990e+04 1.79173e+04 1.69517e+02 3.45196e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56124e+04 -1.67327e+03 -2.59338e+05 6.56603e+02 -1.44620e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43993e+04 -9.02204e+04 1.07569e+06 2.91177e+02 9.77326e+01 Constr. rmsd 3.01394e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30589999 vol min/aver 0.372! load imb.: force 12.7% pme mesh/force 1.052 Step Time 30590000 61180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44875e+03 2.44631e+04 1.78541e+04 2.06228e+02 3.40628e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58349e+04 -2.54191e+03 -2.58472e+05 6.31811e+02 -1.44168e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48167e+04 -8.93515e+04 1.07585e+06 2.93411e+02 -2.47645e+02 Constr. rmsd 2.98862e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30590999 vol min/aver 0.360! load imb.: force 9.8% pme mesh/force 1.038 Step Time 30591000 61182.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45437e+03 2.42386e+04 1.79413e+04 2.05546e+02 3.42475e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59136e+04 -2.21016e+03 -2.58876e+05 6.34115e+02 -1.44274e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53754e+04 -8.88984e+04 1.07589e+06 2.96401e+02 7.85570e+01 Constr. rmsd 3.02037e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30591999 vol min/aver 0.367! load imb.: force 11.0% pme mesh/force 1.094 Step Time 30592000 61184.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50637e+03 2.46661e+04 1.79593e+04 1.83789e+02 3.36101e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57943e+04 -2.65463e+03 -2.57644e+05 6.55653e+02 -1.43172e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54782e+04 -8.76938e+04 1.07604e+06 2.96951e+02 -2.15288e+02 Constr. rmsd 3.12929e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30592999 vol min/aver 0.374! load imb.: force 9.6% pme mesh/force 1.104 Step Time 30593000 61186.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66647e+03 2.43320e+04 1.78223e+04 1.81413e+02 3.32678e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58728e+04 -1.82547e+03 -2.59333e+05 6.12117e+02 -1.44344e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49498e+04 -8.93945e+04 1.07594e+06 2.94123e+02 -2.65471e+02 Constr. rmsd 3.01635e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30593999 vol min/aver 0.371! load imb.: force 10.6% pme mesh/force 1.038 Step Time 30594000 61188.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64544e+03 2.42012e+04 1.78742e+04 1.79058e+02 3.48264e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58063e+04 -1.62077e+03 -2.59859e+05 6.08192e+02 -1.44683e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53086e+04 -8.93746e+04 1.07593e+06 2.96043e+02 -1.80090e+02 Constr. rmsd 2.92805e-06 DD step 30594999 vol min/aver 0.355 load imb.: force 11.7% pme mesh/force 1.098 Step Time 30595000 61190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46900e+03 2.45274e+04 1.78772e+04 1.79152e+02 3.42697e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57608e+04 -2.09538e+03 -2.58751e+05 6.40754e+02 -1.43965e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56054e+04 -8.83599e+04 1.07602e+06 2.97632e+02 -1.93824e+02 Constr. rmsd 3.07987e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30595999 vol min/aver 0.352! load imb.: force 21.4% pme mesh/force 1.076 Step Time 30596000 61192.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50627e+03 2.41706e+04 1.79085e+04 1.63164e+02 3.53350e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58724e+04 -2.04588e+03 -2.58847e+05 6.33532e+02 -1.44105e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53726e+04 -8.87324e+04 1.07611e+06 2.96386e+02 -1.11173e+02 Constr. rmsd 2.92947e-06 DD step 30596999 vol min/aver 0.352 load imb.: force 10.0% pme mesh/force 1.084 Step Time 30597000 61194.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26906e+03 2.41693e+04 1.80085e+04 1.72665e+02 3.48565e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59414e+04 -1.91827e+03 -2.58891e+05 7.20539e+02 -1.44042e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54032e+04 -8.86386e+04 1.07624e+06 2.96550e+02 3.49963e+02 Constr. rmsd 2.95029e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 30597999 vol min/aver 0.350! load imb.: force 9.6% pme mesh/force 1.047 Step Time 30598000 61196.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52185e+03 2.42924e+04 1.78007e+04 2.27025e+02 3.38580e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58971e+04 -2.48521e+03 -2.57844e+05 6.34475e+02 -1.43570e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51486e+04 -8.84209e+04 1.07613e+06 2.95187e+02 -7.65598e+02 Constr. rmsd 3.04765e-06 DD step 30598999 vol min/aver 0.339 load imb.: force 9.9% pme mesh/force 1.100 Step Time 30599000 61198.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42741e+03 2.42598e+04 1.78784e+04 1.81311e+02 3.29881e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58075e+04 -1.93149e+03 -2.59265e+05 6.62062e+02 -1.44681e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52636e+04 -8.94173e+04 1.07615e+06 2.95803e+02 -8.89568e+01 Constr. rmsd 3.01765e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30599999 vol min/aver 0.326! load imb.: force 10.8% pme mesh/force 1.086 Step Time 30600000 61200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53179e+03 2.41489e+04 1.79849e+04 1.98839e+02 3.42547e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57398e+04 -2.13966e+03 -2.59008e+05 6.35169e+02 -1.44483e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49404e+04 -8.95426e+04 1.07636e+06 2.94073e+02 -7.53957e+01 Constr. rmsd 2.93037e-06 DD step 30600999 vol min/aver 0.317 load imb.: force 10.8% pme mesh/force 1.069 Step Time 30601000 61202.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45029e+03 2.43437e+04 1.79546e+04 2.04397e+02 3.38191e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58849e+04 -2.57510e+03 -2.58735e+05 6.01303e+02 -1.44489e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55096e+04 -8.89789e+04 1.07634e+06 2.97120e+02 -4.48878e+01 Constr. rmsd 3.10003e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30601999 vol min/aver 0.320! load imb.: force 12.3% pme mesh/force 1.038 Step Time 30602000 61204.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50087e+03 2.43094e+04 1.79560e+04 2.04133e+02 3.43890e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55786e+04 -1.47006e+03 -2.59553e+05 6.20943e+02 -1.44414e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48351e+04 -8.95790e+04 1.07643e+06 2.93509e+02 1.97858e+02 Constr. rmsd 2.95679e-06 DD step 30602999 vol min/aver 0.320 load imb.: force 10.0% pme mesh/force 1.056 Step Time 30603000 61206.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59066e+03 2.43036e+04 1.78702e+04 1.81274e+02 3.43978e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56374e+04 -2.36477e+03 -2.58662e+05 6.54016e+02 -1.44349e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61755e+04 -8.81738e+04 1.07654e+06 3.00684e+02 1.43641e+02 Constr. rmsd 3.00843e-06 DD step 30603999 vol min/aver 0.300 load imb.: force 11.2% pme mesh/force 1.054 Step Time 30604000 61208.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41498e+03 2.41080e+04 1.80836e+04 2.13014e+02 3.54507e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58257e+04 -2.79156e+03 -2.58112e+05 6.35158e+02 -1.44078e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57148e+04 -8.83632e+04 1.07658e+06 2.98217e+02 8.40151e+01 Constr. rmsd 3.04672e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 30604999 vol min/aver 0.311! load imb.: force 12.1% pme mesh/force 1.094 Step Time 30605000 61210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64763e+03 2.41108e+04 1.80541e+04 1.49440e+02 3.45017e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55425e+04 -2.35474e+03 -2.58632e+05 6.14387e+02 -1.44418e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60201e+04 -8.83979e+04 1.07663e+06 2.99852e+02 1.75067e+02 Constr. rmsd 3.00698e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30605999 vol min/aver 0.295! load imb.: force 10.1% pme mesh/force 1.074 Step Time 30606000 61212.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39457e+03 2.42423e+04 1.80829e+04 1.95682e+02 3.55428e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55215e+04 -2.40756e+03 -2.58592e+05 6.24892e+02 -1.44383e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51401e+04 -8.92433e+04 1.07650e+06 2.95141e+02 3.30307e+01 Constr. rmsd 3.01299e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30606999 vol min/aver 0.313! load imb.: force 10.8% pme mesh/force 1.130 Step Time 30607000 61214.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52978e+03 2.42964e+04 1.80873e+04 1.78002e+02 3.51465e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56425e+04 -1.85504e+03 -2.58855e+05 6.38475e+02 -1.43823e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52575e+04 -8.85653e+04 1.07650e+06 2.95770e+02 3.77020e+02 Constr. rmsd 2.94467e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30607999 vol min/aver 0.352! load imb.: force 9.5% pme mesh/force 1.070 Step Time 30608000 61216.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42850e+03 2.42690e+04 1.79884e+04 1.97424e+02 3.43643e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56664e+04 -2.24974e+03 -2.58669e+05 6.34374e+02 -1.44298e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51493e+04 -8.91486e+04 1.07652e+06 2.95191e+02 6.14331e+01 Constr. rmsd 2.99448e-06 DD step 30608999 vol min/aver 0.360 load imb.: force 10.6% pme mesh/force 1.063 Step Time 30609000 61218.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62693e+03 2.46636e+04 1.80027e+04 1.41421e+02 3.47515e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56216e+04 -2.20206e+03 -2.58557e+05 6.12243e+02 -1.43615e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50647e+04 -8.85508e+04 1.07671e+06 2.94738e+02 -1.02013e+02 Constr. rmsd 2.91118e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30609999 vol min/aver 0.347! load imb.: force 9.2% pme mesh/force 1.112 Step Time 30610000 61220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62976e+03 2.40813e+04 1.79658e+04 1.88011e+02 3.37613e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58232e+04 -2.56932e+03 -2.59213e+05 6.15410e+02 -1.45103e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49869e+04 -9.01160e+04 1.07666e+06 2.94322e+02 -6.50913e+02 Constr. rmsd 2.94241e-06 DD step 30610999 vol min/aver 0.346 load imb.: force 9.2% pme mesh/force 1.123 Step Time 30611000 61222.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61849e+03 2.40849e+04 1.78887e+04 1.66199e+02 3.35834e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58103e+04 -2.37088e+03 -2.58861e+05 6.63759e+02 -1.44641e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48804e+04 -8.97607e+04 1.07671e+06 2.93751e+02 -3.21113e+02 Constr. rmsd 3.06528e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30611999 vol min/aver 0.340! load imb.: force 9.9% pme mesh/force 1.070 Step Time 30612000 61224.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47367e+03 2.44994e+04 1.79033e+04 2.08961e+02 3.46285e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58860e+04 -1.91125e+03 -2.59187e+05 6.24269e+02 -1.44040e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45070e+04 -8.95327e+04 1.07673e+06 2.91753e+02 4.80200e+02 Constr. rmsd 2.88262e-06 DD step 30612999 vol min/aver 0.356 load imb.: force 7.2% pme mesh/force 1.100 Step Time 30613000 61226.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62259e+03 2.39791e+04 1.79169e+04 2.42548e+02 3.48671e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58209e+04 -2.38202e+03 -2.59103e+05 6.11255e+02 -1.44805e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54646e+04 -8.93403e+04 1.07678e+06 2.96878e+02 5.09315e+00 Constr. rmsd 3.10747e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30613999 vol min/aver 0.345! load imb.: force 10.0% pme mesh/force 1.120 Step Time 30614000 61228.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63079e+03 2.40057e+04 1.79564e+04 1.94631e+02 3.44791e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59019e+04 -1.53365e+03 -2.60088e+05 6.45842e+02 -1.44838e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50964e+04 -8.97418e+04 1.07688e+06 2.94908e+02 -6.75777e+01 Constr. rmsd 2.92997e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30614999 vol min/aver 0.338! load imb.: force 9.2% pme mesh/force 1.116 Step Time 30615000 61230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53349e+03 2.39861e+04 1.79642e+04 2.02928e+02 3.51166e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59499e+04 -1.93653e+03 -2.59656e+05 6.21179e+02 -1.44823e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47472e+04 -9.00757e+04 1.07686e+06 2.93038e+02 2.14145e+02 Constr. rmsd 2.85815e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30615999 vol min/aver 0.346! load imb.: force 9.6% pme mesh/force 1.141 Step Time 30616000 61232.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50011e+03 2.42444e+04 1.80211e+04 1.89927e+02 3.34894e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58106e+04 -2.15354e+03 -2.58841e+05 6.80855e+02 -1.44198e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61292e+04 -8.80690e+04 1.07702e+06 3.00436e+02 -1.24151e+01 Constr. rmsd 2.90119e-06 DD step 30616999 vol min/aver 0.347 load imb.: force 10.2% pme mesh/force 1.090 Step Time 30617000 61234.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66772e+03 2.47875e+04 1.80072e+04 1.73898e+02 3.40453e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56654e+04 -2.59279e+03 -2.57723e+05 6.32634e+02 -1.42977e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55396e+04 -8.74376e+04 1.07710e+06 2.97280e+02 -3.56353e+02 Constr. rmsd 2.84158e-06 DD step 30617999 vol min/aver 0.357 load imb.: force 9.8% pme mesh/force 1.108 Step Time 30618000 61236.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66277e+03 2.43531e+04 1.80442e+04 1.58101e+02 3.43853e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56130e+04 -2.35454e+03 -2.58280e+05 5.68252e+02 -1.43796e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55339e+04 -8.82624e+04 1.07707e+06 2.97249e+02 -2.72336e+02 Constr. rmsd 2.99587e-06 DD step 30618999 vol min/aver 0.364 load imb.: force 8.6% pme mesh/force 1.080 Step Time 30619000 61238.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50051e+03 2.42172e+04 1.80623e+04 1.78850e+02 3.40663e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56612e+04 -2.43639e+03 -2.59141e+05 5.87757e+02 -1.44963e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53293e+04 -8.96340e+04 1.07711e+06 2.96154e+02 -3.36316e+02 Constr. rmsd 3.24233e-06 DD step 30619999 vol min/aver 0.358 load imb.: force 11.6% pme mesh/force 1.108 Step Time 30620000 61240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56891e+03 2.44317e+04 1.79948e+04 1.90693e+02 3.42614e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58358e+04 -2.41051e+03 -2.58600e+05 6.45180e+02 -1.43917e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53621e+04 -8.85549e+04 1.07711e+06 2.96330e+02 4.74128e+02 Constr. rmsd 3.01734e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30620999 vol min/aver 0.354! load imb.: force 8.4% pme mesh/force 1.090 Step Time 30621000 61242.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49129e+03 2.44045e+04 1.79472e+04 1.56985e+02 3.41497e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56029e+04 -2.57296e+03 -2.58577e+05 6.66552e+02 -1.44465e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54516e+04 -8.90136e+04 1.07707e+06 2.96809e+02 -1.31778e+02 Constr. rmsd 2.94009e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30621999 vol min/aver 0.348! load imb.: force 10.1% pme mesh/force 1.077 Step Time 30622000 61244.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57957e+03 2.44666e+04 1.78453e+04 1.56504e+02 3.43331e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56358e+04 -2.26903e+03 -2.58907e+05 6.29154e+02 -1.44430e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49477e+04 -8.94823e+04 1.07714e+06 2.94111e+02 -8.95105e+01 Constr. rmsd 3.10092e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30622999 vol min/aver 0.345! load imb.: force 10.0% pme mesh/force 1.111 Step Time 30623000 61246.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54958e+03 2.47209e+04 1.80981e+04 1.80270e+02 3.44075e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54865e+04 -2.53382e+03 -2.58261e+05 6.20670e+02 -1.43698e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54535e+04 -8.82444e+04 1.07720e+06 2.96819e+02 5.50696e+01 Constr. rmsd 3.00955e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30623999 vol min/aver 0.342! load imb.: force 10.0% pme mesh/force 1.088 Step Time 30624000 61248.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29903e+03 2.48675e+04 1.79404e+04 1.75598e+02 3.46791e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54302e+04 -2.41253e+03 -2.58514e+05 6.44424e+02 -1.44101e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54633e+04 -8.86380e+04 1.07745e+06 2.96871e+02 1.76106e+02 Constr. rmsd 3.00059e-06 DD step 30624999 vol min/aver 0.344 load imb.: force 11.5% pme mesh/force 1.066 Step Time 30625000 61250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43645e+03 2.40077e+04 1.80242e+04 1.87221e+02 3.44481e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56137e+04 -1.72294e+03 -2.59802e+05 6.03245e+02 -1.45207e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48544e+04 -9.03530e+04 1.07747e+06 2.93612e+02 2.24833e+02 Constr. rmsd 2.94164e-06 DD step 30625999 vol min/aver 0.330 load imb.: force 8.9% pme mesh/force 1.086 Step Time 30626000 61252.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55276e+03 2.43944e+04 1.79938e+04 1.85401e+02 3.44991e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53142e+04 -2.06448e+03 -2.58730e+05 6.38116e+02 -1.44266e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54481e+04 -8.88181e+04 1.07735e+06 2.96790e+02 -1.16983e+02 Constr. rmsd 3.03228e-06 DD step 30626999 vol min/aver 0.353 load imb.: force 9.4% pme mesh/force 1.072 Step Time 30627000 61254.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59648e+03 2.44963e+04 1.80156e+04 1.97311e+02 3.51759e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57015e+04 -2.87907e+03 -2.57710e+05 6.28559e+02 -1.43436e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53249e+04 -8.81107e+04 1.07740e+06 2.96131e+02 1.75004e+02 Constr. rmsd 2.98330e-06 DD step 30627999 vol min/aver 0.368 load imb.: force 13.8% pme mesh/force 1.069 Step Time 30628000 61256.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56434e+03 2.42359e+04 1.79252e+04 1.97245e+02 3.51297e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56870e+04 -2.52434e+03 -2.58941e+05 6.61194e+02 -1.44682e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52245e+04 -8.94572e+04 1.07737e+06 2.95593e+02 8.59880e+01 Constr. rmsd 3.01932e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30628999 vol min/aver 0.354! load imb.: force 10.9% pme mesh/force 1.107 Step Time 30629000 61258.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39388e+03 2.43294e+04 1.80499e+04 1.82533e+02 3.41687e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57142e+04 -1.83728e+03 -2.59153e+05 5.96127e+02 -1.44307e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54432e+04 -8.88640e+04 1.07742e+06 2.96764e+02 -2.35086e+02 Constr. rmsd 3.09386e-06 DD step 30629999 vol min/aver 0.350 load imb.: force 11.1% pme mesh/force 1.069 Step Time 30630000 61260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44897e+03 2.41666e+04 1.79846e+04 1.71774e+02 3.45510e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58290e+04 -1.22813e+03 -2.60431e+05 6.32577e+02 -1.44970e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45757e+04 -9.03944e+04 1.07752e+06 2.92121e+02 3.03692e+02 Constr. rmsd 2.96590e-06 DD step 30630999 vol min/aver 0.341 load imb.: force 11.2% pme mesh/force 1.117 Step Time 30631000 61262.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44591e+03 2.41492e+04 1.80860e+04 1.65026e+02 3.38536e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56638e+04 -2.32932e+03 -2.58641e+05 6.16435e+02 -1.44459e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49941e+04 -8.94646e+04 1.07756e+06 2.94360e+02 -1.95602e+02 Constr. rmsd 3.02424e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30631999 vol min/aver 0.339! load imb.: force 12.3% pme mesh/force 1.095 Step Time 30632000 61264.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61943e+03 2.40687e+04 1.81822e+04 1.80159e+02 3.51997e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57267e+04 -2.10255e+03 -2.59426e+05 6.63803e+02 -1.44568e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45575e+04 -9.00103e+04 1.07750e+06 2.92023e+02 -2.81575e+02 Constr. rmsd 3.03699e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30632999 vol min/aver 0.355! load imb.: force 12.8% pme mesh/force 1.087 Step Time 30633000 61266.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48031e+03 2.35992e+04 1.80417e+04 1.46486e+02 3.50803e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58652e+04 -2.12994e+03 -2.58403e+05 6.41309e+02 -1.44251e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48451e+04 -8.94055e+04 1.07731e+06 2.93562e+02 -3.57377e+02 Constr. rmsd 2.94199e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30633999 vol min/aver 0.353! load imb.: force 9.5% pme mesh/force 1.086 Step Time 30634000 61268.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53741e+03 2.45097e+04 1.80332e+04 1.51460e+02 3.37864e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57639e+04 -2.46615e+03 -2.58653e+05 6.57385e+02 -1.44087e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59226e+04 -8.81645e+04 1.07754e+06 2.99330e+02 -3.10794e+02 Constr. rmsd 2.93061e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30634999 vol min/aver 0.344! load imb.: force 12.9% pme mesh/force 1.102 Step Time 30635000 61270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48595e+03 2.49911e+04 1.80295e+04 1.77450e+02 3.40599e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56406e+04 -2.82622e+03 -2.57035e+05 6.41163e+02 -1.42490e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55976e+04 -8.68923e+04 1.07755e+06 2.97590e+02 -4.40057e+02 Constr. rmsd 3.00529e-06 DD step 30635999 vol min/aver 0.340 load imb.: force 10.2% pme mesh/force 1.064 Step Time 30636000 61272.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53456e+03 2.47153e+04 1.80013e+04 1.93405e+02 3.36720e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55959e+04 -3.02293e+03 -2.57776e+05 6.15357e+02 -1.43776e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53614e+04 -8.84142e+04 1.07753e+06 2.96326e+02 -4.60538e+02 Constr. rmsd 3.01706e-06 DD step 30636999 vol min/aver 0.345 load imb.: force 10.6% pme mesh/force 1.069 Step Time 30637000 61274.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37200e+03 2.42892e+04 1.78774e+04 2.09983e+02 3.45034e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60484e+04 -2.04143e+03 -2.59494e+05 6.64357e+02 -1.44623e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52099e+04 -8.94134e+04 1.07750e+06 2.95515e+02 6.65336e+01 Constr. rmsd 3.01043e-06 DD step 30637999 vol min/aver 0.325 load imb.: force 11.7% pme mesh/force 1.067 Step Time 30638000 61276.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38136e+03 2.45255e+04 1.80599e+04 2.00264e+02 3.37197e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57521e+04 -2.04668e+03 -2.58542e+05 6.47163e+02 -1.43650e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50308e+04 -8.86193e+04 1.07757e+06 2.94557e+02 3.05744e+02 Constr. rmsd 2.93756e-06 DD step 30638999 vol min/aver 0.312 load imb.: force 8.7% pme mesh/force 1.084 Step Time 30639000 61278.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43125e+03 2.43475e+04 1.79453e+04 1.73188e+02 3.42851e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57308e+04 -2.14496e+03 -2.59226e+05 6.27842e+02 -1.44686e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53806e+04 -8.93055e+04 1.07766e+06 2.96429e+02 -1.82944e+00 Constr. rmsd 3.13757e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30639999 vol min/aver 0.321! load imb.: force 10.9% pme mesh/force 1.069 Step Time 30640000 61280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59693e+03 2.40962e+04 1.80553e+04 1.58237e+02 3.36547e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56687e+04 -2.67121e+03 -2.58536e+05 6.47740e+02 -1.44619e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52650e+04 -8.93538e+04 1.07797e+06 2.95810e+02 -5.13047e+02 Constr. rmsd 2.98886e-06 DD step 30640999 vol min/aver 0.338 load imb.: force 12.5% pme mesh/force 1.089 Step Time 30641000 61282.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43123e+03 2.36328e+04 1.80289e+04 1.85573e+02 3.44581e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59745e+04 -2.31465e+03 -2.59522e+05 6.26611e+02 -1.45511e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52899e+04 -9.02210e+04 1.07789e+06 2.95943e+02 -2.11683e+02 Constr. rmsd 3.16381e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30641999 vol min/aver 0.337! load imb.: force 12.4% pme mesh/force 1.073 Step Time 30642000 61284.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34605e+03 2.44294e+04 1.79535e+04 2.09397e+02 3.46065e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58902e+04 -1.40414e+03 -2.59644e+05 6.17314e+02 -1.44141e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54525e+04 -8.86886e+04 1.07798e+06 2.96814e+02 4.44628e+02 Constr. rmsd 3.06045e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30642999 vol min/aver 0.306! load imb.: force 11.9% pme mesh/force 1.089 Step Time 30643000 61286.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43782e+03 2.44506e+04 1.79682e+04 1.80658e+02 3.53479e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57808e+04 -2.82296e+03 -2.58653e+05 6.08834e+02 -1.44515e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54563e+04 -8.90583e+04 1.07795e+06 2.96834e+02 -2.76047e+02 Constr. rmsd 3.00911e-06 DD step 30643999 vol min/aver 0.325 load imb.: force 11.4% pme mesh/force 1.099 Step Time 30644000 61288.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44357e+03 2.44632e+04 1.79336e+04 1.87925e+02 3.39731e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56730e+04 -1.67630e+03 -2.59759e+05 6.12889e+02 -1.44723e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53841e+04 -8.93392e+04 1.07807e+06 2.96448e+02 5.95856e+02 Constr. rmsd 2.92004e-06 DD step 30644999 vol min/aver 0.304 load imb.: force 8.1% pme mesh/force 1.119 Step Time 30645000 61290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35853e+03 2.41657e+04 1.79413e+04 1.73726e+02 3.32884e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57113e+04 -3.27230e+03 -2.58271e+05 6.48491e+02 -1.45215e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46335e+04 -9.05817e+04 1.07798e+06 2.92430e+02 -1.03362e+03 Constr. rmsd 2.88405e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30645999 vol min/aver 0.316! load imb.: force 13.7% pme mesh/force 1.077 Step Time 30646000 61292.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49716e+03 2.37583e+04 1.79664e+04 2.53398e+02 3.45017e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55979e+04 -1.45711e+03 -2.60298e+05 5.85193e+02 -1.45647e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47670e+04 -9.08801e+04 1.07804e+06 2.93144e+02 6.47072e+01 Constr. rmsd 2.83491e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30646999 vol min/aver 0.308! load imb.: force 9.0% pme mesh/force 1.135 Step Time 30647000 61294.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41215e+03 2.41657e+04 1.79565e+04 1.65392e+02 3.43649e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58750e+04 -2.69928e+03 -2.58665e+05 6.34540e+02 -1.44718e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49781e+04 -8.97404e+04 1.07800e+06 2.94274e+02 -5.57900e+02 Constr. rmsd 2.94299e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30647999 vol min/aver 0.287! load imb.: force 8.6% pme mesh/force 1.074 Step Time 30648000 61296.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.74154e+03 2.44282e+04 1.79880e+04 2.02796e+02 3.47449e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58170e+04 -2.22957e+03 -2.59411e+05 6.42914e+02 -1.44346e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58463e+04 -8.84993e+04 1.07814e+06 2.98921e+02 7.71564e+01 Constr. rmsd 2.95654e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30648999 vol min/aver 0.294! load imb.: force 8.2% pme mesh/force 1.184 Step Time 30649000 61298.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64271e+03 2.42351e+04 1.79965e+04 2.43911e+02 3.36216e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57367e+04 -1.11289e+03 -2.59889e+05 6.78789e+02 -1.44106e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49386e+04 -8.91674e+04 1.07832e+06 2.94063e+02 -1.50032e+02 Constr. rmsd 3.06325e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30649999 vol min/aver 0.345! load imb.: force 11.6% pme mesh/force 1.100 Step Time 30650000 61300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35608e+03 2.42875e+04 1.80785e+04 1.90403e+02 3.31757e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58324e+04 -1.93002e+03 -2.59468e+05 6.37505e+02 -1.44698e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52326e+04 -8.94651e+04 1.07837e+06 2.95637e+02 1.83332e+02 Constr. rmsd 2.89780e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30650999 vol min/aver 0.311! load imb.: force 11.3% pme mesh/force 1.096 Step Time 30651000 61302.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64867e+03 2.42083e+04 1.80106e+04 1.89219e+02 3.35209e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59523e+04 -2.57151e+03 -2.58988e+05 6.00632e+02 -1.44598e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54052e+04 -8.91929e+04 1.07843e+06 2.96560e+02 -4.54847e+00 Constr. rmsd 3.12372e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 30651999 vol min/aver 0.314! load imb.: force 11.2% pme mesh/force 1.092 Step Time 30652000 61304.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41763e+03 2.42227e+04 1.79440e+04 2.21510e+02 3.36295e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59210e+04 -3.01227e+03 -2.59322e+05 6.29642e+02 -1.45615e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41456e+04 -9.14695e+04 1.07846e+06 2.89819e+02 8.49352e+01 Constr. rmsd 2.93590e-06 DD step 30652999 vol min/aver 0.324 load imb.: force 9.6% pme mesh/force 1.116 Step Time 30653000 61306.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45993e+03 2.43941e+04 1.80216e+04 1.84259e+02 3.46651e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58487e+04 -2.35520e+03 -2.59182e+05 6.35985e+02 -1.44527e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48502e+04 -8.96763e+04 1.07842e+06 2.93590e+02 -4.00109e+01 Constr. rmsd 2.95506e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30653999 vol min/aver 0.335! load imb.: force 10.4% pme mesh/force 1.086 Step Time 30654000 61308.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42412e+03 2.42599e+04 1.79579e+04 1.90925e+02 3.48282e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60263e+04 -2.62563e+03 -2.58784e+05 6.46853e+02 -1.44421e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57387e+04 -8.86818e+04 1.07834e+06 2.98346e+02 -1.28772e+02 Constr. rmsd 2.99664e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30654999 vol min/aver 0.334! load imb.: force 12.3% pme mesh/force 1.155 Step Time 30655000 61310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40605e+03 2.44005e+04 1.80456e+04 1.94734e+02 3.34585e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57926e+04 -2.68608e+03 -2.58084e+05 6.26832e+02 -1.43957e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58596e+04 -8.80978e+04 1.07855e+06 2.98993e+02 6.39407e+01 Constr. rmsd 3.01930e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30655999 vol min/aver 0.331! load imb.: force 9.0% pme mesh/force 1.067 Step Time 30656000 61312.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53366e+03 2.46524e+04 1.80991e+04 1.84935e+02 3.47158e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60734e+04 -2.42398e+03 -2.57838e+05 6.23846e+02 -1.42623e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59393e+04 -8.66833e+04 1.07837e+06 2.99419e+02 1.04795e+02 Constr. rmsd 3.10825e-06 DD step 30656999 vol min/aver 0.303 load imb.: force 12.0% pme mesh/force 1.090 Step Time 30657000 61314.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39014e+03 2.41978e+04 1.80448e+04 1.91301e+02 3.53383e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58672e+04 -2.37656e+03 -2.58527e+05 6.35973e+02 -1.44042e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54893e+04 -8.85529e+04 1.07850e+06 2.97010e+02 4.58751e+02 Constr. rmsd 3.22219e-06 DD step 30657999 vol min/aver 0.314 load imb.: force 11.6% pme mesh/force 1.093 Step Time 30658000 61316.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51773e+03 2.43962e+04 1.78916e+04 2.23099e+02 3.48910e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59475e+04 -2.30677e+03 -2.58816e+05 6.01570e+02 -1.44055e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52459e+04 -8.88095e+04 1.07854e+06 2.95708e+02 1.64533e+02 Constr. rmsd 3.12872e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30658999 vol min/aver 0.325! load imb.: force 12.7% pme mesh/force 1.076 Step Time 30659000 61318.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69306e+03 2.45043e+04 1.79487e+04 1.84058e+02 3.45276e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59008e+04 -1.83951e+03 -2.59203e+05 6.23569e+02 -1.43735e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55711e+04 -8.81642e+04 1.07862e+06 2.97448e+02 1.77107e+02 Constr. rmsd 3.15444e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30659999 vol min/aver 0.322! load imb.: force 9.3% pme mesh/force 1.087 Step Time 30660000 61320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38484e+03 2.42830e+04 1.77792e+04 1.98145e+02 3.42489e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58680e+04 -2.75102e+03 -2.58323e+05 5.89375e+02 -1.44547e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49110e+04 -8.96359e+04 1.07861e+06 2.93915e+02 9.17085e+01 Constr. rmsd 2.81565e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30660999 vol min/aver 0.332! load imb.: force 7.8% pme mesh/force 1.076 Step Time 30661000 61322.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44211e+03 2.45271e+04 1.81224e+04 2.20911e+02 3.44426e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58845e+04 -2.32497e+03 -2.58540e+05 6.40253e+02 -1.43584e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52644e+04 -8.83195e+04 1.07865e+06 2.95807e+02 -2.05528e+02 Constr. rmsd 2.94359e-06 DD step 30661999 vol min/aver 0.328 load imb.: force 8.8% pme mesh/force 1.070 Step Time 30662000 61324.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45255e+03 2.47117e+04 1.79776e+04 2.27327e+02 3.46236e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61004e+04 -2.26404e+03 -2.58810e+05 6.33756e+02 -1.43509e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52720e+04 -8.82367e+04 1.07865e+06 2.95848e+02 -1.12126e+01 Constr. rmsd 3.09832e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30662999 vol min/aver 0.350! load imb.: force 13.5% pme mesh/force 1.064 Step Time 30663000 61326.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55165e+03 2.41684e+04 1.80031e+04 1.73287e+02 3.49964e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59932e+04 -2.10352e+03 -2.59108e+05 6.27501e+02 -1.44195e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55486e+04 -8.86462e+04 1.07869e+06 2.97328e+02 -1.18474e+02 Constr. rmsd 3.04382e-06 DD step 30663999 vol min/aver 0.362 load imb.: force 10.2% pme mesh/force 1.078 Step Time 30664000 61328.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48830e+03 2.42809e+04 1.79713e+04 2.02097e+02 3.45051e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60378e+04 -2.01281e+03 -2.59077e+05 6.14435e+02 -1.44044e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50086e+04 -8.90355e+04 1.07863e+06 2.94438e+02 6.40400e+02 Constr. rmsd 3.00144e-06 DD step 30664999 vol min/aver 0.356 load imb.: force 10.3% pme mesh/force 1.068 Step Time 30665000 61330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48562e+03 2.42839e+04 1.79139e+04 1.71073e+02 3.50559e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60954e+04 -2.43769e+03 -2.59044e+05 6.37746e+02 -1.44389e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49819e+04 -8.94068e+04 1.07867e+06 2.94295e+02 -1.50348e+02 Constr. rmsd 2.86567e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30665999 vol min/aver 0.352! load imb.: force 9.1% pme mesh/force 1.037 Step Time 30666000 61332.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39708e+03 2.42113e+04 1.78021e+04 1.73739e+02 3.38828e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60450e+04 -2.23119e+03 -2.59141e+05 6.22126e+02 -1.44732e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47558e+04 -8.99763e+04 1.07875e+06 2.93085e+02 1.97346e+02 Constr. rmsd 2.91349e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30666999 vol min/aver 0.339! load imb.: force 12.9% pme mesh/force 1.078 Step Time 30667000 61334.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62950e+03 2.42552e+04 1.78177e+04 2.07837e+02 3.43140e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58920e+04 -2.56667e+03 -2.59408e+05 6.32652e+02 -1.45109e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54994e+04 -8.96093e+04 1.07879e+06 2.97065e+02 -8.44942e+01 Constr. rmsd 3.00345e-06 DD step 30667999 vol min/aver 0.356 load imb.: force 10.5% pme mesh/force 1.093 Step Time 30668000 61336.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60094e+03 2.42901e+04 1.77819e+04 1.90939e+02 3.28797e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58422e+04 -1.74542e+03 -2.58817e+05 6.20327e+02 -1.43948e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51911e+04 -8.87574e+04 1.07866e+06 2.95414e+02 -2.96532e+02 Constr. rmsd 3.06208e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30668999 vol min/aver 0.339! load imb.: force 11.8% pme mesh/force 1.101 Step Time 30669000 61338.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55102e+03 2.45635e+04 1.78289e+04 1.65795e+02 3.25900e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59546e+04 -1.85544e+03 -2.59250e+05 6.33863e+02 -1.44149e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53042e+04 -8.88443e+04 1.07871e+06 2.96020e+02 -5.13298e+02 Constr. rmsd 2.92003e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30669999 vol min/aver 0.357! load imb.: force 10.5% pme mesh/force 1.101 Step Time 30670000 61340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46840e+03 2.39533e+04 1.79233e+04 1.96396e+02 3.49545e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60976e+04 -2.17566e+03 -2.58884e+05 6.35220e+02 -1.44290e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60346e+04 -8.82558e+04 1.07878e+06 2.99929e+02 -2.60110e+01 Constr. rmsd 3.03897e-06 DD step 30670999 vol min/aver 0.349 load imb.: force 11.9% pme mesh/force 1.090 Step Time 30671000 61342.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49893e+03 2.45921e+04 1.81139e+04 2.17008e+02 3.42695e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59115e+04 -2.84933e+03 -2.57513e+05 6.28662e+02 -1.42973e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57288e+04 -8.72443e+04 1.07874e+06 2.98292e+02 -5.51066e+02 Constr. rmsd 3.11567e-06 DD step 30671999 vol min/aver 0.354 load imb.: force 8.7% pme mesh/force 1.084 Step Time 30672000 61344.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56579e+03 2.42187e+04 1.80260e+04 1.74621e+02 3.44069e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59803e+04 -2.86144e+03 -2.57610e+05 5.80485e+02 -1.43485e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57276e+04 -8.77570e+04 1.07888e+06 2.98286e+02 -4.01859e+02 Constr. rmsd 3.05019e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30672999 vol min/aver 0.321! load imb.: force 9.4% pme mesh/force 1.139 Step Time 30673000 61346.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44271e+03 2.47587e+04 1.80273e+04 1.57455e+02 3.39015e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59639e+04 -2.20945e+03 -2.58729e+05 6.34081e+02 -1.43564e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51840e+04 -8.83802e+04 1.07883e+06 2.95376e+02 -2.21872e+02 Constr. rmsd 2.99363e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30673999 vol min/aver 0.349! load imb.: force 10.8% pme mesh/force 1.090 Step Time 30674000 61348.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42204e+03 2.45176e+04 1.80746e+04 2.02273e+02 3.26767e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56995e+04 -2.32727e+03 -2.58764e+05 6.40682e+02 -1.44267e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58020e+04 -8.84651e+04 1.07897e+06 2.98684e+02 -1.97446e+02 Constr. rmsd 2.97969e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 30674999 vol min/aver 0.369! load imb.: force 8.6% pme mesh/force 1.111 Step Time 30675000 61350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43083e+03 2.43129e+04 1.80495e+04 1.73064e+02 3.34474e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58915e+04 -2.58478e+03 -2.59039e+05 5.97362e+02 -1.44824e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58021e+04 -8.90217e+04 1.07918e+06 2.98685e+02 -3.49482e+02 Constr. rmsd 3.00733e-06 DD step 30675999 vol min/aver 0.356 load imb.: force 8.6% pme mesh/force 1.059 Step Time 30676000 61352.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55877e+03 2.48360e+04 1.78959e+04 1.80663e+02 3.36764e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58117e+04 -1.89143e+03 -2.59209e+05 6.11873e+02 -1.43838e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45146e+04 -8.93236e+04 1.07919e+06 2.91794e+02 2.84219e+02 Constr. rmsd 2.93518e-06 DD step 30676999 vol min/aver 0.370 load imb.: force 9.8% pme mesh/force 1.050 Step Time 30677000 61354.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33793e+03 2.41608e+04 1.80397e+04 2.15958e+02 3.34870e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58921e+04 -1.91561e+03 -2.59482e+05 6.18994e+02 -1.44784e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56875e+04 -8.90964e+04 1.07916e+06 2.98072e+02 3.86446e+02 Constr. rmsd 3.07228e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30677999 vol min/aver 0.363! load imb.: force 10.9% pme mesh/force 1.063 Step Time 30678000 61356.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47603e+03 2.40946e+04 1.80495e+04 2.23176e+02 3.43267e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56236e+04 -2.46548e+03 -2.59253e+05 5.89847e+02 -1.45229e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54252e+04 -8.98036e+04 1.07933e+06 2.96668e+02 -2.34130e+02 Constr. rmsd 3.01291e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30678999 vol min/aver 0.350! load imb.: force 10.8% pme mesh/force 1.054 Step Time 30679000 61358.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55966e+03 2.47888e+04 1.81395e+04 1.86528e+02 3.43162e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56610e+04 -2.47635e+03 -2.58382e+05 5.86990e+02 -1.43504e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51661e+04 -8.83380e+04 1.07947e+06 2.95281e+02 -4.52753e+01 Constr. rmsd 3.06089e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30679999 vol min/aver 0.363! load imb.: force 10.1% pme mesh/force 1.058 Step Time 30680000 61360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47009e+03 2.39926e+04 1.78959e+04 2.19471e+02 3.48492e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57275e+04 -2.58203e+03 -2.58905e+05 5.97853e+02 -1.45098e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53845e+04 -8.97138e+04 1.07945e+06 2.96450e+02 8.82962e+01 Constr. rmsd 2.91751e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30680999 vol min/aver 0.352! load imb.: force 8.2% pme mesh/force 1.122 Step Time 30681000 61362.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48974e+03 2.44060e+04 1.80028e+04 1.72193e+02 3.43044e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59463e+04 -2.67046e+03 -2.58646e+05 5.82150e+02 -1.44287e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56265e+04 -8.86607e+04 1.07950e+06 2.97745e+02 4.41530e+01 Constr. rmsd 3.01252e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30681999 vol min/aver 0.358! load imb.: force 10.8% pme mesh/force 1.117 Step Time 30682000 61364.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38690e+03 2.43863e+04 1.81195e+04 1.83338e+02 3.32525e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57661e+04 -2.65158e+03 -2.58918e+05 6.08284e+02 -1.44794e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59751e+04 -8.88192e+04 1.07967e+06 2.99611e+02 -1.39624e+02 Constr. rmsd 3.03968e-06 DD step 30682999 vol min/aver 0.360 load imb.: force 11.5% pme mesh/force 1.091 Step Time 30683000 61366.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46788e+03 2.44857e+04 1.79547e+04 2.08661e+02 3.57658e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59220e+04 -2.66149e+03 -2.58743e+05 6.16204e+02 -1.44172e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46398e+04 -8.95326e+04 1.07966e+06 2.92464e+02 3.29128e+02 Constr. rmsd 2.85289e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30683999 vol min/aver 0.369! load imb.: force 8.6% pme mesh/force 1.090 Step Time 30684000 61368.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33315e+03 2.45120e+04 1.79753e+04 1.81607e+02 3.53181e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59988e+04 -2.16400e+03 -2.59318e+05 6.05000e+02 -1.44344e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55883e+04 -8.87555e+04 1.07968e+06 2.97541e+02 6.67417e+02 Constr. rmsd 2.93262e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30684999 vol min/aver 0.336! load imb.: force 12.0% pme mesh/force 1.046 Step Time 30685000 61370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50174e+03 2.46543e+04 1.79798e+04 1.81319e+02 3.45468e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58287e+04 -2.82269e+03 -2.58334e+05 6.32198e+02 -1.43924e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55254e+04 -8.83990e+04 1.07951e+06 2.97204e+02 -7.85267e+01 Constr. rmsd 2.92610e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30685999 vol min/aver 0.337! load imb.: force 7.8% pme mesh/force 1.078 Step Time 30686000 61372.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61491e+03 2.42168e+04 1.80409e+04 1.66579e+02 3.44033e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59429e+04 -1.89962e+03 -2.59664e+05 5.86937e+02 -1.44555e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48663e+04 -8.96885e+04 1.07948e+06 2.93676e+02 -2.63075e+02 Constr. rmsd 2.91050e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30686999 vol min/aver 0.345! load imb.: force 11.0% pme mesh/force 1.059 Step Time 30687000 61374.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44493e+03 2.45464e+04 1.80910e+04 1.86812e+02 3.38359e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57850e+04 -1.92016e+03 -2.59152e+05 6.37653e+02 -1.43997e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55186e+04 -8.84782e+04 1.07943e+06 2.97167e+02 -1.03295e+02 Constr. rmsd 3.03513e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30687999 vol min/aver 0.352! load imb.: force 13.2% pme mesh/force 1.069 Step Time 30688000 61376.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45974e+03 2.41108e+04 1.82021e+04 2.18038e+02 3.45577e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59392e+04 -2.38439e+03 -2.58709e+05 6.24691e+02 -1.44083e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50959e+04 -8.89870e+04 1.07945e+06 2.94905e+02 -2.23471e+02 Constr. rmsd 3.03876e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30688999 vol min/aver 0.354! load imb.: force 8.3% pme mesh/force 1.070 Step Time 30689000 61378.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56441e+03 2.40308e+04 1.80959e+04 2.14057e+02 3.48991e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59375e+04 -2.17299e+03 -2.58841e+05 6.24394e+02 -1.44057e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59575e+04 -8.80993e+04 1.07960e+06 2.99517e+02 1.68582e+02 Constr. rmsd 3.02590e-06 DD step 30689999 vol min/aver 0.361 load imb.: force 12.5% pme mesh/force 1.044 Step Time 30690000 61380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36090e+03 2.40694e+04 1.81708e+04 1.95598e+02 3.51635e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58415e+04 -1.46799e+03 -2.58751e+05 6.26841e+02 -1.43438e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55843e+04 -8.78535e+04 1.07950e+06 2.97519e+02 8.86210e+01 Constr. rmsd 3.02554e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30690999 vol min/aver 0.366! load imb.: force 8.7% pme mesh/force 1.054 Step Time 30691000 61382.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45012e+03 2.46678e+04 1.79279e+04 1.75869e+02 3.37561e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60922e+04 -2.58378e+03 -2.58178e+05 6.04745e+02 -1.43468e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55935e+04 -8.78744e+04 1.07963e+06 2.97568e+02 -7.45408e+01 Constr. rmsd 2.86796e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30691999 vol min/aver 0.364! load imb.: force 16.0% pme mesh/force 1.054 Step Time 30692000 61384.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60606e+03 2.44906e+04 1.82293e+04 1.77622e+02 3.46962e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59283e+04 -2.29681e+03 -2.57533e+05 5.93118e+02 -1.42335e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57262e+04 -8.66088e+04 1.07965e+06 2.98279e+02 -4.34195e+02 Constr. rmsd 2.91707e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 30692999 vol min/aver 0.343! load imb.: force 9.7% pme mesh/force 1.085 Step Time 30693000 61386.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60241e+03 2.45397e+04 1.81356e+04 1.84200e+02 3.45150e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60424e+04 -2.24583e+03 -2.58410e+05 6.10908e+02 -1.43089e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53444e+04 -8.77442e+04 1.07976e+06 2.96235e+02 -1.83565e+02 Constr. rmsd 3.04915e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30693999 vol min/aver 0.327! load imb.: force 12.2% pme mesh/force 1.061 Step Time 30694000 61388.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45133e+03 2.46934e+04 1.80766e+04 2.41788e+02 3.41110e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60381e+04 -2.81336e+03 -2.57916e+05 6.32289e+02 -1.43184e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59790e+04 -8.72054e+04 1.07971e+06 2.99632e+02 -5.94876e+02 Constr. rmsd 3.07423e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 30694999 vol min/aver 0.356! load imb.: force 10.1% pme mesh/force 1.070 Step Time 30695000 61390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44258e+03 2.44451e+04 1.79833e+04 1.76375e+02 3.29362e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59950e+04 -2.21721e+03 -2.58611e+05 6.13082e+02 -1.43879e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.65093e+04 -8.73697e+04 1.07969e+06 3.02470e+02 -2.85087e+02 Constr. rmsd 3.08652e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30695999 vol min/aver 0.357! load imb.: force 8.4% pme mesh/force 1.079 Step Time 30696000 61392.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53617e+03 2.41690e+04 1.81006e+04 1.81206e+02 3.39635e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61354e+04 -2.71329e+03 -2.58311e+05 6.02637e+02 -1.43903e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51457e+04 -8.87573e+04 1.07964e+06 2.95172e+02 -2.52355e+02 Constr. rmsd 3.06369e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30696999 vol min/aver 0.346! load imb.: force 12.0% pme mesh/force 1.056 Step Time 30697000 61394.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56135e+03 2.42951e+04 1.79121e+04 1.90970e+02 3.47413e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60949e+04 -2.40897e+03 -2.58566e+05 6.38376e+02 -1.43808e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52626e+04 -8.85454e+04 1.07986e+06 2.95797e+02 -2.33551e+02 Constr. rmsd 2.99980e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30697999 vol min/aver 0.336! load imb.: force 11.0% pme mesh/force 1.100 Step Time 30698000 61396.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52260e+03 2.41575e+04 1.80585e+04 1.58067e+02 3.25919e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57844e+04 -2.41393e+03 -2.58843e+05 6.61985e+02 -1.44655e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51996e+04 -8.94550e+04 1.07975e+06 2.95460e+02 -3.19960e+02 Constr. rmsd 3.16184e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30698999 vol min/aver 0.318! load imb.: force 11.1% pme mesh/force 1.058 Step Time 30699000 61398.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33513e+03 2.41765e+04 1.78200e+04 1.56690e+02 3.37572e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60819e+04 -1.84434e+03 -2.59784e+05 6.17835e+02 -1.45064e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44452e+04 -9.06189e+04 1.07999e+06 2.91422e+02 4.28282e+02 Constr. rmsd 2.89810e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30699999 vol min/aver 0.321! load imb.: force 11.2% pme mesh/force 1.124 Step Time 30700000 61400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53854e+03 2.42423e+04 1.80013e+04 1.72617e+02 3.41042e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54596e+04 -1.53659e+03 -2.60096e+05 6.69390e+02 -1.45138e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50589e+04 -9.00791e+04 1.08018e+06 2.94707e+02 5.58327e+01 Constr. rmsd 2.91571e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30700999 vol min/aver 0.312! load imb.: force 8.0% pme mesh/force 1.083 Step Time 30701000 61402.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53212e+03 2.42740e+04 1.79052e+04 1.81729e+02 3.42592e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61120e+04 -2.51776e+03 -2.58809e+05 6.09270e+02 -1.44286e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46090e+04 -8.96774e+04 1.08024e+06 2.92299e+02 2.44220e+02 Constr. rmsd 2.92509e-06 DD step 30701999 vol min/aver 0.348 load imb.: force 9.4% pme mesh/force 1.080 Step Time 30702000 61404.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28775e+03 2.41242e+04 1.79290e+04 2.28699e+02 3.52157e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58970e+04 -2.21715e+03 -2.60018e+05 6.04778e+02 -1.45643e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51910e+04 -9.04516e+04 1.08024e+06 2.95414e+02 -6.14768e+01 Constr. rmsd 3.15092e-06 DD step 30702999 vol min/aver 0.300 load imb.: force 10.9% pme mesh/force 1.095 Step Time 30703000 61406.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48290e+03 2.44223e+04 1.79258e+04 1.93969e+02 3.42252e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57404e+04 -2.76589e+03 -2.58185e+05 6.14954e+02 -1.44148e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53328e+04 -8.88149e+04 1.08026e+06 2.96173e+02 -1.67039e+02 Constr. rmsd 3.04195e-06 DD step 30703999 vol min/aver 0.326 load imb.: force 11.0% pme mesh/force 1.065 Step Time 30704000 61408.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52718e+03 2.44646e+04 1.79841e+04 1.80232e+02 3.48325e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60549e+04 -1.81814e+03 -2.59264e+05 6.45606e+02 -1.43742e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58797e+04 -8.78622e+04 1.08029e+06 2.99100e+02 3.00226e+02 Constr. rmsd 3.03390e-06 DD step 30704999 vol min/aver 0.329 load imb.: force 12.5% pme mesh/force 1.048 Step Time 30705000 61410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52410e+03 2.45197e+04 1.79061e+04 1.92958e+02 3.39802e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61081e+04 -2.48275e+03 -2.58404e+05 6.12316e+02 -1.43626e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56083e+04 -8.80174e+04 1.08029e+06 2.97648e+02 -3.35424e+02 Constr. rmsd 2.91722e-06 DD step 30705999 vol min/aver 0.307 load imb.: force 9.4% pme mesh/force 1.099 Step Time 30706000 61412.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42264e+03 2.40802e+04 1.79642e+04 2.43540e+02 3.49309e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62574e+04 -2.70240e+03 -2.58595e+05 6.18510e+02 -1.44218e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53750e+04 -8.88425e+04 1.08022e+06 2.96399e+02 3.16313e+01 Constr. rmsd 3.07916e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30706999 vol min/aver 0.319! load imb.: force 12.5% pme mesh/force 1.072 Step Time 30707000 61414.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58899e+03 2.44943e+04 1.78113e+04 2.13430e+02 3.43862e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59252e+04 -2.52138e+03 -2.57964e+05 6.11098e+02 -1.43403e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55038e+04 -8.78990e+04 1.08045e+06 2.97088e+02 4.55487e+02 Constr. rmsd 3.09708e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30707999 vol min/aver 0.341! load imb.: force 9.2% pme mesh/force 1.076 Step Time 30708000 61416.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36684e+03 2.43834e+04 1.80382e+04 1.66325e+02 3.43351e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60887e+04 -2.04378e+03 -2.59021e+05 5.97874e+02 -1.43990e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56724e+04 -8.83174e+04 1.08042e+06 2.97991e+02 5.37748e+02 Constr. rmsd 2.97623e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30708999 vol min/aver 0.357! load imb.: force 9.4% pme mesh/force 1.105 Step Time 30709000 61418.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32838e+03 2.41647e+04 1.79176e+04 2.08136e+02 3.47435e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61405e+04 -1.86115e+03 -2.59859e+05 6.20687e+02 -1.44865e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50362e+04 -8.98293e+04 1.08058e+06 2.94585e+02 2.43370e+02 Constr. rmsd 2.96797e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30709999 vol min/aver 0.342! load imb.: force 13.5% pme mesh/force 1.056 Step Time 30710000 61420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46150e+03 2.39729e+04 1.80533e+04 1.84405e+02 3.57382e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61555e+04 -1.68317e+03 -2.59793e+05 6.25651e+02 -1.44449e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51446e+04 -8.93044e+04 1.08039e+06 2.95165e+02 4.84392e+02 Constr. rmsd 3.06186e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 30710999 vol min/aver 0.355! load imb.: force 14.2% pme mesh/force 1.110 Step Time 30711000 61422.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54433e+03 2.47178e+04 1.78289e+04 1.92387e+02 3.42842e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60433e+04 -1.53741e+03 -2.59324e+05 5.88092e+02 -1.43518e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63129e+04 -8.72050e+04 1.08048e+06 3.01419e+02 6.42494e+01 Constr. rmsd 3.17006e-06 DD step 30711999 vol min/aver 0.350 load imb.: force 9.4% pme mesh/force 1.091 Step Time 30712000 61424.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59921e+03 2.45218e+04 1.79138e+04 1.62919e+02 3.46326e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61938e+04 -2.55276e+03 -2.58371e+05 5.88360e+02 -1.43480e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61085e+04 -8.73719e+04 1.08050e+06 3.00325e+02 -1.57146e+02 Constr. rmsd 3.16997e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30712999 vol min/aver 0.338! load imb.: force 10.2% pme mesh/force 1.074 Step Time 30713000 61426.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56877e+03 2.42532e+04 1.79354e+04 1.95263e+02 3.42611e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61405e+04 -3.13940e+03 -2.57726e+05 6.36772e+02 -1.43709e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56627e+04 -8.80463e+04 1.08053e+06 2.97939e+02 -2.30519e+01 Constr. rmsd 3.08644e-06 DD step 30713999 vol min/aver 0.354 load imb.: force 11.4% pme mesh/force 1.064 Step Time 30714000 61428.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37319e+03 2.43563e+04 1.79151e+04 1.82668e+02 3.56050e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61792e+04 -2.14952e+03 -2.58795e+05 6.44145e+02 -1.43733e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48322e+04 -8.89011e+04 1.08049e+06 2.93493e+02 6.59139e+01 Constr. rmsd 2.94764e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30714999 vol min/aver 0.322! load imb.: force 11.5% pme mesh/force 1.101 Step Time 30715000 61430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60257e+03 2.47359e+04 1.79385e+04 1.78978e+02 3.44729e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58474e+04 -2.44488e+03 -2.58490e+05 6.09082e+02 -1.43575e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53086e+04 -8.82664e+04 1.08054e+06 2.96044e+02 -2.28286e+02 Constr. rmsd 2.89726e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30715999 vol min/aver 0.342! load imb.: force 9.9% pme mesh/force 1.063 Step Time 30716000 61432.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43963e+03 2.41989e+04 1.82803e+04 2.05889e+02 3.55108e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61725e+04 -2.76330e+03 -2.58349e+05 6.60005e+02 -1.43604e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55607e+04 -8.80436e+04 1.08057e+06 2.97393e+02 -1.92684e+02 Constr. rmsd 2.97452e-06 DD step 30716999 vol min/aver 0.337 load imb.: force 9.9% pme mesh/force 1.089 Step Time 30717000 61434.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40921e+03 2.43660e+04 1.81466e+04 1.82900e+02 3.48978e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58983e+04 -1.52393e+03 -2.58896e+05 6.48512e+02 -1.43279e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60275e+04 -8.72515e+04 1.08067e+06 2.99892e+02 7.13387e+02 Constr. rmsd 3.06816e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30717999 vol min/aver 0.323! load imb.: force 8.8% pme mesh/force 1.079 Step Time 30718000 61436.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56118e+03 2.46360e+04 1.80489e+04 1.74481e+02 3.44765e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61844e+04 -2.32539e+03 -2.59398e+05 6.32775e+02 -1.44038e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50571e+04 -8.89806e+04 1.08070e+06 2.94697e+02 1.86803e+02 Constr. rmsd 2.92386e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30718999 vol min/aver 0.323! load imb.: force 8.8% pme mesh/force 1.087 Step Time 30719000 61438.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61944e+03 2.43359e+04 1.80386e+04 1.96373e+02 3.45214e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61965e+04 -2.34658e+03 -2.58861e+05 6.45155e+02 -1.43724e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51228e+04 -8.86010e+04 1.08066e+06 2.95049e+02 -2.57048e+02 Constr. rmsd 3.02940e-06 DD step 30719999 vol min/aver 0.345 load imb.: force 10.6% pme mesh/force 1.096 Step Time 30720000 61440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48036e+03 2.45909e+04 1.80816e+04 2.02694e+02 3.35552e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60759e+04 -2.20561e+03 -2.58516e+05 6.34094e+02 -1.43300e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56597e+04 -8.76404e+04 1.08066e+06 2.97923e+02 -2.04663e+01 Constr. rmsd 3.05233e-06 DD step 30720999 vol min/aver 0.340 load imb.: force 8.8% pme mesh/force 1.065 Step Time 30721000 61442.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31543e+03 2.43025e+04 1.78702e+04 1.77481e+02 3.32975e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60203e+04 -2.68439e+03 -2.58605e+05 5.98799e+02 -1.44675e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53613e+04 -8.93141e+04 1.08076e+06 2.96326e+02 -5.90831e+02 Constr. rmsd 3.03541e-06 DD step 30721999 vol min/aver 0.321 load imb.: force 8.8% pme mesh/force 1.081 Step Time 30722000 61444.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54219e+03 2.40131e+04 1.80000e+04 1.68912e+02 3.41087e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62585e+04 -1.91299e+03 -2.59367e+05 6.39426e+02 -1.44247e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50869e+04 -8.91598e+04 1.08087e+06 2.94857e+02 1.13672e+02 Constr. rmsd 2.93965e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 30722999 vol min/aver 0.341! load imb.: force 9.7% pme mesh/force 1.097 Step Time 30723000 61446.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39294e+03 2.41570e+04 1.81969e+04 2.21002e+02 3.46265e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59450e+04 -1.82624e+03 -2.59680e+05 6.39896e+02 -1.44490e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58567e+04 -8.86337e+04 1.08085e+06 2.98977e+02 4.69802e+02 Constr. rmsd 2.97946e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30723999 vol min/aver 0.327! load imb.: force 11.0% pme mesh/force 1.067 Step Time 30724000 61448.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48990e+03 2.40438e+04 1.80148e+04 1.98393e+02 3.49041e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60939e+04 -2.63444e+03 -2.58994e+05 6.12288e+02 -1.44685e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53817e+04 -8.93029e+04 1.08082e+06 2.96435e+02 -6.00948e+02 Constr. rmsd 3.05135e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30724999 vol min/aver 0.353! load imb.: force 12.4% pme mesh/force 1.046 Step Time 30725000 61450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47039e+03 2.42888e+04 1.79271e+04 1.85818e+02 3.49060e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59229e+04 -1.76745e+03 -2.59429e+05 5.87974e+02 -1.44323e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49337e+04 -8.93890e+04 1.08085e+06 2.94037e+02 1.04721e+02 Constr. rmsd 3.10014e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 30725999 vol min/aver 0.329! load imb.: force 21.8% pme mesh/force 1.020 Step Time 30726000 61452.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61892e+03 2.43922e+04 1.79679e+04 1.58411e+02 3.41972e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60847e+04 -2.47081e+03 -2.58380e+05 5.89827e+02 -1.43619e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46335e+04 -8.89859e+04 1.08085e+06 2.92430e+02 -1.34812e+02 Constr. rmsd 2.99609e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30726999 vol min/aver 0.347! load imb.: force 11.6% pme mesh/force 1.066 Step Time 30727000 61454.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71583e+03 2.44367e+04 1.79787e+04 2.16505e+02 3.36561e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59021e+04 -2.17470e+03 -2.58896e+05 6.16601e+02 -1.43839e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54820e+04 -8.83571e+04 1.08082e+06 2.96972e+02 -9.64637e+01 Constr. rmsd 2.97985e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30727999 vol min/aver 0.340! load imb.: force 11.5% pme mesh/force 1.095 Step Time 30728000 61456.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51758e+03 2.41525e+04 1.79395e+04 1.73468e+02 3.37104e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60650e+04 -1.43352e+03 -2.59922e+05 6.15307e+02 -1.44521e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50516e+04 -8.94693e+04 1.08092e+06 2.94668e+02 -2.55980e+02 Constr. rmsd 3.09565e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30728999 vol min/aver 0.325! load imb.: force 7.9% pme mesh/force 1.116 Step Time 30729000 61458.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59242e+03 2.42337e+04 1.78626e+04 2.27816e+02 3.33377e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61728e+04 -1.70274e+03 -2.59925e+05 6.06786e+02 -1.44598e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52839e+04 -8.93138e+04 1.08098e+06 2.95911e+02 -2.12007e+02 Constr. rmsd 2.99880e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30729999 vol min/aver 0.312! load imb.: force 12.9% pme mesh/force 1.051 Step Time 30730000 61460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55374e+03 2.47161e+04 1.80296e+04 1.90333e+02 3.33931e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59282e+04 -2.59294e+03 -2.58519e+05 6.13659e+02 -1.43741e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49418e+04 -8.87990e+04 1.08103e+06 2.94080e+02 -1.99242e+02 Constr. rmsd 3.09637e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30730999 vol min/aver 0.346! load imb.: force 11.7% pme mesh/force 1.069 Step Time 30731000 61462.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47823e+03 2.44389e+04 1.78866e+04 1.77117e+02 3.38912e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58768e+04 -2.19561e+03 -2.59248e+05 6.37279e+02 -1.44560e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53960e+04 -8.91639e+04 1.08095e+06 2.96511e+02 -4.60267e+02 Constr. rmsd 3.14140e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30731999 vol min/aver 0.350! load imb.: force 12.1% pme mesh/force 1.084 Step Time 30732000 61464.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32705e+03 2.43959e+04 1.80087e+04 1.92236e+02 3.49785e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59381e+04 -9.33038e+02 -2.59811e+05 6.02208e+02 -1.43782e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48382e+04 -8.89435e+04 1.08104e+06 2.93525e+02 4.19163e+02 Constr. rmsd 2.97593e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30732999 vol min/aver 0.330! load imb.: force 9.0% pme mesh/force 1.079 Step Time 30733000 61466.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50877e+03 2.47312e+04 1.80476e+04 1.96995e+02 3.40885e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57757e+04 -1.84151e+03 -2.58899e+05 6.85825e+02 -1.43386e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49542e+04 -8.84315e+04 1.08101e+06 2.94147e+02 -1.85236e+02 Constr. rmsd 2.93412e-06 DD step 30733999 vol min/aver 0.318 load imb.: force 12.6% pme mesh/force 1.075 Step Time 30734000 61468.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47944e+03 2.45683e+04 1.80711e+04 1.93970e+02 3.32260e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60138e+04 -2.53346e+03 -2.57779e+05 6.72446e+02 -1.42990e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55657e+04 -8.74247e+04 1.08098e+06 2.97420e+02 -4.52380e+02 Constr. rmsd 2.98500e-06 DD step 30734999 vol min/aver 0.303 load imb.: force 9.2% pme mesh/force 1.111 Step Time 30735000 61470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52494e+03 2.42906e+04 1.78885e+04 1.93093e+02 3.45657e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61144e+04 -2.55480e+03 -2.57381e+05 6.42309e+02 -1.42825e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54241e+04 -8.74013e+04 1.08097e+06 2.96662e+02 -1.23116e+01 Constr. rmsd 3.00066e-06 DD step 30735999 vol min/aver 0.334 load imb.: force 11.3% pme mesh/force 1.074 Step Time 30736000 61472.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52391e+03 2.45121e+04 1.79726e+04 2.00117e+02 3.44317e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57504e+04 -1.67788e+03 -2.59067e+05 6.60620e+02 -1.43682e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53542e+04 -8.83275e+04 1.08112e+06 2.96288e+02 -9.05837e+01 Constr. rmsd 3.12506e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30736999 vol min/aver 0.335! load imb.: force 9.6% pme mesh/force 1.096 Step Time 30737000 61474.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43120e+03 2.39089e+04 1.78620e+04 1.81029e+02 3.39652e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60635e+04 -1.12880e+03 -2.60337e+05 6.69318e+02 -1.44953e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48596e+04 -9.00936e+04 1.08125e+06 2.93640e+02 2.81163e+02 Constr. rmsd 2.92538e-06 DD step 30737999 vol min/aver 0.316 load imb.: force 10.8% pme mesh/force 1.085 Step Time 30738000 61476.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48218e+03 2.42701e+04 1.78922e+04 1.70213e+02 3.39956e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61864e+04 -2.35601e+03 -2.58703e+05 6.33997e+02 -1.44024e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53721e+04 -8.86520e+04 1.08119e+06 2.96383e+02 3.24959e+01 Constr. rmsd 2.96332e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 30738999 vol min/aver 0.316! load imb.: force 12.3% pme mesh/force 1.086 Step Time 30739000 61478.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59550e+03 2.41315e+04 1.79883e+04 2.01681e+02 3.35507e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59662e+04 -2.30398e+03 -2.58369e+05 6.32592e+02 -1.43802e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49207e+04 -8.88814e+04 1.08132e+06 2.93967e+02 -7.95060e+02 Constr. rmsd 3.02572e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30739999 vol min/aver 0.319! load imb.: force 10.5% pme mesh/force 1.120 Step Time 30740000 61480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49824e+03 2.41400e+04 1.79343e+04 2.00356e+02 3.31354e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58115e+04 -1.68712e+03 -2.58968e+05 6.54030e+02 -1.44103e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52958e+04 -8.88076e+04 1.08128e+06 2.95975e+02 -4.37357e+02 Constr. rmsd 3.02215e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30740999 vol min/aver 0.346! load imb.: force 11.8% pme mesh/force 1.063 Step Time 30741000 61482.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48113e+03 2.43758e+04 1.78464e+04 1.85383e+02 3.45163e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59968e+04 -1.97781e+03 -2.58715e+05 6.26013e+02 -1.43730e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57700e+04 -8.79596e+04 1.08138e+06 2.98513e+02 3.16332e+02 Constr. rmsd 2.98639e-06 DD step 30741999 vol min/aver 0.354 load imb.: force 8.8% pme mesh/force 1.080 Step Time 30742000 61484.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46630e+03 2.44647e+04 1.80438e+04 2.07111e+02 3.37647e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59618e+04 -1.88498e+03 -2.58655e+05 6.30615e+02 -1.43389e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57851e+04 -8.76040e+04 1.08146e+06 2.98594e+02 -2.22145e+02 Constr. rmsd 3.08018e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 30742999 vol min/aver 0.351! load imb.: force 10.8% pme mesh/force 1.078 Step Time 30743000 61486.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60442e+03 2.43309e+04 1.78422e+04 1.66972e+02 3.44998e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59695e+04 -2.26488e+03 -2.58552e+05 6.66067e+02 -1.43787e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57732e+04 -8.80142e+04 1.08154e+06 2.98530e+02 -6.43133e+01 Constr. rmsd 2.96377e-06 DD step 30743999 vol min/aver 0.343 load imb.: force 10.9% pme mesh/force 1.093 Step Time 30744000 61488.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59110e+03 2.43141e+04 1.78197e+04 1.71750e+02 3.32280e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60599e+04 -2.26841e+03 -2.59154e+05 6.36294e+02 -1.44507e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55342e+04 -8.89730e+04 1.08148e+06 2.97251e+02 -3.53758e+02 Constr. rmsd 3.01024e-06 DD step 30744999 vol min/aver 0.368 load imb.: force 11.0% pme mesh/force 1.070 Step Time 30745000 61490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40604e+03 2.43658e+04 1.79796e+04 1.90606e+02 3.40219e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59348e+04 -2.21961e+03 -2.59607e+05 6.24836e+02 -1.44923e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48631e+04 -9.00598e+04 1.08165e+06 2.93659e+02 -7.50830e+01 Constr. rmsd 2.85669e-06 DD step 30745999 vol min/aver 0.347 load imb.: force 11.6% pme mesh/force 1.068 Step Time 30746000 61492.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58324e+03 2.41683e+04 1.79132e+04 1.84552e+02 3.41153e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58336e+04 -2.42219e+03 -2.58845e+05 6.25115e+02 -1.44547e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55323e+04 -8.90151e+04 1.08167e+06 2.97241e+02 -2.56136e+02 Constr. rmsd 3.04421e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30746999 vol min/aver 0.362! load imb.: force 8.4% pme mesh/force 1.047 Step Time 30747000 61494.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28551e+03 2.43446e+04 1.80109e+04 1.58935e+02 3.50928e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59974e+04 -2.14332e+03 -2.58922e+05 6.24864e+02 -1.44133e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52702e+04 -8.88632e+04 1.08170e+06 2.95838e+02 2.66949e+02 Constr. rmsd 2.90340e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30747999 vol min/aver 0.357! load imb.: force 8.7% pme mesh/force 1.141 Step Time 30748000 61496.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47512e+03 2.38957e+04 1.78103e+04 1.88112e+02 3.51562e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60607e+04 -1.92639e+03 -2.59840e+05 6.60702e+02 -1.45161e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55168e+04 -8.96437e+04 1.08184e+06 2.97158e+02 4.44772e+02 Constr. rmsd 3.04905e-06 DD step 30748999 vol min/aver 0.345 load imb.: force 10.6% pme mesh/force 1.084 Step Time 30749000 61498.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.80253e+03 2.40278e+04 1.79462e+04 2.12615e+02 3.44934e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60327e+04 -2.30008e+03 -2.59089e+05 6.16388e+02 -1.44301e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48333e+04 -8.94678e+04 1.08194e+06 2.93499e+02 -5.43253e+01 Constr. rmsd 2.98999e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30749999 vol min/aver 0.340! load imb.: force 10.4% pme mesh/force 1.067 Step Time 30750000 61500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50050e+03 2.41955e+04 1.78795e+04 1.78130e+02 3.46445e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57828e+04 -2.29923e+03 -2.58726e+05 6.29557e+02 -1.44395e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59642e+04 -8.84305e+04 1.08193e+06 2.99553e+02 -2.90803e+02 Constr. rmsd 3.04370e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30750999 vol min/aver 0.340! load imb.: force 10.6% pme mesh/force 1.124 Step Time 30751000 61502.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60033e+03 2.46961e+04 1.79724e+04 1.81873e+02 3.47731e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58063e+04 -2.94401e+03 -2.57558e+05 6.39670e+02 -1.43129e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58832e+04 -8.72453e+04 1.08208e+06 2.99119e+02 -1.81622e+00 Constr. rmsd 3.08373e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 30751999 vol min/aver 0.367! load imb.: force 10.2% pme mesh/force 1.063 Step Time 30752000 61504.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45861e+03 2.47156e+04 1.78275e+04 1.57072e+02 3.40036e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62573e+04 -2.30439e+03 -2.58913e+05 6.01306e+02 -1.43800e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49148e+04 -8.88849e+04 1.08209e+06 2.93935e+02 -1.76567e+02 Constr. rmsd 2.97150e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 30752999 vol min/aver 0.364! load imb.: force 9.1% pme mesh/force 1.078 Step Time 30753000 61506.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55649e+03 2.42610e+04 1.79969e+04 1.84322e+02 3.46613e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59834e+04 -2.43607e+03 -2.58519e+05 6.55243e+02 -1.43851e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53533e+04 -8.84979e+04 1.08210e+06 2.96283e+02 2.38428e+02 Constr. rmsd 2.96487e-06 DD step 30753999 vol min/aver 0.360 load imb.: force 10.5% pme mesh/force 1.110 Step Time 30754000 61508.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32985e+03 2.44260e+04 1.82055e+04 1.56152e+02 3.33675e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57189e+04 -2.63001e+03 -2.57933e+05 6.18973e+02 -1.43771e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53574e+04 -8.84137e+04 1.08209e+06 2.96304e+02 6.37398e+01 Constr. rmsd 3.02871e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30754999 vol min/aver 0.360! load imb.: force 13.9% pme mesh/force 1.064 Step Time 30755000 61510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37031e+03 2.42821e+04 1.80219e+04 1.60723e+02 3.32722e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57741e+04 -1.44917e+03 -2.60730e+05 6.16578e+02 -1.45627e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49964e+04 -9.06302e+04 1.08229e+06 2.94373e+02 3.08944e+02 Constr. rmsd 3.00266e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 30755999 vol min/aver 0.338! load imb.: force 10.2% pme mesh/force 1.085 Step Time 30756000 61512.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47293e+03 2.45035e+04 1.79542e+04 1.86081e+02 3.35524e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58855e+04 -2.15907e+03 -2.59226e+05 6.14661e+02 -1.44414e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50156e+04 -8.93979e+04 1.08220e+06 2.94475e+02 -1.10862e+02 Constr. rmsd 2.98262e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30756999 vol min/aver 0.347! load imb.: force 9.9% pme mesh/force 1.093 Step Time 30757000 61514.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49257e+03 2.47779e+04 1.80866e+04 1.99123e+02 3.47905e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60354e+04 -2.51264e+03 -2.58552e+05 7.00872e+02 -1.43293e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49888e+04 -8.83040e+04 1.08220e+06 2.94332e+02 4.34531e+01 Constr. rmsd 3.03518e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30757999 vol min/aver 0.345! load imb.: force 12.0% pme mesh/force 1.125 Step Time 30758000 61516.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46448e+03 2.42689e+04 1.81860e+04 2.41508e+02 3.35196e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58378e+04 -2.66053e+03 -2.58599e+05 6.69553e+02 -1.44239e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46517e+04 -8.95874e+04 1.08222e+06 2.92527e+02 -1.32242e+02 Constr. rmsd 2.97228e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30758999 vol min/aver 0.345! load imb.: force 10.9% pme mesh/force 1.097 Step Time 30759000 61518.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46687e+03 2.45976e+04 1.80416e+04 1.32961e+02 3.35672e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57590e+04 -2.00411e+03 -2.58477e+05 6.33552e+02 -1.43492e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53250e+04 -8.81675e+04 1.08230e+06 2.96131e+02 -1.38322e+02 Constr. rmsd 3.04237e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30759999 vol min/aver 0.348! load imb.: force 9.9% pme mesh/force 1.073 Step Time 30760000 61520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43723e+03 2.45119e+04 1.80542e+04 1.82819e+02 3.43647e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59029e+04 -2.18453e+03 -2.58817e+05 6.31125e+02 -1.43845e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55205e+04 -8.83242e+04 1.08250e+06 2.97177e+02 1.66606e+01 Constr. rmsd 2.90782e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 30760999 vol min/aver 0.346! load imb.: force 9.4% pme mesh/force 1.091 Step Time 30761000 61522.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48861e+03 2.44659e+04 1.79299e+04 1.71797e+02 3.40435e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61094e+04 -2.19341e+03 -2.58396e+05 6.17530e+02 -1.43402e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50697e+04 -8.83327e+04 1.08242e+06 2.94765e+02 -1.70554e+02 Constr. rmsd 3.11726e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30761999 vol min/aver 0.344! load imb.: force 10.9% pme mesh/force 1.084 Step Time 30762000 61524.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51789e+03 2.44792e+04 1.79752e+04 2.39163e+02 3.45209e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57580e+04 -2.13305e+03 -2.58768e+05 6.51030e+02 -1.43828e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54311e+04 -8.83973e+04 1.08262e+06 2.96699e+02 6.94527e+01 Constr. rmsd 3.13166e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30762999 vol min/aver 0.358! load imb.: force 10.9% pme mesh/force 1.097 Step Time 30763000 61526.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47596e+03 2.39016e+04 1.81140e+04 1.97980e+02 3.41699e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60644e+04 -2.14142e+03 -2.59332e+05 6.31713e+02 -1.44670e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49157e+04 -8.97546e+04 1.08256e+06 2.93940e+02 8.98836e+01 Constr. rmsd 3.01724e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 30763999 vol min/aver 0.354! load imb.: force 8.7% pme mesh/force 1.122 Step Time 30764000 61528.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48079e+03 2.42327e+04 1.81540e+04 1.91249e+02 3.42162e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63551e+04 -2.61128e+03 -2.59105e+05 6.28947e+02 -1.44252e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54798e+04 -8.87720e+04 1.08260e+06 2.96960e+02 -3.09701e+02 Constr. rmsd 2.93330e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30764999 vol min/aver 0.347! load imb.: force 8.5% pme mesh/force 1.098 Step Time 30765000 61530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40868e+03 2.45973e+04 1.80390e+04 1.68279e+02 3.39944e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61906e+04 -2.01851e+03 -2.59309e+05 6.18390e+02 -1.43906e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55008e+04 -8.84049e+04 1.08265e+06 2.97072e+02 -1.57684e+02 Constr. rmsd 2.98099e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30765999 vol min/aver 0.346! load imb.: force 9.5% pme mesh/force 1.077 Step Time 30766000 61532.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46208e+03 2.44839e+04 1.78226e+04 2.19701e+02 3.41019e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60264e+04 -1.68136e+03 -2.59357e+05 6.44246e+02 -1.43969e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54931e+04 -8.84758e+04 1.08256e+06 2.97031e+02 2.26374e+02 Constr. rmsd 3.24377e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30766999 vol min/aver 0.340! load imb.: force 11.1% pme mesh/force 1.062 Step Time 30767000 61534.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44194e+03 2.43059e+04 1.79689e+04 1.75957e+02 3.42354e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61572e+04 -2.15387e+03 -2.59269e+05 5.91456e+02 -1.44358e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50087e+04 -8.93495e+04 1.08264e+06 2.94438e+02 -3.24725e+02 Constr. rmsd 2.97980e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30767999 vol min/aver 0.342! load imb.: force 7.0% pme mesh/force 1.122 Step Time 30768000 61536.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58881e+03 2.41495e+04 1.79194e+04 1.80829e+02 3.25596e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62281e+04 -1.43876e+03 -2.59774e+05 6.18967e+02 -1.44271e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45734e+04 -8.96975e+04 1.08262e+06 2.92108e+02 1.74833e+02 Constr. rmsd 2.99418e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30768999 vol min/aver 0.320! load imb.: force 10.0% pme mesh/force 1.091 Step Time 30769000 61538.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59879e+03 2.42535e+04 1.78780e+04 1.74744e+02 3.54485e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61293e+04 -2.20002e+03 -2.58648e+05 6.31480e+02 -1.43638e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52596e+04 -8.83781e+04 1.08264e+06 2.95781e+02 2.31715e+02 Constr. rmsd 3.04926e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30769999 vol min/aver 0.341! load imb.: force 11.0% pme mesh/force 1.119 Step Time 30770000 61540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48276e+03 2.45282e+04 1.81558e+04 1.80371e+02 3.38142e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60343e+04 -2.52231e+03 -2.58625e+05 6.37979e+02 -1.43746e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55481e+04 -8.81981e+04 1.08264e+06 2.97325e+02 -2.49454e+01 Constr. rmsd 2.97560e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30770999 vol min/aver 0.352! load imb.: force 12.4% pme mesh/force 1.128 Step Time 30771000 61542.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55165e+03 2.43108e+04 1.80822e+04 2.07231e+02 3.41263e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58102e+04 -1.73428e+03 -2.59694e+05 6.18747e+02 -1.44435e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51369e+04 -8.92978e+04 1.08264e+06 2.95125e+02 4.97100e+00 Constr. rmsd 2.99613e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30771999 vol min/aver 0.340! load imb.: force 9.3% pme mesh/force 1.112 Step Time 30772000 61544.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49658e+03 2.41595e+04 1.81307e+04 1.88638e+02 3.49981e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56991e+04 -1.99677e+03 -2.58727e+05 6.17676e+02 -1.43932e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50810e+04 -8.88512e+04 1.08267e+06 2.94825e+02 1.12491e+01 Constr. rmsd 2.96008e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30772999 vol min/aver 0.337! load imb.: force 10.1% pme mesh/force 1.105 Step Time 30773000 61546.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50260e+03 2.42963e+04 1.81664e+04 1.72294e+02 3.54758e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58859e+04 -1.50364e+03 -2.58899e+05 6.40162e+02 -1.43191e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48595e+04 -8.83318e+04 1.08278e+06 2.93640e+02 3.71884e+02 Constr. rmsd 3.15175e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30773999 vol min/aver 0.352! load imb.: force 11.0% pme mesh/force 1.076 Step Time 30774000 61548.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60405e+03 2.43882e+04 1.80330e+04 1.93609e+02 3.42812e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58595e+04 -2.23593e+03 -2.58062e+05 6.60935e+02 -1.43130e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62689e+04 -8.68612e+04 1.08272e+06 3.01184e+02 3.88412e+02 Constr. rmsd 3.05477e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30774999 vol min/aver 0.364! load imb.: force 8.6% pme mesh/force 1.107 Step Time 30775000 61550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48491e+03 2.42663e+04 1.80396e+04 2.03295e+02 3.52224e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57945e+04 -2.19436e+03 -2.58094e+05 6.57975e+02 -1.43320e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59274e+04 -8.73926e+04 1.08283e+06 2.99356e+02 1.60759e+02 Constr. rmsd 3.06988e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30775999 vol min/aver 0.351! load imb.: force 11.6% pme mesh/force 1.150 Step Time 30776000 61552.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60727e+03 2.44426e+04 1.79279e+04 1.98615e+02 3.39570e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59510e+04 -2.79012e+03 -2.57578e+05 6.35738e+02 -1.43210e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59133e+04 -8.72965e+04 1.08312e+06 2.99280e+02 2.80210e+02 Constr. rmsd 3.17954e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30776999 vol min/aver 0.338! load imb.: force 10.5% pme mesh/force 1.093 Step Time 30777000 61554.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54483e+03 2.43777e+04 1.79328e+04 1.88721e+02 3.37468e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57948e+04 -1.94271e+03 -2.58598e+05 6.39261e+02 -1.43688e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54574e+04 -8.82303e+04 1.08305e+06 2.96840e+02 2.97354e+02 Constr. rmsd 3.20676e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30777999 vol min/aver 0.352! load imb.: force 11.7% pme mesh/force 1.059 Step Time 30778000 61556.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46806e+03 2.48936e+04 1.80478e+04 1.57686e+02 3.32756e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58990e+04 -1.95319e+03 -2.59215e+05 6.19016e+02 -1.43755e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52030e+04 -8.85524e+04 1.08320e+06 2.95478e+02 1.35612e+02 Constr. rmsd 2.93890e-06 DD step 30778999 vol min/aver 0.328 load imb.: force 10.6% pme mesh/force 1.102 Step Time 30779000 61558.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51744e+03 2.43518e+04 1.80872e+04 1.29631e+02 3.41045e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57154e+04 -2.45289e+03 -2.58669e+05 6.38543e+02 -1.44272e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47065e+04 -8.95654e+04 1.08321e+06 2.92821e+02 3.59928e+00 Constr. rmsd 3.05313e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30779999 vol min/aver 0.333! load imb.: force 11.9% pme mesh/force 1.120 Step Time 30780000 61560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40603e+03 2.44766e+04 1.79169e+04 1.97386e+02 3.42015e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57368e+04 -2.15384e+03 -2.58716e+05 6.42377e+02 -1.44073e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50707e+04 -8.90027e+04 1.08318e+06 2.94770e+02 -2.33438e+02 Constr. rmsd 3.13109e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30780999 vol min/aver 0.351! load imb.: force 11.3% pme mesh/force 1.121 Step Time 30781000 61562.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71589e+03 2.48039e+04 1.79140e+04 1.69546e+02 3.32550e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59640e+04 -2.21726e+03 -2.58893e+05 5.84258e+02 -1.43633e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47832e+04 -8.88496e+04 1.08328e+06 2.93231e+02 -3.22844e+02 Constr. rmsd 2.98976e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30781999 vol min/aver 0.359! load imb.: force 8.7% pme mesh/force 1.087 Step Time 30782000 61564.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49787e+03 2.45498e+04 1.78732e+04 1.81725e+02 3.45863e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58390e+04 -2.27678e+03 -2.58873e+05 6.41913e+02 -1.44107e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55245e+04 -8.85829e+04 1.08328e+06 2.97199e+02 -1.24195e+02 Constr. rmsd 2.94374e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30782999 vol min/aver 0.350! load imb.: force 9.2% pme mesh/force 1.104 Step Time 30783000 61566.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58374e+03 2.41061e+04 1.79567e+04 2.06037e+02 3.45672e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59606e+04 -1.59445e+03 -2.59732e+05 6.06342e+02 -1.44450e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52282e+04 -8.92223e+04 1.08341e+06 2.95613e+02 3.28948e+01 Constr. rmsd 3.05050e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30783999 vol min/aver 0.351! load imb.: force 11.1% pme mesh/force 1.118 Step Time 30784000 61568.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56754e+03 2.41442e+04 1.77387e+04 1.96035e+02 3.44546e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59335e+04 -1.83821e+03 -2.59052e+05 6.41499e+02 -1.44223e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50031e+04 -8.92198e+04 1.08332e+06 2.94408e+02 4.99588e+02 Constr. rmsd 2.92445e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30784999 vol min/aver 0.370! load imb.: force 8.9% pme mesh/force 1.140 Step Time 30785000 61570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42091e+03 2.44580e+04 1.80755e+04 1.54029e+02 3.41591e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57501e+04 -2.57885e+03 -2.58384e+05 6.33272e+02 -1.44055e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55336e+04 -8.85213e+04 1.08322e+06 2.97248e+02 1.79015e+02 Constr. rmsd 2.87903e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30785999 vol min/aver 0.348! load imb.: force 9.7% pme mesh/force 1.080 Step Time 30786000 61572.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53084e+03 2.43726e+04 1.79613e+04 1.72597e+02 3.45796e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58567e+04 -1.96667e+03 -2.58927e+05 6.05724e+02 -1.43936e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56875e+04 -8.82485e+04 1.08326e+06 2.98072e+02 -2.74800e+02 Constr. rmsd 2.95967e-06 DD step 30786999 vol min/aver 0.344 load imb.: force 9.5% pme mesh/force 1.121 Step Time 30787000 61574.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56475e+03 2.44010e+04 1.81215e+04 1.99445e+02 3.38647e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58251e+04 -2.17561e+03 -2.57940e+05 6.11536e+02 -1.43006e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59190e+04 -8.70866e+04 1.08343e+06 2.99311e+02 -2.31499e+01 Constr. rmsd 3.09128e-06 DD step 30787999 vol min/aver 0.350 load imb.: force 10.7% pme mesh/force 1.102 Step Time 30788000 61576.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44387e+03 2.48714e+04 1.81718e+04 1.84048e+02 3.56747e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60157e+04 -2.18776e+03 -2.58514e+05 6.21133e+02 -1.42827e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51415e+04 -8.76852e+04 1.08339e+06 2.95149e+02 -5.56041e+01 Constr. rmsd 2.88964e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 30788999 vol min/aver 0.360! load imb.: force 9.0% pme mesh/force 1.123 Step Time 30789000 61578.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49245e+03 2.44752e+04 1.78688e+04 1.99448e+02 3.43745e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59964e+04 -2.20720e+03 -2.59294e+05 6.28982e+02 -1.44403e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45985e+04 -8.98044e+04 1.08345e+06 2.92243e+02 -4.57734e+02 Constr. rmsd 2.93392e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30789999 vol min/aver 0.361! load imb.: force 9.4% pme mesh/force 1.132 Step Time 30790000 61580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43093e+03 2.42506e+04 1.79298e+04 1.92047e+02 3.41886e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57352e+04 -2.11467e+03 -2.58320e+05 6.41852e+02 -1.43836e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56377e+04 -8.81978e+04 1.08331e+06 2.97805e+02 -4.14492e+02 Constr. rmsd 3.14003e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30790999 vol min/aver 0.343! load imb.: force 11.6% pme mesh/force 1.141 Step Time 30791000 61582.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41170e+03 2.44791e+04 1.81499e+04 2.07420e+02 3.34052e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57321e+04 -2.22474e+03 -2.58601e+05 6.43585e+02 -1.43861e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56102e+04 -8.82509e+04 1.08347e+06 2.97658e+02 -5.37060e+02 Constr. rmsd 3.08800e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30791999 vol min/aver 0.362! load imb.: force 11.2% pme mesh/force 1.117 Step Time 30792000 61584.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37175e+03 2.43241e+04 1.81296e+04 2.09105e+02 3.42912e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58999e+04 -2.24865e+03 -2.58923e+05 6.00934e+02 -1.44207e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54596e+04 -8.87478e+04 1.08357e+06 2.96852e+02 -1.95027e+02 Constr. rmsd 3.07112e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30792999 vol min/aver 0.362! load imb.: force 9.8% pme mesh/force 1.075 Step Time 30793000 61586.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61537e+03 2.44956e+04 1.80058e+04 1.78677e+02 3.43840e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60654e+04 -2.36156e+03 -2.58863e+05 6.63809e+02 -1.43761e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49281e+04 -8.88333e+04 1.08373e+06 2.94007e+02 8.47146e+01 Constr. rmsd 2.96232e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30793999 vol min/aver 0.375! load imb.: force 11.4% pme mesh/force 1.076 Step Time 30794000 61588.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52707e+03 2.40251e+04 1.79384e+04 1.91040e+02 3.33521e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59289e+04 -2.07646e+03 -2.59347e+05 6.24481e+02 -1.44853e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49797e+04 -8.98732e+04 1.08359e+06 2.94283e+02 -2.38921e+02 Constr. rmsd 3.04933e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30794999 vol min/aver 0.368! load imb.: force 13.0% pme mesh/force 1.053 Step Time 30795000 61590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51892e+03 2.46197e+04 1.81395e+04 2.12860e+02 3.32695e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60096e+04 -2.46607e+03 -2.58501e+05 6.42174e+02 -1.43498e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56615e+04 -8.78364e+04 1.08363e+06 2.97932e+02 -1.37746e+02 Constr. rmsd 3.03118e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 30795999 vol min/aver 0.353! load imb.: force 9.8% pme mesh/force 1.139 Step Time 30796000 61592.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65902e+03 2.42458e+04 1.79364e+04 1.50773e+02 3.29501e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59713e+04 -2.01165e+03 -2.58914e+05 6.04094e+02 -1.44063e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53047e+04 -8.87585e+04 1.08362e+06 2.96022e+02 -6.87990e+02 Constr. rmsd 3.00684e-06 DD step 30796999 vol min/aver 0.360 load imb.: force 11.0% pme mesh/force 1.073 Step Time 30797000 61594.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51491e+03 2.45289e+04 1.80275e+04 1.37785e+02 3.40807e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60783e+04 -2.60464e+03 -2.58730e+05 6.85620e+02 -1.43954e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48848e+04 -8.90688e+04 1.08382e+06 2.93775e+02 -4.81443e+02 Constr. rmsd 2.86564e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 30797999 vol min/aver 0.354! load imb.: force 13.8% pme mesh/force 1.097 Step Time 30798000 61596.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55642e+03 2.45872e+04 1.80472e+04 1.94045e+02 3.45758e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61134e+04 -1.50937e+03 -2.59785e+05 6.57600e+02 -1.43681e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49826e+04 -8.86982e+04 1.08385e+06 2.94298e+02 2.39225e+02 Constr. rmsd 2.91087e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30798999 vol min/aver 0.364! load imb.: force 9.3% pme mesh/force 1.074 Step Time 30799000 61598.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48407e+03 2.43746e+04 1.80560e+04 1.97197e+02 3.34955e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63896e+04 -2.64396e+03 -2.59266e+05 6.19823e+02 -1.44440e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57854e+04 -8.86541e+04 1.08397e+06 2.98596e+02 -4.96184e+02 Constr. rmsd 2.93113e-06 DD step 30799999 vol min/aver 0.350 load imb.: force 9.4% pme mesh/force 1.119 Step Time 30800000 61600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36128e+03 2.46927e+04 1.80529e+04 1.74066e+02 3.45984e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60663e+04 -2.83469e+03 -2.58028e+05 6.54994e+02 -1.43400e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55489e+04 -8.78511e+04 1.08404e+06 2.97330e+02 1.24748e+02 Constr. rmsd 2.92758e-06 DD step 30800999 vol min/aver 0.348 load imb.: force 10.0% pme mesh/force 1.089 Step Time 30801000 61602.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63713e+03 2.42730e+04 1.78730e+04 1.88856e+02 3.39856e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62707e+04 -2.00449e+03 -2.59338e+05 6.29666e+02 -1.44071e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51476e+04 -8.89235e+04 1.08393e+06 2.95182e+02 -1.70132e+02 Constr. rmsd 3.03738e-06 DD step 30801999 vol min/aver 0.352 load imb.: force 11.6% pme mesh/force 1.100 Step Time 30802000 61604.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54332e+03 2.46631e+04 1.80372e+04 1.65592e+02 3.42383e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60344e+04 -2.69718e+03 -2.58592e+05 6.62914e+02 -1.43759e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54790e+04 -8.82801e+04 1.08404e+06 2.96956e+02 -3.36662e+02 Constr. rmsd 3.06980e-06 DD step 30802999 vol min/aver 0.369 load imb.: force 12.5% pme mesh/force 1.105 Step Time 30803000 61606.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55862e+03 2.45306e+04 1.79955e+04 1.93664e+02 3.41757e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59917e+04 -1.62197e+03 -2.59246e+05 6.01165e+02 -1.43579e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59472e+04 -8.76315e+04 1.08397e+06 2.99462e+02 3.07567e+02 Constr. rmsd 3.02720e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30803999 vol min/aver 0.349! load imb.: force 9.4% pme mesh/force 1.093 Step Time 30804000 61608.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47245e+03 2.41380e+04 1.79751e+04 1.91128e+02 3.44635e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63033e+04 -2.14890e+03 -2.58712e+05 6.25019e+02 -1.43710e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51858e+04 -8.85242e+04 1.08408e+06 2.95386e+02 -4.43230e+01 Constr. rmsd 3.10193e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 30804999 vol min/aver 0.346! load imb.: force 10.5% pme mesh/force 1.080 Step Time 30805000 61610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50397e+03 2.44713e+04 1.80686e+04 1.66409e+02 3.51969e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63413e+04 -2.69272e+03 -2.58167e+05 6.41889e+02 -1.43147e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54172e+04 -8.77294e+04 1.08409e+06 2.96625e+02 -1.61665e+02 Constr. rmsd 3.16465e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30805999 vol min/aver 0.356! load imb.: force 12.0% pme mesh/force 1.108 Step Time 30806000 61612.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52923e+03 2.46242e+04 1.79560e+04 1.79497e+02 3.44487e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60978e+04 -2.30560e+03 -2.58008e+05 6.42607e+02 -1.42840e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59913e+04 -8.68486e+04 1.08401e+06 2.99698e+02 3.14418e+02 Constr. rmsd 2.95915e-06 DD step 30806999 vol min/aver 0.355 load imb.: force 9.0% pme mesh/force 1.109 Step Time 30807000 61614.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56287e+03 2.44375e+04 1.79744e+04 1.79633e+02 3.42010e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61446e+04 -2.15255e+03 -2.58745e+05 6.16523e+02 -1.43562e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52116e+04 -8.83505e+04 1.08400e+06 2.95524e+02 1.03723e+02 Constr. rmsd 3.03722e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 30807999 vol min/aver 0.342! load imb.: force 11.0% pme mesh/force 1.109 Step Time 30808000 61616.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62840e+03 2.45373e+04 1.78424e+04 1.64721e+02 3.41874e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63039e+04 -2.35610e+03 -2.58430e+05 6.16216e+02 -1.43274e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52749e+04 -8.79994e+04 1.08412e+06 2.95863e+02 -3.71785e+02 Constr. rmsd 2.90716e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 30808999 vol min/aver 0.343! load imb.: force 12.1% pme mesh/force 1.079 Step Time 30809000 61618.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45464e+03 2.43085e+04 1.78535e+04 1.84746e+02 3.41327e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61471e+04 -2.15628e+03 -2.58941e+05 6.30534e+02 -1.44105e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57316e+04 -8.83736e+04 1.08419e+06 2.98308e+02 -1.51855e+02 Constr. rmsd 3.06563e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30809999 vol min/aver 0.368! load imb.: force 9.3% pme mesh/force 1.117 Step Time 30810000 61620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62131e+03 2.41762e+04 1.79411e+04 1.99263e+02 3.42298e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61996e+04 -1.92614e+03 -2.59419e+05 6.06862e+02 -1.44178e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53663e+04 -8.88116e+04 1.08418e+06 2.96352e+02 -1.40283e+02 Constr. rmsd 3.02475e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30810999 vol min/aver 0.347! load imb.: force 11.2% pme mesh/force 1.086 Step Time 30811000 61622.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46585e+03 2.48021e+04 1.77080e+04 2.12561e+02 3.39657e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63185e+04 -1.22559e+03 -2.59904e+05 6.69411e+02 -1.43557e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52801e+04 -8.82765e+04 1.08441e+06 2.95891e+02 8.62095e+02 Constr. rmsd 2.99876e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30811999 vol min/aver 0.344! load imb.: force 13.9% pme mesh/force 1.103 Step Time 30812000 61624.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54328e+03 2.43532e+04 1.78522e+04 1.75315e+02 3.53551e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64915e+04 -2.56987e+03 -2.58857e+05 6.17574e+02 -1.43858e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54149e+04 -8.84430e+04 1.08444e+06 2.96613e+02 9.18604e+01 Constr. rmsd 2.98599e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 30812999 vol min/aver 0.344! load imb.: force 10.9% pme mesh/force 1.099 Step Time 30813000 61626.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47003e+03 2.39064e+04 1.80130e+04 1.88897e+02 3.48006e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63207e+04 -2.74278e+03 -2.58640e+05 6.28702e+02 -1.44375e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57956e+04 -8.85796e+04 1.08438e+06 2.98650e+02 -4.53320e+01 Constr. rmsd 3.11799e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30813999 vol min/aver 0.337! load imb.: force 11.7% pme mesh/force 1.111 Step Time 30814000 61628.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45356e+03 2.40638e+04 1.76642e+04 1.89700e+02 3.49556e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61168e+04 -1.73740e+03 -2.59440e+05 6.31650e+02 -1.44562e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58870e+04 -8.86751e+04 1.08431e+06 2.99139e+02 2.94620e+02 Constr. rmsd 3.15086e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 30814999 vol min/aver 0.347! load imb.: force 9.7% pme mesh/force 1.084 Step Time 30815000 61630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54451e+03 2.41620e+04 1.79098e+04 1.97961e+02 3.47578e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62920e+04 -2.49487e+03 -2.58368e+05 6.20205e+02 -1.43661e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50971e+04 -8.85634e+04 1.08435e+06 2.94911e+02 -1.69471e+02 Constr. rmsd 3.02350e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30815999 vol min/aver 0.345! load imb.: force 11.0% pme mesh/force 1.108 Step Time 30816000 61632.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46118e+03 2.42126e+04 1.77211e+04 1.77186e+02 3.36250e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63706e+04 -2.14341e+03 -2.58828e+05 5.95781e+02 -1.44070e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51389e+04 -8.89313e+04 1.08443e+06 2.95135e+02 -5.12106e+01 Constr. rmsd 2.98264e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30816999 vol min/aver 0.354! load imb.: force 11.1% pme mesh/force 1.035 Step Time 30817000 61634.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44105e+03 2.42618e+04 1.77811e+04 1.72501e+02 3.51671e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63271e+04 -2.20899e+03 -2.58288e+05 6.54514e+02 -1.43342e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58360e+04 -8.75065e+04 1.08440e+06 2.98866e+02 4.57294e+01 Constr. rmsd 3.16413e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 30817999 vol min/aver 0.344! load imb.: force 9.3% pme mesh/force 1.089 Step Time 30818000 61636.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44701e+03 2.39763e+04 1.79065e+04 1.91942e+02 3.40259e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61275e+04 -2.68858e+03 -2.58226e+05 6.52754e+02 -1.44210e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49620e+04 -8.92478e+04 1.08451e+06 2.94188e+02 -4.27967e+02 Constr. rmsd 2.99525e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30818999 vol min/aver 0.356! load imb.: force 9.4% pme mesh/force 1.106 Step Time 30819000 61638.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51565e+03 2.44378e+04 1.81192e+04 1.69662e+02 3.41782e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64891e+04 -2.17460e+03 -2.59167e+05 6.46650e+02 -1.43545e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50279e+04 -8.85175e+04 1.08460e+06 2.94541e+02 -1.01550e+02 Constr. rmsd 2.97031e-06 DD step 30819999 vol min/aver 0.350 load imb.: force 8.6% pme mesh/force 1.117 Step Time 30820000 61640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46864e+03 2.43899e+04 1.79600e+04 1.66538e+02 3.33683e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60410e+04 -2.22077e+03 -2.59070e+05 6.15032e+02 -1.44313e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54640e+04 -8.88487e+04 1.08480e+06 2.96875e+02 -9.53051e-01 Constr. rmsd 3.08249e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30820999 vol min/aver 0.339! load imb.: force 11.2% pme mesh/force 1.097 Step Time 30821000 61642.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50107e+03 2.42220e+04 1.79798e+04 1.73868e+02 3.42719e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62351e+04 -2.40983e+03 -2.59229e+05 6.24316e+02 -1.44475e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46287e+04 -8.98466e+04 1.08483e+06 2.92404e+02 -3.54846e+02 Constr. rmsd 3.00604e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30821999 vol min/aver 0.349! load imb.: force 9.9% pme mesh/force 1.082 Step Time 30822000 61644.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55011e+03 2.40559e+04 1.78262e+04 1.77216e+02 3.37452e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61387e+04 -2.23618e+03 -2.59233e+05 6.52119e+02 -1.44695e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50533e+04 -8.96413e+04 1.08480e+06 2.94677e+02 -3.04105e+02 Constr. rmsd 2.95917e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 30822999 vol min/aver 0.348! load imb.: force 13.2% pme mesh/force 1.099 Step Time 30823000 61646.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55193e+03 2.44072e+04 1.80043e+04 1.87648e+02 3.45642e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65034e+04 -2.26168e+03 -2.59103e+05 6.00992e+02 -1.43653e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55775e+04 -8.80757e+04 1.08478e+06 2.97483e+02 2.56390e+02 Constr. rmsd 3.10034e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 30823999 vol min/aver 0.339! load imb.: force 8.2% pme mesh/force 1.076 Step Time 30824000 61648.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70371e+03 2.40222e+04 1.79610e+04 1.62020e+02 3.58534e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63919e+04 -2.37385e+03 -2.59208e+05 6.33994e+02 -1.44122e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54527e+04 -8.86694e+04 1.08489e+06 2.96815e+02 -4.09412e+01 Constr. rmsd 2.99106e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30824999 vol min/aver 0.332! load imb.: force 8.5% pme mesh/force 1.090 Step Time 30825000 61650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48245e+03 2.43982e+04 1.80378e+04 1.61197e+02 3.44645e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64369e+04 -2.41561e+03 -2.59103e+05 6.47571e+02 -1.43908e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52458e+04 -8.86622e+04 1.08486e+06 2.95707e+02 -1.75269e+01 Constr. rmsd 2.93818e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30825999 vol min/aver 0.376! load imb.: force 11.6% pme mesh/force 1.082 Step Time 30826000 61652.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46812e+03 2.44424e+04 1.82275e+04 1.91495e+02 3.47914e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61353e+04 -2.42052e+03 -2.58298e+05 6.49641e+02 -1.43125e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60849e+04 -8.70396e+04 1.08495e+06 3.00199e+02 -1.11833e+02 Constr. rmsd 3.18007e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30826999 vol min/aver 0.335! load imb.: force 12.8% pme mesh/force 1.073 Step Time 30827000 61654.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53759e+03 2.48326e+04 1.81734e+04 1.98245e+02 3.40515e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61752e+04 -1.87972e+03 -2.59292e+05 5.85507e+02 -1.43264e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58942e+04 -8.73695e+04 1.08490e+06 2.99178e+02 -5.95961e+02 Constr. rmsd 2.97398e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30827999 vol min/aver 0.326! load imb.: force 9.8% pme mesh/force 1.096 Step Time 30828000 61656.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38620e+03 2.45692e+04 1.80644e+04 2.18916e+02 3.33807e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59976e+04 -2.47483e+03 -2.58080e+05 6.28648e+02 -1.43352e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50587e+04 -8.82936e+04 1.08484e+06 2.94706e+02 -1.97647e+02 Constr. rmsd 2.90452e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 30828999 vol min/aver 0.324! load imb.: force 9.6% pme mesh/force 1.107 Step Time 30829000 61658.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47464e+03 2.45007e+04 1.80534e+04 1.96685e+02 3.39248e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61834e+04 -2.29979e+03 -2.58087e+05 6.00822e+02 -1.42984e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50719e+04 -8.79124e+04 1.08481e+06 2.94777e+02 -6.88731e-01 Constr. rmsd 3.10890e-06 DD step 30829999 vol min/aver 0.332 load imb.: force 8.8% pme mesh/force 1.102 Step Time 30830000 61660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36847e+03 2.44458e+04 1.80403e+04 1.07213e+02 3.45195e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59660e+04 -2.42968e+03 -2.58332e+05 6.28578e+02 -1.43753e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51511e+04 -8.86024e+04 1.08494e+06 2.95200e+02 1.03195e+02 Constr. rmsd 3.16357e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30830999 vol min/aver 0.327! load imb.: force 12.2% pme mesh/force 1.046 Step Time 30831000 61662.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53420e+03 2.41115e+04 1.80155e+04 2.02764e+02 3.36157e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56986e+04 -2.49842e+03 -2.58374e+05 6.48581e+02 -1.44299e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58320e+04 -8.84674e+04 1.08500e+06 2.98845e+02 -4.07302e+02 Constr. rmsd 2.92677e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 30831999 vol min/aver 0.337! load imb.: force 10.1% pme mesh/force 1.029 Step Time 30832000 61664.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40020e+03 2.44527e+04 1.80682e+04 1.93508e+02 3.41956e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60311e+04 -2.30528e+03 -2.58558e+05 6.20902e+02 -1.43677e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58495e+04 -8.78278e+04 1.08497e+06 2.98938e+02 -8.21814e+01 Constr. rmsd 3.15315e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30832999 vol min/aver 0.343! load imb.: force 9.9% pme mesh/force 1.080 Step Time 30833000 61666.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53045e+03 2.45325e+04 1.79960e+04 1.94856e+02 3.43623e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59620e+04 -2.14909e+03 -2.58960e+05 6.44073e+02 -1.43813e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52492e+04 -8.85636e+04 1.08526e+06 2.95725e+02 1.21345e+02 Constr. rmsd 3.06201e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30833999 vol min/aver 0.355! load imb.: force 9.9% pme mesh/force 1.078 Step Time 30834000 61668.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54744e+03 2.45371e+04 1.81423e+04 2.32503e+02 3.46847e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57488e+04 -1.86959e+03 -2.58829e+05 6.03366e+02 -1.43418e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55193e+04 -8.78990e+04 1.08527e+06 2.97171e+02 2.87446e+02 Constr. rmsd 3.15319e-06 DD step 30834999 vol min/aver 0.352 load imb.: force 12.5% pme mesh/force 1.095 Step Time 30835000 61670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43985e+03 2.43569e+04 1.80259e+04 1.51551e+02 3.44182e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61167e+04 -2.98572e+03 -2.58283e+05 6.23151e+02 -1.44113e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48341e+04 -8.92787e+04 1.08531e+06 2.93504e+02 9.59343e+01 Constr. rmsd 2.90478e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30835999 vol min/aver 0.343! load imb.: force 11.1% pme mesh/force 1.063 Step Time 30836000 61672.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55749e+03 2.43608e+04 1.79729e+04 2.07689e+02 3.45727e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58970e+04 -2.43852e+03 -2.58922e+05 6.51908e+02 -1.44255e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50128e+04 -8.92426e+04 1.08551e+06 2.94460e+02 -6.31234e+01 Constr. rmsd 3.01030e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30836999 vol min/aver 0.331! load imb.: force 11.4% pme mesh/force 1.050 Step Time 30837000 61674.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35432e+03 2.41459e+04 1.79266e+04 1.92817e+02 3.59216e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56484e+04 -2.17272e+03 -2.58912e+05 6.29658e+02 -1.44595e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52458e+04 -8.93488e+04 1.08554e+06 2.95707e+02 3.57200e+02 Constr. rmsd 3.06027e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30837999 vol min/aver 0.321! load imb.: force 12.8% pme mesh/force 1.061 Step Time 30838000 61676.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60754e+03 2.40666e+04 1.80770e+04 1.68769e+02 3.38400e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56952e+04 -2.52601e+03 -2.58992e+05 6.25139e+02 -1.44893e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47633e+04 -9.01300e+04 1.08540e+06 2.93124e+02 -9.39928e+01 Constr. rmsd 2.85687e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30838999 vol min/aver 0.286! load imb.: force 12.0% pme mesh/force 1.059 Step Time 30839000 61678.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46252e+03 2.44164e+04 1.80976e+04 1.76484e+02 3.49597e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58116e+04 -2.10893e+03 -2.58782e+05 6.45648e+02 -1.43785e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56371e+04 -8.81479e+04 1.08532e+06 2.97802e+02 2.51174e+02 Constr. rmsd 3.01667e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30839999 vol min/aver 0.307! load imb.: force 11.5% pme mesh/force 1.102 Step Time 30840000 61680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56496e+03 2.41552e+04 1.80154e+04 1.71178e+02 3.36567e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57192e+04 -1.87857e+03 -2.59601e+05 6.32410e+02 -1.44855e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50449e+04 -8.98105e+04 1.08529e+06 2.94632e+02 9.09338e+01 Constr. rmsd 2.97888e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30840999 vol min/aver 0.315! load imb.: force 11.3% pme mesh/force 1.049 Step Time 30841000 61682.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41669e+03 2.41224e+04 1.77842e+04 1.76785e+02 3.41136e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58095e+04 -1.51479e+03 -2.60116e+05 6.25278e+02 -1.45284e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51010e+04 -9.01831e+04 1.08535e+06 2.94932e+02 2.17593e+02 Constr. rmsd 2.99548e-06 DD step 30841999 vol min/aver 0.328 load imb.: force 8.6% pme mesh/force 1.082 Step Time 30842000 61684.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45391e+03 2.40909e+04 1.80682e+04 1.72206e+02 3.41788e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57545e+04 -1.46852e+03 -2.60009e+05 6.23628e+02 -1.44897e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52958e+04 -8.96009e+04 1.08561e+06 2.95975e+02 3.77124e+02 Constr. rmsd 3.03206e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30842999 vol min/aver 0.343! load imb.: force 9.4% pme mesh/force 1.080 Step Time 30843000 61686.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70255e+03 2.47050e+04 1.78797e+04 1.92976e+02 3.36886e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56694e+04 -2.46603e+03 -2.58366e+05 6.34971e+02 -1.43678e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61834e+04 -8.74951e+04 1.08559e+06 3.00726e+02 -5.05318e+02 Constr. rmsd 3.13053e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30843999 vol min/aver 0.331! load imb.: force 9.9% pme mesh/force 1.040 Step Time 30844000 61688.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48528e+03 2.41212e+04 1.79068e+04 1.90500e+02 3.43789e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57251e+04 -1.55981e+03 -2.59540e+05 6.58336e+02 -1.44575e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44484e+04 -9.01264e+04 1.08558e+06 2.91439e+02 9.46107e+01 Constr. rmsd 2.96536e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 30844999 vol min/aver 0.359! load imb.: force 8.7% pme mesh/force 1.084 Step Time 30845000 61690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49301e+03 2.39501e+04 1.79885e+04 1.73879e+02 3.36326e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57708e+04 -2.14180e+03 -2.59363e+05 6.37675e+02 -1.45127e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55026e+04 -8.96247e+04 1.08561e+06 2.97082e+02 2.70641e+02 Constr. rmsd 2.98813e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30845999 vol min/aver 0.357! load imb.: force 10.1% pme mesh/force 1.073 Step Time 30846000 61692.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48967e+03 2.42114e+04 1.79614e+04 1.89512e+02 3.47909e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58540e+04 -2.06443e+03 -2.59443e+05 6.33747e+02 -1.44688e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51672e+04 -8.95212e+04 1.08560e+06 2.95287e+02 4.01586e+01 Constr. rmsd 2.86790e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30846999 vol min/aver 0.340! load imb.: force 9.9% pme mesh/force 1.053 Step Time 30847000 61694.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41400e+03 2.42029e+04 1.78989e+04 1.82298e+02 3.44269e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60821e+04 -1.94660e+03 -2.59715e+05 6.42172e+02 -1.44797e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52305e+04 -8.95661e+04 1.08560e+06 2.95625e+02 2.40792e+02 Constr. rmsd 2.93518e-06 DD step 30847999 vol min/aver 0.352 load imb.: force 8.8% pme mesh/force 1.093 Step Time 30848000 61696.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55764e+03 2.44336e+04 1.79505e+04 1.72829e+02 3.42963e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60497e+04 -2.65261e+03 -2.58815e+05 6.21447e+02 -1.44252e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49911e+04 -8.92607e+04 1.08573e+06 2.94344e+02 1.15582e+02 Constr. rmsd 3.01723e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30848999 vol min/aver 0.351! load imb.: force 14.2% pme mesh/force 1.068 Step Time 30849000 61698.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33778e+03 2.41149e+04 1.79202e+04 1.66117e+02 3.40080e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59229e+04 -2.06314e+03 -2.59436e+05 5.99213e+02 -1.45038e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50863e+04 -8.99512e+04 1.08583e+06 2.94854e+02 -1.06321e+02 Constr. rmsd 3.01576e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30849999 vol min/aver 0.339! load imb.: force 8.5% pme mesh/force 1.080 Step Time 30850000 61700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56202e+03 2.41920e+04 1.80607e+04 1.84745e+02 3.47980e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61745e+04 -2.37690e+03 -2.59092e+05 6.46514e+02 -1.44169e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59348e+04 -8.82342e+04 1.08587e+06 2.99395e+02 1.91546e+02 Constr. rmsd 3.02895e-06 DD step 30850999 vol min/aver 0.343 load imb.: force 10.2% pme mesh/force 1.132 Step Time 30851000 61702.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57950e+03 2.48203e+04 1.77655e+04 1.98614e+02 3.34435e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59526e+04 -2.95456e+03 -2.57327e+05 6.50325e+02 -1.42970e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57604e+04 -8.72099e+04 1.08564e+06 2.98462e+02 -2.13137e+02 Constr. rmsd 3.09836e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30851999 vol min/aver 0.331! load imb.: force 15.8% pme mesh/force 1.024 Step Time 30852000 61704.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48192e+03 2.42171e+04 1.79510e+04 2.16992e+02 3.46637e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62350e+04 -2.81055e+03 -2.58084e+05 6.19995e+02 -1.43706e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53983e+04 -8.83078e+04 1.08557e+06 2.96524e+02 -4.10446e+02 Constr. rmsd 2.98577e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30852999 vol min/aver 0.342! load imb.: force 9.5% pme mesh/force 1.082 Step Time 30853000 61706.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49847e+03 2.44458e+04 1.78686e+04 2.18408e+02 3.41431e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58119e+04 -1.97812e+03 -2.58306e+05 6.38369e+02 -1.43388e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51734e+04 -8.82151e+04 1.08570e+06 2.95320e+02 5.38322e+01 Constr. rmsd 2.95947e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 30853999 vol min/aver 0.346! load imb.: force 9.4% pme mesh/force 1.085 Step Time 30854000 61708.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45885e+03 2.47518e+04 1.82245e+04 1.91996e+02 3.38469e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58560e+04 -2.35706e+03 -2.58298e+05 6.19847e+02 -1.43167e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48599e+04 -8.83071e+04 1.08576e+06 2.93642e+02 -2.84373e+02 Constr. rmsd 2.76001e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30854999 vol min/aver 0.358! load imb.: force 12.7% pme mesh/force 1.037 Step Time 30855000 61710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48805e+03 2.45796e+04 1.80853e+04 1.95385e+02 3.48353e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59677e+04 -1.51605e+03 -2.59949e+05 6.39316e+02 -1.44026e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49692e+04 -8.90567e+04 1.08594e+06 2.94227e+02 3.06220e+02 Constr. rmsd 2.89907e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 30855999 vol min/aver 0.353! load imb.: force 10.0% pme mesh/force 1.068 Step Time 30856000 61712.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33142e+03 2.45694e+04 1.80269e+04 2.16774e+02 3.50291e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58462e+04 -2.00485e+03 -2.58772e+05 6.78177e+02 -1.43605e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49165e+04 -8.86889e+04 1.08588e+06 2.93944e+02 4.18053e+02 Constr. rmsd 2.95840e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30856999 vol min/aver 0.354! load imb.: force 10.1% pme mesh/force 1.088 Step Time 30857000 61714.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57622e+03 2.42351e+04 1.79566e+04 1.52877e+02 3.44017e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60993e+04 -1.94855e+03 -2.59576e+05 6.45287e+02 -1.44419e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56171e+04 -8.88022e+04 1.08592e+06 2.97695e+02 -4.01962e+02 Constr. rmsd 3.02478e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30857999 vol min/aver 0.351! load imb.: force 8.9% pme mesh/force 1.083 Step Time 30858000 61716.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53336e+03 2.45472e+04 1.80842e+04 1.61585e+02 3.40482e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58402e+04 -1.53642e+03 -2.59389e+05 6.24688e+02 -1.43729e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57072e+04 -8.80218e+04 1.08588e+06 2.98177e+02 1.15553e+02 Constr. rmsd 2.98747e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 30858999 vol min/aver 0.362! load imb.: force 12.7% pme mesh/force 1.055 Step Time 30859000 61718.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64221e+03 2.43140e+04 1.79745e+04 1.72857e+02 3.44343e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62890e+04 -2.44888e+03 -2.59173e+05 6.10842e+02 -1.44175e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53109e+04 -8.88645e+04 1.08605e+06 2.96056e+02 -1.65770e+02 Constr. rmsd 3.02695e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 30859999 vol min/aver 0.359! load imb.: force 13.8% pme mesh/force 1.083 Step Time 30860000 61720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42462e+03 2.45112e+04 1.79810e+04 2.06642e+02 3.42457e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59857e+04 -2.34453e+03 -2.59352e+05 5.95733e+02 -1.44567e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46079e+04 -8.99590e+04 1.08623e+06 2.92293e+02 1.58603e+02 Constr. rmsd 3.06371e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30860999 vol min/aver 0.343! load imb.: force 9.9% pme mesh/force 1.050 Step Time 30861000 61722.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51803e+03 2.37408e+04 1.78789e+04 1.89325e+02 3.33854e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61920e+04 -1.78421e+03 -2.59979e+05 5.94081e+02 -1.45312e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57276e+04 -8.95841e+04 1.08620e+06 2.98286e+02 1.52706e+02 Constr. rmsd 3.05310e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 30861999 vol min/aver 0.331! load imb.: force 10.1% pme mesh/force 1.090 Step Time 30862000 61724.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42650e+03 2.43830e+04 1.78256e+04 1.54124e+02 3.46865e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63431e+04 -1.41782e+03 -2.60543e+05 6.24848e+02 -1.44735e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51985e+04 -8.95364e+04 1.08631e+06 2.95454e+02 3.83307e+01 Constr. rmsd 2.92411e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 30862999 vol min/aver 0.362! load imb.: force 10.0% pme mesh/force 1.084 Step Time 30863000 61726.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39278e+03 2.41297e+04 1.78812e+04 2.02074e+02 3.48343e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64023e+04 -1.74887e+03 -2.60253e+05 6.26681e+02 -1.44884e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46914e+04 -9.01922e+04 1.08634e+06 2.92740e+02 1.22600e+02 Constr. rmsd 2.89555e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30863999 vol min/aver 0.363! load imb.: force 11.9% pme mesh/force 1.073 Step Time 30864000 61728.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50456e+03 2.42785e+04 1.80642e+04 1.54230e+02 3.47381e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61489e+04 -1.96402e+03 -2.59964e+05 6.08704e+02 -1.44695e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44661e+04 -9.02293e+04 1.08650e+06 2.91534e+02 2.47081e+02 Constr. rmsd 3.08865e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30864999 vol min/aver 0.330! load imb.: force 11.8% pme mesh/force 1.036 Step Time 30865000 61730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57187e+03 2.43792e+04 1.79786e+04 2.19053e+02 3.54369e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63830e+04 -2.63204e+03 -2.59458e+05 5.81738e+02 -1.44433e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55821e+04 -8.88505e+04 1.08644e+06 2.97508e+02 1.44857e+01 Constr. rmsd 3.04793e-06 DD step 30865999 vol min/aver 0.313 load imb.: force 11.4% pme mesh/force 1.059 Step Time 30866000 61732.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51891e+03 2.45042e+04 1.80470e+04 2.01197e+02 3.50393e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64221e+04 -2.34387e+03 -2.59455e+05 6.08949e+02 -1.43992e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57031e+04 -8.82892e+04 1.08659e+06 2.98155e+02 -2.74797e+02 Constr. rmsd 2.96904e-06 DD step 30866999 vol min/aver 0.344 load imb.: force 10.1% pme mesh/force 1.050 Step Time 30867000 61734.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51186e+03 2.43987e+04 1.80430e+04 1.67744e+02 3.44135e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60975e+04 -2.40412e+03 -2.59162e+05 6.22810e+02 -1.44283e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46615e+04 -8.96218e+04 1.08659e+06 2.92580e+02 3.59521e+02 Constr. rmsd 2.90490e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30867999 vol min/aver 0.349! load imb.: force 12.5% pme mesh/force 1.105 Step Time 30868000 61736.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48806e+03 2.47025e+04 1.80959e+04 1.68967e+02 3.40034e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59883e+04 -1.89417e+03 -2.59487e+05 6.51459e+02 -1.43885e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48090e+04 -8.90762e+04 1.08659e+06 2.93369e+02 -1.06497e+02 Constr. rmsd 3.03642e-06 DD step 30868999 vol min/aver 0.339 load imb.: force 9.1% pme mesh/force 1.069 Step Time 30869000 61738.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48742e+03 2.45139e+04 1.81430e+04 1.69189e+02 3.37225e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61577e+04 -2.57571e+03 -2.59338e+05 6.49662e+02 -1.44420e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61679e+04 -8.82524e+04 1.08657e+06 3.00643e+02 1.41099e+02 Constr. rmsd 3.14031e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30869999 vol min/aver 0.330! load imb.: force 10.9% pme mesh/force 1.086 Step Time 30870000 61740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56917e+03 2.44663e+04 1.79697e+04 2.03133e+02 3.35910e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61421e+04 -2.22404e+03 -2.58547e+05 6.40145e+02 -1.43421e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54463e+04 -8.79749e+04 1.08656e+06 2.96781e+02 1.21929e+01 Constr. rmsd 3.04572e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30870999 vol min/aver 0.305! load imb.: force 10.7% pme mesh/force 1.066 Step Time 30871000 61742.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44322e+03 2.42462e+04 1.78935e+04 1.86316e+02 3.48607e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61226e+04 -2.35096e+03 -2.58807e+05 6.12532e+02 -1.44167e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59827e+04 -8.81843e+04 1.08653e+06 2.99652e+02 -9.87975e+01 Constr. rmsd 3.04880e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30871999 vol min/aver 0.310! load imb.: force 12.1% pme mesh/force 1.086 Step Time 30872000 61744.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39600e+03 2.40837e+04 1.80555e+04 1.72325e+02 3.43265e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59526e+04 -2.91421e+03 -2.58385e+05 6.70026e+02 -1.44536e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60776e+04 -8.84587e+04 1.08666e+06 3.00160e+02 -2.25963e+02 Constr. rmsd 2.99752e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30872999 vol min/aver 0.308! load imb.: force 10.1% pme mesh/force 1.047 Step Time 30873000 61746.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28967e+03 2.42737e+04 1.78945e+04 1.62653e+02 3.40673e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61190e+04 -2.75354e+03 -2.58839e+05 6.26637e+02 -1.44819e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49524e+04 -8.98669e+04 1.08673e+06 2.94137e+02 -1.04781e+02 Constr. rmsd 3.11786e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30873999 vol min/aver 0.328! load imb.: force 9.2% pme mesh/force 1.115 Step Time 30874000 61748.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62738e+03 2.43769e+04 1.79148e+04 1.89270e+02 3.49096e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60471e+04 -1.76757e+03 -2.59460e+05 6.65020e+02 -1.43916e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52042e+04 -8.87120e+04 1.08677e+06 2.95485e+02 5.72062e+02 Constr. rmsd 3.04709e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30874999 vol min/aver 0.333! load imb.: force 9.9% pme mesh/force 1.085 Step Time 30875000 61750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35113e+03 2.46790e+04 1.80363e+04 1.77960e+02 3.40361e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60403e+04 -2.16663e+03 -2.59321e+05 6.30153e+02 -1.44169e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52479e+04 -8.89215e+04 1.08682e+06 2.95719e+02 -1.58509e+02 Constr. rmsd 2.88539e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30875999 vol min/aver 0.334! load imb.: force 10.9% pme mesh/force 1.091 Step Time 30876000 61752.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56146e+03 2.41480e+04 1.79346e+04 1.92921e+02 3.30234e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59001e+04 -2.40710e+03 -2.58902e+05 6.23017e+02 -1.44646e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49392e+04 -8.97072e+04 1.08681e+06 2.94066e+02 -2.43048e+02 Constr. rmsd 2.96653e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 30876999 vol min/aver 0.334! load imb.: force 11.2% pme mesh/force 1.066 Step Time 30877000 61754.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51973e+03 2.42699e+04 1.79394e+04 1.94568e+02 3.47648e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59981e+04 -1.95754e+03 -2.58930e+05 6.49305e+02 -1.43840e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54146e+04 -8.84254e+04 1.08673e+06 2.96611e+02 9.18230e+01 Constr. rmsd 3.12023e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30877999 vol min/aver 0.341! load imb.: force 10.3% pme mesh/force 1.088 Step Time 30878000 61756.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32473e+03 2.45080e+04 1.78457e+04 1.48338e+02 3.48092e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62130e+04 -2.16059e+03 -2.59538e+05 6.58096e+02 -1.44520e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54321e+04 -8.90877e+04 1.08696e+06 2.96704e+02 -1.25549e+02 Constr. rmsd 2.94982e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 30878999 vol min/aver 0.332! load imb.: force 10.5% pme mesh/force 1.119 Step Time 30879000 61758.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51651e+03 2.42334e+04 1.79243e+04 2.03127e+02 3.39770e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60153e+04 -2.79577e+03 -2.58232e+05 6.69869e+02 -1.44068e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56266e+04 -8.84413e+04 1.08680e+06 2.97746e+02 1.31491e+02 Constr. rmsd 3.08609e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 30879999 vol min/aver 0.334! load imb.: force 11.7% pme mesh/force 1.080 Step Time 30880000 61760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33933e+03 2.40175e+04 1.78465e+04 2.29440e+02 3.31940e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55905e+04 -2.18307e+03 -2.58437e+05 6.06961e+02 -1.44670e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45429e+04 -9.01272e+04 1.08677e+06 2.91945e+02 -2.40409e+02 Constr. rmsd 2.97850e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30880999 vol min/aver 0.352! load imb.: force 8.5% pme mesh/force 1.088 Step Time 30881000 61762.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53405e+03 2.43171e+04 1.79106e+04 1.79213e+02 3.43330e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57009e+04 -2.50017e+03 -2.58177e+05 6.52335e+02 -1.43950e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50640e+04 -8.88858e+04 1.08676e+06 2.94734e+02 -3.15470e+02 Constr. rmsd 3.10372e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 30881999 vol min/aver 0.349! load imb.: force 12.3% pme mesh/force 1.075 Step Time 30882000 61764.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56041e+03 2.44514e+04 1.78721e+04 1.92007e+02 3.48135e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59596e+04 -2.35507e+03 -2.58970e+05 6.36066e+02 -1.44172e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52549e+04 -8.89176e+04 1.08696e+06 2.95756e+02 2.53560e+02 Constr. rmsd 3.00787e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30882999 vol min/aver 0.356! load imb.: force 8.8% pme mesh/force 1.085 Step Time 30883000 61766.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48325e+03 2.45626e+04 1.77167e+04 2.09145e+02 3.34939e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58579e+04 -2.27815e+03 -2.59043e+05 6.07716e+02 -1.44534e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56774e+04 -8.88569e+04 1.08711e+06 2.98017e+02 -2.21469e+02 Constr. rmsd 3.06045e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30883999 vol min/aver 0.346! load imb.: force 10.4% pme mesh/force 1.076 Step Time 30884000 61768.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56873e+03 2.43803e+04 1.80521e+04 1.86806e+02 3.42000e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60626e+04 -2.39791e+03 -2.59145e+05 6.29750e+02 -1.44243e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52178e+04 -8.90248e+04 1.08718e+06 2.95557e+02 -9.24844e+01 Constr. rmsd 2.94788e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30884999 vol min/aver 0.346! load imb.: force 11.8% pme mesh/force 1.065 Step Time 30885000 61770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48136e+03 2.46209e+04 1.78240e+04 1.39644e+02 3.39226e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60488e+04 -2.46997e+03 -2.58524e+05 6.47989e+02 -1.43840e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54793e+04 -8.83602e+04 1.08726e+06 2.96957e+02 1.62147e+02 Constr. rmsd 2.93962e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30885999 vol min/aver 0.349! load imb.: force 11.6% pme mesh/force 1.074 Step Time 30886000 61772.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32422e+03 2.44458e+04 1.78651e+04 1.86926e+02 3.50093e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63412e+04 -2.71532e+03 -2.58935e+05 6.71750e+02 -1.44315e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58900e+04 -8.84248e+04 1.08726e+06 2.99155e+02 5.25153e+01 Constr. rmsd 3.04537e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30886999 vol min/aver 0.343! load imb.: force 9.8% pme mesh/force 1.080 Step Time 30887000 61774.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56823e+03 2.40039e+04 1.78732e+04 1.73039e+02 3.47020e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61806e+04 -2.62358e+03 -2.58934e+05 6.37706e+02 -1.44651e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58958e+04 -8.87547e+04 1.08715e+06 2.99187e+02 -2.28441e+02 Constr. rmsd 3.03527e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30887999 vol min/aver 0.347! load imb.: force 10.3% pme mesh/force 1.088 Step Time 30888000 61776.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46459e+03 2.40763e+04 1.79297e+04 1.87356e+02 3.36481e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61098e+04 -2.17985e+03 -2.59343e+05 6.42254e+02 -1.44748e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51349e+04 -8.96129e+04 1.08726e+06 2.95114e+02 -3.65664e+02 Constr. rmsd 3.28158e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 30888999 vol min/aver 0.346! load imb.: force 12.0% pme mesh/force 1.095 Step Time 30889000 61778.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54231e+03 2.43124e+04 1.78468e+04 2.38107e+02 3.38635e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61175e+04 -2.63465e+03 -2.59458e+05 6.38650e+02 -1.45011e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48068e+04 -9.02042e+04 1.08761e+06 2.93358e+02 -2.58092e+02 Constr. rmsd 2.95296e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30889999 vol min/aver 0.348! load imb.: force 9.1% pme mesh/force 1.061 Step Time 30890000 61780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36518e+03 2.43027e+04 1.77540e+04 1.45961e+02 3.48740e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63405e+04 -2.19303e+03 -2.60198e+05 6.44087e+02 -1.45351e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43366e+04 -9.10148e+04 1.08763e+06 2.90841e+02 5.18694e+02 Constr. rmsd 2.95860e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30890999 vol min/aver 0.342! load imb.: force 11.8% pme mesh/force 1.096 Step Time 30891000 61782.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39925e+03 2.43355e+04 1.79093e+04 1.81647e+02 3.41307e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62522e+04 -1.47182e+03 -2.60872e+05 6.29225e+02 -1.45223e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50917e+04 -9.01315e+04 1.08769e+06 2.94883e+02 2.40295e+02 Constr. rmsd 2.92159e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 30891999 vol min/aver 0.330! load imb.: force 8.7% pme mesh/force 1.070 Step Time 30892000 61784.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47721e+03 2.39571e+04 1.78422e+04 1.71497e+02 3.53154e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62861e+04 -1.69858e+03 -2.59683e+05 6.45824e+02 -1.44470e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51265e+04 -8.93436e+04 1.08745e+06 2.95069e+02 4.93447e+02 Constr. rmsd 3.04963e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30892999 vol min/aver 0.341! load imb.: force 11.4% pme mesh/force 1.046 Step Time 30893000 61786.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37151e+03 2.43406e+04 1.78653e+04 2.19167e+02 3.45942e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61641e+04 -1.63571e+03 -2.59669e+05 6.59031e+02 -1.44226e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47040e+04 -8.95219e+04 1.08754e+06 2.92807e+02 4.71940e+02 Constr. rmsd 2.96493e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30893999 vol min/aver 0.320! load imb.: force 7.8% pme mesh/force 1.109 Step Time 30894000 61788.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49190e+03 2.38850e+04 1.77648e+04 2.21873e+02 3.32970e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63544e+04 -1.84593e+03 -2.60568e+05 6.47709e+02 -1.45719e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41369e+04 -9.15818e+04 1.08770e+06 2.89772e+02 9.37978e-01 Constr. rmsd 2.94802e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 30894999 vol min/aver 0.319! load imb.: force 9.3% pme mesh/force 1.104 Step Time 30895000 61790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42982e+03 2.46054e+04 1.78113e+04 2.03017e+02 3.27591e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60464e+04 -2.25674e+03 -2.59630e+05 6.10055e+02 -1.44905e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44696e+04 -9.04353e+04 1.08750e+06 2.91553e+02 -1.34187e+02 Constr. rmsd 3.05444e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30895999 vol min/aver 0.338! load imb.: force 14.1% pme mesh/force 1.086 Step Time 30896000 61792.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31677e+03 2.42049e+04 1.77717e+04 1.53899e+02 3.48361e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61241e+04 -2.16507e+03 -2.59601e+05 6.27040e+02 -1.45084e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44365e+04 -9.06473e+04 1.08757e+06 2.91375e+02 1.83892e+02 Constr. rmsd 3.00850e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30896999 vol min/aver 0.344! load imb.: force 9.2% pme mesh/force 1.062 Step Time 30897000 61794.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47640e+03 2.44386e+04 1.78263e+04 1.78150e+02 3.49459e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61270e+04 -2.19213e+03 -2.59573e+05 6.58217e+02 -1.44566e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52707e+04 -8.92955e+04 1.08768e+06 2.95840e+02 2.64195e+02 Constr. rmsd 3.04060e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30897999 vol min/aver 0.340! load imb.: force 9.2% pme mesh/force 1.101 Step Time 30898000 61796.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39125e+03 2.42687e+04 1.78390e+04 2.00472e+02 3.42053e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61818e+04 -1.80013e+03 -2.60168e+05 6.30308e+02 -1.45036e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51619e+04 -8.98744e+04 1.08777e+06 2.95258e+02 -1.33602e+01 Constr. rmsd 3.00122e-06 DD step 30898999 vol min/aver 0.353 load imb.: force 11.3% pme mesh/force 1.065 Step Time 30899000 61798.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36904e+03 2.45169e+04 1.78679e+04 2.12429e+02 3.42369e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60490e+04 -1.56745e+03 -2.60282e+05 6.48844e+02 -1.44762e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56764e+04 -8.90855e+04 1.08774e+06 2.98012e+02 1.31908e+02 Constr. rmsd 3.00893e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30899999 vol min/aver 0.352! load imb.: force 11.4% pme mesh/force 1.055 Step Time 30900000 61800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49953e+03 2.41872e+04 1.78495e+04 1.80469e+02 3.45952e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60985e+04 -2.08812e+03 -2.58981e+05 6.66862e+02 -1.44127e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43578e+04 -8.97695e+04 1.08771e+06 2.90954e+02 7.25713e+01 Constr. rmsd 2.93961e-06 DD step 30900999 vol min/aver 0.363 load imb.: force 10.9% pme mesh/force 1.083 Step Time 30901000 61802.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22728e+03 2.42949e+04 1.79636e+04 1.92738e+02 3.45024e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61154e+04 -1.90107e+03 -2.60138e+05 6.48226e+02 -1.45146e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51679e+04 -8.99785e+04 1.08780e+06 2.95291e+02 4.24021e+02 Constr. rmsd 2.83482e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30901999 vol min/aver 0.356! load imb.: force 10.6% pme mesh/force 1.096 Step Time 30902000 61804.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54290e+03 2.41072e+04 1.77647e+04 2.07121e+02 3.37701e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62631e+04 -1.79603e+03 -2.60783e+05 6.25460e+02 -1.45691e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52758e+04 -9.04153e+04 1.08779e+06 2.95868e+02 -5.11272e+01 Constr. rmsd 2.88676e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30902999 vol min/aver 0.360! load imb.: force 10.2% pme mesh/force 1.104 Step Time 30903000 61806.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54380e+03 2.41249e+04 1.79236e+04 1.79046e+02 3.46203e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61643e+04 -2.25058e+03 -2.59638e+05 6.24816e+02 -1.44866e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51530e+04 -8.97128e+04 1.08770e+06 2.95211e+02 -1.51057e+01 Constr. rmsd 3.14629e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30903999 vol min/aver 0.337! load imb.: force 12.1% pme mesh/force 1.060 Step Time 30904000 61808.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48483e+03 2.44622e+04 1.77989e+04 2.00026e+02 3.37074e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60974e+04 -1.68648e+03 -2.59883e+05 6.39081e+02 -1.44517e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57731e+04 -8.87435e+04 1.08789e+06 2.98530e+02 -4.25732e+01 Constr. rmsd 2.96805e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30904999 vol min/aver 0.363! load imb.: force 10.4% pme mesh/force 1.104 Step Time 30905000 61810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42357e+03 2.46319e+04 1.78204e+04 1.95385e+02 3.44623e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62422e+04 -1.64984e+03 -2.60125e+05 6.17390e+02 -1.44398e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54311e+04 -8.89668e+04 1.08785e+06 2.96699e+02 2.11126e+02 Constr. rmsd 3.03682e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 30905999 vol min/aver 0.347! load imb.: force 10.3% pme mesh/force 1.117 Step Time 30906000 61812.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57217e+03 2.43901e+04 1.79798e+04 1.82581e+02 3.25201e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61170e+04 -2.72456e+03 -2.58158e+05 6.64916e+02 -1.43724e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50923e+04 -8.86322e+04 1.08780e+06 2.94886e+02 -5.73832e+02 Constr. rmsd 2.97102e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30906999 vol min/aver 0.342! load imb.: force 8.8% pme mesh/force 1.108 Step Time 30907000 61814.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64238e+03 2.44940e+04 1.78998e+04 2.25181e+02 3.34065e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62058e+04 -2.45954e+03 -2.58886e+05 6.67003e+02 -1.43871e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58558e+04 -8.80150e+04 1.08794e+06 2.98972e+02 4.63421e+01 Constr. rmsd 3.08648e-06 DD step 30907999 vol min/aver 0.325 load imb.: force 12.6% pme mesh/force 1.058 Step Time 30908000 61816.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43384e+03 2.46249e+04 1.78755e+04 1.60023e+02 3.48047e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61091e+04 -2.36749e+03 -2.58694e+05 6.09414e+02 -1.43769e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50777e+04 -8.86908e+04 1.08800e+06 2.94808e+02 3.57460e+02 Constr. rmsd 2.99167e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30908999 vol min/aver 0.350! load imb.: force 9.5% pme mesh/force 1.087 Step Time 30909000 61818.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50586e+03 2.40883e+04 1.79361e+04 1.42018e+02 3.36606e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60276e+04 -1.81571e+03 -2.60109e+05 6.47290e+02 -1.45211e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46317e+04 -9.05796e+04 1.08812e+06 2.92420e+02 4.45222e+02 Constr. rmsd 3.05387e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30909999 vol min/aver 0.354! load imb.: force 10.1% pme mesh/force 1.071 Step Time 30910000 61820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39356e+03 2.46293e+04 1.79609e+04 1.73438e+02 3.39486e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61409e+04 -2.50192e+03 -2.58872e+05 6.31286e+02 -1.44049e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47106e+04 -8.93387e+04 1.08805e+06 2.92843e+02 6.56306e+01 Constr. rmsd 2.95169e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30910999 vol min/aver 0.352! load imb.: force 8.7% pme mesh/force 1.060 Step Time 30911000 61822.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70428e+03 2.41762e+04 1.78405e+04 1.89331e+02 3.52915e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62672e+04 -1.81690e+03 -2.60011e+05 6.57317e+02 -1.44464e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60591e+04 -8.84046e+04 1.08806e+06 3.00060e+02 4.24199e+02 Constr. rmsd 3.02850e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30911999 vol min/aver 0.344! load imb.: force 7.5% pme mesh/force 1.078 Step Time 30912000 61824.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53596e+03 2.47922e+04 1.79047e+04 2.15237e+02 3.35691e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59672e+04 -1.96229e+03 -2.58969e+05 6.26477e+02 -1.43533e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58103e+04 -8.77226e+04 1.08816e+06 2.98729e+02 -1.67318e+02 Constr. rmsd 3.03237e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30912999 vol min/aver 0.357! load imb.: force 12.1% pme mesh/force 1.091 Step Time 30913000 61826.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53533e+03 2.44841e+04 1.79850e+04 1.29429e+02 3.43947e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60014e+04 -2.47747e+03 -2.57920e+05 6.19756e+02 -1.43203e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56600e+04 -8.75432e+04 1.08815e+06 2.97924e+02 3.77574e+01 Constr. rmsd 3.11504e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30913999 vol min/aver 0.362! load imb.: force 12.0% pme mesh/force 1.078 Step Time 30914000 61828.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43894e+03 2.45950e+04 1.79732e+04 2.03073e+02 3.36196e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60573e+04 -2.49626e+03 -2.58065e+05 6.18105e+02 -1.43314e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57150e+04 -8.75986e+04 1.08825e+06 2.98219e+02 -3.02867e+02 Constr. rmsd 3.07436e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30914999 vol min/aver 0.359! load imb.: force 11.2% pme mesh/force 1.040 Step Time 30915000 61830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43409e+03 2.44098e+04 1.78786e+04 1.77494e+02 3.43010e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61100e+04 -2.12521e+03 -2.59147e+05 6.22497e+02 -1.44209e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45517e+04 -8.96575e+04 1.08824e+06 2.91992e+02 1.48258e+02 Constr. rmsd 2.80223e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30915999 vol min/aver 0.378! load imb.: force 11.2% pme mesh/force 1.038 Step Time 30916000 61832.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31398e+03 2.44928e+04 1.77939e+04 1.80801e+02 3.43867e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60670e+04 -1.71066e+03 -2.59769e+05 6.51136e+02 -1.44542e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52253e+04 -8.93164e+04 1.08823e+06 2.95597e+02 -2.30124e+02 Constr. rmsd 2.91455e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30916999 vol min/aver 0.369! load imb.: force 11.5% pme mesh/force 1.091 Step Time 30917000 61834.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53889e+03 2.39139e+04 1.80321e+04 1.60572e+02 3.34872e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59661e+04 -2.27678e+03 -2.59287e+05 6.67731e+02 -1.44936e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52691e+04 -8.96665e+04 1.08830e+06 2.95832e+02 -1.59308e+02 Constr. rmsd 3.03902e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30917999 vol min/aver 0.376! load imb.: force 8.9% pme mesh/force 1.082 Step Time 30918000 61836.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62242e+03 2.43081e+04 1.77161e+04 2.10848e+02 3.43726e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58759e+04 -1.60564e+03 -2.59264e+05 6.06048e+02 -1.44093e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48469e+04 -8.92458e+04 1.08847e+06 2.93572e+02 1.77083e+02 Constr. rmsd 3.03495e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30918999 vol min/aver 0.370! load imb.: force 9.6% pme mesh/force 1.055 Step Time 30919000 61838.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42848e+03 2.46275e+04 1.78784e+04 1.73995e+02 3.63437e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60733e+04 -1.78423e+03 -2.59462e+05 6.55179e+02 -1.43775e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52971e+04 -8.84777e+04 1.08858e+06 2.95982e+02 7.10544e+02 Constr. rmsd 3.06772e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30919999 vol min/aver 0.335! load imb.: force 10.9% pme mesh/force 1.059 Step Time 30920000 61840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68250e+03 2.45080e+04 1.78076e+04 1.54041e+02 3.43475e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60362e+04 -2.50489e+03 -2.59417e+05 6.25112e+02 -1.44674e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58606e+04 -8.88133e+04 1.08857e+06 2.98998e+02 -5.05345e+02 Constr. rmsd 2.94492e-06 DD step 30920999 vol min/aver 0.364 load imb.: force 9.4% pme mesh/force 1.050 Step Time 30921000 61842.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46535e+03 2.43012e+04 1.77836e+04 2.07286e+02 3.36719e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60322e+04 -1.96820e+03 -2.59415e+05 6.75968e+02 -1.44551e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50243e+04 -8.95265e+04 1.08858e+06 2.94522e+02 3.66907e+02 Constr. rmsd 3.06387e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 30921999 vol min/aver 0.360! load imb.: force 9.7% pme mesh/force 1.081 Step Time 30922000 61844.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55113e+03 2.41966e+04 1.77737e+04 1.74837e+02 3.39337e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59438e+04 -1.74496e+03 -2.60111e+05 6.48884e+02 -1.45174e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46021e+04 -9.05719e+04 1.08866e+06 2.92262e+02 5.01490e+01 Constr. rmsd 2.91569e-06 DD step 30922999 vol min/aver 0.373 load imb.: force 11.7% pme mesh/force 1.055 Step Time 30923000 61846.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58598e+03 2.46567e+04 1.77800e+04 1.82107e+02 3.32765e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58981e+04 -2.79074e+03 -2.58478e+05 6.41956e+02 -1.44196e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55998e+04 -8.85963e+04 1.08865e+06 2.97602e+02 -1.65532e+02 Constr. rmsd 2.96794e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30923999 vol min/aver 0.355! load imb.: force 8.8% pme mesh/force 1.110 Step Time 30924000 61848.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52819e+03 2.46633e+04 1.77687e+04 1.96158e+02 3.33507e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58882e+04 -2.10635e+03 -2.59133e+05 6.59646e+02 -1.44200e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54712e+04 -8.87284e+04 1.08883e+06 2.96914e+02 8.96532e+01 Constr. rmsd 3.04075e-06 DD step 30924999 vol min/aver 0.363 load imb.: force 11.2% pme mesh/force 1.091 Step Time 30925000 61850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52147e+03 2.44201e+04 1.79184e+04 1.57214e+02 3.49392e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58159e+04 -2.46602e+03 -2.58644e+05 6.37919e+02 -1.44146e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44093e+04 -8.97363e+04 1.08881e+06 2.91230e+02 -1.68758e+02 Constr. rmsd 2.95079e-06 DD step 30925999 vol min/aver 0.364 load imb.: force 11.6% pme mesh/force 1.071 Step Time 30926000 61852.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53422e+03 2.41671e+04 1.80125e+04 1.85829e+02 3.48671e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58858e+04 -2.54179e+03 -2.58774e+05 6.44747e+02 -1.44398e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51734e+04 -8.92250e+04 1.08873e+06 2.95320e+02 2.41357e+01 Constr. rmsd 3.10519e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 30926999 vol min/aver 0.352! load imb.: force 11.3% pme mesh/force 1.093 Step Time 30927000 61854.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65440e+03 2.42336e+04 1.78721e+04 2.20410e+02 3.43814e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57305e+04 -1.80859e+03 -2.58807e+05 6.41426e+02 -1.43825e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56645e+04 -8.81605e+04 1.08857e+06 2.97949e+02 -3.16691e+02 Constr. rmsd 3.10334e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30927999 vol min/aver 0.371! load imb.: force 12.9% pme mesh/force 1.064 Step Time 30928000 61856.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69362e+03 2.44607e+04 1.80503e+04 2.05455e+02 3.36697e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57028e+04 -1.93641e+03 -2.58636e+05 6.41158e+02 -1.43451e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55718e+04 -8.78795e+04 1.08871e+06 2.97452e+02 -3.15765e+02 Constr. rmsd 2.99913e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30928999 vol min/aver 0.362! load imb.: force 11.9% pme mesh/force 1.034 Step Time 30929000 61858.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45787e+03 2.45117e+04 1.78705e+04 2.14337e+02 3.43345e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55955e+04 -1.75984e+03 -2.58436e+05 6.32677e+02 -1.43480e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55793e+04 -8.79008e+04 1.08883e+06 2.97492e+02 1.82977e+02 Constr. rmsd 2.99253e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30929999 vol min/aver 0.352! load imb.: force 9.8% pme mesh/force 1.088 Step Time 30930000 61860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59174e+03 2.40680e+04 1.79027e+04 1.61145e+02 3.39075e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56025e+04 -2.25703e+03 -2.58772e+05 6.77481e+02 -1.44635e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58212e+04 -8.88135e+04 1.08887e+06 2.98787e+02 -2.71074e+02 Constr. rmsd 3.01909e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30930999 vol min/aver 0.345! load imb.: force 9.5% pme mesh/force 1.065 Step Time 30931000 61862.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50890e+03 2.40235e+04 1.77898e+04 1.86756e+02 3.37401e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58759e+04 -2.03065e+03 -2.59241e+05 6.11922e+02 -1.44901e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52024e+04 -8.96986e+04 1.08876e+06 2.95475e+02 -1.15284e+02 Constr. rmsd 3.05893e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30931999 vol min/aver 0.344! load imb.: force 9.9% pme mesh/force 1.044 Step Time 30932000 61864.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54819e+03 2.39691e+04 1.78751e+04 1.72015e+02 3.53188e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60095e+04 -2.54388e+03 -2.58923e+05 6.82202e+02 -1.44679e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43613e+04 -9.03178e+04 1.08893e+06 2.90973e+02 5.15279e+01 Constr. rmsd 2.95799e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30932999 vol min/aver 0.350! load imb.: force 11.7% pme mesh/force 1.063 Step Time 30933000 61866.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44997e+03 2.42251e+04 1.78523e+04 2.10926e+02 3.44535e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60140e+04 -1.94978e+03 -2.60033e+05 6.87416e+02 -1.45097e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52479e+04 -8.98494e+04 1.08904e+06 2.95718e+02 -2.60168e+01 Constr. rmsd 2.97549e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30933999 vol min/aver 0.348! load imb.: force 9.3% pme mesh/force 1.128 Step Time 30934000 61868.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50657e+03 2.44965e+04 1.77103e+04 1.67955e+02 3.46770e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58394e+04 -2.24528e+03 -2.58390e+05 6.10161e+02 -1.43836e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50370e+04 -8.87994e+04 1.08906e+06 2.94590e+02 1.31762e+02 Constr. rmsd 3.09172e-06 DD step 30934999 vol min/aver 0.349 load imb.: force 11.4% pme mesh/force 1.072 Step Time 30935000 61870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59729e+03 2.42079e+04 1.79307e+04 1.63126e+02 3.32805e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58848e+04 -1.60001e+03 -2.59842e+05 6.20278e+02 -1.44710e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54031e+04 -8.93065e+04 1.08901e+06 2.96549e+02 -2.29932e+02 Constr. rmsd 3.03800e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 30935999 vol min/aver 0.340! load imb.: force 8.4% pme mesh/force 1.120 Step Time 30936000 61872.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53015e+03 2.44118e+04 1.77683e+04 1.89849e+02 3.35480e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57999e+04 -2.34705e+03 -2.58284e+05 6.39947e+02 -1.43937e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50699e+04 -8.88668e+04 1.08917e+06 2.94766e+02 -8.05780e+00 Constr. rmsd 2.96952e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30936999 vol min/aver 0.333! load imb.: force 10.7% pme mesh/force 1.063 Step Time 30937000 61874.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30799e+03 2.41014e+04 1.78717e+04 1.65911e+02 3.52341e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59412e+04 -2.79834e+03 -2.58026e+05 6.65028e+02 -1.44247e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53115e+04 -8.89357e+04 1.08908e+06 2.96059e+02 -9.45317e+01 Constr. rmsd 2.97958e-06 DD step 30937999 vol min/aver 0.320 load imb.: force 12.7% pme mesh/force 1.083 Step Time 30938000 61876.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64013e+03 2.41573e+04 1.79845e+04 1.42412e+02 3.45362e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60758e+04 -1.94825e+03 -2.58901e+05 6.22114e+02 -1.43773e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51087e+04 -8.86647e+04 1.08919e+06 2.94973e+02 -4.37254e+02 Constr. rmsd 2.91808e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30938999 vol min/aver 0.357! load imb.: force 8.5% pme mesh/force 1.109 Step Time 30939000 61878.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37670e+03 2.41906e+04 1.80522e+04 1.92055e+02 3.58359e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59137e+04 -1.78451e+03 -2.59503e+05 6.30018e+02 -1.44348e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55407e+04 -8.88077e+04 1.08917e+06 2.97286e+02 1.40455e+02 Constr. rmsd 2.89957e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30939999 vol min/aver 0.346! load imb.: force 12.8% pme mesh/force 1.142 Step Time 30940000 61880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61491e+03 2.43577e+04 1.79609e+04 1.84582e+02 3.41120e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58531e+04 -2.07992e+03 -2.58710e+05 6.60221e+02 -1.43747e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45198e+04 -8.92275e+04 1.08920e+06 2.91821e+02 -4.63861e+02 Constr. rmsd 3.08799e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 30940999 vol min/aver 0.340! load imb.: force 13.8% pme mesh/force 1.092 Step Time 30941000 61882.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40620e+03 2.44962e+04 1.79849e+04 2.03575e+02 3.42594e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58021e+04 -2.09874e+03 -2.58433e+05 6.40863e+02 -1.43572e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54077e+04 -8.81641e+04 1.08918e+06 2.96574e+02 5.01863e+02 Constr. rmsd 2.99985e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30941999 vol min/aver 0.342! load imb.: force 12.7% pme mesh/force 1.086 Step Time 30942000 61884.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57213e+03 2.45954e+04 1.78325e+04 1.75877e+02 3.48229e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56519e+04 -2.13601e+03 -2.57908e+05 6.50727e+02 -1.43084e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60994e+04 -8.69843e+04 1.08926e+06 3.00276e+02 1.18618e+02 Constr. rmsd 2.93817e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30942999 vol min/aver 0.340! load imb.: force 11.9% pme mesh/force 1.088 Step Time 30943000 61886.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61119e+03 2.43939e+04 1.79956e+04 1.70712e+02 3.44883e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58403e+04 -2.48390e+03 -2.57738e+05 6.79834e+02 -1.43081e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57731e+04 -8.73081e+04 1.08926e+06 2.98530e+02 -7.19762e+01 Constr. rmsd 2.99415e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 30943999 vol min/aver 0.341! load imb.: force 10.1% pme mesh/force 1.077 Step Time 30944000 61888.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59086e+03 2.43337e+04 1.79338e+04 1.68719e+02 3.45569e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60528e+04 -2.69680e+03 -2.58393e+05 6.55792e+02 -1.43899e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59908e+04 -8.79080e+04 1.08945e+06 2.99695e+02 -3.77181e+02 Constr. rmsd 3.10575e-06 DD step 30944999 vol min/aver 0.340 load imb.: force 11.7% pme mesh/force 1.077 Step Time 30945000 61890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54805e+03 2.40107e+04 1.79284e+04 1.97970e+02 3.46282e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62811e+04 -2.45205e+03 -2.58737e+05 6.08086e+02 -1.44152e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52134e+04 -8.89388e+04 1.08952e+06 2.95534e+02 -1.43025e+02 Constr. rmsd 3.05495e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30945999 vol min/aver 0.347! load imb.: force 12.7% pme mesh/force 1.141 Step Time 30946000 61892.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63693e+03 2.43712e+04 1.78596e+04 1.60337e+02 3.43640e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62283e+04 -1.91385e+03 -2.59198e+05 6.32633e+02 -1.43786e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44364e+04 -8.93496e+04 1.08958e+06 2.91375e+02 1.21968e+02 Constr. rmsd 2.77643e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30946999 vol min/aver 0.353! load imb.: force 10.3% pme mesh/force 1.072 Step Time 30947000 61894.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43002e+03 2.43219e+04 1.78150e+04 1.87764e+02 3.35263e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60215e+04 -2.40775e+03 -2.58858e+05 6.42603e+02 -1.44494e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49486e+04 -8.95454e+04 1.08959e+06 2.94116e+02 -1.43171e+02 Constr. rmsd 3.02162e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 30947999 vol min/aver 0.370! load imb.: force 15.2% pme mesh/force 1.110 Step Time 30948000 61896.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43579e+03 2.41449e+04 1.78514e+04 1.88994e+02 3.50172e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61902e+04 -1.78459e+03 -2.59017e+05 6.44978e+02 -1.43843e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52339e+04 -8.86093e+04 1.08954e+06 2.95644e+02 1.30342e+02 Constr. rmsd 2.99151e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30948999 vol min/aver 0.364! load imb.: force 10.3% pme mesh/force 1.115 Step Time 30949000 61898.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37601e+03 2.41021e+04 1.78648e+04 1.53323e+02 3.42516e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60960e+04 -1.89338e+03 -2.59834e+05 6.28440e+02 -1.45082e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49610e+04 -9.01207e+04 1.08951e+06 2.94183e+02 -2.35937e+01 Constr. rmsd 2.90209e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30949999 vol min/aver 0.362! load imb.: force 12.4% pme mesh/force 1.085 Step Time 30950000 61900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37876e+03 2.43534e+04 1.78289e+04 1.96206e+02 3.45619e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63268e+04 -2.06116e+03 -2.59683e+05 6.21916e+02 -1.44582e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52516e+04 -8.93309e+04 1.08957e+06 2.95738e+02 2.01962e+02 Constr. rmsd 2.96040e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30950999 vol min/aver 0.353! load imb.: force 12.9% pme mesh/force 1.078 Step Time 30951000 61902.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56666e+03 2.44412e+04 1.79656e+04 1.96126e+02 3.43908e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61583e+04 -1.80925e+03 -2.59461e+05 6.12716e+02 -1.43890e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53711e+04 -8.85190e+04 1.08966e+06 2.96378e+02 -5.76823e+01 Constr. rmsd 2.92530e-06 DD step 30951999 vol min/aver 0.349 load imb.: force 11.2% pme mesh/force 1.070 Step Time 30952000 61904.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60427e+03 2.40361e+04 1.78013e+04 2.06884e+02 3.42943e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61120e+04 -1.71501e+03 -2.59750e+05 6.34738e+02 -1.44641e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48100e+04 -8.98306e+04 1.08959e+06 2.93375e+02 -9.22123e+01 Constr. rmsd 2.97841e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30952999 vol min/aver 0.354! load imb.: force 9.2% pme mesh/force 1.071 Step Time 30953000 61906.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67686e+03 2.42565e+04 1.79027e+04 1.90925e+02 3.41958e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61807e+04 -2.14617e+03 -2.59632e+05 6.29172e+02 -1.44522e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41249e+04 -9.03972e+04 1.08978e+06 2.89708e+02 -7.42308e+02 Constr. rmsd 2.82818e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30953999 vol min/aver 0.379! load imb.: force 11.7% pme mesh/force 1.085 Step Time 30954000 61908.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39012e+03 2.40401e+04 1.79283e+04 2.13741e+02 3.43379e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61361e+04 -2.23655e+03 -2.59327e+05 7.01624e+02 -1.44720e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54479e+04 -8.92721e+04 1.08979e+06 2.96789e+02 2.64137e+02 Constr. rmsd 2.99273e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30954999 vol min/aver 0.343! load imb.: force 13.7% pme mesh/force 1.052 Step Time 30955000 61910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49301e+03 2.40541e+04 1.78992e+04 1.83467e+02 3.43402e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61781e+04 -2.75802e+03 -2.58578e+05 6.14911e+02 -1.44480e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43627e+04 -9.01169e+04 1.08988e+06 2.90981e+02 -9.61258e+01 Constr. rmsd 2.97403e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30955999 vol min/aver 0.333! load imb.: force 12.0% pme mesh/force 1.075 Step Time 30956000 61912.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38582e+03 2.43081e+04 1.78937e+04 1.73172e+02 3.34366e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60862e+04 -1.89993e+03 -2.59978e+05 6.40405e+02 -1.45047e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44372e+04 -9.06099e+04 1.08991e+06 2.91379e+02 -2.69430e+02 Constr. rmsd 2.85852e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30956999 vol min/aver 0.336! load imb.: force 11.9% pme mesh/force 1.082 Step Time 30957000 61914.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44662e+03 2.42506e+04 1.80734e+04 1.88936e+02 3.36166e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58662e+04 -2.34596e+03 -2.59756e+05 6.15050e+02 -1.45299e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46063e+04 -9.06929e+04 1.08997e+06 2.92284e+02 -2.00180e+02 Constr. rmsd 2.99926e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30957999 vol min/aver 0.347! load imb.: force 14.5% pme mesh/force 1.082 Step Time 30958000 61916.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48787e+03 2.43584e+04 1.80685e+04 2.19626e+02 3.42618e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60272e+04 -2.42013e+03 -2.58140e+05 6.13691e+02 -1.43358e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48468e+04 -8.85115e+04 1.09009e+06 2.93572e+02 4.60653e+01 Constr. rmsd 2.93462e-06 DD step 30958999 vol min/aver 0.334 load imb.: force 10.5% pme mesh/force 1.082 Step Time 30959000 61918.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40971e+03 2.38355e+04 1.79549e+04 1.91283e+02 3.47950e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61292e+04 -2.34726e+03 -2.59931e+05 6.11000e+02 -1.45667e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45163e+04 -9.11508e+04 1.09013e+06 2.91802e+02 5.95659e+01 Constr. rmsd 2.90316e-06 DD step 30959999 vol min/aver 0.335 load imb.: force 9.7% pme mesh/force 1.043 Step Time 30960000 61920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51021e+03 2.43387e+04 1.79475e+04 2.09227e+02 3.45510e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61897e+04 -2.15591e+03 -2.59480e+05 6.02018e+02 -1.44384e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52303e+04 -8.91533e+04 1.09006e+06 2.95624e+02 -1.65669e+02 Constr. rmsd 3.05979e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30960999 vol min/aver 0.347! load imb.: force 11.3% pme mesh/force 1.078 Step Time 30961000 61922.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32205e+03 2.43403e+04 1.77416e+04 1.61740e+02 3.55763e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63670e+04 -2.36641e+03 -2.59203e+05 5.99424e+02 -1.44479e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55846e+04 -8.88946e+04 1.09006e+06 2.97521e+02 3.88730e+02 Constr. rmsd 2.91548e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30961999 vol min/aver 0.338! load imb.: force 9.9% pme mesh/force 1.091 Step Time 30962000 61924.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49630e+03 2.44244e+04 1.79006e+04 2.06196e+02 3.34701e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58747e+04 -2.42575e+03 -2.59212e+05 6.77097e+02 -1.44712e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52437e+04 -8.94682e+04 1.09003e+06 2.95696e+02 -5.62968e+02 Constr. rmsd 3.11012e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 30962999 vol min/aver 0.352! load imb.: force 12.3% pme mesh/force 1.090 Step Time 30963000 61926.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50936e+03 2.45232e+04 1.78292e+04 1.83209e+02 3.40552e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62581e+04 -2.49000e+03 -2.58622e+05 6.60952e+02 -1.43742e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50292e+04 -8.87133e+04 1.09019e+06 2.94548e+02 -1.68416e+02 Constr. rmsd 2.86701e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 30963999 vol min/aver 0.358! load imb.: force 10.7% pme mesh/force 1.066 Step Time 30964000 61928.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48849e+03 2.44620e+04 1.78461e+04 1.44400e+02 3.39124e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61754e+04 -2.05509e+03 -2.60001e+05 6.51634e+02 -1.44897e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59413e+04 -8.89555e+04 1.09025e+06 2.99430e+02 2.16554e+02 Constr. rmsd 3.12217e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30964999 vol min/aver 0.367! load imb.: force 13.3% pme mesh/force 1.081 Step Time 30965000 61930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58197e+03 2.45170e+04 1.79346e+04 1.82624e+02 3.31112e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60882e+04 -2.82250e+03 -2.57487e+05 6.22744e+02 -1.43071e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53923e+04 -8.76789e+04 1.09022e+06 2.96491e+02 -6.15121e+02 Constr. rmsd 3.03666e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 30965999 vol min/aver 0.357! load imb.: force 9.8% pme mesh/force 1.124 Step Time 30966000 61932.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46706e+03 2.46542e+04 1.80054e+04 1.61129e+02 3.43026e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61278e+04 -2.20199e+03 -2.58331e+05 6.69645e+02 -1.43018e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58899e+04 -8.71278e+04 1.09019e+06 2.99155e+02 -2.76626e+02 Constr. rmsd 2.93182e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 30966999 vol min/aver 0.361! load imb.: force 11.4% pme mesh/force 1.102 Step Time 30967000 61934.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43508e+03 2.42885e+04 1.81290e+04 2.07834e+02 3.55395e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61527e+04 -1.91137e+03 -2.59176e+05 6.40804e+02 -1.43679e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57595e+04 -8.79197e+04 1.09033e+06 2.98457e+02 -1.30618e+02 Constr. rmsd 3.00218e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30967999 vol min/aver 0.352! load imb.: force 11.0% pme mesh/force 1.090 Step Time 30968000 61936.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42664e+03 2.45276e+04 1.80129e+04 1.74745e+02 3.54613e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61202e+04 -2.19584e+03 -2.59167e+05 6.22746e+02 -1.43932e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52126e+04 -8.87191e+04 1.09038e+06 2.95530e+02 6.47381e+02 Constr. rmsd 3.03673e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30968999 vol min/aver 0.343! load imb.: force 13.7% pme mesh/force 1.029 Step Time 30969000 61938.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40272e+03 2.41066e+04 1.78766e+04 2.08597e+02 3.44576e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60959e+04 -2.53421e+03 -2.58647e+05 6.11756e+02 -1.44434e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54110e+04 -8.90227e+04 1.09048e+06 2.96591e+02 3.31692e+02 Constr. rmsd 2.90508e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 30969999 vol min/aver 0.367! load imb.: force 11.5% pme mesh/force 1.110 Step Time 30970000 61940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52128e+03 2.42542e+04 1.80278e+04 1.78087e+02 3.46608e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60947e+04 -2.30695e+03 -2.59391e+05 6.29296e+02 -1.44526e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51947e+04 -8.93316e+04 1.09047e+06 2.95434e+02 -3.16412e+02 Constr. rmsd 3.01860e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 30970999 vol min/aver 0.354! load imb.: force 10.6% pme mesh/force 1.057 Step Time 30971000 61942.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51544e+03 2.44220e+04 1.79736e+04 2.10565e+02 3.36960e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60212e+04 -1.93675e+03 -2.59702e+05 6.24400e+02 -1.44502e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49369e+04 -8.95647e+04 1.09042e+06 2.94054e+02 -3.20048e+02 Constr. rmsd 3.04213e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30971999 vol min/aver 0.355! load imb.: force 11.6% pme mesh/force 1.083 Step Time 30972000 61944.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47118e+03 2.44496e+04 1.80552e+04 1.79657e+02 3.48830e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62117e+04 -2.02465e+03 -2.59372e+05 6.76477e+02 -1.43864e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49577e+04 -8.89066e+04 1.09053e+06 2.94165e+02 1.10693e+02 Constr. rmsd 3.10765e-06 DD step 30972999 vol min/aver 0.368 load imb.: force 12.0% pme mesh/force 1.101 Step Time 30973000 61946.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58224e+03 2.42448e+04 1.81290e+04 1.92212e+02 3.39553e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60358e+04 -2.77244e+03 -2.58285e+05 5.88546e+02 -1.43889e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54858e+04 -8.84030e+04 1.09053e+06 2.96992e+02 -2.67949e+02 Constr. rmsd 2.99008e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30973999 vol min/aver 0.363! load imb.: force 11.8% pme mesh/force 1.104 Step Time 30974000 61948.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56306e+03 2.43685e+04 1.78596e+04 2.08184e+02 3.39537e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61714e+04 -1.93763e+03 -2.58453e+05 6.35481e+02 -1.43189e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63119e+04 -8.68769e+04 1.09037e+06 3.01414e+02 3.10381e+02 Constr. rmsd 3.16740e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30974999 vol min/aver 0.347! load imb.: force 10.3% pme mesh/force 1.076 Step Time 30975000 61950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58130e+03 2.44365e+04 1.79101e+04 1.72638e+02 3.35309e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60096e+04 -2.61808e+03 -2.57902e+05 6.76363e+02 -1.43381e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57762e+04 -8.76047e+04 1.09040e+06 2.98547e+02 -1.12332e+02 Constr. rmsd 2.99234e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30975999 vol min/aver 0.349! load imb.: force 12.3% pme mesh/force 1.078 Step Time 30976000 61952.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45183e+03 2.48454e+04 1.79876e+04 1.75904e+02 3.50328e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62593e+04 -2.61292e+03 -2.57990e+05 6.63826e+02 -1.42716e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54363e+04 -8.72793e+04 1.09056e+06 2.96727e+02 1.35087e+02 Constr. rmsd 2.97968e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30976999 vol min/aver 0.342! load imb.: force 10.0% pme mesh/force 1.084 Step Time 30977000 61954.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.74409e+03 2.45835e+04 1.79124e+04 2.09616e+02 3.37378e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60832e+04 -2.28593e+03 -2.58076e+05 6.15532e+02 -1.42840e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60492e+04 -8.67909e+04 1.09060e+06 3.00008e+02 9.78736e+01 Constr. rmsd 2.94713e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30977999 vol min/aver 0.342! load imb.: force 8.4% pme mesh/force 1.075 Step Time 30978000 61956.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57172e+03 2.44805e+04 1.77474e+04 2.13327e+02 3.43467e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61758e+04 -2.79909e+03 -2.58390e+05 6.39047e+02 -1.43927e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53149e+04 -8.86116e+04 1.09093e+06 2.96077e+02 1.28939e+02 Constr. rmsd 2.95462e-06 DD step 30978999 vol min/aver 0.333 load imb.: force 10.1% pme mesh/force 1.095 Step Time 30979000 61958.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32174e+03 2.42075e+04 1.79608e+04 2.08897e+02 3.42419e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61174e+04 -2.68821e+03 -2.59043e+05 6.12658e+02 -1.44878e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58999e+04 -8.89785e+04 1.09071e+06 2.99208e+02 1.22399e+02 Constr. rmsd 3.05800e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 30979999 vol min/aver 0.302! load imb.: force 12.5% pme mesh/force 1.061 Step Time 30980000 61960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43694e+03 2.44644e+04 1.79502e+04 2.19092e+02 3.32855e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61878e+04 -1.40228e+03 -2.60200e+05 6.29214e+02 -1.44386e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56554e+04 -8.87304e+04 1.09079e+06 2.97900e+02 -5.94119e+01 Constr. rmsd 3.02324e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 30980999 vol min/aver 0.317! load imb.: force 10.0% pme mesh/force 1.079 Step Time 30981000 61962.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52989e+03 2.45199e+04 1.79394e+04 2.10229e+02 3.41298e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61018e+04 -2.36821e+03 -2.58990e+05 6.48780e+02 -1.43995e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47809e+04 -8.92142e+04 1.09088e+06 2.93219e+02 1.09030e+01 Constr. rmsd 2.81630e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 30981999 vol min/aver 0.347! load imb.: force 13.2% pme mesh/force 1.030 Step Time 30982000 61964.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53768e+03 2.41480e+04 1.76982e+04 1.97719e+02 3.31022e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61982e+04 -2.56642e+03 -2.58962e+05 6.33228e+02 -1.44805e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44608e+04 -9.03441e+04 1.09079e+06 2.91505e+02 -2.17819e+02 Constr. rmsd 2.91938e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30982999 vol min/aver 0.351! load imb.: force 10.5% pme mesh/force 1.075 Step Time 30983000 61966.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39728e+03 2.43865e+04 1.79099e+04 2.00950e+02 3.45808e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61519e+04 -1.95612e+03 -2.58979e+05 6.20502e+02 -1.43810e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46987e+04 -8.91115e+04 1.09072e+06 2.92779e+02 7.71752e+01 Constr. rmsd 2.87417e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30983999 vol min/aver 0.331! load imb.: force 10.4% pme mesh/force 1.082 Step Time 30984000 61968.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44107e+03 2.41794e+04 1.80312e+04 1.79173e+02 3.40096e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61069e+04 -2.59496e+03 -2.58437e+05 5.96223e+02 -1.44097e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51522e+04 -8.89449e+04 1.09081e+06 2.95206e+02 -4.51368e+02 Constr. rmsd 3.06113e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 30984999 vol min/aver 0.319! load imb.: force 11.0% pme mesh/force 1.090 Step Time 30985000 61970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35490e+03 2.45551e+04 1.77866e+04 1.81431e+02 3.38394e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61385e+04 -2.38101e+03 -2.58678e+05 6.28935e+02 -1.44030e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54622e+04 -8.85676e+04 1.09084e+06 2.96865e+02 -2.18693e+02 Constr. rmsd 3.04206e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30985999 vol min/aver 0.302! load imb.: force 10.8% pme mesh/force 1.079 Step Time 30986000 61972.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.74668e+03 2.47676e+04 1.78443e+04 1.71005e+02 3.35923e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62817e+04 -2.51068e+03 -2.58822e+05 6.38129e+02 -1.43524e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49395e+04 -8.85845e+04 1.09096e+06 2.94068e+02 -4.04830e+02 Constr. rmsd 2.94718e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30986999 vol min/aver 0.315! load imb.: force 11.0% pme mesh/force 1.076 Step Time 30987000 61974.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65779e+03 2.42655e+04 1.81022e+04 2.15184e+02 3.45267e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63852e+04 -1.83658e+03 -2.59924e+05 6.59125e+02 -1.44022e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54947e+04 -8.85278e+04 1.09109e+06 2.97039e+02 -1.53461e+02 Constr. rmsd 2.94001e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30987999 vol min/aver 0.315! load imb.: force 8.5% pme mesh/force 1.085 Step Time 30988000 61976.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53610e+03 2.46606e+04 1.81005e+04 1.92240e+02 3.44117e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61767e+04 -2.35078e+03 -2.59147e+05 6.27061e+02 -1.43763e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55787e+04 -8.81845e+04 1.09111e+06 2.97489e+02 -4.01521e+01 Constr. rmsd 3.11953e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30988999 vol min/aver 0.334! load imb.: force 10.7% pme mesh/force 1.071 Step Time 30989000 61978.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46143e+03 2.45671e+04 1.81017e+04 1.82675e+02 3.49475e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63071e+04 -2.51391e+03 -2.59120e+05 6.31585e+02 -1.43887e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48915e+04 -8.89959e+04 1.09118e+06 2.93811e+02 2.65936e+02 Constr. rmsd 2.89803e-06 DD step 30989999 vol min/aver 0.360 load imb.: force 8.6% pme mesh/force 1.066 Step Time 30990000 61980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50060e+03 2.44556e+04 1.80023e+04 1.83474e+02 3.37809e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62514e+04 -2.27325e+03 -2.58876e+05 6.25331e+02 -1.43753e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48326e+04 -8.89202e+04 1.09121e+06 2.93495e+02 2.14107e+02 Constr. rmsd 3.06583e-06 DD step 30990999 vol min/aver 0.371 load imb.: force 8.9% pme mesh/force 1.096 Step Time 30991000 61982.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52489e+03 2.44998e+04 1.78754e+04 1.81445e+02 3.46999e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63186e+04 -2.24503e+03 -2.59796e+05 6.69370e+02 -1.44502e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57959e+04 -8.87060e+04 1.09129e+06 2.98652e+02 9.84235e+01 Constr. rmsd 2.90468e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30991999 vol min/aver 0.360! load imb.: force 11.1% pme mesh/force 1.062 Step Time 30992000 61984.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52209e+03 2.41086e+04 1.79697e+04 2.09866e+02 3.47216e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63043e+04 -2.31770e+03 -2.58709e+05 6.48269e+02 -1.43792e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53900e+04 -8.84016e+04 1.09131e+06 2.96479e+02 5.42611e+02 Constr. rmsd 3.08528e-06 DD step 30992999 vol min/aver 0.355 load imb.: force 8.3% pme mesh/force 1.072 Step Time 30993000 61986.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66246e+03 2.47040e+04 1.80583e+04 1.84926e+02 3.39520e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60263e+04 -2.15463e+03 -2.59167e+05 5.88469e+02 -1.43702e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54770e+04 -8.82245e+04 1.09131e+06 2.96945e+02 -2.75504e+02 Constr. rmsd 3.03887e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30993999 vol min/aver 0.351! load imb.: force 10.0% pme mesh/force 1.047 Step Time 30994000 61988.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56371e+03 2.41303e+04 1.80696e+04 1.88252e+02 3.42889e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63097e+04 -2.23959e+03 -2.58816e+05 5.96509e+02 -1.43768e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48145e+04 -8.89538e+04 1.09125e+06 2.93399e+02 -8.78012e+01 Constr. rmsd 2.94496e-06 DD step 30994999 vol min/aver 0.340 load imb.: force 11.4% pme mesh/force 1.066 Step Time 30995000 61990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44173e+03 2.42390e+04 1.78025e+04 1.43399e+02 3.41305e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64435e+04 -2.12943e+03 -2.59518e+05 6.36517e+02 -1.44527e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52623e+04 -8.92651e+04 1.09134e+06 2.95795e+02 2.36345e+02 Constr. rmsd 3.03432e-06 DD step 30995999 vol min/aver 0.344 load imb.: force 9.0% pme mesh/force 1.081 Step Time 30996000 61992.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38500e+03 2.43561e+04 1.79779e+04 1.57766e+02 3.54952e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64038e+04 -1.16513e+03 -2.60009e+05 5.79057e+02 -1.43765e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51081e+04 -8.86567e+04 1.09155e+06 2.94970e+02 3.77975e+02 Constr. rmsd 3.04410e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30996999 vol min/aver 0.339! load imb.: force 9.2% pme mesh/force 1.074 Step Time 30997000 61994.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48425e+03 2.42366e+04 1.79458e+04 2.09596e+02 3.49337e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66022e+04 -2.46639e+03 -2.58690e+05 6.84377e+02 -1.43500e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52624e+04 -8.82374e+04 1.09152e+06 2.95796e+02 5.70251e+01 Constr. rmsd 2.90767e-06 DD step 30997999 vol min/aver 0.345 load imb.: force 8.7% pme mesh/force 1.079 Step Time 30998000 61996.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40607e+03 2.45300e+04 1.79733e+04 2.08672e+02 3.36562e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63385e+04 -2.65593e+03 -2.58672e+05 5.91118e+02 -1.43915e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50166e+04 -8.88981e+04 1.09146e+06 2.94480e+02 -2.28447e+02 Constr. rmsd 3.13053e-06 DD step 30998999 vol min/aver 0.344 load imb.: force 11.5% pme mesh/force 1.110 Step Time 30999000 61998.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51141e+03 2.43781e+04 1.78095e+04 1.60550e+02 3.31724e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62883e+04 -1.98136e+03 -2.59195e+05 6.16321e+02 -1.44095e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54338e+04 -8.86615e+04 1.09153e+06 2.96714e+02 9.69564e+01 Constr. rmsd 3.10363e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30999999 vol min/aver 0.347! load imb.: force 12.8% pme mesh/force 1.089 Step Time 31000000 62000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46577e+03 2.45034e+04 1.77966e+04 2.10077e+02 3.51864e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63772e+04 -2.45100e+03 -2.59296e+05 6.56763e+02 -1.44219e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48216e+04 -8.93969e+04 1.09164e+06 2.93437e+02 -3.49525e+01 Constr. rmsd 3.00496e-06 DD step 31000999 vol min/aver 0.365 load imb.: force 11.3% pme mesh/force 1.105 Step Time 31001000 62002.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43640e+03 2.42828e+04 1.77834e+04 1.61863e+02 3.44411e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66058e+04 -2.27721e+03 -2.59522e+05 6.40464e+02 -1.44445e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53980e+04 -8.90468e+04 1.09170e+06 2.96522e+02 2.23362e+02 Constr. rmsd 2.99180e-06 DD step 31001999 vol min/aver 0.351 load imb.: force 8.7% pme mesh/force 1.091 Step Time 31002000 62004.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48118e+03 2.43999e+04 1.79599e+04 1.78554e+02 3.36528e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63332e+04 -2.56223e+03 -2.59926e+05 6.51023e+02 -1.45119e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46331e+04 -9.04857e+04 1.09179e+06 2.92428e+02 -4.58398e+02 Constr. rmsd 2.88801e-06 DD step 31002999 vol min/aver 0.358 load imb.: force 11.5% pme mesh/force 1.068 Step Time 31003000 62006.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34681e+03 2.44422e+04 1.78823e+04 1.88686e+02 3.38217e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64856e+04 -1.96181e+03 -2.60052e+05 6.16214e+02 -1.44669e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50463e+04 -8.96231e+04 1.09183e+06 2.94639e+02 5.14422e+02 Constr. rmsd 3.02759e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31003999 vol min/aver 0.342! load imb.: force 9.8% pme mesh/force 1.069 Step Time 31004000 62008.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32956e+03 2.45224e+04 1.78313e+04 1.97198e+02 3.41616e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65729e+04 -2.22067e+03 -2.60536e+05 5.96564e+02 -1.45291e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50245e+04 -9.02662e+04 1.09179e+06 2.94523e+02 3.68359e+02 Constr. rmsd 3.04585e-06 DD step 31004999 vol min/aver 0.358 load imb.: force 7.8% pme mesh/force 1.115 Step Time 31005000 62010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30701e+03 2.41909e+04 1.79733e+04 2.03122e+02 3.43464e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64379e+04 -1.98308e+03 -2.60148e+05 6.32578e+02 -1.44951e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46389e+04 -9.03125e+04 1.09185e+06 2.92459e+02 1.32378e+01 Constr. rmsd 2.91279e-06 DD step 31005999 vol min/aver 0.364 load imb.: force 9.7% pme mesh/force 1.095 Step Time 31006000 62012.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48183e+03 2.42850e+04 1.79554e+04 1.89498e+02 3.52097e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66088e+04 -2.10729e+03 -2.59920e+05 6.01314e+02 -1.44385e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50024e+04 -8.93824e+04 1.09203e+06 2.94404e+02 7.52122e+01 Constr. rmsd 3.07161e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31006999 vol min/aver 0.334! load imb.: force 9.7% pme mesh/force 1.075 Step Time 31007000 62014.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54575e+03 2.46371e+04 1.79328e+04 1.48540e+02 3.39134e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60855e+04 -2.63352e+03 -2.58315e+05 6.32219e+02 -1.43576e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50786e+04 -8.84970e+04 1.09192e+06 2.94812e+02 -2.06328e+02 Constr. rmsd 3.04286e-06 DD step 31007999 vol min/aver 0.335 load imb.: force 12.5% pme mesh/force 1.067 Step Time 31008000 62016.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52304e+03 2.42047e+04 1.80085e+04 1.82176e+02 3.34499e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64065e+04 -2.11615e+03 -2.59997e+05 6.53485e+02 -1.44790e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52628e+04 -8.95275e+04 1.09197e+06 2.95798e+02 -1.53265e+02 Constr. rmsd 2.94800e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31008999 vol min/aver 0.354! load imb.: force 11.9% pme mesh/force 1.068 Step Time 31009000 62018.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50316e+03 2.44878e+04 1.77581e+04 1.60404e+02 3.44883e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64300e+04 -2.11238e+03 -2.59279e+05 6.29058e+02 -1.43974e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53228e+04 -8.86515e+04 1.09199e+06 2.96119e+02 3.70350e+02 Constr. rmsd 2.97579e-06 DD step 31009999 vol min/aver 0.332 load imb.: force 10.3% pme mesh/force 1.113 Step Time 31010000 62020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52140e+03 2.45103e+04 1.77710e+04 1.89359e+02 3.51821e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65906e+04 -2.72288e+03 -2.58739e+05 6.22813e+02 -1.43738e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54827e+04 -8.82557e+04 1.09194e+06 2.96975e+02 -3.22807e+01 Constr. rmsd 3.01164e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31010999 vol min/aver 0.330! load imb.: force 14.6% pme mesh/force 1.109 Step Time 31011000 62022.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45698e+03 2.44361e+04 1.78361e+04 2.05789e+02 3.39751e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62454e+04 -1.28488e+03 -2.59962e+05 6.37320e+02 -1.44032e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53786e+04 -8.86532e+04 1.09195e+06 2.96418e+02 2.95773e+02 Constr. rmsd 2.92959e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31011999 vol min/aver 0.348! load imb.: force 10.1% pme mesh/force 1.132 Step Time 31012000 62024.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45273e+03 2.42509e+04 1.79642e+04 2.05421e+02 3.46804e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66571e+04 -2.07267e+03 -2.59555e+05 6.22242e+02 -1.44007e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47961e+04 -8.92114e+04 1.09192e+06 2.93300e+02 3.44027e+02 Constr. rmsd 2.91154e-06 DD step 31012999 vol min/aver 0.340 load imb.: force 11.8% pme mesh/force 1.078 Step Time 31013000 62026.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33682e+03 2.43062e+04 1.78621e+04 1.63274e+02 3.45911e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63808e+04 -1.91690e+03 -2.59843e+05 6.57213e+02 -1.44594e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48403e+04 -8.97538e+04 1.09175e+06 2.93537e+02 -3.17310e+02 Constr. rmsd 2.93241e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31013999 vol min/aver 0.342! load imb.: force 12.3% pme mesh/force 1.098 Step Time 31014000 62028.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35870e+03 2.40676e+04 1.78450e+04 2.16150e+02 3.44667e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63188e+04 -1.99748e+03 -2.59323e+05 6.32009e+02 -1.44436e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43722e+04 -9.00637e+04 1.09184e+06 2.91031e+02 -5.14536e+01 Constr. rmsd 2.92745e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31014999 vol min/aver 0.342! load imb.: force 14.1% pme mesh/force 1.079 Step Time 31015000 62030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45353e+03 2.43847e+04 1.77842e+04 1.86846e+02 3.34473e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64779e+04 -1.43793e+03 -2.60249e+05 6.42614e+02 -1.44412e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53431e+04 -8.90692e+04 1.09188e+06 2.96228e+02 7.38768e+01 Constr. rmsd 2.95972e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31015999 vol min/aver 0.345! load imb.: force 9.2% pme mesh/force 1.110 Step Time 31016000 62032.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44410e+03 2.39793e+04 1.80411e+04 1.80374e+02 3.41703e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65862e+04 -1.71194e+03 -2.59685e+05 6.45308e+02 -1.44104e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46444e+04 -8.94594e+04 1.09189e+06 2.92488e+02 -2.77082e+02 Constr. rmsd 2.97058e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31016999 vol min/aver 0.347! load imb.: force 14.3% pme mesh/force 1.100 Step Time 31017000 62034.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54594e+03 2.40809e+04 1.79726e+04 1.78962e+02 3.37019e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64051e+04 -2.68895e+03 -2.58869e+05 6.25805e+02 -1.44378e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49497e+04 -8.94283e+04 1.09186e+06 2.94122e+02 -4.97588e+02 Constr. rmsd 3.06151e-06 DD step 31017999 vol min/aver 0.332 load imb.: force 14.0% pme mesh/force 1.113 Step Time 31018000 62036.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41556e+03 2.43516e+04 1.78168e+04 1.63345e+02 3.30845e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64148e+04 -2.21268e+03 -2.59438e+05 6.13877e+02 -1.44567e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52032e+04 -8.93635e+04 1.09194e+06 2.95479e+02 9.01370e+01 Constr. rmsd 2.98268e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31018999 vol min/aver 0.347! load imb.: force 9.1% pme mesh/force 1.146 Step Time 31019000 62038.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33814e+03 2.43777e+04 1.77681e+04 1.92052e+02 3.39125e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63775e+04 -1.51078e+03 -2.59211e+05 6.23005e+02 -1.43654e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48251e+04 -8.88291e+04 1.09185e+06 2.93455e+02 5.17299e+02 Constr. rmsd 2.92459e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31019999 vol min/aver 0.356! load imb.: force 11.9% pme mesh/force 1.120 Step Time 31020000 62040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46039e+03 2.42739e+04 1.79709e+04 1.62129e+02 3.40922e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65096e+04 -1.74544e+03 -2.58741e+05 6.41973e+02 -1.43059e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53518e+04 -8.77070e+04 1.09183e+06 2.96275e+02 1.85454e+01 Constr. rmsd 3.04170e-06 DD step 31020999 vol min/aver 0.330 load imb.: force 9.1% pme mesh/force 1.113 Step Time 31021000 62042.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63704e+03 2.46146e+04 1.81163e+04 1.61659e+02 3.39638e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62939e+04 -2.21063e+03 -2.57554e+05 6.24253e+02 -1.41920e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57456e+04 -8.61749e+04 1.09169e+06 2.98382e+02 -5.57960e+02 Constr. rmsd 3.11092e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31021999 vol min/aver 0.342! load imb.: force 13.3% pme mesh/force 1.086 Step Time 31022000 62044.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48215e+03 2.45111e+04 1.79913e+04 2.01215e+02 3.43680e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61729e+04 -2.04093e+03 -2.58459e+05 6.19341e+02 -1.43086e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58764e+04 -8.72092e+04 1.09183e+06 2.99082e+02 -4.68099e+02 Constr. rmsd 3.02580e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31022999 vol min/aver 0.329! load imb.: force 11.9% pme mesh/force 1.090 Step Time 31023000 62046.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65168e+03 2.47309e+04 1.79657e+04 1.87963e+02 3.35663e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60945e+04 -2.16869e+03 -2.58323e+05 6.59672e+02 -1.42844e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53147e+04 -8.75297e+04 1.09182e+06 2.96076e+02 -5.03497e+02 Constr. rmsd 3.04702e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31023999 vol min/aver 0.342! load imb.: force 11.0% pme mesh/force 1.087 Step Time 31024000 62048.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53150e+03 2.47016e+04 1.80089e+04 1.48893e+02 3.37334e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63085e+04 -1.83532e+03 -2.59435e+05 5.90075e+02 -1.43608e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52971e+04 -8.83106e+04 1.09201e+06 2.95982e+02 -4.48265e+02 Constr. rmsd 3.10007e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31024999 vol min/aver 0.355! load imb.: force 10.7% pme mesh/force 1.141 Step Time 31025000 62050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54276e+03 2.41869e+04 1.79586e+04 1.89380e+02 3.47871e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61082e+04 -1.68984e+03 -2.59546e+05 5.84493e+02 -1.44187e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48007e+04 -8.93864e+04 1.09203e+06 2.93325e+02 6.85705e+01 Constr. rmsd 3.00051e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31025999 vol min/aver 0.327! load imb.: force 10.5% pme mesh/force 1.144 Step Time 31026000 62052.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45979e+03 2.43131e+04 1.79485e+04 1.69992e+02 3.51164e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63221e+04 -1.51090e+03 -2.60331e+05 6.00250e+02 -1.44516e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53700e+04 -8.91461e+04 1.09223e+06 2.96372e+02 1.72119e+02 Constr. rmsd 3.00466e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31026999 vol min/aver 0.336! load imb.: force 8.9% pme mesh/force 1.114 Step Time 31027000 62054.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58448e+03 2.42267e+04 1.79213e+04 1.85677e+02 3.42693e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61404e+04 -2.60858e+03 -2.58412e+05 6.25739e+02 -1.43909e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50540e+04 -8.88549e+04 1.09234e+06 2.94681e+02 -3.34142e+02 Constr. rmsd 2.99045e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31027999 vol min/aver 0.347! load imb.: force 9.3% pme mesh/force 1.059 Step Time 31028000 62056.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36308e+03 2.40394e+04 1.80903e+04 1.68747e+02 3.53090e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62577e+04 -2.02040e+03 -2.59567e+05 6.36138e+02 -1.44501e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53510e+04 -8.91499e+04 1.09246e+06 2.96270e+02 1.18422e+02 Constr. rmsd 3.01606e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31028999 vol min/aver 0.347! load imb.: force 12.1% pme mesh/force 1.128 Step Time 31029000 62058.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46591e+03 2.46539e+04 1.79420e+04 2.21603e+02 3.33601e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60182e+04 -2.12048e+03 -2.59626e+05 6.11645e+02 -1.44497e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44345e+04 -9.00626e+04 1.09250e+06 2.91365e+02 -5.66076e+02 Constr. rmsd 2.84206e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31029999 vol min/aver 0.346! load imb.: force 13.3% pme mesh/force 1.102 Step Time 31030000 62060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34876e+03 2.43055e+04 1.81096e+04 1.46831e+02 3.40553e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60555e+04 -1.77639e+03 -2.58953e+05 6.58597e+02 -1.43699e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52675e+04 -8.84319e+04 1.09248e+06 2.95823e+02 1.05201e+02 Constr. rmsd 2.98521e-06 DD step 31030999 vol min/aver 0.341 load imb.: force 10.5% pme mesh/force 1.132 Step Time 31031000 62062.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64407e+03 2.44315e+04 1.78699e+04 1.89789e+02 3.45276e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61288e+04 -1.59031e+03 -2.59769e+05 6.30669e+02 -1.44011e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50951e+04 -8.89162e+04 1.09247e+06 2.94901e+02 -2.32859e+02 Constr. rmsd 2.95019e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31031999 vol min/aver 0.339! load imb.: force 10.0% pme mesh/force 1.104 Step Time 31032000 62064.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52159e+03 2.44818e+04 1.80589e+04 1.70755e+02 3.38783e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60775e+04 -2.75736e+03 -2.58553e+05 6.50643e+02 -1.43961e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47703e+04 -8.91910e+04 1.09263e+06 2.93162e+02 -3.77799e+02 Constr. rmsd 2.96667e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31032999 vol min/aver 0.338! load imb.: force 8.6% pme mesh/force 1.119 Step Time 31033000 62066.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45983e+03 2.44109e+04 1.80121e+04 1.96603e+02 3.53999e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61878e+04 -1.93811e+03 -2.59085e+05 6.12724e+02 -1.43603e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58315e+04 -8.77718e+04 1.09260e+06 2.98842e+02 1.20296e+02 Constr. rmsd 2.98240e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31033999 vol min/aver 0.335! load imb.: force 10.2% pme mesh/force 1.117 Step Time 31034000 62068.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65792e+03 2.43295e+04 1.81069e+04 1.85336e+02 3.41821e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61314e+04 -2.07758e+03 -2.58964e+05 6.07277e+02 -1.43605e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57595e+04 -8.78451e+04 1.09265e+06 2.98457e+02 7.90815e+01 Constr. rmsd 2.93687e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31034999 vol min/aver 0.328! load imb.: force 15.5% pme mesh/force 1.089 Step Time 31035000 62070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53613e+03 2.44263e+04 1.77627e+04 2.03835e+02 3.49634e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62696e+04 -1.75555e+03 -2.59157e+05 6.06659e+02 -1.43611e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62637e+04 -8.73469e+04 1.09266e+06 3.01156e+02 2.05421e+02 Constr. rmsd 3.07016e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31035999 vol min/aver 0.344! load imb.: force 8.2% pme mesh/force 1.124 Step Time 31036000 62072.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64875e+03 2.42582e+04 1.80343e+04 1.77120e+02 3.42025e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61209e+04 -2.49117e+03 -2.58498e+05 6.52224e+02 -1.43678e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55838e+04 -8.80939e+04 1.09277e+06 2.97517e+02 -1.57110e+02 Constr. rmsd 3.04509e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31036999 vol min/aver 0.352! load imb.: force 11.3% pme mesh/force 1.104 Step Time 31037000 62074.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34765e+03 2.46758e+04 1.80468e+04 1.88391e+02 3.45963e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61008e+04 -2.16617e+03 -2.59340e+05 5.94967e+02 -1.44092e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50926e+04 -8.89996e+04 1.09284e+06 2.94887e+02 -1.56958e+02 Constr. rmsd 2.96538e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31037999 vol min/aver 0.325! load imb.: force 9.9% pme mesh/force 1.100 Step Time 31038000 62076.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46747e+03 2.40091e+04 1.78449e+04 1.82305e+02 3.36641e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60471e+04 -2.94363e+03 -2.58735e+05 5.65162e+02 -1.45197e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48200e+04 -9.03766e+04 1.09291e+06 2.93428e+02 -4.12404e+02 Constr. rmsd 2.97130e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31038999 vol min/aver 0.332! load imb.: force 10.6% pme mesh/force 1.135 Step Time 31039000 62078.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53998e+03 2.41056e+04 1.78726e+04 1.98916e+02 3.39254e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61044e+04 -2.81659e+03 -2.59194e+05 6.04327e+02 -1.45192e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51865e+04 -9.00053e+04 1.09297e+06 2.95390e+02 3.07370e+00 Constr. rmsd 3.04593e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31039999 vol min/aver 0.316! load imb.: force 11.1% pme mesh/force 1.124 Step Time 31040000 62080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27768e+03 2.43980e+04 1.79750e+04 1.85566e+02 3.41889e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58529e+04 -2.08165e+03 -2.59127e+05 6.30953e+02 -1.44470e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49748e+04 -8.94948e+04 1.09306e+06 2.94257e+02 3.18770e+02 Constr. rmsd 2.88138e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31040999 vol min/aver 0.321! load imb.: force 11.7% pme mesh/force 1.087 Step Time 31041000 62082.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50440e+03 2.42308e+04 1.80081e+04 1.85540e+02 3.42353e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61236e+04 -2.43364e+03 -2.59467e+05 6.04044e+02 -1.44821e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53325e+04 -8.94880e+04 1.09305e+06 2.96171e+02 -7.08698e+01 Constr. rmsd 2.98623e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31041999 vol min/aver 0.320! load imb.: force 9.2% pme mesh/force 1.122 Step Time 31042000 62084.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65623e+03 2.38158e+04 1.80326e+04 1.86741e+02 3.33073e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61295e+04 -2.39328e+03 -2.59088e+05 6.10529e+02 -1.44719e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46177e+04 -9.01017e+04 1.09291e+06 2.92346e+02 -4.73353e+02 Constr. rmsd 2.93025e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31042999 vol min/aver 0.323! load imb.: force 14.4% pme mesh/force 1.126 Step Time 31043000 62086.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55038e+03 2.40679e+04 1.79278e+04 1.74992e+02 3.36350e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59755e+04 -2.70879e+03 -2.58711e+05 5.99778e+02 -1.44760e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53783e+04 -8.93822e+04 1.09300e+06 2.96416e+02 -6.16143e+02 Constr. rmsd 2.96130e-06 DD step 31043999 vol min/aver 0.320 load imb.: force 9.9% pme mesh/force 1.161 Step Time 31044000 62088.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41952e+03 2.39556e+04 1.80797e+04 1.58033e+02 3.49216e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60550e+04 -2.30901e+03 -2.58809e+05 6.17405e+02 -1.44341e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44797e+04 -8.98612e+04 1.09311e+06 2.91606e+02 -1.62980e+02 Constr. rmsd 2.98055e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31044999 vol min/aver 0.332! load imb.: force 9.6% pme mesh/force 1.102 Step Time 31045000 62090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64924e+03 2.44717e+04 1.80303e+04 1.87060e+02 3.42243e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60152e+04 -2.38683e+03 -2.58768e+05 6.14163e+02 -1.43765e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55849e+04 -8.81798e+04 1.09319e+06 2.97522e+02 -2.90818e+02 Constr. rmsd 2.89073e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31045999 vol min/aver 0.331! load imb.: force 10.4% pme mesh/force 1.091 Step Time 31046000 62092.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43579e+03 2.44923e+04 1.79251e+04 1.76435e+02 3.42012e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58770e+04 -1.94749e+03 -2.58715e+05 5.92371e+02 -1.43743e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56103e+04 -8.81328e+04 1.09317e+06 2.97658e+02 1.10456e+02 Constr. rmsd 2.90640e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31046999 vol min/aver 0.341! load imb.: force 8.7% pme mesh/force 1.110 Step Time 31047000 62094.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59801e+03 2.44042e+04 1.78542e+04 1.77027e+02 3.35936e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59335e+04 -1.81919e+03 -2.59758e+05 6.36393e+02 -1.44614e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47666e+04 -8.98479e+04 1.09327e+06 2.93142e+02 -7.27629e+01 Constr. rmsd 3.04202e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31047999 vol min/aver 0.335! load imb.: force 9.1% pme mesh/force 1.104 Step Time 31048000 62096.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51614e+03 2.40867e+04 1.79010e+04 1.65014e+02 3.36646e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59398e+04 -2.45548e+03 -2.58591e+05 6.35941e+02 -1.44435e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44833e+04 -8.99520e+04 1.09334e+06 2.91626e+02 2.72380e+02 Constr. rmsd 2.94851e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31048999 vol min/aver 0.304! load imb.: force 10.3% pme mesh/force 1.110 Step Time 31049000 62098.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30033e+03 2.41292e+04 1.79216e+04 1.88591e+02 3.44989e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61199e+04 -2.17550e+03 -2.59976e+05 6.03411e+02 -1.45439e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49210e+04 -9.05178e+04 1.09348e+06 2.93969e+02 2.40001e+02 Constr. rmsd 3.07931e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31049999 vol min/aver 0.294! load imb.: force 10.8% pme mesh/force 1.107 Step Time 31050000 62100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52035e+03 2.44054e+04 1.77332e+04 1.97953e+02 3.40967e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61510e+04 -2.54421e+03 -2.59309e+05 5.83482e+02 -1.44852e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49373e+04 -8.99147e+04 1.09353e+06 2.94056e+02 1.69434e+02 Constr. rmsd 2.92738e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31050999 vol min/aver 0.287! load imb.: force 11.5% pme mesh/force 1.108 Step Time 31051000 62102.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49788e+03 2.46521e+04 1.77602e+04 1.86130e+02 3.37060e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61002e+04 -2.40386e+03 -2.58903e+05 5.87987e+02 -1.44152e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55129e+04 -8.86394e+04 1.09368e+06 2.97137e+02 1.67970e+02 Constr. rmsd 3.05147e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31051999 vol min/aver 0.294! load imb.: force 9.1% pme mesh/force 1.099 Step Time 31052000 62104.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45813e+03 2.47010e+04 1.77836e+04 1.87255e+02 3.45843e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63423e+04 -2.49295e+03 -2.59333e+05 6.07802e+02 -1.44287e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53237e+04 -8.89634e+04 1.09357e+06 2.96124e+02 2.90422e+02 Constr. rmsd 3.10828e-06 DD step 31052999 vol min/aver 0.303 load imb.: force 13.3% pme mesh/force 1.122 Step Time 31053000 62106.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49743e+03 2.41450e+04 1.78742e+04 1.74866e+02 3.41338e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61704e+04 -2.62021e+03 -2.59283e+05 6.27577e+02 -1.45000e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52372e+04 -8.97632e+04 1.09359e+06 2.95661e+02 2.19016e+02 Constr. rmsd 3.04148e-06 DD step 31053999 vol min/aver 0.318 load imb.: force 14.0% pme mesh/force 1.101 Step Time 31054000 62108.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40553e+03 2.44518e+04 1.78277e+04 1.65822e+02 3.45458e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57154e+04 -1.70054e+03 -2.59968e+05 5.96619e+02 -1.45051e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50357e+04 -9.00152e+04 1.09373e+06 2.94583e+02 6.27677e+02 Constr. rmsd 3.06855e-06 DD step 31054999 vol min/aver 0.301 load imb.: force 10.2% pme mesh/force 1.082 Step Time 31055000 62110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34172e+03 2.41966e+04 1.78177e+04 1.95977e+02 3.44316e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60482e+04 -1.71387e+03 -2.60215e+05 5.97148e+02 -1.45289e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50772e+04 -9.02114e+04 1.09371e+06 2.94805e+02 3.39630e+02 Constr. rmsd 2.86334e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31055999 vol min/aver 0.299! load imb.: force 10.9% pme mesh/force 1.092 Step Time 31056000 62112.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53865e+03 2.42216e+04 1.79092e+04 1.78901e+02 3.48591e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58506e+04 -2.47397e+03 -2.58918e+05 5.94357e+02 -1.44613e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52256e+04 -8.93875e+04 1.09370e+06 2.95599e+02 6.44099e+01 Constr. rmsd 2.98817e-06 DD step 31056999 vol min/aver 0.286 load imb.: force 8.7% pme mesh/force 1.112 Step Time 31057000 62114.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.19795e+03 2.42014e+04 1.80895e+04 1.66759e+02 3.38907e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57680e+04 -3.07661e+03 -2.58299e+05 6.13342e+02 -1.44950e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57202e+04 -8.92293e+04 1.09370e+06 2.98247e+02 7.33956e+01 Constr. rmsd 3.05245e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31057999 vol min/aver 0.310! load imb.: force 10.2% pme mesh/force 1.096 Step Time 31058000 62116.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30639e+03 2.36701e+04 1.78990e+04 1.85169e+02 3.50315e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59697e+04 -1.96135e+03 -2.59809e+05 6.10658e+02 -1.45627e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51041e+04 -9.05224e+04 1.09379e+06 2.94949e+02 9.37616e+01 Constr. rmsd 3.03339e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31058999 vol min/aver 0.345! load imb.: force 10.5% pme mesh/force 1.115 Step Time 31059000 62118.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39890e+03 2.44378e+04 1.78732e+04 1.74779e+02 3.46601e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59004e+04 -1.86469e+03 -2.59422e+05 5.96826e+02 -1.44439e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47299e+04 -8.97089e+04 1.09383e+06 2.92946e+02 3.84297e+02 Constr. rmsd 2.94822e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31059999 vol min/aver 0.337! load imb.: force 10.5% pme mesh/force 1.111 Step Time 31060000 62120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47636e+03 2.44420e+04 1.78888e+04 1.88245e+02 3.48996e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59895e+04 -1.70213e+03 -2.59671e+05 6.42494e+02 -1.44255e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46778e+04 -8.95775e+04 1.09395e+06 2.92667e+02 2.02258e+02 Constr. rmsd 3.14427e-06 DD step 31060999 vol min/aver 0.324 load imb.: force 12.5% pme mesh/force 1.080 Step Time 31061000 62122.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57394e+03 2.42637e+04 1.80447e+04 1.74698e+02 3.39744e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58059e+04 -2.25189e+03 -2.59243e+05 6.21040e+02 -1.44613e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44438e+04 -9.01693e+04 1.09379e+06 2.91414e+02 -2.75354e+02 Constr. rmsd 3.05960e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31061999 vol min/aver 0.327! load imb.: force 8.6% pme mesh/force 1.109 Step Time 31062000 62124.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42502e+03 2.44346e+04 1.78563e+04 1.93766e+02 3.46701e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57963e+04 -2.08800e+03 -2.59458e+05 6.17871e+02 -1.44755e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54460e+04 -8.93090e+04 1.09376e+06 2.96779e+02 -2.84673e+02 Constr. rmsd 3.13426e-06 DD step 31062999 vol min/aver 0.339 load imb.: force 11.2% pme mesh/force 1.090 Step Time 31063000 62126.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36078e+03 2.40822e+04 1.79345e+04 1.79386e+02 3.40107e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57526e+04 -2.34805e+03 -2.59540e+05 6.25166e+02 -1.45552e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51540e+04 -9.03984e+04 1.09379e+06 2.95216e+02 -4.99289e+01 Constr. rmsd 3.03875e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31063999 vol min/aver 0.347! load imb.: force 9.1% pme mesh/force 1.104 Step Time 31064000 62128.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42146e+03 2.39412e+04 1.80148e+04 1.45735e+02 3.41801e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56446e+04 -2.40402e+03 -2.58719e+05 6.77611e+02 -1.44860e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52882e+04 -8.95717e+04 1.09385e+06 2.95934e+02 1.27734e+02 Constr. rmsd 3.05011e-06 DD step 31064999 vol min/aver 0.357 load imb.: force 8.0% pme mesh/force 1.094 Step Time 31065000 62130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49207e+03 2.45101e+04 1.81630e+04 1.52772e+02 3.42181e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58443e+04 -2.40925e+03 -2.59124e+05 6.26173e+02 -1.44323e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51208e+04 -8.92024e+04 1.09393e+06 2.95038e+02 -2.30085e+02 Constr. rmsd 2.94160e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31065999 vol min/aver 0.349! load imb.: force 11.7% pme mesh/force 1.107 Step Time 31066000 62132.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38959e+03 2.44160e+04 1.79866e+04 1.98385e+02 3.39903e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58079e+04 -2.81360e+03 -2.58206e+05 6.18894e+02 -1.44203e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57288e+04 -8.84739e+04 1.09392e+06 2.98292e+02 -6.44557e+01 Constr. rmsd 2.91251e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31066999 vol min/aver 0.344! load imb.: force 11.6% pme mesh/force 1.082 Step Time 31067000 62134.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64193e+03 2.45789e+04 1.77793e+04 1.81101e+02 3.39397e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57739e+04 -2.60263e+03 -2.58476e+05 5.89837e+02 -1.44140e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53963e+04 -8.87433e+04 1.09415e+06 2.96513e+02 -2.89240e+02 Constr. rmsd 3.01979e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31067999 vol min/aver 0.329! load imb.: force 8.9% pme mesh/force 1.083 Step Time 31068000 62136.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53005e+03 2.47146e+04 1.78426e+04 1.56043e+02 3.44039e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56415e+04 -2.60275e+03 -2.57787e+05 6.07146e+02 -1.43458e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58350e+04 -8.76229e+04 1.09417e+06 2.98861e+02 1.12591e+02 Constr. rmsd 3.05845e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31068999 vol min/aver 0.333! load imb.: force 12.2% pme mesh/force 1.103 Step Time 31069000 62138.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51444e+03 2.40512e+04 1.78455e+04 1.64892e+02 3.45459e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57804e+04 -2.50248e+03 -2.58154e+05 6.36613e+02 -1.44208e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55300e+04 -8.86785e+04 1.09421e+06 2.97228e+02 -8.53316e+01 Constr. rmsd 3.13226e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31069999 vol min/aver 0.331! load imb.: force 10.2% pme mesh/force 1.118 Step Time 31070000 62140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54221e+03 2.45002e+04 1.79375e+04 1.77585e+02 3.41594e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56688e+04 -2.13013e+03 -2.58756e+05 6.22958e+02 -1.44021e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52938e+04 -8.87271e+04 1.09425e+06 2.95964e+02 2.54961e+02 Constr. rmsd 3.02193e-06 DD step 31070999 vol min/aver 0.311 load imb.: force 10.9% pme mesh/force 1.063 Step Time 31071000 62142.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65492e+03 2.44199e+04 1.79384e+04 1.79516e+02 3.50972e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56842e+04 -2.04488e+03 -2.59263e+05 6.16220e+02 -1.44305e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54660e+04 -8.88385e+04 1.09422e+06 2.96886e+02 -5.31957e+01 Constr. rmsd 3.04124e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31071999 vol min/aver 0.346! load imb.: force 10.9% pme mesh/force 1.090 Step Time 31072000 62144.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55717e+03 2.39421e+04 1.78041e+04 1.77669e+02 3.43193e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55184e+04 -2.11351e+03 -2.59095e+05 6.16849e+02 -1.45160e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50186e+04 -9.01417e+04 1.09435e+06 2.94491e+02 -6.85560e+01 Constr. rmsd 3.13276e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31072999 vol min/aver 0.341! load imb.: force 10.8% pme mesh/force 1.101 Step Time 31073000 62146.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53337e+03 2.40410e+04 1.79221e+04 1.98057e+02 3.46533e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54822e+04 -2.31839e+03 -2.59421e+05 5.89321e+02 -1.45508e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51504e+04 -9.03574e+04 1.09426e+06 2.95197e+02 -8.03557e+01 Constr. rmsd 3.05077e-06 DD step 31073999 vol min/aver 0.330 load imb.: force 7.8% pme mesh/force 1.107 Step Time 31074000 62148.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52472e+03 2.43217e+04 1.78761e+04 2.12143e+02 3.41046e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56772e+04 -2.25695e+03 -2.59017e+05 5.94013e+02 -1.44658e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41554e+04 -9.05026e+04 1.09431e+06 2.89871e+02 -6.35144e+02 Constr. rmsd 2.99175e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31074999 vol min/aver 0.325! load imb.: force 9.7% pme mesh/force 1.089 Step Time 31075000 62150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46338e+03 2.46229e+04 1.78979e+04 1.87751e+02 3.39712e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57036e+04 -2.59520e+03 -2.58911e+05 6.00306e+02 -1.44633e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49556e+04 -8.96773e+04 1.09439e+06 2.94154e+02 1.42057e+01 Constr. rmsd 2.99111e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31075999 vol min/aver 0.336! load imb.: force 10.6% pme mesh/force 1.095 Step Time 31076000 62152.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58206e+03 2.45456e+04 1.80002e+04 1.93265e+02 3.46182e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56632e+04 -1.43981e+03 -2.60290e+05 6.38686e+02 -1.44645e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50294e+04 -8.96157e+04 1.09440e+06 2.94549e+02 5.22335e+02 Constr. rmsd 2.94879e-06 DD step 31076999 vol min/aver 0.327 load imb.: force 12.9% pme mesh/force 1.061 Step Time 31077000 62154.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62913e+03 2.44288e+04 1.78422e+04 1.61120e+02 3.37701e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57522e+04 -2.42897e+03 -2.59054e+05 6.08819e+02 -1.44684e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54544e+04 -8.92291e+04 1.09451e+06 2.96824e+02 7.72901e+01 Constr. rmsd 3.03354e-06 DD step 31077999 vol min/aver 0.367 load imb.: force 8.4% pme mesh/force 1.104 Step Time 31078000 62156.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48374e+03 2.44367e+04 1.77536e+04 1.96371e+02 3.42379e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57773e+04 -2.60106e+03 -2.59043e+05 6.30092e+02 -1.44943e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49701e+04 -8.99724e+04 1.09458e+06 2.94232e+02 -1.76918e+02 Constr. rmsd 2.88633e-06 DD step 31078999 vol min/aver 0.353 load imb.: force 10.0% pme mesh/force 1.078 Step Time 31079000 62158.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56620e+03 2.47608e+04 1.78395e+04 1.65042e+02 3.34520e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57629e+04 -1.42352e+03 -2.59584e+05 6.04272e+02 -1.43963e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53307e+04 -8.86326e+04 1.09452e+06 2.96161e+02 4.91228e+01 Constr. rmsd 2.93994e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31079999 vol min/aver 0.318! load imb.: force 8.8% pme mesh/force 1.064 Step Time 31080000 62160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41116e+03 2.41985e+04 1.80188e+04 1.80855e+02 3.60365e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59111e+04 -1.80153e+03 -2.58910e+05 5.84182e+02 -1.43804e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51453e+04 -8.86584e+04 1.09445e+06 2.95169e+02 6.25824e+02 Constr. rmsd 3.01256e-06 DD step 31080999 vol min/aver 0.310 load imb.: force 12.1% pme mesh/force 1.051 Step Time 31081000 62162.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47629e+03 2.45947e+04 1.76783e+04 1.80349e+02 3.43916e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58511e+04 -2.08712e+03 -2.59108e+05 6.48407e+02 -1.44327e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56885e+04 -8.86381e+04 1.09455e+06 2.98077e+02 1.15502e+02 Constr. rmsd 2.95795e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31081999 vol min/aver 0.287! load imb.: force 19.5% pme mesh/force 1.018 Step Time 31082000 62164.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54613e+03 2.47040e+04 1.79808e+04 1.59963e+02 3.47933e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58515e+04 -1.04953e+03 -2.60265e+05 6.65688e+02 -1.43927e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63883e+04 -8.75384e+04 1.09468e+06 3.01823e+02 3.49072e+02 Constr. rmsd 2.99615e-06 DD step 31082999 vol min/aver 0.335 load imb.: force 8.7% pme mesh/force 1.089 Step Time 31083000 62166.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37547e+03 2.42320e+04 1.78379e+04 1.95567e+02 3.39000e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59603e+04 -2.50920e+03 -2.59000e+05 6.04412e+02 -1.44914e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48008e+04 -9.01132e+04 1.09475e+06 2.93325e+02 3.15576e+02 Constr. rmsd 3.02038e-06 DD step 31083999 vol min/aver 0.355 load imb.: force 11.9% pme mesh/force 1.091 Step Time 31084000 62168.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68007e+03 2.45283e+04 1.79724e+04 1.95485e+02 3.36281e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58250e+04 -2.70677e+03 -2.58732e+05 6.22780e+02 -1.44252e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55417e+04 -8.87105e+04 1.09459e+06 2.97291e+02 -3.56379e+02 Constr. rmsd 2.94700e-06 DD step 31084999 vol min/aver 0.363 load imb.: force 9.9% pme mesh/force 1.083 Step Time 31085000 62170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56350e+03 2.42361e+04 1.79148e+04 1.44753e+02 3.45154e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62786e+04 -1.89623e+03 -2.59474e+05 6.35590e+02 -1.44145e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52485e+04 -8.88968e+04 1.09464e+06 2.95722e+02 3.12938e+01 Constr. rmsd 3.03679e-06 DD step 31085999 vol min/aver 0.337 load imb.: force 11.3% pme mesh/force 1.060 Step Time 31086000 62172.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37937e+03 2.45332e+04 1.79688e+04 2.07906e+02 3.41623e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61120e+04 -2.84146e+03 -2.58847e+05 6.45220e+02 -1.44426e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54014e+04 -8.90246e+04 1.09467e+06 2.96540e+02 -1.22099e+02 Constr. rmsd 3.08764e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31086999 vol min/aver 0.350! load imb.: force 11.5% pme mesh/force 1.086 Step Time 31087000 62174.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51142e+03 2.45153e+04 1.77971e+04 1.54264e+02 3.29954e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61607e+04 -2.48387e+03 -2.59172e+05 6.43591e+02 -1.44574e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50879e+04 -8.94862e+04 1.09470e+06 2.94862e+02 -5.71008e+02 Constr. rmsd 2.90957e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31087999 vol min/aver 0.365! load imb.: force 10.5% pme mesh/force 1.080 Step Time 31088000 62176.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37899e+03 2.43209e+04 1.78521e+04 1.61663e+02 3.33906e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60054e+04 -2.92662e+03 -2.57788e+05 6.34389e+02 -1.44022e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52637e+04 -8.87587e+04 1.09464e+06 2.95803e+02 -3.97458e+02 Constr. rmsd 2.98262e-06 DD step 31088999 vol min/aver 0.368 load imb.: force 11.4% pme mesh/force 1.061 Step Time 31089000 62178.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38727e+03 2.45515e+04 1.77474e+04 1.42290e+02 3.38525e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61012e+04 -1.96610e+03 -2.59414e+05 6.85967e+02 -1.44379e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55401e+04 -8.88386e+04 1.09486e+06 2.97282e+02 1.09378e+02 Constr. rmsd 2.93249e-06 DD step 31089999 vol min/aver 0.346 load imb.: force 10.3% pme mesh/force 1.073 Step Time 31090000 62180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34515e+03 2.41046e+04 1.78443e+04 1.66238e+02 3.35777e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60402e+04 -1.39874e+03 -2.60046e+05 6.00283e+02 -1.44986e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54528e+04 -8.95336e+04 1.09488e+06 2.96815e+02 1.03961e+02 Constr. rmsd 3.07602e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31090999 vol min/aver 0.360! load imb.: force 9.2% pme mesh/force 1.093 Step Time 31091000 62182.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61575e+03 2.41906e+04 1.79265e+04 1.91814e+02 3.38508e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60787e+04 -1.98621e+03 -2.59356e+05 6.35405e+02 -1.44319e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48013e+04 -8.95174e+04 1.09483e+06 2.93328e+02 -1.85486e+02 Constr. rmsd 3.06435e-06 DD step 31091999 vol min/aver 0.372 load imb.: force 12.5% pme mesh/force 1.109 Step Time 31092000 62184.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37426e+03 2.41878e+04 1.79036e+04 1.55091e+02 3.42199e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61224e+04 -2.01589e+03 -2.59429e+05 6.42791e+02 -1.44638e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51182e+04 -8.95193e+04 1.09482e+06 2.95024e+02 -1.32427e+02 Constr. rmsd 3.08718e-06 DD step 31092999 vol min/aver 0.367 load imb.: force 10.1% pme mesh/force 1.066 Step Time 31093000 62186.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56688e+03 2.39122e+04 1.77113e+04 1.80190e+02 3.31565e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64356e+04 -2.60911e+03 -2.59733e+05 6.58258e+02 -1.45562e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48761e+04 -9.06857e+04 1.09485e+06 2.93728e+02 -1.29775e+02 Constr. rmsd 3.05543e-06 DD step 31093999 vol min/aver 0.364 load imb.: force 7.1% pme mesh/force 1.089 Step Time 31094000 62188.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68931e+03 2.39758e+04 1.77521e+04 1.64080e+02 3.32992e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62004e+04 -1.90110e+03 -2.59745e+05 6.23912e+02 -1.44911e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53484e+04 -8.95624e+04 1.09507e+06 2.96257e+02 -2.80042e+02 Constr. rmsd 2.99628e-06 DD step 31094999 vol min/aver 0.358 load imb.: force 12.6% pme mesh/force 1.088 Step Time 31095000 62190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38693e+03 2.45095e+04 1.77252e+04 1.82148e+02 3.31591e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61480e+04 -2.09655e+03 -2.59384e+05 6.09384e+02 -1.44603e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55069e+04 -8.90965e+04 1.09520e+06 2.97105e+02 3.36155e+02 Constr. rmsd 2.92860e-06 DD step 31095999 vol min/aver 0.363 load imb.: force 10.9% pme mesh/force 1.066 Step Time 31096000 62192.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52714e+03 2.41416e+04 1.77835e+04 1.96079e+02 3.44067e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63867e+04 -2.02515e+03 -2.59639e+05 6.26855e+02 -1.44562e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50931e+04 -8.94686e+04 1.09521e+06 2.94890e+02 1.77278e+02 Constr. rmsd 3.04087e-06 DD step 31096999 vol min/aver 0.373 load imb.: force 8.0% pme mesh/force 1.096 Step Time 31097000 62194.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33501e+03 2.43353e+04 1.79140e+04 1.66892e+02 3.49510e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61269e+04 -2.35703e+03 -2.59136e+05 6.23355e+02 -1.44496e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54336e+04 -8.90629e+04 1.09530e+06 2.96713e+02 8.53835e+01 Constr. rmsd 2.95919e-06 DD step 31097999 vol min/aver 0.350 load imb.: force 10.3% pme mesh/force 1.099 Step Time 31098000 62196.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50345e+03 2.44883e+04 1.78222e+04 1.82788e+02 3.44670e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60986e+04 -1.91817e+03 -2.59495e+05 6.43212e+02 -1.44228e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45718e+04 -8.96562e+04 1.09537e+06 2.92099e+02 3.55246e+02 Constr. rmsd 2.92688e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31098999 vol min/aver 0.362! load imb.: force 11.8% pme mesh/force 1.078 Step Time 31099000 62198.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42963e+03 2.43947e+04 1.80923e+04 2.21174e+02 3.46489e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60487e+04 -2.04863e+03 -2.59563e+05 6.25734e+02 -1.44335e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59432e+04 -8.83915e+04 1.09540e+06 2.99440e+02 3.42330e+02 Constr. rmsd 3.10892e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31099999 vol min/aver 0.344! load imb.: force 9.4% pme mesh/force 1.065 Step Time 31100000 62200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54679e+03 2.45545e+04 1.78025e+04 2.17092e+02 3.47330e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61890e+04 -2.03086e+03 -2.58951e+05 6.39837e+02 -1.43559e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48004e+04 -8.87585e+04 1.09531e+06 2.93323e+02 4.69065e+02 Constr. rmsd 3.00649e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31100999 vol min/aver 0.362! load imb.: force 9.8% pme mesh/force 1.081 Step Time 31101000 62202.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47787e+03 2.41344e+04 1.78370e+04 1.86518e+02 3.47389e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61060e+04 -2.01085e+03 -2.60079e+05 6.27790e+02 -1.45246e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54644e+04 -8.97821e+04 1.09541e+06 2.96877e+02 4.64014e+02 Constr. rmsd 2.93796e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31101999 vol min/aver 0.343! load imb.: force 10.6% pme mesh/force 1.090 Step Time 31102000 62204.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56228e+03 2.47110e+04 1.78206e+04 2.16856e+02 3.39742e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60950e+04 -2.43145e+03 -2.58772e+05 6.35429e+02 -1.43765e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55042e+04 -8.82609e+04 1.09544e+06 2.97091e+02 -2.82453e+02 Constr. rmsd 2.95884e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31102999 vol min/aver 0.334! load imb.: force 8.7% pme mesh/force 1.086 Step Time 31103000 62206.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33420e+03 2.42706e+04 1.80519e+04 1.87011e+02 3.40397e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60896e+04 -2.02435e+03 -2.59134e+05 6.08357e+02 -1.44212e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50920e+04 -8.91203e+04 1.09540e+06 2.94884e+02 6.87287e+01 Constr. rmsd 3.11538e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31103999 vol min/aver 0.316! load imb.: force 10.6% pme mesh/force 1.045 Step Time 31104000 62208.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46386e+03 2.43798e+04 1.80470e+04 2.05281e+02 3.47080e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60542e+04 -1.76305e+03 -2.60015e+05 6.14576e+02 -1.44542e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45185e+04 -9.00237e+04 1.09542e+06 2.91814e+02 -2.10579e+02 Constr. rmsd 2.90650e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31104999 vol min/aver 0.306! load imb.: force 10.9% pme mesh/force 1.097 Step Time 31105000 62210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53101e+03 2.42682e+04 1.80148e+04 1.76764e+02 3.40204e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59833e+04 -1.67226e+03 -2.60257e+05 5.81226e+02 -1.44972e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45702e+04 -9.04022e+04 1.09530e+06 2.92091e+02 1.40981e+02 Constr. rmsd 2.84291e-06 DD step 31105999 vol min/aver 0.300 load imb.: force 8.9% pme mesh/force 1.104 Step Time 31106000 62212.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50280e+03 2.40981e+04 1.80675e+04 1.94110e+02 3.45137e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62178e+04 -2.22056e+03 -2.59641e+05 5.97876e+02 -1.44732e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51017e+04 -8.96301e+04 1.09532e+06 2.94936e+02 -6.80469e+02 Constr. rmsd 3.14321e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31106999 vol min/aver 0.299! load imb.: force 10.7% pme mesh/force 1.078 Step Time 31107000 62214.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58716e+03 2.43271e+04 1.79300e+04 1.70714e+02 3.45325e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60269e+04 -1.54646e+03 -2.59849e+05 6.44419e+02 -1.44256e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50774e+04 -8.91790e+04 1.09551e+06 2.94806e+02 2.08197e+02 Constr. rmsd 3.04908e-06 DD step 31107999 vol min/aver 0.312 load imb.: force 12.6% pme mesh/force 1.094 Step Time 31108000 62216.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52952e+03 2.41955e+04 1.78959e+04 2.09611e+02 3.45506e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61431e+04 -2.09497e+03 -2.59480e+05 6.08610e+02 -1.44538e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51697e+04 -8.93681e+04 1.09542e+06 2.95300e+02 1.26544e+02 Constr. rmsd 3.10006e-06 DD step 31108999 vol min/aver 0.329 load imb.: force 10.8% pme mesh/force 1.063 Step Time 31109000 62218.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47594e+03 2.38893e+04 1.79686e+04 1.93303e+02 3.53223e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62505e+04 -1.95086e+03 -2.60017e+05 6.00801e+02 -1.45057e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51290e+04 -8.99278e+04 1.09549e+06 2.95082e+02 -2.74471e+02 Constr. rmsd 2.98846e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31109999 vol min/aver 0.333! load imb.: force 9.3% pme mesh/force 1.101 Step Time 31110000 62220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41808e+03 2.40651e+04 1.80447e+04 1.72782e+02 3.37457e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58803e+04 -2.00502e+03 -2.59674e+05 6.00524e+02 -1.45123e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47478e+04 -9.03755e+04 1.09548e+06 2.93042e+02 3.29395e+02 Constr. rmsd 2.87788e-06 DD step 31110999 vol min/aver 0.309 load imb.: force 12.1% pme mesh/force 1.088 Step Time 31111000 62222.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49679e+03 2.43504e+04 1.80793e+04 2.08843e+02 3.44026e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60637e+04 -2.05151e+03 -2.59914e+05 6.12089e+02 -1.44714e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43484e+04 -9.03654e+04 1.09564e+06 2.90904e+02 -1.70927e+02 Constr. rmsd 3.02499e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31111999 vol min/aver 0.305! load imb.: force 13.3% pme mesh/force 1.090 Step Time 31112000 62224.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57564e+03 2.41916e+04 1.77213e+04 1.88744e+02 3.43961e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61633e+04 -1.77951e+03 -2.59371e+05 6.38214e+02 -1.44232e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48225e+04 -8.94098e+04 1.09582e+06 2.93442e+02 -1.56041e+02 Constr. rmsd 3.00178e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31112999 vol min/aver 0.289! load imb.: force 12.8% pme mesh/force 1.138 Step Time 31113000 62226.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35347e+03 2.50056e+04 1.80347e+04 1.97291e+02 3.42319e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57636e+04 -2.62092e+03 -2.58622e+05 6.03779e+02 -1.43862e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47638e+04 -8.90978e+04 1.09588e+06 2.93127e+02 7.80167e+01 Constr. rmsd 2.93977e-06 DD step 31113999 vol min/aver 0.291 load imb.: force 13.6% pme mesh/force 1.076 Step Time 31114000 62228.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46875e+03 2.42069e+04 1.79458e+04 2.03560e+02 3.42769e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58824e+04 -2.06626e+03 -2.59831e+05 6.06298e+02 -1.45156e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59125e+04 -8.92438e+04 1.09588e+06 2.99276e+02 -1.54152e+02 Constr. rmsd 3.10513e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31114999 vol min/aver 0.292! load imb.: force 9.0% pme mesh/force 1.090 Step Time 31115000 62230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31293e+03 2.44718e+04 1.79267e+04 1.82907e+02 3.39390e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60214e+04 -1.99518e+03 -2.59294e+05 6.23452e+02 -1.44356e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54924e+04 -8.88632e+04 1.09587e+06 2.97027e+02 7.21618e+01 Constr. rmsd 3.21360e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31115999 vol min/aver 0.287! load imb.: force 9.6% pme mesh/force 1.079 Step Time 31116000 62232.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38195e+03 2.40461e+04 1.79865e+04 1.78466e+02 3.46019e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59761e+04 -2.01479e+03 -2.59068e+05 6.34516e+02 -1.44419e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58282e+04 -8.85911e+04 1.09578e+06 2.98824e+02 3.71483e+02 Constr. rmsd 3.15294e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31116999 vol min/aver 0.272! load imb.: force 11.1% pme mesh/force 1.093 Step Time 31117000 62234.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51598e+03 2.43200e+04 1.80534e+04 1.66762e+02 3.51033e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59030e+04 -2.63057e+03 -2.59281e+05 6.72604e+02 -1.44769e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50630e+04 -8.97061e+04 1.09597e+06 2.94729e+02 5.29575e+01 Constr. rmsd 2.91603e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31117999 vol min/aver 0.282! load imb.: force 9.0% pme mesh/force 1.088 Step Time 31118000 62236.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60154e+03 2.47165e+04 1.80434e+04 1.65750e+02 3.46022e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60830e+04 -2.15085e+03 -2.58946e+05 6.28066e+02 -1.43398e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56471e+04 -8.77513e+04 1.09600e+06 2.97855e+02 -5.85150e+01 Constr. rmsd 3.07061e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31118999 vol min/aver 0.311! load imb.: force 10.8% pme mesh/force 1.079 Step Time 31119000 62238.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53664e+03 2.46265e+04 1.79254e+04 1.63978e+02 3.48764e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59587e+04 -2.29007e+03 -2.59125e+05 5.74844e+02 -1.44141e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54879e+04 -8.86535e+04 1.09607e+06 2.97003e+02 4.14409e+02 Constr. rmsd 2.96253e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31119999 vol min/aver 0.322! load imb.: force 12.0% pme mesh/force 1.110 Step Time 31120000 62240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70183e+03 2.40865e+04 1.77325e+04 1.50793e+02 3.40674e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60455e+04 -2.18710e+03 -2.59212e+05 6.32881e+02 -1.44643e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44446e+04 -9.01981e+04 1.09605e+06 2.91419e+02 -3.98071e+00 Constr. rmsd 2.94785e-06 DD step 31120999 vol min/aver 0.332 load imb.: force 16.6% pme mesh/force 1.031 Step Time 31121000 62242.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54007e+03 2.40383e+04 1.77550e+04 1.69573e+02 3.45030e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58793e+04 -2.57045e+03 -2.59191e+05 6.37889e+02 -1.45291e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47547e+04 -9.05365e+04 1.09616e+06 2.93078e+02 -3.61236e+01 Constr. rmsd 3.02183e-06 DD step 31121999 vol min/aver 0.342 load imb.: force 10.4% pme mesh/force 1.120 Step Time 31122000 62244.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49089e+03 2.41787e+04 1.79054e+04 2.26108e+02 3.51314e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62518e+04 -1.96057e+03 -2.60351e+05 6.15835e+02 -1.45130e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54482e+04 -8.96817e+04 1.09613e+06 2.96790e+02 5.60597e+02 Constr. rmsd 3.02295e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31122999 vol min/aver 0.316! load imb.: force 10.6% pme mesh/force 1.102 Step Time 31123000 62246.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38419e+03 2.40797e+04 1.79762e+04 2.02191e+02 3.46984e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60093e+04 -1.98206e+03 -2.59348e+05 6.27622e+02 -1.44581e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53685e+04 -8.92126e+04 1.09612e+06 2.96364e+02 2.26709e+02 Constr. rmsd 3.04084e-06 DD step 31123999 vol min/aver 0.337 load imb.: force 10.1% pme mesh/force 1.087 Step Time 31124000 62248.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48411e+03 2.39877e+04 1.79283e+04 1.87259e+02 3.46936e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60594e+04 -1.90858e+03 -2.59643e+05 5.82646e+02 -1.44853e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53832e+04 -8.94694e+04 1.09616e+06 2.96443e+02 -3.85952e+01 Constr. rmsd 3.00875e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31124999 vol min/aver 0.341! load imb.: force 9.2% pme mesh/force 1.146 Step Time 31125000 62250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46855e+03 2.41605e+04 1.78851e+04 1.91904e+02 3.46614e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60187e+04 -1.50057e+03 -2.59688e+05 5.93647e+02 -1.44404e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53692e+04 -8.90343e+04 1.09606e+06 2.96368e+02 -3.18994e+01 Constr. rmsd 2.83571e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31125999 vol min/aver 0.328! load imb.: force 11.9% pme mesh/force 1.102 Step Time 31126000 62252.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58390e+03 2.41375e+04 1.80427e+04 1.99858e+02 3.45576e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60737e+04 -2.76497e+03 -2.58760e+05 6.18880e+02 -1.44412e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51861e+04 -8.92261e+04 1.09610e+06 2.95388e+02 -4.19676e+02 Constr. rmsd 2.87232e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31126999 vol min/aver 0.315! load imb.: force 10.5% pme mesh/force 1.153 Step Time 31127000 62254.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41542e+03 2.42262e+04 1.80663e+04 1.78160e+02 3.44431e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59419e+04 -2.41828e+03 -2.59112e+05 6.01952e+02 -1.44656e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49672e+04 -8.96889e+04 1.09622e+06 2.94216e+02 -1.94241e+02 Constr. rmsd 2.92844e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31127999 vol min/aver 0.343! load imb.: force 8.8% pme mesh/force 1.095 Step Time 31128000 62256.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52534e+03 2.41084e+04 1.79065e+04 1.93790e+02 3.39340e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59558e+04 -1.89645e+03 -2.59060e+05 6.31894e+02 -1.44242e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52919e+04 -8.89498e+04 1.09628e+06 2.95954e+02 -3.04279e+02 Constr. rmsd 3.03710e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31128999 vol min/aver 0.327! load imb.: force 8.4% pme mesh/force 1.144 Step Time 31129000 62258.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44378e+03 2.42981e+04 1.78900e+04 1.35038e+02 3.40006e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58334e+04 -1.78545e+03 -2.59248e+05 6.16638e+02 -1.44417e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54055e+04 -8.90114e+04 1.09628e+06 2.96562e+02 2.26678e+02 Constr. rmsd 2.99047e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31129999 vol min/aver 0.329! load imb.: force 9.3% pme mesh/force 1.111 Step Time 31130000 62260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39167e+03 2.46081e+04 1.80103e+04 1.78757e+02 3.55898e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57732e+04 -2.66030e+03 -2.57835e+05 6.40072e+02 -1.43334e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53725e+04 -8.79615e+04 1.09637e+06 2.96385e+02 2.24650e+02 Constr. rmsd 2.96564e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31130999 vol min/aver 0.352! load imb.: force 9.8% pme mesh/force 1.089 Step Time 31131000 62262.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45530e+03 2.49149e+04 1.77677e+04 1.52311e+02 3.38531e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60206e+04 -2.47311e+03 -2.58250e+05 6.27163e+02 -1.43399e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57759e+04 -8.76234e+04 1.09663e+06 2.98544e+02 -2.23810e+01 Constr. rmsd 2.97564e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31131999 vol min/aver 0.343! load imb.: force 10.8% pme mesh/force 1.100 Step Time 31132000 62264.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52687e+03 2.45735e+04 1.80424e+04 1.76153e+02 3.40968e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56607e+04 -2.85868e+03 -2.57741e+05 6.29321e+02 -1.43581e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57576e+04 -8.78235e+04 1.09651e+06 2.98446e+02 7.20063e+01 Constr. rmsd 3.12158e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31132999 vol min/aver 0.337! load imb.: force 9.5% pme mesh/force 1.119 Step Time 31133000 62266.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.73069e+03 2.40871e+04 1.78995e+04 1.79848e+02 3.53605e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61897e+04 -2.17672e+03 -2.58975e+05 6.18125e+02 -1.43910e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55567e+04 -8.83537e+04 1.09649e+06 2.97372e+02 2.29744e+01 Constr. rmsd 3.14140e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31133999 vol min/aver 0.331! load imb.: force 9.8% pme mesh/force 1.077 Step Time 31134000 62268.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45972e+03 2.42439e+04 1.79470e+04 1.76632e+02 3.55348e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60832e+04 -2.33397e+03 -2.59183e+05 6.19368e+02 -1.44434e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52098e+04 -8.92240e+04 1.09661e+06 2.95515e+02 3.77768e+02 Constr. rmsd 2.99157e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31134999 vol min/aver 0.338! load imb.: force 7.9% pme mesh/force 1.085 Step Time 31135000 62270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49202e+03 2.45477e+04 1.78754e+04 1.75541e+02 3.44577e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56720e+04 -1.78601e+03 -2.60121e+05 6.74965e+02 -1.45024e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54653e+04 -8.95587e+04 1.09664e+06 2.96882e+02 -1.24516e+01 Constr. rmsd 3.08998e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31135999 vol min/aver 0.336! load imb.: force 17.9% pme mesh/force 1.021 Step Time 31136000 62272.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50548e+03 2.44221e+04 1.78966e+04 1.91680e+02 3.35798e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55694e+04 -2.76855e+03 -2.57943e+05 6.39161e+02 -1.44129e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56310e+04 -8.84979e+04 1.09660e+06 2.97769e+02 -3.53561e+02 Constr. rmsd 3.07757e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31136999 vol min/aver 0.356! load imb.: force 12.9% pme mesh/force 1.096 Step Time 31137000 62274.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52599e+03 2.41846e+04 1.79003e+04 1.37281e+02 3.41931e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56804e+04 -2.00919e+03 -2.58718e+05 6.78185e+02 -1.44202e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55257e+04 -8.86758e+04 1.09657e+06 2.97205e+02 3.16517e+02 Constr. rmsd 3.06768e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31137999 vol min/aver 0.350! load imb.: force 10.1% pme mesh/force 1.066 Step Time 31138000 62276.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55753e+03 2.45658e+04 1.79590e+04 1.96565e+02 3.50143e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56885e+04 -1.96287e+03 -2.58985e+05 6.21111e+02 -1.43858e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55774e+04 -8.82806e+04 1.09659e+06 2.97482e+02 2.32406e+01 Constr. rmsd 3.05371e-06 DD step 31138999 vol min/aver 0.348 load imb.: force 9.9% pme mesh/force 1.064 Step Time 31139000 62278.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57942e+03 2.44638e+04 1.78985e+04 1.61243e+02 3.53570e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56409e+04 -2.47051e+03 -2.58405e+05 6.59382e+02 -1.43937e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56279e+04 -8.83087e+04 1.09664e+06 2.97753e+02 5.62090e+02 Constr. rmsd 2.95442e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31139999 vol min/aver 0.331! load imb.: force 12.4% pme mesh/force 1.076 Step Time 31140000 62280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65743e+03 2.48492e+04 1.78846e+04 1.67830e+02 3.26698e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54641e+04 -2.12600e+03 -2.58241e+05 6.49751e+02 -1.43427e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57982e+04 -8.76290e+04 1.09663e+06 2.98664e+02 -1.79138e+02 Constr. rmsd 3.09826e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31140999 vol min/aver 0.339! load imb.: force 8.5% pme mesh/force 1.109 Step Time 31141000 62282.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53336e+03 2.45099e+04 1.79413e+04 1.74346e+02 3.35501e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55429e+04 -2.46304e+03 -2.58242e+05 5.90487e+02 -1.44058e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47899e+04 -8.92678e+04 1.09675e+06 2.93267e+02 -2.55534e+02 Constr. rmsd 2.88980e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31141999 vol min/aver 0.323! load imb.: force 15.0% pme mesh/force 1.048 Step Time 31142000 62284.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45062e+03 2.43140e+04 1.78356e+04 1.66388e+02 3.31786e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56716e+04 -2.66817e+03 -2.58541e+05 6.15791e+02 -1.44838e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55137e+04 -8.93240e+04 1.09678e+06 2.97141e+02 -2.53055e+02 Constr. rmsd 3.12600e-06 DD step 31142999 vol min/aver 0.337 load imb.: force 12.8% pme mesh/force 1.068 Step Time 31143000 62286.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44524e+03 2.45009e+04 1.79218e+04 1.91175e+02 3.49490e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56199e+04 -2.87501e+03 -2.58147e+05 6.31933e+02 -1.44216e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57353e+04 -8.84808e+04 1.09681e+06 2.98327e+02 -1.50376e+02 Constr. rmsd 3.01673e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31143999 vol min/aver 0.337! load imb.: force 9.0% pme mesh/force 1.080 Step Time 31144000 62288.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45481e+03 2.41183e+04 1.77904e+04 1.77006e+02 3.44548e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59614e+04 -2.16007e+03 -2.59442e+05 6.11822e+02 -1.45043e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52258e+04 -8.98174e+04 1.09683e+06 2.95600e+02 -5.11731e+01 Constr. rmsd 3.08750e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31144999 vol min/aver 0.342! load imb.: force 11.0% pme mesh/force 1.071 Step Time 31145000 62290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31985e+03 2.43486e+04 1.79713e+04 1.95294e+02 3.47330e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58623e+04 -2.12338e+03 -2.59590e+05 6.49333e+02 -1.44893e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52989e+04 -8.95945e+04 1.09678e+06 2.95992e+02 -7.41601e+01 Constr. rmsd 2.96486e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31145999 vol min/aver 0.338! load imb.: force 12.1% pme mesh/force 1.063 Step Time 31146000 62292.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41392e+03 2.42808e+04 1.80038e+04 2.04869e+02 3.38062e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57328e+04 -2.00988e+03 -2.58813e+05 6.49977e+02 -1.44157e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53615e+04 -8.87950e+04 1.09663e+06 2.96327e+02 -2.57355e+02 Constr. rmsd 2.96879e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31146999 vol min/aver 0.335! load imb.: force 10.8% pme mesh/force 1.088 Step Time 31147000 62294.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50227e+03 2.42219e+04 1.82199e+04 2.39526e+02 3.40308e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59586e+04 -2.29414e+03 -2.58693e+05 6.31753e+02 -1.43811e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55864e+04 -8.82242e+04 1.09670e+06 2.97530e+02 -1.86368e+02 Constr. rmsd 3.05048e-06 DD step 31147999 vol min/aver 0.347 load imb.: force 9.5% pme mesh/force 1.082 Step Time 31148000 62296.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60736e+03 2.42556e+04 1.79237e+04 1.67576e+02 3.33779e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58697e+04 -1.97592e+03 -2.59558e+05 6.12584e+02 -1.44760e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53420e+04 -8.94179e+04 1.09699e+06 2.96222e+02 -3.45373e+02 Constr. rmsd 3.07255e-06 DD step 31148999 vol min/aver 0.355 load imb.: force 11.0% pme mesh/force 1.123 Step Time 31149000 62298.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52436e+03 2.41682e+04 1.78872e+04 1.84363e+02 3.39106e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59201e+04 -2.03521e+03 -2.59796e+05 6.25478e+02 -1.45131e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47668e+04 -9.03638e+04 1.09705e+06 2.93143e+02 -2.87966e+01 Constr. rmsd 2.90902e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31149999 vol min/aver 0.345! load imb.: force 11.7% pme mesh/force 1.092 Step Time 31150000 62300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33667e+03 2.39473e+04 1.79034e+04 1.63730e+02 3.49212e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58664e+04 -2.22910e+03 -2.59196e+05 6.70410e+02 -1.45045e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48754e+04 -9.01695e+04 1.09694e+06 2.93724e+02 -2.80048e+02 Constr. rmsd 3.00672e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31150999 vol min/aver 0.357! load imb.: force 11.8% pme mesh/force 1.085 Step Time 31151000 62302.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46517e+03 2.41548e+04 1.79273e+04 1.93964e+02 3.43245e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58145e+04 -2.40185e+03 -2.58854e+05 6.31488e+02 -1.44636e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55830e+04 -8.90532e+04 1.09695e+06 2.97512e+02 -1.25632e+02 Constr. rmsd 3.12510e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31151999 vol min/aver 0.351! load imb.: force 8.0% pme mesh/force 1.098 Step Time 31152000 62304.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52106e+03 2.42735e+04 1.79186e+04 1.78664e+02 3.31175e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56346e+04 -1.65886e+03 -2.59704e+05 6.43786e+02 -1.44881e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50294e+04 -8.98519e+04 1.09696e+06 2.94549e+02 6.43538e+01 Constr. rmsd 2.89672e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31152999 vol min/aver 0.357! load imb.: force 8.9% pme mesh/force 1.098 Step Time 31153000 62306.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48705e+03 2.40249e+04 1.78191e+04 1.84369e+02 3.52738e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60693e+04 -2.29337e+03 -2.59317e+05 6.11628e+02 -1.44887e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56002e+04 -8.92866e+04 1.09711e+06 2.97604e+02 2.43769e+02 Constr. rmsd 3.04550e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31153999 vol min/aver 0.354! load imb.: force 10.3% pme mesh/force 1.089 Step Time 31154000 62308.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33001e+03 2.40932e+04 1.78100e+04 1.63767e+02 3.49495e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57422e+04 -1.71814e+03 -2.59579e+05 6.31292e+02 -1.45032e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46548e+04 -9.03775e+04 1.09724e+06 2.92544e+02 2.90348e+02 Constr. rmsd 2.94820e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31154999 vol min/aver 0.355! load imb.: force 11.1% pme mesh/force 1.072 Step Time 31155000 62310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38399e+03 2.40404e+04 1.79086e+04 1.75982e+02 3.44680e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58765e+04 -1.58751e+03 -2.60158e+05 6.04629e+02 -1.45309e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46565e+04 -9.06522e+04 1.09722e+06 2.92553e+02 6.06082e-01 Constr. rmsd 3.06508e-06 DD step 31155999 vol min/aver 0.366 load imb.: force 10.4% pme mesh/force 1.098 Step Time 31156000 62312.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65826e+03 2.41633e+04 1.78474e+04 1.72862e+02 3.46399e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57325e+04 -2.22353e+03 -2.59297e+05 6.80245e+02 -1.44802e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56133e+04 -8.91884e+04 1.09740e+06 2.97674e+02 -5.21943e+02 Constr. rmsd 2.99551e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31156999 vol min/aver 0.340! load imb.: force 10.9% pme mesh/force 1.106 Step Time 31157000 62314.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45635e+03 2.43195e+04 1.78855e+04 1.64957e+02 3.49279e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58088e+04 -2.53406e+03 -2.58964e+05 6.54117e+02 -1.44716e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51341e+04 -8.95820e+04 1.09740e+06 2.95110e+02 -5.02565e+02 Constr. rmsd 3.01887e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31157999 vol min/aver 0.340! load imb.: force 10.1% pme mesh/force 1.090 Step Time 31158000 62316.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54184e+03 2.43054e+04 1.79841e+04 2.18792e+02 3.35574e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58722e+04 -2.06336e+03 -2.59216e+05 6.54719e+02 -1.44347e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52043e+04 -8.91423e+04 1.09752e+06 2.95485e+02 -1.75559e+02 Constr. rmsd 3.02984e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31158999 vol min/aver 0.331! load imb.: force 15.4% pme mesh/force 1.051 Step Time 31159000 62318.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59482e+03 2.46956e+04 1.80804e+04 1.78762e+02 3.37223e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57943e+04 -2.61354e+03 -2.59358e+05 6.46496e+02 -1.44609e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58252e+04 -8.87833e+04 1.09767e+06 2.98809e+02 7.95991e+01 Constr. rmsd 2.95992e-06 DD step 31159999 vol min/aver 0.359 load imb.: force 12.5% pme mesh/force 1.078 Step Time 31160000 62320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56183e+03 2.44913e+04 1.79678e+04 1.97996e+02 3.48984e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60418e+04 -2.40425e+03 -2.58625e+05 6.01160e+02 -1.43678e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52293e+04 -8.84482e+04 1.09754e+06 2.95619e+02 2.76107e+01 Constr. rmsd 2.88798e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31160999 vol min/aver 0.355! load imb.: force 9.7% pme mesh/force 1.060 Step Time 31161000 62322.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52587e+03 2.42658e+04 1.80484e+04 1.88947e+02 3.53353e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60422e+04 -2.19707e+03 -2.58770e+05 6.45325e+02 -1.43717e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64511e+04 -8.72656e+04 1.09751e+06 3.02159e+02 6.32101e+02 Constr. rmsd 3.12135e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31161999 vol min/aver 0.356! load imb.: force 11.8% pme mesh/force 1.094 Step Time 31162000 62324.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46703e+03 2.47983e+04 1.79636e+04 2.02456e+02 3.46390e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59032e+04 -2.82661e+03 -2.58430e+05 6.00712e+02 -1.43858e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59746e+04 -8.78830e+04 1.09753e+06 2.99608e+02 3.14158e+02 Constr. rmsd 3.05865e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31162999 vol min/aver 0.362! load imb.: force 8.7% pme mesh/force 1.103 Step Time 31163000 62326.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61873e+03 2.43585e+04 1.78659e+04 1.99761e+02 3.39594e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57518e+04 -2.60999e+03 -2.58425e+05 6.03512e+02 -1.44241e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47628e+04 -8.94785e+04 1.09760e+06 2.93122e+02 3.37027e+02 Constr. rmsd 3.00392e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31163999 vol min/aver 0.342! load imb.: force 12.8% pme mesh/force 1.084 Step Time 31164000 62328.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51189e+03 2.41062e+04 1.77270e+04 2.21899e+02 3.37969e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60015e+04 -2.35375e+03 -2.59683e+05 6.30821e+02 -1.45458e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52766e+04 -9.01813e+04 1.09765e+06 2.95872e+02 -2.10299e+02 Constr. rmsd 2.95297e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31164999 vol min/aver 0.312! load imb.: force 10.3% pme mesh/force 1.085 Step Time 31165000 62330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41349e+03 2.42779e+04 1.80438e+04 1.66010e+02 3.47724e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57189e+04 -2.36860e+03 -2.59534e+05 6.24587e+02 -1.45181e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48087e+04 -9.03720e+04 1.09772e+06 2.93367e+02 -1.38222e+02 Constr. rmsd 2.83876e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31165999 vol min/aver 0.296! load imb.: force 12.4% pme mesh/force 1.064 Step Time 31166000 62332.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48084e+03 2.46138e+04 1.78562e+04 1.82321e+02 3.39747e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57656e+04 -1.91717e+03 -2.59175e+05 6.31899e+02 -1.44164e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51384e+04 -8.90257e+04 1.09780e+06 2.95132e+02 1.74626e+02 Constr. rmsd 2.97641e-06 DD step 31166999 vol min/aver 0.323 load imb.: force 11.9% pme mesh/force 1.108 Step Time 31167000 62334.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57175e+03 2.44458e+04 1.80013e+04 2.01330e+02 3.31413e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58458e+04 -1.89772e+03 -2.59348e+05 6.03647e+02 -1.44262e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51431e+04 -8.91185e+04 1.09777e+06 2.95157e+02 -3.16757e+01 Constr. rmsd 2.88627e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31167999 vol min/aver 0.309! load imb.: force 8.1% pme mesh/force 1.116 Step Time 31168000 62336.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45176e+03 2.41909e+04 1.79396e+04 1.87719e+02 3.38412e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58147e+04 -3.08312e+03 -2.57933e+05 5.85823e+02 -1.44462e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49320e+04 -8.95295e+04 1.09774e+06 2.94028e+02 -5.16461e+02 Constr. rmsd 3.01138e-06 DD step 31168999 vol min/aver 0.336 load imb.: force 8.7% pme mesh/force 1.087 Step Time 31169000 62338.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45753e+03 2.49425e+04 1.79159e+04 1.97792e+02 3.40224e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58590e+04 -2.66575e+03 -2.57574e+05 5.99434e+02 -1.42865e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51417e+04 -8.77233e+04 1.09782e+06 2.95150e+02 1.47606e+02 Constr. rmsd 3.00773e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31169999 vol min/aver 0.325! load imb.: force 12.1% pme mesh/force 1.056 Step Time 31170000 62340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66171e+03 2.44962e+04 1.79991e+04 1.74439e+02 3.56255e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60811e+04 -2.75592e+03 -2.58072e+05 6.22393e+02 -1.43230e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59953e+04 -8.72347e+04 1.09791e+06 2.99719e+02 1.62100e+02 Constr. rmsd 3.04605e-06 DD step 31170999 vol min/aver 0.344 load imb.: force 11.4% pme mesh/force 1.153 Step Time 31171000 62342.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52328e+03 2.44874e+04 1.77846e+04 1.98515e+02 3.41837e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61608e+04 -2.60385e+03 -2.58195e+05 5.86939e+02 -1.43639e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56481e+04 -8.79912e+04 1.09804e+06 2.97861e+02 -8.43785e+00 Constr. rmsd 2.97647e-06 DD step 31171999 vol min/aver 0.352 load imb.: force 9.5% pme mesh/force 1.091 Step Time 31172000 62344.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52476e+03 2.43774e+04 1.78345e+04 1.80662e+02 3.46854e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59861e+04 -2.49327e+03 -2.58822e+05 6.22761e+02 -1.44321e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56338e+04 -8.86872e+04 1.09804e+06 2.97784e+02 -6.53672e+01 Constr. rmsd 3.08833e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31172999 vol min/aver 0.337! load imb.: force 11.2% pme mesh/force 1.091 Step Time 31173000 62346.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33965e+03 2.45473e+04 1.78441e+04 1.95294e+02 3.32563e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60712e+04 -2.38318e+03 -2.58650e+05 6.32259e+02 -1.44077e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61089e+04 -8.79684e+04 1.09792e+06 3.00327e+02 -2.49383e+02 Constr. rmsd 3.05332e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31173999 vol min/aver 0.340! load imb.: force 9.0% pme mesh/force 1.120 Step Time 31174000 62348.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40596e+03 2.47663e+04 1.80097e+04 1.75400e+02 3.53505e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61302e+04 -2.04482e+03 -2.58819e+05 6.58339e+02 -1.43183e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58731e+04 -8.73100e+04 1.09811e+06 2.99065e+02 8.57011e+02 Constr. rmsd 2.98325e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31174999 vol min/aver 0.358! load imb.: force 9.4% pme mesh/force 1.112 Step Time 31175000 62350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59008e+03 2.44833e+04 1.78638e+04 1.64322e+02 3.36706e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60751e+04 -2.70068e+03 -2.57999e+05 5.93566e+02 -1.43562e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48251e+04 -8.87372e+04 1.09800e+06 2.93455e+02 -2.18610e+02 Constr. rmsd 2.91761e-06 DD step 31175999 vol min/aver 0.360 load imb.: force 9.9% pme mesh/force 1.080 Step Time 31176000 62352.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64034e+03 2.42781e+04 1.80120e+04 1.71765e+02 3.41578e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59728e+04 -2.47324e+03 -2.58781e+05 5.66473e+02 -1.44197e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53599e+04 -8.88374e+04 1.09808e+06 2.96318e+02 -1.60878e+02 Constr. rmsd 3.03232e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31176999 vol min/aver 0.358! load imb.: force 11.1% pme mesh/force 1.083 Step Time 31177000 62354.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41867e+03 2.42206e+04 1.77730e+04 1.72719e+02 3.44299e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59634e+04 -2.07501e+03 -2.59023e+05 6.10781e+02 -1.44495e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55950e+04 -8.89004e+04 1.09805e+06 2.97576e+02 2.50205e+02 Constr. rmsd 3.02175e-06 DD step 31177999 vol min/aver 0.360 load imb.: force 13.4% pme mesh/force 1.066 Step Time 31178000 62356.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63173e+03 2.45032e+04 1.80070e+04 1.91112e+02 3.38267e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60687e+04 -2.65465e+03 -2.58207e+05 6.40315e+02 -1.43437e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61601e+04 -8.72773e+04 1.09821e+06 3.00601e+02 -1.81044e+02 Constr. rmsd 3.05817e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31178999 vol min/aver 0.350! load imb.: force 12.2% pme mesh/force 1.087 Step Time 31179000 62358.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46315e+03 2.41972e+04 1.80393e+04 1.75542e+02 3.57244e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59770e+04 -2.28115e+03 -2.59114e+05 6.60654e+02 -1.44309e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53103e+04 -8.89992e+04 1.09828e+06 2.96052e+02 1.08853e+02 Constr. rmsd 3.04047e-06 DD step 31179999 vol min/aver 0.368 load imb.: force 8.5% pme mesh/force 1.078 Step Time 31180000 62360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44359e+03 2.46471e+04 1.78257e+04 2.17536e+02 3.35879e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58604e+04 -2.49679e+03 -2.58798e+05 6.13829e+02 -1.44328e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53373e+04 -8.89909e+04 1.09837e+06 2.96197e+02 -1.01274e+02 Constr. rmsd 2.96037e-06 DD step 31180999 vol min/aver 0.366 load imb.: force 10.9% pme mesh/force 1.089 Step Time 31181000 62362.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46169e+03 2.46290e+04 1.79357e+04 1.91388e+02 3.45696e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59358e+04 -2.58878e+03 -2.58736e+05 6.21630e+02 -1.44093e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56141e+04 -8.84789e+04 1.09843e+06 2.97679e+02 -6.22947e+01 Constr. rmsd 3.01926e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31181999 vol min/aver 0.354! load imb.: force 10.9% pme mesh/force 1.062 Step Time 31182000 62364.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64202e+03 2.45850e+04 1.79825e+04 2.22482e+02 3.35955e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60456e+04 -1.95592e+03 -2.58716e+05 5.68548e+02 -1.43266e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52658e+04 -8.80006e+04 1.09841e+06 2.95814e+02 2.40912e+02 Constr. rmsd 2.78964e-06 DD step 31182999 vol min/aver 0.352 load imb.: force 10.1% pme mesh/force 1.065 Step Time 31183000 62366.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53013e+03 2.44003e+04 1.79980e+04 1.59220e+02 3.48328e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59533e+04 -1.81257e+03 -2.59624e+05 6.22778e+02 -1.44289e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51441e+04 -8.91450e+04 1.09847e+06 2.95163e+02 1.20379e+02 Constr. rmsd 2.99790e-06 DD step 31183999 vol min/aver 0.352 load imb.: force 9.9% pme mesh/force 1.048 Step Time 31184000 62368.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60335e+03 2.47417e+04 1.79532e+04 2.26461e+02 3.35837e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58198e+04 -2.26901e+03 -2.59272e+05 5.77822e+02 -1.44260e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51637e+04 -8.90961e+04 1.09844e+06 2.95268e+02 -1.49370e+02 Constr. rmsd 2.89720e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31184999 vol min/aver 0.374! load imb.: force 9.2% pme mesh/force 1.100 Step Time 31185000 62370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52014e+03 2.44332e+04 1.79001e+04 1.75643e+02 3.42811e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57618e+04 -2.19974e+03 -2.59514e+05 6.34875e+02 -1.44860e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50102e+04 -8.98500e+04 1.09857e+06 2.94446e+02 -1.05446e+02 Constr. rmsd 2.97573e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31185999 vol min/aver 0.366! load imb.: force 8.3% pme mesh/force 1.085 Step Time 31186000 62372.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62892e+03 2.41333e+04 1.78804e+04 1.64243e+02 3.48774e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58794e+04 -2.70852e+03 -2.58742e+05 6.10325e+02 -1.44666e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46077e+04 -9.00586e+04 1.09844e+06 2.92292e+02 -1.99580e+02 Constr. rmsd 2.94678e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31186999 vol min/aver 0.366! load imb.: force 15.2% pme mesh/force 1.113 Step Time 31187000 62374.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52277e+03 2.45620e+04 1.77524e+04 1.61832e+02 3.39403e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57699e+04 -2.05117e+03 -2.59344e+05 5.69789e+02 -1.44662e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46352e+04 -9.00272e+04 1.09852e+06 2.92439e+02 3.21176e+02 Constr. rmsd 2.98821e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31187999 vol min/aver 0.361! load imb.: force 9.2% pme mesh/force 1.088 Step Time 31188000 62376.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33580e+03 2.44470e+04 1.78716e+04 1.87045e+02 3.43463e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57762e+04 -2.62106e+03 -2.59018e+05 6.08064e+02 -1.44979e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54411e+04 -8.95380e+04 1.09854e+06 2.96753e+02 -2.33434e+02 Constr. rmsd 3.01731e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31188999 vol min/aver 0.371! load imb.: force 12.1% pme mesh/force 1.084 Step Time 31189000 62378.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41596e+03 2.45043e+04 1.79042e+04 1.85853e+02 3.39689e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58157e+04 -2.26842e+03 -2.58730e+05 6.31565e+02 -1.44144e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50771e+04 -8.90664e+04 1.09847e+06 2.94804e+02 4.96126e+01 Constr. rmsd 2.93705e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31189999 vol min/aver 0.356! load imb.: force 11.4% pme mesh/force 1.050 Step Time 31190000 62380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50595e+03 2.41373e+04 1.79251e+04 2.24426e+02 3.40644e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59520e+04 -2.81333e+03 -2.58711e+05 6.34443e+02 -1.44739e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51665e+04 -8.95721e+04 1.09856e+06 2.95283e+02 -4.60737e+02 Constr. rmsd 3.07200e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31190999 vol min/aver 0.354! load imb.: force 11.7% pme mesh/force 1.077 Step Time 31191000 62382.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55313e+03 2.39021e+04 1.78619e+04 1.36147e+02 3.43039e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60992e+04 -3.11301e+03 -2.58620e+05 5.80982e+02 -1.45169e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49142e+04 -9.02552e+04 1.09866e+06 2.93932e+02 -4.78721e+02 Constr. rmsd 3.03860e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31191999 vol min/aver 0.365! load imb.: force 8.3% pme mesh/force 1.066 Step Time 31192000 62384.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59920e+03 2.43324e+04 1.79074e+04 2.47806e+02 3.46249e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59753e+04 -2.06932e+03 -2.59195e+05 6.15141e+02 -1.44124e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54006e+04 -8.87238e+04 1.09875e+06 2.96536e+02 3.73821e+02 Constr. rmsd 2.97383e-06 DD step 31192999 vol min/aver 0.348 load imb.: force 11.7% pme mesh/force 1.048 Step Time 31193000 62386.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63289e+03 2.46514e+04 1.78659e+04 1.52764e+02 3.36732e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57301e+04 -2.53617e+03 -2.58026e+05 6.18886e+02 -1.43543e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52246e+04 -8.83183e+04 1.09872e+06 2.95594e+02 5.11265e+01 Constr. rmsd 3.03837e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31193999 vol min/aver 0.360! load imb.: force 13.2% pme mesh/force 1.083 Step Time 31194000 62388.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46744e+03 2.41676e+04 1.79919e+04 2.00376e+02 3.31225e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58618e+04 -2.58801e+03 -2.58890e+05 6.16049e+02 -1.44860e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45979e+04 -9.02625e+04 1.09871e+06 2.92239e+02 -6.45770e+02 Constr. rmsd 2.94210e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31194999 vol min/aver 0.350! load imb.: force 7.0% pme mesh/force 1.064 Step Time 31195000 62390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46552e+03 2.43083e+04 1.78503e+04 1.76278e+02 3.37686e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59503e+04 -2.80372e+03 -2.59031e+05 6.44049e+02 -1.45063e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50845e+04 -8.99789e+04 1.09882e+06 2.94844e+02 -4.63464e+01 Constr. rmsd 2.91072e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31195999 vol min/aver 0.339! load imb.: force 11.2% pme mesh/force 1.085 Step Time 31196000 62392.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63110e+03 2.41492e+04 1.79693e+04 1.73885e+02 3.42156e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58004e+04 -2.16449e+03 -2.59190e+05 5.92907e+02 -1.44616e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51558e+04 -8.94606e+04 1.09890e+06 2.95225e+02 1.68979e+02 Constr. rmsd 2.92917e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31196999 vol min/aver 0.367! load imb.: force 10.2% pme mesh/force 1.083 Step Time 31197000 62394.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52879e+03 2.40535e+04 1.78103e+04 1.91548e+02 3.40391e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59059e+04 -1.76164e+03 -2.59982e+05 5.79621e+02 -1.45270e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43177e+04 -9.09523e+04 1.09880e+06 2.90740e+02 5.17910e+02 Constr. rmsd 2.96186e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31197999 vol min/aver 0.350! load imb.: force 10.1% pme mesh/force 1.057 Step Time 31198000 62396.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41381e+03 2.46454e+04 1.79959e+04 1.67006e+02 3.46830e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58827e+04 -2.10608e+03 -2.59884e+05 6.41903e+02 -1.44775e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45131e+04 -9.02616e+04 1.09889e+06 2.91785e+02 -9.82111e+01 Constr. rmsd 2.95301e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31198999 vol min/aver 0.352! load imb.: force 9.2% pme mesh/force 1.080 Step Time 31199000 62398.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33946e+03 2.40951e+04 1.80247e+04 1.71888e+02 3.45145e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58824e+04 -2.08942e+03 -2.59133e+05 6.17361e+02 -1.44640e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52106e+04 -8.94294e+04 1.09883e+06 2.95519e+02 1.68458e+02 Constr. rmsd 2.88874e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31199999 vol min/aver 0.340! load imb.: force 13.0% pme mesh/force 1.069 Step Time 31200000 62400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62932e+03 2.42228e+04 1.78445e+04 2.18355e+02 3.31545e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57829e+04 -2.12263e+03 -2.59504e+05 5.83105e+02 -1.45030e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50100e+04 -9.00204e+04 1.09895e+06 2.94445e+02 -4.19964e+02 Constr. rmsd 2.90520e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31200999 vol min/aver 0.357! load imb.: force 11.4% pme mesh/force 1.068 Step Time 31201000 62402.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56820e+03 2.41182e+04 1.79166e+04 1.79216e+02 3.36074e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57575e+04 -2.83915e+03 -2.58361e+05 6.20256e+02 -1.44680e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55341e+04 -8.91455e+04 1.09906e+06 2.97250e+02 -5.20286e+02 Constr. rmsd 3.05844e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31201999 vol min/aver 0.351! load imb.: force 9.4% pme mesh/force 1.051 Step Time 31202000 62404.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48968e+03 2.46319e+04 1.80102e+04 1.96547e+02 3.46595e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57527e+04 -2.61936e+03 -2.58742e+05 6.19094e+02 -1.44195e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58972e+04 -8.82980e+04 1.09915e+06 2.99194e+02 2.73623e+02 Constr. rmsd 2.93261e-06 DD step 31202999 vol min/aver 0.352 load imb.: force 10.2% pme mesh/force 1.054 Step Time 31203000 62406.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59263e+03 2.41564e+04 1.80483e+04 2.07584e+02 3.47015e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60022e+04 -2.34183e+03 -2.59142e+05 6.81911e+02 -1.44324e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56397e+04 -8.86844e+04 1.09917e+06 2.97816e+02 9.38906e+01 Constr. rmsd 2.97693e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31203999 vol min/aver 0.363! load imb.: force 9.4% pme mesh/force 1.115 Step Time 31204000 62408.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58903e+03 2.42380e+04 1.78290e+04 2.23586e+02 3.41998e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57962e+04 -2.32405e+03 -2.59364e+05 6.45837e+02 -1.44946e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54342e+04 -8.95122e+04 1.09909e+06 2.96715e+02 2.70095e+02 Constr. rmsd 2.92865e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31204999 vol min/aver 0.359! load imb.: force 9.6% pme mesh/force 1.089 Step Time 31205000 62410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32562e+03 2.40416e+04 1.79139e+04 1.91882e+02 3.47867e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58295e+04 -2.23403e+03 -2.59291e+05 6.33261e+02 -1.45111e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47693e+04 -9.03414e+04 1.09906e+06 2.93157e+02 1.39019e+02 Constr. rmsd 2.96153e-06 DD step 31205999 vol min/aver 0.330 load imb.: force 18.1% pme mesh/force 1.054 Step Time 31206000 62412.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31334e+03 2.40910e+04 1.77668e+04 1.76524e+02 3.38042e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58154e+04 -2.02165e+03 -2.59276e+05 6.62816e+02 -1.45091e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49239e+04 -9.01672e+04 1.09906e+06 2.93984e+02 3.45666e+02 Constr. rmsd 3.03805e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31206999 vol min/aver 0.345! load imb.: force 16.4% pme mesh/force 1.075 Step Time 31207000 62414.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39908e+03 2.44165e+04 1.78505e+04 1.56117e+02 3.44895e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60564e+04 -2.24495e+03 -2.58883e+05 6.32334e+02 -1.44168e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54136e+04 -8.87546e+04 1.09903e+06 2.96605e+02 7.54163e+01 Constr. rmsd 2.94887e-06 DD step 31207999 vol min/aver 0.347 load imb.: force 13.1% pme mesh/force 1.029 Step Time 31208000 62416.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45085e+03 2.38905e+04 1.78499e+04 1.83164e+02 3.43523e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59584e+04 -2.55967e+03 -2.59069e+05 6.19430e+02 -1.45241e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44918e+04 -9.07495e+04 1.09915e+06 2.91672e+02 4.62924e+00 Constr. rmsd 2.87244e-06 DD step 31208999 vol min/aver 0.338 load imb.: force 10.3% pme mesh/force 1.067 Step Time 31209000 62418.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50051e+03 2.45363e+04 1.78954e+04 1.99714e+02 3.41789e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58385e+04 -2.19705e+03 -2.58929e+05 5.93621e+02 -1.44144e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49260e+04 -8.92179e+04 1.09919e+06 2.93996e+02 -3.11397e+01 Constr. rmsd 2.93334e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31209999 vol min/aver 0.356! load imb.: force 10.3% pme mesh/force 1.063 Step Time 31210000 62420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50690e+03 2.42760e+04 1.79569e+04 1.96821e+02 3.42785e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59259e+04 -2.30648e+03 -2.58672e+05 6.04353e+02 -1.44084e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52913e+04 -8.87924e+04 1.09911e+06 2.95951e+02 1.67187e+02 Constr. rmsd 2.94483e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31210999 vol min/aver 0.346! load imb.: force 12.9% pme mesh/force 1.045 Step Time 31211000 62422.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67110e+03 2.40391e+04 1.78896e+04 1.90158e+02 3.57027e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60656e+04 -2.25821e+03 -2.59302e+05 6.17629e+02 -1.44516e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54761e+04 -8.90404e+04 1.09913e+06 2.96940e+02 -1.23222e+02 Constr. rmsd 2.94052e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31211999 vol min/aver 0.361! load imb.: force 10.8% pme mesh/force 1.045 Step Time 31212000 62424.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60820e+03 2.40097e+04 1.78654e+04 1.74195e+02 3.44925e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58534e+04 -2.47130e+03 -2.58280e+05 6.32079e+02 -1.44159e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56989e+04 -8.84602e+04 1.09916e+06 2.98133e+02 -2.29435e+02 Constr. rmsd 3.07124e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31212999 vol min/aver 0.336! load imb.: force 11.1% pme mesh/force 1.092 Step Time 31213000 62426.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47176e+03 2.38953e+04 1.77057e+04 1.94099e+02 3.43366e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61045e+04 -2.69137e+03 -2.58953e+05 6.01826e+02 -1.45238e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51619e+04 -9.00761e+04 1.09917e+06 2.95258e+02 -2.66048e+02 Constr. rmsd 2.98302e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31213999 vol min/aver 0.339! load imb.: force 9.6% pme mesh/force 1.064 Step Time 31214000 62428.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32762e+03 2.41165e+04 1.78476e+04 1.60862e+02 3.41615e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58158e+04 -2.38173e+03 -2.59041e+05 6.66584e+02 -1.45072e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49947e+04 -9.00769e+04 1.09943e+06 2.94363e+02 3.32487e+02 Constr. rmsd 2.92898e-06 DD step 31214999 vol min/aver 0.330 load imb.: force 11.6% pme mesh/force 1.056 Step Time 31215000 62430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54033e+03 2.43479e+04 1.78201e+04 1.81893e+02 3.38820e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56392e+04 -1.99757e+03 -2.59067e+05 6.43863e+02 -1.44503e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59912e+04 -8.85123e+04 1.09947e+06 2.99697e+02 -3.47724e+02 Constr. rmsd 3.05292e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31215999 vol min/aver 0.330! load imb.: force 9.5% pme mesh/force 1.112 Step Time 31216000 62432.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42906e+03 2.45791e+04 1.78960e+04 1.56228e+02 3.28476e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57960e+04 -2.20733e+03 -2.58959e+05 6.40060e+02 -1.44385e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58831e+04 -8.85021e+04 1.09947e+06 2.99118e+02 3.60780e+02 Constr. rmsd 3.06572e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31216999 vol min/aver 0.352! load imb.: force 12.7% pme mesh/force 1.097 Step Time 31217000 62434.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37229e+03 2.44272e+04 1.79237e+04 1.89273e+02 3.43113e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59612e+04 -1.84039e+03 -2.59409e+05 6.31430e+02 -1.44313e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60139e+04 -8.82994e+04 1.09976e+06 2.99818e+02 3.82336e+02 Constr. rmsd 3.14663e-06 DD step 31217999 vol min/aver 0.352 load imb.: force 9.7% pme mesh/force 1.040 Step Time 31218000 62436.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55418e+03 2.44567e+04 1.80054e+04 2.11554e+02 3.32861e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59055e+04 -2.25728e+03 -2.59020e+05 6.67083e+02 -1.44149e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53957e+04 -8.87530e+04 1.09973e+06 2.96509e+02 8.23959e+01 Constr. rmsd 2.99917e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31218999 vol min/aver 0.347! load imb.: force 8.8% pme mesh/force 1.048 Step Time 31219000 62438.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28634e+03 2.41309e+04 1.79218e+04 1.95340e+02 3.46973e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61137e+04 -1.74873e+03 -2.59837e+05 6.75933e+02 -1.44793e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49591e+04 -8.98334e+04 1.09960e+06 2.94173e+02 4.31894e+02 Constr. rmsd 2.86939e-06 DD step 31219999 vol min/aver 0.347 load imb.: force 13.7% pme mesh/force 1.080 Step Time 31220000 62440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47332e+03 2.42235e+04 1.80334e+04 1.83724e+02 3.38756e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59610e+04 -2.28622e+03 -2.59015e+05 6.36067e+02 -1.44402e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51648e+04 -8.92375e+04 1.09972e+06 2.95274e+02 -9.92894e+01 Constr. rmsd 3.03728e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31220999 vol min/aver 0.364! load imb.: force 9.1% pme mesh/force 1.075 Step Time 31221000 62442.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61124e+03 2.42772e+04 1.77563e+04 1.85964e+02 3.40210e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60024e+04 -2.85311e+03 -2.58533e+05 6.01072e+02 -1.44550e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51859e+04 -8.93638e+04 1.09972e+06 2.95387e+02 -4.64395e+02 Constr. rmsd 2.92193e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31221999 vol min/aver 0.360! load imb.: force 11.7% pme mesh/force 1.046 Step Time 31222000 62444.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49209e+03 2.43964e+04 1.78326e+04 1.87961e+02 3.31905e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57158e+04 -1.36724e+03 -2.59230e+05 6.25903e+02 -1.44027e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56191e+04 -8.84084e+04 1.09972e+06 2.97705e+02 3.38782e+02 Constr. rmsd 2.99825e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31222999 vol min/aver 0.337! load imb.: force 12.3% pme mesh/force 1.082 Step Time 31223000 62446.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41311e+03 2.43269e+04 1.79473e+04 2.10632e+02 3.35696e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61096e+04 -1.50780e+03 -2.59142e+05 6.29449e+02 -1.43656e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50593e+04 -8.85966e+04 1.09966e+06 2.94709e+02 -6.44303e+01 Constr. rmsd 3.06868e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31223999 vol min/aver 0.351! load imb.: force 10.4% pme mesh/force 1.094 Step Time 31224000 62448.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62602e+03 2.44584e+04 1.80161e+04 2.17166e+02 3.47476e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59735e+04 -2.47168e+03 -2.58658e+05 6.42401e+02 -1.43721e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55207e+04 -8.82006e+04 1.09955e+06 2.97179e+02 -1.36427e+02 Constr. rmsd 3.02147e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31224999 vol min/aver 0.342! load imb.: force 13.9% pme mesh/force 1.061 Step Time 31225000 62450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55433e+03 2.46194e+04 1.79933e+04 1.75010e+02 3.41769e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60317e+04 -2.03633e+03 -2.58854e+05 6.70574e+02 -1.43428e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50160e+04 -8.84124e+04 1.09969e+06 2.94477e+02 5.29504e+01 Constr. rmsd 2.94021e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31225999 vol min/aver 0.342! load imb.: force 11.0% pme mesh/force 1.052 Step Time 31226000 62452.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66195e+03 2.41604e+04 1.78886e+04 1.85617e+02 3.42892e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59954e+04 -1.74122e+03 -2.59238e+05 6.62387e+02 -1.43996e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49512e+04 -8.90448e+04 1.09979e+06 2.94130e+02 5.18798e+02 Constr. rmsd 3.03299e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31226999 vol min/aver 0.348! load imb.: force 12.2% pme mesh/force 1.049 Step Time 31227000 62454.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33349e+03 2.41693e+04 1.79257e+04 1.79121e+02 3.34968e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58450e+04 -2.07539e+03 -2.59384e+05 6.61453e+02 -1.44996e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51511e+04 -8.98447e+04 1.09979e+06 2.95201e+02 -2.67371e+02 Constr. rmsd 2.90419e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31227999 vol min/aver 0.349! load imb.: force 11.4% pme mesh/force 1.060 Step Time 31228000 62456.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53397e+03 2.40093e+04 1.78565e+04 1.86160e+02 3.48429e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61316e+04 -2.01197e+03 -2.59375e+05 7.01519e+02 -1.44484e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49019e+04 -8.95816e+04 1.09988e+06 2.93867e+02 -7.02735e+01 Constr. rmsd 2.97671e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31228999 vol min/aver 0.366! load imb.: force 10.7% pme mesh/force 1.056 Step Time 31229000 62458.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38875e+03 2.44165e+04 1.77767e+04 2.14573e+02 3.31768e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60181e+04 -1.61043e+03 -2.59837e+05 6.05662e+02 -1.44709e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48981e+04 -8.98110e+04 1.09986e+06 2.93846e+02 -6.26999e+02 Constr. rmsd 2.89442e-06 DD step 31229999 vol min/aver 0.339 load imb.: force 9.4% pme mesh/force 1.074 Step Time 31230000 62460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39193e+03 2.43678e+04 1.79603e+04 1.43306e+02 3.43420e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62133e+04 -1.44486e+03 -2.59758e+05 6.26418e+02 -1.44066e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51790e+04 -8.88870e+04 1.09985e+06 2.95350e+02 9.37684e+01 Constr. rmsd 3.01257e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31230999 vol min/aver 0.346! load imb.: force 11.0% pme mesh/force 1.079 Step Time 31231000 62462.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52509e+03 2.41845e+04 1.80394e+04 2.47448e+02 3.40409e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59935e+04 -1.59121e+03 -2.59857e+05 6.04861e+02 -1.44450e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55695e+04 -8.88802e+04 1.09991e+06 2.97440e+02 2.28707e+02 Constr. rmsd 2.95357e-06 DD step 31231999 vol min/aver 0.331 load imb.: force 10.2% pme mesh/force 1.058 Step Time 31232000 62464.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54740e+03 2.42448e+04 1.81772e+04 1.91691e+02 3.49522e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59635e+04 -1.75510e+03 -2.59720e+05 6.05173e+02 -1.44250e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50158e+04 -8.92341e+04 1.10004e+06 2.94476e+02 -2.43841e+02 Constr. rmsd 2.96074e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31232999 vol min/aver 0.360! load imb.: force 12.1% pme mesh/force 1.093 Step Time 31233000 62466.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43778e+03 2.43956e+04 1.79587e+04 2.36450e+02 3.46063e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60011e+04 -2.01276e+03 -2.59552e+05 6.22937e+02 -1.44451e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51727e+04 -8.92787e+04 1.10012e+06 2.95316e+02 1.45630e+02 Constr. rmsd 2.95075e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31233999 vol min/aver 0.358! load imb.: force 12.0% pme mesh/force 1.084 Step Time 31234000 62468.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41412e+03 2.44554e+04 1.80397e+04 1.96310e+02 3.41223e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59275e+04 -2.17522e+03 -2.59792e+05 6.53716e+02 -1.44868e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52934e+04 -8.95749e+04 1.10035e+06 2.95962e+02 2.37246e+02 Constr. rmsd 2.90788e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31234999 vol min/aver 0.348! load imb.: force 10.2% pme mesh/force 1.137 Step Time 31235000 62470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58725e+03 2.41419e+04 1.79632e+04 2.26613e+02 3.44298e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61755e+04 -1.70048e+03 -2.60554e+05 6.36358e+02 -1.45080e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60372e+04 -8.90432e+04 1.10034e+06 2.99944e+02 1.70831e+01 Constr. rmsd 3.02928e-06 DD step 31235999 vol min/aver 0.355 load imb.: force 11.7% pme mesh/force 1.073 Step Time 31236000 62472.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53696e+03 2.42280e+04 1.78510e+04 1.75148e+02 3.37356e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57761e+04 -1.90743e+03 -2.59893e+05 6.21655e+02 -1.45238e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49398e+04 -9.02978e+04 1.10035e+06 2.94069e+02 8.38005e+01 Constr. rmsd 2.91226e-06 DD step 31236999 vol min/aver 0.340 load imb.: force 7.6% pme mesh/force 1.137 Step Time 31237000 62474.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.19470e+03 2.42091e+04 1.79755e+04 1.98111e+02 3.49617e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58590e+04 -2.29456e+03 -2.59347e+05 6.24735e+02 -1.45084e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52168e+04 -8.98672e+04 1.10028e+06 2.95552e+02 5.01541e+02 Constr. rmsd 2.93057e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31237999 vol min/aver 0.353! load imb.: force 14.9% pme mesh/force 1.087 Step Time 31238000 62476.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47885e+03 2.41271e+04 1.80743e+04 1.94606e+02 3.38620e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60136e+04 -1.94173e+03 -2.59404e+05 6.52238e+02 -1.44419e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55340e+04 -8.88848e+04 1.10037e+06 2.97250e+02 -4.53200e+02 Constr. rmsd 3.10450e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31238999 vol min/aver 0.344! load imb.: force 8.5% pme mesh/force 1.112 Step Time 31239000 62478.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53964e+03 2.42745e+04 1.80871e+04 2.00061e+02 3.59050e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60922e+04 -1.90527e+03 -2.59459e+05 6.31509e+02 -1.43949e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58963e+04 -8.80525e+04 1.10042e+06 2.99189e+02 1.40989e+02 Constr. rmsd 3.01355e-06 DD step 31239999 vol min/aver 0.327 load imb.: force 14.1% pme mesh/force 1.101 Step Time 31240000 62480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45588e+03 2.42206e+04 1.80427e+04 1.86554e+02 3.49504e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56839e+04 -2.09055e+03 -2.58790e+05 5.76299e+02 -1.44219e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56810e+04 -8.85385e+04 1.10033e+06 2.98036e+02 2.87648e+02 Constr. rmsd 3.04139e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31240999 vol min/aver 0.335! load imb.: force 11.6% pme mesh/force 1.100 Step Time 31241000 62482.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48760e+03 2.43744e+04 1.80584e+04 1.54514e+02 3.39730e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56931e+04 -1.93273e+03 -2.58982e+05 6.48355e+02 -1.44101e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47762e+04 -8.93252e+04 1.10033e+06 2.93194e+02 3.36128e+02 Constr. rmsd 2.98402e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31241999 vol min/aver 0.331! load imb.: force 11.0% pme mesh/force 1.158 Step Time 31242000 62484.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52798e+03 2.38760e+04 1.78777e+04 2.23152e+02 3.50933e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58643e+04 -2.61654e+03 -2.58463e+05 6.61290e+02 -1.44540e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55616e+04 -8.89786e+04 1.10041e+06 2.97398e+02 -3.74337e+01 Constr. rmsd 2.95550e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31242999 vol min/aver 0.353! load imb.: force 9.2% pme mesh/force 1.091 Step Time 31243000 62486.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65403e+03 2.45293e+04 1.79402e+04 2.46914e+02 3.35064e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57767e+04 -2.22506e+03 -2.58877e+05 6.34891e+02 -1.43969e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56822e+04 -8.82869e+04 1.10039e+06 2.98043e+02 -3.40214e+02 Constr. rmsd 2.98252e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31243999 vol min/aver 0.354! load imb.: force 19.5% pme mesh/force 1.018 Step Time 31244000 62488.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43829e+03 2.44362e+04 1.79944e+04 1.98220e+02 3.41745e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56987e+04 -2.36454e+03 -2.58152e+05 6.39589e+02 -1.43693e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50592e+04 -8.86342e+04 1.10038e+06 2.94709e+02 2.30655e+02 Constr. rmsd 3.09919e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31244999 vol min/aver 0.357! load imb.: force 10.8% pme mesh/force 1.118 Step Time 31245000 62490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54361e+03 2.44909e+04 1.80697e+04 1.85590e+02 3.37366e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57239e+04 -1.70299e+03 -2.59469e+05 6.70352e+02 -1.44114e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54003e+04 -8.87141e+04 1.10039e+06 2.96534e+02 2.02131e+02 Constr. rmsd 3.06051e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31245999 vol min/aver 0.341! load imb.: force 9.9% pme mesh/force 1.106 Step Time 31246000 62492.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57093e+03 2.46017e+04 1.81257e+04 1.88013e+02 3.45876e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61164e+04 -2.12835e+03 -2.59205e+05 5.90990e+02 -1.43681e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49067e+04 -8.87743e+04 1.10064e+06 2.93892e+02 7.47850e+01 Constr. rmsd 3.01962e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31246999 vol min/aver 0.347! load imb.: force 8.1% pme mesh/force 1.106 Step Time 31247000 62494.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38458e+03 2.42264e+04 1.81725e+04 1.87603e+02 3.46736e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58518e+04 -2.20157e+03 -2.59003e+05 6.14589e+02 -1.44299e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46901e+04 -8.96092e+04 1.10059e+06 2.92733e+02 6.19228e+01 Constr. rmsd 3.05716e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31247999 vol min/aver 0.344! load imb.: force 10.8% pme mesh/force 1.050 Step Time 31248000 62496.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40919e+03 2.44971e+04 1.81241e+04 1.99688e+02 3.49032e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57345e+04 -1.90917e+03 -2.58807e+05 6.43542e+02 -1.43618e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57814e+04 -8.78367e+04 1.10065e+06 2.98574e+02 4.23126e+02 Constr. rmsd 3.07135e-06 DD step 31248999 vol min/aver 0.354 load imb.: force 15.8% pme mesh/force 1.008 Step Time 31249000 62498.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52687e+03 2.41575e+04 1.80593e+04 1.56297e+02 3.48094e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59091e+04 -1.95379e+03 -2.58914e+05 6.79252e+02 -1.43899e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53668e+04 -8.85322e+04 1.10065e+06 2.96355e+02 -5.84656e+01 Constr. rmsd 3.06314e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31249999 vol min/aver 0.314! load imb.: force 17.0% pme mesh/force 1.053 Step Time 31250000 62500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41360e+03 2.43379e+04 1.81110e+04 1.83823e+02 3.56428e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59140e+04 -2.64621e+03 -2.58383e+05 6.40383e+02 -1.43864e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56789e+04 -8.81853e+04 1.10079e+06 2.98025e+02 4.85577e+02 Constr. rmsd 3.13621e-06 DD step 31250999 vol min/aver 0.304 load imb.: force 27.3% pme mesh/force 0.967 Step Time 31251000 62502.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42858e+03 2.42717e+04 1.79328e+04 1.49336e+02 3.49542e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57074e+04 -1.90276e+03 -2.58936e+05 6.11868e+02 -1.44241e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48080e+04 -8.94334e+04 1.10069e+06 2.93364e+02 1.43594e+02 Constr. rmsd 2.92773e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31251999 vol min/aver 0.310! load imb.: force 20.5% pme mesh/force 1.051 Step Time 31252000 62504.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39360e+03 2.44823e+04 1.78333e+04 1.91280e+02 3.35401e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55909e+04 -2.87904e+03 -2.57954e+05 6.08467e+02 -1.44379e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49102e+04 -8.94691e+04 1.10072e+06 2.93911e+02 3.25939e+01 Constr. rmsd 2.91403e-06 DD step 31252999 vol min/aver 0.321 load imb.: force 24.2% pme mesh/force 0.997 Step Time 31253000 62506.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29752e+03 2.40505e+04 1.79863e+04 2.17546e+02 3.37925e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53865e+04 -1.83471e+03 -2.59111e+05 6.19097e+02 -1.45009e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55264e+04 -8.94822e+04 1.10091e+06 2.97209e+02 2.38062e+02 Constr. rmsd 2.97619e-06 DD step 31253999 vol min/aver 0.333 load imb.: force 18.6% pme mesh/force 1.102 Step Time 31254000 62508.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48869e+03 2.42399e+04 1.80197e+04 2.15751e+02 3.47312e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56254e+04 -2.16438e+03 -2.59369e+05 6.17317e+02 -1.44853e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51846e+04 -8.96689e+04 1.10121e+06 2.95380e+02 4.87435e+02 Constr. rmsd 3.13420e-06 DD step 31254999 vol min/aver 0.334 load imb.: force 21.9% pme mesh/force 1.045 Step Time 31255000 62510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43510e+03 2.41491e+04 1.81746e+04 1.74093e+02 3.55955e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58623e+04 -2.11443e+03 -2.59775e+05 5.94267e+02 -1.44940e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45931e+04 -9.03472e+04 1.10103e+06 2.92213e+02 5.26710e+02 Constr. rmsd 2.98227e-06 DD step 31255999 vol min/aver 0.338 load imb.: force 13.4% pme mesh/force 1.083 Step Time 31256000 62512.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40967e+03 2.40249e+04 1.79371e+04 1.97448e+02 3.35424e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58505e+04 -2.57669e+03 -2.59598e+05 6.08883e+02 -1.45792e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45035e+04 -9.12890e+04 1.10107e+06 2.91734e+02 -4.47465e+02 Constr. rmsd 2.96927e-06 DD step 31256999 vol min/aver 0.359 load imb.: force 12.1% pme mesh/force 1.110 Step Time 31257000 62514.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53215e+03 2.41319e+04 1.78662e+04 1.75272e+02 3.42151e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59035e+04 -2.15740e+03 -2.59416e+05 6.41485e+02 -1.44902e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47158e+04 -9.01859e+04 1.10107e+06 2.92871e+02 6.09890e+01 Constr. rmsd 2.93096e-06 DD step 31257999 vol min/aver 0.359 load imb.: force 10.2% pme mesh/force 1.088 Step Time 31258000 62516.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44943e+03 2.43253e+04 1.79348e+04 2.17573e+02 3.31626e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57198e+04 -1.60936e+03 -2.60444e+05 6.18490e+02 -1.45472e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54255e+04 -9.00464e+04 1.10110e+06 2.96669e+02 2.73584e+02 Constr. rmsd 2.98835e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31258999 vol min/aver 0.366! load imb.: force 16.3% pme mesh/force 1.124 Step Time 31259000 62518.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48007e+03 2.42350e+04 1.80362e+04 1.98832e+02 3.34130e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57912e+04 -1.81694e+03 -2.59253e+05 6.47949e+02 -1.44339e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47971e+04 -8.95423e+04 1.10097e+06 2.93305e+02 -1.50576e+02 Constr. rmsd 2.90484e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31259999 vol min/aver 0.360! load imb.: force 8.8% pme mesh/force 1.105 Step Time 31260000 62520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65602e+03 2.41403e+04 1.79717e+04 1.74217e+02 3.33566e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59296e+04 -2.15743e+03 -2.59578e+05 6.07661e+02 -1.44920e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52382e+04 -8.96818e+04 1.10118e+06 2.95667e+02 -1.10206e+02 Constr. rmsd 2.98528e-06 DD step 31260999 vol min/aver 0.356 load imb.: force 17.8% pme mesh/force 1.057 Step Time 31261000 62522.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64173e+03 2.45167e+04 1.78488e+04 1.72046e+02 3.29511e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57859e+04 -1.97781e+03 -2.59383e+05 6.35081e+02 -1.44466e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49321e+04 -8.95335e+04 1.10116e+06 2.94028e+02 -6.08718e+01 Constr. rmsd 3.04319e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31261999 vol min/aver 0.347! load imb.: force 23.2% pme mesh/force 1.016 Step Time 31262000 62524.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41402e+03 2.40735e+04 1.77357e+04 1.81502e+02 3.43290e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61235e+04 -3.08255e+03 -2.58346e+05 6.28217e+02 -1.44839e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53785e+04 -8.94604e+04 1.10124e+06 2.96417e+02 9.30743e+01 Constr. rmsd 3.00087e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31262999 vol min/aver 0.370! load imb.: force 11.5% pme mesh/force 1.111 Step Time 31263000 62526.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46548e+03 2.39723e+04 1.80489e+04 2.04221e+02 3.41459e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58484e+04 -2.68403e+03 -2.58862e+05 6.13196e+02 -1.44978e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50379e+04 -8.99406e+04 1.10127e+06 2.94594e+02 -6.04912e+01 Constr. rmsd 3.05581e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31263999 vol min/aver 0.374! load imb.: force 11.1% pme mesh/force 1.084 Step Time 31264000 62528.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68985e+03 2.41660e+04 1.80040e+04 1.85153e+02 3.46293e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60039e+04 -2.98835e+03 -2.58133e+05 6.03878e+02 -1.44006e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46246e+04 -8.93814e+04 1.10148e+06 2.92382e+02 -4.42647e+02 Constr. rmsd 3.02339e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31264999 vol min/aver 0.369! load imb.: force 14.4% pme mesh/force 1.039 Step Time 31265000 62530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54713e+03 2.43987e+04 1.80929e+04 2.00059e+02 3.52282e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57771e+04 -3.44813e+03 -2.56925e+05 6.22896e+02 -1.43211e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55183e+04 -8.76930e+04 1.10157e+06 2.97166e+02 6.71712e+01 Constr. rmsd 3.07640e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31265999 vol min/aver 0.361! load imb.: force 26.4% pme mesh/force 1.080 Step Time 31266000 62532.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61434e+03 2.39942e+04 1.80845e+04 1.78978e+02 3.51524e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59588e+04 -3.06300e+03 -2.57990e+05 5.98517e+02 -1.44108e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53136e+04 -8.87945e+04 1.10151e+06 2.96070e+02 -1.91079e+02 Constr. rmsd 2.96658e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31266999 vol min/aver 0.346! load imb.: force 13.6% pme mesh/force 1.088 Step Time 31267000 62534.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49682e+03 2.43471e+04 1.80187e+04 1.84282e+02 3.42876e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59387e+04 -3.15706e+03 -2.57855e+05 6.41591e+02 -1.43956e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52792e+04 -8.86766e+04 1.10139e+06 2.95886e+02 -3.34906e+02 Constr. rmsd 2.99619e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31267999 vol min/aver 0.355! load imb.: force 9.1% pme mesh/force 1.127 Step Time 31268000 62536.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39866e+03 2.44554e+04 1.78632e+04 1.79433e+02 3.40967e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59248e+04 -2.28937e+03 -2.58534e+05 6.10914e+02 -1.43981e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56714e+04 -8.83100e+04 1.10144e+06 2.97985e+02 -9.52620e+01 Constr. rmsd 3.06553e-06 DD step 31268999 vol min/aver 0.341 load imb.: force 13.2% pme mesh/force 1.124 Step Time 31269000 62538.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47798e+03 2.43238e+04 1.79990e+04 1.80203e+02 3.54323e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59321e+04 -2.29578e+03 -2.59214e+05 6.43030e+02 -1.44410e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57161e+04 -8.86939e+04 1.10148e+06 2.98225e+02 -2.79563e+02 Constr. rmsd 2.94016e-06 DD step 31269999 vol min/aver 0.359 load imb.: force 11.3% pme mesh/force 1.093 Step Time 31270000 62540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61541e+03 2.41824e+04 1.80744e+04 1.72820e+02 3.40205e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59209e+04 -1.93409e+03 -2.59592e+05 6.11435e+02 -1.44547e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55588e+04 -8.89878e+04 1.10157e+06 2.97383e+02 -3.23713e+02 Constr. rmsd 3.01311e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31270999 vol min/aver 0.364! load imb.: force 12.5% pme mesh/force 1.064 Step Time 31271000 62542.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31821e+03 2.45842e+04 1.81408e+04 2.14674e+02 3.49121e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57069e+04 -1.93615e+03 -2.59413e+05 6.21991e+02 -1.44271e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48495e+04 -8.94212e+04 1.10156e+06 2.93586e+02 -4.30344e-01 Constr. rmsd 3.03513e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31271999 vol min/aver 0.354! load imb.: force 12.8% pme mesh/force 1.062 Step Time 31272000 62544.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56324e+03 2.46771e+04 1.81465e+04 2.00029e+02 3.43210e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56743e+04 -1.91312e+03 -2.59345e+05 6.00812e+02 -1.43964e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57399e+04 -8.82245e+04 1.10167e+06 2.98352e+02 7.85853e+01 Constr. rmsd 3.10542e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31272999 vol min/aver 0.346! load imb.: force 11.6% pme mesh/force 1.061 Step Time 31273000 62546.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51172e+03 2.43137e+04 1.81715e+04 1.71344e+02 3.44204e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61820e+04 -2.58028e+03 -2.58283e+05 5.89705e+02 -1.43482e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55226e+04 -8.79590e+04 1.10165e+06 2.97189e+02 -9.64587e+01 Constr. rmsd 3.02146e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31273999 vol min/aver 0.355! load imb.: force 12.8% pme mesh/force 1.063 Step Time 31274000 62548.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38276e+03 2.43161e+04 1.82838e+04 1.83772e+02 3.40703e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61880e+04 -2.11655e+03 -2.58816e+05 6.07885e+02 -1.43563e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53249e+04 -8.82384e+04 1.10167e+06 2.96130e+02 -2.75692e+01 Constr. rmsd 2.97912e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31274999 vol min/aver 0.376! load imb.: force 10.6% pme mesh/force 1.027 Step Time 31275000 62550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44703e+03 2.42613e+04 1.80618e+04 1.80088e+02 3.42188e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61168e+04 -2.30913e+03 -2.59166e+05 6.24114e+02 -1.44362e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43832e+04 -8.99787e+04 1.10160e+06 2.91090e+02 -5.18510e+02 Constr. rmsd 3.06559e-06 DD step 31275999 vol min/aver 0.355 load imb.: force 11.1% pme mesh/force 1.107 Step Time 31276000 62552.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40539e+03 2.45924e+04 1.80066e+04 2.10796e+02 3.35600e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58552e+04 -1.92391e+03 -2.59782e+05 6.45288e+02 -1.44634e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52688e+04 -8.93656e+04 1.10159e+06 2.95831e+02 1.39933e+02 Constr. rmsd 2.91674e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31276999 vol min/aver 0.357! load imb.: force 12.1% pme mesh/force 1.066 Step Time 31277000 62554.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37675e+03 2.38842e+04 1.81666e+04 1.76995e+02 3.45166e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59731e+04 -2.09573e+03 -2.59152e+05 6.48711e+02 -1.44570e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50342e+04 -8.95358e+04 1.10155e+06 2.94574e+02 -2.56129e+01 Constr. rmsd 2.98830e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31277999 vol min/aver 0.341! load imb.: force 14.6% pme mesh/force 1.072 Step Time 31278000 62556.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51163e+03 2.45228e+04 1.80235e+04 1.78603e+02 3.45155e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58557e+04 -2.24623e+03 -2.58742e+05 6.19808e+02 -1.43824e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59284e+04 -8.78961e+04 1.10166e+06 2.99361e+02 6.61931e+01 Constr. rmsd 3.03335e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31278999 vol min/aver 0.366! load imb.: force 9.8% pme mesh/force 1.119 Step Time 31279000 62558.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60417e+03 2.42874e+04 1.80255e+04 2.18034e+02 3.46444e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59308e+04 -2.31662e+03 -2.58834e+05 6.22452e+02 -1.43997e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50829e+04 -8.89145e+04 1.10164e+06 2.94835e+02 -1.48440e+02 Constr. rmsd 2.94000e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31279999 vol min/aver 0.349! load imb.: force 9.7% pme mesh/force 1.112 Step Time 31280000 62560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48362e+03 2.44015e+04 1.79078e+04 1.66491e+02 3.47033e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61475e+04 -1.67647e+03 -2.59736e+05 6.02308e+02 -1.44233e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46269e+04 -8.96063e+04 1.10176e+06 2.92395e+02 7.51542e+01 Constr. rmsd 2.85645e-06 DD step 31280999 vol min/aver 0.351 load imb.: force 13.7% pme mesh/force 1.101 Step Time 31281000 62562.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64762e+03 2.43240e+04 1.80412e+04 1.78558e+02 3.49297e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61300e+04 -2.68600e+03 -2.58612e+05 5.88532e+02 -1.43895e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55055e+04 -8.83891e+04 1.10178e+06 2.97098e+02 -1.93011e+02 Constr. rmsd 3.01081e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31281999 vol min/aver 0.352! load imb.: force 10.9% pme mesh/force 1.104 Step Time 31282000 62564.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53244e+03 2.41938e+04 1.79837e+04 1.71111e+02 3.48891e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59760e+04 -2.48572e+03 -2.59225e+05 6.68222e+02 -1.44696e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58422e+04 -8.88540e+04 1.10200e+06 2.98899e+02 -6.12967e+01 Constr. rmsd 2.94916e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31282999 vol min/aver 0.337! load imb.: force 11.0% pme mesh/force 1.042 Step Time 31283000 62566.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56628e+03 2.45106e+04 1.80116e+04 1.62981e+02 3.39578e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60569e+04 -2.34606e+03 -2.59283e+05 6.36690e+02 -1.44288e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51679e+04 -8.91202e+04 1.10194e+06 2.95290e+02 7.19915e+01 Constr. rmsd 3.11384e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31283999 vol min/aver 0.364! load imb.: force 7.5% pme mesh/force 1.109 Step Time 31284000 62568.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57172e+03 2.46216e+04 1.78988e+04 2.13524e+02 3.43163e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57987e+04 -2.15318e+03 -2.58538e+05 6.41566e+02 -1.43514e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52885e+04 -8.82254e+04 1.10186e+06 2.95936e+02 1.70772e+02 Constr. rmsd 3.02586e-06 DD step 31284999 vol min/aver 0.366 load imb.: force 8.8% pme mesh/force 1.117 Step Time 31285000 62570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33986e+03 2.43044e+04 1.79699e+04 2.06516e+02 3.47287e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59165e+04 -2.86057e+03 -2.57988e+05 6.28898e+02 -1.44010e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57534e+04 -8.82564e+04 1.10199e+06 2.98424e+02 1.65647e+02 Constr. rmsd 2.95709e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31285999 vol min/aver 0.369! load imb.: force 8.4% pme mesh/force 1.112 Step Time 31286000 62572.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35234e+03 2.40289e+04 1.80029e+04 1.53344e+02 3.41614e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59300e+04 -2.53917e+03 -2.58717e+05 6.28030e+02 -1.44745e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50303e+04 -8.97143e+04 1.10192e+06 2.94554e+02 1.49235e+02 Constr. rmsd 2.92191e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31286999 vol min/aver 0.370! load imb.: force 11.7% pme mesh/force 1.119 Step Time 31287000 62574.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41801e+03 2.45159e+04 1.78736e+04 1.73181e+02 3.41916e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60208e+04 -2.54688e+03 -2.58535e+05 5.73099e+02 -1.44088e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51985e+04 -8.88898e+04 1.10201e+06 2.95454e+02 -3.07247e+02 Constr. rmsd 3.05758e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31287999 vol min/aver 0.350! load imb.: force 9.7% pme mesh/force 1.086 Step Time 31288000 62576.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.75362e+03 2.45946e+04 1.79290e+04 1.55822e+02 3.38145e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60469e+04 -1.65731e+03 -2.59446e+05 6.13859e+02 -1.43628e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57404e+04 -8.78877e+04 1.10204e+06 2.98355e+02 4.22698e+01 Constr. rmsd 2.97061e-06 DD step 31288999 vol min/aver 0.363 load imb.: force 9.5% pme mesh/force 1.131 Step Time 31289000 62578.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66800e+03 2.42522e+04 1.79647e+04 1.71011e+02 3.46762e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63164e+04 -2.17157e+03 -2.58627e+05 6.64060e+02 -1.43295e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58346e+04 -8.74602e+04 1.10216e+06 2.98859e+02 4.12852e+02 Constr. rmsd 3.15840e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31289999 vol min/aver 0.365! load imb.: force 9.1% pme mesh/force 1.106 Step Time 31290000 62580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54991e+03 2.46924e+04 1.79122e+04 1.99906e+02 3.45023e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60871e+04 -1.88527e+03 -2.58897e+05 6.01522e+02 -1.43289e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59758e+04 -8.73130e+04 1.10222e+06 2.99615e+02 1.15446e+02 Constr. rmsd 2.98759e-06 DD step 31290999 vol min/aver 0.364 load imb.: force 13.9% pme mesh/force 1.098 Step Time 31291000 62582.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49079e+03 2.45093e+04 1.79058e+04 1.63083e+02 3.39181e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59535e+04 -1.76075e+03 -2.59104e+05 6.18565e+02 -1.43832e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56185e+04 -8.82138e+04 1.10228e+06 2.97702e+02 -6.99747e+01 Constr. rmsd 2.93898e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31291999 vol min/aver 0.352! load imb.: force 8.5% pme mesh/force 1.071 Step Time 31292000 62584.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69390e+03 2.46406e+04 1.80031e+04 1.49919e+02 3.41060e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55603e+04 -2.06452e+03 -2.59119e+05 6.35917e+02 -1.44089e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49214e+04 -8.91675e+04 1.10247e+06 2.93971e+02 8.32620e+02 Constr. rmsd 2.88136e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31292999 vol min/aver 0.359! load imb.: force 11.0% pme mesh/force 1.113 Step Time 31293000 62586.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57068e+03 2.42104e+04 1.79858e+04 1.69990e+02 3.47137e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60625e+04 -2.28212e+03 -2.59104e+05 5.70053e+02 -1.44345e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53253e+04 -8.90198e+04 1.10253e+06 2.96133e+02 1.39822e+01 Constr. rmsd 2.88731e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31293999 vol min/aver 0.361! load imb.: force 10.3% pme mesh/force 1.102 Step Time 31294000 62588.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43851e+03 2.39388e+04 1.78319e+04 1.65408e+02 3.38723e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58638e+04 -1.64865e+03 -2.60008e+05 6.14285e+02 -1.45416e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54326e+04 -8.99838e+04 1.10263e+06 2.96707e+02 4.27139e+02 Constr. rmsd 2.88319e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31294999 vol min/aver 0.359! load imb.: force 9.2% pme mesh/force 1.098 Step Time 31295000 62590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30743e+03 2.42566e+04 1.79846e+04 1.87764e+02 3.45056e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57167e+04 -2.48934e+03 -2.58837e+05 5.82745e+02 -1.44840e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52916e+04 -8.95485e+04 1.10265e+06 2.95953e+02 6.54702e+01 Constr. rmsd 3.11256e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31295999 vol min/aver 0.359! load imb.: force 10.1% pme mesh/force 1.083 Step Time 31296000 62592.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46221e+03 2.40539e+04 1.78786e+04 1.71703e+02 3.43652e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58456e+04 -2.24283e+03 -2.59375e+05 6.22532e+02 -1.45147e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48056e+04 -9.03411e+04 1.10249e+06 2.93351e+02 1.62212e+02 Constr. rmsd 2.86870e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31296999 vol min/aver 0.367! load imb.: force 12.1% pme mesh/force 1.081 Step Time 31297000 62594.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45367e+03 2.43732e+04 1.79997e+04 1.88578e+02 3.43563e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59802e+04 -2.02748e+03 -2.59457e+05 6.40983e+02 -1.44413e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48871e+04 -8.95255e+04 1.10261e+06 2.93787e+02 -1.82679e+02 Constr. rmsd 3.02368e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31297999 vol min/aver 0.347! load imb.: force 11.3% pme mesh/force 1.085 Step Time 31298000 62596.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46598e+03 2.40465e+04 1.80203e+04 2.07555e+02 3.42598e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60317e+04 -1.54669e+03 -2.59926e+05 6.69600e+02 -1.44605e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48359e+04 -8.97690e+04 1.10262e+06 2.93513e+02 -2.96139e+01 Constr. rmsd 3.00013e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31298999 vol min/aver 0.350! load imb.: force 9.4% pme mesh/force 1.067 Step Time 31299000 62598.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56074e+03 2.46133e+04 1.80203e+04 2.22888e+02 3.43575e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60078e+04 -2.44024e+03 -2.59309e+05 6.02789e+02 -1.44286e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41484e+04 -9.01372e+04 1.10279e+06 2.89833e+02 -1.33509e+02 Constr. rmsd 2.82806e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31299999 vol min/aver 0.356! load imb.: force 9.1% pme mesh/force 1.090 Step Time 31300000 62600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37608e+03 2.43860e+04 1.79134e+04 1.54748e+02 3.39058e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60342e+04 -2.58574e+03 -2.59835e+05 6.22740e+02 -1.45543e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45892e+04 -9.09533e+04 1.10280e+06 2.92193e+02 -5.89740e+02 Constr. rmsd 2.92287e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31300999 vol min/aver 0.384! load imb.: force 11.4% pme mesh/force 1.097 Step Time 31301000 62602.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31592e+03 2.42819e+04 1.79008e+04 1.79655e+02 3.39317e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60171e+04 -2.53712e+03 -2.59535e+05 6.50051e+02 -1.45334e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47356e+04 -9.05979e+04 1.10272e+06 2.92976e+02 6.75445e+00 Constr. rmsd 2.96810e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31301999 vol min/aver 0.343! load imb.: force 8.3% pme mesh/force 1.065 Step Time 31302000 62604.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52837e+03 2.45691e+04 1.78736e+04 1.69855e+02 3.47001e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58422e+04 -1.90914e+03 -2.59519e+05 5.93299e+02 -1.44382e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48850e+04 -8.94965e+04 1.10273e+06 2.93776e+02 1.73857e+02 Constr. rmsd 3.05499e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31302999 vol min/aver 0.339! load imb.: force 10.3% pme mesh/force 1.102 Step Time 31303000 62606.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52217e+03 2.42913e+04 1.79299e+04 1.63730e+02 3.43797e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60206e+04 -2.48907e+03 -2.59497e+05 6.30619e+02 -1.44990e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49709e+04 -9.00188e+04 1.10280e+06 2.94236e+02 -1.25949e+02 Constr. rmsd 3.02185e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31303999 vol min/aver 0.337! load imb.: force 11.9% pme mesh/force 1.064 Step Time 31304000 62608.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52344e+03 2.45418e+04 1.80806e+04 2.06859e+02 3.42647e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57999e+04 -3.26145e+03 -2.57902e+05 6.41660e+02 -1.43942e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54049e+04 -8.85373e+04 1.10279e+06 2.96559e+02 -3.18165e+02 Constr. rmsd 3.03361e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31304999 vol min/aver 0.332! load imb.: force 9.9% pme mesh/force 1.103 Step Time 31305000 62610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48660e+03 2.43626e+04 1.78362e+04 1.70014e+02 3.50726e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62220e+04 -2.32238e+03 -2.59727e+05 6.23850e+02 -1.44841e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53448e+04 -8.94962e+04 1.10293e+06 2.96237e+02 1.65605e+02 Constr. rmsd 2.93177e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31305999 vol min/aver 0.337! load imb.: force 10.4% pme mesh/force 1.094 Step Time 31306000 62612.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45555e+03 2.44264e+04 1.79622e+04 1.90935e+02 3.40930e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61920e+04 -2.72122e+03 -2.58880e+05 5.99881e+02 -1.44365e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49585e+04 -8.94069e+04 1.10291e+06 2.94170e+02 -2.35814e+02 Constr. rmsd 2.84292e-06 DD step 31306999 vol min/aver 0.329 load imb.: force 8.9% pme mesh/force 1.072 Step Time 31307000 62614.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39273e+03 2.44041e+04 1.79018e+04 1.65951e+02 3.49302e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61476e+04 -2.47364e+03 -2.58931e+05 6.02054e+02 -1.44297e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55567e+04 -8.87405e+04 1.10298e+06 2.97371e+02 1.81089e+02 Constr. rmsd 3.02466e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31307999 vol min/aver 0.341! load imb.: force 10.2% pme mesh/force 1.057 Step Time 31308000 62616.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38037e+03 2.45330e+04 1.80023e+04 2.12253e+02 3.45647e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59957e+04 -2.32670e+03 -2.58771e+05 5.98187e+02 -1.43920e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59250e+04 -8.79946e+04 1.10294e+06 2.99343e+02 3.15993e+02 Constr. rmsd 3.10755e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31308999 vol min/aver 0.341! load imb.: force 9.6% pme mesh/force 1.100 Step Time 31309000 62618.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45016e+03 2.37232e+04 1.80806e+04 1.92728e+02 3.47271e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60755e+04 -2.56463e+03 -2.58757e+05 6.10007e+02 -1.44717e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53943e+04 -8.93225e+04 1.10293e+06 2.96502e+02 2.17846e+02 Constr. rmsd 2.99545e-06 DD step 31309999 vol min/aver 0.347 load imb.: force 10.3% pme mesh/force 1.109 Step Time 31310000 62620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54340e+03 2.44632e+04 1.80895e+04 2.01046e+02 3.50435e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58699e+04 -2.10546e+03 -2.58401e+05 5.97200e+02 -1.43238e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53000e+04 -8.79375e+04 1.10279e+06 2.95997e+02 -2.76087e+02 Constr. rmsd 2.98086e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31310999 vol min/aver 0.321! load imb.: force 11.4% pme mesh/force 1.075 Step Time 31311000 62622.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43188e+03 2.40032e+04 1.81067e+04 1.67485e+02 3.49619e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55380e+04 -1.92825e+03 -2.58900e+05 6.36963e+02 -1.44448e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50778e+04 -8.93703e+04 1.10290e+06 2.94808e+02 -1.72150e+02 Constr. rmsd 2.90282e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31311999 vol min/aver 0.350! load imb.: force 10.0% pme mesh/force 1.087 Step Time 31312000 62624.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53491e+03 2.42568e+04 1.80592e+04 2.03919e+02 3.44206e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56909e+04 -2.55664e+03 -2.58526e+05 6.29586e+02 -1.44265e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62148e+04 -8.80503e+04 1.10317e+06 3.00894e+02 2.08981e+02 Constr. rmsd 2.98320e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31312999 vol min/aver 0.337! load imb.: force 10.6% pme mesh/force 1.114 Step Time 31313000 62626.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40935e+03 2.43378e+04 1.79907e+04 2.02613e+02 3.41188e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59935e+04 -2.36233e+03 -2.59080e+05 6.34652e+02 -1.44462e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52413e+04 -8.92206e+04 1.10314e+06 2.95683e+02 2.46917e+02 Constr. rmsd 2.99966e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31313999 vol min/aver 0.345! load imb.: force 11.3% pme mesh/force 1.125 Step Time 31314000 62628.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51185e+03 2.42928e+04 1.79742e+04 1.55814e+02 3.46418e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59720e+04 -2.04320e+03 -2.59614e+05 6.25709e+02 -1.44661e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54690e+04 -8.91922e+04 1.10326e+06 2.96902e+02 4.13618e+02 Constr. rmsd 2.91802e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31314999 vol min/aver 0.345! load imb.: force 12.9% pme mesh/force 1.058 Step Time 31315000 62630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52434e+03 2.46777e+04 1.78878e+04 1.72382e+02 3.48781e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61495e+04 -2.82573e+03 -2.58695e+05 6.15998e+02 -1.44005e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50681e+04 -8.89374e+04 1.10320e+06 2.94756e+02 -4.18830e+01 Constr. rmsd 2.92054e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31315999 vol min/aver 0.346! load imb.: force 10.0% pme mesh/force 1.090 Step Time 31316000 62632.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60119e+03 2.45348e+04 1.77959e+04 1.92132e+02 3.36120e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59449e+04 -2.23724e+03 -2.59050e+05 6.54232e+02 -1.44203e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58273e+04 -8.83755e+04 1.10325e+06 2.98820e+02 1.21577e+02 Constr. rmsd 3.02083e-06 DD step 31316999 vol min/aver 0.344 load imb.: force 12.4% pme mesh/force 1.109 Step Time 31317000 62634.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54696e+03 2.42247e+04 1.79127e+04 1.63916e+02 3.28549e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56806e+04 -2.56524e+03 -2.58239e+05 6.42156e+02 -1.44348e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57020e+04 -8.86459e+04 1.10316e+06 2.98149e+02 -6.14428e+02 Constr. rmsd 3.06723e-06 DD step 31317999 vol min/aver 0.342 load imb.: force 11.8% pme mesh/force 1.102 Step Time 31318000 62636.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43360e+03 2.42666e+04 1.79037e+04 1.82335e+02 3.37931e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59789e+04 -2.16248e+03 -2.58976e+05 6.18576e+02 -1.44375e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53390e+04 -8.90365e+04 1.10328e+06 2.96206e+02 1.89120e+02 Constr. rmsd 2.86896e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31318999 vol min/aver 0.356! load imb.: force 10.9% pme mesh/force 1.095 Step Time 31319000 62638.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59632e+03 2.42365e+04 1.78633e+04 2.12626e+02 3.55339e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61160e+04 -2.42481e+03 -2.59334e+05 6.16031e+02 -1.44564e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52746e+04 -8.92897e+04 1.10329e+06 2.95861e+02 -2.23306e+02 Constr. rmsd 3.18050e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31319999 vol min/aver 0.348! load imb.: force 9.3% pme mesh/force 1.074 Step Time 31320000 62640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46277e+03 2.40882e+04 1.77464e+04 2.04252e+02 3.43422e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60711e+04 -2.40930e+03 -2.58470e+05 6.26426e+02 -1.44246e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55608e+04 -8.86852e+04 1.10332e+06 2.97393e+02 -4.30041e+01 Constr. rmsd 3.01005e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31320999 vol min/aver 0.334! load imb.: force 10.5% pme mesh/force 1.085 Step Time 31321000 62642.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55383e+03 2.45367e+04 1.79531e+04 1.83930e+02 3.49974e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58692e+04 -1.72772e+03 -2.59167e+05 6.47039e+02 -1.43651e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55861e+04 -8.80646e+04 1.10345e+06 2.97529e+02 6.10946e+02 Constr. rmsd 3.01710e-06 DD step 31321999 vol min/aver 0.351 load imb.: force 10.7% pme mesh/force 1.110 Step Time 31322000 62644.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46884e+03 2.46213e+04 1.78914e+04 1.79924e+02 3.45878e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59231e+04 -2.33485e+03 -2.58273e+05 6.50853e+02 -1.43414e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59094e+04 -8.75042e+04 1.10326e+06 2.99259e+02 -1.27983e+02 Constr. rmsd 3.06040e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31322999 vol min/aver 0.363! load imb.: force 9.9% pme mesh/force 1.098 Step Time 31323000 62646.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43517e+03 2.43313e+04 1.77948e+04 1.47408e+02 3.32022e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61951e+04 -1.75232e+03 -2.59206e+05 6.36024e+02 -1.44099e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50586e+04 -8.90400e+04 1.10340e+06 2.94705e+02 1.45516e+02 Constr. rmsd 2.95093e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31323999 vol min/aver 0.350! load imb.: force 12.6% pme mesh/force 1.102 Step Time 31324000 62648.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30954e+03 2.43436e+04 1.79717e+04 2.08452e+02 3.44683e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60631e+04 -2.93093e+03 -2.58122e+05 6.41562e+02 -1.44069e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53422e+04 -8.87264e+04 1.10345e+06 2.96223e+02 -1.09870e+02 Constr. rmsd 2.99638e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31324999 vol min/aver 0.359! load imb.: force 6.9% pme mesh/force 1.077 Step Time 31325000 62650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46407e+03 2.42336e+04 1.78704e+04 1.77845e+02 3.51116e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60222e+04 -1.46726e+03 -2.59276e+05 6.40016e+02 -1.43824e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53489e+04 -8.84752e+04 1.10353e+06 2.96259e+02 4.69930e+02 Constr. rmsd 3.01139e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31325999 vol min/aver 0.359! load imb.: force 11.5% pme mesh/force 1.034 Step Time 31326000 62652.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59021e+03 2.46172e+04 1.80752e+04 1.70072e+02 3.43495e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60964e+04 -1.75630e+03 -2.59365e+05 6.49642e+02 -1.43488e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59918e+04 -8.74963e+04 1.10352e+06 2.99700e+02 1.45507e+02 Constr. rmsd 3.12689e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31326999 vol min/aver 0.349! load imb.: force 13.2% pme mesh/force 1.072 Step Time 31327000 62654.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58660e+03 2.44470e+04 1.80727e+04 1.98681e+02 3.51003e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62165e+04 -1.76735e+03 -2.58858e+05 6.65816e+02 -1.42928e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62285e+04 -8.66991e+04 1.10360e+06 3.00967e+02 4.51214e+02 Constr. rmsd 2.92617e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31327999 vol min/aver 0.332! load imb.: force 16.3% pme mesh/force 1.100 Step Time 31328000 62656.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50248e+03 2.44625e+04 1.80370e+04 1.95337e+02 3.35369e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59945e+04 -2.05682e+03 -2.58356e+05 6.28752e+02 -1.43239e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54916e+04 -8.77471e+04 1.10346e+06 2.97023e+02 -4.35083e+02 Constr. rmsd 3.02996e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31328999 vol min/aver 0.358! load imb.: force 10.0% pme mesh/force 1.084 Step Time 31329000 62658.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53156e+03 2.46787e+04 1.78331e+04 1.95089e+02 3.46770e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62007e+04 -2.32713e+03 -2.58251e+05 6.60184e+02 -1.43011e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52675e+04 -8.77432e+04 1.10352e+06 2.95823e+02 2.03057e+01 Constr. rmsd 2.90891e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31329999 vol min/aver 0.360! load imb.: force 15.6% pme mesh/force 1.108 Step Time 31330000 62660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47213e+03 2.43369e+04 1.80295e+04 1.75482e+02 3.44342e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61183e+04 -2.21998e+03 -2.58134e+05 6.39073e+02 -1.43139e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58465e+04 -8.72928e+04 1.10347e+06 2.98922e+02 -1.74369e+02 Constr. rmsd 3.11466e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31330999 vol min/aver 0.367! load imb.: force 8.6% pme mesh/force 1.083 Step Time 31331000 62662.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49860e+03 2.43089e+04 1.80541e+04 1.78435e+02 3.45346e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60304e+04 -2.46603e+03 -2.57415e+05 5.93486e+02 -1.42763e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60444e+04 -8.67191e+04 1.10357e+06 2.99982e+02 -9.70649e+01 Constr. rmsd 3.23762e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31331999 vol min/aver 0.351! load imb.: force 11.5% pme mesh/force 1.092 Step Time 31332000 62664.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63431e+03 2.47278e+04 1.79272e+04 1.69254e+02 3.35309e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60040e+04 -2.92498e+03 -2.57346e+05 6.79505e+02 -1.42776e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59855e+04 -8.67902e+04 1.10358e+06 2.99667e+02 -8.07010e+02 Constr. rmsd 3.06519e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31332999 vol min/aver 0.337! load imb.: force 12.1% pme mesh/force 1.094 Step Time 31333000 62666.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36978e+03 2.42180e+04 1.78434e+04 1.51049e+02 3.46829e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61666e+04 -2.23034e+03 -2.58032e+05 6.57160e+02 -1.43388e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55279e+04 -8.78603e+04 1.10352e+06 2.97217e+02 -5.25925e+01 Constr. rmsd 2.91829e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31333999 vol min/aver 0.326! load imb.: force 11.3% pme mesh/force 1.058 Step Time 31334000 62668.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35105e+03 2.43976e+04 1.79555e+04 1.83461e+02 3.40013e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58609e+04 -2.62676e+03 -2.58442e+05 6.09154e+02 -1.44311e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51065e+04 -8.92044e+04 1.10376e+06 2.94962e+02 -2.78914e+01 Constr. rmsd 3.05392e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31334999 vol min/aver 0.333! load imb.: force 11.6% pme mesh/force 1.067 Step Time 31335000 62670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53652e+03 2.45045e+04 1.79546e+04 1.29806e+02 3.45713e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59365e+04 -2.81404e+03 -2.58123e+05 6.05233e+02 -1.43813e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58824e+04 -8.79303e+04 1.10391e+06 2.99115e+02 -3.61183e+02 Constr. rmsd 3.01176e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31335999 vol min/aver 0.308! load imb.: force 10.0% pme mesh/force 1.115 Step Time 31336000 62672.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62734e+03 2.44137e+04 1.79585e+04 1.79155e+02 3.47665e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62936e+04 -2.26155e+03 -2.58732e+05 6.39868e+02 -1.43405e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53189e+04 -8.80857e+04 1.10391e+06 2.96098e+02 4.85510e+02 Constr. rmsd 3.08583e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31336999 vol min/aver 0.332! load imb.: force 10.4% pme mesh/force 1.050 Step Time 31337000 62674.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32723e+03 2.45089e+04 1.80819e+04 2.07696e+02 3.41134e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60545e+04 -2.36800e+03 -2.58843e+05 6.31723e+02 -1.43988e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58227e+04 -8.81650e+04 1.10400e+06 2.98795e+02 1.19156e+02 Constr. rmsd 3.08283e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31337999 vol min/aver 0.332! load imb.: force 13.4% pme mesh/force 1.067 Step Time 31338000 62676.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48383e+03 2.46445e+04 1.79301e+04 2.20915e+02 3.31265e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58341e+04 -3.05774e+03 -2.57865e+05 6.21985e+02 -1.43875e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52332e+04 -8.86415e+04 1.10412e+06 2.95640e+02 -1.85960e+02 Constr. rmsd 3.02688e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31338999 vol min/aver 0.350! load imb.: force 13.3% pme mesh/force 1.069 Step Time 31339000 62678.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62370e+03 2.43648e+04 1.80168e+04 1.67364e+02 3.47744e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58841e+04 -1.81496e+03 -2.59778e+05 6.23092e+02 -1.44435e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49843e+04 -8.94511e+04 1.10402e+06 2.94307e+02 2.72985e+02 Constr. rmsd 3.03172e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31339999 vol min/aver 0.348! load imb.: force 12.8% pme mesh/force 1.094 Step Time 31340000 62680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43926e+03 2.41389e+04 1.80139e+04 1.74742e+02 3.38782e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60583e+04 -2.43026e+03 -2.59134e+05 6.03175e+02 -1.44748e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54779e+04 -8.92705e+04 1.10430e+06 2.96949e+02 -1.80957e+01 Constr. rmsd 3.00995e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31340999 vol min/aver 0.329! load imb.: force 9.5% pme mesh/force 1.066 Step Time 31341000 62682.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46649e+03 2.44013e+04 1.80104e+04 1.85837e+02 3.54273e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61574e+04 -2.39364e+03 -2.58751e+05 6.37134e+02 -1.43743e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56904e+04 -8.80525e+04 1.10428e+06 2.98087e+02 8.90840e+02 Constr. rmsd 2.92664e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31341999 vol min/aver 0.350! load imb.: force 10.2% pme mesh/force 1.095 Step Time 31342000 62684.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39534e+03 2.42849e+04 1.79352e+04 1.93926e+02 3.47435e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61436e+04 -2.42110e+03 -2.58793e+05 6.38445e+02 -1.44148e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49313e+04 -8.92167e+04 1.10418e+06 2.94024e+02 1.50929e+02 Constr. rmsd 2.99536e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31342999 vol min/aver 0.347! load imb.: force 9.2% pme mesh/force 1.072 Step Time 31343000 62686.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51521e+03 2.42323e+04 1.80147e+04 1.38574e+02 3.43380e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60534e+04 -2.31310e+03 -2.59354e+05 6.52262e+02 -1.44626e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52291e+04 -8.93973e+04 1.10409e+06 2.95618e+02 -9.22099e+01 Constr. rmsd 2.93549e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31343999 vol min/aver 0.338! load imb.: force 8.7% pme mesh/force 1.115 Step Time 31344000 62688.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46473e+03 2.40340e+04 1.80681e+04 2.32367e+02 3.26802e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57104e+04 -2.16293e+03 -2.59422e+05 6.30063e+02 -1.45177e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51361e+04 -9.00407e+04 1.10412e+06 2.95120e+02 -2.84127e+02 Constr. rmsd 2.96332e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31344999 vol min/aver 0.360! load imb.: force 10.7% pme mesh/force 1.097 Step Time 31345000 62690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36505e+03 2.43729e+04 1.79483e+04 2.08048e+02 3.47218e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59121e+04 -2.18799e+03 -2.59225e+05 5.96496e+02 -1.44538e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55056e+04 -8.90321e+04 1.10427e+06 2.97098e+02 -2.15273e+02 Constr. rmsd 3.02673e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31345999 vol min/aver 0.316! load imb.: force 10.3% pme mesh/force 1.130 Step Time 31346000 62692.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46759e+03 2.42325e+04 1.79063e+04 1.36755e+02 3.43912e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62069e+04 -2.44702e+03 -2.59202e+05 6.00081e+02 -1.44660e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52333e+04 -8.94267e+04 1.10420e+06 2.95641e+02 -1.16851e+02 Constr. rmsd 2.96250e-06 DD step 31346999 vol min/aver 0.336 load imb.: force 10.7% pme mesh/force 1.118 Step Time 31347000 62694.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43849e+03 2.39731e+04 1.81270e+04 1.70750e+02 3.44027e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60365e+04 -2.90993e+03 -2.58626e+05 5.85716e+02 -1.44764e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52033e+04 -8.95611e+04 1.10442e+06 2.95480e+02 -2.52015e+01 Constr. rmsd 2.98709e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31347999 vol min/aver 0.352! load imb.: force 12.3% pme mesh/force 1.107 Step Time 31348000 62696.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58746e+03 2.42931e+04 1.79575e+04 1.92588e+02 3.44581e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62859e+04 -2.82647e+03 -2.58357e+05 6.08233e+02 -1.43813e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50841e+04 -8.87290e+04 1.10433e+06 2.94842e+02 -1.72525e+02 Constr. rmsd 3.07272e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31348999 vol min/aver 0.340! load imb.: force 13.3% pme mesh/force 1.094 Step Time 31349000 62698.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36790e+03 2.40984e+04 1.80850e+04 1.87340e+02 3.49264e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59776e+04 -2.65049e+03 -2.58490e+05 6.26337e+02 -1.44306e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48822e+04 -8.94235e+04 1.10443e+06 2.93761e+02 -2.30840e+02 Constr. rmsd 2.89651e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31349999 vol min/aver 0.347! load imb.: force 12.1% pme mesh/force 1.105 Step Time 31350000 62700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43048e+03 2.42751e+04 1.79490e+04 2.11076e+02 3.40262e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60306e+04 -2.48915e+03 -2.58850e+05 6.10232e+02 -1.44430e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53687e+04 -8.90612e+04 1.10461e+06 2.96365e+02 1.13617e+02 Constr. rmsd 2.96423e-06 DD step 31350999 vol min/aver 0.333 load imb.: force 12.9% pme mesh/force 1.096 Step Time 31351000 62702.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50488e+03 2.44033e+04 1.81112e+04 2.04266e+02 3.55347e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57985e+04 -2.21216e+03 -2.59050e+05 6.09521e+02 -1.44077e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59644e+04 -8.81124e+04 1.10461e+06 2.99554e+02 5.98946e+02 Constr. rmsd 3.03043e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31351999 vol min/aver 0.361! load imb.: force 11.9% pme mesh/force 1.098 Step Time 31352000 62704.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56761e+03 2.43502e+04 1.79254e+04 1.46773e+02 3.35969e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59057e+04 -2.71986e+03 -2.58479e+05 6.16466e+02 -1.44328e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58491e+04 -8.84784e+04 1.10450e+06 2.98937e+02 2.82907e+01 Constr. rmsd 3.18229e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31352999 vol min/aver 0.342! load imb.: force 10.0% pme mesh/force 1.086 Step Time 31353000 62706.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61333e+03 2.45043e+04 1.80825e+04 1.79756e+02 3.35772e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59387e+04 -2.28637e+03 -2.58208e+05 6.06868e+02 -1.43211e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60847e+04 -8.71268e+04 1.10463e+06 3.00197e+02 -2.60986e+02 Constr. rmsd 3.12275e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31353999 vol min/aver 0.337! load imb.: force 10.9% pme mesh/force 1.140 Step Time 31354000 62708.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41740e+03 2.46230e+04 1.80641e+04 2.13170e+02 3.41937e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60338e+04 -2.78983e+03 -2.58246e+05 6.10823e+02 -1.43654e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59779e+04 -8.76766e+04 1.10464e+06 2.99626e+02 -2.66776e+01 Constr. rmsd 3.06032e-06 DD step 31354999 vol min/aver 0.351 load imb.: force 13.2% pme mesh/force 1.103 Step Time 31355000 62710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64439e+03 2.45906e+04 1.79311e+04 2.29344e+02 3.36924e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60746e+04 -2.25028e+03 -2.58948e+05 6.17261e+02 -1.43741e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56106e+04 -8.81308e+04 1.10467e+06 2.97660e+02 -2.28794e+01 Constr. rmsd 2.86320e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31355999 vol min/aver 0.357! load imb.: force 10.9% pme mesh/force 1.132 Step Time 31356000 62712.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56489e+03 2.44765e+04 1.81192e+04 1.83973e+02 3.41238e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59204e+04 -2.66091e+03 -2.58190e+05 6.30411e+02 -1.43544e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51632e+04 -8.83804e+04 1.10476e+06 2.95265e+02 -2.90051e+02 Constr. rmsd 3.01852e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31356999 vol min/aver 0.337! load imb.: force 14.7% pme mesh/force 1.078 Step Time 31357000 62714.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43019e+03 2.44518e+04 1.81294e+04 2.19739e+02 3.48308e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60094e+04 -2.45050e+03 -2.58618e+05 5.64958e+02 -1.43780e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54825e+04 -8.82973e+04 1.10470e+06 2.96974e+02 -3.31606e+02 Constr. rmsd 2.92918e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31357999 vol min/aver 0.343! load imb.: force 13.6% pme mesh/force 1.101 Step Time 31358000 62716.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57150e+03 2.41486e+04 1.80941e+04 1.83563e+02 3.37679e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58498e+04 -2.23164e+03 -2.58872e+05 6.30248e+02 -1.44249e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57254e+04 -8.85239e+04 1.10476e+06 2.98274e+02 -6.92693e+01 Constr. rmsd 3.00957e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31358999 vol min/aver 0.354! load imb.: force 12.7% pme mesh/force 1.114 Step Time 31359000 62718.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30998e+03 2.44106e+04 1.79568e+04 1.73687e+02 3.43777e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58988e+04 -1.84115e+03 -2.59292e+05 5.82705e+02 -1.44363e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45900e+04 -8.97729e+04 1.10478e+06 2.92197e+02 2.35815e+02 Constr. rmsd 2.96643e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31359999 vol min/aver 0.354! load imb.: force 11.8% pme mesh/force 1.101 Step Time 31360000 62720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67505e+03 2.43423e+04 1.81393e+04 1.53064e+02 3.39575e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59263e+04 -2.43086e+03 -2.59029e+05 5.94752e+02 -1.44233e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54485e+04 -8.87846e+04 1.10495e+06 2.96792e+02 -3.12568e+02 Constr. rmsd 2.98476e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31360999 vol min/aver 0.347! load imb.: force 14.4% pme mesh/force 1.063 Step Time 31361000 62722.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48852e+03 2.45612e+04 1.78259e+04 1.91730e+02 3.40431e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58660e+04 -2.39691e+03 -2.58781e+05 5.74760e+02 -1.44265e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56382e+04 -8.86273e+04 1.10483e+06 2.97808e+02 -2.86548e+02 Constr. rmsd 3.05392e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31361999 vol min/aver 0.362! load imb.: force 14.7% pme mesh/force 1.100 Step Time 31362000 62724.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38076e+03 2.45547e+04 1.80063e+04 1.80390e+02 3.46128e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61037e+04 -1.65962e+03 -2.60035e+05 6.42284e+02 -1.44365e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52754e+04 -8.90899e+04 1.10476e+06 2.95866e+02 1.81420e+02 Constr. rmsd 2.97315e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31362999 vol min/aver 0.353! load imb.: force 8.1% pme mesh/force 1.118 Step Time 31363000 62726.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40711e+03 2.43334e+04 1.80404e+04 1.66398e+02 3.50309e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59658e+04 -2.12009e+03 -2.59077e+05 5.96382e+02 -1.44184e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53066e+04 -8.88777e+04 1.10474e+06 2.96033e+02 1.46471e+02 Constr. rmsd 3.02429e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31363999 vol min/aver 0.353! load imb.: force 10.5% pme mesh/force 1.066 Step Time 31364000 62728.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.19302e+03 2.39268e+04 1.79005e+04 1.97093e+02 3.52998e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59087e+04 -2.31411e+03 -2.59142e+05 6.30446e+02 -1.45170e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56247e+04 -8.95453e+04 1.10491e+06 2.97736e+02 5.14704e+02 Constr. rmsd 3.11164e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31364999 vol min/aver 0.375! load imb.: force 21.7% pme mesh/force 1.011 Step Time 31365000 62730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43592e+03 2.45046e+04 1.78715e+04 2.17485e+02 3.47835e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61127e+04 -2.06603e+03 -2.58751e+05 6.44421e+02 -1.43552e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58586e+04 -8.76931e+04 1.10508e+06 2.98987e+02 1.73458e+02 Constr. rmsd 3.04829e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31365999 vol min/aver 0.358! load imb.: force 18.6% pme mesh/force 1.028 Step Time 31366000 62732.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47047e+03 2.42958e+04 1.78999e+04 2.16504e+02 3.49400e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60150e+04 -2.36938e+03 -2.58739e+05 5.97094e+02 -1.44119e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59944e+04 -8.81249e+04 1.10517e+06 2.99714e+02 3.26665e+01 Constr. rmsd 3.21802e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31366999 vol min/aver 0.422! load imb.: force 16.1% pme mesh/force 1.104 Step Time 31367000 62734.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53213e+03 2.42215e+04 1.78579e+04 2.18593e+02 3.50815e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60196e+04 -2.27183e+03 -2.58799e+05 6.08843e+02 -1.44104e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49472e+04 -8.91567e+04 1.10507e+06 2.94109e+02 -1.91506e+02 Constr. rmsd 2.91543e-06 DD step 31367999 vol min/aver 0.343 load imb.: force 17.4% pme mesh/force 1.040 Step Time 31368000 62736.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28208e+03 2.43387e+04 1.78509e+04 2.00787e+02 3.56265e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59959e+04 -2.40812e+03 -2.58773e+05 6.23557e+02 -1.44326e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55901e+04 -8.87360e+04 1.10520e+06 2.97550e+02 4.75110e+02 Constr. rmsd 3.08494e-06 DD step 31368999 vol min/aver 0.258 load imb.: force 12.2% pme mesh/force 1.095 Step Time 31369000 62738.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40116e+03 2.45532e+04 1.79876e+04 2.54778e+02 3.38119e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58453e+04 -2.70940e+03 -2.57661e+05 6.10008e+02 -1.43337e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54661e+04 -8.78713e+04 1.10523e+06 2.96886e+02 -5.44421e+02 Constr. rmsd 3.05640e-06 DD step 31369999 vol min/aver 0.330 load imb.: force 21.9% pme mesh/force 1.030 Step Time 31370000 62740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48917e+03 2.46970e+04 1.80478e+04 1.84572e+02 3.37707e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58536e+04 -2.45239e+03 -2.58502e+05 5.90861e+02 -1.43714e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56647e+04 -8.80493e+04 1.10522e+06 2.97950e+02 8.94998e+00 Constr. rmsd 2.97556e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31370999 vol min/aver 0.342! load imb.: force 17.3% pme mesh/force 1.020 Step Time 31371000 62742.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44158e+03 2.39924e+04 1.79986e+04 1.91638e+02 3.41136e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60135e+04 -1.96961e+03 -2.59600e+05 6.15153e+02 -1.44905e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57163e+04 -8.91887e+04 1.10512e+06 2.98225e+02 2.76801e+02 Constr. rmsd 3.18412e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31371999 vol min/aver 0.330! load imb.: force 17.7% pme mesh/force 1.014 Step Time 31372000 62744.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36959e+03 2.44138e+04 1.81083e+04 1.71708e+02 3.49903e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59080e+04 -2.06781e+03 -2.59037e+05 6.13828e+02 -1.44021e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51275e+04 -8.88934e+04 1.10524e+06 2.95074e+02 2.67686e+02 Constr. rmsd 2.99234e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31372999 vol min/aver 0.371! load imb.: force 12.9% pme mesh/force 1.129 Step Time 31373000 62746.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46501e+03 2.43017e+04 1.81014e+04 1.86266e+02 3.39940e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58858e+04 -2.48414e+03 -2.58357e+05 6.50487e+02 -1.43851e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53765e+04 -8.84749e+04 1.10528e+06 2.96407e+02 -2.16400e+02 Constr. rmsd 3.00589e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31373999 vol min/aver 0.341! load imb.: force 24.0% pme mesh/force 1.000 Step Time 31374000 62748.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55726e+03 2.43771e+04 1.79270e+04 1.79668e+02 3.49276e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60205e+04 -1.93846e+03 -2.58966e+05 6.15579e+02 -1.43735e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53115e+04 -8.84232e+04 1.10527e+06 2.96059e+02 -2.29453e+01 Constr. rmsd 3.03341e-06 DD step 31374999 vol min/aver 0.366 load imb.: force 24.0% pme mesh/force 0.993 Step Time 31375000 62750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62140e+03 2.44050e+04 1.80496e+04 1.92309e+02 3.53840e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62355e+04 -1.97972e+03 -2.58832e+05 6.32300e+02 -1.43137e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58433e+04 -8.72939e+04 1.10520e+06 2.98905e+02 3.40146e+01 Constr. rmsd 3.00047e-06 DD step 31375999 vol min/aver 0.358 load imb.: force 16.9% pme mesh/force 1.017 Step Time 31376000 62752.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53254e+03 2.46098e+04 1.79875e+04 2.07141e+02 3.38672e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58624e+04 -1.90406e+03 -2.58980e+05 6.33405e+02 -1.43664e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61744e+04 -8.74900e+04 1.10519e+06 3.00678e+02 -1.49935e+02 Constr. rmsd 2.88249e-06 DD step 31376999 vol min/aver 0.377 load imb.: force 13.4% pme mesh/force 1.079 Step Time 31377000 62754.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53327e+03 2.43778e+04 1.80462e+04 1.86114e+02 3.43112e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60839e+04 -1.69555e+03 -2.59431e+05 6.05004e+02 -1.43863e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57019e+04 -8.81612e+04 1.10537e+06 2.98149e+02 1.88491e+02 Constr. rmsd 2.97613e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31377999 vol min/aver 0.360! load imb.: force 8.0% pme mesh/force 1.157 Step Time 31378000 62756.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.20518e+03 2.44646e+04 1.82600e+04 1.90259e+02 3.38880e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62222e+04 -1.85752e+03 -2.59726e+05 5.89894e+02 -1.44263e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53547e+04 -8.89079e+04 1.10533e+06 2.96290e+02 1.84509e+02 Constr. rmsd 3.07374e-06 DD step 31378999 vol min/aver 0.366 load imb.: force 10.8% pme mesh/force 1.150 Step Time 31379000 62758.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62554e+03 2.44034e+04 1.81747e+04 1.74118e+02 3.51144e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62732e+04 -2.11505e+03 -2.58947e+05 6.32743e+02 -1.43267e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54043e+04 -8.78631e+04 1.10540e+06 2.96555e+02 -1.65324e+01 Constr. rmsd 3.00292e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31379999 vol min/aver 0.347! load imb.: force 11.2% pme mesh/force 1.082 Step Time 31380000 62760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46986e+03 2.44787e+04 1.79096e+04 1.80783e+02 3.41235e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61159e+04 -2.43575e+03 -2.58638e+05 6.41215e+02 -1.43865e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51788e+04 -8.86861e+04 1.10545e+06 2.95349e+02 -3.10058e+01 Constr. rmsd 2.94681e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31380999 vol min/aver 0.359! load imb.: force 21.5% pme mesh/force 0.993 Step Time 31381000 62762.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57052e+03 2.41139e+04 1.81280e+04 1.65800e+02 3.34360e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61361e+04 -1.95798e+03 -2.59470e+05 6.35861e+02 -1.44334e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50281e+04 -8.93063e+04 1.10555e+06 2.94542e+02 -7.78489e+01 Constr. rmsd 3.03093e-06 DD step 31381999 vol min/aver 0.359 load imb.: force 17.9% pme mesh/force 1.079 Step Time 31382000 62764.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64225e+03 2.42625e+04 1.80742e+04 1.95495e+02 3.45572e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60767e+04 -2.72762e+03 -2.58381e+05 6.56981e+02 -1.43745e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51540e+04 -8.85906e+04 1.10561e+06 2.95216e+02 -1.11011e+02 Constr. rmsd 3.03809e-06 DD step 31382999 vol min/aver 0.365 load imb.: force 14.8% pme mesh/force 1.056 Step Time 31383000 62766.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43916e+03 2.44041e+04 1.80086e+04 2.52553e+02 3.42121e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61514e+04 -2.64031e+03 -2.58893e+05 6.12219e+02 -1.44244e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47167e+04 -8.95271e+04 1.10559e+06 2.92875e+02 -1.88118e+02 Constr. rmsd 2.89654e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31383999 vol min/aver 0.366! load imb.: force 14.0% pme mesh/force 1.129 Step Time 31384000 62768.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49466e+03 2.44495e+04 1.80446e+04 1.82578e+02 3.30210e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60316e+04 -1.97647e+03 -2.58628e+05 5.93113e+02 -1.43506e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51549e+04 -8.83510e+04 1.10553e+06 2.95221e+02 -3.24661e+02 Constr. rmsd 3.00892e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31384999 vol min/aver 0.362! load imb.: force 9.9% pme mesh/force 1.165 Step Time 31385000 62770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40395e+03 2.41642e+04 1.79540e+04 1.65554e+02 3.50741e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60684e+04 -2.21320e+03 -2.58458e+05 6.24566e+02 -1.43783e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47954e+04 -8.89875e+04 1.10554e+06 2.93297e+02 -1.35373e+00 Constr. rmsd 2.93306e-06 DD step 31385999 vol min/aver 0.332 load imb.: force 18.2% pme mesh/force 1.063 Step Time 31386000 62772.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47831e+03 2.42346e+04 1.77974e+04 1.78166e+02 3.39391e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59976e+04 -2.15498e+03 -2.59561e+05 6.38976e+02 -1.44997e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52791e+04 -8.97175e+04 1.10563e+06 2.95886e+02 -1.63588e+02 Constr. rmsd 3.13357e-06 DD step 31386999 vol min/aver 0.356 load imb.: force 21.4% pme mesh/force 1.036 Step Time 31387000 62774.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46960e+03 2.41118e+04 1.78662e+04 1.59359e+02 3.41388e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61771e+04 -2.13117e+03 -2.59658e+05 6.66306e+02 -1.44925e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44606e+04 -9.04640e+04 1.10574e+06 2.91504e+02 -2.33029e+02 Constr. rmsd 2.93773e-06 DD step 31387999 vol min/aver 0.347 load imb.: force 22.1% pme mesh/force 1.013 Step Time 31388000 62776.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41089e+03 2.44269e+04 1.78997e+04 1.91855e+02 3.30870e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58897e+04 -1.78810e+03 -2.60234e+05 6.09161e+02 -1.45285e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43947e+04 -9.08906e+04 1.10582e+06 2.91152e+02 -2.10920e+02 Constr. rmsd 2.88247e-06 DD step 31388999 vol min/aver 0.344 load imb.: force 19.4% pme mesh/force 1.080 Step Time 31389000 62778.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55968e+03 2.39695e+04 1.80649e+04 2.24657e+02 3.44032e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61319e+04 -2.02987e+03 -2.59488e+05 6.00311e+02 -1.44526e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50198e+04 -8.95064e+04 1.10584e+06 2.94498e+02 -1.56323e+02 Constr. rmsd 3.02800e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31389999 vol min/aver 0.347! load imb.: force 23.7% pme mesh/force 0.990 Step Time 31390000 62780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56794e+03 2.40093e+04 1.80307e+04 1.82836e+02 3.46587e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63455e+04 -1.99212e+03 -2.59799e+05 6.05791e+02 -1.44583e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56212e+04 -8.89617e+04 1.10594e+06 2.97717e+02 -1.95357e+02 Constr. rmsd 2.94686e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31390999 vol min/aver 0.370! load imb.: force 16.7% pme mesh/force 1.030 Step Time 31391000 62782.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70923e+03 2.40915e+04 1.79850e+04 2.01739e+02 3.37973e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62963e+04 -2.20582e+03 -2.59045e+05 6.09487e+02 -1.43978e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42164e+04 -8.97613e+04 1.10597e+06 2.90198e+02 -1.58273e+02 Constr. rmsd 2.91026e-06 DD step 31391999 vol min/aver 0.374 load imb.: force 19.1% pme mesh/force 1.051 Step Time 31392000 62784.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53525e+03 2.41216e+04 1.81335e+04 1.73188e+02 3.36249e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60986e+04 -2.29731e+03 -2.58545e+05 6.09915e+02 -1.43808e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54876e+04 -8.83203e+04 1.10595e+06 2.97002e+02 -2.89654e+02 Constr. rmsd 2.99789e-06 DD step 31392999 vol min/aver 0.258 load imb.: force 11.9% pme mesh/force 1.081 Step Time 31393000 62786.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48032e+03 2.44646e+04 1.79404e+04 1.71592e+02 3.38605e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62060e+04 -2.77604e+03 -2.58077e+05 6.30477e+02 -1.43574e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58576e+04 -8.77164e+04 1.10599e+06 2.98982e+02 -4.30733e+02 Constr. rmsd 2.93717e-06 DD step 31393999 vol min/aver 0.352 load imb.: force 14.2% pme mesh/force 1.033 Step Time 31394000 62788.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48640e+03 2.42365e+04 1.78542e+04 1.98395e+02 3.33615e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61299e+04 -2.63963e+03 -2.58680e+05 5.93351e+02 -1.44485e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55040e+04 -8.89810e+04 1.10593e+06 2.97089e+02 -5.97975e+02 Constr. rmsd 2.88964e-06 DD step 31394999 vol min/aver 0.362 load imb.: force 28.4% pme mesh/force 0.998 Step Time 31395000 62790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49451e+03 2.43554e+04 1.80631e+04 2.14488e+02 3.36441e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60409e+04 -1.80536e+03 -2.59106e+05 6.20299e+02 -1.43759e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53724e+04 -8.83862e+04 1.10609e+06 2.96385e+02 -1.97948e+02 Constr. rmsd 2.95447e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31395999 vol min/aver 0.359! load imb.: force 16.8% pme mesh/force 1.088 Step Time 31396000 62792.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45107e+03 2.43415e+04 1.81597e+04 1.92242e+02 3.36528e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59737e+04 -1.88004e+03 -2.59359e+05 6.12436e+02 -1.44143e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51512e+04 -8.89921e+04 1.10624e+06 2.95201e+02 9.03720e+00 Constr. rmsd 2.99436e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31396999 vol min/aver 0.350! load imb.: force 14.5% pme mesh/force 1.103 Step Time 31397000 62794.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35822e+03 2.43424e+04 1.79981e+04 1.64531e+02 3.39156e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58195e+04 -2.11417e+03 -2.59357e+05 6.73182e+02 -1.44723e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50472e+04 -8.96762e+04 1.10624e+06 2.94644e+02 2.74406e+02 Constr. rmsd 3.02401e-06 DD step 31397999 vol min/aver 0.339 load imb.: force 13.2% pme mesh/force 1.092 Step Time 31398000 62796.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29565e+03 2.45686e+04 1.80806e+04 2.22929e+02 3.37760e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57052e+04 -2.18518e+03 -2.58372e+05 6.38263e+02 -1.43669e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53152e+04 -8.83536e+04 1.10628e+06 2.96079e+02 4.29113e+02 Constr. rmsd 2.92766e-06 DD step 31398999 vol min/aver 0.345 load imb.: force 13.0% pme mesh/force 0.994 Step Time 31399000 62798.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66743e+03 2.43343e+04 1.79025e+04 1.99101e+02 3.33141e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58166e+04 -1.52061e+03 -2.59550e+05 6.03544e+02 -1.44216e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48362e+04 -8.93795e+04 1.10630e+06 2.93515e+02 -7.54128e+01 Constr. rmsd 2.91387e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31399999 vol min/aver 0.333! load imb.: force 14.4% pme mesh/force 1.046 Step Time 31400000 62800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53734e+03 2.48000e+04 1.78997e+04 1.84482e+02 3.36241e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58441e+04 -2.76286e+03 -2.57288e+05 6.34415e+02 -1.42789e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57419e+04 -8.70467e+04 1.10631e+06 2.98363e+02 -2.78383e+01 Constr. rmsd 2.95251e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31400999 vol min/aver 0.338! load imb.: force 15.9% pme mesh/force 1.079 Step Time 31401000 62802.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52101e+03 2.47181e+04 1.80046e+04 2.00115e+02 3.40407e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60350e+04 -2.74723e+03 -2.57883e+05 5.61841e+02 -1.43185e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57610e+04 -8.74243e+04 1.10644e+06 2.98465e+02 1.09649e+02 Constr. rmsd 3.07008e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31401999 vol min/aver 0.338! load imb.: force 16.4% pme mesh/force 1.064 Step Time 31402000 62804.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57810e+03 2.40157e+04 1.80668e+04 1.71693e+02 3.44840e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58186e+04 -3.05314e+03 -2.58055e+05 6.33564e+02 -1.44375e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55056e+04 -8.88697e+04 1.10631e+06 2.97098e+02 1.89870e+02 Constr. rmsd 3.00407e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31402999 vol min/aver 0.362! load imb.: force 8.7% pme mesh/force 1.087 Step Time 31403000 62806.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62213e+03 2.41540e+04 1.79829e+04 1.73366e+02 3.31972e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61876e+04 -2.21250e+03 -2.59277e+05 6.38477e+02 -1.44411e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56425e+04 -8.87688e+04 1.10645e+06 2.97831e+02 -1.10365e+02 Constr. rmsd 2.97276e-06 DD step 31403999 vol min/aver 0.366 load imb.: force 11.6% pme mesh/force 1.083 Step Time 31404000 62808.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48338e+03 2.43485e+04 1.78385e+04 1.87307e+02 3.40069e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63099e+04 -1.82601e+03 -2.59760e+05 6.08539e+02 -1.44410e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55230e+04 -8.88865e+04 1.10651e+06 2.97191e+02 2.79333e+02 Constr. rmsd 3.04350e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31404999 vol min/aver 0.373! load imb.: force 18.8% pme mesh/force 1.002 Step Time 31405000 62810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48170e+03 2.41380e+04 1.78790e+04 1.95452e+02 3.42898e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63511e+04 -1.86742e+03 -2.59568e+05 6.29770e+02 -1.44331e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55291e+04 -8.88023e+04 1.10643e+06 2.97224e+02 1.68414e+02 Constr. rmsd 3.02722e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31405999 vol min/aver 0.373! load imb.: force 13.7% pme mesh/force 1.088 Step Time 31406000 62812.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52527e+03 2.40741e+04 1.79895e+04 1.83695e+02 3.44801e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59011e+04 -2.29221e+03 -2.58848e+05 6.05972e+02 -1.44413e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53239e+04 -8.90890e+04 1.10653e+06 2.96126e+02 4.96866e+01 Constr. rmsd 3.10695e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31406999 vol min/aver 0.378! load imb.: force 12.7% pme mesh/force 1.065 Step Time 31407000 62814.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46389e+03 2.42212e+04 1.79692e+04 1.84164e+02 3.25632e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60865e+04 -2.33667e+03 -2.58893e+05 6.02585e+02 -1.44446e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45076e+04 -8.99382e+04 1.10660e+06 2.91756e+02 1.00888e+02 Constr. rmsd 2.78088e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31407999 vol min/aver 0.379! load imb.: force 25.0% pme mesh/force 0.987 Step Time 31408000 62816.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47290e+03 2.39318e+04 1.77718e+04 1.49182e+02 3.40652e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63680e+04 -2.75489e+03 -2.59173e+05 5.87700e+02 -1.45240e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64035e+04 -8.88365e+04 1.10669e+06 3.01904e+02 1.27336e+02 Constr. rmsd 3.11363e-06 DD step 31408999 vol min/aver 0.362 load imb.: force 22.9% pme mesh/force 1.031 Step Time 31409000 62818.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51541e+03 2.43827e+04 1.79465e+04 1.42889e+02 3.38206e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58850e+04 -2.38793e+03 -2.58590e+05 6.25852e+02 -1.44097e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52622e+04 -8.88351e+04 1.10681e+06 2.95795e+02 1.68337e+02 Constr. rmsd 3.15358e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31409999 vol min/aver 0.391! load imb.: force 17.5% pme mesh/force 0.973 Step Time 31410000 62820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50841e+03 2.40103e+04 1.80024e+04 1.80541e+02 3.40780e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59592e+04 -2.59569e+03 -2.58605e+05 6.56896e+02 -1.44475e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55587e+04 -8.89165e+04 1.10689e+06 2.97382e+02 7.17773e+01 Constr. rmsd 3.12665e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31410999 vol min/aver 0.381! load imb.: force 14.7% pme mesh/force 1.048 Step Time 31411000 62822.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53289e+03 2.46870e+04 1.81769e+04 1.67355e+02 3.42110e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61007e+04 -2.67317e+03 -2.58520e+05 6.06624e+02 -1.43501e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49933e+04 -8.85077e+04 1.10683e+06 2.94356e+02 6.61223e+01 Constr. rmsd 2.94733e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31411999 vol min/aver 0.357! load imb.: force 12.6% pme mesh/force 1.081 Step Time 31412000 62824.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46104e+03 2.47311e+04 1.79493e+04 1.90018e+02 3.38829e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58921e+04 -2.48996e+03 -2.58790e+05 6.26798e+02 -1.44041e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50934e+04 -8.89474e+04 1.10683e+06 2.94892e+02 3.19966e+01 Constr. rmsd 3.07496e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31412999 vol min/aver 0.364! load imb.: force 18.8% pme mesh/force 1.037 Step Time 31413000 62826.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51635e+03 2.44630e+04 1.79175e+04 1.88372e+02 3.39121e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57695e+04 -1.64482e+03 -2.59246e+05 6.19764e+02 -1.44025e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50912e+04 -8.89339e+04 1.10671e+06 2.94880e+02 -9.40902e+01 Constr. rmsd 3.04787e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31413999 vol min/aver 0.380! load imb.: force 12.5% pme mesh/force 1.071 Step Time 31414000 62828.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58674e+03 2.48579e+04 1.79235e+04 1.81452e+02 3.39862e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57320e+04 -2.47336e+03 -2.57956e+05 6.61370e+02 -1.43088e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53469e+04 -8.77407e+04 1.10665e+06 2.96249e+02 -3.55112e+02 Constr. rmsd 2.98818e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31414999 vol min/aver 0.361! load imb.: force 15.9% pme mesh/force 1.068 Step Time 31415000 62830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51957e+03 2.43591e+04 1.80717e+04 1.93075e+02 3.39676e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56805e+04 -2.13101e+03 -2.58530e+05 6.38464e+02 -1.43802e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57497e+04 -8.80523e+04 1.10676e+06 2.98405e+02 1.76397e+01 Constr. rmsd 2.99082e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31415999 vol min/aver 0.362! load imb.: force 22.3% pme mesh/force 1.001 Step Time 31416000 62832.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56723e+03 2.46391e+04 1.79258e+04 1.95445e+02 3.34376e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57739e+04 -2.17047e+03 -2.59267e+05 6.03904e+02 -1.44388e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61601e+04 -8.82282e+04 1.10681e+06 3.00601e+02 2.66694e+02 Constr. rmsd 2.95786e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31416999 vol min/aver 0.367! load imb.: force 17.2% pme mesh/force 0.981 Step Time 31417000 62834.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.73878e+03 2.48099e+04 1.81234e+04 1.45366e+02 3.42160e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57023e+04 -1.91163e+03 -2.59122e+05 6.24944e+02 -1.43467e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58228e+04 -8.76444e+04 1.10706e+06 2.98796e+02 2.12070e+02 Constr. rmsd 2.95894e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31417999 vol min/aver 0.369! load imb.: force 10.4% pme mesh/force 1.077 Step Time 31418000 62836.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65286e+03 2.44591e+04 1.81989e+04 1.62934e+02 3.51497e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60669e+04 -1.79095e+03 -2.59001e+05 6.04689e+02 -1.43131e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52005e+04 -8.79308e+04 1.10696e+06 2.95465e+02 2.29085e+02 Constr. rmsd 3.06943e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31418999 vol min/aver 0.321! load imb.: force 18.2% pme mesh/force 1.038 Step Time 31419000 62838.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41464e+03 2.45852e+04 1.82905e+04 1.62407e+02 3.38371e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57938e+04 -2.39864e+03 -2.58191e+05 6.18255e+02 -1.43341e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55209e+04 -8.78201e+04 1.10699e+06 2.97180e+02 -4.38552e+02 Constr. rmsd 3.07197e-06 DD step 31419999 vol min/aver 0.344 load imb.: force 16.1% pme mesh/force 1.063 Step Time 31420000 62840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54460e+03 2.45448e+04 1.82405e+04 2.38988e+02 3.50188e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57603e+04 -2.84203e+03 -2.57850e+05 6.39595e+02 -1.43221e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52752e+04 -8.79462e+04 1.10701e+06 2.95865e+02 -1.35261e+02 Constr. rmsd 2.99431e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31420999 vol min/aver 0.346! load imb.: force 12.3% pme mesh/force 1.059 Step Time 31421000 62842.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24763e+03 2.45869e+04 1.80838e+04 2.09212e+02 3.51662e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56720e+04 -1.87535e+03 -2.59338e+05 6.14721e+02 -1.44282e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47471e+04 -8.95350e+04 1.10719e+06 2.93038e+02 4.35740e+02 Constr. rmsd 2.86736e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31421999 vol min/aver 0.350! load imb.: force 22.4% pme mesh/force 0.995 Step Time 31422000 62844.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44301e+03 2.39233e+04 1.80723e+04 2.06800e+02 3.49065e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59886e+04 -2.87874e+03 -2.58372e+05 6.40076e+02 -1.44486e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41287e+04 -9.03575e+04 1.10718e+06 2.89728e+02 -2.76789e+02 Constr. rmsd 2.99966e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31422999 vol min/aver 0.373! load imb.: force 11.6% pme mesh/force 1.083 Step Time 31423000 62846.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36668e+03 2.41241e+04 1.80558e+04 2.09425e+02 3.44189e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58090e+04 -1.70000e+03 -2.60148e+05 6.22795e+02 -1.45219e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47105e+04 -9.05080e+04 1.10724e+06 2.92842e+02 6.13960e+01 Constr. rmsd 3.05052e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31423999 vol min/aver 0.363! load imb.: force 23.3% pme mesh/force 0.984 Step Time 31424000 62848.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42722e+03 2.42970e+04 1.81499e+04 1.58743e+02 3.40396e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57391e+04 -1.88562e+03 -2.59154e+05 6.09408e+02 -1.44254e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46755e+04 -8.95788e+04 1.10732e+06 2.92655e+02 1.73423e+02 Constr. rmsd 2.93316e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31424999 vol min/aver 0.390! load imb.: force 17.7% pme mesh/force 1.055 Step Time 31425000 62850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43989e+03 2.42265e+04 1.82840e+04 2.14295e+02 3.50598e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57832e+04 -1.66694e+03 -2.59176e+05 6.40508e+02 -1.43749e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49549e+04 -8.87938e+04 1.10713e+06 2.94150e+02 -2.84802e+01 Constr. rmsd 3.00077e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31425999 vol min/aver 0.348! load imb.: force 26.1% pme mesh/force 0.947 Step Time 31426000 62852.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26947e+03 2.45911e+04 1.80545e+04 1.80573e+02 3.48470e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59272e+04 -2.43905e+03 -2.58443e+05 5.96860e+02 -1.43778e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57794e+04 -8.79981e+04 1.10716e+06 2.98563e+02 2.88573e+02 Constr. rmsd 3.06693e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31426999 vol min/aver 0.358! load imb.: force 17.2% pme mesh/force 1.094 Step Time 31427000 62854.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34279e+03 2.40614e+04 1.79901e+04 1.99453e+02 3.44224e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60433e+04 -1.60325e+03 -2.59655e+05 6.27571e+02 -1.44551e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52797e+04 -8.92712e+04 1.10731e+06 2.95889e+02 3.04193e+02 Constr. rmsd 2.99952e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31427999 vol min/aver 0.360! load imb.: force 10.6% pme mesh/force 1.115 Step Time 31428000 62856.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49199e+03 2.43197e+04 1.79414e+04 1.81714e+02 3.36820e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58698e+04 -2.31978e+03 -2.58815e+05 6.23524e+02 -1.44339e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50185e+04 -8.93203e+04 1.10728e+06 2.94491e+02 -1.50199e+02 Constr. rmsd 2.91412e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31428999 vol min/aver 0.356! load imb.: force 13.7% pme mesh/force 1.121 Step Time 31429000 62858.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48308e+03 2.44544e+04 1.81124e+04 1.95462e+02 3.34643e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59204e+04 -2.23534e+03 -2.58713e+05 6.21593e+02 -1.43815e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51355e+04 -8.86795e+04 1.10729e+06 2.95117e+02 -2.78943e+02 Constr. rmsd 3.12825e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31429999 vol min/aver 0.358! load imb.: force 21.5% pme mesh/force 0.950 Step Time 31430000 62860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61312e+03 2.41437e+04 1.80469e+04 2.04825e+02 3.37013e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59007e+04 -2.02107e+03 -2.58885e+05 6.15433e+02 -1.44012e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49894e+04 -8.90222e+04 1.10721e+06 2.94335e+02 -8.03208e+01 Constr. rmsd 3.03037e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31430999 vol min/aver 0.342! load imb.: force 14.1% pme mesh/force 1.077 Step Time 31431000 62862.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53168e+03 2.39462e+04 1.82188e+04 1.77577e+02 3.56228e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57616e+04 -1.78357e+03 -2.59286e+05 6.29019e+02 -1.44243e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47484e+04 -8.94942e+04 1.10730e+06 2.93045e+02 2.28494e+02 Constr. rmsd 2.97106e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31431999 vol min/aver 0.361! load imb.: force 16.2% pme mesh/force 1.056 Step Time 31432000 62864.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52934e+03 2.45427e+04 1.81115e+04 2.09851e+02 3.31572e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56125e+04 -2.22847e+03 -2.58985e+05 6.63563e+02 -1.44228e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55194e+04 -8.87087e+04 1.10733e+06 2.97172e+02 -5.02375e+02 Constr. rmsd 2.87370e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31432999 vol min/aver 0.346! load imb.: force 20.8% pme mesh/force 0.994 Step Time 31433000 62866.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62518e+03 2.43757e+04 1.80361e+04 2.06303e+02 3.48251e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59777e+04 -1.90820e+03 -2.59646e+05 6.23720e+02 -1.44228e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49801e+04 -8.92474e+04 1.10734e+06 2.94285e+02 -3.14363e+01 Constr. rmsd 2.94293e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31433999 vol min/aver 0.366! load imb.: force 14.1% pme mesh/force 1.091 Step Time 31434000 62868.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41813e+03 2.42196e+04 1.79750e+04 1.78810e+02 3.41084e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60619e+04 -1.67019e+03 -2.59598e+05 6.40488e+02 -1.44364e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45739e+04 -8.97899e+04 1.10747e+06 2.92111e+02 7.25011e+02 Constr. rmsd 2.80272e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31434999 vol min/aver 0.366! load imb.: force 10.0% pme mesh/force 1.093 Step Time 31435000 62870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41211e+03 2.40339e+04 1.81302e+04 2.11671e+02 3.42094e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60029e+04 -2.70684e+03 -2.58733e+05 6.00973e+02 -1.44627e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44619e+04 -9.01653e+04 1.10744e+06 2.91511e+02 -4.28195e+02 Constr. rmsd 2.88040e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31435999 vol min/aver 0.333! load imb.: force 20.4% pme mesh/force 1.054 Step Time 31436000 62872.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43968e+03 2.37006e+04 1.80281e+04 1.80822e+02 3.44879e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58005e+04 -1.70092e+03 -2.59250e+05 6.24969e+02 -1.44727e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52495e+04 -8.94776e+04 1.10756e+06 2.95727e+02 -2.47052e+02 Constr. rmsd 3.01591e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31436999 vol min/aver 0.263! load imb.: force 12.3% pme mesh/force 1.077 Step Time 31437000 62874.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32671e+03 2.38849e+04 1.79426e+04 1.75045e+02 3.52710e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60684e+04 -2.34195e+03 -2.58955e+05 6.16053e+02 -1.44756e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44191e+04 -9.03371e+04 1.10773e+06 2.91283e+02 1.04622e+02 Constr. rmsd 2.97551e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31437999 vol min/aver 0.257! load imb.: force 13.4% pme mesh/force 1.085 Step Time 31438000 62876.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56810e+03 2.40303e+04 1.80682e+04 1.94317e+02 3.53211e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59632e+04 -1.50577e+03 -2.59802e+05 6.25472e+02 -1.44326e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54885e+04 -8.88377e+04 1.10779e+06 2.97006e+02 3.23333e+02 Constr. rmsd 2.92921e-06 DD step 31438999 vol min/aver 0.307 load imb.: force 18.5% pme mesh/force 1.012 Step Time 31439000 62878.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49092e+03 2.42669e+04 1.80709e+04 2.11918e+02 3.52828e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60863e+04 -1.95808e+03 -2.58940e+05 5.92595e+02 -1.43650e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51123e+04 -8.85382e+04 1.10783e+06 2.94993e+02 4.66614e+02 Constr. rmsd 2.95009e-06 DD step 31439999 vol min/aver 0.332 load imb.: force 18.9% pme mesh/force 1.046 Step Time 31440000 62880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32908e+03 2.47105e+04 1.80729e+04 1.82336e+02 3.43542e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61525e+04 -2.39090e+03 -2.58658e+05 6.18172e+02 -1.43548e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56937e+04 -8.78543e+04 1.10774e+06 2.98105e+02 2.00440e+01 Constr. rmsd 3.01785e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31440999 vol min/aver 0.362! load imb.: force 22.5% pme mesh/force 0.997 Step Time 31441000 62882.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34155e+03 2.43486e+04 1.79754e+04 1.81022e+02 3.44403e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60475e+04 -1.51589e+03 -2.59966e+05 6.32384e+02 -1.44512e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53976e+04 -8.91140e+04 1.10768e+06 2.96520e+02 4.44019e+02 Constr. rmsd 2.92080e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31441999 vol min/aver 0.368! load imb.: force 18.6% pme mesh/force 1.090 Step Time 31442000 62884.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51711e+03 2.45375e+04 1.79866e+04 1.88592e+02 3.38407e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61646e+04 -1.73093e+03 -2.60398e+05 6.08508e+02 -1.44741e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51147e+04 -8.96268e+04 1.10785e+06 2.95006e+02 -1.64302e+02 Constr. rmsd 3.03863e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31442999 vol min/aver 0.351! load imb.: force 14.2% pme mesh/force 1.071 Step Time 31443000 62886.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55311e+03 2.42153e+04 1.77537e+04 1.58644e+02 3.41213e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61502e+04 -1.62702e+03 -2.60782e+05 6.23576e+02 -1.45542e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44064e+04 -9.11359e+04 1.10771e+06 2.91214e+02 1.12400e+02 Constr. rmsd 2.92733e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31443999 vol min/aver 0.350! load imb.: force 20.9% pme mesh/force 1.047 Step Time 31444000 62888.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39381e+03 2.44011e+04 1.80571e+04 2.03428e+02 3.41766e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61026e+04 -2.48036e+03 -2.59354e+05 6.15797e+02 -1.44642e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49845e+04 -8.96579e+04 1.10779e+06 2.94309e+02 -1.61423e+02 Constr. rmsd 2.91791e-06 DD step 31444999 vol min/aver 0.392 load imb.: force 15.5% pme mesh/force 1.053 Step Time 31445000 62890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37042e+03 2.40690e+04 1.77200e+04 1.70372e+02 3.42720e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59949e+04 -1.69780e+03 -2.60559e+05 6.32653e+02 -1.45872e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50060e+04 -9.08659e+04 1.10789e+06 2.94424e+02 6.97843e+01 Constr. rmsd 2.95191e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31445999 vol min/aver 0.335! load imb.: force 15.1% pme mesh/force 1.090 Step Time 31446000 62892.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64974e+03 2.40471e+04 1.80653e+04 1.92912e+02 3.44270e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59794e+04 -1.90151e+03 -2.59125e+05 5.86816e+02 -1.44063e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52110e+04 -8.88519e+04 1.10779e+06 2.95521e+02 -2.34792e+02 Constr. rmsd 2.92906e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31446999 vol min/aver 0.316! load imb.: force 22.8% pme mesh/force 1.006 Step Time 31447000 62894.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48862e+03 2.40061e+04 1.78766e+04 1.79255e+02 3.42180e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58871e+04 -2.42832e+03 -2.58627e+05 6.59319e+02 -1.44536e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56498e+04 -8.88864e+04 1.10777e+06 2.97870e+02 -3.43335e+02 Constr. rmsd 2.99174e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31447999 vol min/aver 0.328! load imb.: force 16.2% pme mesh/force 1.074 Step Time 31448000 62896.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39925e+03 2.40667e+04 1.78794e+04 1.75415e+02 3.40929e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61521e+04 -2.14577e+03 -2.58914e+05 6.20875e+02 -1.44357e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52823e+04 -8.90749e+04 1.10805e+06 2.95902e+02 1.00601e+02 Constr. rmsd 2.98842e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31448999 vol min/aver 0.316! load imb.: force 15.0% pme mesh/force 1.070 Step Time 31449000 62898.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41509e+03 2.45471e+04 1.81768e+04 1.94897e+02 3.51132e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60367e+04 -1.64096e+03 -2.59068e+05 6.40328e+02 -1.43187e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61917e+04 -8.69953e+04 1.10815e+06 3.00770e+02 7.56455e+02 Constr. rmsd 3.04159e-06 DD step 31449999 vol min/aver 0.326 load imb.: force 15.9% pme mesh/force 1.070 Step Time 31450000 62900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55059e+03 2.41488e+04 1.79219e+04 1.67987e+02 3.55917e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62387e+04 -2.11720e+03 -2.58729e+05 5.88904e+02 -1.43670e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52576e+04 -8.84125e+04 1.10819e+06 2.95770e+02 2.88720e+02 Constr. rmsd 2.93279e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31450999 vol min/aver 0.289! load imb.: force 19.7% pme mesh/force 0.995 Step Time 31451000 62902.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51712e+03 2.44258e+04 1.80310e+04 2.07041e+02 3.43518e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59722e+04 -2.46799e+03 -2.58909e+05 6.28537e+02 -1.44160e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57424e+04 -8.84180e+04 1.10826e+06 2.98366e+02 -3.06009e+01 Constr. rmsd 3.13508e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31451999 vol min/aver 0.322! load imb.: force 17.7% pme mesh/force 1.146 Step Time 31452000 62904.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45717e+03 2.48405e+04 1.80405e+04 1.90681e+02 3.33341e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57629e+04 -2.60573e+03 -2.58022e+05 6.40965e+02 -1.43361e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52906e+04 -8.80705e+04 1.10843e+06 2.95947e+02 -9.63059e+01 Constr. rmsd 3.11207e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31452999 vol min/aver 0.316! load imb.: force 9.2% pme mesh/force 1.115 Step Time 31453000 62906.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53316e+03 2.44791e+04 1.80187e+04 1.86576e+02 3.42693e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57875e+04 -2.64355e+03 -2.58591e+05 6.42148e+02 -1.44161e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55579e+04 -8.86030e+04 1.10837e+06 2.97378e+02 -6.24735e+02 Constr. rmsd 2.97720e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31453999 vol min/aver 0.323! load imb.: force 24.0% pme mesh/force 1.011 Step Time 31454000 62908.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47755e+03 2.41441e+04 1.80367e+04 1.97379e+02 3.50021e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59939e+04 -2.85615e+03 -2.58479e+05 6.06502e+02 -1.44378e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57991e+04 -8.85793e+04 1.10834e+06 2.98669e+02 2.45114e+02 Constr. rmsd 3.08718e-06 DD step 31454999 vol min/aver 0.304 load imb.: force 23.6% pme mesh/force 0.989 Step Time 31455000 62910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69799e+03 2.43120e+04 1.80174e+04 1.47934e+02 3.43987e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59095e+04 -2.58285e+03 -2.58834e+05 5.92311e+02 -1.44300e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44163e+04 -8.98835e+04 1.10839e+06 2.91267e+02 -6.77057e+02 Constr. rmsd 2.87589e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31455999 vol min/aver 0.369! load imb.: force 17.4% pme mesh/force 1.035 Step Time 31456000 62912.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50026e+03 2.47731e+04 1.80065e+04 1.86498e+02 3.38071e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58025e+04 -2.20903e+03 -2.59110e+05 6.86605e+02 -1.43983e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58625e+04 -8.81202e+04 1.10848e+06 2.99008e+02 -2.03184e+02 Constr. rmsd 3.01985e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31456999 vol min/aver 0.335! load imb.: force 13.6% pme mesh/force 1.049 Step Time 31457000 62914.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49071e+03 2.43962e+04 1.80791e+04 1.89959e+02 3.47330e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58169e+04 -1.67967e+03 -2.59706e+05 6.14003e+02 -1.44326e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52785e+04 -8.90473e+04 1.10865e+06 2.95882e+02 7.68009e+02 Constr. rmsd 3.00047e-06 DD step 31457999 vol min/aver 0.315 load imb.: force 20.6% pme mesh/force 1.024 Step Time 31458000 62916.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41273e+03 2.42453e+04 1.79724e+04 1.79833e+02 3.54855e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57165e+04 -2.00911e+03 -2.59332e+05 6.22367e+02 -1.44644e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50694e+04 -8.95743e+04 1.10853e+06 2.94763e+02 3.98722e+02 Constr. rmsd 3.02048e-06 DD step 31458999 vol min/aver 0.341 load imb.: force 15.6% pme mesh/force 1.071 Step Time 31459000 62918.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69959e+03 2.43549e+04 1.79191e+04 1.92125e+02 3.41926e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59795e+04 -2.35434e+03 -2.58889e+05 6.38207e+02 -1.44041e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47749e+04 -8.92660e+04 1.10872e+06 2.93187e+02 6.79146e+01 Constr. rmsd 2.89306e-06 DD step 31459999 vol min/aver 0.332 load imb.: force 16.0% pme mesh/force 1.051 Step Time 31460000 62920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58320e+03 2.43260e+04 1.80681e+04 1.94696e+02 3.36994e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57336e+04 -2.09368e+03 -2.58798e+05 6.39971e+02 -1.43976e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52379e+04 -8.87383e+04 1.10875e+06 2.95665e+02 -2.58938e+02 Constr. rmsd 2.94033e-06 DD step 31460999 vol min/aver 0.344 load imb.: force 23.1% pme mesh/force 1.031 Step Time 31461000 62922.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38398e+03 2.42807e+04 1.80368e+04 1.86720e+02 3.53171e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61795e+04 -2.29904e+03 -2.59285e+05 6.43998e+02 -1.44341e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50595e+04 -8.92811e+04 1.10878e+06 2.94710e+02 8.64066e+01 Constr. rmsd 3.02307e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31461999 vol min/aver 0.367! load imb.: force 23.3% pme mesh/force 0.980 Step Time 31462000 62924.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37902e+03 2.45254e+04 1.80306e+04 2.06310e+02 3.45051e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60853e+04 -2.44641e+03 -2.58731e+05 6.43533e+02 -1.43856e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55107e+04 -8.83456e+04 1.10853e+06 2.97125e+02 -4.02699e+02 Constr. rmsd 2.86611e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31462999 vol min/aver 0.343! load imb.: force 17.9% pme mesh/force 1.065 Step Time 31463000 62926.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57153e+03 2.44179e+04 1.80080e+04 1.74996e+02 3.45287e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59660e+04 -1.63267e+03 -2.59820e+05 6.31330e+02 -1.44230e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51047e+04 -8.91256e+04 1.10869e+06 2.94952e+02 2.18470e+02 Constr. rmsd 3.09672e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31463999 vol min/aver 0.344! load imb.: force 23.0% pme mesh/force 0.989 Step Time 31464000 62928.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40459e+03 2.43316e+04 1.81348e+04 2.02658e+02 3.59570e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58697e+04 -2.13544e+03 -2.58494e+05 6.70520e+02 -1.43420e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60651e+04 -8.73550e+04 1.10863e+06 3.00093e+02 4.41642e+02 Constr. rmsd 3.04818e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31464999 vol min/aver 0.379! load imb.: force 14.5% pme mesh/force 1.104 Step Time 31465000 62930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38982e+03 2.44792e+04 1.80528e+04 1.81824e+02 3.44737e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61576e+04 -2.64515e+03 -2.58212e+05 6.27971e+02 -1.43521e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51419e+04 -8.83787e+04 1.10848e+06 2.95151e+02 -3.48097e+02 Constr. rmsd 3.14854e-06 DD step 31465999 vol min/aver 0.353 load imb.: force 21.4% pme mesh/force 1.016 Step Time 31466000 62932.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61421e+03 2.41428e+04 1.80616e+04 1.82488e+02 3.48117e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60608e+04 -2.13493e+03 -2.58802e+05 6.05571e+02 -1.43789e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60290e+04 -8.77597e+04 1.10869e+06 2.99899e+02 2.02743e+02 Constr. rmsd 3.03669e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31466999 vol min/aver 0.306! load imb.: force 19.9% pme mesh/force 1.043 Step Time 31467000 62934.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44370e+03 2.45960e+04 1.80012e+04 1.79128e+02 3.48002e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60572e+04 -1.95567e+03 -2.58649e+05 6.40840e+02 -1.43207e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56211e+04 -8.75856e+04 1.10876e+06 2.97716e+02 4.42798e+02 Constr. rmsd 3.15018e-06 DD step 31467999 vol min/aver 0.316 load imb.: force 24.9% pme mesh/force 1.003 Step Time 31468000 62936.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44560e+03 2.45374e+04 1.79418e+04 1.90523e+02 3.46742e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62335e+04 -2.11248e+03 -2.59017e+05 6.08726e+02 -1.43705e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54028e+04 -8.83022e+04 1.10891e+06 2.96548e+02 -6.56112e+01 Constr. rmsd 3.06172e-06 DD step 31468999 vol min/aver 0.316 load imb.: force 15.8% pme mesh/force 1.081 Step Time 31469000 62938.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60271e+03 2.43866e+04 1.79688e+04 1.75268e+02 3.54353e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61596e+04 -1.30346e+03 -2.59409e+05 6.43445e+02 -1.43232e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52490e+04 -8.79832e+04 1.10899e+06 2.95724e+02 2.13962e+02 Constr. rmsd 3.06559e-06 DD step 31469999 vol min/aver 0.335 load imb.: force 16.8% pme mesh/force 1.041 Step Time 31470000 62940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58961e+03 2.40789e+04 1.80198e+04 1.81246e+02 3.37185e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59084e+04 -2.44269e+03 -2.58666e+05 6.39550e+02 -1.44319e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60214e+04 -8.82981e+04 1.10889e+06 2.99859e+02 -7.09801e+01 Constr. rmsd 2.98884e-06 DD step 31470999 vol min/aver 0.342 load imb.: force 19.4% pme mesh/force 1.008 Step Time 31471000 62942.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50897e+03 2.44072e+04 1.80849e+04 1.60650e+02 3.40367e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59756e+04 -2.13569e+03 -2.59327e+05 6.22874e+02 -1.44299e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52806e+04 -8.90183e+04 1.10890e+06 2.95893e+02 -3.24874e+02 Constr. rmsd 3.05970e-06 DD step 31471999 vol min/aver 0.337 load imb.: force 21.5% pme mesh/force 1.013 Step Time 31472000 62944.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45932e+03 2.39916e+04 1.80519e+04 1.92760e+02 3.43186e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60727e+04 -2.09216e+03 -2.59961e+05 6.19952e+02 -1.45233e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50669e+04 -9.01664e+04 1.10894e+06 2.94750e+02 5.56675e+02 Constr. rmsd 2.94774e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31472999 vol min/aver 0.313! load imb.: force 10.7% pme mesh/force 1.096 Step Time 31473000 62946.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59937e+03 2.41455e+04 1.80069e+04 2.22400e+02 3.39678e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62623e+04 -2.15198e+03 -2.59827e+05 6.08959e+02 -1.44737e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48274e+04 -8.99091e+04 1.10925e+06 2.93468e+02 -2.42586e+02 Constr. rmsd 3.06924e-06 DD step 31473999 vol min/aver 0.278 load imb.: force 14.3% pme mesh/force 1.051 Step Time 31474000 62948.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46495e+03 2.43192e+04 1.79262e+04 1.77448e+02 3.36583e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58337e+04 -2.62737e+03 -2.58828e+05 6.00626e+02 -1.44767e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50957e+04 -8.96717e+04 1.10923e+06 2.94904e+02 3.09140e+02 Constr. rmsd 3.00869e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31474999 vol min/aver 0.329! load imb.: force 12.2% pme mesh/force 1.189 Step Time 31475000 62950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50894e+03 2.46892e+04 1.80907e+04 2.11089e+02 3.37659e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58191e+04 -1.97492e+03 -2.59249e+05 6.50245e+02 -1.43878e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50061e+04 -8.88719e+04 1.10926e+06 2.94424e+02 -1.40924e+01 Constr. rmsd 2.98462e-06 DD step 31475999 vol min/aver 0.350 load imb.: force 12.5% pme mesh/force 1.076 Step Time 31476000 62952.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38004e+03 2.43218e+04 1.80754e+04 1.54831e+02 3.37848e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57100e+04 -2.62029e+03 -2.58813e+05 5.87313e+02 -1.44826e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54801e+04 -8.93456e+04 1.10925e+06 2.96962e+02 2.94050e+01 Constr. rmsd 3.26979e-06 DD step 31476999 vol min/aver 0.326 load imb.: force 18.9% pme mesh/force 1.040 Step Time 31477000 62954.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48967e+03 2.43451e+04 1.79412e+04 2.15862e+02 3.43701e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59558e+04 -2.41495e+03 -2.59316e+05 6.81197e+02 -1.44665e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51067e+04 -8.95587e+04 1.10938e+06 2.94963e+02 9.98933e+01 Constr. rmsd 2.95635e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31477999 vol min/aver 0.299! load imb.: force 16.1% pme mesh/force 1.046 Step Time 31478000 62956.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55697e+03 2.45143e+04 1.78811e+04 1.98527e+02 3.38903e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59489e+04 -1.99678e+03 -2.59381e+05 6.28514e+02 -1.44261e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56331e+04 -8.86276e+04 1.10946e+06 2.97780e+02 -3.05086e+02 Constr. rmsd 3.10080e-06 DD step 31478999 vol min/aver 0.283 load imb.: force 16.8% pme mesh/force 1.072 Step Time 31479000 62958.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48898e+03 2.41564e+04 1.80083e+04 1.94602e+02 3.39036e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58008e+04 -2.06149e+03 -2.58914e+05 6.06757e+02 -1.44329e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56123e+04 -8.87166e+04 1.10936e+06 2.97669e+02 1.52617e+02 Constr. rmsd 2.99446e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31479999 vol min/aver 0.349! load imb.: force 15.0% pme mesh/force 1.090 Step Time 31480000 62960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27985e+03 2.47374e+04 1.78974e+04 1.77810e+02 3.42525e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60860e+04 -2.26704e+03 -2.59171e+05 6.24270e+02 -1.44210e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45823e+04 -8.96281e+04 1.10944e+06 2.92156e+02 3.22740e+01 Constr. rmsd 2.89677e-06 DD step 31480999 vol min/aver 0.349 load imb.: force 21.3% pme mesh/force 1.059 Step Time 31481000 62962.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71876e+03 2.39920e+04 1.79162e+04 1.71151e+02 3.43001e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59089e+04 -2.11119e+03 -2.59164e+05 5.78171e+02 -1.44560e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47499e+04 -8.98101e+04 1.10941e+06 2.93053e+02 -1.56777e+02 Constr. rmsd 2.96918e-06 DD step 31481999 vol min/aver 0.358 load imb.: force 11.6% pme mesh/force 1.081 Step Time 31482000 62964.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56115e+03 2.45491e+04 1.78640e+04 1.49845e+02 3.48575e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61004e+04 -2.43202e+03 -2.58993e+05 6.15992e+02 -1.44099e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54989e+04 -8.86003e+04 1.10934e+06 2.97062e+02 1.22855e+02 Constr. rmsd 3.03399e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31482999 vol min/aver 0.356! load imb.: force 21.4% pme mesh/force 1.009 Step Time 31483000 62966.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53199e+03 2.43007e+04 1.79957e+04 1.86198e+02 3.45246e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60297e+04 -2.03733e+03 -2.58969e+05 6.41378e+02 -1.43869e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51591e+04 -8.87096e+04 1.10930e+06 2.95243e+02 -1.04960e+01 Constr. rmsd 3.04133e-06 DD step 31483999 vol min/aver 0.356 load imb.: force 20.5% pme mesh/force 1.000 Step Time 31484000 62968.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44039e+03 2.41677e+04 1.79542e+04 1.72793e+02 3.49765e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60506e+04 -1.74746e+03 -2.59501e+05 5.76694e+02 -1.44389e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48606e+04 -8.95283e+04 1.10939e+06 2.93645e+02 2.25259e+02 Constr. rmsd 2.96455e-06 DD step 31484999 vol min/aver 0.363 load imb.: force 15.3% pme mesh/force 1.069 Step Time 31485000 62970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48100e+03 2.42588e+04 1.81311e+04 2.13935e+02 3.50621e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57393e+04 -1.81115e+03 -2.59199e+05 6.24058e+02 -1.44055e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46184e+04 -8.94370e+04 1.10936e+06 2.92349e+02 -1.74124e+02 Constr. rmsd 2.94712e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31485999 vol min/aver 0.366! load imb.: force 14.0% pme mesh/force 1.072 Step Time 31486000 62972.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36611e+03 2.43575e+04 1.77414e+04 1.60004e+02 3.39465e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60362e+04 -1.84516e+03 -2.59348e+05 5.90313e+02 -1.44547e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47765e+04 -8.97703e+04 1.10958e+06 2.93195e+02 -5.86381e+01 Constr. rmsd 2.99521e-06 DD step 31486999 vol min/aver 0.365 load imb.: force 14.6% pme mesh/force 1.010 Step Time 31487000 62974.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30681e+03 2.44947e+04 1.80331e+04 1.94312e+02 3.40234e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60815e+04 -2.81227e+03 -2.58096e+05 6.07829e+02 -1.43788e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57513e+04 -8.80365e+04 1.10958e+06 2.98413e+02 -9.80961e+01 Constr. rmsd 2.94734e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31487999 vol min/aver 0.367! load imb.: force 12.0% pme mesh/force 1.088 Step Time 31488000 62976.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71326e+03 2.46066e+04 1.80233e+04 1.81053e+02 3.33790e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58915e+04 -1.65846e+03 -2.58819e+05 6.51593e+02 -1.43072e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51290e+04 -8.79431e+04 1.10961e+06 2.95082e+02 6.29281e+00 Constr. rmsd 3.00915e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31488999 vol min/aver 0.361! load imb.: force 22.2% pme mesh/force 1.014 Step Time 31489000 62978.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43435e+03 2.41940e+04 1.79023e+04 1.57349e+02 3.45363e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61096e+04 -2.14078e+03 -2.59286e+05 5.80490e+02 -1.44595e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42409e+04 -9.03541e+04 1.10961e+06 2.90328e+02 2.42358e+02 Constr. rmsd 2.92570e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31489999 vol min/aver 0.360! load imb.: force 14.1% pme mesh/force 1.061 Step Time 31490000 62980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52792e+03 2.44895e+04 1.79976e+04 2.13619e+02 3.41397e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57828e+04 -2.36146e+03 -2.57964e+05 6.07670e+02 -1.43292e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54984e+04 -8.77941e+04 1.10967e+06 2.97059e+02 2.06449e+02 Constr. rmsd 2.98024e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31490999 vol min/aver 0.376! load imb.: force 11.3% pme mesh/force 1.062 Step Time 31491000 62982.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60063e+03 2.44512e+04 1.79947e+04 1.73802e+02 3.38835e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61766e+04 -2.12107e+03 -2.58842e+05 6.46487e+02 -1.43532e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50557e+04 -8.84760e+04 1.10976e+06 2.94690e+02 -1.86658e+02 Constr. rmsd 3.03429e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31491999 vol min/aver 0.362! load imb.: force 12.5% pme mesh/force 1.079 Step Time 31492000 62984.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50312e+03 2.41729e+04 1.76802e+04 1.85206e+02 3.37858e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60733e+04 -2.45315e+03 -2.58900e+05 6.17779e+02 -1.44742e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53526e+04 -8.93895e+04 1.10988e+06 2.96279e+02 2.59985e+00 Constr. rmsd 3.11955e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31492999 vol min/aver 0.358! load imb.: force 15.3% pme mesh/force 1.053 Step Time 31493000 62986.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46032e+03 2.41095e+04 1.80120e+04 1.79661e+02 3.43076e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59119e+04 -2.61747e+03 -2.58573e+05 6.55174e+02 -1.44432e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58845e+04 -8.85471e+04 1.10970e+06 2.99126e+02 -6.03133e+02 Constr. rmsd 2.98971e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31493999 vol min/aver 0.341! load imb.: force 18.5% pme mesh/force 1.014 Step Time 31494000 62988.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54999e+03 2.43047e+04 1.78408e+04 1.70819e+02 3.29222e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60173e+04 -2.12895e+03 -2.59364e+05 6.75480e+02 -1.44642e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53901e+04 -8.92519e+04 1.10981e+06 2.96480e+02 -1.58905e+02 Constr. rmsd 2.99299e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31494999 vol min/aver 0.346! load imb.: force 15.2% pme mesh/force 1.087 Step Time 31495000 62990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55174e+03 2.45137e+04 1.78599e+04 1.90993e+02 3.31718e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59411e+04 -2.14189e+03 -2.59101e+05 6.31260e+02 -1.44237e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55128e+04 -8.87241e+04 1.10987e+06 2.97136e+02 -1.16178e+02 Constr. rmsd 3.00711e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31495999 vol min/aver 0.335! load imb.: force 22.1% pme mesh/force 1.008 Step Time 31496000 62992.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70580e+03 2.43026e+04 1.78077e+04 1.83520e+02 3.38459e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59613e+04 -2.00962e+03 -2.58911e+05 6.65850e+02 -1.43909e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.38516e+04 -9.00572e+04 1.11006e+06 2.88245e+02 -4.37167e+01 Constr. rmsd 2.89436e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31496999 vol min/aver 0.342! load imb.: force 20.9% pme mesh/force 0.997 Step Time 31497000 62994.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60917e+03 2.39649e+04 1.78576e+04 2.24341e+02 3.36553e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59136e+04 -1.82205e+03 -2.59200e+05 6.14253e+02 -1.44472e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49064e+04 -8.95657e+04 1.11002e+06 2.93891e+02 -2.78736e+02 Constr. rmsd 2.86245e-06 DD step 31497999 vol min/aver 0.348 load imb.: force 17.1% pme mesh/force 1.038 Step Time 31498000 62996.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51035e+03 2.44172e+04 1.79874e+04 2.11105e+02 3.50040e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61257e+04 -1.91284e+03 -2.59489e+05 6.40990e+02 -1.44008e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59541e+04 -8.80543e+04 1.11010e+06 2.99499e+02 4.69150e+02 Constr. rmsd 2.98342e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31498999 vol min/aver 0.384! load imb.: force 12.0% pme mesh/force 1.064 Step Time 31499000 62998.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.75965e+03 2.44887e+04 1.80622e+04 1.92878e+02 3.45660e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57979e+04 -2.39732e+03 -2.58285e+05 6.25058e+02 -1.43299e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58159e+04 -8.74834e+04 1.11016e+06 2.98759e+02 -1.73654e+02 Constr. rmsd 2.91498e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31499999 vol min/aver 0.345! load imb.: force 13.5% pme mesh/force 1.179 Step Time 31500000 63000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48729e+03 2.42404e+04 1.77690e+04 2.03328e+02 3.49383e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60753e+04 -2.10588e+03 -2.59124e+05 6.42391e+02 -1.44318e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53545e+04 -8.89640e+04 1.11020e+06 2.96289e+02 2.27735e+02 Constr. rmsd 2.98121e-06 DD step 31500999 vol min/aver 0.332 load imb.: force 15.4% pme mesh/force 1.057 Step Time 31501000 63002.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51154e+03 2.42194e+04 1.79563e+04 1.54754e+02 3.36640e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58537e+04 -2.26301e+03 -2.59027e+05 6.04843e+02 -1.44623e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46255e+04 -8.99974e+04 1.11029e+06 2.92387e+02 1.14291e+01 Constr. rmsd 2.97362e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31501999 vol min/aver 0.366! load imb.: force 15.3% pme mesh/force 1.066 Step Time 31502000 63004.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57848e+03 2.42551e+04 1.79403e+04 1.58471e+02 3.37706e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58690e+04 -2.45518e+03 -2.58588e+05 6.53313e+02 -1.44212e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51733e+04 -8.90386e+04 1.11016e+06 2.95319e+02 -1.86026e+02 Constr. rmsd 2.98985e-06 DD step 31502999 vol min/aver 0.342 load imb.: force 20.6% pme mesh/force 0.997 Step Time 31503000 63006.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48158e+03 2.45054e+04 1.78981e+04 1.59856e+02 3.48073e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59031e+04 -2.49295e+03 -2.58532e+05 6.37477e+02 -1.43959e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52255e+04 -8.87331e+04 1.11026e+06 2.95598e+02 -4.60109e+02 Constr. rmsd 3.07740e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31503999 vol min/aver 0.365! load imb.: force 21.1% pme mesh/force 0.978 Step Time 31504000 63008.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54094e+03 2.39780e+04 1.78999e+04 1.97677e+02 3.42955e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57302e+04 -2.37492e+03 -2.58890e+05 6.61624e+02 -1.44827e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48155e+04 -9.00114e+04 1.11038e+06 2.93404e+02 1.26368e+02 Constr. rmsd 2.99800e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31504999 vol min/aver 0.369! load imb.: force 12.4% pme mesh/force 1.110 Step Time 31505000 63010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58893e+03 2.41925e+04 1.79124e+04 1.62254e+02 3.52192e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58197e+04 -1.83407e+03 -2.59240e+05 5.75196e+02 -1.44302e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51448e+04 -8.91569e+04 1.11031e+06 2.95167e+02 5.14431e+02 Constr. rmsd 2.99921e-06 DD step 31505999 vol min/aver 0.364 load imb.: force 11.8% pme mesh/force 1.091 Step Time 31506000 63012.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41630e+03 2.42698e+04 1.78302e+04 1.85791e+02 3.44362e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58903e+04 -2.39677e+03 -2.58801e+05 6.20919e+02 -1.44540e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56507e+04 -8.88898e+04 1.11032e+06 2.97874e+02 1.47245e+02 Constr. rmsd 3.18412e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31506999 vol min/aver 0.367! load imb.: force 26.1% pme mesh/force 0.997 Step Time 31507000 63014.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46397e+03 2.43553e+04 1.77860e+04 1.70328e+02 3.34098e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57991e+04 -3.17937e+03 -2.57671e+05 6.36875e+02 -1.44298e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50663e+04 -8.92316e+04 1.11051e+06 2.94747e+02 -2.10905e+02 Constr. rmsd 3.06605e-06 DD step 31507999 vol min/aver 0.356 load imb.: force 17.3% pme mesh/force 1.019 Step Time 31508000 63016.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53035e+03 2.43780e+04 1.80989e+04 1.87012e+02 3.42958e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55998e+04 -2.81452e+03 -2.57762e+05 5.85802e+02 -1.43767e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55025e+04 -8.82644e+04 1.11043e+06 2.97081e+02 -1.66756e+01 Constr. rmsd 3.25673e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31508999 vol min/aver 0.347! load imb.: force 20.0% pme mesh/force 1.030 Step Time 31509000 63018.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49516e+03 2.42967e+04 1.79191e+04 1.68604e+02 3.44155e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59774e+04 -2.48221e+03 -2.58486e+05 5.97368e+02 -1.44073e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51035e+04 -8.89690e+04 1.11061e+06 2.94946e+02 2.41932e+02 Constr. rmsd 2.95254e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31509999 vol min/aver 0.375! load imb.: force 15.3% pme mesh/force 1.064 Step Time 31510000 63020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44926e+03 2.41464e+04 1.79629e+04 1.83164e+02 3.37991e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59037e+04 -2.89200e+03 -2.58636e+05 6.29205e+02 -1.44873e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55428e+04 -8.93302e+04 1.11060e+06 2.97297e+02 -5.18262e+02 Constr. rmsd 2.90662e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31510999 vol min/aver 0.362! load imb.: force 22.5% pme mesh/force 1.004 Step Time 31511000 63022.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47426e+03 2.39814e+04 1.78970e+04 1.79024e+02 3.46307e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61405e+04 -2.36538e+03 -2.59159e+05 6.72373e+02 -1.44717e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51756e+04 -8.95412e+04 1.11067e+06 2.95331e+02 4.97368e+01 Constr. rmsd 2.97745e-06 DD step 31511999 vol min/aver 0.314 load imb.: force 12.9% pme mesh/force 1.092 Step Time 31512000 63024.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65432e+03 2.44490e+04 1.79667e+04 1.63310e+02 3.51420e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61981e+04 -3.07299e+03 -2.58132e+05 6.40177e+02 -1.43619e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57646e+04 -8.78543e+04 1.11078e+06 2.98484e+02 -3.13518e+02 Constr. rmsd 3.04491e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31512999 vol min/aver 0.346! load imb.: force 18.0% pme mesh/force 1.018 Step Time 31513000 63026.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72889e+03 2.45049e+04 1.79129e+04 1.97299e+02 3.44093e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60519e+04 -2.15181e+03 -2.59483e+05 6.78017e+02 -1.44120e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54703e+04 -8.86494e+04 1.11075e+06 2.96909e+02 -9.25239e+01 Constr. rmsd 3.04144e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31513999 vol min/aver 0.370! load imb.: force 10.9% pme mesh/force 1.100 Step Time 31514000 63028.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44275e+03 2.42506e+04 1.78254e+04 2.38269e+02 3.36508e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61788e+04 -2.80728e+03 -2.58868e+05 6.16940e+02 -1.44757e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52977e+04 -8.94595e+04 1.11078e+06 2.95985e+02 -2.98800e+02 Constr. rmsd 3.07174e-06 DD step 31514999 vol min/aver 0.337 load imb.: force 23.7% pme mesh/force 1.006 Step Time 31515000 63030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59852e+03 2.43660e+04 1.78658e+04 1.62163e+02 3.43177e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58652e+04 -1.59309e+03 -2.59973e+05 6.01134e+02 -1.44675e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47260e+04 -8.99495e+04 1.11080e+06 2.92925e+02 1.93422e+02 Constr. rmsd 2.99823e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31515999 vol min/aver 0.381! load imb.: force 13.4% pme mesh/force 1.070 Step Time 31516000 63032.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45530e+03 2.36723e+04 1.78880e+04 2.10833e+02 3.35007e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61191e+04 -2.08594e+03 -2.60062e+05 6.08247e+02 -1.45844e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45375e+04 -9.13063e+04 1.11083e+06 2.91916e+02 -2.94459e+02 Constr. rmsd 2.89191e-06 DD step 31516999 vol min/aver 0.375 load imb.: force 10.3% pme mesh/force 1.067 Step Time 31517000 63034.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49095e+03 2.42203e+04 1.79200e+04 1.85298e+02 3.45205e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61028e+04 -1.21100e+03 -2.60887e+05 6.28709e+02 -1.45098e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45108e+04 -9.05874e+04 1.11091e+06 2.91773e+02 5.16993e+02 Constr. rmsd 2.97781e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31517999 vol min/aver 0.360! load imb.: force 15.9% pme mesh/force 0.987 Step Time 31518000 63036.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38810e+03 2.43114e+04 1.78250e+04 1.42253e+02 3.34574e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60366e+04 -2.24356e+03 -2.60381e+05 6.23077e+02 -1.45953e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48038e+04 -9.11489e+04 1.11105e+06 2.93342e+02 -3.04016e+02 Constr. rmsd 2.89334e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31518999 vol min/aver 0.376! load imb.: force 16.2% pme mesh/force 1.052 Step Time 31519000 63038.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40946e+03 2.43805e+04 1.77145e+04 1.76076e+02 3.33261e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60629e+04 -2.00107e+03 -2.59385e+05 6.20770e+02 -1.44690e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47991e+04 -8.98904e+04 1.11116e+06 2.93317e+02 -1.63676e+02 Constr. rmsd 3.00304e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31519999 vol min/aver 0.361! load imb.: force 9.2% pme mesh/force 1.114 Step Time 31520000 63040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39930e+03 2.45542e+04 1.78885e+04 1.58974e+02 3.41103e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60635e+04 -3.16320e+03 -2.58006e+05 6.43689e+02 -1.44050e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56843e+04 -8.83654e+04 1.11108e+06 2.98054e+02 -5.32857e+01 Constr. rmsd 2.99071e-06 DD step 31520999 vol min/aver 0.374 load imb.: force 14.2% pme mesh/force 1.082 Step Time 31521000 63042.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72873e+03 2.42014e+04 1.79334e+04 1.79484e+02 3.52721e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63375e+04 -3.07097e+03 -2.58663e+05 6.16189e+02 -1.44210e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55199e+04 -8.86896e+04 1.11128e+06 2.97174e+02 -2.03257e+02 Constr. rmsd 3.02941e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31521999 vol min/aver 0.386! load imb.: force 9.0% pme mesh/force 1.079 Step Time 31522000 63044.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49082e+03 2.44199e+04 1.78100e+04 1.88534e+02 3.52698e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63982e+04 -2.60446e+03 -2.59215e+05 6.22092e+02 -1.44363e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52356e+04 -8.91276e+04 1.11135e+06 2.95653e+02 2.19293e+02 Constr. rmsd 2.92293e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31522999 vol min/aver 0.343! load imb.: force 15.3% pme mesh/force 1.079 Step Time 31523000 63046.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48247e+03 2.42507e+04 1.79434e+04 2.38831e+02 3.45284e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60824e+04 -2.13353e+03 -2.58634e+05 6.16130e+02 -1.43700e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51184e+04 -8.85819e+04 1.11139e+06 2.95025e+02 6.85741e+02 Constr. rmsd 3.03289e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31523999 vol min/aver 0.386! load imb.: force 17.6% pme mesh/force 1.027 Step Time 31524000 63048.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53204e+03 2.42569e+04 1.79292e+04 1.82769e+02 3.40648e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60739e+04 -2.36596e+03 -2.59386e+05 6.07639e+02 -1.44763e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51657e+04 -8.95971e+04 1.11140e+06 2.95278e+02 -2.34663e+02 Constr. rmsd 2.95292e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31524999 vol min/aver 0.347! load imb.: force 12.0% pme mesh/force 1.069 Step Time 31525000 63050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40703e+03 2.40949e+04 1.78362e+04 1.72251e+02 3.27386e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61525e+04 -2.34353e+03 -2.59765e+05 6.40152e+02 -1.45532e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47142e+04 -9.08174e+04 1.11148e+06 2.92862e+02 -3.23227e+02 Constr. rmsd 2.97062e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31525999 vol min/aver 0.329! load imb.: force 10.8% pme mesh/force 1.084 Step Time 31526000 63052.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50115e+03 2.44418e+04 1.80578e+04 1.36032e+02 3.43933e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62231e+04 -1.98877e+03 -2.60540e+05 6.40156e+02 -1.45090e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49966e+04 -9.00934e+04 1.11157e+06 2.94373e+02 5.55193e+00 Constr. rmsd 2.96021e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31526999 vol min/aver 0.336! load imb.: force 11.7% pme mesh/force 1.009 Step Time 31527000 63054.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55136e+03 2.42619e+04 1.78393e+04 1.90084e+02 3.44191e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61706e+04 -2.64115e+03 -2.58873e+05 6.34042e+02 -1.44425e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53027e+04 -8.91218e+04 1.11147e+06 2.96012e+02 1.51904e+02 Constr. rmsd 3.02394e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31527999 vol min/aver 0.351! load imb.: force 11.4% pme mesh/force 1.092 Step Time 31528000 63056.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59351e+03 2.47712e+04 1.78268e+04 1.39395e+02 3.40557e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60670e+04 -2.57212e+03 -2.58866e+05 6.17019e+02 -1.44018e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47920e+04 -8.92259e+04 1.11172e+06 2.93278e+02 -3.28587e+02 Constr. rmsd 2.99962e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31528999 vol min/aver 0.341! load imb.: force 11.5% pme mesh/force 1.054 Step Time 31529000 63058.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54976e+03 2.41602e+04 1.79638e+04 1.84848e+02 3.55734e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62520e+04 -2.03403e+03 -2.60167e+05 6.37416e+02 -1.44895e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56319e+04 -8.92634e+04 1.11170e+06 2.97774e+02 3.78583e+02 Constr. rmsd 2.91661e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31529999 vol min/aver 0.336! load imb.: force 11.5% pme mesh/force 1.167 Step Time 31530000 63060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27571e+03 2.44550e+04 1.79623e+04 1.88664e+02 3.52469e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62599e+04 -2.41235e+03 -2.59324e+05 6.02495e+02 -1.44467e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57658e+04 -8.87012e+04 1.11160e+06 2.98491e+02 4.42362e+02 Constr. rmsd 2.97238e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31530999 vol min/aver 0.352! load imb.: force 12.3% pme mesh/force 1.190 Step Time 31531000 63062.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51262e+03 2.43207e+04 1.79216e+04 1.99159e+02 3.38855e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59899e+04 -2.16788e+03 -2.59485e+05 6.42239e+02 -1.44678e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56149e+04 -8.90633e+04 1.11158e+06 2.97683e+02 -4.84680e+01 Constr. rmsd 3.08300e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31531999 vol min/aver 0.345! load imb.: force 11.8% pme mesh/force 1.167 Step Time 31532000 63064.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43506e+03 2.39625e+04 1.78704e+04 1.79936e+02 3.44840e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59578e+04 -3.21107e+03 -2.58635e+05 5.85456e+02 -1.45407e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50940e+04 -9.03129e+04 1.11162e+06 2.94895e+02 -1.38170e+02 Constr. rmsd 2.95555e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31532999 vol min/aver 0.356! load imb.: force 10.5% pme mesh/force 1.201 Step Time 31533000 63066.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43383e+03 2.43755e+04 1.78476e+04 1.78471e+02 3.44505e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60510e+04 -1.82644e+03 -2.60001e+05 6.31922e+02 -1.44864e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47600e+04 -9.01043e+04 1.11165e+06 2.93107e+02 4.14450e+02 Constr. rmsd 2.87151e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31533999 vol min/aver 0.352! load imb.: force 13.8% pme mesh/force 1.177 Step Time 31534000 63068.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50262e+03 2.44132e+04 1.80027e+04 1.92486e+02 3.45899e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58803e+04 -1.99905e+03 -2.59652e+05 6.67189e+02 -1.44533e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49021e+04 -8.96314e+04 1.11169e+06 2.93868e+02 4.07001e+02 Constr. rmsd 2.92722e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31534999 vol min/aver 0.354! load imb.: force 18.5% pme mesh/force 1.027 Step Time 31535000 63070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67320e+03 2.43366e+04 1.77115e+04 1.68721e+02 3.31766e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60601e+04 -2.93592e+03 -2.58043e+05 6.43888e+02 -1.44067e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48783e+04 -8.91890e+04 1.11162e+06 2.93740e+02 -2.83641e+02 Constr. rmsd 2.92312e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31535999 vol min/aver 0.327! load imb.: force 20.5% pme mesh/force 1.019 Step Time 31536000 63072.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54567e+03 2.42799e+04 1.78823e+04 1.65193e+02 3.35271e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60479e+04 -9.51456e+02 -2.60618e+05 6.25678e+02 -1.44670e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59014e+04 -8.87683e+04 1.11174e+06 2.99216e+02 6.14700e+02 Constr. rmsd 3.10579e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31536999 vol min/aver 0.331! load imb.: force 11.9% pme mesh/force 1.067 Step Time 31537000 63074.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40286e+03 2.40198e+04 1.78319e+04 2.10635e+02 3.47124e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63795e+04 -2.84909e+03 -2.58768e+05 6.26341e+02 -1.44675e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58255e+04 -8.88493e+04 1.11186e+06 2.98810e+02 -1.09795e+02 Constr. rmsd 3.12162e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31537999 vol min/aver 0.352! load imb.: force 22.4% pme mesh/force 0.986 Step Time 31538000 63076.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38838e+03 2.44653e+04 1.77950e+04 1.87992e+02 3.46742e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60960e+04 -2.04880e+03 -2.59406e+05 6.10597e+02 -1.44444e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52451e+04 -8.91989e+04 1.11188e+06 2.95704e+02 5.30218e+02 Constr. rmsd 2.95265e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31538999 vol min/aver 0.350! load imb.: force 19.1% pme mesh/force 1.090 Step Time 31539000 63078.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36562e+03 2.40935e+04 1.76735e+04 1.61980e+02 3.59898e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65057e+04 -2.56620e+03 -2.59442e+05 5.98714e+02 -1.45010e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46743e+04 -9.03357e+04 1.11184e+06 2.92648e+02 4.15193e+02 Constr. rmsd 2.94174e-06 DD step 31539999 vol min/aver 0.355 load imb.: force 19.5% pme mesh/force 1.005 Step Time 31540000 63080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58202e+03 2.43229e+04 1.80701e+04 1.79864e+02 3.43722e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61037e+04 -2.35205e+03 -2.59069e+05 6.19084e+02 -1.44106e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49610e+04 -8.91454e+04 1.11183e+06 2.94183e+02 -2.28517e+02 Constr. rmsd 3.10909e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31540999 vol min/aver 0.349! load imb.: force 13.6% pme mesh/force 1.091 Step Time 31541000 63082.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54855e+03 2.40765e+04 1.79271e+04 1.99450e+02 3.44052e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61788e+04 -1.80117e+03 -2.60116e+05 6.14455e+02 -1.44932e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49467e+04 -8.99855e+04 1.11187e+06 2.94107e+02 8.47258e+01 Constr. rmsd 3.01410e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31541999 vol min/aver 0.347! load imb.: force 22.9% pme mesh/force 1.024 Step Time 31542000 63084.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45278e+03 2.41814e+04 1.78596e+04 1.82841e+02 3.45650e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60399e+04 -2.32798e+03 -2.58912e+05 6.36082e+02 -1.44430e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56708e+04 -8.87595e+04 1.11179e+06 2.97982e+02 -3.80402e+01 Constr. rmsd 2.91571e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31542999 vol min/aver 0.358! load imb.: force 10.5% pme mesh/force 1.099 Step Time 31543000 63086.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54594e+03 2.41597e+04 1.79634e+04 1.93567e+02 3.37688e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62680e+04 -2.43567e+03 -2.58465e+05 6.21619e+02 -1.43771e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56834e+04 -8.80879e+04 1.11172e+06 2.98050e+02 4.46572e+02 Constr. rmsd 3.14232e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31543999 vol min/aver 0.329! load imb.: force 10.1% pme mesh/force 1.112 Step Time 31544000 63088.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41777e+03 2.43039e+04 1.78942e+04 1.60940e+02 3.50704e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61589e+04 -2.68307e+03 -2.58321e+05 5.85782e+02 -1.43975e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57433e+04 -8.82319e+04 1.11166e+06 2.98370e+02 2.97301e+02 Constr. rmsd 3.12475e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31544999 vol min/aver 0.353! load imb.: force 18.3% pme mesh/force 1.025 Step Time 31545000 63090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50752e+03 2.43769e+04 1.78003e+04 1.83305e+02 3.37786e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61674e+04 -2.24927e+03 -2.58771e+05 6.09689e+02 -1.43997e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51820e+04 -8.88152e+04 1.11181e+06 2.95366e+02 -8.26186e+01 Constr. rmsd 3.06674e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31545999 vol min/aver 0.342! load imb.: force 12.1% pme mesh/force 1.065 Step Time 31546000 63092.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45206e+03 2.44024e+04 1.79788e+04 2.53644e+02 3.38277e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61194e+04 -2.24370e+03 -2.59295e+05 6.06168e+02 -1.44344e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54804e+04 -8.88632e+04 1.11189e+06 2.96963e+02 -2.86477e+02 Constr. rmsd 2.96824e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31546999 vol min/aver 0.329! load imb.: force 9.5% pme mesh/force 1.097 Step Time 31547000 63094.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35495e+03 2.43327e+04 1.77876e+04 1.92847e+02 3.42333e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62295e+04 -2.59548e+03 -2.58532e+05 6.38663e+02 -1.44168e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52481e+04 -8.89200e+04 1.11208e+06 2.95719e+02 -2.08619e+02 Constr. rmsd 3.11117e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31547999 vol min/aver 0.324! load imb.: force 10.4% pme mesh/force 1.089 Step Time 31548000 63096.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27932e+03 2.39180e+04 1.78853e+04 1.92148e+02 3.56769e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63606e+04 -1.74560e+03 -2.59885e+05 6.59342e+02 -1.44768e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44263e+04 -9.03415e+04 1.11208e+06 2.91321e+02 6.70295e+02 Constr. rmsd 2.85644e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31548999 vol min/aver 0.351! load imb.: force 11.4% pme mesh/force 1.121 Step Time 31549000 63098.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47468e+03 2.41322e+04 1.78288e+04 1.73489e+02 3.44806e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62138e+04 -2.94297e+03 -2.58407e+05 5.58312e+02 -1.44521e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48966e+04 -8.96243e+04 1.11206e+06 2.93838e+02 -1.49086e+02 Constr. rmsd 3.03258e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31549999 vol min/aver 0.342! load imb.: force 13.2% pme mesh/force 1.101 Step Time 31550000 63100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49613e+03 2.41844e+04 1.78722e+04 1.83137e+02 3.43706e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61900e+04 -2.37263e+03 -2.58746e+05 5.94216e+02 -1.44162e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46296e+04 -8.95321e+04 1.11218e+06 2.92409e+02 5.21426e+02 Constr. rmsd 2.96860e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31550999 vol min/aver 0.336! load imb.: force 9.2% pme mesh/force 1.094 Step Time 31551000 63102.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46461e+03 2.39757e+04 1.78611e+04 1.71782e+02 3.40648e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62253e+04 -1.85726e+03 -2.59809e+05 5.88280e+02 -1.44973e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46000e+04 -9.03728e+04 1.11224e+06 2.92251e+02 -3.21706e+01 Constr. rmsd 3.00332e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31551999 vol min/aver 0.328! load imb.: force 10.1% pme mesh/force 1.065 Step Time 31552000 63104.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40683e+03 2.42796e+04 1.78034e+04 1.67025e+02 3.51669e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61904e+04 -1.68959e+03 -2.59555e+05 6.42653e+02 -1.44238e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49145e+04 -8.93231e+04 1.11231e+06 2.93934e+02 5.54757e+02 Constr. rmsd 3.04465e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31552999 vol min/aver 0.320! load imb.: force 11.1% pme mesh/force 1.087 Step Time 31553000 63106.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62108e+03 2.43081e+04 1.77208e+04 2.09060e+02 3.52479e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62321e+04 -2.15625e+03 -2.59445e+05 6.43731e+02 -1.44341e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52493e+04 -8.90921e+04 1.11248e+06 2.95726e+02 2.09033e+02 Constr. rmsd 2.92667e-06 DD step 31553999 vol min/aver 0.321 load imb.: force 11.7% pme mesh/force 1.090 Step Time 31554000 63108.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54174e+03 2.40554e+04 1.78336e+04 1.81289e+02 3.53085e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59137e+04 -1.98643e+03 -2.60281e+05 5.99411e+02 -1.45611e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44683e+04 -9.11428e+04 1.11251e+06 2.91546e+02 2.29693e+02 Constr. rmsd 2.98577e-06 DD step 31554999 vol min/aver 0.329 load imb.: force 11.8% pme mesh/force 1.074 Step Time 31555000 63110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41531e+03 2.44426e+04 1.78159e+04 1.80255e+02 3.37658e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60242e+04 -2.57180e+03 -2.59913e+05 5.95766e+02 -1.45634e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46537e+04 -9.09804e+04 1.11246e+06 2.92538e+02 -2.47579e+02 Constr. rmsd 2.91975e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31555999 vol min/aver 0.323! load imb.: force 11.5% pme mesh/force 1.090 Step Time 31556000 63112.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51131e+03 2.42892e+04 1.79764e+04 1.97782e+02 3.53635e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59321e+04 -2.12790e+03 -2.58424e+05 6.05718e+02 -1.43503e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57214e+04 -8.77818e+04 1.11233e+06 2.98253e+02 7.32996e+02 Constr. rmsd 2.92655e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31556999 vol min/aver 0.308! load imb.: force 18.3% pme mesh/force 1.097 Step Time 31557000 63114.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57828e+03 2.46233e+04 1.79088e+04 1.51667e+02 3.34532e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58676e+04 -2.67437e+03 -2.57887e+05 6.36058e+02 -1.43450e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58045e+04 -8.76454e+04 1.11229e+06 2.98698e+02 -1.80165e+02 Constr. rmsd 2.99863e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31557999 vol min/aver 0.314! load imb.: force 11.7% pme mesh/force 1.065 Step Time 31558000 63116.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61362e+03 2.42947e+04 1.78669e+04 2.03265e+02 3.54425e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59483e+04 -2.59045e+03 -2.58194e+05 6.28575e+02 -1.43685e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61167e+04 -8.75684e+04 1.11227e+06 3.00369e+02 -1.08312e+01 Constr. rmsd 2.99863e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31558999 vol min/aver 0.293! load imb.: force 12.3% pme mesh/force 1.077 Step Time 31559000 63118.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62306e+03 2.41837e+04 1.78785e+04 1.64560e+02 3.49818e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58882e+04 -2.74922e+03 -2.57812e+05 6.38602e+02 -1.43687e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48461e+04 -8.88408e+04 1.11237e+06 2.93568e+02 -3.90429e+01 Constr. rmsd 3.01165e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31559999 vol min/aver 0.306! load imb.: force 10.3% pme mesh/force 1.083 Step Time 31560000 63120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34295e+03 2.42993e+04 1.77542e+04 1.64193e+02 3.45081e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61363e+04 -1.95067e+03 -2.59880e+05 6.41268e+02 -1.45042e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54507e+04 -8.95914e+04 1.11255e+06 2.96804e+02 2.45347e+02 Constr. rmsd 2.92615e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31560999 vol min/aver 0.328! load imb.: force 9.3% pme mesh/force 1.072 Step Time 31561000 63122.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58468e+03 2.42040e+04 1.79223e+04 1.78373e+02 3.42922e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58051e+04 -2.65591e+03 -2.58656e+05 5.88991e+02 -1.44600e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54657e+04 -8.91341e+04 1.11262e+06 2.96885e+02 -2.05673e+02 Constr. rmsd 3.12179e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31561999 vol min/aver 0.337! load imb.: force 12.2% pme mesh/force 1.083 Step Time 31562000 63124.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47022e+03 2.43763e+04 1.79882e+04 1.78693e+02 3.43078e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59374e+04 -2.61939e+03 -2.58672e+05 5.97881e+02 -1.44312e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45900e+04 -8.97220e+04 1.11261e+06 2.92197e+02 -1.08580e+02 Constr. rmsd 3.00144e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31562999 vol min/aver 0.355! load imb.: force 11.0% pme mesh/force 1.084 Step Time 31563000 63126.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43905e+03 2.44022e+04 1.79019e+04 1.77961e+02 3.45824e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57596e+04 -1.78954e+03 -2.59588e+05 6.30388e+02 -1.44608e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53816e+04 -8.92267e+04 1.11280e+06 2.96434e+02 3.02095e+02 Constr. rmsd 2.93635e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31563999 vol min/aver 0.359! load imb.: force 9.3% pme mesh/force 1.167 Step Time 31564000 63128.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46682e+03 2.47490e+04 1.80689e+04 1.84393e+02 3.46419e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56278e+04 -2.12496e+03 -2.58190e+05 6.64646e+02 -1.43089e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52331e+04 -8.78562e+04 1.11278e+06 2.95639e+02 6.41047e+02 Constr. rmsd 2.98384e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31564999 vol min/aver 0.339! load imb.: force 10.9% pme mesh/force 1.103 Step Time 31565000 63130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59983e+03 2.42049e+04 1.79077e+04 1.53571e+02 3.41634e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56966e+04 -2.00144e+03 -2.59638e+05 6.14846e+02 -1.45046e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56376e+04 -8.94079e+04 1.11285e+06 2.97804e+02 -5.98215e+01 Constr. rmsd 2.92815e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31565999 vol min/aver 0.324! load imb.: force 13.4% pme mesh/force 1.081 Step Time 31566000 63132.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.75032e+03 2.45298e+04 1.77680e+04 1.68878e+02 3.31745e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58567e+04 -2.64483e+03 -2.58795e+05 5.87612e+02 -1.44461e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53517e+04 -8.91092e+04 1.11301e+06 2.96274e+02 -3.60163e+02 Constr. rmsd 2.97822e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31566999 vol min/aver 0.334! load imb.: force 10.2% pme mesh/force 1.041 Step Time 31567000 63134.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43047e+03 2.46515e+04 1.77782e+04 1.56286e+02 3.52937e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59413e+04 -1.95413e+03 -2.59022e+05 6.47401e+02 -1.43842e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50715e+04 -8.87703e+04 1.11285e+06 2.94774e+02 3.70551e+02 Constr. rmsd 2.98551e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31567999 vol min/aver 0.339! load imb.: force 9.1% pme mesh/force 1.118 Step Time 31568000 63136.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58611e+03 2.43502e+04 1.77930e+04 1.88953e+02 3.42514e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60100e+04 -2.58912e+03 -2.59228e+05 6.13576e+02 -1.44850e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53555e+04 -8.94949e+04 1.11285e+06 2.96294e+02 -2.19822e+02 Constr. rmsd 3.02038e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31568999 vol min/aver 0.328! load imb.: force 10.6% pme mesh/force 1.096 Step Time 31569000 63138.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45488e+03 2.41644e+04 1.78442e+04 1.61736e+02 3.44048e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56294e+04 -2.31121e+03 -2.59126e+05 6.37894e+02 -1.45104e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56759e+04 -8.94284e+04 1.11286e+06 2.98009e+02 -1.11517e+02 Constr. rmsd 3.05691e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31569999 vol min/aver 0.320! load imb.: force 9.1% pme mesh/force 1.084 Step Time 31570000 63140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47940e+03 2.42343e+04 1.77379e+04 1.81849e+02 3.49880e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58933e+04 -2.36652e+03 -2.58241e+05 5.96648e+02 -1.43985e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55101e+04 -8.84754e+04 1.11280e+06 2.97122e+02 3.27660e+02 Constr. rmsd 2.97664e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31570999 vol min/aver 0.310! load imb.: force 11.9% pme mesh/force 1.123 Step Time 31571000 63142.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60616e+03 2.43962e+04 1.77951e+04 1.88964e+02 3.49882e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59764e+04 -2.29683e+03 -2.58106e+05 6.03847e+02 -1.43337e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52011e+04 -8.81359e+04 1.11268e+06 2.95468e+02 -4.72414e+02 Constr. rmsd 3.00113e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31571999 vol min/aver 0.327! load imb.: force 11.8% pme mesh/force 1.087 Step Time 31572000 63144.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45861e+03 2.41989e+04 1.76839e+04 1.69489e+02 3.42091e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58354e+04 -2.16690e+03 -2.59099e+05 6.39647e+02 -1.44859e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56096e+04 -8.92492e+04 1.11281e+06 2.97655e+02 -5.07522e+02 Constr. rmsd 2.94330e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31572999 vol min/aver 0.337! load imb.: force 10.5% pme mesh/force 1.118 Step Time 31573000 63146.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40694e+03 2.46555e+04 1.77157e+04 1.58551e+02 3.42415e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57924e+04 -2.12159e+03 -2.58870e+05 6.69482e+02 -1.44168e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55592e+04 -8.86093e+04 1.11301e+06 2.97385e+02 3.06737e+02 Constr. rmsd 2.95682e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31573999 vol min/aver 0.327! load imb.: force 12.4% pme mesh/force 1.079 Step Time 31574000 63148.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42826e+03 2.46731e+04 1.77941e+04 1.69257e+02 3.37409e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57905e+04 -2.34387e+03 -2.58790e+05 6.31191e+02 -1.44274e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51679e+04 -8.91060e+04 1.11308e+06 2.95290e+02 -2.73954e+02 Constr. rmsd 2.93322e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31574999 vol min/aver 0.352! load imb.: force 11.0% pme mesh/force 1.068 Step Time 31575000 63150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23167e+03 2.41660e+04 1.78860e+04 1.83496e+02 3.52099e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57191e+04 -1.23612e+03 -2.59894e+05 6.08347e+02 -1.44815e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55299e+04 -8.92850e+04 1.11321e+06 2.97228e+02 5.71879e+02 Constr. rmsd 2.92858e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31575999 vol min/aver 0.337! load imb.: force 11.5% pme mesh/force 1.078 Step Time 31576000 63152.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49788e+03 2.43346e+04 1.77227e+04 1.81321e+02 3.35338e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58638e+04 -2.17361e+03 -2.59278e+05 6.41106e+02 -1.44857e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46931e+04 -9.01638e+04 1.11322e+06 2.92749e+02 -1.00716e+02 Constr. rmsd 2.90780e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31576999 vol min/aver 0.345! load imb.: force 10.4% pme mesh/force 1.111 Step Time 31577000 63154.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32704e+03 2.42531e+04 1.77920e+04 2.12714e+02 3.38142e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57707e+04 -1.94951e+03 -2.59068e+05 5.86468e+02 -1.44694e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52351e+04 -8.94593e+04 1.11315e+06 2.95650e+02 9.95876e+00 Constr. rmsd 2.92826e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31577999 vol min/aver 0.344! load imb.: force 10.2% pme mesh/force 1.117 Step Time 31578000 63156.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60782e+03 2.45645e+04 1.78064e+04 1.78555e+02 3.46506e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60047e+04 -2.04356e+03 -2.58821e+05 6.32884e+02 -1.43604e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48895e+04 -8.87149e+04 1.11323e+06 2.93800e+02 4.05456e+02 Constr. rmsd 2.97082e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31578999 vol min/aver 0.328! load imb.: force 12.6% pme mesh/force 1.067 Step Time 31579000 63158.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48646e+03 2.39929e+04 1.77046e+04 1.64401e+02 3.38042e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58714e+04 -1.73429e+03 -2.59342e+05 6.19224e+02 -1.44857e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54411e+04 -8.94157e+04 1.11306e+06 2.96753e+02 -1.87150e+02 Constr. rmsd 3.02891e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31579999 vol min/aver 0.347! load imb.: force 11.6% pme mesh/force 1.073 Step Time 31580000 63160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40176e+03 2.45139e+04 1.77332e+04 1.38785e+02 3.32490e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59391e+04 -2.72184e+03 -2.58250e+05 6.57299e+02 -1.44263e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46039e+04 -8.96588e+04 1.11315e+06 2.92271e+02 -4.51221e+02 Constr. rmsd 2.93754e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31580999 vol min/aver 0.328! load imb.: force 12.5% pme mesh/force 1.068 Step Time 31581000 63162.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36236e+03 2.42832e+04 1.79209e+04 1.77450e+02 3.48792e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57726e+04 -1.98544e+03 -2.58952e+05 6.20520e+02 -1.44312e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48256e+04 -8.94869e+04 1.11323e+06 2.93458e+02 5.68216e+02 Constr. rmsd 3.09966e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31581999 vol min/aver 0.340! load imb.: force 11.4% pme mesh/force 1.107 Step Time 31582000 63164.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44546e+03 2.42698e+04 1.79039e+04 1.91092e+02 3.39206e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57985e+04 -1.95848e+03 -2.59262e+05 6.04440e+02 -1.44615e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50581e+04 -8.95573e+04 1.11343e+06 2.94703e+02 2.91433e+02 Constr. rmsd 2.96723e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31582999 vol min/aver 0.316! load imb.: force 13.8% pme mesh/force 1.097 Step Time 31583000 63166.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51607e+03 2.43547e+04 1.79380e+04 2.30367e+02 3.56701e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58998e+04 -2.20994e+03 -2.59111e+05 6.27808e+02 -1.44187e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59340e+04 -8.82535e+04 1.11343e+06 2.99391e+02 4.12280e+02 Constr. rmsd 2.93964e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31583999 vol min/aver 0.333! load imb.: force 11.7% pme mesh/force 1.090 Step Time 31584000 63168.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53064e+03 2.45893e+04 1.77699e+04 1.80855e+02 3.47664e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60646e+04 -2.07057e+03 -2.59419e+05 6.21822e+02 -1.44255e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49188e+04 -8.93366e+04 1.11351e+06 2.93957e+02 -2.84343e+02 Constr. rmsd 3.02008e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31584999 vol min/aver 0.336! load imb.: force 13.4% pme mesh/force 1.078 Step Time 31585000 63170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63188e+03 2.42918e+04 1.77628e+04 1.96327e+02 3.40588e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59660e+04 -2.27527e+03 -2.59574e+05 6.25701e+02 -1.44969e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.39009e+04 -9.10681e+04 1.11362e+06 2.88508e+02 -1.00003e+02 Constr. rmsd 2.91825e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31585999 vol min/aver 0.321! load imb.: force 11.0% pme mesh/force 1.082 Step Time 31586000 63172.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46624e+03 2.44720e+04 1.80004e+04 1.53988e+02 3.41887e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59770e+04 -1.79074e+03 -2.60515e+05 6.02543e+02 -1.45215e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50624e+04 -9.01526e+04 1.11370e+06 2.94726e+02 3.03773e+02 Constr. rmsd 2.92266e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31586999 vol min/aver 0.322! load imb.: force 16.3% pme mesh/force 1.105 Step Time 31587000 63174.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37601e+03 2.38337e+04 1.77932e+04 1.68365e+02 3.42129e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61823e+04 -1.88047e+03 -2.60318e+05 6.13557e+02 -1.45810e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45300e+04 -9.12797e+04 1.11368e+06 2.91876e+02 9.22258e+01 Constr. rmsd 3.01351e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31587999 vol min/aver 0.330! load imb.: force 12.5% pme mesh/force 1.103 Step Time 31588000 63176.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58696e+03 2.43998e+04 1.79406e+04 1.82153e+02 3.43122e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59410e+04 -2.40134e+03 -2.58702e+05 6.30693e+02 -1.43991e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57464e+04 -8.82449e+04 1.11376e+06 2.98387e+02 -4.06695e+01 Constr. rmsd 3.15054e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31588999 vol min/aver 0.330! load imb.: force 12.1% pme mesh/force 1.084 Step Time 31589000 63178.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43102e+03 2.43665e+04 1.77037e+04 1.75545e+02 3.38308e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58094e+04 -2.33554e+03 -2.58850e+05 6.30674e+02 -1.44685e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55084e+04 -8.91768e+04 1.11382e+06 2.97113e+02 4.64374e+02 Constr. rmsd 3.06682e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31589999 vol min/aver 0.330! load imb.: force 11.9% pme mesh/force 1.062 Step Time 31590000 63180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54495e+03 2.41315e+04 1.80267e+04 1.86072e+02 3.53931e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59452e+04 -2.37817e+03 -2.59244e+05 6.07011e+02 -1.44641e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48018e+04 -8.98393e+04 1.11387e+06 2.93330e+02 -1.46517e+02 Constr. rmsd 2.93704e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31590999 vol min/aver 0.342! load imb.: force 13.5% pme mesh/force 1.115 Step Time 31591000 63182.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56967e+03 2.43785e+04 1.79524e+04 1.91660e+02 3.46430e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56555e+04 -2.09461e+03 -2.59101e+05 6.36607e+02 -1.44347e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51877e+04 -8.91597e+04 1.11379e+06 2.95396e+02 4.36555e+01 Constr. rmsd 3.01269e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31591999 vol min/aver 0.336! load imb.: force 8.1% pme mesh/force 1.108 Step Time 31592000 63184.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37131e+03 2.41706e+04 1.77916e+04 1.95267e+02 3.51955e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58572e+04 -2.92133e+03 -2.57848e+05 5.86087e+02 -1.44278e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49252e+04 -8.93526e+04 1.11380e+06 2.93991e+02 2.22824e+02 Constr. rmsd 2.97511e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31592999 vol min/aver 0.355! load imb.: force 8.8% pme mesh/force 1.089 Step Time 31593000 63186.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56559e+03 2.45028e+04 1.79556e+04 1.87929e+02 3.40764e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56123e+04 -1.80033e+03 -2.59217e+05 6.62415e+02 -1.44123e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51509e+04 -8.89724e+04 1.11387e+06 2.95199e+02 3.31147e+02 Constr. rmsd 2.97633e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31593999 vol min/aver 0.356! load imb.: force 14.1% pme mesh/force 1.098 Step Time 31594000 63188.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43520e+03 2.44399e+04 1.80034e+04 1.62716e+02 3.46553e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57242e+04 -2.28346e+03 -2.58315e+05 6.71187e+02 -1.43696e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58839e+04 -8.78121e+04 1.11396e+06 2.99123e+02 1.50178e+02 Constr. rmsd 3.13037e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31594999 vol min/aver 0.313! load imb.: force 11.2% pme mesh/force 1.061 Step Time 31595000 63190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33299e+03 2.42088e+04 1.77833e+04 1.73922e+02 3.36616e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58967e+04 -2.44101e+03 -2.58348e+05 6.27469e+02 -1.44399e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57103e+04 -8.86889e+04 1.11392e+06 2.98193e+02 2.03685e+02 Constr. rmsd 3.10013e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31595999 vol min/aver 0.334! load imb.: force 10.0% pme mesh/force 1.084 Step Time 31596000 63192.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46419e+03 2.46318e+04 1.78901e+04 2.04715e+02 3.44756e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58177e+04 -2.44371e+03 -2.58493e+05 6.24042e+02 -1.43857e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48251e+04 -8.90320e+04 1.11408e+06 2.93456e+02 2.62639e+02 Constr. rmsd 2.96130e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31596999 vol min/aver 0.347! load imb.: force 11.5% pme mesh/force 1.100 Step Time 31597000 63194.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46185e+03 2.45189e+04 1.80685e+04 1.65342e+02 3.51234e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58306e+04 -2.41234e+03 -2.58482e+05 6.34667e+02 -1.43702e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53545e+04 -8.83477e+04 1.11411e+06 2.96289e+02 2.12787e+01 Constr. rmsd 3.03013e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31597999 vol min/aver 0.346! load imb.: force 10.8% pme mesh/force 1.109 Step Time 31598000 63196.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45762e+03 2.46196e+04 1.80352e+04 2.29964e+02 3.38309e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59295e+04 -2.26222e+03 -2.58599e+05 6.16925e+02 -1.43589e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49529e+04 -8.86363e+04 1.11403e+06 2.94140e+02 -1.38933e+02 Constr. rmsd 2.91698e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31598999 vol min/aver 0.356! load imb.: force 11.5% pme mesh/force 1.105 Step Time 31599000 63198.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50371e+03 2.44192e+04 1.79980e+04 2.12515e+02 3.39813e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60381e+04 -2.56156e+03 -2.59135e+05 6.50062e+02 -1.44477e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55001e+04 -8.89765e+04 1.11408e+06 2.97068e+02 4.80308e+01 Constr. rmsd 3.03975e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31599999 vol min/aver 0.324! load imb.: force 9.3% pme mesh/force 1.110 Step Time 31600000 63200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33857e+03 2.40128e+04 1.78000e+04 1.77822e+02 3.47948e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58592e+04 -2.47284e+03 -2.58473e+05 6.29282e+02 -1.44648e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52927e+04 -8.93557e+04 1.11399e+06 2.95959e+02 9.86159e+01 Constr. rmsd 3.06917e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31600999 vol min/aver 0.327! load imb.: force 11.0% pme mesh/force 1.092 Step Time 31601000 63202.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39403e+03 2.43698e+04 1.78676e+04 1.81135e+02 3.42327e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57831e+04 -2.70663e+03 -2.58021e+05 6.21967e+02 -1.44086e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54257e+04 -8.86607e+04 1.11415e+06 2.96670e+02 -1.25937e+02 Constr. rmsd 3.13081e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31601999 vol min/aver 0.321! load imb.: force 10.5% pme mesh/force 1.132 Step Time 31602000 63204.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51186e+03 2.43026e+04 1.79567e+04 2.13733e+02 3.43734e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60171e+04 -1.45983e+03 -2.59858e+05 6.17656e+02 -1.44261e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57483e+04 -8.85130e+04 1.11418e+06 2.98397e+02 4.70964e+02 Constr. rmsd 2.90293e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31602999 vol min/aver 0.357! load imb.: force 11.3% pme mesh/force 1.105 Step Time 31603000 63206.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64525e+03 2.46340e+04 1.78476e+04 1.95120e+02 3.44360e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57111e+04 -2.19153e+03 -2.58364e+05 6.05008e+02 -1.43474e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56155e+04 -8.78589e+04 1.11415e+06 2.97686e+02 4.17202e+02 Constr. rmsd 2.92026e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31603999 vol min/aver 0.352! load imb.: force 8.5% pme mesh/force 1.126 Step Time 31604000 63208.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60081e+03 2.41886e+04 1.79429e+04 1.68489e+02 3.45026e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58557e+04 -2.57152e+03 -2.58212e+05 5.91094e+02 -1.43986e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54836e+04 -8.85024e+04 1.11426e+06 2.96980e+02 -2.40679e+02 Constr. rmsd 3.01446e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31604999 vol min/aver 0.350! load imb.: force 9.6% pme mesh/force 1.124 Step Time 31605000 63210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42893e+03 2.41858e+04 1.78632e+04 1.66292e+02 3.47030e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58590e+04 -2.43512e+03 -2.59334e+05 6.31682e+02 -1.45164e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50149e+04 -9.01490e+04 1.11430e+06 2.94471e+02 -1.95788e+02 Constr. rmsd 2.97219e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31605999 vol min/aver 0.350! load imb.: force 10.9% pme mesh/force 1.077 Step Time 31606000 63212.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49554e+03 2.40210e+04 1.79983e+04 1.63112e+02 3.34336e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56665e+04 -2.04747e+03 -2.59290e+05 6.36130e+02 -1.45013e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48884e+04 -9.01251e+04 1.11424e+06 2.93794e+02 -9.24978e+00 Constr. rmsd 3.07223e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31606999 vol min/aver 0.352! load imb.: force 10.8% pme mesh/force 1.119 Step Time 31607000 63214.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53709e+03 2.42075e+04 1.78322e+04 2.20817e+02 3.21011e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59714e+04 -1.78601e+03 -2.59488e+05 6.50803e+02 -1.44644e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53241e+04 -8.93196e+04 1.11429e+06 2.96126e+02 -5.07173e+02 Constr. rmsd 2.96539e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31607999 vol min/aver 0.340! load imb.: force 12.9% pme mesh/force 1.089 Step Time 31608000 63216.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28159e+03 2.42560e+04 1.79286e+04 1.89123e+02 3.42255e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57072e+04 -1.96245e+03 -2.59272e+05 6.34585e+02 -1.44815e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51811e+04 -8.96339e+04 1.11429e+06 2.95361e+02 3.07390e+02 Constr. rmsd 2.85731e-06 DD step 31608999 vol min/aver 0.351 load imb.: force 11.5% pme mesh/force 1.106 Step Time 31609000 63218.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59727e+03 2.43959e+04 1.79245e+04 2.05536e+02 3.47818e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59286e+04 -2.82956e+03 -2.58490e+05 6.28448e+02 -1.44161e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49749e+04 -8.91858e+04 1.11431e+06 2.94257e+02 -4.35091e+02 Constr. rmsd 3.06382e-06 DD step 31609999 vol min/aver 0.360 load imb.: force 11.1% pme mesh/force 1.108 Step Time 31610000 63220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28303e+03 2.41734e+04 1.78532e+04 1.81389e+02 3.51367e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59207e+04 -1.97324e+03 -2.59614e+05 5.84622e+02 -1.45077e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52407e+04 -8.98367e+04 1.11429e+06 2.95680e+02 1.64229e+02 Constr. rmsd 2.99595e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31610999 vol min/aver 0.325! load imb.: force 9.7% pme mesh/force 1.130 Step Time 31611000 63222.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39058e+03 2.40154e+04 1.80805e+04 1.87167e+02 3.32675e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57776e+04 -2.27386e+03 -2.59444e+05 6.46635e+02 -1.45293e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50119e+04 -9.02813e+04 1.11437e+06 2.94455e+02 -1.22370e+02 Constr. rmsd 3.04553e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31611999 vol min/aver 0.341! load imb.: force 8.6% pme mesh/force 1.108 Step Time 31612000 63224.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45085e+03 2.42551e+04 1.79598e+04 1.58123e+02 3.42202e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59792e+04 -1.78749e+03 -2.59543e+05 6.72403e+02 -1.44433e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53692e+04 -8.90642e+04 1.11451e+06 2.96368e+02 1.42061e+02 Constr. rmsd 3.07762e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31612999 vol min/aver 0.350! load imb.: force 11.3% pme mesh/force 1.057 Step Time 31613000 63226.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35798e+03 2.45564e+04 1.80428e+04 1.69268e+02 3.44436e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56485e+04 -2.03752e+03 -2.59053e+05 6.60623e+02 -1.44211e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49986e+04 -8.92122e+04 1.11449e+06 2.94384e+02 2.25619e+02 Constr. rmsd 3.04123e-06 DD step 31613999 vol min/aver 0.354 load imb.: force 9.8% pme mesh/force 1.118 Step Time 31614000 63228.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44997e+03 2.44339e+04 1.79907e+04 1.73984e+02 3.40961e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58927e+04 -2.58582e+03 -2.58393e+05 6.27623e+02 -1.44000e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47274e+04 -8.92731e+04 1.11458e+06 2.92932e+02 1.25948e+02 Constr. rmsd 2.98321e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31614999 vol min/aver 0.363! load imb.: force 8.0% pme mesh/force 1.083 Step Time 31615000 63230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62706e+03 2.40458e+04 1.80276e+04 1.98635e+02 3.43509e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57552e+04 -2.88746e+03 -2.58358e+05 6.22900e+02 -1.44533e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50207e+04 -8.95128e+04 1.11469e+06 2.94502e+02 -3.69566e+02 Constr. rmsd 3.01667e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31615999 vol min/aver 0.352! load imb.: force 9.9% pme mesh/force 1.096 Step Time 31616000 63232.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47991e+03 2.44390e+04 1.80213e+04 1.86855e+02 3.43377e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56827e+04 -2.66531e+03 -2.59051e+05 6.10111e+02 -1.44863e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52434e+04 -8.96193e+04 1.11471e+06 2.95694e+02 2.53097e+01 Constr. rmsd 3.12610e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31616999 vol min/aver 0.359! load imb.: force 20.8% pme mesh/force 1.020 Step Time 31617000 63234.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62262e+03 2.39397e+04 1.79499e+04 1.97578e+02 3.41341e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57245e+04 -2.16915e+03 -2.59282e+05 6.79963e+02 -1.44923e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53457e+04 -8.95776e+04 1.11463e+06 2.96242e+02 3.18015e+02 Constr. rmsd 3.00701e-06 DD step 31617999 vol min/aver 0.351 load imb.: force 12.0% pme mesh/force 1.120 Step Time 31618000 63236.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37291e+03 2.42454e+04 1.78714e+04 1.85527e+02 3.40793e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57469e+04 -2.32116e+03 -2.58893e+05 6.34008e+02 -1.44750e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53030e+04 -8.94474e+04 1.11460e+06 2.96013e+02 -4.88075e+02 Constr. rmsd 2.94640e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31618999 vol min/aver 0.352! load imb.: force 9.7% pme mesh/force 1.117 Step Time 31619000 63238.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42423e+03 2.44946e+04 1.80626e+04 1.81280e+02 3.51581e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58395e+04 -2.40351e+03 -2.58704e+05 6.60944e+02 -1.43929e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53727e+04 -8.85561e+04 1.11476e+06 2.96386e+02 2.20010e+02 Constr. rmsd 3.05889e-06 DD step 31619999 vol min/aver 0.347 load imb.: force 10.3% pme mesh/force 1.123 Step Time 31620000 63240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45439e+03 2.45934e+04 1.79746e+04 1.88564e+02 3.39150e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57274e+04 -2.56103e+03 -2.58179e+05 6.37197e+02 -1.43773e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56818e+04 -8.80912e+04 1.11476e+06 2.98041e+02 4.86635e+01 Constr. rmsd 2.93828e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31620999 vol min/aver 0.346! load imb.: force 9.1% pme mesh/force 1.107 Step Time 31621000 63242.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43931e+03 2.43234e+04 1.79318e+04 2.00768e+02 3.45668e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55286e+04 -2.02194e+03 -2.59218e+05 6.23045e+02 -1.44737e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55883e+04 -8.91485e+04 1.11478e+06 2.97540e+02 2.94410e+02 Constr. rmsd 2.95026e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31621999 vol min/aver 0.352! load imb.: force 9.9% pme mesh/force 1.075 Step Time 31622000 63244.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52609e+03 2.42322e+04 1.80381e+04 1.73446e+02 3.41165e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56838e+04 -2.32971e+03 -2.58500e+05 6.26496e+02 -1.44138e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57667e+04 -8.83713e+04 1.11490e+06 2.98496e+02 -3.34040e+02 Constr. rmsd 2.93151e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31622999 vol min/aver 0.346! load imb.: force 10.9% pme mesh/force 1.104 Step Time 31623000 63246.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53572e+03 2.39416e+04 1.79329e+04 1.71820e+02 3.43660e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59660e+04 -1.96544e+03 -2.59049e+05 6.37910e+02 -1.44392e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49533e+04 -8.94384e+04 1.11483e+06 2.94142e+02 -2.51194e+00 Constr. rmsd 3.09453e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31623999 vol min/aver 0.349! load imb.: force 9.5% pme mesh/force 1.083 Step Time 31624000 63248.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46487e+03 2.43163e+04 1.81169e+04 1.65150e+02 3.49201e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57620e+04 -2.65074e+03 -2.58182e+05 5.87193e+02 -1.43928e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59006e+04 -8.80275e+04 1.11497e+06 2.99212e+02 1.37726e+02 Constr. rmsd 3.11349e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31624999 vol min/aver 0.336! load imb.: force 9.6% pme mesh/force 1.081 Step Time 31625000 63250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63031e+03 2.44174e+04 1.80282e+04 1.76390e+02 3.39713e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54560e+04 -2.45948e+03 -2.57438e+05 6.51580e+02 -1.43141e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62429e+04 -8.68980e+04 1.11493e+06 3.01044e+02 -3.28344e+02 Constr. rmsd 3.04811e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31625999 vol min/aver 0.329! load imb.: force 9.8% pme mesh/force 1.103 Step Time 31626000 63252.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57403e+03 2.48206e+04 1.80659e+04 2.17330e+02 3.38429e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54797e+04 -2.29767e+03 -2.57995e+05 6.59403e+02 -1.43091e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50156e+04 -8.80754e+04 1.11493e+06 2.94475e+02 -3.31549e+02 Constr. rmsd 2.95083e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31626999 vol min/aver 0.345! load imb.: force 13.4% pme mesh/force 1.045 Step Time 31627000 63254.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40823e+03 2.43052e+04 1.80445e+04 1.97669e+02 3.46227e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55009e+04 -1.65219e+03 -2.58584e+05 6.50037e+02 -1.43667e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54870e+04 -8.81803e+04 1.11496e+06 2.96998e+02 2.94583e+02 Constr. rmsd 3.07130e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31627999 vol min/aver 0.350! load imb.: force 10.0% pme mesh/force 1.092 Step Time 31628000 63256.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54024e+03 2.41163e+04 1.79260e+04 1.61671e+02 3.35527e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57147e+04 -2.24304e+03 -2.58587e+05 6.33117e+02 -1.44382e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56169e+04 -8.87655e+04 1.11502e+06 2.97693e+02 2.10635e+02 Constr. rmsd 2.96735e-06 DD step 31628999 vol min/aver 0.344 load imb.: force 11.8% pme mesh/force 1.050 Step Time 31629000 63258.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49235e+03 2.41762e+04 1.79626e+04 1.78105e+02 3.38443e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55595e+04 -2.07656e+03 -2.58804e+05 6.30132e+02 -1.44497e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53755e+04 -8.91216e+04 1.11523e+06 2.96401e+02 -2.25387e+01 Constr. rmsd 3.02980e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31629999 vol min/aver 0.349! load imb.: force 7.9% pme mesh/force 1.122 Step Time 31630000 63260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56924e+03 2.48756e+04 1.78292e+04 1.66592e+02 3.35785e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55544e+04 -1.78243e+03 -2.58888e+05 6.17142e+02 -1.43701e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47360e+04 -8.89648e+04 1.11527e+06 2.92979e+02 4.59723e+02 Constr. rmsd 2.95126e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31630999 vol min/aver 0.345! load imb.: force 10.3% pme mesh/force 1.081 Step Time 31631000 63262.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50244e+03 2.45327e+04 1.79292e+04 1.59942e+02 3.45343e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56818e+04 -2.90887e+03 -2.57793e+05 6.16538e+02 -1.43826e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48224e+04 -8.90035e+04 1.11534e+06 2.93441e+02 -1.44980e+02 Constr. rmsd 2.92658e-06 DD step 31631999 vol min/aver 0.353 load imb.: force 11.5% pme mesh/force 1.105 Step Time 31632000 63264.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30340e+03 2.38592e+04 1.77170e+04 1.74680e+02 3.56562e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58375e+04 -1.75831e+03 -2.59383e+05 6.13145e+02 -1.45071e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46576e+04 -9.04136e+04 1.11535e+06 2.92559e+02 5.33500e+02 Constr. rmsd 2.92319e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31632999 vol min/aver 0.341! load imb.: force 11.6% pme mesh/force 1.089 Step Time 31633000 63266.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61699e+03 2.41900e+04 1.79195e+04 2.23235e+02 3.49363e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59878e+04 -2.55238e+03 -2.58445e+05 6.25177e+02 -1.43941e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57616e+04 -8.81792e+04 1.11546e+06 2.98468e+02 2.79336e+02 Constr. rmsd 3.07634e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31633999 vol min/aver 0.345! load imb.: force 10.7% pme mesh/force 1.106 Step Time 31634000 63268.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48618e+03 2.43015e+04 1.78789e+04 1.90465e+02 3.47274e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58469e+04 -1.99285e+03 -2.59370e+05 6.01599e+02 -1.44584e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53026e+04 -8.92818e+04 1.11552e+06 2.96011e+02 -2.45842e+01 Constr. rmsd 2.97904e-06 DD step 31634999 vol min/aver 0.331 load imb.: force 9.7% pme mesh/force 1.104 Step Time 31635000 63270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62209e+03 2.39988e+04 1.78975e+04 1.91891e+02 3.48158e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61319e+04 -2.42068e+03 -2.59153e+05 6.32919e+02 -1.44617e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55640e+04 -8.90526e+04 1.11531e+06 2.97410e+02 -2.98207e+02 Constr. rmsd 3.05199e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31635999 vol min/aver 0.333! load imb.: force 10.1% pme mesh/force 1.118 Step Time 31636000 63272.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43532e+03 2.41156e+04 1.79403e+04 1.96330e+02 3.36442e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56805e+04 -2.37903e+03 -2.58086e+05 6.42013e+02 -1.44091e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53503e+04 -8.87405e+04 1.11523e+06 2.96267e+02 -7.29984e+01 Constr. rmsd 2.96243e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31636999 vol min/aver 0.337! load imb.: force 11.8% pme mesh/force 1.076 Step Time 31637000 63274.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50965e+03 2.44476e+04 1.79007e+04 1.93156e+02 3.33153e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56910e+04 -2.02686e+03 -2.59103e+05 6.61431e+02 -1.44394e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46402e+04 -8.97541e+04 1.11543e+06 2.92466e+02 -3.19652e+02 Constr. rmsd 3.07101e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31637999 vol min/aver 0.333! load imb.: force 11.5% pme mesh/force 1.102 Step Time 31638000 63276.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51650e+03 2.45154e+04 1.79412e+04 2.15690e+02 3.45076e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59573e+04 -2.56195e+03 -2.58865e+05 6.31382e+02 -1.44199e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53783e+04 -8.88206e+04 1.11551e+06 2.96417e+02 2.62322e+02 Constr. rmsd 3.00965e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31638999 vol min/aver 0.352! load imb.: force 10.8% pme mesh/force 1.094 Step Time 31639000 63278.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61800e+03 2.40251e+04 1.78635e+04 1.76366e+02 3.49809e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59731e+04 -1.63138e+03 -2.59731e+05 5.89636e+02 -1.44619e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54895e+04 -8.91290e+04 1.11562e+06 2.97012e+02 2.76137e+02 Constr. rmsd 3.08722e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31639999 vol min/aver 0.326! load imb.: force 10.2% pme mesh/force 1.063 Step Time 31640000 63280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28270e+03 2.43585e+04 1.79856e+04 1.84015e+02 3.44467e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60324e+04 -2.01650e+03 -2.60236e+05 5.90474e+02 -1.45374e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48127e+04 -9.05610e+04 1.11580e+06 2.93389e+02 5.83214e+02 Constr. rmsd 2.90282e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31640999 vol min/aver 0.329! load imb.: force 10.8% pme mesh/force 1.096 Step Time 31641000 63282.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53382e+03 2.40508e+04 1.76933e+04 1.91005e+02 3.35530e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58992e+04 -2.33461e+03 -2.59661e+05 6.37837e+02 -1.45634e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.39888e+04 -9.16452e+04 1.11572e+06 2.88979e+02 -4.67074e+02 Constr. rmsd 2.76752e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31641999 vol min/aver 0.347! load imb.: force 11.2% pme mesh/force 1.072 Step Time 31642000 63284.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60800e+03 2.40407e+04 1.79978e+04 2.05966e+02 3.37952e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61478e+04 -2.54618e+03 -2.58963e+05 6.02609e+02 -1.44527e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.40851e+04 -9.04414e+04 1.11576e+06 2.89495e+02 -9.70698e+01 Constr. rmsd 2.80487e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31642999 vol min/aver 0.347! load imb.: force 12.0% pme mesh/force 1.108 Step Time 31643000 63286.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36766e+03 2.44263e+04 1.80068e+04 1.49946e+02 3.41230e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58514e+04 -2.61421e+03 -2.58639e+05 6.07543e+02 -1.44431e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53766e+04 -8.90542e+04 1.11564e+06 2.96407e+02 -2.40445e+02 Constr. rmsd 3.00695e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31643999 vol min/aver 0.335! load imb.: force 9.4% pme mesh/force 1.059 Step Time 31644000 63288.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46677e+03 2.36627e+04 1.80113e+04 1.95549e+02 3.45791e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62240e+04 -1.88653e+03 -2.59639e+05 6.48980e+02 -1.44858e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48075e+04 -9.00509e+04 1.11571e+06 2.93361e+02 2.11882e+02 Constr. rmsd 2.99119e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31644999 vol min/aver 0.330! load imb.: force 12.9% pme mesh/force 1.074 Step Time 31645000 63290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49537e+03 2.43053e+04 1.79217e+04 1.95095e+02 3.39290e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62394e+04 -2.67306e+03 -2.58716e+05 6.56981e+02 -1.44182e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51760e+04 -8.90061e+04 1.11584e+06 2.95334e+02 -1.22811e+02 Constr. rmsd 2.99630e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31645999 vol min/aver 0.310! load imb.: force 11.7% pme mesh/force 1.105 Step Time 31646000 63292.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40897e+03 2.47441e+04 1.78258e+04 1.58299e+02 3.33883e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61689e+04 -2.67183e+03 -2.58469e+05 6.16135e+02 -1.43880e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56632e+04 -8.82170e+04 1.11574e+06 2.97941e+02 7.22495e+01 Constr. rmsd 3.00907e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31646999 vol min/aver 0.323! load imb.: force 10.2% pme mesh/force 1.098 Step Time 31647000 63294.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42328e+03 2.41470e+04 1.79724e+04 1.93867e+02 3.46994e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63338e+04 -2.38162e+03 -2.59064e+05 6.61157e+02 -1.44244e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50036e+04 -8.92408e+04 1.11580e+06 2.94411e+02 7.36783e+01 Constr. rmsd 3.00019e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31647999 vol min/aver 0.318! load imb.: force 12.6% pme mesh/force 1.040 Step Time 31648000 63296.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49994e+03 2.44349e+04 1.79019e+04 2.06558e+02 3.47563e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60868e+04 -1.90005e+03 -2.59286e+05 6.58354e+02 -1.43922e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50565e+04 -8.88652e+04 1.11596e+06 2.94694e+02 4.58384e+02 Constr. rmsd 2.98302e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31648999 vol min/aver 0.336! load imb.: force 14.5% pme mesh/force 1.112 Step Time 31649000 63298.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55833e+03 2.43141e+04 1.79824e+04 1.83573e+02 3.37243e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60724e+04 -1.99266e+03 -2.59759e+05 6.34034e+02 -1.44634e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48539e+04 -8.97805e+04 1.11595e+06 2.93610e+02 -6.18415e+01 Constr. rmsd 2.97449e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31649999 vol min/aver 0.349! load imb.: force 15.9% pme mesh/force 1.034 Step Time 31650000 63300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35174e+03 2.41487e+04 1.78785e+04 2.10374e+02 3.40637e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61173e+04 -2.54492e+03 -2.59154e+05 6.45375e+02 -1.44941e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47639e+04 -9.01769e+04 1.11597e+06 2.93128e+02 2.14132e+02 Constr. rmsd 3.04085e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31650999 vol min/aver 0.333! load imb.: force 10.3% pme mesh/force 1.084 Step Time 31651000 63302.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45237e+03 2.42661e+04 1.79732e+04 1.94883e+02 3.43968e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57675e+04 -1.79784e+03 -2.59494e+05 6.32844e+02 -1.44566e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42548e+04 -9.03108e+04 1.11594e+06 2.90403e+02 1.03237e+02 Constr. rmsd 3.01069e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31651999 vol min/aver 0.341! load imb.: force 9.4% pme mesh/force 1.066 Step Time 31652000 63304.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52753e+03 2.42533e+04 1.80546e+04 2.05195e+02 3.40870e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58847e+04 -2.89469e+03 -2.58381e+05 6.15031e+02 -1.44326e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49843e+04 -8.93419e+04 1.11599e+06 2.94307e+02 -3.26081e+02 Constr. rmsd 2.88099e-06 DD step 31652999 vol min/aver 0.342 load imb.: force 10.2% pme mesh/force 1.091 Step Time 31653000 63306.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43839e+03 2.45133e+04 1.77366e+04 1.55913e+02 3.35508e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58862e+04 -2.35886e+03 -2.58957e+05 6.37325e+02 -1.44593e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52741e+04 -8.93193e+04 1.11612e+06 2.95858e+02 -1.42956e+02 Constr. rmsd 3.11203e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31653999 vol min/aver 0.346! load imb.: force 10.6% pme mesh/force 1.097 Step Time 31654000 63308.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54735e+03 2.46001e+04 1.77006e+04 1.83442e+02 3.41814e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60192e+04 -1.77924e+03 -2.59408e+05 6.63838e+02 -1.44055e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44894e+04 -8.95654e+04 1.11610e+06 2.91659e+02 2.61822e+02 Constr. rmsd 2.97808e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31654999 vol min/aver 0.361! load imb.: force 9.7% pme mesh/force 1.116 Step Time 31655000 63310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55237e+03 2.41334e+04 1.78119e+04 1.65109e+02 3.35139e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58810e+04 -1.84047e+03 -2.59693e+05 6.42338e+02 -1.44996e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48240e+04 -9.01723e+04 1.11616e+06 2.93450e+02 3.38152e+02 Constr. rmsd 2.86072e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31655999 vol min/aver 0.340! load imb.: force 8.8% pme mesh/force 1.104 Step Time 31656000 63312.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42899e+03 2.42939e+04 1.76886e+04 1.96589e+02 3.47974e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58989e+04 -2.37756e+03 -2.58983e+05 6.35932e+02 -1.44738e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49578e+04 -8.97803e+04 1.11629e+06 2.94166e+02 1.32140e+02 Constr. rmsd 2.85721e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31656999 vol min/aver 0.333! load imb.: force 11.5% pme mesh/force 1.075 Step Time 31657000 63314.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54343e+03 2.42403e+04 1.78803e+04 1.97044e+02 3.46821e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59549e+04 -2.33951e+03 -2.58911e+05 6.54719e+02 -1.44312e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57409e+04 -8.85709e+04 1.11641e+06 2.98357e+02 1.20452e+02 Constr. rmsd 2.94179e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31657999 vol min/aver 0.365! load imb.: force 12.6% pme mesh/force 1.079 Step Time 31658000 63316.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42202e+03 2.45980e+04 1.78917e+04 2.09484e+02 3.39570e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59645e+04 -2.31049e+03 -2.58990e+05 6.42926e+02 -1.44176e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53232e+04 -8.88532e+04 1.11656e+06 2.96121e+02 1.66887e+02 Constr. rmsd 3.09603e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31658999 vol min/aver 0.358! load imb.: force 9.5% pme mesh/force 1.071 Step Time 31659000 63318.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60759e+03 2.42990e+04 1.81834e+04 1.84941e+02 3.43428e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58411e+04 -2.85623e+03 -2.58160e+05 6.15871e+02 -1.43850e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54491e+04 -8.84013e+04 1.11655e+06 2.96795e+02 -8.29088e+01 Constr. rmsd 3.01910e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31659999 vol min/aver 0.352! load imb.: force 10.4% pme mesh/force 1.086 Step Time 31660000 63320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26418e+03 2.44202e+04 1.78962e+04 1.87559e+02 3.40519e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58321e+04 -3.02036e+03 -2.57888e+05 6.67718e+02 -1.44236e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51252e+04 -8.91104e+04 1.11647e+06 2.95062e+02 -9.37065e+01 Constr. rmsd 2.90275e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31660999 vol min/aver 0.353! load imb.: force 10.8% pme mesh/force 1.102 Step Time 31661000 63322.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54813e+03 2.45858e+04 1.80464e+04 1.73362e+02 3.46265e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58937e+04 -3.11735e+03 -2.57259e+05 6.02361e+02 -1.43064e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50096e+04 -8.80546e+04 1.11644e+06 2.94443e+02 1.84778e+02 Constr. rmsd 3.04879e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31661999 vol min/aver 0.355! load imb.: force 11.4% pme mesh/force 1.092 Step Time 31662000 63324.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44016e+03 2.42117e+04 1.80047e+04 1.74765e+02 3.46574e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56688e+04 -2.41707e+03 -2.58599e+05 6.17537e+02 -1.44433e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55001e+04 -8.89326e+04 1.11625e+06 2.97069e+02 1.38701e+02 Constr. rmsd 2.91858e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31662999 vol min/aver 0.334! load imb.: force 10.4% pme mesh/force 1.079 Step Time 31663000 63326.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70948e+03 2.41418e+04 1.79424e+04 2.10932e+02 3.42671e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57747e+04 -2.28590e+03 -2.58679e+05 6.09852e+02 -1.44149e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45676e+04 -8.95810e+04 1.11644e+06 2.92077e+02 -8.06646e+00 Constr. rmsd 2.86583e-06 DD step 31663999 vol min/aver 0.346 load imb.: force 10.6% pme mesh/force 1.093 Step Time 31664000 63328.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41855e+03 2.43142e+04 1.80419e+04 1.55042e+02 3.40990e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59213e+04 -2.15477e+03 -2.58200e+05 6.28276e+02 -1.43465e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52367e+04 -8.82287e+04 1.11652e+06 2.95659e+02 -1.40265e+01 Constr. rmsd 3.04712e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31664999 vol min/aver 0.339! load imb.: force 14.5% pme mesh/force 1.029 Step Time 31665000 63330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44943e+03 2.42769e+04 1.78988e+04 1.75963e+02 3.42065e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59448e+04 -2.17890e+03 -2.58804e+05 6.57732e+02 -1.44159e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56555e+04 -8.85032e+04 1.11648e+06 2.97900e+02 -1.12525e+02 Constr. rmsd 3.08402e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31665999 vol min/aver 0.362! load imb.: force 10.4% pme mesh/force 1.095 Step Time 31666000 63332.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47133e+03 2.42201e+04 1.78893e+04 1.59323e+02 3.40391e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59014e+04 -2.61643e+03 -2.58550e+05 6.33942e+02 -1.44487e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53858e+04 -8.91011e+04 1.11658e+06 2.96457e+02 1.47436e+02 Constr. rmsd 3.06666e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31666999 vol min/aver 0.346! load imb.: force 8.6% pme mesh/force 1.116 Step Time 31667000 63334.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41869e+03 2.43996e+04 1.77387e+04 1.54371e+02 3.38165e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57231e+04 -1.48010e+03 -2.59255e+05 6.42479e+02 -1.44277e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50559e+04 -8.92206e+04 1.11658e+06 2.94691e+02 5.02696e+02 Constr. rmsd 2.91580e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31667999 vol min/aver 0.337! load imb.: force 9.5% pme mesh/force 1.072 Step Time 31668000 63336.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42258e+03 2.35772e+04 1.78415e+04 1.85650e+02 3.29197e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56727e+04 -2.26686e+03 -2.59175e+05 6.68888e+02 -1.45782e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45299e+04 -9.12518e+04 1.11659e+06 2.91876e+02 -5.22973e+02 Constr. rmsd 3.02451e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31668999 vol min/aver 0.334! load imb.: force 10.4% pme mesh/force 1.070 Step Time 31669000 63338.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50462e+03 2.42821e+04 1.77065e+04 1.84688e+02 3.28705e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57358e+04 -1.81441e+03 -2.59670e+05 6.28903e+02 -1.45154e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46228e+04 -9.05316e+04 1.11672e+06 2.92373e+02 -2.13282e+02 Constr. rmsd 3.04572e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31669999 vol min/aver 0.355! load imb.: force 9.5% pme mesh/force 1.093 Step Time 31670000 63340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55552e+03 2.41470e+04 1.79693e+04 2.01767e+02 3.33410e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57026e+04 -2.18575e+03 -2.59254e+05 6.65660e+02 -1.44864e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44300e+04 -9.04342e+04 1.11669e+06 2.91341e+02 -4.33221e+02 Constr. rmsd 2.91508e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31670999 vol min/aver 0.368! load imb.: force 9.6% pme mesh/force 1.102 Step Time 31671000 63342.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37835e+03 2.38689e+04 1.78289e+04 1.89595e+02 3.35356e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58591e+04 -2.05211e+03 -2.59491e+05 6.56483e+02 -1.45408e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46222e+04 -9.07859e+04 1.11681e+06 2.92370e+02 -1.51283e+02 Constr. rmsd 2.90127e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31671999 vol min/aver 0.355! load imb.: force 11.5% pme mesh/force 1.111 Step Time 31672000 63344.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54807e+03 2.45881e+04 1.81051e+04 1.77527e+02 3.36186e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58213e+04 -2.51972e+03 -2.58389e+05 6.60060e+02 -1.43647e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60476e+04 -8.75990e+04 1.11707e+06 2.99999e+02 -7.72306e+01 Constr. rmsd 3.07662e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31672999 vol min/aver 0.370! load imb.: force 11.4% pme mesh/force 1.121 Step Time 31673000 63346.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61673e+03 2.46368e+04 1.79415e+04 1.90892e+02 3.35576e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59793e+04 -1.83133e+03 -2.60011e+05 6.28135e+02 -1.44493e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55973e+04 -8.88960e+04 1.11718e+06 2.97589e+02 2.82057e+01 Constr. rmsd 2.98250e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31673999 vol min/aver 0.356! load imb.: force 14.8% pme mesh/force 1.098 Step Time 31674000 63348.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53838e+03 2.46102e+04 1.80284e+04 2.08050e+02 3.44019e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60385e+04 -1.81535e+03 -2.59802e+05 6.19609e+02 -1.44134e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56363e+04 -8.84975e+04 1.11705e+06 2.97797e+02 5.35353e+02 Constr. rmsd 2.95174e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31674999 vol min/aver 0.336! load imb.: force 10.1% pme mesh/force 1.084 Step Time 31675000 63350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60067e+03 2.45503e+04 1.78623e+04 1.87015e+02 3.41293e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58365e+04 -2.09962e+03 -2.59118e+05 6.62880e+02 -1.44105e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53050e+04 -8.88000e+04 1.11710e+06 2.96024e+02 1.62439e+02 Constr. rmsd 2.94893e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31675999 vol min/aver 0.355! load imb.: force 10.5% pme mesh/force 1.071 Step Time 31676000 63352.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48609e+03 2.45044e+04 1.80402e+04 1.97168e+02 3.41488e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58567e+04 -2.63335e+03 -2.58264e+05 6.32552e+02 -1.43766e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54719e+04 -8.82937e+04 1.11711e+06 2.96917e+02 2.60977e+02 Constr. rmsd 2.94337e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31676999 vol min/aver 0.345! load imb.: force 14.3% pme mesh/force 1.091 Step Time 31677000 63354.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50699e+03 2.43710e+04 1.78116e+04 1.49442e+02 3.29051e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60310e+04 -2.15528e+03 -2.59465e+05 6.41440e+02 -1.44818e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55634e+04 -8.92547e+04 1.11707e+06 2.97407e+02 1.44332e+02 Constr. rmsd 2.88897e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31677999 vol min/aver 0.359! load imb.: force 10.2% pme mesh/force 1.106 Step Time 31678000 63356.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66016e+03 2.45510e+04 1.79287e+04 2.03529e+02 3.41172e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59841e+04 -2.51101e+03 -2.59069e+05 6.51235e+02 -1.44189e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52336e+04 -8.89558e+04 1.11701e+06 2.95642e+02 -2.28183e+02 Constr. rmsd 2.96777e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31678999 vol min/aver 0.360! load imb.: force 10.0% pme mesh/force 1.099 Step Time 31679000 63358.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50326e+03 2.45646e+04 1.78070e+04 1.66502e+02 3.35761e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55682e+04 -2.56971e+03 -2.58301e+05 6.42373e+02 -1.44261e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60904e+04 -8.81706e+04 1.11705e+06 3.00228e+02 -1.88815e+02 Constr. rmsd 2.97485e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31679999 vol min/aver 0.369! load imb.: force 10.1% pme mesh/force 1.071 Step Time 31680000 63360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49594e+03 2.44372e+04 1.79266e+04 2.07650e+02 3.35456e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56487e+04 -2.12006e+03 -2.59062e+05 5.76327e+02 -1.44536e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56444e+04 -8.88911e+04 1.11710e+06 2.97841e+02 1.25122e+02 Constr. rmsd 2.94307e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31680999 vol min/aver 0.347! load imb.: force 8.5% pme mesh/force 1.065 Step Time 31681000 63362.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40532e+03 2.49011e+04 1.78416e+04 1.94110e+02 3.37823e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58306e+04 -2.85686e+03 -2.58168e+05 6.38499e+02 -1.43835e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52729e+04 -8.85621e+04 1.11736e+06 2.95852e+02 3.71520e+01 Constr. rmsd 3.01444e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31681999 vol min/aver 0.342! load imb.: force 14.2% pme mesh/force 1.069 Step Time 31682000 63364.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51993e+03 2.42274e+04 1.77781e+04 1.91684e+02 3.36856e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56907e+04 -2.97092e+03 -2.58188e+05 6.15749e+02 -1.44767e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50790e+04 -8.96876e+04 1.11730e+06 2.94815e+02 -2.99206e+01 Constr. rmsd 2.94728e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31682999 vol min/aver 0.350! load imb.: force 11.9% pme mesh/force 1.081 Step Time 31683000 63366.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53354e+03 2.42077e+04 1.79447e+04 1.52567e+02 3.46508e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59008e+04 -2.98078e+03 -2.58602e+05 6.11388e+02 -1.44767e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54810e+04 -8.92857e+04 1.11732e+06 2.96966e+02 -3.13060e+02 Constr. rmsd 3.02050e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31683999 vol min/aver 0.345! load imb.: force 9.0% pme mesh/force 1.056 Step Time 31684000 63368.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53158e+03 2.41587e+04 1.80204e+04 1.89585e+02 3.40395e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60053e+04 -2.99257e+03 -2.58338e+05 6.20745e+02 -1.44401e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53358e+04 -8.90649e+04 1.11728e+06 2.96189e+02 -5.27726e+02 Constr. rmsd 2.90631e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31684999 vol min/aver 0.346! load imb.: force 9.2% pme mesh/force 1.081 Step Time 31685000 63370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48851e+03 2.40177e+04 1.79364e+04 1.82330e+02 3.40206e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59928e+04 -1.83382e+03 -2.59647e+05 6.17131e+02 -1.44844e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55767e+04 -8.92671e+04 1.11743e+06 2.97479e+02 1.96320e+02 Constr. rmsd 2.99411e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31685999 vol min/aver 0.342! load imb.: force 9.7% pme mesh/force 1.065 Step Time 31686000 63372.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60153e+03 2.41854e+04 1.79878e+04 1.90992e+02 3.35250e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57728e+04 -9.50337e+02 -2.60183e+05 6.02798e+02 -1.44439e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59138e+04 -8.85253e+04 1.11747e+06 2.99283e+02 2.56850e+02 Constr. rmsd 3.06311e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31686999 vol min/aver 0.355! load imb.: force 12.2% pme mesh/force 1.096 Step Time 31687000 63374.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43276e+03 2.45755e+04 1.79720e+04 1.57126e+02 3.45838e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60876e+04 -2.67768e+03 -2.58897e+05 6.56875e+02 -1.44235e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55154e+04 -8.87192e+04 1.11752e+06 2.97150e+02 7.02210e+01 Constr. rmsd 3.01239e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31687999 vol min/aver 0.360! load imb.: force 9.0% pme mesh/force 1.092 Step Time 31688000 63376.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47926e+03 2.46560e+04 1.79402e+04 1.87341e+02 3.44176e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58480e+04 -2.26495e+03 -2.59006e+05 5.96335e+02 -1.44122e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58258e+04 -8.82961e+04 1.11756e+06 2.98812e+02 2.03611e+02 Constr. rmsd 3.03631e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31688999 vol min/aver 0.356! load imb.: force 10.0% pme mesh/force 1.104 Step Time 31689000 63378.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65941e+03 2.40391e+04 1.77884e+04 1.82516e+02 3.42741e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58109e+04 -2.18322e+03 -2.59537e+05 6.52542e+02 -1.45160e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57478e+04 -8.94124e+04 1.11760e+06 2.98394e+02 2.76758e+02 Constr. rmsd 3.13206e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31689999 vol min/aver 0.361! load imb.: force 12.1% pme mesh/force 1.058 Step Time 31690000 63380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44307e+03 2.43680e+04 1.79409e+04 1.88960e+02 3.46529e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57254e+04 -2.26294e+03 -2.58964e+05 6.14184e+02 -1.44481e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46930e+04 -8.97880e+04 1.11760e+06 2.92748e+02 4.20912e+01 Constr. rmsd 2.93307e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31690999 vol min/aver 0.361! load imb.: force 10.5% pme mesh/force 1.113 Step Time 31691000 63382.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48423e+03 2.41794e+04 1.79029e+04 1.57539e+02 3.38979e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59483e+04 -2.21351e+03 -2.58947e+05 6.35832e+02 -1.44463e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57479e+04 -8.87147e+04 1.11760e+06 2.98395e+02 -9.87858e+01 Constr. rmsd 3.12648e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31691999 vol min/aver 0.369! load imb.: force 9.8% pme mesh/force 1.099 Step Time 31692000 63384.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53145e+03 2.47367e+04 1.81363e+04 1.66568e+02 3.34490e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58738e+04 -2.30143e+03 -2.58287e+05 6.48231e+02 -1.43151e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59297e+04 -8.72211e+04 1.11779e+06 2.99368e+02 -4.03874e+02 Constr. rmsd 3.01609e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31692999 vol min/aver 0.363! load imb.: force 9.3% pme mesh/force 1.085 Step Time 31693000 63386.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51122e+03 2.45475e+04 1.78228e+04 1.82379e+02 3.42672e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59283e+04 -2.61057e+03 -2.58769e+05 6.55935e+02 -1.44305e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56759e+04 -8.86289e+04 1.11778e+06 2.98009e+02 1.13231e+02 Constr. rmsd 2.83932e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31693999 vol min/aver 0.361! load imb.: force 9.6% pme mesh/force 1.092 Step Time 31694000 63388.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51892e+03 2.45353e+04 1.79686e+04 1.99664e+02 3.37789e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58905e+04 -2.50001e+03 -2.58126e+05 6.47749e+02 -1.43487e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55559e+04 -8.79315e+04 1.11779e+06 2.97367e+02 -1.72402e+02 Constr. rmsd 3.11257e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31694999 vol min/aver 0.349! load imb.: force 10.3% pme mesh/force 1.082 Step Time 31695000 63390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51836e+03 2.43990e+04 1.79454e+04 1.55451e+02 3.40671e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60342e+04 -3.18714e+03 -2.57492e+05 6.85723e+02 -1.43534e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53094e+04 -8.82250e+04 1.11768e+06 2.96048e+02 -2.79390e+02 Constr. rmsd 2.89942e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31695999 vol min/aver 0.341! load imb.: force 9.5% pme mesh/force 1.093 Step Time 31696000 63392.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60804e+03 2.46718e+04 1.79646e+04 2.06514e+02 3.42139e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59054e+04 -2.38468e+03 -2.58681e+05 6.39679e+02 -1.43648e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58035e+04 -8.78447e+04 1.11776e+06 2.98692e+02 1.66944e+02 Constr. rmsd 2.95559e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31696999 vol min/aver 0.355! load imb.: force 9.7% pme mesh/force 1.108 Step Time 31697000 63394.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36376e+03 2.43135e+04 1.79868e+04 1.55066e+02 3.33989e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58882e+04 -2.46799e+03 -2.58265e+05 6.25468e+02 -1.44061e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59244e+04 -8.81364e+04 1.11781e+06 2.99339e+02 6.36151e+01 Constr. rmsd 3.08033e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31697999 vol min/aver 0.340! load imb.: force 10.7% pme mesh/force 1.070 Step Time 31698000 63396.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55098e+03 2.44246e+04 1.81132e+04 2.14547e+02 3.43926e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59504e+04 -2.73652e+03 -2.58417e+05 6.01843e+02 -1.43858e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45822e+04 -8.92763e+04 1.11795e+06 2.92155e+02 -2.65212e+01 Constr. rmsd 2.86930e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31698999 vol min/aver 0.346! load imb.: force 11.7% pme mesh/force 1.061 Step Time 31699000 63398.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47981e+03 2.42501e+04 1.79561e+04 2.08425e+02 3.50048e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60782e+04 -2.62806e+03 -2.58738e+05 6.07187e+02 -1.44285e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53272e+04 -8.89581e+04 1.11806e+06 2.96143e+02 3.53096e+02 Constr. rmsd 3.02808e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31699999 vol min/aver 0.361! load imb.: force 10.0% pme mesh/force 1.103 Step Time 31700000 63400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30711e+03 2.41627e+04 1.80293e+04 2.18189e+02 3.38333e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58788e+04 -2.21791e+03 -2.59351e+05 6.02912e+02 -1.44987e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51308e+04 -8.98560e+04 1.11808e+06 2.95092e+02 3.28509e+01 Constr. rmsd 3.11512e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31700999 vol min/aver 0.344! load imb.: force 8.6% pme mesh/force 1.087 Step Time 31701000 63402.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38512e+03 2.41925e+04 1.80024e+04 1.71085e+02 3.41323e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59046e+04 -2.02833e+03 -2.59434e+05 6.43273e+02 -1.44751e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51535e+04 -8.95972e+04 1.11806e+06 2.95213e+02 -2.07005e+02 Constr. rmsd 3.07914e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31701999 vol min/aver 0.319! load imb.: force 10.3% pme mesh/force 1.109 Step Time 31702000 63404.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47173e+03 2.43533e+04 1.78647e+04 2.30794e+02 3.42761e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60147e+04 -1.72436e+03 -2.59803e+05 6.70065e+02 -1.44494e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57948e+04 -8.86994e+04 1.11803e+06 2.98646e+02 4.01932e+02 Constr. rmsd 3.06438e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31702999 vol min/aver 0.332! load imb.: force 10.7% pme mesh/force 1.109 Step Time 31703000 63406.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43121e+03 2.39161e+04 1.80325e+04 2.08050e+02 3.53214e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59067e+04 -2.06298e+03 -2.60096e+05 6.52657e+02 -1.45480e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45862e+04 -9.08936e+04 1.11810e+06 2.92177e+02 4.01260e+02 Constr. rmsd 3.06508e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31703999 vol min/aver 0.324! load imb.: force 10.3% pme mesh/force 1.109 Step Time 31704000 63408.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41586e+03 2.45498e+04 1.79100e+04 1.75799e+02 3.45807e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57500e+04 -2.33276e+03 -2.58961e+05 6.33645e+02 -1.44401e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55163e+04 -8.88847e+04 1.11812e+06 2.97155e+02 5.85927e+02 Constr. rmsd 3.06867e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31704999 vol min/aver 0.337! load imb.: force 11.1% pme mesh/force 1.126 Step Time 31705000 63410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52410e+03 2.40069e+04 1.81598e+04 1.90772e+02 3.31118e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56874e+04 -2.07821e+03 -2.58959e+05 6.36220e+02 -1.44521e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49027e+04 -8.96184e+04 1.11811e+06 2.93871e+02 -3.36270e+02 Constr. rmsd 3.11079e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31705999 vol min/aver 0.346! load imb.: force 8.6% pme mesh/force 1.135 Step Time 31706000 63412.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51134e+03 2.42853e+04 1.80277e+04 1.59193e+02 3.51338e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58245e+04 -2.51383e+03 -2.58967e+05 6.39431e+02 -1.44520e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49631e+04 -8.95566e+04 1.11818e+06 2.94194e+02 1.81752e+02 Constr. rmsd 2.91770e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31706999 vol min/aver 0.348! load imb.: force 10.4% pme mesh/force 1.075 Step Time 31707000 63414.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.79631e+03 2.48125e+04 1.79869e+04 1.64303e+02 3.39065e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59282e+04 -3.39990e+03 -2.58476e+05 6.00661e+02 -1.44197e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47940e+04 -8.94028e+04 1.11847e+06 2.93289e+02 -8.48328e+02 Constr. rmsd 2.94092e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31707999 vol min/aver 0.335! load imb.: force 8.5% pme mesh/force 1.068 Step Time 31708000 63416.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48485e+03 2.45000e+04 1.81475e+04 2.03407e+02 3.43883e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58496e+04 -2.79726e+03 -2.58695e+05 6.03668e+02 -1.44264e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55785e+04 -8.86858e+04 1.11844e+06 2.97488e+02 2.82039e+01 Constr. rmsd 3.02144e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31708999 vol min/aver 0.363! load imb.: force 11.3% pme mesh/force 1.073 Step Time 31709000 63418.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69442e+03 2.39738e+04 1.79120e+04 2.03580e+02 3.47487e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61111e+04 -2.11045e+03 -2.59707e+05 6.45717e+02 -1.44802e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53830e+04 -8.94186e+04 1.11855e+06 2.96442e+02 4.56226e+02 Constr. rmsd 3.05624e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31709999 vol min/aver 0.355! load imb.: force 8.7% pme mesh/force 1.125 Step Time 31710000 63420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56668e+03 2.45986e+04 1.78721e+04 1.79388e+02 3.52816e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60137e+04 -2.64555e+03 -2.58843e+05 6.10625e+02 -1.44119e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55248e+04 -8.85940e+04 1.11863e+06 2.97201e+02 2.68914e+02 Constr. rmsd 3.09426e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31710999 vol min/aver 0.350! load imb.: force 9.8% pme mesh/force 1.123 Step Time 31711000 63422.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46877e+03 2.42233e+04 1.79905e+04 1.98219e+02 3.40287e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60698e+04 -2.54460e+03 -2.59512e+05 5.63462e+02 -1.45140e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50116e+04 -9.01279e+04 1.11867e+06 2.94454e+02 1.01295e+02 Constr. rmsd 3.08961e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31711999 vol min/aver 0.347! load imb.: force 10.4% pme mesh/force 1.077 Step Time 31712000 63424.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51514e+03 2.43847e+04 1.80435e+04 1.84605e+02 3.36579e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60004e+04 -2.36548e+03 -2.59192e+05 6.56600e+02 -1.44407e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53993e+04 -8.90073e+04 1.11857e+06 2.96529e+02 -1.16969e+02 Constr. rmsd 3.20672e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31712999 vol min/aver 0.359! load imb.: force 9.6% pme mesh/force 1.087 Step Time 31713000 63426.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53857e+03 2.44588e+04 1.79937e+04 1.96122e+02 3.42679e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59486e+04 -2.50846e+03 -2.59161e+05 6.17146e+02 -1.44490e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49518e+04 -8.95384e+04 1.11865e+06 2.94133e+02 -7.83059e+01 Constr. rmsd 2.93202e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31713999 vol min/aver 0.357! load imb.: force 15.7% pme mesh/force 1.107 Step Time 31714000 63428.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39436e+03 2.43342e+04 1.79591e+04 1.68180e+02 3.53128e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60193e+04 -2.43902e+03 -2.59355e+05 5.98021e+02 -1.44790e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55696e+04 -8.92200e+04 1.11873e+06 2.97440e+02 2.27223e+02 Constr. rmsd 2.98170e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31714999 vol min/aver 0.352! load imb.: force 9.7% pme mesh/force 1.108 Step Time 31715000 63430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61769e+03 2.44429e+04 1.80094e+04 1.78514e+02 3.52994e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59014e+04 -2.62451e+03 -2.58312e+05 6.56813e+02 -1.43600e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54171e+04 -8.81826e+04 1.11859e+06 2.96624e+02 -4.92522e+01 Constr. rmsd 2.96204e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31715999 vol min/aver 0.346! load imb.: force 11.5% pme mesh/force 1.095 Step Time 31716000 63432.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55905e+03 2.45112e+04 1.81325e+04 2.05953e+02 3.37028e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59681e+04 -2.34820e+03 -2.59034e+05 6.39879e+02 -1.43995e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57822e+04 -8.82131e+04 1.11879e+06 2.98578e+02 -4.90578e+02 Constr. rmsd 3.09262e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31716999 vol min/aver 0.347! load imb.: force 11.9% pme mesh/force 1.087 Step Time 31717000 63434.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41227e+03 2.43433e+04 1.81410e+04 1.99241e+02 3.57480e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60434e+04 -3.39428e+03 -2.57739e+05 6.56867e+02 -1.43763e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54489e+04 -8.83138e+04 1.11874e+06 2.96794e+02 4.17211e+01 Constr. rmsd 3.05046e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31717999 vol min/aver 0.342! load imb.: force 11.3% pme mesh/force 1.083 Step Time 31718000 63436.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49406e+03 2.42098e+04 1.79303e+04 1.86535e+02 3.55525e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62659e+04 -2.40276e+03 -2.59018e+05 6.77689e+02 -1.44101e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54356e+04 -8.86655e+04 1.11876e+06 2.96723e+02 1.45840e+02 Constr. rmsd 3.06806e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31718999 vol min/aver 0.341! load imb.: force 20.7% pme mesh/force 1.019 Step Time 31719000 63438.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26731e+03 2.44605e+04 1.78190e+04 1.65317e+02 3.39002e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60662e+04 -2.85882e+03 -2.58804e+05 5.97622e+02 -1.44897e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52632e+04 -8.96339e+04 1.11879e+06 2.95800e+02 -2.89345e+02 Constr. rmsd 2.94890e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31719999 vol min/aver 0.361! load imb.: force 10.6% pme mesh/force 1.096 Step Time 31720000 63440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56485e+03 2.40482e+04 1.80226e+04 1.65547e+02 3.49280e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60975e+04 -2.30444e+03 -2.59722e+05 6.26935e+02 -1.45008e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49804e+04 -9.00271e+04 1.11879e+06 2.94287e+02 -4.49507e+02 Constr. rmsd 3.06013e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31720999 vol min/aver 0.333! load imb.: force 9.7% pme mesh/force 1.091 Step Time 31721000 63442.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60274e+03 2.45734e+04 1.79780e+04 1.77906e+02 3.42713e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63133e+04 -1.97918e+03 -2.59085e+05 5.94199e+02 -1.43397e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50125e+04 -8.83848e+04 1.11868e+06 2.94458e+02 -1.70631e+02 Constr. rmsd 2.93762e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31721999 vol min/aver 0.330! load imb.: force 14.3% pme mesh/force 1.097 Step Time 31722000 63444.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53048e+03 2.40287e+04 1.78475e+04 1.58210e+02 3.53072e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61978e+04 -2.06907e+03 -2.59130e+05 6.44181e+02 -1.44262e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46524e+04 -8.96095e+04 1.11874e+06 2.92531e+02 6.23084e+02 Constr. rmsd 2.95213e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31722999 vol min/aver 0.335! load imb.: force 12.0% pme mesh/force 1.098 Step Time 31723000 63446.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50384e+03 2.42804e+04 1.79620e+04 1.71892e+02 3.42082e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62560e+04 -2.08914e+03 -2.59692e+05 6.54408e+02 -1.44531e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50281e+04 -8.95033e+04 1.11890e+06 2.94542e+02 -4.93454e+01 Constr. rmsd 2.98592e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31723999 vol min/aver 0.335! load imb.: force 9.9% pme mesh/force 1.105 Step Time 31724000 63448.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49107e+03 2.44859e+04 1.77737e+04 2.06660e+02 3.34860e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62583e+04 -1.59552e+03 -2.59893e+05 6.62669e+02 -1.44262e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54633e+04 -8.87987e+04 1.11885e+06 2.96871e+02 -5.30751e+00 Constr. rmsd 3.16576e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31724999 vol min/aver 0.333! load imb.: force 9.3% pme mesh/force 1.090 Step Time 31725000 63450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57866e+03 2.47474e+04 1.79967e+04 1.97063e+02 3.46685e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64181e+04 -1.91506e+03 -2.59570e+05 7.00509e+02 -1.43380e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56591e+04 -8.77210e+04 1.11896e+06 2.97919e+02 3.87040e+00 Constr. rmsd 3.06042e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31725999 vol min/aver 0.337! load imb.: force 9.7% pme mesh/force 1.114 Step Time 31726000 63452.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51695e+03 2.43484e+04 1.80682e+04 2.08372e+02 3.48383e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63001e+04 -2.64096e+03 -2.58440e+05 6.39975e+02 -1.43515e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57557e+04 -8.77594e+04 1.11896e+06 2.98437e+02 1.99403e+02 Constr. rmsd 2.95552e-06 DD step 31726999 vol min/aver 0.345 load imb.: force 14.5% pme mesh/force 1.052 Step Time 31727000 63454.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52974e+03 2.44452e+04 1.79923e+04 1.54380e+02 3.43826e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62224e+04 -2.88777e+03 -2.57968e+05 6.29892e+02 -1.43444e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52361e+04 -8.82077e+04 1.11901e+06 2.95655e+02 -3.41539e+01 Constr. rmsd 3.03130e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31727999 vol min/aver 0.350! load imb.: force 9.5% pme mesh/force 1.104 Step Time 31728000 63456.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56988e+03 2.39325e+04 1.79399e+04 1.66670e+02 3.46376e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60929e+04 -2.45544e+03 -2.58744e+05 6.47477e+02 -1.44386e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61764e+04 -8.82095e+04 1.11906e+06 3.00689e+02 7.27386e-01 Constr. rmsd 2.96060e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31728999 vol min/aver 0.352! load imb.: force 10.7% pme mesh/force 1.100 Step Time 31729000 63458.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64926e+03 2.43711e+04 1.80975e+04 2.08719e+02 3.43929e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61240e+04 -2.08338e+03 -2.59433e+05 6.16304e+02 -1.44010e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56388e+04 -8.83713e+04 1.11913e+06 2.97811e+02 -4.69591e+01 Constr. rmsd 2.94796e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31729999 vol min/aver 0.331! load imb.: force 9.1% pme mesh/force 1.078 Step Time 31730000 63460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51430e+03 2.45075e+04 1.79485e+04 1.56907e+02 3.40532e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62522e+04 -2.78258e+03 -2.58816e+05 6.04881e+02 -1.44209e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60951e+04 -8.81141e+04 1.11924e+06 3.00253e+02 1.05089e+02 Constr. rmsd 3.08492e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31730999 vol min/aver 0.342! load imb.: force 10.6% pme mesh/force 1.058 Step Time 31731000 63462.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43557e+03 2.42786e+04 1.78820e+04 1.84577e+02 3.45640e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61850e+04 -1.98954e+03 -2.59052e+05 6.33062e+02 -1.43987e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59668e+04 -8.80199e+04 1.11927e+06 2.99567e+02 3.08922e+02 Constr. rmsd 3.05523e-06 DD step 31731999 vol min/aver 0.327 load imb.: force 11.0% pme mesh/force 1.089 Step Time 31732000 63464.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35499e+03 2.43568e+04 1.79160e+04 1.83203e+02 3.41843e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59403e+04 -2.62291e+03 -2.58770e+05 6.20710e+02 -1.44602e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49723e+04 -8.96298e+04 1.11938e+06 2.94243e+02 3.40912e+02 Constr. rmsd 3.01345e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31732999 vol min/aver 0.344! load imb.: force 11.6% pme mesh/force 1.090 Step Time 31733000 63466.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59613e+03 2.45752e+04 1.79896e+04 1.80481e+02 3.45367e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59592e+04 -2.32690e+03 -2.59112e+05 6.35767e+02 -1.44049e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56791e+04 -8.83697e+04 1.11942e+06 2.98026e+02 2.01536e+02 Constr. rmsd 3.06631e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31733999 vol min/aver 0.349! load imb.: force 11.0% pme mesh/force 1.048 Step Time 31734000 63468.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64585e+03 2.39414e+04 1.80449e+04 2.10598e+02 3.41116e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60051e+04 -2.97707e+03 -2.58383e+05 6.54283e+02 -1.44447e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55606e+04 -8.88865e+04 1.11958e+06 2.97392e+02 -4.84378e+02 Constr. rmsd 2.98306e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31734999 vol min/aver 0.342! load imb.: force 10.5% pme mesh/force 1.092 Step Time 31735000 63470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66215e+03 2.38508e+04 1.79789e+04 1.73185e+02 3.44138e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61205e+04 -2.63643e+03 -2.59080e+05 6.34127e+02 -1.44856e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52339e+04 -8.96218e+04 1.11956e+06 2.95644e+02 -3.83103e+02 Constr. rmsd 2.90061e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31735999 vol min/aver 0.346! load imb.: force 10.4% pme mesh/force 1.063 Step Time 31736000 63472.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40140e+03 2.43544e+04 1.79140e+04 1.97877e+02 3.41884e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60784e+04 -2.10197e+03 -2.59261e+05 5.89241e+02 -1.44408e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53989e+04 -8.90096e+04 1.11948e+06 2.96527e+02 3.24372e+02 Constr. rmsd 2.82947e-06 DD step 31736999 vol min/aver 0.346 load imb.: force 10.0% pme mesh/force 1.089 Step Time 31737000 63474.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56711e+03 2.41412e+04 1.79681e+04 1.76924e+02 3.50638e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62527e+04 -1.98439e+03 -2.60511e+05 6.40060e+02 -1.45243e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56150e+04 -8.96275e+04 1.11965e+06 2.97684e+02 -1.30405e+02 Constr. rmsd 2.94510e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31737999 vol min/aver 0.342! load imb.: force 10.1% pme mesh/force 1.081 Step Time 31738000 63476.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47793e+03 2.41546e+04 1.80375e+04 1.61035e+02 3.44482e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60064e+04 -2.18383e+03 -2.59349e+05 5.92353e+02 -1.44659e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51890e+04 -8.94695e+04 1.11971e+06 2.95403e+02 1.65200e+02 Constr. rmsd 2.98297e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31738999 vol min/aver 0.326! load imb.: force 12.8% pme mesh/force 1.054 Step Time 31739000 63478.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43869e+03 2.41067e+04 1.78719e+04 1.93653e+02 3.37139e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61165e+04 -2.83440e+03 -2.58642e+05 6.73978e+02 -1.44704e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47011e+04 -9.00027e+04 1.11959e+06 2.92792e+02 -3.28450e+02 Constr. rmsd 2.96591e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31739999 vol min/aver 0.342! load imb.: force 11.4% pme mesh/force 1.086 Step Time 31740000 63480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44202e+03 2.40385e+04 1.79827e+04 1.80562e+02 3.49992e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58685e+04 -1.86818e+03 -2.60371e+05 6.13714e+02 -1.45613e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49902e+04 -9.06232e+04 1.11965e+06 2.94339e+02 1.65629e+02 Constr. rmsd 3.01080e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31740999 vol min/aver 0.354! load imb.: force 10.6% pme mesh/force 1.085 Step Time 31741000 63482.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56921e+03 2.39922e+04 1.80261e+04 1.74396e+02 3.44088e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61926e+04 -2.49126e+03 -2.59775e+05 6.62953e+02 -1.45208e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51489e+04 -9.00596e+04 1.11970e+06 2.95188e+02 -1.73610e+02 Constr. rmsd 2.96484e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31741999 vol min/aver 0.356! load imb.: force 9.8% pme mesh/force 1.085 Step Time 31742000 63484.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69463e+03 2.45711e+04 1.77329e+04 1.40056e+02 3.29727e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60622e+04 -2.15206e+03 -2.59616e+05 6.44686e+02 -1.44625e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48181e+04 -8.98074e+04 1.11970e+06 2.93418e+02 -9.67045e+01 Constr. rmsd 2.93174e-06 DD step 31742999 vol min/aver 0.347 load imb.: force 10.1% pme mesh/force 1.103 Step Time 31743000 63486.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39773e+03 2.40022e+04 1.79859e+04 2.23732e+02 3.38756e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58864e+04 -2.49901e+03 -2.59493e+05 6.39565e+02 -1.45469e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49908e+04 -9.04780e+04 1.11973e+06 2.94342e+02 3.89385e+02 Constr. rmsd 2.91576e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31743999 vol min/aver 0.363! load imb.: force 10.3% pme mesh/force 1.061 Step Time 31744000 63488.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31235e+03 2.40597e+04 1.79195e+04 1.66405e+02 3.46902e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59961e+04 -2.63473e+03 -2.59105e+05 6.43108e+02 -1.45174e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56133e+04 -8.95607e+04 1.11968e+06 2.97674e+02 4.99010e+00 Constr. rmsd 3.07674e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31744999 vol min/aver 0.343! load imb.: force 10.2% pme mesh/force 1.076 Step Time 31745000 63490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42206e+03 2.46593e+04 1.80089e+04 1.67479e+02 3.44149e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60742e+04 -2.50806e+03 -2.58971e+05 6.25425e+02 -1.44080e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48942e+04 -8.91859e+04 1.11981e+06 2.93825e+02 5.23328e+02 Constr. rmsd 3.05746e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31745999 vol min/aver 0.353! load imb.: force 12.8% pme mesh/force 1.043 Step Time 31746000 63492.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54246e+03 2.42646e+04 1.78869e+04 1.73526e+02 3.47372e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60355e+04 -2.70265e+03 -2.59174e+05 6.42015e+02 -1.44858e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52275e+04 -8.96301e+04 1.11980e+06 2.95609e+02 -2.50821e+02 Constr. rmsd 3.00625e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31746999 vol min/aver 0.349! load imb.: force 12.4% pme mesh/force 1.081 Step Time 31747000 63494.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54751e+03 2.42509e+04 1.81418e+04 1.86475e+02 3.60853e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60530e+04 -2.16269e+03 -2.59006e+05 5.95506e+02 -1.43785e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50559e+04 -8.87296e+04 1.11978e+06 2.94691e+02 1.94185e+02 Constr. rmsd 2.95721e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31747999 vol min/aver 0.330! load imb.: force 11.1% pme mesh/force 1.092 Step Time 31748000 63496.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44990e+03 2.43792e+04 1.79098e+04 1.80096e+02 3.46751e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61264e+04 -2.05661e+03 -2.59353e+05 5.93125e+02 -1.44303e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51016e+04 -8.92018e+04 1.11991e+06 2.94936e+02 6.59210e+01 Constr. rmsd 2.86608e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31748999 vol min/aver 0.348! load imb.: force 9.9% pme mesh/force 1.106 Step Time 31749000 63498.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56667e+03 2.41498e+04 1.80155e+04 1.77750e+02 3.49403e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58887e+04 -1.91826e+03 -2.59377e+05 6.62572e+02 -1.44340e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55685e+04 -8.87714e+04 1.11986e+06 2.97434e+02 5.43413e+02 Constr. rmsd 3.00017e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31749999 vol min/aver 0.339! load imb.: force 10.8% pme mesh/force 1.057 Step Time 31750000 63500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61721e+03 2.41057e+04 1.80297e+04 2.06230e+02 3.49290e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61850e+04 -2.64654e+03 -2.59031e+05 6.31267e+02 -1.44410e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43244e+04 -9.00854e+04 1.12000e+06 2.90776e+02 -4.46176e+02 Constr. rmsd 2.94965e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31750999 vol min/aver 0.353! load imb.: force 10.9% pme mesh/force 1.047 Step Time 31751000 63502.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36772e+03 2.40605e+04 1.79948e+04 1.73783e+02 3.47592e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59634e+04 -1.93502e+03 -2.58982e+05 6.56581e+02 -1.44225e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57395e+04 -8.84852e+04 1.12001e+06 2.98350e+02 7.00747e+02 Constr. rmsd 3.08388e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31751999 vol min/aver 0.348! load imb.: force 14.6% pme mesh/force 1.063 Step Time 31752000 63504.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63558e+03 2.42081e+04 1.78915e+04 1.80094e+02 3.42851e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60028e+04 -2.42027e+03 -2.58807e+05 6.10757e+02 -1.44270e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50954e+04 -8.91748e+04 1.12022e+06 2.94902e+02 4.29663e+02 Constr. rmsd 2.97409e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31752999 vol min/aver 0.343! load imb.: force 10.5% pme mesh/force 1.104 Step Time 31753000 63506.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64959e+03 2.43664e+04 1.79763e+04 1.91700e+02 3.41922e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59495e+04 -2.58186e+03 -2.58557e+05 6.08853e+02 -1.43977e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51549e+04 -8.88221e+04 1.12021e+06 2.95221e+02 2.70162e+02 Constr. rmsd 3.10855e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31753999 vol min/aver 0.349! load imb.: force 11.3% pme mesh/force 1.067 Step Time 31754000 63508.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43813e+03 2.40798e+04 1.80421e+04 1.74485e+02 3.38136e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59226e+04 -2.21984e+03 -2.59607e+05 6.67348e+02 -1.45121e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54121e+04 -8.97088e+04 1.12024e+06 2.96597e+02 1.91142e+02 Constr. rmsd 2.93642e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31754999 vol min/aver 0.329! load imb.: force 10.6% pme mesh/force 1.050 Step Time 31755000 63510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47895e+03 2.45073e+04 1.79860e+04 2.06409e+02 3.48188e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58672e+04 -3.02619e+03 -2.58128e+05 6.46458e+02 -1.43980e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47279e+04 -8.92517e+04 1.12012e+06 2.92935e+02 -1.24030e+02 Constr. rmsd 2.92205e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31755999 vol min/aver 0.347! load imb.: force 13.2% pme mesh/force 1.061 Step Time 31756000 63512.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52329e+03 2.37931e+04 1.79377e+04 1.60419e+02 3.46185e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59979e+04 -1.95089e+03 -2.59615e+05 6.17827e+02 -1.45074e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51183e+04 -8.99559e+04 1.12003e+06 2.95025e+02 1.06765e+02 Constr. rmsd 2.99047e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31756999 vol min/aver 0.345! load imb.: force 10.8% pme mesh/force 1.079 Step Time 31757000 63514.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38906e+03 2.45290e+04 1.78992e+04 1.30923e+02 3.46227e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58552e+04 -2.71262e+03 -2.58695e+05 6.55595e+02 -1.44486e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56094e+04 -8.88767e+04 1.12018e+06 2.97653e+02 -3.18714e+02 Constr. rmsd 3.12099e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31757999 vol min/aver 0.360! load imb.: force 12.2% pme mesh/force 1.097 Step Time 31758000 63516.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52738e+03 2.42379e+04 1.78018e+04 1.64391e+02 3.45086e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60625e+04 -2.17398e+03 -2.58786e+05 6.36358e+02 -1.44079e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48384e+04 -8.92402e+04 1.12023e+06 2.93527e+02 4.96634e+02 Constr. rmsd 2.96754e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31758999 vol min/aver 0.333! load imb.: force 15.1% pme mesh/force 1.071 Step Time 31759000 63518.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35783e+03 2.42108e+04 1.78879e+04 1.54428e+02 3.48131e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60024e+04 -2.30794e+03 -2.59560e+05 6.08496e+02 -1.45165e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49558e+04 -9.02089e+04 1.12030e+06 2.94155e+02 -4.68361e+02 Constr. rmsd 3.02071e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31759999 vol min/aver 0.346! load imb.: force 11.5% pme mesh/force 1.038 Step Time 31760000 63520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49140e+03 2.44118e+04 1.79592e+04 2.15904e+02 3.41982e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57212e+04 -2.44535e+03 -2.58919e+05 5.94489e+02 -1.44551e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44419e+04 -9.01089e+04 1.12045e+06 2.91404e+02 -2.48462e+02 Constr. rmsd 2.83900e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31760999 vol min/aver 0.323! load imb.: force 11.2% pme mesh/force 1.072 Step Time 31761000 63522.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57523e+03 2.43837e+04 1.80861e+04 1.53114e+02 3.34221e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57848e+04 -3.02601e+03 -2.58589e+05 6.41431e+02 -1.44649e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55834e+04 -8.90653e+04 1.12049e+06 2.97514e+02 -2.70608e+02 Constr. rmsd 2.99952e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31761999 vol min/aver 0.343! load imb.: force 12.0% pme mesh/force 1.065 Step Time 31762000 63524.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49416e+03 2.46965e+04 1.80879e+04 2.08788e+02 3.39238e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56061e+04 -2.52954e+03 -2.58720e+05 6.07891e+02 -1.44156e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47073e+04 -8.94489e+04 1.12056e+06 2.92825e+02 1.20726e+02 Constr. rmsd 3.13361e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31762999 vol min/aver 0.333! load imb.: force 14.8% pme mesh/force 1.079 Step Time 31763000 63526.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50891e+03 2.42974e+04 1.80122e+04 1.78836e+02 3.45408e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59232e+04 -2.15387e+03 -2.59757e+05 6.50128e+02 -1.44886e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54779e+04 -8.94080e+04 1.12079e+06 2.96950e+02 3.04237e+02 Constr. rmsd 2.87770e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31763999 vol min/aver 0.339! load imb.: force 9.5% pme mesh/force 1.071 Step Time 31764000 63528.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45238e+03 2.50169e+04 1.80895e+04 1.85619e+02 3.41729e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56680e+04 -2.78288e+03 -2.58717e+05 6.26630e+02 -1.44043e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55284e+04 -8.85148e+04 1.12074e+06 2.97220e+02 -1.58844e+02 Constr. rmsd 2.92317e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31764999 vol min/aver 0.335! load imb.: force 9.8% pme mesh/force 1.054 Step Time 31765000 63530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45075e+03 2.44978e+04 1.79714e+04 2.39680e+02 3.45893e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59062e+04 -2.77809e+03 -2.59451e+05 6.55224e+02 -1.45050e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51912e+04 -8.98585e+04 1.12083e+06 2.95415e+02 6.19282e+02 Constr. rmsd 2.97745e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31765999 vol min/aver 0.327! load imb.: force 13.1% pme mesh/force 1.100 Step Time 31766000 63532.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51965e+03 2.45235e+04 1.78896e+04 2.53123e+02 3.51395e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57927e+04 -2.32573e+03 -2.58945e+05 6.34849e+02 -1.44144e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46870e+04 -8.94569e+04 1.12071e+06 2.92716e+02 1.76690e+02 Constr. rmsd 2.95236e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31766999 vol min/aver 0.339! load imb.: force 9.6% pme mesh/force 1.118 Step Time 31767000 63534.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37208e+03 2.44691e+04 1.78995e+04 1.95986e+02 3.49788e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56798e+04 -2.39046e+03 -2.59059e+05 6.02389e+02 -1.44733e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57704e+04 -8.89625e+04 1.12061e+06 2.98515e+02 -6.32278e+01 Constr. rmsd 3.03945e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31767999 vol min/aver 0.364! load imb.: force 14.2% pme mesh/force 1.110 Step Time 31768000 63536.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51673e+03 2.41507e+04 1.81161e+04 1.43286e+02 3.26365e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55129e+04 -2.49992e+03 -2.58860e+05 6.64587e+02 -1.44992e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50470e+04 -8.99450e+04 1.12065e+06 2.94643e+02 -4.55754e+02 Constr. rmsd 3.12232e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31768999 vol min/aver 0.337! load imb.: force 10.5% pme mesh/force 1.078 Step Time 31769000 63538.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63460e+03 2.41921e+04 1.80808e+04 2.50588e+02 3.40063e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55628e+04 -1.94242e+03 -2.59399e+05 6.20306e+02 -1.44600e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46581e+04 -8.99415e+04 1.12060e+06 2.92561e+02 4.05800e+01 Constr. rmsd 2.84494e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31769999 vol min/aver 0.331! load imb.: force 11.3% pme mesh/force 1.100 Step Time 31770000 63540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66282e+03 2.44949e+04 1.80132e+04 1.96854e+02 3.34442e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54160e+04 -2.23658e+03 -2.59352e+05 6.35618e+02 -1.44824e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47779e+04 -9.00464e+04 1.12067e+06 2.93203e+02 -1.73251e+02 Constr. rmsd 2.89138e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31770999 vol min/aver 0.333! load imb.: force 8.2% pme mesh/force 1.116 Step Time 31771000 63542.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43831e+03 2.39101e+04 1.80099e+04 2.21913e+02 3.58007e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58759e+04 -2.53773e+03 -2.58983e+05 6.22040e+02 -1.44862e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50291e+04 -8.98330e+04 1.12054e+06 2.94548e+02 3.69630e+01 Constr. rmsd 3.10701e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31771999 vol min/aver 0.327! load imb.: force 15.0% pme mesh/force 1.109 Step Time 31772000 63544.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51103e+03 2.39580e+04 1.80211e+04 1.31089e+02 3.54134e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55096e+04 -1.44519e+03 -2.59614e+05 5.91910e+02 -1.44795e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48329e+04 -8.99620e+04 1.12041e+06 2.93497e+02 3.89177e+02 Constr. rmsd 3.01416e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31772999 vol min/aver 0.324! load imb.: force 15.4% pme mesh/force 1.009 Step Time 31773000 63546.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47905e+03 2.42734e+04 1.79438e+04 2.10283e+02 3.42527e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58341e+04 -1.77001e+03 -2.59681e+05 6.51938e+02 -1.44633e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46479e+04 -8.99852e+04 1.12066e+06 2.92507e+02 2.44715e+02 Constr. rmsd 2.94416e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31773999 vol min/aver 0.340! load imb.: force 11.5% pme mesh/force 1.110 Step Time 31774000 63548.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58839e+03 2.40494e+04 1.80138e+04 1.58516e+02 3.43598e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58604e+04 -2.11129e+03 -2.59016e+05 6.23241e+02 -1.44398e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48512e+04 -8.95468e+04 1.12082e+06 2.93595e+02 6.21749e+01 Constr. rmsd 2.96985e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31774999 vol min/aver 0.336! load imb.: force 11.6% pme mesh/force 1.062 Step Time 31775000 63550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61347e+03 2.44896e+04 1.80221e+04 1.97921e+02 3.45130e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56309e+04 -2.49335e+03 -2.58741e+05 6.72798e+02 -1.44157e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50988e+04 -8.90579e+04 1.12087e+06 2.94920e+02 -2.00066e+02 Constr. rmsd 3.04617e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31775999 vol min/aver 0.332! load imb.: force 10.1% pme mesh/force 1.123 Step Time 31776000 63552.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57432e+03 2.44387e+04 1.80323e+04 1.98047e+02 3.49285e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59509e+04 -2.59136e+03 -2.58659e+05 6.20491e+02 -1.43943e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51983e+04 -8.87446e+04 1.12095e+06 2.95453e+02 1.38654e+02 Constr. rmsd 2.97999e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31776999 vol min/aver 0.339! load imb.: force 13.8% pme mesh/force 1.085 Step Time 31777000 63554.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67227e+03 2.42029e+04 1.80074e+04 2.15982e+02 3.41630e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57643e+04 -2.08526e+03 -2.59217e+05 6.59611e+02 -1.44363e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60575e+04 -8.83058e+04 1.12104e+06 3.00052e+02 5.92354e+01 Constr. rmsd 3.04775e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31777999 vol min/aver 0.339! load imb.: force 10.3% pme mesh/force 1.106 Step Time 31778000 63556.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65334e+03 2.45931e+04 1.77204e+04 2.02205e+02 3.44641e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57251e+04 -2.97301e+03 -2.57696e+05 5.94835e+02 -1.43734e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52261e+04 -8.85074e+04 1.12091e+06 2.95602e+02 -5.20013e+02 Constr. rmsd 3.21875e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31778999 vol min/aver 0.334! load imb.: force 12.2% pme mesh/force 1.135 Step Time 31779000 63558.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53844e+03 2.41071e+04 1.79680e+04 2.05597e+02 3.44771e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57449e+04 -1.25606e+03 -2.60303e+05 6.40933e+02 -1.44906e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46409e+04 -9.02653e+04 1.12103e+06 2.92470e+02 2.18000e+02 Constr. rmsd 3.08796e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31779999 vol min/aver 0.336! load imb.: force 14.1% pme mesh/force 1.100 Step Time 31780000 63560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46533e+03 2.43183e+04 1.79573e+04 2.23630e+02 3.62625e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59175e+04 -1.80738e+03 -2.59395e+05 6.61007e+02 -1.44033e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52993e+04 -8.87338e+04 1.12110e+06 2.95993e+02 3.03793e+02 Constr. rmsd 3.06938e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31780999 vol min/aver 0.331! load imb.: force 14.4% pme mesh/force 1.114 Step Time 31781000 63562.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60272e+03 2.44058e+04 1.78907e+04 1.53364e+02 3.35652e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58443e+04 -1.90875e+03 -2.59022e+05 6.43890e+02 -1.44033e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64355e+04 -8.75976e+04 1.12092e+06 3.02075e+02 3.22541e+01 Constr. rmsd 2.99187e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31781999 vol min/aver 0.329! load imb.: force 10.4% pme mesh/force 1.101 Step Time 31782000 63564.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51044e+03 2.43095e+04 1.78453e+04 1.98146e+02 3.37222e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58291e+04 -2.43175e+03 -2.58534e+05 6.42070e+02 -1.44259e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49637e+04 -8.92957e+04 1.12098e+06 2.94198e+02 -4.90579e+02 Constr. rmsd 3.05109e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31782999 vol min/aver 0.324! load imb.: force 13.0% pme mesh/force 1.069 Step Time 31783000 63566.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64403e+03 2.41535e+04 1.80321e+04 1.82667e+02 3.47332e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56780e+04 -2.60077e+03 -2.58486e+05 5.96813e+02 -1.44327e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46994e+04 -8.96274e+04 1.12129e+06 2.92783e+02 -5.83226e+01 Constr. rmsd 3.06042e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31783999 vol min/aver 0.338! load imb.: force 9.1% pme mesh/force 1.107 Step Time 31784000 63568.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39101e+03 2.40425e+04 1.80607e+04 2.09098e+02 3.35932e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57108e+04 -2.04760e+03 -2.58940e+05 6.16017e+02 -1.44598e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54936e+04 -8.91047e+04 1.12110e+06 2.97034e+02 -2.97727e+02 Constr. rmsd 3.04751e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31784999 vol min/aver 0.343! load imb.: force 11.3% pme mesh/force 1.077 Step Time 31785000 63570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58966e+03 2.44692e+04 1.81100e+04 1.87628e+02 3.42955e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56601e+04 -2.72961e+03 -2.58067e+05 6.28409e+02 -1.43722e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44594e+04 -8.92628e+04 1.12112e+06 2.91498e+02 -5.33676e+02 Constr. rmsd 2.96179e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31785999 vol min/aver 0.342! load imb.: force 9.6% pme mesh/force 1.108 Step Time 31786000 63572.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64697e+03 2.42421e+04 1.79095e+04 2.43794e+02 3.46899e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57926e+04 -2.78847e+03 -2.58156e+05 6.60045e+02 -1.43981e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57005e+04 -8.82802e+04 1.12116e+06 2.98141e+02 -1.69778e+02 Constr. rmsd 3.04488e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31786999 vol min/aver 0.343! load imb.: force 10.1% pme mesh/force 1.111 Step Time 31787000 63574.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53673e+03 2.40054e+04 1.79863e+04 2.22162e+02 3.41332e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58150e+04 -2.36319e+03 -2.58891e+05 6.28942e+02 -1.44646e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51926e+04 -8.94535e+04 1.12133e+06 2.95423e+02 -3.43070e+02 Constr. rmsd 3.08758e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31787999 vol min/aver 0.331! load imb.: force 12.9% pme mesh/force 1.064 Step Time 31788000 63576.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42882e+03 2.39958e+04 1.79810e+04 1.52648e+02 3.40883e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57972e+04 -1.95724e+03 -2.59333e+05 6.08616e+02 -1.44917e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48556e+04 -9.00615e+04 1.12145e+06 2.93619e+02 1.19159e+02 Constr. rmsd 2.90164e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31788999 vol min/aver 0.336! load imb.: force 18.6% pme mesh/force 1.013 Step Time 31789000 63578.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51765e+03 2.39387e+04 1.79580e+04 1.77246e+02 3.45616e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58765e+04 -2.32607e+03 -2.59234e+05 6.10208e+02 -1.45025e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46222e+04 -9.04032e+04 1.12137e+06 2.92370e+02 -1.62956e+02 Constr. rmsd 3.00463e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31789999 vol min/aver 0.357! load imb.: force 11.6% pme mesh/force 1.086 Step Time 31790000 63580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51000e+03 2.41785e+04 1.78182e+04 1.61289e+02 3.47343e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58749e+04 -2.32082e+03 -2.58823e+05 6.23164e+02 -1.44504e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48856e+04 -8.96186e+04 1.12136e+06 2.93779e+02 -2.94513e+02 Constr. rmsd 3.05371e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31790999 vol min/aver 0.337! load imb.: force 12.1% pme mesh/force 1.090 Step Time 31791000 63582.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43753e+03 2.38940e+04 1.77993e+04 1.87350e+02 3.50440e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57036e+04 -1.82718e+03 -2.59701e+05 5.85855e+02 -1.45416e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50875e+04 -9.03289e+04 1.12146e+06 2.94860e+02 -2.11056e+01 Constr. rmsd 2.88988e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31791999 vol min/aver 0.336! load imb.: force 12.1% pme mesh/force 1.098 Step Time 31792000 63584.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55477e+03 2.42994e+04 1.79219e+04 1.80830e+02 3.42246e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57919e+04 -3.10997e+03 -2.58460e+05 6.14128e+02 -1.44784e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53177e+04 -8.94667e+04 1.12155e+06 2.96092e+02 -1.79115e+02 Constr. rmsd 3.10082e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31792999 vol min/aver 0.342! load imb.: force 15.0% pme mesh/force 1.047 Step Time 31793000 63586.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53052e+03 2.47954e+04 1.80242e+04 1.66210e+02 3.41088e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56699e+04 -2.11121e+03 -2.58958e+05 5.97097e+02 -1.43875e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61877e+04 -8.76876e+04 1.12173e+06 3.00749e+02 -7.91037e+01 Constr. rmsd 3.02180e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31793999 vol min/aver 0.353! load imb.: force 12.6% pme mesh/force 1.099 Step Time 31794000 63588.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72031e+03 2.42523e+04 1.79152e+04 1.98484e+02 3.49306e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59872e+04 -2.52675e+03 -2.58072e+05 6.23695e+02 -1.43409e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59613e+04 -8.74474e+04 1.12162e+06 2.99537e+02 -9.53690e+01 Constr. rmsd 3.08479e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31794999 vol min/aver 0.336! load imb.: force 12.6% pme mesh/force 1.079 Step Time 31795000 63590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.78125e+03 2.43603e+04 1.79433e+04 1.83901e+02 3.35075e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57984e+04 -1.71793e+03 -2.59600e+05 6.21031e+02 -1.44279e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55087e+04 -8.87704e+04 1.12162e+06 2.97115e+02 -1.17243e+02 Constr. rmsd 3.04674e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31795999 vol min/aver 0.337! load imb.: force 12.5% pme mesh/force 1.088 Step Time 31796000 63592.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55223e+03 2.42672e+04 1.78320e+04 1.81090e+02 3.38890e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57933e+04 -2.92050e+03 -2.58380e+05 6.75388e+02 -1.44611e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52193e+04 -8.93915e+04 1.12175e+06 2.95565e+02 -2.97445e+02 Constr. rmsd 2.86732e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31796999 vol min/aver 0.333! load imb.: force 9.6% pme mesh/force 1.098 Step Time 31797000 63594.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56595e+03 2.41824e+04 1.78665e+04 1.78100e+02 3.42781e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61270e+04 -1.62769e+03 -2.59615e+05 5.94674e+02 -1.44301e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51171e+04 -8.91834e+04 1.12190e+06 2.95019e+02 4.40884e+02 Constr. rmsd 2.99727e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31797999 vol min/aver 0.353! load imb.: force 9.8% pme mesh/force 1.108 Step Time 31798000 63596.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37706e+03 2.38500e+04 1.79604e+04 1.92474e+02 3.40799e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61012e+04 -2.37891e+03 -2.59353e+05 6.39289e+02 -1.45203e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54981e+04 -8.97050e+04 1.12194e+06 2.97058e+02 -9.31245e+01 Constr. rmsd 3.13832e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31798999 vol min/aver 0.359! load imb.: force 10.7% pme mesh/force 1.086 Step Time 31799000 63598.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37788e+03 2.44640e+04 1.80012e+04 1.80533e+02 3.36939e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60788e+04 -2.08877e+03 -2.59532e+05 6.31593e+02 -1.44517e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55039e+04 -8.90132e+04 1.12209e+06 2.97089e+02 3.46741e+02 Constr. rmsd 2.96855e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31799999 vol min/aver 0.348! load imb.: force 10.2% pme mesh/force 1.038 Step Time 31800000 63600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50135e+03 2.44211e+04 1.79684e+04 2.12893e+02 3.43106e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58831e+04 -2.29725e+03 -2.58477e+05 6.24316e+02 -1.43732e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55216e+04 -8.82107e+04 1.12202e+06 2.97183e+02 -1.36971e+02 Constr. rmsd 2.99708e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31800999 vol min/aver 0.337! load imb.: force 11.7% pme mesh/force 1.086 Step Time 31801000 63602.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52360e+03 2.41735e+04 1.81842e+04 2.12816e+02 3.42422e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61018e+04 -2.92953e+03 -2.58540e+05 6.62263e+02 -1.44187e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51444e+04 -8.90430e+04 1.12212e+06 2.95165e+02 -5.92759e+01 Constr. rmsd 2.97718e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31801999 vol min/aver 0.340! load imb.: force 12.9% pme mesh/force 1.106 Step Time 31802000 63604.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35024e+03 2.44328e+04 1.79537e+04 1.85829e+02 3.35764e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60706e+04 -2.29615e+03 -2.59001e+05 6.20093e+02 -1.44326e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58732e+04 -8.84530e+04 1.12197e+06 2.99066e+02 2.25962e+01 Constr. rmsd 3.09560e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31802999 vol min/aver 0.358! load imb.: force 9.3% pme mesh/force 1.076 Step Time 31803000 63606.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49826e+03 2.44579e+04 1.78548e+04 2.04954e+02 3.44903e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60786e+04 -2.92234e+03 -2.57840e+05 6.44888e+02 -1.43574e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46626e+04 -8.89115e+04 1.12202e+06 2.92586e+02 2.67921e+01 Constr. rmsd 2.95003e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31803999 vol min/aver 0.343! load imb.: force 12.5% pme mesh/force 1.045 Step Time 31804000 63608.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36886e+03 2.40721e+04 1.78863e+04 1.87150e+02 3.50627e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60003e+04 -2.36268e+03 -2.59119e+05 6.48088e+02 -1.44812e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56341e+04 -8.91783e+04 1.12213e+06 2.97786e+02 7.18783e+00 Constr. rmsd 3.15850e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31804999 vol min/aver 0.357! load imb.: force 8.5% pme mesh/force 1.094 Step Time 31805000 63610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48545e+03 2.39790e+04 1.79511e+04 1.73940e+02 3.48942e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59399e+04 -2.43204e+03 -2.58960e+05 6.48560e+02 -1.44725e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50866e+04 -8.96381e+04 1.12191e+06 2.94855e+02 3.89802e+02 Constr. rmsd 3.02235e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31805999 vol min/aver 0.338! load imb.: force 10.4% pme mesh/force 1.076 Step Time 31806000 63612.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54281e+03 2.40551e+04 1.78915e+04 1.85299e+02 3.47857e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62574e+04 -2.91545e+03 -2.59105e+05 6.32192e+02 -1.44977e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54947e+04 -8.94825e+04 1.12194e+06 2.97039e+02 -3.87898e+02 Constr. rmsd 3.01671e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31806999 vol min/aver 0.341! load imb.: force 10.9% pme mesh/force 1.086 Step Time 31807000 63614.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43956e+03 2.41664e+04 1.79469e+04 1.78162e+02 3.47796e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59401e+04 -2.78083e+03 -2.58179e+05 6.01017e+02 -1.44210e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55749e+04 -8.86353e+04 1.12198e+06 2.97469e+02 1.14689e+02 Constr. rmsd 3.04233e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31807999 vol min/aver 0.357! load imb.: force 12.7% pme mesh/force 1.101 Step Time 31808000 63616.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52616e+03 2.40194e+04 1.78706e+04 2.12226e+02 3.47299e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59213e+04 -2.26960e+03 -2.58457e+05 6.64642e+02 -1.44039e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51438e+04 -8.88952e+04 1.12208e+06 2.95162e+02 2.49201e+02 Constr. rmsd 3.09798e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31808999 vol min/aver 0.335! load imb.: force 10.7% pme mesh/force 1.094 Step Time 31809000 63618.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40442e+03 2.45344e+04 1.79200e+04 2.21939e+02 3.50723e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59625e+04 -2.39836e+03 -2.58888e+05 5.92867e+02 -1.44143e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53942e+04 -8.87492e+04 1.12235e+06 2.96502e+02 4.41917e+02 Constr. rmsd 2.95122e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31809999 vol min/aver 0.318! load imb.: force 12.6% pme mesh/force 1.079 Step Time 31810000 63620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57917e+03 2.43339e+04 1.79601e+04 1.65162e+02 3.44482e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59010e+04 -2.04334e+03 -2.59455e+05 6.06090e+02 -1.44508e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53133e+04 -8.91948e+04 1.12237e+06 2.96069e+02 1.02256e+02 Constr. rmsd 3.07916e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31810999 vol min/aver 0.348! load imb.: force 12.9% pme mesh/force 1.076 Step Time 31811000 63622.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62596e+03 2.43893e+04 1.79783e+04 1.63205e+02 3.44277e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58839e+04 -2.71231e+03 -2.58747e+05 6.00631e+02 -1.44375e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58051e+04 -8.85702e+04 1.12234e+06 2.98701e+02 -3.06563e+02 Constr. rmsd 2.94063e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31811999 vol min/aver 0.343! load imb.: force 9.2% pme mesh/force 1.064 Step Time 31812000 63624.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42118e+03 2.44393e+04 1.79904e+04 1.78423e+02 3.55488e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60345e+04 -2.74264e+03 -2.58727e+05 6.29115e+02 -1.44222e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52935e+04 -8.89286e+04 1.12252e+06 2.95963e+02 3.81564e+02 Constr. rmsd 3.15527e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31812999 vol min/aver 0.325! load imb.: force 10.2% pme mesh/force 1.078 Step Time 31813000 63626.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64224e+03 2.43903e+04 1.79688e+04 1.78766e+02 3.42488e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57062e+04 -3.03029e+03 -2.58278e+05 6.60641e+02 -1.44337e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61198e+04 -8.82170e+04 1.12246e+06 3.00385e+02 -9.29093e+01 Constr. rmsd 3.07977e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31813999 vol min/aver 0.325! load imb.: force 8.9% pme mesh/force 1.068 Step Time 31814000 63628.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44313e+03 2.43028e+04 1.79181e+04 1.82862e+02 3.45181e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60153e+04 -1.72193e+03 -2.59569e+05 6.43217e+02 -1.44334e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50130e+04 -8.93208e+04 1.12247e+06 2.94461e+02 1.84097e+02 Constr. rmsd 2.94468e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31814999 vol min/aver 0.327! load imb.: force 11.7% pme mesh/force 1.079 Step Time 31815000 63630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49313e+03 2.43601e+04 1.79857e+04 1.84065e+02 3.45424e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60614e+04 -2.52695e+03 -2.58783e+05 5.94944e+02 -1.44176e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60358e+04 -8.81405e+04 1.12243e+06 2.99936e+02 1.01274e+02 Constr. rmsd 3.11305e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31815999 vol min/aver 0.322! load imb.: force 9.9% pme mesh/force 1.101 Step Time 31816000 63632.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53680e+03 2.46208e+04 1.79886e+04 2.08885e+02 3.47547e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58783e+04 -2.31153e+03 -2.58973e+05 6.03717e+02 -1.43972e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59066e+04 -8.80654e+04 1.12247e+06 2.99244e+02 2.47896e+02 Constr. rmsd 2.91833e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31816999 vol min/aver 0.328! load imb.: force 11.7% pme mesh/force 1.056 Step Time 31817000 63634.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54822e+03 2.41667e+04 1.79467e+04 2.16243e+02 3.36613e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57466e+04 -2.42244e+03 -2.58775e+05 6.60561e+02 -1.44546e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56647e+04 -8.88816e+04 1.12242e+06 2.97949e+02 -2.52787e+02 Constr. rmsd 3.09924e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31817999 vol min/aver 0.343! load imb.: force 10.6% pme mesh/force 1.079 Step Time 31818000 63636.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57069e+03 2.46510e+04 1.81139e+04 1.89827e+02 3.37012e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56585e+04 -2.99479e+03 -2.57843e+05 6.38747e+02 -1.43645e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51773e+04 -8.84676e+04 1.12262e+06 2.95340e+02 -2.82943e+02 Constr. rmsd 2.91517e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31818999 vol min/aver 0.337! load imb.: force 12.5% pme mesh/force 1.102 Step Time 31819000 63638.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56284e+03 2.47711e+04 1.77806e+04 1.89282e+02 3.44103e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57189e+04 -2.82865e+03 -2.57912e+05 6.20188e+02 -1.43657e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61686e+04 -8.74883e+04 1.12259e+06 3.00647e+02 -1.10649e+02 Constr. rmsd 2.93073e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31819999 vol min/aver 0.335! load imb.: force 10.4% pme mesh/force 1.057 Step Time 31820000 63640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40831e+03 2.43667e+04 1.80781e+04 1.48531e+02 3.61175e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59284e+04 -2.57721e+03 -2.58063e+05 5.93565e+02 -1.43504e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56760e+04 -8.78284e+04 1.12269e+06 2.98010e+02 4.34807e+02 Constr. rmsd 2.99196e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31820999 vol min/aver 0.340! load imb.: force 10.0% pme mesh/force 1.038 Step Time 31821000 63642.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43430e+03 2.43497e+04 1.81295e+04 1.58813e+02 3.51368e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58877e+04 -2.92052e+03 -2.58133e+05 5.97918e+02 -1.43982e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60430e+04 -8.79388e+04 1.12263e+06 2.99974e+02 1.19455e+01 Constr. rmsd 3.09148e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31821999 vol min/aver 0.336! load imb.: force 10.8% pme mesh/force 1.100 Step Time 31822000 63644.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51860e+03 2.45331e+04 1.80730e+04 1.95252e+02 3.46142e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58416e+04 -2.19416e+03 -2.57951e+05 6.71228e+02 -1.42851e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53743e+04 -8.74762e+04 1.12275e+06 2.96395e+02 3.16188e+02 Constr. rmsd 3.09638e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31822999 vol min/aver 0.330! load imb.: force 9.7% pme mesh/force 1.129 Step Time 31823000 63646.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39028e+03 2.45751e+04 1.79129e+04 1.71236e+02 3.36756e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58206e+04 -2.14786e+03 -2.58646e+05 6.56583e+02 -1.43899e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53723e+04 -8.85270e+04 1.12275e+06 2.96384e+02 -4.00228e+02 Constr. rmsd 2.97431e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31823999 vol min/aver 0.338! load imb.: force 10.5% pme mesh/force 1.080 Step Time 31824000 63648.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32500e+03 2.40728e+04 1.79297e+04 2.16843e+02 3.40642e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59309e+04 -2.04532e+03 -2.59073e+05 5.84472e+02 -1.44652e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53563e+04 -8.92958e+04 1.12283e+06 2.96299e+02 3.10308e+02 Constr. rmsd 3.11876e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31824999 vol min/aver 0.327! load imb.: force 15.3% pme mesh/force 1.084 Step Time 31825000 63650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58209e+03 2.45720e+04 1.78041e+04 1.94396e+02 3.35312e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57882e+04 -2.52671e+03 -2.58673e+05 5.86601e+02 -1.44319e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53922e+04 -8.89269e+04 1.12289e+06 2.96491e+02 -3.12814e+02 Constr. rmsd 2.94100e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31825999 vol min/aver 0.348! load imb.: force 13.4% pme mesh/force 1.110 Step Time 31826000 63652.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38238e+03 2.46264e+04 1.79982e+04 1.74222e+02 3.42944e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58445e+04 -2.54141e+03 -2.58403e+05 6.25012e+02 -1.43864e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55058e+04 -8.83580e+04 1.12276e+06 2.97099e+02 -5.30656e+01 Constr. rmsd 3.05835e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31826999 vol min/aver 0.352! load imb.: force 10.9% pme mesh/force 1.101 Step Time 31827000 63654.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39539e+03 2.44273e+04 1.78945e+04 2.04500e+02 3.52099e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57901e+04 -2.27051e+03 -2.58724e+05 5.96843e+02 -1.44165e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57106e+04 -8.84540e+04 1.12278e+06 2.98195e+02 -1.13199e+02 Constr. rmsd 3.00846e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31827999 vol min/aver 0.329! load imb.: force 11.5% pme mesh/force 1.093 Step Time 31828000 63656.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53682e+03 2.45402e+04 1.79984e+04 1.75341e+02 3.38129e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56287e+04 -2.30656e+03 -2.58620e+05 6.21741e+02 -1.44044e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51251e+04 -8.89187e+04 1.12285e+06 2.95061e+02 -4.10376e+02 Constr. rmsd 3.08871e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31828999 vol min/aver 0.316! load imb.: force 10.6% pme mesh/force 1.106 Step Time 31829000 63658.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48886e+03 2.45376e+04 1.79710e+04 1.96112e+02 3.43633e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55914e+04 -2.39691e+03 -2.58344e+05 6.37114e+02 -1.43882e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51347e+04 -8.87478e+04 1.12274e+06 2.95113e+02 -9.80477e+01 Constr. rmsd 2.97409e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31829999 vol min/aver 0.318! load imb.: force 15.6% pme mesh/force 1.064 Step Time 31830000 63660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59143e+03 2.42345e+04 1.79822e+04 1.87447e+02 3.34958e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56257e+04 -2.70434e+03 -2.58394e+05 6.14273e+02 -1.44514e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54837e+04 -8.90300e+04 1.12273e+06 2.96981e+02 -4.55141e+02 Constr. rmsd 3.08336e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31830999 vol min/aver 0.338! load imb.: force 9.9% pme mesh/force 1.061 Step Time 31831000 63662.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28564e+03 2.45320e+04 1.79784e+04 1.80643e+02 3.47120e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56290e+04 -2.21226e+03 -2.58299e+05 6.19817e+02 -1.43814e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52170e+04 -8.85971e+04 1.12286e+06 2.95553e+02 3.72693e+02 Constr. rmsd 3.00907e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31831999 vol min/aver 0.331! load imb.: force 10.2% pme mesh/force 1.108 Step Time 31832000 63664.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53877e+03 2.46238e+04 1.81893e+04 1.94208e+02 3.39599e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56415e+04 -2.67186e+03 -2.57926e+05 6.29946e+02 -1.43385e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58363e+04 -8.75482e+04 1.12304e+06 2.98868e+02 -3.48458e+02 Constr. rmsd 3.06674e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31832999 vol min/aver 0.324! load imb.: force 11.4% pme mesh/force 1.135 Step Time 31833000 63666.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56088e+03 2.48216e+04 1.80435e+04 1.75134e+02 3.45712e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57386e+04 -2.27963e+03 -2.58604e+05 6.19920e+02 -1.43467e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50047e+04 -8.84620e+04 1.12315e+06 2.94417e+02 -1.28334e+01 Constr. rmsd 2.96953e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31833999 vol min/aver 0.326! load imb.: force 14.0% pme mesh/force 1.119 Step Time 31834000 63668.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52309e+03 2.44680e+04 1.81773e+04 1.57053e+02 3.46326e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56932e+04 -2.44393e+03 -2.58794e+05 6.19684e+02 -1.44136e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57375e+04 -8.83983e+04 1.12307e+06 2.98339e+02 2.20404e+02 Constr. rmsd 3.04375e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31834999 vol min/aver 0.316! load imb.: force 12.1% pme mesh/force 1.100 Step Time 31835000 63670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52719e+03 2.41747e+04 1.79100e+04 1.76727e+02 3.37703e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56672e+04 -2.84052e+03 -2.57458e+05 6.30541e+02 -1.43835e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51334e+04 -8.87017e+04 1.12299e+06 2.95106e+02 -1.51356e+02 Constr. rmsd 2.99546e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31835999 vol min/aver 0.345! load imb.: force 10.2% pme mesh/force 1.077 Step Time 31836000 63672.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55363e+03 2.45834e+04 1.80570e+04 1.65144e+02 3.33969e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57662e+04 -1.77487e+03 -2.58922e+05 6.15011e+02 -1.43617e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48357e+04 -8.87815e+04 1.12319e+06 2.93512e+02 -4.44413e+02 Constr. rmsd 3.02939e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31836999 vol min/aver 0.346! load imb.: force 11.4% pme mesh/force 1.086 Step Time 31837000 63674.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34833e+03 2.42258e+04 1.79142e+04 1.79408e+02 3.50885e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57966e+04 -2.42382e+03 -2.58451e+05 6.34347e+02 -1.44267e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53228e+04 -8.89444e+04 1.12316e+06 2.96119e+02 4.52699e+01 Constr. rmsd 3.06988e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31837999 vol min/aver 0.352! load imb.: force 12.0% pme mesh/force 1.065 Step Time 31838000 63676.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34510e+03 2.44507e+04 1.78244e+04 1.63861e+02 3.41106e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58221e+04 -2.50169e+03 -2.58879e+05 6.04068e+02 -1.44759e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50185e+04 -8.97405e+04 1.12326e+06 2.94491e+02 -6.47115e+01 Constr. rmsd 3.04062e-06 DD step 31838999 vol min/aver 0.339 load imb.: force 11.4% pme mesh/force 1.104 Step Time 31839000 63678.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53403e+03 2.42148e+04 1.78699e+04 1.76252e+02 3.32308e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58869e+04 -2.01263e+03 -2.59286e+05 6.17880e+02 -1.44676e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53788e+04 -8.92970e+04 1.12320e+06 2.96419e+02 1.75644e+02 Constr. rmsd 2.90451e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31839999 vol min/aver 0.372! load imb.: force 10.5% pme mesh/force 1.090 Step Time 31840000 63680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48612e+03 2.45800e+04 1.78216e+04 1.92939e+02 3.41094e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58698e+04 -2.27569e+03 -2.58662e+05 6.20163e+02 -1.43956e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52229e+04 -8.87334e+04 1.12321e+06 2.95585e+02 -2.26100e+02 Constr. rmsd 3.09374e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31840999 vol min/aver 0.362! load imb.: force 13.0% pme mesh/force 1.046 Step Time 31841000 63682.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33859e+03 2.43615e+04 1.78868e+04 1.79817e+02 3.44501e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56792e+04 -2.20209e+03 -2.59604e+05 6.46255e+02 -1.45269e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60153e+04 -8.92538e+04 1.12330e+06 2.99826e+02 -1.42583e+02 Constr. rmsd 2.97954e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31841999 vol min/aver 0.351! load imb.: force 10.2% pme mesh/force 1.080 Step Time 31842000 63684.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63307e+03 2.42380e+04 1.79184e+04 2.10330e+02 3.43305e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62028e+04 -2.68160e+03 -2.58620e+05 6.02053e+02 -1.44064e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44272e+04 -8.96368e+04 1.12328e+06 2.91326e+02 -2.91070e+02 Constr. rmsd 2.97061e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31842999 vol min/aver 0.365! load imb.: force 10.6% pme mesh/force 1.081 Step Time 31843000 63686.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64289e+03 2.45039e+04 1.79696e+04 1.79136e+02 3.41242e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61763e+04 -2.07761e+03 -2.59465e+05 6.71252e+02 -1.43987e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52197e+04 -8.87677e+04 1.12328e+06 2.95568e+02 -3.95413e+02 Constr. rmsd 2.88221e-06 Writing checkpoint, step 31843500 at Thu Mar 9 18:20:43 2023 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31843999 vol min/aver 0.347! load imb.: force 14.9% pme mesh/force 1.100 Step Time 31844000 63688.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56216e+03 2.41565e+04 1.79327e+04 1.39437e+02 3.59319e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60664e+04 -2.78133e+03 -2.58860e+05 6.21374e+02 -1.44569e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49456e+04 -8.96238e+04 1.12351e+06 2.94100e+02 2.73791e+01 Constr. rmsd 2.89827e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31844999 vol min/aver 0.352! load imb.: force 12.6% pme mesh/force 1.072 Step Time 31845000 63690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51291e+03 2.42155e+04 1.79829e+04 1.88286e+02 3.32352e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59910e+04 -3.13150e+03 -2.58275e+05 5.93143e+02 -1.44599e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47207e+04 -8.98788e+04 1.12344e+06 2.92896e+02 -8.06327e+02 Constr. rmsd 3.03471e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31845999 vol min/aver 0.337! load imb.: force 12.7% pme mesh/force 1.050 Step Time 31846000 63692.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65498e+03 2.42627e+04 1.79731e+04 1.73536e+02 3.39230e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61623e+04 -2.74993e+03 -2.58833e+05 6.59159e+02 -1.44305e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49266e+04 -8.93779e+04 1.12354e+06 2.93999e+02 -2.36376e+02 Constr. rmsd 2.91139e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31846999 vol min/aver 0.342! load imb.: force 9.8% pme mesh/force 1.080 Step Time 31847000 63694.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59967e+03 2.42705e+04 1.78638e+04 1.25293e+02 3.48921e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58399e+04 -1.82599e+03 -2.59796e+05 6.24233e+02 -1.44810e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58490e+04 -8.89607e+04 1.12358e+06 2.98936e+02 4.91807e+02 Constr. rmsd 2.96847e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31847999 vol min/aver 0.358! load imb.: force 11.3% pme mesh/force 1.087 Step Time 31848000 63696.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42584e+03 2.43284e+04 1.81173e+04 1.85000e+02 3.42051e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61748e+04 -2.08667e+03 -2.59246e+05 6.16661e+02 -1.44064e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60119e+04 -8.80524e+04 1.12362e+06 2.99808e+02 2.56142e+02 Constr. rmsd 3.25736e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31848999 vol min/aver 0.338! load imb.: force 11.5% pme mesh/force 1.107 Step Time 31849000 63698.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50478e+03 2.46268e+04 1.79798e+04 1.78100e+02 3.34607e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58754e+04 -1.82442e+03 -2.59333e+05 5.88575e+02 -1.44058e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51170e+04 -8.89408e+04 1.12360e+06 2.95018e+02 -1.78834e+02 Constr. rmsd 3.05224e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31849999 vol min/aver 0.337! load imb.: force 12.6% pme mesh/force 1.078 Step Time 31850000 63700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40773e+03 2.43753e+04 1.80702e+04 2.48035e+02 3.46076e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58081e+04 -1.92056e+03 -2.58322e+05 6.23779e+02 -1.43249e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54378e+04 -8.78108e+04 1.12367e+06 2.96735e+02 2.23327e+02 Constr. rmsd 2.97545e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31850999 vol min/aver 0.345! load imb.: force 12.3% pme mesh/force 1.098 Step Time 31851000 63702.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64596e+03 2.47821e+04 1.81891e+04 1.78098e+02 3.35372e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58562e+04 -1.95427e+03 -2.58598e+05 6.21411e+02 -1.42925e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61886e+04 -8.67367e+04 1.12367e+06 3.00754e+02 -6.56103e+01 Constr. rmsd 2.94262e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31851999 vol min/aver 0.352! load imb.: force 11.3% pme mesh/force 1.091 Step Time 31852000 63704.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55484e+03 2.46616e+04 1.80425e+04 1.67889e+02 3.32823e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58367e+04 -1.97561e+03 -2.58498e+05 6.20201e+02 -1.43262e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55311e+04 -8.77308e+04 1.12373e+06 2.97234e+02 -5.23704e+02 Constr. rmsd 2.97611e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31852999 vol min/aver 0.342! load imb.: force 10.2% pme mesh/force 1.072 Step Time 31853000 63706.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53544e+03 2.48372e+04 1.81048e+04 2.04772e+02 3.34210e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55473e+04 -1.92478e+03 -2.58796e+05 6.28849e+02 -1.43520e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56697e+04 -8.78504e+04 1.12382e+06 2.97976e+02 -1.12547e+02 Constr. rmsd 2.97943e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31853999 vol min/aver 0.322! load imb.: force 12.1% pme mesh/force 1.079 Step Time 31854000 63708.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43811e+03 2.45236e+04 1.80592e+04 1.86855e+02 3.56330e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59237e+04 -2.60584e+03 -2.57652e+05 6.50637e+02 -1.42913e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51034e+04 -8.78094e+04 1.12386e+06 2.94945e+02 3.42450e+02 Constr. rmsd 2.87627e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31854999 vol min/aver 0.334! load imb.: force 11.7% pme mesh/force 1.085 Step Time 31855000 63710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39827e+03 2.47088e+04 1.80500e+04 1.83415e+02 3.32842e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56737e+04 -1.95348e+03 -2.59273e+05 6.64082e+02 -1.44220e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55946e+04 -8.86256e+04 1.12398e+06 2.97574e+02 -2.40570e+02 Constr. rmsd 2.97290e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31855999 vol min/aver 0.350! load imb.: force 13.2% pme mesh/force 1.092 Step Time 31856000 63712.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52678e+03 2.44139e+04 1.81341e+04 1.85651e+02 3.46424e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58623e+04 -3.20401e+03 -2.57491e+05 6.24196e+02 -1.43484e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54314e+04 -8.80522e+04 1.12392e+06 2.96701e+02 -5.13931e+02 Constr. rmsd 3.09370e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31856999 vol min/aver 0.364! load imb.: force 8.8% pme mesh/force 1.082 Step Time 31857000 63714.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38951e+03 2.45904e+04 1.80572e+04 1.87590e+02 3.41978e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58011e+04 -2.21018e+03 -2.58345e+05 5.94760e+02 -1.43515e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58624e+04 -8.76521e+04 1.12395e+06 2.99008e+02 -1.89718e+01 Constr. rmsd 3.01069e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31857999 vol min/aver 0.361! load imb.: force 10.1% pme mesh/force 1.111 Step Time 31858000 63716.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44498e+03 2.45175e+04 1.81311e+04 2.21020e+02 3.56221e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59312e+04 -3.08200e+03 -2.57925e+05 6.34739e+02 -1.43564e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52227e+04 -8.83412e+04 1.12393e+06 2.95584e+02 -3.48481e+02 Constr. rmsd 3.07309e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31858999 vol min/aver 0.347! load imb.: force 11.7% pme mesh/force 1.121 Step Time 31859000 63718.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49829e+03 2.40328e+04 1.80459e+04 1.67439e+02 3.46142e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56716e+04 -2.03011e+03 -2.58575e+05 6.34410e+02 -1.44094e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57138e+04 -8.83799e+04 1.12405e+06 2.98212e+02 5.29221e+01 Constr. rmsd 2.95535e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31859999 vol min/aver 0.365! load imb.: force 12.1% pme mesh/force 1.106 Step Time 31860000 63720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40920e+03 2.44059e+04 1.80254e+04 1.81484e+02 3.41073e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56987e+04 -2.60973e+03 -2.57848e+05 6.00034e+02 -1.43726e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51874e+04 -8.85389e+04 1.12395e+06 2.95395e+02 -2.45555e+01 Constr. rmsd 3.06383e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31860999 vol min/aver 0.321! load imb.: force 9.3% pme mesh/force 1.103 Step Time 31861000 63722.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49313e+03 2.45432e+04 1.79299e+04 2.11544e+02 3.48986e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57204e+04 -2.60760e+03 -2.58270e+05 6.37019e+02 -1.43853e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62843e+04 -8.75688e+04 1.12405e+06 3.01266e+02 -2.89417e+02 Constr. rmsd 3.12415e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31861999 vol min/aver 0.334! load imb.: force 11.7% pme mesh/force 1.102 Step Time 31862000 63724.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47857e+03 2.45887e+04 1.78937e+04 2.03676e+02 3.44780e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58892e+04 -2.38864e+03 -2.58160e+05 6.24075e+02 -1.43423e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57314e+04 -8.76914e+04 1.12406e+06 2.98306e+02 -1.29027e+02 Constr. rmsd 3.02491e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31862999 vol min/aver 0.316! load imb.: force 9.1% pme mesh/force 1.092 Step Time 31863000 63726.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47240e+03 2.42443e+04 1.79715e+04 1.78874e+02 3.46292e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58941e+04 -2.14479e+03 -2.58414e+05 6.47669e+02 -1.43687e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51501e+04 -8.85372e+04 1.12408e+06 2.95195e+02 -2.49343e+02 Constr. rmsd 3.06445e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31863999 vol min/aver 0.318! load imb.: force 9.7% pme mesh/force 1.080 Step Time 31864000 63728.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34285e+03 2.41701e+04 1.78562e+04 1.81807e+02 3.40208e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59163e+04 -2.19257e+03 -2.59256e+05 6.32263e+02 -1.44947e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57767e+04 -8.91706e+04 1.12420e+06 2.98549e+02 1.07541e+02 Constr. rmsd 3.07253e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31864999 vol min/aver 0.326! load imb.: force 10.6% pme mesh/force 1.120 Step Time 31865000 63730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46039e+03 2.40499e+04 1.79154e+04 1.56794e+02 3.42716e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60830e+04 -2.44767e+03 -2.59067e+05 6.16311e+02 -1.44805e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42765e+04 -9.05287e+04 1.12426e+06 2.90519e+02 5.09686e+01 Constr. rmsd 2.88764e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31865999 vol min/aver 0.331! load imb.: force 13.0% pme mesh/force 1.101 Step Time 31866000 63732.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55542e+03 2.44157e+04 1.80897e+04 2.24107e+02 3.49159e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59085e+04 -2.64827e+03 -2.58768e+05 6.08290e+02 -1.44123e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.39091e+04 -9.02141e+04 1.12432e+06 2.88553e+02 -9.40491e-01 Constr. rmsd 2.91487e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31866999 vol min/aver 0.342! load imb.: force 13.4% pme mesh/force 1.101 Step Time 31867000 63734.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36899e+03 2.36549e+04 1.80627e+04 1.95693e+02 3.37030e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61484e+04 -1.87518e+03 -2.60185e+05 6.08640e+02 -1.45650e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54283e+04 -9.02222e+04 1.12434e+06 2.96684e+02 1.55478e+02 Constr. rmsd 3.03826e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31867999 vol min/aver 0.337! load imb.: force 10.2% pme mesh/force 1.107 Step Time 31868000 63736.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52300e+03 2.39569e+04 1.79440e+04 1.84355e+02 3.39532e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60298e+04 -1.55206e+03 -2.59473e+05 6.22386e+02 -1.44369e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52340e+04 -8.91350e+04 1.12443e+06 2.95644e+02 1.73696e+02 Constr. rmsd 3.11447e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31868999 vol min/aver 0.331! load imb.: force 10.3% pme mesh/force 1.096 Step Time 31869000 63738.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49162e+03 2.43606e+04 1.79664e+04 1.89096e+02 3.40420e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60922e+04 -2.14751e+03 -2.58782e+05 6.13539e+02 -1.43812e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57532e+04 -8.80587e+04 1.12436e+06 2.98423e+02 -3.21092e+02 Constr. rmsd 3.10598e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31869999 vol min/aver 0.325! load imb.: force 9.7% pme mesh/force 1.093 Step Time 31870000 63740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65192e+03 2.40797e+04 1.80343e+04 2.17120e+02 3.43383e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60774e+04 -2.40725e+03 -2.58631e+05 6.46843e+02 -1.43897e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51631e+04 -8.87340e+04 1.12437e+06 2.95264e+02 -4.73259e+02 Constr. rmsd 2.96196e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31870999 vol min/aver 0.304! load imb.: force 13.1% pme mesh/force 1.130 Step Time 31871000 63742.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36337e+03 2.44530e+04 1.81287e+04 2.05349e+02 3.34520e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58998e+04 -2.29883e+03 -2.58805e+05 6.11830e+02 -1.44096e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47965e+04 -8.92996e+04 1.12448e+06 2.93302e+02 -4.58290e+01 Constr. rmsd 2.90745e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31871999 vol min/aver 0.278! load imb.: force 10.0% pme mesh/force 1.101 Step Time 31872000 63744.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41422e+03 2.42775e+04 1.80156e+04 1.92825e+02 3.31910e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59835e+04 -2.42526e+03 -2.59168e+05 6.55516e+02 -1.44735e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53334e+04 -8.94019e+04 1.12461e+06 2.96176e+02 -4.37391e+01 Constr. rmsd 2.88901e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31872999 vol min/aver 0.316! load imb.: force 12.0% pme mesh/force 1.118 Step Time 31873000 63746.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36217e+03 2.40588e+04 1.82071e+04 1.67841e+02 3.42935e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56807e+04 -2.05991e+03 -2.59157e+05 5.70803e+02 -1.44740e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54754e+04 -8.92650e+04 1.12466e+06 2.96936e+02 2.34195e+02 Constr. rmsd 3.02404e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31873999 vol min/aver 0.321! load imb.: force 9.2% pme mesh/force 1.090 Step Time 31874000 63748.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55585e+03 2.42203e+04 1.80949e+04 1.68950e+02 3.45777e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58161e+04 -2.24653e+03 -2.59106e+05 6.08644e+02 -1.44430e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53235e+04 -8.91066e+04 1.12470e+06 2.96123e+02 8.71261e+01 Constr. rmsd 2.88651e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31874999 vol min/aver 0.327! load imb.: force 13.8% pme mesh/force 1.105 Step Time 31875000 63750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48206e+03 2.43017e+04 1.81038e+04 1.93166e+02 3.38034e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58764e+04 -2.36415e+03 -2.58016e+05 5.90186e+02 -1.43452e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55057e+04 -8.79465e+04 1.12465e+06 2.97099e+02 -8.63520e+01 Constr. rmsd 2.95112e-06 DD step 31875999 vol min/aver 0.335 load imb.: force 9.1% pme mesh/force 1.130 Step Time 31876000 63752.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41754e+03 2.41679e+04 1.81722e+04 1.91974e+02 3.55673e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58878e+04 -2.19059e+03 -2.58878e+05 6.03245e+02 -1.44072e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49565e+04 -8.91150e+04 1.12466e+06 2.94159e+02 2.57480e+02 Constr. rmsd 2.85798e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31876999 vol min/aver 0.331! load imb.: force 16.6% pme mesh/force 1.053 Step Time 31877000 63754.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33918e+03 2.43139e+04 1.82908e+04 2.10694e+02 3.39815e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56538e+04 -1.66492e+03 -2.58839e+05 6.24425e+02 -1.43673e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51332e+04 -8.85403e+04 1.12472e+06 2.95104e+02 5.07630e+00 Constr. rmsd 3.04492e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31877999 vol min/aver 0.339! load imb.: force 10.0% pme mesh/force 1.071 Step Time 31878000 63756.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60708e+03 2.43610e+04 1.81070e+04 1.68168e+02 3.47537e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57026e+04 -1.63687e+03 -2.59223e+05 5.83565e+02 -1.43855e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49829e+04 -8.88725e+04 1.12476e+06 2.94300e+02 7.93977e+01 Constr. rmsd 2.95899e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31878999 vol min/aver 0.341! load imb.: force 12.3% pme mesh/force 1.091 Step Time 31879000 63758.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60761e+03 2.45798e+04 1.82395e+04 2.02040e+02 3.44853e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58539e+04 -2.02715e+03 -2.58595e+05 6.35861e+02 -1.43055e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55015e+04 -8.75536e+04 1.12481e+06 2.97076e+02 3.32411e+02 Constr. rmsd 2.95211e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31879999 vol min/aver 0.335! load imb.: force 20.3% pme mesh/force 1.106 Step Time 31880000 63760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40520e+03 2.44411e+04 1.81340e+04 1.95183e+02 3.37927e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56523e+04 -2.15484e+03 -2.58063e+05 5.83861e+02 -1.43427e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60307e+04 -8.73966e+04 1.12466e+06 2.99908e+02 5.45076e+01 Constr. rmsd 3.05229e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31880999 vol min/aver 0.333! load imb.: force 10.5% pme mesh/force 1.070 Step Time 31881000 63762.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49360e+03 2.42791e+04 1.82049e+04 1.73084e+02 3.52812e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57541e+04 -2.28026e+03 -2.58439e+05 5.79834e+02 -1.43706e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56343e+04 -8.80718e+04 1.12473e+06 2.97787e+02 3.93781e+02 Constr. rmsd 2.94234e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31881999 vol min/aver 0.309! load imb.: force 13.8% pme mesh/force 1.073 Step Time 31882000 63764.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62006e+03 2.44467e+04 1.81131e+04 1.95842e+02 3.43892e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57294e+04 -2.21171e+03 -2.58477e+05 6.01335e+02 -1.43543e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57780e+04 -8.77652e+04 1.12467e+06 2.98556e+02 1.77983e+02 Constr. rmsd 3.03798e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31882999 vol min/aver 0.324! load imb.: force 16.2% pme mesh/force 1.093 Step Time 31883000 63766.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44412e+03 2.43446e+04 1.81109e+04 1.91199e+02 3.49497e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57926e+04 -2.14221e+03 -2.58910e+05 5.95875e+02 -1.44078e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50915e+04 -8.89864e+04 1.12493e+06 2.94882e+02 1.74878e+02 Constr. rmsd 3.00251e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31883999 vol min/aver 0.321! load imb.: force 9.6% pme mesh/force 1.083 Step Time 31884000 63768.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27518e+03 2.42556e+04 1.79603e+04 1.77224e+02 3.40058e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60035e+04 -2.68915e+03 -2.58737e+05 6.02198e+02 -1.44751e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41813e+04 -9.05699e+04 1.12492e+06 2.90009e+02 -3.16549e+02 Constr. rmsd 2.91023e-06 DD step 31884999 vol min/aver 0.331 load imb.: force 9.6% pme mesh/force 1.078 Step Time 31885000 63770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53444e+03 2.44182e+04 1.82232e+04 2.07940e+02 3.34291e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58144e+04 -2.01112e+03 -2.59137e+05 5.80446e+02 -1.44027e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42706e+04 -8.97560e+04 1.12504e+06 2.90488e+02 -2.88317e+02 Constr. rmsd 2.99125e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31885999 vol min/aver 0.329! load imb.: force 7.4% pme mesh/force 1.094 Step Time 31886000 63772.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59585e+03 2.41102e+04 1.81385e+04 1.53323e+02 3.43009e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59458e+04 -2.19988e+03 -2.59094e+05 6.04615e+02 -1.44315e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49148e+04 -8.94005e+04 1.12509e+06 2.93936e+02 -1.83794e+02 Constr. rmsd 3.01852e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31886999 vol min/aver 0.315! load imb.: force 11.1% pme mesh/force 1.107 Step Time 31887000 63774.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48017e+03 2.45051e+04 1.80156e+04 1.93257e+02 3.40695e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56842e+04 -2.49012e+03 -2.58965e+05 5.93557e+02 -1.44576e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45254e+04 -9.00509e+04 1.12506e+06 2.91852e+02 1.81309e+02 Constr. rmsd 2.92812e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31887999 vol min/aver 0.305! load imb.: force 14.0% pme mesh/force 1.039 Step Time 31888000 63776.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44402e+03 2.42599e+04 1.81167e+04 2.07844e+02 3.46077e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57903e+04 -2.22232e+03 -2.59370e+05 6.07071e+02 -1.44706e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50829e+04 -8.96230e+04 1.12533e+06 2.94835e+02 -8.24422e+00 Constr. rmsd 2.96385e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31888999 vol min/aver 0.317! load imb.: force 10.5% pme mesh/force 1.063 Step Time 31889000 63778.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32829e+03 2.42316e+04 1.79760e+04 1.89735e+02 3.43854e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57655e+04 -1.77091e+03 -2.59871e+05 5.87629e+02 -1.45124e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54007e+04 -8.97236e+04 1.12526e+06 2.96536e+02 1.98720e+02 Constr. rmsd 2.93998e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31889999 vol min/aver 0.314! load imb.: force 12.4% pme mesh/force 1.100 Step Time 31890000 63780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.76830e+03 2.42652e+04 1.81860e+04 2.22458e+02 3.32113e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56937e+04 -2.15728e+03 -2.59317e+05 6.23339e+02 -1.44394e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52230e+04 -8.91711e+04 1.12535e+06 2.95585e+02 -1.91586e+02 Constr. rmsd 3.23334e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31890999 vol min/aver 0.324! load imb.: force 10.6% pme mesh/force 1.045 Step Time 31891000 63782.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40540e+03 2.44406e+04 1.80218e+04 1.90061e+02 3.40541e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58827e+04 -2.50567e+03 -2.59376e+05 6.43331e+02 -1.44892e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51662e+04 -8.97258e+04 1.12536e+06 2.95281e+02 -1.24205e+02 Constr. rmsd 3.12640e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31891999 vol min/aver 0.343! load imb.: force 8.4% pme mesh/force 1.087 Step Time 31892000 63784.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36958e+03 2.42690e+04 1.80539e+04 2.10106e+02 3.22679e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57819e+04 -1.50906e+03 -2.60368e+05 6.10213e+02 -1.45355e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49545e+04 -9.04010e+04 1.12545e+06 2.94148e+02 8.93608e+00 Constr. rmsd 2.91600e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31892999 vol min/aver 0.333! load imb.: force 12.4% pme mesh/force 1.079 Step Time 31893000 63786.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31820e+03 2.44528e+04 1.80216e+04 1.92009e+02 3.38161e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58450e+04 -3.18757e+03 -2.57965e+05 6.31630e+02 -1.44310e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57387e+04 -8.85708e+04 1.12551e+06 2.98346e+02 -2.54713e+02 Constr. rmsd 3.07574e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31893999 vol min/aver 0.341! load imb.: force 12.7% pme mesh/force 1.066 Step Time 31894000 63788.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48770e+03 2.44263e+04 1.81336e+04 1.83028e+02 3.49175e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60900e+04 -2.19294e+03 -2.59201e+05 5.94334e+02 -1.43988e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59881e+04 -8.79994e+04 1.12566e+06 2.99681e+02 5.80629e+02 Constr. rmsd 3.05848e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31894999 vol min/aver 0.331! load imb.: force 11.8% pme mesh/force 1.094 Step Time 31895000 63790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.73606e+03 2.45789e+04 1.81720e+04 1.91924e+02 3.34583e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62014e+04 -1.80862e+03 -2.59284e+05 6.23826e+02 -1.43243e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56194e+04 -8.76231e+04 1.12573e+06 2.97707e+02 5.89206e+02 Constr. rmsd 2.99742e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31895999 vol min/aver 0.334! load imb.: force 11.3% pme mesh/force 1.062 Step Time 31896000 63792.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44029e+03 2.44406e+04 1.80104e+04 1.83367e+02 3.40538e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59537e+04 -2.31997e+03 -2.58893e+05 6.40148e+02 -1.44139e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57021e+04 -8.84370e+04 1.12555e+06 2.98150e+02 1.02582e+02 Constr. rmsd 3.01985e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31896999 vol min/aver 0.335! load imb.: force 11.2% pme mesh/force 1.087 Step Time 31897000 63794.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53801e+03 2.40105e+04 1.80691e+04 1.65591e+02 3.53875e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59580e+04 -2.50499e+03 -2.57995e+05 6.01323e+02 -1.43619e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51969e+04 -8.84220e+04 1.12528e+06 2.95446e+02 9.84487e+01 Constr. rmsd 2.97308e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31897999 vol min/aver 0.344! load imb.: force 9.9% pme mesh/force 1.129 Step Time 31898000 63796.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52717e+03 2.46937e+04 1.81616e+04 1.70604e+02 3.31688e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61327e+04 -2.74353e+03 -2.57579e+05 5.88368e+02 -1.42732e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51313e+04 -8.76005e+04 1.12541e+06 2.95094e+02 -3.91188e+02 Constr. rmsd 2.95236e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31898999 vol min/aver 0.338! load imb.: force 8.6% pme mesh/force 1.103 Step Time 31899000 63798.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27227e+03 2.44462e+04 1.81385e+04 1.83225e+02 3.39564e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62725e+04 -2.67265e+03 -2.58350e+05 6.57069e+02 -1.43657e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60153e+04 -8.76417e+04 1.12561e+06 2.99826e+02 1.55604e+02 Constr. rmsd 3.00695e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31899999 vol min/aver 0.353! load imb.: force 9.9% pme mesh/force 1.094 Step Time 31900000 63800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55385e+03 2.44921e+04 1.80851e+04 2.35383e+02 3.40153e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63046e+04 -1.58412e+03 -2.59591e+05 6.23005e+02 -1.43480e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52472e+04 -8.82328e+04 1.12558e+06 2.95715e+02 3.09503e+02 Constr. rmsd 3.00517e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31900999 vol min/aver 0.362! load imb.: force 10.7% pme mesh/force 1.121 Step Time 31901000 63802.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43739e+03 2.41069e+04 1.83406e+04 2.15376e+02 3.42172e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60605e+04 -2.45602e+03 -2.58519e+05 5.99173e+02 -1.43793e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52140e+04 -8.85794e+04 1.12561e+06 2.95537e+02 -2.23613e+02 Constr. rmsd 3.00967e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31901999 vol min/aver 0.349! load imb.: force 13.7% pme mesh/force 1.083 Step Time 31902000 63804.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32385e+03 2.45770e+04 1.80887e+04 1.66478e+02 3.39717e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59677e+04 -2.55590e+03 -2.58005e+05 6.51862e+02 -1.43388e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54038e+04 -8.79842e+04 1.12568e+06 2.96553e+02 2.45272e+02 Constr. rmsd 2.98919e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31902999 vol min/aver 0.344! load imb.: force 12.2% pme mesh/force 1.095 Step Time 31903000 63806.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51767e+03 2.41694e+04 1.79940e+04 1.61457e+02 3.28570e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58777e+04 -2.06899e+03 -2.58819e+05 5.88684e+02 -1.44293e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58651e+04 -8.84279e+04 1.12572e+06 2.99022e+02 1.75400e+02 Constr. rmsd 2.96838e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31903999 vol min/aver 0.361! load imb.: force 8.5% pme mesh/force 1.092 Step Time 31904000 63808.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53788e+03 2.43499e+04 1.81174e+04 1.76882e+02 3.56200e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61214e+04 -2.77192e+03 -2.58011e+05 6.22006e+02 -1.43295e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51296e+04 -8.81657e+04 1.12564e+06 2.95085e+02 2.57427e+02 Constr. rmsd 2.99226e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31904999 vol min/aver 0.351! load imb.: force 7.1% pme mesh/force 1.084 Step Time 31905000 63810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.78691e+03 2.43968e+04 1.80187e+04 2.11689e+02 3.42168e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60903e+04 -1.67425e+03 -2.59577e+05 6.30635e+02 -1.43694e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48652e+04 -8.88291e+04 1.12570e+06 2.93670e+02 2.19556e+02 Constr. rmsd 3.00309e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31905999 vol min/aver 0.312! load imb.: force 10.3% pme mesh/force 1.125 Step Time 31906000 63812.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62218e+03 2.44670e+04 1.81764e+04 1.80397e+02 3.49595e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61015e+04 -1.69540e+03 -2.59423e+05 6.36828e+02 -1.43438e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60733e+04 -8.73651e+04 1.12590e+06 3.00137e+02 4.79420e+02 Constr. rmsd 3.00077e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31906999 vol min/aver 0.302! load imb.: force 10.6% pme mesh/force 1.072 Step Time 31907000 63814.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62361e+03 2.47277e+04 1.79950e+04 1.81412e+02 3.37263e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59429e+04 -2.39266e+03 -2.58523e+05 6.09249e+02 -1.43463e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56964e+04 -8.77668e+04 1.12582e+06 2.98119e+02 -6.79528e+01 Constr. rmsd 3.01002e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31907999 vol min/aver 0.344! load imb.: force 8.4% pme mesh/force 1.071 Step Time 31908000 63816.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58924e+03 2.46324e+04 1.79166e+04 1.88369e+02 3.30079e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60092e+04 -1.55138e+03 -2.59212e+05 6.15209e+02 -1.43512e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59074e+04 -8.76043e+04 1.12579e+06 2.99249e+02 -3.94631e+02 Constr. rmsd 3.05594e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31908999 vol min/aver 0.345! load imb.: force 9.3% pme mesh/force 1.095 Step Time 31909000 63818.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42871e+03 2.41851e+04 1.78967e+04 1.76810e+02 3.39155e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62941e+04 -1.86511e+03 -2.59515e+05 5.99908e+02 -1.44407e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54331e+04 -8.89738e+04 1.12578e+06 2.96710e+02 1.87391e+02 Constr. rmsd 3.01842e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31909999 vol min/aver 0.343! load imb.: force 10.4% pme mesh/force 1.086 Step Time 31910000 63820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52802e+03 2.44674e+04 1.79150e+04 2.42883e+02 3.32757e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60911e+04 -2.03138e+03 -2.59562e+05 6.38450e+02 -1.44383e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54562e+04 -8.89267e+04 1.12584e+06 2.96834e+02 -3.99315e+02 Constr. rmsd 2.98070e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31910999 vol min/aver 0.354! load imb.: force 9.9% pme mesh/force 1.092 Step Time 31911000 63822.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37618e+03 2.40981e+04 1.81190e+04 2.05400e+02 3.46669e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60740e+04 -1.73615e+03 -2.59004e+05 6.22321e+02 -1.43779e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58862e+04 -8.78926e+04 1.12598e+06 2.99135e+02 3.77675e+02 Constr. rmsd 3.04658e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31911999 vol min/aver 0.361! load imb.: force 12.5% pme mesh/force 1.080 Step Time 31912000 63824.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42690e+03 2.47144e+04 1.81375e+04 2.03653e+02 3.36244e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59209e+04 -2.48576e+03 -2.58240e+05 6.56823e+02 -1.43303e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54921e+04 -8.78109e+04 1.12618e+06 2.97026e+02 -1.45711e+02 Constr. rmsd 3.09619e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31912999 vol min/aver 0.333! load imb.: force 10.7% pme mesh/force 1.130 Step Time 31913000 63826.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55242e+03 2.46479e+04 1.80723e+04 1.58943e+02 3.45667e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61905e+04 -2.04551e+03 -2.58670e+05 6.19237e+02 -1.43018e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60573e+04 -8.69605e+04 1.12616e+06 3.00051e+02 1.33555e+02 Constr. rmsd 3.00508e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31913999 vol min/aver 0.354! load imb.: force 9.7% pme mesh/force 1.052 Step Time 31914000 63828.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46563e+03 2.43243e+04 1.78218e+04 2.17621e+02 3.40260e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60059e+04 -1.28145e+03 -2.59929e+05 6.10502e+02 -1.44362e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52324e+04 -8.91294e+04 1.12623e+06 2.95635e+02 1.73707e+02 Constr. rmsd 3.05754e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31914999 vol min/aver 0.351! load imb.: force 7.6% pme mesh/force 1.094 Step Time 31915000 63830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35653e+03 2.43102e+04 1.80009e+04 1.72645e+02 3.37993e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61523e+04 -1.88689e+03 -2.59887e+05 6.06505e+02 -1.44795e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48396e+04 -8.99551e+04 1.12621e+06 2.93533e+02 9.25039e+01 Constr. rmsd 3.05808e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31915999 vol min/aver 0.339! load imb.: force 10.5% pme mesh/force 1.077 Step Time 31916000 63832.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61627e+03 2.44598e+04 1.79137e+04 1.88534e+02 3.40710e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62078e+04 -2.31327e+03 -2.58798e+05 6.67421e+02 -1.43650e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52504e+04 -8.83999e+04 1.12624e+06 2.95732e+02 2.27081e+02 Constr. rmsd 3.06508e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31916999 vol min/aver 0.343! load imb.: force 8.3% pme mesh/force 1.105 Step Time 31917000 63834.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49411e+03 2.43031e+04 1.78084e+04 1.48511e+02 3.38678e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62323e+04 -2.32403e+03 -2.59147e+05 6.20151e+02 -1.44478e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53538e+04 -8.91237e+04 1.12627e+06 2.96286e+02 -2.26567e+02 Constr. rmsd 3.08287e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31917999 vol min/aver 0.341! load imb.: force 16.3% pme mesh/force 1.080 Step Time 31918000 63836.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51518e+03 2.39697e+04 1.79647e+04 1.68334e+02 3.42944e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63619e+04 -2.60746e+03 -2.57995e+05 5.48637e+02 -1.43644e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53144e+04 -8.83300e+04 1.12637e+06 2.96074e+02 -4.03211e+02 Constr. rmsd 3.03121e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31918999 vol min/aver 0.340! load imb.: force 9.0% pme mesh/force 1.045 Step Time 31919000 63838.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43596e+03 2.44766e+04 1.77974e+04 1.75690e+02 3.39430e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63678e+04 -1.72613e+03 -2.59953e+05 6.22989e+02 -1.44408e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50568e+04 -8.93511e+04 1.12656e+06 2.94696e+02 3.49702e+02 Constr. rmsd 3.04138e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31919999 vol min/aver 0.341! load imb.: force 11.3% pme mesh/force 1.082 Step Time 31920000 63840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43947e+03 2.42567e+04 1.77705e+04 1.82167e+02 3.36369e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64320e+04 -2.38587e+03 -2.59291e+05 5.66325e+02 -1.44666e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56893e+04 -8.89764e+04 1.12659e+06 2.98081e+02 2.22346e+02 Constr. rmsd 2.97504e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31920999 vol min/aver 0.332! load imb.: force 8.4% pme mesh/force 1.091 Step Time 31921000 63842.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39438e+03 2.44696e+04 1.78356e+04 2.22535e+02 3.43583e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63746e+04 -2.22746e+03 -2.59541e+05 5.90135e+02 -1.44445e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47675e+04 -8.96779e+04 1.12672e+06 2.93147e+02 3.53453e+02 Constr. rmsd 2.96088e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31921999 vol min/aver 0.341! load imb.: force 8.5% pme mesh/force 1.072 Step Time 31922000 63844.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27984e+03 2.42907e+04 1.79181e+04 1.64527e+02 3.37215e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62340e+04 -1.61720e+03 -2.60175e+05 6.28269e+02 -1.44905e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52005e+04 -8.97043e+04 1.12665e+06 2.95465e+02 4.55738e+02 Constr. rmsd 2.93813e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31922999 vol min/aver 0.336! load imb.: force 8.5% pme mesh/force 1.102 Step Time 31923000 63846.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27915e+03 2.39110e+04 1.79758e+04 1.87869e+02 3.46178e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65297e+04 -1.51857e+03 -2.60762e+05 5.97282e+02 -1.45338e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51325e+04 -9.02058e+04 1.12673e+06 2.95101e+02 6.50001e+02 Constr. rmsd 3.02426e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31923999 vol min/aver 0.335! load imb.: force 11.0% pme mesh/force 1.127 Step Time 31924000 63848.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60065e+03 2.43521e+04 1.77280e+04 1.97743e+02 3.32661e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62480e+04 -2.73186e+03 -2.59375e+05 6.17395e+02 -1.45036e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42169e+04 -9.08194e+04 1.12680e+06 2.90200e+02 -2.83310e+01 Constr. rmsd 3.00879e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31924999 vol min/aver 0.331! load imb.: force 8.6% pme mesh/force 1.111 Step Time 31925000 63850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42011e+03 2.45970e+04 1.79088e+04 1.98299e+02 3.45534e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62551e+04 -2.04556e+03 -2.59412e+05 5.89724e+02 -1.44033e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52525e+04 -8.87805e+04 1.12674e+06 2.95743e+02 5.75508e+02 Constr. rmsd 2.97389e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31925999 vol min/aver 0.344! load imb.: force 9.6% pme mesh/force 1.107 Step Time 31926000 63852.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52259e+03 2.43952e+04 1.80330e+04 1.65290e+02 3.35577e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63547e+04 -2.95681e+03 -2.58773e+05 6.34670e+02 -1.44269e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56171e+04 -8.86514e+04 1.12674e+06 2.97695e+02 -2.47656e+02 Constr. rmsd 3.03111e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31926999 vol min/aver 0.333! load imb.: force 9.5% pme mesh/force 1.098 Step Time 31927000 63854.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57665e+03 2.45687e+04 1.79217e+04 2.14736e+02 3.35320e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62274e+04 -2.51145e+03 -2.59189e+05 5.80383e+02 -1.44258e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56438e+04 -8.86143e+04 1.12679e+06 2.97837e+02 -2.77843e+02 Constr. rmsd 3.05414e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31927999 vol min/aver 0.329! load imb.: force 11.4% pme mesh/force 1.084 Step Time 31928000 63856.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40078e+03 2.38134e+04 1.77606e+04 2.00189e+02 3.53396e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62632e+04 -1.93088e+03 -2.59080e+05 6.55358e+02 -1.44383e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55186e+04 -8.88648e+04 1.12668e+06 2.97167e+02 2.78283e+02 Constr. rmsd 2.90441e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31928999 vol min/aver 0.316! load imb.: force 10.6% pme mesh/force 1.071 Step Time 31929000 63858.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58387e+03 2.43628e+04 1.78291e+04 1.74646e+02 3.35139e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63792e+04 -2.67951e+03 -2.58596e+05 6.07389e+02 -1.43987e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55549e+04 -8.84319e+04 1.12678e+06 2.97362e+02 -5.85848e+02 Constr. rmsd 2.98678e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31929999 vol min/aver 0.319! load imb.: force 11.1% pme mesh/force 1.078 Step Time 31930000 63860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44050e+03 2.46796e+04 1.78777e+04 1.96106e+02 3.36495e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61575e+04 -2.59618e+03 -2.58367e+05 6.73349e+02 -1.43573e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48506e+04 -8.87225e+04 1.12689e+06 2.93592e+02 1.37598e+02 Constr. rmsd 3.01587e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31930999 vol min/aver 0.331! load imb.: force 11.7% pme mesh/force 1.091 Step Time 31931000 63862.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68229e+03 2.44956e+04 1.80749e+04 1.85000e+02 3.42644e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62760e+04 -1.78098e+03 -2.59292e+05 6.34489e+02 -1.43298e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59000e+04 -8.73980e+04 1.12695e+06 2.99209e+02 1.94469e+02 Constr. rmsd 3.02859e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31931999 vol min/aver 0.345! load imb.: force 10.5% pme mesh/force 1.132 Step Time 31932000 63864.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53492e+03 2.42997e+04 1.80331e+04 2.13318e+02 3.41961e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61725e+04 -2.02174e+03 -2.58964e+05 6.17605e+02 -1.43695e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54725e+04 -8.82228e+04 1.12691e+06 2.96921e+02 -1.71842e+02 Constr. rmsd 2.90037e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31932999 vol min/aver 0.337! load imb.: force 10.8% pme mesh/force 1.106 Step Time 31933000 63866.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50917e+03 2.45667e+04 1.79105e+04 1.85840e+02 3.48254e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61681e+04 -1.98152e+03 -2.59141e+05 6.33581e+02 -1.43666e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50127e+04 -8.86533e+04 1.12717e+06 2.94460e+02 3.46722e+02 Constr. rmsd 2.99762e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31933999 vol min/aver 0.333! load imb.: force 11.8% pme mesh/force 1.099 Step Time 31934000 63868.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35764e+03 2.43381e+04 1.82165e+04 1.94265e+02 3.45126e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63916e+04 -2.52068e+03 -2.59093e+05 5.93651e+02 -1.44071e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58424e+04 -8.82284e+04 1.12706e+06 2.98901e+02 1.65941e+02 Constr. rmsd 2.96713e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31934999 vol min/aver 0.329! load imb.: force 10.9% pme mesh/force 1.124 Step Time 31935000 63870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44089e+03 2.43765e+04 1.79883e+04 1.92354e+02 3.49464e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64045e+04 -1.46891e+03 -2.59872e+05 5.91054e+02 -1.43853e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47663e+04 -8.90863e+04 1.12708e+06 2.93141e+02 4.61792e+02 Constr. rmsd 2.88270e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31935999 vol min/aver 0.342! load imb.: force 8.2% pme mesh/force 1.073 Step Time 31936000 63872.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44665e+03 2.41282e+04 1.77860e+04 1.74328e+02 3.43575e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64173e+04 -2.30563e+03 -2.59517e+05 5.84055e+02 -1.44850e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44328e+04 -9.04175e+04 1.12707e+06 2.91355e+02 -7.40577e+01 Constr. rmsd 2.89834e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31936999 vol min/aver 0.349! load imb.: force 10.1% pme mesh/force 1.104 Step Time 31937000 63874.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37216e+03 2.42242e+04 1.77833e+04 1.95398e+02 3.35246e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62658e+04 -2.39931e+03 -2.58869e+05 5.95233e+02 -1.44479e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.40860e+04 -9.03933e+04 1.12707e+06 2.89499e+02 -1.82386e+02 Constr. rmsd 2.86737e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31937999 vol min/aver 0.330! load imb.: force 10.9% pme mesh/force 1.046 Step Time 31938000 63876.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40842e+03 2.44388e+04 1.77160e+04 1.66198e+02 3.37372e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63856e+04 -1.73853e+03 -2.59742e+05 5.82761e+02 -1.44409e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50399e+04 -8.93694e+04 1.12720e+06 2.94605e+02 1.36305e+02 Constr. rmsd 3.02755e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31938999 vol min/aver 0.341! load imb.: force 11.7% pme mesh/force 1.080 Step Time 31939000 63878.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37871e+03 2.40365e+04 1.79616e+04 1.87588e+02 3.32601e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61854e+04 -2.06757e+03 -2.59036e+05 6.13727e+02 -1.44414e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56517e+04 -8.87624e+04 1.12720e+06 2.97880e+02 -1.90614e+02 Constr. rmsd 2.89608e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31939999 vol min/aver 0.343! load imb.: force 12.2% pme mesh/force 1.079 Step Time 31940000 63880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41865e+03 2.45337e+04 1.79155e+04 1.87135e+02 3.42572e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62425e+04 -2.43320e+03 -2.58758e+05 5.98082e+02 -1.43870e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50315e+04 -8.88381e+04 1.12720e+06 2.94560e+02 -2.50552e+02 Constr. rmsd 3.05171e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31940999 vol min/aver 0.357! load imb.: force 21.6% pme mesh/force 1.007 Step Time 31941000 63882.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58804e+03 2.44238e+04 1.80182e+04 1.92262e+02 3.38005e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60711e+04 -2.19100e+03 -2.58687e+05 6.16559e+02 -1.43588e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56873e+04 -8.79007e+04 1.12724e+06 2.98070e+02 4.55388e+01 Constr. rmsd 3.04952e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31941999 vol min/aver 0.354! load imb.: force 10.1% pme mesh/force 1.098 Step Time 31942000 63884.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44256e+03 2.42898e+04 1.78629e+04 1.70910e+02 3.35910e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62479e+04 -1.81101e+03 -2.58636e+05 5.95483e+02 -1.43478e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63400e+04 -8.71382e+04 1.12717e+06 3.01564e+02 -3.04191e+01 Constr. rmsd 3.14114e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31942999 vol min/aver 0.339! load imb.: force 9.6% pme mesh/force 1.164 Step Time 31943000 63886.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54065e+03 2.44532e+04 1.79485e+04 1.83429e+02 3.41111e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61705e+04 -1.95118e+03 -2.59000e+05 5.92518e+02 -1.43651e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53242e+04 -8.83271e+04 1.12729e+06 2.96127e+02 4.99308e+02 Constr. rmsd 2.85570e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31943999 vol min/aver 0.340! load imb.: force 10.5% pme mesh/force 1.119 Step Time 31944000 63888.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57255e+03 2.44087e+04 1.80245e+04 1.92493e+02 3.40015e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63106e+04 -1.80588e+03 -2.58435e+05 6.37022e+02 -1.42695e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57747e+04 -8.69201e+04 1.12714e+06 2.98538e+02 -6.48819e+01 Constr. rmsd 3.13844e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31944999 vol min/aver 0.334! load imb.: force 8.9% pme mesh/force 1.169 Step Time 31945000 63890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43836e+03 2.49252e+04 1.80976e+04 2.03626e+02 3.35007e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62733e+04 -1.76617e+03 -2.59301e+05 6.18591e+02 -1.43160e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58224e+04 -8.73378e+04 1.12729e+06 2.98794e+02 -1.49120e+02 Constr. rmsd 3.04442e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31945999 vol min/aver 0.328! load imb.: force 12.4% pme mesh/force 1.157 Step Time 31946000 63892.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58765e+03 2.48054e+04 1.79580e+04 2.17185e+02 3.39855e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63871e+04 -2.77774e+03 -2.57919e+05 6.41995e+02 -1.42701e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52012e+04 -8.74999e+04 1.12740e+06 2.95469e+02 -4.37373e+02 Constr. rmsd 3.08036e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31946999 vol min/aver 0.340! load imb.: force 11.1% pme mesh/force 1.139 Step Time 31947000 63894.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42859e+03 2.44367e+04 1.78147e+04 1.74331e+02 3.37864e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61690e+04 -1.89660e+03 -2.59355e+05 6.41884e+02 -1.44207e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54660e+04 -8.87415e+04 1.12748e+06 2.96886e+02 4.68819e+02 Constr. rmsd 2.93785e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31947999 vol min/aver 0.344! load imb.: force 12.2% pme mesh/force 1.133 Step Time 31948000 63896.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61662e+03 2.45796e+04 1.80598e+04 1.41658e+02 3.42142e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63727e+04 -1.92907e+03 -2.58687e+05 6.07440e+02 -1.42816e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58016e+04 -8.70149e+04 1.12745e+06 2.98682e+02 4.05178e+02 Constr. rmsd 2.99201e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31948999 vol min/aver 0.351! load imb.: force 9.9% pme mesh/force 1.122 Step Time 31949000 63898.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39959e+03 2.44770e+04 1.80419e+04 2.04869e+02 3.44236e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61554e+04 -2.28380e+03 -2.58801e+05 5.85926e+02 -1.43777e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56794e+04 -8.80981e+04 1.12742e+06 2.98028e+02 -1.88942e+02 Constr. rmsd 3.10722e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31949999 vol min/aver 0.361! load imb.: force 12.9% pme mesh/force 1.132 Step Time 31950000 63900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39489e+03 2.45536e+04 1.77647e+04 1.62940e+02 3.50551e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62714e+04 -2.79881e+03 -2.58524e+05 5.72913e+02 -1.44097e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56963e+04 -8.84002e+04 1.12758e+06 2.98119e+02 3.16043e+02 Constr. rmsd 3.05516e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31950999 vol min/aver 0.347! load imb.: force 8.1% pme mesh/force 1.102 Step Time 31951000 63902.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62565e+03 2.43624e+04 1.79093e+04 1.93425e+02 3.48777e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60893e+04 -2.10509e+03 -2.58892e+05 5.90645e+02 -1.43739e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52499e+04 -8.84891e+04 1.12748e+06 2.95729e+02 2.08380e+01 Constr. rmsd 3.00837e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31951999 vol min/aver 0.346! load imb.: force 9.8% pme mesh/force 1.097 Step Time 31952000 63904.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54443e+03 2.46615e+04 1.79661e+04 1.83154e+02 3.30057e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61459e+04 -2.19747e+03 -2.58353e+05 5.94781e+02 -1.43154e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54497e+04 -8.77045e+04 1.12745e+06 2.96798e+02 -2.12625e+02 Constr. rmsd 3.04287e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31952999 vol min/aver 0.352! load imb.: force 9.2% pme mesh/force 1.051 Step Time 31953000 63906.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62039e+03 2.44331e+04 1.81726e+04 1.91454e+02 3.35488e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60222e+04 -2.28673e+03 -2.58491e+05 6.64530e+02 -1.43319e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50767e+04 -8.82423e+04 1.12753e+06 2.94802e+02 -6.97308e+02 Constr. rmsd 3.02674e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31953999 vol min/aver 0.348! load imb.: force 7.9% pme mesh/force 1.121 Step Time 31954000 63908.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64672e+03 2.50176e+04 1.79308e+04 1.85587e+02 3.49767e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63107e+04 -2.64727e+03 -2.58587e+05 6.32784e+02 -1.43013e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58903e+04 -8.71224e+04 1.12767e+06 2.99157e+02 -1.12554e+02 Constr. rmsd 2.98989e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31954999 vol min/aver 0.352! load imb.: force 10.2% pme mesh/force 1.085 Step Time 31955000 63910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.16834e+03 2.46651e+04 1.79448e+04 1.73929e+02 3.55631e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61234e+04 -2.17506e+03 -2.58777e+05 6.27551e+02 -1.43693e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57237e+04 -8.79692e+04 1.12784e+06 2.98265e+02 6.35499e+02 Constr. rmsd 3.22007e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31955999 vol min/aver 0.335! load imb.: force 10.7% pme mesh/force 1.122 Step Time 31956000 63912.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.75664e+03 2.38304e+04 1.81020e+04 1.83548e+02 3.52762e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61692e+04 -2.96078e+03 -2.58131e+05 6.50529e+02 -1.43872e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52956e+04 -8.85763e+04 1.12773e+06 2.95974e+02 -4.31987e+01 Constr. rmsd 2.98314e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31956999 vol min/aver 0.332! load imb.: force 10.1% pme mesh/force 1.081 Step Time 31957000 63914.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46797e+03 2.45850e+04 1.79737e+04 2.14044e+02 3.38550e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61694e+04 -1.49991e+03 -2.59593e+05 6.56122e+02 -1.43641e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64434e+04 -8.71975e+04 1.12768e+06 3.02118e+02 2.96720e+02 Constr. rmsd 3.08236e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31957999 vol min/aver 0.337! load imb.: force 10.7% pme mesh/force 1.100 Step Time 31958000 63916.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53286e+03 2.43729e+04 1.79137e+04 1.54093e+02 3.45807e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60621e+04 -1.80393e+03 -2.59618e+05 6.43213e+02 -1.44285e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58975e+04 -8.83872e+04 1.12775e+06 2.99196e+02 4.88941e+02 Constr. rmsd 3.08125e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31958999 vol min/aver 0.341! load imb.: force 10.7% pme mesh/force 1.127 Step Time 31959000 63918.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56989e+03 2.43770e+04 1.79003e+04 1.98563e+02 3.44158e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63744e+04 -2.11376e+03 -2.58832e+05 6.08905e+02 -1.43476e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60328e+04 -8.74427e+04 1.12769e+06 2.99920e+02 -1.49829e+02 Constr. rmsd 3.04698e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31959999 vol min/aver 0.338! load imb.: force 12.1% pme mesh/force 1.093 Step Time 31960000 63920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52542e+03 2.45229e+04 1.76726e+04 2.30307e+02 3.34454e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62944e+04 -1.98174e+03 -2.59516e+05 5.86287e+02 -1.44321e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54964e+04 -8.88245e+04 1.12778e+06 2.97049e+02 -3.56964e+02 Constr. rmsd 2.99872e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31960999 vol min/aver 0.342! load imb.: force 9.1% pme mesh/force 1.088 Step Time 31961000 63922.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29392e+03 2.43966e+04 1.80127e+04 2.13283e+02 3.42423e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62891e+04 -2.13278e+03 -2.58605e+05 6.11241e+02 -1.43496e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52561e+04 -8.82402e+04 1.12776e+06 2.95763e+02 -8.05351e+01 Constr. rmsd 2.99506e-06 DD step 31961999 vol min/aver 0.346 load imb.: force 14.2% pme mesh/force 1.026 Step Time 31962000 63924.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47401e+03 2.42597e+04 1.79959e+04 1.67672e+02 3.40995e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61791e+04 -1.18240e+03 -2.60448e+05 6.16448e+02 -1.44527e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47691e+04 -8.97581e+04 1.12774e+06 2.93156e+02 -1.47760e+02 Constr. rmsd 2.95367e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31962999 vol min/aver 0.357! load imb.: force 11.3% pme mesh/force 1.077 Step Time 31963000 63926.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47315e+03 2.40519e+04 1.75906e+04 1.85446e+02 3.32505e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62141e+04 -2.43694e+03 -2.59117e+05 6.00590e+02 -1.45113e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53414e+04 -8.97715e+04 1.12782e+06 2.96219e+02 -5.36111e+02 Constr. rmsd 2.96065e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31963999 vol min/aver 0.345! load imb.: force 8.2% pme mesh/force 1.082 Step Time 31964000 63928.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62439e+03 2.44563e+04 1.78578e+04 2.00954e+02 3.59791e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64967e+04 -2.12259e+03 -2.58862e+05 6.34160e+02 -1.43117e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56366e+04 -8.74800e+04 1.12797e+06 2.97799e+02 1.07435e+02 Constr. rmsd 3.00679e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31964999 vol min/aver 0.343! load imb.: force 9.1% pme mesh/force 1.091 Step Time 31965000 63930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51677e+03 2.43004e+04 1.79238e+04 1.72462e+02 3.45911e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64123e+04 -2.12110e+03 -2.59665e+05 6.52437e+02 -1.44349e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62193e+04 -8.81298e+04 1.12826e+06 3.00918e+02 1.62768e+00 Constr. rmsd 3.01751e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31965999 vol min/aver 0.345! load imb.: force 11.4% pme mesh/force 1.103 Step Time 31966000 63932.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58868e+03 2.42819e+04 1.79606e+04 2.00149e+02 3.36425e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61900e+04 -2.77917e+03 -2.58544e+05 6.02042e+02 -1.44136e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54923e+04 -8.86437e+04 1.12828e+06 2.97027e+02 -2.85449e+02 Constr. rmsd 3.02643e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31966999 vol min/aver 0.338! load imb.: force 11.3% pme mesh/force 1.063 Step Time 31967000 63934.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21193e+03 2.44636e+04 1.77779e+04 1.73889e+02 3.45965e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62985e+04 -2.38961e+03 -2.59318e+05 6.13453e+02 -1.44709e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53853e+04 -8.93237e+04 1.12839e+06 2.96454e+02 -1.65071e+02 Constr. rmsd 3.02703e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31967999 vol min/aver 0.330! load imb.: force 11.0% pme mesh/force 1.088 Step Time 31968000 63936.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53038e+03 2.44104e+04 1.79520e+04 1.86013e+02 3.42618e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62241e+04 -2.53049e+03 -2.58803e+05 6.21720e+02 -1.43983e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51474e+04 -8.88356e+04 1.12834e+06 2.95181e+02 -9.24695e+01 Constr. rmsd 2.96515e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31968999 vol min/aver 0.358! load imb.: force 8.3% pme mesh/force 1.103 Step Time 31969000 63938.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52639e+03 2.40367e+04 1.79020e+04 1.62750e+02 3.44308e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64168e+04 -2.17716e+03 -2.59872e+05 6.04303e+02 -1.44957e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54871e+04 -8.94700e+04 1.12835e+06 2.96999e+02 -3.02718e+02 Constr. rmsd 3.02550e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31969999 vol min/aver 0.345! load imb.: force 14.7% pme mesh/force 1.076 Step Time 31970000 63940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52159e+03 2.42625e+04 1.78070e+04 1.76442e+02 3.49077e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64236e+04 -2.38443e+03 -2.59258e+05 6.05719e+02 -1.44355e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58289e+04 -8.85263e+04 1.12840e+06 2.98828e+02 2.86501e+02 Constr. rmsd 3.01385e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31970999 vol min/aver 0.358! load imb.: force 11.4% pme mesh/force 1.102 Step Time 31971000 63942.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55154e+03 2.46767e+04 1.79007e+04 2.26899e+02 3.41537e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61648e+04 -2.21436e+03 -2.58215e+05 6.13490e+02 -1.42880e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56532e+04 -8.72265e+04 1.12829e+06 2.97888e+02 5.16724e+02 Constr. rmsd 3.18424e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31971999 vol min/aver 0.349! load imb.: force 12.2% pme mesh/force 1.106 Step Time 31972000 63944.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38699e+03 2.43810e+04 1.76840e+04 1.91303e+02 3.40101e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60887e+04 -2.08108e+03 -2.58732e+05 6.31713e+02 -1.44048e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58634e+04 -8.81847e+04 1.12831e+06 2.99013e+02 5.23018e+01 Constr. rmsd 2.98801e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31972999 vol min/aver 0.347! load imb.: force 9.6% pme mesh/force 1.091 Step Time 31973000 63946.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63495e+03 2.42732e+04 1.78317e+04 1.82028e+02 3.38547e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65537e+04 -2.28555e+03 -2.58385e+05 5.99291e+02 -1.43211e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56475e+04 -8.75630e+04 1.12834e+06 2.97858e+02 1.30902e+02 Constr. rmsd 2.97866e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31973999 vol min/aver 0.340! load imb.: force 12.0% pme mesh/force 1.127 Step Time 31974000 63948.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49732e+03 2.42411e+04 1.77881e+04 2.06624e+02 3.50293e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65119e+04 -1.98822e+03 -2.59907e+05 6.38492e+02 -1.44509e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56748e+04 -8.88338e+04 1.12838e+06 2.98004e+02 2.58517e+02 Constr. rmsd 2.90946e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31974999 vol min/aver 0.352! load imb.: force 12.6% pme mesh/force 1.116 Step Time 31975000 63950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44190e+03 2.44126e+04 1.78069e+04 2.12294e+02 3.44643e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64304e+04 -2.27988e+03 -2.58979e+05 6.65728e+02 -1.43842e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53490e+04 -8.84933e+04 1.12843e+06 2.96259e+02 -1.27669e+02 Constr. rmsd 2.95949e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31975999 vol min/aver 0.362! load imb.: force 10.5% pme mesh/force 1.108 Step Time 31976000 63952.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55886e+03 2.45796e+04 1.77985e+04 1.82821e+02 3.29385e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63469e+04 -2.48642e+03 -2.58313e+05 6.14260e+02 -1.43425e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54744e+04 -8.79503e+04 1.12839e+06 2.96931e+02 -6.12319e+02 Constr. rmsd 3.11379e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31976999 vol min/aver 0.354! load imb.: force 12.1% pme mesh/force 1.091 Step Time 31977000 63954.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51468e+03 2.43913e+04 1.77000e+04 1.50437e+02 3.35486e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63886e+04 -2.72162e+03 -2.58953e+05 6.75813e+02 -1.44499e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54275e+04 -8.90717e+04 1.12834e+06 2.96680e+02 -3.41949e+02 Constr. rmsd 2.91085e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31977999 vol min/aver 0.347! load imb.: force 8.7% pme mesh/force 1.091 Step Time 31978000 63956.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51788e+03 2.43717e+04 1.78965e+04 1.83420e+02 3.44642e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64709e+04 -2.39877e+03 -2.58882e+05 6.22038e+02 -1.43772e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48847e+04 -8.88873e+04 1.12843e+06 2.93774e+02 -3.59695e+02 Constr. rmsd 2.87458e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31978999 vol min/aver 0.352! load imb.: force 10.4% pme mesh/force 1.066 Step Time 31979000 63958.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29959e+03 2.43712e+04 1.79791e+04 1.71709e+02 3.44243e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65905e+04 -2.22486e+03 -2.59850e+05 6.29817e+02 -1.44590e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52199e+04 -8.93701e+04 1.12864e+06 2.95569e+02 -8.09091e+01 Constr. rmsd 3.09163e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31979999 vol min/aver 0.350! load imb.: force 14.7% pme mesh/force 1.089 Step Time 31980000 63960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46682e+03 2.43031e+04 1.78617e+04 1.60364e+02 3.43978e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62716e+04 -1.88920e+03 -2.59532e+05 6.12005e+02 -1.44306e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52106e+04 -8.90952e+04 1.12867e+06 2.95519e+02 1.16010e+02 Constr. rmsd 3.02767e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31980999 vol min/aver 0.337! load imb.: force 10.2% pme mesh/force 1.097 Step Time 31981000 63962.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39348e+03 2.45001e+04 1.77195e+04 1.80729e+02 3.42584e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64000e+04 -2.11006e+03 -2.59312e+05 6.28781e+02 -1.44174e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52850e+04 -8.88889e+04 1.12866e+06 2.95917e+02 -1.70061e+02 Constr. rmsd 2.89396e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31981999 vol min/aver 0.350! load imb.: force 8.8% pme mesh/force 1.082 Step Time 31982000 63964.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45133e+03 2.44948e+04 1.78948e+04 1.78425e+02 3.37883e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62640e+04 -1.44995e+03 -2.59655e+05 6.03981e+02 -1.43839e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53307e+04 -8.85082e+04 1.12854e+06 2.96162e+02 -2.31147e+02 Constr. rmsd 2.97066e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31982999 vol min/aver 0.357! load imb.: force 11.8% pme mesh/force 1.104 Step Time 31983000 63966.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66484e+03 2.44024e+04 1.78156e+04 1.89745e+02 3.42823e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63480e+04 -2.44906e+03 -2.58351e+05 6.03771e+02 -1.43348e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56683e+04 -8.76795e+04 1.12864e+06 2.97969e+02 9.03588e+01 Constr. rmsd 2.93414e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31983999 vol min/aver 0.358! load imb.: force 9.1% pme mesh/force 1.091 Step Time 31984000 63968.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38874e+03 2.39757e+04 1.76986e+04 2.01671e+02 3.39263e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64529e+04 -1.69101e+03 -2.59292e+05 5.99755e+02 -1.44273e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57104e+04 -8.85628e+04 1.12877e+06 2.98194e+02 2.20539e+02 Constr. rmsd 3.04994e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31984999 vol min/aver 0.361! load imb.: force 8.8% pme mesh/force 1.065 Step Time 31985000 63970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50049e+03 2.42887e+04 1.79171e+04 2.02765e+02 3.51995e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63746e+04 -1.59809e+03 -2.59086e+05 6.33205e+02 -1.43247e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56244e+04 -8.76231e+04 1.12893e+06 2.97734e+02 4.17645e+02 Constr. rmsd 2.94081e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31985999 vol min/aver 0.352! load imb.: force 12.9% pme mesh/force 1.100 Step Time 31986000 63972.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47336e+03 2.43843e+04 1.80448e+04 1.80539e+02 3.53101e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63873e+04 -1.34684e+03 -2.60433e+05 5.78462e+02 -1.44200e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54516e+04 -8.87484e+04 1.12903e+06 2.96809e+02 2.61055e+02 Constr. rmsd 2.87509e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31986999 vol min/aver 0.348! load imb.: force 10.1% pme mesh/force 1.084 Step Time 31987000 63974.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49549e+03 2.48651e+04 1.79398e+04 1.86401e+02 3.36983e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59947e+04 -1.82285e+03 -2.59897e+05 6.21030e+02 -1.44247e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51687e+04 -8.90788e+04 1.12927e+06 2.95294e+02 -3.67926e+01 Constr. rmsd 2.96005e-06 DD step 31987999 vol min/aver 0.380 load imb.: force 18.1% pme mesh/force 1.067 Step Time 31988000 63976.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53770e+03 2.42476e+04 1.78927e+04 2.16842e+02 3.46640e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61732e+04 -1.90934e+03 -2.59452e+05 6.32898e+02 -1.44194e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60629e+04 -8.81311e+04 1.12926e+06 3.00081e+02 1.41485e+02 Constr. rmsd 2.99727e-06 DD step 31988999 vol min/aver 0.358 load imb.: force 9.9% pme mesh/force 1.101 Step Time 31989000 63978.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55262e+03 2.43638e+04 1.81025e+04 1.45817e+02 3.45289e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60709e+04 -2.12683e+03 -2.59385e+05 6.58463e+02 -1.44164e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59254e+04 -8.82391e+04 1.12921e+06 2.99345e+02 3.54932e+02 Constr. rmsd 3.04869e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31989999 vol min/aver 0.357! load imb.: force 9.9% pme mesh/force 1.088 Step Time 31990000 63980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50155e+03 2.44313e+04 1.79440e+04 1.47676e+02 3.62974e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64874e+04 -2.07839e+03 -2.59843e+05 6.21430e+02 -1.44158e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60690e+04 -8.80890e+04 1.12927e+06 3.00114e+02 5.37136e+02 Constr. rmsd 2.95149e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31990999 vol min/aver 0.354! load imb.: force 10.0% pme mesh/force 1.095 Step Time 31991000 63982.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60513e+03 2.45070e+04 1.79851e+04 1.50133e+02 3.49069e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63038e+04 -1.89165e+03 -2.59901e+05 6.08554e+02 -1.44142e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53717e+04 -8.87705e+04 1.12936e+06 2.96381e+02 3.15190e+02 Constr. rmsd 2.99756e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31991999 vol min/aver 0.359! load imb.: force 13.7% pme mesh/force 1.106 Step Time 31992000 63984.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44990e+03 2.40302e+04 1.78284e+04 1.75582e+02 3.45455e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62746e+04 -2.30544e+03 -2.59756e+05 6.14255e+02 -1.45234e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52194e+04 -9.00150e+04 1.12926e+06 2.95566e+02 -1.59582e+02 Constr. rmsd 2.98586e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31992999 vol min/aver 0.351! load imb.: force 9.9% pme mesh/force 1.116 Step Time 31993000 63986.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56833e+03 2.45497e+04 1.78410e+04 1.89227e+02 3.38743e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61605e+04 -2.18994e+03 -2.59625e+05 6.25715e+02 -1.44493e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51883e+04 -8.93050e+04 1.12928e+06 2.95399e+02 -1.11713e+02 Constr. rmsd 3.10852e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 31993999 vol min/aver 0.352! load imb.: force 13.2% pme mesh/force 1.062 Step Time 31994000 63988.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37663e+03 2.44227e+04 1.80084e+04 1.83785e+02 3.38029e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62405e+04 -2.17272e+03 -2.59178e+05 6.45809e+02 -1.44093e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57050e+04 -8.83876e+04 1.12928e+06 2.98165e+02 4.26626e+02 Constr. rmsd 3.15822e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31994999 vol min/aver 0.353! load imb.: force 10.6% pme mesh/force 1.063 Step Time 31995000 63990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59120e+03 2.47229e+04 1.79354e+04 1.72243e+02 3.40020e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62518e+04 -1.93870e+03 -2.59152e+05 6.20170e+02 -1.43397e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60243e+04 -8.73723e+04 1.12945e+06 2.99874e+02 4.22005e+02 Constr. rmsd 3.05802e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31995999 vol min/aver 0.348! load imb.: force 12.8% pme mesh/force 1.075 Step Time 31996000 63992.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49623e+03 2.46176e+04 1.78886e+04 1.78813e+02 3.40397e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62572e+04 -2.62724e+03 -2.58994e+05 6.48070e+02 -1.44131e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58375e+04 -8.82936e+04 1.12947e+06 2.98874e+02 3.28697e+02 Constr. rmsd 3.06481e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31996999 vol min/aver 0.353! load imb.: force 7.4% pme mesh/force 1.100 Step Time 31997000 63994.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36361e+03 2.42678e+04 1.77354e+04 1.89919e+02 3.46724e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63340e+04 -2.01469e+03 -2.60386e+05 7.00046e+02 -1.45343e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57247e+04 -8.96185e+04 1.12958e+06 2.98271e+02 1.89407e+02 Constr. rmsd 3.03298e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31997999 vol min/aver 0.362! load imb.: force 9.7% pme mesh/force 1.070 Step Time 31998000 63996.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49850e+03 2.43236e+04 1.79107e+04 1.72836e+02 3.39768e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63852e+04 -2.67250e+03 -2.58655e+05 6.45536e+02 -1.43994e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57077e+04 -8.82862e+04 1.12951e+06 2.98180e+02 -2.17580e+02 Constr. rmsd 2.95669e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31998999 vol min/aver 0.338! load imb.: force 12.1% pme mesh/force 1.055 Step Time 31999000 63998.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37350e+03 2.49414e+04 1.77521e+04 2.17133e+02 3.41455e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63331e+04 -1.78365e+03 -2.59697e+05 6.16703e+02 -1.43832e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54480e+04 -8.83842e+04 1.12948e+06 2.96790e+02 3.37499e+02 Constr. rmsd 2.98239e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31999999 vol min/aver 0.357! load imb.: force 10.6% pme mesh/force 1.074 Step Time 32000000 64000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35586e+03 2.45828e+04 1.78617e+04 1.62700e+02 3.42619e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63986e+04 -1.62409e+03 -2.60132e+05 6.51623e+02 -1.44317e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51863e+04 -8.91306e+04 1.12950e+06 2.95389e+02 2.18834e+02 Constr. rmsd 3.03537e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32000999 vol min/aver 0.357! load imb.: force 11.5% pme mesh/force 1.094 Step Time 32001000 64002.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39670e+03 2.44812e+04 1.76884e+04 1.72761e+02 3.42231e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62709e+04 -2.71366e+03 -2.58632e+05 6.33509e+02 -1.44279e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44376e+04 -8.98419e+04 1.12952e+06 2.91381e+02 -5.75537e+02 Constr. rmsd 3.09363e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32001999 vol min/aver 0.356! load imb.: force 6.7% pme mesh/force 1.105 Step Time 32002000 64004.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40374e+03 2.44001e+04 1.78018e+04 1.81140e+02 3.49327e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63018e+04 -2.17467e+03 -2.59419e+05 6.41647e+02 -1.44370e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50912e+04 -8.92789e+04 1.12967e+06 2.94880e+02 3.98585e+02 Constr. rmsd 2.91180e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32002999 vol min/aver 0.350! load imb.: force 11.2% pme mesh/force 1.088 Step Time 32003000 64006.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39031e+03 2.40327e+04 1.78128e+04 1.94267e+02 3.37099e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61399e+04 -2.30720e+03 -2.59373e+05 5.83356e+02 -1.45156e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54875e+04 -8.96684e+04 1.12958e+06 2.97001e+02 -3.21092e+01 Constr. rmsd 2.95766e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32003999 vol min/aver 0.354! load imb.: force 10.6% pme mesh/force 1.063 Step Time 32004000 64008.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50741e+03 2.43978e+04 1.81078e+04 1.38671e+02 3.51156e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61568e+04 -2.73793e+03 -2.58169e+05 6.37539e+02 -1.43449e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53031e+04 -8.81459e+04 1.12977e+06 2.96014e+02 1.14531e+02 Constr. rmsd 2.97747e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32004999 vol min/aver 0.356! load imb.: force 11.2% pme mesh/force 1.050 Step Time 32005000 64010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45097e+03 2.44410e+04 1.79009e+04 2.21742e+02 3.37508e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61746e+04 -2.19322e+03 -2.58942e+05 6.33796e+02 -1.43937e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52368e+04 -8.87004e+04 1.12976e+06 2.95659e+02 -6.48597e+01 Constr. rmsd 2.94237e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32005999 vol min/aver 0.352! load imb.: force 12.7% pme mesh/force 1.105 Step Time 32006000 64012.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39041e+03 2.46513e+04 1.79499e+04 2.10601e+02 3.35960e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59184e+04 -2.53116e+03 -2.58690e+05 6.34736e+02 -1.44106e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51748e+04 -8.89312e+04 1.12970e+06 2.95327e+02 -8.30475e+01 Constr. rmsd 3.02317e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32006999 vol min/aver 0.346! load imb.: force 9.3% pme mesh/force 1.089 Step Time 32007000 64014.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42233e+03 2.42513e+04 1.78515e+04 1.54105e+02 3.49705e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60823e+04 -1.91259e+03 -2.59855e+05 6.01078e+02 -1.44908e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53788e+04 -8.95295e+04 1.12957e+06 2.96419e+02 -5.54195e+01 Constr. rmsd 2.83665e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32007999 vol min/aver 0.342! load imb.: force 11.9% pme mesh/force 1.070 Step Time 32008000 64016.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40792e+03 2.43441e+04 1.78967e+04 1.72407e+02 3.41354e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60129e+04 -2.57261e+03 -2.58584e+05 6.04727e+02 -1.44305e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45409e+04 -8.97637e+04 1.12952e+06 2.91935e+02 -5.19929e+02 Constr. rmsd 2.91802e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32008999 vol min/aver 0.328! load imb.: force 12.5% pme mesh/force 1.050 Step Time 32009000 64018.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62740e+03 2.43110e+04 1.77400e+04 1.73660e+02 3.38208e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59833e+04 -2.34040e+03 -2.58514e+05 6.27782e+02 -1.44009e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55389e+04 -8.84700e+04 1.12961e+06 2.97276e+02 -5.28231e+02 Constr. rmsd 3.04312e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32009999 vol min/aver 0.359! load imb.: force 16.4% pme mesh/force 1.078 Step Time 32010000 64020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35645e+03 2.46495e+04 1.78743e+04 1.88862e+02 3.37944e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59340e+04 -2.03708e+03 -2.59233e+05 6.41092e+02 -1.44246e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54989e+04 -8.87472e+04 1.12964e+06 2.97062e+02 1.54446e+02 Constr. rmsd 2.98447e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32010999 vol min/aver 0.349! load imb.: force 8.6% pme mesh/force 1.094 Step Time 32011000 64022.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38217e+03 2.41790e+04 1.78430e+04 1.94759e+02 3.44186e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62208e+04 -2.03954e+03 -2.59341e+05 6.11373e+02 -1.44508e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59471e+04 -8.85608e+04 1.12972e+06 2.99461e+02 2.17284e+02 Constr. rmsd 3.12695e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32011999 vol min/aver 0.381! load imb.: force 11.5% pme mesh/force 1.088 Step Time 32012000 64024.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35980e+03 2.44488e+04 1.80311e+04 1.83326e+02 3.39751e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59007e+04 -1.61742e+03 -2.59276e+05 5.99980e+02 -1.43972e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63323e+04 -8.76398e+04 1.12982e+06 3.01523e+02 2.63821e+02 Constr. rmsd 3.11093e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32012999 vol min/aver 0.360! load imb.: force 10.7% pme mesh/force 1.094 Step Time 32013000 64026.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35673e+03 2.46401e+04 1.80758e+04 1.88410e+02 3.39273e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59652e+04 -1.76177e+03 -2.59059e+05 6.10161e+02 -1.43591e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52422e+04 -8.83490e+04 1.12993e+06 2.95688e+02 1.59414e+01 Constr. rmsd 2.95762e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32013999 vol min/aver 0.352! load imb.: force 18.2% pme mesh/force 1.079 Step Time 32014000 64028.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60277e+03 2.46218e+04 1.78839e+04 1.34651e+02 3.39034e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60423e+04 -2.37769e+03 -2.58441e+05 6.48503e+02 -1.43495e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57821e+04 -8.77125e+04 1.12992e+06 2.98578e+02 -3.78113e+02 Constr. rmsd 3.22530e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32014999 vol min/aver 0.368! load imb.: force 26.7% pme mesh/force 0.997 Step Time 32015000 64030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48211e+03 2.42028e+04 1.80814e+04 1.95773e+02 3.45140e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60517e+04 -1.80486e+03 -2.59474e+05 6.34029e+02 -1.44180e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52968e+04 -8.88832e+04 1.12990e+06 2.95980e+02 -2.49164e+02 Constr. rmsd 3.09784e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32015999 vol min/aver 0.341! load imb.: force 13.6% pme mesh/force 1.090 Step Time 32016000 64032.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48873e+03 2.41349e+04 1.79287e+04 1.90814e+02 3.44743e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61564e+04 -1.86976e+03 -2.59968e+05 6.23064e+02 -1.44868e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50624e+04 -8.98057e+04 1.12998e+06 2.94726e+02 1.67147e+02 Constr. rmsd 2.97681e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32016999 vol min/aver 0.353! load imb.: force 11.0% pme mesh/force 1.084 Step Time 32017000 64034.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57443e+03 2.46216e+04 1.80592e+04 1.88974e+02 3.41699e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61351e+04 -2.13100e+03 -2.59107e+05 6.38216e+02 -1.43603e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56898e+04 -8.79136e+04 1.12999e+06 2.98084e+02 -9.08103e+01 Constr. rmsd 2.98429e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32017999 vol min/aver 0.348! load imb.: force 9.4% pme mesh/force 1.032 Step Time 32018000 64036.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49249e+03 2.43934e+04 1.79557e+04 1.79449e+02 3.60349e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62885e+04 -1.94260e+03 -2.59103e+05 6.14859e+02 -1.43518e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55940e+04 -8.79240e+04 1.13005e+06 2.97571e+02 2.85938e+02 Constr. rmsd 3.10886e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32018999 vol min/aver 0.326! load imb.: force 12.1% pme mesh/force 1.073 Step Time 32019000 64038.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63443e+03 2.40451e+04 1.80716e+04 2.07905e+02 3.49237e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62015e+04 -1.46939e+03 -2.59641e+05 6.51889e+02 -1.43805e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60433e+04 -8.77621e+04 1.13002e+06 2.99976e+02 1.56776e+01 Constr. rmsd 3.04158e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32019999 vol min/aver 0.372! load imb.: force 13.4% pme mesh/force 1.132 Step Time 32020000 64040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44638e+03 2.41861e+04 1.79945e+04 1.82528e+02 3.40254e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60090e+04 -2.32831e+03 -2.58407e+05 6.15547e+02 -1.43899e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58830e+04 -8.80161e+04 1.12985e+06 2.99118e+02 -7.91978e+01 Constr. rmsd 3.17276e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32020999 vol min/aver 0.364! load imb.: force 9.9% pme mesh/force 1.076 Step Time 32021000 64042.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49656e+03 2.41987e+04 1.80440e+04 1.77293e+02 3.35004e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62067e+04 -2.55609e+03 -2.58194e+05 6.34922e+02 -1.43642e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53159e+04 -8.83259e+04 1.13002e+06 2.96082e+02 -6.42204e+01 Constr. rmsd 3.19207e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32021999 vol min/aver 0.351! load imb.: force 11.4% pme mesh/force 1.051 Step Time 32022000 64044.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51282e+03 2.40999e+04 1.81810e+04 1.52485e+02 3.55418e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61496e+04 -1.70244e+03 -2.59314e+05 6.26964e+02 -1.43740e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48823e+04 -8.88577e+04 1.12998e+06 2.93761e+02 5.54237e+01 Constr. rmsd 3.09221e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32022999 vol min/aver 0.354! load imb.: force 12.3% pme mesh/force 1.106 Step Time 32023000 64046.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58952e+03 2.42467e+04 1.79939e+04 2.13303e+02 3.48908e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61519e+04 -2.03123e+03 -2.59126e+05 6.03644e+02 -1.43869e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53451e+04 -8.85237e+04 1.13017e+06 2.96239e+02 -1.24583e+02 Constr. rmsd 3.01540e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32023999 vol min/aver 0.346! load imb.: force 12.3% pme mesh/force 1.067 Step Time 32024000 64048.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56131e+03 2.40696e+04 1.80469e+04 1.88340e+02 3.42921e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60692e+04 -2.35961e+03 -2.58561e+05 5.83991e+02 -1.43972e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50521e+04 -8.89204e+04 1.13024e+06 2.94671e+02 1.70017e+02 Constr. rmsd 3.07513e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32024999 vol min/aver 0.339! load imb.: force 10.1% pme mesh/force 1.130 Step Time 32025000 64050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36348e+03 2.38626e+04 1.79276e+04 2.14050e+02 3.49568e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60181e+04 -2.63139e+03 -2.59348e+05 6.05988e+02 -1.45492e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49482e+04 -9.05437e+04 1.13045e+06 2.94114e+02 -3.94142e+01 Constr. rmsd 2.96210e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32025999 vol min/aver 0.346! load imb.: force 9.5% pme mesh/force 1.047 Step Time 32026000 64052.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55642e+03 2.44450e+04 1.80495e+04 1.79845e+02 3.45233e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62508e+04 -1.71929e+03 -2.59542e+05 6.24334e+02 -1.43703e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57209e+04 -8.79825e+04 1.13050e+06 2.98250e+02 9.89138e+01 Constr. rmsd 2.88878e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32026999 vol min/aver 0.364! load imb.: force 12.1% pme mesh/force 1.080 Step Time 32027000 64054.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.73035e+03 2.45738e+04 1.80481e+04 1.97637e+02 3.38144e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61506e+04 -2.55880e+03 -2.58247e+05 6.07293e+02 -1.43117e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60719e+04 -8.70448e+04 1.13053e+06 3.00129e+02 -3.15757e+02 Constr. rmsd 3.02266e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32027999 vol min/aver 0.338! load imb.: force 9.2% pme mesh/force 1.061 Step Time 32028000 64056.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47789e+03 2.46473e+04 1.78273e+04 1.97384e+02 3.38791e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59951e+04 -2.57657e+03 -2.58116e+05 5.81284e+02 -1.43579e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61966e+04 -8.73821e+04 1.13033e+06 3.00797e+02 -1.34497e+02 Constr. rmsd 3.09033e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32028999 vol min/aver 0.338! load imb.: force 12.3% pme mesh/force 1.053 Step Time 32029000 64058.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57290e+03 2.43608e+04 1.79237e+04 1.83114e+02 3.44803e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60648e+04 -1.75648e+03 -2.59341e+05 6.07043e+02 -1.43937e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56735e+04 -8.82639e+04 1.13039e+06 2.97996e+02 -6.58803e+01 Constr. rmsd 2.96126e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32029999 vol min/aver 0.341! load imb.: force 11.9% pme mesh/force 1.033 Step Time 32030000 64060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38345e+03 2.42795e+04 1.80654e+04 1.78567e+02 3.44379e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59554e+04 -2.62709e+03 -2.58489e+05 6.18378e+02 -1.44192e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51575e+04 -8.90346e+04 1.13047e+06 2.95235e+02 -5.28711e+00 Constr. rmsd 2.97921e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32030999 vol min/aver 0.364! load imb.: force 12.1% pme mesh/force 1.062 Step Time 32031000 64062.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48015e+03 2.41964e+04 1.81228e+04 2.01036e+02 3.38007e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58246e+04 -2.65515e+03 -2.58529e+05 6.08857e+02 -1.44370e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49024e+04 -8.94675e+04 1.13059e+06 2.93869e+02 -1.47883e+02 Constr. rmsd 3.05334e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32031999 vol min/aver 0.378! load imb.: force 8.9% pme mesh/force 1.079 Step Time 32032000 64064.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66105e+03 2.39385e+04 1.78873e+04 1.81874e+02 3.45376e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61147e+04 -2.02891e+03 -2.59502e+05 6.14912e+02 -1.44679e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55581e+04 -8.91211e+04 1.13057e+06 2.97379e+02 -1.64151e+02 Constr. rmsd 3.13154e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32032999 vol min/aver 0.349! load imb.: force 11.6% pme mesh/force 1.082 Step Time 32033000 64066.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38833e+03 2.43026e+04 1.78269e+04 2.25567e+02 3.49915e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59756e+04 -2.29871e+03 -2.59476e+05 6.03497e+02 -1.44953e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53562e+04 -8.95966e+04 1.13065e+06 2.96298e+02 1.02325e+02 Constr. rmsd 2.98572e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32033999 vol min/aver 0.364! load imb.: force 9.0% pme mesh/force 1.086 Step Time 32034000 64068.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66685e+03 2.44157e+04 1.79573e+04 2.05951e+02 3.48452e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59792e+04 -1.85947e+03 -2.59091e+05 5.93766e+02 -1.43647e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50932e+04 -8.85536e+04 1.13083e+06 2.94891e+02 1.32549e+02 Constr. rmsd 2.91920e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32034999 vol min/aver 0.362! load imb.: force 11.1% pme mesh/force 1.077 Step Time 32035000 64070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43873e+03 2.42699e+04 1.80398e+04 1.80993e+02 3.41895e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59805e+04 -2.21266e+03 -2.58863e+05 5.92776e+02 -1.44154e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57466e+04 -8.84078e+04 1.13080e+06 2.98388e+02 2.20361e+02 Constr. rmsd 3.13081e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32035999 vol min/aver 0.369! load imb.: force 10.2% pme mesh/force 1.075 Step Time 32036000 64072.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54576e+03 2.44668e+04 1.80672e+04 1.91239e+02 3.42469e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61396e+04 -2.20944e+03 -2.59342e+05 6.12974e+02 -1.44103e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56424e+04 -8.84611e+04 1.13093e+06 2.97830e+02 -1.96579e+02 Constr. rmsd 2.87749e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32036999 vol min/aver 0.358! load imb.: force 8.3% pme mesh/force 1.091 Step Time 32037000 64074.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29768e+03 2.43192e+04 1.80934e+04 1.95771e+02 3.63967e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62902e+04 -1.66276e+03 -2.60203e+05 6.10521e+02 -1.44420e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56132e+04 -8.88065e+04 1.13104e+06 2.97674e+02 4.12123e+02 Constr. rmsd 3.03281e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32037999 vol min/aver 0.342! load imb.: force 11.0% pme mesh/force 1.095 Step Time 32038000 64076.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36564e+03 2.42214e+04 1.79726e+04 1.47593e+02 3.48455e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62706e+04 -2.26575e+03 -2.58723e+05 5.60990e+02 -1.43966e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52912e+04 -8.86743e+04 1.13099e+06 2.95950e+02 -2.79993e+02 Constr. rmsd 3.02663e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32038999 vol min/aver 0.354! load imb.: force 12.1% pme mesh/force 1.080 Step Time 32039000 64078.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36887e+03 2.44834e+04 1.79674e+04 1.87848e+02 3.52530e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59033e+04 -2.83643e+03 -2.58240e+05 6.09729e+02 -1.44031e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56964e+04 -8.83344e+04 1.13100e+06 2.98119e+02 1.40282e+01 Constr. rmsd 3.07657e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32039999 vol min/aver 0.352! load imb.: force 9.3% pme mesh/force 1.118 Step Time 32040000 64080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.19180e+03 2.42783e+04 1.79837e+04 2.06435e+02 3.40529e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58873e+04 -2.49363e+03 -2.58836e+05 5.84095e+02 -1.44793e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46310e+04 -9.01621e+04 1.13104e+06 2.92416e+02 -6.96709e+01 Constr. rmsd 3.13870e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32040999 vol min/aver 0.354! load imb.: force 11.6% pme mesh/force 1.050 Step Time 32041000 64082.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48238e+03 2.42856e+04 1.78960e+04 1.91369e+02 3.43560e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59243e+04 -2.31101e+03 -2.58850e+05 5.91030e+02 -1.44355e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45090e+04 -8.98457e+04 1.13113e+06 2.91763e+02 -1.86448e+01 Constr. rmsd 2.90909e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32041999 vol min/aver 0.348! load imb.: force 10.8% pme mesh/force 1.058 Step Time 32042000 64084.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52515e+03 2.41896e+04 1.79295e+04 1.58097e+02 3.53786e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62128e+04 -2.88661e+03 -2.58390e+05 6.22953e+02 -1.44101e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50174e+04 -8.90835e+04 1.13109e+06 2.94485e+02 2.02940e+02 Constr. rmsd 2.99013e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32042999 vol min/aver 0.367! load imb.: force 12.4% pme mesh/force 1.069 Step Time 32043000 64086.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34323e+03 2.41474e+04 1.80992e+04 1.79060e+02 3.44044e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60325e+04 -2.00696e+03 -2.59606e+05 6.15732e+02 -1.44756e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53295e+04 -8.94262e+04 1.13112e+06 2.96155e+02 -1.38893e+02 Constr. rmsd 3.02292e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32043999 vol min/aver 0.361! load imb.: force 9.3% pme mesh/force 1.090 Step Time 32044000 64088.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46984e+03 2.46587e+04 1.80278e+04 1.38017e+02 3.41833e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59077e+04 -1.86957e+03 -2.59632e+05 6.07723e+02 -1.44273e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60290e+04 -8.82444e+04 1.13119e+06 2.99899e+02 -7.40926e+01 Constr. rmsd 3.06436e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32044999 vol min/aver 0.341! load imb.: force 14.2% pme mesh/force 1.045 Step Time 32045000 64090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46164e+03 2.39597e+04 1.82091e+04 1.73864e+02 3.51685e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59600e+04 -1.25797e+03 -2.60655e+05 6.19441e+02 -1.45012e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49140e+04 -9.00982e+04 1.13120e+06 2.93931e+02 3.98809e+01 Constr. rmsd 3.03028e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32045999 vol min/aver 0.369! load imb.: force 11.3% pme mesh/force 1.074 Step Time 32046000 64092.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63529e+03 2.41568e+04 1.80165e+04 1.39235e+02 3.43878e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61595e+04 -2.08914e+03 -2.59248e+05 6.24253e+02 -1.44167e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43460e+04 -8.98214e+04 1.13125e+06 2.90891e+02 4.91981e+02 Constr. rmsd 2.91218e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32046999 vol min/aver 0.363! load imb.: force 9.4% pme mesh/force 1.061 Step Time 32047000 64094.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53806e+03 2.42859e+04 1.79113e+04 1.87396e+02 3.36360e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59110e+04 -1.49595e+03 -2.59823e+05 5.99623e+02 -1.44522e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55443e+04 -8.89773e+04 1.13127e+06 2.97305e+02 1.54109e+01 Constr. rmsd 3.09212e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32047999 vol min/aver 0.357! load imb.: force 10.8% pme mesh/force 1.081 Step Time 32048000 64096.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67571e+03 2.42201e+04 1.79875e+04 1.47152e+02 3.46327e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61007e+04 -2.23349e+03 -2.59191e+05 6.27181e+02 -1.44203e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53026e+04 -8.88999e+04 1.13132e+06 2.96011e+02 -2.34059e+02 Constr. rmsd 3.20474e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32048999 vol min/aver 0.344! load imb.: force 9.6% pme mesh/force 1.041 Step Time 32049000 64098.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47328e+03 2.42274e+04 1.81969e+04 1.98907e+02 3.38324e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59799e+04 -2.12241e+03 -2.59563e+05 6.26018e+02 -1.44600e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50612e+04 -8.95388e+04 1.13146e+06 2.94719e+02 7.49902e+00 Constr. rmsd 2.96368e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32049999 vol min/aver 0.351! load imb.: force 9.2% pme mesh/force 1.073 Step Time 32050000 64100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37228e+03 2.44661e+04 1.81541e+04 1.88403e+02 3.44464e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60752e+04 -2.70821e+03 -2.58106e+05 5.91496e+02 -1.43522e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51388e+04 -8.83829e+04 1.13143e+06 2.95134e+02 -6.57201e+01 Constr. rmsd 3.10991e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32050999 vol min/aver 0.338! load imb.: force 10.4% pme mesh/force 1.098 Step Time 32051000 64102.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67047e+03 2.44980e+04 1.78512e+04 1.83568e+02 3.41562e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61173e+04 -1.86193e+03 -2.59861e+05 6.52865e+02 -1.44334e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53515e+04 -8.89821e+04 1.13136e+06 2.96273e+02 -3.90697e+01 Constr. rmsd 3.03674e-06 DD step 32051999 vol min/aver 0.359 load imb.: force 9.4% pme mesh/force 1.050 Step Time 32052000 64104.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34049e+03 2.40889e+04 1.80132e+04 1.83688e+02 3.49107e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63278e+04 -2.35531e+03 -2.59682e+05 6.11090e+02 -1.44981e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50309e+04 -8.99499e+04 1.13143e+06 2.94557e+02 2.84453e+02 Constr. rmsd 2.88400e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32052999 vol min/aver 0.366! load imb.: force 9.0% pme mesh/force 1.060 Step Time 32053000 64106.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51532e+03 2.38552e+04 1.78786e+04 2.02662e+02 3.45126e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65125e+04 -2.44582e+03 -2.60655e+05 6.44789e+02 -1.46040e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49284e+04 -9.11119e+04 1.13173e+06 2.94009e+02 -3.21050e+02 Constr. rmsd 2.94500e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32053999 vol min/aver 0.346! load imb.: force 18.7% pme mesh/force 1.089 Step Time 32054000 64108.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54015e+03 2.45795e+04 1.80329e+04 1.56755e+02 3.42619e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62793e+04 -2.69967e+03 -2.58637e+05 6.25912e+02 -1.43696e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51197e+04 -8.85760e+04 1.13168e+06 2.95032e+02 -1.89324e+02 Constr. rmsd 3.00689e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32054999 vol min/aver 0.345! load imb.: force 10.5% pme mesh/force 1.039 Step Time 32055000 64110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56910e+03 2.43113e+04 1.81309e+04 2.10119e+02 3.40982e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63285e+04 -2.10232e+03 -2.59653e+05 6.22060e+02 -1.44173e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55040e+04 -8.86692e+04 1.13159e+06 2.97089e+02 3.30866e+01 Constr. rmsd 3.02308e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32055999 vol min/aver 0.346! load imb.: force 9.0% pme mesh/force 1.096 Step Time 32056000 64112.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56419e+03 2.44137e+04 1.78332e+04 1.80947e+02 3.55638e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64531e+04 -2.06129e+03 -2.59779e+05 5.71956e+02 -1.44267e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50560e+04 -8.92108e+04 1.13156e+06 2.94692e+02 4.06173e+01 Constr. rmsd 3.07159e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32056999 vol min/aver 0.357! load imb.: force 13.1% pme mesh/force 1.128 Step Time 32057000 64114.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50233e+03 2.44224e+04 1.79730e+04 2.09092e+02 3.34011e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61004e+04 -1.34493e+03 -2.60462e+05 5.87980e+02 -1.44671e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60537e+04 -8.86175e+04 1.13160e+06 3.00031e+02 6.28250e+01 Constr. rmsd 3.01997e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32057999 vol min/aver 0.343! load imb.: force 11.5% pme mesh/force 1.107 Step Time 32058000 64116.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40288e+03 2.45164e+04 1.78027e+04 1.65511e+02 3.28478e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60641e+04 -2.01036e+03 -2.59317e+05 6.13059e+02 -1.44478e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51486e+04 -8.93294e+04 1.13150e+06 2.95187e+02 -2.48128e+02 Constr. rmsd 2.97792e-06 DD step 32058999 vol min/aver 0.316 load imb.: force 9.5% pme mesh/force 1.101 Step Time 32059000 64118.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46838e+03 2.45379e+04 1.78338e+04 1.68934e+02 3.37075e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62856e+04 -2.13549e+03 -2.59316e+05 6.23428e+02 -1.44162e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55526e+04 -8.86097e+04 1.13162e+06 2.97350e+02 -3.46298e+02 Constr. rmsd 2.96837e-06 DD step 32059999 vol min/aver 0.359 load imb.: force 10.2% pme mesh/force 1.092 Step Time 32060000 64120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54176e+03 2.42036e+04 1.78934e+04 1.72090e+02 3.43467e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60364e+04 -2.16640e+03 -2.59711e+05 5.87807e+02 -1.45008e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48106e+04 -9.01972e+04 1.13183e+06 2.93378e+02 -3.86268e+02 Constr. rmsd 2.94176e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32060999 vol min/aver 0.357! load imb.: force 9.4% pme mesh/force 1.100 Step Time 32061000 64122.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71290e+03 2.42602e+04 1.79989e+04 2.07736e+02 3.48128e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64894e+04 -2.58593e+03 -2.59182e+05 6.08846e+02 -1.44008e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54729e+04 -8.85355e+04 1.13202e+06 2.96923e+02 1.46172e+01 Constr. rmsd 2.96867e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32061999 vol min/aver 0.339! load imb.: force 11.2% pme mesh/force 1.109 Step Time 32062000 64124.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36620e+03 2.43749e+04 1.79067e+04 1.82298e+02 3.44794e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61883e+04 -2.22660e+03 -2.59065e+05 6.72096e+02 -1.44153e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53661e+04 -8.87872e+04 1.13207e+06 2.96351e+02 8.72708e+01 Constr. rmsd 2.94829e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32062999 vol min/aver 0.358! load imb.: force 13.4% pme mesh/force 1.069 Step Time 32063000 64126.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72181e+03 2.41137e+04 1.78178e+04 1.82633e+02 3.35145e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61044e+04 -2.64223e+03 -2.59238e+05 6.37681e+02 -1.44951e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48230e+04 -9.01278e+04 1.13199e+06 2.93444e+02 -2.37341e+02 Constr. rmsd 3.04325e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32063999 vol min/aver 0.371! load imb.: force 13.3% pme mesh/force 1.081 Step Time 32064000 64128.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28720e+03 2.41811e+04 1.77891e+04 1.45555e+02 3.58028e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64279e+04 -2.24537e+03 -2.59987e+05 5.95529e+02 -1.45225e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45589e+04 -9.06666e+04 1.13192e+06 2.92031e+02 2.06284e+02 Constr. rmsd 2.98887e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32064999 vol min/aver 0.357! load imb.: force 10.6% pme mesh/force 1.074 Step Time 32065000 64130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50355e+03 2.45765e+04 1.79241e+04 2.20404e+02 3.46440e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61641e+04 -2.57684e+03 -2.58881e+05 6.19413e+02 -1.43986e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53194e+04 -8.86664e+04 1.13197e+06 2.96101e+02 -8.44653e+01 Constr. rmsd 3.06449e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32065999 vol min/aver 0.369! load imb.: force 8.5% pme mesh/force 1.093 Step Time 32066000 64132.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52698e+03 2.46742e+04 1.79045e+04 1.86883e+02 3.39503e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64903e+04 -2.46238e+03 -2.59467e+05 6.42513e+02 -1.44109e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54136e+04 -8.86956e+04 1.13211e+06 2.96605e+02 -1.39573e+02 Constr. rmsd 2.94698e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32066999 vol min/aver 0.355! load imb.: force 12.7% pme mesh/force 1.051 Step Time 32067000 64134.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49545e+03 2.48261e+04 1.78922e+04 2.12113e+02 3.49516e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62281e+04 -2.17317e+03 -2.59631e+05 6.23097e+02 -1.44032e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53143e+04 -8.87180e+04 1.13217e+06 2.96074e+02 9.27414e+01 Constr. rmsd 2.94467e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32067999 vol min/aver 0.346! load imb.: force 10.0% pme mesh/force 1.074 Step Time 32068000 64136.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37085e+03 2.41637e+04 1.79869e+04 1.86888e+02 3.38281e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62511e+04 -2.24095e+03 -2.59670e+05 5.92066e+02 -1.44977e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50606e+04 -8.99163e+04 1.13222e+06 2.94716e+02 -4.31547e+02 Constr. rmsd 3.07527e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32068999 vol min/aver 0.342! load imb.: force 11.3% pme mesh/force 1.037 Step Time 32069000 64138.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29680e+03 2.40868e+04 1.79272e+04 2.02564e+02 3.59696e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63191e+04 -1.71040e+03 -2.60627e+05 6.45471e+02 -1.45263e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48582e+04 -9.04047e+04 1.13223e+06 2.93633e+02 4.95778e+02 Constr. rmsd 2.99313e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32069999 vol min/aver 0.353! load imb.: force 14.0% pme mesh/force 1.074 Step Time 32070000 64140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54797e+03 2.43381e+04 1.79323e+04 2.14032e+02 3.45571e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62947e+04 -1.55335e+03 -2.60144e+05 6.16032e+02 -1.44298e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53231e+04 -8.89749e+04 1.13231e+06 2.96121e+02 3.26452e+02 Constr. rmsd 3.02631e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32070999 vol min/aver 0.342! load imb.: force 8.2% pme mesh/force 1.099 Step Time 32071000 64142.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56254e+03 2.40927e+04 1.77207e+04 1.80331e+02 3.43248e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65000e+04 -2.50208e+03 -2.59203e+05 6.24627e+02 -1.44591e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55899e+04 -8.90014e+04 1.13226e+06 2.97549e+02 -2.54082e+02 Constr. rmsd 3.00271e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32071999 vol min/aver 0.360! load imb.: force 15.1% pme mesh/force 1.107 Step Time 32072000 64144.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55678e+03 2.42588e+04 1.79122e+04 1.55315e+02 3.41884e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59902e+04 -2.96241e+03 -2.58631e+05 6.42033e+02 -1.44659e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60143e+04 -8.86447e+04 1.13240e+06 2.99821e+02 -4.26915e+02 Constr. rmsd 3.07092e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32072999 vol min/aver 0.360! load imb.: force 12.4% pme mesh/force 1.076 Step Time 32073000 64146.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58184e+03 2.42267e+04 1.78860e+04 1.84760e+02 3.31945e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63867e+04 -1.42872e+03 -2.59936e+05 5.99883e+02 -1.44180e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53014e+04 -8.88781e+04 1.13240e+06 2.96005e+02 8.44666e+01 Constr. rmsd 3.02965e-06 DD step 32073999 vol min/aver 0.360 load imb.: force 9.8% pme mesh/force 1.086 Step Time 32074000 64148.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64033e+03 2.43666e+04 1.78451e+04 1.80300e+02 3.44509e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65291e+04 -2.85198e+03 -2.58724e+05 6.12620e+02 -1.43957e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51465e+04 -8.88107e+04 1.13234e+06 2.95176e+02 -3.75313e+02 Constr. rmsd 3.03865e-06 DD step 32074999 vol min/aver 0.335 load imb.: force 10.4% pme mesh/force 1.158 Step Time 32075000 64150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46326e+03 2.44690e+04 1.77673e+04 2.10603e+02 3.46423e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62322e+04 -1.72409e+03 -2.60384e+05 6.14294e+02 -1.44887e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49135e+04 -8.99733e+04 1.13245e+06 2.93929e+02 2.47127e+02 Constr. rmsd 3.02416e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32075999 vol min/aver 0.349! load imb.: force 14.5% pme mesh/force 1.071 Step Time 32076000 64152.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60694e+03 2.41023e+04 1.78255e+04 1.79719e+02 3.51362e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63754e+04 -1.52333e+03 -2.60582e+05 6.09627e+02 -1.44892e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56264e+04 -8.92658e+04 1.13247e+06 2.97744e+02 1.08896e+02 Constr. rmsd 3.00149e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32076999 vol min/aver 0.340! load imb.: force 8.5% pme mesh/force 1.111 Step Time 32077000 64154.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50628e+03 2.37551e+04 1.77876e+04 1.85980e+02 3.46979e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62808e+04 -2.33200e+03 -2.60343e+05 6.17215e+02 -1.46072e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47736e+04 -9.12987e+04 1.13253e+06 2.93180e+02 3.62393e+02 Constr. rmsd 3.10417e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32077999 vol min/aver 0.344! load imb.: force 11.1% pme mesh/force 1.101 Step Time 32078000 64156.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61957e+03 2.43640e+04 1.77382e+04 1.74130e+02 3.44641e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63392e+04 -2.48139e+03 -2.59409e+05 6.46986e+02 -1.44562e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50580e+04 -8.95041e+04 1.13239e+06 2.94702e+02 -2.13688e+02 Constr. rmsd 2.98195e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32078999 vol min/aver 0.353! load imb.: force 9.5% pme mesh/force 1.138 Step Time 32079000 64158.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59810e+03 2.48679e+04 1.79244e+04 1.87189e+02 3.42871e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62573e+04 -2.10786e+03 -2.59790e+05 6.50038e+02 -1.43984e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51259e+04 -8.88584e+04 1.13251e+06 2.95066e+02 8.38772e+01 Constr. rmsd 2.92874e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32079999 vol min/aver 0.355! load imb.: force 9.6% pme mesh/force 1.086 Step Time 32080000 64160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57821e+03 2.43278e+04 1.79474e+04 1.79224e+02 3.49408e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62395e+04 -1.97863e+03 -2.59838e+05 6.14892e+02 -1.44435e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51664e+04 -8.92688e+04 1.13258e+06 2.95283e+02 -1.06910e+02 Constr. rmsd 3.11399e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32080999 vol min/aver 0.341! load imb.: force 9.8% pme mesh/force 1.059 Step Time 32081000 64162.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41708e+03 2.47631e+04 1.78903e+04 1.82830e+02 3.43162e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59847e+04 -1.95373e+03 -2.59020e+05 6.35692e+02 -1.43668e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51175e+04 -8.85510e+04 1.13261e+06 2.95020e+02 -1.35956e+02 Constr. rmsd 3.07635e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32081999 vol min/aver 0.339! load imb.: force 8.5% pme mesh/force 1.094 Step Time 32082000 64164.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43057e+03 2.41350e+04 1.80980e+04 1.98684e+02 3.37554e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59387e+04 -1.86981e+03 -2.59606e+05 5.66941e+02 -1.44732e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44039e+04 -9.03282e+04 1.13274e+06 2.91201e+02 -1.27899e+02 Constr. rmsd 3.02801e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32082999 vol min/aver 0.338! load imb.: force 10.4% pme mesh/force 1.089 Step Time 32083000 64166.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58055e+03 2.40703e+04 1.79215e+04 2.22353e+02 3.39282e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60784e+04 -1.61005e+03 -2.60372e+05 5.99585e+02 -1.45116e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56626e+04 -8.94535e+04 1.13259e+06 2.97938e+02 -1.25953e+02 Constr. rmsd 3.18123e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32083999 vol min/aver 0.337! load imb.: force 11.7% pme mesh/force 1.091 Step Time 32084000 64168.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42198e+03 2.40216e+04 1.79488e+04 1.71086e+02 3.32282e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61341e+04 -1.93672e+03 -2.59726e+05 5.66842e+02 -1.45075e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53462e+04 -8.97289e+04 1.13260e+06 2.96245e+02 -3.61880e+02 Constr. rmsd 3.03493e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32084999 vol min/aver 0.345! load imb.: force 11.4% pme mesh/force 1.092 Step Time 32085000 64170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53175e+03 2.44602e+04 1.80054e+04 1.79708e+02 3.52968e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61421e+04 -2.24106e+03 -2.59908e+05 6.21695e+02 -1.44679e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47796e+04 -8.98992e+04 1.13282e+06 2.93212e+02 2.49799e+02 Constr. rmsd 2.93867e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32085999 vol min/aver 0.343! load imb.: force 9.9% pme mesh/force 1.089 Step Time 32086000 64172.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30108e+03 2.42108e+04 1.80474e+04 1.99554e+02 3.52776e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59959e+04 -2.22348e+03 -2.59283e+05 6.00770e+02 -1.44623e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54369e+04 -8.91866e+04 1.13285e+06 2.96730e+02 -2.05506e+02 Constr. rmsd 2.93159e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32086999 vol min/aver 0.343! load imb.: force 8.8% pme mesh/force 1.115 Step Time 32087000 64174.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55369e+03 2.40952e+04 1.77835e+04 1.55266e+02 3.38005e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59822e+04 -2.55483e+03 -2.58759e+05 5.87370e+02 -1.44776e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53457e+04 -8.94304e+04 1.13278e+06 2.96242e+02 -2.74487e+02 Constr. rmsd 2.98293e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32087999 vol min/aver 0.346! load imb.: force 12.3% pme mesh/force 1.100 Step Time 32088000 64176.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32951e+03 2.42201e+04 1.78426e+04 2.10042e+02 3.64768e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62437e+04 -2.11848e+03 -2.59342e+05 5.82532e+02 -1.44384e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45889e+04 -8.97953e+04 1.13281e+06 2.92191e+02 4.97278e+02 Constr. rmsd 2.86401e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32088999 vol min/aver 0.341! load imb.: force 10.4% pme mesh/force 1.109 Step Time 32089000 64178.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41753e+03 2.37579e+04 1.77655e+04 2.00003e+02 3.36514e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57633e+04 -2.00137e+03 -2.59650e+05 6.16297e+02 -1.45766e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48283e+04 -9.09374e+04 1.13278e+06 2.93472e+02 -1.43922e+02 Constr. rmsd 3.05777e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32089999 vol min/aver 0.346! load imb.: force 9.4% pme mesh/force 1.053 Step Time 32090000 64180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28172e+03 2.39999e+04 1.79726e+04 1.62826e+02 3.41996e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60561e+04 -2.22363e+03 -2.59793e+05 5.98909e+02 -1.45525e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48842e+04 -9.06405e+04 1.13296e+06 2.93772e+02 -1.56613e+02 Constr. rmsd 3.04542e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32090999 vol min/aver 0.344! load imb.: force 11.4% pme mesh/force 1.065 Step Time 32091000 64182.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45880e+03 2.44384e+04 1.81375e+04 1.92637e+02 3.31271e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58651e+04 -1.87687e+03 -2.60642e+05 6.05997e+02 -1.45507e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45780e+04 -9.09293e+04 1.13313e+06 2.92133e+02 -1.85854e+02 Constr. rmsd 2.98024e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32091999 vol min/aver 0.341! load imb.: force 11.5% pme mesh/force 1.097 Step Time 32092000 64184.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61989e+03 2.44747e+04 1.80242e+04 1.95495e+02 3.42513e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59355e+04 -2.12136e+03 -2.59826e+05 6.02048e+02 -1.44670e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44439e+04 -9.02261e+04 1.13316e+06 2.91415e+02 6.03677e+01 Constr. rmsd 2.90798e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32092999 vol min/aver 0.334! load imb.: force 9.2% pme mesh/force 1.101 Step Time 32093000 64186.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51928e+03 2.43459e+04 1.78679e+04 2.29041e+02 3.37379e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60370e+04 -1.65183e+03 -2.59927e+05 6.50551e+02 -1.44556e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54258e+04 -8.91298e+04 1.13314e+06 2.96671e+02 3.07198e+02 Constr. rmsd 2.92720e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32093999 vol min/aver 0.337! load imb.: force 10.5% pme mesh/force 1.090 Step Time 32094000 64188.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55036e+03 2.41287e+04 1.79830e+04 1.84877e+02 3.53763e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62934e+04 -2.05800e+03 -2.59160e+05 6.03793e+02 -1.43936e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54000e+04 -8.85365e+04 1.13313e+06 2.96533e+02 -1.36213e+02 Constr. rmsd 3.09846e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32094999 vol min/aver 0.338! load imb.: force 10.6% pme mesh/force 1.084 Step Time 32095000 64190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46819e+03 2.46447e+04 1.80119e+04 1.66185e+02 3.45674e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60955e+04 -2.72701e+03 -2.57862e+05 6.11588e+02 -1.43134e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57398e+04 -8.73943e+04 1.13306e+06 2.98351e+02 -7.65587e+01 Constr. rmsd 3.01194e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32095999 vol min/aver 0.362! load imb.: force 11.5% pme mesh/force 1.099 Step Time 32096000 64192.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55007e+03 2.43828e+04 1.77181e+04 1.89718e+02 3.39473e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61289e+04 -2.65575e+03 -2.59183e+05 6.14649e+02 -1.44860e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56303e+04 -8.92295e+04 1.13327e+06 2.97765e+02 -1.33448e+02 Constr. rmsd 3.03401e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32096999 vol min/aver 0.343! load imb.: force 12.3% pme mesh/force 1.119 Step Time 32097000 64194.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52771e+03 2.45380e+04 1.79249e+04 1.97449e+02 3.39532e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61037e+04 -2.56091e+03 -2.58886e+05 6.39090e+02 -1.44121e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60051e+04 -8.81157e+04 1.13324e+06 2.99772e+02 8.63221e+01 Constr. rmsd 3.23388e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32097999 vol min/aver 0.340! load imb.: force 9.7% pme mesh/force 1.106 Step Time 32098000 64196.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60906e+03 2.47140e+04 1.80943e+04 1.99432e+02 3.47846e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59982e+04 -2.53778e+03 -2.58496e+05 6.05643e+02 -1.43335e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.65687e+04 -8.67660e+04 1.13339e+06 3.02788e+02 1.90043e+02 Constr. rmsd 3.03254e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32098999 vol min/aver 0.314! load imb.: force 13.0% pme mesh/force 1.104 Step Time 32099000 64198.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63472e+03 2.47271e+04 1.81693e+04 1.63871e+02 3.46507e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63280e+04 -3.17401e+03 -2.57841e+05 6.38964e+02 -1.42888e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52697e+04 -8.76186e+04 1.13333e+06 2.95835e+02 -2.21295e+02 Constr. rmsd 2.97141e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32099999 vol min/aver 0.324! load imb.: force 9.3% pme mesh/force 1.081 Step Time 32100000 64200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.83337e+03 2.43737e+04 1.79579e+04 1.91157e+02 3.43827e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63082e+04 -2.55908e+03 -2.58587e+05 6.15663e+02 -1.43428e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55512e+04 -8.78771e+04 1.13336e+06 2.97342e+02 3.15647e+01 Constr. rmsd 2.95890e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32100999 vol min/aver 0.324! load imb.: force 8.5% pme mesh/force 1.115 Step Time 32101000 64202.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49783e+03 2.43441e+04 1.78603e+04 1.76044e+02 3.28069e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62919e+04 -2.44673e+03 -2.59113e+05 6.56877e+02 -1.44452e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56843e+04 -8.87675e+04 1.13346e+06 2.98054e+02 -3.73410e+02 Constr. rmsd 3.08454e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32101999 vol min/aver 0.323! load imb.: force 11.2% pme mesh/force 1.146 Step Time 32102000 64204.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43628e+03 2.42909e+04 1.79190e+04 1.99043e+02 3.39866e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62635e+04 -2.18449e+03 -2.59457e+05 6.58044e+02 -1.44476e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55090e+04 -8.89668e+04 1.13339e+06 2.97116e+02 7.91130e+01 Constr. rmsd 3.05350e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32102999 vol min/aver 0.331! load imb.: force 9.9% pme mesh/force 1.130 Step Time 32103000 64206.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45551e+03 2.44526e+04 1.78663e+04 1.93376e+02 3.31251e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61278e+04 -2.32838e+03 -2.59133e+05 6.62615e+02 -1.44391e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51294e+04 -8.92615e+04 1.13337e+06 2.95084e+02 -3.48213e+02 Constr. rmsd 3.07640e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32103999 vol min/aver 0.337! load imb.: force 9.5% pme mesh/force 1.115 Step Time 32104000 64208.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57601e+03 2.43442e+04 1.78475e+04 2.36634e+02 3.45617e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60201e+04 -2.78035e+03 -2.58046e+05 6.05695e+02 -1.43740e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54451e+04 -8.82945e+04 1.13335e+06 2.96774e+02 -1.51240e+02 Constr. rmsd 3.04106e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32104999 vol min/aver 0.309! load imb.: force 9.7% pme mesh/force 1.103 Step Time 32105000 64210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42813e+03 2.43418e+04 1.78371e+04 1.72573e+02 3.41062e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61986e+04 -2.66507e+03 -2.58274e+05 5.90551e+02 -1.43960e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51543e+04 -8.88057e+04 1.13335e+06 2.95218e+02 -2.12994e+02 Constr. rmsd 2.94046e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32105999 vol min/aver 0.314! load imb.: force 10.4% pme mesh/force 1.093 Step Time 32106000 64212.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49102e+03 2.42331e+04 1.78678e+04 1.49041e+02 3.44850e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60857e+04 -1.39210e+03 -2.60094e+05 6.21125e+02 -1.44589e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53484e+04 -8.92409e+04 1.13347e+06 2.96257e+02 -5.07829e+01 Constr. rmsd 2.94687e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32106999 vol min/aver 0.325! load imb.: force 11.0% pme mesh/force 1.059 Step Time 32107000 64214.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69921e+03 2.39152e+04 1.78777e+04 2.13329e+02 3.39431e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61728e+04 -3.05619e+03 -2.57961e+05 6.04298e+02 -1.44140e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52804e+04 -8.88595e+04 1.13359e+06 2.95893e+02 -1.59035e+02 Constr. rmsd 2.92926e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32107999 vol min/aver 0.348! load imb.: force 11.6% pme mesh/force 1.114 Step Time 32108000 64216.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46471e+03 2.43652e+04 1.79081e+04 2.10204e+02 3.34493e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61459e+04 -2.33303e+03 -2.59184e+05 6.50332e+02 -1.44428e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56203e+04 -8.88076e+04 1.13354e+06 2.97712e+02 -2.29203e+02 Constr. rmsd 3.06742e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32108999 vol min/aver 0.345! load imb.: force 10.6% pme mesh/force 1.109 Step Time 32109000 64218.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64795e+03 2.42659e+04 1.81017e+04 2.12045e+02 3.43387e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61036e+04 -2.22837e+03 -2.58537e+05 6.32333e+02 -1.43368e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56676e+04 -8.77000e+04 1.13368e+06 2.97965e+02 4.92592e+02 Constr. rmsd 3.14813e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32109999 vol min/aver 0.346! load imb.: force 9.9% pme mesh/force 1.094 Step Time 32110000 64220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62566e+03 2.43069e+04 1.78215e+04 1.75801e+02 3.44513e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62465e+04 -2.15075e+03 -2.59503e+05 5.95936e+02 -1.44437e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53358e+04 -8.91008e+04 1.13366e+06 2.96189e+02 4.14695e+01 Constr. rmsd 2.89336e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32110999 vol min/aver 0.328! load imb.: force 9.5% pme mesh/force 1.117 Step Time 32111000 64222.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44248e+03 2.42611e+04 1.78096e+04 1.68930e+02 3.30151e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59774e+04 -2.32655e+03 -2.58933e+05 6.12684e+02 -1.44686e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59403e+04 -8.87458e+04 1.13364e+06 2.99425e+02 -4.93831e+02 Constr. rmsd 2.98928e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32111999 vol min/aver 0.343! load imb.: force 13.1% pme mesh/force 1.137 Step Time 32112000 64224.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52351e+03 2.43455e+04 1.77526e+04 1.84790e+02 3.40368e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61851e+04 -1.84087e+03 -2.59529e+05 6.19978e+02 -1.44355e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57979e+04 -8.85566e+04 1.13363e+06 2.98662e+02 2.34430e+02 Constr. rmsd 2.96974e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32112999 vol min/aver 0.329! load imb.: force 11.0% pme mesh/force 1.111 Step Time 32113000 64226.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59506e+03 2.44715e+04 1.79534e+04 1.85535e+02 3.36613e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58315e+04 -2.86208e+03 -2.58282e+05 5.83846e+02 -1.44158e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58958e+04 -8.82617e+04 1.13375e+06 2.99187e+02 -4.44005e+02 Constr. rmsd 3.03970e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32113999 vol min/aver 0.345! load imb.: force 12.0% pme mesh/force 1.093 Step Time 32114000 64228.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41228e+03 2.46670e+04 1.78033e+04 2.30366e+02 3.45377e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60278e+04 -1.77449e+03 -2.58853e+05 6.14014e+02 -1.43419e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53672e+04 -8.80518e+04 1.13385e+06 2.96357e+02 3.54619e+02 Constr. rmsd 2.98689e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32114999 vol min/aver 0.339! load imb.: force 12.0% pme mesh/force 1.096 Step Time 32115000 64230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41770e+03 2.49917e+04 1.78588e+04 1.75684e+02 3.39683e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59504e+04 -2.70660e+03 -2.58672e+05 6.25185e+02 -1.43963e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50203e+04 -8.89423e+04 1.13401e+06 2.94500e+02 -8.51049e+01 Constr. rmsd 3.03560e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32115999 vol min/aver 0.356! load imb.: force 8.7% pme mesh/force 1.121 Step Time 32116000 64232.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39581e+03 2.42622e+04 1.78344e+04 1.68200e+02 3.37065e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59844e+04 -2.37199e+03 -2.59093e+05 6.40960e+02 -1.44809e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57349e+04 -8.90739e+04 1.13401e+06 2.98325e+02 1.96725e+02 Constr. rmsd 3.06295e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32116999 vol min/aver 0.350! load imb.: force 11.4% pme mesh/force 1.124 Step Time 32117000 64234.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55621e+03 2.44147e+04 1.77783e+04 1.83794e+02 3.30999e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61732e+04 -1.91016e+03 -2.59492e+05 6.23360e+02 -1.44363e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53329e+04 -8.90300e+04 1.13409e+06 2.96174e+02 -1.41056e+02 Constr. rmsd 3.04442e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32117999 vol min/aver 0.345! load imb.: force 9.1% pme mesh/force 1.126 Step Time 32118000 64236.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57230e+03 2.42843e+04 1.78867e+04 1.98855e+02 3.44905e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64337e+04 -2.18745e+03 -2.59719e+05 6.09346e+02 -1.44472e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54240e+04 -8.90484e+04 1.13405e+06 2.96661e+02 -6.93343e+01 Constr. rmsd 2.98803e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32118999 vol min/aver 0.336! load imb.: force 13.4% pme mesh/force 1.107 Step Time 32119000 64238.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61087e+03 2.43331e+04 1.78037e+04 1.93235e+02 3.44947e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60429e+04 -2.70534e+03 -2.58395e+05 6.24477e+02 -1.44043e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48453e+04 -8.91977e+04 1.13404e+06 2.93564e+02 1.39396e+02 Constr. rmsd 3.03032e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32119999 vol min/aver 0.349! load imb.: force 9.5% pme mesh/force 1.124 Step Time 32120000 64240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35053e+03 2.42621e+04 1.79361e+04 1.83154e+02 3.51258e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61269e+04 -2.31600e+03 -2.59245e+05 6.14210e+02 -1.44576e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54981e+04 -8.90776e+04 1.13395e+06 2.97058e+02 -1.59629e+02 Constr. rmsd 3.08671e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32120999 vol min/aver 0.342! load imb.: force 9.6% pme mesh/force 1.140 Step Time 32121000 64242.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53864e+03 2.46068e+04 1.79178e+04 1.58426e+02 3.42653e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62015e+04 -2.21146e+03 -2.58796e+05 6.61179e+02 -1.43497e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54877e+04 -8.80090e+04 1.13405e+06 2.97002e+02 1.36516e+02 Constr. rmsd 3.02256e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32121999 vol min/aver 0.337! load imb.: force 9.3% pme mesh/force 1.116 Step Time 32122000 64244.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47357e+03 2.41352e+04 1.80762e+04 1.54904e+02 3.51100e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61362e+04 -1.96902e+03 -2.59683e+05 6.55622e+02 -1.44509e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56444e+04 -8.88646e+04 1.13412e+06 2.97841e+02 4.24566e+01 Constr. rmsd 3.01055e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32122999 vol min/aver 0.344! load imb.: force 10.4% pme mesh/force 1.109 Step Time 32123000 64246.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43299e+03 2.46472e+04 1.80262e+04 1.73896e+02 3.43769e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59920e+04 -2.40197e+03 -2.58332e+05 6.21065e+02 -1.43402e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57743e+04 -8.76282e+04 1.13413e+06 2.98536e+02 -3.91890e+02 Constr. rmsd 3.00753e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32123999 vol min/aver 0.351! load imb.: force 9.7% pme mesh/force 1.078 Step Time 32124000 64248.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60073e+03 2.36163e+04 1.79695e+04 2.33201e+02 3.44576e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62702e+04 -2.22216e+03 -2.59263e+05 5.91214e+02 -1.44758e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57634e+04 -8.89945e+04 1.13412e+06 2.98478e+02 -2.09849e+02 Constr. rmsd 2.98257e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32124999 vol min/aver 0.324! load imb.: force 12.3% pme mesh/force 1.089 Step Time 32125000 64250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41089e+03 2.43660e+04 1.79092e+04 1.44540e+02 3.59257e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62567e+04 -2.09970e+03 -2.59593e+05 5.94430e+02 -1.44418e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52386e+04 -8.91797e+04 1.13421e+06 2.95669e+02 -8.13889e+01 Constr. rmsd 2.99980e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32125999 vol min/aver 0.336! load imb.: force 8.6% pme mesh/force 1.075 Step Time 32126000 64252.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51929e+03 2.42385e+04 1.77870e+04 1.45586e+02 3.49235e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60457e+04 -1.37722e+03 -2.59902e+05 6.27537e+02 -1.44423e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52813e+04 -8.91420e+04 1.13414e+06 2.95897e+02 5.72440e+02 Constr. rmsd 3.11706e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32126999 vol min/aver 0.365! load imb.: force 12.2% pme mesh/force 1.073 Step Time 32127000 64254.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40199e+03 2.46615e+04 1.77945e+04 1.76108e+02 3.46055e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62089e+04 -2.31063e+03 -2.59442e+05 6.31582e+02 -1.44418e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55763e+04 -8.88415e+04 1.13432e+06 2.97476e+02 3.64372e+02 Constr. rmsd 2.97176e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32127999 vol min/aver 0.386! load imb.: force 11.2% pme mesh/force 1.092 Step Time 32128000 64256.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48517e+03 2.42263e+04 1.78437e+04 1.97610e+02 3.33374e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60625e+04 -2.86635e+03 -2.58980e+05 6.06930e+02 -1.45090e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47532e+04 -9.03372e+04 1.13431e+06 2.93070e+02 -6.98384e+02 Constr. rmsd 3.03438e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32128999 vol min/aver 0.357! load imb.: force 10.1% pme mesh/force 1.086 Step Time 32129000 64258.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23863e+03 2.40521e+04 1.79539e+04 1.84735e+02 3.37385e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60492e+04 -2.20334e+03 -2.59641e+05 6.26287e+02 -1.45366e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49048e+04 -9.04611e+04 1.13425e+06 2.93882e+02 -2.51700e+02 Constr. rmsd 3.06733e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32129999 vol min/aver 0.353! load imb.: force 10.1% pme mesh/force 1.079 Step Time 32130000 64260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48027e+03 2.41970e+04 1.79727e+04 2.26467e+02 3.36306e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57807e+04 -2.75788e+03 -2.58269e+05 6.07758e+02 -1.44399e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57348e+04 -8.86642e+04 1.13427e+06 2.98325e+02 -6.35722e+02 Constr. rmsd 3.15043e-06 DD step 32130999 vol min/aver 0.356 load imb.: force 8.7% pme mesh/force 1.105 Step Time 32131000 64262.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62533e+03 2.43250e+04 1.80332e+04 2.57789e+02 3.50270e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60928e+04 -2.33961e+03 -2.58243e+05 5.88554e+02 -1.43157e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54695e+04 -8.76876e+04 1.13434e+06 2.96905e+02 2.06954e+02 Constr. rmsd 3.17613e-06 DD step 32131999 vol min/aver 0.344 load imb.: force 9.7% pme mesh/force 1.099 Step Time 32132000 64264.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48339e+03 2.41145e+04 1.80303e+04 1.56302e+02 3.33578e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58723e+04 -1.66425e+03 -2.59216e+05 6.32846e+02 -1.44255e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54506e+04 -8.88043e+04 1.13433e+06 2.96803e+02 -9.32406e+01 Constr. rmsd 3.11684e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32132999 vol min/aver 0.336! load imb.: force 12.5% pme mesh/force 1.090 Step Time 32133000 64266.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37188e+03 2.45318e+04 1.80615e+04 1.59696e+02 3.53968e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61136e+04 -2.50710e+03 -2.58687e+05 6.09209e+02 -1.43806e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52613e+04 -8.85452e+04 1.13450e+06 2.95790e+02 2.33691e+02 Constr. rmsd 2.94105e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32133999 vol min/aver 0.353! load imb.: force 9.1% pme mesh/force 1.113 Step Time 32134000 64268.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51323e+03 2.41026e+04 1.81069e+04 1.84970e+02 3.33014e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59213e+04 -3.04806e+03 -2.58239e+05 5.96988e+02 -1.44531e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57568e+04 -8.87739e+04 1.13457e+06 2.98442e+02 -1.17504e+02 Constr. rmsd 3.08594e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32134999 vol min/aver 0.334! load imb.: force 11.3% pme mesh/force 1.126 Step Time 32135000 64270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62057e+03 2.42790e+04 1.80267e+04 1.91231e+02 3.36688e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61389e+04 -2.37943e+03 -2.58904e+05 5.98999e+02 -1.44061e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50870e+04 -8.89740e+04 1.13456e+06 2.94857e+02 -4.00782e+02 Constr. rmsd 3.00440e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32135999 vol min/aver 0.342! load imb.: force 10.7% pme mesh/force 1.117 Step Time 32136000 64272.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60428e+03 2.43101e+04 1.79486e+04 1.75461e+02 3.41216e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61141e+04 -1.59066e+03 -2.59513e+05 6.48276e+02 -1.43891e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55515e+04 -8.83395e+04 1.13469e+06 2.97343e+02 -7.19069e+01 Constr. rmsd 3.07847e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32136999 vol min/aver 0.339! load imb.: force 10.9% pme mesh/force 1.089 Step Time 32137000 64274.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56568e+03 2.41531e+04 1.80488e+04 1.81737e+02 3.43154e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61013e+04 -1.90998e+03 -2.60005e+05 6.20902e+02 -1.44812e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58028e+04 -8.90095e+04 1.13478e+06 2.98689e+02 5.50077e+01 Constr. rmsd 3.13305e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32137999 vol min/aver 0.338! load imb.: force 12.7% pme mesh/force 1.092 Step Time 32138000 64276.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70124e+03 2.42736e+04 1.79037e+04 2.21112e+02 3.41677e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60580e+04 -2.56147e+03 -2.58742e+05 6.37820e+02 -1.44091e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54315e+04 -8.86593e+04 1.13481e+06 2.96701e+02 -1.43786e+02 Constr. rmsd 3.02642e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32138999 vol min/aver 0.346! load imb.: force 15.5% pme mesh/force 1.062 Step Time 32139000 64278.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39028e+03 2.44039e+04 1.80314e+04 1.84092e+02 3.45028e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59742e+04 -2.84240e+03 -2.58581e+05 6.18229e+02 -1.44371e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55548e+04 -8.88164e+04 1.13486e+06 2.97361e+02 -1.59268e+02 Constr. rmsd 2.89117e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32139999 vol min/aver 0.354! load imb.: force 7.7% pme mesh/force 1.071 Step Time 32140000 64280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35537e+03 2.44970e+04 1.79075e+04 1.62594e+02 3.50506e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64629e+04 -2.24531e+03 -2.59168e+05 6.20091e+02 -1.43903e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52233e+04 -8.86794e+04 1.13493e+06 2.95587e+02 3.46376e+02 Constr. rmsd 2.97526e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32140999 vol min/aver 0.352! load imb.: force 14.4% pme mesh/force 1.030 Step Time 32141000 64282.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57824e+03 2.40574e+04 1.78134e+04 1.80594e+02 3.33943e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61905e+04 -1.58991e+03 -2.60064e+05 6.15244e+02 -1.44879e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55293e+04 -8.93499e+04 1.13495e+06 2.97225e+02 4.23915e-01 Constr. rmsd 3.12191e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32141999 vol min/aver 0.342! load imb.: force 11.1% pme mesh/force 1.073 Step Time 32142000 64284.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38089e+03 2.43567e+04 1.79039e+04 2.11294e+02 3.44875e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61251e+04 -2.17029e+03 -2.59086e+05 6.73970e+02 -1.44155e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55472e+04 -8.86081e+04 1.13492e+06 2.97321e+02 4.23690e+02 Constr. rmsd 3.07736e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32142999 vol min/aver 0.356! load imb.: force 8.9% pme mesh/force 1.073 Step Time 32143000 64286.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46483e+03 2.43405e+04 1.79158e+04 1.87575e+02 3.43914e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62668e+04 -2.66524e+03 -2.59290e+05 6.17907e+02 -1.44723e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53596e+04 -8.93630e+04 1.13518e+06 2.96316e+02 1.32943e+02 Constr. rmsd 2.93836e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32143999 vol min/aver 0.348! load imb.: force 10.9% pme mesh/force 1.065 Step Time 32144000 64288.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44191e+03 2.39240e+04 1.78667e+04 2.25166e+02 3.39580e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64078e+04 -1.59853e+03 -2.60550e+05 6.38638e+02 -1.45249e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52759e+04 -8.99727e+04 1.13520e+06 2.95868e+02 1.69664e+02 Constr. rmsd 2.96275e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32144999 vol min/aver 0.355! load imb.: force 13.2% pme mesh/force 1.075 Step Time 32145000 64290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69967e+03 2.39071e+04 1.79198e+04 1.83414e+02 3.38594e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61964e+04 -2.75520e+03 -2.59153e+05 6.28875e+02 -1.44987e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48509e+04 -9.01365e+04 1.13510e+06 2.93594e+02 -1.83665e+02 Constr. rmsd 3.03358e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32145999 vol min/aver 0.336! load imb.: force 8.5% pme mesh/force 1.096 Step Time 32146000 64292.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50152e+03 2.40528e+04 1.80011e+04 1.67146e+02 3.47250e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59931e+04 -2.16924e+03 -2.58895e+05 6.01359e+02 -1.44274e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54469e+04 -8.88275e+04 1.13511e+06 2.96783e+02 1.20714e+02 Constr. rmsd 3.21614e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32146999 vol min/aver 0.355! load imb.: force 14.0% pme mesh/force 1.085 Step Time 32147000 64294.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56600e+03 2.45272e+04 1.78617e+04 1.85903e+02 3.53160e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61177e+04 -1.91437e+03 -2.59893e+05 6.39783e+02 -1.44378e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47976e+04 -8.95800e+04 1.13533e+06 2.93308e+02 9.09383e+01 Constr. rmsd 2.97659e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32147999 vol min/aver 0.350! load imb.: force 8.5% pme mesh/force 1.098 Step Time 32148000 64296.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26001e+03 2.44135e+04 1.77541e+04 1.90190e+02 3.37901e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60829e+04 -2.47759e+03 -2.59325e+05 5.97531e+02 -1.45126e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49881e+04 -9.01377e+04 1.13529e+06 2.94328e+02 -2.70048e+01 Constr. rmsd 2.99267e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32148999 vol min/aver 0.358! load imb.: force 10.7% pme mesh/force 1.092 Step Time 32149000 64298.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36705e+03 2.41708e+04 1.79318e+04 1.85769e+02 3.41443e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61993e+04 -2.44351e+03 -2.58679e+05 6.33104e+02 -1.44221e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57876e+04 -8.84331e+04 1.13518e+06 2.98607e+02 1.51147e+02 Constr. rmsd 3.13282e-06 DD step 32149999 vol min/aver 0.342 load imb.: force 9.4% pme mesh/force 1.085 Step Time 32150000 64300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49055e+03 2.46044e+04 1.80080e+04 2.06256e+02 3.33987e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61345e+04 -1.82127e+03 -2.59436e+05 6.51848e+02 -1.43822e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57728e+04 -8.80493e+04 1.13522e+06 2.98528e+02 4.52753e+02 Constr. rmsd 3.02640e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32150999 vol min/aver 0.339! load imb.: force 11.3% pme mesh/force 1.059 Step Time 32151000 64302.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49719e+03 2.45140e+04 1.80220e+04 2.00292e+02 3.43358e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60361e+04 -2.70706e+03 -2.58104e+05 6.26033e+02 -1.43482e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49162e+04 -8.85656e+04 1.13525e+06 2.93943e+02 -2.25818e+02 Constr. rmsd 2.97637e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32151999 vol min/aver 0.338! load imb.: force 12.1% pme mesh/force 1.108 Step Time 32152000 64304.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39517e+03 2.41558e+04 1.82586e+04 1.90318e+02 3.64489e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61462e+04 -2.28319e+03 -2.59105e+05 6.21143e+02 -1.43976e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46951e+04 -8.92806e+04 1.13540e+06 2.92760e+02 4.31829e+02 Constr. rmsd 3.02530e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32152999 vol min/aver 0.355! load imb.: force 8.7% pme mesh/force 1.050 Step Time 32153000 64306.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32502e+03 2.45235e+04 1.79769e+04 1.78025e+02 3.40040e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61461e+04 -2.56140e+03 -2.59069e+05 6.66132e+02 -1.44414e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53368e+04 -8.90776e+04 1.13547e+06 2.96194e+02 2.02684e+02 Constr. rmsd 3.07321e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32153999 vol min/aver 0.338! load imb.: force 11.0% pme mesh/force 1.065 Step Time 32154000 64308.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56804e+03 2.41279e+04 1.78381e+04 1.89340e+02 3.39608e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59545e+04 -1.96366e+03 -2.60345e+05 6.50544e+02 -1.45584e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59116e+04 -8.96726e+04 1.13562e+06 2.99271e+02 1.76734e+02 Constr. rmsd 2.94051e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32154999 vol min/aver 0.345! load imb.: force 8.9% pme mesh/force 1.075 Step Time 32155000 64310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53510e+03 2.47499e+04 1.79632e+04 1.86961e+02 3.56742e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60808e+04 -3.03584e+03 -2.58738e+05 6.43599e+02 -1.44047e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47846e+04 -8.92626e+04 1.13558e+06 2.93238e+02 3.29476e+01 Constr. rmsd 2.93971e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32155999 vol min/aver 0.327! load imb.: force 14.2% pme mesh/force 1.032 Step Time 32156000 64312.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55114e+03 2.43473e+04 1.79529e+04 1.47651e+02 3.46009e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59411e+04 -2.32131e+03 -2.59916e+05 6.20422e+02 -1.45217e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64262e+04 -8.87907e+04 1.13566e+06 3.02026e+02 7.32100e+01 Constr. rmsd 3.03362e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32156999 vol min/aver 0.355! load imb.: force 12.7% pme mesh/force 1.109 Step Time 32157000 64314.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34573e+03 2.43234e+04 1.77221e+04 1.97002e+02 3.42598e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63166e+04 -2.39569e+03 -2.59564e+05 6.11969e+02 -1.45017e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53514e+04 -8.96653e+04 1.13575e+06 2.96273e+02 4.16327e+02 Constr. rmsd 2.95145e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32157999 vol min/aver 0.364! load imb.: force 8.2% pme mesh/force 1.109 Step Time 32158000 64316.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51271e+03 2.43494e+04 1.78419e+04 1.93331e+02 3.47197e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60440e+04 -2.86814e+03 -2.58975e+05 6.34064e+02 -1.44795e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48803e+04 -8.99149e+04 1.13584e+06 2.93751e+02 2.00970e+02 Constr. rmsd 3.02119e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32158999 vol min/aver 0.364! load imb.: force 9.9% pme mesh/force 1.057 Step Time 32159000 64318.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40698e+03 2.41299e+04 1.79894e+04 2.13847e+02 3.48314e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60546e+04 -2.54524e+03 -2.58976e+05 6.22911e+02 -1.44620e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56972e+04 -8.89233e+04 1.13572e+06 2.98123e+02 2.37013e+02 Constr. rmsd 3.11135e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32159999 vol min/aver 0.365! load imb.: force 9.7% pme mesh/force 1.094 Step Time 32160000 64320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34269e+03 2.47479e+04 1.78935e+04 1.82784e+02 3.48648e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60287e+04 -2.45780e+03 -2.58843e+05 6.26505e+02 -1.43992e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49515e+04 -8.90404e+04 1.13575e+06 2.94132e+02 4.44479e+02 Constr. rmsd 3.03132e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32160999 vol min/aver 0.354! load imb.: force 9.0% pme mesh/force 1.070 Step Time 32161000 64322.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60368e+03 2.43276e+04 1.78328e+04 1.85169e+02 3.50616e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59497e+04 -2.51029e+03 -2.59135e+05 6.29695e+02 -1.44611e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50960e+04 -8.95148e+04 1.13578e+06 2.94905e+02 -1.92774e+02 Constr. rmsd 2.96353e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32161999 vol min/aver 0.349! load imb.: force 12.6% pme mesh/force 1.096 Step Time 32162000 64324.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56105e+03 2.45262e+04 1.77769e+04 1.62926e+02 3.43637e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59570e+04 -3.01958e+03 -2.58588e+05 6.33315e+02 -1.44554e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58023e+04 -8.87516e+04 1.13575e+06 2.98686e+02 -5.96620e+02 Constr. rmsd 3.07928e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32162999 vol min/aver 0.334! load imb.: force 15.5% pme mesh/force 1.020 Step Time 32163000 64326.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45010e+03 2.44304e+04 1.78200e+04 1.38291e+02 3.44743e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59828e+04 -3.03619e+03 -2.58184e+05 6.74519e+02 -1.44276e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53953e+04 -8.88808e+04 1.13585e+06 2.96508e+02 1.76218e+02 Constr. rmsd 3.01972e-06 DD step 32163999 vol min/aver 0.337 load imb.: force 11.1% pme mesh/force 1.057 Step Time 32164000 64328.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63618e+03 2.45100e+04 1.79176e+04 1.99300e+02 3.40795e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61232e+04 -2.34685e+03 -2.59712e+05 5.68376e+02 -1.44696e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58848e+04 -8.88114e+04 1.13598e+06 2.99127e+02 3.81930e+02 Constr. rmsd 3.03402e-06 DD step 32164999 vol min/aver 0.342 load imb.: force 11.0% pme mesh/force 1.060 Step Time 32165000 64330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.78369e+03 2.46333e+04 1.79902e+04 1.72780e+02 3.46881e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61435e+04 -2.16812e+03 -2.60095e+05 6.44034e+02 -1.44426e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50848e+04 -8.93416e+04 1.13615e+06 2.94845e+02 3.06096e+02 Constr. rmsd 2.88317e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32165999 vol min/aver 0.343! load imb.: force 11.4% pme mesh/force 1.069 Step Time 32166000 64332.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47706e+03 2.46618e+04 1.79829e+04 1.85197e+02 3.34434e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59839e+04 -2.87578e+03 -2.58755e+05 6.03610e+02 -1.44392e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53806e+04 -8.90110e+04 1.13610e+06 2.96429e+02 -1.54051e+02 Constr. rmsd 2.94161e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32166999 vol min/aver 0.351! load imb.: force 10.2% pme mesh/force 1.063 Step Time 32167000 64334.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42252e+03 2.40505e+04 1.79298e+04 1.99881e+02 3.44234e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61305e+04 -2.71287e+03 -2.59249e+05 6.28163e+02 -1.45158e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55438e+04 -8.96144e+04 1.13602e+06 2.97302e+02 -1.25411e+02 Constr. rmsd 2.99347e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32167999 vol min/aver 0.337! load imb.: force 11.6% pme mesh/force 1.115 Step Time 32168000 64336.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53249e+03 2.48417e+04 1.78208e+04 1.77077e+02 3.34886e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60340e+04 -2.77393e+03 -2.59060e+05 6.41405e+02 -1.44438e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55945e+04 -8.88433e+04 1.13617e+06 2.97574e+02 -1.64007e+02 Constr. rmsd 3.08355e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32168999 vol min/aver 0.341! load imb.: force 13.3% pme mesh/force 1.086 Step Time 32169000 64338.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51037e+03 2.45677e+04 1.80481e+04 1.87156e+02 3.31684e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59328e+04 -2.60779e+03 -2.59251e+05 6.35516e+02 -1.44660e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50296e+04 -8.96304e+04 1.13625e+06 2.94550e+02 1.42986e+01 Constr. rmsd 2.92997e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32169999 vol min/aver 0.350! load imb.: force 13.3% pme mesh/force 1.085 Step Time 32170000 64340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32693e+03 2.42582e+04 1.79671e+04 1.78307e+02 3.60259e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60121e+04 -2.10536e+03 -2.59863e+05 6.31450e+02 -1.44991e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55099e+04 -8.94814e+04 1.13617e+06 2.97121e+02 8.02575e+01 Constr. rmsd 3.06179e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32170999 vol min/aver 0.352! load imb.: force 13.3% pme mesh/force 1.102 Step Time 32171000 64342.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52681e+03 2.42706e+04 1.79326e+04 2.08578e+02 3.56542e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61884e+04 -2.03982e+03 -2.60095e+05 6.20679e+02 -1.44822e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56079e+04 -8.92141e+04 1.13618e+06 2.97645e+02 -1.22079e+02 Constr. rmsd 3.03386e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32171999 vol min/aver 0.338! load imb.: force 8.7% pme mesh/force 1.067 Step Time 32172000 64344.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48893e+03 2.44777e+04 1.80321e+04 1.73792e+02 3.34023e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59458e+04 -2.12921e+03 -2.59374e+05 5.97899e+02 -1.44446e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54252e+04 -8.90212e+04 1.13622e+06 2.96668e+02 -1.95824e+02 Constr. rmsd 3.15879e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32172999 vol min/aver 0.343! load imb.: force 11.0% pme mesh/force 1.049 Step Time 32173000 64346.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40543e+03 2.46964e+04 1.79882e+04 1.84482e+02 3.40380e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59270e+04 -3.43124e+03 -2.57507e+05 5.77956e+02 -1.43755e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59642e+04 -8.77912e+04 1.13623e+06 2.99553e+02 -4.33327e+02 Constr. rmsd 2.98158e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32173999 vol min/aver 0.337! load imb.: force 10.4% pme mesh/force 1.081 Step Time 32174000 64348.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43339e+03 2.44453e+04 1.80516e+04 1.89992e+02 3.36879e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61962e+04 -2.53855e+03 -2.58915e+05 6.13799e+02 -1.44154e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54026e+04 -8.87514e+04 1.13629e+06 2.96547e+02 1.00315e+02 Constr. rmsd 3.03433e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32174999 vol min/aver 0.337! load imb.: force 13.0% pme mesh/force 1.060 Step Time 32175000 64350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35473e+03 2.42420e+04 1.78900e+04 2.05696e+02 3.37926e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61045e+04 -2.29668e+03 -2.59805e+05 6.24208e+02 -1.45302e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63500e+04 -8.89516e+04 1.13625e+06 3.01618e+02 -2.24535e+02 Constr. rmsd 3.10034e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32175999 vol min/aver 0.331! load imb.: force 11.6% pme mesh/force 1.046 Step Time 32176000 64352.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56848e+03 2.43828e+04 1.80888e+04 1.99267e+02 3.43783e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58735e+04 -2.01210e+03 -2.59465e+05 5.91804e+02 -1.44334e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56591e+04 -8.86753e+04 1.13639e+06 2.97920e+02 2.15593e+02 Constr. rmsd 2.98779e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32176999 vol min/aver 0.323! load imb.: force 11.7% pme mesh/force 1.085 Step Time 32177000 64354.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59176e+03 2.48761e+04 1.79824e+04 1.62197e+02 3.40417e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59105e+04 -2.16029e+03 -2.59315e+05 6.33458e+02 -1.43914e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51992e+04 -8.87152e+04 1.13638e+06 2.95458e+02 1.14103e+02 Constr. rmsd 3.11669e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32177999 vol min/aver 0.322! load imb.: force 11.0% pme mesh/force 1.081 Step Time 32178000 64356.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48617e+03 2.42640e+04 1.79857e+04 1.76121e+02 3.40272e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58082e+04 -2.52194e+03 -2.58941e+05 5.93889e+02 -1.44746e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56367e+04 -8.91091e+04 1.13626e+06 2.97799e+02 -2.59874e+02 Constr. rmsd 3.04203e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32178999 vol min/aver 0.353! load imb.: force 9.4% pme mesh/force 1.076 Step Time 32179000 64358.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51938e+03 2.43159e+04 1.79086e+04 1.71739e+02 3.46666e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60538e+04 -2.27040e+03 -2.59406e+05 6.37143e+02 -1.44603e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53171e+04 -8.92864e+04 1.13635e+06 2.96089e+02 -1.86657e+02 Constr. rmsd 3.02344e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32179999 vol min/aver 0.369! load imb.: force 11.5% pme mesh/force 1.094 Step Time 32180000 64360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52874e+03 2.39967e+04 1.81616e+04 1.50241e+02 3.39921e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60555e+04 -2.49751e+03 -2.59488e+05 6.32882e+02 -1.45061e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53680e+04 -8.96929e+04 1.13647e+06 2.96361e+02 -2.90361e+02 Constr. rmsd 2.91561e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32180999 vol min/aver 0.336! load imb.: force 11.5% pme mesh/force 1.094 Step Time 32181000 64362.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49844e+03 2.41193e+04 1.76351e+04 1.99419e+02 3.48899e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59375e+04 -2.21024e+03 -2.59545e+05 5.85213e+02 -1.45291e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55529e+04 -8.97383e+04 1.13653e+06 2.97351e+02 1.63948e+02 Constr. rmsd 3.04304e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32181999 vol min/aver 0.360! load imb.: force 9.2% pme mesh/force 1.101 Step Time 32182000 64364.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34067e+03 2.42124e+04 1.79828e+04 2.09234e+02 3.44616e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60172e+04 -2.53217e+03 -2.59297e+05 6.29216e+02 -1.44992e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51748e+04 -8.98171e+04 1.13665e+06 2.95327e+02 -1.19014e+02 Constr. rmsd 2.98088e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32182999 vol min/aver 0.350! load imb.: force 10.7% pme mesh/force 1.052 Step Time 32183000 64366.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42686e+03 2.46859e+04 1.79740e+04 2.07588e+02 3.45844e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61636e+04 -2.32690e+03 -2.59442e+05 5.82140e+02 -1.44270e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54513e+04 -8.88187e+04 1.13669e+06 2.96807e+02 -1.62821e+02 Constr. rmsd 2.93550e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32183999 vol min/aver 0.328! load imb.: force 10.0% pme mesh/force 1.067 Step Time 32184000 64368.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48539e+03 2.38647e+04 1.78740e+04 1.97668e+02 3.42564e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62095e+04 -2.58323e+03 -2.58718e+05 6.39520e+02 -1.44605e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50415e+04 -8.95636e+04 1.13654e+06 2.94614e+02 -3.94238e+02 Constr. rmsd 2.94784e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32184999 vol min/aver 0.330! load imb.: force 10.6% pme mesh/force 1.106 Step Time 32185000 64370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43674e+03 2.43542e+04 1.78952e+04 1.71972e+02 3.38464e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60771e+04 -1.62073e+03 -2.60417e+05 6.57813e+02 -1.45060e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55420e+04 -8.95177e+04 1.13664e+06 2.97293e+02 4.19080e+02 Constr. rmsd 2.97398e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32185999 vol min/aver 0.339! load imb.: force 10.0% pme mesh/force 1.085 Step Time 32186000 64372.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49407e+03 2.45454e+04 1.78414e+04 2.23018e+02 3.31824e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61888e+04 -2.36703e+03 -2.59558e+05 6.55196e+02 -1.44659e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49881e+04 -8.96705e+04 1.13667e+06 2.94328e+02 -2.21665e+02 Constr. rmsd 3.06034e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32186999 vol min/aver 0.339! load imb.: force 8.6% pme mesh/force 1.096 Step Time 32187000 64374.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63503e+03 2.41776e+04 1.76710e+04 1.86145e+02 3.34674e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61668e+04 -2.61995e+03 -2.58896e+05 6.07379e+02 -1.44725e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54545e+04 -8.92704e+04 1.13674e+06 2.96824e+02 -4.41455e+02 Constr. rmsd 2.83933e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32187999 vol min/aver 0.326! load imb.: force 8.2% pme mesh/force 1.111 Step Time 32188000 64376.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38813e+03 2.43988e+04 1.79365e+04 1.67341e+02 3.43583e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61396e+04 -2.32736e+03 -2.59083e+05 5.90816e+02 -1.44353e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42579e+04 -9.00952e+04 1.13669e+06 2.90420e+02 -3.07365e+01 Constr. rmsd 2.91126e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32188999 vol min/aver 0.322! load imb.: force 11.3% pme mesh/force 1.097 Step Time 32189000 64378.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48937e+03 2.45247e+04 1.78899e+04 1.63484e+02 3.43616e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61854e+04 -2.42086e+03 -2.59033e+05 6.13194e+02 -1.44151e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62084e+04 -8.79430e+04 1.13671e+06 3.00860e+02 1.06620e+02 Constr. rmsd 3.03370e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32189999 vol min/aver 0.333! load imb.: force 11.0% pme mesh/force 1.035 Step Time 32190000 64380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42531e+03 2.42845e+04 1.77372e+04 2.01365e+02 3.43932e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61482e+04 -3.12227e+03 -2.58105e+05 6.17274e+02 -1.44374e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46217e+04 -8.97522e+04 1.13661e+06 2.92367e+02 -2.06134e+02 Constr. rmsd 2.95231e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32190999 vol min/aver 0.326! load imb.: force 8.5% pme mesh/force 1.074 Step Time 32191000 64382.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59693e+03 2.43878e+04 1.79234e+04 2.71941e+02 3.41196e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62513e+04 -2.10133e+03 -2.59148e+05 5.79666e+02 -1.43826e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53354e+04 -8.84905e+04 1.13673e+06 2.96187e+02 -6.89952e+01 Constr. rmsd 3.07321e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32191999 vol min/aver 0.338! load imb.: force 10.8% pme mesh/force 1.087 Step Time 32192000 64384.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72104e+03 2.45751e+04 1.80777e+04 1.98184e+02 3.45509e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61192e+04 -2.59486e+03 -2.58325e+05 5.98140e+02 -1.43175e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56201e+04 -8.75549e+04 1.13683e+06 2.97711e+02 -3.09527e+02 Constr. rmsd 2.97638e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32192999 vol min/aver 0.331! load imb.: force 9.7% pme mesh/force 1.084 Step Time 32193000 64386.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55322e+03 2.46002e+04 1.78591e+04 1.59475e+02 3.31285e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58829e+04 -3.01304e+03 -2.58084e+05 6.01104e+02 -1.44128e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55629e+04 -8.85648e+04 1.13687e+06 2.97405e+02 -3.57752e+02 Constr. rmsd 2.94760e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32193999 vol min/aver 0.339! load imb.: force 9.6% pme mesh/force 1.092 Step Time 32194000 64388.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50823e+03 2.46908e+04 1.78948e+04 1.88127e+02 3.44762e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59691e+04 -2.29185e+03 -2.58924e+05 6.28915e+02 -1.43888e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53517e+04 -8.85363e+04 1.13690e+06 2.96274e+02 -1.67519e+02 Constr. rmsd 3.12390e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32194999 vol min/aver 0.341! load imb.: force 10.4% pme mesh/force 1.100 Step Time 32195000 64390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53211e+03 2.42298e+04 1.77290e+04 1.96587e+02 3.51264e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60698e+04 -2.19589e+03 -2.60156e+05 6.39711e+02 -1.45442e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56233e+04 -8.98185e+04 1.13709e+06 2.97728e+02 4.95653e+02 Constr. rmsd 2.83669e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32195999 vol min/aver 0.324! load imb.: force 12.8% pme mesh/force 1.076 Step Time 32196000 64392.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44598e+03 2.43657e+04 1.79151e+04 1.90728e+02 3.38501e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58034e+04 -2.66580e+03 -2.59139e+05 6.36187e+02 -1.45063e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51424e+04 -8.99206e+04 1.13716e+06 2.95154e+02 -1.37267e+01 Constr. rmsd 2.97557e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32196999 vol min/aver 0.325! load imb.: force 12.3% pme mesh/force 1.069 Step Time 32197000 64394.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38533e+03 2.42185e+04 1.79138e+04 1.91695e+02 3.55099e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61598e+04 -2.53433e+03 -2.59796e+05 6.22697e+02 -1.45288e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41581e+04 -9.11294e+04 1.13717e+06 2.89885e+02 4.20826e+02 Constr. rmsd 2.96974e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32197999 vol min/aver 0.337! load imb.: force 13.4% pme mesh/force 1.039 Step Time 32198000 64396.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57495e+03 2.43931e+04 1.79336e+04 1.40008e+02 3.37397e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59392e+04 -2.11196e+03 -2.59312e+05 6.16609e+02 -1.44452e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45567e+04 -8.98957e+04 1.13704e+06 2.92019e+02 -1.88952e+02 Constr. rmsd 3.12513e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32198999 vol min/aver 0.333! load imb.: force 11.1% pme mesh/force 1.067 Step Time 32199000 64398.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48410e+03 2.43072e+04 1.79060e+04 1.73814e+02 3.47349e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59385e+04 -2.18947e+03 -2.59244e+05 5.69760e+02 -1.44581e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54792e+04 -8.91018e+04 1.13696e+06 2.96957e+02 6.74253e+02 Constr. rmsd 3.07099e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32199999 vol min/aver 0.335! load imb.: force 9.4% pme mesh/force 1.087 Step Time 32200000 64400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53023e+03 2.47586e+04 1.80604e+04 1.84575e+02 3.48196e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61100e+04 -1.91824e+03 -2.59647e+05 6.31164e+02 -1.43808e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45251e+04 -8.92832e+04 1.13714e+06 2.91849e+02 1.83522e+02 Constr. rmsd 2.74839e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32200999 vol min/aver 0.355! load imb.: force 10.2% pme mesh/force 1.136 Step Time 32201000 64402.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43431e+03 2.40365e+04 1.80923e+04 1.79124e+02 3.50335e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62360e+04 -2.26020e+03 -2.59583e+05 6.36414e+02 -1.44725e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51798e+04 -8.95456e+04 1.13706e+06 2.95354e+02 2.92292e+02 Constr. rmsd 3.07680e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32201999 vol min/aver 0.336! load imb.: force 10.9% pme mesh/force 1.118 Step Time 32202000 64404.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44713e+03 2.43936e+04 1.80289e+04 1.92660e+02 3.49755e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61282e+04 -2.10525e+03 -2.59593e+05 6.04524e+02 -1.44406e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58398e+04 -8.85660e+04 1.13714e+06 2.98887e+02 3.25080e+02 Constr. rmsd 2.88651e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32202999 vol min/aver 0.330! load imb.: force 12.7% pme mesh/force 1.095 Step Time 32203000 64406.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44692e+03 2.36763e+04 1.79054e+04 2.13093e+02 3.43553e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61679e+04 -2.92029e+03 -2.58674e+05 6.08763e+02 -1.45141e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46631e+04 -9.04777e+04 1.13722e+06 2.92588e+02 -4.10356e+02 Constr. rmsd 3.04438e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32203999 vol min/aver 0.323! load imb.: force 8.9% pme mesh/force 1.135 Step Time 32204000 64408.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44734e+03 2.41543e+04 1.80327e+04 2.14791e+02 3.44492e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62268e+04 -2.20106e+03 -2.59609e+05 6.61127e+02 -1.44628e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51889e+04 -8.94388e+04 1.13731e+06 2.95403e+02 3.91766e+02 Constr. rmsd 2.94374e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32204999 vol min/aver 0.328! load imb.: force 11.4% pme mesh/force 1.070 Step Time 32205000 64410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60581e+03 2.44612e+04 1.79923e+04 1.67019e+02 3.43210e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60654e+04 -1.99516e+03 -2.59617e+05 6.22895e+02 -1.44265e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55277e+04 -8.87373e+04 1.13730e+06 2.97216e+02 2.43288e+02 Constr. rmsd 2.94177e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32205999 vol min/aver 0.360! load imb.: force 9.5% pme mesh/force 1.061 Step Time 32206000 64412.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52534e+03 2.45180e+04 1.79332e+04 1.93691e+02 3.34186e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62327e+04 -1.69787e+03 -2.59976e+05 6.20368e+02 -1.44309e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58366e+04 -8.84722e+04 1.13730e+06 2.98870e+02 -1.00572e+02 Constr. rmsd 2.91537e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32206999 vol min/aver 0.334! load imb.: force 9.7% pme mesh/force 1.115 Step Time 32207000 64414.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34318e+03 2.40791e+04 1.80612e+04 1.57256e+02 3.50417e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61698e+04 -2.18652e+03 -2.60038e+05 6.39654e+02 -1.45270e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50870e+04 -9.01831e+04 1.13732e+06 2.94858e+02 1.10558e+02 Constr. rmsd 2.87945e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32207999 vol min/aver 0.317! load imb.: force 10.5% pme mesh/force 1.110 Step Time 32208000 64416.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54539e+03 2.44351e+04 1.79956e+04 2.21361e+02 3.40793e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62095e+04 -2.65486e+03 -2.59246e+05 6.44984e+02 -1.44441e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49525e+04 -8.94881e+04 1.13732e+06 2.94138e+02 -6.20496e+02 Constr. rmsd 3.19789e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32208999 vol min/aver 0.340! load imb.: force 10.1% pme mesh/force 1.101 Step Time 32209000 64418.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35873e+03 2.46657e+04 1.81118e+04 1.64727e+02 3.31149e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60078e+04 -2.34443e+03 -2.59013e+05 6.18034e+02 -1.44119e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57126e+04 -8.84068e+04 1.13739e+06 2.98206e+02 1.89544e+02 Constr. rmsd 3.04397e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32209999 vol min/aver 0.328! load imb.: force 14.5% pme mesh/force 1.084 Step Time 32210000 64420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39036e+03 2.46439e+04 1.80145e+04 2.06001e+02 3.46332e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63057e+04 -2.19278e+03 -2.59961e+05 6.29313e+02 -1.44500e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52231e+04 -8.92772e+04 1.13757e+06 2.95586e+02 2.91307e+01 Constr. rmsd 2.93151e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32210999 vol min/aver 0.341! load imb.: force 9.4% pme mesh/force 1.097 Step Time 32211000 64422.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53823e+03 2.42947e+04 1.80424e+04 1.39334e+02 3.33811e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59706e+04 -1.65092e+03 -2.60415e+05 6.29898e+02 -1.45113e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49237e+04 -9.01891e+04 1.13745e+06 2.93983e+02 -3.05053e+02 Constr. rmsd 2.84020e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32211999 vol min/aver 0.324! load imb.: force 10.4% pme mesh/force 1.082 Step Time 32212000 64424.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38844e+03 2.39768e+04 1.80593e+04 1.91382e+02 3.46226e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61652e+04 -2.35481e+03 -2.59659e+05 6.28188e+02 -1.45143e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53504e+04 -8.97922e+04 1.13758e+06 2.96267e+02 1.76914e+02 Constr. rmsd 3.04777e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32212999 vol min/aver 0.325! load imb.: force 16.5% pme mesh/force 1.115 Step Time 32213000 64426.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48717e+03 2.42852e+04 1.81041e+04 1.79327e+02 3.39063e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60986e+04 -2.61927e+03 -2.58589e+05 6.00907e+02 -1.44063e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50529e+04 -8.90098e+04 1.13749e+06 2.94675e+02 -3.27037e+02 Constr. rmsd 2.93034e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32213999 vol min/aver 0.329! load imb.: force 9.3% pme mesh/force 1.158 Step Time 32214000 64428.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49280e+03 2.44726e+04 1.82147e+04 1.96569e+02 3.42456e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59303e+04 -2.23921e+03 -2.59374e+05 6.05574e+02 -1.44277e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55614e+04 -8.87151e+04 1.13756e+06 2.97397e+02 -3.49463e+01 Constr. rmsd 3.05824e-06 DD step 32214999 vol min/aver 0.341 load imb.: force 8.3% pme mesh/force 1.086 Step Time 32215000 64430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42027e+03 2.43739e+04 1.79565e+04 1.47106e+02 3.50072e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64099e+04 -2.43737e+03 -2.59397e+05 5.84504e+02 -1.44441e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50665e+04 -8.93748e+04 1.13770e+06 2.94747e+02 1.22171e+02 Constr. rmsd 3.03411e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32215999 vol min/aver 0.350! load imb.: force 14.8% pme mesh/force 1.076 Step Time 32216000 64432.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54357e+03 2.43546e+04 1.80318e+04 1.66408e+02 3.40688e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63420e+04 -2.60523e+03 -2.58534e+05 6.41065e+02 -1.43653e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53306e+04 -8.83226e+04 1.13767e+06 2.96161e+02 -1.70444e+02 Constr. rmsd 3.27032e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32216999 vol min/aver 0.339! load imb.: force 11.1% pme mesh/force 1.080 Step Time 32217000 64434.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35842e+03 2.44168e+04 1.82511e+04 1.57345e+02 3.55182e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62468e+04 -1.89122e+03 -2.58876e+05 6.15102e+02 -1.43170e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53642e+04 -8.78059e+04 1.13764e+06 2.96341e+02 8.16522e+01 Constr. rmsd 3.01781e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32217999 vol min/aver 0.333! load imb.: force 13.0% pme mesh/force 1.063 Step Time 32218000 64436.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52846e+03 2.41492e+04 1.80582e+04 1.81814e+02 3.46426e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61480e+04 -2.21728e+03 -2.59413e+05 5.91867e+02 -1.44508e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54844e+04 -8.90236e+04 1.13780e+06 2.96985e+02 -1.04329e+02 Constr. rmsd 3.22016e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32218999 vol min/aver 0.351! load imb.: force 11.1% pme mesh/force 1.078 Step Time 32219000 64438.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47132e+03 2.44625e+04 1.80566e+04 1.83254e+02 3.53102e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62062e+04 -1.88106e+03 -2.59693e+05 5.85183e+02 -1.44078e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52087e+04 -8.88690e+04 1.13793e+06 2.95509e+02 2.56410e+02 Constr. rmsd 2.90265e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32219999 vol min/aver 0.325! load imb.: force 10.3% pme mesh/force 1.086 Step Time 32220000 64440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35756e+03 2.44469e+04 1.79518e+04 1.64425e+02 3.53934e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62213e+04 -2.63575e+03 -2.59164e+05 5.95799e+02 -1.44523e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48552e+04 -8.96674e+04 1.13795e+06 2.93616e+02 3.82051e+02 Constr. rmsd 3.02158e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32220999 vol min/aver 0.336! load imb.: force 14.0% pme mesh/force 1.118 Step Time 32221000 64442.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51254e+03 2.40770e+04 1.79426e+04 1.58154e+02 3.46964e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61057e+04 -1.67192e+03 -2.60255e+05 6.55443e+02 -1.45006e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53336e+04 -8.96721e+04 1.13803e+06 2.96177e+02 3.97054e+02 Constr. rmsd 2.98903e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32221999 vol min/aver 0.344! load imb.: force 13.5% pme mesh/force 1.066 Step Time 32222000 64444.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52394e+03 2.48059e+04 1.78878e+04 1.84467e+02 3.31872e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63241e+04 -2.05692e+03 -2.60171e+05 6.14446e+02 -1.44568e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53843e+04 -8.91840e+04 1.13822e+06 2.96448e+02 -3.22157e+01 Constr. rmsd 3.06871e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32222999 vol min/aver 0.347! load imb.: force 9.8% pme mesh/force 1.098 Step Time 32223000 64446.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53025e+03 2.44546e+04 1.79462e+04 1.76141e+02 3.44321e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62566e+04 -2.45907e+03 -2.59250e+05 6.20820e+02 -1.44282e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52936e+04 -8.89879e+04 1.13809e+06 2.95963e+02 -9.37140e+01 Constr. rmsd 2.97095e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32223999 vol min/aver 0.330! load imb.: force 12.6% pme mesh/force 1.098 Step Time 32224000 64448.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61563e+03 2.47201e+04 1.79243e+04 1.74481e+02 3.30770e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61728e+04 -2.74119e+03 -2.58750e+05 5.95631e+02 -1.43980e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62250e+04 -8.77555e+04 1.13810e+06 3.00949e+02 -5.16635e+02 Constr. rmsd 3.14767e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32224999 vol min/aver 0.314! load imb.: force 11.1% pme mesh/force 1.089 Step Time 32225000 64450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66080e+03 2.45959e+04 1.82490e+04 1.97372e+02 3.41608e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58196e+04 -3.00978e+03 -2.58173e+05 6.45916e+02 -1.43598e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60677e+04 -8.75301e+04 1.13811e+06 3.00106e+02 -1.03990e+02 Constr. rmsd 3.07330e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32225999 vol min/aver 0.343! load imb.: force 13.9% pme mesh/force 1.112 Step Time 32226000 64452.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45903e+03 2.41972e+04 1.77771e+04 2.20736e+02 3.47861e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63199e+04 -2.54936e+03 -2.59257e+05 6.10724e+02 -1.44743e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45811e+04 -9.01624e+04 1.13819e+06 2.92149e+02 -5.90843e+01 Constr. rmsd 2.95738e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32226999 vol min/aver 0.348! load imb.: force 11.0% pme mesh/force 1.089 Step Time 32227000 64454.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44114e+03 2.44460e+04 1.78618e+04 2.08261e+02 3.38950e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61586e+04 -2.09973e+03 -2.60039e+05 6.41536e+02 -1.44992e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48433e+04 -9.01483e+04 1.13823e+06 2.93553e+02 -1.89566e+02 Constr. rmsd 2.98161e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32227999 vol min/aver 0.341! load imb.: force 14.2% pme mesh/force 1.055 Step Time 32228000 64456.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34105e+03 2.46607e+04 1.79048e+04 1.57541e+02 3.32644e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60128e+04 -2.04898e+03 -2.59963e+05 6.23904e+02 -1.44984e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51239e+04 -8.98605e+04 1.13830e+06 2.95055e+02 -2.23050e+02 Constr. rmsd 2.99433e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32228999 vol min/aver 0.346! load imb.: force 13.8% pme mesh/force 1.103 Step Time 32229000 64458.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65662e+03 2.43985e+04 1.79297e+04 1.71625e+02 3.30962e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59679e+04 -2.68219e+03 -2.58770e+05 6.62169e+02 -1.44356e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52233e+04 -8.91331e+04 1.13829e+06 2.95587e+02 -4.34780e+02 Constr. rmsd 3.02030e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32229999 vol min/aver 0.341! load imb.: force 12.8% pme mesh/force 1.096 Step Time 32230000 64460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55859e+03 2.42692e+04 1.78305e+04 1.92181e+02 3.36856e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59955e+04 -2.34740e+03 -2.59238e+05 6.06220e+02 -1.44765e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51748e+04 -8.95900e+04 1.13834e+06 2.95327e+02 -7.22070e+01 Constr. rmsd 3.11511e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32230999 vol min/aver 0.339! load imb.: force 9.7% pme mesh/force 1.096 Step Time 32231000 64462.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31427e+03 2.39677e+04 1.79640e+04 1.75430e+02 3.35812e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61856e+04 -2.91077e+03 -2.59316e+05 6.09243e+02 -1.45653e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46771e+04 -9.09755e+04 1.13837e+06 2.92664e+02 2.65069e+02 Constr. rmsd 2.88363e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32231999 vol min/aver 0.346! load imb.: force 11.1% pme mesh/force 1.089 Step Time 32232000 64464.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70288e+03 2.44652e+04 1.79190e+04 1.86176e+02 3.45256e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59634e+04 -2.43989e+03 -2.59420e+05 6.57342e+02 -1.44513e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53987e+04 -8.91147e+04 1.13851e+06 2.96525e+02 1.52835e+02 Constr. rmsd 2.95150e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32232999 vol min/aver 0.350! load imb.: force 10.7% pme mesh/force 1.067 Step Time 32233000 64466.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67635e+03 2.44386e+04 1.79360e+04 1.89808e+02 3.50376e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62270e+04 -1.87966e+03 -2.59676e+05 6.08866e+02 -1.43976e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53949e+04 -8.85807e+04 1.13852e+06 2.96505e+02 5.59740e+02 Constr. rmsd 2.92235e-06 DD step 32233999 vol min/aver 0.355 load imb.: force 10.2% pme mesh/force 1.093 Step Time 32234000 64468.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38119e+03 2.43405e+04 1.77713e+04 1.72376e+02 3.42412e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62573e+04 -2.06979e+03 -2.59811e+05 6.36508e+02 -1.44897e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48869e+04 -9.00103e+04 1.13850e+06 2.93786e+02 2.21070e+02 Constr. rmsd 2.98450e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32234999 vol min/aver 0.355! load imb.: force 10.5% pme mesh/force 1.100 Step Time 32235000 64470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65477e+03 2.42290e+04 1.79066e+04 2.06731e+02 3.49152e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61957e+04 -2.23749e+03 -2.58987e+05 6.79402e+02 -1.43861e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47189e+04 -8.91423e+04 1.13854e+06 2.92887e+02 1.96360e+01 Constr. rmsd 3.04430e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32235999 vol min/aver 0.347! load imb.: force 10.7% pme mesh/force 1.038 Step Time 32236000 64472.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31778e+03 2.43215e+04 1.79044e+04 1.33585e+02 3.36422e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60603e+04 -2.66741e+03 -2.58126e+05 6.28192e+02 -1.44063e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56948e+04 -8.83683e+04 1.13843e+06 2.98111e+02 -2.53049e+02 Constr. rmsd 3.08182e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32236999 vol min/aver 0.366! load imb.: force 10.4% pme mesh/force 1.104 Step Time 32237000 64474.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53515e+03 2.44071e+04 1.79038e+04 2.01444e+02 3.42234e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61666e+04 -2.43639e+03 -2.59147e+05 6.66538e+02 -1.44281e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64715e+04 -8.78093e+04 1.13854e+06 3.02268e+02 -3.48214e+02 Constr. rmsd 3.07066e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32237999 vol min/aver 0.346! load imb.: force 12.2% pme mesh/force 1.052 Step Time 32238000 64476.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67698e+03 2.46662e+04 1.78190e+04 1.81301e+02 3.43090e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61779e+04 -2.78889e+03 -2.57990e+05 5.89597e+02 -1.43237e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54976e+04 -8.77391e+04 1.13869e+06 2.97055e+02 -1.42086e+01 Constr. rmsd 3.11286e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32238999 vol min/aver 0.330! load imb.: force 11.6% pme mesh/force 1.043 Step Time 32239000 64478.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40780e+03 2.41268e+04 1.80933e+04 1.93440e+02 3.34540e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59307e+04 -2.75150e+03 -2.58404e+05 6.14567e+02 -1.44443e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55096e+04 -8.89337e+04 1.13861e+06 2.97119e+02 -2.08503e+02 Constr. rmsd 3.06580e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32239999 vol min/aver 0.324! load imb.: force 11.5% pme mesh/force 1.076 Step Time 32240000 64480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35768e+03 2.41503e+04 1.79014e+04 1.73793e+02 3.48159e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64164e+04 -2.20494e+03 -2.59831e+05 6.19310e+02 -1.44935e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57316e+04 -8.92037e+04 1.13862e+06 2.98308e+02 -1.23237e+02 Constr. rmsd 3.05811e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32240999 vol min/aver 0.318! load imb.: force 11.8% pme mesh/force 1.054 Step Time 32241000 64482.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22079e+03 2.47445e+04 1.79841e+04 1.82520e+02 3.46092e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62314e+04 -2.54901e+03 -2.59049e+05 6.31503e+02 -1.44142e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54693e+04 -8.86732e+04 1.13866e+06 2.96904e+02 3.01986e+02 Constr. rmsd 2.94841e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32241999 vol min/aver 0.329! load imb.: force 19.2% pme mesh/force 1.101 Step Time 32242000 64484.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43967e+03 2.41715e+04 1.79439e+04 1.89048e+02 3.40740e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64210e+04 -1.91764e+03 -2.59552e+05 5.85440e+02 -1.44311e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49073e+04 -8.94040e+04 1.13877e+06 2.93896e+02 2.96605e+02 Constr. rmsd 3.02079e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32242999 vol min/aver 0.353! load imb.: force 9.2% pme mesh/force 1.057 Step Time 32243000 64486.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39333e+03 2.42626e+04 1.81036e+04 1.48582e+02 3.49074e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59810e+04 -2.94638e+03 -2.58320e+05 6.46403e+02 -1.44240e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49931e+04 -8.92472e+04 1.13890e+06 2.94355e+02 4.25630e+02 Constr. rmsd 3.09597e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32243999 vol min/aver 0.348! load imb.: force 11.8% pme mesh/force 1.041 Step Time 32244000 64488.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49808e+03 2.40542e+04 1.81117e+04 1.59051e+02 3.49268e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60417e+04 -2.47446e+03 -2.58824e+05 5.99917e+02 -1.44341e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47020e+04 -8.96392e+04 1.13887e+06 2.92797e+02 -1.89128e+02 Constr. rmsd 3.01145e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32244999 vol min/aver 0.354! load imb.: force 11.5% pme mesh/force 1.105 Step Time 32245000 64490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38438e+03 2.44988e+04 1.78851e+04 1.66436e+02 3.50187e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62761e+04 -2.37992e+03 -2.58924e+05 6.30072e+02 -1.43961e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56664e+04 -8.82950e+04 1.13895e+06 2.97959e+02 1.93126e+02 Constr. rmsd 2.99310e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32245999 vol min/aver 0.333! load imb.: force 9.9% pme mesh/force 1.106 Step Time 32246000 64492.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47372e+03 2.40908e+04 1.80330e+04 1.88674e+02 3.53257e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63603e+04 -2.57564e+03 -2.59239e+05 6.04075e+02 -1.44531e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57926e+04 -8.87388e+04 1.13889e+06 2.98634e+02 2.07469e+01 Constr. rmsd 2.97528e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32246999 vol min/aver 0.335! load imb.: force 9.7% pme mesh/force 1.092 Step Time 32247000 64494.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48672e+03 2.41859e+04 1.79765e+04 1.59896e+02 3.47705e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62610e+04 -2.42924e+03 -2.59669e+05 6.15386e+02 -1.44935e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44939e+04 -9.04414e+04 1.13903e+06 2.91683e+02 -2.08693e+02 Constr. rmsd 3.04656e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32247999 vol min/aver 0.327! load imb.: force 13.7% pme mesh/force 1.080 Step Time 32248000 64496.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41911e+03 2.41097e+04 1.79984e+04 1.56278e+02 3.44164e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60452e+04 -2.13414e+03 -2.59965e+05 6.02590e+02 -1.45326e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48284e+04 -9.04976e+04 1.13912e+06 2.93473e+02 1.49299e+02 Constr. rmsd 2.99911e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32248999 vol min/aver 0.325! load imb.: force 9.3% pme mesh/force 1.076 Step Time 32249000 64498.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37252e+03 2.45286e+04 1.77985e+04 1.87483e+02 3.35769e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60202e+04 -1.95974e+03 -2.60434e+05 6.52455e+02 -1.45477e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51020e+04 -9.03746e+04 1.13906e+06 2.94937e+02 -8.16332e+01 Constr. rmsd 2.91128e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32249999 vol min/aver 0.321! load imb.: force 11.2% pme mesh/force 1.082 Step Time 32250000 64500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51049e+03 2.45521e+04 1.79176e+04 1.78879e+02 3.49627e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62536e+04 -2.26298e+03 -2.59205e+05 6.38273e+02 -1.43921e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53454e+04 -8.85755e+04 1.13912e+06 2.96240e+02 7.83248e+02 Constr. rmsd 2.90745e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32250999 vol min/aver 0.334! load imb.: force 12.8% pme mesh/force 1.086 Step Time 32251000 64502.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58717e+03 2.42745e+04 1.79179e+04 1.57474e+02 3.45653e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61625e+04 -2.94604e+03 -2.58657e+05 6.08312e+02 -1.44438e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59918e+04 -8.84467e+04 1.13906e+06 2.99700e+02 -4.75766e+02 Constr. rmsd 3.09420e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32251999 vol min/aver 0.337! load imb.: force 10.2% pme mesh/force 1.074 Step Time 32252000 64504.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65414e+03 2.43354e+04 1.78294e+04 2.05893e+02 3.35462e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61611e+04 -2.29226e+03 -2.59529e+05 6.39511e+02 -1.44641e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53148e+04 -8.93267e+04 1.13912e+06 2.96076e+02 -2.96306e+02 Constr. rmsd 3.05585e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32252999 vol min/aver 0.338! load imb.: force 13.0% pme mesh/force 1.082 Step Time 32253000 64506.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33411e+03 2.45355e+04 1.79670e+04 1.39636e+02 3.43938e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59343e+04 -2.25775e+03 -2.59162e+05 6.49043e+02 -1.44420e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51458e+04 -8.92746e+04 1.13918e+06 2.95172e+02 -5.13793e+01 Constr. rmsd 3.08278e-06 DD step 32253999 vol min/aver 0.341 load imb.: force 10.4% pme mesh/force 1.101 Step Time 32254000 64508.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46728e+03 2.43468e+04 1.80248e+04 1.98607e+02 3.51937e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60557e+04 -2.11909e+03 -2.59602e+05 6.01243e+02 -1.44508e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52500e+04 -8.92575e+04 1.13933e+06 2.95730e+02 2.33234e+02 Constr. rmsd 3.05055e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32254999 vol min/aver 0.354! load imb.: force 11.2% pme mesh/force 1.105 Step Time 32255000 64510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59412e+03 2.45432e+04 1.77761e+04 2.02430e+02 3.43687e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61779e+04 -2.53142e+03 -2.59285e+05 6.31059e+02 -1.44455e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49599e+04 -8.94951e+04 1.13930e+06 2.94177e+02 -2.17647e+02 Constr. rmsd 2.88049e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32255999 vol min/aver 0.352! load imb.: force 10.5% pme mesh/force 1.085 Step Time 32256000 64512.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48875e+03 2.49923e+04 1.79712e+04 1.93307e+02 3.37455e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61370e+04 -2.71913e+03 -2.58313e+05 5.89665e+02 -1.43286e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51578e+04 -8.81279e+04 1.13935e+06 2.95236e+02 -3.91997e+02 Constr. rmsd 2.99306e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32256999 vol min/aver 0.344! load imb.: force 10.6% pme mesh/force 1.088 Step Time 32257000 64514.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43575e+03 2.41692e+04 1.77721e+04 2.03116e+02 3.45812e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62640e+04 -2.34422e+03 -2.59809e+05 5.81721e+02 -1.45270e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47985e+04 -9.04710e+04 1.13943e+06 2.93313e+02 6.89151e+00 Constr. rmsd 2.92816e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32257999 vol min/aver 0.351! load imb.: force 11.0% pme mesh/force 1.076 Step Time 32258000 64516.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55070e+03 2.43291e+04 1.77880e+04 1.58232e+02 3.46829e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62898e+04 -2.32050e+03 -2.59554e+05 6.14902e+02 -1.44676e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44634e+04 -9.02124e+04 1.13954e+06 2.91520e+02 -1.16034e+02 Constr. rmsd 2.95848e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32258999 vol min/aver 0.343! load imb.: force 11.5% pme mesh/force 1.074 Step Time 32259000 64518.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62222e+03 2.40686e+04 1.79267e+04 1.59998e+02 3.45223e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60795e+04 -2.56379e+03 -2.59000e+05 6.28154e+02 -1.44626e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54263e+04 -8.91999e+04 1.13961e+06 2.96674e+02 3.11409e+02 Constr. rmsd 2.98410e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32259999 vol min/aver 0.352! load imb.: force 13.1% pme mesh/force 1.128 Step Time 32260000 64520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58539e+03 2.45397e+04 1.76611e+04 1.44584e+02 3.32726e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58866e+04 -1.54523e+03 -2.59941e+05 5.76402e+02 -1.44765e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51558e+04 -8.96096e+04 1.13941e+06 2.95226e+02 3.22674e+02 Constr. rmsd 2.94755e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32260999 vol min/aver 0.325! load imb.: force 8.2% pme mesh/force 1.108 Step Time 32261000 64522.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57672e+03 2.45267e+04 1.78990e+04 1.76599e+02 3.44380e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59360e+04 -2.44453e+03 -2.59386e+05 6.43361e+02 -1.44628e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55205e+04 -8.91075e+04 1.13955e+06 2.97178e+02 -3.95863e+02 Constr. rmsd 3.05332e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32261999 vol min/aver 0.306! load imb.: force 13.2% pme mesh/force 1.112 Step Time 32262000 64524.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42245e+03 2.43571e+04 1.79326e+04 1.43729e+02 3.54355e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63183e+04 -2.71737e+03 -2.59058e+05 6.08213e+02 -1.44449e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48441e+04 -8.96051e+04 1.13971e+06 2.93557e+02 2.58530e+02 Constr. rmsd 2.98141e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32262999 vol min/aver 0.312! load imb.: force 9.1% pme mesh/force 1.079 Step Time 32263000 64526.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43826e+03 2.44320e+04 1.77252e+04 1.91993e+02 3.31140e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60140e+04 -2.24867e+03 -2.59592e+05 5.94791e+02 -1.45133e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50431e+04 -9.00900e+04 1.13976e+06 2.94622e+02 2.83638e+02 Constr. rmsd 2.95157e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32263999 vol min/aver 0.321! load imb.: force 11.3% pme mesh/force 1.084 Step Time 32264000 64528.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56030e+03 2.42514e+04 1.77518e+04 1.74349e+02 3.43090e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61192e+04 -1.68078e+03 -2.60221e+05 5.89579e+02 -1.45025e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48318e+04 -9.01929e+04 1.13974e+06 2.93492e+02 -1.28906e+02 Constr. rmsd 2.97654e-06 DD step 32264999 vol min/aver 0.324 load imb.: force 7.8% pme mesh/force 1.069 Step Time 32265000 64530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60544e+03 2.46548e+04 1.77885e+04 1.77425e+02 3.39961e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59863e+04 -2.41027e+03 -2.59116e+05 6.21905e+02 -1.44292e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48653e+04 -8.94268e+04 1.13973e+06 2.93671e+02 6.90331e+01 Constr. rmsd 2.81983e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32265999 vol min/aver 0.337! load imb.: force 10.9% pme mesh/force 1.091 Step Time 32266000 64532.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31619e+03 2.44509e+04 1.78595e+04 1.96405e+02 3.52441e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63249e+04 -2.24270e+03 -2.60265e+05 6.41786e+02 -1.45194e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54970e+04 -8.96969e+04 1.13988e+06 2.97052e+02 4.13678e+02 Constr. rmsd 3.04016e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32266999 vol min/aver 0.351! load imb.: force 9.0% pme mesh/force 1.102 Step Time 32267000 64534.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46116e+03 2.43564e+04 1.78588e+04 2.00784e+02 3.43778e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59702e+04 -2.52567e+03 -2.59537e+05 6.38728e+02 -1.45139e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50356e+04 -9.01033e+04 1.13994e+06 2.94582e+02 -7.37249e+01 Constr. rmsd 2.98153e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32267999 vol min/aver 0.343! load imb.: force 10.0% pme mesh/force 1.080 Step Time 32268000 64536.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41959e+03 2.44461e+04 1.79955e+04 1.85909e+02 3.45156e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59070e+04 -2.84862e+03 -2.58843e+05 6.39614e+02 -1.44646e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53531e+04 -8.92933e+04 1.13998e+06 2.96282e+02 3.09277e+02 Constr. rmsd 3.26598e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32268999 vol min/aver 0.345! load imb.: force 10.6% pme mesh/force 1.099 Step Time 32269000 64538.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49195e+03 2.40673e+04 1.78908e+04 1.80011e+02 3.44719e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60261e+04 -2.85987e+03 -2.59635e+05 6.06635e+02 -1.45784e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48351e+04 -9.09494e+04 1.13993e+06 2.93509e+02 -3.33220e+02 Constr. rmsd 2.98806e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32269999 vol min/aver 0.338! load imb.: force 9.3% pme mesh/force 1.081 Step Time 32270000 64540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41250e+03 2.43734e+04 1.78677e+04 1.82062e+02 3.51930e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62590e+04 -3.14345e+03 -2.58742e+05 6.25670e+02 -1.44646e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56416e+04 -8.90044e+04 1.13977e+06 2.97826e+02 -3.88079e+02 Constr. rmsd 3.00163e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32270999 vol min/aver 0.331! load imb.: force 11.7% pme mesh/force 1.093 Step Time 32271000 64542.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48987e+03 2.45689e+04 1.78910e+04 1.73521e+02 3.38973e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60074e+04 -2.14949e+03 -2.59610e+05 6.44224e+02 -1.44595e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51303e+04 -8.94648e+04 1.13992e+06 2.95089e+02 1.78635e+01 Constr. rmsd 3.14184e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32271999 vol min/aver 0.336! load imb.: force 14.6% pme mesh/force 1.042 Step Time 32272000 64544.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52315e+03 2.42792e+04 1.79700e+04 1.85836e+02 3.46553e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61079e+04 -1.61755e+03 -2.60371e+05 6.10536e+02 -1.44847e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51950e+04 -8.96517e+04 1.14002e+06 2.95436e+02 9.55200e+01 Constr. rmsd 2.99679e-06 DD step 32272999 vol min/aver 0.345 load imb.: force 9.8% pme mesh/force 1.096 Step Time 32273000 64546.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46414e+03 2.43562e+04 1.78257e+04 1.78188e+02 3.39565e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61179e+04 -2.51569e+03 -2.58887e+05 6.01501e+02 -1.44463e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47274e+04 -8.97357e+04 1.13995e+06 2.92932e+02 1.35374e+02 Constr. rmsd 3.01404e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32273999 vol min/aver 0.360! load imb.: force 11.5% pme mesh/force 1.060 Step Time 32274000 64548.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38231e+03 2.44607e+04 1.77352e+04 1.71917e+02 3.37847e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60756e+04 -2.11059e+03 -2.59300e+05 6.16790e+02 -1.44589e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53338e+04 -8.92556e+04 1.13983e+06 2.96178e+02 -7.23940e+00 Constr. rmsd 2.97336e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32274999 vol min/aver 0.333! load imb.: force 10.1% pme mesh/force 1.101 Step Time 32275000 64550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34836e+03 2.43434e+04 1.77842e+04 1.84432e+02 3.46421e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61523e+04 -2.32430e+03 -2.58867e+05 6.26192e+02 -1.44288e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56838e+04 -8.86039e+04 1.13985e+06 2.98052e+02 -1.53229e+02 Constr. rmsd 2.95317e-06 DD step 32275999 vol min/aver 0.347 load imb.: force 9.0% pme mesh/force 1.081 Step Time 32276000 64552.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50974e+03 2.44499e+04 1.80997e+04 2.15631e+02 3.41498e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60069e+04 -1.88748e+03 -2.59643e+05 6.29761e+02 -1.44204e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54068e+04 -8.87976e+04 1.14001e+06 2.96569e+02 1.88994e+02 Constr. rmsd 3.07097e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32276999 vol min/aver 0.333! load imb.: force 10.9% pme mesh/force 1.109 Step Time 32277000 64554.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49767e+03 2.45023e+04 1.78253e+04 1.75878e+02 3.32850e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60120e+04 -2.23920e+03 -2.59212e+05 5.95343e+02 -1.44514e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55691e+04 -8.89449e+04 1.14010e+06 2.97438e+02 -8.26995e+01 Constr. rmsd 2.90503e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32277999 vol min/aver 0.341! load imb.: force 9.1% pme mesh/force 1.109 Step Time 32278000 64556.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58108e+03 2.48176e+04 1.79055e+04 1.97534e+02 3.49020e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60113e+04 -2.67247e+03 -2.58691e+05 6.03932e+02 -1.43756e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57755e+04 -8.79808e+04 1.14010e+06 2.98542e+02 -1.95351e+02 Constr. rmsd 2.94552e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32278999 vol min/aver 0.310! load imb.: force 9.9% pme mesh/force 1.082 Step Time 32279000 64558.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56237e+03 2.44775e+04 1.78253e+04 2.04809e+02 3.42288e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61246e+04 -2.48651e+03 -2.58694e+05 6.44892e+02 -1.43918e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51326e+04 -8.87855e+04 1.14009e+06 2.95101e+02 -1.71756e+02 Constr. rmsd 2.93966e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32279999 vol min/aver 0.322! load imb.: force 13.6% pme mesh/force 1.057 Step Time 32280000 64560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54033e+03 2.43132e+04 1.78094e+04 1.87715e+02 3.45143e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61091e+04 -2.61873e+03 -2.58470e+05 6.02147e+02 -1.44076e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57369e+04 -8.83389e+04 1.14001e+06 2.98336e+02 3.30359e+02 Constr. rmsd 2.94118e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32280999 vol min/aver 0.319! load imb.: force 10.2% pme mesh/force 1.104 Step Time 32281000 64562.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41020e+03 2.42323e+04 1.79719e+04 1.85955e+02 3.45620e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58665e+04 -2.96001e+03 -2.57995e+05 6.01429e+02 -1.44230e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59395e+04 -8.82905e+04 1.14032e+06 2.99420e+02 -4.80083e+01 Constr. rmsd 3.01462e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32281999 vol min/aver 0.308! load imb.: force 16.3% pme mesh/force 1.035 Step Time 32282000 64564.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42319e+03 2.45552e+04 1.81489e+04 1.69340e+02 3.43978e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59453e+04 -2.36675e+03 -2.58882e+05 6.01730e+02 -1.43965e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55519e+04 -8.84131e+04 1.14037e+06 2.97346e+02 4.52768e+02 Constr. rmsd 3.04587e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32282999 vol min/aver 0.329! load imb.: force 12.2% pme mesh/force 1.072 Step Time 32283000 64566.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54058e+03 2.44637e+04 1.76942e+04 2.19135e+02 3.37113e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58397e+04 -2.84121e+03 -2.58626e+05 5.80956e+02 -1.44758e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60165e+04 -8.87412e+04 1.14028e+06 2.99833e+02 2.30491e+02 Constr. rmsd 3.03373e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32283999 vol min/aver 0.347! load imb.: force 7.8% pme mesh/force 1.072 Step Time 32284000 64568.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47903e+03 2.40595e+04 1.78453e+04 2.18840e+02 3.44273e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60795e+04 -2.35589e+03 -2.59555e+05 5.62387e+02 -1.45224e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51240e+04 -9.00997e+04 1.14039e+06 2.95055e+02 1.34224e+02 Constr. rmsd 2.92034e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32284999 vol min/aver 0.344! load imb.: force 10.6% pme mesh/force 1.102 Step Time 32285000 64570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54721e+03 2.46165e+04 1.77745e+04 1.58136e+02 3.43224e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61750e+04 -2.92545e+03 -2.58871e+05 6.41286e+02 -1.44452e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53560e+04 -8.90956e+04 1.14048e+06 2.96297e+02 9.04433e+01 Constr. rmsd 2.96504e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32285999 vol min/aver 0.336! load imb.: force 9.8% pme mesh/force 1.094 Step Time 32286000 64572.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63919e+03 2.47828e+04 1.78307e+04 2.00658e+02 3.51235e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59093e+04 -1.99340e+03 -2.58142e+05 6.34431e+02 -1.42626e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52711e+04 -8.73544e+04 1.14037e+06 2.95843e+02 -2.48628e+02 Constr. rmsd 2.99462e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32286999 vol min/aver 0.350! load imb.: force 9.8% pme mesh/force 1.108 Step Time 32287000 64574.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48916e+03 2.45427e+04 1.77685e+04 1.79833e+02 3.47282e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60939e+04 -2.10474e+03 -2.59093e+05 5.94033e+02 -1.44057e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58359e+04 -8.82207e+04 1.14044e+06 2.98866e+02 7.40342e+01 Constr. rmsd 3.05183e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32287999 vol min/aver 0.346! load imb.: force 10.3% pme mesh/force 1.090 Step Time 32288000 64576.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51951e+03 2.45411e+04 1.79112e+04 1.89783e+02 3.44415e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57740e+04 -2.58877e+03 -2.58314e+05 6.24346e+02 -1.43898e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58701e+04 -8.80282e+04 1.14055e+06 2.99049e+02 -2.81401e+02 Constr. rmsd 2.96586e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32288999 vol min/aver 0.337! load imb.: force 11.5% pme mesh/force 1.078 Step Time 32289000 64578.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29480e+03 2.46248e+04 1.77944e+04 1.97303e+02 3.40001e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58379e+04 -1.80453e+03 -2.59256e+05 5.64686e+02 -1.44346e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56035e+04 -8.87427e+04 1.14049e+06 2.97622e+02 5.26837e+02 Constr. rmsd 3.09888e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32289999 vol min/aver 0.325! load imb.: force 9.9% pme mesh/force 1.092 Step Time 32290000 64580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59584e+03 2.44003e+04 1.79611e+04 1.86392e+02 3.48100e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59482e+04 -2.55575e+03 -2.58836e+05 6.43172e+02 -1.44176e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44116e+04 -8.97646e+04 1.14051e+06 2.91242e+02 1.72150e+02 Constr. rmsd 2.90471e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32290999 vol min/aver 0.311! load imb.: force 9.8% pme mesh/force 1.080 Step Time 32291000 64582.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62050e+03 2.46916e+04 1.77585e+04 2.09716e+02 3.35450e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60073e+04 -2.21833e+03 -2.58684e+05 6.27915e+02 -1.43632e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50125e+04 -8.86197e+04 1.14050e+06 2.94458e+02 4.37901e+02 Constr. rmsd 3.00692e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32291999 vol min/aver 0.323! load imb.: force 14.9% pme mesh/force 1.082 Step Time 32292000 64584.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50146e+03 2.46816e+04 1.78998e+04 1.50734e+02 3.40667e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59411e+04 -2.77196e+03 -2.58532e+05 6.02366e+02 -1.44120e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58135e+04 -8.83063e+04 1.14062e+06 2.98746e+02 -5.09611e+01 Constr. rmsd 3.01595e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32292999 vol min/aver 0.341! load imb.: force 11.0% pme mesh/force 1.060 Step Time 32293000 64586.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44034e+03 2.49551e+04 1.77217e+04 1.58601e+02 3.31824e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61114e+04 -2.47412e+03 -2.58653e+05 5.97828e+02 -1.43824e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51440e+04 -8.86795e+04 1.14071e+06 2.95163e+02 -2.19589e+02 Constr. rmsd 2.92687e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32293999 vol min/aver 0.339! load imb.: force 11.9% pme mesh/force 1.044 Step Time 32294000 64588.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41756e+03 2.42526e+04 1.77973e+04 1.77204e+02 3.46318e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62627e+04 -2.34270e+03 -2.59234e+05 5.97678e+02 -1.44608e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54319e+04 -8.91761e+04 1.14079e+06 2.96704e+02 -3.77870e+01 Constr. rmsd 2.98058e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32294999 vol min/aver 0.347! load imb.: force 12.4% pme mesh/force 1.100 Step Time 32295000 64590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71659e+03 2.41609e+04 1.78999e+04 1.66295e+02 3.42877e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61966e+04 -2.41043e+03 -2.59518e+05 6.06733e+02 -1.44752e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52888e+04 -8.94634e+04 1.14081e+06 2.95937e+02 -4.95009e+02 Constr. rmsd 2.99514e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32295999 vol min/aver 0.345! load imb.: force 8.4% pme mesh/force 1.098 Step Time 32296000 64592.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49469e+03 2.43227e+04 1.78078e+04 1.85349e+02 3.42349e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62339e+04 -2.44933e+03 -2.59411e+05 5.97227e+02 -1.44795e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46730e+04 -9.01221e+04 1.14087e+06 2.92641e+02 -1.55025e+02 Constr. rmsd 3.13417e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32296999 vol min/aver 0.332! load imb.: force 9.1% pme mesh/force 1.046 Step Time 32297000 64594.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58993e+03 2.39105e+04 1.78837e+04 2.09340e+02 3.42656e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62102e+04 -2.71327e+03 -2.59581e+05 6.30247e+02 -1.45434e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47352e+04 -9.06985e+04 1.14102e+06 2.92974e+02 -2.58064e+02 Constr. rmsd 2.91674e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32297999 vol min/aver 0.323! load imb.: force 10.0% pme mesh/force 1.058 Step Time 32298000 64596.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63240e+03 2.44020e+04 1.78998e+04 2.12086e+02 3.43029e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60150e+04 -2.28882e+03 -2.58958e+05 6.02802e+02 -1.44052e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54031e+04 -8.86492e+04 1.14105e+06 2.96549e+02 2.12490e+01 Constr. rmsd 2.98104e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32298999 vol min/aver 0.336! load imb.: force 11.2% pme mesh/force 1.088 Step Time 32299000 64598.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65035e+03 2.46224e+04 1.79609e+04 1.90371e+02 3.46936e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60786e+04 -2.42247e+03 -2.58852e+05 5.81000e+02 -1.43721e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56754e+04 -8.80459e+04 1.14102e+06 2.98007e+02 1.96942e+02 Constr. rmsd 2.95673e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32299999 vol min/aver 0.341! load imb.: force 12.2% pme mesh/force 1.105 Step Time 32300000 64600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54589e+03 2.40651e+04 1.78154e+04 1.85773e+02 3.43866e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60731e+04 -1.77081e+03 -2.59432e+05 5.98555e+02 -1.44481e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57867e+04 -8.86941e+04 1.14087e+06 2.98602e+02 1.00401e+02 Constr. rmsd 2.98950e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32300999 vol min/aver 0.330! load imb.: force 12.1% pme mesh/force 1.050 Step Time 32301000 64602.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50169e+03 2.44998e+04 1.78048e+04 2.30034e+02 3.41006e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61060e+04 -1.90319e+03 -2.59514e+05 6.25695e+02 -1.44239e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53654e+04 -8.88737e+04 1.14091e+06 2.96347e+02 2.02815e+02 Constr. rmsd 2.95497e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32301999 vol min/aver 0.329! load imb.: force 8.9% pme mesh/force 1.070 Step Time 32302000 64604.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50168e+03 2.44592e+04 1.78523e+04 2.09838e+02 3.50586e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61570e+04 -2.39542e+03 -2.58709e+05 6.52148e+02 -1.43767e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51775e+04 -8.85891e+04 1.14089e+06 2.95342e+02 -1.40958e+02 Constr. rmsd 3.01922e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32302999 vol min/aver 0.331! load imb.: force 14.6% pme mesh/force 1.045 Step Time 32303000 64606.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52198e+03 2.42672e+04 1.79666e+04 1.49461e+02 3.40027e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59752e+04 -1.92501e+03 -2.59100e+05 6.14480e+02 -1.44130e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56613e+04 -8.84683e+04 1.14083e+06 2.97931e+02 -3.24476e+02 Constr. rmsd 3.05258e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32303999 vol min/aver 0.334! load imb.: force 10.9% pme mesh/force 1.089 Step Time 32304000 64608.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47417e+03 2.45148e+04 1.78552e+04 2.08042e+02 3.35308e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59751e+04 -2.15755e+03 -2.58907e+05 6.06619e+02 -1.44077e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58376e+04 -8.82397e+04 1.14083e+06 2.98875e+02 2.73868e+02 Constr. rmsd 3.04491e-06 DD step 32304999 vol min/aver 0.319 load imb.: force 9.7% pme mesh/force 1.063 Step Time 32305000 64610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50569e+03 2.41561e+04 1.79019e+04 1.57528e+02 3.50344e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61153e+04 -2.72114e+03 -2.58967e+05 6.35447e+02 -1.44712e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58721e+04 -8.88402e+04 1.14096e+06 2.99060e+02 -5.93900e+01 Constr. rmsd 3.17392e-06 DD step 32305999 vol min/aver 0.319 load imb.: force 13.9% pme mesh/force 1.066 Step Time 32306000 64612.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57904e+03 2.42641e+04 1.76909e+04 2.39525e+02 3.40160e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62359e+04 -2.38467e+03 -2.59416e+05 6.47784e+02 -1.44741e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53179e+04 -8.94235e+04 1.14105e+06 2.96093e+02 -2.69852e+02 Constr. rmsd 3.00163e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32306999 vol min/aver 0.346! load imb.: force 8.2% pme mesh/force 1.137 Step Time 32307000 64614.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50058e+03 2.47566e+04 1.78795e+04 2.09086e+02 3.29670e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60567e+04 -2.74093e+03 -2.57996e+05 6.67965e+02 -1.43369e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58331e+04 -8.75363e+04 1.14107e+06 2.98851e+02 -6.12730e+02 Constr. rmsd 2.97867e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32307999 vol min/aver 0.355! load imb.: force 12.7% pme mesh/force 1.120 Step Time 32308000 64616.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53590e+03 2.46799e+04 1.77453e+04 1.34528e+02 3.32660e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62326e+04 -2.65074e+03 -2.59124e+05 6.36328e+02 -1.44483e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56026e+04 -8.88806e+04 1.14107e+06 2.97617e+02 -6.21304e+02 Constr. rmsd 3.01117e-06 DD step 32308999 vol min/aver 0.352 load imb.: force 9.6% pme mesh/force 1.123 Step Time 32309000 64618.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51362e+03 2.41147e+04 1.80310e+04 1.78625e+02 3.42890e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62910e+04 -2.17494e+03 -2.59509e+05 6.30645e+02 -1.44496e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.39754e+04 -9.05203e+04 1.14119e+06 2.88907e+02 -1.67497e+02 Constr. rmsd 3.11748e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32309999 vol min/aver 0.343! load imb.: force 12.1% pme mesh/force 1.088 Step Time 32310000 64620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58892e+03 2.42283e+04 1.78578e+04 1.81993e+02 3.39908e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63863e+04 -2.35752e+03 -2.59644e+05 6.82237e+02 -1.44677e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54274e+04 -8.92495e+04 1.14123e+06 2.96679e+02 -1.94495e+02 Constr. rmsd 2.93168e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32310999 vol min/aver 0.366! load imb.: force 13.8% pme mesh/force 1.073 Step Time 32311000 64622.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49256e+03 2.46555e+04 1.80373e+04 1.97945e+02 3.49349e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61929e+04 -2.45919e+03 -2.58685e+05 6.57465e+02 -1.43417e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55381e+04 -8.78792e+04 1.14132e+06 2.97272e+02 2.90307e+02 Constr. rmsd 3.02225e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32311999 vol min/aver 0.349! load imb.: force 9.3% pme mesh/force 1.064 Step Time 32312000 64624.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66971e+03 2.43955e+04 1.80153e+04 1.88142e+02 3.45320e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59907e+04 -2.33520e+03 -2.58411e+05 6.39775e+02 -1.43394e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47066e+04 -8.86877e+04 1.14145e+06 2.92821e+02 -1.14555e+02 Constr. rmsd 2.90395e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32312999 vol min/aver 0.345! load imb.: force 8.7% pme mesh/force 1.133 Step Time 32313000 64626.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47628e+03 2.50550e+04 1.79247e+04 1.91334e+02 3.45868e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60504e+04 -2.02754e+03 -2.59251e+05 5.68807e+02 -1.43554e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50150e+04 -8.85386e+04 1.14160e+06 2.94472e+02 7.11506e+02 Constr. rmsd 2.99971e-06 DD step 32313999 vol min/aver 0.349 load imb.: force 10.1% pme mesh/force 1.078 Step Time 32314000 64628.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51960e+03 2.46260e+04 1.81202e+04 1.84471e+02 3.54426e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61939e+04 -2.88293e+03 -2.58336e+05 6.06153e+02 -1.43424e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55229e+04 -8.79011e+04 1.14141e+06 2.97190e+02 -4.84812e+02 Constr. rmsd 3.01185e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32314999 vol min/aver 0.341! load imb.: force 9.3% pme mesh/force 1.098 Step Time 32315000 64630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48677e+03 2.43993e+04 1.80009e+04 1.74670e+02 3.45610e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61392e+04 -2.07708e+03 -2.58690e+05 6.28428e+02 -1.43482e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61173e+04 -8.73647e+04 1.14144e+06 3.00372e+02 -7.95649e+01 Constr. rmsd 3.08792e-06 DD step 32315999 vol min/aver 0.325 load imb.: force 12.9% pme mesh/force 1.095 Step Time 32316000 64632.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44281e+03 2.44820e+04 1.79487e+04 1.91182e+02 3.36020e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61406e+04 -2.73498e+03 -2.58335e+05 6.01008e+02 -1.43903e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48186e+04 -8.90845e+04 1.14140e+06 2.93421e+02 -5.79162e+02 Constr. rmsd 3.06468e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32316999 vol min/aver 0.322! load imb.: force 9.4% pme mesh/force 1.101 Step Time 32317000 64634.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65714e+03 2.39563e+04 1.80559e+04 2.11144e+02 3.36975e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59454e+04 -1.61962e+03 -2.59866e+05 6.02602e+02 -1.44687e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54533e+04 -8.92339e+04 1.14141e+06 2.96818e+02 1.21886e+02 Constr. rmsd 3.06262e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32317999 vol min/aver 0.362! load imb.: force 10.2% pme mesh/force 1.064 Step Time 32318000 64636.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52382e+03 2.43901e+04 1.79130e+04 1.95399e+02 3.37335e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59080e+04 -2.53708e+03 -2.58868e+05 6.00098e+02 -1.44501e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57379e+04 -8.87634e+04 1.14152e+06 2.98341e+02 4.71094e+01 Constr. rmsd 2.99762e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32318999 vol min/aver 0.357! load imb.: force 12.3% pme mesh/force 1.088 Step Time 32319000 64638.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58504e+03 2.43454e+04 1.80794e+04 1.82875e+02 3.47702e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62895e+04 -2.06566e+03 -2.59334e+05 6.38300e+02 -1.43802e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48924e+04 -8.89092e+04 1.14170e+06 2.93816e+02 1.70837e+02 Constr. rmsd 3.05081e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32319999 vol min/aver 0.366! load imb.: force 11.6% pme mesh/force 1.081 Step Time 32320000 64640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.76823e+03 2.43101e+04 1.79704e+04 2.01500e+02 3.41256e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59244e+04 -1.84879e+03 -2.59221e+05 6.14653e+02 -1.43868e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49323e+04 -8.89359e+04 1.14169e+06 2.94029e+02 -2.79793e+02 Constr. rmsd 3.00820e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32320999 vol min/aver 0.319! load imb.: force 17.1% pme mesh/force 1.071 Step Time 32321000 64642.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54985e+03 2.42621e+04 1.79742e+04 1.80302e+02 3.44606e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60228e+04 -2.35087e+03 -2.59032e+05 6.33011e+02 -1.44314e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49244e+04 -8.93901e+04 1.14182e+06 2.93987e+02 3.39113e+02 Constr. rmsd 2.95237e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32321999 vol min/aver 0.311! load imb.: force 9.1% pme mesh/force 1.046 Step Time 32322000 64644.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32718e+03 2.44014e+04 1.78219e+04 1.49057e+02 3.46568e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63197e+04 -2.01981e+03 -2.59688e+05 6.22977e+02 -1.44600e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54841e+04 -8.91162e+04 1.14197e+06 2.96983e+02 3.02876e+02 Constr. rmsd 3.03888e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32322999 vol min/aver 0.313! load imb.: force 10.4% pme mesh/force 1.079 Step Time 32323000 64646.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49814e+03 2.41673e+04 1.79718e+04 1.61757e+02 3.49064e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60757e+04 -2.06180e+03 -2.59276e+05 5.74676e+02 -1.44398e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55048e+04 -8.88931e+04 1.14196e+06 2.97094e+02 -6.18569e+01 Constr. rmsd 2.98237e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32323999 vol min/aver 0.302! load imb.: force 11.7% pme mesh/force 1.075 Step Time 32324000 64648.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48518e+03 2.40550e+04 1.79315e+04 1.81877e+02 3.50899e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62532e+04 -2.62579e+03 -2.58632e+05 5.76466e+02 -1.44265e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47817e+04 -8.94837e+04 1.14201e+06 2.93223e+02 1.13582e+02 Constr. rmsd 3.04018e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32324999 vol min/aver 0.333! load imb.: force 10.8% pme mesh/force 1.094 Step Time 32325000 64650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49204e+03 2.45183e+04 1.77938e+04 2.05455e+02 3.38420e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61676e+04 -2.48601e+03 -2.59821e+05 6.07365e+02 -1.45139e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50051e+04 -9.01335e+04 1.14208e+06 2.94419e+02 1.34706e+02 Constr. rmsd 3.02065e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32325999 vol min/aver 0.336! load imb.: force 13.6% pme mesh/force 1.084 Step Time 32326000 64652.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35697e+03 2.43464e+04 1.78596e+04 1.75913e+02 3.38595e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59463e+04 -1.38024e+03 -2.59794e+05 6.12444e+02 -1.44491e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54084e+04 -8.90826e+04 1.14191e+06 2.96578e+02 5.66147e+02 Constr. rmsd 3.08991e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32326999 vol min/aver 0.330! load imb.: force 12.0% pme mesh/force 1.050 Step Time 32327000 64654.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47765e+03 2.43776e+04 1.80211e+04 1.63237e+02 3.39551e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63257e+04 -2.29275e+03 -2.59226e+05 6.11325e+02 -1.44147e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49275e+04 -8.92194e+04 1.14180e+06 2.94003e+02 -2.60607e+02 Constr. rmsd 3.00418e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32327999 vol min/aver 0.321! load imb.: force 13.2% pme mesh/force 1.129 Step Time 32328000 64656.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48536e+03 2.43880e+04 1.77794e+04 2.23265e+02 3.37751e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62098e+04 -2.03958e+03 -2.60062e+05 6.15796e+02 -1.45022e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42935e+04 -9.07290e+04 1.14192e+06 2.90610e+02 9.64043e+01 Constr. rmsd 2.88042e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32328999 vol min/aver 0.312! load imb.: force 13.3% pme mesh/force 1.069 Step Time 32329000 64658.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46131e+03 2.39159e+04 1.80108e+04 1.98959e+02 3.47284e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63283e+04 -2.52283e+03 -2.59570e+05 5.73965e+02 -1.45130e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58824e+04 -8.92480e+04 1.14214e+06 2.99114e+02 3.08134e+02 Constr. rmsd 3.07418e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32329999 vol min/aver 0.329! load imb.: force 8.4% pme mesh/force 1.107 Step Time 32330000 64660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53941e+03 2.43214e+04 1.76807e+04 1.90701e+02 3.31544e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61992e+04 -2.84497e+03 -2.59136e+05 6.34171e+02 -1.45100e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54352e+04 -8.96652e+04 1.14195e+06 2.96721e+02 -4.94738e+02 Constr. rmsd 2.93675e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32330999 vol min/aver 0.342! load imb.: force 9.9% pme mesh/force 1.099 Step Time 32331000 64662.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55640e+03 2.41821e+04 1.78153e+04 1.86648e+02 3.35334e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60959e+04 -2.33930e+03 -2.59388e+05 6.06521e+02 -1.44931e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53126e+04 -8.96186e+04 1.14203e+06 2.96065e+02 -3.39281e+02 Constr. rmsd 3.09011e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32331999 vol min/aver 0.332! load imb.: force 11.7% pme mesh/force 1.124 Step Time 32332000 64664.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33220e+03 2.43473e+04 1.78627e+04 2.25627e+02 3.35476e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62349e+04 -2.63212e+03 -2.58995e+05 6.27883e+02 -1.44642e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48748e+04 -8.97670e+04 1.14209e+06 2.93721e+02 -1.18075e+01 Constr. rmsd 2.95521e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32332999 vol min/aver 0.313! load imb.: force 10.2% pme mesh/force 1.090 Step Time 32333000 64666.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45939e+03 2.42755e+04 1.77132e+04 1.84545e+02 3.42873e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62284e+04 -2.43621e+03 -2.59977e+05 6.24843e+02 -1.45499e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47391e+04 -9.07599e+04 1.14214e+06 2.92995e+02 1.10070e+02 Constr. rmsd 2.91180e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32333999 vol min/aver 0.327! load imb.: force 10.4% pme mesh/force 1.105 Step Time 32334000 64668.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47607e+03 2.42885e+04 1.77919e+04 1.99268e+02 3.47872e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61785e+04 -1.45350e+03 -2.60658e+05 6.01363e+02 -1.45097e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51544e+04 -8.99424e+04 1.14221e+06 2.95218e+02 -8.99951e+01 Constr. rmsd 2.96972e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32334999 vol min/aver 0.290! load imb.: force 11.7% pme mesh/force 1.101 Step Time 32335000 64670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52922e+03 2.44393e+04 1.77272e+04 2.14457e+02 3.43667e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62542e+04 -2.45596e+03 -2.59628e+05 5.85272e+02 -1.44897e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57656e+04 -8.91318e+04 1.14224e+06 2.98489e+02 -2.04905e+02 Constr. rmsd 3.04759e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32335999 vol min/aver 0.303! load imb.: force 11.7% pme mesh/force 1.102 Step Time 32336000 64672.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44139e+03 2.40470e+04 1.79154e+04 1.63980e+02 3.45499e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62228e+04 -2.44457e+03 -2.59693e+05 5.79460e+02 -1.45312e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45358e+04 -9.07764e+04 1.14220e+06 2.91907e+02 -1.89635e+02 Constr. rmsd 2.94483e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32336999 vol min/aver 0.317! load imb.: force 10.7% pme mesh/force 1.093 Step Time 32337000 64674.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46694e+03 2.45129e+04 1.78514e+04 1.89008e+02 3.41687e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59973e+04 -2.46956e+03 -2.59675e+05 6.05763e+02 -1.45104e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59666e+04 -8.91378e+04 1.14222e+06 2.99565e+02 -5.58426e+02 Constr. rmsd 3.03620e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32337999 vol min/aver 0.315! load imb.: force 11.7% pme mesh/force 1.123 Step Time 32338000 64676.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66838e+03 2.43661e+04 1.79444e+04 1.69115e+02 3.39938e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59502e+04 -2.62648e+03 -2.58830e+05 6.13362e+02 -1.44346e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45786e+04 -8.97670e+04 1.14225e+06 2.92136e+02 -2.20860e+02 Constr. rmsd 3.11567e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32338999 vol min/aver 0.310! load imb.: force 12.1% pme mesh/force 1.083 Step Time 32339000 64678.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57409e+03 2.42297e+04 1.77709e+04 1.96114e+02 3.40518e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62673e+04 -2.52499e+03 -2.59555e+05 5.88144e+02 -1.45049e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53100e+04 -8.97386e+04 1.14227e+06 2.96051e+02 -2.44715e+02 Constr. rmsd 3.02347e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32339999 vol min/aver 0.350! load imb.: force 9.2% pme mesh/force 1.150 Step Time 32340000 64680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43683e+03 2.44522e+04 1.78856e+04 1.75709e+02 3.37107e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59821e+04 -2.42571e+03 -2.58890e+05 6.22885e+02 -1.44389e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48281e+04 -8.95611e+04 1.14235e+06 2.93472e+02 2.26668e+02 Constr. rmsd 3.06636e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32340999 vol min/aver 0.344! load imb.: force 13.7% pme mesh/force 1.107 Step Time 32341000 64682.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68610e+03 2.41114e+04 1.79320e+04 2.13398e+02 3.39763e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61551e+04 -1.83699e+03 -2.59764e+05 6.55754e+02 -1.44449e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55282e+04 -8.89212e+04 1.14248e+06 2.97219e+02 -1.56602e+02 Constr. rmsd 3.07297e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32341999 vol min/aver 0.342! load imb.: force 14.0% pme mesh/force 1.085 Step Time 32342000 64684.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34880e+03 2.41787e+04 1.79338e+04 1.71627e+02 3.44600e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63869e+04 -1.67065e+03 -2.59703e+05 6.02513e+02 -1.44306e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57617e+04 -8.85439e+04 1.14251e+06 2.98469e+02 3.62927e+02 Constr. rmsd 3.23377e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32342999 vol min/aver 0.339! load imb.: force 15.4% pme mesh/force 1.060 Step Time 32343000 64686.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36418e+03 2.42152e+04 1.78684e+04 1.71835e+02 3.50175e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62360e+04 -2.76366e+03 -2.58294e+05 6.09659e+02 -1.44090e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56395e+04 -8.84507e+04 1.14252e+06 2.97815e+02 2.94048e+02 Constr. rmsd 3.11816e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32343999 vol min/aver 0.331! load imb.: force 12.9% pme mesh/force 1.066 Step Time 32344000 64688.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33721e+03 2.40145e+04 1.78846e+04 1.66935e+02 3.48233e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61748e+04 -1.74326e+03 -2.59817e+05 5.81913e+02 -1.44918e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48250e+04 -9.00933e+04 1.14260e+06 2.93455e+02 2.31244e+02 Constr. rmsd 3.02738e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32344999 vol min/aver 0.352! load imb.: force 9.0% pme mesh/force 1.124 Step Time 32345000 64690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46554e+03 2.38535e+04 1.79283e+04 1.59048e+02 3.46592e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62251e+04 -2.04325e+03 -2.59802e+05 5.72350e+02 -1.45176e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48615e+04 -9.03142e+04 1.14255e+06 2.93650e+02 9.54436e+00 Constr. rmsd 3.00622e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32345999 vol min/aver 0.348! load imb.: force 9.1% pme mesh/force 1.078 Step Time 32346000 64692.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66441e+03 2.42872e+04 1.79796e+04 2.26130e+02 3.37686e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62819e+04 -3.02934e+03 -2.58879e+05 5.80178e+02 -1.44512e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53005e+04 -8.92110e+04 1.14261e+06 2.96000e+02 -6.30602e+02 Constr. rmsd 2.97681e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32346999 vol min/aver 0.345! load imb.: force 9.9% pme mesh/force 1.076 Step Time 32347000 64694.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67636e+03 2.44279e+04 1.78726e+04 2.04563e+02 3.52344e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60878e+04 -2.39909e+03 -2.59180e+05 6.23743e+02 -1.44163e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56206e+04 -8.85426e+04 1.14266e+06 2.97713e+02 5.35094e+01 Constr. rmsd 2.98682e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32347999 vol min/aver 0.337! load imb.: force 12.6% pme mesh/force 1.097 Step Time 32348000 64696.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40039e+03 2.44422e+04 1.78500e+04 1.56970e+02 3.42999e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61622e+04 -2.07207e+03 -2.59357e+05 6.13988e+02 -1.44374e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57631e+04 -8.86106e+04 1.14276e+06 2.98476e+02 1.78562e+02 Constr. rmsd 3.02780e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32348999 vol min/aver 0.339! load imb.: force 10.1% pme mesh/force 1.106 Step Time 32349000 64698.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63290e+03 2.47148e+04 1.77685e+04 1.89963e+02 3.43487e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61524e+04 -2.32128e+03 -2.59692e+05 6.04024e+02 -1.44515e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51148e+04 -8.94006e+04 1.14277e+06 2.95006e+02 -5.92008e+01 Constr. rmsd 3.06285e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32349999 vol min/aver 0.349! load imb.: force 9.7% pme mesh/force 1.084 Step Time 32350000 64700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56704e+03 2.37606e+04 1.78839e+04 1.69870e+02 3.50579e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62792e+04 -2.02916e+03 -2.59569e+05 5.86298e+02 -1.44846e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50671e+04 -8.97788e+04 1.14268e+06 2.94751e+02 -1.62827e+02 Constr. rmsd 2.99106e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32350999 vol min/aver 0.343! load imb.: force 11.4% pme mesh/force 1.080 Step Time 32351000 64702.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50550e+03 2.46354e+04 1.77969e+04 1.92943e+02 3.39238e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62599e+04 -2.13372e+03 -2.59504e+05 5.88835e+02 -1.44266e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48486e+04 -8.94173e+04 1.14283e+06 2.93581e+02 -1.19050e+02 Constr. rmsd 2.88723e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32351999 vol min/aver 0.341! load imb.: force 12.3% pme mesh/force 1.051 Step Time 32352000 64704.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42981e+03 2.43494e+04 1.77858e+04 1.61594e+02 3.36041e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61426e+04 -2.23956e+03 -2.59435e+05 6.30602e+02 -1.44814e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49509e+04 -8.98632e+04 1.14284e+06 2.94129e+02 -3.46428e+02 Constr. rmsd 2.90951e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32352999 vol min/aver 0.318! load imb.: force 14.5% pme mesh/force 1.057 Step Time 32353000 64706.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55841e+03 2.43308e+04 1.78106e+04 1.96519e+02 3.39765e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64731e+04 -1.71511e+03 -2.60792e+05 6.18627e+02 -1.45121e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47805e+04 -9.03406e+04 1.14293e+06 2.93217e+02 -2.88599e+02 Constr. rmsd 2.85256e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32353999 vol min/aver 0.339! load imb.: force 11.9% pme mesh/force 1.074 Step Time 32354000 64708.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32189e+03 2.46559e+04 1.77946e+04 2.08208e+02 3.41868e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62650e+04 -2.32485e+03 -2.59751e+05 6.15647e+02 -1.44796e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50697e+04 -8.97265e+04 1.14307e+06 2.94765e+02 5.22759e+01 Constr. rmsd 2.99331e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32354999 vol min/aver 0.345! load imb.: force 13.6% pme mesh/force 1.096 Step Time 32355000 64710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40144e+03 2.43975e+04 1.79279e+04 1.58715e+02 3.42447e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61637e+04 -2.37159e+03 -2.59852e+05 6.15897e+02 -1.45134e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51280e+04 -9.00060e+04 1.14306e+06 2.95077e+02 1.52861e+02 Constr. rmsd 3.09433e-06 DD step 32355999 vol min/aver 0.336 load imb.: force 11.2% pme mesh/force 1.077 Step Time 32356000 64712.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58587e+03 2.43792e+04 1.79220e+04 1.80654e+02 3.37129e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61003e+04 -2.26535e+03 -2.59250e+05 6.46684e+02 -1.44330e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47828e+04 -8.95469e+04 1.14305e+06 2.93229e+02 1.43396e+02 Constr. rmsd 2.98195e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32356999 vol min/aver 0.347! load imb.: force 10.8% pme mesh/force 1.089 Step Time 32357000 64714.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51104e+03 2.45404e+04 1.78523e+04 1.91366e+02 3.39289e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64290e+04 -2.05250e+03 -2.59546e+05 6.17825e+02 -1.44063e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47384e+04 -8.93248e+04 1.14306e+06 2.92991e+02 3.81065e+02 Constr. rmsd 2.92551e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32357999 vol min/aver 0.356! load imb.: force 10.0% pme mesh/force 1.069 Step Time 32358000 64716.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63560e+03 2.40458e+04 1.79919e+04 1.81837e+02 3.45091e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64170e+04 -2.29225e+03 -2.59566e+05 5.94237e+02 -1.44541e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51353e+04 -8.94060e+04 1.14322e+06 2.95116e+02 2.33437e+00 Constr. rmsd 2.99633e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32358999 vol min/aver 0.346! load imb.: force 9.5% pme mesh/force 1.062 Step Time 32359000 64718.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40534e+03 2.44171e+04 1.79266e+04 1.56752e+02 3.36878e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62686e+04 -2.61244e+03 -2.58550e+05 6.36499e+02 -1.43983e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52376e+04 -8.87452e+04 1.14321e+06 2.95663e+02 2.02755e+02 Constr. rmsd 2.95495e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32359999 vol min/aver 0.337! load imb.: force 13.7% pme mesh/force 1.083 Step Time 32360000 64720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35680e+03 2.43025e+04 1.77310e+04 1.91452e+02 3.34578e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64351e+04 -2.42199e+03 -2.59162e+05 6.07054e+02 -1.44614e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47815e+04 -8.98328e+04 1.14334e+06 2.93222e+02 -3.33520e+02 Constr. rmsd 3.12606e-06 DD step 32360999 vol min/aver 0.328 load imb.: force 10.0% pme mesh/force 1.086 Step Time 32361000 64722.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59912e+03 2.42878e+04 1.75970e+04 1.97971e+02 3.35638e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63876e+04 -1.93152e+03 -2.59766e+05 6.15647e+02 -1.44656e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48005e+04 -8.98553e+04 1.14341e+06 2.93324e+02 -3.16684e+02 Constr. rmsd 2.93435e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32361999 vol min/aver 0.337! load imb.: force 11.9% pme mesh/force 1.072 Step Time 32362000 64724.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44219e+03 2.42124e+04 1.79566e+04 2.07846e+02 3.39689e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64455e+04 -1.96072e+03 -2.59764e+05 6.42550e+02 -1.44421e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51625e+04 -8.92588e+04 1.14342e+06 2.95261e+02 2.26637e+02 Constr. rmsd 3.02098e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32362999 vol min/aver 0.341! load imb.: force 12.8% pme mesh/force 1.105 Step Time 32363000 64726.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36987e+03 2.44748e+04 1.76888e+04 1.92522e+02 3.51385e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64946e+04 -2.53029e+03 -2.59185e+05 5.96532e+02 -1.44384e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52394e+04 -8.91445e+04 1.14363e+06 2.95673e+02 2.52176e+02 Constr. rmsd 3.07278e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32363999 vol min/aver 0.339! load imb.: force 16.4% pme mesh/force 1.045 Step Time 32364000 64728.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43943e+03 2.41923e+04 1.78076e+04 1.69823e+02 3.51067e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65776e+04 -2.25646e+03 -2.59969e+05 6.24504e+02 -1.44904e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52088e+04 -8.96951e+04 1.14362e+06 2.95509e+02 9.86891e+01 Constr. rmsd 3.00782e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32364999 vol min/aver 0.353! load imb.: force 11.1% pme mesh/force 1.058 Step Time 32365000 64730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62242e+03 2.42022e+04 1.76934e+04 2.23492e+02 3.33435e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64171e+04 -1.84145e+03 -2.59886e+05 6.14802e+02 -1.44620e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56712e+04 -8.89483e+04 1.14364e+06 2.97984e+02 -2.94038e+02 Constr. rmsd 3.00289e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32365999 vol min/aver 0.334! load imb.: force 9.8% pme mesh/force 1.076 Step Time 32366000 64732.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52249e+03 2.44981e+04 1.78052e+04 2.02122e+02 3.42199e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63315e+04 -2.28703e+03 -2.59583e+05 6.09486e+02 -1.44479e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56488e+04 -8.88301e+04 1.14366e+06 2.97864e+02 3.96257e+01 Constr. rmsd 3.08721e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32366999 vol min/aver 0.354! load imb.: force 11.0% pme mesh/force 1.060 Step Time 32367000 64734.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51292e+03 2.42841e+04 1.79480e+04 1.89820e+02 3.42446e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63336e+04 -1.90708e+03 -2.59454e+05 5.96725e+02 -1.44071e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59729e+04 -8.80980e+04 1.14352e+06 2.99599e+02 6.85554e+02 Constr. rmsd 3.00478e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32367999 vol min/aver 0.330! load imb.: force 9.8% pme mesh/force 1.096 Step Time 32368000 64736.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59706e+03 2.45793e+04 1.76423e+04 1.97140e+02 3.44214e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65605e+04 -2.48177e+03 -2.59113e+05 6.13507e+02 -1.43963e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47342e+04 -8.92288e+04 1.14361e+06 2.92969e+02 7.85830e+01 Constr. rmsd 3.04891e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32368999 vol min/aver 0.312! load imb.: force 12.3% pme mesh/force 1.070 Step Time 32369000 64738.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33924e+03 2.40139e+04 1.76062e+04 1.85053e+02 3.49013e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66611e+04 -1.94318e+03 -2.60009e+05 6.59982e+02 -1.44997e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44770e+04 -9.05201e+04 1.14349e+06 2.91592e+02 4.12896e+02 Constr. rmsd 2.95249e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32369999 vol min/aver 0.338! load imb.: force 9.9% pme mesh/force 1.100 Step Time 32370000 64740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40258e+03 2.41174e+04 1.77802e+04 1.82224e+02 3.48546e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66382e+04 -2.51341e+03 -2.59271e+05 6.14112e+02 -1.44564e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48528e+04 -8.97110e+04 1.14357e+06 2.93604e+02 4.51416e+02 Constr. rmsd 3.10378e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32370999 vol min/aver 0.330! load imb.: force 11.0% pme mesh/force 1.110 Step Time 32371000 64742.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35811e+03 2.45341e+04 1.76996e+04 1.86603e+02 3.33672e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63223e+04 -2.58567e+03 -2.59280e+05 6.29438e+02 -1.44798e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46879e+04 -9.01106e+04 1.14367e+06 2.92721e+02 -5.63451e+02 Constr. rmsd 2.91751e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32371999 vol min/aver 0.337! load imb.: force 10.3% pme mesh/force 1.112 Step Time 32372000 64744.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29964e+03 2.43200e+04 1.77215e+04 1.88221e+02 3.52819e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66004e+04 -2.61231e+03 -2.59430e+05 5.91695e+02 -1.44793e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53130e+04 -8.94799e+04 1.14355e+06 2.96067e+02 1.58363e+02 Constr. rmsd 2.95379e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32372999 vol min/aver 0.305! load imb.: force 10.3% pme mesh/force 1.096 Step Time 32373000 64746.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50710e+03 2.49386e+04 1.77421e+04 1.67085e+02 3.35666e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65128e+04 -1.77665e+03 -2.60032e+05 6.42040e+02 -1.43942e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51561e+04 -8.87858e+04 1.14363e+06 2.95227e+02 3.86091e+01 Constr. rmsd 2.98278e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32373999 vol min/aver 0.293! load imb.: force 11.4% pme mesh/force 1.085 Step Time 32374000 64748.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68076e+03 2.39207e+04 1.78310e+04 1.60883e+02 3.45767e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65750e+04 -2.44437e+03 -2.59354e+05 6.17316e+02 -1.44555e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45834e+04 -8.99713e+04 1.14382e+06 2.92162e+02 -1.45428e+02 Constr. rmsd 3.02701e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32374999 vol min/aver 0.333! load imb.: force 11.5% pme mesh/force 1.050 Step Time 32375000 64750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45365e+03 2.42406e+04 1.76820e+04 2.17124e+02 3.29228e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64533e+04 -2.15059e+03 -2.60160e+05 6.43900e+02 -1.45328e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51955e+04 -9.01326e+04 1.14370e+06 2.95438e+02 -5.56578e+02 Constr. rmsd 3.05411e-06 DD step 32375999 vol min/aver 0.333 load imb.: force 8.9% pme mesh/force 1.101 Step Time 32376000 64752.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50792e+03 2.40153e+04 1.76879e+04 2.05070e+02 3.46639e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.68041e+04 -2.37386e+03 -2.59908e+05 6.07213e+02 -1.44988e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47224e+04 -9.02656e+04 1.14378e+06 2.92906e+02 -2.00327e+02 Constr. rmsd 2.95033e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32376999 vol min/aver 0.326! load imb.: force 9.9% pme mesh/force 1.106 Step Time 32377000 64754.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46410e+03 2.39469e+04 1.78892e+04 2.01958e+02 3.43956e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64577e+04 -2.61992e+03 -2.59056e+05 6.33550e+02 -1.44643e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49649e+04 -8.96779e+04 1.14375e+06 2.94204e+02 -6.70425e+02 Constr. rmsd 3.03242e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32377999 vol min/aver 0.340! load imb.: force 14.5% pme mesh/force 1.057 Step Time 32378000 64756.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50298e+03 2.41124e+04 1.79661e+04 1.42466e+02 3.42600e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63057e+04 -2.21365e+03 -2.59122e+05 6.27335e+02 -1.44253e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48574e+04 -8.93954e+04 1.14379e+06 2.93628e+02 5.77100e+00 Constr. rmsd 3.07507e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32378999 vol min/aver 0.345! load imb.: force 9.5% pme mesh/force 1.058 Step Time 32379000 64758.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51465e+03 2.49276e+04 1.75648e+04 2.41420e+02 3.42630e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62386e+04 -1.88251e+03 -2.59250e+05 6.65262e+02 -1.43554e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52161e+04 -8.83377e+04 1.14395e+06 2.95548e+02 5.09431e+02 Constr. rmsd 2.87028e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32379999 vol min/aver 0.350! load imb.: force 10.6% pme mesh/force 1.052 Step Time 32380000 64760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50121e+03 2.43783e+04 1.76939e+04 2.06858e+02 3.33729e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65257e+04 -3.04630e+03 -2.58782e+05 6.60039e+02 -1.44525e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54341e+04 -8.90914e+04 1.14392e+06 2.96715e+02 -4.14414e+02 Constr. rmsd 2.98136e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32380999 vol min/aver 0.343! load imb.: force 12.7% pme mesh/force 1.045 Step Time 32381000 64762.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48000e+03 2.42345e+04 1.79423e+04 1.93374e+02 3.47146e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63409e+04 -2.33115e+03 -2.59198e+05 5.96215e+02 -1.44271e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47660e+04 -8.95050e+04 1.14398e+06 2.93139e+02 4.25732e+01 Constr. rmsd 2.97093e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32381999 vol min/aver 0.358! load imb.: force 11.9% pme mesh/force 1.111 Step Time 32382000 64764.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57183e+03 2.38961e+04 1.75975e+04 2.23047e+02 3.43918e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65311e+04 -1.54283e+03 -2.59899e+05 5.80325e+02 -1.44603e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54325e+04 -8.91706e+04 1.14393e+06 2.96707e+02 4.32652e+02 Constr. rmsd 3.00825e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32382999 vol min/aver 0.328! load imb.: force 10.4% pme mesh/force 1.056 Step Time 32383000 64766.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39235e+03 2.43131e+04 1.78633e+04 1.68623e+02 3.42563e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60657e+04 -2.60887e+03 -2.58132e+05 5.86425e+02 -1.43926e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54116e+04 -8.85140e+04 1.14404e+06 2.96595e+02 1.65440e+02 Constr. rmsd 3.09410e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32383999 vol min/aver 0.343! load imb.: force 9.3% pme mesh/force 1.085 Step Time 32384000 64768.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47334e+03 2.42988e+04 1.78769e+04 1.77138e+02 3.40428e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62341e+04 -1.87968e+03 -2.59516e+05 5.96156e+02 -1.44335e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54251e+04 -8.89100e+04 1.14402e+06 2.96667e+02 -8.22827e+01 Constr. rmsd 2.94951e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32384999 vol min/aver 0.342! load imb.: force 9.1% pme mesh/force 1.050 Step Time 32385000 64770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45245e+03 2.45153e+04 1.80039e+04 1.84498e+02 3.39354e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63734e+04 -2.16568e+03 -2.59311e+05 5.99998e+02 -1.43954e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59950e+04 -8.79589e+04 1.14398e+06 2.99718e+02 -9.19509e+01 Constr. rmsd 3.06684e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32385999 vol min/aver 0.338! load imb.: force 10.0% pme mesh/force 1.097 Step Time 32386000 64772.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48662e+03 2.44688e+04 1.79568e+04 1.66485e+02 3.38596e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61685e+04 -1.36245e+03 -2.60025e+05 5.96932e+02 -1.44157e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49315e+04 -8.92255e+04 1.14394e+06 2.94025e+02 -1.46241e+02 Constr. rmsd 3.01569e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32386999 vol min/aver 0.333! load imb.: force 9.4% pme mesh/force 1.081 Step Time 32387000 64774.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50103e+03 2.40162e+04 1.77375e+04 1.83679e+02 3.44139e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64079e+04 -2.46658e+03 -2.59404e+05 6.61376e+02 -1.44921e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47653e+04 -9.01557e+04 1.14409e+06 2.93135e+02 -2.62751e+02 Constr. rmsd 2.99048e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32387999 vol min/aver 0.340! load imb.: force 10.4% pme mesh/force 1.068 Step Time 32388000 64776.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33010e+03 2.44205e+04 1.78935e+04 2.00375e+02 3.43102e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61277e+04 -1.76175e+03 -2.59495e+05 5.94686e+02 -1.44259e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49494e+04 -8.93095e+04 1.14407e+06 2.94121e+02 1.86430e+02 Constr. rmsd 2.92586e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32388999 vol min/aver 0.337! load imb.: force 10.6% pme mesh/force 1.089 Step Time 32389000 64778.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50150e+03 2.41666e+04 1.79063e+04 1.78190e+02 3.38076e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60713e+04 -2.24841e+03 -2.59407e+05 5.91576e+02 -1.44859e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48229e+04 -9.00360e+04 1.14418e+06 2.93444e+02 -1.92332e+02 Constr. rmsd 2.98753e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32389999 vol min/aver 0.347! load imb.: force 14.2% pme mesh/force 1.086 Step Time 32390000 64780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52940e+03 2.46761e+04 1.78403e+04 1.67987e+02 3.33468e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60247e+04 -1.49739e+03 -2.59577e+05 6.10734e+02 -1.43891e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58257e+04 -8.80651e+04 1.14428e+06 2.98811e+02 3.45658e+01 Constr. rmsd 3.02201e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32390999 vol min/aver 0.355! load imb.: force 11.8% pme mesh/force 1.093 Step Time 32391000 64782.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33993e+03 2.46684e+04 1.78770e+04 1.64707e+02 3.47258e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63309e+04 -2.04444e+03 -2.58557e+05 6.39239e+02 -1.43109e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59300e+04 -8.71785e+04 1.14425e+06 2.99369e+02 3.28050e+01 Constr. rmsd 2.99724e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32391999 vol min/aver 0.336! load imb.: force 11.2% pme mesh/force 1.048 Step Time 32392000 64784.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57020e+03 2.42892e+04 1.80073e+04 1.86278e+02 3.47346e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64662e+04 -1.74260e+03 -2.59089e+05 6.37877e+02 -1.43201e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53898e+04 -8.78110e+04 1.14431e+06 2.96478e+02 1.76339e+01 Constr. rmsd 2.96516e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32392999 vol min/aver 0.351! load imb.: force 12.4% pme mesh/force 1.077 Step Time 32393000 64786.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46875e+03 2.45337e+04 1.77869e+04 2.04320e+02 3.38538e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63663e+04 -2.44626e+03 -2.58732e+05 6.47702e+02 -1.43785e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57926e+04 -8.79929e+04 1.14419e+06 2.98634e+02 6.91057e+01 Constr. rmsd 3.00719e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32393999 vol min/aver 0.338! load imb.: force 10.4% pme mesh/force 1.130 Step Time 32394000 64788.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51423e+03 2.41016e+04 1.79468e+04 1.75202e+02 3.40767e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62612e+04 -2.07315e+03 -2.59108e+05 6.10320e+02 -1.44164e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49601e+04 -8.92044e+04 1.14418e+06 2.94178e+02 -1.05001e+02 Constr. rmsd 2.95529e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32394999 vol min/aver 0.344! load imb.: force 9.7% pme mesh/force 1.063 Step Time 32395000 64790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61958e+03 2.47169e+04 1.77637e+04 2.09549e+02 3.33633e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63028e+04 -2.35707e+03 -2.58857e+05 5.78573e+02 -1.43687e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43830e+04 -8.93039e+04 1.14435e+06 2.91089e+02 -9.09353e+01 Constr. rmsd 2.98767e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32395999 vol min/aver 0.342! load imb.: force 8.8% pme mesh/force 1.073 Step Time 32396000 64792.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57814e+03 2.46629e+04 1.80747e+04 1.83556e+02 3.47850e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63569e+04 -2.81003e+03 -2.58365e+05 6.33255e+02 -1.43207e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47930e+04 -8.84144e+04 1.14442e+06 2.93284e+02 -3.03327e+02 Constr. rmsd 3.07006e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32396999 vol min/aver 0.339! load imb.: force 9.1% pme mesh/force 1.093 Step Time 32397000 64794.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35815e+03 2.43357e+04 1.79484e+04 1.72983e+02 3.52090e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64466e+04 -2.68128e+03 -2.58397e+05 6.25528e+02 -1.43670e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59208e+04 -8.77492e+04 1.14454e+06 2.99320e+02 1.88699e+02 Constr. rmsd 3.05242e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32397999 vol min/aver 0.359! load imb.: force 11.4% pme mesh/force 1.068 Step Time 32398000 64796.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32569e+03 2.46632e+04 1.78863e+04 2.00597e+02 3.51840e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62063e+04 -2.17863e+03 -2.59171e+05 6.20420e+02 -1.43928e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56219e+04 -8.83066e+04 1.14473e+06 2.97720e+02 1.28053e+02 Constr. rmsd 2.96049e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32398999 vol min/aver 0.370! load imb.: force 11.4% pme mesh/force 1.058 Step Time 32399000 64798.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59078e+03 2.47534e+04 1.80593e+04 1.52825e+02 3.47437e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63502e+04 -2.04293e+03 -2.59379e+05 6.29610e+02 -1.43412e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53271e+04 -8.80847e+04 1.14472e+06 2.96142e+02 -2.56389e+01 Constr. rmsd 3.06566e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32399999 vol min/aver 0.368! load imb.: force 11.4% pme mesh/force 1.075 Step Time 32400000 64800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56327e+03 2.46212e+04 1.80231e+04 1.92506e+02 3.43750e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62568e+04 -2.54630e+03 -2.59049e+05 6.73641e+02 -1.43827e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56816e+04 -8.81456e+04 1.14474e+06 2.98040e+02 -1.57030e+02 Constr. rmsd 3.08831e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32400999 vol min/aver 0.357! load imb.: force 10.8% pme mesh/force 1.083 Step Time 32401000 64802.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47256e+03 2.46943e+04 1.78918e+04 1.94707e+02 3.36732e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63372e+04 -2.71244e+03 -2.58250e+05 6.29771e+02 -1.43374e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57531e+04 -8.76212e+04 1.14471e+06 2.98423e+02 -4.89747e+02 Constr. rmsd 3.06673e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32401999 vol min/aver 0.360! load imb.: force 12.5% pme mesh/force 1.096 Step Time 32402000 64804.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49743e+03 2.46970e+04 1.78635e+04 1.85790e+02 3.27382e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63385e+04 -2.33360e+03 -2.58775e+05 6.58059e+02 -1.43595e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52201e+04 -8.83748e+04 1.14483e+06 2.95570e+02 -1.48683e+02 Constr. rmsd 2.97413e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32402999 vol min/aver 0.358! load imb.: force 10.2% pme mesh/force 1.048 Step Time 32403000 64806.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39160e+03 2.48463e+04 1.78900e+04 1.77008e+02 3.46740e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64105e+04 -2.65775e+03 -2.58671e+05 6.35477e+02 -1.43510e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53090e+04 -8.82009e+04 1.14487e+06 2.96046e+02 5.76642e+02 Constr. rmsd 2.89891e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32403999 vol min/aver 0.366! load imb.: force 8.2% pme mesh/force 1.064 Step Time 32404000 64808.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57753e+03 2.45490e+04 1.78976e+04 2.19568e+02 3.39499e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63184e+04 -2.57860e+03 -2.58776e+05 6.28634e+02 -1.43769e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57720e+04 -8.79973e+04 1.14500e+06 2.98524e+02 3.85312e+01 Constr. rmsd 3.04681e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32404999 vol min/aver 0.356! load imb.: force 12.4% pme mesh/force 1.031 Step Time 32405000 64810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71559e+03 2.41555e+04 1.79398e+04 2.50088e+02 3.36804e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62438e+04 -2.28582e+03 -2.59106e+05 6.55417e+02 -1.44064e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51086e+04 -8.89555e+04 1.14517e+06 2.94973e+02 -1.04097e+02 Constr. rmsd 2.88586e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32405999 vol min/aver 0.350! load imb.: force 10.3% pme mesh/force 1.072 Step Time 32406000 64812.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53417e+03 2.40747e+04 1.80177e+04 1.86911e+02 3.47006e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63760e+04 -2.06892e+03 -2.59518e+05 6.02381e+02 -1.44325e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51794e+04 -8.91459e+04 1.14496e+06 2.95352e+02 1.75981e+02 Constr. rmsd 3.01982e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32406999 vol min/aver 0.369! load imb.: force 12.0% pme mesh/force 1.045 Step Time 32407000 64814.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47845e+03 2.45345e+04 1.80664e+04 1.82964e+02 3.47173e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61775e+04 -1.92950e+03 -2.59420e+05 6.61333e+02 -1.43776e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50848e+04 -8.86916e+04 1.14510e+06 2.94846e+02 2.14276e+02 Constr. rmsd 3.11100e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32407999 vol min/aver 0.365! load imb.: force 10.9% pme mesh/force 1.064 Step Time 32408000 64816.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44568e+03 2.40778e+04 1.80694e+04 1.59701e+02 3.44084e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62945e+04 -2.11343e+03 -2.58892e+05 6.07936e+02 -1.43909e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56564e+04 -8.82528e+04 1.14507e+06 2.97905e+02 1.87722e+02 Constr. rmsd 3.03719e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32408999 vol min/aver 0.361! load imb.: force 10.3% pme mesh/force 1.084 Step Time 32409000 64818.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47066e+03 2.45266e+04 1.80854e+04 2.12834e+02 3.46976e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61764e+04 -2.19573e+03 -2.59183e+05 5.92480e+02 -1.43845e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46872e+04 -8.91578e+04 1.14514e+06 2.92718e+02 3.80251e+02 Constr. rmsd 2.98918e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32409999 vol min/aver 0.364! load imb.: force 12.7% pme mesh/force 1.118 Step Time 32410000 64820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54523e+03 2.45503e+04 1.79836e+04 1.86791e+02 3.49721e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64469e+04 -3.43029e+03 -2.57972e+05 6.09596e+02 -1.43582e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56596e+04 -8.79228e+04 1.14517e+06 2.97922e+02 -5.40900e+02 Constr. rmsd 3.15128e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32410999 vol min/aver 0.364! load imb.: force 10.4% pme mesh/force 1.055 Step Time 32411000 64822.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41804e+03 2.45241e+04 1.79928e+04 2.04840e+02 3.47850e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63722e+04 -2.19597e+03 -2.59360e+05 6.09333e+02 -1.43957e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53322e+04 -8.86244e+04 1.14534e+06 2.96170e+02 9.10823e+01 Constr. rmsd 2.91910e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32411999 vol min/aver 0.369! load imb.: force 12.7% pme mesh/force 1.086 Step Time 32412000 64824.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42081e+03 2.44142e+04 1.78847e+04 1.74943e+02 3.49934e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63281e+04 -2.17415e+03 -2.59490e+05 6.28277e+02 -1.44314e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60065e+04 -8.83078e+04 1.14533e+06 2.99779e+02 3.58866e+02 Constr. rmsd 3.16624e-06 DD step 32412999 vol min/aver 0.342 load imb.: force 12.2% pme mesh/force 1.074 Step Time 32413000 64826.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50484e+03 2.38111e+04 1.77827e+04 1.72987e+02 3.45418e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67242e+04 -2.16048e+03 -2.60186e+05 6.24052e+02 -1.45273e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50989e+04 -9.01736e+04 1.14534e+06 2.94921e+02 -1.05206e+02 Constr. rmsd 3.13305e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32413999 vol min/aver 0.340! load imb.: force 12.9% pme mesh/force 1.095 Step Time 32414000 64828.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51525e+03 2.45153e+04 1.78241e+04 1.77756e+02 3.44345e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63609e+04 -2.00368e+03 -2.59830e+05 6.10621e+02 -1.44386e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45612e+04 -8.98249e+04 1.14536e+06 2.92043e+02 4.77004e+02 Constr. rmsd 2.98779e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32414999 vol min/aver 0.342! load imb.: force 9.7% pme mesh/force 1.087 Step Time 32415000 64830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47866e+03 2.43111e+04 1.78963e+04 1.85747e+02 3.40597e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61887e+04 -1.61889e+03 -2.60400e+05 6.03578e+02 -1.44949e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55791e+04 -8.93701e+04 1.14549e+06 2.97492e+02 6.11558e+02 Constr. rmsd 3.01395e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32415999 vol min/aver 0.347! load imb.: force 12.2% pme mesh/force 1.033 Step Time 32416000 64832.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57653e+03 2.42196e+04 1.77941e+04 2.36749e+02 3.48796e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62384e+04 -2.77464e+03 -2.59438e+05 5.86467e+02 -1.45072e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46827e+04 -9.03898e+04 1.14542e+06 2.92693e+02 -2.58768e+02 Constr. rmsd 2.81767e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32416999 vol min/aver 0.357! load imb.: force 11.7% pme mesh/force 1.029 Step Time 32417000 64834.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64140e+03 2.45449e+04 1.78364e+04 1.69534e+02 3.40641e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64202e+04 -1.92919e+03 -2.59991e+05 6.32448e+02 -1.44269e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53859e+04 -8.88830e+04 1.14543e+06 2.96457e+02 5.99431e+01 Constr. rmsd 2.94966e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32417999 vol min/aver 0.355! load imb.: force 22.4% pme mesh/force 1.022 Step Time 32418000 64836.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56792e+03 2.46701e+04 1.79621e+04 1.36873e+02 3.48749e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63865e+04 -1.66319e+03 -2.60492e+05 5.76691e+02 -1.44368e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56091e+04 -8.87584e+04 1.14561e+06 2.97652e+02 2.83547e+02 Constr. rmsd 3.02239e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32418999 vol min/aver 0.362! load imb.: force 14.6% pme mesh/force 1.049 Step Time 32419000 64838.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47858e+03 2.48454e+04 1.80981e+04 2.03716e+02 3.45025e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62541e+04 -3.14297e+03 -2.58344e+05 6.36111e+02 -1.43521e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63861e+04 -8.71348e+04 1.14558e+06 3.01811e+02 1.72781e+02 Constr. rmsd 3.04581e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32419999 vol min/aver 0.352! load imb.: force 9.7% pme mesh/force 1.067 Step Time 32420000 64840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67774e+03 2.47212e+04 1.77698e+04 1.98435e+02 3.45928e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62980e+04 -2.34664e+03 -2.58823e+05 6.24586e+02 -1.43420e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55852e+04 -8.78349e+04 1.14555e+06 2.97524e+02 -4.60501e+02 Constr. rmsd 2.98758e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32420999 vol min/aver 0.360! load imb.: force 11.7% pme mesh/force 1.081 Step Time 32421000 64842.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36710e+03 2.48018e+04 1.78241e+04 1.86661e+02 3.46082e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60926e+04 -2.21400e+03 -2.58895e+05 6.16520e+02 -1.43760e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49295e+04 -8.88304e+04 1.14560e+06 2.94014e+02 2.93045e+02 Constr. rmsd 3.14788e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32421999 vol min/aver 0.351! load imb.: force 11.7% pme mesh/force 1.077 Step Time 32422000 64844.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47835e+03 2.42224e+04 1.78525e+04 1.81357e+02 3.39229e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63815e+04 -2.13894e+03 -2.59713e+05 6.29724e+02 -1.44714e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55736e+04 -8.91400e+04 1.14557e+06 2.97462e+02 -4.60079e+02 Constr. rmsd 3.06887e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32422999 vol min/aver 0.355! load imb.: force 14.7% pme mesh/force 1.069 Step Time 32423000 64846.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49231e+03 2.40237e+04 1.80257e+04 1.88182e+02 3.49985e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62952e+04 -2.09647e+03 -2.59771e+05 6.22869e+02 -1.44719e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47883e+04 -8.99310e+04 1.14560e+06 2.93258e+02 -7.40894e+01 Constr. rmsd 2.92510e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32423999 vol min/aver 0.367! load imb.: force 10.3% pme mesh/force 1.109 Step Time 32424000 64848.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53293e+03 2.42435e+04 1.79997e+04 2.09589e+02 3.42356e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62758e+04 -2.39836e+03 -2.59505e+05 6.16703e+02 -1.44602e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54714e+04 -8.91304e+04 1.14564e+06 2.96915e+02 -2.83537e+02 Constr. rmsd 2.98587e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32424999 vol min/aver 0.354! load imb.: force 12.8% pme mesh/force 1.040 Step Time 32425000 64850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.20641e+03 2.42257e+04 1.78629e+04 2.33194e+02 3.50082e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63447e+04 -2.20454e+03 -2.59452e+05 6.07687e+02 -1.44675e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56343e+04 -8.90405e+04 1.14567e+06 2.97787e+02 -2.63732e+01 Constr. rmsd 3.06399e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32425999 vol min/aver 0.348! load imb.: force 11.1% pme mesh/force 1.062 Step Time 32426000 64852.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33644e+03 2.39639e+04 1.80370e+04 1.89347e+02 3.53478e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64492e+04 -2.75451e+03 -2.58775e+05 6.00858e+02 -1.44418e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50687e+04 -8.93492e+04 1.14578e+06 2.94760e+02 3.71816e+02 Constr. rmsd 3.10431e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32426999 vol min/aver 0.359! load imb.: force 10.8% pme mesh/force 1.064 Step Time 32427000 64854.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50113e+03 2.45294e+04 1.80446e+04 2.00524e+02 3.53434e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63714e+04 -1.99171e+03 -2.60074e+05 6.51239e+02 -1.44234e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50599e+04 -8.91737e+04 1.14588e+06 2.94712e+02 3.59002e+02 Constr. rmsd 2.84263e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32427999 vol min/aver 0.332! load imb.: force 13.8% pme mesh/force 1.094 Step Time 32428000 64856.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43021e+03 2.43334e+04 1.78606e+04 1.79892e+02 3.44084e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63080e+04 -2.37543e+03 -2.59621e+05 6.29499e+02 -1.44814e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47096e+04 -9.01046e+04 1.14599e+06 2.92837e+02 -1.28588e+02 Constr. rmsd 2.94437e-06 DD step 32428999 vol min/aver 0.359 load imb.: force 8.9% pme mesh/force 1.073 Step Time 32429000 64858.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41522e+03 2.43549e+04 1.79403e+04 2.21633e+02 3.40698e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63486e+04 -2.78289e+03 -2.59494e+05 6.40299e+02 -1.44949e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49102e+04 -9.00391e+04 1.14600e+06 2.93911e+02 -1.53777e+01 Constr. rmsd 3.10698e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32429999 vol min/aver 0.351! load imb.: force 10.7% pme mesh/force 1.100 Step Time 32430000 64860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30932e+03 2.46878e+04 1.78683e+04 2.14284e+02 3.43947e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62513e+04 -2.04323e+03 -2.59891e+05 6.14131e+02 -1.44549e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59809e+04 -8.85682e+04 1.14591e+06 2.99642e+02 6.31809e+02 Constr. rmsd 3.01920e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32430999 vol min/aver 0.356! load imb.: force 11.8% pme mesh/force 1.085 Step Time 32431000 64862.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37987e+03 2.41902e+04 1.80863e+04 2.07174e+02 3.49039e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64698e+04 -2.44291e+03 -2.59501e+05 5.74541e+02 -1.44546e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48928e+04 -8.96528e+04 1.14599e+06 2.93818e+02 1.08628e+02 Constr. rmsd 2.94962e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32431999 vol min/aver 0.344! load imb.: force 13.0% pme mesh/force 1.083 Step Time 32432000 64864.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46059e+03 2.43343e+04 1.79550e+04 1.97309e+02 3.41701e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63644e+04 -1.96868e+03 -2.59981e+05 5.82814e+02 -1.44639e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46441e+04 -8.99946e+04 1.14599e+06 2.92487e+02 4.72351e+02 Constr. rmsd 2.98444e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32432999 vol min/aver 0.332! load imb.: force 12.2% pme mesh/force 1.085 Step Time 32433000 64866.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51982e+03 2.42523e+04 1.79532e+04 1.74608e+02 3.47600e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64368e+04 -1.94894e+03 -2.59617e+05 6.58209e+02 -1.44095e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45355e+04 -8.95599e+04 1.14600e+06 2.91906e+02 -6.25816e+01 Constr. rmsd 3.02117e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32433999 vol min/aver 0.339! load imb.: force 14.5% pme mesh/force 1.075 Step Time 32434000 64868.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47862e+03 2.45661e+04 1.80624e+04 1.93273e+02 3.39446e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61612e+04 -2.29807e+03 -2.59089e+05 6.47156e+02 -1.43884e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51203e+04 -8.87635e+04 1.14597e+06 2.95036e+02 -6.24741e+02 Constr. rmsd 2.94568e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32434999 vol min/aver 0.358! load imb.: force 12.1% pme mesh/force 1.064 Step Time 32435000 64870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49070e+03 2.43950e+04 1.78987e+04 2.21359e+02 3.44162e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62991e+04 -2.25578e+03 -2.59461e+05 6.19030e+02 -1.44352e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54926e+04 -8.88592e+04 1.14621e+06 2.97028e+02 -2.33375e+02 Constr. rmsd 3.01064e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32435999 vol min/aver 0.351! load imb.: force 13.6% pme mesh/force 1.045 Step Time 32436000 64872.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49102e+03 2.40745e+04 1.79249e+04 2.12646e+02 3.51835e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63403e+04 -1.93406e+03 -2.59932e+05 6.18526e+02 -1.44686e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46426e+04 -9.00433e+04 1.14616e+06 2.92478e+02 2.04232e+02 Constr. rmsd 2.92147e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32436999 vol min/aver 0.346! load imb.: force 10.2% pme mesh/force 1.058 Step Time 32437000 64874.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42928e+03 2.44648e+04 1.81069e+04 1.66651e+02 3.43654e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62143e+04 -2.69942e+03 -2.59001e+05 6.43213e+02 -1.44239e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54671e+04 -8.87714e+04 1.14614e+06 2.96892e+02 -3.38671e+02 Constr. rmsd 2.94254e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32437999 vol min/aver 0.362! load imb.: force 10.0% pme mesh/force 1.071 Step Time 32438000 64876.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48615e+03 2.43083e+04 1.80462e+04 2.05863e+02 3.48612e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62650e+04 -2.43324e+03 -2.59493e+05 6.22129e+02 -1.44507e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59928e+04 -8.85140e+04 1.14613e+06 2.99706e+02 1.83451e+01 Constr. rmsd 3.00522e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32438999 vol min/aver 0.357! load imb.: force 11.3% pme mesh/force 1.086 Step Time 32439000 64878.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34246e+03 2.41663e+04 1.78149e+04 1.71063e+02 3.55821e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63690e+04 -2.49454e+03 -2.59027e+05 6.56551e+02 -1.44443e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54576e+04 -8.89852e+04 1.14621e+06 2.96841e+02 -1.40045e+02 Constr. rmsd 2.97018e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32439999 vol min/aver 0.348! load imb.: force 13.0% pme mesh/force 1.079 Step Time 32440000 64880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42824e+03 2.45142e+04 1.80544e+04 1.82042e+02 3.37551e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58217e+04 -2.33685e+03 -2.58369e+05 5.97367e+02 -1.43733e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52483e+04 -8.84844e+04 1.14619e+06 2.95721e+02 -4.51297e+02 Constr. rmsd 3.13237e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32440999 vol min/aver 0.358! load imb.: force 9.6% pme mesh/force 1.069 Step Time 32441000 64882.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60001e+03 2.47479e+04 1.79231e+04 2.01611e+02 3.39181e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58720e+04 -2.46539e+03 -2.59205e+05 5.92947e+02 -1.44341e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53359e+04 -8.90049e+04 1.14628e+06 2.96189e+02 -1.24656e+02 Constr. rmsd 2.89080e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32441999 vol min/aver 0.366! load imb.: force 9.4% pme mesh/force 1.078 Step Time 32442000 64884.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49420e+03 2.42346e+04 1.79195e+04 1.59856e+02 3.41040e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61904e+04 -2.33926e+03 -2.59268e+05 6.12799e+02 -1.44586e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49709e+04 -8.96147e+04 1.14639e+06 2.94236e+02 -1.59028e+02 Constr. rmsd 2.92221e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32442999 vol min/aver 0.354! load imb.: force 9.3% pme mesh/force 1.064 Step Time 32443000 64886.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30551e+03 2.41362e+04 1.79415e+04 1.51495e+02 3.42667e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62382e+04 -2.74590e+03 -2.58494e+05 6.30186e+02 -1.44410e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47948e+04 -8.96155e+04 1.14629e+06 2.93293e+02 -8.28787e+01 Constr. rmsd 3.01340e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32443999 vol min/aver 0.349! load imb.: force 9.9% pme mesh/force 1.084 Step Time 32444000 64888.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47086e+03 2.44575e+04 1.79000e+04 2.12420e+02 3.33379e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60838e+04 -2.28730e+03 -2.59292e+05 6.13417e+02 -1.44507e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50776e+04 -8.94298e+04 1.14640e+06 2.94807e+02 -5.21128e+02 Constr. rmsd 3.01490e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32444999 vol min/aver 0.342! load imb.: force 13.5% pme mesh/force 1.097 Step Time 32445000 64890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44565e+03 2.42471e+04 1.77808e+04 1.74595e+02 3.35689e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62451e+04 -2.86860e+03 -2.58967e+05 6.06347e+02 -1.44979e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51123e+04 -8.98670e+04 1.14645e+06 2.94992e+02 -4.84560e+02 Constr. rmsd 3.02426e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32445999 vol min/aver 0.357! load imb.: force 10.7% pme mesh/force 1.103 Step Time 32446000 64892.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40065e+03 2.42289e+04 1.76769e+04 1.82435e+02 3.42861e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62741e+04 -2.40009e+03 -2.59363e+05 6.10505e+02 -1.44961e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52779e+04 -8.96827e+04 1.14653e+06 2.95879e+02 -5.84393e+01 Constr. rmsd 2.92852e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32446999 vol min/aver 0.358! load imb.: force 10.0% pme mesh/force 1.088 Step Time 32447000 64894.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54584e+03 2.41529e+04 1.79396e+04 2.04725e+02 3.56441e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62926e+04 -3.09894e+03 -2.58550e+05 6.06675e+02 -1.44342e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46025e+04 -8.97397e+04 1.14673e+06 2.92264e+02 -9.05390e+01 Constr. rmsd 2.86837e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32447999 vol min/aver 0.354! load imb.: force 10.4% pme mesh/force 1.080 Step Time 32448000 64896.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45550e+03 2.45910e+04 1.80401e+04 1.83784e+02 3.43991e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61111e+04 -2.05784e+03 -2.59154e+05 6.43193e+02 -1.43747e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53495e+04 -8.83972e+04 1.14670e+06 2.96262e+02 -2.22585e+02 Constr. rmsd 2.99807e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32448999 vol min/aver 0.350! load imb.: force 12.2% pme mesh/force 1.046 Step Time 32449000 64898.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55798e+03 2.46266e+04 1.81286e+04 1.77644e+02 3.36386e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61532e+04 -2.45257e+03 -2.58324e+05 6.24708e+02 -1.43144e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50917e+04 -8.80525e+04 1.14666e+06 2.94882e+02 -2.47997e+02 Constr. rmsd 2.92915e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32449999 vol min/aver 0.357! load imb.: force 7.9% pme mesh/force 1.126 Step Time 32450000 64900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58112e+03 2.42732e+04 1.78947e+04 1.50929e+02 3.50666e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62464e+04 -2.04996e+03 -2.59545e+05 6.29905e+02 -1.44312e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47945e+04 -8.95172e+04 1.14674e+06 2.93292e+02 1.73724e+02 Constr. rmsd 2.86741e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32450999 vol min/aver 0.353! load imb.: force 10.7% pme mesh/force 1.055 Step Time 32451000 64902.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22167e+03 2.40229e+04 1.80671e+04 1.78450e+02 3.55457e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63207e+04 -2.06931e+03 -2.59413e+05 6.07386e+02 -1.44509e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45617e+04 -8.99474e+04 1.14676e+06 2.92046e+02 4.20537e+02 Constr. rmsd 2.91309e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32451999 vol min/aver 0.339! load imb.: force 12.8% pme mesh/force 1.100 Step Time 32452000 64904.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53397e+03 2.43549e+04 1.80051e+04 1.95874e+02 3.45788e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61884e+04 -2.73395e+03 -2.59219e+05 6.46575e+02 -1.44570e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44264e+04 -9.01440e+04 1.14688e+06 2.91321e+02 -5.18806e+02 Constr. rmsd 2.84538e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32452999 vol min/aver 0.342! load imb.: force 12.8% pme mesh/force 1.057 Step Time 32453000 64906.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47917e+03 2.39793e+04 1.80934e+04 1.84364e+02 3.44109e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61591e+04 -2.62325e+03 -2.58823e+05 6.22993e+02 -1.44487e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51103e+04 -8.93767e+04 1.14663e+06 2.94982e+02 -1.53761e+02 Constr. rmsd 2.96655e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32453999 vol min/aver 0.345! load imb.: force 9.9% pme mesh/force 1.106 Step Time 32454000 64908.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23196e+03 2.43344e+04 1.80297e+04 1.66686e+02 3.43818e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62307e+04 -2.80952e+03 -2.59073e+05 6.12202e+02 -1.44838e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55033e+04 -8.93350e+04 1.14680e+06 2.97085e+02 3.07131e+02 Constr. rmsd 2.98343e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32454999 vol min/aver 0.357! load imb.: force 11.8% pme mesh/force 1.099 Step Time 32455000 64910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56932e+03 2.44087e+04 1.78947e+04 2.02569e+02 3.52039e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63081e+04 -3.10153e+03 -2.57991e+05 6.36950e+02 -1.43552e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54651e+04 -8.80866e+04 1.14689e+06 2.96881e+02 -2.03846e+02 Constr. rmsd 2.96774e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32455999 vol min/aver 0.348! load imb.: force 11.8% pme mesh/force 1.064 Step Time 32456000 64912.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59740e+03 2.44998e+04 1.80002e+04 2.11392e+02 3.49987e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61524e+04 -2.65603e+03 -2.58981e+05 6.03813e+02 -1.44072e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58097e+04 -8.82625e+04 1.14687e+06 2.98726e+02 -4.61281e+00 Constr. rmsd 3.05938e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32456999 vol min/aver 0.360! load imb.: force 10.0% pme mesh/force 1.073 Step Time 32457000 64914.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28479e+03 2.44440e+04 1.79404e+04 1.68973e+02 3.49511e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62268e+04 -2.06480e+03 -2.59567e+05 6.35289e+02 -1.44437e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53963e+04 -8.90406e+04 1.14681e+06 2.96513e+02 4.14215e+02 Constr. rmsd 2.92755e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32457999 vol min/aver 0.347! load imb.: force 11.7% pme mesh/force 1.115 Step Time 32458000 64916.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65124e+03 2.43866e+04 1.78772e+04 1.86905e+02 3.38637e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60878e+04 -2.48668e+03 -2.57918e+05 6.03106e+02 -1.43225e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61762e+04 -8.70492e+04 1.14677e+06 3.00687e+02 1.73230e+02 Constr. rmsd 3.00809e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32458999 vol min/aver 0.349! load imb.: force 11.1% pme mesh/force 1.059 Step Time 32459000 64918.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45627e+03 2.43782e+04 1.79451e+04 1.86847e+02 3.44191e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62941e+04 -1.93250e+03 -2.58680e+05 6.67814e+02 -1.43242e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61291e+04 -8.71129e+04 1.14674e+06 3.00435e+02 2.27154e+02 Constr. rmsd 3.01289e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32459999 vol min/aver 0.357! load imb.: force 10.8% pme mesh/force 1.074 Step Time 32460000 64920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61514e+03 2.42781e+04 1.81078e+04 2.14257e+02 3.54928e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63737e+04 -2.30954e+03 -2.59729e+05 6.45420e+02 -1.44255e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52612e+04 -8.89936e+04 1.14690e+06 2.95790e+02 -7.55343e+01 Constr. rmsd 2.87588e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32460999 vol min/aver 0.328! load imb.: force 11.5% pme mesh/force 1.057 Step Time 32461000 64922.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49511e+03 2.43479e+04 1.79967e+04 1.64948e+02 3.48178e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63670e+04 -2.04259e+03 -2.59415e+05 6.23402e+02 -1.43981e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53606e+04 -8.86204e+04 1.14682e+06 2.96322e+02 1.21426e+02 Constr. rmsd 3.03184e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32461999 vol min/aver 0.354! load imb.: force 11.2% pme mesh/force 1.081 Step Time 32462000 64924.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45743e+03 2.39127e+04 1.81874e+04 1.54960e+02 3.35624e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60641e+04 -1.98865e+03 -2.59855e+05 6.18595e+02 -1.45092e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50239e+04 -9.00684e+04 1.14682e+06 2.94520e+02 -1.52677e+02 Constr. rmsd 2.98212e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32462999 vol min/aver 0.346! load imb.: force 11.4% pme mesh/force 1.044 Step Time 32463000 64926.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32970e+03 2.44710e+04 1.79541e+04 1.72385e+02 3.38481e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62864e+04 -2.36288e+03 -2.59123e+05 6.35837e+02 -1.44252e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43478e+04 -8.99043e+04 1.14689e+06 2.90901e+02 -3.95298e+02 Constr. rmsd 2.95217e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32463999 vol min/aver 0.352! load imb.: force 10.7% pme mesh/force 1.074 Step Time 32464000 64928.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32033e+03 2.43219e+04 1.78118e+04 2.08051e+02 3.40693e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63395e+04 -2.05581e+03 -2.59234e+05 6.00642e+02 -1.44281e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49602e+04 -8.93204e+04 1.14685e+06 2.94179e+02 1.69054e+02 Constr. rmsd 2.96062e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32464999 vol min/aver 0.350! load imb.: force 11.8% pme mesh/force 1.099 Step Time 32465000 64930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54047e+03 2.44247e+04 1.78877e+04 1.92698e+02 3.42540e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64710e+04 -2.76759e+03 -2.58573e+05 6.20862e+02 -1.43778e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47387e+04 -8.90393e+04 1.14698e+06 2.92993e+02 -6.70988e+02 Constr. rmsd 2.89281e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32465999 vol min/aver 0.342! load imb.: force 11.1% pme mesh/force 1.050 Step Time 32466000 64932.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35739e+03 2.40559e+04 1.79228e+04 1.81667e+02 3.49220e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65082e+04 -2.59068e+03 -2.58927e+05 6.67164e+02 -1.44332e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47124e+04 -8.96196e+04 1.14703e+06 2.92852e+02 5.62256e+01 Constr. rmsd 3.04090e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32466999 vol min/aver 0.349! load imb.: force 13.5% pme mesh/force 1.071 Step Time 32467000 64934.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55381e+03 2.43402e+04 1.80840e+04 2.15203e+02 3.43972e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65012e+04 -1.97470e+03 -2.59263e+05 6.03044e+02 -1.43501e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54725e+04 -8.80283e+04 1.14714e+06 2.96921e+02 1.40839e+02 Constr. rmsd 2.90832e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32467999 vol min/aver 0.340! load imb.: force 11.0% pme mesh/force 1.064 Step Time 32468000 64936.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47735e+03 2.44225e+04 1.80504e+04 1.54091e+02 3.41737e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65469e+04 -1.83267e+03 -2.59305e+05 6.34705e+02 -1.43435e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51205e+04 -8.83143e+04 1.14719e+06 2.95037e+02 -1.57563e+02 Constr. rmsd 3.09437e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32468999 vol min/aver 0.345! load imb.: force 9.9% pme mesh/force 1.085 Step Time 32469000 64938.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52116e+03 2.43243e+04 1.81071e+04 1.85802e+02 3.47379e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66691e+04 -1.71511e+03 -2.60640e+05 6.21461e+02 -1.44453e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52616e+04 -8.91911e+04 1.14714e+06 2.95792e+02 5.18409e+02 Constr. rmsd 3.07932e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32469999 vol min/aver 0.339! load imb.: force 12.1% pme mesh/force 1.081 Step Time 32470000 64940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56908e+03 2.41958e+04 1.80617e+04 2.12255e+02 3.45756e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65357e+04 -2.86310e+03 -2.58665e+05 6.12201e+02 -1.43883e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56061e+04 -8.82773e+04 1.14714e+06 2.97636e+02 1.52412e+02 Constr. rmsd 3.05164e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32470999 vol min/aver 0.343! load imb.: force 9.6% pme mesh/force 1.094 Step Time 32471000 64942.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58034e+03 2.48385e+04 1.78572e+04 1.76675e+02 3.31015e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64811e+04 -2.63436e+03 -2.58791e+05 6.04224e+02 -1.43577e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56480e+04 -8.79294e+04 1.14721e+06 2.97860e+02 7.10152e+00 Constr. rmsd 3.10127e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32471999 vol min/aver 0.350! load imb.: force 22.7% pme mesh/force 1.017 Step Time 32472000 64944.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69851e+03 2.41874e+04 1.78026e+04 1.91315e+02 3.50024e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64992e+04 -1.78232e+03 -2.59720e+05 6.34421e+02 -1.43988e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56215e+04 -8.83668e+04 1.14724e+06 2.97718e+02 -7.40708e+01 Constr. rmsd 3.05661e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32472999 vol min/aver 0.345! load imb.: force 13.8% pme mesh/force 1.068 Step Time 32473000 64946.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54071e+03 2.45435e+04 1.78821e+04 2.35419e+02 3.39338e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64973e+04 -2.33151e+03 -2.58936e+05 6.10135e+02 -1.43565e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55296e+04 -8.80358e+04 1.14728e+06 2.97226e+02 4.45265e+01 Constr. rmsd 2.93028e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32473999 vol min/aver 0.343! load imb.: force 9.3% pme mesh/force 1.055 Step Time 32474000 64948.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50708e+03 2.42123e+04 1.78638e+04 1.79848e+02 3.44553e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65039e+04 -2.20547e+03 -2.59465e+05 6.48672e+02 -1.44309e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53198e+04 -8.89895e+04 1.14738e+06 2.96103e+02 -1.61514e+02 Constr. rmsd 3.09830e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32474999 vol min/aver 0.348! load imb.: force 12.7% pme mesh/force 1.082 Step Time 32475000 64950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47393e+03 2.41122e+04 1.80715e+04 1.69174e+02 3.46847e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63968e+04 -2.39813e+03 -2.59089e+05 6.38752e+02 -1.44156e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58938e+04 -8.82623e+04 1.14734e+06 2.99176e+02 -5.37479e+01 Constr. rmsd 3.15583e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32475999 vol min/aver 0.345! load imb.: force 11.3% pme mesh/force 1.063 Step Time 32476000 64952.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53176e+03 2.40859e+04 1.78871e+04 1.68015e+02 3.38841e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62056e+04 -1.60322e+03 -2.59878e+05 6.36503e+02 -1.44578e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52306e+04 -8.93470e+04 1.14747e+06 2.95626e+02 3.84253e+02 Constr. rmsd 2.97159e-06 DD step 32476999 vol min/aver 0.338 load imb.: force 9.6% pme mesh/force 1.074 Step Time 32477000 64954.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53498e+03 2.44166e+04 1.78647e+04 2.04625e+02 3.38767e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60799e+04 -2.34221e+03 -2.59184e+05 6.08925e+02 -1.44428e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49466e+04 -8.94819e+04 1.14750e+06 2.94106e+02 1.32578e+02 Constr. rmsd 2.88900e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32477999 vol min/aver 0.333! load imb.: force 10.9% pme mesh/force 1.042 Step Time 32478000 64956.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38333e+03 2.40465e+04 1.79121e+04 2.07229e+02 3.48827e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60218e+04 -2.32378e+03 -2.59420e+05 5.63520e+02 -1.45121e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56509e+04 -8.94702e+04 1.14748e+06 2.97876e+02 1.05766e+02 Constr. rmsd 2.97452e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32478999 vol min/aver 0.318! load imb.: force 14.4% pme mesh/force 1.060 Step Time 32479000 64958.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43883e+03 2.46582e+04 1.79609e+04 2.49869e+02 3.45631e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62389e+04 -2.32340e+03 -2.59448e+05 6.06775e+02 -1.44161e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46434e+04 -8.95179e+04 1.14757e+06 2.92483e+02 2.47357e+01 Constr. rmsd 2.94516e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32479999 vol min/aver 0.352! load imb.: force 14.6% pme mesh/force 1.042 Step Time 32480000 64960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62379e+03 2.41676e+04 1.80918e+04 1.77211e+02 3.39852e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59687e+04 -2.59919e+03 -2.59014e+05 6.23034e+02 -1.44563e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56183e+04 -8.89445e+04 1.14755e+06 2.97701e+02 -3.88515e+02 Constr. rmsd 3.03625e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32480999 vol min/aver 0.355! load imb.: force 11.4% pme mesh/force 1.049 Step Time 32481000 64962.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62141e+03 2.42685e+04 1.81658e+04 2.04513e+02 3.41312e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60567e+04 -2.23129e+03 -2.59139e+05 5.92540e+02 -1.44047e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52265e+04 -8.88209e+04 1.14762e+06 2.95604e+02 -1.98029e+02 Constr. rmsd 3.03300e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32481999 vol min/aver 0.359! load imb.: force 10.2% pme mesh/force 1.069 Step Time 32482000 64964.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52807e+03 2.42155e+04 1.80085e+04 1.87566e+02 3.40712e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59893e+04 -2.31911e+03 -2.59006e+05 6.36964e+02 -1.44352e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47078e+04 -8.96442e+04 1.14756e+06 2.92828e+02 -5.84873e+01 Constr. rmsd 2.84408e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32482999 vol min/aver 0.347! load imb.: force 11.3% pme mesh/force 1.061 Step Time 32483000 64966.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42301e+03 2.43608e+04 1.79916e+04 1.73082e+02 3.49330e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59395e+04 -2.44109e+03 -2.58964e+05 6.03678e+02 -1.44420e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46618e+04 -8.97582e+04 1.14761e+06 2.92582e+02 -3.55263e+02 Constr. rmsd 3.05810e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32483999 vol min/aver 0.360! load imb.: force 10.5% pme mesh/force 1.059 Step Time 32484000 64968.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49528e+03 2.41672e+04 1.79978e+04 2.13129e+02 3.55769e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60699e+04 -2.00525e+03 -2.58842e+05 5.98772e+02 -1.43747e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55093e+04 -8.82380e+04 1.14776e+06 2.97118e+02 4.44175e+02 Constr. rmsd 3.00977e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32484999 vol min/aver 0.361! load imb.: force 12.5% pme mesh/force 1.069 Step Time 32485000 64970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48287e+03 2.42424e+04 1.81467e+04 2.07905e+02 3.51912e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62040e+04 -1.78736e+03 -2.60162e+05 6.18346e+02 -1.44528e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52175e+04 -8.93110e+04 1.14787e+06 2.95556e+02 2.63480e+02 Constr. rmsd 2.95000e-06 DD step 32485999 vol min/aver 0.347 load imb.: force 8.6% pme mesh/force 1.106 Step Time 32486000 64972.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66421e+03 2.38469e+04 1.81243e+04 1.52532e+02 3.44108e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61078e+04 -2.04219e+03 -2.59156e+05 5.78991e+02 -1.44283e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50338e+04 -8.92490e+04 1.14785e+06 2.94573e+02 -1.53197e+02 Constr. rmsd 3.03562e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32486999 vol min/aver 0.345! load imb.: force 11.2% pme mesh/force 1.078 Step Time 32487000 64974.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49555e+03 2.44646e+04 1.79850e+04 1.82451e+02 3.43680e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62060e+04 -1.97501e+03 -2.59844e+05 6.34961e+02 -1.44413e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54605e+04 -8.89530e+04 1.14806e+06 2.96856e+02 4.90800e+02 Constr. rmsd 2.93464e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32487999 vol min/aver 0.344! load imb.: force 11.0% pme mesh/force 1.069 Step Time 32488000 64976.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34370e+03 2.42691e+04 1.80820e+04 2.26630e+02 3.39819e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62839e+04 -2.40130e+03 -2.59553e+05 6.25552e+02 -1.44725e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53459e+04 -8.93796e+04 1.14810e+06 2.96243e+02 -3.10125e+02 Constr. rmsd 3.04146e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32488999 vol min/aver 0.361! load imb.: force 11.1% pme mesh/force 1.055 Step Time 32489000 64978.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44702e+03 2.41724e+04 1.79633e+04 2.39422e+02 3.45509e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63670e+04 -1.50838e+03 -2.60774e+05 5.95123e+02 -1.45043e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49784e+04 -9.00649e+04 1.14804e+06 2.94276e+02 6.45986e+02 Constr. rmsd 3.01100e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32489999 vol min/aver 0.347! load imb.: force 10.4% pme mesh/force 1.053 Step Time 32490000 64980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45058e+03 2.45819e+04 1.80544e+04 2.04527e+02 3.36921e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62759e+04 -2.02308e+03 -2.60013e+05 6.14460e+02 -1.44485e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56234e+04 -8.88613e+04 1.14823e+06 2.97728e+02 -3.08070e+01 Constr. rmsd 2.83078e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32490999 vol min/aver 0.345! load imb.: force 11.1% pme mesh/force 1.039 Step Time 32491000 64982.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55374e+03 2.42041e+04 1.78479e+04 1.88197e+02 3.35702e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63504e+04 -2.24371e+03 -2.59769e+05 5.94951e+02 -1.44916e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53082e+04 -8.96079e+04 1.14808e+06 2.96041e+02 -3.59866e+02 Constr. rmsd 2.98592e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32491999 vol min/aver 0.349! load imb.: force 12.6% pme mesh/force 1.053 Step Time 32492000 64984.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56481e+03 2.39460e+04 1.80171e+04 2.03190e+02 3.53600e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62056e+04 -1.72621e+03 -2.60391e+05 6.14316e+02 -1.45030e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47129e+04 -9.03170e+04 1.14812e+06 2.92855e+02 -6.56839e+00 Constr. rmsd 2.98046e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32492999 vol min/aver 0.355! load imb.: force 14.5% pme mesh/force 1.089 Step Time 32493000 64986.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45739e+03 2.44123e+04 1.79486e+04 1.88444e+02 3.54578e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61533e+04 -2.47271e+03 -2.59076e+05 6.41137e+02 -1.44202e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57477e+04 -8.84543e+04 1.14814e+06 2.98393e+02 2.50243e+02 Constr. rmsd 2.96389e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32493999 vol min/aver 0.338! load imb.: force 9.4% pme mesh/force 1.062 Step Time 32494000 64988.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48217e+03 2.44521e+04 1.79755e+04 2.02311e+02 3.50126e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62349e+04 -2.04416e+03 -2.59850e+05 6.29694e+02 -1.44416e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56588e+04 -8.87573e+04 1.14814e+06 2.97918e+02 3.67266e+02 Constr. rmsd 3.07504e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32494999 vol min/aver 0.347! load imb.: force 11.3% pme mesh/force 1.044 Step Time 32495000 64990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29034e+03 2.45156e+04 1.78854e+04 2.23721e+02 3.37431e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60544e+04 -1.95427e+03 -2.59953e+05 6.13827e+02 -1.44950e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49782e+04 -8.99718e+04 1.14832e+06 2.94275e+02 4.69079e+02 Constr. rmsd 2.92424e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32495999 vol min/aver 0.369! load imb.: force 7.9% pme mesh/force 1.092 Step Time 32496000 64992.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47553e+03 2.41058e+04 1.80604e+04 1.79123e+02 3.32344e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60200e+04 -2.69377e+03 -2.59479e+05 6.24213e+02 -1.45384e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47726e+04 -9.06113e+04 1.14844e+06 2.93175e+02 8.18965e+01 Constr. rmsd 2.95913e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32496999 vol min/aver 0.353! load imb.: force 13.2% pme mesh/force 1.035 Step Time 32497000 64994.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23613e+03 2.46965e+04 1.80438e+04 1.84830e+02 3.43275e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63737e+04 -2.33578e+03 -2.59588e+05 6.53802e+02 -1.44302e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48060e+04 -8.94964e+04 1.14844e+06 2.93353e+02 4.14513e+02 Constr. rmsd 2.89823e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32497999 vol min/aver 0.350! load imb.: force 12.3% pme mesh/force 1.069 Step Time 32498000 64996.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47869e+03 2.44216e+04 1.80410e+04 1.91203e+02 3.45295e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62050e+04 -2.81319e+03 -2.58760e+05 6.24168e+02 -1.44159e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48942e+04 -8.92648e+04 1.14850e+06 2.93826e+02 -1.49309e+02 Constr. rmsd 3.02301e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32498999 vol min/aver 0.355! load imb.: force 12.4% pme mesh/force 1.058 Step Time 32499000 64998.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30608e+03 2.40417e+04 1.81274e+04 1.93575e+02 3.50467e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62345e+04 -2.84714e+03 -2.59092e+05 6.36062e+02 -1.44896e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51694e+04 -8.97262e+04 1.14850e+06 2.95299e+02 6.40389e+01 Constr. rmsd 3.03703e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32499999 vol min/aver 0.349! load imb.: force 10.6% pme mesh/force 1.103 Step Time 32500000 65000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50212e+03 2.43675e+04 1.81518e+04 1.85343e+02 3.36585e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60123e+04 -2.04617e+03 -2.59225e+05 6.24159e+02 -1.44062e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53156e+04 -8.87461e+04 1.14841e+06 2.96081e+02 3.01818e+02 Constr. rmsd 3.09611e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32500999 vol min/aver 0.339! load imb.: force 9.3% pme mesh/force 1.124 Step Time 32501000 65002.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41056e+03 2.43061e+04 1.83243e+04 1.90963e+02 3.47186e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61726e+04 -2.15565e+03 -2.59090e+05 6.14324e+02 -1.43755e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42411e+04 -8.95136e+04 1.14845e+06 2.90330e+02 -2.24923e+02 Constr. rmsd 3.02650e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32501999 vol min/aver 0.355! load imb.: force 13.1% pme mesh/force 1.108 Step Time 32502000 65004.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64366e+03 2.47470e+04 1.79839e+04 1.70252e+02 3.43316e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61248e+04 -2.67914e+03 -2.58667e+05 6.06926e+02 -1.43637e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56236e+04 -8.80131e+04 1.14853e+06 2.97730e+02 -8.01832e+01 Constr. rmsd 2.88877e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32502999 vol min/aver 0.354! load imb.: force 10.4% pme mesh/force 1.109 Step Time 32503000 65006.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63399e+03 2.42235e+04 1.81722e+04 1.81929e+02 3.63450e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60450e+04 -2.08418e+03 -2.59274e+05 5.86273e+02 -1.43881e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60415e+04 -8.78394e+04 1.14861e+06 2.99966e+02 5.80199e+02 Constr. rmsd 3.08668e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32503999 vol min/aver 0.346! load imb.: force 12.2% pme mesh/force 1.123 Step Time 32504000 65008.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30716e+03 2.38724e+04 1.80254e+04 1.89416e+02 3.56031e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63463e+04 -2.17687e+03 -2.59363e+05 6.27043e+02 -1.44612e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49249e+04 -8.96872e+04 1.14869e+06 2.93990e+02 1.35491e+02 Constr. rmsd 3.03115e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32504999 vol min/aver 0.341! load imb.: force 14.4% pme mesh/force 1.065 Step Time 32505000 65010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30752e+03 2.42717e+04 1.78927e+04 1.93936e+02 3.41494e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60107e+04 -1.91484e+03 -2.59789e+05 6.41991e+02 -1.44971e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58621e+04 -8.91087e+04 1.14857e+06 2.99006e+02 3.44979e+02 Constr. rmsd 3.04692e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32505999 vol min/aver 0.320! load imb.: force 9.0% pme mesh/force 1.108 Step Time 32506000 65012.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43835e+03 2.41254e+04 1.81438e+04 1.62293e+02 3.60612e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62301e+04 -1.92084e+03 -2.59926e+05 6.06834e+02 -1.44534e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51807e+04 -8.93537e+04 1.14872e+06 2.95359e+02 5.04500e+02 Constr. rmsd 3.08256e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32506999 vol min/aver 0.350! load imb.: force 11.1% pme mesh/force 1.104 Step Time 32507000 65014.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42275e+03 2.43026e+04 1.79157e+04 2.08131e+02 3.49748e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60842e+04 -2.34858e+03 -2.58832e+05 6.55746e+02 -1.44094e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50562e+04 -8.90377e+04 1.14876e+06 2.94692e+02 3.33803e+02 Constr. rmsd 2.97927e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32507999 vol min/aver 0.353! load imb.: force 9.5% pme mesh/force 1.113 Step Time 32508000 65016.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55237e+03 2.45768e+04 1.79693e+04 1.70221e+02 3.45948e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61480e+04 -2.35261e+03 -2.59071e+05 6.10867e+02 -1.43937e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49355e+04 -8.90011e+04 1.14878e+06 2.94046e+02 7.90775e+01 Constr. rmsd 2.92953e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32508999 vol min/aver 0.335! load imb.: force 10.8% pme mesh/force 1.091 Step Time 32509000 65018.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53975e+03 2.41505e+04 1.80064e+04 1.93889e+02 3.41721e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62387e+04 -2.87048e+03 -2.58746e+05 5.97204e+02 -1.44472e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54140e+04 -8.90583e+04 1.14868e+06 2.96608e+02 -4.14119e+02 Constr. rmsd 3.01218e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32509999 vol min/aver 0.345! load imb.: force 15.8% pme mesh/force 1.110 Step Time 32510000 65020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45834e+03 2.40302e+04 1.78673e+04 1.90350e+02 3.52377e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63618e+04 -1.90727e+03 -2.60792e+05 6.03023e+02 -1.45665e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50612e+04 -9.06036e+04 1.14877e+06 2.94719e+02 3.62961e+02 Constr. rmsd 2.88841e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32510999 vol min/aver 0.339! load imb.: force 11.4% pme mesh/force 1.095 Step Time 32511000 65022.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41977e+03 2.42067e+04 1.81669e+04 1.78448e+02 3.38704e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61929e+04 -2.49167e+03 -2.59275e+05 6.11581e+02 -1.44604e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50744e+04 -8.95292e+04 1.14880e+06 2.94790e+02 -5.37651e+02 Constr. rmsd 3.06706e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32511999 vol min/aver 0.340! load imb.: force 10.4% pme mesh/force 1.094 Step Time 32512000 65024.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63694e+03 2.41880e+04 1.80768e+04 1.69408e+02 3.59247e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63172e+04 -2.10107e+03 -2.59878e+05 6.56335e+02 -1.44342e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50063e+04 -8.93356e+04 1.14901e+06 2.94425e+02 -2.49740e+02 Constr. rmsd 3.03031e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32512999 vol min/aver 0.334! load imb.: force 13.5% pme mesh/force 1.047 Step Time 32513000 65026.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47925e+03 2.42657e+04 1.81147e+04 1.67602e+02 3.49894e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60408e+04 -3.09598e+03 -2.59536e+05 6.14941e+02 -1.45450e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46815e+04 -9.07682e+04 1.14904e+06 2.92687e+02 1.30422e+02 Constr. rmsd 2.96329e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32513999 vol min/aver 0.336! load imb.: force 8.9% pme mesh/force 1.084 Step Time 32514000 65028.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54381e+03 2.43934e+04 1.80920e+04 2.00390e+02 3.41220e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62929e+04 -2.67589e+03 -2.59366e+05 5.97093e+02 -1.44511e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55569e+04 -8.89536e+04 1.14899e+06 2.97373e+02 -2.45044e+02 Constr. rmsd 2.91325e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32514999 vol min/aver 0.347! load imb.: force 8.0% pme mesh/force 1.050 Step Time 32515000 65030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52841e+03 2.39108e+04 1.81922e+04 1.91599e+02 3.41988e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60568e+04 -1.87860e+03 -2.60187e+05 5.78021e+02 -1.45188e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51807e+04 -9.00071e+04 1.14905e+06 2.95359e+02 8.34657e+00 Constr. rmsd 3.01787e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32515999 vol min/aver 0.330! load imb.: force 17.2% pme mesh/force 1.098 Step Time 32516000 65032.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64270e+03 2.39670e+04 1.81289e+04 1.91121e+02 3.42478e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62057e+04 -1.94543e+03 -2.59737e+05 5.69583e+02 -1.44553e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57960e+04 -8.87570e+04 1.14900e+06 2.98652e+02 -2.86740e+01 Constr. rmsd 3.01736e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32516999 vol min/aver 0.352! load imb.: force 12.4% pme mesh/force 1.103 Step Time 32517000 65034.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52923e+03 2.49906e+04 1.80053e+04 1.76533e+02 3.40556e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60946e+04 -1.61398e+03 -2.59733e+05 5.83356e+02 -1.43562e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57258e+04 -8.78365e+04 1.14917e+06 2.98276e+02 5.57688e+02 Constr. rmsd 3.05041e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32517999 vol min/aver 0.334! load imb.: force 16.4% pme mesh/force 1.055 Step Time 32518000 65036.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56725e+03 2.43606e+04 1.79665e+04 1.80240e+02 3.39291e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61496e+04 -2.31337e+03 -2.59007e+05 6.20599e+02 -1.44083e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55066e+04 -8.85764e+04 1.14914e+06 2.97103e+02 1.32969e+02 Constr. rmsd 3.01542e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32518999 vol min/aver 0.336! load imb.: force 10.6% pme mesh/force 1.054 Step Time 32519000 65038.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49556e+03 2.43263e+04 1.80851e+04 2.01968e+02 3.44276e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60586e+04 -2.53582e+03 -2.58940e+05 6.16000e+02 -1.44249e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54733e+04 -8.87761e+04 1.14924e+06 2.96925e+02 6.46632e+01 Constr. rmsd 3.07536e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32519999 vol min/aver 0.332! load imb.: force 11.4% pme mesh/force 1.076 Step Time 32520000 65040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63956e+03 2.40519e+04 1.80494e+04 1.80156e+02 3.37311e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64972e+04 -2.45475e+03 -2.59509e+05 5.75008e+02 -1.44597e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48024e+04 -8.97947e+04 1.14930e+06 2.93334e+02 -9.53289e+01 Constr. rmsd 2.95917e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32520999 vol min/aver 0.350! load imb.: force 11.3% pme mesh/force 1.037 Step Time 32521000 65042.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57176e+03 2.38566e+04 1.79958e+04 1.61456e+02 3.56410e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62486e+04 -2.97178e+03 -2.59320e+05 6.13518e+02 -1.45280e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49051e+04 -9.03750e+04 1.14930e+06 2.93883e+02 5.42552e-01 Constr. rmsd 3.13090e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32521999 vol min/aver 0.344! load imb.: force 11.2% pme mesh/force 1.096 Step Time 32522000 65044.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49125e+03 2.40139e+04 1.81410e+04 1.72409e+02 3.57639e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65934e+04 -2.30677e+03 -2.60256e+05 6.19538e+02 -1.44955e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48615e+04 -9.00937e+04 1.14943e+06 2.93650e+02 2.23612e+02 Constr. rmsd 2.88528e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32522999 vol min/aver 0.348! load imb.: force 12.2% pme mesh/force 1.077 Step Time 32523000 65046.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52131e+03 2.40941e+04 1.78647e+04 1.90292e+02 3.47307e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64647e+04 -2.55493e+03 -2.59377e+05 6.24344e+02 -1.44699e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49048e+04 -8.97945e+04 1.14951e+06 2.93882e+02 -2.12481e+02 Constr. rmsd 2.97372e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32523999 vol min/aver 0.346! load imb.: force 11.2% pme mesh/force 1.082 Step Time 32524000 65048.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52789e+03 2.38724e+04 1.79585e+04 1.65883e+02 3.38017e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62440e+04 -2.94472e+03 -2.59023e+05 6.15282e+02 -1.45204e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44642e+04 -9.07393e+04 1.14948e+06 2.91524e+02 7.19855e+01 Constr. rmsd 2.94450e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32524999 vol min/aver 0.344! load imb.: force 10.2% pme mesh/force 1.077 Step Time 32525000 65050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43334e+03 2.42458e+04 1.78044e+04 2.10487e+02 3.47917e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63508e+04 -2.43538e+03 -2.59225e+05 6.07657e+02 -1.44529e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52879e+04 -8.92412e+04 1.14937e+06 2.95933e+02 2.24334e+02 Constr. rmsd 3.16617e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32525999 vol min/aver 0.336! load imb.: force 13.3% pme mesh/force 1.102 Step Time 32526000 65052.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38317e+03 2.46810e+04 1.80045e+04 2.26439e+02 3.44210e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60512e+04 -2.71368e+03 -2.59034e+05 5.93781e+02 -1.44366e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48523e+04 -8.95138e+04 1.14948e+06 2.93601e+02 6.45404e+01 Constr. rmsd 2.97506e-06 DD step 32526999 vol min/aver 0.351 load imb.: force 11.1% pme mesh/force 1.106 Step Time 32527000 65054.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51334e+03 2.42279e+04 1.81836e+04 1.85765e+02 3.53730e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62866e+04 -1.95592e+03 -2.59955e+05 6.46848e+02 -1.44329e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47890e+04 -8.95404e+04 1.14960e+06 2.93262e+02 -1.93466e+02 Constr. rmsd 2.79694e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32527999 vol min/aver 0.363! load imb.: force 15.1% pme mesh/force 1.069 Step Time 32528000 65056.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58654e+03 2.45319e+04 1.81473e+04 1.53857e+02 3.45407e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61228e+04 -2.22762e+03 -2.59486e+05 5.79309e+02 -1.44138e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48893e+04 -8.92484e+04 1.14983e+06 2.93799e+02 3.07586e+02 Constr. rmsd 2.97964e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32528999 vol min/aver 0.353! load imb.: force 11.9% pme mesh/force 1.104 Step Time 32529000 65058.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61102e+03 2.41724e+04 1.81539e+04 1.75155e+02 3.48765e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61402e+04 -2.34959e+03 -2.59818e+05 5.93366e+02 -1.44834e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46630e+04 -9.01710e+04 1.14977e+06 2.92588e+02 1.83918e+01 Constr. rmsd 2.97154e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32529999 vol min/aver 0.340! load imb.: force 12.9% pme mesh/force 1.095 Step Time 32530000 65060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26962e+03 2.42838e+04 1.79311e+04 1.95824e+02 3.51842e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61753e+04 -1.83020e+03 -2.59482e+05 6.12183e+02 -1.44326e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50321e+04 -8.92938e+04 1.14979e+06 2.94564e+02 2.77303e+02 Constr. rmsd 2.88887e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32530999 vol min/aver 0.365! load imb.: force 10.3% pme mesh/force 1.070 Step Time 32531000 65062.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52522e+03 2.38427e+04 1.79733e+04 1.77555e+02 3.54859e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62398e+04 -2.13083e+03 -2.60226e+05 6.55484e+02 -1.45394e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55666e+04 -8.98279e+04 1.14982e+06 2.97424e+02 8.25842e+02 Constr. rmsd 2.95313e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32531999 vol min/aver 0.357! load imb.: force 9.8% pme mesh/force 1.077 Step Time 32532000 65064.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50788e+03 2.42274e+04 1.79114e+04 2.07090e+02 3.43040e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61153e+04 -2.57202e+03 -2.59028e+05 6.93514e+02 -1.44508e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49335e+04 -8.95740e+04 1.14976e+06 2.94036e+02 -2.07586e+02 Constr. rmsd 2.96915e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32532999 vol min/aver 0.356! load imb.: force 17.3% pme mesh/force 1.059 Step Time 32533000 65066.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51987e+03 2.43756e+04 1.80622e+04 2.25566e+02 3.57655e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59193e+04 -2.28143e+03 -2.58730e+05 6.72076e+02 -1.43660e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58647e+04 -8.77951e+04 1.14964e+06 2.99020e+02 3.25885e+00 Constr. rmsd 3.12406e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32533999 vol min/aver 0.329! load imb.: force 10.9% pme mesh/force 1.093 Step Time 32534000 65068.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53878e+03 2.49196e+04 1.80380e+04 1.62853e+02 3.42471e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58951e+04 -2.72641e+03 -2.57812e+05 6.33288e+02 -1.42926e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61278e+04 -8.67984e+04 1.14971e+06 3.00428e+02 -2.10911e+01 Constr. rmsd 3.04275e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32534999 vol min/aver 0.323! load imb.: force 9.2% pme mesh/force 1.151 Step Time 32535000 65070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36878e+03 2.44442e+04 1.81382e+04 2.04232e+02 3.39266e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58431e+04 -2.26770e+03 -2.58928e+05 6.23367e+02 -1.44181e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55136e+04 -8.86671e+04 1.14973e+06 2.97141e+02 -8.81167e+01 Constr. rmsd 2.97274e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32535999 vol min/aver 0.325! load imb.: force 13.6% pme mesh/force 1.090 Step Time 32536000 65072.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41017e+03 2.40800e+04 1.81385e+04 1.76622e+02 3.52194e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61218e+04 -1.09478e+03 -2.60425e+05 6.14801e+02 -1.44456e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50144e+04 -8.94419e+04 1.14981e+06 2.94469e+02 5.81713e+02 Constr. rmsd 2.86958e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32536999 vol min/aver 0.325! load imb.: force 11.5% pme mesh/force 1.123 Step Time 32537000 65074.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26774e+03 2.44242e+04 1.80400e+04 1.84992e+02 3.51320e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60430e+04 -2.15705e+03 -2.59570e+05 5.88930e+02 -1.44665e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50523e+04 -8.96130e+04 1.14976e+06 2.94671e+02 2.16958e+01 Constr. rmsd 2.86958e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32537999 vol min/aver 0.317! load imb.: force 8.0% pme mesh/force 1.083 Step Time 32538000 65076.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54071e+03 2.41673e+04 1.81533e+04 1.72398e+02 3.52295e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60293e+04 -2.76881e+03 -2.58696e+05 6.21442e+02 -1.44257e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55179e+04 -8.87394e+04 1.14976e+06 2.97164e+02 -4.93434e+02 Constr. rmsd 3.14442e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32538999 vol min/aver 0.331! load imb.: force 11.4% pme mesh/force 1.076 Step Time 32539000 65078.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50643e+03 2.43939e+04 1.79744e+04 2.17554e+02 3.37104e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58141e+04 -1.82313e+03 -2.59886e+05 6.15260e+02 -1.44817e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49478e+04 -8.98691e+04 1.14979e+06 2.94112e+02 -1.70174e+02 Constr. rmsd 2.99407e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32539999 vol min/aver 0.331! load imb.: force 13.5% pme mesh/force 1.084 Step Time 32540000 65080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36671e+03 2.42751e+04 1.80463e+04 2.05870e+02 3.41177e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56837e+04 -1.83030e+03 -2.60116e+05 5.87075e+02 -1.45370e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45971e+04 -9.07726e+04 1.14991e+06 2.92235e+02 -5.23062e+02 Constr. rmsd 2.99039e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32540999 vol min/aver 0.329! load imb.: force 16.9% pme mesh/force 1.050 Step Time 32541000 65082.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28326e+03 2.43431e+04 1.79697e+04 1.80510e+02 3.38838e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58167e+04 -1.86943e+03 -2.59754e+05 6.55783e+02 -1.44986e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49402e+04 -9.00460e+04 1.14986e+06 2.94072e+02 -1.69123e+02 Constr. rmsd 2.97105e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32541999 vol min/aver 0.338! load imb.: force 12.4% pme mesh/force 1.067 Step Time 32542000 65084.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54992e+03 2.38327e+04 1.80772e+04 1.95713e+02 3.40664e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58951e+04 -1.81027e+03 -2.59562e+05 6.11055e+02 -1.44804e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47204e+04 -9.00836e+04 1.14997e+06 2.92895e+02 2.85683e+02 Constr. rmsd 2.95737e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32542999 vol min/aver 0.340! load imb.: force 13.0% pme mesh/force 1.105 Step Time 32543000 65086.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43991e+03 2.45565e+04 1.81252e+04 1.91479e+02 3.43507e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58696e+04 -2.78302e+03 -2.58743e+05 5.71933e+02 -1.44337e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57802e+04 -8.85564e+04 1.15011e+06 2.98568e+02 2.62011e+02 Constr. rmsd 3.13777e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32543999 vol min/aver 0.328! load imb.: force 8.6% pme mesh/force 1.091 Step Time 32544000 65088.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40729e+03 2.41008e+04 1.80031e+04 2.03475e+02 3.53432e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60457e+04 -2.17448e+03 -2.58774e+05 6.00300e+02 -1.44054e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50264e+04 -8.90275e+04 1.15011e+06 2.94533e+02 3.27745e+02 Constr. rmsd 2.99675e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32544999 vol min/aver 0.304! load imb.: force 13.0% pme mesh/force 1.082 Step Time 32545000 65090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39873e+03 2.46248e+04 1.81160e+04 1.70626e+02 3.42259e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59905e+04 -2.63921e+03 -2.58359e+05 6.08036e+02 -1.43667e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53829e+04 -8.82841e+04 1.15014e+06 2.96441e+02 -1.31306e+02 Constr. rmsd 2.99334e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32545999 vol min/aver 0.284! load imb.: force 11.6% pme mesh/force 1.071 Step Time 32546000 65092.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50130e+03 2.48296e+04 1.80702e+04 1.87892e+02 3.39005e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59475e+04 -2.60446e+03 -2.57988e+05 6.45647e+02 -1.43020e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51563e+04 -8.78640e+04 1.15017e+06 2.95228e+02 -5.12799e+01 Constr. rmsd 3.00346e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32546999 vol min/aver 0.286! load imb.: force 9.4% pme mesh/force 1.090 Step Time 32547000 65094.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52508e+03 2.46222e+04 1.80797e+04 1.83704e+02 3.40501e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59593e+04 -2.61198e+03 -2.58979e+05 5.97318e+02 -1.44218e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53554e+04 -8.88627e+04 1.15027e+06 2.96294e+02 1.19590e+02 Constr. rmsd 2.93814e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32547999 vol min/aver 0.290! load imb.: force 7.9% pme mesh/force 1.099 Step Time 32548000 65096.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44459e+03 2.42923e+04 1.82151e+04 1.80865e+02 3.44806e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60213e+04 -2.44400e+03 -2.59411e+05 6.49507e+02 -1.44603e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52880e+04 -8.93152e+04 1.15023e+06 2.95933e+02 -2.90191e+02 Constr. rmsd 3.00637e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32548999 vol min/aver 0.301! load imb.: force 10.4% pme mesh/force 1.099 Step Time 32549000 65098.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57958e+03 2.37056e+04 1.83212e+04 2.36075e+02 3.43510e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58893e+04 -1.79867e+03 -2.59980e+05 6.18510e+02 -1.44994e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48321e+04 -9.01618e+04 1.15019e+06 2.93493e+02 -4.39220e+02 Constr. rmsd 3.02548e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32549999 vol min/aver 0.321! load imb.: force 10.3% pme mesh/force 1.090 Step Time 32550000 65100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43279e+03 2.39394e+04 1.83922e+04 1.75114e+02 3.53476e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59401e+04 -2.69886e+03 -2.59175e+05 6.19496e+02 -1.44840e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51484e+04 -8.96920e+04 1.15031e+06 2.95186e+02 2.77020e+02 Constr. rmsd 2.99621e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32550999 vol min/aver 0.315! load imb.: force 10.7% pme mesh/force 1.102 Step Time 32551000 65102.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47494e+03 2.47819e+04 1.82997e+04 1.90467e+02 3.47281e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59367e+04 -2.00221e+03 -2.58791e+05 6.24499e+02 -1.43012e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51121e+04 -8.79001e+04 1.15035e+06 2.94992e+02 1.21516e+02 Constr. rmsd 2.90803e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32551999 vol min/aver 0.313! load imb.: force 9.3% pme mesh/force 1.092 Step Time 32552000 65104.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55572e+03 2.40013e+04 1.82083e+04 1.66059e+02 3.43968e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59826e+04 -1.99860e+03 -2.59026e+05 6.32006e+02 -1.44039e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54483e+04 -8.85907e+04 1.15029e+06 2.96791e+02 1.33551e+01 Constr. rmsd 3.16323e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32552999 vol min/aver 0.333! load imb.: force 13.4% pme mesh/force 1.096 Step Time 32553000 65106.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60652e+03 2.43213e+04 1.83266e+04 2.19527e+02 3.40662e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57933e+04 -2.62614e+03 -2.58026e+05 6.72767e+02 -1.43306e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56696e+04 -8.76363e+04 1.15043e+06 2.97976e+02 -1.89914e+02 Constr. rmsd 3.03336e-06 DD step 32553999 vol min/aver 0.344 load imb.: force 12.3% pme mesh/force 1.067 Step Time 32554000 65108.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51281e+03 2.43861e+04 1.81410e+04 1.78741e+02 3.41674e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60695e+04 -2.42268e+03 -2.58553e+05 6.02531e+02 -1.43668e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53966e+04 -8.82717e+04 1.15044e+06 2.96514e+02 -8.80694e+01 Constr. rmsd 3.04759e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32554999 vol min/aver 0.337! load imb.: force 11.2% pme mesh/force 1.092 Step Time 32555000 65110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59127e+03 2.44221e+04 1.80430e+04 1.81273e+02 3.48128e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58731e+04 -2.55017e+03 -2.58751e+05 5.96584e+02 -1.44113e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49706e+04 -8.91419e+04 1.15061e+06 2.94234e+02 1.34008e+02 Constr. rmsd 3.15994e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32555999 vol min/aver 0.330! load imb.: force 10.2% pme mesh/force 1.070 Step Time 32556000 65112.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45112e+03 2.41894e+04 1.80455e+04 2.02965e+02 3.39634e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59962e+04 -2.53426e+03 -2.59231e+05 6.27242e+02 -1.44857e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47181e+04 -9.01388e+04 1.15056e+06 2.92883e+02 -2.85491e+02 Constr. rmsd 2.80018e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32556999 vol min/aver 0.360! load imb.: force 10.1% pme mesh/force 1.081 Step Time 32557000 65114.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57825e+03 2.40839e+04 1.79169e+04 1.71310e+02 3.41027e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58947e+04 -2.89411e+03 -2.58715e+05 6.26072e+02 -1.44928e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50519e+04 -8.98763e+04 1.15062e+06 2.94669e+02 -3.72987e+02 Constr. rmsd 2.91331e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32557999 vol min/aver 0.337! load imb.: force 10.7% pme mesh/force 1.116 Step Time 32558000 65116.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44695e+03 2.43939e+04 1.80788e+04 1.83214e+02 3.54227e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61070e+04 -2.61512e+03 -2.58915e+05 6.52939e+02 -1.44125e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53329e+04 -8.87922e+04 1.15072e+06 2.96174e+02 1.59150e+02 Constr. rmsd 2.94644e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32558999 vol min/aver 0.349! load imb.: force 10.8% pme mesh/force 1.096 Step Time 32559000 65118.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46066e+03 2.43627e+04 1.82098e+04 1.74002e+02 3.47458e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59815e+04 -2.38270e+03 -2.58609e+05 6.18513e+02 -1.43710e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51024e+04 -8.86071e+04 1.15086e+06 2.94940e+02 -7.15923e+01 Constr. rmsd 2.97567e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32559999 vol min/aver 0.329! load imb.: force 10.2% pme mesh/force 1.117 Step Time 32560000 65120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59504e+03 2.43880e+04 1.82500e+04 1.70549e+02 3.39469e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57692e+04 -3.06572e+03 -2.57305e+05 6.34963e+02 -1.43168e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51618e+04 -8.80065e+04 1.15068e+06 2.95258e+02 -5.52104e+02 Constr. rmsd 3.13072e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32560999 vol min/aver 0.321! load imb.: force 12.8% pme mesh/force 1.084 Step Time 32561000 65122.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32490e+03 2.41751e+04 1.80291e+04 2.19440e+02 3.47739e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59068e+04 -2.07561e+03 -2.59308e+05 6.35007e+02 -1.44615e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45540e+04 -9.00614e+04 1.15067e+06 2.92004e+02 -5.73735e+01 Constr. rmsd 2.93772e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32561999 vol min/aver 0.337! load imb.: force 11.0% pme mesh/force 1.104 Step Time 32562000 65124.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47144e+03 2.43078e+04 1.78760e+04 2.03799e+02 3.47111e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60488e+04 -1.77815e+03 -2.60279e+05 6.17169e+02 -1.45061e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46326e+04 -9.04288e+04 1.15062e+06 2.92425e+02 5.38686e+02 Constr. rmsd 2.93552e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32562999 vol min/aver 0.352! load imb.: force 8.5% pme mesh/force 1.097 Step Time 32563000 65126.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45578e+03 2.45936e+04 1.80699e+04 1.69342e+02 3.48429e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61781e+04 -2.46108e+03 -2.59399e+05 6.38340e+02 -1.44271e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52357e+04 -8.90352e+04 1.15069e+06 2.95653e+02 1.75872e+02 Constr. rmsd 2.99287e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32563999 vol min/aver 0.353! load imb.: force 10.1% pme mesh/force 1.089 Step Time 32564000 65128.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49656e+03 2.45231e+04 1.80644e+04 1.33387e+02 3.48920e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59150e+04 -1.82197e+03 -2.59150e+05 6.33761e+02 -1.43717e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53698e+04 -8.83469e+04 1.15064e+06 2.96371e+02 2.53083e+02 Constr. rmsd 2.94684e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32564999 vol min/aver 0.346! load imb.: force 11.9% pme mesh/force 1.096 Step Time 32565000 65130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40777e+03 2.43569e+04 1.81007e+04 2.08060e+02 3.47498e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60048e+04 -2.14391e+03 -2.59191e+05 6.10023e+02 -1.44171e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53723e+04 -8.87991e+04 1.15065e+06 2.96384e+02 -4.38375e+02 Constr. rmsd 3.04314e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32565999 vol min/aver 0.343! load imb.: force 9.8% pme mesh/force 1.167 Step Time 32566000 65132.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61305e+03 2.45320e+04 1.80571e+04 1.94221e+02 3.42400e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61331e+04 -1.76314e+03 -2.59438e+05 6.34869e+02 -1.43613e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52571e+04 -8.83561e+04 1.15073e+06 2.95768e+02 1.89877e+02 Constr. rmsd 3.13737e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32566999 vol min/aver 0.351! load imb.: force 13.5% pme mesh/force 1.140 Step Time 32567000 65134.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53210e+03 2.41691e+04 1.82556e+04 2.13096e+02 3.53143e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58723e+04 -1.71983e+03 -2.59371e+05 6.13202e+02 -1.43904e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48928e+04 -8.90114e+04 1.15094e+06 2.93818e+02 -1.89599e+02 Constr. rmsd 3.01885e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32567999 vol min/aver 0.349! load imb.: force 11.3% pme mesh/force 1.075 Step Time 32568000 65136.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45787e+03 2.37551e+04 1.80552e+04 1.96281e+02 3.49849e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61111e+04 -1.95234e+03 -2.59426e+05 6.69359e+02 -1.44635e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54201e+04 -8.92146e+04 1.15100e+06 2.96640e+02 1.55889e+02 Constr. rmsd 3.08938e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32568999 vol min/aver 0.356! load imb.: force 12.0% pme mesh/force 1.100 Step Time 32569000 65138.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54924e+03 2.40024e+04 1.79928e+04 1.67736e+02 3.40493e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60889e+04 -3.08046e+03 -2.58917e+05 6.49455e+02 -1.45142e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52269e+04 -8.99146e+04 1.15102e+06 2.95606e+02 -2.28231e+02 Constr. rmsd 2.96691e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32569999 vol min/aver 0.348! load imb.: force 12.8% pme mesh/force 1.113 Step Time 32570000 65140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45519e+03 2.40832e+04 1.79721e+04 1.90080e+02 3.51460e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60553e+04 -2.15532e+03 -2.59423e+05 6.18664e+02 -1.44689e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53822e+04 -8.93069e+04 1.15095e+06 2.96437e+02 1.44485e+02 Constr. rmsd 3.09014e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32570999 vol min/aver 0.342! load imb.: force 13.5% pme mesh/force 1.086 Step Time 32571000 65142.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29450e+03 2.41886e+04 1.80011e+04 1.94730e+02 3.46668e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58091e+04 -2.23800e+03 -2.58387e+05 6.31600e+02 -1.44038e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45371e+04 -8.95014e+04 1.15113e+06 2.91914e+02 2.25506e+02 Constr. rmsd 2.98270e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32571999 vol min/aver 0.340! load imb.: force 10.0% pme mesh/force 1.121 Step Time 32572000 65144.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40909e+03 2.40401e+04 1.80111e+04 1.75186e+02 3.42028e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60345e+04 -1.86542e+03 -2.58788e+05 6.36955e+02 -1.43926e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48113e+04 -8.91151e+04 1.15107e+06 2.93382e+02 1.62825e+02 Constr. rmsd 2.99676e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32572999 vol min/aver 0.333! load imb.: force 11.3% pme mesh/force 1.089 Step Time 32573000 65146.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50727e+03 2.44789e+04 1.80987e+04 1.42911e+02 3.35757e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58450e+04 -2.11395e+03 -2.58516e+05 6.28091e+02 -1.43571e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54470e+04 -8.81243e+04 1.15105e+06 2.96784e+02 -5.49115e+01 Constr. rmsd 3.15355e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32573999 vol min/aver 0.360! load imb.: force 16.4% pme mesh/force 1.079 Step Time 32574000 65148.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60363e+03 2.46379e+04 1.81750e+04 1.67685e+02 3.60172e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59566e+04 -2.40243e+03 -2.58716e+05 5.97198e+02 -1.43378e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59338e+04 -8.74443e+04 1.15116e+06 2.99390e+02 1.86760e+02 Constr. rmsd 2.90544e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32574999 vol min/aver 0.353! load imb.: force 11.1% pme mesh/force 1.085 Step Time 32575000 65150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50842e+03 2.41461e+04 1.80182e+04 1.90826e+02 3.39475e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58221e+04 -2.54953e+03 -2.58830e+05 5.83381e+02 -1.44715e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54755e+04 -8.92399e+04 1.15107e+06 2.96937e+02 -4.21304e+02 Constr. rmsd 3.05682e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32575999 vol min/aver 0.349! load imb.: force 12.7% pme mesh/force 1.132 Step Time 32576000 65152.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29858e+03 2.43434e+04 1.81457e+04 1.71750e+02 3.40662e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57574e+04 -2.07248e+03 -2.59164e+05 6.44088e+02 -1.44469e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50149e+04 -8.94540e+04 1.15121e+06 2.94472e+02 -2.54229e+02 Constr. rmsd 2.99661e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32576999 vol min/aver 0.328! load imb.: force 10.0% pme mesh/force 1.070 Step Time 32577000 65154.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51923e+03 2.43600e+04 1.80697e+04 1.73079e+02 3.42060e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56897e+04 -2.07388e+03 -2.59279e+05 6.53684e+02 -1.44467e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50520e+04 -8.94146e+04 1.15131e+06 2.94670e+02 -1.66032e+02 Constr. rmsd 2.93656e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32577999 vol min/aver 0.343! load imb.: force 13.0% pme mesh/force 1.143 Step Time 32578000 65156.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33610e+03 2.40712e+04 1.80398e+04 1.88582e+02 3.53584e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55180e+04 -2.08679e+03 -2.60048e+05 6.30102e+02 -1.45815e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47681e+04 -9.10468e+04 1.15146e+06 2.93150e+02 1.49239e+02 Constr. rmsd 2.99244e-06 DD step 32578999 vol min/aver 0.353 load imb.: force 9.7% pme mesh/force 1.103 Step Time 32579000 65158.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57750e+03 2.41165e+04 1.82703e+04 1.38886e+02 3.45217e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60674e+04 -2.29334e+03 -2.59376e+05 6.16510e+02 -1.44430e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53075e+04 -8.91228e+04 1.15151e+06 2.96038e+02 6.28281e+01 Constr. rmsd 2.99242e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32579999 vol min/aver 0.342! load imb.: force 21.2% pme mesh/force 1.017 Step Time 32580000 65160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39525e+03 2.45415e+04 1.81632e+04 1.75981e+02 3.42128e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56530e+04 -1.88625e+03 -2.58449e+05 6.39850e+02 -1.43345e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54373e+04 -8.79082e+04 1.15146e+06 2.96732e+02 3.33580e+02 Constr. rmsd 3.05393e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32580999 vol min/aver 0.338! load imb.: force 11.9% pme mesh/force 1.100 Step Time 32581000 65162.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45682e+03 2.47428e+04 1.80346e+04 1.76153e+02 3.40549e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59569e+04 -2.40315e+03 -2.58436e+05 5.96734e+02 -1.43470e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52945e+04 -8.81753e+04 1.15146e+06 2.95968e+02 6.99590e+00 Constr. rmsd 3.09386e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32581999 vol min/aver 0.345! load imb.: force 9.3% pme mesh/force 1.111 Step Time 32582000 65164.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36988e+03 2.44268e+04 1.82031e+04 1.82105e+02 3.47437e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58850e+04 -1.99982e+03 -2.59313e+05 5.85960e+02 -1.44186e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51043e+04 -8.90813e+04 1.15164e+06 2.94950e+02 2.69534e+02 Constr. rmsd 3.07096e-06 DD step 32582999 vol min/aver 0.354 load imb.: force 10.7% pme mesh/force 1.066 Step Time 32583000 65166.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42006e+03 2.42571e+04 1.78737e+04 2.03402e+02 3.32217e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58398e+04 -2.17328e+03 -2.59297e+05 6.18526e+02 -1.44935e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45428e+04 -9.03925e+04 1.15167e+06 2.91945e+02 -1.95192e+02 Constr. rmsd 2.97735e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32583999 vol min/aver 0.332! load imb.: force 10.1% pme mesh/force 1.150 Step Time 32584000 65168.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38291e+03 2.43554e+04 1.80182e+04 1.78885e+02 3.34823e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60261e+04 -1.99778e+03 -2.59378e+05 6.22373e+02 -1.44444e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50317e+04 -8.94120e+04 1.15157e+06 2.94561e+02 5.10615e+01 Constr. rmsd 3.12317e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32584999 vol min/aver 0.355! load imb.: force 12.3% pme mesh/force 1.072 Step Time 32585000 65170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40558e+03 2.44846e+04 1.79221e+04 2.38395e+02 3.40489e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60264e+04 -2.12313e+03 -2.59214e+05 6.24151e+02 -1.44231e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49438e+04 -8.92870e+04 1.15153e+06 2.94091e+02 -1.61252e+02 Constr. rmsd 3.02870e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32585999 vol min/aver 0.340! load imb.: force 11.6% pme mesh/force 1.074 Step Time 32586000 65172.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55701e+03 2.39436e+04 1.81226e+04 1.64818e+02 3.44274e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59952e+04 -2.11260e+03 -2.59564e+05 6.74561e+02 -1.44776e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55409e+04 -8.92349e+04 1.15168e+06 2.97287e+02 -1.27447e+02 Constr. rmsd 3.14171e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32586999 vol min/aver 0.334! load imb.: force 13.5% pme mesh/force 1.122 Step Time 32587000 65174.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42934e+03 2.41864e+04 1.82312e+04 1.77836e+02 3.44744e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60663e+04 -1.53311e+03 -2.60293e+05 6.02571e+02 -1.44685e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49241e+04 -8.97612e+04 1.15166e+06 2.93985e+02 2.61193e+02 Constr. rmsd 2.91189e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32587999 vol min/aver 0.349! load imb.: force 13.1% pme mesh/force 1.099 Step Time 32588000 65176.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53009e+03 2.45397e+04 1.81415e+04 2.03192e+02 3.39341e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62781e+04 -1.84256e+03 -2.59815e+05 6.25861e+02 -1.43946e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46844e+04 -8.92616e+04 1.15167e+06 2.92702e+02 -4.08370e+02 Constr. rmsd 2.92069e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32588999 vol min/aver 0.353! load imb.: force 12.4% pme mesh/force 1.118 Step Time 32589000 65178.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70468e+03 2.45139e+04 1.80342e+04 1.91649e+02 3.42673e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63104e+04 -1.85119e+03 -2.58623e+05 6.15269e+02 -1.42678e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53872e+04 -8.72906e+04 1.15146e+06 2.96464e+02 9.89814e+01 Constr. rmsd 3.05403e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32589999 vol min/aver 0.345! load imb.: force 12.2% pme mesh/force 1.088 Step Time 32590000 65180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66691e+03 2.42129e+04 1.81999e+04 1.91930e+02 3.41636e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60253e+04 -2.23281e+03 -2.59134e+05 6.73991e+02 -1.43979e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47496e+04 -8.92298e+04 1.15156e+06 2.93052e+02 -5.55553e+02 Constr. rmsd 2.95895e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32590999 vol min/aver 0.345! load imb.: force 15.5% pme mesh/force 1.103 Step Time 32591000 65182.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50203e+03 2.45326e+04 1.80901e+04 1.92454e+02 3.49668e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59943e+04 -2.54700e+03 -2.58222e+05 6.15109e+02 -1.43346e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52799e+04 -8.80658e+04 1.15170e+06 2.95890e+02 -3.53229e+02 Constr. rmsd 2.95337e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32591999 vol min/aver 0.344! load imb.: force 10.7% pme mesh/force 1.096 Step Time 32592000 65184.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59012e+03 2.39966e+04 1.79389e+04 2.00644e+02 3.42880e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60221e+04 -2.49832e+03 -2.58322e+05 5.96034e+02 -1.44047e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58072e+04 -8.82397e+04 1.15173e+06 2.98712e+02 -2.64319e+01 Constr. rmsd 3.01771e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32592999 vol min/aver 0.360! load imb.: force 14.0% pme mesh/force 1.076 Step Time 32593000 65186.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50143e+03 2.46547e+04 1.80334e+04 1.80361e+02 3.40222e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59791e+04 -2.77934e+03 -2.57847e+05 6.14589e+02 -1.43261e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49475e+04 -8.83133e+04 1.15195e+06 2.94111e+02 -4.46340e+02 Constr. rmsd 2.85321e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32593999 vol min/aver 0.348! load imb.: force 9.2% pme mesh/force 1.107 Step Time 32594000 65188.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38642e+03 2.45548e+04 1.81210e+04 2.14123e+02 3.49602e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58342e+04 -2.73105e+03 -2.58628e+05 5.99968e+02 -1.44153e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57535e+04 -8.83992e+04 1.15204e+06 2.98425e+02 -4.07911e+01 Constr. rmsd 3.10851e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32594999 vol min/aver 0.357! load imb.: force 10.7% pme mesh/force 1.089 Step Time 32595000 65190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39758e+03 2.43446e+04 1.81302e+04 1.72034e+02 3.47911e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61767e+04 -2.12938e+03 -2.59551e+05 6.26660e+02 -1.44354e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53746e+04 -8.89789e+04 1.15209e+06 2.96397e+02 8.59746e+01 Constr. rmsd 2.97162e-06 DD step 32595999 vol min/aver 0.365 load imb.: force 9.8% pme mesh/force 1.115 Step Time 32596000 65192.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54275e+03 2.43450e+04 1.80753e+04 1.45050e+02 3.38556e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58347e+04 -1.95679e+03 -2.58755e+05 6.38528e+02 -1.43745e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52436e+04 -8.85016e+04 1.15211e+06 2.95696e+02 -1.59119e+02 Constr. rmsd 3.05589e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32596999 vol min/aver 0.379! load imb.: force 9.2% pme mesh/force 1.115 Step Time 32597000 65194.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55116e+03 2.40391e+04 1.81025e+04 1.71900e+02 3.43739e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59034e+04 -2.55966e+03 -2.58960e+05 5.85746e+02 -1.44728e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58319e+04 -8.88964e+04 1.15208e+06 2.98844e+02 -4.99651e+02 Constr. rmsd 2.92203e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32597999 vol min/aver 0.352! load imb.: force 9.1% pme mesh/force 1.110 Step Time 32598000 65196.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54253e+03 2.42614e+04 1.80056e+04 1.51595e+02 3.44364e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58081e+04 -2.25549e+03 -2.58565e+05 6.21326e+02 -1.43986e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52882e+04 -8.86981e+04 1.15208e+06 2.95934e+02 -2.66019e+02 Constr. rmsd 3.11912e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32598999 vol min/aver 0.354! load imb.: force 10.3% pme mesh/force 1.069 Step Time 32599000 65198.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56110e+03 2.41429e+04 1.79619e+04 2.11902e+02 3.49681e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59542e+04 -1.98739e+03 -2.58947e+05 5.98205e+02 -1.44007e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58634e+04 -8.81437e+04 1.15216e+06 2.99013e+02 2.02418e+02 Constr. rmsd 2.99534e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32599999 vol min/aver 0.348! load imb.: force 11.9% pme mesh/force 1.130 Step Time 32600000 65200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54151e+03 2.41975e+04 1.81159e+04 1.71275e+02 3.44482e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60774e+04 -1.71395e+03 -2.59969e+05 6.39979e+02 -1.44495e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44071e+04 -9.00876e+04 1.15211e+06 2.91218e+02 -1.40329e+02 Constr. rmsd 3.08386e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32600999 vol min/aver 0.337! load imb.: force 9.2% pme mesh/force 1.143 Step Time 32601000 65202.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24888e+03 2.39223e+04 1.80873e+04 1.89111e+02 3.44001e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57575e+04 -2.07760e+03 -2.59187e+05 6.27900e+02 -1.44991e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51525e+04 -8.98390e+04 1.15213e+06 2.95208e+02 1.43237e+01 Constr. rmsd 3.08293e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32601999 vol min/aver 0.343! load imb.: force 11.5% pme mesh/force 1.100 Step Time 32602000 65204.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52029e+03 2.41874e+04 1.80925e+04 1.97877e+02 3.42015e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56372e+04 -2.33373e+03 -2.58155e+05 5.94825e+02 -1.43838e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49510e+04 -8.88872e+04 1.15222e+06 2.94129e+02 -3.53418e+02 Constr. rmsd 3.12828e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32602999 vol min/aver 0.341! load imb.: force 10.7% pme mesh/force 1.121 Step Time 32603000 65206.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36275e+03 2.41727e+04 1.80371e+04 1.84278e+02 3.44787e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60243e+04 -1.99056e+03 -2.59444e+05 6.11965e+02 -1.44594e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53562e+04 -8.92378e+04 1.15243e+06 2.96298e+02 -2.21457e+02 Constr. rmsd 3.24386e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32603999 vol min/aver 0.339! load imb.: force 12.6% pme mesh/force 1.130 Step Time 32604000 65208.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45976e+03 2.46840e+04 1.78930e+04 1.98185e+02 3.46190e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58378e+04 -2.96912e+03 -2.58318e+05 6.07817e+02 -1.44145e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51552e+04 -8.89897e+04 1.15253e+06 2.95222e+02 -1.88685e+02 Constr. rmsd 2.96976e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32604999 vol min/aver 0.353! load imb.: force 9.7% pme mesh/force 1.083 Step Time 32605000 65210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57701e+03 2.43836e+04 1.79204e+04 1.89953e+02 3.41236e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58992e+04 -1.91840e+03 -2.59979e+05 5.66835e+02 -1.44948e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54506e+04 -8.94978e+04 1.15255e+06 2.96804e+02 -1.51737e+02 Constr. rmsd 3.00824e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32605999 vol min/aver 0.349! load imb.: force 9.6% pme mesh/force 1.118 Step Time 32606000 65212.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58677e+03 2.43023e+04 1.81586e+04 2.25154e+02 3.51430e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60951e+04 -2.61875e+03 -2.58399e+05 6.31222e+02 -1.43504e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53890e+04 -8.81151e+04 1.15253e+06 2.96474e+02 5.33136e+01 Constr. rmsd 2.90091e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32606999 vol min/aver 0.354! load imb.: force 8.1% pme mesh/force 1.145 Step Time 32607000 65214.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57314e+03 2.43572e+04 1.80469e+04 2.29782e+02 3.46332e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60504e+04 -1.73253e+03 -2.59543e+05 6.02867e+02 -1.43951e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60238e+04 -8.79276e+04 1.15257e+06 2.99872e+02 4.20515e+02 Constr. rmsd 3.12937e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32607999 vol min/aver 0.339! load imb.: force 11.0% pme mesh/force 1.066 Step Time 32608000 65216.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38578e+03 2.44883e+04 1.80776e+04 1.62594e+02 3.44368e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58082e+04 -2.36992e+03 -2.58620e+05 5.93518e+02 -1.44030e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58277e+04 -8.82024e+04 1.15260e+06 2.98822e+02 6.13846e+01 Constr. rmsd 2.98249e-06 DD step 32608999 vol min/aver 0.324 load imb.: force 11.9% pme mesh/force 1.107 Step Time 32609000 65218.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60272e+03 2.40994e+04 1.79592e+04 1.70306e+02 3.49110e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60031e+04 -1.93444e+03 -2.58982e+05 6.02319e+02 -1.43989e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58530e+04 -8.81358e+04 1.15269e+06 2.98957e+02 1.97053e+02 Constr. rmsd 3.09887e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32609999 vol min/aver 0.338! load imb.: force 9.0% pme mesh/force 1.095 Step Time 32610000 65220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45827e+03 2.42422e+04 1.80117e+04 1.95697e+02 3.44174e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60573e+04 -2.85921e+03 -2.58669e+05 5.96260e+02 -1.44525e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51853e+04 -8.93400e+04 1.15279e+06 2.95383e+02 -4.99147e+02 Constr. rmsd 2.94159e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32610999 vol min/aver 0.315! load imb.: force 10.6% pme mesh/force 1.064 Step Time 32611000 65222.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52073e+03 2.43505e+04 1.81661e+04 1.70932e+02 3.41892e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57802e+04 -2.51465e+03 -2.59351e+05 5.94968e+02 -1.44864e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57192e+04 -8.91443e+04 1.15283e+06 2.98241e+02 -3.63018e+02 Constr. rmsd 2.93617e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32611999 vol min/aver 0.323! load imb.: force 10.9% pme mesh/force 1.099 Step Time 32612000 65224.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51434e+03 2.45622e+04 1.81587e+04 1.88547e+02 3.48624e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59299e+04 -2.24283e+03 -2.59147e+05 5.91395e+02 -1.43959e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51610e+04 -8.87979e+04 1.15281e+06 2.95253e+02 4.01512e+02 Constr. rmsd 2.96593e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32612999 vol min/aver 0.319! load imb.: force 14.2% pme mesh/force 1.101 Step Time 32613000 65226.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52352e+03 2.42468e+04 1.81317e+04 1.72000e+02 3.39319e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59404e+04 -2.53029e+03 -2.58848e+05 5.50317e+02 -1.44421e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50636e+04 -8.93572e+04 1.15281e+06 2.94732e+02 -2.87784e+01 Constr. rmsd 2.94175e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32613999 vol min/aver 0.329! load imb.: force 12.4% pme mesh/force 1.106 Step Time 32614000 65228.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48742e+03 2.44041e+04 1.80116e+04 2.10754e+02 3.53847e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58818e+04 -2.04245e+03 -2.59237e+05 6.28302e+02 -1.44117e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62745e+04 -8.78427e+04 1.15274e+06 3.01213e+02 -8.79957e+01 Constr. rmsd 2.98113e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32614999 vol min/aver 0.341! load imb.: force 10.5% pme mesh/force 1.144 Step Time 32615000 65230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29528e+03 2.43139e+04 1.79348e+04 1.52366e+02 3.45115e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58321e+04 -2.23496e+03 -2.59421e+05 6.14810e+02 -1.45062e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47214e+04 -9.03404e+04 1.15291e+06 2.92900e+02 -1.32733e+02 Constr. rmsd 3.06015e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32615999 vol min/aver 0.341! load imb.: force 11.3% pme mesh/force 1.071 Step Time 32616000 65232.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40119e+03 2.43964e+04 1.80131e+04 1.87416e+02 3.34649e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59445e+04 -1.44622e+03 -2.60356e+05 6.42886e+02 -1.44870e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52547e+04 -8.96157e+04 1.15276e+06 2.95755e+02 1.54921e+02 Constr. rmsd 2.94637e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32616999 vol min/aver 0.334! load imb.: force 9.6% pme mesh/force 1.098 Step Time 32617000 65234.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54033e+03 2.44407e+04 1.78213e+04 1.94262e+02 3.37127e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59432e+04 -1.43168e+03 -2.60173e+05 6.31444e+02 -1.44662e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48177e+04 -8.98444e+04 1.15275e+06 2.93416e+02 -1.18929e+02 Constr. rmsd 2.96759e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32617999 vol min/aver 0.338! load imb.: force 9.7% pme mesh/force 1.090 Step Time 32618000 65236.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54581e+03 2.43248e+04 1.81439e+04 1.69990e+02 3.52556e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58506e+04 -1.91154e+03 -2.59523e+05 6.01095e+02 -1.44272e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59833e+04 -8.82890e+04 1.15293e+06 2.99655e+02 -1.00782e+01 Constr. rmsd 3.04030e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32618999 vol min/aver 0.335! load imb.: force 9.2% pme mesh/force 1.107 Step Time 32619000 65238.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53281e+03 2.42575e+04 1.80304e+04 1.84443e+02 3.41610e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60601e+04 -1.61447e+03 -2.59574e+05 6.36118e+02 -1.44071e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61415e+04 -8.79294e+04 1.15295e+06 3.00502e+02 4.83590e+02 Constr. rmsd 2.94398e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32619999 vol min/aver 0.339! load imb.: force 12.0% pme mesh/force 1.080 Step Time 32620000 65240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51374e+03 2.49271e+04 1.80585e+04 1.88187e+02 3.40534e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59896e+04 -1.70069e+03 -2.58725e+05 6.09599e+02 -1.42734e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51660e+04 -8.75678e+04 1.15289e+06 2.95280e+02 -3.53928e+02 Constr. rmsd 3.01282e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32620999 vol min/aver 0.336! load imb.: force 12.9% pme mesh/force 1.108 Step Time 32621000 65242.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50754e+03 2.45179e+04 1.80383e+04 1.94797e+02 3.45043e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61242e+04 -2.58165e+03 -2.58007e+05 5.69404e+02 -1.43187e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56501e+04 -8.75364e+04 1.15289e+06 2.97872e+02 -1.66551e+01 Constr. rmsd 3.06234e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32621999 vol min/aver 0.348! load imb.: force 9.9% pme mesh/force 1.107 Step Time 32622000 65244.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52445e+03 2.45123e+04 1.81928e+04 1.69258e+02 3.50870e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59445e+04 -2.38683e+03 -2.58599e+05 6.15705e+02 -1.43518e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56381e+04 -8.78800e+04 1.15309e+06 2.97807e+02 1.37723e+02 Constr. rmsd 3.13219e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32622999 vol min/aver 0.336! load imb.: force 12.5% pme mesh/force 1.099 Step Time 32623000 65246.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57684e+03 2.50155e+04 1.82363e+04 1.77102e+02 3.47612e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60021e+04 -2.04567e+03 -2.59433e+05 6.12832e+02 -1.43382e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55818e+04 -8.78001e+04 1.15330e+06 2.97506e+02 -8.20868e+01 Constr. rmsd 2.95211e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32623999 vol min/aver 0.357! load imb.: force 12.6% pme mesh/force 1.070 Step Time 32624000 65248.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52178e+03 2.46055e+04 1.79742e+04 1.49063e+02 3.46117e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60913e+04 -1.72324e+03 -2.60091e+05 5.94351e+02 -1.44417e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56689e+04 -8.87478e+04 1.15323e+06 2.97972e+02 2.80969e+02 Constr. rmsd 2.90611e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32624999 vol min/aver 0.341! load imb.: force 10.9% pme mesh/force 1.122 Step Time 32625000 65250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42423e+03 2.44474e+04 1.79908e+04 1.93070e+02 3.35624e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60071e+04 -2.37218e+03 -2.59349e+05 6.00419e+02 -1.44702e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57851e+04 -8.89171e+04 1.15332e+06 2.98594e+02 3.30032e+02 Constr. rmsd 2.99580e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32625999 vol min/aver 0.361! load imb.: force 11.6% pme mesh/force 1.069 Step Time 32626000 65252.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64515e+03 2.42450e+04 1.81123e+04 2.49391e+02 3.47097e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60051e+04 -2.26955e+03 -2.58980e+05 5.83917e+02 -1.43938e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48377e+04 -8.91001e+04 1.15330e+06 2.93523e+02 1.16866e+02 Constr. rmsd 2.96030e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32626999 vol min/aver 0.348! load imb.: force 8.4% pme mesh/force 1.099 Step Time 32627000 65254.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38006e+03 2.38558e+04 1.81060e+04 1.79614e+02 3.40913e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61055e+04 -2.17931e+03 -2.59552e+05 6.20566e+02 -1.45075e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52651e+04 -8.98095e+04 1.15333e+06 2.95810e+02 -1.38102e+02 Constr. rmsd 3.18302e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32627999 vol min/aver 0.341! load imb.: force 10.2% pme mesh/force 1.084 Step Time 32628000 65256.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29772e+03 2.40920e+04 1.80111e+04 1.82084e+02 3.52185e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60821e+04 -1.96953e+03 -2.59881e+05 5.76170e+02 -1.45087e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49637e+04 -9.01238e+04 1.15336e+06 2.94197e+02 2.91671e+02 Constr. rmsd 3.02858e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32628999 vol min/aver 0.335! load imb.: force 14.9% pme mesh/force 1.084 Step Time 32629000 65258.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55129e+03 2.45528e+04 1.80378e+04 2.11114e+02 3.43690e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61201e+04 -2.61258e+03 -2.59008e+05 6.20975e+02 -1.44090e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48345e+04 -8.92552e+04 1.15354e+06 2.93506e+02 -1.38919e+02 Constr. rmsd 3.03169e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32629999 vol min/aver 0.322! load imb.: force 9.6% pme mesh/force 1.070 Step Time 32630000 65260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59270e+03 2.42694e+04 1.79893e+04 1.88326e+02 3.40567e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60629e+04 -2.58059e+03 -2.58674e+05 5.99233e+02 -1.44147e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47925e+04 -8.93543e+04 1.15340e+06 2.93281e+02 -1.81256e+02 Constr. rmsd 2.99860e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32630999 vol min/aver 0.324! load imb.: force 8.7% pme mesh/force 1.106 Step Time 32631000 65262.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44099e+03 2.38561e+04 1.80069e+04 1.83334e+02 3.45151e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61150e+04 -1.70235e+03 -2.59830e+05 5.84727e+02 -1.44894e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59118e+04 -8.89820e+04 1.15336e+06 2.99272e+02 -1.18686e+02 Constr. rmsd 3.17237e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32631999 vol min/aver 0.310! load imb.: force 10.4% pme mesh/force 1.081 Step Time 32632000 65264.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34447e+03 2.42441e+04 1.79387e+04 1.92734e+02 3.46490e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61150e+04 -2.38195e+03 -2.59288e+05 5.80663e+02 -1.44790e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51008e+04 -8.96892e+04 1.15339e+06 2.94931e+02 5.19043e+02 Constr. rmsd 3.06215e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32632999 vol min/aver 0.342! load imb.: force 11.6% pme mesh/force 1.120 Step Time 32633000 65266.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41419e+03 2.42586e+04 1.78359e+04 2.13944e+02 3.36133e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59160e+04 -1.37226e+03 -2.60641e+05 5.99990e+02 -1.45414e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52033e+04 -9.02104e+04 1.15360e+06 2.95480e+02 4.76893e+02 Constr. rmsd 3.02791e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32633999 vol min/aver 0.335! load imb.: force 15.4% pme mesh/force 1.069 Step Time 32634000 65268.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45692e+03 2.44589e+04 1.79246e+04 1.46762e+02 3.44845e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60949e+04 -2.48464e+03 -2.59335e+05 6.14130e+02 -1.44675e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51031e+04 -8.95716e+04 1.15363e+06 2.94943e+02 3.19477e+01 Constr. rmsd 2.90205e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32634999 vol min/aver 0.352! load imb.: force 14.2% pme mesh/force 1.052 Step Time 32635000 65270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41583e+03 2.41366e+04 1.80235e+04 2.02586e+02 3.49651e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63545e+04 -2.24027e+03 -2.59781e+05 6.43907e+02 -1.44748e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52128e+04 -8.95353e+04 1.15352e+06 2.95531e+02 -9.64576e+01 Constr. rmsd 2.95904e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32635999 vol min/aver 0.345! load imb.: force 11.4% pme mesh/force 1.104 Step Time 32636000 65272.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55872e+03 2.45126e+04 1.77816e+04 2.03092e+02 3.43192e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64087e+04 -1.88046e+03 -2.60280e+05 6.28261e+02 -1.44635e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49546e+04 -8.96806e+04 1.15356e+06 2.94149e+02 -8.04406e+01 Constr. rmsd 3.08369e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32636999 vol min/aver 0.351! load imb.: force 8.6% pme mesh/force 1.083 Step Time 32637000 65274.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47123e+03 2.47498e+04 1.80074e+04 1.90777e+02 3.32262e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62560e+04 -2.00124e+03 -2.58999e+05 6.17410e+02 -1.43385e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50547e+04 -8.83304e+04 1.15339e+06 2.94684e+02 -2.85429e+02 Constr. rmsd 3.08423e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32637999 vol min/aver 0.352! load imb.: force 11.7% pme mesh/force 1.082 Step Time 32638000 65276.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62747e+03 2.43957e+04 1.81499e+04 1.70634e+02 3.41429e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62445e+04 -2.34498e+03 -2.59163e+05 5.86933e+02 -1.43918e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59880e+04 -8.79305e+04 1.15369e+06 2.99680e+02 2.26525e+02 Constr. rmsd 3.11281e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32638999 vol min/aver 0.345! load imb.: force 10.8% pme mesh/force 1.106 Step Time 32639000 65278.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57146e+03 2.45111e+04 1.82322e+04 1.93763e+02 3.45255e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62925e+04 -1.88188e+03 -2.59131e+05 6.45163e+02 -1.43114e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60759e+04 -8.70379e+04 1.15366e+06 3.00150e+02 -3.43923e+02 Constr. rmsd 3.05931e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32639999 vol min/aver 0.350! load imb.: force 11.0% pme mesh/force 1.036 Step Time 32640000 65280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59176e+03 2.47526e+04 1.80774e+04 1.78551e+02 3.37674e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65084e+04 -1.88199e+03 -2.59870e+05 6.28010e+02 -1.43638e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60764e+04 -8.75616e+04 1.15388e+06 3.00153e+02 -1.97701e+02 Constr. rmsd 2.88631e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32640999 vol min/aver 0.344! load imb.: force 7.8% pme mesh/force 1.096 Step Time 32641000 65282.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41104e+03 2.37795e+04 1.81310e+04 1.98982e+02 3.45318e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61766e+04 -2.00646e+03 -2.59617e+05 6.18999e+02 -1.44854e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62138e+04 -8.86401e+04 1.15378e+06 3.00888e+02 -3.65163e+01 Constr. rmsd 3.13038e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32641999 vol min/aver 0.330! load imb.: force 10.8% pme mesh/force 1.064 Step Time 32642000 65284.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44812e+03 2.43272e+04 1.81341e+04 1.60117e+02 3.54227e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64101e+04 -2.17703e+03 -2.59800e+05 6.45418e+02 -1.44309e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44953e+04 -8.98140e+04 1.15413e+06 2.91690e+02 6.35865e+02 Constr. rmsd 2.89047e-06 DD step 32642999 vol min/aver 0.333 load imb.: force 12.1% pme mesh/force 1.075 Step Time 32643000 65286.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44762e+03 2.45702e+04 1.78927e+04 1.84380e+02 3.36827e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60843e+04 -2.42612e+03 -2.59856e+05 5.96518e+02 -1.45138e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49817e+04 -9.01565e+04 1.15414e+06 2.94294e+02 5.43466e+02 Constr. rmsd 2.95231e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32643999 vol min/aver 0.347! load imb.: force 9.1% pme mesh/force 1.083 Step Time 32644000 65288.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52863e+03 2.42752e+04 1.81301e+04 1.57002e+02 3.42923e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61277e+04 -2.30626e+03 -2.59988e+05 6.17514e+02 -1.45029e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51300e+04 -8.98992e+04 1.15409e+06 2.95087e+02 -2.63848e+02 Constr. rmsd 2.99858e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32644999 vol min/aver 0.341! load imb.: force 10.5% pme mesh/force 1.058 Step Time 32645000 65290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46732e+03 2.41216e+04 1.79995e+04 1.77935e+02 3.47411e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61675e+04 -1.88089e+03 -2.59687e+05 5.87281e+02 -1.44573e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51769e+04 -8.93959e+04 1.15409e+06 2.95339e+02 3.33402e+02 Constr. rmsd 2.99395e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32645999 vol min/aver 0.340! load imb.: force 14.2% pme mesh/force 1.091 Step Time 32646000 65292.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30246e+03 2.46673e+04 1.81931e+04 2.14040e+02 3.55127e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62259e+04 -2.22341e+03 -2.59418e+05 6.06881e+02 -1.43881e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52836e+04 -8.85971e+04 1.15411e+06 2.95909e+02 3.69663e+02 Constr. rmsd 3.01740e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32646999 vol min/aver 0.348! load imb.: force 9.4% pme mesh/force 1.098 Step Time 32647000 65294.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54870e+03 2.41431e+04 1.80009e+04 1.92616e+02 3.49300e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63932e+04 -2.48065e+03 -2.58887e+05 6.02692e+02 -1.43993e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53494e+04 -8.86440e+04 1.15420e+06 2.96262e+02 7.92537e+01 Constr. rmsd 2.91000e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32647999 vol min/aver 0.344! load imb.: force 14.6% pme mesh/force 1.111 Step Time 32648000 65296.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43640e+03 2.44331e+04 1.82020e+04 1.86188e+02 3.49347e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61840e+04 -3.22816e+03 -2.57780e+05 6.36817e+02 -1.43436e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54056e+04 -8.80306e+04 1.15422e+06 2.96563e+02 -9.49566e+01 Constr. rmsd 2.99507e-06 DD step 32648999 vol min/aver 0.343 load imb.: force 12.2% pme mesh/force 1.064 Step Time 32649000 65298.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59402e+03 2.44797e+04 1.80989e+04 2.27270e+02 3.34404e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59885e+04 -1.87869e+03 -2.59472e+05 6.04897e+02 -1.44014e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62003e+04 -8.78133e+04 1.15423e+06 3.00816e+02 -5.68891e+01 Constr. rmsd 2.96616e-06 DD step 32649999 vol min/aver 0.350 load imb.: force 9.5% pme mesh/force 1.066 Step Time 32650000 65300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46755e+03 2.41841e+04 1.79623e+04 1.66741e+02 3.55347e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63110e+04 -2.42255e+03 -2.58924e+05 6.30916e+02 -1.44070e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52359e+04 -8.88344e+04 1.15425e+06 2.95654e+02 1.01038e+02 Constr. rmsd 2.90764e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32650999 vol min/aver 0.332! load imb.: force 12.7% pme mesh/force 1.113 Step Time 32651000 65302.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49027e+03 2.44867e+04 1.80406e+04 1.63848e+02 3.35040e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61837e+04 -1.97445e+03 -2.59748e+05 6.05157e+02 -1.44401e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48441e+04 -8.95573e+04 1.15420e+06 2.93557e+02 1.19144e+02 Constr. rmsd 2.93220e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32651999 vol min/aver 0.345! load imb.: force 9.4% pme mesh/force 1.089 Step Time 32652000 65304.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37395e+03 2.38952e+04 1.80777e+04 2.16604e+02 3.52642e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63933e+04 -2.18852e+03 -2.59445e+05 6.12865e+02 -1.44538e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48937e+04 -8.96441e+04 1.15412e+06 2.93823e+02 3.22865e+02 Constr. rmsd 3.00448e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32652999 vol min/aver 0.339! load imb.: force 12.5% pme mesh/force 1.079 Step Time 32653000 65306.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52837e+03 2.47728e+04 1.79942e+04 1.80849e+02 3.43171e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61995e+04 -2.42672e+03 -2.58671e+05 6.59314e+02 -1.43331e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50463e+04 -8.82845e+04 1.15433e+06 2.94639e+02 -2.53034e+02 Constr. rmsd 2.94063e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32653999 vol min/aver 0.328! load imb.: force 8.5% pme mesh/force 1.082 Step Time 32654000 65308.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47618e+03 2.43238e+04 1.81658e+04 1.83939e+02 3.41872e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58397e+04 -2.52478e+03 -2.58484e+05 6.19718e+02 -1.43981e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52163e+04 -8.87644e+04 1.15424e+06 2.95549e+02 -4.42944e+02 Constr. rmsd 3.03535e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32654999 vol min/aver 0.335! load imb.: force 11.7% pme mesh/force 1.081 Step Time 32655000 65310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32519e+03 2.42239e+04 1.78819e+04 2.04923e+02 3.41542e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61338e+04 -1.91436e+03 -2.60125e+05 6.88991e+02 -1.45166e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44974e+04 -9.06682e+04 1.15434e+06 2.91702e+02 2.21675e+01 Constr. rmsd 2.82013e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32655999 vol min/aver 0.324! load imb.: force 11.6% pme mesh/force 1.062 Step Time 32656000 65312.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43745e+03 2.43368e+04 1.81105e+04 1.92283e+02 3.46592e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58762e+04 -2.56218e+03 -2.59305e+05 5.91404e+02 -1.44857e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47949e+04 -9.00619e+04 1.15434e+06 2.93294e+02 -1.74925e+02 Constr. rmsd 2.99148e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32656999 vol min/aver 0.334! load imb.: force 15.7% pme mesh/force 1.062 Step Time 32657000 65314.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57644e+03 2.48629e+04 1.82009e+04 1.92501e+02 3.44444e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57919e+04 -2.00212e+03 -2.59263e+05 5.96223e+02 -1.43600e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58428e+04 -8.77575e+04 1.15439e+06 2.98903e+02 1.89243e+02 Constr. rmsd 3.03018e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32657999 vol min/aver 0.333! load imb.: force 20.0% pme mesh/force 1.049 Step Time 32658000 65316.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55323e+03 2.44622e+04 1.81920e+04 1.80457e+02 3.48806e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58596e+04 -1.71384e+03 -2.59132e+05 5.75679e+02 -1.43534e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55388e+04 -8.79956e+04 1.15442e+06 2.97276e+02 2.74297e+02 Constr. rmsd 2.91085e-06 DD step 32658999 vol min/aver 0.325 load imb.: force 9.7% pme mesh/force 1.068 Step Time 32659000 65318.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.73167e+03 2.43240e+04 1.82096e+04 1.77435e+02 3.37853e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58235e+04 -2.35202e+03 -2.58574e+05 6.18460e+02 -1.43662e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54915e+04 -8.81709e+04 1.15454e+06 2.97022e+02 -6.59155e+02 Constr. rmsd 3.01719e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32659999 vol min/aver 0.342! load imb.: force 8.5% pme mesh/force 1.096 Step Time 32660000 65320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.86334e+03 2.44932e+04 1.80496e+04 2.28105e+02 3.51354e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57751e+04 -2.59115e+03 -2.58549e+05 6.30445e+02 -1.43587e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54952e+04 -8.80913e+04 1.15464e+06 2.97042e+02 -2.05484e+01 Constr. rmsd 2.96727e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32660999 vol min/aver 0.345! load imb.: force 11.4% pme mesh/force 1.108 Step Time 32661000 65322.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30475e+03 2.44013e+04 1.80967e+04 1.76281e+02 3.51858e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58675e+04 -2.53091e+03 -2.58270e+05 6.42377e+02 -1.43793e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54441e+04 -8.83493e+04 1.15465e+06 2.96769e+02 6.11629e+01 Constr. rmsd 2.91961e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32661999 vol min/aver 0.357! load imb.: force 13.2% pme mesh/force 1.075 Step Time 32662000 65324.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51414e+03 2.41275e+04 1.80058e+04 2.16023e+02 3.29371e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59100e+04 -2.10588e+03 -2.59663e+05 5.86526e+02 -1.45115e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59309e+04 -8.91843e+04 1.15456e+06 2.99375e+02 -7.13554e+02 Constr. rmsd 3.07652e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32662999 vol min/aver 0.355! load imb.: force 16.5% pme mesh/force 1.073 Step Time 32663000 65326.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49821e+03 2.38006e+04 1.81374e+04 1.91925e+02 3.47484e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60217e+04 -2.33076e+03 -2.59139e+05 6.46613e+02 -1.44699e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55787e+04 -8.91199e+04 1.15461e+06 2.97489e+02 2.76809e+01 Constr. rmsd 2.91676e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32663999 vol min/aver 0.361! load imb.: force 12.5% pme mesh/force 1.077 Step Time 32664000 65328.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61320e+03 2.42731e+04 1.80430e+04 1.58197e+02 3.33952e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57450e+04 -1.90442e+03 -2.59965e+05 6.33595e+02 -1.45064e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54684e+04 -8.95955e+04 1.15476e+06 2.96899e+02 -3.88540e+02 Constr. rmsd 2.83310e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32664999 vol min/aver 0.338! load imb.: force 8.6% pme mesh/force 1.045 Step Time 32665000 65330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37314e+03 2.40784e+04 1.79591e+04 1.86430e+02 3.38783e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59010e+04 -2.96634e+03 -2.58440e+05 5.88143e+02 -1.44932e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49653e+04 -8.99672e+04 1.15488e+06 2.94206e+02 -1.13287e+00 Constr. rmsd 2.84332e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32665999 vol min/aver 0.357! load imb.: force 10.4% pme mesh/force 1.092 Step Time 32666000 65332.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64191e+03 2.41483e+04 1.79550e+04 1.85762e+02 3.50031e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62005e+04 -2.02127e+03 -2.59578e+05 5.85749e+02 -1.44381e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52433e+04 -8.91382e+04 1.15509e+06 2.95694e+02 3.57989e+02 Constr. rmsd 2.93172e-06 DD step 32666999 vol min/aver 0.353 load imb.: force 10.0% pme mesh/force 1.086 Step Time 32667000 65334.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56643e+03 2.44966e+04 1.81198e+04 1.94955e+02 3.40569e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60234e+04 -2.15834e+03 -2.59033e+05 6.51165e+02 -1.43733e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46559e+04 -8.90773e+04 1.15502e+06 2.92550e+02 1.10220e+02 Constr. rmsd 3.01826e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32667999 vol min/aver 0.358! load imb.: force 9.8% pme mesh/force 1.065 Step Time 32668000 65336.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47982e+03 2.44587e+04 1.80648e+04 2.10567e+02 3.55787e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59986e+04 -1.87304e+03 -2.59645e+05 5.61372e+02 -1.44186e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54510e+04 -8.87352e+04 1.15495e+06 2.96806e+02 5.07226e+02 Constr. rmsd 3.10206e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32668999 vol min/aver 0.343! load imb.: force 11.6% pme mesh/force 1.071 Step Time 32669000 65338.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68250e+03 2.44268e+04 1.79928e+04 2.14096e+02 3.34141e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61171e+04 -1.99147e+03 -2.59515e+05 6.23158e+02 -1.44109e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52746e+04 -8.88343e+04 1.15499e+06 2.95861e+02 -1.38629e+02 Constr. rmsd 3.08045e-06 DD step 32669999 vol min/aver 0.359 load imb.: force 12.0% pme mesh/force 1.056 Step Time 32670000 65340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31164e+03 2.45815e+04 1.79118e+04 2.13718e+02 3.47317e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59830e+04 -2.21594e+03 -2.58984e+05 5.87722e+02 -1.44137e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50490e+04 -8.90885e+04 1.15508e+06 2.94654e+02 1.58123e+02 Constr. rmsd 2.99996e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32670999 vol min/aver 0.356! load imb.: force 8.3% pme mesh/force 1.097 Step Time 32671000 65342.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54987e+03 2.44090e+04 1.80653e+04 1.74250e+02 3.50167e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62351e+04 -2.74778e+03 -2.58378e+05 6.20013e+02 -1.43570e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52499e+04 -8.83205e+04 1.15498e+06 2.95729e+02 -2.18771e+02 Constr. rmsd 2.96154e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32671999 vol min/aver 0.348! load imb.: force 10.4% pme mesh/force 1.063 Step Time 32672000 65344.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43438e+03 2.46512e+04 1.79480e+04 1.75954e+02 3.43549e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61684e+04 -1.87705e+03 -2.59930e+05 6.66243e+02 -1.44328e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52764e+04 -8.90515e+04 1.15510e+06 2.95871e+02 -9.15292e+01 Constr. rmsd 2.94806e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32672999 vol min/aver 0.349! load imb.: force 10.9% pme mesh/force 1.058 Step Time 32673000 65346.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55055e+03 2.47869e+04 1.78768e+04 1.69480e+02 3.32553e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59767e+04 -2.54901e+03 -2.59342e+05 6.05371e+02 -1.44599e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52179e+04 -8.93814e+04 1.15514e+06 2.95558e+02 -8.63055e+01 Constr. rmsd 3.06751e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32673999 vol min/aver 0.351! load imb.: force 11.5% pme mesh/force 1.038 Step Time 32674000 65348.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58760e+03 2.41592e+04 1.79808e+04 1.85544e+02 3.33070e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59689e+04 -1.96631e+03 -2.59857e+05 6.21051e+02 -1.44989e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52640e+04 -8.97251e+04 1.15535e+06 2.95805e+02 9.06181e+01 Constr. rmsd 2.98333e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32674999 vol min/aver 0.330! load imb.: force 11.8% pme mesh/force 1.072 Step Time 32675000 65350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43488e+03 2.46585e+04 1.81239e+04 1.87921e+02 3.46606e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60713e+04 -2.43161e+03 -2.59268e+05 6.25695e+02 -1.44131e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47740e+04 -8.93569e+04 1.15530e+06 2.93182e+02 -1.33378e+02 Constr. rmsd 2.88358e-06 DD step 32675999 vol min/aver 0.333 load imb.: force 11.8% pme mesh/force 1.033 Step Time 32676000 65352.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61926e+03 2.44282e+04 1.78444e+04 1.89502e+02 3.35110e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57559e+04 -2.01451e+03 -2.59419e+05 6.53303e+02 -1.44592e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50136e+04 -8.95788e+04 1.15535e+06 2.94464e+02 -7.09437e+02 Constr. rmsd 3.04529e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32676999 vol min/aver 0.350! load imb.: force 9.7% pme mesh/force 1.058 Step Time 32677000 65354.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43191e+03 2.43872e+04 1.81308e+04 1.80908e+02 3.45011e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57898e+04 -1.66528e+03 -2.59827e+05 5.98057e+02 -1.44524e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54962e+04 -8.90276e+04 1.15531e+06 2.97048e+02 3.15985e+02 Constr. rmsd 2.93380e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32677999 vol min/aver 0.344! load imb.: force 16.1% pme mesh/force 1.078 Step Time 32678000 65356.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42269e+03 2.41209e+04 1.81140e+04 1.86130e+02 3.40492e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59574e+04 -2.16565e+03 -2.59213e+05 5.98957e+02 -1.44574e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49281e+04 -8.96455e+04 1.15545e+06 2.94007e+02 3.31747e+02 Constr. rmsd 2.98503e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32678999 vol min/aver 0.356! load imb.: force 9.4% pme mesh/force 1.065 Step Time 32679000 65358.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70077e+03 2.39884e+04 1.81784e+04 1.73541e+02 3.41493e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60887e+04 -2.48208e+03 -2.58710e+05 5.94701e+02 -1.44052e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50727e+04 -8.89795e+04 1.15532e+06 2.94781e+02 -5.44114e+02 Constr. rmsd 2.96392e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32679999 vol min/aver 0.331! load imb.: force 14.7% pme mesh/force 1.036 Step Time 32680000 65360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38766e+03 2.43231e+04 1.80151e+04 1.84004e+02 3.40029e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62379e+04 -1.63631e+03 -2.60462e+05 6.07355e+02 -1.44943e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51162e+04 -8.98268e+04 1.15528e+06 2.95014e+02 2.42487e+02 Constr. rmsd 3.03051e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32680999 vol min/aver 0.341! load imb.: force 10.4% pme mesh/force 1.065 Step Time 32681000 65362.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59581e+03 2.44579e+04 1.81630e+04 1.99178e+02 3.29828e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59837e+04 -2.23396e+03 -2.59328e+05 6.39100e+02 -1.44225e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55967e+04 -8.86287e+04 1.15543e+06 2.97586e+02 -1.81084e+01 Constr. rmsd 3.05468e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32681999 vol min/aver 0.356! load imb.: force 11.6% pme mesh/force 1.084 Step Time 32682000 65364.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60494e+03 2.44721e+04 1.80692e+04 1.83136e+02 3.43753e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61078e+04 -2.25105e+03 -2.59390e+05 6.21463e+02 -1.44145e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58945e+04 -8.82507e+04 1.15546e+06 2.99179e+02 5.44891e-01 Constr. rmsd 3.13298e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32682999 vol min/aver 0.326! load imb.: force 12.7% pme mesh/force 1.043 Step Time 32683000 65366.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53795e+03 2.45367e+04 1.80681e+04 2.22886e+02 3.42303e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64733e+04 -2.79411e+03 -2.58640e+05 6.07847e+02 -1.43564e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57857e+04 -8.77783e+04 1.15558e+06 2.98597e+02 -8.83687e+01 Constr. rmsd 2.94877e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32683999 vol min/aver 0.330! load imb.: force 9.6% pme mesh/force 1.051 Step Time 32684000 65368.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45471e+03 2.39560e+04 1.79347e+04 1.76096e+02 3.49133e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66284e+04 -2.14939e+03 -2.59655e+05 6.71015e+02 -1.44492e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51939e+04 -8.92978e+04 1.15561e+06 2.95429e+02 3.95393e+02 Constr. rmsd 2.93114e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32684999 vol min/aver 0.323! load imb.: force 12.1% pme mesh/force 1.026 Step Time 32685000 65370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41962e+03 2.42501e+04 1.79951e+04 1.75847e+02 3.45931e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63240e+04 -2.32925e+03 -2.59013e+05 6.43878e+02 -1.44075e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58400e+04 -8.82346e+04 1.15549e+06 2.98888e+02 -1.84040e+01 Constr. rmsd 3.11109e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32685999 vol min/aver 0.340! load imb.: force 11.9% pme mesh/force 1.111 Step Time 32686000 65372.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58540e+03 2.41553e+04 1.80078e+04 2.08298e+02 3.41877e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62807e+04 -2.40214e+03 -2.59279e+05 5.99579e+02 -1.44426e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62040e+04 -8.82217e+04 1.15551e+06 3.00836e+02 -3.68405e+01 Constr. rmsd 3.00281e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32686999 vol min/aver 0.353! load imb.: force 10.1% pme mesh/force 1.098 Step Time 32687000 65374.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43361e+03 2.45783e+04 1.80974e+04 1.91033e+02 3.44551e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64951e+04 -2.34092e+03 -2.59120e+05 6.52993e+02 -1.43567e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52771e+04 -8.82903e+04 1.15551e+06 2.95875e+02 5.85425e+01 Constr. rmsd 2.96912e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32687999 vol min/aver 0.346! load imb.: force 11.2% pme mesh/force 1.116 Step Time 32688000 65376.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57782e+03 2.46718e+04 1.79736e+04 1.77622e+02 3.39057e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66409e+04 -2.40725e+03 -2.59181e+05 5.81586e+02 -1.43575e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53387e+04 -8.82358e+04 1.15564e+06 2.96205e+02 -4.31775e+02 Constr. rmsd 3.11504e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32688999 vol min/aver 0.347! load imb.: force 8.9% pme mesh/force 1.095 Step Time 32689000 65378.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52715e+03 2.38353e+04 1.79835e+04 1.80169e+02 3.50956e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65196e+04 -1.09346e+03 -2.60292e+05 6.23874e+02 -1.44207e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52760e+04 -8.89306e+04 1.15551e+06 2.95869e+02 4.83808e+02 Constr. rmsd 3.09222e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32689999 vol min/aver 0.334! load imb.: force 9.8% pme mesh/force 1.100 Step Time 32690000 65380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53842e+03 2.38424e+04 1.81499e+04 1.39522e+02 3.43201e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60177e+04 -1.26730e+03 -2.59600e+05 6.38886e+02 -1.44109e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56628e+04 -8.84459e+04 1.15553e+06 2.97939e+02 3.11849e+02 Constr. rmsd 3.01173e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32690999 vol min/aver 0.347! load imb.: force 12.2% pme mesh/force 1.080 Step Time 32691000 65382.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43500e+03 2.41717e+04 1.80618e+04 1.86721e+02 3.42865e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62135e+04 -1.65095e+03 -2.59777e+05 5.99424e+02 -1.44331e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49104e+04 -8.94209e+04 1.15569e+06 2.93912e+02 9.22633e+01 Constr. rmsd 2.93498e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32691999 vol min/aver 0.338! load imb.: force 9.6% pme mesh/force 1.073 Step Time 32692000 65384.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43108e+03 2.39639e+04 1.82459e+04 1.90674e+02 3.47848e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64610e+04 -2.82270e+03 -2.58861e+05 6.14300e+02 -1.44298e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51978e+04 -8.91003e+04 1.15585e+06 2.95450e+02 2.00823e+02 Constr. rmsd 2.80243e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32692999 vol min/aver 0.319! load imb.: force 11.6% pme mesh/force 1.061 Step Time 32693000 65386.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46489e+03 2.45834e+04 1.81813e+04 1.73599e+02 3.46329e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62611e+04 -2.41992e+03 -2.58408e+05 5.92782e+02 -1.43107e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54013e+04 -8.77059e+04 1.15574e+06 2.96540e+02 3.83664e+02 Constr. rmsd 2.94166e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32693999 vol min/aver 0.335! load imb.: force 11.2% pme mesh/force 1.077 Step Time 32694000 65388.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47069e+03 2.44398e+04 1.81521e+04 1.71630e+02 3.42865e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61852e+04 -2.29269e+03 -2.59310e+05 6.17048e+02 -1.44137e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48939e+04 -8.92434e+04 1.15586e+06 2.93824e+02 2.28109e+02 Constr. rmsd 2.96242e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32694999 vol min/aver 0.337! load imb.: force 11.7% pme mesh/force 1.123 Step Time 32695000 65390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37805e+03 2.44575e+04 1.80441e+04 1.80055e+02 3.40136e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62868e+04 -2.11702e+03 -2.59212e+05 6.20556e+02 -1.43961e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56398e+04 -8.83208e+04 1.15587e+06 2.97816e+02 5.37065e+00 Constr. rmsd 2.99391e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32695999 vol min/aver 0.348! load imb.: force 8.8% pme mesh/force 1.138 Step Time 32696000 65392.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51541e+03 2.42221e+04 1.81887e+04 1.79090e+02 3.47779e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62629e+04 -2.58561e+03 -2.58395e+05 6.12681e+02 -1.43522e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57412e+04 -8.77807e+04 1.15591e+06 2.98359e+02 -1.52349e+02 Constr. rmsd 2.92182e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32696999 vol min/aver 0.337! load imb.: force 12.1% pme mesh/force 1.105 Step Time 32697000 65394.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39035e+03 2.40051e+04 1.81245e+04 2.43526e+02 3.39571e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63115e+04 -2.02236e+03 -2.58733e+05 5.97893e+02 -1.43687e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60187e+04 -8.76680e+04 1.15576e+06 2.99844e+02 1.81714e+01 Constr. rmsd 2.94672e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32697999 vol min/aver 0.327! load imb.: force 10.1% pme mesh/force 1.049 Step Time 32698000 65396.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44803e+03 2.43346e+04 1.81703e+04 1.70843e+02 3.50504e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63276e+04 -2.50903e+03 -2.58330e+05 5.75268e+02 -1.43307e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59096e+04 -8.73975e+04 1.15591e+06 2.99260e+02 3.62440e+02 Constr. rmsd 3.05971e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32698999 vol min/aver 0.329! load imb.: force 10.3% pme mesh/force 1.105 Step Time 32699000 65398.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58053e+03 2.42796e+04 1.80388e+04 2.00745e+02 3.45460e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60833e+04 -2.47331e+03 -2.58786e+05 6.24056e+02 -1.43998e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53019e+04 -8.86958e+04 1.15604e+06 2.96007e+02 -1.84969e+02 Constr. rmsd 3.07317e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32699999 vol min/aver 0.333! load imb.: force 12.3% pme mesh/force 1.041 Step Time 32700000 65400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23228e+03 2.43019e+04 1.81045e+04 1.95617e+02 3.39960e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62376e+04 -2.45366e+03 -2.58429e+05 6.25683e+02 -1.43786e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54015e+04 -8.83841e+04 1.15606e+06 2.96541e+02 1.34654e+02 Constr. rmsd 3.04869e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32700999 vol min/aver 0.330! load imb.: force 11.2% pme mesh/force 1.113 Step Time 32701000 65402.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53745e+03 2.39601e+04 1.80915e+04 1.65290e+02 3.51016e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62684e+04 -1.95751e+03 -2.59379e+05 6.13185e+02 -1.44190e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54108e+04 -8.87795e+04 1.15617e+06 2.96590e+02 -2.16879e+02 Constr. rmsd 2.97864e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32701999 vol min/aver 0.327! load imb.: force 14.4% pme mesh/force 1.060 Step Time 32702000 65404.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51529e+03 2.41741e+04 1.80491e+04 1.84154e+02 3.35528e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62493e+04 -2.57766e+03 -2.58140e+05 6.29044e+02 -1.43561e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47866e+04 -8.87748e+04 1.15604e+06 2.93249e+02 -4.35565e+02 Constr. rmsd 2.94308e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32702999 vol min/aver 0.326! load imb.: force 8.3% pme mesh/force 1.086 Step Time 32703000 65406.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59299e+03 2.44663e+04 1.80409e+04 1.97740e+02 3.35985e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63432e+04 -1.26406e+03 -2.60679e+05 5.85821e+02 -1.44357e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58505e+04 -8.85063e+04 1.15617e+06 2.98944e+02 -4.16462e+02 Constr. rmsd 3.00880e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32703999 vol min/aver 0.332! load imb.: force 10.0% pme mesh/force 1.189 Step Time 32704000 65408.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54971e+03 2.42653e+04 1.80240e+04 2.04979e+02 3.44257e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61715e+04 -2.45369e+03 -2.58601e+05 5.95670e+02 -1.43801e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50666e+04 -8.87344e+04 1.15610e+06 2.94748e+02 -5.81068e+02 Constr. rmsd 2.90613e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32704999 vol min/aver 0.327! load imb.: force 10.6% pme mesh/force 1.129 Step Time 32705000 65410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48739e+03 2.45515e+04 1.80498e+04 1.52028e+02 3.53842e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63252e+04 -2.05451e+03 -2.59134e+05 6.34543e+02 -1.43450e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52591e+04 -8.81905e+04 1.15623e+06 2.95778e+02 2.07815e+02 Constr. rmsd 2.88446e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32705999 vol min/aver 0.322! load imb.: force 10.1% pme mesh/force 1.066 Step Time 32706000 65412.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42299e+03 2.44047e+04 1.79214e+04 2.10318e+02 3.43163e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63197e+04 -2.65711e+03 -2.57810e+05 6.33466e+02 -1.43123e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57566e+04 -8.73664e+04 1.15608e+06 2.98441e+02 -1.75100e+02 Constr. rmsd 2.98955e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32706999 vol min/aver 0.324! load imb.: force 13.6% pme mesh/force 1.073 Step Time 32707000 65414.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51312e+03 2.46221e+04 1.79919e+04 2.14224e+02 3.37790e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63646e+04 -2.19725e+03 -2.58562e+05 6.30506e+02 -1.43045e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60284e+04 -8.70168e+04 1.15626e+06 2.99896e+02 -1.83529e+02 Constr. rmsd 3.00698e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32707999 vol min/aver 0.320! load imb.: force 11.1% pme mesh/force 1.088 Step Time 32708000 65416.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64653e+03 2.40840e+04 1.81826e+04 1.72078e+02 3.49317e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62574e+04 -2.47001e+03 -2.58159e+05 6.41022e+02 -1.43152e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54146e+04 -8.77374e+04 1.15631e+06 2.96611e+02 -1.02833e+02 Constr. rmsd 2.96169e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32708999 vol min/aver 0.308! load imb.: force 10.6% pme mesh/force 1.072 Step Time 32709000 65418.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50567e+03 2.41500e+04 1.79687e+04 1.86694e+02 3.45984e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63287e+04 -2.39973e+03 -2.58469e+05 6.31055e+02 -1.43638e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52444e+04 -8.83939e+04 1.15628e+06 2.95700e+02 5.56574e+02 Constr. rmsd 3.19443e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32709999 vol min/aver 0.336! load imb.: force 9.8% pme mesh/force 1.115 Step Time 32710000 65420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51200e+03 2.42612e+04 1.80896e+04 1.50636e+02 3.51122e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63100e+04 -2.55375e+03 -2.58715e+05 6.24499e+02 -1.43809e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62264e+04 -8.75830e+04 1.15634e+06 3.00956e+02 -1.80613e+02 Constr. rmsd 3.14554e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32710999 vol min/aver 0.323! load imb.: force 11.4% pme mesh/force 1.065 Step Time 32711000 65422.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60232e+03 2.43474e+04 1.82275e+04 1.96852e+02 3.49073e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61843e+04 -2.19485e+03 -2.58597e+05 5.75111e+02 -1.43167e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57612e+04 -8.74060e+04 1.15631e+06 2.98466e+02 -3.14507e+02 Constr. rmsd 3.02932e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32711999 vol min/aver 0.339! load imb.: force 10.2% pme mesh/force 1.094 Step Time 32712000 65424.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39990e+03 2.44245e+04 1.80212e+04 1.90261e+02 3.39619e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60341e+04 -2.79221e+03 -2.58444e+05 6.57615e+02 -1.44113e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60427e+04 -8.80698e+04 1.15652e+06 2.99973e+02 -1.78910e+02 Constr. rmsd 3.05613e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32712999 vol min/aver 0.341! load imb.: force 9.1% pme mesh/force 1.072 Step Time 32713000 65426.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46651e+03 2.40111e+04 1.79523e+04 1.62106e+02 3.40058e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61303e+04 -1.92162e+03 -2.59653e+05 6.35140e+02 -1.44817e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51197e+04 -8.96970e+04 1.15651e+06 2.95032e+02 -1.21983e+02 Constr. rmsd 2.91909e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32713999 vol min/aver 0.322! load imb.: force 9.1% pme mesh/force 1.052 Step Time 32714000 65428.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35485e+03 2.44829e+04 1.80517e+04 1.50888e+02 3.39861e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60433e+04 -2.15109e+03 -2.59289e+05 6.53032e+02 -1.44304e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53839e+04 -8.89203e+04 1.15649e+06 2.96447e+02 2.23755e+01 Constr. rmsd 3.07312e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32714999 vol min/aver 0.328! load imb.: force 11.2% pme mesh/force 1.064 Step Time 32715000 65430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57329e+03 2.44652e+04 1.78707e+04 2.01659e+02 3.45285e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63888e+04 -1.94616e+03 -2.59371e+05 5.97886e+02 -1.43767e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57117e+04 -8.80551e+04 1.15653e+06 2.98201e+02 -1.47191e+02 Constr. rmsd 3.02823e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32715999 vol min/aver 0.335! load imb.: force 10.2% pme mesh/force 1.058 Step Time 32716000 65432.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50900e+03 2.42288e+04 1.80388e+04 1.80860e+02 3.41957e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60769e+04 -1.60917e+03 -2.59537e+05 6.40225e+02 -1.44052e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57501e+04 -8.83018e+04 1.15654e+06 2.98406e+02 4.03480e+02 Constr. rmsd 3.00888e-06 DD step 32716999 vol min/aver 0.327 load imb.: force 10.6% pme mesh/force 1.086 Step Time 32717000 65434.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36796e+03 2.41201e+04 1.79326e+04 1.84457e+02 3.47977e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59769e+04 -1.98306e+03 -2.58779e+05 5.93769e+02 -1.44106e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48090e+04 -8.92970e+04 1.15636e+06 2.93369e+02 3.02955e+01 Constr. rmsd 3.01572e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32717999 vol min/aver 0.333! load imb.: force 12.4% pme mesh/force 1.097 Step Time 32718000 65436.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46144e+03 2.39755e+04 1.79548e+04 1.66625e+02 3.51804e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62180e+04 -2.38557e+03 -2.58776e+05 6.09932e+02 -1.44257e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45662e+04 -8.96910e+04 1.15659e+06 2.92070e+02 -9.28281e+01 Constr. rmsd 3.04589e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32718999 vol min/aver 0.354! load imb.: force 8.4% pme mesh/force 1.052 Step Time 32719000 65438.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47015e+03 2.40842e+04 1.78635e+04 1.78142e+02 3.38414e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60839e+04 -1.98938e+03 -2.58317e+05 6.64509e+02 -1.43578e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60287e+04 -8.75494e+04 1.15658e+06 2.99898e+02 -4.81151e+02 Constr. rmsd 2.98870e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32719999 vol min/aver 0.331! load imb.: force 11.7% pme mesh/force 1.067 Step Time 32720000 65440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69923e+03 2.41501e+04 1.80176e+04 1.84624e+02 3.48441e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62045e+04 -1.57428e+03 -2.59496e+05 6.04278e+02 -1.43726e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58003e+04 -8.79255e+04 1.15677e+06 2.98675e+02 3.05799e+02 Constr. rmsd 2.97711e-06 DD step 32720999 vol min/aver 0.347 load imb.: force 10.8% pme mesh/force 1.132 Step Time 32721000 65442.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44746e+03 2.47060e+04 1.79250e+04 2.20162e+02 3.43684e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59403e+04 -2.54068e+03 -2.58625e+05 6.48973e+02 -1.43841e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50725e+04 -8.87687e+04 1.15669e+06 2.94779e+02 -1.06078e+02 Constr. rmsd 3.06082e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32721999 vol min/aver 0.338! load imb.: force 9.9% pme mesh/force 1.084 Step Time 32722000 65444.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62920e+03 2.45176e+04 1.79930e+04 2.18137e+02 3.43578e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61526e+04 -2.46056e+03 -2.58332e+05 6.66932e+02 -1.43179e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59879e+04 -8.71915e+04 1.15665e+06 2.99680e+02 -7.89175e+02 Constr. rmsd 2.92835e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32722999 vol min/aver 0.360! load imb.: force 10.5% pme mesh/force 1.083 Step Time 32723000 65446.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53794e+03 2.44611e+04 1.78912e+04 1.71875e+02 3.37467e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58089e+04 -2.54213e+03 -2.57697e+05 6.28600e+02 -1.43365e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55470e+04 -8.78177e+04 1.15678e+06 2.97319e+02 -2.20904e+02 Constr. rmsd 3.06994e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32723999 vol min/aver 0.346! load imb.: force 10.8% pme mesh/force 1.078 Step Time 32724000 65448.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54282e+03 2.44293e+04 1.81386e+04 1.82465e+02 3.50520e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61593e+04 -2.51543e+03 -2.58624e+05 6.75183e+02 -1.43507e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51934e+04 -8.83134e+04 1.15692e+06 2.95427e+02 -6.61444e+01 Constr. rmsd 3.07095e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32724999 vol min/aver 0.339! load imb.: force 12.0% pme mesh/force 1.087 Step Time 32725000 65450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57239e+03 2.43822e+04 1.79801e+04 1.68812e+02 3.50428e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60056e+04 -1.72292e+03 -2.59583e+05 6.33508e+02 -1.44059e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54194e+04 -8.86400e+04 1.15701e+06 2.96636e+02 3.17597e+02 Constr. rmsd 3.08705e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32725999 vol min/aver 0.339! load imb.: force 10.6% pme mesh/force 1.127 Step Time 32726000 65452.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70734e+03 2.46905e+04 1.81112e+04 2.05329e+02 3.41759e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60322e+04 -1.91875e+03 -2.59139e+05 6.48276e+02 -1.43245e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56055e+04 -8.76399e+04 1.15709e+06 2.97633e+02 5.61734e+02 Constr. rmsd 3.04340e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32726999 vol min/aver 0.346! load imb.: force 10.1% pme mesh/force 1.053 Step Time 32727000 65454.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50938e+03 2.44809e+04 1.80224e+04 1.73962e+02 3.42272e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62725e+04 -2.77834e+03 -2.57716e+05 6.24421e+02 -1.42988e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60494e+04 -8.69388e+04 1.15714e+06 3.00009e+02 -1.71633e+02 Constr. rmsd 3.15813e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32727999 vol min/aver 0.337! load imb.: force 19.4% pme mesh/force 1.020 Step Time 32728000 65456.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61976e+03 2.44348e+04 1.78147e+04 1.86736e+02 3.34303e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63591e+04 -1.97774e+03 -2.58596e+05 6.44116e+02 -1.43171e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53897e+04 -8.77815e+04 1.15715e+06 2.96478e+02 3.72292e+01 Constr. rmsd 3.15074e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32728999 vol min/aver 0.297! load imb.: force 14.9% pme mesh/force 1.053 Step Time 32729000 65458.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53102e+03 2.42786e+04 1.79043e+04 1.64919e+02 3.46114e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62023e+04 -2.49738e+03 -2.59289e+05 6.56888e+02 -1.44587e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54221e+04 -8.91650e+04 1.15716e+06 2.96651e+02 -1.32191e+02 Constr. rmsd 2.93130e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32729999 vol min/aver 0.303! load imb.: force 17.6% pme mesh/force 1.052 Step Time 32730000 65460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49039e+03 2.42966e+04 1.78948e+04 1.70323e+02 3.43584e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61722e+04 -2.41732e+03 -2.58438e+05 6.84331e+02 -1.43711e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52066e+04 -8.85046e+04 1.15694e+06 2.95497e+02 -1.32712e+02 Constr. rmsd 2.95142e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32730999 vol min/aver 0.326! load imb.: force 11.1% pme mesh/force 1.122 Step Time 32731000 65462.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50785e+03 2.42085e+04 1.78774e+04 1.72188e+02 3.39743e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60448e+04 -2.03687e+03 -2.59195e+05 6.29799e+02 -1.44394e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50227e+04 -8.93714e+04 1.15701e+06 2.94513e+02 -2.42430e+02 Constr. rmsd 2.82826e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32731999 vol min/aver 0.333! load imb.: force 11.1% pme mesh/force 1.080 Step Time 32732000 65464.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46457e+03 2.46124e+04 1.78023e+04 1.72861e+02 3.37072e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60396e+04 -2.13015e+03 -2.58934e+05 6.39013e+02 -1.43963e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53855e+04 -8.85774e+04 1.15707e+06 2.96455e+02 -2.94753e+02 Constr. rmsd 3.02056e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32732999 vol min/aver 0.324! load imb.: force 10.9% pme mesh/force 1.050 Step Time 32733000 65466.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43967e+03 2.43791e+04 1.81310e+04 2.12273e+02 3.46022e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60373e+04 -1.46791e+03 -2.59539e+05 6.22661e+02 -1.43725e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55028e+04 -8.82223e+04 1.15708e+06 2.97083e+02 3.33341e+02 Constr. rmsd 2.98050e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32733999 vol min/aver 0.305! load imb.: force 10.0% pme mesh/force 1.126 Step Time 32734000 65468.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45152e+03 2.43582e+04 1.79399e+04 1.89528e+02 3.51305e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62066e+04 -1.74810e+03 -2.59553e+05 6.38218e+02 -1.44004e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53229e+04 -8.86808e+04 1.15715e+06 2.96120e+02 5.00423e+02 Constr. rmsd 2.90430e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32734999 vol min/aver 0.347! load imb.: force 9.8% pme mesh/force 1.069 Step Time 32735000 65470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52128e+03 2.43275e+04 1.80476e+04 1.75324e+02 3.47096e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60991e+04 -2.29613e+03 -2.58650e+05 5.87860e+02 -1.43716e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54882e+04 -8.82278e+04 1.15724e+06 2.97005e+02 -1.77284e+01 Constr. rmsd 2.99368e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32735999 vol min/aver 0.326! load imb.: force 10.2% pme mesh/force 1.073 Step Time 32736000 65472.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44908e+03 2.42344e+04 1.80860e+04 1.93371e+02 3.56105e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62905e+04 -1.85627e+03 -2.59458e+05 6.14945e+02 -1.43885e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56334e+04 -8.82515e+04 1.15738e+06 2.97782e+02 -8.10596e+01 Constr. rmsd 2.95247e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32736999 vol min/aver 0.311! load imb.: force 12.1% pme mesh/force 1.046 Step Time 32737000 65474.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40232e+03 2.44810e+04 1.80502e+04 2.12293e+02 3.57607e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63315e+04 -2.44191e+03 -2.58415e+05 6.21730e+02 -1.43181e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62696e+04 -8.69118e+04 1.15742e+06 3.01187e+02 3.51447e+02 Constr. rmsd 3.15233e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32737999 vol min/aver 0.332! load imb.: force 14.2% pme mesh/force 1.040 Step Time 32738000 65476.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50887e+03 2.47337e+04 1.81246e+04 2.06596e+02 3.43175e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61921e+04 -2.00050e+03 -2.59544e+05 6.21074e+02 -1.43726e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55534e+04 -8.81729e+04 1.15742e+06 2.97354e+02 -2.53228e+02 Constr. rmsd 2.98912e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32738999 vol min/aver 0.307! load imb.: force 10.2% pme mesh/force 1.112 Step Time 32739000 65478.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44175e+03 2.49634e+04 1.80435e+04 1.93057e+02 3.42248e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60654e+04 -2.78747e+03 -2.57888e+05 6.50011e+02 -1.42896e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50263e+04 -8.78698e+04 1.15752e+06 2.94532e+02 -3.19640e+02 Constr. rmsd 2.95413e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32739999 vol min/aver 0.344! load imb.: force 10.2% pme mesh/force 1.074 Step Time 32740000 65480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36504e+03 2.40602e+04 1.82045e+04 2.22411e+02 3.55712e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62561e+04 -2.34036e+03 -2.59725e+05 5.97261e+02 -1.44803e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48251e+04 -8.99779e+04 1.15761e+06 2.93455e+02 2.66988e+02 Constr. rmsd 2.99162e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32740999 vol min/aver 0.337! load imb.: force 9.7% pme mesh/force 1.064 Step Time 32741000 65482.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45455e+03 2.44763e+04 1.80961e+04 1.69475e+02 3.41652e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60927e+04 -2.18903e+03 -2.59608e+05 6.21148e+02 -1.44471e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46837e+04 -8.97869e+04 1.15782e+06 2.92699e+02 -2.77007e+02 Constr. rmsd 3.07441e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32741999 vol min/aver 0.319! load imb.: force 17.4% pme mesh/force 1.031 Step Time 32742000 65484.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48590e+03 2.41546e+04 1.79493e+04 1.74658e+02 3.39236e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60885e+04 -1.90942e+03 -2.59824e+05 5.62338e+02 -1.44925e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50785e+04 -8.98469e+04 1.15776e+06 2.94812e+02 1.56231e+02 Constr. rmsd 2.96413e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32742999 vol min/aver 0.335! load imb.: force 7.1% pme mesh/force 1.084 Step Time 32743000 65486.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44829e+03 2.43645e+04 1.78868e+04 2.05061e+02 3.44804e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61741e+04 -1.86176e+03 -2.59897e+05 6.58562e+02 -1.44573e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54786e+04 -8.90949e+04 1.15790e+06 2.96953e+02 1.87273e+02 Constr. rmsd 3.00127e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32743999 vol min/aver 0.317! load imb.: force 8.9% pme mesh/force 1.075 Step Time 32744000 65488.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57371e+03 2.43252e+04 1.80987e+04 2.05580e+02 3.34024e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63558e+04 -1.88668e+03 -2.60348e+05 6.17622e+02 -1.44718e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51559e+04 -8.95624e+04 1.15786e+06 2.95226e+02 -2.17877e+02 Constr. rmsd 2.92984e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32744999 vol min/aver 0.335! load imb.: force 11.4% pme mesh/force 1.066 Step Time 32745000 65490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60427e+03 2.44799e+04 1.79115e+04 1.70592e+02 3.39810e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63646e+04 -2.27212e+03 -2.59549e+05 6.01861e+02 -1.44290e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50901e+04 -8.91998e+04 1.15782e+06 2.94874e+02 -2.03713e+02 Constr. rmsd 3.03430e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32745999 vol min/aver 0.348! load imb.: force 10.6% pme mesh/force 1.094 Step Time 32746000 65492.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50038e+03 2.43168e+04 1.80124e+04 1.70662e+02 3.36617e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62133e+04 -2.09460e+03 -2.59847e+05 5.86317e+02 -1.44776e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54401e+04 -8.93357e+04 1.15783e+06 2.96748e+02 -3.28145e+02 Constr. rmsd 3.01197e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32746999 vol min/aver 0.350! load imb.: force 10.7% pme mesh/force 1.072 Step Time 32747000 65494.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43725e+03 2.42055e+04 1.80467e+04 2.04463e+02 3.46395e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63933e+04 -2.07187e+03 -2.59879e+05 6.68326e+02 -1.44531e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50036e+04 -8.95278e+04 1.15792e+06 2.94411e+02 1.62632e+02 Constr. rmsd 2.99944e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32747999 vol min/aver 0.333! load imb.: force 9.8% pme mesh/force 1.076 Step Time 32748000 65496.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50281e+03 2.43366e+04 1.80471e+04 1.57515e+02 3.33385e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61647e+04 -2.57557e+03 -2.59355e+05 5.96197e+02 -1.44791e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44696e+04 -9.03218e+04 1.15793e+06 2.91552e+02 -5.91129e+02 Constr. rmsd 3.01553e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32748999 vol min/aver 0.342! load imb.: force 9.6% pme mesh/force 1.103 Step Time 32749000 65498.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70156e+03 2.45113e+04 1.78983e+04 2.04422e+02 3.42827e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62520e+04 -3.00906e+03 -2.57938e+05 5.95218e+02 -1.43356e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56932e+04 -8.76628e+04 1.15798e+06 2.98102e+02 -2.08462e+02 Constr. rmsd 3.04104e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32749999 vol min/aver 0.342! load imb.: force 8.3% pme mesh/force 1.116 Step Time 32750000 65500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63683e+03 2.43783e+04 1.79656e+04 1.78331e+02 3.46856e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61898e+04 -2.48171e+03 -2.57856e+05 6.42009e+02 -1.42878e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58614e+04 -8.70165e+04 1.15793e+06 2.99002e+02 1.28162e+02 Constr. rmsd 3.11290e-06 DD step 32750999 vol min/aver 0.339 load imb.: force 10.8% pme mesh/force 1.106 Step Time 32751000 65502.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46581e+03 2.41705e+04 1.81160e+04 2.02224e+02 3.61259e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62883e+04 -1.92893e+03 -2.59603e+05 6.18837e+02 -1.44058e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46412e+04 -8.94168e+04 1.15804e+06 2.92471e+02 5.83663e+02 Constr. rmsd 2.96839e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32751999 vol min/aver 0.327! load imb.: force 8.1% pme mesh/force 1.124 Step Time 32752000 65504.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59013e+03 2.43925e+04 1.80220e+04 1.39288e+02 3.35962e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61038e+04 -2.71426e+03 -2.59003e+05 6.34306e+02 -1.44476e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55532e+04 -8.89226e+04 1.15805e+06 2.97353e+02 -2.63781e+02 Constr. rmsd 2.98302e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32752999 vol min/aver 0.312! load imb.: force 9.0% pme mesh/force 1.107 Step Time 32753000 65506.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42595e+03 2.46739e+04 1.79233e+04 1.58588e+02 3.46015e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61458e+04 -2.48251e+03 -2.58291e+05 6.08443e+02 -1.43377e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54013e+04 -8.79759e+04 1.15798e+06 2.96540e+02 -1.34988e+02 Constr. rmsd 3.03860e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32753999 vol min/aver 0.306! load imb.: force 11.9% pme mesh/force 1.118 Step Time 32754000 65508.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56251e+03 2.44580e+04 1.79298e+04 1.88645e+02 3.46260e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62046e+04 -2.35790e+03 -2.58887e+05 6.71381e+02 -1.43767e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56934e+04 -8.80738e+04 1.15800e+06 2.98103e+02 -1.82425e+02 Constr. rmsd 2.96588e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32754999 vol min/aver 0.332! load imb.: force 12.9% pme mesh/force 1.087 Step Time 32755000 65510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45756e+03 2.46106e+04 1.79680e+04 1.93529e+02 3.52893e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62002e+04 -1.54286e+03 -2.59685e+05 6.05882e+02 -1.43663e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54478e+04 -8.82155e+04 1.15812e+06 2.96789e+02 4.40712e+02 Constr. rmsd 3.00157e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32755999 vol min/aver 0.314! load imb.: force 9.8% pme mesh/force 1.096 Step Time 32756000 65512.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53220e+03 2.44651e+04 1.79351e+04 1.75153e+02 3.51554e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60221e+04 -1.30882e+03 -2.59431e+05 6.08444e+02 -1.43486e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57236e+04 -8.77623e+04 1.15811e+06 2.98264e+02 5.72357e+02 Constr. rmsd 2.95540e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32756999 vol min/aver 0.307! load imb.: force 11.8% pme mesh/force 1.070 Step Time 32757000 65514.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70375e+03 2.48615e+04 1.80318e+04 1.86938e+02 3.42128e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59208e+04 -2.94434e+03 -2.57564e+05 6.04415e+02 -1.42778e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58670e+04 -8.69113e+04 1.15809e+06 2.99032e+02 -2.45423e+02 Constr. rmsd 2.89897e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32757999 vol min/aver 0.306! load imb.: force 9.7% pme mesh/force 1.103 Step Time 32758000 65516.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41580e+03 2.43598e+04 1.78195e+04 1.78574e+02 3.40124e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63255e+04 -1.97636e+03 -2.59253e+05 6.48938e+02 -1.44080e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53792e+04 -8.87005e+04 1.15817e+06 2.96422e+02 -4.36982e+01 Constr. rmsd 2.87917e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32758999 vol min/aver 0.309! load imb.: force 11.1% pme mesh/force 1.109 Step Time 32759000 65518.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49686e+03 2.44394e+04 1.79507e+04 2.25750e+02 3.42991e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62494e+04 -1.77835e+03 -2.60456e+05 6.33516e+02 -1.44809e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52243e+04 -8.95849e+04 1.15828e+06 2.95592e+02 1.27351e+02 Constr. rmsd 2.96210e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32759999 vol min/aver 0.338! load imb.: force 9.8% pme mesh/force 1.047 Step Time 32760000 65520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47289e+03 2.42731e+04 1.78934e+04 1.84907e+02 3.41676e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60663e+04 -2.13564e+03 -2.58855e+05 6.82872e+02 -1.44000e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54088e+04 -8.85915e+04 1.15831e+06 2.96580e+02 -1.70741e+02 Constr. rmsd 3.17066e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32760999 vol min/aver 0.307! load imb.: force 10.8% pme mesh/force 1.091 Step Time 32761000 65522.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37541e+03 2.42284e+04 1.78329e+04 1.68811e+02 3.38168e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61227e+04 -2.61914e+03 -2.58574e+05 6.43328e+02 -1.44440e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55618e+04 -8.88783e+04 1.15825e+06 2.97399e+02 -5.49648e+02 Constr. rmsd 2.97112e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32761999 vol min/aver 0.309! load imb.: force 10.4% pme mesh/force 1.105 Step Time 32762000 65524.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47131e+03 2.43168e+04 1.78049e+04 2.00481e+02 3.44941e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62620e+04 -1.99154e+03 -2.59389e+05 6.31589e+02 -1.44244e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49566e+04 -8.92872e+04 1.15833e+06 2.94159e+02 -1.22737e+02 Constr. rmsd 3.05142e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32762999 vol min/aver 0.314! load imb.: force 9.7% pme mesh/force 1.102 Step Time 32763000 65526.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34664e+03 2.49285e+04 1.78182e+04 1.72963e+02 3.45421e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64085e+04 -1.76771e+03 -2.59353e+05 6.45890e+02 -1.43346e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.65472e+04 -8.67989e+04 1.15833e+06 3.02673e+02 1.79141e+02 Constr. rmsd 3.10795e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32763999 vol min/aver 0.289! load imb.: force 9.5% pme mesh/force 1.083 Step Time 32764000 65528.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62724e+03 2.46585e+04 1.80291e+04 1.78083e+02 3.48257e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61864e+04 -1.78451e+03 -2.59519e+05 5.93981e+02 -1.43548e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59990e+04 -8.75486e+04 1.15844e+06 2.99739e+02 2.71244e+01 Constr. rmsd 3.03341e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32764999 vol min/aver 0.299! load imb.: force 10.0% pme mesh/force 1.101 Step Time 32765000 65530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42461e+03 2.40194e+04 1.79972e+04 1.67134e+02 3.41533e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63211e+04 -1.78709e+03 -2.59688e+05 5.84479e+02 -1.44546e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49224e+04 -8.96238e+04 1.15854e+06 2.93976e+02 -1.72055e+02 Constr. rmsd 3.05399e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32765999 vol min/aver 0.275! load imb.: force 11.0% pme mesh/force 1.075 Step Time 32766000 65532.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59612e+03 2.43126e+04 1.79633e+04 1.83424e+02 3.52703e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61381e+04 -2.39673e+03 -2.59162e+05 5.99575e+02 -1.44238e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49867e+04 -8.92518e+04 1.15882e+06 2.94320e+02 -1.12484e+02 Constr. rmsd 2.95588e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32766999 vol min/aver 0.278! load imb.: force 9.2% pme mesh/force 1.081 Step Time 32767000 65534.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33568e+03 2.40902e+04 1.79348e+04 1.80552e+02 3.47495e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60619e+04 -2.23312e+03 -2.59350e+05 6.23741e+02 -1.44881e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55885e+04 -8.92929e+04 1.15881e+06 2.97542e+02 2.75702e+02 Constr. rmsd 2.93190e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32767999 vol min/aver 0.279! load imb.: force 12.1% pme mesh/force 1.089 Step Time 32768000 65536.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51882e+03 2.45380e+04 1.80820e+04 1.85930e+02 3.35525e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58408e+04 -1.28914e+03 -2.60000e+05 6.15558e+02 -1.44153e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47840e+04 -8.93688e+04 1.15889e+06 2.93235e+02 -1.86167e+02 Constr. rmsd 2.94428e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32768999 vol min/aver 0.292! load imb.: force 11.6% pme mesh/force 1.075 Step Time 32769000 65538.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34992e+03 2.41551e+04 1.78786e+04 2.08887e+02 3.53085e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63342e+04 -2.18024e+03 -2.59169e+05 5.87942e+02 -1.44304e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50633e+04 -8.92407e+04 1.15873e+06 2.94730e+02 1.75619e+01 Constr. rmsd 2.97083e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32769999 vol min/aver 0.304! load imb.: force 13.8% pme mesh/force 1.030 Step Time 32770000 65540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61503e+03 2.44890e+04 1.79467e+04 1.99469e+02 3.29523e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59782e+04 -2.14700e+03 -2.59130e+05 5.99853e+02 -1.44153e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49472e+04 -8.92058e+04 1.15879e+06 2.94109e+02 -1.72257e+02 Constr. rmsd 2.95421e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32770999 vol min/aver 0.292! load imb.: force 10.6% pme mesh/force 1.116 Step Time 32771000 65542.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43602e+03 2.44633e+04 1.79751e+04 1.92987e+02 3.51046e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62571e+04 -1.30416e+03 -2.60049e+05 6.33950e+02 -1.43884e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57236e+04 -8.81606e+04 1.15890e+06 2.98265e+02 6.79290e+02 Constr. rmsd 3.11426e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32771999 vol min/aver 0.281! load imb.: force 9.7% pme mesh/force 1.126 Step Time 32772000 65544.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45719e+03 2.44411e+04 1.80302e+04 1.85490e+02 3.48367e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61834e+04 -2.09579e+03 -2.59034e+05 6.06912e+02 -1.43741e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55693e+04 -8.81722e+04 1.15884e+06 2.97439e+02 3.58964e+02 Constr. rmsd 3.00888e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32772999 vol min/aver 0.293! load imb.: force 12.3% pme mesh/force 1.087 Step Time 32773000 65546.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52953e+03 2.46134e+04 1.80140e+04 1.83676e+02 3.42581e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59757e+04 -2.94683e+03 -2.58474e+05 6.23788e+02 -1.44055e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61001e+04 -8.79546e+04 1.15869e+06 3.00280e+02 -3.86018e+02 Constr. rmsd 3.02421e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32773999 vol min/aver 0.320! load imb.: force 19.6% pme mesh/force 1.020 Step Time 32774000 65548.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48607e+03 2.42938e+04 1.78249e+04 1.92565e+02 3.51387e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61911e+04 -1.78183e+03 -2.59337e+05 6.17593e+02 -1.43999e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52506e+04 -8.87487e+04 1.15871e+06 2.95733e+02 3.67751e+02 Constr. rmsd 2.90260e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32774999 vol min/aver 0.314! load imb.: force 12.9% pme mesh/force 1.087 Step Time 32775000 65550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30547e+03 2.45533e+04 1.78475e+04 1.66486e+02 3.45020e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61952e+04 -2.36223e+03 -2.59286e+05 6.16835e+02 -1.44514e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56236e+04 -8.88900e+04 1.15871e+06 2.97729e+02 -3.35609e+01 Constr. rmsd 3.01659e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32775999 vol min/aver 0.334! load imb.: force 9.8% pme mesh/force 1.089 Step Time 32776000 65552.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32844e+03 2.42403e+04 1.79776e+04 1.87257e+02 3.44601e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61220e+04 -1.71134e+03 -2.59598e+05 6.12235e+02 -1.44396e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51537e+04 -8.92423e+04 1.15897e+06 2.95214e+02 3.71168e+02 Constr. rmsd 2.97476e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32776999 vol min/aver 0.313! load imb.: force 9.8% pme mesh/force 1.055 Step Time 32777000 65554.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58701e+03 2.41507e+04 1.80083e+04 2.18406e+02 3.50501e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62702e+04 -1.75161e+03 -2.59952e+05 6.62247e+02 -1.44301e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50037e+04 -8.92976e+04 1.15892e+06 2.94411e+02 1.72944e+02 Constr. rmsd 2.97222e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32777999 vol min/aver 0.344! load imb.: force 10.1% pme mesh/force 1.069 Step Time 32778000 65556.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46265e+03 2.41442e+04 1.79805e+04 1.80163e+02 3.44759e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63475e+04 -2.17192e+03 -2.59543e+05 6.14240e+02 -1.44538e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53720e+04 -8.91663e+04 1.15897e+06 2.96383e+02 -1.40398e+02 Constr. rmsd 2.91530e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32778999 vol min/aver 0.366! load imb.: force 12.2% pme mesh/force 1.094 Step Time 32779000 65558.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62125e+03 2.45297e+04 1.80654e+04 1.58404e+02 3.38764e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62866e+04 -1.67083e+03 -2.60058e+05 6.16600e+02 -1.44063e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47956e+04 -8.92675e+04 1.15922e+06 2.93298e+02 1.27096e+02 Constr. rmsd 2.95903e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32779999 vol min/aver 0.342! load imb.: force 11.2% pme mesh/force 1.050 Step Time 32780000 65560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49781e+03 2.44674e+04 1.79659e+04 2.08267e+02 3.31522e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62086e+04 -1.80510e+03 -2.59241e+05 6.25037e+02 -1.43758e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54966e+04 -8.82614e+04 1.15901e+06 2.97050e+02 -3.21721e+01 Constr. rmsd 3.04274e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32780999 vol min/aver 0.295! load imb.: force 11.9% pme mesh/force 1.073 Step Time 32781000 65562.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26632e+03 2.49311e+04 1.78559e+04 1.92170e+02 3.44724e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61012e+04 -2.55738e+03 -2.58307e+05 6.13230e+02 -1.43457e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55343e+04 -8.79232e+04 1.15908e+06 2.97251e+02 -2.59658e+02 Constr. rmsd 3.04945e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32781999 vol min/aver 0.301! load imb.: force 8.1% pme mesh/force 1.090 Step Time 32782000 65564.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40449e+03 2.47366e+04 1.80655e+04 2.27205e+02 3.48010e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63406e+04 -2.12202e+03 -2.58941e+05 6.02347e+02 -1.43206e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47189e+04 -8.84875e+04 1.15908e+06 2.92887e+02 -1.37034e+02 Constr. rmsd 3.14292e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32782999 vol min/aver 0.329! load imb.: force 13.6% pme mesh/force 1.051 Step Time 32783000 65566.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46480e+03 2.43218e+04 1.78171e+04 1.92967e+02 3.38465e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64213e+04 -1.72479e+03 -2.59697e+05 5.96696e+02 -1.44222e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55028e+04 -8.87193e+04 1.15913e+06 2.97083e+02 3.61205e+02 Constr. rmsd 3.10124e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32783999 vol min/aver 0.347! load imb.: force 12.4% pme mesh/force 1.111 Step Time 32784000 65568.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53038e+03 2.40420e+04 1.82450e+04 2.09429e+02 3.48994e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60931e+04 -1.38527e+03 -2.60424e+05 6.08547e+02 -1.44591e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54793e+04 -8.91116e+04 1.15937e+06 2.96957e+02 2.98040e+02 Constr. rmsd 2.92856e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32784999 vol min/aver 0.331! load imb.: force 15.1% pme mesh/force 1.098 Step Time 32785000 65570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51432e+03 2.40354e+04 1.79815e+04 1.47777e+02 3.46569e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62819e+04 -2.09490e+03 -2.60197e+05 6.20636e+02 -1.45244e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52813e+04 -8.99630e+04 1.15945e+06 2.95897e+02 4.12368e+01 Constr. rmsd 2.92162e-06 DD step 32785999 vol min/aver 0.346 load imb.: force 10.6% pme mesh/force 1.069 Step Time 32786000 65572.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36662e+03 2.44236e+04 1.79788e+04 1.81427e+02 3.41193e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64509e+04 -1.63599e+03 -2.60139e+05 6.28907e+02 -1.44333e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58356e+04 -8.84977e+04 1.15951e+06 2.98864e+02 3.68540e+02 Constr. rmsd 3.15347e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32786999 vol min/aver 0.326! load imb.: force 10.2% pme mesh/force 1.075 Step Time 32787000 65574.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48145e+03 2.42922e+04 1.79202e+04 1.59956e+02 3.39639e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62035e+04 -1.88003e+03 -2.59466e+05 6.43246e+02 -1.44249e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52014e+04 -8.90476e+04 1.15949e+06 2.95470e+02 1.19701e+02 Constr. rmsd 3.01144e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32787999 vol min/aver 0.328! load imb.: force 14.8% pme mesh/force 1.135 Step Time 32788000 65576.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65489e+03 2.48826e+04 1.79266e+04 2.02974e+02 3.39486e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61850e+04 -2.25022e+03 -2.59461e+05 6.59612e+02 -1.43804e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50974e+04 -8.87069e+04 1.15952e+06 2.94913e+02 2.01579e+02 Constr. rmsd 2.87748e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32788999 vol min/aver 0.311! load imb.: force 11.3% pme mesh/force 1.057 Step Time 32789000 65578.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57441e+03 2.45637e+04 1.80932e+04 1.66174e+02 3.40805e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60161e+04 -2.64820e+03 -2.59006e+05 6.41199e+02 -1.44191e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59059e+04 -8.82853e+04 1.15959e+06 2.99240e+02 -2.97119e+02 Constr. rmsd 2.99852e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32789999 vol min/aver 0.307! load imb.: force 11.2% pme mesh/force 1.075 Step Time 32790000 65580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57504e+03 2.45026e+04 1.80742e+04 2.22535e+02 3.41717e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62175e+04 -1.29058e+03 -2.60456e+05 6.51698e+02 -1.44085e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61055e+04 -8.79799e+04 1.15961e+06 3.00309e+02 3.56126e+02 Constr. rmsd 3.03680e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32790999 vol min/aver 0.322! load imb.: force 13.5% pme mesh/force 1.080 Step Time 32791000 65582.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37811e+03 2.40759e+04 1.81461e+04 2.24544e+02 3.59450e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64198e+04 -1.89704e+03 -2.59738e+05 6.07814e+02 -1.44188e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52623e+04 -8.89258e+04 1.15951e+06 2.95796e+02 2.73463e+02 Constr. rmsd 3.02276e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32791999 vol min/aver 0.296! load imb.: force 9.1% pme mesh/force 1.067 Step Time 32792000 65584.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52807e+03 2.43864e+04 1.80670e+04 1.89599e+02 3.51898e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63589e+04 -2.18714e+03 -2.59291e+05 6.27740e+02 -1.43802e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52426e+04 -8.85592e+04 1.15950e+06 2.95690e+02 3.96039e+01 Constr. rmsd 2.97847e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32792999 vol min/aver 0.315! load imb.: force 15.6% pme mesh/force 1.072 Step Time 32793000 65586.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52073e+03 2.46219e+04 1.79005e+04 1.81601e+02 3.38686e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60034e+04 -1.94430e+03 -2.59308e+05 5.82026e+02 -1.44055e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61052e+04 -8.79496e+04 1.15958e+06 3.00308e+02 1.52140e+02 Constr. rmsd 2.98412e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32793999 vol min/aver 0.341! load imb.: force 12.1% pme mesh/force 1.099 Step Time 32794000 65588.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57972e+03 2.46002e+04 1.78545e+04 1.76189e+02 3.39646e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64169e+04 -2.41002e+03 -2.58997e+05 6.23373e+02 -1.43759e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55758e+04 -8.81834e+04 1.15956e+06 2.97474e+02 -1.60381e+02 Constr. rmsd 3.00935e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32794999 vol min/aver 0.346! load imb.: force 8.4% pme mesh/force 1.070 Step Time 32795000 65590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66085e+03 2.43950e+04 1.80091e+04 1.77276e+02 3.41063e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61055e+04 -2.33478e+03 -2.58326e+05 5.68797e+02 -1.43334e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48561e+04 -8.84776e+04 1.15960e+06 2.93621e+02 1.22966e+02 Constr. rmsd 3.12926e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32795999 vol min/aver 0.328! load imb.: force 23.9% pme mesh/force 1.005 Step Time 32796000 65592.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41591e+03 2.43255e+04 1.78423e+04 1.94849e+02 3.26177e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60639e+04 -2.61469e+03 -2.58664e+05 6.19747e+02 -1.44555e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48707e+04 -8.96843e+04 1.15954e+06 2.93700e+02 -6.23043e+02 Constr. rmsd 3.11130e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32796999 vol min/aver 0.338! load imb.: force 12.6% pme mesh/force 1.073 Step Time 32797000 65594.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52216e+03 2.47318e+04 1.80423e+04 1.65213e+02 3.37616e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62553e+04 -1.74824e+03 -2.58738e+05 6.18755e+02 -1.42774e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50430e+04 -8.77311e+04 1.15952e+06 2.94622e+02 3.66258e+01 Constr. rmsd 2.90161e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32797999 vol min/aver 0.347! load imb.: force 11.7% pme mesh/force 1.116 Step Time 32798000 65596.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43635e+03 2.43393e+04 1.79902e+04 1.78713e+02 3.49254e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61006e+04 -2.03190e+03 -2.58781e+05 6.09411e+02 -1.43666e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52045e+04 -8.84615e+04 1.15946e+06 2.95486e+02 1.21366e+02 Constr. rmsd 2.97810e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32798999 vol min/aver 0.343! load imb.: force 11.8% pme mesh/force 1.087 Step Time 32799000 65598.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56182e+03 2.41569e+04 1.79951e+04 2.10063e+02 3.56669e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63860e+04 -1.83367e+03 -2.59268e+05 6.32029e+02 -1.43593e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53158e+04 -8.82771e+04 1.15952e+06 2.96082e+02 2.80563e+02 Constr. rmsd 2.97072e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32799999 vol min/aver 0.343! load imb.: force 11.9% pme mesh/force 1.109 Step Time 32800000 65600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33108e+03 2.45568e+04 1.80930e+04 1.84565e+02 3.37479e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60288e+04 -1.77781e+03 -2.59180e+05 6.71752e+02 -1.43717e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52139e+04 -8.85026e+04 1.15971e+06 2.95537e+02 4.79820e+02 Constr. rmsd 2.88570e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32800999 vol min/aver 0.330! load imb.: force 10.5% pme mesh/force 1.065 Step Time 32801000 65602.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36009e+03 2.42305e+04 1.80270e+04 1.58534e+02 3.48637e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63100e+04 -2.64827e+03 -2.58367e+05 6.30334e+02 -1.43812e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55269e+04 -8.82853e+04 1.15979e+06 2.97212e+02 1.82075e+02 Constr. rmsd 3.01578e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32801999 vol min/aver 0.336! load imb.: force 12.5% pme mesh/force 1.098 Step Time 32802000 65604.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61975e+03 2.42180e+04 1.79392e+04 1.95383e+02 3.49330e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62138e+04 -1.89338e+03 -2.58696e+05 6.19793e+02 -1.43291e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51686e+04 -8.81219e+04 1.15969e+06 2.95294e+02 7.85212e+01 Constr. rmsd 2.97360e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32802999 vol min/aver 0.317! load imb.: force 13.4% pme mesh/force 1.085 Step Time 32803000 65606.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46834e+03 2.44622e+04 1.78998e+04 2.28004e+02 3.41484e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60151e+04 -2.39154e+03 -2.58679e+05 6.46759e+02 -1.43936e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54643e+04 -8.84716e+04 1.15975e+06 2.96877e+02 1.64410e+02 Constr. rmsd 3.10324e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32803999 vol min/aver 0.321! load imb.: force 10.9% pme mesh/force 1.091 Step Time 32804000 65608.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70557e+03 2.45102e+04 1.79056e+04 1.88198e+02 3.35424e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60708e+04 -2.19986e+03 -2.58612e+05 6.05613e+02 -1.43471e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48498e+04 -8.86215e+04 1.15983e+06 2.93588e+02 -4.07920e+02 Constr. rmsd 2.92353e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32804999 vol min/aver 0.326! load imb.: force 11.2% pme mesh/force 1.075 Step Time 32805000 65610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46750e+03 2.44066e+04 1.78788e+04 2.03587e+02 3.37007e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61901e+04 -1.29527e+03 -2.60465e+05 5.95177e+02 -1.44648e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50246e+04 -8.96235e+04 1.15988e+06 2.94523e+02 1.38102e+02 Constr. rmsd 2.92257e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32805999 vol min/aver 0.335! load imb.: force 8.8% pme mesh/force 1.080 Step Time 32806000 65612.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58943e+03 2.38457e+04 1.79320e+04 1.72869e+02 3.44204e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64221e+04 -1.70257e+03 -2.60126e+05 6.53016e+02 -1.44771e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54862e+04 -8.92848e+04 1.15990e+06 2.96994e+02 -1.93264e+01 Constr. rmsd 3.07338e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32806999 vol min/aver 0.330! load imb.: force 12.3% pme mesh/force 1.106 Step Time 32807000 65614.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51627e+03 2.43260e+04 1.79291e+04 1.76454e+02 3.36278e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62875e+04 -2.56978e+03 -2.58817e+05 6.34547e+02 -1.44154e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54017e+04 -8.87524e+04 1.15999e+06 2.96542e+02 -4.58344e+02 Constr. rmsd 2.99266e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32807999 vol min/aver 0.359! load imb.: force 9.3% pme mesh/force 1.074 Step Time 32808000 65616.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44233e+03 2.42174e+04 1.78941e+04 1.95084e+02 3.42822e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61777e+04 -2.04964e+03 -2.58783e+05 6.08933e+02 -1.43869e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50630e+04 -8.88063e+04 1.16000e+06 2.94729e+02 2.19073e+02 Constr. rmsd 2.94245e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32808999 vol min/aver 0.352! load imb.: force 10.4% pme mesh/force 1.082 Step Time 32809000 65618.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.73953e+03 2.42769e+04 1.80651e+04 1.64387e+02 3.55237e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63550e+04 -2.64013e+03 -2.58373e+05 6.10336e+02 -1.43249e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49172e+04 -8.83319e+04 1.16015e+06 2.93949e+02 -1.99317e+02 Constr. rmsd 3.09223e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32809999 vol min/aver 0.337! load imb.: force 11.7% pme mesh/force 1.052 Step Time 32810000 65620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51105e+03 2.45033e+04 1.77470e+04 1.95762e+02 3.42023e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64320e+04 -1.90337e+03 -2.59791e+05 6.07144e+02 -1.44278e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59241e+04 -8.83541e+04 1.16010e+06 2.99338e+02 1.69843e+01 Constr. rmsd 3.05181e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32810999 vol min/aver 0.331! load imb.: force 10.4% pme mesh/force 1.049 Step Time 32811000 65622.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46250e+03 2.42312e+04 1.79212e+04 1.57663e+02 3.43095e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63090e+04 -2.19525e+03 -2.59787e+05 5.95217e+02 -1.44874e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51421e+04 -8.97321e+04 1.16030e+06 2.95152e+02 -7.65769e+01 Constr. rmsd 3.02384e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32811999 vol min/aver 0.336! load imb.: force 9.3% pme mesh/force 1.081 Step Time 32812000 65624.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54610e+03 2.41480e+04 1.79108e+04 1.93256e+02 3.45112e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61943e+04 -2.74382e+03 -2.58888e+05 6.54817e+02 -1.44533e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48022e+04 -8.97309e+04 1.16021e+06 2.93333e+02 -4.95031e+01 Constr. rmsd 2.94170e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32812999 vol min/aver 0.333! load imb.: force 9.0% pme mesh/force 1.116 Step Time 32813000 65626.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50027e+03 2.40885e+04 1.78917e+04 1.66997e+02 3.37525e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61958e+04 -2.02542e+03 -2.59016e+05 6.08367e+02 -1.44215e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54867e+04 -8.87284e+04 1.16039e+06 2.96997e+02 4.37438e+02 Constr. rmsd 2.98960e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32813999 vol min/aver 0.307! load imb.: force 9.9% pme mesh/force 1.104 Step Time 32814000 65628.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50303e+03 2.42919e+04 1.80184e+04 2.02092e+02 3.46078e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62048e+04 -1.87577e+03 -2.59609e+05 6.23884e+02 -1.44179e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52528e+04 -8.89266e+04 1.16050e+06 2.95745e+02 9.81919e+01 Constr. rmsd 2.98061e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32814999 vol min/aver 0.316! load imb.: force 11.6% pme mesh/force 1.083 Step Time 32815000 65630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60746e+03 2.40852e+04 1.79164e+04 1.64844e+02 3.43305e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60863e+04 -2.21321e+03 -2.59358e+05 6.05462e+02 -1.44672e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54348e+04 -8.92373e+04 1.16034e+06 2.96719e+02 -4.54604e+02 Constr. rmsd 2.95125e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32815999 vol min/aver 0.316! load imb.: force 14.4% pme mesh/force 1.028 Step Time 32816000 65632.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59692e+03 2.40824e+04 1.81682e+04 1.94352e+02 3.44780e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62110e+04 -2.62264e+03 -2.58889e+05 5.88922e+02 -1.44223e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56320e+04 -8.85905e+04 1.16047e+06 2.97775e+02 -1.41974e+02 Constr. rmsd 3.03117e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32816999 vol min/aver 0.328! load imb.: force 8.9% pme mesh/force 1.065 Step Time 32817000 65634.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36308e+03 2.45378e+04 1.78091e+04 1.69642e+02 3.38648e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62365e+04 -1.39635e+03 -2.60244e+05 6.53515e+02 -1.44484e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49981e+04 -8.94863e+04 1.16045e+06 2.94381e+02 -2.08450e+01 Constr. rmsd 3.00989e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32817999 vol min/aver 0.340! load imb.: force 10.6% pme mesh/force 1.066 Step Time 32818000 65636.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65857e+03 2.42036e+04 1.81023e+04 1.66746e+02 3.42688e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62740e+04 -1.46172e+03 -2.61150e+05 6.15390e+02 -1.45164e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54501e+04 -8.97139e+04 1.16050e+06 2.96801e+02 -1.78569e+02 Constr. rmsd 2.86440e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32818999 vol min/aver 0.338! load imb.: force 10.5% pme mesh/force 1.053 Step Time 32819000 65638.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50182e+03 2.41257e+04 1.79657e+04 1.77444e+02 3.46166e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59722e+04 -1.87585e+03 -2.59887e+05 6.13855e+02 -1.44944e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53264e+04 -8.96179e+04 1.16066e+06 2.96139e+02 -1.35956e+02 Constr. rmsd 3.03514e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32819999 vol min/aver 0.341! load imb.: force 9.5% pme mesh/force 1.099 Step Time 32820000 65640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49329e+03 2.41483e+04 1.80980e+04 1.93569e+02 3.51426e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62433e+04 -2.60331e+03 -2.58905e+05 5.92325e+02 -1.44225e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55396e+04 -8.86857e+04 1.16065e+06 2.97280e+02 1.48458e+02 Constr. rmsd 3.00686e-06 DD step 32820999 vol min/aver 0.295 load imb.: force 10.1% pme mesh/force 1.053 Step Time 32821000 65642.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45564e+03 2.41930e+04 1.80537e+04 1.87897e+02 3.52268e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61715e+04 -3.15224e+03 -2.58085e+05 6.02977e+02 -1.44050e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52779e+04 -8.87723e+04 1.16069e+06 2.95879e+02 5.02136e+02 Constr. rmsd 2.93865e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32821999 vol min/aver 0.313! load imb.: force 8.3% pme mesh/force 1.131 Step Time 32822000 65644.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52034e+03 2.43687e+04 1.79688e+04 2.08130e+02 3.39652e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59928e+04 -2.28226e+03 -2.58751e+05 6.02352e+02 -1.43975e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54561e+04 -8.85192e+04 1.16071e+06 2.96833e+02 -3.21557e+02 Constr. rmsd 3.06181e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32822999 vol min/aver 0.303! load imb.: force 11.4% pme mesh/force 1.117 Step Time 32823000 65646.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62993e+03 2.42886e+04 1.80296e+04 1.69696e+02 3.46178e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65134e+04 -2.34880e+03 -2.58956e+05 6.29861e+02 -1.43582e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57675e+04 -8.78149e+04 1.16077e+06 2.98499e+02 -2.21500e+02 Constr. rmsd 2.93151e-06 DD step 32823999 vol min/aver 0.307 load imb.: force 11.7% pme mesh/force 1.060 Step Time 32824000 65648.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49895e+03 2.47443e+04 1.79752e+04 1.75779e+02 3.38372e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64059e+04 -2.03927e+03 -2.59704e+05 6.27507e+02 -1.43932e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50584e+04 -8.88737e+04 1.16070e+06 2.94704e+02 -3.62878e+02 Constr. rmsd 2.87592e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32824999 vol min/aver 0.329! load imb.: force 8.0% pme mesh/force 1.114 Step Time 32825000 65650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58641e+03 2.41728e+04 1.79008e+04 1.81072e+02 3.44093e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61927e+04 -2.25362e+03 -2.59299e+05 6.25466e+02 -1.44452e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53068e+04 -8.91457e+04 1.16075e+06 2.96034e+02 -1.03421e+02 Constr. rmsd 3.16584e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32825999 vol min/aver 0.328! load imb.: force 14.0% pme mesh/force 1.070 Step Time 32826000 65652.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45818e+03 2.43932e+04 1.78832e+04 1.66979e+02 3.45099e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61126e+04 -1.45496e+03 -2.59832e+05 6.13135e+02 -1.44209e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58340e+04 -8.83745e+04 1.16071e+06 2.98856e+02 2.69380e+02 Constr. rmsd 2.94274e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32826999 vol min/aver 0.336! load imb.: force 12.1% pme mesh/force 1.097 Step Time 32827000 65654.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52778e+03 2.47128e+04 1.80695e+04 1.53141e+02 3.38284e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64083e+04 -2.25556e+03 -2.58529e+05 6.14259e+02 -1.42916e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46339e+04 -8.82824e+04 1.16066e+06 2.92432e+02 -1.03913e+02 Constr. rmsd 2.81720e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32827999 vol min/aver 0.327! load imb.: force 15.7% pme mesh/force 1.017 Step Time 32828000 65656.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30630e+03 2.45565e+04 1.79828e+04 2.07399e+02 3.45815e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63172e+04 -2.26527e+03 -2.58541e+05 5.95008e+02 -1.43383e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49062e+04 -8.84767e+04 1.16059e+06 2.93890e+02 3.93424e+02 Constr. rmsd 2.96580e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32828999 vol min/aver 0.333! load imb.: force 9.0% pme mesh/force 1.110 Step Time 32829000 65658.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56216e+03 2.44504e+04 1.79506e+04 1.66485e+02 3.45100e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62814e+04 -1.96961e+03 -2.59091e+05 6.60296e+02 -1.43538e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53156e+04 -8.82227e+04 1.16066e+06 2.96081e+02 -1.37591e+02 Constr. rmsd 2.93110e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32829999 vol min/aver 0.340! load imb.: force 9.1% pme mesh/force 1.085 Step Time 32830000 65660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52624e+03 2.43567e+04 1.80686e+04 1.36781e+02 3.36927e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65848e+04 -1.42744e+03 -2.59598e+05 5.99850e+02 -1.43383e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49554e+04 -8.84276e+04 1.16066e+06 2.94153e+02 -1.47155e+02 Constr. rmsd 2.97573e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32830999 vol min/aver 0.336! load imb.: force 13.8% pme mesh/force 1.057 Step Time 32831000 65662.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56319e+03 2.42665e+04 1.78938e+04 1.69128e+02 3.50030e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65175e+04 -1.60158e+03 -2.59112e+05 6.65552e+02 -1.43137e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55375e+04 -8.75998e+04 1.16065e+06 2.97269e+02 3.56397e+02 Constr. rmsd 3.05702e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32831999 vol min/aver 0.307! load imb.: force 8.3% pme mesh/force 1.144 Step Time 32832000 65664.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41441e+03 2.41007e+04 1.81083e+04 1.81503e+02 3.52985e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66733e+04 -1.76189e+03 -2.59000e+05 6.36932e+02 -1.43117e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45224e+04 -8.85945e+04 1.16077e+06 2.91835e+02 3.75512e+00 Constr. rmsd 2.96897e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32832999 vol min/aver 0.329! load imb.: force 12.2% pme mesh/force 1.068 Step Time 32833000 65666.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.74515e+03 2.40990e+04 1.81164e+04 1.93161e+02 3.42509e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64347e+04 -1.51752e+03 -2.59324e+05 6.49615e+02 -1.43179e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54588e+04 -8.77202e+04 1.16099e+06 2.96847e+02 -1.63501e+02 Constr. rmsd 3.09116e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32833999 vol min/aver 0.353! load imb.: force 13.2% pme mesh/force 1.071 Step Time 32834000 65668.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35534e+03 2.44056e+04 1.81217e+04 1.99563e+02 3.54146e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62177e+04 -2.23312e+03 -2.59051e+05 6.12388e+02 -1.43831e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54731e+04 -8.83578e+04 1.16107e+06 2.96924e+02 -5.98331e+00 Constr. rmsd 3.09935e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32834999 vol min/aver 0.332! load imb.: force 9.7% pme mesh/force 1.098 Step Time 32835000 65670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45671e+03 2.43256e+04 1.79805e+04 2.08915e+02 3.47858e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65532e+04 -2.10821e+03 -2.59491e+05 6.07354e+02 -1.43988e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62873e+04 -8.77010e+04 1.16107e+06 3.01282e+02 3.93159e+01 Constr. rmsd 2.99643e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32835999 vol min/aver 0.335! load imb.: force 9.0% pme mesh/force 1.057 Step Time 32836000 65672.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49646e+03 2.43693e+04 1.80425e+04 1.95224e+02 3.41572e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63784e+04 -2.10313e+03 -2.59189e+05 6.55909e+02 -1.43739e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52535e+04 -8.84852e+04 1.16108e+06 2.95748e+02 -2.29545e+02 Constr. rmsd 2.97195e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32836999 vol min/aver 0.337! load imb.: force 9.2% pme mesh/force 1.112 Step Time 32837000 65674.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30666e+03 2.40292e+04 1.79933e+04 1.94909e+02 3.49549e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65306e+04 -1.84923e+03 -2.59730e+05 6.05666e+02 -1.44423e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58835e+04 -8.85395e+04 1.16097e+06 2.99121e+02 4.19693e+02 Constr. rmsd 3.00142e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32837999 vol min/aver 0.337! load imb.: force 10.6% pme mesh/force 1.069 Step Time 32838000 65676.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61030e+03 2.42912e+04 1.81247e+04 1.78188e+02 3.44684e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64269e+04 -1.79531e+03 -2.59418e+05 6.35594e+02 -1.43500e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57980e+04 -8.77020e+04 1.16103e+06 2.98663e+02 -9.28088e+01 Constr. rmsd 2.91174e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32838999 vol min/aver 0.330! load imb.: force 11.7% pme mesh/force 1.094 Step Time 32839000 65678.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34223e+03 2.41934e+04 1.81173e+04 1.58005e+02 3.54825e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63927e+04 -1.85354e+03 -2.59640e+05 5.91513e+02 -1.44151e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49874e+04 -8.91633e+04 1.16096e+06 2.94324e+02 -3.12091e+02 Constr. rmsd 2.96920e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32839999 vol min/aver 0.306! load imb.: force 11.8% pme mesh/force 1.073 Step Time 32840000 65680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50816e+03 2.39708e+04 1.82607e+04 1.83427e+02 3.59188e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64917e+04 -1.96351e+03 -2.59436e+05 6.44924e+02 -1.43748e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50487e+04 -8.86994e+04 1.16101e+06 2.94652e+02 -2.72085e+00 Constr. rmsd 3.02979e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32840999 vol min/aver 0.314! load imb.: force 8.6% pme mesh/force 1.077 Step Time 32841000 65682.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53589e+03 2.43904e+04 1.80375e+04 2.07169e+02 3.42450e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64183e+04 -1.52197e+03 -2.59746e+05 6.50203e+02 -1.43604e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51250e+04 -8.84785e+04 1.16111e+06 2.95061e+02 -1.16878e+02 Constr. rmsd 2.97134e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32841999 vol min/aver 0.307! load imb.: force 10.1% pme mesh/force 1.072 Step Time 32842000 65684.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52117e+03 2.43010e+04 1.79242e+04 1.76574e+02 3.49864e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64758e+04 -2.14245e+03 -2.59338e+05 6.22610e+02 -1.43960e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51302e+04 -8.88301e+04 1.16111e+06 2.95088e+02 -1.19589e+02 Constr. rmsd 2.98098e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32842999 vol min/aver 0.308! load imb.: force 18.9% pme mesh/force 1.107 Step Time 32843000 65686.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40697e+03 2.43062e+04 1.79821e+04 1.81800e+02 3.40695e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62753e+04 -1.50608e+03 -2.59851e+05 6.18265e+02 -1.44179e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48452e+04 -8.93341e+04 1.16145e+06 2.93563e+02 5.47108e+02 Constr. rmsd 3.06427e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32843999 vol min/aver 0.311! load imb.: force 10.5% pme mesh/force 1.084 Step Time 32844000 65688.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.73618e+03 2.44616e+04 1.78370e+04 1.87174e+02 3.42182e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64263e+04 -2.10845e+03 -2.59854e+05 6.43388e+02 -1.44249e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48911e+04 -8.93575e+04 1.16149e+06 2.93809e+02 -5.05132e+01 Constr. rmsd 2.95000e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32844999 vol min/aver 0.306! load imb.: force 10.0% pme mesh/force 1.109 Step Time 32845000 65690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24880e+03 2.41619e+04 1.78555e+04 1.95190e+02 3.47584e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63959e+04 -2.16654e+03 -2.60141e+05 6.24056e+02 -1.45351e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51653e+04 -9.01855e+04 1.16165e+06 2.95276e+02 -1.35461e+02 Constr. rmsd 3.03807e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32845999 vol min/aver 0.339! load imb.: force 9.7% pme mesh/force 1.095 Step Time 32846000 65692.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42393e+03 2.41098e+04 1.80570e+04 1.91810e+02 3.54845e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64397e+04 -1.91148e+03 -2.59927e+05 6.22858e+02 -1.44445e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51450e+04 -8.93003e+04 1.16176e+06 2.95168e+02 3.41639e+02 Constr. rmsd 2.95334e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32846999 vol min/aver 0.346! load imb.: force 12.2% pme mesh/force 1.085 Step Time 32847000 65694.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61214e+03 2.43074e+04 1.79115e+04 1.84982e+02 3.39573e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64163e+04 -2.41159e+03 -2.59527e+05 6.38055e+02 -1.44472e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47542e+04 -8.97179e+04 1.16164e+06 2.93076e+02 -5.08951e+02 Constr. rmsd 3.05155e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32847999 vol min/aver 0.347! load imb.: force 10.0% pme mesh/force 1.072 Step Time 32848000 65696.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50634e+03 2.43558e+04 1.78280e+04 1.91188e+02 3.39911e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64196e+04 -1.89124e+03 -2.59955e+05 6.06809e+02 -1.44539e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54809e+04 -8.90586e+04 1.16170e+06 2.96966e+02 4.42343e+01 Constr. rmsd 2.93518e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32848999 vol min/aver 0.357! load imb.: force 10.6% pme mesh/force 1.136 Step Time 32849000 65698.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42975e+03 2.40881e+04 1.79506e+04 1.97332e+02 3.46842e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65452e+04 -2.41711e+03 -2.59704e+05 6.23426e+02 -1.44818e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47934e+04 -9.00245e+04 1.16168e+06 2.93286e+02 3.93747e+02 Constr. rmsd 3.08215e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32849999 vol min/aver 0.319! load imb.: force 18.9% pme mesh/force 1.084 Step Time 32850000 65700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34738e+03 2.45073e+04 1.79687e+04 1.83488e+02 3.45179e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64803e+04 -2.25700e+03 -2.58960e+05 6.23293e+02 -1.43655e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41591e+04 -8.94960e+04 1.16169e+06 2.89891e+02 -2.92782e+02 Constr. rmsd 3.08024e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32850999 vol min/aver 0.346! load imb.: force 9.1% pme mesh/force 1.072 Step Time 32851000 65702.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51334e+03 2.39734e+04 1.80594e+04 1.68687e+02 3.49378e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64464e+04 -2.22122e+03 -2.59127e+05 6.51186e+02 -1.44042e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51031e+04 -8.89386e+04 1.16165e+06 2.94943e+02 -5.81718e+01 Constr. rmsd 2.96627e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32851999 vol min/aver 0.356! load imb.: force 9.6% pme mesh/force 1.095 Step Time 32852000 65704.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59680e+03 2.43554e+04 1.78993e+04 2.02988e+02 3.41075e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60822e+04 -2.32769e+03 -2.58770e+05 6.32491e+02 -1.43918e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.40413e+04 -8.98764e+04 1.16149e+06 2.89260e+02 -5.50788e+02 Constr. rmsd 2.79933e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32852999 vol min/aver 0.334! load imb.: force 9.2% pme mesh/force 1.079 Step Time 32853000 65706.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40872e+03 2.43205e+04 1.79280e+04 1.98366e+02 3.54624e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65280e+04 -2.08793e+03 -2.59566e+05 5.92275e+02 -1.44132e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56191e+04 -8.85124e+04 1.16163e+06 2.97706e+02 6.91629e+02 Constr. rmsd 3.00098e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32853999 vol min/aver 0.354! load imb.: force 9.3% pme mesh/force 1.100 Step Time 32854000 65708.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32976e+03 2.43012e+04 1.78590e+04 1.91983e+02 3.40121e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64607e+04 -2.28127e+03 -2.59116e+05 5.83602e+02 -1.44270e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43665e+04 -8.99035e+04 1.16183e+06 2.91001e+02 -1.20269e+01 Constr. rmsd 2.84411e-06 DD step 32854999 vol min/aver 0.348 load imb.: force 10.2% pme mesh/force 1.068 Step Time 32855000 65710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48498e+03 2.42016e+04 1.79427e+04 1.59392e+02 3.44259e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64595e+04 -1.84327e+03 -2.59394e+05 6.03262e+02 -1.43943e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51042e+04 -8.88391e+04 1.16196e+06 2.94950e+02 1.87610e+02 Constr. rmsd 2.90524e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32855999 vol min/aver 0.340! load imb.: force 9.8% pme mesh/force 1.091 Step Time 32856000 65712.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34138e+03 2.41004e+04 1.79112e+04 1.80424e+02 3.37783e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63131e+04 -1.85705e+03 -2.59679e+05 6.17269e+02 -1.44695e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49199e+04 -8.97750e+04 1.16181e+06 2.93963e+02 -4.57855e+00 Constr. rmsd 3.04902e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32856999 vol min/aver 0.344! load imb.: force 12.5% pme mesh/force 1.092 Step Time 32857000 65714.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45989e+03 2.42160e+04 1.79511e+04 1.91850e+02 3.46759e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63377e+04 -1.67645e+03 -2.59117e+05 6.13477e+02 -1.43556e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52235e+04 -8.83326e+04 1.16177e+06 2.95588e+02 6.96593e+01 Constr. rmsd 3.10399e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32857999 vol min/aver 0.340! load imb.: force 11.3% pme mesh/force 1.113 Step Time 32858000 65716.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62057e+03 2.47632e+04 1.79600e+04 2.15932e+02 3.37288e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62042e+04 -1.59445e+03 -2.59524e+05 6.22216e+02 -1.43359e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52914e+04 -8.80681e+04 1.16174e+06 2.95951e+02 -8.89460e+02 Constr. rmsd 3.04779e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32858999 vol min/aver 0.352! load imb.: force 11.2% pme mesh/force 1.056 Step Time 32859000 65718.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55239e+03 2.41826e+04 1.78710e+04 1.65887e+02 3.50064e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63898e+04 -2.32108e+03 -2.59291e+05 5.98572e+02 -1.44352e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46934e+04 -8.96582e+04 1.16182e+06 2.92750e+02 -4.15449e+02 Constr. rmsd 3.01778e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32859999 vol min/aver 0.354! load imb.: force 9.7% pme mesh/force 1.127 Step Time 32860000 65720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51601e+03 2.42287e+04 1.79567e+04 1.76882e+02 3.49239e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63618e+04 -1.59265e+03 -2.59915e+05 5.89984e+02 -1.44185e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49358e+04 -8.92491e+04 1.16195e+06 2.94048e+02 2.95624e+02 Constr. rmsd 2.93552e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32860999 vol min/aver 0.339! load imb.: force 12.5% pme mesh/force 1.049 Step Time 32861000 65722.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40158e+03 2.44269e+04 1.79625e+04 1.83853e+02 3.39175e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63217e+04 -1.71505e+03 -2.59177e+05 6.45372e+02 -1.43559e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62501e+04 -8.73087e+04 1.16197e+06 3.01083e+02 2.81122e+02 Constr. rmsd 3.12595e-06 DD step 32861999 vol min/aver 0.339 load imb.: force 11.8% pme mesh/force 1.124 Step Time 32862000 65724.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56957e+03 2.49237e+04 1.79062e+04 1.93472e+02 3.43191e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64689e+04 -2.80085e+03 -2.58210e+05 6.78658e+02 -1.42839e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57106e+04 -8.71280e+04 1.16197e+06 2.98195e+02 -3.51315e+02 Constr. rmsd 3.10719e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32862999 vol min/aver 0.321! load imb.: force 11.5% pme mesh/force 1.119 Step Time 32863000 65726.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52486e+03 2.43681e+04 1.79169e+04 1.84272e+02 3.55070e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.68377e+04 -1.91062e+03 -2.59235e+05 6.04519e+02 -1.43159e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59035e+04 -8.72553e+04 1.16200e+06 2.99228e+02 8.17007e+01 Constr. rmsd 3.06323e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32863999 vol min/aver 0.348! load imb.: force 12.0% pme mesh/force 1.101 Step Time 32864000 65728.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37834e+03 2.44766e+04 1.79802e+04 1.93476e+02 3.46475e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65773e+04 -2.25502e+03 -2.58988e+05 6.35643e+02 -1.43537e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61959e+04 -8.73411e+04 1.16207e+06 3.00793e+02 8.64849e+01 Constr. rmsd 3.07876e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32864999 vol min/aver 0.330! load imb.: force 16.7% pme mesh/force 1.060 Step Time 32865000 65730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33451e+03 2.43393e+04 1.80009e+04 1.77286e+02 3.42921e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63544e+04 -2.77060e+03 -2.57811e+05 6.50647e+02 -1.43296e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52296e+04 -8.80659e+04 1.16202e+06 2.95621e+02 -1.52432e+02 Constr. rmsd 2.90625e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32865999 vol min/aver 0.325! load imb.: force 10.9% pme mesh/force 1.153 Step Time 32866000 65732.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59943e+03 2.43680e+04 1.78573e+04 1.68113e+02 3.47639e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63150e+04 -2.18815e+03 -2.58492e+05 6.66952e+02 -1.43229e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58563e+04 -8.73731e+04 1.16215e+06 2.98975e+02 -6.37307e+02 Constr. rmsd 3.14559e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32866999 vol min/aver 0.335! load imb.: force 9.6% pme mesh/force 1.105 Step Time 32867000 65734.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42429e+03 2.44752e+04 1.80353e+04 1.81165e+02 3.42700e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64201e+04 -2.28744e+03 -2.59080e+05 6.74184e+02 -1.43730e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51967e+04 -8.85337e+04 1.16230e+06 2.95445e+02 1.07576e+02 Constr. rmsd 2.97305e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32867999 vol min/aver 0.333! load imb.: force 10.3% pme mesh/force 1.074 Step Time 32868000 65736.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51535e+03 2.44584e+04 1.79166e+04 2.08866e+02 3.44287e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61604e+04 -2.38404e+03 -2.58686e+05 5.83841e+02 -1.43784e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56617e+04 -8.81225e+04 1.16217e+06 2.97933e+02 -3.02040e+02 Constr. rmsd 2.97544e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32868999 vol min/aver 0.336! load imb.: force 12.4% pme mesh/force 1.143 Step Time 32869000 65738.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48634e+03 2.46878e+04 1.80915e+04 1.93791e+02 3.38397e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62577e+04 -2.32133e+03 -2.58350e+05 6.24546e+02 -1.42946e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54863e+04 -8.74594e+04 1.16234e+06 2.96995e+02 -4.76981e+02 Constr. rmsd 3.13223e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32869999 vol min/aver 0.334! load imb.: force 13.1% pme mesh/force 1.076 Step Time 32870000 65740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49611e+03 2.43087e+04 1.80168e+04 2.08159e+02 3.33482e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62799e+04 -2.15162e+03 -2.59145e+05 6.26835e+02 -1.44025e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46108e+04 -8.94146e+04 1.16230e+06 2.92308e+02 -3.55772e+02 Constr. rmsd 3.08609e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32870999 vol min/aver 0.326! load imb.: force 10.4% pme mesh/force 1.093 Step Time 32871000 65742.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60283e+03 2.45633e+04 1.79538e+04 1.92020e+02 3.56075e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61735e+04 -1.76267e+03 -2.58934e+05 6.06924e+02 -1.43043e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60692e+04 -8.69740e+04 1.16233e+06 3.00114e+02 3.53298e+02 Constr. rmsd 3.02756e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32871999 vol min/aver 0.337! load imb.: force 9.2% pme mesh/force 1.089 Step Time 32872000 65744.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67721e+03 2.43765e+04 1.78552e+04 1.77546e+02 3.48395e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63629e+04 -1.97253e+03 -2.58770e+05 6.36228e+02 -1.43173e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57071e+04 -8.74660e+04 1.16232e+06 2.98176e+02 3.75200e+02 Constr. rmsd 2.97068e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32872999 vol min/aver 0.345! load imb.: force 11.0% pme mesh/force 1.110 Step Time 32873000 65746.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62838e+03 2.48433e+04 1.81668e+04 1.98986e+02 3.46100e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62416e+04 -2.07839e+03 -2.58626e+05 6.39317e+02 -1.42525e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56460e+04 -8.68794e+04 1.16243e+06 2.97849e+02 -1.11170e+02 Constr. rmsd 2.98449e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32873999 vol min/aver 0.347! load imb.: force 12.4% pme mesh/force 1.034 Step Time 32874000 65748.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45029e+03 2.49000e+04 1.81047e+04 1.58799e+02 3.38785e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61590e+04 -2.44900e+03 -2.58564e+05 6.43562e+02 -1.43208e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56021e+04 -8.76063e+04 1.16245e+06 2.97614e+02 4.23860e+02 Constr. rmsd 2.96314e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32874999 vol min/aver 0.343! load imb.: force 11.3% pme mesh/force 1.057 Step Time 32875000 65750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59365e+03 2.45099e+04 1.79851e+04 1.58366e+02 3.42570e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62343e+04 -2.42180e+03 -2.59034e+05 5.79339e+02 -1.43969e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51888e+04 -8.87802e+04 1.16256e+06 2.95402e+02 -1.36865e+02 Constr. rmsd 2.96501e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32875999 vol min/aver 0.346! load imb.: force 11.9% pme mesh/force 1.089 Step Time 32876000 65752.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55047e+03 2.45749e+04 1.79244e+04 1.92468e+02 3.34333e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63701e+04 -1.65638e+03 -2.59538e+05 6.34861e+02 -1.43604e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53094e+04 -8.82945e+04 1.16258e+06 2.96048e+02 -2.30331e+02 Constr. rmsd 2.85503e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32876999 vol min/aver 0.351! load imb.: force 9.6% pme mesh/force 1.068 Step Time 32877000 65754.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45777e+03 2.43812e+04 1.77283e+04 1.92490e+02 3.38880e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64160e+04 -2.05308e+03 -2.59284e+05 6.18818e+02 -1.44154e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50126e+04 -8.91415e+04 1.16268e+06 2.94459e+02 1.68801e+02 Constr. rmsd 2.99893e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32877999 vol min/aver 0.349! load imb.: force 10.6% pme mesh/force 1.082 Step Time 32878000 65756.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55492e+03 2.44552e+04 1.77517e+04 1.92330e+02 3.35836e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64392e+04 -2.32131e+03 -2.59104e+05 6.00734e+02 -1.44073e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55504e+04 -8.85226e+04 1.16264e+06 2.97338e+02 -2.38432e+02 Constr. rmsd 2.93371e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32878999 vol min/aver 0.362! load imb.: force 11.2% pme mesh/force 1.109 Step Time 32879000 65758.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52254e+03 2.44984e+04 1.78332e+04 1.69849e+02 3.40467e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62807e+04 -1.41115e+03 -2.59631e+05 6.17434e+02 -1.43716e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57192e+04 -8.79964e+04 1.16266e+06 2.98241e+02 7.41494e+01 Constr. rmsd 2.92377e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32879999 vol min/aver 0.354! load imb.: force 7.9% pme mesh/force 1.056 Step Time 32880000 65760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43499e+03 2.46233e+04 1.78942e+04 1.80015e+02 3.30277e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63172e+04 -2.16445e+03 -2.59268e+05 6.22006e+02 -1.44057e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58229e+04 -8.82345e+04 1.16268e+06 2.98796e+02 -2.09490e+02 Constr. rmsd 3.00898e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32880999 vol min/aver 0.328! load imb.: force 12.8% pme mesh/force 1.058 Step Time 32881000 65762.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53848e+03 2.46549e+04 1.78762e+04 1.82028e+02 3.36781e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64908e+04 -2.02976e+03 -2.59599e+05 6.25178e+02 -1.43893e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50754e+04 -8.88181e+04 1.16282e+06 2.94795e+02 -1.72138e+02 Constr. rmsd 2.86555e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32881999 vol min/aver 0.345! load imb.: force 13.9% pme mesh/force 1.066 Step Time 32882000 65764.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47572e+03 2.45497e+04 1.80078e+04 1.94641e+02 3.33808e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64111e+04 -2.13374e+03 -2.58682e+05 6.17455e+02 -1.43221e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51330e+04 -8.80883e+04 1.16275e+06 2.95103e+02 -3.50640e+01 Constr. rmsd 3.00890e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32882999 vol min/aver 0.377! load imb.: force 11.8% pme mesh/force 1.107 Step Time 32883000 65766.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52992e+03 2.45342e+04 1.80036e+04 1.64349e+02 3.39349e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65123e+04 -1.97962e+03 -2.59193e+05 6.03034e+02 -1.43432e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50944e+04 -8.83373e+04 1.16287e+06 2.94897e+02 2.15574e+02 Constr. rmsd 3.00251e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32883999 vol min/aver 0.366! load imb.: force 10.4% pme mesh/force 1.093 Step Time 32884000 65768.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50843e+03 2.44999e+04 1.78796e+04 1.83120e+02 3.46003e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64232e+04 -1.89648e+03 -2.59844e+05 6.26644e+02 -1.44159e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52632e+04 -8.88962e+04 1.16296e+06 2.95801e+02 9.40616e+01 Constr. rmsd 3.05410e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32884999 vol min/aver 0.381! load imb.: force 7.4% pme mesh/force 1.072 Step Time 32885000 65770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55623e+03 2.43395e+04 1.77234e+04 1.83948e+02 3.37280e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65457e+04 -1.96788e+03 -2.59695e+05 6.10491e+02 -1.44331e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45646e+04 -8.97668e+04 1.16298e+06 2.92061e+02 -2.60179e+01 Constr. rmsd 3.02754e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32885999 vol min/aver 0.359! load imb.: force 10.2% pme mesh/force 1.077 Step Time 32886000 65772.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55628e+03 2.40685e+04 1.77268e+04 1.72413e+02 3.34003e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65825e+04 -1.49424e+03 -2.61545e+05 6.16219e+02 -1.45977e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47828e+04 -9.11940e+04 1.16309e+06 2.93229e+02 1.11772e+02 Constr. rmsd 3.03560e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32886999 vol min/aver 0.366! load imb.: force 11.6% pme mesh/force 1.094 Step Time 32887000 65774.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56664e+03 2.39531e+04 1.78466e+04 1.59970e+02 3.53035e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67258e+04 -1.80313e+03 -2.60932e+05 6.25687e+02 -1.45327e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56585e+04 -8.96684e+04 1.16317e+06 2.97916e+02 2.18651e+02 Constr. rmsd 3.00220e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32887999 vol min/aver 0.337! load imb.: force 11.0% pme mesh/force 1.077 Step Time 32888000 65776.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56336e+03 2.44117e+04 1.78633e+04 1.88770e+02 3.49577e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64984e+04 -1.68375e+03 -2.60171e+05 6.45273e+02 -1.44188e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53590e+04 -8.88288e+04 1.16326e+06 2.96313e+02 4.21417e+02 Constr. rmsd 3.02047e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32888999 vol min/aver 0.346! load imb.: force 9.7% pme mesh/force 1.127 Step Time 32889000 65778.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53942e+03 2.49114e+04 1.79712e+04 1.72169e+02 3.25079e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62139e+04 -2.37555e+03 -2.58792e+05 6.31066e+02 -1.43477e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55075e+04 -8.79696e+04 1.16316e+06 2.97108e+02 -2.62270e+02 Constr. rmsd 3.07899e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32889999 vol min/aver 0.327! load imb.: force 10.6% pme mesh/force 1.080 Step Time 32890000 65780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64339e+03 2.48121e+04 1.79617e+04 2.06621e+02 3.47959e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65013e+04 -1.67365e+03 -2.59893e+05 6.22738e+02 -1.43339e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58483e+04 -8.74906e+04 1.16324e+06 2.98932e+02 2.36534e+02 Constr. rmsd 2.97063e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32890999 vol min/aver 0.340! load imb.: force 13.8% pme mesh/force 1.052 Step Time 32891000 65782.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66843e+03 2.41551e+04 1.78619e+04 1.94791e+02 3.36906e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65179e+04 -2.04053e+03 -2.59282e+05 6.23609e+02 -1.43932e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44990e+04 -8.94327e+04 1.16316e+06 2.91710e+02 -1.56619e+02 Constr. rmsd 2.76465e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32891999 vol min/aver 0.350! load imb.: force 11.3% pme mesh/force 1.080 Step Time 32892000 65784.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54364e+03 2.44743e+04 1.78796e+04 1.74335e+02 3.38233e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63099e+04 -1.98128e+03 -2.59085e+05 6.13451e+02 -1.43689e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53137e+04 -8.83753e+04 1.16315e+06 2.96071e+02 3.50313e+02 Constr. rmsd 3.07933e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32892999 vol min/aver 0.338! load imb.: force 9.8% pme mesh/force 1.042 Step Time 32893000 65786.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39684e+03 2.41608e+04 1.78208e+04 1.89985e+02 3.38979e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61650e+04 -2.44606e+03 -2.59190e+05 6.48833e+02 -1.44864e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51802e+04 -8.96835e+04 1.16329e+06 2.95356e+02 -6.71961e+01 Constr. rmsd 3.22486e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32893999 vol min/aver 0.382! load imb.: force 8.2% pme mesh/force 1.075 Step Time 32894000 65788.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33229e+03 2.41327e+04 1.79389e+04 1.87792e+02 3.43013e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65474e+04 -1.94882e+03 -2.58748e+05 5.99535e+02 -1.43528e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51741e+04 -8.83538e+04 1.16319e+06 2.95323e+02 5.00925e+02 Constr. rmsd 3.12913e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32894999 vol min/aver 0.318! load imb.: force 13.3% pme mesh/force 1.053 Step Time 32895000 65790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46414e+03 2.46200e+04 1.78383e+04 1.80876e+02 3.34483e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62918e+04 -1.48301e+03 -2.59598e+05 6.06641e+02 -1.43734e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56426e+04 -8.80918e+04 1.16324e+06 2.97831e+02 2.61673e+02 Constr. rmsd 3.01584e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32895999 vol min/aver 0.326! load imb.: force 9.6% pme mesh/force 1.096 Step Time 32896000 65792.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54029e+03 2.43474e+04 1.77785e+04 2.16913e+02 3.37550e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62180e+04 -1.69440e+03 -2.59860e+05 6.47298e+02 -1.44431e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44534e+04 -8.99772e+04 1.16328e+06 2.91466e+02 2.36255e+02 Constr. rmsd 3.04522e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32896999 vol min/aver 0.318! load imb.: force 11.1% pme mesh/force 1.090 Step Time 32897000 65794.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54038e+03 2.41105e+04 1.79762e+04 2.15749e+02 3.56770e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66025e+04 -2.04387e+03 -2.59846e+05 5.78628e+02 -1.44298e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51826e+04 -8.91156e+04 1.16335e+06 2.95369e+02 -3.57605e+02 Constr. rmsd 3.09807e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32897999 vol min/aver 0.338! load imb.: force 10.4% pme mesh/force 1.098 Step Time 32898000 65796.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37580e+03 2.41380e+04 1.80622e+04 2.07855e+02 3.44285e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64462e+04 -2.46185e+03 -2.59512e+05 6.85380e+02 -1.44616e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54178e+04 -8.91979e+04 1.16349e+06 2.96628e+02 9.37992e+01 Constr. rmsd 2.97699e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32898999 vol min/aver 0.335! load imb.: force 13.6% pme mesh/force 1.083 Step Time 32899000 65798.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35351e+03 2.41614e+04 1.79810e+04 2.00846e+02 3.45388e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61721e+04 -2.00784e+03 -2.59454e+05 5.96908e+02 -1.44542e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44116e+04 -9.01305e+04 1.16346e+06 2.91242e+02 -6.70219e+01 Constr. rmsd 3.04594e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32899999 vol min/aver 0.322! load imb.: force 11.3% pme mesh/force 1.098 Step Time 32900000 65800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35951e+03 2.43126e+04 1.76420e+04 1.78065e+02 3.42158e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64906e+04 -1.55667e+03 -2.60050e+05 5.92527e+02 -1.44610e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46671e+04 -8.99425e+04 1.16338e+06 2.92610e+02 2.66957e+02 Constr. rmsd 2.96407e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32900999 vol min/aver 0.335! load imb.: force 11.1% pme mesh/force 1.073 Step Time 32901000 65802.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61013e+03 2.42824e+04 1.78647e+04 2.21689e+02 3.45252e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61111e+04 -2.81058e+03 -2.58462e+05 6.18654e+02 -1.44112e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48777e+04 -8.92342e+04 1.16348e+06 2.93737e+02 -2.34983e+02 Constr. rmsd 2.99279e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32901999 vol min/aver 0.322! load imb.: force 11.1% pme mesh/force 1.076 Step Time 32902000 65804.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63136e+03 2.41014e+04 1.79924e+04 1.54297e+02 3.39988e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64882e+04 -1.88837e+03 -2.59978e+05 6.49550e+02 -1.44449e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54286e+04 -8.90205e+04 1.16357e+06 2.96686e+02 2.35157e+02 Constr. rmsd 3.07493e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32902999 vol min/aver 0.350! load imb.: force 11.9% pme mesh/force 1.060 Step Time 32903000 65806.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47735e+03 2.44549e+04 1.79632e+04 1.90839e+02 3.52885e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64020e+04 -2.18678e+03 -2.59546e+05 6.15802e+02 -1.44100e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48781e+04 -8.92221e+04 1.16364e+06 2.93739e+02 -2.17454e+00 Constr. rmsd 3.09543e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32903999 vol min/aver 0.355! load imb.: force 13.6% pme mesh/force 1.082 Step Time 32904000 65808.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46705e+03 2.41417e+04 1.80344e+04 1.53618e+02 3.51927e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64392e+04 -2.06134e+03 -2.59625e+05 6.25841e+02 -1.44305e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50417e+04 -8.92634e+04 1.16362e+06 2.94615e+02 -8.44136e+01 Constr. rmsd 3.07401e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32904999 vol min/aver 0.329! load imb.: force 10.3% pme mesh/force 1.065 Step Time 32905000 65810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58947e+03 2.42053e+04 1.79733e+04 1.81024e+02 3.45291e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63013e+04 -2.14865e+03 -2.59109e+05 6.54142e+02 -1.43900e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47868e+04 -8.91136e+04 1.16348e+06 2.93250e+02 -5.04704e+01 Constr. rmsd 2.93628e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32905999 vol min/aver 0.289! load imb.: force 10.4% pme mesh/force 1.092 Step Time 32906000 65812.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47754e+03 2.41388e+04 1.77791e+04 2.12931e+02 3.36229e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60782e+04 -2.26655e+03 -2.58635e+05 6.18528e+02 -1.44235e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53595e+04 -8.88752e+04 1.16361e+06 2.96316e+02 -2.75671e+02 Constr. rmsd 3.02753e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32906999 vol min/aver 0.300! load imb.: force 10.1% pme mesh/force 1.101 Step Time 32907000 65814.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57284e+03 2.43626e+04 1.79018e+04 1.91596e+02 3.43068e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59274e+04 -1.19301e+03 -2.59808e+05 6.11592e+02 -1.44003e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49036e+04 -8.90991e+04 1.16366e+06 2.93876e+02 -2.91852e+01 Constr. rmsd 2.96918e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32907999 vol min/aver 0.286! load imb.: force 13.8% pme mesh/force 1.120 Step Time 32908000 65816.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46420e+03 2.45799e+04 1.79637e+04 1.90220e+02 3.47404e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62448e+04 -2.87645e+03 -2.57914e+05 5.91349e+02 -1.43283e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52160e+04 -8.80667e+04 1.16369e+06 2.95548e+02 -1.89888e+02 Constr. rmsd 3.04836e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32908999 vol min/aver 0.277! load imb.: force 9.4% pme mesh/force 1.098 Step Time 32909000 65818.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44886e+03 2.43459e+04 1.80809e+04 1.28058e+02 3.39631e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59834e+04 -1.67263e+03 -2.58685e+05 6.43061e+02 -1.43332e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47883e+04 -8.85432e+04 1.16370e+06 2.93258e+02 -1.59442e+02 Constr. rmsd 2.92984e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32909999 vol min/aver 0.312! load imb.: force 13.5% pme mesh/force 1.037 Step Time 32910000 65820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41033e+03 2.43426e+04 1.79619e+04 1.92876e+02 3.37318e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61490e+04 -2.37581e+03 -2.58861e+05 6.03213e+02 -1.44203e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52646e+04 -8.89387e+04 1.16375e+06 2.95808e+02 -1.50213e+02 Constr. rmsd 3.01078e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32910999 vol min/aver 0.322! load imb.: force 10.1% pme mesh/force 1.070 Step Time 32911000 65822.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48253e+03 2.40995e+04 1.79032e+04 1.32857e+02 3.40514e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64524e+04 -2.61681e+03 -2.58422e+05 6.20704e+02 -1.43943e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48608e+04 -8.90821e+04 1.16391e+06 2.93647e+02 6.85844e+01 Constr. rmsd 2.94866e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32911999 vol min/aver 0.294! load imb.: force 11.0% pme mesh/force 1.060 Step Time 32912000 65824.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58004e+03 2.41857e+04 1.79767e+04 1.72105e+02 3.37493e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59424e+04 -2.70186e+03 -2.58511e+05 6.02605e+02 -1.44379e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48149e+04 -8.95636e+04 1.16393e+06 2.93401e+02 -4.56194e+02 Constr. rmsd 2.99536e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32912999 vol min/aver 0.273! load imb.: force 13.2% pme mesh/force 1.054 Step Time 32913000 65826.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55306e+03 2.45697e+04 1.76798e+04 1.80289e+02 3.41380e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61961e+04 -2.33255e+03 -2.58983e+05 6.47927e+02 -1.44074e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51973e+04 -8.88772e+04 1.16393e+06 2.95448e+02 -1.13492e+02 Constr. rmsd 2.99749e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32913999 vol min/aver 0.292! load imb.: force 10.4% pme mesh/force 1.083 Step Time 32914000 65828.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45894e+03 2.45694e+04 1.79421e+04 1.76141e+02 3.50597e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61527e+04 -2.53807e+03 -2.59005e+05 6.54049e+02 -1.44084e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56338e+04 -8.84502e+04 1.16407e+06 2.97784e+02 1.58637e+02 Constr. rmsd 3.07607e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32914999 vol min/aver 0.322! load imb.: force 9.2% pme mesh/force 1.058 Step Time 32915000 65830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45858e+03 2.44397e+04 1.78274e+04 1.76340e+02 3.45934e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59531e+04 -1.77166e+03 -2.59349e+05 6.26033e+02 -1.44180e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52624e+04 -8.89181e+04 1.16417e+06 2.95796e+02 2.72528e+02 Constr. rmsd 2.88163e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32915999 vol min/aver 0.335! load imb.: force 9.8% pme mesh/force 1.090 Step Time 32916000 65832.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56954e+03 2.40871e+04 1.77617e+04 1.74920e+02 3.32882e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59393e+04 -2.02563e+03 -2.59637e+05 6.50748e+02 -1.45150e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53520e+04 -8.97982e+04 1.16405e+06 2.96276e+02 -6.52794e+02 Constr. rmsd 3.05418e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32916999 vol min/aver 0.338! load imb.: force 11.7% pme mesh/force 1.073 Step Time 32917000 65834.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44661e+03 2.43236e+04 1.77582e+04 1.88855e+02 3.48934e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61487e+04 -2.09353e+03 -2.59529e+05 6.27352e+02 -1.44640e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51530e+04 -8.94867e+04 1.16420e+06 2.95211e+02 -7.63048e+01 Constr. rmsd 3.04064e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32917999 vol min/aver 0.331! load imb.: force 9.7% pme mesh/force 1.033 Step Time 32918000 65836.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56551e+03 2.40437e+04 1.77242e+04 1.66381e+02 3.50904e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63738e+04 -2.54179e+03 -2.58564e+05 6.17899e+02 -1.44106e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51017e+04 -8.90040e+04 1.16415e+06 2.94936e+02 -3.16289e+02 Constr. rmsd 2.96578e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32918999 vol min/aver 0.367! load imb.: force 11.8% pme mesh/force 1.082 Step Time 32919000 65838.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47591e+03 2.45880e+04 1.78627e+04 2.17466e+02 3.50269e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62563e+04 -3.05209e+03 -2.57769e+05 5.74025e+02 -1.43344e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52869e+04 -8.80574e+04 1.16421e+06 2.95927e+02 1.09642e+02 Constr. rmsd 2.90676e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32919999 vol min/aver 0.360! load imb.: force 9.9% pme mesh/force 1.082 Step Time 32920000 65840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46550e+03 2.43037e+04 1.77894e+04 1.91867e+02 3.47774e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62710e+04 -2.26479e+03 -2.58412e+05 6.28452e+02 -1.43549e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51762e+04 -8.83731e+04 1.16425e+06 2.95335e+02 -3.83221e+01 Constr. rmsd 3.16787e-06 DD step 32920999 vol min/aver 0.389 load imb.: force 8.5% pme mesh/force 1.079 Step Time 32921000 65842.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69354e+03 2.43904e+04 1.78219e+04 1.97873e+02 3.44265e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62655e+04 -1.87604e+03 -2.59574e+05 6.11147e+02 -1.44027e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51890e+04 -8.88383e+04 1.16429e+06 2.95404e+02 -2.79767e+02 Constr. rmsd 3.11366e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32921999 vol min/aver 0.368! load imb.: force 12.6% pme mesh/force 1.102 Step Time 32922000 65844.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47497e+03 2.45460e+04 1.78317e+04 2.09215e+02 3.35026e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62229e+04 -1.83725e+03 -2.59191e+05 6.34352e+02 -1.43759e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48837e+04 -8.88754e+04 1.16425e+06 2.93769e+02 1.12648e+02 Constr. rmsd 2.95742e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32922999 vol min/aver 0.395! load imb.: force 10.5% pme mesh/force 1.120 Step Time 32923000 65846.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58321e+03 2.43440e+04 1.78949e+04 1.84312e+02 3.38723e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61018e+04 -2.03128e+03 -2.58738e+05 6.20197e+02 -1.43654e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48007e+04 -8.88533e+04 1.16424e+06 2.93325e+02 9.06755e+01 Constr. rmsd 3.00221e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32923999 vol min/aver 0.380! load imb.: force 10.0% pme mesh/force 1.117 Step Time 32924000 65848.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42994e+03 2.41978e+04 1.78196e+04 1.81852e+02 3.35456e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62155e+04 -1.47131e+03 -2.60592e+05 6.02691e+02 -1.45262e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52912e+04 -8.99703e+04 1.16438e+06 2.95950e+02 2.26567e+02 Constr. rmsd 3.07214e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32924999 vol min/aver 0.353! load imb.: force 10.1% pme mesh/force 1.117 Step Time 32925000 65850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46462e+03 2.51390e+04 1.78490e+04 1.86484e+02 3.25513e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61206e+04 -2.41598e+03 -2.59056e+05 5.96513e+02 -1.43860e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54511e+04 -8.84094e+04 1.16439e+06 2.96806e+02 -2.76500e+02 Constr. rmsd 2.92843e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32925999 vol min/aver 0.344! load imb.: force 10.1% pme mesh/force 1.104 Step Time 32926000 65852.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49185e+03 2.43620e+04 1.77764e+04 2.14595e+02 3.42596e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62739e+04 -2.57742e+03 -2.58292e+05 5.89910e+02 -1.43735e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55870e+04 -8.81477e+04 1.16443e+06 2.97533e+02 -1.34718e+02 Constr. rmsd 2.98734e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32926999 vol min/aver 0.357! load imb.: force 10.3% pme mesh/force 1.090 Step Time 32927000 65854.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54682e+03 2.44413e+04 1.78769e+04 1.65901e+02 3.39896e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60384e+04 -2.63014e+03 -2.58041e+05 6.38104e+02 -1.43564e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55303e+04 -8.80339e+04 1.16447e+06 2.97230e+02 -2.94549e+02 Constr. rmsd 3.02300e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32927999 vol min/aver 0.353! load imb.: force 9.6% pme mesh/force 1.108 Step Time 32928000 65856.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32944e+03 2.45233e+04 1.78554e+04 1.29692e+02 3.36289e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62653e+04 -1.61096e+03 -2.59211e+05 6.30247e+02 -1.43725e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59200e+04 -8.78052e+04 1.16447e+06 2.99316e+02 -2.19604e+02 Constr. rmsd 3.15772e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32928999 vol min/aver 0.330! load imb.: force 9.5% pme mesh/force 1.063 Step Time 32929000 65858.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56473e+03 2.46482e+04 1.78153e+04 2.16559e+02 3.36763e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60863e+04 -2.37924e+03 -2.58316e+05 6.24531e+02 -1.43372e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57079e+04 -8.76644e+04 1.16447e+06 2.98181e+02 -4.70817e+02 Constr. rmsd 3.17322e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32929999 vol min/aver 0.338! load imb.: force 9.3% pme mesh/force 1.101 Step Time 32930000 65860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37430e+03 2.42666e+04 1.81086e+04 1.81942e+02 3.40556e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61806e+04 -2.30539e+03 -2.58602e+05 6.33379e+02 -1.43756e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58548e+04 -8.79013e+04 1.16456e+06 2.98967e+02 2.12396e+01 Constr. rmsd 3.17333e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32930999 vol min/aver 0.339! load imb.: force 8.6% pme mesh/force 1.056 Step Time 32931000 65862.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37708e+03 2.39908e+04 1.78667e+04 1.92702e+02 3.49933e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64624e+04 -2.30322e+03 -2.58892e+05 6.25672e+02 -1.44181e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54996e+04 -8.86811e+04 1.16467e+06 2.97066e+02 1.50419e+02 Constr. rmsd 3.00205e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32931999 vol min/aver 0.338! load imb.: force 11.8% pme mesh/force 1.124 Step Time 32932000 65864.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64171e+03 2.45316e+04 1.78379e+04 1.70577e+02 3.25445e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60668e+04 -2.22550e+03 -2.58492e+05 6.25792e+02 -1.43589e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60866e+04 -8.75022e+04 1.16453e+06 3.00208e+02 -2.56497e+02 Constr. rmsd 3.11019e-06 DD step 32932999 vol min/aver 0.350 load imb.: force 9.0% pme mesh/force 1.090 Step Time 32933000 65866.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60643e+03 2.43685e+04 1.78594e+04 1.51254e+02 3.38866e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59369e+04 -2.11037e+03 -2.58643e+05 5.79446e+02 -1.43862e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54578e+04 -8.84046e+04 1.16458e+06 2.96842e+02 -3.05105e+02 Constr. rmsd 2.97477e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32933999 vol min/aver 0.337! load imb.: force 9.6% pme mesh/force 1.111 Step Time 32934000 65868.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34109e+03 2.44172e+04 1.81142e+04 1.91442e+02 3.43942e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58425e+04 -2.31761e+03 -2.58176e+05 6.19179e+02 -1.43529e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49929e+04 -8.85359e+04 1.16459e+06 2.94354e+02 -5.84287e+02 Constr. rmsd 2.88275e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32934999 vol min/aver 0.349! load imb.: force 10.6% pme mesh/force 1.057 Step Time 32935000 65870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33454e+03 2.42606e+04 1.78604e+04 1.79127e+02 3.42348e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61678e+04 -2.18753e+03 -2.58790e+05 6.27165e+02 -1.44124e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49273e+04 -8.91968e+04 1.16462e+06 2.94002e+02 6.21168e+01 Constr. rmsd 2.94033e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32935999 vol min/aver 0.350! load imb.: force 10.0% pme mesh/force 1.098 Step Time 32936000 65872.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46462e+03 2.43920e+04 1.78895e+04 2.09240e+02 3.41560e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59365e+04 -1.77826e+03 -2.58708e+05 6.19159e+02 -1.43559e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59209e+04 -8.76385e+04 1.16475e+06 2.99321e+02 2.08893e+01 Constr. rmsd 3.01952e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32936999 vol min/aver 0.361! load imb.: force 9.9% pme mesh/force 1.054 Step Time 32937000 65874.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35677e+03 2.44954e+04 1.81122e+04 1.85840e+02 3.52915e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62438e+04 -2.57401e+03 -2.58161e+05 6.04215e+02 -1.43208e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49594e+04 -8.82485e+04 1.16490e+06 2.94174e+02 2.07527e+02 Constr. rmsd 3.17983e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32937999 vol min/aver 0.340! load imb.: force 9.9% pme mesh/force 1.110 Step Time 32938000 65876.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32752e+03 2.41435e+04 1.80158e+04 2.02081e+02 3.52386e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62074e+04 -2.71100e+03 -2.58547e+05 6.39769e+02 -1.44198e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52951e+04 -8.89031e+04 1.16484e+06 2.95971e+02 1.18691e+02 Constr. rmsd 3.06898e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32938999 vol min/aver 0.345! load imb.: force 9.1% pme mesh/force 1.046 Step Time 32939000 65878.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49427e+03 2.43797e+04 1.79690e+04 2.02106e+02 3.44293e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63978e+04 -1.81118e+03 -2.59229e+05 6.35302e+02 -1.43519e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53036e+04 -8.82156e+04 1.16506e+06 2.96017e+02 2.23821e+02 Constr. rmsd 2.98967e-06 DD step 32939999 vol min/aver 0.343 load imb.: force 12.1% pme mesh/force 1.114 Step Time 32940000 65880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40756e+03 2.46278e+04 1.80269e+04 2.23115e+02 3.42940e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60585e+04 -2.52698e+03 -2.58415e+05 6.15848e+02 -1.43553e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52035e+04 -8.83496e+04 1.16506e+06 2.95481e+02 -2.14187e+02 Constr. rmsd 2.99229e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32940999 vol min/aver 0.346! load imb.: force 12.1% pme mesh/force 1.046 Step Time 32941000 65882.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41056e+03 2.43203e+04 1.79932e+04 1.52877e+02 3.42216e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59529e+04 -1.90799e+03 -2.59370e+05 6.39222e+02 -1.44387e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55634e+04 -8.88238e+04 1.16511e+06 2.97407e+02 -2.59646e+00 Constr. rmsd 2.95911e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32941999 vol min/aver 0.348! load imb.: force 11.4% pme mesh/force 1.053 Step Time 32942000 65884.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43442e+03 2.47038e+04 1.78841e+04 1.67679e+02 3.50957e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59918e+04 -2.31283e+03 -2.58552e+05 6.41355e+02 -1.43533e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61016e+04 -8.74310e+04 1.16511e+06 3.00288e+02 -2.30287e+02 Constr. rmsd 3.10601e-06 DD step 32942999 vol min/aver 0.355 load imb.: force 7.3% pme mesh/force 1.109 Step Time 32943000 65886.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65581e+03 2.46091e+04 1.78696e+04 1.70285e+02 3.46860e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61242e+04 -2.10390e+03 -2.59204e+05 6.24064e+02 -1.43786e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53575e+04 -8.84285e+04 1.16515e+06 2.96305e+02 -4.13967e+01 Constr. rmsd 2.99277e-06 DD step 32943999 vol min/aver 0.370 load imb.: force 9.1% pme mesh/force 1.052 Step Time 32944000 65888.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49457e+03 2.47119e+04 1.78470e+04 2.49778e+02 3.38669e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59729e+04 -2.59120e+03 -2.58550e+05 6.33898e+02 -1.43844e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57052e+04 -8.81391e+04 1.16508e+06 2.98166e+02 -3.65284e+02 Constr. rmsd 3.09056e-06 DD step 32944999 vol min/aver 0.362 load imb.: force 9.1% pme mesh/force 1.074 Step Time 32945000 65890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64417e+03 2.41924e+04 1.79117e+04 2.08198e+02 3.43672e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62024e+04 -2.04142e+03 -2.58861e+05 6.18582e+02 -1.43689e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56323e+04 -8.80563e+04 1.16522e+06 2.97776e+02 -7.07332e+01 Constr. rmsd 3.07009e-06 DD step 32945999 vol min/aver 0.351 load imb.: force 8.8% pme mesh/force 1.122 Step Time 32946000 65892.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45789e+03 2.44528e+04 1.78657e+04 2.33166e+02 3.34076e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62416e+04 -2.57216e+03 -2.59243e+05 6.37328e+02 -1.44586e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52533e+04 -8.93323e+04 1.16522e+06 2.95747e+02 -2.37560e+02 Constr. rmsd 3.18759e-06 DD step 32946999 vol min/aver 0.346 load imb.: force 13.0% pme mesh/force 1.078 Step Time 32947000 65894.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27469e+03 2.43204e+04 1.78739e+04 1.96193e+02 3.39090e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61134e+04 -2.03780e+03 -2.59791e+05 6.27250e+02 -1.45032e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48890e+04 -9.01434e+04 1.16550e+06 2.93797e+02 2.41264e+02 Constr. rmsd 2.83768e-06 DD step 32947999 vol min/aver 0.346 load imb.: force 12.0% pme mesh/force 1.078 Step Time 32948000 65896.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35575e+03 2.41493e+04 1.78319e+04 1.60305e+02 3.30587e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61938e+04 -2.34249e+03 -2.59016e+05 6.13161e+02 -1.44749e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47938e+04 -8.99548e+04 1.16546e+06 2.93288e+02 -9.90312e+01 Constr. rmsd 3.04526e-06 DD step 32948999 vol min/aver 0.350 load imb.: force 9.4% pme mesh/force 1.106 Step Time 32949000 65898.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39590e+03 2.40202e+04 1.79893e+04 1.96943e+02 3.48017e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58971e+04 -2.28341e+03 -2.59376e+05 5.91125e+02 -1.45088e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53766e+04 -8.97116e+04 1.16546e+06 2.96407e+02 4.24375e+01 Constr. rmsd 3.10008e-06 DD step 32949999 vol min/aver 0.327 load imb.: force 10.6% pme mesh/force 1.076 Step Time 32950000 65900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50827e+03 2.43602e+04 1.78864e+04 1.65244e+02 3.51709e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62228e+04 -2.05249e+03 -2.59307e+05 6.45821e+02 -1.44053e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49344e+04 -8.91189e+04 1.16559e+06 2.94040e+02 2.46424e+02 Constr. rmsd 2.90147e-06 DD step 32950999 vol min/aver 0.295 load imb.: force 11.2% pme mesh/force 1.113 Step Time 32951000 65902.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47740e+03 2.46402e+04 1.77395e+04 1.47999e+02 3.37141e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58462e+04 -1.90963e+03 -2.59232e+05 6.36297e+02 -1.44283e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59661e+04 -8.83168e+04 1.16555e+06 2.99563e+02 4.53281e+02 Constr. rmsd 3.06237e-06 DD step 32951999 vol min/aver 0.298 load imb.: force 11.7% pme mesh/force 1.079 Step Time 32952000 65904.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65567e+03 2.45793e+04 1.79446e+04 1.65411e+02 3.31297e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58102e+04 -2.17024e+03 -2.58513e+05 6.31233e+02 -1.43584e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52417e+04 -8.83426e+04 1.16562e+06 2.95685e+02 -3.01366e+01 Constr. rmsd 3.02354e-06 DD step 32952999 vol min/aver 0.300 load imb.: force 13.2% pme mesh/force 1.067 Step Time 32953000 65906.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50406e+03 2.45407e+04 1.79585e+04 1.74927e+02 3.47579e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59757e+04 -2.53059e+03 -2.59058e+05 6.61540e+02 -1.44297e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47321e+04 -8.95649e+04 1.16559e+06 2.92958e+02 -1.65887e+02 Constr. rmsd 3.03661e-06 DD step 32953999 vol min/aver 0.327 load imb.: force 8.8% pme mesh/force 1.091 Step Time 32954000 65908.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45186e+03 2.42082e+04 1.79983e+04 1.93505e+02 3.48545e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57632e+04 -3.01113e+03 -2.57664e+05 6.17547e+02 -1.43957e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54174e+04 -8.85397e+04 1.16560e+06 2.96626e+02 1.45423e+02 Constr. rmsd 3.12839e-06 DD step 32954999 vol min/aver 0.338 load imb.: force 12.5% pme mesh/force 1.106 Step Time 32955000 65910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41424e+03 2.46158e+04 1.78986e+04 2.33085e+02 3.53429e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59162e+04 -2.38424e+03 -2.58952e+05 6.04982e+02 -1.44119e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60786e+04 -8.80409e+04 1.16572e+06 3.00165e+02 4.84826e+02 Constr. rmsd 3.03775e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32955999 vol min/aver 0.330! load imb.: force 9.8% pme mesh/force 1.129 Step Time 32956000 65912.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49866e+03 2.46064e+04 1.80354e+04 1.96460e+02 3.34221e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59592e+04 -2.99487e+03 -2.58446e+05 6.25366e+02 -1.44177e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60035e+04 -8.81735e+04 1.16581e+06 2.99763e+02 4.15830e+01 Constr. rmsd 2.95908e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32956999 vol min/aver 0.327! load imb.: force 10.2% pme mesh/force 1.105 Step Time 32957000 65914.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58926e+03 2.44709e+04 1.78169e+04 1.87123e+02 3.48677e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59236e+04 -2.42120e+03 -2.58475e+05 5.68077e+02 -1.43853e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52014e+04 -8.86520e+04 1.16579e+06 2.95470e+02 3.81719e+02 Constr. rmsd 2.95289e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32957999 vol min/aver 0.368! load imb.: force 10.7% pme mesh/force 1.127 Step Time 32958000 65916.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56969e+03 2.45052e+04 1.79043e+04 1.73020e+02 3.47043e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59604e+04 -3.11462e+03 -2.57107e+05 6.34985e+02 -1.43003e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49401e+04 -8.80632e+04 1.16570e+06 2.94071e+02 -3.00064e+02 Constr. rmsd 3.14885e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32958999 vol min/aver 0.335! load imb.: force 11.8% pme mesh/force 1.100 Step Time 32959000 65918.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36930e+03 2.45908e+04 1.79900e+04 1.65673e+02 3.42287e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58939e+04 -2.57859e+03 -2.58396e+05 6.38445e+02 -1.43903e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47814e+04 -8.91221e+04 1.16581e+06 2.93222e+02 -9.40288e+01 Constr. rmsd 2.90439e-06 DD step 32959999 vol min/aver 0.321 load imb.: force 9.6% pme mesh/force 1.073 Step Time 32960000 65920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36599e+03 2.48600e+04 1.79564e+04 1.78205e+02 3.36697e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56762e+04 -2.87870e+03 -2.57588e+05 6.63417e+02 -1.43400e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55089e+04 -8.78907e+04 1.16566e+06 2.97116e+02 -6.50807e+01 Constr. rmsd 2.97394e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32960999 vol min/aver 0.275! load imb.: force 8.3% pme mesh/force 1.118 Step Time 32961000 65922.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47150e+03 2.42090e+04 1.78663e+04 1.92109e+02 3.38576e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61582e+04 -1.87412e+03 -2.59328e+05 6.56507e+02 -1.44262e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58734e+04 -8.83890e+04 1.16588e+06 2.99066e+02 9.85650e+01 Constr. rmsd 2.92794e-06 DD step 32961999 vol min/aver 0.317 load imb.: force 9.3% pme mesh/force 1.096 Step Time 32962000 65924.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54576e+03 2.45360e+04 1.80164e+04 2.13503e+02 3.34755e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56694e+04 -2.10625e+03 -2.58646e+05 6.05611e+02 -1.43818e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52087e+04 -8.86091e+04 1.16589e+06 2.95508e+02 1.85303e+02 Constr. rmsd 2.94777e-06 DD step 32962999 vol min/aver 0.291 load imb.: force 13.1% pme mesh/force 1.075 Step Time 32963000 65926.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54941e+03 2.46243e+04 1.77571e+04 1.92222e+02 3.35287e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60143e+04 -2.00162e+03 -2.58754e+05 6.22382e+02 -1.43643e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46853e+04 -8.89581e+04 1.16590e+06 2.92707e+02 -7.89414e+01 Constr. rmsd 2.98790e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32963999 vol min/aver 0.266! load imb.: force 12.4% pme mesh/force 1.098 Step Time 32964000 65928.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44274e+03 2.46044e+04 1.80057e+04 1.67818e+02 3.42127e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62237e+04 -2.77019e+03 -2.58049e+05 6.28256e+02 -1.43325e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50059e+04 -8.83195e+04 1.16598e+06 2.94423e+02 -2.33489e+02 Constr. rmsd 3.05662e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32964999 vol min/aver 0.278! load imb.: force 7.9% pme mesh/force 1.132 Step Time 32965000 65930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41953e+03 2.43171e+04 1.79333e+04 1.51697e+02 3.45364e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60675e+04 -2.59314e+03 -2.59092e+05 6.42274e+02 -1.44700e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54413e+04 -8.92585e+04 1.16606e+06 2.96754e+02 -5.57756e+02 Constr. rmsd 3.15707e-06 DD step 32965999 vol min/aver 0.302 load imb.: force 9.5% pme mesh/force 1.108 Step Time 32966000 65932.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63830e+03 2.39792e+04 1.82355e+04 1.58237e+02 3.36268e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58591e+04 -2.34546e+03 -2.59155e+05 6.34149e+02 -1.44633e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47408e+04 -8.98923e+04 1.16613e+06 2.93004e+02 -2.69294e+02 Constr. rmsd 3.11098e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32966999 vol min/aver 0.304! load imb.: force 11.2% pme mesh/force 1.096 Step Time 32967000 65934.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44385e+03 2.47697e+04 1.79878e+04 2.48055e+02 3.29397e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60298e+04 -2.63256e+03 -2.58578e+05 6.29602e+02 -1.43808e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51790e+04 -8.86287e+04 1.16632e+06 2.95350e+02 -6.87137e+01 Constr. rmsd 3.02327e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32967999 vol min/aver 0.307! load imb.: force 12.0% pme mesh/force 1.097 Step Time 32968000 65936.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53818e+03 2.45504e+04 1.80194e+04 1.80359e+02 3.45959e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63092e+04 -2.65179e+03 -2.58960e+05 6.19037e+02 -1.43935e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56851e+04 -8.82503e+04 1.16627e+06 2.98059e+02 2.78719e+02 Constr. rmsd 2.95016e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32968999 vol min/aver 0.305! load imb.: force 11.9% pme mesh/force 1.078 Step Time 32969000 65938.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27477e+03 2.43989e+04 1.79066e+04 2.14570e+02 3.39586e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60809e+04 -2.73410e+03 -2.58842e+05 6.13138e+02 -1.44691e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55787e+04 -8.91127e+04 1.16624e+06 2.97489e+02 1.73182e+02 Constr. rmsd 3.02025e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32969999 vol min/aver 0.325! load imb.: force 13.0% pme mesh/force 1.069 Step Time 32970000 65940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47100e+03 2.45820e+04 1.80284e+04 1.72203e+02 3.52358e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58824e+04 -2.01840e+03 -2.59217e+05 6.43179e+02 -1.43933e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53559e+04 -8.85771e+04 1.16627e+06 2.96297e+02 1.49470e+02 Constr. rmsd 3.16773e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32970999 vol min/aver 0.337! load imb.: force 9.3% pme mesh/force 1.117 Step Time 32971000 65942.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59101e+03 2.42946e+04 1.77570e+04 1.68726e+02 3.49123e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59095e+04 -2.07345e+03 -2.59299e+05 6.33587e+02 -1.44527e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51421e+04 -8.93847e+04 1.16643e+06 2.95152e+02 3.17815e+02 Constr. rmsd 2.97918e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32971999 vol min/aver 0.336! load imb.: force 10.2% pme mesh/force 1.060 Step Time 32972000 65944.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58592e+03 2.40874e+04 1.79502e+04 1.66401e+02 3.33646e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58917e+04 -2.56353e+03 -2.59189e+05 6.67333e+02 -1.45067e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43654e+04 -9.07014e+04 1.16639e+06 2.90995e+02 -3.82361e+02 Constr. rmsd 2.99880e-06 DD step 32972999 vol min/aver 0.341 load imb.: force 8.5% pme mesh/force 1.092 Step Time 32973000 65946.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57383e+03 2.41300e+04 1.77513e+04 1.70033e+02 3.41749e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61695e+04 -2.42345e+03 -2.59166e+05 5.97646e+02 -1.44779e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49820e+04 -8.97973e+04 1.16644e+06 2.94295e+02 -5.88877e+01 Constr. rmsd 3.02442e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32973999 vol min/aver 0.347! load imb.: force 9.1% pme mesh/force 1.127 Step Time 32974000 65948.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46486e+03 2.45254e+04 1.77817e+04 1.91380e+02 3.51354e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62029e+04 -2.35256e+03 -2.59418e+05 6.35281e+02 -1.44456e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57522e+04 -8.87033e+04 1.16652e+06 2.98418e+02 3.02935e+02 Constr. rmsd 2.97217e-06 DD step 32974999 vol min/aver 0.344 load imb.: force 11.6% pme mesh/force 1.087 Step Time 32975000 65950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44065e+03 2.45427e+04 1.78659e+04 1.93785e+02 3.38898e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60111e+04 -2.44148e+03 -2.58907e+05 6.20430e+02 -1.44285e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52987e+04 -8.89863e+04 1.16656e+06 2.95990e+02 3.59887e+02 Constr. rmsd 2.90740e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32975999 vol min/aver 0.355! load imb.: force 9.8% pme mesh/force 1.083 Step Time 32976000 65952.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49146e+03 2.43546e+04 1.78295e+04 2.16085e+02 3.32334e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58296e+04 -2.20730e+03 -2.58775e+05 6.29409e+02 -1.44309e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49895e+04 -8.93191e+04 1.16639e+06 2.94335e+02 -1.28150e+02 Constr. rmsd 2.94805e-06 DD step 32976999 vol min/aver 0.358 load imb.: force 13.7% pme mesh/force 1.062 Step Time 32977000 65954.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51644e+03 2.44829e+04 1.78788e+04 1.77381e+02 3.38665e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62590e+04 -2.31173e+03 -2.59327e+05 6.31388e+02 -1.44306e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55495e+04 -8.87567e+04 1.16650e+06 2.97333e+02 3.72676e+01 Constr. rmsd 2.85480e-06 DD step 32977999 vol min/aver 0.359 load imb.: force 12.0% pme mesh/force 1.124 Step Time 32978000 65956.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36681e+03 2.42581e+04 1.80184e+04 1.63264e+02 3.42723e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57899e+04 -2.11181e+03 -2.59351e+05 6.13359e+02 -1.44826e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51726e+04 -8.96534e+04 1.16640e+06 2.95315e+02 4.65487e+01 Constr. rmsd 3.03725e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 32978999 vol min/aver 0.331! load imb.: force 9.5% pme mesh/force 1.097 Step Time 32979000 65958.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46911e+03 2.42035e+04 1.80061e+04 1.74158e+02 3.50133e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59031e+04 -2.47324e+03 -2.58990e+05 6.03249e+02 -1.44602e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56213e+04 -8.89808e+04 1.16647e+06 2.97717e+02 2.38450e+02 Constr. rmsd 2.99954e-06 DD step 32979999 vol min/aver 0.332 load imb.: force 10.8% pme mesh/force 1.051 Step Time 32980000 65960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57045e+03 2.44848e+04 1.77885e+04 1.85363e+02 3.31258e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60182e+04 -2.86847e+03 -2.58765e+05 6.20477e+02 -1.44654e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48905e+04 -8.97631e+04 1.16661e+06 2.93806e+02 -4.66814e+02 Constr. rmsd 2.99111e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32980999 vol min/aver 0.355! load imb.: force 8.0% pme mesh/force 1.106 Step Time 32981000 65962.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62526e+03 2.40580e+04 1.79211e+04 2.09354e+02 3.41312e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58493e+04 -2.78423e+03 -2.58842e+05 6.27583e+02 -1.44922e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46799e+04 -9.02423e+04 1.16667e+06 2.92678e+02 -1.80911e+02 Constr. rmsd 2.96752e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32981999 vol min/aver 0.317! load imb.: force 14.2% pme mesh/force 1.047 Step Time 32982000 65964.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37041e+03 2.38943e+04 1.79239e+04 2.25948e+02 3.45224e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59485e+04 -2.39528e+03 -2.60182e+05 6.51118e+02 -1.46110e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46670e+04 -9.14434e+04 1.16687e+06 2.92609e+02 -1.37574e+01 Constr. rmsd 2.91136e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32982999 vol min/aver 0.312! load imb.: force 9.5% pme mesh/force 1.061 Step Time 32983000 65966.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46331e+03 2.42119e+04 1.78608e+04 1.85279e+02 3.41981e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56384e+04 -2.61454e+03 -2.58974e+05 6.06354e+02 -1.45203e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41973e+04 -9.10054e+04 1.16681e+06 2.90095e+02 5.37478e+01 Constr. rmsd 2.97800e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32983999 vol min/aver 0.320! load imb.: force 7.3% pme mesh/force 1.049 Step Time 32984000 65968.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47576e+03 2.44026e+04 1.79256e+04 1.42270e+02 3.33427e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56120e+04 -2.28004e+03 -2.59303e+05 6.48450e+02 -1.45042e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48878e+04 -9.01541e+04 1.16692e+06 2.93791e+02 -4.97897e+02 Constr. rmsd 2.89003e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32984999 vol min/aver 0.312! load imb.: force 9.5% pme mesh/force 1.087 Step Time 32985000 65970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57175e+03 2.44309e+04 1.76885e+04 1.93179e+02 3.19578e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59314e+04 -2.00738e+03 -2.59696e+05 5.96857e+02 -1.45095e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53240e+04 -8.97714e+04 1.16681e+06 2.96126e+02 -4.67843e+02 Constr. rmsd 3.08058e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32985999 vol min/aver 0.304! load imb.: force 9.7% pme mesh/force 1.101 Step Time 32986000 65972.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39947e+03 2.46218e+04 1.78098e+04 1.98637e+02 3.43353e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58759e+04 -1.97097e+03 -2.59478e+05 6.24030e+02 -1.44486e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43008e+04 -9.01847e+04 1.16676e+06 2.90649e+02 2.87070e+02 Constr. rmsd 2.93312e-06 DD step 32986999 vol min/aver 0.281 load imb.: force 10.8% pme mesh/force 1.103 Step Time 32987000 65974.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68040e+03 2.42184e+04 1.77125e+04 1.93553e+02 3.32835e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60390e+04 -2.23772e+03 -2.59155e+05 6.57388e+02 -1.44563e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50146e+04 -8.95488e+04 1.16682e+06 2.94470e+02 -4.80885e+02 Constr. rmsd 3.02730e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32987999 vol min/aver 0.308! load imb.: force 8.9% pme mesh/force 1.092 Step Time 32988000 65976.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40530e+03 2.42998e+04 1.79350e+04 1.62100e+02 3.45104e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61186e+04 -2.11491e+03 -2.59388e+05 6.85224e+02 -1.44446e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57590e+04 -8.86870e+04 1.16684e+06 2.98454e+02 -7.81156e+01 Constr. rmsd 3.01374e-06 DD step 32988999 vol min/aver 0.347 load imb.: force 7.8% pme mesh/force 1.104 Step Time 32989000 65978.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48505e+03 2.46692e+04 1.78167e+04 1.90520e+02 3.43162e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58855e+04 -2.70625e+03 -2.58751e+05 6.19824e+02 -1.44359e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56346e+04 -8.87242e+04 1.16692e+06 2.97788e+02 -7.70281e+01 Constr. rmsd 2.97593e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32989999 vol min/aver 0.348! load imb.: force 11.0% pme mesh/force 1.127 Step Time 32990000 65980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42614e+03 2.47550e+04 1.78773e+04 1.63396e+02 3.48232e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62175e+04 -1.46897e+03 -2.60295e+05 6.00757e+02 -1.44242e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49515e+04 -8.92904e+04 1.16685e+06 2.94132e+02 4.61570e+02 Constr. rmsd 2.85519e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32990999 vol min/aver 0.347! load imb.: force 10.3% pme mesh/force 1.071 Step Time 32991000 65982.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42718e+03 2.44644e+04 1.79017e+04 1.88233e+02 3.35933e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59831e+04 -2.89407e+03 -2.58394e+05 6.28514e+02 -1.44336e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49375e+04 -8.93985e+04 1.16698e+06 2.94057e+02 -7.78061e+01 Constr. rmsd 2.98226e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32991999 vol min/aver 0.330! load imb.: force 9.5% pme mesh/force 1.083 Step Time 32992000 65984.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53125e+03 2.44815e+04 1.79839e+04 1.71239e+02 3.44247e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59781e+04 -2.51656e+03 -2.59036e+05 6.22871e+02 -1.44342e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56415e+04 -8.87001e+04 1.16702e+06 2.97826e+02 -1.63958e+02 Constr. rmsd 3.12914e-06 DD step 32992999 vol min/aver 0.344 load imb.: force 10.1% pme mesh/force 1.065 Step Time 32993000 65986.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57052e+03 2.42291e+04 1.79058e+04 1.70942e+02 3.45595e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60617e+04 -2.27320e+03 -2.59322e+05 6.33851e+02 -1.44568e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51328e+04 -8.94347e+04 1.16703e+06 2.95102e+02 -2.24891e+02 Constr. rmsd 2.97613e-06 DD step 32993999 vol min/aver 0.351 load imb.: force 10.3% pme mesh/force 1.066 Step Time 32994000 65988.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63966e+03 2.43173e+04 1.78946e+04 1.97611e+02 3.42901e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58378e+04 -2.50602e+03 -2.58682e+05 6.21205e+02 -1.44251e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48573e+04 -8.93932e+04 1.16725e+06 2.93628e+02 1.96351e+02 Constr. rmsd 3.05908e-06 DD step 32994999 vol min/aver 0.326 load imb.: force 10.5% pme mesh/force 1.085 Step Time 32995000 65990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28308e+03 2.47589e+04 1.78243e+04 1.91189e+02 3.37279e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59357e+04 -1.97824e+03 -2.59322e+05 5.87297e+02 -1.44347e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56914e+04 -8.86554e+04 1.16723e+06 2.98092e+02 6.89619e+01 Constr. rmsd 3.02416e-06 DD step 32995999 vol min/aver 0.344 load imb.: force 8.3% pme mesh/force 1.116 Step Time 32996000 65992.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46439e+03 2.43706e+04 1.80086e+04 1.89467e+02 3.42517e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59155e+04 -2.27030e+03 -2.58887e+05 6.26608e+02 -1.44157e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49436e+04 -8.92136e+04 1.16732e+06 2.94090e+02 -7.34259e+01 Constr. rmsd 2.91327e-06 DD step 32996999 vol min/aver 0.346 load imb.: force 10.3% pme mesh/force 1.061 Step Time 32997000 65994.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53089e+03 2.42305e+04 1.78518e+04 2.07177e+02 3.41297e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61153e+04 -1.54864e+03 -2.60098e+05 6.22923e+02 -1.44675e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49481e+04 -8.97272e+04 1.16735e+06 2.94114e+02 1.55944e+02 Constr. rmsd 3.01656e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32997999 vol min/aver 0.327! load imb.: force 10.6% pme mesh/force 1.102 Step Time 32998000 65996.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44862e+03 2.43362e+04 1.79253e+04 1.54637e+02 3.42443e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60044e+04 -2.60448e+03 -2.58969e+05 6.11552e+02 -1.44668e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55078e+04 -8.91601e+04 1.16737e+06 2.97110e+02 7.33350e+00 Constr. rmsd 3.04515e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32998999 vol min/aver 0.342! load imb.: force 10.3% pme mesh/force 1.055 Step Time 32999000 65998.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39990e+03 2.44370e+04 1.76954e+04 1.56343e+02 3.46123e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58643e+04 -2.57596e+03 -2.58918e+05 6.24153e+02 -1.44856e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51211e+04 -8.97348e+04 1.16737e+06 2.95040e+02 -2.50040e+02 Constr. rmsd 3.00988e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32999999 vol min/aver 0.330! load imb.: force 10.5% pme mesh/force 1.096 Step Time 33000000 66000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47811e+03 2.43285e+04 1.77605e+04 1.98489e+02 3.44271e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59718e+04 -1.45167e+03 -2.60475e+05 6.12177e+02 -1.45134e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50881e+04 -9.00462e+04 1.16736e+06 2.94863e+02 2.88957e+02 Constr. rmsd 3.05375e-06 DD step 33000999 vol min/aver 0.344 load imb.: force 9.1% pme mesh/force 1.116 Step Time 33001000 66002.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49499e+03 2.46870e+04 1.77624e+04 1.61401e+02 3.47824e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62059e+04 -1.80901e+03 -2.59613e+05 5.83369e+02 -1.44048e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52933e+04 -8.87550e+04 1.16729e+06 2.95961e+02 1.22267e+02 Constr. rmsd 2.91471e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33001999 vol min/aver 0.344! load imb.: force 11.7% pme mesh/force 1.122 Step Time 33002000 66004.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64713e+03 2.40185e+04 1.79191e+04 1.91673e+02 3.41981e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58469e+04 -2.25858e+03 -2.59046e+05 6.26618e+02 -1.44635e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49693e+04 -8.96652e+04 1.16738e+06 2.94227e+02 -4.00747e+02 Constr. rmsd 2.84338e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33002999 vol min/aver 0.343! load imb.: force 9.7% pme mesh/force 1.079 Step Time 33003000 66006.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42444e+03 2.41713e+04 1.78185e+04 1.99826e+02 3.34859e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60508e+04 -1.40491e+03 -2.60644e+05 6.12414e+02 -1.45423e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51221e+04 -9.03006e+04 1.16751e+06 2.95045e+02 7.13232e+01 Constr. rmsd 3.00232e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33003999 vol min/aver 0.313! load imb.: force 7.8% pme mesh/force 1.131 Step Time 33004000 66008.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60499e+03 2.41514e+04 1.78970e+04 2.05238e+02 3.46161e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62063e+04 -2.16575e+03 -2.59198e+05 6.05847e+02 -1.44231e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50160e+04 -8.92150e+04 1.16753e+06 2.94477e+02 4.44701e+02 Constr. rmsd 2.98940e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33004999 vol min/aver 0.307! load imb.: force 10.8% pme mesh/force 1.083 Step Time 33005000 66010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57449e+03 2.45580e+04 1.78111e+04 1.56430e+02 3.39376e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61552e+04 -2.85246e+03 -2.58856e+05 6.14814e+02 -1.44444e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55443e+04 -8.89001e+04 1.16743e+06 2.97305e+02 -5.43925e+02 Constr. rmsd 3.05108e-06 DD step 33005999 vol min/aver 0.310 load imb.: force 11.4% pme mesh/force 1.090 Step Time 33006000 66012.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43555e+03 2.47919e+04 1.78533e+04 2.03337e+02 3.38377e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57995e+04 -1.67037e+03 -2.59481e+05 6.05824e+02 -1.44078e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56034e+04 -8.84750e+04 1.16744e+06 2.97622e+02 -4.63361e+01 Constr. rmsd 2.96101e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33006999 vol min/aver 0.275! load imb.: force 15.8% pme mesh/force 1.107 Step Time 33007000 66014.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65058e+03 2.42770e+04 1.78788e+04 2.11939e+02 3.42707e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59351e+04 -2.91632e+03 -2.58158e+05 5.90122e+02 -1.44104e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55127e+04 -8.85911e+04 1.16741e+06 2.97136e+02 -2.67399e+02 Constr. rmsd 2.95694e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33007999 vol min/aver 0.284! load imb.: force 9.6% pme mesh/force 1.104 Step Time 33008000 66016.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44974e+03 2.44680e+04 1.79018e+04 1.88249e+02 3.38844e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60993e+04 -1.44380e+03 -2.59861e+05 6.29944e+02 -1.44180e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60497e+04 -8.81300e+04 1.16746e+06 3.00010e+02 1.95256e+02 Constr. rmsd 3.02189e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33008999 vol min/aver 0.326! load imb.: force 12.6% pme mesh/force 1.134 Step Time 33009000 66018.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44059e+03 2.42500e+04 1.80449e+04 2.05065e+02 3.50638e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59681e+04 -1.66447e+03 -2.59407e+05 6.17755e+02 -1.44039e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52671e+04 -8.87718e+04 1.16742e+06 2.95821e+02 3.41964e+02 Constr. rmsd 3.12715e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33009999 vol min/aver 0.305! load imb.: force 12.3% pme mesh/force 1.095 Step Time 33010000 66020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36876e+03 2.44306e+04 1.79354e+04 1.79611e+02 3.43793e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61637e+04 -2.19452e+03 -2.59113e+05 6.42715e+02 -1.44149e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51561e+04 -8.89927e+04 1.16740e+06 2.95227e+02 1.57422e+02 Constr. rmsd 2.94050e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33010999 vol min/aver 0.308! load imb.: force 11.0% pme mesh/force 1.114 Step Time 33011000 66022.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44903e+03 2.46432e+04 1.77513e+04 2.06399e+02 3.43415e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61035e+04 -1.66852e+03 -2.59224e+05 6.06799e+02 -1.43698e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62204e+04 -8.74776e+04 1.16749e+06 3.00924e+02 2.02751e+02 Constr. rmsd 2.94577e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33011999 vol min/aver 0.318! load imb.: force 13.6% pme mesh/force 1.099 Step Time 33012000 66024.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56381e+03 2.44018e+04 1.78485e+04 1.89874e+02 3.46043e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63011e+04 -2.07249e+03 -2.58717e+05 6.19942e+02 -1.43404e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52162e+04 -8.81875e+04 1.16747e+06 2.95549e+02 7.38733e+01 Constr. rmsd 3.09691e-06 DD step 33012999 vol min/aver 0.330 load imb.: force 8.6% pme mesh/force 1.147 Step Time 33013000 66026.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64809e+03 2.46327e+04 1.77903e+04 2.08460e+02 3.45696e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62436e+04 -2.73276e+03 -2.58429e+05 6.62337e+02 -1.43520e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58080e+04 -8.77116e+04 1.16751e+06 2.98716e+02 -4.73227e+02 Constr. rmsd 3.21633e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33013999 vol min/aver 0.330! load imb.: force 11.4% pme mesh/force 1.042 Step Time 33014000 66028.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47113e+03 2.46770e+04 1.77958e+04 1.75774e+02 3.38063e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63522e+04 -2.60787e+03 -2.58070e+05 6.15813e+02 -1.43209e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59742e+04 -8.72349e+04 1.16750e+06 2.99606e+02 -3.11628e+02 Constr. rmsd 3.09289e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33014999 vol min/aver 0.329! load imb.: force 9.5% pme mesh/force 1.087 Step Time 33015000 66030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24320e+03 2.46194e+04 1.79094e+04 1.97076e+02 3.46262e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62936e+04 -2.33812e+03 -2.59009e+05 6.75968e+02 -1.43946e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50446e+04 -8.89019e+04 1.16763e+06 2.94630e+02 2.49011e+02 Constr. rmsd 2.98702e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33015999 vol min/aver 0.334! load imb.: force 11.7% pme mesh/force 1.085 Step Time 33016000 66032.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56656e+03 2.44774e+04 1.77923e+04 1.99449e+02 3.27829e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61096e+04 -1.64178e+03 -2.59476e+05 5.98669e+02 -1.44096e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46615e+04 -8.94345e+04 1.16772e+06 2.92580e+02 -3.74891e+02 Constr. rmsd 3.02288e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33016999 vol min/aver 0.340! load imb.: force 9.1% pme mesh/force 1.094 Step Time 33017000 66034.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60471e+03 2.40942e+04 1.77166e+04 1.73938e+02 3.47514e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65440e+04 -1.70636e+03 -2.59824e+05 6.25976e+02 -1.44296e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48850e+04 -8.94108e+04 1.16771e+06 2.93776e+02 1.90077e+02 Constr. rmsd 3.00580e-06 DD step 33017999 vol min/aver 0.336 load imb.: force 11.1% pme mesh/force 1.071 Step Time 33018000 66036.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69960e+03 2.42620e+04 1.76868e+04 1.68797e+02 3.31196e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61995e+04 -2.33958e+03 -2.59292e+05 6.67566e+02 -1.44635e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47974e+04 -8.98376e+04 1.16786e+06 2.93307e+02 -5.85787e+02 Constr. rmsd 2.83480e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33018999 vol min/aver 0.344! load imb.: force 9.5% pme mesh/force 1.076 Step Time 33019000 66038.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48365e+03 2.43489e+04 1.78591e+04 1.79778e+02 3.45198e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63491e+04 -2.07614e+03 -2.59445e+05 6.31196e+02 -1.44218e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48352e+04 -8.93823e+04 1.16790e+06 2.93510e+02 -2.98508e+02 Constr. rmsd 2.96850e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33019999 vol min/aver 0.356! load imb.: force 10.2% pme mesh/force 1.103 Step Time 33020000 66040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60183e+03 2.45890e+04 1.77515e+04 1.65019e+02 3.38651e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64304e+04 -1.82541e+03 -2.59057e+05 6.51232e+02 -1.43307e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46644e+04 -8.86422e+04 1.16787e+06 2.92595e+02 -1.11323e+02 Constr. rmsd 2.93306e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33020999 vol min/aver 0.349! load imb.: force 9.6% pme mesh/force 1.110 Step Time 33021000 66042.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41840e+03 2.40167e+04 1.78594e+04 1.93641e+02 3.51243e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66274e+04 -2.08306e+03 -2.59527e+05 6.12333e+02 -1.44369e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57982e+04 -8.85713e+04 1.16796e+06 2.98664e+02 6.57212e+02 Constr. rmsd 2.92663e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33021999 vol min/aver 0.337! load imb.: force 10.6% pme mesh/force 1.100 Step Time 33022000 66044.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34521e+03 2.43362e+04 1.78493e+04 1.91293e+02 3.31216e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63228e+04 -1.93371e+03 -2.60054e+05 6.15661e+02 -1.45015e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56547e+04 -8.93606e+04 1.16812e+06 2.97896e+02 -6.21709e+01 Constr. rmsd 2.97315e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33022999 vol min/aver 0.341! load imb.: force 13.8% pme mesh/force 1.094 Step Time 33023000 66046.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50628e+03 2.40832e+04 1.77556e+04 1.73988e+02 3.41409e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67376e+04 -1.83632e+03 -2.60057e+05 5.72579e+02 -1.44650e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49223e+04 -8.97277e+04 1.16812e+06 2.93976e+02 1.50568e+02 Constr. rmsd 3.03447e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33023999 vol min/aver 0.365! load imb.: force 9.2% pme mesh/force 1.107 Step Time 33024000 66048.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37198e+03 2.44613e+04 1.77887e+04 1.66925e+02 3.41439e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63540e+04 -1.84884e+03 -2.59256e+05 5.83720e+02 -1.43964e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50901e+04 -8.88739e+04 1.16810e+06 2.94874e+02 1.28255e+01 Constr. rmsd 3.13006e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33024999 vol min/aver 0.343! load imb.: force 9.6% pme mesh/force 1.069 Step Time 33025000 66050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44033e+03 2.42361e+04 1.78659e+04 1.86903e+02 3.52015e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64825e+04 -1.90363e+03 -2.60270e+05 5.58080e+02 -1.44884e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55353e+04 -8.93488e+04 1.16830e+06 2.97257e+02 3.27948e+02 Constr. rmsd 3.01241e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33025999 vol min/aver 0.355! load imb.: force 9.2% pme mesh/force 1.086 Step Time 33026000 66052.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.75386e+03 2.39818e+04 1.77620e+04 2.06301e+02 3.47144e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62900e+04 -2.66232e+03 -2.59046e+05 6.02640e+02 -1.44641e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48186e+04 -8.98222e+04 1.16822e+06 2.93420e+02 -3.94407e+02 Constr. rmsd 3.00029e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33026999 vol min/aver 0.357! load imb.: force 10.0% pme mesh/force 1.067 Step Time 33027000 66054.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48811e+03 2.46108e+04 1.76923e+04 1.82530e+02 3.44788e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61535e+04 -1.86755e+03 -2.60306e+05 6.15292e+02 -1.44983e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53715e+04 -8.96114e+04 1.16837e+06 2.96380e+02 2.73258e+01 Constr. rmsd 2.91598e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33027999 vol min/aver 0.342! load imb.: force 10.8% pme mesh/force 1.117 Step Time 33028000 66056.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64538e+03 2.43928e+04 1.77193e+04 1.72092e+02 3.45692e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60089e+04 -2.09842e+03 -2.59994e+05 6.06111e+02 -1.45091e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42634e+04 -9.08276e+04 1.16846e+06 2.90449e+02 -2.22006e+00 Constr. rmsd 2.93403e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33028999 vol min/aver 0.358! load imb.: force 10.0% pme mesh/force 1.124 Step Time 33029000 66058.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37734e+03 2.43892e+04 1.76219e+04 1.93584e+02 3.43558e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59244e+04 -2.17176e+03 -2.59153e+05 6.44003e+02 -1.44739e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50850e+04 -8.96539e+04 1.16851e+06 2.94846e+02 1.39020e+02 Constr. rmsd 3.02021e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33029999 vol min/aver 0.351! load imb.: force 12.7% pme mesh/force 1.075 Step Time 33030000 66060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51403e+03 2.41978e+04 1.77408e+04 1.46186e+02 3.43548e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63503e+04 -2.58407e+03 -2.59371e+05 6.54755e+02 -1.44916e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48388e+04 -9.00775e+04 1.16846e+06 2.93529e+02 -2.08388e+02 Constr. rmsd 2.98907e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33030999 vol min/aver 0.347! load imb.: force 9.4% pme mesh/force 1.086 Step Time 33031000 66062.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58268e+03 2.44127e+04 1.76865e+04 1.77779e+02 3.39082e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61316e+04 -1.97992e+03 -2.60084e+05 6.04323e+02 -1.45078e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53277e+04 -8.97501e+04 1.16850e+06 2.96146e+02 1.68487e+00 Constr. rmsd 3.13285e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33031999 vol min/aver 0.352! load imb.: force 10.7% pme mesh/force 1.084 Step Time 33032000 66064.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43619e+03 2.46434e+04 1.76537e+04 1.82559e+02 3.33019e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61044e+04 -2.29071e+03 -2.59886e+05 6.34590e+02 -1.45192e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47534e+04 -9.04383e+04 1.16845e+06 2.93072e+02 -1.05372e+02 Constr. rmsd 3.02523e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33032999 vol min/aver 0.353! load imb.: force 9.0% pme mesh/force 1.084 Step Time 33033000 66066.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29913e+03 2.42510e+04 1.79178e+04 1.79873e+02 3.44581e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64058e+04 -2.58228e+03 -2.58518e+05 5.58679e+02 -1.44042e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53505e+04 -8.86916e+04 1.16845e+06 2.96268e+02 -1.03932e+01 Constr. rmsd 3.08405e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33033999 vol min/aver 0.353! load imb.: force 10.5% pme mesh/force 1.067 Step Time 33034000 66068.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35149e+03 2.47186e+04 1.77124e+04 2.01604e+02 3.42682e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64531e+04 -1.82594e+03 -2.59653e+05 6.62580e+02 -1.43952e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52058e+04 -8.87463e+04 1.16856e+06 2.95493e+02 2.46018e+02 Constr. rmsd 2.97565e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33034999 vol min/aver 0.349! load imb.: force 9.6% pme mesh/force 1.114 Step Time 33035000 66070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53042e+03 2.43962e+04 1.78845e+04 1.93138e+02 3.34887e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61966e+04 -2.48753e+03 -2.58310e+05 6.69442e+02 -1.43579e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52504e+04 -8.83285e+04 1.16864e+06 2.95732e+02 -1.12260e+02 Constr. rmsd 3.12396e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33035999 vol min/aver 0.331! load imb.: force 8.1% pme mesh/force 1.079 Step Time 33036000 66072.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44885e+03 2.41928e+04 1.78598e+04 1.90042e+02 3.38678e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65199e+04 -1.96763e+03 -2.59855e+05 5.98681e+02 -1.44626e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53885e+04 -8.92371e+04 1.16882e+06 2.96471e+02 -2.08892e+02 Constr. rmsd 3.06235e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33036999 vol min/aver 0.360! load imb.: force 9.3% pme mesh/force 1.097 Step Time 33037000 66074.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33809e+03 2.43869e+04 1.77802e+04 1.57764e+02 3.44111e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66221e+04 -2.94387e+03 -2.58576e+05 6.12294e+02 -1.44182e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52447e+04 -8.89369e+04 1.16863e+06 2.95701e+02 1.34348e+02 Constr. rmsd 3.19776e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33037999 vol min/aver 0.342! load imb.: force 11.2% pme mesh/force 1.095 Step Time 33038000 66076.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46080e+03 2.46482e+04 1.79277e+04 1.74237e+02 3.41079e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67190e+04 -2.41951e+03 -2.59168e+05 6.12056e+02 -1.43634e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49289e+04 -8.87054e+04 1.16870e+06 2.94011e+02 -7.91743e+01 Constr. rmsd 3.00552e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33038999 vol min/aver 0.346! load imb.: force 8.8% pme mesh/force 1.113 Step Time 33039000 66078.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36801e+03 2.47119e+04 1.76750e+04 1.72317e+02 3.47553e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66452e+04 -2.51452e+03 -2.59021e+05 5.98259e+02 -1.43889e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58697e+04 -8.80194e+04 1.16872e+06 2.99047e+02 2.04968e+02 Constr. rmsd 3.17690e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33039999 vol min/aver 0.348! load imb.: force 9.3% pme mesh/force 1.102 Step Time 33040000 66080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41523e+03 2.39872e+04 1.78116e+04 2.08168e+02 3.44646e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67087e+04 -2.50128e+03 -2.59173e+05 6.44182e+02 -1.44453e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54445e+04 -8.90083e+04 1.16871e+06 2.96771e+02 3.49552e+02 Constr. rmsd 3.00317e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33040999 vol min/aver 0.347! load imb.: force 12.5% pme mesh/force 1.072 Step Time 33041000 66082.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49866e+03 2.42580e+04 1.76749e+04 1.61622e+02 3.46463e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64247e+04 -2.30774e+03 -2.59068e+05 6.59486e+02 -1.44233e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60923e+04 -8.81412e+04 1.16863e+06 3.00238e+02 1.27642e+02 Constr. rmsd 3.03315e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33041999 vol min/aver 0.345! load imb.: force 9.4% pme mesh/force 1.080 Step Time 33042000 66084.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54246e+03 2.41976e+04 1.76814e+04 1.81785e+02 3.32871e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63528e+04 -1.89392e+03 -2.59187e+05 5.92110e+02 -1.44204e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49238e+04 -8.92801e+04 1.16872e+06 2.93984e+02 -6.53243e+02 Constr. rmsd 2.96324e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33042999 vol min/aver 0.337! load imb.: force 8.5% pme mesh/force 1.095 Step Time 33043000 66086.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53809e+03 2.42397e+04 1.79454e+04 1.93327e+02 3.45188e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64668e+04 -2.62278e+03 -2.58683e+05 5.80409e+02 -1.43890e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51601e+04 -8.87302e+04 1.16873e+06 2.95249e+02 -2.73410e+02 Constr. rmsd 2.96213e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33043999 vol min/aver 0.340! load imb.: force 14.5% pme mesh/force 1.104 Step Time 33044000 66088.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57543e+03 2.41200e+04 1.78280e+04 1.74774e+02 3.49807e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63894e+04 -2.59251e+03 -2.58466e+05 6.16130e+02 -1.43857e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59827e+04 -8.78743e+04 1.16876e+06 2.99652e+02 -3.81243e+02 Constr. rmsd 3.11097e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33044999 vol min/aver 0.345! load imb.: force 12.6% pme mesh/force 1.120 Step Time 33045000 66090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50527e+03 2.41955e+04 1.78274e+04 1.83220e+02 3.44450e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64388e+04 -2.73698e+03 -2.58647e+05 6.20647e+02 -1.44168e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56934e+04 -8.84750e+04 1.16893e+06 2.98103e+02 -4.07991e+02 Constr. rmsd 3.00957e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33045999 vol min/aver 0.346! load imb.: force 10.3% pme mesh/force 1.073 Step Time 33046000 66092.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52463e+03 2.40683e+04 1.77704e+04 1.91181e+02 3.48143e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62297e+04 -2.24444e+03 -2.58376e+05 6.41642e+02 -1.43713e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58529e+04 -8.78602e+04 1.16878e+06 2.98957e+02 -1.66547e+02 Constr. rmsd 3.03454e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33046999 vol min/aver 0.350! load imb.: force 12.5% pme mesh/force 1.087 Step Time 33047000 66094.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70510e+03 2.44106e+04 1.78889e+04 2.18514e+02 3.42557e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59501e+04 -2.41785e+03 -2.58389e+05 6.21187e+02 -1.43587e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56125e+04 -8.79748e+04 1.16888e+06 2.97670e+02 -1.11035e+02 Constr. rmsd 3.01543e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33047999 vol min/aver 0.342! load imb.: force 11.6% pme mesh/force 1.069 Step Time 33048000 66096.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43293e+03 2.45162e+04 1.79474e+04 1.73940e+02 3.44116e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60742e+04 -2.24322e+03 -2.58866e+05 6.09341e+02 -1.43914e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51545e+04 -8.87594e+04 1.16910e+06 2.95219e+02 -1.14381e+02 Constr. rmsd 3.01545e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33048999 vol min/aver 0.350! load imb.: force 12.6% pme mesh/force 1.082 Step Time 33049000 66098.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34891e+03 2.43410e+04 1.77509e+04 2.02746e+02 3.40144e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60814e+04 -2.80266e+03 -2.58684e+05 5.92922e+02 -1.44768e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51055e+04 -8.96623e+04 1.16913e+06 2.94956e+02 -5.11411e+01 Constr. rmsd 2.93922e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33049999 vol min/aver 0.355! load imb.: force 11.9% pme mesh/force 1.073 Step Time 33050000 66100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57285e+03 2.45240e+04 1.78154e+04 1.55692e+02 3.45984e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61361e+04 -1.47196e+03 -2.60633e+05 6.05976e+02 -1.44835e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51481e+04 -8.96873e+04 1.16910e+06 2.95184e+02 -2.19874e+00 Constr. rmsd 3.00985e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33050999 vol min/aver 0.342! load imb.: force 10.4% pme mesh/force 1.091 Step Time 33051000 66102.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37217e+03 2.41262e+04 1.79929e+04 1.87916e+02 3.47856e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62629e+04 -1.66421e+03 -2.60402e+05 6.09591e+02 -1.45036e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55308e+04 -8.95056e+04 1.16928e+06 2.97233e+02 5.86084e+02 Constr. rmsd 3.03090e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33051999 vol min/aver 0.358! load imb.: force 10.2% pme mesh/force 1.048 Step Time 33052000 66104.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55075e+03 2.43770e+04 1.77958e+04 1.54445e+02 3.46606e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63378e+04 -1.98960e+03 -2.59941e+05 5.93229e+02 -1.44655e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49363e+04 -8.97187e+04 1.16933e+06 2.94051e+02 -1.92778e+02 Constr. rmsd 3.09962e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33052999 vol min/aver 0.361! load imb.: force 13.4% pme mesh/force 1.093 Step Time 33053000 66106.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41301e+03 2.48122e+04 1.79619e+04 1.98604e+02 3.51396e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62699e+04 -1.43938e+03 -2.60518e+05 6.42323e+02 -1.44146e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52290e+04 -8.89166e+04 1.16936e+06 2.95617e+02 4.21264e+02 Constr. rmsd 2.84221e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33053999 vol min/aver 0.350! load imb.: force 12.0% pme mesh/force 1.104 Step Time 33054000 66108.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41082e+03 2.45704e+04 1.78805e+04 2.03820e+02 3.39395e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61881e+04 -2.62440e+03 -2.58928e+05 6.27259e+02 -1.44278e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55244e+04 -8.87531e+04 1.16946e+06 2.97199e+02 9.58999e+01 Constr. rmsd 3.10529e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33054999 vol min/aver 0.353! load imb.: force 11.3% pme mesh/force 1.127 Step Time 33055000 66110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56182e+03 2.44813e+04 1.80511e+04 2.06656e+02 3.51363e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62813e+04 -2.50270e+03 -2.59533e+05 6.04011e+02 -1.44336e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59436e+04 -8.83927e+04 1.16960e+06 2.99442e+02 -2.27210e+01 Constr. rmsd 3.07563e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33055999 vol min/aver 0.358! load imb.: force 10.1% pme mesh/force 1.073 Step Time 33056000 66112.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56533e+03 2.49117e+04 1.79485e+04 1.95572e+02 3.36915e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61589e+04 -1.69095e+03 -2.60333e+05 6.10218e+02 -1.44264e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46957e+04 -8.95687e+04 1.16964e+06 2.92763e+02 6.96875e+02 Constr. rmsd 2.89400e-06 DD step 33056999 vol min/aver 0.364 load imb.: force 8.2% pme mesh/force 1.116 Step Time 33057000 66114.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55338e+03 2.42769e+04 1.79233e+04 1.65521e+02 3.32958e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59428e+04 -2.14839e+03 -2.59780e+05 6.21195e+02 -1.45116e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50920e+04 -9.00240e+04 1.16963e+06 2.94884e+02 -1.21475e+02 Constr. rmsd 2.90430e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33057999 vol min/aver 0.342! load imb.: force 8.9% pme mesh/force 1.085 Step Time 33058000 66116.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67582e+03 2.44146e+04 1.78922e+04 1.83729e+02 3.56416e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62752e+04 -2.43953e+03 -2.58943e+05 6.15491e+02 -1.43761e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56820e+04 -8.80795e+04 1.16965e+06 2.98042e+02 8.94225e+01 Constr. rmsd 3.00575e-06 DD step 33058999 vol min/aver 0.337 load imb.: force 11.3% pme mesh/force 1.049 Step Time 33059000 66118.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48135e+03 2.42849e+04 1.77621e+04 2.22564e+02 3.47993e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61297e+04 -2.54701e+03 -2.58480e+05 6.14190e+02 -1.44052e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48613e+04 -8.91904e+04 1.16963e+06 2.93649e+02 3.54285e+02 Constr. rmsd 3.03921e-06 DD step 33059999 vol min/aver 0.348 load imb.: force 12.2% pme mesh/force 1.078 Step Time 33060000 66120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43653e+03 2.46844e+04 1.79245e+04 1.95653e+02 3.48767e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59819e+04 -2.84975e+03 -2.58089e+05 6.32112e+02 -1.43596e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52434e+04 -8.83526e+04 1.16962e+06 2.95694e+02 2.85597e+01 Constr. rmsd 3.15211e-06 DD step 33060999 vol min/aver 0.342 load imb.: force 12.1% pme mesh/force 1.082 Step Time 33061000 66122.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47786e+03 2.40542e+04 1.78340e+04 1.82306e+02 3.47705e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61418e+04 -2.38704e+03 -2.58594e+05 6.44227e+02 -1.44170e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54925e+04 -8.86770e+04 1.16956e+06 2.97028e+02 1.36490e+02 Constr. rmsd 3.06864e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33061999 vol min/aver 0.347! load imb.: force 9.8% pme mesh/force 1.105 Step Time 33062000 66124.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63434e+03 2.45737e+04 1.78887e+04 2.04992e+02 3.40388e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60480e+04 -1.94225e+03 -2.59289e+05 6.06706e+02 -1.43871e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60627e+04 -8.78082e+04 1.16969e+06 3.00080e+02 -2.00582e+01 Constr. rmsd 2.98042e-06 DD step 33062999 vol min/aver 0.337 load imb.: force 10.4% pme mesh/force 1.096 Step Time 33063000 66126.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53065e+03 2.42926e+04 1.78377e+04 1.57554e+02 3.49253e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62650e+04 -2.19229e+03 -2.59115e+05 6.06543e+02 -1.44125e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57314e+04 -8.83933e+04 1.16953e+06 2.98306e+02 -9.42004e+01 Constr. rmsd 3.03735e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33063999 vol min/aver 0.349! load imb.: force 10.0% pme mesh/force 1.105 Step Time 33064000 66128.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66162e+03 2.45031e+04 1.79070e+04 1.65455e+02 3.43912e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63013e+04 -2.68051e+03 -2.58126e+05 6.38217e+02 -1.43190e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54925e+04 -8.76980e+04 1.16957e+06 2.97028e+02 -2.67379e+02 Constr. rmsd 2.99913e-06 DD step 33064999 vol min/aver 0.328 load imb.: force 12.5% pme mesh/force 1.058 Step Time 33065000 66130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51054e+03 2.44873e+04 1.77923e+04 1.84436e+02 3.35992e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59635e+04 -2.28566e+03 -2.58815e+05 6.09995e+02 -1.44193e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56459e+04 -8.85469e+04 1.16960e+06 2.97849e+02 -4.40393e+02 Constr. rmsd 2.87142e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33065999 vol min/aver 0.358! load imb.: force 10.1% pme mesh/force 1.107 Step Time 33066000 66132.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49235e+03 2.47817e+04 1.79447e+04 1.79198e+02 3.35598e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61066e+04 -2.45606e+03 -2.59081e+05 6.18972e+02 -1.44057e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53884e+04 -8.86690e+04 1.16990e+06 2.96471e+02 -1.97745e+02 Constr. rmsd 3.16193e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33066999 vol min/aver 0.348! load imb.: force 10.2% pme mesh/force 1.097 Step Time 33067000 66134.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55970e+03 2.43824e+04 1.80362e+04 2.35802e+02 3.52195e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61376e+04 -2.47131e+03 -2.59795e+05 6.21109e+02 -1.44772e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58472e+04 -8.89246e+04 1.16984e+06 2.98926e+02 -1.41902e+02 Constr. rmsd 3.11703e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33067999 vol min/aver 0.356! load imb.: force 13.0% pme mesh/force 1.066 Step Time 33068000 66136.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36698e+03 2.43884e+04 1.80037e+04 1.67438e+02 3.50011e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61303e+04 -2.67346e+03 -2.59419e+05 6.26257e+02 -1.44910e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50409e+04 -8.98688e+04 1.16992e+06 2.94611e+02 3.28010e+02 Constr. rmsd 2.99152e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33068999 vol min/aver 0.365! load imb.: force 11.2% pme mesh/force 1.056 Step Time 33069000 66138.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44348e+03 2.41411e+04 1.80347e+04 2.19750e+02 3.44596e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58983e+04 -2.30030e+03 -2.59560e+05 5.94426e+02 -1.45083e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49422e+04 -9.01406e+04 1.17000e+06 2.94082e+02 1.81299e+02 Constr. rmsd 2.98494e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33069999 vol min/aver 0.364! load imb.: force 10.7% pme mesh/force 1.079 Step Time 33070000 66140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49308e+03 2.41725e+04 1.80798e+04 1.52792e+02 3.46942e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61388e+04 -2.14805e+03 -2.59785e+05 6.03923e+02 -1.44823e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51671e+04 -8.96556e+04 1.17011e+06 2.95286e+02 1.39951e+02 Constr. rmsd 3.07088e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33070999 vol min/aver 0.378! load imb.: force 13.2% pme mesh/force 1.100 Step Time 33071000 66142.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38421e+03 2.41409e+04 1.77606e+04 1.64409e+02 3.34052e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60291e+04 -2.29397e+03 -2.59440e+05 6.17875e+02 -1.45297e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55743e+04 -8.97223e+04 1.16999e+06 2.97466e+02 5.01000e+02 Constr. rmsd 2.96238e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33071999 vol min/aver 0.358! load imb.: force 14.8% pme mesh/force 1.032 Step Time 33072000 66144.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48979e+03 2.46190e+04 1.78026e+04 1.69865e+02 3.41963e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64107e+04 -2.27831e+03 -2.59464e+05 6.26925e+02 -1.44204e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57023e+04 -8.85018e+04 1.17009e+06 2.98151e+02 1.85898e+02 Constr. rmsd 2.92702e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33072999 vol min/aver 0.359! load imb.: force 8.1% pme mesh/force 1.086 Step Time 33073000 66146.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48056e+03 2.44533e+04 1.79096e+04 1.56942e+02 3.48505e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63818e+04 -2.88130e+03 -2.58312e+05 6.10200e+02 -1.43716e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53105e+04 -8.84056e+04 1.16994e+06 2.96053e+02 1.43710e+02 Constr. rmsd 3.02518e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33073999 vol min/aver 0.335! load imb.: force 12.1% pme mesh/force 1.032 Step Time 33074000 66148.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54884e+03 2.42177e+04 1.76794e+04 1.61729e+02 3.35735e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61759e+04 -3.23723e+03 -2.58403e+05 6.60644e+02 -1.44839e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53924e+04 -8.94464e+04 1.17003e+06 2.96492e+02 -3.60029e+02 Constr. rmsd 2.96514e-06 DD step 33074999 vol min/aver 0.343 load imb.: force 8.5% pme mesh/force 1.093 Step Time 33075000 66150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66822e+03 2.43207e+04 1.78692e+04 1.82200e+02 3.39794e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63365e+04 -2.19811e+03 -2.59863e+05 6.42142e+02 -1.44644e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50492e+04 -8.95950e+04 1.17018e+06 2.94655e+02 -8.38323e+01 Constr. rmsd 2.94773e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33075999 vol min/aver 0.356! load imb.: force 13.4% pme mesh/force 1.085 Step Time 33076000 66152.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56693e+03 2.41486e+04 1.79364e+04 1.56523e+02 3.36151e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63052e+04 -2.23705e+03 -2.59995e+05 6.34639e+02 -1.45122e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52826e+04 -8.98393e+04 1.17014e+06 2.95904e+02 -2.07089e+02 Constr. rmsd 3.01331e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33076999 vol min/aver 0.358! load imb.: force 8.5% pme mesh/force 1.087 Step Time 33077000 66154.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54838e+03 2.40614e+04 1.77683e+04 2.66422e+02 3.30610e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61322e+04 -2.01971e+03 -2.59741e+05 6.34096e+02 -1.45044e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48834e+04 -9.01609e+04 1.17023e+06 2.93768e+02 3.47141e+02 Constr. rmsd 3.01437e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33077999 vol min/aver 0.355! load imb.: force 8.9% pme mesh/force 1.098 Step Time 33078000 66156.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46231e+03 2.43141e+04 1.79646e+04 1.77322e+02 3.44533e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64367e+04 -1.69712e+03 -2.60266e+05 6.52451e+02 -1.44510e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53488e+04 -8.91616e+04 1.17034e+06 2.96259e+02 7.01113e+01 Constr. rmsd 3.21403e-06 DD step 33078999 vol min/aver 0.342 load imb.: force 9.7% pme mesh/force 1.085 Step Time 33079000 66158.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48514e+03 2.39987e+04 1.78241e+04 2.00387e+02 3.43474e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62120e+04 -2.36728e+03 -2.59669e+05 6.41340e+02 -1.45240e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52015e+04 -9.00385e+04 1.17033e+06 2.95470e+02 6.02974e+01 Constr. rmsd 2.97017e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33079999 vol min/aver 0.346! load imb.: force 10.8% pme mesh/force 1.076 Step Time 33080000 66160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44877e+03 2.42023e+04 1.78747e+04 1.65557e+02 3.29474e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57410e+04 -2.65373e+03 -2.58814e+05 6.18569e+02 -1.45122e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45315e+04 -9.05909e+04 1.17028e+06 2.91884e+02 -2.23659e+02 Constr. rmsd 2.89101e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33080999 vol min/aver 0.340! load imb.: force 13.2% pme mesh/force 1.076 Step Time 33081000 66162.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45124e+03 2.45475e+04 1.78462e+04 2.20060e+02 3.34372e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59381e+04 -1.90694e+03 -2.60050e+05 6.40967e+02 -1.44969e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54637e+04 -8.95050e+04 1.17030e+06 2.96873e+02 -3.85686e+02 Constr. rmsd 3.00596e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33081999 vol min/aver 0.322! load imb.: force 10.7% pme mesh/force 1.057 Step Time 33082000 66164.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45180e+03 2.43131e+04 1.77389e+04 1.67107e+02 3.31533e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59265e+04 -1.96624e+03 -2.59449e+05 6.52682e+02 -1.44850e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48103e+04 -9.00399e+04 1.17027e+06 2.93376e+02 7.34411e+00 Constr. rmsd 2.86943e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33082999 vol min/aver 0.330! load imb.: force 11.5% pme mesh/force 1.070 Step Time 33083000 66166.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55281e+03 2.45669e+04 1.79950e+04 1.84946e+02 3.51645e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59145e+04 -2.22605e+03 -2.59159e+05 6.30969e+02 -1.44023e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55895e+04 -8.84338e+04 1.17049e+06 2.97547e+02 3.40140e+02 Constr. rmsd 3.14488e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33083999 vol min/aver 0.345! load imb.: force 12.2% pme mesh/force 1.061 Step Time 33084000 66168.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43447e+03 2.46492e+04 1.78795e+04 1.75833e+02 3.54748e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60636e+04 -2.40199e+03 -2.58855e+05 5.83697e+02 -1.43923e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57280e+04 -8.81948e+04 1.17047e+06 2.98288e+02 5.70965e+02 Constr. rmsd 2.91642e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33084999 vol min/aver 0.361! load imb.: force 9.6% pme mesh/force 1.143 Step Time 33085000 66170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56577e+03 2.41086e+04 1.79561e+04 1.94845e+02 3.42935e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61769e+04 -2.15829e+03 -2.59258e+05 6.03120e+02 -1.44381e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56319e+04 -8.87492e+04 1.17022e+06 2.97774e+02 -4.07609e+02 Constr. rmsd 3.05196e-06 DD step 33085999 vol min/aver 0.366 load imb.: force 11.3% pme mesh/force 1.075 Step Time 33086000 66172.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53137e+03 2.39323e+04 1.78739e+04 1.70125e+02 3.43796e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62935e+04 -2.24060e+03 -2.59481e+05 6.45249e+02 -1.44837e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48857e+04 -8.99517e+04 1.17027e+06 2.93780e+02 -9.39135e+01 Constr. rmsd 3.01985e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33086999 vol min/aver 0.363! load imb.: force 9.3% pme mesh/force 1.084 Step Time 33087000 66174.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60530e+03 2.43032e+04 1.78259e+04 2.02288e+02 3.34302e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58817e+04 -2.91555e+03 -2.58308e+05 6.27248e+02 -1.44435e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58026e+04 -8.86324e+04 1.17032e+06 2.98688e+02 -5.74893e+02 Constr. rmsd 3.06656e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33087999 vol min/aver 0.367! load imb.: force 11.2% pme mesh/force 1.143 Step Time 33088000 66176.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48028e+03 2.44198e+04 1.79249e+04 1.91468e+02 3.33150e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61474e+04 -2.21338e+03 -2.59060e+05 6.51954e+02 -1.44126e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55599e+04 -8.85658e+04 1.17026e+06 2.97388e+02 -4.89188e+02 Constr. rmsd 2.98338e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33088999 vol min/aver 0.361! load imb.: force 11.3% pme mesh/force 1.129 Step Time 33089000 66178.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59496e+03 2.47868e+04 1.78567e+04 1.64456e+02 3.39909e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61457e+04 -2.01590e+03 -2.59019e+05 6.54803e+02 -1.43433e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55560e+04 -8.78766e+04 1.17031e+06 2.97368e+02 1.98035e+01 Constr. rmsd 3.08128e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33089999 vol min/aver 0.346! load imb.: force 10.1% pme mesh/force 1.087 Step Time 33090000 66180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69769e+03 2.40092e+04 1.78692e+04 1.93922e+02 3.51345e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62487e+04 -3.04838e+03 -2.58033e+05 5.95622e+02 -1.43954e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56643e+04 -8.82897e+04 1.17044e+06 2.97947e+02 -6.24978e+02 Constr. rmsd 3.12216e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33090999 vol min/aver 0.356! load imb.: force 16.5% pme mesh/force 1.088 Step Time 33091000 66182.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62895e+03 2.43108e+04 1.77931e+04 1.80685e+02 3.40051e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60823e+04 -2.71123e+03 -2.58761e+05 6.39224e+02 -1.44437e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49409e+04 -8.94961e+04 1.17038e+06 2.94075e+02 -1.96775e+02 Constr. rmsd 2.83345e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33091999 vol min/aver 0.343! load imb.: force 7.3% pme mesh/force 1.156 Step Time 33092000 66184.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68581e+03 2.44841e+04 1.77780e+04 2.07006e+02 3.42753e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63553e+04 -2.44373e+03 -2.59023e+05 6.22729e+02 -1.43907e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57920e+04 -8.81145e+04 1.17038e+06 2.98631e+02 -9.13779e+02 Constr. rmsd 3.08576e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33092999 vol min/aver 0.349! load imb.: force 11.5% pme mesh/force 1.109 Step Time 33093000 66186.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61324e+03 2.41328e+04 1.77019e+04 2.09708e+02 3.49165e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61532e+04 -2.22987e+03 -2.58970e+05 6.33712e+02 -1.44263e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49456e+04 -8.93177e+04 1.17049e+06 2.94100e+02 -3.07746e+02 Constr. rmsd 3.03116e-06 DD step 33093999 vol min/aver 0.352 load imb.: force 11.4% pme mesh/force 1.124 Step Time 33094000 66188.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49109e+03 2.41966e+04 1.77384e+04 1.59202e+02 3.51298e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62775e+04 -1.74136e+03 -2.59925e+05 6.42867e+02 -1.44648e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47170e+04 -8.99309e+04 1.17047e+06 2.92877e+02 -1.33295e+02 Constr. rmsd 3.03915e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33094999 vol min/aver 0.354! load imb.: force 10.6% pme mesh/force 1.101 Step Time 33095000 66190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41918e+03 2.42072e+04 1.80123e+04 1.53405e+02 3.52087e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64562e+04 -2.45514e+03 -2.59044e+05 6.40258e+02 -1.44090e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53114e+04 -8.87785e+04 1.17039e+06 2.96059e+02 6.30948e+01 Constr. rmsd 3.05135e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33095999 vol min/aver 0.349! load imb.: force 12.0% pme mesh/force 1.069 Step Time 33096000 66192.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45590e+03 2.45307e+04 1.79399e+04 1.89010e+02 3.47727e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61693e+04 -2.74551e+03 -2.58023e+05 6.56057e+02 -1.43351e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62497e+04 -8.71010e+04 1.17061e+06 3.01081e+02 -4.60081e+01 Constr. rmsd 3.09480e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33096999 vol min/aver 0.345! load imb.: force 10.5% pme mesh/force 1.109 Step Time 33097000 66194.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48660e+03 2.45838e+04 1.78396e+04 1.91505e+02 3.46460e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63388e+04 -1.47185e+03 -2.59477e+05 6.34547e+02 -1.43409e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63647e+04 -8.70445e+04 1.17076e+06 3.01696e+02 2.94102e+02 Constr. rmsd 3.13171e-06 DD step 33097999 vol min/aver 0.342 load imb.: force 8.8% pme mesh/force 1.092 Step Time 33098000 66196.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43958e+03 2.39367e+04 1.79165e+04 1.98964e+02 3.47285e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62030e+04 -2.61678e+03 -2.58502e+05 5.96456e+02 -1.44355e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56930e+04 -8.86615e+04 1.17080e+06 2.98101e+02 -2.70886e+01 Constr. rmsd 2.99930e-06 DD step 33098999 vol min/aver 0.330 load imb.: force 10.1% pme mesh/force 1.078 Step Time 33099000 66198.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43387e+03 2.41759e+04 1.80391e+04 1.79302e+02 3.49519e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61465e+04 -2.72860e+03 -2.58688e+05 5.85389e+02 -1.44362e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52508e+04 -8.91109e+04 1.17089e+06 2.95734e+02 -1.47431e+02 Constr. rmsd 2.96116e-06 DD step 33099999 vol min/aver 0.342 load imb.: force 9.5% pme mesh/force 1.068 Step Time 33100000 66200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46193e+03 2.43967e+04 1.80614e+04 1.75232e+02 3.48615e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61752e+04 -2.43163e+03 -2.58967e+05 6.17966e+02 -1.44024e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54591e+04 -8.85646e+04 1.17085e+06 2.96849e+02 -3.96589e+02 Constr. rmsd 2.98739e-06 DD step 33100999 vol min/aver 0.332 load imb.: force 11.3% pme mesh/force 1.100 Step Time 33101000 66202.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51480e+03 2.42907e+04 1.81615e+04 1.58278e+02 3.51468e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60301e+04 -1.49921e+03 -2.59608e+05 6.26521e+02 -1.43811e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54479e+04 -8.83628e+04 1.17096e+06 2.96789e+02 3.21275e+02 Constr. rmsd 3.14980e-06 DD step 33101999 vol min/aver 0.339 load imb.: force 10.4% pme mesh/force 1.093 Step Time 33102000 66204.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41385e+03 2.43792e+04 1.78924e+04 2.06537e+02 3.39560e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63200e+04 -1.91879e+03 -2.59547e+05 6.17341e+02 -1.44241e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55262e+04 -8.87145e+04 1.17100e+06 2.97208e+02 6.06263e+02 Constr. rmsd 3.00233e-06 DD step 33102999 vol min/aver 0.362 load imb.: force 11.5% pme mesh/force 1.098 Step Time 33103000 66206.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57624e+03 2.41535e+04 1.80156e+04 1.52589e+02 3.49986e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62095e+04 -2.16439e+03 -2.59435e+05 6.09712e+02 -1.44383e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47202e+04 -8.96627e+04 1.17108e+06 2.92894e+02 -1.15476e+02 Constr. rmsd 2.88911e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33103999 vol min/aver 0.355! load imb.: force 10.7% pme mesh/force 1.094 Step Time 33104000 66208.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61136e+03 2.42957e+04 1.80281e+04 1.56884e+02 3.47659e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60814e+04 -1.77197e+03 -2.59312e+05 6.02246e+02 -1.43832e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56819e+04 -8.81501e+04 1.17111e+06 2.98042e+02 2.21364e+02 Constr. rmsd 2.96536e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33104999 vol min/aver 0.338! load imb.: force 10.4% pme mesh/force 1.094 Step Time 33105000 66210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63822e+03 2.43469e+04 1.79245e+04 1.99455e+02 3.43649e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64427e+04 -2.07684e+03 -2.58804e+05 6.37282e+02 -1.43255e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55356e+04 -8.77192e+04 1.17121e+06 2.97259e+02 1.92158e+01 Constr. rmsd 2.98099e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33105999 vol min/aver 0.354! load imb.: force 9.2% pme mesh/force 1.055 Step Time 33106000 66212.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53076e+03 2.44625e+04 1.79372e+04 2.18450e+02 3.46175e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60408e+04 -2.23120e+03 -2.59201e+05 6.35503e+02 -1.44145e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51446e+04 -8.90003e+04 1.17125e+06 2.95166e+02 -2.06379e+02 Constr. rmsd 2.98009e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33106999 vol min/aver 0.373! load imb.: force 8.8% pme mesh/force 1.128 Step Time 33107000 66214.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47136e+03 2.43701e+04 1.79868e+04 1.39835e+02 3.38254e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60433e+04 -2.56140e+03 -2.58730e+05 6.19225e+02 -1.44278e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56172e+04 -8.86607e+04 1.17128e+06 2.97695e+02 9.29834e+01 Constr. rmsd 2.94486e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33107999 vol min/aver 0.346! load imb.: force 11.5% pme mesh/force 1.103 Step Time 33108000 66216.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51225e+03 2.42090e+04 1.81032e+04 1.61442e+02 3.40207e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58980e+04 -2.78025e+03 -2.58338e+05 6.18434e+02 -1.44213e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57485e+04 -8.84650e+04 1.17138e+06 2.98398e+02 -3.80443e+02 Constr. rmsd 3.06803e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33108999 vol min/aver 0.362! load imb.: force 9.4% pme mesh/force 1.093 Step Time 33109000 66218.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29903e+03 2.40844e+04 1.80393e+04 2.16833e+02 3.46475e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61040e+04 -3.04165e+03 -2.58320e+05 6.53035e+02 -1.44500e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51083e+04 -8.93920e+04 1.17137e+06 2.94972e+02 -1.27759e+02 Constr. rmsd 3.03617e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33109999 vol min/aver 0.353! load imb.: force 14.2% pme mesh/force 1.033 Step Time 33110000 66220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47796e+03 2.45652e+04 1.80055e+04 2.16124e+02 3.47974e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62571e+04 -2.12620e+03 -2.59788e+05 6.19241e+02 -1.44294e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53730e+04 -8.89207e+04 1.17152e+06 2.96388e+02 2.91713e+02 Constr. rmsd 3.05308e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33110999 vol min/aver 0.361! load imb.: force 10.8% pme mesh/force 1.072 Step Time 33111000 66222.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63464e+03 2.38901e+04 1.78971e+04 1.74906e+02 3.39828e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62197e+04 -1.69176e+03 -2.59935e+05 6.28977e+02 -1.44783e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49282e+04 -8.98548e+04 1.17144e+06 2.94008e+02 1.41125e+02 Constr. rmsd 3.00228e-06 DD step 33111999 vol min/aver 0.337 load imb.: force 10.7% pme mesh/force 1.081 Step Time 33112000 66224.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49214e+03 2.44977e+04 1.79501e+04 1.79309e+02 3.51914e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60457e+04 -1.73367e+03 -2.59710e+05 6.36808e+02 -1.44122e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56300e+04 -8.84925e+04 1.17143e+06 2.97764e+02 5.62471e+02 Constr. rmsd 3.06084e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33112999 vol min/aver 0.343! load imb.: force 10.5% pme mesh/force 1.102 Step Time 33113000 66226.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44572e+03 2.47355e+04 1.78989e+04 1.61026e+02 3.31460e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59929e+04 -2.54115e+03 -2.59256e+05 5.98731e+02 -1.44650e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47868e+04 -8.98631e+04 1.17149e+06 2.93250e+02 1.62121e+02 Constr. rmsd 2.98093e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33113999 vol min/aver 0.355! load imb.: force 10.2% pme mesh/force 1.071 Step Time 33114000 66228.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55381e+03 2.44097e+04 1.78935e+04 1.78487e+02 3.33601e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59225e+04 -1.90860e+03 -2.60016e+05 6.31396e+02 -1.45000e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54903e+04 -8.95093e+04 1.17166e+06 2.97016e+02 6.35888e+01 Constr. rmsd 2.97389e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33114999 vol min/aver 0.350! load imb.: force 12.7% pme mesh/force 1.061 Step Time 33115000 66230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57810e+03 2.43991e+04 1.78073e+04 1.75261e+02 3.43308e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63701e+04 -2.24325e+03 -2.59998e+05 6.09042e+02 -1.44869e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51813e+04 -8.96879e+04 1.17164e+06 2.95362e+02 5.20725e+01 Constr. rmsd 3.01786e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33115999 vol min/aver 0.365! load imb.: force 8.6% pme mesh/force 1.070 Step Time 33116000 66232.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54871e+03 2.45354e+04 1.77488e+04 1.69502e+02 3.42858e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61244e+04 -2.04765e+03 -2.59689e+05 5.76477e+02 -1.44605e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47669e+04 -8.98380e+04 1.17165e+06 2.93144e+02 1.19773e+02 Constr. rmsd 2.96263e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33116999 vol min/aver 0.354! load imb.: force 11.9% pme mesh/force 1.037 Step Time 33117000 66234.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40116e+03 2.41409e+04 1.78659e+04 1.94043e+02 3.54845e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64585e+04 -1.94594e+03 -2.59890e+05 5.93191e+02 -1.44634e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48829e+04 -8.97507e+04 1.17163e+06 2.93765e+02 6.39991e+02 Constr. rmsd 2.93449e-06 DD step 33117999 vol min/aver 0.330 load imb.: force 10.9% pme mesh/force 1.062 Step Time 33118000 66236.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58606e+03 2.42254e+04 1.79558e+04 2.25291e+02 3.45433e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62226e+04 -1.86878e+03 -2.60240e+05 5.76574e+02 -1.44863e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50384e+04 -8.98245e+04 1.17180e+06 2.94597e+02 -1.36664e+01 Constr. rmsd 2.90728e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33118999 vol min/aver 0.328! load imb.: force 9.2% pme mesh/force 1.089 Step Time 33119000 66238.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52165e+03 2.42041e+04 1.78739e+04 1.75592e+02 3.45411e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61848e+04 -2.69448e+03 -2.59812e+05 6.52111e+02 -1.45440e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46742e+04 -9.07658e+04 1.17175e+06 2.92648e+02 -5.79511e+01 Constr. rmsd 3.03501e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33119999 vol min/aver 0.320! load imb.: force 20.2% pme mesh/force 1.027 Step Time 33120000 66240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48719e+03 2.44722e+04 1.77678e+04 1.71236e+02 3.43779e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63531e+04 -2.10420e+03 -2.60072e+05 5.86850e+02 -1.44900e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53139e+04 -8.95862e+04 1.17181e+06 2.96072e+02 1.88888e+02 Constr. rmsd 3.07744e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33120999 vol min/aver 0.348! load imb.: force 12.0% pme mesh/force 1.066 Step Time 33121000 66242.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51042e+03 2.39707e+04 1.80445e+04 1.82167e+02 3.45986e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61631e+04 -1.83175e+03 -2.59750e+05 6.37369e+02 -1.44614e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54415e+04 -8.91724e+04 1.17176e+06 2.96755e+02 1.53392e+02 Constr. rmsd 3.09760e-06 DD step 33121999 vol min/aver 0.350 load imb.: force 11.7% pme mesh/force 1.075 Step Time 33122000 66244.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48574e+03 2.40106e+04 1.79460e+04 1.69057e+02 3.42145e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63574e+04 -2.73968e+03 -2.59086e+05 6.11094e+02 -1.44825e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47787e+04 -9.00460e+04 1.17178e+06 2.93207e+02 -1.07262e+02 Constr. rmsd 3.01884e-06 DD step 33122999 vol min/aver 0.337 load imb.: force 10.8% pme mesh/force 1.092 Step Time 33123000 66246.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44756e+03 2.42630e+04 1.76280e+04 1.70293e+02 3.38043e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63274e+04 -2.22892e+03 -2.60338e+05 6.04014e+02 -1.45746e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52801e+04 -9.04658e+04 1.17183e+06 2.95891e+02 -9.63110e+01 Constr. rmsd 2.94307e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33123999 vol min/aver 0.346! load imb.: force 10.6% pme mesh/force 1.086 Step Time 33124000 66248.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46216e+03 2.46568e+04 1.77938e+04 1.73394e+02 3.41618e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63266e+04 -2.18187e+03 -2.59357e+05 5.99099e+02 -1.44111e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56819e+04 -8.84290e+04 1.17199e+06 2.98042e+02 -5.23369e+01 Constr. rmsd 3.02268e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33124999 vol min/aver 0.366! load imb.: force 12.4% pme mesh/force 1.098 Step Time 33125000 66250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50706e+03 2.43384e+04 1.78303e+04 1.91979e+02 3.45135e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65706e+04 -2.23334e+03 -2.59365e+05 6.40473e+02 -1.44068e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58988e+04 -8.81695e+04 1.17199e+06 2.99203e+02 -1.47988e+02 Constr. rmsd 3.03246e-06 DD step 33125999 vol min/aver 0.363 load imb.: force 9.5% pme mesh/force 1.076 Step Time 33126000 66252.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50120e+03 2.40159e+04 1.79673e+04 2.08968e+02 3.46112e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65143e+04 -2.63038e+03 -2.59521e+05 6.32566e+02 -1.44850e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54865e+04 -8.93637e+04 1.17204e+06 2.96996e+02 -3.06420e+01 Constr. rmsd 2.89283e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33126999 vol min/aver 0.355! load imb.: force 10.9% pme mesh/force 1.059 Step Time 33127000 66254.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56542e+03 2.43658e+04 1.78629e+04 2.15404e+02 3.34463e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64814e+04 -2.51528e+03 -2.58787e+05 6.33383e+02 -1.43833e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57680e+04 -8.80653e+04 1.17187e+06 2.98502e+02 -2.56748e+02 Constr. rmsd 2.97416e-06 DD step 33127999 vol min/aver 0.348 load imb.: force 10.1% pme mesh/force 1.060 Step Time 33128000 66256.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52865e+03 2.41686e+04 1.79853e+04 1.85957e+02 3.59218e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65469e+04 -2.05688e+03 -2.59017e+05 5.98710e+02 -1.43468e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56552e+04 -8.78126e+04 1.17184e+06 2.97899e+02 -1.13559e+02 Constr. rmsd 3.18578e-06 DD step 33128999 vol min/aver 0.336 load imb.: force 12.2% pme mesh/force 1.069 Step Time 33129000 66258.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41786e+03 2.43998e+04 1.78732e+04 1.91370e+02 3.48515e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62399e+04 -2.25463e+03 -2.58771e+05 6.48872e+02 -1.43770e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53090e+04 -8.84609e+04 1.17194e+06 2.96046e+02 2.67593e+02 Constr. rmsd 2.94181e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33129999 vol min/aver 0.335! load imb.: force 11.7% pme mesh/force 1.113 Step Time 33130000 66260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61242e+03 2.42328e+04 1.79071e+04 1.48982e+02 3.34998e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62545e+04 -2.15336e+03 -2.58976e+05 5.96888e+02 -1.44026e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53812e+04 -8.86452e+04 1.17196e+06 2.96432e+02 -9.54990e+01 Constr. rmsd 2.96228e-06 DD step 33130999 vol min/aver 0.331 load imb.: force 10.3% pme mesh/force 1.078 Step Time 33131000 66262.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42858e+03 2.43983e+04 1.79453e+04 1.66887e+02 3.30395e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63416e+04 -2.25010e+03 -2.58810e+05 6.15331e+02 -1.43860e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55618e+04 -8.82984e+04 1.17208e+06 2.97399e+02 2.70322e+02 Constr. rmsd 3.08251e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33131999 vol min/aver 0.346! load imb.: force 9.0% pme mesh/force 1.057 Step Time 33132000 66264.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55202e+03 2.44984e+04 1.77291e+04 2.39370e+02 3.43866e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61346e+04 -1.69748e+03 -2.58879e+05 6.21927e+02 -1.43362e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53823e+04 -8.79797e+04 1.17215e+06 2.96438e+02 4.81959e+02 Constr. rmsd 2.94092e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33132999 vol min/aver 0.326! load imb.: force 13.9% pme mesh/force 1.080 Step Time 33133000 66266.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58565e+03 2.42671e+04 1.78924e+04 2.13463e+02 3.49781e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63051e+04 -2.32074e+03 -2.59046e+05 6.15481e+02 -1.43989e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61465e+04 -8.78429e+04 1.17211e+06 3.00529e+02 6.14442e+02 Constr. rmsd 3.16136e-06 DD step 33133999 vol min/aver 0.346 load imb.: force 11.0% pme mesh/force 1.074 Step Time 33134000 66268.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54782e+03 2.48795e+04 1.77513e+04 1.95417e+02 3.32107e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65737e+04 -2.64871e+03 -2.58183e+05 6.36689e+02 -1.42927e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57792e+04 -8.71474e+04 1.17215e+06 2.98562e+02 -2.32138e+02 Constr. rmsd 2.99134e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33134999 vol min/aver 0.337! load imb.: force 11.3% pme mesh/force 1.096 Step Time 33135000 66270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47537e+03 2.44516e+04 1.78571e+04 1.89064e+02 3.48566e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64421e+04 -2.25059e+03 -2.58719e+05 6.04847e+02 -1.43464e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53159e+04 -8.81478e+04 1.17234e+06 2.96083e+02 2.64203e+02 Constr. rmsd 2.94724e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33135999 vol min/aver 0.351! load imb.: force 14.7% pme mesh/force 1.076 Step Time 33136000 66272.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64883e+03 2.42734e+04 1.79325e+04 1.92119e+02 3.38735e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62221e+04 -2.83555e+03 -2.58242e+05 6.13842e+02 -1.43807e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56544e+04 -8.81530e+04 1.17232e+06 2.97895e+02 -4.59367e+02 Constr. rmsd 3.02396e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33136999 vol min/aver 0.334! load imb.: force 10.2% pme mesh/force 1.096 Step Time 33137000 66274.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36262e+03 2.42905e+04 1.77078e+04 1.67537e+02 3.40515e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63948e+04 -2.14378e+03 -2.59075e+05 5.91911e+02 -1.44298e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56695e+04 -8.86289e+04 1.17228e+06 2.97975e+02 -1.84131e+02 Constr. rmsd 2.98401e-06 DD step 33137999 vol min/aver 0.333 load imb.: force 9.6% pme mesh/force 1.070 Step Time 33138000 66276.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37864e+03 2.48167e+04 1.78866e+04 1.74632e+02 3.42620e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60278e+04 -2.76515e+03 -2.58443e+05 5.99692e+02 -1.43898e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54779e+04 -8.84200e+04 1.17243e+06 2.96950e+02 4.30070e+01 Constr. rmsd 2.91780e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33138999 vol min/aver 0.351! load imb.: force 9.1% pme mesh/force 1.101 Step Time 33139000 66278.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51559e+03 2.46438e+04 1.78701e+04 1.82572e+02 3.41914e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63081e+04 -2.23939e+03 -2.58568e+05 6.09684e+02 -1.43258e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.65857e+04 -8.66721e+04 1.17239e+06 3.02879e+02 -2.06241e+02 Constr. rmsd 3.12192e-06 DD step 33139999 vol min/aver 0.352 load imb.: force 8.3% pme mesh/force 1.085 Step Time 33140000 66280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47011e+03 2.44831e+04 1.79717e+04 1.90714e+02 3.40122e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62234e+04 -2.26560e+03 -2.58619e+05 6.40036e+02 -1.43504e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56752e+04 -8.78291e+04 1.17255e+06 2.98006e+02 -2.75297e+02 Constr. rmsd 3.10367e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33140999 vol min/aver 0.351! load imb.: force 9.5% pme mesh/force 1.081 Step Time 33141000 66282.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49921e+03 2.42096e+04 1.78975e+04 1.63852e+02 3.37165e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61531e+04 -1.47196e+03 -2.59420e+05 6.25579e+02 -1.43971e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52609e+04 -8.87102e+04 1.17247e+06 2.95788e+02 4.39738e+02 Constr. rmsd 2.95937e-06 DD step 33141999 vol min/aver 0.335 load imb.: force 10.4% pme mesh/force 1.099 Step Time 33142000 66284.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27967e+03 2.43825e+04 1.79083e+04 1.68941e+02 3.43026e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63810e+04 -2.69768e+03 -2.58362e+05 6.42757e+02 -1.43866e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61324e+04 -8.77335e+04 1.17251e+06 3.00453e+02 -1.75459e+02 Constr. rmsd 3.07019e-06 DD step 33142999 vol min/aver 0.317 load imb.: force 12.5% pme mesh/force 1.069 Step Time 33143000 66286.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41990e+03 2.43180e+04 1.80792e+04 2.16030e+02 3.34446e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62896e+04 -2.51899e+03 -2.58445e+05 6.26357e+02 -1.43671e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53458e+04 -8.83251e+04 1.17258e+06 2.96242e+02 -1.09045e+02 Constr. rmsd 3.08620e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33143999 vol min/aver 0.314! load imb.: force 10.9% pme mesh/force 1.074 Step Time 33144000 66288.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49602e+03 2.45278e+04 1.79506e+04 1.83400e+02 3.35003e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62615e+04 -2.40784e+03 -2.58789e+05 6.45623e+02 -1.43782e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61228e+04 -8.76594e+04 1.17260e+06 3.00401e+02 -2.03195e+02 Constr. rmsd 3.03983e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33144999 vol min/aver 0.330! load imb.: force 10.8% pme mesh/force 1.109 Step Time 33145000 66290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40890e+03 2.47796e+04 1.78453e+04 1.93196e+02 3.38887e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63730e+04 -2.26549e+03 -2.58780e+05 6.09738e+02 -1.43447e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55550e+04 -8.78921e+04 1.17255e+06 2.97363e+02 6.33553e+01 Constr. rmsd 3.03187e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33145999 vol min/aver 0.326! load imb.: force 12.4% pme mesh/force 1.088 Step Time 33146000 66292.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43270e+03 2.45042e+04 1.79074e+04 1.84584e+02 3.41761e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64161e+04 -1.68486e+03 -2.59530e+05 5.67426e+02 -1.43785e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57068e+04 -8.80779e+04 1.17265e+06 2.98175e+02 3.90338e+02 Constr. rmsd 3.04041e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33146999 vol min/aver 0.328! load imb.: force 7.9% pme mesh/force 1.141 Step Time 33147000 66294.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55642e+03 2.43925e+04 1.78657e+04 1.76879e+02 3.44230e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65257e+04 -1.99888e+03 -2.60018e+05 6.26243e+02 -1.44431e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57295e+04 -8.87018e+04 1.17264e+06 2.98296e+02 -3.65883e+02 Constr. rmsd 3.09253e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33147999 vol min/aver 0.298! load imb.: force 13.7% pme mesh/force 1.055 Step Time 33148000 66296.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46245e+03 2.41985e+04 1.79437e+04 2.00371e+02 3.51324e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63770e+04 -2.28490e+03 -2.59973e+05 6.43500e+02 -1.44919e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48385e+04 -9.00801e+04 1.17280e+06 2.93527e+02 3.34807e+02 Constr. rmsd 2.90485e-06 DD step 33148999 vol min/aver 0.321 load imb.: force 8.8% pme mesh/force 1.125 Step Time 33149000 66298.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41098e+03 2.42607e+04 1.78800e+04 2.21903e+02 3.39596e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62693e+04 -1.72961e+03 -2.59702e+05 6.69808e+02 -1.44322e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58331e+04 -8.84894e+04 1.17273e+06 2.98851e+02 2.22926e+02 Constr. rmsd 3.18196e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33149999 vol min/aver 0.339! load imb.: force 10.9% pme mesh/force 1.072 Step Time 33150000 66300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68073e+03 2.42198e+04 1.80504e+04 1.80207e+02 3.60266e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62435e+04 -2.23974e+03 -2.58615e+05 6.19350e+02 -1.43258e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57911e+04 -8.74667e+04 1.17291e+06 2.98626e+02 2.16533e+02 Constr. rmsd 3.03435e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33150999 vol min/aver 0.346! load imb.: force 9.3% pme mesh/force 1.099 Step Time 33151000 66302.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31454e+03 2.43198e+04 1.79893e+04 1.98205e+02 3.50271e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59510e+04 -2.17960e+03 -2.59076e+05 6.20599e+02 -1.44360e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51655e+04 -8.91943e+04 1.17286e+06 2.95278e+02 1.30800e+02 Constr. rmsd 2.97101e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33151999 vol min/aver 0.311! load imb.: force 9.9% pme mesh/force 1.092 Step Time 33152000 66304.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54399e+03 2.42437e+04 1.79550e+04 1.76936e+02 3.40972e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61370e+04 -2.21273e+03 -2.58825e+05 6.41849e+02 -1.43930e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58955e+04 -8.80341e+04 1.17289e+06 2.99185e+02 -4.34969e+02 Constr. rmsd 3.15263e-06 DD step 33152999 vol min/aver 0.341 load imb.: force 10.2% pme mesh/force 1.054 Step Time 33153000 66306.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49079e+03 2.41181e+04 1.80566e+04 1.81744e+02 3.45435e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61266e+04 -1.69001e+03 -2.59700e+05 6.77020e+02 -1.44285e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55365e+04 -8.87481e+04 1.17298e+06 2.97263e+02 -1.86788e+02 Constr. rmsd 3.04505e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33153999 vol min/aver 0.342! load imb.: force 10.7% pme mesh/force 1.081 Step Time 33154000 66308.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38792e+03 2.45468e+04 1.79731e+04 2.06692e+02 3.28980e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58870e+04 -3.02895e+03 -2.57519e+05 6.28343e+02 -1.43628e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56715e+04 -8.79565e+04 1.17298e+06 2.97986e+02 -5.04168e+02 Constr. rmsd 3.06373e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33154999 vol min/aver 0.374! load imb.: force 14.2% pme mesh/force 1.051 Step Time 33155000 66310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42840e+03 2.46957e+04 1.78083e+04 1.68621e+02 3.47936e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60087e+04 -2.32592e+03 -2.58412e+05 6.06348e+02 -1.43543e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51922e+04 -8.83508e+04 1.17315e+06 2.95420e+02 9.66677e+01 Constr. rmsd 2.96879e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33155999 vol min/aver 0.343! load imb.: force 11.5% pme mesh/force 1.055 Step Time 33156000 66312.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53237e+03 2.38714e+04 1.79417e+04 1.77860e+02 3.45638e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61814e+04 -2.60845e+03 -2.58234e+05 6.18269e+02 -1.44063e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56015e+04 -8.84612e+04 1.17298e+06 2.97611e+02 -2.46048e+01 Constr. rmsd 3.16995e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33156999 vol min/aver 0.348! load imb.: force 14.0% pme mesh/force 1.042 Step Time 33157000 66314.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47102e+03 2.43300e+04 1.78569e+04 1.91994e+02 3.47400e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58929e+04 -1.93006e+03 -2.58923e+05 5.81598e+02 -1.44054e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52534e+04 -8.88010e+04 1.17312e+06 2.95748e+02 7.91147e+00 Constr. rmsd 3.10991e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33157999 vol min/aver 0.342! load imb.: force 9.5% pme mesh/force 1.038 Step Time 33158000 66316.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26178e+03 2.43296e+04 1.79070e+04 1.74399e+02 3.51847e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59797e+04 -2.02015e+03 -2.59184e+05 6.03856e+02 -1.44429e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57265e+04 -8.87028e+04 1.17320e+06 2.98280e+02 2.78849e+02 Constr. rmsd 2.95975e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33158999 vol min/aver 0.332! load imb.: force 8.0% pme mesh/force 1.051 Step Time 33159000 66318.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50298e+03 2.48364e+04 1.79679e+04 1.97174e+02 3.43793e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59409e+04 -2.82505e+03 -2.58217e+05 6.06228e+02 -1.43552e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52999e+04 -8.82525e+04 1.17338e+06 2.95997e+02 -1.55321e+02 Constr. rmsd 2.96421e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33159999 vol min/aver 0.357! load imb.: force 8.6% pme mesh/force 1.083 Step Time 33160000 66320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50355e+03 2.41831e+04 1.77745e+04 1.87598e+02 3.44308e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61621e+04 -2.67172e+03 -2.58745e+05 6.30526e+02 -1.44532e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56104e+04 -8.89216e+04 1.17329e+06 2.97659e+02 4.09008e+01 Constr. rmsd 3.11099e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33160999 vol min/aver 0.356! load imb.: force 10.2% pme mesh/force 1.070 Step Time 33161000 66322.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36621e+03 2.44111e+04 1.78363e+04 1.81584e+02 3.53937e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61134e+04 -2.41743e+03 -2.58933e+05 6.28436e+02 -1.44274e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55494e+04 -8.87249e+04 1.17314e+06 2.97332e+02 -9.74755e+01 Constr. rmsd 3.04439e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33161999 vol min/aver 0.370! load imb.: force 10.0% pme mesh/force 1.098 Step Time 33162000 66324.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63939e+03 2.41307e+04 1.78735e+04 1.58650e+02 3.35976e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61803e+04 -1.87907e+03 -2.59139e+05 6.59707e+02 -1.44016e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56891e+04 -8.83268e+04 1.17330e+06 2.98080e+02 8.85103e+01 Constr. rmsd 3.04087e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33162999 vol min/aver 0.346! load imb.: force 11.1% pme mesh/force 1.035 Step Time 33163000 66326.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63727e+03 2.46121e+04 1.79003e+04 1.98184e+02 3.47472e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60680e+04 -1.69080e+03 -2.58958e+05 6.03495e+02 -1.43155e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62491e+04 -8.69057e+04 1.17332e+06 3.01078e+02 1.61677e+02 Constr. rmsd 3.13459e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33163999 vol min/aver 0.363! load imb.: force 11.6% pme mesh/force 1.085 Step Time 33164000 66328.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53572e+03 2.43141e+04 1.79875e+04 2.23635e+02 3.43343e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59485e+04 -2.18489e+03 -2.58350e+05 6.34384e+02 -1.43458e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53320e+04 -8.81262e+04 1.17344e+06 2.96168e+02 4.35103e+02 Constr. rmsd 2.87632e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33164999 vol min/aver 0.348! load imb.: force 9.4% pme mesh/force 1.092 Step Time 33165000 66330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49678e+03 2.49442e+04 1.78814e+04 1.77404e+02 3.40273e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58191e+04 -2.61295e+03 -2.57318e+05 6.29698e+02 -1.42580e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59222e+04 -8.66578e+04 1.17345e+06 2.99328e+02 -3.96558e+02 Constr. rmsd 2.98253e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33165999 vol min/aver 0.343! load imb.: force 9.9% pme mesh/force 1.081 Step Time 33166000 66332.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51997e+03 2.44909e+04 1.80462e+04 1.92711e+02 3.49072e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59244e+04 -1.95635e+03 -2.58904e+05 6.43579e+02 -1.43552e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58477e+04 -8.77040e+04 1.17339e+06 2.98929e+02 -1.77758e+01 Constr. rmsd 3.00531e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33166999 vol min/aver 0.358! load imb.: force 9.2% pme mesh/force 1.085 Step Time 33167000 66334.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50028e+03 2.44906e+04 1.77104e+04 1.66254e+02 3.46776e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61403e+04 -1.76935e+03 -2.58993e+05 5.95667e+02 -1.43692e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56537e+04 -8.80378e+04 1.17328e+06 2.97891e+02 -3.21917e+01 Constr. rmsd 3.04482e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33167999 vol min/aver 0.376! load imb.: force 16.1% pme mesh/force 1.134 Step Time 33168000 66336.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61155e+03 2.45853e+04 1.79964e+04 2.06548e+02 3.54858e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61094e+04 -2.27544e+03 -2.58701e+05 6.59125e+02 -1.43259e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50924e+04 -8.81666e+04 1.17341e+06 2.94886e+02 2.59109e+02 Constr. rmsd 2.87814e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33168999 vol min/aver 0.367! load imb.: force 11.2% pme mesh/force 1.081 Step Time 33169000 66338.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43742e+03 2.43488e+04 1.80520e+04 1.78176e+02 3.41888e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59280e+04 -2.09499e+03 -2.59307e+05 6.48209e+02 -1.44390e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53291e+04 -8.90614e+04 1.17367e+06 2.96153e+02 1.75548e+02 Constr. rmsd 2.99046e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33169999 vol min/aver 0.378! load imb.: force 10.1% pme mesh/force 1.080 Step Time 33170000 66340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44027e+03 2.42669e+04 1.77594e+04 1.53339e+02 3.48230e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60896e+04 -1.26952e+03 -2.60206e+05 5.80946e+02 -1.44703e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50546e+04 -8.96484e+04 1.17372e+06 2.94684e+02 3.59490e+02 Constr. rmsd 2.99347e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33170999 vol min/aver 0.361! load imb.: force 9.3% pme mesh/force 1.093 Step Time 33171000 66342.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50110e+03 2.45730e+04 1.77958e+04 2.11500e+02 3.39347e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59498e+04 -2.31612e+03 -2.59008e+05 5.63013e+02 -1.44336e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51510e+04 -8.91851e+04 1.17369e+06 2.95200e+02 -2.60000e+01 Constr. rmsd 3.00416e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33171999 vol min/aver 0.348! load imb.: force 11.4% pme mesh/force 1.037 Step Time 33172000 66344.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50265e+03 2.39188e+04 1.79109e+04 2.25006e+02 3.43996e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61148e+04 -1.92869e+03 -2.59198e+05 6.25452e+02 -1.44389e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49936e+04 -8.93958e+04 1.17376e+06 2.94357e+02 1.12982e+02 Constr. rmsd 2.94754e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33172999 vol min/aver 0.368! load imb.: force 11.6% pme mesh/force 1.085 Step Time 33173000 66346.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50005e+03 2.42846e+04 1.79586e+04 1.81602e+02 3.43413e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60724e+04 -2.04222e+03 -2.59003e+05 6.50379e+02 -1.43963e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48451e+04 -8.91178e+04 1.17374e+06 2.93563e+02 -4.88948e+02 Constr. rmsd 2.99264e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33173999 vol min/aver 0.363! load imb.: force 15.8% pme mesh/force 1.087 Step Time 33174000 66348.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35352e+03 2.45012e+04 1.78687e+04 1.88715e+02 3.48928e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60250e+04 -1.94260e+03 -2.59002e+05 6.53443e+02 -1.43865e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46827e+04 -8.91823e+04 1.17370e+06 2.92693e+02 4.06374e+02 Constr. rmsd 2.97450e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33174999 vol min/aver 0.367! load imb.: force 11.8% pme mesh/force 1.073 Step Time 33175000 66350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44751e+03 2.42622e+04 1.78696e+04 1.80448e+02 3.44862e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61180e+04 -2.77585e+03 -2.58446e+05 6.37508e+02 -1.44258e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55100e+04 -8.87480e+04 1.17381e+06 2.97122e+02 2.97253e+02 Constr. rmsd 3.13564e-06 DD step 33175999 vol min/aver 0.332 load imb.: force 13.2% pme mesh/force 1.058 Step Time 33176000 66352.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43416e+03 2.44576e+04 1.78073e+04 1.70107e+02 3.50823e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59494e+04 -2.37228e+03 -2.58736e+05 6.49479e+02 -1.44132e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53892e+04 -8.87424e+04 1.17383e+06 2.96475e+02 -2.98077e+01 Constr. rmsd 3.05854e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33176999 vol min/aver 0.355! load imb.: force 10.4% pme mesh/force 1.062 Step Time 33177000 66354.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67503e+03 2.40076e+04 1.78449e+04 1.66232e+02 3.38897e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58820e+04 -2.30680e+03 -2.58812e+05 6.18527e+02 -1.44535e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57819e+04 -8.87535e+04 1.17382e+06 2.98577e+02 -5.29637e+02 Constr. rmsd 2.93175e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33177999 vol min/aver 0.363! load imb.: force 10.4% pme mesh/force 1.086 Step Time 33178000 66356.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62527e+03 2.40503e+04 1.78370e+04 2.07326e+02 3.51760e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61172e+04 -2.93613e+03 -2.58506e+05 6.27005e+02 -1.44460e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64087e+04 -8.80515e+04 1.17401e+06 3.01932e+02 1.31709e+02 Constr. rmsd 3.09313e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33178999 vol min/aver 0.352! load imb.: force 11.9% pme mesh/force 1.083 Step Time 33179000 66358.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49443e+03 2.44135e+04 1.79821e+04 2.05878e+02 3.38957e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57130e+04 -2.79201e+03 -2.58234e+05 6.07490e+02 -1.44220e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55458e+04 -8.86746e+04 1.17413e+06 2.97313e+02 -2.31279e+02 Constr. rmsd 2.97505e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33179999 vol min/aver 0.355! load imb.: force 11.5% pme mesh/force 1.079 Step Time 33180000 66360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44945e+03 2.40908e+04 1.79998e+04 1.92947e+02 3.42529e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60080e+04 -2.01326e+03 -2.59446e+05 6.75637e+02 -1.44617e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53422e+04 -8.92752e+04 1.17411e+06 2.96223e+02 1.63717e+00 Constr. rmsd 2.95683e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33180999 vol min/aver 0.356! load imb.: force 12.3% pme mesh/force 1.104 Step Time 33181000 66362.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30890e+03 2.38360e+04 1.78766e+04 1.90712e+02 3.37490e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58500e+04 -2.15060e+03 -2.59853e+05 5.93124e+02 -1.45973e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51227e+04 -9.08503e+04 1.17416e+06 2.95048e+02 -1.75268e+02 Constr. rmsd 2.99118e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33181999 vol min/aver 0.361! load imb.: force 10.3% pme mesh/force 1.083 Step Time 33182000 66364.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51782e+03 2.40841e+04 1.78031e+04 1.59477e+02 3.48928e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60627e+04 -2.47605e+03 -2.59752e+05 6.41088e+02 -1.45470e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43315e+04 -9.11389e+04 1.17426e+06 2.90813e+02 3.35567e+02 Constr. rmsd 2.92070e-06 DD step 33182999 vol min/aver 0.353 load imb.: force 8.7% pme mesh/force 1.103 Step Time 33183000 66366.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43629e+03 2.44456e+04 1.78722e+04 1.64268e+02 3.56705e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60382e+04 -2.15945e+03 -2.59473e+05 6.58575e+02 -1.44450e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45492e+04 -8.99009e+04 1.17412e+06 2.91979e+02 3.24001e+02 Constr. rmsd 2.94894e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33183999 vol min/aver 0.354! load imb.: force 12.1% pme mesh/force 1.098 Step Time 33184000 66368.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54116e+03 2.46841e+04 1.78541e+04 1.99907e+02 3.50266e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61069e+04 -2.07583e+03 -2.59175e+05 6.36519e+02 -1.43726e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50773e+04 -8.86485e+04 1.17418e+06 2.94805e+02 -2.70925e+02 Constr. rmsd 2.96915e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33184999 vol min/aver 0.347! load imb.: force 10.1% pme mesh/force 1.102 Step Time 33185000 66370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37450e+03 2.45861e+04 1.79508e+04 1.86212e+02 3.44827e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58288e+04 -2.66914e+03 -2.58662e+05 6.68629e+02 -1.44288e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55107e+04 -8.87770e+04 1.17433e+06 2.97125e+02 1.34077e+02 Constr. rmsd 3.15809e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33185999 vol min/aver 0.354! load imb.: force 9.2% pme mesh/force 1.088 Step Time 33186000 66372.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65918e+03 2.42844e+04 1.79539e+04 2.12283e+02 3.42806e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59435e+04 -2.04523e+03 -2.59211e+05 6.57185e+02 -1.44118e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53846e+04 -8.87334e+04 1.17408e+06 2.96450e+02 -2.55146e+01 Constr. rmsd 2.98358e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33186999 vol min/aver 0.339! load imb.: force 9.1% pme mesh/force 1.132 Step Time 33187000 66374.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34454e+03 2.41929e+04 1.78091e+04 1.58721e+02 3.43301e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59690e+04 -2.57733e+03 -2.58773e+05 6.06390e+02 -1.44837e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48541e+04 -8.99830e+04 1.17409e+06 2.93611e+02 -3.51444e+02 Constr. rmsd 2.98796e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33187999 vol min/aver 0.314! load imb.: force 11.6% pme mesh/force 1.101 Step Time 33188000 66376.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39607e+03 2.38722e+04 1.79581e+04 1.91026e+02 3.46389e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58187e+04 -1.74169e+03 -2.59572e+05 6.10402e+02 -1.45003e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48547e+04 -9.01488e+04 1.17417e+06 2.93614e+02 4.58538e+01 Constr. rmsd 2.99773e-06 DD step 33188999 vol min/aver 0.301 load imb.: force 9.6% pme mesh/force 1.112 Step Time 33189000 66378.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56470e+03 2.41498e+04 1.78526e+04 1.73862e+02 3.41505e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57488e+04 -2.13214e+03 -2.59277e+05 6.18267e+02 -1.44886e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50537e+04 -8.98319e+04 1.17424e+06 2.94679e+02 1.15057e+02 Constr. rmsd 2.99147e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33189999 vol min/aver 0.323! load imb.: force 9.7% pme mesh/force 1.120 Step Time 33190000 66380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41615e+03 2.41121e+04 1.79415e+04 1.91056e+02 3.35037e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58379e+04 -2.49777e+03 -2.59257e+05 6.23464e+02 -1.45282e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59661e+04 -8.93161e+04 1.17438e+06 2.99563e+02 -5.88307e+01 Constr. rmsd 2.98465e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33190999 vol min/aver 0.315! load imb.: force 12.4% pme mesh/force 1.101 Step Time 33191000 66382.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40899e+03 2.42733e+04 1.79466e+04 1.95513e+02 3.45414e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57983e+04 -1.89111e+03 -2.59373e+05 6.31872e+02 -1.44555e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46723e+04 -8.98829e+04 1.17434e+06 2.92638e+02 3.25763e+00 Constr. rmsd 2.85897e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33191999 vol min/aver 0.331! load imb.: force 9.1% pme mesh/force 1.114 Step Time 33192000 66384.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41740e+03 2.41700e+04 1.80792e+04 1.74168e+02 3.51083e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59859e+04 -2.52015e+03 -2.58629e+05 6.01604e+02 -1.44210e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48852e+04 -8.93245e+04 1.17439e+06 2.93777e+02 -1.97661e+02 Constr. rmsd 2.91676e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33192999 vol min/aver 0.320! load imb.: force 9.7% pme mesh/force 1.071 Step Time 33193000 66386.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57076e+03 2.42090e+04 1.79042e+04 1.87021e+02 3.35690e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59693e+04 -1.65666e+03 -2.60185e+05 6.64309e+02 -1.44981e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51040e+04 -8.98765e+04 1.17455e+06 2.94948e+02 -1.97095e+01 Constr. rmsd 2.94613e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33193999 vol min/aver 0.335! load imb.: force 12.0% pme mesh/force 1.063 Step Time 33194000 66388.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51144e+03 2.46867e+04 1.79914e+04 1.98389e+02 3.29706e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56328e+04 -1.70752e+03 -2.58946e+05 6.13775e+02 -1.43722e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52192e+04 -8.85030e+04 1.17455e+06 2.95565e+02 -1.55751e+02 Constr. rmsd 2.93041e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33194999 vol min/aver 0.300! load imb.: force 10.5% pme mesh/force 1.105 Step Time 33195000 66390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55957e+03 2.45498e+04 1.79431e+04 1.78140e+02 3.32363e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59875e+04 -2.68372e+03 -2.58738e+05 5.98372e+02 -1.44281e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48785e+04 -8.94026e+04 1.17457e+06 2.93741e+02 2.74571e+01 Constr. rmsd 2.88642e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33195999 vol min/aver 0.296! load imb.: force 12.4% pme mesh/force 1.110 Step Time 33196000 66392.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57134e+03 2.42049e+04 1.78174e+04 1.83784e+02 3.38903e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59855e+04 -2.13065e+03 -2.58896e+05 6.63017e+02 -1.44212e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49234e+04 -8.92886e+04 1.17453e+06 2.93982e+02 2.64125e+02 Constr. rmsd 2.98695e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33196999 vol min/aver 0.308! load imb.: force 10.7% pme mesh/force 1.080 Step Time 33197000 66394.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38153e+03 2.45270e+04 1.79718e+04 1.98098e+02 3.38378e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59512e+04 -2.29290e+03 -2.58496e+05 6.14267e+02 -1.43761e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51966e+04 -8.85642e+04 1.17451e+06 2.95444e+02 1.96473e+02 Constr. rmsd 3.16620e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33197999 vol min/aver 0.306! load imb.: force 14.9% pme mesh/force 1.082 Step Time 33198000 66396.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47444e+03 2.43701e+04 1.78282e+04 2.00006e+02 3.48725e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60960e+04 -3.11625e+03 -2.58211e+05 6.86556e+02 -1.44185e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60870e+04 -8.80978e+04 1.17466e+06 3.00210e+02 -5.19423e+01 Constr. rmsd 3.12544e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33198999 vol min/aver 0.330! load imb.: force 11.9% pme mesh/force 1.073 Step Time 33199000 66398.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57019e+03 2.46946e+04 1.79369e+04 1.81349e+02 3.42059e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60532e+04 -2.28512e+03 -2.58774e+05 6.05469e+02 -1.43596e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56252e+04 -8.79711e+04 1.17486e+06 2.97738e+02 1.61141e+02 Constr. rmsd 3.05820e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33199999 vol min/aver 0.327! load imb.: force 11.3% pme mesh/force 1.077 Step Time 33200000 66400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48982e+03 2.45138e+04 1.79221e+04 1.97426e+02 3.31643e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58296e+04 -1.71770e+03 -2.59290e+05 6.36569e+02 -1.44102e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58679e+04 -8.82344e+04 1.17492e+06 2.99037e+02 4.79269e+02 Constr. rmsd 3.05852e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33200999 vol min/aver 0.336! load imb.: force 9.8% pme mesh/force 1.097 Step Time 33201000 66402.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68365e+03 2.43918e+04 1.79398e+04 2.01480e+02 3.46301e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61391e+04 -2.08350e+03 -2.59268e+05 6.01896e+02 -1.43931e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57378e+04 -8.81933e+04 1.17483e+06 2.98341e+02 -3.22005e+02 Constr. rmsd 3.06121e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33201999 vol min/aver 0.360! load imb.: force 9.7% pme mesh/force 1.060 Step Time 33202000 66404.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63844e+03 2.40277e+04 1.79523e+04 2.05292e+02 3.36105e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61501e+04 -2.39832e+03 -2.59012e+05 5.95468e+02 -1.44480e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50811e+04 -8.93988e+04 1.17475e+06 2.94826e+02 -1.88400e+02 Constr. rmsd 2.95971e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33202999 vol min/aver 0.331! load imb.: force 12.1% pme mesh/force 1.065 Step Time 33203000 66406.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33833e+03 2.43906e+04 1.78800e+04 2.03553e+02 3.42510e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58992e+04 -2.58036e+03 -2.58881e+05 6.29715e+02 -1.44695e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49964e+04 -8.96982e+04 1.17490e+06 2.94372e+02 1.58654e+02 Constr. rmsd 2.97524e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33203999 vol min/aver 0.353! load imb.: force 13.4% pme mesh/force 1.100 Step Time 33204000 66408.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52804e+03 2.42527e+04 1.80380e+04 2.07406e+02 3.54761e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58412e+04 -2.66290e+03 -2.58268e+05 6.14996e+02 -1.43901e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47984e+04 -8.91026e+04 1.17498e+06 2.93312e+02 8.40528e+01 Constr. rmsd 2.89878e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33204999 vol min/aver 0.362! load imb.: force 9.8% pme mesh/force 1.090 Step Time 33205000 66410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48387e+03 2.42361e+04 1.80507e+04 1.95229e+02 3.39097e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59627e+04 -2.17575e+03 -2.58918e+05 6.08195e+02 -1.44166e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54824e+04 -8.86838e+04 1.17478e+06 2.96974e+02 -1.77382e+02 Constr. rmsd 3.07330e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33205999 vol min/aver 0.346! load imb.: force 10.8% pme mesh/force 1.065 Step Time 33206000 66412.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54301e+03 2.45287e+04 1.78131e+04 1.95397e+02 3.44409e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59686e+04 -1.27126e+03 -2.60138e+05 6.31201e+02 -1.44285e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50551e+04 -8.92296e+04 1.17493e+06 2.94687e+02 -6.09367e+00 Constr. rmsd 3.05622e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33206999 vol min/aver 0.361! load imb.: force 11.4% pme mesh/force 1.085 Step Time 33207000 66414.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55205e+03 2.41688e+04 1.78916e+04 1.84105e+02 3.35011e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57881e+04 -2.37997e+03 -2.58748e+05 6.57888e+02 -1.44535e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49430e+04 -8.95925e+04 1.17485e+06 2.94087e+02 -3.19934e+02 Constr. rmsd 3.19778e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33207999 vol min/aver 0.370! load imb.: force 10.6% pme mesh/force 1.059 Step Time 33208000 66416.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60101e+03 2.39841e+04 1.77966e+04 2.06019e+02 3.41668e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62105e+04 -1.57621e+03 -2.59755e+05 5.93181e+02 -1.44524e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52918e+04 -8.92317e+04 1.17509e+06 2.95954e+02 -7.68384e+01 Constr. rmsd 3.01296e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33208999 vol min/aver 0.381! load imb.: force 11.3% pme mesh/force 1.092 Step Time 33209000 66418.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48653e+03 2.41169e+04 1.79848e+04 2.02352e+02 3.47208e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61495e+04 -1.81197e+03 -2.59254e+05 6.33962e+02 -1.44020e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55474e+04 -8.84729e+04 1.17510e+06 2.97322e+02 7.96693e+01 Constr. rmsd 3.04263e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33209999 vol min/aver 0.362! load imb.: force 9.6% pme mesh/force 1.074 Step Time 33210000 66420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54640e+03 2.42311e+04 1.78318e+04 1.65956e+02 3.45082e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59805e+04 -1.66735e+03 -2.59724e+05 6.41149e+02 -1.44544e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52763e+04 -8.92677e+04 1.17519e+06 2.95871e+02 2.25236e+02 Constr. rmsd 2.94578e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33210999 vol min/aver 0.372! load imb.: force 9.7% pme mesh/force 1.044 Step Time 33211000 66422.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.78553e+03 2.44540e+04 1.79980e+04 1.72289e+02 3.35863e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60366e+04 -2.49002e+03 -2.58536e+05 6.45084e+02 -1.43576e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61565e+04 -8.74190e+04 1.17509e+06 3.00582e+02 -3.44519e+02 Constr. rmsd 3.15071e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33211999 vol min/aver 0.353! load imb.: force 10.6% pme mesh/force 1.044 Step Time 33212000 66424.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52010e+03 2.40102e+04 1.80047e+04 1.95497e+02 3.42104e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59691e+04 -2.19313e+03 -2.59241e+05 6.39493e+02 -1.44674e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53707e+04 -8.93034e+04 1.17507e+06 2.96376e+02 1.28572e+02 Constr. rmsd 2.99814e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33212999 vol min/aver 0.382! load imb.: force 13.7% pme mesh/force 1.049 Step Time 33213000 66426.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47767e+03 2.44583e+04 1.78875e+04 1.57492e+02 3.46817e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59763e+04 -1.73419e+03 -2.59757e+05 5.89003e+02 -1.44477e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46294e+04 -8.98471e+04 1.17519e+06 2.92408e+02 3.02397e+02 Constr. rmsd 2.88378e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33213999 vol min/aver 0.353! load imb.: force 11.8% pme mesh/force 1.058 Step Time 33214000 66428.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45442e+03 2.42459e+04 1.80081e+04 1.99635e+02 3.41732e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59977e+04 -2.66741e+03 -2.58505e+05 6.28750e+02 -1.44220e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50953e+04 -8.91249e+04 1.17512e+06 2.94902e+02 6.83734e+01 Constr. rmsd 3.03412e-06 DD step 33214999 vol min/aver 0.369 load imb.: force 11.9% pme mesh/force 1.093 Step Time 33215000 66430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29679e+03 2.45046e+04 1.79677e+04 1.69850e+02 3.34405e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58373e+04 -2.24333e+03 -2.58465e+05 6.28931e+02 -1.43959e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50853e+04 -8.88734e+04 1.17501e+06 2.94848e+02 -3.92618e+02 Constr. rmsd 3.04036e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33215999 vol min/aver 0.357! load imb.: force 13.2% pme mesh/force 1.096 Step Time 33216000 66432.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38768e+03 2.41743e+04 1.79828e+04 1.82449e+02 3.44772e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57610e+04 -2.11632e+03 -2.58642e+05 6.10291e+02 -1.44212e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53930e+04 -8.88194e+04 1.17510e+06 2.96495e+02 1.35665e+02 Constr. rmsd 3.07318e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33216999 vol min/aver 0.338! load imb.: force 12.9% pme mesh/force 1.078 Step Time 33217000 66434.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23302e+03 2.47157e+04 1.79257e+04 1.95961e+02 3.39920e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59802e+04 -1.58801e+03 -2.60395e+05 6.32528e+02 -1.44900e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51747e+04 -8.97256e+04 1.17529e+06 2.95327e+02 3.46201e+02 Constr. rmsd 2.95662e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33217999 vol min/aver 0.339! load imb.: force 13.4% pme mesh/force 1.135 Step Time 33218000 66436.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59822e+03 2.39733e+04 1.79356e+04 1.74354e+02 3.41965e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60008e+04 -2.49572e+03 -2.58987e+05 6.79013e+02 -1.44702e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55272e+04 -8.91746e+04 1.17537e+06 2.97213e+02 -3.46798e+02 Constr. rmsd 3.02156e-06 DD step 33218999 vol min/aver 0.355 load imb.: force 13.6% pme mesh/force 1.086 Step Time 33219000 66438.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30545e+03 2.41605e+04 1.80146e+04 1.89696e+02 3.39841e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58479e+04 -2.62142e+03 -2.59026e+05 5.98108e+02 -1.45133e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55092e+04 -8.96240e+04 1.17536e+06 2.97117e+02 1.32794e+02 Constr. rmsd 2.98593e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33219999 vol min/aver 0.354! load imb.: force 12.3% pme mesh/force 1.054 Step Time 33220000 66440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47725e+03 2.42966e+04 1.79855e+04 1.81667e+02 3.48886e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60415e+04 -2.32099e+03 -2.59073e+05 5.87657e+02 -1.44335e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54962e+04 -8.88389e+04 1.17551e+06 2.97048e+02 4.43001e+02 Constr. rmsd 2.99745e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33220999 vol min/aver 0.352! load imb.: force 11.5% pme mesh/force 1.039 Step Time 33221000 66442.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47987e+03 2.44673e+04 1.77826e+04 1.76706e+02 3.44931e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61949e+04 -1.94348e+03 -2.59751e+05 6.36207e+02 -1.44507e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47763e+04 -8.97312e+04 1.17559e+06 2.93194e+02 5.79193e+02 Constr. rmsd 2.94135e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33221999 vol min/aver 0.338! load imb.: force 15.5% pme mesh/force 1.081 Step Time 33222000 66444.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35787e+03 2.42879e+04 1.79236e+04 1.54439e+02 3.40707e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60621e+04 -2.72239e+03 -2.58753e+05 6.18046e+02 -1.44664e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52199e+04 -8.94444e+04 1.17552e+06 2.95569e+02 2.61292e+02 Constr. rmsd 2.96754e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33222999 vol min/aver 0.353! load imb.: force 11.9% pme mesh/force 1.116 Step Time 33223000 66446.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44162e+03 2.41472e+04 1.79742e+04 1.68480e+02 3.53081e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62834e+04 -2.38608e+03 -2.58892e+05 6.18524e+02 -1.44114e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47099e+04 -8.94041e+04 1.17547e+06 2.92839e+02 -6.74576e+01 Constr. rmsd 2.87705e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33223999 vol min/aver 0.338! load imb.: force 11.7% pme mesh/force 1.100 Step Time 33224000 66448.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38738e+03 2.43604e+04 1.79780e+04 1.65482e+02 3.41464e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60470e+04 -1.65295e+03 -2.59694e+05 6.21492e+02 -1.44372e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51974e+04 -8.91748e+04 1.17544e+06 2.95448e+02 2.61062e+02 Constr. rmsd 2.96506e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33224999 vol min/aver 0.355! load imb.: force 12.9% pme mesh/force 1.146 Step Time 33225000 66450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48134e+03 2.46362e+04 1.79766e+04 1.84517e+02 3.42356e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59240e+04 -2.22905e+03 -2.59286e+05 6.54657e+02 -1.44235e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52291e+04 -8.90054e+04 1.17564e+06 2.95618e+02 -8.03242e+00 Constr. rmsd 2.98915e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33225999 vol min/aver 0.348! load imb.: force 13.9% pme mesh/force 1.088 Step Time 33226000 66452.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50371e+03 2.43199e+04 1.79289e+04 1.89906e+02 3.49567e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59509e+04 -2.83626e+03 -2.58256e+05 6.27841e+02 -1.44076e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50626e+04 -8.90132e+04 1.17562e+06 2.94727e+02 -2.17948e+02 Constr. rmsd 2.98401e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33226999 vol min/aver 0.366! load imb.: force 12.2% pme mesh/force 1.074 Step Time 33227000 66454.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48370e+03 2.44930e+04 1.81191e+04 1.60143e+02 3.55867e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62152e+04 -2.09792e+03 -2.59198e+05 6.06653e+02 -1.43659e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46739e+04 -8.89856e+04 1.17566e+06 2.92646e+02 6.33981e+01 Constr. rmsd 3.02637e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33227999 vol min/aver 0.367! load imb.: force 12.1% pme mesh/force 1.110 Step Time 33228000 66456.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44364e+03 2.44802e+04 1.81025e+04 1.75464e+02 3.46819e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59578e+04 -2.42761e+03 -2.58733e+05 5.75669e+02 -1.43957e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53887e+04 -8.85686e+04 1.17565e+06 2.96472e+02 -2.03332e+01 Constr. rmsd 2.99946e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33228999 vol min/aver 0.368! load imb.: force 9.3% pme mesh/force 1.095 Step Time 33229000 66458.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53905e+03 2.50466e+04 1.77201e+04 1.42668e+02 3.43853e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62783e+04 -2.42682e+03 -2.58580e+05 6.26766e+02 -1.43215e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52369e+04 -8.79779e+04 1.17583e+06 2.95660e+02 9.04016e+01 Constr. rmsd 3.10293e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33229999 vol min/aver 0.384! load imb.: force 8.2% pme mesh/force 1.126 Step Time 33230000 66460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52786e+03 2.45560e+04 1.78778e+04 1.92045e+02 3.40272e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63266e+04 -2.70077e+03 -2.58678e+05 6.39202e+02 -1.43856e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57149e+04 -8.81415e+04 1.17589e+06 2.98218e+02 -3.08873e+02 Constr. rmsd 3.03277e-06 DD step 33230999 vol min/aver 0.352 load imb.: force 10.3% pme mesh/force 1.109 Step Time 33231000 66462.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51718e+03 2.44399e+04 1.79089e+04 1.72719e+02 3.59336e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64497e+04 -1.90351e+03 -2.59592e+05 5.82063e+02 -1.43832e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53191e+04 -8.85131e+04 1.17588e+06 2.96099e+02 3.27327e+02 Constr. rmsd 2.96545e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33231999 vol min/aver 0.369! load imb.: force 10.8% pme mesh/force 1.076 Step Time 33232000 66464.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48775e+03 2.47176e+04 1.79500e+04 1.61039e+02 3.48041e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61932e+04 -2.33806e+03 -2.58849e+05 6.62560e+02 -1.43534e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58826e+04 -8.76514e+04 1.17586e+06 2.99116e+02 3.23049e+01 Constr. rmsd 3.00832e-06 DD step 33232999 vol min/aver 0.360 load imb.: force 11.8% pme mesh/force 1.082 Step Time 33233000 66466.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43762e+03 2.43176e+04 1.78313e+04 2.06277e+02 3.38098e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60322e+04 -2.94080e+03 -2.58461e+05 6.33988e+02 -1.44562e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48556e+04 -8.97064e+04 1.17581e+06 2.93619e+02 -3.17251e+02 Constr. rmsd 2.93231e-06 DD step 33233999 vol min/aver 0.344 load imb.: force 15.9% pme mesh/force 1.026 Step Time 33234000 66468.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54899e+03 2.42073e+04 1.77454e+04 2.08691e+02 3.51646e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62715e+04 -1.87915e+03 -2.59956e+05 6.43748e+02 -1.44693e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50226e+04 -8.96706e+04 1.17590e+06 2.94513e+02 -1.77056e+02 Constr. rmsd 3.08976e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33234999 vol min/aver 0.351! load imb.: force 10.3% pme mesh/force 1.076 Step Time 33235000 66470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30996e+03 2.42091e+04 1.79361e+04 1.94824e+02 3.44003e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61283e+04 -1.82640e+03 -2.59873e+05 6.41470e+02 -1.44839e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47024e+04 -9.01370e+04 1.17609e+06 2.92799e+02 -7.07016e+01 Constr. rmsd 2.99939e-06 DD step 33235999 vol min/aver 0.345 load imb.: force 11.1% pme mesh/force 1.083 Step Time 33236000 66472.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53896e+03 2.42436e+04 1.78576e+04 1.66168e+02 3.42984e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60510e+04 -2.44766e+03 -2.59115e+05 6.28778e+02 -1.44647e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55486e+04 -8.90984e+04 1.17612e+06 2.97328e+02 -4.00961e+02 Constr. rmsd 2.97480e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33236999 vol min/aver 0.354! load imb.: force 11.3% pme mesh/force 1.119 Step Time 33237000 66474.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50927e+03 2.42511e+04 1.78791e+04 1.94465e+02 3.37305e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61207e+04 -2.70548e+03 -2.58914e+05 6.20958e+02 -1.44671e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52343e+04 -8.94366e+04 1.17595e+06 2.95646e+02 -1.00203e+03 Constr. rmsd 3.01941e-06 DD step 33237999 vol min/aver 0.362 load imb.: force 11.9% pme mesh/force 1.115 Step Time 33238000 66476.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54446e+03 2.43760e+04 1.77202e+04 1.82880e+02 3.40778e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62918e+04 -1.71402e+03 -2.59792e+05 6.03674e+02 -1.44379e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45731e+04 -8.98063e+04 1.17595e+06 2.92107e+02 7.01936e+01 Constr. rmsd 3.03961e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33238999 vol min/aver 0.362! load imb.: force 11.6% pme mesh/force 1.096 Step Time 33239000 66478.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45711e+03 2.45895e+04 1.78491e+04 2.28448e+02 3.29167e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58936e+04 -2.31378e+03 -2.58534e+05 6.16914e+02 -1.43921e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58583e+04 -8.80628e+04 1.17595e+06 2.98986e+02 -3.17457e+02 Constr. rmsd 3.17483e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33239999 vol min/aver 0.368! load imb.: force 10.3% pme mesh/force 1.083 Step Time 33240000 66480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46741e+03 2.42459e+04 1.79080e+04 1.77171e+02 3.44906e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59694e+04 -1.63409e+03 -2.59352e+05 6.73986e+02 -1.44095e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50812e+04 -8.90137e+04 1.17597e+06 2.94827e+02 -1.63790e+02 Constr. rmsd 2.94169e-06 DD step 33240999 vol min/aver 0.359 load imb.: force 11.4% pme mesh/force 1.093 Step Time 33241000 66482.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48931e+03 2.41390e+04 1.77111e+04 1.97113e+02 3.50630e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60040e+04 -2.31779e+03 -2.58352e+05 6.10414e+02 -1.44013e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53623e+04 -8.86507e+04 1.17599e+06 2.96331e+02 -3.35330e+02 Constr. rmsd 3.11700e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33241999 vol min/aver 0.335! load imb.: force 11.5% pme mesh/force 1.069 Step Time 33242000 66484.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32683e+03 2.42735e+04 1.80094e+04 1.76172e+02 3.50166e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61241e+04 -2.64888e+03 -2.58510e+05 6.08923e+02 -1.44139e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47807e+04 -8.93580e+04 1.17607e+06 2.93218e+02 -3.73199e+02 Constr. rmsd 2.98705e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33242999 vol min/aver 0.373! load imb.: force 12.4% pme mesh/force 1.114 Step Time 33243000 66486.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41850e+03 2.43913e+04 1.80580e+04 1.53969e+02 3.49438e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60850e+04 -1.96486e+03 -2.58907e+05 5.95656e+02 -1.43675e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51679e+04 -8.85071e+04 1.17612e+06 2.95290e+02 -6.13506e+01 Constr. rmsd 3.05999e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33243999 vol min/aver 0.361! load imb.: force 8.8% pme mesh/force 1.104 Step Time 33244000 66488.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61976e+03 2.44030e+04 1.79468e+04 1.85904e+02 3.36746e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57931e+04 -2.53359e+03 -2.57850e+05 6.45062e+02 -1.43423e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60227e+04 -8.74001e+04 1.17614e+06 2.99866e+02 -6.51460e+02 Constr. rmsd 3.12781e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33244999 vol min/aver 0.354! load imb.: force 12.6% pme mesh/force 1.102 Step Time 33245000 66490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43351e+03 2.42650e+04 1.79968e+04 1.85027e+02 3.38397e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59447e+04 -2.26076e+03 -2.58580e+05 6.21657e+02 -1.44011e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59776e+04 -8.80329e+04 1.17619e+06 2.99624e+02 -1.82563e+02 Constr. rmsd 3.04769e-06 DD step 33245999 vol min/aver 0.338 load imb.: force 12.7% pme mesh/force 1.072 Step Time 33246000 66492.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58996e+03 2.43610e+04 1.80099e+04 1.75496e+02 3.48878e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60095e+04 -2.36778e+03 -2.58825e+05 6.33574e+02 -1.43925e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60995e+04 -8.78251e+04 1.17636e+06 3.00277e+02 2.33200e+02 Constr. rmsd 3.02762e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33246999 vol min/aver 0.329! load imb.: force 14.9% pme mesh/force 1.028 Step Time 33247000 66494.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52658e+03 2.43542e+04 1.79743e+04 1.65784e+02 3.53922e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60458e+04 -2.17731e+03 -2.59672e+05 6.60179e+02 -1.44583e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55572e+04 -8.90255e+04 1.17656e+06 2.97374e+02 9.70498e+01 Constr. rmsd 3.04552e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33247999 vol min/aver 0.346! load imb.: force 13.8% pme mesh/force 1.041 Step Time 33248000 66496.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68665e+03 2.45350e+04 1.78639e+04 1.87713e+02 3.55873e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61202e+04 -2.03146e+03 -2.59222e+05 6.47112e+02 -1.43654e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55851e+04 -8.80686e+04 1.17658e+06 2.97523e+02 1.29958e+02 Constr. rmsd 2.89560e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33248999 vol min/aver 0.353! load imb.: force 9.5% pme mesh/force 1.070 Step Time 33249000 66498.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44315e+03 2.43458e+04 1.78476e+04 1.77773e+02 3.46701e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62398e+04 -2.56945e+03 -2.58604e+05 6.45368e+02 -1.44007e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50169e+04 -8.89898e+04 1.17660e+06 2.94482e+02 -1.09174e+02 Constr. rmsd 3.04294e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33249999 vol min/aver 0.366! load imb.: force 9.9% pme mesh/force 1.119 Step Time 33250000 66500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29618e+03 2.44350e+04 1.80213e+04 1.71280e+02 3.39724e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60157e+04 -2.08604e+03 -2.59736e+05 6.53200e+02 -1.44832e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54482e+04 -8.93838e+04 1.17656e+06 2.96790e+02 -2.70671e+02 Constr. rmsd 2.95060e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33250999 vol min/aver 0.348! load imb.: force 10.0% pme mesh/force 1.092 Step Time 33251000 66502.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61797e+03 2.40005e+04 1.80520e+04 1.82076e+02 3.37950e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58507e+04 -2.00735e+03 -2.59036e+05 6.05076e+02 -1.44356e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44049e+04 -8.99507e+04 1.17665e+06 2.91206e+02 -4.02991e+02 Constr. rmsd 3.07317e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33251999 vol min/aver 0.349! load imb.: force 11.4% pme mesh/force 1.103 Step Time 33252000 66504.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34867e+03 2.40948e+04 1.78832e+04 1.69682e+02 3.44955e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60569e+04 -1.38959e+03 -2.60878e+05 6.34047e+02 -1.45631e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48048e+04 -9.08259e+04 1.17661e+06 2.93347e+02 4.57591e+01 Constr. rmsd 2.93647e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33252999 vol min/aver 0.351! load imb.: force 9.8% pme mesh/force 1.070 Step Time 33253000 66506.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31675e+03 2.41429e+04 1.79424e+04 1.72850e+02 3.49085e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60055e+04 -2.57143e+03 -2.59214e+05 6.42082e+02 -1.45072e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49079e+04 -9.01636e+04 1.17656e+06 2.93899e+02 8.74767e+01 Constr. rmsd 3.09202e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33253999 vol min/aver 0.371! load imb.: force 13.2% pme mesh/force 1.061 Step Time 33254000 66508.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51812e+03 2.42958e+04 1.79470e+04 2.11213e+02 3.45129e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57407e+04 -1.89851e+03 -2.59129e+05 6.17299e+02 -1.44246e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47303e+04 -8.95157e+04 1.17660e+06 2.92948e+02 -1.42133e+02 Constr. rmsd 2.95876e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33254999 vol min/aver 0.349! load imb.: force 13.3% pme mesh/force 1.084 Step Time 33255000 66510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45051e+03 2.44102e+04 1.80116e+04 1.52735e+02 3.62400e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59018e+04 -1.84671e+03 -2.59401e+05 6.35923e+02 -1.44061e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54237e+04 -8.86376e+04 1.17665e+06 2.96659e+02 5.54611e+02 Constr. rmsd 2.99304e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33255999 vol min/aver 0.316! load imb.: force 11.4% pme mesh/force 1.083 Step Time 33256000 66512.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.75768e+03 2.45035e+04 1.80821e+04 1.96584e+02 3.65609e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59536e+04 -2.44967e+03 -2.57794e+05 6.47182e+02 -1.42447e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58939e+04 -8.65535e+04 1.17675e+06 2.99176e+02 2.34058e+01 Constr. rmsd 3.04896e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33256999 vol min/aver 0.291! load imb.: force 11.2% pme mesh/force 1.114 Step Time 33257000 66514.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59726e+03 2.46303e+04 1.79771e+04 1.65471e+02 3.47118e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60822e+04 -1.90304e+03 -2.58905e+05 6.36907e+02 -1.43248e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52414e+04 -8.80063e+04 1.17675e+06 2.95684e+02 -4.51154e+01 Constr. rmsd 3.01489e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33257999 vol min/aver 0.289! load imb.: force 15.3% pme mesh/force 1.104 Step Time 33258000 66516.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57639e+03 2.44223e+04 1.80672e+04 1.78088e+02 3.41739e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58926e+04 -2.23619e+03 -2.58411e+05 6.34596e+02 -1.43459e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54410e+04 -8.80179e+04 1.17689e+06 2.96752e+02 1.86489e+02 Constr. rmsd 3.20910e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33258999 vol min/aver 0.295! load imb.: force 12.6% pme mesh/force 1.101 Step Time 33259000 66518.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51649e+03 2.38570e+04 1.79390e+04 1.68361e+02 3.48124e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59948e+04 -2.73827e+03 -2.58517e+05 6.36191e+02 -1.44662e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63681e+04 -8.82942e+04 1.17688e+06 3.01714e+02 -4.50033e+02 Constr. rmsd 3.20646e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33259999 vol min/aver 0.301! load imb.: force 14.5% pme mesh/force 1.073 Step Time 33260000 66520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62299e+03 2.42148e+04 1.79603e+04 2.12182e+02 3.42117e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58034e+04 -2.36842e+03 -2.58349e+05 6.55365e+02 -1.43827e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53054e+04 -8.85220e+04 1.17698e+06 2.96026e+02 -9.95065e+01 Constr. rmsd 3.03765e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33260999 vol min/aver 0.307! load imb.: force 11.0% pme mesh/force 1.071 Step Time 33261000 66522.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42542e+03 2.41216e+04 1.78007e+04 1.70948e+02 3.43831e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60085e+04 -2.34289e+03 -2.59063e+05 6.35050e+02 -1.44805e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52917e+04 -8.95135e+04 1.17707e+06 2.95953e+02 -1.58901e+02 Constr. rmsd 2.87403e-06 DD step 33261999 vol min/aver 0.308 load imb.: force 11.1% pme mesh/force 1.104 Step Time 33262000 66524.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50211e+03 2.43272e+04 1.80397e+04 1.59809e+02 3.34536e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60505e+04 -2.00356e+03 -2.59768e+05 6.21148e+02 -1.44725e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49621e+04 -8.97632e+04 1.17709e+06 2.94189e+02 -2.24655e+01 Constr. rmsd 2.99251e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33262999 vol min/aver 0.331! load imb.: force 11.1% pme mesh/force 1.104 Step Time 33263000 66526.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31110e+03 2.41160e+04 1.81124e+04 1.84688e+02 3.40836e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61389e+04 -1.40833e+03 -2.60766e+05 5.81444e+02 -1.45322e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52308e+04 -9.00910e+04 1.17710e+06 2.95627e+02 1.21040e+02 Constr. rmsd 2.86913e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33263999 vol min/aver 0.316! load imb.: force 9.7% pme mesh/force 1.106 Step Time 33264000 66528.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52064e+03 2.44062e+04 1.80373e+04 1.43111e+02 3.45481e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63714e+04 -1.70045e+03 -2.59817e+05 6.06857e+02 -1.43977e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52532e+04 -8.87240e+04 1.17710e+06 2.95747e+02 2.30243e+02 Constr. rmsd 2.98777e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33264999 vol min/aver 0.328! load imb.: force 10.6% pme mesh/force 1.066 Step Time 33265000 66530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48452e+03 2.43238e+04 1.80562e+04 2.08932e+02 3.53971e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61983e+04 -2.09247e+03 -2.58650e+05 6.58545e+02 -1.43273e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52938e+04 -8.79789e+04 1.17705e+06 2.95964e+02 4.30768e+02 Constr. rmsd 3.12952e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33265999 vol min/aver 0.340! load imb.: force 13.1% pme mesh/force 1.061 Step Time 33266000 66532.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52387e+03 2.44102e+04 1.81102e+04 1.89210e+02 3.51993e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60679e+04 -2.58252e+03 -2.58157e+05 6.24206e+02 -1.43294e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58441e+04 -8.74499e+04 1.17700e+06 2.98910e+02 -1.53117e+02 Constr. rmsd 3.01281e-06 DD step 33266999 vol min/aver 0.338 load imb.: force 12.9% pme mesh/force 1.115 Step Time 33267000 66534.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45054e+03 2.45964e+04 1.80405e+04 2.09569e+02 3.46073e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61554e+04 -2.22720e+03 -2.58627e+05 6.44203e+02 -1.43296e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55431e+04 -8.77533e+04 1.17716e+06 2.97299e+02 1.53407e+02 Constr. rmsd 3.05381e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33267999 vol min/aver 0.349! load imb.: force 11.7% pme mesh/force 1.107 Step Time 33268000 66536.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49778e+03 2.40953e+04 1.79878e+04 2.43934e+02 3.45855e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61768e+04 -1.68339e+03 -2.59713e+05 6.39533e+02 -1.44297e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51616e+04 -8.91354e+04 1.17729e+06 2.95257e+02 6.68800e+02 Constr. rmsd 3.08613e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33268999 vol min/aver 0.339! load imb.: force 18.4% pme mesh/force 1.028 Step Time 33269000 66538.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47586e+03 2.42231e+04 1.80765e+04 1.81221e+02 3.45339e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61012e+04 -2.38498e+03 -2.59487e+05 6.56297e+02 -1.44705e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49903e+04 -8.97143e+04 1.17726e+06 2.94340e+02 -1.29315e+02 Constr. rmsd 3.00097e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33269999 vol min/aver 0.357! load imb.: force 10.3% pme mesh/force 1.124 Step Time 33270000 66540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45730e+03 2.43808e+04 1.79699e+04 1.86114e+02 3.43498e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60701e+04 -2.23247e+03 -2.59054e+05 6.06094e+02 -1.44181e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56314e+04 -8.85497e+04 1.17715e+06 2.97771e+02 -1.40023e+02 Constr. rmsd 2.92182e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33270999 vol min/aver 0.345! load imb.: force 12.8% pme mesh/force 1.103 Step Time 33271000 66542.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30146e+03 2.46249e+04 1.79526e+04 1.97074e+02 3.34276e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58164e+04 -2.23396e+03 -2.58982e+05 6.37737e+02 -1.44343e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53684e+04 -8.89749e+04 1.17736e+06 2.96363e+02 -6.30556e+01 Constr. rmsd 3.11980e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33271999 vol min/aver 0.353! load imb.: force 11.3% pme mesh/force 1.061 Step Time 33272000 66544.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65169e+03 2.44284e+04 1.79779e+04 1.96971e+02 3.37506e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60982e+04 -2.23728e+03 -2.58769e+05 6.32003e+02 -1.43646e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54306e+04 -8.82155e+04 1.17737e+06 2.96697e+02 8.04934e+01 Constr. rmsd 3.02689e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33272999 vol min/aver 0.360! load imb.: force 15.6% pme mesh/force 1.120 Step Time 33273000 66546.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48314e+03 2.42922e+04 1.79739e+04 2.07313e+02 3.42075e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59922e+04 -2.92989e+03 -2.58277e+05 6.63625e+02 -1.44173e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55914e+04 -8.85819e+04 1.17745e+06 2.97557e+02 -5.91066e+02 Constr. rmsd 3.11447e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33273999 vol min/aver 0.369! load imb.: force 12.2% pme mesh/force 1.081 Step Time 33274000 66548.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55149e+03 2.40905e+04 1.80603e+04 2.27509e+02 3.51975e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62015e+04 -2.10979e+03 -2.59646e+05 6.01946e+02 -1.44503e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49022e+04 -8.96009e+04 1.17759e+06 2.93868e+02 4.06738e+02 Constr. rmsd 2.88829e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33274999 vol min/aver 0.364! load imb.: force 9.6% pme mesh/force 1.114 Step Time 33275000 66550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53296e+03 2.43762e+04 1.79023e+04 2.14891e+02 3.41418e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60688e+04 -2.61110e+03 -2.58520e+05 6.30638e+02 -1.43991e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52241e+04 -8.87665e+04 1.17748e+06 2.95591e+02 -1.02910e+02 Constr. rmsd 3.02779e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33275999 vol min/aver 0.368! load imb.: force 11.0% pme mesh/force 1.120 Step Time 33276000 66552.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27653e+03 2.39820e+04 1.80005e+04 1.76234e+02 3.44506e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62054e+04 -1.60394e+03 -2.60032e+05 6.60118e+02 -1.44890e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44395e+04 -9.04502e+04 1.17747e+06 2.91391e+02 2.01308e+02 Constr. rmsd 3.02919e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33276999 vol min/aver 0.342! load imb.: force 14.1% pme mesh/force 1.097 Step Time 33277000 66554.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60588e+03 2.41811e+04 1.81074e+04 1.91593e+02 3.49852e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60500e+04 -2.00069e+03 -2.60086e+05 6.32077e+02 -1.44820e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54149e+04 -8.94055e+04 1.17757e+06 2.96612e+02 6.41954e+00 Constr. rmsd 3.07474e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33277999 vol min/aver 0.367! load imb.: force 8.5% pme mesh/force 1.095 Step Time 33278000 66556.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31915e+03 2.45751e+04 1.80522e+04 2.24468e+02 3.45160e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58249e+04 -1.80375e+03 -2.59915e+05 6.49804e+02 -1.44622e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53606e+04 -8.92613e+04 1.17762e+06 2.96322e+02 4.09155e+02 Constr. rmsd 2.96780e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33278999 vol min/aver 0.360! load imb.: force 12.3% pme mesh/force 1.088 Step Time 33279000 66558.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34713e+03 2.45514e+04 1.79516e+04 2.06743e+02 3.40924e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60771e+04 -1.96712e+03 -2.60176e+05 6.33595e+02 -1.44966e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48298e+04 -9.01367e+04 1.17764e+06 2.93481e+02 -3.34955e+02 Constr. rmsd 3.01890e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33279999 vol min/aver 0.363! load imb.: force 10.0% pme mesh/force 1.072 Step Time 33280000 66560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51947e+03 2.41735e+04 1.81422e+04 2.18072e+02 3.35626e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57909e+04 -2.27765e+03 -2.58838e+05 6.36724e+02 -1.44279e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47353e+04 -8.95433e+04 1.17764e+06 2.92975e+02 -7.57985e+02 Constr. rmsd 2.92535e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33280999 vol min/aver 0.371! load imb.: force 14.5% pme mesh/force 1.089 Step Time 33281000 66562.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43768e+03 2.45629e+04 1.80345e+04 2.01990e+02 3.40355e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61697e+04 -2.39983e+03 -2.58825e+05 6.38872e+02 -1.43776e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48936e+04 -8.88825e+04 1.17769e+06 2.93822e+02 -2.81373e+02 Constr. rmsd 2.98873e-06 DD step 33281999 vol min/aver 0.382 load imb.: force 9.7% pme mesh/force 1.111 Step Time 33282000 66564.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36707e+03 2.41135e+04 1.80891e+04 1.71191e+02 3.51000e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59301e+04 -2.07888e+03 -2.58921e+05 6.72017e+02 -1.44147e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57960e+04 -8.83506e+04 1.17758e+06 2.98652e+02 1.95724e+01 Constr. rmsd 3.21666e-06 DD step 33282999 vol min/aver 0.373 load imb.: force 9.1% pme mesh/force 1.105 Step Time 33283000 66566.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63087e+03 2.40316e+04 1.78454e+04 2.22027e+02 3.48133e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62909e+04 -2.08565e+03 -2.59760e+05 6.71668e+02 -1.44672e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54620e+04 -8.92102e+04 1.17776e+06 2.96865e+02 -4.47509e+01 Constr. rmsd 3.13288e-06 DD step 33283999 vol min/aver 0.381 load imb.: force 9.3% pme mesh/force 1.095 Step Time 33284000 66568.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55164e+03 2.44598e+04 1.77902e+04 2.13161e+02 3.40517e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62132e+04 -2.37910e+03 -2.59464e+05 6.39068e+02 -1.44571e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50890e+04 -8.94821e+04 1.17801e+06 2.94868e+02 -9.00677e+01 Constr. rmsd 2.95191e-06 DD step 33284999 vol min/aver 0.376 load imb.: force 10.4% pme mesh/force 1.062 Step Time 33285000 66570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53597e+03 2.44465e+04 1.79970e+04 2.20080e+02 3.52264e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63443e+04 -1.78840e+03 -2.59600e+05 6.30976e+02 -1.43691e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56094e+04 -8.80818e+04 1.17816e+06 2.97654e+02 3.69004e+02 Constr. rmsd 3.09587e-06 DD step 33285999 vol min/aver 0.369 load imb.: force 10.3% pme mesh/force 1.070 Step Time 33286000 66572.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59589e+03 2.46310e+04 1.79538e+04 1.84158e+02 3.38686e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59747e+04 -2.80133e+03 -2.58586e+05 5.98656e+02 -1.44063e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58465e+04 -8.82160e+04 1.17812e+06 2.98923e+02 -2.24444e+02 Constr. rmsd 3.03884e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33286999 vol min/aver 0.359! load imb.: force 12.7% pme mesh/force 1.051 Step Time 33287000 66574.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57696e+03 2.47237e+04 1.79689e+04 1.59521e+02 3.40064e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58944e+04 -1.88332e+03 -2.59435e+05 6.14771e+02 -1.43979e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54171e+04 -8.85622e+04 1.17809e+06 2.96624e+02 3.03211e+01 Constr. rmsd 3.04545e-06 DD step 33287999 vol min/aver 0.361 load imb.: force 14.6% pme mesh/force 1.090 Step Time 33288000 66576.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43472e+03 2.43408e+04 1.78750e+04 2.09401e+02 3.43603e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62672e+04 -1.50232e+03 -2.59847e+05 6.36690e+02 -1.44150e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57091e+04 -8.84406e+04 1.17801e+06 2.98187e+02 3.41945e+02 Constr. rmsd 2.96261e-06 DD step 33288999 vol min/aver 0.352 load imb.: force 13.2% pme mesh/force 1.080 Step Time 33289000 66578.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36053e+03 2.40499e+04 1.78369e+04 1.41957e+02 3.43483e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61253e+04 -1.59717e+03 -2.60200e+05 6.10537e+02 -1.45237e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52530e+04 -8.99844e+04 1.17802e+06 2.95746e+02 -1.19675e+02 Constr. rmsd 3.02045e-06 DD step 33289999 vol min/aver 0.341 load imb.: force 8.9% pme mesh/force 1.094 Step Time 33290000 66580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35895e+03 2.42062e+04 1.77998e+04 1.84856e+02 3.44727e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61635e+04 -2.48345e+03 -2.58936e+05 6.34110e+02 -1.44624e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49802e+04 -8.96442e+04 1.17809e+06 2.94286e+02 2.81315e+02 Constr. rmsd 2.98477e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33290999 vol min/aver 0.357! load imb.: force 8.5% pme mesh/force 1.077 Step Time 33291000 66582.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56532e+03 2.45170e+04 1.80009e+04 1.62356e+02 3.47720e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61823e+04 -1.71748e+03 -2.59677e+05 6.12615e+02 -1.43877e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52769e+04 -8.86003e+04 1.17816e+06 2.95874e+02 -4.09821e+01 Constr. rmsd 2.98404e-06 DD step 33291999 vol min/aver 0.345 load imb.: force 14.5% pme mesh/force 1.074 Step Time 33292000 66584.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54343e+03 2.40176e+04 1.78181e+04 2.09795e+02 3.42443e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63093e+04 -2.05729e+03 -2.59471e+05 6.01844e+02 -1.44604e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56303e+04 -8.89734e+04 1.17812e+06 2.97765e+02 -1.42734e+02 Constr. rmsd 3.00791e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33292999 vol min/aver 0.369! load imb.: force 10.6% pme mesh/force 1.117 Step Time 33293000 66586.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44405e+03 2.44858e+04 1.79013e+04 1.51859e+02 3.34845e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62609e+04 -2.36500e+03 -2.59105e+05 6.34074e+02 -1.44244e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58316e+04 -8.84123e+04 1.17821e+06 2.98843e+02 -4.50424e+01 Constr. rmsd 2.87101e-06 DD step 33293999 vol min/aver 0.347 load imb.: force 9.9% pme mesh/force 1.095 Step Time 33294000 66588.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47394e+03 2.46256e+04 1.77509e+04 2.05503e+02 3.35182e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63541e+04 -2.28438e+03 -2.58998e+05 5.93055e+02 -1.43927e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52093e+04 -8.87181e+04 1.17808e+06 2.95512e+02 -3.51660e+02 Constr. rmsd 3.04526e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33294999 vol min/aver 0.355! load imb.: force 9.3% pme mesh/force 1.110 Step Time 33295000 66590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59768e+03 2.42249e+04 1.77346e+04 1.86712e+02 3.37127e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63291e+04 -2.49410e+03 -2.59545e+05 5.96767e+02 -1.44998e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56209e+04 -8.93766e+04 1.17816e+06 2.97715e+02 -4.12553e+02 Constr. rmsd 3.29757e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33295999 vol min/aver 0.339! load imb.: force 11.7% pme mesh/force 1.097 Step Time 33296000 66592.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51028e+03 2.39571e+04 1.78438e+04 1.65608e+02 3.31689e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62155e+04 -1.75143e+03 -2.60004e+05 6.46943e+02 -1.45100e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49697e+04 -9.01298e+04 1.17825e+06 2.94229e+02 -1.41109e+02 Constr. rmsd 3.20163e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33296999 vol min/aver 0.333! load imb.: force 13.0% pme mesh/force 1.057 Step Time 33297000 66594.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48513e+03 2.41998e+04 1.77361e+04 1.71420e+02 3.41672e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60603e+04 -1.88322e+03 -2.59278e+05 6.02997e+02 -1.44489e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56828e+04 -8.88064e+04 1.17831e+06 2.98046e+02 -1.61084e+02 Constr. rmsd 3.28448e-06 DD step 33297999 vol min/aver 0.332 load imb.: force 11.9% pme mesh/force 1.077 Step Time 33298000 66596.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61879e+03 2.43826e+04 1.79605e+04 2.21112e+02 3.39231e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60431e+04 -1.92428e+03 -2.59287e+05 6.28502e+02 -1.43965e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53973e+04 -8.85673e+04 1.17837e+06 2.96518e+02 -5.91176e+02 Constr. rmsd 3.00418e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33298999 vol min/aver 0.329! load imb.: force 8.9% pme mesh/force 1.046 Step Time 33299000 66598.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49553e+03 2.43076e+04 1.77227e+04 1.73451e+02 3.37032e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61209e+04 -1.83187e+03 -2.59551e+05 6.33410e+02 -1.44559e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54225e+04 -8.91362e+04 1.17840e+06 2.96653e+02 5.15455e+01 Constr. rmsd 3.12648e-06 DD step 33299999 vol min/aver 0.336 load imb.: force 11.0% pme mesh/force 1.081 Step Time 33300000 66600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42966e+03 2.42681e+04 1.80743e+04 2.08171e+02 3.57659e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63693e+04 -1.62066e+03 -2.59828e+05 5.87799e+02 -1.43934e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54074e+04 -8.85267e+04 1.17851e+06 2.96573e+02 5.56477e+01 Constr. rmsd 2.95781e-06 DD step 33300999 vol min/aver 0.338 load imb.: force 14.0% pme mesh/force 1.091 Step Time 33301000 66602.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45771e+03 2.46939e+04 1.78979e+04 2.04241e+02 3.52348e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59973e+04 -1.60995e+03 -2.59479e+05 5.94080e+02 -1.43720e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49632e+04 -8.87570e+04 1.17846e+06 2.94194e+02 2.84155e+02 Constr. rmsd 2.97311e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33301999 vol min/aver 0.291! load imb.: force 11.2% pme mesh/force 1.114 Step Time 33302000 66604.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45762e+03 2.45161e+04 1.79286e+04 1.57782e+02 3.36645e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61063e+04 -2.18848e+03 -2.59068e+05 6.24153e+02 -1.44099e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55470e+04 -8.85522e+04 1.17840e+06 2.97319e+02 -1.22099e+02 Constr. rmsd 3.19513e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33302999 vol min/aver 0.317! load imb.: force 9.3% pme mesh/force 1.062 Step Time 33303000 66606.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55943e+03 2.43535e+04 1.79279e+04 1.94041e+02 3.37165e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61648e+04 -2.24945e+03 -2.59101e+05 6.13242e+02 -1.44166e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54943e+04 -8.86720e+04 1.17866e+06 2.97037e+02 1.38996e+02 Constr. rmsd 2.87347e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33303999 vol min/aver 0.352! load imb.: force 12.2% pme mesh/force 1.093 Step Time 33304000 66608.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54582e+03 2.40090e+04 1.79477e+04 2.02341e+02 3.46770e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64336e+04 -1.71011e+03 -2.59923e+05 6.45655e+02 -1.44381e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60514e+04 -8.83298e+04 1.17872e+06 3.00020e+02 2.93770e+01 Constr. rmsd 3.08011e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33304999 vol min/aver 0.340! load imb.: force 11.2% pme mesh/force 1.041 Step Time 33305000 66610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50010e+03 2.39532e+04 1.79351e+04 1.70565e+02 3.58349e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61825e+04 -2.37362e+03 -2.58066e+05 6.20685e+02 -1.43494e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51816e+04 -8.83120e+04 1.17867e+06 2.95364e+02 4.08488e+02 Constr. rmsd 2.96585e-06 DD step 33305999 vol min/aver 0.353 load imb.: force 11.7% pme mesh/force 1.104 Step Time 33306000 66612.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58241e+03 2.42432e+04 1.79903e+04 1.71564e+02 3.48256e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61925e+04 -2.38487e+03 -2.58376e+05 6.25783e+02 -1.43472e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57889e+04 -8.76836e+04 1.17866e+06 2.98614e+02 1.77438e+02 Constr. rmsd 2.95434e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33306999 vol min/aver 0.363! load imb.: force 10.4% pme mesh/force 1.071 Step Time 33307000 66614.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42655e+03 2.46437e+04 1.78942e+04 1.60306e+02 3.48727e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62711e+04 -2.78848e+03 -2.58729e+05 6.00581e+02 -1.44034e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51211e+04 -8.89128e+04 1.17872e+06 2.95040e+02 1.07049e+02 Constr. rmsd 2.93626e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33307999 vol min/aver 0.349! load imb.: force 11.6% pme mesh/force 1.048 Step Time 33308000 66616.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42771e+03 2.41261e+04 1.78812e+04 1.55540e+02 3.45581e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62211e+04 -2.16942e+03 -2.59911e+05 6.15675e+02 -1.45198e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53764e+04 -8.98212e+04 1.17876e+06 2.96406e+02 -1.16061e+00 Constr. rmsd 2.87620e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33308999 vol min/aver 0.326! load imb.: force 9.7% pme mesh/force 1.054 Step Time 33309000 66618.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55118e+03 2.42649e+04 1.79366e+04 2.17965e+02 3.43831e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60974e+04 -2.72354e+03 -2.58587e+05 6.42849e+02 -1.44161e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53415e+04 -8.88196e+04 1.17883e+06 2.96220e+02 -1.74647e+02 Constr. rmsd 3.00013e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33309999 vol min/aver 0.334! load imb.: force 10.6% pme mesh/force 1.081 Step Time 33310000 66620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57087e+03 2.44261e+04 1.81351e+04 2.00618e+02 3.42329e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58857e+04 -2.13535e+03 -2.58826e+05 6.33319e+02 -1.43686e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53826e+04 -8.83037e+04 1.17886e+06 2.96440e+02 8.31704e+01 Constr. rmsd 2.95899e-06 DD step 33310999 vol min/aver 0.316 load imb.: force 10.3% pme mesh/force 1.093 Step Time 33311000 66622.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64113e+03 2.41289e+04 1.79302e+04 1.80290e+02 3.44316e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59703e+04 -1.54682e+03 -2.59161e+05 6.04344e+02 -1.43809e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51404e+04 -8.86690e+04 1.17876e+06 2.95143e+02 3.38706e+02 Constr. rmsd 3.00068e-06 DD step 33311999 vol min/aver 0.346 load imb.: force 8.2% pme mesh/force 1.060 Step Time 33312000 66624.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50964e+03 2.42919e+04 1.78886e+04 1.83623e+02 3.37275e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62168e+04 -2.62316e+03 -2.57928e+05 6.46035e+02 -1.43442e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51007e+04 -8.83415e+04 1.17886e+06 2.94930e+02 -4.74529e+02 Constr. rmsd 2.93620e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33312999 vol min/aver 0.332! load imb.: force 9.4% pme mesh/force 1.077 Step Time 33313000 66626.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64993e+03 2.42690e+04 1.78411e+04 1.97156e+02 3.38622e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61694e+04 -2.10995e+03 -2.59204e+05 6.12159e+02 -1.44189e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55198e+04 -8.86696e+04 1.17901e+06 2.97174e+02 -1.53459e+02 Constr. rmsd 3.10914e-06 DD step 33313999 vol min/aver 0.356 load imb.: force 11.3% pme mesh/force 1.045 Step Time 33314000 66628.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68689e+03 2.43788e+04 1.78909e+04 1.83754e+02 3.53038e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59740e+04 -2.92196e+03 -2.57477e+05 6.20814e+02 -1.43133e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61571e+04 -8.69762e+04 1.17899e+06 3.00585e+02 -1.87203e+02 Constr. rmsd 3.02370e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33314999 vol min/aver 0.341! load imb.: force 10.6% pme mesh/force 1.114 Step Time 33315000 66630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52062e+03 2.45819e+04 1.80412e+04 1.73832e+02 3.53494e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62261e+04 -2.11805e+03 -2.59125e+05 6.51250e+02 -1.43513e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58183e+04 -8.76944e+04 1.17900e+06 2.98772e+02 4.60019e+00 Constr. rmsd 3.03973e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33315999 vol min/aver 0.337! load imb.: force 14.0% pme mesh/force 1.015 Step Time 33316000 66632.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63956e+03 2.42112e+04 1.77983e+04 1.90258e+02 3.40299e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60488e+04 -1.74784e+03 -2.59663e+05 6.65549e+02 -1.44454e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52136e+04 -8.92407e+04 1.17917e+06 2.95535e+02 -2.95736e+02 Constr. rmsd 3.02279e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33316999 vol min/aver 0.351! load imb.: force 15.1% pme mesh/force 1.043 Step Time 33317000 66634.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32289e+03 2.41121e+04 1.78618e+04 2.50122e+02 3.45427e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61274e+04 -2.53192e+03 -2.58767e+05 6.45649e+02 -1.44525e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61161e+04 -8.84090e+04 1.17916e+06 3.00366e+02 2.83143e+01 Constr. rmsd 3.02636e-06 DD step 33317999 vol min/aver 0.362 load imb.: force 13.2% pme mesh/force 1.087 Step Time 33318000 66636.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56914e+03 2.47673e+04 1.81016e+04 1.97973e+02 3.32150e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59528e+04 -2.86630e+03 -2.58868e+05 6.43917e+02 -1.44180e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57689e+04 -8.84113e+04 1.17926e+06 2.98507e+02 -4.71792e+02 Constr. rmsd 2.88102e-06 DD step 33318999 vol min/aver 0.359 load imb.: force 9.6% pme mesh/force 1.097 Step Time 33319000 66638.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44178e+03 2.45789e+04 1.78034e+04 1.80169e+02 3.33109e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59195e+04 -2.44124e+03 -2.59067e+05 6.32400e+02 -1.44621e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54442e+04 -8.91765e+04 1.17925e+06 2.96769e+02 5.26502e+01 Constr. rmsd 2.93474e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33319999 vol min/aver 0.338! load imb.: force 12.1% pme mesh/force 1.027 Step Time 33320000 66640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43332e+03 2.42258e+04 1.78522e+04 1.83688e+02 3.44733e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61300e+04 -2.11784e+03 -2.58351e+05 6.55279e+02 -1.43541e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54788e+04 -8.80621e+04 1.17909e+06 2.96954e+02 -9.56179e+01 Constr. rmsd 3.13829e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33320999 vol min/aver 0.366! load imb.: force 13.9% pme mesh/force 1.071 Step Time 33321000 66642.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37126e+03 2.45294e+04 1.78442e+04 1.78621e+02 3.40595e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58290e+04 -2.09209e+03 -2.59235e+05 6.41777e+02 -1.44527e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58166e+04 -8.87100e+04 1.17915e+06 2.98763e+02 8.64572e+01 Constr. rmsd 3.03088e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33321999 vol min/aver 0.362! load imb.: force 11.5% pme mesh/force 1.018 Step Time 33322000 66644.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34746e+03 2.42604e+04 1.77899e+04 1.99251e+02 3.43719e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60435e+04 -9.68463e+02 -2.60680e+05 6.19786e+02 -1.44951e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58189e+04 -8.91316e+04 1.17940e+06 2.98775e+02 4.36217e+02 Constr. rmsd 2.94976e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33322999 vol min/aver 0.360! load imb.: force 9.9% pme mesh/force 1.116 Step Time 33323000 66646.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36402e+03 2.45156e+04 1.77369e+04 2.04508e+02 3.47248e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60779e+04 -2.09030e+03 -2.58806e+05 6.28281e+02 -1.43897e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51534e+04 -8.87434e+04 1.17930e+06 2.95213e+02 -9.89620e+01 Constr. rmsd 2.99762e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33323999 vol min/aver 0.366! load imb.: force 12.3% pme mesh/force 1.071 Step Time 33324000 66648.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66030e+03 2.40634e+04 1.76530e+04 1.91587e+02 3.31183e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61894e+04 -2.29268e+03 -2.58784e+05 6.77386e+02 -1.44330e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53075e+04 -8.90228e+04 1.17938e+06 2.96037e+02 -1.41989e+02 Constr. rmsd 2.89423e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33324999 vol min/aver 0.360! load imb.: force 10.5% pme mesh/force 1.059 Step Time 33325000 66650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.82790e+03 2.42885e+04 1.78814e+04 1.88086e+02 3.49749e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63119e+04 -2.07199e+03 -2.59228e+05 6.39036e+02 -1.43666e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56877e+04 -8.79782e+04 1.17933e+06 2.98073e+02 -2.73693e+02 Constr. rmsd 3.02906e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33325999 vol min/aver 0.352! load imb.: force 12.7% pme mesh/force 1.059 Step Time 33326000 66652.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26590e+03 2.42454e+04 1.79245e+04 2.15772e+02 3.37856e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59095e+04 -1.65774e+03 -2.59813e+05 6.31110e+02 -1.44900e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56767e+04 -8.92234e+04 1.17908e+06 2.98014e+02 1.95287e+02 Constr. rmsd 3.03328e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33326999 vol min/aver 0.370! load imb.: force 12.8% pme mesh/force 1.107 Step Time 33327000 66654.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48095e+03 2.40192e+04 1.78616e+04 1.83752e+02 3.46187e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60260e+04 -1.95554e+03 -2.58904e+05 6.59235e+02 -1.44167e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52689e+04 -8.88983e+04 1.17931e+06 2.95831e+02 2.62033e+01 Constr. rmsd 2.98585e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33327999 vol min/aver 0.354! load imb.: force 14.5% pme mesh/force 1.018 Step Time 33328000 66656.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42913e+03 2.45959e+04 1.78767e+04 1.65287e+02 3.48222e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60746e+04 -1.58380e+03 -2.59231e+05 6.67617e+02 -1.43523e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46154e+04 -8.89076e+04 1.17934e+06 2.92333e+02 2.27230e+02 Constr. rmsd 3.10028e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33328999 vol min/aver 0.374! load imb.: force 10.7% pme mesh/force 1.104 Step Time 33329000 66658.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40132e+03 2.45048e+04 1.77711e+04 1.71915e+02 3.33713e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59317e+04 -2.65647e+03 -2.58636e+05 6.41540e+02 -1.44533e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49984e+04 -8.95343e+04 1.17953e+06 2.94383e+02 -2.31040e+02 Constr. rmsd 2.94796e-06 DD step 33329999 vol min/aver 0.361 load imb.: force 10.3% pme mesh/force 1.063 Step Time 33330000 66660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50041e+03 2.39166e+04 1.77592e+04 1.59947e+02 3.39943e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62508e+04 -1.97306e+03 -2.59942e+05 6.17369e+02 -1.45311e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50412e+04 -9.02701e+04 1.17964e+06 2.94612e+02 1.86327e+01 Constr. rmsd 2.99706e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33330999 vol min/aver 0.367! load imb.: force 13.2% pme mesh/force 1.036 Step Time 33331000 66662.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59752e+03 2.46722e+04 1.78799e+04 1.85695e+02 3.44685e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61486e+04 -2.44984e+03 -2.59478e+05 6.20721e+02 -1.44376e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49519e+04 -8.94241e+04 1.17977e+06 2.94134e+02 -1.19867e+02 Constr. rmsd 3.00594e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33331999 vol min/aver 0.344! load imb.: force 15.7% pme mesh/force 1.047 Step Time 33332000 66664.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25536e+03 2.41519e+04 1.80715e+04 1.82086e+02 3.42844e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62128e+04 -2.09211e+03 -2.59128e+05 5.68415e+02 -1.44350e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52458e+04 -8.91037e+04 1.17969e+06 2.95707e+02 2.22437e+02 Constr. rmsd 2.98749e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33332999 vol min/aver 0.345! load imb.: force 12.5% pme mesh/force 1.095 Step Time 33333000 66666.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42773e+03 2.41429e+04 1.80022e+04 1.59408e+02 3.46765e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61315e+04 -1.65361e+03 -2.59738e+05 5.99695e+02 -1.44460e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51376e+04 -8.93225e+04 1.17971e+06 2.95128e+02 6.20638e+02 Constr. rmsd 2.98848e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33333999 vol min/aver 0.346! load imb.: force 11.9% pme mesh/force 1.057 Step Time 33334000 66668.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64471e+03 2.40888e+04 1.79777e+04 1.75513e+02 3.35168e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61541e+04 -1.75275e+03 -2.59468e+05 6.15503e+02 -1.44212e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52180e+04 -8.89944e+04 1.17975e+06 2.95559e+02 -1.57304e+02 Constr. rmsd 3.10432e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33334999 vol min/aver 0.367! load imb.: force 13.8% pme mesh/force 1.070 Step Time 33335000 66670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45126e+03 2.41561e+04 1.79087e+04 1.66336e+02 3.34839e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61706e+04 -2.41672e+03 -2.59093e+05 5.92582e+02 -1.44716e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47762e+04 -8.99395e+04 1.17956e+06 2.93194e+02 -3.77716e+02 Constr. rmsd 3.08753e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33335999 vol min/aver 0.336! load imb.: force 14.8% pme mesh/force 1.051 Step Time 33336000 66672.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47951e+03 2.41860e+04 1.80092e+04 2.03228e+02 3.41938e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61183e+04 -2.05922e+03 -2.59607e+05 6.53180e+02 -1.44597e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55320e+04 -8.90654e+04 1.17964e+06 2.97239e+02 -5.91786e+02 Constr. rmsd 3.01448e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33336999 vol min/aver 0.318! load imb.: force 10.9% pme mesh/force 1.083 Step Time 33337000 66674.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55011e+03 2.44011e+04 1.79105e+04 1.70033e+02 3.41795e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62096e+04 -1.98294e+03 -2.59570e+05 6.76836e+02 -1.44217e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54709e+04 -8.87463e+04 1.17964e+06 2.96912e+02 -2.01931e+02 Constr. rmsd 3.01278e-06 DD step 33337999 vol min/aver 0.349 load imb.: force 9.2% pme mesh/force 1.097 Step Time 33338000 66676.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.73514e+03 2.45294e+04 1.79265e+04 2.04002e+02 3.40989e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62807e+04 -2.32714e+03 -2.58921e+05 6.11725e+02 -1.43551e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50982e+04 -8.84524e+04 1.17960e+06 2.94918e+02 -5.47450e+02 Constr. rmsd 2.82769e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33338999 vol min/aver 0.347! load imb.: force 10.7% pme mesh/force 1.069 Step Time 33339000 66678.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47225e+03 2.45996e+04 1.79784e+04 2.35835e+02 3.38669e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61584e+04 -2.20599e+03 -2.59607e+05 7.06978e+02 -1.44275e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59714e+04 -8.83038e+04 1.17985e+06 2.99591e+02 -4.82401e+02 Constr. rmsd 3.07594e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33339999 vol min/aver 0.322! load imb.: force 11.7% pme mesh/force 1.092 Step Time 33340000 66680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46133e+03 2.46843e+04 1.79210e+04 1.53117e+02 3.39692e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58574e+04 -2.41992e+03 -2.58493e+05 6.38835e+02 -1.43800e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54717e+04 -8.83284e+04 1.17976e+06 2.96916e+02 -2.25113e+02 Constr. rmsd 3.26285e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33340999 vol min/aver 0.332! load imb.: force 9.0% pme mesh/force 1.124 Step Time 33341000 66682.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52865e+03 2.47459e+04 1.80499e+04 1.89988e+02 3.34569e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58616e+04 -2.14499e+03 -2.58852e+05 6.12793e+02 -1.43663e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53010e+04 -8.83618e+04 1.17987e+06 2.96003e+02 -1.77990e+02 Constr. rmsd 3.09568e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33341999 vol min/aver 0.319! load imb.: force 18.0% pme mesh/force 1.103 Step Time 33342000 66684.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46447e+03 2.41763e+04 1.80321e+04 1.77540e+02 3.40522e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62683e+04 -1.70636e+03 -2.59827e+05 5.94542e+02 -1.44415e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50391e+04 -8.93762e+04 1.17982e+06 2.94601e+02 -3.51032e+02 Constr. rmsd 2.99299e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33342999 vol min/aver 0.337! load imb.: force 10.8% pme mesh/force 1.072 Step Time 33343000 66686.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45102e+03 2.44130e+04 1.80539e+04 1.73816e+02 3.42342e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62206e+04 -1.71602e+03 -2.59639e+05 6.07389e+02 -1.44012e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46968e+04 -8.93150e+04 1.17997e+06 2.92769e+02 2.74487e+02 Constr. rmsd 3.05061e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33343999 vol min/aver 0.362! load imb.: force 10.0% pme mesh/force 1.063 Step Time 33344000 66688.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57719e+03 2.42110e+04 1.80443e+04 1.64236e+02 3.44456e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62241e+04 -1.32142e+03 -2.59928e+05 6.56519e+02 -1.43928e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51288e+04 -8.87990e+04 1.18003e+06 2.95081e+02 3.89725e+02 Constr. rmsd 2.91107e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33344999 vol min/aver 0.336! load imb.: force 10.0% pme mesh/force 1.126 Step Time 33345000 66690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45512e+03 2.40592e+04 1.79873e+04 1.74978e+02 3.41411e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61736e+04 -2.27892e+03 -2.59092e+05 6.34299e+02 -1.44472e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45338e+04 -8.99381e+04 1.18015e+06 2.91896e+02 -4.18994e+02 Constr. rmsd 2.97669e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33345999 vol min/aver 0.328! load imb.: force 11.1% pme mesh/force 1.126 Step Time 33346000 66692.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46743e+03 2.46163e+04 1.76568e+04 2.21523e+02 3.40941e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60833e+04 -1.70545e+03 -2.59202e+05 6.63768e+02 -1.43789e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51316e+04 -8.86570e+04 1.17996e+06 2.95096e+02 1.17000e+02 Constr. rmsd 3.06694e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33346999 vol min/aver 0.325! load imb.: force 8.5% pme mesh/force 1.081 Step Time 33347000 66694.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40017e+03 2.44623e+04 1.80003e+04 1.81214e+02 3.50475e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62141e+04 -1.88940e+03 -2.59414e+05 6.18471e+02 -1.43922e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48818e+04 -8.90402e+04 1.18017e+06 2.93759e+02 2.69912e+02 Constr. rmsd 3.10475e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33347999 vol min/aver 0.333! load imb.: force 10.3% pme mesh/force 1.144 Step Time 33348000 66696.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28908e+03 2.43842e+04 1.79782e+04 2.01268e+02 3.48945e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61096e+04 -1.51044e+03 -2.60274e+05 6.24919e+02 -1.44708e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52172e+04 -8.94904e+04 1.18023e+06 2.95554e+02 4.52054e+02 Constr. rmsd 2.93550e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33348999 vol min/aver 0.337! load imb.: force 10.6% pme mesh/force 1.051 Step Time 33349000 66698.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52404e+03 2.43602e+04 1.80186e+04 2.28066e+02 3.54246e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60641e+04 -2.19200e+03 -2.58814e+05 6.40370e+02 -1.43629e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56591e+04 -8.79696e+04 1.18014e+06 2.97919e+02 -1.21949e+02 Constr. rmsd 2.96075e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33349999 vol min/aver 0.314! load imb.: force 11.0% pme mesh/force 1.036 Step Time 33350000 66700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28501e+03 2.42011e+04 1.79063e+04 1.99073e+02 3.44151e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61204e+04 -1.56844e+03 -2.59450e+05 6.35226e+02 -1.44230e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54120e+04 -8.88179e+04 1.17997e+06 2.96597e+02 5.53721e+02 Constr. rmsd 3.11986e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33350999 vol min/aver 0.286! load imb.: force 12.0% pme mesh/force 1.077 Step Time 33351000 66702.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45382e+03 2.41789e+04 1.82043e+04 1.95883e+02 3.48013e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60105e+04 -2.04903e+03 -2.59175e+05 6.37048e+02 -1.44063e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43396e+04 -8.97235e+04 1.18014e+06 2.90857e+02 -2.50545e+02 Constr. rmsd 2.93356e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33351999 vol min/aver 0.293! load imb.: force 10.1% pme mesh/force 1.100 Step Time 33352000 66704.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48788e+03 2.41826e+04 1.80842e+04 1.69507e+02 3.47311e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58913e+04 -1.32147e+03 -2.60147e+05 6.00338e+02 -1.44579e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48659e+04 -8.97132e+04 1.18029e+06 2.93674e+02 -6.55180e+01 Constr. rmsd 2.92565e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33352999 vol min/aver 0.300! load imb.: force 9.7% pme mesh/force 1.120 Step Time 33353000 66706.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48432e+03 2.44465e+04 1.80694e+04 1.93835e+02 3.55835e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59003e+04 -2.47863e+03 -2.58514e+05 6.19931e+02 -1.43720e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54398e+04 -8.82801e+04 1.18021e+06 2.96746e+02 -2.24329e+02 Constr. rmsd 2.95133e-06 DD step 33353999 vol min/aver 0.314 load imb.: force 11.1% pme mesh/force 1.128 Step Time 33354000 66708.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55840e+03 2.43144e+04 1.80965e+04 1.75043e+02 3.43191e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60752e+04 -1.42618e+03 -2.59475e+05 6.52621e+02 -1.43597e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52520e+04 -8.83445e+04 1.18018e+06 2.95741e+02 -3.59570e+01 Constr. rmsd 2.98348e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33354999 vol min/aver 0.321! load imb.: force 9.1% pme mesh/force 1.068 Step Time 33355000 66710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40798e+03 2.40901e+04 1.79618e+04 1.88683e+02 3.40738e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61482e+04 -2.27507e+03 -2.58939e+05 6.45757e+02 -1.44364e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53565e+04 -8.90072e+04 1.18025e+06 2.96300e+02 1.89489e+02 Constr. rmsd 3.03340e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33355999 vol min/aver 0.315! load imb.: force 10.1% pme mesh/force 1.081 Step Time 33356000 66712.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46607e+03 2.43276e+04 1.79963e+04 1.88416e+02 3.34459e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62895e+04 -1.32774e+03 -2.60091e+05 6.55416e+02 -1.44151e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52631e+04 -8.88878e+04 1.18037e+06 2.95800e+02 -3.52142e+02 Constr. rmsd 2.91802e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33356999 vol min/aver 0.362! load imb.: force 8.3% pme mesh/force 1.093 Step Time 33357000 66714.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41975e+03 2.40061e+04 1.80392e+04 2.00467e+02 3.44593e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61328e+04 -1.25088e+03 -2.60303e+05 6.65035e+02 -1.44645e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51399e+04 -8.95048e+04 1.18047e+06 2.95140e+02 -1.90011e+02 Constr. rmsd 2.97470e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33357999 vol min/aver 0.339! load imb.: force 12.1% pme mesh/force 1.109 Step Time 33358000 66716.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31457e+03 2.39091e+04 1.78904e+04 2.00657e+02 3.50526e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63743e+04 -1.55704e+03 -2.59946e+05 6.11715e+02 -1.44697e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48536e+04 -8.98430e+04 1.18038e+06 2.93608e+02 4.09979e+01 Constr. rmsd 2.99177e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33358999 vol min/aver 0.350! load imb.: force 11.6% pme mesh/force 1.088 Step Time 33359000 66718.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48937e+03 2.45870e+04 1.79438e+04 1.70885e+02 3.38263e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64637e+04 -1.61128e+03 -2.60219e+05 6.27549e+02 -1.44165e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43896e+04 -8.97758e+04 1.18038e+06 2.91125e+02 -1.96233e+02 Constr. rmsd 2.99360e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33359999 vol min/aver 0.353! load imb.: force 9.0% pme mesh/force 1.092 Step Time 33360000 66720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35286e+03 2.44232e+04 1.78547e+04 1.97890e+02 3.45187e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62837e+04 -2.41023e+03 -2.59336e+05 6.45547e+02 -1.44536e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45405e+04 -8.99954e+04 1.18061e+06 2.91932e+02 -1.31097e+02 Constr. rmsd 2.92101e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33360999 vol min/aver 0.343! load imb.: force 10.0% pme mesh/force 1.059 Step Time 33361000 66722.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31666e+03 2.46100e+04 1.77078e+04 1.86997e+02 3.31145e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62187e+04 -2.09997e+03 -2.59556e+05 6.40703e+02 -1.44664e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55065e+04 -8.91575e+04 1.18058e+06 2.97103e+02 -2.98234e+02 Constr. rmsd 3.05131e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33361999 vol min/aver 0.364! load imb.: force 12.7% pme mesh/force 1.092 Step Time 33362000 66724.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39623e+03 2.46030e+04 1.77702e+04 1.61914e+02 3.42272e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63062e+04 -1.93396e+03 -2.59059e+05 5.82957e+02 -1.43750e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53532e+04 -8.83965e+04 1.18060e+06 2.96282e+02 1.26720e+02 Constr. rmsd 3.01927e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33362999 vol min/aver 0.379! load imb.: force 10.2% pme mesh/force 1.090 Step Time 33363000 66726.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48545e+03 2.42802e+04 1.79181e+04 1.93401e+02 3.47477e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63859e+04 -1.80211e+03 -2.59704e+05 6.22969e+02 -1.44146e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54008e+04 -8.87449e+04 1.18070e+06 2.96537e+02 -2.29434e+01 Constr. rmsd 2.92251e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33363999 vol min/aver 0.367! load imb.: force 12.1% pme mesh/force 1.080 Step Time 33364000 66728.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46312e+03 2.43141e+04 1.78460e+04 2.07634e+02 3.44523e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63659e+04 -2.06625e+03 -2.59612e+05 6.15868e+02 -1.44421e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54955e+04 -8.89252e+04 1.18089e+06 2.97044e+02 1.79398e+02 Constr. rmsd 2.98273e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33364999 vol min/aver 0.368! load imb.: force 9.4% pme mesh/force 1.087 Step Time 33365000 66730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63313e+03 2.42778e+04 1.79134e+04 1.67565e+02 3.39683e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61476e+04 -1.51525e+03 -2.60112e+05 6.30255e+02 -1.44461e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50008e+04 -8.94603e+04 1.18094e+06 2.94396e+02 1.44755e+02 Constr. rmsd 2.92002e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33365999 vol min/aver 0.366! load imb.: force 10.6% pme mesh/force 1.046 Step Time 33366000 66732.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61188e+03 2.38655e+04 1.78300e+04 1.69386e+02 3.37584e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62232e+04 -2.10537e+03 -2.59131e+05 6.05251e+02 -1.44555e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51424e+04 -8.94127e+04 1.18092e+06 2.95154e+02 -3.41128e+02 Constr. rmsd 2.99125e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33366999 vol min/aver 0.370! load imb.: force 8.6% pme mesh/force 1.084 Step Time 33367000 66734.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49508e+03 2.46505e+04 1.79648e+04 1.92513e+02 3.45708e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62180e+04 -1.81162e+03 -2.59428e+05 6.91587e+02 -1.43570e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52496e+04 -8.83201e+04 1.18090e+06 2.95728e+02 2.95121e+02 Constr. rmsd 3.02289e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33367999 vol min/aver 0.390! load imb.: force 12.0% pme mesh/force 1.057 Step Time 33368000 66736.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48055e+03 2.43374e+04 1.80665e+04 1.66733e+02 3.54045e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63794e+04 -1.68359e+03 -2.59679e+05 6.38302e+02 -1.43753e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53725e+04 -8.83807e+04 1.18094e+06 2.96385e+02 6.32800e+02 Constr. rmsd 3.00120e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33368999 vol min/aver 0.377! load imb.: force 8.7% pme mesh/force 1.062 Step Time 33369000 66738.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40556e+03 2.43712e+04 1.77703e+04 1.98091e+02 3.40148e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61371e+04 -1.97261e+03 -2.59614e+05 6.61446e+02 -1.44641e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56715e+04 -8.89699e+04 1.18093e+06 2.97986e+02 -4.89641e+01 Constr. rmsd 2.97948e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33369999 vol min/aver 0.394! load imb.: force 11.8% pme mesh/force 1.093 Step Time 33370000 66740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54364e+03 2.45015e+04 1.78275e+04 1.78865e+02 3.34884e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63580e+04 -2.03305e+03 -2.59117e+05 6.31996e+02 -1.43760e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56171e+04 -8.81426e+04 1.18106e+06 2.97695e+02 -1.24444e+02 Constr. rmsd 3.11437e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33370999 vol min/aver 0.392! load imb.: force 9.9% pme mesh/force 1.050 Step Time 33371000 66742.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37172e+03 2.41893e+04 1.78988e+04 1.31704e+02 3.48057e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62061e+04 -2.36462e+03 -2.59405e+05 6.17263e+02 -1.44875e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55268e+04 -8.93478e+04 1.18130e+06 2.97211e+02 5.71066e+01 Constr. rmsd 3.01272e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33371999 vol min/aver 0.398! load imb.: force 9.8% pme mesh/force 1.060 Step Time 33372000 66744.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53904e+03 2.40974e+04 1.78073e+04 1.57548e+02 3.47815e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64885e+04 -2.79815e+03 -2.58559e+05 6.48840e+02 -1.44140e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45857e+04 -8.95546e+04 1.18117e+06 2.92174e+02 -2.95781e+02 Constr. rmsd 2.94913e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33372999 vol min/aver 0.380! load imb.: force 13.2% pme mesh/force 1.085 Step Time 33373000 66746.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54673e+03 2.44226e+04 1.79805e+04 1.73251e+02 3.42146e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63226e+04 -1.97619e+03 -2.59765e+05 6.14855e+02 -1.44259e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55697e+04 -8.86898e+04 1.18125e+06 2.97441e+02 1.49465e+02 Constr. rmsd 3.09487e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33373999 vol min/aver 0.377! load imb.: force 16.5% pme mesh/force 1.098 Step Time 33374000 66748.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42594e+03 2.39634e+04 1.78690e+04 2.21285e+02 3.50360e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64788e+04 -2.29445e+03 -2.59155e+05 6.01564e+02 -1.44385e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51672e+04 -8.92183e+04 1.18109e+06 2.95287e+02 3.30476e+01 Constr. rmsd 3.18441e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33374999 vol min/aver 0.342! load imb.: force 9.5% pme mesh/force 1.082 Step Time 33375000 66750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52395e+03 2.41274e+04 1.75595e+04 2.19021e+02 3.33068e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64662e+04 -2.46931e+03 -2.59540e+05 6.28386e+02 -1.45154e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53218e+04 -8.98320e+04 1.18126e+06 2.96114e+02 -7.21200e+01 Constr. rmsd 2.86975e-06 DD step 33375999 vol min/aver 0.356 load imb.: force 11.5% pme mesh/force 1.031 Step Time 33376000 66752.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34811e+03 2.42887e+04 1.78691e+04 2.06621e+02 3.35291e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64631e+04 -2.24520e+03 -2.59581e+05 6.79784e+02 -1.44618e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51761e+04 -8.94421e+04 1.18137e+06 2.95334e+02 -4.21518e+02 Constr. rmsd 2.98975e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33376999 vol min/aver 0.347! load imb.: force 13.0% pme mesh/force 1.053 Step Time 33377000 66754.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57684e+03 2.45235e+04 1.79874e+04 2.05345e+02 3.36990e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62779e+04 -2.23091e+03 -2.59365e+05 6.37206e+02 -1.44017e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50431e+04 -8.89743e+04 1.18134e+06 2.94622e+02 -1.48748e+02 Constr. rmsd 3.01696e-06 DD step 33377999 vol min/aver 0.385 load imb.: force 15.7% pme mesh/force 1.047 Step Time 33378000 66756.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55594e+03 2.39710e+04 1.79526e+04 1.61803e+02 3.51387e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63914e+04 -2.47169e+03 -2.59192e+05 6.48327e+02 -1.44469e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54902e+04 -8.89790e+04 1.18132e+06 2.97015e+02 -2.34913e+02 Constr. rmsd 3.02310e-06 DD step 33378999 vol min/aver 0.365 load imb.: force 10.5% pme mesh/force 1.058 Step Time 33379000 66758.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51070e+03 2.43846e+04 1.78159e+04 1.61979e+02 3.38796e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63641e+04 -1.72002e+03 -2.59260e+05 6.45991e+02 -1.43709e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54385e+04 -8.82702e+04 1.18131e+06 2.96739e+02 2.49859e+01 Constr. rmsd 3.07950e-06 DD step 33379999 vol min/aver 0.359 load imb.: force 9.0% pme mesh/force 1.103 Step Time 33380000 66760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40499e+03 2.42104e+04 1.79379e+04 1.81788e+02 3.38896e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62017e+04 -1.84795e+03 -2.59849e+05 6.49294e+02 -1.44722e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50664e+04 -8.96557e+04 1.18129e+06 2.94747e+02 2.66706e+02 Constr. rmsd 2.95563e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33380999 vol min/aver 0.374! load imb.: force 8.5% pme mesh/force 1.065 Step Time 33381000 66762.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37369e+03 2.43934e+04 1.76107e+04 1.69881e+02 3.30783e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65188e+04 -1.61791e+03 -2.59749e+05 6.07076e+02 -1.44385e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57370e+04 -8.86484e+04 1.18137e+06 2.98336e+02 2.12391e+02 Constr. rmsd 3.12247e-06 DD step 33381999 vol min/aver 0.365 load imb.: force 7.2% pme mesh/force 1.085 Step Time 33382000 66764.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53265e+03 2.47730e+04 1.78900e+04 1.77436e+02 3.32762e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64171e+04 -1.62276e+03 -2.59758e+05 6.70107e+02 -1.43593e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60029e+04 -8.75902e+04 1.18147e+06 2.99760e+02 -3.74559e+01 Constr. rmsd 3.05712e-06 DD step 33382999 vol min/aver 0.377 load imb.: force 11.5% pme mesh/force 1.081 Step Time 33383000 66766.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37214e+03 2.45465e+04 1.79434e+04 1.91242e+02 3.37304e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63447e+04 -1.79158e+03 -2.59643e+05 6.31015e+02 -1.44032e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56262e+04 -8.84060e+04 1.18141e+06 2.97743e+02 -6.23632e+01 Constr. rmsd 2.90060e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33383999 vol min/aver 0.357! load imb.: force 11.1% pme mesh/force 1.100 Step Time 33384000 66768.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33137e+03 2.48905e+04 1.80024e+04 2.03226e+02 3.40495e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63264e+04 -2.10754e+03 -2.59023e+05 6.11018e+02 -1.43360e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57131e+04 -8.76471e+04 1.18159e+06 2.98208e+02 -2.46637e+02 Constr. rmsd 2.91159e-06 DD step 33384999 vol min/aver 0.363 load imb.: force 11.7% pme mesh/force 1.109 Step Time 33385000 66770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51821e+03 2.44877e+04 1.78634e+04 2.12900e+02 3.40196e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62839e+04 -2.12213e+03 -2.59187e+05 6.26117e+02 -1.43915e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53707e+04 -8.85441e+04 1.18164e+06 2.96376e+02 1.11961e+02 Constr. rmsd 2.96211e-06 DD step 33385999 vol min/aver 0.374 load imb.: force 10.0% pme mesh/force 1.056 Step Time 33386000 66772.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53898e+03 2.37514e+04 1.78511e+04 1.55758e+02 3.35670e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62292e+04 -2.23958e+03 -2.59189e+05 6.41920e+02 -1.44903e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55240e+04 -8.93793e+04 1.18161e+06 2.97196e+02 -1.94690e+02 Constr. rmsd 3.14206e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33386999 vol min/aver 0.388! load imb.: force 10.3% pme mesh/force 1.078 Step Time 33387000 66774.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55951e+03 2.40091e+04 1.79650e+04 1.92989e+02 3.45393e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63013e+04 -1.81329e+03 -2.59814e+05 6.21258e+02 -1.44524e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46989e+04 -8.98251e+04 1.18153e+06 2.92780e+02 -5.91369e+02 Constr. rmsd 2.90557e-06 DD step 33387999 vol min/aver 0.356 load imb.: force 11.2% pme mesh/force 1.095 Step Time 33388000 66776.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58332e+03 2.45488e+04 1.78293e+04 1.95378e+02 3.46734e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62639e+04 -1.32421e+03 -2.60096e+05 6.24380e+02 -1.43908e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56674e+04 -8.82404e+04 1.18170e+06 2.97964e+02 5.48710e+02 Constr. rmsd 3.02065e-06 DD step 33388999 vol min/aver 0.361 load imb.: force 10.0% pme mesh/force 1.072 Step Time 33389000 66778.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48681e+03 2.41940e+04 1.77970e+04 2.40348e+02 3.51189e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63870e+04 -2.24861e+03 -2.58616e+05 6.30169e+02 -1.43617e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52903e+04 -8.83267e+04 1.18184e+06 2.95946e+02 1.31907e+02 Constr. rmsd 3.12409e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33389999 vol min/aver 0.392! load imb.: force 13.7% pme mesh/force 1.079 Step Time 33390000 66780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58787e+03 2.46439e+04 1.79148e+04 2.01195e+02 3.44683e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61845e+04 -1.90249e+03 -2.58905e+05 6.37400e+02 -1.43191e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56424e+04 -8.75489e+04 1.18188e+06 2.97830e+02 3.62024e+01 Constr. rmsd 2.99812e-06 DD step 33390999 vol min/aver 0.362 load imb.: force 9.9% pme mesh/force 1.077 Step Time 33391000 66782.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48165e+03 2.43431e+04 1.79260e+04 2.04586e+02 3.36601e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61906e+04 -2.13966e+03 -2.58644e+05 6.16623e+02 -1.43655e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49427e+04 -8.87127e+04 1.18189e+06 2.94085e+02 1.01681e+02 Constr. rmsd 3.00946e-06 DD step 33391999 vol min/aver 0.345 load imb.: force 10.7% pme mesh/force 1.066 Step Time 33392000 66784.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64967e+03 2.40769e+04 1.79972e+04 1.57834e+02 3.47298e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61182e+04 -2.38429e+03 -2.58679e+05 5.98109e+02 -1.43992e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44389e+04 -8.95534e+04 1.18195e+06 2.91388e+02 -6.37239e+02 Constr. rmsd 3.06160e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33392999 vol min/aver 0.362! load imb.: force 9.7% pme mesh/force 1.117 Step Time 33393000 66786.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55149e+03 2.44362e+04 1.80744e+04 1.91074e+02 3.33323e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58122e+04 -2.32458e+03 -2.59355e+05 6.16532e+02 -1.44664e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48145e+04 -8.98495e+04 1.18195e+06 2.93399e+02 -4.88988e+02 Constr. rmsd 3.04383e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33393999 vol min/aver 0.362! load imb.: force 10.3% pme mesh/force 1.055 Step Time 33394000 66788.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64192e+03 2.45993e+04 1.78606e+04 1.98321e+02 3.33824e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59851e+04 -1.29519e+03 -2.59950e+05 5.86297e+02 -1.44035e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57583e+04 -8.82768e+04 1.18195e+06 2.98451e+02 -1.78242e+02 Constr. rmsd 3.11303e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33394999 vol min/aver 0.374! load imb.: force 9.9% pme mesh/force 1.050 Step Time 33395000 66790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57335e+03 2.41684e+04 1.78593e+04 1.37236e+02 3.43049e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62646e+04 -2.14071e+03 -2.59054e+05 6.42714e+02 -1.44118e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51975e+04 -8.89207e+04 1.18207e+06 2.95449e+02 -1.77761e+02 Constr. rmsd 3.08225e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33395999 vol min/aver 0.366! load imb.: force 13.8% pme mesh/force 1.093 Step Time 33396000 66792.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48674e+03 2.46659e+04 1.79021e+04 1.85378e+02 3.41960e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60448e+04 -1.40720e+03 -2.59643e+05 5.98572e+02 -1.43747e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53307e+04 -8.84161e+04 1.18207e+06 2.96162e+02 2.58432e+02 Constr. rmsd 2.97851e-06 DD step 33396999 vol min/aver 0.348 load imb.: force 11.2% pme mesh/force 1.062 Step Time 33397000 66794.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42463e+03 2.43896e+04 1.77504e+04 1.70162e+02 3.55784e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60316e+04 -2.02998e+03 -2.59135e+05 6.26941e+02 -1.44214e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57799e+04 -8.84344e+04 1.18210e+06 2.98566e+02 5.49358e+02 Constr. rmsd 2.99289e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33397999 vol min/aver 0.386! load imb.: force 8.2% pme mesh/force 1.081 Step Time 33398000 66796.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43322e+03 2.45670e+04 1.79552e+04 1.81142e+02 3.45400e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57849e+04 -2.04071e+03 -2.59148e+05 6.10388e+02 -1.44203e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61364e+04 -8.80666e+04 1.18217e+06 3.00474e+02 2.29381e+02 Constr. rmsd 3.08609e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33398999 vol min/aver 0.368! load imb.: force 9.5% pme mesh/force 1.081 Step Time 33399000 66798.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58825e+03 2.43286e+04 1.78175e+04 1.88226e+02 3.39322e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62047e+04 -1.98688e+03 -2.59052e+05 6.25722e+02 -1.43892e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54416e+04 -8.84509e+04 1.18210e+06 2.96755e+02 -1.06634e+02 Constr. rmsd 3.06025e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33399999 vol min/aver 0.381! load imb.: force 11.8% pme mesh/force 1.084 Step Time 33400000 66800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51179e+03 2.42444e+04 1.79767e+04 2.14081e+02 3.35129e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61106e+04 -9.01468e+02 -2.60080e+05 5.93015e+02 -1.43979e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51521e+04 -8.88271e+04 1.18211e+06 2.95206e+02 -7.02667e+01 Constr. rmsd 2.96904e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33400999 vol min/aver 0.346! load imb.: force 9.6% pme mesh/force 1.056 Step Time 33401000 66802.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67204e+03 2.44584e+04 1.80210e+04 1.88987e+02 3.47326e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60991e+04 -2.63148e+03 -2.57863e+05 6.15719e+02 -1.42966e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54017e+04 -8.75644e+04 1.18226e+06 2.96542e+02 -5.97676e+01 Constr. rmsd 3.09464e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33401999 vol min/aver 0.348! load imb.: force 11.1% pme mesh/force 1.066 Step Time 33402000 66804.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58256e+03 2.42561e+04 1.79847e+04 2.24753e+02 3.37402e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59621e+04 -1.91796e+03 -2.59138e+05 6.84558e+02 -1.43987e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54550e+04 -8.85316e+04 1.18227e+06 2.96827e+02 -4.08244e+02 Constr. rmsd 2.90435e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33402999 vol min/aver 0.354! load imb.: force 11.5% pme mesh/force 1.044 Step Time 33403000 66806.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56017e+03 2.39596e+04 1.81194e+04 2.13380e+02 3.36439e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59660e+04 -2.41158e+03 -2.57788e+05 6.12735e+02 -1.43404e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57265e+04 -8.76774e+04 1.18218e+06 2.98280e+02 -3.44322e+02 Constr. rmsd 3.05455e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33403999 vol min/aver 0.342! load imb.: force 13.5% pme mesh/force 1.078 Step Time 33404000 66808.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49071e+03 2.41398e+04 1.79780e+04 1.43206e+02 3.41341e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58022e+04 -2.30616e+03 -2.58214e+05 6.68626e+02 -1.43884e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54900e+04 -8.83941e+04 1.18219e+06 2.97014e+02 -1.21252e+02 Constr. rmsd 2.94411e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33404999 vol min/aver 0.349! load imb.: force 9.2% pme mesh/force 1.096 Step Time 33405000 66810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43898e+03 2.42513e+04 1.77660e+04 1.53247e+02 3.34754e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59767e+04 -1.76332e+03 -2.59499e+05 6.42928e+02 -1.44686e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52671e+04 -8.94190e+04 1.18225e+06 2.95821e+02 -1.61590e+02 Constr. rmsd 3.10691e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33405999 vol min/aver 0.371! load imb.: force 11.1% pme mesh/force 1.061 Step Time 33406000 66812.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56834e+03 2.39460e+04 1.77772e+04 1.58581e+02 3.48470e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61735e+04 -1.77452e+03 -2.59432e+05 6.19376e+02 -1.44479e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48126e+04 -8.96662e+04 1.18229e+06 2.93388e+02 -1.92499e+02 Constr. rmsd 3.09544e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33406999 vol min/aver 0.365! load imb.: force 12.1% pme mesh/force 1.025 Step Time 33407000 66814.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46774e+03 2.44406e+04 1.80889e+04 1.73163e+02 3.44141e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59514e+04 -1.81738e+03 -2.59164e+05 6.65484e+02 -1.43753e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52475e+04 -8.85054e+04 1.18238e+06 2.95716e+02 3.82132e+01 Constr. rmsd 2.97293e-06 DD step 33407999 vol min/aver 0.370 load imb.: force 11.1% pme mesh/force 1.078 Step Time 33408000 66816.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70815e+03 2.42901e+04 1.77210e+04 1.55189e+02 3.42657e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61107e+04 -1.71722e+03 -2.59163e+05 5.95966e+02 -1.43872e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47418e+04 -8.91305e+04 1.18236e+06 2.93009e+02 -4.02853e+01 Constr. rmsd 3.08411e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33408999 vol min/aver 0.363! load imb.: force 9.9% pme mesh/force 1.044 Step Time 33409000 66818.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57650e+03 2.44290e+04 1.77823e+04 1.89230e+02 3.48000e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61449e+04 -2.39838e+03 -2.58933e+05 6.17601e+02 -1.44112e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52127e+04 -8.88992e+04 1.18246e+06 2.95530e+02 -7.54135e+01 Constr. rmsd 3.09642e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33409999 vol min/aver 0.372! load imb.: force 9.9% pme mesh/force 1.083 Step Time 33410000 66820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72336e+03 2.43552e+04 1.78701e+04 2.03300e+02 3.39061e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62250e+04 -1.82736e+03 -2.59325e+05 6.24305e+02 -1.43760e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55611e+04 -8.81992e+04 1.18245e+06 2.97395e+02 7.75988e+01 Constr. rmsd 3.04215e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33410999 vol min/aver 0.360! load imb.: force 12.2% pme mesh/force 1.076 Step Time 33411000 66822.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52199e+03 2.40807e+04 1.79629e+04 1.84998e+02 3.52121e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62522e+04 -2.10060e+03 -2.58978e+05 6.10573e+02 -1.43944e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55733e+04 -8.83706e+04 1.18254e+06 2.97460e+02 3.25245e+01 Constr. rmsd 2.88821e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33411999 vol min/aver 0.365! load imb.: force 9.2% pme mesh/force 1.041 Step Time 33412000 66824.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45313e+03 2.44668e+04 1.79897e+04 1.54981e+02 3.37901e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60816e+04 -1.94094e+03 -2.59423e+05 6.41172e+02 -1.44198e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53017e+04 -8.88960e+04 1.18272e+06 2.96007e+02 -2.20627e+02 Constr. rmsd 3.04291e-06 DD step 33412999 vol min/aver 0.348 load imb.: force 10.5% pme mesh/force 1.075 Step Time 33413000 66826.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59271e+03 2.43922e+04 1.78299e+04 1.80167e+02 3.38439e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62312e+04 -2.52071e+03 -2.59082e+05 6.27813e+02 -1.44365e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51881e+04 -8.91767e+04 1.18273e+06 2.95398e+02 -2.84980e+02 Constr. rmsd 3.09523e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33413999 vol min/aver 0.339! load imb.: force 9.1% pme mesh/force 1.049 Step Time 33414000 66828.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57336e+03 2.42078e+04 1.77483e+04 1.72686e+02 3.27653e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58730e+04 -1.64123e+03 -2.60239e+05 6.49258e+02 -1.45379e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44668e+04 -9.09124e+04 1.18277e+06 2.91538e+02 -2.52805e+02 Constr. rmsd 2.89802e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33414999 vol min/aver 0.328! load imb.: force 8.5% pme mesh/force 1.074 Step Time 33415000 66830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23413e+03 2.43159e+04 1.80083e+04 2.17326e+02 3.48371e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61451e+04 -1.72877e+03 -2.59995e+05 6.29512e+02 -1.44689e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51577e+04 -8.95318e+04 1.18287e+06 2.95236e+02 6.73473e+02 Constr. rmsd 2.98245e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33415999 vol min/aver 0.322! load imb.: force 12.4% pme mesh/force 1.087 Step Time 33416000 66832.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48783e+03 2.42410e+04 1.78243e+04 1.56182e+02 3.41387e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59990e+04 -2.90306e+03 -2.59364e+05 6.37932e+02 -1.45507e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46811e+04 -9.08259e+04 1.18290e+06 2.92684e+02 -3.88201e+02 Constr. rmsd 3.06834e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33416999 vol min/aver 0.348! load imb.: force 9.4% pme mesh/force 1.069 Step Time 33417000 66834.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63170e+03 2.43380e+04 1.76379e+04 1.57954e+02 3.42275e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60378e+04 -2.07473e+03 -2.59691e+05 6.32644e+02 -1.44907e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46539e+04 -9.02534e+04 1.18287e+06 2.92539e+02 -4.71151e+02 Constr. rmsd 3.06887e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33417999 vol min/aver 0.334! load imb.: force 12.3% pme mesh/force 1.052 Step Time 33418000 66836.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44777e+03 2.45564e+04 1.79882e+04 1.65743e+02 3.45366e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58704e+04 -2.36565e+03 -2.58704e+05 6.37441e+02 -1.43950e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54597e+04 -8.84900e+04 1.18286e+06 2.96852e+02 2.73305e+02 Constr. rmsd 3.03941e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33418999 vol min/aver 0.363! load imb.: force 9.2% pme mesh/force 1.103 Step Time 33419000 66838.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27138e+03 2.41035e+04 1.80034e+04 1.79924e+02 3.46337e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59880e+04 -2.38033e+03 -2.59939e+05 6.26234e+02 -1.45684e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54340e+04 -9.02499e+04 1.18290e+06 2.96714e+02 2.96158e+02 Constr. rmsd 3.08762e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33419999 vol min/aver 0.346! load imb.: force 14.2% pme mesh/force 1.024 Step Time 33420000 66840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34047e+03 2.43390e+04 1.78943e+04 1.84633e+02 3.43658e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58973e+04 -1.57688e+03 -2.59579e+05 6.12260e+02 -1.44451e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54037e+04 -8.90474e+04 1.18285e+06 2.96553e+02 4.67506e+02 Constr. rmsd 3.11202e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33420999 vol min/aver 0.359! load imb.: force 9.8% pme mesh/force 1.071 Step Time 33421000 66842.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36972e+03 2.43574e+04 1.78509e+04 1.55399e+02 3.47433e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56832e+04 -1.50039e+03 -2.59458e+05 6.22461e+02 -1.44445e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57487e+04 -8.86960e+04 1.18287e+06 2.98399e+02 2.46048e+02 Constr. rmsd 3.07723e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33421999 vol min/aver 0.398! load imb.: force 12.0% pme mesh/force 1.065 Step Time 33422000 66844.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63803e+03 2.46557e+04 1.80276e+04 2.09074e+02 3.42509e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58818e+04 -2.55272e+03 -2.58905e+05 6.56911e+02 -1.43964e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56979e+04 -8.82661e+04 1.18314e+06 2.98127e+02 8.05777e+01 Constr. rmsd 2.94713e-06 DD step 33422999 vol min/aver 0.368 load imb.: force 11.9% pme mesh/force 1.060 Step Time 33423000 66846.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44330e+03 2.43010e+04 1.79575e+04 2.05827e+02 3.47395e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59623e+04 -2.41997e+03 -2.59221e+05 6.43495e+02 -1.44654e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56645e+04 -8.89896e+04 1.18325e+06 2.97948e+02 2.90773e+02 Constr. rmsd 3.09434e-06 DD step 33423999 vol min/aver 0.358 load imb.: force 8.9% pme mesh/force 1.042 Step Time 33424000 66848.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62977e+03 2.42509e+04 1.79540e+04 1.64213e+02 3.43714e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61560e+04 -1.97017e+03 -2.59697e+05 6.08922e+02 -1.44466e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54112e+04 -8.90551e+04 1.18322e+06 2.96593e+02 -1.63639e+02 Constr. rmsd 3.17093e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33424999 vol min/aver 0.367! load imb.: force 14.1% pme mesh/force 1.061 Step Time 33425000 66850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49887e+03 2.44946e+04 1.79383e+04 1.84506e+02 3.42820e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60466e+04 -2.01459e+03 -2.59255e+05 6.26771e+02 -1.44052e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52893e+04 -8.87623e+04 1.18326e+06 2.95940e+02 8.73065e+01 Constr. rmsd 2.87800e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33425999 vol min/aver 0.375! load imb.: force 15.3% pme mesh/force 1.019 Step Time 33426000 66852.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45841e+03 2.42176e+04 1.79654e+04 1.83466e+02 3.52138e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61002e+04 -2.05719e+03 -2.59480e+05 6.08145e+02 -1.44483e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49412e+04 -8.95414e+04 1.18332e+06 2.94077e+02 2.10561e+02 Constr. rmsd 2.94570e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33426999 vol min/aver 0.365! load imb.: force 10.2% pme mesh/force 1.076 Step Time 33427000 66854.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50575e+03 2.45704e+04 1.76631e+04 2.23488e+02 3.39186e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59324e+04 -1.80021e+03 -2.59661e+05 6.40201e+02 -1.44534e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58271e+04 -8.87072e+04 1.18317e+06 2.98819e+02 -1.05700e+02 Constr. rmsd 2.99632e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33427999 vol min/aver 0.380! load imb.: force 10.5% pme mesh/force 1.047 Step Time 33428000 66856.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65804e+03 2.43783e+04 1.77597e+04 1.69314e+02 3.44472e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60994e+04 -1.54252e+03 -2.59593e+05 5.76919e+02 -1.44049e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56411e+04 -8.84082e+04 1.18318e+06 2.97823e+02 6.09884e+01 Constr. rmsd 2.98863e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33428999 vol min/aver 0.366! load imb.: force 11.4% pme mesh/force 1.083 Step Time 33429000 66858.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52849e+03 2.44596e+04 1.77557e+04 1.61233e+02 3.29576e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60720e+04 -2.28167e+03 -2.59071e+05 6.09707e+02 -1.44470e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59771e+04 -8.84929e+04 1.18324e+06 2.99622e+02 -6.34338e+02 Constr. rmsd 3.05079e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33429999 vol min/aver 0.356! load imb.: force 9.1% pme mesh/force 1.078 Step Time 33430000 66860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48152e+03 2.46228e+04 1.77746e+04 1.81380e+02 3.42628e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60796e+04 -2.09483e+03 -2.59045e+05 6.72580e+02 -1.43901e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58081e+04 -8.80925e+04 1.18322e+06 2.98717e+02 4.94724e+02 Constr. rmsd 3.08975e-06 DD step 33430999 vol min/aver 0.354 load imb.: force 9.8% pme mesh/force 1.091 Step Time 33431000 66862.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40644e+03 2.45553e+04 1.77849e+04 2.03222e+02 3.48249e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60601e+04 -2.22116e+03 -2.58412e+05 5.85012e+02 -1.43556e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54115e+04 -8.81441e+04 1.18335e+06 2.96594e+02 2.85047e+02 Constr. rmsd 2.97722e-06 DD step 33431999 vol min/aver 0.328 load imb.: force 10.2% pme mesh/force 1.067 Step Time 33432000 66864.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43350e+03 2.45635e+04 1.77383e+04 2.11507e+02 3.35288e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61821e+04 -2.63846e+03 -2.59305e+05 6.20489e+02 -1.44842e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47253e+04 -9.01163e+04 1.18341e+06 2.92921e+02 -4.84247e+02 Constr. rmsd 2.96303e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33432999 vol min/aver 0.313! load imb.: force 10.5% pme mesh/force 1.045 Step Time 33433000 66866.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43281e+03 2.45156e+04 1.78041e+04 1.75378e+02 3.38592e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62318e+04 -1.83535e+03 -2.60172e+05 6.42071e+02 -1.44820e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45321e+04 -9.02880e+04 1.18361e+06 2.91887e+02 -3.53611e+01 Constr. rmsd 2.93496e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33433999 vol min/aver 0.327! load imb.: force 9.7% pme mesh/force 1.095 Step Time 33434000 66868.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51956e+03 2.41729e+04 1.78795e+04 1.70756e+02 3.44620e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65414e+04 -2.04752e+03 -2.59833e+05 6.50331e+02 -1.44500e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55846e+04 -8.89153e+04 1.18367e+06 2.97521e+02 -4.63839e+01 Constr. rmsd 2.98963e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33434999 vol min/aver 0.326! load imb.: force 10.4% pme mesh/force 1.077 Step Time 33435000 66870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33529e+03 2.42758e+04 1.79892e+04 1.74389e+02 3.50014e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61043e+04 -2.43529e+03 -2.59157e+05 6.20124e+02 -1.44594e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49881e+04 -8.96055e+04 1.18382e+06 2.94328e+02 2.83881e+02 Constr. rmsd 2.95755e-06 DD step 33435999 vol min/aver 0.351 load imb.: force 11.2% pme mesh/force 1.068 Step Time 33436000 66872.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43736e+03 2.45853e+04 1.77462e+04 1.60952e+02 3.34101e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62442e+04 -2.02365e+03 -2.59831e+05 6.14804e+02 -1.44725e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48824e+04 -8.98426e+04 1.18377e+06 2.93762e+02 4.39686e+01 Constr. rmsd 2.98629e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33436999 vol min/aver 0.316! load imb.: force 10.3% pme mesh/force 1.099 Step Time 33437000 66874.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45672e+03 2.47526e+04 1.78229e+04 1.57463e+02 3.40081e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60793e+04 -2.86618e+03 -2.58073e+05 6.31274e+02 -1.43638e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58803e+04 -8.77578e+04 1.18377e+06 2.99103e+02 3.32099e+02 Constr. rmsd 2.97043e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33437999 vol min/aver 0.332! load imb.: force 10.9% pme mesh/force 1.090 Step Time 33438000 66876.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62273e+03 2.47244e+04 1.79304e+04 1.36364e+02 3.45102e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61498e+04 -2.00781e+03 -2.59579e+05 6.36989e+02 -1.43935e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59858e+04 -8.79491e+04 1.18383e+06 2.99668e+02 3.76176e+00 Constr. rmsd 3.02185e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33438999 vol min/aver 0.324! load imb.: force 11.1% pme mesh/force 1.054 Step Time 33439000 66878.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60611e+03 2.42382e+04 1.78105e+04 1.80257e+02 3.45519e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63736e+04 -1.85480e+03 -2.59550e+05 6.16632e+02 -1.44124e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55158e+04 -8.86084e+04 1.18380e+06 2.97153e+02 2.38592e+02 Constr. rmsd 3.08740e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33439999 vol min/aver 0.320! load imb.: force 10.0% pme mesh/force 1.057 Step Time 33440000 66880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46696e+03 2.47746e+04 1.78687e+04 2.40718e+02 3.43727e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66023e+04 -2.30859e+03 -2.58843e+05 6.39488e+02 -1.43121e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56588e+04 -8.74627e+04 1.18375e+06 2.97918e+02 2.13019e+02 Constr. rmsd 3.00415e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33440999 vol min/aver 0.340! load imb.: force 12.1% pme mesh/force 1.051 Step Time 33441000 66882.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49544e+03 2.47922e+04 1.80064e+04 2.15832e+02 3.35328e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61107e+04 -2.31468e+03 -2.58895e+05 6.21612e+02 -1.43615e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52279e+04 -8.83866e+04 1.18379e+06 2.95612e+02 -4.95473e+02 Constr. rmsd 3.02789e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33441999 vol min/aver 0.343! load imb.: force 11.1% pme mesh/force 1.062 Step Time 33442000 66884.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39303e+03 2.41171e+04 1.78716e+04 1.54961e+02 3.41250e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61181e+04 -2.12192e+03 -2.59649e+05 6.58564e+02 -1.45045e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48942e+04 -9.01508e+04 1.18377e+06 2.93825e+02 -4.11666e+02 Constr. rmsd 2.99673e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33442999 vol min/aver 0.317! load imb.: force 12.0% pme mesh/force 1.036 Step Time 33443000 66886.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63135e+03 2.43226e+04 1.79815e+04 1.91076e+02 3.34382e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60204e+04 -2.55476e+03 -2.58881e+05 5.88055e+02 -1.44357e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52824e+04 -8.90750e+04 1.18380e+06 2.95903e+02 -5.28058e+02 Constr. rmsd 2.93338e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33443999 vol min/aver 0.333! load imb.: force 8.8% pme mesh/force 1.080 Step Time 33444000 66888.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46803e+03 2.41200e+04 1.79410e+04 1.97611e+02 3.46101e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60990e+04 -2.22742e+03 -2.59366e+05 6.09177e+02 -1.44697e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49454e+04 -8.97518e+04 1.18389e+06 2.94099e+02 2.08737e+02 Constr. rmsd 2.95791e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33444999 vol min/aver 0.331! load imb.: force 10.4% pme mesh/force 1.080 Step Time 33445000 66890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36442e+03 2.43056e+04 1.79612e+04 1.74220e+02 3.34817e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60708e+04 -2.55141e+03 -2.58630e+05 6.08405e+02 -1.44349e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51327e+04 -8.92158e+04 1.18378e+06 2.95102e+02 -3.42706e+02 Constr. rmsd 3.01195e-06 DD step 33445999 vol min/aver 0.325 load imb.: force 16.0% pme mesh/force 1.017 Step Time 33446000 66892.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50525e+03 2.44236e+04 1.77224e+04 1.78773e+02 3.38709e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62100e+04 -2.44254e+03 -2.58824e+05 5.99916e+02 -1.44239e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54603e+04 -8.87789e+04 1.18372e+06 2.96855e+02 -1.02838e+02 Constr. rmsd 3.01347e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33446999 vol min/aver 0.333! load imb.: force 10.3% pme mesh/force 1.091 Step Time 33447000 66894.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53836e+03 2.42933e+04 1.78830e+04 1.92720e+02 3.42527e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62468e+04 -1.89585e+03 -2.59542e+05 6.41313e+02 -1.44217e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47598e+04 -8.94571e+04 1.18382e+06 2.93106e+02 5.72158e+01 Constr. rmsd 2.97455e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33447999 vol min/aver 0.360! load imb.: force 10.3% pme mesh/force 1.042 Step Time 33448000 66896.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40546e+03 2.46370e+04 1.78376e+04 1.50711e+02 3.42169e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60427e+04 -2.38908e+03 -2.58816e+05 5.68577e+02 -1.44141e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52500e+04 -8.88914e+04 1.18403e+06 2.95730e+02 -4.82850e+02 Constr. rmsd 3.05473e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33448999 vol min/aver 0.375! load imb.: force 10.0% pme mesh/force 1.046 Step Time 33449000 66898.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52067e+03 2.43970e+04 1.79258e+04 1.44305e+02 3.37048e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59858e+04 -1.77303e+03 -2.59372e+05 6.34994e+02 -1.44166e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50383e+04 -8.91273e+04 1.18406e+06 2.94596e+02 2.51889e+02 Constr. rmsd 2.87296e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33449999 vol min/aver 0.371! load imb.: force 9.7% pme mesh/force 1.047 Step Time 33450000 66900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47357e+03 2.44023e+04 1.79198e+04 2.20727e+02 3.35557e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59337e+04 -2.22474e+03 -2.58721e+05 6.18309e+02 -1.44022e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49833e+04 -8.90386e+04 1.18406e+06 2.94302e+02 1.62609e+02 Constr. rmsd 3.00895e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33450999 vol min/aver 0.351! load imb.: force 11.1% pme mesh/force 1.060 Step Time 33451000 66902.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63731e+03 2.46113e+04 1.78894e+04 2.02556e+02 3.48116e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60198e+04 -2.26496e+03 -2.59229e+05 6.36324e+02 -1.44016e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46711e+04 -8.93448e+04 1.18415e+06 2.92631e+02 -1.23912e+02 Constr. rmsd 2.99522e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33451999 vol min/aver 0.347! load imb.: force 14.5% pme mesh/force 1.034 Step Time 33452000 66904.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52792e+03 2.44547e+04 1.78764e+04 1.74903e+02 3.37728e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60141e+04 -1.95659e+03 -2.58946e+05 5.99007e+02 -1.43879e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53715e+04 -8.85072e+04 1.18416e+06 2.96380e+02 3.53332e+02 Constr. rmsd 3.02016e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33452999 vol min/aver 0.341! load imb.: force 11.3% pme mesh/force 1.023 Step Time 33453000 66906.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46471e+03 2.45778e+04 1.79063e+04 2.11236e+02 3.41357e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60239e+04 -2.38701e+03 -2.58724e+05 5.86940e+02 -1.43926e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47154e+04 -8.92111e+04 1.18423e+06 2.92868e+02 2.24928e+02 Constr. rmsd 2.99512e-06 DD step 33453999 vol min/aver 0.320 load imb.: force 12.3% pme mesh/force 1.039 Step Time 33454000 66908.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40802e+03 2.45928e+04 1.79446e+04 1.81805e+02 3.39354e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59472e+04 -2.32780e+03 -2.58536e+05 6.30891e+02 -1.43765e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56142e+04 -8.81510e+04 1.18422e+06 2.97679e+02 -8.00002e+01 Constr. rmsd 2.88161e-06 DD step 33454999 vol min/aver 0.336 load imb.: force 8.8% pme mesh/force 1.042 Step Time 33455000 66910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41263e+03 2.44073e+04 1.78522e+04 1.44073e+02 3.38474e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59171e+04 -2.99401e+03 -2.57338e+05 6.47484e+02 -1.43567e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53246e+04 -8.82420e+04 1.18413e+06 2.96129e+02 -9.39103e+01 Constr. rmsd 3.02448e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33455999 vol min/aver 0.336! load imb.: force 14.2% pme mesh/force 1.096 Step Time 33456000 66912.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48115e+03 2.44289e+04 1.77425e+04 1.46241e+02 3.49653e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59528e+04 -2.45163e+03 -2.58540e+05 6.01756e+02 -1.44142e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52778e+04 -8.88638e+04 1.18419e+06 2.95878e+02 -2.87331e+02 Constr. rmsd 2.98582e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33456999 vol min/aver 0.314! load imb.: force 8.8% pme mesh/force 1.084 Step Time 33457000 66914.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59333e+03 2.42882e+04 1.76266e+04 1.94972e+02 3.43172e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61487e+04 -2.86653e+03 -2.58084e+05 6.05195e+02 -1.44062e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56926e+04 -8.83693e+04 1.18419e+06 2.98099e+02 -3.18307e+02 Constr. rmsd 3.08367e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33457999 vol min/aver 0.318! load imb.: force 15.9% pme mesh/force 1.045 Step Time 33458000 66916.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66523e+03 2.45465e+04 1.79648e+04 1.81748e+02 3.28427e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57796e+04 -2.91054e+03 -2.58905e+05 6.19858e+02 -1.44773e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52667e+04 -8.95064e+04 1.18423e+06 2.95819e+02 -7.09686e+02 Constr. rmsd 3.01301e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33458999 vol min/aver 0.334! load imb.: force 10.1% pme mesh/force 1.100 Step Time 33459000 66918.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63068e+03 2.39153e+04 1.76743e+04 2.21618e+02 3.45374e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58358e+04 -2.31071e+03 -2.59221e+05 6.62186e+02 -1.45138e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47031e+04 -9.04352e+04 1.18423e+06 2.92803e+02 8.55816e+01 Constr. rmsd 2.93637e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33459999 vol min/aver 0.344! load imb.: force 8.8% pme mesh/force 1.069 Step Time 33460000 66920.00000 Writing checkpoint, step 33460000 at Thu Mar 9 18:35:43 2023 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49798e+03 2.43314e+04 1.80255e+04 1.82661e+02 3.36692e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59572e+04 -1.78394e+03 -2.59380e+05 6.50163e+02 -1.44152e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58124e+04 -8.83400e+04 1.18438e+06 2.98740e+02 2.11100e+02 Constr. rmsd 3.18268e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33460999 vol min/aver 0.311! load imb.: force 10.0% pme mesh/force 1.088 Step Time 33461000 66922.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49999e+03 2.44165e+04 1.81208e+04 1.58284e+02 3.42780e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56544e+04 -2.26967e+03 -2.58765e+05 6.26650e+02 -1.44130e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46323e+04 -8.94975e+04 1.18442e+06 2.92424e+02 -2.74964e+02 Constr. rmsd 3.02103e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33461999 vol min/aver 0.287! load imb.: force 11.2% pme mesh/force 1.082 Step Time 33462000 66924.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52645e+03 2.47611e+04 1.79783e+04 1.75729e+02 3.41762e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56674e+04 -2.55718e+03 -2.58011e+05 6.68692e+02 -1.43373e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50208e+04 -8.83522e+04 1.18449e+06 2.94503e+02 4.82966e+02 Constr. rmsd 2.89117e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33462999 vol min/aver 0.303! load imb.: force 9.9% pme mesh/force 1.081 Step Time 33463000 66926.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56114e+03 2.44060e+04 1.78270e+04 1.90040e+02 3.42002e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57091e+04 -1.98944e+03 -2.58817e+05 6.40035e+02 -1.44053e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54600e+04 -8.85929e+04 1.18437e+06 2.96854e+02 -2.30151e+02 Constr. rmsd 2.90731e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33463999 vol min/aver 0.299! load imb.: force 13.2% pme mesh/force 1.058 Step Time 33464000 66928.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56679e+03 2.44215e+04 1.77661e+04 2.05346e+02 3.42937e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60038e+04 -1.94524e+03 -2.58655e+05 6.74024e+02 -1.43533e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59355e+04 -8.75975e+04 1.18441e+06 2.99399e+02 1.63576e+01 Constr. rmsd 2.88442e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33464999 vol min/aver 0.323! load imb.: force 9.6% pme mesh/force 1.079 Step Time 33465000 66930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50427e+03 2.40662e+04 1.78454e+04 1.68894e+02 3.49811e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58073e+04 -2.49313e+03 -2.57477e+05 6.98885e+02 -1.43381e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63395e+04 -8.70414e+04 1.18447e+06 3.01561e+02 1.59823e+02 Constr. rmsd 3.14830e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33465999 vol min/aver 0.292! load imb.: force 8.4% pme mesh/force 1.069 Step Time 33466000 66932.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42111e+03 2.43681e+04 1.78821e+04 1.91337e+02 3.47396e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59406e+04 -2.42227e+03 -2.58317e+05 6.05184e+02 -1.43857e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49604e+04 -8.88965e+04 1.18473e+06 2.94180e+02 4.91480e+02 Constr. rmsd 2.98319e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33466999 vol min/aver 0.316! load imb.: force 10.2% pme mesh/force 1.048 Step Time 33467000 66934.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64682e+03 2.44420e+04 1.80336e+04 1.91121e+02 3.51645e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56904e+04 -2.93666e+03 -2.58034e+05 5.79296e+02 -1.43871e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58984e+04 -8.79726e+04 1.18471e+06 2.99200e+02 -5.69361e+02 Constr. rmsd 2.98485e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33467999 vol min/aver 0.310! load imb.: force 9.2% pme mesh/force 1.118 Step Time 33468000 66936.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60690e+03 2.42295e+04 1.77234e+04 1.63861e+02 3.38765e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55615e+04 -2.56850e+03 -2.58130e+05 6.13604e+02 -1.44412e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56653e+04 -8.87465e+04 1.18472e+06 2.97953e+02 -7.18124e+01 Constr. rmsd 3.00250e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33468999 vol min/aver 0.299! load imb.: force 9.4% pme mesh/force 1.074 Step Time 33469000 66938.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46785e+03 2.41467e+04 1.77693e+04 2.19630e+02 3.42373e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58144e+04 -1.66768e+03 -2.60075e+05 6.05565e+02 -1.45295e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41540e+04 -9.11413e+04 1.18478e+06 2.89863e+02 -4.27589e+00 Constr. rmsd 2.87241e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33469999 vol min/aver 0.303! load imb.: force 11.2% pme mesh/force 1.089 Step Time 33470000 66940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62778e+03 2.43892e+04 1.79819e+04 1.91993e+02 3.48122e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57019e+04 -1.84680e+03 -2.59418e+05 6.12520e+02 -1.44279e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48856e+04 -8.93932e+04 1.18487e+06 2.93779e+02 4.05186e+01 Constr. rmsd 2.88281e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33470999 vol min/aver 0.313! load imb.: force 13.8% pme mesh/force 1.066 Step Time 33471000 66942.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53141e+03 2.40836e+04 1.78564e+04 2.02386e+02 3.43416e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56015e+04 -2.69773e+03 -2.58563e+05 6.52762e+02 -1.44898e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47195e+04 -9.01789e+04 1.18485e+06 2.92890e+02 3.70676e+02 Constr. rmsd 3.01122e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33471999 vol min/aver 0.318! load imb.: force 11.6% pme mesh/force 1.072 Step Time 33472000 66944.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49808e+03 2.38079e+04 1.80166e+04 1.95613e+02 3.42214e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55575e+04 -1.85626e+03 -2.59032e+05 6.04041e+02 -1.44786e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.40951e+04 -9.06910e+04 1.18495e+06 2.89548e+02 -5.10736e+02 Constr. rmsd 2.97472e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33472999 vol min/aver 0.310! load imb.: force 13.9% pme mesh/force 1.059 Step Time 33473000 66946.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60325e+03 2.42081e+04 1.79298e+04 1.44354e+02 3.42032e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54146e+04 -1.92632e+03 -2.59916e+05 6.53890e+02 -1.45467e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46557e+04 -9.08117e+04 1.18513e+06 2.92549e+02 -4.10437e+02 Constr. rmsd 2.82722e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33473999 vol min/aver 0.304! load imb.: force 12.9% pme mesh/force 1.069 Step Time 33474000 66948.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36994e+03 2.41081e+04 1.78370e+04 2.24343e+02 3.28668e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55260e+04 -2.37981e+03 -2.59306e+05 5.97249e+02 -1.45737e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50832e+04 -9.06533e+04 1.18513e+06 2.94837e+02 -2.20981e+02 Constr. rmsd 2.88107e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33474999 vol min/aver 0.303! load imb.: force 21.5% pme mesh/force 1.036 Step Time 33475000 66950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37225e+03 2.44096e+04 1.79924e+04 2.16852e+02 3.34487e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53251e+04 -1.92717e+03 -2.59323e+05 6.27037e+02 -1.44962e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53292e+04 -8.96331e+04 1.18510e+06 2.96154e+02 5.41796e+01 Constr. rmsd 3.03177e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33475999 vol min/aver 0.288! load imb.: force 9.5% pme mesh/force 1.049 Step Time 33476000 66952.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36735e+03 2.44815e+04 1.79725e+04 2.15468e+02 3.46857e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58052e+04 -2.05298e+03 -2.58706e+05 6.04666e+02 -1.43844e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61381e+04 -8.77059e+04 1.18520e+06 3.00483e+02 3.74487e+02 Constr. rmsd 3.08176e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33476999 vol min/aver 0.300! load imb.: force 9.5% pme mesh/force 1.115 Step Time 33477000 66954.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39940e+03 2.44173e+04 1.76739e+04 1.75890e+02 3.48250e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58780e+04 -1.34547e+03 -2.60660e+05 6.04917e+02 -1.45374e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52858e+04 -9.00882e+04 1.18526e+06 2.95922e+02 7.16227e+02 Constr. rmsd 3.01010e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33477999 vol min/aver 0.291! load imb.: force 11.2% pme mesh/force 1.085 Step Time 33478000 66956.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36273e+03 2.46441e+04 1.79040e+04 1.65371e+02 3.50522e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58157e+04 -2.04196e+03 -2.59609e+05 6.26425e+02 -1.44627e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51590e+04 -8.94683e+04 1.18516e+06 2.95242e+02 2.67939e+01 Constr. rmsd 2.97181e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33478999 vol min/aver 0.300! load imb.: force 12.7% pme mesh/force 1.095 Step Time 33479000 66958.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61177e+03 2.42144e+04 1.79000e+04 1.92296e+02 3.50842e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58376e+04 -1.70274e+03 -2.59504e+05 6.25307e+02 -1.44317e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43698e+04 -8.99473e+04 1.18510e+06 2.91018e+02 -1.76049e+02 Constr. rmsd 2.87049e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33479999 vol min/aver 0.301! load imb.: force 11.5% pme mesh/force 1.048 Step Time 33480000 66960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37573e+03 2.44181e+04 1.79307e+04 1.93542e+02 3.52562e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58498e+04 -2.07092e+03 -2.59145e+05 6.07496e+02 -1.44315e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56790e+04 -8.86363e+04 1.18511e+06 2.98026e+02 4.21432e+02 Constr. rmsd 2.88620e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33480999 vol min/aver 0.338! load imb.: force 8.2% pme mesh/force 1.064 Step Time 33481000 66962.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56203e+03 2.47460e+04 1.78309e+04 1.79786e+02 3.38934e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58067e+04 -2.29619e+03 -2.58893e+05 6.25154e+02 -1.44049e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56421e+04 -8.84069e+04 1.18534e+06 2.97829e+02 9.74029e+01 Constr. rmsd 2.97026e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33481999 vol min/aver 0.334! load imb.: force 10.4% pme mesh/force 1.090 Step Time 33482000 66964.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41701e+03 2.42949e+04 1.79028e+04 1.99739e+02 3.37048e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57762e+04 -2.88877e+03 -2.57950e+05 6.29538e+02 -1.44248e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55858e+04 -8.86625e+04 1.18503e+06 2.97527e+02 -2.74900e+02 Constr. rmsd 2.94610e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33482999 vol min/aver 0.333! load imb.: force 10.2% pme mesh/force 1.092 Step Time 33483000 66966.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46480e+03 2.42558e+04 1.78518e+04 2.07827e+02 3.35432e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59864e+04 -2.77038e+03 -2.58480e+05 6.48827e+02 -1.44481e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53744e+04 -8.91061e+04 1.18507e+06 2.96396e+02 -6.06400e+02 Constr. rmsd 2.99885e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33483999 vol min/aver 0.344! load imb.: force 9.5% pme mesh/force 1.093 Step Time 33484000 66968.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34388e+03 2.49769e+04 1.79778e+04 1.83762e+02 3.44174e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56720e+04 -1.86236e+03 -2.59555e+05 6.24204e+02 -1.44197e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61399e+04 -8.80572e+04 1.18520e+06 3.00493e+02 -1.65789e+02 Constr. rmsd 3.08263e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33484999 vol min/aver 0.292! load imb.: force 9.0% pme mesh/force 1.082 Step Time 33485000 66970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45465e+03 2.45886e+04 1.78509e+04 1.99885e+02 3.41513e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59412e+04 -2.33328e+03 -2.58814e+05 6.39928e+02 -1.44057e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50883e+04 -8.89689e+04 1.18533e+06 2.94864e+02 -4.31841e+02 Constr. rmsd 2.95279e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33485999 vol min/aver 0.323! load imb.: force 10.6% pme mesh/force 1.059 Step Time 33486000 66972.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55571e+03 2.44539e+04 1.80317e+04 2.11948e+02 3.40316e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58600e+04 -2.18999e+03 -2.59091e+05 6.33057e+02 -1.44131e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50771e+04 -8.90539e+04 1.18548e+06 2.94804e+02 5.92448e+01 Constr. rmsd 2.94670e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33486999 vol min/aver 0.347! load imb.: force 10.2% pme mesh/force 1.083 Step Time 33487000 66974.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46106e+03 2.44474e+04 1.79827e+04 1.60231e+02 3.43359e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58244e+04 -1.84002e+03 -2.60100e+05 6.11283e+02 -1.45019e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56169e+04 -8.94022e+04 1.18546e+06 2.97694e+02 1.55556e+02 Constr. rmsd 3.07946e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33487999 vol min/aver 0.351! load imb.: force 7.7% pme mesh/force 1.107 Step Time 33488000 66976.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51768e+03 2.44292e+04 1.79719e+04 1.87281e+02 3.46396e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61888e+04 -2.08750e+03 -2.59492e+05 6.16985e+02 -1.44204e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54766e+04 -8.87272e+04 1.18547e+06 2.96943e+02 -7.92169e+01 Constr. rmsd 2.95435e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33488999 vol min/aver 0.340! load imb.: force 11.9% pme mesh/force 1.092 Step Time 33489000 66978.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27064e+03 2.43412e+04 1.78055e+04 1.86151e+02 3.38403e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60376e+04 -2.56004e+03 -2.58907e+05 6.32815e+02 -1.44809e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52197e+04 -8.95896e+04 1.18536e+06 2.95568e+02 -2.21002e+02 Constr. rmsd 2.90412e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33489999 vol min/aver 0.346! load imb.: force 10.9% pme mesh/force 1.111 Step Time 33490000 66980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46437e+03 2.41214e+04 1.80188e+04 1.76719e+02 3.47172e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57881e+04 -2.36330e+03 -2.58813e+05 6.44653e+02 -1.44490e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55448e+04 -8.89452e+04 1.18548e+06 2.97308e+02 -2.30408e+02 Constr. rmsd 3.00834e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33490999 vol min/aver 0.332! load imb.: force 9.1% pme mesh/force 1.061 Step Time 33491000 66982.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35073e+03 2.44154e+04 1.79900e+04 1.76972e+02 3.38700e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57200e+04 -2.22933e+03 -2.59145e+05 6.13795e+02 -1.44721e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48470e+04 -8.98736e+04 1.18556e+06 2.93572e+02 -2.31303e+01 Constr. rmsd 2.98404e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33491999 vol min/aver 0.358! load imb.: force 11.2% pme mesh/force 1.029 Step Time 33492000 66984.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40706e+03 2.46039e+04 1.80252e+04 2.38666e+02 3.34900e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57561e+04 -2.92299e+03 -2.58411e+05 6.57855e+02 -1.44296e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58567e+04 -8.84392e+04 1.18573e+06 2.98977e+02 -2.35317e+02 Constr. rmsd 2.98407e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33492999 vol min/aver 0.366! load imb.: force 12.2% pme mesh/force 1.100 Step Time 33493000 66986.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61305e+03 2.45724e+04 1.80356e+04 1.93169e+02 3.40116e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57039e+04 -2.45743e+03 -2.58108e+05 6.14578e+02 -1.43431e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58954e+04 -8.75357e+04 1.18561e+06 2.99184e+02 -3.27090e+02 Constr. rmsd 3.08038e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33493999 vol min/aver 0.375! load imb.: force 8.3% pme mesh/force 1.081 Step Time 33494000 66988.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43906e+03 2.46527e+04 1.79684e+04 2.19447e+02 3.33686e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59889e+04 -1.67221e+03 -2.58951e+05 6.24915e+02 -1.43393e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57715e+04 -8.76219e+04 1.18568e+06 2.98521e+02 6.33582e+02 Constr. rmsd 3.02373e-06 DD step 33494999 vol min/aver 0.347 load imb.: force 11.5% pme mesh/force 1.041 Step Time 33495000 66990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47940e+03 2.44692e+04 1.80270e+04 1.73709e+02 3.47880e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57278e+04 -1.77859e+03 -2.59110e+05 6.54657e+02 -1.43878e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54661e+04 -8.84117e+04 1.18573e+06 2.96886e+02 2.34596e+02 Constr. rmsd 2.93740e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33495999 vol min/aver 0.370! load imb.: force 9.8% pme mesh/force 1.060 Step Time 33496000 66992.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47567e+03 2.39581e+04 1.80266e+04 1.80444e+02 3.39936e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58865e+04 -2.30951e+03 -2.58649e+05 6.19181e+02 -1.44413e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49050e+04 -8.95076e+04 1.18564e+06 2.93883e+02 -2.31980e+02 Constr. rmsd 2.96237e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33496999 vol min/aver 0.327! load imb.: force 22.2% pme mesh/force 0.915 Step Time 33497000 66994.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48281e+03 2.41450e+04 1.79189e+04 1.73212e+02 3.46652e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58823e+04 -2.19739e+03 -2.59094e+05 5.81042e+02 -1.44642e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50082e+04 -8.96338e+04 1.18568e+06 2.94435e+02 3.80005e+02 Constr. rmsd 2.98572e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33497999 vol min/aver 0.356! load imb.: force 9.4% pme mesh/force 1.057 Step Time 33498000 66996.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51920e+03 2.46252e+04 1.80106e+04 1.99975e+02 3.31194e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56452e+04 -2.51888e+03 -2.58168e+05 6.32952e+02 -1.43741e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47249e+04 -8.90164e+04 1.18576e+06 2.92919e+02 -1.60799e+02 Constr. rmsd 2.94051e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33498999 vol min/aver 0.352! load imb.: force 9.7% pme mesh/force 1.082 Step Time 33499000 66998.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48025e+03 2.44528e+04 1.80033e+04 1.77772e+02 3.40313e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57480e+04 -2.48186e+03 -2.58111e+05 5.96232e+02 -1.43732e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56799e+04 -8.80517e+04 1.18571e+06 2.98031e+02 4.65577e+02 Constr. rmsd 3.14704e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33499999 vol min/aver 0.366! load imb.: force 12.6% pme mesh/force 1.065 Step Time 33500000 67000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59181e+03 2.46491e+04 1.79631e+04 1.60178e+02 3.50492e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58890e+04 -2.58926e+03 -2.57951e+05 6.48987e+02 -1.43133e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54103e+04 -8.77224e+04 1.18587e+06 2.96588e+02 2.25444e+01 Constr. rmsd 2.95254e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33500999 vol min/aver 0.352! load imb.: force 9.4% pme mesh/force 1.075 Step Time 33501000 67002.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54094e+03 2.45765e+04 1.79086e+04 1.97447e+02 3.48642e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56457e+04 -2.65138e+03 -2.57730e+05 6.63857e+02 -1.43362e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52097e+04 -8.81521e+04 1.18587e+06 2.95514e+02 -2.94583e+02 Constr. rmsd 2.88498e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33501999 vol min/aver 0.336! load imb.: force 10.2% pme mesh/force 1.057 Step Time 33502000 67004.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52769e+03 2.43260e+04 1.80113e+04 1.88006e+02 3.39691e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58601e+04 -2.68034e+03 -2.58313e+05 6.37061e+02 -1.44047e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54044e+04 -8.86423e+04 1.18584e+06 2.96556e+02 -4.30890e+02 Constr. rmsd 3.12688e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33502999 vol min/aver 0.355! load imb.: force 11.3% pme mesh/force 1.097 Step Time 33503000 67006.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67358e+03 2.40054e+04 1.79491e+04 1.84111e+02 3.49308e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59239e+04 -2.23793e+03 -2.58184e+05 6.36445e+02 -1.43556e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49604e+04 -8.85961e+04 1.18580e+06 2.94179e+02 -2.23230e+02 Constr. rmsd 2.87392e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33503999 vol min/aver 0.342! load imb.: force 15.2% pme mesh/force 1.072 Step Time 33504000 67008.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65890e+03 2.44196e+04 1.78890e+04 1.90573e+02 3.37733e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56087e+04 -1.83944e+03 -2.58654e+05 6.30369e+02 -1.43719e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59858e+04 -8.77336e+04 1.18588e+06 2.99668e+02 -5.45268e+02 Constr. rmsd 3.02508e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33504999 vol min/aver 0.363! load imb.: force 9.5% pme mesh/force 1.123 Step Time 33505000 67010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40493e+03 2.40245e+04 1.81392e+04 1.78968e+02 3.43203e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60491e+04 -2.22451e+03 -2.59052e+05 6.81118e+02 -1.44366e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48856e+04 -8.94806e+04 1.18598e+06 2.93779e+02 1.54677e+02 Constr. rmsd 3.06897e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33505999 vol min/aver 0.342! load imb.: force 8.3% pme mesh/force 1.084 Step Time 33506000 67012.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52292e+03 2.45225e+04 1.80204e+04 1.70786e+02 3.41602e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59181e+04 -2.27655e+03 -2.58802e+05 6.84345e+02 -1.43823e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47456e+04 -8.90774e+04 1.18596e+06 2.93030e+02 1.12684e+02 Constr. rmsd 2.96115e-06 DD step 33506999 vol min/aver 0.321 load imb.: force 8.4% pme mesh/force 1.100 Step Time 33507000 67014.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48904e+03 2.39004e+04 1.79134e+04 1.68910e+02 3.39623e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56308e+04 -1.52923e+03 -2.59867e+05 6.48000e+02 -1.45249e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51632e+04 -9.00858e+04 1.18611e+06 2.95265e+02 -1.94855e-01 Constr. rmsd 2.96913e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33507999 vol min/aver 0.336! load imb.: force 9.9% pme mesh/force 1.090 Step Time 33508000 67016.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40497e+03 2.40443e+04 1.79464e+04 1.88602e+02 3.45284e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61798e+04 -2.17538e+03 -2.59028e+05 6.41721e+02 -1.44345e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49261e+04 -8.94190e+04 1.18622e+06 2.93996e+02 1.11408e+02 Constr. rmsd 2.96678e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33508999 vol min/aver 0.335! load imb.: force 12.7% pme mesh/force 1.085 Step Time 33509000 67018.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55050e+03 2.44338e+04 1.79621e+04 2.04496e+02 3.38343e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60826e+04 -1.42167e+03 -2.59824e+05 6.13190e+02 -1.44016e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56212e+04 -8.83944e+04 1.18627e+06 2.97717e+02 -3.62665e+01 Constr. rmsd 2.97531e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33509999 vol min/aver 0.330! load imb.: force 12.9% pme mesh/force 1.081 Step Time 33510000 67020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56552e+03 2.43116e+04 1.80113e+04 2.03772e+02 3.44342e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59488e+04 -1.86924e+03 -2.59351e+05 5.89240e+02 -1.44147e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51462e+04 -8.90008e+04 1.18625e+06 2.95174e+02 -2.73166e+02 Constr. rmsd 2.97623e-06 DD step 33510999 vol min/aver 0.355 load imb.: force 8.8% pme mesh/force 1.112 Step Time 33511000 67022.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67933e+03 2.43828e+04 1.78747e+04 1.35129e+02 3.36187e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59499e+04 -1.90682e+03 -2.59450e+05 6.38801e+02 -1.44334e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55798e+04 -8.87540e+04 1.18619e+06 2.97495e+02 -3.26204e+02 Constr. rmsd 3.07809e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33511999 vol min/aver 0.311! load imb.: force 11.1% pme mesh/force 1.084 Step Time 33512000 67024.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59463e+03 2.43302e+04 1.77936e+04 1.91361e+02 3.47696e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60478e+04 -3.04794e+03 -2.58097e+05 6.10686e+02 -1.44100e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57228e+04 -8.83768e+04 1.18628e+06 2.98260e+02 -5.59267e+02 Constr. rmsd 2.98928e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33512999 vol min/aver 0.321! load imb.: force 10.3% pme mesh/force 1.073 Step Time 33513000 67026.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37925e+03 2.42911e+04 1.78995e+04 1.67710e+02 3.48748e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61418e+04 -1.98500e+03 -2.58925e+05 6.19246e+02 -1.43924e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58971e+04 -8.80269e+04 1.18638e+06 2.99194e+02 4.63311e+02 Constr. rmsd 2.95116e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33513999 vol min/aver 0.320! load imb.: force 11.0% pme mesh/force 1.114 Step Time 33514000 67028.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50506e+03 2.45352e+04 1.79312e+04 1.86897e+02 3.30128e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58576e+04 -2.94260e+03 -2.57364e+05 5.75010e+02 -1.43415e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53621e+04 -8.80526e+04 1.18646e+06 2.96330e+02 -6.36191e+02 Constr. rmsd 3.05694e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33514999 vol min/aver 0.342! load imb.: force 9.3% pme mesh/force 1.070 Step Time 33515000 67030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44894e+03 2.43674e+04 1.79465e+04 1.71768e+02 3.46118e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62086e+04 -1.93510e+03 -2.59231e+05 5.95004e+02 -1.43967e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56310e+04 -8.83358e+04 1.18645e+06 2.97769e+02 4.94144e+01 Constr. rmsd 3.11164e-06 DD step 33515999 vol min/aver 0.336 load imb.: force 9.6% pme mesh/force 1.106 Step Time 33516000 67032.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48488e+03 2.43336e+04 1.79337e+04 1.84337e+02 3.36330e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60455e+04 -2.56248e+03 -2.58652e+05 6.41428e+02 -1.44228e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56703e+04 -8.85574e+04 1.18632e+06 2.97979e+02 -2.50224e+02 Constr. rmsd 3.03925e-06 DD step 33516999 vol min/aver 0.327 load imb.: force 11.7% pme mesh/force 1.102 Step Time 33517000 67034.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47742e+03 2.44732e+04 1.79224e+04 1.68939e+02 3.41626e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60067e+04 -1.83422e+03 -2.59346e+05 6.92383e+02 -1.44023e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50601e+04 -8.89630e+04 1.18658e+06 2.94713e+02 4.59218e+02 Constr. rmsd 2.95019e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33517999 vol min/aver 0.333! load imb.: force 9.0% pme mesh/force 1.095 Step Time 33518000 67036.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42279e+03 2.39023e+04 1.78196e+04 1.79569e+02 3.46312e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62406e+04 -2.39315e+03 -2.59044e+05 6.72219e+02 -1.44737e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52628e+04 -8.94743e+04 1.18654e+06 2.95798e+02 5.01230e+01 Constr. rmsd 3.03638e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33518999 vol min/aver 0.350! load imb.: force 9.3% pme mesh/force 1.112 Step Time 33519000 67038.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51838e+03 2.39416e+04 1.78100e+04 1.73285e+02 3.48997e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62519e+04 -2.23863e+03 -2.59100e+05 6.19453e+02 -1.44534e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46349e+04 -8.98995e+04 1.18651e+06 2.92438e+02 1.55101e+02 Constr. rmsd 3.09797e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33519999 vol min/aver 0.340! load imb.: force 8.8% pme mesh/force 1.113 Step Time 33520000 67040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46093e+03 2.42473e+04 1.78501e+04 1.87834e+02 3.44487e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61621e+04 -1.91245e+03 -2.60121e+05 6.49677e+02 -1.45031e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54649e+04 -8.95657e+04 1.18660e+06 2.96880e+02 1.94541e+02 Constr. rmsd 3.03090e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33520999 vol min/aver 0.332! load imb.: force 10.5% pme mesh/force 1.104 Step Time 33521000 67042.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46808e+03 2.45385e+04 1.80117e+04 2.19918e+02 3.34497e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61932e+04 -2.18022e+03 -2.59239e+05 6.30562e+02 -1.44012e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57448e+04 -8.82672e+04 1.18659e+06 2.98378e+02 -9.40236e+01 Constr. rmsd 2.99968e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33521999 vol min/aver 0.351! load imb.: force 10.2% pme mesh/force 1.035 Step Time 33522000 67044.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43994e+03 2.47229e+04 1.79275e+04 1.79102e+02 3.45792e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62464e+04 -2.58305e+03 -2.58687e+05 6.57668e+02 -1.43639e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50687e+04 -8.85701e+04 1.18668e+06 2.94759e+02 1.72780e+02 Constr. rmsd 2.96956e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33522999 vol min/aver 0.358! load imb.: force 9.4% pme mesh/force 1.081 Step Time 33523000 67046.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45256e+03 2.39027e+04 1.79211e+04 1.64467e+02 3.47195e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62395e+04 -2.32621e+03 -2.59525e+05 5.93756e+02 -1.45105e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53429e+04 -8.97625e+04 1.18673e+06 2.96227e+02 5.02696e+02 Constr. rmsd 2.88885e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33523999 vol min/aver 0.360! load imb.: force 9.9% pme mesh/force 1.095 Step Time 33524000 67048.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37217e+03 2.44715e+04 1.77721e+04 1.76853e+02 3.44805e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60149e+04 -2.82782e+03 -2.58269e+05 6.12938e+02 -1.44228e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50497e+04 -8.91782e+04 1.18678e+06 2.94657e+02 7.69634e+01 Constr. rmsd 2.89603e-06 DD step 33524999 vol min/aver 0.365 load imb.: force 10.6% pme mesh/force 1.116 Step Time 33525000 67050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45108e+03 2.45833e+04 1.80532e+04 2.03072e+02 3.39041e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60016e+04 -2.60387e+03 -2.58168e+05 6.24632e+02 -1.43464e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52769e+04 -8.81875e+04 1.18690e+06 2.95874e+02 -1.32990e+02 Constr. rmsd 3.02449e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33525999 vol min/aver 0.363! load imb.: force 10.7% pme mesh/force 1.050 Step Time 33526000 67052.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42485e+03 2.42153e+04 1.81422e+04 2.08540e+02 3.49404e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60739e+04 -2.72114e+03 -2.58607e+05 6.32424e+02 -1.44137e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57414e+04 -8.83951e+04 1.18703e+06 2.98360e+02 2.60760e+02 Constr. rmsd 2.98878e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33526999 vol min/aver 0.371! load imb.: force 14.8% pme mesh/force 1.039 Step Time 33527000 67054.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54831e+03 2.44569e+04 1.80180e+04 1.85939e+02 3.44585e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61574e+04 -1.88156e+03 -2.59072e+05 6.48803e+02 -1.43493e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52534e+04 -8.82391e+04 1.18714e+06 2.95748e+02 1.09027e+02 Constr. rmsd 3.09183e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33527999 vol min/aver 0.385! load imb.: force 12.9% pme mesh/force 1.072 Step Time 33528000 67056.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43075e+03 2.46320e+04 1.80151e+04 2.02056e+02 3.41805e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60377e+04 -2.81065e+03 -2.58875e+05 6.27279e+02 -1.44323e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60319e+04 -8.82911e+04 1.18713e+06 2.99915e+02 -2.19228e+01 Constr. rmsd 3.08866e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33528999 vol min/aver 0.362! load imb.: force 10.0% pme mesh/force 1.065 Step Time 33529000 67058.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55212e+03 2.43199e+04 1.81303e+04 1.76930e+02 3.41838e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59757e+04 -3.15247e+03 -2.57320e+05 6.53271e+02 -1.43246e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57125e+04 -8.75335e+04 1.18706e+06 2.98205e+02 -3.43144e+02 Constr. rmsd 2.93485e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33529999 vol min/aver 0.379! load imb.: force 10.3% pme mesh/force 1.100 Step Time 33530000 67060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42045e+03 2.43893e+04 1.81702e+04 1.98198e+02 3.40507e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60310e+04 -2.35003e+03 -2.58289e+05 6.48371e+02 -1.43377e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57698e+04 -8.76068e+04 1.18699e+06 2.98512e+02 -4.01390e+01 Constr. rmsd 3.15532e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33530999 vol min/aver 0.351! load imb.: force 11.7% pme mesh/force 1.085 Step Time 33531000 67062.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46557e+03 2.43098e+04 1.79939e+04 1.63867e+02 3.47614e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61473e+04 -1.61252e+03 -2.59705e+05 6.19985e+02 -1.44141e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50117e+04 -8.91297e+04 1.18716e+06 2.94454e+02 3.72998e+02 Constr. rmsd 3.08620e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33531999 vol min/aver 0.350! load imb.: force 9.5% pme mesh/force 1.071 Step Time 33532000 67064.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52326e+03 2.43955e+04 1.79085e+04 1.72896e+02 3.46333e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61725e+04 -1.88494e+03 -2.59693e+05 5.91547e+02 -1.44351e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51436e+04 -8.92071e+04 1.18700e+06 2.95160e+02 1.48293e+02 Constr. rmsd 2.92948e-06 DD step 33532999 vol min/aver 0.330 load imb.: force 10.4% pme mesh/force 1.105 Step Time 33533000 67066.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59124e+03 2.45199e+04 1.79970e+04 2.11925e+02 3.33433e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61492e+04 -1.70528e+03 -2.59113e+05 6.54939e+02 -1.43359e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57186e+04 -8.76407e+04 1.18706e+06 2.98238e+02 -3.30221e+02 Constr. rmsd 3.05490e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33533999 vol min/aver 0.339! load imb.: force 10.4% pme mesh/force 1.056 Step Time 33534000 67068.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60003e+03 2.41925e+04 1.78288e+04 1.62451e+02 3.44814e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64008e+04 -1.66374e+03 -2.59939e+05 6.43530e+02 -1.44327e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54628e+04 -8.88640e+04 1.18708e+06 2.96869e+02 -1.04511e+02 Constr. rmsd 2.92089e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33534999 vol min/aver 0.361! load imb.: force 10.9% pme mesh/force 1.061 Step Time 33535000 67070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48437e+03 2.41529e+04 1.79099e+04 1.81953e+02 3.33799e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64300e+04 -2.44729e+03 -2.59101e+05 6.34637e+02 -1.44417e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51837e+04 -8.92333e+04 1.18706e+06 2.95375e+02 -4.66501e+02 Constr. rmsd 3.05447e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33535999 vol min/aver 0.362! load imb.: force 11.0% pme mesh/force 1.037 Step Time 33536000 67072.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35425e+03 2.40886e+04 1.77805e+04 1.59484e+02 3.50096e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64669e+04 -1.92876e+03 -2.60183e+05 6.37924e+02 -1.45123e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51854e+04 -8.99379e+04 1.18716e+06 2.95384e+02 2.44343e+02 Constr. rmsd 2.95283e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33536999 vol min/aver 0.384! load imb.: force 9.6% pme mesh/force 1.084 Step Time 33537000 67074.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52392e+03 2.47341e+04 1.78001e+04 1.55530e+02 3.33539e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64167e+04 -1.67052e+03 -2.60058e+05 6.40450e+02 -1.44123e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54681e+04 -8.86544e+04 1.18733e+06 2.96897e+02 1.60508e+02 Constr. rmsd 2.98369e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33537999 vol min/aver 0.358! load imb.: force 11.7% pme mesh/force 1.071 Step Time 33538000 67076.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34391e+03 2.44969e+04 1.79356e+04 1.53025e+02 3.36531e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63526e+04 -2.10031e+03 -2.59284e+05 6.23495e+02 -1.44113e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49420e+04 -8.91710e+04 1.18740e+06 2.94081e+02 -1.38653e+02 Constr. rmsd 3.01713e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33538999 vol min/aver 0.362! load imb.: force 10.4% pme mesh/force 1.101 Step Time 33539000 67078.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44499e+03 2.43476e+04 1.78418e+04 1.66191e+02 3.41878e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64738e+04 -1.93667e+03 -2.59763e+05 6.20741e+02 -1.44386e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55364e+04 -8.88497e+04 1.18734e+06 2.97263e+02 -2.43674e+02 Constr. rmsd 2.96512e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33539999 vol min/aver 0.333! load imb.: force 13.3% pme mesh/force 1.095 Step Time 33540000 67080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45586e+03 2.41876e+04 1.80566e+04 1.95986e+02 3.50242e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63081e+04 -1.74029e+03 -2.59670e+05 6.26398e+02 -1.44077e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54772e+04 -8.86002e+04 1.18730e+06 2.96946e+02 1.70667e+01 Constr. rmsd 2.93692e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33540999 vol min/aver 0.336! load imb.: force 8.5% pme mesh/force 1.102 Step Time 33541000 67082.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48561e+03 2.39114e+04 1.79111e+04 1.75872e+02 3.57483e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64900e+04 -1.93993e+03 -2.59592e+05 6.23106e+02 -1.44360e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56882e+04 -8.86714e+04 1.18753e+06 2.98075e+02 5.59168e+02 Constr. rmsd 3.06203e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33541999 vol min/aver 0.314! load imb.: force 11.1% pme mesh/force 1.103 Step Time 33542000 67084.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37635e+03 2.43922e+04 1.77574e+04 2.12834e+02 3.40091e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61262e+04 -1.93027e+03 -2.59192e+05 6.34220e+02 -1.44222e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49995e+04 -8.92223e+04 1.18741e+06 2.94389e+02 -1.98329e+02 Constr. rmsd 3.02892e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33542999 vol min/aver 0.305! load imb.: force 10.2% pme mesh/force 1.137 Step Time 33543000 67086.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44268e+03 2.41843e+04 1.79934e+04 1.48389e+02 3.56701e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61979e+04 -2.26854e+03 -2.58763e+05 6.61932e+02 -1.43836e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49568e+04 -8.88787e+04 1.18735e+06 2.94161e+02 5.95472e+01 Constr. rmsd 3.00547e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33543999 vol min/aver 0.338! load imb.: force 14.2% pme mesh/force 1.050 Step Time 33544000 67088.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62514e+03 2.39057e+04 1.79564e+04 1.81380e+02 3.48247e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60287e+04 -1.80662e+03 -2.58929e+05 6.55190e+02 -1.43901e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52286e+04 -8.86719e+04 1.18735e+06 2.95615e+02 2.75704e+02 Constr. rmsd 3.01951e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33544999 vol min/aver 0.318! load imb.: force 12.8% pme mesh/force 1.100 Step Time 33545000 67090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63175e+03 2.44217e+04 1.77503e+04 1.91297e+02 3.29670e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59411e+04 -2.06911e+03 -2.58995e+05 6.53854e+02 -1.44178e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54346e+04 -8.87433e+04 1.18744e+06 2.96718e+02 -2.34575e+02 Constr. rmsd 2.98916e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33545999 vol min/aver 0.338! load imb.: force 11.5% pme mesh/force 1.090 Step Time 33546000 67092.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52587e+03 2.42296e+04 1.80400e+04 1.47924e+02 3.46227e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61837e+04 -2.85708e+03 -2.57962e+05 6.14964e+02 -1.43615e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60479e+04 -8.75672e+04 1.18757e+06 3.00001e+02 -1.25236e+02 Constr. rmsd 3.09331e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33546999 vol min/aver 0.362! load imb.: force 9.6% pme mesh/force 1.074 Step Time 33547000 67094.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69009e+03 2.43460e+04 1.79178e+04 2.03151e+02 3.40598e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60069e+04 -2.10068e+03 -2.59471e+05 6.51178e+02 -1.44351e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56853e+04 -8.86657e+04 1.18780e+06 2.98060e+02 -4.88533e+01 Constr. rmsd 3.08614e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33547999 vol min/aver 0.342! load imb.: force 8.7% pme mesh/force 1.086 Step Time 33548000 67096.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52561e+03 2.40728e+04 1.79940e+04 1.95733e+02 3.42608e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58969e+04 -1.86853e+03 -2.59060e+05 6.26313e+02 -1.44191e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58416e+04 -8.83495e+04 1.18765e+06 2.98896e+02 5.76668e+02 Constr. rmsd 3.06863e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33548999 vol min/aver 0.349! load imb.: force 10.3% pme mesh/force 1.072 Step Time 33549000 67098.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48563e+03 2.40050e+04 1.80483e+04 1.65513e+02 3.33980e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61465e+04 -2.70124e+03 -2.59015e+05 6.46397e+02 -1.44879e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55176e+04 -8.93612e+04 1.18767e+06 2.97162e+02 -4.12973e+02 Constr. rmsd 2.96808e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33549999 vol min/aver 0.322! load imb.: force 11.6% pme mesh/force 1.080 Step Time 33550000 67100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56872e+03 2.44614e+04 1.78244e+04 1.81173e+02 3.49006e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62520e+04 -2.12538e+03 -2.59202e+05 6.38290e+02 -1.43912e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53434e+04 -8.85684e+04 1.18763e+06 2.96230e+02 -2.78847e+02 Constr. rmsd 3.10936e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33550999 vol min/aver 0.358! load imb.: force 18.4% pme mesh/force 1.021 Step Time 33551000 67102.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49873e+03 2.43758e+04 1.77047e+04 1.95134e+02 3.40376e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65176e+04 -2.09188e+03 -2.59348e+05 6.24440e+02 -1.44119e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57377e+04 -8.83817e+04 1.18761e+06 2.98340e+02 4.63896e+01 Constr. rmsd 2.97373e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33551999 vol min/aver 0.352! load imb.: force 10.7% pme mesh/force 1.045 Step Time 33552000 67104.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49904e+03 2.42483e+04 1.79211e+04 1.77906e+02 3.43938e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65516e+04 -2.20631e+03 -2.58881e+05 6.18731e+02 -1.43632e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55105e+04 -8.81211e+04 1.18773e+06 2.97124e+02 7.26461e+01 Constr. rmsd 2.95510e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33552999 vol min/aver 0.371! load imb.: force 12.1% pme mesh/force 1.074 Step Time 33553000 67106.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50068e+03 2.44543e+04 1.79548e+04 1.62851e+02 3.47599e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61210e+04 -1.77881e+03 -2.60151e+05 6.64874e+02 -1.44595e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53757e+04 -8.92198e+04 1.18804e+06 2.96402e+02 -6.63610e+01 Constr. rmsd 2.97351e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33553999 vol min/aver 0.364! load imb.: force 12.0% pme mesh/force 1.067 Step Time 33554000 67108.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51758e+03 2.47338e+04 1.80012e+04 2.22251e+02 3.41825e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60342e+04 -2.87364e+03 -2.58768e+05 6.09821e+02 -1.44105e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53099e+04 -8.87951e+04 1.18793e+06 2.96050e+02 2.45124e+02 Constr. rmsd 3.01256e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33554999 vol min/aver 0.360! load imb.: force 10.0% pme mesh/force 1.076 Step Time 33555000 67110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38634e+03 2.45014e+04 1.80135e+04 1.31480e+02 3.37725e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62141e+04 -2.50920e+03 -2.58820e+05 6.18634e+02 -1.44086e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53308e+04 -8.87556e+04 1.18778e+06 2.96162e+02 -1.27291e+02 Constr. rmsd 3.00155e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33555999 vol min/aver 0.350! load imb.: force 10.0% pme mesh/force 1.079 Step Time 33556000 67112.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50748e+03 2.42047e+04 1.78304e+04 1.40019e+02 3.41752e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61948e+04 -2.90982e+03 -2.58794e+05 6.14597e+02 -1.44794e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56720e+04 -8.91219e+04 1.18783e+06 2.97989e+02 -5.56273e+02 Constr. rmsd 2.87656e-06 DD step 33556999 vol min/aver 0.337 load imb.: force 11.5% pme mesh/force 1.098 Step Time 33557000 67114.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33644e+03 2.41540e+04 1.78480e+04 2.17232e+02 3.46426e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60161e+04 -1.73781e+03 -2.59285e+05 6.11369e+02 -1.44375e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46231e+04 -8.97521e+04 1.18784e+06 2.92374e+02 2.46605e+02 Constr. rmsd 2.99161e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33557999 vol min/aver 0.367! load imb.: force 12.1% pme mesh/force 1.094 Step Time 33558000 67116.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49051e+03 2.43988e+04 1.79191e+04 1.95736e+02 3.51354e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63225e+04 -2.32015e+03 -2.59082e+05 6.47725e+02 -1.43914e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54899e+04 -8.84239e+04 1.18817e+06 2.97014e+02 -1.63256e+02 Constr. rmsd 3.07222e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33558999 vol min/aver 0.327! load imb.: force 10.5% pme mesh/force 1.072 Step Time 33559000 67118.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40000e+03 2.40720e+04 1.78697e+04 1.43525e+02 3.43422e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60551e+04 -2.52251e+03 -2.58860e+05 6.28695e+02 -1.44779e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50033e+04 -8.97759e+04 1.18826e+06 2.94409e+02 1.94761e+02 Constr. rmsd 2.89775e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33559999 vol min/aver 0.359! load imb.: force 10.3% pme mesh/force 1.082 Step Time 33560000 67120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44226e+03 2.42766e+04 1.78198e+04 1.95045e+02 3.37146e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59926e+04 -1.85368e+03 -2.59860e+05 6.07517e+02 -1.45008e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59693e+04 -8.90388e+04 1.18828e+06 2.99580e+02 3.18008e+02 Constr. rmsd 3.14037e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33560999 vol min/aver 0.345! load imb.: force 11.3% pme mesh/force 1.118 Step Time 33561000 67122.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48975e+03 2.43965e+04 1.79094e+04 1.90703e+02 3.47056e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63439e+04 -2.54224e+03 -2.59267e+05 6.14406e+02 -1.44394e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54565e+04 -8.89380e+04 1.18832e+06 2.96835e+02 2.76587e+01 Constr. rmsd 2.94469e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33561999 vol min/aver 0.350! load imb.: force 11.1% pme mesh/force 1.072 Step Time 33562000 67124.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53916e+03 2.48855e+04 1.77733e+04 1.52036e+02 3.40992e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63257e+04 -2.19442e+03 -2.59268e+05 6.37494e+02 -1.43739e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57966e+04 -8.79427e+04 1.18840e+06 2.98656e+02 7.11321e+02 Constr. rmsd 3.07288e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33562999 vol min/aver 0.367! load imb.: force 10.8% pme mesh/force 1.082 Step Time 33563000 67126.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66250e+03 2.42529e+04 1.78398e+04 2.13510e+02 3.31453e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62106e+04 -1.84515e+03 -2.59993e+05 5.73403e+02 -1.44770e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54013e+04 -8.93692e+04 1.18845e+06 2.96540e+02 -1.12385e+02 Constr. rmsd 2.93625e-06 DD step 33563999 vol min/aver 0.379 load imb.: force 14.2% pme mesh/force 1.070 Step Time 33564000 67128.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45945e+03 2.42605e+04 1.78347e+04 1.61615e+02 3.50464e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64438e+04 -1.74190e+03 -2.60114e+05 6.74455e+02 -1.44517e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48784e+04 -8.96382e+04 1.18852e+06 2.93741e+02 4.88375e+02 Constr. rmsd 3.01251e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33564999 vol min/aver 0.360! load imb.: force 12.0% pme mesh/force 1.050 Step Time 33565000 67130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43330e+03 2.43409e+04 1.77592e+04 1.86448e+02 3.38748e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61944e+04 -1.93443e+03 -2.59948e+05 6.45493e+02 -1.44936e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53671e+04 -8.95684e+04 1.18851e+06 2.96356e+02 6.28488e+02 Constr. rmsd 2.94822e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33565999 vol min/aver 0.346! load imb.: force 9.5% pme mesh/force 1.111 Step Time 33566000 67132.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48682e+03 2.42747e+04 1.78490e+04 2.04246e+02 3.41148e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63596e+04 -2.64854e+03 -2.59626e+05 6.43287e+02 -1.45045e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58836e+04 -8.91616e+04 1.18837e+06 2.99121e+02 -1.25376e+01 Constr. rmsd 2.96418e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33566999 vol min/aver 0.374! load imb.: force 10.3% pme mesh/force 1.063 Step Time 33567000 67134.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36963e+03 2.46097e+04 1.77884e+04 1.83380e+02 3.41001e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62793e+04 -1.85734e+03 -2.59955e+05 5.91399e+02 -1.44581e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44200e+04 -9.01608e+04 1.18845e+06 2.91287e+02 2.77986e+02 Constr. rmsd 2.97992e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33567999 vol min/aver 0.377! load imb.: force 6.8% pme mesh/force 1.097 Step Time 33568000 67136.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53924e+03 2.42030e+04 1.76940e+04 1.80605e+02 3.54810e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63545e+04 -2.10781e+03 -2.59842e+05 6.39809e+02 -1.44791e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49807e+04 -8.98102e+04 1.18837e+06 2.94288e+02 -2.30338e+02 Constr. rmsd 2.93819e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33568999 vol min/aver 0.380! load imb.: force 10.3% pme mesh/force 1.086 Step Time 33569000 67138.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42612e+03 2.44210e+04 1.77807e+04 1.86320e+02 3.40243e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62928e+04 -1.75227e+03 -2.59937e+05 5.94545e+02 -1.44586e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47618e+04 -8.98241e+04 1.18843e+06 2.93117e+02 4.64435e+02 Constr. rmsd 2.93564e-06 DD step 33569999 vol min/aver 0.344 load imb.: force 11.5% pme mesh/force 1.080 Step Time 33570000 67140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24143e+03 2.45591e+04 1.79454e+04 1.79777e+02 3.44650e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65468e+04 -2.50615e+03 -2.58697e+05 6.15895e+02 -1.43668e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52502e+04 -8.84178e+04 1.18833e+06 2.95731e+02 2.26641e+01 Constr. rmsd 2.99175e-06 DD step 33570999 vol min/aver 0.350 load imb.: force 8.7% pme mesh/force 1.103 Step Time 33571000 67142.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44859e+03 2.43418e+04 1.78249e+04 1.81125e+02 3.41859e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64717e+04 -2.33930e+03 -2.58527e+05 6.09475e+02 -1.43570e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56995e+04 -8.78704e+04 1.18839e+06 2.98136e+02 -7.49406e+01 Constr. rmsd 2.99637e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33571999 vol min/aver 0.369! load imb.: force 8.2% pme mesh/force 1.098 Step Time 33572000 67144.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48788e+03 2.45159e+04 1.78968e+04 2.12234e+02 3.38250e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63715e+04 -2.23209e+03 -2.58906e+05 6.36189e+02 -1.43635e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55032e+04 -8.81317e+04 1.18848e+06 2.97085e+02 -2.93305e+01 Constr. rmsd 2.93885e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33572999 vol min/aver 0.376! load imb.: force 11.3% pme mesh/force 1.087 Step Time 33573000 67146.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36999e+03 2.46108e+04 1.80142e+04 1.98227e+02 3.39430e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59476e+04 -1.91519e+03 -2.59299e+05 6.59708e+02 -1.44020e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57239e+04 -8.82958e+04 1.18854e+06 2.98266e+02 1.19564e+02 Constr. rmsd 3.01981e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33573999 vol min/aver 0.338! load imb.: force 9.4% pme mesh/force 1.074 Step Time 33574000 67148.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42730e+03 2.43950e+04 1.77977e+04 2.01894e+02 3.37147e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63022e+04 -2.25535e+03 -2.58906e+05 5.90160e+02 -1.44076e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59049e+04 -8.81709e+04 1.18860e+06 2.99235e+02 -2.39905e+02 Constr. rmsd 3.12902e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33574999 vol min/aver 0.348! load imb.: force 12.6% pme mesh/force 1.087 Step Time 33575000 67150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67376e+03 2.46263e+04 1.77484e+04 1.77293e+02 3.45637e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62470e+04 -1.81137e+03 -2.59313e+05 6.11173e+02 -1.43584e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59096e+04 -8.76740e+04 1.18852e+06 2.99260e+02 2.09450e+02 Constr. rmsd 2.97894e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33575999 vol min/aver 0.357! load imb.: force 10.2% pme mesh/force 1.068 Step Time 33576000 67152.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38542e+03 2.46410e+04 1.78395e+04 2.05788e+02 3.42647e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63709e+04 -2.76760e+03 -2.58517e+05 6.18149e+02 -1.43797e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60633e+04 -8.77340e+04 1.18856e+06 3.00083e+02 -2.38403e+02 Constr. rmsd 3.05797e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33576999 vol min/aver 0.356! load imb.: force 10.0% pme mesh/force 1.056 Step Time 33577000 67154.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33817e+03 2.44650e+04 1.77113e+04 2.26476e+02 3.33049e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62094e+04 -2.24646e+03 -2.58827e+05 6.15663e+02 -1.44177e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56311e+04 -8.85458e+04 1.18858e+06 2.97770e+02 1.17236e+02 Constr. rmsd 2.94547e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33577999 vol min/aver 0.373! load imb.: force 10.9% pme mesh/force 1.076 Step Time 33578000 67156.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69761e+03 2.42852e+04 1.78575e+04 1.92599e+02 3.51665e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62731e+04 -2.15545e+03 -2.59010e+05 6.05698e+02 -1.43737e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64761e+04 -8.72612e+04 1.18852e+06 3.02293e+02 -1.33798e+02 Constr. rmsd 3.04798e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33578999 vol min/aver 0.374! load imb.: force 10.4% pme mesh/force 1.094 Step Time 33579000 67158.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37071e+03 2.44299e+04 1.79643e+04 2.04557e+02 3.44456e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62192e+04 -1.91785e+03 -2.58993e+05 6.50786e+02 -1.43627e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63103e+04 -8.73168e+04 1.18869e+06 3.01405e+02 1.58287e+02 Constr. rmsd 2.96570e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33579999 vol min/aver 0.363! load imb.: force 12.9% pme mesh/force 1.095 Step Time 33580000 67160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47903e+03 2.47367e+04 1.80153e+04 1.66467e+02 3.38378e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64064e+04 -2.22309e+03 -2.58332e+05 6.28603e+02 -1.42739e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61766e+04 -8.65622e+04 1.18870e+06 3.00690e+02 -1.34721e+02 Constr. rmsd 3.11333e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33580999 vol min/aver 0.361! load imb.: force 8.4% pme mesh/force 1.100 Step Time 33581000 67162.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58146e+03 2.41242e+04 1.80446e+04 1.95503e+02 3.43008e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62222e+04 -1.98169e+03 -2.59156e+05 6.06717e+02 -1.43932e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53539e+04 -8.85786e+04 1.18874e+06 2.96286e+02 -2.57627e+02 Constr. rmsd 2.91342e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33581999 vol min/aver 0.327! load imb.: force 10.8% pme mesh/force 1.085 Step Time 33582000 67164.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38754e+03 2.43320e+04 1.80130e+04 1.79454e+02 3.46833e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61706e+04 -1.59097e+03 -2.59919e+05 6.46883e+02 -1.44312e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57128e+04 -8.85991e+04 1.18886e+06 2.98207e+02 -1.56421e+02 Constr. rmsd 3.02227e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33582999 vol min/aver 0.346! load imb.: force 11.3% pme mesh/force 1.116 Step Time 33583000 67166.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60019e+03 2.50656e+04 1.80962e+04 1.63812e+02 3.38661e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60821e+04 -2.19782e+03 -2.58466e+05 6.13193e+02 -1.42656e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57653e+04 -8.68905e+04 1.18885e+06 2.98488e+02 -2.72891e+02 Constr. rmsd 3.02700e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33583999 vol min/aver 0.303! load imb.: force 9.4% pme mesh/force 1.087 Step Time 33584000 67168.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55831e+03 2.47257e+04 1.78727e+04 1.32948e+02 3.43957e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63355e+04 -1.99356e+03 -2.58218e+05 6.46860e+02 -1.42500e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57895e+04 -8.67100e+04 1.18897e+06 2.98618e+02 -2.98879e+02 Constr. rmsd 3.19182e-06 DD step 33584999 vol min/aver 0.333 load imb.: force 10.4% pme mesh/force 1.107 Step Time 33585000 67170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58528e+03 2.41206e+04 1.78502e+04 2.18658e+02 3.43412e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62587e+04 -2.05918e+03 -2.59453e+05 6.57001e+02 -1.44388e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55195e+04 -8.88682e+04 1.18902e+06 2.97172e+02 1.60881e+02 Constr. rmsd 3.01520e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33585999 vol min/aver 0.374! load imb.: force 12.1% pme mesh/force 1.058 Step Time 33586000 67172.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56823e+03 2.38388e+04 1.78968e+04 1.96668e+02 3.29972e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61526e+04 -2.76856e+03 -2.59000e+05 6.11400e+02 -1.45205e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53607e+04 -8.98439e+04 1.18903e+06 2.96322e+02 -4.00098e+02 Constr. rmsd 3.03153e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33586999 vol min/aver 0.371! load imb.: force 9.2% pme mesh/force 1.067 Step Time 33587000 67174.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36236e+03 2.44286e+04 1.78186e+04 1.61738e+02 3.39644e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61338e+04 -2.50485e+03 -2.58743e+05 6.16204e+02 -1.44330e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53449e+04 -8.89851e+04 1.18914e+06 2.96238e+02 -1.37686e+02 Constr. rmsd 3.09099e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33587999 vol min/aver 0.380! load imb.: force 9.9% pme mesh/force 1.069 Step Time 33588000 67176.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48102e+03 2.44008e+04 1.79385e+04 2.03140e+02 3.46844e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62447e+04 -2.75178e+03 -2.58371e+05 6.34441e+02 -1.43752e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55978e+04 -8.81542e+04 1.18911e+06 2.97591e+02 6.98654e+01 Constr. rmsd 3.18470e-06 DD step 33588999 vol min/aver 0.372 load imb.: force 9.1% pme mesh/force 1.100 Step Time 33589000 67178.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53753e+03 2.45133e+04 1.80332e+04 1.63794e+02 3.48849e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59832e+04 -1.63516e+03 -2.59045e+05 6.28183e+02 -1.43332e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60232e+04 -8.73089e+04 1.18915e+06 2.99869e+02 -6.88129e+00 Constr. rmsd 2.86570e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33589999 vol min/aver 0.355! load imb.: force 10.9% pme mesh/force 1.090 Step Time 33590000 67180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32311e+03 2.46101e+04 1.78665e+04 1.87259e+02 3.54098e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61560e+04 -2.60658e+03 -2.58556e+05 6.07591e+02 -1.43871e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48048e+04 -8.90660e+04 1.18912e+06 2.93347e+02 -4.46080e+01 Constr. rmsd 3.02084e-06 DD step 33590999 vol min/aver 0.344 load imb.: force 12.2% pme mesh/force 1.103 Step Time 33591000 67182.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44305e+03 2.43725e+04 1.79067e+04 1.86077e+02 3.49284e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63880e+04 -2.07906e+03 -2.59156e+05 6.47359e+02 -1.43798e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58154e+04 -8.79828e+04 1.18914e+06 2.98756e+02 -1.37075e+02 Constr. rmsd 2.97760e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33591999 vol min/aver 0.347! load imb.: force 12.9% pme mesh/force 1.045 Step Time 33592000 67184.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39651e+03 2.43640e+04 1.79153e+04 1.67281e+02 3.50590e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63678e+04 -1.42300e+03 -2.59844e+05 6.22070e+02 -1.43929e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50991e+04 -8.88295e+04 1.18933e+06 2.94922e+02 6.93807e+02 Constr. rmsd 3.04091e-06 DD step 33592999 vol min/aver 0.344 load imb.: force 11.8% pme mesh/force 1.081 Step Time 33593000 67186.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69359e+03 2.42317e+04 1.77075e+04 1.74963e+02 3.30371e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63417e+04 -1.74726e+03 -2.60024e+05 6.50643e+02 -1.44668e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50627e+04 -8.96048e+04 1.18934e+06 2.94727e+02 -3.07019e+02 Constr. rmsd 3.07064e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33593999 vol min/aver 0.348! load imb.: force 11.3% pme mesh/force 1.096 Step Time 33594000 67188.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51009e+03 2.40767e+04 1.78898e+04 1.55152e+02 3.39798e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61474e+04 -1.72359e+03 -2.59817e+05 6.62747e+02 -1.44701e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46000e+04 -9.01011e+04 1.18938e+06 2.92251e+02 3.08559e+02 Constr. rmsd 3.00770e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33594999 vol min/aver 0.355! load imb.: force 12.5% pme mesh/force 1.073 Step Time 33595000 67190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48407e+03 2.45558e+04 1.79824e+04 1.86446e+02 3.37698e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62026e+04 -2.15719e+03 -2.59672e+05 6.08535e+02 -1.44432e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53060e+04 -8.91261e+04 1.18949e+06 2.96030e+02 4.22737e+01 Constr. rmsd 3.07331e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33595999 vol min/aver 0.373! load imb.: force 9.1% pme mesh/force 1.095 Step Time 33596000 67192.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57117e+03 2.43942e+04 1.78160e+04 1.53572e+02 3.52506e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65299e+04 -2.75306e+03 -2.58566e+05 6.05065e+02 -1.43724e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55998e+04 -8.81241e+04 1.18948e+06 2.97602e+02 4.41149e+01 Constr. rmsd 3.11137e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33596999 vol min/aver 0.356! load imb.: force 15.8% pme mesh/force 1.059 Step Time 33597000 67194.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36385e+03 2.45248e+04 1.78025e+04 1.73219e+02 3.44690e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61627e+04 -1.69961e+03 -2.60459e+05 6.14231e+02 -1.45070e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51441e+04 -8.99263e+04 1.18956e+06 2.95163e+02 1.56061e+02 Constr. rmsd 2.97588e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33597999 vol min/aver 0.368! load imb.: force 9.7% pme mesh/force 1.078 Step Time 33598000 67196.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43183e+03 2.44898e+04 1.77935e+04 1.66155e+02 3.38564e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61561e+04 -1.92498e+03 -2.59698e+05 6.41882e+02 -1.44558e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49635e+04 -8.95945e+04 1.18952e+06 2.94196e+02 -4.23312e+02 Constr. rmsd 3.01826e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33598999 vol min/aver 0.382! load imb.: force 8.4% pme mesh/force 1.088 Step Time 33599000 67198.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58913e+03 2.44610e+04 1.78574e+04 1.57443e+02 3.46784e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62554e+04 -2.92823e+03 -2.58141e+05 6.04795e+02 -1.43676e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48368e+04 -8.88392e+04 1.18959e+06 2.93518e+02 -1.73078e+02 Constr. rmsd 3.03957e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33599999 vol min/aver 0.381! load imb.: force 9.1% pme mesh/force 1.057 Step Time 33600000 67200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47628e+03 2.41971e+04 1.77359e+04 1.93413e+02 3.48916e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65281e+04 -2.06672e+03 -2.59748e+05 6.22695e+02 -1.44572e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50947e+04 -8.94777e+04 1.18954e+06 2.94898e+02 1.29633e+02 Constr. rmsd 2.94066e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33600999 vol min/aver 0.382! load imb.: force 8.5% pme mesh/force 1.105 Step Time 33601000 67202.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51708e+03 2.39071e+04 1.78113e+04 1.59900e+02 3.47268e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64914e+04 -2.18723e+03 -2.59394e+05 6.38708e+02 -1.44583e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52218e+04 -8.93614e+04 1.18955e+06 2.95579e+02 -2.96859e+02 Constr. rmsd 2.93306e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33601999 vol min/aver 0.358! load imb.: force 9.7% pme mesh/force 1.096 Step Time 33602000 67204.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64481e+03 2.49252e+04 1.79383e+04 1.61768e+02 3.53213e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64091e+04 -2.84452e+03 -2.58547e+05 6.28541e+02 -1.43152e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45505e+04 -8.86016e+04 1.18987e+06 2.91985e+02 -1.16968e+02 Constr. rmsd 2.91735e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33602999 vol min/aver 0.362! load imb.: force 8.2% pme mesh/force 1.121 Step Time 33603000 67206.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48605e+03 2.42558e+04 1.78045e+04 1.83436e+02 3.42302e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64366e+04 -2.34883e+03 -2.58950e+05 6.19549e+02 -1.44090e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53856e+04 -8.87043e+04 1.18982e+06 2.96456e+02 1.59127e+02 Constr. rmsd 2.90137e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33603999 vol min/aver 0.349! load imb.: force 11.0% pme mesh/force 1.087 Step Time 33604000 67208.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52318e+03 2.43478e+04 1.78533e+04 1.87723e+02 3.59274e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.68777e+04 -1.98131e+03 -2.60701e+05 6.02746e+02 -1.44697e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55316e+04 -8.91654e+04 1.19001e+06 2.97237e+02 5.43558e+02 Constr. rmsd 2.98960e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33604999 vol min/aver 0.386! load imb.: force 17.3% pme mesh/force 1.047 Step Time 33605000 67210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49561e+03 2.40830e+04 1.80199e+04 1.72738e+02 3.46949e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67419e+04 -2.25327e+03 -2.59802e+05 5.98534e+02 -1.44474e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54830e+04 -8.89907e+04 1.19000e+06 2.96977e+02 -1.81478e+01 Constr. rmsd 2.91368e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33605999 vol min/aver 0.381! load imb.: force 9.5% pme mesh/force 1.118 Step Time 33606000 67212.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41492e+03 2.44804e+04 1.80030e+04 1.94904e+02 3.52436e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64044e+04 -1.82845e+03 -2.59872e+05 6.51284e+02 -1.44027e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56089e+04 -8.84183e+04 1.18999e+06 2.97651e+02 2.52162e+02 Constr. rmsd 2.99120e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33606999 vol min/aver 0.371! load imb.: force 7.5% pme mesh/force 1.105 Step Time 33607000 67214.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59994e+03 2.47399e+04 1.79326e+04 1.67045e+02 3.35981e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61555e+04 -2.19208e+03 -2.59161e+05 6.07919e+02 -1.43790e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57507e+04 -8.80394e+04 1.19005e+06 2.98410e+02 9.80934e+00 Constr. rmsd 2.97526e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33607999 vol min/aver 0.380! load imb.: force 8.8% pme mesh/force 1.099 Step Time 33608000 67216.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46766e+03 2.44350e+04 1.78656e+04 2.03835e+02 3.32511e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63952e+04 -2.01207e+03 -2.59579e+05 6.31902e+02 -1.44267e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53476e+04 -8.89197e+04 1.18987e+06 2.96252e+02 1.00626e+02 Constr. rmsd 3.04804e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33608999 vol min/aver 0.372! load imb.: force 10.2% pme mesh/force 1.085 Step Time 33609000 67218.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41291e+03 2.46509e+04 1.78430e+04 1.78331e+02 3.22496e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61986e+04 -2.38970e+03 -2.59267e+05 6.44058e+02 -1.44504e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48630e+04 -8.96405e+04 1.18992e+06 2.93658e+02 1.01361e+00 Constr. rmsd 2.95345e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33609999 vol min/aver 0.376! load imb.: force 11.7% pme mesh/force 1.052 Step Time 33610000 67220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59807e+03 2.42508e+04 1.80815e+04 1.77804e+02 3.33786e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61564e+04 -2.17211e+03 -2.59142e+05 6.38664e+02 -1.44073e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45096e+04 -8.95633e+04 1.19007e+06 2.91767e+02 -2.64964e+02 Constr. rmsd 3.13232e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33610999 vol min/aver 0.367! load imb.: force 10.7% pme mesh/force 1.062 Step Time 33611000 67222.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29808e+03 2.39916e+04 1.80348e+04 2.04656e+02 3.51006e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65003e+04 -1.99706e+03 -2.59961e+05 6.38782e+02 -1.44779e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55936e+04 -8.91857e+04 1.19006e+06 2.97569e+02 5.99038e+01 Constr. rmsd 3.03822e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33611999 vol min/aver 0.369! load imb.: force 9.9% pme mesh/force 1.108 Step Time 33612000 67224.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59663e+03 2.44214e+04 1.80978e+04 1.99722e+02 3.41556e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61725e+04 -1.88595e+03 -2.59433e+05 6.37220e+02 -1.43778e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51037e+04 -8.86740e+04 1.19011e+06 2.94947e+02 1.42329e+01 Constr. rmsd 3.00743e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33612999 vol min/aver 0.341! load imb.: force 11.7% pme mesh/force 1.088 Step Time 33613000 67226.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35782e+03 2.42561e+04 1.79799e+04 2.19122e+02 3.46159e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63526e+04 -2.58089e+03 -2.59996e+05 6.33807e+02 -1.45316e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48467e+04 -9.04691e+04 1.19019e+06 2.93571e+02 2.00146e+02 Constr. rmsd 2.80327e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33613999 vol min/aver 0.350! load imb.: force 9.6% pme mesh/force 1.116 Step Time 33614000 67228.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34678e+03 2.37989e+04 1.81244e+04 1.48885e+02 3.58059e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61469e+04 -2.45445e+03 -2.59743e+05 6.38848e+02 -1.45412e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46764e+04 -9.07358e+04 1.19016e+06 2.92660e+02 2.57706e+02 Constr. rmsd 2.99167e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33614999 vol min/aver 0.378! load imb.: force 11.7% pme mesh/force 1.088 Step Time 33615000 67230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47182e+03 2.41499e+04 1.80254e+04 1.73380e+02 3.49207e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62848e+04 -1.47480e+03 -2.60973e+05 6.16173e+02 -1.45234e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50292e+04 -9.02048e+04 1.19027e+06 2.94548e+02 7.55420e+01 Constr. rmsd 2.86830e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33615999 vol min/aver 0.374! load imb.: force 9.1% pme mesh/force 1.103 Step Time 33616000 67232.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47851e+03 2.42473e+04 1.80722e+04 2.16014e+02 3.41734e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62002e+04 -2.48980e+03 -2.58923e+05 6.19939e+02 -1.44161e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49995e+04 -8.91616e+04 1.19011e+06 2.94389e+02 -1.55401e+02 Constr. rmsd 3.08688e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33616999 vol min/aver 0.380! load imb.: force 10.1% pme mesh/force 1.120 Step Time 33617000 67234.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60754e+03 2.43308e+04 1.80860e+04 2.05866e+02 3.49399e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64952e+04 -2.37022e+03 -2.58855e+05 6.46805e+02 -1.43359e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51713e+04 -8.81878e+04 1.19020e+06 2.95309e+02 1.75154e+01 Constr. rmsd 2.97528e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33617999 vol min/aver 0.342! load imb.: force 11.0% pme mesh/force 1.102 Step Time 33618000 67236.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66386e+03 2.43645e+04 1.80328e+04 1.81970e+02 3.42795e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61711e+04 -2.26316e+03 -2.59408e+05 6.38826e+02 -1.44190e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50253e+04 -8.91651e+04 1.19026e+06 2.94527e+02 -3.45062e+02 Constr. rmsd 2.91167e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33618999 vol min/aver 0.354! load imb.: force 10.6% pme mesh/force 1.081 Step Time 33619000 67238.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65524e+03 2.41838e+04 1.80071e+04 1.80311e+02 3.47841e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64472e+04 -1.81903e+03 -2.59310e+05 6.32342e+02 -1.43544e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56902e+04 -8.78539e+04 1.19032e+06 2.98086e+02 2.68757e+02 Constr. rmsd 3.07589e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33619999 vol min/aver 0.355! load imb.: force 8.2% pme mesh/force 1.108 Step Time 33620000 67240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47285e+03 2.41420e+04 1.79928e+04 1.69104e+02 3.56140e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63478e+04 -2.38849e+03 -2.58915e+05 6.50221e+02 -1.43967e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57913e+04 -8.81761e+04 1.19015e+06 2.98627e+02 1.14798e+02 Constr. rmsd 3.10151e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33620999 vol min/aver 0.375! load imb.: force 9.8% pme mesh/force 1.063 Step Time 33621000 67242.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42252e+03 2.43329e+04 1.80617e+04 1.98785e+02 3.53298e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63774e+04 -2.69729e+03 -2.58720e+05 6.46114e+02 -1.43845e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55748e+04 -8.82702e+04 1.19022e+06 2.97468e+02 -3.41492e+01 Constr. rmsd 3.06634e-06 DD step 33621999 vol min/aver 0.342 load imb.: force 10.0% pme mesh/force 1.094 Step Time 33622000 67244.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53460e+03 2.38012e+04 1.78928e+04 1.87083e+02 3.42761e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62871e+04 -1.96922e+03 -2.58979e+05 6.42604e+02 -1.44175e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54364e+04 -8.87390e+04 1.19027e+06 2.96728e+02 5.56438e+01 Constr. rmsd 3.07093e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33622999 vol min/aver 0.382! load imb.: force 9.5% pme mesh/force 1.056 Step Time 33623000 67246.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41294e+03 2.44553e+04 1.79151e+04 1.62894e+02 3.39342e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63144e+04 -1.73843e+03 -2.59631e+05 6.25856e+02 -1.44089e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56539e+04 -8.84353e+04 1.19033e+06 2.97892e+02 3.79113e+01 Constr. rmsd 2.99575e-06 DD step 33623999 vol min/aver 0.351 load imb.: force 10.2% pme mesh/force 1.068 Step Time 33624000 67248.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64511e+03 2.42840e+04 1.81707e+04 1.77754e+02 3.52114e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63555e+04 -1.99262e+03 -2.58867e+05 6.26929e+02 -1.43079e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47640e+04 -8.83147e+04 1.19040e+06 2.93128e+02 6.28696e+02 Constr. rmsd 2.90366e-06 DD step 33624999 vol min/aver 0.344 load imb.: force 12.2% pme mesh/force 1.053 Step Time 33625000 67250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54615e+03 2.43249e+04 1.79296e+04 2.24490e+02 3.36038e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61293e+04 -2.44896e+03 -2.59107e+05 6.21260e+02 -1.44420e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56170e+04 -8.88031e+04 1.19042e+06 2.97694e+02 -4.98741e+02 Constr. rmsd 2.97281e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33625999 vol min/aver 0.371! load imb.: force 9.5% pme mesh/force 1.054 Step Time 33626000 67252.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59404e+03 2.44222e+04 1.78254e+04 2.45567e+02 3.56257e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62950e+04 -2.43934e+03 -2.59168e+05 6.14506e+02 -1.44048e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55616e+04 -8.84862e+04 1.19060e+06 2.97398e+02 4.09896e+02 Constr. rmsd 3.06032e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33626999 vol min/aver 0.370! load imb.: force 8.8% pme mesh/force 1.116 Step Time 33627000 67254.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48950e+03 2.46243e+04 1.81057e+04 2.44672e+02 3.39732e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62425e+04 -2.11238e+03 -2.58937e+05 6.22329e+02 -1.43323e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53206e+04 -8.80026e+04 1.19053e+06 2.96108e+02 -7.59765e+01 Constr. rmsd 2.85319e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33627999 vol min/aver 0.360! load imb.: force 10.8% pme mesh/force 1.052 Step Time 33628000 67256.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56177e+03 2.50276e+04 1.81870e+04 2.14553e+02 3.43427e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58172e+04 -2.77528e+03 -2.58027e+05 6.04110e+02 -1.42956e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50223e+04 -8.79332e+04 1.19055e+06 2.94511e+02 -2.80131e+02 Constr. rmsd 2.89350e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33628999 vol min/aver 0.357! load imb.: force 11.7% pme mesh/force 1.111 Step Time 33629000 67258.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52906e+03 2.47239e+04 1.79754e+04 1.88440e+02 3.41059e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60634e+04 -2.40610e+03 -2.58721e+05 6.41904e+02 -1.43594e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58369e+04 -8.77572e+04 1.19054e+06 2.98871e+02 -3.40951e+01 Constr. rmsd 3.02429e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33629999 vol min/aver 0.363! load imb.: force 11.8% pme mesh/force 1.110 Step Time 33630000 67260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66799e+03 2.41256e+04 1.79942e+04 1.76853e+02 3.45680e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62224e+04 -1.97647e+03 -2.59659e+05 6.25456e+02 -1.44366e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59693e+04 -8.83966e+04 1.19058e+06 2.99580e+02 4.19249e+02 Constr. rmsd 3.03342e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33630999 vol min/aver 0.378! load imb.: force 11.4% pme mesh/force 1.095 Step Time 33631000 67262.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56655e+03 2.46008e+04 1.78787e+04 2.13011e+02 3.53641e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61851e+04 -2.03289e+03 -2.59598e+05 6.33175e+02 -1.44017e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56962e+04 -8.83212e+04 1.19067e+06 2.98118e+02 9.86085e+01 Constr. rmsd 3.17319e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33631999 vol min/aver 0.370! load imb.: force 12.2% pme mesh/force 1.087 Step Time 33632000 67264.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55132e+03 2.43436e+04 1.82012e+04 2.05221e+02 3.53910e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61439e+04 -2.16317e+03 -2.58752e+05 6.07058e+02 -1.43324e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61820e+04 -8.71422e+04 1.19071e+06 3.00718e+02 6.58265e+01 Constr. rmsd 3.03979e-06 DD step 33632999 vol min/aver 0.349 load imb.: force 9.4% pme mesh/force 1.130 Step Time 33633000 67266.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57134e+03 2.45132e+04 1.79010e+04 1.50297e+02 3.35506e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60809e+04 -2.66546e+03 -2.58116e+05 6.63269e+02 -1.43546e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62266e+04 -8.73193e+04 1.19064e+06 3.00957e+02 -2.35034e+02 Constr. rmsd 2.93027e-06 DD step 33633999 vol min/aver 0.369 load imb.: force 9.1% pme mesh/force 1.078 Step Time 33634000 67268.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71784e+03 2.44633e+04 1.81061e+04 2.12740e+02 3.49155e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59344e+04 -1.88008e+03 -2.58344e+05 5.94374e+02 -1.42704e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57675e+04 -8.69367e+04 1.19067e+06 2.98499e+02 2.75517e+02 Constr. rmsd 2.99186e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33634999 vol min/aver 0.361! load imb.: force 8.6% pme mesh/force 1.095 Step Time 33635000 67270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48315e+03 2.43825e+04 1.81069e+04 2.52032e+02 3.42143e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62474e+04 -2.34024e+03 -2.58307e+05 6.16090e+02 -1.43138e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47809e+04 -8.83573e+04 1.19067e+06 2.93219e+02 -4.46404e+02 Constr. rmsd 3.02252e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33635999 vol min/aver 0.365! load imb.: force 10.5% pme mesh/force 1.048 Step Time 33636000 67272.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33791e+03 2.43661e+04 1.80134e+04 2.11860e+02 3.36708e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63562e+04 -1.88814e+03 -2.59380e+05 6.49864e+02 -1.43966e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55207e+04 -8.84452e+04 1.19072e+06 2.97179e+02 -1.54118e+02 Constr. rmsd 3.06932e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33636999 vol min/aver 0.344! load imb.: force 8.1% pme mesh/force 1.103 Step Time 33637000 67274.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58403e+03 2.44951e+04 1.81148e+04 1.86273e+02 3.43762e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63558e+04 -1.84942e+03 -2.59807e+05 6.29053e+02 -1.43854e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57805e+04 -8.80735e+04 1.19067e+06 2.98569e+02 -2.21366e+02 Constr. rmsd 2.94497e-06 DD step 33637999 vol min/aver 0.368 load imb.: force 9.7% pme mesh/force 1.116 Step Time 33638000 67276.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62179e+03 2.44826e+04 1.79535e+04 1.74318e+02 3.50086e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64240e+04 -2.33241e+03 -2.59245e+05 6.57500e+02 -1.43762e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51399e+04 -8.86226e+04 1.19081e+06 2.95140e+02 -3.21519e+02 Constr. rmsd 2.97433e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33638999 vol min/aver 0.379! load imb.: force 12.3% pme mesh/force 1.109 Step Time 33639000 67278.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53832e+03 2.43606e+04 1.79304e+04 2.37000e+02 3.50061e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59322e+04 -2.06153e+03 -2.59340e+05 6.60030e+02 -1.44243e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52410e+04 -8.90016e+04 1.19086e+06 2.95681e+02 -1.15265e+02 Constr. rmsd 3.12594e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33639999 vol min/aver 0.347! load imb.: force 10.2% pme mesh/force 1.093 Step Time 33640000 67280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58145e+03 2.44836e+04 1.82331e+04 1.71828e+02 3.34629e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61962e+04 -2.27271e+03 -2.58920e+05 6.20576e+02 -1.43560e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54954e+04 -8.80646e+04 1.19094e+06 2.97043e+02 -3.28897e+02 Constr. rmsd 2.85986e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33640999 vol min/aver 0.357! load imb.: force 12.0% pme mesh/force 1.060 Step Time 33641000 67282.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26915e+03 2.38341e+04 1.81183e+04 1.70407e+02 3.57526e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65234e+04 -2.11520e+03 -2.59810e+05 6.07835e+02 -1.44827e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49772e+04 -8.98496e+04 1.19097e+06 2.94270e+02 -8.19519e-01 Constr. rmsd 2.96562e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33641999 vol min/aver 0.349! load imb.: force 10.5% pme mesh/force 1.085 Step Time 33642000 67284.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39417e+03 2.43197e+04 1.80231e+04 1.46268e+02 3.51510e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62120e+04 -2.12245e+03 -2.60096e+05 6.06987e+02 -1.45001e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47664e+04 -9.02348e+04 1.19116e+06 2.93141e+02 4.20331e+01 Constr. rmsd 3.05964e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33642999 vol min/aver 0.358! load imb.: force 8.3% pme mesh/force 1.111 Step Time 33643000 67286.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37107e+03 2.41655e+04 1.80085e+04 1.93332e+02 3.45661e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62303e+04 -1.71257e+03 -2.60527e+05 6.12933e+02 -1.45201e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49820e+04 -9.02192e+04 1.19124e+06 2.94295e+02 1.62301e+02 Constr. rmsd 2.96479e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33643999 vol min/aver 0.362! load imb.: force 11.8% pme mesh/force 1.069 Step Time 33644000 67288.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48569e+03 2.43400e+04 1.80929e+04 1.83317e+02 3.44815e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62005e+04 -2.68254e+03 -2.58542e+05 6.31799e+02 -1.43842e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47846e+04 -8.90571e+04 1.19119e+06 2.93239e+02 -3.39495e+02 Constr. rmsd 2.99715e-06 DD step 33644999 vol min/aver 0.373 load imb.: force 12.5% pme mesh/force 1.112 Step Time 33645000 67290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58316e+03 2.43442e+04 1.80713e+04 1.74183e+02 3.42222e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59983e+04 -2.28251e+03 -2.59124e+05 6.31801e+02 -1.44181e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50477e+04 -8.91337e+04 1.19126e+06 2.94647e+02 -4.06300e+02 Constr. rmsd 3.12642e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33645999 vol min/aver 0.375! load imb.: force 10.8% pme mesh/force 1.046 Step Time 33646000 67292.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53856e+03 2.44812e+04 1.80555e+04 1.90244e+02 3.51001e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62144e+04 -1.94307e+03 -2.59458e+05 6.45116e+02 -1.43766e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51126e+04 -8.86530e+04 1.19139e+06 2.94994e+02 2.88313e+02 Constr. rmsd 2.93700e-06 DD step 33646999 vol min/aver 0.375 load imb.: force 12.1% pme mesh/force 1.108 Step Time 33647000 67294.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48170e+03 2.40786e+04 1.79072e+04 2.10689e+02 3.47152e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64182e+04 -1.92267e+03 -2.60452e+05 6.54479e+02 -1.45152e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47470e+04 -9.04049e+04 1.19147e+06 2.93037e+02 2.36264e+01 Constr. rmsd 2.96008e-06 DD step 33647999 vol min/aver 0.370 load imb.: force 10.0% pme mesh/force 1.082 Step Time 33648000 67296.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42798e+03 2.40692e+04 1.79596e+04 2.14481e+02 3.56551e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62720e+04 -2.06711e+03 -2.59988e+05 6.26716e+02 -1.44920e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46714e+04 -9.02482e+04 1.19157e+06 2.92633e+02 5.46202e+02 Constr. rmsd 2.99258e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33648999 vol min/aver 0.364! load imb.: force 13.0% pme mesh/force 1.100 Step Time 33649000 67298.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63979e+03 2.43951e+04 1.79204e+04 1.98441e+02 3.40308e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60203e+04 -2.53751e+03 -2.58962e+05 6.21892e+02 -1.44300e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47435e+04 -8.95569e+04 1.19154e+06 2.93019e+02 2.04319e+02 Constr. rmsd 2.87055e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33649999 vol min/aver 0.375! load imb.: force 10.2% pme mesh/force 1.099 Step Time 33650000 67300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50995e+03 2.46234e+04 1.79739e+04 1.77558e+02 3.45422e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62137e+04 -2.62945e+03 -2.58637e+05 6.21572e+02 -1.43692e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52171e+04 -8.84752e+04 1.19152e+06 2.95554e+02 -1.19278e+02 Constr. rmsd 3.03181e-06 DD step 33650999 vol min/aver 0.361 load imb.: force 11.8% pme mesh/force 1.104 Step Time 33651000 67302.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49588e+03 2.44031e+04 1.77364e+04 1.89342e+02 3.42615e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61372e+04 -2.01166e+03 -2.59357e+05 5.61168e+02 -1.44420e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57937e+04 -8.86259e+04 1.19165e+06 2.98640e+02 4.57857e+02 Constr. rmsd 3.06152e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33651999 vol min/aver 0.368! load imb.: force 11.1% pme mesh/force 1.100 Step Time 33652000 67304.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44385e+03 2.43580e+04 1.76940e+04 1.72168e+02 3.34053e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62792e+04 -2.14525e+03 -2.60197e+05 5.79116e+02 -1.45476e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51617e+04 -9.03141e+04 1.19171e+06 2.95257e+02 -1.37757e+02 Constr. rmsd 2.86191e-06 DD step 33652999 vol min/aver 0.363 load imb.: force 10.7% pme mesh/force 1.093 Step Time 33653000 67306.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56786e+03 2.43227e+04 1.78333e+04 1.57820e+02 3.31224e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60815e+04 -2.38595e+03 -2.58968e+05 6.22737e+02 -1.44456e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48118e+04 -8.96443e+04 1.19167e+06 2.93384e+02 -6.85537e+01 Constr. rmsd 2.95541e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33653999 vol min/aver 0.361! load imb.: force 10.2% pme mesh/force 1.051 Step Time 33654000 67308.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34145e+03 2.43509e+04 1.77971e+04 1.80617e+02 3.42230e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60067e+04 -1.13884e+03 -2.60474e+05 6.18480e+02 -1.44895e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57955e+04 -8.90995e+04 1.19163e+06 2.98650e+02 5.24367e+00 Constr. rmsd 2.96946e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33654999 vol min/aver 0.351! load imb.: force 11.5% pme mesh/force 1.077 Step Time 33655000 67310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39934e+03 2.45413e+04 1.79304e+04 1.48806e+02 3.41218e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60049e+04 -1.95116e+03 -2.58908e+05 5.90168e+02 -1.43832e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51612e+04 -8.86707e+04 1.19172e+06 2.95254e+02 -2.00128e+02 Constr. rmsd 2.96271e-06 DD step 33655999 vol min/aver 0.361 load imb.: force 12.8% pme mesh/force 1.111 Step Time 33656000 67312.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48500e+03 2.45376e+04 1.80068e+04 1.74370e+02 3.50167e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61080e+04 -2.12543e+03 -2.59011e+05 5.79564e+02 -1.43744e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56209e+04 -8.81228e+04 1.19170e+06 2.97715e+02 3.79349e+02 Constr. rmsd 2.94899e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33656999 vol min/aver 0.381! load imb.: force 9.0% pme mesh/force 1.094 Step Time 33657000 67314.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29648e+03 2.42289e+04 1.78759e+04 1.70623e+02 3.31227e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58966e+04 -2.47469e+03 -2.59280e+05 5.95703e+02 -1.45378e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50283e+04 -9.03496e+04 1.19177e+06 2.94543e+02 -4.65036e+02 Constr. rmsd 2.94384e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33657999 vol min/aver 0.371! load imb.: force 12.1% pme mesh/force 1.074 Step Time 33658000 67316.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49249e+03 2.41876e+04 1.79267e+04 2.25181e+02 3.56066e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62569e+04 -2.44095e+03 -2.59347e+05 6.17672e+02 -1.44520e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53407e+04 -8.91795e+04 1.19197e+06 2.96215e+02 5.64180e+02 Constr. rmsd 3.14394e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33658999 vol min/aver 0.364! load imb.: force 10.5% pme mesh/force 1.042 Step Time 33659000 67318.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33786e+03 2.45753e+04 1.78167e+04 1.93435e+02 3.49465e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60218e+04 -2.71147e+03 -2.58928e+05 6.13109e+02 -1.44587e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50311e+04 -8.95556e+04 1.19188e+06 2.94558e+02 6.63156e+01 Constr. rmsd 3.02576e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33659999 vol min/aver 0.365! load imb.: force 15.7% pme mesh/force 1.014 Step Time 33660000 67320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62066e+03 2.44984e+04 1.80383e+04 2.28540e+02 3.41912e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61916e+04 -2.28929e+03 -2.60102e+05 6.07456e+02 -1.44787e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57604e+04 -8.90266e+04 1.19194e+06 2.98462e+02 -2.24263e+01 Constr. rmsd 2.97301e-06 DD step 33660999 vol min/aver 0.357 load imb.: force 10.8% pme mesh/force 1.079 Step Time 33661000 67322.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59043e+03 2.45537e+04 1.78798e+04 1.87196e+02 3.44836e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62048e+04 -2.08817e+03 -2.59485e+05 5.90445e+02 -1.44118e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46864e+04 -8.94317e+04 1.19206e+06 2.92713e+02 -1.68835e+02 Constr. rmsd 2.87933e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33661999 vol min/aver 0.343! load imb.: force 9.1% pme mesh/force 1.103 Step Time 33662000 67324.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59110e+03 2.48352e+04 1.81110e+04 1.99282e+02 3.45465e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60636e+04 -1.73720e+03 -2.59969e+05 6.18137e+02 -1.43834e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53724e+04 -8.84613e+04 1.19193e+06 2.96385e+02 1.45701e+02 Constr. rmsd 3.00730e-06 DD step 33662999 vol min/aver 0.347 load imb.: force 11.8% pme mesh/force 1.076 Step Time 33663000 67326.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63225e+03 2.48521e+04 1.77803e+04 1.59946e+02 3.42281e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62973e+04 -1.99216e+03 -2.59095e+05 5.96058e+02 -1.43346e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55681e+04 -8.77778e+04 1.19187e+06 2.97432e+02 -1.33199e+02 Constr. rmsd 3.06946e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33663999 vol min/aver 0.339! load imb.: force 11.3% pme mesh/force 1.095 Step Time 33664000 67328.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32908e+03 2.45283e+04 1.78525e+04 2.21694e+02 3.32827e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62060e+04 -2.24582e+03 -2.60069e+05 6.37011e+02 -1.45212e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52807e+04 -8.99314e+04 1.19192e+06 2.95894e+02 -2.73251e+02 Constr. rmsd 2.99259e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33664999 vol min/aver 0.372! load imb.: force 7.8% pme mesh/force 1.095 Step Time 33665000 67330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58827e+03 2.42980e+04 1.81739e+04 1.95843e+02 3.43167e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61275e+04 -2.38988e+03 -2.58859e+05 6.25265e+02 -1.43808e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46741e+04 -8.91343e+04 1.19195e+06 2.92647e+02 -1.16119e+02 Constr. rmsd 2.95652e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33665999 vol min/aver 0.356! load imb.: force 11.4% pme mesh/force 1.062 Step Time 33666000 67332.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.74314e+03 2.39975e+04 1.80126e+04 1.67430e+02 3.48294e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63355e+04 -1.66650e+03 -2.59968e+05 5.97005e+02 -1.44298e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48214e+04 -8.94765e+04 1.19190e+06 2.93436e+02 -1.57299e+02 Constr. rmsd 2.98591e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33666999 vol min/aver 0.377! load imb.: force 9.3% pme mesh/force 1.084 Step Time 33667000 67334.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41727e+03 2.44074e+04 1.78614e+04 1.66016e+02 3.39885e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62196e+04 -2.21684e+03 -2.59154e+05 6.44502e+02 -1.44256e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48392e+04 -8.94168e+04 1.19201e+06 2.93531e+02 4.03724e+01 Constr. rmsd 3.05073e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33667999 vol min/aver 0.349! load imb.: force 9.9% pme mesh/force 1.111 Step Time 33668000 67336.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36447e+03 2.40946e+04 1.79570e+04 2.07238e+02 3.40737e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61801e+04 -2.52226e+03 -2.59528e+05 6.12459e+02 -1.45227e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55074e+04 -8.97200e+04 1.19208e+06 2.97107e+02 -2.18273e+02 Constr. rmsd 2.99683e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33668999 vol min/aver 0.353! load imb.: force 8.1% pme mesh/force 1.105 Step Time 33669000 67338.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62339e+03 2.44800e+04 1.77950e+04 1.96120e+02 3.40397e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61137e+04 -1.83133e+03 -2.60165e+05 6.18038e+02 -1.44766e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52764e+04 -8.94895e+04 1.19223e+06 2.95871e+02 -7.75862e+01 Constr. rmsd 2.90187e-06 DD step 33669999 vol min/aver 0.358 load imb.: force 9.6% pme mesh/force 1.091 Step Time 33670000 67340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46501e+03 2.40634e+04 1.80593e+04 1.85362e+02 3.41475e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62006e+04 -2.32474e+03 -2.59946e+05 6.05755e+02 -1.45277e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54561e+04 -8.98208e+04 1.19224e+06 2.96833e+02 2.68689e+01 Constr. rmsd 2.91061e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33670999 vol min/aver 0.353! load imb.: force 8.6% pme mesh/force 1.111 Step Time 33671000 67342.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41799e+03 2.38135e+04 1.77980e+04 2.07680e+02 3.38270e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63499e+04 -2.44473e+03 -2.60115e+05 6.01699e+02 -1.45988e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55697e+04 -9.04186e+04 1.19239e+06 2.97441e+02 1.69294e+02 Constr. rmsd 2.96466e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33671999 vol min/aver 0.340! load imb.: force 12.2% pme mesh/force 1.083 Step Time 33672000 67344.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37609e+03 2.49195e+04 1.79538e+04 1.82707e+02 3.31760e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60821e+04 -2.06236e+03 -2.59812e+05 5.92939e+02 -1.44449e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51560e+04 -8.92932e+04 1.19252e+06 2.95227e+02 -1.10040e+02 Constr. rmsd 3.02846e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33672999 vol min/aver 0.366! load imb.: force 10.7% pme mesh/force 1.118 Step Time 33673000 67346.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34066e+03 2.46948e+04 1.79385e+04 1.95556e+02 3.52529e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63683e+04 -2.42065e+03 -2.59830e+05 6.15000e+02 -1.44573e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51549e+04 -8.94178e+04 1.19247e+06 2.95221e+02 5.98600e+02 Constr. rmsd 2.99580e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33673999 vol min/aver 0.326! load imb.: force 15.7% pme mesh/force 1.045 Step Time 33674000 67348.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63155e+03 2.46548e+04 1.78183e+04 1.68108e+02 3.46937e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61350e+04 -2.35437e+03 -2.59421e+05 6.02440e+02 -1.44296e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54411e+04 -8.88547e+04 1.19255e+06 2.96753e+02 1.93353e+02 Constr. rmsd 3.01116e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33674999 vol min/aver 0.353! load imb.: force 6.7% pme mesh/force 1.099 Step Time 33675000 67350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44006e+03 2.46176e+04 1.79622e+04 1.90305e+02 3.38576e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60857e+04 -2.47543e+03 -2.58883e+05 6.49873e+02 -1.44027e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58419e+04 -8.81847e+04 1.19246e+06 2.98898e+02 -1.23936e+02 Constr. rmsd 3.07801e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33675999 vol min/aver 0.361! load imb.: force 9.1% pme mesh/force 1.120 Step Time 33676000 67352.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65851e+03 2.44630e+04 1.77125e+04 1.73534e+02 3.37885e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63062e+04 -2.68949e+03 -2.58821e+05 6.51718e+02 -1.44167e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52874e+04 -8.88793e+04 1.19263e+06 2.95930e+02 1.65609e+02 Constr. rmsd 3.02804e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33676999 vol min/aver 0.353! load imb.: force 12.0% pme mesh/force 1.069 Step Time 33677000 67354.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55420e+03 2.43525e+04 1.79930e+04 1.99513e+02 3.50042e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60886e+04 -2.47028e+03 -2.58743e+05 6.04549e+02 -1.43920e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54299e+04 -8.84902e+04 1.19267e+06 2.96693e+02 2.58649e+02 Constr. rmsd 3.05470e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33677999 vol min/aver 0.359! load imb.: force 10.7% pme mesh/force 1.083 Step Time 33678000 67356.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49385e+03 2.46480e+04 1.78757e+04 2.12221e+02 3.43671e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62849e+04 -2.25422e+03 -2.59153e+05 5.95589e+02 -1.43860e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56536e+04 -8.82067e+04 1.19264e+06 2.97890e+02 2.09688e+02 Constr. rmsd 3.11085e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33678999 vol min/aver 0.376! load imb.: force 8.3% pme mesh/force 1.122 Step Time 33679000 67358.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49498e+03 2.45391e+04 1.78956e+04 1.68526e+02 3.38075e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62607e+04 -1.90767e+03 -2.59697e+05 5.91426e+02 -1.44274e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57122e+04 -8.85618e+04 1.19273e+06 2.98204e+02 -8.13249e+01 Constr. rmsd 3.07666e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33679999 vol min/aver 0.385! load imb.: force 11.5% pme mesh/force 1.085 Step Time 33680000 67360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61937e+03 2.47297e+04 1.78692e+04 1.82321e+02 3.37773e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62411e+04 -2.23790e+03 -2.59840e+05 6.17582e+02 -1.44441e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51622e+04 -8.92789e+04 1.19281e+06 2.95260e+02 1.31556e+02 Constr. rmsd 2.94346e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33680999 vol min/aver 0.378! load imb.: force 8.4% pme mesh/force 1.125 Step Time 33681000 67362.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52222e+03 2.43565e+04 1.80661e+04 1.91908e+02 3.35912e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60900e+04 -2.24583e+03 -2.59105e+05 5.84941e+02 -1.44180e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55894e+04 -8.85908e+04 1.19277e+06 2.97547e+02 -1.06294e+02 Constr. rmsd 3.06200e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33681999 vol min/aver 0.378! load imb.: force 10.3% pme mesh/force 1.116 Step Time 33682000 67364.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48847e+03 2.45301e+04 1.79102e+04 1.73385e+02 3.39999e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61334e+04 -1.99925e+03 -2.59690e+05 6.04939e+02 -1.44449e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49629e+04 -8.94857e+04 1.19285e+06 2.94193e+02 1.76264e+02 Constr. rmsd 2.80577e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33682999 vol min/aver 0.353! load imb.: force 9.3% pme mesh/force 1.101 Step Time 33683000 67366.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57875e+03 2.43692e+04 1.80515e+04 1.63079e+02 3.37381e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63195e+04 -2.19974e+03 -2.58637e+05 6.04712e+02 -1.43377e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47117e+04 -8.86650e+04 1.19282e+06 2.92848e+02 1.66404e+02 Constr. rmsd 2.94016e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33683999 vol min/aver 0.335! load imb.: force 8.6% pme mesh/force 1.043 Step Time 33684000 67368.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72929e+03 2.46840e+04 1.79566e+04 1.46569e+02 3.41918e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63827e+04 -2.72731e+03 -2.58738e+05 6.16959e+02 -1.43530e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50238e+04 -8.85060e+04 1.19278e+06 2.94519e+02 -5.21389e+02 Constr. rmsd 2.85854e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33684999 vol min/aver 0.354! load imb.: force 11.6% pme mesh/force 1.089 Step Time 33685000 67370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63636e+03 2.46617e+04 1.79370e+04 1.71388e+02 3.43715e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63206e+04 -2.26584e+03 -2.58839e+05 6.23976e+02 -1.43317e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49562e+04 -8.83606e+04 1.19288e+06 2.94157e+02 7.37635e+01 Constr. rmsd 3.06800e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33685999 vol min/aver 0.361! load imb.: force 12.5% pme mesh/force 1.097 Step Time 33686000 67372.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48472e+03 2.50471e+04 1.79043e+04 1.86555e+02 3.32978e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61556e+04 -2.52488e+03 -2.58731e+05 6.05374e+02 -1.43543e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50792e+04 -8.84634e+04 1.19283e+06 2.94816e+02 -9.06767e+01 Constr. rmsd 2.85006e-06 DD step 33686999 vol min/aver 0.369 load imb.: force 9.4% pme mesh/force 1.059 Step Time 33687000 67374.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49252e+03 2.42542e+04 1.80460e+04 1.94519e+02 3.46380e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65447e+04 -2.43188e+03 -2.59355e+05 6.48169e+02 -1.44143e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62863e+04 -8.78566e+04 1.19292e+06 3.01276e+02 3.20531e+02 Constr. rmsd 3.19257e-06 DD step 33687999 vol min/aver 0.372 load imb.: force 9.9% pme mesh/force 1.070 Step Time 33688000 67376.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58105e+03 2.41725e+04 1.79294e+04 2.10407e+02 3.41469e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62476e+04 -2.19777e+03 -2.58661e+05 6.51874e+02 -1.43651e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64851e+04 -8.71657e+04 1.19282e+06 3.02341e+02 -4.60442e+02 Constr. rmsd 3.18180e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33688999 vol min/aver 0.376! load imb.: force 11.6% pme mesh/force 1.030 Step Time 33689000 67378.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57537e+03 2.42184e+04 1.78336e+04 1.90289e+02 3.41418e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63699e+04 -2.16451e+03 -2.59143e+05 6.48622e+02 -1.44057e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58048e+04 -8.82526e+04 1.19286e+06 2.98699e+02 2.37613e+02 Constr. rmsd 3.07021e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33689999 vol min/aver 0.375! load imb.: force 12.2% pme mesh/force 1.077 Step Time 33690000 67380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52699e+03 2.45088e+04 1.78528e+04 1.50621e+02 3.36043e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63692e+04 -2.07828e+03 -2.59733e+05 5.91333e+02 -1.44451e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50720e+04 -8.93789e+04 1.19296e+06 2.94777e+02 7.89726e+01 Constr. rmsd 2.99704e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33690999 vol min/aver 0.364! load imb.: force 14.4% pme mesh/force 1.105 Step Time 33691000 67382.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55567e+03 2.47694e+04 1.78325e+04 1.88131e+02 3.39155e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63522e+04 -2.43892e+03 -2.58392e+05 5.89918e+02 -1.43152e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47672e+04 -8.83845e+04 1.19288e+06 2.93146e+02 -2.71832e+02 Constr. rmsd 2.84209e-06 DD step 33691999 vol min/aver 0.372 load imb.: force 9.8% pme mesh/force 1.089 Step Time 33692000 67384.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64889e+03 2.45289e+04 1.79058e+04 1.67822e+02 3.42608e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63291e+04 -2.76711e+03 -2.58612e+05 6.23688e+02 -1.43749e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50905e+04 -8.86586e+04 1.19298e+06 2.94876e+02 -5.41231e+02 Constr. rmsd 2.99231e-06 DD step 33692999 vol min/aver 0.393 load imb.: force 6.8% pme mesh/force 1.101 Step Time 33693000 67386.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61554e+03 2.43575e+04 1.77335e+04 1.82786e+02 3.41105e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62043e+04 -2.53124e+03 -2.58867e+05 6.37978e+02 -1.44255e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56751e+04 -8.85803e+04 1.19298e+06 2.98005e+02 -4.95480e+02 Constr. rmsd 3.02439e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33693999 vol min/aver 0.373! load imb.: force 10.7% pme mesh/force 1.077 Step Time 33694000 67388.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35802e+03 2.45537e+04 1.79978e+04 1.59230e+02 3.51412e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62579e+04 -1.67643e+03 -2.59602e+05 6.21786e+02 -1.43816e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45853e+04 -8.92304e+04 1.19311e+06 2.92172e+02 3.85232e+02 Constr. rmsd 2.89383e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33694999 vol min/aver 0.356! load imb.: force 10.1% pme mesh/force 1.102 Step Time 33695000 67390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56671e+03 2.46663e+04 1.79461e+04 2.13803e+02 3.37938e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60583e+04 -2.54305e+03 -2.58484e+05 6.11664e+02 -1.43584e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55289e+04 -8.80556e+04 1.19327e+06 2.97222e+02 -6.53957e+01 Constr. rmsd 3.05424e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33695999 vol min/aver 0.366! load imb.: force 8.7% pme mesh/force 1.109 Step Time 33696000 67392.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51052e+03 2.47456e+04 1.78883e+04 1.72137e+02 3.32111e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58588e+04 -2.21932e+03 -2.59284e+05 6.33768e+02 -1.44373e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54783e+04 -8.88947e+04 1.19343e+06 2.96952e+02 1.61406e+02 Constr. rmsd 2.89033e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33696999 vol min/aver 0.372! load imb.: force 8.1% pme mesh/force 1.091 Step Time 33697000 67394.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57940e+03 2.47301e+04 1.80061e+04 2.06079e+02 3.33460e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63185e+04 -2.38217e+03 -2.59022e+05 6.31758e+02 -1.43598e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53502e+04 -8.82474e+04 1.19343e+06 2.96266e+02 4.17183e+02 Constr. rmsd 2.91747e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33697999 vol min/aver 0.387! load imb.: force 8.7% pme mesh/force 1.094 Step Time 33698000 67396.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32907e+03 2.37604e+04 1.79950e+04 2.24034e+02 3.50472e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62573e+04 -2.00808e+03 -2.60127e+05 5.79179e+02 -1.45485e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54450e+04 -9.00402e+04 1.19333e+06 2.96774e+02 2.11663e+02 Constr. rmsd 3.08426e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33698999 vol min/aver 0.365! load imb.: force 15.3% pme mesh/force 1.062 Step Time 33699000 67398.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54459e+03 2.42980e+04 1.80025e+04 1.98194e+02 3.36876e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63282e+04 -1.89402e+03 -2.59564e+05 5.95872e+02 -1.44122e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44913e+04 -8.96306e+04 1.19345e+06 2.91669e+02 -9.48351e+01 Constr. rmsd 2.92457e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33699999 vol min/aver 0.350! load imb.: force 13.8% pme mesh/force 1.018 Step Time 33700000 67400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38056e+03 2.41105e+04 1.78810e+04 2.20101e+02 3.49894e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64765e+04 -2.24252e+03 -2.59149e+05 6.03468e+02 -1.44221e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50056e+04 -8.92150e+04 1.19338e+06 2.94422e+02 -4.80445e+00 Constr. rmsd 3.12286e-06 DD step 33700999 vol min/aver 0.343 load imb.: force 11.7% pme mesh/force 1.084 Step Time 33701000 67402.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46298e+03 2.40947e+04 1.79479e+04 2.05607e+02 3.35678e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62099e+04 -2.36739e+03 -2.59360e+05 6.60322e+02 -1.44789e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48192e+04 -8.99697e+04 1.19354e+06 2.93424e+02 1.00948e+01 Constr. rmsd 2.98454e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33701999 vol min/aver 0.361! load imb.: force 7.5% pme mesh/force 1.124 Step Time 33702000 67404.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52140e+03 2.45290e+04 1.78250e+04 1.99226e+02 3.43167e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58208e+04 -2.64220e+03 -2.59622e+05 6.51060e+02 -1.45286e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47216e+04 -9.05640e+04 1.19350e+06 2.92901e+02 -2.79865e+02 Constr. rmsd 2.99596e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33702999 vol min/aver 0.356! load imb.: force 10.1% pme mesh/force 1.105 Step Time 33703000 67406.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62002e+03 2.42406e+04 1.77954e+04 1.88889e+02 3.40448e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61754e+04 -1.98217e+03 -2.59629e+05 6.09993e+02 -1.44577e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48079e+04 -8.97686e+04 1.19354e+06 2.93363e+02 1.83260e+02 Constr. rmsd 3.13422e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33703999 vol min/aver 0.348! load imb.: force 8.4% pme mesh/force 1.112 Step Time 33704000 67408.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47455e+03 2.40018e+04 1.79797e+04 1.78003e+02 3.37044e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60354e+04 -2.53084e+03 -2.59460e+05 6.08541e+02 -1.45343e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51897e+04 -9.01528e+04 1.19351e+06 2.95407e+02 -4.13525e+02 Constr. rmsd 3.01104e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33704999 vol min/aver 0.356! load imb.: force 11.9% pme mesh/force 1.074 Step Time 33705000 67410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55344e+03 2.43268e+04 1.79388e+04 2.18996e+02 3.47974e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62425e+04 -2.27721e+03 -2.59904e+05 5.98630e+02 -1.44822e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53742e+04 -8.94479e+04 1.19363e+06 2.96395e+02 -1.52249e+02 Constr. rmsd 3.16811e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33705999 vol min/aver 0.369! load imb.: force 10.2% pme mesh/force 1.078 Step Time 33706000 67412.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47965e+03 2.45710e+04 1.78862e+04 1.63233e+02 3.41301e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59624e+04 -1.93306e+03 -2.59559e+05 6.16347e+02 -1.44401e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48642e+04 -8.95365e+04 1.19372e+06 2.93665e+02 4.13802e+02 Constr. rmsd 3.17168e-06 DD step 33706999 vol min/aver 0.384 load imb.: force 8.8% pme mesh/force 1.125 Step Time 33707000 67414.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28511e+03 2.42645e+04 1.78386e+04 1.80889e+02 3.45615e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60058e+04 -2.31562e+03 -2.59681e+05 6.22569e+02 -1.45343e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48955e+04 -9.04479e+04 1.19370e+06 2.93832e+02 6.83808e+01 Constr. rmsd 3.06189e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33707999 vol min/aver 0.365! load imb.: force 9.0% pme mesh/force 1.098 Step Time 33708000 67416.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54041e+03 2.43689e+04 1.80596e+04 1.67517e+02 3.55597e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59462e+04 -2.79430e+03 -2.58216e+05 6.08733e+02 -1.43763e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49509e+04 -8.88120e+04 1.19361e+06 2.94129e+02 -1.30501e+02 Constr. rmsd 3.19763e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33708999 vol min/aver 0.356! load imb.: force 11.6% pme mesh/force 1.090 Step Time 33709000 67418.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39156e+03 2.44090e+04 1.80098e+04 1.60781e+02 3.40072e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58201e+04 -2.29252e+03 -2.58638e+05 6.23629e+02 -1.44115e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59053e+04 -8.82092e+04 1.19361e+06 2.99237e+02 -4.23033e+01 Constr. rmsd 3.03532e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33709999 vol min/aver 0.377! load imb.: force 10.3% pme mesh/force 1.099 Step Time 33710000 67420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55976e+03 2.44924e+04 1.80112e+04 2.01845e+02 3.48140e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58680e+04 -2.03175e+03 -2.58464e+05 6.83924e+02 -1.43197e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55299e+04 -8.76669e+04 1.19365e+06 2.97228e+02 2.80966e+02 Constr. rmsd 3.02926e-06 DD step 33710999 vol min/aver 0.349 load imb.: force 13.2% pme mesh/force 1.111 Step Time 33711000 67422.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44543e+03 2.39838e+04 1.80782e+04 1.66247e+02 3.44289e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56939e+04 -1.55820e+03 -2.59223e+05 5.96750e+02 -1.44374e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55891e+04 -8.87851e+04 1.19371e+06 2.97545e+02 3.40780e+02 Constr. rmsd 3.05174e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33711999 vol min/aver 0.374! load imb.: force 9.3% pme mesh/force 1.110 Step Time 33712000 67424.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68313e+03 2.40667e+04 1.78282e+04 1.96488e+02 3.40489e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59756e+04 -2.45611e+03 -2.58369e+05 6.18681e+02 -1.44052e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52000e+04 -8.88515e+04 1.19374e+06 2.95462e+02 -4.23566e+01 Constr. rmsd 2.95280e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33712999 vol min/aver 0.345! load imb.: force 10.4% pme mesh/force 1.088 Step Time 33713000 67426.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37138e+03 2.42143e+04 1.78430e+04 1.42757e+02 3.42929e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59561e+04 -1.95292e+03 -2.59239e+05 6.00014e+02 -1.44635e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59737e+04 -8.86613e+04 1.19379e+06 2.99603e+02 1.98519e+02 Constr. rmsd 3.03352e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33713999 vol min/aver 0.368! load imb.: force 12.2% pme mesh/force 1.153 Step Time 33714000 67428.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58444e+03 2.44814e+04 1.81167e+04 1.95033e+02 3.39057e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60070e+04 -2.73154e+03 -2.58229e+05 6.30951e+02 -1.43554e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59789e+04 -8.75752e+04 1.19390e+06 2.99631e+02 -1.75638e+02 Constr. rmsd 3.02123e-06 DD step 33714999 vol min/aver 0.355 load imb.: force 7.1% pme mesh/force 1.097 Step Time 33715000 67430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37201e+03 2.45690e+04 1.80792e+04 1.56623e+02 3.49730e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57538e+04 -2.32065e+03 -2.58152e+05 6.06817e+02 -1.43438e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51886e+04 -8.82498e+04 1.19396e+06 2.95401e+02 4.16740e+02 Constr. rmsd 3.06420e-06 DD step 33715999 vol min/aver 0.366 load imb.: force 9.7% pme mesh/force 1.101 Step Time 33716000 67432.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24597e+03 2.44662e+04 1.78642e+04 2.05767e+02 3.37879e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58111e+04 -2.45063e+03 -2.58272e+05 6.05807e+02 -1.44145e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47037e+04 -8.94410e+04 1.19398e+06 2.92806e+02 1.41598e+02 Constr. rmsd 3.03412e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33716999 vol min/aver 0.347! load imb.: force 10.4% pme mesh/force 1.101 Step Time 33717000 67434.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52384e+03 2.40129e+04 1.79182e+04 1.92315e+02 3.45030e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60907e+04 -2.27341e+03 -2.58948e+05 6.20624e+02 -1.44412e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49198e+04 -8.94922e+04 1.19405e+06 2.93962e+02 -2.30827e+01 Constr. rmsd 2.97664e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33717999 vol min/aver 0.345! load imb.: force 7.5% pme mesh/force 1.102 Step Time 33718000 67436.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41818e+03 2.38676e+04 1.80403e+04 1.75721e+02 3.48675e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61408e+04 -2.17310e+03 -2.59838e+05 6.13196e+02 -1.45268e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53267e+04 -8.99414e+04 1.19416e+06 2.96140e+02 2.85110e+02 Constr. rmsd 3.12334e-06 DD step 33718999 vol min/aver 0.341 load imb.: force 11.9% pme mesh/force 1.120 Step Time 33719000 67438.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53027e+03 2.45757e+04 1.79471e+04 1.69194e+02 3.41975e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59985e+04 -2.94488e+03 -2.58434e+05 6.16161e+02 -1.44122e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53784e+04 -8.87435e+04 1.19409e+06 2.96417e+02 1.35514e+02 Constr. rmsd 2.99256e-06 DD step 33719999 vol min/aver 0.352 load imb.: force 12.2% pme mesh/force 1.070 Step Time 33720000 67440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44515e+03 2.42248e+04 1.79845e+04 2.11644e+02 3.58683e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61236e+04 -1.87261e+03 -2.59520e+05 6.51811e+02 -1.44164e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48839e+04 -8.92803e+04 1.19412e+06 2.93770e+02 3.19720e+02 Constr. rmsd 2.96741e-06 DD step 33720999 vol min/aver 0.349 load imb.: force 10.3% pme mesh/force 1.106 Step Time 33721000 67442.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52107e+03 2.44627e+04 1.79869e+04 1.64173e+02 3.40329e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59908e+04 -2.09782e+03 -2.59507e+05 6.18895e+02 -1.44457e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42369e+04 -9.02198e+04 1.19415e+06 2.90307e+02 -7.00257e+01 Constr. rmsd 2.93573e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33721999 vol min/aver 0.335! load imb.: force 9.5% pme mesh/force 1.103 Step Time 33722000 67444.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42404e+03 2.42377e+04 1.79823e+04 2.19597e+02 3.47180e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61650e+04 -2.31441e+03 -2.58934e+05 6.04477e+02 -1.44143e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53962e+04 -8.87469e+04 1.19410e+06 2.96512e+02 -1.06442e+02 Constr. rmsd 3.04594e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33722999 vol min/aver 0.351! load imb.: force 9.4% pme mesh/force 1.036 Step Time 33723000 67446.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50210e+03 2.41732e+04 1.77938e+04 1.80747e+02 3.41482e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61349e+04 -2.45622e+03 -2.58819e+05 6.53137e+02 -1.44422e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51276e+04 -8.92947e+04 1.19418e+06 2.95074e+02 -7.53924e+01 Constr. rmsd 3.00881e-06 DD step 33723999 vol min/aver 0.346 load imb.: force 9.7% pme mesh/force 1.055 Step Time 33724000 67448.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62541e+03 2.42132e+04 1.79564e+04 1.93282e+02 3.34983e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61044e+04 -2.16244e+03 -2.59217e+05 6.24382e+02 -1.44313e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58248e+04 -8.84882e+04 1.19425e+06 2.98806e+02 -5.66226e+01 Constr. rmsd 3.10663e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33724999 vol min/aver 0.358! load imb.: force 7.9% pme mesh/force 1.078 Step Time 33725000 67450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54981e+03 2.41133e+04 1.80044e+04 1.55650e+02 3.45674e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62097e+04 -2.11565e+03 -2.59015e+05 6.45988e+02 -1.43995e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47232e+04 -8.92722e+04 1.19438e+06 2.92910e+02 2.57965e+02 Constr. rmsd 2.99720e-06 DD step 33725999 vol min/aver 0.360 load imb.: force 8.8% pme mesh/force 1.073 Step Time 33726000 67452.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30375e+03 2.45303e+04 1.79964e+04 1.77993e+02 3.50832e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60676e+04 -2.22337e+03 -2.58934e+05 6.24093e+02 -1.43949e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54424e+04 -8.85062e+04 1.19439e+06 2.96760e+02 1.43766e+01 Constr. rmsd 3.00933e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33726999 vol min/aver 0.359! load imb.: force 8.2% pme mesh/force 1.093 Step Time 33727000 67454.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53984e+03 2.40075e+04 1.79419e+04 1.64633e+02 3.44562e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60213e+04 -2.40834e+03 -2.59391e+05 6.66101e+02 -1.45012e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50681e+04 -8.99440e+04 1.19439e+06 2.94756e+02 8.58556e+01 Constr. rmsd 3.08877e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33727999 vol min/aver 0.373! load imb.: force 11.8% pme mesh/force 1.045 Step Time 33728000 67456.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38102e+03 2.46664e+04 1.79852e+04 1.85054e+02 3.40555e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58673e+04 -2.61957e+03 -2.58479e+05 6.18149e+02 -1.43990e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52903e+04 -8.86995e+04 1.19447e+06 2.95946e+02 1.86170e+01 Constr. rmsd 2.93472e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33728999 vol min/aver 0.374! load imb.: force 12.3% pme mesh/force 1.066 Step Time 33729000 67458.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49135e+03 2.42598e+04 1.80860e+04 1.83959e+02 3.40811e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59280e+04 -2.16544e+03 -2.58817e+05 6.13517e+02 -1.44012e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48422e+04 -8.91693e+04 1.19451e+06 2.93547e+02 -3.66019e+01 Constr. rmsd 3.01672e-06 DD step 33729999 vol min/aver 0.337 load imb.: force 11.3% pme mesh/force 1.120 Step Time 33730000 67460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52781e+03 2.40201e+04 1.78811e+04 1.82515e+02 3.47548e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59334e+04 -2.41282e+03 -2.58786e+05 6.41009e+02 -1.44537e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50639e+04 -8.94735e+04 1.19461e+06 2.94734e+02 -1.76130e+02 Constr. rmsd 3.03403e-06 DD step 33730999 vol min/aver 0.324 load imb.: force 9.8% pme mesh/force 1.082 Step Time 33731000 67462.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66506e+03 2.41069e+04 1.79671e+04 1.72848e+02 3.43596e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60570e+04 -2.20223e+03 -2.59130e+05 5.80266e+02 -1.44347e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47070e+04 -8.96398e+04 1.19470e+06 2.92823e+02 3.98905e+01 Constr. rmsd 3.08336e-06 DD step 33731999 vol min/aver 0.322 load imb.: force 10.5% pme mesh/force 1.078 Step Time 33732000 67464.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50536e+03 2.44912e+04 1.78628e+04 2.07687e+02 3.43806e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58507e+04 -1.96391e+03 -2.59630e+05 6.61956e+02 -1.44576e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54605e+04 -8.91156e+04 1.19476e+06 2.96857e+02 1.82810e+02 Constr. rmsd 2.92899e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33732999 vol min/aver 0.338! load imb.: force 9.2% pme mesh/force 1.125 Step Time 33733000 67466.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54970e+03 2.40071e+04 1.80960e+04 1.48012e+02 3.45265e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62278e+04 -2.22894e+03 -2.59178e+05 6.62507e+02 -1.44264e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51180e+04 -8.91455e+04 1.19483e+06 2.95023e+02 -2.86423e+01 Constr. rmsd 3.01763e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33733999 vol min/aver 0.346! load imb.: force 7.9% pme mesh/force 1.070 Step Time 33734000 67468.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49068e+03 2.39786e+04 1.79618e+04 1.93659e+02 3.44441e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59096e+04 -1.49947e+03 -2.59763e+05 6.68949e+02 -1.44614e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47683e+04 -8.98462e+04 1.19486e+06 2.93152e+02 2.73913e+02 Constr. rmsd 3.10103e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33734999 vol min/aver 0.356! load imb.: force 9.2% pme mesh/force 1.096 Step Time 33735000 67470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41528e+03 2.40938e+04 1.81651e+04 1.99504e+02 3.51087e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60214e+04 -2.29416e+03 -2.59370e+05 6.75858e+02 -1.44583e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46218e+04 -8.99610e+04 1.19477e+06 2.92367e+02 2.23219e+01 Constr. rmsd 2.85385e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33735999 vol min/aver 0.334! load imb.: force 8.9% pme mesh/force 1.086 Step Time 33736000 67472.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26587e+03 2.43871e+04 1.80689e+04 1.55382e+02 3.60555e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63589e+04 -1.92368e+03 -2.59811e+05 6.34558e+02 -1.44259e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51965e+04 -8.90622e+04 1.19488e+06 2.95443e+02 5.44921e+02 Constr. rmsd 3.06599e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33736999 vol min/aver 0.336! load imb.: force 9.8% pme mesh/force 1.083 Step Time 33737000 67474.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40517e+03 2.44017e+04 1.80696e+04 1.83463e+02 3.38783e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59777e+04 -2.20236e+03 -2.58779e+05 6.64941e+02 -1.43891e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57373e+04 -8.81538e+04 1.19476e+06 2.98338e+02 4.28975e+00 Constr. rmsd 3.02013e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33737999 vol min/aver 0.357! load imb.: force 14.1% pme mesh/force 1.043 Step Time 33738000 67476.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30702e+03 2.46512e+04 1.80955e+04 1.85228e+02 3.36267e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58990e+04 -2.23853e+03 -2.58984e+05 5.97868e+02 -1.44124e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52280e+04 -8.88959e+04 1.19476e+06 2.95612e+02 -1.05397e+02 Constr. rmsd 2.96201e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33738999 vol min/aver 0.344! load imb.: force 10.6% pme mesh/force 1.097 Step Time 33739000 67478.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44826e+03 2.44196e+04 1.78718e+04 1.69047e+02 3.34759e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59776e+04 -2.77205e+03 -2.58066e+05 5.94956e+02 -1.44009e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49834e+04 -8.90255e+04 1.19481e+06 2.94303e+02 -2.89299e+02 Constr. rmsd 3.01529e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33739999 vol min/aver 0.349! load imb.: force 8.9% pme mesh/force 1.086 Step Time 33740000 67480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47572e+03 2.42727e+04 1.78687e+04 1.88690e+02 3.34651e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56626e+04 -2.40518e+03 -2.58305e+05 6.45835e+02 -1.44250e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49933e+04 -8.92563e+04 1.19489e+06 2.94356e+02 -6.54218e+01 Constr. rmsd 3.08843e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33740999 vol min/aver 0.357! load imb.: force 11.8% pme mesh/force 1.062 Step Time 33741000 67482.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54060e+03 2.45089e+04 1.81295e+04 2.00359e+02 3.56606e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59652e+04 -2.30878e+03 -2.58571e+05 6.45237e+02 -1.43324e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52095e+04 -8.81145e+04 1.19499e+06 2.95513e+02 3.64631e+02 Constr. rmsd 2.99764e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33741999 vol min/aver 0.358! load imb.: force 11.4% pme mesh/force 1.067 Step Time 33742000 67484.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55163e+03 2.43387e+04 1.80173e+04 1.90213e+02 3.45869e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60493e+04 -2.25880e+03 -2.59033e+05 5.94881e+02 -1.44091e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54277e+04 -8.86637e+04 1.19497e+06 2.96681e+02 -2.13984e+02 Constr. rmsd 3.00250e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33742999 vol min/aver 0.352! load imb.: force 10.0% pme mesh/force 1.062 Step Time 33743000 67486.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71536e+03 2.43153e+04 1.79637e+04 2.23197e+02 3.43863e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60731e+04 -2.68595e+03 -2.57992e+05 6.21727e+02 -1.43327e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56192e+04 -8.77075e+04 1.19517e+06 2.97706e+02 -1.95079e+02 Constr. rmsd 3.04130e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33743999 vol min/aver 0.345! load imb.: force 9.1% pme mesh/force 1.092 Step Time 33744000 67488.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41859e+03 2.42691e+04 1.80874e+04 1.61204e+02 3.47489e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59214e+04 -1.96182e+03 -2.59731e+05 5.91381e+02 -1.44769e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50796e+04 -8.96892e+04 1.19521e+06 2.94818e+02 4.01046e+01 Constr. rmsd 3.04927e-06 DD step 33744999 vol min/aver 0.372 load imb.: force 9.3% pme mesh/force 1.112 Step Time 33745000 67490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43626e+03 2.42175e+04 1.80859e+04 1.84038e+02 3.34064e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56995e+04 -2.90610e+03 -2.58858e+05 6.42703e+02 -1.45158e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53489e+04 -8.98088e+04 1.19521e+06 2.96259e+02 -1.92461e+02 Constr. rmsd 3.03420e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33745999 vol min/aver 0.383! load imb.: force 8.7% pme mesh/force 1.108 Step Time 33746000 67492.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50970e+03 2.44619e+04 1.79869e+04 1.75814e+02 3.46893e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55536e+04 -2.12013e+03 -2.59131e+05 6.21265e+02 -1.44473e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58073e+04 -8.86661e+04 1.19525e+06 2.98713e+02 2.23226e+02 Constr. rmsd 3.20839e-06 DD step 33746999 vol min/aver 0.379 load imb.: force 9.2% pme mesh/force 1.114 Step Time 33747000 67494.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54788e+03 2.42605e+04 1.78999e+04 1.82338e+02 3.36067e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55317e+04 -1.83109e+03 -2.59849e+05 6.07462e+02 -1.45289e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42850e+04 -9.10043e+04 1.19521e+06 2.90565e+02 -2.05525e+02 Constr. rmsd 2.99146e-06 DD step 33747999 vol min/aver 0.351 load imb.: force 9.2% pme mesh/force 1.062 Step Time 33748000 67496.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42348e+03 2.41005e+04 1.80803e+04 2.05563e+02 3.38496e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59511e+04 -1.87630e+03 -2.59886e+05 6.30858e+02 -1.44986e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57433e+04 -8.92423e+04 1.19525e+06 2.98370e+02 -1.22503e+02 Constr. rmsd 3.14992e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33748999 vol min/aver 0.323! load imb.: force 11.0% pme mesh/force 1.142 Step Time 33749000 67498.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46684e+03 2.44466e+04 1.79415e+04 1.76028e+02 3.46394e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58972e+04 -2.31132e+03 -2.59668e+05 6.21619e+02 -1.44965e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47425e+04 -9.02227e+04 1.19520e+06 2.93013e+02 -1.42634e+02 Constr. rmsd 2.98200e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33749999 vol min/aver 0.356! load imb.: force 10.9% pme mesh/force 1.104 Step Time 33750000 67500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46506e+03 2.44579e+04 1.80380e+04 1.90437e+02 3.41647e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58534e+04 -1.67577e+03 -2.60086e+05 6.07297e+02 -1.44733e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51182e+04 -8.96147e+04 1.19523e+06 2.95024e+02 7.28127e+01 Constr. rmsd 2.98752e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33750999 vol min/aver 0.341! load imb.: force 12.4% pme mesh/force 1.049 Step Time 33751000 67502.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.19038e+03 2.40827e+04 1.79568e+04 1.62453e+02 3.48688e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57538e+04 -1.57245e+03 -2.60325e+05 6.47463e+02 -1.45617e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49770e+04 -9.06401e+04 1.19527e+06 2.94268e+02 2.22473e+02 Constr. rmsd 2.98646e-06 DD step 33751999 vol min/aver 0.354 load imb.: force 9.1% pme mesh/force 1.070 Step Time 33752000 67504.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45721e+03 2.41845e+04 1.78747e+04 1.44693e+02 3.43006e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58256e+04 -2.56970e+03 -2.58640e+05 6.49788e+02 -1.44644e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47978e+04 -8.98458e+04 1.19529e+06 2.93309e+02 2.74219e+02 Constr. rmsd 2.90217e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33752999 vol min/aver 0.336! load imb.: force 11.9% pme mesh/force 1.119 Step Time 33753000 67506.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48231e+03 2.45608e+04 1.79526e+04 1.80702e+02 3.30375e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55592e+04 -1.82946e+03 -2.58704e+05 6.36345e+02 -1.43858e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51144e+04 -8.87436e+04 1.19530e+06 2.95004e+02 2.43851e+02 Constr. rmsd 2.97352e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33753999 vol min/aver 0.331! load imb.: force 8.5% pme mesh/force 1.120 Step Time 33754000 67508.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46746e+03 2.42609e+04 1.80923e+04 2.02620e+02 3.45590e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57509e+04 -2.01487e+03 -2.58375e+05 6.22978e+02 -1.43537e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52089e+04 -8.83278e+04 1.19519e+06 2.95510e+02 9.24626e+01 Constr. rmsd 2.97074e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33754999 vol min/aver 0.351! load imb.: force 10.9% pme mesh/force 1.104 Step Time 33755000 67510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46416e+03 2.43142e+04 1.79508e+04 1.60761e+02 3.39326e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57433e+04 -1.97839e+03 -2.58651e+05 6.48285e+02 -1.43955e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50749e+04 -8.88798e+04 1.19519e+06 2.94792e+02 -1.95709e+01 Constr. rmsd 3.02700e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33755999 vol min/aver 0.334! load imb.: force 11.8% pme mesh/force 1.066 Step Time 33756000 67512.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45392e+03 2.42045e+04 1.80367e+04 1.94936e+02 3.43260e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59097e+04 -2.01588e+03 -2.58958e+05 6.43278e+02 -1.44099e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54806e+04 -8.86180e+04 1.19527e+06 2.96964e+02 -8.00350e+00 Constr. rmsd 3.01842e-06 DD step 33756999 vol min/aver 0.343 load imb.: force 9.4% pme mesh/force 1.074 Step Time 33757000 67514.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32519e+03 2.42746e+04 1.77178e+04 1.80498e+02 3.36690e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56521e+04 -2.00656e+03 -2.58835e+05 6.20046e+02 -1.44704e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56994e+04 -8.90051e+04 1.19553e+06 2.98135e+02 3.53353e+01 Constr. rmsd 3.09320e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33757999 vol min/aver 0.335! load imb.: force 10.6% pme mesh/force 1.105 Step Time 33758000 67516.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41385e+03 2.45842e+04 1.79822e+04 2.05963e+02 3.33270e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59012e+04 -2.83717e+03 -2.57800e+05 6.21975e+02 -1.43595e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52119e+04 -8.83831e+04 1.19556e+06 2.95526e+02 -2.25802e+02 Constr. rmsd 3.07021e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33758999 vol min/aver 0.334! load imb.: force 10.6% pme mesh/force 1.101 Step Time 33759000 67518.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36329e+03 2.44582e+04 1.79032e+04 1.52863e+02 3.44351e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58968e+04 -2.53573e+03 -2.58591e+05 6.26104e+02 -1.44282e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52243e+04 -8.90580e+04 1.19551e+06 2.95592e+02 1.19386e+02 Constr. rmsd 3.06454e-06 DD step 33759999 vol min/aver 0.360 load imb.: force 8.2% pme mesh/force 1.145 Step Time 33760000 67520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53734e+03 2.41858e+04 1.78015e+04 2.12443e+02 3.40420e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60904e+04 -1.64876e+03 -2.60124e+05 6.52847e+02 -1.44889e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48169e+04 -9.00717e+04 1.19564e+06 2.93412e+02 3.75334e+02 Constr. rmsd 2.90493e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33760999 vol min/aver 0.332! load imb.: force 8.9% pme mesh/force 1.129 Step Time 33761000 67522.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50793e+03 2.40953e+04 1.79849e+04 1.73273e+02 3.52334e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62498e+04 -2.34876e+03 -2.58923e+05 6.13894e+02 -1.44123e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55248e+04 -8.85981e+04 1.19571e+06 2.97201e+02 5.28999e+02 Constr. rmsd 3.03974e-06 DD step 33761999 vol min/aver 0.338 load imb.: force 10.3% pme mesh/force 1.116 Step Time 33762000 67524.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51900e+03 2.44799e+04 1.77776e+04 1.59905e+02 3.46198e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57753e+04 -2.07643e+03 -2.58399e+05 6.21303e+02 -1.43680e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52779e+04 -8.84024e+04 1.19568e+06 2.95879e+02 -7.23280e+00 Constr. rmsd 2.91087e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33762999 vol min/aver 0.335! load imb.: force 10.1% pme mesh/force 1.105 Step Time 33763000 67526.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53562e+03 2.46858e+04 1.78301e+04 1.81026e+02 3.43558e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57794e+04 -2.78251e+03 -2.57499e+05 6.43665e+02 -1.43191e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59764e+04 -8.72142e+04 1.19577e+06 2.99618e+02 1.89561e+02 Constr. rmsd 3.06738e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33763999 vol min/aver 0.345! load imb.: force 9.9% pme mesh/force 1.068 Step Time 33764000 67528.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58498e+03 2.44625e+04 1.79836e+04 1.95611e+02 3.48645e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60216e+04 -2.62064e+03 -2.58779e+05 6.21513e+02 -1.44044e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54482e+04 -8.85953e+04 1.19568e+06 2.96791e+02 -2.29766e+02 Constr. rmsd 3.04263e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33764999 vol min/aver 0.354! load imb.: force 10.4% pme mesh/force 1.127 Step Time 33765000 67530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44010e+03 2.46194e+04 1.78247e+04 1.99918e+02 3.32896e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57254e+04 -2.41981e+03 -2.58672e+05 6.26469e+02 -1.44327e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54761e+04 -8.88506e+04 1.19573e+06 2.96940e+02 -3.00265e+02 Constr. rmsd 3.03307e-06 DD step 33765999 vol min/aver 0.338 load imb.: force 12.3% pme mesh/force 1.054 Step Time 33766000 67532.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48707e+03 2.43604e+04 1.79170e+04 1.69680e+02 3.50061e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60719e+04 -1.64468e+03 -2.59470e+05 6.03202e+02 -1.44004e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48935e+04 -8.91109e+04 1.19580e+06 2.93821e+02 3.03662e+02 Constr. rmsd 3.09148e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33766999 vol min/aver 0.339! load imb.: force 8.3% pme mesh/force 1.112 Step Time 33767000 67534.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52016e+03 2.42472e+04 1.78457e+04 2.00547e+02 3.39579e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57868e+04 -1.74327e+03 -2.59729e+05 6.25046e+02 -1.44851e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53961e+04 -8.94553e+04 1.19584e+06 2.96512e+02 -3.02570e+02 Constr. rmsd 3.23594e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33767999 vol min/aver 0.325! load imb.: force 11.3% pme mesh/force 1.079 Step Time 33768000 67536.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44695e+03 2.41518e+04 1.79409e+04 2.06168e+02 3.50223e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57824e+04 -2.22194e+03 -2.59178e+05 6.59414e+02 -1.44710e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49656e+04 -8.97441e+04 1.19592e+06 2.94208e+02 1.52514e+02 Constr. rmsd 2.98195e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33768999 vol min/aver 0.349! load imb.: force 8.1% pme mesh/force 1.120 Step Time 33769000 67538.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63606e+03 2.37830e+04 1.78961e+04 1.96526e+02 3.45294e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57492e+04 -2.22978e+03 -2.59111e+05 6.09886e+02 -1.45017e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48226e+04 -9.01944e+04 1.19592e+06 2.93442e+02 -3.01687e+02 Constr. rmsd 2.88544e-06 DD step 33769999 vol min/aver 0.356 load imb.: force 9.8% pme mesh/force 1.140 Step Time 33770000 67540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57279e+03 2.39379e+04 1.77613e+04 1.89733e+02 3.41847e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58820e+04 -2.30170e+03 -2.58909e+05 6.12858e+02 -1.44835e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43933e+04 -9.04421e+04 1.19592e+06 2.91144e+02 -4.72298e+02 Constr. rmsd 3.01664e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33770999 vol min/aver 0.363! load imb.: force 10.4% pme mesh/force 1.104 Step Time 33771000 67542.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51548e+03 2.43380e+04 1.79555e+04 1.79348e+02 3.47577e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59610e+04 -2.21762e+03 -2.59591e+05 6.23138e+02 -1.44761e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57740e+04 -8.89866e+04 1.19606e+06 2.98535e+02 1.78341e+02 Constr. rmsd 3.16793e-06 DD step 33771999 vol min/aver 0.345 load imb.: force 10.5% pme mesh/force 1.116 Step Time 33772000 67544.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65363e+03 2.45330e+04 1.80302e+04 2.14196e+02 3.49271e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57101e+04 -1.97866e+03 -2.58876e+05 6.88928e+02 -1.43532e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58367e+04 -8.76956e+04 1.19612e+06 2.98870e+02 1.17161e+02 Constr. rmsd 2.83247e-06 DD step 33772999 vol min/aver 0.336 load imb.: force 13.0% pme mesh/force 1.091 Step Time 33773000 67546.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69602e+03 2.46656e+04 1.80183e+04 1.84209e+02 3.40636e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56240e+04 -3.17497e+03 -2.57768e+05 6.38008e+02 -1.43711e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54577e+04 -8.82532e+04 1.19607e+06 2.96842e+02 -5.19290e+02 Constr. rmsd 3.12056e-06 DD step 33773999 vol min/aver 0.349 load imb.: force 13.6% pme mesh/force 1.120 Step Time 33774000 67548.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65400e+03 2.45368e+04 1.79949e+04 1.83992e+02 3.39505e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58747e+04 -1.70542e+03 -2.59022e+05 6.45098e+02 -1.43443e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49886e+04 -8.84541e+04 1.19612e+06 2.94330e+02 1.76253e+01 Constr. rmsd 2.87398e-06 DD step 33774999 vol min/aver 0.340 load imb.: force 11.9% pme mesh/force 1.116 Step Time 33775000 67550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51704e+03 2.44583e+04 1.79525e+04 1.82365e+02 3.45567e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59437e+04 -1.42469e+03 -2.59302e+05 6.28361e+02 -1.43588e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51638e+04 -8.84246e+04 1.19609e+06 2.95268e+02 -7.31827e+01 Constr. rmsd 2.97565e-06 DD step 33775999 vol min/aver 0.349 load imb.: force 11.0% pme mesh/force 1.096 Step Time 33776000 67552.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53908e+03 2.47683e+04 1.78665e+04 1.95307e+02 3.44626e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61446e+04 -2.26583e+03 -2.58782e+05 6.29036e+02 -1.43458e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61275e+04 -8.73310e+04 1.19605e+06 3.00427e+02 -2.21989e+02 Constr. rmsd 2.98051e-06 DD step 33776999 vol min/aver 0.362 load imb.: force 9.2% pme mesh/force 1.126 Step Time 33777000 67554.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45602e+03 2.43955e+04 1.80681e+04 1.50183e+02 3.49966e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59641e+04 -2.72263e+03 -2.57886e+05 6.35496e+02 -1.43440e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49999e+04 -8.84398e+04 1.19613e+06 2.94391e+02 1.02004e+02 Constr. rmsd 3.01720e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33777999 vol min/aver 0.365! load imb.: force 11.7% pme mesh/force 1.086 Step Time 33778000 67556.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38104e+03 2.42850e+04 1.78273e+04 1.81626e+02 3.59207e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60714e+04 -2.68000e+03 -2.58236e+05 6.49305e+02 -1.43928e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54081e+04 -8.85200e+04 1.19612e+06 2.96576e+02 -2.65077e+02 Constr. rmsd 3.01778e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33778999 vol min/aver 0.370! load imb.: force 8.6% pme mesh/force 1.113 Step Time 33779000 67558.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60853e+03 2.41850e+04 1.78442e+04 1.75159e+02 3.45764e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61514e+04 -2.20431e+03 -2.58901e+05 6.19349e+02 -1.44064e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51866e+04 -8.88772e+04 1.19626e+06 2.95391e+02 -2.10693e+02 Constr. rmsd 3.08287e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33779999 vol min/aver 0.363! load imb.: force 9.8% pme mesh/force 1.107 Step Time 33780000 67560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56888e+03 2.40074e+04 1.78912e+04 1.62457e+02 3.49831e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59949e+04 -2.68043e+03 -2.58615e+05 6.12600e+02 -1.44560e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61381e+04 -8.84219e+04 1.19617e+06 3.00483e+02 1.52274e+02 Constr. rmsd 3.05682e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33780999 vol min/aver 0.364! load imb.: force 8.7% pme mesh/force 1.116 Step Time 33781000 67562.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48831e+03 2.42005e+04 1.79176e+04 1.77697e+02 3.47047e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60720e+04 -2.29364e+03 -2.58265e+05 6.45365e+02 -1.43587e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50242e+04 -8.85630e+04 1.19647e+06 2.94521e+02 2.58721e+02 Constr. rmsd 2.93616e-06 DD step 33781999 vol min/aver 0.334 load imb.: force 9.5% pme mesh/force 1.109 Step Time 33782000 67564.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35638e+03 2.43176e+04 1.78749e+04 2.02652e+02 3.34781e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60069e+04 -1.52057e+03 -2.59250e+05 6.12357e+02 -1.44052e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55850e+04 -8.84670e+04 1.19639e+06 2.97523e+02 -5.36451e+01 Constr. rmsd 2.96291e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33782999 vol min/aver 0.336! load imb.: force 10.6% pme mesh/force 1.064 Step Time 33783000 67566.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39950e+03 2.42716e+04 1.80679e+04 1.79799e+02 3.51274e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60495e+04 -2.04988e+03 -2.58916e+05 6.32264e+02 -1.43853e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50415e+04 -8.88113e+04 1.19630e+06 2.94614e+02 3.92500e+02 Constr. rmsd 2.95506e-06 DD step 33783999 vol min/aver 0.353 load imb.: force 11.2% pme mesh/force 1.115 Step Time 33784000 67568.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41839e+03 2.44862e+04 1.78571e+04 1.70272e+02 3.35617e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60112e+04 -2.09987e+03 -2.58252e+05 6.13760e+02 -1.43439e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51906e+04 -8.82482e+04 1.19618e+06 2.95412e+02 -2.87001e+02 Constr. rmsd 3.12014e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33784999 vol min/aver 0.336! load imb.: force 10.6% pme mesh/force 1.103 Step Time 33785000 67570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38495e+03 2.40213e+04 1.81174e+04 1.94521e+02 3.45852e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57965e+04 -1.88119e+03 -2.59183e+05 6.22925e+02 -1.44468e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47666e+04 -8.97017e+04 1.19631e+06 2.93142e+02 -6.11589e+01 Constr. rmsd 3.02143e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33785999 vol min/aver 0.353! load imb.: force 10.5% pme mesh/force 1.137 Step Time 33786000 67572.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48549e+03 2.44034e+04 1.80724e+04 2.39584e+02 3.50467e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58631e+04 -2.22384e+03 -2.58752e+05 6.15412e+02 -1.43792e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45210e+04 -8.92708e+04 1.19654e+06 2.91828e+02 -3.71495e+02 Constr. rmsd 2.97297e-06 DD step 33786999 vol min/aver 0.329 load imb.: force 10.9% pme mesh/force 1.112 Step Time 33787000 67574.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61824e+03 2.48606e+04 1.79527e+04 1.76145e+02 3.38663e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56236e+04 -2.68086e+03 -2.57914e+05 6.35913e+02 -1.43341e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55180e+04 -8.78231e+04 1.19644e+06 2.97164e+02 1.03374e+02 Constr. rmsd 3.04910e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33787999 vol min/aver 0.349! load imb.: force 11.9% pme mesh/force 1.087 Step Time 33788000 67576.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52528e+03 2.44980e+04 1.80532e+04 1.83634e+02 3.51856e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56728e+04 -2.36987e+03 -2.58600e+05 6.40062e+02 -1.43878e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55558e+04 -8.83225e+04 1.19652e+06 2.97367e+02 1.28354e+02 Constr. rmsd 3.04382e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33788999 vol min/aver 0.335! load imb.: force 12.6% pme mesh/force 1.096 Step Time 33789000 67578.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62326e+03 2.44258e+04 1.79569e+04 1.73281e+02 3.42201e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60195e+04 -2.38524e+03 -2.58624e+05 5.83931e+02 -1.43805e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47114e+04 -8.90934e+04 1.19651e+06 2.92847e+02 -3.43984e+02 Constr. rmsd 2.87947e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33789999 vol min/aver 0.347! load imb.: force 10.2% pme mesh/force 1.123 Step Time 33790000 67580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42230e+03 2.44838e+04 1.81125e+04 1.85364e+02 3.53519e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59056e+04 -2.09946e+03 -2.58873e+05 6.08043e+02 -1.43720e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52862e+04 -8.84338e+04 1.19665e+06 2.95923e+02 6.31577e+02 Constr. rmsd 3.14723e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33790999 vol min/aver 0.320! load imb.: force 10.3% pme mesh/force 1.061 Step Time 33791000 67582.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64547e+03 2.43098e+04 1.80619e+04 1.70121e+02 3.47193e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58730e+04 -2.25366e+03 -2.58931e+05 6.47861e+02 -1.44004e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54542e+04 -8.85502e+04 1.19672e+06 2.96823e+02 3.97448e+00 Constr. rmsd 2.92076e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33791999 vol min/aver 0.351! load imb.: force 9.4% pme mesh/force 1.094 Step Time 33792000 67584.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71165e+03 2.43178e+04 1.79047e+04 1.48490e+02 3.48683e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59172e+04 -2.20419e+03 -2.58102e+05 6.45833e+02 -1.43174e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57167e+04 -8.74568e+04 1.19677e+06 2.98228e+02 1.02100e+02 Constr. rmsd 2.91952e-06 DD step 33792999 vol min/aver 0.344 load imb.: force 9.2% pme mesh/force 1.135 Step Time 33793000 67586.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42172e+03 2.45167e+04 1.80708e+04 1.78103e+02 3.35949e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58181e+04 -2.85649e+03 -2.57586e+05 5.99027e+02 -1.43479e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51469e+04 -8.83321e+04 1.19682e+06 2.95178e+02 -5.61706e+02 Constr. rmsd 3.04229e-06 DD step 33793999 vol min/aver 0.360 load imb.: force 10.2% pme mesh/force 1.091 Step Time 33794000 67588.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45823e+03 2.45941e+04 1.81660e+04 2.02222e+02 3.46490e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60252e+04 -3.15989e+03 -2.57198e+05 6.46359e+02 -1.42800e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54405e+04 -8.73599e+04 1.19687e+06 2.96749e+02 -1.42600e+02 Constr. rmsd 3.07458e-06 DD step 33794999 vol min/aver 0.344 load imb.: force 10.4% pme mesh/force 1.053 Step Time 33795000 67590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66551e+03 2.45270e+04 1.78775e+04 1.99690e+02 3.50118e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60231e+04 -2.15730e+03 -2.58961e+05 6.29173e+02 -1.43695e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.67475e+04 -8.69473e+04 1.19700e+06 3.03745e+02 -1.20533e+02 Constr. rmsd 3.21003e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33795999 vol min/aver 0.354! load imb.: force 9.0% pme mesh/force 1.074 Step Time 33796000 67592.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56033e+03 2.44112e+04 1.78169e+04 1.69154e+02 3.40520e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57098e+04 -2.37779e+03 -2.58061e+05 6.29296e+02 -1.43737e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58026e+04 -8.79348e+04 1.19698e+06 2.98687e+02 5.07798e+01 Constr. rmsd 3.07127e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33796999 vol min/aver 0.326! load imb.: force 9.7% pme mesh/force 1.076 Step Time 33797000 67594.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52635e+03 2.44825e+04 1.80470e+04 1.63350e+02 3.45385e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61161e+04 -1.90441e+03 -2.60014e+05 6.84920e+02 -1.44444e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56846e+04 -8.87596e+04 1.19712e+06 2.98056e+02 -9.49286e+01 Constr. rmsd 3.01951e-06 DD step 33797999 vol min/aver 0.328 load imb.: force 12.2% pme mesh/force 1.098 Step Time 33798000 67596.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49191e+03 2.41817e+04 1.78497e+04 2.00165e+02 3.42576e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56336e+04 -2.94150e+03 -2.57674e+05 6.29318e+02 -1.44203e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52378e+04 -8.89652e+04 1.19708e+06 2.95664e+02 -9.09987e+01 Constr. rmsd 3.06152e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33798999 vol min/aver 0.340! load imb.: force 13.6% pme mesh/force 1.044 Step Time 33799000 67598.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39720e+03 2.41449e+04 1.80556e+04 1.72444e+02 3.49318e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55121e+04 -2.20780e+03 -2.59085e+05 6.13036e+02 -1.44905e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44395e+04 -9.04651e+04 1.19705e+06 2.91392e+02 1.44085e+02 Constr. rmsd 2.83537e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33799999 vol min/aver 0.375! load imb.: force 9.0% pme mesh/force 1.079 Step Time 33800000 67600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57618e+03 2.40214e+04 1.80948e+04 2.03549e+02 3.50928e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59902e+04 -2.30054e+03 -2.59093e+05 6.16491e+02 -1.44381e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59721e+04 -8.84092e+04 1.19726e+06 2.99595e+02 1.21879e+02 Constr. rmsd 3.02377e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33800999 vol min/aver 0.360! load imb.: force 11.7% pme mesh/force 1.039 Step Time 33801000 67602.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63301e+03 2.44855e+04 1.79511e+04 1.98794e+02 3.43349e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60686e+04 -2.91382e+03 -2.58152e+05 6.20248e+02 -1.43675e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58326e+04 -8.78426e+04 1.19722e+06 2.98848e+02 -3.35109e+02 Constr. rmsd 2.95996e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33801999 vol min/aver 0.345! load imb.: force 11.8% pme mesh/force 1.077 Step Time 33802000 67604.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49976e+03 2.41190e+04 1.80626e+04 1.97876e+02 3.37992e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59327e+04 -2.45760e+03 -2.58581e+05 6.08026e+02 -1.44239e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47348e+04 -8.95039e+04 1.19728e+06 2.92972e+02 -3.46355e+02 Constr. rmsd 2.93268e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33802999 vol min/aver 0.374! load imb.: force 8.5% pme mesh/force 1.080 Step Time 33803000 67606.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31115e+03 2.42635e+04 1.79629e+04 1.89040e+02 3.44605e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59846e+04 -2.22362e+03 -2.59374e+05 5.95913e+02 -1.44845e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55002e+04 -8.93447e+04 1.19735e+06 2.97069e+02 2.04026e+02 Constr. rmsd 3.06647e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33803999 vol min/aver 0.389! load imb.: force 9.9% pme mesh/force 1.088 Step Time 33804000 67608.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51362e+03 2.43975e+04 1.80803e+04 2.07208e+02 3.37555e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55075e+04 -2.52338e+03 -2.58611e+05 5.80829e+02 -1.44472e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47233e+04 -8.97488e+04 1.19750e+06 2.92911e+02 2.48429e+01 Constr. rmsd 3.02837e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33804999 vol min/aver 0.374! load imb.: force 10.0% pme mesh/force 1.077 Step Time 33805000 67610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56515e+03 2.42531e+04 1.79740e+04 1.82557e+02 3.45474e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59377e+04 -2.07714e+03 -2.59154e+05 6.20708e+02 -1.44243e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52031e+04 -8.90404e+04 1.19743e+06 2.95479e+02 2.15477e+02 Constr. rmsd 3.12157e-06 DD step 33805999 vol min/aver 0.363 load imb.: force 11.8% pme mesh/force 1.023 Step Time 33806000 67612.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56151e+03 2.43189e+04 1.79703e+04 2.04703e+02 3.49653e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59661e+04 -2.84889e+03 -2.58747e+05 5.96275e+02 -1.44482e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49548e+04 -8.95273e+04 1.19739e+06 2.94149e+02 2.33591e+02 Constr. rmsd 2.96037e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33806999 vol min/aver 0.358! load imb.: force 12.0% pme mesh/force 1.033 Step Time 33807000 67614.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42986e+03 2.43809e+04 1.79932e+04 1.86152e+02 3.50564e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59010e+04 -2.37691e+03 -2.59305e+05 6.42314e+02 -1.44643e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53217e+04 -8.93214e+04 1.19760e+06 2.96114e+02 2.60064e+02 Constr. rmsd 3.06184e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33807999 vol min/aver 0.356! load imb.: force 11.6% pme mesh/force 1.055 Step Time 33808000 67616.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50273e+03 2.45028e+04 1.79942e+04 2.06128e+02 3.43001e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57725e+04 -2.33423e+03 -2.59267e+05 6.24881e+02 -1.44568e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56348e+04 -8.89335e+04 1.19754e+06 2.97789e+02 1.18715e+02 Constr. rmsd 2.91563e-06 DD step 33808999 vol min/aver 0.336 load imb.: force 17.3% pme mesh/force 1.057 Step Time 33809000 67618.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47380e+03 2.43278e+04 1.81709e+04 1.92940e+02 3.39922e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58324e+04 -2.47942e+03 -2.58598e+05 6.02284e+02 -1.44079e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51983e+04 -8.88803e+04 1.19748e+06 2.95453e+02 -8.05790e+01 Constr. rmsd 2.96588e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33809999 vol min/aver 0.349! load imb.: force 11.5% pme mesh/force 1.065 Step Time 33810000 67620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52305e+03 2.45555e+04 1.79457e+04 1.81649e+02 3.46437e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58374e+04 -2.07422e+03 -2.58016e+05 5.96721e+02 -1.42986e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50654e+04 -8.79208e+04 1.19742e+06 2.94742e+02 1.40687e+02 Constr. rmsd 3.04069e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33810999 vol min/aver 0.340! load imb.: force 9.9% pme mesh/force 1.099 Step Time 33811000 67622.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56826e+03 2.47241e+04 1.80722e+04 2.14854e+02 3.34762e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56165e+04 -1.88810e+03 -2.58444e+05 6.77300e+02 -1.43112e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51517e+04 -8.79600e+04 1.19741e+06 2.95203e+02 -2.36613e+02 Constr. rmsd 3.00655e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33811999 vol min/aver 0.341! load imb.: force 12.1% pme mesh/force 1.067 Step Time 33812000 67624.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28342e+03 2.44146e+04 1.83135e+04 1.59938e+02 3.43000e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57172e+04 -2.27604e+03 -2.58372e+05 6.30261e+02 -1.43700e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52061e+04 -8.84934e+04 1.19746e+06 2.95495e+02 2.42804e+02 Constr. rmsd 2.96516e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33812999 vol min/aver 0.319! load imb.: force 12.8% pme mesh/force 1.086 Step Time 33813000 67626.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46887e+03 2.44380e+04 1.80101e+04 1.81181e+02 3.44738e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60101e+04 -1.63662e+03 -2.59014e+05 6.35518e+02 -1.43459e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56578e+04 -8.78013e+04 1.19754e+06 2.97913e+02 3.90518e+02 Constr. rmsd 2.96910e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33813999 vol min/aver 0.314! load imb.: force 11.5% pme mesh/force 1.084 Step Time 33814000 67628.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39638e+03 2.40115e+04 1.82849e+04 1.96788e+02 3.46838e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59371e+04 -2.08382e+03 -2.59060e+05 6.33053e+02 -1.44215e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58305e+04 -8.83849e+04 1.19750e+06 2.98837e+02 1.47625e+02 Constr. rmsd 3.11605e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33814999 vol min/aver 0.337! load imb.: force 9.2% pme mesh/force 1.096 Step Time 33815000 67630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47600e+03 2.42857e+04 1.81063e+04 1.81846e+02 3.37348e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58752e+04 -2.57133e+03 -2.58220e+05 6.30755e+02 -1.43862e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47061e+04 -8.91564e+04 1.19755e+06 2.92818e+02 -4.92031e+02 Constr. rmsd 2.96280e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33815999 vol min/aver 0.344! load imb.: force 10.3% pme mesh/force 1.079 Step Time 33816000 67632.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59111e+03 2.42958e+04 1.82336e+04 1.54956e+02 3.55506e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57999e+04 -2.55834e+03 -2.57876e+05 6.38865e+02 -1.43165e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54401e+04 -8.77253e+04 1.19757e+06 2.96747e+02 -2.26829e+01 Constr. rmsd 2.97367e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33816999 vol min/aver 0.320! load imb.: force 12.6% pme mesh/force 1.082 Step Time 33817000 67634.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52138e+03 2.39402e+04 1.81337e+04 2.06013e+02 3.41976e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60811e+04 -2.32898e+03 -2.58737e+05 6.02414e+02 -1.44161e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55509e+04 -8.86102e+04 1.19766e+06 2.97341e+02 -2.46217e+02 Constr. rmsd 3.09995e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33817999 vol min/aver 0.343! load imb.: force 11.4% pme mesh/force 1.068 Step Time 33818000 67636.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48802e+03 2.45935e+04 1.81224e+04 1.78846e+02 3.49227e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60097e+04 -1.67365e+03 -2.59697e+05 6.25544e+02 -1.43860e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57143e+04 -8.81460e+04 1.19781e+06 2.98215e+02 2.81577e+02 Constr. rmsd 2.92488e-06 DD step 33818999 vol min/aver 0.321 load imb.: force 10.7% pme mesh/force 1.079 Step Time 33819000 67638.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59120e+03 2.43211e+04 1.79632e+04 1.81261e+02 3.37409e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57279e+04 -1.88091e+03 -2.58760e+05 6.19298e+02 -1.43862e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59183e+04 -8.79442e+04 1.19772e+06 2.99307e+02 1.04647e+01 Constr. rmsd 3.17449e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33819999 vol min/aver 0.333! load imb.: force 9.6% pme mesh/force 1.083 Step Time 33820000 67640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63944e+03 2.44730e+04 1.80281e+04 2.28091e+02 3.41387e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57541e+04 -2.19432e+03 -2.58349e+05 6.21482e+02 -1.43385e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63516e+04 -8.70337e+04 1.19782e+06 3.01626e+02 -1.76498e+02 Constr. rmsd 3.09229e-06 DD step 33820999 vol min/aver 0.351 load imb.: force 9.7% pme mesh/force 1.081 Step Time 33821000 67642.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58043e+03 2.44294e+04 1.80929e+04 1.72995e+02 3.36773e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57143e+04 -2.40658e+03 -2.58631e+05 6.24724e+02 -1.44055e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59748e+04 -8.80805e+04 1.19794e+06 2.99609e+02 -1.39876e+02 Constr. rmsd 3.06370e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33821999 vol min/aver 0.349! load imb.: force 13.5% pme mesh/force 1.050 Step Time 33822000 67644.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38540e+03 2.50690e+04 1.81524e+04 1.89169e+02 3.59273e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61942e+04 -1.96660e+03 -2.59189e+05 6.34852e+02 -1.42937e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56051e+04 -8.73323e+04 1.19814e+06 2.97630e+02 2.71108e+02 Constr. rmsd 3.00337e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33822999 vol min/aver 0.369! load imb.: force 10.7% pme mesh/force 1.112 Step Time 33823000 67646.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67424e+03 2.46775e+04 1.79004e+04 1.59255e+02 3.38535e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58468e+04 -2.41816e+03 -2.58930e+05 6.83799e+02 -1.44021e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52692e+04 -8.87518e+04 1.19817e+06 2.95833e+02 1.29885e+02 Constr. rmsd 2.97872e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33823999 vol min/aver 0.347! load imb.: force 9.7% pme mesh/force 1.103 Step Time 33824000 67648.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39694e+03 2.42756e+04 1.76903e+04 1.60634e+02 3.38058e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60024e+04 -1.71351e+03 -2.59994e+05 6.09014e+02 -1.45192e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49400e+04 -9.02520e+04 1.19810e+06 2.94070e+02 9.13827e+01 Constr. rmsd 3.02954e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33824999 vol min/aver 0.333! load imb.: force 11.7% pme mesh/force 1.065 Step Time 33825000 67650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53602e+03 2.44091e+04 1.77815e+04 2.12489e+02 3.39435e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61164e+04 -2.10882e+03 -2.59577e+05 6.39231e+02 -1.44597e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58187e+04 -8.87783e+04 1.19810e+06 2.98774e+02 -3.55755e+01 Constr. rmsd 2.93966e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33825999 vol min/aver 0.351! load imb.: force 10.3% pme mesh/force 1.044 Step Time 33826000 67652.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54946e+03 2.44011e+04 1.78278e+04 1.57351e+02 3.39084e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59785e+04 -2.34708e+03 -2.59033e+05 6.26968e+02 -1.44448e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56842e+04 -8.87634e+04 1.19814e+06 2.98054e+02 -5.46286e+01 Constr. rmsd 3.02206e-06 DD step 33826999 vol min/aver 0.354 load imb.: force 8.8% pme mesh/force 1.083 Step Time 33827000 67654.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38677e+03 2.47085e+04 1.78927e+04 1.72012e+02 3.45307e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59303e+04 -1.91939e+03 -2.59274e+05 6.03032e+02 -1.44047e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60006e+04 -8.80469e+04 1.19823e+06 2.99747e+02 7.73899e+02 Constr. rmsd 2.97051e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33827999 vol min/aver 0.352! load imb.: force 9.0% pme mesh/force 1.100 Step Time 33828000 67656.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57790e+03 2.45740e+04 1.76922e+04 1.74328e+02 3.42793e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59850e+04 -2.46330e+03 -2.58457e+05 6.36039e+02 -1.43853e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55110e+04 -8.83416e+04 1.19810e+06 2.97127e+02 -6.70531e+01 Constr. rmsd 2.94997e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33828999 vol min/aver 0.354! load imb.: force 14.5% pme mesh/force 1.095 Step Time 33829000 67658.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43915e+03 2.47282e+04 1.82621e+04 1.63738e+02 3.45944e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58608e+04 -1.67520e+03 -2.59371e+05 6.20570e+02 -1.43512e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49006e+04 -8.86114e+04 1.19831e+06 2.93860e+02 7.04885e+01 Constr. rmsd 2.98700e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33829999 vol min/aver 0.349! load imb.: force 11.8% pme mesh/force 1.084 Step Time 33830000 67660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69536e+03 2.47392e+04 1.79508e+04 1.92530e+02 3.35380e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58194e+04 -1.80283e+03 -2.59185e+05 6.48617e+02 -1.43588e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44226e+04 -8.91651e+04 1.19818e+06 2.91301e+02 -3.58848e+02 Constr. rmsd 3.00255e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33830999 vol min/aver 0.361! load imb.: force 13.2% pme mesh/force 1.064 Step Time 33831000 67662.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43319e+03 2.43998e+04 1.80287e+04 1.69339e+02 3.39018e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59145e+04 -2.37883e+03 -2.58826e+05 6.15530e+02 -1.44254e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51452e+04 -8.91087e+04 1.19828e+06 2.95169e+02 -3.25132e+02 Constr. rmsd 3.12996e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33831999 vol min/aver 0.357! load imb.: force 10.3% pme mesh/force 1.067 Step Time 33832000 67664.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37997e+03 2.46086e+04 1.78381e+04 1.99222e+02 3.36764e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59124e+04 -2.38195e+03 -2.59727e+05 6.55706e+02 -1.45147e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54704e+04 -8.96766e+04 1.19828e+06 2.96909e+02 -2.59760e+02 Constr. rmsd 2.83298e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33832999 vol min/aver 0.347! load imb.: force 9.5% pme mesh/force 1.089 Step Time 33833000 67666.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44882e+03 2.45015e+04 1.79519e+04 1.93823e+02 3.44795e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59485e+04 -2.19236e+03 -2.59224e+05 6.02554e+02 -1.44321e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49692e+04 -8.93517e+04 1.19847e+06 2.94227e+02 -1.16793e+02 Constr. rmsd 3.03032e-06 DD step 33833999 vol min/aver 0.340 load imb.: force 9.4% pme mesh/force 1.121 Step Time 33834000 67668.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66223e+03 2.45945e+04 1.77942e+04 1.77857e+02 3.41697e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58446e+04 -2.03340e+03 -2.59635e+05 6.36785e+02 -1.44541e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55765e+04 -8.89648e+04 1.19870e+06 2.97477e+02 6.04239e+01 Constr. rmsd 3.06074e-06 DD step 33834999 vol min/aver 0.326 load imb.: force 14.0% pme mesh/force 1.095 Step Time 33835000 67670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56857e+03 2.43560e+04 1.79739e+04 1.73845e+02 3.39948e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57592e+04 -1.55943e+03 -2.60378e+05 5.88763e+02 -1.45117e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53229e+04 -8.97944e+04 1.19868e+06 2.96120e+02 -2.60353e+01 Constr. rmsd 2.89176e-06 DD step 33835999 vol min/aver 0.341 load imb.: force 9.4% pme mesh/force 1.081 Step Time 33836000 67672.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42925e+03 2.41669e+04 1.79789e+04 1.63709e+02 3.53440e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59533e+04 -1.52898e+03 -2.60235e+05 6.15974e+02 -1.44921e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48928e+04 -9.00286e+04 1.19869e+06 2.93818e+02 2.26454e+02 Constr. rmsd 2.89065e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33836999 vol min/aver 0.357! load imb.: force 10.9% pme mesh/force 1.113 Step Time 33837000 67674.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47433e+03 2.43357e+04 1.79362e+04 1.86895e+02 3.44870e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57473e+04 -2.10444e+03 -2.59535e+05 6.27573e+02 -1.44883e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47735e+04 -9.01097e+04 1.19861e+06 2.93179e+02 -3.49066e+02 Constr. rmsd 2.99988e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33837999 vol min/aver 0.341! load imb.: force 8.9% pme mesh/force 1.078 Step Time 33838000 67676.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34517e+03 2.41997e+04 1.80663e+04 1.53690e+02 3.49532e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58631e+04 -1.97180e+03 -2.59632e+05 5.94258e+02 -1.44886e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53095e+04 -8.95765e+04 1.19848e+06 2.96048e+02 1.38569e+02 Constr. rmsd 2.99314e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33838999 vol min/aver 0.342! load imb.: force 11.5% pme mesh/force 1.063 Step Time 33839000 67678.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50203e+03 2.44311e+04 1.82546e+04 1.48323e+02 3.44391e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56100e+04 -2.32138e+03 -2.58756e+05 6.19280e+02 -1.44068e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51886e+04 -8.88796e+04 1.19853e+06 2.95401e+02 9.33737e+01 Constr. rmsd 2.97209e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33839999 vol min/aver 0.336! load imb.: force 10.7% pme mesh/force 1.057 Step Time 33840000 67680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48050e+03 2.44187e+04 1.79139e+04 1.63225e+02 3.43523e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55865e+04 -1.92772e+03 -2.59118e+05 6.09621e+02 -1.44438e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45535e+04 -8.98850e+04 1.19855e+06 2.92002e+02 1.81405e+02 Constr. rmsd 2.98620e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33840999 vol min/aver 0.350! load imb.: force 9.4% pme mesh/force 1.065 Step Time 33841000 67682.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61968e+03 2.44392e+04 1.79877e+04 1.84354e+02 3.36489e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56025e+04 -1.77819e+03 -2.59443e+05 6.34390e+02 -1.44388e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52419e+04 -8.91464e+04 1.19873e+06 2.95686e+02 -2.53557e+02 Constr. rmsd 3.03037e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33841999 vol min/aver 0.335! load imb.: force 10.3% pme mesh/force 1.056 Step Time 33842000 67684.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48073e+03 2.40335e+04 1.79289e+04 2.07026e+02 3.42938e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58448e+04 -2.00911e+03 -2.60085e+05 6.16363e+02 -1.45553e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55219e+04 -9.00313e+04 1.19873e+06 2.97185e+02 -2.46199e+02 Constr. rmsd 2.95392e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33842999 vol min/aver 0.322! load imb.: force 8.5% pme mesh/force 1.083 Step Time 33843000 67686.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61451e+03 2.44742e+04 1.81373e+04 1.83487e+02 3.43703e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57860e+04 -2.24922e+03 -2.59221e+05 6.42559e+02 -1.44195e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53230e+04 -8.88724e+04 1.19880e+06 2.96121e+02 -2.73784e+02 Constr. rmsd 3.12896e-06 DD step 33843999 vol min/aver 0.331 load imb.: force 13.4% pme mesh/force 1.090 Step Time 33844000 67688.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.73602e+03 2.44628e+04 1.79738e+04 1.80751e+02 3.39461e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56425e+04 -2.21097e+03 -2.58991e+05 6.47991e+02 -1.44164e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52844e+04 -8.88792e+04 1.19876e+06 2.95914e+02 -7.16914e+01 Constr. rmsd 3.08532e-06 DD step 33844999 vol min/aver 0.349 load imb.: force 9.9% pme mesh/force 1.077 Step Time 33845000 67690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30971e+03 2.44183e+04 1.80350e+04 1.95810e+02 3.45429e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58160e+04 -2.27273e+03 -2.59225e+05 5.80797e+02 -1.44687e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50947e+04 -8.95927e+04 1.19879e+06 2.94899e+02 1.48583e+02 Constr. rmsd 2.99510e-06 DD step 33845999 vol min/aver 0.340 load imb.: force 11.7% pme mesh/force 1.106 Step Time 33846000 67692.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45784e+03 2.47234e+04 1.80750e+04 2.08815e+02 3.55358e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59207e+04 -2.18346e+03 -2.58828e+05 6.32458e+02 -1.43440e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55254e+04 -8.79144e+04 1.19879e+06 2.97204e+02 1.02405e+02 Constr. rmsd 2.95872e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33846999 vol min/aver 0.339! load imb.: force 10.3% pme mesh/force 1.047 Step Time 33847000 67694.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56398e+03 2.44153e+04 1.79261e+04 2.47130e+02 3.47641e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56986e+04 -1.78755e+03 -2.59060e+05 6.50927e+02 -1.43869e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54807e+04 -8.83884e+04 1.19883e+06 2.96965e+02 1.24650e+02 Constr. rmsd 2.82091e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33847999 vol min/aver 0.321! load imb.: force 10.3% pme mesh/force 1.081 Step Time 33848000 67696.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50985e+03 2.43107e+04 1.78431e+04 1.59204e+02 3.47437e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59932e+04 -2.15146e+03 -2.59112e+05 6.43629e+02 -1.44329e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54009e+04 -8.89282e+04 1.19884e+06 2.96537e+02 1.11969e+02 Constr. rmsd 2.96640e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33848999 vol min/aver 0.344! load imb.: force 8.7% pme mesh/force 1.088 Step Time 33849000 67698.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48650e+03 2.44647e+04 1.81623e+04 1.69697e+02 3.40506e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58269e+04 -1.65638e+03 -2.59809e+05 6.43225e+02 -1.44307e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51562e+04 -8.91505e+04 1.19893e+06 2.95228e+02 6.23471e+02 Constr. rmsd 3.05242e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33849999 vol min/aver 0.359! load imb.: force 14.0% pme mesh/force 1.056 Step Time 33850000 67700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31034e+03 2.44411e+04 1.80397e+04 2.23110e+02 3.48865e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60128e+04 -2.10778e+03 -2.59022e+05 6.37847e+02 -1.43976e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48189e+04 -8.91575e+04 1.19899e+06 2.93422e+02 4.90850e+02 Constr. rmsd 3.09121e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33850999 vol min/aver 0.379! load imb.: force 9.6% pme mesh/force 1.074 Step Time 33851000 67702.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36178e+03 2.44630e+04 1.80165e+04 2.03423e+02 3.39545e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58532e+04 -2.80184e+03 -2.58208e+05 6.41211e+02 -1.44075e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55828e+04 -8.84925e+04 1.19895e+06 2.97511e+02 3.62915e+01 Constr. rmsd 3.13968e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33851999 vol min/aver 0.370! load imb.: force 9.2% pme mesh/force 1.057 Step Time 33852000 67704.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36467e+03 2.43174e+04 1.79955e+04 1.57004e+02 3.49965e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57910e+04 -1.84975e+03 -2.59238e+05 6.01704e+02 -1.44360e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53372e+04 -8.90231e+04 1.19901e+06 2.96197e+02 4.96144e+02 Constr. rmsd 3.03570e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33852999 vol min/aver 0.356! load imb.: force 10.1% pme mesh/force 1.054 Step Time 33853000 67706.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54621e+03 2.44106e+04 1.80462e+04 1.81979e+02 3.41160e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55610e+04 -1.44735e+03 -2.59202e+05 6.24288e+02 -1.43868e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54922e+04 -8.83757e+04 1.19907e+06 2.97026e+02 2.15866e+02 Constr. rmsd 3.01629e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33853999 vol min/aver 0.351! load imb.: force 14.2% pme mesh/force 1.143 Step Time 33854000 67708.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44464e+03 2.45019e+04 1.81345e+04 1.74170e+02 3.41396e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57578e+04 -1.83155e+03 -2.58930e+05 6.13485e+02 -1.43721e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48846e+04 -8.88361e+04 1.19916e+06 2.93774e+02 2.21498e+02 Constr. rmsd 3.07409e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33854999 vol min/aver 0.339! load imb.: force 10.7% pme mesh/force 1.115 Step Time 33855000 67710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40930e+03 2.43036e+04 1.81696e+04 1.95806e+02 3.51680e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59295e+04 -2.36715e+03 -2.58216e+05 6.49095e+02 -1.43409e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51436e+04 -8.82656e+04 1.19922e+06 2.95160e+02 2.75092e+02 Constr. rmsd 2.97900e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33855999 vol min/aver 0.348! load imb.: force 10.8% pme mesh/force 1.112 Step Time 33856000 67712.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60561e+03 2.42163e+04 1.80412e+04 1.80621e+02 3.37223e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55998e+04 -2.71269e+03 -2.58241e+05 6.33280e+02 -1.44305e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48652e+04 -8.94394e+04 1.19912e+06 2.93670e+02 -3.25021e+02 Constr. rmsd 3.00257e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33856999 vol min/aver 0.357! load imb.: force 14.2% pme mesh/force 1.128 Step Time 33857000 67714.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56207e+03 2.41049e+04 1.80131e+04 2.41392e+02 3.39226e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57863e+04 -1.84480e+03 -2.59947e+05 6.23654e+02 -1.45068e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51644e+04 -8.99036e+04 1.19922e+06 2.95272e+02 -1.28454e+02 Constr. rmsd 3.04184e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33857999 vol min/aver 0.327! load imb.: force 11.5% pme mesh/force 1.091 Step Time 33858000 67716.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38316e+03 2.44634e+04 1.80242e+04 1.83459e+02 3.42869e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59552e+04 -2.02209e+03 -2.60063e+05 6.20909e+02 -1.45026e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55253e+04 -8.95007e+04 1.19922e+06 2.97203e+02 -1.78831e+02 Constr. rmsd 3.01971e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33858999 vol min/aver 0.313! load imb.: force 12.1% pme mesh/force 1.096 Step Time 33859000 67718.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28905e+03 2.44050e+04 1.80925e+04 1.88720e+02 3.42262e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60100e+04 -2.14791e+03 -2.59393e+05 6.31435e+02 -1.44502e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48975e+04 -8.96046e+04 1.19938e+06 2.93843e+02 -2.29891e+02 Constr. rmsd 2.89946e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33859999 vol min/aver 0.317! load imb.: force 8.1% pme mesh/force 1.092 Step Time 33860000 67720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45154e+03 2.41328e+04 1.80762e+04 1.86314e+02 3.50520e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58624e+04 -2.16768e+03 -2.59314e+05 6.59351e+02 -1.44607e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53040e+04 -8.93035e+04 1.19935e+06 2.96019e+02 1.71758e+02 Constr. rmsd 3.05492e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33860999 vol min/aver 0.310! load imb.: force 9.3% pme mesh/force 1.142 Step Time 33861000 67722.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61786e+03 2.46238e+04 1.79798e+04 1.90952e+02 3.38413e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56507e+04 -2.25667e+03 -2.58972e+05 6.43148e+02 -1.44139e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56744e+04 -8.84642e+04 1.19935e+06 2.98001e+02 -2.78852e+02 Constr. rmsd 3.09498e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33861999 vol min/aver 0.320! load imb.: force 10.7% pme mesh/force 1.064 Step Time 33862000 67724.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43245e+03 2.46768e+04 1.80252e+04 1.57625e+02 3.57555e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58531e+04 -2.93550e+03 -2.58236e+05 6.71320e+02 -1.43780e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58190e+04 -8.79608e+04 1.19947e+06 2.98776e+02 2.35933e+02 Constr. rmsd 3.10744e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33862999 vol min/aver 0.320! load imb.: force 11.5% pme mesh/force 1.060 Step Time 33863000 67726.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51016e+03 2.41575e+04 1.80647e+04 1.68859e+02 3.37986e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59120e+04 -2.32665e+03 -2.58638e+05 6.06596e+02 -1.44165e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49813e+04 -8.91837e+04 1.19932e+06 2.94292e+02 -3.12445e+02 Constr. rmsd 2.96878e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33863999 vol min/aver 0.336! load imb.: force 8.6% pme mesh/force 1.089 Step Time 33864000 67728.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45987e+03 2.47651e+04 1.80217e+04 1.69559e+02 3.42978e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57617e+04 -2.27350e+03 -2.58547e+05 6.05973e+02 -1.43606e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53857e+04 -8.82206e+04 1.19928e+06 2.96456e+02 3.20092e+02 Constr. rmsd 2.94861e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33864999 vol min/aver 0.345! load imb.: force 10.7% pme mesh/force 1.071 Step Time 33865000 67730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44165e+03 2.45402e+04 1.81035e+04 1.86300e+02 3.45271e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59183e+04 -2.44741e+03 -2.58379e+05 6.03851e+02 -1.43580e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60355e+04 -8.75448e+04 1.19949e+06 2.99934e+02 3.69187e+02 Constr. rmsd 3.06320e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33865999 vol min/aver 0.352! load imb.: force 8.5% pme mesh/force 1.092 Step Time 33866000 67732.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50491e+03 2.46904e+04 1.80948e+04 2.10277e+02 3.46319e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58634e+04 -2.64676e+03 -2.57790e+05 5.95972e+02 -1.43014e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57134e+04 -8.73001e+04 1.19947e+06 2.98210e+02 -8.03034e+01 Constr. rmsd 2.99923e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33866999 vol min/aver 0.357! load imb.: force 10.1% pme mesh/force 1.123 Step Time 33867000 67734.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52621e+03 2.43754e+04 1.80495e+04 1.73237e+02 3.47609e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59476e+04 -1.89609e+03 -2.58336e+05 6.00101e+02 -1.43084e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52669e+04 -8.78173e+04 1.19944e+06 2.95820e+02 1.70631e+02 Constr. rmsd 2.95293e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33867999 vol min/aver 0.345! load imb.: force 10.8% pme mesh/force 1.082 Step Time 33868000 67736.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48474e+03 2.48388e+04 1.81212e+04 1.74553e+02 3.47221e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60144e+04 -2.57533e+03 -2.57297e+05 6.36812e+02 -1.42130e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57960e+04 -8.63341e+04 1.19950e+06 2.98652e+02 -4.44247e+02 Constr. rmsd 3.04469e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33868999 vol min/aver 0.332! load imb.: force 14.0% pme mesh/force 1.062 Step Time 33869000 67738.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49722e+03 2.44378e+04 1.81015e+04 1.78449e+02 3.46821e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58184e+04 -2.53308e+03 -2.57835e+05 6.56332e+02 -1.43210e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59140e+04 -8.72964e+04 1.19949e+06 2.99284e+02 -7.41417e+01 Constr. rmsd 2.93154e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33869999 vol min/aver 0.354! load imb.: force 10.1% pme mesh/force 1.068 Step Time 33870000 67740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51887e+03 2.47628e+04 1.79876e+04 1.92176e+02 3.46325e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56077e+04 -1.77733e+03 -2.58522e+05 6.18772e+02 -1.43148e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57845e+04 -8.73636e+04 1.19952e+06 2.98591e+02 2.12119e+02 Constr. rmsd 3.04049e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33870999 vol min/aver 0.347! load imb.: force 11.3% pme mesh/force 1.134 Step Time 33871000 67742.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51780e+03 2.48069e+04 1.80800e+04 1.95342e+02 3.35012e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56630e+04 -2.30499e+03 -2.58480e+05 6.26357e+02 -1.43546e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52304e+04 -8.83155e+04 1.19963e+06 2.95625e+02 1.36689e+02 Constr. rmsd 3.02521e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33871999 vol min/aver 0.360! load imb.: force 13.3% pme mesh/force 1.092 Step Time 33872000 67744.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53351e+03 2.40109e+04 1.80644e+04 1.49296e+02 3.48664e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58189e+04 -2.50896e+03 -2.58586e+05 6.07844e+02 -1.44424e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52163e+04 -8.92073e+04 1.19968e+06 2.95549e+02 1.21328e+01 Constr. rmsd 3.00007e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33872999 vol min/aver 0.355! load imb.: force 14.4% pme mesh/force 1.041 Step Time 33873000 67746.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62877e+03 2.43431e+04 1.81099e+04 1.68413e+02 3.44892e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60883e+04 -2.26338e+03 -2.59246e+05 5.99369e+02 -1.44123e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55939e+04 -8.85287e+04 1.19973e+06 2.97570e+02 -1.33558e+02 Constr. rmsd 3.07104e-06 DD step 33873999 vol min/aver 0.358 load imb.: force 10.1% pme mesh/force 1.104 Step Time 33874000 67748.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50006e+03 2.41357e+04 1.79086e+04 1.72397e+02 3.46893e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60525e+04 -2.17938e+03 -2.58609e+05 6.81093e+02 -1.43869e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56379e+04 -8.82313e+04 1.19973e+06 2.97806e+02 1.99107e+01 Constr. rmsd 3.03484e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33874999 vol min/aver 0.359! load imb.: force 10.1% pme mesh/force 1.053 Step Time 33875000 67750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52357e+03 2.47690e+04 1.79399e+04 1.65496e+02 3.50774e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60791e+04 -2.63466e+03 -2.58529e+05 6.17790e+02 -1.43561e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56045e+04 -8.79563e+04 1.20000e+06 2.97627e+02 -5.28526e+01 Constr. rmsd 2.95970e-06 DD step 33875999 vol min/aver 0.365 load imb.: force 8.9% pme mesh/force 1.114 Step Time 33876000 67752.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49748e+03 2.43225e+04 1.79442e+04 1.90256e+02 3.38246e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57451e+04 -2.03484e+03 -2.58937e+05 6.22477e+02 -1.44268e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56610e+04 -8.86065e+04 1.19986e+06 2.97930e+02 -1.62732e+02 Constr. rmsd 2.96793e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33876999 vol min/aver 0.363! load imb.: force 8.9% pme mesh/force 1.116 Step Time 33877000 67754.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55785e+03 2.46882e+04 1.77919e+04 2.07504e+02 3.32318e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59094e+04 -2.68452e+03 -2.58712e+05 6.44719e+02 -1.44274e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57571e+04 -8.85169e+04 1.20002e+06 2.98444e+02 -5.40835e+02 Constr. rmsd 3.03571e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33877999 vol min/aver 0.392! load imb.: force 10.7% pme mesh/force 1.105 Step Time 33878000 67756.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.80343e+03 2.41438e+04 1.79563e+04 2.08589e+02 3.40253e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57956e+04 -1.88128e+03 -2.59332e+05 5.93378e+02 -1.44310e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51640e+04 -8.91459e+04 1.20010e+06 2.95269e+02 -6.09258e+02 Constr. rmsd 3.11595e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33878999 vol min/aver 0.357! load imb.: force 11.0% pme mesh/force 1.087 Step Time 33879000 67758.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56837e+03 2.42493e+04 1.79752e+04 1.96220e+02 3.41205e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59161e+04 -2.53364e+03 -2.58941e+05 6.30651e+02 -1.44527e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58106e+04 -8.87162e+04 1.20011e+06 2.98730e+02 -2.28719e+02 Constr. rmsd 2.97510e-06 DD step 33879999 vol min/aver 0.367 load imb.: force 9.8% pme mesh/force 1.134 Step Time 33880000 67760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32414e+03 2.47360e+04 1.79530e+04 2.05243e+02 3.44276e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58023e+04 -1.94842e+03 -2.59250e+05 6.11610e+02 -1.44124e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50179e+04 -8.91060e+04 1.20014e+06 2.94488e+02 -4.68293e+01 Constr. rmsd 3.00518e-06 DD step 33880999 vol min/aver 0.366 load imb.: force 11.6% pme mesh/force 1.111 Step Time 33881000 67762.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55644e+03 2.47043e+04 1.79322e+04 1.80465e+02 3.46871e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57770e+04 -1.74882e+03 -2.59121e+05 5.80379e+02 -1.43670e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48618e+04 -8.88080e+04 1.20020e+06 2.93652e+02 3.20310e+02 Constr. rmsd 2.92378e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33881999 vol min/aver 0.359! load imb.: force 15.7% pme mesh/force 1.043 Step Time 33882000 67764.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38274e+03 2.42183e+04 1.79311e+04 2.17336e+02 3.47776e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59804e+04 -2.33198e+03 -2.58602e+05 6.50390e+02 -1.44076e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56587e+04 -8.84175e+04 1.20011e+06 2.97917e+02 2.54380e+02 Constr. rmsd 3.10020e-06 DD step 33882999 vol min/aver 0.364 load imb.: force 9.0% pme mesh/force 1.096 Step Time 33883000 67766.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43931e+03 2.43291e+04 1.80281e+04 2.32211e+02 3.48833e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57496e+04 -2.16082e+03 -2.58726e+05 6.45297e+02 -1.43975e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54080e+04 -8.85668e+04 1.20017e+06 2.96576e+02 2.40016e+02 Constr. rmsd 3.04797e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33883999 vol min/aver 0.370! load imb.: force 9.4% pme mesh/force 1.116 Step Time 33884000 67768.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47208e+03 2.45660e+04 1.82201e+04 2.43567e+02 3.40869e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56719e+04 -2.30125e+03 -2.58421e+05 5.94163e+02 -1.43546e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51990e+04 -8.83468e+04 1.20029e+06 2.95457e+02 -1.35984e+02 Constr. rmsd 3.01247e-06 DD step 33884999 vol min/aver 0.361 load imb.: force 7.9% pme mesh/force 1.092 Step Time 33885000 67770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52525e+03 2.41844e+04 1.80063e+04 1.38562e+02 3.44758e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55376e+04 -1.84462e+03 -2.58987e+05 5.95474e+02 -1.44396e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53871e+04 -8.90091e+04 1.20034e+06 2.96463e+02 -2.03270e+02 Constr. rmsd 3.01503e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33885999 vol min/aver 0.355! load imb.: force 9.9% pme mesh/force 1.118 Step Time 33886000 67772.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50644e+03 2.45691e+04 1.82097e+04 1.91387e+02 3.42579e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58015e+04 -2.41161e+03 -2.58300e+05 6.29305e+02 -1.43378e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49027e+04 -8.84753e+04 1.20033e+06 2.93871e+02 2.40437e+02 Constr. rmsd 3.04814e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33886999 vol min/aver 0.341! load imb.: force 10.0% pme mesh/force 1.131 Step Time 33887000 67774.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41372e+03 2.42892e+04 1.79834e+04 1.93348e+02 3.41823e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58583e+04 -1.57842e+03 -2.59270e+05 6.42163e+02 -1.44050e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55366e+04 -8.85139e+04 1.20029e+06 2.97264e+02 6.19526e+01 Constr. rmsd 3.08174e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33887999 vol min/aver 0.348! load imb.: force 12.6% pme mesh/force 1.045 Step Time 33888000 67776.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52378e+03 2.40941e+04 1.80043e+04 1.88950e+02 3.43055e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59743e+04 -1.33871e+03 -2.60225e+05 6.17459e+02 -1.44730e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56067e+04 -8.91234e+04 1.20059e+06 2.97639e+02 2.23751e+02 Constr. rmsd 3.11061e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33888999 vol min/aver 0.364! load imb.: force 9.6% pme mesh/force 1.158 Step Time 33889000 67778.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31332e+03 2.42844e+04 1.81841e+04 1.96778e+02 3.48870e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59521e+04 -1.95674e+03 -2.59200e+05 6.17041e+02 -1.44120e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46315e+04 -8.94886e+04 1.20072e+06 2.92419e+02 3.77623e+02 Constr. rmsd 2.99268e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33889999 vol min/aver 0.357! load imb.: force 10.5% pme mesh/force 1.107 Step Time 33890000 67780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63476e+03 2.43592e+04 1.80454e+04 2.25755e+02 3.39830e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59694e+04 -2.10439e+03 -2.60036e+05 6.60783e+02 -1.44847e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55802e+04 -8.92666e+04 1.20066e+06 2.97497e+02 1.46513e+02 Constr. rmsd 3.12452e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33890999 vol min/aver 0.341! load imb.: force 13.4% pme mesh/force 1.118 Step Time 33891000 67782.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57131e+03 2.41052e+04 1.81965e+04 1.96393e+02 3.45403e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58650e+04 -2.02334e+03 -2.59574e+05 6.33261e+02 -1.44576e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51699e+04 -8.94059e+04 1.20067e+06 2.95301e+02 1.61865e+02 Constr. rmsd 2.95188e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33891999 vol min/aver 0.341! load imb.: force 9.7% pme mesh/force 1.081 Step Time 33892000 67784.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.76348e+03 2.44016e+04 1.80574e+04 2.01225e+02 3.44463e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59722e+04 -2.65350e+03 -2.58685e+05 6.13343e+02 -1.43885e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51905e+04 -8.86945e+04 1.20075e+06 2.95411e+02 -5.14604e+02 Constr. rmsd 3.01164e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33892999 vol min/aver 0.368! load imb.: force 11.4% pme mesh/force 1.114 Step Time 33893000 67786.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60144e+03 2.44974e+04 1.82212e+04 1.93672e+02 3.33359e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59890e+04 -1.76972e+03 -2.59296e+05 6.22147e+02 -1.43607e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58887e+04 -8.77182e+04 1.20067e+06 2.99148e+02 1.14262e+02 Constr. rmsd 3.06257e-06 DD step 33893999 vol min/aver 0.333 load imb.: force 8.1% pme mesh/force 1.079 Step Time 33894000 67788.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64023e+03 2.41585e+04 1.81223e+04 1.66509e+02 3.43883e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58053e+04 -2.20636e+03 -2.59044e+05 6.59578e+02 -1.44259e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50280e+04 -8.92311e+04 1.20056e+06 2.94542e+02 -7.95005e+01 Constr. rmsd 3.04059e-06 DD step 33894999 vol min/aver 0.345 load imb.: force 10.8% pme mesh/force 1.132 Step Time 33895000 67790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61338e+03 2.40581e+04 1.79757e+04 1.94477e+02 3.45910e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58025e+04 -2.46724e+03 -2.58708e+05 6.80159e+02 -1.44391e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54474e+04 -8.89439e+04 1.20062e+06 2.96787e+02 -6.39603e+01 Constr. rmsd 3.09127e-06 DD step 33895999 vol min/aver 0.328 load imb.: force 8.5% pme mesh/force 1.122 Step Time 33896000 67792.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41237e+03 2.40377e+04 1.79452e+04 1.81864e+02 3.43792e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59450e+04 -2.30830e+03 -2.58998e+05 6.14669e+02 -1.44731e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55675e+04 -8.91637e+04 1.20066e+06 2.97429e+02 -2.45176e+02 Constr. rmsd 2.99804e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33896999 vol min/aver 0.334! load imb.: force 8.0% pme mesh/force 1.086 Step Time 33897000 67794.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58440e+03 2.44392e+04 1.81609e+04 1.84783e+02 3.43549e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57496e+04 -1.90355e+03 -2.58692e+05 6.41768e+02 -1.43399e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.66756e+04 -8.67238e+04 1.20066e+06 3.03360e+02 1.71904e+01 Constr. rmsd 3.09807e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33897999 vol min/aver 0.344! load imb.: force 10.2% pme mesh/force 1.114 Step Time 33898000 67796.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59071e+03 2.44090e+04 1.82514e+04 1.66739e+02 3.43802e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58424e+04 -2.42946e+03 -2.57796e+05 6.35635e+02 -1.42891e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50979e+04 -8.77934e+04 1.20080e+06 2.94916e+02 1.44132e+02 Constr. rmsd 3.21039e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33898999 vol min/aver 0.359! load imb.: force 9.1% pme mesh/force 1.147 Step Time 33899000 67798.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45814e+03 2.41279e+04 1.83218e+04 1.94989e+02 3.46624e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60273e+04 -2.17783e+03 -2.59292e+05 6.32451e+02 -1.44241e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54743e+04 -8.87665e+04 1.20074e+06 2.96930e+02 -4.65347e+02 Constr. rmsd 2.90114e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33899999 vol min/aver 0.331! load imb.: force 10.3% pme mesh/force 1.100 Step Time 33900000 67800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49012e+03 2.44677e+04 1.83496e+04 1.95256e+02 3.43267e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58301e+04 -2.48432e+03 -2.58285e+05 6.44102e+02 -1.43359e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47463e+04 -8.86131e+04 1.20073e+06 2.93034e+02 -5.18976e+02 Constr. rmsd 3.02786e-06 DD step 33900999 vol min/aver 0.348 load imb.: force 8.4% pme mesh/force 1.131 Step Time 33901000 67802.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68680e+03 2.40771e+04 1.81696e+04 1.91405e+02 3.50854e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59109e+04 -1.60284e+03 -2.59242e+05 6.09819e+02 -1.43690e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50278e+04 -8.86626e+04 1.20077e+06 2.94540e+02 1.80684e+02 Constr. rmsd 3.00877e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33901999 vol min/aver 0.344! load imb.: force 9.7% pme mesh/force 1.115 Step Time 33902000 67804.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37524e+03 2.42420e+04 1.81605e+04 1.60023e+02 3.48479e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54688e+04 -1.87183e+03 -2.59045e+05 6.31251e+02 -1.44395e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52465e+04 -8.91480e+04 1.20075e+06 2.95711e+02 8.84347e+01 Constr. rmsd 2.87067e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33902999 vol min/aver 0.344! load imb.: force 10.8% pme mesh/force 1.052 Step Time 33903000 67806.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42993e+03 2.45635e+04 1.80491e+04 1.74973e+02 3.43781e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59117e+04 -2.10649e+03 -2.58237e+05 6.32914e+02 -1.43144e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46496e+04 -8.84943e+04 1.20075e+06 2.92516e+02 3.24869e+02 Constr. rmsd 3.16260e-06 DD step 33903999 vol min/aver 0.327 load imb.: force 10.1% pme mesh/force 1.122 Step Time 33904000 67808.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35283e+03 2.44110e+04 1.80798e+04 1.74980e+02 3.42810e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57098e+04 -2.22693e+03 -2.58722e+05 6.57575e+02 -1.44135e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51295e+04 -8.90056e+04 1.20072e+06 2.95085e+02 -3.14060e+02 Constr. rmsd 3.01010e-06 DD step 33904999 vol min/aver 0.348 load imb.: force 11.3% pme mesh/force 1.117 Step Time 33905000 67810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41795e+03 2.41476e+04 1.82294e+04 1.69210e+02 3.51094e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57744e+04 -1.49497e+03 -2.59982e+05 6.49732e+02 -1.44578e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48164e+04 -8.97615e+04 1.20087e+06 2.93409e+02 1.28627e+02 Constr. rmsd 3.01587e-06 DD step 33905999 vol min/aver 0.344 load imb.: force 8.0% pme mesh/force 1.113 Step Time 33906000 67812.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54176e+03 2.45709e+04 1.81405e+04 1.91669e+02 3.42170e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57004e+04 -2.12109e+03 -2.58540e+05 6.27216e+02 -1.43467e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53046e+04 -8.81620e+04 1.20083e+06 2.96022e+02 -3.82972e+02 Constr. rmsd 2.86495e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33906999 vol min/aver 0.344! load imb.: force 15.1% pme mesh/force 1.144 Step Time 33907000 67814.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38522e+03 2.46343e+04 1.81613e+04 1.75437e+02 3.54073e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57130e+04 -1.96407e+03 -2.58895e+05 6.09490e+02 -1.43640e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55655e+04 -8.80740e+04 1.20093e+06 2.97418e+02 4.05845e+00 Constr. rmsd 3.04576e-06 DD step 33907999 vol min/aver 0.327 load imb.: force 9.9% pme mesh/force 1.096 Step Time 33908000 67816.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47175e+03 2.42165e+04 1.81300e+04 1.99106e+02 3.41517e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57870e+04 -2.38169e+03 -2.58881e+05 6.39773e+02 -1.44403e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47257e+04 -8.96773e+04 1.20106e+06 2.92924e+02 -2.12986e+02 Constr. rmsd 2.98552e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33908999 vol min/aver 0.335! load imb.: force 10.9% pme mesh/force 1.139 Step Time 33909000 67818.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49323e+03 2.44522e+04 1.79836e+04 1.88669e+02 3.41468e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58632e+04 -2.60933e+03 -2.58033e+05 6.94401e+02 -1.43552e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51791e+04 -8.83730e+04 1.20092e+06 2.95350e+02 -1.44654e+02 Constr. rmsd 3.00401e-06 DD step 33909999 vol min/aver 0.333 load imb.: force 10.7% pme mesh/force 1.124 Step Time 33910000 67820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48979e+03 2.42659e+04 1.81350e+04 1.51171e+02 3.55150e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58760e+04 -1.88955e+03 -2.58457e+05 5.81971e+02 -1.43296e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60652e+04 -8.72305e+04 1.20104e+06 3.00093e+02 1.46192e+02 Constr. rmsd 3.21315e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33910999 vol min/aver 0.354! load imb.: force 10.6% pme mesh/force 1.125 Step Time 33911000 67822.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67005e+03 2.47063e+04 1.82541e+04 1.70925e+02 3.41219e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57722e+04 -2.66055e+03 -2.57389e+05 6.69514e+02 -1.42394e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63682e+04 -8.60263e+04 1.20107e+06 3.01715e+02 -5.31793e+02 Constr. rmsd 3.01533e-06 DD step 33911999 vol min/aver 0.358 load imb.: force 11.4% pme mesh/force 1.126 Step Time 33912000 67824.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44486e+03 2.43222e+04 1.82237e+04 2.26503e+02 3.50480e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58192e+04 -1.40659e+03 -2.58114e+05 6.41727e+02 -1.42337e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59209e+04 -8.64164e+04 1.20099e+06 2.99321e+02 4.02533e+02 Constr. rmsd 3.04074e-06 DD step 33912999 vol min/aver 0.350 load imb.: force 13.8% pme mesh/force 1.076 Step Time 33913000 67826.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37055e+03 2.44470e+04 1.79771e+04 1.96834e+02 3.49132e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58358e+04 -2.48372e+03 -2.57534e+05 6.41773e+02 -1.43058e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64197e+04 -8.66381e+04 1.20096e+06 3.01991e+02 1.19572e+02 Constr. rmsd 3.16775e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33913999 vol min/aver 0.341! load imb.: force 13.9% pme mesh/force 1.101 Step Time 33914000 67828.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45346e+03 2.43983e+04 1.81195e+04 1.67388e+02 3.38230e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56780e+04 -1.76447e+03 -2.57717e+05 6.22545e+02 -1.42660e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54931e+04 -8.71669e+04 1.20104e+06 2.97031e+02 -1.55756e+02 Constr. rmsd 3.01016e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33914999 vol min/aver 0.355! load imb.: force 10.5% pme mesh/force 1.115 Step Time 33915000 67830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45686e+03 2.42724e+04 1.82072e+04 1.74437e+02 3.50073e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59017e+04 -1.82265e+03 -2.58310e+05 6.58208e+02 -1.42961e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49674e+04 -8.79934e+04 1.20103e+06 2.94217e+02 -2.42172e+02 Constr. rmsd 2.90952e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33915999 vol min/aver 0.341! load imb.: force 12.5% pme mesh/force 1.095 Step Time 33916000 67832.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40065e+03 2.39652e+04 1.81344e+04 1.87404e+02 3.57311e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57428e+04 -1.89914e+03 -2.58310e+05 6.52226e+02 -1.43553e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55846e+04 -8.79687e+04 1.20117e+06 2.97521e+02 2.91151e+02 Constr. rmsd 2.95320e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33916999 vol min/aver 0.323! load imb.: force 11.4% pme mesh/force 1.078 Step Time 33917000 67834.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71868e+03 2.41869e+04 1.81107e+04 2.04335e+02 3.47586e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56960e+04 -1.84185e+03 -2.58808e+05 6.63283e+02 -1.43594e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54897e+04 -8.81041e+04 1.20129e+06 2.97013e+02 -3.32734e+02 Constr. rmsd 2.93317e-06 DD step 33917999 vol min/aver 0.354 load imb.: force 20.5% pme mesh/force 1.001 Step Time 33918000 67836.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60373e+03 2.38732e+04 1.81064e+04 1.67469e+02 3.61736e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59701e+04 -1.79103e+03 -2.59310e+05 6.39797e+02 -1.44123e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55746e+04 -8.85486e+04 1.20145e+06 2.97467e+02 1.98954e+02 Constr. rmsd 3.05124e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33918999 vol min/aver 0.335! load imb.: force 8.2% pme mesh/force 1.129 Step Time 33919000 67838.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62701e+03 2.43638e+04 1.81949e+04 1.84898e+02 3.41467e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56037e+04 -1.99562e+03 -2.58241e+05 6.28876e+02 -1.43219e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52194e+04 -8.79994e+04 1.20147e+06 2.95566e+02 -1.25084e+01 Constr. rmsd 3.07764e-06 DD step 33919999 vol min/aver 0.320 load imb.: force 11.1% pme mesh/force 1.063 Step Time 33920000 67840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48278e+03 2.42933e+04 1.80412e+04 1.98776e+02 3.43875e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59720e+04 -1.81902e+03 -2.58986e+05 6.29975e+02 -1.43748e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60101e+04 -8.77382e+04 1.20155e+06 2.99798e+02 -3.48768e+01 Constr. rmsd 2.98798e-06 DD step 33920999 vol min/aver 0.328 load imb.: force 11.9% pme mesh/force 1.110 Step Time 33921000 67842.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47305e+03 2.45089e+04 1.81713e+04 1.95590e+02 3.56076e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59996e+04 -1.99378e+03 -2.58898e+05 6.63701e+02 -1.43319e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58491e+04 -8.74696e+04 1.20153e+06 2.98937e+02 4.25710e+02 Constr. rmsd 2.96835e-06 DD step 33921999 vol min/aver 0.331 load imb.: force 11.0% pme mesh/force 1.094 Step Time 33922000 67844.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51848e+03 2.46684e+04 1.81083e+04 2.35119e+02 3.39860e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59409e+04 -1.62410e+03 -2.59308e+05 6.18215e+02 -1.43445e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53888e+04 -8.80558e+04 1.20154e+06 2.96473e+02 -3.53002e+02 Constr. rmsd 3.03737e-06 DD step 33922999 vol min/aver 0.333 load imb.: force 10.4% pme mesh/force 1.089 Step Time 33923000 67846.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40279e+03 2.41714e+04 1.80556e+04 1.68223e+02 3.42405e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58517e+04 -2.31765e+03 -2.58819e+05 6.31188e+02 -1.44431e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52499e+04 -8.91815e+04 1.20161e+06 2.95729e+02 -3.89577e+01 Constr. rmsd 2.96980e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33923999 vol min/aver 0.306! load imb.: force 10.9% pme mesh/force 1.065 Step Time 33924000 67848.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40870e+03 2.44613e+04 1.79119e+04 2.16151e+02 3.40009e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59472e+04 -2.48566e+03 -2.58309e+05 6.21703e+02 -1.43828e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45525e+04 -8.92756e+04 1.20170e+06 2.91996e+02 1.20752e+02 Constr. rmsd 3.03444e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33924999 vol min/aver 0.337! load imb.: force 9.8% pme mesh/force 1.057 Step Time 33925000 67850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52637e+03 2.44652e+04 1.80657e+04 2.11284e+02 3.45828e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59656e+04 -1.91725e+03 -2.58972e+05 6.44460e+02 -1.43552e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55210e+04 -8.80313e+04 1.20191e+06 2.97181e+02 1.40066e+02 Constr. rmsd 2.94416e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33925999 vol min/aver 0.342! load imb.: force 10.0% pme mesh/force 1.073 Step Time 33926000 67852.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51863e+03 2.42031e+04 1.81979e+04 1.71332e+02 3.49435e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59285e+04 -2.11876e+03 -2.58965e+05 5.77423e+02 -1.43993e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58050e+04 -8.81876e+04 1.20192e+06 2.98700e+02 -6.00544e-01 Constr. rmsd 3.02602e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33926999 vol min/aver 0.353! load imb.: force 12.6% pme mesh/force 1.102 Step Time 33927000 67854.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45519e+03 2.41204e+04 1.82280e+04 1.73116e+02 3.52126e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58366e+04 -2.15634e+03 -2.58342e+05 6.12232e+02 -1.43552e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.65513e+04 -8.70005e+04 1.20187e+06 3.02695e+02 7.26221e+02 Constr. rmsd 2.99164e-06 DD step 33927999 vol min/aver 0.351 load imb.: force 12.1% pme mesh/force 1.086 Step Time 33928000 67856.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66307e+03 2.48570e+04 1.83492e+04 2.04136e+02 3.44595e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57668e+04 -2.12722e+03 -2.57770e+05 6.02586e+02 -1.42008e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63585e+04 -8.56498e+04 1.20196e+06 3.01663e+02 9.39946e+00 Constr. rmsd 3.04258e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33928999 vol min/aver 0.349! load imb.: force 13.5% pme mesh/force 1.092 Step Time 33929000 67858.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56685e+03 2.43900e+04 1.82077e+04 1.97341e+02 3.43972e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61581e+04 -1.24777e+03 -2.59011e+05 6.22612e+02 -1.42677e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63685e+04 -8.63081e+04 1.20180e+06 3.01716e+02 1.09674e+02 Constr. rmsd 3.15402e-06 DD step 33929999 vol min/aver 0.360 load imb.: force 11.3% pme mesh/force 1.108 Step Time 33930000 67860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38236e+03 2.45965e+04 1.81452e+04 1.89688e+02 3.47853e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59552e+04 -1.83683e+03 -2.58823e+05 6.15249e+02 -1.43297e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63330e+04 -8.69645e+04 1.20186e+06 3.01526e+02 4.18136e+02 Constr. rmsd 3.00127e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33930999 vol min/aver 0.363! load imb.: force 9.8% pme mesh/force 1.104 Step Time 33931000 67862.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63894e+03 2.44496e+04 1.79578e+04 1.85869e+02 3.41522e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60219e+04 -2.10905e+03 -2.58662e+05 6.19842e+02 -1.43481e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55328e+04 -8.79485e+04 1.20195e+06 2.97244e+02 -1.81309e+02 Constr. rmsd 3.12909e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33931999 vol min/aver 0.371! load imb.: force 8.9% pme mesh/force 1.099 Step Time 33932000 67864.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63911e+03 2.44013e+04 1.79715e+04 1.73137e+02 3.41047e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60932e+04 -1.18892e+03 -2.59575e+05 6.38676e+02 -1.43437e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54243e+04 -8.80124e+04 1.20189e+06 2.96663e+02 3.26982e+02 Constr. rmsd 2.94578e-06 DD step 33932999 vol min/aver 0.374 load imb.: force 11.4% pme mesh/force 1.127 Step Time 33933000 67866.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63071e+03 2.43527e+04 1.78780e+04 2.28094e+02 3.37849e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60866e+04 -1.68234e+03 -2.59852e+05 5.76956e+02 -1.44403e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48727e+04 -8.95298e+04 1.20199e+06 2.93710e+02 -4.92323e+01 Constr. rmsd 2.97719e-06 DD step 33933999 vol min/aver 0.376 load imb.: force 10.5% pme mesh/force 1.119 Step Time 33934000 67868.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50065e+03 2.46487e+04 1.79147e+04 2.13059e+02 3.38254e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59631e+04 -1.82474e+03 -2.59714e+05 6.26322e+02 -1.44290e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51188e+04 -8.91708e+04 1.20203e+06 2.95027e+02 2.18667e+02 Constr. rmsd 2.94491e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33934999 vol min/aver 0.367! load imb.: force 12.2% pme mesh/force 1.096 Step Time 33935000 67870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43971e+03 2.42114e+04 1.79602e+04 1.74668e+02 3.39758e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61997e+04 -1.98303e+03 -2.59238e+05 6.10811e+02 -1.44227e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50113e+04 -8.92158e+04 1.20179e+06 2.94452e+02 -4.47298e+01 Constr. rmsd 3.06395e-06 DD step 33935999 vol min/aver 0.364 load imb.: force 15.3% pme mesh/force 1.056 Step Time 33936000 67872.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43434e+03 2.43796e+04 1.81204e+04 2.00730e+02 3.34307e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61348e+04 -1.90995e+03 -2.58853e+05 6.61380e+02 -1.43488e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52234e+04 -8.82650e+04 1.20190e+06 2.95587e+02 -1.49084e+02 Constr. rmsd 2.93663e-06 DD step 33936999 vol min/aver 0.355 load imb.: force 12.2% pme mesh/force 1.070 Step Time 33937000 67874.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43469e+03 2.46598e+04 1.80763e+04 1.83324e+02 3.39711e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60354e+04 -2.08293e+03 -2.58001e+05 6.37849e+02 -1.42660e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52479e+04 -8.74120e+04 1.20194e+06 2.95718e+02 1.10600e+01 Constr. rmsd 2.99266e-06 DD step 33937999 vol min/aver 0.327 load imb.: force 7.8% pme mesh/force 1.100 Step Time 33938000 67876.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49533e+03 2.43630e+04 1.78691e+04 1.76524e+02 3.34337e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62310e+04 -1.70036e+03 -2.59151e+05 6.79229e+02 -1.43693e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54134e+04 -8.82801e+04 1.20192e+06 2.96604e+02 3.99284e+01 Constr. rmsd 2.97631e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33938999 vol min/aver 0.341! load imb.: force 12.5% pme mesh/force 1.120 Step Time 33939000 67878.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36805e+03 2.42338e+04 1.80960e+04 1.94792e+02 3.47616e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63842e+04 -2.30001e+03 -2.58894e+05 5.89805e+02 -1.43851e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51542e+04 -8.86966e+04 1.20205e+06 2.95217e+02 -1.87402e+02 Constr. rmsd 2.97879e-06 DD step 33939999 vol min/aver 0.347 load imb.: force 10.6% pme mesh/force 1.055 Step Time 33940000 67880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37782e+03 2.42355e+04 1.80203e+04 1.88272e+02 3.46631e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61406e+04 -1.58302e+03 -2.59627e+05 5.92240e+02 -1.44189e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53735e+04 -8.88155e+04 1.20231e+06 2.96391e+02 -1.12635e+01 Constr. rmsd 3.06594e-06 DD step 33940999 vol min/aver 0.353 load imb.: force 10.6% pme mesh/force 1.121 Step Time 33941000 67882.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58777e+03 2.46541e+04 1.80499e+04 1.88839e+02 3.38015e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61770e+04 -2.38225e+03 -2.58109e+05 6.80018e+02 -1.42774e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53976e+04 -8.73761e+04 1.20223e+06 2.96520e+02 -3.09389e+02 Constr. rmsd 3.11900e-06 DD step 33941999 vol min/aver 0.360 load imb.: force 9.2% pme mesh/force 1.118 Step Time 33942000 67884.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59079e+03 2.46178e+04 1.82026e+04 1.90541e+02 3.57270e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62301e+04 -2.12910e+03 -2.58878e+05 6.39950e+02 -1.42962e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61580e+04 -8.68043e+04 1.20232e+06 3.00590e+02 3.38617e+01 Constr. rmsd 2.93976e-06 DD step 33942999 vol min/aver 0.362 load imb.: force 9.5% pme mesh/force 1.090 Step Time 33943000 67886.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72423e+03 2.44229e+04 1.80397e+04 2.08913e+02 3.34783e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62757e+04 -2.50152e+03 -2.57911e+05 6.48606e+02 -1.42744e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60739e+04 -8.66704e+04 1.20232e+06 3.00140e+02 -2.69017e+02 Constr. rmsd 2.90079e-06 DD step 33943999 vol min/aver 0.358 load imb.: force 9.8% pme mesh/force 1.059 Step Time 33944000 67888.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41623e+03 2.49549e+04 1.81112e+04 1.69614e+02 3.48895e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64100e+04 -1.96936e+03 -2.58939e+05 6.74514e+02 -1.42683e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63067e+04 -8.63765e+04 1.20230e+06 3.01386e+02 3.28016e+02 Constr. rmsd 2.99640e-06 DD step 33944999 vol min/aver 0.358 load imb.: force 11.1% pme mesh/force 1.091 Step Time 33945000 67890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47957e+03 2.47624e+04 1.80102e+04 2.32299e+02 3.33089e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63144e+04 -2.27716e+03 -2.58557e+05 6.43241e+02 -1.43062e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61364e+04 -8.69253e+04 1.20240e+06 3.00474e+02 3.24008e+01 Constr. rmsd 3.04659e-06 DD step 33945999 vol min/aver 0.362 load imb.: force 10.9% pme mesh/force 1.069 Step Time 33946000 67892.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40625e+03 2.43729e+04 1.81742e+04 2.07405e+02 3.49732e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63518e+04 -2.02175e+03 -2.59007e+05 5.95269e+02 -1.43424e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57486e+04 -8.76752e+04 1.20260e+06 2.98399e+02 1.22418e+02 Constr. rmsd 2.89993e-06 DD step 33946999 vol min/aver 0.367 load imb.: force 8.4% pme mesh/force 1.111 Step Time 33947000 67894.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50086e+03 2.42590e+04 1.80623e+04 2.18326e+02 3.50368e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60963e+04 -2.14248e+03 -2.58976e+05 6.25076e+02 -1.43853e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47784e+04 -8.90747e+04 1.20260e+06 2.93206e+02 2.54603e+02 Constr. rmsd 3.01736e-06 DD step 33947999 vol min/aver 0.362 load imb.: force 22.8% pme mesh/force 1.024 Step Time 33948000 67896.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55762e+03 2.43886e+04 1.80670e+04 1.83440e+02 3.33411e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62771e+04 -1.82407e+03 -2.60000e+05 6.21914e+02 -1.44394e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41360e+04 -9.02580e+04 1.20269e+06 2.89767e+02 -5.10664e+02 Constr. rmsd 2.95006e-06 DD step 33948999 vol min/aver 0.335 load imb.: force 19.6% pme mesh/force 1.027 Step Time 33949000 67898.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47724e+03 2.45793e+04 1.81235e+04 1.87200e+02 3.40110e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59726e+04 -1.84625e+03 -2.59159e+05 6.24062e+02 -1.43640e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47412e+04 -8.88993e+04 1.20271e+06 2.93006e+02 1.28685e+02 Constr. rmsd 3.02849e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33949999 vol min/aver 0.366! load imb.: force 11.8% pme mesh/force 1.099 Step Time 33950000 67900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48140e+03 2.45557e+04 1.81007e+04 2.06700e+02 3.41911e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61757e+04 -2.50893e+03 -2.58819e+05 6.55878e+02 -1.43733e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50257e+04 -8.87069e+04 1.20255e+06 2.94529e+02 -3.08310e+02 Constr. rmsd 2.97001e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33950999 vol min/aver 0.324! load imb.: force 9.9% pme mesh/force 1.085 Step Time 33951000 67902.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43095e+03 2.44778e+04 1.78645e+04 1.86032e+02 3.44114e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63091e+04 -1.81481e+03 -2.60071e+05 6.04895e+02 -1.44571e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56050e+04 -8.89664e+04 1.20260e+06 2.97630e+02 7.14733e+01 Constr. rmsd 2.91582e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33951999 vol min/aver 0.323! load imb.: force 10.1% pme mesh/force 1.095 Step Time 33952000 67904.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32561e+03 2.41253e+04 1.78687e+04 1.70605e+02 3.42499e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62565e+04 -1.84103e+03 -2.60280e+05 6.13018e+02 -1.45336e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51544e+04 -9.01818e+04 1.20265e+06 2.95218e+02 3.23534e+01 Constr. rmsd 2.84789e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33952999 vol min/aver 0.347! load imb.: force 11.3% pme mesh/force 1.095 Step Time 33953000 67906.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58229e+03 2.39923e+04 1.80596e+04 2.04844e+02 3.34356e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61483e+04 -1.70335e+03 -2.59824e+05 5.81471e+02 -1.44615e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42198e+04 -9.03948e+04 1.20266e+06 2.90216e+02 -1.08410e+02 Constr. rmsd 2.94855e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33953999 vol min/aver 0.343! load imb.: force 9.6% pme mesh/force 1.113 Step Time 33954000 67908.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32563e+03 2.40955e+04 1.79872e+04 1.97453e+02 3.43662e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62046e+04 -1.79166e+03 -2.59174e+05 6.05997e+02 -1.44113e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47916e+04 -8.93210e+04 1.20277e+06 2.93276e+02 1.51704e+02 Constr. rmsd 3.01416e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33954999 vol min/aver 0.333! load imb.: force 9.9% pme mesh/force 1.066 Step Time 33955000 67910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43562e+03 2.39623e+04 1.79500e+04 2.34918e+02 3.34657e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58594e+04 -2.28942e+03 -2.59455e+05 6.08336e+02 -1.45347e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48138e+04 -9.05335e+04 1.20280e+06 2.93395e+02 -1.22695e+02 Constr. rmsd 2.97713e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33955999 vol min/aver 0.342! load imb.: force 9.9% pme mesh/force 1.103 Step Time 33956000 67912.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42636e+03 2.42272e+04 1.80156e+04 1.64562e+02 3.45720e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60790e+04 -2.98995e+03 -2.57572e+05 5.87853e+02 -1.43604e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62546e+04 -8.73491e+04 1.20291e+06 3.01107e+02 -1.44466e+02 Constr. rmsd 3.01315e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33956999 vol min/aver 0.354! load imb.: force 9.5% pme mesh/force 1.126 Step Time 33957000 67914.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59959e+03 2.46879e+04 1.78840e+04 1.41387e+02 3.41439e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61509e+04 -2.79497e+03 -2.58212e+05 6.22189e+02 -1.43507e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50813e+04 -8.84255e+04 1.20278e+06 2.94827e+02 -1.87725e+02 Constr. rmsd 2.98942e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33957999 vol min/aver 0.358! load imb.: force 10.9% pme mesh/force 1.113 Step Time 33958000 67916.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46499e+03 2.44394e+04 1.78673e+04 1.67646e+02 3.34050e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60994e+04 -2.03854e+03 -2.59183e+05 6.16158e+02 -1.44226e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49849e+04 -8.92416e+04 1.20261e+06 2.94311e+02 -3.41133e+02 Constr. rmsd 2.91364e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33958999 vol min/aver 0.359! load imb.: force 15.1% pme mesh/force 1.089 Step Time 33959000 67918.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55566e+03 2.42325e+04 1.79397e+04 1.98001e+02 3.42340e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59535e+04 -2.57919e+03 -2.57864e+05 6.67394e+02 -1.43473e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50261e+04 -8.84468e+04 1.20262e+06 2.94531e+02 -1.72573e+02 Constr. rmsd 2.91610e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33959999 vol min/aver 0.335! load imb.: force 12.2% pme mesh/force 1.086 Step Time 33960000 67920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29482e+03 2.42865e+04 1.80073e+04 1.97826e+02 3.46743e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61891e+04 -2.32996e+03 -2.58018e+05 6.33987e+02 -1.43271e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54648e+04 -8.78065e+04 1.20273e+06 2.96880e+02 -5.37766e+02 Constr. rmsd 3.22545e-06 DD step 33960999 vol min/aver 0.360 load imb.: force 10.3% pme mesh/force 1.042 Step Time 33961000 67922.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41640e+03 2.43328e+04 1.79867e+04 1.79964e+02 3.48462e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62738e+04 -2.52007e+03 -2.58064e+05 6.42539e+02 -1.43267e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51859e+04 -8.80809e+04 1.20288e+06 2.95387e+02 7.49235e+01 Constr. rmsd 2.97161e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33961999 vol min/aver 0.354! load imb.: force 11.5% pme mesh/force 1.069 Step Time 33962000 67924.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50080e+03 2.45466e+04 1.78002e+04 1.40408e+02 3.40587e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63910e+04 -1.98225e+03 -2.59176e+05 6.50823e+02 -1.43723e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47914e+04 -8.89316e+04 1.20296e+06 2.93275e+02 -4.70294e+01 Constr. rmsd 2.91576e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33962999 vol min/aver 0.362! load imb.: force 8.2% pme mesh/force 1.092 Step Time 33963000 67926.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56187e+03 2.42091e+04 1.79194e+04 2.13309e+02 3.33670e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62126e+04 -1.73651e+03 -2.59177e+05 6.53663e+02 -1.43807e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54096e+04 -8.83972e+04 1.20278e+06 2.96584e+02 -4.26956e+02 Constr. rmsd 3.13113e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33963999 vol min/aver 0.342! load imb.: force 10.6% pme mesh/force 1.079 Step Time 33964000 67928.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41858e+03 2.42606e+04 1.79036e+04 1.81874e+02 3.50296e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61955e+04 -2.02108e+03 -2.59683e+05 6.31685e+02 -1.44609e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53078e+04 -8.93016e+04 1.20292e+06 2.96039e+02 1.24202e+02 Constr. rmsd 2.84208e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33964999 vol min/aver 0.341! load imb.: force 7.3% pme mesh/force 1.124 Step Time 33965000 67930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53217e+03 2.44438e+04 1.80261e+04 1.99817e+02 3.42996e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62272e+04 -2.01567e+03 -2.58744e+05 6.79722e+02 -1.43221e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54399e+04 -8.77809e+04 1.20304e+06 2.96746e+02 3.94404e+02 Constr. rmsd 2.99602e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33965999 vol min/aver 0.358! load imb.: force 9.8% pme mesh/force 1.068 Step Time 33966000 67932.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52620e+03 2.44806e+04 1.79721e+04 1.89143e+02 3.54689e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64464e+04 -2.70799e+03 -2.58730e+05 6.25017e+02 -1.43651e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57068e+04 -8.79445e+04 1.20302e+06 2.98175e+02 -2.61272e+02 Constr. rmsd 2.94475e-06 DD step 33966999 vol min/aver 0.371 load imb.: force 10.8% pme mesh/force 1.102 Step Time 33967000 67934.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49028e+03 2.43275e+04 1.81347e+04 1.94274e+02 3.48319e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62063e+04 -2.35899e+03 -2.58151e+05 6.19623e+02 -1.43054e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54726e+04 -8.75812e+04 1.20308e+06 2.96921e+02 -2.79809e+02 Constr. rmsd 2.98165e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33967999 vol min/aver 0.345! load imb.: force 9.7% pme mesh/force 1.050 Step Time 33968000 67936.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51669e+03 2.43036e+04 1.79806e+04 1.86936e+02 3.52874e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63584e+04 -1.77440e+03 -2.59003e+05 6.08212e+02 -1.43294e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52849e+04 -8.80089e+04 1.20299e+06 2.95917e+02 7.80979e+01 Constr. rmsd 3.07906e-06 DD step 33968999 vol min/aver 0.348 load imb.: force 11.2% pme mesh/force 1.106 Step Time 33969000 67938.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35623e+03 2.45989e+04 1.79632e+04 1.58899e+02 3.39393e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61946e+04 -2.24078e+03 -2.58727e+05 6.25985e+02 -1.43676e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48204e+04 -8.88557e+04 1.20319e+06 2.93430e+02 -2.34639e+02 Constr. rmsd 2.91497e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33969999 vol min/aver 0.332! load imb.: force 10.0% pme mesh/force 1.061 Step Time 33970000 67940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44887e+03 2.48282e+04 1.79888e+04 1.83316e+02 3.31965e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60112e+04 -2.36745e+03 -2.59321e+05 5.85084e+02 -1.44323e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47211e+04 -8.96023e+04 1.20323e+06 2.92899e+02 -8.55942e+02 Constr. rmsd 2.94953e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33970999 vol min/aver 0.330! load imb.: force 8.8% pme mesh/force 1.077 Step Time 33971000 67942.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44161e+03 2.44603e+04 1.79751e+04 2.13264e+02 3.47261e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60597e+04 -1.71703e+03 -2.59285e+05 5.84428e+02 -1.43795e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50279e+04 -8.87673e+04 1.20318e+06 2.94541e+02 2.93525e+02 Constr. rmsd 2.98128e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33971999 vol min/aver 0.339! load imb.: force 9.9% pme mesh/force 1.099 Step Time 33972000 67944.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37443e+03 2.43773e+04 1.80183e+04 2.12427e+02 3.50860e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61694e+04 -2.36550e+03 -2.59026e+05 6.06545e+02 -1.44125e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50515e+04 -8.90733e+04 1.20310e+06 2.94667e+02 9.44800e+00 Constr. rmsd 3.01979e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33972999 vol min/aver 0.359! load imb.: force 11.5% pme mesh/force 1.041 Step Time 33973000 67946.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49540e+03 2.43337e+04 1.77258e+04 1.87630e+02 3.36993e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60596e+04 -2.14794e+03 -2.59703e+05 6.30606e+02 -1.45048e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52054e+04 -8.98428e+04 1.20337e+06 2.95491e+02 1.08524e+02 Constr. rmsd 3.00638e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33973999 vol min/aver 0.357! load imb.: force 8.5% pme mesh/force 1.072 Step Time 33974000 67948.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57075e+03 2.43674e+04 1.79155e+04 1.97328e+02 3.40043e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59853e+04 -1.99652e+03 -2.59101e+05 6.26643e+02 -1.44035e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52926e+04 -8.87420e+04 1.20334e+06 2.95958e+02 1.67386e+02 Constr. rmsd 2.93495e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33974999 vol min/aver 0.362! load imb.: force 9.1% pme mesh/force 1.069 Step Time 33975000 67950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46014e+03 2.44522e+04 1.77473e+04 1.85245e+02 3.38257e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63072e+04 -1.98282e+03 -2.59143e+05 6.12711e+02 -1.43979e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54252e+04 -8.85534e+04 1.20345e+06 2.96668e+02 2.04361e+02 Constr. rmsd 3.00509e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33975999 vol min/aver 0.345! load imb.: force 10.1% pme mesh/force 1.112 Step Time 33976000 67952.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55530e+03 2.45471e+04 1.79824e+04 2.08473e+02 3.50084e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59054e+04 -2.16497e+03 -2.58692e+05 6.79961e+02 -1.43478e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.65985e+04 -8.68792e+04 1.20352e+06 3.02948e+02 1.92108e+02 Constr. rmsd 3.03343e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33976999 vol min/aver 0.355! load imb.: force 11.8% pme mesh/force 1.118 Step Time 33977000 67954.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49538e+03 2.46482e+04 1.78946e+04 1.82998e+02 3.39060e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63340e+04 -1.91101e+03 -2.59303e+05 6.20192e+02 -1.43648e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53100e+04 -8.83384e+04 1.20352e+06 2.96051e+02 2.73141e+02 Constr. rmsd 2.92838e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33977999 vol min/aver 0.340! load imb.: force 10.5% pme mesh/force 1.104 Step Time 33978000 67956.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44334e+03 2.44204e+04 1.80101e+04 1.83978e+02 3.44315e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61599e+04 -2.15231e+03 -2.58619e+05 6.25078e+02 -1.43485e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54363e+04 -8.80487e+04 1.20345e+06 2.96727e+02 1.13169e+02 Constr. rmsd 3.05026e-06 DD step 33978999 vol min/aver 0.353 load imb.: force 10.5% pme mesh/force 1.133 Step Time 33979000 67958.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43720e+03 2.46012e+04 1.78672e+04 1.92343e+02 3.42670e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60524e+04 -2.37382e+03 -2.58953e+05 6.53385e+02 -1.44096e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50646e+04 -8.90319e+04 1.20349e+06 2.94737e+02 -3.19673e+02 Constr. rmsd 2.96442e-06 DD step 33979999 vol min/aver 0.356 load imb.: force 11.7% pme mesh/force 1.083 Step Time 33980000 67960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50819e+03 2.42275e+04 1.79441e+04 1.70124e+02 3.43475e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59846e+04 -1.88752e+03 -2.58690e+05 6.82518e+02 -1.43626e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49246e+04 -8.87014e+04 1.20349e+06 2.93988e+02 -5.17801e+00 Constr. rmsd 2.99515e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33980999 vol min/aver 0.365! load imb.: force 9.0% pme mesh/force 1.143 Step Time 33981000 67962.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54324e+03 2.42806e+04 1.81083e+04 1.54506e+02 3.51138e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60639e+04 -1.95216e+03 -2.58767e+05 6.07167e+02 -1.43450e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55408e+04 -8.79096e+04 1.20351e+06 2.97286e+02 8.26961e+01 Constr. rmsd 3.03500e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33981999 vol min/aver 0.338! load imb.: force 10.5% pme mesh/force 1.129 Step Time 33982000 67964.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67310e+03 2.45683e+04 1.79778e+04 1.78180e+02 3.41770e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61246e+04 -2.47345e+03 -2.58409e+05 6.29805e+02 -1.43313e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55797e+04 -8.77337e+04 1.20356e+06 2.97494e+02 -4.66759e+02 Constr. rmsd 2.97681e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33982999 vol min/aver 0.348! load imb.: force 23.5% pme mesh/force 1.020 Step Time 33983000 67966.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.73075e+03 2.38752e+04 1.82008e+04 2.16467e+02 3.58301e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60719e+04 -2.15620e+03 -2.58720e+05 6.09380e+02 -1.43588e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45711e+04 -8.90173e+04 1.20360e+06 2.92096e+02 -1.67947e+02 Constr. rmsd 2.94973e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33983999 vol min/aver 0.314! load imb.: force 12.9% pme mesh/force 1.061 Step Time 33984000 67968.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49338e+03 2.43045e+04 1.80137e+04 1.80504e+02 3.38366e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62739e+04 -1.87577e+03 -2.59259e+05 6.15887e+02 -1.43869e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52783e+04 -8.85911e+04 1.20365e+06 2.95881e+02 1.59165e+02 Constr. rmsd 3.24882e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33984999 vol min/aver 0.334! load imb.: force 9.8% pme mesh/force 1.102 Step Time 33985000 67970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53284e+03 2.43139e+04 1.79861e+04 1.88624e+02 3.34121e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60615e+04 -1.58044e+03 -2.59776e+05 6.28921e+02 -1.44303e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48043e+04 -8.94991e+04 1.20371e+06 2.93344e+02 -1.75099e+02 Constr. rmsd 3.09552e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33985999 vol min/aver 0.311! load imb.: force 10.0% pme mesh/force 1.126 Step Time 33986000 67972.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44936e+03 2.44359e+04 1.78583e+04 1.90889e+02 3.37117e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63642e+04 -2.12992e+03 -2.59347e+05 6.05819e+02 -1.44201e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49000e+04 -8.93010e+04 1.20382e+06 2.93857e+02 2.43375e+02 Constr. rmsd 3.02015e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33986999 vol min/aver 0.296! load imb.: force 11.8% pme mesh/force 1.057 Step Time 33987000 67974.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66569e+03 2.44094e+04 1.79088e+04 1.60538e+02 3.31087e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62789e+04 -1.88213e+03 -2.58823e+05 6.69327e+02 -1.43301e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54782e+04 -8.78232e+04 1.20387e+06 2.96951e+02 7.54181e+01 Constr. rmsd 3.06413e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33987999 vol min/aver 0.296! load imb.: force 10.0% pme mesh/force 1.117 Step Time 33988000 67976.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46194e+03 2.43160e+04 1.80830e+04 1.96835e+02 3.47201e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60964e+04 -2.94355e+03 -2.58011e+05 6.58731e+02 -1.43670e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60107e+04 -8.76589e+04 1.20397e+06 2.99801e+02 -3.11608e+02 Constr. rmsd 2.99701e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33988999 vol min/aver 0.326! load imb.: force 11.2% pme mesh/force 1.093 Step Time 33989000 67978.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62070e+03 2.44581e+04 1.79635e+04 1.86167e+02 3.47929e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61523e+04 -1.41789e+03 -2.59857e+05 6.35976e+02 -1.43779e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52608e+04 -8.85186e+04 1.20408e+06 2.95788e+02 2.27446e+02 Constr. rmsd 2.97410e-06 DD step 33989999 vol min/aver 0.305 load imb.: force 11.5% pme mesh/force 1.141 Step Time 33990000 67980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60385e+03 2.42270e+04 1.80393e+04 1.80166e+02 3.57131e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62314e+04 -1.68158e+03 -2.59621e+05 6.04251e+02 -1.43845e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61084e+04 -8.77364e+04 1.20402e+06 3.00324e+02 -5.38324e+01 Constr. rmsd 3.04406e-06 DD step 33990999 vol min/aver 0.329 load imb.: force 14.0% pme mesh/force 1.087 Step Time 33991000 67982.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39701e+03 2.44174e+04 1.79725e+04 1.97911e+02 3.43072e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59129e+04 -2.66779e+03 -2.58240e+05 6.31415e+02 -1.43948e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55649e+04 -8.83831e+04 1.20395e+06 2.97415e+02 2.21294e+02 Constr. rmsd 2.89169e-06 DD step 33991999 vol min/aver 0.349 load imb.: force 13.2% pme mesh/force 1.132 Step Time 33992000 67984.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63244e+03 2.41223e+04 1.78066e+04 1.76034e+02 3.41127e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59879e+04 -1.93692e+03 -2.58915e+05 6.33974e+02 -1.44081e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55434e+04 -8.85378e+04 1.20397e+06 2.97300e+02 -3.13182e+02 Constr. rmsd 2.96933e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33992999 vol min/aver 0.337! load imb.: force 10.3% pme mesh/force 1.087 Step Time 33993000 67986.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45546e+03 2.45912e+04 1.80441e+04 1.91442e+02 3.36120e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60477e+04 -2.59364e+03 -2.58066e+05 5.86203e+02 -1.43382e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54571e+04 -8.79252e+04 1.20408e+06 2.96838e+02 -1.29253e+02 Constr. rmsd 3.16669e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33993999 vol min/aver 0.345! load imb.: force 9.5% pme mesh/force 1.119 Step Time 33994000 67988.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33156e+03 2.43647e+04 1.80026e+04 2.07076e+02 3.46925e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61158e+04 -2.17343e+03 -2.59257e+05 6.31517e+02 -1.44308e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61373e+04 -8.81703e+04 1.20412e+06 3.00479e+02 5.49631e+01 Constr. rmsd 3.08620e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33994999 vol min/aver 0.342! load imb.: force 9.7% pme mesh/force 1.069 Step Time 33995000 67990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47656e+03 2.46159e+04 1.79395e+04 1.73541e+02 3.41086e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59097e+04 -2.01701e+03 -2.58991e+05 6.06852e+02 -1.43875e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48613e+04 -8.90136e+04 1.20427e+06 2.93649e+02 1.00590e+02 Constr. rmsd 3.03491e-06 DD step 33995999 vol min/aver 0.353 load imb.: force 10.6% pme mesh/force 1.122 Step Time 33996000 67992.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58044e+03 2.42838e+04 1.79216e+04 1.99712e+02 3.45247e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60989e+04 -2.53889e+03 -2.58934e+05 6.58659e+02 -1.44277e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44090e+04 -8.98682e+04 1.20422e+06 2.91228e+02 1.00470e+02 Constr. rmsd 2.80313e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33996999 vol min/aver 0.342! load imb.: force 14.9% pme mesh/force 1.025 Step Time 33997000 67994.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62543e+03 2.45921e+04 1.81404e+04 1.96884e+02 3.43117e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61294e+04 -1.93430e+03 -2.59087e+05 6.39868e+02 -1.43266e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46452e+04 -8.86204e+04 1.20421e+06 2.92492e+02 -2.62823e+01 Constr. rmsd 3.07768e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 33997999 vol min/aver 0.327! load imb.: force 10.9% pme mesh/force 1.095 Step Time 33998000 67996.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55980e+03 2.43699e+04 1.80835e+04 1.92300e+02 3.52249e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62679e+04 -2.09850e+03 -2.59151e+05 6.34660e+02 -1.43619e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45600e+04 -8.90593e+04 1.20438e+06 2.92037e+02 -6.03447e+01 Constr. rmsd 2.82386e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33998999 vol min/aver 0.309! load imb.: force 12.3% pme mesh/force 1.044 Step Time 33999000 67998.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52340e+03 2.45953e+04 1.81171e+04 1.99055e+02 3.44662e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62048e+04 -1.85962e+03 -2.59286e+05 6.84868e+02 -1.43375e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52252e+04 -8.81495e+04 1.20447e+06 2.95597e+02 -7.06986e+01 Constr. rmsd 2.93401e-06 DD step 33999999 vol min/aver 0.318 load imb.: force 9.3% pme mesh/force 1.105 Step Time 34000000 68000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45881e+03 2.44900e+04 1.78863e+04 2.17962e+02 3.36460e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65382e+04 -1.77133e+03 -2.59496e+05 6.60815e+02 -1.43651e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47515e+04 -8.88992e+04 1.20433e+06 2.93062e+02 4.72422e+01 Constr. rmsd 3.01716e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34000999 vol min/aver 0.330! load imb.: force 10.5% pme mesh/force 1.083 Step Time 34001000 68002.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46786e+03 2.42868e+04 1.80886e+04 2.19372e+02 3.39301e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62007e+04 -2.49935e+03 -2.58809e+05 5.98068e+02 -1.44054e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47464e+04 -8.93073e+04 1.20436e+06 2.93034e+02 -2.94945e+02 Constr. rmsd 2.99447e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34001999 vol min/aver 0.341! load imb.: force 8.4% pme mesh/force 1.098 Step Time 34002000 68004.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31685e+03 2.47352e+04 1.79368e+04 1.89732e+02 3.36328e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62822e+04 -2.69330e+03 -2.58713e+05 6.37594e+02 -1.43945e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57547e+04 -8.81899e+04 1.20438e+06 2.98431e+02 -5.13371e+02 Constr. rmsd 3.03782e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34002999 vol min/aver 0.360! load imb.: force 9.6% pme mesh/force 1.067 Step Time 34003000 68006.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45295e+03 2.47491e+04 1.78841e+04 1.71052e+02 3.41702e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62177e+04 -2.46724e+03 -2.58359e+05 6.10699e+02 -1.43324e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63178e+04 -8.70059e+04 1.20443e+06 3.01445e+02 9.75123e+01 Constr. rmsd 3.07174e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34003999 vol min/aver 0.358! load imb.: force 9.6% pme mesh/force 1.098 Step Time 34004000 68008.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43996e+03 2.43675e+04 1.80367e+04 2.44212e+02 3.40986e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64614e+04 -2.62236e+03 -2.58619e+05 6.03904e+02 -1.43678e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57277e+04 -8.79504e+04 1.20459e+06 2.98287e+02 -6.53481e+01 Constr. rmsd 2.91840e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34004999 vol min/aver 0.346! load imb.: force 12.6% pme mesh/force 1.115 Step Time 34005000 68010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49324e+03 2.43467e+04 1.80237e+04 2.19774e+02 3.49829e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62740e+04 -2.37028e+03 -2.59065e+05 5.92492e+02 -1.43987e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61047e+04 -8.78824e+04 1.20465e+06 3.00305e+02 2.76802e+02 Constr. rmsd 3.26102e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34005999 vol min/aver 0.351! load imb.: force 14.3% pme mesh/force 1.097 Step Time 34006000 68012.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48833e+03 2.42923e+04 1.80587e+04 2.01576e+02 3.39900e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60387e+04 -2.47525e+03 -2.58553e+05 6.17692e+02 -1.43932e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56988e+04 -8.82330e+04 1.20455e+06 2.98132e+02 -1.61370e+02 Constr. rmsd 3.02264e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34006999 vol min/aver 0.344! load imb.: force 11.3% pme mesh/force 1.135 Step Time 34007000 68014.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57290e+03 2.41578e+04 1.79974e+04 2.18858e+02 3.51447e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64982e+04 -2.18790e+03 -2.59135e+05 6.31133e+02 -1.43732e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47418e+04 -8.89905e+04 1.20466e+06 2.93010e+02 -5.82396e+02 Constr. rmsd 3.08735e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34007999 vol min/aver 0.360! load imb.: force 8.7% pme mesh/force 1.068 Step Time 34008000 68016.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39889e+03 2.40993e+04 1.78064e+04 1.92646e+02 3.36887e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62862e+04 -2.90787e+03 -2.58794e+05 6.37073e+02 -1.44912e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49439e+04 -8.99686e+04 1.20479e+06 2.94091e+02 -7.14126e+02 Constr. rmsd 2.91359e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34008999 vol min/aver 0.359! load imb.: force 10.2% pme mesh/force 1.093 Step Time 34009000 68018.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59160e+03 2.41093e+04 1.78585e+04 1.99124e+02 3.36811e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63645e+04 -1.73941e+03 -2.60197e+05 6.63613e+02 -1.44782e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43230e+04 -9.04591e+04 1.20483e+06 2.90768e+02 1.35341e+02 Constr. rmsd 2.77955e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34009999 vol min/aver 0.364! load imb.: force 12.7% pme mesh/force 1.041 Step Time 34010000 68020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33029e+03 2.41586e+04 1.77945e+04 1.53778e+02 3.53461e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63061e+04 -1.95572e+03 -2.60402e+05 6.24556e+02 -1.45455e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43596e+04 -9.10957e+04 1.20495e+06 2.90964e+02 4.18317e+02 Constr. rmsd 2.83452e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34010999 vol min/aver 0.364! load imb.: force 10.4% pme mesh/force 1.096 Step Time 34011000 68022.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43141e+03 2.43197e+04 1.79915e+04 2.19463e+02 3.50493e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60626e+04 -1.40679e+03 -2.60466e+05 6.26728e+02 -1.44716e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49533e+04 -8.97632e+04 1.20491e+06 2.94141e+02 3.23531e+02 Constr. rmsd 3.11508e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34011999 vol min/aver 0.333! load imb.: force 9.9% pme mesh/force 1.103 Step Time 34012000 68024.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39906e+03 2.47106e+04 1.81497e+04 1.56958e+02 3.42641e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60820e+04 -1.88503e+03 -2.59445e+05 6.24557e+02 -1.43781e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55289e+04 -8.82517e+04 1.20482e+06 2.97223e+02 5.35625e+01 Constr. rmsd 2.90248e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34012999 vol min/aver 0.347! load imb.: force 11.3% pme mesh/force 1.106 Step Time 34013000 68026.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64865e+03 2.44467e+04 1.81250e+04 1.68574e+02 3.40479e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60962e+04 -1.64287e+03 -2.59121e+05 6.21664e+02 -1.43252e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49676e+04 -8.82844e+04 1.20483e+06 2.94218e+02 2.55332e+02 Constr. rmsd 2.99866e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34013999 vol min/aver 0.323! load imb.: force 10.9% pme mesh/force 1.118 Step Time 34014000 68028.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41032e+03 2.47327e+04 1.81937e+04 2.14221e+02 3.35893e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60527e+04 -2.23606e+03 -2.58188e+05 5.96837e+02 -1.42865e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59070e+04 -8.69579e+04 1.20492e+06 2.99246e+02 2.38816e+02 Constr. rmsd 2.94113e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34014999 vol min/aver 0.327! load imb.: force 9.7% pme mesh/force 1.108 Step Time 34015000 68030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44727e+03 2.42209e+04 1.80524e+04 1.62961e+02 3.52519e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60470e+04 -3.11774e+03 -2.57753e+05 6.36788e+02 -1.43778e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55833e+04 -8.81951e+04 1.20492e+06 2.97514e+02 1.66692e+02 Constr. rmsd 3.21966e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34015999 vol min/aver 0.324! load imb.: force 13.5% pme mesh/force 1.090 Step Time 34016000 68032.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35915e+03 2.44105e+04 1.78914e+04 1.77591e+02 3.40065e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59672e+04 -2.09293e+03 -2.58749e+05 6.17596e+02 -1.44018e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53901e+04 -8.86281e+04 1.20490e+06 2.96480e+02 -4.61804e+02 Constr. rmsd 3.32931e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34016999 vol min/aver 0.322! load imb.: force 13.5% pme mesh/force 1.101 Step Time 34017000 68034.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52480e+03 2.44656e+04 1.78744e+04 1.79715e+02 3.46337e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61507e+04 -1.89297e+03 -2.59483e+05 6.26997e+02 -1.44091e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49753e+04 -8.91155e+04 1.20498e+06 2.94260e+02 7.43052e+01 Constr. rmsd 3.02818e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34017999 vol min/aver 0.325! load imb.: force 10.5% pme mesh/force 1.123 Step Time 34018000 68036.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.15002e+03 2.43546e+04 1.80181e+04 1.84757e+02 3.45897e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61253e+04 -2.18253e+03 -2.59702e+05 6.12103e+02 -1.44980e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46818e+04 -9.02986e+04 1.20505e+06 2.92688e+02 4.90736e+02 Constr. rmsd 2.89261e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34018999 vol min/aver 0.307! load imb.: force 7.7% pme mesh/force 1.079 Step Time 34019000 68038.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59439e+03 2.46669e+04 1.79496e+04 1.76435e+02 3.37519e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58810e+04 -2.59544e+03 -2.58412e+05 6.03729e+02 -1.43760e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45206e+04 -8.92394e+04 1.20498e+06 2.91825e+02 -3.50780e+02 Constr. rmsd 2.90627e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34019999 vol min/aver 0.302! load imb.: force 12.0% pme mesh/force 1.098 Step Time 34020000 68040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51119e+03 2.40420e+04 1.80377e+04 1.83136e+02 3.51330e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59813e+04 -2.02225e+03 -2.59363e+05 5.91586e+02 -1.44525e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52352e+04 -8.92900e+04 1.20507e+06 2.95651e+02 4.94132e+02 Constr. rmsd 2.97645e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34020999 vol min/aver 0.306! load imb.: force 12.5% pme mesh/force 1.115 Step Time 34021000 68042.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36182e+03 2.44064e+04 1.78712e+04 1.89074e+02 3.47254e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58705e+04 -2.33644e+03 -2.59036e+05 6.07770e+02 -1.44593e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48369e+04 -8.97557e+04 1.20511e+06 2.93519e+02 4.96593e+00 Constr. rmsd 2.81865e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34021999 vol min/aver 0.315! load imb.: force 13.2% pme mesh/force 1.059 Step Time 34022000 68044.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49392e+03 2.43554e+04 1.80746e+04 1.69577e+02 3.51222e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59934e+04 -1.43093e+03 -2.60317e+05 6.47072e+02 -1.44502e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48521e+04 -8.96495e+04 1.20517e+06 2.93600e+02 8.63937e+01 Constr. rmsd 3.06338e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34022999 vol min/aver 0.327! load imb.: force 9.6% pme mesh/force 1.142 Step Time 34023000 68046.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34329e+03 2.46925e+04 1.80142e+04 1.56533e+02 3.42861e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60548e+04 -2.71363e+03 -2.58745e+05 6.69849e+02 -1.44099e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50453e+04 -8.90532e+04 1.20527e+06 2.94634e+02 -1.91405e+02 Constr. rmsd 3.07657e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34023999 vol min/aver 0.322! load imb.: force 13.8% pme mesh/force 1.121 Step Time 34024000 68048.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43937e+03 2.46673e+04 1.79881e+04 1.77271e+02 3.46305e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56745e+04 -1.46362e+03 -2.59023e+05 6.06542e+02 -1.43471e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53281e+04 -8.81427e+04 1.20534e+06 2.96148e+02 4.06913e+02 Constr. rmsd 3.00462e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34024999 vol min/aver 0.313! load imb.: force 11.3% pme mesh/force 1.127 Step Time 34025000 68050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44767e+03 2.43148e+04 1.80744e+04 1.67721e+02 3.36976e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61285e+04 -2.41263e+03 -2.59318e+05 6.29030e+02 -1.44599e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46744e+04 -8.99247e+04 1.20534e+06 2.92649e+02 -2.69245e+02 Constr. rmsd 3.07961e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34025999 vol min/aver 0.322! load imb.: force 10.0% pme mesh/force 1.080 Step Time 34026000 68052.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48940e+03 2.46455e+04 1.80017e+04 1.78558e+02 3.52751e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60335e+04 -2.10379e+03 -2.59054e+05 5.91333e+02 -1.43690e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50379e+04 -8.86524e+04 1.20527e+06 2.94594e+02 5.80460e+02 Constr. rmsd 3.02097e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34026999 vol min/aver 0.339! load imb.: force 12.7% pme mesh/force 1.108 Step Time 34027000 68054.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60593e+03 2.42556e+04 1.79943e+04 1.67642e+02 3.51669e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58526e+04 -1.64296e+03 -2.59639e+05 5.85831e+02 -1.44304e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50521e+04 -8.92516e+04 1.20540e+06 2.94670e+02 1.09200e+01 Constr. rmsd 2.84738e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34027999 vol min/aver 0.324! load imb.: force 10.7% pme mesh/force 1.060 Step Time 34028000 68056.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40055e+03 2.44515e+04 1.77656e+04 1.37066e+02 3.38768e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61688e+04 -2.15978e+03 -2.58931e+05 6.11774e+02 -1.44167e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53046e+04 -8.88629e+04 1.20530e+06 2.96022e+02 -3.87672e+01 Constr. rmsd 3.17499e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34028999 vol min/aver 0.337! load imb.: force 13.8% pme mesh/force 1.118 Step Time 34029000 68058.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61532e+03 2.46639e+04 1.78610e+04 1.87384e+02 3.43596e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56592e+04 -1.75393e+03 -2.58875e+05 6.03128e+02 -1.43603e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56134e+04 -8.79893e+04 1.20547e+06 2.97675e+02 4.22355e+02 Constr. rmsd 3.18156e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34029999 vol min/aver 0.343! load imb.: force 10.0% pme mesh/force 1.050 Step Time 34030000 68060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59273e+03 2.41625e+04 1.79829e+04 2.36829e+02 3.40583e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57555e+04 -2.00358e+03 -2.59369e+05 5.84627e+02 -1.44652e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57570e+04 -8.88947e+04 1.20554e+06 2.98444e+02 8.31074e+00 Constr. rmsd 3.01450e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34030999 vol min/aver 0.328! load imb.: force 11.2% pme mesh/force 1.084 Step Time 34031000 68062.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32484e+03 2.37965e+04 1.80366e+04 2.00801e+02 3.60818e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65307e+04 -2.57050e+03 -2.59701e+05 6.18015e+02 -1.45156e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48596e+04 -9.02960e+04 1.20558e+06 2.93640e+02 2.25638e+02 Constr. rmsd 3.02054e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34031999 vol min/aver 0.349! load imb.: force 11.9% pme mesh/force 1.135 Step Time 34032000 68064.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48771e+03 2.45719e+04 1.79733e+04 1.57185e+02 3.42150e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61988e+04 -2.58467e+03 -2.58799e+05 6.25398e+02 -1.43948e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49596e+04 -8.89880e+04 1.20563e+06 2.94175e+02 -8.48464e+01 Constr. rmsd 3.02959e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34032999 vol min/aver 0.347! load imb.: force 11.0% pme mesh/force 1.087 Step Time 34033000 68066.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46889e+03 2.40595e+04 1.80675e+04 1.97375e+02 3.41150e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61379e+04 -2.76693e+03 -2.59178e+05 6.42631e+02 -1.44960e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54019e+04 -8.95582e+04 1.20567e+06 2.96543e+02 -3.56821e+02 Constr. rmsd 3.04641e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34033999 vol min/aver 0.340! load imb.: force 11.4% pme mesh/force 1.054 Step Time 34034000 68068.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61960e+03 2.42471e+04 1.79982e+04 1.50611e+02 3.54496e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61731e+04 -2.41849e+03 -2.59399e+05 6.01925e+02 -1.44482e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48369e+04 -8.96452e+04 1.20569e+06 2.93519e+02 -3.03949e+02 Constr. rmsd 2.87593e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34034999 vol min/aver 0.330! load imb.: force 8.5% pme mesh/force 1.139 Step Time 34035000 68070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52914e+03 2.45576e+04 1.81038e+04 1.56594e+02 3.47731e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60816e+04 -2.48485e+03 -2.59355e+05 6.00308e+02 -1.44333e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55409e+04 -8.87925e+04 1.20571e+06 2.97287e+02 -2.26720e+01 Constr. rmsd 3.03685e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34035999 vol min/aver 0.326! load imb.: force 10.3% pme mesh/force 1.096 Step Time 34036000 68072.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35778e+03 2.44142e+04 1.79423e+04 1.93009e+02 3.53614e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60680e+04 -2.00355e+03 -2.59438e+05 6.06321e+02 -1.44324e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52384e+04 -8.90853e+04 1.20580e+06 2.95667e+02 6.28276e+02 Constr. rmsd 3.03737e-06 DD step 34036999 vol min/aver 0.349 load imb.: force 11.6% pme mesh/force 1.095 Step Time 34037000 68074.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45392e+03 2.42818e+04 1.79312e+04 1.65963e+02 3.51222e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60852e+04 -2.85266e+03 -2.58973e+05 6.14357e+02 -1.44781e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47859e+04 -8.99955e+04 1.20593e+06 2.93246e+02 1.63588e+02 Constr. rmsd 3.04933e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34037999 vol min/aver 0.324! load imb.: force 10.4% pme mesh/force 1.050 Step Time 34038000 68076.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43853e+03 2.46381e+04 1.82243e+04 1.61317e+02 3.59568e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61980e+04 -2.58507e+03 -2.59248e+05 6.33077e+02 -1.43944e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58717e+04 -8.80722e+04 1.20610e+06 2.99057e+02 3.20934e+02 Constr. rmsd 2.92192e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34038999 vol min/aver 0.342! load imb.: force 10.7% pme mesh/force 1.082 Step Time 34039000 68078.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48347e+03 2.44312e+04 1.79203e+04 2.04885e+02 3.41346e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60843e+04 -1.68279e+03 -2.60292e+05 6.79728e+02 -1.44757e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51180e+04 -8.96394e+04 1.20603e+06 2.95023e+02 1.31334e+02 Constr. rmsd 2.97488e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34039999 vol min/aver 0.338! load imb.: force 11.4% pme mesh/force 1.097 Step Time 34040000 68080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39064e+03 2.47239e+04 1.81213e+04 1.82128e+02 3.52965e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65122e+04 -2.63903e+03 -2.59147e+05 6.18461e+02 -1.43708e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51570e+04 -8.85508e+04 1.20597e+06 2.95232e+02 5.54629e+02 Constr. rmsd 2.95382e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34040999 vol min/aver 0.314! load imb.: force 12.7% pme mesh/force 1.114 Step Time 34041000 68082.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41148e+03 2.43326e+04 1.80588e+04 1.88476e+02 3.36529e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62392e+04 -2.24857e+03 -2.59360e+05 6.22262e+02 -1.44391e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51261e+04 -8.92645e+04 1.20590e+06 2.95067e+02 -3.96984e+02 Constr. rmsd 2.98474e-06 DD step 34041999 vol min/aver 0.332 load imb.: force 11.3% pme mesh/force 1.111 Step Time 34042000 68084.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57372e+03 2.41788e+04 1.81208e+04 2.02606e+02 3.43050e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62079e+04 -1.90000e+03 -2.59924e+05 6.28046e+02 -1.44481e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48875e+04 -8.95937e+04 1.20595e+06 2.93790e+02 -1.98844e+02 Constr. rmsd 2.99093e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34042999 vol min/aver 0.319! load imb.: force 12.5% pme mesh/force 1.067 Step Time 34043000 68086.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50107e+03 2.41942e+04 1.80583e+04 1.72447e+02 3.46156e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64779e+04 -1.92265e+03 -2.59984e+05 6.23307e+02 -1.44418e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57670e+04 -8.86509e+04 1.20603e+06 2.98497e+02 3.04678e+02 Constr. rmsd 2.86853e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34043999 vol min/aver 0.331! load imb.: force 10.2% pme mesh/force 1.103 Step Time 34044000 68088.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56397e+03 2.42170e+04 1.80936e+04 2.40095e+02 3.32848e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62996e+04 -2.16162e+03 -2.59256e+05 6.31082e+02 -1.44043e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53577e+04 -8.86857e+04 1.20600e+06 2.96306e+02 -6.17895e+01 Constr. rmsd 3.06505e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34044999 vol min/aver 0.309! load imb.: force 9.7% pme mesh/force 1.082 Step Time 34045000 68090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54000e+03 2.41605e+04 1.78916e+04 1.78252e+02 3.46098e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62328e+04 -2.09940e+03 -2.59272e+05 5.93199e+02 -1.44314e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48863e+04 -8.94275e+04 1.20599e+06 2.93783e+02 -1.54022e+02 Constr. rmsd 3.02463e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34045999 vol min/aver 0.310! load imb.: force 9.3% pme mesh/force 1.100 Step Time 34046000 68092.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49800e+03 2.41747e+04 1.78736e+04 1.95012e+02 3.46613e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64504e+04 -2.05131e+03 -2.59455e+05 6.38944e+02 -1.44210e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55842e+04 -8.86258e+04 1.20595e+06 2.97518e+02 8.24293e+01 Constr. rmsd 3.02478e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34046999 vol min/aver 0.324! load imb.: force 10.2% pme mesh/force 1.082 Step Time 34047000 68094.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52254e+03 2.44127e+04 1.79788e+04 1.63077e+02 3.41791e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63439e+04 -2.44194e+03 -2.58556e+05 6.78002e+02 -1.43481e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51570e+04 -8.83238e+04 1.20615e+06 2.95232e+02 -2.36478e+01 Constr. rmsd 3.00722e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34047999 vol min/aver 0.335! load imb.: force 12.8% pme mesh/force 1.113 Step Time 34048000 68096.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39722e+03 2.42706e+04 1.79088e+04 1.77209e+02 3.34003e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64349e+04 -2.87761e+03 -2.57484e+05 6.51813e+02 -1.43181e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56990e+04 -8.74816e+04 1.20607e+06 2.98133e+02 -1.67611e+02 Constr. rmsd 3.09634e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34048999 vol min/aver 0.338! load imb.: force 9.9% pme mesh/force 1.095 Step Time 34049000 68098.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35832e+03 2.42237e+04 1.82094e+04 1.87805e+02 3.51056e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61844e+04 -2.81256e+03 -2.58024e+05 5.90890e+02 -1.43571e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51252e+04 -8.84457e+04 1.20616e+06 2.95062e+02 -2.35028e+02 Constr. rmsd 3.02101e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34049999 vol min/aver 0.336! load imb.: force 10.0% pme mesh/force 1.082 Step Time 34050000 68100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48556e+03 2.44078e+04 1.79408e+04 2.19681e+02 3.50394e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64829e+04 -2.25540e+03 -2.59409e+05 5.99623e+02 -1.44024e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53699e+04 -8.86541e+04 1.20637e+06 2.96371e+02 9.63542e+01 Constr. rmsd 3.05521e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34050999 vol min/aver 0.339! load imb.: force 11.3% pme mesh/force 1.080 Step Time 34051000 68102.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65849e+03 2.44158e+04 1.79452e+04 2.43950e+02 3.37474e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59846e+04 -2.02579e+03 -2.59382e+05 6.22428e+02 -1.44163e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50475e+04 -8.91156e+04 1.20645e+06 2.94646e+02 -6.07019e+01 Constr. rmsd 2.96038e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34051999 vol min/aver 0.353! load imb.: force 10.7% pme mesh/force 1.115 Step Time 34052000 68104.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50161e+03 2.42081e+04 1.79271e+04 1.94398e+02 3.38013e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61735e+04 -2.69499e+03 -2.58866e+05 6.38768e+02 -1.44537e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50002e+04 -8.95372e+04 1.20642e+06 2.94393e+02 1.43516e+02 Constr. rmsd 3.05426e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34052999 vol min/aver 0.370! load imb.: force 5.9% pme mesh/force 1.091 Step Time 34053000 68106.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39023e+03 2.42330e+04 1.78294e+04 1.64261e+02 3.37735e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61127e+04 -3.00218e+03 -2.58644e+05 6.25157e+02 -1.44914e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52280e+04 -8.96857e+04 1.20649e+06 2.95612e+02 -2.26790e+02 Constr. rmsd 3.00482e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34053999 vol min/aver 0.362! load imb.: force 11.6% pme mesh/force 1.098 Step Time 34054000 68108.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55022e+03 2.43337e+04 1.78997e+04 1.94151e+02 3.43041e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63696e+04 -2.17904e+03 -2.58943e+05 5.92494e+02 -1.43752e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51728e+04 -8.85788e+04 1.20657e+06 2.95316e+02 -1.44812e+02 Constr. rmsd 3.00371e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34054999 vol min/aver 0.344! load imb.: force 7.1% pme mesh/force 1.083 Step Time 34055000 68110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44887e+03 2.46508e+04 1.78301e+04 1.83536e+02 3.50022e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62202e+04 -2.84097e+03 -2.58166e+05 6.66357e+02 -1.43507e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57060e+04 -8.78006e+04 1.20664e+06 2.98170e+02 -7.92907e+01 Constr. rmsd 2.97026e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34055999 vol min/aver 0.351! load imb.: force 9.5% pme mesh/force 1.067 Step Time 34056000 68112.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63546e+03 2.48419e+04 1.79032e+04 2.04102e+02 3.36611e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60265e+04 -2.65229e+03 -2.58682e+05 6.01035e+02 -1.43756e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44087e+04 -8.93471e+04 1.20676e+06 2.91227e+02 -9.29250e+01 Constr. rmsd 2.93708e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34056999 vol min/aver 0.331! load imb.: force 7.5% pme mesh/force 1.101 Step Time 34057000 68114.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22427e+03 2.41217e+04 1.77802e+04 1.62715e+02 3.42582e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61997e+04 -2.07168e+03 -2.60138e+05 5.84813e+02 -1.45711e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50996e+04 -9.06111e+04 1.20673e+06 2.94925e+02 2.32748e+02 Constr. rmsd 2.90366e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34057999 vol min/aver 0.330! load imb.: force 11.7% pme mesh/force 1.084 Step Time 34058000 68116.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53504e+03 2.41646e+04 1.80325e+04 1.86572e+02 3.38898e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61097e+04 -2.42275e+03 -2.59586e+05 6.17384e+02 -1.44974e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54078e+04 -8.95664e+04 1.20679e+06 2.96574e+02 -2.94321e+02 Constr. rmsd 2.97505e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34058999 vol min/aver 0.330! load imb.: force 8.8% pme mesh/force 1.086 Step Time 34059000 68118.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46902e+03 2.45257e+04 1.80991e+04 2.04382e+02 3.53730e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63462e+04 -2.49445e+03 -2.58733e+05 6.29994e+02 -1.43416e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54281e+04 -8.79876e+04 1.20675e+06 2.96683e+02 -2.00936e+02 Constr. rmsd 3.14859e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34059999 vol min/aver 0.321! load imb.: force 8.6% pme mesh/force 1.105 Step Time 34060000 68120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42285e+03 2.42720e+04 1.79825e+04 1.78625e+02 3.52616e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64386e+04 -1.83173e+03 -2.59344e+05 6.11374e+02 -1.43743e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63835e+04 -8.73597e+04 1.20662e+06 3.01797e+02 2.66066e+02 Constr. rmsd 3.03183e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34060999 vol min/aver 0.334! load imb.: force 8.9% pme mesh/force 1.085 Step Time 34061000 68122.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47553e+03 2.45510e+04 1.78872e+04 1.51050e+02 3.55079e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61922e+04 -2.20962e+03 -2.59044e+05 6.28284e+02 -1.43818e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54304e+04 -8.83875e+04 1.20691e+06 2.96695e+02 3.08604e+02 Constr. rmsd 3.01538e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34061999 vol min/aver 0.330! load imb.: force 10.6% pme mesh/force 1.116 Step Time 34062000 68124.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39925e+03 2.47403e+04 1.78552e+04 2.02307e+02 3.51663e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61805e+04 -2.01381e+03 -2.59309e+05 6.30180e+02 -1.43798e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50210e+04 -8.87775e+04 1.20693e+06 2.94504e+02 4.25125e+02 Constr. rmsd 3.11636e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34062999 vol min/aver 0.313! load imb.: force 11.6% pme mesh/force 1.099 Step Time 34063000 68126.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52255e+03 2.43589e+04 1.79204e+04 1.48826e+02 3.43204e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62183e+04 -2.08305e+03 -2.58866e+05 5.82133e+02 -1.43766e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53916e+04 -8.83742e+04 1.20680e+06 2.96488e+02 1.68235e+02 Constr. rmsd 2.97323e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34063999 vol min/aver 0.324! load imb.: force 8.5% pme mesh/force 1.087 Step Time 34064000 68128.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44495e+03 2.39592e+04 1.81129e+04 1.85489e+02 3.45712e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59693e+04 -2.32364e+03 -2.58876e+05 6.25802e+02 -1.44445e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53400e+04 -8.91049e+04 1.20677e+06 2.96211e+02 7.91313e+01 Constr. rmsd 3.03917e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34064999 vol min/aver 0.319! load imb.: force 12.0% pme mesh/force 1.069 Step Time 34065000 68130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51667e+03 2.45184e+04 1.80039e+04 2.07911e+02 3.36850e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57707e+04 -3.08680e+03 -2.58412e+05 6.02256e+02 -1.44510e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48584e+04 -8.96520e+04 1.20698e+06 2.93634e+02 -5.60309e+02 Constr. rmsd 2.83536e-06 DD step 34065999 vol min/aver 0.334 load imb.: force 8.7% pme mesh/force 1.077 Step Time 34066000 68132.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43215e+03 2.42656e+04 1.78758e+04 1.95278e+02 3.29393e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59337e+04 -1.85672e+03 -2.59484e+05 6.12944e+02 -1.44731e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51712e+04 -8.95600e+04 1.20706e+06 2.95308e+02 4.03614e+01 Constr. rmsd 3.07774e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34066999 vol min/aver 0.331! load imb.: force 14.0% pme mesh/force 1.118 Step Time 34067000 68134.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53123e+03 2.46979e+04 1.79699e+04 1.75322e+02 3.38536e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61742e+04 -1.96413e+03 -2.59134e+05 6.08947e+02 -1.43555e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60038e+04 -8.75510e+04 1.20705e+06 2.99765e+02 1.85414e+02 Constr. rmsd 3.03982e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34067999 vol min/aver 0.327! load imb.: force 9.6% pme mesh/force 1.120 Step Time 34068000 68136.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67396e+03 2.46284e+04 1.77583e+04 1.65333e+02 3.44642e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60658e+04 -2.20031e+03 -2.58925e+05 6.36850e+02 -1.43750e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58033e+04 -8.79471e+04 1.20704e+06 2.98691e+02 3.13352e+02 Constr. rmsd 2.99747e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34068999 vol min/aver 0.326! load imb.: force 9.2% pme mesh/force 1.134 Step Time 34069000 68138.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40653e+03 2.46166e+04 1.77575e+04 2.27725e+02 3.39936e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61931e+04 -2.33681e+03 -2.59346e+05 6.08253e+02 -1.44473e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52535e+04 -8.92199e+04 1.20711e+06 2.95749e+02 -9.85703e+01 Constr. rmsd 2.93601e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34069999 vol min/aver 0.287! load imb.: force 12.8% pme mesh/force 1.099 Step Time 34070000 68140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47314e+03 2.43863e+04 1.79978e+04 1.72689e+02 3.39167e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61032e+04 -2.63290e+03 -2.58177e+05 6.33707e+02 -1.43651e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53055e+04 -8.83455e+04 1.20688e+06 2.96027e+02 -4.60647e+02 Constr. rmsd 2.96199e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34070999 vol min/aver 0.302! load imb.: force 9.8% pme mesh/force 1.120 Step Time 34071000 68142.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65943e+03 2.46926e+04 1.77668e+04 1.67611e+02 3.53095e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62317e+04 -2.48441e+03 -2.59035e+05 6.29985e+02 -1.43841e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48978e+04 -8.89427e+04 1.20702e+06 2.93845e+02 -9.59980e+01 Constr. rmsd 2.92653e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34071999 vol min/aver 0.312! load imb.: force 10.6% pme mesh/force 1.084 Step Time 34072000 68144.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57755e+03 2.43698e+04 1.78845e+04 2.34307e+02 3.48739e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64054e+04 -2.00058e+03 -2.59717e+05 6.28750e+02 -1.44130e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58871e+04 -8.82428e+04 1.20704e+06 2.99140e+02 -4.66198e+01 Constr. rmsd 3.13685e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34072999 vol min/aver 0.313! load imb.: force 10.5% pme mesh/force 1.137 Step Time 34073000 68146.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52985e+03 2.48429e+04 1.77142e+04 2.14068e+02 3.37903e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58987e+04 -2.03178e+03 -2.58911e+05 6.23366e+02 -1.43741e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57934e+04 -8.79475e+04 1.20703e+06 2.98638e+02 2.07135e+02 Constr. rmsd 2.95958e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34073999 vol min/aver 0.309! load imb.: force 13.8% pme mesh/force 1.125 Step Time 34074000 68148.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39332e+03 2.43131e+04 1.78653e+04 2.18941e+02 3.46870e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62318e+04 -2.84498e+03 -2.58600e+05 5.99917e+02 -1.44354e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55623e+04 -8.87918e+04 1.20718e+06 2.97401e+02 -3.95301e+02 Constr. rmsd 2.95414e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34074999 vol min/aver 0.306! load imb.: force 13.5% pme mesh/force 1.080 Step Time 34075000 68150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61420e+03 2.42792e+04 1.79253e+04 1.53848e+02 3.43467e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59769e+04 -2.02472e+03 -2.59342e+05 6.56308e+02 -1.44326e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50137e+04 -8.93126e+04 1.20726e+06 2.94465e+02 -5.03131e+01 Constr. rmsd 2.88987e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34075999 vol min/aver 0.293! load imb.: force 9.1% pme mesh/force 1.110 Step Time 34076000 68152.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.77848e+03 2.45417e+04 1.79798e+04 1.90274e+02 3.44637e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60695e+04 -2.34638e+03 -2.59584e+05 6.40394e+02 -1.44284e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60843e+04 -8.81994e+04 1.20727e+06 3.00195e+02 -5.04023e+02 Constr. rmsd 3.09653e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34076999 vol min/aver 0.276! load imb.: force 12.2% pme mesh/force 1.110 Step Time 34077000 68154.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37830e+03 2.45373e+04 1.78290e+04 1.91081e+02 3.42282e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60304e+04 -2.26999e+03 -2.58592e+05 6.07488e+02 -1.43865e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50960e+04 -8.87692e+04 1.20728e+06 2.94906e+02 1.37489e+02 Constr. rmsd 3.02065e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34077999 vol min/aver 0.268! load imb.: force 9.4% pme mesh/force 1.092 Step Time 34078000 68156.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38976e+03 2.44748e+04 1.79997e+04 1.90167e+02 3.48651e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60336e+04 -2.40144e+03 -2.58679e+05 6.31712e+02 -1.43875e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51822e+04 -8.86924e+04 1.20737e+06 2.95367e+02 2.24855e+02 Constr. rmsd 2.99476e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34078999 vol min/aver 0.297! load imb.: force 11.1% pme mesh/force 1.125 Step Time 34079000 68158.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43620e+03 2.44712e+04 1.80505e+04 1.86020e+02 3.55380e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62166e+04 -2.17687e+03 -2.58617e+05 6.44783e+02 -1.43234e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49636e+04 -8.82706e+04 1.20737e+06 2.94197e+02 2.44995e+02 Constr. rmsd 2.93550e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34079999 vol min/aver 0.277! load imb.: force 12.4% pme mesh/force 1.108 Step Time 34080000 68160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66739e+03 2.38549e+04 1.79236e+04 1.52715e+02 3.55825e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62885e+04 -1.86425e+03 -2.59592e+05 6.02302e+02 -1.44408e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56475e+04 -8.87607e+04 1.20746e+06 2.97857e+02 3.93266e+02 Constr. rmsd 3.05812e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34080999 vol min/aver 0.296! load imb.: force 11.1% pme mesh/force 1.113 Step Time 34081000 68162.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62682e+03 2.43028e+04 1.80268e+04 1.86669e+02 3.45418e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61712e+04 -2.53464e+03 -2.57697e+05 6.88672e+02 -1.42775e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50947e+04 -8.76800e+04 1.20738e+06 2.94899e+02 -2.29041e+02 Constr. rmsd 3.00259e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34081999 vol min/aver 0.320! load imb.: force 7.8% pme mesh/force 1.102 Step Time 34082000 68164.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55166e+03 2.46708e+04 1.80444e+04 1.92514e+02 3.50833e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64453e+04 -2.01413e+03 -2.59013e+05 6.17332e+02 -1.42997e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50379e+04 -8.79590e+04 1.20741e+06 2.94594e+02 -1.60976e+02 Constr. rmsd 3.09288e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34082999 vol min/aver 0.324! load imb.: force 11.1% pme mesh/force 1.096 Step Time 34083000 68166.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36543e+03 2.40795e+04 1.78745e+04 2.04786e+02 3.40935e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62942e+04 -2.57782e+03 -2.58477e+05 5.81948e+02 -1.44245e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55806e+04 -8.86642e+04 1.20744e+06 2.97499e+02 -3.57421e+02 Constr. rmsd 3.00968e-06 DD step 34083999 vol min/aver 0.324 load imb.: force 8.4% pme mesh/force 1.120 Step Time 34084000 68168.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45472e+03 2.42598e+04 1.79183e+04 1.90279e+02 3.44734e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59846e+04 -1.68299e+03 -2.59783e+05 6.33036e+02 -1.44578e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57574e+04 -8.88210e+04 1.20761e+06 2.98446e+02 1.91868e+02 Constr. rmsd 3.00862e-06 DD step 34084999 vol min/aver 0.302 load imb.: force 9.2% pme mesh/force 1.121 Step Time 34085000 68170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39827e+03 2.43462e+04 1.79856e+04 1.55659e+02 3.38710e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61412e+04 -2.44841e+03 -2.58258e+05 6.47635e+02 -1.43644e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47601e+04 -8.88842e+04 1.20757e+06 2.93108e+02 -2.03306e+02 Constr. rmsd 3.03055e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34085999 vol min/aver 0.322! load imb.: force 10.2% pme mesh/force 1.109 Step Time 34086000 68172.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38564e+03 2.49334e+04 1.78567e+04 1.55739e+02 3.48461e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61274e+04 -1.63698e+03 -2.60099e+05 6.08146e+02 -1.44185e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54555e+04 -8.87292e+04 1.20769e+06 2.96830e+02 4.56083e+02 Constr. rmsd 2.90696e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34086999 vol min/aver 0.313! load imb.: force 8.7% pme mesh/force 1.139 Step Time 34087000 68174.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56744e+03 2.45078e+04 1.79153e+04 1.92098e+02 3.43271e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60975e+04 -2.23774e+03 -2.58278e+05 6.26678e+02 -1.43176e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57923e+04 -8.73840e+04 1.20763e+06 2.98632e+02 -4.18906e+02 Constr. rmsd 2.84936e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34087999 vol min/aver 0.310! load imb.: force 11.6% pme mesh/force 1.090 Step Time 34088000 68176.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54492e+03 2.47125e+04 1.79389e+04 1.70226e+02 3.42280e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59985e+04 -1.98132e+03 -2.59010e+05 6.49875e+02 -1.43554e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55331e+04 -8.80209e+04 1.20753e+06 2.97245e+02 7.08130e+02 Constr. rmsd 3.03034e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34088999 vol min/aver 0.322! load imb.: force 5.9% pme mesh/force 1.143 Step Time 34089000 68178.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57178e+03 2.44823e+04 1.78451e+04 1.84534e+02 3.50214e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60882e+04 -2.04577e+03 -2.58850e+05 6.25546e+02 -1.43597e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60726e+04 -8.75240e+04 1.20757e+06 3.00133e+02 -8.11746e+00 Constr. rmsd 3.05993e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34089999 vol min/aver 0.295! load imb.: force 7.9% pme mesh/force 1.131 Step Time 34090000 68180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61730e+03 2.45467e+04 1.77601e+04 2.11326e+02 3.33407e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59523e+04 -2.34696e+03 -2.58211e+05 6.14384e+02 -1.43522e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59418e+04 -8.75799e+04 1.20762e+06 2.99432e+02 -1.47027e+02 Constr. rmsd 2.98925e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34090999 vol min/aver 0.323! load imb.: force 7.9% pme mesh/force 1.126 Step Time 34091000 68182.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44505e+03 2.44469e+04 1.76574e+04 1.92245e+02 3.45094e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62291e+04 -1.60114e+03 -2.59063e+05 6.42560e+02 -1.43600e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51805e+04 -8.84196e+04 1.20771e+06 2.95358e+02 3.02374e+02 Constr. rmsd 3.03907e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34091999 vol min/aver 0.347! load imb.: force 7.7% pme mesh/force 1.115 Step Time 34092000 68184.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34458e+03 2.42594e+04 1.79460e+04 1.64659e+02 3.40092e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58259e+04 -2.37673e+03 -2.58542e+05 6.28226e+02 -1.44349e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55171e+04 -8.88322e+04 1.20788e+06 2.97159e+02 1.03917e+01 Constr. rmsd 3.11094e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34092999 vol min/aver 0.324! load imb.: force 12.5% pme mesh/force 1.081 Step Time 34093000 68186.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49555e+03 2.43234e+04 1.78729e+04 2.20615e+02 3.48033e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60758e+04 -1.68974e+03 -2.59241e+05 6.29991e+02 -1.43832e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53786e+04 -8.84537e+04 1.20787e+06 2.96418e+02 -3.28364e+02 Constr. rmsd 2.95774e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34093999 vol min/aver 0.334! load imb.: force 12.3% pme mesh/force 1.116 Step Time 34094000 68188.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43903e+03 2.42189e+04 1.79629e+04 1.77247e+02 3.50357e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60940e+04 -2.19560e+03 -2.58815e+05 6.24259e+02 -1.43991e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51605e+04 -8.88300e+04 1.20793e+06 2.95251e+02 7.55316e+01 Constr. rmsd 2.95532e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34094999 vol min/aver 0.311! load imb.: force 11.8% pme mesh/force 1.107 Step Time 34095000 68190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38627e+03 2.44313e+04 1.80638e+04 2.17652e+02 3.49905e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60663e+04 -2.56300e+03 -2.58233e+05 6.21738e+02 -1.43510e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44132e+04 -8.90967e+04 1.20801e+06 2.91251e+02 2.95807e+02 Constr. rmsd 2.98330e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34095999 vol min/aver 0.317! load imb.: force 10.0% pme mesh/force 1.125 Step Time 34096000 68192.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45222e+03 2.43461e+04 1.81179e+04 1.41587e+02 3.52939e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60703e+04 -2.47450e+03 -2.58704e+05 5.98531e+02 -1.43922e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44749e+04 -8.94475e+04 1.20809e+06 2.91581e+02 -1.24140e+02 Constr. rmsd 2.97376e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34096999 vol min/aver 0.337! load imb.: force 13.3% pme mesh/force 1.041 Step Time 34097000 68194.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38078e+03 2.38872e+04 1.78296e+04 1.88259e+02 3.45797e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60951e+04 -1.65913e+03 -2.60018e+05 6.13887e+02 -1.45224e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55148e+04 -8.97096e+04 1.20796e+06 2.97147e+02 3.91763e+02 Constr. rmsd 3.01912e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34097999 vol min/aver 0.340! load imb.: force 9.1% pme mesh/force 1.097 Step Time 34098000 68196.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51668e+03 2.42698e+04 1.80434e+04 1.65800e+02 3.32828e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59869e+04 -1.54605e+03 -2.59833e+05 5.81702e+02 -1.44486e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51330e+04 -8.93535e+04 1.20819e+06 2.95103e+02 -2.89379e+02 Constr. rmsd 2.88644e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34098999 vol min/aver 0.336! load imb.: force 10.6% pme mesh/force 1.071 Step Time 34099000 68198.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40432e+03 2.41293e+04 1.80769e+04 1.74561e+02 3.54463e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59350e+04 -1.79235e+03 -2.59024e+05 6.16974e+02 -1.43935e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48615e+04 -8.90736e+04 1.20822e+06 2.93650e+02 2.96747e+02 Constr. rmsd 3.05409e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34099999 vol min/aver 0.338! load imb.: force 9.6% pme mesh/force 1.106 Step Time 34100000 68200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35993e+03 2.44187e+04 1.78835e+04 2.01609e+02 3.46116e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58579e+04 -2.06794e+03 -2.59250e+05 6.30086e+02 -1.44505e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54984e+04 -8.90067e+04 1.20826e+06 2.97059e+02 5.56688e+02 Constr. rmsd 3.00460e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34100999 vol min/aver 0.346! load imb.: force 10.1% pme mesh/force 1.136 Step Time 34101000 68202.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53338e+03 2.44993e+04 1.80537e+04 1.62613e+02 3.43586e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58537e+04 -2.29418e+03 -2.58795e+05 6.38872e+02 -1.43912e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48005e+04 -8.91114e+04 1.20847e+06 2.93324e+02 2.09037e+02 Constr. rmsd 2.96079e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34101999 vol min/aver 0.328! load imb.: force 9.3% pme mesh/force 1.085 Step Time 34102000 68204.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50625e+03 2.44873e+04 1.78640e+04 1.91512e+02 3.37281e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56918e+04 -1.50264e+03 -2.59138e+05 6.67509e+02 -1.43860e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49227e+04 -8.89371e+04 1.20840e+06 2.93978e+02 3.51678e+02 Constr. rmsd 2.94850e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34102999 vol min/aver 0.328! load imb.: force 11.2% pme mesh/force 1.036 Step Time 34103000 68206.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46158e+03 2.42289e+04 1.79602e+04 2.11580e+02 3.47631e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59850e+04 -1.60852e+03 -2.59627e+05 6.07564e+02 -1.44304e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50699e+04 -8.92342e+04 1.20836e+06 2.94766e+02 1.45044e+02 Constr. rmsd 2.99818e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34103999 vol min/aver 0.329! load imb.: force 9.4% pme mesh/force 1.160 Step Time 34104000 68208.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27573e+03 2.50160e+04 1.77847e+04 1.40398e+02 3.39298e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60719e+04 -2.10814e+03 -2.58960e+05 6.26514e+02 -1.43760e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50404e+04 -8.87191e+04 1.20839e+06 2.94608e+02 -4.29078e+01 Constr. rmsd 3.02740e-06 DD step 34104999 vol min/aver 0.327 load imb.: force 12.5% pme mesh/force 1.106 Step Time 34105000 68210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32284e+03 2.46204e+04 1.78290e+04 1.71119e+02 3.37589e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59418e+04 -2.15276e+03 -2.59019e+05 6.28624e+02 -1.44282e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51041e+04 -8.91782e+04 1.20844e+06 2.94949e+02 9.29641e+01 Constr. rmsd 3.03709e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34105999 vol min/aver 0.323! load imb.: force 10.3% pme mesh/force 1.118 Step Time 34106000 68212.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45905e+03 2.43294e+04 1.81836e+04 1.87400e+02 3.40329e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56367e+04 -2.43196e+03 -2.58321e+05 6.07836e+02 -1.43946e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55683e+04 -8.83776e+04 1.20842e+06 2.97433e+02 6.71664e+01 Constr. rmsd 3.07377e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34106999 vol min/aver 0.343! load imb.: force 10.6% pme mesh/force 1.096 Step Time 34107000 68214.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62158e+03 2.44767e+04 1.80772e+04 1.96431e+02 3.46326e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59901e+04 -2.50182e+03 -2.58434e+05 6.52038e+02 -1.43459e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58692e+04 -8.75895e+04 1.20841e+06 2.99044e+02 -5.00656e+01 Constr. rmsd 2.96674e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34107999 vol min/aver 0.331! load imb.: force 11.3% pme mesh/force 1.107 Step Time 34108000 68216.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39183e+03 2.42228e+04 1.79469e+04 1.89795e+02 3.41342e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60784e+04 -1.58837e+03 -2.59969e+05 6.52939e+02 -1.44662e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51826e+04 -8.94790e+04 1.20837e+06 2.95369e+02 3.92647e+02 Constr. rmsd 2.91960e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34108999 vol min/aver 0.323! load imb.: force 10.7% pme mesh/force 1.116 Step Time 34109000 68218.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50059e+03 2.44846e+04 1.78363e+04 1.67157e+02 3.40697e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61200e+04 -2.51598e+03 -2.58949e+05 6.06565e+02 -1.44343e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48152e+04 -8.95274e+04 1.20851e+06 2.93402e+02 -7.02209e+02 Constr. rmsd 2.93411e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34109999 vol min/aver 0.329! load imb.: force 8.8% pme mesh/force 1.111 Step Time 34110000 68220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34532e+03 2.43110e+04 1.79122e+04 2.13648e+02 3.34482e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59602e+04 -1.54558e+03 -2.59523e+05 6.06486e+02 -1.44375e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45350e+04 -8.98402e+04 1.20870e+06 2.91903e+02 -6.86153e+01 Constr. rmsd 2.99586e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34110999 vol min/aver 0.328! load imb.: force 10.3% pme mesh/force 1.088 Step Time 34111000 68222.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53409e+03 2.42298e+04 1.77965e+04 1.87849e+02 3.41316e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62209e+04 -1.81182e+03 -2.60031e+05 6.23370e+02 -1.44837e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52086e+04 -8.96283e+04 1.20879e+06 2.95508e+02 4.68558e+02 Constr. rmsd 2.83232e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34111999 vol min/aver 0.325! load imb.: force 10.5% pme mesh/force 1.076 Step Time 34112000 68224.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52193e+03 2.47995e+04 1.78386e+04 1.71209e+02 3.42170e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60883e+04 -1.90362e+03 -2.59667e+05 6.29665e+02 -1.44099e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47801e+04 -8.93192e+04 1.20881e+06 2.93214e+02 -4.07901e+01 Constr. rmsd 2.85598e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34112999 vol min/aver 0.355! load imb.: force 11.0% pme mesh/force 1.099 Step Time 34113000 68226.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32417e+03 2.41811e+04 1.78252e+04 1.71004e+02 3.45940e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58988e+04 -2.00721e+03 -2.59276e+05 5.90660e+02 -1.44833e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51636e+04 -8.96695e+04 1.20872e+06 2.95267e+02 5.51791e+02 Constr. rmsd 3.07786e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34113999 vol min/aver 0.334! load imb.: force 9.8% pme mesh/force 1.129 Step Time 34114000 68228.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42917e+03 2.43678e+04 1.79678e+04 1.84967e+02 3.43656e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59728e+04 -2.06187e+03 -2.58527e+05 6.31809e+02 -1.43598e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47749e+04 -8.88232e+04 1.20874e+06 2.93187e+02 3.92764e+02 Constr. rmsd 3.09457e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34114999 vol min/aver 0.312! load imb.: force 9.3% pme mesh/force 1.111 Step Time 34115000 68230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51159e+03 2.43769e+04 1.79314e+04 1.68812e+02 3.43736e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58755e+04 -2.22364e+03 -2.58934e+05 5.90730e+02 -1.44265e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50386e+04 -8.92263e+04 1.20886e+06 2.94598e+02 2.14546e+01 Constr. rmsd 3.04813e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34115999 vol min/aver 0.342! load imb.: force 9.6% pme mesh/force 1.130 Step Time 34116000 68232.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56120e+03 2.40531e+04 1.79503e+04 1.64561e+02 3.41048e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60268e+04 -2.16469e+03 -2.58893e+05 6.35350e+02 -1.44256e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52038e+04 -8.90519e+04 1.20875e+06 2.95482e+02 -4.65321e+02 Constr. rmsd 2.91178e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34116999 vol min/aver 0.339! load imb.: force 9.1% pme mesh/force 1.107 Step Time 34117000 68234.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35241e+03 2.42991e+04 1.78951e+04 1.75623e+02 3.50286e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61596e+04 -2.58538e+03 -2.58336e+05 5.87168e+02 -1.43949e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52607e+04 -8.86888e+04 1.20883e+06 2.95787e+02 2.33843e+00 Constr. rmsd 2.86976e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34117999 vol min/aver 0.346! load imb.: force 9.8% pme mesh/force 1.142 Step Time 34118000 68236.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58435e+03 2.45065e+04 1.78842e+04 1.93116e+02 3.43069e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61301e+04 -2.40847e+03 -2.58429e+05 5.96815e+02 -1.43512e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54902e+04 -8.80215e+04 1.20880e+06 2.97015e+02 -6.27396e+02 Constr. rmsd 3.04349e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34118999 vol min/aver 0.346! load imb.: force 11.1% pme mesh/force 1.104 Step Time 34119000 68238.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54676e+03 2.45686e+04 1.78754e+04 1.65869e+02 3.38631e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62182e+04 -2.16759e+03 -2.58559e+05 6.40188e+02 -1.43325e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62351e+04 -8.70903e+04 1.20896e+06 3.01002e+02 -2.31757e+02 Constr. rmsd 2.95876e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34119999 vol min/aver 0.346! load imb.: force 11.4% pme mesh/force 1.099 Step Time 34120000 68240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55936e+03 2.44655e+04 1.80944e+04 1.78167e+02 3.39417e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60200e+04 -2.78126e+03 -2.58340e+05 6.32222e+02 -1.43777e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56173e+04 -8.81600e+04 1.20896e+06 2.97696e+02 -7.45281e+00 Constr. rmsd 2.93802e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34120999 vol min/aver 0.353! load imb.: force 15.8% pme mesh/force 1.100 Step Time 34121000 68242.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34408e+03 2.41383e+04 1.80251e+04 1.90440e+02 3.51128e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64608e+04 -2.19904e+03 -2.59076e+05 5.75364e+02 -1.44030e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58352e+04 -8.81950e+04 1.20900e+06 2.98862e+02 6.37819e+01 Constr. rmsd 3.06231e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34121999 vol min/aver 0.338! load imb.: force 9.4% pme mesh/force 1.065 Step Time 34122000 68244.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50655e+03 2.44119e+04 1.78190e+04 1.93657e+02 3.54064e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63262e+04 -2.61055e+03 -2.59056e+05 6.22335e+02 -1.44246e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58862e+04 -8.83598e+04 1.20899e+06 2.99135e+02 2.25045e+02 Constr. rmsd 3.03696e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34122999 vol min/aver 0.351! load imb.: force 9.1% pme mesh/force 1.075 Step Time 34123000 68246.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35363e+03 2.42488e+04 1.77736e+04 1.88495e+02 3.44373e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62859e+04 -1.63603e+03 -2.60424e+05 6.07037e+02 -1.45159e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47726e+04 -9.03866e+04 1.20906e+06 2.93174e+02 -1.52911e+02 Constr. rmsd 2.93100e-06 DD step 34123999 vol min/aver 0.342 load imb.: force 9.6% pme mesh/force 1.089 Step Time 34124000 68248.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35340e+03 2.42958e+04 1.77403e+04 1.63362e+02 3.39991e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63220e+04 -1.83473e+03 -2.59459e+05 5.97181e+02 -1.44422e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50907e+04 -8.93316e+04 1.20899e+06 2.94877e+02 -3.80601e+02 Constr. rmsd 3.08114e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34124999 vol min/aver 0.345! load imb.: force 10.2% pme mesh/force 1.188 Step Time 34125000 68250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44885e+03 2.44347e+04 1.78640e+04 1.79055e+02 3.34666e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61504e+04 -1.91949e+03 -2.59503e+05 6.08557e+02 -1.44390e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43298e+04 -9.00606e+04 1.20894e+06 2.90804e+02 8.85450e+01 Constr. rmsd 2.90954e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34125999 vol min/aver 0.338! load imb.: force 9.7% pme mesh/force 1.117 Step Time 34126000 68252.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52173e+03 2.48078e+04 1.80503e+04 2.16054e+02 3.52881e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61067e+04 -1.79483e+03 -2.58885e+05 6.13096e+02 -1.42835e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54488e+04 -8.73862e+04 1.20910e+06 2.96794e+02 3.02702e+02 Constr. rmsd 3.00705e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34126999 vol min/aver 0.354! load imb.: force 10.1% pme mesh/force 1.104 Step Time 34127000 68254.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48305e+03 2.43519e+04 1.78251e+04 1.93670e+02 3.55239e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61783e+04 -2.48364e+03 -2.58183e+05 6.24539e+02 -1.43458e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57111e+04 -8.77470e+04 1.20912e+06 2.98198e+02 1.95226e+02 Constr. rmsd 3.16424e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34127999 vol min/aver 0.343! load imb.: force 10.6% pme mesh/force 1.115 Step Time 34128000 68256.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45094e+03 2.44054e+04 1.77607e+04 1.70718e+02 3.43421e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63153e+04 -2.56331e+03 -2.58548e+05 5.99068e+02 -1.43974e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53871e+04 -8.85873e+04 1.20919e+06 2.96464e+02 6.52529e+01 Constr. rmsd 3.07183e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34128999 vol min/aver 0.320! load imb.: force 11.8% pme mesh/force 1.055 Step Time 34129000 68258.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46574e+03 2.45030e+04 1.77747e+04 1.77216e+02 3.45324e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63122e+04 -2.64657e+03 -2.58370e+05 6.51405e+02 -1.43679e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54052e+04 -8.82739e+04 1.20919e+06 2.96560e+02 3.83113e+00 Constr. rmsd 3.04921e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34129999 vol min/aver 0.346! load imb.: force 10.5% pme mesh/force 1.126 Step Time 34130000 68260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45681e+03 2.41602e+04 1.77474e+04 1.83642e+02 3.44911e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64119e+04 -2.10350e+03 -2.59128e+05 6.24785e+02 -1.44198e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53431e+04 -8.88546e+04 1.20927e+06 2.96228e+02 1.65903e+02 Constr. rmsd 2.96429e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34130999 vol min/aver 0.333! load imb.: force 10.2% pme mesh/force 1.129 Step Time 34131000 68262.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61870e+03 2.47558e+04 1.78428e+04 2.00789e+02 3.39543e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61432e+04 -2.87875e+03 -2.58062e+05 6.32913e+02 -1.43351e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50233e+04 -8.83279e+04 1.20934e+06 2.94516e+02 -4.43078e+02 Constr. rmsd 3.00643e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34131999 vol min/aver 0.321! load imb.: force 9.7% pme mesh/force 1.117 Step Time 34132000 68264.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33879e+03 2.45682e+04 1.79341e+04 1.72362e+02 3.42494e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61908e+04 -1.96798e+03 -2.59060e+05 6.26205e+02 -1.43773e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58097e+04 -8.79633e+04 1.20932e+06 2.98726e+02 2.59347e+02 Constr. rmsd 3.02906e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34132999 vol min/aver 0.325! load imb.: force 9.2% pme mesh/force 1.132 Step Time 34133000 68266.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39951e+03 2.47510e+04 1.79823e+04 2.02117e+02 3.37758e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60579e+04 -2.04941e+03 -2.58835e+05 7.09790e+02 -1.43404e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59728e+04 -8.74312e+04 1.20938e+06 2.99599e+02 -6.63132e+01 Constr. rmsd 2.99859e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34133999 vol min/aver 0.319! load imb.: force 12.0% pme mesh/force 1.133 Step Time 34134000 68268.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64731e+03 2.44835e+04 1.79287e+04 2.09216e+02 3.35183e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61862e+04 -2.56231e+03 -2.58285e+05 6.30649e+02 -1.43410e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56078e+04 -8.78021e+04 1.20933e+06 2.97645e+02 -3.53818e+02 Constr. rmsd 2.96871e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34134999 vol min/aver 0.334! load imb.: force 9.3% pme mesh/force 1.123 Step Time 34135000 68270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56905e+03 2.41971e+04 1.80263e+04 1.75543e+02 3.43684e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62256e+04 -2.07239e+03 -2.59095e+05 6.38678e+02 -1.43898e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52163e+04 -8.86821e+04 1.20944e+06 2.95550e+02 -3.45016e+02 Constr. rmsd 2.96411e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34135999 vol min/aver 0.350! load imb.: force 10.5% pme mesh/force 1.094 Step Time 34136000 68272.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42164e+03 2.43592e+04 1.79108e+04 1.99727e+02 3.28720e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60879e+04 -2.35751e+03 -2.58443e+05 6.30457e+02 -1.43904e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49441e+04 -8.89596e+04 1.20945e+06 2.94093e+02 -2.55168e+02 Constr. rmsd 3.11689e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34136999 vol min/aver 0.345! load imb.: force 8.3% pme mesh/force 1.116 Step Time 34137000 68274.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40866e+03 2.41682e+04 1.78592e+04 1.88967e+02 3.47902e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61341e+04 -2.24159e+03 -2.59312e+05 6.09458e+02 -1.44706e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54195e+04 -8.92864e+04 1.20962e+06 2.96637e+02 3.58655e+02 Constr. rmsd 2.94511e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34137999 vol min/aver 0.366! load imb.: force 9.0% pme mesh/force 1.117 Step Time 34138000 68276.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47057e+03 2.48343e+04 1.80766e+04 1.69218e+02 3.42672e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61150e+04 -2.12321e+03 -2.58904e+05 6.39245e+02 -1.43296e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50272e+04 -8.82688e+04 1.20958e+06 2.94537e+02 1.10542e+02 Constr. rmsd 3.13107e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34138999 vol min/aver 0.362! load imb.: force 10.9% pme mesh/force 1.121 Step Time 34139000 68278.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46459e+03 2.46775e+04 1.78049e+04 2.31874e+02 3.47231e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59838e+04 -2.11162e+03 -2.59360e+05 6.10059e+02 -1.44226e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51302e+04 -8.90961e+04 1.20971e+06 2.95089e+02 1.75693e+02 Constr. rmsd 2.97038e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34139999 vol min/aver 0.333! load imb.: force 11.2% pme mesh/force 1.133 Step Time 34140000 68280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56125e+03 2.47265e+04 1.79537e+04 1.40396e+02 3.34587e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58786e+04 -1.55965e+03 -2.59590e+05 6.18449e+02 -1.43925e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50065e+04 -8.89182e+04 1.20962e+06 2.94426e+02 -2.82396e+01 Constr. rmsd 2.95394e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34140999 vol min/aver 0.345! load imb.: force 9.5% pme mesh/force 1.067 Step Time 34141000 68282.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59076e+03 2.40105e+04 1.79619e+04 1.88059e+02 3.57302e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62420e+04 -2.35134e+03 -2.59269e+05 6.31594e+02 -1.44422e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45927e+04 -8.98297e+04 1.20972e+06 2.92212e+02 -3.27857e+00 Constr. rmsd 2.95326e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34141999 vol min/aver 0.338! load imb.: force 8.5% pme mesh/force 1.120 Step Time 34142000 68284.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35138e+03 2.42611e+04 1.81864e+04 1.70818e+02 3.53853e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62286e+04 -2.06822e+03 -2.59209e+05 5.85813e+02 -1.43955e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47384e+04 -8.92163e+04 1.20978e+06 2.92992e+02 6.32739e+01 Constr. rmsd 2.87385e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34142999 vol min/aver 0.319! load imb.: force 14.0% pme mesh/force 1.092 Step Time 34143000 68286.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64738e+03 2.41561e+04 1.82801e+04 2.07198e+02 3.48010e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61807e+04 -1.49222e+03 -2.59621e+05 6.27373e+02 -1.43534e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48334e+04 -8.87011e+04 1.20986e+06 2.93500e+02 4.46057e+01 Constr. rmsd 3.10776e-06 DD step 34143999 vol min/aver 0.345 load imb.: force 18.5% pme mesh/force 1.055 Step Time 34144000 68288.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37737e+03 2.40081e+04 1.79067e+04 1.79493e+02 3.41729e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60684e+04 -2.31569e+03 -2.58671e+05 6.11165e+02 -1.44419e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56512e+04 -8.87674e+04 1.20968e+06 2.97877e+02 1.26056e+02 Constr. rmsd 3.18230e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34144999 vol min/aver 0.348! load imb.: force 9.1% pme mesh/force 1.107 Step Time 34145000 68290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53948e+03 2.42938e+04 1.78484e+04 1.53514e+02 3.41402e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61407e+04 -1.72278e+03 -2.59882e+05 6.22040e+02 -1.44592e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45298e+04 -9.00626e+04 1.20993e+06 2.91875e+02 1.23513e+02 Constr. rmsd 2.86586e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34145999 vol min/aver 0.337! load imb.: force 8.3% pme mesh/force 1.088 Step Time 34146000 68292.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40903e+03 2.48284e+04 1.80013e+04 2.04087e+02 3.48782e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60962e+04 -2.44275e+03 -2.58239e+05 6.10104e+02 -1.43045e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58495e+04 -8.71958e+04 1.20995e+06 2.98939e+02 2.36493e+02 Constr. rmsd 3.08980e-06 DD step 34146999 vol min/aver 0.325 load imb.: force 12.1% pme mesh/force 1.089 Step Time 34147000 68294.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41008e+03 2.44307e+04 1.81784e+04 1.76604e+02 3.48006e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58777e+04 -2.03771e+03 -2.59407e+05 6.20592e+02 -1.44271e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58337e+04 -8.84370e+04 1.21009e+06 2.98854e+02 3.11210e+02 Constr. rmsd 2.94290e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34147999 vol min/aver 0.344! load imb.: force 7.6% pme mesh/force 1.138 Step Time 34148000 68296.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54741e+03 2.46457e+04 1.78504e+04 1.93692e+02 3.46456e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58948e+04 -2.52610e+03 -2.58347e+05 6.00763e+02 -1.43676e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53970e+04 -8.82793e+04 1.21004e+06 2.96516e+02 7.84682e+01 Constr. rmsd 3.00901e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34148999 vol min/aver 0.344! load imb.: force 11.6% pme mesh/force 1.126 Step Time 34149000 68298.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59095e+03 2.43576e+04 1.78531e+04 1.80017e+02 3.46371e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59920e+04 -2.38925e+03 -2.59409e+05 6.48916e+02 -1.44711e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51739e+04 -8.95376e+04 1.21018e+06 2.95323e+02 9.53713e+01 Constr. rmsd 2.99799e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34149999 vol min/aver 0.324! load imb.: force 9.0% pme mesh/force 1.121 Step Time 34150000 68300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52105e+03 2.41982e+04 1.79995e+04 1.99711e+02 3.53708e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60614e+04 -2.24608e+03 -2.59569e+05 6.64201e+02 -1.44634e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54015e+04 -8.92322e+04 1.21014e+06 2.96541e+02 -1.37075e+00 Constr. rmsd 2.91201e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34150999 vol min/aver 0.331! load imb.: force 12.1% pme mesh/force 1.115 Step Time 34151000 68302.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54835e+03 2.41487e+04 1.78183e+04 1.68696e+02 3.37015e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60375e+04 -1.64367e+03 -2.59843e+05 6.37905e+02 -1.44757e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54170e+04 -8.93398e+04 1.21007e+06 2.96624e+02 -6.29911e+01 Constr. rmsd 3.14528e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34151999 vol min/aver 0.339! load imb.: force 19.2% pme mesh/force 1.126 Step Time 34152000 68304.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43593e+03 2.43912e+04 1.78467e+04 1.77117e+02 3.44206e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60105e+04 -2.01659e+03 -2.59193e+05 6.00146e+02 -1.44306e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52977e+04 -8.90079e+04 1.21018e+06 2.95985e+02 3.85504e+01 Constr. rmsd 3.07990e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34152999 vol min/aver 0.331! load imb.: force 9.8% pme mesh/force 1.077 Step Time 34153000 68306.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47900e+03 2.41737e+04 1.78538e+04 2.03866e+02 3.29545e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60467e+04 -2.33006e+03 -2.58792e+05 5.89815e+02 -1.44480e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52075e+04 -8.92727e+04 1.21009e+06 2.95502e+02 -6.01570e+02 Constr. rmsd 3.16118e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34153999 vol min/aver 0.349! load imb.: force 9.4% pme mesh/force 1.107 Step Time 34154000 68308.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50263e+03 2.40734e+04 1.80613e+04 2.13257e+02 3.40799e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58671e+04 -1.40791e+03 -2.60066e+05 6.28817e+02 -1.44720e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52234e+04 -8.94962e+04 1.21022e+06 2.95587e+02 3.50578e+02 Constr. rmsd 2.99587e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34154999 vol min/aver 0.372! load imb.: force 9.9% pme mesh/force 1.095 Step Time 34155000 68310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50311e+03 2.38808e+04 1.79888e+04 1.81255e+02 3.43484e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61677e+04 -1.87439e+03 -2.59308e+05 6.01595e+02 -1.44425e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58565e+04 -8.85681e+04 1.21017e+06 2.98976e+02 1.09420e+02 Constr. rmsd 2.98668e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34155999 vol min/aver 0.346! load imb.: force 14.8% pme mesh/force 1.124 Step Time 34156000 68312.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51977e+03 2.42403e+04 1.79841e+04 2.24854e+02 3.46459e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59012e+04 -2.45356e+03 -2.58994e+05 6.20553e+02 -1.44492e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60903e+04 -8.84021e+04 1.21026e+06 3.00228e+02 3.18581e+01 Constr. rmsd 3.03324e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34156999 vol min/aver 0.324! load imb.: force 9.1% pme mesh/force 1.098 Step Time 34157000 68314.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43635e+03 2.39126e+04 1.78161e+04 1.76504e+02 3.51594e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59789e+04 -2.27849e+03 -2.58651e+05 6.27346e+02 -1.44465e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51816e+04 -8.92837e+04 1.21041e+06 2.95364e+02 -1.01343e+02 Constr. rmsd 2.98289e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34157999 vol min/aver 0.346! load imb.: force 8.5% pme mesh/force 1.109 Step Time 34158000 68316.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63467e+03 2.38446e+04 1.79418e+04 2.11518e+02 3.42355e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60603e+04 -1.70788e+03 -2.59915e+05 6.39079e+02 -1.44867e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59991e+04 -8.88679e+04 1.21038e+06 2.99739e+02 6.11615e+01 Constr. rmsd 3.05819e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34158999 vol min/aver 0.331! load imb.: force 7.9% pme mesh/force 1.102 Step Time 34159000 68318.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59176e+03 2.41723e+04 1.80050e+04 2.18816e+02 3.53445e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59504e+04 -2.21297e+03 -2.58939e+05 6.10391e+02 -1.44069e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56773e+04 -8.83919e+04 1.21042e+06 2.98017e+02 1.82164e+02 Constr. rmsd 2.91423e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34159999 vol min/aver 0.319! load imb.: force 9.3% pme mesh/force 1.120 Step Time 34160000 68320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42087e+03 2.43888e+04 1.79919e+04 1.84810e+02 3.50750e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60665e+04 -2.13436e+03 -2.59199e+05 6.12326e+02 -1.44160e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50116e+04 -8.91489e+04 1.21044e+06 2.94454e+02 -6.24105e+02 Constr. rmsd 2.99968e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34160999 vol min/aver 0.314! load imb.: force 10.0% pme mesh/force 1.127 Step Time 34161000 68322.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37803e+03 2.38131e+04 1.80509e+04 1.77492e+02 3.46671e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59654e+04 -1.74273e+03 -2.59844e+05 6.30572e+02 -1.45105e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48868e+04 -9.02183e+04 1.21028e+06 2.93786e+02 4.49459e+01 Constr. rmsd 2.86551e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34161999 vol min/aver 0.331! load imb.: force 10.7% pme mesh/force 1.091 Step Time 34162000 68324.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51840e+03 2.43197e+04 1.78978e+04 2.03107e+02 3.46310e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59626e+04 -2.15203e+03 -2.59244e+05 6.47747e+02 -1.44383e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50905e+04 -8.92930e+04 1.21048e+06 2.94876e+02 9.93990e+01 Constr. rmsd 2.89988e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34162999 vol min/aver 0.341! load imb.: force 8.9% pme mesh/force 1.093 Step Time 34163000 68326.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53954e+03 2.44324e+04 1.77701e+04 1.73504e+02 3.37863e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57310e+04 -2.53506e+03 -2.59459e+05 5.96967e+02 -1.45372e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53168e+04 -9.00548e+04 1.21084e+06 2.96087e+02 1.98749e+01 Constr. rmsd 2.98375e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34163999 vol min/aver 0.348! load imb.: force 11.0% pme mesh/force 1.133 Step Time 34164000 68328.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47186e+03 2.43598e+04 1.80977e+04 1.85408e+02 3.55034e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57534e+04 -1.39475e+03 -2.60239e+05 5.96132e+02 -1.44619e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49850e+04 -8.96345e+04 1.21081e+06 2.94311e+02 2.66836e+02 Constr. rmsd 3.01092e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34164999 vol min/aver 0.311! load imb.: force 9.7% pme mesh/force 1.118 Step Time 34165000 68330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38226e+03 2.42333e+04 1.79849e+04 1.72759e+02 3.47723e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61008e+04 -2.49676e+03 -2.58931e+05 6.13436e+02 -1.44463e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52557e+04 -8.92077e+04 1.21078e+06 2.95760e+02 1.29437e+01 Constr. rmsd 2.95952e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34165999 vol min/aver 0.324! load imb.: force 10.1% pme mesh/force 1.129 Step Time 34166000 68332.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61767e+03 2.45076e+04 1.78063e+04 2.04101e+02 3.40089e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59301e+04 -2.79558e+03 -2.58786e+05 6.20675e+02 -1.44494e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53209e+04 -8.91731e+04 1.21073e+06 2.96109e+02 -4.12902e+02 Constr. rmsd 2.93928e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34166999 vol min/aver 0.336! load imb.: force 9.7% pme mesh/force 1.090 Step Time 34167000 68334.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32220e+03 2.43072e+04 1.78776e+04 1.55367e+02 3.32946e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59479e+04 -2.53051e+03 -2.58708e+05 6.22931e+02 -1.44676e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49070e+04 -8.97691e+04 1.21083e+06 2.93894e+02 -3.23230e+02 Constr. rmsd 2.97078e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34167999 vol min/aver 0.340! load imb.: force 11.3% pme mesh/force 1.104 Step Time 34168000 68336.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40544e+03 2.44745e+04 1.78679e+04 1.76504e+02 3.37143e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59566e+04 -1.89133e+03 -2.58514e+05 6.21801e+02 -1.43532e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53361e+04 -8.81956e+04 1.21095e+06 2.96190e+02 2.32177e+02 Constr. rmsd 2.95100e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34168999 vol min/aver 0.341! load imb.: force 11.4% pme mesh/force 1.099 Step Time 34169000 68338.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61156e+03 2.43213e+04 1.81471e+04 1.84853e+02 3.38437e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56963e+04 -2.13306e+03 -2.58892e+05 6.24003e+02 -1.44055e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51454e+04 -8.89097e+04 1.21095e+06 2.95170e+02 8.71740e+01 Constr. rmsd 3.04006e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34169999 vol min/aver 0.336! load imb.: force 9.9% pme mesh/force 1.130 Step Time 34170000 68340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57170e+03 2.37661e+04 1.80377e+04 1.77645e+02 3.34770e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58068e+04 -1.52691e+03 -2.59616e+05 5.90137e+02 -1.44845e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48775e+04 -8.99675e+04 1.21090e+06 2.93736e+02 2.49909e+02 Constr. rmsd 2.84690e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34170999 vol min/aver 0.353! load imb.: force 10.2% pme mesh/force 1.083 Step Time 34171000 68342.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43992e+03 2.46441e+04 1.77803e+04 2.02738e+02 3.41736e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58465e+04 -2.04237e+03 -2.58740e+05 5.94368e+02 -1.43857e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48670e+04 -8.89900e+04 1.21073e+06 2.93680e+02 -2.47359e+02 Constr. rmsd 2.97259e-06 DD step 34171999 vol min/aver 0.321 load imb.: force 13.8% pme mesh/force 1.114 Step Time 34172000 68344.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58286e+03 2.43949e+04 1.80496e+04 2.06977e+02 3.39878e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58332e+04 -1.73996e+03 -2.59183e+05 6.12426e+02 -1.43844e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54932e+04 -8.83510e+04 1.21082e+06 2.97031e+02 5.14038e+01 Constr. rmsd 3.00323e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34172999 vol min/aver 0.294! load imb.: force 11.1% pme mesh/force 1.137 Step Time 34173000 68346.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59246e+03 2.46063e+04 1.81666e+04 2.08999e+02 3.38903e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59869e+04 -1.65247e+03 -2.59102e+05 6.28365e+02 -1.43176e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59955e+04 -8.71802e+04 1.21094e+06 2.99720e+02 -4.65142e+00 Constr. rmsd 3.03302e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34173999 vol min/aver 0.283! load imb.: force 18.5% pme mesh/force 1.110 Step Time 34174000 68348.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61900e+03 2.42664e+04 1.79531e+04 1.66587e+02 3.44042e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59917e+04 -2.26856e+03 -2.58667e+05 6.55089e+02 -1.43843e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56068e+04 -8.82361e+04 1.21106e+06 2.97639e+02 -4.64112e+02 Constr. rmsd 3.07390e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34174999 vol min/aver 0.270! load imb.: force 8.1% pme mesh/force 1.120 Step Time 34175000 68350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40187e+03 2.43990e+04 1.79495e+04 1.59804e+02 3.46111e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57381e+04 -2.35161e+03 -2.58808e+05 6.50703e+02 -1.44400e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53936e+04 -8.90063e+04 1.21107e+06 2.96498e+02 1.06077e+02 Constr. rmsd 2.98985e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34175999 vol min/aver 0.266! load imb.: force 10.1% pme mesh/force 1.123 Step Time 34176000 68352.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.75699e+03 2.42167e+04 1.79326e+04 1.91355e+02 3.38557e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59487e+04 -1.57627e+03 -2.59440e+05 6.15156e+02 -1.43970e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49271e+04 -8.90425e+04 1.21094e+06 2.94002e+02 -7.47386e+01 Constr. rmsd 2.83213e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34176999 vol min/aver 0.252! load imb.: force 10.4% pme mesh/force 1.078 Step Time 34177000 68354.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37951e+03 2.41660e+04 1.80148e+04 1.97580e+02 3.38205e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58899e+04 -2.76828e+03 -2.57712e+05 6.17671e+02 -1.43833e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49556e+04 -8.88772e+04 1.21099e+06 2.94154e+02 -6.69256e+02 Constr. rmsd 3.12509e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34177999 vol min/aver 0.268! load imb.: force 11.5% pme mesh/force 1.107 Step Time 34178000 68356.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54520e+03 2.47576e+04 1.79693e+04 1.59201e+02 3.47684e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58713e+04 -1.70786e+03 -2.58704e+05 6.48642e+02 -1.42983e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57087e+04 -8.72748e+04 1.21125e+06 2.98185e+02 4.76253e+02 Constr. rmsd 2.92153e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34178999 vol min/aver 0.268! load imb.: force 12.5% pme mesh/force 1.089 Step Time 34179000 68358.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54511e+03 2.47110e+04 1.80136e+04 2.08853e+02 3.49896e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59188e+04 -2.72015e+03 -2.58110e+05 6.22145e+02 -1.43311e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57202e+04 -8.75911e+04 1.21125e+06 2.98247e+02 4.82478e+02 Constr. rmsd 3.01730e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34179999 vol min/aver 0.271! load imb.: force 8.4% pme mesh/force 1.077 Step Time 34180000 68360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63170e+03 2.43068e+04 1.80174e+04 1.91185e+02 3.39906e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59956e+04 -2.27576e+03 -2.58491e+05 6.22591e+02 -1.43602e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54135e+04 -8.81886e+04 1.21128e+06 2.96605e+02 -1.17856e+02 Constr. rmsd 3.04559e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34180999 vol min/aver 0.282! load imb.: force 12.8% pme mesh/force 1.123 Step Time 34181000 68362.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56632e+03 2.39715e+04 1.79559e+04 2.01770e+02 3.41520e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60134e+04 -1.41806e+03 -2.60143e+05 6.11536e+02 -1.44825e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53340e+04 -8.94911e+04 1.21141e+06 2.96180e+02 -2.67108e+02 Constr. rmsd 3.04303e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34181999 vol min/aver 0.291! load imb.: force 15.2% pme mesh/force 1.097 Step Time 34182000 68364.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67176e+03 2.44407e+04 1.79894e+04 1.90845e+02 3.40828e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59853e+04 -1.83985e+03 -2.59905e+05 6.46119e+02 -1.44412e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46747e+04 -8.97375e+04 1.21150e+06 2.92650e+02 1.74599e+02 Constr. rmsd 3.09605e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34182999 vol min/aver 0.302! load imb.: force 9.3% pme mesh/force 1.090 Step Time 34183000 68366.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63193e+03 2.42669e+04 1.78925e+04 2.04577e+02 3.42312e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59116e+04 -2.34421e+03 -2.59474e+05 6.37573e+02 -1.44850e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55567e+04 -8.92934e+04 1.21150e+06 2.97371e+02 -3.79499e+02 Constr. rmsd 2.89406e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34183999 vol min/aver 0.317! load imb.: force 8.8% pme mesh/force 1.106 Step Time 34184000 68368.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37485e+03 2.39824e+04 1.79448e+04 1.80520e+02 3.51617e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60997e+04 -2.07882e+03 -2.59807e+05 6.59342e+02 -1.45128e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51429e+04 -8.99847e+04 1.21148e+06 2.95157e+02 -2.97377e+01 Constr. rmsd 3.04535e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34184999 vol min/aver 0.302! load imb.: force 10.9% pme mesh/force 1.126 Step Time 34185000 68370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53290e+03 2.47197e+04 1.77985e+04 1.58006e+02 3.39352e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60392e+04 -3.15041e+03 -2.58066e+05 6.06697e+02 -1.43968e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53563e+04 -8.86114e+04 1.21148e+06 2.96299e+02 -4.74467e+02 Constr. rmsd 2.99979e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34185999 vol min/aver 0.324! load imb.: force 10.2% pme mesh/force 1.083 Step Time 34186000 68372.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48578e+03 2.43968e+04 1.80342e+04 1.60253e+02 3.52152e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62606e+04 -2.64600e+03 -2.58770e+05 6.55828e+02 -1.43901e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47677e+04 -8.91329e+04 1.21168e+06 2.93148e+02 -6.02586e+01 Constr. rmsd 3.06151e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34186999 vol min/aver 0.347! load imb.: force 8.5% pme mesh/force 1.122 Step Time 34187000 68374.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47111e+03 2.44491e+04 1.82307e+04 1.82627e+02 3.49753e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59698e+04 -2.59480e+03 -2.59081e+05 6.31874e+02 -1.44243e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46443e+04 -8.95982e+04 1.21179e+06 2.92488e+02 -3.74538e+02 Constr. rmsd 3.08914e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34187999 vol min/aver 0.344! load imb.: force 8.5% pme mesh/force 1.129 Step Time 34188000 68376.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51626e+03 2.47339e+04 1.79690e+04 1.69999e+02 3.30831e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61128e+04 -2.02174e+03 -2.59256e+05 5.89268e+02 -1.43878e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49842e+04 -8.88937e+04 1.21174e+06 2.94307e+02 -1.67651e+02 Constr. rmsd 3.03866e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34188999 vol min/aver 0.363! load imb.: force 12.0% pme mesh/force 1.134 Step Time 34189000 68378.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58677e+03 2.46168e+04 1.79112e+04 1.73491e+02 3.40789e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58486e+04 -2.14040e+03 -2.59147e+05 6.03287e+02 -1.44140e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48293e+04 -8.93104e+04 1.21163e+06 2.93478e+02 -2.08258e+02 Constr. rmsd 2.89504e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34189999 vol min/aver 0.364! load imb.: force 9.3% pme mesh/force 1.118 Step Time 34190000 68380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50793e+03 2.39386e+04 1.79189e+04 1.34656e+02 3.55707e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61055e+04 -2.47894e+03 -2.58876e+05 6.32177e+02 -1.44560e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53581e+04 -8.92018e+04 1.21159e+06 2.96308e+02 9.27947e+00 Constr. rmsd 3.17315e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34190999 vol min/aver 0.339! load imb.: force 11.1% pme mesh/force 1.107 Step Time 34191000 68382.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57828e+03 2.41691e+04 1.80174e+04 1.78945e+02 3.37934e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58592e+04 -2.85095e+03 -2.57987e+05 6.31224e+02 -1.44025e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49955e+04 -8.90292e+04 1.21165e+06 2.94367e+02 -3.86691e+02 Constr. rmsd 3.13236e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34191999 vol min/aver 0.335! load imb.: force 9.2% pme mesh/force 1.077 Step Time 34192000 68384.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46771e+03 2.44632e+04 1.80079e+04 1.84516e+02 3.49291e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60319e+04 -2.13535e+03 -2.58770e+05 6.55471e+02 -1.43602e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52486e+04 -8.83529e+04 1.21177e+06 2.95722e+02 4.09414e+02 Constr. rmsd 2.81923e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34192999 vol min/aver 0.343! load imb.: force 10.2% pme mesh/force 1.076 Step Time 34193000 68386.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32841e+03 2.46812e+04 1.79018e+04 1.61323e+02 3.44172e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58477e+04 -2.05005e+03 -2.58898e+05 6.38917e+02 -1.43947e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50154e+04 -8.89321e+04 1.21175e+06 2.94474e+02 1.06993e+01 Constr. rmsd 3.00381e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34193999 vol min/aver 0.328! load imb.: force 9.5% pme mesh/force 1.130 Step Time 34194000 68388.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60781e+03 2.47341e+04 1.79483e+04 2.16515e+02 3.35180e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60211e+04 -6.19852e+02 -2.60972e+05 6.27416e+02 -1.44085e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53994e+04 -8.86858e+04 1.21175e+06 2.96529e+02 6.05948e+02 Constr. rmsd 3.04512e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34194999 vol min/aver 0.334! load imb.: force 9.4% pme mesh/force 1.098 Step Time 34195000 68390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47348e+03 2.46887e+04 1.80919e+04 1.67056e+02 3.49333e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59532e+04 -2.34689e+03 -2.58366e+05 5.93577e+02 -1.43251e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52873e+04 -8.79641e+04 1.21181e+06 2.95929e+02 -2.11423e+02 Constr. rmsd 2.96089e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34195999 vol min/aver 0.358! load imb.: force 9.7% pme mesh/force 1.067 Step Time 34196000 68392.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34473e+03 2.44037e+04 1.78537e+04 1.82404e+02 3.42091e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62140e+04 -1.71537e+03 -2.59372e+05 6.31239e+02 -1.44037e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51245e+04 -8.89122e+04 1.21190e+06 2.95058e+02 1.64822e+02 Constr. rmsd 2.95899e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34196999 vol min/aver 0.334! load imb.: force 16.9% pme mesh/force 1.081 Step Time 34197000 68394.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38848e+03 2.43629e+04 1.79337e+04 2.16904e+02 3.38212e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60945e+04 -2.10751e+03 -2.59072e+05 5.97102e+02 -1.44204e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49776e+04 -8.92261e+04 1.21201e+06 2.94271e+02 4.82032e+02 Constr. rmsd 2.95311e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34197999 vol min/aver 0.352! load imb.: force 9.8% pme mesh/force 1.131 Step Time 34198000 68396.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47726e+03 2.43364e+04 1.80296e+04 1.76771e+02 3.42350e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60899e+04 -2.48084e+03 -2.59417e+05 6.20480e+02 -1.44744e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56915e+04 -8.90527e+04 1.21211e+06 2.98093e+02 1.05385e+02 Constr. rmsd 2.96022e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34198999 vol min/aver 0.344! load imb.: force 7.9% pme mesh/force 1.139 Step Time 34199000 68398.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64419e+03 2.46319e+04 1.79289e+04 2.20882e+02 3.36633e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60910e+04 -2.47582e+03 -2.58959e+05 6.61901e+02 -1.43890e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50961e+04 -8.87939e+04 1.21230e+06 2.94906e+02 -4.58030e+02 Constr. rmsd 2.94834e-06 DD step 34199999 vol min/aver 0.328 load imb.: force 11.4% pme mesh/force 1.125 Step Time 34200000 68400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54130e+03 2.42603e+04 1.79697e+04 2.19935e+02 3.34052e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60921e+04 -1.65476e+03 -2.59572e+05 6.47301e+02 -1.44156e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57585e+04 -8.83972e+04 1.21200e+06 2.98451e+02 -3.56375e+02 Constr. rmsd 2.97022e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34200999 vol min/aver 0.338! load imb.: force 13.5% pme mesh/force 1.086 Step Time 34201000 68402.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53709e+03 2.43976e+04 1.80942e+04 2.05606e+02 3.39298e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60009e+04 -1.36424e+03 -2.60151e+05 6.32047e+02 -1.44255e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58082e+04 -8.84463e+04 1.21211e+06 2.98718e+02 1.86759e+02 Constr. rmsd 3.02197e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34201999 vol min/aver 0.322! load imb.: force 11.0% pme mesh/force 1.100 Step Time 34202000 68404.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57613e+03 2.44230e+04 1.79612e+04 1.71478e+02 3.42198e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62359e+04 -1.73086e+03 -2.59314e+05 5.99900e+02 -1.43656e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57065e+04 -8.79490e+04 1.21217e+06 2.98173e+02 3.48254e+02 Constr. rmsd 3.12081e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34202999 vol min/aver 0.318! load imb.: force 14.2% pme mesh/force 1.067 Step Time 34203000 68406.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45321e+03 2.44636e+04 1.80342e+04 1.92582e+02 3.50230e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64589e+04 -1.66194e+03 -2.59728e+05 6.27735e+02 -1.43658e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58750e+04 -8.77825e+04 1.21207e+06 2.99075e+02 3.09407e+02 Constr. rmsd 3.03559e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34203999 vol min/aver 0.329! load imb.: force 9.1% pme mesh/force 1.116 Step Time 34204000 68408.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55180e+03 2.48396e+04 1.80276e+04 2.03112e+02 3.42047e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58631e+04 -2.33399e+03 -2.57776e+05 6.49080e+02 -1.42555e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58532e+04 -8.67018e+04 1.21199e+06 2.98958e+02 -4.18729e+02 Constr. rmsd 2.92564e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34204999 vol min/aver 0.340! load imb.: force 9.8% pme mesh/force 1.128 Step Time 34205000 68410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29209e+03 2.43170e+04 1.80791e+04 1.73235e+02 3.49411e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60769e+04 -2.83323e+03 -2.58251e+05 6.20114e+02 -1.44032e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51528e+04 -8.88790e+04 1.21210e+06 2.95209e+02 2.37711e+00 Constr. rmsd 2.92593e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34205999 vol min/aver 0.341! load imb.: force 8.3% pme mesh/force 1.122 Step Time 34206000 68412.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52758e+03 2.46414e+04 1.78315e+04 1.77936e+02 3.38031e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59119e+04 -1.89709e+03 -2.59669e+05 6.30107e+02 -1.44465e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50309e+04 -8.94341e+04 1.21222e+06 2.94557e+02 -2.04873e+02 Constr. rmsd 2.85855e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34206999 vol min/aver 0.342! load imb.: force 10.9% pme mesh/force 1.130 Step Time 34207000 68414.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42479e+03 2.41207e+04 1.79493e+04 1.76199e+02 3.52388e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61313e+04 -1.45475e+03 -2.59642e+05 6.39821e+02 -1.44131e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52254e+04 -8.89052e+04 1.21217e+06 2.95598e+02 8.02109e+01 Constr. rmsd 3.02987e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34207999 vol min/aver 0.352! load imb.: force 10.4% pme mesh/force 1.136 Step Time 34208000 68416.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56831e+03 2.41642e+04 1.81030e+04 1.61717e+02 3.45046e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61709e+04 -1.96214e+03 -2.59067e+05 6.68020e+02 -1.43742e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60657e+04 -8.76767e+04 1.21231e+06 3.00096e+02 1.11813e+02 Constr. rmsd 2.97060e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34208999 vol min/aver 0.349! load imb.: force 10.9% pme mesh/force 1.130 Step Time 34209000 68418.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48758e+03 2.44048e+04 1.80430e+04 1.97489e+02 3.55604e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62172e+04 -2.01504e+03 -2.59424e+05 6.41066e+02 -1.43892e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51104e+04 -8.87811e+04 1.21240e+06 2.94982e+02 3.55751e+01 Constr. rmsd 3.02781e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34209999 vol min/aver 0.341! load imb.: force 9.7% pme mesh/force 1.073 Step Time 34210000 68420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55688e+03 2.46819e+04 1.79265e+04 1.89999e+02 3.44823e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62213e+04 -2.31564e+03 -2.58479e+05 6.12463e+02 -1.43157e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54303e+04 -8.77270e+04 1.21233e+06 2.96695e+02 -3.62087e+02 Constr. rmsd 2.89128e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34210999 vol min/aver 0.342! load imb.: force 11.4% pme mesh/force 1.105 Step Time 34211000 68422.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57137e+03 2.45777e+04 1.79650e+04 1.75454e+02 3.36304e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58524e+04 -1.62483e+03 -2.59063e+05 6.03778e+02 -1.43579e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47177e+04 -8.88613e+04 1.21223e+06 2.92881e+02 -3.91146e+02 Constr. rmsd 3.01621e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34211999 vol min/aver 0.347! load imb.: force 11.8% pme mesh/force 1.106 Step Time 34212000 68424.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66484e+03 2.45438e+04 1.79865e+04 1.82476e+02 3.40228e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60096e+04 -1.98115e+03 -2.59574e+05 6.43923e+02 -1.44121e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49381e+04 -8.91830e+04 1.21230e+06 2.94061e+02 -2.21821e+02 Constr. rmsd 2.89994e-06 DD step 34212999 vol min/aver 0.323 load imb.: force 11.0% pme mesh/force 1.127 Step Time 34213000 68426.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45976e+03 2.42088e+04 1.80799e+04 2.01516e+02 3.45438e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59490e+04 -2.41385e+03 -2.58790e+05 6.60732e+02 -1.44189e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53863e+04 -8.88031e+04 1.21241e+06 2.96460e+02 -3.38180e+02 Constr. rmsd 3.06418e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34213999 vol min/aver 0.320! load imb.: force 8.1% pme mesh/force 1.115 Step Time 34214000 68428.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37104e+03 2.44304e+04 1.80805e+04 1.86284e+02 3.40453e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60119e+04 -2.97925e+03 -2.58832e+05 6.42640e+02 -1.44684e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56814e+04 -8.90025e+04 1.21256e+06 2.98039e+02 -2.67048e+02 Constr. rmsd 3.06497e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34214999 vol min/aver 0.320! load imb.: force 7.5% pme mesh/force 1.113 Step Time 34215000 68430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59551e+03 2.44162e+04 1.77567e+04 1.99649e+02 3.37425e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59337e+04 -2.02558e+03 -2.59352e+05 6.06656e+02 -1.44495e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50808e+04 -8.94142e+04 1.21274e+06 2.94824e+02 1.18188e+02 Constr. rmsd 3.02180e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34215999 vol min/aver 0.311! load imb.: force 10.3% pme mesh/force 1.078 Step Time 34216000 68432.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70085e+03 2.45263e+04 1.79767e+04 2.13712e+02 3.45110e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57076e+04 -1.89458e+03 -2.58539e+05 6.01956e+02 -1.43256e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55721e+04 -8.76836e+04 1.21281e+06 2.97454e+02 -3.91789e+02 Constr. rmsd 3.02559e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34216999 vol min/aver 0.324! load imb.: force 8.8% pme mesh/force 1.139 Step Time 34217000 68434.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44276e+03 2.44083e+04 1.80894e+04 1.79097e+02 3.48967e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59759e+04 -2.03351e+03 -2.59167e+05 6.30949e+02 -1.43985e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60859e+04 -8.78990e+04 1.21273e+06 3.00204e+02 3.17812e+02 Constr. rmsd 2.91614e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34217999 vol min/aver 0.318! load imb.: force 9.8% pme mesh/force 1.109 Step Time 34218000 68436.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63474e+03 2.44783e+04 1.77966e+04 1.55745e+02 3.35842e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57460e+04 -2.55918e+03 -2.58093e+05 5.97635e+02 -1.43885e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55554e+04 -8.83296e+04 1.21286e+06 2.97364e+02 8.44644e+00 Constr. rmsd 3.06635e-06 DD step 34218999 vol min/aver 0.326 load imb.: force 11.0% pme mesh/force 1.123 Step Time 34219000 68438.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47373e+03 2.47113e+04 1.79530e+04 1.67572e+02 3.30715e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57081e+04 -2.67563e+03 -2.57588e+05 6.24162e+02 -1.43318e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52032e+04 -8.81150e+04 1.21278e+06 2.95479e+02 -6.23440e+02 Constr. rmsd 3.07881e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34219999 vol min/aver 0.348! load imb.: force 11.2% pme mesh/force 1.100 Step Time 34220000 68440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50134e+03 2.38256e+04 1.79029e+04 1.37560e+02 3.56676e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61446e+04 -2.35756e+03 -2.59694e+05 6.40980e+02 -1.45332e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57648e+04 -8.95672e+04 1.21283e+06 2.98485e+02 -3.28853e+01 Constr. rmsd 3.02488e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34220999 vol min/aver 0.349! load imb.: force 9.6% pme mesh/force 1.133 Step Time 34221000 68442.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51689e+03 2.41282e+04 1.79760e+04 1.93831e+02 3.36575e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58729e+04 -2.39140e+03 -2.59143e+05 6.33839e+02 -1.44847e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51953e+04 -8.96513e+04 1.21294e+06 2.95437e+02 2.40658e+01 Constr. rmsd 3.07690e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34221999 vol min/aver 0.336! load imb.: force 9.7% pme mesh/force 1.106 Step Time 34222000 68444.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62795e+03 2.42836e+04 1.79351e+04 1.67761e+02 3.37110e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58208e+04 -1.81838e+03 -2.59336e+05 6.31207e+02 -1.44317e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46318e+04 -8.96850e+04 1.21296e+06 2.92421e+02 -1.35543e+02 Constr. rmsd 2.79966e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34222999 vol min/aver 0.335! load imb.: force 8.9% pme mesh/force 1.090 Step Time 34223000 68446.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59473e+03 2.45326e+04 1.80298e+04 1.83945e+02 3.41567e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57282e+04 -2.73248e+03 -2.58713e+05 6.09666e+02 -1.44351e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49572e+04 -8.93934e+04 1.21306e+06 2.94162e+02 -4.58549e+02 Constr. rmsd 2.88792e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34223999 vol min/aver 0.344! load imb.: force 13.2% pme mesh/force 1.069 Step Time 34224000 68448.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61835e+03 2.44430e+04 1.78290e+04 1.63410e+02 3.37297e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59296e+04 -1.82781e+03 -2.59616e+05 6.38022e+02 -1.44449e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49325e+04 -8.95170e+04 1.21300e+06 2.94030e+02 -1.95880e+02 Constr. rmsd 2.99465e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34224999 vol min/aver 0.345! load imb.: force 9.6% pme mesh/force 1.113 Step Time 34225000 68450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46023e+03 2.43048e+04 1.79724e+04 1.85928e+02 3.45694e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58919e+04 -2.38026e+03 -2.58996e+05 6.30245e+02 -1.44473e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50062e+04 -8.94672e+04 1.21295e+06 2.94425e+02 -4.33368e+02 Constr. rmsd 3.04174e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34225999 vol min/aver 0.343! load imb.: force 11.8% pme mesh/force 1.131 Step Time 34226000 68452.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47762e+03 2.45596e+04 1.78070e+04 1.66863e+02 3.34472e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57887e+04 -1.90784e+03 -2.59156e+05 6.34447e+02 -1.44285e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52060e+04 -8.90794e+04 1.21311e+06 2.95494e+02 -2.62466e+02 Constr. rmsd 2.96870e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34226999 vol min/aver 0.345! load imb.: force 10.8% pme mesh/force 1.127 Step Time 34227000 68454.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60057e+03 2.42285e+04 1.81387e+04 1.96001e+02 3.46337e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57238e+04 -2.29033e+03 -2.58503e+05 5.82108e+02 -1.43860e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49967e+04 -8.88631e+04 1.21317e+06 2.94374e+02 -2.30089e+02 Constr. rmsd 2.98237e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34227999 vol min/aver 0.344! load imb.: force 9.9% pme mesh/force 1.114 Step Time 34228000 68456.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.74498e+03 2.45144e+04 1.77747e+04 1.96723e+02 3.36886e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55672e+04 -1.88294e+03 -2.59237e+05 6.57424e+02 -1.44296e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49303e+04 -8.93658e+04 1.21318e+06 2.94019e+02 -4.13598e+02 Constr. rmsd 2.91336e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34228999 vol min/aver 0.337! load imb.: force 8.3% pme mesh/force 1.146 Step Time 34229000 68458.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42422e+03 2.40701e+04 1.79250e+04 2.02317e+02 3.42806e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56804e+04 -1.86689e+03 -2.59202e+05 6.18602e+02 -1.44720e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54761e+04 -8.92439e+04 1.21322e+06 2.96940e+02 -1.48896e+02 Constr. rmsd 3.04410e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34229999 vol min/aver 0.340! load imb.: force 9.0% pme mesh/force 1.133 Step Time 34230000 68460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38086e+03 2.43455e+04 1.77610e+04 1.69327e+02 3.50940e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60469e+04 -2.09345e+03 -2.59862e+05 6.11466e+02 -1.45131e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46603e+04 -9.04711e+04 1.21328e+06 2.92573e+02 -6.47428e+01 Constr. rmsd 3.05018e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34230999 vol min/aver 0.341! load imb.: force 9.3% pme mesh/force 1.136 Step Time 34231000 68462.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47206e+03 2.42391e+04 1.77935e+04 1.95986e+02 3.51833e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58550e+04 -1.75778e+03 -2.59737e+05 6.14737e+02 -1.44806e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61313e+04 -8.86749e+04 1.21327e+06 3.00447e+02 2.59148e+02 Constr. rmsd 3.08670e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34231999 vol min/aver 0.345! load imb.: force 10.0% pme mesh/force 1.108 Step Time 34232000 68464.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48304e+03 2.41855e+04 1.78528e+04 1.78106e+02 3.37904e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60976e+04 -2.06991e+03 -2.59570e+05 6.00303e+02 -1.44863e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51963e+04 -8.96668e+04 1.21333e+06 2.95443e+02 3.28019e+02 Constr. rmsd 2.93090e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34232999 vol min/aver 0.344! load imb.: force 10.4% pme mesh/force 1.109 Step Time 34233000 68466.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57698e+03 2.39216e+04 1.80119e+04 1.51336e+02 3.25451e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57335e+04 -2.07173e+03 -2.58400e+05 6.24895e+02 -1.44198e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52126e+04 -8.89849e+04 1.21321e+06 2.95529e+02 -2.62039e+02 Constr. rmsd 2.95095e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34233999 vol min/aver 0.339! load imb.: force 10.4% pme mesh/force 1.124 Step Time 34234000 68468.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53679e+03 2.42697e+04 1.79624e+04 2.07952e+02 3.38201e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56948e+04 -2.65311e+03 -2.58769e+05 6.00749e+02 -1.44768e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53021e+04 -8.94655e+04 1.21334e+06 2.96009e+02 -2.77668e+01 Constr. rmsd 2.85428e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34234999 vol min/aver 0.335! load imb.: force 8.7% pme mesh/force 1.123 Step Time 34235000 68470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.76612e+03 2.39031e+04 1.79027e+04 1.64986e+02 3.51731e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59896e+04 -2.27687e+03 -2.59158e+05 6.25193e+02 -1.44566e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51203e+04 -8.94460e+04 1.21336e+06 2.95036e+02 -3.84679e+01 Constr. rmsd 2.90711e-06 DD step 34235999 vol min/aver 0.324 load imb.: force 9.8% pme mesh/force 1.128 Step Time 34236000 68472.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53943e+03 2.45553e+04 1.77347e+04 1.80195e+02 3.44139e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59716e+04 -2.23779e+03 -2.58956e+05 6.16931e+02 -1.44155e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49927e+04 -8.91618e+04 1.21333e+06 2.94353e+02 -1.31251e+02 Constr. rmsd 2.91328e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34236999 vol min/aver 0.340! load imb.: force 7.8% pme mesh/force 1.146 Step Time 34237000 68474.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36167e+03 2.43345e+04 1.79494e+04 1.52513e+02 3.41203e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57232e+04 -2.35722e+03 -2.59353e+05 6.63563e+02 -1.45113e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54755e+04 -8.96377e+04 1.21347e+06 2.96937e+02 -1.82412e+02 Constr. rmsd 3.11194e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34237999 vol min/aver 0.330! load imb.: force 10.2% pme mesh/force 1.131 Step Time 34238000 68476.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49466e+03 2.43050e+04 1.78874e+04 2.13460e+02 3.39117e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58939e+04 -2.19106e+03 -2.59752e+05 6.73453e+02 -1.45084e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52910e+04 -8.97932e+04 1.21347e+06 2.95949e+02 2.69439e+01 Constr. rmsd 2.96679e-06 DD step 34238999 vol min/aver 0.322 load imb.: force 9.0% pme mesh/force 1.108 Step Time 34239000 68478.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33260e+03 2.43836e+04 1.78292e+04 1.98763e+02 3.50071e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60425e+04 -1.40888e+03 -2.60389e+05 6.36600e+02 -1.44874e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45880e+04 -9.02859e+04 1.21357e+06 2.92187e+02 5.15964e+02 Constr. rmsd 3.00376e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34239999 vol min/aver 0.313! load imb.: force 9.5% pme mesh/force 1.166 Step Time 34240000 68480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65097e+03 2.43334e+04 1.78528e+04 2.22373e+02 3.38346e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58123e+04 -2.37473e+03 -2.58726e+05 6.32140e+02 -1.44213e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49902e+04 -8.92230e+04 1.21358e+06 2.94339e+02 -1.58268e+01 Constr. rmsd 3.08302e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34240999 vol min/aver 0.321! load imb.: force 10.2% pme mesh/force 1.134 Step Time 34241000 68482.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57775e+03 2.41312e+04 1.79498e+04 1.55683e+02 3.41964e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60351e+04 -2.34538e+03 -2.58921e+05 6.11730e+02 -1.44386e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52246e+04 -8.91612e+04 1.21363e+06 2.95594e+02 2.94470e+02 Constr. rmsd 3.04618e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34241999 vol min/aver 0.358! load imb.: force 11.1% pme mesh/force 1.103 Step Time 34242000 68484.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63942e+03 2.41415e+04 1.78523e+04 1.86368e+02 3.33002e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60995e+04 -2.35119e+03 -2.59447e+05 6.83523e+02 -1.44866e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57175e+04 -8.91484e+04 1.21364e+06 2.98232e+02 3.29107e+02 Constr. rmsd 2.94681e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34242999 vol min/aver 0.359! load imb.: force 10.0% pme mesh/force 1.137 Step Time 34243000 68486.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48892e+03 2.44033e+04 1.79362e+04 2.05925e+02 3.36677e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61573e+04 -1.80479e+03 -2.60090e+05 6.46850e+02 -1.44690e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54854e+04 -8.92046e+04 1.21375e+06 2.96990e+02 8.41306e+01 Constr. rmsd 3.03899e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34243999 vol min/aver 0.342! load imb.: force 10.0% pme mesh/force 1.102 Step Time 34244000 68488.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68335e+03 2.43919e+04 1.78526e+04 1.76503e+02 3.45795e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61564e+04 -2.98179e+03 -2.58931e+05 6.13144e+02 -1.44581e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52761e+04 -8.93049e+04 1.21385e+06 2.95869e+02 -4.13119e+02 Constr. rmsd 2.94067e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34244999 vol min/aver 0.340! load imb.: force 9.1% pme mesh/force 1.117 Step Time 34245000 68490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43068e+03 2.44397e+04 1.80486e+04 1.85854e+02 3.44040e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60313e+04 -2.35442e+03 -2.59496e+05 6.60867e+02 -1.44613e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52508e+04 -8.93619e+04 1.21401e+06 2.95734e+02 -5.45847e+02 Constr. rmsd 2.98428e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34245999 vol min/aver 0.338! load imb.: force 8.9% pme mesh/force 1.122 Step Time 34246000 68492.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41110e+03 2.42428e+04 1.81895e+04 1.74423e+02 3.48143e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63213e+04 -1.86285e+03 -2.60565e+05 6.37438e+02 -1.44970e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48847e+04 -9.00849e+04 1.21410e+06 2.93774e+02 3.19124e+02 Constr. rmsd 2.89901e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34246999 vol min/aver 0.335! load imb.: force 11.7% pme mesh/force 1.115 Step Time 34247000 68494.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47907e+03 2.39858e+04 1.80215e+04 1.90427e+02 3.50610e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62149e+04 -2.17765e+03 -2.60251e+05 6.05723e+02 -1.45425e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48870e+04 -9.05376e+04 1.21409e+06 2.93787e+02 1.17553e+02 Constr. rmsd 2.97828e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34247999 vol min/aver 0.343! load imb.: force 9.1% pme mesh/force 1.124 Step Time 34248000 68496.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33260e+03 2.47189e+04 1.79500e+04 1.51735e+02 3.47670e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62338e+04 -2.36213e+03 -2.59577e+05 6.32383e+02 -1.44444e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56186e+04 -8.88250e+04 1.21418e+06 2.97703e+02 3.19789e+02 Constr. rmsd 3.01525e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34248999 vol min/aver 0.330! load imb.: force 8.7% pme mesh/force 1.155 Step Time 34249000 68498.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55785e+03 2.41515e+04 1.78910e+04 1.78766e+02 3.56372e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61888e+04 -2.31716e+03 -2.59114e+05 6.01665e+02 -1.44298e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56303e+04 -8.86678e+04 1.21412e+06 2.97765e+02 3.57440e+02 Constr. rmsd 2.95661e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34249999 vol min/aver 0.336! load imb.: force 20.5% pme mesh/force 1.041 Step Time 34250000 68500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54734e+03 2.44616e+04 1.77782e+04 1.96613e+02 3.45680e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60102e+04 -2.16577e+03 -2.59793e+05 6.05820e+02 -1.44902e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47411e+04 -9.01614e+04 1.21398e+06 2.93006e+02 7.98016e+01 Constr. rmsd 3.12511e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34250999 vol min/aver 0.332! load imb.: force 10.0% pme mesh/force 1.073 Step Time 34251000 68502.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37946e+03 2.43881e+04 1.77463e+04 1.76701e+02 3.48102e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62055e+04 -1.82793e+03 -2.59514e+05 6.33201e+02 -1.44332e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47620e+04 -8.95699e+04 1.21396e+06 2.93117e+02 3.57374e+02 Constr. rmsd 3.01308e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34251999 vol min/aver 0.331! load imb.: force 12.0% pme mesh/force 1.125 Step Time 34252000 68504.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36674e+03 2.47510e+04 1.77957e+04 2.16911e+02 3.33050e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57334e+04 -2.09245e+03 -2.59553e+05 5.98234e+02 -1.44853e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57377e+04 -8.91156e+04 1.21396e+06 2.98340e+02 -2.47224e+02 Constr. rmsd 3.07525e-06 DD step 34252999 vol min/aver 0.348 load imb.: force 12.0% pme mesh/force 1.118 Step Time 34253000 68506.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41156e+03 2.47225e+04 1.78359e+04 1.67727e+02 3.41136e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59141e+04 -1.89430e+03 -2.59426e+05 6.48282e+02 -1.44209e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58875e+04 -8.83216e+04 1.21418e+06 2.99142e+02 4.71415e+02 Constr. rmsd 2.94593e-06 DD step 34253999 vol min/aver 0.319 load imb.: force 8.3% pme mesh/force 1.108 Step Time 34254000 68508.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35375e+03 2.44761e+04 1.76706e+04 1.92324e+02 3.41171e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59396e+04 -2.48698e+03 -2.58644e+05 6.64133e+02 -1.44423e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53394e+04 -8.90839e+04 1.21428e+06 2.96208e+02 -1.58915e+02 Constr. rmsd 3.01471e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34254999 vol min/aver 0.310! load imb.: force 11.0% pme mesh/force 1.114 Step Time 34255000 68510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59945e+03 2.47294e+04 1.78608e+04 1.78176e+02 3.47918e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60832e+04 -1.77086e+03 -2.59614e+05 6.27242e+02 -1.43827e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47202e+04 -8.91067e+04 1.21417e+06 2.92894e+02 6.39572e+01 Constr. rmsd 2.88702e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34255999 vol min/aver 0.309! load imb.: force 8.9% pme mesh/force 1.131 Step Time 34256000 68512.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51350e+03 2.42887e+04 1.79067e+04 2.05606e+02 3.41632e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58811e+04 -1.89266e+03 -2.59193e+05 6.23592e+02 -1.44250e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50783e+04 -8.91718e+04 1.21401e+06 2.94811e+02 5.02501e+02 Constr. rmsd 2.92936e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34256999 vol min/aver 0.311! load imb.: force 10.8% pme mesh/force 1.139 Step Time 34257000 68514.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47995e+03 2.39895e+04 1.78522e+04 2.29061e+02 3.41117e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58957e+04 -2.05310e+03 -2.59369e+05 6.22977e+02 -1.44941e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52251e+04 -8.97164e+04 1.21412e+06 2.95596e+02 -8.29583e+00 Constr. rmsd 2.98801e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34257999 vol min/aver 0.302! load imb.: force 12.0% pme mesh/force 1.121 Step Time 34258000 68516.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55636e+03 2.44563e+04 1.78332e+04 1.89543e+02 3.40823e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58428e+04 -2.02885e+03 -2.59171e+05 6.11678e+02 -1.44302e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54647e+04 -8.88369e+04 1.21410e+06 2.96879e+02 -1.03694e+02 Constr. rmsd 3.06044e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34258999 vol min/aver 0.302! load imb.: force 9.2% pme mesh/force 1.075 Step Time 34259000 68518.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45598e+03 2.42942e+04 1.79547e+04 2.04017e+02 3.47041e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61560e+04 -1.63972e+03 -2.60184e+05 6.24939e+02 -1.44663e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57644e+04 -8.88988e+04 1.21413e+06 2.98483e+02 2.26012e+02 Constr. rmsd 2.98847e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34259999 vol min/aver 0.317! load imb.: force 11.9% pme mesh/force 1.115 Step Time 34260000 68520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41529e+03 2.39283e+04 1.80291e+04 1.86590e+02 3.43819e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58583e+04 -2.52759e+03 -2.58982e+05 6.16145e+02 -1.45037e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52823e+04 -8.97550e+04 1.21427e+06 2.95903e+02 -5.61197e+02 Constr. rmsd 3.09119e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34260999 vol min/aver 0.313! load imb.: force 10.5% pme mesh/force 1.089 Step Time 34261000 68522.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44806e+03 2.40639e+04 1.79227e+04 1.67559e+02 3.48149e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60119e+04 -1.96154e+03 -2.60107e+05 5.99086e+02 -1.45374e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52335e+04 -9.01405e+04 1.21446e+06 2.95642e+02 5.42896e+02 Constr. rmsd 3.01186e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34261999 vol min/aver 0.307! load imb.: force 11.3% pme mesh/force 1.103 Step Time 34262000 68524.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54939e+03 2.42649e+04 1.79306e+04 2.04631e+02 3.52267e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58646e+04 -2.42739e+03 -2.59330e+05 5.78073e+02 -1.44843e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46375e+04 -9.02054e+04 1.21453e+06 2.92451e+02 -1.43908e+02 Constr. rmsd 2.87239e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34262999 vol min/aver 0.325! load imb.: force 11.2% pme mesh/force 1.101 Step Time 34263000 68526.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47608e+03 2.43828e+04 1.81302e+04 2.23103e+02 3.55008e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61477e+04 -1.93670e+03 -2.59969e+05 6.03497e+02 -1.44392e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53593e+04 -8.90325e+04 1.21442e+06 2.96315e+02 2.77124e+02 Constr. rmsd 3.06787e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34263999 vol min/aver 0.319! load imb.: force 11.8% pme mesh/force 1.129 Step Time 34264000 68528.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55652e+03 2.40337e+04 1.78560e+04 1.83082e+02 3.40114e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59729e+04 -1.48148e+03 -2.60480e+05 6.02843e+02 -1.45355e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47613e+04 -9.05936e+04 1.21441e+06 2.93114e+02 3.31475e+02 Constr. rmsd 2.91552e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34264999 vol min/aver 0.320! load imb.: force 11.2% pme mesh/force 1.080 Step Time 34265000 68530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50248e+03 2.40684e+04 1.79082e+04 1.63971e+02 3.48034e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60660e+04 -2.08613e+03 -2.59519e+05 6.08475e+02 -1.44808e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50863e+04 -8.97212e+04 1.21434e+06 2.94853e+02 3.53076e+02 Constr. rmsd 3.10040e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34265999 vol min/aver 0.323! load imb.: force 12.0% pme mesh/force 1.100 Step Time 34266000 68532.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55952e+03 2.39700e+04 1.79505e+04 2.00812e+02 3.48143e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59788e+04 -2.32940e+03 -2.58664e+05 6.11756e+02 -1.44241e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51090e+04 -8.91318e+04 1.21428e+06 2.94975e+02 -2.93300e+02 Constr. rmsd 2.92134e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34266999 vol min/aver 0.326! load imb.: force 10.9% pme mesh/force 1.118 Step Time 34267000 68534.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52074e+03 2.42600e+04 1.79221e+04 1.90007e+02 3.43667e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56096e+04 -1.89350e+03 -2.59538e+05 6.16816e+02 -1.44875e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50093e+04 -8.98661e+04 1.21454e+06 2.94441e+02 3.12697e+02 Constr. rmsd 2.98364e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34267999 vol min/aver 0.311! load imb.: force 16.4% pme mesh/force 1.064 Step Time 34268000 68536.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37635e+03 2.41682e+04 1.79012e+04 2.23743e+02 3.35213e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56696e+04 -1.98992e+03 -2.59847e+05 5.86797e+02 -1.45559e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54765e+04 -9.00828e+04 1.21440e+06 2.96942e+02 -9.53734e+01 Constr. rmsd 2.98270e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34268999 vol min/aver 0.317! load imb.: force 8.6% pme mesh/force 1.160 Step Time 34269000 68538.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41945e+03 2.37627e+04 1.79742e+04 1.75437e+02 3.44322e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59060e+04 -1.83819e+03 -2.59712e+05 6.09956e+02 -1.45259e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46167e+04 -9.06426e+04 1.21443e+06 2.92340e+02 2.23285e+02 Constr. rmsd 3.02966e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34269999 vol min/aver 0.343! load imb.: force 8.8% pme mesh/force 1.140 Step Time 34270000 68540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51196e+03 2.45234e+04 1.81570e+04 2.01724e+02 3.38066e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59783e+04 -1.58246e+03 -2.60340e+05 6.34601e+02 -1.44535e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51660e+04 -8.93687e+04 1.21464e+06 2.95280e+02 2.76202e+02 Constr. rmsd 3.09940e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34270999 vol min/aver 0.324! load imb.: force 9.1% pme mesh/force 1.128 Step Time 34271000 68542.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53474e+03 2.42001e+04 1.80401e+04 1.60550e+02 3.51783e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59949e+04 -2.85613e+03 -2.58960e+05 6.16049e+02 -1.44752e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50309e+04 -8.97212e+04 1.21467e+06 2.94557e+02 -3.28154e+02 Constr. rmsd 2.92028e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34271999 vol min/aver 0.326! load imb.: force 9.8% pme mesh/force 1.135 Step Time 34272000 68544.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42124e+03 2.42063e+04 1.80044e+04 1.97218e+02 3.44976e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59623e+04 -2.53778e+03 -2.59352e+05 5.92768e+02 -1.45056e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54198e+04 -8.96358e+04 1.21456e+06 2.96639e+02 -2.21589e+02 Constr. rmsd 3.00087e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34272999 vol min/aver 0.339! load imb.: force 11.3% pme mesh/force 1.139 Step Time 34273000 68546.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65629e+03 2.45279e+04 1.82691e+04 1.90883e+02 3.48574e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57486e+04 -2.90786e+03 -2.58432e+05 6.12136e+02 -1.43849e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45858e+04 -8.92636e+04 1.21478e+06 2.92174e+02 -4.64381e+02 Constr. rmsd 2.91275e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34273999 vol min/aver 0.355! load imb.: force 17.9% pme mesh/force 1.122 Step Time 34274000 68548.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55302e+03 2.44431e+04 1.78924e+04 1.97292e+02 3.41292e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58576e+04 -1.72225e+03 -2.60192e+05 6.13295e+02 -1.44944e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57690e+04 -8.91753e+04 1.21477e+06 2.98508e+02 2.07432e+02 Constr. rmsd 2.98792e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34274999 vol min/aver 0.333! load imb.: force 9.7% pme mesh/force 1.139 Step Time 34275000 68550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30910e+03 2.49659e+04 1.80920e+04 1.93624e+02 3.45555e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59034e+04 -1.89887e+03 -2.59031e+05 5.72290e+02 -1.43438e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54914e+04 -8.79466e+04 1.21475e+06 2.97022e+02 -7.10002e+01 Constr. rmsd 3.07429e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34275999 vol min/aver 0.335! load imb.: force 10.7% pme mesh/force 1.129 Step Time 34276000 68552.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30364e+03 2.44278e+04 1.79665e+04 1.56989e+02 3.35954e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58338e+04 -2.24221e+03 -2.59297e+05 6.09994e+02 -1.44881e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52273e+04 -8.96536e+04 1.21482e+06 2.95608e+02 1.02410e+02 Constr. rmsd 2.96013e-06 DD step 34276999 vol min/aver 0.315 load imb.: force 11.3% pme mesh/force 1.154 Step Time 34277000 68554.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64288e+03 2.48811e+04 1.79929e+04 1.64581e+02 3.42644e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61919e+04 -1.72502e+03 -2.59566e+05 6.20844e+02 -1.43371e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54155e+04 -8.79552e+04 1.21491e+06 2.96615e+02 4.46035e+01 Constr. rmsd 3.19448e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34277999 vol min/aver 0.323! load imb.: force 9.2% pme mesh/force 1.153 Step Time 34278000 68556.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40721e+03 2.40433e+04 1.81382e+04 1.84891e+02 3.46889e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59097e+04 -1.52004e+03 -2.59745e+05 6.51804e+02 -1.44461e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55806e+04 -8.88804e+04 1.21503e+06 2.97499e+02 3.61340e+02 Constr. rmsd 2.98387e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34278999 vol min/aver 0.327! load imb.: force 10.8% pme mesh/force 1.134 Step Time 34279000 68558.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49727e+03 2.45876e+04 1.80649e+04 1.42675e+02 3.44411e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59963e+04 -2.67379e+03 -2.58448e+05 5.79225e+02 -1.43809e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60582e+04 -8.77512e+04 1.21502e+06 3.00056e+02 5.14520e+02 Constr. rmsd 3.07957e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34279999 vol min/aver 0.328! load imb.: force 9.8% pme mesh/force 1.130 Step Time 34280000 68560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56419e+03 2.44294e+04 1.81727e+04 1.61432e+02 3.38975e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60639e+04 -2.46889e+03 -2.58591e+05 5.57014e+02 -1.43722e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48237e+04 -8.88982e+04 1.21514e+06 2.93448e+02 -4.83969e+01 Constr. rmsd 2.89848e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34280999 vol min/aver 0.341! load imb.: force 9.1% pme mesh/force 1.142 Step Time 34281000 68562.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44117e+03 2.42725e+04 1.79314e+04 1.98619e+02 3.53450e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64665e+04 -1.97289e+03 -2.59100e+05 6.10602e+02 -1.43618e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.65115e+04 -8.71066e+04 1.21510e+06 3.02482e+02 7.26779e+02 Constr. rmsd 3.06462e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34281999 vol min/aver 0.357! load imb.: force 9.7% pme mesh/force 1.153 Step Time 34282000 68564.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63852e+03 2.46378e+04 1.78511e+04 1.90205e+02 3.48315e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64257e+04 -1.83780e+03 -2.59658e+05 5.98302e+02 -1.43671e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56289e+04 -8.80422e+04 1.21505e+06 2.97758e+02 -9.50007e+01 Constr. rmsd 3.03054e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34282999 vol min/aver 0.354! load imb.: force 10.2% pme mesh/force 1.153 Step Time 34283000 68566.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52234e+03 2.42109e+04 1.79969e+04 1.79802e+02 3.47924e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63488e+04 -1.54204e+03 -2.60010e+05 6.12454e+02 -1.44202e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55891e+04 -8.86124e+04 1.21505e+06 2.97545e+02 5.05085e+02 Constr. rmsd 2.85690e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34283999 vol min/aver 0.340! load imb.: force 11.6% pme mesh/force 1.156 Step Time 34284000 68568.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53642e+03 2.43434e+04 1.80023e+04 1.85494e+02 3.34706e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63021e+04 -1.74343e+03 -2.59386e+05 6.29849e+02 -1.43782e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51313e+04 -8.86511e+04 1.21506e+06 2.95095e+02 -2.08789e+02 Constr. rmsd 2.95600e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34284999 vol min/aver 0.343! load imb.: force 10.7% pme mesh/force 1.127 Step Time 34285000 68570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56164e+03 2.45151e+04 1.79334e+04 1.90782e+02 3.49949e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62778e+04 -2.38083e+03 -2.59070e+05 5.89164e+02 -1.43883e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53913e+04 -8.84919e+04 1.21525e+06 2.96486e+02 1.58103e+01 Constr. rmsd 2.86493e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34285999 vol min/aver 0.333! load imb.: force 13.7% pme mesh/force 1.092 Step Time 34286000 68572.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40490e+03 2.46892e+04 1.78911e+04 1.87780e+02 3.39585e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62718e+04 -1.54475e+03 -2.60049e+05 6.17135e+02 -1.44136e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54139e+04 -8.87218e+04 1.21527e+06 2.96607e+02 9.79862e+01 Constr. rmsd 2.93320e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34286999 vol min/aver 0.343! load imb.: force 13.9% pme mesh/force 1.105 Step Time 34287000 68574.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59146e+03 2.43684e+04 1.79232e+04 1.77123e+02 3.38340e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61747e+04 -2.05051e+03 -2.58872e+05 6.41658e+02 -1.43662e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54957e+04 -8.81665e+04 1.21523e+06 2.97045e+02 -4.05085e+02 Constr. rmsd 2.99219e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34287999 vol min/aver 0.340! load imb.: force 13.1% pme mesh/force 1.081 Step Time 34288000 68576.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43387e+03 2.45522e+04 1.78898e+04 1.84833e+02 3.51673e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63346e+04 -2.62536e+03 -2.58300e+05 5.77377e+02 -1.43436e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49260e+04 -8.85097e+04 1.21532e+06 2.93996e+02 1.39662e+01 Constr. rmsd 2.92130e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34288999 vol min/aver 0.332! load imb.: force 9.9% pme mesh/force 1.116 Step Time 34289000 68578.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69674e+03 2.48832e+04 1.77771e+04 1.98214e+02 3.38016e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65170e+04 -2.76282e+03 -2.58682e+05 6.60600e+02 -1.43331e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53965e+04 -8.79348e+04 1.21519e+06 2.96514e+02 -4.99918e+02 Constr. rmsd 3.02942e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34289999 vol min/aver 0.334! load imb.: force 11.8% pme mesh/force 1.137 Step Time 34290000 68580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57017e+03 2.49202e+04 1.79601e+04 1.61968e+02 3.39760e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65676e+04 -2.13530e+03 -2.58551e+05 5.84644e+02 -1.42524e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58843e+04 -8.66394e+04 1.21530e+06 2.99125e+02 -6.19850e+01 Constr. rmsd 3.07411e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34290999 vol min/aver 0.336! load imb.: force 10.1% pme mesh/force 1.094 Step Time 34291000 68582.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48827e+03 2.42824e+04 1.80042e+04 1.74965e+02 3.49602e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67308e+04 -1.98972e+03 -2.59360e+05 6.01777e+02 -1.43571e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52682e+04 -8.83028e+04 1.21541e+06 2.95827e+02 2.79100e+02 Constr. rmsd 2.95829e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34291999 vol min/aver 0.331! load imb.: force 10.5% pme mesh/force 1.128 Step Time 34292000 68584.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53628e+03 2.46267e+04 1.79719e+04 2.05812e+02 3.40154e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65770e+04 -2.46540e+03 -2.59121e+05 5.94237e+02 -1.43673e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58194e+04 -8.78533e+04 1.21537e+06 2.98777e+02 1.97675e+02 Constr. rmsd 3.00759e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34292999 vol min/aver 0.332! load imb.: force 10.9% pme mesh/force 1.108 Step Time 34293000 68586.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40894e+03 2.47194e+04 1.80226e+04 1.79915e+02 3.35158e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61425e+04 -1.56821e+03 -2.58866e+05 5.95387e+02 -1.43014e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57883e+04 -8.72258e+04 1.21548e+06 2.98611e+02 1.55295e+02 Constr. rmsd 3.04148e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34293999 vol min/aver 0.342! load imb.: force 10.4% pme mesh/force 1.110 Step Time 34294000 68588.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40681e+03 2.41898e+04 1.79055e+04 1.82606e+02 3.49650e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62898e+04 -1.51448e+03 -2.59674e+05 6.17671e+02 -1.44099e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56238e+04 -8.84755e+04 1.21527e+06 2.97731e+02 2.77952e+02 Constr. rmsd 2.98705e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34294999 vol min/aver 0.354! load imb.: force 8.5% pme mesh/force 1.128 Step Time 34295000 68590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55406e+03 2.42402e+04 1.78175e+04 1.63022e+02 3.38889e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63662e+04 -2.43868e+03 -2.58758e+05 6.25408e+02 -1.44042e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55769e+04 -8.84647e+04 1.21530e+06 2.97480e+02 -6.19936e+02 Constr. rmsd 3.08042e-06 DD step 34295999 vol min/aver 0.344 load imb.: force 11.2% pme mesh/force 1.145 Step Time 34296000 68592.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46120e+03 2.38369e+04 1.79815e+04 1.95115e+02 3.34415e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61171e+04 -2.25919e+03 -2.59231e+05 6.24548e+02 -1.44930e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51142e+04 -8.98153e+04 1.21538e+06 2.95003e+02 -3.64971e+02 Constr. rmsd 2.84613e-06 DD step 34296999 vol min/aver 0.342 load imb.: force 11.2% pme mesh/force 1.100 Step Time 34297000 68594.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55080e+03 2.44824e+04 1.79624e+04 1.87126e+02 3.48946e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62527e+04 -1.98883e+03 -2.59620e+05 5.96938e+02 -1.44087e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52707e+04 -8.88163e+04 1.21570e+06 2.95840e+02 -2.68081e+02 Constr. rmsd 2.92117e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34297999 vol min/aver 0.348! load imb.: force 9.8% pme mesh/force 1.134 Step Time 34298000 68596.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39028e+03 2.41845e+04 1.79929e+04 1.45624e+02 3.38756e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60817e+04 -1.74813e+03 -2.59991e+05 6.04796e+02 -1.44952e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57320e+04 -8.92197e+04 1.21569e+06 2.98310e+02 4.23826e+02 Constr. rmsd 2.97296e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34298999 vol min/aver 0.333! load imb.: force 9.1% pme mesh/force 1.140 Step Time 34299000 68598.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71867e+03 2.46517e+04 1.77542e+04 1.82523e+02 3.49123e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63985e+04 -2.16879e+03 -2.59628e+05 6.23490e+02 -1.43976e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49475e+04 -8.90290e+04 1.21582e+06 2.94111e+02 7.86081e+02 Constr. rmsd 2.96310e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34299999 vol min/aver 0.351! load imb.: force 9.4% pme mesh/force 1.148 Step Time 34300000 68600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52960e+03 2.46481e+04 1.77823e+04 1.61622e+02 3.43087e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63721e+04 -2.40744e+03 -2.59102e+05 5.91694e+02 -1.43993e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43176e+04 -8.96752e+04 1.21583e+06 2.90739e+02 -1.99930e+02 Constr. rmsd 2.92428e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34300999 vol min/aver 0.359! load imb.: force 10.0% pme mesh/force 1.134 Step Time 34301000 68602.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66381e+03 2.46517e+04 1.79808e+04 1.76954e+02 3.38389e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60809e+04 -2.26265e+03 -2.59272e+05 6.16673e+02 -1.43980e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49659e+04 -8.90142e+04 1.21598e+06 2.94209e+02 -2.30709e+02 Constr. rmsd 3.22219e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34301999 vol min/aver 0.353! load imb.: force 10.1% pme mesh/force 1.124 Step Time 34302000 68604.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32329e+03 2.40843e+04 1.79965e+04 1.73444e+02 3.47672e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63257e+04 -2.35947e+03 -2.59216e+05 6.15057e+02 -1.44580e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58029e+04 -8.87775e+04 1.21594e+06 2.98689e+02 1.88992e+02 Constr. rmsd 3.03295e-06 DD step 34302999 vol min/aver 0.351 load imb.: force 25.1% pme mesh/force 1.003 Step Time 34303000 68606.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59990e+03 2.43616e+04 1.79613e+04 1.73755e+02 3.47420e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62559e+04 -1.63311e+03 -2.59884e+05 5.96248e+02 -1.44094e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51532e+04 -8.89411e+04 1.21581e+06 2.95212e+02 -1.04866e+02 Constr. rmsd 2.91624e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34303999 vol min/aver 0.350! load imb.: force 8.9% pme mesh/force 1.113 Step Time 34304000 68608.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53962e+03 2.43979e+04 1.80472e+04 2.35396e+02 3.37355e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60827e+04 -1.62301e+03 -2.59739e+05 6.08967e+02 -1.44076e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49756e+04 -8.91007e+04 1.21575e+06 2.94261e+02 -1.99767e+02 Constr. rmsd 3.05972e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34304999 vol min/aver 0.358! load imb.: force 9.9% pme mesh/force 1.117 Step Time 34305000 68610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64712e+03 2.45550e+04 1.78570e+04 1.71204e+02 3.34562e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58759e+04 -2.54855e+03 -2.58623e+05 6.15204e+02 -1.44104e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52176e+04 -8.88864e+04 1.21584e+06 2.95556e+02 -7.04133e+02 Constr. rmsd 3.06256e-06 DD step 34305999 vol min/aver 0.345 load imb.: force 8.9% pme mesh/force 1.111 Step Time 34306000 68612.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44472e+03 2.45003e+04 1.79726e+04 1.93569e+02 3.55876e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62831e+04 -1.96677e+03 -2.59234e+05 6.31411e+02 -1.43616e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50005e+04 -8.86157e+04 1.21605e+06 2.94394e+02 5.13538e+02 Constr. rmsd 3.03063e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34306999 vol min/aver 0.340! load imb.: force 11.5% pme mesh/force 1.064 Step Time 34307000 68614.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61085e+03 2.42408e+04 1.78860e+04 1.64141e+02 3.42590e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59465e+04 -2.74410e+03 -2.58420e+05 6.00278e+02 -1.44290e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55358e+04 -8.87543e+04 1.21596e+06 2.97259e+02 -3.68793e+02 Constr. rmsd 3.04772e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34307999 vol min/aver 0.333! load imb.: force 8.4% pme mesh/force 1.108 Step Time 34308000 68616.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62836e+03 2.43482e+04 1.79462e+04 2.36007e+02 3.42091e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57787e+04 -2.33652e+03 -2.58473e+05 6.26297e+02 -1.43824e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47710e+04 -8.90534e+04 1.21605e+06 2.93166e+02 6.42314e+01 Constr. rmsd 3.03828e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34308999 vol min/aver 0.344! load imb.: force 9.6% pme mesh/force 1.145 Step Time 34309000 68618.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57107e+03 2.43931e+04 1.79108e+04 1.73603e+02 3.38041e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60932e+04 -2.03380e+03 -2.59501e+05 6.14457e+02 -1.44398e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57971e+04 -8.86009e+04 1.21598e+06 2.98658e+02 -3.17915e+02 Constr. rmsd 3.08632e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34309999 vol min/aver 0.340! load imb.: force 11.2% pme mesh/force 1.132 Step Time 34310000 68620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61688e+03 2.46114e+04 1.79824e+04 1.94779e+02 3.48086e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59749e+04 -2.11302e+03 -2.59378e+05 5.73924e+02 -1.44056e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47995e+04 -8.92561e+04 1.21597e+06 2.93318e+02 8.60045e+00 Constr. rmsd 2.90624e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34310999 vol min/aver 0.305! load imb.: force 8.8% pme mesh/force 1.131 Step Time 34311000 68622.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54248e+03 2.43271e+04 1.79810e+04 1.75663e+02 3.43993e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60285e+04 -2.21118e+03 -2.58595e+05 6.36303e+02 -1.43675e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59581e+04 -8.77173e+04 1.21591e+06 2.99520e+02 2.64875e+02 Constr. rmsd 3.02854e-06 DD step 34311999 vol min/aver 0.285 load imb.: force 9.6% pme mesh/force 1.096 Step Time 34312000 68624.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68351e+03 2.49033e+04 1.80011e+04 1.83136e+02 3.45383e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61752e+04 -1.44331e+03 -2.58947e+05 5.70490e+02 -1.42420e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54786e+04 -8.69412e+04 1.21613e+06 2.96953e+02 2.95625e+02 Constr. rmsd 2.99807e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34312999 vol min/aver 0.322! load imb.: force 11.4% pme mesh/force 1.123 Step Time 34313000 68626.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52051e+03 2.46477e+04 1.79979e+04 1.78336e+02 3.42093e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62156e+04 -1.36743e+03 -2.59679e+05 6.57078e+02 -1.43408e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56774e+04 -8.77310e+04 1.21607e+06 2.98018e+02 -3.88477e+01 Constr. rmsd 2.94557e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34313999 vol min/aver 0.339! load imb.: force 11.5% pme mesh/force 1.107 Step Time 34314000 68628.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64816e+03 2.46578e+04 1.79761e+04 1.66271e+02 3.41408e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59881e+04 -2.24011e+03 -2.57916e+05 6.66087e+02 -1.42640e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48107e+04 -8.78292e+04 1.21616e+06 2.93378e+02 -1.22192e+01 Constr. rmsd 2.99380e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34314999 vol min/aver 0.316! load imb.: force 10.4% pme mesh/force 1.115 Step Time 34315000 68630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36634e+03 2.44236e+04 1.79268e+04 1.73827e+02 3.34274e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62635e+04 -1.50847e+03 -2.59494e+05 6.48216e+02 -1.43857e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54149e+04 -8.84420e+04 1.21617e+06 2.96613e+02 -1.81492e+02 Constr. rmsd 3.06140e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34315999 vol min/aver 0.308! load imb.: force 10.3% pme mesh/force 1.105 Step Time 34316000 68632.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35250e+03 2.45548e+04 1.80713e+04 1.91000e+02 3.49039e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60924e+04 -2.18097e+03 -2.58573e+05 6.39756e+02 -1.43362e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62663e+04 -8.70954e+04 1.21626e+06 3.01169e+02 4.28430e+01 Constr. rmsd 2.97880e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34316999 vol min/aver 0.331! load imb.: force 8.8% pme mesh/force 1.132 Step Time 34317000 68634.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51115e+03 2.44038e+04 1.81090e+04 1.94928e+02 3.50447e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61714e+04 -1.78592e+03 -2.59130e+05 6.33015e+02 -1.43389e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64983e+04 -8.68902e+04 1.21631e+06 3.02411e+02 2.32848e+02 Constr. rmsd 3.09165e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34317999 vol min/aver 0.340! load imb.: force 10.4% pme mesh/force 1.121 Step Time 34318000 68636.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55892e+03 2.45525e+04 1.79386e+04 1.71653e+02 3.43123e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63275e+04 -2.41313e+03 -2.57781e+05 6.54624e+02 -1.42559e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52620e+04 -8.72969e+04 1.21630e+06 2.95794e+02 1.83185e+01 Constr. rmsd 3.07727e-06 DD step 34318999 vol min/aver 0.338 load imb.: force 13.5% pme mesh/force 1.110 Step Time 34319000 68638.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53404e+03 2.41245e+04 1.80671e+04 1.70997e+02 3.46401e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61181e+04 -2.10180e+03 -2.59274e+05 6.33470e+02 -1.44263e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59156e+04 -8.83477e+04 1.21649e+06 2.99293e+02 4.75198e+02 Constr. rmsd 2.94386e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34319999 vol min/aver 0.345! load imb.: force 9.7% pme mesh/force 1.115 Step Time 34320000 68640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40250e+03 2.42902e+04 1.79102e+04 1.85154e+02 3.53121e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63679e+04 -1.79428e+03 -2.59482e+05 6.12805e+02 -1.43977e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59433e+04 -8.80335e+04 1.21665e+06 2.99441e+02 6.20959e+02 Constr. rmsd 3.03997e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34320999 vol min/aver 0.346! load imb.: force 8.3% pme mesh/force 1.085 Step Time 34321000 68642.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53458e+03 2.45266e+04 1.78389e+04 1.97619e+02 3.42582e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61482e+04 -2.93336e+03 -2.58154e+05 6.22186e+02 -1.43793e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60065e+04 -8.77868e+04 1.21652e+06 2.99779e+02 -1.17086e+02 Constr. rmsd 3.01984e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34321999 vol min/aver 0.340! load imb.: force 11.8% pme mesh/force 1.071 Step Time 34322000 68644.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49814e+03 2.39444e+04 1.79433e+04 1.96149e+02 3.55673e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60836e+04 -1.89561e+03 -2.59519e+05 6.07625e+02 -1.44585e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47516e+04 -8.98331e+04 1.21652e+06 2.93062e+02 1.40894e+02 Constr. rmsd 2.91377e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34322999 vol min/aver 0.319! load imb.: force 12.3% pme mesh/force 1.073 Step Time 34323000 68646.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47504e+03 2.41803e+04 1.78574e+04 1.79360e+02 3.40084e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62453e+04 -1.80727e+03 -2.60023e+05 6.46009e+02 -1.44846e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51527e+04 -8.96932e+04 1.21663e+06 2.95209e+02 9.51166e+01 Constr. rmsd 3.11672e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34323999 vol min/aver 0.315! load imb.: force 14.0% pme mesh/force 1.106 Step Time 34324000 68648.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45996e+03 2.44374e+04 1.79433e+04 1.72470e+02 3.38873e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58567e+04 -1.56068e+03 -2.59722e+05 6.15312e+02 -1.44408e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47379e+04 -8.96706e+04 1.21668e+06 2.92989e+02 -7.41798e+01 Constr. rmsd 3.01630e-06 DD step 34324999 vol min/aver 0.341 load imb.: force 9.2% pme mesh/force 1.120 Step Time 34325000 68650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45714e+03 2.39736e+04 1.79720e+04 1.75749e+02 3.50277e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61372e+04 -2.12469e+03 -2.59815e+05 6.18100e+02 -1.45103e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53039e+04 -8.97989e+04 1.21672e+06 2.96018e+02 -3.01643e+02 Constr. rmsd 2.96338e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34325999 vol min/aver 0.348! load imb.: force 9.1% pme mesh/force 1.110 Step Time 34326000 68652.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37782e+03 2.40650e+04 1.79829e+04 2.05943e+02 3.54837e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62760e+04 -1.53153e+03 -2.60403e+05 6.01314e+02 -1.44877e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60262e+04 -8.88512e+04 1.21671e+06 2.99884e+02 1.71657e+02 Constr. rmsd 2.91495e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34326999 vol min/aver 0.333! load imb.: force 10.6% pme mesh/force 1.128 Step Time 34327000 68654.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43283e+03 2.41205e+04 1.79161e+04 2.21098e+02 3.52107e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61155e+04 -2.09408e+03 -2.59505e+05 6.01975e+02 -1.44670e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47139e+04 -8.99560e+04 1.21673e+06 2.92860e+02 8.40979e+01 Constr. rmsd 2.92852e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34327999 vol min/aver 0.328! load imb.: force 10.5% pme mesh/force 1.105 Step Time 34328000 68656.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54906e+03 2.44689e+04 1.80357e+04 1.71835e+02 3.49432e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60679e+04 -2.21136e+03 -2.58720e+05 6.18438e+02 -1.43525e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56307e+04 -8.78943e+04 1.21677e+06 2.97767e+02 4.08606e+02 Constr. rmsd 3.08700e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34328999 vol min/aver 0.336! load imb.: force 10.9% pme mesh/force 1.123 Step Time 34329000 68658.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70515e+03 2.46181e+04 1.80994e+04 2.05820e+02 3.43893e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60550e+04 -1.69430e+03 -2.59360e+05 6.10602e+02 -1.43322e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.66093e+04 -8.67124e+04 1.21679e+06 3.03005e+02 -4.93417e+02 Constr. rmsd 3.18101e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34329999 vol min/aver 0.338! load imb.: force 11.5% pme mesh/force 1.121 Step Time 34330000 68660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53814e+03 2.44589e+04 1.80130e+04 1.91947e+02 3.32747e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59727e+04 -2.82607e+03 -2.57686e+05 6.15076e+02 -1.43395e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62964e+04 -8.70982e+04 1.21678e+06 3.01331e+02 -4.53719e+02 Constr. rmsd 2.99708e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34330999 vol min/aver 0.354! load imb.: force 11.2% pme mesh/force 1.108 Step Time 34331000 68662.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60605e+03 2.41808e+04 1.80598e+04 1.90594e+02 3.49121e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57370e+04 -2.30710e+03 -2.59058e+05 6.40463e+02 -1.44459e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54947e+04 -8.89645e+04 1.21679e+06 2.97040e+02 -3.93883e+02 Constr. rmsd 3.07519e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34331999 vol min/aver 0.335! load imb.: force 15.1% pme mesh/force 1.129 Step Time 34332000 68664.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67232e+03 2.44329e+04 1.80892e+04 1.87964e+02 3.37933e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60120e+04 -2.60436e+03 -2.58473e+05 6.83890e+02 -1.43620e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54540e+04 -8.81662e+04 1.21683e+06 2.96822e+02 -3.15253e+02 Constr. rmsd 3.05045e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34332999 vol min/aver 0.343! load imb.: force 10.1% pme mesh/force 1.147 Step Time 34333000 68666.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49627e+03 2.47112e+04 1.80501e+04 1.83922e+02 3.36389e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59557e+04 -2.18084e+03 -2.58461e+05 6.94517e+02 -1.43187e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61425e+04 -8.70440e+04 1.21676e+06 3.00507e+02 6.01832e+00 Constr. rmsd 3.12986e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34333999 vol min/aver 0.346! load imb.: force 11.9% pme mesh/force 1.124 Step Time 34334000 68668.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57122e+03 2.43986e+04 1.80725e+04 1.78023e+02 3.25374e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60956e+04 -2.25249e+03 -2.59277e+05 6.16623e+02 -1.44343e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57876e+04 -8.85556e+04 1.21680e+06 2.98607e+02 -2.12193e+02 Constr. rmsd 3.05109e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34334999 vol min/aver 0.355! load imb.: force 8.6% pme mesh/force 1.112 Step Time 34335000 68670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37974e+03 2.40035e+04 1.81622e+04 1.68429e+02 3.54684e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61405e+04 -2.27578e+03 -2.58947e+05 6.35781e+02 -1.44186e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52569e+04 -8.89286e+04 1.21689e+06 2.95767e+02 -9.91216e+01 Constr. rmsd 2.96709e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34335999 vol min/aver 0.341! load imb.: force 11.8% pme mesh/force 1.090 Step Time 34336000 68672.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56895e+03 2.44112e+04 1.81138e+04 1.60925e+02 3.38061e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59889e+04 -1.85479e+03 -2.59035e+05 6.15875e+02 -1.43649e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50382e+04 -8.86110e+04 1.21698e+06 2.94596e+02 -8.08024e+01 Constr. rmsd 2.92548e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34336999 vol min/aver 0.356! load imb.: force 10.8% pme mesh/force 1.063 Step Time 34337000 68674.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46826e+03 2.43427e+04 1.80084e+04 1.63296e+02 3.34149e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58901e+04 -2.52688e+03 -2.58430e+05 6.14338e+02 -1.44129e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47408e+04 -8.93877e+04 1.21703e+06 2.93004e+02 -1.17099e+02 Constr. rmsd 2.90216e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34337999 vol min/aver 0.334! load imb.: force 9.6% pme mesh/force 1.130 Step Time 34338000 68676.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40875e+03 2.44834e+04 1.80978e+04 2.36963e+02 3.47626e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61243e+04 -1.69681e+03 -2.59515e+05 5.99847e+02 -1.43785e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51916e+04 -8.85931e+04 1.21720e+06 2.95417e+02 4.50482e+02 Constr. rmsd 2.99064e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34338999 vol min/aver 0.319! load imb.: force 9.8% pme mesh/force 1.106 Step Time 34339000 68678.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40091e+03 2.39422e+04 1.80341e+04 1.89513e+02 3.37507e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59595e+04 -1.27716e+03 -2.60191e+05 6.06700e+02 -1.44960e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51992e+04 -8.97606e+04 1.21727e+06 2.95458e+02 2.29495e+02 Constr. rmsd 2.95463e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34339999 vol min/aver 0.336! load imb.: force 9.1% pme mesh/force 1.089 Step Time 34340000 68680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49582e+03 2.38305e+04 1.80073e+04 1.78734e+02 3.51300e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61575e+04 -2.10464e+03 -2.59312e+05 6.12974e+02 -1.44621e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54540e+04 -8.91667e+04 1.21728e+06 2.96822e+02 3.23830e+02 Constr. rmsd 3.08046e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34340999 vol min/aver 0.325! load imb.: force 12.1% pme mesh/force 1.100 Step Time 34341000 68682.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53644e+03 2.41763e+04 1.81196e+04 2.10516e+02 3.44653e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57536e+04 -2.09438e+03 -2.59047e+05 6.05429e+02 -1.44293e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56724e+04 -8.86204e+04 1.21735e+06 2.97991e+02 -3.66900e+01 Constr. rmsd 2.95735e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34341999 vol min/aver 0.343! load imb.: force 9.1% pme mesh/force 1.117 Step Time 34342000 68684.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42522e+03 2.44160e+04 1.80113e+04 1.77123e+02 3.40404e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60164e+04 -2.20460e+03 -2.58511e+05 6.41325e+02 -1.43625e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47101e+04 -8.89145e+04 1.21724e+06 2.92840e+02 -9.17599e+01 Constr. rmsd 3.01413e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34342999 vol min/aver 0.351! load imb.: force 9.9% pme mesh/force 1.104 Step Time 34343000 68686.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60182e+03 2.44806e+04 1.81020e+04 1.22748e+02 3.43463e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58147e+04 -2.44528e+03 -2.58140e+05 6.00538e+02 -1.43428e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49507e+04 -8.84777e+04 1.21734e+06 2.94128e+02 9.36078e+01 Constr. rmsd 2.86512e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34343999 vol min/aver 0.357! load imb.: force 8.7% pme mesh/force 1.100 Step Time 34344000 68688.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38730e+03 2.42086e+04 1.79827e+04 1.49761e+02 3.42879e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58802e+04 -1.72544e+03 -2.59391e+05 6.16109e+02 -1.44463e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52048e+04 -8.92581e+04 1.21738e+06 2.95488e+02 3.68875e+01 Constr. rmsd 2.98262e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34344999 vol min/aver 0.352! load imb.: force 10.6% pme mesh/force 1.112 Step Time 34345000 68690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62857e+03 2.40697e+04 1.79744e+04 1.71085e+02 3.35710e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61484e+04 -1.96495e+03 -2.59702e+05 6.06813e+02 -1.44711e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46206e+04 -9.00900e+04 1.21740e+06 2.92361e+02 1.80381e+02 Constr. rmsd 3.04876e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34345999 vol min/aver 0.341! load imb.: force 9.5% pme mesh/force 1.152 Step Time 34346000 68692.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59963e+03 2.39498e+04 1.79166e+04 1.80162e+02 3.33403e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59784e+04 -1.76067e+03 -2.59533e+05 6.13034e+02 -1.44722e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48400e+04 -8.98823e+04 1.21736e+06 2.93535e+02 -1.53800e+02 Constr. rmsd 2.92859e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34346999 vol min/aver 0.350! load imb.: force 9.6% pme mesh/force 1.121 Step Time 34347000 68694.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50627e+03 2.42898e+04 1.80387e+04 1.59401e+02 3.42842e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59353e+04 -2.32441e+03 -2.58530e+05 6.63097e+02 -1.43833e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54572e+04 -8.83759e+04 1.21738e+06 2.96839e+02 1.18844e+02 Constr. rmsd 3.06925e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34347999 vol min/aver 0.348! load imb.: force 9.7% pme mesh/force 1.134 Step Time 34348000 68696.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51977e+03 2.44197e+04 1.81510e+04 1.88134e+02 3.49712e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58626e+04 -2.50652e+03 -2.58955e+05 6.20565e+02 -1.44203e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52433e+04 -8.89592e+04 1.21750e+06 2.95694e+02 -2.20391e+02 Constr. rmsd 3.03621e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34348999 vol min/aver 0.345! load imb.: force 11.1% pme mesh/force 1.119 Step Time 34349000 68698.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61901e+03 2.40671e+04 1.79755e+04 1.89454e+02 3.45545e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57922e+04 -2.65754e+03 -2.59069e+05 6.41231e+02 -1.44986e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53834e+04 -8.96029e+04 1.21756e+06 2.96444e+02 2.90181e+02 Constr. rmsd 2.94500e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34349999 vol min/aver 0.366! load imb.: force 9.5% pme mesh/force 1.136 Step Time 34350000 68700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58221e+03 2.43027e+04 1.80043e+04 1.99274e+02 3.45055e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59502e+04 -1.42127e+03 -2.59911e+05 6.52861e+02 -1.44190e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59098e+04 -8.82805e+04 1.21770e+06 2.99261e+02 1.38178e+02 Constr. rmsd 3.03796e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34350999 vol min/aver 0.372! load imb.: force 9.4% pme mesh/force 1.187 Step Time 34351000 68702.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45895e+03 2.44254e+04 1.79879e+04 1.87043e+02 3.44563e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59904e+04 -1.81780e+03 -2.59607e+05 6.59194e+02 -1.44270e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49162e+04 -8.93542e+04 1.21781e+06 2.93943e+02 2.37278e+02 Constr. rmsd 3.05161e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34351999 vol min/aver 0.356! load imb.: force 12.4% pme mesh/force 1.154 Step Time 34352000 68704.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40235e+03 2.42401e+04 1.80002e+04 1.92616e+02 3.46871e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61301e+04 -2.62186e+03 -2.59495e+05 6.49033e+02 -1.45034e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51019e+04 -8.99321e+04 1.21780e+06 2.94937e+02 2.63199e+01 Constr. rmsd 3.03386e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34352999 vol min/aver 0.323! load imb.: force 11.5% pme mesh/force 1.120 Step Time 34353000 68706.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44870e+03 2.43190e+04 1.80058e+04 2.12828e+02 3.50974e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58928e+04 -1.64672e+03 -2.60504e+05 5.86326e+02 -1.45175e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46641e+04 -9.05111e+04 1.21778e+06 2.92594e+02 8.26728e+01 Constr. rmsd 2.99206e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34353999 vol min/aver 0.324! load imb.: force 13.3% pme mesh/force 1.127 Step Time 34354000 68708.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49836e+03 2.43505e+04 1.82692e+04 1.91713e+02 3.51720e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59879e+04 -2.76398e+03 -2.58495e+05 6.09868e+02 -1.43835e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54951e+04 -8.83395e+04 1.21777e+06 2.97042e+02 1.91705e+02 Constr. rmsd 3.09978e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34354999 vol min/aver 0.332! load imb.: force 10.0% pme mesh/force 1.124 Step Time 34355000 68710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61226e+03 2.44836e+04 1.79058e+04 1.73054e+02 3.41187e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57981e+04 -2.68517e+03 -2.58596e+05 6.41524e+02 -1.44255e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49236e+04 -8.93313e+04 1.21775e+06 2.93983e+02 -5.66526e+02 Constr. rmsd 2.95340e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34355999 vol min/aver 0.339! load imb.: force 17.4% pme mesh/force 1.048 Step Time 34356000 68712.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27162e+03 2.41627e+04 1.77681e+04 2.00450e+02 3.42971e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58674e+04 -1.76673e+03 -2.60014e+05 6.49552e+02 -1.45431e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55478e+04 -8.98832e+04 1.21783e+06 2.97324e+02 6.87686e+02 Constr. rmsd 2.94208e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34356999 vol min/aver 0.351! load imb.: force 8.5% pme mesh/force 1.151 Step Time 34357000 68714.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42257e+03 2.40156e+04 1.78995e+04 1.95547e+02 3.48583e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59958e+04 -2.31243e+03 -2.59390e+05 6.35514e+02 -1.45052e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50867e+04 -8.99657e+04 1.21785e+06 2.94856e+02 2.49678e+02 Constr. rmsd 2.98102e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34357999 vol min/aver 0.346! load imb.: force 12.8% pme mesh/force 1.092 Step Time 34358000 68716.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30940e+03 2.42027e+04 1.77671e+04 2.22108e+02 3.43365e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60752e+04 -2.05068e+03 -2.60251e+05 6.33983e+02 -1.45658e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46531e+04 -9.10046e+04 1.21794e+06 2.92535e+02 -3.11892e+02 Constr. rmsd 3.00370e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34358999 vol min/aver 0.322! load imb.: force 9.0% pme mesh/force 1.155 Step Time 34359000 68718.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29693e+03 2.39244e+04 1.77669e+04 1.91906e+02 3.50075e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61959e+04 -1.82992e+03 -2.60100e+05 6.56563e+02 -1.45396e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41998e+04 -9.11965e+04 1.21794e+06 2.90108e+02 2.85830e+02 Constr. rmsd 2.98281e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34359999 vol min/aver 0.328! load imb.: force 10.9% pme mesh/force 1.148 Step Time 34360000 68720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54013e+03 2.43278e+04 1.77500e+04 2.06821e+02 3.39913e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60027e+04 -2.46718e+03 -2.59017e+05 6.45601e+02 -1.44613e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48295e+04 -8.97830e+04 1.21811e+06 2.93479e+02 2.66828e+02 Constr. rmsd 2.97682e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34360999 vol min/aver 0.324! load imb.: force 8.5% pme mesh/force 1.155 Step Time 34361000 68722.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42927e+03 2.41573e+04 1.79812e+04 1.78258e+02 3.43694e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59444e+04 -1.83537e+03 -2.59987e+05 6.14259e+02 -1.45081e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57380e+04 -8.93432e+04 1.21813e+06 2.98342e+02 1.89657e+02 Constr. rmsd 2.96095e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34361999 vol min/aver 0.338! load imb.: force 12.7% pme mesh/force 1.102 Step Time 34362000 68724.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42896e+03 2.43134e+04 1.80394e+04 1.79261e+02 3.38938e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57414e+04 -1.96182e+03 -2.59713e+05 6.45738e+02 -1.44938e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51826e+04 -8.97550e+04 1.21812e+06 2.95369e+02 3.57656e+02 Constr. rmsd 3.07022e-06 DD step 34362999 vol min/aver 0.345 load imb.: force 11.7% pme mesh/force 1.146 Step Time 34363000 68726.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46106e+03 2.43330e+04 1.80216e+04 2.37133e+02 3.46334e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59242e+04 -1.84183e+03 -2.59596e+05 5.90656e+02 -1.44407e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54751e+04 -8.89316e+04 1.21818e+06 2.96934e+02 -3.88261e+01 Constr. rmsd 2.96572e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34363999 vol min/aver 0.345! load imb.: force 8.2% pme mesh/force 1.145 Step Time 34364000 68728.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63093e+03 2.39948e+04 1.79404e+04 1.54337e+02 3.39531e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60438e+04 -1.38313e+03 -2.60016e+05 5.96747e+02 -1.44643e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51738e+04 -8.94692e+04 1.21816e+06 2.95322e+02 -4.33718e+01 Constr. rmsd 3.08657e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34364999 vol min/aver 0.338! load imb.: force 10.2% pme mesh/force 1.110 Step Time 34365000 68730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50970e+03 2.45109e+04 1.79776e+04 1.94383e+02 3.46193e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59210e+04 -2.06861e+03 -2.59631e+05 6.41419e+02 -1.44482e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48202e+04 -8.96621e+04 1.21806e+06 2.93429e+02 -4.94679e+02 Constr. rmsd 2.96069e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34365999 vol min/aver 0.332! load imb.: force 9.0% pme mesh/force 1.123 Step Time 34366000 68732.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58069e+03 2.42115e+04 1.78366e+04 1.76538e+02 3.37253e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56781e+04 -2.26368e+03 -2.59226e+05 6.38701e+02 -1.44995e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50802e+04 -8.99151e+04 1.21813e+06 2.94821e+02 -2.88798e+02 Constr. rmsd 2.92786e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34366999 vol min/aver 0.316! load imb.: force 10.9% pme mesh/force 1.113 Step Time 34367000 68734.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39158e+03 2.41079e+04 1.80711e+04 1.99625e+02 3.40233e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58678e+04 -2.07758e+03 -2.59763e+05 6.35023e+02 -1.45165e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43423e+04 -9.08228e+04 1.21818e+06 2.90871e+02 2.21335e+01 Constr. rmsd 2.90350e-06 DD step 34367999 vol min/aver 0.309 load imb.: force 7.0% pme mesh/force 1.111 Step Time 34368000 68736.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45583e+03 2.43487e+04 1.81397e+04 1.60139e+02 3.53057e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57743e+04 -2.18784e+03 -2.58858e+05 6.49477e+02 -1.43987e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44671e+04 -8.95201e+04 1.21802e+06 2.91539e+02 -3.87276e+02 Constr. rmsd 2.95281e-06 DD step 34368999 vol min/aver 0.292 load imb.: force 12.9% pme mesh/force 1.126 Step Time 34369000 68738.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58854e+03 2.42932e+04 1.79522e+04 1.92711e+02 3.43085e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61844e+04 -2.16890e+03 -2.59776e+05 6.31955e+02 -1.44671e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53574e+04 -8.93139e+04 1.21815e+06 2.96304e+02 -2.15758e+02 Constr. rmsd 2.92647e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34369999 vol min/aver 0.298! load imb.: force 9.2% pme mesh/force 1.235 Step Time 34370000 68740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49050e+03 2.43545e+04 1.79286e+04 1.44815e+02 3.41063e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58389e+04 -2.39688e+03 -2.58999e+05 6.37312e+02 -1.44590e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47599e+04 -8.98303e+04 1.21828e+06 2.93107e+02 -2.25171e+02 Constr. rmsd 2.85193e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34370999 vol min/aver 0.322! load imb.: force 14.4% pme mesh/force 1.166 Step Time 34371000 68742.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29302e+03 2.41690e+04 1.79542e+04 1.86732e+02 3.48249e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60875e+04 -1.49927e+03 -2.59797e+05 6.34962e+02 -1.44488e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52975e+04 -8.91907e+04 1.21843e+06 2.95984e+02 3.63153e+02 Constr. rmsd 2.95008e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34371999 vol min/aver 0.328! load imb.: force 9.1% pme mesh/force 1.121 Step Time 34372000 68744.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34305e+03 2.42772e+04 1.79178e+04 1.70308e+02 3.36491e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59750e+04 -1.90890e+03 -2.60430e+05 6.38823e+02 -1.45652e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56735e+04 -8.99782e+04 1.21843e+06 2.97997e+02 -1.28102e+02 Constr. rmsd 2.91467e-06 DD step 34372999 vol min/aver 0.299 load imb.: force 8.9% pme mesh/force 1.129 Step Time 34373000 68746.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53081e+03 2.44885e+04 1.79793e+04 1.59441e+02 3.41770e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58812e+04 -1.77706e+03 -2.59472e+05 6.31465e+02 -1.44161e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58880e+04 -8.82730e+04 1.21857e+06 2.99145e+02 -3.06873e+02 Constr. rmsd 2.96709e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34373999 vol min/aver 0.310! load imb.: force 8.7% pme mesh/force 1.156 Step Time 34374000 68748.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39074e+03 2.45174e+04 1.80248e+04 1.66218e+02 3.57700e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61592e+04 -2.29730e+03 -2.58877e+05 6.29307e+02 -1.43710e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54017e+04 -8.83081e+04 1.21852e+06 2.96542e+02 2.55917e+02 Constr. rmsd 2.94568e-06 DD step 34374999 vol min/aver 0.316 load imb.: force 9.4% pme mesh/force 1.174 Step Time 34375000 68750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.73342e+03 2.43963e+04 1.79370e+04 1.92878e+02 3.40051e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58611e+04 -2.05478e+03 -2.59095e+05 5.99361e+02 -1.44030e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48394e+04 -8.91901e+04 1.21855e+06 2.93532e+02 -4.67363e+02 Constr. rmsd 3.02249e-06 DD step 34375999 vol min/aver 0.300 load imb.: force 8.3% pme mesh/force 1.115 Step Time 34376000 68752.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41496e+03 2.46379e+04 1.79408e+04 1.86941e+02 3.46608e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59712e+04 -1.82126e+03 -2.59380e+05 6.18104e+02 -1.43966e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50205e+04 -8.89452e+04 1.21862e+06 2.94501e+02 1.45278e+02 Constr. rmsd 2.90881e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34376999 vol min/aver 0.331! load imb.: force 8.4% pme mesh/force 1.125 Step Time 34377000 68754.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53497e+03 2.43489e+04 1.80280e+04 2.22788e+02 3.45476e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59875e+04 -1.92399e+03 -2.60169e+05 6.14976e+02 -1.44901e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50207e+04 -8.98806e+04 1.21887e+06 2.94502e+02 -8.81253e+01 Constr. rmsd 3.07558e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34377999 vol min/aver 0.334! load imb.: force 12.7% pme mesh/force 1.126 Step Time 34378000 68756.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48944e+03 2.42609e+04 1.81566e+04 1.70892e+02 3.44622e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62216e+04 -1.76589e+03 -2.59413e+05 6.57223e+02 -1.43776e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53481e+04 -8.84283e+04 1.21877e+06 2.96255e+02 2.65868e+02 Constr. rmsd 2.98370e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34378999 vol min/aver 0.305! load imb.: force 14.4% pme mesh/force 1.137 Step Time 34379000 68758.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54913e+03 2.41002e+04 1.82299e+04 1.77074e+02 3.46943e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59209e+04 -2.47072e+03 -2.58341e+05 6.08624e+02 -1.43757e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55864e+04 -8.81704e+04 1.21878e+06 2.97530e+02 2.19408e+02 Constr. rmsd 2.94013e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34379999 vol min/aver 0.302! load imb.: force 8.6% pme mesh/force 1.143 Step Time 34380000 68760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54387e+03 2.45307e+04 1.81661e+04 1.83552e+02 3.54870e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58801e+04 -9.85298e+02 -2.60162e+05 6.20906e+02 -1.43674e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64658e+04 -8.72080e+04 1.21888e+06 3.02237e+02 4.49716e+02 Constr. rmsd 3.04483e-06 DD step 34380999 vol min/aver 0.305 load imb.: force 8.7% pme mesh/force 1.140 Step Time 34381000 68762.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50082e+03 2.45126e+04 1.79044e+04 1.96129e+02 3.55045e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58669e+04 -2.55540e+03 -2.58662e+05 6.49781e+02 -1.44036e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55899e+04 -8.84461e+04 1.21890e+06 2.97549e+02 4.09466e+02 Constr. rmsd 3.07532e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34381999 vol min/aver 0.310! load imb.: force 10.2% pme mesh/force 1.126 Step Time 34382000 68764.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56877e+03 2.44718e+04 1.80379e+04 1.76239e+02 3.30862e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58304e+04 -2.70996e+03 -2.58003e+05 6.37779e+02 -1.43682e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53282e+04 -8.83536e+04 1.21894e+06 2.96148e+02 -4.43869e+02 Constr. rmsd 3.00884e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34382999 vol min/aver 0.301! load imb.: force 8.4% pme mesh/force 1.107 Step Time 34383000 68766.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45058e+03 2.47284e+04 1.80998e+04 1.73675e+02 3.43874e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59435e+04 -2.52175e+03 -2.58362e+05 6.36520e+02 -1.43412e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54253e+04 -8.79870e+04 1.21884e+06 2.96668e+02 -1.43006e+02 Constr. rmsd 3.08674e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34383999 vol min/aver 0.298! load imb.: force 10.3% pme mesh/force 1.125 Step Time 34384000 68768.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37291e+03 2.44744e+04 1.80027e+04 1.92530e+02 3.45833e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57478e+04 -1.82159e+03 -2.59116e+05 6.40415e+02 -1.44048e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50685e+04 -8.89795e+04 1.21878e+06 2.94758e+02 4.47508e+02 Constr. rmsd 3.08017e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34384999 vol min/aver 0.281! load imb.: force 9.1% pme mesh/force 1.128 Step Time 34385000 68770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47882e+03 2.43208e+04 1.79847e+04 1.82795e+02 3.49552e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58797e+04 -2.36973e+03 -2.58590e+05 6.21265e+02 -1.43996e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52090e+04 -8.87874e+04 1.21888e+06 2.95510e+02 -3.11454e+02 Constr. rmsd 3.03397e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34385999 vol min/aver 0.263! load imb.: force 11.5% pme mesh/force 1.126 Step Time 34386000 68772.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58979e+03 2.41793e+04 1.79496e+04 2.13233e+02 3.47758e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56752e+04 -2.01336e+03 -2.58874e+05 6.06225e+02 -1.44197e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53493e+04 -8.88476e+04 1.21883e+06 2.96261e+02 -4.76611e+02 Constr. rmsd 2.99122e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34386999 vol min/aver 0.257! load imb.: force 7.5% pme mesh/force 1.131 Step Time 34387000 68774.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42708e+03 2.40775e+04 1.79971e+04 1.98100e+02 3.38803e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58240e+04 -1.53434e+03 -2.59455e+05 6.68938e+02 -1.44409e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47427e+04 -8.96660e+04 1.21899e+06 2.93014e+02 -1.49516e+02 Constr. rmsd 2.96427e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34387999 vol min/aver 0.263! load imb.: force 9.0% pme mesh/force 1.155 Step Time 34388000 68776.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43984e+03 2.46407e+04 1.79002e+04 1.64761e+02 3.38581e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58740e+04 -2.44194e+03 -2.58856e+05 6.50276e+02 -1.44242e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57170e+04 -8.85253e+04 1.21896e+06 2.98229e+02 -3.68868e+02 Constr. rmsd 3.05368e-06 DD step 34388999 vol min/aver 0.281 load imb.: force 10.5% pme mesh/force 1.093 Step Time 34389000 68778.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67864e+03 2.43564e+04 1.79132e+04 1.67325e+02 3.38704e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57603e+04 -2.09181e+03 -2.57884e+05 6.39924e+02 -1.43073e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57303e+04 -8.73425e+04 1.21903e+06 2.98300e+02 -2.09507e+02 Constr. rmsd 3.12267e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34389999 vol min/aver 0.280! load imb.: force 12.5% pme mesh/force 1.107 Step Time 34390000 68780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65844e+03 2.45776e+04 1.79115e+04 1.74512e+02 3.33725e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57138e+04 -2.69098e+03 -2.57420e+05 6.15993e+02 -1.43122e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50649e+04 -8.80569e+04 1.21918e+06 2.94739e+02 -1.92788e+02 Constr. rmsd 2.97813e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34390999 vol min/aver 0.289! load imb.: force 12.3% pme mesh/force 1.120 Step Time 34391000 68782.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52279e+03 2.39725e+04 1.81946e+04 1.79308e+02 3.49352e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58154e+04 -2.58963e+03 -2.58540e+05 6.10564e+02 -1.44341e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53262e+04 -8.90149e+04 1.21919e+06 2.96138e+02 3.10312e+02 Constr. rmsd 3.28356e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34391999 vol min/aver 0.295! load imb.: force 9.0% pme mesh/force 1.125 Step Time 34392000 68784.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45505e+03 2.41343e+04 1.78634e+04 1.75766e+02 3.61188e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58742e+04 -2.19949e+03 -2.59049e+05 6.55317e+02 -1.44479e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52678e+04 -8.92111e+04 1.21922e+06 2.95825e+02 -3.03850e+02 Constr. rmsd 2.92357e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34392999 vol min/aver 0.328! load imb.: force 9.4% pme mesh/force 1.108 Step Time 34393000 68786.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57883e+03 2.44156e+04 1.78390e+04 1.91407e+02 3.31598e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57823e+04 -2.32569e+03 -2.58929e+05 6.85809e+02 -1.44446e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49959e+04 -8.94502e+04 1.21920e+06 2.94370e+02 -3.45334e+02 Constr. rmsd 3.03423e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34393999 vol min/aver 0.331! load imb.: force 10.5% pme mesh/force 1.114 Step Time 34394000 68788.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40468e+03 2.41455e+04 1.80065e+04 2.10299e+02 3.44160e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58536e+04 -2.46973e+03 -2.58333e+05 6.51811e+02 -1.44088e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59288e+04 -8.81596e+04 1.21924e+06 2.99363e+02 -4.16932e+01 Constr. rmsd 3.02424e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34394999 vol min/aver 0.339! load imb.: force 9.4% pme mesh/force 1.121 Step Time 34395000 68790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60824e+03 2.45430e+04 1.80968e+04 2.00124e+02 3.42413e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60608e+04 -2.34987e+03 -2.58921e+05 6.41430e+02 -1.43696e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50983e+04 -8.85980e+04 1.21938e+06 2.94918e+02 -1.20366e+02 Constr. rmsd 2.88521e-06 DD step 34395999 vol min/aver 0.313 load imb.: force 9.0% pme mesh/force 1.106 Step Time 34396000 68792.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60279e+03 2.41132e+04 1.82064e+04 2.05878e+02 3.47309e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56935e+04 -1.66341e+03 -2.59423e+05 6.28211e+02 -1.44163e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51609e+04 -8.90023e+04 1.21934e+06 2.95253e+02 4.67650e+01 Constr. rmsd 2.98057e-06 DD step 34396999 vol min/aver 0.320 load imb.: force 8.9% pme mesh/force 1.129 Step Time 34397000 68794.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48532e+03 2.44350e+04 1.79812e+04 1.96988e+02 3.40903e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58719e+04 -2.21906e+03 -2.58630e+05 6.53953e+02 -1.43816e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58424e+04 -8.79737e+04 1.21945e+06 2.98900e+02 -2.60836e+01 Constr. rmsd 3.06276e-06 DD step 34397999 vol min/aver 0.327 load imb.: force 13.4% pme mesh/force 1.065 Step Time 34398000 68796.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66274e+03 2.42226e+04 1.79958e+04 2.02706e+02 3.39828e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58041e+04 -2.44450e+03 -2.58547e+05 6.32669e+02 -1.44072e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57191e+04 -8.83531e+04 1.21945e+06 2.98241e+02 -4.53864e+02 Constr. rmsd 2.99700e-06 DD step 34398999 vol min/aver 0.335 load imb.: force 12.2% pme mesh/force 1.212 Step Time 34399000 68798.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34111e+03 2.45767e+04 1.79311e+04 1.84227e+02 3.43015e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56904e+04 -2.60724e+03 -2.58226e+05 6.53869e+02 -1.44026e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54674e+04 -8.85583e+04 1.21954e+06 2.96894e+02 4.66243e+02 Constr. rmsd 3.15671e-06 DD step 34399999 vol min/aver 0.303 load imb.: force 10.4% pme mesh/force 1.089 Step Time 34400000 68800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61758e+03 2.43827e+04 1.79562e+04 1.65118e+02 3.53562e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59690e+04 -2.46071e+03 -2.58859e+05 6.21292e+02 -1.44073e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52842e+04 -8.87883e+04 1.21954e+06 2.95913e+02 3.26555e+02 Constr. rmsd 3.00244e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34400999 vol min/aver 0.304! load imb.: force 11.7% pme mesh/force 1.042 Step Time 34401000 68802.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39824e+03 2.48352e+04 1.79552e+04 1.81656e+02 3.44064e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57504e+04 -2.28987e+03 -2.58654e+05 6.50064e+02 -1.43733e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54756e+04 -8.82574e+04 1.21963e+06 2.96938e+02 1.51648e+02 Constr. rmsd 2.97838e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34401999 vol min/aver 0.292! load imb.: force 8.7% pme mesh/force 1.113 Step Time 34402000 68804.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56859e+03 2.47486e+04 1.80113e+04 1.96631e+02 3.40107e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55831e+04 -2.63745e+03 -2.57981e+05 6.34109e+02 -1.43475e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59494e+04 -8.75254e+04 1.21960e+06 2.99473e+02 -1.38280e+02 Constr. rmsd 2.95734e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34402999 vol min/aver 0.279! load imb.: force 9.5% pme mesh/force 1.108 Step Time 34403000 68806.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60613e+03 2.47645e+04 1.80336e+04 2.06899e+02 3.53262e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55796e+04 -2.35154e+03 -2.57966e+05 6.27647e+02 -1.42967e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54688e+04 -8.74980e+04 1.21961e+06 2.96901e+02 2.09815e+02 Constr. rmsd 3.04414e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34403999 vol min/aver 0.281! load imb.: force 9.5% pme mesh/force 1.095 Step Time 34404000 68808.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56569e+03 2.45618e+04 1.79419e+04 1.92244e+02 3.46464e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55047e+04 -2.24511e+03 -2.58405e+05 6.56387e+02 -1.43762e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52626e+04 -8.84997e+04 1.21968e+06 2.95797e+02 3.07810e+01 Constr. rmsd 2.88844e-06 DD step 34404999 vol min/aver 0.291 load imb.: force 10.3% pme mesh/force 1.143 Step Time 34405000 68810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32199e+03 2.43294e+04 1.78372e+04 1.71302e+02 3.36644e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54720e+04 -2.04594e+03 -2.59389e+05 6.50393e+02 -1.45286e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54175e+04 -8.98690e+04 1.21968e+06 2.96626e+02 -3.62936e+02 Constr. rmsd 3.12518e-06 DD step 34405999 vol min/aver 0.319 load imb.: force 10.9% pme mesh/force 1.134 Step Time 34406000 68812.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49525e+03 2.40949e+04 1.79215e+04 1.82575e+02 3.34446e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.52427e+04 -2.23094e+03 -2.58924e+05 6.01882e+02 -1.45272e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46053e+04 -9.06662e+04 1.21981e+06 2.92279e+02 1.43725e+02 Constr. rmsd 2.97572e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34406999 vol min/aver 0.307! load imb.: force 10.3% pme mesh/force 1.102 Step Time 34407000 68814.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50128e+03 2.41304e+04 1.78880e+04 1.93782e+02 3.44807e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54931e+04 -2.29147e+03 -2.59175e+05 6.94105e+02 -1.45118e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56007e+04 -8.95170e+04 1.21972e+06 2.97607e+02 -1.46287e+02 Constr. rmsd 3.03525e-06 DD step 34407999 vol min/aver 0.311 load imb.: force 11.4% pme mesh/force 1.167 Step Time 34408000 68816.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34910e+03 2.41711e+04 1.80012e+04 1.83582e+02 3.61983e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55918e+04 -2.17160e+03 -2.58694e+05 6.50441e+02 -1.44298e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50534e+04 -8.92448e+04 1.21972e+06 2.94678e+02 2.39798e+02 Constr. rmsd 2.88829e-06 DD step 34408999 vol min/aver 0.352 load imb.: force 15.7% pme mesh/force 1.129 Step Time 34409000 68818.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39893e+03 2.44032e+04 1.80817e+04 1.85283e+02 3.47819e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57521e+04 -1.79228e+03 -2.59107e+05 6.04299e+02 -1.43995e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55525e+04 -8.84430e+04 1.21979e+06 2.97349e+02 1.15678e+02 Constr. rmsd 2.99940e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34409999 vol min/aver 0.335! load imb.: force 11.8% pme mesh/force 1.054 Step Time 34410000 68820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48939e+03 2.43847e+04 1.80664e+04 1.61871e+02 3.38628e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53642e+04 -2.00055e+03 -2.58808e+05 6.33619e+02 -1.44322e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48825e+04 -8.94397e+04 1.21979e+06 2.93763e+02 -1.33274e+02 Constr. rmsd 2.91209e-06 DD step 34410999 vol min/aver 0.301 load imb.: force 12.5% pme mesh/force 1.107 Step Time 34411000 68822.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56410e+03 2.41291e+04 1.81144e+04 1.66388e+02 3.45895e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59320e+04 -1.95738e+03 -2.59154e+05 6.50945e+02 -1.44096e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45914e+04 -8.95042e+04 1.22003e+06 2.92204e+02 -9.01311e+01 Constr. rmsd 2.88335e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34411999 vol min/aver 0.331! load imb.: force 12.8% pme mesh/force 1.084 Step Time 34412000 68824.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43125e+03 2.41200e+04 1.79595e+04 1.75195e+02 3.43970e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57478e+04 -1.59169e+03 -2.59737e+05 5.80525e+02 -1.44874e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57227e+04 -8.91517e+04 1.21997e+06 2.98260e+02 3.34205e+02 Constr. rmsd 2.96692e-06 DD step 34412999 vol min/aver 0.323 load imb.: force 8.9% pme mesh/force 1.066 Step Time 34413000 68826.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35169e+03 2.43331e+04 1.81920e+04 1.96429e+02 3.51328e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55165e+04 -2.00012e+03 -2.58750e+05 5.92680e+02 -1.44054e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54350e+04 -8.86191e+04 1.21993e+06 2.96720e+02 3.45805e+02 Constr. rmsd 3.11307e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34413999 vol min/aver 0.339! load imb.: force 10.7% pme mesh/force 1.023 Step Time 34414000 68828.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61048e+03 2.42640e+04 1.81592e+04 1.99535e+02 3.51049e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56384e+04 -2.02289e+03 -2.58328e+05 6.38807e+02 -1.43330e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51678e+04 -8.81619e+04 1.22008e+06 2.95290e+02 -1.74822e+02 Constr. rmsd 3.02997e-06 DD step 34414999 vol min/aver 0.356 load imb.: force 8.1% pme mesh/force 1.099 Step Time 34415000 68830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43312e+03 2.45647e+04 1.80661e+04 2.05925e+02 3.44447e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56056e+04 -2.55709e+03 -2.57656e+05 6.58734e+02 -1.43234e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52179e+04 -8.80164e+04 1.21991e+06 2.95558e+02 -4.51765e+02 Constr. rmsd 3.00152e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34415999 vol min/aver 0.357! load imb.: force 11.3% pme mesh/force 1.072 Step Time 34416000 68832.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49718e+03 2.44371e+04 1.79761e+04 1.90963e+02 3.43147e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56050e+04 -2.02828e+03 -2.58867e+05 6.38733e+02 -1.44118e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55938e+04 -8.85245e+04 1.21998e+06 2.97570e+02 -3.37457e+02 Constr. rmsd 3.08709e-06 DD step 34416999 vol min/aver 0.365 load imb.: force 10.6% pme mesh/force 1.086 Step Time 34417000 68834.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71438e+03 2.45530e+04 1.80511e+04 2.25206e+02 3.42414e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57725e+04 -1.90368e+03 -2.59076e+05 6.32443e+02 -1.43607e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52274e+04 -8.83795e+04 1.21993e+06 2.95609e+02 -1.67419e+02 Constr. rmsd 3.03810e-06 DD step 34417999 vol min/aver 0.371 load imb.: force 8.9% pme mesh/force 1.047 Step Time 34418000 68836.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50633e+03 2.46264e+04 1.80606e+04 1.99476e+02 3.53721e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57985e+04 -2.64954e+03 -2.57810e+05 6.44360e+02 -1.43086e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52129e+04 -8.78735e+04 1.22003e+06 2.95531e+02 3.84221e+02 Constr. rmsd 2.94885e-06 DD step 34418999 vol min/aver 0.353 load imb.: force 11.5% pme mesh/force 1.079 Step Time 34419000 68838.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56597e+03 2.42330e+04 1.79758e+04 2.05505e+02 3.48458e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56880e+04 -1.99818e+03 -2.59122e+05 5.99868e+02 -1.44368e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55116e+04 -8.88560e+04 1.22010e+06 2.97130e+02 -2.33109e+02 Constr. rmsd 3.03309e-06 DD step 34419999 vol min/aver 0.358 load imb.: force 10.6% pme mesh/force 1.096 Step Time 34420000 68840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46731e+03 2.41983e+04 1.80307e+04 2.29016e+02 3.50243e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57573e+04 -1.57212e+03 -2.58789e+05 5.92396e+02 -1.43584e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56478e+04 -8.79360e+04 1.22008e+06 2.97859e+02 2.39836e+02 Constr. rmsd 3.12996e-06 DD step 34420999 vol min/aver 0.351 load imb.: force 12.3% pme mesh/force 1.055 Step Time 34421000 68842.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35845e+03 2.41114e+04 1.80979e+04 1.63928e+02 3.54546e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56931e+04 -2.69860e+03 -2.58385e+05 6.91393e+02 -1.44422e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48736e+04 -8.95487e+04 1.22009e+06 2.93715e+02 -3.80354e+02 Constr. rmsd 2.99521e-06 DD step 34421999 vol min/aver 0.313 load imb.: force 9.7% pme mesh/force 1.084 Step Time 34422000 68844.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45190e+03 2.45234e+04 1.80921e+04 1.55066e+02 3.46998e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57226e+04 -2.80646e+03 -2.58027e+05 6.14758e+02 -1.43804e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49103e+04 -8.88933e+04 1.22022e+06 2.93911e+02 -5.48002e+02 Constr. rmsd 3.05650e-06 DD step 34422999 vol min/aver 0.316 load imb.: force 8.2% pme mesh/force 1.077 Step Time 34423000 68846.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65002e+03 2.47996e+04 1.78848e+04 1.65772e+02 3.29382e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57003e+04 -2.27917e+03 -2.58956e+05 6.84661e+02 -1.44056e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50903e+04 -8.89656e+04 1.22034e+06 2.94875e+02 -5.49770e+02 Constr. rmsd 2.91182e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34423999 vol min/aver 0.318! load imb.: force 10.9% pme mesh/force 1.074 Step Time 34424000 68848.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57546e+03 2.36085e+04 1.81245e+04 2.00260e+02 3.39282e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57157e+04 -2.40235e+03 -2.59078e+05 6.16297e+02 -1.45247e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54492e+04 -8.97975e+04 1.22031e+06 2.96796e+02 -5.14684e+01 Constr. rmsd 3.09498e-06 DD step 34424999 vol min/aver 0.305 load imb.: force 10.2% pme mesh/force 1.079 Step Time 34425000 68850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50401e+03 2.46388e+04 1.80053e+04 1.96198e+02 3.47086e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57246e+04 -1.69039e+03 -2.58732e+05 6.22965e+02 -1.43260e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51965e+04 -8.80633e+04 1.22036e+06 2.95443e+02 -7.68296e+01 Constr. rmsd 2.97054e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34425999 vol min/aver 0.315! load imb.: force 10.1% pme mesh/force 1.039 Step Time 34426000 68852.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29880e+03 2.44134e+04 1.79593e+04 1.77798e+02 3.43498e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57928e+04 -2.15170e+03 -2.58659e+05 6.38702e+02 -1.44095e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54988e+04 -8.85965e+04 1.22034e+06 2.97061e+02 -2.28558e+02 Constr. rmsd 3.11987e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34426999 vol min/aver 0.341! load imb.: force 9.6% pme mesh/force 1.101 Step Time 34427000 68854.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46244e+03 2.47828e+04 1.80689e+04 1.97272e+02 3.41198e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55152e+04 -1.68866e+03 -2.58784e+05 6.49722e+02 -1.43384e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48675e+04 -8.85168e+04 1.22041e+06 2.93683e+02 -3.01768e+01 Constr. rmsd 3.09342e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34427999 vol min/aver 0.338! load imb.: force 11.3% pme mesh/force 1.052 Step Time 34428000 68856.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42572e+03 2.47100e+04 1.81166e+04 1.90167e+02 3.46840e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58884e+04 -2.11342e+03 -2.58601e+05 6.80771e+02 -1.43235e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57636e+04 -8.74712e+04 1.22051e+06 2.98479e+02 -8.96965e+01 Constr. rmsd 3.07741e-06 DD step 34428999 vol min/aver 0.329 load imb.: force 12.6% pme mesh/force 1.087 Step Time 34429000 68858.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40366e+03 2.42907e+04 1.80758e+04 1.92873e+02 3.47262e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56633e+04 -2.27793e+03 -2.59441e+05 6.66762e+02 -1.44953e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55797e+04 -8.93731e+04 1.22067e+06 2.97494e+02 4.86546e+02 Constr. rmsd 3.07627e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34429999 vol min/aver 0.336! load imb.: force 9.5% pme mesh/force 1.056 Step Time 34430000 68860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57199e+03 2.46613e+04 1.80249e+04 1.93670e+02 3.30125e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56118e+04 -2.25919e+03 -2.59042e+05 6.15071e+02 -1.44321e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55121e+04 -8.88087e+04 1.22070e+06 2.97132e+02 -1.61351e+02 Constr. rmsd 3.04107e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34430999 vol min/aver 0.307! load imb.: force 9.0% pme mesh/force 1.083 Step Time 34431000 68862.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44294e+03 2.44043e+04 1.80405e+04 1.64616e+02 3.58383e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58472e+04 -1.88052e+03 -2.59409e+05 5.94816e+02 -1.44211e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44389e+04 -8.97722e+04 1.22072e+06 2.91388e+02 3.22880e+02 Constr. rmsd 2.97044e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34431999 vol min/aver 0.313! load imb.: force 14.7% pme mesh/force 1.097 Step Time 34432000 68864.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30038e+03 2.40816e+04 1.80376e+04 1.81601e+02 3.52299e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55510e+04 -2.00760e+03 -2.59484e+05 6.19568e+02 -1.45197e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52631e+04 -8.99335e+04 1.22077e+06 2.95800e+02 6.24524e+02 Constr. rmsd 3.03854e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34432999 vol min/aver 0.318! load imb.: force 12.6% pme mesh/force 1.041 Step Time 34433000 68866.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33836e+03 2.43445e+04 1.80972e+04 1.80484e+02 3.49523e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55814e+04 -2.24104e+03 -2.58911e+05 6.38366e+02 -1.44477e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56446e+04 -8.88323e+04 1.22079e+06 2.97842e+02 7.25619e+02 Constr. rmsd 3.06172e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34433999 vol min/aver 0.335! load imb.: force 10.8% pme mesh/force 1.075 Step Time 34434000 68868.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54962e+03 2.44919e+04 1.80664e+04 1.69612e+02 3.45409e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55291e+04 -2.07525e+03 -2.58581e+05 6.53202e+02 -1.43742e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50076e+04 -8.87349e+04 1.22072e+06 2.94432e+02 -1.82167e+02 Constr. rmsd 2.98239e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34434999 vol min/aver 0.324! load imb.: force 10.3% pme mesh/force 1.098 Step Time 34435000 68870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55812e+03 2.42712e+04 1.80696e+04 1.75669e+02 3.40756e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55162e+04 -2.04019e+03 -2.59232e+05 6.20935e+02 -1.44652e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49969e+04 -8.96556e+04 1.22089e+06 2.94375e+02 -2.25520e+02 Constr. rmsd 2.91778e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34435999 vol min/aver 0.341! load imb.: force 9.5% pme mesh/force 1.079 Step Time 34436000 68872.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.78931e+03 2.44998e+04 1.79098e+04 1.89725e+02 3.49828e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58769e+04 -1.76697e+03 -2.59239e+05 5.90473e+02 -1.43651e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50125e+04 -8.86388e+04 1.22101e+06 2.94459e+02 9.14820e+02 Constr. rmsd 2.99710e-06 DD step 34436999 vol min/aver 0.328 load imb.: force 7.9% pme mesh/force 1.117 Step Time 34437000 68874.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32336e+03 2.44146e+04 1.79539e+04 1.87565e+02 3.39244e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57851e+04 -2.60446e+03 -2.57924e+05 6.34890e+02 -1.43836e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49656e+04 -8.88706e+04 1.22100e+06 2.94207e+02 4.85157e+02 Constr. rmsd 3.03213e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34437999 vol min/aver 0.346! load imb.: force 13.0% pme mesh/force 1.103 Step Time 34438000 68876.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47280e+03 2.40959e+04 1.81906e+04 1.56029e+02 3.44456e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55675e+04 -1.46586e+03 -2.59807e+05 6.34038e+02 -1.44711e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52065e+04 -8.95046e+04 1.22098e+06 2.95497e+02 1.06049e+02 Constr. rmsd 3.09775e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34438999 vol min/aver 0.347! load imb.: force 10.4% pme mesh/force 1.080 Step Time 34439000 68878.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43631e+03 2.44740e+04 1.81765e+04 2.10257e+02 3.39387e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54937e+04 -2.78897e+03 -2.58285e+05 6.45225e+02 -1.44244e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52478e+04 -8.89964e+04 1.22110e+06 2.95718e+02 3.54776e+02 Constr. rmsd 2.92644e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34439999 vol min/aver 0.340! load imb.: force 12.7% pme mesh/force 1.102 Step Time 34440000 68880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49795e+03 2.44669e+04 1.81186e+04 2.03547e+02 3.44813e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55260e+04 -2.29081e+03 -2.58413e+05 6.38160e+02 -1.43804e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52505e+04 -8.85540e+04 1.22109e+06 2.95732e+02 -8.57605e+01 Constr. rmsd 2.93084e-06 DD step 34440999 vol min/aver 0.342 load imb.: force 9.2% pme mesh/force 1.091 Step Time 34441000 68882.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42861e+03 2.41963e+04 1.79885e+04 1.70519e+02 3.51262e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53619e+04 -1.75479e+03 -2.58791e+05 5.98979e+02 -1.44288e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52436e+04 -8.90445e+04 1.22089e+06 2.95696e+02 -1.90194e+02 Constr. rmsd 3.06687e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34441999 vol min/aver 0.337! load imb.: force 10.9% pme mesh/force 1.095 Step Time 34442000 68884.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64544e+03 2.43826e+04 1.81637e+04 1.77921e+02 3.39465e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57476e+04 -1.96969e+03 -2.58529e+05 6.51894e+02 -1.43335e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53127e+04 -8.80219e+04 1.22094e+06 2.96066e+02 7.85256e+01 Constr. rmsd 3.05334e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34442999 vol min/aver 0.343! load imb.: force 8.8% pme mesh/force 1.086 Step Time 34443000 68886.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56612e+03 2.43277e+04 1.82987e+04 1.86125e+02 3.45208e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54960e+04 -2.42135e+03 -2.58682e+05 6.39441e+02 -1.44137e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54642e+04 -8.86729e+04 1.22095e+06 2.96876e+02 -2.98721e+02 Constr. rmsd 3.01108e-06 DD step 34443999 vol min/aver 0.351 load imb.: force 11.2% pme mesh/force 1.075 Step Time 34444000 68888.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49241e+03 2.40703e+04 1.78722e+04 1.89220e+02 3.40800e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56946e+04 -1.95365e+03 -2.57973e+05 6.59167e+02 -1.43541e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48473e+04 -8.86936e+04 1.22091e+06 2.93574e+02 2.23358e+02 Constr. rmsd 3.05145e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34444999 vol min/aver 0.332! load imb.: force 10.4% pme mesh/force 1.065 Step Time 34445000 68890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41712e+03 2.44684e+04 1.80887e+04 1.97507e+02 3.38535e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55892e+04 -2.58157e+03 -2.58112e+05 5.84302e+02 -1.43963e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54052e+04 -8.85576e+04 1.22089e+06 2.96561e+02 -2.95351e+02 Constr. rmsd 3.13469e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34445999 vol min/aver 0.335! load imb.: force 11.0% pme mesh/force 1.125 Step Time 34446000 68892.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49127e+03 2.49589e+04 1.81397e+04 1.71886e+02 3.32097e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53613e+04 -2.38503e+03 -2.58002e+05 6.25444e+02 -1.43318e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57636e+04 -8.75543e+04 1.22107e+06 2.98479e+02 -7.63632e+02 Constr. rmsd 2.92579e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34446999 vol min/aver 0.342! load imb.: force 11.8% pme mesh/force 1.097 Step Time 34447000 68894.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59535e+03 2.46377e+04 1.81505e+04 1.68703e+02 3.46174e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55828e+04 -2.15684e+03 -2.58209e+05 6.51371e+02 -1.43118e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.69197e+04 -8.61978e+04 1.22095e+06 3.04667e+02 -9.01224e+01 Constr. rmsd 2.87831e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34447999 vol min/aver 0.338! load imb.: force 10.4% pme mesh/force 1.126 Step Time 34448000 68896.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40350e+03 2.41658e+04 1.79328e+04 1.63705e+02 3.43068e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56240e+04 -2.29825e+03 -2.58487e+05 6.45590e+02 -1.44419e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50359e+04 -8.93829e+04 1.22110e+06 2.94584e+02 1.99635e+02 Constr. rmsd 2.96528e-06 DD step 34448999 vol min/aver 0.316 load imb.: force 9.3% pme mesh/force 1.106 Step Time 34449000 68898.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42927e+03 2.42823e+04 1.82330e+04 1.62086e+02 3.45880e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55693e+04 -9.17888e+02 -2.60077e+05 6.43134e+02 -1.44217e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52330e+04 -8.89840e+04 1.22122e+06 2.95639e+02 6.29366e+02 Constr. rmsd 3.08909e-06 DD step 34449999 vol min/aver 0.328 load imb.: force 12.7% pme mesh/force 1.089 Step Time 34450000 68900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39208e+03 2.45641e+04 1.83207e+04 1.86916e+02 3.42508e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55980e+04 -2.22223e+03 -2.58446e+05 6.09447e+02 -1.43572e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42487e+04 -8.93236e+04 1.22128e+06 2.90370e+02 1.29856e+02 Constr. rmsd 3.03799e-06 DD step 34450999 vol min/aver 0.329 load imb.: force 9.2% pme mesh/force 1.094 Step Time 34451000 68902.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36942e+03 2.43410e+04 1.80319e+04 1.64359e+02 3.40728e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57892e+04 -2.16273e+03 -2.59035e+05 6.19420e+02 -1.44475e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49570e+04 -8.95184e+04 1.22136e+06 2.94162e+02 1.07017e+02 Constr. rmsd 2.85571e-06 DD step 34451999 vol min/aver 0.339 load imb.: force 12.3% pme mesh/force 1.107 Step Time 34452000 68904.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37871e+03 2.44385e+04 1.80285e+04 1.89723e+02 3.32556e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55176e+04 -2.10382e+03 -2.58513e+05 5.98252e+02 -1.44140e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56393e+04 -8.85009e+04 1.22140e+06 2.97813e+02 2.81398e+01 Constr. rmsd 3.02796e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34452999 vol min/aver 0.337! load imb.: force 8.3% pme mesh/force 1.183 Step Time 34453000 68906.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29139e+03 2.45253e+04 1.81039e+04 2.09362e+02 3.39327e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54478e+04 -2.62405e+03 -2.58132e+05 6.19188e+02 -1.44165e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56187e+04 -8.85467e+04 1.22150e+06 2.97703e+02 9.10947e+01 Constr. rmsd 3.01075e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34453999 vol min/aver 0.367! load imb.: force 10.1% pme mesh/force 1.088 Step Time 34454000 68908.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44337e+03 2.44873e+04 1.80779e+04 1.65002e+02 3.39770e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56300e+04 -2.00208e+03 -2.58702e+05 6.30193e+02 -1.43872e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50394e+04 -8.88331e+04 1.22152e+06 2.94603e+02 -2.25378e+01 Constr. rmsd 3.05498e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34454999 vol min/aver 0.362! load imb.: force 10.4% pme mesh/force 1.092 Step Time 34455000 68910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52956e+03 2.41661e+04 1.81901e+04 1.49025e+02 3.42696e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56318e+04 -2.12447e+03 -2.59274e+05 6.65144e+02 -1.44640e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48336e+04 -8.98065e+04 1.22162e+06 2.93501e+02 2.85602e+02 Constr. rmsd 2.97604e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34455999 vol min/aver 0.357! load imb.: force 10.9% pme mesh/force 1.107 Step Time 34456000 68912.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60028e+03 2.41373e+04 1.80347e+04 1.68467e+02 3.38798e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54402e+04 -1.99359e+03 -2.59626e+05 5.96764e+02 -1.45254e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46136e+04 -9.06400e+04 1.22179e+06 2.92323e+02 2.93499e+02 Constr. rmsd 2.98299e-06 DD step 34456999 vol min/aver 0.355 load imb.: force 9.4% pme mesh/force 1.096 Step Time 34457000 68914.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42733e+03 2.37050e+04 1.79720e+04 2.01636e+02 3.46963e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57864e+04 -1.59840e+03 -2.59852e+05 6.11304e+02 -1.45277e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44901e+04 -9.07872e+04 1.22179e+06 2.91662e+02 6.78469e+02 Constr. rmsd 2.96928e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34457999 vol min/aver 0.365! load imb.: force 12.1% pme mesh/force 1.053 Step Time 34458000 68916.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44097e+03 2.39025e+04 1.82377e+04 2.03670e+02 3.45605e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56617e+04 -1.84909e+03 -2.59820e+05 6.16022e+02 -1.45150e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51618e+04 -8.99886e+04 1.22182e+06 2.95258e+02 6.50321e+02 Constr. rmsd 3.08613e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34458999 vol min/aver 0.363! load imb.: force 9.2% pme mesh/force 1.086 Step Time 34459000 68918.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51140e+03 2.42670e+04 1.79894e+04 1.57884e+02 3.38756e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57297e+04 -2.17113e+03 -2.58929e+05 6.41454e+02 -1.44416e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50623e+04 -8.93538e+04 1.22183e+06 2.94725e+02 3.90976e+02 Constr. rmsd 3.00693e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34459999 vol min/aver 0.342! load imb.: force 12.8% pme mesh/force 1.090 Step Time 34460000 68920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45354e+03 2.39994e+04 1.81896e+04 1.48187e+02 3.47006e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59972e+04 -1.62244e+03 -2.60027e+05 6.42362e+02 -1.44749e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46875e+04 -9.00619e+04 1.22194e+06 2.92719e+02 -2.86873e+01 Constr. rmsd 3.01441e-06 DD step 34460999 vol min/aver 0.350 load imb.: force 10.7% pme mesh/force 1.111 Step Time 34461000 68922.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55674e+03 2.42251e+04 1.79070e+04 1.98387e+02 3.36521e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58201e+04 -2.10975e+03 -2.59529e+05 6.36381e+02 -1.44930e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54583e+04 -8.94720e+04 1.22202e+06 2.96845e+02 4.33500e+02 Constr. rmsd 3.02729e-06 DD step 34461999 vol min/aver 0.354 load imb.: force 10.9% pme mesh/force 1.096 Step Time 34462000 68924.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52344e+03 2.46313e+04 1.80072e+04 1.88603e+02 3.38805e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54476e+04 -2.44583e+03 -2.58529e+05 6.26472e+02 -1.44163e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56039e+04 -8.85587e+04 1.22191e+06 2.97624e+02 -1.35990e+02 Constr. rmsd 2.93419e-06 DD step 34462999 vol min/aver 0.336 load imb.: force 16.0% pme mesh/force 1.094 Step Time 34463000 68926.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42913e+03 2.45044e+04 1.80919e+04 2.27153e+02 3.46477e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57016e+04 -2.35406e+03 -2.58910e+05 6.26507e+02 -1.44218e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58775e+04 -8.83410e+04 1.22186e+06 2.99089e+02 3.23763e+01 Constr. rmsd 2.95936e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34463999 vol min/aver 0.341! load imb.: force 9.8% pme mesh/force 1.075 Step Time 34464000 68928.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43535e+03 2.42794e+04 1.79164e+04 1.78149e+02 3.39781e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57334e+04 -2.07837e+03 -2.59268e+05 5.95752e+02 -1.44810e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46584e+04 -9.01519e+04 1.22176e+06 2.92563e+02 -3.00872e+02 Constr. rmsd 2.93769e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34464999 vol min/aver 0.344! load imb.: force 6.4% pme mesh/force 1.071 Step Time 34465000 68930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55522e+03 2.45899e+04 1.81500e+04 1.71008e+02 3.36686e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53956e+04 -2.03646e+03 -2.58338e+05 6.34454e+02 -1.43511e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48954e+04 -8.86157e+04 1.22188e+06 2.93832e+02 -1.63836e+02 Constr. rmsd 3.03174e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34465999 vol min/aver 0.340! load imb.: force 14.4% pme mesh/force 1.085 Step Time 34466000 68932.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49412e+03 2.44913e+04 1.82162e+04 2.06580e+02 3.43673e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53674e+04 -1.99552e+03 -2.58809e+05 5.92269e+02 -1.44000e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55124e+04 -8.84876e+04 1.22194e+06 2.97134e+02 1.31113e+02 Constr. rmsd 3.01057e-06 DD step 34466999 vol min/aver 0.310 load imb.: force 8.3% pme mesh/force 1.069 Step Time 34467000 68934.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47437e+03 2.49030e+04 1.78828e+04 1.90871e+02 3.26368e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55958e+04 -2.43671e+03 -2.57878e+05 6.15618e+02 -1.43389e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53900e+04 -8.79989e+04 1.22203e+06 2.96479e+02 -1.69882e+02 Constr. rmsd 3.12688e-06 DD step 34467999 vol min/aver 0.336 load imb.: force 14.1% pme mesh/force 1.118 Step Time 34468000 68936.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67164e+03 2.44784e+04 1.79863e+04 1.74004e+02 3.35429e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54684e+04 -2.24253e+03 -2.58530e+05 6.32676e+02 -1.44007e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50189e+04 -8.89880e+04 1.22210e+06 2.94493e+02 -3.80151e+02 Constr. rmsd 2.96880e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34468999 vol min/aver 0.306! load imb.: force 24.2% pme mesh/force 1.009 Step Time 34469000 68938.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48083e+03 2.39475e+04 1.80013e+04 1.89672e+02 3.38068e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56219e+04 -1.82304e+03 -2.59382e+05 6.57087e+02 -1.44926e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53262e+04 -8.95999e+04 1.22205e+06 2.96138e+02 9.19160e+01 Constr. rmsd 3.01120e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34469999 vol min/aver 0.347! load imb.: force 10.9% pme mesh/force 1.039 Step Time 34470000 68940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45910e+03 2.43432e+04 1.80672e+04 1.93205e+02 3.31769e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56356e+04 -1.78142e+03 -2.59543e+05 6.08832e+02 -1.44700e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48885e+04 -8.98116e+04 1.22204e+06 2.93795e+02 -3.41141e+02 Constr. rmsd 2.94914e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34470999 vol min/aver 0.346! load imb.: force 8.7% pme mesh/force 1.122 Step Time 34471000 68942.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40632e+03 2.40831e+04 1.79577e+04 2.33824e+02 3.47355e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57334e+04 -2.11458e+03 -2.58890e+05 6.29615e+02 -1.44487e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50004e+04 -8.94868e+04 1.22213e+06 2.94394e+02 -8.81704e+01 Constr. rmsd 2.93975e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34471999 vol min/aver 0.339! load imb.: force 11.1% pme mesh/force 1.043 Step Time 34472000 68944.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58514e+03 2.39330e+04 1.80438e+04 1.80635e+02 3.42644e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60743e+04 -2.45153e+03 -2.59352e+05 6.03154e+02 -1.44957e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43517e+04 -9.06048e+04 1.22236e+06 2.90922e+02 -6.14449e+00 Constr. rmsd 2.90998e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34472999 vol min/aver 0.343! load imb.: force 8.1% pme mesh/force 1.310 Step Time 34473000 68946.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50155e+03 2.42650e+04 1.79799e+04 1.89150e+02 3.46324e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59709e+04 -1.60654e+03 -2.59088e+05 6.30936e+02 -1.43694e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53113e+04 -8.83827e+04 1.22228e+06 2.96058e+02 2.18254e+02 Constr. rmsd 2.92557e-06 DD step 34473999 vol min/aver 0.363 load imb.: force 23.1% pme mesh/force 1.013 Step Time 34474000 68948.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55828e+03 2.44157e+04 1.79512e+04 1.92892e+02 3.35291e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58049e+04 -2.86801e+03 -2.58003e+05 6.26521e+02 -1.43969e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60231e+04 -8.79455e+04 1.22238e+06 2.99868e+02 -2.48818e+02 Constr. rmsd 2.97854e-06 DD step 34474999 vol min/aver 0.336 load imb.: force 14.8% pme mesh/force 1.077 Step Time 34475000 68950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69343e+03 2.40993e+04 1.80765e+04 1.64056e+02 3.38722e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59328e+04 -2.21497e+03 -2.59030e+05 6.40878e+02 -1.44251e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50545e+04 -8.91963e+04 1.22228e+06 2.94683e+02 -4.03706e+02 Constr. rmsd 2.89085e-06 DD step 34475999 vol min/aver 0.336 load imb.: force 10.9% pme mesh/force 1.102 Step Time 34476000 68952.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62090e+03 2.44999e+04 1.81444e+04 1.93766e+02 3.46567e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57846e+04 -1.72361e+03 -2.58980e+05 6.64547e+02 -1.43330e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54092e+04 -8.79204e+04 1.22237e+06 2.96582e+02 4.45472e+02 Constr. rmsd 3.04068e-06 DD step 34476999 vol min/aver 0.322 load imb.: force 11.7% pme mesh/force 1.087 Step Time 34477000 68954.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57284e+03 2.45676e+04 1.80179e+04 1.67251e+02 3.30036e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59800e+04 -1.90137e+03 -2.58792e+05 6.28376e+02 -1.43459e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52797e+04 -8.81790e+04 1.22254e+06 2.95889e+02 -1.97082e+02 Constr. rmsd 2.94934e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34477999 vol min/aver 0.328! load imb.: force 15.9% pme mesh/force 1.052 Step Time 34478000 68956.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42336e+03 2.43422e+04 1.79069e+04 1.97582e+02 3.49050e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59459e+04 -2.61326e+03 -2.58495e+05 6.25823e+02 -1.44176e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52946e+04 -8.88816e+04 1.22247e+06 2.95969e+02 -2.47205e+02 Constr. rmsd 2.99651e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34478999 vol min/aver 0.350! load imb.: force 7.9% pme mesh/force 1.136 Step Time 34479000 68958.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68683e+03 2.46083e+04 1.81538e+04 2.09084e+02 3.41356e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60262e+04 -2.23251e+03 -2.58557e+05 6.20933e+02 -1.43071e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52407e+04 -8.78303e+04 1.22246e+06 2.95680e+02 -1.74917e+02 Constr. rmsd 2.96673e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34479999 vol min/aver 0.333! load imb.: force 10.2% pme mesh/force 1.132 Step Time 34480000 68960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55429e+03 2.40788e+04 1.78605e+04 2.18501e+02 3.42211e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61451e+04 -1.71477e+03 -2.59422e+05 5.98182e+02 -1.44259e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52350e+04 -8.90242e+04 1.22235e+06 2.95649e+02 3.32637e+01 Constr. rmsd 3.15074e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34480999 vol min/aver 0.339! load imb.: force 25.4% pme mesh/force 1.020 Step Time 34481000 68962.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38864e+03 2.42614e+04 1.80082e+04 1.88003e+02 3.33211e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58775e+04 -1.86122e+03 -2.59654e+05 6.19412e+02 -1.44840e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44447e+04 -9.03950e+04 1.22254e+06 2.91419e+02 -8.25251e+01 Constr. rmsd 3.10869e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34481999 vol min/aver 0.353! load imb.: force 24.4% pme mesh/force 1.042 Step Time 34482000 68964.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51295e+03 2.40104e+04 1.79787e+04 1.88348e+02 3.46273e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58119e+04 -1.68175e+03 -2.59622e+05 6.17405e+02 -1.44721e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48667e+04 -8.98543e+04 1.22271e+06 2.93678e+02 4.30265e+02 Constr. rmsd 2.93777e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34482999 vol min/aver 0.383! load imb.: force 17.1% pme mesh/force 1.067 Step Time 34483000 68966.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32891e+03 2.40203e+04 1.80491e+04 1.88915e+02 3.39756e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58137e+04 -2.35269e+03 -2.59230e+05 6.41635e+02 -1.45143e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49695e+04 -9.01730e+04 1.22282e+06 2.94229e+02 2.27240e+02 Constr. rmsd 2.98089e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34483999 vol min/aver 0.359! load imb.: force 10.3% pme mesh/force 1.078 Step Time 34484000 68968.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58726e+03 2.41010e+04 1.81856e+04 1.77174e+02 3.44904e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56899e+04 -2.02892e+03 -2.59835e+05 6.15721e+02 -1.45058e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45470e+04 -9.05108e+04 1.22291e+06 2.91967e+02 1.02391e+02 Constr. rmsd 2.90392e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34484999 vol min/aver 0.338! load imb.: force 10.7% pme mesh/force 1.061 Step Time 34485000 68970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24818e+03 2.41281e+04 1.80348e+04 1.81355e+02 3.51507e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56555e+04 -1.97034e+03 -2.59667e+05 6.38744e+02 -1.45235e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48866e+04 -9.03488e+04 1.22279e+06 2.93785e+02 4.55752e+02 Constr. rmsd 2.87888e-06 DD step 34485999 vol min/aver 0.362 load imb.: force 13.1% pme mesh/force 1.116 Step Time 34486000 68972.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45327e+03 2.43804e+04 1.79098e+04 1.96185e+02 3.52132e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59778e+04 -2.00836e+03 -2.59440e+05 6.42139e+02 -1.44368e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48754e+04 -8.94922e+04 1.22280e+06 2.93725e+02 7.20508e+02 Constr. rmsd 2.96878e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34486999 vol min/aver 0.360! load imb.: force 10.9% pme mesh/force 1.083 Step Time 34487000 68974.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50060e+03 2.43926e+04 1.81391e+04 1.94069e+02 3.49037e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57480e+04 -2.08944e+03 -2.58654e+05 6.57027e+02 -1.43622e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53570e+04 -8.82648e+04 1.22268e+06 2.96303e+02 3.44543e+02 Constr. rmsd 3.11154e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34487999 vol min/aver 0.339! load imb.: force 12.0% pme mesh/force 1.077 Step Time 34488000 68976.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27049e+03 2.42334e+04 1.78833e+04 1.69793e+02 3.38827e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58429e+04 -2.65637e+03 -2.57762e+05 6.26220e+02 -1.44004e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48900e+04 -8.91138e+04 1.22273e+06 2.93803e+02 1.62877e+01 Constr. rmsd 3.14239e-06 DD step 34488999 vol min/aver 0.341 load imb.: force 8.5% pme mesh/force 1.089 Step Time 34489000 68978.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59027e+03 2.40959e+04 1.80258e+04 2.13618e+02 3.33224e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57259e+04 -2.31720e+03 -2.58984e+05 6.22950e+02 -1.44695e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54202e+04 -8.92746e+04 1.22284e+06 2.96641e+02 -2.05980e+02 Constr. rmsd 3.09495e-06 DD step 34489999 vol min/aver 0.344 load imb.: force 8.9% pme mesh/force 1.138 Step Time 34490000 68980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33703e+03 2.45227e+04 1.80315e+04 2.10847e+02 3.47263e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56984e+04 -1.77701e+03 -2.59014e+05 6.22797e+02 -1.43895e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51295e+04 -8.87654e+04 1.22293e+06 2.95085e+02 2.80918e+02 Constr. rmsd 2.99818e-06 DD step 34490999 vol min/aver 0.349 load imb.: force 7.3% pme mesh/force 1.071 Step Time 34491000 68982.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48831e+03 2.39641e+04 1.80285e+04 1.84549e+02 3.47013e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60627e+04 -1.54796e+03 -2.60145e+05 6.00320e+02 -1.44894e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44968e+04 -9.03973e+04 1.22297e+06 2.91698e+02 3.03761e+02 Constr. rmsd 2.88921e-06 DD step 34491999 vol min/aver 0.344 load imb.: force 9.5% pme mesh/force 1.097 Step Time 34492000 68984.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55446e+03 2.44235e+04 1.80551e+04 2.06739e+02 3.43374e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58405e+04 -1.76082e+03 -2.59782e+05 6.48948e+02 -1.44380e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46414e+04 -8.97384e+04 1.22300e+06 2.92472e+02 3.75417e+00 Constr. rmsd 2.90659e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34492999 vol min/aver 0.364! load imb.: force 10.5% pme mesh/force 1.074 Step Time 34493000 68986.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37703e+03 2.45656e+04 1.80136e+04 2.09004e+02 3.46565e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58720e+04 -2.51132e+03 -2.58337e+05 6.79070e+02 -1.43666e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50477e+04 -8.86184e+04 1.22298e+06 2.94647e+02 5.47670e+01 Constr. rmsd 3.00150e-06 DD step 34493999 vol min/aver 0.337 load imb.: force 9.7% pme mesh/force 1.077 Step Time 34494000 68988.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39460e+03 2.42955e+04 1.78395e+04 1.87423e+02 3.45769e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58395e+04 -1.84436e+03 -2.59667e+05 6.51357e+02 -1.44846e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50623e+04 -8.97834e+04 1.22304e+06 2.94725e+02 1.51953e+01 Constr. rmsd 2.89221e-06 DD step 34494999 vol min/aver 0.343 load imb.: force 8.7% pme mesh/force 1.104 Step Time 34495000 68990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50796e+03 2.44952e+04 1.80831e+04 1.61961e+02 3.39128e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61457e+04 -2.07287e+03 -2.59462e+05 6.27185e+02 -1.44122e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46997e+04 -8.94226e+04 1.22317e+06 2.92784e+02 1.74329e+02 Constr. rmsd 3.02666e-06 DD step 34495999 vol min/aver 0.356 load imb.: force 10.7% pme mesh/force 1.052 Step Time 34496000 68992.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51550e+03 2.43393e+04 1.77642e+04 2.09187e+02 3.45203e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57321e+04 -2.08198e+03 -2.59440e+05 6.27399e+02 -1.44882e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51286e+04 -8.97539e+04 1.22324e+06 2.95080e+02 1.98528e+01 Constr. rmsd 2.96366e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34496999 vol min/aver 0.350! load imb.: force 9.4% pme mesh/force 1.088 Step Time 34497000 68994.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51242e+03 2.40738e+04 1.80926e+04 1.96976e+02 3.39387e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56404e+04 -2.01873e+03 -2.59351e+05 6.47875e+02 -1.44812e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46863e+04 -9.01259e+04 1.22315e+06 2.92713e+02 -2.04830e+01 Constr. rmsd 3.05173e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34497999 vol min/aver 0.345! load imb.: force 10.4% pme mesh/force 1.100 Step Time 34498000 68996.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44732e+03 2.46931e+04 1.79310e+04 2.26185e+02 3.41854e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56578e+04 -2.65843e+03 -2.58786e+05 6.58041e+02 -1.44413e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48000e+04 -8.96127e+04 1.22321e+06 2.93321e+02 6.13798e+01 Constr. rmsd 2.94317e-06 DD step 34498999 vol min/aver 0.348 load imb.: force 10.3% pme mesh/force 1.076 Step Time 34499000 68998.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52353e+03 2.43546e+04 1.81512e+04 1.64560e+02 3.49223e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57263e+04 -2.43247e+03 -2.59057e+05 6.05723e+02 -1.44471e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52773e+04 -8.91940e+04 1.22336e+06 2.95876e+02 -5.83504e+01 Constr. rmsd 2.96140e-06 DD step 34499999 vol min/aver 0.351 load imb.: force 7.5% pme mesh/force 1.080 Step Time 34500000 69000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65698e+03 2.44457e+04 1.81331e+04 1.93559e+02 3.43965e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59716e+04 -1.53118e+03 -2.60371e+05 6.14350e+02 -1.44447e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46112e+04 -8.98362e+04 1.22348e+06 2.92311e+02 3.22126e+02 Constr. rmsd 2.94284e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34500999 vol min/aver 0.321! load imb.: force 11.9% pme mesh/force 1.098 Step Time 34501000 69002.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56526e+03 2.43048e+04 1.81269e+04 2.08770e+02 3.42673e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59176e+04 -1.32080e+03 -2.60024e+05 6.41260e+02 -1.44154e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50048e+04 -8.91492e+04 1.22339e+06 2.94417e+02 -6.30757e+01 Constr. rmsd 3.05456e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34501999 vol min/aver 0.337! load imb.: force 8.5% pme mesh/force 1.079 Step Time 34502000 69004.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62595e+03 2.41945e+04 1.79443e+04 2.00035e+02 3.42256e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59721e+04 -2.52075e+03 -2.58954e+05 5.98571e+02 -1.44517e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46783e+04 -8.98386e+04 1.22353e+06 2.92670e+02 -1.73170e+02 Constr. rmsd 3.08906e-06 DD step 34502999 vol min/aver 0.346 load imb.: force 8.5% pme mesh/force 1.095 Step Time 34503000 69006.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60476e+03 2.39586e+04 1.80042e+04 1.79755e+02 3.40765e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57721e+04 -2.55988e+03 -2.59035e+05 6.19175e+02 -1.45049e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52383e+04 -8.98105e+04 1.22351e+06 2.95667e+02 -4.90864e+02 Constr. rmsd 2.98647e-06 DD step 34503999 vol min/aver 0.334 load imb.: force 11.0% pme mesh/force 1.100 Step Time 34504000 69008.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46950e+03 2.41412e+04 1.79439e+04 1.59859e+02 3.46976e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57565e+04 -1.97990e+03 -2.60047e+05 6.04114e+02 -1.45482e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44977e+04 -9.09844e+04 1.22354e+06 2.91703e+02 1.04057e+02 Constr. rmsd 2.91228e-06 DD step 34504999 vol min/aver 0.354 load imb.: force 9.3% pme mesh/force 1.092 Step Time 34505000 69010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50399e+03 2.45670e+04 1.80584e+04 1.70140e+02 3.42457e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56254e+04 -1.87075e+03 -2.59577e+05 6.21294e+02 -1.44478e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51975e+04 -8.92800e+04 1.22361e+06 2.95449e+02 4.33295e+01 Constr. rmsd 2.92857e-06 DD step 34505999 vol min/aver 0.342 load imb.: force 10.3% pme mesh/force 1.127 Step Time 34506000 69012.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41142e+03 2.43586e+04 1.80952e+04 1.87614e+02 3.54155e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58946e+04 -2.21587e+03 -2.58558e+05 5.84582e+02 -1.43700e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51997e+04 -8.85005e+04 1.22357e+06 2.95461e+02 4.40335e+02 Constr. rmsd 3.05873e-06 DD step 34506999 vol min/aver 0.337 load imb.: force 10.7% pme mesh/force 1.126 Step Time 34507000 69014.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48541e+03 2.44099e+04 1.80064e+04 1.85454e+02 3.49547e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58512e+04 -1.81066e+03 -2.58770e+05 6.28088e+02 -1.43519e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60667e+04 -8.74525e+04 1.22349e+06 3.00101e+02 5.80256e+02 Constr. rmsd 3.11425e-06 DD step 34507999 vol min/aver 0.322 load imb.: force 8.9% pme mesh/force 1.116 Step Time 34508000 69016.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41253e+03 2.41197e+04 1.80634e+04 1.95156e+02 3.35626e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57329e+04 -1.33566e+03 -2.60186e+05 6.39612e+02 -1.45002e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51916e+04 -8.98106e+04 1.22337e+06 2.95417e+02 -1.11920e+02 Constr. rmsd 3.07905e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34508999 vol min/aver 0.321! load imb.: force 11.9% pme mesh/force 1.137 Step Time 34509000 69018.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39287e+03 2.43649e+04 1.79725e+04 2.03876e+02 3.32927e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53139e+04 -2.45575e+03 -2.58499e+05 6.42291e+02 -1.44736e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50428e+04 -8.96928e+04 1.22344e+06 2.94621e+02 -1.81864e+02 Constr. rmsd 2.91944e-06 DD step 34509999 vol min/aver 0.333 load imb.: force 13.1% pme mesh/force 1.115 Step Time 34510000 69020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40795e+03 2.42826e+04 1.78660e+04 1.76825e+02 3.45526e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56865e+04 -2.04177e+03 -2.58775e+05 6.04971e+02 -1.44337e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47217e+04 -8.96154e+04 1.22350e+06 2.92902e+02 -3.50139e+01 Constr. rmsd 3.01495e-06 DD step 34510999 vol min/aver 0.336 load imb.: force 11.2% pme mesh/force 1.121 Step Time 34511000 69022.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46075e+03 2.45163e+04 1.81202e+04 2.01402e+02 3.39587e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54954e+04 -2.27979e+03 -2.58686e+05 6.04821e+02 -1.44170e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50514e+04 -8.91191e+04 1.22367e+06 2.94667e+02 -6.91525e+02 Constr. rmsd 2.84455e-06 DD step 34511999 vol min/aver 0.339 load imb.: force 10.6% pme mesh/force 1.107 Step Time 34512000 69024.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37043e+03 2.42534e+04 1.80387e+04 1.72165e+02 3.41404e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54071e+04 -2.47464e+03 -2.58204e+05 6.07714e+02 -1.44415e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57801e+04 -8.86353e+04 1.22379e+06 2.98567e+02 3.17730e+02 Constr. rmsd 3.10190e-06 DD step 34512999 vol min/aver 0.334 load imb.: force 9.9% pme mesh/force 1.119 Step Time 34513000 69026.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57194e+03 2.44308e+04 1.81200e+04 1.96577e+02 3.43764e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56399e+04 -2.19140e+03 -2.58114e+05 6.73712e+02 -1.43235e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51784e+04 -8.80567e+04 1.22385e+06 2.95346e+02 -4.34700e+02 Constr. rmsd 2.98757e-06 DD step 34513999 vol min/aver 0.346 load imb.: force 9.1% pme mesh/force 1.097 Step Time 34514000 69028.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46212e+03 2.48398e+04 1.80311e+04 2.23124e+02 3.56518e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56469e+04 -2.35726e+03 -2.58448e+05 6.38240e+02 -1.43399e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54529e+04 -8.79465e+04 1.22384e+06 2.96816e+02 3.81560e+02 Constr. rmsd 2.92239e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34514999 vol min/aver 0.333! load imb.: force 11.0% pme mesh/force 1.103 Step Time 34515000 69030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51189e+03 2.43128e+04 1.80906e+04 1.81635e+02 3.40286e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58325e+04 -2.16836e+03 -2.58311e+05 6.34082e+02 -1.43513e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54434e+04 -8.80700e+04 1.22368e+06 2.96765e+02 -6.15167e+01 Constr. rmsd 2.90191e-06 DD step 34515999 vol min/aver 0.328 load imb.: force 17.7% pme mesh/force 1.080 Step Time 34516000 69032.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37562e+03 2.41414e+04 1.79396e+04 1.84598e+02 3.57129e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58655e+04 -1.77587e+03 -2.59494e+05 6.69576e+02 -1.44522e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58336e+04 -8.86882e+04 1.22388e+06 2.98854e+02 7.57147e+02 Constr. rmsd 2.98352e-06 DD step 34516999 vol min/aver 0.333 load imb.: force 10.7% pme mesh/force 1.148 Step Time 34517000 69034.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52280e+03 2.43425e+04 1.81095e+04 1.51141e+02 3.40620e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56267e+04 -1.47480e+03 -2.59545e+05 5.70871e+02 -1.44290e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62078e+04 -8.80820e+04 1.22388e+06 3.00856e+02 2.82211e+02 Constr. rmsd 3.04270e-06 DD step 34517999 vol min/aver 0.337 load imb.: force 9.5% pme mesh/force 1.114 Step Time 34518000 69036.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56982e+03 2.49165e+04 1.80413e+04 1.82296e+02 3.43814e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56005e+04 -1.89462e+03 -2.58460e+05 6.08224e+02 -1.42998e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52424e+04 -8.77556e+04 1.22394e+06 2.95689e+02 3.83333e+02 Constr. rmsd 2.94525e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34518999 vol min/aver 0.331! load imb.: force 8.1% pme mesh/force 1.097 Step Time 34519000 69038.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47195e+03 2.45630e+04 1.80374e+04 1.81205e+02 3.43435e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56032e+04 -2.29355e+03 -2.58232e+05 5.90868e+02 -1.43644e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56700e+04 -8.79736e+04 1.22402e+06 2.97978e+02 9.55508e+01 Constr. rmsd 2.96891e-06 DD step 34519999 vol min/aver 0.350 load imb.: force 11.1% pme mesh/force 1.138 Step Time 34520000 69040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52085e+03 2.41682e+04 1.80691e+04 1.84829e+02 3.60975e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60344e+04 -2.74190e+03 -2.57999e+05 6.10874e+02 -1.43543e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56558e+04 -8.78874e+04 1.22402e+06 2.97902e+02 6.98745e+01 Constr. rmsd 3.08960e-06 DD step 34520999 vol min/aver 0.326 load imb.: force 10.0% pme mesh/force 1.108 Step Time 34521000 69042.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63485e+03 2.46691e+04 1.80990e+04 1.62934e+02 3.37114e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57437e+04 -1.52457e+03 -2.59369e+05 6.71603e+02 -1.43541e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52054e+04 -8.83357e+04 1.22398e+06 2.95491e+02 1.44504e+02 Constr. rmsd 3.01954e-06 DD step 34521999 vol min/aver 0.328 load imb.: force 10.9% pme mesh/force 1.080 Step Time 34522000 69044.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46488e+03 2.44400e+04 1.80294e+04 2.36087e+02 3.51011e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59995e+04 -1.37067e+03 -2.59967e+05 6.33551e+02 -1.44024e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58672e+04 -8.81567e+04 1.22404e+06 2.99033e+02 3.35640e+02 Constr. rmsd 3.00769e-06 DD step 34522999 vol min/aver 0.336 load imb.: force 9.6% pme mesh/force 1.101 Step Time 34523000 69046.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59562e+03 2.41127e+04 1.80362e+04 1.94705e+02 3.58041e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59481e+04 -1.95160e+03 -2.59431e+05 5.95433e+02 -1.44320e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53803e+04 -8.89396e+04 1.22403e+06 2.96427e+02 3.02272e+02 Constr. rmsd 2.99184e-06 DD step 34523999 vol min/aver 0.331 load imb.: force 9.1% pme mesh/force 1.137 Step Time 34524000 69048.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58536e+03 2.45490e+04 1.78716e+04 2.43403e+02 3.28530e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57916e+04 -2.40951e+03 -2.58405e+05 6.14572e+02 -1.43874e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58689e+04 -8.80048e+04 1.22418e+06 2.99042e+02 -1.81850e+02 Constr. rmsd 3.10333e-06 DD step 34524999 vol min/aver 0.311 load imb.: force 12.2% pme mesh/force 1.134 Step Time 34525000 69050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50422e+03 2.44520e+04 1.78970e+04 2.00142e+02 3.37394e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57273e+04 -2.21416e+03 -2.59336e+05 6.02598e+02 -1.44793e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54633e+04 -8.93296e+04 1.22419e+06 2.96872e+02 -3.01733e+02 Constr. rmsd 2.96829e-06 DD step 34525999 vol min/aver 0.309 load imb.: force 10.4% pme mesh/force 1.120 Step Time 34526000 69052.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48740e+03 2.43867e+04 1.80494e+04 1.91335e+02 3.45787e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60391e+04 -1.78168e+03 -2.59856e+05 5.90309e+02 -1.44435e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47837e+04 -8.96513e+04 1.22425e+06 2.93234e+02 6.16292e+02 Constr. rmsd 2.93216e-06 DD step 34526999 vol min/aver 0.321 load imb.: force 9.8% pme mesh/force 1.112 Step Time 34527000 69054.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44370e+03 2.43299e+04 1.80658e+04 2.09643e+02 3.45211e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60220e+04 -1.93787e+03 -2.59243e+05 6.37693e+02 -1.44020e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50138e+04 -8.90064e+04 1.22429e+06 2.94465e+02 9.79521e+01 Constr. rmsd 2.92928e-06 DD step 34527999 vol min/aver 0.312 load imb.: force 14.1% pme mesh/force 1.115 Step Time 34528000 69056.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42732e+03 2.45544e+04 1.78434e+04 1.61143e+02 3.40252e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58352e+04 -1.51100e+03 -2.59316e+05 6.46195e+02 -1.43957e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51110e+04 -8.88455e+04 1.22423e+06 2.94986e+02 6.05662e+02 Constr. rmsd 2.97157e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34528999 vol min/aver 0.322! load imb.: force 10.0% pme mesh/force 1.099 Step Time 34529000 69058.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55123e+03 2.42567e+04 1.81214e+04 1.60486e+02 3.34866e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58539e+04 -1.46829e+03 -2.59535e+05 6.48469e+02 -1.44063e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50795e+04 -8.89834e+04 1.22427e+06 2.94817e+02 -8.77083e+00 Constr. rmsd 3.01815e-06 DD step 34529999 vol min/aver 0.334 load imb.: force 13.7% pme mesh/force 1.087 Step Time 34530000 69060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55240e+03 2.42700e+04 1.81842e+04 2.12428e+02 3.38465e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58269e+04 -2.21295e+03 -2.58788e+05 6.17887e+02 -1.43953e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54339e+04 -8.85187e+04 1.22419e+06 2.96714e+02 -2.25425e+02 Constr. rmsd 3.00664e-06 DD step 34530999 vol min/aver 0.339 load imb.: force 8.2% pme mesh/force 1.114 Step Time 34531000 69062.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51609e+03 2.41336e+04 1.79359e+04 1.89938e+02 3.57302e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57502e+04 -1.46488e+03 -2.60267e+05 6.01330e+02 -1.45032e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54780e+04 -8.95538e+04 1.22434e+06 2.96950e+02 2.48561e+02 Constr. rmsd 2.92103e-06 DD step 34531999 vol min/aver 0.334 load imb.: force 12.7% pme mesh/force 1.065 Step Time 34532000 69064.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52247e+03 2.39525e+04 1.79048e+04 1.73830e+02 3.41004e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60056e+04 -1.93282e+03 -2.59014e+05 5.87868e+02 -1.44389e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47793e+04 -8.96099e+04 1.22431e+06 2.93210e+02 -1.05660e+02 Constr. rmsd 2.92524e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34532999 vol min/aver 0.322! load imb.: force 11.5% pme mesh/force 1.104 Step Time 34533000 69066.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62547e+03 2.43876e+04 1.79750e+04 1.85401e+02 3.31175e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58048e+04 -1.83750e+03 -2.59027e+05 6.52704e+02 -1.43921e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51064e+04 -8.88150e+04 1.22427e+06 2.94961e+02 -3.98239e+02 Constr. rmsd 2.94287e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34533999 vol min/aver 0.345! load imb.: force 11.2% pme mesh/force 1.118 Step Time 34534000 69068.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56315e+03 2.39963e+04 1.80749e+04 2.09403e+02 3.35859e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56693e+04 -2.00723e+03 -2.58787e+05 6.01674e+02 -1.44320e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50889e+04 -8.92316e+04 1.22441e+06 2.94867e+02 -3.04153e+02 Constr. rmsd 3.01850e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34534999 vol min/aver 0.337! load imb.: force 10.3% pme mesh/force 1.105 Step Time 34535000 69070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33284e+03 2.41638e+04 1.83420e+04 2.01751e+02 3.43906e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55410e+04 -2.17077e+03 -2.58947e+05 6.12297e+02 -1.44485e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49907e+04 -8.94939e+04 1.22441e+06 2.94342e+02 8.65007e+01 Constr. rmsd 2.97250e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34535999 vol min/aver 0.323! load imb.: force 10.2% pme mesh/force 1.111 Step Time 34536000 69072.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43422e+03 2.41428e+04 1.80234e+04 1.63322e+02 3.34120e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55375e+04 -1.49265e+03 -2.59394e+05 6.55131e+02 -1.44589e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45445e+04 -9.00448e+04 1.22442e+06 2.91953e+02 -4.51443e+02 Constr. rmsd 3.01188e-06 DD step 34536999 vol min/aver 0.325 load imb.: force 11.3% pme mesh/force 1.091 Step Time 34537000 69074.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52949e+03 2.40400e+04 1.80273e+04 1.92858e+02 3.30074e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57303e+04 -2.19712e+03 -2.58851e+05 6.04660e+02 -1.44623e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54866e+04 -8.91364e+04 1.22447e+06 2.96996e+02 -6.85826e+02 Constr. rmsd 3.01521e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34537999 vol min/aver 0.334! load imb.: force 10.7% pme mesh/force 1.062 Step Time 34538000 69076.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42768e+03 2.43450e+04 1.81691e+04 2.08833e+02 3.39520e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57793e+04 -2.09371e+03 -2.59776e+05 6.21857e+02 -1.44923e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54595e+04 -8.94631e+04 1.22459e+06 2.96851e+02 -2.80995e+01 Constr. rmsd 2.87896e-06 DD step 34538999 vol min/aver 0.339 load imb.: force 8.1% pme mesh/force 1.087 Step Time 34539000 69078.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39113e+03 2.42155e+04 1.80117e+04 1.79615e+02 3.33976e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58290e+04 -2.18372e+03 -2.59250e+05 6.30309e+02 -1.44837e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47027e+04 -9.01338e+04 1.22456e+06 2.92801e+02 -5.20990e+02 Constr. rmsd 3.04421e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34539999 vol min/aver 0.325! load imb.: force 12.7% pme mesh/force 1.069 Step Time 34540000 69080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23756e+03 2.37749e+04 1.78637e+04 1.38013e+02 3.42339e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60059e+04 -1.43894e+03 -2.60245e+05 6.45891e+02 -1.45595e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47300e+04 -9.08646e+04 1.22467e+06 2.92947e+02 6.75690e+02 Constr. rmsd 3.07405e-06 DD step 34540999 vol min/aver 0.323 load imb.: force 7.8% pme mesh/force 1.094 Step Time 34541000 69082.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41513e+03 2.42438e+04 1.81441e+04 2.02459e+02 3.37444e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56936e+04 -2.19239e+03 -2.60010e+05 6.00470e+02 -1.45528e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54719e+04 -9.00565e+04 1.22487e+06 2.96917e+02 -2.76301e+02 Constr. rmsd 2.99186e-06 DD step 34541999 vol min/aver 0.318 load imb.: force 11.6% pme mesh/force 1.089 Step Time 34542000 69084.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44393e+03 2.41119e+04 1.79841e+04 2.04944e+02 3.44638e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58293e+04 -1.66775e+03 -2.60452e+05 5.99715e+02 -1.45500e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48789e+04 -9.06209e+04 1.22480e+06 2.93743e+02 5.27818e+02 Constr. rmsd 2.96030e-06 DD step 34542999 vol min/aver 0.333 load imb.: force 13.8% pme mesh/force 1.091 Step Time 34543000 69086.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54207e+03 2.45234e+04 1.82407e+04 2.13265e+02 3.45645e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58724e+04 -1.96214e+03 -2.59531e+05 5.66256e+02 -1.44079e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53846e+04 -8.86945e+04 1.22483e+06 2.96450e+02 7.22971e+01 Constr. rmsd 2.86283e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34543999 vol min/aver 0.347! load imb.: force 10.2% pme mesh/force 1.060 Step Time 34544000 69088.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46003e+03 2.46299e+04 1.81090e+04 2.16558e+02 3.38637e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57459e+04 -1.46029e+03 -2.59048e+05 6.64242e+02 -1.43296e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53990e+04 -8.78972e+04 1.22474e+06 2.96527e+02 -1.20465e+02 Constr. rmsd 3.04501e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34544999 vol min/aver 0.357! load imb.: force 9.5% pme mesh/force 1.116 Step Time 34545000 69090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41563e+03 2.40952e+04 1.81289e+04 2.09617e+02 3.48253e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59944e+04 -1.96799e+03 -2.59181e+05 6.24377e+02 -1.44198e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58305e+04 -8.83673e+04 1.22471e+06 2.98837e+02 -1.75958e+02 Constr. rmsd 2.94810e-06 DD step 34545999 vol min/aver 0.337 load imb.: force 10.5% pme mesh/force 1.098 Step Time 34546000 69092.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54207e+03 2.38274e+04 1.79230e+04 2.28558e+02 3.42987e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59270e+04 -2.06210e+03 -2.58903e+05 6.10742e+02 -1.44477e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55142e+04 -8.89624e+04 1.22475e+06 2.97144e+02 1.87621e+02 Constr. rmsd 3.09774e-06 DD step 34546999 vol min/aver 0.336 load imb.: force 13.5% pme mesh/force 1.097 Step Time 34547000 69094.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59507e+03 2.44844e+04 1.81856e+04 1.87444e+02 3.42207e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55973e+04 -2.21087e+03 -2.58548e+05 6.48599e+02 -1.43639e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54737e+04 -8.81649e+04 1.22482e+06 2.96927e+02 -6.45036e+02 Constr. rmsd 2.92338e-06 DD step 34547999 vol min/aver 0.328 load imb.: force 12.4% pme mesh/force 1.079 Step Time 34548000 69096.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45519e+03 2.41044e+04 1.81251e+04 2.03264e+02 3.44710e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56886e+04 -2.29245e+03 -2.59074e+05 5.95157e+02 -1.44748e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57296e+04 -8.90184e+04 1.22490e+06 2.98297e+02 1.22752e+02 Constr. rmsd 3.10052e-06 DD step 34548999 vol min/aver 0.339 load imb.: force 7.4% pme mesh/force 1.140 Step Time 34549000 69098.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42490e+03 2.43136e+04 1.82409e+04 1.85205e+02 3.57380e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59158e+04 -2.66311e+03 -2.57747e+05 6.07678e+02 -1.43148e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54581e+04 -8.76902e+04 1.22494e+06 2.96844e+02 1.70015e+01 Constr. rmsd 3.12118e-06 DD step 34549999 vol min/aver 0.317 load imb.: force 11.8% pme mesh/force 1.071 Step Time 34550000 69100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51305e+03 2.45393e+04 1.81366e+04 2.42278e+02 3.41707e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57243e+04 -1.61751e+03 -2.59212e+05 5.75709e+02 -1.43681e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52944e+04 -8.83868e+04 1.22506e+06 2.95968e+02 -2.01216e+02 Constr. rmsd 2.98348e-06 DD step 34550999 vol min/aver 0.311 load imb.: force 11.7% pme mesh/force 1.092 Step Time 34551000 69102.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38271e+03 2.42497e+04 1.81421e+04 1.97191e+02 3.52550e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58382e+04 -2.09806e+03 -2.58836e+05 6.27035e+02 -1.43971e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60700e+04 -8.79014e+04 1.22507e+06 3.00119e+02 -1.62458e+02 Constr. rmsd 3.10289e-06 DD step 34551999 vol min/aver 0.323 load imb.: force 10.9% pme mesh/force 1.095 Step Time 34552000 69104.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49112e+03 2.41239e+04 1.81260e+04 2.03042e+02 3.39602e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58278e+04 -2.50234e+03 -2.57964e+05 6.13158e+02 -1.43686e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58319e+04 -8.78537e+04 1.22508e+06 2.98845e+02 -3.81608e+02 Constr. rmsd 2.96966e-06 DD step 34552999 vol min/aver 0.320 load imb.: force 10.2% pme mesh/force 1.096 Step Time 34553000 69106.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48682e+03 2.44350e+04 1.83680e+04 1.97435e+02 3.37373e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55370e+04 -2.65694e+03 -2.58522e+05 6.22763e+02 -1.44158e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52738e+04 -8.88840e+04 1.22507e+06 2.95857e+02 -4.82640e+02 Constr. rmsd 2.98850e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34553999 vol min/aver 0.302! load imb.: force 10.2% pme mesh/force 1.088 Step Time 34554000 69108.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58958e+03 2.35237e+04 1.82519e+04 1.69421e+02 3.46021e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56875e+04 -2.32331e+03 -2.58470e+05 6.31054e+02 -1.44480e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51825e+04 -8.92979e+04 1.22509e+06 2.95368e+02 -2.17759e+02 Constr. rmsd 2.91233e-06 DD step 34554999 vol min/aver 0.321 load imb.: force 6.6% pme mesh/force 1.126 Step Time 34555000 69110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44093e+03 2.43752e+04 1.80601e+04 1.72715e+02 3.41486e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58015e+04 -2.46896e+03 -2.58582e+05 6.30612e+02 -1.44155e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55692e+04 -8.85859e+04 1.22495e+06 2.97439e+02 -5.71753e+02 Constr. rmsd 3.18561e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34555999 vol min/aver 0.307! load imb.: force 9.6% pme mesh/force 1.132 Step Time 34556000 69112.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31417e+03 2.44645e+04 1.82159e+04 2.12669e+02 3.46244e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59505e+04 -2.12550e+03 -2.58676e+05 6.54404e+02 -1.43527e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52193e+04 -8.83079e+04 1.22505e+06 2.95565e+02 2.63988e+02 Constr. rmsd 3.09758e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34556999 vol min/aver 0.302! load imb.: force 10.5% pme mesh/force 1.090 Step Time 34557000 69114.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50609e+03 2.42920e+04 1.81174e+04 1.96241e+02 3.38612e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56802e+04 -1.64506e+03 -2.59130e+05 6.13535e+02 -1.43983e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55361e+04 -8.84472e+04 1.22509e+06 2.97261e+02 7.52012e+01 Constr. rmsd 3.01231e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34557999 vol min/aver 0.311! load imb.: force 9.0% pme mesh/force 1.082 Step Time 34558000 69116.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45214e+03 2.40531e+04 1.81359e+04 1.58115e+02 3.40994e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56873e+04 -2.40419e+03 -2.58175e+05 6.32718e+02 -1.44050e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49308e+04 -8.91190e+04 1.22523e+06 2.94021e+02 -2.04309e+02 Constr. rmsd 2.98975e-06 DD step 34558999 vol min/aver 0.317 load imb.: force 16.2% pme mesh/force 1.112 Step Time 34559000 69118.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40251e+03 2.40023e+04 1.79704e+04 1.86123e+02 3.39220e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57560e+04 -1.86196e+03 -2.59121e+05 6.53297e+02 -1.44621e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54405e+04 -8.91800e+04 1.22536e+06 2.96750e+02 -6.09393e+01 Constr. rmsd 3.21008e-06 DD step 34559999 vol min/aver 0.302 load imb.: force 8.3% pme mesh/force 1.162 Step Time 34560000 69120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59910e+03 2.43996e+04 1.81470e+04 2.00956e+02 3.36905e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61180e+04 -2.71502e+03 -2.58503e+05 6.32455e+02 -1.43752e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48541e+04 -8.88981e+04 1.22550e+06 2.93611e+02 -6.42465e+01 Constr. rmsd 3.00071e-06 DD step 34560999 vol min/aver 0.301 load imb.: force 10.2% pme mesh/force 1.086 Step Time 34561000 69122.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50204e+03 2.41270e+04 1.82457e+04 1.88926e+02 3.49375e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58659e+04 -2.26149e+03 -2.58933e+05 6.24828e+02 -1.44147e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49841e+04 -8.91626e+04 1.22546e+06 2.94307e+02 2.13674e+02 Constr. rmsd 3.02252e-06 DD step 34561999 vol min/aver 0.303 load imb.: force 9.3% pme mesh/force 1.103 Step Time 34562000 69124.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34143e+03 2.41141e+04 1.81290e+04 2.11779e+02 3.42343e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59937e+04 -1.57782e+03 -2.59921e+05 6.22712e+02 -1.44663e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53813e+04 -8.92814e+04 1.22548e+06 2.96433e+02 1.38249e+01 Constr. rmsd 3.05166e-06 DD step 34562999 vol min/aver 0.258 load imb.: force 10.0% pme mesh/force 1.079 Step Time 34563000 69126.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35125e+03 2.42427e+04 1.80009e+04 2.07558e+02 3.50055e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59483e+04 -1.23435e+03 -2.59986e+05 6.10680e+02 -1.44358e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49323e+04 -8.94259e+04 1.22551e+06 2.94029e+02 2.08107e+02 Constr. rmsd 3.01229e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34563999 vol min/aver 0.268! load imb.: force 7.8% pme mesh/force 1.081 Step Time 34564000 69128.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67742e+03 2.44996e+04 1.81155e+04 1.78081e+02 3.40981e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58435e+04 -1.90682e+03 -2.59037e+05 6.21098e+02 -1.43599e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54598e+04 -8.81389e+04 1.22540e+06 2.96853e+02 -1.65618e+02 Constr. rmsd 2.97307e-06 DD step 34564999 vol min/aver 0.267 load imb.: force 12.2% pme mesh/force 1.081 Step Time 34565000 69130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57762e+03 2.40338e+04 1.81199e+04 2.02732e+02 3.43607e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58915e+04 -2.58817e+03 -2.58991e+05 6.05715e+02 -1.44712e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52055e+04 -8.95068e+04 1.22558e+06 2.95492e+02 -7.40255e+02 Constr. rmsd 2.99649e-06 DD step 34565999 vol min/aver 0.289 load imb.: force 11.7% pme mesh/force 1.072 Step Time 34566000 69132.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62173e+03 2.43056e+04 1.81461e+04 1.80328e+02 3.44884e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59594e+04 -2.36114e+03 -2.58449e+05 6.34353e+02 -1.43514e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51268e+04 -8.83874e+04 1.22567e+06 2.95070e+02 1.42132e+01 Constr. rmsd 3.03913e-06 DD step 34566999 vol min/aver 0.305 load imb.: force 11.0% pme mesh/force 1.090 Step Time 34567000 69134.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45916e+03 2.44689e+04 1.80684e+04 1.93528e+02 3.37782e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60458e+04 -2.36068e+03 -2.59242e+05 6.37053e+02 -1.44351e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56696e+04 -8.86818e+04 1.22574e+06 2.97976e+02 -3.84446e+01 Constr. rmsd 3.05496e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34567999 vol min/aver 0.308! load imb.: force 12.3% pme mesh/force 1.084 Step Time 34568000 69136.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49948e+03 2.39723e+04 1.79328e+04 1.95070e+02 3.39548e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60240e+04 -2.08967e+03 -2.59203e+05 6.08751e+02 -1.44665e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54915e+04 -8.91733e+04 1.22569e+06 2.97023e+02 5.47337e+01 Constr. rmsd 2.96284e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34568999 vol min/aver 0.294! load imb.: force 9.7% pme mesh/force 1.074 Step Time 34569000 69138.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59100e+03 2.41319e+04 1.80001e+04 1.63763e+02 3.48526e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60419e+04 -1.59467e+03 -2.59671e+05 6.59527e+02 -1.44192e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49623e+04 -8.92301e+04 1.22573e+06 2.94190e+02 2.51137e+02 Constr. rmsd 2.93521e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34569999 vol min/aver 0.298! load imb.: force 23.0% pme mesh/force 1.097 Step Time 34570000 69140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44700e+03 2.41189e+04 1.80705e+04 1.99004e+02 3.45565e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59230e+04 -2.32539e+03 -2.59142e+05 6.53389e+02 -1.44600e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47686e+04 -8.98318e+04 1.22578e+06 2.93153e+02 1.78578e+02 Constr. rmsd 2.91168e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34570999 vol min/aver 0.290! load imb.: force 11.8% pme mesh/force 1.064 Step Time 34571000 69142.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43110e+03 2.48339e+04 1.81882e+04 1.76194e+02 3.54676e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59457e+04 -2.04599e+03 -2.59121e+05 6.33284e+02 -1.43412e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51789e+04 -8.82330e+04 1.22579e+06 2.95349e+02 1.27972e+01 Constr. rmsd 2.92462e-06 DD step 34571999 vol min/aver 0.267 load imb.: force 10.2% pme mesh/force 1.079 Step Time 34572000 69144.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66921e+03 2.43671e+04 1.80252e+04 1.96317e+02 3.52145e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59473e+04 -1.90161e+03 -2.59796e+05 6.09467e+02 -1.44362e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51723e+04 -8.91898e+04 1.22590e+06 2.95314e+02 -3.16839e+02 Constr. rmsd 2.86864e-06 DD step 34572999 vol min/aver 0.307 load imb.: force 10.5% pme mesh/force 1.091 Step Time 34573000 69146.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57162e+03 2.44212e+04 1.81074e+04 1.70869e+02 3.40537e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61027e+04 -1.63774e+03 -2.59664e+05 6.12017e+02 -1.43911e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50581e+04 -8.88528e+04 1.22587e+06 2.94702e+02 1.11737e+02 Constr. rmsd 3.03315e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34573999 vol min/aver 0.311! load imb.: force 7.8% pme mesh/force 1.073 Step Time 34574000 69148.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41463e+03 2.45117e+04 1.81352e+04 1.58050e+02 3.40149e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59921e+04 -2.12915e+03 -2.58730e+05 6.03566e+02 -1.43643e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55313e+04 -8.81116e+04 1.22585e+06 2.97235e+02 1.02099e+02 Constr. rmsd 3.01610e-06 DD step 34574999 vol min/aver 0.354 load imb.: force 11.8% pme mesh/force 1.117 Step Time 34575000 69150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34058e+03 2.45349e+04 1.81418e+04 1.85564e+02 3.31214e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56605e+04 -1.76663e+03 -2.58630e+05 6.32975e+02 -1.43588e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52712e+04 -8.83168e+04 1.22592e+06 2.95843e+02 3.58643e-01 Constr. rmsd 3.08682e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34575999 vol min/aver 0.369! load imb.: force 8.8% pme mesh/force 1.111 Step Time 34576000 69152.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54392e+03 2.46587e+04 1.80862e+04 2.12752e+02 3.40652e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60168e+04 -1.59467e+03 -2.59517e+05 6.62033e+02 -1.43525e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55437e+04 -8.79810e+04 1.22592e+06 2.97302e+02 -2.33467e+02 Constr. rmsd 3.03032e-06 DD step 34576999 vol min/aver 0.362 load imb.: force 10.5% pme mesh/force 1.079 Step Time 34577000 69154.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48527e+03 2.42755e+04 1.80314e+04 2.00442e+02 3.38104e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58553e+04 -2.02717e+03 -2.58963e+05 5.95784e+02 -1.44166e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61347e+04 -8.80308e+04 1.22610e+06 3.00465e+02 1.25084e+02 Constr. rmsd 3.12235e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34577999 vol min/aver 0.357! load imb.: force 12.1% pme mesh/force 1.091 Step Time 34578000 69156.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58000e+03 2.43997e+04 1.80466e+04 1.85643e+02 3.42783e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57431e+04 -1.61086e+03 -2.59756e+05 6.33903e+02 -1.44350e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51305e+04 -8.92194e+04 1.22629e+06 2.95090e+02 2.43179e+02 Constr. rmsd 3.04434e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34578999 vol min/aver 0.370! load imb.: force 8.6% pme mesh/force 1.113 Step Time 34579000 69158.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38250e+03 2.45718e+04 1.81231e+04 1.57001e+02 3.43984e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59143e+04 -1.86339e+03 -2.59096e+05 6.52658e+02 -1.43718e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53116e+04 -8.84066e+04 1.22621e+06 2.96060e+02 3.49189e+02 Constr. rmsd 2.96196e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34579999 vol min/aver 0.379! load imb.: force 13.2% pme mesh/force 1.083 Step Time 34580000 69160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57391e+03 2.39735e+04 1.81129e+04 1.78378e+02 3.46058e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61111e+04 -1.58314e+03 -2.59949e+05 6.27802e+02 -1.44494e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60630e+04 -8.84312e+04 1.22617e+06 3.00082e+02 2.94115e+02 Constr. rmsd 3.05471e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34580999 vol min/aver 0.366! load imb.: force 9.6% pme mesh/force 1.096 Step Time 34581000 69162.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44156e+03 2.46463e+04 1.79886e+04 1.73148e+02 3.41015e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59032e+04 -2.45327e+03 -2.58193e+05 6.05881e+02 -1.43478e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61764e+04 -8.73013e+04 1.22608e+06 3.00688e+02 -8.92814e+01 Constr. rmsd 3.07169e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34581999 vol min/aver 0.338! load imb.: force 8.4% pme mesh/force 1.093 Step Time 34582000 69164.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29826e+03 2.42174e+04 1.80924e+04 2.16329e+02 3.54682e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58682e+04 -1.61995e+03 -2.60261e+05 6.03659e+02 -1.45038e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55000e+04 -8.95382e+04 1.22629e+06 2.97068e+02 3.27963e+02 Constr. rmsd 3.01277e-06 DD step 34582999 vol min/aver 0.340 load imb.: force 10.0% pme mesh/force 1.056 Step Time 34583000 69166.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.74200e+03 2.41679e+04 1.81782e+04 1.79905e+02 3.45615e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57795e+04 -2.15102e+03 -2.58705e+05 6.41688e+02 -1.43711e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52968e+04 -8.84138e+04 1.22633e+06 2.95980e+02 4.23457e+01 Constr. rmsd 2.90735e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34583999 vol min/aver 0.350! load imb.: force 9.7% pme mesh/force 1.102 Step Time 34584000 69168.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50483e+03 2.41093e+04 1.81252e+04 1.66722e+02 3.44470e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60631e+04 -1.67685e+03 -2.59413e+05 6.13474e+02 -1.44062e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42733e+04 -8.97889e+04 1.22624e+06 2.90502e+02 -2.38947e+02 Constr. rmsd 2.82276e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34584999 vol min/aver 0.336! load imb.: force 23.4% pme mesh/force 1.004 Step Time 34585000 69170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53411e+03 2.43179e+04 1.81711e+04 1.66107e+02 3.43575e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58608e+04 -1.94901e+03 -2.59775e+05 6.46243e+02 -1.44592e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47235e+04 -8.98680e+04 1.22641e+06 2.92912e+02 -2.71407e+02 Constr. rmsd 2.88588e-06 DD step 34585999 vol min/aver 0.357 load imb.: force 17.4% pme mesh/force 1.080 Step Time 34586000 69172.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37928e+03 2.39428e+04 1.81095e+04 1.51244e+02 3.49637e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57268e+04 -1.76196e+03 -2.59947e+05 6.07610e+02 -1.45296e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53613e+04 -8.99346e+04 1.22650e+06 2.96326e+02 2.04203e+01 Constr. rmsd 3.03669e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34586999 vol min/aver 0.380! load imb.: force 20.6% pme mesh/force 1.034 Step Time 34587000 69174.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52345e+03 2.38660e+04 1.78768e+04 1.67739e+02 3.52392e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56681e+04 -1.73379e+03 -2.59825e+05 6.38819e+02 -1.45294e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46590e+04 -9.06348e+04 1.22645e+06 2.92567e+02 -1.36714e+02 Constr. rmsd 2.90629e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34587999 vol min/aver 0.349! load imb.: force 20.4% pme mesh/force 1.012 Step Time 34588000 69176.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57621e+03 2.39744e+04 1.80673e+04 1.42157e+02 3.42842e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58509e+04 -2.35866e+03 -2.58985e+05 6.40366e+02 -1.44663e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46622e+04 -9.00013e+04 1.22646e+06 2.92583e+02 -4.17089e+01 Constr. rmsd 3.04413e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34588999 vol min/aver 0.384! load imb.: force 25.1% pme mesh/force 1.003 Step Time 34589000 69178.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50643e+03 2.43276e+04 1.81491e+04 1.93479e+02 3.44776e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57104e+04 -2.30865e+03 -2.58669e+05 6.16423e+02 -1.44027e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54787e+04 -8.85481e+04 1.22660e+06 2.96954e+02 3.71472e+02 Constr. rmsd 3.07498e-06 DD step 34589999 vol min/aver 0.359 load imb.: force 17.8% pme mesh/force 1.020 Step Time 34590000 69180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44810e+03 2.41144e+04 1.81659e+04 1.72171e+02 3.64465e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58373e+04 -1.82378e+03 -2.58947e+05 6.44268e+02 -1.43744e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51624e+04 -8.85815e+04 1.22659e+06 2.95261e+02 5.67354e+02 Constr. rmsd 2.96435e-06 DD step 34590999 vol min/aver 0.363 load imb.: force 18.2% pme mesh/force 1.081 Step Time 34591000 69182.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47560e+03 2.43648e+04 1.80947e+04 2.08300e+02 3.47790e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58949e+04 -2.61365e+03 -2.58580e+05 6.51662e+02 -1.44026e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48152e+04 -8.92110e+04 1.22673e+06 2.93402e+02 -3.58233e+02 Constr. rmsd 2.87867e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34591999 vol min/aver 0.322! load imb.: force 20.4% pme mesh/force 1.014 Step Time 34592000 69184.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60485e+03 2.41661e+04 1.80557e+04 1.77346e+02 3.49377e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59416e+04 -2.96546e+03 -2.58317e+05 6.99070e+02 -1.44144e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52621e+04 -8.88821e+04 1.22676e+06 2.95794e+02 -2.41754e+02 Constr. rmsd 2.92202e-06 DD step 34592999 vol min/aver 0.343 load imb.: force 14.0% pme mesh/force 1.068 Step Time 34593000 69186.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56555e+03 2.42787e+04 1.81577e+04 2.39228e+02 3.46232e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59392e+04 -1.84617e+03 -2.59931e+05 6.82850e+02 -1.44451e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46465e+04 -8.98050e+04 1.22679e+06 2.92499e+02 -1.70212e+02 Constr. rmsd 2.97329e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34593999 vol min/aver 0.302! load imb.: force 18.0% pme mesh/force 1.006 Step Time 34594000 69188.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64110e+03 2.43951e+04 1.79684e+04 1.57428e+02 3.36318e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57245e+04 -2.00289e+03 -2.58594e+05 6.25999e+02 -1.43721e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43120e+04 -8.94093e+04 1.22672e+06 2.90709e+02 -9.16747e+01 Constr. rmsd 2.93456e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34594999 vol min/aver 0.361! load imb.: force 10.2% pme mesh/force 1.063 Step Time 34595000 69190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52801e+03 2.45069e+04 1.81003e+04 1.69568e+02 3.42952e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58764e+04 -1.95586e+03 -2.58746e+05 6.45424e+02 -1.43445e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50737e+04 -8.83715e+04 1.22669e+06 2.94786e+02 -1.77490e+02 Constr. rmsd 3.06607e-06 DD step 34595999 vol min/aver 0.347 load imb.: force 15.3% pme mesh/force 1.035 Step Time 34596000 69192.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66747e+03 2.43898e+04 1.82133e+04 1.95736e+02 3.49649e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56795e+04 -2.46075e+03 -2.58346e+05 6.59809e+02 -1.43505e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53741e+04 -8.81306e+04 1.22680e+06 2.96394e+02 -2.95214e+02 Constr. rmsd 3.09162e-06 DD step 34596999 vol min/aver 0.335 load imb.: force 11.7% pme mesh/force 1.112 Step Time 34597000 69194.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43544e+03 2.44014e+04 1.81920e+04 1.91783e+02 3.32381e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55909e+04 -2.51429e+03 -2.58448e+05 6.77796e+02 -1.44150e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45740e+04 -8.95756e+04 1.22680e+06 2.92111e+02 -5.83458e+02 Constr. rmsd 2.91631e-06 DD step 34597999 vol min/aver 0.345 load imb.: force 14.6% pme mesh/force 1.089 Step Time 34598000 69196.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62854e+03 2.44271e+04 1.82359e+04 2.08097e+02 3.38506e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55610e+04 -3.22563e+03 -2.57227e+05 6.30555e+02 -1.43377e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47843e+04 -8.85923e+04 1.22673e+06 2.93237e+02 -3.83206e+02 Constr. rmsd 2.96723e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34598999 vol min/aver 0.334! load imb.: force 12.1% pme mesh/force 1.081 Step Time 34599000 69198.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32688e+03 2.41566e+04 1.80855e+04 1.69630e+02 3.49100e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56713e+04 -1.43530e+03 -2.59527e+05 5.95008e+02 -1.44467e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49248e+04 -8.95419e+04 1.22686e+06 2.93989e+02 2.96196e+02 Constr. rmsd 2.84791e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34599999 vol min/aver 0.318! load imb.: force 9.4% pme mesh/force 1.096 Step Time 34600000 69200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65850e+03 2.44239e+04 1.80707e+04 2.16861e+02 3.48243e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59043e+04 -2.50167e+03 -2.59011e+05 6.40806e+02 -1.44115e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51886e+04 -8.89267e+04 1.22706e+06 2.95401e+02 2.64909e+02 Constr. rmsd 3.15402e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34600999 vol min/aver 0.333! load imb.: force 27.6% pme mesh/force 0.978 Step Time 34601000 69202.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35270e+03 2.41444e+04 1.80249e+04 2.41740e+02 3.50476e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56743e+04 -2.04339e+03 -2.58978e+05 6.26544e+02 -1.44452e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46698e+04 -8.97819e+04 1.22702e+06 2.92624e+02 1.73208e+02 Constr. rmsd 3.07277e-06 DD step 34601999 vol min/aver 0.334 load imb.: force 23.4% pme mesh/force 1.007 Step Time 34602000 69204.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64271e+03 2.43140e+04 1.80229e+04 1.82064e+02 3.40746e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54519e+04 -2.26289e+03 -2.58880e+05 5.80862e+02 -1.44541e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54874e+04 -8.90537e+04 1.22708e+06 2.97001e+02 -1.38978e+02 Constr. rmsd 3.00111e-06 DD step 34602999 vol min/aver 0.295 load imb.: force 23.3% pme mesh/force 1.000 Step Time 34603000 69206.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60949e+03 2.41323e+04 1.82564e+04 2.03126e+02 3.49948e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55148e+04 -2.43262e+03 -2.58850e+05 6.52927e+02 -1.44414e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49742e+04 -8.94396e+04 1.22717e+06 2.94253e+02 -2.71480e+01 Constr. rmsd 2.92099e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34603999 vol min/aver 0.329! load imb.: force 9.9% pme mesh/force 1.112 Step Time 34604000 69208.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43046e+03 2.40514e+04 1.81275e+04 1.81177e+02 3.57042e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58295e+04 -2.26376e+03 -2.59619e+05 6.02453e+02 -1.45090e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60188e+04 -8.90711e+04 1.22726e+06 2.99845e+02 -5.47790e+01 Constr. rmsd 3.06292e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34604999 vol min/aver 0.324! load imb.: force 26.1% pme mesh/force 0.969 Step Time 34605000 69210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53384e+03 2.42434e+04 1.79676e+04 1.84961e+02 3.47857e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59322e+04 -1.87515e+03 -2.59453e+05 6.09643e+02 -1.44378e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53134e+04 -8.90644e+04 1.22713e+06 2.96069e+02 2.47539e+02 Constr. rmsd 3.07072e-06 DD step 34605999 vol min/aver 0.329 load imb.: force 16.4% pme mesh/force 1.113 Step Time 34606000 69212.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56219e+03 2.44827e+04 1.80174e+04 1.74537e+02 3.47933e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58620e+04 -1.85701e+03 -2.58902e+05 6.66927e+02 -1.43514e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55251e+04 -8.79886e+04 1.22711e+06 2.97202e+02 5.77945e+01 Constr. rmsd 3.07787e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34606999 vol min/aver 0.285! load imb.: force 20.6% pme mesh/force 1.012 Step Time 34607000 69214.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49677e+03 2.42866e+04 1.79525e+04 1.98867e+02 3.59668e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61565e+04 -2.43796e+03 -2.58416e+05 6.38395e+02 -1.43528e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59545e+04 -8.75734e+04 1.22710e+06 2.99501e+02 1.79800e+02 Constr. rmsd 3.13508e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34607999 vol min/aver 0.309! load imb.: force 18.9% pme mesh/force 1.013 Step Time 34608000 69216.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58733e+03 2.42649e+04 1.81489e+04 1.78082e+02 3.46001e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60912e+04 -2.24873e+03 -2.58781e+05 6.76165e+02 -1.43623e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54666e+04 -8.81567e+04 1.22717e+06 2.96889e+02 2.56808e+02 Constr. rmsd 3.01799e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34608999 vol min/aver 0.271! load imb.: force 31.8% pme mesh/force 0.991 Step Time 34609000 69218.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59461e+03 2.44030e+04 1.82133e+04 1.72251e+02 3.42687e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58480e+04 -2.06780e+03 -2.58607e+05 6.03794e+02 -1.43413e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58654e+04 -8.75473e+04 1.22734e+06 2.99024e+02 9.62253e+01 Constr. rmsd 2.99782e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34609999 vol min/aver 0.292! load imb.: force 17.5% pme mesh/force 1.055 Step Time 34610000 69220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61967e+03 2.44387e+04 1.80804e+04 1.88006e+02 3.33983e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55252e+04 -1.87253e+03 -2.58844e+05 6.29637e+02 -1.43895e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54897e+04 -8.84051e+04 1.22731e+06 2.97013e+02 -2.41713e+02 Constr. rmsd 3.01259e-06 DD step 34610999 vol min/aver 0.344 load imb.: force 10.0% pme mesh/force 1.106 Step Time 34611000 69222.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40574e+03 2.44355e+04 1.81705e+04 1.94944e+02 3.41065e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58343e+04 -1.77965e+03 -2.59067e+05 6.18253e+02 -1.43777e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56297e+04 -8.81470e+04 1.22735e+06 2.97762e+02 3.26362e+02 Constr. rmsd 3.06202e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34611999 vol min/aver 0.306! load imb.: force 20.5% pme mesh/force 1.016 Step Time 34612000 69224.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41072e+03 2.38768e+04 1.81116e+04 1.57022e+02 3.52414e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59188e+04 -2.12008e+03 -2.59215e+05 6.03882e+02 -1.44733e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49487e+04 -8.97839e+04 1.22745e+06 2.94117e+02 2.19574e+02 Constr. rmsd 3.09313e-06 DD step 34612999 vol min/aver 0.343 load imb.: force 23.8% pme mesh/force 1.022 Step Time 34613000 69226.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55778e+03 2.47727e+04 1.80538e+04 1.58304e+02 3.51073e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60852e+04 -2.46721e+03 -2.58772e+05 6.47289e+02 -1.43454e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55218e+04 -8.79319e+04 1.22743e+06 2.97185e+02 2.03468e+02 Constr. rmsd 3.01552e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34613999 vol min/aver 0.341! load imb.: force 9.4% pme mesh/force 1.106 Step Time 34614000 69228.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54609e+03 2.44782e+04 1.80078e+04 1.91507e+02 3.44517e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59575e+04 -1.63618e+03 -2.59807e+05 5.66910e+02 -1.44250e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53802e+04 -8.88698e+04 1.22751e+06 2.96427e+02 7.60190e+01 Constr. rmsd 3.16339e-06 DD step 34614999 vol min/aver 0.351 load imb.: force 9.4% pme mesh/force 1.109 Step Time 34615000 69230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43106e+03 2.41790e+04 1.81523e+04 1.59695e+02 3.51188e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58987e+04 -1.90803e+03 -2.58591e+05 6.64637e+02 -1.43502e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49609e+04 -8.85410e+04 1.22745e+06 2.94182e+02 5.60916e+01 Constr. rmsd 2.94971e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34615999 vol min/aver 0.352! load imb.: force 13.7% pme mesh/force 1.088 Step Time 34616000 69232.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50975e+03 2.46678e+04 1.79492e+04 1.81875e+02 3.41840e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60875e+04 -1.91940e+03 -2.58898e+05 6.41615e+02 -1.43361e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57466e+04 -8.76145e+04 1.22750e+06 2.98388e+02 -1.86282e+02 Constr. rmsd 3.16281e-06 DD step 34616999 vol min/aver 0.344 load imb.: force 9.1% pme mesh/force 1.162 Step Time 34617000 69234.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62370e+03 2.42591e+04 1.81749e+04 1.87839e+02 3.48018e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61569e+04 -2.00959e+03 -2.59164e+05 6.42978e+02 -1.43648e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57679e+04 -8.78798e+04 1.22750e+06 2.98502e+02 -1.55982e+02 Constr. rmsd 2.89915e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34617999 vol min/aver 0.315! load imb.: force 12.1% pme mesh/force 1.097 Step Time 34618000 69236.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47728e+03 2.46654e+04 1.79976e+04 1.71961e+02 3.32605e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60312e+04 -1.90685e+03 -2.58811e+05 6.40587e+02 -1.43408e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53935e+04 -8.80147e+04 1.22755e+06 2.96498e+02 8.89859e+01 Constr. rmsd 3.04652e-06 DD step 34618999 vol min/aver 0.326 load imb.: force 9.8% pme mesh/force 1.108 Step Time 34619000 69238.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34923e+03 2.44566e+04 1.80139e+04 1.71909e+02 3.45210e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62019e+04 -2.00046e+03 -2.59586e+05 5.95347e+02 -1.44346e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51506e+04 -8.91954e+04 1.22754e+06 2.95198e+02 2.00607e+02 Constr. rmsd 2.97636e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34619999 vol min/aver 0.324! load imb.: force 9.4% pme mesh/force 1.134 Step Time 34620000 69240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43728e+03 2.42395e+04 1.82579e+04 1.94742e+02 3.51756e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63525e+04 -2.43394e+03 -2.59003e+05 6.48179e+02 -1.43790e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53361e+04 -8.84535e+04 1.22753e+06 2.96191e+02 -2.92196e+02 Constr. rmsd 3.09782e-06 DD step 34620999 vol min/aver 0.336 load imb.: force 15.0% pme mesh/force 1.095 Step Time 34621000 69242.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37091e+03 2.44258e+04 1.81979e+04 2.03771e+02 3.42223e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60182e+04 -2.78844e+03 -2.58482e+05 5.56227e+02 -1.44075e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55175e+04 -8.85574e+04 1.22770e+06 2.97162e+02 -3.31710e+02 Constr. rmsd 3.03175e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34621999 vol min/aver 0.345! load imb.: force 10.3% pme mesh/force 1.133 Step Time 34622000 69244.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47892e+03 2.47114e+04 1.80516e+04 2.26351e+02 3.40663e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62399e+04 -2.21696e+03 -2.58736e+05 6.42803e+02 -1.43196e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49951e+04 -8.82006e+04 1.22769e+06 2.94365e+02 3.41089e+02 Constr. rmsd 2.99734e-06 DD step 34622999 vol min/aver 0.328 load imb.: force 11.0% pme mesh/force 1.115 Step Time 34623000 69246.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70695e+03 2.42117e+04 1.81265e+04 1.82525e+02 3.34042e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62314e+04 -1.80415e+03 -2.58932e+05 6.43481e+02 -1.43293e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51184e+04 -8.81748e+04 1.22770e+06 2.95025e+02 -2.31381e+02 Constr. rmsd 2.99162e-06 DD step 34623999 vol min/aver 0.321 load imb.: force 13.2% pme mesh/force 1.104 Step Time 34624000 69248.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53477e+03 2.39809e+04 1.81404e+04 1.99814e+02 3.47694e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60451e+04 -1.91597e+03 -2.58796e+05 6.06431e+02 -1.43728e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53009e+04 -8.84267e+04 1.22781e+06 2.96002e+02 1.39272e+02 Constr. rmsd 3.09703e-06 DD step 34624999 vol min/aver 0.306 load imb.: force 11.4% pme mesh/force 1.074 Step Time 34625000 69250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40681e+03 2.42532e+04 1.80435e+04 1.68318e+02 3.47761e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61091e+04 -2.48991e+03 -2.58886e+05 6.54363e+02 -1.44263e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57707e+04 -8.84922e+04 1.22796e+06 2.98517e+02 -2.62630e+02 Constr. rmsd 2.97149e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34625999 vol min/aver 0.309! load imb.: force 10.1% pme mesh/force 1.104 Step Time 34626000 69252.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59160e+03 2.46152e+04 1.80851e+04 2.12698e+02 3.48420e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60818e+04 -1.84323e+03 -2.59159e+05 5.93962e+02 -1.43337e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53478e+04 -8.79893e+04 1.22794e+06 2.96253e+02 2.93631e+00 Constr. rmsd 3.02065e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34626999 vol min/aver 0.302! load imb.: force 11.4% pme mesh/force 1.103 Step Time 34627000 69254.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49402e+03 2.42570e+04 1.81419e+04 1.72103e+02 3.35469e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59455e+04 -2.30037e+03 -2.58771e+05 6.24148e+02 -1.44082e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52559e+04 -8.88265e+04 1.22798e+06 2.95761e+02 2.47491e+02 Constr. rmsd 3.06072e-06 DD step 34627999 vol min/aver 0.287 load imb.: force 12.7% pme mesh/force 1.063 Step Time 34628000 69256.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60207e+03 2.46704e+04 1.81787e+04 1.99381e+02 3.48206e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60364e+04 -1.33950e+03 -2.60154e+05 5.96206e+02 -1.43728e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57306e+04 -8.79975e+04 1.22807e+06 2.98302e+02 1.35678e+02 Constr. rmsd 2.89882e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34628999 vol min/aver 0.280! load imb.: force 20.0% pme mesh/force 1.001 Step Time 34629000 69258.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66782e+03 2.43202e+04 1.81747e+04 2.11043e+02 3.57347e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60296e+04 -2.34583e+03 -2.58743e+05 6.14354e+02 -1.43497e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53114e+04 -8.81859e+04 1.22809e+06 2.96059e+02 3.69226e+01 Constr. rmsd 3.07513e-06 DD step 34629999 vol min/aver 0.324 load imb.: force 12.1% pme mesh/force 1.119 Step Time 34630000 69260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42138e+03 2.43691e+04 1.83666e+04 1.61426e+02 3.55205e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59714e+04 -1.78492e+03 -2.59586e+05 6.18374e+02 -1.43910e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55412e+04 -8.83689e+04 1.22817e+06 2.97289e+02 5.24911e+02 Constr. rmsd 3.07753e-06 DD step 34630999 vol min/aver 0.310 load imb.: force 24.9% pme mesh/force 0.992 Step Time 34631000 69262.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33134e+03 2.46499e+04 1.82846e+04 2.04491e+02 3.41919e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58696e+04 -2.61056e+03 -2.58122e+05 5.80728e+02 -1.43393e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50866e+04 -8.83063e+04 1.22832e+06 2.94855e+02 -2.01626e+02 Constr. rmsd 3.16862e-06 DD step 34631999 vol min/aver 0.318 load imb.: force 12.0% pme mesh/force 1.096 Step Time 34632000 69264.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57136e+03 2.44991e+04 1.82002e+04 1.64218e+02 3.50118e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59637e+04 -2.63452e+03 -2.58165e+05 5.98817e+02 -1.43301e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59356e+04 -8.73652e+04 1.22817e+06 2.99399e+02 -1.97153e+02 Constr. rmsd 3.05667e-06 DD step 34632999 vol min/aver 0.284 load imb.: force 12.0% pme mesh/force 1.092 Step Time 34633000 69266.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50256e+03 2.43728e+04 1.81939e+04 2.05606e+02 3.38612e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58620e+04 -2.21329e+03 -2.58808e+05 6.66007e+02 -1.43832e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56129e+04 -8.82193e+04 1.22818e+06 2.97672e+02 -9.41211e+01 Constr. rmsd 3.07113e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34633999 vol min/aver 0.276! load imb.: force 27.4% pme mesh/force 0.999 Step Time 34634000 69268.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56268e+03 2.41231e+04 1.80601e+04 2.19257e+02 3.45534e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57886e+04 -1.99871e+03 -2.59012e+05 6.01511e+02 -1.44200e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55709e+04 -8.86290e+04 1.22828e+06 2.97447e+02 -2.52635e+02 Constr. rmsd 3.08552e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34634999 vol min/aver 0.333! load imb.: force 15.4% pme mesh/force 1.061 Step Time 34635000 69270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58687e+03 2.42513e+04 1.80844e+04 1.96171e+02 3.42007e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58065e+04 -2.02380e+03 -2.59456e+05 6.12675e+02 -1.44522e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47972e+04 -8.97250e+04 1.22835e+06 2.93306e+02 -8.48184e+00 Constr. rmsd 2.99915e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34635999 vol min/aver 0.317! load imb.: force 18.6% pme mesh/force 1.010 Step Time 34636000 69272.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38696e+03 2.43844e+04 1.81037e+04 2.25447e+02 3.44645e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59557e+04 -2.31693e+03 -2.58769e+05 6.18535e+02 -1.43964e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56116e+04 -8.83527e+04 1.22833e+06 2.97665e+02 -3.58195e+02 Constr. rmsd 3.08305e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34636999 vol min/aver 0.325! load imb.: force 21.2% pme mesh/force 1.013 Step Time 34637000 69274.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45926e+03 2.45661e+04 1.81110e+04 1.86103e+02 3.55384e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61757e+04 -2.99448e+03 -2.57998e+05 6.52910e+02 -1.43287e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60972e+04 -8.71899e+04 1.22825e+06 3.00265e+02 4.71125e+01 Constr. rmsd 3.00323e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34637999 vol min/aver 0.311! load imb.: force 18.9% pme mesh/force 1.022 Step Time 34638000 69276.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67089e+03 2.38715e+04 1.80603e+04 1.70378e+02 3.50368e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59244e+04 -2.25372e+03 -2.58322e+05 6.07355e+02 -1.43767e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54177e+04 -8.83495e+04 1.22822e+06 2.96628e+02 -3.16114e+02 Constr. rmsd 3.06802e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34638999 vol min/aver 0.308! load imb.: force 12.3% pme mesh/force 1.073 Step Time 34639000 69278.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46817e+03 2.43301e+04 1.80970e+04 1.89966e+02 3.45253e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59041e+04 -2.45149e+03 -2.58369e+05 6.60049e+02 -1.43719e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53426e+04 -8.83761e+04 1.22812e+06 2.96225e+02 -4.65562e+02 Constr. rmsd 3.10372e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34639999 vol min/aver 0.285! load imb.: force 10.6% pme mesh/force 1.082 Step Time 34640000 69280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59249e+03 2.39594e+04 1.80024e+04 1.71993e+02 3.34849e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59349e+04 -1.29397e+03 -2.59569e+05 6.54398e+02 -1.44199e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49383e+04 -8.92611e+04 1.22830e+06 2.94061e+02 -2.94349e+01 Constr. rmsd 3.03242e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34640999 vol min/aver 0.268! load imb.: force 12.9% pme mesh/force 1.076 Step Time 34641000 69282.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66217e+03 2.40459e+04 1.79968e+04 2.15042e+02 3.44658e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59367e+04 -2.20053e+03 -2.58294e+05 6.15733e+02 -1.43575e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46793e+04 -8.88959e+04 1.22856e+06 2.92675e+02 -2.60468e+02 Constr. rmsd 2.87241e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34641999 vol min/aver 0.278! load imb.: force 23.2% pme mesh/force 0.986 Step Time 34642000 69284.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49242e+03 2.41445e+04 1.80835e+04 2.06680e+02 3.46117e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57663e+04 -2.56033e+03 -2.58669e+05 6.40884e+02 -1.44434e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47890e+04 -8.96449e+04 1.22853e+06 2.93262e+02 -8.70530e+01 Constr. rmsd 2.89495e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34642999 vol min/aver 0.305! load imb.: force 8.5% pme mesh/force 1.108 Step Time 34643000 69286.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32367e+03 2.41846e+04 1.80515e+04 2.10829e+02 3.54092e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58879e+04 -2.62112e+03 -2.58156e+05 6.43410e+02 -1.43935e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46969e+04 -8.92377e+04 1.22828e+06 2.92770e+02 3.92334e+01 Constr. rmsd 2.98819e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34643999 vol min/aver 0.292! load imb.: force 10.2% pme mesh/force 1.082 Step Time 34644000 69288.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58358e+03 2.41680e+04 1.80094e+04 1.87550e+02 3.28485e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58052e+04 -1.83781e+03 -2.59338e+05 6.45904e+02 -1.44491e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46748e+04 -8.98159e+04 1.22840e+06 2.92651e+02 -2.03684e+02 Constr. rmsd 3.07982e-06 DD step 34644999 vol min/aver 0.276 load imb.: force 14.7% pme mesh/force 1.060 Step Time 34645000 69290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41551e+03 2.44316e+04 1.79788e+04 1.73936e+02 3.41976e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57448e+04 -2.22166e+03 -2.58641e+05 6.10410e+02 -1.44088e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48768e+04 -8.92112e+04 1.22849e+06 2.93732e+02 -2.91325e+02 Constr. rmsd 3.06831e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34645999 vol min/aver 0.312! load imb.: force 18.0% pme mesh/force 1.042 Step Time 34646000 69292.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36930e+03 2.41314e+04 1.80493e+04 1.90776e+02 3.35599e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58735e+04 -1.98150e+03 -2.59244e+05 6.22065e+02 -1.44633e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53194e+04 -8.93135e+04 1.22863e+06 2.96101e+02 -5.57371e+02 Constr. rmsd 3.03978e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34646999 vol min/aver 0.364! load imb.: force 19.3% pme mesh/force 1.004 Step Time 34647000 69294.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49693e+03 2.44040e+04 1.78871e+04 1.97588e+02 3.42146e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58898e+04 -1.45135e+03 -2.60112e+05 6.23415e+02 -1.44643e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53592e+04 -8.92837e+04 1.22872e+06 2.96314e+02 -7.50899e+01 Constr. rmsd 2.99769e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34647999 vol min/aver 0.333! load imb.: force 19.7% pme mesh/force 0.989 Step Time 34648000 69296.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50366e+03 2.42363e+04 1.79702e+04 1.70977e+02 3.45320e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59295e+04 -2.31193e+03 -2.59188e+05 6.19456e+02 -1.44617e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59745e+04 -8.86426e+04 1.22873e+06 2.99608e+02 -1.16168e+02 Constr. rmsd 3.19827e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34648999 vol min/aver 0.298! load imb.: force 17.6% pme mesh/force 0.999 Step Time 34649000 69298.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65908e+03 2.42266e+04 1.80681e+04 2.01079e+02 3.46157e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59121e+04 -2.28487e+03 -2.59114e+05 6.15378e+02 -1.44255e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53160e+04 -8.89393e+04 1.22886e+06 2.96083e+02 -8.14203e+01 Constr. rmsd 3.02814e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34649999 vol min/aver 0.264! load imb.: force 24.5% pme mesh/force 0.991 Step Time 34650000 69300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66829e+03 2.42074e+04 1.80839e+04 1.77572e+02 3.43982e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60204e+04 -1.72630e+03 -2.59598e+05 6.13352e+02 -1.44113e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49994e+04 -8.91140e+04 1.22893e+06 2.94389e+02 3.40563e+02 Constr. rmsd 2.99561e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34650999 vol min/aver 0.258! load imb.: force 20.3% pme mesh/force 1.011 Step Time 34651000 69302.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43392e+03 2.43185e+04 1.81478e+04 1.55734e+02 3.42262e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58765e+04 -2.38700e+03 -2.58290e+05 6.48263e+02 -1.43674e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56088e+04 -8.80648e+04 1.22902e+06 2.97650e+02 1.86909e+02 Constr. rmsd 2.97178e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34651999 vol min/aver 0.299! load imb.: force 12.6% pme mesh/force 1.069 Step Time 34652000 69304.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52163e+03 2.43482e+04 1.80167e+04 1.79761e+02 3.54569e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62352e+04 -1.95377e+03 -2.59720e+05 6.06061e+02 -1.44221e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48360e+04 -8.93845e+04 1.22912e+06 2.93514e+02 1.29246e+02 Constr. rmsd 2.84520e-06 DD step 34652999 vol min/aver 0.316 load imb.: force 11.4% pme mesh/force 1.085 Step Time 34653000 69306.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41621e+03 2.43756e+04 1.77897e+04 1.80496e+02 3.41610e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59027e+04 -2.38546e+03 -2.58728e+05 6.93720e+02 -1.44338e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50456e+04 -8.92928e+04 1.22892e+06 2.94636e+02 -2.04811e+02 Constr. rmsd 2.97823e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34653999 vol min/aver 0.321! load imb.: force 19.5% pme mesh/force 1.024 Step Time 34654000 69308.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57035e+03 2.41229e+04 1.79843e+04 1.50657e+02 3.43171e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59355e+04 -2.02195e+03 -2.60183e+05 6.44443e+02 -1.45365e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.37415e+04 -9.16237e+04 1.22914e+06 2.87655e+02 5.93727e+01 Constr. rmsd 2.86377e-06 DD step 34654999 vol min/aver 0.326 load imb.: force 17.0% pme mesh/force 1.061 Step Time 34655000 69310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58774e+03 2.39526e+04 1.83111e+04 1.87957e+02 3.53966e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61810e+04 -2.12611e+03 -2.60180e+05 6.44988e+02 -1.44901e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48561e+04 -9.00452e+04 1.22918e+06 2.93622e+02 3.09871e+02 Constr. rmsd 2.94697e-06 DD step 34655999 vol min/aver 0.317 load imb.: force 18.2% pme mesh/force 1.028 Step Time 34656000 69312.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51689e+03 2.42932e+04 1.80547e+04 1.97194e+02 3.46034e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63984e+04 -2.12446e+03 -2.59101e+05 6.23293e+02 -1.43682e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55004e+04 -8.81813e+04 1.22908e+06 2.97070e+02 5.43222e+01 Constr. rmsd 3.00437e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34656999 vol min/aver 0.348! load imb.: force 13.2% pme mesh/force 1.036 Step Time 34657000 69314.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60128e+03 2.46159e+04 1.80403e+04 1.97952e+02 3.47692e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62286e+04 -1.89800e+03 -2.59483e+05 6.67751e+02 -1.43552e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55815e+04 -8.79710e+04 1.22902e+06 2.97504e+02 -5.00016e+02 Constr. rmsd 3.05444e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34657999 vol min/aver 0.343! load imb.: force 12.0% pme mesh/force 1.110 Step Time 34658000 69316.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53726e+03 2.41582e+04 1.80718e+04 1.79973e+02 3.33862e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62012e+04 -1.67809e+03 -2.59551e+05 6.48022e+02 -1.44095e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59658e+04 -8.81287e+04 1.22919e+06 2.99561e+02 -1.60037e+02 Constr. rmsd 3.01113e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34658999 vol min/aver 0.305! load imb.: force 13.2% pme mesh/force 1.083 Step Time 34659000 69318.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62735e+03 2.43100e+04 1.81453e+04 1.74132e+02 3.36874e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60211e+04 -1.93641e+03 -2.58949e+05 6.49443e+02 -1.43590e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52435e+04 -8.83460e+04 1.22915e+06 2.95695e+02 -4.58420e+01 Constr. rmsd 2.94915e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34659999 vol min/aver 0.328! load imb.: force 9.9% pme mesh/force 1.051 Step Time 34660000 69320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62183e+03 2.39533e+04 1.79589e+04 2.29404e+02 3.40586e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60298e+04 -2.63371e+03 -2.59552e+05 6.28178e+02 -1.45358e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50920e+04 -9.02662e+04 1.22922e+06 2.94884e+02 -8.06972e+01 Constr. rmsd 2.98085e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34660999 vol min/aver 0.302! load imb.: force 12.0% pme mesh/force 1.069 Step Time 34661000 69322.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61153e+03 2.42567e+04 1.80719e+04 1.36079e+02 3.39992e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60363e+04 -2.47405e+03 -2.58805e+05 6.10839e+02 -1.44156e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56616e+04 -8.84939e+04 1.22921e+06 2.97933e+02 -4.80898e+02 Constr. rmsd 3.02671e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34661999 vol min/aver 0.330! load imb.: force 11.6% pme mesh/force 1.112 Step Time 34662000 69324.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45959e+03 2.41786e+04 1.81976e+04 1.93999e+02 3.40400e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58249e+04 -2.13296e+03 -2.58452e+05 6.31218e+02 -1.43695e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56304e+04 -8.80643e+04 1.22923e+06 2.97766e+02 -3.37115e+02 Constr. rmsd 3.02976e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34662999 vol min/aver 0.343! load imb.: force 11.6% pme mesh/force 1.080 Step Time 34663000 69326.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50749e+03 2.43031e+04 1.79525e+04 1.57281e+02 3.24890e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61253e+04 -1.65343e+03 -2.59794e+05 6.51020e+02 -1.44502e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54419e+04 -8.90602e+04 1.22933e+06 2.96757e+02 -4.94452e+02 Constr. rmsd 3.06183e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34663999 vol min/aver 0.315! load imb.: force 9.7% pme mesh/force 1.098 Step Time 34664000 69328.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45097e+03 2.45666e+04 1.79130e+04 1.85924e+02 3.36366e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62671e+04 -2.05615e+03 -2.59290e+05 6.46082e+02 -1.43953e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47601e+04 -8.91928e+04 1.22934e+06 2.93107e+02 -3.57938e+02 Constr. rmsd 2.96978e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34664999 vol min/aver 0.360! load imb.: force 10.2% pme mesh/force 1.107 Step Time 34665000 69330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63859e+03 2.41490e+04 1.80801e+04 1.95702e+02 3.40969e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61794e+04 -2.05155e+03 -2.59366e+05 5.92540e+02 -1.44173e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47794e+04 -8.93934e+04 1.22940e+06 2.93211e+02 -4.69546e+02 Constr. rmsd 2.95494e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34665999 vol min/aver 0.323! load imb.: force 9.6% pme mesh/force 1.085 Step Time 34666000 69332.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56977e+03 2.42146e+04 1.80622e+04 1.81237e+02 3.37789e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62863e+04 -2.33477e+03 -2.58885e+05 6.49388e+02 -1.43878e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56036e+04 -8.82747e+04 1.22931e+06 2.97623e+02 -8.20952e+02 Constr. rmsd 2.99207e-06 DD step 34666999 vol min/aver 0.322 load imb.: force 8.8% pme mesh/force 1.104 Step Time 34667000 69334.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53182e+03 2.45458e+04 1.80214e+04 2.10690e+02 3.31415e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58902e+04 -2.40773e+03 -2.58383e+05 6.45852e+02 -1.43631e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45708e+04 -8.90597e+04 1.22926e+06 2.92095e+02 -6.05515e+02 Constr. rmsd 2.83812e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34667999 vol min/aver 0.302! load imb.: force 11.0% pme mesh/force 1.186 Step Time 34668000 69336.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60959e+03 2.45244e+04 1.81975e+04 1.86972e+02 3.49725e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60516e+04 -2.00934e+03 -2.58655e+05 6.30244e+02 -1.42967e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52057e+04 -8.77613e+04 1.22931e+06 2.95492e+02 -2.11013e+02 Constr. rmsd 2.93889e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34668999 vol min/aver 0.269! load imb.: force 8.9% pme mesh/force 1.219 Step Time 34669000 69338.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.20232e+03 2.43837e+04 1.80040e+04 2.23533e+02 3.40526e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60305e+04 -1.73787e+03 -2.59270e+05 6.29000e+02 -1.44129e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49908e+04 -8.91384e+04 1.22936e+06 2.94342e+02 -1.29584e+02 Constr. rmsd 2.84160e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34669999 vol min/aver 0.270! load imb.: force 12.7% pme mesh/force 1.173 Step Time 34670000 69340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32717e+03 2.43309e+04 1.81031e+04 2.14910e+02 3.53218e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59626e+04 -1.99252e+03 -2.59024e+05 6.27424e+02 -1.43918e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47378e+04 -8.91806e+04 1.22946e+06 2.92988e+02 5.21153e+02 Constr. rmsd 2.82469e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34670999 vol min/aver 0.280! load imb.: force 9.5% pme mesh/force 1.187 Step Time 34671000 69342.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34735e+03 2.44846e+04 1.80646e+04 1.78995e+02 3.47409e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57439e+04 -1.86646e+03 -2.58930e+05 6.63529e+02 -1.43839e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55064e+04 -8.83327e+04 1.22956e+06 2.97102e+02 4.85378e+02 Constr. rmsd 3.03584e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34671999 vol min/aver 0.297! load imb.: force 20.4% pme mesh/force 1.198 Step Time 34672000 69344.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64788e+03 2.42176e+04 1.79916e+04 1.90517e+02 3.52252e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61459e+04 -1.80731e+03 -2.59375e+05 6.05521e+02 -1.43860e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51718e+04 -8.86884e+04 1.22953e+06 2.95311e+02 2.77915e+01 Constr. rmsd 3.05079e-06 DD step 34672999 vol min/aver 0.287 load imb.: force 12.2% pme mesh/force 1.254 Step Time 34673000 69346.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37668e+03 2.41631e+04 1.82467e+04 2.32076e+02 3.47876e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61992e+04 -1.98272e+03 -2.59005e+05 6.37990e+02 -1.43653e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58229e+04 -8.78300e+04 1.22968e+06 2.98796e+02 -2.21939e+02 Constr. rmsd 3.17028e-06 DD step 34673999 vol min/aver 0.268 load imb.: force 12.1% pme mesh/force 1.194 Step Time 34674000 69348.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46305e+03 2.46316e+04 1.80271e+04 2.12929e+02 3.44880e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61927e+04 -2.34037e+03 -2.58980e+05 6.50777e+02 -1.43694e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51344e+04 -8.85593e+04 1.22995e+06 2.95111e+02 7.02172e+01 Constr. rmsd 2.99177e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34674999 vol min/aver 0.270! load imb.: force 10.6% pme mesh/force 1.202 Step Time 34675000 69350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45246e+03 2.42053e+04 1.81238e+04 1.76018e+02 3.38174e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60805e+04 -1.62708e+03 -2.59808e+05 5.83078e+02 -1.44432e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43106e+04 -9.01215e+04 1.22996e+06 2.90702e+02 4.66696e+02 Constr. rmsd 2.94088e-06 DD step 34675999 vol min/aver 0.328 load imb.: force 20.1% pme mesh/force 1.003 Step Time 34676000 69352.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46296e+03 2.41844e+04 1.79588e+04 2.15124e+02 3.37542e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60426e+04 -1.85944e+03 -2.59623e+05 6.00716e+02 -1.44642e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48409e+04 -8.98011e+04 1.22991e+06 2.93540e+02 -4.75547e+01 Constr. rmsd 3.09142e-06 DD step 34676999 vol min/aver 0.282 load imb.: force 15.6% pme mesh/force 1.058 Step Time 34677000 69354.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54735e+03 2.41402e+04 1.80563e+04 1.96778e+02 3.51838e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59473e+04 -2.00575e+03 -2.59068e+05 6.17736e+02 -1.44049e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47007e+04 -8.93487e+04 1.22989e+06 2.92790e+02 1.93122e+02 Constr. rmsd 3.00927e-06 DD step 34677999 vol min/aver 0.257 load imb.: force 11.8% pme mesh/force 1.121 Step Time 34678000 69356.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27582e+03 2.44410e+04 1.81047e+04 1.80648e+02 3.43254e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56369e+04 -2.20387e+03 -2.58985e+05 6.33007e+02 -1.44484e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60029e+04 -8.84815e+04 1.22990e+06 2.99760e+02 -2.14815e+02 Constr. rmsd 2.99102e-06 DD step 34678999 vol min/aver 0.262 load imb.: force 12.8% pme mesh/force 1.127 Step Time 34679000 69358.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56837e+03 2.46795e+04 1.81466e+04 1.86191e+02 3.45667e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60318e+04 -1.22012e+03 -2.59396e+05 6.68939e+02 -1.42878e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55685e+04 -8.73091e+04 1.23002e+06 2.97434e+02 1.13950e+02 Constr. rmsd 3.08382e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34679999 vol min/aver 0.280! load imb.: force 11.2% pme mesh/force 1.080 Step Time 34680000 69360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55697e+03 2.41654e+04 1.81088e+04 2.27340e+02 3.39496e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59768e+04 -2.18298e+03 -2.58823e+05 6.02406e+02 -1.43973e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51282e+04 -8.88453e+04 1.23010e+06 2.95078e+02 -3.30265e+02 Constr. rmsd 3.11569e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34680999 vol min/aver 0.274! load imb.: force 10.8% pme mesh/force 1.074 Step Time 34681000 69362.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57236e+03 2.43543e+04 1.81035e+04 1.59353e+02 3.44614e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60576e+04 -2.67709e+03 -2.58462e+05 6.26881e+02 -1.43819e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54113e+04 -8.84076e+04 1.23011e+06 2.96593e+02 -4.97217e+01 Constr. rmsd 3.01477e-06 DD step 34681999 vol min/aver 0.289 load imb.: force 10.4% pme mesh/force 1.128 Step Time 34682000 69364.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34874e+03 2.45985e+04 1.81171e+04 1.89741e+02 3.47181e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60181e+04 -1.64091e+03 -2.59962e+05 6.19585e+02 -1.44240e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48311e+04 -8.94086e+04 1.23005e+06 2.93488e+02 3.67577e+02 Constr. rmsd 3.21862e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34682999 vol min/aver 0.319! load imb.: force 20.6% pme mesh/force 1.053 Step Time 34683000 69366.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52973e+03 2.43404e+04 1.80435e+04 1.67648e+02 3.52942e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60722e+04 -2.11318e+03 -2.59110e+05 6.58512e+02 -1.43882e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59279e+04 -8.79539e+04 1.22996e+06 2.99358e+02 1.86984e+02 Constr. rmsd 3.08944e-06 DD step 34683999 vol min/aver 0.279 load imb.: force 14.8% pme mesh/force 1.132 Step Time 34684000 69368.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43035e+03 2.38167e+04 1.81539e+04 1.79293e+02 3.45875e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60223e+04 -2.23974e+03 -2.59409e+05 5.81776e+02 -1.45005e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50998e+04 -8.99057e+04 1.23003e+06 2.94926e+02 3.72984e+02 Constr. rmsd 3.02381e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34684999 vol min/aver 0.226! load imb.: force 19.5% pme mesh/force 1.042 Step Time 34685000 69370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56419e+03 2.44706e+04 1.80710e+04 1.80964e+02 3.31227e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59111e+04 -2.25615e+03 -2.59484e+05 5.97062e+02 -1.44633e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50882e+04 -8.95444e+04 1.23023e+06 2.94864e+02 -1.24176e+02 Constr. rmsd 2.92608e-06 DD step 34685999 vol min/aver 0.329 load imb.: force 24.0% pme mesh/force 0.993 Step Time 34686000 69372.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52382e+03 2.36981e+04 1.80989e+04 1.68170e+02 3.44200e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61434e+04 -1.58838e+03 -2.60027e+05 6.04744e+02 -1.44936e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52362e+04 -8.97003e+04 1.23019e+06 2.95656e+02 1.54473e+02 Constr. rmsd 2.91883e-06 DD step 34686999 vol min/aver 0.318 load imb.: force 16.2% pme mesh/force 1.012 Step Time 34687000 69374.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36734e+03 2.43087e+04 1.81791e+04 1.96732e+02 3.53865e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59182e+04 -2.04262e+03 -2.58974e+05 5.89433e+02 -1.43919e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46808e+04 -8.92378e+04 1.23026e+06 2.92683e+02 3.68784e+02 Constr. rmsd 3.11093e-06 DD step 34687999 vol min/aver 0.346 load imb.: force 20.4% pme mesh/force 1.011 Step Time 34688000 69376.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49966e+03 2.41955e+04 1.81557e+04 1.70584e+02 3.46616e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59709e+04 -2.61778e+03 -2.59063e+05 5.69640e+02 -1.44652e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52985e+04 -8.93539e+04 1.23035e+06 2.95990e+02 -5.28949e+02 Constr. rmsd 3.04583e-06 DD step 34688999 vol min/aver 0.377 load imb.: force 25.5% pme mesh/force 0.995 Step Time 34689000 69378.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42386e+03 2.38079e+04 1.81088e+04 1.84017e+02 3.44216e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61427e+04 -1.97959e+03 -2.59539e+05 5.86457e+02 -1.44823e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54512e+04 -8.93714e+04 1.23047e+06 2.96807e+02 5.84253e+02 Constr. rmsd 3.09124e-06 DD step 34689999 vol min/aver 0.323 load imb.: force 14.6% pme mesh/force 1.034 Step Time 34690000 69380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69626e+03 2.44995e+04 1.81623e+04 1.84972e+02 3.44838e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58719e+04 -2.36588e+03 -2.58906e+05 5.80605e+02 -1.43828e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52294e+04 -8.85983e+04 1.23039e+06 2.95619e+02 8.64236e+01 Constr. rmsd 3.02805e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34690999 vol min/aver 0.336! load imb.: force 26.2% pme mesh/force 0.988 Step Time 34691000 69382.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.73427e+03 2.45536e+04 1.81264e+04 1.75719e+02 3.34737e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58851e+04 -1.91899e+03 -2.59561e+05 6.37423e+02 -1.44020e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57534e+04 -8.82666e+04 1.23035e+06 2.98424e+02 -1.10485e+02 Constr. rmsd 2.98577e-06 DD step 34691999 vol min/aver 0.323 load imb.: force 20.9% pme mesh/force 1.024 Step Time 34692000 69384.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50464e+03 2.44392e+04 1.82444e+04 2.20982e+02 3.62413e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60108e+04 -2.43674e+03 -2.57936e+05 6.12442e+02 -1.42716e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55657e+04 -8.71499e+04 1.23036e+06 2.97420e+02 -2.94886e+01 Constr. rmsd 3.01139e-06 DD step 34692999 vol min/aver 0.353 load imb.: force 13.1% pme mesh/force 1.092 Step Time 34693000 69386.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52834e+03 2.47823e+04 1.81904e+04 2.00399e+02 3.62524e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62203e+04 -2.20831e+03 -2.59206e+05 5.88842e+02 -1.43278e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54545e+04 -8.78240e+04 1.23057e+06 2.96824e+02 1.00407e+02 Constr. rmsd 3.03413e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34693999 vol min/aver 0.356! load imb.: force 17.5% pme mesh/force 0.999 Step Time 34694000 69388.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55012e+03 2.50088e+04 1.80972e+04 1.77144e+02 3.44228e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58215e+04 -2.39100e+03 -2.58316e+05 6.37178e+02 -1.42973e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57077e+04 -8.72652e+04 1.23047e+06 2.98180e+02 -1.84443e+02 Constr. rmsd 2.90490e-06 DD step 34694999 vol min/aver 0.343 load imb.: force 23.6% pme mesh/force 1.020 Step Time 34695000 69390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47724e+03 2.41966e+04 1.81543e+04 1.68248e+02 3.38935e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59354e+04 -2.15101e+03 -2.59007e+05 6.04518e+02 -1.44233e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56193e+04 -8.86135e+04 1.23046e+06 2.97706e+02 1.79156e+02 Constr. rmsd 3.07681e-06 DD step 34695999 vol min/aver 0.346 load imb.: force 17.8% pme mesh/force 1.047 Step Time 34696000 69392.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53825e+03 2.45109e+04 1.81615e+04 1.71727e+02 3.40172e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58086e+04 -2.27226e+03 -2.59077e+05 6.04914e+02 -1.44151e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53142e+04 -8.88370e+04 1.23080e+06 2.96073e+02 8.20396e+01 Constr. rmsd 3.00045e-06 DD step 34696999 vol min/aver 0.360 load imb.: force 10.9% pme mesh/force 1.080 Step Time 34697000 69394.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44691e+03 2.43013e+04 1.80096e+04 2.01568e+02 3.33770e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59397e+04 -2.50819e+03 -2.58690e+05 6.00164e+02 -1.44361e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56806e+04 -8.86805e+04 1.23074e+06 2.98035e+02 2.60350e+01 Constr. rmsd 3.09973e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34697999 vol min/aver 0.346! load imb.: force 22.9% pme mesh/force 1.030 Step Time 34698000 69396.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54297e+03 2.45380e+04 1.82985e+04 1.79751e+02 3.52042e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59633e+04 -2.01603e+03 -2.60010e+05 6.02621e+02 -1.44380e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53291e+04 -8.90513e+04 1.23084e+06 2.96153e+02 3.19116e+01 Constr. rmsd 3.04931e-06 DD step 34698999 vol min/aver 0.329 load imb.: force 21.6% pme mesh/force 0.991 Step Time 34699000 69398.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49508e+03 2.42950e+04 1.82947e+04 1.62378e+02 3.44549e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60432e+04 -1.80639e+03 -2.59952e+05 6.00795e+02 -1.44422e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56285e+04 -8.87932e+04 1.23079e+06 2.97755e+02 -7.47598e+01 Constr. rmsd 3.05909e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34699999 vol min/aver 0.309! load imb.: force 17.0% pme mesh/force 1.009 Step Time 34700000 69400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57428e+03 2.43881e+04 1.80156e+04 1.48981e+02 3.39987e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59710e+04 -2.32046e+03 -2.58763e+05 5.93516e+02 -1.43992e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44050e+04 -8.95866e+04 1.23075e+06 2.91207e+02 -2.04242e+02 Constr. rmsd 3.03178e-06 DD step 34700999 vol min/aver 0.314 load imb.: force 13.6% pme mesh/force 1.094 Step Time 34701000 69402.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40479e+03 2.44779e+04 1.82226e+04 1.69488e+02 3.47229e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60235e+04 -1.85362e+03 -2.59492e+05 5.98861e+02 -1.43976e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47671e+04 -8.92087e+04 1.23074e+06 2.93145e+02 5.05444e+01 Constr. rmsd 2.96808e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34701999 vol min/aver 0.324! load imb.: force 23.9% pme mesh/force 1.003 Step Time 34702000 69404.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53021e+03 2.44965e+04 1.83319e+04 1.79912e+02 3.50683e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60175e+04 -2.17378e+03 -2.59722e+05 6.60912e+02 -1.44172e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48660e+04 -8.93058e+04 1.23081e+06 2.93674e+02 2.13977e+02 Constr. rmsd 3.03838e-06 DD step 34702999 vol min/aver 0.328 load imb.: force 11.3% pme mesh/force 1.193 Step Time 34703000 69406.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40994e+03 2.43194e+04 1.81431e+04 2.23279e+02 3.47368e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58799e+04 -1.75971e+03 -2.59378e+05 6.30201e+02 -1.44058e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52228e+04 -8.88354e+04 1.23086e+06 2.95584e+02 3.85912e+02 Constr. rmsd 3.01795e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34703999 vol min/aver 0.319! load imb.: force 16.6% pme mesh/force 1.014 Step Time 34704000 69408.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44350e+03 2.44480e+04 1.82694e+04 1.77763e+02 3.50028e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59107e+04 -1.89926e+03 -2.58858e+05 5.89738e+02 -1.43418e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54836e+04 -8.79347e+04 1.23093e+06 2.96980e+02 8.34469e+01 Constr. rmsd 2.93717e-06 DD step 34704999 vol min/aver 0.298 load imb.: force 24.5% pme mesh/force 0.997 Step Time 34705000 69410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41571e+03 2.44303e+04 1.81168e+04 1.87165e+02 3.39594e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57735e+04 -1.74884e+03 -2.59279e+05 6.11506e+02 -1.44096e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52410e+04 -8.88555e+04 1.23085e+06 2.95682e+02 -1.45107e+02 Constr. rmsd 3.06696e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34705999 vol min/aver 0.320! load imb.: force 10.5% pme mesh/force 1.059 Step Time 34706000 69412.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69017e+03 2.44324e+04 1.82584e+04 1.96805e+02 3.49091e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58876e+04 -2.66360e+03 -2.58292e+05 6.06101e+02 -1.43393e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56197e+04 -8.77732e+04 1.23094e+06 2.97708e+02 7.52158e+01 Constr. rmsd 2.98355e-06 DD step 34706999 vol min/aver 0.288 load imb.: force 30.4% pme mesh/force 1.008 Step Time 34707000 69414.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51663e+03 2.43184e+04 1.81630e+04 1.84999e+02 3.40832e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59738e+04 -1.96418e+03 -2.59091e+05 6.40953e+02 -1.43849e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56790e+04 -8.81704e+04 1.23110e+06 2.98026e+02 -5.16298e+00 Constr. rmsd 3.01530e-06 DD step 34707999 vol min/aver 0.312 load imb.: force 13.6% pme mesh/force 1.108 Step Time 34708000 69416.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65399e+03 2.42982e+04 1.80581e+04 1.77843e+02 3.35923e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62123e+04 -2.27275e+03 -2.58810e+05 6.48189e+02 -1.43674e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58000e+04 -8.78745e+04 1.23097e+06 2.98674e+02 -2.48253e+01 Constr. rmsd 3.03427e-06 DD step 34708999 vol min/aver 0.317 load imb.: force 9.9% pme mesh/force 1.112 Step Time 34709000 69418.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33323e+03 2.47521e+04 1.81352e+04 1.71244e+02 3.27408e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56520e+04 -2.84999e+03 -2.58229e+05 6.45091e+02 -1.44116e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52920e+04 -8.88243e+04 1.23095e+06 2.95955e+02 -4.68460e+02 Constr. rmsd 3.00332e-06 DD step 34709999 vol min/aver 0.314 load imb.: force 17.6% pme mesh/force 1.027 Step Time 34710000 69420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61064e+03 2.43720e+04 1.81207e+04 1.72677e+02 3.33819e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57286e+04 -1.81814e+03 -2.59337e+05 6.19908e+02 -1.44192e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47113e+04 -8.94810e+04 1.23084e+06 2.92846e+02 -6.61481e+02 Constr. rmsd 2.97123e-06 DD step 34710999 vol min/aver 0.316 load imb.: force 10.1% pme mesh/force 1.082 Step Time 34711000 69422.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63725e+03 2.47176e+04 1.80982e+04 1.86388e+02 3.45271e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60446e+04 -2.29123e+03 -2.58867e+05 6.48255e+02 -1.43374e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50208e+04 -8.83528e+04 1.23093e+06 2.94503e+02 -4.84071e+02 Constr. rmsd 3.00816e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34711999 vol min/aver 0.303! load imb.: force 19.8% pme mesh/force 0.991 Step Time 34712000 69424.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69059e+03 2.45520e+04 1.81479e+04 2.11158e+02 3.56802e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61529e+04 -1.63198e+03 -2.59449e+05 6.67770e+02 -1.43091e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53644e+04 -8.77265e+04 1.23124e+06 2.96342e+02 6.37535e+01 Constr. rmsd 3.05052e-06 DD step 34712999 vol min/aver 0.333 load imb.: force 10.2% pme mesh/force 1.080 Step Time 34713000 69426.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53380e+03 2.46973e+04 1.80541e+04 2.13521e+02 3.40090e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61504e+04 -1.83274e+03 -2.59777e+05 6.01563e+02 -1.43958e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58684e+04 -8.80901e+04 1.23141e+06 2.99040e+02 2.39069e+02 Constr. rmsd 2.97451e-06 DD step 34713999 vol min/aver 0.363 load imb.: force 18.1% pme mesh/force 1.097 Step Time 34714000 69428.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47673e+03 2.42796e+04 1.80592e+04 2.03358e+02 3.50102e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60385e+04 -2.72338e+03 -2.58565e+05 6.10770e+02 -1.44119e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53171e+04 -8.88018e+04 1.23137e+06 2.96089e+02 5.07738e+01 Constr. rmsd 2.97613e-06 DD step 34714999 vol min/aver 0.310 load imb.: force 11.3% pme mesh/force 1.063 Step Time 34715000 69430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49443e+03 2.42749e+04 1.82821e+04 2.04405e+02 3.56345e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61961e+04 -2.44998e+03 -2.58661e+05 6.09932e+02 -1.43485e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54178e+04 -8.80677e+04 1.23127e+06 2.96628e+02 7.52679e+01 Constr. rmsd 3.04962e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34715999 vol min/aver 0.334! load imb.: force 22.7% pme mesh/force 0.997 Step Time 34716000 69432.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69567e+03 2.45310e+04 1.82005e+04 1.80430e+02 3.48558e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60631e+04 -2.49106e+03 -2.58685e+05 6.34321e+02 -1.43386e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58821e+04 -8.75036e+04 1.23143e+06 2.99113e+02 -7.72809e+01 Constr. rmsd 3.03177e-06 DD step 34716999 vol min/aver 0.382 load imb.: force 16.5% pme mesh/force 1.045 Step Time 34717000 69434.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62966e+03 2.41637e+04 1.83253e+04 1.76441e+02 3.51233e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59564e+04 -1.67038e+03 -2.59750e+05 5.99349e+02 -1.44058e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60207e+04 -8.80370e+04 1.23154e+06 2.99855e+02 1.41312e+02 Constr. rmsd 3.02526e-06 DD step 34717999 vol min/aver 0.366 load imb.: force 16.9% pme mesh/force 1.049 Step Time 34718000 69436.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67317e+03 2.43484e+04 1.81613e+04 1.78552e+02 3.48764e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60473e+04 -2.43797e+03 -2.59057e+05 6.53291e+02 -1.43946e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48028e+04 -8.91427e+04 1.23157e+06 2.93336e+02 -7.73602e+01 Constr. rmsd 2.95743e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34718999 vol min/aver 0.316! load imb.: force 22.1% pme mesh/force 1.004 Step Time 34719000 69438.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59704e+03 2.40933e+04 1.80135e+04 1.80100e+02 3.38197e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60842e+04 -2.17854e+03 -2.59493e+05 6.16336e+02 -1.44705e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50288e+04 -8.96757e+04 1.23150e+06 2.94546e+02 -1.62496e+01 Constr. rmsd 3.03000e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34719999 vol min/aver 0.323! load imb.: force 25.5% pme mesh/force 0.986 Step Time 34720000 69440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58176e+03 2.43415e+04 1.82363e+04 1.82927e+02 3.39365e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58007e+04 -1.36564e+03 -2.60410e+05 6.30219e+02 -1.44608e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58902e+04 -8.87180e+04 1.23157e+06 2.99157e+02 4.51269e+02 Constr. rmsd 3.06319e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34720999 vol min/aver 0.342! load imb.: force 23.5% pme mesh/force 0.993 Step Time 34721000 69442.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54853e+03 2.46914e+04 1.81587e+04 2.25230e+02 3.40105e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56900e+04 -2.42925e+03 -2.58969e+05 6.26240e+02 -1.44057e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51529e+04 -8.89042e+04 1.23148e+06 2.95210e+02 -3.24171e+02 Constr. rmsd 2.94314e-06 DD step 34721999 vol min/aver 0.355 load imb.: force 13.3% pme mesh/force 1.085 Step Time 34722000 69444.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29017e+03 2.41843e+04 1.81611e+04 1.87600e+02 3.50132e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57937e+04 -2.00514e+03 -2.59303e+05 6.18955e+02 -1.44571e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60792e+04 -8.84919e+04 1.23170e+06 3.00168e+02 -3.13253e+01 Constr. rmsd 2.96631e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34722999 vol min/aver 0.341! load imb.: force 15.6% pme mesh/force 1.072 Step Time 34723000 69446.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69875e+03 2.41624e+04 1.80892e+04 1.92622e+02 3.44314e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59757e+04 -2.28638e+03 -2.58973e+05 6.19870e+02 -1.44077e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54246e+04 -8.86528e+04 1.23156e+06 2.96664e+02 8.44687e+01 Constr. rmsd 3.00965e-06 DD step 34723999 vol min/aver 0.377 load imb.: force 19.0% pme mesh/force 1.036 Step Time 34724000 69448.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34518e+03 2.45122e+04 1.80598e+04 1.53810e+02 3.46481e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57869e+04 -1.71153e+03 -2.59628e+05 5.91605e+02 -1.44425e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58671e+04 -8.85578e+04 1.23164e+06 2.99033e+02 3.77665e+02 Constr. rmsd 3.07905e-06 DD step 34724999 vol min/aver 0.307 load imb.: force 21.0% pme mesh/force 0.997 Step Time 34725000 69450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46092e+03 2.46417e+04 1.82057e+04 1.99009e+02 3.43599e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57379e+04 -1.67145e+03 -2.59153e+05 6.10221e+02 -1.43533e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54567e+04 -8.80762e+04 1.23156e+06 2.96836e+02 -1.61396e+02 Constr. rmsd 2.95777e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34725999 vol min/aver 0.303! load imb.: force 29.3% pme mesh/force 0.976 Step Time 34726000 69452.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38630e+03 2.41125e+04 1.82605e+04 1.62089e+02 3.48875e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58066e+04 -2.21771e+03 -2.58539e+05 6.13479e+02 -1.43926e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53823e+04 -8.85438e+04 1.23159e+06 2.96438e+02 -1.97413e+02 Constr. rmsd 2.99434e-06 DD step 34726999 vol min/aver 0.322 load imb.: force 10.8% pme mesh/force 1.152 Step Time 34727000 69454.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61382e+03 2.45011e+04 1.82573e+04 1.80731e+02 3.48748e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59179e+04 -1.75083e+03 -2.60274e+05 6.50278e+02 -1.44416e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46519e+04 -8.97641e+04 1.23169e+06 2.92529e+02 -3.80197e+02 Constr. rmsd 2.94918e-06 DD step 34727999 vol min/aver 0.337 load imb.: force 13.8% pme mesh/force 1.097 Step Time 34728000 69456.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52224e+03 2.42462e+04 1.80107e+04 1.95694e+02 3.36870e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58119e+04 -1.20398e+03 -2.59873e+05 5.86729e+02 -1.44335e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49358e+04 -8.93988e+04 1.23176e+06 2.94048e+02 -2.31546e+01 Constr. rmsd 3.05115e-06 DD step 34728999 vol min/aver 0.326 load imb.: force 18.7% pme mesh/force 1.016 Step Time 34729000 69458.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35881e+03 2.43611e+04 1.80841e+04 2.22900e+02 3.43488e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57723e+04 -2.57011e+03 -2.59244e+05 6.71587e+02 -1.44909e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54038e+04 -8.95050e+04 1.23184e+06 2.96553e+02 2.70939e+01 Constr. rmsd 3.05222e-06 DD step 34729999 vol min/aver 0.316 load imb.: force 15.0% pme mesh/force 1.095 Step Time 34730000 69460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61048e+03 2.40064e+04 1.82286e+04 1.83325e+02 3.44455e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57758e+04 -1.97040e+03 -2.59836e+05 6.27213e+02 -1.44930e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55440e+04 -8.93861e+04 1.23189e+06 2.97304e+02 2.34113e+02 Constr. rmsd 2.89815e-06 DD step 34730999 vol min/aver 0.246 load imb.: force 16.2% pme mesh/force 1.037 Step Time 34731000 69462.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54238e+03 2.43379e+04 1.81972e+04 1.72602e+02 3.31079e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56146e+04 -1.45624e+03 -2.60804e+05 6.09334e+02 -1.45476e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43602e+04 -9.11155e+04 1.23194e+06 2.90967e+02 -4.73091e+01 Constr. rmsd 2.87851e-06 DD step 34731999 vol min/aver 0.247 load imb.: force 22.2% pme mesh/force 1.001 Step Time 34732000 69464.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48806e+03 2.43010e+04 1.81637e+04 1.84406e+02 3.38644e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58835e+04 -1.41536e+03 -2.60327e+05 6.18756e+02 -1.44716e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.38064e+04 -9.09100e+04 1.23194e+06 2.88003e+02 -3.13427e+02 Constr. rmsd 2.84532e-06 DD step 34732999 vol min/aver 0.287 load imb.: force 17.1% pme mesh/force 1.026 Step Time 34733000 69466.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55851e+03 2.45195e+04 1.80420e+04 1.78111e+02 3.29740e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55627e+04 -1.62715e+03 -2.59799e+05 6.35944e+02 -1.44632e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49223e+04 -8.97092e+04 1.23200e+06 2.93976e+02 1.60244e+02 Constr. rmsd 2.86284e-06 DD step 34733999 vol min/aver 0.302 load imb.: force 25.3% pme mesh/force 0.997 Step Time 34734000 69468.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56607e+03 2.44955e+04 1.82579e+04 1.76766e+02 3.40286e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57172e+04 -2.13330e+03 -2.59180e+05 6.19037e+02 -1.44078e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45027e+04 -8.95754e+04 1.23207e+06 2.91730e+02 3.40266e+02 Constr. rmsd 2.92932e-06 DD step 34734999 vol min/aver 0.323 load imb.: force 19.0% pme mesh/force 1.041 Step Time 34735000 69470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51803e+03 2.41870e+04 1.81391e+04 1.90655e+02 3.45140e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60261e+04 -1.92243e+03 -2.59421e+05 6.06521e+02 -1.44224e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56942e+04 -8.85299e+04 1.23204e+06 2.98107e+02 1.84771e+02 Constr. rmsd 2.98264e-06 DD step 34735999 vol min/aver 0.311 load imb.: force 10.8% pme mesh/force 0.997 Step Time 34736000 69472.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59713e+03 2.46915e+04 1.81969e+04 2.12778e+02 3.47384e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57492e+04 -2.19351e+03 -2.58596e+05 6.61381e+02 -1.43207e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48855e+04 -8.83212e+04 1.23219e+06 2.93779e+02 5.72793e+01 Constr. rmsd 3.04780e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 34736999 vol min/aver 0.334! load imb.: force 25.9% pme mesh/force 0.986 Step Time 34737000 69474.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24572e+03 2.45189e+04 1.80938e+04 2.29321e+02 3.45349e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57491e+04 -1.89852e+03 -2.59262e+05 6.55288e+02 -1.44215e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54349e+04 -8.87802e+04 1.23216e+06 2.96719e+02 5.76120e+02 Constr. rmsd 3.15366e-06 DD step 34737999 vol min/aver 0.319 load imb.: force 17.1% pme mesh/force 1.012 Step Time 34738000 69476.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38601e+03 2.46274e+04 1.81523e+04 1.74525e+02 3.38905e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55326e+04 -1.61998e+03 -2.59144e+05 6.23137e+02 -1.43879e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58105e+04 -8.80687e+04 1.23228e+06 2.98730e+02 -1.90863e+02 Constr. rmsd 3.03315e-06 DD step 34738999 vol min/aver 0.326 load imb.: force 12.3% pme mesh/force 1.069 Step Time 34739000 69478.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53258e+03 2.42743e+04 1.82783e+04 1.69126e+02 3.36944e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56416e+04 -1.86479e+03 -2.59300e+05 6.63726e+02 -1.44235e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55003e+04 -8.87350e+04 1.23228e+06 2.97070e+02 -2.47850e+02 Constr. rmsd 3.05314e-06 DD step 34739999 vol min/aver 0.292 load imb.: force 12.9% pme mesh/force 1.102 Step Time 34740000 69480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50793e+03 2.44450e+04 1.81568e+04 1.90472e+02 3.51149e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57157e+04 -3.03909e+03 -2.58010e+05 5.98929e+02 -1.43922e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54038e+04 -8.85187e+04 1.23226e+06 2.96553e+02 1.03096e+02 Constr. rmsd 3.12839e-06 DD step 34740999 vol min/aver 0.261 load imb.: force 24.6% pme mesh/force 0.980 Step Time 34741000 69482.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47445e+03 2.41504e+04 1.80638e+04 1.78008e+02 3.46768e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58368e+04 -2.02650e+03 -2.59771e+05 6.50608e+02 -1.44976e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57075e+04 -8.92681e+04 1.23236e+06 2.98179e+02 2.59790e+02 Constr. rmsd 3.04016e-06 DD step 34741999 vol min/aver 0.269 load imb.: force 16.7% pme mesh/force 1.072 Step Time 34742000 69484.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49725e+03 2.42429e+04 1.80299e+04 2.05729e+02 3.43468e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58412e+04 -2.72056e+03 -2.58888e+05 6.31471e+02 -1.44726e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49891e+04 -8.97367e+04 1.23229e+06 2.94333e+02 1.10177e+02 Constr. rmsd 3.00514e-06 DD step 34742999 vol min/aver 0.283 load imb.: force 24.4% pme mesh/force 1.004 Step Time 34743000 69486.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36433e+03 2.39980e+04 1.80887e+04 1.92333e+02 3.44505e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57290e+04 -2.42952e+03 -2.59443e+05 6.19749e+02 -1.45436e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45946e+04 -9.08411e+04 1.23228e+06 2.92222e+02 -6.98787e+01 Constr. rmsd 2.94334e-06 DD step 34743999 vol min/aver 0.305 load imb.: force 12.8% pme mesh/force 1.058 Step Time 34744000 69488.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42126e+03 2.42097e+04 1.80357e+04 1.65518e+02 3.44917e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56724e+04 -2.31733e+03 -2.59289e+05 6.35233e+02 -1.45018e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51344e+04 -8.98831e+04 1.23229e+06 2.95111e+02 -6.17586e+01 Constr. rmsd 2.99102e-06 DD step 34744999 vol min/aver 0.316 load imb.: force 21.2% pme mesh/force 0.981 Step Time 34745000 69490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33276e+03 2.38607e+04 1.80970e+04 1.82227e+02 3.51249e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58006e+04 -1.49012e+03 -2.60463e+05 6.41845e+02 -1.45525e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48146e+04 -9.07108e+04 1.23236e+06 2.93399e+02 6.05277e+02 Constr. rmsd 3.03851e-06 DD step 34745999 vol min/aver 0.289 load imb.: force 14.4% pme mesh/force 1.061 Step Time 34746000 69492.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55277e+03 2.45149e+04 1.80864e+04 2.06701e+02 3.34182e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57938e+04 -1.86536e+03 -2.59318e+05 6.21558e+02 -1.44065e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51715e+04 -8.88938e+04 1.23241e+06 2.95309e+02 -2.46896e+02 Constr. rmsd 3.06340e-06 DD step 34746999 vol min/aver 0.316 load imb.: force 23.8% pme mesh/force 1.044 Step Time 34747000 69494.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44455e+03 2.43631e+04 1.81453e+04 1.97925e+02 3.45567e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57564e+04 -2.34074e+03 -2.58514e+05 5.84379e+02 -1.43907e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49102e+04 -8.89970e+04 1.23241e+06 2.93911e+02 -2.28003e+02 Constr. rmsd 3.13255e-06 DD step 34747999 vol min/aver 0.306 load imb.: force 16.5% pme mesh/force 1.099 Step Time 34748000 69496.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62981e+03 2.44543e+04 1.80660e+04 1.86646e+02 3.33705e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57326e+04 -2.33540e+03 -2.58420e+05 5.80712e+02 -1.43768e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54519e+04 -8.83163e+04 1.23252e+06 2.96810e+02 -3.34530e+02 Constr. rmsd 3.00671e-06 DD step 34748999 vol min/aver 0.316 load imb.: force 9.3% pme mesh/force 1.121 Step Time 34749000 69498.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60948e+03 2.44446e+04 1.81887e+04 1.75794e+02 3.39864e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54995e+04 -1.67901e+03 -2.58605e+05 6.30274e+02 -1.43337e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55805e+04 -8.77562e+04 1.23249e+06 2.97499e+02 8.18408e+01 Constr. rmsd 3.02563e-06 DD step 34749999 vol min/aver 0.302 load imb.: force 17.6% pme mesh/force 0.994 Step Time 34750000 69500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45333e+03 2.43045e+04 1.81058e+04 2.24731e+02 3.43032e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55284e+04 -2.81846e+03 -2.57555e+05 6.01522e+02 -1.43725e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57575e+04 -8.79674e+04 1.23264e+06 2.98446e+02 -4.68755e+02 Constr. rmsd 3.16685e-06 DD step 34750999 vol min/aver 0.325 load imb.: force 16.2% pme mesh/force 1.030 Step Time 34751000 69502.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30819e+03 2.45536e+04 1.83253e+04 1.81696e+02 3.38791e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53269e+04 -2.80953e+03 -2.57939e+05 6.06703e+02 -1.44059e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58972e+04 -8.81613e+04 1.23269e+06 2.99194e+02 -2.01481e+02 Constr. rmsd 2.94460e-06 DD step 34751999 vol min/aver 0.266 load imb.: force 12.5% pme mesh/force 1.057 Step Time 34752000 69504.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48974e+03 2.40052e+04 1.82305e+04 2.00082e+02 3.48607e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57560e+04 -2.13140e+03 -2.59092e+05 6.26602e+02 -1.44429e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49725e+04 -8.94568e+04 1.23272e+06 2.94244e+02 3.72353e+02 Constr. rmsd 2.92422e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34752999 vol min/aver 0.313! load imb.: force 10.7% pme mesh/force 1.090 Step Time 34753000 69506.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37159e+03 2.42440e+04 1.81942e+04 1.57257e+02 3.33117e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56248e+04 -2.00542e+03 -2.58942e+05 6.22329e+02 -1.44402e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49233e+04 -8.94783e+04 1.23276e+06 2.93981e+02 -3.15155e+02 Constr. rmsd 3.03988e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34753999 vol min/aver 0.307! load imb.: force 25.6% pme mesh/force 0.980 Step Time 34754000 69508.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60625e+03 2.43170e+04 1.82382e+04 1.74690e+02 3.47676e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55270e+04 -2.13744e+03 -2.58682e+05 6.72866e+02 -1.43807e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52899e+04 -8.85170e+04 1.23284e+06 2.95943e+02 1.50090e+02 Constr. rmsd 2.98368e-06 DD step 34754999 vol min/aver 0.326 load imb.: force 24.6% pme mesh/force 1.070 Step Time 34755000 69510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38334e+03 2.44308e+04 1.82489e+04 2.03308e+02 3.46985e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54731e+04 -1.82649e+03 -2.59045e+05 6.17177e+02 -1.44045e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52628e+04 -8.87820e+04 1.23290e+06 2.95798e+02 -1.32765e+02 Constr. rmsd 3.08845e-06 DD step 34755999 vol min/aver 0.380 load imb.: force 14.7% pme mesh/force 1.056 Step Time 34756000 69512.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44775e+03 2.46214e+04 1.81643e+04 1.91138e+02 3.41156e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55371e+04 -2.49280e+03 -2.58259e+05 6.34181e+02 -1.43745e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50626e+04 -8.86820e+04 1.23293e+06 2.94727e+02 -3.03361e+02 Constr. rmsd 2.89995e-06 DD step 34756999 vol min/aver 0.374 load imb.: force 20.5% pme mesh/force 1.085 Step Time 34757000 69514.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36754e+03 2.41474e+04 1.82911e+04 2.13033e+02 3.46055e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55637e+04 -1.85691e+03 -2.59521e+05 5.95367e+02 -1.44739e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60433e+04 -8.86960e+04 1.23288e+06 2.99976e+02 1.84813e+02 Constr. rmsd 2.97928e-06 DD step 34757999 vol min/aver 0.312 load imb.: force 15.6% pme mesh/force 1.014 Step Time 34758000 69516.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47867e+03 2.40835e+04 1.85599e+04 2.17602e+02 3.61603e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56117e+04 -1.86988e+03 -2.58554e+05 5.93144e+02 -1.43263e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58477e+04 -8.74157e+04 1.23292e+06 2.98929e+02 2.05321e+02 Constr. rmsd 2.98100e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34758999 vol min/aver 0.314! load imb.: force 17.8% pme mesh/force 1.033 Step Time 34759000 69518.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57202e+03 2.42996e+04 1.84390e+04 2.11581e+02 3.47573e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56165e+04 -2.15049e+03 -2.57950e+05 6.72886e+02 -1.42813e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53235e+04 -8.74893e+04 1.23283e+06 2.96123e+02 -1.23183e+02 Constr. rmsd 2.88572e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34759999 vol min/aver 0.342! load imb.: force 19.1% pme mesh/force 1.009 Step Time 34760000 69520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46758e+03 2.47853e+04 1.84182e+04 1.74317e+02 3.48243e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57005e+04 -2.31796e+03 -2.58121e+05 6.15021e+02 -1.42795e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58163e+04 -8.69791e+04 1.23288e+06 2.98761e+02 3.39119e+02 Constr. rmsd 2.94552e-06 DD step 34760999 vol min/aver 0.335 load imb.: force 11.2% pme mesh/force 1.081 Step Time 34761000 69522.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55239e+03 2.45056e+04 1.82031e+04 1.82898e+02 3.48529e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55938e+04 -2.15226e+03 -2.57780e+05 5.75818e+02 -1.42833e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57602e+04 -8.70727e+04 1.23282e+06 2.98461e+02 -1.26229e+02 Constr. rmsd 3.02520e-06 DD step 34761999 vol min/aver 0.337 load imb.: force 10.0% pme mesh/force 1.060 Step Time 34762000 69524.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56324e+03 2.45657e+04 1.81590e+04 1.73131e+02 3.51086e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57738e+04 -2.31067e+03 -2.58652e+05 6.06624e+02 -1.43610e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56829e+04 -8.79276e+04 1.23302e+06 2.98047e+02 -1.67904e+02 Constr. rmsd 3.05261e-06 DD step 34762999 vol min/aver 0.340 load imb.: force 10.7% pme mesh/force 1.080 Step Time 34763000 69526.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32394e+03 2.42118e+04 1.81785e+04 2.18248e+02 3.46216e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57483e+04 -2.07106e+03 -2.58782e+05 6.35105e+02 -1.44075e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64667e+04 -8.76087e+04 1.23310e+06 3.02242e+02 3.19355e+02 Constr. rmsd 3.09285e-06 DD step 34763999 vol min/aver 0.318 load imb.: force 10.4% pme mesh/force 1.114 Step Time 34764000 69528.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58726e+03 2.42495e+04 1.81430e+04 1.93100e+02 3.45792e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57610e+04 -2.22733e+03 -2.58093e+05 6.41150e+02 -1.43287e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54554e+04 -8.78317e+04 1.23308e+06 2.96829e+02 -1.72587e+02 Constr. rmsd 3.01367e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34764999 vol min/aver 0.335! load imb.: force 10.4% pme mesh/force 1.080 Step Time 34765000 69530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53697e+03 2.43181e+04 1.80974e+04 1.78477e+02 3.31763e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57398e+04 -2.36002e+03 -2.57743e+05 6.44247e+02 -1.43271e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62261e+04 -8.70446e+04 1.23296e+06 3.00955e+02 -3.30483e+02 Constr. rmsd 3.16673e-06 DD step 34765999 vol min/aver 0.332 load imb.: force 10.8% pme mesh/force 1.087 Step Time 34766000 69532.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53408e+03 2.41704e+04 1.81101e+04 1.79349e+02 3.45080e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57823e+04 -1.56647e+03 -2.58784e+05 6.67806e+02 -1.43455e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60065e+04 -8.74490e+04 1.23303e+06 2.99779e+02 -5.44583e+01 Constr. rmsd 3.17445e-06 DD step 34766999 vol min/aver 0.317 load imb.: force 10.1% pme mesh/force 1.035 Step Time 34767000 69534.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53364e+03 2.42162e+04 1.83971e+04 2.04202e+02 3.50217e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56454e+04 -2.48689e+03 -2.57751e+05 6.59343e+02 -1.43080e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56344e+04 -8.74458e+04 1.23312e+06 2.97787e+02 -2.08037e+02 Constr. rmsd 3.03622e-06 DD step 34767999 vol min/aver 0.329 load imb.: force 10.4% pme mesh/force 1.101 Step Time 34768000 69536.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35574e+03 2.40487e+04 1.82560e+04 2.06378e+02 3.43162e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58204e+04 -2.78330e+03 -2.57602e+05 6.40602e+02 -1.43625e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56635e+04 -8.79619e+04 1.23317e+06 2.97943e+02 -2.58484e+02 Constr. rmsd 3.11963e-06 DD step 34768999 vol min/aver 0.341 load imb.: force 10.4% pme mesh/force 1.067 Step Time 34769000 69538.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46570e+03 2.45221e+04 1.80227e+04 1.80676e+02 3.36270e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57040e+04 -2.72633e+03 -2.58182e+05 6.46449e+02 -1.44004e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50136e+04 -8.89909e+04 1.23330e+06 2.94464e+02 7.05989e+01 Constr. rmsd 3.01384e-06 DD step 34769999 vol min/aver 0.338 load imb.: force 8.6% pme mesh/force 1.114 Step Time 34770000 69540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49212e+03 2.43875e+04 1.81815e+04 2.10701e+02 3.39050e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55460e+04 -2.24530e+03 -2.58995e+05 6.70082e+02 -1.44362e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52245e+04 -8.91378e+04 1.23336e+06 2.95593e+02 1.35001e+02 Constr. rmsd 3.02568e-06 DD step 34770999 vol min/aver 0.327 load imb.: force 12.5% pme mesh/force 1.041 Step Time 34771000 69542.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56481e+03 2.41376e+04 1.82289e+04 1.70560e+02 3.50029e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55723e+04 -2.26920e+03 -2.58339e+05 6.44655e+02 -1.43789e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55001e+04 -8.82894e+04 1.23346e+06 2.97068e+02 2.69887e+02 Constr. rmsd 2.94764e-06 DD step 34771999 vol min/aver 0.328 load imb.: force 12.0% pme mesh/force 1.049 Step Time 34772000 69544.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67596e+03 2.40973e+04 1.82842e+04 1.91512e+02 3.40955e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54191e+04 -1.79797e+03 -2.58592e+05 6.43806e+02 -1.43668e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50076e+04 -8.86605e+04 1.23348e+06 2.94432e+02 -1.74649e+02 Constr. rmsd 3.00637e-06 DD step 34772999 vol min/aver 0.316 load imb.: force 20.6% pme mesh/force 1.045 Step Time 34773000 69546.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46361e+03 2.45617e+04 1.80943e+04 2.30133e+02 3.43223e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56899e+04 -2.01742e+03 -2.59205e+05 6.44123e+02 -1.44106e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49560e+04 -8.91500e+04 1.23358e+06 2.94156e+02 4.90104e+02 Constr. rmsd 2.93544e-06 DD step 34773999 vol min/aver 0.304 load imb.: force 14.0% pme mesh/force 1.073 Step Time 34774000 69548.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53108e+03 2.44673e+04 1.82987e+04 1.86502e+02 3.42525e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56199e+04 -2.16181e+03 -2.58774e+05 6.15297e+02 -1.43792e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51408e+04 -8.86508e+04 1.23355e+06 2.95145e+02 1.62541e+02 Constr. rmsd 2.99384e-06 DD step 34774999 vol min/aver 0.308 load imb.: force 10.6% pme mesh/force 1.083 Step Time 34775000 69550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52012e+03 2.42086e+04 1.81501e+04 1.88121e+02 3.40702e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58061e+04 -2.16903e+03 -2.59019e+05 6.18464e+02 -1.44290e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49978e+04 -8.92920e+04 1.23358e+06 2.94380e+02 -3.71705e+01 Constr. rmsd 3.08249e-06 DD step 34775999 vol min/aver 0.322 load imb.: force 11.5% pme mesh/force 1.101 Step Time 34776000 69552.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38861e+03 2.41906e+04 1.82414e+04 2.22741e+02 3.49744e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57905e+04 -1.96145e+03 -2.59477e+05 6.46130e+02 -1.44461e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45911e+04 -8.98703e+04 1.23361e+06 2.92203e+02 1.46900e+02 Constr. rmsd 2.97877e-06 DD step 34776999 vol min/aver 0.321 load imb.: force 10.7% pme mesh/force 1.067 Step Time 34777000 69554.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66702e+03 2.40882e+04 1.82595e+04 1.83170e+02 3.46597e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57411e+04 -2.64442e+03 -2.58567e+05 6.59357e+02 -1.44147e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48024e+04 -8.93444e+04 1.23375e+06 2.93334e+02 -7.88010e+02 Constr. rmsd 2.90912e-06 DD step 34777999 vol min/aver 0.308 load imb.: force 12.4% pme mesh/force 1.116 Step Time 34778000 69556.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51586e+03 2.45841e+04 1.83000e+04 1.77484e+02 3.44412e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55336e+04 -1.98488e+03 -2.59210e+05 6.26239e+02 -1.44014e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48125e+04 -8.92010e+04 1.23378e+06 2.93388e+02 -7.82002e+01 Constr. rmsd 2.92322e-06 DD step 34778999 vol min/aver 0.300 load imb.: force 9.7% pme mesh/force 1.091 Step Time 34779000 69558.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39373e+03 2.43332e+04 1.80399e+04 1.81275e+02 3.46282e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57913e+04 -2.31611e+03 -2.59107e+05 6.26572e+02 -1.44595e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50707e+04 -8.95239e+04 1.23382e+06 2.94770e+02 3.80386e+02 Constr. rmsd 2.93102e-06 DD step 34779999 vol min/aver 0.305 load imb.: force 9.6% pme mesh/force 1.109 Step Time 34780000 69560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32091e+03 2.40977e+04 1.82818e+04 1.60065e+02 3.48516e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54798e+04 -1.68312e+03 -2.59473e+05 6.42567e+02 -1.44688e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51217e+04 -8.95665e+04 1.23373e+06 2.95043e+02 8.72618e+01 Constr. rmsd 2.89413e-06 DD step 34780999 vol min/aver 0.306 load imb.: force 9.6% pme mesh/force 1.081 Step Time 34781000 69562.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69508e+03 2.44125e+04 1.81331e+04 1.57387e+02 3.39414e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54843e+04 -2.29173e+03 -2.59086e+05 6.90929e+02 -1.44410e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48740e+04 -8.95359e+04 1.23394e+06 2.93717e+02 2.28605e+02 Constr. rmsd 3.00134e-06 DD step 34781999 vol min/aver 0.338 load imb.: force 9.9% pme mesh/force 1.108 Step Time 34782000 69564.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50071e+03 2.42356e+04 1.82568e+04 1.54107e+02 3.41305e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57017e+04 -2.19013e+03 -2.59076e+05 6.16217e+02 -1.44388e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53580e+04 -8.90302e+04 1.23375e+06 2.96308e+02 7.08389e+01 Constr. rmsd 2.99438e-06 DD step 34782999 vol min/aver 0.316 load imb.: force 11.4% pme mesh/force 1.076 Step Time 34783000 69566.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55862e+03 2.42622e+04 1.81331e+04 1.97015e+02 3.35024e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56590e+04 -1.63616e+03 -2.59244e+05 6.35857e+02 -1.44084e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54449e+04 -8.86395e+04 1.23371e+06 2.96773e+02 2.04230e+01 Constr. rmsd 3.02499e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34783999 vol min/aver 0.331! load imb.: force 10.9% pme mesh/force 1.090 Step Time 34784000 69568.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66837e+03 2.43170e+04 1.83024e+04 1.67690e+02 3.50253e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56791e+04 -1.69787e+03 -2.59234e+05 6.32181e+02 -1.43662e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64446e+04 -8.72178e+04 1.23377e+06 3.02124e+02 -3.54622e+02 Constr. rmsd 3.05760e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34784999 vol min/aver 0.351! load imb.: force 10.1% pme mesh/force 1.097 Step Time 34785000 69570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44336e+03 2.43383e+04 1.82028e+04 1.69447e+02 3.47411e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58894e+04 -2.16700e+03 -2.59006e+05 6.32620e+02 -1.44024e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60570e+04 -8.79665e+04 1.23402e+06 3.00049e+02 6.81460e+01 Constr. rmsd 3.09595e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34785999 vol min/aver 0.340! load imb.: force 10.9% pme mesh/force 1.067 Step Time 34786000 69572.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46879e+03 2.39078e+04 1.81532e+04 2.06771e+02 3.39860e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56973e+04 -2.69452e+03 -2.57674e+05 6.38911e+02 -1.43897e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53902e+04 -8.85070e+04 1.23383e+06 2.96480e+02 -2.78879e+02 Constr. rmsd 3.06945e-06 DD step 34786999 vol min/aver 0.329 load imb.: force 8.7% pme mesh/force 1.084 Step Time 34787000 69574.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32242e+03 2.42215e+04 1.83117e+04 2.07664e+02 3.48279e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58642e+04 -1.95864e+03 -2.59431e+05 6.22737e+02 -1.44357e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52847e+04 -8.90720e+04 1.23392e+06 2.95915e+02 -9.93658e+01 Constr. rmsd 3.07425e-06 DD step 34787999 vol min/aver 0.335 load imb.: force 10.9% pme mesh/force 1.085 Step Time 34788000 69576.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48693e+03 2.43424e+04 1.81835e+04 1.67342e+02 3.41293e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56877e+04 -2.26668e+03 -2.58873e+05 6.27853e+02 -1.44231e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53883e+04 -8.88424e+04 1.23415e+06 2.96470e+02 -1.16694e+02 Constr. rmsd 2.98751e-06 DD step 34788999 vol min/aver 0.334 load imb.: force 10.5% pme mesh/force 1.100 Step Time 34789000 69578.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47398e+03 2.46028e+04 1.80267e+04 1.89739e+02 3.42156e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57342e+04 -2.66268e+03 -2.58204e+05 6.08287e+02 -1.43809e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55207e+04 -8.82886e+04 1.23416e+06 2.97179e+02 -1.78599e+02 Constr. rmsd 3.03562e-06 DD step 34789999 vol min/aver 0.334 load imb.: force 10.9% pme mesh/force 1.105 Step Time 34790000 69580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47939e+03 2.43932e+04 1.80085e+04 1.32090e+02 3.51425e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56397e+04 -2.13455e+03 -2.58766e+05 6.56207e+02 -1.44077e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52676e+04 -8.88097e+04 1.23422e+06 2.95824e+02 5.25481e+02 Constr. rmsd 2.98876e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34790999 vol min/aver 0.308! load imb.: force 9.4% pme mesh/force 1.110 Step Time 34791000 69582.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33650e+03 2.41546e+04 1.80008e+04 2.03089e+02 3.42864e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55851e+04 -1.97047e+03 -2.59355e+05 6.23520e+02 -1.44993e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46759e+04 -9.03168e+04 1.23440e+06 2.92657e+02 1.58451e+02 Constr. rmsd 3.00304e-06 DD step 34791999 vol min/aver 0.341 load imb.: force 10.3% pme mesh/force 1.095 Step Time 34792000 69584.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26192e+03 2.39896e+04 1.79576e+04 1.91052e+02 3.43143e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57361e+04 -2.15266e+03 -2.59309e+05 6.38853e+02 -1.45255e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50047e+04 -9.02502e+04 1.23435e+06 2.94417e+02 -4.37094e+02 Constr. rmsd 3.02272e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34792999 vol min/aver 0.328! load imb.: force 9.0% pme mesh/force 1.081 Step Time 34793000 69586.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23034e+03 2.42675e+04 1.80824e+04 1.75239e+02 3.50576e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55518e+04 -1.71930e+03 -2.59484e+05 6.01392e+02 -1.44789e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58371e+04 -8.89521e+04 1.23444e+06 2.98872e+02 8.63366e+01 Constr. rmsd 3.11110e-06 DD step 34793999 vol min/aver 0.316 load imb.: force 10.3% pme mesh/force 1.112 Step Time 34794000 69588.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52046e+03 2.46479e+04 1.81167e+04 2.46572e+02 3.45774e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57870e+04 -1.57946e+03 -2.59317e+05 6.52891e+02 -1.43467e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50640e+04 -8.84032e+04 1.23443e+06 2.94734e+02 -3.27195e+01 Constr. rmsd 3.06628e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34794999 vol min/aver 0.317! load imb.: force 13.4% pme mesh/force 1.038 Step Time 34795000 69590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58931e+03 2.39312e+04 1.82112e+04 1.45229e+02 3.56143e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57151e+04 -2.53105e+03 -2.58488e+05 6.14842e+02 -1.44251e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56480e+04 -8.86028e+04 1.23442e+06 2.97860e+02 3.80404e+02 Constr. rmsd 2.97957e-06 DD step 34795999 vol min/aver 0.315 load imb.: force 10.6% pme mesh/force 1.071 Step Time 34796000 69592.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44165e+03 2.43595e+04 1.81837e+04 1.78036e+02 3.49028e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55294e+04 -2.71118e+03 -2.58488e+05 6.06557e+02 -1.44410e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56841e+04 -8.87256e+04 1.23451e+06 2.98053e+02 2.61402e+02 Constr. rmsd 3.00990e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34796999 vol min/aver 0.331! load imb.: force 9.4% pme mesh/force 1.115 Step Time 34797000 69594.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43437e+03 2.44431e+04 1.79520e+04 1.78166e+02 3.45104e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57568e+04 -2.38817e+03 -2.58970e+05 6.51146e+02 -1.44491e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49168e+04 -8.95744e+04 1.23457e+06 2.93946e+02 1.37164e+02 Constr. rmsd 2.92346e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34797999 vol min/aver 0.330! load imb.: force 12.1% pme mesh/force 1.131 Step Time 34798000 69596.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46421e+03 2.44004e+04 1.78073e+04 1.73083e+02 3.50975e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56509e+04 -1.88549e+03 -2.59342e+05 5.96648e+02 -1.44626e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48303e+04 -8.97953e+04 1.23459e+06 2.93483e+02 3.40349e+02 Constr. rmsd 3.08793e-06 DD step 34798999 vol min/aver 0.296 load imb.: force 10.3% pme mesh/force 1.078 Step Time 34799000 69598.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46778e+03 2.45841e+04 1.80480e+04 2.11869e+02 3.43564e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.52397e+04 -2.32037e+03 -2.58481e+05 6.15354e+02 -1.44199e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48140e+04 -8.93845e+04 1.23457e+06 2.93396e+02 -4.20949e+02 Constr. rmsd 2.96430e-06 DD step 34799999 vol min/aver 0.327 load imb.: force 8.4% pme mesh/force 1.091 Step Time 34800000 69600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56810e+03 2.42407e+04 1.79804e+04 1.80850e+02 3.39538e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56125e+04 -2.60895e+03 -2.58067e+05 5.96116e+02 -1.44102e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54353e+04 -8.86663e+04 1.23462e+06 2.96721e+02 -2.60805e+02 Constr. rmsd 3.02867e-06 DD step 34800999 vol min/aver 0.304 load imb.: force 12.9% pme mesh/force 1.084 Step Time 34801000 69602.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42612e+03 2.43436e+04 1.79831e+04 1.95816e+02 3.43634e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54897e+04 -3.38826e+03 -2.58107e+05 6.43011e+02 -1.44977e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54659e+04 -8.95116e+04 1.23466e+06 2.96885e+02 -1.39843e+02 Constr. rmsd 3.05632e-06 DD step 34801999 vol min/aver 0.341 load imb.: force 9.2% pme mesh/force 1.083 Step Time 34802000 69604.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58360e+03 2.47517e+04 1.79956e+04 1.94634e+02 3.40990e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54484e+04 -2.51245e+03 -2.58427e+05 6.10165e+02 -1.43945e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49881e+04 -8.89574e+04 1.23483e+06 2.94328e+02 1.68481e+02 Constr. rmsd 2.87485e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34802999 vol min/aver 0.306! load imb.: force 10.5% pme mesh/force 1.048 Step Time 34803000 69606.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63945e+03 2.45175e+04 1.81289e+04 2.10406e+02 3.38313e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56235e+04 -2.41465e+03 -2.58742e+05 6.48654e+02 -1.44005e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53387e+04 -8.86664e+04 1.23478e+06 2.96204e+02 -9.06911e+01 Constr. rmsd 3.00003e-06 DD step 34803999 vol min/aver 0.302 load imb.: force 9.0% pme mesh/force 1.089 Step Time 34804000 69608.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51917e+03 2.41535e+04 1.80303e+04 1.64189e+02 3.45997e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54406e+04 -2.24607e+03 -2.58120e+05 6.18197e+02 -1.43980e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53770e+04 -8.86033e+04 1.23494e+06 2.96410e+02 3.82850e+02 Constr. rmsd 3.04311e-06 DD step 34804999 vol min/aver 0.284 load imb.: force 11.4% pme mesh/force 1.049 Step Time 34805000 69610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52459e+03 2.46437e+04 1.79801e+04 1.51116e+02 3.35943e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54831e+04 -3.07780e+03 -2.57553e+05 6.47449e+02 -1.43841e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62587e+04 -8.75822e+04 1.23502e+06 3.01129e+02 -4.77104e+02 Constr. rmsd 3.12725e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34805999 vol min/aver 0.302! load imb.: force 7.7% pme mesh/force 1.103 Step Time 34806000 69612.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49012e+03 2.50601e+04 1.81592e+04 1.98625e+02 3.38964e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54074e+04 -2.32472e+03 -2.58478e+05 6.18751e+02 -1.43479e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56773e+04 -8.78017e+04 1.23502e+06 2.98017e+02 1.16299e+02 Constr. rmsd 2.97981e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34806999 vol min/aver 0.305! load imb.: force 12.3% pme mesh/force 1.096 Step Time 34807000 69614.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41268e+03 2.44418e+04 1.81056e+04 1.71967e+02 3.47829e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55522e+04 -2.30342e+03 -2.58346e+05 6.21039e+02 -1.43865e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59308e+04 -8.79346e+04 1.23486e+06 2.99374e+02 3.29576e+02 Constr. rmsd 3.06338e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34807999 vol min/aver 0.309! load imb.: force 10.1% pme mesh/force 1.052 Step Time 34808000 69616.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44175e+03 2.44428e+04 1.82496e+04 1.63405e+02 3.44650e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58880e+04 -2.47934e+03 -2.58117e+05 6.07752e+02 -1.43357e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60250e+04 -8.73316e+04 1.23496e+06 2.99878e+02 5.28620e+01 Constr. rmsd 3.14077e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34808999 vol min/aver 0.317! load imb.: force 11.3% pme mesh/force 1.115 Step Time 34809000 69618.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47155e+03 2.44772e+04 1.81801e+04 1.86222e+02 3.45289e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56604e+04 -1.66379e+03 -2.59524e+05 6.38235e+02 -1.44121e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54092e+04 -8.87118e+04 1.23501e+06 2.96582e+02 1.90540e+01 Constr. rmsd 2.91913e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34809999 vol min/aver 0.329! load imb.: force 11.0% pme mesh/force 1.080 Step Time 34810000 69620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57645e+03 2.40891e+04 1.80724e+04 1.89444e+02 3.36187e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55524e+04 -1.23508e+03 -2.60344e+05 5.81368e+02 -1.45156e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47182e+04 -9.04376e+04 1.23507e+06 2.92883e+02 1.50524e+02 Constr. rmsd 2.95903e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34810999 vol min/aver 0.300! load imb.: force 10.7% pme mesh/force 1.078 Step Time 34811000 69622.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35863e+03 2.45971e+04 1.82044e+04 2.08842e+02 3.44645e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.52649e+04 -1.85294e+03 -2.58716e+05 6.42126e+02 -1.43846e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48216e+04 -8.90246e+04 1.23508e+06 2.93437e+02 8.19779e+01 Constr. rmsd 2.93393e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34811999 vol min/aver 0.310! load imb.: force 13.7% pme mesh/force 1.076 Step Time 34812000 69624.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45643e+03 2.39527e+04 1.81025e+04 1.77510e+02 3.53693e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55345e+04 -1.86645e+03 -2.59215e+05 6.07136e+02 -1.44713e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53411e+04 -8.93723e+04 1.23507e+06 2.96217e+02 3.09983e+02 Constr. rmsd 3.11944e-06 DD step 34812999 vol min/aver 0.329 load imb.: force 10.2% pme mesh/force 1.099 Step Time 34813000 69626.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39958e+03 2.46130e+04 1.81190e+04 1.83112e+02 3.34558e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55325e+04 -2.61329e+03 -2.57565e+05 6.01118e+02 -1.43384e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49352e+04 -8.84488e+04 1.23508e+06 2.94045e+02 -1.58082e+02 Constr. rmsd 2.97339e-06 DD step 34813999 vol min/aver 0.324 load imb.: force 13.0% pme mesh/force 1.080 Step Time 34814000 69628.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46953e+03 2.40496e+04 1.79464e+04 1.76133e+02 3.41589e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53575e+04 -2.55624e+03 -2.58344e+05 6.05873e+02 -1.44879e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52349e+04 -8.96444e+04 1.23524e+06 2.95649e+02 4.40804e+00 Constr. rmsd 2.91207e-06 DD step 34814999 vol min/aver 0.334 load imb.: force 11.3% pme mesh/force 1.059 Step Time 34815000 69630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52345e+03 2.43552e+04 1.80007e+04 1.82728e+02 3.41516e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53501e+04 -2.35122e+03 -2.58943e+05 5.90519e+02 -1.44876e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52816e+04 -8.95948e+04 1.23524e+06 2.95899e+02 -6.16983e+00 Constr. rmsd 2.92842e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34815999 vol min/aver 0.290! load imb.: force 11.6% pme mesh/force 1.123 Step Time 34816000 69632.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62061e+03 2.43393e+04 1.79980e+04 1.97970e+02 3.23084e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.52934e+04 -2.12881e+03 -2.58191e+05 6.56703e+02 -1.43983e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58645e+04 -8.81188e+04 1.23504e+06 2.99019e+02 -6.59636e+02 Constr. rmsd 3.02551e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34816999 vol min/aver 0.309! load imb.: force 9.9% pme mesh/force 1.089 Step Time 34817000 69634.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58018e+03 2.44767e+04 1.80169e+04 1.77415e+02 3.40997e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55417e+04 -1.90478e+03 -2.58275e+05 5.86098e+02 -1.43391e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46806e+04 -8.87103e+04 1.23525e+06 2.92682e+02 2.86233e+02 Constr. rmsd 2.95724e-06 DD step 34817999 vol min/aver 0.313 load imb.: force 10.1% pme mesh/force 1.091 Step Time 34818000 69636.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47285e+03 2.45515e+04 1.80939e+04 1.76618e+02 3.39187e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55835e+04 -2.25046e+03 -2.58067e+05 6.47602e+02 -1.43400e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53291e+04 -8.80706e+04 1.23526e+06 2.96153e+02 -1.21037e+00 Constr. rmsd 2.99595e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34818999 vol min/aver 0.308! load imb.: force 12.8% pme mesh/force 1.093 Step Time 34819000 69638.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43949e+03 2.43604e+04 1.81594e+04 1.87956e+02 3.46419e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55550e+04 -1.83067e+03 -2.59373e+05 6.69754e+02 -1.44367e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54031e+04 -8.89639e+04 1.23520e+06 2.96549e+02 2.64348e+02 Constr. rmsd 3.06964e-06 DD step 34819999 vol min/aver 0.299 load imb.: force 9.1% pme mesh/force 1.088 Step Time 34820000 69640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42225e+03 2.40207e+04 1.80550e+04 1.76188e+02 3.48030e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56940e+04 -2.50050e+03 -2.58430e+05 6.38849e+02 -1.44444e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50790e+04 -8.93645e+04 1.23506e+06 2.94814e+02 -1.96778e+02 Constr. rmsd 3.10356e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34820999 vol min/aver 0.328! load imb.: force 11.3% pme mesh/force 1.068 Step Time 34821000 69642.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.73788e+03 2.42758e+04 1.83340e+04 2.23911e+02 3.47749e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53273e+04 -2.21176e+03 -2.58732e+05 5.92153e+02 -1.43975e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49033e+04 -8.90717e+04 1.23516e+06 2.93874e+02 -2.88820e+02 Constr. rmsd 2.91506e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34821999 vol min/aver 0.327! load imb.: force 9.2% pme mesh/force 1.087 Step Time 34822000 69644.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42685e+03 2.49620e+04 1.81368e+04 1.67668e+02 3.35238e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55894e+04 -2.48214e+03 -2.57852e+05 5.90734e+02 -1.43108e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59704e+04 -8.71375e+04 1.23519e+06 2.99586e+02 1.62561e+02 Constr. rmsd 3.17018e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34822999 vol min/aver 0.322! load imb.: force 8.7% pme mesh/force 1.096 Step Time 34823000 69646.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61271e+03 2.46628e+04 1.81787e+04 1.93081e+02 3.35521e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55198e+04 -2.29525e+03 -2.58071e+05 6.12086e+02 -1.43232e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50443e+04 -8.81875e+04 1.23524e+06 2.94629e+02 -5.04427e+02 Constr. rmsd 2.95921e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34823999 vol min/aver 0.307! load imb.: force 9.2% pme mesh/force 1.113 Step Time 34824000 69648.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55986e+03 2.42874e+04 1.80340e+04 1.64561e+02 3.41202e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55780e+04 -2.54478e+03 -2.58081e+05 6.21827e+02 -1.43968e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49025e+04 -8.90652e+04 1.23529e+06 2.93870e+02 -4.25115e+02 Constr. rmsd 3.01050e-06 DD step 34824999 vol min/aver 0.305 load imb.: force 9.0% pme mesh/force 1.107 Step Time 34825000 69650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42139e+03 2.40128e+04 1.80831e+04 1.98454e+02 3.57262e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55400e+04 -1.38876e+03 -2.59203e+05 6.18624e+02 -1.44144e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49692e+04 -8.91751e+04 1.23529e+06 2.94227e+02 6.22621e+02 Constr. rmsd 2.87008e-06 DD step 34825999 vol min/aver 0.295 load imb.: force 11.6% pme mesh/force 1.127 Step Time 34826000 69652.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45876e+03 2.43778e+04 1.79754e+04 2.16448e+02 3.33518e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.52287e+04 -2.54653e+03 -2.58048e+05 6.00596e+02 -1.44401e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49819e+04 -8.94194e+04 1.23529e+06 2.94295e+02 -8.07277e+01 Constr. rmsd 3.05897e-06 DD step 34826999 vol min/aver 0.327 load imb.: force 11.4% pme mesh/force 1.095 Step Time 34827000 69654.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38104e+03 2.41960e+04 1.80495e+04 1.82105e+02 3.35222e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54869e+04 -1.25790e+03 -2.59233e+05 5.83553e+02 -1.44259e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51317e+04 -8.91277e+04 1.23538e+06 2.95097e+02 3.17803e+02 Constr. rmsd 2.95436e-06 DD step 34827999 vol min/aver 0.304 load imb.: force 9.3% pme mesh/force 1.109 Step Time 34828000 69656.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42188e+03 2.43368e+04 1.82255e+04 1.65206e+02 3.39844e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57040e+04 -2.38188e+03 -2.58370e+05 5.84729e+02 -1.43915e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50159e+04 -8.88995e+04 1.23549e+06 2.94477e+02 1.72446e+02 Constr. rmsd 2.96880e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34828999 vol min/aver 0.289! load imb.: force 9.2% pme mesh/force 1.101 Step Time 34829000 69658.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51146e+03 2.40270e+04 1.83800e+04 2.38121e+02 3.43715e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57066e+04 -1.49134e+03 -2.59838e+05 6.36490e+02 -1.44393e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52536e+04 -8.91392e+04 1.23540e+06 2.95749e+02 -8.32357e+01 Constr. rmsd 2.98784e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34829999 vol min/aver 0.298! load imb.: force 11.0% pme mesh/force 1.069 Step Time 34830000 69660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42844e+03 2.42201e+04 1.81674e+04 1.68124e+02 3.47566e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55295e+04 -1.91993e+03 -2.58675e+05 6.34469e+02 -1.43971e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51555e+04 -8.88155e+04 1.23544e+06 2.95224e+02 4.98077e+02 Constr. rmsd 3.10397e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34830999 vol min/aver 0.320! load imb.: force 13.2% pme mesh/force 1.071 Step Time 34831000 69662.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51568e+03 2.48786e+04 1.79615e+04 1.88269e+02 3.32120e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.52965e+04 -1.90166e+03 -2.58645e+05 6.50100e+02 -1.43735e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57742e+04 -8.79603e+04 1.23554e+06 2.98536e+02 -4.78670e+02 Constr. rmsd 2.95321e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34831999 vol min/aver 0.300! load imb.: force 9.4% pme mesh/force 1.083 Step Time 34832000 69664.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44874e+03 2.42424e+04 1.79683e+04 1.64529e+02 3.39101e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54455e+04 -1.67460e+03 -2.58919e+05 6.22185e+02 -1.44310e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62572e+04 -8.80532e+04 1.23546e+06 3.01121e+02 3.40451e+02 Constr. rmsd 3.04317e-06 DD step 34832999 vol min/aver 0.325 load imb.: force 9.3% pme mesh/force 1.073 Step Time 34833000 69666.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51031e+03 2.44054e+04 1.78849e+04 1.67078e+02 3.36768e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54724e+04 -2.62821e+03 -2.57759e+05 5.92607e+02 -1.43987e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50020e+04 -8.89848e+04 1.23563e+06 2.94402e+02 -3.22875e+02 Constr. rmsd 3.06857e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34833999 vol min/aver 0.323! load imb.: force 13.5% pme mesh/force 1.079 Step Time 34834000 69668.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43917e+03 2.39140e+04 1.80676e+04 1.72415e+02 3.40211e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54906e+04 -2.80793e+03 -2.58124e+05 6.44158e+02 -1.44802e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53524e+04 -8.94495e+04 1.23575e+06 2.96278e+02 -2.11064e+02 Constr. rmsd 3.02796e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34834999 vol min/aver 0.326! load imb.: force 9.6% pme mesh/force 1.086 Step Time 34835000 69670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46816e+03 2.43781e+04 1.79146e+04 1.78127e+02 3.51318e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56491e+04 -1.80653e+03 -2.59154e+05 6.51706e+02 -1.44208e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44686e+04 -8.97390e+04 1.23566e+06 2.91547e+02 -8.66667e+01 Constr. rmsd 2.85732e-06 DD step 34835999 vol min/aver 0.319 load imb.: force 10.3% pme mesh/force 1.068 Step Time 34836000 69672.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52678e+03 2.39293e+04 1.80461e+04 2.12855e+02 3.43079e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56608e+04 -2.49995e+03 -2.59150e+05 6.40229e+02 -1.45203e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60558e+04 -8.91472e+04 1.23573e+06 3.00043e+02 -3.99625e+02 Constr. rmsd 3.02603e-06 DD step 34836999 vol min/aver 0.293 load imb.: force 12.9% pme mesh/force 1.131 Step Time 34837000 69674.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55630e+03 2.41620e+04 1.81994e+04 2.11553e+02 3.40668e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56438e+04 -2.20362e+03 -2.58290e+05 5.85179e+02 -1.43729e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48395e+04 -8.88894e+04 1.23580e+06 2.93533e+02 -1.78748e+02 Constr. rmsd 3.04330e-06 DD step 34837999 vol min/aver 0.289 load imb.: force 9.8% pme mesh/force 1.098 Step Time 34838000 69676.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42795e+03 2.45659e+04 1.81562e+04 2.03976e+02 3.42822e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53551e+04 -1.96001e+03 -2.58598e+05 6.25633e+02 -1.43795e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54659e+04 -8.83294e+04 1.23582e+06 2.96885e+02 -6.81377e+01 Constr. rmsd 3.05695e-06 DD step 34838999 vol min/aver 0.297 load imb.: force 9.4% pme mesh/force 1.101 Step Time 34839000 69678.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40544e+03 2.44562e+04 1.80375e+04 1.84569e+02 3.38769e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54778e+04 -2.24653e+03 -2.57782e+05 6.96308e+02 -1.43383e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52914e+04 -8.80919e+04 1.23588e+06 2.95951e+02 -2.70676e+02 Constr. rmsd 2.98854e-06 DD step 34839999 vol min/aver 0.282 load imb.: force 9.1% pme mesh/force 1.088 Step Time 34840000 69680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34917e+03 2.44202e+04 1.82154e+04 1.86632e+02 3.51639e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55041e+04 -2.58310e+03 -2.57296e+05 6.36329e+02 -1.43051e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53968e+04 -8.76542e+04 1.23588e+06 2.96516e+02 5.85254e+01 Constr. rmsd 3.10679e-06 DD step 34840999 vol min/aver 0.283 load imb.: force 8.7% pme mesh/force 1.103 Step Time 34841000 69682.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56598e+03 2.47008e+04 1.80605e+04 2.26058e+02 3.53968e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55748e+04 -2.33062e+03 -2.58036e+05 6.08068e+02 -1.43090e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52653e+04 -8.78249e+04 1.23595e+06 2.95812e+02 -1.74141e+02 Constr. rmsd 3.05904e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34841999 vol min/aver 0.282! load imb.: force 9.7% pme mesh/force 1.090 Step Time 34842000 69684.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44030e+03 2.43967e+04 1.81777e+04 1.97165e+02 3.31653e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55336e+04 -2.64700e+03 -2.57651e+05 5.81280e+02 -1.43655e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54116e+04 -8.82430e+04 1.23594e+06 2.96595e+02 -7.80508e+02 Constr. rmsd 2.93599e-06 DD step 34842999 vol min/aver 0.289 load imb.: force 11.3% pme mesh/force 1.097 Step Time 34843000 69686.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57244e+03 2.43714e+04 1.81068e+04 1.98731e+02 3.41662e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55232e+04 -2.47416e+03 -2.57446e+05 6.43586e+02 -1.43088e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55816e+04 -8.75060e+04 1.23596e+06 2.97505e+02 -2.81382e+02 Constr. rmsd 3.03092e-06 DD step 34843999 vol min/aver 0.321 load imb.: force 10.2% pme mesh/force 1.062 Step Time 34844000 69688.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53094e+03 2.44177e+04 1.81321e+04 1.83633e+02 3.47389e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55586e+04 -2.14092e+03 -2.58787e+05 6.00257e+02 -1.44031e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51407e+04 -8.88901e+04 1.23619e+06 2.95145e+02 1.18609e+02 Constr. rmsd 2.86331e-06 DD step 34844999 vol min/aver 0.332 load imb.: force 9.3% pme mesh/force 1.084 Step Time 34845000 69690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39200e+03 2.43318e+04 1.82574e+04 1.73772e+02 3.44398e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54451e+04 -1.90228e+03 -2.58848e+05 6.23992e+02 -1.44083e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51777e+04 -8.89049e+04 1.23608e+06 2.95343e+02 1.73268e+02 Constr. rmsd 3.02923e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34845999 vol min/aver 0.336! load imb.: force 12.9% pme mesh/force 1.117 Step Time 34846000 69692.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55869e+03 2.46439e+04 1.78937e+04 1.63321e+02 3.42265e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57768e+04 -2.29106e+03 -2.58995e+05 6.11886e+02 -1.44215e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52512e+04 -8.89641e+04 1.23617e+06 2.95736e+02 2.31826e+01 Constr. rmsd 2.93310e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34846999 vol min/aver 0.327! load imb.: force 12.2% pme mesh/force 1.074 Step Time 34847000 69694.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40461e+03 2.42813e+04 1.80448e+04 2.16074e+02 3.42486e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56649e+04 -1.85832e+03 -2.59337e+05 6.28773e+02 -1.44530e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51100e+04 -8.94200e+04 1.23630e+06 2.94980e+02 3.04958e+01 Constr. rmsd 3.08561e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34847999 vol min/aver 0.333! load imb.: force 10.3% pme mesh/force 1.106 Step Time 34848000 69696.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62767e+03 2.46553e+04 1.81480e+04 1.58756e+02 3.39645e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54329e+04 -2.96161e+03 -2.57650e+05 6.01285e+02 -1.43591e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53085e+04 -8.82826e+04 1.23632e+06 2.96043e+02 -2.61628e+02 Constr. rmsd 3.07806e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34848999 vol min/aver 0.321! load imb.: force 10.8% pme mesh/force 1.106 Step Time 34849000 69698.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49012e+03 2.43157e+04 1.81517e+04 1.87330e+02 3.44132e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54763e+04 -2.12044e+03 -2.58675e+05 6.41444e+02 -1.44092e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53993e+04 -8.86926e+04 1.23643e+06 2.96529e+02 1.81843e+02 Constr. rmsd 2.98933e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34849999 vol min/aver 0.330! load imb.: force 9.3% pme mesh/force 1.124 Step Time 34850000 69700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50596e+03 2.45711e+04 1.81816e+04 1.56629e+02 3.37812e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53608e+04 -2.45063e+03 -2.57650e+05 6.51527e+02 -1.43295e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55803e+04 -8.77144e+04 1.23636e+06 2.97498e+02 1.11695e+02 Constr. rmsd 3.01166e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34850999 vol min/aver 0.311! load imb.: force 8.4% pme mesh/force 1.098 Step Time 34851000 69702.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40209e+03 2.42576e+04 1.81548e+04 1.95164e+02 3.45308e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.52780e+04 -2.50233e+03 -2.57650e+05 6.15087e+02 -1.43796e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52339e+04 -8.85624e+04 1.23643e+06 2.95644e+02 3.52289e+02 Constr. rmsd 3.04603e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34851999 vol min/aver 0.314! load imb.: force 10.6% pme mesh/force 1.080 Step Time 34852000 69704.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.74692e+03 2.44053e+04 1.80930e+04 1.84331e+02 3.43635e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56954e+04 -1.98405e+03 -2.58821e+05 6.02931e+02 -1.43641e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53025e+04 -8.83384e+04 1.23653e+06 2.96011e+02 2.57568e+01 Constr. rmsd 2.91577e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34852999 vol min/aver 0.337! load imb.: force 9.3% pme mesh/force 1.050 Step Time 34853000 69706.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53223e+03 2.45234e+04 1.81126e+04 2.12579e+02 3.36177e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55505e+04 -2.10072e+03 -2.58583e+05 6.13557e+02 -1.43777e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48348e+04 -8.89425e+04 1.23657e+06 2.93507e+02 -2.44691e+02 Constr. rmsd 2.96692e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34853999 vol min/aver 0.341! load imb.: force 9.8% pme mesh/force 1.096 Step Time 34854000 69708.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36460e+03 2.43291e+04 1.81122e+04 2.37458e+02 3.40848e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56646e+04 -2.25277e+03 -2.58768e+05 6.10914e+02 -1.44294e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53795e+04 -8.89141e+04 1.23668e+06 2.96423e+02 -2.87855e+01 Constr. rmsd 2.85785e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34854999 vol min/aver 0.343! load imb.: force 13.8% pme mesh/force 1.104 Step Time 34855000 69710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35087e+03 2.43492e+04 1.80203e+04 2.11310e+02 3.46197e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54564e+04 -2.01675e+03 -2.58870e+05 5.90596e+02 -1.44446e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44171e+04 -9.00286e+04 1.23668e+06 2.91272e+02 6.74547e+02 Constr. rmsd 2.94720e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34855999 vol min/aver 0.345! load imb.: force 9.6% pme mesh/force 1.124 Step Time 34856000 69712.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40206e+03 2.41124e+04 1.80794e+04 2.01335e+02 3.48823e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57211e+04 -2.30248e+03 -2.58918e+05 5.79635e+02 -1.44637e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48051e+04 -8.98315e+04 1.23669e+06 2.93349e+02 4.90814e+02 Constr. rmsd 3.05026e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34856999 vol min/aver 0.329! load imb.: force 9.1% pme mesh/force 1.093 Step Time 34857000 69714.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52792e+03 2.41458e+04 1.80692e+04 2.29891e+02 3.46882e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57396e+04 -2.20767e+03 -2.59385e+05 6.32185e+02 -1.44780e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47339e+04 -9.00458e+04 1.23677e+06 2.92967e+02 2.02054e+02 Constr. rmsd 2.87261e-06 DD step 34857999 vol min/aver 0.334 load imb.: force 13.6% pme mesh/force 1.111 Step Time 34858000 69716.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44667e+03 2.43062e+04 1.80944e+04 2.06150e+02 3.41439e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56224e+04 -3.36056e+03 -2.58016e+05 6.27804e+02 -1.44659e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50761e+04 -8.95829e+04 1.23683e+06 2.94799e+02 -5.86201e+02 Constr. rmsd 3.04320e-06 DD step 34858999 vol min/aver 0.341 load imb.: force 8.8% pme mesh/force 1.056 Step Time 34859000 69718.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52037e+03 2.38041e+04 1.83008e+04 1.83517e+02 3.52561e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54615e+04 -1.60295e+03 -2.59896e+05 6.28446e+02 -1.45075e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45262e+04 -9.05485e+04 1.23698e+06 2.91855e+02 4.83842e+02 Constr. rmsd 2.85797e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34859999 vol min/aver 0.340! load imb.: force 10.5% pme mesh/force 1.131 Step Time 34860000 69720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44042e+03 2.41166e+04 1.81060e+04 2.05092e+02 3.39801e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55856e+04 -2.46554e+03 -2.58183e+05 6.37847e+02 -1.44159e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44557e+04 -8.97038e+04 1.23682e+06 2.91478e+02 2.27331e+02 Constr. rmsd 2.99915e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34860999 vol min/aver 0.334! load imb.: force 8.3% pme mesh/force 1.112 Step Time 34861000 69722.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45022e+03 2.45475e+04 1.80734e+04 1.89079e+02 3.31449e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55821e+04 -2.41530e+03 -2.58263e+05 5.96579e+02 -1.43925e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55472e+04 -8.83777e+04 1.23679e+06 2.97320e+02 -4.23690e+02 Constr. rmsd 3.13854e-06 DD step 34861999 vol min/aver 0.334 load imb.: force 10.1% pme mesh/force 1.115 Step Time 34862000 69724.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61142e+03 2.43821e+04 1.81052e+04 1.79690e+02 3.43171e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55548e+04 -2.36912e+03 -2.58400e+05 6.14288e+02 -1.43890e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49465e+04 -8.89432e+04 1.23673e+06 2.94105e+02 -1.85869e+02 Constr. rmsd 3.07648e-06 DD step 34862999 vol min/aver 0.333 load imb.: force 11.2% pme mesh/force 1.090 Step Time 34863000 69726.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26559e+03 2.43083e+04 1.81234e+04 2.47639e+02 3.55128e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57878e+04 -2.26197e+03 -2.59234e+05 6.34836e+02 -1.44577e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50234e+04 -8.95536e+04 1.23671e+06 2.94517e+02 2.93937e+02 Constr. rmsd 2.93717e-06 DD step 34863999 vol min/aver 0.331 load imb.: force 10.5% pme mesh/force 1.087 Step Time 34864000 69728.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68819e+03 2.44387e+04 1.81278e+04 1.78293e+02 3.35968e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54584e+04 -2.12330e+03 -2.58878e+05 6.47822e+02 -1.44103e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51312e+04 -8.89717e+04 1.23710e+06 2.95094e+02 2.92452e+02 Constr. rmsd 2.88934e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34864999 vol min/aver 0.328! load imb.: force 10.4% pme mesh/force 1.116 Step Time 34865000 69730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55563e+03 2.39843e+04 1.81446e+04 1.86074e+02 3.50654e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59434e+04 -2.62209e+03 -2.59180e+05 6.15302e+02 -1.44866e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49478e+04 -8.99180e+04 1.23709e+06 2.94112e+02 -2.97202e+02 Constr. rmsd 3.08367e-06 DD step 34865999 vol min/aver 0.327 load imb.: force 11.7% pme mesh/force 1.100 Step Time 34866000 69732.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45623e+03 2.40001e+04 1.81702e+04 1.67085e+02 3.44155e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57156e+04 -1.76308e+03 -2.59880e+05 6.45981e+02 -1.45047e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49917e+04 -9.00550e+04 1.23713e+06 2.94347e+02 3.92474e+02 Constr. rmsd 3.01640e-06 DD step 34866999 vol min/aver 0.330 load imb.: force 11.5% pme mesh/force 1.047 Step Time 34867000 69734.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26544e+03 2.44005e+04 1.81652e+04 1.98126e+02 3.33463e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56114e+04 -2.36422e+03 -2.59245e+05 6.10774e+02 -1.45023e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49569e+04 -9.00664e+04 1.23718e+06 2.94161e+02 -3.02753e+02 Constr. rmsd 2.91096e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34867999 vol min/aver 0.307! load imb.: force 12.6% pme mesh/force 1.111 Step Time 34868000 69736.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45638e+03 2.42058e+04 1.81237e+04 1.62789e+02 3.40726e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56027e+04 -1.98537e+03 -2.60209e+05 6.20863e+02 -1.45615e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44529e+04 -9.11621e+04 1.23734e+06 2.91463e+02 7.83212e+01 Constr. rmsd 2.86810e-06 DD step 34868999 vol min/aver 0.314 load imb.: force 9.6% pme mesh/force 1.106 Step Time 34869000 69738.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39289e+03 2.35788e+04 1.81178e+04 2.00539e+02 3.55433e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58238e+04 -2.39703e+03 -2.59915e+05 6.11085e+02 -1.46032e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45004e+04 -9.15321e+04 1.23720e+06 2.91717e+02 -7.35007e+01 Constr. rmsd 2.94958e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34869999 vol min/aver 0.324! load imb.: force 11.4% pme mesh/force 1.089 Step Time 34870000 69740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31861e+03 2.43072e+04 1.80617e+04 1.70674e+02 3.42925e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57224e+04 -2.27047e+03 -2.59121e+05 6.30042e+02 -1.44752e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54121e+04 -8.93395e+04 1.23721e+06 2.96597e+02 2.88748e+02 Constr. rmsd 2.98795e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34870999 vol min/aver 0.321! load imb.: force 11.2% pme mesh/force 1.081 Step Time 34871000 69742.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60052e+03 2.45874e+04 1.82574e+04 1.98287e+02 3.46357e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53944e+04 -2.50859e+03 -2.57627e+05 5.97057e+02 -1.43037e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51434e+04 -8.78932e+04 1.23731e+06 2.95159e+02 3.30595e+00 Constr. rmsd 2.97189e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34871999 vol min/aver 0.311! load imb.: force 10.3% pme mesh/force 1.087 Step Time 34872000 69744.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47167e+03 2.43512e+04 1.81615e+04 1.50023e+02 3.44642e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56831e+04 -2.77853e+03 -2.57465e+05 6.02589e+02 -1.43377e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64716e+04 -8.69053e+04 1.23710e+06 3.02269e+02 1.52099e+01 Constr. rmsd 3.15205e-06 DD step 34872999 vol min/aver 0.332 load imb.: force 10.3% pme mesh/force 1.129 Step Time 34873000 69746.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40252e+03 2.41575e+04 1.81003e+04 1.96896e+02 3.46253e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.52586e+04 -1.84408e+03 -2.59072e+05 6.05788e+02 -1.44732e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55200e+04 -8.92118e+04 1.23702e+06 2.97175e+02 -1.53605e+02 Constr. rmsd 2.96156e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34873999 vol min/aver 0.313! load imb.: force 10.6% pme mesh/force 1.071 Step Time 34874000 69748.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44192e+03 2.40464e+04 1.81676e+04 2.00795e+02 3.46066e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54148e+04 -2.73618e+03 -2.57732e+05 6.28051e+02 -1.44108e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57022e+04 -8.84053e+04 1.23695e+06 2.98150e+02 -4.46099e+02 Constr. rmsd 2.99964e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34874999 vol min/aver 0.347! load imb.: force 9.0% pme mesh/force 1.066 Step Time 34875000 69750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63585e+03 2.44269e+04 1.80091e+04 1.66689e+02 3.35362e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55916e+04 -2.35389e+03 -2.58252e+05 6.11198e+02 -1.43811e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49325e+04 -8.88786e+04 1.23706e+06 2.94030e+02 -3.70178e+02 Constr. rmsd 2.86743e-06 DD step 34875999 vol min/aver 0.341 load imb.: force 9.3% pme mesh/force 1.105 Step Time 34876000 69752.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63148e+03 2.41401e+04 1.80216e+04 1.80668e+02 3.48561e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56775e+04 -2.54184e+03 -2.57662e+05 6.49066e+02 -1.43418e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48503e+04 -8.85673e+04 1.23704e+06 2.93591e+02 -2.87953e+01 Constr. rmsd 2.96546e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34876999 vol min/aver 0.343! load imb.: force 12.2% pme mesh/force 1.120 Step Time 34877000 69754.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44705e+03 2.40782e+04 1.80904e+04 2.13300e+02 3.42838e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56258e+04 -2.16780e+03 -2.58613e+05 6.64035e+02 -1.44234e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49519e+04 -8.92818e+04 1.23719e+06 2.94134e+02 -5.79451e+01 Constr. rmsd 2.93623e-06 DD step 34877999 vol min/aver 0.334 load imb.: force 11.0% pme mesh/force 1.098 Step Time 34878000 69756.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46298e+03 2.39639e+04 1.78676e+04 1.74481e+02 3.36104e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55903e+04 -1.54093e+03 -2.59563e+05 6.53795e+02 -1.45030e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51406e+04 -8.98890e+04 1.23707e+06 2.95144e+02 -2.33678e+02 Constr. rmsd 2.94167e-06 DD step 34878999 vol min/aver 0.323 load imb.: force 10.3% pme mesh/force 1.108 Step Time 34879000 69758.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50224e+03 2.43138e+04 1.80702e+04 2.24009e+02 3.39751e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56168e+04 -2.21995e+03 -2.57969e+05 6.52224e+02 -1.43412e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51572e+04 -8.82551e+04 1.23726e+06 2.95233e+02 -4.21496e+02 Constr. rmsd 2.97873e-06 DD step 34879999 vol min/aver 0.344 load imb.: force 10.2% pme mesh/force 1.092 Step Time 34880000 69760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49625e+03 2.44359e+04 1.81644e+04 1.62392e+02 3.44058e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56968e+04 -1.85971e+03 -2.59424e+05 5.81817e+02 -1.44306e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52337e+04 -8.90720e+04 1.23743e+06 2.95642e+02 2.95223e+02 Constr. rmsd 3.09259e-06 DD step 34880999 vol min/aver 0.316 load imb.: force 14.0% pme mesh/force 1.079 Step Time 34881000 69762.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66730e+03 2.47246e+04 1.80111e+04 1.85332e+02 3.41733e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55880e+04 -2.49624e+03 -2.58326e+05 5.95548e+02 -1.43633e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54060e+04 -8.82272e+04 1.23744e+06 2.96565e+02 -2.70820e+02 Constr. rmsd 3.00164e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34881999 vol min/aver 0.328! load imb.: force 10.5% pme mesh/force 1.094 Step Time 34882000 69764.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58495e+03 2.43793e+04 1.80136e+04 1.82679e+02 3.31667e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55433e+04 -2.96812e+03 -2.57749e+05 6.32603e+02 -1.44064e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56768e+04 -8.83870e+04 1.23750e+06 2.98014e+02 -1.74025e+02 Constr. rmsd 3.03820e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34882999 vol min/aver 0.319! load imb.: force 10.0% pme mesh/force 1.106 Step Time 34883000 69766.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52651e+03 2.46392e+04 1.79947e+04 1.70873e+02 3.36226e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56490e+04 -2.71413e+03 -2.57635e+05 6.13228e+02 -1.43394e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49144e+04 -8.84793e+04 1.23765e+06 2.93933e+02 -2.89213e+02 Constr. rmsd 2.97703e-06 DD step 34883999 vol min/aver 0.321 load imb.: force 9.1% pme mesh/force 1.109 Step Time 34884000 69768.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39616e+03 2.44377e+04 1.80996e+04 1.98725e+02 3.50200e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57536e+04 -2.14409e+03 -2.58408e+05 5.85657e+02 -1.43579e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56683e+04 -8.79103e+04 1.23755e+06 2.97969e+02 -9.84224e+01 Constr. rmsd 3.04648e-06 DD step 34884999 vol min/aver 0.328 load imb.: force 11.9% pme mesh/force 1.102 Step Time 34885000 69770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56200e+03 2.46747e+04 1.80239e+04 2.16567e+02 3.40113e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56732e+04 -2.22548e+03 -2.58043e+05 6.00386e+02 -1.43117e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54921e+04 -8.76248e+04 1.23766e+06 2.97025e+02 -1.58779e+02 Constr. rmsd 2.99441e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34885999 vol min/aver 0.333! load imb.: force 12.4% pme mesh/force 1.072 Step Time 34886000 69772.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27982e+03 2.41639e+04 1.79600e+04 1.82575e+02 3.39748e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59085e+04 -2.30036e+03 -2.58234e+05 5.94568e+02 -1.44048e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51102e+04 -8.89378e+04 1.23758e+06 2.94982e+02 2.42256e+01 Constr. rmsd 3.06526e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34886999 vol min/aver 0.326! load imb.: force 9.5% pme mesh/force 1.097 Step Time 34887000 69774.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41694e+03 2.46229e+04 1.79586e+04 1.58014e+02 3.45740e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58331e+04 -1.99705e+03 -2.58595e+05 5.95130e+02 -1.43550e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57363e+04 -8.78142e+04 1.23766e+06 2.98332e+02 7.09511e+02 Constr. rmsd 3.07110e-06 DD step 34887999 vol min/aver 0.328 load imb.: force 8.9% pme mesh/force 1.074 Step Time 34888000 69776.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39362e+03 2.43476e+04 1.80364e+04 1.58085e+02 3.51826e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58290e+04 -1.95401e+03 -2.59317e+05 6.12856e+02 -1.44375e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49558e+04 -8.94197e+04 1.23785e+06 2.94155e+02 2.56553e+02 Constr. rmsd 3.08940e-06 DD step 34888999 vol min/aver 0.339 load imb.: force 9.7% pme mesh/force 1.090 Step Time 34889000 69778.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33903e+03 2.42240e+04 1.79327e+04 1.59402e+02 3.40816e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59249e+04 -1.95404e+03 -2.58977e+05 6.02158e+02 -1.44341e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55904e+04 -8.87505e+04 1.23785e+06 2.97552e+02 3.77763e+02 Constr. rmsd 3.01782e-06 DD step 34889999 vol min/aver 0.316 load imb.: force 9.0% pme mesh/force 1.104 Step Time 34890000 69780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.78493e+03 2.44059e+04 1.79387e+04 1.90878e+02 3.40041e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56526e+04 -2.28903e+03 -2.58623e+05 6.35703e+02 -1.43903e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49655e+04 -8.89376e+04 1.23783e+06 2.94207e+02 -7.67746e+02 Constr. rmsd 2.98705e-06 DD step 34890999 vol min/aver 0.328 load imb.: force 11.0% pme mesh/force 1.129 Step Time 34891000 69782.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50968e+03 2.41874e+04 1.78825e+04 2.04867e+02 3.40829e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57348e+04 -2.13346e+03 -2.59279e+05 5.94949e+02 -1.44890e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57642e+04 -8.91258e+04 1.23793e+06 2.98482e+02 9.28734e+01 Constr. rmsd 2.93874e-06 DD step 34891999 vol min/aver 0.309 load imb.: force 11.6% pme mesh/force 1.098 Step Time 34892000 69784.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45453e+03 2.44283e+04 1.79900e+04 2.11359e+02 3.51905e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57417e+04 -1.92262e+03 -2.59708e+05 5.95669e+02 -1.44690e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55931e+04 -8.90973e+04 1.23791e+06 2.97566e+02 3.54408e+02 Constr. rmsd 2.93903e-06 DD step 34892999 vol min/aver 0.328 load imb.: force 9.9% pme mesh/force 1.094 Step Time 34893000 69786.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46635e+03 2.46206e+04 1.80793e+04 1.61467e+02 3.36694e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58501e+04 -2.77788e+03 -2.57446e+05 6.21201e+02 -1.43058e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51983e+04 -8.78594e+04 1.23782e+06 2.95453e+02 -1.30925e+02 Constr. rmsd 3.06995e-06 DD step 34893999 vol min/aver 0.325 load imb.: force 11.4% pme mesh/force 1.101 Step Time 34894000 69788.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47294e+03 2.45105e+04 1.80335e+04 1.74769e+02 3.47635e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56979e+04 -2.59777e+03 -2.58241e+05 6.25978e+02 -1.43846e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55082e+04 -8.83381e+04 1.23801e+06 2.97112e+02 -3.25716e+02 Constr. rmsd 3.09075e-06 DD step 34894999 vol min/aver 0.319 load imb.: force 10.6% pme mesh/force 1.112 Step Time 34895000 69790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60899e+03 2.41829e+04 1.81840e+04 2.09046e+02 3.45298e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56929e+04 -2.77264e+03 -2.57687e+05 6.12644e+02 -1.43517e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50320e+04 -8.84847e+04 1.23787e+06 2.94563e+02 -2.92374e+01 Constr. rmsd 3.18310e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34895999 vol min/aver 0.329! load imb.: force 12.8% pme mesh/force 1.094 Step Time 34896000 69792.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46785e+03 2.40542e+04 1.79628e+04 1.86372e+02 3.32501e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58140e+04 -2.09499e+03 -2.58776e+05 6.30395e+02 -1.44430e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44940e+04 -8.99363e+04 1.23792e+06 2.91683e+02 -2.60810e+02 Constr. rmsd 2.87871e-06 DD step 34896999 vol min/aver 0.344 load imb.: force 9.4% pme mesh/force 1.141 Step Time 34897000 69794.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35013e+03 2.41893e+04 1.80223e+04 1.96065e+02 3.34357e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56508e+04 -2.38077e+03 -2.58300e+05 6.02606e+02 -1.44326e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55613e+04 -8.87651e+04 1.23793e+06 2.97396e+02 -6.46634e+02 Constr. rmsd 3.12701e-06 DD step 34897999 vol min/aver 0.338 load imb.: force 12.8% pme mesh/force 1.114 Step Time 34898000 69796.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64331e+03 2.43934e+04 1.81300e+04 1.74295e+02 3.51356e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57732e+04 -2.92666e+03 -2.58222e+05 5.87825e+02 -1.43933e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55295e+04 -8.84039e+04 1.23810e+06 2.97226e+02 -3.58918e+02 Constr. rmsd 3.01980e-06 DD step 34898999 vol min/aver 0.339 load imb.: force 9.8% pme mesh/force 1.099 Step Time 34899000 69798.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59591e+03 2.44236e+04 1.79734e+04 1.94586e+02 3.39766e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57457e+04 -2.03600e+03 -2.59169e+05 6.33025e+02 -1.44241e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50703e+04 -8.91707e+04 1.23826e+06 2.94768e+02 1.64170e+02 Constr. rmsd 2.90017e-06 DD step 34899999 vol min/aver 0.335 load imb.: force 12.3% pme mesh/force 1.108 Step Time 34900000 69800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56011e+03 2.43032e+04 1.83212e+04 1.51842e+02 3.45309e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57866e+04 -2.55893e+03 -2.58708e+05 6.30245e+02 -1.44060e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55105e+04 -8.85498e+04 1.23841e+06 2.97124e+02 3.98992e+02 Constr. rmsd 2.96063e-06 DD step 34900999 vol min/aver 0.334 load imb.: force 8.9% pme mesh/force 1.109 Step Time 34901000 69802.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72163e+03 2.44466e+04 1.82486e+04 2.38598e+02 3.49582e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57629e+04 -3.01062e+03 -2.57974e+05 6.44608e+02 -1.43426e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60680e+04 -8.73582e+04 1.23851e+06 3.00108e+02 2.73922e+02 Constr. rmsd 3.12040e-06 DD step 34901999 vol min/aver 0.333 load imb.: force 9.6% pme mesh/force 1.091 Step Time 34902000 69804.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48021e+03 2.47891e+04 1.82715e+04 2.17306e+02 3.35646e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58748e+04 -2.89839e+03 -2.58099e+05 5.95284e+02 -1.43413e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57409e+04 -8.76717e+04 1.23855e+06 2.98358e+02 8.82281e+01 Constr. rmsd 3.01556e-06 DD step 34902999 vol min/aver 0.334 load imb.: force 11.3% pme mesh/force 1.074 Step Time 34903000 69806.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67894e+03 2.43299e+04 1.78905e+04 1.48175e+02 3.44114e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58812e+04 -1.79993e+03 -2.58642e+05 6.65484e+02 -1.43406e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53635e+04 -8.80427e+04 1.23860e+06 2.96337e+02 5.29653e+02 Constr. rmsd 3.10447e-06 DD step 34903999 vol min/aver 0.344 load imb.: force 10.2% pme mesh/force 1.113 Step Time 34904000 69808.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60536e+03 2.42178e+04 1.80805e+04 2.05434e+02 3.47594e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60531e+04 -3.36245e+03 -2.58080e+05 6.16276e+02 -1.44188e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56869e+04 -8.85010e+04 1.23850e+06 2.98068e+02 -4.60982e+02 Constr. rmsd 3.05250e-06 DD step 34904999 vol min/aver 0.326 load imb.: force 10.5% pme mesh/force 1.101 Step Time 34905000 69810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42862e+03 2.42653e+04 1.80750e+04 1.85505e+02 3.54818e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60792e+04 -2.85087e+03 -2.58217e+05 6.32677e+02 -1.43854e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56838e+04 -8.81700e+04 1.23850e+06 2.98052e+02 1.66784e+02 Constr. rmsd 3.06033e-06 DD step 34905999 vol min/aver 0.330 load imb.: force 9.1% pme mesh/force 1.122 Step Time 34906000 69812.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48041e+03 2.44303e+04 1.79910e+04 1.86924e+02 3.43295e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59204e+04 -2.51928e+03 -2.58585e+05 5.85401e+02 -1.44077e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46698e+04 -8.94075e+04 1.23853e+06 2.92624e+02 1.25376e+02 Constr. rmsd 3.08367e-06 DD step 34906999 vol min/aver 0.341 load imb.: force 13.0% pme mesh/force 1.092 Step Time 34907000 69814.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42275e+03 2.47138e+04 1.81724e+04 1.89046e+02 3.47337e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58303e+04 -2.23851e+03 -2.58804e+05 6.01109e+02 -1.43640e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56475e+04 -8.79926e+04 1.23864e+06 2.97857e+02 3.76155e+02 Constr. rmsd 3.02707e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34907999 vol min/aver 0.337! load imb.: force 8.4% pme mesh/force 1.119 Step Time 34908000 69816.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46252e+03 2.42643e+04 1.79748e+04 1.93385e+02 3.40775e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58807e+04 -1.57372e+03 -2.59784e+05 5.73697e+02 -1.44601e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53775e+04 -8.92233e+04 1.23867e+06 2.96412e+02 2.51843e+02 Constr. rmsd 3.10938e-06 DD step 34908999 vol min/aver 0.311 load imb.: force 10.5% pme mesh/force 1.075 Step Time 34909000 69818.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44869e+03 2.44375e+04 1.82115e+04 1.98387e+02 3.54150e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61345e+04 -2.64290e+03 -2.58564e+05 6.09766e+02 -1.43625e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50196e+04 -8.86054e+04 1.23871e+06 2.94496e+02 4.78761e+02 Constr. rmsd 2.92895e-06 DD step 34909999 vol min/aver 0.332 load imb.: force 9.1% pme mesh/force 1.097 Step Time 34910000 69820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40431e+03 2.45404e+04 1.82329e+04 1.95729e+02 3.50989e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55531e+04 -2.65999e+03 -2.57560e+05 6.13544e+02 -1.43170e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53343e+04 -8.78362e+04 1.23868e+06 2.96181e+02 5.33332e+02 Constr. rmsd 3.15828e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34910999 vol min/aver 0.323! load imb.: force 14.0% pme mesh/force 1.071 Step Time 34911000 69822.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39608e+03 2.41737e+04 1.80261e+04 1.96711e+02 3.42397e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61157e+04 -2.56999e+03 -2.58306e+05 6.40200e+02 -1.43904e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52392e+04 -8.86645e+04 1.23875e+06 2.95672e+02 1.30960e+02 Constr. rmsd 3.00151e-06 DD step 34911999 vol min/aver 0.298 load imb.: force 13.4% pme mesh/force 1.084 Step Time 34912000 69824.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48503e+03 2.38661e+04 1.81821e+04 1.34669e+02 3.49481e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59982e+04 -2.89248e+03 -2.58589e+05 6.07336e+02 -1.44714e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50843e+04 -8.96293e+04 1.23886e+06 2.94843e+02 2.05192e+02 Constr. rmsd 2.88326e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34912999 vol min/aver 0.266! load imb.: force 12.0% pme mesh/force 1.099 Step Time 34913000 69826.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50969e+03 2.44482e+04 1.80379e+04 2.01852e+02 3.38420e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57883e+04 -2.63144e+03 -2.58728e+05 5.64488e+02 -1.44425e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45851e+04 -8.98401e+04 1.23897e+06 2.92171e+02 -1.04411e+02 Constr. rmsd 3.06053e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34913999 vol min/aver 0.287! load imb.: force 10.5% pme mesh/force 1.094 Step Time 34914000 69828.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67514e+03 2.43669e+04 1.80552e+04 1.78925e+02 3.47869e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58745e+04 -2.43314e+03 -2.58789e+05 6.24276e+02 -1.43968e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57813e+04 -8.81870e+04 1.23893e+06 2.98574e+02 6.96654e+01 Constr. rmsd 2.96380e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34914999 vol min/aver 0.308! load imb.: force 9.8% pme mesh/force 1.105 Step Time 34915000 69830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42518e+03 2.43920e+04 1.79723e+04 1.97954e+02 3.48738e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58030e+04 -2.75578e+03 -2.58144e+05 6.09178e+02 -1.44013e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52126e+04 -8.88006e+04 1.23890e+06 2.95529e+02 1.70498e+02 Constr. rmsd 2.99007e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34915999 vol min/aver 0.327! load imb.: force 13.8% pme mesh/force 1.074 Step Time 34916000 69832.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42917e+03 2.44202e+04 1.80861e+04 1.68129e+02 3.48955e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56769e+04 -1.73781e+03 -2.59659e+05 5.87998e+02 -1.44539e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53069e+04 -8.92321e+04 1.23887e+06 2.96034e+02 2.68703e+02 Constr. rmsd 3.04510e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34916999 vol min/aver 0.343! load imb.: force 11.7% pme mesh/force 1.104 Step Time 34917000 69834.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55887e+03 2.43413e+04 1.79983e+04 2.02608e+02 3.54538e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58345e+04 -2.53289e+03 -2.58318e+05 6.11331e+02 -1.43759e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54034e+04 -8.83552e+04 1.23904e+06 2.96551e+02 -2.29988e+02 Constr. rmsd 3.02153e-06 DD step 34917999 vol min/aver 0.322 load imb.: force 8.8% pme mesh/force 1.113 Step Time 34918000 69836.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56889e+03 2.45181e+04 1.81854e+04 1.80639e+02 3.37178e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57343e+04 -2.60741e+03 -2.58287e+05 6.26885e+02 -1.43709e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60214e+04 -8.76872e+04 1.23907e+06 2.99859e+02 -1.61700e+02 Constr. rmsd 3.14386e-06 DD step 34918999 vol min/aver 0.325 load imb.: force 8.8% pme mesh/force 1.103 Step Time 34919000 69838.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64508e+03 2.43749e+04 1.82575e+04 1.84106e+02 3.32306e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57114e+04 -2.24555e+03 -2.58810e+05 5.92051e+02 -1.43968e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52489e+04 -8.87190e+04 1.23906e+06 2.95724e+02 -1.13583e+02 Constr. rmsd 2.87977e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34919999 vol min/aver 0.322! load imb.: force 11.7% pme mesh/force 1.079 Step Time 34920000 69840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38514e+03 2.41290e+04 1.81628e+04 2.22156e+02 3.29888e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56235e+04 -2.19492e+03 -2.59049e+05 6.33239e+02 -1.44789e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53906e+04 -8.93987e+04 1.23907e+06 2.96482e+02 -3.03059e+02 Constr. rmsd 2.93372e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34920999 vol min/aver 0.334! load imb.: force 14.3% pme mesh/force 1.079 Step Time 34921000 69842.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53545e+03 2.43722e+04 1.81620e+04 1.80371e+02 3.39299e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54909e+04 -2.83636e+03 -2.57921e+05 6.10137e+02 -1.44013e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56416e+04 -8.83717e+04 1.23922e+06 2.97826e+02 -3.80103e+02 Constr. rmsd 3.00228e-06 DD step 34921999 vol min/aver 0.299 load imb.: force 8.0% pme mesh/force 1.095 Step Time 34922000 69844.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27746e+03 2.42310e+04 1.80385e+04 1.91026e+02 3.40504e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56453e+04 -2.08025e+03 -2.59140e+05 6.13781e+02 -1.44818e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50979e+04 -8.97200e+04 1.23929e+06 2.94915e+02 4.06981e+02 Constr. rmsd 2.89389e-06 DD step 34922999 vol min/aver 0.314 load imb.: force 10.4% pme mesh/force 1.106 Step Time 34923000 69846.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58507e+03 2.44632e+04 1.81482e+04 1.92961e+02 3.43263e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55698e+04 -2.87612e+03 -2.58203e+05 5.89079e+02 -1.44098e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51032e+04 -8.89948e+04 1.23927e+06 2.94944e+02 1.32156e+02 Constr. rmsd 2.92461e-06 DD step 34923999 vol min/aver 0.314 load imb.: force 7.0% pme mesh/force 1.130 Step Time 34924000 69848.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64208e+03 2.44529e+04 1.80067e+04 2.15483e+02 3.36538e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54376e+04 -2.21862e+03 -2.57885e+05 6.54475e+02 -1.43329e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52217e+04 -8.81075e+04 1.23921e+06 2.95578e+02 3.39179e+02 Constr. rmsd 3.11694e-06 DD step 34924999 vol min/aver 0.331 load imb.: force 9.6% pme mesh/force 1.110 Step Time 34925000 69850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32224e+03 2.40442e+04 1.80392e+04 1.51027e+02 3.48082e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55708e+04 -2.76798e+03 -2.58440e+05 6.04173e+02 -1.44995e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51276e+04 -8.98675e+04 1.23921e+06 2.95075e+02 3.78097e+02 Constr. rmsd 3.01375e-06 DD step 34925999 vol min/aver 0.313 load imb.: force 11.2% pme mesh/force 1.068 Step Time 34926000 69852.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54267e+03 2.41946e+04 1.80024e+04 2.13769e+02 3.43313e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58112e+04 -2.66566e+03 -2.57957e+05 5.88881e+02 -1.43836e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53600e+04 -8.84756e+04 1.23931e+06 2.96318e+02 3.19650e+01 Constr. rmsd 3.08012e-06 DD step 34926999 vol min/aver 0.315 load imb.: force 11.0% pme mesh/force 1.110 Step Time 34927000 69854.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49095e+03 2.45043e+04 1.83258e+04 2.25897e+02 3.49548e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58701e+04 -2.74504e+03 -2.57710e+05 6.50460e+02 -1.42892e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50475e+04 -8.78449e+04 1.23927e+06 2.94646e+02 -5.10920e+02 Constr. rmsd 3.07718e-06 DD step 34927999 vol min/aver 0.322 load imb.: force 10.4% pme mesh/force 1.132 Step Time 34928000 69856.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55607e+03 2.44639e+04 1.81359e+04 1.85650e+02 3.54972e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58807e+04 -2.97062e+03 -2.57958e+05 6.16866e+02 -1.43540e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50705e+04 -8.84694e+04 1.23943e+06 2.94769e+02 1.87603e+02 Constr. rmsd 2.97633e-06 DD step 34928999 vol min/aver 0.312 load imb.: force 8.9% pme mesh/force 1.085 Step Time 34929000 69858.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55219e+03 2.43686e+04 1.78654e+04 1.84656e+02 3.40971e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59333e+04 -1.94548e+03 -2.58967e+05 6.57521e+02 -1.43941e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55293e+04 -8.84117e+04 1.23947e+06 2.97225e+02 6.76647e+02 Constr. rmsd 3.16903e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34929999 vol min/aver 0.327! load imb.: force 10.8% pme mesh/force 1.118 Step Time 34930000 69860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47126e+03 2.47043e+04 1.82331e+04 2.02815e+02 3.39805e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54339e+04 -2.43132e+03 -2.58223e+05 6.16274e+02 -1.43595e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50179e+04 -8.85770e+04 1.23958e+06 2.94488e+02 -2.27462e+02 Constr. rmsd 2.97607e-06 DD step 34930999 vol min/aver 0.344 load imb.: force 11.2% pme mesh/force 1.055 Step Time 34931000 69862.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53023e+03 2.42513e+04 1.80769e+04 2.38423e+02 3.46830e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56324e+04 -2.37386e+03 -2.59227e+05 6.09078e+02 -1.44794e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54962e+04 -8.92976e+04 1.23965e+06 2.97047e+02 1.32238e+02 Constr. rmsd 2.96183e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34931999 vol min/aver 0.349! load imb.: force 11.0% pme mesh/force 1.092 Step Time 34932000 69864.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49490e+03 2.44678e+04 1.82775e+04 1.81731e+02 3.39486e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56161e+04 -2.33589e+03 -2.58773e+05 6.42316e+02 -1.44033e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59027e+04 -8.81306e+04 1.23965e+06 2.99223e+02 3.32532e+02 Constr. rmsd 3.01111e-06 DD step 34932999 vol min/aver 0.334 load imb.: force 7.4% pme mesh/force 1.106 Step Time 34933000 69866.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53406e+03 2.46096e+04 1.81135e+04 1.75860e+02 3.33282e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56138e+04 -2.50134e+03 -2.58118e+05 6.03832e+02 -1.43636e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54019e+04 -8.82340e+04 1.23961e+06 2.96543e+02 -2.86003e+02 Constr. rmsd 3.08819e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34933999 vol min/aver 0.329! load imb.: force 9.6% pme mesh/force 1.077 Step Time 34934000 69868.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49172e+03 2.50544e+04 1.82069e+04 1.92507e+02 3.35929e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56602e+04 -2.49662e+03 -2.58730e+05 6.20429e+02 -1.43641e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61225e+04 -8.75183e+04 1.23978e+06 3.00400e+02 -9.79726e+01 Constr. rmsd 2.96525e-06 DD step 34934999 vol min/aver 0.320 load imb.: force 10.7% pme mesh/force 1.100 Step Time 34935000 69870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59957e+03 2.43315e+04 1.78315e+04 2.24424e+02 3.35231e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58921e+04 -2.92577e+03 -2.57823e+05 6.06652e+02 -1.43911e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57468e+04 -8.81642e+04 1.23984e+06 2.98389e+02 -1.48146e+02 Constr. rmsd 3.04557e-06 DD step 34935999 vol min/aver 0.311 load imb.: force 10.8% pme mesh/force 1.097 Step Time 34936000 69872.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42000e+03 2.46726e+04 1.81269e+04 1.84705e+02 3.36994e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59990e+04 -1.93837e+03 -2.59135e+05 6.40966e+02 -1.43659e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46452e+04 -8.90138e+04 1.23995e+06 2.92492e+02 2.03346e+02 Constr. rmsd 2.83311e-06 DD step 34936999 vol min/aver 0.309 load imb.: force 9.5% pme mesh/force 1.111 Step Time 34937000 69874.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40766e+03 2.43365e+04 1.81110e+04 2.10250e+02 3.35617e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56849e+04 -2.12565e+03 -2.59745e+05 5.72429e+02 -1.45192e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46691e+04 -9.05230e+04 1.24000e+06 2.92620e+02 -8.32920e+01 Constr. rmsd 2.88135e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34937999 vol min/aver 0.304! load imb.: force 10.5% pme mesh/force 1.091 Step Time 34938000 69876.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51170e+03 2.41644e+04 1.80768e+04 1.76236e+02 3.29301e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58770e+04 -2.52705e+03 -2.59858e+05 6.00700e+02 -1.45686e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48451e+04 -9.08405e+04 1.24005e+06 2.93562e+02 -2.50132e+02 Constr. rmsd 2.96195e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34938999 vol min/aver 0.333! load imb.: force 9.9% pme mesh/force 1.068 Step Time 34939000 69878.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48980e+03 2.44898e+04 1.79878e+04 1.85240e+02 3.31986e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57010e+04 -2.86422e+03 -2.58756e+05 6.43118e+02 -1.44804e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42759e+04 -9.05276e+04 1.24015e+06 2.90516e+02 -2.15140e+02 Constr. rmsd 2.88417e-06 DD step 34939999 vol min/aver 0.342 load imb.: force 8.0% pme mesh/force 1.101 Step Time 34940000 69880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29236e+03 2.46072e+04 1.81031e+04 2.10152e+02 3.38770e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58358e+04 -3.20121e+03 -2.58361e+05 6.51454e+02 -1.44475e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52600e+04 -8.92145e+04 1.24015e+06 2.95783e+02 4.41167e+02 Constr. rmsd 3.17139e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34940999 vol min/aver 0.340! load imb.: force 8.4% pme mesh/force 1.111 Step Time 34941000 69882.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38723e+03 2.40116e+04 1.80791e+04 1.97906e+02 3.43781e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57891e+04 -2.29770e+03 -2.59364e+05 6.17000e+02 -1.45142e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52265e+04 -8.99152e+04 1.24001e+06 2.95604e+02 6.82401e+02 Constr. rmsd 2.98309e-06 DD step 34941999 vol min/aver 0.334 load imb.: force 13.6% pme mesh/force 1.093 Step Time 34942000 69884.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52809e+03 2.39280e+04 1.79981e+04 2.12168e+02 3.42161e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59548e+04 -2.52593e+03 -2.59233e+05 6.02582e+02 -1.45114e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58270e+04 -8.92866e+04 1.24021e+06 2.98818e+02 -6.93539e+01 Constr. rmsd 2.97070e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34942999 vol min/aver 0.332! load imb.: force 11.2% pme mesh/force 1.102 Step Time 34943000 69886.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44378e+03 2.47062e+04 1.80971e+04 1.83090e+02 3.37799e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57538e+04 -2.44398e+03 -2.58660e+05 6.20825e+02 -1.43922e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58811e+04 -8.80405e+04 1.24027e+06 2.99108e+02 -3.82299e+01 Constr. rmsd 3.05291e-06 DD step 34943999 vol min/aver 0.334 load imb.: force 12.1% pme mesh/force 1.089 Step Time 34944000 69888.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51551e+03 2.44251e+04 1.81253e+04 1.58948e+02 3.46199e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59562e+04 -2.59997e+03 -2.58319e+05 5.80424e+02 -1.43696e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54694e+04 -8.82261e+04 1.24006e+06 2.96904e+02 3.31032e+02 Constr. rmsd 3.22543e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34944999 vol min/aver 0.299! load imb.: force 12.2% pme mesh/force 1.104 Step Time 34945000 69890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65303e+03 2.43862e+04 1.79431e+04 1.91202e+02 3.23321e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58763e+04 -1.81000e+03 -2.59923e+05 6.55626e+02 -1.44795e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46111e+04 -9.01837e+04 1.24012e+06 2.92310e+02 -2.73703e+02 Constr. rmsd 2.87869e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34945999 vol min/aver 0.301! load imb.: force 8.1% pme mesh/force 1.084 Step Time 34946000 69892.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42576e+03 2.44862e+04 1.78436e+04 1.86111e+02 3.35784e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60074e+04 -1.91619e+03 -2.59577e+05 5.78648e+02 -1.44607e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50203e+04 -8.95870e+04 1.24012e+06 2.94501e+02 4.07057e+02 Constr. rmsd 2.93425e-06 DD step 34946999 vol min/aver 0.299 load imb.: force 9.8% pme mesh/force 1.082 Step Time 34947000 69894.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54451e+03 2.45317e+04 1.79968e+04 1.62998e+02 3.30768e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57404e+04 -2.27344e+03 -2.59181e+05 6.34943e+02 -1.44536e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51843e+04 -8.93516e+04 1.24014e+06 2.95378e+02 -3.73951e+02 Constr. rmsd 3.11303e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34947999 vol min/aver 0.284! load imb.: force 9.4% pme mesh/force 1.104 Step Time 34948000 69896.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51213e+03 2.41549e+04 1.80574e+04 2.25170e+02 3.52999e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59356e+04 -1.92500e+03 -2.59153e+05 6.22695e+02 -1.44040e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52874e+04 -8.87524e+04 1.24009e+06 2.95930e+02 6.63818e+02 Constr. rmsd 3.06223e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34948999 vol min/aver 0.276! load imb.: force 8.2% pme mesh/force 1.082 Step Time 34949000 69898.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54164e+03 2.46577e+04 1.81834e+04 1.79940e+02 3.38118e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57737e+04 -2.71027e+03 -2.57908e+05 6.22003e+02 -1.43279e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54703e+04 -8.78089e+04 1.24018e+06 2.96909e+02 -1.19395e+02 Constr. rmsd 2.92986e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34949999 vol min/aver 0.274! load imb.: force 10.6% pme mesh/force 1.106 Step Time 34950000 69900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46459e+03 2.43307e+04 1.82154e+04 2.05145e+02 3.48837e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57345e+04 -2.48926e+03 -2.58778e+05 6.10271e+02 -1.44218e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53484e+04 -8.88697e+04 1.24037e+06 2.96256e+02 -5.34820e+01 Constr. rmsd 2.91028e-06 DD step 34950999 vol min/aver 0.276 load imb.: force 12.6% pme mesh/force 1.103 Step Time 34951000 69902.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59745e+03 2.41148e+04 1.80749e+04 1.95465e+02 3.30351e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55655e+04 -2.65322e+03 -2.58750e+05 6.45093e+02 -1.44907e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50731e+04 -8.98335e+04 1.24043e+06 2.94783e+02 -2.65783e+02 Constr. rmsd 2.89484e-06 DD step 34951999 vol min/aver 0.272 load imb.: force 12.0% pme mesh/force 1.083 Step Time 34952000 69904.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49905e+03 2.40104e+04 1.80660e+04 1.70204e+02 3.38149e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57700e+04 -2.67395e+03 -2.59434e+05 6.00384e+02 -1.45610e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54320e+04 -9.01782e+04 1.24058e+06 2.96704e+02 -2.86514e+02 Constr. rmsd 2.94420e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34952999 vol min/aver 0.300! load imb.: force 10.0% pme mesh/force 1.078 Step Time 34953000 69906.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42166e+03 2.43797e+04 1.81012e+04 1.63849e+02 3.46883e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60073e+04 -2.15517e+03 -2.59293e+05 6.23362e+02 -1.44282e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47228e+04 -8.95597e+04 1.24042e+06 2.92908e+02 3.98381e+02 Constr. rmsd 2.95932e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34953999 vol min/aver 0.300! load imb.: force 8.7% pme mesh/force 1.072 Step Time 34954000 69908.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53474e+03 2.48587e+04 1.82917e+04 1.95667e+02 3.55713e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58562e+04 -2.95675e+03 -2.58290e+05 6.31424e+02 -1.43321e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50549e+04 -8.82666e+04 1.24060e+06 2.94685e+02 1.30319e+02 Constr. rmsd 3.02679e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34954999 vol min/aver 0.317! load imb.: force 7.9% pme mesh/force 1.082 Step Time 34955000 69910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48565e+03 2.45415e+04 1.80022e+04 1.99107e+02 3.53261e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57136e+04 -3.10206e+03 -2.57955e+05 5.99127e+02 -1.43984e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51538e+04 -8.88299e+04 1.24055e+06 2.95215e+02 4.52584e+02 Constr. rmsd 2.98541e-06 DD step 34955999 vol min/aver 0.301 load imb.: force 9.7% pme mesh/force 1.094 Step Time 34956000 69912.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50360e+03 2.42232e+04 1.80986e+04 1.69025e+02 3.52561e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57541e+04 -2.13145e+03 -2.59506e+05 6.00086e+02 -1.44764e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53730e+04 -8.93906e+04 1.24059e+06 2.96388e+02 -9.37877e+01 Constr. rmsd 2.95209e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34956999 vol min/aver 0.337! load imb.: force 10.5% pme mesh/force 1.052 Step Time 34957000 69914.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38698e+03 2.39489e+04 1.82066e+04 2.12866e+02 3.55118e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58732e+04 -2.31244e+03 -2.59456e+05 6.13095e+02 -1.44976e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45041e+04 -9.04718e+04 1.24073e+06 2.91737e+02 4.81173e+02 Constr. rmsd 3.06392e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34957999 vol min/aver 0.327! load imb.: force 11.4% pme mesh/force 1.090 Step Time 34958000 69916.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60446e+03 2.43801e+04 1.81282e+04 2.02191e+02 3.37484e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54659e+04 -1.87258e+03 -2.59942e+05 6.18152e+02 -1.45041e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42879e+04 -9.07526e+04 1.24074e+06 2.90580e+02 -8.23047e+01 Constr. rmsd 2.80881e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34958999 vol min/aver 0.333! load imb.: force 12.4% pme mesh/force 1.079 Step Time 34959000 69918.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50962e+03 2.42990e+04 1.80735e+04 2.19530e+02 3.31068e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57136e+04 -2.08047e+03 -2.59041e+05 6.01413e+02 -1.44394e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47522e+04 -8.96419e+04 1.24064e+06 2.93065e+02 -3.89979e+02 Constr. rmsd 3.03269e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34959999 vol min/aver 0.319! load imb.: force 12.5% pme mesh/force 1.093 Step Time 34960000 69920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46909e+03 2.45877e+04 1.80091e+04 1.75157e+02 3.42333e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56819e+04 -2.55029e+03 -2.58463e+05 6.07140e+02 -1.44060e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49801e+04 -8.90799e+04 1.24049e+06 2.94285e+02 2.22660e+02 Constr. rmsd 2.91442e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34960999 vol min/aver 0.324! load imb.: force 13.1% pme mesh/force 1.068 Step Time 34961000 69922.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39888e+03 2.43019e+04 1.80167e+04 1.76283e+02 3.37261e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58656e+04 -2.45657e+03 -2.58435e+05 5.94481e+02 -1.44165e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49229e+04 -8.92421e+04 1.24055e+06 2.93979e+02 -8.45124e+01 Constr. rmsd 3.08695e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34961999 vol min/aver 0.309! load imb.: force 11.3% pme mesh/force 1.098 Step Time 34962000 69924.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47724e+03 2.45549e+04 1.80563e+04 2.02144e+02 3.49075e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58771e+04 -2.17399e+03 -2.58904e+05 5.78703e+02 -1.43841e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50665e+04 -8.87747e+04 1.24077e+06 2.94747e+02 3.90634e+02 Constr. rmsd 2.93737e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34962999 vol min/aver 0.309! load imb.: force 12.3% pme mesh/force 1.085 Step Time 34963000 69926.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54085e+03 2.42231e+04 1.82694e+04 1.83546e+02 3.51820e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59636e+04 -2.80819e+03 -2.58430e+05 6.05734e+02 -1.43934e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59589e+04 -8.79752e+04 1.24080e+06 2.99524e+02 3.84058e+02 Constr. rmsd 3.11215e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34963999 vol min/aver 0.330! load imb.: force 11.9% pme mesh/force 1.084 Step Time 34964000 69928.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47009e+03 2.44286e+04 1.80693e+04 1.84890e+02 3.40551e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57485e+04 -2.60169e+03 -2.58446e+05 6.09300e+02 -1.44131e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51534e+04 -8.89779e+04 1.24096e+06 2.95213e+02 2.50306e+02 Constr. rmsd 3.04197e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34964999 vol min/aver 0.324! load imb.: force 11.5% pme mesh/force 1.072 Step Time 34965000 69930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57056e+03 2.42358e+04 1.81885e+04 1.62216e+02 3.36574e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57367e+04 -2.87654e+03 -2.58594e+05 6.54717e+02 -1.44557e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49373e+04 -8.96195e+04 1.24088e+06 2.94056e+02 -6.16855e+02 Constr. rmsd 2.82822e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34965999 vol min/aver 0.340! load imb.: force 7.3% pme mesh/force 1.122 Step Time 34966000 69932.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46132e+03 2.37144e+04 1.80872e+04 1.77160e+02 3.54432e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58901e+04 -2.04309e+03 -2.59357e+05 6.19735e+02 -1.44906e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48363e+04 -9.00697e+04 1.24084e+06 2.93515e+02 2.64052e+02 Constr. rmsd 2.87308e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34966999 vol min/aver 0.337! load imb.: force 16.1% pme mesh/force 1.080 Step Time 34967000 69934.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51702e+03 2.43493e+04 1.81341e+04 1.77753e+02 3.39579e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55651e+04 -2.16275e+03 -2.59088e+05 6.02489e+02 -1.44509e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52178e+04 -8.92916e+04 1.24089e+06 2.95558e+02 4.05847e+02 Constr. rmsd 3.04521e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34967999 vol min/aver 0.340! load imb.: force 9.0% pme mesh/force 1.075 Step Time 34968000 69936.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33834e+03 2.43779e+04 1.82010e+04 1.90286e+02 3.51221e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55658e+04 -2.01787e+03 -2.59690e+05 6.49238e+02 -1.44874e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55298e+04 -8.93437e+04 1.24084e+06 2.97227e+02 6.19141e+02 Constr. rmsd 2.94919e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34968999 vol min/aver 0.324! load imb.: force 10.2% pme mesh/force 1.126 Step Time 34969000 69938.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39915e+03 2.44839e+04 1.82136e+04 1.42433e+02 3.43142e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55562e+04 -1.66596e+03 -2.59602e+05 6.37202e+02 -1.44405e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53860e+04 -8.90185e+04 1.24085e+06 2.96458e+02 6.67530e+01 Constr. rmsd 3.02962e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34969999 vol min/aver 0.315! load imb.: force 8.4% pme mesh/force 1.117 Step Time 34970000 69940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39093e+03 2.46157e+04 1.82063e+04 1.78216e+02 3.46741e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56567e+04 -2.32423e+03 -2.58851e+05 6.14396e+02 -1.44045e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49029e+04 -8.91424e+04 1.24096e+06 2.93872e+02 7.79696e+00 Constr. rmsd 2.94111e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34970999 vol min/aver 0.321! load imb.: force 8.7% pme mesh/force 1.088 Step Time 34971000 69942.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37546e+03 2.43441e+04 1.82441e+04 2.49693e+02 3.42940e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55312e+04 -1.98406e+03 -2.59325e+05 6.71155e+02 -1.44464e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49515e+04 -8.95126e+04 1.24104e+06 2.94132e+02 2.92829e+02 Constr. rmsd 3.00828e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34971999 vol min/aver 0.321! load imb.: force 10.6% pme mesh/force 1.077 Step Time 34972000 69944.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42818e+03 2.47943e+04 1.80116e+04 1.79959e+02 3.49797e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58738e+04 -2.14835e+03 -2.59037e+05 6.06962e+02 -1.43792e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58337e+04 -8.79585e+04 1.24110e+06 2.98854e+02 1.94184e+02 Constr. rmsd 3.06007e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34972999 vol min/aver 0.312! load imb.: force 12.3% pme mesh/force 1.082 Step Time 34973000 69946.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53976e+03 2.45889e+04 1.80957e+04 2.15961e+02 3.49397e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58220e+04 -2.16409e+03 -2.59055e+05 6.08735e+02 -1.43854e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60415e+04 -8.78121e+04 1.24097e+06 2.99967e+02 1.29759e+02 Constr. rmsd 2.97433e-06 DD step 34973999 vol min/aver 0.320 load imb.: force 9.5% pme mesh/force 1.096 Step Time 34974000 69948.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55869e+03 2.45330e+04 1.80678e+04 1.87281e+02 3.47040e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57889e+04 -2.76041e+03 -2.57457e+05 6.36014e+02 -1.42976e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54825e+04 -8.74930e+04 1.24090e+06 2.96974e+02 -3.25536e+02 Constr. rmsd 2.98309e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34974999 vol min/aver 0.321! load imb.: force 14.1% pme mesh/force 1.059 Step Time 34975000 69950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49501e+03 2.44324e+04 1.81766e+04 2.14571e+02 3.59192e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57560e+04 -2.85307e+03 -2.57799e+05 6.39416e+02 -1.43346e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56918e+04 -8.76544e+04 1.24095e+06 2.98095e+02 1.73989e+02 Constr. rmsd 3.05241e-06 DD step 34975999 vol min/aver 0.321 load imb.: force 14.3% pme mesh/force 1.093 Step Time 34976000 69952.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52990e+03 2.43673e+04 1.81302e+04 2.15144e+02 3.48901e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57711e+04 -2.85641e+03 -2.57878e+05 5.69927e+02 -1.43662e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57780e+04 -8.78842e+04 1.24099e+06 2.98556e+02 1.94371e+02 Constr. rmsd 3.04479e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34976999 vol min/aver 0.322! load imb.: force 9.9% pme mesh/force 1.124 Step Time 34977000 69954.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49924e+03 2.42485e+04 1.78109e+04 1.97335e+02 3.44037e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55122e+04 -1.92836e+03 -2.58666e+05 6.31412e+02 -1.44254e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55337e+04 -8.87204e+04 1.24100e+06 2.97248e+02 1.70850e+02 Constr. rmsd 2.97806e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34977999 vol min/aver 0.339! load imb.: force 15.2% pme mesh/force 1.047 Step Time 34978000 69956.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44620e+03 2.46335e+04 1.79281e+04 2.07538e+02 3.46479e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58434e+04 -2.15205e+03 -2.59025e+05 6.34130e+02 -1.44019e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55744e+04 -8.84447e+04 1.24125e+06 2.97466e+02 5.12437e+00 Constr. rmsd 3.05802e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34978999 vol min/aver 0.326! load imb.: force 9.1% pme mesh/force 1.098 Step Time 34979000 69958.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60557e+03 2.49986e+04 1.81074e+04 2.15702e+02 3.43307e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56621e+04 -2.17144e+03 -2.59112e+05 6.48436e+02 -1.43613e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60496e+04 -8.75631e+04 1.24128e+06 3.00010e+02 1.04517e+02 Constr. rmsd 2.93257e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34979999 vol min/aver 0.325! load imb.: force 10.5% pme mesh/force 1.090 Step Time 34980000 69960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48738e+03 2.45314e+04 1.79534e+04 1.92267e+02 3.42529e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56609e+04 -2.30819e+03 -2.58743e+05 6.57588e+02 -1.44143e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55148e+04 -8.86285e+04 1.24136e+06 2.97147e+02 -1.88364e+01 Constr. rmsd 3.08268e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34980999 vol min/aver 0.326! load imb.: force 11.7% pme mesh/force 1.089 Step Time 34981000 69962.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49310e+03 2.43462e+04 1.79663e+04 2.28719e+02 3.39048e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57700e+04 -1.77042e+03 -2.59937e+05 6.26088e+02 -1.44886e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54889e+04 -8.93974e+04 1.24158e+06 2.97008e+02 9.40819e+01 Constr. rmsd 3.03151e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34981999 vol min/aver 0.339! load imb.: force 16.3% pme mesh/force 1.115 Step Time 34982000 69964.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36657e+03 2.44151e+04 1.79906e+04 1.74799e+02 3.37468e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57593e+04 -2.70808e+03 -2.58129e+05 5.95671e+02 -1.44161e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52244e+04 -8.89363e+04 1.24150e+06 2.95593e+02 -1.59573e+02 Constr. rmsd 3.03291e-06 DD step 34982999 vol min/aver 0.345 load imb.: force 10.6% pme mesh/force 1.088 Step Time 34983000 69966.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45028e+03 2.40732e+04 1.80735e+04 1.77131e+02 3.41837e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58332e+04 -1.97614e+03 -2.59107e+05 5.86630e+02 -1.44471e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50011e+04 -8.94701e+04 1.24155e+06 2.94397e+02 6.33356e+01 Constr. rmsd 3.07978e-06 DD step 34983999 vol min/aver 0.337 load imb.: force 9.9% pme mesh/force 1.113 Step Time 34984000 69968.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58123e+03 2.43179e+04 1.79478e+04 2.48260e+02 3.45402e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55012e+04 -3.09147e+03 -2.58245e+05 5.90338e+02 -1.44696e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54934e+04 -8.92027e+04 1.24166e+06 2.97032e+02 -2.77934e+02 Constr. rmsd 2.92357e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34984999 vol min/aver 0.333! load imb.: force 8.2% pme mesh/force 1.080 Step Time 34985000 69970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46881e+03 2.44613e+04 1.80879e+04 1.44790e+02 3.35735e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54392e+04 -2.47156e+03 -2.58247e+05 6.37584e+02 -1.44121e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46374e+04 -8.94838e+04 1.24159e+06 2.92451e+02 -2.02903e+01 Constr. rmsd 2.89582e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34985999 vol min/aver 0.327! load imb.: force 12.8% pme mesh/force 1.080 Step Time 34986000 69972.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45196e+03 2.43173e+04 1.80511e+04 1.87572e+02 3.44659e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55640e+04 -2.00652e+03 -2.59171e+05 6.55773e+02 -1.44503e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52625e+04 -8.92404e+04 1.24161e+06 2.95796e+02 2.68302e+02 Constr. rmsd 3.00456e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34986999 vol min/aver 0.338! load imb.: force 13.6% pme mesh/force 1.049 Step Time 34987000 69974.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46864e+03 2.41669e+04 1.79931e+04 2.16281e+02 3.39235e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57527e+04 -2.00136e+03 -2.58517e+05 6.11639e+02 -1.43916e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52919e+04 -8.86245e+04 1.24151e+06 2.95954e+02 4.42015e+02 Constr. rmsd 3.03334e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34987999 vol min/aver 0.333! load imb.: force 11.8% pme mesh/force 1.086 Step Time 34988000 69976.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44612e+03 2.44817e+04 1.82573e+04 1.79540e+02 3.38573e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55964e+04 -3.04152e+03 -2.57483e+05 6.06768e+02 -1.43571e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60213e+04 -8.75499e+04 1.24147e+06 2.99858e+02 -1.78208e+02 Constr. rmsd 3.03322e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34988999 vol min/aver 0.331! load imb.: force 16.9% pme mesh/force 1.061 Step Time 34989000 69978.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70418e+03 2.41162e+04 1.82726e+04 1.94379e+02 3.50863e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57741e+04 -2.81870e+03 -2.57755e+05 6.40530e+02 -1.43363e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51683e+04 -8.81947e+04 1.24146e+06 2.95292e+02 -2.57720e+01 Constr. rmsd 2.82042e-06 DD step 34989999 vol min/aver 0.322 load imb.: force 10.8% pme mesh/force 1.070 Step Time 34990000 69980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46596e+03 2.41907e+04 1.79920e+04 1.83503e+02 3.50399e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58414e+04 -2.81681e+03 -2.58228e+05 6.28127e+02 -1.44239e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58719e+04 -8.83670e+04 1.24136e+06 2.99059e+02 -1.69609e+02 Constr. rmsd 2.92654e-06 DD step 34990999 vol min/aver 0.326 load imb.: force 10.4% pme mesh/force 1.101 Step Time 34991000 69982.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44499e+03 2.43608e+04 1.80306e+04 2.04879e+02 3.54299e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59488e+04 -2.70724e+03 -2.57972e+05 6.30793e+02 -1.43515e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56937e+04 -8.78212e+04 1.24144e+06 2.98105e+02 -6.30992e+01 Constr. rmsd 3.23431e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34991999 vol min/aver 0.331! load imb.: force 11.5% pme mesh/force 1.040 Step Time 34992000 69984.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45413e+03 2.43114e+04 1.80750e+04 2.09284e+02 3.54931e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58665e+04 -2.42976e+03 -2.58507e+05 5.94935e+02 -1.43876e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52063e+04 -8.86701e+04 1.24160e+06 2.95496e+02 3.17936e+02 Constr. rmsd 2.96177e-06 DD step 34992999 vol min/aver 0.337 load imb.: force 11.0% pme mesh/force 1.049 Step Time 34993000 69986.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54057e+03 2.46093e+04 1.80797e+04 1.99407e+02 3.28050e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57068e+04 -3.15710e+03 -2.57282e+05 6.40600e+02 -1.43382e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54601e+04 -8.79220e+04 1.24174e+06 2.96854e+02 -6.67298e+02 Constr. rmsd 3.09183e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34993999 vol min/aver 0.337! load imb.: force 11.9% pme mesh/force 1.082 Step Time 34994000 69988.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36360e+03 2.43316e+04 1.79519e+04 1.60574e+02 3.48338e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59750e+04 -2.22815e+03 -2.58806e+05 6.37591e+02 -1.44130e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52709e+04 -8.88592e+04 1.24178e+06 2.95842e+02 -5.37647e+01 Constr. rmsd 2.90234e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34994999 vol min/aver 0.339! load imb.: force 11.7% pme mesh/force 1.091 Step Time 34995000 69990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50314e+03 2.43068e+04 1.79362e+04 1.55647e+02 3.39132e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54943e+04 -2.69962e+03 -2.57681e+05 6.38516e+02 -1.43955e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56527e+04 -8.83023e+04 1.24182e+06 2.97885e+02 2.34002e+02 Constr. rmsd 3.11721e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34995999 vol min/aver 0.344! load imb.: force 8.2% pme mesh/force 1.106 Step Time 34996000 69992.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53497e+03 2.46301e+04 1.80606e+04 1.91529e+02 3.39776e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54944e+04 -2.25604e+03 -2.58765e+05 6.20728e+02 -1.44091e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58445e+04 -8.82463e+04 1.24189e+06 2.98912e+02 1.04038e+02 Constr. rmsd 3.18109e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34996999 vol min/aver 0.321! load imb.: force 9.5% pme mesh/force 1.063 Step Time 34997000 69994.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42803e+03 2.46523e+04 1.81131e+04 2.17391e+02 3.54715e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57759e+04 -3.10037e+03 -2.58407e+05 6.45463e+02 -1.44128e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56288e+04 -8.84995e+04 1.24196e+06 2.97757e+02 1.99622e+01 Constr. rmsd 2.88111e-06 DD step 34997999 vol min/aver 0.325 load imb.: force 13.7% pme mesh/force 1.061 Step Time 34998000 69996.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57663e+03 2.43635e+04 1.81323e+04 1.75611e+02 3.57384e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57473e+04 -2.46599e+03 -2.58513e+05 6.22449e+02 -1.43787e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50119e+04 -8.87754e+04 1.24189e+06 2.94456e+02 1.52162e+02 Constr. rmsd 2.95093e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34998999 vol min/aver 0.326! load imb.: force 7.7% pme mesh/force 1.085 Step Time 34999000 69998.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37850e+03 2.42704e+04 1.79709e+04 1.63565e+02 3.52899e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57367e+04 -1.70379e+03 -2.59782e+05 6.73435e+02 -1.44763e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51855e+04 -8.95778e+04 1.24191e+06 2.95385e+02 3.75353e+02 Constr. rmsd 2.98050e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34999999 vol min/aver 0.322! load imb.: force 12.3% pme mesh/force 1.085 Step Time 35000000 70000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54495e+03 2.44831e+04 1.82034e+04 1.99791e+02 3.37417e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53514e+04 -2.92453e+03 -2.57815e+05 6.20186e+02 -1.43963e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56208e+04 -8.83418e+04 1.24199e+06 2.97715e+02 -6.23342e+02 Constr. rmsd 3.03840e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35000999 vol min/aver 0.327! load imb.: force 11.0% pme mesh/force 1.065 Step Time 35001000 70002.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23340e+03 2.45620e+04 1.78642e+04 1.75295e+02 3.41151e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54822e+04 -2.44250e+03 -2.58450e+05 6.10675e+02 -1.44553e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56243e+04 -8.89289e+04 1.24198e+06 2.97733e+02 6.13880e+01 Constr. rmsd 3.01611e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35001999 vol min/aver 0.325! load imb.: force 11.8% pme mesh/force 1.070 Step Time 35002000 70004.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66872e+03 2.42579e+04 1.79609e+04 1.71687e+02 3.35068e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54717e+04 -1.85851e+03 -2.58519e+05 6.24687e+02 -1.43871e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49162e+04 -8.89551e+04 1.24207e+06 2.93943e+02 1.45570e+01 Constr. rmsd 2.99871e-06 DD step 35002999 vol min/aver 0.314 load imb.: force 11.8% pme mesh/force 1.107 Step Time 35003000 70006.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36081e+03 2.40926e+04 1.79979e+04 1.62882e+02 3.53547e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56476e+04 -2.72480e+03 -2.58492e+05 6.11917e+02 -1.44807e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49185e+04 -8.98887e+04 1.24202e+06 2.93955e+02 4.50161e+01 Constr. rmsd 3.05640e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35003999 vol min/aver 0.330! load imb.: force 11.2% pme mesh/force 1.094 Step Time 35004000 70008.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40680e+03 2.43388e+04 1.80777e+04 1.89494e+02 3.48574e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56193e+04 -2.28081e+03 -2.59072e+05 6.32750e+02 -1.44602e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47998e+04 -8.98021e+04 1.24219e+06 2.93320e+02 -4.94635e+02 Constr. rmsd 2.90723e-06 DD step 35004999 vol min/aver 0.317 load imb.: force 10.1% pme mesh/force 1.100 Step Time 35005000 70010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37170e+03 2.44318e+04 1.79890e+04 1.99650e+02 3.46571e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56233e+04 -2.03466e+03 -2.58587e+05 6.45747e+02 -1.43894e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49318e+04 -8.89626e+04 1.24218e+06 2.94027e+02 3.94662e+01 Constr. rmsd 2.98446e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35005999 vol min/aver 0.315! load imb.: force 12.9% pme mesh/force 1.103 Step Time 35006000 70012.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36889e+03 2.41253e+04 1.81083e+04 1.68516e+02 3.45563e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55922e+04 -2.60277e+03 -2.58731e+05 5.67611e+02 -1.44947e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47072e+04 -9.02396e+04 1.24217e+06 2.92824e+02 -2.81263e+02 Constr. rmsd 2.89618e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35006999 vol min/aver 0.317! load imb.: force 13.4% pme mesh/force 1.063 Step Time 35007000 70014.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51362e+03 2.42937e+04 1.79488e+04 1.70546e+02 3.54412e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58598e+04 -2.74145e+03 -2.57893e+05 6.10810e+02 -1.43693e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56826e+04 -8.80100e+04 1.24226e+06 2.98045e+02 -1.55774e+01 Constr. rmsd 2.98388e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35007999 vol min/aver 0.336! load imb.: force 10.7% pme mesh/force 1.124 Step Time 35008000 70016.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39410e+03 2.41440e+04 1.81810e+04 2.03069e+02 3.47684e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55088e+04 -2.03149e+03 -2.58886e+05 6.26431e+02 -1.44384e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63428e+04 -8.80407e+04 1.24220e+06 3.01579e+02 -2.73354e+02 Constr. rmsd 2.94691e-06 DD step 35008999 vol min/aver 0.316 load imb.: force 19.3% pme mesh/force 1.084 Step Time 35009000 70018.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52267e+03 2.43893e+04 1.80823e+04 1.84550e+02 3.30436e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53867e+04 -2.87682e+03 -2.57820e+05 5.89718e+02 -1.44237e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58508e+04 -8.83862e+04 1.24233e+06 2.98946e+02 -3.62864e+02 Constr. rmsd 2.90960e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35009999 vol min/aver 0.322! load imb.: force 8.5% pme mesh/force 1.116 Step Time 35010000 70020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50701e+03 2.41852e+04 1.80270e+04 1.78666e+02 3.45056e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59107e+04 -2.78523e+03 -2.57879e+05 5.96245e+02 -1.43809e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52594e+04 -8.85494e+04 1.24219e+06 2.95780e+02 -1.30826e+02 Constr. rmsd 2.99724e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35010999 vol min/aver 0.329! load imb.: force 12.9% pme mesh/force 1.102 Step Time 35011000 70022.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57341e+03 2.44915e+04 1.79991e+04 2.14330e+02 3.40130e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56696e+04 -2.49218e+03 -2.57831e+05 6.01043e+02 -1.43373e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62786e+04 -8.70944e+04 1.24233e+06 3.01235e+02 -5.71447e+01 Constr. rmsd 3.05106e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35011999 vol min/aver 0.322! load imb.: force 9.8% pme mesh/force 1.071 Step Time 35012000 70024.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55776e+03 2.45046e+04 1.79978e+04 1.84099e+02 3.43755e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57179e+04 -2.24941e+03 -2.57655e+05 6.23033e+02 -1.42881e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49616e+04 -8.79199e+04 1.24229e+06 2.94186e+02 5.72173e+01 Constr. rmsd 2.99046e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35012999 vol min/aver 0.329! load imb.: force 11.4% pme mesh/force 1.072 Step Time 35013000 70026.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37454e+03 2.45203e+04 1.79384e+04 1.86556e+02 3.40016e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58138e+04 -2.54545e+03 -2.57974e+05 6.26701e+02 -1.43659e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51710e+04 -8.84882e+04 1.24232e+06 2.95307e+02 3.59030e+02 Constr. rmsd 3.00647e-06 DD step 35013999 vol min/aver 0.328 load imb.: force 8.7% pme mesh/force 1.100 Step Time 35014000 70028.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57827e+03 2.46796e+04 1.79580e+04 1.72711e+02 3.50822e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55279e+04 -2.76036e+03 -2.57369e+05 6.42205e+02 -1.43062e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55636e+04 -8.74986e+04 1.24246e+06 2.97408e+02 -2.70231e+02 Constr. rmsd 3.00036e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35014999 vol min/aver 0.324! load imb.: force 11.1% pme mesh/force 1.074 Step Time 35015000 70030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46895e+03 2.46759e+04 1.81096e+04 1.61316e+02 3.46359e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54912e+04 -2.21935e+03 -2.58495e+05 6.54125e+02 -1.43689e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56535e+04 -8.80358e+04 1.24257e+06 2.97890e+02 -1.07129e+02 Constr. rmsd 3.06899e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35015999 vol min/aver 0.319! load imb.: force 10.7% pme mesh/force 1.123 Step Time 35016000 70032.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62119e+03 2.45722e+04 1.80873e+04 1.71707e+02 3.39976e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55397e+04 -2.26806e+03 -2.58546e+05 6.35657e+02 -1.43787e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52520e+04 -8.85345e+04 1.24270e+06 2.95741e+02 -2.06126e+02 Constr. rmsd 3.04358e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35016999 vol min/aver 0.321! load imb.: force 9.7% pme mesh/force 1.073 Step Time 35017000 70034.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61957e+03 2.42725e+04 1.80806e+04 1.79155e+02 3.44393e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57827e+04 -2.64205e+03 -2.58427e+05 6.25193e+02 -1.44066e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52534e+04 -8.88124e+04 1.24257e+06 2.95748e+02 -1.10992e+02 Constr. rmsd 2.93854e-06 DD step 35017999 vol min/aver 0.313 load imb.: force 11.3% pme mesh/force 1.087 Step Time 35018000 70036.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40181e+03 2.38610e+04 1.79936e+04 1.89459e+02 3.49228e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58385e+04 -2.34087e+03 -2.59007e+05 5.71600e+02 -1.44999e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46521e+04 -9.03473e+04 1.24283e+06 2.92530e+02 2.59284e+02 Constr. rmsd 2.82329e-06 DD step 35018999 vol min/aver 0.321 load imb.: force 13.6% pme mesh/force 1.084 Step Time 35019000 70038.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45271e+03 2.42651e+04 1.81307e+04 2.06304e+02 3.37918e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56555e+04 -1.60006e+03 -2.59964e+05 5.91408e+02 -1.44883e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51688e+04 -8.97147e+04 1.24300e+06 2.95295e+02 -2.11902e+01 Constr. rmsd 2.96984e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35019999 vol min/aver 0.324! load imb.: force 7.9% pme mesh/force 1.091 Step Time 35020000 70040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50559e+03 2.49738e+04 1.81362e+04 1.97649e+02 3.39334e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55197e+04 -2.13660e+03 -2.59574e+05 6.32300e+02 -1.44352e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56630e+04 -8.86891e+04 1.24283e+06 2.97940e+02 -4.06844e+02 Constr. rmsd 3.06148e-06 DD step 35020999 vol min/aver 0.330 load imb.: force 9.7% pme mesh/force 1.074 Step Time 35021000 70042.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52249e+03 2.43111e+04 1.79368e+04 2.00130e+02 3.44241e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56781e+04 -2.98395e+03 -2.57937e+05 6.62530e+02 -1.44167e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46742e+04 -8.94928e+04 1.24279e+06 2.92648e+02 8.17943e+01 Constr. rmsd 3.01948e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35021999 vol min/aver 0.333! load imb.: force 13.8% pme mesh/force 1.104 Step Time 35022000 70044.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52721e+03 2.43295e+04 1.79693e+04 2.11593e+02 3.46977e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56874e+04 -1.79136e+03 -2.59585e+05 5.96682e+02 -1.44584e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54185e+04 -8.91659e+04 1.24276e+06 2.96632e+02 7.03375e+00 Constr. rmsd 2.97782e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35022999 vol min/aver 0.328! load imb.: force 11.3% pme mesh/force 1.116 Step Time 35023000 70046.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33285e+03 2.42108e+04 1.80238e+04 2.02131e+02 3.42038e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57577e+04 -2.35689e+03 -2.58752e+05 6.30236e+02 -1.44531e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46346e+04 -8.98967e+04 1.24287e+06 2.92436e+02 -2.29773e+02 Constr. rmsd 3.01293e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35023999 vol min/aver 0.329! load imb.: force 8.6% pme mesh/force 1.073 Step Time 35024000 70048.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43223e+03 2.45617e+04 1.77084e+04 1.96356e+02 3.30728e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57623e+04 -2.37460e+03 -2.59040e+05 6.22746e+02 -1.44824e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45431e+04 -9.02805e+04 1.24289e+06 2.91946e+02 -1.92208e+02 Constr. rmsd 2.93744e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35024999 vol min/aver 0.331! load imb.: force 13.4% pme mesh/force 1.076 Step Time 35025000 70050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40270e+03 2.44609e+04 1.80816e+04 1.83603e+02 3.33851e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56608e+04 -2.09121e+03 -2.59127e+05 6.58900e+02 -1.44431e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55156e+04 -8.89157e+04 1.24292e+06 2.97152e+02 4.03406e+01 Constr. rmsd 3.07362e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35025999 vol min/aver 0.343! load imb.: force 10.3% pme mesh/force 1.112 Step Time 35026000 70052.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50333e+03 2.44419e+04 1.79244e+04 1.98566e+02 3.30547e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58604e+04 -2.20252e+03 -2.59582e+05 6.59217e+02 -1.44891e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51613e+04 -8.97297e+04 1.24306e+06 2.95255e+02 -2.30011e+02 Constr. rmsd 2.94369e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35026999 vol min/aver 0.314! load imb.: force 10.1% pme mesh/force 1.091 Step Time 35027000 70054.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56262e+03 2.41861e+04 1.79993e+04 2.12022e+02 3.30994e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59247e+04 -2.52449e+03 -2.58538e+05 6.44710e+02 -1.44223e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46611e+04 -8.95617e+04 1.24309e+06 2.92578e+02 -3.05424e+02 Constr. rmsd 2.88722e-06 DD step 35027999 vol min/aver 0.314 load imb.: force 8.5% pme mesh/force 1.104 Step Time 35028000 70056.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69084e+03 2.44285e+04 1.81611e+04 1.68714e+02 3.24436e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56831e+04 -1.81519e+03 -2.58864e+05 6.50613e+02 -1.43652e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55322e+04 -8.81201e+04 1.24312e+06 2.97240e+02 -1.81950e+02 Constr. rmsd 2.97111e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35028999 vol min/aver 0.312! load imb.: force 11.5% pme mesh/force 1.092 Step Time 35029000 70058.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36980e+03 2.45732e+04 1.80380e+04 2.25151e+02 3.46038e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57232e+04 -2.96463e+03 -2.58316e+05 6.26287e+02 -1.44264e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55102e+04 -8.87541e+04 1.24322e+06 2.97122e+02 -1.61192e+02 Constr. rmsd 2.97998e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35029999 vol min/aver 0.310! load imb.: force 10.4% pme mesh/force 1.124 Step Time 35030000 70060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50731e+03 2.44431e+04 1.81761e+04 1.80398e+02 3.44451e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55616e+04 -2.97079e+03 -2.57936e+05 6.66029e+02 -1.43928e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57797e+04 -8.81478e+04 1.24310e+06 2.98565e+02 -2.67827e+02 Constr. rmsd 3.10547e-06 DD step 35030999 vol min/aver 0.320 load imb.: force 12.7% pme mesh/force 1.104 Step Time 35031000 70062.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37250e+03 2.46174e+04 1.80064e+04 1.83133e+02 3.32784e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55376e+04 -2.63357e+03 -2.58381e+05 6.51653e+02 -1.44318e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54104e+04 -8.89071e+04 1.24305e+06 2.96589e+02 -2.76585e+02 Constr. rmsd 2.97315e-06 DD step 35031999 vol min/aver 0.328 load imb.: force 11.2% pme mesh/force 1.118 Step Time 35032000 70064.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40957e+03 2.40154e+04 1.80666e+04 2.00660e+02 3.45313e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56426e+04 -2.22209e+03 -2.58655e+05 5.89479e+02 -1.44499e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50626e+04 -8.94367e+04 1.24308e+06 2.94727e+02 1.65154e+01 Constr. rmsd 2.99000e-06 DD step 35032999 vol min/aver 0.328 load imb.: force 9.2% pme mesh/force 1.113 Step Time 35033000 70066.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66947e+03 2.45197e+04 1.78425e+04 1.58761e+02 3.37638e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56580e+04 -2.00284e+03 -2.58992e+05 6.03613e+02 -1.44166e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50041e+04 -8.91622e+04 1.24320e+06 2.94413e+02 -1.43882e+01 Constr. rmsd 3.00544e-06 DD step 35033999 vol min/aver 0.307 load imb.: force 11.4% pme mesh/force 1.072 Step Time 35034000 70068.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59695e+03 2.47208e+04 1.80340e+04 1.79674e+02 3.36672e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57272e+04 -2.61281e+03 -2.58885e+05 6.28867e+02 -1.44244e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52969e+04 -8.89472e+04 1.24326e+06 2.95981e+02 2.81325e+02 Constr. rmsd 2.90805e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35034999 vol min/aver 0.341! load imb.: force 10.7% pme mesh/force 1.084 Step Time 35035000 70070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45079e+03 2.44113e+04 1.81609e+04 1.89542e+02 3.37400e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58108e+04 -2.37772e+03 -2.58749e+05 6.22377e+02 -1.44107e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52736e+04 -8.88329e+04 1.24336e+06 2.95856e+02 -1.08022e+02 Constr. rmsd 2.98291e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35035999 vol min/aver 0.322! load imb.: force 9.2% pme mesh/force 1.128 Step Time 35036000 70072.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44880e+03 2.43216e+04 1.80729e+04 1.70986e+02 3.41979e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56144e+04 -2.35016e+03 -2.58649e+05 5.87512e+02 -1.44363e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52829e+04 -8.90799e+04 1.24342e+06 2.95906e+02 -3.93758e+01 Constr. rmsd 2.97430e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35036999 vol min/aver 0.314! load imb.: force 11.3% pme mesh/force 1.099 Step Time 35037000 70074.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42975e+03 2.40992e+04 1.78992e+04 2.00207e+02 3.52970e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58902e+04 -2.05673e+03 -2.59554e+05 5.97003e+02 -1.44965e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49761e+04 -8.99888e+04 1.24346e+06 2.94264e+02 -4.33559e+00 Constr. rmsd 2.84980e-06 DD step 35037999 vol min/aver 0.320 load imb.: force 9.6% pme mesh/force 1.098 Step Time 35038000 70076.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39617e+03 2.46853e+04 1.82023e+04 2.21001e+02 3.46004e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56661e+04 -2.54618e+03 -2.58422e+05 6.12830e+02 -1.43724e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52302e+04 -8.84939e+04 1.24360e+06 2.95624e+02 1.62574e+02 Constr. rmsd 3.10852e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35038999 vol min/aver 0.317! load imb.: force 11.8% pme mesh/force 1.069 Step Time 35039000 70078.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57649e+03 2.44756e+04 1.82727e+04 1.89147e+02 3.47513e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55848e+04 -2.83746e+03 -2.58119e+05 6.13505e+02 -1.43769e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48299e+04 -8.89388e+04 1.24352e+06 2.93481e+02 -1.35671e+02 Constr. rmsd 3.08316e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35039999 vol min/aver 0.344! load imb.: force 9.9% pme mesh/force 1.107 Step Time 35040000 70080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37073e+03 2.46256e+04 1.80670e+04 1.80007e+02 3.41767e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56253e+04 -2.42992e+03 -2.58384e+05 6.26184e+02 -1.43901e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57207e+04 -8.81804e+04 1.24353e+06 2.98249e+02 -2.16457e+02 Constr. rmsd 3.15375e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35040999 vol min/aver 0.350! load imb.: force 15.0% pme mesh/force 1.100 Step Time 35041000 70082.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49560e+03 2.44899e+04 1.82048e+04 1.67621e+02 3.46014e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56031e+04 -2.56567e+03 -2.58378e+05 5.93739e+02 -1.43929e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49356e+04 -8.89936e+04 1.24375e+06 2.94047e+02 -6.83422e+01 Constr. rmsd 2.94228e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35041999 vol min/aver 0.342! load imb.: force 11.3% pme mesh/force 1.087 Step Time 35042000 70084.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60306e+03 2.39576e+04 1.79539e+04 1.77934e+02 3.46478e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57793e+04 -1.72976e+03 -2.59226e+05 6.46170e+02 -1.44373e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48634e+04 -8.95092e+04 1.24373e+06 2.93661e+02 1.21690e+02 Constr. rmsd 3.02803e-06 DD step 35042999 vol min/aver 0.339 load imb.: force 11.2% pme mesh/force 1.066 Step Time 35043000 70086.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43357e+03 2.39761e+04 1.81566e+04 1.79942e+02 3.34537e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55173e+04 -2.52372e+03 -2.58275e+05 6.27670e+02 -1.44562e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52309e+04 -8.93309e+04 1.24376e+06 2.95627e+02 2.19580e+01 Constr. rmsd 2.98241e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35043999 vol min/aver 0.346! load imb.: force 10.5% pme mesh/force 1.091 Step Time 35044000 70088.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53397e+03 2.42797e+04 1.80942e+04 1.73356e+02 3.43948e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57367e+04 -2.10918e+03 -2.59430e+05 6.41169e+02 -1.44641e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53506e+04 -8.92904e+04 1.24392e+06 2.96268e+02 4.81851e+00 Constr. rmsd 2.98865e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 35044999 vol min/aver 0.338! load imb.: force 10.6% pme mesh/force 1.064 Step Time 35045000 70090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43916e+03 2.41208e+04 1.82563e+04 1.96247e+02 3.48852e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56816e+04 -2.71365e+03 -2.58742e+05 6.62305e+02 -1.44611e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52074e+04 -8.94038e+04 1.24405e+06 2.95502e+02 4.66855e+01 Constr. rmsd 3.12387e-06 DD step 35045999 vol min/aver 0.355 load imb.: force 9.4% pme mesh/force 1.066 Step Time 35046000 70092.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47547e+03 2.38800e+04 1.81385e+04 1.87965e+02 3.42265e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55151e+04 -2.59187e+03 -2.58691e+05 5.92216e+02 -1.45071e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53214e+04 -8.97498e+04 1.24396e+06 2.96112e+02 -3.11794e+02 Constr. rmsd 2.99560e-06 DD step 35046999 vol min/aver 0.352 load imb.: force 10.3% pme mesh/force 1.114 Step Time 35047000 70094.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44128e+03 2.42011e+04 1.82805e+04 2.13934e+02 3.48623e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55592e+04 -2.56594e+03 -2.58433e+05 6.47096e+02 -1.44169e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51371e+04 -8.90321e+04 1.24399e+06 2.95125e+02 -2.53253e+02 Constr. rmsd 2.89574e-06 DD step 35047999 vol min/aver 0.332 load imb.: force 9.5% pme mesh/force 1.063 Step Time 35048000 70096.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63392e+03 2.44347e+04 1.83444e+04 1.70478e+02 3.60135e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55586e+04 -2.44896e+03 -2.58477e+05 6.17453e+02 -1.43565e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53673e+04 -8.81980e+04 1.24396e+06 2.96357e+02 -2.92740e+01 Constr. rmsd 2.92606e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 35048999 vol min/aver 0.333! load imb.: force 14.3% pme mesh/force 1.072 Step Time 35049000 70098.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28160e+03 2.43246e+04 1.81308e+04 2.00717e+02 3.37121e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56792e+04 -1.56891e+03 -2.59651e+05 6.52955e+02 -1.44579e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53404e+04 -8.92386e+04 1.24411e+06 2.96213e+02 1.34652e+02 Constr. rmsd 3.02516e-06 DD step 35049999 vol min/aver 0.351 load imb.: force 11.6% pme mesh/force 1.102 Step Time 35050000 70100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51474e+03 2.46138e+04 1.81974e+04 1.48942e+02 3.46195e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57145e+04 -2.52858e+03 -2.58598e+05 6.15885e+02 -1.43859e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56458e+04 -8.82135e+04 1.24420e+06 2.97848e+02 1.67773e+02 Constr. rmsd 3.07697e-06 DD step 35050999 vol min/aver 0.345 load imb.: force 10.2% pme mesh/force 1.086 Step Time 35051000 70102.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43054e+03 2.40271e+04 1.82485e+04 1.94639e+02 3.46290e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59105e+04 -2.34936e+03 -2.58420e+05 6.29632e+02 -1.43865e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51853e+04 -8.86800e+04 1.24421e+06 2.95384e+02 4.00946e+01 Constr. rmsd 3.00284e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35051999 vol min/aver 0.335! load imb.: force 9.7% pme mesh/force 1.054 Step Time 35052000 70104.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44784e+03 2.41459e+04 1.80580e+04 1.80480e+02 3.50442e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58989e+04 -1.88699e+03 -2.59390e+05 5.99734e+02 -1.44442e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56440e+04 -8.87976e+04 1.24438e+06 2.97839e+02 5.16508e+02 Constr. rmsd 2.91443e-06 DD step 35052999 vol min/aver 0.337 load imb.: force 9.3% pme mesh/force 1.099 Step Time 35053000 70106.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49737e+03 2.44748e+04 1.82064e+04 2.12859e+02 3.41167e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58343e+04 -2.12130e+03 -2.59137e+05 6.23923e+02 -1.43997e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59058e+04 -8.80909e+04 1.24433e+06 2.99240e+02 5.33449e+00 Constr. rmsd 2.97407e-06 DD step 35053999 vol min/aver 0.340 load imb.: force 11.6% pme mesh/force 1.073 Step Time 35054000 70108.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59552e+03 2.47630e+04 1.80758e+04 2.04582e+02 3.54159e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56589e+04 -2.48301e+03 -2.58321e+05 6.17175e+02 -1.43347e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56950e+04 -8.76523e+04 1.24450e+06 2.98112e+02 5.36917e+02 Constr. rmsd 3.07877e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35054999 vol min/aver 0.321! load imb.: force 8.7% pme mesh/force 1.093 Step Time 35055000 70110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62697e+03 2.42864e+04 1.81340e+04 1.68576e+02 3.41716e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57352e+04 -2.61715e+03 -2.58121e+05 5.93748e+02 -1.43776e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52220e+04 -8.85536e+04 1.24442e+06 2.95580e+02 5.09497e+02 Constr. rmsd 3.01864e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35055999 vol min/aver 0.318! load imb.: force 12.0% pme mesh/force 1.062 Step Time 35056000 70112.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43057e+03 2.45190e+04 1.80154e+04 1.79670e+02 3.44817e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57418e+04 -2.28688e+03 -2.59160e+05 6.38946e+02 -1.44474e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46748e+04 -8.97989e+04 1.24437e+06 2.92651e+02 2.87636e+02 Constr. rmsd 2.92646e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35056999 vol min/aver 0.348! load imb.: force 10.5% pme mesh/force 1.065 Step Time 35057000 70114.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58434e+03 2.43883e+04 1.80047e+04 2.07218e+02 3.36549e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58654e+04 -2.17417e+03 -2.59782e+05 6.23551e+02 -1.44918e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52251e+04 -8.96925e+04 1.24458e+06 2.95597e+02 -1.89264e+02 Constr. rmsd 2.95872e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35057999 vol min/aver 0.346! load imb.: force 9.2% pme mesh/force 1.085 Step Time 35058000 70116.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46493e+03 2.48688e+04 1.81832e+04 1.83041e+02 3.50650e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58574e+04 -2.51152e+03 -2.58701e+05 6.56155e+02 -1.43492e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58173e+04 -8.76746e+04 1.24467e+06 2.98766e+02 4.08958e+02 Constr. rmsd 3.18337e-06 Writing checkpoint, step 35058600 at Thu Mar 9 18:50:43 2023 DD load balancing is limited by minimum cell size in dimension Y DD step 35058999 vol min/aver 0.339! load imb.: force 10.5% pme mesh/force 1.101 Step Time 35059000 70118.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39806e+03 2.43876e+04 1.81301e+04 1.54782e+02 3.47284e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60375e+04 -1.68977e+03 -2.60217e+05 5.78096e+02 -1.44748e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60261e+04 -8.87215e+04 1.24464e+06 2.99884e+02 3.17398e+02 Constr. rmsd 3.09215e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35059999 vol min/aver 0.320! load imb.: force 11.0% pme mesh/force 1.073 Step Time 35060000 70120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49935e+03 2.42349e+04 1.83232e+04 1.71255e+02 3.47212e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58923e+04 -2.03080e+03 -2.59244e+05 5.90961e+02 -1.44091e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52996e+04 -8.87913e+04 1.24451e+06 2.95995e+02 6.65299e+02 Constr. rmsd 3.07248e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 35060999 vol min/aver 0.312! load imb.: force 11.1% pme mesh/force 1.097 Step Time 35061000 70122.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45609e+03 2.46931e+04 1.81127e+04 2.05959e+02 3.46893e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57820e+04 -2.19084e+03 -2.58219e+05 5.98141e+02 -1.43093e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56890e+04 -8.74036e+04 1.24456e+06 2.98080e+02 -1.51900e+02 Constr. rmsd 3.05748e-06 DD step 35061999 vol min/aver 0.332 load imb.: force 7.5% pme mesh/force 1.140 Step Time 35062000 70124.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41604e+03 2.45647e+04 1.83516e+04 2.06698e+02 3.57015e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58601e+04 -2.55498e+03 -2.58392e+05 6.67930e+02 -1.43310e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61202e+04 -8.71895e+04 1.24445e+06 3.00388e+02 6.25172e+02 Constr. rmsd 3.24075e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35062999 vol min/aver 0.314! load imb.: force 10.5% pme mesh/force 1.087 Step Time 35063000 70126.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37809e+03 2.47421e+04 1.82393e+04 1.77309e+02 3.42432e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56833e+04 -2.39511e+03 -2.58017e+05 6.62115e+02 -1.43106e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59163e+04 -8.71897e+04 1.24442e+06 2.99296e+02 -1.80986e+02 Constr. rmsd 3.23998e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35063999 vol min/aver 0.323! load imb.: force 7.6% pme mesh/force 1.114 Step Time 35064000 70128.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50537e+03 2.42342e+04 1.81001e+04 1.73625e+02 3.53656e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58798e+04 -2.49197e+03 -2.58780e+05 6.28582e+02 -1.44214e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56320e+04 -8.85818e+04 1.24437e+06 2.97775e+02 -3.89036e+02 Constr. rmsd 3.01113e-06 DD step 35064999 vol min/aver 0.320 load imb.: force 10.7% pme mesh/force 1.095 Step Time 35065000 70130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61129e+03 2.44315e+04 1.81599e+04 1.63435e+02 3.45071e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58574e+04 -2.35941e+03 -2.58429e+05 6.04688e+02 -1.43510e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49389e+04 -8.85708e+04 1.24442e+06 2.94065e+02 -5.64911e+02 Constr. rmsd 3.05256e-06 DD step 35065999 vol min/aver 0.322 load imb.: force 10.6% pme mesh/force 1.112 Step Time 35066000 70132.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60889e+03 2.43513e+04 1.80728e+04 1.86321e+02 3.28650e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58804e+04 -1.86738e+03 -2.59900e+05 6.39109e+02 -1.44742e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53918e+04 -8.93504e+04 1.24450e+06 2.96489e+02 -1.79424e+02 Constr. rmsd 2.99230e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35066999 vol min/aver 0.315! load imb.: force 12.9% pme mesh/force 1.072 Step Time 35067000 70134.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28663e+03 2.41803e+04 1.81309e+04 1.78158e+02 3.59586e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59785e+04 -2.15332e+03 -2.58885e+05 6.47149e+02 -1.44041e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55244e+04 -8.85168e+04 1.24452e+06 2.97199e+02 2.25395e+02 Constr. rmsd 3.08510e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35067999 vol min/aver 0.319! load imb.: force 9.3% pme mesh/force 1.101 Step Time 35068000 70136.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52174e+03 2.44013e+04 1.83976e+04 1.89128e+02 3.48141e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57094e+04 -2.51084e+03 -2.58452e+05 6.31182e+02 -1.43631e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57352e+04 -8.78961e+04 1.24472e+06 2.98327e+02 7.81866e+01 Constr. rmsd 3.04550e-06 DD step 35068999 vol min/aver 0.313 load imb.: force 11.3% pme mesh/force 1.073 Step Time 35069000 70138.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51181e+03 2.43241e+04 1.80909e+04 1.72215e+02 3.54825e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57759e+04 -2.45942e+03 -2.58666e+05 6.50888e+02 -1.44052e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51179e+04 -8.89340e+04 1.24491e+06 2.95022e+02 3.07524e+02 Constr. rmsd 2.96380e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35069999 vol min/aver 0.318! load imb.: force 12.3% pme mesh/force 1.060 Step Time 35070000 70140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56297e+03 2.42554e+04 1.81171e+04 2.26295e+02 3.50366e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58147e+04 -2.70517e+03 -2.58366e+05 6.08333e+02 -1.43983e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.66014e+04 -8.73811e+04 1.24485e+06 3.02963e+02 -1.35189e+02 Constr. rmsd 3.26865e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35070999 vol min/aver 0.332! load imb.: force 9.2% pme mesh/force 1.070 Step Time 35071000 70142.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42738e+03 2.45649e+04 1.82587e+04 2.03570e+02 3.43617e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55689e+04 -1.81468e+03 -2.59109e+05 6.34697e+02 -1.43830e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60287e+04 -8.78010e+04 1.24488e+06 2.99898e+02 6.22731e+01 Constr. rmsd 3.10840e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35071999 vol min/aver 0.337! load imb.: force 12.1% pme mesh/force 1.083 Step Time 35072000 70144.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65187e+03 2.43018e+04 1.81855e+04 1.85371e+02 3.39655e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55473e+04 -2.93279e+03 -2.58858e+05 6.12706e+02 -1.44910e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54948e+04 -8.94151e+04 1.24487e+06 2.97040e+02 -2.90702e+02 Constr. rmsd 3.00388e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35072999 vol min/aver 0.320! load imb.: force 9.6% pme mesh/force 1.088 Step Time 35073000 70146.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47429e+03 2.42812e+04 1.81027e+04 2.01241e+02 3.44346e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57532e+04 -2.37941e+03 -2.59110e+05 6.23470e+02 -1.44610e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45403e+04 -9.00698e+04 1.24489e+06 2.91931e+02 9.70614e+01 Constr. rmsd 3.04510e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35073999 vol min/aver 0.314! load imb.: force 11.7% pme mesh/force 1.064 Step Time 35074000 70148.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33913e+03 2.43962e+04 1.82285e+04 2.14294e+02 3.51182e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57174e+04 -2.19129e+03 -2.59872e+05 5.91757e+02 -1.45064e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55372e+04 -8.95270e+04 1.24499e+06 2.97267e+02 1.75390e+02 Constr. rmsd 2.97442e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35074999 vol min/aver 0.334! load imb.: force 10.4% pme mesh/force 1.070 Step Time 35075000 70150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52851e+03 2.41240e+04 1.81624e+04 1.53700e+02 3.38596e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55723e+04 -2.00185e+03 -2.59857e+05 6.56165e+02 -1.45276e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49613e+04 -9.03142e+04 1.24505e+06 2.94185e+02 4.37266e+01 Constr. rmsd 3.19009e-06 DD step 35075999 vol min/aver 0.314 load imb.: force 14.3% pme mesh/force 1.057 Step Time 35076000 70152.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43170e+03 2.42101e+04 1.80904e+04 2.17061e+02 3.48834e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58944e+04 -1.19745e+03 -2.60382e+05 6.49772e+02 -1.44597e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43516e+04 -9.02458e+04 1.24511e+06 2.90921e+02 4.19232e+02 Constr. rmsd 3.02145e-06 DD step 35076999 vol min/aver 0.320 load imb.: force 9.3% pme mesh/force 1.082 Step Time 35077000 70154.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58393e+03 2.39489e+04 1.82586e+04 1.79130e+02 3.56201e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55952e+04 -2.22679e+03 -2.59224e+05 6.16056e+02 -1.44707e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51195e+04 -8.95877e+04 1.24510e+06 2.95031e+02 -6.24635e+01 Constr. rmsd 2.94728e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35077999 vol min/aver 0.328! load imb.: force 12.0% pme mesh/force 1.100 Step Time 35078000 70156.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36198e+03 2.43971e+04 1.81264e+04 1.87461e+02 3.35948e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57009e+04 -2.21988e+03 -2.59066e+05 6.49441e+02 -1.44503e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50455e+04 -8.94573e+04 1.24496e+06 2.94635e+02 -7.14152e+02 Constr. rmsd 2.97277e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35078999 vol min/aver 0.308! load imb.: force 10.1% pme mesh/force 1.094 Step Time 35079000 70158.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34739e+03 2.43242e+04 1.81302e+04 1.76371e+02 3.40189e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56337e+04 -2.39474e+03 -2.58586e+05 6.52661e+02 -1.44314e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50565e+04 -8.92577e+04 1.24520e+06 2.94694e+02 -1.42635e+02 Constr. rmsd 2.93390e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35079999 vol min/aver 0.328! load imb.: force 13.9% pme mesh/force 1.125 Step Time 35080000 70160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59004e+03 2.45287e+04 1.81104e+04 1.80594e+02 3.30266e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54678e+04 -2.23868e+03 -2.58642e+05 6.32672e+02 -1.44068e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51004e+04 -8.89673e+04 1.24518e+06 2.94929e+02 -2.36714e+02 Constr. rmsd 3.03976e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35080999 vol min/aver 0.331! load imb.: force 10.6% pme mesh/force 1.045 Step Time 35081000 70162.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52224e+03 2.44954e+04 1.80881e+04 1.89044e+02 3.42796e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54640e+04 -2.32706e+03 -2.58310e+05 6.28380e+02 -1.43822e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57256e+04 -8.80962e+04 1.24529e+06 2.98275e+02 1.11550e+02 Constr. rmsd 3.06124e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35081999 vol min/aver 0.328! load imb.: force 9.6% pme mesh/force 1.089 Step Time 35082000 70164.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62101e+03 2.44328e+04 1.81114e+04 1.87549e+02 3.37927e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56989e+04 -2.09003e+03 -2.58636e+05 6.25899e+02 -1.43669e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55224e+04 -8.81469e+04 1.24532e+06 2.97188e+02 -1.83866e+02 Constr. rmsd 3.00472e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35082999 vol min/aver 0.299! load imb.: force 13.3% pme mesh/force 1.075 Step Time 35083000 70166.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46860e+03 2.42143e+04 1.80849e+04 1.59519e+02 3.42549e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57655e+04 -2.41793e+03 -2.58967e+05 6.59195e+02 -1.44608e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53981e+04 -8.92098e+04 1.24523e+06 2.96522e+02 2.93452e+00 Constr. rmsd 2.97482e-06 DD step 35083999 vol min/aver 0.327 load imb.: force 10.4% pme mesh/force 1.079 Step Time 35084000 70168.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47383e+03 2.39711e+04 1.82685e+04 1.98597e+02 3.43867e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57572e+04 -2.21008e+03 -2.59269e+05 6.43948e+02 -1.44727e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52491e+04 -8.94778e+04 1.24533e+06 2.95725e+02 -2.29305e+01 Constr. rmsd 2.97951e-06 DD step 35084999 vol min/aver 0.325 load imb.: force 9.7% pme mesh/force 1.074 Step Time 35085000 70170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57090e+03 2.39365e+04 1.80265e+04 2.33603e+02 3.60516e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60411e+04 -2.83098e+03 -2.58465e+05 5.88035e+02 -1.44294e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53776e+04 -8.89168e+04 1.24539e+06 2.96413e+02 -1.01154e+02 Constr. rmsd 2.97529e-06 DD step 35085999 vol min/aver 0.326 load imb.: force 11.6% pme mesh/force 1.082 Step Time 35086000 70172.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27422e+03 2.44792e+04 1.81261e+04 1.59215e+02 3.39839e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57294e+04 -2.61027e+03 -2.58932e+05 6.40450e+02 -1.44735e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53411e+04 -8.93939e+04 1.24548e+06 2.96218e+02 2.19618e+02 Constr. rmsd 3.06246e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35086999 vol min/aver 0.325! load imb.: force 11.9% pme mesh/force 1.100 Step Time 35087000 70174.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48629e+03 2.45229e+04 1.80847e+04 1.74671e+02 3.30841e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54957e+04 -2.34744e+03 -2.58255e+05 6.13104e+02 -1.43917e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52847e+04 -8.86319e+04 1.24552e+06 2.95916e+02 1.42120e+02 Constr. rmsd 3.08317e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35087999 vol min/aver 0.303! load imb.: force 13.3% pme mesh/force 1.104 Step Time 35088000 70176.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40105e+03 2.42935e+04 1.80670e+04 2.15485e+02 3.33980e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56174e+04 -2.45947e+03 -2.58856e+05 6.30479e+02 -1.44750e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50506e+04 -8.96998e+04 1.24553e+06 2.94662e+02 -3.25752e+02 Constr. rmsd 3.08374e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35088999 vol min/aver 0.304! load imb.: force 12.9% pme mesh/force 1.044 Step Time 35089000 70178.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39074e+03 2.38474e+04 1.81109e+04 1.94060e+02 3.39402e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55797e+04 -2.22435e+03 -2.58751e+05 6.12761e+02 -1.44845e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48715e+04 -8.99738e+04 1.24561e+06 2.93704e+02 1.24233e+02 Constr. rmsd 3.02800e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35089999 vol min/aver 0.286! load imb.: force 10.3% pme mesh/force 1.058 Step Time 35090000 70180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53143e+03 2.42668e+04 1.81628e+04 1.82175e+02 3.41993e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58718e+04 -1.75166e+03 -2.59718e+05 6.07976e+02 -1.44427e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42643e+04 -9.01629e+04 1.24563e+06 2.90454e+02 -7.69899e+01 Constr. rmsd 3.07691e-06 DD step 35090999 vol min/aver 0.291 load imb.: force 12.8% pme mesh/force 1.074 Step Time 35091000 70182.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49576e+03 2.46488e+04 1.82021e+04 1.95645e+02 3.48497e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55976e+04 -2.43410e+03 -2.58325e+05 6.40006e+02 -1.43494e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53666e+04 -8.81275e+04 1.24566e+06 2.96354e+02 -8.95462e+01 Constr. rmsd 3.11380e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35091999 vol min/aver 0.312! load imb.: force 12.0% pme mesh/force 1.097 Step Time 35092000 70184.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48256e+03 2.40258e+04 1.82456e+04 1.86838e+02 3.49077e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56436e+04 -2.35751e+03 -2.59190e+05 6.43537e+02 -1.44829e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56208e+04 -8.92079e+04 1.24566e+06 2.97715e+02 6.24884e+01 Constr. rmsd 3.01632e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35092999 vol min/aver 0.305! load imb.: force 10.6% pme mesh/force 1.117 Step Time 35093000 70186.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50036e+03 2.42755e+04 1.81849e+04 2.00399e+02 3.47758e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53769e+04 -2.20808e+03 -2.58874e+05 6.47900e+02 -1.44419e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54923e+04 -8.89263e+04 1.24562e+06 2.97027e+02 5.83492e+02 Constr. rmsd 3.14868e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35093999 vol min/aver 0.310! load imb.: force 11.1% pme mesh/force 1.098 Step Time 35094000 70188.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45086e+03 2.44514e+04 1.80742e+04 1.93779e+02 3.47733e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55875e+04 -2.64657e+03 -2.58068e+05 6.27128e+02 -1.43852e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52422e+04 -8.86100e+04 1.24574e+06 2.95688e+02 3.71305e+02 Constr. rmsd 2.96899e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35094999 vol min/aver 0.314! load imb.: force 11.2% pme mesh/force 1.122 Step Time 35095000 70190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50356e+03 2.46724e+04 1.82006e+04 2.13389e+02 3.42196e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.52809e+04 -2.64606e+03 -2.58387e+05 6.48804e+02 -1.44092e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55137e+04 -8.85781e+04 1.24577e+06 2.97141e+02 -1.96032e+02 Constr. rmsd 2.99298e-06 DD step 35095999 vol min/aver 0.331 load imb.: force 13.3% pme mesh/force 1.119 Step Time 35096000 70192.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57702e+03 2.48172e+04 1.81864e+04 1.82830e+02 3.48317e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.52883e+04 -2.39525e+03 -2.58574e+05 6.27593e+02 -1.43806e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49567e+04 -8.88498e+04 1.24579e+06 2.94160e+02 2.34796e+02 Constr. rmsd 3.07731e-06 DD step 35096999 vol min/aver 0.309 load imb.: force 10.1% pme mesh/force 1.086 Step Time 35097000 70194.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21208e+03 2.47555e+04 1.81287e+04 1.69620e+02 3.48407e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54119e+04 -2.28665e+03 -2.58688e+05 6.47277e+02 -1.44165e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53669e+04 -8.87984e+04 1.24584e+06 2.96355e+02 4.38868e+02 Constr. rmsd 3.02993e-06 DD step 35097999 vol min/aver 0.308 load imb.: force 10.4% pme mesh/force 1.101 Step Time 35098000 70196.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47512e+03 2.40763e+04 1.80725e+04 1.60495e+02 3.49564e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57002e+04 -2.31185e+03 -2.58607e+05 6.53832e+02 -1.44284e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53759e+04 -8.89084e+04 1.24585e+06 2.96404e+02 1.09205e+02 Constr. rmsd 3.03024e-06 DD step 35098999 vol min/aver 0.329 load imb.: force 10.8% pme mesh/force 1.099 Step Time 35099000 70198.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33379e+03 2.44705e+04 1.81496e+04 1.91247e+02 3.37305e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53439e+04 -2.63591e+03 -2.58719e+05 6.23561e+02 -1.44869e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57532e+04 -8.91160e+04 1.24590e+06 2.98423e+02 -9.95641e+01 Constr. rmsd 2.98165e-06 DD step 35099999 vol min/aver 0.326 load imb.: force 13.4% pme mesh/force 1.095 Step Time 35100000 70200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50794e+03 2.45227e+04 1.80962e+04 1.92015e+02 3.45848e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55127e+04 -2.53837e+03 -2.58200e+05 6.41707e+02 -1.43807e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54945e+04 -8.83123e+04 1.24597e+06 2.97038e+02 3.13890e+01 Constr. rmsd 2.96696e-06 DD step 35100999 vol min/aver 0.317 load imb.: force 10.6% pme mesh/force 1.082 Step Time 35101000 70202.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53967e+03 2.44906e+04 1.79611e+04 1.58899e+02 3.42998e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55792e+04 -2.53229e+03 -2.58989e+05 6.20665e+02 -1.44741e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56305e+04 -8.91108e+04 1.24602e+06 2.97766e+02 -1.06608e+02 Constr. rmsd 3.03904e-06 DD step 35101999 vol min/aver 0.321 load imb.: force 11.2% pme mesh/force 1.119 Step Time 35102000 70204.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42298e+03 2.44187e+04 1.79579e+04 2.07242e+02 3.32017e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.52811e+04 -3.36435e+03 -2.57778e+05 6.10540e+02 -1.44924e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53332e+04 -8.95909e+04 1.24610e+06 2.96175e+02 -6.66549e+02 Constr. rmsd 2.99320e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 35102999 vol min/aver 0.311! load imb.: force 11.5% pme mesh/force 1.118 Step Time 35103000 70206.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62434e+03 2.43018e+04 1.81879e+04 1.90340e+02 3.47959e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56109e+04 -3.04810e+03 -2.57554e+05 6.36109e+02 -1.43571e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51314e+04 -8.84399e+04 1.24611e+06 2.95095e+02 -3.64679e+02 Constr. rmsd 3.04677e-06 DD step 35103999 vol min/aver 0.310 load imb.: force 10.0% pme mesh/force 1.125 Step Time 35104000 70208.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49031e+03 2.40552e+04 1.80487e+04 1.86574e+02 3.39099e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55356e+04 -2.24647e+03 -2.58696e+05 6.23757e+02 -1.44611e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55709e+04 -8.90399e+04 1.24610e+06 2.97448e+02 -2.33332e+02 Constr. rmsd 3.05288e-06 DD step 35104999 vol min/aver 0.307 load imb.: force 9.4% pme mesh/force 1.114 Step Time 35105000 70210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49084e+03 2.43626e+04 1.81468e+04 2.08914e+02 3.31015e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54768e+04 -2.37150e+03 -2.58899e+05 6.30732e+02 -1.44643e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55393e+04 -8.91041e+04 1.24602e+06 2.97278e+02 -2.91696e+02 Constr. rmsd 3.03106e-06 DD step 35105999 vol min/aver 0.307 load imb.: force 10.0% pme mesh/force 1.078 Step Time 35106000 70212.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46000e+03 2.42732e+04 1.80465e+04 1.34186e+02 3.38750e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55949e+04 -2.03246e+03 -2.59240e+05 6.52062e+02 -1.44724e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45627e+04 -9.01617e+04 1.24605e+06 2.92051e+02 8.88836e+01 Constr. rmsd 2.98739e-06 DD step 35106999 vol min/aver 0.332 load imb.: force 9.9% pme mesh/force 1.079 Step Time 35107000 70214.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49150e+03 2.40159e+04 1.81185e+04 1.81087e+02 3.41296e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56199e+04 -2.17355e+03 -2.59106e+05 6.24215e+02 -1.44815e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44355e+04 -9.03797e+04 1.24611e+06 2.91370e+02 -1.13585e+02 Constr. rmsd 2.83943e-06 DD step 35107999 vol min/aver 0.353 load imb.: force 12.0% pme mesh/force 1.094 Step Time 35108000 70216.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37731e+03 2.43189e+04 1.79610e+04 1.68916e+02 3.45742e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59102e+04 -2.81868e+03 -2.57830e+05 6.46460e+02 -1.43808e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58977e+04 -8.79105e+04 1.24613e+06 2.99196e+02 -1.57647e+02 Constr. rmsd 3.13783e-06 DD step 35108999 vol min/aver 0.338 load imb.: force 10.6% pme mesh/force 1.097 Step Time 35109000 70218.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57438e+03 2.43569e+04 1.80690e+04 2.04132e+02 3.52442e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59261e+04 -2.68895e+03 -2.58226e+05 6.62564e+02 -1.43598e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50581e+04 -8.85397e+04 1.24615e+06 2.94703e+02 -3.11658e+02 Constr. rmsd 2.90446e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35109999 vol min/aver 0.332! load imb.: force 10.6% pme mesh/force 1.095 Step Time 35110000 70220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43425e+03 2.43287e+04 1.79543e+04 1.78630e+02 3.40025e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56349e+04 -1.44415e+03 -2.59969e+05 6.53286e+02 -1.44829e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51586e+04 -8.96705e+04 1.24617e+06 2.95240e+02 1.93037e+02 Constr. rmsd 3.10081e-06 DD step 35110999 vol min/aver 0.315 load imb.: force 9.3% pme mesh/force 1.085 Step Time 35111000 70222.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61783e+03 2.43134e+04 1.80661e+04 1.71643e+02 3.42442e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55575e+04 -2.52946e+03 -2.58283e+05 6.51034e+02 -1.44011e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53736e+04 -8.86370e+04 1.24621e+06 2.96392e+02 -1.47428e+02 Constr. rmsd 3.02040e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35111999 vol min/aver 0.317! load imb.: force 12.0% pme mesh/force 1.064 Step Time 35112000 70224.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63180e+03 2.45881e+04 1.81532e+04 1.61772e+02 3.37891e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58086e+04 -2.71234e+03 -2.57887e+05 5.91511e+02 -1.43286e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57556e+04 -8.75301e+04 1.24634e+06 2.98436e+02 -3.73652e+01 Constr. rmsd 3.14984e-06 DD step 35112999 vol min/aver 0.320 load imb.: force 8.9% pme mesh/force 1.112 Step Time 35113000 70226.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38131e+03 2.48625e+04 1.80395e+04 1.59191e+02 3.41823e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55456e+04 -2.20246e+03 -2.58064e+05 6.72132e+02 -1.43188e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59340e+04 -8.72539e+04 1.24632e+06 2.99391e+02 3.38076e+02 Constr. rmsd 3.06533e-06 DD step 35113999 vol min/aver 0.319 load imb.: force 13.8% pme mesh/force 1.069 Step Time 35114000 70228.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47262e+03 2.43729e+04 1.78428e+04 1.57376e+02 3.46886e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59036e+04 -2.02003e+03 -2.58784e+05 6.49670e+02 -1.43937e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54412e+04 -8.84954e+04 1.24644e+06 2.96753e+02 1.30646e+02 Constr. rmsd 3.03942e-06 DD step 35114999 vol min/aver 0.322 load imb.: force 9.1% pme mesh/force 1.120 Step Time 35115000 70230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39252e+03 2.43432e+04 1.80416e+04 2.05217e+02 3.44503e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58812e+04 -1.93695e+03 -2.59596e+05 6.24739e+02 -1.44599e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58026e+04 -8.87967e+04 1.24652e+06 2.98688e+02 4.72917e+02 Constr. rmsd 3.04121e-06 DD step 35115999 vol min/aver 0.332 load imb.: force 12.8% pme mesh/force 1.120 Step Time 35116000 70232.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37862e+03 2.41605e+04 1.80330e+04 1.50283e+02 3.36708e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59980e+04 -2.11087e+03 -2.58676e+05 6.23021e+02 -1.44076e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48962e+04 -8.91801e+04 1.24652e+06 2.93836e+02 4.02311e+02 Constr. rmsd 2.93661e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35116999 vol min/aver 0.320! load imb.: force 8.1% pme mesh/force 1.139 Step Time 35117000 70234.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32316e+03 2.43020e+04 1.80773e+04 2.10140e+02 3.60224e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59382e+04 -2.02190e+03 -2.58957e+05 5.93964e+02 -1.43932e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51908e+04 -8.87415e+04 1.24651e+06 2.95413e+02 2.78908e+02 Constr. rmsd 3.01147e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35117999 vol min/aver 0.319! load imb.: force 9.4% pme mesh/force 1.141 Step Time 35118000 70236.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.79358e+03 2.40862e+04 1.81571e+04 1.89509e+02 3.43106e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58339e+04 -1.97719e+03 -2.59585e+05 6.57753e+02 -1.44413e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56480e+04 -8.87653e+04 1.24662e+06 2.97860e+02 -8.12427e+01 Constr. rmsd 3.10609e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35118999 vol min/aver 0.340! load imb.: force 10.2% pme mesh/force 1.110 Step Time 35119000 70238.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44052e+03 2.40413e+04 1.80722e+04 2.14345e+02 3.49478e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58235e+04 -1.55029e+03 -2.60159e+05 6.10799e+02 -1.45012e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49780e+04 -9.00342e+04 1.24658e+06 2.94274e+02 3.90780e+02 Constr. rmsd 2.91390e-06 DD step 35119999 vol min/aver 0.341 load imb.: force 10.8% pme mesh/force 1.109 Step Time 35120000 70240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57367e+03 2.41143e+04 1.77419e+04 2.06681e+02 3.36407e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58016e+04 -1.84165e+03 -2.59394e+05 6.35765e+02 -1.44798e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51585e+04 -8.96392e+04 1.24653e+06 2.95240e+02 9.68300e+01 Constr. rmsd 2.96633e-06 DD step 35120999 vol min/aver 0.341 load imb.: force 11.5% pme mesh/force 1.096 Step Time 35121000 70242.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56027e+03 2.43694e+04 1.81673e+04 1.88558e+02 3.37972e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57580e+04 -2.20585e+03 -2.59211e+05 6.16490e+02 -1.44377e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46317e+04 -8.97451e+04 1.24660e+06 2.92420e+02 -1.76909e+02 Constr. rmsd 2.89080e-06 DD step 35121999 vol min/aver 0.314 load imb.: force 10.4% pme mesh/force 1.094 Step Time 35122000 70244.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32725e+03 2.42384e+04 1.81789e+04 1.73642e+02 3.37834e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56180e+04 -2.29764e+03 -2.59143e+05 6.37788e+02 -1.44888e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.39840e+04 -9.09044e+04 1.24661e+06 2.88954e+02 -1.39106e+02 Constr. rmsd 3.02032e-06 DD step 35122999 vol min/aver 0.318 load imb.: force 8.3% pme mesh/force 1.104 Step Time 35123000 70246.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59237e+03 2.38506e+04 1.81083e+04 1.75234e+02 3.53194e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58958e+04 -2.70977e+03 -2.59702e+05 6.09650e+02 -1.45648e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52219e+04 -9.04256e+04 1.24671e+06 2.95579e+02 5.59275e+01 Constr. rmsd 3.05973e-06 DD step 35123999 vol min/aver 0.304 load imb.: force 11.3% pme mesh/force 1.107 Step Time 35124000 70248.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42451e+03 2.41020e+04 1.81045e+04 1.95085e+02 3.44522e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57958e+04 -2.31929e+03 -2.58963e+05 6.24790e+02 -1.44591e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55797e+04 -8.90110e+04 1.24679e+06 2.97495e+02 2.49774e+02 Constr. rmsd 3.14559e-06 DD step 35124999 vol min/aver 0.317 load imb.: force 9.6% pme mesh/force 1.125 Step Time 35125000 70250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61881e+03 2.43435e+04 1.79916e+04 2.04889e+02 3.42393e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55626e+04 -1.83220e+03 -2.58669e+05 6.49315e+02 -1.43707e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53183e+04 -8.83886e+04 1.24690e+06 2.96096e+02 1.33246e+01 Constr. rmsd 2.84224e-06 DD step 35125999 vol min/aver 0.309 load imb.: force 12.4% pme mesh/force 1.106 Step Time 35126000 70252.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54107e+03 2.45827e+04 1.79541e+04 1.83737e+02 3.38537e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55981e+04 -2.39652e+03 -2.58315e+05 6.17103e+02 -1.43849e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49294e+04 -8.89194e+04 1.24684e+06 2.94014e+02 2.21850e+02 Constr. rmsd 2.98426e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35126999 vol min/aver 0.317! load imb.: force 10.8% pme mesh/force 1.102 Step Time 35127000 70254.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56255e+03 2.51222e+04 1.81896e+04 2.11748e+02 3.38075e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56499e+04 -2.70298e+03 -2.58120e+05 6.44660e+02 -1.43062e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53161e+04 -8.77457e+04 1.24699e+06 2.96084e+02 4.90931e+01 Constr. rmsd 3.03128e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35127999 vol min/aver 0.317! load imb.: force 11.1% pme mesh/force 1.118 Step Time 35128000 70256.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72080e+03 2.45071e+04 1.79338e+04 1.72944e+02 3.49074e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56961e+04 -2.69566e+03 -2.58096e+05 6.23895e+02 -1.43646e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60549e+04 -8.75912e+04 1.24698e+06 3.00038e+02 1.55671e+02 Constr. rmsd 3.09428e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35128999 vol min/aver 0.318! load imb.: force 11.4% pme mesh/force 1.124 Step Time 35129000 70258.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51744e+03 2.40400e+04 1.81869e+04 1.85688e+02 3.44286e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58579e+04 -2.49290e+03 -2.58627e+05 6.22606e+02 -1.44267e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58376e+04 -8.84292e+04 1.24700e+06 2.98875e+02 1.48669e+02 Constr. rmsd 3.17764e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35129999 vol min/aver 0.329! load imb.: force 9.9% pme mesh/force 1.134 Step Time 35130000 70260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44042e+03 2.39913e+04 1.80653e+04 1.99401e+02 3.45653e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57110e+04 -2.18381e+03 -2.59531e+05 6.18369e+02 -1.45233e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61527e+04 -8.90800e+04 1.24703e+06 3.00561e+02 2.82460e+02 Constr. rmsd 3.05039e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35130999 vol min/aver 0.304! load imb.: force 10.6% pme mesh/force 1.101 Step Time 35131000 70262.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31378e+03 2.40543e+04 1.80372e+04 1.89599e+02 3.52552e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58799e+04 -2.55078e+03 -2.58909e+05 5.78253e+02 -1.44881e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45154e+04 -9.03653e+04 1.24698e+06 2.91798e+02 1.18015e+02 Constr. rmsd 2.90977e-06 DD step 35131999 vol min/aver 0.318 load imb.: force 13.6% pme mesh/force 1.101 Step Time 35132000 70264.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49946e+03 2.40602e+04 1.80717e+04 1.69091e+02 3.39687e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57930e+04 -2.11166e+03 -2.59361e+05 6.16851e+02 -1.44865e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51092e+04 -8.97561e+04 1.24687e+06 2.94976e+02 3.14311e+01 Constr. rmsd 3.10976e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35132999 vol min/aver 0.307! load imb.: force 10.0% pme mesh/force 1.099 Step Time 35133000 70266.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64989e+03 2.40882e+04 1.79870e+04 1.63797e+02 3.46345e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58009e+04 -2.23506e+03 -2.59246e+05 6.22776e+02 -1.44705e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56633e+04 -8.90417e+04 1.24700e+06 2.97942e+02 -1.28515e+02 Constr. rmsd 2.99714e-06 DD step 35133999 vol min/aver 0.325 load imb.: force 9.2% pme mesh/force 1.073 Step Time 35134000 70268.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47502e+03 2.39244e+04 1.81941e+04 2.18572e+02 3.51821e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59197e+04 -2.41389e+03 -2.58290e+05 6.04794e+02 -1.43849e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54888e+04 -8.83605e+04 1.24699e+06 2.97008e+02 1.68354e+02 Constr. rmsd 2.98096e-06 DD step 35134999 vol min/aver 0.329 load imb.: force 11.4% pme mesh/force 1.067 Step Time 35135000 70270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40693e+03 2.38784e+04 1.81184e+04 1.94363e+02 3.53134e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57103e+04 -2.17690e+03 -2.58923e+05 6.37949e+02 -1.44622e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54627e+04 -8.91598e+04 1.24701e+06 2.96868e+02 3.45393e+02 Constr. rmsd 3.00761e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 35135999 vol min/aver 0.333! load imb.: force 12.2% pme mesh/force 1.070 Step Time 35136000 70272.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43779e+03 2.43248e+04 1.80368e+04 1.46439e+02 3.43029e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58768e+04 -2.39862e+03 -2.58958e+05 5.92039e+02 -1.44512e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55682e+04 -8.89437e+04 1.24730e+06 2.97433e+02 -7.88443e+01 Constr. rmsd 3.02441e-06 DD step 35136999 vol min/aver 0.322 load imb.: force 10.7% pme mesh/force 1.066 Step Time 35137000 70274.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54112e+03 2.42354e+04 1.79277e+04 1.88993e+02 3.30985e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54723e+04 -2.89351e+03 -2.57799e+05 6.30151e+02 -1.44387e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49134e+04 -8.94738e+04 1.24739e+06 2.93928e+02 -8.34536e+01 Constr. rmsd 3.01392e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35137999 vol min/aver 0.320! load imb.: force 11.2% pme mesh/force 1.082 Step Time 35138000 70276.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36120e+03 2.44767e+04 1.80314e+04 1.72974e+02 3.37534e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56545e+04 -2.40040e+03 -2.59131e+05 5.99334e+02 -1.44860e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46644e+04 -9.01953e+04 1.24739e+06 2.92595e+02 -1.36721e+02 Constr. rmsd 2.90672e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35138999 vol min/aver 0.322! load imb.: force 10.5% pme mesh/force 1.057 Step Time 35139000 70278.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56982e+03 2.41513e+04 1.79246e+04 1.79329e+02 3.35303e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55621e+04 -2.45793e+03 -2.59193e+05 6.23148e+02 -1.45288e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60317e+04 -8.92560e+04 1.24748e+06 2.99914e+02 5.45812e+01 Constr. rmsd 3.12282e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35139999 vol min/aver 0.342! load imb.: force 13.4% pme mesh/force 1.063 Step Time 35140000 70280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42080e+03 2.40922e+04 1.81372e+04 1.99652e+02 3.54204e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55486e+04 -2.08365e+03 -2.59118e+05 6.31055e+02 -1.44630e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53890e+04 -8.92411e+04 1.24743e+06 2.96474e+02 2.17093e+02 Constr. rmsd 3.03527e-06 DD step 35140999 vol min/aver 0.320 load imb.: force 10.7% pme mesh/force 1.091 Step Time 35141000 70282.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30394e+03 2.40309e+04 1.82038e+04 1.83528e+02 3.55080e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56841e+04 -2.28101e+03 -2.59099e+05 6.16643e+02 -1.44806e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52836e+04 -8.95223e+04 1.24734e+06 2.95910e+02 -3.84116e+01 Constr. rmsd 3.13094e-06 DD step 35141999 vol min/aver 0.316 load imb.: force 9.0% pme mesh/force 1.159 Step Time 35142000 70284.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51094e+03 2.46399e+04 1.79784e+04 1.70879e+02 3.41480e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54878e+04 -2.04948e+03 -2.58644e+05 5.96028e+02 -1.43895e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52442e+04 -8.86504e+04 1.24741e+06 2.95699e+02 -4.44647e+01 Constr. rmsd 3.03028e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35142999 vol min/aver 0.337! load imb.: force 10.6% pme mesh/force 1.054 Step Time 35143000 70286.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63382e+03 2.43380e+04 1.81567e+04 1.71940e+02 3.41161e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55877e+04 -3.06614e+03 -2.58131e+05 6.03607e+02 -1.44294e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48683e+04 -8.94252e+04 1.24740e+06 2.93687e+02 -7.13490e+02 Constr. rmsd 2.97540e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35143999 vol min/aver 0.333! load imb.: force 9.5% pme mesh/force 1.120 Step Time 35144000 70288.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37239e+03 2.43247e+04 1.80158e+04 1.84001e+02 3.43151e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57435e+04 -2.22572e+03 -2.58976e+05 6.74590e+02 -1.44455e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52577e+04 -8.91974e+04 1.24754e+06 2.95771e+02 4.19595e+02 Constr. rmsd 3.16921e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35144999 vol min/aver 0.311! load imb.: force 11.4% pme mesh/force 1.081 Step Time 35145000 70290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70239e+03 2.41942e+04 1.79640e+04 1.94453e+02 3.44252e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55057e+04 -2.02965e+03 -2.58992e+05 6.43120e+02 -1.44376e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57034e+04 -8.86723e+04 1.24773e+06 2.98157e+02 -4.26050e+02 Constr. rmsd 2.94038e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35145999 vol min/aver 0.325! load imb.: force 10.0% pme mesh/force 1.079 Step Time 35146000 70292.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50740e+03 2.45333e+04 1.80506e+04 2.15723e+02 3.38679e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55336e+04 -2.46030e+03 -2.59115e+05 6.43160e+02 -1.44705e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51001e+04 -8.96048e+04 1.24781e+06 2.94927e+02 -1.18471e+02 Constr. rmsd 3.03829e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35146999 vol min/aver 0.324! load imb.: force 10.0% pme mesh/force 1.057 Step Time 35147000 70294.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49881e+03 2.42928e+04 1.78554e+04 1.80520e+02 3.34374e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55308e+04 -2.53996e+03 -2.58679e+05 6.57509e+02 -1.44860e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56927e+04 -8.91670e+04 1.24793e+06 2.98099e+02 -1.08290e+02 Constr. rmsd 2.95846e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35147999 vol min/aver 0.332! load imb.: force 10.6% pme mesh/force 1.058 Step Time 35148000 70296.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55089e+03 2.44956e+04 1.82623e+04 1.81247e+02 3.56993e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56165e+04 -2.56855e+03 -2.58994e+05 6.08438e+02 -1.44278e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49332e+04 -8.93448e+04 1.24798e+06 2.94034e+02 1.68581e+02 Constr. rmsd 2.93552e-06 DD step 35148999 vol min/aver 0.344 load imb.: force 10.0% pme mesh/force 1.088 Step Time 35149000 70298.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63093e+03 2.44117e+04 1.81130e+04 1.34288e+02 3.51747e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58466e+04 -2.08888e+03 -2.58966e+05 6.18492e+02 -1.43782e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53958e+04 -8.83862e+04 1.24806e+06 2.96510e+02 8.07589e+02 Constr. rmsd 2.93795e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35149999 vol min/aver 0.345! load imb.: force 12.7% pme mesh/force 1.088 Step Time 35150000 70300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48824e+03 2.42414e+04 1.80893e+04 1.82401e+02 3.49434e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57031e+04 -2.32604e+03 -2.59240e+05 6.09715e+02 -1.44757e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56075e+04 -8.91497e+04 1.24788e+06 2.97643e+02 6.17464e+01 Constr. rmsd 2.95617e-06 DD step 35150999 vol min/aver 0.340 load imb.: force 11.6% pme mesh/force 1.055 Step Time 35151000 70302.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42751e+03 2.42940e+04 1.79932e+04 2.32660e+02 3.46531e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55488e+04 -2.09313e+03 -2.58576e+05 6.12947e+02 -1.44095e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55045e+04 -8.85901e+04 1.24773e+06 2.97092e+02 -2.13947e+02 Constr. rmsd 3.01937e-06 DD step 35151999 vol min/aver 0.345 load imb.: force 12.4% pme mesh/force 1.118 Step Time 35152000 70304.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65036e+03 2.41822e+04 1.80522e+04 2.24126e+02 3.45786e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56532e+04 -2.35514e+03 -2.58394e+05 6.20508e+02 -1.43908e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57248e+04 -8.81836e+04 1.24775e+06 2.98271e+02 -1.90770e+02 Constr. rmsd 3.08731e-06 DD step 35152999 vol min/aver 0.322 load imb.: force 8.5% pme mesh/force 1.122 Step Time 35153000 70306.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68484e+03 2.43273e+04 1.79646e+04 1.67031e+02 3.42543e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55154e+04 -2.78381e+03 -2.58471e+05 6.02546e+02 -1.44568e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52928e+04 -8.92751e+04 1.24801e+06 2.95959e+02 1.05525e+02 Constr. rmsd 2.95914e-06 DD step 35153999 vol min/aver 0.328 load imb.: force 10.4% pme mesh/force 1.110 Step Time 35154000 70308.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60332e+03 2.42108e+04 1.80521e+04 1.64997e+02 3.47377e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55379e+04 -2.73882e+03 -2.58478e+05 6.12207e+02 -1.44562e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52024e+04 -8.93596e+04 1.24802e+06 2.95475e+02 -6.03961e+01 Constr. rmsd 2.86973e-06 DD step 35154999 vol min/aver 0.332 load imb.: force 10.0% pme mesh/force 1.113 Step Time 35155000 70310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30903e+03 2.43098e+04 1.81097e+04 1.99849e+02 3.55262e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55815e+04 -3.16199e+03 -2.58009e+05 5.90875e+02 -1.44518e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58450e+04 -8.86728e+04 1.24799e+06 2.98914e+02 -1.42415e+02 Constr. rmsd 2.99120e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35155999 vol min/aver 0.339! load imb.: force 10.2% pme mesh/force 1.087 Step Time 35156000 70312.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52080e+03 2.44245e+04 1.80512e+04 1.66130e+02 3.52050e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55743e+04 -3.31393e+03 -2.57583e+05 5.95456e+02 -1.44044e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55709e+04 -8.84731e+04 1.24808e+06 2.97447e+02 3.42954e+02 Constr. rmsd 3.04247e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35156999 vol min/aver 0.341! load imb.: force 12.5% pme mesh/force 1.091 Step Time 35157000 70314.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47098e+03 2.45355e+04 1.80989e+04 1.87704e+02 3.50207e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53157e+04 -2.70924e+03 -2.58271e+05 6.13611e+02 -1.44256e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53509e+04 -8.89052e+04 1.24800e+06 2.96270e+02 -3.53892e+02 Constr. rmsd 2.88329e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35157999 vol min/aver 0.346! load imb.: force 10.3% pme mesh/force 1.104 Step Time 35158000 70316.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41700e+03 2.38219e+04 1.82126e+04 1.43930e+02 3.48101e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55804e+04 -2.65162e+03 -2.58903e+05 6.11678e+02 -1.45286e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53577e+04 -8.99287e+04 1.24812e+06 2.96306e+02 2.17304e+02 Constr. rmsd 3.08574e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35158999 vol min/aver 0.352! load imb.: force 11.3% pme mesh/force 1.083 Step Time 35159000 70318.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39438e+03 2.43934e+04 1.80746e+04 2.31982e+02 3.46893e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55694e+04 -2.72926e+03 -2.58846e+05 6.37087e+02 -1.44805e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54688e+04 -8.93361e+04 1.24822e+06 2.96901e+02 -6.17894e+02 Constr. rmsd 3.10343e-06 DD step 35159999 vol min/aver 0.349 load imb.: force 10.8% pme mesh/force 1.086 Step Time 35160000 70320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51135e+03 2.44395e+04 1.79799e+04 1.77403e+02 3.54451e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57495e+04 -2.98065e+03 -2.58274e+05 6.43410e+02 -1.44209e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53730e+04 -8.88363e+04 1.24835e+06 2.96388e+02 -1.02979e+02 Constr. rmsd 2.97656e-06 DD step 35160999 vol min/aver 0.352 load imb.: force 9.8% pme mesh/force 1.085 Step Time 35161000 70322.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44461e+03 2.45995e+04 1.78569e+04 1.88797e+02 3.44281e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54248e+04 -2.26935e+03 -2.58425e+05 6.54243e+02 -1.44083e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53406e+04 -8.87425e+04 1.24814e+06 2.96215e+02 -1.02738e+02 Constr. rmsd 2.99477e-06 DD step 35161999 vol min/aver 0.326 load imb.: force 9.6% pme mesh/force 1.079 Step Time 35162000 70324.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33554e+03 2.44289e+04 1.81478e+04 1.58598e+02 3.34135e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55019e+04 -2.60187e+03 -2.57886e+05 6.07128e+02 -1.43966e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52723e+04 -8.86941e+04 1.24809e+06 2.95849e+02 -6.09683e+02 Constr. rmsd 2.95704e-06 DD step 35162999 vol min/aver 0.322 load imb.: force 10.6% pme mesh/force 1.082 Step Time 35163000 70326.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51241e+03 2.41730e+04 1.81299e+04 1.92537e+02 3.45708e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58139e+04 -2.50057e+03 -2.57661e+05 6.29327e+02 -1.43253e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56297e+04 -8.76235e+04 1.24811e+06 2.97762e+02 -4.45576e+02 Constr. rmsd 3.00960e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35163999 vol min/aver 0.342! load imb.: force 10.9% pme mesh/force 1.102 Step Time 35164000 70328.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54699e+03 2.42754e+04 1.80960e+04 1.99691e+02 3.38526e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56465e+04 -1.86058e+03 -2.59771e+05 5.96586e+02 -1.44885e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58911e+04 -8.89943e+04 1.24830e+06 2.99161e+02 -8.02292e+00 Constr. rmsd 3.07432e-06 DD step 35164999 vol min/aver 0.329 load imb.: force 12.0% pme mesh/force 1.062 Step Time 35165000 70330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58523e+03 2.43784e+04 1.78312e+04 1.53283e+02 3.37612e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58644e+04 -2.81130e+03 -2.58170e+05 6.26151e+02 -1.44166e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46775e+04 -8.94887e+04 1.24829e+06 2.92665e+02 -5.02506e+02 Constr. rmsd 2.89581e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35165999 vol min/aver 0.333! load imb.: force 9.4% pme mesh/force 1.081 Step Time 35166000 70332.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45725e+03 2.38857e+04 1.78661e+04 2.21904e+02 3.46565e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57125e+04 -2.48845e+03 -2.58995e+05 5.84831e+02 -1.45289e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44005e+04 -9.08890e+04 1.24819e+06 2.91183e+02 -1.87743e+02 Constr. rmsd 2.93560e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35166999 vol min/aver 0.344! load imb.: force 9.3% pme mesh/force 1.091 Step Time 35167000 70334.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66383e+03 2.43707e+04 1.79349e+04 1.76928e+02 3.40162e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58484e+04 -3.12896e+03 -2.58014e+05 6.06404e+02 -1.44140e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56343e+04 -8.85062e+04 1.24837e+06 2.97787e+02 -2.27870e+02 Constr. rmsd 3.09296e-06 DD step 35167999 vol min/aver 0.334 load imb.: force 11.9% pme mesh/force 1.062 Step Time 35168000 70336.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54930e+03 2.42671e+04 1.79416e+04 1.99023e+02 3.43316e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58296e+04 -3.42114e+03 -2.56912e+05 5.96394e+02 -1.43517e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53288e+04 -8.81883e+04 1.24823e+06 2.96152e+02 -3.95566e+02 Constr. rmsd 2.99003e-06 DD step 35168999 vol min/aver 0.327 load imb.: force 11.2% pme mesh/force 1.103 Step Time 35169000 70338.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65343e+03 2.40727e+04 1.78404e+04 1.77689e+02 3.43500e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58479e+04 -2.37692e+03 -2.58335e+05 6.25508e+02 -1.44059e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56949e+04 -8.83645e+04 1.24823e+06 2.98111e+02 -2.80514e+02 Constr. rmsd 3.10909e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35169999 vol min/aver 0.331! load imb.: force 10.3% pme mesh/force 1.091 Step Time 35170000 70340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43050e+03 2.45578e+04 1.78110e+04 1.93313e+02 3.43584e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59250e+04 -2.54631e+03 -2.58769e+05 6.14301e+02 -1.44347e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51290e+04 -8.92180e+04 1.24839e+06 2.95082e+02 -2.46002e+02 Constr. rmsd 2.97258e-06 DD step 35170999 vol min/aver 0.336 load imb.: force 11.7% pme mesh/force 1.097 Step Time 35171000 70342.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55984e+03 2.45290e+04 1.78768e+04 1.88495e+02 3.39578e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59142e+04 -2.33074e+03 -2.58541e+05 6.30556e+02 -1.43777e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48951e+04 -8.88817e+04 1.24846e+06 2.93830e+02 4.75298e+02 Constr. rmsd 3.03317e-06 DD step 35171999 vol min/aver 0.328 load imb.: force 9.1% pme mesh/force 1.120 Step Time 35172000 70344.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54711e+03 2.43127e+04 1.78653e+04 2.00605e+02 3.44577e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58856e+04 -2.27416e+03 -2.58965e+05 5.94513e+02 -1.44387e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53011e+04 -8.90863e+04 1.24839e+06 2.96003e+02 1.59001e+02 Constr. rmsd 3.13161e-06 DD step 35172999 vol min/aver 0.326 load imb.: force 10.9% pme mesh/force 1.069 Step Time 35173000 70346.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58620e+03 2.45999e+04 1.77842e+04 1.90205e+02 3.54436e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58483e+04 -2.56676e+03 -2.58664e+05 6.14771e+02 -1.44063e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52045e+04 -8.88582e+04 1.24870e+06 2.95486e+02 -3.44824e+02 Constr. rmsd 2.97129e-06 DD step 35173999 vol min/aver 0.338 load imb.: force 10.3% pme mesh/force 1.070 Step Time 35174000 70348.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37790e+03 2.45807e+04 1.78362e+04 1.90091e+02 3.41898e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59744e+04 -2.63597e+03 -2.59023e+05 5.82561e+02 -1.44698e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55475e+04 -8.91508e+04 1.24872e+06 2.97322e+02 -2.63390e+01 Constr. rmsd 3.00439e-06 DD step 35174999 vol min/aver 0.321 load imb.: force 10.0% pme mesh/force 1.096 Step Time 35175000 70350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53650e+03 2.44188e+04 1.77476e+04 1.92499e+02 3.46049e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59105e+04 -2.58259e+03 -2.58798e+05 6.03824e+02 -1.44511e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46211e+04 -8.98897e+04 1.24882e+06 2.92363e+02 -7.19973e+01 Constr. rmsd 2.99741e-06 DD step 35175999 vol min/aver 0.333 load imb.: force 9.6% pme mesh/force 1.084 Step Time 35176000 70352.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52683e+03 2.41619e+04 1.79338e+04 1.94522e+02 3.45566e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57437e+04 -2.80840e+03 -2.58681e+05 6.04973e+02 -1.44868e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43066e+04 -9.05611e+04 1.24888e+06 2.90680e+02 -3.52949e+02 Constr. rmsd 2.95835e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35176999 vol min/aver 0.333! load imb.: force 11.7% pme mesh/force 1.101 Step Time 35177000 70354.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45860e+03 2.45921e+04 1.80865e+04 2.14502e+02 3.29471e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56400e+04 -2.27756e+03 -2.59013e+05 6.49108e+02 -1.44355e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52789e+04 -8.90762e+04 1.24897e+06 2.95885e+02 -1.95559e+02 Constr. rmsd 3.03334e-06 DD step 35177999 vol min/aver 0.346 load imb.: force 9.0% pme mesh/force 1.099 Step Time 35178000 70356.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56085e+03 2.41291e+04 1.79184e+04 1.77433e+02 3.49364e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58103e+04 -2.52131e+03 -2.59316e+05 6.42160e+02 -1.45105e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54670e+04 -8.96381e+04 1.24892e+06 2.96891e+02 5.77802e+02 Constr. rmsd 2.99821e-06 DD step 35178999 vol min/aver 0.336 load imb.: force 10.4% pme mesh/force 1.107 Step Time 35179000 70358.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41980e+03 2.41663e+04 1.79745e+04 2.21979e+02 3.56730e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60259e+04 -2.88564e+03 -2.57960e+05 6.23410e+02 -1.43847e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54378e+04 -8.84088e+04 1.24893e+06 2.96735e+02 5.42505e+02 Constr. rmsd 3.02153e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35179999 vol min/aver 0.346! load imb.: force 9.4% pme mesh/force 1.088 Step Time 35180000 70360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44054e+03 2.41464e+04 1.79668e+04 2.03598e+02 3.44300e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59126e+04 -2.51588e+03 -2.58525e+05 5.99667e+02 -1.44329e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59080e+04 -8.84207e+04 1.24900e+06 2.99252e+02 2.21625e+02 Constr. rmsd 3.04361e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35180999 vol min/aver 0.327! load imb.: force 11.9% pme mesh/force 1.100 Step Time 35181000 70362.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60520e+03 2.44686e+04 1.81965e+04 1.68544e+02 3.40227e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55765e+04 -2.25372e+03 -2.58620e+05 6.70744e+02 -1.43786e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55632e+04 -8.82224e+04 1.24891e+06 2.97406e+02 -2.32852e+02 Constr. rmsd 3.00825e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35181999 vol min/aver 0.317! load imb.: force 10.9% pme mesh/force 1.087 Step Time 35182000 70364.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55569e+03 2.43750e+04 1.81062e+04 2.04316e+02 3.49796e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57030e+04 -2.01890e+03 -2.58529e+05 6.08617e+02 -1.43497e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54361e+04 -8.80607e+04 1.24899e+06 2.96726e+02 2.51478e+01 Constr. rmsd 3.07282e-06 DD step 35182999 vol min/aver 0.317 load imb.: force 10.9% pme mesh/force 1.063 Step Time 35183000 70366.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53168e+03 2.41788e+04 1.79736e+04 2.58669e+02 3.45908e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56391e+04 -2.39217e+03 -2.58361e+05 6.33159e+02 -1.44079e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58312e+04 -8.82479e+04 1.24888e+06 2.98841e+02 2.84460e+02 Constr. rmsd 3.08879e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35183999 vol min/aver 0.353! load imb.: force 11.8% pme mesh/force 1.097 Step Time 35184000 70368.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59637e+03 2.45565e+04 1.80209e+04 1.86125e+02 3.36539e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57593e+04 -2.49718e+03 -2.58129e+05 6.05815e+02 -1.43535e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52166e+04 -8.83188e+04 1.24908e+06 2.95551e+02 -1.86401e+02 Constr. rmsd 2.95751e-06 DD step 35184999 vol min/aver 0.331 load imb.: force 9.8% pme mesh/force 1.107 Step Time 35185000 70370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37889e+03 2.43047e+04 1.79849e+04 1.86833e+02 3.43728e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58710e+04 -3.00145e+03 -2.58550e+05 6.36647e+02 -1.44752e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58919e+04 -8.88598e+04 1.24913e+06 2.99166e+02 9.12043e+01 Constr. rmsd 2.98385e-06 DD step 35185999 vol min/aver 0.320 load imb.: force 9.1% pme mesh/force 1.087 Step Time 35186000 70372.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37267e+03 2.47942e+04 1.81027e+04 1.65530e+02 3.42229e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57185e+04 -2.89108e+03 -2.58662e+05 6.56340e+02 -1.44320e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59603e+04 -8.83602e+04 1.24923e+06 2.99532e+02 -1.00653e+02 Constr. rmsd 3.21140e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35186999 vol min/aver 0.328! load imb.: force 12.9% pme mesh/force 1.098 Step Time 35187000 70374.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64877e+03 2.44844e+04 1.80229e+04 1.53887e+02 3.43167e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56790e+04 -2.68124e+03 -2.58335e+05 5.83076e+02 -1.44013e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53561e+04 -8.86564e+04 1.24922e+06 2.96298e+02 -2.06926e+02 Constr. rmsd 3.15085e-06 DD step 35187999 vol min/aver 0.332 load imb.: force 10.6% pme mesh/force 1.077 Step Time 35188000 70376.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51049e+03 2.43413e+04 1.79876e+04 1.81707e+02 3.48350e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59822e+04 -2.35705e+03 -2.59221e+05 6.37754e+02 -1.44453e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58707e+04 -8.85823e+04 1.24928e+06 2.99052e+02 -1.36250e+01 Constr. rmsd 3.14193e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35188999 vol min/aver 0.342! load imb.: force 10.7% pme mesh/force 1.119 Step Time 35189000 70378.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45286e+03 2.42092e+04 1.80220e+04 1.65650e+02 3.52454e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56231e+04 -2.33086e+03 -2.58201e+05 6.29731e+02 -1.43905e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58867e+04 -8.80181e+04 1.24919e+06 2.99138e+02 4.06753e+02 Constr. rmsd 3.02179e-06 DD step 35189999 vol min/aver 0.332 load imb.: force 9.2% pme mesh/force 1.076 Step Time 35190000 70380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52581e+03 2.42094e+04 1.81425e+04 1.74367e+02 3.41207e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56110e+04 -1.95859e+03 -2.59253e+05 6.04346e+02 -1.44532e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55752e+04 -8.89565e+04 1.24933e+06 2.97470e+02 3.47116e+01 Constr. rmsd 3.19437e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35190999 vol min/aver 0.333! load imb.: force 9.6% pme mesh/force 1.101 Step Time 35191000 70382.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55491e+03 2.47403e+04 1.81312e+04 1.58610e+02 3.46286e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56740e+04 -2.09069e+03 -2.58526e+05 6.03981e+02 -1.43291e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54386e+04 -8.78523e+04 1.24940e+06 2.96739e+02 4.91782e+02 Constr. rmsd 2.99813e-06 DD step 35191999 vol min/aver 0.322 load imb.: force 9.3% pme mesh/force 1.093 Step Time 35192000 70384.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42325e+03 2.44130e+04 1.80222e+04 2.13839e+02 3.40341e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58118e+04 -2.88289e+03 -2.58577e+05 6.49354e+02 -1.44523e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55544e+04 -8.89686e+04 1.24956e+06 2.97359e+02 -1.53601e+02 Constr. rmsd 2.93977e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35192999 vol min/aver 0.326! load imb.: force 10.2% pme mesh/force 1.070 Step Time 35193000 70386.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48777e+03 2.48713e+04 1.82957e+04 1.75846e+02 3.41955e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54135e+04 -2.25724e+03 -2.58457e+05 6.44391e+02 -1.43406e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56678e+04 -8.77380e+04 1.24947e+06 2.97966e+02 -3.60488e+02 Constr. rmsd 3.01483e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35193999 vol min/aver 0.332! load imb.: force 11.9% pme mesh/force 1.085 Step Time 35194000 70388.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48006e+03 2.44386e+04 1.80779e+04 1.92805e+02 3.47847e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58428e+04 -2.48742e+03 -2.58906e+05 5.82505e+02 -1.44300e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60256e+04 -8.82743e+04 1.24939e+06 2.99881e+02 5.00706e+01 Constr. rmsd 3.00750e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35194999 vol min/aver 0.338! load imb.: force 11.4% pme mesh/force 1.074 Step Time 35195000 70390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55195e+03 2.47500e+04 1.81476e+04 2.10045e+02 3.41188e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56823e+04 -2.08877e+03 -2.58519e+05 6.72276e+02 -1.43182e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64366e+04 -8.67452e+04 1.24945e+06 3.02081e+02 5.25246e+02 Constr. rmsd 3.04398e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35195999 vol min/aver 0.335! load imb.: force 12.2% pme mesh/force 1.072 Step Time 35196000 70392.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43908e+03 2.50370e+04 1.81387e+04 1.85007e+02 3.45807e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55918e+04 -2.84721e+03 -2.57549e+05 6.25651e+02 -1.42921e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57374e+04 -8.71833e+04 1.24957e+06 2.98339e+02 6.07923e+02 Constr. rmsd 3.15639e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35196999 vol min/aver 0.347! load imb.: force 12.6% pme mesh/force 1.098 Step Time 35197000 70394.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46596e+03 2.45550e+04 1.79209e+04 1.82430e+02 3.46333e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57088e+04 -3.07103e+03 -2.57306e+05 6.08640e+02 -1.43472e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53392e+04 -8.81327e+04 1.24955e+06 2.96207e+02 2.83370e+02 Constr. rmsd 3.04084e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35197999 vol min/aver 0.344! load imb.: force 11.2% pme mesh/force 1.117 Step Time 35198000 70396.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60137e+03 2.43622e+04 1.81267e+04 2.02100e+02 3.42691e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60229e+04 -2.48777e+03 -2.57770e+05 5.72492e+02 -1.42943e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58653e+04 -8.70780e+04 1.24957e+06 2.99023e+02 -3.20799e+01 Constr. rmsd 3.16588e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35198999 vol min/aver 0.347! load imb.: force 8.8% pme mesh/force 1.121 Step Time 35199000 70398.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51630e+03 2.49306e+04 1.80593e+04 2.05246e+02 3.31675e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56191e+04 -1.98097e+03 -2.58503e+05 6.09523e+02 -1.43227e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62057e+04 -8.70216e+04 1.24973e+06 3.00845e+02 -4.09109e+01 Constr. rmsd 2.96511e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35199999 vol min/aver 0.341! load imb.: force 9.5% pme mesh/force 1.062 Step Time 35200000 70400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60788e+03 2.41544e+04 1.80490e+04 2.01057e+02 3.33309e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58907e+04 -2.14878e+03 -2.59200e+05 6.13849e+02 -1.44499e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59500e+04 -8.85485e+04 1.24980e+06 2.99477e+02 2.56646e+02 Constr. rmsd 3.01990e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35200999 vol min/aver 0.332! load imb.: force 9.6% pme mesh/force 1.095 Step Time 35201000 70402.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65493e+03 2.45099e+04 1.81450e+04 1.92620e+02 3.50014e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60552e+04 -2.70650e+03 -2.59009e+05 6.18239e+02 -1.44040e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52608e+04 -8.87790e+04 1.24999e+06 2.95788e+02 2.58463e+02 Constr. rmsd 2.97055e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35201999 vol min/aver 0.340! load imb.: force 10.0% pme mesh/force 1.080 Step Time 35202000 70404.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49581e+03 2.45607e+04 1.82445e+04 2.20361e+02 3.47534e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58038e+04 -2.85259e+03 -2.58436e+05 6.16358e+02 -1.43872e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55293e+04 -8.83429e+04 1.24986e+06 2.97225e+02 4.72814e+02 Constr. rmsd 3.15297e-06 DD step 35202999 vol min/aver 0.330 load imb.: force 11.9% pme mesh/force 1.035 Step Time 35203000 70406.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49451e+03 2.46075e+04 1.79925e+04 1.72215e+02 3.47519e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58516e+04 -2.17534e+03 -2.59516e+05 6.43381e+02 -1.44455e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47673e+04 -8.96875e+04 1.24978e+06 2.93146e+02 -1.55709e+02 Constr. rmsd 2.87095e-06 DD step 35203999 vol min/aver 0.338 load imb.: force 12.5% pme mesh/force 1.074 Step Time 35204000 70408.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54976e+03 2.44158e+04 1.81466e+04 1.97695e+02 3.36890e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56565e+04 -2.44768e+03 -2.58923e+05 5.87514e+02 -1.44448e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53727e+04 -8.90751e+04 1.24988e+06 2.96386e+02 -4.15594e+02 Constr. rmsd 2.96517e-06 DD step 35204999 vol min/aver 0.342 load imb.: force 10.1% pme mesh/force 1.078 Step Time 35205000 70410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46977e+03 2.41334e+04 1.81455e+04 2.16913e+02 3.45116e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58683e+04 -2.00669e+03 -2.59966e+05 6.22160e+02 -1.45065e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49804e+04 -9.00848e+04 1.25001e+06 2.94287e+02 -1.63786e+02 Constr. rmsd 2.99124e-06 DD step 35205999 vol min/aver 0.329 load imb.: force 10.7% pme mesh/force 1.114 Step Time 35206000 70412.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31695e+03 2.41304e+04 1.78901e+04 1.78684e+02 3.34686e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59402e+04 -2.53319e+03 -2.59543e+05 6.71414e+02 -1.45602e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49262e+04 -9.06754e+04 1.25000e+06 2.93997e+02 -8.77458e+00 Constr. rmsd 3.08060e-06 DD step 35206999 vol min/aver 0.328 load imb.: force 15.0% pme mesh/force 1.070 Step Time 35207000 70414.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58437e+03 2.45002e+04 1.80517e+04 1.93202e+02 3.31135e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56335e+04 -2.37036e+03 -2.58972e+05 5.96961e+02 -1.44471e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55429e+04 -8.89283e+04 1.25018e+06 2.97297e+02 1.08495e+02 Constr. rmsd 2.99345e-06 DD step 35207999 vol min/aver 0.348 load imb.: force 10.4% pme mesh/force 1.107 Step Time 35208000 70416.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40360e+03 2.41137e+04 1.82848e+04 1.76643e+02 3.38538e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55115e+04 -2.39736e+03 -2.58626e+05 6.08475e+02 -1.44539e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57475e+04 -8.87920e+04 1.24998e+06 2.98393e+02 -4.34523e+02 Constr. rmsd 3.01086e-06 DD step 35208999 vol min/aver 0.342 load imb.: force 13.0% pme mesh/force 1.092 Step Time 35209000 70418.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43876e+03 2.40953e+04 1.82526e+04 1.86289e+02 3.46291e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58340e+04 -2.48405e+03 -2.58434e+05 6.08577e+02 -1.44039e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60722e+04 -8.79672e+04 1.25000e+06 3.00131e+02 2.43379e+02 Constr. rmsd 3.01491e-06 DD step 35209999 vol min/aver 0.343 load imb.: force 9.3% pme mesh/force 1.079 Step Time 35210000 70420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49219e+03 2.41624e+04 1.81729e+04 1.79605e+02 3.49881e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56507e+04 -2.79097e+03 -2.57975e+05 6.60765e+02 -1.43949e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55489e+04 -8.83998e+04 1.25011e+06 2.97330e+02 1.72431e+02 Constr. rmsd 3.04757e-06 DD step 35210999 vol min/aver 0.345 load imb.: force 10.0% pme mesh/force 1.145 Step Time 35211000 70422.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57241e+03 2.41318e+04 1.80549e+04 1.98127e+02 3.34587e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56716e+04 -2.56130e+03 -2.58847e+05 6.15633e+02 -1.44818e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58318e+04 -8.89858e+04 1.25028e+06 2.98844e+02 -1.54510e+01 Constr. rmsd 2.94165e-06 DD step 35211999 vol min/aver 0.324 load imb.: force 14.3% pme mesh/force 1.052 Step Time 35212000 70424.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54908e+03 2.40269e+04 1.80128e+04 1.49720e+02 3.44863e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55928e+04 -2.60595e+03 -2.58642e+05 6.04380e+02 -1.44863e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51578e+04 -8.97056e+04 1.25026e+06 2.95236e+02 -1.84972e+02 Constr. rmsd 2.98217e-06 DD step 35212999 vol min/aver 0.325 load imb.: force 9.4% pme mesh/force 1.112 Step Time 35213000 70426.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30925e+03 2.45924e+04 1.80959e+04 1.99969e+02 3.44173e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55633e+04 -2.15821e+03 -2.59349e+05 5.98152e+02 -1.44707e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53785e+04 -8.93280e+04 1.25047e+06 2.96418e+02 3.48538e+02 Constr. rmsd 3.03291e-06 DD step 35213999 vol min/aver 0.319 load imb.: force 11.2% pme mesh/force 1.071 Step Time 35214000 70428.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61450e+03 2.42761e+04 1.81407e+04 1.89681e+02 3.36562e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56516e+04 -2.84887e+03 -2.58630e+05 6.33845e+02 -1.44607e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50708e+04 -8.95359e+04 1.25042e+06 2.94770e+02 -7.52897e+01 Constr. rmsd 2.98464e-06 DD step 35214999 vol min/aver 0.329 load imb.: force 11.0% pme mesh/force 1.068 Step Time 35215000 70430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40711e+03 2.44392e+04 1.78999e+04 1.89658e+02 3.47033e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58544e+04 -3.12408e+03 -2.58107e+05 5.84468e+02 -1.44386e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53812e+04 -8.90048e+04 1.25043e+06 2.96432e+02 1.87702e+02 Constr. rmsd 3.03751e-06 DD step 35215999 vol min/aver 0.323 load imb.: force 8.9% pme mesh/force 1.092 Step Time 35216000 70432.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48303e+03 2.44778e+04 1.80680e+04 1.93326e+02 3.33160e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56607e+04 -2.46930e+03 -2.58001e+05 5.88699e+02 -1.43667e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49844e+04 -8.86826e+04 1.25040e+06 2.94308e+02 -4.18251e+02 Constr. rmsd 2.99435e-06 DD step 35216999 vol min/aver 0.336 load imb.: force 10.9% pme mesh/force 1.095 Step Time 35217000 70434.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52315e+03 2.39304e+04 1.81727e+04 2.05912e+02 3.47181e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56516e+04 -2.55682e+03 -2.59309e+05 6.23476e+02 -1.45287e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51896e+04 -9.00969e+04 1.25051e+06 2.95406e+02 -5.18072e+02 Constr. rmsd 3.13661e-06 DD step 35217999 vol min/aver 0.339 load imb.: force 11.2% pme mesh/force 1.119 Step Time 35218000 70436.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38775e+03 2.42629e+04 1.80964e+04 1.65713e+02 3.31797e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56036e+04 -2.28774e+03 -2.59561e+05 6.48284e+02 -1.45366e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50755e+04 -9.02908e+04 1.25068e+06 2.94796e+02 1.79855e+02 Constr. rmsd 3.03034e-06 DD step 35218999 vol min/aver 0.339 load imb.: force 11.0% pme mesh/force 1.100 Step Time 35219000 70438.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59815e+03 2.41295e+04 1.80763e+04 1.88353e+02 3.33112e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55173e+04 -2.52361e+03 -2.59370e+05 6.20860e+02 -1.45432e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50823e+04 -9.03498e+04 1.25060e+06 2.94832e+02 -6.04713e+02 Constr. rmsd 2.99339e-06 DD step 35219999 vol min/aver 0.340 load imb.: force 11.2% pme mesh/force 1.104 Step Time 35220000 70440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34950e+03 2.42899e+04 1.82831e+04 1.58256e+02 3.46615e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56816e+04 -2.25860e+03 -2.59528e+05 6.11307e+02 -1.44947e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47975e+04 -9.01495e+04 1.25060e+06 2.93308e+02 1.37230e+02 Constr. rmsd 2.86514e-06 DD step 35220999 vol min/aver 0.321 load imb.: force 9.5% pme mesh/force 1.138 Step Time 35221000 70442.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35541e+03 2.46732e+04 1.83299e+04 1.99936e+02 3.38001e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56471e+04 -2.35907e+03 -2.58576e+05 6.41651e+02 -1.43708e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50627e+04 -8.86449e+04 1.25048e+06 2.94727e+02 2.64893e+02 Constr. rmsd 3.01539e-06 DD step 35221999 vol min/aver 0.311 load imb.: force 11.2% pme mesh/force 1.103 Step Time 35222000 70444.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49762e+03 2.43938e+04 1.83455e+04 2.07518e+02 3.36158e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56381e+04 -2.84820e+03 -2.58449e+05 6.48668e+02 -1.44204e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48662e+04 -8.93378e+04 1.25051e+06 2.93676e+02 -1.23374e+02 Constr. rmsd 2.89447e-06 DD step 35222999 vol min/aver 0.334 load imb.: force 10.4% pme mesh/force 1.112 Step Time 35223000 70446.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46924e+03 2.46187e+04 1.81819e+04 2.04837e+02 3.35182e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53733e+04 -1.73916e+03 -2.59120e+05 6.17514e+02 -1.44042e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52649e+04 -8.87771e+04 1.25058e+06 2.95809e+02 -9.43171e+01 Constr. rmsd 2.97210e-06 DD step 35223999 vol min/aver 0.327 load imb.: force 7.4% pme mesh/force 1.132 Step Time 35224000 70448.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43358e+03 2.43063e+04 1.82086e+04 2.21807e+02 3.35554e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55489e+04 -2.86556e+03 -2.57878e+05 6.36618e+02 -1.44033e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50883e+04 -8.89443e+04 1.25067e+06 2.94864e+02 8.66695e+01 Constr. rmsd 3.00552e-06 DD step 35224999 vol min/aver 0.321 load imb.: force 14.6% pme mesh/force 1.097 Step Time 35225000 70450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57939e+03 2.46140e+04 1.79728e+04 1.73710e+02 3.43538e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54902e+04 -2.09013e+03 -2.59714e+05 6.20211e+02 -1.44919e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49722e+04 -8.99465e+04 1.25083e+06 2.94243e+02 -5.72800e+01 Constr. rmsd 2.83876e-06 DD step 35225999 vol min/aver 0.332 load imb.: force 9.6% pme mesh/force 1.110 Step Time 35226000 70452.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64357e+03 2.43204e+04 1.81140e+04 1.82885e+02 3.61808e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57001e+04 -2.58215e+03 -2.58610e+05 6.54957e+02 -1.43959e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58484e+04 -8.81101e+04 1.25088e+06 2.98933e+02 2.04656e+00 Constr. rmsd 3.05718e-06 DD step 35226999 vol min/aver 0.303 load imb.: force 9.0% pme mesh/force 1.092 Step Time 35227000 70454.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61233e+03 2.41886e+04 1.83243e+04 1.83035e+02 3.57336e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58086e+04 -2.33394e+03 -2.59097e+05 6.20746e+02 -1.44120e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53350e+04 -8.87851e+04 1.25094e+06 2.96185e+02 -2.32813e+02 Constr. rmsd 2.96076e-06 DD step 35227999 vol min/aver 0.316 load imb.: force 9.3% pme mesh/force 1.099 Step Time 35228000 70456.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41806e+03 2.46240e+04 1.82643e+04 2.02085e+02 3.52830e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55568e+04 -2.79414e+03 -2.58343e+05 6.30245e+02 -1.43913e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53114e+04 -8.86019e+04 1.25093e+06 2.96058e+02 3.55082e+02 Constr. rmsd 3.12571e-06 DD step 35228999 vol min/aver 0.333 load imb.: force 10.4% pme mesh/force 1.120 Step Time 35229000 70458.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56405e+03 2.43113e+04 1.80621e+04 1.83506e+02 3.52684e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59095e+04 -1.91885e+03 -2.59239e+05 6.26526e+02 -1.43974e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50688e+04 -8.89050e+04 1.25083e+06 2.94760e+02 6.30352e+02 Constr. rmsd 3.00239e-06 DD step 35229999 vol min/aver 0.335 load imb.: force 10.8% pme mesh/force 1.099 Step Time 35230000 70460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42809e+03 2.45889e+04 1.81035e+04 1.96603e+02 3.41232e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57754e+04 -1.97585e+03 -2.59490e+05 6.67856e+02 -1.44293e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51663e+04 -8.91265e+04 1.25069e+06 2.95282e+02 2.60440e+01 Constr. rmsd 3.19858e-06 DD step 35230999 vol min/aver 0.325 load imb.: force 8.0% pme mesh/force 1.116 Step Time 35231000 70462.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57273e+03 2.40812e+04 1.80342e+04 1.93425e+02 3.35171e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56812e+04 -2.29435e+03 -2.58597e+05 6.27500e+02 -1.44349e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56141e+04 -8.87349e+04 1.25081e+06 2.97679e+02 -2.13652e+02 Constr. rmsd 3.11133e-06 DD step 35231999 vol min/aver 0.332 load imb.: force 12.3% pme mesh/force 1.104 Step Time 35232000 70464.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45902e+03 2.42945e+04 1.80912e+04 2.01038e+02 3.37102e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58260e+04 -3.03335e+03 -2.58476e+05 6.49428e+02 -1.44617e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50519e+04 -8.95648e+04 1.25085e+06 2.94669e+02 -4.21501e+02 Constr. rmsd 3.05952e-06 DD step 35232999 vol min/aver 0.334 load imb.: force 10.7% pme mesh/force 1.134 Step Time 35233000 70466.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50027e+03 2.42778e+04 1.79613e+04 2.08456e+02 3.40769e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61639e+04 -2.39309e+03 -2.58868e+05 5.95794e+02 -1.44146e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55599e+04 -8.85858e+04 1.25099e+06 2.97389e+02 1.95036e+02 Constr. rmsd 3.00979e-06 DD step 35233999 vol min/aver 0.335 load imb.: force 10.8% pme mesh/force 1.108 Step Time 35234000 70468.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39367e+03 2.42728e+04 1.80004e+04 1.74089e+02 3.48553e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59376e+04 -2.24671e+03 -2.59192e+05 6.61930e+02 -1.44513e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49243e+04 -8.95888e+04 1.25104e+06 2.93986e+02 -1.07974e+02 Constr. rmsd 2.98687e-06 DD step 35234999 vol min/aver 0.343 load imb.: force 13.3% pme mesh/force 1.125 Step Time 35235000 70470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50326e+03 2.48167e+04 1.79383e+04 1.84618e+02 3.53185e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60708e+04 -1.96900e+03 -2.59334e+05 6.25688e+02 -1.43632e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51734e+04 -8.84586e+04 1.25106e+06 2.95320e+02 1.78426e+02 Constr. rmsd 2.93247e-06 DD step 35235999 vol min/aver 0.330 load imb.: force 12.0% pme mesh/force 1.112 Step Time 35236000 70472.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47469e+03 2.44634e+04 1.80363e+04 1.82829e+02 3.33227e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58753e+04 -2.39080e+03 -2.59033e+05 6.68628e+02 -1.44390e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50830e+04 -8.93071e+04 1.25103e+06 2.94836e+02 -5.79232e+02 Constr. rmsd 2.93512e-06 DD step 35236999 vol min/aver 0.333 load imb.: force 8.4% pme mesh/force 1.142 Step Time 35237000 70474.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63784e+03 2.45401e+04 1.80613e+04 2.01422e+02 3.39882e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58535e+04 -2.10418e+03 -2.59521e+05 6.30092e+02 -1.44302e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56472e+04 -8.86552e+04 1.25110e+06 2.97856e+02 -8.68383e+01 Constr. rmsd 3.00537e-06 DD step 35237999 vol min/aver 0.321 load imb.: force 11.0% pme mesh/force 1.129 Step Time 35238000 70476.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61097e+03 2.45306e+04 1.80117e+04 1.88589e+02 3.40813e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60046e+04 -2.27345e+03 -2.58482e+05 6.35437e+02 -1.43366e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55376e+04 -8.78280e+04 1.25117e+06 2.97269e+02 2.38333e+02 Constr. rmsd 2.93742e-06 DD step 35238999 vol min/aver 0.331 load imb.: force 9.9% pme mesh/force 1.132 Step Time 35239000 70478.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43969e+03 2.41863e+04 1.81220e+04 2.25334e+02 3.58034e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59637e+04 -2.55364e+03 -2.58587e+05 6.23907e+02 -1.43999e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50387e+04 -8.89605e+04 1.25131e+06 2.94599e+02 5.21899e+02 Constr. rmsd 2.85091e-06 DD step 35239999 vol min/aver 0.323 load imb.: force 9.7% pme mesh/force 1.108 Step Time 35240000 70480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54708e+03 2.47092e+04 1.80607e+04 1.79389e+02 3.39259e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56018e+04 -2.75990e+03 -2.58186e+05 5.86427e+02 -1.43869e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55729e+04 -8.82961e+04 1.25128e+06 2.97458e+02 -2.24606e+02 Constr. rmsd 3.11725e-06 DD step 35240999 vol min/aver 0.309 load imb.: force 10.2% pme mesh/force 1.062 Step Time 35241000 70482.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37431e+03 2.48244e+04 1.80808e+04 1.65853e+02 3.34180e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55861e+04 -2.58062e+03 -2.58180e+05 6.31844e+02 -1.43755e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52674e+04 -8.84880e+04 1.25123e+06 2.95823e+02 -3.57252e+01 Constr. rmsd 3.00518e-06 DD step 35241999 vol min/aver 0.320 load imb.: force 10.3% pme mesh/force 1.113 Step Time 35242000 70484.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43353e+03 2.44994e+04 1.81324e+04 1.75141e+02 3.48714e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57055e+04 -2.23106e+03 -2.58856e+05 6.37135e+02 -1.44017e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51384e+04 -8.88782e+04 1.25130e+06 2.95132e+02 1.99578e+02 Constr. rmsd 2.90884e-06 DD step 35242999 vol min/aver 0.305 load imb.: force 10.3% pme mesh/force 1.102 Step Time 35243000 70486.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53396e+03 2.42766e+04 1.80565e+04 1.83257e+02 3.50581e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58825e+04 -2.98740e+03 -2.58521e+05 6.24510e+02 -1.44445e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53726e+04 -8.90722e+04 1.25124e+06 2.96386e+02 -2.99289e+02 Constr. rmsd 2.99216e-06 DD step 35243999 vol min/aver 0.323 load imb.: force 9.6% pme mesh/force 1.104 Step Time 35244000 70488.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56847e+03 2.42867e+04 1.79898e+04 1.79905e+02 3.34263e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58582e+04 -2.50281e+03 -2.58313e+05 6.31327e+02 -1.43958e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49682e+04 -8.89902e+04 1.25134e+06 2.94221e+02 -3.78579e+02 Constr. rmsd 2.98895e-06 DD step 35244999 vol min/aver 0.324 load imb.: force 9.7% pme mesh/force 1.094 Step Time 35245000 70490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47006e+03 2.45360e+04 1.80358e+04 1.79288e+02 3.38518e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57459e+04 -2.14774e+03 -2.59400e+05 5.94281e+02 -1.44601e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48179e+04 -8.97835e+04 1.25151e+06 2.93417e+02 -1.75114e+02 Constr. rmsd 2.89250e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35245999 vol min/aver 0.330! load imb.: force 9.3% pme mesh/force 1.135 Step Time 35246000 70492.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.84561e+03 2.42137e+04 1.79130e+04 1.73760e+02 3.34958e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58517e+04 -1.95800e+03 -2.59831e+05 6.03545e+02 -1.44838e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42158e+04 -9.06220e+04 1.25160e+06 2.90194e+02 -1.38383e+02 Constr. rmsd 2.83048e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35246999 vol min/aver 0.335! load imb.: force 9.5% pme mesh/force 1.144 Step Time 35247000 70494.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60549e+03 2.43200e+04 1.80913e+04 1.96644e+02 3.36633e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55404e+04 -3.27345e+03 -2.58100e+05 6.17383e+02 -1.44636e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51500e+04 -8.94861e+04 1.25158e+06 2.95195e+02 -4.65897e+02 Constr. rmsd 2.87702e-06 DD step 35247999 vol min/aver 0.329 load imb.: force 10.1% pme mesh/force 1.134 Step Time 35248000 70496.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48306e+03 2.39745e+04 1.80283e+04 2.09164e+02 3.40617e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57140e+04 -1.94345e+03 -2.59550e+05 6.36706e+02 -1.45041e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44375e+04 -9.06037e+04 1.25153e+06 2.91381e+02 -2.08990e+02 Constr. rmsd 3.00452e-06 DD step 35248999 vol min/aver 0.318 load imb.: force 10.2% pme mesh/force 1.079 Step Time 35249000 70498.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53365e+03 2.45637e+04 1.78594e+04 1.47299e+02 3.40731e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57657e+04 -2.32049e+03 -2.58955e+05 6.26152e+02 -1.44372e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47034e+04 -8.96685e+04 1.25154e+06 2.92804e+02 -1.78985e+02 Constr. rmsd 3.00554e-06 DD step 35249999 vol min/aver 0.319 load imb.: force 13.5% pme mesh/force 1.114 Step Time 35250000 70500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47225e+03 2.42602e+04 1.78273e+04 2.11675e+02 3.35599e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55481e+04 -2.33767e+03 -2.58994e+05 6.54192e+02 -1.45002e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51577e+04 -8.98438e+04 1.25166e+06 2.95236e+02 3.41480e+02 Constr. rmsd 2.96940e-06 DD step 35250999 vol min/aver 0.327 load imb.: force 8.5% pme mesh/force 1.122 Step Time 35251000 70502.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39823e+03 2.45305e+04 1.78880e+04 1.98263e+02 3.47418e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57038e+04 -2.75567e+03 -2.58630e+05 6.45122e+02 -1.44547e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47135e+04 -8.98336e+04 1.25167e+06 2.92858e+02 -1.81203e+02 Constr. rmsd 3.08242e-06 DD step 35251999 vol min/aver 0.312 load imb.: force 11.1% pme mesh/force 1.111 Step Time 35252000 70504.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36928e+03 2.48207e+04 1.77925e+04 1.35890e+02 3.29968e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57830e+04 -2.41934e+03 -2.58507e+05 6.21165e+02 -1.44105e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57501e+04 -8.83545e+04 1.25173e+06 2.98407e+02 -8.46198e+01 Constr. rmsd 2.86491e-06 DD step 35252999 vol min/aver 0.315 load imb.: force 10.9% pme mesh/force 1.116 Step Time 35253000 70506.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51922e+03 2.45915e+04 1.79812e+04 2.32034e+02 3.36462e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56013e+04 -2.84976e+03 -2.58252e+05 6.27808e+02 -1.44184e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52868e+04 -8.88968e+04 1.25172e+06 2.95927e+02 -3.85702e+02 Constr. rmsd 2.93278e-06 DD step 35253999 vol min/aver 0.329 load imb.: force 10.7% pme mesh/force 1.100 Step Time 35254000 70508.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53008e+03 2.46888e+04 1.79707e+04 1.67577e+02 3.38181e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54423e+04 -1.95365e+03 -2.58732e+05 5.99217e+02 -1.43905e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49269e+04 -8.89781e+04 1.25184e+06 2.94001e+02 3.54637e+02 Constr. rmsd 2.88408e-06 DD step 35254999 vol min/aver 0.339 load imb.: force 8.2% pme mesh/force 1.161 Step Time 35255000 70510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51636e+03 2.43587e+04 1.79191e+04 1.97149e+02 3.31502e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54078e+04 -2.06387e+03 -2.58534e+05 6.26635e+02 -1.44257e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49942e+04 -8.92626e+04 1.25175e+06 2.94361e+02 -2.21577e+02 Constr. rmsd 3.02036e-06 DD step 35255999 vol min/aver 0.323 load imb.: force 12.1% pme mesh/force 1.156 Step Time 35256000 70512.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.77352e+03 2.45034e+04 1.81284e+04 1.96748e+02 3.42150e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56122e+04 -2.26204e+03 -2.58334e+05 6.42467e+02 -1.43318e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47125e+04 -8.86058e+04 1.25178e+06 2.92853e+02 -7.58012e+02 Constr. rmsd 2.99581e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 35256999 vol min/aver 0.307! load imb.: force 23.0% pme mesh/force 0.996 Step Time 35257000 70514.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56906e+03 2.45753e+04 1.78662e+04 1.45818e+02 3.38501e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53611e+04 -1.76854e+03 -2.58924e+05 7.04248e+02 -1.44086e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57072e+04 -8.83789e+04 1.25184e+06 2.98177e+02 -2.35717e+02 Constr. rmsd 3.00336e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35257999 vol min/aver 0.332! load imb.: force 9.4% pme mesh/force 1.101 Step Time 35258000 70516.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50589e+03 2.43383e+04 1.79389e+04 1.94142e+02 3.45704e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57769e+04 -3.17000e+03 -2.58198e+05 6.07365e+02 -1.44550e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49196e+04 -8.96300e+04 1.25187e+06 2.93961e+02 1.34074e+01 Constr. rmsd 3.09925e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35258999 vol min/aver 0.335! load imb.: force 11.2% pme mesh/force 1.072 Step Time 35259000 70518.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42546e+03 2.40023e+04 1.80089e+04 1.87179e+02 3.53320e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56542e+04 -1.92686e+03 -2.58674e+05 6.23547e+02 -1.44166e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57430e+04 -8.84232e+04 1.25193e+06 2.98368e+02 5.79532e+01 Constr. rmsd 2.97640e-06 DD step 35259999 vol min/aver 0.331 load imb.: force 10.9% pme mesh/force 1.102 Step Time 35260000 70520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50662e+03 2.43872e+04 1.80336e+04 1.66290e+02 3.36545e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55734e+04 -2.15262e+03 -2.59276e+05 6.53892e+02 -1.44742e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57379e+04 -8.90043e+04 1.25218e+06 2.98341e+02 -1.66831e+02 Constr. rmsd 2.99307e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35260999 vol min/aver 0.326! load imb.: force 10.5% pme mesh/force 1.086 Step Time 35261000 70522.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49586e+03 2.45493e+04 1.79387e+04 1.86215e+02 3.38116e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54626e+04 -2.53303e+03 -2.58561e+05 6.04465e+02 -1.44475e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52271e+04 -8.92482e+04 1.25223e+06 2.95607e+02 -6.40056e+01 Constr. rmsd 3.04618e-06 DD step 35261999 vol min/aver 0.329 load imb.: force 9.1% pme mesh/force 1.090 Step Time 35262000 70524.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48469e+03 2.47221e+04 1.82172e+04 1.91601e+02 3.42362e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54320e+04 -3.01953e+03 -2.58233e+05 6.21370e+02 -1.44160e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54491e+04 -8.87107e+04 1.25221e+06 2.96795e+02 -1.17093e+02 Constr. rmsd 2.98662e-06 DD step 35262999 vol min/aver 0.320 load imb.: force 9.6% pme mesh/force 1.117 Step Time 35263000 70526.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34695e+03 2.43948e+04 1.80424e+04 2.18767e+02 3.40984e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54913e+04 -2.93907e+03 -2.58043e+05 6.49137e+02 -1.44429e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51036e+04 -8.93258e+04 1.25217e+06 2.94946e+02 5.00423e+00 Constr. rmsd 3.00531e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35263999 vol min/aver 0.328! load imb.: force 12.7% pme mesh/force 1.043 Step Time 35264000 70528.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48383e+03 2.45052e+04 1.81464e+04 2.16427e+02 3.38547e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56571e+04 -1.48716e+03 -2.59955e+05 6.33393e+02 -1.44414e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55890e+04 -8.88253e+04 1.25237e+06 2.97544e+02 2.64077e+02 Constr. rmsd 2.93920e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35264999 vol min/aver 0.322! load imb.: force 12.4% pme mesh/force 1.094 Step Time 35265000 70530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42565e+03 2.45987e+04 1.80672e+04 1.54187e+02 3.42393e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55895e+04 -1.95320e+03 -2.59234e+05 6.35348e+02 -1.44293e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51807e+04 -8.91125e+04 1.25244e+06 2.95359e+02 3.45678e+02 Constr. rmsd 3.01649e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35265999 vol min/aver 0.325! load imb.: force 8.4% pme mesh/force 1.114 Step Time 35266000 70532.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32869e+03 2.41200e+04 1.79547e+04 1.48295e+02 3.32406e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56960e+04 -2.34252e+03 -2.58896e+05 6.22007e+02 -1.45044e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56538e+04 -8.93904e+04 1.25233e+06 2.97891e+02 -2.11341e+00 Constr. rmsd 3.07774e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35266999 vol min/aver 0.335! load imb.: force 12.5% pme mesh/force 1.093 Step Time 35267000 70534.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54074e+03 2.44794e+04 1.79887e+04 2.30010e+02 3.48736e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60548e+04 -2.61240e+03 -2.58511e+05 6.12938e+02 -1.43729e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52476e+04 -8.84817e+04 1.25259e+06 2.95717e+02 -1.33447e+02 Constr. rmsd 3.01833e-06 DD step 35267999 vol min/aver 0.335 load imb.: force 8.1% pme mesh/force 1.067 Step Time 35268000 70536.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49889e+03 2.47875e+04 1.78854e+04 2.28834e+02 3.36587e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56295e+04 -2.67582e+03 -2.58608e+05 6.03114e+02 -1.44285e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56078e+04 -8.86772e+04 1.25252e+06 2.97645e+02 -1.57110e+02 Constr. rmsd 2.96565e-06 DD step 35268999 vol min/aver 0.329 load imb.: force 9.8% pme mesh/force 1.105 Step Time 35269000 70538.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40779e+03 2.44551e+04 1.81840e+04 1.72145e+02 3.43830e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58857e+04 -2.00685e+03 -2.59005e+05 6.16392e+02 -1.43852e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56641e+04 -8.81879e+04 1.25232e+06 2.97946e+02 5.49298e+02 Constr. rmsd 3.11187e-06 DD step 35269999 vol min/aver 0.322 load imb.: force 9.6% pme mesh/force 1.101 Step Time 35270000 70540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50734e+03 2.47019e+04 1.80755e+04 1.94746e+02 3.37369e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57641e+04 -3.01804e+03 -2.57431e+05 6.34660e+02 -1.43197e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59060e+04 -8.72914e+04 1.25233e+06 2.99241e+02 -5.23585e+02 Constr. rmsd 2.94062e-06 DD step 35270999 vol min/aver 0.321 load imb.: force 11.6% pme mesh/force 1.091 Step Time 35271000 70542.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45576e+03 2.40804e+04 1.79297e+04 2.00047e+02 3.45833e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55042e+04 -2.52316e+03 -2.58230e+05 6.06600e+02 -1.44518e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57170e+04 -8.88006e+04 1.25248e+06 2.98229e+02 5.99792e+01 Constr. rmsd 3.08638e-06 DD step 35271999 vol min/aver 0.329 load imb.: force 12.6% pme mesh/force 1.119 Step Time 35272000 70544.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30849e+03 2.41515e+04 1.80159e+04 1.68597e+02 3.51420e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57275e+04 -2.32006e+03 -2.58780e+05 6.41763e+02 -1.44572e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51674e+04 -8.94049e+04 1.25253e+06 2.95288e+02 2.77462e+02 Constr. rmsd 3.03059e-06 DD step 35272999 vol min/aver 0.321 load imb.: force 10.5% pme mesh/force 1.098 Step Time 35273000 70546.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55806e+03 2.37755e+04 1.80636e+04 1.82327e+02 3.56415e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58085e+04 -2.15144e+03 -2.59061e+05 5.92477e+02 -1.44668e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47354e+04 -8.99322e+04 1.25256e+06 2.92976e+02 -1.58986e+02 Constr. rmsd 2.82284e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35273999 vol min/aver 0.334! load imb.: force 8.6% pme mesh/force 1.096 Step Time 35274000 70548.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54833e+03 2.42160e+04 1.78905e+04 1.54912e+02 3.36182e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57242e+04 -3.04117e+03 -2.58361e+05 6.48353e+02 -1.44858e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52412e+04 -8.96166e+04 1.25259e+06 2.95683e+02 -2.95976e+02 Constr. rmsd 3.20810e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35274999 vol min/aver 0.323! load imb.: force 9.6% pme mesh/force 1.111 Step Time 35275000 70550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53306e+03 2.44291e+04 1.80555e+04 1.97955e+02 3.38918e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56294e+04 -2.12016e+03 -2.58971e+05 6.47446e+02 -1.44209e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50271e+04 -8.91820e+04 1.25257e+06 2.94537e+02 -4.23191e+02 Constr. rmsd 2.92381e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35275999 vol min/aver 0.316! load imb.: force 10.8% pme mesh/force 1.064 Step Time 35276000 70552.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59978e+03 2.43285e+04 1.80366e+04 1.66795e+02 3.43869e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55809e+04 -1.97735e+03 -2.58652e+05 6.31989e+02 -1.43846e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51267e+04 -8.87194e+04 1.25259e+06 2.95070e+02 1.82086e+00 Constr. rmsd 2.92946e-06 DD step 35276999 vol min/aver 0.325 load imb.: force 10.0% pme mesh/force 1.096 Step Time 35277000 70554.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48602e+03 2.44480e+04 1.79687e+04 1.84345e+02 3.41316e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56236e+04 -2.55769e+03 -2.58630e+05 6.31605e+02 -1.44432e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51918e+04 -8.92402e+04 1.25272e+06 2.95418e+02 1.61473e+02 Constr. rmsd 2.88622e-06 DD step 35277999 vol min/aver 0.326 load imb.: force 12.6% pme mesh/force 1.077 Step Time 35278000 70556.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42438e+03 2.45837e+04 1.79089e+04 1.96040e+02 3.45623e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57802e+04 -2.62085e+03 -2.58284e+05 6.36405e+02 -1.43919e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54590e+04 -8.84603e+04 1.25273e+06 2.96849e+02 5.16444e+01 Constr. rmsd 3.05037e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35278999 vol min/aver 0.333! load imb.: force 11.2% pme mesh/force 1.089 Step Time 35279000 70558.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40927e+03 2.44243e+04 1.78809e+04 1.76594e+02 3.33488e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56212e+04 -1.99863e+03 -2.59753e+05 6.61717e+02 -1.45242e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51825e+04 -9.00598e+04 1.25274e+06 2.95369e+02 -2.05167e+02 Constr. rmsd 2.94655e-06 DD step 35279999 vol min/aver 0.326 load imb.: force 11.1% pme mesh/force 1.116 Step Time 35280000 70560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45901e+03 2.42169e+04 1.79443e+04 1.95626e+02 3.39735e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58913e+04 -2.78701e+03 -2.58945e+05 6.13804e+02 -1.45014e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49119e+04 -9.01018e+04 1.25300e+06 2.93920e+02 -7.73909e+02 Constr. rmsd 2.88088e-06 DD step 35280999 vol min/aver 0.327 load imb.: force 12.2% pme mesh/force 1.080 Step Time 35281000 70562.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32319e+03 2.45724e+04 1.81887e+04 1.73589e+02 3.40655e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57160e+04 -2.77971e+03 -2.59225e+05 6.39433e+02 -1.44985e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52930e+04 -8.96921e+04 1.25316e+06 2.95960e+02 1.24939e+02 Constr. rmsd 2.97239e-06 DD step 35281999 vol min/aver 0.322 load imb.: force 10.8% pme mesh/force 1.093 Step Time 35282000 70564.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57010e+03 2.42477e+04 1.79006e+04 1.84913e+02 3.39861e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58862e+04 -2.69897e+03 -2.59622e+05 6.39332e+02 -1.45493e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51345e+04 -9.03587e+04 1.25316e+06 2.95111e+02 -2.51131e+02 Constr. rmsd 2.95038e-06 DD step 35282999 vol min/aver 0.328 load imb.: force 10.0% pme mesh/force 1.075 Step Time 35283000 70566.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54554e+03 2.43388e+04 1.79278e+04 1.56179e+02 3.42518e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56890e+04 -2.58989e+03 -2.58741e+05 6.10919e+02 -1.44638e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45037e+04 -9.01342e+04 1.25315e+06 2.91735e+02 8.02688e+01 Constr. rmsd 3.00508e-06 DD step 35283999 vol min/aver 0.328 load imb.: force 8.5% pme mesh/force 1.080 Step Time 35284000 70568.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43127e+03 2.43192e+04 1.78713e+04 1.59233e+02 3.39064e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59360e+04 -2.02460e+03 -2.59823e+05 6.02795e+02 -1.45137e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47688e+04 -9.03681e+04 1.25307e+06 2.93154e+02 8.55679e+01 Constr. rmsd 3.03043e-06 DD step 35284999 vol min/aver 0.326 load imb.: force 9.7% pme mesh/force 1.094 Step Time 35285000 70570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39467e+03 2.44760e+04 1.80436e+04 1.66945e+02 3.37112e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57953e+04 -2.39620e+03 -2.59311e+05 6.49275e+02 -1.44810e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53178e+04 -8.94926e+04 1.25318e+06 2.96093e+02 2.21922e+02 Constr. rmsd 2.87880e-06 DD step 35285999 vol min/aver 0.330 load imb.: force 8.3% pme mesh/force 1.127 Step Time 35286000 70572.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48605e+03 2.45800e+04 1.80647e+04 2.48138e+02 3.46585e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58520e+04 -2.12361e+03 -2.58724e+05 5.97496e+02 -1.43553e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52347e+04 -8.83187e+04 1.25310e+06 2.95648e+02 1.21230e+02 Constr. rmsd 3.08998e-06 DD step 35286999 vol min/aver 0.337 load imb.: force 8.0% pme mesh/force 1.104 Step Time 35287000 70574.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47205e+03 2.43417e+04 1.80494e+04 1.80673e+02 3.46233e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58298e+04 -2.26839e+03 -2.59062e+05 6.22296e+02 -1.44372e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55886e+04 -8.87831e+04 1.25314e+06 2.97542e+02 -1.36011e+02 Constr. rmsd 3.03786e-06 DD step 35287999 vol min/aver 0.327 load imb.: force 9.3% pme mesh/force 1.112 Step Time 35288000 70576.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41571e+03 2.46694e+04 1.81181e+04 1.93141e+02 3.33343e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56218e+04 -3.01279e+03 -2.58009e+05 6.17136e+02 -1.44054e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52565e+04 -8.87971e+04 1.25323e+06 2.95764e+02 -2.58475e+02 Constr. rmsd 3.10797e-06 DD step 35288999 vol min/aver 0.323 load imb.: force 9.3% pme mesh/force 1.115 Step Time 35289000 70578.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42443e+03 2.43091e+04 1.81039e+04 1.80109e+02 3.40829e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57557e+04 -2.54214e+03 -2.58606e+05 6.06045e+02 -1.44360e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58244e+04 -8.85360e+04 1.25303e+06 2.98804e+02 -3.58298e+00 Constr. rmsd 3.03004e-06 DD step 35289999 vol min/aver 0.309 load imb.: force 9.9% pme mesh/force 1.074 Step Time 35290000 70580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48475e+03 2.43526e+04 1.80440e+04 2.13226e+02 3.31473e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56812e+04 -2.97361e+03 -2.58132e+05 5.95674e+02 -1.44419e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51895e+04 -8.92297e+04 1.25314e+06 2.95406e+02 -2.49499e+02 Constr. rmsd 2.96344e-06 DD step 35290999 vol min/aver 0.312 load imb.: force 12.4% pme mesh/force 1.093 Step Time 35291000 70582.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50931e+03 2.46626e+04 1.81285e+04 1.92245e+02 3.45909e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57184e+04 -2.62568e+03 -2.58589e+05 6.10119e+02 -1.43934e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58714e+04 -8.80631e+04 1.25311e+06 2.99056e+02 1.78690e+02 Constr. rmsd 2.89801e-06 DD step 35291999 vol min/aver 0.329 load imb.: force 9.2% pme mesh/force 1.121 Step Time 35292000 70584.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43288e+03 2.46459e+04 1.79451e+04 1.92781e+02 3.33165e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56893e+04 -1.69432e+03 -2.59026e+05 6.50629e+02 -1.43832e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61321e+04 -8.76994e+04 1.25316e+06 3.00452e+02 -1.01978e+02 Constr. rmsd 3.16948e-06 DD step 35292999 vol min/aver 0.329 load imb.: force 9.0% pme mesh/force 1.086 Step Time 35293000 70586.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60983e+03 2.40287e+04 1.80190e+04 2.18495e+02 3.41532e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56094e+04 -2.39241e+03 -2.58451e+05 6.47617e+02 -1.44295e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60860e+04 -8.82089e+04 1.25329e+06 3.00204e+02 -4.35799e+01 Constr. rmsd 3.04576e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35293999 vol min/aver 0.323! load imb.: force 9.5% pme mesh/force 1.132 Step Time 35294000 70588.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61467e+03 2.44811e+04 1.82147e+04 1.93801e+02 3.43926e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56429e+04 -2.24469e+03 -2.58885e+05 6.12627e+02 -1.43930e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55439e+04 -8.83866e+04 1.25333e+06 2.97303e+02 -2.15649e+02 Constr. rmsd 3.07508e-06 DD step 35294999 vol min/aver 0.328 load imb.: force 7.2% pme mesh/force 1.097 Step Time 35295000 70590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52296e+03 2.44051e+04 1.80433e+04 1.51362e+02 3.44434e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59001e+04 -2.00637e+03 -2.59218e+05 6.39518e+02 -1.44118e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60422e+04 -8.80756e+04 1.25343e+06 2.99970e+02 5.05647e+02 Constr. rmsd 3.06569e-06 DD step 35295999 vol min/aver 0.314 load imb.: force 9.9% pme mesh/force 1.076 Step Time 35296000 70592.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49523e+03 2.42712e+04 1.81347e+04 2.20508e+02 3.40529e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58298e+04 -2.97164e+03 -2.58381e+05 6.36602e+02 -1.44359e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54076e+04 -8.89515e+04 1.25342e+06 2.96573e+02 -1.89344e+02 Constr. rmsd 3.10075e-06 DD step 35296999 vol min/aver 0.311 load imb.: force 9.1% pme mesh/force 1.108 Step Time 35297000 70594.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62351e+03 2.42737e+04 1.80768e+04 2.04972e+02 3.32462e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56937e+04 -2.20986e+03 -2.58708e+05 6.14023e+02 -1.44107e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52616e+04 -8.88451e+04 1.25340e+06 2.95792e+02 -3.11133e+02 Constr. rmsd 2.91493e-06 DD step 35297999 vol min/aver 0.320 load imb.: force 11.0% pme mesh/force 1.099 Step Time 35298000 70596.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54894e+03 2.42839e+04 1.81717e+04 1.60324e+02 3.44110e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58744e+04 -2.32527e+03 -2.58866e+05 5.75896e+02 -1.44135e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52343e+04 -8.89010e+04 1.25350e+06 2.95646e+02 -2.73567e+02 Constr. rmsd 3.00319e-06 DD step 35298999 vol min/aver 0.330 load imb.: force 10.8% pme mesh/force 1.086 Step Time 35299000 70598.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45578e+03 2.39834e+04 1.81673e+04 1.51595e+02 3.43806e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57016e+04 -2.68795e+03 -2.58507e+05 6.10200e+02 -1.44687e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50237e+04 -8.96637e+04 1.25363e+06 2.94519e+02 -2.30233e+01 Constr. rmsd 2.91110e-06 DD step 35299999 vol min/aver 0.330 load imb.: force 8.6% pme mesh/force 1.148 Step Time 35300000 70600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50364e+03 2.41602e+04 1.79758e+04 1.86062e+02 3.47833e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56992e+04 -2.43718e+03 -2.59224e+05 5.89429e+02 -1.45068e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52801e+04 -8.97883e+04 1.25366e+06 2.95891e+02 -1.76712e+02 Constr. rmsd 2.85957e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35300999 vol min/aver 0.322! load imb.: force 13.9% pme mesh/force 1.101 Step Time 35301000 70602.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43359e+03 2.44925e+04 1.81082e+04 2.03212e+02 3.39792e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56754e+04 -2.71475e+03 -2.59033e+05 6.02098e+02 -1.44835e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42102e+04 -9.06250e+04 1.25388e+06 2.90164e+02 -9.87135e+01 Constr. rmsd 2.88824e-06 DD step 35301999 vol min/aver 0.310 load imb.: force 10.4% pme mesh/force 1.123 Step Time 35302000 70604.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58696e+03 2.42002e+04 1.80231e+04 1.68893e+02 3.43203e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58363e+04 -2.31472e+03 -2.59674e+05 5.85683e+02 -1.45155e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51062e+04 -9.00490e+04 1.25379e+06 2.94960e+02 -3.52225e+01 Constr. rmsd 3.05958e-06 DD step 35302999 vol min/aver 0.310 load imb.: force 12.0% pme mesh/force 1.082 Step Time 35303000 70606.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50423e+03 2.42039e+04 1.80849e+04 1.82115e+02 3.48731e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58683e+04 -2.74693e+03 -2.58984e+05 5.93212e+02 -1.44807e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53555e+04 -8.94520e+04 1.25381e+06 2.96294e+02 -1.38767e+02 Constr. rmsd 2.97802e-06 DD step 35303999 vol min/aver 0.317 load imb.: force 12.0% pme mesh/force 1.126 Step Time 35304000 70608.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59398e+03 2.42279e+04 1.81334e+04 1.88287e+02 3.50483e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59245e+04 -2.74353e+03 -2.58554e+05 6.15121e+02 -1.44109e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55652e+04 -8.85440e+04 1.25383e+06 2.97417e+02 -2.43688e+02 Constr. rmsd 3.02584e-06 DD step 35304999 vol min/aver 0.316 load imb.: force 10.3% pme mesh/force 1.112 Step Time 35305000 70610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49482e+03 2.46019e+04 1.79629e+04 1.65263e+02 3.39846e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56074e+04 -2.80984e+03 -2.58148e+05 6.19222e+02 -1.44107e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54348e+04 -8.86727e+04 1.25391e+06 2.96719e+02 -8.89091e+01 Constr. rmsd 3.12150e-06 DD step 35305999 vol min/aver 0.326 load imb.: force 9.7% pme mesh/force 1.118 Step Time 35306000 70612.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63433e+03 2.37285e+04 1.79765e+04 1.85988e+02 3.46060e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58596e+04 -2.34389e+03 -2.58933e+05 6.21470e+02 -1.44810e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57874e+04 -8.90225e+04 1.25378e+06 2.98606e+02 -2.08002e+02 Constr. rmsd 2.98995e-06 DD step 35306999 vol min/aver 0.323 load imb.: force 10.1% pme mesh/force 1.082 Step Time 35307000 70614.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49009e+03 2.43243e+04 1.79532e+04 1.68552e+02 3.47937e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57063e+04 -3.07458e+03 -2.58080e+05 5.79307e+02 -1.44454e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58794e+04 -8.85745e+04 1.25396e+06 2.99098e+02 -1.03949e+01 Constr. rmsd 2.99181e-06 DD step 35307999 vol min/aver 0.330 load imb.: force 9.9% pme mesh/force 1.086 Step Time 35308000 70616.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46632e+03 2.39870e+04 1.80967e+04 1.96376e+02 3.44062e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55604e+04 -2.17367e+03 -2.59046e+05 6.18703e+02 -1.44853e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50658e+04 -8.97876e+04 1.25403e+06 2.94744e+02 8.25108e+01 Constr. rmsd 3.05630e-06 DD step 35308999 vol min/aver 0.326 load imb.: force 10.1% pme mesh/force 1.130 Step Time 35309000 70618.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28423e+03 2.42954e+04 1.80873e+04 1.76177e+02 3.42867e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56736e+04 -1.83556e+03 -2.59332e+05 5.78632e+02 -1.44643e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49780e+04 -8.96655e+04 1.25400e+06 2.94274e+02 2.65810e+02 Constr. rmsd 2.92827e-06 DD step 35309999 vol min/aver 0.320 load imb.: force 10.2% pme mesh/force 1.122 Step Time 35310000 70620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55841e+03 2.47580e+04 1.80279e+04 2.27335e+02 3.44771e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56944e+04 -2.03091e+03 -2.58535e+05 5.86939e+02 -1.43265e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50466e+04 -8.82183e+04 1.25390e+06 2.94641e+02 -2.22759e+00 Constr. rmsd 3.11917e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 35310999 vol min/aver 0.314! load imb.: force 20.2% pme mesh/force 1.020 Step Time 35311000 70622.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45359e+03 2.42545e+04 1.81057e+04 1.88481e+02 3.42623e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56339e+04 -1.91310e+03 -2.59123e+05 6.01762e+02 -1.44372e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51806e+04 -8.91913e+04 1.25404e+06 2.95358e+02 3.38734e+02 Constr. rmsd 3.00665e-06 DD step 35311999 vol min/aver 0.334 load imb.: force 12.5% pme mesh/force 1.073 Step Time 35312000 70624.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53023e+03 2.41976e+04 1.80750e+04 1.85719e+02 3.44189e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55397e+04 -2.31120e+03 -2.58732e+05 6.19497e+02 -1.44453e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47827e+04 -8.96706e+04 1.25405e+06 2.93228e+02 5.47314e+01 Constr. rmsd 2.98362e-06 DD step 35312999 vol min/aver 0.323 load imb.: force 10.2% pme mesh/force 1.157 Step Time 35313000 70626.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45905e+03 2.42962e+04 1.81109e+04 1.74658e+02 3.36880e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59184e+04 -2.44027e+03 -2.58793e+05 5.72323e+02 -1.44333e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43112e+04 -9.00222e+04 1.25405e+06 2.90705e+02 -1.45647e+02 Constr. rmsd 2.98112e-06 DD step 35313999 vol min/aver 0.328 load imb.: force 9.5% pme mesh/force 1.167 Step Time 35314000 70628.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43242e+03 2.44957e+04 1.79059e+04 2.10162e+02 3.40239e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59145e+04 -2.38527e+03 -2.58486e+05 6.52700e+02 -1.43857e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46013e+04 -8.92562e+04 1.25397e+06 2.92257e+02 7.81666e+01 Constr. rmsd 3.15370e-06 DD step 35314999 vol min/aver 0.333 load imb.: force 11.1% pme mesh/force 1.099 Step Time 35315000 70630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50224e+03 2.44647e+04 1.79187e+04 1.73067e+02 3.44636e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59936e+04 -2.37383e+03 -2.58588e+05 6.10547e+02 -1.43852e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50188e+04 -8.88336e+04 1.25395e+06 2.94492e+02 -3.41596e+01 Constr. rmsd 2.95726e-06 DD step 35315999 vol min/aver 0.341 load imb.: force 9.8% pme mesh/force 1.100 Step Time 35316000 70632.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64466e+03 2.41772e+04 1.78338e+04 1.97040e+02 3.44021e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60145e+04 -1.97883e+03 -2.59890e+05 6.03291e+02 -1.44958e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50617e+04 -8.98960e+04 1.25410e+06 2.94722e+02 1.14911e+02 Constr. rmsd 2.93430e-06 DD step 35316999 vol min/aver 0.342 load imb.: force 8.7% pme mesh/force 1.091 Step Time 35317000 70634.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65900e+03 2.43057e+04 1.80165e+04 1.78658e+02 3.50266e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60450e+04 -2.03516e+03 -2.59238e+05 5.88086e+02 -1.43977e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60704e+04 -8.79069e+04 1.25412e+06 3.00121e+02 -1.38261e+02 Constr. rmsd 3.06595e-06 DD step 35317999 vol min/aver 0.316 load imb.: force 12.6% pme mesh/force 1.108 Step Time 35318000 70636.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52934e+03 2.41233e+04 1.80304e+04 1.69570e+02 3.54200e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57716e+04 -2.59592e+03 -2.58408e+05 6.07029e+02 -1.44231e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53732e+04 -8.88573e+04 1.25415e+06 2.96389e+02 1.74657e+02 Constr. rmsd 3.12371e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35318999 vol min/aver 0.318! load imb.: force 10.8% pme mesh/force 1.111 Step Time 35319000 70638.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54032e+03 2.40994e+04 1.80163e+04 1.80333e+02 3.39422e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57940e+04 -2.11464e+03 -2.58982e+05 6.25752e+02 -1.44447e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54324e+04 -8.90143e+04 1.25428e+06 2.96706e+02 -9.17716e+01 Constr. rmsd 3.07078e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 35319999 vol min/aver 0.321! load imb.: force 10.1% pme mesh/force 1.062 Step Time 35320000 70640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58397e+03 2.43327e+04 1.82668e+04 2.19138e+02 3.42292e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56509e+04 -2.70972e+03 -2.58443e+05 6.35774e+02 -1.44041e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51814e+04 -8.88591e+04 1.25439e+06 2.95363e+02 -4.89279e+02 Constr. rmsd 3.00322e-06 DD step 35320999 vol min/aver 0.325 load imb.: force 10.3% pme mesh/force 1.113 Step Time 35321000 70642.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53817e+03 2.44269e+04 1.81413e+04 1.68640e+02 3.46535e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55409e+04 -2.40110e+03 -2.59268e+05 6.23433e+02 -1.44765e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49153e+04 -8.98496e+04 1.25449e+06 2.93938e+02 8.10401e+01 Constr. rmsd 2.96815e-06 DD step 35321999 vol min/aver 0.314 load imb.: force 10.8% pme mesh/force 1.081 Step Time 35322000 70644.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59074e+03 2.43845e+04 1.81943e+04 2.03508e+02 3.49211e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58288e+04 -2.62296e+03 -2.58347e+05 6.52275e+02 -1.43624e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56640e+04 -8.79600e+04 1.25450e+06 2.97946e+02 1.58020e+02 Constr. rmsd 3.14915e-06 DD step 35322999 vol min/aver 0.343 load imb.: force 9.3% pme mesh/force 1.105 Step Time 35323000 70646.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40422e+03 2.44868e+04 1.80351e+04 1.36220e+02 3.49211e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60529e+04 -2.75158e+03 -2.58571e+05 6.40951e+02 -1.44075e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59069e+04 -8.81679e+04 1.25444e+06 2.99246e+02 4.14146e+01 Constr. rmsd 3.09084e-06 DD step 35323999 vol min/aver 0.336 load imb.: force 11.2% pme mesh/force 1.140 Step Time 35324000 70648.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60187e+03 2.43969e+04 1.81038e+04 2.13831e+02 3.39082e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60188e+04 -2.75706e+03 -2.57978e+05 5.95253e+02 -1.43413e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53999e+04 -8.80135e+04 1.25458e+06 2.96532e+02 -4.44640e+01 Constr. rmsd 3.05491e-06 DD step 35324999 vol min/aver 0.332 load imb.: force 9.8% pme mesh/force 1.091 Step Time 35325000 70650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53878e+03 2.40193e+04 1.80586e+04 2.19546e+02 3.38140e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60562e+04 -2.59102e+03 -2.59133e+05 6.24835e+02 -1.44826e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44159e+04 -9.04098e+04 1.25473e+06 2.91265e+02 -1.07544e+02 Constr. rmsd 2.97105e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35325999 vol min/aver 0.319! load imb.: force 11.9% pme mesh/force 1.094 Step Time 35326000 70652.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49354e+03 2.44592e+04 1.80160e+04 1.87323e+02 3.38781e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59389e+04 -2.06761e+03 -2.59104e+05 5.95415e+02 -1.44094e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53341e+04 -8.87598e+04 1.25471e+06 2.96180e+02 5.01584e+01 Constr. rmsd 3.03482e-06 DD step 35326999 vol min/aver 0.314 load imb.: force 9.8% pme mesh/force 1.089 Step Time 35327000 70654.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43940e+03 2.43345e+04 1.80218e+04 1.96966e+02 3.45737e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58343e+04 -2.49923e+03 -2.58531e+05 5.87916e+02 -1.44158e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58643e+04 -8.82935e+04 1.25472e+06 2.99018e+02 3.64832e+02 Constr. rmsd 3.05193e-06 DD step 35327999 vol min/aver 0.328 load imb.: force 8.7% pme mesh/force 1.113 Step Time 35328000 70656.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57287e+03 2.44064e+04 1.79960e+04 1.85140e+02 3.37878e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57005e+04 -2.86883e+03 -2.57878e+05 6.18129e+02 -1.43889e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52688e+04 -8.86202e+04 1.25461e+06 2.95830e+02 3.06282e+01 Constr. rmsd 3.05898e-06 DD step 35328999 vol min/aver 0.333 load imb.: force 9.7% pme mesh/force 1.088 Step Time 35329000 70658.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58870e+03 2.48284e+04 1.80591e+04 1.89646e+02 3.38930e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59069e+04 -1.71041e+03 -2.59109e+05 6.27538e+02 -1.43230e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55804e+04 -8.76495e+04 1.25469e+06 2.97498e+02 4.55918e+02 Constr. rmsd 2.94095e-06 DD step 35329999 vol min/aver 0.324 load imb.: force 9.8% pme mesh/force 1.099 Step Time 35330000 70660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.75558e+03 2.45562e+04 1.81431e+04 1.97595e+02 3.36880e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57949e+04 -2.55204e+03 -2.58340e+05 5.99889e+02 -1.43476e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55372e+04 -8.79391e+04 1.25473e+06 2.97267e+02 -5.00229e+02 Constr. rmsd 2.98398e-06 DD step 35330999 vol min/aver 0.319 load imb.: force 10.9% pme mesh/force 1.116 Step Time 35331000 70662.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53956e+03 2.45979e+04 1.80337e+04 1.88582e+02 3.36038e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56106e+04 -2.69353e+03 -2.57698e+05 6.00463e+02 -1.43461e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49796e+04 -8.84810e+04 1.25468e+06 2.94283e+02 -4.45625e+02 Constr. rmsd 3.04545e-06 DD step 35331999 vol min/aver 0.319 load imb.: force 12.0% pme mesh/force 1.137 Step Time 35332000 70664.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50045e+03 2.44386e+04 1.79008e+04 1.47036e+02 3.35553e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60159e+04 -2.31641e+03 -2.58544e+05 6.29268e+02 -1.43872e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57891e+04 -8.80834e+04 1.25455e+06 2.98615e+02 -2.00660e+02 Constr. rmsd 3.03542e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35332999 vol min/aver 0.313! load imb.: force 10.5% pme mesh/force 1.111 Step Time 35333000 70666.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50039e+03 2.44036e+04 1.81360e+04 2.33592e+02 3.40523e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55857e+04 -2.25750e+03 -2.58381e+05 6.35347e+02 -1.43739e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51629e+04 -8.85763e+04 1.25452e+06 2.95263e+02 2.50742e+02 Constr. rmsd 3.06872e-06 DD step 35333999 vol min/aver 0.330 load imb.: force 9.1% pme mesh/force 1.120 Step Time 35334000 70668.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.74436e+03 2.43548e+04 1.81244e+04 2.03317e+02 3.48052e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54278e+04 -1.37885e+03 -2.59042e+05 6.52682e+02 -1.43433e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55542e+04 -8.78785e+04 1.25456e+06 2.97358e+02 1.80618e+02 Constr. rmsd 2.83863e-06 DD step 35334999 vol min/aver 0.319 load imb.: force 11.4% pme mesh/force 1.095 Step Time 35335000 70670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58937e+03 2.43709e+04 1.79827e+04 1.95400e+02 3.38536e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56160e+04 -1.42337e+03 -2.59092e+05 6.52052e+02 -1.43724e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57000e+04 -8.80238e+04 1.25462e+06 2.98138e+02 1.31621e+02 Constr. rmsd 3.01089e-06 DD step 35335999 vol min/aver 0.302 load imb.: force 11.4% pme mesh/force 1.090 Step Time 35336000 70672.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55794e+03 2.41512e+04 1.81847e+04 1.98205e+02 3.45692e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58735e+04 -2.22786e+03 -2.58682e+05 6.34271e+02 -1.43853e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57635e+04 -8.80897e+04 1.25481e+06 2.98478e+02 -2.48443e+02 Constr. rmsd 3.11093e-06 DD step 35336999 vol min/aver 0.326 load imb.: force 12.4% pme mesh/force 1.100 Step Time 35337000 70674.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48915e+03 2.43446e+04 1.80759e+04 1.98349e+02 3.41852e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56598e+04 -2.40145e+03 -2.58347e+05 6.74112e+02 -1.43888e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55230e+04 -8.83650e+04 1.25486e+06 2.97191e+02 -2.22924e+02 Constr. rmsd 2.95782e-06 DD step 35337999 vol min/aver 0.326 load imb.: force 9.5% pme mesh/force 1.095 Step Time 35338000 70676.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56857e+03 2.42684e+04 1.79808e+04 1.76618e+02 3.36672e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55677e+04 -1.92796e+03 -2.58717e+05 6.08992e+02 -1.44107e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49392e+04 -8.91677e+04 1.25499e+06 2.94066e+02 2.61821e+02 Constr. rmsd 3.01921e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35338999 vol min/aver 0.326! load imb.: force 12.9% pme mesh/force 1.108 Step Time 35339000 70678.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46878e+03 2.44077e+04 1.81593e+04 1.95441e+02 3.43579e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56474e+04 -2.45901e+03 -2.58429e+05 6.34130e+02 -1.43940e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47916e+04 -8.91481e+04 1.25496e+06 2.93276e+02 -3.39224e+02 Constr. rmsd 2.88615e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35339999 vol min/aver 0.310! load imb.: force 9.3% pme mesh/force 1.126 Step Time 35340000 70680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50598e+03 2.37149e+04 1.82664e+04 1.93430e+02 3.55879e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56566e+04 -2.32968e+03 -2.58534e+05 6.07422e+02 -1.44360e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53136e+04 -8.90468e+04 1.25513e+06 2.96070e+02 9.47814e+01 Constr. rmsd 3.01700e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35340999 vol min/aver 0.311! load imb.: force 7.9% pme mesh/force 1.144 Step Time 35341000 70682.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31762e+03 2.40261e+04 1.81836e+04 1.88189e+02 3.50867e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57488e+04 -2.29271e+03 -2.58786e+05 6.12785e+02 -1.44493e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57269e+04 -8.87660e+04 1.25505e+06 2.98282e+02 1.00539e+02 Constr. rmsd 2.91151e-06 DD step 35341999 vol min/aver 0.311 load imb.: force 7.7% pme mesh/force 1.152 Step Time 35342000 70684.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55694e+03 2.41131e+04 1.79874e+04 1.57222e+02 3.43679e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55458e+04 -2.27144e+03 -2.58843e+05 6.27290e+02 -1.44690e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52870e+04 -8.94029e+04 1.25518e+06 2.95928e+02 2.13494e+02 Constr. rmsd 2.92316e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35342999 vol min/aver 0.331! load imb.: force 10.0% pme mesh/force 1.115 Step Time 35343000 70686.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51277e+03 2.47526e+04 1.80764e+04 1.94256e+02 3.36909e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54500e+04 -3.08198e+03 -2.57209e+05 6.81220e+02 -1.43255e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55326e+04 -8.77221e+04 1.25524e+06 2.97242e+02 -4.08358e+02 Constr. rmsd 3.03045e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35343999 vol min/aver 0.313! load imb.: force 12.9% pme mesh/force 1.080 Step Time 35344000 70688.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46360e+03 2.43771e+04 1.82005e+04 2.13948e+02 3.44246e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55288e+04 -2.72095e+03 -2.58127e+05 6.49271e+02 -1.43973e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47674e+04 -8.92052e+04 1.25514e+06 2.93147e+02 -1.18459e+01 Constr. rmsd 2.99114e-06 DD step 35344999 vol min/aver 0.327 load imb.: force 9.0% pme mesh/force 1.148 Step Time 35345000 70690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70254e+03 2.40213e+04 1.80546e+04 1.99938e+02 3.47528e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58176e+04 -1.75399e+03 -2.59374e+05 6.00813e+02 -1.44256e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58871e+04 -8.83688e+04 1.25519e+06 2.99140e+02 1.71661e+01 Constr. rmsd 3.02802e-06 DD step 35345999 vol min/aver 0.325 load imb.: force 6.8% pme mesh/force 1.155 Step Time 35346000 70692.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53283e+03 2.49697e+04 1.82449e+04 1.81241e+02 3.37267e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57195e+04 -2.99542e+03 -2.57596e+05 6.04474e+02 -1.42967e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49126e+04 -8.80539e+04 1.25534e+06 2.93924e+02 -2.84235e+02 Constr. rmsd 3.00212e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35346999 vol min/aver 0.336! load imb.: force 11.2% pme mesh/force 1.087 Step Time 35347000 70694.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49384e+03 2.43606e+04 1.80448e+04 2.09735e+02 3.54862e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55248e+04 -2.27708e+03 -2.59192e+05 6.24671e+02 -1.44662e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58234e+04 -8.88390e+04 1.25554e+06 2.98799e+02 5.78396e+02 Constr. rmsd 2.98516e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35347999 vol min/aver 0.344! load imb.: force 11.5% pme mesh/force 1.089 Step Time 35348000 70696.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42595e+03 2.44888e+04 1.80675e+04 1.96041e+02 3.41431e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57802e+04 -2.83737e+03 -2.58641e+05 5.80397e+02 -1.44525e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51681e+04 -8.93569e+04 1.25554e+06 2.95292e+02 1.04192e+01 Constr. rmsd 2.94684e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35348999 vol min/aver 0.339! load imb.: force 9.3% pme mesh/force 1.087 Step Time 35349000 70698.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41650e+03 2.38510e+04 1.80330e+04 1.62072e+02 3.34153e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58257e+04 -2.61491e+03 -2.59588e+05 5.90833e+02 -1.45982e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43745e+04 -9.16072e+04 1.25551e+06 2.91043e+02 -2.43212e+01 Constr. rmsd 2.94230e-06 DD step 35349999 vol min/aver 0.330 load imb.: force 9.9% pme mesh/force 1.083 Step Time 35350000 70700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40156e+03 2.38829e+04 1.79828e+04 1.49077e+02 3.51614e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59492e+04 -2.25848e+03 -2.59800e+05 6.19727e+02 -1.45557e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42488e+04 -9.13083e+04 1.25568e+06 2.90371e+02 1.71493e+02 Constr. rmsd 2.88650e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35350999 vol min/aver 0.329! load imb.: force 11.2% pme mesh/force 1.123 Step Time 35351000 70702.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62763e+03 2.40415e+04 1.79896e+04 1.85143e+02 3.35644e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58069e+04 -2.24179e+03 -2.59472e+05 5.94654e+02 -1.45111e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57400e+04 -8.93715e+04 1.25558e+06 2.98352e+02 -2.54562e+02 Constr. rmsd 3.17645e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35351999 vol min/aver 0.317! load imb.: force 9.4% pme mesh/force 1.099 Step Time 35352000 70704.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42652e+03 2.44889e+04 1.80812e+04 1.91005e+02 3.39782e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57231e+04 -2.65805e+03 -2.59167e+05 6.02734e+02 -1.44914e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49060e+04 -9.00078e+04 1.25569e+06 2.93888e+02 -5.60120e+02 Constr. rmsd 3.01259e-06 DD step 35352999 vol min/aver 0.341 load imb.: force 10.0% pme mesh/force 1.098 Step Time 35353000 70706.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46588e+03 2.48676e+04 1.80397e+04 1.69533e+02 3.43675e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57060e+04 -2.00618e+03 -2.59309e+05 6.29794e+02 -1.44000e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51452e+04 -8.88550e+04 1.25575e+06 2.95169e+02 5.57582e+02 Constr. rmsd 3.11748e-06 DD step 35353999 vol min/aver 0.319 load imb.: force 8.7% pme mesh/force 1.103 Step Time 35354000 70708.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49677e+03 2.45578e+04 1.79678e+04 1.68076e+02 3.38998e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57470e+04 -2.81856e+03 -2.58189e+05 6.44345e+02 -1.44036e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56757e+04 -8.83604e+04 1.25557e+06 2.98009e+02 -2.41988e+01 Constr. rmsd 2.95563e-06 DD step 35354999 vol min/aver 0.340 load imb.: force 11.0% pme mesh/force 1.133 Step Time 35355000 70710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63733e+03 2.44641e+04 1.79517e+04 1.55111e+02 3.47744e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59871e+04 -3.08548e+03 -2.58158e+05 5.66742e+02 -1.44004e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50765e+04 -8.89276e+04 1.25569e+06 2.94801e+02 2.74854e+01 Constr. rmsd 2.95136e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35355999 vol min/aver 0.320! load imb.: force 10.9% pme mesh/force 1.085 Step Time 35356000 70712.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22732e+03 2.44444e+04 1.80103e+04 2.24932e+02 3.44630e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58782e+04 -2.98886e+03 -2.57927e+05 6.30086e+02 -1.44054e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53489e+04 -8.87054e+04 1.25560e+06 2.96259e+02 1.10633e+02 Constr. rmsd 3.08429e-06 DD step 35356999 vol min/aver 0.323 load imb.: force 13.9% pme mesh/force 1.129 Step Time 35357000 70714.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53148e+03 2.41193e+04 1.79205e+04 2.03512e+02 3.42803e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59219e+04 -2.28475e+03 -2.58852e+05 5.98372e+02 -1.44414e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47894e+04 -8.96245e+04 1.25566e+06 2.93265e+02 4.81112e+01 Constr. rmsd 2.89428e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35357999 vol min/aver 0.342! load imb.: force 9.6% pme mesh/force 1.056 Step Time 35358000 70716.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36002e+03 2.44001e+04 1.80174e+04 1.88029e+02 3.46639e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58515e+04 -1.22911e+03 -2.60192e+05 6.11724e+02 -1.44526e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45503e+04 -8.99754e+04 1.25577e+06 2.91985e+02 5.17539e+02 Constr. rmsd 2.91025e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35358999 vol min/aver 0.343! load imb.: force 8.4% pme mesh/force 1.103 Step Time 35359000 70718.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41428e+03 2.42870e+04 1.80737e+04 1.75392e+02 3.42560e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57163e+04 -2.41051e+03 -2.58849e+05 6.66995e+02 -1.44500e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45858e+04 -8.99147e+04 1.25598e+06 2.92174e+02 -6.82620e+00 Constr. rmsd 2.88119e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35359999 vol min/aver 0.340! load imb.: force 11.0% pme mesh/force 1.124 Step Time 35360000 70720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34048e+03 2.43756e+04 1.80406e+04 2.22727e+02 3.45247e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60211e+04 -2.18224e+03 -2.59412e+05 6.49414e+02 -1.44492e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50233e+04 -8.94690e+04 1.25599e+06 2.94516e+02 1.45260e+02 Constr. rmsd 2.97897e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35360999 vol min/aver 0.334! load imb.: force 11.4% pme mesh/force 1.048 Step Time 35361000 70722.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58855e+03 2.43506e+04 1.80299e+04 1.70773e+02 3.55686e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60551e+04 -2.78464e+03 -2.58089e+05 5.80091e+02 -1.43542e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54162e+04 -8.81255e+04 1.25594e+06 2.96620e+02 -4.13495e+02 Constr. rmsd 2.80855e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 35361999 vol min/aver 0.341! load imb.: force 12.5% pme mesh/force 1.071 Step Time 35362000 70724.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32801e+03 2.43597e+04 1.79087e+04 2.42302e+02 3.42592e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59128e+04 -2.84974e+03 -2.58343e+05 6.37978e+02 -1.44378e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48664e+04 -8.95111e+04 1.25590e+06 2.93677e+02 2.90873e+02 Constr. rmsd 3.06385e-06 DD step 35362999 vol min/aver 0.336 load imb.: force 9.6% pme mesh/force 1.101 Step Time 35363000 70726.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44970e+03 2.43765e+04 1.79607e+04 1.64680e+02 3.39100e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57049e+04 -2.20643e+03 -2.58798e+05 6.34840e+02 -1.44322e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49906e+04 -8.93316e+04 1.25579e+06 2.94342e+02 7.48860e+01 Constr. rmsd 2.93445e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35363999 vol min/aver 0.334! load imb.: force 8.4% pme mesh/force 1.116 Step Time 35364000 70728.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67863e+03 2.42847e+04 1.81968e+04 1.89688e+02 3.41239e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53687e+04 -1.58053e+03 -2.59109e+05 6.53587e+02 -1.43905e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48449e+04 -8.90599e+04 1.25589e+06 2.93562e+02 -1.85855e+02 Constr. rmsd 2.95896e-06 DD step 35364999 vol min/aver 0.325 load imb.: force 18.5% pme mesh/force 1.030 Step Time 35365000 70730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40511e+03 2.43858e+04 1.81004e+04 1.79193e+02 3.43485e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59247e+04 -2.45493e+03 -2.59204e+05 6.31355e+02 -1.44598e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54018e+04 -8.91962e+04 1.25595e+06 2.96542e+02 -2.48587e+01 Constr. rmsd 2.89660e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35365999 vol min/aver 0.323! load imb.: force 15.5% pme mesh/force 1.050 Step Time 35366000 70732.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50399e+03 2.45770e+04 1.81167e+04 2.26091e+02 3.43073e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57761e+04 -2.50941e+03 -2.58883e+05 6.30550e+02 -1.44131e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57192e+04 -8.84117e+04 1.25595e+06 2.98241e+02 -2.22341e+02 Constr. rmsd 2.95439e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35366999 vol min/aver 0.324! load imb.: force 11.8% pme mesh/force 1.061 Step Time 35367000 70734.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54057e+03 2.44395e+04 1.79544e+04 1.90227e+02 3.44231e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58221e+04 -2.13971e+03 -2.59172e+05 6.16557e+02 -1.44306e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51767e+04 -8.91290e+04 1.25609e+06 2.95337e+02 -3.03027e+02 Constr. rmsd 3.11091e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35367999 vol min/aver 0.332! load imb.: force 9.2% pme mesh/force 1.085 Step Time 35368000 70736.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54728e+03 2.44405e+04 1.82018e+04 1.93364e+02 3.43231e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56139e+04 -2.34042e+03 -2.58409e+05 6.17981e+02 -1.43702e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55837e+04 -8.81182e+04 1.25623e+06 2.97516e+02 6.84554e+02 Constr. rmsd 2.92294e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35368999 vol min/aver 0.332! load imb.: force 10.1% pme mesh/force 1.072 Step Time 35369000 70738.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62178e+03 2.44808e+04 1.79715e+04 1.76283e+02 3.41782e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56391e+04 -2.03817e+03 -2.58996e+05 5.99204e+02 -1.44128e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61408e+04 -8.79868e+04 1.25619e+06 3.00498e+02 2.65948e+02 Constr. rmsd 3.06715e-06 DD step 35369999 vol min/aver 0.322 load imb.: force 10.7% pme mesh/force 1.077 Step Time 35370000 70740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56264e+03 2.41049e+04 1.81451e+04 1.76927e+02 3.32299e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55123e+04 -2.01545e+03 -2.58545e+05 6.32009e+02 -1.44103e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43894e+04 -8.97138e+04 1.25613e+06 2.91123e+02 -4.54341e+02 Constr. rmsd 3.09476e-06 DD step 35370999 vol min/aver 0.316 load imb.: force 10.9% pme mesh/force 1.088 Step Time 35371000 70742.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53106e+03 2.44865e+04 1.81091e+04 1.64995e+02 3.39581e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54896e+04 -1.87541e+03 -2.58684e+05 6.43635e+02 -1.43738e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48972e+04 -8.88411e+04 1.25609e+06 2.93841e+02 7.67484e+01 Constr. rmsd 2.93668e-06 DD step 35371999 vol min/aver 0.325 load imb.: force 9.7% pme mesh/force 1.135 Step Time 35372000 70744.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59327e+03 2.45216e+04 1.80291e+04 2.19534e+02 3.50858e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56183e+04 -2.32921e+03 -2.58363e+05 5.76022e+02 -1.43625e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48746e+04 -8.87508e+04 1.25621e+06 2.93720e+02 -6.27488e+01 Constr. rmsd 2.97271e-06 DD step 35372999 vol min/aver 0.331 load imb.: force 9.6% pme mesh/force 1.094 Step Time 35373000 70746.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48392e+03 2.46762e+04 1.80970e+04 1.71185e+02 3.40606e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56770e+04 -2.55727e+03 -2.58373e+05 6.30784e+02 -1.43788e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53749e+04 -8.84135e+04 1.25616e+06 2.96399e+02 -6.97849e+02 Constr. rmsd 3.00619e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35373999 vol min/aver 0.356! load imb.: force 10.3% pme mesh/force 1.138 Step Time 35374000 70748.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49784e+03 2.47116e+04 1.80885e+04 2.01278e+02 3.38789e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57672e+04 -2.03185e+03 -2.59241e+05 6.23364e+02 -1.43996e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48618e+04 -8.91339e+04 1.25619e+06 2.93652e+02 -3.13300e+02 Constr. rmsd 2.93029e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35374999 vol min/aver 0.338! load imb.: force 10.2% pme mesh/force 1.062 Step Time 35375000 70750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52061e+03 2.43804e+04 1.79893e+04 1.91431e+02 3.48967e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57555e+04 -2.41298e+03 -2.58496e+05 6.36506e+02 -1.43946e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51311e+04 -8.88145e+04 1.25626e+06 2.95094e+02 -1.34523e+02 Constr. rmsd 3.03281e-06 DD step 35375999 vol min/aver 0.334 load imb.: force 11.7% pme mesh/force 1.060 Step Time 35376000 70752.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57292e+03 2.45757e+04 1.79303e+04 1.92415e+02 3.44531e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54852e+04 -1.70613e+03 -2.59437e+05 6.16038e+02 -1.44325e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50695e+04 -8.92554e+04 1.25640e+06 2.94764e+02 2.19686e+02 Constr. rmsd 3.03477e-06 DD step 35376999 vol min/aver 0.326 load imb.: force 9.8% pme mesh/force 1.110 Step Time 35377000 70754.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54712e+03 2.45495e+04 1.79833e+04 2.23507e+02 3.45498e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54840e+04 -2.04237e+03 -2.58977e+05 6.52098e+02 -1.44125e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48870e+04 -8.92381e+04 1.25653e+06 2.93787e+02 1.20396e+02 Constr. rmsd 3.00714e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35377999 vol min/aver 0.343! load imb.: force 10.5% pme mesh/force 1.093 Step Time 35378000 70756.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44520e+03 2.43735e+04 1.82607e+04 1.81627e+02 3.60806e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55550e+04 -2.24171e+03 -2.58932e+05 6.04486e+02 -1.44145e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50241e+04 -8.91206e+04 1.25664e+06 2.94520e+02 3.01815e+02 Constr. rmsd 3.01632e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35378999 vol min/aver 0.343! load imb.: force 11.1% pme mesh/force 1.079 Step Time 35379000 70758.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37199e+03 2.43202e+04 1.82154e+04 1.40933e+02 3.52559e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54108e+04 -2.01907e+03 -2.58859e+05 6.07400e+02 -1.44286e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52202e+04 -8.90654e+04 1.25658e+06 2.95570e+02 1.93119e+02 Constr. rmsd 2.95880e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35379999 vol min/aver 0.346! load imb.: force 12.1% pme mesh/force 1.062 Step Time 35380000 70760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41208e+03 2.43760e+04 1.82186e+04 2.13523e+02 3.44757e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55630e+04 -1.96304e+03 -2.59334e+05 5.87469e+02 -1.44479e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52411e+04 -8.92380e+04 1.25678e+06 2.95682e+02 1.98158e+01 Constr. rmsd 3.09873e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35380999 vol min/aver 0.340! load imb.: force 12.0% pme mesh/force 1.058 Step Time 35381000 70762.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42385e+03 2.42824e+04 1.79041e+04 1.92059e+02 3.31286e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56830e+04 -2.59672e+03 -2.58516e+05 5.98132e+02 -1.44717e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44549e+04 -9.02616e+04 1.25674e+06 2.91474e+02 6.58705e+01 Constr. rmsd 3.02142e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35381999 vol min/aver 0.337! load imb.: force 10.7% pme mesh/force 1.065 Step Time 35382000 70764.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56536e+03 2.43279e+04 1.80754e+04 1.76960e+02 3.39478e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55069e+04 -2.16304e+03 -2.58852e+05 5.99677e+02 -1.44368e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53001e+04 -8.90674e+04 1.25679e+06 2.95998e+02 4.88547e+02 Constr. rmsd 3.00791e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35382999 vol min/aver 0.335! load imb.: force 14.1% pme mesh/force 1.102 Step Time 35383000 70766.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60397e+03 2.45393e+04 1.80462e+04 1.75971e+02 3.46260e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54616e+04 -2.11259e+03 -2.58329e+05 6.66258e+02 -1.43486e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58414e+04 -8.76442e+04 1.25683e+06 2.98895e+02 1.37647e+02 Constr. rmsd 2.96143e-06 DD step 35383999 vol min/aver 0.339 load imb.: force 10.2% pme mesh/force 1.059 Step Time 35384000 70768.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29151e+03 2.45655e+04 1.82298e+04 1.76287e+02 3.58716e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55436e+04 -2.22853e+03 -2.57911e+05 6.18490e+02 -1.43128e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60283e+04 -8.70993e+04 1.25676e+06 2.99896e+02 1.80756e+02 Constr. rmsd 3.16472e-06 DD step 35384999 vol min/aver 0.334 load imb.: force 10.9% pme mesh/force 1.076 Step Time 35385000 70770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55138e+03 2.40913e+04 1.81353e+04 1.88491e+02 3.58905e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55818e+04 -2.34321e+03 -2.58498e+05 6.10833e+02 -1.44093e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56416e+04 -8.84518e+04 1.25678e+06 2.97826e+02 -5.60786e+02 Constr. rmsd 3.06163e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35385999 vol min/aver 0.342! load imb.: force 10.5% pme mesh/force 1.080 Step Time 35386000 70772.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43394e+03 2.41114e+04 1.78873e+04 1.93437e+02 3.43550e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54922e+04 -2.13280e+03 -2.59309e+05 6.28218e+02 -1.45259e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51030e+04 -9.01563e+04 1.25697e+06 2.94943e+02 7.41947e+01 Constr. rmsd 2.94021e-06 DD step 35386999 vol min/aver 0.344 load imb.: force 9.5% pme mesh/force 1.097 Step Time 35387000 70774.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51144e+03 2.44940e+04 1.79155e+04 1.85477e+02 3.40729e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53440e+04 -1.79275e+03 -2.59781e+05 5.99263e+02 -1.45117e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50223e+04 -9.00949e+04 1.25714e+06 2.94511e+02 5.12394e+02 Constr. rmsd 2.96536e-06 DD step 35387999 vol min/aver 0.341 load imb.: force 12.7% pme mesh/force 1.081 Step Time 35388000 70776.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33851e+03 2.43588e+04 1.80735e+04 1.60714e+02 3.48009e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54999e+04 -2.25974e+03 -2.58906e+05 6.18442e+02 -1.44636e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55884e+04 -8.90474e+04 1.25706e+06 2.97541e+02 1.43109e+02 Constr. rmsd 3.15005e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35388999 vol min/aver 0.350! load imb.: force 11.9% pme mesh/force 1.082 Step Time 35389000 70778.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36554e+03 2.41974e+04 1.79146e+04 1.56121e+02 3.55289e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56977e+04 -2.16057e+03 -2.58534e+05 6.11883e+02 -1.44198e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56117e+04 -8.85862e+04 1.25700e+06 2.97666e+02 3.51628e+02 Constr. rmsd 2.96387e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35389999 vol min/aver 0.350! load imb.: force 11.4% pme mesh/force 1.066 Step Time 35390000 70780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38031e+03 2.46574e+04 1.79124e+04 1.89289e+02 3.33209e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55016e+04 -2.67878e+03 -2.57671e+05 6.36624e+02 -1.43740e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56885e+04 -8.80516e+04 1.25693e+06 2.98077e+02 -4.05525e+02 Constr. rmsd 2.97764e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35390999 vol min/aver 0.348! load imb.: force 14.1% pme mesh/force 1.091 Step Time 35391000 70782.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27238e+03 2.44518e+04 1.80972e+04 2.14115e+02 3.46235e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55683e+04 -2.79739e+03 -2.57595e+05 6.46391e+02 -1.43680e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64120e+04 -8.72681e+04 1.25688e+06 3.01950e+02 3.44999e+01 Constr. rmsd 3.01250e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35391999 vol min/aver 0.348! load imb.: force 11.8% pme mesh/force 1.075 Step Time 35392000 70784.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57907e+03 2.44712e+04 1.79010e+04 1.86415e+02 3.42354e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55213e+04 -2.52456e+03 -2.58208e+05 6.21365e+02 -1.44029e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57630e+04 -8.82656e+04 1.25705e+06 2.98475e+02 -4.61084e+02 Constr. rmsd 3.01049e-06 DD step 35392999 vol min/aver 0.346 load imb.: force 15.3% pme mesh/force 1.052 Step Time 35393000 70786.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62045e+03 2.46748e+04 1.80415e+04 2.18689e+02 3.48803e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55469e+04 -2.40546e+03 -2.57510e+05 6.18354e+02 -1.42706e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57611e+04 -8.69453e+04 1.25704e+06 2.98466e+02 -5.87260e+01 Constr. rmsd 3.05072e-06 DD step 35393999 vol min/aver 0.352 load imb.: force 10.1% pme mesh/force 1.083 Step Time 35394000 70788.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32019e+03 2.41966e+04 1.81136e+04 2.15095e+02 3.53369e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55548e+04 -2.49400e+03 -2.58165e+05 5.93401e+02 -1.44132e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56213e+04 -8.85104e+04 1.25705e+06 2.97717e+02 -3.24059e+01 Constr. rmsd 3.04368e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35394999 vol min/aver 0.353! load imb.: force 11.6% pme mesh/force 1.120 Step Time 35395000 70790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54886e+03 2.43261e+04 1.80271e+04 1.82190e+02 3.40724e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55774e+04 -2.55737e+03 -2.58392e+05 6.62126e+02 -1.44218e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50914e+04 -8.91267e+04 1.25722e+06 2.94881e+02 1.56236e+02 Constr. rmsd 3.03445e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35395999 vol min/aver 0.355! load imb.: force 14.3% pme mesh/force 1.098 Step Time 35396000 70792.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58878e+03 2.44549e+04 1.81598e+04 1.86919e+02 3.33635e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.51283e+04 -3.10280e+03 -2.57136e+05 5.92529e+02 -1.43791e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53530e+04 -8.84383e+04 1.25731e+06 2.96281e+02 -4.05361e+02 Constr. rmsd 2.97210e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35396999 vol min/aver 0.347! load imb.: force 15.7% pme mesh/force 1.065 Step Time 35397000 70794.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53364e+03 2.43288e+04 1.82185e+04 1.84657e+02 3.41574e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.52062e+04 -1.70599e+03 -2.59532e+05 6.24492e+02 -1.44725e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53095e+04 -8.94160e+04 1.25721e+06 2.96048e+02 8.58829e+01 Constr. rmsd 3.03403e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35397999 vol min/aver 0.335! load imb.: force 9.8% pme mesh/force 1.133 Step Time 35398000 70796.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59156e+03 2.42382e+04 1.80825e+04 1.91867e+02 3.41468e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55013e+04 -2.86722e+03 -2.57961e+05 6.18572e+02 -1.44190e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52082e+04 -8.89814e+04 1.25711e+06 2.95506e+02 -5.67528e+02 Constr. rmsd 2.98745e-06 DD step 35398999 vol min/aver 0.323 load imb.: force 11.5% pme mesh/force 1.072 Step Time 35399000 70798.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25312e+03 2.40909e+04 1.80117e+04 2.02167e+02 3.57640e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55677e+04 -2.56171e+03 -2.57799e+05 6.39405e+02 -1.44019e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55980e+04 -8.84212e+04 1.25719e+06 2.97592e+02 1.92266e+02 Constr. rmsd 3.07780e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35399999 vol min/aver 0.323! load imb.: force 10.3% pme mesh/force 1.123 Step Time 35400000 70800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40086e+03 2.40940e+04 1.79481e+04 1.87505e+02 3.42573e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56020e+04 -2.27723e+03 -2.58371e+05 6.10039e+02 -1.44380e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51543e+04 -8.92259e+04 1.25729e+06 2.95217e+02 -1.15199e+02 Constr. rmsd 2.96999e-06 DD step 35400999 vol min/aver 0.334 load imb.: force 8.9% pme mesh/force 1.078 Step Time 35401000 70802.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47480e+03 2.43355e+04 1.79392e+04 1.57323e+02 3.44059e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56207e+04 -2.38387e+03 -2.58262e+05 6.28492e+02 -1.44050e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48648e+04 -8.91847e+04 1.25737e+06 2.93668e+02 -4.49997e+02 Constr. rmsd 3.07649e-06 DD step 35401999 vol min/aver 0.344 load imb.: force 9.9% pme mesh/force 1.099 Step Time 35402000 70804.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40956e+03 2.43615e+04 1.79450e+04 2.05017e+02 3.30956e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55431e+04 -2.36577e+03 -2.58307e+05 6.21396e+02 -1.44278e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45612e+04 -8.97166e+04 1.25744e+06 2.92043e+02 2.17514e+02 Constr. rmsd 3.07036e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35402999 vol min/aver 0.345! load imb.: force 9.4% pme mesh/force 1.090 Step Time 35403000 70806.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56842e+03 2.40739e+04 1.79930e+04 1.84303e+02 3.39957e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56749e+04 -2.38773e+03 -2.58108e+05 6.13008e+02 -1.43989e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54823e+04 -8.85067e+04 1.25737e+06 2.96973e+02 -2.83792e+02 Constr. rmsd 2.95281e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35403999 vol min/aver 0.340! load imb.: force 11.9% pme mesh/force 1.091 Step Time 35404000 70808.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40570e+03 2.46969e+04 1.82827e+04 2.24173e+02 3.50211e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56278e+04 -2.48180e+03 -2.57850e+05 6.08612e+02 -1.42984e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48744e+04 -8.81094e+04 1.25744e+06 2.93719e+02 3.03694e+02 Constr. rmsd 2.96591e-06 DD step 35404999 vol min/aver 0.340 load imb.: force 12.3% pme mesh/force 1.165 Step Time 35405000 70810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57280e+03 2.41902e+04 1.80100e+04 1.74453e+02 3.42842e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54543e+04 -2.88654e+03 -2.58103e+05 6.01880e+02 -1.44558e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48099e+04 -8.97476e+04 1.25744e+06 2.93374e+02 -4.28395e+01 Constr. rmsd 2.98684e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35405999 vol min/aver 0.344! load imb.: force 15.2% pme mesh/force 1.077 Step Time 35406000 70812.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44363e+03 2.43714e+04 1.80855e+04 1.97909e+02 3.39425e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55028e+04 -2.75352e+03 -2.57808e+05 6.57203e+02 -1.43909e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53803e+04 -8.85284e+04 1.25758e+06 2.96427e+02 -5.91662e+01 Constr. rmsd 3.07954e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35406999 vol min/aver 0.350! load imb.: force 9.7% pme mesh/force 1.094 Step Time 35407000 70814.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50149e+03 2.42268e+04 1.81511e+04 1.86335e+02 3.44260e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54431e+04 -2.53664e+03 -2.58274e+05 6.22489e+02 -1.44237e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55981e+04 -8.86388e+04 1.25759e+06 2.97593e+02 2.76995e+02 Constr. rmsd 2.99122e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35407999 vol min/aver 0.337! load imb.: force 17.7% pme mesh/force 1.024 Step Time 35408000 70816.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40778e+03 2.45625e+04 1.81080e+04 1.85745e+02 3.44653e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53303e+04 -2.42358e+03 -2.58548e+05 6.48657e+02 -1.44282e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48890e+04 -8.93926e+04 1.25759e+06 2.93798e+02 -2.54027e+02 Constr. rmsd 3.03492e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35408999 vol min/aver 0.352! load imb.: force 9.6% pme mesh/force 1.112 Step Time 35409000 70818.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61625e+03 2.47204e+04 1.82445e+04 1.55398e+02 3.45832e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53558e+04 -2.76351e+03 -2.57203e+05 6.37018e+02 -1.42779e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62441e+04 -8.65350e+04 1.25761e+06 3.01051e+02 -2.27174e+02 Constr. rmsd 3.07279e-06 DD step 35409999 vol min/aver 0.349 load imb.: force 13.7% pme mesh/force 1.099 Step Time 35410000 70820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42682e+03 2.45744e+04 1.79851e+04 1.94830e+02 3.47902e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54222e+04 -2.13081e+03 -2.58746e+05 5.59492e+02 -1.44235e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57931e+04 -8.84423e+04 1.25761e+06 2.98637e+02 5.69082e+02 Constr. rmsd 3.08210e-06 DD step 35410999 vol min/aver 0.333 load imb.: force 9.8% pme mesh/force 1.148 Step Time 35411000 70822.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50469e+03 2.43067e+04 1.81196e+04 1.57075e+02 3.35677e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55695e+04 -2.54297e+03 -2.58639e+05 6.38696e+02 -1.44529e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52230e+04 -8.93055e+04 1.25750e+06 2.95585e+02 -3.03453e+02 Constr. rmsd 3.04061e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35411999 vol min/aver 0.318! load imb.: force 9.3% pme mesh/force 1.110 Step Time 35412000 70824.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67572e+03 2.45565e+04 1.83014e+04 1.84678e+02 3.38578e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53128e+04 -2.36917e+03 -2.58281e+05 6.18237e+02 -1.43615e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51071e+04 -8.85084e+04 1.25767e+06 2.94965e+02 -7.75448e+01 Constr. rmsd 2.91681e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35412999 vol min/aver 0.331! load imb.: force 12.0% pme mesh/force 1.091 Step Time 35413000 70826.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50470e+03 2.40989e+04 1.81735e+04 1.37764e+02 3.61343e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55012e+04 -2.43643e+03 -2.58160e+05 5.94030e+02 -1.43973e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57482e+04 -8.82246e+04 1.25788e+06 2.98397e+02 7.20204e+01 Constr. rmsd 2.91065e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35413999 vol min/aver 0.324! load imb.: force 10.5% pme mesh/force 1.074 Step Time 35414000 70828.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55328e+03 2.43416e+04 1.81671e+04 1.66171e+02 3.47226e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.50887e+04 -2.60257e+03 -2.57739e+05 6.15444e+02 -1.43937e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53504e+04 -8.85866e+04 1.25788e+06 2.96267e+02 -2.75005e+02 Constr. rmsd 3.18177e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35414999 vol min/aver 0.309! load imb.: force 15.2% pme mesh/force 1.076 Step Time 35415000 70830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46100e+03 2.42083e+04 1.80735e+04 2.09996e+02 3.43558e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.51427e+04 -2.21272e+03 -2.57759e+05 6.21467e+02 -1.43819e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51655e+04 -8.86533e+04 1.25785e+06 2.95278e+02 1.14319e+02 Constr. rmsd 3.06941e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35415999 vol min/aver 0.332! load imb.: force 11.7% pme mesh/force 1.091 Step Time 35416000 70832.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31841e+03 2.40690e+04 1.79611e+04 1.78246e+02 3.41431e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.51717e+04 -2.34464e+03 -2.58276e+05 5.84558e+02 -1.44924e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53705e+04 -8.95531e+04 1.25788e+06 2.96375e+02 3.15720e+01 Constr. rmsd 2.98411e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 35416999 vol min/aver 0.315! load imb.: force 10.7% pme mesh/force 1.089 Step Time 35417000 70834.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56791e+03 2.44130e+04 1.80339e+04 1.76027e+02 3.42403e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53500e+04 -2.12904e+03 -2.58436e+05 6.28821e+02 -1.43971e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51738e+04 -8.87973e+04 1.25802e+06 2.95322e+02 -3.48191e+02 Constr. rmsd 3.09901e-06 DD step 35417999 vol min/aver 0.330 load imb.: force 10.7% pme mesh/force 1.077 Step Time 35418000 70836.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61232e+03 2.41077e+04 1.80902e+04 2.07011e+02 3.43637e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.52333e+04 -2.37590e+03 -2.57996e+05 6.62074e+02 -1.44023e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45364e+04 -8.94865e+04 1.25802e+06 2.91910e+02 -2.11959e+02 Constr. rmsd 3.01031e-06 DD step 35418999 vol min/aver 0.336 load imb.: force 13.4% pme mesh/force 1.088 Step Time 35419000 70838.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37270e+03 2.46711e+04 1.81619e+04 1.92163e+02 3.42067e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.52792e+04 -2.96398e+03 -2.57610e+05 6.30051e+02 -1.43847e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49177e+04 -8.89290e+04 1.25812e+06 2.93951e+02 -1.74479e+02 Constr. rmsd 3.08216e-06 DD step 35419999 vol min/aver 0.339 load imb.: force 11.4% pme mesh/force 1.081 Step Time 35420000 70840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53763e+03 2.44378e+04 1.81385e+04 1.62938e+02 3.36994e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.50528e+04 -2.36046e+03 -2.58318e+05 6.67719e+02 -1.44311e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46914e+04 -8.96195e+04 1.25817e+06 2.92740e+02 1.13143e+02 Constr. rmsd 2.99034e-06 DD step 35420999 vol min/aver 0.320 load imb.: force 11.4% pme mesh/force 1.084 Step Time 35421000 70842.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42537e+03 2.47399e+04 1.79395e+04 2.04525e+02 3.48092e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53653e+04 -1.96017e+03 -2.58562e+05 6.52503e+02 -1.43714e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46021e+04 -8.91121e+04 1.25830e+06 2.92262e+02 5.48107e+02 Constr. rmsd 3.07051e-06 DD step 35421999 vol min/aver 0.328 load imb.: force 9.8% pme mesh/force 1.088 Step Time 35422000 70844.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59568e+03 2.44531e+04 1.81347e+04 1.64084e+02 3.45119e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54644e+04 -3.00115e+03 -2.57966e+05 6.26421e+02 -1.44078e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54323e+04 -8.86456e+04 1.25827e+06 2.96705e+02 -4.09495e+02 Constr. rmsd 3.14475e-06 DD step 35422999 vol min/aver 0.350 load imb.: force 13.7% pme mesh/force 1.096 Step Time 35423000 70846.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64649e+03 2.44042e+04 1.78701e+04 1.92520e+02 3.47001e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55660e+04 -2.45207e+03 -2.58463e+05 5.84837e+02 -1.44181e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60126e+04 -8.81684e+04 1.25832e+06 2.99812e+02 -2.00966e+02 Constr. rmsd 3.03135e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35423999 vol min/aver 0.331! load imb.: force 12.0% pme mesh/force 1.073 Step Time 35424000 70848.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41305e+03 2.38787e+04 1.79772e+04 2.17300e+02 3.39549e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54418e+04 -3.03641e+03 -2.57631e+05 6.19050e+02 -1.44724e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55131e+04 -8.92114e+04 1.25817e+06 2.97138e+02 -3.30848e+02 Constr. rmsd 3.05615e-06 DD step 35424999 vol min/aver 0.338 load imb.: force 8.8% pme mesh/force 1.100 Step Time 35425000 70850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43795e+03 2.40719e+04 1.80410e+04 1.82324e+02 3.42320e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53660e+04 -2.56881e+03 -2.58217e+05 5.92429e+02 -1.44671e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54119e+04 -8.92593e+04 1.25821e+06 2.96596e+02 8.08712e+00 Constr. rmsd 2.99239e-06 DD step 35425999 vol min/aver 0.353 load imb.: force 9.6% pme mesh/force 1.059 Step Time 35426000 70852.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68846e+03 2.46379e+04 1.80138e+04 2.22567e+02 3.41839e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.52992e+04 -2.41727e+03 -2.58119e+05 6.16225e+02 -1.43640e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56765e+04 -8.79631e+04 1.25839e+06 2.98013e+02 1.46007e+02 Constr. rmsd 3.04350e-06 DD step 35426999 vol min/aver 0.350 load imb.: force 10.5% pme mesh/force 1.102 Step Time 35427000 70854.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56147e+03 2.42140e+04 1.79619e+04 1.97525e+02 3.48603e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54549e+04 -2.09408e+03 -2.58231e+05 6.05500e+02 -1.43844e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62250e+04 -8.76187e+04 1.25850e+06 3.00948e+02 -6.59721e+01 Constr. rmsd 2.98233e-06 DD step 35427999 vol min/aver 0.342 load imb.: force 11.2% pme mesh/force 1.094 Step Time 35428000 70856.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53478e+03 2.44553e+04 1.79903e+04 1.62038e+02 3.36314e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53894e+04 -2.45665e+03 -2.57866e+05 6.37005e+02 -1.43791e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54714e+04 -8.83195e+04 1.25851e+06 2.96915e+02 8.66476e+01 Constr. rmsd 3.09065e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35428999 vol min/aver 0.348! load imb.: force 11.0% pme mesh/force 1.087 Step Time 35429000 70858.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50612e+03 2.40017e+04 1.81934e+04 1.67735e+02 3.39011e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.50634e+04 -2.75622e+03 -2.57997e+05 6.00983e+02 -1.44829e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47989e+04 -9.00303e+04 1.25845e+06 2.93315e+02 -4.29409e+01 Constr. rmsd 3.08567e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35429999 vol min/aver 0.323! load imb.: force 11.7% pme mesh/force 1.064 Step Time 35430000 70860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51287e+03 2.41270e+04 1.82264e+04 1.95747e+02 3.44127e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.51729e+04 -2.42112e+03 -2.58197e+05 6.24347e+02 -1.44318e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54493e+04 -8.88685e+04 1.25844e+06 2.96796e+02 -1.69891e+02 Constr. rmsd 3.03023e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35430999 vol min/aver 0.328! load imb.: force 11.5% pme mesh/force 1.068 Step Time 35431000 70862.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45193e+03 2.40676e+04 1.82308e+04 2.16192e+02 3.47375e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.51492e+04 -2.56773e+03 -2.58314e+05 6.35452e+02 -1.44657e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55178e+04 -8.91394e+04 1.25853e+06 2.97163e+02 4.58530e+02 Constr. rmsd 3.10528e-06 DD step 35431999 vol min/aver 0.328 load imb.: force 9.8% pme mesh/force 1.066 Step Time 35432000 70864.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61715e+03 2.44897e+04 1.82425e+04 1.86918e+02 3.44496e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.51015e+04 -3.26970e+03 -2.57130e+05 5.80270e+02 -1.43736e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53825e+04 -8.83537e+04 1.25863e+06 2.96439e+02 2.22023e+02 Constr. rmsd 3.00501e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35432999 vol min/aver 0.347! load imb.: force 11.9% pme mesh/force 1.131 Step Time 35433000 70866.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50831e+03 2.42856e+04 1.83175e+04 2.16835e+02 3.50394e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54046e+04 -2.54090e+03 -2.58034e+05 5.85900e+02 -1.43752e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53903e+04 -8.83620e+04 1.25859e+06 2.96481e+02 6.64131e+00 Constr. rmsd 3.05248e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35433999 vol min/aver 0.347! load imb.: force 11.5% pme mesh/force 1.095 Step Time 35434000 70868.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44670e+03 2.39961e+04 1.82035e+04 1.64443e+02 3.43925e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.52304e+04 -2.13971e+03 -2.58887e+05 7.19672e+02 -1.44826e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53678e+04 -8.94584e+04 1.25870e+06 2.96360e+02 3.97510e+02 Constr. rmsd 2.96768e-06 DD step 35434999 vol min/aver 0.346 load imb.: force 10.2% pme mesh/force 1.036 Step Time 35435000 70870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63459e+03 2.44737e+04 1.82706e+04 1.91927e+02 3.37674e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53518e+04 -2.56716e+03 -2.58910e+05 6.25975e+02 -1.44552e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51254e+04 -8.94266e+04 1.25881e+06 2.95063e+02 -2.87716e+02 Constr. rmsd 2.87540e-06 DD step 35435999 vol min/aver 0.338 load imb.: force 8.6% pme mesh/force 1.055 Step Time 35436000 70872.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49045e+03 2.46592e+04 1.80381e+04 1.44448e+02 3.50779e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53495e+04 -2.09219e+03 -2.58596e+05 7.34753e+02 -1.43764e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57804e+04 -8.79834e+04 1.25879e+06 2.98569e+02 9.11782e+01 Constr. rmsd 2.93511e-06 DD step 35436999 vol min/aver 0.331 load imb.: force 11.7% pme mesh/force 1.099 Step Time 35437000 70874.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63183e+03 2.46645e+04 1.81364e+04 2.16293e+02 3.31926e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.50984e+04 -1.57935e+03 -2.58485e+05 6.08604e+02 -1.43389e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56072e+04 -8.77822e+04 1.25883e+06 2.97641e+02 -3.54976e+02 Constr. rmsd 2.98110e-06 DD step 35437999 vol min/aver 0.334 load imb.: force 12.6% pme mesh/force 1.077 Step Time 35438000 70876.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50629e+03 2.44375e+04 1.81687e+04 2.07707e+02 3.51766e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53002e+04 -2.86250e+03 -2.57084e+05 6.05800e+02 -1.43202e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56005e+04 -8.76020e+04 1.25878e+06 2.97606e+02 6.29421e+01 Constr. rmsd 2.99906e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 35438999 vol min/aver 0.344! load imb.: force 13.0% pme mesh/force 1.046 Step Time 35439000 70878.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56545e+03 2.46961e+04 1.82998e+04 1.67708e+02 3.39046e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.50580e+04 -3.18644e+03 -2.56591e+05 6.27929e+02 -1.42972e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52830e+04 -8.76885e+04 1.25892e+06 2.95906e+02 -2.75329e+02 Constr. rmsd 2.91305e-06 DD step 35439999 vol min/aver 0.337 load imb.: force 10.5% pme mesh/force 1.079 Step Time 35440000 70880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68329e+03 2.42276e+04 1.82377e+04 2.22573e+02 3.30060e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.50178e+04 -2.57584e+03 -2.58471e+05 6.43768e+02 -1.44714e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57107e+04 -8.90029e+04 1.25894e+06 2.98196e+02 -6.52734e+02 Constr. rmsd 3.02373e-06 DD step 35440999 vol min/aver 0.318 load imb.: force 11.4% pme mesh/force 1.078 Step Time 35441000 70882.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63586e+03 2.39257e+04 1.81212e+04 1.96205e+02 3.44095e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.52535e+04 -2.54723e+03 -2.58009e+05 5.78420e+02 -1.44404e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52192e+04 -8.91851e+04 1.25911e+06 2.95565e+02 1.39248e+02 Constr. rmsd 3.03087e-06 DD step 35441999 vol min/aver 0.345 load imb.: force 11.6% pme mesh/force 1.086 Step Time 35442000 70884.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27861e+03 2.42511e+04 1.80439e+04 1.92923e+02 3.44134e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.49545e+04 -2.62985e+03 -2.57750e+05 5.94077e+02 -1.44624e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53389e+04 -8.92849e+04 1.25901e+06 2.96206e+02 1.49478e+02 Constr. rmsd 2.91636e-06 DD step 35442999 vol min/aver 0.358 load imb.: force 9.7% pme mesh/force 1.063 Step Time 35443000 70886.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41227e+03 2.42677e+04 1.82189e+04 1.79130e+02 3.39177e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.51966e+04 -1.81181e+03 -2.58830e+05 6.29657e+02 -1.44345e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53999e+04 -8.89453e+04 1.25915e+06 2.96532e+02 4.41743e+02 Constr. rmsd 3.04908e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35443999 vol min/aver 0.352! load imb.: force 10.7% pme mesh/force 1.070 Step Time 35444000 70888.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58854e+03 2.46124e+04 1.79040e+04 2.03334e+02 3.43009e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.51621e+04 -2.37501e+03 -2.58189e+05 6.30328e+02 -1.44034e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56234e+04 -8.84103e+04 1.25924e+06 2.97728e+02 5.06306e+02 Constr. rmsd 2.97202e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35444999 vol min/aver 0.355! load imb.: force 9.5% pme mesh/force 1.059 Step Time 35445000 70890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69532e+03 2.43815e+04 1.80217e+04 1.69865e+02 3.44483e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.52472e+04 -2.60824e+03 -2.57761e+05 5.95705e+02 -1.43813e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47981e+04 -8.90146e+04 1.25919e+06 2.93311e+02 -1.59637e+02 Constr. rmsd 2.99208e-06 DD step 35445999 vol min/aver 0.341 load imb.: force 9.6% pme mesh/force 1.056 Step Time 35446000 70892.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57670e+03 2.44593e+04 1.80071e+04 1.93021e+02 3.40722e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.49263e+04 -2.29500e+03 -2.58123e+05 5.95063e+02 -1.44253e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54497e+04 -8.88037e+04 1.25913e+06 2.96799e+02 -1.82367e+02 Constr. rmsd 3.04797e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 35446999 vol min/aver 0.334! load imb.: force 11.6% pme mesh/force 1.094 Step Time 35447000 70894.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36257e+03 2.47405e+04 1.82061e+04 1.77172e+02 3.49783e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.50393e+04 -2.63670e+03 -2.57665e+05 6.11441e+02 -1.43667e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60866e+04 -8.75802e+04 1.25914e+06 3.00207e+02 -5.02603e+01 Constr. rmsd 3.07327e-06 DD step 35447999 vol min/aver 0.343 load imb.: force 8.0% pme mesh/force 1.095 Step Time 35448000 70896.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54585e+03 2.39369e+04 1.81157e+04 1.88000e+02 3.33253e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.52635e+04 -2.68441e+03 -2.58033e+05 6.01930e+02 -1.44733e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49551e+04 -8.97777e+04 1.25906e+06 2.94151e+02 -5.28264e+02 Constr. rmsd 2.80548e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35448999 vol min/aver 0.329! load imb.: force 11.2% pme mesh/force 1.055 Step Time 35449000 70898.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48612e+03 2.43709e+04 1.80076e+04 2.18420e+02 3.42910e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.52473e+04 -2.82704e+03 -2.57776e+05 6.15692e+02 -1.44228e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52425e+04 -8.89856e+04 1.25935e+06 2.95689e+02 -3.36495e+02 Constr. rmsd 3.02734e-06 DD step 35449999 vol min/aver 0.336 load imb.: force 12.6% pme mesh/force 1.077 Step Time 35450000 70900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47462e+03 2.44143e+04 1.81234e+04 2.01080e+02 3.45062e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53583e+04 -1.58790e+03 -2.58953e+05 6.28357e+02 -1.43890e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56653e+04 -8.82249e+04 1.25928e+06 2.97953e+02 -2.02977e+02 Constr. rmsd 2.89281e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35450999 vol min/aver 0.349! load imb.: force 10.5% pme mesh/force 1.079 Step Time 35451000 70902.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43177e+03 2.45153e+04 1.80298e+04 1.99844e+02 3.40446e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53151e+04 -2.33020e+03 -2.58642e+05 6.04396e+02 -1.44471e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46319e+04 -8.98395e+04 1.25925e+06 2.92421e+02 -6.06653e+02 Constr. rmsd 3.00884e-06 DD step 35451999 vol min/aver 0.333 load imb.: force 11.2% pme mesh/force 1.136 Step Time 35452000 70904.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41511e+03 2.46892e+04 1.81086e+04 1.61726e+02 3.52122e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.52909e+04 -2.53397e+03 -2.58247e+05 6.24647e+02 -1.43970e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56108e+04 -8.83590e+04 1.25933e+06 2.97661e+02 2.21782e+02 Constr. rmsd 2.97537e-06 DD step 35452999 vol min/aver 0.325 load imb.: force 11.2% pme mesh/force 1.080 Step Time 35453000 70906.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63691e+03 2.43177e+04 1.80451e+04 2.47372e+02 3.44827e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54037e+04 -2.56093e+03 -2.57975e+05 6.23319e+02 -1.43814e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57715e+04 -8.80423e+04 1.25955e+06 2.98521e+02 -1.42958e+02 Constr. rmsd 3.12833e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 35453999 vol min/aver 0.339! load imb.: force 10.8% pme mesh/force 1.085 Step Time 35454000 70908.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50175e+03 2.41964e+04 1.81878e+04 1.78034e+02 3.47207e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53269e+04 -2.32224e+03 -2.58725e+05 6.12242e+02 -1.44572e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56232e+04 -8.89492e+04 1.25955e+06 2.97728e+02 -5.86652e+01 Constr. rmsd 3.03933e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 35454999 vol min/aver 0.346! load imb.: force 9.8% pme mesh/force 1.130 Step Time 35455000 70910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55251e+03 2.43763e+04 1.82064e+04 1.73946e+02 3.38747e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.52860e+04 -1.83863e+03 -2.58800e+05 6.11090e+02 -1.44045e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52737e+04 -8.87716e+04 1.25956e+06 2.95857e+02 -1.05847e+02 Constr. rmsd 3.04913e-06 DD step 35455999 vol min/aver 0.352 load imb.: force 10.5% pme mesh/force 1.067 Step Time 35456000 70912.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67961e+03 2.43235e+04 1.82419e+04 1.56598e+02 3.41061e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.51881e+04 -2.33822e+03 -2.58573e+05 5.69558e+02 -1.44341e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50243e+04 -8.93168e+04 1.25966e+06 2.94522e+02 -4.46046e+02 Constr. rmsd 2.97331e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35456999 vol min/aver 0.349! load imb.: force 9.7% pme mesh/force 1.086 Step Time 35457000 70914.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55520e+03 2.41006e+04 1.80721e+04 1.56020e+02 3.41603e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53585e+04 -1.99264e+03 -2.59345e+05 6.33559e+02 -1.45046e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49742e+04 -9.00717e+04 1.25970e+06 2.94253e+02 4.06506e+02 Constr. rmsd 3.11867e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35457999 vol min/aver 0.342! load imb.: force 10.9% pme mesh/force 1.153 Step Time 35458000 70916.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43988e+03 2.41156e+04 1.82341e+04 2.10273e+02 3.51851e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54831e+04 -2.00799e+03 -2.59607e+05 6.03145e+02 -1.45010e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45125e+04 -9.04979e+04 1.25973e+06 2.91782e+02 3.79799e+01 Constr. rmsd 2.89761e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 35458999 vol min/aver 0.328! load imb.: force 10.3% pme mesh/force 1.081 Step Time 35459000 70918.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44528e+03 2.42513e+04 1.80535e+04 1.74337e+02 3.45791e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54186e+04 -2.69248e+03 -2.58321e+05 5.85343e+02 -1.44627e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41291e+04 -9.04980e+04 1.25994e+06 2.89730e+02 -8.13895e+01 Constr. rmsd 2.87009e-06 DD step 35459999 vol min/aver 0.341 load imb.: force 10.8% pme mesh/force 1.106 Step Time 35460000 70920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26407e+03 2.44560e+04 1.81302e+04 2.13730e+02 3.35009e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.52688e+04 -2.24461e+03 -2.59185e+05 5.71578e+02 -1.45175e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47233e+04 -9.04515e+04 1.25992e+06 2.92910e+02 -2.45649e+02 Constr. rmsd 2.96845e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35460999 vol min/aver 0.341! load imb.: force 12.4% pme mesh/force 1.099 Step Time 35461000 70922.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42426e+03 2.42727e+04 1.80880e+04 1.76275e+02 3.52134e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56768e+04 -2.48784e+03 -2.58229e+05 6.14786e+02 -1.43943e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49748e+04 -8.89681e+04 1.25983e+06 2.94257e+02 1.80282e+02 Constr. rmsd 3.12909e-06 DD step 35461999 vol min/aver 0.324 load imb.: force 11.3% pme mesh/force 1.091 Step Time 35462000 70924.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44339e+03 2.42688e+04 1.81205e+04 2.22696e+02 3.50389e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56005e+04 -1.97050e+03 -2.59562e+05 6.01126e+02 -1.44772e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50128e+04 -8.97592e+04 1.25985e+06 2.94460e+02 -2.60760e+02 Constr. rmsd 2.82522e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35462999 vol min/aver 0.340! load imb.: force 8.7% pme mesh/force 1.063 Step Time 35463000 70926.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47371e+03 2.41065e+04 1.81114e+04 2.03309e+02 3.48810e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58929e+04 -2.70241e+03 -2.58208e+05 6.47576e+02 -1.43987e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48397e+04 -8.91469e+04 1.25991e+06 2.93534e+02 -2.10538e+02 Constr. rmsd 2.89573e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35463999 vol min/aver 0.314! load imb.: force 10.8% pme mesh/force 1.074 Step Time 35464000 70928.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.78443e+03 2.44400e+04 1.80905e+04 1.76933e+02 3.51093e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54207e+04 -2.56695e+03 -2.58292e+05 5.67744e+02 -1.43868e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58430e+04 -8.80247e+04 1.25993e+06 2.98904e+02 -2.43676e+02 Constr. rmsd 2.99204e-06 DD step 35464999 vol min/aver 0.318 load imb.: force 10.7% pme mesh/force 1.079 Step Time 35465000 70930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52089e+03 2.39205e+04 1.80275e+04 2.25174e+02 3.35854e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54201e+04 -1.63661e+03 -2.59817e+05 5.81463e+02 -1.45400e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52074e+04 -9.01923e+04 1.25995e+06 2.95502e+02 1.05127e+02 Constr. rmsd 2.84828e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35465999 vol min/aver 0.319! load imb.: force 13.4% pme mesh/force 1.092 Step Time 35466000 70932.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65857e+03 2.43423e+04 1.80487e+04 1.82613e+02 3.51160e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55381e+04 -2.74003e+03 -2.57544e+05 6.24220e+02 -1.43378e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48690e+04 -8.85093e+04 1.25989e+06 2.93691e+02 4.81804e+01 Constr. rmsd 3.06433e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35466999 vol min/aver 0.319! load imb.: force 11.2% pme mesh/force 1.080 Step Time 35467000 70934.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56002e+03 2.46143e+04 1.81563e+04 1.79043e+02 3.44404e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55394e+04 -2.16683e+03 -2.58481e+05 6.24227e+02 -1.43530e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56883e+04 -8.78419e+04 1.25995e+06 2.98076e+02 1.73258e+02 Constr. rmsd 3.17334e-06 DD step 35467999 vol min/aver 0.320 load imb.: force 10.2% pme mesh/force 1.100 Step Time 35468000 70936.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36397e+03 2.44375e+04 1.79806e+04 1.96630e+02 3.33576e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.52940e+04 -2.32115e+03 -2.58118e+05 5.80836e+02 -1.44250e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51017e+04 -8.91480e+04 1.26006e+06 2.94936e+02 -8.32908e+01 Constr. rmsd 2.91209e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35468999 vol min/aver 0.327! load imb.: force 10.0% pme mesh/force 1.130 Step Time 35469000 70938.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43310e+03 2.40161e+04 1.82989e+04 1.62497e+02 3.37560e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54468e+04 -2.38205e+03 -2.58202e+05 5.95586e+02 -1.44255e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48343e+04 -8.94212e+04 1.26018e+06 2.93504e+02 -4.36130e+01 Constr. rmsd 2.96432e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35469999 vol min/aver 0.345! load imb.: force 10.9% pme mesh/force 1.068 Step Time 35470000 70940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43334e+03 2.42793e+04 1.79526e+04 1.68642e+02 3.45852e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54377e+04 -2.63073e+03 -2.57935e+05 5.98875e+02 -1.44237e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52621e+04 -8.89749e+04 1.26012e+06 2.95795e+02 -9.41755e+01 Constr. rmsd 2.98588e-06 DD step 35470999 vol min/aver 0.341 load imb.: force 10.7% pme mesh/force 1.078 Step Time 35471000 70942.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41119e+03 2.42894e+04 1.80700e+04 1.60888e+02 3.51362e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.52175e+04 -2.01879e+03 -2.59032e+05 6.21920e+02 -1.44766e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47033e+04 -9.00630e+04 1.26024e+06 2.92803e+02 2.01453e+02 Constr. rmsd 3.04354e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35471999 vol min/aver 0.346! load imb.: force 8.0% pme mesh/force 1.085 Step Time 35472000 70944.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47264e+03 2.39827e+04 1.81161e+04 1.52197e+02 3.39446e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.51392e+04 -2.64103e+03 -2.57807e+05 6.63587e+02 -1.44527e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43094e+04 -9.02176e+04 1.26020e+06 2.90695e+02 2.85555e+02 Constr. rmsd 2.97576e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35472999 vol min/aver 0.325! load imb.: force 16.4% pme mesh/force 1.057 Step Time 35473000 70946.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57139e+03 2.39936e+04 1.81344e+04 2.00076e+02 3.31962e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53829e+04 -2.46949e+03 -2.58902e+05 6.00327e+02 -1.45169e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53213e+04 -8.98480e+04 1.26046e+06 2.96111e+02 -5.23947e+02 Constr. rmsd 2.99442e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35473999 vol min/aver 0.340! load imb.: force 12.6% pme mesh/force 1.078 Step Time 35474000 70948.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41498e+03 2.41960e+04 1.82633e+04 1.87775e+02 3.42881e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.51827e+04 -2.46820e+03 -2.58816e+05 5.98026e+02 -1.45013e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51152e+04 -8.98978e+04 1.26045e+06 2.95008e+02 8.89739e+01 Constr. rmsd 2.99734e-06 DD step 35474999 vol min/aver 0.326 load imb.: force 15.2% pme mesh/force 1.039 Step Time 35475000 70950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44407e+03 2.42456e+04 1.80832e+04 1.77350e+02 3.45720e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.52827e+04 -2.11275e+03 -2.58264e+05 5.67740e+02 -1.44119e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55767e+04 -8.85419e+04 1.26053e+06 2.97478e+02 3.11836e+02 Constr. rmsd 2.99425e-06 DD step 35475999 vol min/aver 0.322 load imb.: force 12.7% pme mesh/force 1.063 Step Time 35476000 70952.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52860e+03 2.46895e+04 1.82238e+04 1.74061e+02 3.43224e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.50412e+04 -2.65586e+03 -2.57243e+05 6.10416e+02 -1.43199e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53020e+04 -8.78970e+04 1.26043e+06 2.96008e+02 -2.45470e+02 Constr. rmsd 3.00218e-06 DD step 35476999 vol min/aver 0.330 load imb.: force 9.5% pme mesh/force 1.084 Step Time 35477000 70954.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37353e+03 2.42654e+04 1.81657e+04 1.42433e+02 3.53552e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.50058e+04 -2.99172e+03 -2.57187e+05 6.49215e+02 -1.44041e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54601e+04 -8.85807e+04 1.26032e+06 2.96854e+02 3.62296e+02 Constr. rmsd 3.06825e-06 DD step 35477999 vol min/aver 0.324 load imb.: force 7.5% pme mesh/force 1.086 Step Time 35478000 70956.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67401e+03 2.43913e+04 1.83808e+04 2.01923e+02 3.49218e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.51270e+04 -2.23326e+03 -2.57880e+05 6.17003e+02 -1.43229e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59440e+04 -8.72850e+04 1.26036e+06 2.99445e+02 7.75825e+00 Constr. rmsd 3.03616e-06 DD step 35478999 vol min/aver 0.333 load imb.: force 7.8% pme mesh/force 1.091 Step Time 35479000 70958.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68268e+03 2.43603e+04 1.83024e+04 1.65174e+02 3.37058e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.51604e+04 -2.01212e+03 -2.58009e+05 6.09662e+02 -1.43370e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50758e+04 -8.82939e+04 1.26038e+06 2.94797e+02 -8.05083e+01 Constr. rmsd 2.92230e-06 DD step 35479999 vol min/aver 0.319 load imb.: force 9.3% pme mesh/force 1.088 Step Time 35480000 70960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46779e+03 2.39240e+04 1.81115e+04 2.22074e+02 3.49457e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53539e+04 -1.60964e+03 -2.59008e+05 6.09225e+02 -1.44435e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54781e+04 -8.89565e+04 1.26028e+06 2.96951e+02 1.57805e+02 Constr. rmsd 3.07365e-06 DD step 35480999 vol min/aver 0.296 load imb.: force 12.4% pme mesh/force 1.049 Step Time 35481000 70962.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29220e+03 2.43274e+04 1.81523e+04 1.50700e+02 3.47095e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.52113e+04 -2.05897e+03 -2.58586e+05 6.24842e+02 -1.44415e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54639e+04 -8.89514e+04 1.26019e+06 2.96875e+02 -4.23654e+01 Constr. rmsd 2.98250e-06 DD step 35481999 vol min/aver 0.339 load imb.: force 11.8% pme mesh/force 1.042 Step Time 35482000 70964.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39959e+03 2.43452e+04 1.83169e+04 1.57189e+02 3.35829e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.51074e+04 -2.62395e+03 -2.58262e+05 6.66132e+02 -1.44536e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46936e+04 -8.98420e+04 1.26024e+06 2.92752e+02 -5.25685e+02 Constr. rmsd 3.08496e-06 DD step 35482999 vol min/aver 0.337 load imb.: force 12.0% pme mesh/force 1.096 Step Time 35483000 70966.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53718e+03 2.45435e+04 1.82330e+04 2.12579e+02 3.44566e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54246e+04 -2.41451e+03 -2.58585e+05 6.37166e+02 -1.43966e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57930e+04 -8.81731e+04 1.26034e+06 2.98636e+02 -3.43166e+02 Constr. rmsd 2.94937e-06 DD step 35483999 vol min/aver 0.318 load imb.: force 15.4% pme mesh/force 1.069 Step Time 35484000 70968.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52484e+03 2.41072e+04 1.80532e+04 1.74571e+02 3.45380e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.52063e+04 -2.68695e+03 -2.57687e+05 6.44291e+02 -1.44210e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56796e+04 -8.85305e+04 1.26049e+06 2.98029e+02 1.17649e+02 Constr. rmsd 3.04679e-06 DD step 35484999 vol min/aver 0.338 load imb.: force 9.8% pme mesh/force 1.095 Step Time 35485000 70970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39713e+03 2.39988e+04 1.79661e+04 1.63671e+02 3.48874e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54754e+04 -1.75197e+03 -2.59156e+05 6.30248e+02 -1.44788e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48544e+04 -8.99332e+04 1.26060e+06 2.93612e+02 6.11928e+02 Constr. rmsd 2.93392e-06 DD step 35485999 vol min/aver 0.332 load imb.: force 13.4% pme mesh/force 1.093 Step Time 35486000 70972.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57196e+03 2.40704e+04 1.82137e+04 2.01947e+02 3.41091e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54476e+04 -2.43754e+03 -2.58272e+05 5.95795e+02 -1.44197e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61681e+04 -8.80287e+04 1.26058e+06 3.00644e+02 -9.43335e+00 Constr. rmsd 3.06606e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35486999 vol min/aver 0.323! load imb.: force 8.8% pme mesh/force 1.091 Step Time 35487000 70974.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35434e+03 2.37941e+04 1.83175e+04 1.50149e+02 3.51316e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.52529e+04 -2.02509e+03 -2.58314e+05 6.20126e+02 -1.44336e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51035e+04 -8.92330e+04 1.26045e+06 2.94946e+02 1.27585e+01 Constr. rmsd 2.93168e-06 DD step 35487999 vol min/aver 0.340 load imb.: force 11.7% pme mesh/force 1.106 Step Time 35488000 70976.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63701e+03 2.42541e+04 1.81288e+04 1.94959e+02 3.46492e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54718e+04 -2.07337e+03 -2.58462e+05 6.37393e+02 -1.43746e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54083e+04 -8.83377e+04 1.26056e+06 2.96577e+02 -1.22460e+01 Constr. rmsd 2.90542e-06 DD step 35488999 vol min/aver 0.333 load imb.: force 9.4% pme mesh/force 1.086 Step Time 35489000 70978.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60813e+03 2.40679e+04 1.80572e+04 1.96879e+02 3.39663e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53424e+04 -2.83840e+03 -2.57311e+05 6.26826e+02 -1.43854e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52239e+04 -8.86296e+04 1.26048e+06 2.95590e+02 -4.98319e+02 Constr. rmsd 2.95760e-06 DD step 35489999 vol min/aver 0.312 load imb.: force 9.7% pme mesh/force 1.094 Step Time 35490000 70980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34344e+03 2.41026e+04 1.82082e+04 1.98289e+02 3.42541e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55733e+04 -2.42055e+03 -2.58971e+05 6.53908e+02 -1.44887e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48283e+04 -9.00585e+04 1.26062e+06 2.93473e+02 -2.64305e+02 Constr. rmsd 2.97533e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35490999 vol min/aver 0.331! load imb.: force 11.9% pme mesh/force 1.089 Step Time 35491000 70982.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47678e+03 2.42084e+04 1.81478e+04 1.80910e+02 3.49835e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55136e+04 -2.60350e+03 -2.58242e+05 6.25465e+02 -1.44194e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51388e+04 -8.90554e+04 1.26077e+06 2.95135e+02 -2.73791e+02 Constr. rmsd 3.00088e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35491999 vol min/aver 0.334! load imb.: force 13.8% pme mesh/force 1.079 Step Time 35492000 70984.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53817e+03 2.41058e+04 1.82791e+04 1.60160e+02 3.50638e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55955e+04 -1.79538e+03 -2.58651e+05 5.88730e+02 -1.43673e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57135e+04 -8.79593e+04 1.26073e+06 2.98211e+02 7.88342e+01 Constr. rmsd 3.06573e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35492999 vol min/aver 0.350! load imb.: force 10.5% pme mesh/force 1.118 Step Time 35493000 70986.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55935e+03 2.44788e+04 1.82753e+04 2.24941e+02 3.47217e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54959e+04 -2.06715e+03 -2.58172e+05 6.14232e+02 -1.43119e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52785e+04 -8.78400e+04 1.26083e+06 2.95882e+02 4.99953e+02 Constr. rmsd 2.92559e-06 DD step 35493999 vol min/aver 0.348 load imb.: force 10.7% pme mesh/force 1.056 Step Time 35494000 70988.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34758e+03 2.43849e+04 1.81497e+04 1.56145e+02 3.39584e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55893e+04 -2.58443e+03 -2.58565e+05 6.55634e+02 -1.44470e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54615e+04 -8.90086e+04 1.26082e+06 2.96862e+02 -1.05712e+02 Constr. rmsd 3.04421e-06 DD step 35494999 vol min/aver 0.341 load imb.: force 12.8% pme mesh/force 1.054 Step Time 35495000 70990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44745e+03 2.44157e+04 1.81275e+04 1.66717e+02 3.42977e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54069e+04 -2.48842e+03 -2.58181e+05 6.17360e+02 -1.44058e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54504e+04 -8.86080e+04 1.26098e+06 2.96802e+02 -1.87691e+02 Constr. rmsd 2.86101e-06 DD step 35495999 vol min/aver 0.310 load imb.: force 12.5% pme mesh/force 1.053 Step Time 35496000 70992.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.77515e+03 2.44039e+04 1.81998e+04 1.87401e+02 3.55266e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56043e+04 -2.57651e+03 -2.58143e+05 6.33938e+02 -1.43363e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56354e+04 -8.77272e+04 1.26098e+06 2.97792e+02 -1.77308e+02 Constr. rmsd 3.02783e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35496999 vol min/aver 0.306! load imb.: force 10.3% pme mesh/force 1.051 Step Time 35497000 70994.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72516e+03 2.41627e+04 1.81972e+04 1.95393e+02 3.42238e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56138e+04 -2.41603e+03 -2.58588e+05 6.23238e+02 -1.44064e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54424e+04 -8.86217e+04 1.26087e+06 2.96760e+02 -5.59597e+02 Constr. rmsd 2.98918e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35497999 vol min/aver 0.312! load imb.: force 9.5% pme mesh/force 1.068 Step Time 35498000 70996.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61102e+03 2.45927e+04 1.83340e+04 1.61274e+02 3.49246e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53710e+04 -2.85490e+03 -2.57368e+05 6.19338e+02 -1.43041e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60191e+04 -8.70218e+04 1.26100e+06 2.99846e+02 -1.43483e+02 Constr. rmsd 3.17003e-06 DD step 35498999 vol min/aver 0.328 load imb.: force 11.1% pme mesh/force 1.063 Step Time 35499000 70998.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51385e+03 2.41572e+04 1.82714e+04 1.74720e+02 3.39022e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54596e+04 -2.52493e+03 -2.57639e+05 6.23060e+02 -1.43574e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53263e+04 -8.82476e+04 1.26097e+06 2.96138e+02 -6.24303e+02 Constr. rmsd 2.99165e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35499999 vol min/aver 0.332! load imb.: force 10.4% pme mesh/force 1.050 Step Time 35500000 71000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40232e+03 2.42903e+04 1.81954e+04 1.83254e+02 3.53170e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55151e+04 -2.13030e+03 -2.58063e+05 6.13589e+02 -1.43462e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54747e+04 -8.79874e+04 1.26117e+06 2.96933e+02 -1.54138e+01 Constr. rmsd 3.01204e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35500999 vol min/aver 0.322! load imb.: force 9.3% pme mesh/force 1.075 Step Time 35501000 71002.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48564e+03 2.45330e+04 1.81499e+04 1.72891e+02 3.35969e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56568e+04 -2.69231e+03 -2.58659e+05 6.48962e+02 -1.44344e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56251e+04 -8.87193e+04 1.26120e+06 2.97738e+02 -1.44883e+02 Constr. rmsd 3.06643e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35501999 vol min/aver 0.332! load imb.: force 9.8% pme mesh/force 1.069 Step Time 35502000 71004.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33874e+03 2.42279e+04 1.81388e+04 1.77739e+02 3.49998e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57488e+04 -2.87828e+03 -2.58316e+05 5.71851e+02 -1.44490e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60741e+04 -8.84160e+04 1.26117e+06 3.00141e+02 -3.20786e+02 Constr. rmsd 3.02100e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35502999 vol min/aver 0.338! load imb.: force 11.3% pme mesh/force 1.089 Step Time 35503000 71006.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33095e+03 2.41887e+04 1.80274e+04 1.86938e+02 3.36523e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57308e+04 -2.07290e+03 -2.58586e+05 6.41130e+02 -1.44187e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49209e+04 -8.92665e+04 1.26116e+06 2.93968e+02 -4.12228e+01 Constr. rmsd 2.92857e-06 DD step 35503999 vol min/aver 0.332 load imb.: force 8.8% pme mesh/force 1.113 Step Time 35504000 71008.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59242e+03 2.42917e+04 1.79585e+04 2.30560e+02 3.52933e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59777e+04 -2.19981e+03 -2.58590e+05 5.63988e+02 -1.43646e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57780e+04 -8.78675e+04 1.26127e+06 2.98556e+02 3.21576e+02 Constr. rmsd 2.92987e-06 DD step 35504999 vol min/aver 0.311 load imb.: force 11.1% pme mesh/force 1.086 Step Time 35505000 71010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44601e+03 2.44893e+04 1.82247e+04 2.22561e+02 3.48316e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55884e+04 -1.98952e+03 -2.58613e+05 6.37096e+02 -1.43511e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50346e+04 -8.84766e+04 1.26130e+06 2.94577e+02 6.19772e+01 Constr. rmsd 3.02740e-06 DD step 35505999 vol min/aver 0.315 load imb.: force 12.1% pme mesh/force 1.056 Step Time 35506000 71012.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37944e+03 2.40350e+04 1.80643e+04 1.97200e+02 3.39438e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57459e+04 -2.41844e+03 -2.58959e+05 5.92668e+02 -1.44968e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53605e+04 -8.96078e+04 1.26136e+06 2.96321e+02 -1.31126e+01 Constr. rmsd 3.07418e-06 DD step 35506999 vol min/aver 0.331 load imb.: force 10.8% pme mesh/force 1.053 Step Time 35507000 71014.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60092e+03 2.43570e+04 1.82841e+04 2.20728e+02 3.48240e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54877e+04 -2.65981e+03 -2.57652e+05 6.32595e+02 -1.43246e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55574e+04 -8.76884e+04 1.26143e+06 2.97375e+02 -1.58952e+01 Constr. rmsd 2.91469e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 35507999 vol min/aver 0.317! load imb.: force 10.1% pme mesh/force 1.077 Step Time 35508000 71016.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56746e+03 2.48348e+04 1.83833e+04 2.33484e+02 3.40341e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54216e+04 -2.59911e+03 -2.57308e+05 6.06825e+02 -1.42456e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53482e+04 -8.71082e+04 1.26141e+06 2.96255e+02 -3.43041e+02 Constr. rmsd 2.99758e-06 DD step 35508999 vol min/aver 0.333 load imb.: force 10.0% pme mesh/force 1.085 Step Time 35509000 71018.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56739e+03 2.43716e+04 1.81277e+04 1.77162e+02 3.44040e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56106e+04 -2.73042e+03 -2.58350e+05 6.09245e+02 -1.44176e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49726e+04 -8.92037e+04 1.26147e+06 2.94245e+02 -2.85796e+02 Constr. rmsd 2.96941e-06 DD step 35509999 vol min/aver 0.326 load imb.: force 10.1% pme mesh/force 1.073 Step Time 35510000 71020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60067e+03 2.41654e+04 1.81058e+04 1.93257e+02 3.37974e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55085e+04 -2.68019e+03 -2.57665e+05 6.11113e+02 -1.43781e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45224e+04 -8.92582e+04 1.26147e+06 2.91835e+02 -3.20946e+02 Constr. rmsd 2.83103e-06 DD step 35510999 vol min/aver 0.298 load imb.: force 11.1% pme mesh/force 1.085 Step Time 35511000 71022.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63875e+03 2.42072e+04 1.80820e+04 1.97521e+02 3.47009e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56478e+04 -2.50132e+03 -2.58617e+05 6.48765e+02 -1.44227e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44471e+04 -8.97794e+04 1.26146e+06 2.91432e+02 -1.41581e+02 Constr. rmsd 2.94315e-06 DD step 35511999 vol min/aver 0.306 load imb.: force 13.0% pme mesh/force 1.069 Step Time 35512000 71024.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43230e+03 2.41887e+04 1.79763e+04 2.24506e+02 3.39417e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57267e+04 -2.41957e+03 -2.58078e+05 6.01193e+02 -1.43954e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55462e+04 -8.84075e+04 1.26148e+06 2.97315e+02 -1.80958e+02 Constr. rmsd 3.04143e-06 DD step 35512999 vol min/aver 0.317 load imb.: force 11.1% pme mesh/force 1.092 Step Time 35513000 71026.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59089e+03 2.41260e+04 1.82518e+04 2.14058e+02 3.59415e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56477e+04 -1.99005e+03 -2.58815e+05 6.08549e+02 -1.43772e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57565e+04 -8.80156e+04 1.26163e+06 2.98441e+02 1.58953e+02 Constr. rmsd 2.92467e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35513999 vol min/aver 0.322! load imb.: force 9.6% pme mesh/force 1.067 Step Time 35514000 71028.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61463e+03 2.44234e+04 1.82581e+04 2.25288e+02 3.38676e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.51787e+04 -2.27353e+03 -2.57593e+05 6.24327e+02 -1.43156e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57909e+04 -8.73649e+04 1.26153e+06 2.98625e+02 -2.79703e+02 Constr. rmsd 2.84879e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35514999 vol min/aver 0.310! load imb.: force 10.6% pme mesh/force 1.055 Step Time 35515000 71030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51749e+03 2.40305e+04 1.84222e+04 2.08114e+02 3.57995e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56459e+04 -2.39146e+03 -2.57809e+05 6.15551e+02 -1.43181e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53053e+04 -8.78760e+04 1.26162e+06 2.96026e+02 4.86342e+01 Constr. rmsd 3.11216e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35515999 vol min/aver 0.302! load imb.: force 12.0% pme mesh/force 1.050 Step Time 35516000 71032.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58054e+03 2.45620e+04 1.80843e+04 1.94384e+02 3.40792e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55036e+04 -2.71070e+03 -2.57924e+05 5.98269e+02 -1.43703e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54328e+04 -8.82705e+04 1.26172e+06 2.96708e+02 8.03111e+01 Constr. rmsd 3.00466e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35516999 vol min/aver 0.321! load imb.: force 13.3% pme mesh/force 1.046 Step Time 35517000 71034.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50194e+03 2.45135e+04 1.81171e+04 1.76066e+02 3.44535e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54647e+04 -2.35758e+03 -2.58026e+05 6.22010e+02 -1.43543e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56055e+04 -8.79371e+04 1.26167e+06 2.97633e+02 -3.75187e+01 Constr. rmsd 2.98698e-06 DD step 35517999 vol min/aver 0.325 load imb.: force 14.8% pme mesh/force 1.093 Step Time 35518000 71036.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46629e+03 2.44304e+04 1.80683e+04 1.71895e+02 3.47296e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56022e+04 -1.88601e+03 -2.58799e+05 6.18913e+02 -1.43854e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51121e+04 -8.87423e+04 1.26157e+06 2.94992e+02 1.29671e+02 Constr. rmsd 3.02195e-06 DD step 35518999 vol min/aver 0.327 load imb.: force 10.9% pme mesh/force 1.068 Step Time 35519000 71038.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31420e+03 2.39604e+04 1.81530e+04 1.87904e+02 3.42557e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54084e+04 -2.02713e+03 -2.59133e+05 6.36273e+02 -1.45075e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56257e+04 -8.94490e+04 1.26155e+06 2.97741e+02 -2.58633e+01 Constr. rmsd 2.99908e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35519999 vol min/aver 0.329! load imb.: force 10.7% pme mesh/force 1.053 Step Time 35520000 71040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32884e+03 2.48411e+04 1.82094e+04 1.92422e+02 3.38973e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.52366e+04 -1.48450e+03 -2.59538e+05 6.32649e+02 -1.44192e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46700e+04 -8.95219e+04 1.26178e+06 2.92625e+02 1.49798e+02 Constr. rmsd 2.85028e-06 DD step 35520999 vol min/aver 0.337 load imb.: force 10.1% pme mesh/force 1.090 Step Time 35521000 71042.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56858e+03 2.40161e+04 1.81217e+04 1.80760e+02 3.53433e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57127e+04 -2.01617e+03 -2.58731e+05 6.26877e+02 -1.43986e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52246e+04 -8.87617e+04 1.26176e+06 2.95594e+02 -1.98241e+02 Constr. rmsd 3.03707e-06 DD step 35521999 vol min/aver 0.323 load imb.: force 10.3% pme mesh/force 1.069 Step Time 35522000 71044.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47974e+03 2.43727e+04 1.80268e+04 1.64404e+02 3.39246e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56149e+04 -2.40088e+03 -2.58394e+05 5.99242e+02 -1.44145e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59089e+04 -8.82357e+04 1.26184e+06 2.99256e+02 -1.24829e+02 Constr. rmsd 3.02697e-06 DD step 35522999 vol min/aver 0.342 load imb.: force 8.3% pme mesh/force 1.089 Step Time 35523000 71046.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53140e+03 2.46456e+04 1.82185e+04 1.95020e+02 3.45880e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53954e+04 -2.65650e+03 -2.57817e+05 6.35047e+02 -1.43394e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55553e+04 -8.78389e+04 1.26181e+06 2.97364e+02 1.37518e+02 Constr. rmsd 2.97865e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35523999 vol min/aver 0.337! load imb.: force 12.7% pme mesh/force 1.113 Step Time 35524000 71048.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47879e+03 2.41587e+04 1.81441e+04 2.15876e+02 3.44741e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57398e+04 -1.97638e+03 -2.58352e+05 6.13387e+02 -1.43530e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54281e+04 -8.81021e+04 1.26195e+06 2.96683e+02 1.13033e+02 Constr. rmsd 3.09456e-06 DD step 35524999 vol min/aver 0.344 load imb.: force 11.0% pme mesh/force 1.156 Step Time 35525000 71050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46968e+03 2.44293e+04 1.79871e+04 1.80482e+02 3.45224e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57460e+04 -2.33302e+03 -2.58631e+05 6.29300e+02 -1.44070e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54518e+04 -8.86185e+04 1.26203e+06 2.96810e+02 3.16754e+02 Constr. rmsd 3.05313e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35525999 vol min/aver 0.331! load imb.: force 13.9% pme mesh/force 1.099 Step Time 35526000 71052.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35444e+03 2.43934e+04 1.79952e+04 1.59066e+02 3.39915e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56306e+04 -1.82799e+03 -2.58949e+05 6.05935e+02 -1.44240e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53422e+04 -8.88974e+04 1.26204e+06 2.96223e+02 2.97759e+02 Constr. rmsd 2.99134e-06 DD step 35526999 vol min/aver 0.336 load imb.: force 12.5% pme mesh/force 1.108 Step Time 35527000 71054.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30324e+03 2.39808e+04 1.79928e+04 1.68697e+02 3.52648e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58377e+04 -1.61580e+03 -2.59627e+05 5.92203e+02 -1.44841e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50862e+04 -8.97546e+04 1.26213e+06 2.94853e+02 6.95735e+01 Constr. rmsd 2.96467e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35527999 vol min/aver 0.340! load imb.: force 13.1% pme mesh/force 1.078 Step Time 35528000 71056.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52523e+03 2.43603e+04 1.81510e+04 1.90647e+02 3.44116e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60053e+04 -2.76910e+03 -2.58363e+05 6.28691e+02 -1.43830e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54784e+04 -8.83515e+04 1.26207e+06 2.96952e+02 -4.06974e+01 Constr. rmsd 3.05948e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35528999 vol min/aver 0.317! load imb.: force 9.3% pme mesh/force 1.106 Step Time 35529000 71058.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44998e+03 2.44748e+04 1.81103e+04 1.80946e+02 3.43271e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55533e+04 -2.14737e+03 -2.58027e+05 6.24115e+02 -1.43348e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55487e+04 -8.77994e+04 1.26214e+06 2.97329e+02 -3.13437e+02 Constr. rmsd 2.95525e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35529999 vol min/aver 0.346! load imb.: force 12.4% pme mesh/force 1.135 Step Time 35530000 71060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38906e+03 2.44258e+04 1.80677e+04 1.90421e+02 3.25904e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57729e+04 -2.18356e+03 -2.58860e+05 5.94450e+02 -1.44344e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55108e+04 -8.88335e+04 1.26220e+06 2.97126e+02 1.11029e+02 Constr. rmsd 3.06031e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35530999 vol min/aver 0.340! load imb.: force 11.4% pme mesh/force 1.074 Step Time 35531000 71062.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50180e+03 2.40781e+04 1.81736e+04 2.01205e+02 3.44134e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59512e+04 -2.81333e+03 -2.58418e+05 5.86419e+02 -1.44297e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48837e+04 -8.94138e+04 1.26222e+06 2.93769e+02 -5.86912e+02 Constr. rmsd 2.93366e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35531999 vol min/aver 0.335! load imb.: force 10.9% pme mesh/force 1.097 Step Time 35532000 71064.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45533e+03 2.38163e+04 1.78930e+04 1.79242e+02 3.58659e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60732e+04 -2.41490e+03 -2.58984e+05 6.28656e+02 -1.44767e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45359e+04 -9.02310e+04 1.26234e+06 2.91908e+02 8.17391e+01 Constr. rmsd 2.93071e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35532999 vol min/aver 0.330! load imb.: force 12.9% pme mesh/force 1.109 Step Time 35533000 71066.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59345e+03 2.39013e+04 1.82498e+04 2.06666e+02 3.51195e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58329e+04 -2.28473e+03 -2.59017e+05 6.31822e+02 -1.44374e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62697e+04 -8.81046e+04 1.26228e+06 3.01188e+02 5.07919e+01 Constr. rmsd 3.03487e-06 DD step 35533999 vol min/aver 0.334 load imb.: force 10.2% pme mesh/force 1.125 Step Time 35534000 71068.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54312e+03 2.39696e+04 1.81496e+04 1.76924e+02 3.45186e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56011e+04 -2.55272e+03 -2.57977e+05 6.39561e+02 -1.43998e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59052e+04 -8.80931e+04 1.26229e+06 2.99237e+02 1.72578e+01 Constr. rmsd 3.01662e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35534999 vol min/aver 0.345! load imb.: force 13.5% pme mesh/force 1.094 Step Time 35535000 71070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57415e+03 2.44889e+04 1.81092e+04 1.82288e+02 3.51256e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58796e+04 -2.36552e+03 -2.58476e+05 6.09505e+02 -1.43485e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51438e+04 -8.83415e+04 1.26240e+06 2.95161e+02 -1.04713e+01 Constr. rmsd 2.89144e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35535999 vol min/aver 0.324! load imb.: force 9.6% pme mesh/force 1.136 Step Time 35536000 71072.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37976e+03 2.44364e+04 1.81545e+04 1.71972e+02 3.45552e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57655e+04 -2.28882e+03 -2.58476e+05 6.11697e+02 -1.43789e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57919e+04 -8.79973e+04 1.26238e+06 2.98630e+02 4.58226e+02 Constr. rmsd 3.00919e-06 DD step 35536999 vol min/aver 0.336 load imb.: force 12.1% pme mesh/force 1.068 Step Time 35537000 71074.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42529e+03 2.43873e+04 1.80699e+04 2.02941e+02 3.48151e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57355e+04 -1.98829e+03 -2.58737e+05 5.72049e+02 -1.43851e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59070e+04 -8.79441e+04 1.26242e+06 2.99246e+02 3.84738e+01 Constr. rmsd 2.92360e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35537999 vol min/aver 0.334! load imb.: force 10.8% pme mesh/force 1.085 Step Time 35538000 71076.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40197e+03 2.44180e+04 1.80221e+04 1.55405e+02 3.30802e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55461e+04 -2.20561e+03 -2.58861e+05 6.32010e+02 -1.44583e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52417e+04 -8.93415e+04 1.26259e+06 2.95685e+02 -2.03980e+02 Constr. rmsd 3.09069e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35538999 vol min/aver 0.320! load imb.: force 8.7% pme mesh/force 1.116 Step Time 35539000 71078.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42915e+03 2.44416e+04 1.80841e+04 2.08258e+02 3.30806e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56387e+04 -2.59731e+03 -2.57787e+05 6.54606e+02 -1.43620e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50420e+04 -8.85783e+04 1.26251e+06 2.94616e+02 -4.34635e+02 Constr. rmsd 2.91263e-06 DD step 35539999 vol min/aver 0.334 load imb.: force 12.3% pme mesh/force 1.077 Step Time 35540000 71080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41272e+03 2.44056e+04 1.79525e+04 1.61792e+02 3.41148e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57829e+04 -2.30598e+03 -2.58637e+05 6.02635e+02 -1.44213e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52802e+04 -8.89329e+04 1.26269e+06 2.95891e+02 -2.74912e+02 Constr. rmsd 2.94725e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 35540999 vol min/aver 0.348! load imb.: force 8.8% pme mesh/force 1.127 Step Time 35541000 71082.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31295e+03 2.45937e+04 1.81963e+04 2.13206e+02 3.44138e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56903e+04 -1.98457e+03 -2.58978e+05 6.10035e+02 -1.43904e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60146e+04 -8.78897e+04 1.26267e+06 2.99823e+02 1.34549e+01 Constr. rmsd 2.99675e-06 DD step 35541999 vol min/aver 0.357 load imb.: force 13.0% pme mesh/force 1.119 Step Time 35542000 71084.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62869e+03 2.39722e+04 1.80562e+04 1.93753e+02 3.37772e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57557e+04 -2.23014e+03 -2.58776e+05 6.23259e+02 -1.44399e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57750e+04 -8.86240e+04 1.26259e+06 2.98540e+02 -5.12119e+01 Constr. rmsd 3.06678e-06 DD step 35542999 vol min/aver 0.329 load imb.: force 14.4% pme mesh/force 1.072 Step Time 35543000 71086.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60166e+03 2.39482e+04 1.78656e+04 1.75347e+02 3.47374e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59040e+04 -2.23126e+03 -2.58481e+05 6.35438e+02 -1.44108e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58086e+04 -8.82994e+04 1.26268e+06 2.98720e+02 -4.87563e+00 Constr. rmsd 2.93033e-06 DD step 35543999 vol min/aver 0.313 load imb.: force 12.1% pme mesh/force 1.106 Step Time 35544000 71088.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43542e+03 2.42335e+04 1.82192e+04 1.71564e+02 3.44482e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57558e+04 -1.75339e+03 -2.58553e+05 6.15494e+02 -1.43430e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56521e+04 -8.77782e+04 1.26276e+06 2.97882e+02 -1.09046e+01 Constr. rmsd 3.01899e-06 DD step 35544999 vol min/aver 0.339 load imb.: force 11.2% pme mesh/force 1.092 Step Time 35545000 71090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49609e+03 2.45025e+04 1.82156e+04 1.95740e+02 3.47113e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56639e+04 -1.95597e+03 -2.58834e+05 6.21714e+02 -1.43623e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56108e+04 -8.80126e+04 1.26298e+06 2.97661e+02 6.14488e+02 Constr. rmsd 2.95302e-06 DD step 35545999 vol min/aver 0.347 load imb.: force 9.0% pme mesh/force 1.101 Step Time 35546000 71092.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50652e+03 2.46987e+04 1.80291e+04 1.79372e+02 3.41310e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56971e+04 -2.13966e+03 -2.57931e+05 6.33420e+02 -1.42913e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53331e+04 -8.75804e+04 1.26289e+06 2.96174e+02 -3.27807e+01 Constr. rmsd 2.99561e-06 DD step 35546999 vol min/aver 0.326 load imb.: force 13.2% pme mesh/force 1.085 Step Time 35547000 71094.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60112e+03 2.41718e+04 1.82363e+04 1.65946e+02 3.49382e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57537e+04 -2.37465e+03 -2.58510e+05 6.37345e+02 -1.43825e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56630e+04 -8.81621e+04 1.26286e+06 2.97940e+02 -9.92373e+01 Constr. rmsd 3.02049e-06 DD step 35547999 vol min/aver 0.353 load imb.: force 12.6% pme mesh/force 1.086 Step Time 35548000 71096.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50827e+03 2.41153e+04 1.82357e+04 2.37435e+02 3.44912e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57612e+04 -2.69243e+03 -2.57605e+05 6.19224e+02 -1.43371e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57315e+04 -8.76395e+04 1.26287e+06 2.98307e+02 -3.45308e+01 Constr. rmsd 2.99203e-06 DD step 35548999 vol min/aver 0.347 load imb.: force 8.7% pme mesh/force 1.074 Step Time 35549000 71098.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39749e+03 2.43426e+04 1.79923e+04 1.76095e+02 3.47860e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57399e+04 -2.43226e+03 -2.58428e+05 6.17471e+02 -1.44116e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48390e+04 -8.92765e+04 1.26291e+06 2.93530e+02 -7.34949e+01 Constr. rmsd 3.09915e-06 DD step 35549999 vol min/aver 0.339 load imb.: force 11.2% pme mesh/force 1.096 Step Time 35550000 71100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54819e+03 2.42381e+04 1.82149e+04 1.76204e+02 3.43102e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57646e+04 -2.22910e+03 -2.58572e+05 6.22875e+02 -1.43805e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50131e+04 -8.87922e+04 1.26297e+06 2.94462e+02 -2.21264e+01 Constr. rmsd 2.95203e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35550999 vol min/aver 0.321! load imb.: force 9.6% pme mesh/force 1.082 Step Time 35551000 71102.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47822e+03 2.43671e+04 1.81646e+04 1.98436e+02 3.46141e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57374e+04 -2.44096e+03 -2.58631e+05 6.30672e+02 -1.44034e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54323e+04 -8.86021e+04 1.26306e+06 2.96706e+02 -3.15744e+02 Constr. rmsd 2.97486e-06 DD step 35551999 vol min/aver 0.351 load imb.: force 8.6% pme mesh/force 1.113 Step Time 35552000 71104.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51247e+03 2.44512e+04 1.82351e+04 1.89121e+02 3.47420e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61028e+04 -2.72894e+03 -2.58257e+05 6.46329e+02 -1.43375e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56037e+04 -8.77710e+04 1.26307e+06 2.97623e+02 -2.51790e+01 Constr. rmsd 3.14026e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35552999 vol min/aver 0.307! load imb.: force 15.0% pme mesh/force 1.076 Step Time 35553000 71106.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62109e+03 2.43862e+04 1.81554e+04 1.65460e+02 3.43780e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57699e+04 -2.72313e+03 -2.58133e+05 6.07146e+02 -1.43713e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55363e+04 -8.81769e+04 1.26310e+06 2.97262e+02 -2.89289e+02 Constr. rmsd 2.96627e-06 DD step 35553999 vol min/aver 0.313 load imb.: force 10.5% pme mesh/force 1.100 Step Time 35554000 71108.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72137e+03 2.42259e+04 1.81450e+04 1.98206e+02 3.52362e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57562e+04 -2.54570e+03 -2.57902e+05 6.09783e+02 -1.43268e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56401e+04 -8.76278e+04 1.26317e+06 2.97818e+02 -7.76655e+01 Constr. rmsd 2.98286e-06 DD step 35554999 vol min/aver 0.322 load imb.: force 15.2% pme mesh/force 1.079 Step Time 35555000 71110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54085e+03 2.46386e+04 1.79798e+04 1.70725e+02 3.42882e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56083e+04 -2.28040e+03 -2.58098e+05 6.14705e+02 -1.43396e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48937e+04 -8.85027e+04 1.26325e+06 2.93823e+02 -2.98301e+01 Constr. rmsd 2.95101e-06 DD step 35555999 vol min/aver 0.338 load imb.: force 8.6% pme mesh/force 1.100 Step Time 35556000 71112.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50689e+03 2.42213e+04 1.81201e+04 1.46474e+02 3.48338e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56656e+04 -2.69321e+03 -2.58045e+05 5.99804e+02 -1.43995e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50211e+04 -8.89741e+04 1.26328e+06 2.94504e+02 -4.84497e+02 Constr. rmsd 2.96844e-06 DD step 35556999 vol min/aver 0.325 load imb.: force 9.1% pme mesh/force 1.110 Step Time 35557000 71114.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60031e+03 2.49196e+04 1.81167e+04 2.06000e+02 3.46978e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55243e+04 -2.57177e+03 -2.57460e+05 6.29885e+02 -1.42565e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51525e+04 -8.74127e+04 1.26325e+06 2.95208e+02 3.84397e+02 Constr. rmsd 3.00804e-06 DD step 35557999 vol min/aver 0.326 load imb.: force 11.1% pme mesh/force 1.071 Step Time 35558000 71116.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63185e+03 2.46911e+04 1.80254e+04 1.64850e+02 3.41176e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55334e+04 -3.18582e+03 -2.56659e+05 6.21458e+02 -1.42765e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61303e+04 -8.66345e+04 1.26328e+06 3.00442e+02 -2.62070e+02 Constr. rmsd 3.15880e-06 DD step 35558999 vol min/aver 0.323 load imb.: force 10.3% pme mesh/force 1.102 Step Time 35559000 71118.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45486e+03 2.46822e+04 1.82433e+04 1.63709e+02 3.46776e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57577e+04 -2.48674e+03 -2.58229e+05 6.23415e+02 -1.43323e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59519e+04 -8.73712e+04 1.26333e+06 2.99487e+02 -5.12338e+01 Constr. rmsd 3.04365e-06 DD step 35559999 vol min/aver 0.350 load imb.: force 11.0% pme mesh/force 1.123 Step Time 35560000 71120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66863e+03 2.44629e+04 1.80899e+04 2.21328e+02 3.60110e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58494e+04 -1.98857e+03 -2.58897e+05 6.20992e+02 -1.43371e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54467e+04 -8.79246e+04 1.26343e+06 2.96783e+02 2.42122e+02 Constr. rmsd 3.05565e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35560999 vol min/aver 0.342! load imb.: force 10.2% pme mesh/force 1.111 Step Time 35561000 71122.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58985e+03 2.46190e+04 1.82052e+04 1.43910e+02 3.48457e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55893e+04 -2.54891e+03 -2.58231e+05 6.08390e+02 -1.43539e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59588e+04 -8.75807e+04 1.26346e+06 2.99524e+02 1.32646e+02 Constr. rmsd 3.02471e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35561999 vol min/aver 0.309! load imb.: force 10.3% pme mesh/force 1.099 Step Time 35562000 71124.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52440e+03 2.40591e+04 1.82042e+04 1.65953e+02 3.46948e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57066e+04 -2.68876e+03 -2.58042e+05 6.62620e+02 -1.43938e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48058e+04 -8.91321e+04 1.26363e+06 2.93352e+02 -6.93609e+01 Constr. rmsd 2.99157e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35562999 vol min/aver 0.328! load imb.: force 11.9% pme mesh/force 1.052 Step Time 35563000 71126.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49694e+03 2.45956e+04 1.79595e+04 1.86786e+02 3.48507e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56308e+04 -2.64813e+03 -2.57521e+05 6.12129e+02 -1.43202e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46567e+04 -8.85457e+04 1.26368e+06 2.92554e+02 4.32416e+02 Constr. rmsd 2.97299e-06 DD step 35563999 vol min/aver 0.339 load imb.: force 13.6% pme mesh/force 1.109 Step Time 35564000 71128.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44335e+03 2.44327e+04 1.82496e+04 1.83968e+02 3.54672e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56326e+04 -3.04953e+03 -2.57133e+05 6.16482e+02 -1.43077e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52031e+04 -8.78735e+04 1.26357e+06 2.95479e+02 9.02878e+00 Constr. rmsd 3.03264e-06 DD step 35564999 vol min/aver 0.318 load imb.: force 9.6% pme mesh/force 1.067 Step Time 35565000 71130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44638e+03 2.47094e+04 1.79411e+04 1.79875e+02 3.41053e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56902e+04 -2.08265e+03 -2.58701e+05 6.66612e+02 -1.43740e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54101e+04 -8.83299e+04 1.26358e+06 2.96587e+02 -2.01234e+02 Constr. rmsd 3.06048e-06 DD step 35565999 vol min/aver 0.313 load imb.: force 12.1% pme mesh/force 1.110 Step Time 35566000 71132.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43048e+03 2.46101e+04 1.80615e+04 1.86366e+02 3.45638e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56487e+04 -2.11917e+03 -2.58828e+05 6.29014e+02 -1.43925e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50817e+04 -8.88433e+04 1.26355e+06 2.94829e+02 1.60940e+02 Constr. rmsd 2.97102e-06 DD step 35566999 vol min/aver 0.327 load imb.: force 12.3% pme mesh/force 1.046 Step Time 35567000 71134.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61271e+03 2.45000e+04 1.79905e+04 1.92136e+02 3.44675e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57718e+04 -1.95112e+03 -2.58563e+05 5.98581e+02 -1.43402e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57233e+04 -8.76783e+04 1.26361e+06 2.98263e+02 3.32085e+01 Constr. rmsd 2.98847e-06 DD step 35567999 vol min/aver 0.333 load imb.: force 9.1% pme mesh/force 1.073 Step Time 35568000 71136.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46780e+03 2.43471e+04 1.80511e+04 1.84420e+02 3.45948e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56110e+04 -3.18069e+03 -2.57592e+05 5.91101e+02 -1.44061e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55479e+04 -8.85129e+04 1.26371e+06 2.97324e+02 -4.13735e+02 Constr. rmsd 2.89077e-06 DD step 35568999 vol min/aver 0.324 load imb.: force 10.6% pme mesh/force 1.106 Step Time 35569000 71138.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65405e+03 2.40969e+04 1.80924e+04 1.66234e+02 3.41486e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59001e+04 -2.79998e+03 -2.58648e+05 5.87300e+02 -1.44536e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57500e+04 -8.87858e+04 1.26371e+06 2.98406e+02 -7.30359e+02 Constr. rmsd 2.86893e-06 DD step 35569999 vol min/aver 0.339 load imb.: force 14.1% pme mesh/force 1.082 Step Time 35570000 71140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58944e+03 2.37474e+04 1.81357e+04 2.56453e+02 3.47540e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59939e+04 -3.15939e+03 -2.58286e+05 6.38948e+02 -1.44608e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49960e+04 -8.96125e+04 1.26379e+06 2.94370e+02 -5.76334e+02 Constr. rmsd 3.04154e-06 DD step 35570999 vol min/aver 0.335 load imb.: force 11.6% pme mesh/force 1.111 Step Time 35571000 71142.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53161e+03 2.44154e+04 1.80973e+04 1.62713e+02 3.39961e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59912e+04 -2.97564e+03 -2.58271e+05 6.10352e+02 -1.44039e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53397e+04 -8.86992e+04 1.26379e+06 2.96210e+02 -3.18010e+02 Constr. rmsd 2.99215e-06 DD step 35571999 vol min/aver 0.327 load imb.: force 9.6% pme mesh/force 1.094 Step Time 35572000 71144.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46722e+03 2.41958e+04 1.80020e+04 2.16836e+02 3.45528e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58119e+04 -2.15293e+03 -2.58646e+05 6.49623e+02 -1.44000e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55536e+04 -8.84466e+04 1.26387e+06 2.97355e+02 -1.55427e+01 Constr. rmsd 3.00748e-06 DD step 35572999 vol min/aver 0.320 load imb.: force 11.9% pme mesh/force 1.094 Step Time 35573000 71146.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54478e+03 2.44241e+04 1.82943e+04 2.08731e+02 3.45750e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57389e+04 -2.34362e+03 -2.58666e+05 6.50600e+02 -1.43691e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49700e+04 -8.87208e+04 1.26395e+06 2.94231e+02 2.43225e+02 Constr. rmsd 2.97363e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35573999 vol min/aver 0.308! load imb.: force 12.3% pme mesh/force 1.101 Step Time 35574000 71148.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41604e+03 2.45112e+04 1.80596e+04 1.91525e+02 3.54594e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57684e+04 -3.17654e+03 -2.57757e+05 6.40063e+02 -1.43801e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53188e+04 -8.84819e+04 1.26392e+06 2.96098e+02 -5.89432e+01 Constr. rmsd 2.89895e-06 DD step 35574999 vol min/aver 0.321 load imb.: force 14.6% pme mesh/force 1.058 Step Time 35575000 71150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61399e+03 2.40315e+04 1.79332e+04 1.75038e+02 3.43917e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58412e+04 -2.54286e+03 -2.58788e+05 6.22948e+02 -1.44674e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51353e+04 -8.95384e+04 1.26393e+06 2.95116e+02 5.00477e+01 Constr. rmsd 3.04687e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35575999 vol min/aver 0.319! load imb.: force 13.7% pme mesh/force 1.081 Step Time 35576000 71152.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50771e+03 2.41926e+04 1.82290e+04 1.56732e+02 3.50515e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58491e+04 -2.90629e+03 -2.57796e+05 6.32584e+02 -1.43629e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53215e+04 -8.83079e+04 1.26401e+06 2.96112e+02 -2.02458e+02 Constr. rmsd 2.94651e-06 DD step 35576999 vol min/aver 0.330 load imb.: force 6.9% pme mesh/force 1.119 Step Time 35577000 71154.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46354e+03 2.45619e+04 1.80771e+04 1.90494e+02 3.55062e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56543e+04 -2.49985e+03 -2.58691e+05 5.97600e+02 -1.44096e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55683e+04 -8.85274e+04 1.26404e+06 2.97434e+02 2.10978e+02 Constr. rmsd 3.03303e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35577999 vol min/aver 0.335! load imb.: force 10.6% pme mesh/force 1.070 Step Time 35578000 71156.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62775e+03 2.42700e+04 1.80500e+04 1.76373e+02 3.50749e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57815e+04 -2.51990e+03 -2.58291e+05 6.45779e+02 -1.43752e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54868e+04 -8.82649e+04 1.26406e+06 2.96997e+02 -4.40183e-01 Constr. rmsd 3.00492e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35578999 vol min/aver 0.337! load imb.: force 8.0% pme mesh/force 1.101 Step Time 35579000 71158.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46101e+03 2.42911e+04 1.80042e+04 2.28302e+02 3.41791e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57243e+04 -2.53312e+03 -2.58819e+05 6.19799e+02 -1.44605e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48463e+04 -8.97589e+04 1.26407e+06 2.93569e+02 -4.40785e+02 Constr. rmsd 2.94336e-06 DD step 35579999 vol min/aver 0.321 load imb.: force 12.5% pme mesh/force 1.097 Step Time 35580000 71160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29672e+03 2.42115e+04 1.83381e+04 1.75205e+02 3.57047e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55135e+04 -2.51152e+03 -2.58339e+05 5.93084e+02 -1.44152e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50294e+04 -8.91227e+04 1.26408e+06 2.94549e+02 2.07260e+02 Constr. rmsd 3.15317e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35580999 vol min/aver 0.331! load imb.: force 11.4% pme mesh/force 1.127 Step Time 35581000 71162.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41947e+03 2.42909e+04 1.80683e+04 1.99203e+02 3.41252e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57249e+04 -2.38946e+03 -2.58322e+05 5.71628e+02 -1.44024e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48886e+04 -8.91358e+04 1.26410e+06 2.93796e+02 -2.51039e+01 Constr. rmsd 2.92725e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 35581999 vol min/aver 0.315! load imb.: force 12.5% pme mesh/force 1.076 Step Time 35582000 71164.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48959e+03 2.40925e+04 1.79409e+04 1.83898e+02 3.49234e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58654e+04 -2.33933e+03 -2.58720e+05 5.82614e+02 -1.44412e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54423e+04 -8.89694e+04 1.26412e+06 2.96759e+02 -1.96873e+02 Constr. rmsd 3.19647e-06 DD step 35582999 vol min/aver 0.327 load imb.: force 9.0% pme mesh/force 1.061 Step Time 35583000 71166.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51784e+03 2.45271e+04 1.78605e+04 1.87373e+02 3.38201e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55723e+04 -2.68854e+03 -2.58458e+05 6.17222e+02 -1.44482e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45268e+04 -8.99557e+04 1.26417e+06 2.91859e+02 -3.46670e+02 Constr. rmsd 3.02425e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35583999 vol min/aver 0.314! load imb.: force 9.2% pme mesh/force 1.118 Step Time 35584000 71168.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52032e+03 2.44791e+04 1.82314e+04 1.85271e+02 3.48118e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57295e+04 -2.68959e+03 -2.58679e+05 6.19638e+02 -1.44122e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50869e+04 -8.90354e+04 1.26425e+06 2.94857e+02 2.94406e+01 Constr. rmsd 3.00142e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35584999 vol min/aver 0.335! load imb.: force 11.3% pme mesh/force 1.102 Step Time 35585000 71170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36785e+03 2.44158e+04 1.80993e+04 1.90114e+02 3.45219e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56645e+04 -2.14038e+03 -2.59211e+05 6.01210e+02 -1.44560e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53605e+04 -8.91997e+04 1.26443e+06 2.96321e+02 3.35131e+02 Constr. rmsd 3.09776e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35585999 vol min/aver 0.336! load imb.: force 13.0% pme mesh/force 1.111 Step Time 35586000 71172.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50846e+03 2.44603e+04 1.81366e+04 1.58287e+02 3.41123e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57578e+04 -1.81326e+03 -2.59168e+05 6.15496e+02 -1.43933e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54183e+04 -8.85148e+04 1.26456e+06 2.96631e+02 2.25199e+02 Constr. rmsd 3.01932e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35586999 vol min/aver 0.329! load imb.: force 12.7% pme mesh/force 1.098 Step Time 35587000 71174.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54029e+03 2.43369e+04 1.81987e+04 1.95649e+02 3.62178e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57156e+04 -2.07725e+03 -2.58835e+05 6.54416e+02 -1.43649e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57067e+04 -8.79418e+04 1.26454e+06 2.98174e+02 8.76414e+01 Constr. rmsd 3.03781e-06 DD step 35587999 vol min/aver 0.331 load imb.: force 9.3% pme mesh/force 1.078 Step Time 35588000 71176.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47496e+03 2.43480e+04 1.80841e+04 2.00661e+02 3.64599e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59478e+04 -2.80326e+03 -2.58968e+05 5.90085e+02 -1.44480e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52854e+04 -8.91948e+04 1.26466e+06 2.95919e+02 5.19557e+02 Constr. rmsd 3.01818e-06 DD step 35588999 vol min/aver 0.317 load imb.: force 11.4% pme mesh/force 1.116 Step Time 35589000 71178.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36561e+03 2.44933e+04 1.80114e+04 1.87002e+02 3.46561e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58256e+04 -2.27024e+03 -2.58965e+05 6.45854e+02 -1.44241e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53045e+04 -8.89367e+04 1.26465e+06 2.96022e+02 4.56839e+02 Constr. rmsd 3.02945e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35589999 vol min/aver 0.336! load imb.: force 9.4% pme mesh/force 1.125 Step Time 35590000 71180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49354e+03 2.47445e+04 1.80329e+04 1.87256e+02 3.48696e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57150e+04 -2.39757e+03 -2.58771e+05 6.50096e+02 -1.43859e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59249e+04 -8.79338e+04 1.26473e+06 2.99342e+02 2.78489e+02 Constr. rmsd 3.08791e-06 DD step 35590999 vol min/aver 0.323 load imb.: force 11.6% pme mesh/force 1.083 Step Time 35591000 71182.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55936e+03 2.40263e+04 1.80806e+04 1.85382e+02 3.50802e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57685e+04 -3.05018e+03 -2.58828e+05 6.28791e+02 -1.45121e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55632e+04 -8.95578e+04 1.26467e+06 2.97406e+02 1.31045e+02 Constr. rmsd 3.01284e-06 DD step 35591999 vol min/aver 0.326 load imb.: force 8.7% pme mesh/force 1.115 Step Time 35592000 71184.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38539e+03 2.42765e+04 1.79515e+04 2.03492e+02 3.51442e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58531e+04 -2.71156e+03 -2.58277e+05 6.47281e+02 -1.44157e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50437e+04 -8.91130e+04 1.26475e+06 2.94626e+02 -3.27378e+01 Constr. rmsd 2.98829e-06 DD step 35592999 vol min/aver 0.307 load imb.: force 9.2% pme mesh/force 1.154 Step Time 35593000 71186.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58004e+03 2.42095e+04 1.80914e+04 1.75871e+02 3.46637e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56789e+04 -2.61725e+03 -2.58371e+05 5.83211e+02 -1.44203e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51179e+04 -8.90853e+04 1.26467e+06 2.95023e+02 -5.15121e+01 Constr. rmsd 2.97865e-06 DD step 35593999 vol min/aver 0.307 load imb.: force 13.5% pme mesh/force 1.104 Step Time 35594000 71188.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44684e+03 2.41800e+04 1.80969e+04 1.59441e+02 3.48342e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55577e+04 -2.06957e+03 -2.58550e+05 5.75637e+02 -1.44120e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60606e+04 -8.80593e+04 1.26450e+06 3.00069e+02 3.15802e+02 Constr. rmsd 2.99453e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35594999 vol min/aver 0.311! load imb.: force 10.8% pme mesh/force 1.083 Step Time 35595000 71190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62370e+03 2.42101e+04 1.81642e+04 1.64003e+02 3.46598e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56359e+04 -2.42545e+03 -2.58133e+05 6.10711e+02 -1.43684e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54569e+04 -8.82270e+04 1.26468e+06 2.96837e+02 -3.22938e+02 Constr. rmsd 2.91807e-06 DD step 35595999 vol min/aver 0.309 load imb.: force 11.2% pme mesh/force 1.085 Step Time 35596000 71192.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40268e+03 2.42747e+04 1.80904e+04 1.92130e+02 3.42391e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54861e+04 -2.78715e+03 -2.57707e+05 6.18667e+02 -1.44005e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47023e+04 -8.93031e+04 1.26470e+06 2.92798e+02 -2.99702e+01 Constr. rmsd 3.04267e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35596999 vol min/aver 0.324! load imb.: force 11.3% pme mesh/force 1.076 Step Time 35597000 71194.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64466e+03 2.42296e+04 1.80578e+04 1.81576e+02 3.37716e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59976e+04 -2.20114e+03 -2.58894e+05 6.01961e+02 -1.44004e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48806e+04 -8.91237e+04 1.26471e+06 2.93753e+02 -2.13047e+02 Constr. rmsd 3.10741e-06 DD step 35597999 vol min/aver 0.319 load imb.: force 10.8% pme mesh/force 1.046 Step Time 35598000 71196.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56674e+03 2.45972e+04 1.80777e+04 1.85009e+02 3.43505e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59332e+04 -2.96838e+03 -2.58341e+05 6.15832e+02 -1.43898e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49375e+04 -8.89609e+04 1.26475e+06 2.94057e+02 5.45778e+01 Constr. rmsd 3.03476e-06 DD step 35598999 vol min/aver 0.321 load imb.: force 11.3% pme mesh/force 1.107 Step Time 35599000 71198.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48024e+03 2.42702e+04 1.80353e+04 1.73798e+02 3.50604e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58734e+04 -2.06756e+03 -2.58764e+05 6.27984e+02 -1.43864e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51383e+04 -8.87261e+04 1.26481e+06 2.95132e+02 4.51212e+02 Constr. rmsd 2.88518e-06 DD step 35599999 vol min/aver 0.327 load imb.: force 8.9% pme mesh/force 1.051 Step Time 35600000 71200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67867e+03 2.43118e+04 1.80633e+04 1.98029e+02 3.48678e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57129e+04 -2.27685e+03 -2.58785e+05 6.24781e+02 -1.43986e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55746e+04 -8.84113e+04 1.26483e+06 2.97467e+02 -4.10006e+00 Constr. rmsd 2.92972e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35600999 vol min/aver 0.319! load imb.: force 10.4% pme mesh/force 1.061 Step Time 35601000 71202.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41146e+03 2.42728e+04 1.81368e+04 1.92858e+02 3.51956e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57447e+04 -2.06488e+03 -2.58998e+05 6.24891e+02 -1.44159e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54256e+04 -8.87336e+04 1.26492e+06 2.96670e+02 3.97004e+02 Constr. rmsd 2.94353e-06 DD step 35601999 vol min/aver 0.338 load imb.: force 9.9% pme mesh/force 1.043 Step Time 35602000 71204.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35807e+03 2.40297e+04 1.81377e+04 2.00292e+02 3.55963e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59034e+04 -2.27378e+03 -2.59051e+05 6.18268e+02 -1.44518e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52619e+04 -8.92560e+04 1.26502e+06 2.95793e+02 1.89674e+02 Constr. rmsd 3.03949e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35602999 vol min/aver 0.342! load imb.: force 10.1% pme mesh/force 1.081 Step Time 35603000 71206.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53301e+03 2.42890e+04 1.81136e+04 2.12742e+02 3.46605e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56610e+04 -2.45549e+03 -2.58552e+05 6.43272e+02 -1.44089e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58941e+04 -8.81945e+04 1.26490e+06 2.99178e+02 1.10985e+02 Constr. rmsd 3.06753e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35603999 vol min/aver 0.326! load imb.: force 9.8% pme mesh/force 1.063 Step Time 35604000 71208.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59405e+03 2.42780e+04 1.81339e+04 1.64918e+02 3.42406e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55792e+04 -3.01655e+03 -2.57999e+05 6.44832e+02 -1.44197e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55693e+04 -8.86274e+04 1.26501e+06 2.97439e+02 -3.62096e+02 Constr. rmsd 3.00526e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35604999 vol min/aver 0.327! load imb.: force 9.5% pme mesh/force 1.105 Step Time 35605000 71210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39048e+03 2.40843e+04 1.82099e+04 1.72184e+02 3.53460e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55896e+04 -1.90452e+03 -2.59092e+05 6.31079e+02 -1.44385e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52711e+04 -8.91135e+04 1.26507e+06 2.95843e+02 5.16717e+02 Constr. rmsd 3.04083e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35605999 vol min/aver 0.329! load imb.: force 12.4% pme mesh/force 1.093 Step Time 35606000 71212.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36189e+03 2.40524e+04 1.79991e+04 1.54411e+02 3.61546e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59246e+04 -2.57144e+03 -2.58541e+05 6.19826e+02 -1.44385e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54430e+04 -8.89418e+04 1.26518e+06 2.96763e+02 1.54087e+02 Constr. rmsd 2.92441e-06 DD step 35606999 vol min/aver 0.322 load imb.: force 10.2% pme mesh/force 1.122 Step Time 35607000 71214.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41349e+03 2.43998e+04 1.80838e+04 1.79814e+02 3.48995e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58197e+04 -2.99767e+03 -2.58569e+05 5.93206e+02 -1.44587e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53416e+04 -8.92457e+04 1.26526e+06 2.96220e+02 3.75822e+01 Constr. rmsd 3.01989e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35607999 vol min/aver 0.324! load imb.: force 15.3% pme mesh/force 1.066 Step Time 35608000 71216.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44522e+03 2.45634e+04 1.80258e+04 1.79723e+02 3.54908e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58150e+04 -3.10994e+03 -2.57187e+05 6.07191e+02 -1.43112e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55372e+04 -8.75746e+04 1.26515e+06 2.97267e+02 -3.15450e+02 Constr. rmsd 3.06274e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35608999 vol min/aver 0.332! load imb.: force 9.5% pme mesh/force 1.105 Step Time 35609000 71218.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30088e+03 2.44923e+04 1.79569e+04 1.82165e+02 3.52100e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54880e+04 -2.19917e+03 -2.57978e+05 5.90364e+02 -1.43645e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52166e+04 -8.84285e+04 1.26510e+06 2.95551e+02 9.37257e+01 Constr. rmsd 3.15984e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35609999 vol min/aver 0.346! load imb.: force 10.0% pme mesh/force 1.118 Step Time 35610000 71220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49006e+03 2.41190e+04 1.78474e+04 1.87744e+02 3.46452e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56165e+04 -1.76414e+03 -2.59022e+05 6.32043e+02 -1.44429e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47896e+04 -8.96394e+04 1.26508e+06 2.93265e+02 -1.97175e+02 Constr. rmsd 2.92919e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35610999 vol min/aver 0.322! load imb.: force 13.9% pme mesh/force 1.118 Step Time 35611000 71222.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48439e+03 2.37463e+04 1.80944e+04 2.58573e+02 3.61501e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58022e+04 -2.52144e+03 -2.58768e+05 6.06572e+02 -1.44682e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42134e+04 -9.04682e+04 1.26516e+06 2.90181e+02 -1.96212e+02 Constr. rmsd 2.92244e-06 DD step 35611999 vol min/aver 0.319 load imb.: force 11.7% pme mesh/force 1.066 Step Time 35612000 71224.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55536e+03 2.41392e+04 1.81289e+04 1.49154e+02 3.45025e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55248e+04 -2.40105e+03 -2.58629e+05 6.38157e+02 -1.44444e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48423e+04 -8.96022e+04 1.26523e+06 2.93547e+02 -5.94281e+02 Constr. rmsd 3.05527e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35612999 vol min/aver 0.321! load imb.: force 10.2% pme mesh/force 1.083 Step Time 35613000 71226.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42761e+03 2.40152e+04 1.82040e+04 2.02137e+02 3.59119e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56230e+04 -2.36211e+03 -2.58372e+05 6.04447e+02 -1.44067e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58219e+04 -8.82446e+04 1.26533e+06 2.98791e+02 2.62474e+01 Constr. rmsd 2.97317e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 35613999 vol min/aver 0.301! load imb.: force 9.3% pme mesh/force 1.087 Step Time 35614000 71228.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41302e+03 2.47090e+04 1.81304e+04 1.90107e+02 3.53003e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56806e+04 -2.08809e+03 -2.58562e+05 5.96763e+02 -1.43400e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55934e+04 -8.78066e+04 1.26531e+06 2.97568e+02 2.35768e+02 Constr. rmsd 2.99357e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 35614999 vol min/aver 0.326! load imb.: force 12.0% pme mesh/force 1.107 Step Time 35615000 71230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33191e+03 2.41480e+04 1.81323e+04 2.08760e+02 3.59357e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57874e+04 -2.45861e+03 -2.58424e+05 6.46800e+02 -1.44034e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53942e+04 -8.86400e+04 1.26526e+06 2.96501e+02 2.23591e+01 Constr. rmsd 2.92101e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35615999 vol min/aver 0.327! load imb.: force 9.4% pme mesh/force 1.098 Step Time 35616000 71232.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51079e+03 2.41964e+04 1.81004e+04 2.17661e+02 3.46507e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57197e+04 -1.62555e+03 -2.59732e+05 5.96405e+02 -1.44551e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52576e+04 -8.92938e+04 1.26541e+06 2.95770e+02 2.83861e+02 Constr. rmsd 2.90194e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35616999 vol min/aver 0.337! load imb.: force 10.4% pme mesh/force 1.097 Step Time 35617000 71234.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59552e+03 2.41279e+04 1.80375e+04 1.83422e+02 3.39472e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58393e+04 -1.58864e+03 -2.59537e+05 6.11854e+02 -1.44336e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55669e+04 -8.87689e+04 1.26541e+06 2.97426e+02 1.07681e+02 Constr. rmsd 2.97112e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35617999 vol min/aver 0.340! load imb.: force 12.3% pme mesh/force 1.068 Step Time 35618000 71236.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43626e+03 2.45756e+04 1.82949e+04 1.48822e+02 3.45370e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56864e+04 -1.41777e+03 -2.59748e+05 6.30465e+02 -1.43940e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53880e+04 -8.85517e+04 1.26538e+06 2.96468e+02 -2.23808e+02 Constr. rmsd 2.97423e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35618999 vol min/aver 0.316! load imb.: force 10.0% pme mesh/force 1.078 Step Time 35619000 71238.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52210e+03 2.45471e+04 1.80887e+04 1.97783e+02 3.39538e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55797e+04 -2.56139e+03 -2.58143e+05 6.29595e+02 -1.43744e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47544e+04 -8.89893e+04 1.26542e+06 2.93077e+02 -6.52061e+02 Constr. rmsd 3.01769e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35619999 vol min/aver 0.323! load imb.: force 12.4% pme mesh/force 1.108 Step Time 35620000 71240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39589e+03 2.44037e+04 1.81674e+04 1.88235e+02 3.47734e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55120e+04 -1.70035e+03 -2.59175e+05 6.26529e+02 -1.44105e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54665e+04 -8.86383e+04 1.26556e+06 2.96888e+02 1.77915e+01 Constr. rmsd 3.00510e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35620999 vol min/aver 0.313! load imb.: force 12.9% pme mesh/force 1.103 Step Time 35621000 71242.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43599e+03 2.43000e+04 1.81455e+04 2.14926e+02 3.49569e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56672e+04 -2.09575e+03 -2.59007e+05 6.26637e+02 -1.44217e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45022e+04 -8.97144e+04 1.26567e+06 2.91727e+02 1.95783e+02 Constr. rmsd 2.98226e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35621999 vol min/aver 0.339! load imb.: force 10.3% pme mesh/force 1.094 Step Time 35622000 71244.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53289e+03 2.40975e+04 1.82205e+04 1.69949e+02 3.51611e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56852e+04 -1.63961e+03 -2.59967e+05 6.36274e+02 -1.44748e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50386e+04 -8.97099e+04 1.26572e+06 2.94598e+02 4.95020e+02 Constr. rmsd 2.87427e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35622999 vol min/aver 0.324! load imb.: force 9.1% pme mesh/force 1.076 Step Time 35623000 71246.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52534e+03 2.37872e+04 1.81311e+04 1.99105e+02 3.50080e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54670e+04 -1.56477e+03 -2.60140e+05 6.31535e+02 -1.45463e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52315e+04 -9.02311e+04 1.26593e+06 2.95631e+02 2.55018e+02 Constr. rmsd 2.99406e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35623999 vol min/aver 0.329! load imb.: force 11.8% pme mesh/force 1.056 Step Time 35624000 71248.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38654e+03 2.44602e+04 1.81077e+04 1.97422e+02 3.38103e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57467e+04 -2.47849e+03 -2.58973e+05 6.33046e+02 -1.44539e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46419e+04 -8.98968e+04 1.26588e+06 2.92475e+02 8.59618e+01 Constr. rmsd 2.98396e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35624999 vol min/aver 0.333! load imb.: force 13.0% pme mesh/force 1.108 Step Time 35625000 71250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40141e+03 2.42287e+04 1.82560e+04 1.99089e+02 3.49285e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55901e+04 -2.34501e+03 -2.59233e+05 6.05547e+02 -1.44804e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52068e+04 -8.95971e+04 1.26597e+06 2.95498e+02 2.87105e+01 Constr. rmsd 3.01036e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35625999 vol min/aver 0.324! load imb.: force 12.0% pme mesh/force 1.066 Step Time 35626000 71252.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39471e+03 2.44244e+04 1.81022e+04 1.98171e+02 3.40635e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56766e+04 -1.59707e+03 -2.59773e+05 6.60080e+02 -1.44508e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46269e+04 -8.98812e+04 1.26592e+06 2.92394e+02 4.25537e+01 Constr. rmsd 2.97202e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35626999 vol min/aver 0.333! load imb.: force 8.9% pme mesh/force 1.075 Step Time 35627000 71254.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45819e+03 2.43488e+04 1.82064e+04 2.09946e+02 3.54823e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58345e+04 -2.03538e+03 -2.59127e+05 5.99543e+02 -1.43957e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48739e+04 -8.90832e+04 1.26590e+06 2.93717e+02 5.72218e+02 Constr. rmsd 2.98777e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35627999 vol min/aver 0.330! load imb.: force 12.4% pme mesh/force 1.039 Step Time 35628000 71256.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36742e+03 2.42489e+04 1.81213e+04 1.91879e+02 3.42765e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56805e+04 -1.48228e+03 -2.60312e+05 6.24159e+02 -1.45132e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56129e+04 -8.95194e+04 1.26593e+06 2.97672e+02 -1.88333e+02 Constr. rmsd 2.94072e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35628999 vol min/aver 0.319! load imb.: force 12.3% pme mesh/force 1.083 Step Time 35629000 71258.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50037e+03 2.38253e+04 1.80398e+04 1.79309e+02 3.51648e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56844e+04 -2.40817e+03 -2.59276e+05 6.10747e+02 -1.45328e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48167e+04 -9.05113e+04 1.26610e+06 2.93410e+02 1.88261e+02 Constr. rmsd 2.86901e-06 DD step 35629999 vol min/aver 0.322 load imb.: force 9.0% pme mesh/force 1.104 Step Time 35630000 71260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46401e+03 2.39517e+04 1.79840e+04 1.86886e+02 3.48753e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58902e+04 -2.78767e+03 -2.59264e+05 5.99849e+02 -1.45488e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44659e+04 -9.10217e+04 1.26610e+06 2.91533e+02 -2.62625e+02 Constr. rmsd 2.95087e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35630999 vol min/aver 0.304! load imb.: force 12.7% pme mesh/force 1.089 Step Time 35631000 71262.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31068e+03 2.40343e+04 1.80408e+04 2.21141e+02 3.54163e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58774e+04 -2.14981e+03 -2.59726e+05 6.18143e+02 -1.45231e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54435e+04 -8.97880e+04 1.26619e+06 2.96766e+02 1.99277e+02 Constr. rmsd 2.93429e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35631999 vol min/aver 0.311! load imb.: force 11.4% pme mesh/force 1.106 Step Time 35632000 71264.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51858e+03 2.44499e+04 1.80099e+04 1.59659e+02 3.51106e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59141e+04 -2.91771e+03 -2.58286e+05 6.67525e+02 -1.43973e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59029e+04 -8.80702e+04 1.26637e+06 2.99224e+02 3.20902e+02 Constr. rmsd 3.06001e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35632999 vol min/aver 0.318! load imb.: force 11.9% pme mesh/force 1.110 Step Time 35633000 71266.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48626e+03 2.42278e+04 1.79681e+04 1.96310e+02 3.39900e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59036e+04 -2.57581e+03 -2.59009e+05 6.26179e+02 -1.44778e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52355e+04 -8.95425e+04 1.26631e+06 2.95652e+02 3.38217e+02 Constr. rmsd 3.10463e-06 DD step 35633999 vol min/aver 0.333 load imb.: force 14.4% pme mesh/force 1.073 Step Time 35634000 71268.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30663e+03 2.41017e+04 1.78791e+04 2.22774e+02 3.41881e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58828e+04 -2.08357e+03 -2.59876e+05 6.04534e+02 -1.45543e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55972e+04 -8.99460e+04 1.26622e+06 2.97588e+02 -6.22546e+01 Constr. rmsd 2.97216e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35634999 vol min/aver 0.339! load imb.: force 7.8% pme mesh/force 1.094 Step Time 35635000 71270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53482e+03 2.45149e+04 1.80931e+04 1.61648e+02 3.52182e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59010e+04 -2.90382e+03 -2.58021e+05 6.21261e+02 -1.43577e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56098e+04 -8.79668e+04 1.26638e+06 2.97656e+02 -3.42240e+02 Constr. rmsd 3.00729e-06 DD step 35635999 vol min/aver 0.331 load imb.: force 9.3% pme mesh/force 1.074 Step Time 35636000 71272.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50888e+03 2.40877e+04 1.79417e+04 1.84640e+02 3.40339e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60384e+04 -2.23801e+03 -2.59293e+05 6.41455e+02 -1.44725e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57229e+04 -8.90017e+04 1.26638e+06 2.98261e+02 -3.54456e+01 Constr. rmsd 3.18777e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35636999 vol min/aver 0.321! load imb.: force 10.4% pme mesh/force 1.073 Step Time 35637000 71274.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42580e+03 2.44680e+04 1.80291e+04 1.83940e+02 3.44270e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57942e+04 -2.05273e+03 -2.59138e+05 5.91310e+02 -1.44255e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55787e+04 -8.86766e+04 1.26638e+06 2.97489e+02 2.03971e+02 Constr. rmsd 2.97295e-06 DD step 35637999 vol min/aver 0.314 load imb.: force 9.9% pme mesh/force 1.069 Step Time 35638000 71276.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49967e+03 2.45736e+04 1.78155e+04 2.11110e+02 3.42432e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60268e+04 -2.38097e+03 -2.59218e+05 6.23351e+02 -1.44425e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56366e+04 -8.87883e+04 1.26650e+06 2.97799e+02 -7.01808e+01 Constr. rmsd 2.99240e-06 DD step 35638999 vol min/aver 0.331 load imb.: force 14.4% pme mesh/force 1.092 Step Time 35639000 71278.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26176e+03 2.42941e+04 1.79549e+04 2.12956e+02 3.53649e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59704e+04 -2.26958e+03 -2.59435e+05 6.22976e+02 -1.44851e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49751e+04 -8.98762e+04 1.26660e+06 2.94258e+02 4.07937e+02 Constr. rmsd 3.06174e-06 DD step 35639999 vol min/aver 0.322 load imb.: force 8.5% pme mesh/force 1.060 Step Time 35640000 71280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71560e+03 2.42378e+04 1.79738e+04 1.69001e+02 3.42856e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60069e+04 -2.26573e+03 -2.58470e+05 6.31571e+02 -1.43572e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55015e+04 -8.80706e+04 1.26652e+06 2.97076e+02 -2.61284e+02 Constr. rmsd 3.03805e-06 DD step 35640999 vol min/aver 0.321 load imb.: force 9.0% pme mesh/force 1.105 Step Time 35641000 71282.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47979e+03 2.43443e+04 1.80386e+04 1.62807e+02 3.42383e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61461e+04 -2.25357e+03 -2.59108e+05 6.02953e+02 -1.44163e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53509e+04 -8.88122e+04 1.26650e+06 2.96270e+02 -3.09632e+02 Constr. rmsd 2.97841e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35641999 vol min/aver 0.328! load imb.: force 11.0% pme mesh/force 1.103 Step Time 35642000 71284.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38677e+03 2.44966e+04 1.76893e+04 1.80982e+02 3.40672e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59632e+04 -2.30106e+03 -2.59690e+05 6.30701e+02 -1.45237e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53456e+04 -8.98910e+04 1.26666e+06 2.96241e+02 8.05142e+01 Constr. rmsd 2.87996e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35642999 vol min/aver 0.326! load imb.: force 14.0% pme mesh/force 1.066 Step Time 35643000 71286.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48126e+03 2.42103e+04 1.77647e+04 1.73098e+02 3.52730e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57048e+04 -2.54064e+03 -2.59125e+05 6.84253e+02 -1.45119e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52149e+04 -8.99045e+04 1.26669e+06 2.95542e+02 -2.20691e+02 Constr. rmsd 2.96635e-06 DD step 35643999 vol min/aver 0.336 load imb.: force 10.9% pme mesh/force 1.096 Step Time 35644000 71288.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37397e+03 2.42335e+04 1.81010e+04 1.65027e+02 3.34455e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55479e+04 -2.64216e+03 -2.58793e+05 6.10799e+02 -1.45058e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45959e+04 -9.04621e+04 1.26675e+06 2.92228e+02 -1.77520e+02 Constr. rmsd 3.02945e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35644999 vol min/aver 0.332! load imb.: force 11.0% pme mesh/force 1.072 Step Time 35645000 71290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52969e+03 2.45281e+04 1.78927e+04 1.81803e+02 3.33993e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58439e+04 -1.59595e+03 -2.60718e+05 6.34372e+02 -1.45364e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50030e+04 -9.03609e+04 1.26682e+06 2.94408e+02 3.37563e+02 Constr. rmsd 2.89034e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35645999 vol min/aver 0.328! load imb.: force 10.2% pme mesh/force 1.123 Step Time 35646000 71292.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35371e+03 2.38865e+04 1.79609e+04 1.51914e+02 3.55654e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62498e+04 -1.89509e+03 -2.60152e+05 6.32985e+02 -1.45254e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51139e+04 -9.01406e+04 1.26687e+06 2.95001e+02 4.78676e+02 Constr. rmsd 3.03328e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35646999 vol min/aver 0.321! load imb.: force 12.5% pme mesh/force 1.081 Step Time 35647000 71294.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40725e+03 2.44377e+04 1.79137e+04 2.06555e+02 3.50281e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60901e+04 -2.27092e+03 -2.59706e+05 6.09320e+02 -1.44810e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49465e+04 -8.98631e+04 1.26690e+06 2.94105e+02 6.10012e+01 Constr. rmsd 2.95104e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35647999 vol min/aver 0.337! load imb.: force 12.2% pme mesh/force 1.084 Step Time 35648000 71296.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51318e+03 2.43439e+04 1.80143e+04 1.44779e+02 3.49183e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59850e+04 -2.99883e+03 -2.58618e+05 6.10213e+02 -1.44513e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52138e+04 -8.92994e+04 1.26701e+06 2.95536e+02 7.06738e+01 Constr. rmsd 3.00467e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35648999 vol min/aver 0.337! load imb.: force 9.6% pme mesh/force 1.111 Step Time 35649000 71298.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48211e+03 2.45442e+04 1.80192e+04 1.71189e+02 3.36600e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56485e+04 -2.29227e+03 -2.59103e+05 6.11124e+02 -1.44553e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49846e+04 -8.95688e+04 1.26690e+06 2.94309e+02 1.77188e+02 Constr. rmsd 3.04821e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35649999 vol min/aver 0.329! load imb.: force 9.5% pme mesh/force 1.091 Step Time 35650000 71300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62229e+03 2.39918e+04 1.78683e+04 1.87226e+02 3.48503e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62850e+04 -1.93592e+03 -2.60236e+05 6.16384e+02 -1.45116e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51043e+04 -9.00115e+04 1.26701e+06 2.94950e+02 -8.53654e+01 Constr. rmsd 2.98382e-06 DD step 35650999 vol min/aver 0.338 load imb.: force 9.5% pme mesh/force 1.115 Step Time 35651000 71302.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58200e+03 2.41346e+04 1.79936e+04 2.27747e+02 3.34882e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60641e+04 -2.25547e+03 -2.59756e+05 6.37585e+02 -1.45023e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58553e+04 -8.91679e+04 1.26699e+06 2.98970e+02 -2.34648e+02 Constr. rmsd 3.12216e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35651999 vol min/aver 0.336! load imb.: force 8.5% pme mesh/force 1.099 Step Time 35652000 71304.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53136e+03 2.46355e+04 1.79957e+04 1.72762e+02 3.37303e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57325e+04 -2.10288e+03 -2.59063e+05 6.58925e+02 -1.44066e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45557e+04 -8.95100e+04 1.26697e+06 2.92013e+02 -2.01136e+02 Constr. rmsd 2.88259e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35652999 vol min/aver 0.340! load imb.: force 8.0% pme mesh/force 1.074 Step Time 35653000 71306.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57046e+03 2.40747e+04 1.81172e+04 2.10494e+02 3.40764e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60211e+04 -2.67626e+03 -2.58536e+05 6.00790e+02 -1.44209e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50380e+04 -8.91713e+04 1.26694e+06 2.94595e+02 -7.93030e+02 Constr. rmsd 2.98785e-06 DD step 35653999 vol min/aver 0.330 load imb.: force 11.3% pme mesh/force 1.046 Step Time 35654000 71308.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44837e+03 2.44688e+04 1.82320e+04 1.65273e+02 3.49941e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59328e+04 -2.02060e+03 -2.59378e+05 6.25184e+02 -1.44026e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47697e+04 -8.92567e+04 1.26699e+06 2.93159e+02 -2.33748e+01 Constr. rmsd 2.94644e-06 DD step 35654999 vol min/aver 0.318 load imb.: force 13.8% pme mesh/force 1.072 Step Time 35655000 71310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50169e+03 2.43554e+04 1.79861e+04 1.81345e+02 3.41899e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57707e+04 -1.89514e+03 -2.59470e+05 6.64893e+02 -1.44486e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54197e+04 -8.90666e+04 1.26720e+06 2.96638e+02 2.18552e+02 Constr. rmsd 3.01706e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35655999 vol min/aver 0.335! load imb.: force 11.8% pme mesh/force 1.074 Step Time 35656000 71312.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42902e+03 2.50085e+04 1.80636e+04 1.74245e+02 3.46061e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56373e+04 -2.55396e+03 -2.58674e+05 6.10113e+02 -1.43844e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51094e+04 -8.87350e+04 1.26723e+06 2.94977e+02 1.35490e+02 Constr. rmsd 2.94484e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35656999 vol min/aver 0.333! load imb.: force 9.8% pme mesh/force 1.054 Step Time 35657000 71314.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52365e+03 2.49316e+04 1.78728e+04 1.85727e+02 3.38834e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55924e+04 -2.19593e+03 -2.58855e+05 6.35138e+02 -1.43921e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53913e+04 -8.85300e+04 1.26726e+06 2.96486e+02 -1.64587e+02 Constr. rmsd 3.03886e-06 DD step 35657999 vol min/aver 0.305 load imb.: force 8.4% pme mesh/force 1.096 Step Time 35658000 71316.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31849e+03 2.45261e+04 1.79060e+04 1.82601e+02 3.47474e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57131e+04 -2.71467e+03 -2.58411e+05 6.48406e+02 -1.44357e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52686e+04 -8.90880e+04 1.26730e+06 2.95829e+02 2.62870e+02 Constr. rmsd 2.98567e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35658999 vol min/aver 0.322! load imb.: force 7.9% pme mesh/force 1.063 Step Time 35659000 71318.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51855e+03 2.42598e+04 1.80484e+04 1.67712e+02 3.43910e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58623e+04 -2.82522e+03 -2.58125e+05 6.19252e+02 -1.44035e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61062e+04 -8.79287e+04 1.26743e+06 3.00313e+02 -1.48394e+02 Constr. rmsd 3.07759e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35659999 vol min/aver 0.338! load imb.: force 13.7% pme mesh/force 1.087 Step Time 35660000 71320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37674e+03 2.41069e+04 1.79266e+04 1.74515e+02 3.55054e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60422e+04 -2.34092e+03 -2.59209e+05 6.02085e+02 -1.44770e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49006e+04 -8.98694e+04 1.26729e+06 2.93860e+02 5.45357e+01 Constr. rmsd 2.99176e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35660999 vol min/aver 0.323! load imb.: force 15.0% pme mesh/force 1.063 Step Time 35661000 71322.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37559e+03 2.43321e+04 1.79080e+04 1.41257e+02 3.45980e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59749e+04 -2.95955e+03 -2.58544e+05 6.30967e+02 -1.44681e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54165e+04 -8.92644e+04 1.26737e+06 2.96621e+02 1.46454e+02 Constr. rmsd 3.03750e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35661999 vol min/aver 0.334! load imb.: force 9.4% pme mesh/force 1.079 Step Time 35662000 71324.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62953e+03 2.41108e+04 1.80374e+04 2.24305e+02 3.47280e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58503e+04 -1.79616e+03 -2.59603e+05 6.40083e+02 -1.44434e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50954e+04 -8.93384e+04 1.26746e+06 2.94902e+02 5.78972e+02 Constr. rmsd 2.92567e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35662999 vol min/aver 0.344! load imb.: force 11.2% pme mesh/force 1.099 Step Time 35663000 71326.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29715e+03 2.43081e+04 1.81417e+04 1.99818e+02 3.53939e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57743e+04 -3.15912e+03 -2.58289e+05 6.30232e+02 -1.44557e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50020e+04 -8.95551e+04 1.26735e+06 2.94402e+02 -1.63786e+02 Constr. rmsd 2.99510e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35663999 vol min/aver 0.320! load imb.: force 9.2% pme mesh/force 1.075 Step Time 35664000 71328.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.18389e+03 2.45997e+04 1.81063e+04 1.58820e+02 3.53788e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57548e+04 -2.67647e+03 -2.58937e+05 6.39769e+02 -1.44632e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50482e+04 -8.95841e+04 1.26743e+06 2.94650e+02 1.02765e+02 Constr. rmsd 2.87310e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35664999 vol min/aver 0.329! load imb.: force 9.8% pme mesh/force 1.084 Step Time 35665000 71330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45718e+03 2.43155e+04 1.79705e+04 1.84804e+02 3.39687e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57652e+04 -1.30243e+03 -2.60803e+05 6.35286e+02 -1.45380e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53896e+04 -8.99902e+04 1.26751e+06 2.96477e+02 2.55213e+02 Constr. rmsd 2.99499e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35665999 vol min/aver 0.319! load imb.: force 11.6% pme mesh/force 1.052 Step Time 35666000 71332.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45609e+03 2.43521e+04 1.80748e+04 1.72610e+02 3.41919e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56124e+04 -2.38932e+03 -2.58843e+05 6.18786e+02 -1.44527e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50883e+04 -8.94383e+04 1.26743e+06 2.94864e+02 4.72741e+01 Constr. rmsd 3.01684e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35666999 vol min/aver 0.321! load imb.: force 15.1% pme mesh/force 1.079 Step Time 35667000 71334.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57315e+03 2.46184e+04 1.80846e+04 1.55794e+02 3.50464e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59298e+04 -2.63805e+03 -2.58324e+05 6.63690e+02 -1.43432e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54726e+04 -8.79591e+04 1.26738e+06 2.96921e+02 -2.65061e+02 Constr. rmsd 3.01936e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35667999 vol min/aver 0.331! load imb.: force 12.3% pme mesh/force 1.066 Step Time 35668000 71336.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45614e+03 2.40984e+04 1.79501e+04 1.89037e+02 3.37246e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54252e+04 -1.26502e+03 -2.60370e+05 6.40296e+02 -1.45503e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46638e+04 -9.08393e+04 1.26762e+06 2.92592e+02 1.11706e+02 Constr. rmsd 2.89257e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35668999 vol min/aver 0.330! load imb.: force 11.8% pme mesh/force 1.047 Step Time 35669000 71338.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58228e+03 2.42058e+04 1.80892e+04 1.98792e+02 3.44864e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55620e+04 -2.34038e+03 -2.58758e+05 6.27833e+02 -1.44384e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50342e+04 -8.93495e+04 1.26777e+06 2.94575e+02 2.78662e+01 Constr. rmsd 2.93635e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35669999 vol min/aver 0.319! load imb.: force 12.5% pme mesh/force 1.096 Step Time 35670000 71340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46430e+03 2.46464e+04 1.78887e+04 1.58526e+02 3.39311e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57117e+04 -2.24942e+03 -2.59000e+05 5.97665e+02 -1.44389e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58928e+04 -8.84960e+04 1.26773e+06 2.99170e+02 2.45368e+02 Constr. rmsd 3.09971e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35670999 vol min/aver 0.334! load imb.: force 10.0% pme mesh/force 1.052 Step Time 35671000 71342.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44677e+03 2.39960e+04 1.81457e+04 2.16201e+02 3.49458e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56213e+04 -2.30245e+03 -2.58002e+05 5.87073e+02 -1.43797e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52313e+04 -8.85657e+04 1.26778e+06 2.95630e+02 -1.95826e+02 Constr. rmsd 2.96947e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35671999 vol min/aver 0.337! load imb.: force 9.2% pme mesh/force 1.069 Step Time 35672000 71344.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48325e+03 2.47194e+04 1.80449e+04 1.85776e+02 3.36274e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55781e+04 -2.49466e+03 -2.57804e+05 6.15198e+02 -1.43309e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47715e+04 -8.85373e+04 1.26778e+06 2.93169e+02 -5.29136e+02 Constr. rmsd 3.02056e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35672999 vol min/aver 0.327! load imb.: force 10.5% pme mesh/force 1.100 Step Time 35673000 71346.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45671e+03 2.45326e+04 1.82151e+04 1.95373e+02 3.49170e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56779e+04 -2.19303e+03 -2.59176e+05 6.23908e+02 -1.44175e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55325e+04 -8.86429e+04 1.26792e+06 2.97242e+02 5.19611e+02 Constr. rmsd 2.94434e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35673999 vol min/aver 0.329! load imb.: force 9.3% pme mesh/force 1.106 Step Time 35674000 71348.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59840e+03 2.43823e+04 1.81387e+04 1.48998e+02 3.50586e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57787e+04 -1.00154e+03 -2.59661e+05 6.26302e+02 -1.43484e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56387e+04 -8.78448e+04 1.26786e+06 2.97810e+02 4.24240e+01 Constr. rmsd 3.05474e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35674999 vol min/aver 0.327! load imb.: force 7.3% pme mesh/force 1.107 Step Time 35675000 71350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35569e+03 2.42597e+04 1.80000e+04 1.67485e+02 3.47854e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59789e+04 -1.20646e+03 -2.60162e+05 6.08562e+02 -1.44520e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52452e+04 -8.92745e+04 1.26791e+06 2.95704e+02 5.22375e+02 Constr. rmsd 3.08788e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35675999 vol min/aver 0.317! load imb.: force 10.1% pme mesh/force 1.132 Step Time 35676000 71352.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34488e+03 2.41808e+04 1.80978e+04 1.84516e+02 3.36212e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55418e+04 -2.15411e+03 -2.59494e+05 6.76854e+02 -1.45260e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51380e+04 -9.01217e+04 1.26784e+06 2.95130e+02 -3.81735e+02 Constr. rmsd 2.94596e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35676999 vol min/aver 0.320! load imb.: force 8.4% pme mesh/force 1.108 Step Time 35677000 71354.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39371e+03 2.39745e+04 1.79526e+04 1.83356e+02 3.53328e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60381e+04 -2.12153e+03 -2.59581e+05 6.08851e+02 -1.45018e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47632e+04 -9.02550e+04 1.26784e+06 2.93124e+02 4.21996e+02 Constr. rmsd 2.98118e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35677999 vol min/aver 0.344! load imb.: force 10.7% pme mesh/force 1.113 Step Time 35678000 71356.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55172e+03 2.40324e+04 1.79274e+04 1.82693e+02 3.48014e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58400e+04 -2.26826e+03 -2.59368e+05 6.09673e+02 -1.45012e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48771e+04 -9.01350e+04 1.26803e+06 2.93734e+02 -4.05864e+01 Constr. rmsd 3.00932e-06 DD step 35678999 vol min/aver 0.335 load imb.: force 10.9% pme mesh/force 1.096 Step Time 35679000 71358.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54414e+03 2.44450e+04 1.79013e+04 1.88423e+02 3.42061e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60776e+04 -2.08682e+03 -2.59751e+05 6.50952e+02 -1.44610e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52581e+04 -8.93514e+04 1.26800e+06 2.95773e+02 1.78221e+02 Constr. rmsd 2.94587e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35679999 vol min/aver 0.324! load imb.: force 9.4% pme mesh/force 1.126 Step Time 35680000 71360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59616e+03 2.48771e+04 1.77891e+04 1.73045e+02 3.34654e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57742e+04 -1.84771e+03 -2.59629e+05 6.38056e+02 -1.44282e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48093e+04 -8.94729e+04 1.26814e+06 2.93371e+02 -5.16780e+01 Constr. rmsd 2.96663e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35680999 vol min/aver 0.333! load imb.: force 8.4% pme mesh/force 1.118 Step Time 35681000 71362.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44388e+03 2.38437e+04 1.79864e+04 2.43774e+02 3.45073e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59697e+04 -2.34138e+03 -2.59780e+05 5.90693e+02 -1.45593e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52485e+04 -9.03440e+04 1.26827e+06 2.95722e+02 3.73725e+02 Constr. rmsd 2.91398e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35681999 vol min/aver 0.320! load imb.: force 9.7% pme mesh/force 1.089 Step Time 35682000 71364.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48476e+03 2.39941e+04 1.79958e+04 1.80655e+02 3.49781e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59211e+04 -2.15852e+03 -2.59725e+05 6.37935e+02 -1.45172e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55859e+04 -8.95857e+04 1.26827e+06 2.97527e+02 1.83942e+02 Constr. rmsd 2.98087e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 35682999 vol min/aver 0.329! load imb.: force 9.9% pme mesh/force 1.075 Step Time 35683000 71366.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62790e+03 2.37766e+04 1.79697e+04 1.63341e+02 3.47033e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57500e+04 -2.66749e+03 -2.59224e+05 6.39756e+02 -1.45494e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54017e+04 -9.00919e+04 1.26835e+06 2.96542e+02 -7.85898e+01 Constr. rmsd 2.95587e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 35683999 vol min/aver 0.334! load imb.: force 10.5% pme mesh/force 1.103 Step Time 35684000 71368.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48764e+03 2.42044e+04 1.77978e+04 1.64657e+02 3.43688e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59675e+04 -3.16531e+03 -2.59108e+05 6.11374e+02 -1.45603e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44251e+04 -9.11782e+04 1.26849e+06 2.91314e+02 -2.67004e+02 Constr. rmsd 2.92972e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35684999 vol min/aver 0.320! load imb.: force 11.7% pme mesh/force 1.119 Step Time 35685000 71370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54282e+03 2.42312e+04 1.80972e+04 1.34523e+02 3.43412e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60293e+04 -2.51859e+03 -2.59498e+05 6.24495e+02 -1.44923e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55036e+04 -8.94197e+04 1.26845e+06 2.97087e+02 -2.82990e+02 Constr. rmsd 2.82150e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35685999 vol min/aver 0.320! load imb.: force 12.3% pme mesh/force 1.048 Step Time 35686000 71372.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57246e+03 2.38594e+04 1.79637e+04 2.05243e+02 3.45952e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57157e+04 -2.93026e+03 -2.58781e+05 5.92475e+02 -1.45343e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51155e+04 -9.02273e+04 1.26836e+06 2.95010e+02 -3.02852e+02 Constr. rmsd 2.96192e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35686999 vol min/aver 0.332! load imb.: force 11.8% pme mesh/force 1.096 Step Time 35687000 71374.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46395e+03 2.43809e+04 1.79379e+04 2.27758e+02 3.47629e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58205e+04 -2.85451e+03 -2.58405e+05 6.20429e+02 -1.44331e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46849e+04 -8.96465e+04 1.26842e+06 2.92705e+02 -1.34688e+02 Constr. rmsd 2.95852e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35687999 vol min/aver 0.344! load imb.: force 14.0% pme mesh/force 1.097 Step Time 35688000 71376.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43084e+03 2.44597e+04 1.78910e+04 1.79478e+02 3.44973e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57378e+04 -3.01930e+03 -2.58127e+05 5.75406e+02 -1.44422e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54415e+04 -8.89805e+04 1.26835e+06 2.96755e+02 -9.04757e+00 Constr. rmsd 2.87793e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35688999 vol min/aver 0.330! load imb.: force 8.3% pme mesh/force 1.109 Step Time 35689000 71378.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37502e+03 2.44645e+04 1.81125e+04 1.96544e+02 3.39956e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58317e+04 -2.18089e+03 -2.59323e+05 5.74110e+02 -1.44550e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51372e+04 -8.94128e+04 1.26857e+06 2.95126e+02 4.40965e+02 Constr. rmsd 2.97864e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35689999 vol min/aver 0.331! load imb.: force 13.9% pme mesh/force 1.046 Step Time 35690000 71380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33165e+03 2.42082e+04 1.80207e+04 1.63149e+02 3.42690e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59107e+04 -2.16654e+03 -2.59296e+05 6.29702e+02 -1.44772e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50305e+04 -8.97413e+04 1.26859e+06 2.94555e+02 -2.33859e+02 Constr. rmsd 2.93939e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35690999 vol min/aver 0.312! load imb.: force 11.6% pme mesh/force 1.124 Step Time 35691000 71382.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30706e+03 2.44758e+04 1.79504e+04 2.07860e+02 3.41920e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58204e+04 -2.14946e+03 -2.59451e+05 6.42330e+02 -1.44778e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43805e+04 -9.03972e+04 1.26859e+06 2.91076e+02 5.63630e+01 Constr. rmsd 3.00699e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35691999 vol min/aver 0.317! load imb.: force 9.5% pme mesh/force 1.110 Step Time 35692000 71384.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49802e+03 2.43428e+04 1.80067e+04 1.98811e+02 3.56072e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59761e+04 -2.74022e+03 -2.58996e+05 6.00380e+02 -1.44553e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50158e+04 -8.95369e+04 1.26864e+06 2.94476e+02 1.02823e+01 Constr. rmsd 3.03540e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35692999 vol min/aver 0.329! load imb.: force 8.4% pme mesh/force 1.069 Step Time 35693000 71386.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51070e+03 2.39067e+04 1.80136e+04 1.82191e+02 3.46651e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58736e+04 -2.41077e+03 -2.59143e+05 6.10376e+02 -1.44990e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50918e+04 -8.98985e+04 1.26880e+06 2.94883e+02 1.42341e+00 Constr. rmsd 2.90912e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35693999 vol min/aver 0.325! load imb.: force 10.7% pme mesh/force 1.134 Step Time 35694000 71388.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45761e+03 2.42081e+04 1.79618e+04 1.89940e+02 3.54980e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59305e+04 -2.32106e+03 -2.59355e+05 6.24916e+02 -1.44753e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58008e+04 -8.89526e+04 1.26864e+06 2.98678e+02 4.02169e+02 Constr. rmsd 3.03780e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35694999 vol min/aver 0.329! load imb.: force 9.1% pme mesh/force 1.134 Step Time 35695000 71390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59223e+03 2.41748e+04 1.80775e+04 1.64271e+02 3.38027e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61588e+04 -2.83592e+03 -2.58741e+05 5.67791e+02 -1.44461e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54725e+04 -8.89886e+04 1.26878e+06 2.96920e+02 -1.02268e+02 Constr. rmsd 2.83352e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35695999 vol min/aver 0.318! load imb.: force 10.9% pme mesh/force 1.112 Step Time 35696000 71392.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57177e+03 2.41066e+04 1.80157e+04 1.85352e+02 3.47084e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58960e+04 -2.97229e+03 -2.58264e+05 6.48392e+02 -1.44342e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50933e+04 -8.92486e+04 1.26874e+06 2.94891e+02 -2.46877e+02 Constr. rmsd 3.03897e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35696999 vol min/aver 0.317! load imb.: force 9.7% pme mesh/force 1.120 Step Time 35697000 71394.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58175e+03 2.42670e+04 1.81622e+04 1.63923e+02 3.57491e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59440e+04 -2.24749e+03 -2.59316e+05 6.30474e+02 -1.44239e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52772e+04 -8.89622e+04 1.26872e+06 2.95875e+02 8.10455e+00 Constr. rmsd 2.95154e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35697999 vol min/aver 0.312! load imb.: force 9.3% pme mesh/force 1.101 Step Time 35698000 71396.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47777e+03 2.42977e+04 1.79974e+04 1.93829e+02 3.50159e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59565e+04 -2.27351e+03 -2.58847e+05 6.09511e+02 -1.44086e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43715e+04 -8.97145e+04 1.26861e+06 2.91027e+02 -4.31735e+02 Constr. rmsd 3.15392e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35698999 vol min/aver 0.301! load imb.: force 9.5% pme mesh/force 1.138 Step Time 35699000 71398.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60345e+03 2.43786e+04 1.77420e+04 2.18876e+02 3.39492e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59578e+04 -2.54431e+03 -2.58663e+05 6.55197e+02 -1.44256e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51291e+04 -8.91273e+04 1.26884e+06 2.95083e+02 1.01214e+02 Constr. rmsd 3.04378e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35699999 vol min/aver 0.322! load imb.: force 10.2% pme mesh/force 1.132 Step Time 35700000 71400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59220e+03 2.44205e+04 1.79454e+04 1.74524e+02 3.50118e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59457e+04 -2.44623e+03 -2.59245e+05 6.44433e+02 -1.44468e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54365e+04 -8.90312e+04 1.26886e+06 2.96728e+02 3.09377e+02 Constr. rmsd 2.88200e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35700999 vol min/aver 0.319! load imb.: force 12.7% pme mesh/force 1.103 Step Time 35701000 71402.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58527e+03 2.44338e+04 1.78813e+04 1.57299e+02 3.45366e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60201e+04 -2.57183e+03 -2.58779e+05 6.08704e+02 -1.44211e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49879e+04 -8.92229e+04 1.26892e+06 2.94327e+02 -4.80550e+02 Constr. rmsd 3.03775e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35701999 vol min/aver 0.327! load imb.: force 11.3% pme mesh/force 1.081 Step Time 35702000 71404.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55692e+03 2.41175e+04 1.78602e+04 1.88184e+02 3.44866e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57451e+04 -2.83015e+03 -2.58587e+05 6.18848e+02 -1.44882e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48769e+04 -9.00049e+04 1.26902e+06 2.93733e+02 1.18705e+02 Constr. rmsd 2.96082e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35702999 vol min/aver 0.321! load imb.: force 9.5% pme mesh/force 1.118 Step Time 35703000 71406.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44084e+03 2.42737e+04 1.78924e+04 1.45238e+02 3.41582e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60619e+04 -2.37606e+03 -2.59654e+05 5.88765e+02 -1.45211e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47263e+04 -9.04852e+04 1.26922e+06 2.92927e+02 1.34934e+02 Constr. rmsd 3.05925e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35703999 vol min/aver 0.312! load imb.: force 10.5% pme mesh/force 1.094 Step Time 35704000 71408.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36063e+03 2.48157e+04 1.78807e+04 1.90458e+02 3.33378e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55560e+04 -2.91200e+03 -2.58223e+05 6.32874e+02 -1.44364e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50338e+04 -8.93307e+04 1.26912e+06 2.94572e+02 -2.05607e+02 Constr. rmsd 3.09172e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35704999 vol min/aver 0.310! load imb.: force 12.7% pme mesh/force 1.121 Step Time 35705000 71410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48000e+03 2.41863e+04 1.78224e+04 1.87426e+02 3.46728e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57882e+04 -2.83536e+03 -2.58349e+05 6.86779e+02 -1.44566e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47036e+04 -8.98625e+04 1.26913e+06 2.92805e+02 -8.64573e+01 Constr. rmsd 2.91939e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35705999 vol min/aver 0.333! load imb.: force 14.7% pme mesh/force 1.094 Step Time 35706000 71412.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62847e+03 2.44940e+04 1.79361e+04 1.80325e+02 3.49148e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61372e+04 -2.13432e+03 -2.59929e+05 6.37917e+02 -1.44558e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53389e+04 -8.92189e+04 1.26918e+06 2.96206e+02 2.31653e+02 Constr. rmsd 2.93673e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35706999 vol min/aver 0.315! load imb.: force 10.7% pme mesh/force 1.108 Step Time 35707000 71414.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54508e+03 2.46035e+04 1.80705e+04 1.63110e+02 3.45372e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58626e+04 -2.76181e+03 -2.59108e+05 6.33501e+02 -1.44538e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51109e+04 -8.94268e+04 1.26921e+06 2.94985e+02 -2.79642e+02 Constr. rmsd 3.00652e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35707999 vol min/aver 0.335! load imb.: force 9.8% pme mesh/force 1.121 Step Time 35708000 71416.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28295e+03 2.44914e+04 1.81534e+04 1.80738e+02 3.45560e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59178e+04 -3.03635e+03 -2.58165e+05 6.02100e+02 -1.44117e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62174e+04 -8.78997e+04 1.26907e+06 3.00908e+02 -4.82224e+02 Constr. rmsd 3.21992e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35708999 vol min/aver 0.325! load imb.: force 9.6% pme mesh/force 1.106 Step Time 35709000 71418.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54925e+03 2.45508e+04 1.80793e+04 1.91270e+02 3.30883e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56688e+04 -3.16646e+03 -2.57875e+05 6.40400e+02 -1.44053e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55358e+04 -8.85171e+04 1.26911e+06 2.97259e+02 -7.27828e+02 Constr. rmsd 3.06176e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35709999 vol min/aver 0.317! load imb.: force 14.4% pme mesh/force 1.083 Step Time 35710000 71420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37726e+03 2.47394e+04 1.78919e+04 1.81800e+02 3.37028e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57002e+04 -2.12877e+03 -2.59050e+05 6.01406e+02 -1.44317e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56628e+04 -8.86540e+04 1.26923e+06 2.97939e+02 2.30989e+02 Constr. rmsd 2.96327e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35710999 vol min/aver 0.319! load imb.: force 12.2% pme mesh/force 1.066 Step Time 35711000 71422.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46045e+03 2.44198e+04 1.81046e+04 1.87988e+02 3.35185e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59562e+04 -2.27842e+03 -2.59702e+05 5.91932e+02 -1.44907e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55104e+04 -8.93969e+04 1.26923e+06 2.97124e+02 -3.81357e+02 Constr. rmsd 2.95533e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35711999 vol min/aver 0.318! load imb.: force 10.0% pme mesh/force 1.114 Step Time 35712000 71424.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55433e+03 2.42649e+04 1.79868e+04 2.03107e+02 3.41429e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60387e+04 -2.51059e+03 -2.59558e+05 5.89589e+02 -1.45017e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55613e+04 -8.94557e+04 1.26941e+06 2.97396e+02 2.18807e+02 Constr. rmsd 2.99955e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35712999 vol min/aver 0.343! load imb.: force 13.2% pme mesh/force 1.094 Step Time 35713000 71426.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45138e+03 2.39942e+04 1.80511e+04 1.92447e+02 3.50033e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57458e+04 -2.36605e+03 -2.59734e+05 6.15294e+02 -1.45550e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47048e+04 -9.08449e+04 1.26951e+06 2.92811e+02 4.49877e+01 Constr. rmsd 3.01529e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35713999 vol min/aver 0.317! load imb.: force 12.0% pme mesh/force 1.101 Step Time 35714000 71428.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30833e+03 2.43637e+04 1.80889e+04 1.92164e+02 3.45775e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55965e+04 -3.07682e+03 -2.58413e+05 6.32071e+02 -1.44851e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53202e+04 -8.95304e+04 1.26956e+06 2.96105e+02 -9.59451e+01 Constr. rmsd 3.12431e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 35714999 vol min/aver 0.319! load imb.: force 8.9% pme mesh/force 1.112 Step Time 35715000 71430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38246e+03 2.44132e+04 1.79399e+04 2.04731e+02 3.39564e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57663e+04 -2.42623e+03 -2.59351e+05 6.14883e+02 -1.45060e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50442e+04 -9.00157e+04 1.26954e+06 2.94628e+02 1.71393e+02 Constr. rmsd 2.88057e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35715999 vol min/aver 0.314! load imb.: force 13.4% pme mesh/force 1.089 Step Time 35716000 71432.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37935e+03 2.45636e+04 1.80221e+04 1.98251e+02 3.38225e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59701e+04 -2.59731e+03 -2.58810e+05 5.96946e+02 -1.44295e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51365e+04 -8.91587e+04 1.26958e+06 2.95122e+02 -2.66951e+02 Constr. rmsd 2.93885e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35716999 vol min/aver 0.314! load imb.: force 8.1% pme mesh/force 1.114 Step Time 35717000 71434.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55326e+03 2.40463e+04 1.80166e+04 1.85409e+02 3.37773e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58604e+04 -2.88077e+03 -2.57690e+05 6.49958e+02 -1.43882e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44674e+04 -8.94142e+04 1.26946e+06 2.91541e+02 -3.07353e+02 Constr. rmsd 2.94892e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35717999 vol min/aver 0.315! load imb.: force 10.4% pme mesh/force 1.111 Step Time 35718000 71436.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69392e+03 2.42298e+04 1.80224e+04 1.72209e+02 3.42782e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60220e+04 -2.55330e+03 -2.59504e+05 5.75352e+02 -1.44913e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47391e+04 -9.01744e+04 1.26969e+06 2.92995e+02 5.32882e+00 Constr. rmsd 3.08707e-06 DD step 35718999 vol min/aver 0.323 load imb.: force 9.6% pme mesh/force 1.084 Step Time 35719000 71438.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34704e+03 2.45195e+04 1.80387e+04 1.66646e+02 3.55053e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59540e+04 -2.78646e+03 -2.59207e+05 6.59908e+02 -1.44757e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46360e+04 -9.01212e+04 1.26967e+06 2.92443e+02 4.12180e+00 Constr. rmsd 3.21946e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35719999 vol min/aver 0.325! load imb.: force 14.9% pme mesh/force 1.124 Step Time 35720000 71440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51342e+03 2.42829e+04 1.77981e+04 1.85661e+02 3.42857e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59862e+04 -2.18795e+03 -2.59404e+05 5.91625e+02 -1.44806e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54384e+04 -8.93671e+04 1.26968e+06 2.96738e+02 -6.85294e+01 Constr. rmsd 2.99570e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35720999 vol min/aver 0.324! load imb.: force 11.8% pme mesh/force 1.112 Step Time 35721000 71442.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33386e+03 2.45895e+04 1.81382e+04 1.56490e+02 3.44150e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57960e+04 -2.83436e+03 -2.58621e+05 5.76984e+02 -1.44423e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50704e+04 -8.93523e+04 1.26962e+06 2.94768e+02 -1.45158e+02 Constr. rmsd 2.99798e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35721999 vol min/aver 0.316! load imb.: force 12.7% pme mesh/force 1.110 Step Time 35722000 71444.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48747e+03 2.43545e+04 1.80747e+04 1.70903e+02 3.41105e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58263e+04 -2.30408e+03 -2.58844e+05 6.41387e+02 -1.44182e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58049e+04 -8.83772e+04 1.26951e+06 2.98700e+02 7.16676e+01 Constr. rmsd 2.94517e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35722999 vol min/aver 0.323! load imb.: force 10.0% pme mesh/force 1.106 Step Time 35723000 71446.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43232e+03 2.41903e+04 1.79478e+04 1.78038e+02 3.47830e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60380e+04 -2.29945e+03 -2.58599e+05 6.65279e+02 -1.43968e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54904e+04 -8.84776e+04 1.26950e+06 2.97017e+02 1.20474e+02 Constr. rmsd 3.03153e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35723999 vol min/aver 0.309! load imb.: force 9.7% pme mesh/force 1.096 Step Time 35724000 71448.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43680e+03 2.45040e+04 1.80532e+04 1.84769e+02 3.43527e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57829e+04 -2.41303e+03 -2.58670e+05 6.36856e+02 -1.44049e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56418e+04 -8.84073e+04 1.26961e+06 2.97827e+02 -1.32254e+02 Constr. rmsd 2.93559e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35724999 vol min/aver 0.307! load imb.: force 7.6% pme mesh/force 1.116 Step Time 35725000 71450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46321e+03 2.41204e+04 1.80584e+04 2.08511e+02 3.36326e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58173e+04 -1.95388e+03 -2.59721e+05 6.10922e+02 -1.45033e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46878e+04 -9.03450e+04 1.26966e+06 2.92721e+02 -1.24276e+02 Constr. rmsd 2.93089e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35725999 vol min/aver 0.323! load imb.: force 10.1% pme mesh/force 1.084 Step Time 35726000 71452.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28950e+03 2.39722e+04 1.77286e+04 1.87236e+02 3.44528e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59269e+04 -2.99819e+03 -2.58637e+05 6.09483e+02 -1.45476e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48670e+04 -9.06092e+04 1.26982e+06 2.93679e+02 -1.29049e+02 Constr. rmsd 2.89404e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35726999 vol min/aver 0.307! load imb.: force 7.6% pme mesh/force 1.082 Step Time 35727000 71454.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57181e+03 2.40047e+04 1.80564e+04 1.82053e+02 3.44074e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60338e+04 -2.31061e+03 -2.59200e+05 6.14100e+02 -1.44607e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46391e+04 -8.99676e+04 1.26984e+06 2.92460e+02 2.06458e+02 Constr. rmsd 2.91954e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 35727999 vol min/aver 0.316! load imb.: force 11.4% pme mesh/force 1.096 Step Time 35728000 71456.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54679e+03 2.41447e+04 1.82599e+04 2.01819e+02 3.48281e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59913e+04 -2.25629e+03 -2.60067e+05 6.95924e+02 -1.45000e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56828e+04 -8.93174e+04 1.26996e+06 2.98046e+02 -2.91052e+01 Constr. rmsd 2.96565e-06 DD step 35728999 vol min/aver 0.337 load imb.: force 11.0% pme mesh/force 1.079 Step Time 35729000 71458.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56990e+03 2.39068e+04 1.80298e+04 1.93461e+02 3.41906e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58026e+04 -1.63062e+03 -2.60891e+05 6.45370e+02 -1.45955e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50944e+04 -9.08606e+04 1.27001e+06 2.94897e+02 -2.63467e+02 Constr. rmsd 2.94142e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35729999 vol min/aver 0.323! load imb.: force 11.6% pme mesh/force 1.118 Step Time 35730000 71460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59055e+03 2.41726e+04 1.80092e+04 1.79320e+02 3.52368e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61631e+04 -2.38460e+03 -2.59336e+05 6.27484e+02 -1.44455e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49894e+04 -8.94656e+04 1.27019e+06 2.94335e+02 2.88578e+02 Constr. rmsd 2.91342e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 35730999 vol min/aver 0.331! load imb.: force 12.5% pme mesh/force 1.065 Step Time 35731000 71462.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48877e+03 2.44983e+04 1.79254e+04 1.99932e+02 3.48380e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58945e+04 -1.61627e+03 -2.59708e+05 6.10037e+02 -1.44223e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54328e+04 -8.87904e+04 1.27005e+06 2.96708e+02 7.83496e+02 Constr. rmsd 2.91917e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35731999 vol min/aver 0.324! load imb.: force 10.7% pme mesh/force 1.122 Step Time 35732000 71464.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53398e+03 2.42578e+04 1.79754e+04 1.94176e+02 3.43135e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59252e+04 -2.10349e+03 -2.58978e+05 6.41113e+02 -1.44122e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53079e+04 -8.88144e+04 1.26998e+06 2.96039e+02 -8.92869e+01 Constr. rmsd 3.08221e-06 DD step 35732999 vol min/aver 0.329 load imb.: force 10.3% pme mesh/force 1.066 Step Time 35733000 71466.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46877e+03 2.45939e+04 1.79785e+04 1.79719e+02 3.37641e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57102e+04 -2.17881e+03 -2.58598e+05 6.20186e+02 -1.43850e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58483e+04 -8.80014e+04 1.26998e+06 2.98932e+02 3.57596e+02 Constr. rmsd 3.00302e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35733999 vol min/aver 0.328! load imb.: force 8.1% pme mesh/force 1.114 Step Time 35734000 71468.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55382e+03 2.43593e+04 1.79744e+04 1.46092e+02 3.58082e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59688e+04 -2.52442e+03 -2.58107e+05 6.85354e+02 -1.43362e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53082e+04 -8.80543e+04 1.27007e+06 2.96041e+02 2.29643e+02 Constr. rmsd 2.91681e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35734999 vol min/aver 0.327! load imb.: force 10.4% pme mesh/force 1.109 Step Time 35735000 71470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42743e+03 2.46605e+04 1.81358e+04 2.24087e+02 3.32471e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57855e+04 -2.26987e+03 -2.58538e+05 6.22442e+02 -1.43627e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61388e+04 -8.74885e+04 1.26997e+06 3.00487e+02 -4.43598e+02 Constr. rmsd 3.12238e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35735999 vol min/aver 0.341! load imb.: force 9.8% pme mesh/force 1.122 Step Time 35736000 71472.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44751e+03 2.46046e+04 1.80672e+04 1.77664e+02 3.39142e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60102e+04 -1.89109e+03 -2.59351e+05 5.89347e+02 -1.43954e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58242e+04 -8.81298e+04 1.27017e+06 2.98803e+02 2.30783e+02 Constr. rmsd 3.06861e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35736999 vol min/aver 0.329! load imb.: force 11.2% pme mesh/force 1.064 Step Time 35737000 71474.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43797e+03 2.42923e+04 1.80605e+04 1.84740e+02 3.41007e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61638e+04 -2.27608e+03 -2.59377e+05 6.33513e+02 -1.44470e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49948e+04 -8.94754e+04 1.27027e+06 2.94364e+02 -1.87568e+02 Constr. rmsd 2.97042e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35737999 vol min/aver 0.327! load imb.: force 8.5% pme mesh/force 1.081 Step Time 35738000 71476.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39023e+03 2.43906e+04 1.80089e+04 1.84059e+02 3.46904e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60865e+04 -2.98327e+03 -2.58754e+05 6.44794e+02 -1.44563e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43888e+04 -9.01741e+04 1.27029e+06 2.91120e+02 -5.41166e+01 Constr. rmsd 2.85046e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35738999 vol min/aver 0.340! load imb.: force 11.5% pme mesh/force 1.108 Step Time 35739000 71478.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33386e+03 2.40496e+04 1.79759e+04 1.96714e+02 3.38601e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59899e+04 -2.06238e+03 -2.59887e+05 6.34662e+02 -1.45383e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50423e+04 -9.03405e+04 1.27021e+06 2.94618e+02 -2.41516e+02 Constr. rmsd 3.05679e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35739999 vol min/aver 0.339! load imb.: force 10.4% pme mesh/force 1.143 Step Time 35740000 71480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30896e+03 2.42101e+04 1.80240e+04 1.50882e+02 3.43540e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58180e+04 -2.77531e+03 -2.58780e+05 6.72084e+02 -1.44936e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49801e+04 -8.99558e+04 1.27023e+06 2.94285e+02 -4.21914e+02 Constr. rmsd 3.03291e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35740999 vol min/aver 0.327! load imb.: force 11.6% pme mesh/force 1.085 Step Time 35741000 71482.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52056e+03 2.47091e+04 1.81352e+04 2.03662e+02 3.51039e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57181e+04 -2.03809e+03 -2.59384e+05 6.28088e+02 -1.43997e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53270e+04 -8.86701e+04 1.27036e+06 2.96142e+02 3.63404e+02 Constr. rmsd 2.93070e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35741999 vol min/aver 0.325! load imb.: force 13.7% pme mesh/force 1.128 Step Time 35742000 71484.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43126e+03 2.40558e+04 1.81144e+04 2.02361e+02 3.52869e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60045e+04 -1.57121e+03 -2.59920e+05 6.60400e+02 -1.44493e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53335e+04 -8.91599e+04 1.27043e+06 2.96177e+02 2.30929e+02 Constr. rmsd 2.87486e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35742999 vol min/aver 0.336! load imb.: force 10.7% pme mesh/force 1.074 Step Time 35743000 71486.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53029e+03 2.41401e+04 1.80999e+04 2.02928e+02 3.39402e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59171e+04 -2.57101e+03 -2.58918e+05 6.18099e+02 -1.44587e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46571e+04 -8.99298e+04 1.27052e+06 2.92556e+02 -2.95809e+02 Constr. rmsd 2.94485e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35743999 vol min/aver 0.323! load imb.: force 13.5% pme mesh/force 1.098 Step Time 35744000 71488.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68501e+03 2.42471e+04 1.80540e+04 1.47453e+02 3.39955e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59348e+04 -2.59767e+03 -2.58671e+05 5.76349e+02 -1.44224e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53607e+04 -8.88636e+04 1.27061e+06 2.96323e+02 -4.38432e+02 Constr. rmsd 2.89428e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35744999 vol min/aver 0.327! load imb.: force 11.3% pme mesh/force 1.124 Step Time 35745000 71490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53166e+03 2.41035e+04 1.79816e+04 2.04927e+02 3.37964e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60451e+04 -2.42365e+03 -2.59500e+05 6.09634e+02 -1.45068e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43782e+04 -9.06896e+04 1.27066e+06 2.91063e+02 -1.10781e+02 Constr. rmsd 2.79319e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35745999 vol min/aver 0.331! load imb.: force 10.4% pme mesh/force 1.075 Step Time 35746000 71492.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34452e+03 2.42918e+04 1.81307e+04 2.10919e+02 3.54123e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61060e+04 -2.84023e+03 -2.58839e+05 6.30581e+02 -1.44424e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54797e+04 -8.89438e+04 1.27062e+06 2.96959e+02 1.28812e+02 Constr. rmsd 3.14427e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35746999 vol min/aver 0.323! load imb.: force 13.3% pme mesh/force 1.061 Step Time 35747000 71494.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53360e+03 2.41365e+04 1.80659e+04 1.68358e+02 3.48606e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60318e+04 -2.21432e+03 -2.59098e+05 6.15148e+02 -1.44275e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46748e+04 -8.96003e+04 1.27070e+06 2.92651e+02 3.22132e+02 Constr. rmsd 2.98785e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35747999 vol min/aver 0.336! load imb.: force 10.4% pme mesh/force 1.080 Step Time 35748000 71496.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45691e+03 2.43417e+04 1.80850e+04 2.04281e+02 3.40158e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57995e+04 -2.53165e+03 -2.58743e+05 5.99565e+02 -1.44386e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50560e+04 -8.93302e+04 1.27075e+06 2.94692e+02 -2.38322e+02 Constr. rmsd 2.89411e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35748999 vol min/aver 0.336! load imb.: force 11.7% pme mesh/force 1.108 Step Time 35749000 71498.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38795e+03 2.43172e+04 1.79401e+04 1.76801e+02 3.41723e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60011e+04 -2.21912e+03 -2.59030e+05 6.46615e+02 -1.44362e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47289e+04 -8.96332e+04 1.27074e+06 2.92941e+02 -2.96762e+02 Constr. rmsd 2.98652e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35749999 vol min/aver 0.330! load imb.: force 11.3% pme mesh/force 1.078 Step Time 35750000 71500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54290e+03 2.41167e+04 1.80319e+04 2.12939e+02 3.39276e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60304e+04 -2.29925e+03 -2.59286e+05 6.41244e+02 -1.44616e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50432e+04 -8.95731e+04 1.27081e+06 2.94623e+02 -1.23046e+02 Constr. rmsd 2.98580e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35750999 vol min/aver 0.331! load imb.: force 10.0% pme mesh/force 1.092 Step Time 35751000 71502.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53306e+03 2.38987e+04 1.81744e+04 1.87570e+02 3.40900e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60334e+04 -2.41921e+03 -2.58996e+05 5.75912e+02 -1.44603e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52054e+04 -8.93974e+04 1.27082e+06 2.95491e+02 -1.84148e+02 Constr. rmsd 2.96184e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35751999 vol min/aver 0.329! load imb.: force 10.2% pme mesh/force 1.083 Step Time 35752000 71504.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50303e+03 2.48372e+04 1.80779e+04 1.69372e+02 3.49455e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61189e+04 -2.38059e+03 -2.59064e+05 6.20781e+02 -1.43623e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63832e+04 -8.72402e+04 1.27088e+06 3.01795e+02 1.52136e+02 Constr. rmsd 3.00751e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35752999 vol min/aver 0.328! load imb.: force 10.4% pme mesh/force 1.087 Step Time 35753000 71506.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57180e+03 2.44345e+04 1.83215e+04 1.79990e+02 3.53804e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58950e+04 -2.00042e+03 -2.59164e+05 6.01201e+02 -1.43623e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59142e+04 -8.77086e+04 1.27093e+06 2.99285e+02 5.14202e+02 Constr. rmsd 3.02589e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35753999 vol min/aver 0.325! load imb.: force 9.6% pme mesh/force 1.090 Step Time 35754000 71508.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49651e+03 2.44742e+04 1.81598e+04 1.65762e+02 3.48634e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60445e+04 -2.20201e+03 -2.59116e+05 6.13180e+02 -1.43878e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54289e+04 -8.84494e+04 1.27103e+06 2.96687e+02 3.44155e+02 Constr. rmsd 2.97144e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35754999 vol min/aver 0.322! load imb.: force 9.2% pme mesh/force 1.051 Step Time 35755000 71510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53376e+03 2.47885e+04 1.81813e+04 1.76725e+02 3.53761e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62417e+04 -2.64748e+03 -2.58435e+05 6.41016e+02 -1.42982e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51301e+04 -8.78514e+04 1.27102e+06 2.95088e+02 3.25223e+02 Constr. rmsd 2.96903e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35755999 vol min/aver 0.331! load imb.: force 12.2% pme mesh/force 1.104 Step Time 35756000 71512.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53596e+03 2.44798e+04 1.81637e+04 1.97128e+02 3.51106e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59233e+04 -2.19524e+03 -2.59488e+05 6.14807e+02 -1.44258e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49972e+04 -8.92603e+04 1.27105e+06 2.94376e+02 2.60616e+02 Constr. rmsd 3.11192e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35756999 vol min/aver 0.332! load imb.: force 11.4% pme mesh/force 1.087 Step Time 35757000 71514.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46502e+03 2.40182e+04 1.81338e+04 2.37539e+02 3.40871e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59554e+04 -1.78884e+03 -2.59504e+05 6.28481e+02 -1.44445e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50563e+04 -8.93891e+04 1.27093e+06 2.94693e+02 2.08161e+02 Constr. rmsd 2.95947e-06 DD step 35757999 vol min/aver 0.317 load imb.: force 11.7% pme mesh/force 1.098 Step Time 35758000 71516.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63345e+03 2.45023e+04 1.81791e+04 2.15650e+02 3.39066e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62478e+04 -2.28009e+03 -2.59593e+05 6.52502e+02 -1.44052e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51265e+04 -8.89254e+04 1.27107e+06 2.95069e+02 -2.29780e+02 Constr. rmsd 2.92035e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35758999 vol min/aver 0.334! load imb.: force 10.4% pme mesh/force 1.150 Step Time 35759000 71518.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47288e+03 2.42099e+04 1.80194e+04 2.30186e+02 3.58347e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63980e+04 -2.32375e+03 -2.59727e+05 6.42510e+02 -1.44494e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57991e+04 -8.86949e+04 1.27117e+06 2.98669e+02 1.79884e+02 Constr. rmsd 3.14116e-06 DD step 35759999 vol min/aver 0.312 load imb.: force 11.1% pme mesh/force 1.116 Step Time 35760000 71520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.83386e+03 2.39789e+04 1.80928e+04 1.96647e+02 3.57466e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64603e+04 -1.76884e+03 -2.60119e+05 6.36504e+02 -1.44115e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53341e+04 -8.87805e+04 1.27123e+06 2.96180e+02 -1.15425e+01 Constr. rmsd 3.12311e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35760999 vol min/aver 0.311! load imb.: force 9.0% pme mesh/force 1.095 Step Time 35761000 71522.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50887e+03 2.43301e+04 1.80442e+04 1.78729e+02 3.38778e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60196e+04 -2.28762e+03 -2.58918e+05 6.07726e+02 -1.44129e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55622e+04 -8.85669e+04 1.27117e+06 2.97401e+02 -3.01165e+02 Constr. rmsd 2.91305e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35761999 vol min/aver 0.307! load imb.: force 14.7% pme mesh/force 1.125 Step Time 35762000 71524.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46792e+03 2.45556e+04 1.81782e+04 1.88660e+02 3.41349e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59841e+04 -2.53297e+03 -2.58463e+05 6.51453e+02 -1.43557e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52587e+04 -8.82979e+04 1.27134e+06 2.95776e+02 -4.63670e+02 Constr. rmsd 3.05905e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35762999 vol min/aver 0.300! load imb.: force 9.6% pme mesh/force 1.067 Step Time 35763000 71526.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59996e+03 2.42706e+04 1.82478e+04 1.83626e+02 3.55901e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60040e+04 -2.22912e+03 -2.58919e+05 6.11676e+02 -1.43672e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48916e+04 -8.87802e+04 1.27134e+06 2.93811e+02 3.20471e+02 Constr. rmsd 3.12368e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35763999 vol min/aver 0.312! load imb.: force 9.7% pme mesh/force 1.099 Step Time 35764000 71528.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53735e+03 2.43229e+04 1.79977e+04 1.95730e+02 3.50792e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63666e+04 -2.10053e+03 -2.59711e+05 6.72195e+02 -1.44211e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57923e+04 -8.84186e+04 1.27132e+06 2.98633e+02 -8.01791e+01 Constr. rmsd 3.01643e-06 DD step 35764999 vol min/aver 0.313 load imb.: force 9.4% pme mesh/force 1.126 Step Time 35765000 71530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60375e+03 2.37123e+04 1.80371e+04 2.47829e+02 3.56541e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64001e+04 -2.16313e+03 -2.59736e+05 5.99713e+02 -1.44733e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53298e+04 -8.94033e+04 1.27145e+06 2.96157e+02 1.01951e+02 Constr. rmsd 2.98940e-06 DD step 35765999 vol min/aver 0.320 load imb.: force 11.5% pme mesh/force 1.082 Step Time 35766000 71532.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54295e+03 2.39855e+04 1.82953e+04 1.81425e+02 3.53239e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60730e+04 -2.09703e+03 -2.59783e+05 6.70271e+02 -1.44600e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47304e+04 -8.98693e+04 1.27145e+06 2.92948e+02 -2.60739e+02 Constr. rmsd 3.00426e-06 DD step 35766999 vol min/aver 0.307 load imb.: force 8.7% pme mesh/force 1.108 Step Time 35767000 71534.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45647e+03 2.44383e+04 1.80257e+04 1.89049e+02 3.52890e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62695e+04 -1.75000e+03 -2.59686e+05 6.18982e+02 -1.43909e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44097e+04 -8.94991e+04 1.27151e+06 2.91232e+02 4.10046e+02 Constr. rmsd 3.05018e-06 DD step 35767999 vol min/aver 0.321 load imb.: force 8.5% pme mesh/force 1.098 Step Time 35768000 71536.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45569e+03 2.44807e+04 1.81174e+04 1.98586e+02 3.37455e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59907e+04 -2.00932e+03 -2.59362e+05 6.67029e+02 -1.44086e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57316e+04 -8.83546e+04 1.27152e+06 2.98308e+02 2.21034e+02 Constr. rmsd 2.99147e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35768999 vol min/aver 0.318! load imb.: force 6.9% pme mesh/force 1.123 Step Time 35769000 71538.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48314e+03 2.44952e+04 1.82636e+04 1.54139e+02 3.44463e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61926e+04 -1.78237e+03 -2.59579e+05 6.53080e+02 -1.43675e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54196e+04 -8.82558e+04 1.27158e+06 2.96637e+02 2.11295e+02 Constr. rmsd 3.13622e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35769999 vol min/aver 0.319! load imb.: force 10.4% pme mesh/force 1.079 Step Time 35770000 71540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41846e+03 2.45330e+04 1.81035e+04 2.31618e+02 3.40286e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60119e+04 -2.46911e+03 -2.58943e+05 6.19712e+02 -1.44091e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53153e+04 -8.87753e+04 1.27146e+06 2.96079e+02 -7.33356e+01 Constr. rmsd 2.92358e-06 DD step 35770999 vol min/aver 0.320 load imb.: force 9.4% pme mesh/force 1.146 Step Time 35771000 71542.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31974e+03 2.46069e+04 1.81109e+04 2.02415e+02 3.38606e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60141e+04 -2.96970e+03 -2.58182e+05 6.30576e+02 -1.43882e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55787e+04 -8.83029e+04 1.27157e+06 2.97489e+02 -9.72282e+01 Constr. rmsd 2.98880e-06 DD step 35771999 vol min/aver 0.304 load imb.: force 10.8% pme mesh/force 1.087 Step Time 35772000 71544.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59044e+03 2.45095e+04 1.81855e+04 1.85278e+02 3.41066e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64848e+04 -2.12021e+03 -2.59838e+05 6.01037e+02 -1.43991e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48993e+04 -8.90915e+04 1.27156e+06 2.93853e+02 -2.43574e+01 Constr. rmsd 3.01636e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35772999 vol min/aver 0.314! load imb.: force 8.8% pme mesh/force 1.172 Step Time 35773000 71546.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72775e+03 2.41481e+04 1.81068e+04 1.72517e+02 3.48988e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62980e+04 -2.12543e+03 -2.59744e+05 6.35099e+02 -1.44291e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50347e+04 -8.92562e+04 1.27180e+06 2.94577e+02 8.76536e+01 Constr. rmsd 2.87530e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35773999 vol min/aver 0.319! load imb.: force 8.6% pme mesh/force 1.112 Step Time 35774000 71548.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37121e+03 2.44025e+04 1.81415e+04 1.67327e+02 3.38168e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62551e+04 -2.05174e+03 -2.59938e+05 6.35129e+02 -1.44636e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48997e+04 -8.97360e+04 1.27179e+06 2.93854e+02 -1.32416e+02 Constr. rmsd 2.93522e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35774999 vol min/aver 0.332! load imb.: force 9.5% pme mesh/force 1.127 Step Time 35775000 71550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38333e+03 2.47526e+04 1.82532e+04 1.78476e+02 3.48644e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63233e+04 -1.94192e+03 -2.59386e+05 6.31879e+02 -1.43318e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50602e+04 -8.82579e+04 1.27177e+06 2.94714e+02 3.28558e+02 Constr. rmsd 2.94096e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35775999 vol min/aver 0.324! load imb.: force 12.4% pme mesh/force 1.097 Step Time 35776000 71552.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53336e+03 2.43892e+04 1.82058e+04 1.71142e+02 3.40131e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59956e+04 -2.06457e+03 -2.59063e+05 5.96467e+02 -1.43835e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45189e+04 -8.93159e+04 1.27162e+06 2.91816e+02 -2.66229e+01 Constr. rmsd 2.95196e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35776999 vol min/aver 0.327! load imb.: force 9.2% pme mesh/force 1.100 Step Time 35777000 71554.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69002e+03 2.44204e+04 1.80055e+04 2.12209e+02 3.33706e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59316e+04 -2.85299e+03 -2.58229e+05 6.05105e+02 -1.43880e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44212e+04 -8.94589e+04 1.27160e+06 2.91294e+02 -5.59228e+02 Constr. rmsd 2.97211e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35777999 vol min/aver 0.323! load imb.: force 9.5% pme mesh/force 1.131 Step Time 35778000 71556.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50786e+03 2.40830e+04 1.81343e+04 1.80424e+02 3.39105e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58141e+04 -2.34094e+03 -2.58911e+05 6.61308e+02 -1.44480e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51656e+04 -8.93148e+04 1.27171e+06 2.95278e+02 -2.76487e+02 Constr. rmsd 3.00391e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35778999 vol min/aver 0.320! load imb.: force 11.1% pme mesh/force 1.118 Step Time 35779000 71558.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64565e+03 2.41717e+04 1.81307e+04 2.13845e+02 3.38139e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61340e+04 -2.45435e+03 -2.59178e+05 6.63477e+02 -1.44291e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53436e+04 -8.89476e+04 1.27146e+06 2.96231e+02 -5.02744e+02 Constr. rmsd 2.95046e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35779999 vol min/aver 0.328! load imb.: force 10.8% pme mesh/force 1.095 Step Time 35780000 71560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56974e+03 2.46053e+04 1.82540e+04 2.00346e+02 3.48798e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61407e+04 -1.82909e+03 -2.59006e+05 6.52008e+02 -1.42925e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50517e+04 -8.78731e+04 1.27169e+06 2.94668e+02 2.78249e+02 Constr. rmsd 2.79996e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35780999 vol min/aver 0.322! load imb.: force 10.8% pme mesh/force 1.127 Step Time 35781000 71562.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51450e+03 2.42707e+04 1.80375e+04 1.95665e+02 3.34379e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59493e+04 -1.56392e+03 -2.59508e+05 6.48552e+02 -1.44112e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57658e+04 -8.83461e+04 1.27170e+06 2.98490e+02 2.96739e+02 Constr. rmsd 2.99697e-06 DD step 35781999 vol min/aver 0.316 load imb.: force 9.1% pme mesh/force 1.097 Step Time 35782000 71564.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50390e+03 2.45995e+04 1.81171e+04 1.75097e+02 3.54840e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60757e+04 -2.11747e+03 -2.58649e+05 6.69546e+02 -1.43077e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52533e+04 -8.78240e+04 1.27186e+06 2.95747e+02 -9.39142e+01 Constr. rmsd 3.04777e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35782999 vol min/aver 0.329! load imb.: force 9.6% pme mesh/force 1.066 Step Time 35783000 71566.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35088e+03 2.44451e+04 1.80964e+04 2.06480e+02 3.48959e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60397e+04 -1.78977e+03 -2.59556e+05 6.31181e+02 -1.44087e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54032e+04 -8.86835e+04 1.27192e+06 2.96550e+02 -2.35620e+02 Constr. rmsd 2.85714e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35783999 vol min/aver 0.312! load imb.: force 10.3% pme mesh/force 1.080 Step Time 35784000 71568.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40275e+03 2.42776e+04 1.81472e+04 1.65039e+02 3.44540e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60383e+04 -1.87951e+03 -2.59358e+05 6.26598e+02 -1.44135e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53975e+04 -8.87372e+04 1.27199e+06 2.96519e+02 -1.54099e+00 Constr. rmsd 2.99366e-06 DD step 35784999 vol min/aver 0.307 load imb.: force 9.8% pme mesh/force 1.101 Step Time 35785000 71570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45020e+03 2.42316e+04 1.82508e+04 1.76391e+02 3.38823e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59023e+04 -2.42527e+03 -2.58413e+05 6.32072e+02 -1.43807e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55653e+04 -8.82418e+04 1.27196e+06 2.97418e+02 -3.49299e+01 Constr. rmsd 2.99385e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35785999 vol min/aver 0.317! load imb.: force 11.2% pme mesh/force 1.081 Step Time 35786000 71572.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50410e+03 2.43552e+04 1.82175e+04 1.62527e+02 3.41719e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63113e+04 -1.98081e+03 -2.59418e+05 6.55979e+02 -1.43775e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49858e+04 -8.87890e+04 1.27195e+06 2.94316e+02 -4.60707e+02 Constr. rmsd 3.04854e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35786999 vol min/aver 0.321! load imb.: force 10.0% pme mesh/force 1.084 Step Time 35787000 71574.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47894e+03 2.42603e+04 1.80731e+04 2.06731e+02 3.34593e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59259e+04 -2.05372e+03 -2.59249e+05 6.34580e+02 -1.44377e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52518e+04 -8.91256e+04 1.27200e+06 2.95740e+02 -8.00532e+01 Constr. rmsd 3.07285e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35787999 vol min/aver 0.324! load imb.: force 10.6% pme mesh/force 1.057 Step Time 35788000 71576.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52116e+03 2.41225e+04 1.79111e+04 1.65883e+02 3.40306e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62965e+04 -2.11445e+03 -2.59931e+05 6.25547e+02 -1.45000e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56363e+04 -8.93637e+04 1.27211e+06 2.97797e+02 2.01072e+02 Constr. rmsd 3.21999e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35788999 vol min/aver 0.340! load imb.: force 7.9% pme mesh/force 1.101 Step Time 35789000 71578.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47304e+03 2.42141e+04 1.80688e+04 2.12113e+02 3.49869e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63574e+04 -2.26675e+03 -2.59354e+05 6.17747e+02 -1.44179e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55828e+04 -8.85961e+04 1.27214e+06 2.97511e+02 1.05568e+02 Constr. rmsd 2.95736e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35789999 vol min/aver 0.342! load imb.: force 8.7% pme mesh/force 1.082 Step Time 35790000 71580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52132e+03 2.42801e+04 1.79253e+04 1.71871e+02 3.49039e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61025e+04 -2.24341e+03 -2.59004e+05 5.90761e+02 -1.44165e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54297e+04 -8.87358e+04 1.27209e+06 2.96691e+02 3.98622e+02 Constr. rmsd 2.98943e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35790999 vol min/aver 0.345! load imb.: force 10.0% pme mesh/force 1.139 Step Time 35791000 71582.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52254e+03 2.43372e+04 1.80567e+04 1.75699e+02 3.44525e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62841e+04 -2.08610e+03 -2.59453e+05 6.14620e+02 -1.44103e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50262e+04 -8.90763e+04 1.27221e+06 2.94532e+02 2.43763e+02 Constr. rmsd 2.95972e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35791999 vol min/aver 0.318! load imb.: force 13.3% pme mesh/force 1.119 Step Time 35792000 71584.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40939e+03 2.44335e+04 1.81927e+04 1.70116e+02 3.44495e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58009e+04 -1.95128e+03 -2.59747e+05 5.98245e+02 -1.44649e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.40367e+04 -9.06120e+04 1.27229e+06 2.89235e+02 2.56994e+02 Constr. rmsd 2.99828e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35792999 vol min/aver 0.337! load imb.: force 9.6% pme mesh/force 1.099 Step Time 35793000 71586.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28185e+03 2.40566e+04 1.80529e+04 2.02477e+02 3.51690e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62756e+04 -2.39813e+03 -2.59533e+05 6.03885e+02 -1.44941e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52983e+04 -8.96425e+04 1.27238e+06 2.95988e+02 1.63985e+02 Constr. rmsd 2.89261e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35793999 vol min/aver 0.344! load imb.: force 11.7% pme mesh/force 1.126 Step Time 35794000 71588.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69716e+03 2.46281e+04 1.80507e+04 1.78137e+02 3.40902e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59097e+04 -2.40899e+03 -2.59168e+05 6.04110e+02 -1.44100e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51175e+04 -8.89830e+04 1.27246e+06 2.95020e+02 -9.10419e+01 Constr. rmsd 3.08163e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35794999 vol min/aver 0.341! load imb.: force 26.5% pme mesh/force 0.993 Step Time 35795000 71590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59065e+03 2.42987e+04 1.79585e+04 1.89198e+02 3.42356e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59264e+04 -1.43665e+03 -2.59838e+05 5.86498e+02 -1.44301e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54898e+04 -8.88114e+04 1.27267e+06 2.97013e+02 3.67486e+02 Constr. rmsd 3.04477e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35795999 vol min/aver 0.341! load imb.: force 8.3% pme mesh/force 1.137 Step Time 35796000 71592.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46946e+03 2.40019e+04 1.80375e+04 1.83692e+02 3.46516e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60086e+04 -2.10591e+03 -2.59331e+05 6.29080e+02 -1.44641e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55507e+04 -8.90904e+04 1.27261e+06 2.97339e+02 -3.44720e+01 Constr. rmsd 3.06051e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35796999 vol min/aver 0.327! load imb.: force 8.9% pme mesh/force 1.108 Step Time 35797000 71594.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39016e+03 2.44297e+04 1.82003e+04 1.96416e+02 3.49770e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56998e+04 -2.27006e+03 -2.59675e+05 6.00098e+02 -1.44931e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55691e+04 -8.93614e+04 1.27273e+06 2.97438e+02 1.36162e+02 Constr. rmsd 2.89655e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35797999 vol min/aver 0.292! load imb.: force 10.7% pme mesh/force 1.117 Step Time 35798000 71596.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51894e+03 2.42125e+04 1.81903e+04 1.79977e+02 3.47376e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59031e+04 -2.89702e+03 -2.58498e+05 6.47078e+02 -1.44269e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50460e+04 -8.92229e+04 1.27266e+06 2.94638e+02 -1.12930e+02 Constr. rmsd 3.00107e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35798999 vol min/aver 0.334! load imb.: force 9.3% pme mesh/force 1.106 Step Time 35799000 71598.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40755e+03 2.45204e+04 1.81320e+04 1.89004e+02 3.47500e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55470e+04 -2.31500e+03 -2.57873e+05 6.22248e+02 -1.43295e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56071e+04 -8.76879e+04 1.27262e+06 2.97641e+02 4.06233e+02 Constr. rmsd 3.16136e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35799999 vol min/aver 0.346! load imb.: force 11.3% pme mesh/force 1.096 Step Time 35800000 71600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56335e+03 2.43697e+04 1.79413e+04 1.89343e+02 3.43610e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58274e+04 -1.91037e+03 -2.58892e+05 6.63764e+02 -1.43811e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55640e+04 -8.82471e+04 1.27277e+06 2.97410e+02 1.27753e+02 Constr. rmsd 3.06476e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35800999 vol min/aver 0.322! load imb.: force 12.3% pme mesh/force 1.069 Step Time 35801000 71602.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53740e+03 2.40942e+04 1.81252e+04 2.08382e+02 3.49196e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58279e+04 -2.82727e+03 -2.58820e+05 6.30094e+02 -1.44733e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48280e+04 -8.99045e+04 1.27282e+06 2.93471e+02 -3.47030e+02 Constr. rmsd 2.97710e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35801999 vol min/aver 0.318! load imb.: force 10.0% pme mesh/force 1.114 Step Time 35802000 71604.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39451e+03 2.44075e+04 1.81128e+04 2.29689e+02 3.38294e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58182e+04 -2.53884e+03 -2.58750e+05 6.04416e+02 -1.44339e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52140e+04 -8.91251e+04 1.27277e+06 2.95537e+02 1.76018e+02 Constr. rmsd 2.94819e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35802999 vol min/aver 0.343! load imb.: force 12.4% pme mesh/force 1.095 Step Time 35803000 71606.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52902e+03 2.44111e+04 1.79931e+04 1.75484e+02 3.48436e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58528e+04 -2.92925e+03 -2.58191e+05 6.25186e+02 -1.44049e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61274e+04 -8.79219e+04 1.27275e+06 3.00426e+02 1.29093e+02 Constr. rmsd 3.14146e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35803999 vol min/aver 0.343! load imb.: force 9.2% pme mesh/force 1.105 Step Time 35804000 71608.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48833e+03 2.41985e+04 1.82810e+04 2.13021e+02 3.44649e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57685e+04 -1.78276e+03 -2.59319e+05 6.44863e+02 -1.44061e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51604e+04 -8.89009e+04 1.27272e+06 2.95250e+02 -4.98316e+02 Constr. rmsd 3.04540e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35804999 vol min/aver 0.348! load imb.: force 10.3% pme mesh/force 1.120 Step Time 35805000 71610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37405e+03 2.40995e+04 1.80606e+04 1.89894e+02 3.46340e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59880e+04 -2.66092e+03 -2.58600e+05 6.38384e+02 -1.44447e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52115e+04 -8.92354e+04 1.27269e+06 2.95524e+02 -4.32897e+02 Constr. rmsd 3.00142e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35805999 vol min/aver 0.344! load imb.: force 10.2% pme mesh/force 1.114 Step Time 35806000 71612.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46318e+03 2.40775e+04 1.80876e+04 2.06509e+02 3.35806e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58962e+04 -2.58225e+03 -2.59236e+05 6.33574e+02 -1.45096e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52452e+04 -8.98506e+04 1.27288e+06 2.95704e+02 -1.47320e+02 Constr. rmsd 2.99211e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35806999 vol min/aver 0.333! load imb.: force 9.0% pme mesh/force 1.085 Step Time 35807000 71614.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40497e+03 2.43830e+04 1.81751e+04 1.47650e+02 3.44538e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60160e+04 -2.45003e+03 -2.59596e+05 6.32237e+02 -1.44841e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51501e+04 -8.96913e+04 1.27299e+06 2.95195e+02 3.22685e+02 Constr. rmsd 2.92723e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35807999 vol min/aver 0.335! load imb.: force 12.6% pme mesh/force 1.084 Step Time 35808000 71616.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51856e+03 2.41569e+04 1.81939e+04 1.88536e+02 3.55779e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60144e+04 -1.97012e+03 -2.59026e+05 6.25704e+02 -1.43740e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61330e+04 -8.76074e+04 1.27299e+06 3.00456e+02 2.79047e+02 Constr. rmsd 2.98831e-06 DD step 35808999 vol min/aver 0.344 load imb.: force 12.6% pme mesh/force 1.064 Step Time 35809000 71618.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40271e+03 2.40192e+04 1.81115e+04 1.78510e+02 3.55016e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59262e+04 -2.06181e+03 -2.59101e+05 6.15516e+02 -1.44359e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56193e+04 -8.87400e+04 1.27294e+06 2.97706e+02 5.07770e+02 Constr. rmsd 2.96607e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35809999 vol min/aver 0.328! load imb.: force 11.5% pme mesh/force 1.067 Step Time 35810000 71620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52370e+03 2.47944e+04 1.81448e+04 1.70752e+02 3.44148e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56904e+04 -1.79999e+03 -2.58774e+05 6.72711e+02 -1.43136e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58927e+04 -8.72432e+04 1.27299e+06 2.99170e+02 -2.03579e+02 Constr. rmsd 3.02135e-06 DD step 35810999 vol min/aver 0.326 load imb.: force 15.1% pme mesh/force 1.098 Step Time 35811000 71622.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47886e+03 2.46600e+04 1.81979e+04 1.57064e+02 3.37607e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57861e+04 -2.30515e+03 -2.58534e+05 6.21394e+02 -1.43562e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53285e+04 -8.82335e+04 1.27306e+06 2.96150e+02 2.57158e+02 Constr. rmsd 2.98689e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35811999 vol min/aver 0.309! load imb.: force 10.5% pme mesh/force 1.103 Step Time 35812000 71624.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39825e+03 2.49398e+04 1.81438e+04 1.70363e+02 3.42207e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56817e+04 -2.22347e+03 -2.58387e+05 6.17768e+02 -1.43237e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54631e+04 -8.77738e+04 1.27305e+06 2.96870e+02 -1.11942e+02 Constr. rmsd 2.95125e-06 DD step 35812999 vol min/aver 0.326 load imb.: force 9.9% pme mesh/force 1.078 Step Time 35813000 71626.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55887e+03 2.43267e+04 1.80524e+04 1.59086e+02 3.47047e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56518e+04 -2.34451e+03 -2.58131e+05 6.21236e+02 -1.43635e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57063e+04 -8.79292e+04 1.27312e+06 2.98172e+02 9.51327e+01 Constr. rmsd 2.98448e-06 DD step 35813999 vol min/aver 0.333 load imb.: force 12.2% pme mesh/force 1.061 Step Time 35814000 71628.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52416e+03 2.45242e+04 1.81158e+04 1.96267e+02 3.47419e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56034e+04 -2.91795e+03 -2.57109e+05 6.12678e+02 -1.42976e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51228e+04 -8.78534e+04 1.27318e+06 2.95049e+02 1.54044e+02 Constr. rmsd 2.98198e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35814999 vol min/aver 0.341! load imb.: force 10.6% pme mesh/force 1.070 Step Time 35815000 71630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59768e+03 2.44524e+04 1.80423e+04 1.98647e+02 3.45220e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55863e+04 -1.96190e+03 -2.58887e+05 6.21716e+02 -1.43897e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56100e+04 -8.82873e+04 1.27319e+06 2.97656e+02 1.14170e+01 Constr. rmsd 2.99895e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35815999 vol min/aver 0.348! load imb.: force 14.5% pme mesh/force 1.091 Step Time 35816000 71632.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26972e+03 2.42012e+04 1.81734e+04 1.91756e+02 3.44263e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56200e+04 -2.82966e+03 -2.58155e+05 6.37551e+02 -1.44449e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54024e+04 -8.90465e+04 1.27316e+06 2.96545e+02 -3.12436e+02 Constr. rmsd 3.01015e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35816999 vol min/aver 0.334! load imb.: force 11.2% pme mesh/force 1.086 Step Time 35817000 71634.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62533e+03 2.44091e+04 1.81975e+04 1.94169e+02 3.44336e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56516e+04 -2.12225e+03 -2.58448e+05 6.18075e+02 -1.43431e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55615e+04 -8.78699e+04 1.27322e+06 2.97397e+02 -1.40952e+02 Constr. rmsd 2.98634e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35817999 vol min/aver 0.330! load imb.: force 9.0% pme mesh/force 1.069 Step Time 35818000 71636.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36135e+03 2.45925e+04 1.80687e+04 1.90777e+02 3.45097e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56443e+04 -2.19235e+03 -2.58429e+05 6.17506e+02 -1.43696e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48520e+04 -8.88435e+04 1.27320e+06 2.93600e+02 3.45022e+02 Constr. rmsd 3.03171e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35818999 vol min/aver 0.329! load imb.: force 12.0% pme mesh/force 1.062 Step Time 35819000 71638.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61081e+03 2.43791e+04 1.81121e+04 1.87480e+02 3.42201e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58537e+04 -3.09198e+03 -2.57465e+05 6.04190e+02 -1.43388e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52563e+04 -8.81313e+04 1.27312e+06 2.95764e+02 -9.55366e+02 Constr. rmsd 3.13233e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35819999 vol min/aver 0.321! load imb.: force 11.3% pme mesh/force 1.062 Step Time 35820000 71640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60096e+03 2.43326e+04 1.84647e+04 1.89833e+02 3.55745e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55451e+04 -2.17423e+03 -2.59133e+05 6.38576e+02 -1.43978e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42350e+04 -8.97430e+04 1.27319e+06 2.90297e+02 1.32875e+02 Constr. rmsd 2.92833e-06 DD step 35820999 vol min/aver 0.333 load imb.: force 10.1% pme mesh/force 1.097 Step Time 35821000 71642.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41373e+03 2.41253e+04 1.82168e+04 1.90798e+02 3.47109e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54262e+04 -2.79260e+03 -2.58120e+05 6.39837e+02 -1.44429e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53500e+04 -8.90786e+04 1.27319e+06 2.96265e+02 -4.88783e+01 Constr. rmsd 3.15886e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35821999 vol min/aver 0.341! load imb.: force 8.6% pme mesh/force 1.103 Step Time 35822000 71644.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38439e+03 2.43964e+04 1.80394e+04 1.81762e+02 3.50676e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54938e+04 -2.54714e+03 -2.58168e+05 5.76712e+02 -1.44136e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49823e+04 -8.91532e+04 1.27334e+06 2.94297e+02 2.25308e+01 Constr. rmsd 3.06884e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35822999 vol min/aver 0.315! load imb.: force 10.9% pme mesh/force 1.086 Step Time 35823000 71646.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54659e+03 2.42743e+04 1.81527e+04 1.76056e+02 3.68127e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56125e+04 -2.08150e+03 -2.59235e+05 6.53626e+02 -1.44220e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53894e+04 -8.88303e+04 1.27358e+06 2.96476e+02 8.46373e+02 Constr. rmsd 2.94571e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35823999 vol min/aver 0.324! load imb.: force 10.8% pme mesh/force 1.062 Step Time 35824000 71648.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66469e+03 2.46783e+04 1.82861e+04 1.74583e+02 3.42369e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.52519e+04 -2.43598e+03 -2.57980e+05 5.88443e+02 -1.43348e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54634e+04 -8.78851e+04 1.27360e+06 2.96872e+02 4.21201e+01 Constr. rmsd 2.99805e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35824999 vol min/aver 0.344! load imb.: force 12.0% pme mesh/force 1.133 Step Time 35825000 71650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62825e+03 2.42934e+04 1.81649e+04 2.14445e+02 3.42608e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55088e+04 -2.87601e+03 -2.57773e+05 6.06273e+02 -1.43807e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54166e+04 -8.83902e+04 1.27363e+06 2.96622e+02 -1.13318e+01 Constr. rmsd 3.03917e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35825999 vol min/aver 0.325! load imb.: force 9.6% pme mesh/force 1.066 Step Time 35826000 71652.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42115e+03 2.42583e+04 1.80235e+04 1.73363e+02 3.48757e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55362e+04 -2.25141e+03 -2.58757e+05 6.02721e+02 -1.44506e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50010e+04 -8.95046e+04 1.27362e+06 2.94397e+02 3.20318e+02 Constr. rmsd 3.06832e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35826999 vol min/aver 0.332! load imb.: force 11.8% pme mesh/force 1.099 Step Time 35827000 71654.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40357e+03 2.44635e+04 1.82922e+04 1.97824e+02 3.46184e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53424e+04 -2.56262e+03 -2.58078e+05 6.22390e+02 -1.43857e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55521e+04 -8.83045e+04 1.27367e+06 2.97347e+02 -1.05574e+02 Constr. rmsd 3.06485e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35827999 vol min/aver 0.334! load imb.: force 9.5% pme mesh/force 1.099 Step Time 35828000 71656.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25516e+03 2.40419e+04 1.82805e+04 1.81817e+02 3.45148e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53378e+04 -2.57247e+03 -2.58127e+05 6.18042e+02 -1.44533e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56487e+04 -8.88842e+04 1.27353e+06 2.97864e+02 2.87698e+02 Constr. rmsd 3.07209e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35828999 vol min/aver 0.337! load imb.: force 12.1% pme mesh/force 1.079 Step Time 35829000 71658.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30132e+03 2.41610e+04 1.81319e+04 2.28886e+02 3.43933e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53594e+04 -2.25199e+03 -2.59302e+05 6.15934e+02 -1.45316e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53758e+04 -8.99405e+04 1.27365e+06 2.96403e+02 -1.61343e+02 Constr. rmsd 3.05090e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35829999 vol min/aver 0.324! load imb.: force 11.4% pme mesh/force 1.079 Step Time 35830000 71660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61292e+03 2.42170e+04 1.80989e+04 2.05483e+02 3.57431e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56456e+04 -2.16353e+03 -2.59227e+05 6.20951e+02 -1.44416e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50000e+04 -8.94159e+04 1.27372e+06 2.94392e+02 3.10397e+02 Constr. rmsd 2.85922e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35830999 vol min/aver 0.338! load imb.: force 9.6% pme mesh/force 1.109 Step Time 35831000 71662.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51093e+03 2.47543e+04 1.79199e+04 1.82073e+02 3.36321e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56270e+04 -2.69523e+03 -2.58095e+05 5.92105e+02 -1.43841e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56071e+04 -8.82335e+04 1.27380e+06 2.97641e+02 -1.36057e+02 Constr. rmsd 2.98492e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35831999 vol min/aver 0.345! load imb.: force 14.4% pme mesh/force 1.120 Step Time 35832000 71664.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60456e+03 2.43900e+04 1.81653e+04 1.76452e+02 3.47169e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58644e+04 -2.52951e+03 -2.58486e+05 6.08323e+02 -1.43735e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60311e+04 -8.77035e+04 1.27386e+06 2.99911e+02 4.01239e+02 Constr. rmsd 3.14016e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35832999 vol min/aver 0.329! load imb.: force 9.5% pme mesh/force 1.129 Step Time 35833000 71666.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49422e+03 2.42173e+04 1.79368e+04 1.85393e+02 3.42195e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58117e+04 -2.73889e+03 -2.58766e+05 6.13498e+02 -1.44824e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53173e+04 -8.95067e+04 1.27385e+06 2.96090e+02 -2.84708e+02 Constr. rmsd 2.97106e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35833999 vol min/aver 0.309! load imb.: force 11.0% pme mesh/force 1.111 Step Time 35834000 71668.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54217e+03 2.42812e+04 1.79966e+04 1.31152e+02 3.42314e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58180e+04 -2.37739e+03 -2.59163e+05 5.94618e+02 -1.44753e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54970e+04 -8.92564e+04 1.27397e+06 2.97052e+02 -4.84723e+01 Constr. rmsd 2.96616e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35834999 vol min/aver 0.318! load imb.: force 11.5% pme mesh/force 1.113 Step Time 35835000 71670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37281e+03 2.45763e+04 1.82316e+04 2.06271e+02 3.44667e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59150e+04 -2.78910e+03 -2.57984e+05 6.13911e+02 -1.43411e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58929e+04 -8.75176e+04 1.27396e+06 2.99171e+02 6.17165e+01 Constr. rmsd 3.02518e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35835999 vol min/aver 0.328! load imb.: force 10.4% pme mesh/force 1.096 Step Time 35836000 71672.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46878e+03 2.44705e+04 1.81920e+04 1.78200e+02 3.46682e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58272e+04 -3.36031e+03 -2.58328e+05 6.06499e+02 -1.44479e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52165e+04 -8.92623e+04 1.27396e+06 2.95550e+02 -5.28025e+02 Constr. rmsd 2.92996e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35836999 vol min/aver 0.343! load imb.: force 9.0% pme mesh/force 1.117 Step Time 35837000 71674.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35845e+03 2.44121e+04 1.80919e+04 1.86378e+02 3.41854e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56169e+04 -1.63342e+03 -2.59540e+05 5.97835e+02 -1.44491e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52888e+04 -8.92026e+04 1.27406e+06 2.95938e+02 5.07333e+02 Constr. rmsd 2.99228e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35837999 vol min/aver 0.329! load imb.: force 9.8% pme mesh/force 1.121 Step Time 35838000 71676.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43107e+03 2.44181e+04 1.81773e+04 1.99160e+02 3.40869e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55974e+04 -2.56117e+03 -2.58812e+05 6.15477e+02 -1.44526e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50376e+04 -8.94885e+04 1.27397e+06 2.94593e+02 2.12694e+02 Constr. rmsd 3.05001e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35838999 vol min/aver 0.335! load imb.: force 10.8% pme mesh/force 1.119 Step Time 35839000 71678.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45663e+03 2.41682e+04 1.80844e+04 1.75699e+02 3.54176e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55647e+04 -1.69161e+03 -2.59692e+05 6.11109e+02 -1.44781e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56166e+04 -8.91647e+04 1.27400e+06 2.97692e+02 6.27089e+02 Constr. rmsd 2.97230e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35839999 vol min/aver 0.313! load imb.: force 11.6% pme mesh/force 1.076 Step Time 35840000 71680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67492e+03 2.40180e+04 1.80196e+04 1.73905e+02 3.50745e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56449e+04 -2.51035e+03 -2.59146e+05 6.47439e+02 -1.44970e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47168e+04 -9.02535e+04 1.27410e+06 2.92876e+02 1.95681e+01 Constr. rmsd 2.98119e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35840999 vol min/aver 0.324! load imb.: force 10.2% pme mesh/force 1.057 Step Time 35841000 71682.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57913e+03 2.45271e+04 1.82563e+04 1.94098e+02 3.40995e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55613e+04 -2.43452e+03 -2.58872e+05 6.06805e+02 -1.44172e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52039e+04 -8.89682e+04 1.27407e+06 2.95483e+02 -4.85496e+02 Constr. rmsd 3.09263e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35841999 vol min/aver 0.336! load imb.: force 12.8% pme mesh/force 1.091 Step Time 35842000 71684.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37810e+03 2.43147e+04 1.81869e+04 2.05435e+02 3.47925e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58150e+04 -2.67255e+03 -2.59584e+05 6.28718e+02 -1.45249e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54030e+04 -8.98460e+04 1.27429e+06 2.96549e+02 9.20583e-01 Constr. rmsd 3.01785e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35842999 vol min/aver 0.315! load imb.: force 10.0% pme mesh/force 1.086 Step Time 35843000 71686.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28260e+03 2.42263e+04 1.80298e+04 1.93365e+02 3.35736e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58701e+04 -2.19451e+03 -2.59257e+05 6.48935e+02 -1.44843e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53059e+04 -8.95376e+04 1.27430e+06 2.96029e+02 1.60658e+02 Constr. rmsd 3.04646e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35843999 vol min/aver 0.345! load imb.: force 12.0% pme mesh/force 1.085 Step Time 35844000 71688.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54537e+03 2.44060e+04 1.81174e+04 1.91000e+02 3.42958e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56794e+04 -1.80093e+03 -2.59610e+05 5.84358e+02 -1.44458e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47153e+04 -8.97424e+04 1.27429e+06 2.92868e+02 -2.62712e+02 Constr. rmsd 2.97526e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35844999 vol min/aver 0.328! load imb.: force 10.8% pme mesh/force 1.058 Step Time 35845000 71690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53697e+03 2.42494e+04 1.80500e+04 1.78214e+02 3.51893e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58027e+04 -2.77144e+03 -2.58834e+05 6.42984e+02 -1.44626e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52989e+04 -8.93273e+04 1.27434e+06 2.95991e+02 -3.97317e+02 Constr. rmsd 3.04946e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35845999 vol min/aver 0.320! load imb.: force 10.8% pme mesh/force 1.049 Step Time 35846000 71692.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57215e+03 2.39458e+04 1.83049e+04 1.66125e+02 3.63516e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57271e+04 -1.94658e+03 -2.59331e+05 6.37068e+02 -1.44289e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53956e+04 -8.88938e+04 1.27442e+06 2.96509e+02 3.38544e+02 Constr. rmsd 3.02366e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35846999 vol min/aver 0.333! load imb.: force 10.2% pme mesh/force 1.113 Step Time 35847000 71694.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43060e+03 2.44505e+04 1.80122e+04 1.69898e+02 3.53236e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56596e+04 -2.12618e+03 -2.59498e+05 6.40553e+02 -1.44728e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46619e+04 -9.00660e+04 1.27440e+06 2.92582e+02 4.93838e+01 Constr. rmsd 2.99700e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35847999 vol min/aver 0.336! load imb.: force 11.2% pme mesh/force 1.071 Step Time 35848000 71696.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58058e+03 2.40502e+04 1.81675e+04 1.96028e+02 3.37265e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56103e+04 -1.97674e+03 -2.59040e+05 6.04948e+02 -1.44434e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54077e+04 -8.90264e+04 1.27432e+06 2.96574e+02 -1.83808e+02 Constr. rmsd 3.16062e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35848999 vol min/aver 0.317! load imb.: force 26.8% pme mesh/force 1.008 Step Time 35849000 71698.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51221e+03 2.43543e+04 1.80647e+04 1.88029e+02 3.47001e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56121e+04 -2.38840e+03 -2.58561e+05 6.22914e+02 -1.44125e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45639e+04 -8.95614e+04 1.27438e+06 2.92057e+02 -2.06928e+02 Constr. rmsd 2.94743e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35849999 vol min/aver 0.320! load imb.: force 10.9% pme mesh/force 1.089 Step Time 35850000 71700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44536e+03 2.49404e+04 1.79707e+04 2.23057e+02 3.36200e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55740e+04 -2.34184e+03 -2.58301e+05 6.32899e+02 -1.43494e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52555e+04 -8.82389e+04 1.27449e+06 2.95759e+02 -7.49707e+01 Constr. rmsd 2.98229e-06 DD step 35850999 vol min/aver 0.317 load imb.: force 10.3% pme mesh/force 1.083 Step Time 35851000 71702.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45882e+03 2.43715e+04 1.81101e+04 1.80700e+02 3.42126e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58734e+04 -2.61280e+03 -2.58330e+05 6.50840e+02 -1.43876e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54805e+04 -8.83955e+04 1.27449e+06 2.96964e+02 -4.47191e+02 Constr. rmsd 3.07796e-06 DD step 35851999 vol min/aver 0.314 load imb.: force 10.1% pme mesh/force 1.068 Step Time 35852000 71704.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68929e+03 2.41697e+04 1.81206e+04 2.43131e+02 3.39877e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56663e+04 -2.56825e+03 -2.57730e+05 6.20486e+02 -1.43390e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52393e+04 -8.81506e+04 1.27448e+06 2.95672e+02 -2.01554e+02 Constr. rmsd 3.05404e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35852999 vol min/aver 0.320! load imb.: force 10.9% pme mesh/force 1.063 Step Time 35853000 71706.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54813e+03 2.42859e+04 1.81966e+04 1.58821e+02 3.58203e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55794e+04 -2.14984e+03 -2.58320e+05 6.33299e+02 -1.43485e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57968e+04 -8.76885e+04 1.27467e+06 2.98657e+02 5.88304e+02 Constr. rmsd 3.00423e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35853999 vol min/aver 0.339! load imb.: force 10.8% pme mesh/force 1.091 Step Time 35854000 71708.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43691e+03 2.43381e+04 1.81908e+04 2.15358e+02 3.47462e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56356e+04 -2.56291e+03 -2.58463e+05 6.47959e+02 -1.44087e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60760e+04 -8.80107e+04 1.27450e+06 3.00151e+02 -7.73895e+01 Constr. rmsd 3.15369e-06 DD step 35854999 vol min/aver 0.364 load imb.: force 10.3% pme mesh/force 1.081 Step Time 35855000 71710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67677e+03 2.41731e+04 1.80392e+04 2.20477e+02 3.40217e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54580e+04 -2.36439e+03 -2.58512e+05 6.07531e+02 -1.44300e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48475e+04 -8.94521e+04 1.27464e+06 2.93575e+02 2.80531e+01 Constr. rmsd 2.92942e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35855999 vol min/aver 0.332! load imb.: force 8.7% pme mesh/force 1.057 Step Time 35856000 71712.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40527e+03 2.41019e+04 1.82322e+04 2.08976e+02 3.39462e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54002e+04 -2.31297e+03 -2.58722e+05 5.93761e+02 -1.44698e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46426e+04 -9.00557e+04 1.27461e+06 2.92478e+02 1.59036e+02 Constr. rmsd 2.89233e-06 DD step 35856999 vol min/aver 0.334 load imb.: force 9.8% pme mesh/force 1.070 Step Time 35857000 71714.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50988e+03 2.40701e+04 1.81207e+04 1.62966e+02 3.48826e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56297e+04 -2.02136e+03 -2.58964e+05 6.50550e+02 -1.44354e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53929e+04 -8.89607e+04 1.27465e+06 2.96495e+02 1.77836e+02 Constr. rmsd 3.00893e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35857999 vol min/aver 0.337! load imb.: force 10.6% pme mesh/force 1.076 Step Time 35858000 71716.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37574e+03 2.45017e+04 1.80386e+04 1.80116e+02 3.40012e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.52840e+04 -2.43787e+03 -2.57864e+05 6.05316e+02 -1.43916e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52552e+04 -8.86609e+04 1.27459e+06 2.95758e+02 3.13821e+02 Constr. rmsd 3.00796e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35858999 vol min/aver 0.306! load imb.: force 12.9% pme mesh/force 1.039 Step Time 35859000 71718.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47247e+03 2.43180e+04 1.82309e+04 1.96057e+02 3.48148e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53706e+04 -1.88404e+03 -2.59086e+05 6.45822e+02 -1.44255e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56562e+04 -8.85985e+04 1.27488e+06 2.97904e+02 -2.65088e+02 Constr. rmsd 3.08592e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35859999 vol min/aver 0.295! load imb.: force 8.8% pme mesh/force 1.100 Step Time 35860000 71720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51463e+03 2.42987e+04 1.80070e+04 1.76024e+02 3.49821e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54428e+04 -2.31772e+03 -2.58716e+05 6.16526e+02 -1.44480e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51162e+04 -8.93634e+04 1.27480e+06 2.95014e+02 -4.18598e+01 Constr. rmsd 2.95912e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35860999 vol min/aver 0.288! load imb.: force 9.8% pme mesh/force 1.106 Step Time 35861000 71722.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39254e+03 2.37613e+04 1.79766e+04 1.58591e+02 3.46078e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56559e+04 -2.59174e+03 -2.58779e+05 5.98297e+02 -1.45367e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50621e+04 -9.03052e+04 1.27491e+06 2.94724e+02 5.85461e+02 Constr. rmsd 3.10322e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35861999 vol min/aver 0.293! load imb.: force 11.5% pme mesh/force 1.071 Step Time 35862000 71724.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61205e+03 2.42672e+04 1.81177e+04 1.73843e+02 3.44858e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55467e+04 -2.66912e+03 -2.59021e+05 6.02664e+02 -1.44922e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50919e+04 -8.98298e+04 1.27502e+06 2.94884e+02 -3.62299e+02 Constr. rmsd 3.13998e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35862999 vol min/aver 0.290! load imb.: force 10.4% pme mesh/force 1.095 Step Time 35863000 71726.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57546e+03 2.41924e+04 1.80130e+04 2.06787e+02 3.35632e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54762e+04 -1.88163e+03 -2.59552e+05 6.30489e+02 -1.44983e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47351e+04 -9.02482e+04 1.27496e+06 2.92974e+02 -2.63593e+02 Constr. rmsd 2.90230e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35863999 vol min/aver 0.310! load imb.: force 10.5% pme mesh/force 1.118 Step Time 35864000 71728.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29895e+03 2.40660e+04 1.78438e+04 1.99014e+02 3.42584e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56542e+04 -2.29936e+03 -2.59849e+05 6.00897e+02 -1.46060e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47226e+04 -9.13373e+04 1.27494e+06 2.92907e+02 -6.68459e+01 Constr. rmsd 2.97227e-06 DD step 35864999 vol min/aver 0.325 load imb.: force 10.0% pme mesh/force 1.096 Step Time 35865000 71730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56540e+03 2.41453e+04 1.80367e+04 2.07453e+02 3.54792e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56929e+04 -2.13828e+03 -2.59727e+05 6.53021e+02 -1.45017e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48079e+04 -9.02091e+04 1.27511e+06 2.93363e+02 4.15504e+02 Constr. rmsd 2.92680e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35865999 vol min/aver 0.315! load imb.: force 13.1% pme mesh/force 1.071 Step Time 35866000 71732.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45242e+03 2.39087e+04 1.79943e+04 1.88027e+02 3.48744e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57633e+04 -2.03109e+03 -2.59965e+05 6.52411e+02 -1.45549e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51897e+04 -9.03593e+04 1.27524e+06 2.95407e+02 -6.01470e+01 Constr. rmsd 3.03588e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35866999 vol min/aver 0.323! load imb.: force 11.7% pme mesh/force 1.066 Step Time 35867000 71734.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50152e+03 2.41616e+04 1.80842e+04 1.69175e+02 3.38642e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55490e+04 -1.86773e+03 -2.59490e+05 5.93744e+02 -1.44912e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59674e+04 -8.89447e+04 1.27520e+06 2.99570e+02 6.71872e+01 Constr. rmsd 3.02973e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35867999 vol min/aver 0.332! load imb.: force 13.2% pme mesh/force 1.050 Step Time 35868000 71736.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38834e+03 2.43748e+04 1.81680e+04 2.05875e+02 3.43727e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54871e+04 -3.00076e+03 -2.58186e+05 6.17366e+02 -1.44508e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53449e+04 -8.91633e+04 1.27523e+06 2.96238e+02 -3.35279e+02 Constr. rmsd 2.97743e-06 DD step 35868999 vol min/aver 0.332 load imb.: force 9.6% pme mesh/force 1.096 Step Time 35869000 71738.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56502e+03 2.42646e+04 1.79981e+04 1.42106e+02 3.38309e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56130e+04 -2.23128e+03 -2.59060e+05 6.08604e+02 -1.44716e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46700e+04 -9.00465e+04 1.27531e+06 2.92625e+02 -1.47866e+02 Constr. rmsd 2.88221e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35869999 vol min/aver 0.313! load imb.: force 12.9% pme mesh/force 1.086 Step Time 35870000 71740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56151e+03 2.44035e+04 1.80332e+04 1.88198e+02 3.41536e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55324e+04 -3.14870e+03 -2.58046e+05 6.04814e+02 -1.44456e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49432e+04 -8.95127e+04 1.27535e+06 2.94088e+02 3.13832e+02 Constr. rmsd 3.02355e-06 DD step 35870999 vol min/aver 0.333 load imb.: force 7.3% pme mesh/force 1.098 Step Time 35871000 71742.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41991e+03 2.42728e+04 1.80979e+04 2.05796e+02 3.47221e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55432e+04 -3.37456e+03 -2.57639e+05 5.92374e+02 -1.44409e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49100e+04 -8.94989e+04 1.27542e+06 2.93910e+02 2.58946e+02 Constr. rmsd 3.03116e-06 DD step 35871999 vol min/aver 0.351 load imb.: force 10.1% pme mesh/force 1.043 Step Time 35872000 71744.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37150e+03 2.38683e+04 1.83906e+04 1.46971e+02 3.49601e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55141e+04 -2.70413e+03 -2.58970e+05 6.21094e+02 -1.45266e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46240e+04 -9.06417e+04 1.27544e+06 2.92379e+02 -3.45426e+02 Constr. rmsd 2.92430e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35872999 vol min/aver 0.346! load imb.: force 7.8% pme mesh/force 1.092 Step Time 35873000 71746.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49689e+03 2.42999e+04 1.80981e+04 1.96228e+02 3.47753e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53868e+04 -2.52464e+03 -2.59150e+05 6.24389e+02 -1.45095e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51419e+04 -8.99535e+04 1.27550e+06 2.95151e+02 1.59825e+02 Constr. rmsd 2.94595e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35873999 vol min/aver 0.354! load imb.: force 9.2% pme mesh/force 1.098 Step Time 35874000 71748.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50174e+03 2.44191e+04 1.81449e+04 2.03670e+02 3.43424e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54619e+04 -2.73425e+03 -2.58444e+05 6.10948e+02 -1.44402e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55472e+04 -8.88547e+04 1.27552e+06 2.97320e+02 1.37678e+02 Constr. rmsd 3.09346e-06 DD step 35874999 vol min/aver 0.345 load imb.: force 13.8% pme mesh/force 1.082 Step Time 35875000 71750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57991e+03 2.44525e+04 1.80655e+04 1.65932e+02 3.41493e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56585e+04 -2.24163e+03 -2.58636e+05 6.66498e+02 -1.43874e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56291e+04 -8.82450e+04 1.27547e+06 2.97759e+02 4.16460e+01 Constr. rmsd 3.01073e-06 DD step 35875999 vol min/aver 0.325 load imb.: force 13.4% pme mesh/force 1.019 Step Time 35876000 71752.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45710e+03 2.41967e+04 1.80993e+04 1.99152e+02 3.50340e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55363e+04 -2.52791e+03 -2.58550e+05 6.38213e+02 -1.44448e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64126e+04 -8.80355e+04 1.27548e+06 3.01953e+02 -3.86495e+01 Constr. rmsd 3.20862e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35876999 vol min/aver 0.339! load imb.: force 11.1% pme mesh/force 1.110 Step Time 35877000 71754.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62196e+03 2.42929e+04 1.81275e+04 2.21555e+02 3.41163e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58372e+04 -2.61550e+03 -2.58591e+05 6.57184e+02 -1.44036e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62144e+04 -8.78220e+04 1.27558e+06 3.00892e+02 -4.02696e+02 Constr. rmsd 3.07536e-06 DD step 35877999 vol min/aver 0.342 load imb.: force 12.0% pme mesh/force 1.073 Step Time 35878000 71756.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57481e+03 2.40720e+04 1.81829e+04 1.69675e+02 3.53747e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58038e+04 -2.18619e+03 -2.59577e+05 5.95748e+02 -1.44827e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50136e+04 -8.98131e+04 1.27570e+06 2.94464e+02 2.36137e+02 Constr. rmsd 2.99487e-06 DD step 35878999 vol min/aver 0.341 load imb.: force 11.1% pme mesh/force 1.106 Step Time 35879000 71758.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25767e+03 2.42353e+04 1.80410e+04 1.93996e+02 3.35167e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57247e+04 -2.33590e+03 -2.59399e+05 6.07619e+02 -1.45323e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49481e+04 -9.03747e+04 1.27566e+06 2.94114e+02 -1.86530e+00 Constr. rmsd 3.05432e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35879999 vol min/aver 0.354! load imb.: force 11.1% pme mesh/force 1.085 Step Time 35880000 71760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31935e+03 2.41425e+04 1.81334e+04 1.89017e+02 3.35302e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58139e+04 -2.24788e+03 -2.59623e+05 6.04965e+02 -1.45315e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53983e+04 -8.99167e+04 1.27565e+06 2.96523e+02 2.13404e+02 Constr. rmsd 3.05713e-06 DD step 35880999 vol min/aver 0.341 load imb.: force 20.5% pme mesh/force 1.076 Step Time 35881000 71762.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44494e+03 2.44435e+04 1.81598e+04 1.74766e+02 3.49580e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59158e+04 -1.89839e+03 -2.60006e+05 6.50139e+02 -1.44620e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44975e+04 -9.01224e+04 1.27583e+06 2.91702e+02 3.14928e+02 Constr. rmsd 2.95103e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35881999 vol min/aver 0.333! load imb.: force 9.8% pme mesh/force 1.102 Step Time 35882000 71764.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50806e+03 2.41947e+04 1.79652e+04 1.73146e+02 3.46133e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59082e+04 -2.70812e+03 -2.58771e+05 5.58298e+02 -1.44710e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48366e+04 -8.98736e+04 1.27573e+06 2.93517e+02 1.11874e+01 Constr. rmsd 2.94896e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35882999 vol min/aver 0.325! load imb.: force 11.2% pme mesh/force 1.107 Step Time 35883000 71766.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41267e+03 2.42018e+04 1.79018e+04 1.62495e+02 3.46322e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57573e+04 -2.78783e+03 -2.58380e+05 6.25516e+02 -1.44643e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50277e+04 -8.96153e+04 1.27571e+06 2.94540e+02 -2.43359e+02 Constr. rmsd 2.96036e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35883999 vol min/aver 0.353! load imb.: force 10.7% pme mesh/force 1.065 Step Time 35884000 71768.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49998e+03 2.39776e+04 1.79014e+04 1.71820e+02 3.48357e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59820e+04 -2.10500e+03 -2.59289e+05 6.17173e+02 -1.44760e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52536e+04 -8.95067e+04 1.27569e+06 2.95749e+02 -1.56771e+02 Constr. rmsd 3.04965e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35884999 vol min/aver 0.350! load imb.: force 10.4% pme mesh/force 1.063 Step Time 35885000 71770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41570e+03 2.43419e+04 1.79608e+04 1.78708e+02 3.41800e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57632e+04 -2.46751e+03 -2.58872e+05 6.28337e+02 -1.44633e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52395e+04 -8.93938e+04 1.27583e+06 2.95673e+02 4.09589e+02 Constr. rmsd 3.09503e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35885999 vol min/aver 0.321! load imb.: force 13.3% pme mesh/force 1.043 Step Time 35886000 71772.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34914e+03 2.42720e+04 1.80281e+04 2.13865e+02 3.49966e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59603e+04 -2.53886e+03 -2.59131e+05 6.11350e+02 -1.44735e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51387e+04 -8.95966e+04 1.27589e+06 2.95134e+02 2.18504e+02 Constr. rmsd 3.01460e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35886999 vol min/aver 0.351! load imb.: force 10.0% pme mesh/force 1.106 Step Time 35887000 71774.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55021e+03 2.47320e+04 1.80654e+04 1.75192e+02 3.41032e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60623e+04 -2.39227e+03 -2.59522e+05 5.76005e+02 -1.44343e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54941e+04 -8.88486e+04 1.27608e+06 2.97036e+02 -2.27449e+02 Constr. rmsd 2.98415e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35887999 vol min/aver 0.339! load imb.: force 10.0% pme mesh/force 1.082 Step Time 35888000 71776.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42608e+03 2.42182e+04 1.79829e+04 1.74715e+02 3.41896e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59733e+04 -2.40220e+03 -2.59489e+05 6.01783e+02 -1.45096e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53767e+04 -8.97190e+04 1.27634e+06 2.96408e+02 3.27361e+02 Constr. rmsd 3.01001e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35888999 vol min/aver 0.353! load imb.: force 10.4% pme mesh/force 1.087 Step Time 35889000 71778.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39137e+03 2.43057e+04 1.80279e+04 2.11501e+02 3.47478e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61452e+04 -2.18355e+03 -2.60462e+05 6.48483e+02 -1.45441e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46806e+04 -9.07601e+04 1.27633e+06 2.92682e+02 4.71786e+01 Constr. rmsd 2.94929e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35889999 vol min/aver 0.335! load imb.: force 9.3% pme mesh/force 1.048 Step Time 35890000 71780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24608e+03 2.43037e+04 1.80900e+04 1.74948e+02 3.54201e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60656e+04 -2.43832e+03 -2.58938e+05 6.15273e+02 -1.44339e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49667e+04 -8.93723e+04 1.27630e+06 2.94214e+02 3.19281e+02 Constr. rmsd 3.06958e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35890999 vol min/aver 0.350! load imb.: force 12.7% pme mesh/force 1.062 Step Time 35891000 71782.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39150e+03 2.41832e+04 1.79834e+04 2.31734e+02 3.48792e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59961e+04 -2.41644e+03 -2.59645e+05 6.36325e+02 -1.45152e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55151e+04 -8.96366e+04 1.27627e+06 2.97149e+02 -3.83901e+02 Constr. rmsd 2.90154e-06 DD step 35891999 vol min/aver 0.337 load imb.: force 8.9% pme mesh/force 1.087 Step Time 35892000 71784.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54616e+03 2.44152e+04 1.80450e+04 1.96766e+02 3.43429e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60029e+04 -3.40298e+03 -2.58282e+05 6.40042e+02 -1.44405e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54113e+04 -8.89936e+04 1.27634e+06 2.96593e+02 -6.45314e+02 Constr. rmsd 2.99216e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35892999 vol min/aver 0.344! load imb.: force 10.8% pme mesh/force 1.047 Step Time 35893000 71786.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61995e+03 2.42059e+04 1.79657e+04 1.87645e+02 3.38991e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59666e+04 -3.07205e+03 -2.58425e+05 6.29573e+02 -1.44532e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61037e+04 -8.84285e+04 1.27630e+06 3.00299e+02 4.34151e+01 Constr. rmsd 3.03698e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35893999 vol min/aver 0.329! load imb.: force 8.9% pme mesh/force 1.077 Step Time 35894000 71788.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45095e+03 2.42241e+04 1.79182e+04 1.74631e+02 3.47540e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62297e+04 -2.22475e+03 -2.59627e+05 5.79397e+02 -1.44799e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53938e+04 -8.94056e+04 1.27633e+06 2.96500e+02 1.60445e+02 Constr. rmsd 2.90939e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35894999 vol min/aver 0.344! load imb.: force 10.6% pme mesh/force 1.064 Step Time 35895000 71790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57925e+03 2.46426e+04 1.80680e+04 1.85046e+02 3.53769e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60530e+04 -2.97101e+03 -2.58452e+05 6.31289e+02 -1.43726e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55052e+04 -8.82209e+04 1.27644e+06 2.97096e+02 -2.84968e+01 Constr. rmsd 3.01161e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35895999 vol min/aver 0.343! load imb.: force 8.9% pme mesh/force 1.093 Step Time 35896000 71792.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40501e+03 2.40254e+04 1.79177e+04 1.84740e+02 3.49351e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62340e+04 -2.83113e+03 -2.58663e+05 5.71822e+02 -1.44662e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49128e+04 -8.97494e+04 1.27632e+06 2.93925e+02 1.96129e+02 Constr. rmsd 3.02888e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35896999 vol min/aver 0.356! load imb.: force 9.1% pme mesh/force 1.056 Step Time 35897000 71794.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54532e+03 2.41758e+04 1.80964e+04 1.67317e+02 3.41834e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62051e+04 -2.05859e+03 -2.60159e+05 6.14863e+02 -1.44994e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49388e+04 -9.00552e+04 1.27657e+06 2.94064e+02 3.82425e+02 Constr. rmsd 2.98033e-06 DD step 35897999 vol min/aver 0.349 load imb.: force 13.8% pme mesh/force 1.084 Step Time 35898000 71796.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39732e+03 2.45300e+04 1.79072e+04 1.84579e+02 3.41580e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60277e+04 -2.78275e+03 -2.59046e+05 6.17290e+02 -1.44749e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54852e+04 -8.92640e+04 1.27660e+06 2.96989e+02 2.32654e+01 Constr. rmsd 3.06585e-06 DD step 35898999 vol min/aver 0.348 load imb.: force 15.0% pme mesh/force 1.062 Step Time 35899000 71798.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48784e+03 2.42241e+04 1.78721e+04 1.95898e+02 3.34029e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58402e+04 -2.24580e+03 -2.59678e+05 5.96371e+02 -1.45367e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58987e+04 -8.94686e+04 1.27658e+06 2.99202e+02 1.99635e+02 Constr. rmsd 3.09423e-06 DD step 35899999 vol min/aver 0.356 load imb.: force 10.3% pme mesh/force 1.070 Step Time 35900000 71800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59960e+03 2.41008e+04 1.78236e+04 1.66450e+02 3.47583e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59237e+04 -1.81784e+03 -2.60388e+05 6.09400e+02 -1.45507e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46666e+04 -9.08401e+04 1.27655e+06 2.92607e+02 3.05113e+02 Constr. rmsd 3.14660e-06 DD step 35900999 vol min/aver 0.359 load imb.: force 7.9% pme mesh/force 1.103 Step Time 35901000 71802.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64618e+03 2.39612e+04 1.78844e+04 1.64674e+02 3.54022e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59336e+04 -1.57432e+03 -2.59643e+05 6.27249e+02 -1.44460e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54851e+04 -8.89744e+04 1.27650e+06 2.96988e+02 5.14481e+02 Constr. rmsd 3.15999e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35901999 vol min/aver 0.357! load imb.: force 12.5% pme mesh/force 1.087 Step Time 35902000 71804.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62174e+03 2.43143e+04 1.78488e+04 1.90710e+02 3.45265e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59768e+04 -2.61437e+03 -2.59096e+05 6.23726e+02 -1.44682e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56496e+04 -8.90322e+04 1.27662e+06 2.97868e+02 4.33655e+01 Constr. rmsd 2.93565e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35902999 vol min/aver 0.363! load imb.: force 18.5% pme mesh/force 1.085 Step Time 35903000 71806.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47142e+03 2.43992e+04 1.81398e+04 2.25168e+02 3.41448e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57273e+04 -2.47569e+03 -2.58644e+05 5.83113e+02 -1.44159e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55204e+04 -8.86389e+04 1.27663e+06 2.97177e+02 1.12545e+02 Constr. rmsd 2.96931e-06 DD step 35903999 vol min/aver 0.348 load imb.: force 9.1% pme mesh/force 1.052 Step Time 35904000 71808.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48766e+03 2.43534e+04 1.79266e+04 1.68036e+02 3.49781e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59124e+04 -2.27911e+03 -2.59105e+05 5.79159e+02 -1.44459e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60437e+04 -8.84155e+04 1.27683e+06 2.99978e+02 -4.31066e+02 Constr. rmsd 2.96093e-06 DD step 35904999 vol min/aver 0.340 load imb.: force 8.9% pme mesh/force 1.085 Step Time 35905000 71810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58812e+03 2.43610e+04 1.79973e+04 1.45859e+02 3.43238e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58074e+04 -2.59622e+03 -2.58601e+05 6.19440e+02 -1.44246e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59886e+04 -8.82574e+04 1.27662e+06 2.99683e+02 -3.06711e+01 Constr. rmsd 3.18992e-06 DD step 35905999 vol min/aver 0.337 load imb.: force 10.6% pme mesh/force 1.111 Step Time 35906000 71812.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59721e+03 2.45640e+04 1.79410e+04 1.81513e+02 3.43624e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59099e+04 -2.19370e+03 -2.58612e+05 6.49282e+02 -1.43526e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53679e+04 -8.81586e+04 1.27673e+06 2.96361e+02 3.81217e+02 Constr. rmsd 3.01657e-06 DD step 35906999 vol min/aver 0.330 load imb.: force 9.6% pme mesh/force 1.079 Step Time 35907000 71814.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58106e+03 2.49628e+04 1.80962e+04 2.01946e+02 3.39529e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56634e+04 -2.31169e+03 -2.57670e+05 6.59337e+02 -1.42422e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61840e+04 -8.62381e+04 1.27677e+06 3.00729e+02 -1.00326e+02 Constr. rmsd 3.02552e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35907999 vol min/aver 0.323! load imb.: force 10.5% pme mesh/force 1.090 Step Time 35908000 71816.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53664e+03 2.46545e+04 1.79722e+04 1.87811e+02 3.48713e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59863e+04 -2.50362e+03 -2.58090e+05 6.13299e+02 -1.43155e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57208e+04 -8.74347e+04 1.27675e+06 2.98250e+02 3.62819e+02 Constr. rmsd 2.89736e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35908999 vol min/aver 0.340! load imb.: force 10.3% pme mesh/force 1.081 Step Time 35909000 71818.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51501e+03 2.44953e+04 1.78845e+04 1.87114e+02 3.43715e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58914e+04 -2.34895e+03 -2.59070e+05 6.31133e+02 -1.44377e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58319e+04 -8.85452e+04 1.27680e+06 2.98844e+02 -5.23560e+01 Constr. rmsd 3.09892e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35909999 vol min/aver 0.345! load imb.: force 12.7% pme mesh/force 1.101 Step Time 35910000 71820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56320e+03 2.39309e+04 1.79709e+04 2.06413e+02 3.51964e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59370e+04 -1.98020e+03 -2.58910e+05 6.20598e+02 -1.44142e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59459e+04 -8.81959e+04 1.27682e+06 2.99455e+02 3.00777e+02 Constr. rmsd 3.10109e-06 DD step 35910999 vol min/aver 0.331 load imb.: force 11.0% pme mesh/force 1.083 Step Time 35911000 71822.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62330e+03 2.40399e+04 1.79649e+04 1.67955e+02 3.44736e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58927e+04 -2.67861e+03 -2.58629e+05 6.73864e+02 -1.44498e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47965e+04 -8.97013e+04 1.27669e+06 2.93303e+02 -6.07900e+02 Constr. rmsd 2.92380e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35911999 vol min/aver 0.329! load imb.: force 9.9% pme mesh/force 1.100 Step Time 35912000 71824.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53058e+03 2.44370e+04 1.79604e+04 2.14677e+02 3.42681e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60357e+04 -2.18993e+03 -2.58778e+05 6.07404e+02 -1.43755e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56409e+04 -8.81145e+04 1.27684e+06 2.97822e+02 3.60821e+02 Constr. rmsd 3.11298e-06 DD step 35912999 vol min/aver 0.335 load imb.: force 9.7% pme mesh/force 1.110 Step Time 35913000 71826.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45529e+03 2.44675e+04 1.79634e+04 2.24611e+02 3.63552e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60208e+04 -2.02274e+03 -2.58850e+05 6.27803e+02 -1.43478e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53787e+04 -8.80991e+04 1.27691e+06 2.96419e+02 2.18264e+02 Constr. rmsd 3.04003e-06 DD step 35913999 vol min/aver 0.343 load imb.: force 9.4% pme mesh/force 1.137 Step Time 35914000 71828.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39738e+03 2.44147e+04 1.80920e+04 1.91122e+02 3.49313e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58929e+04 -1.92219e+03 -2.58961e+05 6.40231e+02 -1.43762e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53821e+04 -8.83795e+04 1.27709e+06 2.96437e+02 1.10326e+02 Constr. rmsd 3.00541e-06 DD step 35914999 vol min/aver 0.327 load imb.: force 14.5% pme mesh/force 1.100 Step Time 35915000 71830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47183e+03 2.43822e+04 1.81233e+04 1.50573e+02 3.48001e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59328e+04 -2.28242e+03 -2.58944e+05 6.06204e+02 -1.44080e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51939e+04 -8.88860e+04 1.27695e+06 2.95430e+02 -9.99277e+00 Constr. rmsd 2.96505e-06 DD step 35915999 vol min/aver 0.323 load imb.: force 11.1% pme mesh/force 1.102 Step Time 35916000 71832.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50277e+03 2.44467e+04 1.80338e+04 2.11990e+02 3.56064e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60447e+04 -1.81406e+03 -2.59775e+05 6.21397e+02 -1.44167e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52741e+04 -8.88930e+04 1.27714e+06 2.95859e+02 4.60151e+02 Constr. rmsd 2.80330e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35916999 vol min/aver 0.330! load imb.: force 9.0% pme mesh/force 1.125 Step Time 35917000 71834.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31880e+03 2.40307e+04 1.79623e+04 1.87771e+02 3.55833e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60384e+04 -1.94781e+03 -2.59439e+05 5.83631e+02 -1.44707e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53685e+04 -8.93381e+04 1.27700e+06 2.96364e+02 8.89134e+01 Constr. rmsd 3.06287e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35917999 vol min/aver 0.339! load imb.: force 11.9% pme mesh/force 1.064 Step Time 35918000 71836.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42616e+03 2.43000e+04 1.81784e+04 2.17262e+02 3.45717e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58338e+04 -2.44157e+03 -2.59090e+05 6.01630e+02 -1.44517e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54237e+04 -8.90932e+04 1.27717e+06 2.96659e+02 3.03265e+02 Constr. rmsd 3.10440e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35918999 vol min/aver 0.359! load imb.: force 11.8% pme mesh/force 1.066 Step Time 35919000 71838.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47315e+03 2.46415e+04 1.79067e+04 1.75758e+02 3.48697e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61062e+04 -2.28615e+03 -2.59240e+05 6.22537e+02 -1.44113e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52357e+04 -8.88776e+04 1.27710e+06 2.95653e+02 4.42882e+02 Constr. rmsd 2.98694e-06 DD step 35919999 vol min/aver 0.351 load imb.: force 11.9% pme mesh/force 1.105 Step Time 35920000 71840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46732e+03 2.41594e+04 1.79807e+04 1.86026e+02 3.51030e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57409e+04 -1.92015e+03 -2.59763e+05 6.36215e+02 -1.45003e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55115e+04 -8.94912e+04 1.27711e+06 2.97129e+02 9.13555e+01 Constr. rmsd 3.03016e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35920999 vol min/aver 0.357! load imb.: force 10.5% pme mesh/force 1.116 Step Time 35921000 71842.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65502e+03 2.45702e+04 1.79641e+04 1.83539e+02 3.41342e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56588e+04 -1.58771e+03 -2.59821e+05 6.25490e+02 -1.44338e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53719e+04 -8.89665e+04 1.27723e+06 2.96382e+02 1.41462e+02 Constr. rmsd 2.96769e-06 DD step 35921999 vol min/aver 0.361 load imb.: force 9.7% pme mesh/force 1.098 Step Time 35922000 71844.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63930e+03 2.42821e+04 1.80927e+04 2.33669e+02 3.52263e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56879e+04 -3.04377e+03 -2.57811e+05 5.98952e+02 -1.43797e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57734e+04 -8.80238e+04 1.27720e+06 2.98531e+02 3.94709e+01 Constr. rmsd 2.95052e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35922999 vol min/aver 0.357! load imb.: force 11.1% pme mesh/force 1.101 Step Time 35923000 71846.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59207e+03 2.41488e+04 1.81875e+04 1.71211e+02 3.50191e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54916e+04 -2.56867e+03 -2.58355e+05 6.11379e+02 -1.44219e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61093e+04 -8.81100e+04 1.27727e+06 3.00329e+02 -1.33778e+02 Constr. rmsd 3.06973e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35923999 vol min/aver 0.355! load imb.: force 11.0% pme mesh/force 1.051 Step Time 35924000 71848.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55965e+03 2.48139e+04 1.82222e+04 1.80250e+02 3.52905e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57142e+04 -2.96115e+03 -2.57624e+05 5.80849e+02 -1.42985e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55630e+04 -8.74225e+04 1.27735e+06 2.97405e+02 -1.35476e+02 Constr. rmsd 2.99793e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35924999 vol min/aver 0.375! load imb.: force 10.2% pme mesh/force 1.060 Step Time 35925000 71850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53492e+03 2.43687e+04 1.80632e+04 1.79790e+02 3.50744e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55401e+04 -2.22069e+03 -2.58765e+05 6.02688e+02 -1.44189e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60208e+04 -8.81678e+04 1.27734e+06 2.99856e+02 -1.27759e+01 Constr. rmsd 3.06732e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35925999 vol min/aver 0.352! load imb.: force 12.2% pme mesh/force 1.069 Step Time 35926000 71852.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60683e+03 2.43708e+04 1.80852e+04 1.82428e+02 3.33585e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55741e+04 -2.10167e+03 -2.59026e+05 6.13309e+02 -1.44359e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53511e+04 -8.90081e+04 1.27741e+06 2.96271e+02 -1.41743e+02 Constr. rmsd 3.05561e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35926999 vol min/aver 0.356! load imb.: force 10.5% pme mesh/force 1.098 Step Time 35927000 71854.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56011e+03 2.43518e+04 1.79978e+04 1.76981e+02 3.51245e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56478e+04 -2.49513e+03 -2.58269e+05 5.99379e+02 -1.43918e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51618e+04 -8.87564e+04 1.27749e+06 2.95257e+02 6.19908e+01 Constr. rmsd 3.00297e-06 DD step 35927999 vol min/aver 0.339 load imb.: force 9.0% pme mesh/force 1.065 Step Time 35928000 71856.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50391e+03 2.44648e+04 1.80706e+04 2.13645e+02 3.60424e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57197e+04 -2.58057e+03 -2.59089e+05 6.00795e+02 -1.44492e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51886e+04 -8.93035e+04 1.27753e+06 2.95401e+02 7.50947e+02 Constr. rmsd 2.91197e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35928999 vol min/aver 0.332! load imb.: force 9.8% pme mesh/force 1.083 Step Time 35929000 71858.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50099e+03 2.43555e+04 1.80819e+04 1.65826e+02 3.46118e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58028e+04 -1.72481e+03 -2.59588e+05 6.67212e+02 -1.44278e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50955e+04 -8.91823e+04 1.27746e+06 2.94903e+02 2.08527e+02 Constr. rmsd 3.03343e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35929999 vol min/aver 0.330! load imb.: force 9.4% pme mesh/force 1.089 Step Time 35930000 71860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45310e+03 2.46775e+04 1.80488e+04 2.03778e+02 3.50197e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55300e+04 -2.93803e+03 -2.57883e+05 6.50325e+02 -1.43756e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56777e+04 -8.80780e+04 1.27744e+06 2.98019e+02 -2.26016e+02 Constr. rmsd 2.99480e-06 DD step 35930999 vol min/aver 0.337 load imb.: force 13.4% pme mesh/force 1.073 Step Time 35931000 71862.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43907e+03 2.41964e+04 1.80046e+04 2.02452e+02 3.40816e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56325e+04 -1.58448e+03 -2.59599e+05 6.41897e+02 -1.44658e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55088e+04 -8.91495e+04 1.27743e+06 2.97115e+02 3.32271e+01 Constr. rmsd 3.09937e-06 DD step 35931999 vol min/aver 0.336 load imb.: force 14.3% pme mesh/force 1.103 Step Time 35932000 71864.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36230e+03 2.43914e+04 1.79563e+04 1.85675e+02 3.36556e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56471e+04 -2.29082e+03 -2.58494e+05 6.24359e+02 -1.44252e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51271e+04 -8.91245e+04 1.27764e+06 2.95072e+02 -2.09811e+02 Constr. rmsd 2.89541e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35932999 vol min/aver 0.330! load imb.: force 10.5% pme mesh/force 1.067 Step Time 35933000 71866.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59153e+03 2.42302e+04 1.78794e+04 2.03028e+02 3.51008e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57255e+04 -2.54485e+03 -2.59126e+05 6.23396e+02 -1.44907e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53719e+04 -8.95353e+04 1.27781e+06 2.96382e+02 3.99941e+01 Constr. rmsd 3.05595e-06 DD step 35933999 vol min/aver 0.322 load imb.: force 9.9% pme mesh/force 1.069 Step Time 35934000 71868.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36414e+03 2.42474e+04 1.79400e+04 1.67516e+02 3.56366e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56293e+04 -2.66577e+03 -2.59180e+05 6.21428e+02 -1.45313e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53190e+04 -8.99939e+04 1.27783e+06 2.96099e+02 3.00204e+02 Constr. rmsd 3.01500e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 35934999 vol min/aver 0.279! load imb.: force 10.2% pme mesh/force 1.068 Step Time 35935000 71870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43884e+03 2.43334e+04 1.79647e+04 1.91953e+02 3.44573e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54678e+04 -3.00669e+03 -2.57879e+05 6.21844e+02 -1.44421e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48388e+04 -8.95822e+04 1.27784e+06 2.93529e+02 -3.13927e+02 Constr. rmsd 2.89284e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35935999 vol min/aver 0.295! load imb.: force 8.9% pme mesh/force 1.133 Step Time 35936000 71872.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37792e+03 2.44155e+04 1.77704e+04 1.65294e+02 3.41744e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54318e+04 -2.50551e+03 -2.59005e+05 6.24002e+02 -1.45308e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54689e+04 -8.98390e+04 1.27788e+06 2.96902e+02 -6.23099e+01 Constr. rmsd 2.97578e-06 DD step 35936999 vol min/aver 0.307 load imb.: force 12.3% pme mesh/force 1.093 Step Time 35937000 71874.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52091e+03 2.41137e+04 1.78493e+04 1.81083e+02 3.49248e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57522e+04 -2.30864e+03 -2.59198e+05 6.72120e+02 -1.44925e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56274e+04 -8.92977e+04 1.27786e+06 2.97750e+02 3.17946e+02 Constr. rmsd 2.92242e-06 DD step 35937999 vol min/aver 0.309 load imb.: force 10.3% pme mesh/force 1.107 Step Time 35938000 71876.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42135e+03 2.38587e+04 1.80030e+04 1.80676e+02 3.54172e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57932e+04 -2.11793e+03 -2.59504e+05 6.19807e+02 -1.45203e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54200e+04 -8.97832e+04 1.27786e+06 2.96640e+02 6.59505e+02 Constr. rmsd 2.98948e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35938999 vol min/aver 0.318! load imb.: force 11.1% pme mesh/force 1.078 Step Time 35939000 71878.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46243e+03 2.44400e+04 1.78420e+04 2.16630e+02 3.45492e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57438e+04 -1.92777e+03 -2.59030e+05 6.31856e+02 -1.44166e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51024e+04 -8.90635e+04 1.27788e+06 2.94940e+02 -6.48769e+01 Constr. rmsd 3.07407e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 35939999 vol min/aver 0.305! load imb.: force 11.9% pme mesh/force 1.081 Step Time 35940000 71880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55954e+03 2.44803e+04 1.80851e+04 1.63755e+02 3.48563e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57891e+04 -2.29960e+03 -2.59049e+05 6.39029e+02 -1.44147e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51140e+04 -8.90325e+04 1.27803e+06 2.95002e+02 3.37791e+02 Constr. rmsd 2.98547e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35940999 vol min/aver 0.311! load imb.: force 7.5% pme mesh/force 1.136 Step Time 35941000 71882.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43819e+03 2.42203e+04 1.80470e+04 2.11350e+02 3.54229e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56501e+04 -2.55107e+03 -2.58914e+05 5.89189e+02 -1.44767e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52314e+04 -8.95356e+04 1.27799e+06 2.95630e+02 6.29524e+01 Constr. rmsd 2.94789e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35941999 vol min/aver 0.314! load imb.: force 8.8% pme mesh/force 1.119 Step Time 35942000 71884.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36183e+03 2.46537e+04 1.77659e+04 2.04627e+02 3.24032e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57175e+04 -2.03103e+03 -2.58972e+05 6.18203e+02 -1.44441e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47980e+04 -8.96428e+04 1.27803e+06 2.93310e+02 7.50799e+01 Constr. rmsd 3.14894e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35942999 vol min/aver 0.328! load imb.: force 9.7% pme mesh/force 1.096 Step Time 35943000 71886.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53632e+03 2.42350e+04 1.77412e+04 1.97523e+02 3.44848e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59349e+04 -2.56990e+03 -2.58317e+05 6.03027e+02 -1.44191e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55545e+04 -8.86362e+04 1.27790e+06 2.97359e+02 9.22664e+01 Constr. rmsd 3.10748e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35943999 vol min/aver 0.320! load imb.: force 9.8% pme mesh/force 1.146 Step Time 35944000 71888.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54057e+03 2.41984e+04 1.81615e+04 1.85075e+02 3.47399e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54245e+04 -1.87201e+03 -2.59010e+05 6.19091e+02 -1.44278e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44288e+04 -8.98496e+04 1.27811e+06 2.91334e+02 -1.06672e+02 Constr. rmsd 2.84425e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35944999 vol min/aver 0.315! load imb.: force 10.3% pme mesh/force 1.085 Step Time 35945000 71890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35625e+03 2.40557e+04 1.80345e+04 1.82269e+02 3.46551e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53562e+04 -2.88022e+03 -2.57569e+05 6.11242e+02 -1.44388e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58790e+04 -8.85085e+04 1.27795e+06 2.99097e+02 -4.30422e+02 Constr. rmsd 2.98096e-06 DD step 35945999 vol min/aver 0.334 load imb.: force 7.6% pme mesh/force 1.150 Step Time 35946000 71892.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45859e+03 2.41696e+04 1.80594e+04 1.74980e+02 3.44061e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57106e+04 -2.46630e+03 -2.58865e+05 6.52548e+02 -1.44665e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49715e+04 -8.96938e+04 1.27808e+06 2.94239e+02 -5.39694e+01 Constr. rmsd 2.89896e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35946999 vol min/aver 0.339! load imb.: force 11.5% pme mesh/force 1.084 Step Time 35947000 71894.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44692e+03 2.41437e+04 1.81309e+04 1.51801e+02 3.47328e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53600e+04 -2.89685e+03 -2.57784e+05 6.45393e+02 -1.44329e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49474e+04 -8.93812e+04 1.27801e+06 2.94110e+02 -3.09521e+02 Constr. rmsd 3.04201e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35947999 vol min/aver 0.333! load imb.: force 8.6% pme mesh/force 1.095 Step Time 35948000 71896.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46912e+03 2.45204e+04 1.81643e+04 1.84310e+02 3.43885e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54109e+04 -2.05454e+03 -2.58851e+05 6.19733e+02 -1.44098e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57189e+04 -8.83792e+04 1.27818e+06 2.98240e+02 2.31732e+02 Constr. rmsd 3.13291e-06 DD step 35948999 vol min/aver 0.331 load imb.: force 10.4% pme mesh/force 1.101 Step Time 35949000 71898.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39829e+03 2.50669e+04 1.80173e+04 1.64595e+02 3.43311e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54166e+04 -3.19993e+03 -2.56854e+05 5.99496e+02 -1.42957e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52780e+04 -8.76794e+04 1.27831e+06 2.95880e+02 -2.97174e+00 Constr. rmsd 2.94480e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35949999 vol min/aver 0.334! load imb.: force 12.6% pme mesh/force 1.086 Step Time 35950000 71900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51878e+03 2.46714e+04 1.80908e+04 1.69551e+02 3.52597e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56510e+04 -2.36393e+03 -2.57843e+05 6.31689e+02 -1.42948e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58022e+04 -8.71460e+04 1.27841e+06 2.98685e+02 4.94240e+02 Constr. rmsd 2.98349e-06 DD step 35950999 vol min/aver 0.336 load imb.: force 10.5% pme mesh/force 1.119 Step Time 35951000 71902.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40590e+03 2.51066e+04 1.80180e+04 1.91273e+02 3.42446e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56894e+04 -2.68683e+03 -2.58367e+05 6.38884e+02 -1.43580e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64940e+04 -8.70855e+04 1.27830e+06 3.02388e+02 -3.03257e+02 Constr. rmsd 2.93369e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35951999 vol min/aver 0.329! load imb.: force 9.6% pme mesh/force 1.088 Step Time 35952000 71904.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63571e+03 2.46691e+04 1.82255e+04 1.93930e+02 3.39422e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58166e+04 -2.45422e+03 -2.58147e+05 6.19358e+02 -1.43046e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62287e+04 -8.68177e+04 1.27834e+06 3.00968e+02 -1.17984e+02 Constr. rmsd 2.99411e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35952999 vol min/aver 0.336! load imb.: force 11.6% pme mesh/force 1.112 Step Time 35953000 71906.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43100e+03 2.44946e+04 1.80082e+04 1.86751e+02 3.59927e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58657e+04 -2.39444e+03 -2.58109e+05 6.37335e+02 -1.43281e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59115e+04 -8.73695e+04 1.27834e+06 2.99270e+02 3.25424e+02 Constr. rmsd 3.15426e-06 DD step 35953999 vol min/aver 0.312 load imb.: force 9.8% pme mesh/force 1.083 Step Time 35954000 71908.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60525e+03 2.38446e+04 1.81344e+04 1.89829e+02 3.60111e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60544e+04 -3.50387e+03 -2.57084e+05 6.82518e+02 -1.43476e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62471e+04 -8.72290e+04 1.27824e+06 3.01067e+02 -5.73109e+01 Constr. rmsd 3.02426e-06 DD step 35954999 vol min/aver 0.346 load imb.: force 9.9% pme mesh/force 1.124 Step Time 35955000 71910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64990e+03 2.40225e+04 1.80100e+04 2.17319e+02 3.57659e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58527e+04 -2.36633e+03 -2.58652e+05 6.18996e+02 -1.44071e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59134e+04 -8.81574e+04 1.27851e+06 2.99281e+02 1.38543e+01 Constr. rmsd 3.01816e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35955999 vol min/aver 0.328! load imb.: force 6.9% pme mesh/force 1.121 Step Time 35956000 71912.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62048e+03 2.42011e+04 1.79946e+04 1.81995e+02 3.35845e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55423e+04 -2.69379e+03 -2.58134e+05 6.15707e+02 -1.44313e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55088e+04 -8.88040e+04 1.27857e+06 2.97115e+02 -3.83255e+02 Constr. rmsd 3.07197e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35956999 vol min/aver 0.333! load imb.: force 12.8% pme mesh/force 1.104 Step Time 35957000 71914.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55199e+03 2.41651e+04 1.80360e+04 1.68451e+02 3.60076e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58357e+04 -2.93448e+03 -2.56845e+05 6.15504e+02 -1.42806e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52094e+04 -8.75962e+04 1.27851e+06 2.95513e+02 -9.96653e-01 Constr. rmsd 3.10144e-06 DD step 35957999 vol min/aver 0.340 load imb.: force 13.1% pme mesh/force 1.113 Step Time 35958000 71916.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56103e+03 2.46003e+04 1.79910e+04 2.05833e+02 3.56236e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58607e+04 -3.07728e+03 -2.57061e+05 6.18783e+02 -1.42739e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64822e+04 -8.62564e+04 1.27838e+06 3.02325e+02 3.03399e+02 Constr. rmsd 3.03915e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35958999 vol min/aver 0.346! load imb.: force 14.6% pme mesh/force 1.088 Step Time 35959000 71918.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59435e+03 2.45036e+04 1.81123e+04 1.94625e+02 3.45325e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57697e+04 -2.33083e+03 -2.58682e+05 6.60204e+02 -1.43724e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61891e+04 -8.75354e+04 1.27846e+06 3.00756e+02 1.01097e+02 Constr. rmsd 3.10207e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35959999 vol min/aver 0.333! load imb.: force 10.3% pme mesh/force 1.084 Step Time 35960000 71920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34815e+03 2.48409e+04 1.79977e+04 1.54393e+02 3.43785e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56114e+04 -2.34641e+03 -2.58508e+05 6.34561e+02 -1.43830e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51818e+04 -8.86480e+04 1.27858e+06 2.95365e+02 -1.35178e+02 Constr. rmsd 2.91540e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35960999 vol min/aver 0.321! load imb.: force 10.5% pme mesh/force 1.108 Step Time 35961000 71922.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48015e+03 2.47589e+04 1.80024e+04 2.37399e+02 3.53116e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57434e+04 -2.45801e+03 -2.58057e+05 6.46625e+02 -1.43115e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57608e+04 -8.73547e+04 1.27859e+06 2.98464e+02 1.65018e+02 Constr. rmsd 2.96424e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35961999 vol min/aver 0.322! load imb.: force 9.1% pme mesh/force 1.112 Step Time 35962000 71924.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62748e+03 2.46576e+04 1.79842e+04 1.83705e+02 3.39662e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58123e+04 -1.82372e+03 -2.59234e+05 6.52894e+02 -1.43743e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50429e+04 -8.86998e+04 1.27868e+06 2.94621e+02 1.70527e+01 Constr. rmsd 3.05561e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35962999 vol min/aver 0.332! load imb.: force 9.2% pme mesh/force 1.116 Step Time 35963000 71926.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45322e+03 2.43112e+04 1.80937e+04 1.51055e+02 3.49509e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60224e+04 -2.13642e+03 -2.58601e+05 6.24802e+02 -1.43586e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51145e+04 -8.84713e+04 1.27867e+06 2.95004e+02 1.47033e+01 Constr. rmsd 2.91698e-06 DD step 35963999 vol min/aver 0.334 load imb.: force 10.8% pme mesh/force 1.107 Step Time 35964000 71928.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35936e+03 2.46759e+04 1.79037e+04 1.47947e+02 3.36312e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59171e+04 -2.89657e+03 -2.58319e+05 5.98669e+02 -1.44249e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56445e+04 -8.86048e+04 1.27869e+06 2.97841e+02 -2.67561e+02 Constr. rmsd 3.05390e-06 DD step 35964999 vol min/aver 0.350 load imb.: force 9.9% pme mesh/force 1.118 Step Time 35965000 71930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69256e+03 2.45780e+04 1.79599e+04 1.73592e+02 3.41342e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57380e+04 -2.57552e+03 -2.58388e+05 6.55772e+02 -1.43752e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51821e+04 -8.85704e+04 1.27868e+06 2.95366e+02 -5.56417e+02 Constr. rmsd 3.05240e-06 DD step 35965999 vol min/aver 0.352 load imb.: force 9.1% pme mesh/force 1.114 Step Time 35966000 71932.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65670e+03 2.45014e+04 1.81049e+04 1.83052e+02 3.41590e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58250e+04 -3.03194e+03 -2.57859e+05 6.02225e+02 -1.43602e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46722e+04 -8.89300e+04 1.27873e+06 2.92637e+02 -7.59067e+01 Constr. rmsd 2.96327e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35966999 vol min/aver 0.329! load imb.: force 13.1% pme mesh/force 1.052 Step Time 35967000 71934.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43918e+03 2.41258e+04 1.80109e+04 1.92106e+02 3.44350e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57516e+04 -2.49492e+03 -2.57967e+05 6.12251e+02 -1.43887e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55318e+04 -8.83549e+04 1.27873e+06 2.97238e+02 -6.39786e+01 Constr. rmsd 3.03901e-06 DD step 35967999 vol min/aver 0.346 load imb.: force 10.6% pme mesh/force 1.084 Step Time 35968000 71936.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59488e+03 2.40410e+04 1.81061e+04 1.85163e+02 3.46346e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59020e+04 -2.62367e+03 -2.58200e+05 6.51283e+02 -1.43880e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58696e+04 -8.80103e+04 1.27885e+06 2.99046e+02 3.78452e+00 Constr. rmsd 3.03303e-06 DD step 35968999 vol min/aver 0.354 load imb.: force 8.7% pme mesh/force 1.083 Step Time 35969000 71938.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47562e+03 2.44288e+04 1.79709e+04 1.90130e+02 3.36248e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56770e+04 -2.74839e+03 -2.58105e+05 6.29710e+02 -1.44119e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48628e+04 -8.92560e+04 1.27895e+06 2.93657e+02 -1.18788e+02 Constr. rmsd 2.91559e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35969999 vol min/aver 0.363! load imb.: force 10.3% pme mesh/force 1.090 Step Time 35970000 71940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30699e+03 2.42381e+04 1.78774e+04 2.45336e+02 3.47695e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56276e+04 -1.94528e+03 -2.59231e+05 6.27112e+02 -1.44777e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46835e+04 -9.00933e+04 1.27901e+06 2.92697e+02 2.05919e+02 Constr. rmsd 2.88687e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35970999 vol min/aver 0.341! load imb.: force 11.0% pme mesh/force 1.131 Step Time 35971000 71942.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45863e+03 2.43875e+04 1.78710e+04 1.80300e+02 3.44885e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56974e+04 -1.83007e+03 -2.59627e+05 6.17938e+02 -1.44796e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54438e+04 -8.93522e+04 1.27901e+06 2.96767e+02 2.29295e+02 Constr. rmsd 3.02549e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35971999 vol min/aver 0.325! load imb.: force 12.6% pme mesh/force 1.062 Step Time 35972000 71944.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58865e+03 2.43420e+04 1.77414e+04 2.07600e+02 3.45332e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56686e+04 -2.23862e+03 -2.59107e+05 6.00217e+02 -1.44744e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53684e+04 -8.93751e+04 1.27912e+06 2.96364e+02 4.47813e+02 Constr. rmsd 2.99218e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35972999 vol min/aver 0.342! load imb.: force 14.2% pme mesh/force 1.113 Step Time 35973000 71946.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55430e+03 2.44193e+04 1.80920e+04 2.17576e+02 3.41766e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57602e+04 -2.43046e+03 -2.58492e+05 6.17701e+02 -1.43843e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49012e+04 -8.89422e+04 1.27921e+06 2.93863e+02 6.97336e+01 Constr. rmsd 2.96292e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35973999 vol min/aver 0.339! load imb.: force 12.4% pme mesh/force 1.080 Step Time 35974000 71948.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33184e+03 2.45362e+04 1.80620e+04 1.91302e+02 3.45382e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57102e+04 -2.37054e+03 -2.58583e+05 6.30153e+02 -1.44038e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52422e+04 -8.87955e+04 1.27927e+06 2.95688e+02 2.73918e+02 Constr. rmsd 3.09461e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35974999 vol min/aver 0.339! load imb.: force 9.6% pme mesh/force 1.082 Step Time 35975000 71950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54457e+03 2.45208e+04 1.80150e+04 2.01198e+02 3.41674e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56777e+04 -2.69151e+03 -2.58094e+05 6.24644e+02 -1.43785e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54762e+04 -8.83087e+04 1.27936e+06 2.96941e+02 1.10384e+02 Constr. rmsd 3.15754e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35975999 vol min/aver 0.334! load imb.: force 10.4% pme mesh/force 1.104 Step Time 35976000 71952.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46757e+03 2.43301e+04 1.80771e+04 2.03915e+02 3.44259e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58035e+04 -2.73922e+03 -2.58900e+05 6.50993e+02 -1.44663e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51474e+04 -8.95159e+04 1.27943e+06 2.95180e+02 -2.14177e+02 Constr. rmsd 2.99265e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35976999 vol min/aver 0.331! load imb.: force 8.8% pme mesh/force 1.089 Step Time 35977000 71954.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60019e+03 2.44501e+04 1.82841e+04 1.98651e+02 3.46648e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57901e+04 -2.57137e+03 -2.58830e+05 6.07935e+02 -1.44004e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44929e+04 -8.95110e+04 1.27944e+06 2.91677e+02 -2.27724e+02 Constr. rmsd 3.01905e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35977999 vol min/aver 0.332! load imb.: force 11.0% pme mesh/force 1.051 Step Time 35978000 71956.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41291e+03 2.41635e+04 1.80642e+04 1.90602e+02 3.57008e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54912e+04 -2.92295e+03 -2.58461e+05 6.10100e+02 -1.44882e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46870e+04 -9.01946e+04 1.27945e+06 2.92716e+02 6.01462e+01 Constr. rmsd 2.91316e-06 DD step 35978999 vol min/aver 0.329 load imb.: force 9.5% pme mesh/force 1.073 Step Time 35979000 71958.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39576e+03 2.43485e+04 1.80421e+04 1.84513e+02 3.43677e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56368e+04 -2.84907e+03 -2.58323e+05 6.13042e+02 -1.44515e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49716e+04 -8.95432e+04 1.27932e+06 2.94240e+02 -4.17197e+02 Constr. rmsd 2.91066e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35979999 vol min/aver 0.331! load imb.: force 9.0% pme mesh/force 1.102 Step Time 35980000 71960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43756e+03 2.43297e+04 1.79646e+04 1.90354e+02 3.50811e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58232e+04 -2.64078e+03 -2.57660e+05 6.12729e+02 -1.43435e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56760e+04 -8.77590e+04 1.27934e+06 2.98010e+02 5.75579e+02 Constr. rmsd 3.01926e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35980999 vol min/aver 0.350! load imb.: force 8.9% pme mesh/force 1.082 Step Time 35981000 71962.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35970e+03 2.43576e+04 1.81217e+04 1.99724e+02 3.45796e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55882e+04 -2.65305e+03 -2.57724e+05 6.00417e+02 -1.43692e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48204e+04 -8.88718e+04 1.27926e+06 2.93431e+02 1.12155e+02 Constr. rmsd 2.93239e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35981999 vol min/aver 0.332! load imb.: force 8.5% pme mesh/force 1.104 Step Time 35982000 71964.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54800e+03 2.42047e+04 1.80602e+04 1.85974e+02 3.37744e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56578e+04 -2.37558e+03 -2.58372e+05 6.61383e+02 -1.44052e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57421e+04 -8.83097e+04 1.27930e+06 2.98364e+02 -3.29641e+02 Constr. rmsd 3.12823e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35982999 vol min/aver 0.312! load imb.: force 9.4% pme mesh/force 1.107 Step Time 35983000 71966.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59615e+03 2.41731e+04 1.80698e+04 1.76980e+02 3.48997e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55516e+04 -2.50478e+03 -2.57366e+05 6.63789e+02 -1.43149e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61319e+04 -8.70174e+04 1.27928e+06 3.00450e+02 -1.97015e+02 Constr. rmsd 2.99257e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35983999 vol min/aver 0.292! load imb.: force 11.0% pme mesh/force 1.108 Step Time 35984000 71968.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55850e+03 2.41493e+04 1.80079e+04 1.53793e+02 3.43815e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58540e+04 -3.49748e+03 -2.56562e+05 6.76272e+02 -1.43222e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50480e+04 -8.81737e+04 1.27929e+06 2.94648e+02 -3.78538e+02 Constr. rmsd 2.93329e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35984999 vol min/aver 0.299! load imb.: force 14.3% pme mesh/force 1.090 Step Time 35985000 71970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63355e+03 2.42242e+04 1.81321e+04 1.94386e+02 3.34365e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56576e+04 -2.13035e+03 -2.59076e+05 6.06474e+02 -1.44414e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52105e+04 -8.92038e+04 1.27949e+06 2.95518e+02 -1.99732e+02 Constr. rmsd 2.91052e-06 DD step 35985999 vol min/aver 0.307 load imb.: force 12.0% pme mesh/force 1.063 Step Time 35986000 71972.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57829e+03 2.39233e+04 1.79657e+04 1.65342e+02 3.50924e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57830e+04 -1.97530e+03 -2.58748e+05 6.23939e+02 -1.44175e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53894e+04 -8.87854e+04 1.27964e+06 2.96476e+02 2.04130e+02 Constr. rmsd 3.04973e-06 DD step 35986999 vol min/aver 0.299 load imb.: force 10.5% pme mesh/force 1.065 Step Time 35987000 71974.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51785e+03 2.42916e+04 1.79874e+04 1.51882e+02 3.52053e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57919e+04 -1.94817e+03 -2.59130e+05 6.34518e+02 -1.44183e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53394e+04 -8.88434e+04 1.27973e+06 2.96208e+02 1.20284e+02 Constr. rmsd 3.01473e-06 DD step 35987999 vol min/aver 0.298 load imb.: force 8.3% pme mesh/force 1.102 Step Time 35988000 71976.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53074e+03 2.42846e+04 1.79783e+04 1.85105e+02 3.41885e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57431e+04 -2.28891e+03 -2.58319e+05 6.22100e+02 -1.43845e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57246e+04 -8.81205e+04 1.27960e+06 2.98270e+02 -1.15771e+01 Constr. rmsd 3.09303e-06 DD step 35988999 vol min/aver 0.285 load imb.: force 9.0% pme mesh/force 1.095 Step Time 35989000 71978.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55650e+03 2.42750e+04 1.79736e+04 1.82755e+02 3.53867e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56647e+04 -2.51392e+03 -2.58358e+05 6.19900e+02 -1.44061e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60331e+04 -8.80283e+04 1.27967e+06 2.99921e+02 1.01384e+02 Constr. rmsd 3.06387e-06 DD step 35989999 vol min/aver 0.284 load imb.: force 11.9% pme mesh/force 1.129 Step Time 35990000 71980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60941e+03 2.45622e+04 1.78153e+04 1.88485e+02 3.43581e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57112e+04 -2.20358e+03 -2.58427e+05 6.20200e+02 -1.43688e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55343e+04 -8.81540e+04 1.27973e+06 2.97252e+02 2.73950e+02 Constr. rmsd 3.09433e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35990999 vol min/aver 0.304! load imb.: force 9.3% pme mesh/force 1.083 Step Time 35991000 71982.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50253e+03 2.43635e+04 1.82573e+04 1.96418e+02 3.57401e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56898e+04 -2.67428e+03 -2.57716e+05 6.55173e+02 -1.43151e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57107e+04 -8.74406e+04 1.27987e+06 2.98196e+02 2.08139e+02 Constr. rmsd 2.93341e-06 DD step 35991999 vol min/aver 0.287 load imb.: force 9.8% pme mesh/force 1.134 Step Time 35992000 71984.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53603e+03 2.43555e+04 1.81625e+04 1.62746e+02 3.52785e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56726e+04 -2.12445e+03 -2.58757e+05 6.15036e+02 -1.43849e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60061e+04 -8.78428e+04 1.27991e+06 2.99777e+02 2.31645e+02 Constr. rmsd 3.07344e-06 DD step 35992999 vol min/aver 0.308 load imb.: force 9.9% pme mesh/force 1.100 Step Time 35993000 71986.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45882e+03 2.44529e+04 1.82268e+04 1.72284e+02 3.45610e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57768e+04 -1.59482e+03 -2.59878e+05 5.90493e+02 -1.44339e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50163e+04 -8.93227e+04 1.28005e+06 2.94479e+02 -3.83213e+00 Constr. rmsd 2.85448e-06 DD step 35993999 vol min/aver 0.323 load imb.: force 9.1% pme mesh/force 1.097 Step Time 35994000 71988.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38287e+03 2.44520e+04 1.82009e+04 1.39996e+02 3.52987e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57888e+04 -2.10530e+03 -2.58799e+05 5.94097e+02 -1.43816e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50352e+04 -8.87806e+04 1.28008e+06 2.94580e+02 -1.17728e+01 Constr. rmsd 2.93288e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35994999 vol min/aver 0.331! load imb.: force 13.3% pme mesh/force 1.095 Step Time 35995000 71990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47004e+03 2.40733e+04 1.81481e+04 1.96036e+02 3.43948e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55249e+04 -2.40001e+03 -2.59172e+05 6.16218e+02 -1.45104e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48491e+04 -9.02550e+04 1.27997e+06 2.93584e+02 4.70250e+01 Constr. rmsd 3.10075e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35995999 vol min/aver 0.322! load imb.: force 10.5% pme mesh/force 1.050 Step Time 35996000 71992.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45905e+03 2.40975e+04 1.80802e+04 1.91604e+02 3.46550e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56315e+04 -2.30246e+03 -2.58689e+05 6.00017e+02 -1.44466e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49377e+04 -8.95288e+04 1.27994e+06 2.94058e+02 -3.30862e+00 Constr. rmsd 2.91579e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35996999 vol min/aver 0.350! load imb.: force 9.7% pme mesh/force 1.132 Step Time 35997000 71994.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55999e+03 2.42030e+04 1.80802e+04 1.55344e+02 3.50258e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57595e+04 -1.86794e+03 -2.59182e+05 6.34916e+02 -1.44154e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51667e+04 -8.89876e+04 1.28017e+06 2.95284e+02 -1.45609e+02 Constr. rmsd 2.93713e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35997999 vol min/aver 0.337! load imb.: force 12.8% pme mesh/force 1.100 Step Time 35998000 71996.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52517e+03 2.41811e+04 1.81252e+04 1.75645e+02 3.37393e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56452e+04 -1.93707e+03 -2.59547e+05 5.99234e+02 -1.44858e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54308e+04 -8.94275e+04 1.28019e+06 2.96697e+02 -1.89363e+01 Constr. rmsd 3.12350e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35998999 vol min/aver 0.330! load imb.: force 13.6% pme mesh/force 1.062 Step Time 35999000 71998.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58491e+03 2.43286e+04 1.80358e+04 1.76576e+02 3.45220e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56103e+04 -2.94245e+03 -2.57869e+05 6.07705e+02 -1.44015e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51936e+04 -8.88217e+04 1.28023e+06 2.95428e+02 4.44333e+01 Constr. rmsd 3.47497e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35999999 vol min/aver 0.335! load imb.: force 11.9% pme mesh/force 1.070 Step Time 36000000 72000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40767e+03 2.41181e+04 1.81190e+04 1.96249e+02 3.52334e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56924e+04 -2.69337e+03 -2.58359e+05 6.08434e+02 -1.44387e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60528e+04 -8.83343e+04 1.28019e+06 3.00027e+02 -1.42313e+02 Constr. rmsd 2.98510e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36000999 vol min/aver 0.343! load imb.: force 10.7% pme mesh/force 1.097 Step Time 36001000 72002.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32795e+03 2.42513e+04 1.80627e+04 1.56545e+02 3.45069e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57781e+04 -2.54537e+03 -2.58652e+05 6.62820e+02 -1.44508e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47348e+04 -8.97730e+04 1.28018e+06 2.92972e+02 -1.14585e+02 Constr. rmsd 3.12877e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36001999 vol min/aver 0.328! load imb.: force 11.0% pme mesh/force 1.059 Step Time 36002000 72004.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27402e+03 2.43651e+04 1.81043e+04 1.98170e+02 3.53018e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60072e+04 -2.49443e+03 -2.58847e+05 6.09719e+02 -1.44253e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54392e+04 -8.88137e+04 1.28020e+06 2.96743e+02 2.46875e+02 Constr. rmsd 2.95967e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36002999 vol min/aver 0.329! load imb.: force 9.5% pme mesh/force 1.103 Step Time 36003000 72006.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56575e+03 2.41804e+04 1.80777e+04 2.01065e+02 3.45034e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56170e+04 -2.74610e+03 -2.57746e+05 6.40288e+02 -1.43760e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56488e+04 -8.81111e+04 1.28011e+06 2.97864e+02 -3.50376e+02 Constr. rmsd 2.96961e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36003999 vol min/aver 0.333! load imb.: force 11.1% pme mesh/force 1.075 Step Time 36004000 72008.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54859e+03 2.46210e+04 1.81302e+04 2.01938e+02 3.38326e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55099e+04 -2.36453e+03 -2.58438e+05 6.17439e+02 -1.43790e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52687e+04 -8.85213e+04 1.28017e+06 2.95830e+02 3.55729e+01 Constr. rmsd 3.13181e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36004999 vol min/aver 0.331! load imb.: force 11.3% pme mesh/force 1.089 Step Time 36005000 72010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31431e+03 2.42258e+04 1.80431e+04 2.07118e+02 3.50835e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57679e+04 -2.51199e+03 -2.58660e+05 6.24349e+02 -1.44481e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48397e+04 -8.96414e+04 1.28022e+06 2.93533e+02 -2.18161e+02 Constr. rmsd 2.94962e-06 DD step 36005999 vol min/aver 0.349 load imb.: force 10.8% pme mesh/force 1.078 Step Time 36006000 72012.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62562e+03 2.39602e+04 1.81669e+04 1.96681e+02 3.53495e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56628e+04 -2.69674e+03 -2.57752e+05 6.31523e+02 -1.43670e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53923e+04 -8.82775e+04 1.28024e+06 2.96492e+02 6.37027e+01 Constr. rmsd 2.85097e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36006999 vol min/aver 0.352! load imb.: force 12.4% pme mesh/force 1.105 Step Time 36007000 72014.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46509e+03 2.43367e+04 1.81992e+04 1.65468e+02 3.53900e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58927e+04 -2.24425e+03 -2.58584e+05 6.43706e+02 -1.43587e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54812e+04 -8.81055e+04 1.28036e+06 2.96967e+02 2.28752e+02 Constr. rmsd 3.03188e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36007999 vol min/aver 0.350! load imb.: force 9.8% pme mesh/force 1.100 Step Time 36008000 72016.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50318e+03 2.41466e+04 1.80359e+04 1.83698e+02 3.42689e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55939e+04 -2.23865e+03 -2.57957e+05 6.48245e+02 -1.43658e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57141e+04 -8.79436e+04 1.28032e+06 2.98214e+02 1.45165e+02 Constr. rmsd 2.95904e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36008999 vol min/aver 0.348! load imb.: force 10.6% pme mesh/force 1.051 Step Time 36009000 72018.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38250e+03 2.41148e+04 1.80408e+04 1.99518e+02 3.57772e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57748e+04 -2.17057e+03 -2.59007e+05 5.91906e+02 -1.44496e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52273e+04 -8.92685e+04 1.28051e+06 2.95608e+02 2.96717e+02 Constr. rmsd 3.02564e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36009999 vol min/aver 0.344! load imb.: force 11.2% pme mesh/force 1.094 Step Time 36010000 72020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53736e+03 2.42200e+04 1.81901e+04 1.53155e+02 3.48294e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56496e+04 -2.37799e+03 -2.58340e+05 6.42303e+02 -1.43843e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53076e+04 -8.85351e+04 1.28039e+06 2.96038e+02 -1.93903e+02 Constr. rmsd 3.06072e-06 DD step 36010999 vol min/aver 0.338 load imb.: force 10.1% pme mesh/force 1.116 Step Time 36011000 72022.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57739e+03 2.36387e+04 1.80662e+04 1.87741e+02 3.50932e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57474e+04 -2.45845e+03 -2.58270e+05 5.95406e+02 -1.44406e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54277e+04 -8.89784e+04 1.28039e+06 2.96681e+02 4.04853e+02 Constr. rmsd 2.99473e-06 DD step 36011999 vol min/aver 0.348 load imb.: force 9.0% pme mesh/force 1.064 Step Time 36012000 72024.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45738e+03 2.41183e+04 1.81543e+04 1.77860e+02 3.43820e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57182e+04 -2.61481e+03 -2.58376e+05 7.32836e+02 -1.44194e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47022e+04 -8.94918e+04 1.28055e+06 2.92798e+02 -5.12398e+02 Constr. rmsd 2.94836e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36012999 vol min/aver 0.333! load imb.: force 13.0% pme mesh/force 1.049 Step Time 36013000 72026.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32789e+03 2.38305e+04 1.80449e+04 1.80031e+02 3.54755e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57361e+04 -2.41173e+03 -2.58825e+05 6.30243e+02 -1.44939e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55418e+04 -8.93975e+04 1.28062e+06 2.97292e+02 -1.90706e+02 Constr. rmsd 2.95918e-06 DD step 36013999 vol min/aver 0.328 load imb.: force 11.6% pme mesh/force 1.060 Step Time 36014000 72028.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45034e+03 2.45514e+04 1.82797e+04 1.77016e+02 3.51472e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55491e+04 -3.00636e+03 -2.58141e+05 5.81192e+02 -1.44044e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51022e+04 -8.89419e+04 1.28071e+06 2.94939e+02 -9.67417e+01 Constr. rmsd 3.01390e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36014999 vol min/aver 0.316! load imb.: force 12.6% pme mesh/force 1.101 Step Time 36015000 72030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58608e+03 2.45005e+04 1.82118e+04 1.56635e+02 3.49620e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55840e+04 -2.43368e+03 -2.58204e+05 6.09257e+02 -1.43493e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53859e+04 -8.81073e+04 1.28075e+06 2.96457e+02 1.10959e+02 Constr. rmsd 3.00474e-06 DD step 36015999 vol min/aver 0.326 load imb.: force 7.5% pme mesh/force 1.112 Step Time 36016000 72032.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54973e+03 2.44752e+04 1.82671e+04 2.02347e+02 3.47794e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55707e+04 -1.92900e+03 -2.58726e+05 6.01581e+02 -1.43511e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52720e+04 -8.82387e+04 1.28070e+06 2.95848e+02 2.11743e+02 Constr. rmsd 3.05885e-06 DD step 36016999 vol min/aver 0.329 load imb.: force 9.5% pme mesh/force 1.086 Step Time 36017000 72034.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64964e+03 2.42673e+04 1.81125e+04 1.96013e+02 3.33592e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55818e+04 -2.45270e+03 -2.57941e+05 6.42631e+02 -1.43608e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58937e+04 -8.77140e+04 1.28086e+06 2.99175e+02 -1.25634e+02 Constr. rmsd 3.03344e-06 DD step 36017999 vol min/aver 0.348 load imb.: force 9.0% pme mesh/force 1.065 Step Time 36018000 72036.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47163e+03 2.39318e+04 1.81387e+04 1.81527e+02 3.40502e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57685e+04 -2.15579e+03 -2.58814e+05 6.31837e+02 -1.44440e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55909e+04 -8.88496e+04 1.28087e+06 2.97554e+02 7.06945e+01 Constr. rmsd 3.06528e-06 DD step 36018999 vol min/aver 0.355 load imb.: force 9.3% pme mesh/force 1.104 Step Time 36019000 72038.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66387e+03 2.42371e+04 1.81998e+04 1.90237e+02 3.45635e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54388e+04 -2.68882e+03 -2.57935e+05 6.27516e+02 -1.43810e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52383e+04 -8.85714e+04 1.28084e+06 2.95667e+02 6.88853e+01 Constr. rmsd 2.95469e-06 DD step 36019999 vol min/aver 0.347 load imb.: force 10.4% pme mesh/force 1.100 Step Time 36020000 72040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46012e+03 2.45848e+04 1.82867e+04 1.69495e+02 3.52870e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53065e+04 -2.18365e+03 -2.58255e+05 6.29173e+02 -1.43473e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56275e+04 -8.78458e+04 1.28091e+06 2.97750e+02 3.72913e+02 Constr. rmsd 3.04117e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36020999 vol min/aver 0.339! load imb.: force 10.5% pme mesh/force 1.074 Step Time 36021000 72042.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33847e+03 2.45286e+04 1.82238e+04 1.55117e+02 3.50562e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54348e+04 -2.84075e+03 -2.58354e+05 6.48341e+02 -1.44360e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54487e+04 -8.89116e+04 1.28095e+06 2.96793e+02 4.15680e+02 Constr. rmsd 3.06183e-06 DD step 36021999 vol min/aver 0.346 load imb.: force 10.2% pme mesh/force 1.094 Step Time 36022000 72044.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52365e+03 2.43235e+04 1.81985e+04 2.14823e+02 3.41963e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53567e+04 -2.20319e+03 -2.58558e+05 6.50304e+02 -1.44074e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54479e+04 -8.86266e+04 1.28091e+06 2.96789e+02 -6.50494e+01 Constr. rmsd 3.02627e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36022999 vol min/aver 0.359! load imb.: force 11.0% pme mesh/force 1.085 Step Time 36023000 72046.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55388e+03 2.45106e+04 1.82594e+04 1.98184e+02 3.51625e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57071e+04 -2.36826e+03 -2.58500e+05 6.47131e+02 -1.43476e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52926e+04 -8.81831e+04 1.28103e+06 2.95958e+02 -2.58418e+02 Constr. rmsd 3.02834e-06 DD step 36023999 vol min/aver 0.364 load imb.: force 12.0% pme mesh/force 1.045 Step Time 36024000 72048.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46303e+03 2.43041e+04 1.79611e+04 1.77159e+02 3.54882e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55242e+04 -2.05403e+03 -2.59012e+05 6.29721e+02 -1.44458e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46993e+04 -8.97590e+04 1.28111e+06 2.92782e+02 4.79900e+02 Constr. rmsd 2.85631e-06 DD step 36024999 vol min/aver 0.350 load imb.: force 9.4% pme mesh/force 1.056 Step Time 36025000 72050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52840e+03 2.45672e+04 1.79062e+04 2.13145e+02 3.48449e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53133e+04 -1.90190e+03 -2.59064e+05 6.47769e+02 -1.44305e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50550e+04 -8.92503e+04 1.28126e+06 2.94686e+02 3.14113e+01 Constr. rmsd 2.87703e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36025999 vol min/aver 0.343! load imb.: force 10.9% pme mesh/force 1.126 Step Time 36026000 72052.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61456e+03 2.44736e+04 1.83451e+04 1.63917e+02 3.56487e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54347e+04 -2.28298e+03 -2.58180e+05 6.25740e+02 -1.43240e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53295e+04 -8.79106e+04 1.28110e+06 2.96155e+02 2.94533e+02 Constr. rmsd 3.14521e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36026999 vol min/aver 0.336! load imb.: force 8.2% pme mesh/force 1.067 Step Time 36027000 72054.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42945e+03 2.44524e+04 1.82119e+04 2.14215e+02 3.55244e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53477e+04 -2.85939e+03 -2.57599e+05 5.99990e+02 -1.43651e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54609e+04 -8.81897e+04 1.28121e+06 2.96858e+02 -9.37972e+01 Constr. rmsd 3.02863e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36027999 vol min/aver 0.349! load imb.: force 11.0% pme mesh/force 1.089 Step Time 36028000 72056.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45914e+03 2.43839e+04 1.79319e+04 1.78557e+02 3.47128e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56926e+04 -2.59926e+03 -2.58268e+05 6.53407e+02 -1.44096e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52762e+04 -8.88202e+04 1.28124e+06 2.95870e+02 1.24828e+02 Constr. rmsd 2.90747e-06 DD step 36028999 vol min/aver 0.323 load imb.: force 10.8% pme mesh/force 1.089 Step Time 36029000 72058.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45422e+03 2.47606e+04 1.81919e+04 1.80726e+02 3.49000e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55973e+04 -3.10913e+03 -2.57385e+05 6.04667e+02 -1.43215e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55561e+04 -8.76588e+04 1.28118e+06 2.97368e+02 -2.37071e+02 Constr. rmsd 3.09674e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36029999 vol min/aver 0.337! load imb.: force 11.2% pme mesh/force 1.088 Step Time 36030000 72060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53974e+03 2.43319e+04 1.78877e+04 1.39852e+02 3.39472e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56308e+04 -2.43972e+03 -2.57701e+05 6.19856e+02 -1.43596e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59662e+04 -8.76303e+04 1.28116e+06 2.99563e+02 -1.99377e+02 Constr. rmsd 2.93931e-06 DD step 36030999 vol min/aver 0.345 load imb.: force 8.8% pme mesh/force 1.127 Step Time 36031000 72062.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37990e+03 2.43063e+04 1.82626e+04 1.99296e+02 3.42573e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54019e+04 -2.34828e+03 -2.58438e+05 6.01744e+02 -1.44208e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55628e+04 -8.86457e+04 1.28127e+06 2.97404e+02 -4.12041e+02 Constr. rmsd 3.02992e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36031999 vol min/aver 0.346! load imb.: force 9.6% pme mesh/force 1.090 Step Time 36032000 72064.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49132e+03 2.45145e+04 1.80351e+04 1.92474e+02 3.41579e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54814e+04 -2.11600e+03 -2.58698e+05 6.32087e+02 -1.44051e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51655e+04 -8.88859e+04 1.28136e+06 2.95277e+02 3.45511e+02 Constr. rmsd 2.90845e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36032999 vol min/aver 0.336! load imb.: force 10.8% pme mesh/force 1.108 Step Time 36033000 72066.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35807e+03 2.39379e+04 1.81313e+04 1.76694e+02 3.48743e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56770e+04 -1.96923e+03 -2.58993e+05 5.99139e+02 -1.44595e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61448e+04 -8.84501e+04 1.28124e+06 3.00519e+02 4.08193e+02 Constr. rmsd 3.02715e-06 DD step 36033999 vol min/aver 0.341 load imb.: force 9.8% pme mesh/force 1.129 Step Time 36034000 72068.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52955e+03 2.45607e+04 1.80951e+04 1.89067e+02 3.48561e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53906e+04 -1.67299e+03 -2.59010e+05 6.11614e+02 -1.43821e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51316e+04 -8.86895e+04 1.28138e+06 2.95096e+02 1.28504e+02 Constr. rmsd 3.00564e-06 DD step 36034999 vol min/aver 0.346 load imb.: force 9.3% pme mesh/force 1.078 Step Time 36035000 72070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36308e+03 2.42930e+04 1.79094e+04 1.77315e+02 3.44194e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55409e+04 -2.14594e+03 -2.59022e+05 6.21396e+02 -1.44821e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51361e+04 -8.96853e+04 1.28149e+06 2.95120e+02 2.96758e+01 Constr. rmsd 3.01350e-06 DD step 36035999 vol min/aver 0.354 load imb.: force 10.6% pme mesh/force 1.109 Step Time 36036000 72072.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53428e+03 2.43436e+04 1.79810e+04 1.93492e+02 3.39677e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56704e+04 -2.34157e+03 -2.59412e+05 6.36578e+02 -1.44997e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52187e+04 -8.97784e+04 1.28151e+06 2.95562e+02 -2.46968e+01 Constr. rmsd 2.97912e-06 DD step 36036999 vol min/aver 0.336 load imb.: force 12.7% pme mesh/force 1.099 Step Time 36037000 72074.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54124e+03 2.42861e+04 1.79895e+04 1.97359e+02 3.60219e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57824e+04 -2.75108e+03 -2.58837e+05 6.14469e+02 -1.44574e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45482e+04 -9.00262e+04 1.28169e+06 2.91973e+02 1.70797e+02 Constr. rmsd 2.85982e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36037999 vol min/aver 0.362! load imb.: force 9.9% pme mesh/force 1.140 Step Time 36038000 72076.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67390e+03 2.41741e+04 1.80324e+04 1.78908e+02 3.51433e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56873e+04 -1.42338e+03 -2.59901e+05 6.23300e+02 -1.44440e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42405e+04 -9.02000e+04 1.28165e+06 2.90326e+02 -2.06014e+00 Constr. rmsd 3.02694e-06 DD step 36038999 vol min/aver 0.352 load imb.: force 10.4% pme mesh/force 1.097 Step Time 36039000 72078.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68720e+03 2.45271e+04 1.80384e+04 1.75534e+02 3.41414e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57642e+04 -2.78713e+03 -2.58179e+05 5.94270e+02 -1.43765e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57306e+04 -8.80348e+04 1.28157e+06 2.98302e+02 -3.10542e+02 Constr. rmsd 2.96213e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36039999 vol min/aver 0.349! load imb.: force 10.6% pme mesh/force 1.096 Step Time 36040000 72080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53988e+03 2.45134e+04 1.80173e+04 2.13647e+02 3.56938e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55918e+04 -2.44674e+03 -2.58382e+05 6.31764e+02 -1.43752e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58558e+04 -8.78957e+04 1.28166e+06 2.98972e+02 1.81188e+02 Constr. rmsd 2.90134e-06 DD step 36040999 vol min/aver 0.340 load imb.: force 9.8% pme mesh/force 1.110 Step Time 36041000 72082.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61821e+03 2.41574e+04 1.79455e+04 1.81961e+02 3.50904e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58002e+04 -2.83214e+03 -2.58385e+05 6.48248e+02 -1.44357e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48620e+04 -8.94948e+04 1.28165e+06 2.93653e+02 -3.78740e+02 Constr. rmsd 3.02478e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36041999 vol min/aver 0.335! load imb.: force 13.1% pme mesh/force 1.068 Step Time 36042000 72084.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58650e+03 2.47724e+04 1.81184e+04 1.54618e+02 3.40253e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53465e+04 -2.32592e+03 -2.58317e+05 6.22553e+02 -1.43639e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62624e+04 -8.73766e+04 1.28162e+06 3.01149e+02 9.13822e+01 Constr. rmsd 3.01199e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36042999 vol min/aver 0.353! load imb.: force 13.1% pme mesh/force 1.148 Step Time 36043000 72086.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51852e+03 2.41623e+04 1.82739e+04 1.85400e+02 3.58266e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53899e+04 -2.60805e+03 -2.58226e+05 5.65835e+02 -1.44156e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53038e+04 -8.88521e+04 1.28166e+06 2.96018e+02 -2.66763e+02 Constr. rmsd 3.11570e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36043999 vol min/aver 0.340! load imb.: force 12.4% pme mesh/force 1.101 Step Time 36044000 72088.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50925e+03 2.43473e+04 1.80294e+04 1.62217e+02 3.49747e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57966e+04 -1.26314e+03 -2.60559e+05 6.40578e+02 -1.44839e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48321e+04 -9.00068e+04 1.28198e+06 2.93493e+02 6.66164e+02 Constr. rmsd 3.03196e-06 DD step 36044999 vol min/aver 0.336 load imb.: force 13.8% pme mesh/force 1.068 Step Time 36045000 72090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53507e+03 2.43565e+04 1.81336e+04 2.17197e+02 3.56528e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56372e+04 -2.02496e+03 -2.59557e+05 6.14093e+02 -1.44523e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49876e+04 -8.95353e+04 1.28193e+06 2.94325e+02 4.23944e+02 Constr. rmsd 2.93833e-06 DD step 36045999 vol min/aver 0.327 load imb.: force 14.1% pme mesh/force 1.077 Step Time 36046000 72092.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50140e+03 2.43120e+04 1.81304e+04 1.75422e+02 3.48692e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54721e+04 -2.48104e+03 -2.58706e+05 6.10042e+02 -1.44499e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57032e+04 -8.87953e+04 1.28203e+06 2.98156e+02 -3.74466e+01 Constr. rmsd 2.91792e-06 DD step 36046999 vol min/aver 0.319 load imb.: force 11.8% pme mesh/force 1.098 Step Time 36047000 72094.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49762e+03 2.47511e+04 1.79587e+04 1.78706e+02 3.51950e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54528e+04 -2.11434e+03 -2.58344e+05 6.04378e+02 -1.43495e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48126e+04 -8.86825e+04 1.28213e+06 2.93389e+02 1.53514e+02 Constr. rmsd 2.92500e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36047999 vol min/aver 0.327! load imb.: force 9.5% pme mesh/force 1.143 Step Time 36048000 72096.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49119e+03 2.43354e+04 1.80366e+04 1.74252e+02 3.29484e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56105e+04 -2.31658e+03 -2.58935e+05 5.79027e+02 -1.44730e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55030e+04 -8.92266e+04 1.28217e+06 2.97084e+02 -1.81379e+02 Constr. rmsd 3.12370e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36048999 vol min/aver 0.331! load imb.: force 13.9% pme mesh/force 1.085 Step Time 36049000 72098.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48883e+03 2.42886e+04 1.79543e+04 1.92721e+02 3.43606e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55634e+04 -2.27711e+03 -2.58392e+05 6.07666e+02 -1.44138e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52099e+04 -8.89277e+04 1.28223e+06 2.95515e+02 2.27210e+02 Constr. rmsd 3.14438e-06 DD step 36049999 vol min/aver 0.337 load imb.: force 12.1% pme mesh/force 1.098 Step Time 36050000 72100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53645e+03 2.42112e+04 1.80733e+04 1.93036e+02 3.44698e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57457e+04 -2.30471e+03 -2.58929e+05 6.26201e+02 -1.44401e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55224e+04 -8.88789e+04 1.28223e+06 2.97188e+02 -1.18574e+02 Constr. rmsd 2.97598e-06 DD step 36050999 vol min/aver 0.330 load imb.: force 11.6% pme mesh/force 1.092 Step Time 36051000 72102.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41705e+03 2.48219e+04 1.81038e+04 1.82040e+02 3.30467e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54128e+04 -2.13172e+03 -2.58730e+05 5.92017e+02 -1.44027e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58701e+04 -8.81574e+04 1.28223e+06 2.99049e+02 6.77565e+02 Constr. rmsd 3.04100e-06 DD step 36051999 vol min/aver 0.326 load imb.: force 15.6% pme mesh/force 1.055 Step Time 36052000 72104.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45055e+03 2.46061e+04 1.79264e+04 2.00815e+02 3.43885e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54092e+04 -2.83413e+03 -2.57904e+05 6.47833e+02 -1.44058e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54162e+04 -8.86416e+04 1.28227e+06 2.96620e+02 3.75341e+01 Constr. rmsd 3.02232e-06 DD step 36052999 vol min/aver 0.324 load imb.: force 10.7% pme mesh/force 1.122 Step Time 36053000 72106.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48852e+03 2.41933e+04 1.80316e+04 1.65277e+02 3.40119e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54136e+04 -3.00209e+03 -2.58214e+05 6.33505e+02 -1.44889e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51623e+04 -8.97268e+04 1.28223e+06 2.95260e+02 -2.24399e+02 Constr. rmsd 3.14574e-06 DD step 36053999 vol min/aver 0.346 load imb.: force 13.4% pme mesh/force 1.090 Step Time 36054000 72108.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41504e+03 2.42535e+04 1.79998e+04 1.85263e+02 3.50489e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53417e+04 -1.84307e+03 -2.59580e+05 6.29951e+02 -1.45093e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50473e+04 -9.00454e+04 1.28223e+06 2.94645e+02 6.99536e+01 Constr. rmsd 2.98284e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36054999 vol min/aver 0.341! load imb.: force 12.1% pme mesh/force 1.079 Step Time 36055000 72110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45582e+03 2.40606e+04 1.79810e+04 1.74168e+02 3.48776e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56102e+04 -2.06500e+03 -2.59379e+05 6.18526e+02 -1.45056e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46444e+04 -9.04112e+04 1.28225e+06 2.92488e+02 -1.09002e+02 Constr. rmsd 3.02208e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 36055999 vol min/aver 0.351! load imb.: force 12.0% pme mesh/force 1.088 Step Time 36056000 72112.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51517e+03 2.40589e+04 1.80327e+04 1.77608e+02 3.53114e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57480e+04 -1.49302e+03 -2.59893e+05 6.18599e+02 -1.44704e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50632e+04 -8.96408e+04 1.28227e+06 2.94730e+02 6.95337e+02 Constr. rmsd 2.99267e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 36056999 vol min/aver 0.346! load imb.: force 10.1% pme mesh/force 1.134 Step Time 36057000 72114.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36524e+03 2.40865e+04 1.80518e+04 1.89026e+02 3.48836e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56926e+04 -2.22955e+03 -2.59570e+05 6.16341e+02 -1.45309e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47519e+04 -9.05573e+04 1.28241e+06 2.93064e+02 -1.04055e+02 Constr. rmsd 2.88628e-06 DD step 36057999 vol min/aver 0.334 load imb.: force 11.3% pme mesh/force 1.087 Step Time 36058000 72116.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51638e+03 2.41632e+04 1.81268e+04 1.90542e+02 3.36083e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55911e+04 -2.15637e+03 -2.58973e+05 5.95258e+02 -1.44585e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53563e+04 -8.92285e+04 1.28255e+06 2.96299e+02 2.78538e+01 Constr. rmsd 3.07046e-06 DD step 36058999 vol min/aver 0.326 load imb.: force 13.2% pme mesh/force 1.101 Step Time 36059000 72118.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58604e+03 2.42284e+04 1.81289e+04 1.87937e+02 3.40961e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57128e+04 -2.25818e+03 -2.59135e+05 5.99649e+02 -1.44540e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48622e+04 -8.96776e+04 1.28252e+06 2.93654e+02 -1.69999e+02 Constr. rmsd 2.90104e-06 DD step 36059999 vol min/aver 0.354 load imb.: force 11.1% pme mesh/force 1.089 Step Time 36060000 72120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27571e+03 2.40655e+04 1.79634e+04 1.96135e+02 3.49499e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56251e+04 -2.61801e+03 -2.58331e+05 6.19556e+02 -1.44708e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51052e+04 -8.96032e+04 1.28248e+06 2.94955e+02 1.17753e+02 Constr. rmsd 2.96782e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36060999 vol min/aver 0.332! load imb.: force 12.0% pme mesh/force 1.116 Step Time 36061000 72122.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59863e+03 2.45768e+04 1.81749e+04 1.79706e+02 3.44513e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56094e+04 -2.06655e+03 -2.59072e+05 6.16717e+02 -1.43937e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55847e+04 -8.83522e+04 1.28262e+06 2.97521e+02 3.51330e+02 Constr. rmsd 3.02295e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36061999 vol min/aver 0.336! load imb.: force 10.1% pme mesh/force 1.078 Step Time 36062000 72124.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51006e+03 2.43330e+04 1.79237e+04 2.09148e+02 3.47307e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56396e+04 -2.56057e+03 -2.57899e+05 5.89754e+02 -1.43781e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58350e+04 -8.79461e+04 1.28253e+06 2.98861e+02 -1.54263e+02 Constr. rmsd 3.00593e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36062999 vol min/aver 0.342! load imb.: force 15.2% pme mesh/force 1.065 Step Time 36063000 72126.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66179e+03 2.42518e+04 1.80292e+04 1.50648e+02 3.42769e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60706e+04 -2.69582e+03 -2.58579e+05 6.34954e+02 -1.44048e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55799e+04 -8.84678e+04 1.28255e+06 2.97496e+02 -2.08358e+02 Constr. rmsd 2.99464e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36063999 vol min/aver 0.354! load imb.: force 20.8% pme mesh/force 1.043 Step Time 36064000 72128.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43400e+03 2.42224e+04 1.80459e+04 1.78933e+02 3.48998e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57757e+04 -2.74732e+03 -2.58340e+05 6.40605e+02 -1.44300e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52628e+04 -8.90370e+04 1.28273e+06 2.95798e+02 -3.60067e+02 Constr. rmsd 2.97411e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36064999 vol min/aver 0.338! load imb.: force 7.9% pme mesh/force 1.090 Step Time 36065000 72130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60468e+03 2.45488e+04 1.82611e+04 1.66945e+02 3.42668e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56880e+04 -2.45195e+03 -2.59330e+05 6.22141e+02 -1.44464e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54204e+04 -8.90433e+04 1.28293e+06 2.96642e+02 -1.06206e+02 Constr. rmsd 2.91577e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36065999 vol min/aver 0.348! load imb.: force 8.5% pme mesh/force 1.080 Step Time 36066000 72132.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33306e+03 2.42539e+04 1.79494e+04 1.93909e+02 3.43652e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56038e+04 -2.90342e+03 -2.58253e+05 5.87332e+02 -1.44799e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53572e+04 -8.94414e+04 1.28286e+06 2.96304e+02 9.02040e+01 Constr. rmsd 3.00678e-06 DD step 36066999 vol min/aver 0.330 load imb.: force 9.1% pme mesh/force 1.090 Step Time 36067000 72134.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45856e+03 2.39856e+04 1.78871e+04 1.86744e+02 3.43472e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55710e+04 -2.66264e+03 -2.58713e+05 6.30897e+02 -1.45221e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50592e+04 -9.01622e+04 1.28278e+06 2.94709e+02 -8.64080e+01 Constr. rmsd 2.99715e-06 DD step 36067999 vol min/aver 0.330 load imb.: force 11.7% pme mesh/force 1.060 Step Time 36068000 72136.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54369e+03 2.40204e+04 1.78575e+04 1.65967e+02 3.43196e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60006e+04 -2.38931e+03 -2.59504e+05 6.28342e+02 -1.45245e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56698e+04 -8.95752e+04 1.28287e+06 2.97977e+02 -1.75096e+01 Constr. rmsd 3.12761e-06 DD step 36068999 vol min/aver 0.332 load imb.: force 10.9% pme mesh/force 1.105 Step Time 36069000 72138.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56305e+03 2.42992e+04 1.77962e+04 1.65318e+02 3.37633e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59674e+04 -2.36030e+03 -2.58935e+05 6.15486e+02 -1.44512e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49708e+04 -8.95414e+04 1.28294e+06 2.94235e+02 -8.25896e+01 Constr. rmsd 2.97196e-06 DD step 36069999 vol min/aver 0.343 load imb.: force 9.5% pme mesh/force 1.064 Step Time 36070000 72140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70091e+03 2.44355e+04 1.77764e+04 1.57782e+02 3.38831e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56343e+04 -1.83657e+03 -2.59067e+05 6.58719e+02 -1.44152e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56369e+04 -8.85152e+04 1.28298e+06 2.97801e+02 1.52811e+02 Constr. rmsd 3.02885e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36070999 vol min/aver 0.358! load imb.: force 15.5% pme mesh/force 1.052 Step Time 36071000 72142.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48621e+03 2.44413e+04 1.79042e+04 1.99736e+02 3.34829e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58160e+04 -3.30538e+03 -2.58189e+05 6.12055e+02 -1.44686e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59651e+04 -8.87213e+04 1.28280e+06 2.99557e+02 -4.93900e+02 Constr. rmsd 3.12060e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36071999 vol min/aver 0.355! load imb.: force 10.0% pme mesh/force 1.050 Step Time 36072000 72144.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33051e+03 2.40938e+04 1.77797e+04 1.93493e+02 3.40977e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58600e+04 -2.23708e+03 -2.59719e+05 6.14870e+02 -1.45674e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47036e+04 -9.09707e+04 1.28294e+06 2.92805e+02 -1.24090e+02 Constr. rmsd 2.94658e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36072999 vol min/aver 0.368! load imb.: force 11.9% pme mesh/force 1.104 Step Time 36073000 72146.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61614e+03 2.43423e+04 1.77950e+04 2.03678e+02 3.35765e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57558e+04 -2.95077e+03 -2.58582e+05 6.09881e+02 -1.44853e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50454e+04 -8.98074e+04 1.28328e+06 2.94635e+02 -2.65553e+02 Constr. rmsd 3.02430e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36073999 vol min/aver 0.356! load imb.: force 9.6% pme mesh/force 1.051 Step Time 36074000 72148.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48886e+03 2.43492e+04 1.79919e+04 2.07593e+02 3.53994e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55870e+04 -2.57448e+03 -2.58394e+05 6.13054e+02 -1.44191e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53731e+04 -8.88179e+04 1.28338e+06 2.96389e+02 8.50579e+02 Constr. rmsd 2.93835e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36074999 vol min/aver 0.365! load imb.: force 12.5% pme mesh/force 1.113 Step Time 36075000 72150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51705e+03 2.43140e+04 1.79650e+04 2.14106e+02 3.53026e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60109e+04 -2.82728e+03 -2.58400e+05 6.00851e+02 -1.44075e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59657e+04 -8.81094e+04 1.28322e+06 2.99560e+02 2.62838e+02 Constr. rmsd 3.02044e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36075999 vol min/aver 0.359! load imb.: force 10.9% pme mesh/force 1.104 Step Time 36076000 72152.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51231e+03 2.44961e+04 1.79579e+04 2.06034e+02 3.43179e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58471e+04 -2.70882e+03 -2.58417e+05 6.54573e+02 -1.44020e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59699e+04 -8.80497e+04 1.28326e+06 2.99583e+02 -2.76597e+02 Constr. rmsd 3.03958e-06 DD step 36076999 vol min/aver 0.346 load imb.: force 8.8% pme mesh/force 1.088 Step Time 36077000 72154.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45703e+03 2.40955e+04 1.78282e+04 2.16667e+02 3.37416e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56788e+04 -2.54194e+03 -2.58656e+05 6.10398e+02 -1.44937e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57880e+04 -8.91492e+04 1.28332e+06 2.98609e+02 -1.55191e+02 Constr. rmsd 2.99834e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36077999 vol min/aver 0.342! load imb.: force 10.2% pme mesh/force 1.072 Step Time 36078000 72156.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52264e+03 2.45925e+04 1.80354e+04 1.81903e+02 3.43042e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59815e+04 -2.14140e+03 -2.59418e+05 5.82988e+02 -1.44232e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55535e+04 -8.86783e+04 1.28351e+06 2.97354e+02 2.84570e+02 Constr. rmsd 3.04224e-06 DD step 36078999 vol min/aver 0.333 load imb.: force 10.9% pme mesh/force 1.062 Step Time 36079000 72158.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32331e+03 2.42070e+04 1.78586e+04 1.41930e+02 3.43708e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60017e+04 -2.83824e+03 -2.58328e+05 6.50226e+02 -1.44546e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45874e+04 -8.99591e+04 1.28344e+06 2.92183e+02 6.04704e+01 Constr. rmsd 3.09087e-06 DD step 36079999 vol min/aver 0.326 load imb.: force 7.7% pme mesh/force 1.095 Step Time 36080000 72160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41172e+03 2.45149e+04 1.78341e+04 1.70539e+02 3.37435e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58391e+04 -2.66785e+03 -2.58819e+05 6.30503e+02 -1.44712e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53374e+04 -8.93742e+04 1.28343e+06 2.96197e+02 -6.66098e+01 Constr. rmsd 2.92797e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36080999 vol min/aver 0.342! load imb.: force 11.0% pme mesh/force 1.098 Step Time 36081000 72162.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.75084e+03 2.41756e+04 1.79752e+04 1.62906e+02 3.42404e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59330e+04 -2.48448e+03 -2.59294e+05 6.03121e+02 -1.44753e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50128e+04 -8.97406e+04 1.28348e+06 2.94460e+02 -4.06663e+02 Constr. rmsd 3.07133e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36081999 vol min/aver 0.341! load imb.: force 7.9% pme mesh/force 1.114 Step Time 36082000 72164.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63663e+03 2.39845e+04 1.79648e+04 1.82400e+02 3.51028e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61714e+04 -2.41340e+03 -2.59658e+05 6.11409e+02 -1.45010e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51596e+04 -8.98500e+04 1.28363e+06 2.95246e+02 2.96342e+01 Constr. rmsd 2.92023e-06 DD step 36082999 vol min/aver 0.341 load imb.: force 12.0% pme mesh/force 1.110 Step Time 36083000 72166.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62253e+03 2.44350e+04 1.80366e+04 1.73667e+02 3.48790e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57837e+04 -2.55228e+03 -2.58547e+05 6.42047e+02 -1.43918e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55635e+04 -8.83543e+04 1.28363e+06 2.97408e+02 3.73655e+02 Constr. rmsd 3.01720e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36083999 vol min/aver 0.334! load imb.: force 13.1% pme mesh/force 1.104 Step Time 36084000 72168.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53954e+03 2.46980e+04 1.78631e+04 1.86862e+02 3.37229e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59531e+04 -2.82738e+03 -2.58479e+05 6.36856e+02 -1.44057e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57153e+04 -8.83415e+04 1.28358e+06 2.98220e+02 -2.15845e+02 Constr. rmsd 2.97241e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36084999 vol min/aver 0.334! load imb.: force 11.6% pme mesh/force 1.103 Step Time 36085000 72170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48229e+03 2.48049e+04 1.79740e+04 1.75898e+02 3.45507e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57065e+04 -1.80639e+03 -2.59509e+05 6.12614e+02 -1.44104e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57952e+04 -8.83085e+04 1.28353e+06 2.98648e+02 2.42922e+02 Constr. rmsd 3.05048e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36085999 vol min/aver 0.342! load imb.: force 13.4% pme mesh/force 1.115 Step Time 36086000 72172.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43260e+03 2.43062e+04 1.79904e+04 1.77065e+02 3.40963e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56723e+04 -2.82987e+03 -2.58363e+05 6.31802e+02 -1.44573e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46374e+04 -8.99358e+04 1.28341e+06 2.92451e+02 -2.66652e+02 Constr. rmsd 2.92420e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36086999 vol min/aver 0.340! load imb.: force 13.6% pme mesh/force 1.082 Step Time 36087000 72174.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45561e+03 2.45541e+04 1.81074e+04 1.53688e+02 3.43402e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55068e+04 -2.61282e+03 -2.58839e+05 6.34063e+02 -1.44606e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49218e+04 -8.96840e+04 1.28341e+06 2.93973e+02 -5.88207e+02 Constr. rmsd 2.90009e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36087999 vol min/aver 0.326! load imb.: force 11.8% pme mesh/force 1.125 Step Time 36088000 72176.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39933e+03 2.40207e+04 1.79820e+04 2.00762e+02 3.35450e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59128e+04 -2.16875e+03 -2.59336e+05 6.13075e+02 -1.45022e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47513e+04 -9.02705e+04 1.28351e+06 2.93061e+02 -1.78728e+02 Constr. rmsd 2.93960e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36088999 vol min/aver 0.331! load imb.: force 13.0% pme mesh/force 1.075 Step Time 36089000 72178.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63824e+03 2.43697e+04 1.79727e+04 1.58474e+02 3.49487e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56982e+04 -2.17223e+03 -2.59119e+05 6.21498e+02 -1.44337e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55062e+04 -8.88309e+04 1.28356e+06 2.97101e+02 2.30136e+02 Constr. rmsd 2.92648e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36089999 vol min/aver 0.343! load imb.: force 10.0% pme mesh/force 1.090 Step Time 36090000 72180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60342e+03 2.43198e+04 1.80743e+04 1.80363e+02 3.36007e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58030e+04 -2.68999e+03 -2.58100e+05 6.07325e+02 -1.43842e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53017e+04 -8.85403e+04 1.28367e+06 2.96007e+02 -2.41737e+02 Constr. rmsd 2.89558e-06 DD step 36090999 vol min/aver 0.345 load imb.: force 12.4% pme mesh/force 1.116 Step Time 36091000 72182.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42500e+03 2.42510e+04 1.81107e+04 1.87492e+02 3.43861e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56275e+04 -2.25377e+03 -2.58435e+05 6.47278e+02 -1.44002e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55626e+04 -8.84391e+04 1.28373e+06 2.97403e+02 1.82048e+02 Constr. rmsd 2.92359e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36091999 vol min/aver 0.355! load imb.: force 11.9% pme mesh/force 1.111 Step Time 36092000 72184.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51272e+03 2.42889e+04 1.79829e+04 1.60953e+02 3.41488e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58453e+04 -2.06514e+03 -2.59268e+05 6.15337e+02 -1.44513e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59631e+04 -8.85495e+04 1.28374e+06 2.99547e+02 -7.39523e+01 Constr. rmsd 3.07495e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36092999 vol min/aver 0.344! load imb.: force 10.0% pme mesh/force 1.072 Step Time 36093000 72186.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46484e+03 2.45488e+04 1.80355e+04 1.66359e+02 3.35865e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57493e+04 -2.71087e+03 -2.57912e+05 6.19952e+02 -1.43679e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49951e+04 -8.86840e+04 1.28381e+06 2.94365e+02 -2.50416e+02 Constr. rmsd 2.90445e-06 DD step 36093999 vol min/aver 0.351 load imb.: force 9.7% pme mesh/force 1.103 Step Time 36094000 72188.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56176e+03 2.43964e+04 1.77657e+04 1.67799e+02 3.35884e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57809e+04 -1.80083e+03 -2.59606e+05 5.94928e+02 -1.44780e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64671e+04 -8.83131e+04 1.28389e+06 3.02245e+02 4.39394e+02 Constr. rmsd 3.06974e-06 DD step 36094999 vol min/aver 0.346 load imb.: force 9.6% pme mesh/force 1.071 Step Time 36095000 72190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56408e+03 2.43458e+04 1.81063e+04 1.44648e+02 3.53387e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57256e+04 -3.08281e+03 -2.58513e+05 6.19091e+02 -1.44556e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53421e+04 -8.92142e+04 1.28397e+06 2.96223e+02 -9.63643e+01 Constr. rmsd 3.02412e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36095999 vol min/aver 0.350! load imb.: force 9.6% pme mesh/force 1.092 Step Time 36096000 72192.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55380e+03 2.48818e+04 1.81885e+04 2.21442e+02 3.48560e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55603e+04 -3.14900e+03 -2.57679e+05 5.90894e+02 -1.43346e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60854e+04 -8.72601e+04 1.28392e+06 3.00201e+02 -1.52068e+02 Constr. rmsd 3.04818e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36096999 vol min/aver 0.342! load imb.: force 10.5% pme mesh/force 1.116 Step Time 36097000 72194.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64220e+03 2.44831e+04 1.79032e+04 1.96302e+02 3.45463e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57542e+04 -2.67494e+03 -2.58395e+05 6.14068e+02 -1.44022e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53179e+04 -8.87045e+04 1.28398e+06 2.96093e+02 -4.96215e+02 Constr. rmsd 3.04706e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 36097999 vol min/aver 0.354! load imb.: force 12.5% pme mesh/force 1.054 Step Time 36098000 72196.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44169e+03 2.44526e+04 1.80238e+04 1.94993e+02 3.40995e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59178e+04 -2.55824e+03 -2.59226e+05 6.20925e+02 -1.44723e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45448e+04 -9.01777e+04 1.28406e+06 2.91955e+02 -7.97969e+01 Constr. rmsd 2.99208e-06 DD step 36098999 vol min/aver 0.352 load imb.: force 10.3% pme mesh/force 1.100 Step Time 36099000 72198.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53481e+03 2.48754e+04 1.78959e+04 1.95984e+02 3.27951e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56455e+04 -2.62859e+03 -2.58877e+05 6.41296e+02 -1.44437e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56676e+04 -8.87695e+04 1.28417e+06 2.97965e+02 8.80859e+01 Constr. rmsd 3.06130e-06 DD step 36099999 vol min/aver 0.350 load imb.: force 11.0% pme mesh/force 1.081 Step Time 36100000 72200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40694e+03 2.43623e+04 1.81129e+04 1.99733e+02 3.47241e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58494e+04 -3.07271e+03 -2.57762e+05 5.91732e+02 -1.43840e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56699e+04 -8.81699e+04 1.28414e+06 2.97978e+02 1.30456e+02 Constr. rmsd 3.11064e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36100999 vol min/aver 0.352! load imb.: force 13.8% pme mesh/force 1.112 Step Time 36101000 72202.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46129e+03 2.41808e+04 1.81164e+04 1.65404e+02 3.58062e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61715e+04 -2.06028e+03 -2.59606e+05 6.35466e+02 -1.44355e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55625e+04 -8.87923e+04 1.28416e+06 2.97403e+02 4.24035e+02 Constr. rmsd 2.86141e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 36101999 vol min/aver 0.353! load imb.: force 10.7% pme mesh/force 1.083 Step Time 36102000 72204.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52601e+03 2.42391e+04 1.79219e+04 1.55659e+02 3.44204e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58440e+04 -2.83708e+03 -2.58300e+05 6.14008e+02 -1.44394e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47814e+04 -8.96128e+04 1.28425e+06 2.93221e+02 -3.35912e+02 Constr. rmsd 2.92603e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36102999 vol min/aver 0.336! load imb.: force 10.7% pme mesh/force 1.111 Step Time 36103000 72206.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66077e+03 2.45244e+04 1.82221e+04 1.72752e+02 3.51587e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59891e+04 -2.77297e+03 -2.58665e+05 6.34331e+02 -1.43719e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54381e+04 -8.82807e+04 1.28427e+06 2.96737e+02 -1.48127e+02 Constr. rmsd 3.03341e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 36103999 vol min/aver 0.358! load imb.: force 15.4% pme mesh/force 1.129 Step Time 36104000 72208.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56167e+03 2.43226e+04 1.79883e+04 2.21518e+02 3.41984e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58595e+04 -2.99923e+03 -2.58124e+05 6.29535e+02 -1.44120e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57653e+04 -8.83550e+04 1.28431e+06 2.98488e+02 -6.93796e+02 Constr. rmsd 2.99519e-06 DD step 36104999 vol min/aver 0.337 load imb.: force 13.7% pme mesh/force 1.047 Step Time 36105000 72210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37832e+03 2.41879e+04 1.78900e+04 1.68643e+02 3.49836e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60625e+04 -2.54425e+03 -2.59108e+05 5.89840e+02 -1.44877e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57079e+04 -8.91689e+04 1.28431e+06 2.98181e+02 5.62499e+02 Constr. rmsd 3.02271e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36105999 vol min/aver 0.343! load imb.: force 8.5% pme mesh/force 1.081 Step Time 36106000 72212.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26312e+03 2.47235e+04 1.78751e+04 1.82912e+02 3.37483e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59471e+04 -2.60961e+03 -2.59009e+05 6.08861e+02 -1.44643e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53724e+04 -8.92706e+04 1.28430e+06 2.96385e+02 1.09304e+02 Constr. rmsd 2.94202e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36106999 vol min/aver 0.346! load imb.: force 8.0% pme mesh/force 1.085 Step Time 36107000 72214.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51531e+03 2.44345e+04 1.79687e+04 1.73181e+02 3.41434e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59257e+04 -3.04832e+03 -2.58235e+05 6.52153e+02 -1.44199e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51227e+04 -8.90768e+04 1.28439e+06 2.95048e+02 -1.23764e+02 Constr. rmsd 2.93189e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36107999 vol min/aver 0.351! load imb.: force 12.3% pme mesh/force 1.098 Step Time 36108000 72216.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54556e+03 2.43815e+04 1.79896e+04 1.85524e+02 3.40142e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59466e+04 -2.87738e+03 -2.58404e+05 6.15413e+02 -1.44216e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56217e+04 -8.85941e+04 1.28437e+06 2.97719e+02 -4.05787e+02 Constr. rmsd 3.05604e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36108999 vol min/aver 0.344! load imb.: force 10.0% pme mesh/force 1.050 Step Time 36109000 72218.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49097e+03 2.42363e+04 1.81316e+04 2.55332e+02 3.46651e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59279e+04 -3.26041e+03 -2.57875e+05 6.48612e+02 -1.43979e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56878e+04 -8.82907e+04 1.28434e+06 2.98073e+02 -2.37906e+02 Constr. rmsd 2.95627e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36109999 vol min/aver 0.351! load imb.: force 11.9% pme mesh/force 1.110 Step Time 36110000 72220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34628e+03 2.43975e+04 1.80064e+04 2.05541e+02 3.46365e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57995e+04 -2.43413e+03 -2.59065e+05 6.44252e+02 -1.44636e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58297e+04 -8.88059e+04 1.28436e+06 2.98833e+02 -1.09332e+02 Constr. rmsd 3.10328e-06 DD step 36110999 vol min/aver 0.336 load imb.: force 9.5% pme mesh/force 1.062 Step Time 36111000 72222.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63104e+03 2.41763e+04 1.81121e+04 1.93928e+02 3.50511e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58763e+04 -3.02509e+03 -2.57663e+05 6.15087e+02 -1.43578e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48319e+04 -8.87466e+04 1.28438e+06 2.93492e+02 -6.18699e+02 Constr. rmsd 2.91845e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36111999 vol min/aver 0.345! load imb.: force 10.4% pme mesh/force 1.083 Step Time 36112000 72224.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45917e+03 2.44497e+04 1.81112e+04 2.00752e+02 3.53123e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59106e+04 -2.10893e+03 -2.59326e+05 5.96112e+02 -1.44176e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55988e+04 -8.85771e+04 1.28450e+06 2.97597e+02 -3.19105e+02 Constr. rmsd 3.04239e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36112999 vol min/aver 0.344! load imb.: force 9.0% pme mesh/force 1.090 Step Time 36113000 72226.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39361e+03 2.41502e+04 1.80378e+04 2.17436e+02 3.52576e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59950e+04 -3.18001e+03 -2.58106e+05 6.04427e+02 -1.44362e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51957e+04 -8.91663e+04 1.28444e+06 2.95439e+02 -3.16636e+02 Constr. rmsd 3.12258e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36113999 vol min/aver 0.338! load imb.: force 10.1% pme mesh/force 1.070 Step Time 36114000 72228.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47349e+03 2.38100e+04 1.79750e+04 1.93407e+02 3.46498e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59175e+04 -1.94802e+03 -2.60062e+05 6.11890e+02 -1.45564e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50514e+04 -9.05128e+04 1.28454e+06 2.94667e+02 1.63483e+02 Constr. rmsd 2.92860e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36114999 vol min/aver 0.353! load imb.: force 9.3% pme mesh/force 1.069 Step Time 36115000 72230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49385e+03 2.42511e+04 1.80570e+04 2.05926e+02 3.35621e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57329e+04 -2.15495e+03 -2.59376e+05 6.21757e+02 -1.44812e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52040e+04 -8.96078e+04 1.28450e+06 2.95483e+02 2.60140e+02 Constr. rmsd 2.92893e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36115999 vol min/aver 0.340! load imb.: force 9.1% pme mesh/force 1.049 Step Time 36116000 72232.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54442e+03 2.40167e+04 1.80361e+04 2.16397e+02 3.43782e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57384e+04 -2.06654e+03 -2.59188e+05 6.22246e+02 -1.44643e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55584e+04 -8.90842e+04 1.28445e+06 2.97381e+02 -2.29669e+02 Constr. rmsd 3.05873e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36116999 vol min/aver 0.332! load imb.: force 10.9% pme mesh/force 1.065 Step Time 36117000 72234.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45097e+03 2.43284e+04 1.81409e+04 2.19679e+02 3.56052e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58176e+04 -2.41079e+03 -2.58810e+05 6.55230e+02 -1.44047e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55491e+04 -8.84981e+04 1.28453e+06 2.97331e+02 2.28614e+01 Constr. rmsd 3.02561e-06 DD step 36117999 vol min/aver 0.325 load imb.: force 10.1% pme mesh/force 1.074 Step Time 36118000 72236.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33022e+03 2.41591e+04 1.81375e+04 1.58253e+02 3.56405e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58689e+04 -2.56074e+03 -2.58664e+05 6.39629e+02 -1.44367e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51261e+04 -8.92414e+04 1.28455e+06 2.95067e+02 1.06790e+02 Constr. rmsd 3.04136e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36118999 vol min/aver 0.318! load imb.: force 11.2% pme mesh/force 1.093 Step Time 36119000 72238.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42420e+03 2.44323e+04 1.80440e+04 1.72347e+02 3.44759e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61275e+04 -1.24110e+03 -2.59949e+05 6.38604e+02 -1.43903e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58116e+04 -8.80918e+04 1.28461e+06 2.98736e+02 1.92481e+02 Constr. rmsd 2.96338e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36119999 vol min/aver 0.335! load imb.: force 12.3% pme mesh/force 1.069 Step Time 36120000 72240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36851e+03 2.40772e+04 1.80048e+04 2.08133e+02 3.42688e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61200e+04 -2.31366e+03 -2.59456e+05 6.40684e+02 -1.44923e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48516e+04 -9.00714e+04 1.28470e+06 2.93597e+02 -2.50804e+02 Constr. rmsd 2.93279e-06 DD step 36120999 vol min/aver 0.329 load imb.: force 10.1% pme mesh/force 1.062 Step Time 36121000 72242.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33014e+03 2.40831e+04 1.78815e+04 1.64104e+02 3.40100e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60437e+04 -3.20686e+03 -2.58159e+05 5.96263e+02 -1.44866e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48172e+04 -9.00486e+04 1.28464e+06 2.93413e+02 -3.78118e+02 Constr. rmsd 2.86062e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36121999 vol min/aver 0.337! load imb.: force 10.5% pme mesh/force 1.057 Step Time 36122000 72244.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64308e+03 2.44339e+04 1.80454e+04 1.95488e+02 3.52018e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62213e+04 -2.57272e+03 -2.59628e+05 6.25300e+02 -1.44516e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52119e+04 -8.93042e+04 1.28481e+06 2.95526e+02 -2.93216e+02 Constr. rmsd 2.93267e-06 DD step 36122999 vol min/aver 0.326 load imb.: force 8.8% pme mesh/force 1.084 Step Time 36123000 72246.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50830e+03 2.43999e+04 1.80515e+04 1.80996e+02 3.42419e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59760e+04 -2.58134e+03 -2.57945e+05 6.34714e+02 -1.43351e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54513e+04 -8.78993e+04 1.28489e+06 2.96807e+02 -1.86063e+02 Constr. rmsd 3.04609e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36123999 vol min/aver 0.327! load imb.: force 15.3% pme mesh/force 1.125 Step Time 36124000 72248.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49503e+03 2.46688e+04 1.81238e+04 1.92245e+02 3.44446e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57933e+04 -2.38272e+03 -2.58822e+05 6.50364e+02 -1.43837e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59885e+04 -8.78487e+04 1.28498e+06 2.99683e+02 -5.03239e+02 Constr. rmsd 3.03368e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36124999 vol min/aver 0.350! load imb.: force 8.7% pme mesh/force 1.108 Step Time 36125000 72250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68190e+03 2.47260e+04 1.78244e+04 1.87322e+02 3.47498e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58800e+04 -2.67350e+03 -2.58479e+05 6.15990e+02 -1.43762e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58439e+04 -8.79179e+04 1.28511e+06 2.98908e+02 -9.45700e+01 Constr. rmsd 3.08577e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36125999 vol min/aver 0.337! load imb.: force 12.0% pme mesh/force 1.039 Step Time 36126000 72252.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44799e+03 2.45655e+04 1.77802e+04 2.21269e+02 3.36139e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59343e+04 -1.31396e+03 -2.60644e+05 6.25861e+02 -1.45021e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56094e+04 -8.94120e+04 1.28507e+06 2.97654e+02 3.90766e+02 Constr. rmsd 3.07098e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36126999 vol min/aver 0.348! load imb.: force 11.7% pme mesh/force 1.060 Step Time 36127000 72254.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44620e+03 2.40638e+04 1.78739e+04 1.70610e+02 3.52572e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63026e+04 -2.40549e+03 -2.58828e+05 6.16957e+02 -1.44234e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48163e+04 -8.94178e+04 1.28502e+06 2.93408e+02 2.60837e+02 Constr. rmsd 3.09377e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36127999 vol min/aver 0.352! load imb.: force 9.1% pme mesh/force 1.087 Step Time 36128000 72256.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30422e+03 2.37678e+04 1.82251e+04 1.91789e+02 3.50960e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58354e+04 -2.46877e+03 -2.58403e+05 5.94566e+02 -1.44443e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52512e+04 -8.91921e+04 1.28513e+06 2.95736e+02 1.48847e+02 Constr. rmsd 3.11911e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36128999 vol min/aver 0.330! load imb.: force 14.2% pme mesh/force 1.036 Step Time 36129000 72258.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42911e+03 2.42297e+04 1.79608e+04 1.91962e+02 3.30454e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57145e+04 -1.80401e+03 -2.59400e+05 6.13701e+02 -1.44759e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42420e+04 -9.05174e+04 1.28518e+06 2.90334e+02 -2.25481e+02 Constr. rmsd 2.94438e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36129999 vol min/aver 0.338! load imb.: force 11.7% pme mesh/force 1.055 Step Time 36130000 72260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42538e+03 2.43787e+04 1.80883e+04 2.09245e+02 3.45587e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59932e+04 -2.26181e+03 -2.59527e+05 6.33176e+02 -1.44605e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47960e+04 -8.98086e+04 1.28516e+06 2.93299e+02 5.31043e+01 Constr. rmsd 2.90224e-06 DD step 36130999 vol min/aver 0.351 load imb.: force 8.8% pme mesh/force 1.100 Step Time 36131000 72262.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48140e+03 2.44607e+04 1.79697e+04 2.20273e+02 3.35825e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59247e+04 -2.14163e+03 -2.59205e+05 6.11198e+02 -1.44320e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53702e+04 -8.89501e+04 1.28529e+06 2.96373e+02 -2.52146e+02 Constr. rmsd 3.00295e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36131999 vol min/aver 0.346! load imb.: force 13.1% pme mesh/force 1.115 Step Time 36132000 72264.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35032e+03 2.40640e+04 1.80377e+04 1.81511e+02 3.39033e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59108e+04 -2.07143e+03 -2.59388e+05 5.96112e+02 -1.44928e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62507e+04 -8.86777e+04 1.28523e+06 3.01086e+02 -2.87634e+02 Constr. rmsd 3.07436e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36132999 vol min/aver 0.351! load imb.: force 8.9% pme mesh/force 1.076 Step Time 36133000 72266.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65412e+03 2.43224e+04 1.81134e+04 1.91891e+02 3.30228e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58738e+04 -2.56753e+03 -2.58586e+05 6.76323e+02 -1.44019e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54510e+04 -8.85679e+04 1.28522e+06 2.96806e+02 -3.07616e+02 Constr. rmsd 3.03001e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36133999 vol min/aver 0.353! load imb.: force 9.7% pme mesh/force 1.038 Step Time 36134000 72268.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56436e+03 2.47887e+04 1.80829e+04 1.67483e+02 3.46280e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57537e+04 -2.76115e+03 -2.58148e+05 6.38271e+02 -1.43451e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55018e+04 -8.79495e+04 1.28522e+06 2.97077e+02 -3.69094e+02 Constr. rmsd 2.97560e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36134999 vol min/aver 0.347! load imb.: force 13.1% pme mesh/force 1.089 Step Time 36135000 72270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50383e+03 2.42397e+04 1.79936e+04 1.86553e+02 3.38895e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59535e+04 -2.75482e+03 -2.57904e+05 6.14854e+02 -1.43778e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54578e+04 -8.83204e+04 1.28520e+06 2.96842e+02 -7.13968e+01 Constr. rmsd 3.00655e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36135999 vol min/aver 0.355! load imb.: force 14.0% pme mesh/force 1.059 Step Time 36136000 72272.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48920e+03 2.44450e+04 1.79124e+04 2.14918e+02 3.45114e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60376e+04 -2.24280e+03 -2.58766e+05 6.54195e+02 -1.43804e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49133e+04 -8.88908e+04 1.28530e+06 2.93927e+02 2.07949e+02 Constr. rmsd 2.89124e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36136999 vol min/aver 0.356! load imb.: force 10.3% pme mesh/force 1.038 Step Time 36137000 72274.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27398e+03 2.42771e+04 1.80132e+04 2.12220e+02 3.38336e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61809e+04 -2.35651e+03 -2.58880e+05 6.11169e+02 -1.44284e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57015e+04 -8.85826e+04 1.28534e+06 2.98147e+02 -6.19245e+01 Constr. rmsd 2.94015e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36137999 vol min/aver 0.354! load imb.: force 11.7% pme mesh/force 1.081 Step Time 36138000 72276.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52040e+03 2.42345e+04 1.80184e+04 2.02715e+02 3.45057e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60150e+04 -2.34424e+03 -2.58745e+05 6.10256e+02 -1.44037e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50767e+04 -8.89605e+04 1.28538e+06 2.94802e+02 1.28889e+02 Constr. rmsd 2.95388e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36138999 vol min/aver 0.358! load imb.: force 11.9% pme mesh/force 1.134 Step Time 36139000 72278.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34484e+03 2.44909e+04 1.79111e+04 1.60239e+02 3.45420e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58689e+04 -2.46770e+03 -2.58574e+05 6.39811e+02 -1.44172e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49674e+04 -8.92048e+04 1.28543e+06 2.94217e+02 4.05229e+02 Constr. rmsd 2.96556e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36139999 vol min/aver 0.351! load imb.: force 11.5% pme mesh/force 1.091 Step Time 36140000 72280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53959e+03 2.48475e+04 1.78314e+04 1.95929e+02 3.41049e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60133e+04 -2.17006e+03 -2.57912e+05 6.07580e+02 -1.42636e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55669e+04 -8.70691e+04 1.28547e+06 2.97426e+02 2.36762e+01 Constr. rmsd 3.08560e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36140999 vol min/aver 0.343! load imb.: force 11.4% pme mesh/force 1.069 Step Time 36141000 72282.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62261e+03 2.42343e+04 1.79075e+04 1.82698e+02 3.37741e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60319e+04 -2.80006e+03 -2.57238e+05 6.19090e+02 -1.43062e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60445e+04 -8.70179e+04 1.28550e+06 2.99982e+02 -4.20770e+02 Constr. rmsd 3.05906e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36141999 vol min/aver 0.340! load imb.: force 9.1% pme mesh/force 1.076 Step Time 36142000 72284.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60123e+03 2.46681e+04 1.80085e+04 2.10703e+02 3.33646e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59553e+04 -2.89679e+03 -2.57020e+05 6.22320e+02 -1.42515e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53353e+04 -8.71792e+04 1.28543e+06 2.96186e+02 -5.18090e+02 Constr. rmsd 3.12662e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36142999 vol min/aver 0.329! load imb.: force 14.3% pme mesh/force 1.104 Step Time 36143000 72286.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59629e+03 2.43618e+04 1.78194e+04 1.79294e+02 3.34216e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59796e+04 -2.70448e+03 -2.57333e+05 6.32387e+02 -1.43126e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58507e+04 -8.72756e+04 1.28551e+06 2.98945e+02 -2.58421e+02 Constr. rmsd 3.01968e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36143999 vol min/aver 0.339! load imb.: force 14.2% pme mesh/force 1.119 Step Time 36144000 72288.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48177e+03 2.42700e+04 1.80440e+04 1.82517e+02 3.45169e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57688e+04 -2.76178e+03 -2.58264e+05 6.17222e+02 -1.44209e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50073e+04 -8.92021e+04 1.28554e+06 2.94431e+02 -2.79747e+02 Constr. rmsd 3.04809e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36144999 vol min/aver 0.339! load imb.: force 9.4% pme mesh/force 1.118 Step Time 36145000 72290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48059e+03 2.39440e+04 1.82082e+04 1.79243e+02 3.36944e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57008e+04 -2.26009e+03 -2.59108e+05 6.31231e+02 -1.44855e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56434e+04 -8.92111e+04 1.28568e+06 2.97836e+02 -1.46007e+02 Constr. rmsd 2.87054e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36145999 vol min/aver 0.335! load imb.: force 12.8% pme mesh/force 1.054 Step Time 36146000 72292.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41057e+03 2.39173e+04 1.82026e+04 1.54077e+02 3.54884e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56616e+04 -3.19224e+03 -2.58315e+05 5.94575e+02 -1.45018e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55232e+04 -8.94947e+04 1.28587e+06 2.97192e+02 3.13608e+02 Constr. rmsd 3.00495e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36146999 vol min/aver 0.335! load imb.: force 7.8% pme mesh/force 1.078 Step Time 36147000 72294.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51919e+03 2.42625e+04 1.82339e+04 1.68838e+02 3.38275e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58192e+04 -2.24967e+03 -2.59469e+05 6.59632e+02 -1.44673e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52218e+04 -8.94510e+04 1.28602e+06 2.95579e+02 -1.17435e+02 Constr. rmsd 2.98413e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36147999 vol min/aver 0.355! load imb.: force 10.8% pme mesh/force 1.115 Step Time 36148000 72296.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43901e+03 2.40001e+04 1.78553e+04 1.83202e+02 3.49079e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57616e+04 -2.30973e+03 -2.58972e+05 6.11925e+02 -1.44939e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47076e+04 -9.02317e+04 1.28598e+06 2.92827e+02 2.37068e+02 Constr. rmsd 2.93424e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36148999 vol min/aver 0.336! load imb.: force 10.1% pme mesh/force 1.064 Step Time 36149000 72298.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39777e+03 2.36991e+04 1.78802e+04 1.96523e+02 3.34886e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58867e+04 -2.54883e+03 -2.59317e+05 6.34093e+02 -1.45822e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53929e+04 -9.04294e+04 1.28600e+06 2.96495e+02 -4.79772e+02 Constr. rmsd 2.96764e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36149999 vol min/aver 0.329! load imb.: force 15.4% pme mesh/force 1.094 Step Time 36150000 72300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33355e+03 2.40512e+04 1.79345e+04 1.55809e+02 3.52510e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57277e+04 -2.19681e+03 -2.58883e+05 6.59254e+02 -1.44693e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53997e+04 -8.92931e+04 1.28601e+06 2.96531e+02 2.82746e+02 Constr. rmsd 3.06508e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36150999 vol min/aver 0.329! load imb.: force 11.3% pme mesh/force 1.065 Step Time 36151000 72302.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53979e+03 2.43400e+04 1.80754e+04 1.92000e+02 3.27142e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54094e+04 -2.19916e+03 -2.58437e+05 6.25730e+02 -1.44182e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49163e+04 -8.92659e+04 1.28600e+06 2.93944e+02 -4.18582e+01 Constr. rmsd 3.02706e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36151999 vol min/aver 0.340! load imb.: force 10.0% pme mesh/force 1.094 Step Time 36152000 72304.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46847e+03 2.46443e+04 1.79412e+04 1.99188e+02 3.55456e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58665e+04 -3.08978e+03 -2.57768e+05 6.29199e+02 -1.43554e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49007e+04 -8.86537e+04 1.28602e+06 2.93860e+02 6.24180e+01 Constr. rmsd 2.95349e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36152999 vol min/aver 0.325! load imb.: force 11.5% pme mesh/force 1.075 Step Time 36153000 72306.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55885e+03 2.39067e+04 1.78830e+04 2.35670e+02 3.37311e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58318e+04 -2.70699e+03 -2.58566e+05 6.28912e+02 -1.44855e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52452e+04 -8.96100e+04 1.28605e+06 2.95704e+02 -4.10123e+02 Constr. rmsd 3.08381e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36153999 vol min/aver 0.322! load imb.: force 11.0% pme mesh/force 1.037 Step Time 36154000 72308.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64298e+03 2.45226e+04 1.80520e+04 1.92617e+02 3.44883e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56583e+04 -2.30700e+03 -2.58795e+05 6.17760e+02 -1.43967e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50259e+04 -8.89410e+04 1.28628e+06 2.94530e+02 4.16970e+01 Constr. rmsd 3.01978e-06 DD step 36154999 vol min/aver 0.340 load imb.: force 12.7% pme mesh/force 1.104 Step Time 36155000 72310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.77462e+03 2.46019e+04 1.79378e+04 1.95699e+02 3.34434e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57060e+04 -2.38534e+03 -2.57492e+05 6.11041e+02 -1.42706e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56742e+04 -8.70314e+04 1.28608e+06 2.98000e+02 -5.64401e+02 Constr. rmsd 3.07187e-06 DD step 36155999 vol min/aver 0.329 load imb.: force 10.8% pme mesh/force 1.056 Step Time 36156000 72312.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42488e+03 2.46050e+04 1.78975e+04 2.04059e+02 3.39107e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59514e+04 -3.23980e+03 -2.57067e+05 6.42096e+02 -1.43191e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55553e+04 -8.76359e+04 1.28622e+06 2.97364e+02 -3.37345e+02 Constr. rmsd 3.00405e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36156999 vol min/aver 0.337! load imb.: force 9.8% pme mesh/force 1.048 Step Time 36157000 72314.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41315e+03 2.42511e+04 1.82086e+04 1.87073e+02 3.40803e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56547e+04 -2.72743e+03 -2.58135e+05 6.07925e+02 -1.44132e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54066e+04 -8.87257e+04 1.28611e+06 2.96568e+02 1.04770e+02 Constr. rmsd 2.99233e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36157999 vol min/aver 0.341! load imb.: force 12.4% pme mesh/force 1.116 Step Time 36158000 72316.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41038e+03 2.44253e+04 1.79621e+04 1.51476e+02 3.40347e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58937e+04 -2.16031e+03 -2.59201e+05 5.94699e+02 -1.44520e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53019e+04 -8.92181e+04 1.28605e+06 2.96008e+02 -7.84653e+01 Constr. rmsd 3.00122e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36158999 vol min/aver 0.357! load imb.: force 11.2% pme mesh/force 1.115 Step Time 36159000 72318.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55251e+03 2.39181e+04 1.77965e+04 1.56259e+02 3.35620e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57403e+04 -1.72049e+03 -2.59502e+05 6.25256e+02 -1.45078e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49093e+04 -9.01685e+04 1.28611e+06 2.93906e+02 2.27479e+02 Constr. rmsd 3.05186e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36159999 vol min/aver 0.329! load imb.: force 11.6% pme mesh/force 1.089 Step Time 36160000 72320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36612e+03 2.36082e+04 1.79474e+04 1.92967e+02 3.46601e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57901e+04 -2.36318e+03 -2.59268e+05 6.01801e+02 -1.45658e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52513e+04 -9.04071e+04 1.28614e+06 2.95737e+02 2.08476e+02 Constr. rmsd 2.93260e-06 DD step 36160999 vol min/aver 0.325 load imb.: force 10.6% pme mesh/force 1.047 Step Time 36161000 72322.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51543e+03 2.42119e+04 1.79366e+04 1.86674e+02 3.37319e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58475e+04 -2.31548e+03 -2.58694e+05 6.19882e+02 -1.44318e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49023e+04 -8.94157e+04 1.28636e+06 2.93869e+02 1.52071e+02 Constr. rmsd 2.90902e-06 DD step 36161999 vol min/aver 0.316 load imb.: force 11.3% pme mesh/force 1.081 Step Time 36162000 72324.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48097e+03 2.48486e+04 1.79286e+04 1.69333e+02 3.36240e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57626e+04 -1.98132e+03 -2.59161e+05 6.04062e+02 -1.43986e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58627e+04 -8.81233e+04 1.28643e+06 2.99009e+02 -1.22647e+00 Constr. rmsd 3.04016e-06 DD step 36162999 vol min/aver 0.301 load imb.: force 9.7% pme mesh/force 1.100 Step Time 36163000 72326.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65905e+03 2.43094e+04 1.81071e+04 2.09102e+02 3.48011e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62134e+04 -2.56019e+03 -2.58614e+05 6.26386e+02 -1.43570e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52736e+04 -8.82964e+04 1.28658e+06 2.95856e+02 9.07306e+02 Constr. rmsd 3.11155e-06 DD step 36163999 vol min/aver 0.327 load imb.: force 10.3% pme mesh/force 1.142 Step Time 36164000 72328.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55122e+03 2.44531e+04 1.79038e+04 2.02073e+02 3.37212e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61047e+04 -2.51800e+03 -2.58662e+05 6.41247e+02 -1.43952e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52371e+04 -8.87149e+04 1.28643e+06 2.95661e+02 1.61854e+02 Constr. rmsd 2.98812e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36164999 vol min/aver 0.318! load imb.: force 8.3% pme mesh/force 1.077 Step Time 36165000 72330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43226e+03 2.46750e+04 1.80672e+04 1.64427e+02 3.40778e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60233e+04 -2.47409e+03 -2.58060e+05 6.13174e+02 -1.43150e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54944e+04 -8.76561e+04 1.28651e+06 2.97038e+02 2.45335e+02 Constr. rmsd 2.92476e-06 DD step 36165999 vol min/aver 0.313 load imb.: force 10.5% pme mesh/force 1.090 Step Time 36166000 72332.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61396e+03 2.45966e+04 1.79295e+04 1.88606e+02 3.36986e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58403e+04 -2.35986e+03 -2.58066e+05 6.16225e+02 -1.43270e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62425e+04 -8.70279e+04 1.28654e+06 3.01042e+02 2.70413e+02 Constr. rmsd 3.05908e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36166999 vol min/aver 0.302! load imb.: force 9.7% pme mesh/force 1.070 Step Time 36167000 72334.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51377e+03 2.47001e+04 1.79500e+04 1.65336e+02 3.43382e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57427e+04 -2.45781e+03 -2.58372e+05 6.30542e+02 -1.43694e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58326e+04 -8.78611e+04 1.28657e+06 2.98848e+02 1.55013e+02 Constr. rmsd 2.98810e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36167999 vol min/aver 0.308! load imb.: force 8.5% pme mesh/force 1.101 Step Time 36168000 72336.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60999e+03 2.43899e+04 1.80335e+04 1.85496e+02 3.36762e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60761e+04 -2.73211e+03 -2.58314e+05 6.46643e+02 -1.43737e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53504e+04 -8.83869e+04 1.28668e+06 2.96267e+02 -2.43284e+02 Constr. rmsd 2.90762e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36168999 vol min/aver 0.318! load imb.: force 12.0% pme mesh/force 1.112 Step Time 36169000 72338.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48846e+03 2.41055e+04 1.79534e+04 1.99616e+02 3.36957e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58798e+04 -2.46830e+03 -2.58636e+05 6.43342e+02 -1.44465e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46438e+04 -8.98208e+04 1.28662e+06 2.92485e+02 -4.17515e+02 Constr. rmsd 2.97263e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36169999 vol min/aver 0.334! load imb.: force 11.8% pme mesh/force 1.101 Step Time 36170000 72340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38497e+03 2.43579e+04 1.80647e+04 1.91903e+02 3.36701e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60196e+04 -2.10361e+03 -2.58566e+05 6.20669e+02 -1.43663e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56701e+04 -8.79925e+04 1.28655e+06 2.97979e+02 3.80933e+02 Constr. rmsd 3.08441e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36170999 vol min/aver 0.338! load imb.: force 16.0% pme mesh/force 1.128 Step Time 36171000 72342.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60852e+03 2.43262e+04 1.81218e+04 1.66960e+02 3.41840e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60309e+04 -2.87829e+03 -2.57843e+05 6.20782e+02 -1.43428e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54270e+04 -8.80011e+04 1.28667e+06 2.96677e+02 -1.31286e+02 Constr. rmsd 3.07678e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36171999 vol min/aver 0.326! load imb.: force 12.7% pme mesh/force 1.086 Step Time 36172000 72344.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56662e+03 2.45359e+04 1.81508e+04 1.94441e+02 3.42222e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59143e+04 -2.73148e+03 -2.58013e+05 6.47906e+02 -1.43313e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61547e+04 -8.71579e+04 1.28679e+06 3.00573e+02 1.67339e+01 Constr. rmsd 3.09491e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36172999 vol min/aver 0.325! load imb.: force 8.5% pme mesh/force 1.104 Step Time 36173000 72346.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41191e+03 2.43348e+04 1.80617e+04 1.89380e+02 3.47792e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61601e+04 -2.42554e+03 -2.58488e+05 6.40211e+02 -1.43637e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55195e+04 -8.81176e+04 1.28682e+06 2.97172e+02 -4.17972e+01 Constr. rmsd 3.05144e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36173999 vol min/aver 0.323! load imb.: force 13.9% pme mesh/force 1.078 Step Time 36174000 72348.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52792e+03 2.46875e+04 1.81096e+04 1.59442e+02 3.64242e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61839e+04 -2.89997e+03 -2.57721e+05 6.03771e+02 -1.42706e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52880e+04 -8.74179e+04 1.28702e+06 2.95933e+02 -2.63641e+01 Constr. rmsd 2.94610e-06 DD step 36174999 vol min/aver 0.334 load imb.: force 9.8% pme mesh/force 1.085 Step Time 36175000 72350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42825e+03 2.41793e+04 1.80255e+04 2.08525e+02 3.43391e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58502e+04 -2.81872e+03 -2.58231e+05 6.03004e+02 -1.44321e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56866e+04 -8.86340e+04 1.28688e+06 2.98067e+02 -4.94966e+02 Constr. rmsd 3.07132e-06 DD step 36175999 vol min/aver 0.332 load imb.: force 11.1% pme mesh/force 1.064 Step Time 36176000 72352.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60146e+03 2.45613e+04 1.79578e+04 1.67783e+02 3.55946e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61527e+04 -2.82953e+03 -2.58425e+05 6.45524e+02 -1.43609e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45781e+04 -8.90307e+04 1.28685e+06 2.92133e+02 -1.15849e+01 Constr. rmsd 2.99984e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36176999 vol min/aver 0.348! load imb.: force 9.6% pme mesh/force 1.053 Step Time 36177000 72354.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50763e+03 2.41937e+04 1.80626e+04 2.12860e+02 3.55811e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61813e+04 -2.19327e+03 -2.58814e+05 6.44355e+02 -1.43646e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53659e+04 -8.82806e+04 1.28693e+06 2.96350e+02 2.93951e+02 Constr. rmsd 3.04646e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36177999 vol min/aver 0.348! load imb.: force 12.8% pme mesh/force 1.038 Step Time 36178000 72356.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36833e+03 2.45029e+04 1.79696e+04 1.97680e+02 3.32446e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60849e+04 -2.04159e+03 -2.58928e+05 5.96207e+02 -1.43925e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57416e+04 -8.81836e+04 1.28693e+06 2.98361e+02 2.14632e+02 Constr. rmsd 3.09296e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36178999 vol min/aver 0.335! load imb.: force 12.4% pme mesh/force 1.095 Step Time 36179000 72358.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63901e+03 2.42492e+04 1.80978e+04 1.90504e+02 3.42270e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58009e+04 -2.71475e+03 -2.57654e+05 6.00591e+02 -1.43368e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57326e+04 -8.76359e+04 1.28712e+06 2.98313e+02 -1.70321e+02 Constr. rmsd 2.97866e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36179999 vol min/aver 0.336! load imb.: force 12.2% pme mesh/force 1.121 Step Time 36180000 72360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41016e+03 2.41921e+04 1.81601e+04 1.77017e+02 3.41680e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58797e+04 -3.19128e+03 -2.57567e+05 5.92238e+02 -1.43930e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60188e+04 -8.79113e+04 1.28716e+06 2.99845e+02 -5.32598e+02 Constr. rmsd 3.05221e-06 DD step 36180999 vol min/aver 0.341 load imb.: force 13.3% pme mesh/force 1.118 Step Time 36181000 72362.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40219e+03 2.43628e+04 1.81137e+04 2.05519e+02 3.34290e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57033e+04 -3.29350e+03 -2.57568e+05 6.57147e+02 -1.44074e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49640e+04 -8.91096e+04 1.28725e+06 2.94199e+02 -8.78376e+02 Constr. rmsd 2.95175e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36181999 vol min/aver 0.343! load imb.: force 9.0% pme mesh/force 1.086 Step Time 36182000 72364.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50571e+03 2.40585e+04 1.80004e+04 1.86406e+02 3.44323e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58198e+04 -2.96519e+03 -2.57802e+05 6.39943e+02 -1.44113e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52204e+04 -8.88927e+04 1.28714e+06 2.95572e+02 -1.41842e+02 Constr. rmsd 2.98298e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36182999 vol min/aver 0.353! load imb.: force 8.3% pme mesh/force 1.076 Step Time 36183000 72366.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65145e+03 2.42145e+04 1.79306e+04 1.81575e+02 3.38005e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56538e+04 -2.32062e+03 -2.58621e+05 5.82608e+02 -1.44347e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49291e+04 -8.94178e+04 1.28731e+06 2.94012e+02 -4.96207e+02 Constr. rmsd 3.11746e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36183999 vol min/aver 0.344! load imb.: force 9.1% pme mesh/force 1.088 Step Time 36184000 72368.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54038e+03 2.40012e+04 1.79519e+04 1.93327e+02 3.44676e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60515e+04 -2.33402e+03 -2.58986e+05 6.12281e+02 -1.44522e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48624e+04 -8.96599e+04 1.28742e+06 2.93655e+02 3.35945e+02 Constr. rmsd 2.85553e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36184999 vol min/aver 0.338! load imb.: force 13.0% pme mesh/force 1.021 Step Time 36185000 72370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50203e+03 2.44997e+04 1.81334e+04 2.04165e+02 3.44984e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56053e+04 -2.47571e+03 -2.58491e+05 6.42942e+02 -1.43930e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47817e+04 -8.91480e+04 1.28751e+06 2.93223e+02 -3.72224e+01 Constr. rmsd 2.88446e-06 DD step 36185999 vol min/aver 0.329 load imb.: force 13.4% pme mesh/force 1.097 Step Time 36186000 72372.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63677e+03 2.42107e+04 1.81285e+04 2.15102e+02 3.39476e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58849e+04 -2.21616e+03 -2.58831e+05 6.09990e+02 -1.43967e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56162e+04 -8.83504e+04 1.28746e+06 2.97690e+02 -2.01766e+02 Constr. rmsd 3.07778e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36186999 vol min/aver 0.316! load imb.: force 13.5% pme mesh/force 1.112 Step Time 36187000 72374.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39887e+03 2.44193e+04 1.79861e+04 1.91998e+02 3.46408e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55970e+04 -2.30852e+03 -2.58570e+05 6.09458e+02 -1.44211e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54459e+04 -8.87654e+04 1.28737e+06 2.96778e+02 8.33502e+01 Constr. rmsd 3.03408e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36187999 vol min/aver 0.340! load imb.: force 9.2% pme mesh/force 1.093 Step Time 36188000 72376.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65817e+03 2.43718e+04 1.79632e+04 1.67880e+02 3.43998e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58284e+04 -1.88295e+03 -2.59163e+05 6.03539e+02 -1.44013e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47261e+04 -8.92870e+04 1.28738e+06 2.92926e+02 3.20067e+02 Constr. rmsd 2.85340e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36188999 vol min/aver 0.323! load imb.: force 13.6% pme mesh/force 1.051 Step Time 36189000 72378.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44306e+03 2.42818e+04 1.79350e+04 1.77826e+02 3.40832e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55995e+04 -2.95940e+03 -2.58029e+05 6.28087e+02 -1.44514e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46223e+04 -8.98922e+04 1.28739e+06 2.92370e+02 -3.92185e+02 Constr. rmsd 2.95046e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36189999 vol min/aver 0.342! load imb.: force 12.1% pme mesh/force 1.079 Step Time 36190000 72380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51356e+03 2.40037e+04 1.78395e+04 1.81272e+02 3.39519e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57314e+04 -2.00204e+03 -2.59968e+05 6.18183e+02 -1.45687e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50088e+04 -9.06783e+04 1.28744e+06 2.94439e+02 -1.75935e+02 Constr. rmsd 2.96492e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36190999 vol min/aver 0.337! load imb.: force 10.9% pme mesh/force 1.089 Step Time 36191000 72382.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39302e+03 2.41485e+04 1.80474e+04 2.10667e+02 3.50506e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57641e+04 -1.85285e+03 -2.58936e+05 6.17144e+02 -1.44103e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44596e+04 -8.96432e+04 1.28770e+06 2.91499e+02 4.97457e+02 Constr. rmsd 2.94254e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36191999 vol min/aver 0.341! load imb.: force 11.5% pme mesh/force 1.076 Step Time 36192000 72384.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42468e+03 2.39306e+04 1.80942e+04 1.62602e+02 3.35381e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56082e+04 -1.86421e+03 -2.59322e+05 5.74780e+02 -1.45037e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43890e+04 -9.06482e+04 1.28762e+06 2.91121e+02 -3.12205e+02 Constr. rmsd 2.93331e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36192999 vol min/aver 0.346! load imb.: force 11.6% pme mesh/force 1.105 Step Time 36193000 72386.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63837e+03 2.38805e+04 1.80637e+04 1.75740e+02 3.69054e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58308e+04 -2.07164e+03 -2.59280e+05 6.40280e+02 -1.44431e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50163e+04 -8.94150e+04 1.28766e+06 2.94479e+02 3.37536e+02 Constr. rmsd 2.92184e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36193999 vol min/aver 0.348! load imb.: force 8.4% pme mesh/force 1.134 Step Time 36194000 72388.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50591e+03 2.44087e+04 1.79871e+04 1.77043e+02 3.38536e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55727e+04 -2.87438e+03 -2.58153e+05 6.26359e+02 -1.44364e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48385e+04 -8.95258e+04 1.28766e+06 2.93527e+02 -2.33118e+00 Constr. rmsd 2.91156e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36194999 vol min/aver 0.338! load imb.: force 11.2% pme mesh/force 1.077 Step Time 36195000 72390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52288e+03 2.42448e+04 1.80160e+04 2.18187e+02 3.39311e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55398e+04 -2.68053e+03 -2.59029e+05 5.87072e+02 -1.45188e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55278e+04 -8.96603e+04 1.28771e+06 2.97217e+02 -8.55253e+01 Constr. rmsd 3.16024e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36195999 vol min/aver 0.333! load imb.: force 9.9% pme mesh/force 1.109 Step Time 36196000 72392.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45988e+03 2.39103e+04 1.79140e+04 1.77939e+02 3.44106e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58255e+04 -2.81462e+03 -2.58690e+05 6.10870e+02 -1.45165e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50025e+04 -9.01628e+04 1.28777e+06 2.94405e+02 1.02279e+02 Constr. rmsd 3.05160e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36196999 vol min/aver 0.336! load imb.: force 14.3% pme mesh/force 1.110 Step Time 36197000 72394.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55503e+03 2.45694e+04 1.79561e+04 1.94257e+02 3.44891e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57646e+04 -2.42177e+03 -2.58449e+05 6.32755e+02 -1.43750e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59720e+04 -8.77777e+04 1.28786e+06 2.99594e+02 6.46376e+02 Constr. rmsd 3.08733e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36197999 vol min/aver 0.329! load imb.: force 11.4% pme mesh/force 1.078 Step Time 36198000 72396.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39727e+03 2.45421e+04 1.79524e+04 1.75859e+02 3.53393e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57934e+04 -2.08624e+03 -2.58836e+05 6.17411e+02 -1.43910e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55214e+04 -8.83881e+04 1.28783e+06 2.97183e+02 2.13584e+02 Constr. rmsd 2.93507e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36198999 vol min/aver 0.350! load imb.: force 11.1% pme mesh/force 1.074 Step Time 36199000 72398.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45035e+03 2.46084e+04 1.80455e+04 2.12716e+02 3.46945e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55915e+04 -1.55020e+03 -2.59835e+05 6.21713e+02 -1.44386e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57300e+04 -8.86558e+04 1.28793e+06 2.98299e+02 4.85854e+02 Constr. rmsd 2.93372e-06 DD step 36199999 vol min/aver 0.348 load imb.: force 9.6% pme mesh/force 1.100 Step Time 36200000 72400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63401e+03 2.44815e+04 1.80498e+04 2.00568e+02 3.46262e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58078e+04 -3.18148e+03 -2.57555e+05 6.22384e+02 -1.43478e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52452e+04 -8.82327e+04 1.28793e+06 2.95704e+02 -4.20722e+02 Constr. rmsd 2.94866e-06 DD step 36200999 vol min/aver 0.331 load imb.: force 9.7% pme mesh/force 1.095 Step Time 36201000 72402.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61825e+03 2.43767e+04 1.80338e+04 2.03633e+02 3.42705e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55471e+04 -1.95524e+03 -2.58090e+05 6.75553e+02 -1.43163e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54352e+04 -8.77278e+04 1.28792e+06 2.96721e+02 -1.32786e+02 Constr. rmsd 2.89456e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36201999 vol min/aver 0.335! load imb.: force 11.0% pme mesh/force 1.107 Step Time 36202000 72404.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56556e+03 2.45691e+04 1.81004e+04 2.13032e+02 3.38499e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54515e+04 -2.11196e+03 -2.57805e+05 6.48272e+02 -1.42985e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59190e+04 -8.70656e+04 1.28794e+06 2.99310e+02 4.99787e+02 Constr. rmsd 3.24137e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36202999 vol min/aver 0.337! load imb.: force 13.4% pme mesh/force 1.136 Step Time 36203000 72406.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49919e+03 2.45360e+04 1.82012e+04 1.76944e+02 3.38173e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53437e+04 -2.92895e+03 -2.57912e+05 6.20950e+02 -1.44081e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50404e+04 -8.90407e+04 1.28801e+06 2.94608e+02 -3.55121e+02 Constr. rmsd 3.04834e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36203999 vol min/aver 0.322! load imb.: force 13.7% pme mesh/force 1.113 Step Time 36204000 72408.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43467e+03 2.41426e+04 1.80913e+04 1.75091e+02 3.46193e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56058e+04 -2.76062e+03 -2.58098e+05 6.19720e+02 -1.44328e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49731e+04 -8.93545e+04 1.28800e+06 2.94247e+02 2.81949e+02 Constr. rmsd 3.04728e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36204999 vol min/aver 0.336! load imb.: force 13.6% pme mesh/force 1.089 Step Time 36205000 72410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46238e+03 2.41878e+04 1.79772e+04 1.91453e+02 3.38759e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56584e+04 -2.26679e+03 -2.58238e+05 6.23144e+02 -1.44016e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55168e+04 -8.84996e+04 1.28796e+06 2.97158e+02 -1.06322e+02 Constr. rmsd 3.02443e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36205999 vol min/aver 0.345! load imb.: force 12.9% pme mesh/force 1.087 Step Time 36206000 72412.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59301e+03 2.45408e+04 1.79687e+04 2.03920e+02 3.44291e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56749e+04 -2.25972e+03 -2.58777e+05 6.40474e+02 -1.43972e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55701e+04 -8.84019e+04 1.28806e+06 2.97443e+02 -3.96562e+02 Constr. rmsd 2.97338e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36206999 vol min/aver 0.343! load imb.: force 13.4% pme mesh/force 1.130 Step Time 36207000 72414.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57758e+03 2.45699e+04 1.79094e+04 1.96114e+02 3.38001e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57045e+04 -2.42096e+03 -2.58511e+05 5.98494e+02 -1.43996e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50982e+04 -8.88975e+04 1.28807e+06 2.94917e+02 -1.19294e+02 Constr. rmsd 3.01560e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36207999 vol min/aver 0.333! load imb.: force 15.1% pme mesh/force 1.079 Step Time 36208000 72416.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45275e+03 2.42696e+04 1.81397e+04 1.84788e+02 3.43307e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56107e+04 -2.02973e+03 -2.58961e+05 6.54905e+02 -1.44245e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50361e+04 -8.92087e+04 1.28808e+06 2.94585e+02 7.44667e+01 Constr. rmsd 2.92402e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36208999 vol min/aver 0.333! load imb.: force 10.3% pme mesh/force 1.126 Step Time 36209000 72418.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46592e+03 2.41589e+04 1.81321e+04 2.07745e+02 3.46097e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54596e+04 -2.36384e+03 -2.58769e+05 6.27619e+02 -1.44620e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48090e+04 -8.98110e+04 1.28820e+06 2.93369e+02 4.15558e+01 Constr. rmsd 2.97795e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36209999 vol min/aver 0.347! load imb.: force 9.3% pme mesh/force 1.107 Step Time 36210000 72420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30741e+03 2.45763e+04 1.78335e+04 1.49291e+02 3.31231e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57219e+04 -2.09286e+03 -2.59283e+05 6.24856e+02 -1.44850e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47950e+04 -9.00552e+04 1.28816e+06 2.93294e+02 -1.38176e+02 Constr. rmsd 2.97134e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36210999 vol min/aver 0.338! load imb.: force 10.2% pme mesh/force 1.124 Step Time 36211000 72422.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39638e+03 2.45077e+04 1.79799e+04 1.80785e+02 3.45619e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58677e+04 -1.92483e+03 -2.59352e+05 5.84684e+02 -1.44303e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58257e+04 -8.84774e+04 1.28826e+06 2.98811e+02 4.34260e+02 Constr. rmsd 2.86032e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36211999 vol min/aver 0.351! load imb.: force 8.4% pme mesh/force 1.133 Step Time 36212000 72424.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55418e+03 2.42446e+04 1.79063e+04 1.65457e+02 3.48217e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57719e+04 -2.86102e+03 -2.58186e+05 6.30650e+02 -1.44292e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51892e+04 -8.91027e+04 1.28835e+06 2.95404e+02 6.99109e+00 Constr. rmsd 2.87852e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 36212999 vol min/aver 0.342! load imb.: force 10.2% pme mesh/force 1.097 Step Time 36213000 72426.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38113e+03 2.46611e+04 1.81167e+04 1.98841e+02 3.44408e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57247e+04 -2.04576e+03 -2.59239e+05 6.18487e+02 -1.44140e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58000e+04 -8.83400e+04 1.28845e+06 2.98673e+02 1.48967e+02 Constr. rmsd 3.02531e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36213999 vol min/aver 0.317! load imb.: force 12.5% pme mesh/force 1.083 Step Time 36214000 72428.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51496e+03 2.42842e+04 1.80115e+04 1.60806e+02 3.42447e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57330e+04 -1.90093e+03 -2.59389e+05 6.62562e+02 -1.44498e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56599e+04 -8.88381e+04 1.28846e+06 2.97924e+02 -5.02787e+01 Constr. rmsd 2.96719e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36214999 vol min/aver 0.344! load imb.: force 9.9% pme mesh/force 1.125 Step Time 36215000 72430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59840e+03 2.42855e+04 1.81484e+04 1.57807e+02 3.46217e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58831e+04 -2.55232e+03 -2.58600e+05 6.13361e+02 -1.44003e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55545e+04 -8.84488e+04 1.28841e+06 2.97360e+02 -4.02966e+02 Constr. rmsd 2.89265e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36215999 vol min/aver 0.335! load imb.: force 10.2% pme mesh/force 1.119 Step Time 36216000 72432.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40980e+03 2.42026e+04 1.80394e+04 1.85270e+02 3.39685e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56748e+04 -2.47947e+03 -2.58380e+05 6.36669e+02 -1.44314e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53345e+04 -8.89795e+04 1.28838e+06 2.96182e+02 -1.58531e+02 Constr. rmsd 2.91895e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36216999 vol min/aver 0.319! load imb.: force 13.0% pme mesh/force 1.100 Step Time 36217000 72434.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53379e+03 2.39653e+04 1.80261e+04 1.99979e+02 3.50646e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58312e+04 -2.34848e+03 -2.59282e+05 6.01239e+02 -1.44966e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56505e+04 -8.93157e+04 1.28850e+06 2.97874e+02 -1.32088e+01 Constr. rmsd 3.04865e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36217999 vol min/aver 0.328! load imb.: force 10.1% pme mesh/force 1.077 Step Time 36218000 72436.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59383e+03 2.40922e+04 1.80106e+04 1.88325e+02 3.43702e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57450e+04 -2.20582e+03 -2.59064e+05 6.26070e+02 -1.44576e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49736e+04 -8.96029e+04 1.28872e+06 2.94250e+02 9.88555e+01 Constr. rmsd 2.96293e-06 DD step 36218999 vol min/aver 0.317 load imb.: force 9.5% pme mesh/force 1.107 Step Time 36219000 72438.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57132e+03 2.44063e+04 1.80294e+04 2.25554e+02 3.47955e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58831e+04 -2.69508e+03 -2.58389e+05 6.34241e+02 -1.43855e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53997e+04 -8.84552e+04 1.28873e+06 2.96531e+02 2.78644e+02 Constr. rmsd 2.83401e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36219999 vol min/aver 0.319! load imb.: force 11.5% pme mesh/force 1.061 Step Time 36220000 72440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52256e+03 2.41647e+04 1.80768e+04 2.06402e+02 3.44532e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57656e+04 -3.27583e+03 -2.57668e+05 6.21386e+02 -1.44141e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56256e+04 -8.85150e+04 1.28861e+06 2.97740e+02 -3.13139e+02 Constr. rmsd 3.00416e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36220999 vol min/aver 0.328! load imb.: force 10.3% pme mesh/force 1.096 Step Time 36221000 72442.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39539e+03 2.42649e+04 1.80023e+04 1.96893e+02 3.42862e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57851e+04 -3.20738e+03 -2.57719e+05 6.45152e+02 -1.44208e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56583e+04 -8.85493e+04 1.28852e+06 2.97915e+02 -3.17037e+02 Constr. rmsd 3.04687e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36221999 vol min/aver 0.323! load imb.: force 12.6% pme mesh/force 1.072 Step Time 36222000 72444.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55153e+03 2.43439e+04 1.80705e+04 1.80330e+02 3.43806e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58611e+04 -2.31124e+03 -2.58676e+05 6.25037e+02 -1.43916e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49903e+04 -8.89261e+04 1.28865e+06 2.94340e+02 1.22901e+02 Constr. rmsd 2.97980e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36222999 vol min/aver 0.343! load imb.: force 10.2% pme mesh/force 1.093 Step Time 36223000 72446.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41941e+03 2.42315e+04 1.80712e+04 1.91296e+02 3.51406e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57016e+04 -2.92703e+03 -2.58272e+05 6.33779e+02 -1.44436e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47423e+04 -8.96933e+04 1.28857e+06 2.93012e+02 -1.78984e+02 Constr. rmsd 3.02045e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36223999 vol min/aver 0.342! load imb.: force 11.0% pme mesh/force 1.085 Step Time 36224000 72448.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49275e+03 2.43325e+04 1.82386e+04 1.71151e+02 3.38887e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57036e+04 -3.12914e+03 -2.58047e+05 6.41472e+02 -1.44208e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59081e+04 -8.82996e+04 1.28865e+06 2.99252e+02 -7.81607e+02 Constr. rmsd 3.09654e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36224999 vol min/aver 0.340! load imb.: force 12.3% pme mesh/force 1.056 Step Time 36225000 72450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35379e+03 2.45873e+04 1.80540e+04 1.63215e+02 3.53645e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58403e+04 -2.98735e+03 -2.57766e+05 7.01993e+02 -1.43517e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53970e+04 -8.81195e+04 1.28875e+06 2.96517e+02 2.35293e+02 Constr. rmsd 3.03141e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36225999 vol min/aver 0.331! load imb.: force 11.9% pme mesh/force 1.041 Step Time 36226000 72452.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44630e+03 2.45477e+04 1.80295e+04 1.64660e+02 3.54891e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57286e+04 -2.91336e+03 -2.57528e+05 6.36579e+02 -1.43340e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53429e+04 -8.79967e+04 1.28887e+06 2.96227e+02 4.69684e+01 Constr. rmsd 3.03409e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36226999 vol min/aver 0.331! load imb.: force 9.7% pme mesh/force 1.083 Step Time 36227000 72454.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55197e+03 2.45130e+04 1.80079e+04 2.11119e+02 3.48986e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.52747e+04 -2.29160e+03 -2.58581e+05 6.46663e+02 -1.44177e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53581e+04 -8.88189e+04 1.28891e+06 2.96308e+02 -9.71619e+01 Constr. rmsd 2.93490e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36227999 vol min/aver 0.339! load imb.: force 11.6% pme mesh/force 1.092 Step Time 36228000 72456.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33659e+03 2.40299e+04 1.81148e+04 2.10399e+02 3.43500e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56467e+04 -1.72113e+03 -2.59312e+05 6.55798e+02 -1.44604e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52207e+04 -8.93834e+04 1.28892e+06 2.95573e+02 -7.25663e+00 Constr. rmsd 2.98761e-06 DD step 36228999 vol min/aver 0.341 load imb.: force 11.6% pme mesh/force 1.097 Step Time 36229000 72458.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35101e+03 2.43174e+04 1.79727e+04 1.82663e+02 3.53682e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58592e+04 -2.11759e+03 -2.59550e+05 6.20609e+02 -1.44827e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51965e+04 -8.96310e+04 1.28887e+06 2.95443e+02 -1.39831e+02 Constr. rmsd 2.92193e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36229999 vol min/aver 0.320! load imb.: force 14.4% pme mesh/force 1.068 Step Time 36230000 72460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39886e+03 2.38658e+04 1.79773e+04 1.71034e+02 3.57191e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57342e+04 -1.83203e+03 -2.59758e+05 6.09914e+02 -1.45261e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51359e+04 -9.01253e+04 1.28905e+06 2.95119e+02 4.50108e+02 Constr. rmsd 3.07077e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36230999 vol min/aver 0.321! load imb.: force 21.7% pme mesh/force 1.078 Step Time 36231000 72462.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48644e+03 2.42597e+04 1.79671e+04 1.98581e+02 3.45132e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56635e+04 -1.98861e+03 -2.59469e+05 5.99376e+02 -1.44831e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53313e+04 -8.94999e+04 1.28916e+06 2.96165e+02 2.88491e+01 Constr. rmsd 2.97511e-06 DD step 36231999 vol min/aver 0.339 load imb.: force 10.7% pme mesh/force 1.052 Step Time 36232000 72464.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60196e+03 2.40463e+04 1.80001e+04 1.66474e+02 3.49692e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57640e+04 -2.51012e+03 -2.58394e+05 6.47777e+02 -1.44180e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52792e+04 -8.89012e+04 1.28911e+06 2.95886e+02 -1.73181e+02 Constr. rmsd 2.85496e-06 DD step 36232999 vol min/aver 0.326 load imb.: force 11.9% pme mesh/force 1.089 Step Time 36233000 72466.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47955e+03 2.44333e+04 1.80466e+04 2.00261e+02 3.46431e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55768e+04 -2.49591e+03 -2.58228e+05 6.09435e+02 -1.43914e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50935e+04 -8.88205e+04 1.28913e+06 2.94892e+02 6.22438e+00 Constr. rmsd 2.94758e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36233999 vol min/aver 0.334! load imb.: force 8.4% pme mesh/force 1.073 Step Time 36234000 72468.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51467e+03 2.41135e+04 1.79083e+04 1.67951e+02 3.42284e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56237e+04 -2.44482e+03 -2.58553e+05 6.26761e+02 -1.44620e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53284e+04 -8.92920e+04 1.28923e+06 2.96149e+02 -3.46851e+02 Constr. rmsd 3.06560e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36234999 vol min/aver 0.334! load imb.: force 9.1% pme mesh/force 1.067 Step Time 36235000 72470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54818e+03 2.43692e+04 1.78718e+04 2.07285e+02 3.42169e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56513e+04 -2.12588e+03 -2.58276e+05 6.28415e+02 -1.43704e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61487e+04 -8.75556e+04 1.28912e+06 3.00540e+02 4.51935e+01 Constr. rmsd 3.07662e-06 DD step 36235999 vol min/aver 0.326 load imb.: force 9.2% pme mesh/force 1.091 Step Time 36236000 72472.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57691e+03 2.44743e+04 1.80152e+04 1.99408e+02 3.46056e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56386e+04 -2.88918e+03 -2.58272e+05 6.12285e+02 -1.44183e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59627e+04 -8.82208e+04 1.28939e+06 2.99544e+02 -3.28379e+02 Constr. rmsd 2.95187e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36236999 vol min/aver 0.319! load imb.: force 9.4% pme mesh/force 1.087 Step Time 36237000 72474.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64907e+03 2.46352e+04 1.81868e+04 1.83015e+02 3.39003e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56273e+04 -2.66966e+03 -2.58303e+05 6.47942e+02 -1.43653e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52867e+04 -8.83662e+04 1.28938e+06 2.95926e+02 1.23450e+02 Constr. rmsd 2.98378e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36237999 vol min/aver 0.326! load imb.: force 10.5% pme mesh/force 1.075 Step Time 36238000 72476.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50588e+03 2.41296e+04 1.80393e+04 2.28890e+02 3.42978e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55517e+04 -1.98487e+03 -2.58712e+05 5.58587e+02 -1.44253e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56596e+04 -8.85932e+04 1.28951e+06 2.97922e+02 3.70089e+01 Constr. rmsd 3.13704e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36238999 vol min/aver 0.327! load imb.: force 14.4% pme mesh/force 1.084 Step Time 36239000 72478.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44912e+03 2.42222e+04 1.79342e+04 1.77667e+02 3.45285e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57984e+04 -3.28451e+03 -2.57858e+05 6.80467e+02 -1.44427e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52251e+04 -8.92022e+04 1.28944e+06 2.95596e+02 5.29128e+00 Constr. rmsd 2.94664e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36239999 vol min/aver 0.334! load imb.: force 9.6% pme mesh/force 1.086 Step Time 36240000 72480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43794e+03 2.44663e+04 1.78970e+04 1.63788e+02 3.44221e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57685e+04 -2.03651e+03 -2.58812e+05 6.20437e+02 -1.44053e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49539e+04 -8.90989e+04 1.28952e+06 2.94145e+02 2.03370e+02 Constr. rmsd 3.06716e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36240999 vol min/aver 0.339! load imb.: force 10.2% pme mesh/force 1.072 Step Time 36241000 72482.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45808e+03 2.42321e+04 1.80923e+04 1.88208e+02 3.51450e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57528e+04 -2.14539e+03 -2.58984e+05 5.97376e+02 -1.44294e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51890e+04 -8.91051e+04 1.28947e+06 2.95403e+02 2.39391e+01 Constr. rmsd 2.79606e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36241999 vol min/aver 0.343! load imb.: force 10.9% pme mesh/force 1.081 Step Time 36242000 72484.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48352e+03 2.40466e+04 1.80111e+04 1.73966e+02 3.48762e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59366e+04 -2.83319e+03 -2.58003e+05 6.62722e+02 -1.44034e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57688e+04 -8.82650e+04 1.28949e+06 2.98507e+02 -3.18423e+02 Constr. rmsd 2.95738e-06 DD step 36242999 vol min/aver 0.341 load imb.: force 8.1% pme mesh/force 1.079 Step Time 36243000 72486.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47734e+03 2.45621e+04 1.78590e+04 1.76509e+02 3.36340e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56745e+04 -2.54487e+03 -2.58231e+05 6.34443e+02 -1.44028e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62190e+04 -8.78094e+04 1.28951e+06 3.00916e+02 1.72219e+02 Constr. rmsd 3.04117e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36243999 vol min/aver 0.342! load imb.: force 9.3% pme mesh/force 1.087 Step Time 36244000 72488.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34720e+03 2.48345e+04 1.78690e+04 2.01809e+02 3.50593e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56201e+04 -2.37003e+03 -2.58052e+05 6.61324e+02 -1.43382e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46856e+04 -8.86966e+04 1.28957e+06 2.92709e+02 3.90606e+02 Constr. rmsd 2.99583e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36244999 vol min/aver 0.325! load imb.: force 8.8% pme mesh/force 1.116 Step Time 36245000 72490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63756e+03 2.40356e+04 1.79588e+04 2.03412e+02 3.48563e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60202e+04 -2.88655e+03 -2.58520e+05 6.07170e+02 -1.44458e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51382e+04 -8.93195e+04 1.28961e+06 2.95131e+02 -3.75726e+02 Constr. rmsd 3.15695e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36245999 vol min/aver 0.340! load imb.: force 8.9% pme mesh/force 1.083 Step Time 36246000 72492.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54881e+03 2.41775e+04 1.80637e+04 1.72357e+02 3.52548e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58233e+04 -2.82160e+03 -2.58816e+05 6.85812e+02 -1.44640e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46157e+04 -9.00246e+04 1.28980e+06 2.92334e+02 -9.28969e+01 Constr. rmsd 2.92760e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36246999 vol min/aver 0.317! load imb.: force 10.9% pme mesh/force 1.063 Step Time 36247000 72494.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46269e+03 2.42059e+04 1.78139e+04 2.06324e+02 3.38068e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59266e+04 -2.63043e+03 -2.58450e+05 6.38404e+02 -1.44446e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44234e+04 -9.00224e+04 1.28967e+06 2.91305e+02 -4.66509e+01 Constr. rmsd 2.98452e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36247999 vol min/aver 0.334! load imb.: force 11.0% pme mesh/force 1.082 Step Time 36248000 72496.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59963e+03 2.42643e+04 1.78259e+04 2.05374e+02 3.50252e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60930e+04 -2.46491e+03 -2.58972e+05 6.02754e+02 -1.44344e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47839e+04 -8.95599e+04 1.28969e+06 2.93235e+02 1.29244e+02 Constr. rmsd 2.95403e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36248999 vol min/aver 0.337! load imb.: force 11.0% pme mesh/force 1.043 Step Time 36249000 72498.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.11947e+03 2.41572e+04 1.79946e+04 1.68891e+02 3.40833e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59750e+04 -2.55760e+03 -2.59193e+05 6.27063e+02 -1.45300e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54825e+04 -8.98175e+04 1.28974e+06 2.96974e+02 4.09048e+02 Constr. rmsd 2.96975e-06 DD step 36249999 vol min/aver 0.333 load imb.: force 9.6% pme mesh/force 1.112 Step Time 36250000 72500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60951e+03 2.41084e+04 1.80661e+04 1.55350e+02 3.43619e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58057e+04 -2.89843e+03 -2.58275e+05 6.11867e+02 -1.44380e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59091e+04 -8.84706e+04 1.28975e+06 2.99258e+02 -3.04431e+02 Constr. rmsd 2.94930e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36250999 vol min/aver 0.326! load imb.: force 10.6% pme mesh/force 1.089 Step Time 36251000 72502.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37708e+03 2.46336e+04 1.79830e+04 1.65303e+02 3.54376e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58070e+04 -1.94631e+03 -2.59160e+05 6.50958e+02 -1.43946e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54773e+04 -8.84687e+04 1.28969e+06 2.96946e+02 5.30720e+02 Constr. rmsd 2.96917e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36251999 vol min/aver 0.337! load imb.: force 11.9% pme mesh/force 1.109 Step Time 36252000 72504.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45509e+03 2.42342e+04 1.79386e+04 1.70389e+02 3.40151e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60594e+04 -2.18488e+03 -2.59272e+05 6.61163e+02 -1.44536e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52772e+04 -8.92589e+04 1.28978e+06 2.95876e+02 1.98408e+02 Constr. rmsd 3.02015e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36252999 vol min/aver 0.340! load imb.: force 11.2% pme mesh/force 1.101 Step Time 36253000 72506.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46324e+03 2.42345e+04 1.78458e+04 1.91380e+02 3.45740e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60688e+04 -2.19476e+03 -2.59414e+05 6.39886e+02 -1.44708e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51640e+04 -8.95438e+04 1.28984e+06 2.95269e+02 -4.08784e+02 Constr. rmsd 2.97611e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36253999 vol min/aver 0.344! load imb.: force 12.0% pme mesh/force 1.080 Step Time 36254000 72508.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51634e+03 2.46070e+04 1.77737e+04 2.00453e+02 3.38848e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58578e+04 -3.49350e+03 -2.57884e+05 6.49000e+02 -1.44385e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51442e+04 -8.92404e+04 1.28985e+06 2.95163e+02 -6.35934e+02 Constr. rmsd 2.99780e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36254999 vol min/aver 0.335! load imb.: force 9.2% pme mesh/force 1.099 Step Time 36255000 72510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49457e+03 2.43980e+04 1.78399e+04 1.92800e+02 3.37285e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57859e+04 -2.66247e+03 -2.58426e+05 6.50087e+02 -1.44354e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56927e+04 -8.86614e+04 1.28977e+06 2.98099e+02 -2.31033e+02 Constr. rmsd 3.08522e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36255999 vol min/aver 0.306! load imb.: force 12.3% pme mesh/force 1.054 Step Time 36256000 72512.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64317e+03 2.45840e+04 1.80936e+04 1.66631e+02 3.38800e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56529e+04 -2.68724e+03 -2.57919e+05 6.38711e+02 -1.43439e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52672e+04 -8.81721e+04 1.28990e+06 2.95822e+02 1.60215e+01 Constr. rmsd 2.90515e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36256999 vol min/aver 0.308! load imb.: force 9.6% pme mesh/force 1.098 Step Time 36257000 72514.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52912e+03 2.45678e+04 1.78345e+04 1.82193e+02 3.44148e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58936e+04 -2.45257e+03 -2.58342e+05 6.30772e+02 -1.43715e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57298e+04 -8.79850e+04 1.28990e+06 2.98298e+02 -3.64799e+02 Constr. rmsd 3.04721e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36257999 vol min/aver 0.327! load imb.: force 12.8% pme mesh/force 1.077 Step Time 36258000 72516.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51238e+03 2.40817e+04 1.77763e+04 2.02773e+02 3.48587e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59187e+04 -2.85169e+03 -2.58344e+05 6.66149e+02 -1.44552e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58136e+04 -8.87384e+04 1.29002e+06 2.98746e+02 -1.13495e+02 Constr. rmsd 2.99671e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36258999 vol min/aver 0.323! load imb.: force 8.5% pme mesh/force 1.058 Step Time 36259000 72518.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38148e+03 2.43195e+04 1.80471e+04 1.70906e+02 3.56481e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57580e+04 -2.62078e+03 -2.58365e+05 6.47310e+02 -1.44097e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53584e+04 -8.87385e+04 1.29020e+06 2.96310e+02 2.34435e+02 Constr. rmsd 2.96737e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36259999 vol min/aver 0.305! load imb.: force 13.8% pme mesh/force 1.056 Step Time 36260000 72520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51130e+03 2.42339e+04 1.80410e+04 2.00195e+02 3.49704e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56540e+04 -2.89365e+03 -2.57933e+05 6.23219e+02 -1.44065e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51108e+04 -8.89547e+04 1.29007e+06 2.94985e+02 -9.29849e+01 Constr. rmsd 2.97720e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36260999 vol min/aver 0.307! load imb.: force 11.8% pme mesh/force 1.054 Step Time 36261000 72522.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41177e+03 2.44005e+04 1.81193e+04 2.08959e+02 3.48572e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53924e+04 -3.15168e+03 -2.57723e+05 6.10518e+02 -1.44246e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53402e+04 -8.89054e+04 1.29023e+06 2.96213e+02 2.67505e+02 Constr. rmsd 2.84283e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36261999 vol min/aver 0.324! load imb.: force 9.9% pme mesh/force 1.057 Step Time 36262000 72524.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57211e+03 2.41887e+04 1.79384e+04 1.80942e+02 3.45404e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56572e+04 -2.60227e+03 -2.58628e+05 6.56530e+02 -1.44583e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55149e+04 -8.90677e+04 1.29021e+06 2.97148e+02 2.50140e+02 Constr. rmsd 2.96400e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36262999 vol min/aver 0.311! load imb.: force 9.7% pme mesh/force 1.073 Step Time 36263000 72526.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64071e+03 2.42237e+04 1.80591e+04 1.65132e+02 3.33394e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57099e+04 -2.90374e+03 -2.57590e+05 6.28370e+02 -1.43733e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45146e+04 -8.92180e+04 1.29009e+06 2.91793e+02 -6.83147e+02 Constr. rmsd 2.83914e-06 DD step 36263999 vol min/aver 0.312 load imb.: force 13.9% pme mesh/force 1.103 Step Time 36264000 72528.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40491e+03 2.42229e+04 1.80615e+04 2.04754e+02 3.50398e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54632e+04 -2.67329e+03 -2.58048e+05 6.40014e+02 -1.44220e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49280e+04 -8.92915e+04 1.29011e+06 2.94006e+02 -1.45511e+02 Constr. rmsd 2.89235e-06 DD step 36264999 vol min/aver 0.304 load imb.: force 9.4% pme mesh/force 1.088 Step Time 36265000 72530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54208e+03 2.42821e+04 1.83215e+04 2.14562e+02 3.45818e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.52234e+04 -2.75218e+03 -2.57672e+05 6.59506e+02 -1.43723e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51843e+04 -8.85387e+04 1.29028e+06 2.95378e+02 -1.44767e+02 Constr. rmsd 3.06793e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36265999 vol min/aver 0.289! load imb.: force 10.7% pme mesh/force 1.095 Step Time 36266000 72532.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55191e+03 2.39534e+04 1.80133e+04 1.90293e+02 3.48723e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53527e+04 -2.78660e+03 -2.58023e+05 6.26035e+02 -1.44635e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48106e+04 -8.98244e+04 1.29033e+06 2.93378e+02 -3.57249e+02 Constr. rmsd 2.92459e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36266999 vol min/aver 0.308! load imb.: force 12.1% pme mesh/force 1.071 Step Time 36267000 72534.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35936e+03 2.42906e+04 1.80610e+04 1.76537e+02 3.32730e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54419e+04 -1.85659e+03 -2.59353e+05 6.15549e+02 -1.44938e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47128e+04 -9.02248e+04 1.29032e+06 2.92854e+02 1.18656e+02 Constr. rmsd 2.90011e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36267999 vol min/aver 0.308! load imb.: force 11.2% pme mesh/force 1.062 Step Time 36268000 72536.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39936e+03 2.44993e+04 1.79887e+04 1.79386e+02 3.38302e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57085e+04 -2.63205e+03 -2.58524e+05 6.05420e+02 -1.44393e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46203e+04 -8.97725e+04 1.29029e+06 2.92359e+02 -2.71843e+02 Constr. rmsd 3.02570e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36268999 vol min/aver 0.315! load imb.: force 10.1% pme mesh/force 1.103 Step Time 36269000 72538.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45992e+03 2.39984e+04 1.81857e+04 1.69077e+02 3.41769e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55638e+04 -2.43293e+03 -2.58829e+05 6.01021e+02 -1.44866e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55644e+04 -8.93015e+04 1.29040e+06 2.97412e+02 -6.70520e+02 Constr. rmsd 2.85809e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36269999 vol min/aver 0.346! load imb.: force 10.6% pme mesh/force 1.082 Step Time 36270000 72540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59610e+03 2.42286e+04 1.82063e+04 1.93041e+02 3.44336e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57487e+04 -2.51569e+03 -2.58705e+05 5.88723e+02 -1.44216e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48275e+04 -8.93885e+04 1.29058e+06 2.93468e+02 -1.30019e+02 Constr. rmsd 3.00676e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 36270999 vol min/aver 0.338! load imb.: force 8.5% pme mesh/force 1.096 Step Time 36271000 72542.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63583e+03 2.43592e+04 1.83610e+04 1.98003e+02 3.38595e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55463e+04 -2.36878e+03 -2.58752e+05 6.15175e+02 -1.44019e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57766e+04 -8.82426e+04 1.29066e+06 2.98549e+02 7.13457e+01 Constr. rmsd 2.99362e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36271999 vol min/aver 0.343! load imb.: force 11.3% pme mesh/force 1.085 Step Time 36272000 72544.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50477e+03 2.43724e+04 1.81450e+04 1.73453e+02 3.54657e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60360e+04 -2.61919e+03 -2.59094e+05 5.99383e+02 -1.44336e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47426e+04 -8.95931e+04 1.29071e+06 2.93014e+02 1.93992e+02 Constr. rmsd 2.93618e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36272999 vol min/aver 0.361! load imb.: force 9.5% pme mesh/force 1.041 Step Time 36273000 72546.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64400e+03 2.41790e+04 1.80506e+04 1.94766e+02 3.43858e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59934e+04 -2.29368e+03 -2.59315e+05 6.68193e+02 -1.44441e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52586e+04 -8.91820e+04 1.29072e+06 2.95776e+02 -2.13020e+02 Constr. rmsd 3.02780e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36273999 vol min/aver 0.344! load imb.: force 8.5% pme mesh/force 1.100 Step Time 36274000 72548.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44159e+03 2.43163e+04 1.79052e+04 1.95661e+02 3.53262e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56973e+04 -2.53943e+03 -2.59476e+05 6.37787e+02 -1.45289e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44818e+04 -9.08071e+04 1.29079e+06 2.91618e+02 3.03164e+02 Constr. rmsd 3.05675e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36274999 vol min/aver 0.330! load imb.: force 9.5% pme mesh/force 1.088 Step Time 36275000 72550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63247e+03 2.42809e+04 1.80413e+04 2.16440e+02 3.35225e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57301e+04 -2.51836e+03 -2.59308e+05 6.35093e+02 -1.44938e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58181e+04 -8.91196e+04 1.29077e+06 2.98770e+02 -6.12651e+01 Constr. rmsd 3.04038e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36275999 vol min/aver 0.330! load imb.: force 10.3% pme mesh/force 1.081 Step Time 36276000 72552.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36295e+03 2.39132e+04 1.80608e+04 1.90037e+02 3.52670e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59358e+04 -1.39108e+03 -2.60475e+05 6.36635e+02 -1.45240e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53572e+04 -8.98826e+04 1.29079e+06 2.96303e+02 2.37085e+02 Constr. rmsd 2.87857e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 36276999 vol min/aver 0.335! load imb.: force 8.7% pme mesh/force 1.094 Step Time 36277000 72554.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45223e+03 2.41589e+04 1.80433e+04 1.85581e+02 3.45220e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57675e+04 -1.76539e+03 -2.59878e+05 6.47266e+02 -1.44936e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51594e+04 -8.97769e+04 1.29083e+06 2.95245e+02 7.75498e+02 Constr. rmsd 2.90896e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36277999 vol min/aver 0.331! load imb.: force 12.5% pme mesh/force 1.041 Step Time 36278000 72556.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62577e+03 2.43419e+04 1.81314e+04 1.70974e+02 3.47643e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55610e+04 -2.68249e+03 -2.59259e+05 5.76619e+02 -1.45057e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52515e+04 -8.98056e+04 1.29089e+06 2.95738e+02 -3.90584e+02 Constr. rmsd 2.87727e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36278999 vol min/aver 0.339! load imb.: force 10.3% pme mesh/force 1.091 Step Time 36279000 72558.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50467e+03 2.44913e+04 1.80233e+04 2.09820e+02 3.35753e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56462e+04 -2.38776e+03 -2.59407e+05 6.30896e+02 -1.44931e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57196e+04 -8.92119e+04 1.29079e+06 2.98243e+02 -5.22608e+01 Constr. rmsd 2.98911e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36279999 vol min/aver 0.326! load imb.: force 12.1% pme mesh/force 1.066 Step Time 36280000 72560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57356e+03 2.46333e+04 1.82464e+04 1.54510e+02 3.41827e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55972e+04 -3.21859e+03 -2.57625e+05 5.90543e+02 -1.43629e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54888e+04 -8.81407e+04 1.29107e+06 2.97008e+02 1.32293e+02 Constr. rmsd 3.04667e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36280999 vol min/aver 0.315! load imb.: force 10.0% pme mesh/force 1.081 Step Time 36281000 72562.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56702e+03 2.45384e+04 1.81826e+04 1.72822e+02 3.36201e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58351e+04 -2.35501e+03 -2.59057e+05 6.23210e+02 -1.44131e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50117e+04 -8.91191e+04 1.29103e+06 2.94454e+02 4.97824e+01 Constr. rmsd 3.04144e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36281999 vol min/aver 0.334! load imb.: force 15.3% pme mesh/force 1.071 Step Time 36282000 72564.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66310e+03 2.41750e+04 1.80804e+04 1.92695e+02 3.46691e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57534e+04 -2.33903e+03 -2.59217e+05 5.86135e+02 -1.44639e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49661e+04 -8.96726e+04 1.29127e+06 2.94210e+02 3.53814e+02 Constr. rmsd 3.03918e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36282999 vol min/aver 0.333! load imb.: force 11.1% pme mesh/force 1.099 Step Time 36283000 72566.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46893e+03 2.37438e+04 1.81604e+04 1.86938e+02 3.38064e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58020e+04 -2.14094e+03 -2.59950e+05 6.18183e+02 -1.45730e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43202e+04 -9.14097e+04 1.29098e+06 2.90753e+02 3.71198e+01 Constr. rmsd 3.06390e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36283999 vol min/aver 0.342! load imb.: force 8.6% pme mesh/force 1.094 Step Time 36284000 72568.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53819e+03 2.41771e+04 1.79273e+04 1.88971e+02 3.45879e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58730e+04 -2.56175e+03 -2.59149e+05 6.10130e+02 -1.44938e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47430e+04 -9.01948e+04 1.29126e+06 2.93016e+02 3.96052e+02 Constr. rmsd 2.85865e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36284999 vol min/aver 0.330! load imb.: force 14.6% pme mesh/force 1.098 Step Time 36285000 72570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47493e+03 2.37540e+04 1.81570e+04 1.92328e+02 3.46549e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59462e+04 -2.11154e+03 -2.60025e+05 5.96988e+02 -1.45550e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44327e+04 -9.11170e+04 1.29123e+06 2.91355e+02 3.75000e+02 Constr. rmsd 2.86470e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36285999 vol min/aver 0.352! load imb.: force 11.7% pme mesh/force 1.131 Step Time 36286000 72572.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46598e+03 2.42323e+04 1.79787e+04 1.83123e+02 3.43145e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56887e+04 -3.35985e+03 -2.58683e+05 6.28155e+02 -1.45434e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48068e+04 -9.06276e+04 1.29130e+06 2.93358e+02 -1.61001e+02 Constr. rmsd 3.04843e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36286999 vol min/aver 0.328! load imb.: force 9.9% pme mesh/force 1.052 Step Time 36287000 72574.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29686e+03 2.40624e+04 1.78317e+04 2.12702e+02 3.39522e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57338e+04 -2.18345e+03 -2.59524e+05 6.03529e+02 -1.45572e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49524e+04 -9.06191e+04 1.29129e+06 2.94137e+02 1.72584e+02 Constr. rmsd 3.11522e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36287999 vol min/aver 0.333! load imb.: force 9.9% pme mesh/force 1.121 Step Time 36288000 72576.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65475e+03 2.39733e+04 1.80701e+04 1.53516e+02 3.30887e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53016e+04 -2.39072e+03 -2.58660e+05 6.53993e+02 -1.44935e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49282e+04 -9.00064e+04 1.29115e+06 2.94007e+02 -3.96321e+02 Constr. rmsd 2.90989e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36288999 vol min/aver 0.330! load imb.: force 10.4% pme mesh/force 1.082 Step Time 36289000 72578.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68098e+03 2.41992e+04 1.80516e+04 1.84827e+02 3.41953e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55295e+04 -2.53657e+03 -2.58144e+05 6.31445e+02 -1.43984e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59743e+04 -8.80097e+04 1.29106e+06 2.99607e+02 -6.46908e+02 Constr. rmsd 3.07993e-06 DD step 36289999 vol min/aver 0.316 load imb.: force 7.6% pme mesh/force 1.154 Step Time 36290000 72580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51542e+03 2.41610e+04 1.79404e+04 2.01043e+02 3.42355e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58561e+04 -3.18853e+03 -2.57848e+05 6.51372e+02 -1.44287e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52895e+04 -8.89980e+04 1.29117e+06 2.95941e+02 -2.40973e+02 Constr. rmsd 3.06663e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 36290999 vol min/aver 0.318! load imb.: force 14.3% pme mesh/force 1.057 Step Time 36291000 72582.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64616e+03 2.42787e+04 1.81532e+04 1.90152e+02 3.45868e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58088e+04 -2.23815e+03 -2.58877e+05 5.92219e+02 -1.43988e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50843e+04 -8.89032e+04 1.29131e+06 2.94843e+02 -1.32681e+01 Constr. rmsd 2.98624e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36291999 vol min/aver 0.328! load imb.: force 11.2% pme mesh/force 1.095 Step Time 36292000 72584.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48234e+03 2.44013e+04 1.78433e+04 2.07088e+02 3.48324e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58620e+04 -2.00904e+03 -2.59419e+05 6.50320e+02 -1.44499e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50258e+04 -8.94729e+04 1.29134e+06 2.94529e+02 4.35484e+01 Constr. rmsd 2.90994e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36292999 vol min/aver 0.325! load imb.: force 11.2% pme mesh/force 1.088 Step Time 36293000 72586.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52700e+03 2.44730e+04 1.80767e+04 1.68296e+02 3.50976e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59072e+04 -2.56459e+03 -2.58808e+05 6.22625e+02 -1.44088e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55271e+04 -8.85614e+04 1.29139e+06 2.97213e+02 -1.02435e+02 Constr. rmsd 2.97112e-06 DD step 36293999 vol min/aver 0.313 load imb.: force 11.2% pme mesh/force 1.080 Step Time 36294000 72588.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51711e+03 2.43365e+04 1.80345e+04 2.06825e+02 3.46263e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60036e+04 -2.59935e+03 -2.58375e+05 6.06941e+02 -1.43806e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62963e+04 -8.75101e+04 1.29144e+06 3.01330e+02 -1.75474e+02 Constr. rmsd 2.99447e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36294999 vol min/aver 0.291! load imb.: force 10.1% pme mesh/force 1.118 Step Time 36295000 72590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52954e+03 2.43805e+04 1.79943e+04 1.79371e+02 3.41331e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59003e+04 -2.37624e+03 -2.58335e+05 5.79468e+02 -1.43734e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46964e+04 -8.90376e+04 1.29142e+06 2.92767e+02 -1.62323e+02 Constr. rmsd 2.96092e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36295999 vol min/aver 0.279! load imb.: force 13.8% pme mesh/force 1.084 Step Time 36296000 72592.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50122e+03 2.45793e+04 1.79503e+04 1.51267e+02 3.39950e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59897e+04 -1.87047e+03 -2.59101e+05 6.12637e+02 -1.43787e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45928e+04 -8.91943e+04 1.29145e+06 2.92212e+02 -6.82714e+01 Constr. rmsd 2.85317e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36296999 vol min/aver 0.327! load imb.: force 9.3% pme mesh/force 1.115 Step Time 36297000 72594.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41560e+03 2.40677e+04 1.78061e+04 1.63714e+02 3.36084e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59923e+04 -1.87442e+03 -2.59123e+05 6.73868e+02 -1.44518e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58684e+04 -8.86493e+04 1.29141e+06 2.99040e+02 -1.74084e+02 Constr. rmsd 3.04748e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36297999 vol min/aver 0.314! load imb.: force 10.3% pme mesh/force 1.124 Step Time 36298000 72596.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47605e+03 2.42087e+04 1.78990e+04 1.78979e+02 3.45232e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60729e+04 -2.54202e+03 -2.58537e+05 6.12931e+02 -1.44178e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52679e+04 -8.89104e+04 1.29135e+06 2.95826e+02 1.29152e+02 Constr. rmsd 3.13564e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36298999 vol min/aver 0.329! load imb.: force 10.2% pme mesh/force 1.089 Step Time 36299000 72598.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32528e+03 2.49231e+04 1.80174e+04 2.24927e+02 3.30299e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60845e+04 -2.71222e+03 -2.58320e+05 6.26612e+02 -1.43527e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54048e+04 -8.81222e+04 1.29153e+06 2.96559e+02 -6.25748e+01 Constr. rmsd 3.03096e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36299999 vol min/aver 0.353! load imb.: force 11.5% pme mesh/force 1.087 Step Time 36300000 72600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53597e+03 2.42591e+04 1.79655e+04 1.64195e+02 3.42517e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59689e+04 -2.90144e+03 -2.58018e+05 6.46112e+02 -1.43955e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52320e+04 -8.87227e+04 1.29157e+06 2.95633e+02 -3.19438e+02 Constr. rmsd 3.01524e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36300999 vol min/aver 0.346! load imb.: force 10.1% pme mesh/force 1.054 Step Time 36301000 72602.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43993e+03 2.42388e+04 1.79704e+04 1.88061e+02 3.51953e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62288e+04 -3.08182e+03 -2.58721e+05 6.36510e+02 -1.44581e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52996e+04 -8.92815e+04 1.29165e+06 2.95995e+02 -3.03253e+02 Constr. rmsd 3.09345e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36301999 vol min/aver 0.340! load imb.: force 8.6% pme mesh/force 1.120 Step Time 36302000 72604.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59836e+03 2.43845e+04 1.79021e+04 1.76048e+02 3.30895e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58509e+04 -1.86299e+03 -2.59173e+05 6.12370e+02 -1.44203e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54205e+04 -8.87823e+04 1.29158e+06 2.96642e+02 -2.81098e+02 Constr. rmsd 3.05927e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36302999 vol min/aver 0.340! load imb.: force 10.4% pme mesh/force 1.054 Step Time 36303000 72606.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38281e+03 2.43284e+04 1.78051e+04 1.67829e+02 3.42000e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61200e+04 -2.81436e+03 -2.58480e+05 5.99419e+02 -1.44471e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51690e+04 -8.93019e+04 1.29148e+06 2.95296e+02 -8.06529e+02 Constr. rmsd 3.03164e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36303999 vol min/aver 0.344! load imb.: force 11.5% pme mesh/force 1.151 Step Time 36304000 72608.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55028e+03 2.44017e+04 1.78895e+04 1.83059e+02 3.37214e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60389e+04 -2.24902e+03 -2.58919e+05 6.05315e+02 -1.44127e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54609e+04 -8.86659e+04 1.29152e+06 2.96859e+02 -3.76055e+02 Constr. rmsd 2.93391e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36304999 vol min/aver 0.331! load imb.: force 12.8% pme mesh/force 1.095 Step Time 36305000 72610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55952e+03 2.44810e+04 1.78866e+04 1.95169e+02 3.41009e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58231e+04 -3.03306e+03 -2.58069e+05 6.15759e+02 -1.44131e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47588e+04 -8.93720e+04 1.29174e+06 2.93100e+02 -2.37587e+02 Constr. rmsd 2.96232e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36305999 vol min/aver 0.316! load imb.: force 11.4% pme mesh/force 1.105 Step Time 36306000 72612.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57131e+03 2.43831e+04 1.80278e+04 2.48433e+02 3.39606e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60669e+04 -2.70143e+03 -2.58630e+05 6.33003e+02 -1.44005e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52556e+04 -8.87495e+04 1.29166e+06 2.95760e+02 -1.62504e+02 Constr. rmsd 2.91024e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36306999 vol min/aver 0.296! load imb.: force 14.3% pme mesh/force 1.096 Step Time 36307000 72614.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69039e+03 2.41258e+04 1.79410e+04 1.83865e+02 3.45493e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59393e+04 -2.59742e+03 -2.59214e+05 6.58760e+02 -1.44818e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51185e+04 -8.96992e+04 1.29165e+06 2.95026e+02 -3.26813e+02 Constr. rmsd 3.03357e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36307999 vol min/aver 0.275! load imb.: force 12.2% pme mesh/force 1.090 Step Time 36308000 72616.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43022e+03 2.50185e+04 1.80433e+04 1.81934e+02 3.36445e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57902e+04 -2.19104e+03 -2.58811e+05 6.01031e+02 -1.43572e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46457e+04 -8.89262e+04 1.29181e+06 2.92495e+02 -2.05094e+02 Constr. rmsd 2.90739e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36308999 vol min/aver 0.298! load imb.: force 15.1% pme mesh/force 1.077 Step Time 36309000 72618.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46488e+03 2.45691e+04 1.81543e+04 1.58712e+02 3.44885e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58230e+04 -2.14582e+03 -2.58371e+05 5.93175e+02 -1.43305e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59446e+04 -8.73607e+04 1.29184e+06 2.99448e+02 1.09764e+02 Constr. rmsd 3.08545e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36309999 vol min/aver 0.333! load imb.: force 8.5% pme mesh/force 1.096 Step Time 36310000 72620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50240e+03 2.42014e+04 1.79863e+04 1.76488e+02 3.51023e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59903e+04 -2.09125e+03 -2.58935e+05 6.05114e+02 -1.44054e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52280e+04 -8.88263e+04 1.29190e+06 2.95612e+02 6.51927e+00 Constr. rmsd 2.90591e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36310999 vol min/aver 0.330! load imb.: force 10.0% pme mesh/force 1.106 Step Time 36311000 72622.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49258e+03 2.41277e+04 1.80061e+04 1.88521e+02 3.50144e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60158e+04 -2.70809e+03 -2.58334e+05 6.71363e+02 -1.44038e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47930e+04 -8.92453e+04 1.29189e+06 2.93284e+02 -6.60218e+01 Constr. rmsd 2.87384e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36311999 vol min/aver 0.343! load imb.: force 10.8% pme mesh/force 1.101 Step Time 36312000 72624.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53731e+03 2.41110e+04 1.78446e+04 2.14904e+02 3.45496e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60019e+04 -2.20871e+03 -2.59092e+05 6.36811e+02 -1.44499e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50452e+04 -8.94538e+04 1.29182e+06 2.94633e+02 -5.62288e+02 Constr. rmsd 2.99633e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36312999 vol min/aver 0.336! load imb.: force 12.0% pme mesh/force 1.119 Step Time 36313000 72626.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49666e+03 2.43425e+04 1.77633e+04 2.17202e+02 3.37975e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60691e+04 -2.10627e+03 -2.59554e+05 6.09036e+02 -1.44783e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53692e+04 -8.94135e+04 1.29188e+06 2.96368e+02 -5.51498e+02 Constr. rmsd 3.00464e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 36313999 vol min/aver 0.343! load imb.: force 11.7% pme mesh/force 1.097 Step Time 36314000 72628.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40533e+03 2.42193e+04 1.79805e+04 1.98459e+02 3.44201e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59304e+04 -2.15431e+03 -2.59270e+05 6.51942e+02 -1.44596e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49408e+04 -8.96555e+04 1.29207e+06 2.94075e+02 -9.02090e+00 Constr. rmsd 3.00886e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36314999 vol min/aver 0.335! load imb.: force 12.3% pme mesh/force 1.130 Step Time 36315000 72630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44901e+03 2.43656e+04 1.77945e+04 2.18492e+02 3.43614e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60938e+04 -1.77657e+03 -2.60022e+05 5.78953e+02 -1.44862e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47140e+04 -9.01482e+04 1.29218e+06 2.92861e+02 1.72508e+02 Constr. rmsd 2.89995e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36315999 vol min/aver 0.325! load imb.: force 10.8% pme mesh/force 1.071 Step Time 36316000 72632.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45560e+03 2.41013e+04 1.78636e+04 1.77190e+02 3.33552e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62076e+04 -1.68396e+03 -2.60080e+05 6.22500e+02 -1.45000e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52036e+04 -8.97965e+04 1.29219e+06 2.95482e+02 -1.82315e+02 Constr. rmsd 3.10312e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36316999 vol min/aver 0.309! load imb.: force 11.3% pme mesh/force 1.096 Step Time 36317000 72634.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46140e+03 2.43626e+04 1.78718e+04 1.85338e+02 3.29415e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62068e+04 -2.47600e+03 -2.59310e+05 6.56292e+02 -1.44748e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50312e+04 -8.97167e+04 1.29229e+06 2.94559e+02 1.42400e+02 Constr. rmsd 3.09078e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36317999 vol min/aver 0.328! load imb.: force 15.6% pme mesh/force 1.076 Step Time 36318000 72636.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37880e+03 2.46059e+04 1.79021e+04 1.68283e+02 3.37303e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61362e+04 -2.72534e+03 -2.58847e+05 6.67814e+02 -1.44340e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53281e+04 -8.90120e+04 1.29242e+06 2.96148e+02 -1.17704e+02 Constr. rmsd 3.01555e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36318999 vol min/aver 0.325! load imb.: force 11.1% pme mesh/force 1.067 Step Time 36319000 72638.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51189e+03 2.41096e+04 1.80761e+04 1.85640e+02 3.48430e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58817e+04 -2.54410e+03 -2.59141e+05 6.17493e+02 -1.44818e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59794e+04 -8.88386e+04 1.29249e+06 2.99634e+02 2.92606e+02 Constr. rmsd 3.11437e-06 DD step 36319999 vol min/aver 0.326 load imb.: force 11.6% pme mesh/force 1.075 Step Time 36320000 72640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52101e+03 2.45303e+04 1.81870e+04 2.13159e+02 3.46428e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60671e+04 -2.49619e+03 -2.58049e+05 6.10666e+02 -1.42951e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58288e+04 -8.71223e+04 1.29248e+06 2.98828e+02 1.20176e+02 Constr. rmsd 3.06211e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36320999 vol min/aver 0.352! load imb.: force 12.0% pme mesh/force 1.128 Step Time 36321000 72642.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48268e+03 2.45076e+04 1.78197e+04 1.81301e+02 3.50344e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60956e+04 -2.23084e+03 -2.58535e+05 6.21946e+02 -1.43553e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52963e+04 -8.82569e+04 1.29245e+06 2.95978e+02 3.83840e+02 Constr. rmsd 3.05449e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36321999 vol min/aver 0.350! load imb.: force 10.0% pme mesh/force 1.148 Step Time 36322000 72644.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67013e+03 2.47838e+04 1.77793e+04 2.10466e+02 3.37082e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60938e+04 -2.52654e+03 -2.58505e+05 6.22705e+02 -1.43501e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51206e+04 -8.83804e+04 1.29245e+06 2.95037e+02 4.93826e+01 Constr. rmsd 2.88927e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36322999 vol min/aver 0.336! load imb.: force 9.5% pme mesh/force 1.109 Step Time 36323000 72646.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47802e+03 2.45048e+04 1.80786e+04 1.78354e+02 3.48227e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59076e+04 -2.78913e+03 -2.58226e+05 6.47349e+02 -1.43738e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56386e+04 -8.80990e+04 1.29249e+06 2.97810e+02 -1.17352e+02 Constr. rmsd 3.11674e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36323999 vol min/aver 0.349! load imb.: force 11.7% pme mesh/force 1.113 Step Time 36324000 72648.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25286e+03 2.43779e+04 1.78539e+04 1.76551e+02 3.39797e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58981e+04 -2.16435e+03 -2.58569e+05 6.19421e+02 -1.44156e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53789e+04 -8.87772e+04 1.29236e+06 2.96420e+02 1.56479e+02 Constr. rmsd 3.17315e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 36324999 vol min/aver 0.345! load imb.: force 9.3% pme mesh/force 1.107 Step Time 36325000 72650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46868e+03 2.43309e+04 1.80522e+04 1.84763e+02 3.42904e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58126e+04 -2.51600e+03 -2.58964e+05 6.56598e+02 -1.44545e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47598e+04 -8.97856e+04 1.29249e+06 2.93106e+02 -4.44134e+01 Constr. rmsd 2.99796e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 36325999 vol min/aver 0.352! load imb.: force 10.7% pme mesh/force 1.098 Step Time 36326000 72652.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44116e+03 2.39304e+04 1.78739e+04 1.98948e+02 3.47608e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59039e+04 -1.82198e+03 -2.59879e+05 6.62622e+02 -1.45214e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51687e+04 -9.00453e+04 1.29254e+06 2.95295e+02 5.53699e+02 Constr. rmsd 3.27064e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36326999 vol min/aver 0.360! load imb.: force 9.8% pme mesh/force 1.120 Step Time 36327000 72654.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48036e+03 2.47599e+04 1.78946e+04 1.88748e+02 3.46466e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59427e+04 -2.65413e+03 -2.58861e+05 5.92543e+02 -1.44192e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52706e+04 -8.89212e+04 1.29268e+06 2.95840e+02 6.24211e+01 Constr. rmsd 3.11462e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36327999 vol min/aver 0.333! load imb.: force 12.9% pme mesh/force 1.061 Step Time 36328000 72656.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49419e+03 2.41412e+04 1.77970e+04 1.91147e+02 3.34760e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61111e+04 -2.29119e+03 -2.59938e+05 6.47322e+02 -1.45500e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43614e+04 -9.11381e+04 1.29268e+06 2.90974e+02 -2.64073e+02 Constr. rmsd 2.90997e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36328999 vol min/aver 0.346! load imb.: force 9.2% pme mesh/force 1.090 Step Time 36329000 72658.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54457e+03 2.40853e+04 1.79368e+04 1.89452e+02 3.32023e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58694e+04 -2.70032e+03 -2.59043e+05 6.11885e+02 -1.45186e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47707e+04 -9.04150e+04 1.29264e+06 2.93165e+02 -6.89760e+00 Constr. rmsd 2.95692e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36329999 vol min/aver 0.353! load imb.: force 9.3% pme mesh/force 1.109 Step Time 36330000 72660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49796e+03 2.40816e+04 1.80576e+04 2.09333e+02 3.49101e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59363e+04 -1.91774e+03 -2.59564e+05 6.35669e+02 -1.44572e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48566e+04 -8.97154e+04 1.29272e+06 2.93624e+02 9.98116e+01 Constr. rmsd 2.92412e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36330999 vol min/aver 0.341! load imb.: force 10.7% pme mesh/force 1.083 Step Time 36331000 72662.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56168e+03 2.46128e+04 1.77927e+04 1.86558e+02 3.53603e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61102e+04 -2.31265e+03 -2.59263e+05 6.47374e+02 -1.44128e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53337e+04 -8.87942e+04 1.29297e+06 2.96177e+02 -6.82078e+01 Constr. rmsd 2.99107e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36331999 vol min/aver 0.317! load imb.: force 17.0% pme mesh/force 1.099 Step Time 36332000 72664.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37088e+03 2.41679e+04 1.80004e+04 2.07737e+02 3.53932e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60472e+04 -2.38909e+03 -2.59375e+05 6.00536e+02 -1.44830e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60305e+04 -8.87998e+04 1.29300e+06 2.99907e+02 3.45718e+02 Constr. rmsd 3.03528e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36332999 vol min/aver 0.343! load imb.: force 14.6% pme mesh/force 1.048 Step Time 36333000 72666.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43794e+03 2.47137e+04 1.79809e+04 2.23455e+02 3.38230e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58156e+04 -2.34876e+03 -2.59016e+05 6.74254e+02 -1.44136e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59527e+04 -8.81838e+04 1.29306e+06 2.99491e+02 -1.85964e+02 Constr. rmsd 3.03375e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36333999 vol min/aver 0.349! load imb.: force 9.3% pme mesh/force 1.116 Step Time 36334000 72668.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47314e+03 2.44090e+04 1.79904e+04 1.94055e+02 3.43610e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60371e+04 -2.37200e+03 -2.58717e+05 6.18439e+02 -1.43931e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53977e+04 -8.85332e+04 1.29299e+06 2.96520e+02 -6.08292e+01 Constr. rmsd 2.99442e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36334999 vol min/aver 0.340! load imb.: force 9.7% pme mesh/force 1.109 Step Time 36335000 72670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58736e+03 2.44121e+04 1.79423e+04 1.80139e+02 3.46860e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58884e+04 -2.32911e+03 -2.59069e+05 6.33371e+02 -1.44286e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54518e+04 -8.88338e+04 1.29304e+06 2.96810e+02 2.79764e+02 Constr. rmsd 2.99862e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36335999 vol min/aver 0.347! load imb.: force 12.7% pme mesh/force 1.079 Step Time 36336000 72672.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45105e+03 2.43875e+04 1.79298e+04 1.75415e+02 3.36845e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60784e+04 -2.53942e+03 -2.58932e+05 6.04825e+02 -1.44476e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54410e+04 -8.90350e+04 1.29309e+06 2.96752e+02 -4.63384e+02 Constr. rmsd 3.02271e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36336999 vol min/aver 0.356! load imb.: force 9.2% pme mesh/force 1.144 Step Time 36337000 72674.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50694e+03 2.41279e+04 1.78784e+04 2.18061e+02 3.45709e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59836e+04 -2.48333e+03 -2.59440e+05 6.17987e+02 -1.45134e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47749e+04 -9.03587e+04 1.29314e+06 2.93187e+02 -1.07455e+02 Constr. rmsd 3.05028e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36337999 vol min/aver 0.343! load imb.: force 9.8% pme mesh/force 1.116 Step Time 36338000 72676.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38571e+03 2.41699e+04 1.78948e+04 2.09545e+02 3.48102e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60336e+04 -1.60059e+03 -2.60315e+05 6.22381e+02 -1.45119e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47263e+04 -9.03927e+04 1.29316e+06 2.92926e+02 4.96024e+02 Constr. rmsd 2.95915e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36338999 vol min/aver 0.344! load imb.: force 11.3% pme mesh/force 1.135 Step Time 36339000 72678.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46756e+03 2.43302e+04 1.79362e+04 1.77809e+02 3.44328e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59863e+04 -2.14372e+03 -2.59752e+05 6.02325e+02 -1.44952e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55719e+04 -8.93799e+04 1.29326e+06 2.97453e+02 -9.41920e+01 Constr. rmsd 2.95942e-06 DD step 36339999 vol min/aver 0.348 load imb.: force 10.7% pme mesh/force 1.116 Step Time 36340000 72680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53063e+03 2.42526e+04 1.77964e+04 1.75814e+02 3.47180e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57934e+04 -2.07248e+03 -2.59077e+05 6.22144e+02 -1.44507e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59880e+04 -8.85190e+04 1.29315e+06 2.99680e+02 1.78669e+02 Constr. rmsd 3.10796e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36340999 vol min/aver 0.346! load imb.: force 11.1% pme mesh/force 1.127 Step Time 36341000 72682.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46699e+03 2.43172e+04 1.79224e+04 1.80469e+02 3.47557e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59059e+04 -2.37382e+03 -2.58808e+05 6.13675e+02 -1.44300e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52163e+04 -8.90836e+04 1.29318e+06 2.95550e+02 -3.51034e+01 Constr. rmsd 3.02843e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36341999 vol min/aver 0.352! load imb.: force 8.0% pme mesh/force 1.083 Step Time 36342000 72684.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33521e+03 2.43901e+04 1.78936e+04 1.85854e+02 3.36835e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58655e+04 -2.43211e+03 -2.59019e+05 5.97829e+02 -1.44814e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52451e+04 -8.95692e+04 1.29318e+06 2.95704e+02 -9.50031e+01 Constr. rmsd 2.93759e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36342999 vol min/aver 0.359! load imb.: force 10.6% pme mesh/force 1.089 Step Time 36343000 72686.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41109e+03 2.42782e+04 1.79950e+04 1.60770e+02 3.41438e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58444e+04 -2.48052e+03 -2.58757e+05 6.04255e+02 -1.44529e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49216e+04 -8.96077e+04 1.29312e+06 2.93972e+02 -2.53652e+02 Constr. rmsd 3.01649e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36343999 vol min/aver 0.345! load imb.: force 9.0% pme mesh/force 1.082 Step Time 36344000 72688.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44864e+03 2.45138e+04 1.79265e+04 1.82336e+02 3.26657e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57343e+04 -2.79995e+03 -2.58938e+05 6.17765e+02 -1.45048e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42158e+04 -9.08325e+04 1.29317e+06 2.90194e+02 -8.40033e+02 Constr. rmsd 3.05697e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36344999 vol min/aver 0.342! load imb.: force 12.3% pme mesh/force 1.061 Step Time 36345000 72690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49263e+03 2.40437e+04 1.79688e+04 1.83070e+02 3.38014e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59738e+04 -1.83234e+03 -2.59683e+05 6.10871e+02 -1.44862e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56794e+04 -8.91830e+04 1.29319e+06 2.98028e+02 -2.40164e+02 Constr. rmsd 3.04076e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36345999 vol min/aver 0.356! load imb.: force 10.5% pme mesh/force 1.050 Step Time 36346000 72692.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37836e+03 2.38728e+04 1.80171e+04 1.83549e+02 3.53806e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59832e+04 -2.40157e+03 -2.59104e+05 6.38379e+02 -1.44894e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48641e+04 -9.00301e+04 1.29322e+06 2.93664e+02 -1.41019e+01 Constr. rmsd 3.00921e-06 DD step 36346999 vol min/aver 0.369 load imb.: force 8.5% pme mesh/force 1.128 Step Time 36347000 72694.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36901e+03 2.42910e+04 1.79796e+04 1.96862e+02 3.39012e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58239e+04 -2.18110e+03 -2.59997e+05 6.31705e+02 -1.45496e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49817e+04 -9.05143e+04 1.29333e+06 2.94294e+02 -8.30977e+01 Constr. rmsd 2.87366e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36347999 vol min/aver 0.352! load imb.: force 13.3% pme mesh/force 1.114 Step Time 36348000 72696.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50325e+03 2.40567e+04 1.81454e+04 1.88446e+02 3.37366e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57904e+04 -2.52474e+03 -2.58082e+05 6.20761e+02 -1.43929e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48102e+04 -8.91184e+04 1.29334e+06 2.93376e+02 -4.31570e+02 Constr. rmsd 2.89366e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36348999 vol min/aver 0.351! load imb.: force 11.9% pme mesh/force 1.050 Step Time 36349000 72698.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22669e+03 2.43349e+04 1.81245e+04 1.55464e+02 3.57942e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61011e+04 -2.49113e+03 -2.58703e+05 6.15064e+02 -1.44057e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57947e+04 -8.82628e+04 1.29341e+06 2.98645e+02 5.67092e+02 Constr. rmsd 3.17938e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36349999 vol min/aver 0.328! load imb.: force 8.7% pme mesh/force 1.098 Step Time 36350000 72700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61178e+03 2.42937e+04 1.79370e+04 1.65089e+02 3.44301e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59390e+04 -2.16489e+03 -2.59217e+05 6.57760e+02 -1.44334e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49661e+04 -8.93683e+04 1.29349e+06 2.94210e+02 -1.14204e+02 Constr. rmsd 3.02578e-06 DD step 36350999 vol min/aver 0.330 load imb.: force 15.2% pme mesh/force 1.063 Step Time 36351000 72702.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58872e+03 2.46689e+04 1.80121e+04 1.37723e+02 3.36627e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57377e+04 -2.30184e+03 -2.58794e+05 6.31246e+02 -1.43953e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57325e+04 -8.82206e+04 1.29368e+06 2.98312e+02 -1.39042e+01 Constr. rmsd 3.06031e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36351999 vol min/aver 0.355! load imb.: force 9.7% pme mesh/force 1.108 Step Time 36352000 72704.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53017e+03 2.43896e+04 1.80859e+04 2.08834e+02 3.55479e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59740e+04 -1.81363e+03 -2.59199e+05 6.42561e+02 -1.43627e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58563e+04 -8.77709e+04 1.29352e+06 2.98975e+02 4.23289e+02 Constr. rmsd 2.92988e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36352999 vol min/aver 0.348! load imb.: force 9.3% pme mesh/force 1.084 Step Time 36353000 72706.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56299e+03 2.37929e+04 1.80555e+04 1.53538e+02 3.57642e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58429e+04 -1.74016e+03 -2.59118e+05 6.72063e+02 -1.44202e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53030e+04 -8.88988e+04 1.29353e+06 2.96014e+02 4.18980e+02 Constr. rmsd 3.00910e-06 DD step 36353999 vol min/aver 0.327 load imb.: force 11.9% pme mesh/force 1.066 Step Time 36354000 72708.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55782e+03 2.38285e+04 1.81181e+04 2.13642e+02 3.46402e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58243e+04 -1.50757e+03 -2.59609e+05 6.00567e+02 -1.44509e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48950e+04 -8.96142e+04 1.29351e+06 2.93830e+02 1.70338e+02 Constr. rmsd 3.03163e-06 DD step 36354999 vol min/aver 0.338 load imb.: force 9.3% pme mesh/force 1.079 Step Time 36355000 72710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60315e+03 2.44968e+04 1.80376e+04 1.57339e+02 3.32205e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57560e+04 -2.06627e+03 -2.59250e+05 6.27868e+02 -1.44316e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48640e+04 -8.94515e+04 1.29361e+06 2.93664e+02 -6.30242e+02 Constr. rmsd 2.87536e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36355999 vol min/aver 0.351! load imb.: force 10.1% pme mesh/force 1.100 Step Time 36356000 72712.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33097e+03 2.42160e+04 1.80305e+04 1.93821e+02 3.56548e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58968e+04 -1.40850e+03 -2.60339e+05 6.76915e+02 -1.44837e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60648e+04 -8.87726e+04 1.29374e+06 3.00091e+02 6.73725e+02 Constr. rmsd 2.99788e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36356999 vol min/aver 0.349! load imb.: force 7.9% pme mesh/force 1.092 Step Time 36357000 72714.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40928e+03 2.44416e+04 1.81191e+04 1.94600e+02 3.47982e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60951e+04 -2.27568e+03 -2.59175e+05 5.99257e+02 -1.44112e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50918e+04 -8.90201e+04 1.29367e+06 2.94883e+02 -1.54336e+02 Constr. rmsd 2.99629e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36357999 vol min/aver 0.345! load imb.: force 12.7% pme mesh/force 1.092 Step Time 36358000 72716.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.83206e+03 2.47341e+04 1.80515e+04 1.90601e+02 3.42688e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59085e+04 -2.04866e+03 -2.58108e+05 6.06613e+02 -1.42406e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60891e+04 -8.63169e+04 1.29388e+06 3.00221e+02 5.33263e+01 Constr. rmsd 3.00568e-06 DD step 36358999 vol min/aver 0.339 load imb.: force 10.6% pme mesh/force 1.102 Step Time 36359000 72718.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49916e+03 2.47342e+04 1.80025e+04 2.08885e+02 3.62968e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59304e+04 -1.77991e+03 -2.58936e+05 5.96343e+02 -1.43115e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62189e+04 -8.68959e+04 1.29402e+06 3.00916e+02 4.16109e+02 Constr. rmsd 2.96515e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36359999 vol min/aver 0.340! load imb.: force 10.8% pme mesh/force 1.095 Step Time 36360000 72720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51401e+03 2.45212e+04 1.80844e+04 1.82483e+02 3.50853e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57566e+04 -2.43253e+03 -2.57665e+05 6.67682e+02 -1.42862e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53354e+04 -8.75269e+04 1.29394e+06 2.96187e+02 2.54697e+02 Constr. rmsd 3.02155e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 36360999 vol min/aver 0.329! load imb.: force 10.0% pme mesh/force 1.081 Step Time 36361000 72722.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56831e+03 2.47070e+04 1.80661e+04 1.75194e+02 3.40663e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57711e+04 -2.93515e+03 -2.57005e+05 6.13794e+02 -1.42632e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55875e+04 -8.70444e+04 1.29397e+06 2.97536e+02 -9.89706e+01 Constr. rmsd 3.03140e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36361999 vol min/aver 0.336! load imb.: force 10.8% pme mesh/force 1.084 Step Time 36362000 72724.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53016e+03 2.47213e+04 1.79968e+04 1.98069e+02 3.43271e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58510e+04 -2.07381e+03 -2.59001e+05 6.42021e+02 -1.43703e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54637e+04 -8.82392e+04 1.29397e+06 2.96874e+02 2.53627e+02 Constr. rmsd 2.95966e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36362999 vol min/aver 0.326! load imb.: force 11.7% pme mesh/force 1.052 Step Time 36363000 72726.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47959e+03 2.44118e+04 1.79778e+04 2.63452e+02 3.38775e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56531e+04 -2.14315e+03 -2.58722e+05 6.29925e+02 -1.44062e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50385e+04 -8.90232e+04 1.29414e+06 2.94597e+02 -9.55455e+01 Constr. rmsd 3.07348e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36363999 vol min/aver 0.303! load imb.: force 12.3% pme mesh/force 1.081 Step Time 36364000 72728.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52959e+03 2.42609e+04 1.79664e+04 2.15187e+02 3.47874e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59161e+04 -2.48707e+03 -2.58963e+05 6.43462e+02 -1.44440e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55210e+04 -8.89186e+04 1.29407e+06 2.97180e+02 6.74843e+01 Constr. rmsd 3.01083e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36364999 vol min/aver 0.294! load imb.: force 10.4% pme mesh/force 1.085 Step Time 36365000 72730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63531e+03 2.44232e+04 1.80285e+04 2.10535e+02 3.38287e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58295e+04 -1.99579e+03 -2.59911e+05 6.12891e+02 -1.44784e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57703e+04 -8.90136e+04 1.29427e+06 2.98515e+02 1.94509e+00 Constr. rmsd 2.96596e-06 DD step 36365999 vol min/aver 0.299 load imb.: force 10.1% pme mesh/force 1.067 Step Time 36366000 72732.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62002e+03 2.40852e+04 1.76962e+04 1.76664e+02 3.38661e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59846e+04 -1.30544e+03 -2.60440e+05 6.24955e+02 -1.45171e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44865e+04 -9.06847e+04 1.29438e+06 2.91643e+02 3.98405e+02 Constr. rmsd 2.97966e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36366999 vol min/aver 0.322! load imb.: force 12.0% pme mesh/force 1.052 Step Time 36367000 72734.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39908e+03 2.43398e+04 1.80304e+04 1.94530e+02 3.45712e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58860e+04 -2.00673e+03 -2.59333e+05 6.22978e+02 -1.44410e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49054e+04 -8.95042e+04 1.29427e+06 2.93885e+02 6.50773e+02 Constr. rmsd 3.01688e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36367999 vol min/aver 0.341! load imb.: force 11.2% pme mesh/force 1.091 Step Time 36368000 72736.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42390e+03 2.43798e+04 1.79368e+04 1.94018e+02 3.45172e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58224e+04 -2.44684e+03 -2.58658e+05 6.19771e+02 -1.44276e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51445e+04 -8.91320e+04 1.29441e+06 2.95165e+02 2.00148e+02 Constr. rmsd 3.05733e-06 DD step 36368999 vol min/aver 0.342 load imb.: force 11.4% pme mesh/force 1.090 Step Time 36369000 72738.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62520e+03 2.45266e+04 1.79225e+04 1.97001e+02 3.43428e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56411e+04 -2.37914e+03 -2.58257e+05 6.68870e+02 -1.43621e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49551e+04 -8.86655e+04 1.29446e+06 2.94151e+02 2.07715e+02 Constr. rmsd 2.91536e-06 DD step 36369999 vol min/aver 0.335 load imb.: force 7.0% pme mesh/force 1.096 Step Time 36370000 72740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42153e+03 2.42729e+04 1.80361e+04 2.35446e+02 3.50173e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57635e+04 -2.41198e+03 -2.59302e+05 5.94347e+02 -1.44888e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44761e+04 -9.04120e+04 1.29455e+06 2.91587e+02 -8.51239e+01 Constr. rmsd 2.99920e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36370999 vol min/aver 0.347! load imb.: force 12.0% pme mesh/force 1.066 Step Time 36371000 72742.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37495e+03 2.42514e+04 1.77980e+04 2.13990e+02 3.51961e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60932e+04 -2.41983e+03 -2.59585e+05 6.48517e+02 -1.45105e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52791e+04 -8.98264e+04 1.29456e+06 2.95886e+02 6.93242e+02 Constr. rmsd 3.08049e-06 DD step 36371999 vol min/aver 0.334 load imb.: force 9.3% pme mesh/force 1.086 Step Time 36372000 72744.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55143e+03 2.41905e+04 1.78853e+04 1.97937e+02 3.45946e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58228e+04 -2.49834e+03 -2.59052e+05 6.42111e+02 -1.44801e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53790e+04 -8.94216e+04 1.29460e+06 2.96420e+02 2.84679e+02 Constr. rmsd 3.12816e-06 DD step 36372999 vol min/aver 0.349 load imb.: force 8.2% pme mesh/force 1.104 Step Time 36373000 72746.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69611e+03 2.46009e+04 1.79835e+04 1.78233e+02 3.32906e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57177e+04 -2.76205e+03 -2.58006e+05 6.11232e+02 -1.43651e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52817e+04 -8.83696e+04 1.29442e+06 2.95899e+02 -4.95426e+02 Constr. rmsd 3.08450e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36373999 vol min/aver 0.350! load imb.: force 11.2% pme mesh/force 1.028 Step Time 36374000 72748.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42964e+03 2.47780e+04 1.79962e+04 1.65017e+02 3.45468e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56021e+04 -2.07842e+03 -2.59355e+05 6.19000e+02 -1.44388e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59743e+04 -8.84141e+04 1.29455e+06 2.99607e+02 -9.38301e+01 Constr. rmsd 2.94214e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36374999 vol min/aver 0.352! load imb.: force 9.8% pme mesh/force 1.075 Step Time 36375000 72750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52080e+03 2.43498e+04 1.80334e+04 2.13380e+02 3.42482e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58791e+04 -2.32520e+03 -2.59409e+05 6.11112e+02 -1.44702e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53472e+04 -8.93550e+04 1.29463e+06 2.96250e+02 1.03353e+02 Constr. rmsd 3.17079e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36375999 vol min/aver 0.349! load imb.: force 9.7% pme mesh/force 1.051 Step Time 36376000 72752.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.76736e+03 2.43488e+04 1.78273e+04 1.92609e+02 3.39483e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57484e+04 -2.09770e+03 -2.59554e+05 6.84001e+02 -1.44688e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54282e+04 -8.92601e+04 1.29462e+06 2.96684e+02 1.92384e+02 Constr. rmsd 3.03532e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36376999 vol min/aver 0.354! load imb.: force 9.9% pme mesh/force 1.094 Step Time 36377000 72754.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62092e+03 2.43078e+04 1.79133e+04 1.97116e+02 3.54539e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60641e+04 -2.31745e+03 -2.58988e+05 6.51005e+02 -1.44006e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54049e+04 -8.86013e+04 1.29456e+06 2.96559e+02 3.15244e+02 Constr. rmsd 3.14694e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36377999 vol min/aver 0.355! load imb.: force 9.2% pme mesh/force 1.060 Step Time 36378000 72756.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46893e+03 2.46332e+04 1.79701e+04 1.91669e+02 3.43657e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56232e+04 -1.89848e+03 -2.59087e+05 6.14363e+02 -1.44048e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48054e+04 -8.92424e+04 1.29470e+06 2.93350e+02 5.99164e+02 Constr. rmsd 2.99472e-06 DD step 36378999 vol min/aver 0.353 load imb.: force 12.3% pme mesh/force 1.087 Step Time 36379000 72758.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38436e+03 2.43407e+04 1.80565e+04 2.11517e+02 3.41549e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56615e+04 -2.88434e+03 -2.58092e+05 6.48220e+02 -1.44258e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54272e+04 -8.88311e+04 1.29460e+06 2.96678e+02 -3.60692e+02 Constr. rmsd 2.94840e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36379999 vol min/aver 0.334! load imb.: force 10.5% pme mesh/force 1.061 Step Time 36380000 72760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53910e+03 2.45495e+04 1.78645e+04 1.85272e+02 3.42469e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57007e+04 -2.28763e+03 -2.59398e+05 6.27781e+02 -1.44794e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45524e+04 -9.02416e+04 1.29470e+06 2.91996e+02 -1.82131e+02 Constr. rmsd 3.11647e-06 DD step 36380999 vol min/aver 0.351 load imb.: force 9.1% pme mesh/force 1.061 Step Time 36381000 72762.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38298e+03 2.45660e+04 1.78912e+04 1.46326e+02 3.46562e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56072e+04 -1.52410e+03 -2.60117e+05 6.22609e+02 -1.44959e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51751e+04 -8.97843e+04 1.29483e+06 2.95329e+02 3.43790e+02 Constr. rmsd 3.02367e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36381999 vol min/aver 0.344! load imb.: force 10.9% pme mesh/force 1.037 Step Time 36382000 72764.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41979e+03 2.45683e+04 1.79183e+04 1.97172e+02 3.49881e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56098e+04 -1.76607e+03 -2.59394e+05 6.21448e+02 -1.44327e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62821e+04 -8.80445e+04 1.29478e+06 3.01254e+02 3.81885e+02 Constr. rmsd 2.96519e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36382999 vol min/aver 0.337! load imb.: force 9.8% pme mesh/force 1.092 Step Time 36383000 72766.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49811e+03 2.41891e+04 1.79354e+04 1.86550e+02 3.39851e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57690e+04 -1.67575e+03 -2.58860e+05 6.25127e+02 -1.43934e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51128e+04 -8.88214e+04 1.29478e+06 2.94996e+02 -7.94909e+01 Constr. rmsd 3.00337e-06 DD step 36383999 vol min/aver 0.333 load imb.: force 12.2% pme mesh/force 1.045 Step Time 36384000 72768.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39896e+03 2.48222e+04 1.78463e+04 2.21227e+02 3.44884e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59119e+04 -2.38763e+03 -2.59022e+05 6.21682e+02 -1.44138e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51051e+04 -8.90333e+04 1.29484e+06 2.94954e+02 1.41853e+02 Constr. rmsd 2.94942e-06 DD step 36384999 vol min/aver 0.355 load imb.: force 9.4% pme mesh/force 1.061 Step Time 36385000 72770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43412e+03 2.42849e+04 1.81106e+04 1.76558e+02 3.41242e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57505e+04 -1.76778e+03 -2.59707e+05 6.36145e+02 -1.44669e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48807e+04 -8.97886e+04 1.29492e+06 2.93753e+02 -8.24737e+01 Constr. rmsd 2.88941e-06 DD step 36385999 vol min/aver 0.337 load imb.: force 16.9% pme mesh/force 1.038 Step Time 36386000 72772.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39136e+03 2.45741e+04 1.81501e+04 1.79858e+02 3.50047e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57164e+04 -2.48258e+03 -2.58925e+05 5.93205e+02 -1.44302e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47449e+04 -8.95569e+04 1.29499e+06 2.93026e+02 1.98321e+02 Constr. rmsd 2.92174e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36386999 vol min/aver 0.347! load imb.: force 9.7% pme mesh/force 1.093 Step Time 36387000 72774.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49170e+03 2.42228e+04 1.79746e+04 1.84903e+02 3.35859e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56847e+04 -1.66307e+03 -2.60211e+05 6.25669e+02 -1.45331e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49275e+04 -9.04037e+04 1.29499e+06 2.94004e+02 2.92564e+02 Constr. rmsd 2.85781e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36387999 vol min/aver 0.335! load imb.: force 11.9% pme mesh/force 1.074 Step Time 36388000 72776.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39454e+03 2.38748e+04 1.78804e+04 1.85507e+02 3.37141e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55909e+04 -1.96934e+03 -2.58960e+05 6.19748e+02 -1.45012e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49065e+04 -9.01053e+04 1.29490e+06 2.93891e+02 -1.63478e+02 Constr. rmsd 2.93913e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36388999 vol min/aver 0.347! load imb.: force 13.6% pme mesh/force 1.043 Step Time 36389000 72778.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44783e+03 2.41518e+04 1.78552e+04 1.90909e+02 3.41077e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56987e+04 -2.63319e+03 -2.59346e+05 6.44675e+02 -1.45580e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53615e+04 -9.02182e+04 1.29504e+06 2.96327e+02 -6.84804e+01 Constr. rmsd 2.93937e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36389999 vol min/aver 0.366! load imb.: force 8.9% pme mesh/force 1.066 Step Time 36390000 72780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23967e+03 2.39571e+04 1.79644e+04 1.75015e+02 3.46109e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57115e+04 -2.16125e+03 -2.59492e+05 6.27345e+02 -1.45517e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46381e+04 -9.08789e+04 1.29505e+06 2.92455e+02 2.67422e+02 Constr. rmsd 2.96064e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36390999 vol min/aver 0.347! load imb.: force 8.8% pme mesh/force 1.103 Step Time 36391000 72782.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57970e+03 2.41208e+04 1.80449e+04 1.72678e+02 3.36065e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55708e+04 -2.48232e+03 -2.58689e+05 6.32142e+02 -1.44690e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45273e+04 -9.01622e+04 1.29507e+06 2.91861e+02 -3.05316e+02 Constr. rmsd 2.96942e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36391999 vol min/aver 0.343! load imb.: force 9.5% pme mesh/force 1.091 Step Time 36392000 72784.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63841e+03 2.40938e+04 1.79299e+04 1.63606e+02 3.45545e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57855e+04 -2.15824e+03 -2.59787e+05 6.51002e+02 -1.45227e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45858e+04 -9.06415e+04 1.29514e+06 2.92174e+02 9.23535e+01 Constr. rmsd 3.03186e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36392999 vol min/aver 0.350! load imb.: force 14.9% pme mesh/force 1.067 Step Time 36393000 72786.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47595e+03 2.47427e+04 1.78729e+04 1.90371e+02 3.44985e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54759e+04 -1.97628e+03 -2.59625e+05 6.27531e+02 -1.44766e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48799e+04 -8.98865e+04 1.29512e+06 2.93749e+02 -8.40424e+01 Constr. rmsd 2.94818e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36393999 vol min/aver 0.339! load imb.: force 11.2% pme mesh/force 1.100 Step Time 36394000 72788.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49317e+03 2.47034e+04 1.80450e+04 1.78917e+02 3.48538e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55823e+04 -2.78987e+03 -2.58370e+05 6.47910e+02 -1.44024e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49750e+04 -8.90488e+04 1.29505e+06 2.94258e+02 2.71874e+01 Constr. rmsd 2.93359e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36394999 vol min/aver 0.348! load imb.: force 10.4% pme mesh/force 1.095 Step Time 36395000 72790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44727e+03 2.44173e+04 1.80358e+04 1.90370e+02 3.27430e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56360e+04 -2.35922e+03 -2.58337e+05 6.14222e+02 -1.44081e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51113e+04 -8.89701e+04 1.29501e+06 2.94987e+02 -5.41113e+01 Constr. rmsd 2.90289e-06 DD step 36395999 vol min/aver 0.343 load imb.: force 8.9% pme mesh/force 1.099 Step Time 36396000 72792.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51784e+03 2.45581e+04 1.82213e+04 1.82947e+02 3.40523e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56964e+04 -2.32116e+03 -2.58653e+05 6.03219e+02 -1.43789e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57355e+04 -8.80537e+04 1.29504e+06 2.98328e+02 -3.84508e+01 Constr. rmsd 2.94625e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36396999 vol min/aver 0.340! load imb.: force 12.8% pme mesh/force 1.066 Step Time 36397000 72794.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60020e+03 2.42775e+04 1.79308e+04 1.69161e+02 3.53201e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58680e+04 -2.08397e+03 -2.58831e+05 5.81883e+02 -1.43955e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50907e+04 -8.88647e+04 1.29528e+06 2.94877e+02 4.00917e+02 Constr. rmsd 3.05188e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36397999 vol min/aver 0.348! load imb.: force 9.7% pme mesh/force 1.092 Step Time 36398000 72796.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47374e+03 2.40607e+04 1.79889e+04 1.59196e+02 3.37712e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57022e+04 -2.25919e+03 -2.59129e+05 6.32708e+02 -1.44994e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54743e+04 -8.95196e+04 1.29536e+06 2.96930e+02 2.98424e+02 Constr. rmsd 2.95263e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36398999 vol min/aver 0.340! load imb.: force 9.7% pme mesh/force 1.057 Step Time 36399000 72798.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36857e+03 2.41591e+04 1.81029e+04 1.56805e+02 3.39862e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57387e+04 -3.21413e+03 -2.57678e+05 6.14934e+02 -1.44352e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46992e+04 -8.96532e+04 1.29529e+06 2.92782e+02 -3.32069e+02 Constr. rmsd 2.88612e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36399999 vol min/aver 0.350! load imb.: force 12.9% pme mesh/force 1.075 Step Time 36400000 72800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32511e+03 2.41158e+04 1.79454e+04 1.55038e+02 3.38557e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59400e+04 -2.27312e+03 -2.58826e+05 6.18582e+02 -1.44614e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49444e+04 -8.96697e+04 1.29532e+06 2.94094e+02 -2.27165e+02 Constr. rmsd 2.97907e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36400999 vol min/aver 0.344! load imb.: force 12.8% pme mesh/force 1.046 Step Time 36401000 72802.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53190e+03 2.37953e+04 1.79103e+04 1.70957e+02 3.41418e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59961e+04 -1.93282e+03 -2.60057e+05 6.43710e+02 -1.45528e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48767e+04 -9.06510e+04 1.29529e+06 2.93732e+02 -3.37728e+01 Constr. rmsd 2.87111e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36401999 vol min/aver 0.357! load imb.: force 10.7% pme mesh/force 1.081 Step Time 36402000 72804.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58651e+03 2.39578e+04 1.80669e+04 1.91562e+02 3.44470e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60858e+04 -2.75024e+03 -2.58590e+05 6.13881e+02 -1.44393e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48919e+04 -8.95015e+04 1.29545e+06 2.93813e+02 -2.51209e+02 Constr. rmsd 2.94702e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36402999 vol min/aver 0.329! load imb.: force 11.6% pme mesh/force 1.086 Step Time 36403000 72806.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34152e+03 2.43122e+04 1.81530e+04 1.90127e+02 3.48081e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59893e+04 -2.71501e+03 -2.58557e+05 6.32747e+02 -1.44172e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55203e+04 -8.86518e+04 1.29546e+06 2.97176e+02 1.23844e+01 Constr. rmsd 2.90949e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36403999 vol min/aver 0.334! load imb.: force 10.3% pme mesh/force 1.082 Step Time 36404000 72808.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60544e+03 2.42404e+04 1.82131e+04 1.99930e+02 3.43337e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58378e+04 -2.26845e+03 -2.59054e+05 5.85064e+02 -1.44207e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58594e+04 -8.83475e+04 1.29560e+06 2.98992e+02 3.49067e+02 Constr. rmsd 3.01215e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36404999 vol min/aver 0.356! load imb.: force 11.1% pme mesh/force 1.076 Step Time 36405000 72810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68476e+03 2.44327e+04 1.81113e+04 2.01820e+02 3.49206e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60176e+04 -2.30215e+03 -2.59670e+05 6.17308e+02 -1.44415e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59174e+04 -8.84972e+04 1.29571e+06 2.99302e+02 1.84340e+02 Constr. rmsd 2.94881e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36405999 vol min/aver 0.346! load imb.: force 13.4% pme mesh/force 1.106 Step Time 36406000 72812.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39133e+03 2.43931e+04 1.79402e+04 1.66657e+02 3.47229e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57445e+04 -2.54344e+03 -2.58288e+05 5.97252e+02 -1.44127e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53326e+04 -8.87939e+04 1.29563e+06 2.96172e+02 4.50087e+02 Constr. rmsd 2.88082e-06 DD step 36406999 vol min/aver 0.333 load imb.: force 8.6% pme mesh/force 1.104 Step Time 36407000 72814.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67880e+03 2.43781e+04 1.79479e+04 1.89608e+02 3.40196e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56826e+04 -2.84750e+03 -2.57882e+05 6.24495e+02 -1.43826e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59973e+04 -8.78291e+04 1.29552e+06 2.99730e+02 -1.16253e+01 Constr. rmsd 2.99246e-06 DD step 36407999 vol min/aver 0.312 load imb.: force 10.2% pme mesh/force 1.065 Step Time 36408000 72816.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49316e+03 2.43360e+04 1.79364e+04 1.97823e+02 3.48495e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58570e+04 -2.90829e+03 -2.57793e+05 6.18027e+02 -1.43778e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56489e+04 -8.81291e+04 1.29561e+06 2.97865e+02 -1.67353e+02 Constr. rmsd 2.99083e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 36408999 vol min/aver 0.324! load imb.: force 8.7% pme mesh/force 1.141 Step Time 36409000 72818.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30942e+03 2.43551e+04 1.80285e+04 1.67548e+02 3.42351e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57233e+04 -2.17251e+03 -2.58937e+05 6.02860e+02 -1.44500e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51370e+04 -8.93627e+04 1.29556e+06 2.95125e+02 -1.31744e+02 Constr. rmsd 2.95995e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36409999 vol min/aver 0.339! load imb.: force 11.3% pme mesh/force 1.049 Step Time 36410000 72820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49852e+03 2.43260e+04 1.79527e+04 2.00837e+02 3.27004e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56645e+04 -2.08217e+03 -2.59118e+05 5.88901e+02 -1.44698e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47703e+04 -8.99280e+04 1.29563e+06 2.93162e+02 5.12772e+00 Constr. rmsd 2.86166e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36410999 vol min/aver 0.341! load imb.: force 12.7% pme mesh/force 1.134 Step Time 36411000 72822.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55231e+03 2.45967e+04 1.79531e+04 1.40528e+02 3.40582e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59462e+04 -1.82082e+03 -2.59048e+05 6.13245e+02 -1.43660e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55545e+04 -8.81059e+04 1.29576e+06 2.97360e+02 6.90756e+02 Constr. rmsd 2.93493e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36411999 vol min/aver 0.340! load imb.: force 12.0% pme mesh/force 1.085 Step Time 36412000 72824.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68901e+03 2.40115e+04 1.80571e+04 1.71277e+02 3.49474e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61496e+04 -2.92733e+03 -2.58249e+05 6.16771e+02 -1.43987e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56205e+04 -8.83661e+04 1.29581e+06 2.97713e+02 -2.80162e+02 Constr. rmsd 2.92086e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 36412999 vol min/aver 0.341! load imb.: force 9.6% pme mesh/force 1.096 Step Time 36413000 72826.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57478e+03 2.41073e+04 1.80274e+04 1.68453e+02 3.45282e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59550e+04 -2.31527e+03 -2.58893e+05 5.66313e+02 -1.44356e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49059e+04 -8.94501e+04 1.29576e+06 2.93888e+02 -3.96499e+02 Constr. rmsd 2.93698e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36413999 vol min/aver 0.342! load imb.: force 10.0% pme mesh/force 1.091 Step Time 36414000 72828.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50689e+03 2.46626e+04 1.81097e+04 2.03071e+02 3.38237e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58738e+04 -2.64546e+03 -2.58280e+05 6.20004e+02 -1.43567e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46222e+04 -8.89445e+04 1.29582e+06 2.92370e+02 -1.40998e+02 Constr. rmsd 2.94477e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36414999 vol min/aver 0.347! load imb.: force 9.2% pme mesh/force 1.087 Step Time 36415000 72830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51746e+03 2.41349e+04 1.80093e+04 1.93122e+02 3.49453e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59474e+04 -2.59399e+03 -2.57814e+05 6.18793e+02 -1.43492e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51462e+04 -8.83458e+04 1.29574e+06 2.95174e+02 3.06361e+02 Constr. rmsd 3.01842e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36415999 vol min/aver 0.322! load imb.: force 10.6% pme mesh/force 1.128 Step Time 36416000 72832.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46338e+03 2.42237e+04 1.79255e+04 1.79976e+02 3.41339e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58195e+04 -2.12554e+03 -2.58634e+05 6.12407e+02 -1.44122e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59691e+04 -8.81525e+04 1.29583e+06 2.99579e+02 2.34411e+02 Constr. rmsd 2.99548e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36416999 vol min/aver 0.319! load imb.: force 9.0% pme mesh/force 1.085 Step Time 36417000 72834.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49030e+03 2.40935e+04 1.80369e+04 1.70834e+02 3.42881e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59687e+04 -1.79523e+03 -2.59812e+05 6.16603e+02 -1.44801e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50065e+04 -8.97949e+04 1.29595e+06 2.94426e+02 1.03134e+02 Constr. rmsd 2.96991e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36417999 vol min/aver 0.333! load imb.: force 10.6% pme mesh/force 1.110 Step Time 36418000 72836.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33519e+03 2.45962e+04 1.79607e+04 1.95638e+02 3.45412e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59457e+04 -2.54927e+03 -2.58818e+05 6.17358e+02 -1.44262e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52221e+04 -8.90400e+04 1.29604e+06 2.95580e+02 -1.42490e+02 Constr. rmsd 2.92301e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36418999 vol min/aver 0.335! load imb.: force 9.3% pme mesh/force 1.118 Step Time 36419000 72838.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44603e+03 2.42835e+04 1.80131e+04 2.04148e+02 3.46651e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60963e+04 -3.02118e+03 -2.58405e+05 6.31085e+02 -1.44286e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51301e+04 -8.91554e+04 1.29609e+06 2.95088e+02 -8.04947e+01 Constr. rmsd 3.11541e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36419999 vol min/aver 0.325! load imb.: force 9.2% pme mesh/force 1.146 Step Time 36420000 72840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58391e+03 2.40605e+04 1.80709e+04 2.04730e+02 3.44858e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58659e+04 -1.92739e+03 -2.59381e+05 6.25273e+02 -1.44449e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44841e+04 -8.99645e+04 1.29613e+06 2.91630e+02 2.27833e+02 Constr. rmsd 2.93424e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36420999 vol min/aver 0.325! load imb.: force 11.3% pme mesh/force 1.087 Step Time 36421000 72842.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40019e+03 2.41024e+04 1.79938e+04 1.92368e+02 3.35153e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58318e+04 -1.95720e+03 -2.59294e+05 6.37662e+02 -1.44741e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58227e+04 -8.89186e+04 1.29609e+06 2.98795e+02 -2.79001e+02 Constr. rmsd 3.11128e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36421999 vol min/aver 0.334! load imb.: force 11.1% pme mesh/force 1.122 Step Time 36422000 72844.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68051e+03 2.39335e+04 1.80373e+04 2.11472e+02 3.45012e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63628e+04 -2.20517e+03 -2.59634e+05 6.33227e+02 -1.44530e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47937e+04 -8.97364e+04 1.29617e+06 2.93287e+02 -3.03960e+02 Constr. rmsd 2.98022e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36422999 vol min/aver 0.333! load imb.: force 10.1% pme mesh/force 1.060 Step Time 36423000 72846.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44774e+03 2.41601e+04 1.79412e+04 2.12897e+02 3.28837e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58210e+04 -1.62685e+03 -2.59355e+05 5.88512e+02 -1.44522e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55343e+04 -8.89881e+04 1.29613e+06 2.97252e+02 -4.50566e+02 Constr. rmsd 3.02461e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36423999 vol min/aver 0.331! load imb.: force 10.2% pme mesh/force 1.078 Step Time 36424000 72848.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61810e+03 2.43512e+04 1.79058e+04 1.82029e+02 3.47630e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61059e+04 -2.91216e+03 -2.58652e+05 6.52692e+02 -1.44272e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52622e+04 -8.90096e+04 1.29611e+06 2.95795e+02 -5.13962e-01 Constr. rmsd 3.02521e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36424999 vol min/aver 0.348! load imb.: force 8.0% pme mesh/force 1.100 Step Time 36425000 72850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36058e+03 2.40970e+04 1.81007e+04 2.11774e+02 3.53676e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60120e+04 -2.15652e+03 -2.58793e+05 5.94633e+02 -1.44036e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58848e+04 -8.81515e+04 1.29617e+06 2.99127e+02 4.01362e+02 Constr. rmsd 3.07634e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36425999 vol min/aver 0.353! load imb.: force 9.7% pme mesh/force 1.106 Step Time 36426000 72852.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57807e+03 2.46315e+04 1.78555e+04 1.89811e+02 3.31552e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61602e+04 -1.91747e+03 -2.58595e+05 6.22302e+02 -1.43160e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48774e+04 -8.82824e+04 1.29610e+06 2.93736e+02 1.48884e+01 Constr. rmsd 2.96146e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36426999 vol min/aver 0.341! load imb.: force 9.6% pme mesh/force 1.085 Step Time 36427000 72854.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28749e+03 2.42836e+04 1.78814e+04 1.59999e+02 3.43939e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61846e+04 -1.85903e+03 -2.59071e+05 6.35872e+02 -1.44057e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57622e+04 -8.82950e+04 1.29608e+06 2.98471e+02 3.15545e+02 Constr. rmsd 3.05408e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36427999 vol min/aver 0.340! load imb.: force 10.0% pme mesh/force 1.061 Step Time 36428000 72856.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41075e+03 2.44679e+04 1.80350e+04 1.81129e+02 3.39106e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61547e+04 -1.95740e+03 -2.59288e+05 6.60679e+02 -1.43945e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55685e+04 -8.83762e+04 1.29628e+06 2.97435e+02 -1.74671e+02 Constr. rmsd 2.96232e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36428999 vol min/aver 0.351! load imb.: force 8.3% pme mesh/force 1.098 Step Time 36429000 72858.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43989e+03 2.44772e+04 1.80906e+04 2.17307e+02 3.50990e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62310e+04 -2.08305e+03 -2.59341e+05 6.18713e+02 -1.43839e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56401e+04 -8.81991e+04 1.29642e+06 2.97818e+02 2.36576e+02 Constr. rmsd 2.90323e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36429999 vol min/aver 0.346! load imb.: force 9.9% pme mesh/force 1.065 Step Time 36430000 72860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50988e+03 2.42464e+04 1.80644e+04 1.48820e+02 3.36825e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61271e+04 -2.18235e+03 -2.58315e+05 6.34673e+02 -1.43398e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51724e+04 -8.82257e+04 1.29644e+06 2.95315e+02 -9.29933e+01 Constr. rmsd 2.87432e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36430999 vol min/aver 0.351! load imb.: force 13.3% pme mesh/force 1.121 Step Time 36431000 72862.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56109e+03 2.42597e+04 1.80143e+04 1.85966e+02 3.59331e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61933e+04 -2.24241e+03 -2.59180e+05 6.29839e+02 -1.43985e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57989e+04 -8.81858e+04 1.29652e+06 2.98668e+02 6.41740e+02 Constr. rmsd 3.01256e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36431999 vol min/aver 0.340! load imb.: force 10.1% pme mesh/force 1.072 Step Time 36432000 72864.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58684e+03 2.42891e+04 1.80263e+04 1.77512e+02 3.44723e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61043e+04 -2.57356e+03 -2.58778e+05 6.34267e+02 -1.44086e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56253e+04 -8.84608e+04 1.29662e+06 2.97739e+02 -1.79731e+02 Constr. rmsd 2.98856e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36432999 vol min/aver 0.348! load imb.: force 10.7% pme mesh/force 1.085 Step Time 36433000 72866.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62973e+03 2.43222e+04 1.79621e+04 1.48710e+02 3.36765e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59557e+04 -2.36361e+03 -2.59096e+05 6.25845e+02 -1.44448e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59091e+04 -8.85389e+04 1.29652e+06 2.99258e+02 -1.41789e+02 Constr. rmsd 3.08147e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36433999 vol min/aver 0.333! load imb.: force 9.9% pme mesh/force 1.103 Step Time 36434000 72868.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39715e+03 2.44207e+04 1.78220e+04 1.66339e+02 3.37941e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61147e+04 -2.07825e+03 -2.58500e+05 6.28409e+02 -1.43649e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50200e+04 -8.86294e+04 1.29645e+06 2.94499e+02 2.05708e+02 Constr. rmsd 3.05793e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36434999 vol min/aver 0.341! load imb.: force 9.5% pme mesh/force 1.114 Step Time 36435000 72870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39007e+03 2.42578e+04 1.78922e+04 1.92707e+02 3.45574e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61126e+04 -2.01788e+03 -2.59524e+05 6.49191e+02 -1.44592e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52183e+04 -8.93733e+04 1.29655e+06 2.95560e+02 -3.23605e+02 Constr. rmsd 3.06128e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36435999 vol min/aver 0.348! load imb.: force 10.0% pme mesh/force 1.078 Step Time 36436000 72872.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50926e+03 2.44242e+04 1.78555e+04 1.67496e+02 3.27887e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61254e+04 -2.51812e+03 -2.59571e+05 6.14490e+02 -1.45114e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52726e+04 -8.98413e+04 1.29681e+06 2.95851e+02 -6.98191e+02 Constr. rmsd 2.96451e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36436999 vol min/aver 0.350! load imb.: force 14.7% pme mesh/force 1.057 Step Time 36437000 72874.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64389e+03 2.43113e+04 1.78405e+04 1.78516e+02 3.38039e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60522e+04 -2.09258e+03 -2.59512e+05 6.53066e+02 -1.44544e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54511e+04 -8.90932e+04 1.29675e+06 2.96806e+02 -7.75097e+01 Constr. rmsd 2.90818e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36437999 vol min/aver 0.317! load imb.: force 13.3% pme mesh/force 1.082 Step Time 36438000 72876.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52054e+03 2.44000e+04 1.79726e+04 1.80066e+02 3.36379e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59040e+04 -2.31638e+03 -2.58219e+05 6.33962e+02 -1.43560e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55675e+04 -8.79925e+04 1.29676e+06 2.97429e+02 3.29860e+02 Constr. rmsd 2.99272e-06 DD load balancing is limited by minimum cell size in dimension X Y Z DD step 36438999 vol min/aver 0.301! load imb.: force 16.0% pme mesh/force 1.037 Step Time 36439000 72878.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50482e+03 2.45293e+04 1.81169e+04 1.74664e+02 3.39676e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58938e+04 -2.01819e+03 -2.59167e+05 6.45067e+02 -1.43924e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53623e+04 -8.85618e+04 1.29676e+06 2.96331e+02 -1.10429e+02 Constr. rmsd 2.85542e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36439999 vol min/aver 0.337! load imb.: force 11.1% pme mesh/force 1.104 Step Time 36440000 72880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49230e+03 2.44336e+04 1.80245e+04 1.70321e+02 3.39167e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60068e+04 -2.23258e+03 -2.59031e+05 6.30161e+02 -1.44114e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49863e+04 -8.91277e+04 1.29677e+06 2.94318e+02 -1.53059e+02 Constr. rmsd 2.93658e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36440999 vol min/aver 0.334! load imb.: force 13.0% pme mesh/force 1.136 Step Time 36441000 72882.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45594e+03 2.49988e+04 1.79061e+04 2.05041e+02 3.40268e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62386e+04 -2.45849e+03 -2.58699e+05 6.20402e+02 -1.43330e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52231e+04 -8.81071e+04 1.29694e+06 2.95586e+02 1.24697e+02 Constr. rmsd 2.84928e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36441999 vol min/aver 0.318! load imb.: force 9.1% pme mesh/force 1.114 Step Time 36442000 72884.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38980e+03 2.40607e+04 1.79391e+04 2.00257e+02 3.39145e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59974e+04 -2.58983e+03 -2.59181e+05 6.41258e+02 -1.45151e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54272e+04 -8.97233e+04 1.29687e+06 2.96678e+02 4.70244e+01 Constr. rmsd 2.93706e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36442999 vol min/aver 0.313! load imb.: force 10.7% pme mesh/force 1.097 Step Time 36443000 72886.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45044e+03 2.44269e+04 1.79223e+04 2.05826e+02 3.43377e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62169e+04 -2.09658e+03 -2.59992e+05 6.19176e+02 -1.44813e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58278e+04 -8.89855e+04 1.29715e+06 2.98823e+02 -8.74155e+01 Constr. rmsd 2.90099e-06 DD step 36443999 vol min/aver 0.325 load imb.: force 9.3% pme mesh/force 1.086 Step Time 36444000 72888.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45900e+03 2.42929e+04 1.80159e+04 1.99063e+02 3.32444e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59695e+04 -2.63545e+03 -2.58733e+05 6.12938e+02 -1.44495e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55356e+04 -8.89595e+04 1.29725e+06 2.97258e+02 -1.94098e+02 Constr. rmsd 2.97361e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36444999 vol min/aver 0.330! load imb.: force 11.5% pme mesh/force 1.131 Step Time 36445000 72890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49422e+03 2.42027e+04 1.81358e+04 2.19950e+02 3.41556e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61359e+04 -2.67668e+03 -2.59241e+05 5.97715e+02 -1.44716e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46979e+04 -9.00181e+04 1.29725e+06 2.92774e+02 3.59799e+01 Constr. rmsd 2.90270e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36445999 vol min/aver 0.327! load imb.: force 9.1% pme mesh/force 1.100 Step Time 36446000 72892.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36913e+03 2.40922e+04 1.81443e+04 2.00621e+02 3.42846e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60236e+04 -2.79053e+03 -2.58836e+05 6.18832e+02 -1.44749e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54424e+04 -8.93071e+04 1.29725e+06 2.96760e+02 1.09240e+02 Constr. rmsd 3.03446e-06 DD step 36446999 vol min/aver 0.334 load imb.: force 9.8% pme mesh/force 1.106 Step Time 36447000 72894.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40791e+03 2.42029e+04 1.81759e+04 1.99147e+02 3.43619e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59540e+04 -2.30040e+03 -2.59274e+05 6.14887e+02 -1.44583e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52669e+04 -8.93162e+04 1.29721e+06 2.95820e+02 -3.01252e+02 Constr. rmsd 3.06208e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36447999 vol min/aver 0.332! load imb.: force 10.3% pme mesh/force 1.095 Step Time 36448000 72896.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49380e+03 2.41664e+04 1.78925e+04 1.63847e+02 3.43211e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61490e+04 -1.84648e+03 -2.59936e+05 6.66785e+02 -1.44818e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49054e+04 -8.99129e+04 1.29730e+06 2.93885e+02 -1.85365e+02 Constr. rmsd 2.97088e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36448999 vol min/aver 0.319! load imb.: force 12.2% pme mesh/force 1.086 Step Time 36449000 72898.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54964e+03 2.41131e+04 1.80986e+04 1.61550e+02 3.39192e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58813e+04 -2.22222e+03 -2.58536e+05 6.02827e+02 -1.43959e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49948e+04 -8.89644e+04 1.29735e+06 2.94364e+02 -2.51388e+02 Constr. rmsd 2.94285e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36449999 vol min/aver 0.317! load imb.: force 10.0% pme mesh/force 1.095 Step Time 36450000 72900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31451e+03 2.43046e+04 1.78926e+04 2.09305e+02 3.49397e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57452e+04 -2.92107e+03 -2.58194e+05 6.06969e+02 -1.44548e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54681e+04 -8.90797e+04 1.29734e+06 2.96897e+02 -3.17646e+02 Constr. rmsd 3.00942e-06 DD step 36450999 vol min/aver 0.323 load imb.: force 9.9% pme mesh/force 1.086 Step Time 36451000 72902.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42665e+03 2.43813e+04 1.79933e+04 1.81198e+02 3.49418e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57569e+04 -2.98925e+03 -2.57773e+05 6.24874e+02 -1.43904e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55387e+04 -8.83649e+04 1.29745e+06 2.97275e+02 -1.13606e+02 Constr. rmsd 3.08453e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36451999 vol min/aver 0.331! load imb.: force 11.4% pme mesh/force 1.110 Step Time 36452000 72904.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50629e+03 2.41346e+04 1.79301e+04 2.27976e+02 3.51518e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61933e+04 -2.80438e+03 -2.58692e+05 6.34469e+02 -1.44354e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56906e+04 -8.86638e+04 1.29742e+06 2.98088e+02 -6.26274e+01 Constr. rmsd 2.97045e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36452999 vol min/aver 0.339! load imb.: force 11.2% pme mesh/force 1.108 Step Time 36453000 72906.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54575e+03 2.42662e+04 1.79113e+04 1.41677e+02 3.42298e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61473e+04 -2.72624e+03 -2.58846e+05 6.33908e+02 -1.44503e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47056e+04 -8.97975e+04 1.29749e+06 2.92816e+02 -4.62858e+01 Constr. rmsd 2.87422e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36453999 vol min/aver 0.355! load imb.: force 9.4% pme mesh/force 1.127 Step Time 36454000 72908.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64399e+03 2.41966e+04 1.80270e+04 1.67777e+02 3.37770e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60358e+04 -2.68016e+03 -2.59311e+05 5.97191e+02 -1.44945e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49923e+04 -8.99526e+04 1.29762e+06 2.94350e+02 -5.58567e+02 Constr. rmsd 2.93207e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36454999 vol min/aver 0.346! load imb.: force 9.5% pme mesh/force 1.107 Step Time 36455000 72910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52286e+03 2.44808e+04 1.79573e+04 2.16642e+02 3.35757e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59966e+04 -2.02236e+03 -2.59024e+05 6.15385e+02 -1.43899e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54020e+04 -8.84968e+04 1.29763e+06 2.96543e+02 8.24538e+01 Constr. rmsd 2.93574e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36455999 vol min/aver 0.338! load imb.: force 10.6% pme mesh/force 1.088 Step Time 36456000 72912.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47623e+03 2.42130e+04 1.80132e+04 1.97229e+02 3.47075e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65173e+04 -2.16631e+03 -2.59023e+05 5.99718e+02 -1.43702e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57949e+04 -8.79067e+04 1.29767e+06 2.98646e+02 4.34119e+02 Constr. rmsd 2.95117e-06 DD step 36456999 vol min/aver 0.344 load imb.: force 12.0% pme mesh/force 1.102 Step Time 36457000 72914.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44238e+03 2.47303e+04 1.80403e+04 2.03466e+02 3.45301e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60322e+04 -2.08345e+03 -2.58557e+05 6.35782e+02 -1.43103e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56239e+04 -8.74791e+04 1.29770e+06 2.97731e+02 -2.43326e+02 Constr. rmsd 3.02413e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36457999 vol min/aver 0.330! load imb.: force 10.1% pme mesh/force 1.083 Step Time 36458000 72916.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44018e+03 2.42374e+04 1.80386e+04 1.66861e+02 3.58469e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61792e+04 -2.16695e+03 -2.59441e+05 5.93961e+02 -1.44367e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52881e+04 -8.90789e+04 1.29772e+06 2.95934e+02 -1.05209e+02 Constr. rmsd 2.93514e-06 DD step 36458999 vol min/aver 0.358 load imb.: force 10.4% pme mesh/force 1.120 Step Time 36459000 72918.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43820e+03 2.44125e+04 1.79208e+04 1.78468e+02 3.35155e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58671e+04 -1.96403e+03 -2.59284e+05 6.14699e+02 -1.44464e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49280e+04 -8.95364e+04 1.29783e+06 2.94006e+02 5.44610e+01 Constr. rmsd 3.05376e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36459999 vol min/aver 0.347! load imb.: force 7.8% pme mesh/force 1.103 Step Time 36460000 72920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46477e+03 2.41753e+04 1.79552e+04 1.88912e+02 3.50639e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61128e+04 -2.51004e+03 -2.59350e+05 6.13903e+02 -1.44842e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54244e+04 -8.94179e+04 1.29794e+06 2.96663e+02 3.15666e+02 Constr. rmsd 3.09447e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36460999 vol min/aver 0.332! load imb.: force 10.5% pme mesh/force 1.098 Step Time 36461000 72922.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48414e+03 2.42255e+04 1.80508e+04 1.80229e+02 3.54975e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63947e+04 -2.19204e+03 -2.60229e+05 6.27158e+02 -1.44909e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55442e+04 -8.93648e+04 1.29785e+06 2.97305e+02 -1.04417e+02 Constr. rmsd 2.99911e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36461999 vol min/aver 0.351! load imb.: force 10.9% pme mesh/force 1.106 Step Time 36462000 72924.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60749e+03 2.45421e+04 1.80783e+04 1.93902e+02 3.48071e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62061e+04 -2.57621e+03 -2.59132e+05 6.14640e+02 -1.43985e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45739e+04 -8.94110e+04 1.29797e+06 2.92111e+02 -6.96320e+01 Constr. rmsd 2.99753e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36462999 vol min/aver 0.349! load imb.: force 10.9% pme mesh/force 1.110 Step Time 36463000 72926.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42168e+03 2.45115e+04 1.78379e+04 1.99267e+02 3.38890e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62557e+04 -2.84994e+03 -2.58660e+05 5.92725e+02 -1.44302e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44536e+04 -8.98488e+04 1.29782e+06 2.91467e+02 -3.83227e+02 Constr. rmsd 2.97651e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36463999 vol min/aver 0.359! load imb.: force 12.9% pme mesh/force 1.098 Step Time 36464000 72928.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40288e+03 2.41326e+04 1.78848e+04 2.16792e+02 3.47503e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62620e+04 -2.26615e+03 -2.59656e+05 6.08573e+02 -1.44939e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44680e+04 -9.04713e+04 1.29784e+06 2.91544e+02 6.32814e+01 Constr. rmsd 2.94226e-06 DD step 36464999 vol min/aver 0.355 load imb.: force 9.9% pme mesh/force 1.096 Step Time 36465000 72930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51224e+03 2.47313e+04 1.80679e+04 1.85528e+02 3.37743e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57891e+04 -2.46482e+03 -2.59029e+05 6.25081e+02 -1.44205e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52004e+04 -8.90051e+04 1.29795e+06 2.95464e+02 -1.76728e+01 Constr. rmsd 2.94141e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36465999 vol min/aver 0.347! load imb.: force 8.0% pme mesh/force 1.068 Step Time 36466000 72932.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33796e+03 2.45741e+04 1.77367e+04 1.66982e+02 3.50366e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62554e+04 -2.22680e+03 -2.60067e+05 6.12513e+02 -1.45107e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52717e+04 -8.98351e+04 1.29802e+06 2.95846e+02 1.85279e+02 Constr. rmsd 3.11704e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36466999 vol min/aver 0.337! load imb.: force 10.5% pme mesh/force 1.104 Step Time 36467000 72934.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48660e+03 2.46724e+04 1.78220e+04 1.76494e+02 3.45229e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60366e+04 -2.32934e+03 -2.59229e+05 6.11930e+02 -1.44301e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46862e+04 -8.96143e+04 1.29803e+06 2.92712e+02 -4.04782e+01 Constr. rmsd 2.90172e-06 DD step 36467999 vol min/aver 0.349 load imb.: force 12.0% pme mesh/force 1.088 Step Time 36468000 72936.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42654e+03 2.44136e+04 1.77605e+04 1.48415e+02 3.38973e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59628e+04 -2.60698e+03 -2.58809e+05 6.41007e+02 -1.44674e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58547e+04 -8.88190e+04 1.29804e+06 2.98966e+02 -3.67024e+02 Constr. rmsd 3.14262e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36468999 vol min/aver 0.337! load imb.: force 10.0% pme mesh/force 1.076 Step Time 36469000 72938.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63231e+03 2.47253e+04 1.78368e+04 1.81500e+02 3.34029e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59276e+04 -2.06608e+03 -2.58844e+05 6.63326e+02 -1.43604e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49377e+04 -8.86658e+04 1.29814e+06 2.94058e+02 2.69722e+02 Constr. rmsd 3.07648e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36469999 vol min/aver 0.344! load imb.: force 9.5% pme mesh/force 1.081 Step Time 36470000 72940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43645e+03 2.41675e+04 1.79061e+04 1.94128e+02 3.50459e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58217e+04 -2.53382e+03 -2.58975e+05 6.05119e+02 -1.44873e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49925e+04 -8.98804e+04 1.29809e+06 2.94352e+02 -8.99419e+01 Constr. rmsd 2.86886e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36470999 vol min/aver 0.322! load imb.: force 23.2% pme mesh/force 1.024 Step Time 36471000 72942.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37650e+03 2.41648e+04 1.78471e+04 1.85525e+02 3.50658e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57423e+04 -1.92366e+03 -2.59443e+05 6.31970e+02 -1.44912e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56429e+04 -8.92693e+04 1.29813e+06 2.97833e+02 3.47303e+02 Constr. rmsd 2.89047e-06 DD step 36471999 vol min/aver 0.335 load imb.: force 12.9% pme mesh/force 1.098 Step Time 36472000 72944.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68167e+03 2.43437e+04 1.79298e+04 1.44726e+02 3.47559e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60524e+04 -3.09647e+03 -2.57965e+05 5.81220e+02 -1.43852e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58951e+04 -8.79571e+04 1.29808e+06 2.99183e+02 -4.01096e+02 Constr. rmsd 3.14011e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36472999 vol min/aver 0.343! load imb.: force 8.7% pme mesh/force 1.047 Step Time 36473000 72946.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63847e+03 2.41832e+04 1.79458e+04 2.19165e+02 3.43113e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57501e+04 -2.20383e+03 -2.58803e+05 5.97768e+02 -1.44241e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50030e+04 -8.92384e+04 1.29811e+06 2.94407e+02 -8.22952e+01 Constr. rmsd 2.99260e-06 DD step 36473999 vol min/aver 0.340 load imb.: force 9.6% pme mesh/force 1.069 Step Time 36474000 72948.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41298e+03 2.45359e+04 1.80571e+04 1.80334e+02 3.51018e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57968e+04 -1.91515e+03 -2.58609e+05 6.15234e+02 -1.43416e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52896e+04 -8.81264e+04 1.29805e+06 2.95942e+02 1.43164e+02 Constr. rmsd 2.96320e-06 DD step 36474999 vol min/aver 0.344 load imb.: force 12.6% pme mesh/force 1.094 Step Time 36475000 72950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41227e+03 2.44316e+04 1.79040e+04 2.07202e+02 3.50183e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58007e+04 -2.25432e+03 -2.58397e+05 5.93907e+02 -1.43800e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50145e+04 -8.87853e+04 1.29814e+06 2.94469e+02 -1.29808e+02 Constr. rmsd 2.91500e-06 DD step 36475999 vol min/aver 0.343 load imb.: force 11.4% pme mesh/force 1.091 Step Time 36476000 72952.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57035e+03 2.43718e+04 1.80510e+04 1.61183e+02 3.49280e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59926e+04 -2.48791e+03 -2.58332e+05 6.20003e+02 -1.43560e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57116e+04 -8.78484e+04 1.29814e+06 2.98200e+02 -3.80010e+02 Constr. rmsd 3.06403e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36476999 vol min/aver 0.345! load imb.: force 11.5% pme mesh/force 1.034 Step Time 36477000 72954.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57854e+03 2.44721e+04 1.80467e+04 1.69450e+02 3.63667e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60100e+04 -2.56438e+03 -2.58060e+05 6.01183e+02 -1.43110e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61859e+04 -8.69237e+04 1.29839e+06 3.00739e+02 2.79040e+02 Constr. rmsd 3.01661e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36477999 vol min/aver 0.344! load imb.: force 8.7% pme mesh/force 1.086 Step Time 36478000 72956.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56749e+03 2.42743e+04 1.79710e+04 1.80465e+02 3.45899e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61611e+04 -2.50694e+03 -2.58548e+05 6.56867e+02 -1.43785e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53295e+04 -8.84555e+04 1.29838e+06 2.96155e+02 -2.31824e+02 Constr. rmsd 2.95161e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36478999 vol min/aver 0.340! load imb.: force 11.0% pme mesh/force 1.035 Step Time 36479000 72958.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66900e+03 2.43358e+04 1.78731e+04 2.04215e+02 3.43171e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58551e+04 -2.27188e+03 -2.58965e+05 6.14021e+02 -1.44254e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48138e+04 -8.94401e+04 1.29844e+06 2.93395e+02 -3.67974e+02 Constr. rmsd 2.91523e-06 DD step 36479999 vol min/aver 0.335 load imb.: force 12.0% pme mesh/force 1.082 Step Time 36480000 72960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44509e+03 2.48315e+04 1.81427e+04 1.52908e+02 3.44676e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60586e+04 -2.34052e+03 -2.59170e+05 5.96291e+02 -1.43836e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56451e+04 -8.81913e+04 1.29854e+06 2.97844e+02 -1.41576e+02 Constr. rmsd 2.95139e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36480999 vol min/aver 0.354! load imb.: force 11.1% pme mesh/force 1.097 Step Time 36481000 72962.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43154e+03 2.47492e+04 1.80936e+04 1.62586e+02 3.47234e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60759e+04 -2.10959e+03 -2.58670e+05 6.02606e+02 -1.43192e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56660e+04 -8.75255e+04 1.29869e+06 2.97957e+02 6.69452e+02 Constr. rmsd 2.87542e-06 DD step 36481999 vol min/aver 0.333 load imb.: force 12.4% pme mesh/force 1.087 Step Time 36482000 72964.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42077e+03 2.46583e+04 1.80704e+04 1.61259e+02 3.48520e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58403e+04 -2.33281e+03 -2.58760e+05 5.90340e+02 -1.43866e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61741e+04 -8.76921e+04 1.29859e+06 3.00676e+02 1.89510e+00 Constr. rmsd 3.15501e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36482999 vol min/aver 0.341! load imb.: force 9.7% pme mesh/force 1.082 Step Time 36483000 72966.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42086e+03 2.40893e+04 1.80751e+04 2.01499e+02 3.49516e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59053e+04 -2.30127e+03 -2.58657e+05 5.84881e+02 -1.44186e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57271e+04 -8.84590e+04 1.29846e+06 2.98283e+02 -4.99761e+00 Constr. rmsd 2.95677e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36483999 vol min/aver 0.328! load imb.: force 13.3% pme mesh/force 1.088 Step Time 36484000 72968.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49541e+03 2.46292e+04 1.79907e+04 1.82109e+02 3.51270e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58545e+04 -2.23014e+03 -2.58615e+05 6.06326e+02 -1.43574e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50939e+04 -8.84799e+04 1.29858e+06 2.94894e+02 3.99275e+02 Constr. rmsd 3.04729e-06 DD step 36484999 vol min/aver 0.323 load imb.: force 10.1% pme mesh/force 1.093 Step Time 36485000 72970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49549e+03 2.47227e+04 1.79095e+04 2.05059e+02 3.38758e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58769e+04 -2.17495e+03 -2.58912e+05 6.24555e+02 -1.43865e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58353e+04 -8.80299e+04 1.29872e+06 2.98863e+02 2.82490e+02 Constr. rmsd 2.93872e-06 DD step 36485999 vol min/aver 0.335 load imb.: force 10.5% pme mesh/force 1.092 Step Time 36486000 72972.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68053e+03 2.42993e+04 1.80934e+04 1.32729e+02 3.48024e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58507e+04 -2.12135e+03 -2.58445e+05 6.10602e+02 -1.43419e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60926e+04 -8.73263e+04 1.29866e+06 3.00240e+02 -3.16049e+02 Constr. rmsd 2.93920e-06 DD step 36486999 vol min/aver 0.331 load imb.: force 9.4% pme mesh/force 1.116 Step Time 36487000 72974.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50874e+03 2.45254e+04 1.79744e+04 1.71484e+02 3.37797e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60734e+04 -2.73214e+03 -2.57351e+05 6.14006e+02 -1.42838e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54852e+04 -8.73523e+04 1.29858e+06 2.96989e+02 -3.95288e+02 Constr. rmsd 2.92039e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36487999 vol min/aver 0.333! load imb.: force 12.4% pme mesh/force 1.094 Step Time 36488000 72976.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58490e+03 2.42345e+04 1.80227e+04 2.02585e+02 3.37704e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59439e+04 -2.75780e+03 -2.57657e+05 6.30273e+02 -1.43419e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60409e+04 -8.73780e+04 1.29859e+06 2.99963e+02 -2.99310e+01 Constr. rmsd 2.94248e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36488999 vol min/aver 0.323! load imb.: force 14.9% pme mesh/force 1.076 Step Time 36489000 72978.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52359e+03 2.42065e+04 1.79256e+04 1.96274e+02 3.32897e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59413e+04 -2.40358e+03 -2.57833e+05 6.23756e+02 -1.43491e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57092e+04 -8.77816e+04 1.29849e+06 2.98188e+02 -5.18083e+02 Constr. rmsd 3.13785e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36489999 vol min/aver 0.333! load imb.: force 11.3% pme mesh/force 1.080 Step Time 36490000 72980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57773e+03 2.45923e+04 1.81117e+04 1.55887e+02 3.43750e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60828e+04 -2.31842e+03 -2.58368e+05 6.38509e+02 -1.43090e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56003e+04 -8.74900e+04 1.29865e+06 2.97605e+02 -1.82642e+02 Constr. rmsd 2.94266e-06 DD step 36490999 vol min/aver 0.327 load imb.: force 11.0% pme mesh/force 1.085 Step Time 36491000 72982.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43044e+03 2.45685e+04 1.78862e+04 1.84374e+02 3.36390e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58699e+04 -2.70425e+03 -2.57381e+05 6.11198e+02 -1.43171e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59469e+04 -8.72243e+04 1.29871e+06 2.99460e+02 -2.84667e+02 Constr. rmsd 3.05387e-06 DD step 36491999 vol min/aver 0.338 load imb.: force 11.1% pme mesh/force 1.102 Step Time 36492000 72984.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55852e+03 2.45580e+04 1.79863e+04 1.61133e+02 3.39386e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60967e+04 -2.30951e+03 -2.58953e+05 6.38781e+02 -1.43869e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56998e+04 -8.81695e+04 1.29870e+06 2.98137e+02 -6.82901e+02 Constr. rmsd 2.94591e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36492999 vol min/aver 0.311! load imb.: force 18.3% pme mesh/force 1.018 Step Time 36493000 72986.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63623e+03 2.44816e+04 1.78955e+04 1.94590e+02 3.38852e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60515e+04 -1.21000e+03 -2.60165e+05 6.19466e+02 -1.44107e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52945e+04 -8.88127e+04 1.29873e+06 2.95968e+02 2.18811e+02 Constr. rmsd 2.96975e-06 DD step 36493999 vol min/aver 0.319 load imb.: force 10.3% pme mesh/force 1.078 Step Time 36494000 72988.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51225e+03 2.42618e+04 1.81235e+04 1.67937e+02 3.42596e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59525e+04 -2.79958e+03 -2.58353e+05 6.27406e+02 -1.44082e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52642e+04 -8.88173e+04 1.29889e+06 2.95806e+02 -3.30125e+02 Constr. rmsd 3.04055e-06 DD step 36494999 vol min/aver 0.341 load imb.: force 9.7% pme mesh/force 1.067 Step Time 36495000 72990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44272e+03 2.39935e+04 1.78306e+04 1.51658e+02 3.50173e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62515e+04 -2.28191e+03 -2.59447e+05 5.62051e+02 -1.44995e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55246e+04 -8.94705e+04 1.29898e+06 2.97199e+02 1.02842e+02 Constr. rmsd 3.03502e-06 DD step 36495999 vol min/aver 0.334 load imb.: force 9.1% pme mesh/force 1.093 Step Time 36496000 72992.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30749e+03 2.44194e+04 1.79415e+04 1.73004e+02 3.49196e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59317e+04 -2.32667e+03 -2.59295e+05 5.98534e+02 -1.44758e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48517e+04 -8.99065e+04 1.29912e+06 2.93598e+02 1.33336e+02 Constr. rmsd 3.07649e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36496999 vol min/aver 0.335! load imb.: force 10.6% pme mesh/force 1.070 Step Time 36497000 72994.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41202e+03 2.44034e+04 1.80271e+04 1.61047e+02 3.39559e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56865e+04 -3.26758e+03 -2.58428e+05 6.13495e+02 -1.44996e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55310e+04 -8.94650e+04 1.29901e+06 2.97234e+02 -3.74494e+02 Constr. rmsd 3.11018e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36497999 vol min/aver 0.347! load imb.: force 12.8% pme mesh/force 1.087 Step Time 36498000 72996.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60709e+03 2.45595e+04 1.78108e+04 1.77757e+02 3.40729e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58642e+04 -3.19392e+03 -2.58233e+05 6.25676e+02 -1.44374e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55369e+04 -8.88372e+04 1.29923e+06 2.97266e+02 -8.43601e+02 Constr. rmsd 3.00782e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36498999 vol min/aver 0.339! load imb.: force 11.8% pme mesh/force 1.079 Step Time 36499000 72998.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41554e+03 2.43090e+04 1.80604e+04 2.22938e+02 3.42273e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58905e+04 -2.27145e+03 -2.58966e+05 6.68332e+02 -1.44249e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56010e+04 -8.86476e+04 1.29922e+06 2.97608e+02 -4.17373e+01 Constr. rmsd 2.97293e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36499999 vol min/aver 0.336! load imb.: force 12.5% pme mesh/force 1.044 Step Time 36500000 73000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30234e+03 2.40138e+04 1.81597e+04 1.49048e+02 3.48318e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58389e+04 -1.89653e+03 -2.59795e+05 6.33510e+02 -1.45111e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48303e+04 -9.02808e+04 1.29925e+06 2.93483e+02 4.48455e+02 Constr. rmsd 3.05924e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36500999 vol min/aver 0.333! load imb.: force 10.3% pme mesh/force 1.075 Step Time 36501000 73002.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30804e+03 2.42200e+04 1.79238e+04 1.98445e+02 3.39746e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59394e+04 -2.62562e+03 -2.59470e+05 6.14677e+02 -1.45494e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44236e+04 -9.10707e+04 1.29905e+06 2.91306e+02 -2.26413e+02 Constr. rmsd 2.86361e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36501999 vol min/aver 0.333! load imb.: force 9.2% pme mesh/force 1.068 Step Time 36502000 73004.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36692e+03 2.41297e+04 1.79621e+04 1.76646e+02 3.49899e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57541e+04 -2.09750e+03 -2.58952e+05 6.18728e+02 -1.44543e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44516e+04 -9.00911e+04 1.29924e+06 2.91456e+02 3.14932e+02 Constr. rmsd 2.94619e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36502999 vol min/aver 0.332! load imb.: force 11.1% pme mesh/force 1.033 Step Time 36503000 73006.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35133e+03 2.42090e+04 1.79019e+04 1.71384e+02 3.31879e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57121e+04 -2.53437e+03 -2.59287e+05 6.10947e+02 -1.45546e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55935e+04 -8.99521e+04 1.29920e+06 2.97568e+02 -7.83708e+01 Constr. rmsd 3.16359e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36503999 vol min/aver 0.342! load imb.: force 10.5% pme mesh/force 1.103 Step Time 36504000 73008.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41969e+03 2.39900e+04 1.80268e+04 1.61883e+02 3.36315e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61645e+04 -2.55974e+03 -2.59083e+05 5.73756e+02 -1.44943e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45788e+04 -9.03638e+04 1.29928e+06 2.92137e+02 -2.78307e+02 Constr. rmsd 2.94314e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36504999 vol min/aver 0.333! load imb.: force 11.9% pme mesh/force 1.089 Step Time 36505000 73010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36880e+03 2.43275e+04 1.78837e+04 1.81928e+02 3.41840e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58270e+04 -2.00533e+03 -2.59247e+05 5.99629e+02 -1.44645e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50490e+04 -8.95961e+04 1.29938e+06 2.94654e+02 3.32502e+02 Constr. rmsd 2.87467e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36505999 vol min/aver 0.336! load imb.: force 11.3% pme mesh/force 1.072 Step Time 36506000 73012.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59496e+03 2.46265e+04 1.79362e+04 2.24522e+02 3.34474e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61392e+04 -2.51366e+03 -2.58987e+05 6.58363e+02 -1.43976e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57665e+04 -8.82096e+04 1.29944e+06 2.98494e+02 -1.77010e+02 Constr. rmsd 3.08907e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36506999 vol min/aver 0.332! load imb.: force 10.5% pme mesh/force 1.088 Step Time 36507000 73014.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44966e+03 2.43889e+04 1.80152e+04 2.07657e+02 3.55248e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62623e+04 -2.58661e+03 -2.59000e+05 5.76582e+02 -1.44134e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54130e+04 -8.87207e+04 1.29934e+06 2.96602e+02 -2.22382e+02 Constr. rmsd 2.89544e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36507999 vol min/aver 0.340! load imb.: force 8.6% pme mesh/force 1.086 Step Time 36508000 73016.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49297e+03 2.45024e+04 1.78462e+04 1.91533e+02 3.37078e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60493e+04 -2.78730e+03 -2.58798e+05 6.33291e+02 -1.44499e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51323e+04 -8.93669e+04 1.29944e+06 2.95100e+02 -3.37882e+02 Constr. rmsd 2.92735e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 36508999 vol min/aver 0.331! load imb.: force 10.0% pme mesh/force 1.036 Step Time 36509000 73018.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41235e+03 2.41773e+04 1.79379e+04 1.77587e+02 3.56895e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64122e+04 -2.01561e+03 -2.59714e+05 6.24580e+02 -1.44419e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53040e+04 -8.91146e+04 1.29953e+06 2.96019e+02 1.65605e+02 Constr. rmsd 2.94028e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36509999 vol min/aver 0.340! load imb.: force 12.1% pme mesh/force 1.041 Step Time 36510000 73020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58639e+03 2.46150e+04 1.80131e+04 1.47460e+02 3.38840e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60600e+04 -2.65046e+03 -2.58204e+05 6.04404e+02 -1.43440e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57593e+04 -8.76807e+04 1.29959e+06 2.98456e+02 -4.06391e+02 Constr. rmsd 3.04899e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36510999 vol min/aver 0.343! load imb.: force 10.2% pme mesh/force 1.071 Step Time 36511000 73022.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52203e+03 2.44853e+04 1.78264e+04 1.85499e+02 3.40925e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62307e+04 -1.91873e+03 -2.59381e+05 6.03212e+02 -1.44037e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61453e+04 -8.78920e+04 1.29960e+06 3.00522e+02 -7.09438e+01 Constr. rmsd 3.06891e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36511999 vol min/aver 0.345! load imb.: force 10.3% pme mesh/force 1.069 Step Time 36512000 73024.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42741e+03 2.43905e+04 1.80311e+04 2.23187e+02 3.49804e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59849e+04 -2.26319e+03 -2.59126e+05 6.13508e+02 -1.44220e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54851e+04 -8.87351e+04 1.29965e+06 2.96988e+02 1.29719e+02 Constr. rmsd 3.07995e-06 DD step 36512999 vol min/aver 0.344 load imb.: force 13.1% pme mesh/force 1.080 Step Time 36513000 73026.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38853e+03 2.42978e+04 1.80294e+04 1.68065e+02 3.49098e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60976e+04 -2.43255e+03 -2.59109e+05 6.36549e+02 -1.44432e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57523e+04 -8.86798e+04 1.29975e+06 2.98418e+02 3.58755e+02 Constr. rmsd 3.06679e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36513999 vol min/aver 0.347! load imb.: force 9.5% pme mesh/force 1.094 Step Time 36514000 73028.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43890e+03 2.45087e+04 1.81770e+04 1.91878e+02 3.49969e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60627e+04 -2.94167e+03 -2.58034e+05 6.09137e+02 -1.43488e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45777e+04 -8.89103e+04 1.29975e+06 2.92131e+02 3.21421e+01 Constr. rmsd 3.06538e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36514999 vol min/aver 0.343! load imb.: force 10.5% pme mesh/force 1.051 Step Time 36515000 73030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41632e+03 2.44790e+04 1.82347e+04 1.71327e+02 3.44984e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59139e+04 -2.12164e+03 -2.58112e+05 6.35324e+02 -1.42933e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55147e+04 -8.74186e+04 1.29985e+06 2.97147e+02 1.45780e+02 Constr. rmsd 3.01428e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36515999 vol min/aver 0.339! load imb.: force 9.0% pme mesh/force 1.051 Step Time 36516000 73032.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50258e+03 2.47524e+04 1.80309e+04 1.68863e+02 3.42852e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57103e+04 -2.23971e+03 -2.59527e+05 6.31759e+02 -1.44542e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56442e+04 -8.88975e+04 1.29999e+06 2.97840e+02 1.56636e+02 Constr. rmsd 3.05596e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36516999 vol min/aver 0.345! load imb.: force 10.2% pme mesh/force 1.059 Step Time 36517000 73034.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37791e+03 2.42268e+04 1.80367e+04 1.74518e+02 3.46578e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61192e+04 -1.99059e+03 -2.60170e+05 6.16943e+02 -1.45143e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50121e+04 -9.01305e+04 1.30000e+06 2.94456e+02 -2.08496e+02 Constr. rmsd 3.08278e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36517999 vol min/aver 0.345! load imb.: force 12.2% pme mesh/force 1.049 Step Time 36518000 73036.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52923e+03 2.40006e+04 1.78996e+04 1.89897e+02 3.36652e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61022e+04 -2.66605e+03 -2.59114e+05 6.04348e+02 -1.45088e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51948e+04 -8.98931e+04 1.30010e+06 2.95434e+02 5.58212e+00 Constr. rmsd 2.92028e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36518999 vol min/aver 0.354! load imb.: force 15.1% pme mesh/force 1.110 Step Time 36519000 73038.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48021e+03 2.40077e+04 1.80410e+04 1.65186e+02 3.45003e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58450e+04 -2.14542e+03 -2.59394e+05 6.05673e+02 -1.44944e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50196e+04 -8.99246e+04 1.30007e+06 2.94496e+02 -1.27463e+02 Constr. rmsd 2.97366e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36519999 vol min/aver 0.340! load imb.: force 12.9% pme mesh/force 1.044 Step Time 36520000 73040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49423e+03 2.46107e+04 1.80512e+04 1.60492e+02 3.37093e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60252e+04 -3.06011e+03 -2.58506e+05 5.94877e+02 -1.44258e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56250e+04 -8.86334e+04 1.30008e+06 2.97737e+02 6.03741e+01 Constr. rmsd 3.03919e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36520999 vol min/aver 0.347! load imb.: force 9.7% pme mesh/force 1.043 Step Time 36521000 73042.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53720e+03 2.46803e+04 1.79640e+04 2.02949e+02 3.49410e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59116e+04 -2.76671e+03 -2.58918e+05 6.16074e+02 -1.44279e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55099e+04 -8.87687e+04 1.30024e+06 2.97121e+02 -4.00371e+01 Constr. rmsd 3.02525e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36521999 vol min/aver 0.345! load imb.: force 10.1% pme mesh/force 1.057 Step Time 36522000 73044.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46843e+03 2.46620e+04 1.79516e+04 1.97269e+02 3.42857e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59191e+04 -2.88788e+03 -2.57992e+05 6.26038e+02 -1.43627e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52062e+04 -8.84205e+04 1.30013e+06 2.95495e+02 1.33289e+02 Constr. rmsd 2.89845e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 36522999 vol min/aver 0.349! load imb.: force 10.8% pme mesh/force 1.077 Step Time 36523000 73046.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53595e+03 2.43289e+04 1.81323e+04 1.69329e+02 3.46062e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61505e+04 -2.08488e+03 -2.59051e+05 6.24780e+02 -1.43733e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49569e+04 -8.87762e+04 1.30019e+06 2.94161e+02 2.19743e+02 Constr. rmsd 3.03148e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 36523999 vol min/aver 0.344! load imb.: force 10.0% pme mesh/force 1.068 Step Time 36524000 73048.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39782e+03 2.43885e+04 1.79499e+04 2.14435e+02 3.34515e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59643e+04 -2.35161e+03 -2.58927e+05 5.83653e+02 -1.44435e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55352e+04 -8.88995e+04 1.30026e+06 2.97256e+02 -2.98760e+02 Constr. rmsd 3.04503e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36524999 vol min/aver 0.337! load imb.: force 14.8% pme mesh/force 1.065 Step Time 36525000 73050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50193e+03 2.43943e+04 1.82110e+04 2.00294e+02 3.48818e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59229e+04 -3.04498e+03 -2.58312e+05 6.38211e+02 -1.44000e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57422e+04 -8.82580e+04 1.30054e+06 2.98364e+02 -4.03477e+01 Constr. rmsd 2.98948e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 36525999 vol min/aver 0.338! load imb.: force 9.9% pme mesh/force 1.055 Step Time 36526000 73052.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40333e+03 2.42725e+04 1.81194e+04 1.94090e+02 3.42343e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59769e+04 -2.48271e+03 -2.59483e+05 6.38201e+02 -1.44938e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54296e+04 -8.95085e+04 1.30048e+06 2.96691e+02 2.21205e+02 Constr. rmsd 3.09467e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36526999 vol min/aver 0.343! load imb.: force 13.1% pme mesh/force 1.052 Step Time 36527000 73054.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38137e+03 2.42448e+04 1.81555e+04 1.86686e+02 3.53064e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60513e+04 -2.40015e+03 -2.60116e+05 6.02238e+02 -1.45364e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47040e+04 -9.06600e+04 1.30056e+06 2.92807e+02 -1.37873e+01 Constr. rmsd 2.89257e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36527999 vol min/aver 0.338! load imb.: force 18.5% pme mesh/force 1.094 Step Time 36528000 73056.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49096e+03 2.42705e+04 1.80496e+04 1.67700e+02 3.43820e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59715e+04 -1.74125e+03 -2.59864e+05 6.38214e+02 -1.44579e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51872e+04 -8.93915e+04 1.30051e+06 2.95394e+02 3.27286e+02 Constr. rmsd 3.01087e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 36528999 vol min/aver 0.344! load imb.: force 13.5% pme mesh/force 1.051 Step Time 36529000 73058.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44113e+03 2.42487e+04 1.80411e+04 1.89166e+02 3.44792e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60374e+04 -1.97525e+03 -2.60154e+05 6.15941e+02 -1.45108e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57113e+04 -8.93967e+04 1.30067e+06 2.98199e+02 1.73911e+02 Constr. rmsd 3.07282e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36529999 vol min/aver 0.326! load imb.: force 9.4% pme mesh/force 1.107 Step Time 36530000 73060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45422e+03 2.45745e+04 1.79678e+04 1.96640e+02 3.41820e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60171e+04 -2.31877e+03 -2.59154e+05 5.82811e+02 -1.44261e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42785e+04 -8.99828e+04 1.30054e+06 2.90530e+02 4.68573e+01 Constr. rmsd 2.83793e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 36530999 vol min/aver 0.331! load imb.: force 11.3% pme mesh/force 1.045 Step Time 36531000 73062.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37737e+03 2.45261e+04 1.79734e+04 1.72547e+02 3.37624e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58822e+04 -2.38268e+03 -2.59245e+05 6.15778e+02 -1.44704e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45107e+04 -9.01933e+04 1.30062e+06 2.91772e+02 -8.14597e+01 Constr. rmsd 2.97195e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36531999 vol min/aver 0.338! load imb.: force 10.4% pme mesh/force 1.097 Step Time 36532000 73064.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64012e+03 2.44690e+04 1.82227e+04 2.02698e+02 3.51796e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63658e+04 -2.38921e+03 -2.59742e+05 6.45534e+02 -1.44067e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53890e+04 -8.86784e+04 1.30058e+06 2.96474e+02 2.57269e+02 Constr. rmsd 3.02199e-06 DD step 36532999 vol min/aver 0.342 load imb.: force 8.2% pme mesh/force 1.081 Step Time 36533000 73066.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41904e+03 2.43818e+04 1.81458e+04 2.31413e+02 3.58815e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62201e+04 -1.96280e+03 -2.59423e+05 5.97202e+02 -1.43802e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55031e+04 -8.82988e+04 1.30068e+06 2.97085e+02 -1.33558e+02 Constr. rmsd 3.03361e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36533999 vol min/aver 0.330! load imb.: force 11.5% pme mesh/force 1.140 Step Time 36534000 73068.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40456e+03 2.41263e+04 1.80432e+04 1.71497e+02 3.51061e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61884e+04 -2.61370e+03 -2.58936e+05 5.92872e+02 -1.44512e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58595e+04 -8.86529e+04 1.30053e+06 2.98992e+02 2.41942e+02 Constr. rmsd 3.12709e-06 DD step 36534999 vol min/aver 0.330 load imb.: force 10.0% pme mesh/force 1.095 Step Time 36535000 73070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47785e+03 2.44060e+04 1.80048e+04 1.75122e+02 3.36468e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61958e+04 -3.16529e+03 -2.58655e+05 5.96859e+02 -1.44599e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54454e+04 -8.91540e+04 1.30076e+06 2.96776e+02 2.73543e+02 Constr. rmsd 3.02603e-06 DD step 36535999 vol min/aver 0.319 load imb.: force 17.6% pme mesh/force 1.074 Step Time 36536000 73072.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51990e+03 2.42546e+04 1.81050e+04 1.42956e+02 3.39800e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60748e+04 -1.80244e+03 -2.59908e+05 5.94380e+02 -1.44621e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42657e+04 -9.03551e+04 1.30089e+06 2.90461e+02 7.93752e+00 Constr. rmsd 2.87164e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36536999 vol min/aver 0.320! load imb.: force 9.7% pme mesh/force 1.130 Step Time 36537000 73074.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51846e+03 2.41257e+04 1.77855e+04 1.83624e+02 3.34300e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59591e+04 -2.01944e+03 -2.59615e+05 6.04790e+02 -1.45115e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55064e+04 -8.96082e+04 1.30078e+06 2.97102e+02 2.05827e+02 Constr. rmsd 3.05604e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 36537999 vol min/aver 0.305! load imb.: force 9.7% pme mesh/force 1.051 Step Time 36538000 73076.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47462e+03 2.44182e+04 1.79259e+04 1.67325e+02 3.45255e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59988e+04 -2.55567e+03 -2.59088e+05 6.21220e+02 -1.44585e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50431e+04 -8.95414e+04 1.30081e+06 2.94622e+02 -2.71610e+02 Constr. rmsd 3.09886e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 36538999 vol min/aver 0.313! load imb.: force 8.8% pme mesh/force 1.094 Step Time 36539000 73078.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66590e+03 2.43631e+04 1.79283e+04 1.82772e+02 3.39362e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61413e+04 -2.60665e+03 -2.59274e+05 6.11079e+02 -1.44595e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49458e+04 -8.96489e+04 1.30087e+06 2.94102e+02 -4.22166e+02 Constr. rmsd 2.99733e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 36539999 vol min/aver 0.334! load imb.: force 11.1% pme mesh/force 1.114 Step Time 36540000 73080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48847e+03 2.40620e+04 1.79699e+04 1.79283e+02 3.51384e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59582e+04 -2.66747e+03 -2.59303e+05 5.91093e+02 -1.45207e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53507e+04 -8.98566e+04 1.30091e+06 2.96269e+02 1.65467e+02 Constr. rmsd 3.13216e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36540999 vol min/aver 0.332! load imb.: force 11.6% pme mesh/force 1.072 Step Time 36541000 73082.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58338e+03 2.44672e+04 1.81050e+04 2.04096e+02 3.45547e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58184e+04 -2.40363e+03 -2.59721e+05 6.35149e+02 -1.44856e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51597e+04 -8.96958e+04 1.30106e+06 2.95247e+02 1.65307e+02 Constr. rmsd 2.98306e-06 DD step 36541999 vol min/aver 0.344 load imb.: force 10.1% pme mesh/force 1.104 Step Time 36542000 73084.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53251e+03 2.44569e+04 1.80816e+04 1.65684e+02 3.53242e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59094e+04 -2.39808e+03 -2.59505e+05 6.32346e+02 -1.44592e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48674e+04 -8.97245e+04 1.30117e+06 2.93682e+02 1.83653e+02 Constr. rmsd 3.00601e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36542999 vol min/aver 0.340! load imb.: force 10.0% pme mesh/force 1.077 Step Time 36543000 73086.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45489e+03 2.42364e+04 1.80229e+04 1.56460e+02 3.53158e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58135e+04 -2.24627e+03 -2.59575e+05 6.17610e+02 -1.44988e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51614e+04 -8.98269e+04 1.30127e+06 2.95255e+02 7.02156e+02 Constr. rmsd 3.04950e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36543999 vol min/aver 0.346! load imb.: force 11.2% pme mesh/force 1.104 Step Time 36544000 73088.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44490e+03 2.44305e+04 1.80128e+04 2.14666e+02 3.58562e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60460e+04 -2.58369e+03 -2.59527e+05 6.09830e+02 -1.44766e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55556e+04 -8.92104e+04 1.30128e+06 2.97366e+02 5.76318e+02 Constr. rmsd 2.92950e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36544999 vol min/aver 0.347! load imb.: force 13.2% pme mesh/force 1.030 Step Time 36545000 73090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62864e+03 2.42014e+04 1.80705e+04 2.06392e+02 3.59197e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62463e+04 -2.32637e+03 -2.59336e+05 5.84663e+02 -1.44132e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54911e+04 -8.86410e+04 1.30133e+06 2.97021e+02 1.39143e+01 Constr. rmsd 3.04863e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36545999 vol min/aver 0.351! load imb.: force 10.3% pme mesh/force 1.116 Step Time 36546000 73092.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54756e+03 2.41558e+04 1.78948e+04 2.21361e+02 3.38666e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59260e+04 -2.78331e+03 -2.59838e+05 5.98168e+02 -1.45891e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54923e+04 -9.03987e+04 1.30129e+06 2.97027e+02 -2.26452e+02 Constr. rmsd 2.85492e-06 DD step 36546999 vol min/aver 0.338 load imb.: force 12.9% pme mesh/force 1.128 Step Time 36547000 73094.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58429e+03 2.38568e+04 1.79281e+04 1.92629e+02 3.44605e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59573e+04 -1.90144e+03 -2.59574e+05 6.27537e+02 -1.44883e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57319e+04 -8.91507e+04 1.30126e+06 2.98309e+02 8.92969e+01 Constr. rmsd 3.12152e-06 DD step 36547999 vol min/aver 0.336 load imb.: force 10.2% pme mesh/force 1.086 Step Time 36548000 73096.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46008e+03 2.46553e+04 1.78120e+04 1.76821e+02 3.45857e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58454e+04 -2.45671e+03 -2.58936e+05 6.32835e+02 -1.44352e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48171e+04 -8.95345e+04 1.30114e+06 2.93413e+02 -1.32984e+02 Constr. rmsd 2.99478e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36548999 vol min/aver 0.359! load imb.: force 12.1% pme mesh/force 1.098 Step Time 36549000 73098.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37353e+03 2.49768e+04 1.81254e+04 1.80558e+02 3.48327e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57206e+04 -2.91779e+03 -2.57771e+05 6.11625e+02 -1.43217e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48848e+04 -8.83324e+04 1.30116e+06 2.93775e+02 3.45196e+01 Constr. rmsd 2.93469e-06 DD step 36549999 vol min/aver 0.349 load imb.: force 8.8% pme mesh/force 1.065 Step Time 36550000 73100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52441e+03 2.41737e+04 1.81182e+04 1.76048e+02 3.49334e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60389e+04 -1.94063e+03 -2.59703e+05 5.91704e+02 -1.44527e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51474e+04 -8.93800e+04 1.30127e+06 2.95181e+02 1.44044e+02 Constr. rmsd 2.88881e-06 DD step 36550999 vol min/aver 0.353 load imb.: force 6.5% pme mesh/force 1.073 Step Time 36551000 73102.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55369e+03 2.45624e+04 1.79537e+04 1.85924e+02 3.38033e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60110e+04 -2.29237e+03 -2.59590e+05 6.29811e+02 -1.44606e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56100e+04 -8.89957e+04 1.30144e+06 2.97657e+02 -1.30930e+02 Constr. rmsd 3.05776e-06 DD step 36551999 vol min/aver 0.349 load imb.: force 8.7% pme mesh/force 1.103 Step Time 36552000 73104.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58072e+03 2.43259e+04 1.80800e+04 1.84168e+02 3.46518e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61305e+04 -2.29961e+03 -2.59577e+05 5.84697e+02 -1.44526e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51363e+04 -8.93893e+04 1.30147e+06 2.95121e+02 2.55474e+02 Constr. rmsd 2.97456e-06 DD step 36552999 vol min/aver 0.350 load imb.: force 13.6% pme mesh/force 1.050 Step Time 36553000 73106.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34932e+03 2.45096e+04 1.80226e+04 1.64437e+02 3.54032e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62480e+04 -2.70831e+03 -2.58912e+05 6.44104e+02 -1.44142e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54027e+04 -8.87389e+04 1.30151e+06 2.96547e+02 -2.18264e+02 Constr. rmsd 3.04927e-06 DD step 36553999 vol min/aver 0.328 load imb.: force 9.2% pme mesh/force 1.104 Step Time 36554000 73108.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55933e+03 2.44645e+04 1.80129e+04 1.75356e+02 3.39057e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60501e+04 -2.25879e+03 -2.59519e+05 6.21851e+02 -1.44503e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47848e+04 -8.97185e+04 1.30152e+06 2.93240e+02 1.84618e+02 Constr. rmsd 3.40397e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 36554999 vol min/aver 0.317! load imb.: force 9.2% pme mesh/force 1.066 Step Time 36555000 73110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56581e+03 2.42975e+04 1.80921e+04 1.70168e+02 3.50013e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58698e+04 -2.77062e+03 -2.58700e+05 5.89199e+02 -1.44386e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51489e+04 -8.92375e+04 1.30152e+06 2.95189e+02 -3.11469e+02 Constr. rmsd 3.01217e-06 DD step 36555999 vol min/aver 0.341 load imb.: force 10.6% pme mesh/force 1.083 Step Time 36556000 73112.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40689e+03 2.46644e+04 1.82892e+04 2.41335e+02 3.55090e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57130e+04 -2.57740e+03 -2.58536e+05 6.22784e+02 -1.43625e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55891e+04 -8.80354e+04 1.30152e+06 2.97545e+02 1.13916e+02 Constr. rmsd 2.95034e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36556999 vol min/aver 0.366! load imb.: force 9.6% pme mesh/force 1.094 Step Time 36557000 73114.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50831e+03 2.44119e+04 1.81505e+04 1.99254e+02 3.42709e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59302e+04 -2.19509e+03 -2.59145e+05 6.18015e+02 -1.44095e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49977e+04 -8.90976e+04 1.30154e+06 2.94379e+02 -4.11811e+01 Constr. rmsd 2.93868e-06 DD step 36557999 vol min/aver 0.326 load imb.: force 11.3% pme mesh/force 1.068 Step Time 36558000 73116.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36352e+03 2.42579e+04 1.79613e+04 1.67881e+02 3.44700e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57434e+04 -1.86215e+03 -2.60218e+05 6.62340e+02 -1.45477e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46856e+04 -9.07910e+04 1.30156e+06 2.92709e+02 1.95390e+02 Constr. rmsd 2.93541e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36558999 vol min/aver 0.334! load imb.: force 9.5% pme mesh/force 1.099 Step Time 36559000 73118.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42628e+03 2.47012e+04 1.80389e+04 1.88247e+02 3.53035e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59186e+04 -2.67943e+03 -2.58488e+05 6.33407e+02 -1.43731e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54101e+04 -8.83205e+04 1.30149e+06 2.96587e+02 9.57195e+01 Constr. rmsd 2.97295e-06 DD step 36559999 vol min/aver 0.331 load imb.: force 8.2% pme mesh/force 1.110 Step Time 36560000 73120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57791e+03 2.47634e+04 1.81857e+04 1.77674e+02 3.40888e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59294e+04 -2.66197e+03 -2.58171e+05 6.29919e+02 -1.43160e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64247e+04 -8.67352e+04 1.30147e+06 3.02018e+02 4.07635e+01 Constr. rmsd 3.03504e-06 DD step 36560999 vol min/aver 0.353 load imb.: force 7.6% pme mesh/force 1.104 Step Time 36561000 73122.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55219e+03 2.44758e+04 1.80977e+04 1.36359e+02 3.46920e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59372e+04 -2.44767e+03 -2.58409e+05 6.02141e+02 -1.43586e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56334e+04 -8.79531e+04 1.30161e+06 2.97782e+02 5.13291e+02 Constr. rmsd 2.93862e-06 DD step 36561999 vol min/aver 0.341 load imb.: force 10.6% pme mesh/force 1.097 Step Time 36562000 73124.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41500e+03 2.42524e+04 1.81498e+04 1.93437e+02 3.47517e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59128e+04 -1.79824e+03 -2.59897e+05 5.94950e+02 -1.44702e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57028e+04 -8.89988e+04 1.30175e+06 2.98153e+02 3.43449e+02 Constr. rmsd 3.02613e-06 DD step 36562999 vol min/aver 0.338 load imb.: force 10.7% pme mesh/force 1.069 Step Time 36563000 73126.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44338e+03 2.45179e+04 1.81717e+04 1.93737e+02 3.48726e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57983e+04 -2.34542e+03 -2.58476e+05 5.80965e+02 -1.43628e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58438e+04 -8.77841e+04 1.30176e+06 2.98908e+02 -1.67288e+02 Constr. rmsd 3.13862e-06 DD step 36563999 vol min/aver 0.341 load imb.: force 10.8% pme mesh/force 1.128 Step Time 36564000 73128.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51131e+03 2.46001e+04 1.81642e+04 2.01048e+02 3.52658e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57847e+04 -2.12699e+03 -2.58390e+05 6.35949e+02 -1.43094e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56725e+04 -8.74210e+04 1.30167e+06 2.97991e+02 3.96741e+02 Constr. rmsd 3.05743e-06 DD step 36564999 vol min/aver 0.358 load imb.: force 8.9% pme mesh/force 1.090 Step Time 36565000 73130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56876e+03 2.44353e+04 1.81875e+04 1.98851e+02 3.41769e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58912e+04 -2.07324e+03 -2.58022e+05 6.29241e+02 -1.42766e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60970e+04 -8.66692e+04 1.30172e+06 3.00263e+02 2.74541e+02 Constr. rmsd 3.10795e-06 DD step 36565999 vol min/aver 0.363 load imb.: force 7.9% pme mesh/force 1.099 Step Time 36566000 73132.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59158e+03 2.43047e+04 1.79804e+04 1.67415e+02 3.43144e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59376e+04 -2.74481e+03 -2.58134e+05 5.87665e+02 -1.43878e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48333e+04 -8.90444e+04 1.30181e+06 2.93499e+02 -3.04516e+02 Constr. rmsd 2.99260e-06 DD step 36566999 vol min/aver 0.363 load imb.: force 8.2% pme mesh/force 1.091 Step Time 36567000 73134.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43283e+03 2.42190e+04 1.78980e+04 1.66593e+02 3.43623e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60715e+04 -2.80344e+03 -2.59012e+05 6.20061e+02 -1.44972e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48466e+04 -9.01252e+04 1.30191e+06 2.93571e+02 1.32683e+02 Constr. rmsd 2.89909e-06 DD step 36567999 vol min/aver 0.351 load imb.: force 10.2% pme mesh/force 1.110 Step Time 36568000 73136.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31905e+03 2.45697e+04 1.81488e+04 1.82445e+02 3.48775e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58420e+04 -2.64584e+03 -2.59087e+05 6.08210e+02 -1.44575e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59279e+04 -8.86470e+04 1.30197e+06 2.99358e+02 9.93547e+01 Constr. rmsd 3.04529e-06 DD step 36568999 vol min/aver 0.347 load imb.: force 11.6% pme mesh/force 1.116 Step Time 36569000 73138.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38999e+03 2.44247e+04 1.81161e+04 1.89705e+02 3.53179e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57433e+04 -1.52949e+03 -2.59551e+05 6.30726e+02 -1.44054e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50227e+04 -8.90313e+04 1.30194e+06 2.94513e+02 9.61433e+02 Constr. rmsd 2.93251e-06 DD step 36569999 vol min/aver 0.345 load imb.: force 8.9% pme mesh/force 1.078 Step Time 36570000 73140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56209e+03 2.42904e+04 1.80598e+04 1.88259e+02 3.47161e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57849e+04 -2.42216e+03 -2.58859e+05 6.20507e+02 -1.44303e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54938e+04 -8.88096e+04 1.30201e+06 2.97035e+02 -3.43406e+00 Constr. rmsd 2.94953e-06 DD step 36570999 vol min/aver 0.353 load imb.: force 9.5% pme mesh/force 1.104 Step Time 36571000 73142.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49790e+03 2.45699e+04 1.81542e+04 1.91216e+02 3.47267e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58830e+04 -2.42244e+03 -2.58427e+05 6.22928e+02 -1.43457e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48419e+04 -8.86154e+04 1.30201e+06 2.93545e+02 4.33427e+02 Constr. rmsd 3.02550e-06 DD step 36571999 vol min/aver 0.350 load imb.: force 11.1% pme mesh/force 1.068 Step Time 36572000 73144.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50065e+03 2.45418e+04 1.80620e+04 2.00598e+02 3.54152e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59385e+04 -2.43756e+03 -2.59364e+05 6.30095e+02 -1.44386e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53540e+04 -8.90324e+04 1.30206e+06 2.96286e+02 1.86329e+02 Constr. rmsd 3.05489e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36572999 vol min/aver 0.336! load imb.: force 8.6% pme mesh/force 1.103 Step Time 36573000 73146.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55598e+03 2.42010e+04 1.78946e+04 1.59902e+02 3.41578e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58071e+04 -1.32347e+03 -2.59814e+05 6.11195e+02 -1.44492e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53344e+04 -8.91574e+04 1.30205e+06 2.96182e+02 3.57853e+02 Constr. rmsd 2.93923e-06 DD step 36573999 vol min/aver 0.336 load imb.: force 9.8% pme mesh/force 1.082 Step Time 36574000 73148.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53985e+03 2.38639e+04 1.80495e+04 2.05100e+02 3.33519e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60966e+04 -2.07887e+03 -2.59876e+05 6.40908e+02 -1.45224e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54068e+04 -8.98169e+04 1.30207e+06 2.96569e+02 -8.99849e+01 Constr. rmsd 2.94762e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 36574999 vol min/aver 0.363! load imb.: force 10.4% pme mesh/force 1.091 Step Time 36575000 73150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37540e+03 2.44519e+04 1.79912e+04 1.85204e+02 3.37743e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57684e+04 -2.09659e+03 -2.59343e+05 6.11842e+02 -1.44679e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52133e+04 -8.94653e+04 1.30215e+06 2.95533e+02 -2.95031e+01 Constr. rmsd 2.99938e-06 DD step 36575999 vol min/aver 0.334 load imb.: force 7.8% pme mesh/force 1.131 Step Time 36576000 73152.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60369e+03 2.47373e+04 1.79849e+04 1.91008e+02 3.43065e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58577e+04 -2.18709e+03 -2.58952e+05 6.18758e+02 -1.43715e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57768e+04 -8.79384e+04 1.30227e+06 2.98549e+02 -8.28920e+01 Constr. rmsd 3.00862e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36576999 vol min/aver 0.328! load imb.: force 10.6% pme mesh/force 1.112 Step Time 36577000 73154.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55340e+03 2.42597e+04 1.79103e+04 1.69425e+02 3.43918e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59453e+04 -2.05341e+03 -2.59639e+05 6.35132e+02 -1.44780e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44968e+04 -9.02828e+04 1.30226e+06 2.91698e+02 2.69908e+02 Constr. rmsd 2.91072e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36577999 vol min/aver 0.335! load imb.: force 11.0% pme mesh/force 1.117 Step Time 36578000 73156.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49595e+03 2.44065e+04 1.81904e+04 1.76065e+02 3.33231e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57032e+04 -1.91064e+03 -2.59892e+05 5.92606e+02 -1.44906e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45166e+04 -9.03894e+04 1.30231e+06 2.91804e+02 -3.67840e+02 Constr. rmsd 2.89401e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36578999 vol min/aver 0.351! load imb.: force 7.2% pme mesh/force 1.147 Step Time 36579000 73158.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34925e+03 2.41750e+04 1.80328e+04 1.64247e+02 3.40021e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59378e+04 -2.57623e+03 -2.58618e+05 6.84077e+02 -1.44451e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52063e+04 -8.92449e+04 1.30238e+06 2.95496e+02 -2.62555e+02 Constr. rmsd 3.07584e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36579999 vol min/aver 0.345! load imb.: force 10.4% pme mesh/force 1.082 Step Time 36580000 73160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32415e+03 2.43080e+04 1.81400e+04 2.12425e+02 3.40568e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57442e+04 -2.18725e+03 -2.59375e+05 6.64385e+02 -1.44764e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49720e+04 -8.97916e+04 1.30244e+06 2.94242e+02 1.05379e+02 Constr. rmsd 3.01208e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36580999 vol min/aver 0.338! load imb.: force 10.8% pme mesh/force 1.093 Step Time 36581000 73162.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43064e+03 2.48440e+04 1.79927e+04 2.06258e+02 3.39887e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58394e+04 -2.56415e+03 -2.58598e+05 6.65696e+02 -1.43785e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54396e+04 -8.83450e+04 1.30249e+06 2.96745e+02 1.55508e+02 Constr. rmsd 2.95996e-06 DD step 36581999 vol min/aver 0.350 load imb.: force 10.9% pme mesh/force 1.090 Step Time 36582000 73164.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60080e+03 2.45660e+04 1.79879e+04 1.88542e+02 3.43188e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58547e+04 -2.28580e+03 -2.59248e+05 6.36066e+02 -1.44268e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61835e+04 -8.80842e+04 1.30241e+06 3.00726e+02 1.75955e+02 Constr. rmsd 3.09268e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36582999 vol min/aver 0.351! load imb.: force 8.8% pme mesh/force 1.094 Step Time 36583000 73166.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52912e+03 2.40969e+04 1.79725e+04 1.52457e+02 3.34153e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59398e+04 -1.91695e+03 -2.60032e+05 6.04021e+02 -1.45313e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56651e+04 -8.96476e+04 1.30240e+06 2.97952e+02 -2.49000e+02 Constr. rmsd 2.97288e-06 DD step 36583999 vol min/aver 0.342 load imb.: force 9.8% pme mesh/force 1.101 Step Time 36584000 73168.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49496e+03 2.48419e+04 1.79527e+04 1.81008e+02 3.28773e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58114e+04 -2.10750e+03 -2.59001e+05 6.74537e+02 -1.43865e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60458e+04 -8.78188e+04 1.30245e+06 2.99989e+02 2.51834e+02 Constr. rmsd 2.97281e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36584999 vol min/aver 0.341! load imb.: force 12.1% pme mesh/force 1.121 Step Time 36585000 73170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53066e+03 2.43354e+04 1.81692e+04 2.03133e+02 3.45527e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56944e+04 -1.67723e+03 -2.59485e+05 5.99672e+02 -1.44175e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56669e+04 -8.85077e+04 1.30232e+06 2.97961e+02 -2.40190e+02 Constr. rmsd 2.95561e-06 DD step 36585999 vol min/aver 0.357 load imb.: force 10.7% pme mesh/force 1.063 Step Time 36586000 73172.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37643e+03 2.42785e+04 1.79359e+04 1.65378e+02 3.40733e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60640e+04 -2.34868e+03 -2.58909e+05 6.00208e+02 -1.44430e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52210e+04 -8.92089e+04 1.30228e+06 2.95575e+02 -2.92631e+01 Constr. rmsd 2.96149e-06 DD step 36586999 vol min/aver 0.352 load imb.: force 11.6% pme mesh/force 1.066 Step Time 36587000 73174.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52900e+03 2.41164e+04 1.79411e+04 1.69049e+02 3.42640e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60245e+04 -2.05753e+03 -2.59367e+05 5.91025e+02 -1.44627e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53987e+04 -8.92286e+04 1.30224e+06 2.96526e+02 -4.12782e+02 Constr. rmsd 3.12928e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 36587999 vol min/aver 0.327! load imb.: force 7.2% pme mesh/force 1.108 Step Time 36588000 73176.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44076e+03 2.42486e+04 1.79148e+04 1.98489e+02 3.41654e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61626e+04 -2.50849e+03 -2.58234e+05 6.42529e+02 -1.43718e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55245e+04 -8.81939e+04 1.30232e+06 2.97199e+02 -2.16837e+01 Constr. rmsd 2.98703e-06 DD step 36588999 vol min/aver 0.329 load imb.: force 16.7% pme mesh/force 1.028 Step Time 36589000 73178.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44431e+03 2.43763e+04 1.80418e+04 1.55687e+02 3.50798e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63095e+04 -2.79860e+03 -2.58190e+05 6.58095e+02 -1.43495e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54283e+04 -8.80665e+04 1.30236e+06 2.96684e+02 8.91482e+01 Constr. rmsd 3.09995e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36589999 vol min/aver 0.352! load imb.: force 11.9% pme mesh/force 1.091 Step Time 36590000 73180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58780e+03 2.43141e+04 1.82182e+04 1.73038e+02 3.48513e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60330e+04 -2.18059e+03 -2.59097e+05 6.51432e+02 -1.43815e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60838e+04 -8.77309e+04 1.30250e+06 3.00193e+02 -2.71617e+02 Constr. rmsd 3.06083e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36590999 vol min/aver 0.337! load imb.: force 10.0% pme mesh/force 1.085 Step Time 36591000 73182.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55216e+03 2.44876e+04 1.79679e+04 1.85531e+02 3.38580e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61606e+04 -1.75388e+03 -2.59832e+05 6.11703e+02 -1.44235e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50931e+04 -8.91415e+04 1.30269e+06 2.94890e+02 2.56741e+02 Constr. rmsd 3.02487e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36591999 vol min/aver 0.331! load imb.: force 10.3% pme mesh/force 1.102 Step Time 36592000 73184.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56948e+03 2.41720e+04 1.79631e+04 1.53144e+02 3.27368e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60737e+04 -1.84814e+03 -2.59583e+05 5.93648e+02 -1.44632e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47618e+04 -8.98704e+04 1.30255e+06 2.93117e+02 2.51675e+01 Constr. rmsd 2.87432e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36592999 vol min/aver 0.342! load imb.: force 13.2% pme mesh/force 1.090 Step Time 36593000 73186.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55757e+03 2.42472e+04 1.79527e+04 2.23455e+02 3.47425e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62312e+04 -2.28055e+03 -2.59037e+05 5.86579e+02 -1.44045e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55021e+04 -8.85425e+04 1.30259e+06 2.97079e+02 -1.72699e+00 Constr. rmsd 2.96672e-06 DD step 36593999 vol min/aver 0.334 load imb.: force 9.3% pme mesh/force 1.093 Step Time 36594000 73188.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46112e+03 2.42827e+04 1.80945e+04 2.25004e+02 3.48503e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62055e+04 -2.09318e+03 -2.59104e+05 5.95264e+02 -1.43848e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54793e+04 -8.83686e+04 1.30279e+06 2.96957e+02 1.35775e+02 Constr. rmsd 3.03424e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36594999 vol min/aver 0.328! load imb.: force 12.7% pme mesh/force 1.090 Step Time 36595000 73190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54930e+03 2.45106e+04 1.80361e+04 1.81710e+02 3.55909e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62025e+04 -1.95646e+03 -2.59261e+05 6.19622e+02 -1.43559e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54692e+04 -8.80897e+04 1.30289e+06 2.96903e+02 2.22607e+02 Constr. rmsd 3.06492e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36595999 vol min/aver 0.335! load imb.: force 11.5% pme mesh/force 1.081 Step Time 36596000 73192.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58392e+03 2.43373e+04 1.81300e+04 1.79108e+02 3.43724e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57826e+04 -1.87284e+03 -2.58861e+05 5.86482e+02 -1.43697e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51957e+04 -8.85015e+04 1.30276e+06 2.95439e+02 6.25140e+01 Constr. rmsd 2.92520e-06 DD step 36596999 vol min/aver 0.349 load imb.: force 8.9% pme mesh/force 1.073 Step Time 36597000 73194.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51244e+03 2.43124e+04 1.80750e+04 2.23225e+02 3.52919e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61509e+04 -2.90226e+03 -2.57829e+05 6.32234e+02 -1.43296e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59114e+04 -8.73849e+04 1.30280e+06 2.99270e+02 -5.78510e+02 Constr. rmsd 3.09255e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 36597999 vol min/aver 0.343! load imb.: force 11.6% pme mesh/force 1.085 Step Time 36598000 73196.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62719e+03 2.46751e+04 1.82317e+04 1.56993e+02 3.56576e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60992e+04 -1.35743e+03 -2.59462e+05 6.20860e+02 -1.42842e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58936e+04 -8.69487e+04 1.30282e+06 2.99175e+02 1.08890e+02 Constr. rmsd 3.19129e-06 DD step 36598999 vol min/aver 0.348 load imb.: force 12.7% pme mesh/force 1.099 Step Time 36599000 73198.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50941e+03 2.41882e+04 1.79923e+04 1.84063e+02 3.42578e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60467e+04 -2.45054e+03 -2.58549e+05 6.41873e+02 -1.44011e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51414e+04 -8.88694e+04 1.30298e+06 2.95148e+02 -1.73551e+02 Constr. rmsd 2.91815e-06 DD step 36599999 vol min/aver 0.355 load imb.: force 21.4% pme mesh/force 1.066 Step Time 36600000 73200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53505e+03 2.42937e+04 1.79874e+04 1.52870e+02 3.51469e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60290e+04 -1.18428e+03 -2.59933e+05 5.98847e+02 -1.44006e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56645e+04 -8.83411e+04 1.30298e+06 2.97949e+02 1.01907e+02 Constr. rmsd 3.02234e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 36600999 vol min/aver 0.331! load imb.: force 12.1% pme mesh/force 1.069 Step Time 36601000 73202.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69206e+03 2.46779e+04 1.79740e+04 1.68304e+02 3.53158e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60613e+04 -1.82338e+03 -2.59553e+05 6.39990e+02 -1.43632e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55118e+04 -8.81198e+04 1.30316e+06 2.97131e+02 1.72997e+02 Constr. rmsd 3.03600e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36601999 vol min/aver 0.334! load imb.: force 11.9% pme mesh/force 1.097 Step Time 36602000 73204.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.17945e+03 2.44941e+04 1.80806e+04 1.96174e+02 3.48960e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58531e+04 -2.02850e+03 -2.59309e+05 5.97853e+02 -1.44447e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50514e+04 -8.93956e+04 1.30325e+06 2.94667e+02 4.74397e+02 Constr. rmsd 3.00294e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36602999 vol min/aver 0.341! load imb.: force 11.6% pme mesh/force 1.093 Step Time 36603000 73206.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55446e+03 2.43136e+04 1.79324e+04 2.07218e+02 3.30663e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58275e+04 -2.50558e+03 -2.59003e+05 5.97806e+02 -1.44769e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55159e+04 -8.92531e+04 1.30331e+06 2.97153e+02 -3.27609e+02 Constr. rmsd 2.98529e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 36603999 vol min/aver 0.347! load imb.: force 10.9% pme mesh/force 1.057 Step Time 36604000 73208.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52121e+03 2.42253e+04 1.78904e+04 1.99514e+02 3.50812e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58158e+04 -1.79506e+03 -2.59816e+05 6.38660e+02 -1.44812e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47819e+04 -9.00301e+04 1.30338e+06 2.93224e+02 3.52692e+02 Constr. rmsd 2.81295e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 36604999 vol min/aver 0.344! load imb.: force 10.3% pme mesh/force 1.060 Step Time 36605000 73210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47151e+03 2.46525e+04 1.79773e+04 1.77377e+02 3.50221e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59693e+04 -2.21978e+03 -2.59625e+05 5.83207e+02 -1.44511e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50705e+04 -8.94406e+04 1.30334e+06 2.94769e+02 -2.72237e+02 Constr. rmsd 2.83645e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36605999 vol min/aver 0.336! load imb.: force 9.2% pme mesh/force 1.091 Step Time 36606000 73212.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58992e+03 2.44665e+04 1.80798e+04 1.70546e+02 3.29648e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57622e+04 -1.94111e+03 -2.59109e+05 6.04350e+02 -1.44080e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52823e+04 -8.87980e+04 1.30329e+06 2.95903e+02 -4.55185e+02 Constr. rmsd 3.02986e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36606999 vol min/aver 0.322! load imb.: force 10.5% pme mesh/force 1.094 Step Time 36607000 73214.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55074e+03 2.44690e+04 1.79766e+04 1.44523e+02 3.39713e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62719e+04 -2.64390e+03 -2.59411e+05 6.11629e+02 -1.44634e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49989e+04 -8.96349e+04 1.30343e+06 2.94386e+02 -6.07020e+02 Constr. rmsd 2.98976e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36607999 vol min/aver 0.335! load imb.: force 10.9% pme mesh/force 1.075 Step Time 36608000 73216.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52330e+03 2.46539e+04 1.81393e+04 1.80244e+02 3.39284e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59675e+04 -2.93940e+03 -2.58392e+05 6.15577e+02 -1.43859e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56673e+04 -8.81918e+04 1.30354e+06 2.97964e+02 -1.50255e+02 Constr. rmsd 3.08083e-06 DD step 36608999 vol min/aver 0.343 load imb.: force 10.4% pme mesh/force 1.080 Step Time 36609000 73218.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59848e+03 2.47722e+04 1.80104e+04 1.69176e+02 3.36804e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60931e+04 -2.40079e+03 -2.58566e+05 6.36208e+02 -1.43319e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56702e+04 -8.76485e+04 1.30356e+06 2.97979e+02 2.80495e+02 Constr. rmsd 2.94862e-06 DD step 36609999 vol min/aver 0.329 load imb.: force 14.9% pme mesh/force 1.086 Step Time 36610000 73220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62945e+03 2.45269e+04 1.80670e+04 1.66554e+02 3.40115e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60109e+04 -2.65900e+03 -2.58219e+05 6.42458e+02 -1.43434e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55164e+04 -8.79177e+04 1.30342e+06 2.97156e+02 -5.26371e+02 Constr. rmsd 3.09596e-06 DD step 36610999 vol min/aver 0.354 load imb.: force 8.2% pme mesh/force 1.109 Step Time 36611000 73222.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49984e+03 2.45738e+04 1.81894e+04 1.84744e+02 3.49823e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59558e+04 -2.35659e+03 -2.58436e+05 6.17228e+02 -1.43274e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54972e+04 -8.77768e+04 1.30350e+06 2.97053e+02 3.25514e+02 Constr. rmsd 2.95527e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 36611999 vol min/aver 0.343! load imb.: force 9.4% pme mesh/force 1.101 Step Time 36612000 73224.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45275e+03 2.41828e+04 1.80884e+04 1.99370e+02 3.49701e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60419e+04 -2.43171e+03 -2.59239e+05 6.19584e+02 -1.44589e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51505e+04 -8.94380e+04 1.30353e+06 2.95197e+02 -3.32597e+02 Constr. rmsd 2.92374e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 36612999 vol min/aver 0.345! load imb.: force 8.0% pme mesh/force 1.095 Step Time 36613000 73226.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53317e+03 2.42054e+04 1.79960e+04 1.93154e+02 3.43343e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58946e+04 -1.84153e+03 -2.60003e+05 6.30776e+02 -1.44958e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50919e+04 -8.98658e+04 1.30353e+06 2.94884e+02 1.29943e+02 Constr. rmsd 3.00481e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36613999 vol min/aver 0.332! load imb.: force 12.4% pme mesh/force 1.094 Step Time 36614000 73228.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29875e+03 2.40483e+04 1.80352e+04 1.80739e+02 3.40802e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59816e+04 -3.24802e+03 -2.58388e+05 5.95336e+02 -1.45088e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46269e+04 -9.04611e+04 1.30369e+06 2.92394e+02 -8.85831e+01 Constr. rmsd 2.92650e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 36614999 vol min/aver 0.328! load imb.: force 8.5% pme mesh/force 1.070 Step Time 36615000 73230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49601e+03 2.46531e+04 1.79189e+04 1.89613e+02 3.44345e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57591e+04 -1.93824e+03 -2.59598e+05 6.39088e+02 -1.44437e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60593e+04 -8.83773e+04 1.30369e+06 3.00062e+02 2.94244e+02 Constr. rmsd 3.03355e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 36615999 vol min/aver 0.334! load imb.: force 12.4% pme mesh/force 1.053 Step Time 36616000 73232.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42202e+03 2.41200e+04 1.78402e+04 1.75821e+02 3.37707e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58736e+04 -2.62401e+03 -2.58662e+05 5.80193e+02 -1.44897e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56531e+04 -8.92436e+04 1.30361e+06 2.97887e+02 4.56325e+01 Constr. rmsd 3.10570e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 36616999 vol min/aver 0.339! load imb.: force 9.0% pme mesh/force 1.092 Step Time 36617000 73234.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53070e+03 2.41108e+04 1.80529e+04 1.85025e+02 3.37558e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59599e+04 -2.74179e+03 -2.58422e+05 5.84739e+02 -1.44365e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53348e+04 -8.90298e+04 1.30367e+06 2.96184e+02 -6.29497e+02 Constr. rmsd 2.94883e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36617999 vol min/aver 0.305! load imb.: force 10.5% pme mesh/force 1.089 Step Time 36618000 73236.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52914e+03 2.44404e+04 1.81050e+04 1.89637e+02 3.50105e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60583e+04 -2.49117e+03 -2.58911e+05 6.73736e+02 -1.43905e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53924e+04 -8.85121e+04 1.30366e+06 2.96492e+02 -8.87105e+01 Constr. rmsd 2.95220e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36618999 vol min/aver 0.329! load imb.: force 13.1% pme mesh/force 1.107 Step Time 36619000 73238.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50808e+03 2.42581e+04 1.79366e+04 2.18149e+02 3.38326e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58621e+04 -2.54957e+03 -2.58795e+05 6.29765e+02 -1.44548e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56338e+04 -8.89145e+04 1.30373e+06 2.97784e+02 -2.82477e+02 Constr. rmsd 3.02042e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36619999 vol min/aver 0.336! load imb.: force 8.6% pme mesh/force 1.092 Step Time 36620000 73240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61104e+03 2.44034e+04 1.81358e+04 1.51965e+02 3.49190e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60042e+04 -2.55100e+03 -2.58733e+05 6.46458e+02 -1.43839e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48482e+04 -8.89907e+04 1.30378e+06 2.93579e+02 -1.61847e+02 Constr. rmsd 2.98265e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36620999 vol min/aver 0.338! load imb.: force 11.2% pme mesh/force 1.096 Step Time 36621000 73242.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44142e+03 2.46518e+04 1.79244e+04 1.98341e+02 3.38301e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60125e+04 -2.46982e+03 -2.58974e+05 6.16778e+02 -1.44215e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54482e+04 -8.87671e+04 1.30385e+06 2.96791e+02 -3.20676e+02 Constr. rmsd 2.95057e-06 DD step 36621999 vol min/aver 0.347 load imb.: force 8.6% pme mesh/force 1.067 Step Time 36622000 73244.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41806e+03 2.37491e+04 1.78716e+04 1.56418e+02 3.46672e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62882e+04 -2.13821e+03 -2.60419e+05 6.06828e+02 -1.46000e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47799e+04 -9.12203e+04 1.30388e+06 2.93213e+02 2.34142e+01 Constr. rmsd 2.91912e-06 DD step 36622999 vol min/aver 0.333 load imb.: force 12.4% pme mesh/force 1.080 Step Time 36623000 73246.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53632e+03 2.43716e+04 1.79980e+04 1.71801e+02 3.37588e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60040e+04 -2.46017e+03 -2.59459e+05 6.41642e+02 -1.44820e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48866e+04 -8.99337e+04 1.30413e+06 2.93784e+02 -2.54231e+02 Constr. rmsd 2.90909e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 36623999 vol min/aver 0.328! load imb.: force 9.6% pme mesh/force 1.076 Step Time 36624000 73248.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58306e+03 2.42818e+04 1.79033e+04 1.74444e+02 3.42901e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64383e+04 -2.80644e+03 -2.59199e+05 5.83038e+02 -1.44612e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52267e+04 -8.93857e+04 1.30407e+06 2.95605e+02 -4.03753e+02 Constr. rmsd 2.84326e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36624999 vol min/aver 0.350! load imb.: force 11.8% pme mesh/force 1.084 Step Time 36625000 73250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31989e+03 2.45042e+04 1.80618e+04 1.85420e+02 3.50227e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62212e+04 -1.93618e+03 -2.59885e+05 5.85292e+02 -1.44441e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51542e+04 -8.92868e+04 1.30406e+06 2.95217e+02 4.69422e+02 Constr. rmsd 2.98011e-06 DD step 36625999 vol min/aver 0.348 load imb.: force 10.5% pme mesh/force 1.071 Step Time 36626000 73252.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58897e+03 2.44254e+04 1.79450e+04 2.12572e+02 3.32445e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59534e+04 -2.33296e+03 -2.59295e+05 6.12785e+02 -1.44565e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45151e+04 -9.00499e+04 1.30411e+06 2.91796e+02 -5.92496e+02 Constr. rmsd 2.95732e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36626999 vol min/aver 0.347! load imb.: force 11.4% pme mesh/force 1.081 Step Time 36627000 73254.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50840e+03 2.41454e+04 1.79544e+04 1.89666e+02 3.36014e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58110e+04 -2.42338e+03 -2.59458e+05 6.16912e+02 -1.45295e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48652e+04 -9.04300e+04 1.30434e+06 2.93670e+02 9.63938e+01 Constr. rmsd 3.05206e-06 DD step 36627999 vol min/aver 0.341 load imb.: force 13.0% pme mesh/force 1.079 Step Time 36628000 73256.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49515e+03 2.41890e+04 1.78985e+04 1.64543e+02 3.34078e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59899e+04 -2.06843e+03 -2.60589e+05 6.31112e+02 -1.45948e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54076e+04 -9.05409e+04 1.30425e+06 2.96574e+02 -2.33404e+02 Constr. rmsd 2.97221e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36628999 vol min/aver 0.326! load imb.: force 10.9% pme mesh/force 1.064 Step Time 36629000 73258.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66721e+03 2.44653e+04 1.79514e+04 2.05295e+02 3.35885e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59713e+04 -2.52352e+03 -2.59640e+05 6.26605e+02 -1.44917e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54355e+04 -8.94820e+04 1.30438e+06 2.96722e+02 2.16403e+01 Constr. rmsd 3.04917e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36629999 vol min/aver 0.347! load imb.: force 9.8% pme mesh/force 1.085 Step Time 36630000 73260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41730e+03 2.38933e+04 1.79802e+04 1.69007e+02 3.47922e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62847e+04 -2.78499e+03 -2.58747e+05 6.53924e+02 -1.44654e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60266e+04 -8.86279e+04 1.30427e+06 2.99886e+02 6.32851e+01 Constr. rmsd 3.03170e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36630999 vol min/aver 0.343! load imb.: force 9.5% pme mesh/force 1.113 Step Time 36631000 73262.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51217e+03 2.41285e+04 1.79065e+04 1.46562e+02 3.40969e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60166e+04 -1.67780e+03 -2.59849e+05 6.44256e+02 -1.44762e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54429e+04 -8.93195e+04 1.30425e+06 2.96762e+02 1.57595e+02 Constr. rmsd 3.02685e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36631999 vol min/aver 0.345! load imb.: force 11.5% pme mesh/force 1.089 Step Time 36632000 73264.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54033e+03 2.43056e+04 1.80686e+04 1.98529e+02 3.49241e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60319e+04 -2.00047e+03 -2.59449e+05 6.70253e+02 -1.44142e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58498e+04 -8.82921e+04 1.30426e+06 2.98940e+02 1.47547e+02 Constr. rmsd 3.01894e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36632999 vol min/aver 0.345! load imb.: force 8.6% pme mesh/force 1.096 Step Time 36633000 73266.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45492e+03 2.44843e+04 1.78328e+04 2.12936e+02 3.33049e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59671e+04 -3.24482e+03 -2.58388e+05 6.11059e+02 -1.44739e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54364e+04 -8.93023e+04 1.30424e+06 2.96728e+02 -6.53268e+02 Constr. rmsd 2.92634e-06 DD step 36633999 vol min/aver 0.344 load imb.: force 9.8% pme mesh/force 1.120 Step Time 36634000 73268.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50100e+03 2.42560e+04 1.82482e+04 1.61929e+02 3.45664e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58593e+04 -1.66954e+03 -2.59328e+05 6.13886e+02 -1.43900e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47238e+04 -8.91763e+04 1.30434e+06 2.92913e+02 -8.07814e+01 Constr. rmsd 2.99030e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36634999 vol min/aver 0.332! load imb.: force 10.4% pme mesh/force 1.064 Step Time 36635000 73270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53625e+03 2.47450e+04 1.79023e+04 1.58343e+02 3.47083e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60227e+04 -2.49591e+03 -2.58867e+05 6.69418e+02 -1.43858e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55969e+04 -8.82615e+04 1.30441e+06 2.97587e+02 -2.45058e+02 Constr. rmsd 3.02581e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36635999 vol min/aver 0.344! load imb.: force 9.1% pme mesh/force 1.098 Step Time 36636000 73272.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48902e+03 2.45530e+04 1.80232e+04 1.80424e+02 3.47481e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60980e+04 -2.20882e+03 -2.59940e+05 6.18314e+02 -1.44712e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58664e+04 -8.88461e+04 1.30451e+06 2.99029e+02 2.38028e+02 Constr. rmsd 2.97799e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36636999 vol min/aver 0.331! load imb.: force 11.5% pme mesh/force 1.087 Step Time 36637000 73274.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32021e+03 2.44562e+04 1.81810e+04 1.82917e+02 3.46219e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60461e+04 -2.43208e+03 -2.58588e+05 6.07563e+02 -1.43764e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61379e+04 -8.76261e+04 1.30454e+06 3.00483e+02 3.84266e+02 Constr. rmsd 3.22673e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36637999 vol min/aver 0.335! load imb.: force 8.8% pme mesh/force 1.143 Step Time 36638000 73276.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57732e+03 2.45148e+04 1.82023e+04 1.98350e+02 3.48272e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57001e+04 -2.41392e+03 -2.58431e+05 6.03101e+02 -1.43566e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54054e+04 -8.81610e+04 1.30471e+06 2.96561e+02 2.70039e+02 Constr. rmsd 2.97696e-06 DD step 36638999 vol min/aver 0.318 load imb.: force 11.4% pme mesh/force 1.117 Step Time 36639000 73278.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58130e+03 2.44077e+04 1.82474e+04 1.91152e+02 3.49168e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59261e+04 -2.54236e+03 -2.58445e+05 6.82720e+02 -1.43459e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57147e+04 -8.77445e+04 1.30470e+06 2.98217e+02 7.27091e+01 Constr. rmsd 2.90526e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36639999 vol min/aver 0.342! load imb.: force 6.9% pme mesh/force 1.124 Step Time 36640000 73280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54582e+03 2.41421e+04 1.81179e+04 1.94889e+02 3.46809e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62268e+04 -2.02678e+03 -2.60056e+05 6.21843e+02 -1.44766e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50514e+04 -8.97142e+04 1.30472e+06 2.94667e+02 -7.62294e+01 Constr. rmsd 3.05008e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36640999 vol min/aver 0.345! load imb.: force 10.7% pme mesh/force 1.054 Step Time 36641000 73282.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35169e+03 2.45823e+04 1.80342e+04 1.85466e+02 3.55327e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61425e+04 -1.92708e+03 -2.59846e+05 6.45072e+02 -1.44279e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52674e+04 -8.90111e+04 1.30467e+06 2.95823e+02 -4.29994e+00 Constr. rmsd 2.92106e-06 DD step 36641999 vol min/aver 0.332 load imb.: force 12.0% pme mesh/force 1.102 Step Time 36642000 73284.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47242e+03 2.47412e+04 1.80131e+04 1.83753e+02 3.49760e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60130e+04 -2.30393e+03 -2.59071e+05 6.56451e+02 -1.43797e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53898e+04 -8.84076e+04 1.30470e+06 2.96478e+02 2.09278e+02 Constr. rmsd 3.02244e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36642999 vol min/aver 0.325! load imb.: force 8.4% pme mesh/force 1.124 Step Time 36643000 73286.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52283e+03 2.42760e+04 1.79049e+04 1.82508e+02 3.52637e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62254e+04 -1.82323e+03 -2.59618e+05 5.99359e+02 -1.44203e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63022e+04 -8.79011e+04 1.30476e+06 3.01362e+02 2.76549e+02 Constr. rmsd 3.18845e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36643999 vol min/aver 0.339! load imb.: force 8.4% pme mesh/force 1.073 Step Time 36644000 73288.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42109e+03 2.45195e+04 1.78670e+04 2.11143e+02 3.43640e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59795e+04 -2.42930e+03 -2.59253e+05 5.79894e+02 -1.44668e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54597e+04 -8.92079e+04 1.30471e+06 2.96852e+02 -3.36501e+02 Constr. rmsd 2.89940e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36644999 vol min/aver 0.359! load imb.: force 10.9% pme mesh/force 1.088 Step Time 36645000 73290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45088e+03 2.43188e+04 1.79199e+04 1.96100e+02 3.41801e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61165e+04 -2.07526e+03 -2.59103e+05 5.83228e+02 -1.44175e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49924e+04 -8.91826e+04 1.30461e+06 2.94351e+02 9.61727e+01 Constr. rmsd 2.93872e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 36645999 vol min/aver 0.343! load imb.: force 12.2% pme mesh/force 1.092 Step Time 36646000 73292.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39947e+03 2.46161e+04 1.79587e+04 1.93345e+02 3.43418e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57233e+04 -2.71625e+03 -2.58158e+05 6.21882e+02 -1.43928e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51091e+04 -8.88184e+04 1.30483e+06 2.94976e+02 1.47060e+02 Constr. rmsd 3.04716e-06 DD step 36646999 vol min/aver 0.354 load imb.: force 11.6% pme mesh/force 1.081 Step Time 36647000 73294.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58728e+03 2.44628e+04 1.79912e+04 1.78357e+02 3.35055e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59855e+04 -2.38355e+03 -2.58611e+05 6.08746e+02 -1.43830e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60469e+04 -8.77834e+04 1.30472e+06 2.99995e+02 -3.57454e+02 Constr. rmsd 3.18196e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36647999 vol min/aver 0.363! load imb.: force 10.3% pme mesh/force 1.101 Step Time 36648000 73296.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22504e+03 2.43740e+04 1.81075e+04 2.02371e+02 3.48636e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60973e+04 -3.04981e+03 -2.58149e+05 6.42245e+02 -1.44064e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56321e+04 -8.84322e+04 1.30485e+06 2.97775e+02 3.32601e+02 Constr. rmsd 3.00027e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36648999 vol min/aver 0.348! load imb.: force 8.1% pme mesh/force 1.102 Step Time 36649000 73298.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58626e+03 2.45610e+04 1.79263e+04 1.36631e+02 3.48611e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61898e+04 -2.82471e+03 -2.58478e+05 6.57001e+02 -1.43759e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52857e+04 -8.84737e+04 1.30486e+06 2.95921e+02 4.06068e+01 Constr. rmsd 2.93690e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36649999 vol min/aver 0.351! load imb.: force 9.9% pme mesh/force 1.120 Step Time 36650000 73300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46015e+03 2.43875e+04 1.79599e+04 2.18004e+02 3.47838e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60029e+04 -2.36924e+03 -2.58507e+05 6.64162e+02 -1.43705e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50460e+04 -8.86592e+04 1.30495e+06 2.94638e+02 4.37226e+01 Constr. rmsd 3.09157e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36650999 vol min/aver 0.356! load imb.: force 12.2% pme mesh/force 1.107 Step Time 36651000 73302.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56369e+03 2.45791e+04 1.79816e+04 2.40143e+02 3.43126e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59671e+04 -2.81113e+03 -2.58969e+05 5.97323e+02 -1.44419e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48774e+04 -8.95421e+04 1.30508e+06 2.93735e+02 -3.73151e+02 Constr. rmsd 2.85286e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36651999 vol min/aver 0.343! load imb.: force 9.6% pme mesh/force 1.085 Step Time 36652000 73304.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48217e+03 2.41145e+04 1.79063e+04 2.06742e+02 3.44019e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58516e+04 -2.20446e+03 -2.59193e+05 6.47669e+02 -1.44748e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55391e+04 -8.92091e+04 1.30505e+06 2.97277e+02 5.77401e+02 Constr. rmsd 3.15049e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36652999 vol min/aver 0.319! load imb.: force 13.1% pme mesh/force 1.078 Step Time 36653000 73306.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57542e+03 2.42032e+04 1.80160e+04 2.15398e+02 3.45384e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59239e+04 -2.27776e+03 -2.58989e+05 6.39226e+02 -1.44240e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53804e+04 -8.88593e+04 1.30518e+06 2.96428e+02 5.62603e+01 Constr. rmsd 2.92616e-06 DD step 36653999 vol min/aver 0.334 load imb.: force 10.9% pme mesh/force 1.121 Step Time 36654000 73308.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26786e+03 2.42273e+04 1.80796e+04 2.21751e+02 3.41462e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60887e+04 -2.31188e+03 -2.58959e+05 6.37778e+02 -1.44333e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52805e+04 -8.90526e+04 1.30514e+06 2.95893e+02 2.58293e+02 Constr. rmsd 3.12330e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36654999 vol min/aver 0.346! load imb.: force 10.2% pme mesh/force 1.111 Step Time 36655000 73310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31843e+03 2.41781e+04 1.80177e+04 1.73621e+02 3.47728e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59418e+04 -2.14001e+03 -2.59492e+05 6.23104e+02 -1.44902e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50248e+04 -8.98771e+04 1.30527e+06 2.94525e+02 2.20584e+02 Constr. rmsd 2.91143e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 36655999 vol min/aver 0.350! load imb.: force 9.3% pme mesh/force 1.107 Step Time 36656000 73312.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53409e+03 2.42186e+04 1.80965e+04 2.33682e+02 3.34904e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58019e+04 -2.40279e+03 -2.59257e+05 6.21453e+02 -1.44804e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43718e+04 -9.04324e+04 1.30514e+06 2.91029e+02 -3.08560e+02 Constr. rmsd 2.89134e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36656999 vol min/aver 0.368! load imb.: force 9.5% pme mesh/force 1.119 Step Time 36657000 73314.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42561e+03 2.42960e+04 1.80689e+04 1.41776e+02 3.49489e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60031e+04 -3.12067e+03 -2.57772e+05 6.20438e+02 -1.43842e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53002e+04 -8.85415e+04 1.30522e+06 2.95999e+02 -1.25407e+02 Constr. rmsd 2.92233e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36657999 vol min/aver 0.354! load imb.: force 10.1% pme mesh/force 1.089 Step Time 36658000 73316.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65520e+03 2.44801e+04 1.81003e+04 2.22679e+02 3.44495e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58216e+04 -2.90395e+03 -2.57391e+05 6.15777e+02 -1.42954e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60330e+04 -8.69208e+04 1.30507e+06 2.99921e+02 -5.87636e+02 Constr. rmsd 3.12404e-06 DD step 36658999 vol min/aver 0.357 load imb.: force 11.1% pme mesh/force 1.118 Step Time 36659000 73318.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51053e+03 2.47166e+04 1.80363e+04 2.11271e+02 3.40706e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58812e+04 -2.10216e+03 -2.59230e+05 6.14541e+02 -1.43954e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53884e+04 -8.85661e+04 1.30516e+06 2.96471e+02 3.68503e+01 Constr. rmsd 2.89823e-06 DD step 36659999 vol min/aver 0.342 load imb.: force 20.4% pme mesh/force 1.004 Step Time 36660000 73320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38160e+03 2.43271e+04 1.81292e+04 2.10631e+02 3.39184e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59451e+04 -1.91829e+03 -2.58892e+05 6.54402e+02 -1.43771e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53264e+04 -8.84445e+04 1.30517e+06 2.96138e+02 1.56518e+02 Constr. rmsd 3.04872e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36660999 vol min/aver 0.361! load imb.: force 7.9% pme mesh/force 1.124 Step Time 36661000 73322.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58813e+03 2.45525e+04 1.80533e+04 1.81232e+02 3.38421e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59785e+04 -2.27873e+03 -2.58678e+05 6.24072e+02 -1.43594e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52798e+04 -8.83145e+04 1.30525e+06 2.95889e+02 -5.82064e+02 Constr. rmsd 3.09504e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36661999 vol min/aver 0.353! load imb.: force 13.3% pme mesh/force 1.045 Step Time 36662000 73324.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44959e+03 2.45776e+04 1.80392e+04 1.50852e+02 3.45017e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55732e+04 -2.75030e+03 -2.58283e+05 6.22145e+02 -1.44170e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51538e+04 -8.90165e+04 1.30536e+06 2.95215e+02 -2.20423e+02 Constr. rmsd 2.95368e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36662999 vol min/aver 0.350! load imb.: force 10.8% pme mesh/force 1.052 Step Time 36663000 73326.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50242e+03 2.44101e+04 1.80783e+04 1.69436e+02 3.46402e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58220e+04 -2.08758e+03 -2.59726e+05 6.21657e+02 -1.44746e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44813e+04 -9.02646e+04 1.30539e+06 2.91615e+02 -1.14936e+02 Constr. rmsd 2.92587e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36663999 vol min/aver 0.325! load imb.: force 10.1% pme mesh/force 1.116 Step Time 36664000 73328.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55406e+03 2.41762e+04 1.80468e+04 1.73004e+02 3.58392e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59446e+04 -2.56857e+03 -2.58597e+05 5.98414e+02 -1.44088e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55869e+04 -8.85016e+04 1.30544e+06 2.97533e+02 -1.61940e+02 Constr. rmsd 2.94841e-06 DD step 36664999 vol min/aver 0.346 load imb.: force 11.2% pme mesh/force 1.083 Step Time 36665000 73330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41997e+03 2.44270e+04 1.80568e+04 2.14044e+02 3.38341e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58712e+04 -2.50575e+03 -2.58576e+05 5.97947e+02 -1.44111e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55598e+04 -8.85515e+04 1.30550e+06 2.97388e+02 -1.63700e+02 Constr. rmsd 3.16316e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36665999 vol min/aver 0.362! load imb.: force 8.8% pme mesh/force 1.093 Step Time 36666000 73332.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34927e+03 2.46960e+04 1.80068e+04 1.69383e+02 3.46473e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56711e+04 -3.11035e+03 -2.57876e+05 6.67620e+02 -1.43962e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53332e+04 -8.86286e+04 1.30570e+06 2.96175e+02 3.80161e+01 Constr. rmsd 3.04203e-06 DD step 36666999 vol min/aver 0.342 load imb.: force 10.6% pme mesh/force 1.083 Step Time 36667000 73334.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67634e+03 2.42404e+04 1.80541e+04 1.91321e+02 3.49539e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59213e+04 -2.42579e+03 -2.59076e+05 6.19121e+02 -1.44303e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52201e+04 -8.90832e+04 1.30585e+06 2.95570e+02 -1.75647e+02 Constr. rmsd 3.06031e-06 DD step 36667999 vol min/aver 0.341 load imb.: force 14.9% pme mesh/force 1.076 Step Time 36668000 73336.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47113e+03 2.46435e+04 1.79601e+04 2.41895e+02 3.41361e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56430e+04 -1.73284e+03 -2.59547e+05 5.98462e+02 -1.44308e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48137e+04 -8.94941e+04 1.30584e+06 2.93395e+02 4.01072e+02 Constr. rmsd 2.90371e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36668999 vol min/aver 0.354! load imb.: force 10.6% pme mesh/force 1.101 Step Time 36669000 73338.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47124e+03 2.43019e+04 1.79848e+04 1.84788e+02 3.52796e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57415e+04 -1.93028e+03 -2.59552e+05 6.21680e+02 -1.44648e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52844e+04 -8.93638e+04 1.30582e+06 2.95914e+02 -3.87492e+01 Constr. rmsd 2.95219e-06 Writing checkpoint, step 36669600 at Thu Mar 9 19:05:43 2023 DD step 36669999 vol min/aver 0.356 load imb.: force 11.6% pme mesh/force 1.073 Step Time 36670000 73340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35458e+03 2.41193e+04 1.79415e+04 1.73246e+02 3.37274e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57207e+04 -1.96415e+03 -2.59219e+05 6.21991e+02 -1.44879e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54773e+04 -8.94016e+04 1.30583e+06 2.96946e+02 3.33321e+02 Constr. rmsd 3.16365e-06 DD step 36670999 vol min/aver 0.340 load imb.: force 11.5% pme mesh/force 1.121 Step Time 36671000 73342.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41748e+03 2.43369e+04 1.80462e+04 2.23816e+02 3.42798e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57902e+04 -2.15543e+03 -2.59274e+05 6.61288e+02 -1.44526e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55542e+04 -8.89713e+04 1.30579e+06 2.97358e+02 1.94711e+02 Constr. rmsd 3.03630e-06 DD step 36671999 vol min/aver 0.344 load imb.: force 10.8% pme mesh/force 1.080 Step Time 36672000 73344.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59629e+03 2.40828e+04 1.80264e+04 1.68786e+02 3.40720e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57525e+04 -2.29657e+03 -2.59313e+05 6.55398e+02 -1.44920e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54175e+04 -8.95023e+04 1.30584e+06 2.96627e+02 -6.63482e+01 Constr. rmsd 2.95190e-06 DD step 36672999 vol min/aver 0.334 load imb.: force 10.7% pme mesh/force 1.088 Step Time 36673000 73346.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43987e+03 2.45684e+04 1.81733e+04 1.74065e+02 3.48711e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58901e+04 -2.52869e+03 -2.58910e+05 6.50793e+02 -1.44055e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54678e+04 -8.85873e+04 1.30587e+06 2.96896e+02 -1.00550e+02 Constr. rmsd 2.89558e-06 DD step 36673999 vol min/aver 0.330 load imb.: force 12.0% pme mesh/force 1.077 Step Time 36674000 73348.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24424e+03 2.41394e+04 1.82157e+04 1.80386e+02 3.55811e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56005e+04 -2.13532e+03 -2.59111e+05 6.34514e+02 -1.44674e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47825e+04 -8.98912e+04 1.30592e+06 2.93227e+02 5.95213e+02 Constr. rmsd 2.99148e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36674999 vol min/aver 0.360! load imb.: force 9.0% pme mesh/force 1.100 Step Time 36675000 73350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43130e+03 2.45709e+04 1.80565e+04 1.46679e+02 3.39296e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59889e+04 -2.51830e+03 -2.58542e+05 6.28731e+02 -1.43844e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51729e+04 -8.86710e+04 1.30605e+06 2.95317e+02 -9.32306e+01 Constr. rmsd 2.96362e-06 DD step 36675999 vol min/aver 0.342 load imb.: force 11.3% pme mesh/force 1.079 Step Time 36676000 73352.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50043e+03 2.42585e+04 1.80738e+04 1.71584e+02 3.48767e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60337e+04 -1.99479e+03 -2.59682e+05 6.14190e+02 -1.44537e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43015e+04 -9.02351e+04 1.30604e+06 2.90653e+02 -1.86293e+02 Constr. rmsd 3.05539e-06 DD step 36676999 vol min/aver 0.337 load imb.: force 8.6% pme mesh/force 1.104 Step Time 36677000 73354.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25321e+03 2.42457e+04 1.79579e+04 2.21603e+02 3.37984e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57133e+04 -1.67998e+03 -2.60961e+05 6.27028e+02 -1.46242e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48925e+04 -9.13498e+04 1.30606e+06 2.93816e+02 4.69506e+01 Constr. rmsd 3.04453e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36677999 vol min/aver 0.341! load imb.: force 9.6% pme mesh/force 1.079 Step Time 36678000 73356.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38048e+03 2.43627e+04 1.82103e+04 2.04144e+02 3.41214e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56825e+04 -2.07737e+03 -2.59485e+05 6.19630e+02 -1.44691e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50511e+04 -8.96398e+04 1.30613e+06 2.94665e+02 -1.30823e+02 Constr. rmsd 3.09263e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36678999 vol min/aver 0.355! load imb.: force 8.5% pme mesh/force 1.088 Step Time 36679000 73358.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53575e+03 2.43001e+04 1.80894e+04 1.71158e+02 3.50304e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55353e+04 -1.95690e+03 -2.59396e+05 6.01763e+02 -1.44617e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49924e+04 -8.96244e+04 1.30618e+06 2.94351e+02 -2.68068e+02 Constr. rmsd 3.17707e-06 DD step 36679999 vol min/aver 0.349 load imb.: force 9.7% pme mesh/force 1.074 Step Time 36680000 73360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52986e+03 2.44892e+04 1.80414e+04 1.89336e+02 3.43369e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56516e+04 -2.61452e+03 -2.59747e+05 6.28115e+02 -1.45398e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51100e+04 -9.02884e+04 1.30631e+06 2.94980e+02 9.36654e+01 Constr. rmsd 2.93099e-06 DD step 36680999 vol min/aver 0.310 load imb.: force 12.4% pme mesh/force 1.053 Step Time 36681000 73362.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50839e+03 2.42075e+04 1.81437e+04 2.01544e+02 3.34288e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55326e+04 -2.97430e+03 -2.58824e+05 6.27343e+02 -1.45234e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51008e+04 -9.01336e+04 1.30633e+06 2.94931e+02 -2.30014e+02 Constr. rmsd 3.02697e-06 DD step 36681999 vol min/aver 0.318 load imb.: force 7.7% pme mesh/force 1.124 Step Time 36682000 73364.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58954e+03 2.40562e+04 1.79753e+04 1.75406e+02 3.40986e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57528e+04 -3.04283e+03 -2.58484e+05 6.39277e+02 -1.44928e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.39176e+04 -9.10107e+04 1.30637e+06 2.88598e+02 1.30064e+02 Constr. rmsd 2.88286e-06 DD step 36682999 vol min/aver 0.336 load imb.: force 9.1% pme mesh/force 1.087 Step Time 36683000 73366.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34678e+03 2.45963e+04 1.79569e+04 1.93113e+02 3.48112e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55849e+04 -2.36197e+03 -2.58345e+05 6.14764e+02 -1.43933e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51678e+04 -8.87654e+04 1.30640e+06 2.95290e+02 9.97219e+01 Constr. rmsd 2.97694e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36683999 vol min/aver 0.349! load imb.: force 8.1% pme mesh/force 1.105 Step Time 36684000 73368.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49194e+03 2.43391e+04 1.81055e+04 1.72023e+02 3.40529e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55832e+04 -1.34147e+03 -2.60034e+05 5.98856e+02 -1.44679e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47053e+04 -8.99740e+04 1.30643e+06 2.92814e+02 3.09456e+02 Constr. rmsd 2.92693e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36684999 vol min/aver 0.356! load imb.: force 8.5% pme mesh/force 1.117 Step Time 36685000 73370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39691e+03 2.42299e+04 1.80542e+04 2.02521e+02 3.41706e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54964e+04 -1.50276e+03 -2.60489e+05 6.35210e+02 -1.45559e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50539e+04 -9.05053e+04 1.30640e+06 2.94680e+02 2.12873e+02 Constr. rmsd 3.00127e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 36685999 vol min/aver 0.341! load imb.: force 8.0% pme mesh/force 1.083 Step Time 36686000 73372.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50922e+03 2.43369e+04 1.80818e+04 2.15365e+02 3.46744e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55705e+04 -2.27181e+03 -2.59173e+05 5.83510e+02 -1.44680e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53952e+04 -8.92852e+04 1.30661e+06 2.96507e+02 6.42538e+01 Constr. rmsd 3.04269e-06 DD step 36686999 vol min/aver 0.324 load imb.: force 12.7% pme mesh/force 1.063 Step Time 36687000 73374.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48087e+03 2.42860e+04 1.81703e+04 1.75899e+02 3.41163e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56033e+04 -3.06844e+03 -2.58777e+05 6.26377e+02 -1.45091e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55815e+04 -8.95092e+04 1.30664e+06 2.97504e+02 -8.40939e+01 Constr. rmsd 2.98764e-06 DD step 36687999 vol min/aver 0.329 load imb.: force 9.5% pme mesh/force 1.111 Step Time 36688000 73376.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40271e+03 2.38632e+04 1.81652e+04 1.99303e+02 3.44259e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58921e+04 -2.27064e+03 -2.59939e+05 6.13621e+02 -1.45631e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47937e+04 -9.08376e+04 1.30658e+06 2.93287e+02 -1.09083e+02 Constr. rmsd 2.96419e-06 DD step 36688999 vol min/aver 0.317 load imb.: force 12.0% pme mesh/force 1.099 Step Time 36689000 73378.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45553e+03 2.42614e+04 1.79354e+04 1.89676e+02 3.38902e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59756e+04 -2.44341e+03 -2.59659e+05 6.65114e+02 -1.45231e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48989e+04 -9.03321e+04 1.30672e+06 2.93850e+02 8.59345e+01 Constr. rmsd 3.05202e-06 DD step 36689999 vol min/aver 0.325 load imb.: force 10.7% pme mesh/force 1.118 Step Time 36690000 73380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36149e+03 2.44972e+04 1.80349e+04 1.90281e+02 3.55877e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58582e+04 -2.16031e+03 -2.59537e+05 6.45885e+02 -1.44551e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54867e+04 -8.90639e+04 1.30674e+06 2.96997e+02 1.55965e+02 Constr. rmsd 3.02771e-06 DD step 36690999 vol min/aver 0.340 load imb.: force 11.5% pme mesh/force 1.090 Step Time 36691000 73382.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50421e+03 2.48036e+04 1.81232e+04 1.94831e+02 3.42579e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58767e+04 -2.50179e+03 -2.58441e+05 6.30602e+02 -1.43384e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58349e+04 -8.75486e+04 1.30677e+06 2.98861e+02 2.50739e+02 Constr. rmsd 3.06285e-06 DD step 36691999 vol min/aver 0.354 load imb.: force 9.1% pme mesh/force 1.086 Step Time 36692000 73384.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37248e+03 2.42756e+04 1.80283e+04 1.69730e+02 3.48445e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59442e+04 -2.03476e+03 -2.58980e+05 5.94030e+02 -1.44146e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64078e+04 -8.77382e+04 1.30680e+06 3.01927e+02 8.13266e+02 Constr. rmsd 3.07944e-06 DD step 36692999 vol min/aver 0.347 load imb.: force 8.6% pme mesh/force 1.092 Step Time 36693000 73386.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46737e+03 2.42568e+04 1.81514e+04 1.73604e+02 3.50097e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57463e+04 -2.48327e+03 -2.58432e+05 6.35134e+02 -1.43984e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54746e+04 -8.85095e+04 1.30668e+06 2.96932e+02 -6.28654e+01 Constr. rmsd 2.99735e-06 DD step 36693999 vol min/aver 0.350 load imb.: force 10.7% pme mesh/force 1.077 Step Time 36694000 73388.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52369e+03 2.43769e+04 1.80165e+04 1.58529e+02 3.47041e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58039e+04 -3.17916e+03 -2.57912e+05 6.23149e+02 -1.44118e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52421e+04 -8.88764e+04 1.30669e+06 2.95687e+02 -5.59899e+02 Constr. rmsd 3.06033e-06 DD step 36694999 vol min/aver 0.347 load imb.: force 10.4% pme mesh/force 1.069 Step Time 36695000 73390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41464e+03 2.43186e+04 1.80439e+04 1.85083e+02 3.37639e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59187e+04 -1.71742e+03 -2.60026e+05 6.41885e+02 -1.44844e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52740e+04 -8.95703e+04 1.30679e+06 2.95858e+02 1.14065e+02 Constr. rmsd 2.90680e-06 DD step 36695999 vol min/aver 0.342 load imb.: force 8.1% pme mesh/force 1.108 Step Time 36696000 73392.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42205e+03 2.44762e+04 1.80907e+04 2.12046e+02 3.39343e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56581e+04 -2.29858e+03 -2.58682e+05 6.54265e+02 -1.44074e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56782e+04 -8.83956e+04 1.30670e+06 2.98022e+02 1.33468e+02 Constr. rmsd 2.98052e-06 DD step 36696999 vol min/aver 0.333 load imb.: force 10.0% pme mesh/force 1.072 Step Time 36697000 73394.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49551e+03 2.43243e+04 1.81624e+04 1.86381e+02 3.29904e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55928e+04 -2.77314e+03 -2.58410e+05 6.54038e+02 -1.44469e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53021e+04 -8.91669e+04 1.30680e+06 2.96009e+02 -7.03352e+02 Constr. rmsd 3.09696e-06 DD step 36697999 vol min/aver 0.338 load imb.: force 8.2% pme mesh/force 1.130 Step Time 36698000 73396.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48847e+03 2.39572e+04 1.80510e+04 1.98235e+02 3.41212e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58539e+04 -2.51917e+03 -2.59082e+05 6.36525e+02 -1.45003e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46822e+04 -9.03211e+04 1.30684e+06 2.92691e+02 1.36921e+02 Constr. rmsd 2.84779e-06 DD step 36698999 vol min/aver 0.351 load imb.: force 10.9% pme mesh/force 1.062 Step Time 36699000 73398.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28329e+03 2.45631e+04 1.79583e+04 1.98438e+02 3.48742e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58148e+04 -2.38098e+03 -2.58561e+05 6.17675e+02 -1.44019e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47712e+04 -8.92481e+04 1.30677e+06 2.93167e+02 6.73012e+02 Constr. rmsd 2.96654e-06 DD step 36699999 vol min/aver 0.337 load imb.: force 9.0% pme mesh/force 1.079 Step Time 36700000 73400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53136e+03 2.43462e+04 1.80013e+04 1.98118e+02 3.45082e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58368e+04 -2.48611e+03 -2.59056e+05 6.58743e+02 -1.44518e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55495e+04 -8.89689e+04 1.30691e+06 2.97333e+02 -1.61115e+02 Constr. rmsd 3.01134e-06 DD step 36700999 vol min/aver 0.331 load imb.: force 11.2% pme mesh/force 1.096 Step Time 36701000 73402.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31211e+03 2.42277e+04 1.79847e+04 1.81722e+02 3.40414e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56648e+04 -2.24457e+03 -2.59111e+05 6.28087e+02 -1.44953e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53873e+04 -8.95653e+04 1.30691e+06 2.96465e+02 -1.42893e+02 Constr. rmsd 3.17126e-06 DD step 36701999 vol min/aver 0.335 load imb.: force 9.9% pme mesh/force 1.105 Step Time 36702000 73404.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36851e+03 2.38868e+04 1.80712e+04 1.98665e+02 3.41166e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58014e+04 -2.67611e+03 -2.59170e+05 6.35622e+02 -1.45472e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50288e+04 -9.04434e+04 1.30711e+06 2.94546e+02 -4.05164e+00 Constr. rmsd 2.92930e-06 DD step 36702999 vol min/aver 0.327 load imb.: force 9.0% pme mesh/force 1.081 Step Time 36703000 73406.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31737e+03 2.43301e+04 1.79440e+04 1.44273e+02 3.43715e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57940e+04 -1.89234e+03 -2.59795e+05 6.62899e+02 -1.45057e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54955e+04 -8.95618e+04 1.30714e+06 2.97044e+02 4.20022e+02 Constr. rmsd 2.99916e-06 DD step 36703999 vol min/aver 0.343 load imb.: force 7.7% pme mesh/force 1.099 Step Time 36704000 73408.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41702e+03 2.41223e+04 1.79543e+04 1.74988e+02 3.44961e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58951e+04 -2.99192e+03 -2.58821e+05 6.07975e+02 -1.45192e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41698e+04 -9.10221e+04 1.30733e+06 2.89948e+02 2.69656e+01 Constr. rmsd 2.96396e-06 DD step 36704999 vol min/aver 0.334 load imb.: force 9.8% pme mesh/force 1.066 Step Time 36705000 73410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46897e+03 2.41196e+04 1.79478e+04 1.85648e+02 3.48575e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59588e+04 -2.66649e+03 -2.59624e+05 6.81835e+02 -1.45442e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51496e+04 -9.02927e+04 1.30742e+06 2.95192e+02 2.16394e+02 Constr. rmsd 3.05807e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 36705999 vol min/aver 0.317! load imb.: force 19.9% pme mesh/force 1.002 Step Time 36706000 73412.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.73363e+03 2.41489e+04 1.79688e+04 2.04501e+02 3.44340e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59437e+04 -2.45193e+03 -2.59715e+05 5.94117e+02 -1.45130e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54899e+04 -8.96402e+04 1.30738e+06 2.97014e+02 1.89828e+02 Constr. rmsd 3.05623e-06 DD step 36706999 vol min/aver 0.346 load imb.: force 12.4% pme mesh/force 1.109 Step Time 36707000 73414.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43127e+03 2.47320e+04 1.80862e+04 2.01945e+02 3.41880e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57628e+04 -2.39645e+03 -2.59244e+05 6.23885e+02 -1.44384e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54423e+04 -8.89415e+04 1.30745e+06 2.96759e+02 -1.68558e+00 Constr. rmsd 2.96271e-06 DD step 36707999 vol min/aver 0.346 load imb.: force 10.7% pme mesh/force 1.135 Step Time 36708000 73416.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61869e+03 2.43282e+04 1.78746e+04 2.09969e+02 3.41015e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57451e+04 -2.34709e+03 -2.59466e+05 6.35829e+02 -1.44991e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59021e+04 -8.90886e+04 1.30746e+06 2.99220e+02 -1.35308e+02 Constr. rmsd 2.85669e-06 DD step 36708999 vol min/aver 0.319 load imb.: force 11.3% pme mesh/force 1.092 Step Time 36709000 73418.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55514e+03 2.43661e+04 1.79823e+04 2.15191e+02 3.44711e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54905e+04 -2.49777e+03 -2.59030e+05 6.42054e+02 -1.44829e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48079e+04 -9.00214e+04 1.30731e+06 2.93364e+02 -5.80168e+02 Constr. rmsd 3.02774e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 36709999 vol min/aver 0.328! load imb.: force 9.7% pme mesh/force 1.087 Step Time 36710000 73420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51074e+03 2.44039e+04 1.80519e+04 2.19503e+02 3.41022e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58962e+04 -2.02632e+03 -2.59469e+05 6.18247e+02 -1.44385e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57413e+04 -8.86437e+04 1.30727e+06 2.98359e+02 -4.96103e+01 Constr. rmsd 3.29120e-06 DD step 36710999 vol min/aver 0.330 load imb.: force 8.5% pme mesh/force 1.077 Step Time 36711000 73422.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49417e+03 2.43225e+04 1.80316e+04 1.70037e+02 3.44310e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55667e+04 -2.41487e+03 -2.59000e+05 7.03532e+02 -1.44683e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53566e+04 -8.93265e+04 1.30737e+06 2.96300e+02 -3.12031e+02 Constr. rmsd 3.10679e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36711999 vol min/aver 0.326! load imb.: force 10.4% pme mesh/force 1.118 Step Time 36712000 73424.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36717e+03 2.41719e+04 1.80079e+04 1.72304e+02 3.52122e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55994e+04 -1.18599e+03 -2.60411e+05 6.37125e+02 -1.45120e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54401e+04 -8.96800e+04 1.30736e+06 2.96747e+02 5.70506e+02 Constr. rmsd 3.04461e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36712999 vol min/aver 0.321! load imb.: force 12.8% pme mesh/force 1.077 Step Time 36713000 73426.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46257e+03 2.44045e+04 1.82515e+04 1.47280e+02 3.41821e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56533e+04 -2.22182e+03 -2.58973e+05 6.16951e+02 -1.44240e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49746e+04 -8.92654e+04 1.30746e+06 2.94256e+02 -2.07952e+02 Constr. rmsd 3.00357e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 36713999 vol min/aver 0.328! load imb.: force 12.5% pme mesh/force 1.117 Step Time 36714000 73428.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54422e+03 2.41780e+04 1.80061e+04 1.97708e+02 3.50049e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58556e+04 -2.41134e+03 -2.59295e+05 6.28352e+02 -1.44796e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52376e+04 -8.95588e+04 1.30755e+06 2.95663e+02 -3.52163e+02 Constr. rmsd 2.87602e-06 DD step 36714999 vol min/aver 0.334 load imb.: force 9.9% pme mesh/force 1.111 Step Time 36715000 73430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52793e+03 2.46444e+04 1.80367e+04 1.82138e+02 3.34450e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57675e+04 -2.46612e+03 -2.58622e+05 6.42711e+02 -1.43942e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51543e+04 -8.87876e+04 1.30735e+06 2.95217e+02 -2.61775e+01 Constr. rmsd 2.98582e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 36715999 vol min/aver 0.337! load imb.: force 9.5% pme mesh/force 1.132 Step Time 36716000 73432.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61653e+03 2.46669e+04 1.79782e+04 1.53337e+02 3.38857e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57346e+04 -2.22929e+03 -2.58936e+05 6.38081e+02 -1.43989e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56030e+04 -8.83857e+04 1.30757e+06 2.97619e+02 -1.73630e+02 Constr. rmsd 3.00189e-06 DD step 36716999 vol min/aver 0.320 load imb.: force 10.6% pme mesh/force 1.117 Step Time 36717000 73434.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42011e+03 2.45921e+04 1.78910e+04 2.19975e+02 3.46262e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56426e+04 -1.97436e+03 -2.59187e+05 6.28326e+02 -1.44304e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55126e+04 -8.87917e+04 1.30771e+06 2.97135e+02 3.84846e+02 Constr. rmsd 2.95389e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 36717999 vol min/aver 0.340! load imb.: force 11.9% pme mesh/force 1.115 Step Time 36718000 73436.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52793e+03 2.42826e+04 1.79747e+04 1.75075e+02 3.43655e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60687e+04 -1.71020e+03 -2.59916e+05 6.26476e+02 -1.44534e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56924e+04 -8.88420e+04 1.30766e+06 2.98098e+02 1.65908e+02 Constr. rmsd 3.03814e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36718999 vol min/aver 0.345! load imb.: force 8.9% pme mesh/force 1.088 Step Time 36719000 73438.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41041e+03 2.43685e+04 1.81364e+04 1.91460e+02 3.47301e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59807e+04 -2.50046e+03 -2.58685e+05 6.20047e+02 -1.44005e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56059e+04 -8.83994e+04 1.30774e+06 2.97635e+02 3.83306e+01 Constr. rmsd 3.05865e-06 DD step 36719999 vol min/aver 0.322 load imb.: force 11.6% pme mesh/force 1.089 Step Time 36720000 73440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66347e+03 2.40981e+04 1.80769e+04 1.68052e+02 3.44158e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59334e+04 -2.74160e+03 -2.58607e+05 6.25707e+02 -1.44341e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52245e+04 -8.91165e+04 1.30779e+06 2.95593e+02 -6.38090e+01 Constr. rmsd 3.04665e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 36720999 vol min/aver 0.332! load imb.: force 10.6% pme mesh/force 1.068 Step Time 36721000 73442.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53364e+03 2.42956e+04 1.82359e+04 2.06773e+02 3.36584e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56878e+04 -2.66822e+03 -2.58651e+05 6.19662e+02 -1.44374e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53440e+04 -8.90303e+04 1.30781e+06 2.96233e+02 -4.15404e+02 Constr. rmsd 3.01515e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36721999 vol min/aver 0.325! load imb.: force 12.6% pme mesh/force 1.067 Step Time 36722000 73444.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59395e+03 2.40320e+04 1.79935e+04 1.96230e+02 3.33777e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58896e+04 -2.67113e+03 -2.58455e+05 6.61715e+02 -1.44422e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54824e+04 -8.89394e+04 1.30781e+06 2.96974e+02 -5.54593e+02 Constr. rmsd 3.02666e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36722999 vol min/aver 0.337! load imb.: force 9.7% pme mesh/force 1.110 Step Time 36723000 73446.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54073e+03 2.42480e+04 1.80149e+04 1.86776e+02 3.37905e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60845e+04 -2.69562e+03 -2.58885e+05 5.78726e+02 -1.44548e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63899e+04 -8.81585e+04 1.30790e+06 3.01831e+02 -3.01170e+02 Constr. rmsd 3.13688e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 36723999 vol min/aver 0.356! load imb.: force 9.5% pme mesh/force 1.057 Step Time 36724000 73448.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47806e+03 2.42219e+04 1.80120e+04 1.79627e+02 3.39095e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61253e+04 -2.03245e+03 -2.59659e+05 6.26248e+02 -1.44657e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56986e+04 -8.89582e+04 1.30776e+06 2.98131e+02 -3.77402e+02 Constr. rmsd 3.00483e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36724999 vol min/aver 0.330! load imb.: force 10.7% pme mesh/force 1.096 Step Time 36725000 73450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36527e+03 2.44035e+04 1.79909e+04 1.98988e+02 3.41927e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61585e+04 -2.18745e+03 -2.59080e+05 6.52889e+02 -1.44078e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50344e+04 -8.90440e+04 1.30768e+06 2.94576e+02 -1.33037e+02 Constr. rmsd 2.91172e-06 DD step 36725999 vol min/aver 0.341 load imb.: force 9.0% pme mesh/force 1.093 Step Time 36726000 73452.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43484e+03 2.42169e+04 1.79065e+04 1.94638e+02 3.42854e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62787e+04 -1.98320e+03 -2.60220e+05 6.21037e+02 -1.45122e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50711e+04 -9.00510e+04 1.30774e+06 2.94772e+02 -1.76766e+02 Constr. rmsd 2.90439e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36726999 vol min/aver 0.346! load imb.: force 9.7% pme mesh/force 1.080 Step Time 36727000 73454.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39383e+03 2.43002e+04 1.79996e+04 1.80215e+02 3.42488e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60325e+04 -9.34490e+02 -2.60566e+05 6.03236e+02 -1.44566e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49598e+04 -8.96058e+04 1.30786e+06 2.94176e+02 3.40579e+02 Constr. rmsd 2.94456e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 36727999 vol min/aver 0.324! load imb.: force 12.5% pme mesh/force 1.083 Step Time 36728000 73456.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59974e+03 2.47182e+04 1.81300e+04 1.93199e+02 3.46340e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60584e+04 -2.46210e+03 -2.58574e+05 6.19062e+02 -1.43254e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56481e+04 -8.76058e+04 1.30800e+06 2.97861e+02 3.34936e+02 Constr. rmsd 2.96924e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36728999 vol min/aver 0.341! load imb.: force 10.1% pme mesh/force 1.109 Step Time 36729000 73458.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59596e+03 2.44176e+04 1.78988e+04 1.68972e+02 3.43647e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60231e+04 -1.81074e+03 -2.59182e+05 5.91390e+02 -1.43861e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62704e+04 -8.75902e+04 1.30801e+06 3.01192e+02 -7.49783e+01 Constr. rmsd 3.02363e-06 DD step 36729999 vol min/aver 0.321 load imb.: force 9.2% pme mesh/force 1.100 Step Time 36730000 73460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66754e+03 2.47602e+04 1.79396e+04 1.59905e+02 3.45358e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59006e+04 -2.40181e+03 -2.58491e+05 6.62031e+02 -1.43350e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56135e+04 -8.77361e+04 1.30804e+06 2.97675e+02 -2.55640e+02 Constr. rmsd 2.99460e-06 DD step 36730999 vol min/aver 0.314 load imb.: force 9.8% pme mesh/force 1.077 Step Time 36731000 73462.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35988e+03 2.43437e+04 1.80141e+04 1.88263e+02 3.46378e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60043e+04 -2.03491e+03 -2.59671e+05 6.18202e+02 -1.44713e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49014e+04 -8.98121e+04 1.30808e+06 2.93864e+02 1.47254e+02 Constr. rmsd 2.99706e-06 DD step 36731999 vol min/aver 0.321 load imb.: force 10.9% pme mesh/force 1.185 Step Time 36732000 73464.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34451e+03 2.43045e+04 1.81245e+04 1.54061e+02 3.51693e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59298e+04 -1.95206e+03 -2.59297e+05 6.23416e+02 -1.44252e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55214e+04 -8.87304e+04 1.30806e+06 2.97183e+02 2.62057e+02 Constr. rmsd 3.08387e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36732999 vol min/aver 0.331! load imb.: force 12.6% pme mesh/force 1.085 Step Time 36733000 73466.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38138e+03 2.43434e+04 1.80463e+04 1.89864e+02 3.47338e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60139e+04 -2.30812e+03 -2.59440e+05 6.40813e+02 -1.44659e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47219e+04 -8.99370e+04 1.30816e+06 2.92903e+02 1.35117e+02 Constr. rmsd 2.91486e-06 DD step 36733999 vol min/aver 0.327 load imb.: force 12.9% pme mesh/force 1.081 Step Time 36734000 73468.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46850e+03 2.44626e+04 1.81009e+04 1.93645e+02 3.56033e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58385e+04 -2.54103e+03 -2.58490e+05 6.10844e+02 -1.43796e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50758e+04 -8.87202e+04 1.30809e+06 2.94797e+02 3.06134e+02 Constr. rmsd 2.96435e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36734999 vol min/aver 0.328! load imb.: force 11.1% pme mesh/force 1.110 Step Time 36735000 73470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32700e+03 2.41768e+04 1.80051e+04 1.90863e+02 3.46619e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60788e+04 -2.68100e+03 -2.58124e+05 6.54177e+02 -1.43906e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51214e+04 -8.87850e+04 1.30794e+06 2.95042e+02 -3.40703e+02 Constr. rmsd 3.06972e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36735999 vol min/aver 0.332! load imb.: force 10.6% pme mesh/force 1.100 Step Time 36736000 73472.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50762e+03 2.42821e+04 1.79469e+04 2.13792e+02 3.37216e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59926e+04 -2.68358e+03 -2.58801e+05 6.26551e+02 -1.44543e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50274e+04 -8.95153e+04 1.30830e+06 2.94538e+02 -2.10533e+02 Constr. rmsd 2.93795e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 36736999 vol min/aver 0.316! load imb.: force 8.4% pme mesh/force 1.107 Step Time 36737000 73474.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41167e+03 2.43269e+04 1.79252e+04 1.94342e+02 3.34940e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58964e+04 -1.96874e+03 -2.59790e+05 6.21618e+02 -1.45034e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56056e+04 -8.94281e+04 1.30840e+06 2.97633e+02 -4.47904e+02 Constr. rmsd 2.92281e-06 DD step 36737999 vol min/aver 0.313 load imb.: force 11.5% pme mesh/force 1.100 Step Time 36738000 73476.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71373e+03 2.44335e+04 1.81609e+04 1.96228e+02 3.42514e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60388e+04 -1.53323e+03 -2.60011e+05 6.47747e+02 -1.43928e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55615e+04 -8.83665e+04 1.30849e+06 2.97397e+02 2.53555e+02 Constr. rmsd 3.05689e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36738999 vol min/aver 0.322! load imb.: force 9.5% pme mesh/force 1.119 Step Time 36739000 73478.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40062e+03 2.43566e+04 1.80168e+04 1.75844e+02 3.48667e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58845e+04 -2.43057e+03 -2.59542e+05 6.27040e+02 -1.45024e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55390e+04 -8.94852e+04 1.30834e+06 2.97277e+02 -4.60896e+02 Constr. rmsd 2.97276e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36739999 vol min/aver 0.320! load imb.: force 12.3% pme mesh/force 1.097 Step Time 36740000 73480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37132e+03 2.44207e+04 1.81439e+04 1.38931e+02 3.44162e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58454e+04 -2.40967e+03 -2.59018e+05 6.40702e+02 -1.44425e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52755e+04 -8.91493e+04 1.30852e+06 2.95866e+02 1.50988e+02 Constr. rmsd 3.08997e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36740999 vol min/aver 0.339! load imb.: force 9.9% pme mesh/force 1.163 Step Time 36741000 73482.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49877e+03 2.44951e+04 1.81720e+04 1.81960e+02 3.57759e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62958e+04 -1.89776e+03 -2.59900e+05 6.03279e+02 -1.43973e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53161e+04 -8.86570e+04 1.30859e+06 2.96084e+02 -6.51968e+01 Constr. rmsd 2.98803e-06 DD step 36741999 vol min/aver 0.344 load imb.: force 8.6% pme mesh/force 1.116 Step Time 36742000 73484.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57298e+03 2.40176e+04 1.79240e+04 1.60423e+02 3.49085e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61145e+04 -2.65242e+03 -2.58732e+05 6.56438e+02 -1.44447e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51672e+04 -8.92799e+04 1.30848e+06 2.95286e+02 -1.90876e+02 Constr. rmsd 2.99289e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36742999 vol min/aver 0.325! load imb.: force 11.4% pme mesh/force 1.117 Step Time 36743000 73486.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59799e+03 2.44414e+04 1.78864e+04 1.98415e+02 3.58163e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61390e+04 -1.68235e+03 -2.59277e+05 6.52781e+02 -1.43462e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55454e+04 -8.79163e+04 1.30857e+06 2.97311e+02 3.32872e+02 Constr. rmsd 3.02161e-06 DD step 36743999 vol min/aver 0.326 load imb.: force 9.0% pme mesh/force 1.108 Step Time 36744000 73488.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38473e+03 2.46843e+04 1.77618e+04 2.07937e+02 3.41773e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61412e+04 -1.38086e+03 -2.59580e+05 6.12125e+02 -1.43751e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50684e+04 -8.86825e+04 1.30863e+06 2.94758e+02 3.63719e+02 Constr. rmsd 2.91524e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36744999 vol min/aver 0.295! load imb.: force 8.8% pme mesh/force 1.088 Step Time 36745000 73490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64830e+03 2.44305e+04 1.79756e+04 2.01805e+02 3.45617e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59324e+04 -2.65405e+03 -2.58431e+05 6.07519e+02 -1.43833e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51931e+04 -8.86402e+04 1.30874e+06 2.95425e+02 -7.97363e+01 Constr. rmsd 2.93901e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36745999 vol min/aver 0.319! load imb.: force 11.4% pme mesh/force 1.105 Step Time 36746000 73492.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56423e+03 2.41302e+04 1.77513e+04 2.12607e+02 3.44336e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63168e+04 -1.53679e+03 -2.60796e+05 5.72511e+02 -1.45342e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56666e+04 -8.96755e+04 1.30862e+06 2.97960e+02 1.46963e+02 Constr. rmsd 2.91996e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36746999 vol min/aver 0.330! load imb.: force 8.7% pme mesh/force 1.076 Step Time 36747000 73494.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55509e+03 2.43728e+04 1.79675e+04 1.96248e+02 3.36078e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58558e+04 -1.94467e+03 -2.60028e+05 6.00763e+02 -1.45064e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52341e+04 -8.98299e+04 1.30869e+06 2.95644e+02 1.25380e+02 Constr. rmsd 2.92764e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36747999 vol min/aver 0.338! load imb.: force 12.2% pme mesh/force 1.103 Step Time 36748000 73496.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54460e+03 2.42536e+04 1.79633e+04 1.52874e+02 3.46734e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60674e+04 -2.56706e+03 -2.58557e+05 6.29307e+02 -1.44045e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46140e+04 -8.94313e+04 1.30861e+06 2.92326e+02 -2.46028e+02 Constr. rmsd 2.99476e-06 DD step 36748999 vol min/aver 0.325 load imb.: force 11.3% pme mesh/force 1.074 Step Time 36749000 73498.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68412e+03 2.46400e+04 1.79141e+04 1.91085e+02 3.39211e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58798e+04 -2.54356e+03 -2.58230e+05 6.64113e+02 -1.43408e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55981e+04 -8.78098e+04 1.30878e+06 2.97593e+02 -1.86312e+02 Constr. rmsd 3.08548e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36749999 vol min/aver 0.349! load imb.: force 9.1% pme mesh/force 1.116 Step Time 36750000 73500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56960e+03 2.45629e+04 1.80017e+04 1.79216e+02 3.41682e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61652e+04 -2.69398e+03 -2.58262e+05 6.14466e+02 -1.43446e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51572e+04 -8.82892e+04 1.30885e+06 2.95233e+02 -1.53118e+02 Constr. rmsd 3.07180e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36750999 vol min/aver 0.326! load imb.: force 10.2% pme mesh/force 1.093 Step Time 36751000 73502.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69780e+03 2.43656e+04 1.79076e+04 1.46388e+02 3.36221e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58189e+04 -1.47752e+03 -2.59731e+05 6.14240e+02 -1.44296e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54301e+04 -8.88654e+04 1.30896e+06 2.96694e+02 -3.92712e+02 Constr. rmsd 2.91776e-06 DD step 36751999 vol min/aver 0.322 load imb.: force 11.4% pme mesh/force 1.107 Step Time 36752000 73504.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54440e+03 2.42493e+04 1.81099e+04 1.58818e+02 3.50730e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59826e+04 -2.69352e+03 -2.58802e+05 5.81084e+02 -1.44362e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54020e+04 -8.89598e+04 1.30897e+06 2.96543e+02 -1.62511e+02 Constr. rmsd 2.92584e-06 DD step 36752999 vol min/aver 0.306 load imb.: force 13.4% pme mesh/force 1.100 Step Time 36753000 73506.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60033e+03 2.44754e+04 1.79021e+04 1.90329e+02 3.46855e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58679e+04 -1.86342e+03 -2.59427e+05 5.94435e+02 -1.44191e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48536e+04 -8.93374e+04 1.30894e+06 2.93608e+02 -4.14109e+01 Constr. rmsd 2.91410e-06 DD step 36753999 vol min/aver 0.322 load imb.: force 12.1% pme mesh/force 1.093 Step Time 36754000 73508.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48010e+03 2.41908e+04 1.78583e+04 1.98054e+02 3.41387e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60177e+04 -2.26889e+03 -2.59408e+05 6.06827e+02 -1.44911e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49983e+04 -8.99126e+04 1.30904e+06 2.94382e+02 2.58615e+00 Constr. rmsd 3.01713e-06 DD step 36754999 vol min/aver 0.326 load imb.: force 9.5% pme mesh/force 1.149 Step Time 36755000 73510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41413e+03 2.43570e+04 1.80895e+04 1.89552e+02 3.40874e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61593e+04 -2.16962e+03 -2.59604e+05 6.25214e+02 -1.44530e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51259e+04 -8.94043e+04 1.30900e+06 2.95065e+02 1.12377e+02 Constr. rmsd 3.07796e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36755999 vol min/aver 0.338! load imb.: force 11.0% pme mesh/force 1.100 Step Time 36756000 73512.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39518e+03 2.43368e+04 1.80176e+04 1.77870e+02 3.39244e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60134e+04 -2.11811e+03 -2.59149e+05 6.18904e+02 -1.44315e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49524e+04 -8.93626e+04 1.30887e+06 2.94137e+02 4.97596e+01 Constr. rmsd 2.81446e-06 DD step 36756999 vol min/aver 0.351 load imb.: force 10.3% pme mesh/force 1.096 Step Time 36757000 73514.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54494e+03 2.44153e+04 1.79227e+04 2.00524e+02 3.59524e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62706e+04 -2.24041e+03 -2.59694e+05 6.59735e+02 -1.44326e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48584e+04 -8.94673e+04 1.30897e+06 2.93634e+02 2.83827e+02 Constr. rmsd 2.87137e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36757999 vol min/aver 0.332! load imb.: force 9.3% pme mesh/force 1.143 Step Time 36758000 73516.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47463e+03 2.45954e+04 1.80718e+04 1.74570e+02 3.41324e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60711e+04 -2.09641e+03 -2.58945e+05 6.14612e+02 -1.43626e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51756e+04 -8.84509e+04 1.30903e+06 2.95331e+02 3.48009e+02 Constr. rmsd 3.05770e-06 DD step 36758999 vol min/aver 0.325 load imb.: force 10.5% pme mesh/force 1.139 Step Time 36759000 73518.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28857e+03 2.44118e+04 1.80358e+04 1.86314e+02 3.37986e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57996e+04 -1.86109e+03 -2.59761e+05 6.33801e+02 -1.44886e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49367e+04 -8.99494e+04 1.30903e+06 2.94053e+02 4.03144e+02 Constr. rmsd 2.96277e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 36759999 vol min/aver 0.324! load imb.: force 20.2% pme mesh/force 1.008 Step Time 36760000 73520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51508e+03 2.42873e+04 1.80964e+04 1.60154e+02 3.40988e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60939e+04 -2.78237e+03 -2.58447e+05 6.32342e+02 -1.44034e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51805e+04 -8.88539e+04 1.30910e+06 2.95358e+02 -6.45525e+02 Constr. rmsd 3.05929e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 36760999 vol min/aver 0.345! load imb.: force 11.7% pme mesh/force 1.121 Step Time 36761000 73522.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60198e+03 2.42420e+04 1.81112e+04 1.87028e+02 3.57819e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59996e+04 -2.53102e+03 -2.59801e+05 6.54003e+02 -1.44958e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56080e+04 -8.93503e+04 1.30920e+06 2.97646e+02 -5.55315e+01 Constr. rmsd 2.85127e-06 DD step 36761999 vol min/aver 0.317 load imb.: force 11.6% pme mesh/force 1.110 Step Time 36762000 73524.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38744e+03 2.43983e+04 1.80826e+04 1.57418e+02 3.46401e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61042e+04 -2.87006e+03 -2.59016e+05 6.15800e+02 -1.44676e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51671e+04 -8.95087e+04 1.30939e+06 2.95286e+02 1.18488e+01 Constr. rmsd 2.97103e-06 DD step 36762999 vol min/aver 0.328 load imb.: force 9.9% pme mesh/force 1.129 Step Time 36763000 73526.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44736e+03 2.47469e+04 1.80063e+04 1.96309e+02 3.37004e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60621e+04 -2.03767e+03 -2.59144e+05 6.07377e+02 -1.43745e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55325e+04 -8.82128e+04 1.30940e+06 2.97242e+02 2.61336e+02 Constr. rmsd 2.92418e-06 DD step 36763999 vol min/aver 0.342 load imb.: force 10.2% pme mesh/force 1.125 Step Time 36764000 73528.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56519e+03 2.45967e+04 1.79922e+04 1.80611e+02 3.55560e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60257e+04 -2.55437e+03 -2.58793e+05 6.30834e+02 -1.43801e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55658e+04 -8.82349e+04 1.30932e+06 2.97420e+02 2.68626e+02 Constr. rmsd 2.91700e-06 DD step 36764999 vol min/aver 0.354 load imb.: force 14.0% pme mesh/force 1.106 Step Time 36765000 73530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66727e+03 2.42792e+04 1.80233e+04 1.78088e+02 3.37631e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60745e+04 -2.91931e+03 -2.58164e+05 6.06615e+02 -1.43878e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54722e+04 -8.84060e+04 1.30944e+06 2.96919e+02 -1.61626e+02 Constr. rmsd 3.18675e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 36765999 vol min/aver 0.348! load imb.: force 11.5% pme mesh/force 1.057 Step Time 36766000 73532.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41556e+03 2.48002e+04 1.79016e+04 1.89579e+02 3.40126e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61585e+04 -2.63331e+03 -2.59023e+05 6.07108e+02 -1.44182e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55131e+04 -8.86690e+04 1.30959e+06 2.97138e+02 9.08088e+01 Constr. rmsd 2.98592e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 36766999 vol min/aver 0.344! load imb.: force 10.3% pme mesh/force 1.127 Step Time 36767000 73534.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53517e+03 2.45991e+04 1.81647e+04 1.59651e+02 3.44324e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63082e+04 -2.89683e+03 -2.59571e+05 6.21854e+02 -1.44636e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51737e+04 -8.94622e+04 1.30967e+06 2.95321e+02 -7.11740e+02 Constr. rmsd 2.80331e-06 DD step 36767999 vol min/aver 0.329 load imb.: force 9.5% pme mesh/force 1.096 Step Time 36768000 73536.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51636e+03 2.45321e+04 1.80520e+04 2.16423e+02 3.41050e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59621e+04 -2.36322e+03 -2.59486e+05 6.52104e+02 -1.44507e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49503e+04 -8.95569e+04 1.30975e+06 2.94125e+02 3.47263e+01 Constr. rmsd 2.85182e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 36768999 vol min/aver 0.334! load imb.: force 8.1% pme mesh/force 1.101 Step Time 36769000 73538.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55877e+03 2.45828e+04 1.81469e+04 1.87254e+02 3.44593e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60156e+04 -2.41991e+03 -2.58834e+05 6.11501e+02 -1.43706e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50840e+04 -8.86217e+04 1.30963e+06 2.94841e+02 -1.40208e+02 Constr. rmsd 3.00188e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 36769999 vol min/aver 0.331! load imb.: force 12.1% pme mesh/force 1.151 Step Time 36770000 73540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63777e+03 2.45160e+04 1.81096e+04 1.93556e+02 3.41579e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60540e+04 -2.05423e+03 -2.58960e+05 6.18297e+02 -1.43469e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58081e+04 -8.76611e+04 1.30957e+06 2.98717e+02 -5.55919e+01 Constr. rmsd 3.04182e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 36770999 vol min/aver 0.344! load imb.: force 11.1% pme mesh/force 1.064 Step Time 36771000 73542.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63577e+03 2.39948e+04 1.79038e+04 1.86309e+02 3.50085e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62048e+04 -1.98521e+03 -2.59428e+05 5.89147e+02 -1.44398e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47510e+04 -8.96469e+04 1.30966e+06 2.93059e+02 -9.74245e+00 Constr. rmsd 2.98209e-06 DD step 36771999 vol min/aver 0.353 load imb.: force 10.4% pme mesh/force 1.099 Step Time 36772000 73544.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49316e+03 2.43284e+04 1.80821e+04 1.62201e+02 3.40737e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60658e+04 -2.30323e+03 -2.59340e+05 6.05510e+02 -1.44499e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53636e+04 -8.91352e+04 1.30984e+06 2.96338e+02 2.71615e+02 Constr. rmsd 2.98424e-06 DD step 36772999 vol min/aver 0.334 load imb.: force 10.9% pme mesh/force 1.118 Step Time 36773000 73546.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50819e+03 2.43680e+04 1.80172e+04 2.02418e+02 3.50430e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60812e+04 -1.23997e+03 -2.60231e+05 6.27719e+02 -1.44162e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55814e+04 -8.85807e+04 1.30981e+06 2.97504e+02 3.59374e+02 Constr. rmsd 3.04126e-06 DD step 36773999 vol min/aver 0.324 load imb.: force 11.5% pme mesh/force 1.084 Step Time 36774000 73548.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49098e+03 2.46693e+04 1.80913e+04 1.97121e+02 3.42699e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57098e+04 -2.16837e+03 -2.58883e+05 6.43669e+02 -1.43822e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56040e+04 -8.82182e+04 1.30993e+06 2.97625e+02 3.14447e+02 Constr. rmsd 3.07401e-06 DD step 36774999 vol min/aver 0.314 load imb.: force 11.0% pme mesh/force 1.117 Step Time 36775000 73550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45991e+03 2.42781e+04 1.79867e+04 1.96641e+02 3.39064e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61350e+04 -2.44396e+03 -2.58853e+05 6.17074e+02 -1.44233e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46331e+04 -8.96001e+04 1.30988e+06 2.92428e+02 -4.49934e+02 Constr. rmsd 3.00107e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36775999 vol min/aver 0.342! load imb.: force 13.0% pme mesh/force 1.089 Step Time 36776000 73552.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26479e+03 2.47895e+04 1.79507e+04 1.59931e+02 3.41563e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60332e+04 -2.09816e+03 -2.59553e+05 6.10179e+02 -1.44427e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50469e+04 -8.93802e+04 1.30989e+06 2.94643e+02 2.03021e+02 Constr. rmsd 2.97404e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 36776999 vol min/aver 0.341! load imb.: force 11.2% pme mesh/force 1.141 Step Time 36777000 73554.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39597e+03 2.42472e+04 1.79315e+04 1.37656e+02 3.37711e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60671e+04 -2.42755e+03 -2.59607e+05 6.15432e+02 -1.45263e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48228e+04 -9.04398e+04 1.30996e+06 2.93443e+02 2.71897e+02 Constr. rmsd 3.04026e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 36777999 vol min/aver 0.343! load imb.: force 9.4% pme mesh/force 1.115 Step Time 36778000 73556.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50778e+03 2.40457e+04 1.80306e+04 2.13137e+02 3.59301e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60276e+04 -1.84271e+03 -2.59924e+05 6.32881e+02 -1.44716e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50460e+04 -8.96704e+04 1.31010e+06 2.94638e+02 4.84507e+02 Constr. rmsd 2.83899e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 36778999 vol min/aver 0.321! load imb.: force 11.3% pme mesh/force 1.101 Step Time 36779000 73558.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56097e+03 2.44287e+04 1.79062e+04 1.73305e+02 3.55165e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62644e+04 -2.19875e+03 -2.59463e+05 6.03211e+02 -1.44173e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50751e+04 -8.90980e+04 1.31018e+06 2.94794e+02 4.60937e+02 Constr. rmsd 2.82741e-06 DD step 36779999 vol min/aver 0.327 load imb.: force 10.2% pme mesh/force 1.121 Step Time 36780000 73560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51187e+03 2.39986e+04 1.80132e+04 1.70696e+02 3.45225e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63034e+04 -1.97341e+03 -2.59930e+05 6.16476e+02 -1.44837e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52696e+04 -8.95672e+04 1.31015e+06 2.95835e+02 2.31343e+02 Constr. rmsd 2.95032e-06 DD step 36780999 vol min/aver 0.329 load imb.: force 11.8% pme mesh/force 1.095 Step Time 36781000 73562.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61484e+03 2.46202e+04 1.78499e+04 1.70811e+02 3.46225e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63403e+04 -2.34326e+03 -2.58660e+05 6.03794e+02 -1.43341e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48905e+04 -8.84506e+04 1.31019e+06 2.93805e+02 1.08347e+02 Constr. rmsd 2.88638e-06 DD step 36781999 vol min/aver 0.336 load imb.: force 10.2% pme mesh/force 1.076 Step Time 36782000 73564.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51487e+03 2.42779e+04 1.82115e+04 2.25953e+02 3.49990e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59716e+04 -1.93743e+03 -2.59446e+05 5.80283e+02 -1.44102e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54590e+04 -8.86425e+04 1.31007e+06 2.96849e+02 2.15940e+02 Constr. rmsd 3.12020e-06 DD step 36782999 vol min/aver 0.324 load imb.: force 10.2% pme mesh/force 1.076 Step Time 36783000 73566.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44035e+03 2.39384e+04 1.80798e+04 1.79386e+02 3.45583e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58632e+04 -1.95305e+03 -2.59807e+05 6.44623e+02 -1.45158e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56559e+04 -8.95022e+04 1.31009e+06 2.97902e+02 3.66430e+02 Constr. rmsd 2.89877e-06 DD step 36783999 vol min/aver 0.330 load imb.: force 9.3% pme mesh/force 1.077 Step Time 36784000 73568.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32986e+03 2.46148e+04 1.81898e+04 2.10010e+02 3.55030e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61626e+04 -2.81488e+03 -2.58960e+05 6.26702e+02 -1.44090e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49154e+04 -8.91750e+04 1.31015e+06 2.93939e+02 1.70075e+02 Constr. rmsd 2.98897e-06 DD step 36784999 vol min/aver 0.314 load imb.: force 10.3% pme mesh/force 1.099 Step Time 36785000 73570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69363e+03 2.38925e+04 1.80738e+04 1.61161e+02 3.47871e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59352e+04 -2.21264e+03 -2.59369e+05 5.83787e+02 -1.44763e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47967e+04 -8.99659e+04 1.31038e+06 2.93303e+02 -2.36022e+02 Constr. rmsd 3.02570e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36785999 vol min/aver 0.331! load imb.: force 8.5% pme mesh/force 1.069 Step Time 36786000 73572.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42861e+03 2.44819e+04 1.79255e+04 1.81002e+02 3.38853e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60541e+04 -1.61191e+03 -2.59877e+05 5.81807e+02 -1.44447e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53830e+04 -8.90643e+04 1.31042e+06 2.96442e+02 7.27061e+01 Constr. rmsd 2.98908e-06 DD step 36786999 vol min/aver 0.334 load imb.: force 8.6% pme mesh/force 1.066 Step Time 36787000 73574.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60588e+03 2.42778e+04 1.79280e+04 1.74368e+02 3.44333e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60258e+04 -2.34501e+03 -2.58908e+05 5.88359e+02 -1.44210e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53920e+04 -8.88177e+04 1.31027e+06 2.96490e+02 9.03676e+01 Constr. rmsd 3.11713e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 36787999 vol min/aver 0.334! load imb.: force 9.3% pme mesh/force 1.080 Step Time 36788000 73576.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43555e+03 2.44986e+04 1.80385e+04 1.79034e+02 3.44156e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58696e+04 -2.55332e+03 -2.58285e+05 6.12040e+02 -1.43764e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51690e+04 -8.85947e+04 1.31035e+06 2.95296e+02 -2.88432e+02 Constr. rmsd 2.93399e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 36788999 vol min/aver 0.328! load imb.: force 12.9% pme mesh/force 1.157 Step Time 36789000 73578.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36092e+03 2.41171e+04 1.80993e+04 1.74933e+02 3.57102e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61833e+04 -1.87755e+03 -2.60063e+05 6.25923e+02 -1.44808e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51819e+04 -8.96261e+04 1.31028e+06 2.95366e+02 2.69363e+02 Constr. rmsd 2.92673e-06 DD step 36789999 vol min/aver 0.323 load imb.: force 10.4% pme mesh/force 1.125 Step Time 36790000 73580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43628e+03 2.45575e+04 1.80328e+04 1.53037e+02 3.52115e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61079e+04 -2.82248e+03 -2.58540e+05 6.42637e+02 -1.43911e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41930e+04 -8.97182e+04 1.31035e+06 2.90072e+02 -4.21324e+02 Constr. rmsd 2.80262e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36790999 vol min/aver 0.324! load imb.: force 9.2% pme mesh/force 1.089 Step Time 36791000 73582.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47558e+03 2.47360e+04 1.79548e+04 1.93822e+02 3.35318e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59881e+04 -1.32262e+03 -2.60209e+05 6.27219e+02 -1.44203e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48209e+04 -8.93824e+04 1.31043e+06 2.93433e+02 3.04270e+02 Constr. rmsd 2.86091e-06 DD step 36791999 vol min/aver 0.314 load imb.: force 10.8% pme mesh/force 1.068 Step Time 36792000 73584.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30262e+03 2.43728e+04 1.81196e+04 2.28350e+02 3.46504e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58615e+04 -2.06155e+03 -2.59310e+05 6.34854e+02 -1.44387e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58171e+04 -8.85701e+04 1.31050e+06 2.98765e+02 -4.74601e+01 Constr. rmsd 3.05177e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36792999 vol min/aver 0.344! load imb.: force 12.8% pme mesh/force 1.109 Step Time 36793000 73586.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40091e+03 2.44293e+04 1.79352e+04 2.01317e+02 3.46334e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57012e+04 -1.65314e+03 -2.58933e+05 5.92779e+02 -1.43862e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50264e+04 -8.88357e+04 1.31042e+06 2.94533e+02 4.76737e+02 Constr. rmsd 3.07231e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36793999 vol min/aver 0.323! load imb.: force 9.1% pme mesh/force 1.093 Step Time 36794000 73588.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37260e+03 2.43235e+04 1.80451e+04 1.65167e+02 3.39710e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57462e+04 -2.58257e+03 -2.58454e+05 6.02872e+02 -1.44384e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53109e+04 -8.90729e+04 1.31030e+06 2.96056e+02 -6.09255e+01 Constr. rmsd 2.92207e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36794999 vol min/aver 0.311! load imb.: force 9.4% pme mesh/force 1.088 Step Time 36795000 73590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52135e+03 2.44564e+04 1.80752e+04 1.95852e+02 3.44533e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58878e+04 -2.31941e+03 -2.57861e+05 6.14206e+02 -1.42985e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56557e+04 -8.73288e+04 1.31033e+06 2.97901e+02 -1.75113e+02 Constr. rmsd 3.09164e-06 DD step 36795999 vol min/aver 0.328 load imb.: force 11.0% pme mesh/force 1.097 Step Time 36796000 73592.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35983e+03 2.44406e+04 1.80324e+04 1.73232e+02 3.39045e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58936e+04 -2.65211e+03 -2.58419e+05 6.17579e+02 -1.44164e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54758e+04 -8.86878e+04 1.31057e+06 2.96938e+02 -4.38351e+02 Constr. rmsd 3.15048e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36796999 vol min/aver 0.310! load imb.: force 9.5% pme mesh/force 1.085 Step Time 36797000 73594.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41495e+03 2.39818e+04 1.80019e+04 2.21469e+02 3.51354e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60104e+04 -1.57791e+03 -2.59761e+05 6.51904e+02 -1.44543e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56288e+04 -8.89147e+04 1.31065e+06 2.97757e+02 2.48150e+02 Constr. rmsd 2.94496e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36797999 vol min/aver 0.316! load imb.: force 8.6% pme mesh/force 1.091 Step Time 36798000 73596.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46814e+03 2.45251e+04 1.81525e+04 2.00082e+02 3.37759e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60232e+04 -2.20674e+03 -2.58744e+05 6.20200e+02 -1.43584e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55686e+04 -8.80154e+04 1.31063e+06 2.97435e+02 -1.68274e+02 Constr. rmsd 3.13167e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 36798999 vol min/aver 0.324! load imb.: force 13.1% pme mesh/force 1.105 Step Time 36799000 73598.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34137e+03 2.44040e+04 1.81357e+04 1.86212e+02 3.44928e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58027e+04 -2.85226e+03 -2.58467e+05 6.57296e+02 -1.44343e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57344e+04 -8.86082e+04 1.31058e+06 2.98323e+02 -2.29117e+02 Constr. rmsd 2.95600e-06 DD step 36799999 vol min/aver 0.349 load imb.: force 9.1% pme mesh/force 1.144 Step Time 36800000 73600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52280e+03 2.45755e+04 1.80607e+04 1.71904e+02 3.47555e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61545e+04 -2.27989e+03 -2.58491e+05 6.11200e+02 -1.43199e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54313e+04 -8.77677e+04 1.31051e+06 2.96700e+02 6.90529e+02 Constr. rmsd 2.93649e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36800999 vol min/aver 0.343! load imb.: force 10.4% pme mesh/force 1.104 Step Time 36801000 73602.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44975e+03 2.41499e+04 1.79246e+04 1.65750e+02 3.49295e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59847e+04 -2.00755e+03 -2.59069e+05 6.29810e+02 -1.44279e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51324e+04 -8.91470e+04 1.31050e+06 2.95100e+02 -1.57800e+02 Constr. rmsd 2.99571e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 36801999 vol min/aver 0.322! load imb.: force 9.5% pme mesh/force 1.105 Step Time 36802000 73604.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44306e+03 2.42942e+04 1.82235e+04 2.04747e+02 3.46589e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56857e+04 -2.59229e+03 -2.58666e+05 6.26420e+02 -1.44315e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49769e+04 -8.93381e+04 1.31068e+06 2.94268e+02 2.95873e+01 Constr. rmsd 2.96702e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36802999 vol min/aver 0.342! load imb.: force 12.8% pme mesh/force 1.066 Step Time 36803000 73606.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60983e+03 2.42578e+04 1.80385e+04 1.55680e+02 3.54289e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61112e+04 -1.48029e+03 -2.59645e+05 6.33872e+02 -1.43776e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52922e+04 -8.84838e+04 1.31078e+06 2.95956e+02 4.20984e+02 Constr. rmsd 3.09469e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 36803999 vol min/aver 0.340! load imb.: force 10.5% pme mesh/force 1.113 Step Time 36804000 73608.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49406e+03 2.47722e+04 1.80456e+04 1.54543e+02 3.29583e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57861e+04 -2.30889e+03 -2.58897e+05 6.74587e+02 -1.43983e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51199e+04 -8.88631e+04 1.31090e+06 2.95034e+02 -1.90878e+02 Constr. rmsd 3.04324e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 36804999 vol min/aver 0.356! load imb.: force 9.5% pme mesh/force 1.098 Step Time 36805000 73610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54377e+03 2.42927e+04 1.79869e+04 1.76827e+02 3.52320e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61752e+04 -1.80216e+03 -2.59819e+05 6.28304e+02 -1.44294e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55475e+04 -8.87470e+04 1.31097e+06 2.97322e+02 1.50144e+02 Constr. rmsd 3.01952e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36805999 vol min/aver 0.349! load imb.: force 11.5% pme mesh/force 1.112 Step Time 36806000 73612.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47524e+03 2.40579e+04 1.79273e+04 1.80087e+02 3.38813e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59058e+04 -1.82261e+03 -2.60055e+05 6.71423e+02 -1.45271e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44894e+04 -9.07820e+04 1.31104e+06 2.91659e+02 8.89240e+00 Constr. rmsd 2.96468e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36806999 vol min/aver 0.348! load imb.: force 9.9% pme mesh/force 1.084 Step Time 36807000 73614.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51430e+03 2.40300e+04 1.82491e+04 2.26917e+02 3.48871e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60806e+04 -2.08817e+03 -2.59561e+05 6.10517e+02 -1.44449e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52818e+04 -8.91668e+04 1.31111e+06 2.95900e+02 -2.32848e+02 Constr. rmsd 2.98572e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36807999 vol min/aver 0.344! load imb.: force 11.5% pme mesh/force 1.068 Step Time 36808000 73616.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62178e+03 2.41919e+04 1.80191e+04 1.86190e+02 3.36786e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60007e+04 -2.59775e+03 -2.58549e+05 5.76857e+02 -1.44182e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47422e+04 -8.94399e+04 1.31120e+06 2.93012e+02 -6.38241e+02 Constr. rmsd 2.95571e-06 DD step 36808999 vol min/aver 0.341 load imb.: force 10.7% pme mesh/force 1.081 Step Time 36809000 73618.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38418e+03 2.42391e+04 1.79517e+04 2.05953e+02 3.42746e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60916e+04 -2.47942e+03 -2.59659e+05 5.67526e+02 -1.45271e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42648e+04 -9.10060e+04 1.31126e+06 2.90457e+02 2.19742e+02 Constr. rmsd 2.96231e-06 DD step 36809999 vol min/aver 0.348 load imb.: force 9.8% pme mesh/force 1.066 Step Time 36810000 73620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52396e+03 2.42791e+04 1.79698e+04 2.14078e+02 3.34150e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58834e+04 -2.31807e+03 -2.59343e+05 5.97905e+02 -1.44851e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44322e+04 -9.04190e+04 1.31139e+06 2.91352e+02 1.80267e+02 Constr. rmsd 2.87598e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36810999 vol min/aver 0.355! load imb.: force 10.1% pme mesh/force 1.092 Step Time 36811000 73622.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38780e+03 2.40472e+04 1.82188e+04 2.04866e+02 3.49752e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59934e+04 -1.97557e+03 -2.59956e+05 6.02151e+02 -1.44980e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54547e+04 -8.95256e+04 1.31144e+06 2.96825e+02 5.41643e+02 Constr. rmsd 2.94101e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36811999 vol min/aver 0.362! load imb.: force 11.3% pme mesh/force 1.087 Step Time 36812000 73624.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43048e+03 2.42732e+04 1.81414e+04 1.79383e+02 3.53806e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59747e+04 -2.48406e+03 -2.59094e+05 6.61927e+02 -1.44379e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51889e+04 -8.91905e+04 1.31152e+06 2.95403e+02 2.19103e+02 Constr. rmsd 3.01596e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36812999 vol min/aver 0.370! load imb.: force 10.2% pme mesh/force 1.088 Step Time 36813000 73626.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66771e+03 2.44679e+04 1.78208e+04 1.66648e+02 3.31753e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60355e+04 -2.63130e+03 -2.58622e+05 6.95869e+02 -1.44082e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53146e+04 -8.87669e+04 1.31142e+06 2.96076e+02 -5.06529e+02 Constr. rmsd 3.08546e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 36813999 vol min/aver 0.360! load imb.: force 24.4% pme mesh/force 0.991 Step Time 36814000 73628.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62590e+03 2.44125e+04 1.80982e+04 2.28458e+02 3.45716e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57099e+04 -2.08690e+03 -2.58915e+05 6.38339e+02 -1.43831e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54179e+04 -8.84132e+04 1.31157e+06 2.96628e+02 4.50236e+02 Constr. rmsd 3.04527e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36814999 vol min/aver 0.351! load imb.: force 9.3% pme mesh/force 1.100 Step Time 36815000 73630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48243e+03 2.42983e+04 1.79491e+04 1.83759e+02 3.57370e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61437e+04 -2.75361e+03 -2.59099e+05 5.80887e+02 -1.44641e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58636e+04 -8.87774e+04 1.31164e+06 2.99014e+02 3.73709e+02 Constr. rmsd 2.97794e-06 DD step 36815999 vol min/aver 0.335 load imb.: force 10.3% pme mesh/force 1.090 Step Time 36816000 73632.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58191e+03 2.43778e+04 1.80860e+04 1.69919e+02 3.47368e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59206e+04 -1.96596e+03 -2.59719e+05 6.15838e+02 -1.44459e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55145e+04 -8.89445e+04 1.31163e+06 2.97145e+02 5.29237e+01 Constr. rmsd 3.04927e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36816999 vol min/aver 0.342! load imb.: force 10.1% pme mesh/force 1.063 Step Time 36817000 73634.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58785e+03 2.43376e+04 1.81625e+04 2.00210e+02 3.54023e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59365e+04 -1.76197e+03 -2.59774e+05 5.66520e+02 -1.44205e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57346e+04 -8.84700e+04 1.31155e+06 2.98323e+02 8.84542e+02 Constr. rmsd 3.03645e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36817999 vol min/aver 0.342! load imb.: force 8.4% pme mesh/force 1.094 Step Time 36818000 73636.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37634e+03 2.42373e+04 1.80887e+04 1.79916e+02 3.56126e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61929e+04 -2.71264e+03 -2.58673e+05 6.29748e+02 -1.44119e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55019e+04 -8.86175e+04 1.31150e+06 2.97078e+02 3.83642e+02 Constr. rmsd 3.00675e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 36818999 vol min/aver 0.353! load imb.: force 8.1% pme mesh/force 1.076 Step Time 36819000 73638.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62234e+03 2.44416e+04 1.81228e+04 1.57739e+02 3.45000e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61921e+04 -2.57830e+03 -2.58302e+05 6.32441e+02 -1.43261e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54250e+04 -8.78358e+04 1.31143e+06 2.96667e+02 -2.10003e+02 Constr. rmsd 2.97255e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36819999 vol min/aver 0.350! load imb.: force 9.9% pme mesh/force 1.095 Step Time 36820000 73640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63592e+03 2.43021e+04 1.81074e+04 2.01412e+02 3.48734e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59996e+04 -1.27669e+03 -2.59207e+05 6.32369e+02 -1.43118e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49251e+04 -8.81928e+04 1.31136e+06 2.93991e+02 -3.29129e+02 Constr. rmsd 2.95785e-06 DD step 36820999 vol min/aver 0.327 load imb.: force 16.6% pme mesh/force 1.053 Step Time 36821000 73642.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53004e+03 2.46694e+04 1.79301e+04 1.77977e+02 3.54045e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61073e+04 -2.59247e+03 -2.58538e+05 6.10001e+02 -1.43566e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58986e+04 -8.76669e+04 1.31147e+06 2.99202e+02 -2.29458e+02 Constr. rmsd 3.00138e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36821999 vol min/aver 0.349! load imb.: force 11.0% pme mesh/force 1.076 Step Time 36822000 73644.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51408e+03 2.45460e+04 1.82081e+04 1.72727e+02 3.40250e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59810e+04 -2.56919e+03 -2.58200e+05 6.24649e+02 -1.43320e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58481e+04 -8.74717e+04 1.31162e+06 2.98931e+02 1.57805e+02 Constr. rmsd 2.98166e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36822999 vol min/aver 0.345! load imb.: force 14.9% pme mesh/force 1.113 Step Time 36823000 73646.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43793e+03 2.43414e+04 1.80662e+04 2.05398e+02 3.43863e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63234e+04 -2.50559e+03 -2.58344e+05 6.28538e+02 -1.43408e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55966e+04 -8.78117e+04 1.31178e+06 2.97585e+02 2.38777e+02 Constr. rmsd 3.03475e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36823999 vol min/aver 0.359! load imb.: force 13.1% pme mesh/force 1.049 Step Time 36824000 73648.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35722e+03 2.41422e+04 1.79890e+04 1.93727e+02 3.45172e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60342e+04 -2.74348e+03 -2.58730e+05 6.06937e+02 -1.44699e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50877e+04 -8.96112e+04 1.31191e+06 2.94861e+02 2.61494e+02 Constr. rmsd 2.86504e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36824999 vol min/aver 0.340! load imb.: force 14.4% pme mesh/force 1.082 Step Time 36825000 73650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35057e+03 2.42739e+04 1.82389e+04 1.97601e+02 3.43127e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58705e+04 -2.36323e+03 -2.58540e+05 6.14224e+02 -1.43926e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55096e+04 -8.84163e+04 1.31181e+06 2.97119e+02 2.97823e+02 Constr. rmsd 3.08113e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36825999 vol min/aver 0.351! load imb.: force 11.7% pme mesh/force 1.048 Step Time 36826000 73652.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32027e+03 2.42578e+04 1.80085e+04 1.66268e+02 3.45616e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61035e+04 -1.87585e+03 -2.59921e+05 6.43547e+02 -1.44841e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51266e+04 -8.97143e+04 1.31175e+06 2.95069e+02 2.30703e+02 Constr. rmsd 2.93534e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36826999 vol min/aver 0.357! load imb.: force 11.2% pme mesh/force 1.073 Step Time 36827000 73654.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31107e+03 2.41283e+04 1.79496e+04 1.79684e+02 3.42432e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60356e+04 -1.97021e+03 -2.59292e+05 6.36553e+02 -1.44597e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49625e+04 -8.96344e+04 1.31178e+06 2.94191e+02 7.88435e+01 Constr. rmsd 3.00408e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36827999 vol min/aver 0.370! load imb.: force 9.8% pme mesh/force 1.074 Step Time 36828000 73656.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41963e+03 2.40073e+04 1.80987e+04 1.75761e+02 3.53819e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61404e+04 -2.69795e+03 -2.59175e+05 6.39213e+02 -1.44854e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61864e+04 -8.86677e+04 1.31183e+06 3.00742e+02 -3.13819e+02 Constr. rmsd 3.06837e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36828999 vol min/aver 0.346! load imb.: force 10.4% pme mesh/force 1.075 Step Time 36829000 73658.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55963e+03 2.39692e+04 1.80054e+04 2.10799e+02 3.48144e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60648e+04 -1.95770e+03 -2.59775e+05 6.32237e+02 -1.44810e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53613e+04 -8.94483e+04 1.31185e+06 2.96325e+02 1.88276e+02 Constr. rmsd 3.08926e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36829999 vol min/aver 0.331! load imb.: force 9.2% pme mesh/force 1.127 Step Time 36830000 73660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59369e+03 2.46193e+04 1.78999e+04 1.54817e+02 3.34540e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59805e+04 -2.09408e+03 -2.59830e+05 6.20740e+02 -1.44710e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53608e+04 -8.93488e+04 1.31201e+06 2.96323e+02 -6.44023e+01 Constr. rmsd 2.97789e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36830999 vol min/aver 0.338! load imb.: force 9.0% pme mesh/force 1.103 Step Time 36831000 73662.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49859e+03 2.42283e+04 1.81495e+04 1.76043e+02 3.48243e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62510e+04 -2.41017e+03 -2.58811e+05 6.19306e+02 -1.43816e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53783e+04 -8.84377e+04 1.31196e+06 2.96417e+02 1.00385e+02 Constr. rmsd 3.11812e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36831999 vol min/aver 0.341! load imb.: force 8.7% pme mesh/force 1.122 Step Time 36832000 73664.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36109e+03 2.43632e+04 1.80862e+04 1.45016e+02 3.48192e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63035e+04 -2.37137e+03 -2.59271e+05 6.31211e+02 -1.44271e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46964e+04 -8.95741e+04 1.31199e+06 2.92767e+02 8.29363e+01 Constr. rmsd 2.98316e-06 DD step 36832999 vol min/aver 0.348 load imb.: force 9.0% pme mesh/force 1.099 Step Time 36833000 73666.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49451e+03 2.42314e+04 1.79851e+04 1.93462e+02 3.38395e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60919e+04 -2.21667e+03 -2.59204e+05 6.29853e+02 -1.44410e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51512e+04 -8.92592e+04 1.31221e+06 2.95201e+02 2.57391e+02 Constr. rmsd 2.93242e-06 DD step 36833999 vol min/aver 0.340 load imb.: force 10.9% pme mesh/force 1.114 Step Time 36834000 73668.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.77359e+03 2.40984e+04 1.79498e+04 1.72627e+02 3.38988e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60441e+04 -2.80237e+03 -2.57945e+05 5.72875e+02 -1.43746e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52936e+04 -8.84524e+04 1.31221e+06 2.95963e+02 -4.77558e+02 Constr. rmsd 3.03187e-06 DD step 36834999 vol min/aver 0.328 load imb.: force 9.0% pme mesh/force 1.085 Step Time 36835000 73670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33953e+03 2.43349e+04 1.79525e+04 1.78888e+02 3.41066e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59249e+04 -2.41828e+03 -2.59469e+05 6.23905e+02 -1.45122e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46013e+04 -9.05207e+04 1.31223e+06 2.92257e+02 1.43205e+02 Constr. rmsd 2.95140e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36835999 vol min/aver 0.342! load imb.: force 11.3% pme mesh/force 1.084 Step Time 36836000 73672.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48553e+03 2.43904e+04 1.81368e+04 1.96898e+02 3.37165e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57648e+04 -2.36185e+03 -2.59001e+05 6.07360e+02 -1.44410e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50104e+04 -8.93994e+04 1.31233e+06 2.94447e+02 -1.36728e+02 Constr. rmsd 3.01262e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 36836999 vol min/aver 0.352! load imb.: force 8.3% pme mesh/force 1.114 Step Time 36837000 73674.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56945e+03 2.43434e+04 1.81484e+04 2.21468e+02 3.60661e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60241e+04 -2.52436e+03 -2.58541e+05 6.00868e+02 -1.43551e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54299e+04 -8.81211e+04 1.31244e+06 2.96692e+02 -1.75846e+02 Constr. rmsd 3.09305e-06 DD step 36837999 vol min/aver 0.341 load imb.: force 12.4% pme mesh/force 1.072 Step Time 36838000 73676.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43755e+03 2.45298e+04 1.80320e+04 1.50636e+02 3.38270e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58236e+04 -2.43983e+03 -2.58857e+05 6.38891e+02 -1.44302e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57488e+04 -8.85530e+04 1.31257e+06 2.98400e+02 -1.87971e+02 Constr. rmsd 2.90047e-06 DD step 36838999 vol min/aver 0.349 load imb.: force 14.6% pme mesh/force 1.098 Step Time 36839000 73678.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22418e+03 2.47285e+04 1.82337e+04 1.47934e+02 3.45114e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57252e+04 -2.75166e+03 -2.58122e+05 6.52766e+02 -1.43710e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60534e+04 -8.76563e+04 1.31259e+06 3.00030e+02 4.22503e+01 Constr. rmsd 3.04918e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36839999 vol min/aver 0.372! load imb.: force 9.6% pme mesh/force 1.129 Step Time 36840000 73680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44253e+03 2.43701e+04 1.81177e+04 1.81223e+02 3.52075e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56313e+04 -2.68286e+03 -2.58479e+05 6.44028e+02 -1.44254e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61705e+04 -8.80840e+04 1.31238e+06 3.00657e+02 8.89129e+01 Constr. rmsd 2.99972e-06 DD step 36840999 vol min/aver 0.348 load imb.: force 9.0% pme mesh/force 1.100 Step Time 36841000 73682.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56193e+03 2.47735e+04 1.79879e+04 1.81595e+02 3.45992e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59977e+04 -2.47421e+03 -2.59195e+05 6.43358e+02 -1.44063e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55468e+04 -8.85165e+04 1.31247e+06 2.97318e+02 -6.49314e+01 Constr. rmsd 2.98296e-06 DD step 36841999 vol min/aver 0.331 load imb.: force 11.1% pme mesh/force 1.084 Step Time 36842000 73684.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72191e+03 2.48103e+04 1.79802e+04 2.13050e+02 3.44987e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59850e+04 -2.47417e+03 -2.58318e+05 6.21283e+02 -1.43010e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58007e+04 -8.72098e+04 1.31261e+06 2.98677e+02 -1.97323e+02 Constr. rmsd 2.94433e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36842999 vol min/aver 0.327! load imb.: force 11.7% pme mesh/force 1.100 Step Time 36843000 73686.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49447e+03 2.45009e+04 1.80790e+04 1.45536e+02 3.50157e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58553e+04 -2.43055e+03 -2.58424e+05 6.58727e+02 -1.43619e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56854e+04 -8.79336e+04 1.31266e+06 2.98060e+02 6.00745e+02 Constr. rmsd 2.97238e-06 DD step 36843999 vol min/aver 0.335 load imb.: force 9.7% pme mesh/force 1.089 Step Time 36844000 73688.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35965e+03 2.48800e+04 1.81999e+04 1.81953e+02 3.45803e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59571e+04 -2.42002e+03 -2.59205e+05 5.91556e+02 -1.43997e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53818e+04 -8.86149e+04 1.31252e+06 2.96435e+02 -2.08601e+02 Constr. rmsd 2.98580e-06 DD step 36844999 vol min/aver 0.318 load imb.: force 11.8% pme mesh/force 1.126 Step Time 36845000 73690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49177e+03 2.38799e+04 1.80604e+04 1.74840e+02 3.51426e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60063e+04 -2.24359e+03 -2.58975e+05 6.10276e+02 -1.44481e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54285e+04 -8.90525e+04 1.31238e+06 2.96685e+02 3.87590e+01 Constr. rmsd 2.95107e-06 DD step 36845999 vol min/aver 0.348 load imb.: force 12.3% pme mesh/force 1.079 Step Time 36846000 73692.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34781e+03 2.41049e+04 1.79725e+04 2.08011e+02 3.58274e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62361e+04 -2.39947e+03 -2.58899e+05 6.05101e+02 -1.44241e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52909e+04 -8.89503e+04 1.31249e+06 2.95949e+02 4.78879e+02 Constr. rmsd 2.99890e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36846999 vol min/aver 0.331! load imb.: force 14.4% pme mesh/force 1.081 Step Time 36847000 73694.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43306e+03 2.42161e+04 1.81973e+04 1.82664e+02 3.49027e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62730e+04 -2.55425e+03 -2.58626e+05 5.72165e+02 -1.43815e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55777e+04 -8.82377e+04 1.31244e+06 2.97484e+02 -2.69555e+02 Constr. rmsd 3.05794e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36847999 vol min/aver 0.330! load imb.: force 11.7% pme mesh/force 1.070 Step Time 36848000 73696.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41823e+03 2.45634e+04 1.81199e+04 1.58581e+02 3.38739e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59747e+04 -2.51350e+03 -2.58540e+05 6.53040e+02 -1.43778e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59466e+04 -8.78316e+04 1.31263e+06 2.99458e+02 -3.55082e+02 Constr. rmsd 2.99307e-06 DD step 36848999 vol min/aver 0.333 load imb.: force 11.3% pme mesh/force 1.103 Step Time 36849000 73698.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49729e+03 2.45259e+04 1.82334e+04 1.99237e+02 3.40862e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60287e+04 -1.91408e+03 -2.58910e+05 6.37561e+02 -1.43293e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52014e+04 -8.80919e+04 1.31271e+06 2.95469e+02 -1.54599e+02 Constr. rmsd 3.06218e-06 DD step 36849999 vol min/aver 0.346 load imb.: force 11.0% pme mesh/force 1.106 Step Time 36850000 73700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53752e+03 2.46440e+04 1.80926e+04 1.48774e+02 3.56314e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62411e+04 -2.20509e+03 -2.58856e+05 6.51552e+02 -1.43183e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56905e+04 -8.74922e+04 1.31277e+06 2.98088e+02 4.84146e+01 Constr. rmsd 3.10390e-06 DD step 36850999 vol min/aver 0.325 load imb.: force 10.4% pme mesh/force 1.114 Step Time 36851000 73702.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49416e+03 2.43759e+04 1.82325e+04 1.73812e+02 3.51537e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59852e+04 -2.18500e+03 -2.58808e+05 6.56952e+02 -1.43559e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47313e+04 -8.88274e+04 1.31281e+06 2.92953e+02 2.12346e+02 Constr. rmsd 2.87638e-06 DD step 36851999 vol min/aver 0.325 load imb.: force 10.4% pme mesh/force 1.086 Step Time 36852000 73704.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63250e+03 2.44282e+04 1.80164e+04 2.16857e+02 3.38572e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59627e+04 -2.74051e+03 -2.57932e+05 6.50994e+02 -1.43380e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56045e+04 -8.77751e+04 1.31274e+06 2.97627e+02 -4.37653e+02 Constr. rmsd 3.02100e-06 DD step 36852999 vol min/aver 0.331 load imb.: force 8.4% pme mesh/force 1.101 Step Time 36853000 73706.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57563e+03 2.43228e+04 1.79770e+04 1.71814e+02 3.40289e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59522e+04 -1.76436e+03 -2.58580e+05 6.28482e+02 -1.43314e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54144e+04 -8.78995e+04 1.31283e+06 2.96610e+02 3.19386e+02 Constr. rmsd 3.03563e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36853999 vol min/aver 0.335! load imb.: force 9.5% pme mesh/force 1.118 Step Time 36854000 73708.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47814e+03 2.41879e+04 1.80198e+04 2.06403e+02 3.51985e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57734e+04 -2.23221e+03 -2.58315e+05 6.54725e+02 -1.43707e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60991e+04 -8.76076e+04 1.31283e+06 3.00275e+02 7.46444e+01 Constr. rmsd 2.98227e-06 DD step 36854999 vol min/aver 0.335 load imb.: force 13.8% pme mesh/force 1.136 Step Time 36855000 73710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53955e+03 2.41400e+04 1.79218e+04 2.26781e+02 3.39198e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57003e+04 -2.16775e+03 -2.58705e+05 6.46679e+02 -1.44305e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52139e+04 -8.90915e+04 1.31302e+06 2.95537e+02 -4.53700e+01 Constr. rmsd 2.97148e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36855999 vol min/aver 0.323! load imb.: force 9.1% pme mesh/force 1.095 Step Time 36856000 73712.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44288e+03 2.40862e+04 1.78863e+04 1.90496e+02 3.37744e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58156e+04 -2.38899e+03 -2.59098e+05 6.41982e+02 -1.45046e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45088e+04 -9.05374e+04 1.31307e+06 2.91762e+02 1.43745e+01 Constr. rmsd 3.03647e-06 DD step 36856999 vol min/aver 0.308 load imb.: force 11.8% pme mesh/force 1.115 Step Time 36857000 73714.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44162e+03 2.42171e+04 1.80915e+04 1.64813e+02 3.37218e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56737e+04 -2.29587e+03 -2.59029e+05 6.19283e+02 -1.44745e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42606e+04 -9.04845e+04 1.31320e+06 2.90434e+02 6.93009e+01 Constr. rmsd 2.96237e-06 DD step 36857999 vol min/aver 0.286 load imb.: force 11.8% pme mesh/force 1.069 Step Time 36858000 73716.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.17551e+03 2.43711e+04 1.80932e+04 1.82296e+02 3.44056e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57582e+04 -2.26359e+03 -2.59287e+05 6.64724e+02 -1.44865e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53548e+04 -8.95105e+04 1.31320e+06 2.96291e+02 2.43843e+02 Constr. rmsd 3.09658e-06 DD step 36858999 vol min/aver 0.307 load imb.: force 8.6% pme mesh/force 1.127 Step Time 36859000 73718.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45707e+03 2.41940e+04 1.79189e+04 1.65797e+02 3.35387e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55791e+04 -2.42879e+03 -2.58858e+05 5.92259e+02 -1.45025e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47316e+04 -9.02938e+04 1.31305e+06 2.92955e+02 -4.04600e+02 Constr. rmsd 3.09458e-06 DD step 36859999 vol min/aver 0.331 load imb.: force 10.5% pme mesh/force 1.072 Step Time 36860000 73720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49945e+03 2.40325e+04 1.80565e+04 1.88394e+02 3.43631e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58325e+04 -2.45868e+03 -2.58804e+05 6.62057e+02 -1.44554e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54108e+04 -8.91437e+04 1.31314e+06 2.96590e+02 -3.49547e+01 Constr. rmsd 2.99700e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 36860999 vol min/aver 0.349! load imb.: force 8.7% pme mesh/force 1.102 Step Time 36861000 73722.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57717e+03 2.42146e+04 1.80578e+04 1.96353e+02 3.38571e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59820e+04 -1.80836e+03 -2.59832e+05 5.63055e+02 -1.44664e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49950e+04 -8.96688e+04 1.31332e+06 2.94365e+02 1.28929e+02 Constr. rmsd 3.11428e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 36861999 vol min/aver 0.352! load imb.: force 16.7% pme mesh/force 1.065 Step Time 36862000 73724.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31870e+03 2.45110e+04 1.80630e+04 1.74348e+02 3.35678e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57135e+04 -2.54084e+03 -2.58669e+05 5.95848e+02 -1.44477e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52783e+04 -8.91988e+04 1.31361e+06 2.95881e+02 -1.22695e+02 Constr. rmsd 3.04888e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36862999 vol min/aver 0.359! load imb.: force 10.2% pme mesh/force 1.093 Step Time 36863000 73726.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49864e+03 2.41422e+04 1.79656e+04 1.56887e+02 3.50567e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61092e+04 -2.13029e+03 -2.60232e+05 6.27581e+02 -1.45357e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51370e+04 -9.02199e+04 1.31369e+06 2.95125e+02 2.47632e+02 Constr. rmsd 3.00508e-06 DD step 36863999 vol min/aver 0.350 load imb.: force 12.8% pme mesh/force 1.069 Step Time 36864000 73728.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46971e+03 2.44680e+04 1.79843e+04 2.23342e+02 3.46798e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60769e+04 -3.09592e+03 -2.58867e+05 6.15348e+02 -1.44657e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49100e+04 -8.97475e+04 1.31366e+06 2.93910e+02 2.11669e+02 Constr. rmsd 2.97368e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36864999 vol min/aver 0.361! load imb.: force 11.2% pme mesh/force 1.098 Step Time 36865000 73730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49385e+03 2.47255e+04 1.81385e+04 1.73734e+02 3.47758e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59576e+04 -2.49100e+03 -2.58721e+05 6.07625e+02 -1.43637e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48406e+04 -8.87969e+04 1.31368e+06 2.93538e+02 1.39773e+02 Constr. rmsd 3.02477e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 36865999 vol min/aver 0.363! load imb.: force 9.1% pme mesh/force 1.091 Step Time 36866000 73732.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47182e+03 2.39047e+04 1.82942e+04 1.75672e+02 3.54413e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61250e+04 -2.37834e+03 -2.59309e+05 6.19177e+02 -1.44553e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44365e+04 -9.01165e+04 1.31370e+06 2.91376e+02 -5.60627e+01 Constr. rmsd 2.96540e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 36866999 vol min/aver 0.354! load imb.: force 11.6% pme mesh/force 1.080 Step Time 36867000 73734.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38881e+03 2.42688e+04 1.81019e+04 1.72066e+02 3.35818e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58640e+04 -3.01774e+03 -2.59040e+05 6.17512e+02 -1.45287e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42353e+04 -9.10513e+04 1.31368e+06 2.90298e+02 -3.67055e+02 Constr. rmsd 2.97464e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36867999 vol min/aver 0.281! load imb.: force 17.9% pme mesh/force 1.058 Step Time 36868000 73736.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70502e+03 2.42038e+04 1.81024e+04 1.87477e+02 3.36814e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59488e+04 -2.45594e+03 -2.59190e+05 6.19361e+02 -1.44511e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51206e+04 -8.93902e+04 1.31361e+06 2.95037e+02 -1.45463e+02 Constr. rmsd 2.89934e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 36868999 vol min/aver 0.334! load imb.: force 10.3% pme mesh/force 1.061 Step Time 36869000 73738.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47975e+03 2.44326e+04 1.79909e+04 1.87486e+02 3.54302e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63025e+04 -2.44694e+03 -2.59373e+05 6.36643e+02 -1.44247e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58346e+04 -8.84121e+04 1.31368e+06 2.98859e+02 2.25822e+02 Constr. rmsd 2.96069e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 36869999 vol min/aver 0.344! load imb.: force 9.3% pme mesh/force 1.109 Step Time 36870000 73740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57815e+03 2.44808e+04 1.80957e+04 1.56286e+02 3.34524e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59986e+04 -3.16704e+03 -2.58379e+05 6.26454e+02 -1.44265e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51738e+04 -8.90910e+04 1.31357e+06 2.95322e+02 -3.71388e+02 Constr. rmsd 3.20925e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36870999 vol min/aver 0.358! load imb.: force 13.3% pme mesh/force 1.062 Step Time 36871000 73742.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54925e+03 2.40088e+04 1.80378e+04 1.59803e+02 3.47684e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59285e+04 -2.40410e+03 -2.59384e+05 6.46018e+02 -1.44981e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45276e+04 -9.04537e+04 1.31368e+06 2.91863e+02 -3.03467e+01 Constr. rmsd 3.02863e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36871999 vol min/aver 0.363! load imb.: force 9.4% pme mesh/force 1.098 Step Time 36872000 73744.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.20370e+03 2.42973e+04 1.80332e+04 1.76412e+02 3.51179e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61517e+04 -2.36551e+03 -2.59480e+05 6.35365e+02 -1.44836e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49505e+04 -8.98857e+04 1.31367e+06 2.94127e+02 4.46791e+00 Constr. rmsd 2.86421e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 36872999 vol min/aver 0.344! load imb.: force 18.3% pme mesh/force 1.078 Step Time 36873000 73746.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35377e+03 2.41236e+04 1.81150e+04 1.90699e+02 3.50317e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62083e+04 -2.11020e+03 -2.59854e+05 6.33110e+02 -1.44836e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46655e+04 -9.01706e+04 1.31362e+06 2.92601e+02 -1.37995e+02 Constr. rmsd 3.02616e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 36873999 vol min/aver 0.348! load imb.: force 10.6% pme mesh/force 1.119 Step Time 36874000 73748.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35804e+03 2.40585e+04 1.83216e+04 1.76343e+02 3.61586e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61377e+04 -2.69170e+03 -2.59896e+05 6.20905e+02 -1.45299e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50390e+04 -9.02602e+04 1.31380e+06 2.94600e+02 6.57423e+01 Constr. rmsd 2.92380e-06 DD step 36874999 vol min/aver 0.320 load imb.: force 12.5% pme mesh/force 1.095 Step Time 36875000 73750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50267e+03 2.43902e+04 1.80993e+04 1.95888e+02 3.37699e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61186e+04 -2.65183e+03 -2.58611e+05 5.95702e+02 -1.43983e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58563e+04 -8.81269e+04 1.31392e+06 2.98975e+02 -3.87424e+02 Constr. rmsd 3.18172e-06 DD step 36875999 vol min/aver 0.330 load imb.: force 12.3% pme mesh/force 1.123 Step Time 36876000 73752.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54217e+03 2.43341e+04 1.80237e+04 1.99046e+02 3.45136e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61935e+04 -2.49660e+03 -2.59178e+05 6.06675e+02 -1.44324e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56589e+04 -8.86651e+04 1.31367e+06 2.97918e+02 -2.66418e+02 Constr. rmsd 2.97275e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 36876999 vol min/aver 0.344! load imb.: force 10.8% pme mesh/force 1.123 Step Time 36877000 73754.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48010e+03 2.42029e+04 1.80496e+04 2.25223e+02 3.45050e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60380e+04 -1.44610e+03 -2.59597e+05 6.39603e+02 -1.43957e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56710e+04 -8.82858e+04 1.31379e+06 2.97983e+02 4.82890e+02 Constr. rmsd 3.06258e-06 DD step 36877999 vol min/aver 0.324 load imb.: force 8.9% pme mesh/force 1.096 Step Time 36878000 73756.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60836e+03 2.43088e+04 1.79495e+04 1.66886e+02 3.40961e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63057e+04 -2.12669e+03 -2.59355e+05 5.88570e+02 -1.44144e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53279e+04 -8.88161e+04 1.31381e+06 2.96147e+02 -3.21688e+02 Constr. rmsd 2.94225e-06 DD step 36878999 vol min/aver 0.299 load imb.: force 9.9% pme mesh/force 1.126 Step Time 36879000 73758.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42710e+03 2.41644e+04 1.80083e+04 1.91237e+02 3.48175e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60318e+04 -2.37242e+03 -2.58738e+05 6.65354e+02 -1.44140e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56412e+04 -8.84992e+04 1.31380e+06 2.97824e+02 8.09826e+02 Constr. rmsd 2.89418e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 36879999 vol min/aver 0.327! load imb.: force 10.2% pme mesh/force 1.105 Step Time 36880000 73760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40996e+03 2.42765e+04 1.80087e+04 1.59239e+02 3.38551e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60989e+04 -2.50171e+03 -2.59641e+05 6.80901e+02 -1.45123e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49482e+04 -9.01746e+04 1.31386e+06 2.94114e+02 -3.41139e+01 Constr. rmsd 2.94096e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 36880999 vol min/aver 0.330! load imb.: force 9.6% pme mesh/force 1.114 Step Time 36881000 73762.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45485e+03 2.44353e+04 1.82556e+04 1.72719e+02 3.48309e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59644e+04 -2.04417e+03 -2.59409e+05 6.29562e+02 -1.44057e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54746e+04 -8.85828e+04 1.31389e+06 2.96932e+02 5.18574e+02 Constr. rmsd 3.02820e-06 DD step 36881999 vol min/aver 0.317 load imb.: force 11.7% pme mesh/force 1.124 Step Time 36882000 73764.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55382e+03 2.43112e+04 1.81801e+04 2.17614e+02 3.50343e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59777e+04 -1.84629e+03 -2.59335e+05 6.22473e+02 -1.43815e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54229e+04 -8.83923e+04 1.31397e+06 2.96655e+02 5.57799e+01 Constr. rmsd 3.04805e-06 DD step 36882999 vol min/aver 0.324 load imb.: force 10.2% pme mesh/force 1.111 Step Time 36883000 73766.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39209e+03 2.47228e+04 1.80915e+04 1.67549e+02 3.44901e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59693e+04 -2.43755e+03 -2.58774e+05 6.29828e+02 -1.43790e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51523e+04 -8.86372e+04 1.31417e+06 2.95207e+02 -8.21208e+01 Constr. rmsd 3.08961e-06 DD step 36883999 vol min/aver 0.340 load imb.: force 9.7% pme mesh/force 1.115 Step Time 36884000 73768.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56771e+03 2.40657e+04 1.80020e+04 2.05834e+02 3.32948e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58421e+04 -1.91287e+03 -2.59779e+05 6.45581e+02 -1.45033e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51708e+04 -8.98623e+04 1.31417e+06 2.95306e+02 -3.79772e+02 Constr. rmsd 3.05037e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36884999 vol min/aver 0.340! load imb.: force 10.2% pme mesh/force 1.086 Step Time 36885000 73770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50966e+03 2.38110e+04 1.80496e+04 1.58452e+02 3.47492e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60637e+04 -2.71008e+03 -2.59354e+05 6.19496e+02 -1.45377e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47128e+04 -9.06642e+04 1.31423e+06 2.92854e+02 -1.60345e+02 Constr. rmsd 2.91393e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 36885999 vol min/aver 0.325! load imb.: force 15.0% pme mesh/force 1.145 Step Time 36886000 73772.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45537e+03 2.40975e+04 1.78168e+04 1.90491e+02 3.47709e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61940e+04 -1.83938e+03 -2.60333e+05 5.94995e+02 -1.45346e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52614e+04 -9.00848e+04 1.31421e+06 2.95791e+02 5.03121e+02 Constr. rmsd 2.99418e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36886999 vol min/aver 0.324! load imb.: force 9.9% pme mesh/force 1.137 Step Time 36887000 73774.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28628e+03 2.43000e+04 1.80148e+04 1.88354e+02 3.48525e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63038e+04 -2.93450e+03 -2.58256e+05 6.32389e+02 -1.43980e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47325e+04 -8.92475e+04 1.31417e+06 2.92960e+02 1.55884e+02 Constr. rmsd 3.02687e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 36887999 vol min/aver 0.320! load imb.: force 11.0% pme mesh/force 1.100 Step Time 36888000 73776.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35323e+03 2.41685e+04 1.81075e+04 2.02745e+02 3.48964e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62887e+04 -2.77369e+03 -2.58766e+05 6.50372e+02 -1.44279e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49716e+04 -8.93076e+04 1.31416e+06 2.94240e+02 1.31665e+01 Constr. rmsd 2.99468e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 36888999 vol min/aver 0.329! load imb.: force 10.7% pme mesh/force 1.107 Step Time 36889000 73778.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.83448e+03 2.43384e+04 1.80818e+04 1.98355e+02 3.40487e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61752e+04 -2.44005e+03 -2.58545e+05 6.32967e+02 -1.43319e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54168e+04 -8.79019e+04 1.31416e+06 2.96622e+02 -4.90086e+02 Constr. rmsd 2.94954e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36889999 vol min/aver 0.331! load imb.: force 11.8% pme mesh/force 1.091 Step Time 36890000 73780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53081e+03 2.44504e+04 1.80373e+04 1.94280e+02 3.50710e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61116e+04 -2.29176e+03 -2.58936e+05 6.13869e+02 -1.43782e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57240e+04 -8.80582e+04 1.31418e+06 2.98267e+02 7.16408e+01 Constr. rmsd 2.96161e-06 DD step 36890999 vol min/aver 0.329 load imb.: force 9.3% pme mesh/force 1.119 Step Time 36891000 73782.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39053e+03 2.43622e+04 1.81806e+04 1.95600e+02 3.46572e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59527e+04 -2.44151e+03 -2.58648e+05 6.64157e+02 -1.43878e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44901e+04 -8.93876e+04 1.31434e+06 2.91662e+02 -4.03362e+02 Constr. rmsd 2.85334e-06 DD step 36891999 vol min/aver 0.326 load imb.: force 10.1% pme mesh/force 1.123 Step Time 36892000 73784.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51230e+03 2.42776e+04 1.79171e+04 1.54576e+02 3.55233e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60681e+04 -2.54554e+03 -2.58723e+05 6.54475e+02 -1.44132e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53556e+04 -8.87766e+04 1.31440e+06 2.96295e+02 1.46812e+02 Constr. rmsd 3.00737e-06 DD step 36892999 vol min/aver 0.331 load imb.: force 9.9% pme mesh/force 1.107 Step Time 36893000 73786.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54474e+03 2.44630e+04 1.79899e+04 2.28685e+02 3.35628e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60438e+04 -2.48713e+03 -2.59098e+05 6.04694e+02 -1.44354e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46660e+04 -8.96883e+04 1.31444e+06 2.92604e+02 -1.17733e+02 Constr. rmsd 2.85731e-06 DD step 36893999 vol min/aver 0.343 load imb.: force 10.2% pme mesh/force 1.129 Step Time 36894000 73788.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37725e+03 2.42472e+04 1.80661e+04 2.08387e+02 3.34605e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62495e+04 -2.78663e+03 -2.59226e+05 6.02329e+02 -1.44915e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55546e+04 -8.93609e+04 1.31457e+06 2.97360e+02 -4.26337e+02 Constr. rmsd 3.05133e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36894999 vol min/aver 0.349! load imb.: force 7.9% pme mesh/force 1.113 Step Time 36895000 73790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52169e+03 2.46285e+04 1.81645e+04 2.08842e+02 3.48378e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60206e+04 -2.42593e+03 -2.59881e+05 6.31114e+02 -1.44648e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54943e+04 -8.91536e+04 1.31490e+06 2.97037e+02 1.13046e+02 Constr. rmsd 2.86140e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36895999 vol min/aver 0.345! load imb.: force 8.3% pme mesh/force 1.094 Step Time 36896000 73792.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45366e+03 2.45062e+04 1.79912e+04 1.75536e+02 3.38527e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60644e+04 -2.96061e+03 -2.58733e+05 6.09666e+02 -1.44508e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50294e+04 -8.94783e+04 1.31483e+06 2.94549e+02 7.10917e+01 Constr. rmsd 2.96111e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36896999 vol min/aver 0.347! load imb.: force 10.5% pme mesh/force 1.114 Step Time 36897000 73794.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49752e+03 2.42808e+04 1.79320e+04 1.60197e+02 3.47268e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60623e+04 -2.86942e+03 -2.58844e+05 6.27904e+02 -1.44680e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49120e+04 -8.97683e+04 1.31474e+06 2.93920e+02 -3.98448e+01 Constr. rmsd 2.94592e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36897999 vol min/aver 0.342! load imb.: force 11.4% pme mesh/force 1.100 Step Time 36898000 73796.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33880e+03 2.43614e+04 1.81072e+04 1.83249e+02 3.49756e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59018e+04 -2.18813e+03 -2.59117e+05 6.29487e+02 -1.44285e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55119e+04 -8.87736e+04 1.31463e+06 2.97131e+02 -1.67999e+01 Constr. rmsd 2.86920e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36898999 vol min/aver 0.341! load imb.: force 12.1% pme mesh/force 1.111 Step Time 36899000 73798.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52832e+03 2.39364e+04 1.82426e+04 1.94053e+02 3.40081e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60999e+04 -2.67011e+03 -2.58420e+05 6.12493e+02 -1.44075e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54443e+04 -8.86310e+04 1.31459e+06 2.96770e+02 -1.13343e+02 Constr. rmsd 3.00229e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36899999 vol min/aver 0.343! load imb.: force 13.0% pme mesh/force 1.061 Step Time 36900000 73800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49995e+03 2.42611e+04 1.81961e+04 1.85514e+02 3.40241e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61130e+04 -2.91092e+03 -2.58568e+05 5.47415e+02 -1.44274e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48198e+04 -8.94539e+04 1.31481e+06 2.93427e+02 -2.79482e+02 Constr. rmsd 3.08336e-06 DD step 36900999 vol min/aver 0.317 load imb.: force 13.3% pme mesh/force 1.054 Step Time 36901000 73802.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52046e+03 2.42952e+04 1.82043e+04 2.25219e+02 3.49296e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61290e+04 -2.13490e+03 -2.59151e+05 5.49996e+02 -1.43868e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53976e+04 -8.84709e+04 1.31475e+06 2.96520e+02 2.96555e+02 Constr. rmsd 3.14281e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36901999 vol min/aver 0.331! load imb.: force 9.4% pme mesh/force 1.088 Step Time 36902000 73804.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45039e+03 2.47773e+04 1.80476e+04 1.53872e+02 3.35449e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58817e+04 -2.03307e+03 -2.58572e+05 6.34352e+02 -1.43306e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50576e+04 -8.82481e+04 1.31463e+06 2.94700e+02 3.13431e+02 Constr. rmsd 3.04401e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 36902999 vol min/aver 0.335! load imb.: force 8.2% pme mesh/force 1.079 Step Time 36903000 73806.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40046e+03 2.43352e+04 1.81821e+04 1.90609e+02 3.46122e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59686e+04 -2.82972e+03 -2.57752e+05 6.26164e+02 -1.43417e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49748e+04 -8.84423e+04 1.31464e+06 2.94257e+02 6.74097e+01 Constr. rmsd 2.92186e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36903999 vol min/aver 0.345! load imb.: force 10.2% pme mesh/force 1.059 Step Time 36904000 73808.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54142e+03 2.43860e+04 1.80663e+04 1.90420e+02 3.42084e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58384e+04 -2.22503e+03 -2.58850e+05 6.08469e+02 -1.44023e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59878e+04 -8.80354e+04 1.31478e+06 2.99679e+02 -1.65620e+02 Constr. rmsd 2.98761e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36904999 vol min/aver 0.320! load imb.: force 11.1% pme mesh/force 1.055 Step Time 36905000 73810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42984e+03 2.46118e+04 1.81609e+04 1.86611e+02 3.44076e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58344e+04 -2.93329e+03 -2.58155e+05 5.95323e+02 -1.43829e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54495e+04 -8.83792e+04 1.31482e+06 2.96797e+02 -3.13428e+02 Constr. rmsd 3.04301e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36905999 vol min/aver 0.348! load imb.: force 12.7% pme mesh/force 1.084 Step Time 36906000 73812.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53206e+03 2.43430e+04 1.80700e+04 1.98453e+02 3.50392e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57422e+04 -1.86006e+03 -2.59260e+05 6.40902e+02 -1.44090e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61617e+04 -8.79280e+04 1.31488e+06 3.00610e+02 2.30039e+02 Constr. rmsd 3.01823e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36906999 vol min/aver 0.334! load imb.: force 12.2% pme mesh/force 1.061 Step Time 36907000 73814.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49885e+03 2.41759e+04 1.82053e+04 1.74023e+02 3.47254e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58424e+04 -2.33376e+03 -2.59023e+05 6.35621e+02 -1.44352e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61124e+04 -8.82394e+04 1.31490e+06 3.00346e+02 -1.30877e+02 Constr. rmsd 3.03919e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36907999 vol min/aver 0.345! load imb.: force 10.2% pme mesh/force 1.077 Step Time 36908000 73816.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57554e+03 2.44536e+04 1.80915e+04 1.69093e+02 3.50072e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57219e+04 -2.36093e+03 -2.58741e+05 6.08435e+02 -1.43982e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58180e+04 -8.81636e+04 1.31503e+06 2.98770e+02 3.27772e+02 Constr. rmsd 3.10512e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36908999 vol min/aver 0.342! load imb.: force 14.2% pme mesh/force 1.111 Step Time 36909000 73818.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59372e+03 2.42095e+04 1.81837e+04 2.15621e+02 3.49590e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59370e+04 -2.30252e+03 -2.59008e+05 5.93341e+02 -1.44082e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54753e+04 -8.86064e+04 1.31506e+06 2.96936e+02 -6.17953e+01 Constr. rmsd 3.05992e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36909999 vol min/aver 0.349! load imb.: force 7.4% pme mesh/force 1.092 Step Time 36910000 73820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42436e+03 2.44234e+04 1.81712e+04 1.72429e+02 3.47979e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56705e+04 -2.41338e+03 -2.59030e+05 6.25167e+02 -1.44477e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52877e+04 -8.91892e+04 1.31525e+06 2.95932e+02 1.62096e+01 Constr. rmsd 2.99548e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36910999 vol min/aver 0.334! load imb.: force 14.4% pme mesh/force 1.099 Step Time 36911000 73822.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59495e+03 2.43532e+04 1.81732e+04 1.71693e+02 3.40830e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55613e+04 -2.65712e+03 -2.58891e+05 6.14155e+02 -1.44671e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50933e+04 -8.95781e+04 1.31539e+06 2.94891e+02 -2.42301e+01 Constr. rmsd 3.19975e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36911999 vol min/aver 0.339! load imb.: force 10.7% pme mesh/force 1.084 Step Time 36912000 73824.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66417e+03 2.42324e+04 1.80573e+04 1.79648e+02 3.40055e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58425e+04 -2.11488e+03 -2.59737e+05 6.12668e+02 -1.44862e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61253e+04 -8.87371e+04 1.31548e+06 3.00415e+02 5.33070e+02 Constr. rmsd 2.98071e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36912999 vol min/aver 0.343! load imb.: force 9.2% pme mesh/force 1.091 Step Time 36913000 73826.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68571e+03 2.40133e+04 1.81968e+04 2.09622e+02 3.53034e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57299e+04 -2.49369e+03 -2.58812e+05 5.97657e+02 -1.44342e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52695e+04 -8.90727e+04 1.31548e+06 2.95834e+02 -3.41520e+01 Constr. rmsd 2.88294e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36913999 vol min/aver 0.340! load imb.: force 7.5% pme mesh/force 1.065 Step Time 36914000 73828.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48151e+03 2.41584e+04 1.79601e+04 1.91805e+02 3.59312e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58819e+04 -2.68784e+03 -2.58565e+05 6.38537e+02 -1.44348e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49542e+04 -8.93936e+04 1.31535e+06 2.94146e+02 5.71024e+01 Constr. rmsd 3.05197e-06 DD step 36914999 vol min/aver 0.321 load imb.: force 9.6% pme mesh/force 1.041 Step Time 36915000 73830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57865e+03 2.39320e+04 1.80432e+04 1.88395e+02 3.48151e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59499e+04 -2.21323e+03 -2.59565e+05 5.92151e+02 -1.45013e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53696e+04 -8.96429e+04 1.31550e+06 2.96370e+02 4.73777e+02 Constr. rmsd 2.95667e-06 DD step 36915999 vol min/aver 0.339 load imb.: force 8.2% pme mesh/force 1.092 Step Time 36916000 73832.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40914e+03 2.36655e+04 1.78983e+04 1.41388e+02 3.46788e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58292e+04 -2.40552e+03 -2.59553e+05 6.05702e+02 -1.45941e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49461e+04 -9.09949e+04 1.31533e+06 2.94103e+02 -5.47398e+02 Constr. rmsd 3.04682e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36916999 vol min/aver 0.330! load imb.: force 9.7% pme mesh/force 1.071 Step Time 36917000 73834.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48961e+03 2.39031e+04 1.80250e+04 1.80291e+02 3.54287e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59780e+04 -2.76936e+03 -2.59286e+05 6.27411e+02 -1.45309e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45111e+04 -9.07982e+04 1.31550e+06 2.91775e+02 -6.71558e+01 Constr. rmsd 2.90486e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36917999 vol min/aver 0.338! load imb.: force 11.6% pme mesh/force 1.114 Step Time 36918000 73836.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39276e+03 2.42318e+04 1.81199e+04 1.77814e+02 3.36172e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56466e+04 -2.73324e+03 -2.59167e+05 6.17466e+02 -1.45353e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51795e+04 -9.01731e+04 1.31567e+06 2.95352e+02 -1.45245e+02 Constr. rmsd 2.93014e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36918999 vol min/aver 0.337! load imb.: force 9.1% pme mesh/force 1.068 Step Time 36919000 73838.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61811e+03 2.44871e+04 1.78677e+04 1.85101e+02 3.45687e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58629e+04 -3.25497e+03 -2.58275e+05 5.89577e+02 -1.44463e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.40109e+04 -9.04520e+04 1.31562e+06 2.89097e+02 -1.15491e+02 Constr. rmsd 2.83658e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36919999 vol min/aver 0.353! load imb.: force 10.5% pme mesh/force 1.098 Step Time 36920000 73840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54430e+03 2.42712e+04 1.78766e+04 1.79485e+02 3.43708e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58608e+04 -2.55984e+03 -2.59152e+05 6.29059e+02 -1.44914e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41703e+04 -9.07433e+04 1.31555e+06 2.89951e+02 7.19611e+01 Constr. rmsd 2.92436e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36920999 vol min/aver 0.350! load imb.: force 7.8% pme mesh/force 1.108 Step Time 36921000 73842.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42109e+03 2.43742e+04 1.81732e+04 2.17584e+02 3.42893e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56697e+04 -2.43026e+03 -2.59136e+05 6.27013e+02 -1.44655e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49008e+04 -8.97539e+04 1.31551e+06 2.93861e+02 -9.93592e+00 Constr. rmsd 2.95448e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 36921999 vol min/aver 0.334! load imb.: force 10.2% pme mesh/force 1.117 Step Time 36922000 73844.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57833e+03 2.44708e+04 1.80860e+04 1.99626e+02 3.39342e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55844e+04 -2.29801e+03 -2.59070e+05 6.36788e+02 -1.44419e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48831e+04 -8.95356e+04 1.31554e+06 2.93766e+02 -5.15416e+02 Constr. rmsd 2.97839e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36922999 vol min/aver 0.339! load imb.: force 10.2% pme mesh/force 1.078 Step Time 36923000 73846.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55829e+03 2.42891e+04 1.81950e+04 1.56428e+02 3.43943e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57113e+04 -1.68462e+03 -2.59907e+05 6.51384e+02 -1.44591e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58410e+04 -8.87496e+04 1.31561e+06 2.98893e+02 -5.64136e+02 Constr. rmsd 2.90507e-06 DD step 36923999 vol min/aver 0.352 load imb.: force 8.4% pme mesh/force 1.087 Step Time 36924000 73848.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59436e+03 2.44133e+04 1.81549e+04 1.82874e+02 3.44067e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58979e+04 -2.27945e+03 -2.58850e+05 6.37310e+02 -1.43808e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54869e+04 -8.83216e+04 1.31546e+06 2.96998e+02 -3.67624e+02 Constr. rmsd 3.11111e-06 DD step 36924999 vol min/aver 0.344 load imb.: force 9.6% pme mesh/force 1.093 Step Time 36925000 73850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70741e+03 2.41651e+04 1.80218e+04 1.81705e+02 3.40461e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56469e+04 -2.07195e+03 -2.59364e+05 6.21632e+02 -1.44686e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52066e+04 -8.94798e+04 1.31566e+06 2.95497e+02 -5.67977e+01 Constr. rmsd 2.97978e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 36925999 vol min/aver 0.352! load imb.: force 12.7% pme mesh/force 1.115 Step Time 36926000 73852.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52120e+03 2.44170e+04 1.78387e+04 2.08104e+02 3.40653e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58555e+04 -2.20406e+03 -2.59443e+05 6.36266e+02 -1.44764e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52893e+04 -8.94744e+04 1.31591e+06 2.95940e+02 8.51497e+01 Constr. rmsd 2.99352e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 36926999 vol min/aver 0.339! load imb.: force 10.6% pme mesh/force 1.122 Step Time 36927000 73854.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43188e+03 2.41410e+04 1.80432e+04 1.79092e+02 3.51910e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56680e+04 -2.02665e+03 -2.60175e+05 5.84314e+02 -1.45635e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44870e+04 -9.11477e+04 1.31585e+06 2.91646e+02 -2.18256e+02 Constr. rmsd 3.10060e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36927999 vol min/aver 0.350! load imb.: force 10.0% pme mesh/force 1.137 Step Time 36928000 73856.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48672e+03 2.41274e+04 1.80836e+04 2.05648e+02 3.42476e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57449e+04 -2.86983e+03 -2.58251e+05 6.40705e+02 -1.44407e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47953e+04 -8.96120e+04 1.31583e+06 2.93296e+02 -3.70709e+02 Constr. rmsd 2.89148e-06 DD step 36928999 vol min/aver 0.352 load imb.: force 9.5% pme mesh/force 1.128 Step Time 36929000 73858.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64838e+03 2.42333e+04 1.79410e+04 1.81328e+02 3.46352e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57433e+04 -2.03808e+03 -2.59214e+05 5.98301e+02 -1.44443e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55413e+04 -8.89013e+04 1.31579e+06 2.97289e+02 1.32415e+02 Constr. rmsd 3.02952e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36929999 vol min/aver 0.336! load imb.: force 10.6% pme mesh/force 1.138 Step Time 36930000 73860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60985e+03 2.47146e+04 1.80058e+04 1.69158e+02 3.47962e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59617e+04 -2.47744e+03 -2.58078e+05 6.49384e+02 -1.42965e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61287e+04 -8.68365e+04 1.31586e+06 3.00433e+02 -9.82561e+01 Constr. rmsd 3.02512e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 36930999 vol min/aver 0.359! load imb.: force 10.6% pme mesh/force 1.133 Step Time 36931000 73862.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53357e+03 2.45350e+04 1.80730e+04 1.91306e+02 3.44906e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58102e+04 -2.40590e+03 -2.58169e+05 6.20580e+02 -1.43362e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58752e+04 -8.74871e+04 1.31599e+06 2.99076e+02 6.14278e+01 Constr. rmsd 2.96175e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36931999 vol min/aver 0.364! load imb.: force 9.7% pme mesh/force 1.053 Step Time 36932000 73864.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51729e+03 2.45889e+04 1.78645e+04 1.94682e+02 3.49048e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59656e+04 -2.70861e+03 -2.58470e+05 6.21282e+02 -1.43936e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51758e+04 -8.87599e+04 1.31597e+06 2.95333e+02 -3.79852e+01 Constr. rmsd 2.82073e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36932999 vol min/aver 0.360! load imb.: force 7.9% pme mesh/force 1.143 Step Time 36933000 73866.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50831e+03 2.37572e+04 1.80811e+04 1.88388e+02 3.48054e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59726e+04 -2.24758e+03 -2.58493e+05 6.11310e+02 -1.44141e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50795e+04 -8.90611e+04 1.31594e+06 2.94817e+02 1.09896e+02 Constr. rmsd 3.16386e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 36933999 vol min/aver 0.349! load imb.: force 11.7% pme mesh/force 1.102 Step Time 36934000 73868.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45306e+03 2.42012e+04 1.80452e+04 1.44478e+02 3.43916e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58347e+04 -3.07592e+03 -2.58270e+05 6.26401e+02 -1.44601e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54070e+04 -8.91943e+04 1.31595e+06 2.96570e+02 -2.41173e+02 Constr. rmsd 2.97789e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 36934999 vol min/aver 0.359! load imb.: force 10.1% pme mesh/force 1.085 Step Time 36935000 73870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40450e+03 2.40470e+04 1.79391e+04 1.88058e+02 3.54644e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59931e+04 -2.60951e+03 -2.58751e+05 6.00684e+02 -1.44641e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57163e+04 -8.89252e+04 1.31604e+06 2.98226e+02 3.60713e+02 Constr. rmsd 2.99326e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36935999 vol min/aver 0.375! load imb.: force 11.1% pme mesh/force 1.119 Step Time 36936000 73872.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40190e+03 2.39885e+04 1.78396e+04 2.16339e+02 3.39407e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58977e+04 -2.04490e+03 -2.59613e+05 6.37402e+02 -1.45282e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54440e+04 -8.98379e+04 1.31610e+06 2.96768e+02 -2.89396e+02 Constr. rmsd 2.95072e-06 DD step 36936999 vol min/aver 0.352 load imb.: force 8.5% pme mesh/force 1.099 Step Time 36937000 73874.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37607e+03 2.43998e+04 1.79129e+04 1.70749e+02 3.51069e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59570e+04 -2.38143e+03 -2.59338e+05 6.01048e+02 -1.44791e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52721e+04 -8.95192e+04 1.31618e+06 2.95848e+02 -2.83703e+02 Constr. rmsd 3.00486e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36937999 vol min/aver 0.355! load imb.: force 7.5% pme mesh/force 1.110 Step Time 36938000 73876.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46365e+03 2.46697e+04 1.80950e+04 1.89155e+02 3.45420e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56889e+04 -3.26238e+03 -2.58120e+05 5.98742e+02 -1.44223e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49727e+04 -8.92505e+04 1.31625e+06 2.94245e+02 -1.31010e+02 Constr. rmsd 2.95784e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 36938999 vol min/aver 0.353! load imb.: force 9.3% pme mesh/force 1.102 Step Time 36939000 73878.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39105e+03 2.42064e+04 1.80462e+04 1.72807e+02 3.47477e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62014e+04 -2.25017e+03 -2.59888e+05 6.06279e+02 -1.45039e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54869e+04 -8.95523e+04 1.31622e+06 2.96998e+02 5.25336e+02 Constr. rmsd 3.06767e-06 DD step 36939999 vol min/aver 0.357 load imb.: force 9.8% pme mesh/force 1.176 Step Time 36940000 73880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50110e+03 2.38763e+04 1.82828e+04 2.08601e+02 3.65187e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58554e+04 -2.36514e+03 -2.59385e+05 6.05299e+02 -1.44769e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45538e+04 -9.02153e+04 1.31612e+06 2.92003e+02 3.44262e+02 Constr. rmsd 2.99064e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36940999 vol min/aver 0.359! load imb.: force 10.2% pme mesh/force 1.096 Step Time 36941000 73882.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41567e+03 2.46064e+04 1.79647e+04 1.66307e+02 3.42493e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56883e+04 -2.29168e+03 -2.58777e+05 6.15011e+02 -1.44187e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43686e+04 -8.98186e+04 1.31611e+06 2.91012e+02 -2.30498e+02 Constr. rmsd 2.75693e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36941999 vol min/aver 0.358! load imb.: force 8.5% pme mesh/force 1.118 Step Time 36942000 73884.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41520e+03 2.44143e+04 1.80889e+04 1.70328e+02 3.48128e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57526e+04 -1.91556e+03 -2.58955e+05 5.92696e+02 -1.43956e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53888e+04 -8.85669e+04 1.31623e+06 2.96473e+02 9.39612e+01 Constr. rmsd 3.03478e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36942999 vol min/aver 0.361! load imb.: force 12.3% pme mesh/force 1.109 Step Time 36943000 73886.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30694e+03 2.44338e+04 1.82025e+04 1.76193e+02 3.41639e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57262e+04 -2.28361e+03 -2.58511e+05 6.07475e+02 -1.43925e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51599e+04 -8.87652e+04 1.31627e+06 2.95247e+02 -4.92385e+00 Constr. rmsd 2.97391e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36943999 vol min/aver 0.339! load imb.: force 11.1% pme mesh/force 1.086 Step Time 36944000 73888.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36408e+03 2.44864e+04 1.80592e+04 1.83787e+02 3.50851e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56821e+04 -2.10002e+03 -2.58589e+05 6.25948e+02 -1.43779e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56773e+04 -8.81014e+04 1.31632e+06 2.98017e+02 5.71455e+02 Constr. rmsd 2.99528e-06 DD step 36944999 vol min/aver 0.341 load imb.: force 9.1% pme mesh/force 1.091 Step Time 36945000 73890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41140e+03 2.41042e+04 1.82059e+04 1.98338e+02 3.55757e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58041e+04 -1.81398e+03 -2.59339e+05 5.86683e+02 -1.44285e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49187e+04 -8.93661e+04 1.31638e+06 2.93956e+02 3.94807e+02 Constr. rmsd 3.08248e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 36945999 vol min/aver 0.365! load imb.: force 13.6% pme mesh/force 1.080 Step Time 36946000 73892.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54275e+03 2.44101e+04 1.78405e+04 2.17616e+02 3.49527e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58035e+04 -1.81911e+03 -2.59466e+05 5.75247e+02 -1.44400e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57233e+04 -8.86768e+04 1.31636e+06 2.98263e+02 1.43160e+02 Constr. rmsd 3.02525e-06 DD step 36946999 vol min/aver 0.347 load imb.: force 9.9% pme mesh/force 1.102 Step Time 36947000 73894.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41249e+03 2.44832e+04 1.81716e+04 1.70953e+02 3.52013e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58715e+04 -2.80453e+03 -2.58894e+05 6.55508e+02 -1.44414e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61340e+04 -8.82796e+04 1.31645e+06 3.00462e+02 1.45158e+01 Constr. rmsd 3.20065e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36947999 vol min/aver 0.358! load imb.: force 8.1% pme mesh/force 1.075 Step Time 36948000 73896.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58238e+03 2.42610e+04 1.80636e+04 1.68539e+02 3.47257e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56637e+04 -2.58067e+03 -2.58733e+05 5.91623e+02 -1.44511e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49756e+04 -8.95350e+04 1.31656e+06 2.94261e+02 2.59140e+02 Constr. rmsd 3.14701e-06 DD step 36948999 vol min/aver 0.350 load imb.: force 11.1% pme mesh/force 1.044 Step Time 36949000 73898.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48453e+03 2.41066e+04 1.79910e+04 1.86552e+02 3.56069e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59205e+04 -1.55955e+03 -2.59782e+05 5.97772e+02 -1.44494e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49096e+04 -8.95840e+04 1.31663e+06 2.93908e+02 1.92502e+02 Constr. rmsd 3.00084e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 36949999 vol min/aver 0.348! load imb.: force 10.6% pme mesh/force 1.081 Step Time 36950000 73900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43555e+03 2.44616e+04 1.80736e+04 1.90967e+02 3.46162e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58383e+04 -2.16174e+03 -2.59004e+05 6.36926e+02 -1.44068e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54365e+04 -8.86312e+04 1.31659e+06 2.96728e+02 1.52847e+02 Constr. rmsd 2.90266e-06 DD step 36950999 vol min/aver 0.356 load imb.: force 9.0% pme mesh/force 1.119 Step Time 36951000 73902.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49718e+03 2.42903e+04 1.81742e+04 2.00469e+02 3.46166e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59799e+04 -3.10774e+03 -2.58112e+05 6.07288e+02 -1.44009e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54239e+04 -8.85853e+04 1.31673e+06 2.96661e+02 -3.86601e+02 Constr. rmsd 2.99967e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36951999 vol min/aver 0.361! load imb.: force 8.5% pme mesh/force 1.094 Step Time 36952000 73904.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48545e+03 2.45605e+04 1.81914e+04 1.81676e+02 3.46934e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56330e+04 -2.36027e+03 -2.58742e+05 5.92380e+02 -1.43988e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58619e+04 -8.81265e+04 1.31676e+06 2.99005e+02 1.26498e+02 Constr. rmsd 3.03017e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36952999 vol min/aver 0.360! load imb.: force 6.8% pme mesh/force 1.081 Step Time 36953000 73906.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56805e+03 2.42427e+04 1.80755e+04 2.08999e+02 3.39757e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57154e+04 -1.48379e+03 -2.60204e+05 5.94792e+02 -1.44885e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56000e+04 -8.92851e+04 1.31691e+06 2.97603e+02 2.10867e+02 Constr. rmsd 3.14440e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36953999 vol min/aver 0.350! load imb.: force 10.3% pme mesh/force 1.118 Step Time 36954000 73908.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54955e+03 2.45523e+04 1.82076e+04 1.61127e+02 3.37138e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56778e+04 -2.59705e+03 -2.58713e+05 6.59029e+02 -1.44132e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57610e+04 -8.83706e+04 1.31675e+06 2.98465e+02 -3.49427e+02 Constr. rmsd 3.10456e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36954999 vol min/aver 0.345! load imb.: force 10.8% pme mesh/force 1.105 Step Time 36955000 73910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43621e+03 2.46255e+04 1.81257e+04 1.90339e+02 3.41962e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59070e+04 -2.30035e+03 -2.58449e+05 5.92961e+02 -1.43452e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56861e+04 -8.77662e+04 1.31670e+06 2.98064e+02 6.77419e+01 Constr. rmsd 3.02660e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36955999 vol min/aver 0.345! load imb.: force 10.1% pme mesh/force 1.095 Step Time 36956000 73912.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48740e+03 2.42681e+04 1.80977e+04 1.82449e+02 3.65445e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58078e+04 -2.43575e+03 -2.58889e+05 6.35494e+02 -1.44191e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55250e+04 -8.86663e+04 1.31694e+06 2.97201e+02 2.97004e+02 Constr. rmsd 3.00209e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36956999 vol min/aver 0.353! load imb.: force 8.2% pme mesh/force 1.098 Step Time 36957000 73914.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.73905e+03 2.45438e+04 1.80937e+04 2.11028e+02 3.39992e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56806e+04 -2.37565e+03 -2.58617e+05 6.39269e+02 -1.43685e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57446e+04 -8.79404e+04 1.31692e+06 2.98377e+02 -3.95893e+02 Constr. rmsd 3.06889e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36957999 vol min/aver 0.346! load imb.: force 8.9% pme mesh/force 1.093 Step Time 36958000 73916.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60691e+03 2.45042e+04 1.80438e+04 2.04929e+02 3.52530e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58884e+04 -2.38408e+03 -2.58779e+05 6.49243e+02 -1.43740e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56339e+04 -8.81062e+04 1.31696e+06 2.97785e+02 -2.51433e+02 Constr. rmsd 3.01032e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36958999 vol min/aver 0.348! load imb.: force 10.4% pme mesh/force 1.050 Step Time 36959000 73918.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48611e+03 2.43624e+04 1.79466e+04 1.91804e+02 3.43932e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59195e+04 -2.35726e+03 -2.58834e+05 6.50776e+02 -1.44195e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56391e+04 -8.85555e+04 1.31694e+06 2.97812e+02 2.70683e+01 Constr. rmsd 2.94940e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36959999 vol min/aver 0.357! load imb.: force 13.0% pme mesh/force 1.084 Step Time 36960000 73920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52995e+03 2.43306e+04 1.80602e+04 1.64812e+02 3.52036e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55772e+04 -2.39234e+03 -2.58746e+05 6.16223e+02 -1.44339e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53444e+04 -8.89946e+04 1.31699e+06 2.96235e+02 -2.38563e+01 Constr. rmsd 2.93829e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36960999 vol min/aver 0.349! load imb.: force 9.7% pme mesh/force 1.092 Step Time 36961000 73922.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48835e+03 2.45458e+04 1.80671e+04 1.93558e+02 3.50085e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58148e+04 -2.91801e+03 -2.58735e+05 6.29639e+02 -1.44413e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51640e+04 -8.92492e+04 1.31705e+06 2.95270e+02 -1.02215e+02 Constr. rmsd 2.95115e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36961999 vol min/aver 0.353! load imb.: force 10.6% pme mesh/force 1.076 Step Time 36962000 73924.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46176e+03 2.43175e+04 1.79762e+04 1.89983e+02 3.51266e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58357e+04 -1.93388e+03 -2.59059e+05 6.19302e+02 -1.44080e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52351e+04 -8.88449e+04 1.31708e+06 2.95650e+02 2.21737e+02 Constr. rmsd 2.85500e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36962999 vol min/aver 0.352! load imb.: force 11.3% pme mesh/force 1.083 Step Time 36963000 73926.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64537e+03 2.43816e+04 1.81390e+04 1.53027e+02 3.47953e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60608e+04 -2.73215e+03 -2.57822e+05 5.69745e+02 -1.43125e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55280e+04 -8.75970e+04 1.31694e+06 2.97218e+02 -1.94447e+02 Constr. rmsd 3.19845e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 36963999 vol min/aver 0.346! load imb.: force 9.1% pme mesh/force 1.069 Step Time 36964000 73928.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53263e+03 2.43270e+04 1.80594e+04 1.51283e+02 3.51527e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60201e+04 -2.64796e+03 -2.58378e+05 6.18118e+02 -1.43803e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53071e+04 -8.84955e+04 1.31693e+06 2.96035e+02 -1.99776e+02 Constr. rmsd 3.02126e-06 DD step 36964999 vol min/aver 0.340 load imb.: force 9.3% pme mesh/force 1.083 Step Time 36965000 73930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43266e+03 2.45765e+04 1.81441e+04 1.61453e+02 3.60232e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60038e+04 -2.33871e+03 -2.59174e+05 6.52387e+02 -1.43940e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53897e+04 -8.85502e+04 1.31701e+06 2.96478e+02 3.72154e+02 Constr. rmsd 2.97770e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 36965999 vol min/aver 0.343! load imb.: force 11.3% pme mesh/force 1.101 Step Time 36966000 73932.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57062e+03 2.44942e+04 1.82045e+04 1.90935e+02 3.40244e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57303e+04 -2.39662e+03 -2.58896e+05 6.05439e+02 -1.44095e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54277e+04 -8.86669e+04 1.31709e+06 2.96681e+02 -8.77033e+01 Constr. rmsd 2.92607e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 36966999 vol min/aver 0.350! load imb.: force 11.5% pme mesh/force 1.100 Step Time 36967000 73934.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52192e+03 2.43138e+04 1.78884e+04 1.77147e+02 3.42840e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60191e+04 -1.70944e+03 -2.59626e+05 6.47359e+02 -1.44339e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54127e+04 -8.89265e+04 1.31713e+06 2.96601e+02 1.58806e+02 Constr. rmsd 3.09475e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36967999 vol min/aver 0.342! load imb.: force 11.3% pme mesh/force 1.108 Step Time 36968000 73936.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49643e+03 2.44401e+04 1.81920e+04 2.09546e+02 3.48730e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60888e+04 -2.76086e+03 -2.58620e+05 6.06621e+02 -1.43860e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52436e+04 -8.86160e+04 1.31721e+06 2.95696e+02 -2.12112e+02 Constr. rmsd 2.91930e-06 DD step 36968999 vol min/aver 0.341 load imb.: force 11.2% pme mesh/force 1.111 Step Time 36969000 73938.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39185e+03 2.44438e+04 1.78075e+04 2.11754e+02 3.42555e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61956e+04 -2.00852e+03 -2.59533e+05 5.88978e+02 -1.44476e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48598e+04 -8.96164e+04 1.31753e+06 2.93641e+02 5.57314e+02 Constr. rmsd 3.12453e-06 DD step 36969999 vol min/aver 0.344 load imb.: force 10.1% pme mesh/force 1.114 Step Time 36970000 73940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68125e+03 2.43204e+04 1.81073e+04 1.91727e+02 3.41355e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60053e+04 -2.12189e+03 -2.59181e+05 6.16065e+02 -1.43967e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52433e+04 -8.87238e+04 1.31740e+06 2.95694e+02 -1.96803e+02 Constr. rmsd 2.97872e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36970999 vol min/aver 0.335! load imb.: force 9.5% pme mesh/force 1.119 Step Time 36971000 73942.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33170e+03 2.46045e+04 1.80333e+04 2.26475e+02 3.50187e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59689e+04 -2.17235e+03 -2.58988e+05 6.49536e+02 -1.43844e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56039e+04 -8.82399e+04 1.31743e+06 2.97624e+02 2.58500e+02 Constr. rmsd 2.93092e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36971999 vol min/aver 0.347! load imb.: force 10.0% pme mesh/force 1.096 Step Time 36972000 73944.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58221e+03 2.44914e+04 1.81629e+04 1.58234e+02 3.49754e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59266e+04 -2.77844e+03 -2.58664e+05 6.07636e+02 -1.44016e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52265e+04 -8.87893e+04 1.31757e+06 2.95604e+02 1.85670e+02 Constr. rmsd 3.03168e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36972999 vol min/aver 0.351! load imb.: force 10.5% pme mesh/force 1.097 Step Time 36973000 73946.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38827e+03 2.48524e+04 1.80458e+04 1.79040e+02 3.41429e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58597e+04 -3.01100e+03 -2.58510e+05 6.02866e+02 -1.44179e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56038e+04 -8.85752e+04 1.31758e+06 2.97624e+02 -2.04374e+02 Constr. rmsd 3.12697e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36973999 vol min/aver 0.350! load imb.: force 8.7% pme mesh/force 1.072 Step Time 36974000 73948.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37237e+03 2.45441e+04 1.79663e+04 1.82860e+02 3.50368e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60150e+04 -2.57684e+03 -2.59031e+05 5.97386e+02 -1.44426e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51316e+04 -8.92945e+04 1.31767e+06 2.95096e+02 1.99244e+02 Constr. rmsd 2.97865e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 36974999 vol min/aver 0.329! load imb.: force 17.7% pme mesh/force 0.998 Step Time 36975000 73950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53369e+03 2.39471e+04 1.80783e+04 1.83157e+02 3.56579e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60036e+04 -2.76026e+03 -2.59461e+05 6.62689e+02 -1.45247e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55135e+04 -8.97331e+04 1.31772e+06 2.97140e+02 1.12424e+01 Constr. rmsd 3.25881e-06 DD step 36975999 vol min/aver 0.328 load imb.: force 11.1% pme mesh/force 1.068 Step Time 36976000 73952.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45722e+03 2.42548e+04 1.79828e+04 1.86176e+02 3.42164e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58481e+04 -2.39880e+03 -2.59371e+05 6.53508e+02 -1.44966e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55976e+04 -8.93683e+04 1.31767e+06 2.97590e+02 -1.64513e+02 Constr. rmsd 3.01280e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36976999 vol min/aver 0.342! load imb.: force 12.2% pme mesh/force 1.075 Step Time 36977000 73954.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42932e+03 2.47482e+04 1.80025e+04 1.73881e+02 3.49747e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58976e+04 -1.64611e+03 -2.59551e+05 6.56823e+02 -1.43791e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53976e+04 -8.83934e+04 1.31779e+06 2.96520e+02 6.78606e+02 Constr. rmsd 3.01438e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36977999 vol min/aver 0.336! load imb.: force 11.9% pme mesh/force 1.073 Step Time 36978000 73956.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54095e+03 2.43995e+04 1.80116e+04 1.78024e+02 3.52569e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60079e+04 -2.65093e+03 -2.57947e+05 6.17870e+02 -1.43316e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52412e+04 -8.80748e+04 1.31787e+06 2.95683e+02 7.00788e+02 Constr. rmsd 3.05477e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36978999 vol min/aver 0.333! load imb.: force 11.4% pme mesh/force 1.092 Step Time 36979000 73958.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25427e+03 2.44994e+04 1.80700e+04 1.57841e+02 3.45282e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57769e+04 -2.84868e+03 -2.58862e+05 6.65005e+02 -1.44834e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56948e+04 -8.91395e+04 1.31785e+06 2.98110e+02 -2.51464e+02 Constr. rmsd 2.97153e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36979999 vol min/aver 0.331! load imb.: force 10.4% pme mesh/force 1.067 Step Time 36980000 73960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62468e+03 2.44766e+04 1.81091e+04 1.88291e+02 3.46864e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55961e+04 -2.30499e+03 -2.59280e+05 5.81273e+02 -1.44540e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59430e+04 -8.85969e+04 1.31800e+06 2.99439e+02 8.10252e+01 Constr. rmsd 3.10782e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36980999 vol min/aver 0.344! load imb.: force 9.1% pme mesh/force 1.060 Step Time 36981000 73962.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50742e+03 2.48115e+04 1.81513e+04 1.84124e+02 3.38560e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55886e+04 -2.55893e+03 -2.58670e+05 6.14285e+02 -1.43986e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58575e+04 -8.81285e+04 1.31790e+06 2.98982e+02 -1.73055e+02 Constr. rmsd 2.97923e-06 DD step 36981999 vol min/aver 0.326 load imb.: force 15.1% pme mesh/force 1.041 Step Time 36982000 73964.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49046e+03 2.43656e+04 1.80205e+04 1.92121e+02 3.44708e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59456e+04 -2.26811e+03 -2.59185e+05 6.43502e+02 -1.44348e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53496e+04 -8.89982e+04 1.31794e+06 2.96263e+02 9.78192e+01 Constr. rmsd 2.95877e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36982999 vol min/aver 0.345! load imb.: force 9.9% pme mesh/force 1.104 Step Time 36983000 73966.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63236e+03 2.45885e+04 1.79591e+04 2.05605e+02 3.42089e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58000e+04 -2.24941e+03 -2.59117e+05 6.48131e+02 -1.44111e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57355e+04 -8.83759e+04 1.31788e+06 2.98329e+02 -1.67083e+02 Constr. rmsd 3.00429e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36983999 vol min/aver 0.353! load imb.: force 13.1% pme mesh/force 1.110 Step Time 36984000 73968.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55417e+03 2.40910e+04 1.79984e+04 1.90637e+02 3.52233e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59603e+04 -2.43760e+03 -2.59965e+05 5.86449e+02 -1.45499e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54393e+04 -9.00596e+04 1.31796e+06 2.96743e+02 -1.26019e+01 Constr. rmsd 2.99400e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36984999 vol min/aver 0.344! load imb.: force 9.5% pme mesh/force 1.121 Step Time 36985000 73970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49994e+03 2.45790e+04 1.80010e+04 1.72815e+02 3.36612e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57681e+04 -2.58794e+03 -2.59046e+05 6.30707e+02 -1.44616e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53242e+04 -8.92921e+04 1.31802e+06 2.96127e+02 -1.81400e+02 Constr. rmsd 3.13761e-06 DD step 36985999 vol min/aver 0.341 load imb.: force 16.9% pme mesh/force 1.081 Step Time 36986000 73972.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46370e+03 2.40129e+04 1.78923e+04 1.80994e+02 3.43487e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58441e+04 -1.61660e+03 -2.59784e+05 6.10020e+02 -1.44962e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51436e+04 -8.98182e+04 1.31800e+06 2.95160e+02 -4.20082e+01 Constr. rmsd 3.09077e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36986999 vol min/aver 0.347! load imb.: force 8.8% pme mesh/force 1.090 Step Time 36987000 73974.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42671e+03 2.41523e+04 1.78657e+04 1.82292e+02 3.36514e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60639e+04 -1.79495e+03 -2.60013e+05 6.18282e+02 -1.45134e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54751e+04 -8.96587e+04 1.31809e+06 2.96934e+02 2.91416e+01 Constr. rmsd 3.11411e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36987999 vol min/aver 0.346! load imb.: force 9.7% pme mesh/force 1.071 Step Time 36988000 73976.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46027e+03 2.41587e+04 1.80903e+04 2.42396e+02 3.38161e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58737e+04 -2.38161e+03 -2.59223e+05 6.46698e+02 -1.44751e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52194e+04 -8.95311e+04 1.31804e+06 2.95566e+02 -5.49136e+01 Constr. rmsd 2.97288e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36988999 vol min/aver 0.343! load imb.: force 11.7% pme mesh/force 1.092 Step Time 36989000 73978.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33618e+03 2.45950e+04 1.80092e+04 1.82310e+02 3.46636e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57732e+04 -2.52599e+03 -2.59066e+05 5.97921e+02 -1.44632e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48238e+04 -8.98086e+04 1.31815e+06 2.93448e+02 -2.24266e+02 Constr. rmsd 3.01010e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36989999 vol min/aver 0.349! load imb.: force 12.2% pme mesh/force 1.111 Step Time 36990000 73980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43499e+03 2.44238e+04 1.79040e+04 1.74031e+02 3.45657e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58307e+04 -1.99767e+03 -2.59532e+05 5.83692e+02 -1.44722e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51843e+04 -8.95373e+04 1.31816e+06 2.95378e+02 7.10469e+01 Constr. rmsd 3.01276e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36990999 vol min/aver 0.350! load imb.: force 8.6% pme mesh/force 1.066 Step Time 36991000 73982.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50028e+03 2.42377e+04 1.78082e+04 1.64046e+02 3.42960e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60137e+04 -2.73810e+03 -2.58843e+05 6.55262e+02 -1.44772e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58251e+04 -8.89470e+04 1.31810e+06 2.98808e+02 -9.21320e+01 Constr. rmsd 3.12787e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36991999 vol min/aver 0.348! load imb.: force 11.1% pme mesh/force 1.091 Step Time 36992000 73984.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41525e+03 2.45713e+04 1.80862e+04 1.82083e+02 3.44326e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57014e+04 -2.53379e+03 -2.58718e+05 6.26960e+02 -1.44226e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52925e+04 -8.89332e+04 1.31834e+06 2.95957e+02 3.03801e+01 Constr. rmsd 2.86650e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36992999 vol min/aver 0.340! load imb.: force 11.6% pme mesh/force 1.093 Step Time 36993000 73986.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66440e+03 2.39843e+04 1.80222e+04 1.66948e+02 3.50278e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56828e+04 -2.10255e+03 -2.59256e+05 6.19450e+02 -1.44716e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52586e+04 -8.94574e+04 1.31853e+06 2.95776e+02 5.05814e+01 Constr. rmsd 2.96965e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36993999 vol min/aver 0.358! load imb.: force 9.4% pme mesh/force 1.103 Step Time 36994000 73988.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53111e+03 2.41566e+04 1.79086e+04 1.80463e+02 3.40752e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55861e+04 -2.06984e+03 -2.59481e+05 6.14837e+02 -1.45166e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53891e+04 -8.97765e+04 1.31851e+06 2.96474e+02 4.07828e+02 Constr. rmsd 3.04298e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36994999 vol min/aver 0.336! load imb.: force 10.4% pme mesh/force 1.064 Step Time 36995000 73990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48854e+03 2.42415e+04 1.79940e+04 1.66687e+02 3.41277e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58614e+04 -2.92705e+03 -2.58229e+05 5.95606e+02 -1.44395e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52237e+04 -8.91714e+04 1.31853e+06 2.95589e+02 9.53176e+01 Constr. rmsd 2.93490e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36995999 vol min/aver 0.332! load imb.: force 11.2% pme mesh/force 1.054 Step Time 36996000 73992.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47123e+03 2.45572e+04 1.79843e+04 1.64793e+02 3.55338e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61962e+04 -2.68088e+03 -2.58169e+05 5.80764e+02 -1.43342e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52954e+04 -8.80469e+04 1.31854e+06 2.95973e+02 -1.28560e+01 Constr. rmsd 2.93588e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36996999 vol min/aver 0.337! load imb.: force 8.9% pme mesh/force 1.055 Step Time 36997000 73994.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42432e+03 2.41505e+04 1.79624e+04 2.00258e+02 3.42506e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60181e+04 -2.69703e+03 -2.58735e+05 6.27214e+02 -1.44624e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51295e+04 -8.94943e+04 1.31858e+06 2.95085e+02 8.64837e+01 Constr. rmsd 3.00873e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36997999 vol min/aver 0.348! load imb.: force 8.9% pme mesh/force 1.108 Step Time 36998000 73996.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51897e+03 2.40290e+04 1.80208e+04 1.63459e+02 3.42184e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59832e+04 -2.48968e+03 -2.59274e+05 6.05217e+02 -1.45021e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52501e+04 -8.97712e+04 1.31877e+06 2.95730e+02 3.10566e+02 Constr. rmsd 2.99584e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36998999 vol min/aver 0.358! load imb.: force 10.4% pme mesh/force 1.108 Step Time 36999000 73998.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57462e+03 2.42124e+04 1.80352e+04 1.70339e+02 3.50090e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56890e+04 -2.70654e+03 -2.58906e+05 6.54041e+02 -1.44776e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60861e+04 -8.86902e+04 1.31868e+06 3.00205e+02 2.45120e+02 Constr. rmsd 3.00961e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36999999 vol min/aver 0.346! load imb.: force 10.2% pme mesh/force 1.114 Step Time 37000000 74000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40559e+03 2.46599e+04 1.79592e+04 2.05958e+02 3.40794e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58589e+04 -2.63080e+03 -2.58399e+05 6.35852e+02 -1.43897e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47683e+04 -8.91283e+04 1.31870e+06 2.93151e+02 4.73219e+01 Constr. rmsd 2.99584e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37000999 vol min/aver 0.343! load imb.: force 12.0% pme mesh/force 1.101 Step Time 37001000 74002.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41551e+03 2.42327e+04 1.79497e+04 2.13012e+02 3.38520e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54642e+04 -1.76056e+03 -2.59740e+05 5.78374e+02 -1.45262e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48958e+04 -9.03665e+04 1.31877e+06 2.93834e+02 1.16474e+02 Constr. rmsd 2.91144e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37001999 vol min/aver 0.351! load imb.: force 12.6% pme mesh/force 1.124 Step Time 37002000 74004.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41123e+03 2.40774e+04 1.79060e+04 1.70861e+02 3.33011e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55938e+04 -2.09355e+03 -2.59409e+05 6.12534e+02 -1.45401e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47906e+04 -9.06104e+04 1.31881e+06 2.93271e+02 -4.55737e+02 Constr. rmsd 3.03231e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37002999 vol min/aver 0.330! load imb.: force 12.1% pme mesh/force 1.069 Step Time 37003000 74006.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49821e+03 2.46379e+04 1.80180e+04 1.63816e+02 3.36005e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58326e+04 -2.34259e+03 -2.58793e+05 6.04996e+02 -1.44020e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47317e+04 -8.92879e+04 1.31886e+06 2.92956e+02 -2.27491e+02 Constr. rmsd 2.87143e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37003999 vol min/aver 0.346! load imb.: force 11.0% pme mesh/force 1.157 Step Time 37004000 74008.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66976e+03 2.41543e+04 1.81449e+04 1.30006e+02 3.49930e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59466e+04 -2.36383e+03 -2.58464e+05 6.29447e+02 -1.43654e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62170e+04 -8.74367e+04 1.31879e+06 3.00905e+02 1.26131e+02 Constr. rmsd 3.18734e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37004999 vol min/aver 0.323! load imb.: force 11.6% pme mesh/force 1.110 Step Time 37005000 74010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54449e+03 2.45325e+04 1.78165e+04 1.88236e+02 3.43362e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59805e+04 -2.02358e+03 -2.59310e+05 6.17943e+02 -1.44219e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46541e+04 -8.95653e+04 1.31886e+06 2.92540e+02 1.57320e+02 Constr. rmsd 2.90644e-06 DD step 37005999 vol min/aver 0.333 load imb.: force 10.9% pme mesh/force 1.116 Step Time 37006000 74012.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46724e+03 2.42856e+04 1.80151e+04 2.19650e+02 3.37196e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57645e+04 -2.93680e+03 -2.58085e+05 6.19084e+02 -1.44279e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46968e+04 -8.95821e+04 1.31895e+06 2.92769e+02 -4.76759e+02 Constr. rmsd 3.00077e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37006999 vol min/aver 0.337! load imb.: force 17.7% pme mesh/force 1.060 Step Time 37007000 74014.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38707e+03 2.41075e+04 1.80833e+04 1.88674e+02 3.48988e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58009e+04 -3.08500e+03 -2.58343e+05 6.00414e+02 -1.44771e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48669e+04 -8.99038e+04 1.31890e+06 2.93679e+02 1.03492e+01 Constr. rmsd 2.90225e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37007999 vol min/aver 0.340! load imb.: force 9.3% pme mesh/force 1.065 Step Time 37008000 74016.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42962e+03 2.40832e+04 1.78956e+04 2.19043e+02 3.42219e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56513e+04 -2.46026e+03 -2.59156e+05 6.50903e+02 -1.45264e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53032e+04 -8.99610e+04 1.31887e+06 2.96015e+02 -2.01884e+02 Constr. rmsd 3.21143e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 37008999 vol min/aver 0.340! load imb.: force 8.1% pme mesh/force 1.130 Step Time 37009000 74018.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43831e+03 2.48932e+04 1.79226e+04 1.54811e+02 3.40254e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56481e+04 -1.93346e+03 -2.59048e+05 6.51921e+02 -1.43870e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51123e+04 -8.87578e+04 1.31905e+06 2.94992e+02 1.90662e+02 Constr. rmsd 2.97104e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37009999 vol min/aver 0.339! load imb.: force 12.6% pme mesh/force 1.144 Step Time 37010000 74020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57333e+03 2.47176e+04 1.79690e+04 2.03737e+02 3.42126e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58645e+04 -2.19685e+03 -2.58941e+05 6.21727e+02 -1.43767e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52313e+04 -8.85356e+04 1.31894e+06 2.95630e+02 -3.69764e+01 Constr. rmsd 3.09001e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37010999 vol min/aver 0.340! load imb.: force 9.8% pme mesh/force 1.099 Step Time 37011000 74022.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.74083e+03 2.47508e+04 1.79985e+04 1.90998e+02 3.34348e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56876e+04 -2.45530e+03 -2.57676e+05 5.80996e+02 -1.42838e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52069e+04 -8.76314e+04 1.31897e+06 2.95499e+02 -4.55172e+02 Constr. rmsd 3.10214e-06 DD step 37011999 vol min/aver 0.340 load imb.: force 12.5% pme mesh/force 1.114 Step Time 37012000 74024.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41360e+03 2.45738e+04 1.79322e+04 1.69703e+02 3.34652e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54041e+04 -2.66539e+03 -2.58197e+05 6.57757e+02 -1.44365e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57247e+04 -8.86400e+04 1.31893e+06 2.98270e+02 4.86748e+02 Constr. rmsd 3.02201e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37012999 vol min/aver 0.338! load imb.: force 10.9% pme mesh/force 1.067 Step Time 37013000 74026.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42250e+03 2.42913e+04 1.79705e+04 1.76064e+02 3.47131e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57643e+04 -2.20549e+03 -2.58803e+05 6.03483e+02 -1.44309e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46152e+04 -8.96940e+04 1.31901e+06 2.92332e+02 -3.36647e+02 Constr. rmsd 3.04376e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37013999 vol min/aver 0.342! load imb.: force 15.3% pme mesh/force 1.026 Step Time 37014000 74028.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46702e+03 2.38710e+04 1.78248e+04 2.08413e+02 3.46590e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57573e+04 -2.99633e+03 -2.58805e+05 5.95469e+02 -1.45612e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47628e+04 -9.08490e+04 1.31930e+06 2.93122e+02 -1.01116e+02 Constr. rmsd 2.94039e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37014999 vol min/aver 0.352! load imb.: force 8.5% pme mesh/force 1.109 Step Time 37015000 74030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34651e+03 2.44726e+04 1.79426e+04 1.85073e+02 3.43338e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57400e+04 -2.53082e+03 -2.58901e+05 6.34366e+02 -1.44677e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53692e+04 -8.93083e+04 1.31933e+06 2.96368e+02 5.65681e+02 Constr. rmsd 3.00488e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37015999 vol min/aver 0.332! load imb.: force 8.2% pme mesh/force 1.102 Step Time 37016000 74032.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40073e+03 2.42023e+04 1.79469e+04 1.87368e+02 3.51673e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58678e+04 -2.93289e+03 -2.58427e+05 6.08463e+02 -1.44630e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53785e+04 -8.92514e+04 1.31935e+06 2.96417e+02 1.40109e+02 Constr. rmsd 2.96759e-06 DD step 37016999 vol min/aver 0.343 load imb.: force 8.6% pme mesh/force 1.089 Step Time 37017000 74034.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45770e+03 2.43125e+04 1.79558e+04 1.93149e+02 3.53716e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58943e+04 -2.98635e+03 -2.58514e+05 6.36171e+02 -1.44514e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52271e+04 -8.92865e+04 1.31944e+06 2.95607e+02 1.88902e+02 Constr. rmsd 2.95462e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 37017999 vol min/aver 0.338! load imb.: force 11.3% pme mesh/force 1.107 Step Time 37018000 74036.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57879e+03 2.43953e+04 1.78830e+04 1.72751e+02 3.48287e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59687e+04 -3.53259e+03 -2.58009e+05 6.09139e+02 -1.44451e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52689e+04 -8.91817e+04 1.31945e+06 2.95831e+02 1.56417e+02 Constr. rmsd 3.00567e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 37018999 vol min/aver 0.345! load imb.: force 15.4% pme mesh/force 1.106 Step Time 37019000 74038.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60798e+03 2.42467e+04 1.79473e+04 2.22453e+02 3.42723e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55555e+04 -2.34945e+03 -2.59039e+05 5.93511e+02 -1.44788e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51355e+04 -8.96521e+04 1.31954e+06 2.95117e+02 -1.47860e+02 Constr. rmsd 2.94817e-06 DD step 37019999 vol min/aver 0.342 load imb.: force 12.3% pme mesh/force 1.035 Step Time 37020000 74040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49279e+03 2.47616e+04 1.80512e+04 1.92678e+02 3.37712e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55695e+04 -3.05060e+03 -2.58379e+05 5.91028e+02 -1.44393e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52292e+04 -8.91640e+04 1.31954e+06 2.95619e+02 3.10696e+02 Constr. rmsd 2.84698e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37020999 vol min/aver 0.351! load imb.: force 12.6% pme mesh/force 1.099 Step Time 37021000 74042.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54083e+03 2.43625e+04 1.79359e+04 1.63692e+02 3.36127e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57346e+04 -2.49228e+03 -2.58597e+05 6.30488e+02 -1.44360e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53906e+04 -8.89690e+04 1.31952e+06 2.96482e+02 -1.71232e+02 Constr. rmsd 2.91131e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37021999 vol min/aver 0.346! load imb.: force 11.2% pme mesh/force 1.100 Step Time 37022000 74044.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57443e+03 2.41068e+04 1.79851e+04 1.94945e+02 3.34729e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57759e+04 -2.18217e+03 -2.59187e+05 6.32117e+02 -1.44752e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53579e+04 -8.93943e+04 1.31956e+06 2.96307e+02 -4.39514e+01 Constr. rmsd 2.96757e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37022999 vol min/aver 0.342! load imb.: force 11.6% pme mesh/force 1.081 Step Time 37023000 74046.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46741e+03 2.43413e+04 1.79991e+04 1.88061e+02 3.53877e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58540e+04 -1.90227e+03 -2.59953e+05 5.94878e+02 -1.44872e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48134e+04 -9.00582e+04 1.31969e+06 2.93393e+02 2.40434e+02 Constr. rmsd 2.86423e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37023999 vol min/aver 0.338! load imb.: force 10.2% pme mesh/force 1.086 Step Time 37024000 74048.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34884e+03 2.44410e+04 1.79797e+04 1.87136e+02 3.31241e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55249e+04 -3.10995e+03 -2.58764e+05 6.06295e+02 -1.45474e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50278e+04 -9.04463e+04 1.31968e+06 2.94540e+02 -4.19510e+02 Constr. rmsd 2.91913e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37024999 vol min/aver 0.352! load imb.: force 12.2% pme mesh/force 1.047 Step Time 37025000 74050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33888e+03 2.45749e+04 1.80483e+04 1.68864e+02 3.43038e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57784e+04 -2.36076e+03 -2.58979e+05 5.80597e+02 -1.44419e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51358e+04 -8.92833e+04 1.31975e+06 2.95118e+02 2.77299e+02 Constr. rmsd 2.97065e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37025999 vol min/aver 0.355! load imb.: force 10.9% pme mesh/force 1.124 Step Time 37026000 74052.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47125e+03 2.42980e+04 1.80383e+04 1.80713e+02 3.37986e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56246e+04 -2.60200e+03 -2.58711e+05 6.05740e+02 -1.44715e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49891e+04 -8.97257e+04 1.31976e+06 2.94333e+02 1.04523e+02 Constr. rmsd 3.06969e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 37026999 vol min/aver 0.346! load imb.: force 11.0% pme mesh/force 1.064 Step Time 37027000 74054.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41499e+03 2.43451e+04 1.79998e+04 1.76821e+02 3.38975e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56960e+04 -2.34759e+03 -2.59330e+05 6.17525e+02 -1.45037e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50471e+04 -8.99901e+04 1.31975e+06 2.94644e+02 1.28724e+02 Constr. rmsd 3.07033e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37027999 vol min/aver 0.340! load imb.: force 10.1% pme mesh/force 1.090 Step Time 37028000 74056.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51805e+03 2.49166e+04 1.81264e+04 1.83804e+02 3.34731e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55537e+04 -2.50622e+03 -2.58021e+05 6.55303e+02 -1.43226e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53995e+04 -8.78262e+04 1.31967e+06 2.96530e+02 -1.63245e+02 Constr. rmsd 3.02064e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37028999 vol min/aver 0.335! load imb.: force 18.8% pme mesh/force 1.059 Step Time 37029000 74058.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50027e+03 2.42044e+04 1.81616e+04 1.79444e+02 3.46120e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61685e+04 -2.34751e+03 -2.59439e+05 6.23695e+02 -1.44488e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57682e+04 -8.87195e+04 1.31971e+06 2.98503e+02 -7.68658e+01 Constr. rmsd 2.96249e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37029999 vol min/aver 0.338! load imb.: force 10.9% pme mesh/force 1.089 Step Time 37030000 74060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57775e+03 2.48844e+04 1.77507e+04 1.74052e+02 3.41579e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57881e+04 -2.24010e+03 -2.58739e+05 6.01581e+02 -1.43786e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50423e+04 -8.87442e+04 1.31969e+06 2.94618e+02 -1.97603e+02 Constr. rmsd 3.15106e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37030999 vol min/aver 0.336! load imb.: force 13.1% pme mesh/force 1.061 Step Time 37031000 74062.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53101e+03 2.39804e+04 1.79567e+04 1.76252e+02 3.57403e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60811e+04 -2.37726e+03 -2.59059e+05 6.07491e+02 -1.44530e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56383e+04 -8.88914e+04 1.31976e+06 2.97808e+02 3.20576e+02 Constr. rmsd 2.99567e-06 DD step 37031999 vol min/aver 0.350 load imb.: force 11.1% pme mesh/force 1.108 Step Time 37032000 74064.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46209e+03 2.44896e+04 1.78344e+04 2.26412e+02 3.32519e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59127e+04 -2.23178e+03 -2.58708e+05 5.91917e+02 -1.44098e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45518e+04 -8.95461e+04 1.32001e+06 2.91992e+02 -3.40938e+02 Constr. rmsd 2.99742e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37032999 vol min/aver 0.359! load imb.: force 12.2% pme mesh/force 1.110 Step Time 37033000 74066.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48734e+03 2.42797e+04 1.78436e+04 1.80169e+02 3.49665e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59576e+04 -2.80308e+03 -2.58127e+05 5.98591e+02 -1.44086e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48888e+04 -8.91973e+04 1.32011e+06 2.93796e+02 -1.42386e+02 Constr. rmsd 2.94454e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37033999 vol min/aver 0.336! load imb.: force 11.8% pme mesh/force 1.095 Step Time 37034000 74068.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41000e+03 2.42360e+04 1.78793e+04 1.79649e+02 3.40253e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59507e+04 -2.47453e+03 -2.58788e+05 5.66369e+02 -1.44638e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48775e+04 -8.97607e+04 1.32009e+06 2.93736e+02 -2.94729e+02 Constr. rmsd 3.06267e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37034999 vol min/aver 0.346! load imb.: force 13.1% pme mesh/force 1.061 Step Time 37035000 74070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43925e+03 2.43707e+04 1.81356e+04 2.43437e+02 3.41378e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57853e+04 -2.17126e+03 -2.59044e+05 5.82069e+02 -1.44245e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60050e+04 -8.82403e+04 1.32009e+06 2.99771e+02 3.84629e+02 Constr. rmsd 3.16741e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37035999 vol min/aver 0.349! load imb.: force 11.6% pme mesh/force 1.150 Step Time 37036000 74072.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40739e+03 2.40182e+04 1.79696e+04 1.54153e+02 3.52467e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57517e+04 -2.28519e+03 -2.59305e+05 6.15167e+02 -1.45149e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52371e+04 -8.99120e+04 1.32012e+06 2.95661e+02 7.93587e+01 Constr. rmsd 3.06395e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37036999 vol min/aver 0.342! load imb.: force 8.4% pme mesh/force 1.092 Step Time 37037000 74074.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55177e+03 2.39651e+04 1.79380e+04 1.58160e+02 3.57199e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59898e+04 -3.12707e+03 -2.58709e+05 5.78124e+02 -1.45083e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47488e+04 -9.03339e+04 1.32017e+06 2.93047e+02 1.07662e+02 Constr. rmsd 2.86929e-06 DD step 37037999 vol min/aver 0.336 load imb.: force 12.8% pme mesh/force 1.069 Step Time 37038000 74076.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40847e+03 2.42632e+04 1.78931e+04 1.42316e+02 3.52999e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59826e+04 -2.01239e+03 -2.59916e+05 5.60582e+02 -1.45148e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49368e+04 -9.02114e+04 1.32021e+06 2.94053e+02 2.60624e+02 Constr. rmsd 2.85010e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 37038999 vol min/aver 0.347! load imb.: force 12.0% pme mesh/force 1.052 Step Time 37039000 74078.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55967e+03 2.42795e+04 1.80450e+04 2.21387e+02 3.46057e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57561e+04 -2.29343e+03 -2.59528e+05 5.72030e+02 -1.44927e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53338e+04 -8.95931e+04 1.32038e+06 2.96178e+02 2.04647e+02 Constr. rmsd 2.88023e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37039999 vol min/aver 0.347! load imb.: force 6.2% pme mesh/force 1.112 Step Time 37040000 74080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35203e+03 2.40448e+04 1.79930e+04 2.01424e+02 3.40481e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60027e+04 -2.17448e+03 -2.59461e+05 5.92371e+02 -1.45045e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54814e+04 -8.95633e+04 1.32023e+06 2.96968e+02 6.47353e+01 Constr. rmsd 3.01632e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37040999 vol min/aver 0.339! load imb.: force 11.8% pme mesh/force 1.047 Step Time 37041000 74082.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37931e+03 2.43966e+04 1.80485e+04 1.84732e+02 3.45678e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57200e+04 -2.43887e+03 -2.58543e+05 6.94400e+02 -1.44102e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61235e+04 -8.79784e+04 1.32010e+06 3.00405e+02 1.04601e+02 Constr. rmsd 2.96049e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37041999 vol min/aver 0.338! load imb.: force 8.8% pme mesh/force 1.113 Step Time 37042000 74084.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59214e+03 2.44530e+04 1.78392e+04 1.96252e+02 3.39815e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57657e+04 -2.69019e+03 -2.58231e+05 6.16305e+02 -1.44061e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54926e+04 -8.85680e+04 1.32016e+06 2.97028e+02 3.35450e+01 Constr. rmsd 3.16381e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37042999 vol min/aver 0.329! load imb.: force 11.6% pme mesh/force 1.109 Step Time 37043000 74086.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70474e+03 2.43321e+04 1.79070e+04 1.67543e+02 3.46650e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58272e+04 -1.73619e+03 -2.59293e+05 6.12628e+02 -1.44011e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52277e+04 -8.87837e+04 1.32027e+06 2.95611e+02 1.60551e+01 Constr. rmsd 2.98855e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37043999 vol min/aver 0.352! load imb.: force 9.1% pme mesh/force 1.107 Step Time 37044000 74088.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56306e+03 2.40593e+04 1.78778e+04 2.01924e+02 3.41519e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59179e+04 -2.28486e+03 -2.58881e+05 6.42087e+02 -1.44488e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50716e+04 -8.94168e+04 1.32028e+06 2.94775e+02 1.89772e+01 Constr. rmsd 2.97375e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37044999 vol min/aver 0.332! load imb.: force 11.9% pme mesh/force 1.119 Step Time 37045000 74090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53751e+03 2.43500e+04 1.78529e+04 1.97254e+02 3.45439e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56064e+04 -2.10639e+03 -2.59161e+05 6.48667e+02 -1.44620e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54427e+04 -8.91772e+04 1.32029e+06 2.96761e+02 -4.74398e+01 Constr. rmsd 3.06038e-06 DD step 37045999 vol min/aver 0.315 load imb.: force 11.1% pme mesh/force 1.103 Step Time 37046000 74092.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60858e+03 2.40459e+04 1.81478e+04 1.98513e+02 3.34287e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56483e+04 -1.51837e+03 -2.59837e+05 6.09194e+02 -1.44754e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47240e+04 -9.00299e+04 1.32032e+06 2.92914e+02 1.36794e+02 Constr. rmsd 2.99827e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37046999 vol min/aver 0.324! load imb.: force 13.5% pme mesh/force 1.093 Step Time 37047000 74094.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63644e+03 2.43726e+04 1.80390e+04 1.49769e+02 3.50598e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57302e+04 -2.10038e+03 -2.59358e+05 6.22426e+02 -1.44402e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48077e+04 -8.95943e+04 1.32044e+06 2.93362e+02 6.69926e+01 Constr. rmsd 2.95679e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37047999 vol min/aver 0.309! load imb.: force 10.8% pme mesh/force 1.101 Step Time 37048000 74096.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42556e+03 2.42245e+04 1.81326e+04 1.71075e+02 3.54236e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57609e+04 -2.62619e+03 -2.58783e+05 6.07010e+02 -1.44546e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58105e+04 -8.87351e+04 1.32056e+06 2.98730e+02 -3.08200e+02 Constr. rmsd 3.06301e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37048999 vol min/aver 0.328! load imb.: force 11.1% pme mesh/force 1.113 Step Time 37049000 74098.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50625e+03 2.45361e+04 1.79630e+04 2.03204e+02 3.33088e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56378e+04 -2.39770e+03 -2.59142e+05 6.42195e+02 -1.44720e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52351e+04 -8.94853e+04 1.32070e+06 2.95650e+02 1.15615e+01 Constr. rmsd 3.13135e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37049999 vol min/aver 0.331! load imb.: force 10.2% pme mesh/force 1.146 Step Time 37050000 74100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48799e+03 2.39764e+04 1.79661e+04 2.03783e+02 3.48635e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58681e+04 -2.06072e+03 -2.59756e+05 6.52422e+02 -1.45176e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49873e+04 -9.01884e+04 1.32062e+06 2.94323e+02 1.91774e+02 Constr. rmsd 3.00872e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37050999 vol min/aver 0.331! load imb.: force 13.7% pme mesh/force 1.114 Step Time 37051000 74102.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39071e+03 2.40423e+04 1.78678e+04 2.05571e+02 3.33875e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58592e+04 -2.22557e+03 -2.59623e+05 6.00811e+02 -1.45543e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48505e+04 -9.06928e+04 1.32069e+06 2.93592e+02 3.73135e+01 Constr. rmsd 2.94678e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 37051999 vol min/aver 0.340! load imb.: force 10.1% pme mesh/force 1.107 Step Time 37052000 74104.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52265e+03 2.42853e+04 1.80846e+04 1.68062e+02 3.48744e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56443e+04 -2.11091e+03 -2.59827e+05 6.53943e+02 -1.45092e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46799e+04 -9.04122e+04 1.32084e+06 2.92678e+02 6.36843e+02 Constr. rmsd 2.96666e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 37052999 vol min/aver 0.348! load imb.: force 10.7% pme mesh/force 1.063 Step Time 37053000 74106.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39699e+03 2.41317e+04 1.78664e+04 2.09435e+02 3.45022e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59957e+04 -2.38736e+03 -2.59489e+05 6.16303e+02 -1.45209e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45864e+04 -9.06229e+04 1.32084e+06 2.92178e+02 2.17477e+02 Constr. rmsd 2.91325e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37053999 vol min/aver 0.336! load imb.: force 9.2% pme mesh/force 1.097 Step Time 37054000 74108.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48409e+03 2.41232e+04 1.80433e+04 1.85571e+02 3.56916e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57969e+04 -2.30441e+03 -2.59625e+05 5.96295e+02 -1.45131e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45198e+04 -9.06109e+04 1.32084e+06 2.91821e+02 5.80921e+02 Constr. rmsd 2.94634e-06 DD step 37054999 vol min/aver 0.343 load imb.: force 8.7% pme mesh/force 1.124 Step Time 37055000 74110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55973e+03 2.39116e+04 1.79799e+04 1.64921e+02 3.44421e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54331e+04 -2.38611e+03 -2.59393e+05 6.19065e+02 -1.45666e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49223e+04 -9.07439e+04 1.32079e+06 2.93976e+02 -4.07675e+01 Constr. rmsd 2.92107e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 37055999 vol min/aver 0.332! load imb.: force 9.5% pme mesh/force 1.120 Step Time 37056000 74112.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42712e+03 2.42928e+04 1.79840e+04 1.95945e+02 3.48580e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57859e+04 -2.57012e+03 -2.58950e+05 6.37905e+02 -1.44711e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47523e+04 -8.99585e+04 1.32083e+06 2.93066e+02 -1.06888e+02 Constr. rmsd 3.01073e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37056999 vol min/aver 0.332! load imb.: force 11.8% pme mesh/force 1.091 Step Time 37057000 74114.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50198e+03 2.39928e+04 1.78895e+04 1.77211e+02 3.48689e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59216e+04 -2.04702e+03 -2.59712e+05 6.06025e+02 -1.45183e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52716e+04 -8.99119e+04 1.32113e+06 2.95845e+02 2.66655e+02 Constr. rmsd 2.85129e-06 DD step 37057999 vol min/aver 0.334 load imb.: force 14.0% pme mesh/force 1.037 Step Time 37058000 74116.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57441e+03 2.41392e+04 1.77574e+04 1.60822e+02 3.39599e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60322e+04 -2.03695e+03 -2.59511e+05 6.36990e+02 -1.44851e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56903e+04 -8.91609e+04 1.32082e+06 2.98086e+02 -2.08477e+02 Constr. rmsd 3.22122e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37058999 vol min/aver 0.327! load imb.: force 14.6% pme mesh/force 1.068 Step Time 37059000 74118.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53516e+03 2.42418e+04 1.81125e+04 1.27997e+02 3.46444e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58067e+04 -2.78060e+03 -2.58526e+05 6.43001e+02 -1.44375e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47692e+04 -8.96053e+04 1.32086e+06 2.93156e+02 4.50586e+01 Constr. rmsd 2.96683e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 37059999 vol min/aver 0.351! load imb.: force 10.0% pme mesh/force 1.072 Step Time 37060000 74120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56789e+03 2.43302e+04 1.79006e+04 1.57314e+02 3.46508e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57228e+04 -2.27287e+03 -2.58933e+05 6.17820e+02 -1.44444e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45608e+04 -8.98833e+04 1.32085e+06 2.92041e+02 9.61932e+01 Constr. rmsd 3.00845e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37060999 vol min/aver 0.346! load imb.: force 9.2% pme mesh/force 1.091 Step Time 37061000 74122.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41170e+03 2.43392e+04 1.81049e+04 1.87190e+02 3.40280e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59316e+04 -2.00701e+03 -2.59512e+05 6.32133e+02 -1.44509e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43779e+04 -9.01312e+04 1.32086e+06 2.91062e+02 -3.01447e+02 Constr. rmsd 2.95851e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 37061999 vol min/aver 0.339! load imb.: force 10.4% pme mesh/force 1.085 Step Time 37062000 74124.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53733e+03 2.42099e+04 1.79738e+04 2.18581e+02 3.41053e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56395e+04 -1.50085e+03 -2.59654e+05 5.98586e+02 -1.44567e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54002e+04 -8.91668e+04 1.32083e+06 2.96534e+02 -3.29848e+02 Constr. rmsd 3.00024e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 37062999 vol min/aver 0.351! load imb.: force 9.9% pme mesh/force 1.102 Step Time 37063000 74126.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51639e+03 2.40745e+04 1.81307e+04 1.79879e+02 3.42022e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59306e+04 -2.30298e+03 -2.58889e+05 5.74372e+02 -1.44365e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52562e+04 -8.91088e+04 1.32098e+06 2.95763e+02 -4.25236e+02 Constr. rmsd 2.97338e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 37063999 vol min/aver 0.326! load imb.: force 11.5% pme mesh/force 1.072 Step Time 37064000 74128.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57313e+03 2.42297e+04 1.80291e+04 1.72347e+02 3.39830e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58234e+04 -2.32907e+03 -2.58759e+05 6.38794e+02 -1.44223e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46424e+04 -8.95806e+04 1.32103e+06 2.92478e+02 -6.74400e+02 Constr. rmsd 3.02846e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 37064999 vol min/aver 0.349! load imb.: force 11.4% pme mesh/force 1.119 Step Time 37065000 74130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64652e+03 2.41318e+04 1.79558e+04 1.61397e+02 3.39858e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58864e+04 -2.71505e+03 -2.58634e+05 6.08215e+02 -1.44560e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53892e+04 -8.91711e+04 1.32109e+06 2.96475e+02 -6.20200e+02 Constr. rmsd 3.04438e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 37065999 vol min/aver 0.350! load imb.: force 7.9% pme mesh/force 1.107 Step Time 37066000 74132.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50543e+03 2.43062e+04 1.78946e+04 1.68762e+02 3.37512e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58558e+04 -2.70856e+03 -2.57992e+05 6.29878e+02 -1.43965e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54287e+04 -8.85360e+04 1.32105e+06 2.96686e+02 -2.33960e+02 Constr. rmsd 2.92939e-06 DD step 37066999 vol min/aver 0.348 load imb.: force 10.9% pme mesh/force 1.114 Step Time 37067000 74134.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49497e+03 2.42026e+04 1.81613e+04 1.55524e+02 3.43270e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57808e+04 -1.98270e+03 -2.58794e+05 6.14024e+02 -1.43934e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52756e+04 -8.86586e+04 1.32103e+06 2.95867e+02 7.88684e+01 Constr. rmsd 3.00137e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37067999 vol min/aver 0.347! load imb.: force 11.1% pme mesh/force 1.101 Step Time 37068000 74136.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58231e+03 2.43149e+04 1.79688e+04 2.02896e+02 3.44845e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57894e+04 -2.79622e+03 -2.58122e+05 6.34292e+02 -1.43977e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55775e+04 -8.83996e+04 1.32107e+06 2.97483e+02 -2.31314e+02 Constr. rmsd 2.97176e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 37068999 vol min/aver 0.348! load imb.: force 12.7% pme mesh/force 1.040 Step Time 37069000 74138.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46881e+03 2.41601e+04 1.79118e+04 1.59735e+02 3.39134e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57771e+04 -1.83412e+03 -2.58847e+05 6.26623e+02 -1.44186e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62982e+04 -8.78875e+04 1.32103e+06 3.01341e+02 2.20917e+02 Constr. rmsd 3.03960e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37069999 vol min/aver 0.345! load imb.: force 9.6% pme mesh/force 1.045 Step Time 37070000 74140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37725e+03 2.43453e+04 1.80835e+04 1.53535e+02 3.49428e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57853e+04 -2.74520e+03 -2.58204e+05 6.10447e+02 -1.44099e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47352e+04 -8.93641e+04 1.32131e+06 2.92974e+02 6.58356e+02 Constr. rmsd 2.96386e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37070999 vol min/aver 0.351! load imb.: force 8.7% pme mesh/force 1.087 Step Time 37071000 74142.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50832e+03 2.45582e+04 1.79200e+04 1.91328e+02 3.52631e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57228e+04 -2.64514e+03 -2.57926e+05 5.96656e+02 -1.43547e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58212e+04 -8.77259e+04 1.32132e+06 2.98787e+02 2.62326e+02 Constr. rmsd 2.94982e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 37071999 vol min/aver 0.340! load imb.: force 12.8% pme mesh/force 1.126 Step Time 37072000 74144.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54297e+03 2.44657e+04 1.80382e+04 2.07274e+02 3.40172e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57433e+04 -2.47251e+03 -2.57935e+05 6.11045e+02 -1.43398e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54273e+04 -8.79703e+04 1.32128e+06 2.96679e+02 -1.89184e+02 Constr. rmsd 3.00736e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 37072999 vol min/aver 0.335! load imb.: force 12.2% pme mesh/force 1.052 Step Time 37073000 74146.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37019e+03 2.42037e+04 1.80318e+04 1.76667e+02 3.37065e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59112e+04 -2.32716e+03 -2.58611e+05 5.92956e+02 -1.44281e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57072e+04 -8.85738e+04 1.32137e+06 2.98177e+02 -3.70116e+02 Constr. rmsd 3.12669e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 37073999 vol min/aver 0.337! load imb.: force 9.9% pme mesh/force 1.069 Step Time 37074000 74148.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46600e+03 2.43921e+04 1.80135e+04 1.66801e+02 3.43538e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59713e+04 -2.35082e+03 -2.59002e+05 5.82290e+02 -1.44325e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47131e+04 -8.96120e+04 1.32137e+06 2.92856e+02 2.04920e+02 Constr. rmsd 3.12429e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 37074999 vol min/aver 0.344! load imb.: force 13.6% pme mesh/force 1.065 Step Time 37075000 74150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55038e+03 2.45219e+04 1.80296e+04 1.80358e+02 3.40099e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58691e+04 -2.51823e+03 -2.58091e+05 6.43168e+02 -1.43414e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45604e+04 -8.88535e+04 1.32129e+06 2.92038e+02 -4.36989e+02 Constr. rmsd 2.98864e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37075999 vol min/aver 0.340! load imb.: force 9.6% pme mesh/force 1.060 Step Time 37076000 74152.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47741e+03 2.45223e+04 1.77852e+04 1.95532e+02 3.43733e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57825e+04 -2.27717e+03 -2.58475e+05 6.11106e+02 -1.43941e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49833e+04 -8.89575e+04 1.32136e+06 2.94302e+02 -1.25975e+02 Constr. rmsd 2.94910e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 37076999 vol min/aver 0.334! load imb.: force 11.0% pme mesh/force 1.071 Step Time 37077000 74154.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35598e+03 2.43481e+04 1.78936e+04 1.62203e+02 3.34388e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59346e+04 -1.89240e+03 -2.58537e+05 6.07345e+02 -1.43784e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51684e+04 -8.86152e+04 1.32145e+06 2.95293e+02 2.83147e+02 Constr. rmsd 3.04546e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37077999 vol min/aver 0.333! load imb.: force 14.6% pme mesh/force 1.059 Step Time 37078000 74156.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29137e+03 2.43009e+04 1.81111e+04 1.99223e+02 3.57744e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59720e+04 -1.67858e+03 -2.59208e+05 5.81289e+02 -1.43853e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49004e+04 -8.89525e+04 1.32148e+06 2.93858e+02 4.62287e+02 Constr. rmsd 2.87844e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 37078999 vol min/aver 0.341! load imb.: force 9.1% pme mesh/force 1.054 Step Time 37079000 74158.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55363e+03 2.43203e+04 1.78766e+04 1.98613e+02 3.35746e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59587e+04 -2.57782e+03 -2.59711e+05 5.84505e+02 -1.45438e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56651e+04 -8.97734e+04 1.32155e+06 2.97952e+02 -4.91975e+02 Constr. rmsd 3.03624e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 37079999 vol min/aver 0.337! load imb.: force 12.4% pme mesh/force 1.129 Step Time 37080000 74160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49396e+03 2.39693e+04 1.81103e+04 1.99492e+02 3.42464e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59574e+04 -2.50484e+03 -2.58798e+05 5.92921e+02 -1.44555e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48923e+04 -8.96630e+04 1.32140e+06 2.93815e+02 -4.77127e+02 Constr. rmsd 2.95639e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37080999 vol min/aver 0.331! load imb.: force 10.4% pme mesh/force 1.075 Step Time 37081000 74162.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47630e+03 2.40874e+04 1.80497e+04 1.97976e+02 3.36893e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57228e+04 -2.84250e+03 -2.58492e+05 5.92568e+02 -1.44838e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54835e+04 -8.93549e+04 1.32160e+06 2.96980e+02 -8.61192e+01 Constr. rmsd 2.96828e-06 DD step 37081999 vol min/aver 0.349 load imb.: force 10.7% pme mesh/force 1.067 Step Time 37082000 74164.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44392e+03 2.39505e+04 1.80262e+04 1.64465e+02 3.48347e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60209e+04 -2.04449e+03 -2.59790e+05 5.95951e+02 -1.45149e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48807e+04 -9.02685e+04 1.32174e+06 2.93753e+02 -3.43669e+02 Constr. rmsd 2.89074e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 37082999 vol min/aver 0.344! load imb.: force 11.6% pme mesh/force 1.136 Step Time 37083000 74166.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35917e+03 2.46200e+04 1.78710e+04 1.60954e+02 3.44843e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58310e+04 -2.50139e+03 -2.58412e+05 6.10806e+02 -1.44012e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47867e+04 -8.92252e+04 1.32162e+06 2.93250e+02 -2.84383e+02 Constr. rmsd 2.94196e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37083999 vol min/aver 0.345! load imb.: force 11.8% pme mesh/force 1.071 Step Time 37084000 74168.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39028e+03 2.42452e+04 1.80165e+04 1.92174e+02 3.55771e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61136e+04 -2.27430e+03 -2.59267e+05 6.32708e+02 -1.44394e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50927e+04 -8.93009e+04 1.32178e+06 2.94888e+02 1.88103e+02 Constr. rmsd 3.04396e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 37084999 vol min/aver 0.344! load imb.: force 10.7% pme mesh/force 1.106 Step Time 37085000 74170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50334e+03 2.40144e+04 1.78568e+04 1.90950e+02 3.44075e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60667e+04 -2.47669e+03 -2.58711e+05 5.59142e+02 -1.44555e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59005e+04 -8.86549e+04 1.32180e+06 2.99211e+02 -1.65412e+02 Constr. rmsd 2.95605e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 37085999 vol min/aver 0.345! load imb.: force 11.8% pme mesh/force 1.084 Step Time 37086000 74172.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51106e+03 2.40740e+04 1.78625e+04 2.11590e+02 3.41897e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58906e+04 -2.34600e+03 -2.58762e+05 6.43834e+02 -1.44496e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46312e+04 -8.98646e+04 1.32177e+06 2.92418e+02 -1.17103e+02 Constr. rmsd 2.91404e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 37086999 vol min/aver 0.340! load imb.: force 9.8% pme mesh/force 1.109 Step Time 37087000 74174.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61765e+03 2.45457e+04 1.78769e+04 1.85899e+02 3.33472e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58292e+04 -2.44353e+03 -2.58179e+05 6.11101e+02 -1.43622e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48612e+04 -8.87607e+04 1.32177e+06 2.93649e+02 -2.66927e+01 Constr. rmsd 2.99570e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 37087999 vol min/aver 0.335! load imb.: force 11.8% pme mesh/force 1.083 Step Time 37088000 74176.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55724e+03 2.37406e+04 1.79166e+04 1.97754e+02 3.40268e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59813e+04 -2.38075e+03 -2.58758e+05 5.88929e+02 -1.44754e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55771e+04 -8.91766e+04 1.32183e+06 2.97480e+02 -1.03211e+02 Constr. rmsd 2.94320e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 37088999 vol min/aver 0.344! load imb.: force 10.5% pme mesh/force 1.100 Step Time 37089000 74178.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52674e+03 2.42760e+04 1.80294e+04 1.75112e+02 3.42234e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58964e+04 -1.73171e+03 -2.59329e+05 5.94596e+02 -1.44140e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51566e+04 -8.89838e+04 1.32195e+06 2.95230e+02 3.00779e+02 Constr. rmsd 2.97686e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 37089999 vol min/aver 0.351! load imb.: force 9.3% pme mesh/force 1.106 Step Time 37090000 74180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50514e+03 2.39933e+04 1.80192e+04 2.01572e+02 3.49315e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57764e+04 -1.96475e+03 -2.59132e+05 6.27847e+02 -1.44480e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53184e+04 -8.91617e+04 1.32201e+06 2.96096e+02 -7.18597e+00 Constr. rmsd 2.99079e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37090999 vol min/aver 0.339! load imb.: force 14.4% pme mesh/force 1.116 Step Time 37091000 74182.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37742e+03 2.46739e+04 1.80221e+04 1.77812e+02 3.41343e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57881e+04 -2.50698e+03 -2.58406e+05 6.56806e+02 -1.43803e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53912e+04 -8.84121e+04 1.32209e+06 2.96486e+02 8.27816e+01 Constr. rmsd 2.97145e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 37091999 vol min/aver 0.330! load imb.: force 9.8% pme mesh/force 1.105 Step Time 37092000 74184.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40944e+03 2.45234e+04 1.79423e+04 2.30901e+02 3.35359e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54482e+04 -2.70560e+03 -2.58245e+05 6.03969e+02 -1.44439e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49200e+04 -8.95189e+04 1.32200e+06 2.93963e+02 -5.98758e+02 Constr. rmsd 2.89661e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 37092999 vol min/aver 0.324! load imb.: force 10.8% pme mesh/force 1.122 Step Time 37093000 74186.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50510e+03 2.43287e+04 1.78544e+04 2.12289e+02 3.44083e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55527e+04 -2.11905e+03 -2.57761e+05 5.63607e+02 -1.43422e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56591e+04 -8.77632e+04 1.32178e+06 2.97920e+02 7.07546e+01 Constr. rmsd 3.25693e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37093999 vol min/aver 0.338! load imb.: force 10.9% pme mesh/force 1.068 Step Time 37094000 74188.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36855e+03 2.43214e+04 1.81421e+04 1.98524e+02 3.42959e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57815e+04 -2.77165e+03 -2.57964e+05 6.68148e+02 -1.43826e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50325e+04 -8.87935e+04 1.32188e+06 2.94565e+02 -1.89835e+02 Constr. rmsd 2.99413e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37094999 vol min/aver 0.336! load imb.: force 9.2% pme mesh/force 1.103 Step Time 37095000 74190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29203e+03 2.41232e+04 1.77985e+04 2.18246e+02 3.37083e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61376e+04 -2.62916e+03 -2.58513e+05 5.91391e+02 -1.44610e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49546e+04 -8.96558e+04 1.32191e+06 2.94149e+02 1.58288e+02 Constr. rmsd 3.06435e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37095999 vol min/aver 0.343! load imb.: force 12.8% pme mesh/force 1.107 Step Time 37096000 74192.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48008e+03 2.46379e+04 1.77540e+04 1.78339e+02 3.38520e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56645e+04 -1.84489e+03 -2.58813e+05 6.34573e+02 -1.43923e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53086e+04 -8.86144e+04 1.32210e+06 2.96043e+02 3.25409e+02 Constr. rmsd 3.13722e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37096999 vol min/aver 0.347! load imb.: force 14.2% pme mesh/force 1.134 Step Time 37097000 74194.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50260e+03 2.44053e+04 1.78684e+04 1.63747e+02 3.45771e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56683e+04 -2.75489e+03 -2.57857e+05 6.08556e+02 -1.43938e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58822e+04 -8.80555e+04 1.32206e+06 2.99113e+02 -5.87558e+01 Constr. rmsd 3.15861e-06 DD step 37097999 vol min/aver 0.326 load imb.: force 9.4% pme mesh/force 1.086 Step Time 37098000 74196.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42667e+03 2.44783e+04 1.79537e+04 1.96925e+02 3.36880e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57129e+04 -2.54834e+03 -2.58115e+05 6.31420e+02 -1.43894e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60347e+04 -8.78598e+04 1.32225e+06 2.99930e+02 -3.09849e+02 Constr. rmsd 2.99461e-06 DD step 37098999 vol min/aver 0.331 load imb.: force 10.6% pme mesh/force 1.081 Step Time 37099000 74198.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40007e+03 2.43081e+04 1.78856e+04 1.53126e+02 3.49724e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59606e+04 -2.58196e+03 -2.59030e+05 6.47365e+02 -1.44760e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53387e+04 -8.94208e+04 1.32235e+06 2.96204e+02 -3.64926e+02 Constr. rmsd 3.05932e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 37099999 vol min/aver 0.342! load imb.: force 9.3% pme mesh/force 1.086 Step Time 37100000 74200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46870e+03 2.47179e+04 1.79213e+04 1.79729e+02 3.45527e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60479e+04 -1.99219e+03 -2.59117e+05 6.03564e+02 -1.43715e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57333e+04 -8.79821e+04 1.32239e+06 2.98317e+02 -2.36298e+01 Constr. rmsd 3.04927e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 37100999 vol min/aver 0.329! load imb.: force 9.5% pme mesh/force 1.062 Step Time 37101000 74202.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52538e+03 2.43791e+04 1.79713e+04 1.93899e+02 3.49884e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59464e+04 -2.53566e+03 -2.58886e+05 6.11522e+02 -1.44295e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53439e+04 -8.89512e+04 1.32238e+06 2.96232e+02 2.94359e+02 Constr. rmsd 2.99401e-06 DD step 37101999 vol min/aver 0.328 load imb.: force 10.7% pme mesh/force 1.091 Step Time 37102000 74204.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46458e+03 2.41464e+04 1.77766e+04 1.58977e+02 3.46058e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61771e+04 -2.53871e+03 -2.58428e+05 6.05320e+02 -1.44177e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54009e+04 -8.87761e+04 1.32220e+06 2.96537e+02 5.15249e+01 Constr. rmsd 3.02598e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37102999 vol min/aver 0.341! load imb.: force 8.6% pme mesh/force 1.180 Step Time 37103000 74206.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36024e+03 2.44970e+04 1.80177e+04 1.41927e+02 3.45274e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58880e+04 -2.81349e+03 -2.57992e+05 6.09859e+02 -1.43838e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57074e+04 -8.81307e+04 1.32226e+06 2.98178e+02 -3.78131e+02 Constr. rmsd 3.09758e-06 DD step 37103999 vol min/aver 0.348 load imb.: force 7.7% pme mesh/force 1.117 Step Time 37104000 74208.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58713e+03 2.46735e+04 1.78486e+04 1.68742e+02 3.43777e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59784e+04 -2.18461e+03 -2.58573e+05 6.14739e+02 -1.43449e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57193e+04 -8.77296e+04 1.32239e+06 2.98242e+02 -1.13297e+02 Constr. rmsd 3.00141e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37104999 vol min/aver 0.337! load imb.: force 9.2% pme mesh/force 1.110 Step Time 37105000 74210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49410e+03 2.44718e+04 1.79010e+04 1.82323e+02 3.46418e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59336e+04 -3.36114e+03 -2.57503e+05 6.37807e+02 -1.43779e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53362e+04 -8.84432e+04 1.32253e+06 2.96191e+02 -2.09169e+02 Constr. rmsd 3.10527e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 37105999 vol min/aver 0.323! load imb.: force 9.4% pme mesh/force 1.085 Step Time 37106000 74212.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72297e+03 2.44825e+04 1.79784e+04 1.90454e+02 3.43181e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62511e+04 -2.45691e+03 -2.58933e+05 6.20033e+02 -1.43713e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58834e+04 -8.78296e+04 1.32266e+06 2.99120e+02 1.26234e+01 Constr. rmsd 2.92821e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 37106999 vol min/aver 0.324! load imb.: force 8.5% pme mesh/force 1.123 Step Time 37107000 74214.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50352e+03 2.45372e+04 1.80061e+04 1.91169e+02 3.56926e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59380e+04 -3.15536e+03 -2.58185e+05 6.52382e+02 -1.43943e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52137e+04 -8.87293e+04 1.32273e+06 2.95536e+02 1.69788e+02 Constr. rmsd 2.94867e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37107999 vol min/aver 0.343! load imb.: force 11.2% pme mesh/force 1.138 Step Time 37108000 74216.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48904e+03 2.43200e+04 1.78621e+04 2.30185e+02 3.46686e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59186e+04 -1.69290e+03 -2.58758e+05 6.11472e+02 -1.43553e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54248e+04 -8.81278e+04 1.32266e+06 2.96665e+02 8.87846e+01 Constr. rmsd 3.00901e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 37108999 vol min/aver 0.333! load imb.: force 10.6% pme mesh/force 1.200 Step Time 37109000 74218.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49057e+03 2.38390e+04 1.77061e+04 1.88001e+02 3.38107e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59061e+04 -2.82328e+03 -2.58305e+05 6.58103e+02 -1.44959e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54035e+04 -8.95557e+04 1.32263e+06 2.96551e+02 -2.05251e+02 Constr. rmsd 2.91676e-06 DD step 37109999 vol min/aver 0.346 load imb.: force 8.9% pme mesh/force 1.106 Step Time 37110000 74220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57942e+03 2.41606e+04 1.79061e+04 1.86251e+02 3.44027e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60081e+04 -2.74831e+03 -2.58236e+05 6.26609e+02 -1.44076e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51396e+04 -8.89368e+04 1.32278e+06 2.95139e+02 6.47689e+00 Constr. rmsd 2.90689e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37110999 vol min/aver 0.343! load imb.: force 11.1% pme mesh/force 1.093 Step Time 37111000 74222.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46656e+03 2.44011e+04 1.78815e+04 1.81394e+02 3.40436e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58410e+04 -2.21375e+03 -2.58860e+05 6.19081e+02 -1.44279e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60670e+04 -8.82120e+04 1.32271e+06 3.00103e+02 2.39285e+01 Constr. rmsd 3.00388e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 37111999 vol min/aver 0.339! load imb.: force 8.3% pme mesh/force 1.084 Step Time 37112000 74224.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58978e+03 2.44074e+04 1.78111e+04 2.16355e+02 3.47333e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58638e+04 -2.26054e+03 -2.58860e+05 6.14643e+02 -1.44144e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50071e+04 -8.91373e+04 1.32284e+06 2.94429e+02 -3.39985e+02 Constr. rmsd 3.11097e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37112999 vol min/aver 0.329! load imb.: force 11.4% pme mesh/force 1.090 Step Time 37113000 74226.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44754e+03 2.43998e+04 1.79230e+04 1.93587e+02 3.45511e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60537e+04 -2.69547e+03 -2.57999e+05 5.87972e+02 -1.43634e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56454e+04 -8.79881e+04 1.32292e+06 2.97846e+02 1.24238e+02 Constr. rmsd 2.99714e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37113999 vol min/aver 0.341! load imb.: force 10.5% pme mesh/force 1.115 Step Time 37114000 74228.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53277e+03 2.47725e+04 1.80657e+04 1.75348e+02 3.34979e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60016e+04 -2.69409e+03 -2.58475e+05 6.25133e+02 -1.43646e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56890e+04 -8.79569e+04 1.32302e+06 2.98079e+02 -4.30540e+02 Constr. rmsd 3.12627e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37114999 vol min/aver 0.354! load imb.: force 9.7% pme mesh/force 1.109 Step Time 37115000 74230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54459e+03 2.42416e+04 1.80308e+04 2.16461e+02 3.43365e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60027e+04 -2.92115e+03 -2.58239e+05 6.40245e+02 -1.44050e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57129e+04 -8.83370e+04 1.32306e+06 2.98207e+02 -1.07697e+02 Constr. rmsd 3.18214e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37115999 vol min/aver 0.344! load imb.: force 12.5% pme mesh/force 1.150 Step Time 37116000 74232.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52103e+03 2.47513e+04 1.79153e+04 1.86458e+02 3.32444e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58091e+04 -2.24315e+03 -2.58360e+05 5.89799e+02 -1.43506e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55501e+04 -8.79556e+04 1.32295e+06 2.97336e+02 1.15774e+02 Constr. rmsd 3.06075e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 37116999 vol min/aver 0.343! load imb.: force 11.4% pme mesh/force 1.136 Step Time 37117000 74234.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33627e+03 2.41353e+04 1.79349e+04 1.97514e+02 3.47148e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59754e+04 -1.91154e+03 -2.59146e+05 5.70222e+02 -1.44437e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47938e+04 -8.96428e+04 1.32301e+06 2.93288e+02 4.08831e+02 Constr. rmsd 2.97981e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37117999 vol min/aver 0.326! load imb.: force 13.7% pme mesh/force 1.122 Step Time 37118000 74236.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43798e+03 2.46313e+04 1.78812e+04 1.63362e+02 3.34148e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60068e+04 -2.63906e+03 -2.58393e+05 6.07974e+02 -1.43962e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50829e+04 -8.88794e+04 1.32292e+06 2.94835e+02 -3.29245e+02 Constr. rmsd 2.91119e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37118999 vol min/aver 0.324! load imb.: force 11.1% pme mesh/force 1.098 Step Time 37119000 74238.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46192e+03 2.43156e+04 1.81060e+04 1.84379e+02 3.43773e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58931e+04 -2.55457e+03 -2.58363e+05 6.19085e+02 -1.43899e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51836e+04 -8.87157e+04 1.32299e+06 2.95374e+02 -2.50423e+02 Constr. rmsd 3.04290e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37119999 vol min/aver 0.332! load imb.: force 10.1% pme mesh/force 1.108 Step Time 37120000 74240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50432e+03 2.43933e+04 1.79814e+04 1.90144e+02 3.39960e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59677e+04 -2.32831e+03 -2.58411e+05 6.02899e+02 -1.43700e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55263e+04 -8.81734e+04 1.32313e+06 2.97209e+02 -1.82032e+02 Constr. rmsd 3.10459e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 37120999 vol min/aver 0.324! load imb.: force 12.0% pme mesh/force 1.059 Step Time 37121000 74242.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64869e+03 2.41947e+04 1.77282e+04 1.78760e+02 3.30698e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58241e+04 -2.45865e+03 -2.59003e+05 6.22499e+02 -1.44958e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49115e+04 -9.00465e+04 1.32310e+06 2.93918e+02 -7.96579e+02 Constr. rmsd 2.98597e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37121999 vol min/aver 0.324! load imb.: force 11.8% pme mesh/force 1.063 Step Time 37122000 74244.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31245e+03 2.42968e+04 1.78986e+04 1.65372e+02 3.48042e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59580e+04 -2.95227e+03 -2.58784e+05 5.98417e+02 -1.45026e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54622e+04 -8.95637e+04 1.32320e+06 2.96866e+02 -1.09046e+01 Constr. rmsd 2.89128e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 37122999 vol min/aver 0.320! load imb.: force 12.7% pme mesh/force 1.073 Step Time 37123000 74246.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65461e+03 2.41566e+04 1.79159e+04 1.62341e+02 3.44019e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59042e+04 -2.79334e+03 -2.58356e+05 6.12968e+02 -1.44303e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54346e+04 -8.88682e+04 1.32334e+06 2.96718e+02 5.94086e+01 Constr. rmsd 3.10396e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 37123999 vol min/aver 0.340! load imb.: force 9.9% pme mesh/force 1.046 Step Time 37124000 74248.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51989e+03 2.44889e+04 1.80075e+04 1.74921e+02 3.43698e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55603e+04 -2.40732e+03 -2.58676e+05 6.31102e+02 -1.44264e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57869e+04 -8.84767e+04 1.32343e+06 2.98604e+02 1.46520e+02 Constr. rmsd 3.15573e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 37124999 vol min/aver 0.328! load imb.: force 9.6% pme mesh/force 1.061 Step Time 37125000 74250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50270e+03 2.41574e+04 1.79944e+04 1.75278e+02 3.41130e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61204e+04 -2.11222e+03 -2.59614e+05 6.10506e+02 -1.44754e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50279e+04 -8.97262e+04 1.32344e+06 2.94541e+02 3.87083e+01 Constr. rmsd 2.98462e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37125999 vol min/aver 0.350! load imb.: force 16.3% pme mesh/force 1.081 Step Time 37126000 74252.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56127e+03 2.48120e+04 1.79907e+04 1.87360e+02 3.43710e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59792e+04 -2.06207e+03 -2.59789e+05 6.41139e+02 -1.44242e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51882e+04 -8.90538e+04 1.32348e+06 2.95399e+02 -1.19767e+02 Constr. rmsd 3.00965e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37126999 vol min/aver 0.348! load imb.: force 9.1% pme mesh/force 1.067 Step Time 37127000 74254.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39763e+03 2.47145e+04 1.78540e+04 1.80907e+02 3.43025e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59238e+04 -2.12875e+03 -2.59059e+05 6.30184e+02 -1.44056e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52818e+04 -8.87746e+04 1.32351e+06 2.95900e+02 2.45809e+02 Constr. rmsd 3.04360e-06 DD step 37127999 vol min/aver 0.340 load imb.: force 10.1% pme mesh/force 1.099 Step Time 37128000 74256.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56389e+03 2.44159e+04 1.77900e+04 1.75525e+02 3.28416e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57688e+04 -1.68980e+03 -2.60264e+05 6.59270e+02 -1.45296e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42674e+04 -9.10284e+04 1.32343e+06 2.90470e+02 -1.60787e+02 Constr. rmsd 2.87749e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 37128999 vol min/aver 0.338! load imb.: force 9.0% pme mesh/force 1.119 Step Time 37129000 74258.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60209e+03 2.41518e+04 1.79254e+04 2.06142e+02 3.50204e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59223e+04 -1.84304e+03 -2.59262e+05 6.37583e+02 -1.44158e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49529e+04 -8.92051e+04 1.32342e+06 2.94140e+02 2.43756e+02 Constr. rmsd 3.20155e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 37129999 vol min/aver 0.340! load imb.: force 13.7% pme mesh/force 1.096 Step Time 37130000 74260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55225e+03 2.43875e+04 1.80114e+04 1.81903e+02 3.50082e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58833e+04 -2.30742e+03 -2.58847e+05 6.24774e+02 -1.44012e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51524e+04 -8.88599e+04 1.32347e+06 2.95207e+02 6.73434e+01 Constr. rmsd 3.04217e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37130999 vol min/aver 0.343! load imb.: force 9.6% pme mesh/force 1.061 Step Time 37131000 74262.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37850e+03 2.45312e+04 1.80347e+04 1.79573e+02 3.45265e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59554e+04 -2.61551e+03 -2.58498e+05 6.42242e+02 -1.43939e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52240e+04 -8.87153e+04 1.32343e+06 2.95590e+02 1.74351e+02 Constr. rmsd 3.01195e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 37131999 vol min/aver 0.337! load imb.: force 9.6% pme mesh/force 1.077 Step Time 37132000 74264.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52723e+03 2.43987e+04 1.79308e+04 1.51240e+02 3.42360e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58026e+04 -1.91724e+03 -2.58993e+05 6.27059e+02 -1.44049e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49704e+04 -8.90789e+04 1.32344e+06 2.94233e+02 -2.58200e+01 Constr. rmsd 2.84913e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 37132999 vol min/aver 0.331! load imb.: force 10.2% pme mesh/force 1.087 Step Time 37133000 74266.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49621e+03 2.40417e+04 1.82026e+04 2.18656e+02 3.56270e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58514e+04 -1.47953e+03 -2.59677e+05 6.15169e+02 -1.44168e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53907e+04 -8.87772e+04 1.32343e+06 2.96483e+02 5.56476e+01 Constr. rmsd 2.96975e-06 DD step 37133999 vol min/aver 0.317 load imb.: force 11.6% pme mesh/force 1.107 Step Time 37134000 74268.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54212e+03 2.41742e+04 1.79516e+04 2.11790e+02 3.41051e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56488e+04 -2.48820e+03 -2.58618e+05 6.08177e+02 -1.44559e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57323e+04 -8.88267e+04 1.32365e+06 2.98311e+02 -3.85586e+02 Constr. rmsd 2.96645e-06 DD step 37134999 vol min/aver 0.340 load imb.: force 18.1% pme mesh/force 1.037 Step Time 37135000 74270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47832e+03 2.44327e+04 1.80950e+04 1.73065e+02 3.64321e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59370e+04 -2.62584e+03 -2.58579e+05 6.12665e+02 -1.43833e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56236e+04 -8.82092e+04 1.32362e+06 2.97730e+02 -1.66445e+01 Constr. rmsd 2.97074e-06 DD step 37135999 vol min/aver 0.311 load imb.: force 15.1% pme mesh/force 1.080 Step Time 37136000 74272.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53658e+03 2.49325e+04 1.80644e+04 1.50001e+02 3.43207e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58521e+04 -2.70317e+03 -2.57173e+05 6.10918e+02 -1.42297e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64388e+04 -8.58584e+04 1.32357e+06 3.02093e+02 2.38315e+01 Constr. rmsd 3.06933e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 37136999 vol min/aver 0.339! load imb.: force 10.1% pme mesh/force 1.106 Step Time 37137000 74274.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44902e+03 2.44388e+04 1.79389e+04 1.93704e+02 3.57925e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59691e+04 -2.77839e+03 -2.58044e+05 5.97577e+02 -1.43656e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58046e+04 -8.78514e+04 1.32375e+06 2.98699e+02 2.17755e+02 Constr. rmsd 3.04030e-06 DD step 37137999 vol min/aver 0.323 load imb.: force 11.0% pme mesh/force 1.076 Step Time 37138000 74276.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36107e+03 2.43153e+04 1.81299e+04 1.66787e+02 3.54762e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58406e+04 -2.31911e+03 -2.58575e+05 5.71465e+02 -1.43962e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48872e+04 -8.90745e+04 1.32374e+06 2.93788e+02 -2.71383e+02 Constr. rmsd 2.95240e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 37138999 vol min/aver 0.342! load imb.: force 13.8% pme mesh/force 1.085 Step Time 37139000 74278.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28733e+03 2.46268e+04 1.80162e+04 1.62054e+02 3.54322e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57636e+04 -2.61345e+03 -2.58893e+05 5.97471e+02 -1.44509e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49447e+04 -8.95647e+04 1.32379e+06 2.94096e+02 5.10778e+01 Constr. rmsd 2.87782e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37139999 vol min/aver 0.336! load imb.: force 9.1% pme mesh/force 1.101 Step Time 37140000 74280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40650e+03 2.43040e+04 1.80541e+04 1.97588e+02 3.37934e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58284e+04 -2.49502e+03 -2.58936e+05 6.10032e+02 -1.44651e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47387e+04 -8.99122e+04 1.32382e+06 2.92993e+02 1.95939e+02 Constr. rmsd 3.05073e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 37140999 vol min/aver 0.345! load imb.: force 8.2% pme mesh/force 1.092 Step Time 37141000 74282.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50158e+03 2.44622e+04 1.77967e+04 1.68682e+02 3.39826e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61036e+04 -2.02330e+03 -2.59530e+05 6.25476e+02 -1.44497e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51327e+04 -8.93647e+04 1.32390e+06 2.95102e+02 -2.36341e+02 Constr. rmsd 3.02695e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 37141999 vol min/aver 0.350! load imb.: force 10.4% pme mesh/force 1.138 Step Time 37142000 74284.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56625e+03 2.44475e+04 1.79443e+04 2.06309e+02 3.38513e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59204e+04 -2.21318e+03 -2.59574e+05 6.07072e+02 -1.44711e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49814e+04 -8.97292e+04 1.32398e+06 2.94292e+02 -3.77978e+02 Constr. rmsd 2.92916e-06 DD step 37142999 vol min/aver 0.308 load imb.: force 11.4% pme mesh/force 1.114 Step Time 37143000 74286.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44036e+03 2.42243e+04 1.79081e+04 1.97158e+02 3.38296e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59846e+04 -2.28116e+03 -2.59183e+05 5.96780e+02 -1.44730e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60699e+04 -8.86599e+04 1.32394e+06 3.00118e+02 5.72180e+01 Constr. rmsd 2.99939e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 37143999 vol min/aver 0.325! load imb.: force 12.6% pme mesh/force 1.097 Step Time 37144000 74288.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57848e+03 2.42332e+04 1.80127e+04 1.88682e+02 3.41112e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60953e+04 -2.48203e+03 -2.58617e+05 5.70741e+02 -1.44009e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59428e+04 -8.80662e+04 1.32399e+06 2.99438e+02 -2.63873e+02 Constr. rmsd 3.04341e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37144999 vol min/aver 0.339! load imb.: force 10.4% pme mesh/force 1.098 Step Time 37145000 74290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63213e+03 2.42758e+04 1.80951e+04 1.99997e+02 3.51108e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58264e+04 -2.57636e+03 -2.58395e+05 6.26133e+02 -1.43805e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56472e+04 -8.81579e+04 1.32396e+06 2.97856e+02 -4.12526e+02 Constr. rmsd 3.01551e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37145999 vol min/aver 0.337! load imb.: force 14.7% pme mesh/force 1.078 Step Time 37146000 74292.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67086e+03 2.44177e+04 1.80241e+04 1.70717e+02 3.53552e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58501e+04 -2.38231e+03 -2.58002e+05 6.03943e+02 -1.43112e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47961e+04 -8.83157e+04 1.32406e+06 2.93300e+02 -1.58791e+02 Constr. rmsd 2.87255e-06 DD step 37146999 vol min/aver 0.329 load imb.: force 10.7% pme mesh/force 1.105 Step Time 37147000 74294.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46145e+03 2.39631e+04 1.81008e+04 1.76577e+02 3.52790e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60281e+04 -2.87171e+03 -2.58697e+05 6.55505e+02 -1.44655e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49206e+04 -8.97344e+04 1.32404e+06 2.93967e+02 2.53481e+02 Constr. rmsd 2.84154e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 37147999 vol min/aver 0.323! load imb.: force 10.3% pme mesh/force 1.110 Step Time 37148000 74296.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59734e+03 2.44885e+04 1.79639e+04 1.71869e+02 3.40287e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59324e+04 -2.60268e+03 -2.58696e+05 6.42551e+02 -1.44099e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62614e+04 -8.78380e+04 1.32413e+06 3.01143e+02 -4.58607e+02 Constr. rmsd 3.12006e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 37148999 vol min/aver 0.318! load imb.: force 10.2% pme mesh/force 1.093 Step Time 37149000 74298.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52176e+03 2.41469e+04 1.81372e+04 1.95473e+02 3.53530e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59913e+04 -2.28886e+03 -2.59131e+05 5.94649e+02 -1.44297e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50579e+04 -8.92393e+04 1.32430e+06 2.94701e+02 6.54036e+02 Constr. rmsd 2.99542e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 37149999 vol min/aver 0.334! load imb.: force 8.3% pme mesh/force 1.107 Step Time 37150000 74300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38514e+03 2.41694e+04 1.80815e+04 1.66381e+02 3.49825e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60340e+04 -2.50168e+03 -2.58881e+05 6.38245e+02 -1.44409e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52337e+04 -8.91755e+04 1.32423e+06 2.95643e+02 -8.61279e+01 Constr. rmsd 2.82618e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 37150999 vol min/aver 0.336! load imb.: force 13.5% pme mesh/force 1.057 Step Time 37151000 74302.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46531e+03 2.42799e+04 1.81328e+04 1.87301e+02 3.47954e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58415e+04 -2.44109e+03 -2.59021e+05 6.98094e+02 -1.44377e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53233e+04 -8.90542e+04 1.32425e+06 2.96122e+02 -3.74023e+02 Constr. rmsd 2.99597e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37151999 vol min/aver 0.352! load imb.: force 8.8% pme mesh/force 1.096 Step Time 37152000 74304.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35343e+03 2.42233e+04 1.80028e+04 2.04489e+02 3.43836e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58831e+04 -1.61325e+03 -2.59109e+05 6.54421e+02 -1.43963e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53277e+04 -8.86349e+04 1.32423e+06 2.96146e+02 -2.43896e+02 Constr. rmsd 2.96011e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 37152999 vol min/aver 0.339! load imb.: force 11.6% pme mesh/force 1.097 Step Time 37153000 74306.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60275e+03 2.42498e+04 1.78589e+04 1.70281e+02 3.43436e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62251e+04 -2.20287e+03 -2.59063e+05 6.19358e+02 -1.44105e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56619e+04 -8.84430e+04 1.32421e+06 2.97935e+02 -1.28201e+02 Constr. rmsd 2.97885e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 37153999 vol min/aver 0.345! load imb.: force 10.7% pme mesh/force 1.111 Step Time 37154000 74308.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59251e+03 2.43547e+04 1.80026e+04 1.63732e+02 3.54534e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58142e+04 -1.96026e+03 -2.58491e+05 6.02165e+02 -1.43376e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52697e+04 -8.81066e+04 1.32433e+06 2.95835e+02 7.47899e+01 Constr. rmsd 3.04952e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37154999 vol min/aver 0.343! load imb.: force 12.5% pme mesh/force 1.109 Step Time 37155000 74310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67049e+03 2.41753e+04 1.80348e+04 1.76984e+02 3.44953e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62745e+04 -1.93589e+03 -2.59020e+05 5.96706e+02 -1.43577e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60489e+04 -8.75284e+04 1.32443e+06 3.00006e+02 1.87577e+02 Constr. rmsd 2.90728e-06 DD step 37155999 vol min/aver 0.339 load imb.: force 9.7% pme mesh/force 1.083 Step Time 37156000 74312.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48160e+03 2.43066e+04 1.79823e+04 2.14692e+02 3.47588e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60213e+04 -2.00533e+03 -2.59306e+05 6.22986e+02 -1.44206e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51896e+04 -8.90164e+04 1.32430e+06 2.95407e+02 -6.83650e+00 Constr. rmsd 2.95579e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37156999 vol min/aver 0.331! load imb.: force 13.1% pme mesh/force 1.068 Step Time 37157000 74314.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46122e+03 2.47494e+04 1.80275e+04 2.01682e+02 3.49535e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58406e+04 -2.49645e+03 -2.58329e+05 6.31578e+02 -1.43418e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56120e+04 -8.78062e+04 1.32434e+06 2.97667e+02 1.83403e+01 Constr. rmsd 3.01463e-06 DD step 37157999 vol min/aver 0.329 load imb.: force 11.4% pme mesh/force 1.088 Step Time 37158000 74316.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61614e+03 2.39502e+04 1.78542e+04 1.83663e+02 3.39292e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60295e+04 -2.33294e+03 -2.59675e+05 6.52139e+02 -1.45329e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51132e+04 -9.02160e+04 1.32434e+06 2.94997e+02 -2.12020e+02 Constr. rmsd 3.16848e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37158999 vol min/aver 0.341! load imb.: force 16.0% pme mesh/force 1.036 Step Time 37159000 74318.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62062e+03 2.47408e+04 1.78132e+04 2.11548e+02 3.28120e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58062e+04 -1.88635e+03 -2.59413e+05 5.80110e+02 -1.44246e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47790e+04 -8.94668e+04 1.32451e+06 2.93209e+02 -3.95788e+02 Constr. rmsd 2.88417e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37159999 vol min/aver 0.335! load imb.: force 11.7% pme mesh/force 1.108 Step Time 37160000 74320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39408e+03 2.38804e+04 1.80742e+04 2.05871e+02 3.39396e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59098e+04 -1.92596e+03 -2.59039e+05 5.86258e+02 -1.44521e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56094e+04 -8.89113e+04 1.32441e+06 2.97654e+02 9.82240e+01 Constr. rmsd 3.09910e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37160999 vol min/aver 0.342! load imb.: force 8.2% pme mesh/force 1.107 Step Time 37161000 74322.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52948e+03 2.45382e+04 1.80175e+04 2.01695e+02 3.42677e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59102e+04 -2.14990e+03 -2.58516e+05 5.77442e+02 -1.43465e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49597e+04 -8.85048e+04 1.32457e+06 2.94176e+02 -3.93270e+02 Constr. rmsd 3.07670e-06 DD step 37161999 vol min/aver 0.330 load imb.: force 11.3% pme mesh/force 1.098 Step Time 37162000 74324.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62721e+03 2.41921e+04 1.79526e+04 2.10654e+02 3.53715e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60435e+04 -2.37327e+03 -2.59181e+05 6.26370e+02 -1.44365e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52074e+04 -8.91576e+04 1.32457e+06 2.95502e+02 -1.54203e+02 Constr. rmsd 2.99983e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37162999 vol min/aver 0.346! load imb.: force 9.3% pme mesh/force 1.110 Step Time 37163000 74326.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52950e+03 2.41145e+04 1.79995e+04 2.11784e+02 3.37977e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57246e+04 -2.16026e+03 -2.58731e+05 6.09017e+02 -1.44322e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58677e+04 -8.84546e+04 1.32451e+06 2.99036e+02 -2.88472e+02 Constr. rmsd 2.96493e-06 DD step 37163999 vol min/aver 0.336 load imb.: force 9.8% pme mesh/force 1.087 Step Time 37164000 74328.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38925e+03 2.42327e+04 1.81142e+04 2.16367e+02 3.37431e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58894e+04 -1.95300e+03 -2.58764e+05 6.44250e+02 -1.43857e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51377e+04 -8.87193e+04 1.32464e+06 2.95128e+02 -1.60390e+01 Constr. rmsd 2.93893e-06 DD step 37164999 vol min/aver 0.327 load imb.: force 8.2% pme mesh/force 1.145 Step Time 37165000 74330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55952e+03 2.42404e+04 1.81388e+04 1.67013e+02 3.52196e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57120e+04 -2.44785e+03 -2.58138e+05 6.01992e+02 -1.43644e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59449e+04 -8.76993e+04 1.32462e+06 2.99449e+02 -9.56458e+01 Constr. rmsd 3.07579e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37165999 vol min/aver 0.329! load imb.: force 10.4% pme mesh/force 1.101 Step Time 37166000 74332.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40627e+03 2.42423e+04 1.78506e+04 1.64514e+02 3.42848e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58525e+04 -2.09444e+03 -2.59420e+05 6.10414e+02 -1.44960e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51010e+04 -8.98588e+04 1.32470e+06 2.94932e+02 2.14774e+01 Constr. rmsd 2.99746e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37166999 vol min/aver 0.331! load imb.: force 11.0% pme mesh/force 1.099 Step Time 37167000 74334.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57770e+03 2.43359e+04 1.79689e+04 1.72791e+02 3.47698e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59154e+04 -2.36049e+03 -2.58704e+05 5.81452e+02 -1.44036e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54849e+04 -8.85508e+04 1.32491e+06 2.96987e+02 -5.73313e+01 Constr. rmsd 3.02993e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37167999 vol min/aver 0.343! load imb.: force 13.4% pme mesh/force 1.130 Step Time 37168000 74336.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42224e+03 2.40147e+04 1.79885e+04 2.49671e+02 3.47643e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61215e+04 -2.21262e+03 -2.59551e+05 5.62648e+02 -1.44928e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49909e+04 -8.99367e+04 1.32506e+06 2.94343e+02 -1.16078e+02 Constr. rmsd 2.95741e-06 DD step 37168999 vol min/aver 0.343 load imb.: force 9.0% pme mesh/force 1.081 Step Time 37169000 74338.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50894e+03 2.42107e+04 1.80243e+04 1.90933e+02 3.26512e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57211e+04 -2.51561e+03 -2.58513e+05 6.30354e+02 -1.44477e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57161e+04 -8.87608e+04 1.32494e+06 2.98224e+02 -5.03119e+02 Constr. rmsd 3.01583e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37169999 vol min/aver 0.356! load imb.: force 11.3% pme mesh/force 1.085 Step Time 37170000 74340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35267e+03 2.40627e+04 1.77403e+04 1.72858e+02 3.37032e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61606e+04 -2.66245e+03 -2.59566e+05 6.03834e+02 -1.45765e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42617e+04 -9.15036e+04 1.32498e+06 2.90440e+02 -4.80097e+02 Constr. rmsd 2.98303e-06 DD step 37170999 vol min/aver 0.343 load imb.: force 10.9% pme mesh/force 1.096 Step Time 37171000 74342.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49072e+03 2.42122e+04 1.79805e+04 1.68531e+02 3.41333e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63132e+04 -1.87371e+03 -2.59670e+05 6.15704e+02 -1.44349e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48919e+04 -8.94575e+04 1.32496e+06 2.93813e+02 -2.09939e+02 Constr. rmsd 3.03518e-06 DD step 37171999 vol min/aver 0.346 load imb.: force 11.9% pme mesh/force 1.116 Step Time 37172000 74344.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55061e+03 2.42465e+04 1.79110e+04 2.01157e+02 3.54961e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62338e+04 -2.02339e+03 -2.59771e+05 6.01693e+02 -1.44500e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52090e+04 -8.92909e+04 1.32511e+06 2.95511e+02 2.47396e+02 Constr. rmsd 2.97745e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37172999 vol min/aver 0.339! load imb.: force 13.2% pme mesh/force 1.117 Step Time 37173000 74346.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59330e+03 2.43774e+04 1.81183e+04 1.74145e+02 3.47778e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59406e+04 -2.80228e+03 -2.58086e+05 6.29302e+02 -1.43577e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53852e+04 -8.81918e+04 1.32540e+06 2.96453e+02 4.20915e+02 Constr. rmsd 2.93629e-06 DD step 37173999 vol min/aver 0.346 load imb.: force 11.7% pme mesh/force 1.081 Step Time 37174000 74348.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51576e+03 2.41940e+04 1.79611e+04 1.94155e+02 3.44492e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61575e+04 -2.78001e+03 -2.59224e+05 6.21158e+02 -1.44916e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57992e+04 -8.91165e+04 1.32554e+06 2.98669e+02 -2.19415e+01 Constr. rmsd 3.02294e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37174999 vol min/aver 0.332! load imb.: force 10.7% pme mesh/force 1.109 Step Time 37175000 74350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36873e+03 2.40147e+04 1.81561e+04 1.84549e+02 3.51018e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59798e+04 -2.35019e+03 -2.59242e+05 6.36742e+02 -1.44742e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41121e+04 -9.06296e+04 1.32545e+06 2.89639e+02 7.21228e+02 Constr. rmsd 2.94279e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37175999 vol min/aver 0.343! load imb.: force 10.8% pme mesh/force 1.066 Step Time 37176000 74352.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31953e+03 2.40779e+04 1.77968e+04 1.54380e+02 3.35556e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61141e+04 -2.05319e+03 -2.59771e+05 6.42389e+02 -1.45363e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50729e+04 -9.02902e+04 1.32539e+06 2.94782e+02 -5.31762e+00 Constr. rmsd 3.08419e-06 DD step 37176999 vol min/aver 0.317 load imb.: force 8.5% pme mesh/force 1.123 Step Time 37177000 74354.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41429e+03 2.44707e+04 1.80914e+04 1.94256e+02 3.53144e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62419e+04 -1.67052e+03 -2.59598e+05 5.97244e+02 -1.43727e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46544e+04 -8.90728e+04 1.32547e+06 2.92542e+02 7.77554e+02 Constr. rmsd 2.97440e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37177999 vol min/aver 0.324! load imb.: force 11.5% pme mesh/force 1.099 Step Time 37178000 74356.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29713e+03 2.43973e+04 1.78764e+04 1.78212e+02 3.39408e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62679e+04 -2.36851e+03 -2.59256e+05 6.08300e+02 -1.44605e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52734e+04 -8.93314e+04 1.32531e+06 2.95855e+02 -1.32368e+02 Constr. rmsd 2.98105e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37178999 vol min/aver 0.299! load imb.: force 11.0% pme mesh/force 1.060 Step Time 37179000 74358.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52161e+03 2.44560e+04 1.79689e+04 1.67950e+02 3.38822e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62728e+04 -2.75589e+03 -2.58729e+05 6.02325e+02 -1.44108e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48595e+04 -8.92480e+04 1.32545e+06 2.93639e+02 -2.37466e+02 Constr. rmsd 2.87574e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37179999 vol min/aver 0.324! load imb.: force 9.6% pme mesh/force 1.086 Step Time 37180000 74360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59839e+03 2.38470e+04 1.80076e+04 2.13686e+02 3.45904e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61219e+04 -2.25332e+03 -2.59292e+05 6.18513e+02 -1.44679e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58798e+04 -8.87991e+04 1.32534e+06 2.99101e+02 7.76509e+00 Constr. rmsd 3.07187e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37180999 vol min/aver 0.310! load imb.: force 9.8% pme mesh/force 1.063 Step Time 37181000 74362.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48820e+03 2.39942e+04 1.80981e+04 1.85451e+02 3.44584e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61858e+04 -2.20979e+03 -2.59319e+05 5.88425e+02 -1.44543e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54047e+04 -8.91384e+04 1.32544e+06 2.96558e+02 -5.63920e+02 Constr. rmsd 3.01585e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37181999 vol min/aver 0.323! load imb.: force 8.4% pme mesh/force 1.080 Step Time 37182000 74364.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50414e+03 2.45170e+04 1.79167e+04 2.03693e+02 3.45330e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60268e+04 -1.81872e+03 -2.59362e+05 6.29249e+02 -1.43930e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53417e+04 -8.85885e+04 1.32558e+06 2.96221e+02 6.16688e+01 Constr. rmsd 3.05756e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37182999 vol min/aver 0.340! load imb.: force 9.1% pme mesh/force 1.081 Step Time 37183000 74366.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36076e+03 2.42486e+04 1.81287e+04 1.92229e+02 3.41418e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58736e+04 -2.10065e+03 -2.58827e+05 6.18418e+02 -1.44091e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49598e+04 -8.91311e+04 1.32550e+06 2.94177e+02 3.86250e+02 Constr. rmsd 2.93073e-06 DD step 37183999 vol min/aver 0.342 load imb.: force 9.5% pme mesh/force 1.107 Step Time 37184000 74368.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47568e+03 2.41711e+04 1.79296e+04 1.87690e+02 3.34508e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57982e+04 -2.70194e+03 -2.58362e+05 6.07987e+02 -1.44549e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48812e+04 -8.96675e+04 1.32542e+06 2.93756e+02 -3.51213e+02 Constr. rmsd 2.95470e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37184999 vol min/aver 0.347! load imb.: force 13.2% pme mesh/force 1.120 Step Time 37185000 74370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57531e+03 2.41772e+04 1.79505e+04 1.78061e+02 3.41027e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58377e+04 -1.78055e+03 -2.59273e+05 5.87832e+02 -1.44337e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52845e+04 -8.90525e+04 1.32542e+06 2.95914e+02 -3.37364e+02 Constr. rmsd 2.86685e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37185999 vol min/aver 0.362! load imb.: force 11.0% pme mesh/force 1.101 Step Time 37186000 74372.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54417e+03 2.42196e+04 1.78854e+04 1.75271e+02 3.40304e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57319e+04 -2.35747e+03 -2.58260e+05 6.19746e+02 -1.44038e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54923e+04 -8.85459e+04 1.32537e+06 2.97027e+02 -1.19457e+02 Constr. rmsd 3.16563e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37186999 vol min/aver 0.353! load imb.: force 9.0% pme mesh/force 1.105 Step Time 37187000 74374.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35106e+03 2.43564e+04 1.80286e+04 2.09664e+02 3.46320e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60050e+04 -1.98708e+03 -2.59308e+05 6.29383e+02 -1.44252e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59055e+04 -8.83466e+04 1.32549e+06 2.99239e+02 -1.16774e+01 Constr. rmsd 2.84460e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37187999 vol min/aver 0.362! load imb.: force 11.4% pme mesh/force 1.131 Step Time 37188000 74376.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46214e+03 2.44912e+04 1.79607e+04 1.67805e+02 3.43155e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62125e+04 -2.71129e+03 -2.58147e+05 6.41307e+02 -1.43491e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54128e+04 -8.80780e+04 1.32553e+06 2.96601e+02 -2.84861e+02 Constr. rmsd 3.03049e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37188999 vol min/aver 0.352! load imb.: force 10.9% pme mesh/force 1.116 Step Time 37189000 74378.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39511e+03 2.43461e+04 1.79466e+04 1.83281e+02 3.57093e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59788e+04 -2.51856e+03 -2.57938e+05 6.20629e+02 -1.43415e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60032e+04 -8.74117e+04 1.32554e+06 2.99761e+02 1.24360e+02 Constr. rmsd 2.92519e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37189999 vol min/aver 0.331! load imb.: force 15.1% pme mesh/force 1.075 Step Time 37190000 74380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55313e+03 2.41187e+04 1.79782e+04 1.65371e+02 3.42986e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59576e+04 -2.76626e+03 -2.58097e+05 6.07920e+02 -1.44053e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53077e+04 -8.87449e+04 1.32557e+06 2.96038e+02 3.46590e+01 Constr. rmsd 2.98343e-06 DD step 37190999 vol min/aver 0.354 load imb.: force 9.4% pme mesh/force 1.072 Step Time 37191000 74382.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36002e+03 2.47545e+04 1.78775e+04 2.14523e+02 3.43994e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60631e+04 -2.17735e+03 -2.59090e+05 6.71394e+02 -1.43886e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53388e+04 -8.85473e+04 1.32566e+06 2.96205e+02 6.57857e+01 Constr. rmsd 2.92902e-06 DD step 37191999 vol min/aver 0.338 load imb.: force 16.1% pme mesh/force 1.068 Step Time 37192000 74384.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59595e+03 2.48706e+04 1.79218e+04 1.89435e+02 3.43755e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58797e+04 -1.87615e+03 -2.58974e+05 6.52572e+02 -1.43302e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58140e+04 -8.74881e+04 1.32582e+06 2.98749e+02 1.29202e+02 Constr. rmsd 2.84967e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37192999 vol min/aver 0.332! load imb.: force 11.9% pme mesh/force 1.074 Step Time 37193000 74386.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45400e+03 2.44220e+04 1.77984e+04 1.77574e+02 3.46434e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60292e+04 -2.65513e+03 -2.58147e+05 6.21602e+02 -1.43835e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56107e+04 -8.82239e+04 1.32592e+06 2.97661e+02 -2.32012e+02 Constr. rmsd 3.00075e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37193999 vol min/aver 0.344! load imb.: force 10.0% pme mesh/force 1.069 Step Time 37194000 74388.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56955e+03 2.43036e+04 1.79902e+04 2.01848e+02 3.40075e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59588e+04 -3.65075e+03 -2.56617e+05 6.18896e+02 -1.43224e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60718e+04 -8.71520e+04 1.32601e+06 3.00128e+02 -3.87609e+02 Constr. rmsd 3.08467e-06 DD step 37194999 vol min/aver 0.350 load imb.: force 10.5% pme mesh/force 1.086 Step Time 37195000 74390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48051e+03 2.45820e+04 1.80510e+04 2.15781e+02 3.50875e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61092e+04 -2.00611e+03 -2.58932e+05 6.27139e+02 -1.43364e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60451e+04 -8.73190e+04 1.32597e+06 2.99985e+02 1.49455e+02 Constr. rmsd 3.05857e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37195999 vol min/aver 0.350! load imb.: force 11.3% pme mesh/force 1.143 Step Time 37196000 74392.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53412e+03 2.43217e+04 1.79529e+04 2.06716e+02 3.53012e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63113e+04 -2.10125e+03 -2.58656e+05 6.26562e+02 -1.43274e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59485e+04 -8.73255e+04 1.32594e+06 2.99469e+02 -1.87967e+01 Constr. rmsd 3.07574e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37196999 vol min/aver 0.354! load imb.: force 13.1% pme mesh/force 1.088 Step Time 37197000 74394.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50727e+03 2.46846e+04 1.81119e+04 1.84106e+02 3.49745e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62060e+04 -3.04703e+03 -2.57809e+05 6.39509e+02 -1.43026e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64354e+04 -8.65902e+04 1.32608e+06 3.02074e+02 -3.69426e+02 Constr. rmsd 3.18234e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 37197999 vol min/aver 0.337! load imb.: force 12.6% pme mesh/force 1.077 Step Time 37198000 74396.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45670e+03 2.40930e+04 1.80283e+04 1.83064e+02 3.54711e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62248e+04 -2.07835e+03 -2.59339e+05 6.15088e+02 -1.44270e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50941e+04 -8.91754e+04 1.32615e+06 2.94896e+02 -3.02234e+02 Constr. rmsd 2.92264e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 37198999 vol min/aver 0.337! load imb.: force 10.5% pme mesh/force 1.098 Step Time 37199000 74398.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41346e+03 2.43313e+04 1.80679e+04 1.84295e+02 3.44454e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63139e+04 -1.31144e+03 -2.60353e+05 5.93213e+02 -1.44315e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50096e+04 -8.93058e+04 1.32614e+06 2.94443e+02 4.32256e+01 Constr. rmsd 2.96975e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 37199999 vol min/aver 0.326! load imb.: force 11.6% pme mesh/force 1.087 Step Time 37200000 74400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55400e+03 2.42885e+04 1.78823e+04 1.77525e+02 3.46713e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65503e+04 -3.05219e+03 -2.58161e+05 6.29267e+02 -1.43664e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59017e+04 -8.77627e+04 1.32606e+06 2.99218e+02 -3.12122e+02 Constr. rmsd 3.01853e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 37200999 vol min/aver 0.303! load imb.: force 9.2% pme mesh/force 1.097 Step Time 37201000 74402.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68796e+03 2.44874e+04 1.78965e+04 1.60282e+02 3.40609e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64115e+04 -2.07402e+03 -2.59202e+05 6.79776e+02 -1.43547e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59650e+04 -8.75817e+04 1.32608e+06 2.99557e+02 -1.09546e+02 Constr. rmsd 3.05269e-06 DD step 37201999 vol min/aver 0.308 load imb.: force 12.0% pme mesh/force 1.091 Step Time 37202000 74404.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54733e+03 2.45288e+04 1.79698e+04 1.70894e+02 3.40599e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61966e+04 -2.19299e+03 -2.58446e+05 6.18987e+02 -1.43200e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52670e+04 -8.79331e+04 1.32615e+06 2.95821e+02 -2.86583e+02 Constr. rmsd 2.98470e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 37202999 vol min/aver 0.319! load imb.: force 8.3% pme mesh/force 1.138 Step Time 37203000 74406.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45782e+03 2.44341e+04 1.78337e+04 1.57115e+02 3.38021e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62302e+04 -2.59166e+03 -2.58955e+05 6.61587e+02 -1.44392e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56924e+04 -8.86995e+04 1.32621e+06 2.98098e+02 -6.63136e+02 Constr. rmsd 2.99025e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 37203999 vol min/aver 0.309! load imb.: force 9.5% pme mesh/force 1.083 Step Time 37204000 74408.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51429e+03 2.47375e+04 1.79963e+04 1.85970e+02 3.41064e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61434e+04 -2.57411e+03 -2.59061e+05 6.22675e+02 -1.44025e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58123e+04 -8.82122e+04 1.32642e+06 2.98740e+02 -2.02239e+02 Constr. rmsd 2.98196e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 37204999 vol min/aver 0.314! load imb.: force 11.5% pme mesh/force 1.082 Step Time 37205000 74410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54501e+03 2.41367e+04 1.80938e+04 1.55396e+02 3.54071e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64467e+04 -2.18198e+03 -2.59469e+05 6.41850e+02 -1.44091e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58382e+04 -8.82528e+04 1.32639e+06 2.98878e+02 2.23729e+02 Constr. rmsd 3.11718e-06 DD step 37205999 vol min/aver 0.335 load imb.: force 8.4% pme mesh/force 1.116 Step Time 37206000 74412.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47293e+03 2.40028e+04 1.80731e+04 2.24171e+02 3.43912e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62548e+04 -2.08871e+03 -2.59570e+05 6.07434e+02 -1.44584e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63230e+04 -8.82611e+04 1.32635e+06 3.01473e+02 1.94605e+02 Constr. rmsd 3.01209e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37206999 vol min/aver 0.341! load imb.: force 9.1% pme mesh/force 1.080 Step Time 37207000 74414.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45510e+03 2.43392e+04 1.78505e+04 2.09297e+02 3.30214e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62315e+04 -2.77467e+03 -2.58306e+05 6.31414e+02 -1.44062e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54866e+04 -8.85753e+04 1.32633e+06 2.96996e+02 -5.74824e+02 Constr. rmsd 2.98336e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37207999 vol min/aver 0.350! load imb.: force 11.7% pme mesh/force 1.114 Step Time 37208000 74416.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56080e+03 2.43553e+04 1.78039e+04 1.67361e+02 3.48256e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64640e+04 -1.87867e+03 -2.60031e+05 5.83778e+02 -1.44492e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56192e+04 -8.88728e+04 1.32647e+06 2.97706e+02 -1.10930e+02 Constr. rmsd 2.99819e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37208999 vol min/aver 0.346! load imb.: force 10.9% pme mesh/force 1.058 Step Time 37209000 74418.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63451e+03 2.43534e+04 1.79372e+04 1.78199e+02 3.41226e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61140e+04 -1.88146e+03 -2.60041e+05 6.40574e+02 -1.44653e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50787e+04 -8.95741e+04 1.32647e+06 2.94813e+02 -2.57823e+02 Constr. rmsd 3.00096e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37209999 vol min/aver 0.327! load imb.: force 9.8% pme mesh/force 1.078 Step Time 37210000 74420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64050e+03 2.44757e+04 1.77463e+04 1.79501e+02 3.39320e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65533e+04 -1.87860e+03 -2.60068e+05 6.05794e+02 -1.44352e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59681e+04 -8.83841e+04 1.32662e+06 2.99573e+02 -1.11073e+02 Constr. rmsd 2.95352e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37210999 vol min/aver 0.340! load imb.: force 11.0% pme mesh/force 1.114 Step Time 37211000 74422.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59193e+03 2.47745e+04 1.79696e+04 2.11905e+02 3.39513e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59011e+04 -2.74338e+03 -2.58582e+05 6.15951e+02 -1.43865e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59935e+04 -8.78718e+04 1.32669e+06 2.99710e+02 -1.29953e+02 Constr. rmsd 3.16759e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37211999 vol min/aver 0.346! load imb.: force 9.6% pme mesh/force 1.105 Step Time 37212000 74424.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57931e+03 2.41771e+04 1.80887e+04 1.60794e+02 3.44149e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62981e+04 -2.25643e+03 -2.59303e+05 5.74918e+02 -1.44239e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55953e+04 -8.86437e+04 1.32671e+06 2.97578e+02 -2.98302e+02 Constr. rmsd 2.95154e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37212999 vol min/aver 0.329! load imb.: force 9.5% pme mesh/force 1.075 Step Time 37213000 74426.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36998e+03 2.42411e+04 1.78663e+04 1.65471e+02 3.44790e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63035e+04 -2.50469e+03 -2.59165e+05 6.54972e+02 -1.44621e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60177e+04 -8.86028e+04 1.32675e+06 2.99839e+02 -2.24955e+02 Constr. rmsd 3.06650e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37213999 vol min/aver 0.312! load imb.: force 9.9% pme mesh/force 1.087 Step Time 37214000 74428.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47146e+03 2.42690e+04 1.79834e+04 1.81244e+02 3.45435e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63741e+04 -1.63497e+03 -2.60645e+05 6.09357e+02 -1.44937e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49854e+04 -8.99513e+04 1.32686e+06 2.94314e+02 -1.69868e+01 Constr. rmsd 2.86285e-06 DD step 37214999 vol min/aver 0.340 load imb.: force 11.2% pme mesh/force 1.077 Step Time 37215000 74430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55023e+03 2.39510e+04 1.78394e+04 2.01429e+02 3.51582e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61296e+04 -2.09851e+03 -2.60297e+05 6.40089e+02 -1.45568e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55529e+04 -9.00149e+04 1.32690e+06 2.97351e+02 -5.72751e+01 Constr. rmsd 3.04809e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37215999 vol min/aver 0.349! load imb.: force 8.9% pme mesh/force 1.097 Step Time 37216000 74432.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54905e+03 2.41528e+04 1.77945e+04 1.37755e+02 3.42741e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63882e+04 -2.79987e+03 -2.58935e+05 6.52107e+02 -1.44633e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52601e+04 -8.93730e+04 1.32689e+06 2.95784e+02 -2.06450e+02 Constr. rmsd 3.00130e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37216999 vol min/aver 0.358! load imb.: force 10.0% pme mesh/force 1.079 Step Time 37217000 74434.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42357e+03 2.42357e+04 1.77234e+04 1.41014e+02 3.36439e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61704e+04 -2.48795e+03 -2.58984e+05 6.03815e+02 -1.44809e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53030e+04 -8.95064e+04 1.32682e+06 2.96014e+02 -5.18938e+02 Constr. rmsd 2.98258e-06 DD step 37217999 vol min/aver 0.343 load imb.: force 10.5% pme mesh/force 1.115 Step Time 37218000 74436.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57225e+03 2.43872e+04 1.80111e+04 1.81562e+02 3.48280e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64246e+04 -2.53111e+03 -2.58927e+05 6.22074e+02 -1.43776e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51738e+04 -8.86024e+04 1.32689e+06 2.95322e+02 5.28556e+00 Constr. rmsd 2.99072e-06 DD step 37218999 vol min/aver 0.340 load imb.: force 10.4% pme mesh/force 1.099 Step Time 37219000 74438.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59831e+03 2.41966e+04 1.79854e+04 2.04797e+02 3.48739e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60986e+04 -2.42774e+03 -2.58452e+05 6.35689e+02 -1.43673e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59879e+04 -8.76854e+04 1.32698e+06 2.99679e+02 -1.63098e+02 Constr. rmsd 2.99329e-06 DD step 37219999 vol min/aver 0.328 load imb.: force 8.6% pme mesh/force 1.110 Step Time 37220000 74440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37423e+03 2.41122e+04 1.78919e+04 1.96164e+02 3.37850e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61871e+04 -2.60058e+03 -2.58782e+05 6.06752e+02 -1.44636e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57388e+04 -8.88971e+04 1.32687e+06 2.98346e+02 -2.24620e+02 Constr. rmsd 3.22116e-06 DD step 37220999 vol min/aver 0.326 load imb.: force 7.4% pme mesh/force 1.120 Step Time 37221000 74442.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55589e+03 2.44799e+04 1.80014e+04 1.89474e+02 3.36955e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61379e+04 -2.38878e+03 -2.58909e+05 6.49314e+02 -1.43914e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53427e+04 -8.85712e+04 1.32707e+06 2.96226e+02 -6.79653e+01 Constr. rmsd 3.04435e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37221999 vol min/aver 0.352! load imb.: force 11.8% pme mesh/force 1.069 Step Time 37222000 74444.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30949e+03 2.44126e+04 1.78261e+04 2.15639e+02 3.50590e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62443e+04 -2.65420e+03 -2.58977e+05 5.77009e+02 -1.44540e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54136e+04 -8.91262e+04 1.32709e+06 2.96605e+02 -1.03595e+02 Constr. rmsd 2.95348e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37222999 vol min/aver 0.330! load imb.: force 11.9% pme mesh/force 1.070 Step Time 37223000 74446.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55631e+03 2.43020e+04 1.80592e+04 1.88957e+02 3.43146e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63251e+04 -2.13303e+03 -2.59079e+05 6.06247e+02 -1.43743e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55511e+04 -8.81916e+04 1.32706e+06 2.97342e+02 2.99251e+02 Constr. rmsd 3.05985e-06 DD step 37223999 vol min/aver 0.337 load imb.: force 10.6% pme mesh/force 1.120 Step Time 37224000 74448.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36904e+03 2.45031e+04 1.79433e+04 2.18114e+02 3.46048e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60316e+04 -1.76837e+03 -2.59557e+05 6.34685e+02 -1.44165e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50639e+04 -8.91011e+04 1.32712e+06 2.94734e+02 3.42727e+02 Constr. rmsd 3.02005e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37224999 vol min/aver 0.338! load imb.: force 10.0% pme mesh/force 1.112 Step Time 37225000 74450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41694e+03 2.45900e+04 1.79349e+04 1.83592e+02 3.45864e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62124e+04 -2.16758e+03 -2.59087e+05 6.11250e+02 -1.43847e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56957e+04 -8.81514e+04 1.32706e+06 2.98116e+02 5.14511e+02 Constr. rmsd 3.02157e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37225999 vol min/aver 0.338! load imb.: force 9.0% pme mesh/force 1.124 Step Time 37226000 74452.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49453e+03 2.47536e+04 1.78787e+04 1.75563e+02 3.35709e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61225e+04 -2.34415e+03 -2.58510e+05 5.80158e+02 -1.43492e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61621e+04 -8.73296e+04 1.32706e+06 3.00612e+02 -1.55943e+02 Constr. rmsd 2.91708e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37226999 vol min/aver 0.336! load imb.: force 9.7% pme mesh/force 1.081 Step Time 37227000 74454.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51853e+03 2.42079e+04 1.81093e+04 1.95120e+02 3.51984e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60687e+04 -2.59238e+03 -2.58995e+05 6.07750e+02 -1.44361e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55375e+04 -8.88231e+04 1.32718e+06 2.97269e+02 -1.71792e+02 Constr. rmsd 3.04810e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37227999 vol min/aver 0.329! load imb.: force 10.9% pme mesh/force 1.094 Step Time 37228000 74456.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49682e+03 2.46389e+04 1.81775e+04 2.05438e+02 3.40788e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58467e+04 -1.81813e+03 -2.59293e+05 6.44558e+02 -1.43694e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50874e+04 -8.86065e+04 1.32719e+06 2.94859e+02 -3.23959e+02 Constr. rmsd 3.06482e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 37228999 vol min/aver 0.331! load imb.: force 9.9% pme mesh/force 1.101 Step Time 37229000 74458.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47937e+03 2.41108e+04 1.78730e+04 2.03397e+02 3.38814e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60711e+04 -2.52486e+03 -2.58508e+05 6.29799e+02 -1.44277e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54520e+04 -8.88254e+04 1.32728e+06 2.96811e+02 3.83466e+01 Constr. rmsd 2.98521e-06 DD step 37229999 vol min/aver 0.343 load imb.: force 9.1% pme mesh/force 1.125 Step Time 37230000 74460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.80980e+03 2.42336e+04 1.81761e+04 1.71178e+02 3.50373e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58946e+04 -1.68000e+03 -2.59995e+05 6.03170e+02 -1.44282e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57985e+04 -8.84840e+04 1.32744e+06 2.98666e+02 5.70288e+02 Constr. rmsd 3.00899e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37230999 vol min/aver 0.338! load imb.: force 12.8% pme mesh/force 1.059 Step Time 37231000 74462.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51027e+03 2.47391e+04 1.79422e+04 1.69303e+02 3.33942e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61127e+04 -2.71139e+03 -2.58551e+05 6.20335e+02 -1.43829e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59793e+04 -8.78500e+04 1.32748e+06 2.99633e+02 2.03066e+02 Constr. rmsd 3.01945e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37231999 vol min/aver 0.333! load imb.: force 8.6% pme mesh/force 1.095 Step Time 37232000 74464.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65344e+03 2.42796e+04 1.81332e+04 1.56228e+02 3.36966e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60462e+04 -1.51860e+03 -2.60202e+05 6.19079e+02 -1.44463e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51166e+04 -8.93462e+04 1.32731e+06 2.95016e+02 -4.79344e+02 Constr. rmsd 3.13457e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37232999 vol min/aver 0.328! load imb.: force 8.9% pme mesh/force 1.044 Step Time 37233000 74466.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54517e+03 2.43350e+04 1.77903e+04 1.78335e+02 3.40571e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61379e+04 -1.75110e+03 -2.59538e+05 6.13343e+02 -1.44283e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54669e+04 -8.88163e+04 1.32737e+06 2.96891e+02 2.59908e+02 Constr. rmsd 3.12562e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37233999 vol min/aver 0.327! load imb.: force 10.7% pme mesh/force 1.097 Step Time 37234000 74468.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35577e+03 2.42428e+04 1.78748e+04 1.79008e+02 3.29883e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61268e+04 -2.30733e+03 -2.58700e+05 6.36991e+02 -1.44293e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55580e+04 -8.87346e+04 1.32733e+06 2.97379e+02 4.73647e+01 Constr. rmsd 3.06614e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37234999 vol min/aver 0.322! load imb.: force 9.9% pme mesh/force 1.088 Step Time 37235000 74470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48096e+03 2.44562e+04 1.79898e+04 2.06602e+02 3.42925e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62696e+04 -2.01353e+03 -2.59309e+05 6.36951e+02 -1.43854e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58271e+04 -8.80264e+04 1.32739e+06 2.98819e+02 2.64285e+02 Constr. rmsd 2.91880e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37235999 vol min/aver 0.327! load imb.: force 12.5% pme mesh/force 1.100 Step Time 37236000 74472.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49311e+03 2.44873e+04 1.81022e+04 1.98811e+02 3.62752e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62258e+04 -2.06483e+03 -2.59225e+05 6.40870e+02 -1.43514e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50523e+04 -8.84621e+04 1.32753e+06 2.94671e+02 9.86064e+01 Constr. rmsd 2.96824e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37236999 vol min/aver 0.329! load imb.: force 16.7% pme mesh/force 1.098 Step Time 37237000 74474.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40282e+03 2.43087e+04 1.80855e+04 1.75984e+02 3.47886e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62835e+04 -1.94718e+03 -2.59424e+05 5.74239e+02 -1.44062e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47677e+04 -8.92940e+04 1.32745e+06 2.93148e+02 4.57099e+02 Constr. rmsd 2.85587e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37237999 vol min/aver 0.343! load imb.: force 9.2% pme mesh/force 1.100 Step Time 37238000 74476.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61826e+03 2.42856e+04 1.79986e+04 1.94429e+02 3.39291e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62024e+04 -2.52464e+03 -2.58098e+05 6.31795e+02 -1.43299e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51589e+04 -8.81400e+04 1.32741e+06 2.95242e+02 -1.89101e+02 Constr. rmsd 3.02702e-06 DD step 37238999 vol min/aver 0.334 load imb.: force 11.9% pme mesh/force 1.048 Step Time 37239000 74478.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47206e+03 2.41930e+04 1.81495e+04 1.68219e+02 3.41776e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62166e+04 -1.73327e+03 -2.60285e+05 6.08191e+02 -1.44793e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41725e+04 -9.06202e+04 1.32752e+06 2.89963e+02 -5.23418e+01 Constr. rmsd 2.93832e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37239999 vol min/aver 0.346! load imb.: force 10.5% pme mesh/force 1.119 Step Time 37240000 74480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55828e+03 2.43505e+04 1.81379e+04 2.06333e+02 3.47059e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60337e+04 -1.62696e+03 -2.60863e+05 5.91035e+02 -1.45142e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47635e+04 -9.03785e+04 1.32769e+06 2.93126e+02 2.38472e+01 Constr. rmsd 2.99462e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37240999 vol min/aver 0.333! load imb.: force 9.7% pme mesh/force 1.071 Step Time 37241000 74482.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48830e+03 2.41891e+04 1.80510e+04 1.87253e+02 3.46160e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61928e+04 -1.97448e+03 -2.60207e+05 5.97827e+02 -1.45014e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51678e+04 -8.98460e+04 1.32781e+06 2.95290e+02 1.29821e+02 Constr. rmsd 3.00318e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37241999 vol min/aver 0.335! load imb.: force 10.0% pme mesh/force 1.087 Step Time 37242000 74484.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47415e+03 2.41922e+04 1.78735e+04 1.83240e+02 3.45519e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62137e+04 -2.49065e+03 -2.59265e+05 5.52286e+02 -1.44811e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52962e+04 -8.95150e+04 1.32792e+06 2.95977e+02 3.67384e+02 Constr. rmsd 3.05984e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37242999 vol min/aver 0.344! load imb.: force 11.5% pme mesh/force 1.054 Step Time 37243000 74486.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35630e+03 2.41859e+04 1.77187e+04 1.83516e+02 3.45461e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61449e+04 -2.68729e+03 -2.59153e+05 6.23237e+02 -1.45173e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54617e+04 -8.97118e+04 1.32778e+06 2.96863e+02 1.11673e+02 Constr. rmsd 3.01308e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 37243999 vol min/aver 0.322! load imb.: force 14.1% pme mesh/force 1.055 Step Time 37244000 74488.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36145e+03 2.39354e+04 1.80000e+04 1.89406e+02 3.47673e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62754e+04 -2.17269e+03 -2.59746e+05 6.00117e+02 -1.45080e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.38836e+04 -9.11963e+04 1.32794e+06 2.88416e+02 -2.84246e+02 Constr. rmsd 2.88605e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37244999 vol min/aver 0.357! load imb.: force 9.6% pme mesh/force 1.044 Step Time 37245000 74490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39213e+03 2.44153e+04 1.78939e+04 1.83966e+02 3.27071e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60317e+04 -2.15566e+03 -2.59473e+05 6.25043e+02 -1.44816e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48743e+04 -8.99421e+04 1.32797e+06 2.93719e+02 7.59515e+01 Constr. rmsd 2.92081e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37245999 vol min/aver 0.353! load imb.: force 11.6% pme mesh/force 1.047 Step Time 37246000 74492.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54617e+03 2.42331e+04 1.78514e+04 1.50012e+02 3.53876e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62603e+04 -1.74500e+03 -2.59994e+05 5.97306e+02 -1.44562e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55055e+04 -8.90567e+04 1.32798e+06 2.97097e+02 1.40334e+02 Constr. rmsd 2.96206e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37246999 vol min/aver 0.352! load imb.: force 11.3% pme mesh/force 1.037 Step Time 37247000 74494.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55785e+03 2.42096e+04 1.78180e+04 2.02046e+02 3.31036e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62288e+04 -1.99785e+03 -2.59055e+05 5.78752e+02 -1.44147e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59790e+04 -8.81681e+04 1.32807e+06 2.99632e+02 -2.22744e+02 Constr. rmsd 3.03657e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37247999 vol min/aver 0.342! load imb.: force 9.9% pme mesh/force 1.076 Step Time 37248000 74496.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52242e+03 2.43752e+04 1.77784e+04 1.70362e+02 3.46419e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61252e+04 -2.89083e+03 -2.58788e+05 5.95496e+02 -1.44648e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53016e+04 -8.93460e+04 1.32809e+06 2.96006e+02 -1.01157e+02 Constr. rmsd 3.01914e-06 DD step 37248999 vol min/aver 0.336 load imb.: force 14.0% pme mesh/force 1.097 Step Time 37249000 74498.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61703e+03 2.44371e+04 1.79490e+04 1.53983e+02 3.42485e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60319e+04 -1.66455e+03 -2.59873e+05 5.63835e+02 -1.44360e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50907e+04 -8.92690e+04 1.32814e+06 2.94877e+02 4.11415e+02 Constr. rmsd 3.05967e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37249999 vol min/aver 0.342! load imb.: force 9.9% pme mesh/force 1.090 Step Time 37250000 74500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60011e+03 2.45176e+04 1.80828e+04 2.01122e+02 3.39381e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60717e+04 -2.32015e+03 -2.59231e+05 6.16870e+02 -1.44067e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54612e+04 -8.86062e+04 1.32810e+06 2.96860e+02 -2.10860e+02 Constr. rmsd 2.99891e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37250999 vol min/aver 0.348! load imb.: force 12.6% pme mesh/force 1.023 Step Time 37251000 74502.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37073e+03 2.45070e+04 1.77530e+04 1.65375e+02 3.41341e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63286e+04 -2.10883e+03 -2.59273e+05 5.70699e+02 -1.44273e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53399e+04 -8.89335e+04 1.32820e+06 2.96211e+02 -3.31195e+01 Constr. rmsd 3.15303e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37251999 vol min/aver 0.344! load imb.: force 11.9% pme mesh/force 1.093 Step Time 37252000 74504.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55694e+03 2.43698e+04 1.78504e+04 1.71794e+02 3.40437e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64804e+04 -2.37775e+03 -2.58929e+05 6.01753e+02 -1.43871e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51423e+04 -8.87291e+04 1.32822e+06 2.95153e+02 -2.46750e+02 Constr. rmsd 2.90906e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37252999 vol min/aver 0.353! load imb.: force 10.7% pme mesh/force 1.076 Step Time 37253000 74506.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46921e+03 2.44070e+04 1.80165e+04 2.00622e+02 3.35747e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60895e+04 -1.60450e+03 -2.59928e+05 6.13214e+02 -1.44379e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49301e+04 -8.94485e+04 1.32819e+06 2.94018e+02 1.02020e+02 Constr. rmsd 3.08284e-06 DD step 37253999 vol min/aver 0.339 load imb.: force 8.3% pme mesh/force 1.112 Step Time 37254000 74508.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46208e+03 2.44333e+04 1.79274e+04 1.96126e+02 3.40980e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60648e+04 -2.26673e+03 -2.59034e+05 6.19705e+02 -1.44188e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49716e+04 -8.92161e+04 1.32819e+06 2.94240e+02 -4.14513e+02 Constr. rmsd 2.89497e-06 DD step 37254999 vol min/aver 0.319 load imb.: force 8.8% pme mesh/force 1.098 Step Time 37255000 74510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66194e+03 2.41195e+04 1.79791e+04 1.73428e+02 3.43654e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62599e+04 -1.79125e+03 -2.60070e+05 5.99435e+02 -1.44631e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51973e+04 -8.94338e+04 1.32832e+06 2.95448e+02 -4.52573e+01 Constr. rmsd 2.91129e-06 DD step 37255999 vol min/aver 0.331 load imb.: force 12.2% pme mesh/force 1.077 Step Time 37256000 74512.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49098e+03 2.40482e+04 1.80976e+04 1.52573e+02 3.38641e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60644e+04 -1.75897e+03 -2.59715e+05 6.22935e+02 -1.44611e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49405e+04 -8.96702e+04 1.32833e+06 2.94073e+02 2.54131e+02 Constr. rmsd 3.00460e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37256999 vol min/aver 0.351! load imb.: force 10.7% pme mesh/force 1.079 Step Time 37257000 74514.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43824e+03 2.41876e+04 1.81111e+04 1.52238e+02 3.43344e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60639e+04 -2.69494e+03 -2.59228e+05 5.87955e+02 -1.44949e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50935e+04 -8.98554e+04 1.32836e+06 2.94892e+02 -1.62948e+02 Constr. rmsd 2.88287e-06 DD step 37257999 vol min/aver 0.342 load imb.: force 10.0% pme mesh/force 1.081 Step Time 37258000 74516.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63518e+03 2.40868e+04 1.79123e+04 2.10865e+02 3.39792e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61836e+04 -2.82564e+03 -2.58554e+05 6.22585e+02 -1.44330e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49605e+04 -8.93693e+04 1.32842e+06 2.94180e+02 -6.01291e+01 Constr. rmsd 2.89710e-06 DD step 37258999 vol min/aver 0.324 load imb.: force 8.9% pme mesh/force 1.092 Step Time 37259000 74518.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46148e+03 2.37639e+04 1.78551e+04 2.36409e+02 3.39830e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62255e+04 -2.45301e+03 -2.58792e+05 6.22847e+02 -1.44681e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43728e+04 -9.03082e+04 1.32849e+06 2.91035e+02 -1.75224e+01 Constr. rmsd 2.90816e-06 DD step 37259999 vol min/aver 0.337 load imb.: force 10.2% pme mesh/force 1.081 Step Time 37260000 74520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57709e+03 2.43498e+04 1.80112e+04 1.98006e+02 3.50939e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59935e+04 -2.59185e+03 -2.58616e+05 6.04424e+02 -1.43964e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50350e+04 -8.89293e+04 1.32849e+06 2.94579e+02 -8.05656e+01 Constr. rmsd 2.84982e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37260999 vol min/aver 0.331! load imb.: force 9.9% pme mesh/force 1.065 Step Time 37261000 74522.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36358e+03 2.43535e+04 1.80648e+04 1.51314e+02 3.29581e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57851e+04 -1.55301e+03 -2.59600e+05 5.97297e+02 -1.44541e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46839e+04 -8.98575e+04 1.32856e+06 2.92700e+02 3.12722e+02 Constr. rmsd 2.94749e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37261999 vol min/aver 0.338! load imb.: force 11.5% pme mesh/force 1.078 Step Time 37262000 74524.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53252e+03 2.40348e+04 1.78529e+04 1.59370e+02 3.38255e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60048e+04 -1.75581e+03 -2.60245e+05 5.67321e+02 -1.45467e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52598e+04 -9.02070e+04 1.32857e+06 2.95782e+02 4.94254e+02 Constr. rmsd 2.87946e-06 DD step 37262999 vol min/aver 0.336 load imb.: force 9.8% pme mesh/force 1.079 Step Time 37263000 74526.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40077e+03 2.42060e+04 1.80579e+04 1.93836e+02 3.44961e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59931e+04 -2.32066e+03 -2.59184e+05 5.93940e+02 -1.44610e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50938e+04 -8.95157e+04 1.32859e+06 2.94894e+02 6.09414e+01 Constr. rmsd 3.01227e-06 DD step 37263999 vol min/aver 0.338 load imb.: force 10.1% pme mesh/force 1.095 Step Time 37264000 74528.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42645e+03 2.42823e+04 1.80763e+04 2.04588e+02 3.40903e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60288e+04 -2.47455e+03 -2.58935e+05 6.07114e+02 -1.44375e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47844e+04 -8.95907e+04 1.32860e+06 2.93237e+02 -9.76774e+01 Constr. rmsd 3.08388e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37264999 vol min/aver 0.333! load imb.: force 8.1% pme mesh/force 1.105 Step Time 37265000 74530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61695e+03 2.45991e+04 1.80684e+04 1.96784e+02 3.49506e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59699e+04 -2.07225e+03 -2.58807e+05 5.86695e+02 -1.43346e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56562e+04 -8.76896e+04 1.32875e+06 2.97904e+02 2.14521e+01 Constr. rmsd 3.08902e-06 DD step 37265999 vol min/aver 0.318 load imb.: force 10.1% pme mesh/force 1.066 Step Time 37266000 74532.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60785e+03 2.43879e+04 1.81547e+04 1.89065e+02 3.48234e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60748e+04 -2.55801e+03 -2.58538e+05 5.95822e+02 -1.43603e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55638e+04 -8.80394e+04 1.32864e+06 2.97409e+02 -1.40652e+02 Constr. rmsd 3.13761e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37266999 vol min/aver 0.310! load imb.: force 8.9% pme mesh/force 1.072 Step Time 37267000 74534.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49272e+03 2.40392e+04 1.81793e+04 2.03559e+02 3.42703e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59561e+04 -2.49428e+03 -2.58797e+05 5.80420e+02 -1.44413e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59371e+04 -8.84755e+04 1.32877e+06 2.99407e+02 1.02800e+02 Constr. rmsd 3.05379e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37267999 vol min/aver 0.321! load imb.: force 16.1% pme mesh/force 1.097 Step Time 37268000 74536.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54117e+03 2.45117e+04 1.79975e+04 1.90493e+02 3.46620e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59933e+04 -2.10627e+03 -2.59710e+05 6.44876e+02 -1.44471e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55881e+04 -8.88833e+04 1.32881e+06 2.97540e+02 3.60429e+02 Constr. rmsd 2.87233e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37268999 vol min/aver 0.337! load imb.: force 9.3% pme mesh/force 1.091 Step Time 37269000 74538.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51880e+03 2.43671e+04 1.81516e+04 1.64722e+02 3.44658e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60955e+04 -1.83708e+03 -2.59186e+05 6.27113e+02 -1.43652e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53759e+04 -8.82758e+04 1.32875e+06 2.96404e+02 4.23979e+01 Constr. rmsd 2.99589e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37269999 vol min/aver 0.315! load imb.: force 8.9% pme mesh/force 1.073 Step Time 37270000 74540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59164e+03 2.46039e+04 1.79318e+04 1.55980e+02 3.49181e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60939e+04 -3.13517e+03 -2.57855e+05 6.06383e+02 -1.43515e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59954e+04 -8.75192e+04 1.32870e+06 2.99720e+02 1.12910e+02 Constr. rmsd 3.06866e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37270999 vol min/aver 0.296! load imb.: force 9.2% pme mesh/force 1.043 Step Time 37271000 74542.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61540e+03 2.43688e+04 1.79807e+04 2.00258e+02 3.51542e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61183e+04 -3.02243e+03 -2.57863e+05 6.40360e+02 -1.43447e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50547e+04 -8.83919e+04 1.32868e+06 2.94684e+02 -5.44213e+02 Constr. rmsd 2.98761e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37271999 vol min/aver 0.311! load imb.: force 10.3% pme mesh/force 1.105 Step Time 37272000 74544.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67769e+03 2.44951e+04 1.81177e+04 1.77915e+02 3.43873e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59921e+04 -3.03396e+03 -2.57690e+05 6.30058e+02 -1.43195e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57710e+04 -8.74240e+04 1.32885e+06 2.98519e+02 -4.64691e+02 Constr. rmsd 2.95535e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 37272999 vol min/aver 0.323! load imb.: force 13.8% pme mesh/force 1.039 Step Time 37273000 74546.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47188e+03 2.45356e+04 1.78941e+04 1.97564e+02 3.53529e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58621e+04 -2.06842e+03 -2.59141e+05 5.90712e+02 -1.44123e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52313e+04 -8.88913e+04 1.32891e+06 2.95630e+02 2.46795e+02 Constr. rmsd 2.97734e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37273999 vol min/aver 0.344! load imb.: force 10.8% pme mesh/force 1.052 Step Time 37274000 74548.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57324e+03 2.48273e+04 1.79520e+04 1.86663e+02 3.51364e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58670e+04 -2.38364e+03 -2.59018e+05 6.00690e+02 -1.43881e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53549e+04 -8.85258e+04 1.32891e+06 2.96291e+02 -1.31779e+02 Constr. rmsd 3.00377e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37274999 vol min/aver 0.339! load imb.: force 10.9% pme mesh/force 1.138 Step Time 37275000 74550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50880e+03 2.45619e+04 1.81565e+04 2.22916e+02 3.49588e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60878e+04 -2.66683e+03 -2.58186e+05 6.19694e+02 -1.43200e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51436e+04 -8.80560e+04 1.32891e+06 2.95160e+02 7.40687e+01 Constr. rmsd 3.05031e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37275999 vol min/aver 0.329! load imb.: force 9.3% pme mesh/force 1.122 Step Time 37276000 74552.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39649e+03 2.42371e+04 1.79919e+04 1.90698e+02 3.48796e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59518e+04 -1.99848e+03 -2.59116e+05 6.63974e+02 -1.44195e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53035e+04 -8.88914e+04 1.32889e+06 2.96016e+02 1.53718e+02 Constr. rmsd 3.06306e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37276999 vol min/aver 0.340! load imb.: force 11.2% pme mesh/force 1.084 Step Time 37277000 74554.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60016e+03 2.46526e+04 1.81136e+04 1.63357e+02 3.49820e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62295e+04 -2.25327e+03 -2.59157e+05 6.07778e+02 -1.43545e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53092e+04 -8.82355e+04 1.32900e+06 2.96047e+02 -2.71977e+02 Constr. rmsd 2.95487e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37277999 vol min/aver 0.338! load imb.: force 9.8% pme mesh/force 1.106 Step Time 37278000 74556.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40564e+03 2.47945e+04 1.80432e+04 1.63529e+02 3.33861e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59044e+04 -2.69245e+03 -2.58100e+05 6.18293e+02 -1.43524e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57661e+04 -8.77580e+04 1.32892e+06 2.98492e+02 -5.93811e+02 Constr. rmsd 2.97419e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37278999 vol min/aver 0.339! load imb.: force 8.9% pme mesh/force 1.106 Step Time 37279000 74558.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40166e+03 2.40535e+04 1.79857e+04 1.87827e+02 3.50922e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61833e+04 -1.60778e+03 -2.60019e+05 6.30367e+02 -1.44675e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52527e+04 -8.94224e+04 1.32887e+06 2.95744e+02 2.97588e+02 Constr. rmsd 2.89513e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37279999 vol min/aver 0.321! load imb.: force 10.5% pme mesh/force 1.082 Step Time 37280000 74560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41211e+03 2.42372e+04 1.79564e+04 2.02647e+02 3.50879e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60288e+04 -1.46306e+03 -2.59288e+05 6.43603e+02 -1.43762e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53979e+04 -8.83640e+04 1.32878e+06 2.96522e+02 1.37478e+02 Constr. rmsd 3.09130e-06 DD step 37280999 vol min/aver 0.335 load imb.: force 9.3% pme mesh/force 1.115 Step Time 37281000 74562.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64373e+03 2.40164e+04 1.81372e+04 1.62938e+02 3.47882e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57822e+04 -2.00995e+03 -2.58600e+05 6.09462e+02 -1.43780e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52783e+04 -8.85012e+04 1.32899e+06 2.95881e+02 -6.87899e+02 Constr. rmsd 2.97579e-06 DD step 37281999 vol min/aver 0.325 load imb.: force 13.1% pme mesh/force 1.045 Step Time 37282000 74564.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45050e+03 2.47105e+04 1.80577e+04 1.96428e+02 3.40744e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59690e+04 -1.80055e+03 -2.59098e+05 6.04498e+02 -1.43503e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49191e+04 -8.85836e+04 1.32915e+06 2.93959e+02 -1.11405e+02 Constr. rmsd 3.01149e-06 DD step 37282999 vol min/aver 0.325 load imb.: force 10.5% pme mesh/force 1.123 Step Time 37283000 74566.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49095e+03 2.45699e+04 1.80829e+04 2.53159e+02 3.39934e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58811e+04 -2.21116e+03 -2.58261e+05 6.07692e+02 -1.43187e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61061e+04 -8.70806e+04 1.32908e+06 3.00312e+02 -1.86257e+02 Constr. rmsd 3.14207e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37283999 vol min/aver 0.333! load imb.: force 8.1% pme mesh/force 1.092 Step Time 37284000 74568.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43277e+03 2.41901e+04 1.79676e+04 1.67440e+02 3.49418e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61420e+04 -2.33718e+03 -2.58873e+05 6.07801e+02 -1.44209e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56607e+04 -8.85481e+04 1.32935e+06 2.97928e+02 3.64065e+02 Constr. rmsd 3.22061e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37284999 vol min/aver 0.337! load imb.: force 8.2% pme mesh/force 1.146 Step Time 37285000 74570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48185e+03 2.44470e+04 1.80416e+04 2.08431e+02 3.50264e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59357e+04 -2.28856e+03 -2.59245e+05 6.29313e+02 -1.44288e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44874e+04 -8.98001e+04 1.32941e+06 2.91648e+02 8.58256e+01 Constr. rmsd 2.99482e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37285999 vol min/aver 0.339! load imb.: force 9.6% pme mesh/force 1.090 Step Time 37286000 74572.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46408e+03 2.44203e+04 1.80216e+04 2.32766e+02 3.48368e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59006e+04 -1.87178e+03 -2.59714e+05 6.30469e+02 -1.44432e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50801e+04 -8.93523e+04 1.32939e+06 2.94820e+02 -2.25562e+02 Constr. rmsd 3.05729e-06 DD step 37286999 vol min/aver 0.333 load imb.: force 10.8% pme mesh/force 1.127 Step Time 37287000 74574.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56454e+03 2.45885e+04 1.79271e+04 2.22957e+02 3.43389e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58914e+04 -2.77864e+03 -2.58065e+05 6.25739e+02 -1.43590e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52444e+04 -8.83455e+04 1.32932e+06 2.95700e+02 -1.85213e+02 Constr. rmsd 3.00255e-06 DD step 37287999 vol min/aver 0.320 load imb.: force 9.1% pme mesh/force 1.086 Step Time 37288000 74576.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46511e+03 2.40167e+04 1.78120e+04 1.97180e+02 3.36381e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61785e+04 -2.62981e+03 -2.58859e+05 6.62127e+02 -1.44794e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56607e+04 -8.91330e+04 1.32942e+06 2.97928e+02 -2.54262e+01 Constr. rmsd 2.98577e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37288999 vol min/aver 0.336! load imb.: force 10.5% pme mesh/force 1.081 Step Time 37289000 74578.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58664e+03 2.43753e+04 1.79207e+04 1.70105e+02 3.45499e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60668e+04 -2.06206e+03 -2.59328e+05 5.59985e+02 -1.44256e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45565e+04 -8.96991e+04 1.32954e+06 2.92018e+02 -6.71525e+01 Constr. rmsd 2.90127e-06 DD step 37289999 vol min/aver 0.328 load imb.: force 10.4% pme mesh/force 1.128 Step Time 37290000 74580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41321e+03 2.41376e+04 1.78116e+04 1.86820e+02 3.44339e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56659e+04 -2.47081e+03 -2.58919e+05 6.45722e+02 -1.45086e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49568e+04 -9.01291e+04 1.32958e+06 2.94160e+02 6.43654e+01 Constr. rmsd 3.19683e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37290999 vol min/aver 0.335! load imb.: force 10.9% pme mesh/force 1.111 Step Time 37291000 74582.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62162e+03 2.39657e+04 1.81223e+04 1.74472e+02 3.36629e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58541e+04 -1.83192e+03 -2.59717e+05 6.03931e+02 -1.44841e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47168e+04 -9.01242e+04 1.32975e+06 2.92875e+02 -3.57268e+02 Constr. rmsd 3.00278e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37291999 vol min/aver 0.355! load imb.: force 11.7% pme mesh/force 1.067 Step Time 37292000 74584.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31267e+03 2.40596e+04 1.79746e+04 2.10657e+02 3.53924e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61169e+04 -2.21485e+03 -2.59865e+05 6.19835e+02 -1.45247e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49771e+04 -9.02697e+04 1.32978e+06 2.94269e+02 5.31795e+02 Constr. rmsd 2.91155e-06 DD step 37292999 vol min/aver 0.339 load imb.: force 10.6% pme mesh/force 1.102 Step Time 37293000 74586.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60246e+03 2.43844e+04 1.77254e+04 2.03130e+02 3.43477e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59717e+04 -1.48310e+03 -2.60344e+05 6.05722e+02 -1.44900e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51804e+04 -8.97196e+04 1.32982e+06 2.95357e+02 3.78667e+02 Constr. rmsd 2.98564e-06 DD step 37293999 vol min/aver 0.335 load imb.: force 14.3% pme mesh/force 1.077 Step Time 37294000 74588.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47629e+03 2.41975e+04 1.79759e+04 1.97734e+02 3.46606e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58894e+04 -2.64174e+03 -2.58470e+05 5.97771e+02 -1.44311e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55260e+04 -8.87847e+04 1.32989e+06 2.97207e+02 3.63338e+02 Constr. rmsd 3.02819e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37294999 vol min/aver 0.334! load imb.: force 7.8% pme mesh/force 1.097 Step Time 37295000 74590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37020e+03 2.42376e+04 1.80086e+04 1.52212e+02 3.42437e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59250e+04 -1.81494e+03 -2.59636e+05 5.98972e+02 -1.44734e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51040e+04 -8.96304e+04 1.32997e+06 2.94948e+02 3.50185e+02 Constr. rmsd 2.97566e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37295999 vol min/aver 0.331! load imb.: force 12.2% pme mesh/force 1.060 Step Time 37296000 74592.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40844e+03 2.41976e+04 1.79372e+04 2.34873e+02 3.48303e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61549e+04 -1.92657e+03 -2.59558e+05 5.77031e+02 -1.44491e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57253e+04 -8.87661e+04 1.32995e+06 2.98274e+02 5.43428e+02 Constr. rmsd 3.08022e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37296999 vol min/aver 0.329! load imb.: force 24.5% pme mesh/force 0.974 Step Time 37297000 74594.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38100e+03 2.47449e+04 1.80777e+04 1.83957e+02 3.54384e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60858e+04 -1.85585e+03 -2.59402e+05 6.32639e+02 -1.43608e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48179e+04 -8.87904e+04 1.32984e+06 2.93417e+02 4.97646e+02 Constr. rmsd 3.01302e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37297999 vol min/aver 0.346! load imb.: force 11.9% pme mesh/force 1.102 Step Time 37298000 74596.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49656e+03 2.45080e+04 1.79415e+04 1.43615e+02 3.40206e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59110e+04 -2.25006e+03 -2.58946e+05 6.09697e+02 -1.44183e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50548e+04 -8.91286e+04 1.33002e+06 2.94685e+02 2.57858e+02 Constr. rmsd 2.85827e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37298999 vol min/aver 0.329! load imb.: force 12.5% pme mesh/force 1.093 Step Time 37299000 74598.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63915e+03 2.43893e+04 1.80410e+04 2.06549e+02 3.51249e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61240e+04 -2.56780e+03 -2.58656e+05 6.51518e+02 -1.43660e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56892e+04 -8.79710e+04 1.33005e+06 2.98081e+02 3.42493e+02 Constr. rmsd 3.02264e-06 DD step 37299999 vol min/aver 0.337 load imb.: force 11.2% pme mesh/force 1.084 Step Time 37300000 74600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46586e+03 2.46244e+04 1.79367e+04 1.94488e+02 3.44479e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59840e+04 -2.41523e+03 -2.58587e+05 6.07266e+02 -1.43745e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60123e+04 -8.77327e+04 1.33006e+06 2.99810e+02 -1.95140e+01 Constr. rmsd 3.05847e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37300999 vol min/aver 0.324! load imb.: force 11.1% pme mesh/force 1.071 Step Time 37301000 74602.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63945e+03 2.41343e+04 1.79817e+04 1.63304e+02 3.48528e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61175e+04 -2.15997e+03 -2.59078e+05 6.23891e+02 -1.44093e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53697e+04 -8.87234e+04 1.33015e+06 2.96370e+02 4.79178e+01 Constr. rmsd 2.91089e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37301999 vol min/aver 0.330! load imb.: force 12.1% pme mesh/force 1.107 Step Time 37302000 74604.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48272e+03 2.41954e+04 1.80248e+04 1.76707e+02 3.40206e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58641e+04 -3.10034e+03 -2.58180e+05 5.73250e+02 -1.44561e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55116e+04 -8.90494e+04 1.33003e+06 2.97130e+02 -2.68606e+02 Constr. rmsd 3.01165e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37302999 vol min/aver 0.341! load imb.: force 11.4% pme mesh/force 1.086 Step Time 37303000 74606.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59034e+03 2.44573e+04 1.81347e+04 1.76514e+02 3.44162e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59207e+04 -2.05586e+03 -2.58716e+05 6.29347e+02 -1.43421e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47616e+04 -8.86597e+04 1.33005e+06 2.93116e+02 -9.29415e+01 Constr. rmsd 3.01762e-06 DD step 37303999 vol min/aver 0.341 load imb.: force 10.6% pme mesh/force 1.069 Step Time 37304000 74608.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61545e+03 2.44634e+04 1.79341e+04 1.98128e+02 3.43076e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59815e+04 -1.54992e+03 -2.59483e+05 6.03279e+02 -1.43807e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56200e+04 -8.81866e+04 1.33007e+06 2.97710e+02 4.73982e+02 Constr. rmsd 2.90334e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37304999 vol min/aver 0.316! load imb.: force 8.7% pme mesh/force 1.103 Step Time 37305000 74610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50252e+03 2.42057e+04 1.80134e+04 1.92793e+02 3.51470e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59504e+04 -3.12347e+03 -2.57771e+05 6.09579e+02 -1.43905e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55560e+04 -8.83491e+04 1.33009e+06 2.97368e+02 -1.31433e+02 Constr. rmsd 2.90966e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37305999 vol min/aver 0.337! load imb.: force 9.6% pme mesh/force 1.107 Step Time 37306000 74612.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47855e+03 2.44606e+04 1.81336e+04 1.81291e+02 3.56058e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60689e+04 -1.72592e+03 -2.59483e+05 6.10022e+02 -1.43715e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49332e+04 -8.87817e+04 1.33011e+06 2.94034e+02 -1.50797e+02 Constr. rmsd 3.03719e-06 DD step 37306999 vol min/aver 0.342 load imb.: force 9.2% pme mesh/force 1.129 Step Time 37307000 74614.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39844e+03 2.39822e+04 1.79972e+04 1.71317e+02 3.51580e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60010e+04 -2.15049e+03 -2.59135e+05 6.18028e+02 -1.44601e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46979e+04 -8.99033e+04 1.33013e+06 2.92775e+02 -7.52919e+01 Constr. rmsd 2.96785e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37307999 vol min/aver 0.323! load imb.: force 10.8% pme mesh/force 1.097 Step Time 37308000 74616.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55561e+03 2.42842e+04 1.78518e+04 1.67596e+02 3.50054e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60950e+04 -1.70280e+03 -2.59542e+05 6.15333e+02 -1.44175e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51315e+04 -8.90431e+04 1.33025e+06 2.95096e+02 1.33314e+02 Constr. rmsd 3.16512e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37308999 vol min/aver 0.332! load imb.: force 10.1% pme mesh/force 1.071 Step Time 37309000 74618.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48171e+03 2.43355e+04 1.80073e+04 1.86508e+02 3.44058e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59607e+04 -2.16035e+03 -2.59005e+05 6.03595e+02 -1.44149e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48190e+04 -8.93304e+04 1.33034e+06 2.93423e+02 7.79299e+01 Constr. rmsd 2.89207e-06 DD step 37309999 vol min/aver 0.329 load imb.: force 14.1% pme mesh/force 1.091 Step Time 37310000 74620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45925e+03 2.43248e+04 1.81509e+04 1.77788e+02 3.47095e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60539e+04 -2.42246e+03 -2.59151e+05 6.09767e+02 -1.44326e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53022e+04 -8.90238e+04 1.33041e+06 2.96009e+02 -7.13361e+01 Constr. rmsd 2.99642e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37310999 vol min/aver 0.330! load imb.: force 8.6% pme mesh/force 1.128 Step Time 37311000 74622.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53502e+03 2.42287e+04 1.80674e+04 2.02302e+02 3.45508e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60079e+04 -2.48101e+03 -2.58823e+05 6.04257e+02 -1.44204e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55126e+04 -8.86911e+04 1.33046e+06 2.97135e+02 1.97950e+02 Constr. rmsd 2.99727e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37311999 vol min/aver 0.328! load imb.: force 11.8% pme mesh/force 1.047 Step Time 37312000 74624.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49262e+03 2.45585e+04 1.81635e+04 2.16774e+02 3.45251e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60718e+04 -1.91418e+03 -2.58899e+05 6.14847e+02 -1.43243e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52454e+04 -8.79971e+04 1.33034e+06 2.95705e+02 -1.82131e+02 Constr. rmsd 2.98946e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37312999 vol min/aver 0.333! load imb.: force 11.8% pme mesh/force 1.112 Step Time 37313000 74626.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55668e+03 2.37479e+04 1.80734e+04 1.97113e+02 3.42266e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61293e+04 -1.42116e+03 -2.60001e+05 6.09080e+02 -1.44686e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45634e+04 -9.01227e+04 1.33056e+06 2.92055e+02 6.24531e+01 Constr. rmsd 2.93054e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37313999 vol min/aver 0.345! load imb.: force 9.9% pme mesh/force 1.114 Step Time 37314000 74628.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35033e+03 2.40180e+04 1.79506e+04 2.22503e+02 3.52426e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62093e+04 -2.06164e+03 -2.59756e+05 6.44740e+02 -1.44898e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47436e+04 -9.01541e+04 1.33059e+06 2.93019e+02 5.70523e+02 Constr. rmsd 2.87581e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37314999 vol min/aver 0.343! load imb.: force 11.9% pme mesh/force 1.093 Step Time 37315000 74630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44669e+03 2.40673e+04 1.80691e+04 1.88417e+02 3.35197e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60525e+04 -2.12067e+03 -2.59587e+05 6.17735e+02 -1.44914e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48880e+04 -9.00264e+04 1.33075e+06 2.93792e+02 -2.22074e+02 Constr. rmsd 2.86900e-06 DD step 37315999 vol min/aver 0.358 load imb.: force 8.9% pme mesh/force 1.100 Step Time 37316000 74632.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32654e+03 2.43577e+04 1.78440e+04 1.80119e+02 3.36595e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58855e+04 -1.95324e+03 -2.59434e+05 6.32009e+02 -1.44796e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50518e+04 -8.97438e+04 1.33074e+06 2.94669e+02 4.37678e+02 Constr. rmsd 3.07574e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37316999 vol min/aver 0.360! load imb.: force 9.9% pme mesh/force 1.077 Step Time 37317000 74634.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53131e+03 2.42161e+04 1.80815e+04 1.78571e+02 3.49063e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60268e+04 -2.73106e+03 -2.58007e+05 6.25698e+02 -1.43588e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48381e+04 -8.87496e+04 1.33086e+06 2.93525e+02 2.47138e+02 Constr. rmsd 2.91065e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37317999 vol min/aver 0.348! load imb.: force 9.4% pme mesh/force 1.133 Step Time 37318000 74636.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44060e+03 2.41665e+04 1.80734e+04 2.27148e+02 3.40849e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62104e+04 -2.36678e+03 -2.59037e+05 6.21544e+02 -1.44256e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51453e+04 -8.91105e+04 1.33073e+06 2.95169e+02 2.08230e+01 Constr. rmsd 2.95816e-06 DD step 37318999 vol min/aver 0.333 load imb.: force 14.1% pme mesh/force 1.111 Step Time 37319000 74638.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51432e+03 2.42447e+04 1.81174e+04 1.99836e+02 3.46576e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59429e+04 -2.15989e+03 -2.58728e+05 6.22958e+02 -1.43780e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50399e+04 -8.87400e+04 1.33075e+06 2.94605e+02 4.71209e+02 Constr. rmsd 3.04337e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37319999 vol min/aver 0.352! load imb.: force 10.6% pme mesh/force 1.068 Step Time 37320000 74640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51692e+03 2.41810e+04 1.80589e+04 1.80870e+02 3.38775e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58935e+04 -2.33971e+03 -2.58732e+05 5.57444e+02 -1.44295e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58952e+04 -8.84003e+04 1.33072e+06 2.99183e+02 -1.41593e+02 Constr. rmsd 3.07963e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37320999 vol min/aver 0.346! load imb.: force 13.0% pme mesh/force 1.114 Step Time 37321000 74642.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33761e+03 2.43230e+04 1.81537e+04 1.48281e+02 3.47784e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64598e+04 -2.27127e+03 -2.59000e+05 5.95772e+02 -1.43775e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49833e+04 -8.87916e+04 1.33073e+06 2.94302e+02 1.45513e+02 Constr. rmsd 3.01645e-06 DD step 37321999 vol min/aver 0.358 load imb.: force 9.6% pme mesh/force 1.105 Step Time 37322000 74644.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38025e+03 2.45046e+04 1.81456e+04 1.85336e+02 3.40199e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58306e+04 -2.02270e+03 -2.59012e+05 6.11235e+02 -1.43975e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51730e+04 -8.88018e+04 1.33077e+06 2.95317e+02 4.79580e+01 Constr. rmsd 2.92775e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37322999 vol min/aver 0.345! load imb.: force 10.8% pme mesh/force 1.121 Step Time 37323000 74646.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72221e+03 2.40120e+04 1.78874e+04 1.59924e+02 3.39350e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60894e+04 -1.84641e+03 -2.59384e+05 6.29065e+02 -1.44337e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57152e+04 -8.86220e+04 1.33077e+06 2.98220e+02 1.22182e+02 Constr. rmsd 3.12076e-06 DD step 37323999 vol min/aver 0.329 load imb.: force 13.3% pme mesh/force 1.070 Step Time 37324000 74648.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48231e+03 2.42701e+04 1.81634e+04 2.13926e+02 3.44949e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59120e+04 -1.91835e+03 -2.58907e+05 6.09068e+02 -1.43725e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51518e+04 -8.85736e+04 1.33084e+06 2.95204e+02 -3.63825e+02 Constr. rmsd 2.97800e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37324999 vol min/aver 0.341! load imb.: force 11.2% pme mesh/force 1.092 Step Time 37325000 74650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48609e+03 2.41783e+04 1.80399e+04 2.02255e+02 3.49238e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59004e+04 -2.30594e+03 -2.59007e+05 6.04477e+02 -1.44409e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58389e+04 -8.85700e+04 1.33100e+06 2.98882e+02 2.20688e+02 Constr. rmsd 3.03503e-06 DD step 37325999 vol min/aver 0.344 load imb.: force 13.4% pme mesh/force 1.076 Step Time 37326000 74652.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45652e+03 2.45946e+04 1.80628e+04 2.11273e+02 3.46081e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61656e+04 -2.42444e+03 -2.59196e+05 5.96232e+02 -1.44073e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58116e+04 -8.82614e+04 1.33109e+06 2.98736e+02 1.82396e+02 Constr. rmsd 3.05268e-06 DD step 37326999 vol min/aver 0.344 load imb.: force 10.1% pme mesh/force 1.071 Step Time 37327000 74654.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42041e+03 2.41757e+04 1.81181e+04 1.58031e+02 3.44758e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58356e+04 -2.91877e+03 -2.58037e+05 6.25447e+02 -1.44175e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55761e+04 -8.85986e+04 1.33113e+06 2.97475e+02 -1.97546e+02 Constr. rmsd 3.02254e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37327999 vol min/aver 0.349! load imb.: force 12.9% pme mesh/force 1.068 Step Time 37328000 74656.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47842e+03 2.45899e+04 1.79269e+04 1.92245e+02 3.31322e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60196e+04 -2.19124e+03 -2.59198e+05 6.10027e+02 -1.44259e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58092e+04 -8.84498e+04 1.33120e+06 2.98723e+02 7.19242e+01 Constr. rmsd 3.08739e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37328999 vol min/aver 0.344! load imb.: force 11.4% pme mesh/force 1.083 Step Time 37329000 74658.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40549e+03 2.45231e+04 1.80322e+04 1.94611e+02 3.48481e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62401e+04 -2.30142e+03 -2.59012e+05 6.12137e+02 -1.43821e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60398e+04 -8.77810e+04 1.33126e+06 2.99957e+02 -6.28630e+01 Constr. rmsd 3.10871e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37329999 vol min/aver 0.351! load imb.: force 13.7% pme mesh/force 1.112 Step Time 37330000 74660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39956e+03 2.46254e+04 1.81892e+04 2.03647e+02 3.50427e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58425e+04 -2.23450e+03 -2.58905e+05 6.38237e+02 -1.43737e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52069e+04 -8.85300e+04 1.33138e+06 2.95499e+02 7.11182e+02 Constr. rmsd 3.11177e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37330999 vol min/aver 0.316! load imb.: force 9.8% pme mesh/force 1.104 Step Time 37331000 74662.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62256e+03 2.45771e+04 1.81434e+04 2.09203e+02 3.45531e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60710e+04 -2.76668e+03 -2.58552e+05 6.16097e+02 -1.43624e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51860e+04 -8.84376e+04 1.33139e+06 2.95387e+02 -2.36464e+02 Constr. rmsd 2.99825e-06 DD step 37331999 vol min/aver 0.342 load imb.: force 13.2% pme mesh/force 1.094 Step Time 37332000 74664.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46149e+03 2.42901e+04 1.80547e+04 1.78673e+02 3.42943e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60388e+04 -1.83485e+03 -2.60024e+05 6.03785e+02 -1.44801e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53621e+04 -8.94392e+04 1.33142e+06 2.96330e+02 1.02989e+02 Constr. rmsd 2.93080e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37332999 vol min/aver 0.354! load imb.: force 9.3% pme mesh/force 1.117 Step Time 37333000 74666.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52985e+03 2.47577e+04 1.79888e+04 1.77969e+02 3.44471e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59347e+04 -3.09295e+03 -2.58113e+05 5.77344e+02 -1.43795e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53413e+04 -8.84535e+04 1.33138e+06 2.96219e+02 -4.84424e+02 Constr. rmsd 2.93248e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37333999 vol min/aver 0.334! load imb.: force 9.6% pme mesh/force 1.101 Step Time 37334000 74668.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48233e+03 2.45704e+04 1.83139e+04 1.72031e+02 3.42207e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56838e+04 -2.34160e+03 -2.58641e+05 6.04797e+02 -1.43733e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58006e+04 -8.79328e+04 1.33122e+06 2.98677e+02 -1.53281e+02 Constr. rmsd 3.07627e-06 DD step 37334999 vol min/aver 0.337 load imb.: force 10.1% pme mesh/force 1.087 Step Time 37335000 74670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47153e+03 2.44157e+04 1.81023e+04 1.85474e+02 3.43104e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57833e+04 -2.03687e+03 -2.59210e+05 6.22966e+02 -1.44234e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53999e+04 -8.88341e+04 1.33133e+06 2.96532e+02 -1.27407e+02 Constr. rmsd 2.98921e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 37335999 vol min/aver 0.354! load imb.: force 10.0% pme mesh/force 1.107 Step Time 37336000 74672.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54647e+03 2.43557e+04 1.79897e+04 1.86011e+02 3.40558e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57629e+04 -2.19200e+03 -2.58791e+05 5.84870e+02 -1.44152e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58373e+04 -8.83146e+04 1.33126e+06 2.98874e+02 3.62441e+01 Constr. rmsd 2.99252e-06 DD step 37336999 vol min/aver 0.352 load imb.: force 11.3% pme mesh/force 1.089 Step Time 37337000 74674.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38892e+03 2.47026e+04 1.79509e+04 2.02612e+02 3.29238e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55944e+04 -2.67813e+03 -2.57924e+05 6.17090e+02 -1.43853e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50717e+04 -8.87810e+04 1.33127e+06 2.94776e+02 -3.76233e+02 Constr. rmsd 3.00465e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37337999 vol min/aver 0.322! load imb.: force 8.8% pme mesh/force 1.084 Step Time 37338000 74676.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40283e+03 2.46601e+04 1.80245e+04 2.25390e+02 3.35285e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56716e+04 -2.23356e+03 -2.58033e+05 6.08402e+02 -1.43321e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49296e+04 -8.83917e+04 1.33130e+06 2.94015e+02 -3.35623e+02 Constr. rmsd 3.06180e-06 DD step 37338999 vol min/aver 0.321 load imb.: force 8.7% pme mesh/force 1.098 Step Time 37339000 74678.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50585e+03 2.40995e+04 1.79855e+04 2.04307e+02 3.56334e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58051e+04 -2.43944e+03 -2.58291e+05 5.88115e+02 -1.43979e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55107e+04 -8.84679e+04 1.33147e+06 2.97125e+02 2.78173e+02 Constr. rmsd 3.01623e-06 DD step 37339999 vol min/aver 0.342 load imb.: force 10.0% pme mesh/force 1.092 Step Time 37340000 74680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50439e+03 2.39030e+04 1.80633e+04 1.81791e+02 3.45411e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60063e+04 -1.54505e+03 -2.59963e+05 6.04469e+02 -1.44790e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53689e+04 -8.94214e+04 1.33150e+06 2.96366e+02 1.77346e+02 Constr. rmsd 3.10362e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37340999 vol min/aver 0.333! load imb.: force 14.3% pme mesh/force 1.060 Step Time 37341000 74682.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33717e+03 2.43194e+04 1.81449e+04 1.68701e+02 3.64950e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59891e+04 -2.54617e+03 -2.59052e+05 5.98128e+02 -1.44391e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56091e+04 -8.87824e+04 1.33158e+06 2.97652e+02 -9.12201e+01 Constr. rmsd 2.93199e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37341999 vol min/aver 0.343! load imb.: force 10.3% pme mesh/force 1.083 Step Time 37342000 74684.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45715e+03 2.46616e+04 1.81811e+04 1.27392e+02 3.42641e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56983e+04 -2.34250e+03 -2.58419e+05 6.48401e+02 -1.43561e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53712e+04 -8.81901e+04 1.33159e+06 2.96379e+02 2.03832e+02 Constr. rmsd 2.92130e-06 DD step 37342999 vol min/aver 0.331 load imb.: force 9.2% pme mesh/force 1.082 Step Time 37343000 74686.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40826e+03 2.44948e+04 1.80185e+04 1.70359e+02 3.44814e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56979e+04 -2.86229e+03 -2.58114e+05 6.13196e+02 -1.44125e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49480e+04 -8.91773e+04 1.33156e+06 2.94114e+02 2.49508e+02 Constr. rmsd 2.95948e-06 DD step 37343999 vol min/aver 0.335 load imb.: force 10.1% pme mesh/force 1.064 Step Time 37344000 74688.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37548e+03 2.38634e+04 1.81720e+04 1.98329e+02 3.39963e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56748e+04 -2.97511e+03 -2.58028e+05 6.60583e+02 -1.44659e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57707e+04 -8.88883e+04 1.33159e+06 2.98517e+02 -2.58047e+02 Constr. rmsd 2.93321e-06 DD step 37344999 vol min/aver 0.347 load imb.: force 8.3% pme mesh/force 1.092 Step Time 37345000 74690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54055e+03 2.44278e+04 1.80257e+04 2.21719e+02 3.39058e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57644e+04 -2.44418e+03 -2.58483e+05 6.34955e+02 -1.43921e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57749e+04 -8.81463e+04 1.33178e+06 2.98539e+02 -2.33337e+02 Constr. rmsd 3.04565e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37345999 vol min/aver 0.344! load imb.: force 13.6% pme mesh/force 1.104 Step Time 37346000 74692.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43524e+03 2.44125e+04 1.79728e+04 1.78837e+02 3.46185e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56676e+04 -1.68043e+03 -2.59170e+05 6.24081e+02 -1.44097e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55299e+04 -8.85672e+04 1.33169e+06 2.97228e+02 -8.12839e+01 Constr. rmsd 3.09586e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37346999 vol min/aver 0.342! load imb.: force 9.9% pme mesh/force 1.078 Step Time 37347000 74694.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41172e+03 2.44028e+04 1.80067e+04 2.03187e+02 3.58557e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58037e+04 -1.92823e+03 -2.58881e+05 6.02898e+02 -1.43793e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55139e+04 -8.82790e+04 1.33151e+06 2.97142e+02 -1.90227e+02 Constr. rmsd 2.96626e-06 DD step 37347999 vol min/aver 0.343 load imb.: force 9.5% pme mesh/force 1.086 Step Time 37348000 74696.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36542e+03 2.45277e+04 1.80586e+04 1.65053e+02 3.51968e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57517e+04 -1.73006e+03 -2.59237e+05 6.55356e+02 -1.43923e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52730e+04 -8.86505e+04 1.33160e+06 2.95853e+02 6.05058e+02 Constr. rmsd 2.93030e-06 DD step 37348999 vol min/aver 0.328 load imb.: force 9.2% pme mesh/force 1.104 Step Time 37349000 74698.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41655e+03 2.39269e+04 1.79605e+04 1.68094e+02 3.44336e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55331e+04 -2.41599e+03 -2.58651e+05 6.10151e+02 -1.45008e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53976e+04 -8.96104e+04 1.33184e+06 2.96520e+02 1.01373e+02 Constr. rmsd 2.99744e-06 DD step 37349999 vol min/aver 0.324 load imb.: force 9.2% pme mesh/force 1.117 Step Time 37350000 74700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58917e+03 2.41810e+04 1.78431e+04 1.93783e+02 3.48758e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57562e+04 -1.89293e+03 -2.59669e+05 5.86161e+02 -1.44925e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52478e+04 -8.96770e+04 1.33190e+06 2.95718e+02 -1.16774e+02 Constr. rmsd 2.88246e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 37350999 vol min/aver 0.308! load imb.: force 12.6% pme mesh/force 1.052 Step Time 37351000 74702.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54673e+03 2.43243e+04 1.78963e+04 1.71843e+02 3.52670e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58687e+04 -2.76533e+03 -2.58125e+05 6.27083e+02 -1.43928e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53547e+04 -8.85738e+04 1.33200e+06 2.96290e+02 -8.47353e+01 Constr. rmsd 2.86195e-06 DD step 37351999 vol min/aver 0.332 load imb.: force 10.3% pme mesh/force 1.084 Step Time 37352000 74704.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59625e+03 2.46085e+04 1.79082e+04 1.79036e+02 3.36886e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57431e+04 -2.32150e+03 -2.58876e+05 6.43950e+02 -1.44150e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55211e+04 -8.86284e+04 1.33209e+06 2.97181e+02 3.14946e+02 Constr. rmsd 3.02033e-06 DD step 37352999 vol min/aver 0.328 load imb.: force 9.9% pme mesh/force 1.120 Step Time 37353000 74706.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43376e+03 2.43084e+04 1.78519e+04 1.39896e+02 3.46414e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58346e+04 -1.78917e+03 -2.59603e+05 6.31383e+02 -1.44728e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50576e+04 -8.96709e+04 1.33205e+06 2.94700e+02 1.30197e+02 Constr. rmsd 3.04874e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37353999 vol min/aver 0.324! load imb.: force 12.3% pme mesh/force 1.080 Step Time 37354000 74708.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46485e+03 2.44800e+04 1.81248e+04 1.74720e+02 3.50348e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57971e+04 -2.84279e+03 -2.58770e+05 5.86526e+02 -1.44482e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49474e+04 -8.95344e+04 1.33217e+06 2.94110e+02 -9.88137e+01 Constr. rmsd 3.05931e-06 DD step 37354999 vol min/aver 0.314 load imb.: force 11.4% pme mesh/force 1.097 Step Time 37355000 74710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25711e+03 2.40161e+04 1.80228e+04 1.80853e+02 3.44825e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58323e+04 -2.44852e+03 -2.59174e+05 5.90582e+02 -1.45274e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48867e+04 -9.03878e+04 1.33207e+06 2.93785e+02 -1.09687e+02 Constr. rmsd 2.84710e-06 DD step 37355999 vol min/aver 0.314 load imb.: force 9.7% pme mesh/force 1.069 Step Time 37356000 74712.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62689e+03 2.45390e+04 1.79632e+04 1.89770e+02 3.53876e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58798e+04 -2.72296e+03 -2.58405e+05 6.00332e+02 -1.43790e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56895e+04 -8.81002e+04 1.33209e+06 2.98082e+02 -2.11835e+01 Constr. rmsd 3.15905e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37356999 vol min/aver 0.333! load imb.: force 9.9% pme mesh/force 1.074 Step Time 37357000 74714.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49978e+03 2.42129e+04 1.79153e+04 2.08189e+02 3.43348e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55713e+04 -1.67126e+03 -2.59113e+05 6.27193e+02 -1.44316e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50755e+04 -8.92409e+04 1.33220e+06 2.94796e+02 7.03485e+01 Constr. rmsd 2.96439e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37357999 vol min/aver 0.311! load imb.: force 9.3% pme mesh/force 1.045 Step Time 37358000 74716.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45715e+03 2.38538e+04 1.79354e+04 2.26684e+02 3.35660e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57159e+04 -2.26536e+03 -2.59281e+05 5.93499e+02 -1.45407e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54602e+04 -8.99470e+04 1.33217e+06 2.96855e+02 -1.49690e+02 Constr. rmsd 2.92208e-06 DD step 37358999 vol min/aver 0.303 load imb.: force 8.9% pme mesh/force 1.120 Step Time 37359000 74718.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42529e+03 2.39736e+04 1.80821e+04 2.09209e+02 3.37213e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58310e+04 -2.07876e+03 -2.59536e+05 6.15967e+02 -1.45106e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55167e+04 -8.95889e+04 1.33226e+06 2.97157e+02 -2.13583e+02 Constr. rmsd 2.94822e-06 DD step 37359999 vol min/aver 0.280 load imb.: force 12.0% pme mesh/force 1.102 Step Time 37360000 74720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49361e+03 2.44060e+04 1.80346e+04 1.47517e+02 3.39805e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56389e+04 -2.20734e+03 -2.58992e+05 6.05770e+02 -1.44475e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59084e+04 -8.85664e+04 1.33232e+06 2.99254e+02 -4.84368e+02 Constr. rmsd 3.07716e-06 DD step 37360999 vol min/aver 0.309 load imb.: force 10.1% pme mesh/force 1.113 Step Time 37361000 74722.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56655e+03 2.44197e+04 1.79434e+04 2.21756e+02 3.45503e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60028e+04 -2.35699e+03 -2.58843e+05 6.33145e+02 -1.43958e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57437e+04 -8.82144e+04 1.33226e+06 2.98372e+02 -3.65049e+02 Constr. rmsd 3.11946e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37361999 vol min/aver 0.321! load imb.: force 8.6% pme mesh/force 1.133 Step Time 37362000 74724.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65538e+03 2.43876e+04 1.79961e+04 1.94463e+02 3.37600e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58172e+04 -2.57591e+03 -2.57849e+05 6.31454e+02 -1.43367e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60124e+04 -8.73542e+04 1.33228e+06 2.99811e+02 -4.89075e+02 Constr. rmsd 3.12305e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37362999 vol min/aver 0.309! load imb.: force 9.0% pme mesh/force 1.091 Step Time 37363000 74726.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50063e+03 2.40124e+04 1.79208e+04 1.97041e+02 3.50149e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58538e+04 -2.79029e+03 -2.58655e+05 6.14336e+02 -1.44845e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47672e+04 -9.00775e+04 1.33230e+06 2.93145e+02 -1.90473e+02 Constr. rmsd 3.16897e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37363999 vol min/aver 0.290! load imb.: force 9.3% pme mesh/force 1.072 Step Time 37364000 74728.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43822e+03 2.39087e+04 1.79767e+04 1.84183e+02 3.61178e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59481e+04 -2.21188e+03 -2.59121e+05 6.06997e+02 -1.44658e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56222e+04 -8.90362e+04 1.33241e+06 2.97722e+02 3.40153e+02 Constr. rmsd 3.00860e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37364999 vol min/aver 0.307! load imb.: force 11.3% pme mesh/force 1.085 Step Time 37365000 74730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57796e+03 2.45711e+04 1.82095e+04 1.95475e+02 3.49407e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58288e+04 -2.64928e+03 -2.58842e+05 6.05360e+02 -1.44009e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53841e+04 -8.86246e+04 1.33263e+06 2.96448e+02 -2.42981e+00 Constr. rmsd 3.00619e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37365999 vol min/aver 0.334! load imb.: force 14.9% pme mesh/force 1.027 Step Time 37366000 74732.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48536e+03 2.43637e+04 1.80596e+04 1.83747e+02 3.47899e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57370e+04 -1.84044e+03 -2.59432e+05 6.34680e+02 -1.44330e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55859e+04 -8.87438e+04 1.33256e+06 2.97528e+02 2.66787e+02 Constr. rmsd 3.10768e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37366999 vol min/aver 0.334! load imb.: force 13.9% pme mesh/force 1.096 Step Time 37367000 74734.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46403e+03 2.41453e+04 1.83981e+04 1.82617e+02 3.40394e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56991e+04 -2.41076e+03 -2.59092e+05 6.79645e+02 -1.44530e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51810e+04 -8.93490e+04 1.33266e+06 2.95361e+02 -4.15025e+02 Constr. rmsd 3.04369e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37367999 vol min/aver 0.343! load imb.: force 12.5% pme mesh/force 1.137 Step Time 37368000 74736.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55775e+03 2.40929e+04 1.80374e+04 1.95522e+02 3.36886e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57497e+04 -1.74465e+03 -2.59510e+05 6.67028e+02 -1.44586e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61018e+04 -8.84839e+04 1.33267e+06 3.00289e+02 -3.16073e+01 Constr. rmsd 3.05956e-06 DD step 37368999 vol min/aver 0.339 load imb.: force 11.9% pme mesh/force 1.129 Step Time 37369000 74738.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49353e+03 2.40452e+04 1.80472e+04 2.15177e+02 3.43546e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58696e+04 -2.23208e+03 -2.59198e+05 6.23182e+02 -1.44701e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54962e+04 -8.92049e+04 1.33269e+06 2.97048e+02 -4.71460e+01 Constr. rmsd 2.89548e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37369999 vol min/aver 0.331! load imb.: force 10.1% pme mesh/force 1.098 Step Time 37370000 74740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58131e+03 2.40183e+04 1.82230e+04 1.85414e+02 3.47225e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60168e+04 -1.93186e+03 -2.59427e+05 6.36516e+02 -1.44225e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50823e+04 -8.91430e+04 1.33271e+06 2.94832e+02 -1.26993e+01 Constr. rmsd 2.93332e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37370999 vol min/aver 0.329! load imb.: force 13.5% pme mesh/force 1.041 Step Time 37371000 74742.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47710e+03 2.42172e+04 1.80216e+04 1.94897e+02 3.52034e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57876e+04 -1.80969e+03 -2.59491e+05 6.09322e+02 -1.44472e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53288e+04 -8.91434e+04 1.33268e+06 2.96151e+02 1.88805e+02 Constr. rmsd 3.03529e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37371999 vol min/aver 0.329! load imb.: force 10.4% pme mesh/force 1.093 Step Time 37372000 74744.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60589e+03 2.41811e+04 1.80663e+04 1.93292e+02 3.64334e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58785e+04 -2.02449e+03 -2.59382e+05 6.79273e+02 -1.44159e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52059e+04 -8.89529e+04 1.33265e+06 2.95494e+02 1.72272e+02 Constr. rmsd 3.08302e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37372999 vol min/aver 0.328! load imb.: force 9.6% pme mesh/force 1.104 Step Time 37373000 74746.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44811e+03 2.46365e+04 1.82149e+04 1.64376e+02 3.50749e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56502e+04 -2.33236e+03 -2.58113e+05 6.47681e+02 -1.43176e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48361e+04 -8.83400e+04 1.33267e+06 2.93514e+02 -2.26457e+02 Constr. rmsd 3.12478e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37373999 vol min/aver 0.354! load imb.: force 9.4% pme mesh/force 1.114 Step Time 37374000 74748.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36393e+03 2.46356e+04 1.79748e+04 1.63366e+02 3.44369e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57692e+04 -1.79944e+03 -2.59124e+05 6.07102e+02 -1.43965e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63419e+04 -8.76235e+04 1.33260e+06 3.01574e+02 2.40095e+02 Constr. rmsd 3.02436e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37374999 vol min/aver 0.338! load imb.: force 11.5% pme mesh/force 1.100 Step Time 37375000 74750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68170e+03 2.44919e+04 1.80083e+04 2.02708e+02 3.50537e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57049e+04 -2.47895e+03 -2.57038e+05 6.36107e+02 -1.42286e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60156e+04 -8.62699e+04 1.33256e+06 2.99828e+02 -1.25982e+02 Constr. rmsd 3.10955e-06 DD step 37375999 vol min/aver 0.323 load imb.: force 10.0% pme mesh/force 1.115 Step Time 37376000 74752.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49099e+03 2.47710e+04 1.81563e+04 1.73125e+02 3.36850e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53524e+04 -1.89949e+03 -2.57949e+05 6.29092e+02 -1.42907e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52432e+04 -8.76641e+04 1.33265e+06 2.95694e+02 -7.26110e+01 Constr. rmsd 3.01783e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37376999 vol min/aver 0.338! load imb.: force 13.6% pme mesh/force 1.051 Step Time 37377000 74754.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32946e+03 2.40336e+04 1.80749e+04 1.66381e+02 3.48681e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57797e+04 -2.21558e+03 -2.59151e+05 5.97652e+02 -1.44898e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61480e+04 -8.87500e+04 1.33265e+06 3.00537e+02 -9.31816e+01 Constr. rmsd 3.00622e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37377999 vol min/aver 0.348! load imb.: force 8.0% pme mesh/force 1.100 Step Time 37378000 74756.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47645e+03 2.42038e+04 1.79155e+04 2.34562e+02 3.41351e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57900e+04 -3.22631e+03 -2.57079e+05 5.86687e+02 -1.43684e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61255e+04 -8.75588e+04 1.33277e+06 3.00416e+02 -4.84287e+02 Constr. rmsd 3.10960e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37378999 vol min/aver 0.339! load imb.: force 9.4% pme mesh/force 1.082 Step Time 37379000 74758.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36123e+03 2.43846e+04 1.79450e+04 2.10942e+02 3.46798e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57456e+04 -2.54476e+03 -2.57741e+05 5.93716e+02 -1.43577e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53194e+04 -8.82573e+04 1.33277e+06 2.96101e+02 -3.01269e+02 Constr. rmsd 3.04509e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37379999 vol min/aver 0.335! load imb.: force 9.6% pme mesh/force 1.118 Step Time 37380000 74760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46850e+03 2.46407e+04 1.81142e+04 1.85591e+02 3.49332e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54816e+04 -2.37845e+03 -2.58352e+05 5.87004e+02 -1.43760e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56177e+04 -8.81421e+04 1.33292e+06 2.97698e+02 -1.76830e+02 Constr. rmsd 2.98441e-06 DD step 37380999 vol min/aver 0.337 load imb.: force 12.6% pme mesh/force 1.087 Step Time 37381000 74762.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48279e+03 2.41350e+04 1.79410e+04 1.84536e+02 3.38776e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54530e+04 -1.91229e+03 -2.58724e+05 6.06740e+02 -1.44445e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52032e+04 -8.92420e+04 1.33298e+06 2.95480e+02 2.02723e+02 Constr. rmsd 2.95638e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37381999 vol min/aver 0.338! load imb.: force 12.5% pme mesh/force 1.084 Step Time 37382000 74764.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32637e+03 2.44329e+04 1.81728e+04 2.04749e+02 3.38408e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57669e+04 -1.46590e+03 -2.59493e+05 5.99616e+02 -1.44071e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55053e+04 -8.85659e+04 1.33307e+06 2.97096e+02 -1.06489e+02 Constr. rmsd 3.04514e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37382999 vol min/aver 0.337! load imb.: force 10.6% pme mesh/force 1.093 Step Time 37383000 74766.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52012e+03 2.42061e+04 1.79487e+04 2.19011e+02 3.45211e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58472e+04 -2.48821e+03 -2.58284e+05 6.06756e+02 -1.43972e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54296e+04 -8.85421e+04 1.33319e+06 2.96691e+02 -5.43419e+01 Constr. rmsd 3.03073e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37383999 vol min/aver 0.351! load imb.: force 14.4% pme mesh/force 1.100 Step Time 37384000 74768.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44662e+03 2.41632e+04 1.80508e+04 1.67256e+02 3.41289e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58931e+04 -2.59273e+03 -2.58528e+05 6.28634e+02 -1.44358e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54819e+04 -8.88764e+04 1.33308e+06 2.96971e+02 -9.33843e+01 Constr. rmsd 2.98794e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37384999 vol min/aver 0.359! load imb.: force 11.1% pme mesh/force 1.082 Step Time 37385000 74770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43777e+03 2.43176e+04 1.80024e+04 1.95371e+02 3.45549e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60460e+04 -2.70630e+03 -2.58445e+05 5.61474e+02 -1.44135e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51112e+04 -8.90238e+04 1.33318e+06 2.94987e+02 1.19230e+00 Constr. rmsd 2.86392e-06 DD step 37385999 vol min/aver 0.321 load imb.: force 13.3% pme mesh/force 1.144 Step Time 37386000 74772.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62869e+03 2.44882e+04 1.79577e+04 1.87850e+02 3.44507e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57388e+04 -2.51976e+03 -2.58021e+05 6.09865e+02 -1.43485e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53102e+04 -8.81744e+04 1.33325e+06 2.96052e+02 -1.07296e+02 Constr. rmsd 3.04388e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37386999 vol min/aver 0.335! load imb.: force 12.5% pme mesh/force 1.111 Step Time 37387000 74774.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51925e+03 2.42608e+04 1.79091e+04 2.17559e+02 3.50134e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59393e+04 -2.89937e+03 -2.58354e+05 5.49063e+02 -1.44357e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54391e+04 -8.89179e+04 1.33336e+06 2.96742e+02 1.97220e+02 Constr. rmsd 2.95749e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37387999 vol min/aver 0.342! load imb.: force 9.8% pme mesh/force 1.095 Step Time 37388000 74776.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49231e+03 2.45442e+04 1.80065e+04 1.79942e+02 3.46886e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54615e+04 -2.25254e+03 -2.58823e+05 5.72829e+02 -1.44349e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58950e+04 -8.84542e+04 1.33339e+06 2.99182e+02 -2.01115e+02 Constr. rmsd 3.11258e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37388999 vol min/aver 0.344! load imb.: force 10.7% pme mesh/force 1.075 Step Time 37389000 74778.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39933e+03 2.39720e+04 1.80892e+04 2.03636e+02 3.51207e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56213e+04 -2.19923e+03 -2.58871e+05 5.85212e+02 -1.44688e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47289e+04 -8.99588e+04 1.33334e+06 2.92940e+02 -2.50327e+02 Constr. rmsd 2.87475e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37389999 vol min/aver 0.348! load imb.: force 10.7% pme mesh/force 1.094 Step Time 37390000 74780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59772e+03 2.42917e+04 1.78599e+04 1.70319e+02 3.43792e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57835e+04 -2.04867e+03 -2.58921e+05 5.55550e+02 -1.44273e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51520e+04 -8.91209e+04 1.33334e+06 2.95205e+02 5.24789e+02 Constr. rmsd 3.01733e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37390999 vol min/aver 0.354! load imb.: force 11.6% pme mesh/force 1.121 Step Time 37391000 74782.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46048e+03 2.39788e+04 1.80563e+04 1.91256e+02 3.54167e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59975e+04 -2.36325e+03 -2.59007e+05 5.95606e+02 -1.44549e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49835e+04 -8.95653e+04 1.33340e+06 2.94303e+02 -3.71154e+01 Constr. rmsd 3.08131e-06 DD step 37391999 vol min/aver 0.347 load imb.: force 9.3% pme mesh/force 1.120 Step Time 37392000 74784.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40957e+03 2.44058e+04 1.78572e+04 1.54615e+02 3.41846e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57377e+04 -2.10647e+03 -2.58863e+05 6.11622e+02 -1.44374e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47884e+04 -8.95857e+04 1.33346e+06 2.93259e+02 3.19013e+02 Constr. rmsd 2.90627e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37392999 vol min/aver 0.354! load imb.: force 8.5% pme mesh/force 1.115 Step Time 37393000 74786.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59327e+03 2.43251e+04 1.78246e+04 2.13173e+02 3.42766e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56756e+04 -3.39998e+03 -2.57728e+05 5.71655e+02 -1.44496e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56813e+04 -8.88152e+04 1.33367e+06 2.98038e+02 -4.95769e+01 Constr. rmsd 2.97972e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 37393999 vol min/aver 0.347! load imb.: force 9.7% pme mesh/force 1.129 Step Time 37394000 74788.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52926e+03 2.48884e+04 1.80922e+04 1.78228e+02 3.36490e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56073e+04 -2.59571e+03 -2.57851e+05 6.25814e+02 -1.43161e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54406e+04 -8.77203e+04 1.33357e+06 2.96750e+02 7.26400e+01 Constr. rmsd 2.97606e-06 DD step 37394999 vol min/aver 0.334 load imb.: force 9.1% pme mesh/force 1.107 Step Time 37395000 74790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44258e+03 2.44396e+04 1.79638e+04 2.16547e+02 3.41994e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56919e+04 -2.69040e+03 -2.57804e+05 5.94871e+02 -1.43725e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58148e+04 -8.79102e+04 1.33353e+06 2.98753e+02 -3.83761e+02 Constr. rmsd 3.04760e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37395999 vol min/aver 0.338! load imb.: force 11.9% pme mesh/force 1.116 Step Time 37396000 74792.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.77969e+03 2.43248e+04 1.81485e+04 1.71823e+02 3.53152e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56492e+04 -3.40501e+03 -2.56859e+05 6.35233e+02 -1.43023e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55288e+04 -8.74943e+04 1.33368e+06 2.97222e+02 -3.81606e+02 Constr. rmsd 3.00966e-06 DD step 37396999 vol min/aver 0.346 load imb.: force 11.7% pme mesh/force 1.137 Step Time 37397000 74794.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54635e+03 2.39517e+04 1.78223e+04 2.12316e+02 3.37961e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57305e+04 -2.21319e+03 -2.58860e+05 5.70244e+02 -1.44860e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56429e+04 -8.92169e+04 1.33381e+06 2.97833e+02 1.84877e+02 Constr. rmsd 2.93691e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37397999 vol min/aver 0.343! load imb.: force 11.2% pme mesh/force 1.077 Step Time 37398000 74796.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54567e+03 2.46577e+04 1.79438e+04 2.16716e+02 3.45165e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53829e+04 -2.44929e+03 -2.58797e+05 6.23053e+02 -1.44425e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50561e+04 -8.93689e+04 1.33384e+06 2.94692e+02 3.21684e+02 Constr. rmsd 2.90544e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37398999 vol min/aver 0.338! load imb.: force 14.5% pme mesh/force 1.081 Step Time 37399000 74798.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61908e+03 2.41080e+04 1.79269e+04 1.79337e+02 3.50157e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59131e+04 -2.49931e+03 -2.58930e+05 6.14630e+02 -1.44566e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52084e+04 -8.93580e+04 1.33383e+06 2.95507e+02 2.54308e+02 Constr. rmsd 2.99337e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37399999 vol min/aver 0.333! load imb.: force 10.6% pme mesh/force 1.124 Step Time 37400000 74800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42368e+03 2.42876e+04 1.78507e+04 2.06501e+02 3.41730e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58817e+04 -2.28057e+03 -2.59071e+05 6.08498e+02 -1.44675e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56228e+04 -8.90524e+04 1.33390e+06 2.97725e+02 -4.27434e+02 Constr. rmsd 2.92455e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37400999 vol min/aver 0.325! load imb.: force 13.7% pme mesh/force 1.083 Step Time 37401000 74802.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24674e+03 2.44114e+04 1.81307e+04 1.80604e+02 3.55670e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57416e+04 -2.66971e+03 -2.58724e+05 6.10188e+02 -1.44515e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51007e+04 -8.94146e+04 1.33407e+06 2.94931e+02 1.35737e+02 Constr. rmsd 2.99559e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37401999 vol min/aver 0.327! load imb.: force 9.4% pme mesh/force 1.108 Step Time 37402000 74804.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58445e+03 2.45743e+04 1.82088e+04 1.74349e+02 3.55740e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59900e+04 -2.21376e+03 -2.59673e+05 5.82571e+02 -1.44215e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55000e+04 -8.87153e+04 1.33426e+06 2.97068e+02 3.17775e+02 Constr. rmsd 3.10518e-06 DD step 37402999 vol min/aver 0.339 load imb.: force 8.9% pme mesh/force 1.135 Step Time 37403000 74806.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54135e+03 2.39795e+04 1.80993e+04 2.28677e+02 3.48173e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57375e+04 -1.41275e+03 -2.59299e+05 6.08693e+02 -1.44035e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56646e+04 -8.83706e+04 1.33395e+06 2.97949e+02 4.07461e+02 Constr. rmsd 3.13970e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37403999 vol min/aver 0.347! load imb.: force 11.7% pme mesh/force 1.124 Step Time 37404000 74808.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31740e+03 2.47238e+04 1.79509e+04 1.79879e+02 3.45768e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58280e+04 -2.65275e+03 -2.58660e+05 6.38546e+02 -1.44216e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52997e+04 -8.89168e+04 1.33396e+06 2.95996e+02 2.19607e+02 Constr. rmsd 3.00855e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37404999 vol min/aver 0.336! load imb.: force 13.7% pme mesh/force 1.076 Step Time 37405000 74810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45023e+03 2.40321e+04 1.81511e+04 2.01447e+02 3.51982e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56772e+04 -1.92505e+03 -2.59772e+05 5.74357e+02 -1.45091e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51577e+04 -8.99333e+04 1.33400e+06 2.95236e+02 5.61461e+02 Constr. rmsd 3.05764e-06 DD step 37405999 vol min/aver 0.340 load imb.: force 12.6% pme mesh/force 1.072 Step Time 37406000 74812.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42819e+03 2.41469e+04 1.79227e+04 1.97406e+02 3.45636e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59691e+04 -3.18808e+03 -2.58319e+05 6.18135e+02 -1.44768e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49776e+04 -8.97908e+04 1.33409e+06 2.94272e+02 -4.01096e+02 Constr. rmsd 2.95645e-06 DD step 37406999 vol min/aver 0.332 load imb.: force 8.9% pme mesh/force 1.092 Step Time 37407000 74814.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62600e+03 2.41766e+04 1.80013e+04 1.83456e+02 3.44925e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58435e+04 -2.26935e+03 -2.59306e+05 6.02803e+02 -1.44692e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54353e+04 -8.92569e+04 1.33412e+06 2.96721e+02 -9.77511e+01 Constr. rmsd 2.94369e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37407999 vol min/aver 0.328! load imb.: force 9.4% pme mesh/force 1.102 Step Time 37408000 74816.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30594e+03 2.42917e+04 1.78528e+04 2.03522e+02 3.48112e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59433e+04 -2.50083e+03 -2.58911e+05 6.07787e+02 -1.44726e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48752e+04 -8.98503e+04 1.33417e+06 2.93724e+02 -2.02550e+02 Constr. rmsd 3.01790e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37408999 vol min/aver 0.347! load imb.: force 11.3% pme mesh/force 1.076 Step Time 37409000 74818.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51381e+03 2.45801e+04 1.78909e+04 2.19443e+02 3.50264e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58031e+04 -2.66161e+03 -2.58481e+05 5.72005e+02 -1.44061e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56992e+04 -8.83614e+04 1.33427e+06 2.98134e+02 -4.85661e+01 Constr. rmsd 3.05096e-06 DD step 37409999 vol min/aver 0.330 load imb.: force 11.8% pme mesh/force 1.102 Step Time 37410000 74820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48398e+03 2.41681e+04 1.79354e+04 1.97803e+02 3.46753e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57175e+04 -2.05402e+03 -2.59631e+05 6.32509e+02 -1.45082e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56945e+04 -8.93879e+04 1.33425e+06 2.98109e+02 5.24083e+02 Constr. rmsd 2.96518e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37410999 vol min/aver 0.347! load imb.: force 8.5% pme mesh/force 1.141 Step Time 37411000 74822.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42231e+03 2.43271e+04 1.81278e+04 2.00076e+02 3.45531e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55803e+04 -2.01160e+03 -2.59548e+05 6.40045e+02 -1.44807e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50099e+04 -8.97968e+04 1.33439e+06 2.94444e+02 5.35075e+02 Constr. rmsd 3.02249e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37411999 vol min/aver 0.347! load imb.: force 9.4% pme mesh/force 1.075 Step Time 37412000 74824.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52817e+03 2.42529e+04 1.79182e+04 2.22947e+02 3.39415e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57451e+04 -2.46910e+03 -2.59169e+05 6.05363e+02 -1.44972e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46903e+04 -9.02813e+04 1.33458e+06 2.92734e+02 1.44546e+02 Constr. rmsd 3.05692e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37412999 vol min/aver 0.342! load imb.: force 11.8% pme mesh/force 1.084 Step Time 37413000 74826.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41147e+03 2.41888e+04 1.79133e+04 1.71070e+02 3.46787e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58052e+04 -2.22728e+03 -2.59245e+05 6.19921e+02 -1.44895e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52813e+04 -8.96138e+04 1.33450e+06 2.95897e+02 4.08105e+02 Constr. rmsd 2.88499e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37413999 vol min/aver 0.323! load imb.: force 14.9% pme mesh/force 1.097 Step Time 37414000 74828.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50673e+03 2.40815e+04 1.79564e+04 2.12079e+02 3.39955e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57714e+04 -2.77559e+03 -2.58748e+05 5.97275e+02 -1.44998e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54551e+04 -8.95434e+04 1.33460e+06 2.96828e+02 9.79887e+01 Constr. rmsd 3.01258e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37414999 vol min/aver 0.333! load imb.: force 10.4% pme mesh/force 1.126 Step Time 37415000 74830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53038e+03 2.41278e+04 1.79949e+04 1.80050e+02 3.43353e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58245e+04 -2.76360e+03 -2.58529e+05 6.08471e+02 -1.44593e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53384e+04 -8.92547e+04 1.33455e+06 2.96203e+02 -1.27691e+02 Constr. rmsd 2.92876e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37415999 vol min/aver 0.333! load imb.: force 11.3% pme mesh/force 1.047 Step Time 37416000 74832.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64627e+03 2.43296e+04 1.79522e+04 1.91498e+02 3.47703e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57779e+04 -2.52605e+03 -2.58808e+05 6.12586e+02 -1.44347e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51191e+04 -8.92277e+04 1.33466e+06 2.95029e+02 -1.81407e+02 Constr. rmsd 2.99356e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37416999 vol min/aver 0.331! load imb.: force 10.9% pme mesh/force 1.063 Step Time 37417000 74834.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46176e+03 2.42942e+04 1.79545e+04 1.92082e+02 3.46914e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57284e+04 -2.65028e+03 -2.59077e+05 6.22316e+02 -1.45005e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44318e+04 -9.05729e+04 1.33477e+06 2.91350e+02 -1.07545e+02 Constr. rmsd 3.04212e-06 DD step 37417999 vol min/aver 0.314 load imb.: force 8.6% pme mesh/force 1.106 Step Time 37418000 74836.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42789e+03 2.42545e+04 1.79579e+04 1.39643e+02 3.40252e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57129e+04 -2.87768e+03 -2.58493e+05 6.20730e+02 -1.44855e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45068e+04 -9.03481e+04 1.33482e+06 2.91752e+02 -1.36642e+01 Constr. rmsd 2.97994e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37418999 vol min/aver 0.321! load imb.: force 9.4% pme mesh/force 1.152 Step Time 37419000 74838.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52954e+03 2.46292e+04 1.78940e+04 2.06001e+02 3.34382e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58615e+04 -2.77676e+03 -2.58651e+05 6.03529e+02 -1.44360e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50191e+04 -8.93413e+04 1.33489e+06 2.94494e+02 -1.53954e+02 Constr. rmsd 2.88898e-06 DD step 37419999 vol min/aver 0.331 load imb.: force 9.4% pme mesh/force 1.120 Step Time 37420000 74840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62991e+03 2.44306e+04 1.78783e+04 1.56565e+02 3.45170e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58713e+04 -3.05266e+03 -2.57964e+05 6.11346e+02 -1.43987e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53358e+04 -8.86508e+04 1.33494e+06 2.96189e+02 2.03737e+01 Constr. rmsd 3.02726e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37420999 vol min/aver 0.336! load imb.: force 10.4% pme mesh/force 1.092 Step Time 37421000 74842.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61515e+03 2.45738e+04 1.80991e+04 2.18799e+02 3.43349e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56307e+04 -3.50807e+03 -2.57307e+05 5.78897e+02 -1.43665e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55781e+04 -8.80870e+04 1.33492e+06 2.97486e+02 -1.87193e+02 Constr. rmsd 3.02353e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37421999 vol min/aver 0.318! load imb.: force 9.7% pme mesh/force 1.078 Step Time 37422000 74844.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62658e+03 2.44968e+04 1.78173e+04 1.72033e+02 3.38447e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55855e+04 -2.53342e+03 -2.58426e+05 6.23901e+02 -1.44253e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53281e+04 -8.89248e+04 1.33487e+06 2.96148e+02 1.14763e+02 Constr. rmsd 2.94713e-06 DD step 37422999 vol min/aver 0.323 load imb.: force 9.8% pme mesh/force 1.117 Step Time 37423000 74846.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62576e+03 2.43768e+04 1.80420e+04 1.53299e+02 3.53619e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60455e+04 -2.58675e+03 -2.58392e+05 5.99328e+02 -1.43600e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56928e+04 -8.79073e+04 1.33501e+06 2.98100e+02 1.89422e+01 Constr. rmsd 2.82007e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37423999 vol min/aver 0.325! load imb.: force 8.3% pme mesh/force 1.101 Step Time 37424000 74848.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45331e+03 2.44999e+04 1.78769e+04 1.90460e+02 3.42046e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57933e+04 -2.08813e+03 -2.58272e+05 6.03311e+02 -1.43522e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53799e+04 -8.81423e+04 1.33492e+06 2.96425e+02 2.09710e+02 Constr. rmsd 2.95567e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37424999 vol min/aver 0.329! load imb.: force 10.2% pme mesh/force 1.077 Step Time 37425000 74850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22129e+03 2.44917e+04 1.80358e+04 2.16546e+02 3.57944e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56259e+04 -1.88214e+03 -2.58229e+05 5.84900e+02 -1.43355e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49709e+04 -8.83843e+04 1.33479e+06 2.94236e+02 5.86100e+02 Constr. rmsd 3.08495e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37425999 vol min/aver 0.322! load imb.: force 9.9% pme mesh/force 1.116 Step Time 37426000 74852.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38589e+03 2.47269e+04 1.79084e+04 2.42212e+02 3.38896e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57025e+04 -1.35942e+03 -2.59592e+05 6.01936e+02 -1.43995e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52731e+04 -8.87217e+04 1.33482e+06 2.95854e+02 6.06522e+01 Constr. rmsd 2.98198e-06 DD step 37426999 vol min/aver 0.322 load imb.: force 12.7% pme mesh/force 1.104 Step Time 37427000 74854.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59097e+03 2.37929e+04 1.78111e+04 1.56785e+02 3.36371e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57694e+04 -2.10603e+03 -2.59122e+05 6.20093e+02 -1.45123e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53127e+04 -8.98102e+04 1.33474e+06 2.96065e+02 2.09830e+02 Constr. rmsd 2.92758e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37427999 vol min/aver 0.336! load imb.: force 8.5% pme mesh/force 1.144 Step Time 37428000 74856.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67769e+03 2.39232e+04 1.79761e+04 1.78166e+02 3.36984e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58333e+04 -3.16215e+03 -2.57849e+05 5.76591e+02 -1.44476e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53102e+04 -8.91660e+04 1.33485e+06 2.96052e+02 -4.77123e+02 Constr. rmsd 2.88608e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37428999 vol min/aver 0.347! load imb.: force 8.7% pme mesh/force 1.091 Step Time 37429000 74858.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53782e+03 2.39788e+04 1.78872e+04 2.07688e+02 3.56303e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58723e+04 -2.31479e+03 -2.58463e+05 6.24883e+02 -1.44106e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58075e+04 -8.82990e+04 1.33490e+06 2.98714e+02 2.57951e+02 Constr. rmsd 2.98309e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37429999 vol min/aver 0.329! load imb.: force 9.3% pme mesh/force 1.133 Step Time 37430000 74860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.76050e+03 2.39639e+04 1.81281e+04 1.85772e+02 3.36352e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58155e+04 -1.88450e+03 -2.59127e+05 6.24382e+02 -1.44170e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55206e+04 -8.86495e+04 1.33491e+06 2.97178e+02 -3.73482e+02 Constr. rmsd 2.93168e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37430999 vol min/aver 0.328! load imb.: force 12.6% pme mesh/force 1.061 Step Time 37431000 74862.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42535e+03 2.44334e+04 1.80342e+04 2.17014e+02 3.43805e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60179e+04 -2.65864e+03 -2.58273e+05 6.48018e+02 -1.43718e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54695e+04 -8.82480e+04 1.33503e+06 2.96905e+02 7.71471e+01 Constr. rmsd 3.08241e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37431999 vol min/aver 0.313! load imb.: force 13.8% pme mesh/force 1.094 Step Time 37432000 74864.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51504e+03 2.42164e+04 1.79957e+04 1.80582e+02 3.44239e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60288e+04 -2.27148e+03 -2.59677e+05 6.34460e+02 -1.44935e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50293e+04 -8.99057e+04 1.33515e+06 2.94548e+02 2.49170e+02 Constr. rmsd 2.92035e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37432999 vol min/aver 0.314! load imb.: force 12.1% pme mesh/force 1.039 Step Time 37433000 74866.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.73359e+03 2.42288e+04 1.80569e+04 2.01085e+02 3.44168e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60079e+04 -2.11491e+03 -2.59125e+05 6.11664e+02 -1.43958e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54301e+04 -8.85280e+04 1.33511e+06 2.96694e+02 1.49452e+02 Constr. rmsd 2.95817e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37433999 vol min/aver 0.328! load imb.: force 11.0% pme mesh/force 1.085 Step Time 37434000 74868.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46368e+03 2.44881e+04 1.80463e+04 2.06032e+02 3.34781e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57946e+04 -1.71362e+03 -2.59218e+05 6.33832e+02 -1.43952e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54082e+04 -8.85435e+04 1.33521e+06 2.96577e+02 -5.25911e+01 Constr. rmsd 3.04997e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37434999 vol min/aver 0.340! load imb.: force 12.8% pme mesh/force 1.088 Step Time 37435000 74870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33959e+03 2.41157e+04 1.79321e+04 1.83542e+02 3.39282e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60857e+04 -2.30279e+03 -2.59070e+05 6.52499e+02 -1.44671e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45033e+04 -9.01678e+04 1.33515e+06 2.91733e+02 -1.89077e+02 Constr. rmsd 2.83482e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37435999 vol min/aver 0.309! load imb.: force 9.6% pme mesh/force 1.119 Step Time 37436000 74872.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44033e+03 2.39658e+04 1.79025e+04 1.84475e+02 3.58688e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59962e+04 -1.82543e+03 -2.59663e+05 5.95260e+02 -1.44817e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48719e+04 -8.99452e+04 1.33532e+06 2.93706e+02 5.53702e+02 Constr. rmsd 3.06874e-06 DD step 37436999 vol min/aver 0.322 load imb.: force 10.1% pme mesh/force 1.103 Step Time 37437000 74874.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32173e+03 2.43050e+04 1.78404e+04 1.64503e+02 3.46508e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57776e+04 -2.19571e+03 -2.60026e+05 6.12002e+02 -1.45735e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54804e+04 -9.02547e+04 1.33537e+06 2.96963e+02 1.41611e+02 Constr. rmsd 2.95725e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37437999 vol min/aver 0.307! load imb.: force 9.5% pme mesh/force 1.092 Step Time 37438000 74876.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25703e+03 2.39550e+04 1.79463e+04 1.95214e+02 3.52759e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62051e+04 -2.47677e+03 -2.59479e+05 5.89118e+02 -1.45280e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45301e+04 -9.07501e+04 1.33528e+06 2.91877e+02 -2.07806e+02 Constr. rmsd 2.94652e-06 DD step 37438999 vol min/aver 0.307 load imb.: force 12.8% pme mesh/force 1.112 Step Time 37439000 74878.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39890e+03 2.42439e+04 1.80964e+04 1.79250e+02 3.42521e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58571e+04 -2.14316e+03 -2.60026e+05 6.12815e+02 -1.45356e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50499e+04 -9.03057e+04 1.33531e+06 2.94659e+02 -6.80383e+02 Constr. rmsd 2.90337e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37439999 vol min/aver 0.305! load imb.: force 12.0% pme mesh/force 1.106 Step Time 37440000 74880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43942e+03 2.43007e+04 1.81828e+04 1.85718e+02 3.51176e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60142e+04 -2.04879e+03 -2.59973e+05 5.67666e+02 -1.44820e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53961e+04 -8.94235e+04 1.33547e+06 2.96512e+02 5.20017e+02 Constr. rmsd 2.97819e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37440999 vol min/aver 0.302! load imb.: force 11.9% pme mesh/force 1.116 Step Time 37441000 74882.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41107e+03 2.44069e+04 1.80522e+04 1.82565e+02 3.49535e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59156e+04 -1.17579e+03 -2.60550e+05 5.90334e+02 -1.44672e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49479e+04 -8.97241e+04 1.33551e+06 2.94113e+02 5.69226e+02 Constr. rmsd 2.95103e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37441999 vol min/aver 0.300! load imb.: force 11.0% pme mesh/force 1.055 Step Time 37442000 74884.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54167e+03 2.42509e+04 1.80430e+04 2.36573e+02 3.48063e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57426e+04 -2.55815e+03 -2.59050e+05 5.99845e+02 -1.44713e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49994e+04 -8.97134e+04 1.33543e+06 2.94388e+02 -1.69367e+02 Constr. rmsd 2.96112e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37442999 vol min/aver 0.330! load imb.: force 11.1% pme mesh/force 1.125 Step Time 37443000 74886.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52825e+03 2.39415e+04 1.80603e+04 2.01861e+02 3.41832e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60510e+04 -1.99564e+03 -2.60038e+05 6.65842e+02 -1.45166e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54392e+04 -8.97270e+04 1.33556e+06 2.96742e+02 -6.36979e+01 Constr. rmsd 2.97985e-06 DD step 37443999 vol min/aver 0.315 load imb.: force 9.9% pme mesh/force 1.110 Step Time 37444000 74888.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37037e+03 2.41750e+04 1.81143e+04 2.13318e+02 3.42542e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59356e+04 -2.62086e+03 -2.58437e+05 6.09978e+02 -1.44214e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61149e+04 -8.80989e+04 1.33541e+06 3.00359e+02 -2.72588e+02 Constr. rmsd 3.06211e-06 DD step 37444999 vol min/aver 0.345 load imb.: force 11.4% pme mesh/force 1.080 Step Time 37445000 74890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65507e+03 2.39659e+04 1.80941e+04 2.19597e+02 3.50005e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60479e+04 -2.31127e+03 -2.58080e+05 6.45083e+02 -1.43264e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55225e+04 -8.77411e+04 1.33546e+06 2.97189e+02 -1.01748e+02 Constr. rmsd 3.09976e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37445999 vol min/aver 0.340! load imb.: force 11.2% pme mesh/force 1.080 Step Time 37446000 74892.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66852e+03 2.43752e+04 1.80686e+04 1.95656e+02 3.45564e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62984e+04 -2.06996e+03 -2.59576e+05 6.24249e+02 -1.43960e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58444e+04 -8.81152e+04 1.33560e+06 2.98911e+02 -2.48566e+02 Constr. rmsd 2.93719e-06 DD step 37446999 vol min/aver 0.347 load imb.: force 9.3% pme mesh/force 1.075 Step Time 37447000 74894.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39916e+03 2.41730e+04 1.79232e+04 1.61601e+02 3.47496e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59881e+04 -2.44688e+03 -2.58735e+05 6.48266e+02 -1.44413e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45367e+04 -8.98766e+04 1.33568e+06 2.91912e+02 1.80620e+02 Constr. rmsd 3.01510e-06 DD step 37447999 vol min/aver 0.346 load imb.: force 11.4% pme mesh/force 1.115 Step Time 37448000 74896.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54109e+03 2.40577e+04 1.78946e+04 1.97374e+02 3.46573e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61972e+04 -2.56702e+03 -2.59189e+05 6.13949e+02 -1.44789e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51785e+04 -8.96101e+04 1.33571e+06 2.95347e+02 2.08721e+02 Constr. rmsd 2.81267e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37448999 vol min/aver 0.348! load imb.: force 9.6% pme mesh/force 1.092 Step Time 37449000 74898.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54893e+03 2.42135e+04 1.80901e+04 2.04171e+02 3.41766e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57866e+04 -2.97141e+03 -2.57588e+05 5.97659e+02 -1.43701e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50975e+04 -8.86031e+04 1.33574e+06 2.94913e+02 -4.24137e+02 Constr. rmsd 2.91964e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37449999 vol min/aver 0.352! load imb.: force 13.0% pme mesh/force 1.091 Step Time 37450000 74900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49879e+03 2.44141e+04 1.78800e+04 2.14621e+02 3.51057e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61210e+04 -2.58567e+03 -2.59090e+05 5.63699e+02 -1.44473e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51452e+04 -8.93278e+04 1.33578e+06 2.95169e+02 2.65922e+02 Constr. rmsd 3.06069e-06 DD step 37450999 vol min/aver 0.320 load imb.: force 11.8% pme mesh/force 1.105 Step Time 37451000 74902.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44385e+03 2.44914e+04 1.80074e+04 1.95304e+02 3.42200e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56645e+04 -2.96747e+03 -2.58091e+05 5.73235e+02 -1.44261e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56187e+04 -8.86421e+04 1.33581e+06 2.97703e+02 2.33923e+02 Constr. rmsd 3.11090e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37451999 vol min/aver 0.336! load imb.: force 9.5% pme mesh/force 1.097 Step Time 37452000 74904.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61704e+03 2.44478e+04 1.79885e+04 1.62555e+02 3.41689e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57950e+04 -2.35127e+03 -2.58936e+05 6.10035e+02 -1.44249e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54976e+04 -8.87516e+04 1.33581e+06 2.97055e+02 3.02819e+01 Constr. rmsd 3.03780e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37452999 vol min/aver 0.340! load imb.: force 12.2% pme mesh/force 1.068 Step Time 37453000 74906.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58251e+03 2.41572e+04 1.82753e+04 1.80395e+02 3.46153e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57432e+04 -2.21653e+03 -2.58658e+05 6.09546e+02 -1.43865e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51018e+04 -8.87631e+04 1.33583e+06 2.94936e+02 4.74877e+01 Constr. rmsd 2.87251e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37453999 vol min/aver 0.344! load imb.: force 9.0% pme mesh/force 1.094 Step Time 37454000 74908.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41348e+03 2.42180e+04 1.81988e+04 1.69377e+02 3.50261e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56880e+04 -3.10210e+03 -2.57524e+05 6.31672e+02 -1.43805e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55327e+04 -8.82719e+04 1.33574e+06 2.97243e+02 -1.45581e+02 Constr. rmsd 2.86948e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37454999 vol min/aver 0.362! load imb.: force 10.7% pme mesh/force 1.065 Step Time 37455000 74910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39396e+03 2.38439e+04 1.82173e+04 1.80324e+02 3.51074e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58324e+04 -1.85560e+03 -2.58993e+05 6.46118e+02 -1.44223e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51253e+04 -8.90981e+04 1.33570e+06 2.95062e+02 1.96038e+02 Constr. rmsd 3.00059e-06 DD step 37455999 vol min/aver 0.345 load imb.: force 9.2% pme mesh/force 1.077 Step Time 37456000 74912.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49812e+03 2.40572e+04 1.78812e+04 2.01022e+02 3.49605e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58834e+04 -2.77238e+03 -2.58367e+05 6.29032e+02 -1.44493e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53984e+04 -8.90948e+04 1.33567e+06 2.96524e+02 -3.90577e+02 Constr. rmsd 2.97255e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37456999 vol min/aver 0.345! load imb.: force 10.4% pme mesh/force 1.067 Step Time 37457000 74914.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46334e+03 2.41220e+04 1.81655e+04 2.03642e+02 3.48508e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57536e+04 -2.75254e+03 -2.58754e+05 6.24037e+02 -1.44689e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52018e+04 -8.94870e+04 1.33580e+06 2.95472e+02 -4.12987e+02 Constr. rmsd 2.93687e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37457999 vol min/aver 0.337! load imb.: force 12.5% pme mesh/force 1.031 Step Time 37458000 74916.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72913e+03 2.41107e+04 1.79064e+04 1.77072e+02 3.50325e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58410e+04 -2.37137e+03 -2.58741e+05 6.00861e+02 -1.44244e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44342e+04 -8.98094e+04 1.33590e+06 2.91363e+02 8.50393e+01 Constr. rmsd 3.02909e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37458999 vol min/aver 0.329! load imb.: force 15.0% pme mesh/force 1.075 Step Time 37459000 74918.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54851e+03 2.43406e+04 1.80620e+04 1.62663e+02 3.42961e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57683e+04 -2.24181e+03 -2.58975e+05 6.46969e+02 -1.44258e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48056e+04 -8.94525e+04 1.33589e+06 2.93351e+02 9.29637e-01 Constr. rmsd 2.83449e-06 DD step 37459999 vol min/aver 0.331 load imb.: force 12.1% pme mesh/force 1.086 Step Time 37460000 74920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66463e+03 2.40707e+04 1.80598e+04 1.97005e+02 3.49351e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59875e+04 -2.44404e+03 -2.58911e+05 6.15522e+02 -1.44266e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43806e+04 -8.98853e+04 1.33599e+06 2.91076e+02 -1.59912e+02 Constr. rmsd 2.90179e-06 DD step 37460999 vol min/aver 0.332 load imb.: force 10.3% pme mesh/force 1.120 Step Time 37461000 74922.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55189e+03 2.47006e+04 1.80101e+04 1.92992e+02 3.37875e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60558e+04 -2.31360e+03 -2.59787e+05 6.36120e+02 -1.44574e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51832e+04 -8.93908e+04 1.33609e+06 2.95372e+02 -1.46208e+01 Constr. rmsd 2.95030e-06 DD step 37461999 vol min/aver 0.337 load imb.: force 10.8% pme mesh/force 1.093 Step Time 37462000 74924.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46054e+03 2.42919e+04 1.79790e+04 1.75621e+02 3.39099e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59213e+04 -1.93488e+03 -2.60070e+05 6.08449e+02 -1.45177e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51451e+04 -9.00323e+04 1.33628e+06 2.95168e+02 -3.38951e+02 Constr. rmsd 2.97899e-06 DD step 37462999 vol min/aver 0.343 load imb.: force 9.2% pme mesh/force 1.088 Step Time 37463000 74926.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57766e+03 2.45513e+04 1.79385e+04 1.47960e+02 3.46966e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59728e+04 -1.64345e+03 -2.59829e+05 6.17014e+02 -1.44197e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51409e+04 -8.90565e+04 1.33645e+06 2.95146e+02 4.20371e+02 Constr. rmsd 2.92114e-06 DD step 37463999 vol min/aver 0.332 load imb.: force 11.4% pme mesh/force 1.124 Step Time 37464000 74928.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41187e+03 2.44844e+04 1.81311e+04 2.19694e+02 3.49104e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58928e+04 -2.80663e+03 -2.58612e+05 5.92560e+02 -1.44195e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48549e+04 -8.93405e+04 1.33642e+06 2.93615e+02 -8.47682e+01 Constr. rmsd 3.10094e-06 DD step 37464999 vol min/aver 0.323 load imb.: force 9.7% pme mesh/force 1.093 Step Time 37465000 74930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44411e+03 2.42137e+04 1.77663e+04 2.03069e+02 3.38085e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59630e+04 -2.41917e+03 -2.59510e+05 6.25126e+02 -1.45333e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49985e+04 -9.03348e+04 1.33635e+06 2.94384e+02 -2.01530e+02 Constr. rmsd 2.92489e-06 DD step 37465999 vol min/aver 0.307 load imb.: force 14.2% pme mesh/force 1.065 Step Time 37466000 74932.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60550e+03 2.42095e+04 1.79990e+04 2.30683e+02 3.45657e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61133e+04 -2.24744e+03 -2.59226e+05 6.17488e+02 -1.44241e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53716e+04 -8.88695e+04 1.33628e+06 2.96381e+02 -3.66863e+02 Constr. rmsd 3.06040e-06 DD step 37466999 vol min/aver 0.298 load imb.: force 10.1% pme mesh/force 1.080 Step Time 37467000 74934.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33569e+03 2.41801e+04 1.79597e+04 1.89394e+02 3.30792e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58962e+04 -1.97885e+03 -2.59664e+05 6.00159e+02 -1.45174e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50560e+04 -9.01179e+04 1.33623e+06 2.94691e+02 -2.29649e+02 Constr. rmsd 2.87383e-06 DD step 37467999 vol min/aver 0.307 load imb.: force 12.2% pme mesh/force 1.089 Step Time 37468000 74936.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40802e+03 2.42440e+04 1.78594e+04 1.90535e+02 3.33100e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60237e+04 -2.07141e+03 -2.59386e+05 6.30337e+02 -1.44770e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47055e+04 -9.00648e+04 1.33639e+06 2.92815e+02 1.55119e+02 Constr. rmsd 2.90864e-06 DD step 37468999 vol min/aver 0.308 load imb.: force 12.8% pme mesh/force 1.097 Step Time 37469000 74938.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65046e+03 2.46459e+04 1.81346e+04 2.04211e+02 3.46773e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61210e+04 -2.40091e+03 -2.59161e+05 6.50286e+02 -1.43688e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49961e+04 -8.86917e+04 1.33642e+06 2.94370e+02 -3.47410e+02 Constr. rmsd 2.96792e-06 DD step 37469999 vol min/aver 0.336 load imb.: force 7.3% pme mesh/force 1.105 Step Time 37470000 74940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52485e+03 2.40842e+04 1.83200e+04 1.97763e+02 3.57281e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61747e+04 -2.16974e+03 -2.59024e+05 5.77342e+02 -1.43742e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50389e+04 -8.87030e+04 1.33637e+06 2.94600e+02 -3.22899e+02 Constr. rmsd 3.09340e-06 DD step 37470999 vol min/aver 0.316 load imb.: force 11.2% pme mesh/force 1.067 Step Time 37471000 74942.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53911e+03 2.41440e+04 1.80374e+04 1.48743e+02 3.46530e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60904e+04 -2.05140e+03 -2.59325e+05 6.63419e+02 -1.44288e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55535e+04 -8.87349e+04 1.33656e+06 2.97354e+02 8.29629e+01 Constr. rmsd 2.89578e-06 DD step 37471999 vol min/aver 0.301 load imb.: force 10.7% pme mesh/force 1.093 Step Time 37472000 74944.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47973e+03 2.45756e+04 1.81341e+04 1.73272e+02 3.43239e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59554e+04 -2.35312e+03 -2.58430e+05 6.16025e+02 -1.43416e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52873e+04 -8.81290e+04 1.33654e+06 2.95930e+02 -1.35113e+01 Constr. rmsd 3.05003e-06 DD step 37472999 vol min/aver 0.305 load imb.: force 12.6% pme mesh/force 1.061 Step Time 37473000 74946.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47816e+03 2.45261e+04 1.81555e+04 2.24138e+02 3.48008e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60109e+04 -2.35925e+03 -2.58326e+05 6.35424e+02 -1.43175e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55678e+04 -8.76074e+04 1.33657e+06 2.97431e+02 -1.86400e+02 Constr. rmsd 3.07958e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 37473999 vol min/aver 0.314! load imb.: force 9.2% pme mesh/force 1.077 Step Time 37474000 74948.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60200e+03 2.43917e+04 1.82020e+04 2.34504e+02 3.47383e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59843e+04 -2.18876e+03 -2.58542e+05 6.65552e+02 -1.43177e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58180e+04 -8.73589e+04 1.33638e+06 2.98770e+02 -3.68003e+01 Constr. rmsd 2.99077e-06 DD step 37474999 vol min/aver 0.338 load imb.: force 8.3% pme mesh/force 1.097 Step Time 37475000 74950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45401e+03 2.45496e+04 1.82496e+04 2.17969e+02 3.46379e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60043e+04 -2.18169e+03 -2.58803e+05 6.34168e+02 -1.43412e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58265e+04 -8.75851e+04 1.33665e+06 2.98815e+02 -1.49155e+02 Constr. rmsd 2.99528e-06 DD step 37475999 vol min/aver 0.351 load imb.: force 11.1% pme mesh/force 1.081 Step Time 37476000 74952.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35254e+03 2.47647e+04 1.81867e+04 1.88468e+02 3.50120e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58942e+04 -2.51528e+03 -2.58177e+05 6.27300e+02 -1.43177e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55525e+04 -8.76248e+04 1.33667e+06 2.97349e+02 1.61368e+02 Constr. rmsd 2.98173e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37476999 vol min/aver 0.346! load imb.: force 15.1% pme mesh/force 1.077 Step Time 37477000 74954.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56139e+03 2.44160e+04 1.81261e+04 1.76939e+02 3.41728e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62383e+04 -2.24213e+03 -2.58773e+05 6.40971e+02 -1.43439e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56136e+04 -8.78250e+04 1.33665e+06 2.97676e+02 -2.54498e+02 Constr. rmsd 2.94041e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37477999 vol min/aver 0.341! load imb.: force 10.9% pme mesh/force 1.108 Step Time 37478000 74956.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62833e+03 2.40651e+04 1.81818e+04 1.47643e+02 3.44691e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59371e+04 -2.26783e+03 -2.58656e+05 6.02402e+02 -1.43914e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56037e+04 -8.83106e+04 1.33681e+06 2.97623e+02 5.25818e+02 Constr. rmsd 2.94915e-06 DD step 37478999 vol min/aver 0.335 load imb.: force 11.2% pme mesh/force 1.094 Step Time 37479000 74958.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42279e+03 2.40351e+04 1.80742e+04 1.74943e+02 3.49055e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59276e+04 -1.80207e+03 -2.59637e+05 6.21057e+02 -1.44693e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55756e+04 -8.91173e+04 1.33676e+06 2.97473e+02 2.57872e+02 Constr. rmsd 3.09145e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37479999 vol min/aver 0.337! load imb.: force 11.3% pme mesh/force 1.094 Step Time 37480000 74960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60093e+03 2.39191e+04 1.81386e+04 1.80117e+02 3.48325e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59611e+04 -2.30818e+03 -2.58720e+05 5.97618e+02 -1.44148e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57295e+04 -8.84183e+04 1.33674e+06 2.98297e+02 -2.41923e+02 Constr. rmsd 2.98297e-06 DD step 37480999 vol min/aver 0.358 load imb.: force 9.7% pme mesh/force 1.135 Step Time 37481000 74962.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39148e+03 2.48013e+04 1.80977e+04 2.07878e+02 3.29333e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59255e+04 -2.46397e+03 -2.59258e+05 6.44270e+02 -1.44360e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49188e+04 -8.94415e+04 1.33686e+06 2.93957e+02 2.80069e+01 Constr. rmsd 3.03886e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37481999 vol min/aver 0.359! load imb.: force 11.9% pme mesh/force 1.105 Step Time 37482000 74964.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.19686e+03 2.46603e+04 1.80258e+04 1.69122e+02 3.41267e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60287e+04 -3.01274e+03 -2.57768e+05 6.21491e+02 -1.43666e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47163e+04 -8.89499e+04 1.33679e+06 2.92873e+02 -7.83895e+02 Constr. rmsd 3.15567e-06 DD step 37482999 vol min/aver 0.349 load imb.: force 11.4% pme mesh/force 1.072 Step Time 37483000 74966.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48321e+03 2.45548e+04 1.81429e+04 1.89995e+02 3.40086e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58634e+04 -2.58474e+03 -2.58113e+05 5.94194e+02 -1.43469e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55040e+04 -8.79649e+04 1.33689e+06 2.97089e+02 -3.02286e+02 Constr. rmsd 3.02463e-06 DD step 37483999 vol min/aver 0.343 load imb.: force 9.7% pme mesh/force 1.095 Step Time 37484000 74968.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62717e+03 2.46174e+04 1.79542e+04 1.40583e+02 3.47227e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60513e+04 -1.48552e+03 -2.60039e+05 5.86759e+02 -1.44075e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51281e+04 -8.89469e+04 1.33704e+06 2.95077e+02 -1.25710e+02 Constr. rmsd 2.82176e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37484999 vol min/aver 0.355! load imb.: force 12.3% pme mesh/force 1.056 Step Time 37485000 74970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63721e+03 2.44471e+04 1.79923e+04 1.79057e+02 3.49781e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62728e+04 -2.25955e+03 -2.59643e+05 6.64639e+02 -1.44211e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58492e+04 -8.83621e+04 1.33694e+06 2.98937e+02 -4.06317e+02 Constr. rmsd 3.03533e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37485999 vol min/aver 0.347! load imb.: force 11.3% pme mesh/force 1.095 Step Time 37486000 74972.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52719e+03 2.45775e+04 1.80578e+04 1.88731e+02 3.51653e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62154e+04 -2.07961e+03 -2.59670e+05 6.01829e+02 -1.44065e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55688e+04 -8.84964e+04 1.33712e+06 2.97436e+02 3.98409e+02 Constr. rmsd 3.08733e-06 DD step 37486999 vol min/aver 0.346 load imb.: force 10.5% pme mesh/force 1.104 Step Time 37487000 74974.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31669e+03 2.45042e+04 1.81687e+04 2.14775e+02 3.49858e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64086e+04 -1.85756e+03 -2.59913e+05 6.31758e+02 -1.44028e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53099e+04 -8.87176e+04 1.33730e+06 2.96051e+02 3.25490e+02 Constr. rmsd 3.13202e-06 DD step 37487999 vol min/aver 0.349 load imb.: force 9.8% pme mesh/force 1.071 Step Time 37488000 74976.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49059e+03 2.40328e+04 1.77575e+04 1.89501e+02 3.43168e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63798e+04 -1.83075e+03 -2.60654e+05 6.15998e+02 -1.45587e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50902e+04 -9.04970e+04 1.33711e+06 2.94874e+02 -3.47098e+02 Constr. rmsd 2.99360e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37488999 vol min/aver 0.356! load imb.: force 9.3% pme mesh/force 1.101 Step Time 37489000 74978.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53274e+03 2.41000e+04 1.79551e+04 1.94126e+02 3.46638e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64803e+04 -1.90014e+03 -2.59947e+05 6.45201e+02 -1.44473e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47544e+04 -8.97184e+04 1.33708e+06 2.93077e+02 -2.49218e+02 Constr. rmsd 3.04527e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37489999 vol min/aver 0.352! load imb.: force 10.3% pme mesh/force 1.066 Step Time 37490000 74980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57835e+03 2.44065e+04 1.80612e+04 1.61799e+02 3.38963e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63635e+04 -1.23658e+03 -2.60723e+05 6.01858e+02 -1.44397e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46863e+04 -8.97104e+04 1.33717e+06 2.92712e+02 2.87673e+02 Constr. rmsd 2.89693e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37490999 vol min/aver 0.344! load imb.: force 13.7% pme mesh/force 1.067 Step Time 37491000 74982.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35960e+03 2.44383e+04 1.79816e+04 1.87124e+02 3.52228e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63584e+04 -1.92421e+03 -2.59758e+05 6.34460e+02 -1.44200e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48744e+04 -8.93261e+04 1.33727e+06 2.93719e+02 7.43144e+01 Constr. rmsd 2.95976e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37491999 vol min/aver 0.356! load imb.: force 11.9% pme mesh/force 1.106 Step Time 37492000 74984.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58207e+03 2.44781e+04 1.81142e+04 1.76687e+02 3.55488e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63251e+04 -2.00993e+03 -2.59419e+05 5.75330e+02 -1.43622e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55888e+04 -8.80334e+04 1.33722e+06 2.97543e+02 2.27868e+02 Constr. rmsd 2.93955e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37492999 vol min/aver 0.344! load imb.: force 12.4% pme mesh/force 1.066 Step Time 37493000 74986.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57442e+03 2.43779e+04 1.82076e+04 1.59129e+02 3.40375e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62079e+04 -1.71518e+03 -2.60229e+05 6.08417e+02 -1.44405e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51750e+04 -8.92295e+04 1.33744e+06 2.95328e+02 -2.97438e+02 Constr. rmsd 2.82555e-06 DD step 37493999 vol min/aver 0.354 load imb.: force 12.1% pme mesh/force 1.077 Step Time 37494000 74988.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53822e+03 2.45269e+04 1.80167e+04 1.92241e+02 3.42626e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61393e+04 -1.97500e+03 -2.59696e+05 6.03086e+02 -1.44228e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47921e+04 -8.94357e+04 1.33755e+06 2.93279e+02 6.47504e+01 Constr. rmsd 2.86601e-06 DD step 37494999 vol min/aver 0.366 load imb.: force 11.7% pme mesh/force 1.074 Step Time 37495000 74990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26430e+03 2.36794e+04 1.77447e+04 1.85407e+02 3.36091e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61214e+04 -2.22432e+03 -2.59475e+05 5.72246e+02 -1.45771e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46756e+04 -9.10950e+04 1.33747e+06 2.92655e+02 -2.41298e+02 Constr. rmsd 2.94658e-06 DD step 37495999 vol min/aver 0.355 load imb.: force 9.5% pme mesh/force 1.039 Step Time 37496000 74992.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29157e+03 2.42172e+04 1.79393e+04 1.64224e+02 3.48764e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61666e+04 -1.85245e+03 -2.59794e+05 6.18741e+02 -1.44761e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47096e+04 -9.00516e+04 1.33751e+06 2.92837e+02 -2.34197e+02 Constr. rmsd 2.92153e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37496999 vol min/aver 0.368! load imb.: force 11.5% pme mesh/force 1.107 Step Time 37497000 74994.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48567e+03 2.40389e+04 1.78355e+04 1.83702e+02 3.40806e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61816e+04 -1.89034e+03 -2.59049e+05 6.24985e+02 -1.44181e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50920e+04 -8.90889e+04 1.33736e+06 2.94884e+02 -4.09317e+02 Constr. rmsd 3.00295e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 37497999 vol min/aver 0.349! load imb.: force 10.3% pme mesh/force 1.052 Step Time 37498000 74996.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61484e+03 2.41934e+04 1.78724e+04 1.96009e+02 3.50563e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61317e+04 -2.38538e+03 -2.59151e+05 5.92370e+02 -1.44430e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48374e+04 -8.95922e+04 1.33743e+06 2.93521e+02 -2.35413e+02 Constr. rmsd 2.91495e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37498999 vol min/aver 0.332! load imb.: force 9.5% pme mesh/force 1.105 Step Time 37499000 74998.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46381e+03 2.42540e+04 1.79519e+04 2.14858e+02 3.44569e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61074e+04 -2.16663e+03 -2.59577e+05 5.95517e+02 -1.44711e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47877e+04 -8.99232e+04 1.33754e+06 2.93255e+02 2.03650e+02 Constr. rmsd 3.04586e-06 DD step 37499999 vol min/aver 0.364 load imb.: force 14.5% pme mesh/force 1.049 Step Time 37500000 75000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62143e+03 2.43761e+04 1.78087e+04 2.01634e+02 3.43702e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57893e+04 -2.86575e+03 -2.58263e+05 6.55595e+02 -1.44239e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49544e+04 -8.92842e+04 1.33762e+06 2.94148e+02 -1.14516e+02 Constr. rmsd 2.90392e-06 DD step 37500999 vol min/aver 0.342 load imb.: force 11.6% pme mesh/force 1.065 Step Time 37501000 75002.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51591e+03 2.41998e+04 1.77296e+04 1.84587e+02 3.50101e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59922e+04 -3.19357e+03 -2.57858e+05 5.79454e+02 -1.44349e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48035e+04 -8.95453e+04 1.33759e+06 2.93340e+02 2.03587e+01 Constr. rmsd 2.94546e-06 DD step 37501999 vol min/aver 0.356 load imb.: force 9.3% pme mesh/force 1.076 Step Time 37502000 75004.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46154e+03 2.37950e+04 1.77450e+04 1.78017e+02 3.41679e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60958e+04 -1.86850e+03 -2.59410e+05 6.36786e+02 -1.44949e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52825e+04 -8.96666e+04 1.33756e+06 2.95904e+02 -1.25488e+01 Constr. rmsd 3.05060e-06 DD step 37502999 vol min/aver 0.337 load imb.: force 10.1% pme mesh/force 1.101 Step Time 37503000 75006.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65585e+03 2.41294e+04 1.77928e+04 1.51137e+02 3.47299e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60398e+04 -2.08753e+03 -2.59108e+05 5.92024e+02 -1.44362e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46267e+04 -8.97353e+04 1.33771e+06 2.92394e+02 5.77057e+01 Constr. rmsd 3.04819e-06 DD step 37503999 vol min/aver 0.342 load imb.: force 10.6% pme mesh/force 1.099 Step Time 37504000 75008.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39693e+03 2.39236e+04 1.78447e+04 2.00037e+02 3.40550e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62228e+04 -2.10841e+03 -2.58649e+05 6.25435e+02 -1.44138e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52953e+04 -8.88428e+04 1.33772e+06 2.95972e+02 -1.19813e+02 Constr. rmsd 3.01443e-06 DD step 37504999 vol min/aver 0.329 load imb.: force 10.6% pme mesh/force 1.092 Step Time 37505000 75010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47880e+03 2.42495e+04 1.79438e+04 2.19701e+02 3.43307e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62727e+04 -1.87795e+03 -2.59467e+05 6.08265e+02 -1.44139e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54375e+04 -8.87015e+04 1.33784e+06 2.96733e+02 2.86432e+02 Constr. rmsd 3.08633e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 37505999 vol min/aver 0.349! load imb.: force 11.3% pme mesh/force 1.062 Step Time 37506000 75012.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68261e+03 2.46238e+04 1.80644e+04 1.50800e+02 3.36885e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60126e+04 -2.36468e+03 -2.58411e+05 5.93817e+02 -1.43279e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51791e+04 -8.81001e+04 1.33776e+06 2.95350e+02 -5.68349e+02 Constr. rmsd 2.90433e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 37506999 vol min/aver 0.362! load imb.: force 11.3% pme mesh/force 1.078 Step Time 37507000 75014.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56437e+03 2.42174e+04 1.79569e+04 1.81796e+02 3.50054e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63063e+04 -2.11697e+03 -2.59169e+05 5.96162e+02 -1.43962e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51075e+04 -8.88548e+04 1.33783e+06 2.94967e+02 -1.85039e+02 Constr. rmsd 3.09160e-06 DD step 37507999 vol min/aver 0.341 load imb.: force 11.8% pme mesh/force 1.104 Step Time 37508000 75016.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49946e+03 2.43396e+04 1.79586e+04 2.10620e+02 3.39760e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60657e+04 -2.76452e+03 -2.58161e+05 6.00340e+02 -1.43853e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60044e+04 -8.78490e+04 1.33791e+06 2.99767e+02 2.01968e+02 Constr. rmsd 3.12697e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37508999 vol min/aver 0.350! load imb.: force 12.7% pme mesh/force 1.077 Step Time 37509000 75018.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38721e+03 2.49117e+04 1.80671e+04 2.03121e+02 3.49561e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61767e+04 -2.89335e+03 -2.57661e+05 6.43432e+02 -1.42670e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55583e+04 -8.71115e+04 1.33786e+06 2.97380e+02 2.49069e+02 Constr. rmsd 3.19371e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37509999 vol min/aver 0.356! load imb.: force 9.4% pme mesh/force 1.104 Step Time 37510000 75020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53517e+03 2.40219e+04 1.81218e+04 1.57292e+02 3.47063e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63036e+04 -2.96656e+03 -2.57963e+05 6.05054e+02 -1.43714e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56735e+04 -8.80406e+04 1.33794e+06 2.97996e+02 5.09883e+01 Constr. rmsd 2.99713e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37510999 vol min/aver 0.358! load imb.: force 10.1% pme mesh/force 1.105 Step Time 37511000 75022.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63245e+03 2.44394e+04 1.81150e+04 2.03430e+02 3.42426e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61745e+04 -3.04633e+03 -2.57795e+05 6.11915e+02 -1.43241e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54252e+04 -8.78154e+04 1.33803e+06 2.96668e+02 -4.83574e+02 Constr. rmsd 2.93114e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37511999 vol min/aver 0.346! load imb.: force 9.0% pme mesh/force 1.089 Step Time 37512000 75024.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50788e+03 2.44994e+04 1.79319e+04 1.58488e+02 3.45978e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63216e+04 -3.01395e+03 -2.57932e+05 5.83177e+02 -1.43483e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56306e+04 -8.78528e+04 1.33828e+06 2.97767e+02 1.28037e+02 Constr. rmsd 2.95332e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 37512999 vol min/aver 0.346! load imb.: force 17.2% pme mesh/force 1.054 Step Time 37513000 75026.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46251e+03 2.45875e+04 1.78960e+04 1.77137e+02 3.43483e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61106e+04 -3.02609e+03 -2.57816e+05 6.14080e+02 -1.43559e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59534e+04 -8.76057e+04 1.33816e+06 2.99495e+02 2.34737e+01 Constr. rmsd 3.01394e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37513999 vol min/aver 0.342! load imb.: force 11.3% pme mesh/force 1.099 Step Time 37514000 75028.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42746e+03 2.43154e+04 1.79794e+04 2.02034e+02 3.44983e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60388e+04 -2.96562e+03 -2.58305e+05 6.30986e+02 -1.44227e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55061e+04 -8.87209e+04 1.33816e+06 2.97100e+02 -2.94072e+02 Constr. rmsd 2.94855e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37514999 vol min/aver 0.336! load imb.: force 12.8% pme mesh/force 1.108 Step Time 37515000 75030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47839e+03 2.41201e+04 1.79184e+04 1.93705e+02 3.47023e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61523e+04 -2.20329e+03 -2.59355e+05 6.24015e+02 -1.44601e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52617e+04 -8.93390e+04 1.33809e+06 2.95792e+02 9.13272e+01 Constr. rmsd 2.99372e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37515999 vol min/aver 0.338! load imb.: force 9.4% pme mesh/force 1.097 Step Time 37516000 75032.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40363e+03 2.42928e+04 1.80405e+04 1.91264e+02 3.43997e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59496e+04 -3.00745e+03 -2.58299e+05 6.20806e+02 -1.44367e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53520e+04 -8.90154e+04 1.33825e+06 2.96276e+02 -3.33717e+02 Constr. rmsd 3.01140e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37516999 vol min/aver 0.339! load imb.: force 12.9% pme mesh/force 1.064 Step Time 37517000 75034.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48560e+03 2.49082e+04 1.79248e+04 2.04714e+02 3.36366e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60629e+04 -2.57736e+03 -2.58395e+05 6.03815e+02 -1.43419e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59922e+04 -8.74268e+04 1.33827e+06 2.99703e+02 -1.61937e+02 Constr. rmsd 2.95188e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37517999 vol min/aver 0.344! load imb.: force 14.3% pme mesh/force 1.103 Step Time 37518000 75036.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54874e+03 2.43313e+04 1.79653e+04 2.11573e+02 3.55581e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61971e+04 -2.23284e+03 -2.59008e+05 6.13417e+02 -1.43817e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53218e+04 -8.84956e+04 1.33838e+06 2.96114e+02 2.42708e+02 Constr. rmsd 3.20419e-06 DD step 37518999 vol min/aver 0.335 load imb.: force 10.5% pme mesh/force 1.103 Step Time 37519000 75038.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61301e+03 2.44165e+04 1.79595e+04 2.08722e+02 3.34171e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61820e+04 -2.30331e+03 -2.58704e+05 6.11905e+02 -1.43674e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53167e+04 -8.83576e+04 1.33830e+06 2.96087e+02 1.54772e+02 Constr. rmsd 2.90794e-06 DD step 37519999 vol min/aver 0.346 load imb.: force 11.6% pme mesh/force 1.114 Step Time 37520000 75040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38663e+03 2.40990e+04 1.77144e+04 2.05848e+02 3.37918e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62995e+04 -2.84559e+03 -2.58864e+05 6.34616e+02 -1.44991e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58758e+04 -8.91148e+04 1.33825e+06 2.99079e+02 -3.28788e+02 Constr. rmsd 3.04159e-06 DD step 37520999 vol min/aver 0.330 load imb.: force 10.8% pme mesh/force 1.072 Step Time 37521000 75042.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55439e+03 2.40563e+04 1.78223e+04 2.11201e+02 3.43710e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60358e+04 -2.15527e+03 -2.59076e+05 6.19960e+02 -1.44494e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57688e+04 -8.87250e+04 1.33842e+06 2.98507e+02 1.05417e+02 Constr. rmsd 2.98512e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37521999 vol min/aver 0.326! load imb.: force 11.0% pme mesh/force 1.089 Step Time 37522000 75044.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47057e+03 2.45352e+04 1.77673e+04 2.06162e+02 3.45372e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60478e+04 -2.37192e+03 -2.58238e+05 5.87067e+02 -1.43542e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61156e+04 -8.74267e+04 1.33834e+06 3.00363e+02 -2.10328e+01 Constr. rmsd 3.03106e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37522999 vol min/aver 0.319! load imb.: force 10.2% pme mesh/force 1.086 Step Time 37523000 75046.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57048e+03 2.51800e+04 1.78853e+04 2.07183e+02 3.33322e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58097e+04 -2.62099e+03 -2.57426e+05 6.42016e+02 -1.42420e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59911e+04 -8.64284e+04 1.33841e+06 2.99697e+02 -3.76800e+02 Constr. rmsd 3.01752e-06 DD step 37523999 vol min/aver 0.329 load imb.: force 9.8% pme mesh/force 1.076 Step Time 37524000 75048.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36393e+03 2.44807e+04 1.78187e+04 1.61771e+02 3.46750e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63357e+04 -1.58124e+03 -2.58970e+05 6.63565e+02 -1.43259e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61548e+04 -8.71044e+04 1.33842e+06 3.00573e+02 2.73433e+02 Constr. rmsd 3.03322e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37524999 vol min/aver 0.324! load imb.: force 9.0% pme mesh/force 1.121 Step Time 37525000 75050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37884e+03 2.47009e+04 1.79061e+04 1.86292e+02 3.34839e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59481e+04 -2.24200e+03 -2.58467e+05 6.24566e+02 -1.43616e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51916e+04 -8.84240e+04 1.33835e+06 2.95417e+02 -9.84187e+01 Constr. rmsd 3.10402e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37525999 vol min/aver 0.336! load imb.: force 11.2% pme mesh/force 1.105 Step Time 37526000 75052.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34904e+03 2.41835e+04 1.81148e+04 2.01065e+02 3.44708e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62175e+04 -2.43607e+03 -2.59046e+05 6.07815e+02 -1.44362e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57601e+04 -8.86015e+04 1.33837e+06 2.98460e+02 1.46115e+02 Constr. rmsd 2.89417e-06 DD step 37526999 vol min/aver 0.340 load imb.: force 11.9% pme mesh/force 1.112 Step Time 37527000 75054.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67048e+03 2.39615e+04 1.77756e+04 1.83611e+02 3.53135e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61340e+04 -2.04273e+03 -2.59288e+05 5.82201e+02 -1.44492e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49159e+04 -8.95765e+04 1.33853e+06 2.93942e+02 -2.00716e+02 Constr. rmsd 3.06611e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37527999 vol min/aver 0.348! load imb.: force 13.4% pme mesh/force 1.108 Step Time 37528000 75056.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48717e+03 2.38390e+04 1.80811e+04 1.87224e+02 3.53520e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61142e+04 -1.89526e+03 -2.59716e+05 6.00484e+02 -1.44767e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41838e+04 -9.05828e+04 1.33857e+06 2.90023e+02 2.72941e+02 Constr. rmsd 3.00112e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37528999 vol min/aver 0.348! load imb.: force 10.4% pme mesh/force 1.096 Step Time 37529000 75058.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45600e+03 2.43233e+04 1.79538e+04 2.16447e+02 3.52071e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60233e+04 -1.56908e+03 -2.59716e+05 6.39381e+02 -1.44152e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48778e+04 -8.92743e+04 1.33865e+06 2.93738e+02 4.61561e+02 Constr. rmsd 3.11995e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37529999 vol min/aver 0.348! load imb.: force 8.9% pme mesh/force 1.118 Step Time 37530000 75060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48301e+03 2.42658e+04 1.79676e+04 1.73653e+02 3.45114e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60495e+04 -1.97913e+03 -2.59283e+05 5.96411e+02 -1.44275e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49800e+04 -8.92954e+04 1.33874e+06 2.94284e+02 7.69896e+01 Constr. rmsd 3.07139e-06 DD step 37530999 vol min/aver 0.350 load imb.: force 11.2% pme mesh/force 1.120 Step Time 37531000 75062.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53453e+03 2.44025e+04 1.80827e+04 2.32619e+02 3.40479e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63297e+04 -1.74862e+03 -2.59786e+05 5.97232e+02 -1.43950e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47963e+04 -8.91542e+04 1.33871e+06 2.93302e+02 -1.48563e+02 Constr. rmsd 2.92343e-06 DD step 37531999 vol min/aver 0.361 load imb.: force 10.4% pme mesh/force 1.083 Step Time 37532000 75064.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26383e+03 2.43301e+04 1.78478e+04 1.96798e+02 3.39819e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59783e+04 -1.79497e+03 -2.59778e+05 5.95859e+02 -1.44962e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50708e+04 -8.98914e+04 1.33874e+06 2.94771e+02 2.20670e+02 Constr. rmsd 2.87381e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37532999 vol min/aver 0.364! load imb.: force 11.8% pme mesh/force 1.099 Step Time 37533000 75066.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53265e+03 2.47594e+04 1.81060e+04 1.93575e+02 3.31486e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61379e+04 -2.07964e+03 -2.58819e+05 5.98366e+02 -1.43256e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52317e+04 -8.80247e+04 1.33872e+06 2.95632e+02 -1.70880e+02 Constr. rmsd 3.00329e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37533999 vol min/aver 0.365! load imb.: force 13.7% pme mesh/force 1.076 Step Time 37534000 75068.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61614e+03 2.43452e+04 1.80494e+04 1.76014e+02 3.50789e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62646e+04 -2.01101e+03 -2.59019e+05 6.06404e+02 -1.43465e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55634e+04 -8.79013e+04 1.33877e+06 2.97407e+02 -2.10914e+02 Constr. rmsd 3.01353e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37534999 vol min/aver 0.359! load imb.: force 8.5% pme mesh/force 1.129 Step Time 37535000 75070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38795e+03 2.46504e+04 1.79502e+04 1.86710e+02 3.45888e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64036e+04 -2.00211e+03 -2.59173e+05 5.91610e+02 -1.43546e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59907e+04 -8.75550e+04 1.33863e+06 2.99694e+02 -2.27744e+02 Constr. rmsd 3.03825e-06 DD step 37535999 vol min/aver 0.351 load imb.: force 10.4% pme mesh/force 1.143 Step Time 37536000 75072.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59613e+03 2.42630e+04 1.79107e+04 1.83657e+02 3.42044e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65122e+04 -1.86091e+03 -2.59149e+05 6.70951e+02 -1.43453e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49218e+04 -8.85312e+04 1.33874e+06 2.93973e+02 -9.97946e+01 Constr. rmsd 2.93771e-06 DD step 37536999 vol min/aver 0.355 load imb.: force 10.6% pme mesh/force 1.110 Step Time 37537000 75074.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49434e+03 2.39168e+04 1.78588e+04 2.10950e+02 3.55065e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66250e+04 -1.67834e+03 -2.60094e+05 6.28590e+02 -1.44487e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54002e+04 -8.90869e+04 1.33884e+06 2.96534e+02 3.90543e+01 Constr. rmsd 3.12170e-06 DD step 37537999 vol min/aver 0.344 load imb.: force 11.0% pme mesh/force 1.125 Step Time 37538000 75076.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35792e+03 2.43208e+04 1.80334e+04 1.94382e+02 3.49918e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61191e+04 -2.02339e+03 -2.59300e+05 6.10834e+02 -1.44187e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54290e+04 -8.87584e+04 1.33894e+06 2.96688e+02 1.44136e+02 Constr. rmsd 3.05129e-06 DD step 37538999 vol min/aver 0.349 load imb.: force 9.7% pme mesh/force 1.126 Step Time 37539000 75078.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60933e+03 2.45020e+04 1.79124e+04 2.19772e+02 3.46080e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60748e+04 -2.60272e+03 -2.58563e+05 5.94619e+02 -1.43792e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56746e+04 -8.81178e+04 1.33902e+06 2.98002e+02 -4.68233e+02 Constr. rmsd 2.98174e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 37539999 vol min/aver 0.365! load imb.: force 10.1% pme mesh/force 1.099 Step Time 37540000 75080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55035e+03 2.45000e+04 1.78495e+04 1.83491e+02 3.31926e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62582e+04 -1.86434e+03 -2.59605e+05 6.10802e+02 -1.44197e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59820e+04 -8.82153e+04 1.33897e+06 2.99648e+02 -1.62582e+02 Constr. rmsd 2.89486e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 37540999 vol min/aver 0.359! load imb.: force 8.7% pme mesh/force 1.100 Step Time 37541000 75082.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55977e+03 2.41301e+04 1.81350e+04 2.22271e+02 3.36082e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59868e+04 -2.07590e+03 -2.59689e+05 5.99296e+02 -1.44770e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56243e+04 -8.91461e+04 1.33905e+06 2.97733e+02 -8.52964e+01 Constr. rmsd 3.06927e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37541999 vol min/aver 0.360! load imb.: force 9.8% pme mesh/force 1.091 Step Time 37542000 75084.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63443e+03 2.37469e+04 1.78625e+04 2.19185e+02 3.45461e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62875e+04 -1.82966e+03 -2.60202e+05 5.88950e+02 -1.45238e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48698e+04 -9.03678e+04 1.33906e+06 2.93695e+02 2.87035e+02 Constr. rmsd 2.93596e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37542999 vol min/aver 0.373! load imb.: force 11.7% pme mesh/force 1.138 Step Time 37543000 75086.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57751e+03 2.39380e+04 1.80212e+04 2.00872e+02 3.54703e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60198e+04 -2.20645e+03 -2.59236e+05 6.21629e+02 -1.44516e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51030e+04 -8.94129e+04 1.33903e+06 2.94943e+02 -1.99288e+02 Constr. rmsd 3.08752e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37543999 vol min/aver 0.357! load imb.: force 8.7% pme mesh/force 1.075 Step Time 37544000 75088.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59112e+03 2.42303e+04 1.79316e+04 2.25026e+02 3.43455e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62962e+04 -1.49242e+03 -2.59697e+05 6.26663e+02 -1.43854e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54739e+04 -8.83798e+04 1.33912e+06 2.96928e+02 3.06980e+02 Constr. rmsd 2.97682e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 37544999 vol min/aver 0.356! load imb.: force 11.2% pme mesh/force 1.047 Step Time 37545000 75090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63854e+03 2.45398e+04 1.79978e+04 2.19969e+02 3.39310e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62386e+04 -2.27745e+03 -2.59097e+05 5.71010e+02 -1.43775e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57308e+04 -8.80444e+04 1.33908e+06 2.98303e+02 -2.46455e+02 Constr. rmsd 3.11785e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 37545999 vol min/aver 0.355! load imb.: force 11.3% pme mesh/force 1.097 Step Time 37546000 75092.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42656e+03 2.41901e+04 1.79806e+04 1.91396e+02 3.47912e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60353e+04 -2.46610e+03 -2.58376e+05 6.21156e+02 -1.43918e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53965e+04 -8.85218e+04 1.33914e+06 2.96514e+02 -2.18837e+02 Constr. rmsd 2.98109e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37546999 vol min/aver 0.351! load imb.: force 12.5% pme mesh/force 1.063 Step Time 37547000 75094.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55860e+03 2.43976e+04 1.78451e+04 1.74350e+02 3.39043e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62232e+04 -1.86927e+03 -2.59381e+05 6.62610e+02 -1.43998e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52588e+04 -8.87393e+04 1.33935e+06 2.95777e+02 1.27622e+02 Constr. rmsd 3.08360e-06 DD step 37547999 vol min/aver 0.351 load imb.: force 9.1% pme mesh/force 1.090 Step Time 37548000 75096.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26850e+03 2.48225e+04 1.78210e+04 1.78143e+02 3.34053e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62922e+04 -2.04811e+03 -2.59589e+05 6.21969e+02 -1.44293e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50146e+04 -8.92780e+04 1.33944e+06 2.94470e+02 2.97870e+02 Constr. rmsd 2.97493e-06 DD step 37548999 vol min/aver 0.339 load imb.: force 10.8% pme mesh/force 1.083 Step Time 37549000 75098.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49331e+03 2.43597e+04 1.80029e+04 1.68143e+02 3.47012e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62845e+04 -2.20828e+03 -2.59606e+05 6.75863e+02 -1.44360e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53235e+04 -8.90360e+04 1.33942e+06 2.96123e+02 -4.92854e+01 Constr. rmsd 3.05783e-06 DD step 37549999 vol min/aver 0.342 load imb.: force 12.7% pme mesh/force 1.047 Step Time 37550000 75100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53395e+03 2.42185e+04 1.78666e+04 1.60083e+02 3.48598e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64090e+04 -2.02978e+03 -2.59180e+05 5.94799e+02 -1.43941e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51712e+04 -8.87693e+04 1.33942e+06 2.95308e+02 3.22852e+02 Constr. rmsd 2.90474e-06 DD step 37550999 vol min/aver 0.348 load imb.: force 10.5% pme mesh/force 1.086 Step Time 37551000 75102.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60805e+03 2.43855e+04 1.78691e+04 1.84308e+02 3.46451e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62922e+04 -1.99900e+03 -2.59395e+05 6.39709e+02 -1.43951e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53792e+04 -8.85715e+04 1.33950e+06 2.96421e+02 2.30691e+02 Constr. rmsd 3.00321e-06 DD step 37551999 vol min/aver 0.344 load imb.: force 8.9% pme mesh/force 1.096 Step Time 37552000 75104.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35845e+03 2.42721e+04 1.79188e+04 1.89920e+02 3.44367e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64496e+04 -2.32435e+03 -2.59204e+05 5.97505e+02 -1.44299e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56834e+04 -8.86152e+04 1.33962e+06 2.98050e+02 1.49727e+02 Constr. rmsd 2.97222e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37552999 vol min/aver 0.352! load imb.: force 12.0% pme mesh/force 1.048 Step Time 37553000 75106.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61406e+03 2.45676e+04 1.81563e+04 2.14251e+02 3.38525e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63078e+04 -2.41760e+03 -2.59469e+05 6.45811e+02 -1.43996e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50838e+04 -8.89120e+04 1.33982e+06 2.94840e+02 1.87691e+01 Constr. rmsd 3.07749e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37553999 vol min/aver 0.365! load imb.: force 12.4% pme mesh/force 1.100 Step Time 37554000 75108.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40152e+03 2.44061e+04 1.78246e+04 1.63072e+02 3.40721e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62501e+04 -1.33732e+03 -2.60310e+05 6.31958e+02 -1.44563e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53773e+04 -8.91856e+04 1.33991e+06 2.96411e+02 9.29515e+02 Constr. rmsd 2.99754e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37554999 vol min/aver 0.349! load imb.: force 9.8% pme mesh/force 1.108 Step Time 37555000 75110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37895e+03 2.44419e+04 1.79211e+04 1.87091e+02 3.31732e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62339e+04 -1.84599e+03 -2.60024e+05 6.03541e+02 -1.44786e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52235e+04 -8.95626e+04 1.33993e+06 2.95588e+02 2.03127e+01 Constr. rmsd 2.86659e-06 DD step 37555999 vol min/aver 0.362 load imb.: force 9.5% pme mesh/force 1.069 Step Time 37556000 75112.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29983e+03 2.44672e+04 1.80036e+04 2.15516e+02 3.47224e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64701e+04 -2.24337e+03 -2.60016e+05 5.97721e+02 -1.44733e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41801e+04 -9.05531e+04 1.33999e+06 2.90003e+02 2.20819e+02 Constr. rmsd 2.91163e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37556999 vol min/aver 0.351! load imb.: force 9.1% pme mesh/force 1.077 Step Time 37557000 75114.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57299e+03 2.42569e+04 1.77985e+04 1.78515e+02 3.37944e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62629e+04 -2.18671e+03 -2.59292e+05 6.12567e+02 -1.44417e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49242e+04 -8.94930e+04 1.33995e+06 2.93986e+02 1.69723e+02 Constr. rmsd 2.89943e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37557999 vol min/aver 0.380! load imb.: force 10.9% pme mesh/force 1.049 Step Time 37558000 75116.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51684e+03 2.44623e+04 1.78499e+04 2.04647e+02 3.29334e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61554e+04 -2.97819e+03 -2.58993e+05 5.94569e+02 -1.44894e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50633e+04 -8.98305e+04 1.34001e+06 2.94730e+02 -3.45605e+02 Constr. rmsd 2.97369e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37558999 vol min/aver 0.349! load imb.: force 12.1% pme mesh/force 1.063 Step Time 37559000 75118.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54579e+03 2.44671e+04 1.77680e+04 1.57975e+02 3.44322e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63003e+04 -1.81263e+03 -2.59752e+05 6.24199e+02 -1.44259e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54512e+04 -8.88074e+04 1.33995e+06 2.96807e+02 2.63467e+02 Constr. rmsd 3.01358e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37559999 vol min/aver 0.339! load imb.: force 10.8% pme mesh/force 1.077 Step Time 37560000 75120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54808e+03 2.42596e+04 1.78084e+04 1.96110e+02 3.47739e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61624e+04 -2.57897e+03 -2.59262e+05 6.16100e+02 -1.44773e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51754e+04 -8.95972e+04 1.33999e+06 2.95330e+02 1.74883e+02 Constr. rmsd 2.91606e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37560999 vol min/aver 0.358! load imb.: force 10.4% pme mesh/force 1.089 Step Time 37561000 75122.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46304e+03 2.43906e+04 1.78647e+04 1.93740e+02 3.46649e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63058e+04 -2.39471e+03 -2.58800e+05 6.23345e+02 -1.43887e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55528e+04 -8.83340e+04 1.34005e+06 2.97350e+02 8.02421e+02 Constr. rmsd 2.97545e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37561999 vol min/aver 0.347! load imb.: force 10.1% pme mesh/force 1.095 Step Time 37562000 75124.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28383e+03 2.44097e+04 1.78746e+04 2.14491e+02 3.45331e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63257e+04 -2.28745e+03 -2.59094e+05 6.04445e+02 -1.44215e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50920e+04 -8.91234e+04 1.34003e+06 2.94884e+02 6.45197e+02 Constr. rmsd 3.06208e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37562999 vol min/aver 0.352! load imb.: force 11.6% pme mesh/force 1.067 Step Time 37563000 75126.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46416e+03 2.43347e+04 1.77883e+04 1.83073e+02 3.51113e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62847e+04 -2.42669e+03 -2.58174e+05 5.92706e+02 -1.43442e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58696e+04 -8.75725e+04 1.33990e+06 2.99046e+02 2.52817e+02 Constr. rmsd 2.93445e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37563999 vol min/aver 0.347! load imb.: force 15.5% pme mesh/force 1.056 Step Time 37564000 75128.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37986e+03 2.45083e+04 1.76439e+04 1.43688e+02 3.42332e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64280e+04 -2.33749e+03 -2.58983e+05 6.20431e+02 -1.44173e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59825e+04 -8.81903e+04 1.33993e+06 2.99651e+02 -4.65065e+01 Constr. rmsd 3.12896e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37564999 vol min/aver 0.355! load imb.: force 7.3% pme mesh/force 1.093 Step Time 37565000 75130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52213e+03 2.44386e+04 1.77684e+04 1.70134e+02 3.43697e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61366e+04 -2.30688e+03 -2.59322e+05 6.01360e+02 -1.44555e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50458e+04 -8.95091e+04 1.34001e+06 2.94637e+02 8.37599e+01 Constr. rmsd 2.87625e-06 DD step 37565999 vol min/aver 0.331 load imb.: force 12.7% pme mesh/force 1.091 Step Time 37566000 75132.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55399e+03 2.46175e+04 1.80468e+04 2.49631e+02 3.54073e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61911e+04 -2.40026e+03 -2.58732e+05 6.51136e+02 -1.43281e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51264e+04 -8.81550e+04 1.34006e+06 2.95068e+02 2.01440e+02 Constr. rmsd 3.10728e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37566999 vol min/aver 0.362! load imb.: force 13.7% pme mesh/force 1.091 Step Time 37567000 75134.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52296e+03 2.41450e+04 1.78168e+04 2.26625e+02 3.36031e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63884e+04 -2.58762e+03 -2.58491e+05 6.57859e+02 -1.43961e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53405e+04 -8.86201e+04 1.33997e+06 2.96214e+02 -3.75313e+02 Constr. rmsd 3.06188e-06 DD step 37567999 vol min/aver 0.354 load imb.: force 9.9% pme mesh/force 1.119 Step Time 37568000 75136.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50858e+03 2.43618e+04 1.78235e+04 2.02570e+02 3.47292e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64993e+04 -1.78901e+03 -2.60196e+05 6.40283e+02 -1.44476e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54411e+04 -8.90353e+04 1.34006e+06 2.96753e+02 -3.04834e+00 Constr. rmsd 2.96420e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37568999 vol min/aver 0.353! load imb.: force 12.9% pme mesh/force 1.082 Step Time 37569000 75138.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46076e+03 2.45152e+04 1.78147e+04 1.85787e+02 3.38366e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65174e+04 -2.24865e+03 -2.60246e+05 6.32566e+02 -1.44985e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54182e+04 -8.95668e+04 1.34007e+06 2.96630e+02 -5.07321e+02 Constr. rmsd 3.02573e-06 DD step 37569999 vol min/aver 0.352 load imb.: force 11.7% pme mesh/force 1.081 Step Time 37570000 75140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33927e+03 2.39991e+04 1.78919e+04 1.71370e+02 3.50388e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65521e+04 -2.61455e+03 -2.59356e+05 6.56341e+02 -1.44857e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50912e+04 -8.97654e+04 1.34019e+06 2.94880e+02 6.57747e+01 Constr. rmsd 3.01168e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37570999 vol min/aver 0.343! load imb.: force 10.1% pme mesh/force 1.050 Step Time 37571000 75142.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64497e+03 2.39180e+04 1.77221e+04 2.07851e+02 3.33948e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62308e+04 -1.28570e+03 -2.61012e+05 6.09066e+02 -1.45626e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48614e+04 -9.07641e+04 1.34028e+06 2.93650e+02 5.37264e+02 Constr. rmsd 2.98669e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37571999 vol min/aver 0.343! load imb.: force 11.2% pme mesh/force 1.075 Step Time 37572000 75144.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62588e+03 2.43037e+04 1.77198e+04 1.43991e+02 3.32968e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63071e+04 -2.15477e+03 -2.60071e+05 6.21267e+02 -1.45175e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55851e+04 -8.95896e+04 1.34038e+06 2.97523e+02 -1.86214e+02 Constr. rmsd 3.03772e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 37572999 vol min/aver 0.318! load imb.: force 10.1% pme mesh/force 1.071 Step Time 37573000 75146.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24091e+03 2.43185e+04 1.79450e+04 1.57101e+02 3.53542e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63585e+04 -1.89497e+03 -2.60177e+05 6.27118e+02 -1.44890e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50466e+04 -8.98432e+04 1.34032e+06 2.94641e+02 2.96380e+02 Constr. rmsd 2.87322e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37573999 vol min/aver 0.333! load imb.: force 14.1% pme mesh/force 1.060 Step Time 37574000 75148.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49678e+03 2.42018e+04 1.78597e+04 1.86565e+02 3.39992e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63500e+04 -1.95097e+03 -2.59520e+05 5.67965e+02 -1.44408e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47915e+04 -8.96165e+04 1.34031e+06 2.93275e+02 -5.73643e+02 Constr. rmsd 2.98782e-06 DD step 37574999 vol min/aver 0.345 load imb.: force 11.5% pme mesh/force 1.047 Step Time 37575000 75150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49312e+03 2.45031e+04 1.78919e+04 1.96057e+02 3.39989e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60500e+04 -2.48222e+03 -2.58713e+05 6.00253e+02 -1.44061e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50150e+04 -8.90461e+04 1.34046e+06 2.94472e+02 -5.47840e+01 Constr. rmsd 2.99528e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37575999 vol min/aver 0.357! load imb.: force 13.2% pme mesh/force 1.071 Step Time 37576000 75152.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36709e+03 2.46640e+04 1.79085e+04 1.91985e+02 3.50489e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61833e+04 -1.95142e+03 -2.59054e+05 5.84258e+02 -1.43602e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46678e+04 -8.89340e+04 1.34043e+06 2.92613e+02 3.06545e+02 Constr. rmsd 2.99826e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 37576999 vol min/aver 0.343! load imb.: force 8.9% pme mesh/force 1.105 Step Time 37577000 75154.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55044e+03 2.45135e+04 1.78002e+04 1.68614e+02 3.40970e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59818e+04 -2.46176e+03 -2.59160e+05 6.12919e+02 -1.44585e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47847e+04 -8.98000e+04 1.34053e+06 2.93239e+02 -1.65723e+02 Constr. rmsd 2.94726e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 37577999 vol min/aver 0.345! load imb.: force 12.0% pme mesh/force 1.095 Step Time 37578000 75156.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51895e+03 2.40243e+04 1.79276e+04 1.94636e+02 3.48674e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61942e+04 -1.77676e+03 -2.60064e+05 6.28419e+02 -1.44866e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53794e+04 -8.94869e+04 1.34057e+06 2.96423e+02 2.67445e+02 Constr. rmsd 2.95373e-06 DD step 37578999 vol min/aver 0.347 load imb.: force 10.5% pme mesh/force 1.084 Step Time 37579000 75158.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45128e+03 2.43407e+04 1.77559e+04 1.79580e+02 3.31466e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59534e+04 -2.07389e+03 -2.59603e+05 5.81862e+02 -1.45099e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58239e+04 -8.92753e+04 1.34052e+06 2.98802e+02 -3.38685e+01 Constr. rmsd 3.01122e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37579999 vol min/aver 0.338! load imb.: force 11.3% pme mesh/force 1.082 Step Time 37580000 75160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48513e+03 2.42646e+04 1.79264e+04 1.94440e+02 3.40179e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61138e+04 -2.19252e+03 -2.59210e+05 5.93637e+02 -1.44423e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57754e+04 -8.86472e+04 1.34060e+06 2.98542e+02 -1.85625e+02 Constr. rmsd 2.99134e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37580999 vol min/aver 0.356! load imb.: force 9.5% pme mesh/force 1.115 Step Time 37581000 75162.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42876e+03 2.43921e+04 1.80179e+04 1.85446e+02 3.54008e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59874e+04 -2.26750e+03 -2.59506e+05 5.97971e+02 -1.44624e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58150e+04 -8.88085e+04 1.34064e+06 2.98754e+02 8.62627e+01 Constr. rmsd 2.98468e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37581999 vol min/aver 0.353! load imb.: force 10.5% pme mesh/force 1.092 Step Time 37582000 75164.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54158e+03 2.46878e+04 1.78588e+04 1.84620e+02 3.36851e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57432e+04 -2.29218e+03 -2.59126e+05 5.65648e+02 -1.44468e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59882e+04 -8.84799e+04 1.34066e+06 2.99681e+02 -3.94066e+02 Constr. rmsd 3.12181e-06 DD step 37582999 vol min/aver 0.327 load imb.: force 10.6% pme mesh/force 1.057 Step Time 37583000 75166.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43334e+03 2.45614e+04 1.79710e+04 1.86354e+02 3.35315e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59354e+04 -2.53285e+03 -2.59090e+05 6.47091e+02 -1.44535e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59104e+04 -8.86243e+04 1.34076e+06 2.99265e+02 -1.16914e+02 Constr. rmsd 2.90136e-06 DD step 37583999 vol min/aver 0.324 load imb.: force 9.2% pme mesh/force 1.111 Step Time 37584000 75168.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44912e+03 2.43046e+04 1.78148e+04 1.85818e+02 3.50881e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60298e+04 -2.29241e+03 -2.58892e+05 6.14712e+02 -1.44276e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47173e+04 -8.95591e+04 1.34089e+06 2.92878e+02 4.35927e+02 Constr. rmsd 2.96937e-06 DD step 37584999 vol min/aver 0.350 load imb.: force 10.9% pme mesh/force 1.083 Step Time 37585000 75170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52049e+03 2.44228e+04 1.77765e+04 1.41421e+02 3.43083e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60273e+04 -2.76188e+03 -2.58107e+05 6.09118e+02 -1.43940e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56115e+04 -8.83285e+04 1.34096e+06 2.97665e+02 5.30111e+01 Constr. rmsd 2.94288e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37585999 vol min/aver 0.347! load imb.: force 9.6% pme mesh/force 1.041 Step Time 37586000 75172.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53477e+03 2.47503e+04 1.77720e+04 2.11146e+02 3.42174e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60438e+04 -2.38046e+03 -2.58092e+05 5.92320e+02 -1.43146e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57042e+04 -8.74418e+04 1.34092e+06 2.98161e+02 1.79176e+02 Constr. rmsd 3.01395e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 37586999 vol min/aver 0.345! load imb.: force 8.3% pme mesh/force 1.084 Step Time 37587000 75174.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58174e+03 2.41619e+04 1.79064e+04 1.98825e+02 3.47024e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59200e+04 -2.60681e+03 -2.58667e+05 5.69894e+02 -1.44465e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56279e+04 -8.88366e+04 1.34103e+06 2.97753e+02 -3.69198e+02 Constr. rmsd 3.09027e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 37587999 vol min/aver 0.332! load imb.: force 10.6% pme mesh/force 1.065 Step Time 37588000 75176.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38961e+03 2.46412e+04 1.77793e+04 1.66176e+02 3.43250e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60729e+04 -1.80239e+03 -2.59740e+05 6.47973e+02 -1.44412e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56602e+04 -8.87523e+04 1.34108e+06 2.97926e+02 4.29221e+02 Constr. rmsd 2.85957e-06 DD step 37588999 vol min/aver 0.331 load imb.: force 8.6% pme mesh/force 1.057 Step Time 37589000 75178.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51609e+03 2.45118e+04 1.78434e+04 2.20967e+02 3.44311e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61176e+04 -2.12716e+03 -2.59225e+05 6.04167e+02 -1.44095e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54191e+04 -8.86754e+04 1.34106e+06 2.96635e+02 2.46797e+02 Constr. rmsd 3.06584e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37589999 vol min/aver 0.329! load imb.: force 12.3% pme mesh/force 1.043 Step Time 37590000 75180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44704e+03 2.44392e+04 1.78419e+04 1.75060e+02 3.41529e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63031e+04 -2.31718e+03 -2.59516e+05 6.49838e+02 -1.44562e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53293e+04 -8.92324e+04 1.34115e+06 2.96154e+02 2.87032e+02 Constr. rmsd 3.03673e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 37590999 vol min/aver 0.343! load imb.: force 14.4% pme mesh/force 1.085 Step Time 37591000 75182.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39310e+03 2.48399e+04 1.77672e+04 1.97718e+02 3.42434e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60004e+04 -2.80424e+03 -2.57987e+05 6.09756e+02 -1.43559e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53917e+04 -8.81676e+04 1.34116e+06 2.96488e+02 -2.27701e+02 Constr. rmsd 2.97532e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 37591999 vol min/aver 0.342! load imb.: force 8.7% pme mesh/force 1.071 Step Time 37592000 75184.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45110e+03 2.44338e+04 1.78386e+04 1.48578e+02 3.36523e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60421e+04 -2.77823e+03 -2.58422e+05 6.21197e+02 -1.44299e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53395e+04 -8.89598e+04 1.34101e+06 2.96209e+02 -3.94796e+02 Constr. rmsd 3.15766e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 37592999 vol min/aver 0.341! load imb.: force 12.4% pme mesh/force 1.071 Step Time 37593000 75186.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55649e+03 2.42163e+04 1.78774e+04 1.44793e+02 3.46562e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62031e+04 -2.48376e+03 -2.59214e+05 6.22927e+02 -1.44611e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49512e+04 -8.96600e+04 1.34108e+06 2.94130e+02 2.92816e+01 Constr. rmsd 2.97378e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 37593999 vol min/aver 0.352! load imb.: force 12.4% pme mesh/force 1.095 Step Time 37594000 75188.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61344e+03 2.44279e+04 1.80369e+04 1.80974e+02 3.49859e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61305e+04 -2.29183e+03 -2.58861e+05 6.44677e+02 -1.43620e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56328e+04 -8.79868e+04 1.34100e+06 2.97779e+02 1.46468e+02 Constr. rmsd 2.99739e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 37594999 vol min/aver 0.361! load imb.: force 11.8% pme mesh/force 1.049 Step Time 37595000 75190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48849e+03 2.47848e+04 1.79693e+04 1.65370e+02 3.37295e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61995e+04 -2.40131e+03 -2.58723e+05 6.05512e+02 -1.43538e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50487e+04 -8.84894e+04 1.34114e+06 2.94652e+02 -3.71731e+02 Constr. rmsd 3.09215e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37595999 vol min/aver 0.350! load imb.: force 10.5% pme mesh/force 1.096 Step Time 37596000 75192.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55020e+03 2.45516e+04 1.80139e+04 1.66419e+02 3.43124e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59158e+04 -2.66600e+03 -2.58336e+05 6.32328e+02 -1.43741e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51578e+04 -8.85831e+04 1.34109e+06 2.95236e+02 -3.24679e+02 Constr. rmsd 3.02245e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37596999 vol min/aver 0.354! load imb.: force 6.8% pme mesh/force 1.112 Step Time 37597000 75194.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48555e+03 2.45466e+04 1.79835e+04 1.83537e+02 3.40109e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59595e+04 -2.17842e+03 -2.58717e+05 6.63616e+02 -1.43672e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56044e+04 -8.80675e+04 1.34115e+06 2.97627e+02 -2.22345e+02 Constr. rmsd 3.03417e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37597999 vol min/aver 0.360! load imb.: force 11.7% pme mesh/force 1.089 Step Time 37598000 75196.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36887e+03 2.45854e+04 1.79008e+04 2.19623e+02 3.43957e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61801e+04 -2.57766e+03 -2.58126e+05 6.40539e+02 -1.43368e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61413e+04 -8.72269e+04 1.34126e+06 3.00500e+02 2.78083e+02 Constr. rmsd 3.10854e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37598999 vol min/aver 0.354! load imb.: force 19.9% pme mesh/force 1.062 Step Time 37599000 75198.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55959e+03 2.43248e+04 1.78531e+04 2.16940e+02 3.47495e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62131e+04 -2.42833e+03 -2.58385e+05 6.41677e+02 -1.43529e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53202e+04 -8.82088e+04 1.34124e+06 2.96105e+02 -6.58413e+02 Constr. rmsd 2.91272e-06 DD step 37599999 vol min/aver 0.360 load imb.: force 8.1% pme mesh/force 1.084 Step Time 37600000 75200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45933e+03 2.45944e+04 1.79123e+04 2.03294e+02 3.45958e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60581e+04 -1.89623e+03 -2.58705e+05 6.22884e+02 -1.43292e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51210e+04 -8.81706e+04 1.34137e+06 2.95039e+02 6.98137e+01 Constr. rmsd 3.05307e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37600999 vol min/aver 0.335! load imb.: force 11.4% pme mesh/force 1.100 Step Time 37601000 75202.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36690e+03 2.41468e+04 1.79093e+04 1.75891e+02 3.44599e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61785e+04 -2.21916e+03 -2.58899e+05 6.14249e+02 -1.44280e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54600e+04 -8.88201e+04 1.34121e+06 2.96854e+02 -6.43465e+02 Constr. rmsd 3.11511e-06 DD step 37601999 vol min/aver 0.344 load imb.: force 11.8% pme mesh/force 1.073 Step Time 37602000 75204.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47723e+03 2.45205e+04 1.80017e+04 1.87315e+02 3.41272e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60535e+04 -2.65607e+03 -2.58541e+05 6.23810e+02 -1.43921e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50996e+04 -8.88209e+04 1.34127e+06 2.94925e+02 5.07696e+01 Constr. rmsd 3.03766e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37602999 vol min/aver 0.363! load imb.: force 11.2% pme mesh/force 1.084 Step Time 37603000 75206.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44246e+03 2.44758e+04 1.79935e+04 2.24138e+02 3.51849e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60048e+04 -1.96650e+03 -2.58962e+05 6.09997e+02 -1.43659e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57644e+04 -8.78949e+04 1.34139e+06 2.98483e+02 3.08008e+02 Constr. rmsd 3.06133e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37603999 vol min/aver 0.358! load imb.: force 8.2% pme mesh/force 1.126 Step Time 37604000 75208.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41402e+03 2.46780e+04 1.80580e+04 2.13879e+02 3.51747e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58971e+04 -2.24160e+03 -2.58172e+05 5.97180e+02 -1.43038e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58802e+04 -8.71577e+04 1.34145e+06 2.99103e+02 -5.55686e+00 Constr. rmsd 2.98974e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 37604999 vol min/aver 0.343! load imb.: force 10.8% pme mesh/force 1.083 Step Time 37605000 75210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42984e+03 2.47057e+04 1.78363e+04 1.60301e+02 3.44111e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62622e+04 -1.98771e+03 -2.58580e+05 5.89682e+02 -1.43142e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58583e+04 -8.72839e+04 1.34153e+06 2.98986e+02 4.78590e+02 Constr. rmsd 2.91891e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37605999 vol min/aver 0.349! load imb.: force 9.7% pme mesh/force 1.117 Step Time 37606000 75212.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49683e+03 2.43916e+04 1.77352e+04 1.90511e+02 3.49672e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60250e+04 -2.72642e+03 -2.58490e+05 5.89511e+02 -1.44291e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56903e+04 -8.86008e+04 1.34152e+06 2.98087e+02 2.34399e+02 Constr. rmsd 2.92166e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37606999 vol min/aver 0.341! load imb.: force 10.8% pme mesh/force 1.107 Step Time 37607000 75214.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56635e+03 2.42593e+04 1.79432e+04 1.76636e+02 3.41200e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62209e+04 -2.38040e+03 -2.59078e+05 6.07234e+02 -1.44273e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63814e+04 -8.78911e+04 1.34154e+06 3.01786e+02 9.08667e+01 Constr. rmsd 3.06042e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37607999 vol min/aver 0.343! load imb.: force 11.1% pme mesh/force 1.105 Step Time 37608000 75216.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62240e+03 2.44285e+04 1.79004e+04 1.54087e+02 3.43003e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61733e+04 -1.76129e+03 -2.59331e+05 5.98629e+02 -1.43785e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53422e+04 -8.84425e+04 1.34161e+06 2.96224e+02 1.73148e+02 Constr. rmsd 2.97822e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37608999 vol min/aver 0.338! load imb.: force 12.4% pme mesh/force 1.080 Step Time 37609000 75218.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41908e+03 2.43918e+04 1.79301e+04 1.62820e+02 3.46830e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60189e+04 -2.09270e+03 -2.59042e+05 5.82989e+02 -1.44161e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55851e+04 -8.85758e+04 1.34166e+06 2.97523e+02 1.27102e+02 Constr. rmsd 3.10815e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 37609999 vol min/aver 0.339! load imb.: force 13.2% pme mesh/force 1.103 Step Time 37610000 75220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48395e+03 2.45115e+04 1.79037e+04 1.90380e+02 3.46266e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61025e+04 -2.69843e+03 -2.58574e+05 6.12232e+02 -1.44005e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59002e+04 -8.81051e+04 1.34178e+06 2.99210e+02 5.42178e+01 Constr. rmsd 3.07680e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 37610999 vol min/aver 0.345! load imb.: force 9.1% pme mesh/force 1.142 Step Time 37611000 75222.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35346e+03 2.43601e+04 1.79628e+04 1.49768e+02 3.52344e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60172e+04 -2.22831e+03 -2.58530e+05 5.91006e+02 -1.43800e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58990e+04 -8.79012e+04 1.34178e+06 2.99204e+02 2.20677e+02 Constr. rmsd 2.97693e-06 DD step 37611999 vol min/aver 0.334 load imb.: force 11.0% pme mesh/force 1.109 Step Time 37612000 75224.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54681e+03 2.41693e+04 1.80162e+04 2.18032e+02 3.44087e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60911e+04 -2.46615e+03 -2.58465e+05 5.84811e+02 -1.43864e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53880e+04 -8.84762e+04 1.34179e+06 2.96468e+02 -8.80240e+01 Constr. rmsd 3.01775e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37612999 vol min/aver 0.333! load imb.: force 10.6% pme mesh/force 1.074 Step Time 37613000 75226.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46457e+03 2.43150e+04 1.76098e+04 1.62833e+02 3.23100e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60612e+04 -2.27532e+03 -2.58867e+05 6.00031e+02 -1.44698e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53563e+04 -8.93416e+04 1.34189e+06 2.96299e+02 -2.96410e+02 Constr. rmsd 3.06682e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37613999 vol min/aver 0.333! load imb.: force 11.1% pme mesh/force 1.099 Step Time 37614000 75228.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40258e+03 2.42594e+04 1.80142e+04 1.55825e+02 3.38436e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60273e+04 -1.86853e+03 -2.59595e+05 5.89435e+02 -1.44631e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43657e+04 -9.02649e+04 1.34200e+06 2.90997e+02 4.48334e+02 Constr. rmsd 2.93456e-06 DD step 37614999 vol min/aver 0.329 load imb.: force 10.8% pme mesh/force 1.072 Step Time 37615000 75230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54926e+03 2.45685e+04 1.79834e+04 1.97824e+02 3.32948e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56553e+04 -2.66911e+03 -2.58807e+05 6.16297e+02 -1.44576e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47911e+04 -8.97849e+04 1.34208e+06 2.93273e+02 -2.02172e+02 Constr. rmsd 3.01122e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37615999 vol min/aver 0.334! load imb.: force 11.9% pme mesh/force 1.091 Step Time 37616000 75232.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50770e+03 2.43166e+04 1.79881e+04 1.85687e+02 3.38642e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60301e+04 -3.11175e+03 -2.58023e+05 6.05004e+02 -1.44115e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51705e+04 -8.89441e+04 1.34207e+06 2.95304e+02 -3.13116e+02 Constr. rmsd 2.92152e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 37616999 vol min/aver 0.344! load imb.: force 12.0% pme mesh/force 1.059 Step Time 37617000 75234.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46773e+03 2.43792e+04 1.79809e+04 1.88690e+02 3.41298e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57993e+04 -2.31283e+03 -2.59072e+05 6.22131e+02 -1.44534e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53615e+04 -8.91726e+04 1.34209e+06 2.96327e+02 2.35472e+02 Constr. rmsd 3.03455e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 37617999 vol min/aver 0.328! load imb.: force 10.8% pme mesh/force 1.076 Step Time 37618000 75236.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37193e+03 2.46253e+04 1.78388e+04 2.04045e+02 3.38341e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60837e+04 -2.49557e+03 -2.58878e+05 5.92004e+02 -1.44275e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51836e+04 -8.90912e+04 1.34216e+06 2.95375e+02 1.89382e+02 Constr. rmsd 2.85665e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37618999 vol min/aver 0.341! load imb.: force 12.5% pme mesh/force 1.102 Step Time 37619000 75238.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37381e+03 2.40950e+04 1.78932e+04 1.82232e+02 3.37957e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58887e+04 -2.08119e+03 -2.59246e+05 5.88611e+02 -1.44926e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52799e+04 -8.96464e+04 1.34210e+06 2.95890e+02 9.08708e+01 Constr. rmsd 2.87187e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 37619999 vol min/aver 0.338! load imb.: force 11.1% pme mesh/force 1.071 Step Time 37620000 75240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42366e+03 2.41037e+04 1.78430e+04 1.87417e+02 3.45461e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57464e+04 -2.45857e+03 -2.58155e+05 5.76972e+02 -1.44278e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54163e+04 -8.88615e+04 1.34214e+06 2.96620e+02 -4.69636e+02 Constr. rmsd 3.05874e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 37620999 vol min/aver 0.318! load imb.: force 16.8% pme mesh/force 1.063 Step Time 37621000 75242.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59375e+03 2.43179e+04 1.78147e+04 2.22034e+02 3.47062e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59482e+04 -2.48209e+03 -2.58642e+05 6.28433e+02 -1.44128e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51841e+04 -8.89443e+04 1.34229e+06 2.95377e+02 -9.98250e+00 Constr. rmsd 3.00285e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37621999 vol min/aver 0.303! load imb.: force 9.7% pme mesh/force 1.093 Step Time 37622000 75244.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37417e+03 2.40558e+04 1.76817e+04 1.96887e+02 3.40904e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61251e+04 -2.77519e+03 -2.59162e+05 6.25063e+02 -1.45469e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51103e+04 -9.03590e+04 1.34226e+06 2.94982e+02 -1.79105e+02 Constr. rmsd 2.93030e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37622999 vol min/aver 0.281! load imb.: force 10.2% pme mesh/force 1.063 Step Time 37623000 75246.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43643e+03 2.38920e+04 1.78144e+04 1.57269e+02 3.42915e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62264e+04 -2.09987e+03 -2.59367e+05 6.17892e+02 -1.44893e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45838e+04 -9.03096e+04 1.34225e+06 2.92164e+02 -1.55947e+02 Constr. rmsd 3.09689e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37623999 vol min/aver 0.302! load imb.: force 9.3% pme mesh/force 1.092 Step Time 37624000 75248.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35638e+03 2.39903e+04 1.77904e+04 2.09028e+02 3.40920e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58096e+04 -2.71295e+03 -2.57938e+05 6.31942e+02 -1.44454e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51184e+04 -8.93356e+04 1.34227e+06 2.95025e+02 2.20249e+02 Constr. rmsd 3.17682e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37624999 vol min/aver 0.301! load imb.: force 9.0% pme mesh/force 1.129 Step Time 37625000 75250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33665e+03 2.42500e+04 1.78913e+04 2.14380e+02 3.40089e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59111e+04 -1.95853e+03 -2.60005e+05 5.84835e+02 -1.45375e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50296e+04 -9.03450e+04 1.34232e+06 2.94550e+02 3.66709e+02 Constr. rmsd 3.01464e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37625999 vol min/aver 0.331! load imb.: force 9.4% pme mesh/force 1.092 Step Time 37626000 75252.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50250e+03 2.45794e+04 1.79468e+04 1.87956e+02 3.28886e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58612e+04 -1.85938e+03 -2.59530e+05 5.88851e+02 -1.44433e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53359e+04 -8.90975e+04 1.34237e+06 2.96189e+02 -2.49336e+02 Constr. rmsd 3.12936e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 37626999 vol min/aver 0.328! load imb.: force 10.8% pme mesh/force 1.085 Step Time 37627000 75254.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60530e+03 2.42783e+04 1.79395e+04 1.48361e+02 3.46483e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62016e+04 -2.85961e+03 -2.58424e+05 6.24949e+02 -1.44021e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46074e+04 -8.94137e+04 1.34229e+06 2.92290e+02 -3.19471e+02 Constr. rmsd 3.00346e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37627999 vol min/aver 0.321! load imb.: force 9.5% pme mesh/force 1.083 Step Time 37628000 75256.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33954e+03 2.43727e+04 1.78490e+04 1.23757e+02 3.43210e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60692e+04 -2.22087e+03 -2.59478e+05 6.39750e+02 -1.44873e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55900e+04 -8.92826e+04 1.34244e+06 2.97549e+02 7.97559e+00 Constr. rmsd 3.02779e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 37628999 vol min/aver 0.325! load imb.: force 11.4% pme mesh/force 1.101 Step Time 37629000 75258.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37040e+03 2.42059e+04 1.79113e+04 2.37184e+02 3.43765e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60873e+04 -2.30119e+03 -2.59114e+05 6.05920e+02 -1.44560e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51131e+04 -8.94465e+04 1.34245e+06 2.94997e+02 -7.51968e+01 Constr. rmsd 3.07047e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37629999 vol min/aver 0.348! load imb.: force 10.2% pme mesh/force 1.113 Step Time 37630000 75260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60326e+03 2.43382e+04 1.79647e+04 2.05358e+02 3.41718e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58162e+04 -2.15216e+03 -2.59333e+05 6.36206e+02 -1.44504e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49692e+04 -8.95345e+04 1.34256e+06 2.94227e+02 -3.86431e+02 Constr. rmsd 3.04948e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37630999 vol min/aver 0.326! load imb.: force 10.8% pme mesh/force 1.084 Step Time 37631000 75262.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43651e+03 2.45146e+04 1.80366e+04 1.63086e+02 3.47587e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59306e+04 -2.52756e+03 -2.58876e+05 6.24156e+02 -1.44222e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60179e+04 -8.82044e+04 1.34262e+06 2.99840e+02 5.37317e+01 Constr. rmsd 3.12547e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37631999 vol min/aver 0.326! load imb.: force 12.8% pme mesh/force 1.072 Step Time 37632000 75264.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66824e+03 2.39102e+04 1.79376e+04 1.90625e+02 3.51431e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62842e+04 -1.88192e+03 -2.59775e+05 6.05746e+02 -1.44546e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55827e+04 -8.89635e+04 1.34276e+06 2.97511e+02 -6.28059e+01 Constr. rmsd 2.91738e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37632999 vol min/aver 0.330! load imb.: force 7.5% pme mesh/force 1.112 Step Time 37633000 75266.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37971e+03 2.41786e+04 1.78109e+04 1.48802e+02 3.41902e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61576e+04 -2.57430e+03 -2.59231e+05 6.21756e+02 -1.45089e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48559e+04 -9.02333e+04 1.34280e+06 2.93620e+02 1.65413e+01 Constr. rmsd 2.98655e-06 DD step 37633999 vol min/aver 0.343 load imb.: force 7.9% pme mesh/force 1.091 Step Time 37634000 75268.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38907e+03 2.41796e+04 1.78540e+04 2.09868e+02 3.48393e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62747e+04 -2.10292e+03 -2.60058e+05 6.12715e+02 -1.45157e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47578e+04 -9.03988e+04 1.34279e+06 2.93095e+02 4.28067e+02 Constr. rmsd 3.07363e-06 DD step 37634999 vol min/aver 0.356 load imb.: force 10.7% pme mesh/force 1.114 Step Time 37635000 75270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53685e+03 2.45788e+04 1.78154e+04 1.87929e+02 3.54774e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62488e+04 -2.08326e+03 -2.59073e+05 6.07729e+02 -1.43633e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48712e+04 -8.87618e+04 1.34277e+06 2.93702e+02 4.29365e+02 Constr. rmsd 3.05494e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37635999 vol min/aver 0.346! load imb.: force 12.7% pme mesh/force 1.066 Step Time 37636000 75272.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52660e+03 2.44406e+04 1.78816e+04 1.63964e+02 3.48408e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62662e+04 -1.82250e+03 -2.59665e+05 6.31322e+02 -1.44093e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51474e+04 -8.89460e+04 1.34272e+06 2.95180e+02 6.58712e+02 Constr. rmsd 2.90468e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37636999 vol min/aver 0.340! load imb.: force 12.4% pme mesh/force 1.088 Step Time 37637000 75274.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58034e+03 2.44932e+04 1.80532e+04 2.23354e+02 3.45030e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62435e+04 -2.24093e+03 -2.59162e+05 5.73470e+02 -1.43785e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53978e+04 -8.83874e+04 1.34278e+06 2.96521e+02 -1.96229e+02 Constr. rmsd 2.96343e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37637999 vol min/aver 0.319! load imb.: force 10.3% pme mesh/force 1.106 Step Time 37638000 75276.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43597e+03 2.45685e+04 1.79011e+04 1.87762e+02 3.35901e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59618e+04 -2.19918e+03 -2.58995e+05 6.33327e+02 -1.44147e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47025e+04 -8.94440e+04 1.34282e+06 2.92799e+02 2.19805e+02 Constr. rmsd 2.92906e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37638999 vol min/aver 0.338! load imb.: force 10.0% pme mesh/force 1.115 Step Time 37639000 75278.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31185e+03 2.40209e+04 1.77922e+04 1.67402e+02 3.47596e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63011e+04 -1.93738e+03 -2.59927e+05 6.22659e+02 -1.45172e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57919e+04 -8.93800e+04 1.34285e+06 2.98631e+02 7.36111e+02 Constr. rmsd 2.91588e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37639999 vol min/aver 0.342! load imb.: force 9.5% pme mesh/force 1.116 Step Time 37640000 75280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63547e+03 2.41935e+04 1.78206e+04 1.47011e+02 3.41742e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62624e+04 -2.47171e+03 -2.58684e+05 6.18453e+02 -1.44061e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56969e+04 -8.83641e+04 1.34279e+06 2.98122e+02 -1.38231e+02 Constr. rmsd 3.05315e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37640999 vol min/aver 0.342! load imb.: force 10.5% pme mesh/force 1.096 Step Time 37641000 75282.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36490e+03 2.41783e+04 1.78218e+04 1.77765e+02 3.35756e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62240e+04 -2.11310e+03 -2.59107e+05 6.17270e+02 -1.44478e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52257e+04 -8.92525e+04 1.34275e+06 2.95600e+02 -1.98906e+02 Constr. rmsd 2.90328e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37641999 vol min/aver 0.331! load imb.: force 8.3% pme mesh/force 1.110 Step Time 37642000 75284.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47181e+03 2.41396e+04 1.78113e+04 2.36760e+02 3.44093e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62551e+04 -2.53781e+03 -2.59294e+05 6.46121e+02 -1.44830e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49248e+04 -8.99054e+04 1.34298e+06 2.93989e+02 -2.42904e+02 Constr. rmsd 2.99588e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37642999 vol min/aver 0.337! load imb.: force 12.5% pme mesh/force 1.074 Step Time 37643000 75286.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29840e+03 2.40358e+04 1.79723e+04 2.09244e+02 3.34550e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61639e+04 -2.72637e+03 -2.58994e+05 6.23900e+02 -1.45072e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45673e+04 -9.05044e+04 1.34309e+06 2.92075e+02 -5.26049e+02 Constr. rmsd 2.79896e-06 DD step 37643999 vol min/aver 0.326 load imb.: force 11.0% pme mesh/force 1.114 Step Time 37644000 75288.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50750e+03 2.42983e+04 1.78771e+04 1.49229e+02 3.39295e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61667e+04 -1.85773e+03 -2.60403e+05 6.13037e+02 -1.45256e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51613e+04 -9.00945e+04 1.34309e+06 2.95255e+02 3.96433e+02 Constr. rmsd 2.91285e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37644999 vol min/aver 0.326! load imb.: force 9.5% pme mesh/force 1.098 Step Time 37645000 75290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41768e+03 2.48007e+04 1.80994e+04 1.97704e+02 3.42064e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60212e+04 -2.98843e+03 -2.58229e+05 6.75857e+02 -1.43585e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50607e+04 -8.85239e+04 1.34302e+06 2.94717e+02 -3.36481e+02 Constr. rmsd 2.98318e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37645999 vol min/aver 0.349! load imb.: force 9.6% pme mesh/force 1.107 Step Time 37646000 75292.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37323e+03 2.43664e+04 1.79674e+04 2.08233e+02 3.53807e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62358e+04 -2.38660e+03 -2.58648e+05 6.06533e+02 -1.43739e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53264e+04 -8.84125e+04 1.34299e+06 2.96139e+02 -6.80458e+01 Constr. rmsd 2.89648e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37646999 vol min/aver 0.318! load imb.: force 9.4% pme mesh/force 1.089 Step Time 37647000 75294.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44863e+03 2.41127e+04 1.81284e+04 1.92541e+02 3.54866e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63901e+04 -2.64624e+03 -2.58573e+05 6.11065e+02 -1.43787e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52231e+04 -8.85642e+04 1.34302e+06 2.95586e+02 -1.75873e+02 Constr. rmsd 3.08942e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37647999 vol min/aver 0.351! load imb.: force 13.7% pme mesh/force 1.104 Step Time 37648000 75296.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54894e+03 2.46529e+04 1.80213e+04 1.96208e+02 3.33117e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62041e+04 -1.73062e+03 -2.59228e+05 6.33941e+02 -1.43370e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55594e+04 -8.78105e+04 1.34315e+06 2.97386e+02 3.88514e+01 Constr. rmsd 2.99819e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37648999 vol min/aver 0.356! load imb.: force 10.8% pme mesh/force 1.109 Step Time 37649000 75298.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55873e+03 2.39978e+04 1.80140e+04 2.09326e+02 3.46629e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62281e+04 -2.46522e+03 -2.58935e+05 5.91213e+02 -1.44335e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58926e+04 -8.84423e+04 1.34319e+06 2.99170e+02 -1.65333e+02 Constr. rmsd 3.15467e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37649999 vol min/aver 0.351! load imb.: force 10.2% pme mesh/force 1.127 Step Time 37650000 75300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59367e+03 2.43582e+04 1.80119e+04 1.93218e+02 3.41436e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62300e+04 -2.36091e+03 -2.58801e+05 6.33194e+02 -1.43728e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55964e+04 -8.81313e+04 1.34327e+06 2.97584e+02 1.90990e+00 Constr. rmsd 2.90769e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37650999 vol min/aver 0.346! load imb.: force 12.2% pme mesh/force 1.110 Step Time 37651000 75302.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45803e+03 2.43149e+04 1.79418e+04 1.61426e+02 3.38008e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60034e+04 -2.52577e+03 -2.58373e+05 6.13578e+02 -1.44025e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52444e+04 -8.87808e+04 1.34333e+06 2.95700e+02 1.01635e+02 Constr. rmsd 3.05339e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37651999 vol min/aver 0.333! load imb.: force 9.6% pme mesh/force 1.086 Step Time 37652000 75304.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63142e+03 2.47218e+04 1.80650e+04 1.85200e+02 3.50719e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59935e+04 -2.61799e+03 -2.58365e+05 6.52853e+02 -1.43226e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48772e+04 -8.83489e+04 1.34339e+06 2.93734e+02 3.53526e+02 Constr. rmsd 2.83431e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 37652999 vol min/aver 0.352! load imb.: force 11.8% pme mesh/force 1.117 Step Time 37653000 75306.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47219e+03 2.43167e+04 1.79399e+04 2.04933e+02 3.41067e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62503e+04 -2.47347e+03 -2.58501e+05 5.93429e+02 -1.43786e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59423e+04 -8.78442e+04 1.34340e+06 2.99435e+02 1.00799e+02 Constr. rmsd 3.12287e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37653999 vol min/aver 0.346! load imb.: force 10.8% pme mesh/force 1.081 Step Time 37654000 75308.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43160e+03 2.46070e+04 1.80948e+04 2.00751e+02 3.34347e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61741e+04 -2.48065e+03 -2.58156e+05 6.49171e+02 -1.43135e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54344e+04 -8.77009e+04 1.34352e+06 2.96717e+02 -4.35450e+01 Constr. rmsd 2.94626e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37654999 vol min/aver 0.379! load imb.: force 11.2% pme mesh/force 1.110 Step Time 37655000 75310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38272e+03 2.43642e+04 1.78555e+04 1.90536e+02 3.57390e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64383e+04 -3.21558e+03 -2.58452e+05 5.85679e+02 -1.44277e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47757e+04 -8.95014e+04 1.34350e+06 2.93191e+02 -2.96320e+02 Constr. rmsd 3.04646e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 37655999 vol min/aver 0.341! load imb.: force 11.2% pme mesh/force 1.137 Step Time 37656000 75312.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46419e+03 2.43376e+04 1.77964e+04 1.77891e+02 3.43922e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62048e+04 -2.15157e+03 -2.59069e+05 5.99886e+02 -1.44200e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53604e+04 -8.88399e+04 1.34357e+06 2.96320e+02 3.62335e+02 Constr. rmsd 2.95376e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37656999 vol min/aver 0.365! load imb.: force 9.4% pme mesh/force 1.145 Step Time 37657000 75314.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55077e+03 2.44182e+04 1.78828e+04 1.71562e+02 3.54624e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64912e+04 -1.94918e+03 -2.59649e+05 6.33818e+02 -1.43904e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57940e+04 -8.81097e+04 1.34342e+06 2.98642e+02 -1.44373e+02 Constr. rmsd 3.08100e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37657999 vol min/aver 0.362! load imb.: force 9.8% pme mesh/force 1.125 Step Time 37658000 75316.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39703e+03 2.44165e+04 1.79512e+04 1.88168e+02 3.42148e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61685e+04 -2.95029e+03 -2.58319e+05 6.42708e+02 -1.44083e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48924e+04 -8.91911e+04 1.34357e+06 2.93816e+02 1.88201e+02 Constr. rmsd 2.94884e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37658999 vol min/aver 0.345! load imb.: force 10.6% pme mesh/force 1.120 Step Time 37659000 75318.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66183e+03 2.42898e+04 1.78401e+04 1.65295e+02 3.40486e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61228e+04 -2.01909e+03 -2.59686e+05 6.19670e+02 -1.44600e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54317e+04 -8.91688e+04 1.34348e+06 2.96702e+02 -7.25719e+02 Constr. rmsd 2.95430e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37659999 vol min/aver 0.329! load imb.: force 11.8% pme mesh/force 1.066 Step Time 37660000 75320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42580e+03 2.41235e+04 1.79952e+04 2.04104e+02 3.40776e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61344e+04 -2.21932e+03 -2.59361e+05 6.02694e+02 -1.44687e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51354e+04 -8.95512e+04 1.34355e+06 2.95116e+02 -1.13134e+02 Constr. rmsd 3.15403e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37660999 vol min/aver 0.345! load imb.: force 14.9% pme mesh/force 1.034 Step Time 37661000 75322.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55734e+03 2.46018e+04 1.80031e+04 2.04964e+02 3.51843e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64551e+04 -2.39542e+03 -2.59136e+05 6.38961e+02 -1.43552e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57666e+04 -8.77852e+04 1.34368e+06 2.98495e+02 1.86319e+02 Constr. rmsd 3.00853e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37661999 vol min/aver 0.348! load imb.: force 10.3% pme mesh/force 1.077 Step Time 37662000 75324.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50441e+03 2.45897e+04 1.80928e+04 2.06383e+02 3.42538e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63141e+04 -1.79979e+03 -2.59027e+05 5.73115e+02 -1.43121e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53519e+04 -8.77692e+04 1.34368e+06 2.96275e+02 -1.12619e+02 Constr. rmsd 3.06464e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 37662999 vol min/aver 0.364! load imb.: force 8.8% pme mesh/force 1.112 Step Time 37663000 75326.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53803e+03 2.44380e+04 1.80533e+04 2.27567e+02 3.36907e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61675e+04 -2.85537e+03 -2.58202e+05 6.29409e+02 -1.43634e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52788e+04 -8.83555e+04 1.34393e+06 2.95884e+02 -3.32208e+02 Constr. rmsd 3.01105e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 37663999 vol min/aver 0.350! load imb.: force 11.4% pme mesh/force 1.086 Step Time 37664000 75328.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47386e+03 2.45636e+04 1.81249e+04 1.63113e+02 3.43193e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63235e+04 -1.56057e+03 -2.59499e+05 6.36508e+02 -1.43342e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52447e+04 -8.80977e+04 1.34399e+06 2.95701e+02 5.81584e+02 Constr. rmsd 2.96824e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37664999 vol min/aver 0.346! load imb.: force 11.4% pme mesh/force 1.048 Step Time 37665000 75330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46638e+03 2.43949e+04 1.82018e+04 2.12087e+02 3.45245e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63572e+04 -2.32424e+03 -2.59016e+05 6.03931e+02 -1.43651e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53050e+04 -8.83461e+04 1.34407e+06 2.96024e+02 -1.56006e+02 Constr. rmsd 3.05547e-06 DD step 37665999 vol min/aver 0.344 load imb.: force 12.1% pme mesh/force 1.039 Step Time 37666000 75332.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51225e+03 2.44524e+04 1.81529e+04 2.03687e+02 3.44519e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62434e+04 -2.72298e+03 -2.58759e+05 5.91398e+02 -1.43881e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54616e+04 -8.84191e+04 1.34406e+06 2.96862e+02 6.10910e+01 Constr. rmsd 3.01652e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37666999 vol min/aver 0.339! load imb.: force 10.2% pme mesh/force 1.107 Step Time 37667000 75334.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63901e+03 2.46869e+04 1.80178e+04 2.00915e+02 3.36603e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61547e+04 -2.12374e+03 -2.58699e+05 6.22275e+02 -1.43135e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56535e+04 -8.74814e+04 1.34394e+06 2.97890e+02 -3.25602e+02 Constr. rmsd 2.99572e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37667999 vol min/aver 0.322! load imb.: force 11.3% pme mesh/force 1.089 Step Time 37668000 75336.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51811e+03 2.45281e+04 1.79588e+04 1.82984e+02 3.40176e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62254e+04 -2.57009e+03 -2.58840e+05 6.82395e+02 -1.43912e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47891e+04 -8.91233e+04 1.34400e+06 2.93263e+02 -3.75896e+02 Constr. rmsd 2.94820e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37668999 vol min/aver 0.296! load imb.: force 10.7% pme mesh/force 1.076 Step Time 37669000 75338.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48846e+03 2.45676e+04 1.80020e+04 1.83967e+02 3.46781e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64469e+04 -1.73023e+03 -2.59413e+05 6.28001e+02 -1.43358e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53727e+04 -8.79853e+04 1.34403e+06 2.96386e+02 3.93041e+02 Constr. rmsd 2.97241e-06 DD step 37669999 vol min/aver 0.296 load imb.: force 11.7% pme mesh/force 1.057 Step Time 37670000 75340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59621e+03 2.43361e+04 1.80111e+04 1.62109e+02 3.40940e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63291e+04 -1.59733e+03 -2.59933e+05 6.18925e+02 -1.44067e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48329e+04 -8.92343e+04 1.34408e+06 2.93497e+02 1.68730e+02 Constr. rmsd 2.94875e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37670999 vol min/aver 0.288! load imb.: force 12.5% pme mesh/force 1.091 Step Time 37671000 75342.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50803e+03 2.38721e+04 1.80008e+04 1.84157e+02 3.35282e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62881e+04 -2.03569e+03 -2.59680e+05 5.99056e+02 -1.44911e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47010e+04 -9.02102e+04 1.34409e+06 2.92791e+02 1.87240e+02 Constr. rmsd 3.01333e-06 DD step 37671999 vol min/aver 0.264 load imb.: force 11.0% pme mesh/force 1.064 Step Time 37672000 75344.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43513e+03 2.40138e+04 1.81734e+04 1.70472e+02 3.53137e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64764e+04 -1.66353e+03 -2.59606e+05 6.41196e+02 -1.43827e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48998e+04 -8.89276e+04 1.34398e+06 2.93855e+02 7.10406e+01 Constr. rmsd 3.03777e-06 DD step 37672999 vol min/aver 0.272 load imb.: force 10.2% pme mesh/force 1.113 Step Time 37673000 75346.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42022e+03 2.43532e+04 1.81317e+04 2.31415e+02 3.43969e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62739e+04 -1.96280e+03 -2.59334e+05 6.16222e+02 -1.43831e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61406e+04 -8.76902e+04 1.34401e+06 3.00497e+02 -2.68569e+02 Constr. rmsd 2.92452e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37673999 vol min/aver 0.257! load imb.: force 11.8% pme mesh/force 1.103 Step Time 37674000 75348.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57863e+03 2.45879e+04 1.81876e+04 2.27064e+02 3.29459e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61552e+04 -2.80674e+03 -2.58113e+05 5.96399e+02 -1.43292e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61019e+04 -8.71903e+04 1.34402e+06 3.00289e+02 -5.41622e+02 Constr. rmsd 2.94359e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37674999 vol min/aver 0.253! load imb.: force 10.9% pme mesh/force 1.068 Step Time 37675000 75350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26621e+03 2.44373e+04 1.78054e+04 1.56691e+02 3.47813e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63075e+04 -2.46933e+03 -2.57828e+05 5.98052e+02 -1.43248e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52566e+04 -8.79911e+04 1.34401e+06 2.95765e+02 1.21881e+02 Constr. rmsd 3.03012e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37675999 vol min/aver 0.287! load imb.: force 8.8% pme mesh/force 1.059 Step Time 37676000 75352.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61379e+03 2.43360e+04 1.80078e+04 1.65177e+02 3.35457e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62429e+04 -2.05931e+03 -2.59402e+05 6.00499e+02 -1.44141e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49429e+04 -8.91982e+04 1.34417e+06 2.94086e+02 -4.51582e+02 Constr. rmsd 2.88547e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37676999 vol min/aver 0.271! load imb.: force 11.5% pme mesh/force 1.055 Step Time 37677000 75354.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63627e+03 2.45148e+04 1.79605e+04 1.58772e+02 3.37604e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60596e+04 -1.29508e+03 -2.60190e+05 6.43214e+02 -1.44136e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53481e+04 -8.87878e+04 1.34433e+06 2.96255e+02 -5.87772e+01 Constr. rmsd 2.81777e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37677999 vol min/aver 0.294! load imb.: force 11.1% pme mesh/force 1.056 Step Time 37678000 75356.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44804e+03 2.42824e+04 1.81355e+04 1.89102e+02 3.46207e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60278e+04 -2.46555e+03 -2.58605e+05 6.18507e+02 -1.43907e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50699e+04 -8.88375e+04 1.34432e+06 2.94766e+02 -8.22499e+01 Constr. rmsd 2.96628e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37678999 vol min/aver 0.308! load imb.: force 9.3% pme mesh/force 1.091 Step Time 37679000 75358.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46970e+03 2.47370e+04 1.79828e+04 1.89669e+02 3.29008e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59377e+04 -2.24346e+03 -2.58457e+05 6.00977e+02 -1.43493e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55413e+04 -8.79515e+04 1.34431e+06 2.97289e+02 9.83102e+01 Constr. rmsd 2.98129e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37679999 vol min/aver 0.315! load imb.: force 11.7% pme mesh/force 1.063 Step Time 37680000 75360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34208e+03 2.43189e+04 1.80165e+04 1.76858e+02 3.51751e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61159e+04 -2.44794e+03 -2.58662e+05 5.90876e+02 -1.44031e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49539e+04 -8.90770e+04 1.34440e+06 2.94145e+02 3.48847e+02 Constr. rmsd 2.94456e-06 DD step 37680999 vol min/aver 0.330 load imb.: force 9.2% pme mesh/force 1.085 Step Time 37681000 75362.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67582e+03 2.45877e+04 1.79547e+04 2.04209e+02 3.38667e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60195e+04 -2.95625e+03 -2.58754e+05 5.90799e+02 -1.44291e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59245e+04 -8.83665e+04 1.34444e+06 2.99340e+02 -2.71022e+02 Constr. rmsd 2.90724e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37681999 vol min/aver 0.301! load imb.: force 10.7% pme mesh/force 1.057 Step Time 37682000 75364.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50195e+03 2.46070e+04 1.81879e+04 1.74591e+02 3.40914e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59796e+04 -2.96815e+03 -2.58135e+05 5.99420e+02 -1.43644e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51289e+04 -8.85148e+04 1.34473e+06 2.95082e+02 -1.93297e+02 Constr. rmsd 3.00787e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37682999 vol min/aver 0.313! load imb.: force 10.5% pme mesh/force 1.092 Step Time 37683000 75366.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67992e+03 2.41521e+04 1.79949e+04 2.04591e+02 3.42560e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61732e+04 -2.21013e+03 -2.59316e+05 5.50878e+02 -1.44345e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54533e+04 -8.88915e+04 1.34474e+06 2.96818e+02 -1.73625e+02 Constr. rmsd 3.08707e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37683999 vol min/aver 0.291! load imb.: force 10.6% pme mesh/force 1.051 Step Time 37684000 75368.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46783e+03 2.42631e+04 1.81944e+04 1.97802e+02 3.34504e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59491e+04 -2.64036e+03 -2.58860e+05 6.15030e+02 -1.44468e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50655e+04 -8.94028e+04 1.34477e+06 2.94742e+02 1.63736e+02 Constr. rmsd 2.93179e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37684999 vol min/aver 0.293! load imb.: force 11.1% pme mesh/force 1.089 Step Time 37685000 75370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58946e+03 2.43981e+04 1.79907e+04 2.18456e+02 3.46719e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59961e+04 -1.78017e+03 -2.59766e+05 5.86175e+02 -1.44300e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46756e+04 -8.96243e+04 1.34474e+06 2.92655e+02 4.24770e+02 Constr. rmsd 2.83385e-06 DD step 37685999 vol min/aver 0.263 load imb.: force 13.5% pme mesh/force 1.035 Step Time 37686000 75372.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59407e+03 2.43869e+04 1.81202e+04 1.77354e+02 3.43584e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59675e+04 -2.17504e+03 -2.59246e+05 6.02729e+02 -1.44136e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56301e+04 -8.85059e+04 1.34481e+06 2.97764e+02 2.00806e+02 Constr. rmsd 3.07116e-06 DD step 37686999 vol min/aver 0.294 load imb.: force 16.4% pme mesh/force 1.095 Step Time 37687000 75374.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55760e+03 2.46835e+04 1.81589e+04 1.85152e+02 3.38620e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61047e+04 -2.55476e+03 -2.58654e+05 5.88269e+02 -1.43544e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60469e+04 -8.74971e+04 1.34487e+06 2.99995e+02 1.44002e+02 Constr. rmsd 2.97826e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37687999 vol min/aver 0.319! load imb.: force 10.5% pme mesh/force 1.085 Step Time 37688000 75376.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53712e+03 2.43879e+04 1.79437e+04 1.89352e+02 3.44806e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60853e+04 -2.10631e+03 -2.59362e+05 6.03745e+02 -1.44273e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61581e+04 -8.81151e+04 1.34488e+06 3.00590e+02 3.97084e+02 Constr. rmsd 3.14631e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 37688999 vol min/aver 0.318! load imb.: force 9.0% pme mesh/force 1.075 Step Time 37689000 75378.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46968e+03 2.41856e+04 1.79369e+04 1.92153e+02 3.40381e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63390e+04 -2.01185e+03 -2.59855e+05 6.08649e+02 -1.44731e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51893e+04 -8.95419e+04 1.34484e+06 2.95405e+02 2.15476e+01 Constr. rmsd 2.98618e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 37689999 vol min/aver 0.317! load imb.: force 8.8% pme mesh/force 1.078 Step Time 37690000 75380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51699e+03 2.42408e+04 1.80521e+04 1.65977e+02 3.44323e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61129e+04 -1.84947e+03 -2.59658e+05 6.32444e+02 -1.44343e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54401e+04 -8.89033e+04 1.34483e+06 2.96747e+02 -4.33807e+02 Constr. rmsd 3.07603e-06 DD step 37690999 vol min/aver 0.317 load imb.: force 12.2% pme mesh/force 1.095 Step Time 37691000 75382.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52435e+03 2.43241e+04 1.80382e+04 2.28282e+02 3.41245e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63207e+04 -2.48035e+03 -2.59080e+05 6.30104e+02 -1.44082e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60725e+04 -8.80100e+04 1.34486e+06 3.00132e+02 -3.33062e+02 Constr. rmsd 3.00923e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37691999 vol min/aver 0.324! load imb.: force 10.9% pme mesh/force 1.068 Step Time 37692000 75384.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43121e+03 2.47147e+04 1.78919e+04 1.98256e+02 3.38471e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60979e+04 -2.69046e+03 -2.58398e+05 6.16406e+02 -1.43753e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54650e+04 -8.82881e+04 1.34494e+06 2.96881e+02 -1.20303e+02 Constr. rmsd 3.11282e-06 DD step 37692999 vol min/aver 0.316 load imb.: force 10.5% pme mesh/force 1.098 Step Time 37693000 75386.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43240e+03 2.41993e+04 1.80137e+04 1.65985e+02 3.38342e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60976e+04 -1.73799e+03 -2.59305e+05 6.25178e+02 -1.44126e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48685e+04 -8.92574e+04 1.34487e+06 2.93688e+02 -2.60110e+02 Constr. rmsd 3.00027e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37693999 vol min/aver 0.317! load imb.: force 13.8% pme mesh/force 1.047 Step Time 37694000 75388.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54935e+03 2.47938e+04 1.79082e+04 1.82260e+02 3.40286e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60654e+04 -2.02125e+03 -2.59448e+05 6.53055e+02 -1.43915e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54578e+04 -8.84569e+04 1.34503e+06 2.96842e+02 -1.32924e+02 Constr. rmsd 2.88800e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37694999 vol min/aver 0.344! load imb.: force 24.2% pme mesh/force 1.023 Step Time 37695000 75390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42214e+03 2.46568e+04 1.79670e+04 1.59896e+02 3.34966e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62312e+04 -1.99074e+03 -2.59166e+05 6.29286e+02 -1.43741e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49280e+04 -8.88125e+04 1.34510e+06 2.94006e+02 -3.35416e+02 Constr. rmsd 3.04454e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37695999 vol min/aver 0.365! load imb.: force 13.9% pme mesh/force 1.046 Step Time 37696000 75392.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58962e+03 2.40866e+04 1.77876e+04 2.04049e+02 3.47039e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63489e+04 -2.59832e+03 -2.58224e+05 6.28831e+02 -1.43707e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51783e+04 -8.85285e+04 1.34512e+06 2.95346e+02 -1.86983e+02 Constr. rmsd 3.08439e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37696999 vol min/aver 0.351! load imb.: force 19.0% pme mesh/force 1.000 Step Time 37697000 75394.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42945e+03 2.40824e+04 1.77764e+04 1.64815e+02 3.40176e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63140e+04 -2.47203e+03 -2.59186e+05 5.95308e+02 -1.44894e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53363e+04 -8.95573e+04 1.34518e+06 2.96192e+02 -7.80568e+01 Constr. rmsd 3.09910e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37697999 vol min/aver 0.375! load imb.: force 19.5% pme mesh/force 1.017 Step Time 37698000 75396.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43371e+03 2.44344e+04 1.80186e+04 1.89338e+02 3.39306e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60287e+04 -2.07945e+03 -2.59461e+05 6.31202e+02 -1.44411e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43801e+04 -9.00310e+04 1.34531e+06 2.91073e+02 1.44322e+02 Constr. rmsd 3.00006e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37698999 vol min/aver 0.372! load imb.: force 20.6% pme mesh/force 1.010 Step Time 37699000 75398.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42083e+03 2.40535e+04 1.79697e+04 2.18510e+02 3.39482e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63580e+04 -1.73411e+03 -2.60415e+05 5.84908e+02 -1.45148e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51442e+04 -9.00041e+04 1.34548e+06 2.95164e+02 1.88716e+02 Constr. rmsd 2.93069e-06 DD step 37699999 vol min/aver 0.353 load imb.: force 13.1% pme mesh/force 1.021 Step Time 37700000 75400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34966e+03 2.38797e+04 1.78996e+04 1.97477e+02 3.40540e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63388e+04 -2.34524e+03 -2.59541e+05 5.67313e+02 -1.45249e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47402e+04 -9.05085e+04 1.34537e+06 2.93001e+02 2.62298e+01 Constr. rmsd 2.99040e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37700999 vol min/aver 0.357! load imb.: force 11.2% pme mesh/force 1.042 Step Time 37701000 75402.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53311e+03 2.41410e+04 1.79579e+04 1.65334e+02 3.55185e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62887e+04 -2.53023e+03 -2.59233e+05 5.76837e+02 -1.44549e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54280e+04 -8.91210e+04 1.34538e+06 2.96682e+02 -5.00379e+02 Constr. rmsd 2.87626e-06 DD step 37701999 vol min/aver 0.360 load imb.: force 12.9% pme mesh/force 1.086 Step Time 37702000 75404.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51635e+03 2.40437e+04 1.79297e+04 1.81503e+02 3.41014e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59557e+04 -1.59155e+03 -2.59727e+05 6.28575e+02 -1.44653e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56772e+04 -8.89758e+04 1.34530e+06 2.98016e+02 4.86518e+02 Constr. rmsd 3.02053e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37702999 vol min/aver 0.331! load imb.: force 10.0% pme mesh/force 1.059 Step Time 37703000 75406.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46021e+03 2.46234e+04 1.80369e+04 1.79467e+02 3.43677e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61683e+04 -2.35698e+03 -2.59191e+05 5.67896e+02 -1.44075e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44356e+04 -8.96390e+04 1.34531e+06 2.91370e+02 -3.73420e+00 Constr. rmsd 3.02747e-06 DD step 37703999 vol min/aver 0.321 load imb.: force 10.6% pme mesh/force 1.075 Step Time 37704000 75408.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69556e+03 2.44122e+04 1.79438e+04 1.76742e+02 3.29157e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60464e+04 -2.13842e+03 -2.59048e+05 6.59671e+02 -1.43961e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55788e+04 -8.83822e+04 1.34543e+06 2.97490e+02 -4.22464e+02 Constr. rmsd 3.09100e-06 DD step 37704999 vol min/aver 0.321 load imb.: force 9.2% pme mesh/force 1.055 Step Time 37705000 75410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41371e+03 2.42927e+04 1.78762e+04 1.90069e+02 3.36217e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60888e+04 -1.67988e+03 -2.59906e+05 5.98173e+02 -1.44764e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54735e+04 -8.92907e+04 1.34542e+06 2.96926e+02 1.44438e+02 Constr. rmsd 3.01017e-06 DD step 37705999 vol min/aver 0.326 load imb.: force 10.3% pme mesh/force 1.066 Step Time 37706000 75412.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52408e+03 2.42059e+04 1.79230e+04 2.02678e+02 3.40919e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61860e+04 -2.07661e+03 -2.59432e+05 6.26143e+02 -1.44432e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50269e+04 -8.94051e+04 1.34532e+06 2.94535e+02 -1.72038e+02 Constr. rmsd 3.08105e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37706999 vol min/aver 0.314! load imb.: force 9.4% pme mesh/force 1.083 Step Time 37707000 75414.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62857e+03 2.46228e+04 1.78467e+04 1.80895e+02 3.30012e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63347e+04 -2.15436e+03 -2.59233e+05 6.35276e+02 -1.43838e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53534e+04 -8.84849e+04 1.34547e+06 2.96283e+02 -2.83934e+02 Constr. rmsd 2.90334e-06 DD step 37707999 vol min/aver 0.341 load imb.: force 12.6% pme mesh/force 1.070 Step Time 37708000 75416.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54022e+03 2.43026e+04 1.79837e+04 1.51865e+02 3.31538e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62057e+04 -1.22750e+03 -2.60137e+05 5.93009e+02 -1.44272e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51529e+04 -8.91195e+04 1.34544e+06 2.95210e+02 -2.29570e+02 Constr. rmsd 2.98916e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37708999 vol min/aver 0.324! load imb.: force 9.2% pme mesh/force 1.074 Step Time 37709000 75418.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59672e+03 2.48911e+04 1.79630e+04 2.01624e+02 3.38029e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62803e+04 -2.11112e+03 -2.58945e+05 6.10142e+02 -1.43133e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51505e+04 -8.79821e+04 1.34554e+06 2.95197e+02 -1.11012e+02 Constr. rmsd 3.04030e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37709999 vol min/aver 0.331! load imb.: force 8.1% pme mesh/force 1.099 Step Time 37710000 75420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39565e+03 2.37648e+04 1.80111e+04 1.70609e+02 3.33993e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64007e+04 -2.11386e+03 -2.59179e+05 6.36528e+02 -1.44574e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48045e+04 -8.97695e+04 1.34557e+06 2.93345e+02 4.07970e+02 Constr. rmsd 3.08387e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37710999 vol min/aver 0.329! load imb.: force 10.1% pme mesh/force 1.070 Step Time 37711000 75422.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46373e+03 2.43469e+04 1.78242e+04 2.14271e+02 3.34337e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62176e+04 -2.42481e+03 -2.59254e+05 6.22747e+02 -1.44646e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50261e+04 -8.96198e+04 1.34576e+06 2.94531e+02 8.40534e+01 Constr. rmsd 3.11393e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37711999 vol min/aver 0.329! load imb.: force 10.9% pme mesh/force 1.051 Step Time 37712000 75424.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46150e+03 2.40279e+04 1.79286e+04 1.84521e+02 3.44016e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63657e+04 -2.11725e+03 -2.59753e+05 6.16693e+02 -1.44845e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51281e+04 -8.97173e+04 1.34601e+06 2.95077e+02 4.29315e+02 Constr. rmsd 2.96533e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37712999 vol min/aver 0.341! load imb.: force 14.4% pme mesh/force 1.070 Step Time 37713000 75426.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50346e+03 2.41327e+04 1.79472e+04 2.01089e+02 3.36549e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62354e+04 -1.09478e+03 -2.61076e+05 5.98624e+02 -1.45186e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56083e+04 -8.95780e+04 1.34617e+06 2.97648e+02 7.07044e+02 Constr. rmsd 3.06675e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37713999 vol min/aver 0.334! load imb.: force 8.7% pme mesh/force 1.120 Step Time 37714000 75428.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47160e+03 2.47918e+04 1.79678e+04 1.99338e+02 3.32798e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56392e+04 -1.79629e+03 -2.59298e+05 6.67224e+02 -1.44029e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55366e+04 -8.84926e+04 1.34600e+06 2.97264e+02 3.17186e+02 Constr. rmsd 3.03286e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37714999 vol min/aver 0.290! load imb.: force 10.6% pme mesh/force 1.062 Step Time 37715000 75430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56004e+03 2.45411e+04 1.81122e+04 1.87280e+02 3.42382e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61745e+04 -2.01946e+03 -2.59113e+05 6.49320e+02 -1.43484e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53360e+04 -8.81483e+04 1.34602e+06 2.96190e+02 -2.53330e+02 Constr. rmsd 3.00048e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37715999 vol min/aver 0.312! load imb.: force 11.9% pme mesh/force 1.075 Step Time 37716000 75432.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43978e+03 2.42152e+04 1.81851e+04 1.54479e+02 3.55332e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60313e+04 -2.02383e+03 -2.59110e+05 6.23702e+02 -1.43931e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54014e+04 -8.85299e+04 1.34607e+06 2.96540e+02 7.28364e+02 Constr. rmsd 3.01483e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37716999 vol min/aver 0.335! load imb.: force 10.6% pme mesh/force 1.078 Step Time 37717000 75434.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63378e+03 2.36665e+04 1.80537e+04 1.85038e+02 3.46661e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60488e+04 -1.77759e+03 -2.59722e+05 6.05755e+02 -1.44840e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51865e+04 -8.96531e+04 1.34612e+06 2.95390e+02 1.81123e+02 Constr. rmsd 2.97170e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37717999 vol min/aver 0.304! load imb.: force 10.9% pme mesh/force 1.090 Step Time 37718000 75436.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45838e+03 2.42322e+04 1.78794e+04 1.97041e+02 3.38929e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60589e+04 -2.34832e+03 -2.58422e+05 6.07890e+02 -1.43947e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49100e+04 -8.90375e+04 1.34592e+06 2.93910e+02 -1.47708e+02 Constr. rmsd 3.01182e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37718999 vol min/aver 0.316! load imb.: force 9.2% pme mesh/force 1.095 Step Time 37719000 75438.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46459e+03 2.47479e+04 1.79492e+04 1.73221e+02 3.36082e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55787e+04 -2.90789e+03 -2.58155e+05 5.93610e+02 -1.44195e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53440e+04 -8.88511e+04 1.34596e+06 2.96233e+02 -2.70071e+02 Constr. rmsd 3.03853e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37719999 vol min/aver 0.337! load imb.: force 15.1% pme mesh/force 1.126 Step Time 37720000 75440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45106e+03 2.42868e+04 1.79746e+04 2.23200e+02 3.40034e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56336e+04 -1.49869e+03 -2.59282e+05 6.34390e+02 -1.44176e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56248e+04 -8.85515e+04 1.34608e+06 2.97736e+02 4.26825e+02 Constr. rmsd 2.99618e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37720999 vol min/aver 0.329! load imb.: force 8.5% pme mesh/force 1.095 Step Time 37721000 75442.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68256e+03 2.43847e+04 1.79845e+04 1.98337e+02 3.35638e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56503e+04 -2.11790e+03 -2.58303e+05 5.97742e+02 -1.43566e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53469e+04 -8.82192e+04 1.34611e+06 2.96248e+02 -2.11388e+02 Constr. rmsd 2.94527e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37721999 vol min/aver 0.328! load imb.: force 10.9% pme mesh/force 1.083 Step Time 37722000 75444.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68872e+03 2.46234e+04 1.80047e+04 1.98096e+02 3.55624e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57807e+04 -2.71496e+03 -2.57705e+05 6.18099e+02 -1.42950e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51351e+04 -8.78145e+04 1.34619e+06 2.95115e+02 9.47695e+01 Constr. rmsd 2.87230e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37722999 vol min/aver 0.311! load imb.: force 7.5% pme mesh/force 1.114 Step Time 37723000 75446.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55166e+03 2.44854e+04 1.79992e+04 1.83848e+02 3.43052e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57459e+04 -2.25819e+03 -2.58728e+05 6.16721e+02 -1.43973e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60315e+04 -8.79411e+04 1.34626e+06 2.99913e+02 -2.88401e+02 Constr. rmsd 3.09397e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37723999 vol min/aver 0.312! load imb.: force 10.3% pme mesh/force 1.128 Step Time 37724000 75448.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23295e+03 2.43091e+04 1.80933e+04 2.01181e+02 3.40808e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57784e+04 -2.11526e+03 -2.59069e+05 5.85278e+02 -1.44576e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56401e+04 -8.89355e+04 1.34624e+06 2.97818e+02 2.76236e+01 Constr. rmsd 3.09599e-06 DD step 37724999 vol min/aver 0.310 load imb.: force 12.1% pme mesh/force 1.089 Step Time 37725000 75450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51464e+03 2.42784e+04 1.80203e+04 1.73908e+02 3.49444e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57907e+04 -2.41569e+03 -2.59216e+05 6.13618e+02 -1.44746e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49413e+04 -8.98045e+04 1.34643e+06 2.94077e+02 3.47679e+02 Constr. rmsd 2.86255e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37725999 vol min/aver 0.326! load imb.: force 11.7% pme mesh/force 1.089 Step Time 37726000 75452.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55404e+03 2.45670e+04 1.79952e+04 1.80028e+02 3.42118e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56356e+04 -2.32204e+03 -2.58889e+05 5.85551e+02 -1.44273e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41758e+04 -9.00971e+04 1.34667e+06 2.89980e+02 2.97549e+02 Constr. rmsd 2.91436e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37726999 vol min/aver 0.325! load imb.: force 11.3% pme mesh/force 1.078 Step Time 37727000 75454.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53117e+03 2.47414e+04 1.80843e+04 1.78074e+02 3.47948e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56530e+04 -2.29938e+03 -2.58361e+05 5.81981e+02 -1.43411e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56875e+04 -8.77231e+04 1.34653e+06 2.98072e+02 -2.18125e+02 Constr. rmsd 2.99794e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37727999 vol min/aver 0.324! load imb.: force 24.3% pme mesh/force 0.977 Step Time 37728000 75456.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57835e+03 2.45321e+04 1.82138e+04 1.38063e+02 3.55772e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59885e+04 -2.09030e+03 -2.59705e+05 6.31622e+02 -1.44156e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52891e+04 -8.88665e+04 1.34654e+06 2.95939e+02 1.98243e+02 Constr. rmsd 2.89435e-06 DD step 37728999 vol min/aver 0.328 load imb.: force 11.9% pme mesh/force 1.077 Step Time 37729000 75458.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35150e+03 2.42407e+04 1.78347e+04 1.83201e+02 3.46259e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59406e+04 -1.97238e+03 -2.60087e+05 6.15273e+02 -1.45430e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52901e+04 -9.01402e+04 1.34647e+06 2.95944e+02 1.38842e+02 Constr. rmsd 2.95117e-06 DD step 37729999 vol min/aver 0.332 load imb.: force 10.3% pme mesh/force 1.093 Step Time 37730000 75460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41414e+03 2.45841e+04 1.79629e+04 1.80543e+02 3.44795e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58921e+04 -1.62101e+03 -2.59678e+05 6.31604e+02 -1.44186e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52404e+04 -8.89456e+04 1.34657e+06 2.95678e+02 3.70631e+02 Constr. rmsd 2.93838e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 37730999 vol min/aver 0.342! load imb.: force 9.7% pme mesh/force 1.073 Step Time 37731000 75462.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33708e+03 2.40262e+04 1.79993e+04 1.80926e+02 3.45892e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61576e+04 -2.04815e+03 -2.59729e+05 5.71985e+02 -1.45045e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51200e+04 -8.99255e+04 1.34659e+06 2.95034e+02 -9.80450e+01 Constr. rmsd 3.07837e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37731999 vol min/aver 0.350! load imb.: force 10.3% pme mesh/force 1.082 Step Time 37732000 75464.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56914e+03 2.42139e+04 1.78247e+04 2.06570e+02 3.44677e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60292e+04 -2.39791e+03 -2.58518e+05 6.41905e+02 -1.43984e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54678e+04 -8.85163e+04 1.34656e+06 2.96896e+02 -4.45533e+01 Constr. rmsd 3.04200e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37732999 vol min/aver 0.339! load imb.: force 12.6% pme mesh/force 1.109 Step Time 37733000 75466.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49006e+03 2.46527e+04 1.80025e+04 1.73816e+02 3.28877e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58779e+04 -2.85260e+03 -2.58358e+05 6.36611e+02 -1.44088e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46722e+04 -8.94157e+04 1.34670e+06 2.92637e+02 -5.34849e+02 Constr. rmsd 3.04466e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37733999 vol min/aver 0.344! load imb.: force 11.1% pme mesh/force 1.111 Step Time 37734000 75468.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62028e+03 2.44182e+04 1.79854e+04 1.77154e+02 3.38788e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57342e+04 -1.52869e+03 -2.59665e+05 5.83125e+02 -1.44288e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46856e+04 -8.96021e+04 1.34679e+06 2.92709e+02 -1.57578e+02 Constr. rmsd 2.99593e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37734999 vol min/aver 0.332! load imb.: force 11.5% pme mesh/force 1.088 Step Time 37735000 75470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58794e+03 2.47077e+04 1.79806e+04 1.70307e+02 3.38048e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59303e+04 -2.43775e+03 -2.58830e+05 5.81527e+02 -1.43928e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53544e+04 -8.85740e+04 1.34687e+06 2.96289e+02 3.66533e+01 Constr. rmsd 3.15289e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37735999 vol min/aver 0.333! load imb.: force 11.2% pme mesh/force 1.074 Step Time 37736000 75472.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51337e+03 2.43888e+04 1.79435e+04 1.53551e+02 3.52550e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61537e+04 -1.33620e+03 -2.59815e+05 6.14422e+02 -1.43858e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54779e+04 -8.83800e+04 1.34677e+06 2.96949e+02 3.39930e+02 Constr. rmsd 3.00228e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37736999 vol min/aver 0.346! load imb.: force 11.2% pme mesh/force 1.080 Step Time 37737000 75474.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59964e+03 2.41556e+04 1.79780e+04 1.82580e+02 3.49403e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59142e+04 -2.01502e+03 -2.59494e+05 6.26974e+02 -1.44558e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57960e+04 -8.87621e+04 1.34679e+06 2.98652e+02 9.76559e+01 Constr. rmsd 3.04350e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37737999 vol min/aver 0.353! load imb.: force 10.2% pme mesh/force 1.109 Step Time 37738000 75476.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58105e+03 2.46284e+04 1.82077e+04 2.02547e+02 3.41502e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57251e+04 -3.16844e+03 -2.57177e+05 5.95174e+02 -1.42990e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57026e+04 -8.72875e+04 1.34679e+06 2.98152e+02 -7.72112e+01 Constr. rmsd 3.12296e-06 DD step 37738999 vol min/aver 0.337 load imb.: force 9.4% pme mesh/force 1.076 Step Time 37739000 75478.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44617e+03 2.41432e+04 1.80704e+04 1.98942e+02 3.45081e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60117e+04 -1.91670e+03 -2.58722e+05 6.15712e+02 -1.43702e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55575e+04 -8.81446e+04 1.34683e+06 2.97376e+02 5.19300e+02 Constr. rmsd 3.12076e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37739999 vol min/aver 0.364! load imb.: force 10.0% pme mesh/force 1.114 Step Time 37740000 75480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51375e+03 2.42601e+04 1.80480e+04 1.75042e+02 3.51492e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62400e+04 -2.36386e+03 -2.58517e+05 5.83525e+02 -1.43546e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56143e+04 -8.79316e+04 1.34691e+06 2.97680e+02 2.08826e+02 Constr. rmsd 3.00829e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37740999 vol min/aver 0.341! load imb.: force 11.8% pme mesh/force 1.083 Step Time 37741000 75482.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46746e+03 2.42899e+04 1.80412e+04 2.23752e+02 3.46524e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60210e+04 -2.65243e+03 -2.58137e+05 6.43177e+02 -1.43637e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55245e+04 -8.81129e+04 1.34701e+06 2.97199e+02 6.05476e+00 Constr. rmsd 3.06353e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37741999 vol min/aver 0.351! load imb.: force 10.5% pme mesh/force 1.055 Step Time 37742000 75484.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48964e+03 2.43071e+04 1.78257e+04 1.51521e+02 3.46925e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60849e+04 -2.68848e+03 -2.58979e+05 6.27699e+02 -1.44711e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51523e+04 -8.95591e+04 1.34708e+06 2.95207e+02 -2.84559e+02 Constr. rmsd 3.01305e-06 DD step 37742999 vol min/aver 0.356 load imb.: force 8.0% pme mesh/force 1.096 Step Time 37743000 75486.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66596e+03 2.47048e+04 1.79508e+04 1.90378e+02 3.41975e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59048e+04 -3.26785e+03 -2.57511e+05 6.20778e+02 -1.43322e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55782e+04 -8.77436e+04 1.34705e+06 2.97487e+02 -3.03329e+02 Constr. rmsd 3.06203e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37743999 vol min/aver 0.347! load imb.: force 10.3% pme mesh/force 1.089 Step Time 37744000 75488.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51518e+03 2.47516e+04 1.78637e+04 1.71690e+02 3.45917e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61286e+04 -2.81038e+03 -2.58190e+05 6.28478e+02 -1.43482e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51098e+04 -8.83722e+04 1.34708e+06 2.94979e+02 3.38771e+02 Constr. rmsd 3.00963e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37744999 vol min/aver 0.351! load imb.: force 13.8% pme mesh/force 1.105 Step Time 37745000 75490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49921e+03 2.42539e+04 1.81091e+04 1.96902e+02 3.34932e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58329e+04 -1.47102e+03 -2.59195e+05 5.84948e+02 -1.43840e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53106e+04 -8.85291e+04 1.34712e+06 2.96054e+02 3.00937e+02 Constr. rmsd 2.96005e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37745999 vol min/aver 0.338! load imb.: force 13.8% pme mesh/force 1.032 Step Time 37746000 75492.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58064e+03 2.41349e+04 1.79076e+04 1.75299e+02 3.36537e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56714e+04 -1.91512e+03 -2.59177e+05 6.53035e+02 -1.44604e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47741e+04 -8.98301e+04 1.34706e+06 2.93182e+02 -2.14379e+02 Constr. rmsd 3.09050e-06 DD step 37746999 vol min/aver 0.352 load imb.: force 9.9% pme mesh/force 1.103 Step Time 37747000 75494.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52266e+03 2.40178e+04 1.80008e+04 1.65802e+02 3.47634e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59341e+04 -2.16293e+03 -2.59755e+05 5.89829e+02 -1.45210e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48256e+04 -9.03847e+04 1.34715e+06 2.93458e+02 -8.56290e+01 Constr. rmsd 2.95836e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37747999 vol min/aver 0.358! load imb.: force 9.2% pme mesh/force 1.054 Step Time 37748000 75496.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39069e+03 2.43581e+04 1.79466e+04 1.94561e+02 3.45928e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59172e+04 -2.03694e+03 -2.59702e+05 6.28773e+02 -1.44843e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41272e+04 -9.07162e+04 1.34721e+06 2.89720e+02 -2.67338e+01 Constr. rmsd 2.94164e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37748999 vol min/aver 0.364! load imb.: force 14.1% pme mesh/force 1.094 Step Time 37749000 75498.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60042e+03 2.42085e+04 1.79358e+04 1.74469e+02 3.38860e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57389e+04 -2.79949e+03 -2.58790e+05 6.21634e+02 -1.44921e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46608e+04 -9.02606e+04 1.34718e+06 2.92576e+02 -7.79218e+02 Constr. rmsd 3.01359e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37749999 vol min/aver 0.339! load imb.: force 12.6% pme mesh/force 1.086 Step Time 37750000 75500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58232e+03 2.44190e+04 1.80611e+04 1.56623e+02 3.56208e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59603e+04 -1.90982e+03 -2.58883e+05 6.19754e+02 -1.43432e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56524e+04 -8.77794e+04 1.34721e+06 2.97884e+02 3.96165e+02 Constr. rmsd 3.04762e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37750999 vol min/aver 0.334! load imb.: force 9.4% pme mesh/force 1.081 Step Time 37751000 75502.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50094e+03 2.46792e+04 1.78771e+04 1.75938e+02 3.42519e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57255e+04 -2.57517e+03 -2.58319e+05 6.06934e+02 -1.43904e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53147e+04 -8.85891e+04 1.34734e+06 2.96076e+02 2.47340e+02 Constr. rmsd 3.05378e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37751999 vol min/aver 0.347! load imb.: force 9.4% pme mesh/force 1.039 Step Time 37752000 75504.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44006e+03 2.44009e+04 1.80321e+04 2.09153e+02 3.49281e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58033e+04 -2.58374e+03 -2.58651e+05 6.24978e+02 -1.44232e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63481e+04 -8.78835e+04 1.34735e+06 3.01608e+02 3.35596e+02 Constr. rmsd 3.11786e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37752999 vol min/aver 0.343! load imb.: force 9.5% pme mesh/force 1.078 Step Time 37753000 75506.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57584e+03 2.46466e+04 1.79111e+04 1.69120e+02 3.32208e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58356e+04 -1.26387e+03 -2.59479e+05 6.04255e+02 -1.43679e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60220e+04 -8.76566e+04 1.34749e+06 2.99862e+02 -5.30741e+01 Constr. rmsd 2.99188e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37753999 vol min/aver 0.336! load imb.: force 14.9% pme mesh/force 1.055 Step Time 37754000 75508.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52301e+03 2.43389e+04 1.80208e+04 2.06217e+02 3.56271e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56910e+04 -2.47129e+03 -2.58368e+05 6.27939e+02 -1.43868e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55651e+04 -8.83031e+04 1.34747e+06 2.97417e+02 1.86793e+02 Constr. rmsd 3.04930e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37754999 vol min/aver 0.356! load imb.: force 11.1% pme mesh/force 1.082 Step Time 37755000 75510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49640e+03 2.43499e+04 1.80169e+04 1.68281e+02 3.52233e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57859e+04 -2.18849e+03 -2.59333e+05 6.07123e+02 -1.44575e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59416e+04 -8.86336e+04 1.34752e+06 2.99432e+02 2.32907e+02 Constr. rmsd 2.99031e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 37755999 vol min/aver 0.340! load imb.: force 11.0% pme mesh/force 1.107 Step Time 37756000 75512.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57569e+03 2.43533e+04 1.80082e+04 1.90738e+02 3.42779e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57367e+04 -2.38783e+03 -2.58475e+05 6.07843e+02 -1.43963e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52118e+04 -8.87508e+04 1.34746e+06 2.95525e+02 -5.78746e+01 Constr. rmsd 2.95312e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37756999 vol min/aver 0.339! load imb.: force 10.6% pme mesh/force 1.102 Step Time 37757000 75514.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28694e+03 2.43148e+04 1.81523e+04 1.68040e+02 3.33197e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54890e+04 -2.29261e+03 -2.58840e+05 5.64393e+02 -1.44825e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52019e+04 -8.96234e+04 1.34747e+06 2.95472e+02 2.92142e+02 Constr. rmsd 2.97725e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37757999 vol min/aver 0.338! load imb.: force 16.1% pme mesh/force 1.099 Step Time 37758000 75516.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58653e+03 2.42194e+04 1.81998e+04 2.13199e+02 3.45276e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56616e+04 -2.21624e+03 -2.59139e+05 6.12482e+02 -1.44409e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47608e+04 -8.96485e+04 1.34759e+06 2.93112e+02 2.10114e+02 Constr. rmsd 2.93805e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37758999 vol min/aver 0.338! load imb.: force 8.4% pme mesh/force 1.136 Step Time 37759000 75518.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41933e+03 2.44611e+04 1.80650e+04 2.11059e+02 3.45156e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56221e+04 -2.06681e+03 -2.59004e+05 6.05812e+02 -1.44235e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50146e+04 -8.92201e+04 1.34753e+06 2.94470e+02 4.94036e+02 Constr. rmsd 3.00891e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 37759999 vol min/aver 0.339! load imb.: force 9.7% pme mesh/force 1.111 Step Time 37760000 75520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39615e+03 2.44226e+04 1.78021e+04 1.78311e+02 3.45004e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57551e+04 -2.58120e+03 -2.58973e+05 6.50982e+02 -1.44899e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51610e+04 -8.97381e+04 1.34752e+06 2.95253e+02 -1.38217e+02 Constr. rmsd 2.94858e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37760999 vol min/aver 0.333! load imb.: force 11.6% pme mesh/force 1.163 Step Time 37761000 75522.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33305e+03 2.41729e+04 1.79806e+04 1.98494e+02 3.37802e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57513e+04 -1.76105e+03 -2.59697e+05 6.07812e+02 -1.45036e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53220e+04 -8.97141e+04 1.34752e+06 2.96115e+02 -1.90755e+02 Constr. rmsd 2.91761e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37761999 vol min/aver 0.355! load imb.: force 10.5% pme mesh/force 1.121 Step Time 37762000 75524.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28170e+03 2.40209e+04 1.79462e+04 1.71909e+02 3.45294e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57851e+04 -1.36308e+03 -2.59785e+05 6.39816e+02 -1.44849e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48972e+04 -8.99518e+04 1.34740e+06 2.93841e+02 1.17106e+02 Constr. rmsd 3.00371e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37762999 vol min/aver 0.338! load imb.: force 10.8% pme mesh/force 1.120 Step Time 37763000 75526.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50377e+03 2.40976e+04 1.79490e+04 1.79740e+02 3.39849e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59308e+04 -1.85133e+03 -2.59547e+05 6.16087e+02 -1.44723e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49344e+04 -8.97883e+04 1.34764e+06 2.94041e+02 3.05734e+02 Constr. rmsd 2.99265e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37763999 vol min/aver 0.339! load imb.: force 11.2% pme mesh/force 1.096 Step Time 37764000 75528.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50053e+03 2.43612e+04 1.79868e+04 1.53812e+02 3.42120e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56095e+04 -2.63909e+03 -2.58225e+05 6.15797e+02 -1.44215e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54210e+04 -8.87943e+04 1.34764e+06 2.96645e+02 -1.57835e+02 Constr. rmsd 3.01807e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37764999 vol min/aver 0.320! load imb.: force 10.9% pme mesh/force 1.107 Step Time 37765000 75530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47570e+03 2.42221e+04 1.83807e+04 1.53006e+02 3.45330e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55345e+04 -2.35445e+03 -2.58255e+05 6.67511e+02 -1.43723e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55133e+04 -8.82097e+04 1.34760e+06 2.97139e+02 -2.91119e+02 Constr. rmsd 3.05457e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37765999 vol min/aver 0.348! load imb.: force 10.7% pme mesh/force 1.111 Step Time 37766000 75532.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60519e+03 2.45434e+04 1.80854e+04 1.82040e+02 3.46525e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59571e+04 -2.20223e+03 -2.58320e+05 6.46754e+02 -1.43037e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59925e+04 -8.70449e+04 1.34787e+06 2.99704e+02 4.26212e+02 Constr. rmsd 2.90563e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37766999 vol min/aver 0.345! load imb.: force 10.8% pme mesh/force 1.100 Step Time 37767000 75534.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67531e+03 2.43695e+04 1.81340e+04 2.02651e+02 3.47249e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58123e+04 -2.01851e+03 -2.58064e+05 6.12311e+02 -1.42804e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60710e+04 -8.67325e+04 1.34795e+06 3.00124e+02 1.13538e+02 Constr. rmsd 3.05837e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37767999 vol min/aver 0.356! load imb.: force 11.0% pme mesh/force 1.113 Step Time 37768000 75536.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38754e+03 2.42909e+04 1.80255e+04 1.94899e+02 3.58490e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62158e+04 -2.15108e+03 -2.59044e+05 5.70407e+02 -1.43925e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52688e+04 -8.86565e+04 1.34794e+06 2.95831e+02 4.02259e+02 Constr. rmsd 3.10049e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37768999 vol min/aver 0.343! load imb.: force 11.0% pme mesh/force 1.121 Step Time 37769000 75538.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44048e+03 2.43949e+04 1.78847e+04 1.77487e+02 3.41052e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58590e+04 -1.78739e+03 -2.59442e+05 5.96363e+02 -1.44466e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47794e+04 -8.96867e+04 1.34770e+06 2.93211e+02 7.84558e+01 Constr. rmsd 3.04629e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37769999 vol min/aver 0.328! load imb.: force 11.5% pme mesh/force 1.099 Step Time 37770000 75540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49365e+03 2.43299e+04 1.79490e+04 1.76684e+02 3.61725e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60768e+04 -2.45944e+03 -2.58416e+05 6.12758e+02 -1.43620e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44622e+04 -8.91577e+04 1.34779e+06 2.91513e+02 2.71330e+02 Constr. rmsd 3.07553e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37770999 vol min/aver 0.342! load imb.: force 12.3% pme mesh/force 1.153 Step Time 37771000 75542.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41002e+03 2.43028e+04 1.78998e+04 2.00060e+02 3.36908e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59182e+04 -2.68322e+03 -2.58214e+05 6.50951e+02 -1.44146e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53515e+04 -8.87949e+04 1.34774e+06 2.96273e+02 -4.45462e+02 Constr. rmsd 3.03544e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37771999 vol min/aver 0.349! load imb.: force 12.9% pme mesh/force 1.085 Step Time 37772000 75544.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47544e+03 2.46387e+04 1.80877e+04 1.86536e+02 3.45393e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58155e+04 -1.62148e+03 -2.58641e+05 6.81844e+02 -1.42923e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51790e+04 -8.77441e+04 1.34778e+06 2.95350e+02 6.86463e+01 Constr. rmsd 3.08834e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37772999 vol min/aver 0.351! load imb.: force 13.3% pme mesh/force 1.051 Step Time 37773000 75546.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50220e+03 2.43632e+04 1.81088e+04 1.82238e+02 3.45384e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57879e+04 -1.65208e+03 -2.59114e+05 6.96424e+02 -1.43671e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55538e+04 -8.81174e+04 1.34795e+06 2.97356e+02 9.09058e+01 Constr. rmsd 3.08359e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37773999 vol min/aver 0.337! load imb.: force 10.8% pme mesh/force 1.067 Step Time 37774000 75548.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42355e+03 2.46381e+04 1.80718e+04 1.84121e+02 3.38089e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56914e+04 -2.31662e+03 -2.58916e+05 6.17495e+02 -1.44225e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56700e+04 -8.85549e+04 1.34804e+06 2.97978e+02 1.58496e+02 Constr. rmsd 2.96919e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37774999 vol min/aver 0.340! load imb.: force 14.1% pme mesh/force 1.079 Step Time 37775000 75550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40801e+03 2.47338e+04 1.81695e+04 1.58161e+02 3.40502e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56269e+04 -2.29970e+03 -2.58194e+05 6.39675e+02 -1.43353e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58226e+04 -8.75303e+04 1.34811e+06 2.98795e+02 1.01345e+02 Constr. rmsd 3.05398e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37775999 vol min/aver 0.328! load imb.: force 13.4% pme mesh/force 1.040 Step Time 37776000 75552.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38589e+03 2.40170e+04 1.81329e+04 1.77166e+02 3.41156e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58443e+04 -2.38176e+03 -2.58763e+05 6.20642e+02 -1.44555e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50403e+04 -8.95145e+04 1.34813e+06 2.94607e+02 -7.07856e+01 Constr. rmsd 2.87095e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37776999 vol min/aver 0.316! load imb.: force 11.7% pme mesh/force 1.076 Step Time 37777000 75554.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47919e+03 2.40328e+04 1.81777e+04 1.96621e+02 3.45017e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59153e+04 -2.60184e+03 -2.59033e+05 6.39421e+02 -1.44743e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55672e+04 -8.91762e+04 1.34816e+06 2.97427e+02 -3.73388e+02 Constr. rmsd 3.00798e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37777999 vol min/aver 0.339! load imb.: force 11.4% pme mesh/force 1.110 Step Time 37778000 75556.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43073e+03 2.41841e+04 1.82377e+04 1.79983e+02 3.44279e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58965e+04 -2.50731e+03 -2.58573e+05 6.60051e+02 -1.44049e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54701e+04 -8.85785e+04 1.34816e+06 2.96908e+02 -1.81069e+01 Constr. rmsd 2.93279e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37778999 vol min/aver 0.333! load imb.: force 12.2% pme mesh/force 1.087 Step Time 37779000 75558.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53087e+03 2.42955e+04 1.79957e+04 1.88712e+02 3.42318e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57645e+04 -1.96537e+03 -2.59431e+05 5.91224e+02 -1.44607e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54271e+04 -8.91799e+04 1.34810e+06 2.96678e+02 7.71377e+01 Constr. rmsd 3.03708e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 37779999 vol min/aver 0.340! load imb.: force 9.3% pme mesh/force 1.089 Step Time 37780000 75560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53929e+03 2.40023e+04 1.82182e+04 1.68002e+02 3.46800e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57979e+04 -2.12565e+03 -2.58468e+05 6.29617e+02 -1.43770e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51065e+04 -8.86636e+04 1.34810e+06 2.94961e+02 5.23304e+00 Constr. rmsd 3.04009e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37780999 vol min/aver 0.348! load imb.: force 9.3% pme mesh/force 1.120 Step Time 37781000 75562.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46710e+03 2.42368e+04 1.80922e+04 1.74151e+02 3.51440e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57780e+04 -2.11956e+03 -2.58928e+05 6.46437e+02 -1.44139e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62272e+04 -8.79115e+04 1.34823e+06 3.00960e+02 1.57952e+02 Constr. rmsd 3.08556e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37781999 vol min/aver 0.349! load imb.: force 21.4% pme mesh/force 1.006 Step Time 37782000 75564.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54233e+03 2.41346e+04 1.79386e+04 1.97540e+02 3.42165e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55810e+04 -2.47798e+03 -2.58313e+05 6.58638e+02 -1.44316e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49174e+04 -8.93988e+04 1.34820e+06 2.93950e+02 -5.51275e-01 Constr. rmsd 2.96634e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37782999 vol min/aver 0.335! load imb.: force 11.1% pme mesh/force 1.065 Step Time 37783000 75566.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38872e+03 2.43538e+04 1.81490e+04 2.09863e+02 3.51796e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59543e+04 -2.70085e+03 -2.58150e+05 6.13919e+02 -1.43664e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53176e+04 -8.83459e+04 1.34838e+06 2.96092e+02 7.93382e+01 Constr. rmsd 3.05178e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37783999 vol min/aver 0.317! load imb.: force 9.8% pme mesh/force 1.058 Step Time 37784000 75568.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35845e+03 2.42558e+04 1.79266e+04 1.85762e+02 3.41942e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60504e+04 -2.47987e+03 -2.58985e+05 6.63972e+02 -1.44604e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52641e+04 -8.93403e+04 1.34845e+06 2.95805e+02 -2.82921e+02 Constr. rmsd 3.12367e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37784999 vol min/aver 0.336! load imb.: force 8.8% pme mesh/force 1.090 Step Time 37785000 75570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40219e+03 2.42287e+04 1.80941e+04 2.17108e+02 3.43494e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57530e+04 -2.15427e+03 -2.58975e+05 6.61357e+02 -1.44338e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56806e+04 -8.86578e+04 1.34845e+06 2.98034e+02 1.59054e+02 Constr. rmsd 3.04172e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37785999 vol min/aver 0.318! load imb.: force 11.6% pme mesh/force 1.080 Step Time 37786000 75572.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38812e+03 2.40643e+04 1.81405e+04 1.51564e+02 3.37723e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58641e+04 -2.24670e+03 -2.58963e+05 6.69209e+02 -1.44554e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49363e+04 -8.96181e+04 1.34854e+06 2.94050e+02 8.47141e+01 Constr. rmsd 2.89795e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37786999 vol min/aver 0.311! load imb.: force 12.5% pme mesh/force 1.118 Step Time 37787000 75574.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52498e+03 2.41101e+04 1.80375e+04 2.30077e+02 3.51954e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57951e+04 -2.72671e+03 -2.58799e+05 6.59101e+02 -1.44650e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57652e+04 -8.88844e+04 1.34859e+06 2.98487e+02 -1.43429e+02 Constr. rmsd 2.94806e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37787999 vol min/aver 0.323! load imb.: force 13.8% pme mesh/force 1.038 Step Time 37788000 75576.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49544e+03 2.42271e+04 1.80359e+04 1.32049e+02 3.50623e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60701e+04 -2.09362e+03 -2.59251e+05 6.33595e+02 -1.44245e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54611e+04 -8.87837e+04 1.34855e+06 2.96859e+02 2.79999e+02 Constr. rmsd 3.00645e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37788999 vol min/aver 0.326! load imb.: force 13.2% pme mesh/force 1.076 Step Time 37789000 75578.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50093e+03 2.40605e+04 1.78882e+04 1.94078e+02 3.33835e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56751e+04 -2.65561e+03 -2.58418e+05 6.26675e+02 -1.44790e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51016e+04 -8.96880e+04 1.34856e+06 2.94936e+02 -6.56848e+02 Constr. rmsd 3.19077e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37789999 vol min/aver 0.352! load imb.: force 9.7% pme mesh/force 1.075 Step Time 37790000 75580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46981e+03 2.41636e+04 1.81265e+04 1.79402e+02 3.56149e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58650e+04 -2.34394e+03 -2.59247e+05 6.59842e+02 -1.44565e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50622e+04 -8.95030e+04 1.34868e+06 2.94725e+02 -1.72691e+02 Constr. rmsd 3.03070e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 37790999 vol min/aver 0.339! load imb.: force 11.7% pme mesh/force 1.093 Step Time 37791000 75582.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46486e+03 2.40392e+04 1.80298e+04 1.88849e+02 3.46632e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59430e+04 -1.62818e+03 -2.59650e+05 5.96504e+02 -1.44550e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49369e+04 -8.96130e+04 1.34880e+06 2.94054e+02 3.31822e+02 Constr. rmsd 2.96904e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37791999 vol min/aver 0.333! load imb.: force 7.4% pme mesh/force 1.097 Step Time 37792000 75584.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27516e+03 2.40867e+04 1.80344e+04 1.80144e+02 3.39392e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58774e+04 -2.54723e+03 -2.59031e+05 6.48287e+02 -1.45083e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48858e+04 -9.01968e+04 1.34889e+06 2.93780e+02 -2.53721e+02 Constr. rmsd 2.95154e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37792999 vol min/aver 0.331! load imb.: force 10.4% pme mesh/force 1.095 Step Time 37793000 75586.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59121e+03 2.37863e+04 1.78509e+04 1.97634e+02 3.36646e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61600e+04 -2.68595e+03 -2.59449e+05 6.22749e+02 -1.45560e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48073e+04 -9.07526e+04 1.34890e+06 2.93360e+02 -6.00115e+02 Constr. rmsd 2.92419e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37793999 vol min/aver 0.329! load imb.: force 9.7% pme mesh/force 1.055 Step Time 37794000 75588.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47749e+03 2.46837e+04 1.78622e+04 1.60568e+02 3.32937e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60066e+04 -2.04066e+03 -2.60181e+05 5.92729e+02 -1.45109e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51441e+04 -8.99645e+04 1.34892e+06 2.95163e+02 -8.86623e+01 Constr. rmsd 2.99498e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37794999 vol min/aver 0.309! load imb.: force 12.7% pme mesh/force 1.066 Step Time 37795000 75590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59396e+03 2.44181e+04 1.79649e+04 1.96250e+02 3.41806e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61536e+04 -2.19826e+03 -2.59182e+05 6.42966e+02 -1.43993e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61401e+04 -8.78527e+04 1.34897e+06 3.00494e+02 -1.28006e+02 Constr. rmsd 3.08920e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37795999 vol min/aver 0.323! load imb.: force 11.7% pme mesh/force 1.103 Step Time 37796000 75592.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45822e+03 2.49627e+04 1.79705e+04 1.70023e+02 3.46751e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59768e+04 -2.91760e+03 -2.57674e+05 6.04293e+02 -1.42982e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55316e+04 -8.74500e+04 1.34913e+06 2.97237e+02 -8.86642e+01 Constr. rmsd 3.08273e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37796999 vol min/aver 0.315! load imb.: force 13.1% pme mesh/force 1.041 Step Time 37797000 75594.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66808e+03 2.43642e+04 1.79993e+04 2.05565e+02 3.54232e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59491e+04 -2.25828e+03 -2.59025e+05 6.38706e+02 -1.43916e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60710e+04 -8.78452e+04 1.34906e+06 3.00124e+02 1.33489e+02 Constr. rmsd 2.98367e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37797999 vol min/aver 0.315! load imb.: force 10.7% pme mesh/force 1.086 Step Time 37798000 75596.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53153e+03 2.45039e+04 1.79075e+04 1.69612e+02 3.40429e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59569e+04 -2.84337e+03 -2.58022e+05 6.09862e+02 -1.43782e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52324e+04 -8.85492e+04 1.34886e+06 2.95636e+02 1.69717e+01 Constr. rmsd 2.95671e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 37798999 vol min/aver 0.285! load imb.: force 18.5% pme mesh/force 1.040 Step Time 37799000 75598.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49907e+03 2.41579e+04 1.79462e+04 2.37112e+02 3.42230e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59641e+04 -1.91269e+03 -2.59278e+05 6.12476e+02 -1.44352e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54470e+04 -8.89046e+04 1.34904e+06 2.96784e+02 -6.62072e+01 Constr. rmsd 3.09308e-06 DD step 37799999 vol min/aver 0.305 load imb.: force 19.8% pme mesh/force 0.995 Step Time 37800000 75600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59423e+03 2.43029e+04 1.79876e+04 1.65080e+02 3.38996e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58778e+04 -2.71305e+03 -2.58502e+05 6.38764e+02 -1.44259e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53627e+04 -8.88962e+04 1.34910e+06 2.96333e+02 -2.57136e+02 Constr. rmsd 3.02061e-06 DD step 37800999 vol min/aver 0.332 load imb.: force 13.1% pme mesh/force 1.080 Step Time 37801000 75602.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48511e+03 2.42351e+04 1.79379e+04 1.87038e+02 3.43947e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59031e+04 -2.38037e+03 -2.59122e+05 6.16939e+02 -1.44697e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53504e+04 -8.93468e+04 1.34913e+06 2.96267e+02 1.52511e+01 Constr. rmsd 3.10488e-06 DD step 37801999 vol min/aver 0.352 load imb.: force 20.8% pme mesh/force 0.988 Step Time 37802000 75604.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44200e+03 2.37025e+04 1.80481e+04 1.66699e+02 3.53926e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60418e+04 -2.28874e+03 -2.59018e+05 5.98925e+02 -1.44768e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55617e+04 -8.92062e+04 1.34921e+06 2.97398e+02 -2.69618e+02 Constr. rmsd 2.97892e-06 DD step 37802999 vol min/aver 0.367 load imb.: force 15.5% pme mesh/force 1.065 Step Time 37803000 75606.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53617e+03 2.45362e+04 1.79995e+04 1.54952e+02 3.45360e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59726e+04 -3.07554e+03 -2.58440e+05 6.17573e+02 -1.44245e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50244e+04 -8.92207e+04 1.34916e+06 2.94522e+02 -3.42210e+02 Constr. rmsd 2.95682e-06 DD step 37803999 vol min/aver 0.357 load imb.: force 12.6% pme mesh/force 1.082 Step Time 37804000 75608.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34327e+03 2.40667e+04 1.81343e+04 1.58733e+02 3.54631e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59966e+04 -1.72121e+03 -2.59758e+05 6.15154e+02 -1.44618e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44109e+04 -9.02072e+04 1.34928e+06 2.91238e+02 -2.32755e+02 Constr. rmsd 2.89333e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37804999 vol min/aver 0.319! load imb.: force 16.5% pme mesh/force 1.063 Step Time 37805000 75610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40178e+03 2.38884e+04 1.81552e+04 1.75431e+02 3.50923e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59664e+04 -2.25738e+03 -2.59297e+05 6.45034e+02 -1.44812e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50195e+04 -8.97930e+04 1.34920e+06 2.94496e+02 1.95510e+02 Constr. rmsd 2.89716e-06 DD step 37805999 vol min/aver 0.219 load imb.: force 15.8% pme mesh/force 1.048 Step Time 37806000 75612.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59723e+03 2.41791e+04 1.79385e+04 1.74236e+02 3.45452e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59307e+04 -3.07120e+03 -2.57907e+05 6.14654e+02 -1.44090e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55559e+04 -8.85336e+04 1.34928e+06 2.97367e+02 -4.37357e+02 Constr. rmsd 3.02184e-06 DD step 37806999 vol min/aver 0.232 load imb.: force 14.2% pme mesh/force 1.081 Step Time 37807000 75614.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47231e+03 2.43006e+04 1.80530e+04 1.94665e+02 3.50905e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60863e+04 -2.05833e+03 -2.59032e+05 6.51605e+02 -1.43823e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56154e+04 -8.82078e+04 1.34929e+06 2.97686e+02 1.38618e+02 Constr. rmsd 3.01923e-06 DD step 37807999 vol min/aver 0.223 load imb.: force 14.3% pme mesh/force 1.054 Step Time 37808000 75616.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61920e+03 2.46143e+04 1.80729e+04 2.01229e+02 3.44596e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60815e+04 -2.92949e+03 -2.58479e+05 6.29581e+02 -1.43744e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48421e+04 -8.89016e+04 1.34933e+06 2.93547e+02 -3.89663e+02 Constr. rmsd 3.04505e-06 DD step 37808999 vol min/aver 0.224 load imb.: force 15.8% pme mesh/force 1.064 Step Time 37809000 75618.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62935e+03 2.39890e+04 1.79958e+04 1.86184e+02 3.48666e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59513e+04 -2.27591e+03 -2.59558e+05 6.44840e+02 -1.44951e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52960e+04 -8.96550e+04 1.34957e+06 2.95976e+02 -3.01507e+02 Constr. rmsd 3.00507e-06 DD step 37809999 vol min/aver 0.227 load imb.: force 14.2% pme mesh/force 1.038 Step Time 37810000 75620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71437e+03 2.43465e+04 1.78450e+04 2.07490e+02 3.34497e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58005e+04 -2.86162e+03 -2.58654e+05 6.34536e+02 -1.44623e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53989e+04 -8.92237e+04 1.34970e+06 2.96527e+02 -1.52277e+02 Constr. rmsd 3.11845e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37810999 vol min/aver 0.226! load imb.: force 18.0% pme mesh/force 1.075 Step Time 37811000 75622.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65311e+03 2.41951e+04 1.77847e+04 1.97971e+02 3.41375e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60190e+04 -2.14030e+03 -2.58679e+05 6.22715e+02 -1.43933e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52715e+04 -8.86617e+04 1.34963e+06 2.95845e+02 8.20980e+01 Constr. rmsd 3.15470e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37811999 vol min/aver 0.223! load imb.: force 14.3% pme mesh/force 1.083 Step Time 37812000 75624.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36777e+03 2.37223e+04 1.79671e+04 1.52225e+02 3.48341e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62434e+04 -2.08551e+03 -2.59307e+05 5.92548e+02 -1.44864e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50106e+04 -8.98532e+04 1.34971e+06 2.94448e+02 1.38303e+02 Constr. rmsd 3.12985e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37812999 vol min/aver 0.225! load imb.: force 17.1% pme mesh/force 1.036 Step Time 37813000 75626.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48169e+03 2.41881e+04 1.78361e+04 1.81105e+02 3.49674e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61488e+04 -1.89568e+03 -2.59443e+05 5.98120e+02 -1.44408e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53747e+04 -8.90335e+04 1.34970e+06 2.96397e+02 1.16649e+02 Constr. rmsd 3.03160e-06 DD step 37813999 vol min/aver 0.217 load imb.: force 15.0% pme mesh/force 1.088 Step Time 37814000 75628.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66794e+03 2.41633e+04 1.78529e+04 1.74943e+02 3.45671e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59249e+04 -2.28432e+03 -2.58596e+05 6.24443e+02 -1.44015e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52750e+04 -8.87403e+04 1.34956e+06 2.95863e+02 -3.21064e+02 Constr. rmsd 2.89021e-06 DD step 37814999 vol min/aver 0.225 load imb.: force 18.1% pme mesh/force 1.055 Step Time 37815000 75630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51511e+03 2.42751e+04 1.79404e+04 1.46171e+02 3.53176e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62546e+04 -2.92154e+03 -2.58682e+05 6.31688e+02 -1.44309e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57281e+04 -8.85806e+04 1.34952e+06 2.98289e+02 -1.38937e+02 Constr. rmsd 3.01820e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37815999 vol min/aver 0.218! load imb.: force 16.9% pme mesh/force 1.009 Step Time 37816000 75632.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43192e+03 2.42604e+04 1.79636e+04 1.44098e+02 3.38198e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58230e+04 -2.42709e+03 -2.58902e+05 6.45216e+02 -1.44679e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50063e+04 -8.96725e+04 1.34958e+06 2.94425e+02 -5.35398e+02 Constr. rmsd 2.85471e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37816999 vol min/aver 0.221! load imb.: force 18.9% pme mesh/force 1.058 Step Time 37817000 75634.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37360e+03 2.39759e+04 1.78833e+04 2.12169e+02 3.41720e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60429e+04 -2.42940e+03 -2.59332e+05 5.84315e+02 -1.45272e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47422e+04 -9.05299e+04 1.34968e+06 2.93012e+02 -1.00618e+02 Constr. rmsd 2.98539e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37817999 vol min/aver 0.224! load imb.: force 16.0% pme mesh/force 1.105 Step Time 37818000 75636.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53364e+03 2.43689e+04 1.78287e+04 1.45012e+02 3.51363e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59644e+04 -2.11192e+03 -2.59340e+05 6.25392e+02 -1.44473e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50227e+04 -8.94499e+04 1.34959e+06 2.94513e+02 1.54645e+02 Constr. rmsd 2.91367e-06 DD step 37818999 vol min/aver 0.231 load imb.: force 15.4% pme mesh/force 1.050 Step Time 37819000 75638.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60198e+03 2.38721e+04 1.78032e+04 1.83813e+02 3.37252e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58902e+04 -2.01537e+03 -2.59402e+05 5.92611e+02 -1.45101e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51100e+04 -8.99913e+04 1.34974e+06 2.94981e+02 -4.81917e+02 Constr. rmsd 2.92147e-06 DD step 37819999 vol min/aver 0.236 load imb.: force 14.2% pme mesh/force 1.091 Step Time 37820000 75640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49624e+03 2.41459e+04 1.78867e+04 1.76439e+02 3.35475e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58813e+04 -2.66491e+03 -2.58841e+05 6.35105e+02 -1.44930e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48913e+04 -9.00383e+04 1.34989e+06 2.93810e+02 -2.39616e+02 Constr. rmsd 2.98732e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 37820999 vol min/aver 0.231! load imb.: force 22.4% pme mesh/force 1.053 Step Time 37821000 75642.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52500e+03 2.46919e+04 1.77297e+04 1.45507e+02 3.51547e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61042e+04 -2.36332e+03 -2.59151e+05 6.08037e+02 -1.44195e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57186e+04 -8.84761e+04 1.35012e+06 2.98238e+02 5.32957e+02 Constr. rmsd 2.96742e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37821999 vol min/aver 0.222! load imb.: force 13.7% pme mesh/force 1.075 Step Time 37822000 75644.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47976e+03 2.45807e+04 1.79464e+04 1.63751e+02 3.40693e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56271e+04 -2.34429e+03 -2.58757e+05 5.96235e+02 -1.44301e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52912e+04 -8.90097e+04 1.34992e+06 2.95950e+02 9.18067e+01 Constr. rmsd 2.96273e-06 DD step 37822999 vol min/aver 0.229 load imb.: force 17.0% pme mesh/force 1.071 Step Time 37823000 75646.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49900e+03 2.45611e+04 1.79310e+04 1.65607e+02 3.34962e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58459e+04 -2.39247e+03 -2.59558e+05 6.34210e+02 -1.44964e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52272e+04 -8.97367e+04 1.35004e+06 2.95608e+02 5.46615e+01 Constr. rmsd 2.94343e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37823999 vol min/aver 0.237! load imb.: force 13.3% pme mesh/force 1.117 Step Time 37824000 75648.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51093e+03 2.41404e+04 1.79257e+04 1.92961e+02 3.52393e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60551e+04 -2.41571e+03 -2.58929e+05 6.19651e+02 -1.44376e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49133e+04 -8.94631e+04 1.35012e+06 2.93928e+02 -8.75884e+01 Constr. rmsd 2.92953e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37824999 vol min/aver 0.234! load imb.: force 14.9% pme mesh/force 1.070 Step Time 37825000 75650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43352e+03 2.45543e+04 1.80082e+04 1.67655e+02 3.40791e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57562e+04 -2.65166e+03 -2.58131e+05 5.99002e+02 -1.43856e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47151e+04 -8.91406e+04 1.35016e+06 2.92867e+02 -9.78265e+01 Constr. rmsd 2.92168e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37825999 vol min/aver 0.228! load imb.: force 14.2% pme mesh/force 1.101 Step Time 37826000 75652.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41536e+03 2.39235e+04 1.79076e+04 1.73439e+02 3.38464e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59067e+04 -2.52888e+03 -2.59306e+05 5.88996e+02 -1.45535e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50117e+04 -9.05231e+04 1.35022e+06 2.94454e+02 -7.21718e+02 Constr. rmsd 3.02662e-06 DD step 37826999 vol min/aver 0.231 load imb.: force 16.0% pme mesh/force 1.050 Step Time 37827000 75654.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44662e+03 2.44137e+04 1.78507e+04 1.68252e+02 3.34998e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58635e+04 -2.65575e+03 -2.58669e+05 5.99480e+02 -1.44632e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53772e+04 -8.92548e+04 1.35022e+06 2.96411e+02 -5.19621e+01 Constr. rmsd 2.89450e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37827999 vol min/aver 0.236! load imb.: force 13.5% pme mesh/force 1.085 Step Time 37828000 75656.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44380e+03 2.42453e+04 1.79610e+04 1.58372e+02 3.45649e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58730e+04 -2.19061e+03 -2.59502e+05 6.35843e+02 -1.44919e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51855e+04 -8.97333e+04 1.35030e+06 2.95385e+02 -4.57219e+02 Constr. rmsd 2.97734e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37828999 vol min/aver 0.371! load imb.: force 14.7% pme mesh/force 1.066 Step Time 37829000 75658.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47772e+03 2.41997e+04 1.77998e+04 1.66728e+02 3.37506e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58966e+04 -2.64663e+03 -2.58172e+05 5.83032e+02 -1.44320e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52208e+04 -8.90988e+04 1.35046e+06 2.95574e+02 2.27206e+02 Constr. rmsd 2.86608e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37829999 vol min/aver 0.262! load imb.: force 13.1% pme mesh/force 1.043 Step Time 37830000 75660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61122e+03 2.44142e+04 1.78015e+04 1.99609e+02 3.45329e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56407e+04 -2.45508e+03 -2.58640e+05 6.75614e+02 -1.44299e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52511e+04 -8.90477e+04 1.35041e+06 2.95736e+02 -1.94383e+01 Constr. rmsd 2.80288e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37830999 vol min/aver 0.246! load imb.: force 11.0% pme mesh/force 1.062 Step Time 37831000 75662.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60095e+03 2.43512e+04 1.81435e+04 1.94419e+02 3.45309e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55784e+04 -2.29344e+03 -2.58177e+05 6.25259e+02 -1.43524e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53846e+04 -8.81392e+04 1.35033e+06 2.96450e+02 -3.74471e+01 Constr. rmsd 2.94251e-06 DD step 37831999 vol min/aver 0.248 load imb.: force 13.3% pme mesh/force 1.072 Step Time 37832000 75664.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51263e+03 2.43947e+04 1.79877e+04 2.08316e+02 3.37511e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57732e+04 -2.28412e+03 -2.58426e+05 6.37709e+02 -1.43821e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53999e+04 -8.84209e+04 1.35021e+06 2.96532e+02 -1.84718e+02 Constr. rmsd 3.04168e-06 DD step 37832999 vol min/aver 0.252 load imb.: force 10.7% pme mesh/force 1.106 Step Time 37833000 75666.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56296e+03 2.43652e+04 1.80991e+04 1.76496e+02 3.40908e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57490e+04 -2.32020e+03 -2.58846e+05 5.98738e+02 -1.44206e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58093e+04 -8.83968e+04 1.35035e+06 2.98723e+02 2.00609e+01 Constr. rmsd 3.00837e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37833999 vol min/aver 0.284! load imb.: force 15.6% pme mesh/force 1.055 Step Time 37834000 75668.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57322e+03 2.45171e+04 1.81901e+04 1.87799e+02 3.46040e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56391e+04 -3.10603e+03 -2.57391e+05 5.94186e+02 -1.43335e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64168e+04 -8.69181e+04 1.35033e+06 3.01975e+02 -2.37245e+02 Constr. rmsd 3.13107e-06 DD step 37834999 vol min/aver 0.336 load imb.: force 18.7% pme mesh/force 1.079 Step Time 37835000 75670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64312e+03 2.49686e+04 1.79644e+04 1.41885e+02 3.43570e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59327e+04 -2.00878e+03 -2.58691e+05 6.25574e+02 -1.42988e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55585e+04 -8.74296e+04 1.35052e+06 2.97381e+02 1.08009e+02 Constr. rmsd 2.98094e-06 DD step 37835999 vol min/aver 0.295 load imb.: force 13.6% pme mesh/force 1.045 Step Time 37836000 75672.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53310e+03 2.45064e+04 1.82186e+04 1.68044e+02 3.58968e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59065e+04 -2.42016e+03 -2.59153e+05 6.07508e+02 -1.44044e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58938e+04 -8.81500e+04 1.35049e+06 2.99176e+02 -1.83766e+02 Constr. rmsd 3.19894e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37836999 vol min/aver 0.306! load imb.: force 11.0% pme mesh/force 1.078 Step Time 37837000 75674.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59730e+03 2.46740e+04 1.78754e+04 2.05602e+02 3.34818e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57317e+04 -2.72477e+03 -2.58170e+05 6.19242e+02 -1.43843e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51476e+04 -8.86955e+04 1.35058e+06 2.95182e+02 -1.13623e+02 Constr. rmsd 3.00443e-06 DD step 37837999 vol min/aver 0.321 load imb.: force 10.8% pme mesh/force 1.045 Step Time 37838000 75676.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44072e+03 2.42904e+04 1.80140e+04 2.08760e+02 3.36551e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57552e+04 -2.56455e+03 -2.58175e+05 6.25908e+02 -1.44039e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53284e+04 -8.87110e+04 1.35055e+06 2.96149e+02 -6.72582e+02 Constr. rmsd 2.98690e-06 DD step 37838999 vol min/aver 0.311 load imb.: force 15.2% pme mesh/force 1.065 Step Time 37839000 75678.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44118e+03 2.41313e+04 1.77869e+04 2.05738e+02 3.40268e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59629e+04 -2.24689e+03 -2.58573e+05 6.35274e+02 -1.44254e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49229e+04 -8.93307e+04 1.35047e+06 2.93979e+02 -2.49110e+02 Constr. rmsd 2.97897e-06 DD step 37839999 vol min/aver 0.317 load imb.: force 10.5% pme mesh/force 1.051 Step Time 37840000 75680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43831e+03 2.42304e+04 1.78588e+04 2.03738e+02 3.41682e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57577e+04 -2.33788e+03 -2.58399e+05 6.18950e+02 -1.44213e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57079e+04 -8.85047e+04 1.35039e+06 2.98181e+02 -7.68349e+01 Constr. rmsd 3.09125e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37840999 vol min/aver 0.324! load imb.: force 11.5% pme mesh/force 1.076 Step Time 37841000 75682.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54464e+03 2.43630e+04 1.80272e+04 1.51322e+02 3.45828e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58377e+04 -3.31161e+03 -2.56915e+05 6.02695e+02 -1.43241e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51122e+04 -8.81293e+04 1.35067e+06 2.94992e+02 1.25312e+02 Constr. rmsd 3.10134e-06 DD step 37841999 vol min/aver 0.296 load imb.: force 17.3% pme mesh/force 1.036 Step Time 37842000 75684.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45207e+03 2.40176e+04 1.79287e+04 1.72999e+02 3.37587e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58178e+04 -2.38069e+03 -2.58331e+05 6.05890e+02 -1.44341e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50674e+04 -8.92735e+04 1.35061e+06 2.94753e+02 -3.83243e+02 Constr. rmsd 3.05055e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37842999 vol min/aver 0.292! load imb.: force 11.0% pme mesh/force 1.040 Step Time 37843000 75686.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46459e+03 2.41863e+04 1.78752e+04 1.99233e+02 3.49830e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59920e+04 -2.38291e+03 -2.59130e+05 6.42612e+02 -1.44655e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58589e+04 -8.87963e+04 1.35090e+06 2.98989e+02 -1.97875e+02 Constr. rmsd 2.91670e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37843999 vol min/aver 0.294! load imb.: force 16.1% pme mesh/force 1.029 Step Time 37844000 75688.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46543e+03 2.40599e+04 1.79702e+04 1.63103e+02 3.52827e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60083e+04 -2.53615e+03 -2.58345e+05 5.89141e+02 -1.44097e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56426e+04 -8.84541e+04 1.35085e+06 2.97831e+02 2.15783e+02 Constr. rmsd 3.04368e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37844999 vol min/aver 0.288! load imb.: force 11.3% pme mesh/force 1.044 Step Time 37845000 75690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68477e+03 2.42592e+04 1.79191e+04 1.89696e+02 3.39081e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56954e+04 -1.99897e+03 -2.59257e+05 6.30877e+02 -1.44486e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56424e+04 -8.88440e+04 1.35090e+06 2.97830e+02 1.10027e+02 Constr. rmsd 2.82070e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37845999 vol min/aver 0.313! load imb.: force 12.2% pme mesh/force 1.049 Step Time 37846000 75692.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59372e+03 2.38927e+04 1.79976e+04 2.10039e+02 3.48981e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58351e+04 -3.13019e+03 -2.58669e+05 6.01837e+02 -1.45178e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54348e+04 -8.97433e+04 1.35104e+06 2.96719e+02 -6.08367e+02 Constr. rmsd 3.03668e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37846999 vol min/aver 0.302! load imb.: force 11.5% pme mesh/force 1.042 Step Time 37847000 75694.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52416e+03 2.42031e+04 1.79938e+04 1.96566e+02 3.55868e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56637e+04 -2.57200e+03 -2.58977e+05 5.81760e+02 -1.44827e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45936e+04 -9.02334e+04 1.35103e+06 2.92216e+02 -1.25442e+02 Constr. rmsd 3.02370e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37847999 vol min/aver 0.301! load imb.: force 15.6% pme mesh/force 1.065 Step Time 37848000 75696.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53782e+03 2.45310e+04 1.79606e+04 1.76526e+02 3.41133e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57774e+04 -3.04473e+03 -2.58593e+05 6.20859e+02 -1.44622e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53862e+04 -8.92361e+04 1.35113e+06 2.96459e+02 -2.03394e+02 Constr. rmsd 3.09872e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37848999 vol min/aver 0.318! load imb.: force 14.4% pme mesh/force 1.059 Step Time 37849000 75698.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54646e+03 2.42262e+04 1.79142e+04 1.91512e+02 3.40406e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59277e+04 -2.42715e+03 -2.58961e+05 6.18315e+02 -1.44560e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56117e+04 -8.89482e+04 1.35102e+06 2.97666e+02 -4.99527e+01 Constr. rmsd 3.04390e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37849999 vol min/aver 0.331! load imb.: force 13.9% pme mesh/force 1.042 Step Time 37850000 75700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55754e+03 2.43948e+04 1.77751e+04 1.96986e+02 3.44563e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57822e+04 -2.55010e+03 -2.58971e+05 6.42691e+02 -1.44726e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50029e+04 -8.97233e+04 1.35124e+06 2.94407e+02 -4.85422e+01 Constr. rmsd 2.98061e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37850999 vol min/aver 0.330! load imb.: force 11.7% pme mesh/force 1.049 Step Time 37851000 75702.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47567e+03 2.46603e+04 1.80122e+04 1.72718e+02 3.45569e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58826e+04 -1.93319e+03 -2.59321e+05 5.75948e+02 -1.44019e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53020e+04 -8.87172e+04 1.35126e+06 2.96008e+02 -1.41104e+02 Constr. rmsd 2.95951e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37851999 vol min/aver 0.321! load imb.: force 14.0% pme mesh/force 1.040 Step Time 37852000 75704.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51612e+03 2.44740e+04 1.80569e+04 1.79815e+02 3.51238e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58744e+04 -2.07211e+03 -2.59322e+05 6.21441e+02 -1.44159e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55258e+04 -8.86334e+04 1.35109e+06 2.97206e+02 -2.79924e+01 Constr. rmsd 3.03554e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37852999 vol min/aver 0.308! load imb.: force 13.8% pme mesh/force 1.042 Step Time 37853000 75706.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54191e+03 2.40553e+04 1.78027e+04 1.88621e+02 3.34301e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56948e+04 -2.58799e+03 -2.58947e+05 6.03858e+02 -1.45305e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50801e+04 -9.02244e+04 1.35125e+06 2.94820e+02 3.71122e+01 Constr. rmsd 2.96380e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37853999 vol min/aver 0.315! load imb.: force 14.4% pme mesh/force 1.048 Step Time 37854000 75708.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52486e+03 2.44700e+04 1.80052e+04 1.62326e+02 3.52961e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58604e+04 -2.07174e+03 -2.59646e+05 6.24302e+02 -1.44541e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51835e+04 -8.93573e+04 1.35143e+06 2.95374e+02 3.40834e+01 Constr. rmsd 3.02038e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37854999 vol min/aver 0.348! load imb.: force 18.9% pme mesh/force 1.017 Step Time 37855000 75710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48882e+03 2.42393e+04 1.81201e+04 1.74072e+02 3.46652e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57022e+04 -2.49364e+03 -2.59010e+05 6.34161e+02 -1.44678e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46636e+04 -9.00144e+04 1.35151e+06 2.92591e+02 -3.04599e+02 Constr. rmsd 3.00244e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37855999 vol min/aver 0.346! load imb.: force 12.6% pme mesh/force 1.052 Step Time 37856000 75712.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61844e+03 2.42642e+04 1.80154e+04 1.68302e+02 3.53389e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58476e+04 -2.71714e+03 -2.58365e+05 6.37083e+02 -1.43997e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53484e+04 -8.86491e+04 1.35151e+06 2.96256e+02 4.01377e+02 Constr. rmsd 3.06613e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37856999 vol min/aver 0.326! load imb.: force 23.7% pme mesh/force 0.989 Step Time 37857000 75714.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43691e+03 2.42093e+04 1.79364e+04 1.92504e+02 3.43196e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56755e+04 -2.26428e+03 -2.58666e+05 6.13449e+02 -1.44434e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57206e+04 -8.87138e+04 1.35140e+06 2.98249e+02 -2.79870e+02 Constr. rmsd 2.99191e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37857999 vol min/aver 0.322! load imb.: force 23.9% pme mesh/force 1.007 Step Time 37858000 75716.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53744e+03 2.40982e+04 1.80199e+04 2.30034e+02 3.30456e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55451e+04 -2.17410e+03 -2.58474e+05 6.15142e+02 -1.44298e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55006e+04 -8.87975e+04 1.35155e+06 2.97071e+02 -2.37391e+02 Constr. rmsd 3.00995e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37858999 vol min/aver 0.357! load imb.: force 11.9% pme mesh/force 1.108 Step Time 37859000 75718.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48962e+03 2.38929e+04 1.79177e+04 2.06608e+02 3.38017e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54625e+04 -2.68115e+03 -2.58309e+05 6.28780e+02 -1.45012e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47795e+04 -9.02322e+04 1.35148e+06 2.93211e+02 -7.29192e+01 Constr. rmsd 2.99089e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37859999 vol min/aver 0.336! load imb.: force 19.4% pme mesh/force 1.006 Step Time 37860000 75720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35965e+03 2.40932e+04 1.79988e+04 2.03980e+02 3.50924e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54900e+04 -2.52721e+03 -2.59131e+05 5.87590e+02 -1.45416e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50206e+04 -9.03956e+04 1.35162e+06 2.94502e+02 2.09016e+02 Constr. rmsd 2.92635e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37860999 vol min/aver 0.273! load imb.: force 18.2% pme mesh/force 1.049 Step Time 37861000 75722.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57601e+03 2.39886e+04 1.80331e+04 1.71133e+02 3.45349e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55299e+04 -2.11752e+03 -2.59478e+05 5.69513e+02 -1.45274e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52453e+04 -9.00285e+04 1.35160e+06 2.95705e+02 3.47592e+01 Constr. rmsd 2.91354e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37861999 vol min/aver 0.326! load imb.: force 12.4% pme mesh/force 1.048 Step Time 37862000 75724.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43910e+03 2.45181e+04 1.78683e+04 1.93646e+02 3.40089e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.52279e+04 -2.54004e+03 -2.58895e+05 5.66371e+02 -1.45220e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43636e+04 -9.08568e+04 1.35166e+06 2.90985e+02 -1.28544e+02 Constr. rmsd 2.90058e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37862999 vol min/aver 0.330! load imb.: force 13.4% pme mesh/force 1.041 Step Time 37863000 75726.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39880e+03 2.43201e+04 1.77541e+04 1.72176e+02 3.51976e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55342e+04 -2.31055e+03 -2.59647e+05 5.92738e+02 -1.45665e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47018e+04 -9.09635e+04 1.35166e+06 2.92795e+02 5.77189e+02 Constr. rmsd 3.04687e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37863999 vol min/aver 0.344! load imb.: force 9.1% pme mesh/force 1.087 Step Time 37864000 75728.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52030e+03 2.45711e+04 1.81517e+04 2.31028e+02 3.59714e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55923e+04 -1.65562e+03 -2.59265e+05 6.33839e+02 -1.43623e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.40091e+04 -8.96137e+04 1.35170e+06 2.89088e+02 2.19051e+02 Constr. rmsd 2.88837e-06 DD step 37864999 vol min/aver 0.342 load imb.: force 10.2% pme mesh/force 1.063 Step Time 37865000 75730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36638e+03 2.47254e+04 1.79958e+04 1.69210e+02 3.37492e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53005e+04 -2.42108e+03 -2.58724e+05 5.88892e+02 -1.44623e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59770e+04 -8.86464e+04 1.35170e+06 2.99621e+02 -1.39184e+02 Constr. rmsd 3.13557e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37865999 vol min/aver 0.311! load imb.: force 25.2% pme mesh/force 0.993 Step Time 37866000 75732.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64044e+03 2.39624e+04 1.81051e+04 2.06191e+02 3.58093e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57177e+04 -2.46590e+03 -2.58851e+05 6.17212e+02 -1.44487e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53590e+04 -8.91283e+04 1.35170e+06 2.96313e+02 -3.64237e+02 Constr. rmsd 2.98827e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37866999 vol min/aver 0.334! load imb.: force 16.0% pme mesh/force 1.199 Step Time 37867000 75734.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48091e+03 2.43460e+04 1.78172e+04 1.76104e+02 3.54615e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55287e+04 -2.41085e+03 -2.57944e+05 6.61861e+02 -1.43798e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57747e+04 -8.80234e+04 1.35184e+06 2.98538e+02 3.17539e+02 Constr. rmsd 2.95932e-06 DD step 37867999 vol min/aver 0.322 load imb.: force 10.1% pme mesh/force 1.175 Step Time 37868000 75736.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49258e+03 2.45742e+04 1.79500e+04 1.58648e+02 3.46802e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56642e+04 -2.67684e+03 -2.58650e+05 6.34585e+02 -1.44384e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57652e+04 -8.86191e+04 1.35184e+06 2.98488e+02 -1.51831e+02 Constr. rmsd 3.02620e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37868999 vol min/aver 0.335! load imb.: force 24.3% pme mesh/force 0.997 Step Time 37869000 75738.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46935e+03 2.43010e+04 1.80567e+04 1.73252e+02 3.64467e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56540e+04 -2.31939e+03 -2.58424e+05 6.40419e+02 -1.43804e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53788e+04 -8.84253e+04 1.35194e+06 2.96419e+02 5.10251e+02 Constr. rmsd 3.07776e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37869999 vol min/aver 0.356! load imb.: force 14.0% pme mesh/force 1.078 Step Time 37870000 75740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65938e+03 2.47172e+04 1.79466e+04 1.57203e+02 3.50902e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.52861e+04 -1.16185e+03 -2.59688e+05 6.34229e+02 -1.43940e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62625e+04 -8.76772e+04 1.35177e+06 3.01150e+02 3.32971e+02 Constr. rmsd 3.14266e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37870999 vol min/aver 0.336! load imb.: force 15.9% pme mesh/force 1.101 Step Time 37871000 75742.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49739e+03 2.44915e+04 1.81139e+04 1.66826e+02 3.54072e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53855e+04 -2.53752e+03 -2.57473e+05 6.22202e+02 -1.43192e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60519e+04 -8.71404e+04 1.35166e+06 3.00022e+02 -1.81065e+02 Constr. rmsd 3.06730e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37871999 vol min/aver 0.347! load imb.: force 12.4% pme mesh/force 1.007 Step Time 37872000 75744.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33096e+03 2.50436e+04 1.78699e+04 1.77308e+02 3.44892e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54259e+04 -2.80056e+03 -2.57506e+05 6.11315e+02 -1.43398e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50461e+04 -8.83520e+04 1.35180e+06 2.94639e+02 -5.81678e+01 Constr. rmsd 2.97453e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37872999 vol min/aver 0.344! load imb.: force 12.1% pme mesh/force 1.103 Step Time 37873000 75746.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49784e+03 2.45670e+04 1.79379e+04 1.57129e+02 3.54723e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56019e+04 -2.81353e+03 -2.56724e+05 6.12753e+02 -1.42616e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55340e+04 -8.70823e+04 1.35194e+06 2.97250e+02 3.76477e+02 Constr. rmsd 3.16870e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37873999 vol min/aver 0.343! load imb.: force 10.2% pme mesh/force 1.105 Step Time 37874000 75748.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55095e+03 2.43465e+04 1.79603e+04 1.96001e+02 3.51946e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55721e+04 -3.04779e+03 -2.57615e+05 6.13729e+02 -1.43903e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54764e+04 -8.84271e+04 1.35197e+06 2.96941e+02 -3.47851e+02 Constr. rmsd 3.07486e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37874999 vol min/aver 0.321! load imb.: force 10.2% pme mesh/force 1.050 Step Time 37875000 75750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50777e+03 2.45314e+04 1.78311e+04 1.84967e+02 3.53555e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55119e+04 -2.47148e+03 -2.58492e+05 5.96990e+02 -1.44263e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49985e+04 -8.92648e+04 1.35213e+06 2.94384e+02 -2.35554e+01 Constr. rmsd 2.80578e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37875999 vol min/aver 0.339! load imb.: force 11.3% pme mesh/force 1.115 Step Time 37876000 75752.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54976e+03 2.39606e+04 1.77832e+04 1.93069e+02 3.55346e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58548e+04 -2.19710e+03 -2.59507e+05 6.06011e+02 -1.45203e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50807e+04 -9.01224e+04 1.35220e+06 2.94824e+02 1.45065e+02 Constr. rmsd 3.12875e-06 DD step 37876999 vol min/aver 0.354 load imb.: force 15.7% pme mesh/force 1.043 Step Time 37877000 75754.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39130e+03 2.40863e+04 1.82301e+04 1.90190e+02 3.61057e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57572e+04 -2.35837e+03 -2.58861e+05 6.01879e+02 -1.44352e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50505e+04 -8.93014e+04 1.35235e+06 2.94662e+02 5.15890e+02 Constr. rmsd 3.05981e-06 DD step 37877999 vol min/aver 0.276 load imb.: force 14.4% pme mesh/force 1.051 Step Time 37878000 75756.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52094e+03 2.43277e+04 1.80909e+04 1.37717e+02 3.53777e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58063e+04 -2.33866e+03 -2.58616e+05 5.99633e+02 -1.43934e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44014e+04 -8.95323e+04 1.35243e+06 2.91188e+02 1.98061e+02 Constr. rmsd 3.03931e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37878999 vol min/aver 0.255! load imb.: force 10.9% pme mesh/force 1.072 Step Time 37879000 75758.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60549e+03 2.40915e+04 1.79140e+04 1.80718e+02 3.48427e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58221e+04 -2.80922e+03 -2.58305e+05 5.93272e+02 -1.44423e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53546e+04 -8.90680e+04 1.35244e+06 2.96290e+02 4.38416e+01 Constr. rmsd 3.03433e-06 DD step 37879999 vol min/aver 0.322 load imb.: force 17.7% pme mesh/force 1.024 Step Time 37880000 75760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32608e+03 2.40969e+04 1.81850e+04 1.69925e+02 3.60154e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58400e+04 -1.62080e+03 -2.59753e+05 6.25872e+02 -1.44528e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47652e+04 -8.97630e+04 1.35244e+06 2.93135e+02 6.41789e+02 Constr. rmsd 2.93047e-06 DD step 37880999 vol min/aver 0.268 load imb.: force 15.5% pme mesh/force 1.048 Step Time 37881000 75762.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40619e+03 2.42634e+04 1.81140e+04 1.66972e+02 3.40561e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55767e+04 -3.03435e+03 -2.58437e+05 6.26065e+02 -1.44912e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46768e+04 -9.02352e+04 1.35257e+06 2.92661e+02 -1.03944e+02 Constr. rmsd 2.96129e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37881999 vol min/aver 0.234! load imb.: force 12.7% pme mesh/force 1.077 Step Time 37882000 75764.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60463e+03 2.42205e+04 1.80798e+04 2.44736e+02 3.56710e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56519e+04 -1.83594e+03 -2.59499e+05 5.91398e+02 -1.44375e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56503e+04 -8.87244e+04 1.35251e+06 2.97872e+02 2.73346e+02 Constr. rmsd 3.02116e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37882999 vol min/aver 0.327! load imb.: force 11.2% pme mesh/force 1.077 Step Time 37883000 75766.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69231e+03 2.40108e+04 1.81965e+04 1.57829e+02 3.45474e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58924e+04 -2.13850e+03 -2.59154e+05 5.88999e+02 -1.44299e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51211e+04 -8.91782e+04 1.35266e+06 2.95040e+02 -1.04513e+02 Constr. rmsd 3.09935e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37883999 vol min/aver 0.272! load imb.: force 12.6% pme mesh/force 1.039 Step Time 37884000 75768.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46420e+03 2.39554e+04 1.80796e+04 1.74959e+02 3.52730e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58672e+04 -2.21098e+03 -2.59255e+05 5.91408e+02 -1.44805e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48222e+04 -8.99832e+04 1.35266e+06 2.93440e+02 -1.51547e+02 Constr. rmsd 2.86590e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37884999 vol min/aver 0.344! load imb.: force 15.2% pme mesh/force 1.083 Step Time 37885000 75770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50896e+03 2.39789e+04 1.82585e+04 1.99321e+02 3.42465e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56652e+04 -2.48944e+03 -2.58852e+05 6.43434e+02 -1.44662e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48757e+04 -8.97863e+04 1.35279e+06 2.93726e+02 2.22885e+02 Constr. rmsd 3.13660e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37885999 vol min/aver 0.303! load imb.: force 11.9% pme mesh/force 1.076 Step Time 37886000 75772.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41239e+03 2.44658e+04 1.79871e+04 1.65143e+02 3.53680e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54266e+04 -2.44841e+03 -2.59402e+05 5.92234e+02 -1.45264e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60619e+04 -8.92026e+04 1.35279e+06 3.00075e+02 3.57827e+02 Constr. rmsd 3.01840e-06 DD step 37886999 vol min/aver 0.256 load imb.: force 14.3% pme mesh/force 1.066 Step Time 37887000 75774.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47245e+03 2.41895e+04 1.79185e+04 2.13407e+02 3.44405e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55946e+04 -2.04946e+03 -2.59180e+05 6.23962e+02 -1.44773e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56373e+04 -8.91358e+04 1.35263e+06 2.97803e+02 4.59768e+02 Constr. rmsd 2.87427e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37887999 vol min/aver 0.274! load imb.: force 13.5% pme mesh/force 1.054 Step Time 37888000 75776.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51203e+03 2.42597e+04 1.80708e+04 1.91803e+02 3.51688e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56563e+04 -2.30946e+03 -2.58490e+05 6.45493e+02 -1.43946e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52470e+04 -8.86991e+04 1.35272e+06 2.95714e+02 4.71539e+02 Constr. rmsd 3.05968e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37888999 vol min/aver 0.257! load imb.: force 13.8% pme mesh/force 1.091 Step Time 37889000 75778.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43785e+03 2.38413e+04 1.80140e+04 1.82526e+02 3.41590e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56193e+04 -2.34080e+03 -2.58702e+05 6.29653e+02 -1.44902e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58562e+04 -8.90459e+04 1.35280e+06 2.98974e+02 -3.86679e+02 Constr. rmsd 3.03096e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37889999 vol min/aver 0.274! load imb.: force 12.9% pme mesh/force 1.069 Step Time 37890000 75780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30060e+03 2.41358e+04 1.79676e+04 1.69192e+02 3.60763e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58275e+04 -2.59718e+03 -2.58752e+05 6.13424e+02 -1.44727e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45999e+04 -9.01273e+04 1.35274e+06 2.92250e+02 4.65420e+02 Constr. rmsd 2.80473e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37890999 vol min/aver 0.264! load imb.: force 13.6% pme mesh/force 1.078 Step Time 37891000 75782.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38087e+03 2.39927e+04 1.80966e+04 1.87299e+02 3.47701e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57667e+04 -2.38172e+03 -2.59196e+05 6.25989e+02 -1.45051e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51806e+04 -8.98703e+04 1.35282e+06 2.95358e+02 -3.81047e+01 Constr. rmsd 2.90225e-06 DD step 37891999 vol min/aver 0.266 load imb.: force 12.3% pme mesh/force 1.068 Step Time 37892000 75784.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45219e+03 2.42402e+04 1.80599e+04 1.98260e+02 3.64144e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57193e+04 -2.35875e+03 -2.59073e+05 5.96607e+02 -1.44524e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51382e+04 -8.93860e+04 1.35288e+06 2.95131e+02 1.46578e+02 Constr. rmsd 3.07277e-06 DD step 37892999 vol min/aver 0.256 load imb.: force 18.3% pme mesh/force 1.028 Step Time 37893000 75786.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49645e+03 2.46006e+04 1.80288e+04 1.92819e+02 3.44824e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56701e+04 -2.50995e+03 -2.58886e+05 5.95800e+02 -1.44363e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46512e+04 -8.97120e+04 1.35296e+06 2.92525e+02 -2.74538e+02 Constr. rmsd 2.92016e-06 DD step 37893999 vol min/aver 0.267 load imb.: force 12.0% pme mesh/force 0.990 Step Time 37894000 75788.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37054e+03 2.42056e+04 1.80547e+04 1.46666e+02 3.48314e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56399e+04 -2.39978e+03 -2.59492e+05 6.34034e+02 -1.45357e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48973e+04 -9.04597e+04 1.35294e+06 2.93842e+02 -1.13047e+02 Constr. rmsd 3.13822e-06 DD step 37894999 vol min/aver 0.253 load imb.: force 13.5% pme mesh/force 1.061 Step Time 37895000 75790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41355e+03 2.48601e+04 1.80800e+04 1.97211e+02 3.49637e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57797e+04 -2.36313e+03 -2.58670e+05 6.24198e+02 -1.43582e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50767e+04 -8.85057e+04 1.35306e+06 2.94802e+02 3.49499e+02 Constr. rmsd 3.08136e-06 DD step 37895999 vol min/aver 0.317 load imb.: force 28.8% pme mesh/force 0.984 Step Time 37896000 75792.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50013e+03 2.42808e+04 1.81665e+04 2.08685e+02 3.44136e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56294e+04 -2.73772e+03 -2.58198e+05 6.05544e+02 -1.44104e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63320e+04 -8.77716e+04 1.35299e+06 3.01521e+02 -4.16178e+02 Constr. rmsd 3.06734e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37896999 vol min/aver 0.386! load imb.: force 21.4% pme mesh/force 0.991 Step Time 37897000 75794.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42436e+03 2.42849e+04 1.81171e+04 2.10125e+02 3.47486e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57917e+04 -3.00384e+03 -2.58406e+05 6.14873e+02 -1.44492e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53833e+04 -8.91084e+04 1.35309e+06 2.96443e+02 -1.50692e+02 Constr. rmsd 3.01415e-06 DD step 37897999 vol min/aver 0.325 load imb.: force 13.0% pme mesh/force 1.029 Step Time 37898000 75796.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54780e+03 2.39640e+04 1.80577e+04 1.69841e+02 3.52782e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59556e+04 -2.37840e+03 -2.59524e+05 6.16489e+02 -1.45063e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52249e+04 -8.98378e+04 1.35308e+06 2.95596e+02 -1.38614e+02 Constr. rmsd 2.88739e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 37898999 vol min/aver 0.321! load imb.: force 22.0% pme mesh/force 0.984 Step Time 37899000 75798.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51256e+03 2.44199e+04 1.82839e+04 1.75523e+02 3.48523e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58278e+04 -3.01056e+03 -2.58153e+05 6.23846e+02 -1.43835e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47749e+04 -8.90596e+04 1.35321e+06 2.93187e+02 -1.55079e+02 Constr. rmsd 3.01798e-06 DD step 37899999 vol min/aver 0.340 load imb.: force 16.9% pme mesh/force 1.069 Step Time 37900000 75800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.74809e+03 2.42511e+04 1.80425e+04 1.97321e+02 3.40865e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55091e+04 -2.13845e+03 -2.59119e+05 6.36050e+02 -1.44464e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50914e+04 -8.93730e+04 1.35309e+06 2.94881e+02 -5.35020e+02 Constr. rmsd 3.02561e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37900999 vol min/aver 0.333! load imb.: force 21.0% pme mesh/force 1.019 Step Time 37901000 75802.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52551e+03 2.38540e+04 1.80947e+04 1.81275e+02 3.48488e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55566e+04 -1.97635e+03 -2.59437e+05 5.66056e+02 -1.45150e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55525e+04 -8.95979e+04 1.35304e+06 2.97349e+02 2.74763e+02 Constr. rmsd 3.11401e-06 DD step 37901999 vol min/aver 0.285 load imb.: force 28.3% pme mesh/force 0.992 Step Time 37902000 75804.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48141e+03 2.41425e+04 1.80093e+04 1.75198e+02 3.55613e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56803e+04 -2.16505e+03 -2.59660e+05 6.46963e+02 -1.45134e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52220e+04 -8.99118e+04 1.35313e+06 2.95580e+02 -1.22991e+02 Constr. rmsd 2.79274e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 37902999 vol min/aver 0.382! load imb.: force 14.5% pme mesh/force 1.043 Step Time 37903000 75806.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58970e+03 2.38506e+04 1.79819e+04 1.75025e+02 3.50828e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60122e+04 -1.92648e+03 -2.59508e+05 6.65238e+02 -1.44652e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51075e+04 -8.95445e+04 1.35330e+06 2.94967e+02 3.93026e+02 Constr. rmsd 3.02731e-06 DD step 37903999 vol min/aver 0.334 load imb.: force 16.2% pme mesh/force 1.073 Step Time 37904000 75808.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42259e+03 2.42130e+04 1.80685e+04 2.27929e+02 3.37677e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58607e+04 -2.33634e+03 -2.59491e+05 5.95146e+02 -1.45063e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51399e+04 -8.99231e+04 1.35337e+06 2.95140e+02 -9.59265e+01 Constr. rmsd 2.98791e-06 DD step 37904999 vol min/aver 0.298 load imb.: force 11.0% pme mesh/force 1.085 Step Time 37905000 75810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42969e+03 2.43076e+04 1.79552e+04 1.53739e+02 3.56543e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59967e+04 -1.56853e+03 -2.60420e+05 6.26019e+02 -1.44954e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54532e+04 -8.95005e+04 1.35335e+06 2.96817e+02 4.15365e+02 Constr. rmsd 3.02195e-06 DD step 37905999 vol min/aver 0.317 load imb.: force 11.8% pme mesh/force 1.068 Step Time 37906000 75812.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60807e+03 2.42270e+04 1.78870e+04 2.00282e+02 3.45014e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59916e+04 -2.69830e+03 -2.58665e+05 6.21749e+02 -1.44378e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52428e+04 -8.91351e+04 1.35338e+06 2.95691e+02 -1.02146e+02 Constr. rmsd 3.03592e-06 DD step 37906999 vol min/aver 0.346 load imb.: force 10.5% pme mesh/force 1.072 Step Time 37907000 75814.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39892e+03 2.42481e+04 1.78921e+04 2.01608e+02 3.56740e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61034e+04 -2.36046e+03 -2.58982e+05 6.09471e+02 -1.44322e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46492e+04 -8.96726e+04 1.35336e+06 2.92514e+02 1.17411e+02 Constr. rmsd 2.93915e-06 DD step 37907999 vol min/aver 0.316 load imb.: force 31.0% pme mesh/force 0.988 Step Time 37908000 75816.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50789e+03 2.41980e+04 1.80915e+04 1.89194e+02 3.51529e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61849e+04 -1.83665e+03 -2.59853e+05 6.02103e+02 -1.44401e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49590e+04 -8.94418e+04 1.35336e+06 2.94172e+02 3.38562e+02 Constr. rmsd 3.03984e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 37908999 vol min/aver 0.296! load imb.: force 21.2% pme mesh/force 0.969 Step Time 37909000 75818.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41105e+03 2.43028e+04 1.80079e+04 1.97288e+02 3.38357e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58253e+04 -1.96028e+03 -2.58820e+05 6.09548e+02 -1.44043e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46455e+04 -8.93976e+04 1.35339e+06 2.92494e+02 -1.76740e+02 Constr. rmsd 2.99499e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37909999 vol min/aver 0.285! load imb.: force 23.7% pme mesh/force 1.088 Step Time 37910000 75820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37219e+03 2.42578e+04 1.80616e+04 1.90592e+02 3.48749e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56977e+04 -2.68607e+03 -2.58016e+05 6.34430e+02 -1.44000e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57019e+04 -8.82980e+04 1.35340e+06 2.98149e+02 -2.40287e+02 Constr. rmsd 3.02734e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37910999 vol min/aver 0.294! load imb.: force 13.5% pme mesh/force 1.079 Step Time 37911000 75822.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37753e+03 2.43848e+04 1.80697e+04 2.13601e+02 3.41552e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56240e+04 -2.15877e+03 -2.59119e+05 5.97365e+02 -1.44595e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46441e+04 -8.99508e+04 1.35347e+06 2.92487e+02 2.34589e+02 Constr. rmsd 2.96405e-06 DD step 37911999 vol min/aver 0.300 load imb.: force 26.4% pme mesh/force 0.966 Step Time 37912000 75824.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53109e+03 2.46440e+04 1.80563e+04 1.83394e+02 3.31449e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54392e+04 -2.53566e+03 -2.58514e+05 5.89734e+02 -1.44292e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56136e+04 -8.86782e+04 1.35351e+06 2.97676e+02 -5.48308e+02 Constr. rmsd 2.86791e-06 DD step 37912999 vol min/aver 0.347 load imb.: force 14.5% pme mesh/force 1.105 Step Time 37913000 75826.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31151e+03 2.42164e+04 1.82003e+04 2.12746e+02 3.52470e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59999e+04 -2.75518e+03 -2.58885e+05 6.48540e+02 -1.44526e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55112e+04 -8.90147e+04 1.35343e+06 2.97128e+02 1.99979e+02 Constr. rmsd 2.99956e-06 DD step 37913999 vol min/aver 0.342 load imb.: force 16.8% pme mesh/force 1.037 Step Time 37914000 75828.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35624e+03 2.44403e+04 1.81029e+04 1.78205e+02 3.60098e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62017e+04 -2.67983e+03 -2.58295e+05 6.22606e+02 -1.43472e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51019e+04 -8.83701e+04 1.35373e+06 2.94937e+02 3.28776e+01 Constr. rmsd 2.97788e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37914999 vol min/aver 0.374! load imb.: force 11.1% pme mesh/force 1.131 Step Time 37915000 75830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66362e+03 2.43521e+04 1.79402e+04 1.99527e+02 3.49476e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61327e+04 -2.12943e+03 -2.58595e+05 5.80857e+02 -1.43360e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55820e+04 -8.77782e+04 1.35368e+06 2.97507e+02 -2.98625e+01 Constr. rmsd 3.09657e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 37915999 vol min/aver 0.339! load imb.: force 24.6% pme mesh/force 0.991 Step Time 37916000 75832.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63679e+03 2.43792e+04 1.81113e+04 1.92453e+02 3.52043e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62472e+04 -2.77880e+03 -2.58164e+05 6.07018e+02 -1.43249e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58504e+04 -8.73985e+04 1.35370e+06 2.98944e+02 2.80756e+02 Constr. rmsd 3.09189e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37916999 vol min/aver 0.342! load imb.: force 33.3% pme mesh/force 0.990 Step Time 37917000 75834.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48426e+03 2.42675e+04 1.80544e+04 1.77713e+02 3.39847e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59064e+04 -2.55866e+03 -2.58356e+05 6.01028e+02 -1.44025e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54003e+04 -8.86243e+04 1.35372e+06 2.96534e+02 -2.57441e+02 Constr. rmsd 3.06044e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37917999 vol min/aver 0.306! load imb.: force 23.6% pme mesh/force 1.002 Step Time 37918000 75836.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61256e+03 2.42476e+04 1.80901e+04 1.65559e+02 3.42175e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60340e+04 -2.43794e+03 -2.58761e+05 6.26642e+02 -1.44000e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55674e+04 -8.84330e+04 1.35370e+06 2.97429e+02 -1.60024e+01 Constr. rmsd 3.07578e-06 DD step 37918999 vol min/aver 0.319 load imb.: force 10.2% pme mesh/force 1.104 Step Time 37919000 75838.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56855e+03 2.44076e+04 1.81848e+04 1.83537e+02 3.50338e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59345e+04 -2.60708e+03 -2.58130e+05 6.12318e+02 -1.43342e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55274e+04 -8.78148e+04 1.35392e+06 2.97214e+02 -4.85298e+02 Constr. rmsd 3.08276e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 37919999 vol min/aver 0.319! load imb.: force 22.9% pme mesh/force 1.038 Step Time 37920000 75840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56453e+03 2.41440e+04 1.79097e+04 2.01619e+02 3.47172e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59281e+04 -2.24818e+03 -2.59606e+05 5.93956e+02 -1.45041e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52865e+04 -8.97543e+04 1.35394e+06 2.95925e+02 -1.18431e+02 Constr. rmsd 2.93330e-06 DD step 37920999 vol min/aver 0.306 load imb.: force 11.3% pme mesh/force 1.088 Step Time 37921000 75842.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37060e+03 2.41664e+04 1.80179e+04 1.86502e+02 3.50321e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59232e+04 -2.65841e+03 -2.59379e+05 6.03218e+02 -1.45266e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54871e+04 -8.97790e+04 1.35407e+06 2.96999e+02 -2.68085e+01 Constr. rmsd 3.07847e-06 DD load balancing is limited by minimum cell size in dimension X Y DD step 37921999 vol min/aver 0.294! load imb.: force 29.4% pme mesh/force 0.984 Step Time 37922000 75844.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64214e+03 2.43539e+04 1.81716e+04 1.80588e+02 3.57256e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60422e+04 -2.37787e+03 -2.58717e+05 6.31995e+02 -1.43500e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48190e+04 -8.86813e+04 1.35406e+06 2.93423e+02 6.69522e+02 Constr. rmsd 2.98434e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 37922999 vol min/aver 0.267! load imb.: force 23.2% pme mesh/force 0.986 Step Time 37923000 75846.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37194e+03 2.46289e+04 1.80290e+04 1.76579e+02 3.46363e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58535e+04 -2.27590e+03 -2.58989e+05 6.10444e+02 -1.44131e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49834e+04 -8.91472e+04 1.35415e+06 2.94303e+02 -1.60390e+01 Constr. rmsd 2.95309e-06 DD step 37923999 vol min/aver 0.307 load imb.: force 17.9% pme mesh/force 1.034 Step Time 37924000 75848.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56371e+03 2.43312e+04 1.81543e+04 1.59939e+02 3.46466e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57927e+04 -1.89161e+03 -2.59387e+05 5.88025e+02 -1.44224e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41943e+04 -9.00295e+04 1.35402e+06 2.90079e+02 5.48340e+00 Constr. rmsd 2.88300e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37924999 vol min/aver 0.300! load imb.: force 9.9% pme mesh/force 1.062 Step Time 37925000 75850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55212e+03 2.46306e+04 1.80343e+04 1.65343e+02 3.27750e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55128e+04 -2.59287e+03 -2.58231e+05 5.93733e+02 -1.44057e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50359e+04 -8.90213e+04 1.35400e+06 2.94584e+02 -2.01831e+02 Constr. rmsd 2.81901e-06 DD step 37925999 vol min/aver 0.295 load imb.: force 10.5% pme mesh/force 1.069 Step Time 37926000 75852.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53308e+03 2.44392e+04 1.79538e+04 1.85641e+02 3.43692e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58858e+04 -1.91418e+03 -2.59562e+05 6.32863e+02 -1.44409e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53908e+04 -8.90184e+04 1.35412e+06 2.96483e+02 2.28790e+02 Constr. rmsd 3.00120e-06 DD step 37926999 vol min/aver 0.290 load imb.: force 20.0% pme mesh/force 1.019 Step Time 37927000 75854.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52357e+03 2.41376e+04 1.80654e+04 1.90515e+02 3.48214e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59104e+04 -2.05190e+03 -2.59356e+05 5.86172e+02 -1.44513e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59346e+04 -8.85780e+04 1.35428e+06 2.99394e+02 -2.58722e+02 Constr. rmsd 3.01525e-06 DD step 37927999 vol min/aver 0.317 load imb.: force 13.0% pme mesh/force 1.059 Step Time 37928000 75856.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52473e+03 2.46754e+04 1.81324e+04 2.09131e+02 3.34124e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56406e+04 -2.30200e+03 -2.58940e+05 6.13133e+02 -1.44105e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55525e+04 -8.85529e+04 1.35432e+06 2.97349e+02 2.85490e+02 Constr. rmsd 2.96799e-06 DD step 37928999 vol min/aver 0.310 load imb.: force 12.4% pme mesh/force 1.076 Step Time 37929000 75858.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51070e+03 2.41726e+04 1.81333e+04 1.89131e+02 3.38138e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56517e+04 -2.63903e+03 -2.58362e+05 6.10374e+02 -1.44351e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58393e+04 -8.85120e+04 1.35414e+06 2.98884e+02 4.97590e+00 Constr. rmsd 3.09942e-06 DD step 37929999 vol min/aver 0.303 load imb.: force 11.4% pme mesh/force 1.080 Step Time 37930000 75860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57987e+03 2.44115e+04 1.81565e+04 1.62704e+02 3.51524e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55765e+04 -2.48499e+03 -2.58672e+05 6.01369e+02 -1.44153e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48322e+04 -8.93207e+04 1.35430e+06 2.93494e+02 -1.17423e+02 Constr. rmsd 3.04184e-06 DD step 37930999 vol min/aver 0.271 load imb.: force 16.0% pme mesh/force 1.019 Step Time 37931000 75862.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35475e+03 2.43616e+04 1.80284e+04 1.97858e+02 3.43140e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57665e+04 -3.28023e+03 -2.58539e+05 6.09286e+02 -1.45069e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47288e+04 -9.03402e+04 1.35453e+06 2.92940e+02 -3.13040e+02 Constr. rmsd 3.06449e-06 DD step 37931999 vol min/aver 0.278 load imb.: force 11.0% pme mesh/force 1.045 Step Time 37932000 75864.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63890e+03 2.44098e+04 1.80761e+04 1.75660e+02 3.45484e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57626e+04 -2.13529e+03 -2.59174e+05 6.31896e+02 -1.44159e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47914e+04 -8.93676e+04 1.35454e+06 2.93275e+02 -2.97410e+02 Constr. rmsd 3.03577e-06 DD step 37932999 vol min/aver 0.306 load imb.: force 20.3% pme mesh/force 1.027 Step Time 37933000 75866.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65518e+03 2.42816e+04 1.80574e+04 1.68394e+02 3.47407e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60739e+04 -2.74991e+03 -2.58662e+05 6.27911e+02 -1.44074e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54001e+04 -8.86736e+04 1.35459e+06 2.96533e+02 -2.16323e+02 Constr. rmsd 2.96916e-06 DD step 37933999 vol min/aver 0.364 load imb.: force 13.0% pme mesh/force 1.064 Step Time 37934000 75868.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56177e+03 2.45143e+04 1.81587e+04 2.06788e+02 3.52336e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58561e+04 -2.32333e+03 -2.58968e+05 6.20205e+02 -1.43850e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56565e+04 -8.81936e+04 1.35466e+06 2.97906e+02 2.67134e+02 Constr. rmsd 3.11069e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37934999 vol min/aver 0.371! load imb.: force 16.4% pme mesh/force 1.066 Step Time 37935000 75870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55983e+03 2.45553e+04 1.79804e+04 1.65208e+02 3.48373e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59372e+04 -2.00321e+03 -2.59240e+05 5.92614e+02 -1.43969e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54226e+04 -8.85465e+04 1.35456e+06 2.96654e+02 -1.36789e+02 Constr. rmsd 3.04612e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37935999 vol min/aver 0.358! load imb.: force 9.9% pme mesh/force 1.108 Step Time 37936000 75872.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53959e+03 2.43398e+04 1.78084e+04 1.40984e+02 3.49934e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62422e+04 -2.26669e+03 -2.59384e+05 5.79078e+02 -1.44502e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60524e+04 -8.84494e+04 1.35453e+06 3.00025e+02 2.66173e+02 Constr. rmsd 3.02747e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 37936999 vol min/aver 0.333! load imb.: force 18.1% pme mesh/force 1.065 Step Time 37937000 75874.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44175e+03 2.40365e+04 1.81113e+04 1.93886e+02 3.43225e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59185e+04 -2.65529e+03 -2.59039e+05 5.94477e+02 -1.44966e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53958e+04 -8.95698e+04 1.35459e+06 2.96510e+02 -2.45692e+02 Constr. rmsd 3.08630e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 37937999 vol min/aver 0.348! load imb.: force 21.1% pme mesh/force 0.998 Step Time 37938000 75876.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32566e+03 2.43906e+04 1.80780e+04 1.88284e+02 3.46862e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59926e+04 -2.72006e+03 -2.58620e+05 6.29904e+02 -1.44267e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54327e+04 -8.88342e+04 1.35449e+06 2.96708e+02 1.46310e+02 Constr. rmsd 2.96993e-06 DD step 37938999 vol min/aver 0.369 load imb.: force 22.0% pme mesh/force 1.030 Step Time 37939000 75878.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60440e+03 2.47335e+04 1.82190e+04 1.54103e+02 3.51180e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60667e+04 -2.62951e+03 -2.58601e+05 6.17053e+02 -1.43324e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53744e+04 -8.79491e+04 1.35471e+06 2.96396e+02 1.28672e+02 Constr. rmsd 3.04501e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37939999 vol min/aver 0.284! load imb.: force 16.1% pme mesh/force 1.036 Step Time 37940000 75880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47180e+03 2.40518e+04 1.80466e+04 1.74247e+02 3.39213e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58989e+04 -1.70028e+03 -2.60120e+05 6.00430e+02 -1.45184e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52747e+04 -8.99095e+04 1.35450e+06 2.95862e+02 1.62976e+02 Constr. rmsd 3.11313e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 37940999 vol min/aver 0.353! load imb.: force 11.3% pme mesh/force 1.139 Step Time 37941000 75882.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46366e+03 2.39147e+04 1.82254e+04 1.60769e+02 3.48524e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59379e+04 -3.14929e+03 -2.58048e+05 6.00750e+02 -1.44408e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54165e+04 -8.89920e+04 1.35464e+06 2.96621e+02 -1.04863e+02 Constr. rmsd 3.07690e-06 DD step 37941999 vol min/aver 0.373 load imb.: force 19.0% pme mesh/force 1.014 Step Time 37942000 75884.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54884e+03 2.41926e+04 1.79568e+04 1.74902e+02 3.54797e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59832e+04 -2.30993e+03 -2.58643e+05 5.84475e+02 -1.43964e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56736e+04 -8.82903e+04 1.35472e+06 2.97997e+02 -1.97460e+01 Constr. rmsd 2.84412e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 37942999 vol min/aver 0.313! load imb.: force 13.1% pme mesh/force 1.068 Step Time 37943000 75886.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46711e+03 2.42311e+04 1.78646e+04 2.06576e+02 3.40651e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59905e+04 -2.79724e+03 -2.59289e+05 5.98377e+02 -1.45322e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48948e+04 -9.04270e+04 1.35471e+06 2.93829e+02 -4.37381e+02 Constr. rmsd 2.97341e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37943999 vol min/aver 0.310! load imb.: force 12.3% pme mesh/force 1.105 Step Time 37944000 75888.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33553e+03 2.37244e+04 1.79928e+04 1.80205e+02 3.42330e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58997e+04 -2.04605e+03 -2.59624e+05 6.12116e+02 -1.45502e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53422e+04 -9.01601e+04 1.35467e+06 2.96223e+02 4.23823e+01 Constr. rmsd 2.94782e-06 DD step 37944999 vol min/aver 0.307 load imb.: force 20.2% pme mesh/force 1.083 Step Time 37945000 75890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53890e+03 2.40101e+04 1.79928e+04 1.65787e+02 3.37429e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57124e+04 -2.28063e+03 -2.58729e+05 6.15265e+02 -1.44600e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50127e+04 -8.95875e+04 1.35470e+06 2.94460e+02 -4.00324e+02 Constr. rmsd 3.00491e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37945999 vol min/aver 0.329! load imb.: force 15.7% pme mesh/force 1.035 Step Time 37946000 75892.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68333e+03 2.43364e+04 1.80815e+04 1.42063e+02 3.49765e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59145e+04 -2.49272e+03 -2.58891e+05 6.05997e+02 -1.44123e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45604e+04 -8.95622e+04 1.35494e+06 2.92039e+02 -1.52067e+02 Constr. rmsd 2.89739e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 37946999 vol min/aver 0.296! load imb.: force 25.1% pme mesh/force 1.002 Step Time 37947000 75894.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62234e+03 2.41076e+04 1.79677e+04 1.89465e+02 3.38540e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58052e+04 -2.49497e+03 -2.59148e+05 6.42372e+02 -1.44923e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50010e+04 -8.99217e+04 1.35510e+06 2.94397e+02 -3.80559e+02 Constr. rmsd 2.93015e-06 DD step 37947999 vol min/aver 0.340 load imb.: force 9.1% pme mesh/force 1.160 Step Time 37948000 75896.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48055e+03 2.41378e+04 1.80372e+04 1.68520e+02 3.47930e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61391e+04 -2.00346e+03 -2.60415e+05 5.91351e+02 -1.45385e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56473e+04 -8.97374e+04 1.35523e+06 2.97856e+02 2.45215e+02 Constr. rmsd 3.07878e-06 DD step 37948999 vol min/aver 0.308 load imb.: force 9.8% pme mesh/force 1.091 Step Time 37949000 75898.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53769e+03 2.39753e+04 1.80716e+04 1.74793e+02 3.48789e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58943e+04 -3.04582e+03 -2.58936e+05 5.82592e+02 -1.45257e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49651e+04 -9.02920e+04 1.35527e+06 2.94205e+02 2.21612e+02 Constr. rmsd 3.08916e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37949999 vol min/aver 0.301! load imb.: force 24.2% pme mesh/force 0.939 Step Time 37950000 75900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55802e+03 2.44775e+04 1.79078e+04 1.81456e+02 3.45848e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59732e+04 -2.89951e+03 -2.59233e+05 6.17816e+02 -1.44958e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51861e+04 -8.97720e+04 1.35542e+06 2.95388e+02 4.94563e+01 Constr. rmsd 3.00832e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37950999 vol min/aver 0.317! load imb.: force 15.2% pme mesh/force 1.018 Step Time 37951000 75902.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38923e+03 2.43354e+04 1.80616e+04 1.86436e+02 3.46993e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58482e+04 -3.12758e+03 -2.59117e+05 5.93331e+02 -1.45360e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62658e+04 -8.90943e+04 1.35531e+06 3.01167e+02 1.25574e+00 Constr. rmsd 3.11254e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37951999 vol min/aver 0.302! load imb.: force 19.1% pme mesh/force 1.017 Step Time 37952000 75904.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42751e+03 2.43359e+04 1.79917e+04 1.63371e+02 3.41869e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58866e+04 -2.01606e+03 -2.59871e+05 6.23038e+02 -1.45041e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49712e+04 -9.00696e+04 1.35525e+06 2.94237e+02 -5.13086e+02 Constr. rmsd 2.95141e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37952999 vol min/aver 0.320! load imb.: force 15.4% pme mesh/force 1.044 Step Time 37953000 75906.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57317e+03 2.41278e+04 1.80328e+04 1.89897e+02 3.51391e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57669e+04 -2.71147e+03 -2.58559e+05 6.21186e+02 -1.44445e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56842e+04 -8.87610e+04 1.35532e+06 2.98054e+02 2.03171e+02 Constr. rmsd 3.16235e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37953999 vol min/aver 0.326! load imb.: force 13.6% pme mesh/force 1.105 Step Time 37954000 75908.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43206e+03 2.46783e+04 1.78692e+04 1.67955e+02 3.48704e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57624e+04 -3.00868e+03 -2.58900e+05 5.71031e+02 -1.44941e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57901e+04 -8.91510e+04 1.35545e+06 2.98621e+02 4.66341e+02 Constr. rmsd 3.00794e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 37954999 vol min/aver 0.317! load imb.: force 11.2% pme mesh/force 1.197 Step Time 37955000 75910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39396e+03 2.41450e+04 1.80406e+04 1.82460e+02 3.53569e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57953e+04 -2.46504e+03 -2.59748e+05 6.34833e+02 -1.45485e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48803e+04 -9.06050e+04 1.35534e+06 2.93751e+02 2.38447e+02 Constr. rmsd 2.89324e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 37955999 vol min/aver 0.338! load imb.: force 9.6% pme mesh/force 1.161 Step Time 37956000 75912.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28794e+03 2.42456e+04 1.80463e+04 1.92686e+02 3.54465e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59186e+04 -2.38931e+03 -2.59643e+05 5.95694e+02 -1.45201e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48355e+04 -9.03655e+04 1.35552e+06 2.93511e+02 7.56675e+02 Constr. rmsd 2.95846e-06 DD step 37956999 vol min/aver 0.318 load imb.: force 11.4% pme mesh/force 1.096 Step Time 37957000 75914.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41667e+03 2.43335e+04 1.79729e+04 1.68194e+02 3.59159e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59305e+04 -2.66267e+03 -2.58818e+05 5.68136e+02 -1.44499e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58073e+04 -8.86918e+04 1.35564e+06 2.98713e+02 2.72878e+02 Constr. rmsd 3.12099e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 37957999 vol min/aver 0.311! load imb.: force 22.3% pme mesh/force 0.907 Step Time 37958000 75916.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34485e+03 2.45169e+04 1.80500e+04 1.76659e+02 3.49680e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56357e+04 -3.25646e+03 -2.57329e+05 5.93040e+02 -1.43771e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64479e+04 -8.73235e+04 1.35566e+06 3.02142e+02 1.73121e+02 Constr. rmsd 3.10585e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 37958999 vol min/aver 0.346! load imb.: force 14.9% pme mesh/force 1.074 Step Time 37959000 75918.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65831e+03 2.41735e+04 1.80364e+04 1.76291e+02 3.54400e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57857e+04 -3.23517e+03 -2.57765e+05 6.30542e+02 -1.43996e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59280e+04 -8.80677e+04 1.35549e+06 2.99359e+02 -3.79632e+02 Constr. rmsd 3.02481e-06 DD step 37959999 vol min/aver 0.309 load imb.: force 19.1% pme mesh/force 1.038 Step Time 37960000 75920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52727e+03 2.44655e+04 1.80292e+04 1.96435e+02 3.46029e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58534e+04 -2.76906e+03 -2.58592e+05 5.90011e+02 -1.44239e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50860e+04 -8.91530e+04 1.35545e+06 2.94852e+02 -5.23423e+02 Constr. rmsd 3.04473e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 37960999 vol min/aver 0.339! load imb.: force 23.1% pme mesh/force 1.004 Step Time 37961000 75922.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53083e+03 2.42545e+04 1.79149e+04 1.97521e+02 3.53915e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58787e+04 -2.43424e+03 -2.58869e+05 5.98025e+02 -1.44389e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45412e+04 -8.98482e+04 1.35561e+06 2.91936e+02 1.28222e+01 Constr. rmsd 2.91170e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37961999 vol min/aver 0.318! load imb.: force 13.0% pme mesh/force 1.183 Step Time 37962000 75924.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44995e+03 2.43550e+04 1.80720e+04 1.55122e+02 3.46337e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57954e+04 -2.64395e+03 -2.58420e+05 6.06948e+02 -1.44166e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53856e+04 -8.87806e+04 1.35579e+06 2.96455e+02 -3.34049e+01 Constr. rmsd 3.18242e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37962999 vol min/aver 0.322! load imb.: force 8.5% pme mesh/force 1.148 Step Time 37963000 75926.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45432e+03 2.43052e+04 1.78202e+04 1.83807e+02 3.52990e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57817e+04 -2.29618e+03 -2.59184e+05 5.93413e+02 -1.44811e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54830e+04 -8.93284e+04 1.35592e+06 2.96977e+02 4.16570e+02 Constr. rmsd 2.97173e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 37963999 vol min/aver 0.290! load imb.: force 15.6% pme mesh/force 0.997 Step Time 37964000 75928.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45119e+03 2.44648e+04 1.79008e+04 1.72575e+02 3.44011e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59730e+04 -2.16867e+03 -2.59098e+05 6.30651e+02 -1.44234e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57591e+04 -8.84745e+04 1.35574e+06 2.98455e+02 5.28354e+02 Constr. rmsd 3.01941e-06 DD step 37964999 vol min/aver 0.295 load imb.: force 22.0% pme mesh/force 1.029 Step Time 37965000 75930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66448e+03 2.48821e+04 1.79918e+04 1.60318e+02 3.42517e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56418e+04 -3.01559e+03 -2.57633e+05 6.37674e+02 -1.43245e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61746e+04 -8.70708e+04 1.35569e+06 3.00679e+02 -6.34933e+01 Constr. rmsd 2.92505e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 37965999 vol min/aver 0.265! load imb.: force 26.4% pme mesh/force 1.025 Step Time 37966000 75932.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41415e+03 2.43479e+04 1.80451e+04 1.87190e+02 3.50610e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57960e+04 -3.27659e+03 -2.57580e+05 6.07731e+02 -1.43952e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61566e+04 -8.77955e+04 1.35571e+06 3.00582e+02 1.83221e+02 Constr. rmsd 3.09691e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37966999 vol min/aver 0.281! load imb.: force 11.2% pme mesh/force 1.074 Step Time 37967000 75934.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54382e+03 2.43453e+04 1.79613e+04 2.23140e+02 3.43168e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55591e+04 -2.38029e+03 -2.58342e+05 6.06500e+02 -1.44052e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53811e+04 -8.86705e+04 1.35568e+06 2.96431e+02 -1.01157e+02 Constr. rmsd 3.05078e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37967999 vol min/aver 0.266! load imb.: force 29.8% pme mesh/force 0.994 Step Time 37968000 75936.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44403e+03 2.45469e+04 1.79722e+04 2.10674e+02 3.43656e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56610e+04 -2.90703e+03 -2.57865e+05 5.84748e+02 -1.43916e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51691e+04 -8.87467e+04 1.35581e+06 2.95297e+02 8.38318e+01 Constr. rmsd 2.96981e-06 DD step 37968999 vol min/aver 0.328 load imb.: force 13.4% pme mesh/force 1.060 Step Time 37969000 75938.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63122e+03 2.48096e+04 1.78933e+04 1.89074e+02 3.33124e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58978e+04 -2.59724e+03 -2.58311e+05 6.22242e+02 -1.43534e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60244e+04 -8.75095e+04 1.35579e+06 2.99875e+02 -4.71047e+02 Constr. rmsd 3.04937e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37969999 vol min/aver 0.340! load imb.: force 24.5% pme mesh/force 0.995 Step Time 37970000 75940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41761e+03 2.43590e+04 1.81070e+04 1.82969e+02 3.55940e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57342e+04 -2.69069e+03 -2.58213e+05 6.34239e+02 -1.43909e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53693e+04 -8.85401e+04 1.35583e+06 2.96369e+02 -6.67250e+01 Constr. rmsd 3.07688e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37970999 vol min/aver 0.309! load imb.: force 24.5% pme mesh/force 1.012 Step Time 37971000 75942.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59920e+03 2.44667e+04 1.79338e+04 2.07445e+02 3.50733e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57682e+04 -2.27211e+03 -2.58798e+05 6.30055e+02 -1.43958e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56620e+04 -8.82958e+04 1.35598e+06 2.97935e+02 1.39742e+02 Constr. rmsd 3.09959e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37971999 vol min/aver 0.331! load imb.: force 19.3% pme mesh/force 1.029 Step Time 37972000 75944.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49790e+03 2.39716e+04 1.78560e+04 1.97005e+02 3.54739e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58670e+04 -2.61017e+03 -2.58322e+05 6.61890e+02 -1.44334e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60711e+04 -8.82624e+04 1.35597e+06 3.00125e+02 2.30478e+02 Constr. rmsd 2.91849e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 37972999 vol min/aver 0.320! load imb.: force 21.7% pme mesh/force 0.998 Step Time 37973000 75946.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57409e+03 2.43263e+04 1.78904e+04 1.61283e+02 3.52733e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59304e+04 -2.22510e+03 -2.58845e+05 6.18999e+02 -1.44041e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51738e+04 -8.88674e+04 1.35590e+06 2.95322e+02 -6.31288e+01 Constr. rmsd 3.05478e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37973999 vol min/aver 0.339! load imb.: force 17.5% pme mesh/force 1.048 Step Time 37974000 75948.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43758e+03 2.43643e+04 1.80327e+04 2.04083e+02 3.48379e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57788e+04 -2.82737e+03 -2.58288e+05 6.23291e+02 -1.44191e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49613e+04 -8.92295e+04 1.35587e+06 2.94184e+02 -1.09762e+02 Constr. rmsd 3.09092e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37974999 vol min/aver 0.341! load imb.: force 12.6% pme mesh/force 1.077 Step Time 37975000 75950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32118e+03 2.44140e+04 1.81272e+04 2.00974e+02 3.49676e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58183e+04 -2.68383e+03 -2.58903e+05 6.47835e+02 -1.44560e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55399e+04 -8.90203e+04 1.35596e+06 2.97282e+02 2.04644e+01 Constr. rmsd 3.08247e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37975999 vol min/aver 0.338! load imb.: force 12.2% pme mesh/force 1.098 Step Time 37976000 75952.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55031e+03 2.42461e+04 1.81251e+04 1.61672e+02 3.58697e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58258e+04 -2.26451e+03 -2.58644e+05 5.75480e+02 -1.43837e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52881e+04 -8.85487e+04 1.35601e+06 2.95934e+02 1.80564e+02 Constr. rmsd 3.04579e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 37976999 vol min/aver 0.282! load imb.: force 17.3% pme mesh/force 1.079 Step Time 37977000 75954.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46299e+03 2.41688e+04 1.79412e+04 1.89278e+02 3.52180e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59528e+04 -2.61538e+03 -2.58331e+05 5.50878e+02 -1.44158e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53696e+04 -8.87889e+04 1.35616e+06 2.96370e+02 7.22398e+02 Constr. rmsd 3.05263e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37977999 vol min/aver 0.322! load imb.: force 10.8% pme mesh/force 1.115 Step Time 37978000 75956.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49491e+03 2.43335e+04 1.81327e+04 2.08516e+02 3.51610e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57060e+04 -2.87165e+03 -2.58052e+05 6.36447e+02 -1.43895e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56993e+04 -8.81957e+04 1.35620e+06 2.98135e+02 5.62394e+01 Constr. rmsd 2.92490e-06 DD step 37978999 vol min/aver 0.333 load imb.: force 9.5% pme mesh/force 1.089 Step Time 37979000 75958.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48437e+03 2.46477e+04 1.81476e+04 1.89650e+02 3.44078e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53852e+04 -2.99631e+03 -2.57552e+05 5.93400e+02 -1.43660e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53650e+04 -8.82950e+04 1.35627e+06 2.96345e+02 -9.86051e+01 Constr. rmsd 3.10268e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37979999 vol min/aver 0.322! load imb.: force 13.4% pme mesh/force 1.056 Step Time 37980000 75960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47529e+03 2.43912e+04 1.81761e+04 1.84438e+02 3.44667e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56547e+04 -2.76951e+03 -2.57267e+05 6.20367e+02 -1.43088e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58160e+04 -8.72719e+04 1.35635e+06 2.98759e+02 6.51824e+02 Constr. rmsd 3.12575e-06 DD step 37980999 vol min/aver 0.337 load imb.: force 10.3% pme mesh/force 1.118 Step Time 37981000 75962.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62937e+03 2.42538e+04 1.80709e+04 2.07578e+02 3.46278e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57808e+04 -2.19610e+03 -2.58786e+05 6.56646e+02 -1.43920e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57593e+04 -8.81606e+04 1.35635e+06 2.98456e+02 2.88277e+02 Constr. rmsd 3.11106e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37981999 vol min/aver 0.349! load imb.: force 9.5% pme mesh/force 1.062 Step Time 37982000 75964.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54192e+03 2.45750e+04 1.79978e+04 1.63175e+02 3.58388e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58615e+04 -2.58874e+03 -2.59092e+05 5.89545e+02 -1.44368e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49367e+04 -8.94315e+04 1.35651e+06 2.94053e+02 1.09949e+01 Constr. rmsd 2.87822e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37982999 vol min/aver 0.350! load imb.: force 10.6% pme mesh/force 1.080 Step Time 37983000 75966.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44556e+03 2.44093e+04 1.80060e+04 1.66144e+02 3.38565e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56423e+04 -2.70940e+03 -2.58694e+05 6.01836e+02 -1.44747e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56351e+04 -8.91120e+04 1.35642e+06 2.97791e+02 -1.25669e+02 Constr. rmsd 2.91398e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37983999 vol min/aver 0.329! load imb.: force 10.0% pme mesh/force 1.132 Step Time 37984000 75968.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59621e+03 2.47104e+04 1.80588e+04 1.90136e+02 3.42749e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57527e+04 -2.79454e+03 -2.58059e+05 5.95683e+02 -1.43523e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53349e+04 -8.81878e+04 1.35640e+06 2.96184e+02 9.38538e+01 Constr. rmsd 2.97818e-06 DD step 37984999 vol min/aver 0.314 load imb.: force 12.2% pme mesh/force 1.107 Step Time 37985000 75970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36973e+03 2.44805e+04 1.80694e+04 1.86143e+02 3.51241e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59723e+04 -2.48417e+03 -2.58635e+05 6.00584e+02 -1.43928e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55878e+04 -8.83401e+04 1.35647e+06 2.97538e+02 1.31650e+02 Constr. rmsd 3.09303e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37985999 vol min/aver 0.308! load imb.: force 9.7% pme mesh/force 1.104 Step Time 37986000 75972.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65184e+03 2.42008e+04 1.79404e+04 1.86143e+02 3.47277e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58720e+04 -2.54702e+03 -2.58783e+05 6.18742e+02 -1.44387e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49545e+04 -8.94328e+04 1.35653e+06 2.94148e+02 -2.40344e+02 Constr. rmsd 3.05759e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 37986999 vol min/aver 0.329! load imb.: force 12.2% pme mesh/force 1.071 Step Time 37987000 75974.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60614e+03 2.43951e+04 1.83413e+04 1.65439e+02 3.39259e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57444e+04 -2.61574e+03 -2.58364e+05 5.87933e+02 -1.43747e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51707e+04 -8.85759e+04 1.35663e+06 2.95305e+02 -1.89966e+02 Constr. rmsd 2.93217e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37987999 vol min/aver 0.330! load imb.: force 16.5% pme mesh/force 1.068 Step Time 37988000 75976.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41985e+03 2.43410e+04 1.80438e+04 1.93717e+02 3.48699e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57223e+04 -2.66802e+03 -2.58181e+05 6.10949e+02 -1.44030e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46239e+04 -8.94064e+04 1.35661e+06 2.92379e+02 -1.28613e+02 Constr. rmsd 2.88751e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37988999 vol min/aver 0.324! load imb.: force 12.8% pme mesh/force 1.094 Step Time 37989000 75978.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35315e+03 2.47284e+04 1.79110e+04 1.66108e+02 3.62491e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56973e+04 -2.02274e+03 -2.59475e+05 6.21165e+02 -1.44395e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55109e+04 -8.88844e+04 1.35665e+06 2.97126e+02 6.96436e+02 Constr. rmsd 2.97746e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 37989999 vol min/aver 0.317! load imb.: force 11.1% pme mesh/force 1.109 Step Time 37990000 75980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38345e+03 2.43344e+04 1.80122e+04 1.41977e+02 3.40462e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57812e+04 -2.58669e+03 -2.58926e+05 5.90346e+02 -1.44865e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54515e+04 -8.94133e+04 1.35664e+06 2.96808e+02 -2.38670e+02 Constr. rmsd 3.08849e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37990999 vol min/aver 0.316! load imb.: force 12.1% pme mesh/force 1.109 Step Time 37991000 75982.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40319e+03 2.42284e+04 1.80546e+04 1.82826e+02 3.51562e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57604e+04 -2.80243e+03 -2.58444e+05 5.84246e+02 -1.44517e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53336e+04 -8.91834e+04 1.35678e+06 2.96177e+02 -9.84018e+01 Constr. rmsd 2.98394e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 37991999 vol min/aver 0.296! load imb.: force 11.3% pme mesh/force 1.124 Step Time 37992000 75984.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46086e+03 2.43519e+04 1.78875e+04 1.99762e+02 3.41057e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55351e+04 -2.68219e+03 -2.58710e+05 6.30774e+02 -1.44915e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51184e+04 -8.97969e+04 1.35669e+06 2.95025e+02 -5.20939e+02 Constr. rmsd 2.89307e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 37992999 vol min/aver 0.306! load imb.: force 10.2% pme mesh/force 1.081 Step Time 37993000 75986.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45422e+03 2.45370e+04 1.80224e+04 2.24162e+02 3.48455e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59756e+04 -2.32451e+03 -2.58928e+05 6.21524e+02 -1.43933e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59151e+04 -8.80182e+04 1.35685e+06 2.99290e+02 3.70408e+02 Constr. rmsd 3.05310e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37993999 vol min/aver 0.322! load imb.: force 9.7% pme mesh/force 1.109 Step Time 37994000 75988.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32150e+03 2.40995e+04 1.82179e+04 1.85845e+02 3.54220e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57765e+04 -2.31172e+03 -2.58994e+05 5.80664e+02 -1.44582e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56804e+04 -8.89012e+04 1.35681e+06 2.98033e+02 4.84457e+02 Constr. rmsd 3.07976e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37994999 vol min/aver 0.321! load imb.: force 9.9% pme mesh/force 1.107 Step Time 37995000 75990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58508e+03 2.46834e+04 1.80682e+04 1.68394e+02 3.41098e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57616e+04 -2.72551e+03 -2.58194e+05 6.23342e+02 -1.43619e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43973e+04 -8.92214e+04 1.35688e+06 2.91166e+02 -5.29303e+02 Constr. rmsd 3.06890e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37995999 vol min/aver 0.340! load imb.: force 9.4% pme mesh/force 1.098 Step Time 37996000 75992.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44204e+03 2.45874e+04 1.81194e+04 1.57032e+02 3.43233e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60010e+04 -2.41307e+03 -2.58527e+05 6.05175e+02 -1.43596e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58262e+04 -8.77698e+04 1.35677e+06 2.98814e+02 -2.88048e+02 Constr. rmsd 3.00720e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37996999 vol min/aver 0.352! load imb.: force 10.3% pme mesh/force 1.097 Step Time 37997000 75994.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54440e+03 2.38304e+04 1.81892e+04 1.58131e+02 3.47447e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61085e+04 -2.37431e+03 -2.59054e+05 5.98501e+02 -1.44525e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43451e+04 -9.01799e+04 1.35669e+06 2.90886e+02 -2.97495e+01 Constr. rmsd 3.02236e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37997999 vol min/aver 0.366! load imb.: force 9.3% pme mesh/force 1.141 Step Time 37998000 75996.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54021e+03 2.42032e+04 1.80158e+04 1.88261e+02 3.46977e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59863e+04 -1.74646e+03 -2.59869e+05 6.05134e+02 -1.44607e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55745e+04 -8.90323e+04 1.35672e+06 2.97467e+02 7.38289e+01 Constr. rmsd 3.03204e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37998999 vol min/aver 0.322! load imb.: force 10.1% pme mesh/force 1.067 Step Time 37999000 75998.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41204e+03 2.42060e+04 1.80513e+04 2.33807e+02 3.44235e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58158e+04 -2.33468e+03 -2.59330e+05 6.23824e+02 -1.44880e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55439e+04 -8.93361e+04 1.35682e+06 2.97303e+02 -6.32100e+00 Constr. rmsd 2.93320e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37999999 vol min/aver 0.329! load imb.: force 9.4% pme mesh/force 1.111 Step Time 38000000 76000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51826e+03 2.43407e+04 1.77723e+04 1.53709e+02 3.47828e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58788e+04 -1.90548e+03 -2.58859e+05 6.25897e+02 -1.43997e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54137e+04 -8.85831e+04 1.35689e+06 2.96606e+02 1.41931e+02 Constr. rmsd 3.05895e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38000999 vol min/aver 0.326! load imb.: force 8.4% pme mesh/force 1.074 Step Time 38001000 76002.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42712e+03 2.47199e+04 1.78737e+04 2.12526e+02 3.39802e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59944e+04 -2.59056e+03 -2.58294e+05 6.24700e+02 -1.43634e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60709e+04 -8.75630e+04 1.35696e+06 3.00124e+02 -2.86888e+01 Constr. rmsd 2.97245e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38001999 vol min/aver 0.326! load imb.: force 10.6% pme mesh/force 1.117 Step Time 38002000 76004.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41361e+03 2.43950e+04 1.79627e+04 1.70223e+02 3.52548e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61992e+04 -2.31911e+03 -2.58563e+05 6.40772e+02 -1.43576e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58771e+04 -8.76985e+04 1.35690e+06 2.99086e+02 -1.04223e+02 Constr. rmsd 3.25003e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38002999 vol min/aver 0.330! load imb.: force 11.3% pme mesh/force 1.145 Step Time 38003000 76006.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64107e+03 2.42294e+04 1.79800e+04 1.62367e+02 3.44722e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63657e+04 -2.75840e+03 -2.57478e+05 6.28122e+02 -1.42783e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56465e+04 -8.71360e+04 1.35685e+06 2.97852e+02 -4.27311e+02 Constr. rmsd 3.06222e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38003999 vol min/aver 0.337! load imb.: force 11.6% pme mesh/force 1.091 Step Time 38004000 76008.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60548e+03 2.45686e+04 1.82137e+04 1.77401e+02 3.48296e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59466e+04 -2.61107e+03 -2.58268e+05 6.59221e+02 -1.43225e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57434e+04 -8.74817e+04 1.35697e+06 2.98371e+02 3.40849e+01 Constr. rmsd 3.03916e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38004999 vol min/aver 0.337! load imb.: force 8.5% pme mesh/force 1.109 Step Time 38005000 76010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69666e+03 2.37817e+04 1.82062e+04 2.23807e+02 3.58628e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63089e+04 -2.96087e+03 -2.58281e+05 5.75198e+02 -1.43863e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60718e+04 -8.77917e+04 1.35708e+06 3.00128e+02 -1.66077e+02 Constr. rmsd 3.10354e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38005999 vol min/aver 0.323! load imb.: force 11.4% pme mesh/force 1.095 Step Time 38006000 76012.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52091e+03 2.42449e+04 1.81244e+04 1.94475e+02 3.49876e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61700e+04 -2.42162e+03 -2.58708e+05 6.14593e+02 -1.43761e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50169e+04 -8.87442e+04 1.35726e+06 2.94482e+02 1.55783e+02 Constr. rmsd 2.92785e-06 DD step 38006999 vol min/aver 0.345 load imb.: force 11.7% pme mesh/force 1.111 Step Time 38007000 76014.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64556e+03 2.41980e+04 1.82079e+04 1.44489e+02 3.50192e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60412e+04 -2.50320e+03 -2.58753e+05 6.30493e+02 -1.43887e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43711e+04 -8.95158e+04 1.35722e+06 2.91026e+02 -2.12487e+02 Constr. rmsd 2.91958e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38007999 vol min/aver 0.323! load imb.: force 9.3% pme mesh/force 1.084 Step Time 38008000 76016.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60805e+03 2.43482e+04 1.79399e+04 1.64419e+02 3.45865e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62092e+04 -2.48040e+03 -2.58703e+05 6.88091e+02 -1.43767e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48942e+04 -8.88732e+04 1.35722e+06 2.93825e+02 -8.38542e+01 Constr. rmsd 3.04390e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38008999 vol min/aver 0.325! load imb.: force 9.7% pme mesh/force 1.126 Step Time 38009000 76018.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53364e+03 2.41695e+04 1.82248e+04 2.41443e+02 3.54618e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60590e+04 -2.63155e+03 -2.59106e+05 6.16917e+02 -1.44347e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54933e+04 -8.88532e+04 1.35720e+06 2.97032e+02 -3.20650e+02 Constr. rmsd 3.06858e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38009999 vol min/aver 0.321! load imb.: force 9.2% pme mesh/force 1.105 Step Time 38010000 76020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58701e+03 2.41930e+04 1.80283e+04 1.64347e+02 3.47665e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60956e+04 -2.12543e+03 -2.58794e+05 6.25229e+02 -1.43750e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58922e+04 -8.78574e+04 1.35723e+06 2.99167e+02 -1.68621e+02 Constr. rmsd 2.95920e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38010999 vol min/aver 0.319! load imb.: force 10.7% pme mesh/force 1.105 Step Time 38011000 76022.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61533e+03 2.41428e+04 1.81183e+04 1.89595e+02 3.43611e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60048e+04 -2.26293e+03 -2.59239e+05 6.44218e+02 -1.44351e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56471e+04 -8.87041e+04 1.35727e+06 2.97855e+02 -5.70411e+02 Constr. rmsd 2.99237e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38011999 vol min/aver 0.314! load imb.: force 10.7% pme mesh/force 1.104 Step Time 38012000 76024.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57561e+03 2.43093e+04 1.80200e+04 2.21715e+02 3.46510e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60702e+04 -2.40504e+03 -2.58313e+05 6.41068e+02 -1.43415e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53195e+04 -8.80958e+04 1.35735e+06 2.96102e+02 -1.03534e+02 Constr. rmsd 3.14932e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38012999 vol min/aver 0.312! load imb.: force 7.9% pme mesh/force 1.079 Step Time 38013000 76026.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49663e+03 2.40824e+04 1.83911e+04 1.71452e+02 3.55583e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61490e+04 -2.21690e+03 -2.59465e+05 6.67813e+02 -1.44167e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50232e+04 -8.91442e+04 1.35748e+06 2.94516e+02 1.71687e+02 Constr. rmsd 3.01141e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38013999 vol min/aver 0.321! load imb.: force 9.3% pme mesh/force 1.096 Step Time 38014000 76028.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31471e+03 2.43425e+04 1.79684e+04 1.82171e+02 3.41264e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60787e+04 -2.27641e+03 -2.59480e+05 6.07243e+02 -1.44850e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56529e+04 -8.91966e+04 1.35770e+06 2.97886e+02 1.65508e+02 Constr. rmsd 2.95801e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38014999 vol min/aver 0.319! load imb.: force 13.3% pme mesh/force 1.080 Step Time 38015000 76030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43998e+03 2.42756e+04 1.79013e+04 1.95181e+02 3.40854e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60536e+04 -1.91474e+03 -2.60199e+05 5.97102e+02 -1.45243e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48432e+04 -9.03994e+04 1.35787e+06 2.93552e+02 -1.39962e+01 Constr. rmsd 2.92404e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38015999 vol min/aver 0.348! load imb.: force 9.4% pme mesh/force 1.116 Step Time 38016000 76032.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36650e+03 2.39773e+04 1.79336e+04 1.98173e+02 3.52135e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62598e+04 -2.50598e+03 -2.59841e+05 6.18277e+02 -1.45472e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46054e+04 -9.08663e+04 1.35786e+06 2.92280e+02 1.66136e+02 Constr. rmsd 3.11535e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38016999 vol min/aver 0.341! load imb.: force 9.8% pme mesh/force 1.094 Step Time 38017000 76034.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63091e+03 2.44226e+04 1.79778e+04 1.54537e+02 3.42838e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62040e+04 -2.63693e+03 -2.59565e+05 6.62038e+02 -1.44722e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51111e+04 -8.96110e+04 1.35784e+06 2.94987e+02 -5.64656e+02 Constr. rmsd 2.96435e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 38017999 vol min/aver 0.342! load imb.: force 9.8% pme mesh/force 1.084 Step Time 38018000 76036.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49196e+03 2.41951e+04 1.80135e+04 1.64833e+02 3.39002e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60829e+04 -1.87649e+03 -2.59770e+05 6.17388e+02 -1.44691e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44806e+04 -9.02101e+04 1.35776e+06 2.91612e+02 7.23616e+01 Constr. rmsd 2.97841e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 38018999 vol min/aver 0.338! load imb.: force 11.1% pme mesh/force 1.100 Step Time 38019000 76038.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49852e+03 2.42359e+04 1.81526e+04 2.06360e+02 3.48894e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60588e+04 -2.53380e+03 -2.59241e+05 6.18183e+02 -1.44515e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50484e+04 -8.94669e+04 1.35775e+06 2.94651e+02 -2.03208e+02 Constr. rmsd 3.01617e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38019999 vol min/aver 0.340! load imb.: force 10.7% pme mesh/force 1.089 Step Time 38020000 76040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46024e+03 2.43959e+04 1.79531e+04 1.80956e+02 3.38379e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59029e+04 -3.21144e+03 -2.57859e+05 5.78931e+02 -1.44215e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46138e+04 -8.96008e+04 1.35773e+06 2.92324e+02 -3.08495e+02 Constr. rmsd 2.99187e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38020999 vol min/aver 0.322! load imb.: force 9.9% pme mesh/force 1.133 Step Time 38021000 76042.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59376e+03 2.44453e+04 1.81843e+04 1.96012e+02 3.46446e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60390e+04 -2.36603e+03 -2.59036e+05 6.13321e+02 -1.43866e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50217e+04 -8.88440e+04 1.35782e+06 2.94508e+02 3.75799e+00 Constr. rmsd 2.97390e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38021999 vol min/aver 0.329! load imb.: force 13.7% pme mesh/force 1.120 Step Time 38022000 76044.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45993e+03 2.40593e+04 1.80219e+04 1.99654e+02 3.45901e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59310e+04 -2.71853e+03 -2.58522e+05 5.70681e+02 -1.44539e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52739e+04 -8.92648e+04 1.35777e+06 2.95858e+02 -3.72202e+01 Constr. rmsd 3.02848e-06 DD step 38022999 vol min/aver 0.329 load imb.: force 11.7% pme mesh/force 1.110 Step Time 38023000 76046.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41736e+03 2.39976e+04 1.80854e+04 1.80771e+02 3.43625e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59657e+04 -1.54145e+03 -2.59944e+05 5.84672e+02 -1.44818e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57045e+04 -8.91131e+04 1.35790e+06 2.98162e+02 3.63460e+02 Constr. rmsd 2.98053e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38023999 vol min/aver 0.317! load imb.: force 12.7% pme mesh/force 1.076 Step Time 38024000 76048.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53254e+03 2.43700e+04 1.79576e+04 1.65555e+02 3.49262e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58699e+04 -1.56704e+03 -2.60341e+05 5.96606e+02 -1.44923e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54834e+04 -8.94399e+04 1.35799e+06 2.96979e+02 -1.67106e+02 Constr. rmsd 3.06087e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38024999 vol min/aver 0.329! load imb.: force 12.2% pme mesh/force 1.041 Step Time 38025000 76050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40954e+03 2.44025e+04 1.81002e+04 2.22320e+02 3.38810e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58298e+04 -1.91511e+03 -2.59285e+05 6.02952e+02 -1.44245e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53637e+04 -8.88810e+04 1.35805e+06 2.96338e+02 -3.10841e+00 Constr. rmsd 3.00128e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38025999 vol min/aver 0.321! load imb.: force 9.0% pme mesh/force 1.071 Step Time 38026000 76052.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56126e+03 2.40788e+04 1.79773e+04 2.16119e+02 3.48224e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58946e+04 -1.44936e+03 -2.59701e+05 6.09675e+02 -1.44330e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48125e+04 -8.95178e+04 1.35795e+06 2.93388e+02 2.24480e+01 Constr. rmsd 3.06399e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 38026999 vol min/aver 0.345! load imb.: force 10.3% pme mesh/force 1.081 Step Time 38027000 76054.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31504e+03 2.42789e+04 1.78556e+04 1.74698e+02 3.47250e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56975e+04 -2.24380e+03 -2.58753e+05 5.99949e+02 -1.44603e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54799e+04 -8.91229e+04 1.35789e+06 2.96961e+02 -2.05471e+02 Constr. rmsd 3.14761e-06 DD step 38027999 vol min/aver 0.355 load imb.: force 12.9% pme mesh/force 1.106 Step Time 38028000 76056.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50625e+03 2.42341e+04 1.80143e+04 1.95782e+02 3.51169e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55888e+04 -2.20769e+03 -2.59190e+05 6.25865e+02 -1.44721e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54746e+04 -8.92468e+04 1.35782e+06 2.96932e+02 1.64220e+02 Constr. rmsd 3.09203e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 38028999 vol min/aver 0.353! load imb.: force 9.0% pme mesh/force 1.079 Step Time 38029000 76058.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36618e+03 2.44168e+04 1.80595e+04 1.85106e+02 3.39780e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53070e+04 -2.29186e+03 -2.57902e+05 5.90133e+02 -1.43872e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59033e+04 -8.79683e+04 1.35800e+06 2.99227e+02 1.60625e+02 Constr. rmsd 3.15892e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38029999 vol min/aver 0.352! load imb.: force 9.7% pme mesh/force 1.065 Step Time 38030000 76060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62685e+03 2.47327e+04 1.80217e+04 2.09086e+02 3.59686e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58169e+04 -2.76244e+03 -2.57640e+05 6.37079e+02 -1.42761e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52380e+04 -8.75228e+04 1.35809e+06 2.95666e+02 -2.20428e+02 Constr. rmsd 2.95951e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38030999 vol min/aver 0.358! load imb.: force 10.5% pme mesh/force 1.119 Step Time 38031000 76062.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48986e+03 2.42977e+04 1.79503e+04 1.53715e+02 3.41157e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57272e+04 -2.61865e+03 -2.58343e+05 5.99528e+02 -1.44332e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57045e+04 -8.86270e+04 1.35819e+06 2.98163e+02 1.90735e+02 Constr. rmsd 2.95194e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38031999 vol min/aver 0.362! load imb.: force 16.1% pme mesh/force 1.143 Step Time 38032000 76064.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55377e+03 2.42805e+04 1.81047e+04 1.63810e+02 3.48087e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57065e+04 -2.80528e+03 -2.57281e+05 6.10439e+02 -1.43186e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56029e+04 -8.75832e+04 1.35823e+06 2.97619e+02 -1.09425e+01 Constr. rmsd 2.99451e-06 DD step 38032999 vol min/aver 0.369 load imb.: force 10.5% pme mesh/force 1.083 Step Time 38033000 76066.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56446e+03 2.43566e+04 1.79750e+04 1.66764e+02 3.61031e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57748e+04 -2.76024e+03 -2.58436e+05 6.26282e+02 -1.44122e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58234e+04 -8.82985e+04 1.35832e+06 2.98799e+02 6.93183e+01 Constr. rmsd 3.14056e-06 DD step 38033999 vol min/aver 0.356 load imb.: force 13.7% pme mesh/force 1.085 Step Time 38034000 76068.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50592e+03 2.42298e+04 1.79544e+04 1.39268e+02 3.58823e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60333e+04 -2.29224e+03 -2.58523e+05 6.05055e+02 -1.43759e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59319e+04 -8.78272e+04 1.35826e+06 2.99380e+02 4.01929e+01 Constr. rmsd 3.08977e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38034999 vol min/aver 0.360! load imb.: force 10.5% pme mesh/force 1.115 Step Time 38035000 76070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39217e+03 2.42343e+04 1.79236e+04 2.20748e+02 3.56234e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59838e+04 -2.55956e+03 -2.58343e+05 6.45421e+02 -1.43940e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53695e+04 -8.85710e+04 1.35831e+06 2.96369e+02 -1.71900e+02 Constr. rmsd 3.14568e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38035999 vol min/aver 0.344! load imb.: force 9.5% pme mesh/force 1.120 Step Time 38036000 76072.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47556e+03 2.46956e+04 1.78989e+04 1.77286e+02 3.51708e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58570e+04 -1.74978e+03 -2.59727e+05 5.98838e+02 -1.44257e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61078e+04 -8.81488e+04 1.35838e+06 3.00321e+02 2.00516e+02 Constr. rmsd 2.94164e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38036999 vol min/aver 0.350! load imb.: force 10.2% pme mesh/force 1.114 Step Time 38037000 76074.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46460e+03 2.46404e+04 1.81264e+04 2.23969e+02 3.53342e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58863e+04 -2.54896e+03 -2.58565e+05 6.33054e+02 -1.43606e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55713e+04 -8.80347e+04 1.35857e+06 2.97449e+02 1.99782e+02 Constr. rmsd 3.02272e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38037999 vol min/aver 0.336! load imb.: force 10.8% pme mesh/force 1.086 Step Time 38038000 76076.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41205e+03 2.44347e+04 1.78982e+04 1.94354e+02 3.44837e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59986e+04 -2.55175e+03 -2.58449e+05 6.28088e+02 -1.43987e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54948e+04 -8.84919e+04 1.35844e+06 2.97040e+02 -9.19258e+01 Constr. rmsd 2.93924e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38038999 vol min/aver 0.339! load imb.: force 8.6% pme mesh/force 1.103 Step Time 38039000 76078.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44244e+03 2.44127e+04 1.80542e+04 1.74077e+02 3.37920e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57068e+04 -2.74212e+03 -2.57691e+05 6.36744e+02 -1.43627e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53812e+04 -8.82458e+04 1.35842e+06 2.96432e+02 -3.32843e+02 Constr. rmsd 3.01282e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38039999 vol min/aver 0.344! load imb.: force 10.4% pme mesh/force 1.101 Step Time 38040000 76080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56994e+03 2.41824e+04 1.80167e+04 1.86078e+02 3.49666e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57007e+04 -2.34973e+03 -2.58630e+05 5.81556e+02 -1.44246e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50725e+04 -8.91736e+04 1.35843e+06 2.94780e+02 -2.01954e+02 Constr. rmsd 3.07023e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38040999 vol min/aver 0.345! load imb.: force 10.0% pme mesh/force 1.081 Step Time 38041000 76082.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59842e+03 2.42836e+04 1.79543e+04 2.19359e+02 3.40300e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53709e+04 -1.73209e+03 -2.59451e+05 5.92908e+02 -1.44761e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50107e+04 -8.97502e+04 1.35855e+06 2.94449e+02 8.20415e+01 Constr. rmsd 3.08428e-06 DD step 38041999 vol min/aver 0.319 load imb.: force 12.9% pme mesh/force 1.034 Step Time 38042000 76084.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27451e+03 2.42701e+04 1.78508e+04 2.00325e+02 3.43475e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57074e+04 -2.09024e+03 -2.59100e+05 6.08232e+02 -1.44845e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51880e+04 -8.96566e+04 1.35856e+06 2.95398e+02 1.70179e+02 Constr. rmsd 2.94995e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38042999 vol min/aver 0.340! load imb.: force 8.7% pme mesh/force 1.068 Step Time 38043000 76086.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47051e+03 2.39967e+04 1.79259e+04 1.89998e+02 3.44170e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56838e+04 -1.48732e+03 -2.59478e+05 5.94737e+02 -1.44662e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55792e+04 -8.90830e+04 1.35866e+06 2.97492e+02 1.12777e+02 Constr. rmsd 3.07138e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 38043999 vol min/aver 0.327! load imb.: force 11.4% pme mesh/force 1.050 Step Time 38044000 76088.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58877e+03 2.40515e+04 1.79854e+04 1.80372e+02 3.58130e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57621e+04 -1.66927e+03 -2.59609e+05 6.61532e+02 -1.44467e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46318e+04 -8.98353e+04 1.35878e+06 2.92421e+02 4.68754e+02 Constr. rmsd 2.93210e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 38044999 vol min/aver 0.330! load imb.: force 10.8% pme mesh/force 1.048 Step Time 38045000 76090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61557e+03 2.40157e+04 1.80994e+04 1.67512e+02 3.45438e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57687e+04 -2.70320e+03 -2.58827e+05 6.32346e+02 -1.44777e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55193e+04 -8.92575e+04 1.35869e+06 2.97171e+02 -7.56265e+01 Constr. rmsd 3.06388e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38045999 vol min/aver 0.320! load imb.: force 10.7% pme mesh/force 1.125 Step Time 38046000 76092.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48543e+03 2.41445e+04 1.79663e+04 1.58501e+02 3.41029e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57649e+04 -2.87026e+03 -2.57985e+05 6.06958e+02 -1.44318e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49984e+04 -8.93196e+04 1.35870e+06 2.94383e+02 -3.08441e+02 Constr. rmsd 3.09428e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38046999 vol min/aver 0.339! load imb.: force 9.0% pme mesh/force 1.145 Step Time 38047000 76094.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43847e+03 2.40948e+04 1.79674e+04 2.05743e+02 3.42868e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59283e+04 -2.37253e+03 -2.59512e+05 6.19634e+02 -1.45201e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54573e+04 -8.97439e+04 1.35885e+06 2.96839e+02 -1.00159e+02 Constr. rmsd 2.90189e-06 DD step 38047999 vol min/aver 0.325 load imb.: force 11.3% pme mesh/force 1.115 Step Time 38048000 76096.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44098e+03 2.40716e+04 1.80305e+04 1.90837e+02 3.43457e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58788e+04 -1.43102e+03 -2.60184e+05 6.52155e+02 -1.44916e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48111e+04 -9.01046e+04 1.35883e+06 2.93381e+02 1.91046e+02 Constr. rmsd 2.99311e-06 DD step 38048999 vol min/aver 0.316 load imb.: force 10.9% pme mesh/force 1.084 Step Time 38049000 76098.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57082e+03 2.41950e+04 1.80327e+04 1.67714e+02 3.49803e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58836e+04 -2.62351e+03 -2.58930e+05 6.25779e+02 -1.44580e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51752e+04 -8.94050e+04 1.35888e+06 2.95330e+02 -2.38113e+02 Constr. rmsd 2.92280e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38049999 vol min/aver 0.336! load imb.: force 10.4% pme mesh/force 1.094 Step Time 38050000 76100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61041e+03 2.46300e+04 1.80105e+04 1.76635e+02 3.38043e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58700e+04 -2.43146e+03 -2.58515e+05 6.59500e+02 -1.43609e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53987e+04 -8.82103e+04 1.35894e+06 2.96526e+02 -6.53458e+01 Constr. rmsd 2.97287e-06 DD step 38050999 vol min/aver 0.363 load imb.: force 9.8% pme mesh/force 1.086 Step Time 38051000 76102.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60590e+03 2.43376e+04 1.80121e+04 1.92530e+02 3.39160e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57309e+04 -3.01262e+03 -2.58137e+05 6.28458e+02 -1.44251e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61879e+04 -8.80627e+04 1.35883e+06 3.00750e+02 -3.65927e+02 Constr. rmsd 3.02867e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38051999 vol min/aver 0.335! load imb.: force 10.6% pme mesh/force 1.097 Step Time 38052000 76104.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46205e+03 2.42657e+04 1.79737e+04 1.55575e+02 3.58056e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61471e+04 -2.34520e+03 -2.59031e+05 6.29808e+02 -1.44162e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49610e+04 -8.92006e+04 1.35886e+06 2.94183e+02 3.54067e+02 Constr. rmsd 2.96001e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38052999 vol min/aver 0.328! load imb.: force 13.9% pme mesh/force 1.083 Step Time 38053000 76106.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42188e+03 2.41682e+04 1.80961e+04 1.57427e+02 3.53515e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62008e+04 -2.63005e+03 -2.59568e+05 6.35044e+02 -1.44984e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54839e+04 -8.95000e+04 1.35897e+06 2.96982e+02 -1.46056e+02 Constr. rmsd 3.10919e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38053999 vol min/aver 0.325! load imb.: force 7.6% pme mesh/force 1.112 Step Time 38054000 76108.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54541e+03 2.44391e+04 1.78946e+04 1.75230e+02 3.55989e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59536e+04 -2.61598e+03 -2.58729e+05 6.08270e+02 -1.44169e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55291e+04 -8.86395e+04 1.35904e+06 2.97224e+02 1.83997e+02 Constr. rmsd 2.97917e-06 DD step 38054999 vol min/aver 0.305 load imb.: force 8.7% pme mesh/force 1.111 Step Time 38055000 76110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29394e+03 2.42370e+04 1.79575e+04 1.70411e+02 3.50418e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59349e+04 -2.50622e+03 -2.58774e+05 6.66133e+02 -1.44516e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62676e+04 -8.82484e+04 1.35891e+06 3.01176e+02 -4.45909e+02 Constr. rmsd 3.07412e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38055999 vol min/aver 0.279! load imb.: force 12.1% pme mesh/force 1.079 Step Time 38056000 76112.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68238e+03 2.40916e+04 1.81689e+04 1.86659e+02 3.44894e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59813e+04 -2.73244e+03 -2.58022e+05 6.21610e+02 -1.43573e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57143e+04 -8.78590e+04 1.35897e+06 2.98215e+02 5.21010e+01 Constr. rmsd 3.08411e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38056999 vol min/aver 0.274! load imb.: force 10.9% pme mesh/force 1.101 Step Time 38057000 76114.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70476e+03 2.44065e+04 1.78802e+04 2.05572e+02 3.44775e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59112e+04 -2.52778e+03 -2.58471e+05 6.17337e+02 -1.43825e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59786e+04 -8.78465e+04 1.35926e+06 2.99630e+02 1.32512e+02 Constr. rmsd 3.02535e-06 DD step 38057999 vol min/aver 0.313 load imb.: force 8.6% pme mesh/force 1.074 Step Time 38058000 76116.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57425e+03 2.44851e+04 1.78659e+04 2.07640e+02 3.35800e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60071e+04 -1.48437e+03 -2.60236e+05 6.16260e+02 -1.44607e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61293e+04 -8.84772e+04 1.35944e+06 3.00436e+02 2.21560e+02 Constr. rmsd 3.10049e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38058999 vol min/aver 0.334! load imb.: force 13.7% pme mesh/force 1.106 Step Time 38059000 76118.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40186e+03 2.42081e+04 1.80380e+04 2.12385e+02 3.55519e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60210e+04 -2.56269e+03 -2.58653e+05 5.89537e+02 -1.44190e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55584e+04 -8.86315e+04 1.35938e+06 2.97381e+02 1.04091e+02 Constr. rmsd 2.91240e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38059999 vol min/aver 0.347! load imb.: force 8.7% pme mesh/force 1.060 Step Time 38060000 76120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42866e+03 2.42405e+04 1.81213e+04 1.84147e+02 3.45749e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60866e+04 -1.97449e+03 -2.59390e+05 5.91898e+02 -1.44254e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54160e+04 -8.88376e+04 1.35928e+06 2.96618e+02 6.41251e+02 Constr. rmsd 3.05461e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38060999 vol min/aver 0.364! load imb.: force 10.8% pme mesh/force 1.070 Step Time 38061000 76122.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49136e+03 2.46607e+04 1.80850e+04 1.84485e+02 3.50338e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60298e+04 -1.96332e+03 -2.60033e+05 6.34089e+02 -1.44408e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52452e+04 -8.91626e+04 1.35945e+06 2.95704e+02 -6.26109e+01 Constr. rmsd 2.92521e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38061999 vol min/aver 0.359! load imb.: force 10.0% pme mesh/force 1.081 Step Time 38062000 76124.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39790e+03 2.37975e+04 1.78905e+04 1.87189e+02 3.42706e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57957e+04 -2.36377e+03 -2.59553e+05 5.71875e+02 -1.45849e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41024e+04 -9.17462e+04 1.35950e+06 2.89587e+02 -2.33392e+02 Constr. rmsd 3.07278e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38062999 vol min/aver 0.349! load imb.: force 10.5% pme mesh/force 1.112 Step Time 38063000 76126.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35234e+03 2.40873e+04 1.82171e+04 1.98070e+02 3.43070e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59658e+04 -2.13222e+03 -2.59696e+05 6.26129e+02 -1.44950e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45272e+04 -9.04232e+04 1.35944e+06 2.91861e+02 1.14546e+02 Constr. rmsd 2.91903e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38063999 vol min/aver 0.362! load imb.: force 8.9% pme mesh/force 1.106 Step Time 38064000 76128.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60384e+03 2.42018e+04 1.80416e+04 1.83297e+02 3.42258e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60133e+04 -2.19588e+03 -2.59977e+05 6.13239e+02 -1.45093e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50587e+04 -9.00345e+04 1.35957e+06 2.94706e+02 1.13926e+02 Constr. rmsd 3.11387e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38064999 vol min/aver 0.366! load imb.: force 11.1% pme mesh/force 1.049 Step Time 38065000 76130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51394e+03 2.39758e+04 1.81042e+04 1.83856e+02 3.56613e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59151e+04 -1.44619e+03 -2.60924e+05 6.00701e+02 -1.45510e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51632e+04 -9.03471e+04 1.35959e+06 2.95265e+02 3.96359e+02 Constr. rmsd 2.79726e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38065999 vol min/aver 0.366! load imb.: force 12.3% pme mesh/force 1.095 Step Time 38066000 76132.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58044e+03 2.43403e+04 1.80455e+04 1.98182e+02 3.50908e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57882e+04 -2.81628e+03 -2.58301e+05 6.24568e+02 -1.44031e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53423e+04 -8.86889e+04 1.35956e+06 2.96224e+02 -4.35082e+02 Constr. rmsd 3.00308e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 38066999 vol min/aver 0.369! load imb.: force 9.4% pme mesh/force 1.087 Step Time 38067000 76134.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57804e+03 2.42902e+04 1.81120e+04 1.84116e+02 3.39345e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56192e+04 -2.67974e+03 -2.57963e+05 6.27016e+02 -1.43838e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54125e+04 -8.84259e+04 1.35949e+06 2.96599e+02 -8.40002e+01 Constr. rmsd 2.90010e-06 DD step 38067999 vol min/aver 0.360 load imb.: force 9.3% pme mesh/force 1.107 Step Time 38068000 76136.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49773e+03 2.42144e+04 1.80804e+04 2.05811e+02 3.52646e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57605e+04 -2.34660e+03 -2.58260e+05 6.59142e+02 -1.43663e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53828e+04 -8.82798e+04 1.35944e+06 2.96441e+02 1.29972e+02 Constr. rmsd 3.08819e-06 DD step 38068999 vol min/aver 0.350 load imb.: force 11.6% pme mesh/force 1.116 Step Time 38069000 76138.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37671e+03 2.46217e+04 1.80772e+04 2.31937e+02 3.43860e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57251e+04 -2.25551e+03 -2.58263e+05 6.30087e+02 -1.43417e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54394e+04 -8.79779e+04 1.35944e+06 2.96744e+02 1.99849e+02 Constr. rmsd 2.93581e-06 DD step 38069999 vol min/aver 0.345 load imb.: force 10.5% pme mesh/force 1.118 Step Time 38070000 76140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51835e+03 2.38652e+04 1.80761e+04 1.74333e+02 3.44171e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57696e+04 -2.72580e+03 -2.57564e+05 6.18621e+02 -1.43825e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55564e+04 -8.82690e+04 1.35937e+06 2.97370e+02 4.96901e+01 Constr. rmsd 3.13719e-06 DD step 38070999 vol min/aver 0.335 load imb.: force 8.7% pme mesh/force 1.159 Step Time 38071000 76142.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38162e+03 2.42085e+04 1.78292e+04 1.47710e+02 3.44961e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58359e+04 -1.66472e+03 -2.59393e+05 6.18236e+02 -1.44587e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50872e+04 -8.94995e+04 1.35938e+06 2.94858e+02 8.10849e+01 Constr. rmsd 2.85503e-06 DD step 38071999 vol min/aver 0.319 load imb.: force 10.0% pme mesh/force 1.053 Step Time 38072000 76144.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58710e+03 2.42016e+04 1.78455e+04 2.04288e+02 3.34088e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59868e+04 -2.39785e+03 -2.58890e+05 5.83479e+02 -1.44538e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43513e+04 -9.01872e+04 1.35952e+06 2.90919e+02 -6.34861e+02 Constr. rmsd 2.96266e-06 DD step 38072999 vol min/aver 0.306 load imb.: force 11.7% pme mesh/force 1.092 Step Time 38073000 76146.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23316e+03 2.39862e+04 1.78584e+04 1.69642e+02 3.44439e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57697e+04 -2.41859e+03 -2.58825e+05 6.59391e+02 -1.45122e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41016e+04 -9.10207e+04 1.35950e+06 2.89583e+02 1.53797e+02 Constr. rmsd 2.84677e-06 DD step 38073999 vol min/aver 0.329 load imb.: force 10.8% pme mesh/force 1.088 Step Time 38074000 76148.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51396e+03 2.46374e+04 1.78350e+04 2.10207e+02 3.36546e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59330e+04 -2.37253e+03 -2.59268e+05 6.42544e+02 -1.44503e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51522e+04 -8.93510e+04 1.35954e+06 2.95206e+02 -3.44415e+02 Constr. rmsd 3.00947e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38074999 vol min/aver 0.334! load imb.: force 12.0% pme mesh/force 1.091 Step Time 38075000 76150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40435e+03 2.44101e+04 1.79221e+04 1.67144e+02 3.38920e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58833e+04 -2.31916e+03 -2.58521e+05 6.20621e+02 -1.44043e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48369e+04 -8.92065e+04 1.35963e+06 2.93519e+02 -1.03055e+02 Constr. rmsd 2.95338e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38075999 vol min/aver 0.328! load imb.: force 11.6% pme mesh/force 1.108 Step Time 38076000 76152.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42159e+03 2.41976e+04 1.80154e+04 1.96321e+02 3.54489e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59447e+04 -1.34817e+03 -2.59740e+05 6.24656e+02 -1.44143e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54685e+04 -8.86748e+04 1.35961e+06 2.96899e+02 7.17931e+02 Constr. rmsd 2.99719e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38076999 vol min/aver 0.340! load imb.: force 17.3% pme mesh/force 1.110 Step Time 38077000 76154.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46374e+03 2.40181e+04 1.80802e+04 1.49890e+02 3.45589e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57483e+04 -2.08766e+03 -2.58900e+05 6.82923e+02 -1.44388e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50775e+04 -8.93108e+04 1.35969e+06 2.94806e+02 4.25854e+02 Constr. rmsd 3.02231e-06 DD step 38077999 vol min/aver 0.327 load imb.: force 10.7% pme mesh/force 1.060 Step Time 38078000 76156.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58463e+03 2.42322e+04 1.81248e+04 1.87480e+02 3.50469e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57874e+04 -2.75795e+03 -2.58094e+05 6.23355e+02 -1.43808e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60044e+04 -8.78031e+04 1.35975e+06 2.99768e+02 -5.01840e+01 Constr. rmsd 2.98892e-06 DD step 38078999 vol min/aver 0.349 load imb.: force 10.8% pme mesh/force 1.059 Step Time 38079000 76158.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50779e+03 2.43869e+04 1.79747e+04 1.87330e+02 3.37139e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56899e+04 -2.18504e+03 -2.58479e+05 6.39344e+02 -1.43906e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52863e+04 -8.86201e+04 1.35979e+06 2.95924e+02 -2.07352e+02 Constr. rmsd 3.09953e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38079999 vol min/aver 0.354! load imb.: force 12.7% pme mesh/force 1.100 Step Time 38080000 76160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46092e+03 2.43298e+04 1.79623e+04 1.94564e+02 3.43928e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58527e+04 -2.73996e+03 -2.57894e+05 6.02145e+02 -1.43792e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47175e+04 -8.90746e+04 1.35994e+06 2.92879e+02 -1.78684e+02 Constr. rmsd 3.03674e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38080999 vol min/aver 0.337! load imb.: force 12.0% pme mesh/force 1.121 Step Time 38081000 76162.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40785e+03 2.43303e+04 1.80565e+04 1.98191e+02 3.41722e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55659e+04 -2.21633e+03 -2.58458e+05 6.31501e+02 -1.44066e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50351e+04 -8.90313e+04 1.36007e+06 2.94579e+02 2.26435e+02 Constr. rmsd 2.91425e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38081999 vol min/aver 0.323! load imb.: force 8.9% pme mesh/force 1.067 Step Time 38082000 76164.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33715e+03 2.40911e+04 1.80535e+04 1.92669e+02 3.47369e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58058e+04 -2.25019e+03 -2.59037e+05 6.44690e+02 -1.44689e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54401e+04 -8.92489e+04 1.36017e+06 2.96747e+02 3.12581e+02 Constr. rmsd 3.05992e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38082999 vol min/aver 0.336! load imb.: force 10.6% pme mesh/force 1.089 Step Time 38083000 76166.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57220e+03 2.42598e+04 1.79025e+04 1.91863e+02 3.37804e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57962e+04 -2.26866e+03 -2.58941e+05 5.99627e+02 -1.44509e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56806e+04 -8.88284e+04 1.36020e+06 2.98035e+02 -2.27306e+02 Constr. rmsd 2.89731e-06 DD step 38083999 vol min/aver 0.343 load imb.: force 11.0% pme mesh/force 1.085 Step Time 38084000 76168.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.75210e+03 2.41824e+04 1.79668e+04 1.58173e+02 3.56652e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58408e+04 -1.76314e+03 -2.59579e+05 6.51422e+02 -1.44224e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53349e+04 -8.88896e+04 1.36029e+06 2.96184e+02 1.86960e+02 Constr. rmsd 3.04479e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38084999 vol min/aver 0.346! load imb.: force 12.2% pme mesh/force 1.089 Step Time 38085000 76170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64899e+03 2.39695e+04 1.80379e+04 1.82794e+02 3.38060e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61054e+04 -2.39218e+03 -2.58954e+05 5.85479e+02 -1.44436e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49685e+04 -8.94670e+04 1.36031e+06 2.94223e+02 4.74039e+01 Constr. rmsd 3.06497e-06 DD step 38085999 vol min/aver 0.342 load imb.: force 13.9% pme mesh/force 1.119 Step Time 38086000 76172.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43736e+03 2.40557e+04 1.79545e+04 2.10000e+02 3.38502e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58500e+04 -1.87927e+03 -2.60283e+05 6.29716e+02 -1.45640e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55659e+04 -9.00744e+04 1.36028e+06 2.97420e+02 4.78326e+02 Constr. rmsd 2.99546e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38086999 vol min/aver 0.328! load imb.: force 9.7% pme mesh/force 1.105 Step Time 38087000 76174.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47164e+03 2.43449e+04 1.80152e+04 2.22233e+02 3.47200e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58868e+04 -2.33107e+03 -2.59499e+05 5.97993e+02 -1.44819e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52468e+04 -8.95724e+04 1.36016e+06 2.95713e+02 1.90437e+02 Constr. rmsd 2.97568e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38087999 vol min/aver 0.328! load imb.: force 21.9% pme mesh/force 0.999 Step Time 38088000 76176.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62360e+03 2.42274e+04 1.79912e+04 1.75885e+02 3.41135e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58080e+04 -2.00093e+03 -2.59954e+05 6.27683e+02 -1.45090e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51501e+04 -8.99398e+04 1.36020e+06 2.95195e+02 -1.27116e+02 Constr. rmsd 2.95744e-06 DD step 38088999 vol min/aver 0.342 load imb.: force 9.7% pme mesh/force 1.096 Step Time 38089000 76178.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46322e+03 2.44167e+04 1.81181e+04 1.75093e+02 3.50475e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58588e+04 -2.37177e+03 -2.58911e+05 6.51299e+02 -1.44095e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52099e+04 -8.88850e+04 1.36036e+06 2.95515e+02 1.83916e+02 Constr. rmsd 3.02800e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38089999 vol min/aver 0.342! load imb.: force 8.3% pme mesh/force 1.101 Step Time 38090000 76180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50184e+03 2.42615e+04 1.80807e+04 1.72609e+02 3.43485e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55296e+04 -2.54506e+03 -2.58555e+05 6.14198e+02 -1.44505e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56519e+04 -8.88529e+04 1.36029e+06 2.97881e+02 -2.70927e+02 Constr. rmsd 3.11172e-06 DD step 38090999 vol min/aver 0.352 load imb.: force 11.1% pme mesh/force 1.091 Step Time 38091000 76182.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42735e+03 2.41344e+04 1.80461e+04 1.31364e+02 3.44875e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56728e+04 -2.94583e+03 -2.58203e+05 6.12806e+02 -1.44675e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45952e+04 -9.00803e+04 1.36034e+06 2.92225e+02 -4.82820e+01 Constr. rmsd 2.89651e-06 DD step 38091999 vol min/aver 0.348 load imb.: force 9.4% pme mesh/force 1.096 Step Time 38092000 76184.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42804e+03 2.38565e+04 1.79812e+04 1.94080e+02 3.39194e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58554e+04 -2.04324e+03 -2.59528e+05 6.31846e+02 -1.45232e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47152e+04 -9.05165e+04 1.36031e+06 2.92867e+02 -1.23303e+02 Constr. rmsd 3.03446e-06 DD step 38092999 vol min/aver 0.365 load imb.: force 10.2% pme mesh/force 1.081 Step Time 38093000 76186.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53779e+03 2.41285e+04 1.82217e+04 2.05567e+02 3.49237e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57846e+04 -2.42716e+03 -2.58572e+05 6.18125e+02 -1.44010e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51308e+04 -8.88793e+04 1.36042e+06 2.95092e+02 2.93740e+02 Constr. rmsd 2.78145e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38093999 vol min/aver 0.347! load imb.: force 13.5% pme mesh/force 1.056 Step Time 38094000 76188.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65434e+03 2.44588e+04 1.80271e+04 2.03585e+02 3.47639e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59707e+04 -2.41744e+03 -2.58899e+05 6.34563e+02 -1.43891e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49342e+04 -8.89570e+04 1.36058e+06 2.94039e+02 -1.59165e+02 Constr. rmsd 3.05818e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38094999 vol min/aver 0.349! load imb.: force 8.8% pme mesh/force 1.069 Step Time 38095000 76190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53349e+03 2.43614e+04 1.81362e+04 1.91389e+02 3.48139e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59068e+04 -2.71796e+03 -2.57906e+05 6.33112e+02 -1.43380e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56441e+04 -8.77357e+04 1.36048e+06 2.97839e+02 -1.84940e+02 Constr. rmsd 3.12111e-06 DD step 38095999 vol min/aver 0.350 load imb.: force 13.0% pme mesh/force 1.109 Step Time 38096000 76192.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42495e+03 2.43278e+04 1.79918e+04 1.75011e+02 3.53636e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60252e+04 -2.76758e+03 -2.57764e+05 6.25246e+02 -1.43425e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55841e+04 -8.78406e+04 1.36055e+06 2.97518e+02 4.22800e+01 Constr. rmsd 3.00366e-06 DD step 38096999 vol min/aver 0.348 load imb.: force 9.5% pme mesh/force 1.095 Step Time 38097000 76194.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50860e+03 2.42422e+04 1.81567e+04 1.81824e+02 3.45942e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58876e+04 -2.48917e+03 -2.58672e+05 5.98039e+02 -1.44127e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60455e+04 -8.80811e+04 1.36059e+06 2.99988e+02 -1.61834e+02 Constr. rmsd 2.99279e-06 DD step 38097999 vol min/aver 0.347 load imb.: force 10.6% pme mesh/force 1.104 Step Time 38098000 76196.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53177e+03 2.42046e+04 1.80766e+04 1.88469e+02 3.53203e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59609e+04 -2.19025e+03 -2.59027e+05 6.02682e+02 -1.44120e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57794e+04 -8.83405e+04 1.36082e+06 2.98563e+02 6.06540e+02 Constr. rmsd 2.91102e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38098999 vol min/aver 0.358! load imb.: force 11.1% pme mesh/force 1.099 Step Time 38099000 76198.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55300e+03 2.41507e+04 1.81252e+04 1.95573e+02 3.59680e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63292e+04 -2.46915e+03 -2.58545e+05 5.62813e+02 -1.43501e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59044e+04 -8.75970e+04 1.36077e+06 2.99232e+02 3.62455e+02 Constr. rmsd 3.01913e-06 DD step 38099999 vol min/aver 0.352 load imb.: force 8.8% pme mesh/force 1.137 Step Time 38100000 76200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50409e+03 2.45099e+04 1.78449e+04 2.23710e+02 3.37905e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59679e+04 -1.92630e+03 -2.59249e+05 5.94005e+02 -1.44152e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58105e+04 -8.83413e+04 1.36073e+06 2.98730e+02 1.37961e+02 Constr. rmsd 3.02178e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38100999 vol min/aver 0.319! load imb.: force 12.3% pme mesh/force 1.093 Step Time 38101000 76202.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46512e+03 2.41924e+04 1.78174e+04 1.87770e+02 3.47736e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59632e+04 -2.52726e+03 -2.58534e+05 6.26965e+02 -1.44331e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54190e+04 -8.89120e+04 1.36065e+06 2.96634e+02 -1.71821e+01 Constr. rmsd 3.05912e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38101999 vol min/aver 0.336! load imb.: force 8.2% pme mesh/force 1.111 Step Time 38102000 76204.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57005e+03 2.41609e+04 1.78515e+04 1.71102e+02 3.45050e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59292e+04 -2.76393e+03 -2.58714e+05 6.30621e+02 -1.44714e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51085e+04 -8.96059e+04 1.36078e+06 2.94973e+02 -4.70572e+01 Constr. rmsd 3.00261e-06 DD step 38102999 vol min/aver 0.333 load imb.: force 10.7% pme mesh/force 1.097 Step Time 38103000 76206.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38688e+03 2.43666e+04 1.79634e+04 1.88865e+02 3.39154e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60562e+04 -1.76915e+03 -2.60091e+05 6.12932e+02 -1.44893e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48924e+04 -9.00008e+04 1.36093e+06 2.93816e+02 4.42675e+02 Constr. rmsd 2.96545e-06 DD step 38103999 vol min/aver 0.326 load imb.: force 9.0% pme mesh/force 1.064 Step Time 38104000 76208.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44657e+03 2.44883e+04 1.79562e+04 1.89022e+02 3.35813e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60786e+04 -2.55868e+03 -2.59303e+05 6.51062e+02 -1.44694e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49732e+04 -8.97204e+04 1.36099e+06 2.94248e+02 1.76502e+02 Constr. rmsd 3.15848e-06 DD step 38104999 vol min/aver 0.331 load imb.: force 7.5% pme mesh/force 1.114 Step Time 38105000 76210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41220e+03 2.42141e+04 1.78635e+04 1.94702e+02 3.54797e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62631e+04 -1.92712e+03 -2.60072e+05 6.10094e+02 -1.44894e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50420e+04 -8.98519e+04 1.36099e+06 2.94616e+02 -2.37868e+02 Constr. rmsd 2.99866e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38105999 vol min/aver 0.336! load imb.: force 10.8% pme mesh/force 1.088 Step Time 38106000 76212.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64332e+03 2.44835e+04 1.78860e+04 1.76132e+02 3.39409e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57569e+04 -1.83406e+03 -2.59933e+05 6.83146e+02 -1.44744e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50505e+04 -8.96939e+04 1.36109e+06 2.94662e+02 3.61086e+02 Constr. rmsd 2.85522e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38106999 vol min/aver 0.345! load imb.: force 7.8% pme mesh/force 1.106 Step Time 38107000 76214.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30250e+03 2.46047e+04 1.80457e+04 1.96653e+02 3.40255e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57204e+04 -2.04440e+03 -2.59257e+05 6.16863e+02 -1.44412e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49931e+04 -8.94185e+04 1.36096e+06 2.94355e+02 5.59055e+01 Constr. rmsd 3.02995e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38107999 vol min/aver 0.350! load imb.: force 8.3% pme mesh/force 1.107 Step Time 38108000 76216.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33223e+03 2.40478e+04 1.80398e+04 2.04967e+02 3.45903e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57795e+04 -1.97120e+03 -2.59503e+05 6.22012e+02 -1.44989e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52971e+04 -8.96915e+04 1.36092e+06 2.95982e+02 2.50141e+02 Constr. rmsd 3.01189e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38108999 vol min/aver 0.345! load imb.: force 8.4% pme mesh/force 1.097 Step Time 38109000 76218.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44956e+03 2.47175e+04 1.80889e+04 1.67319e+02 3.50643e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58759e+04 -1.85139e+03 -2.59671e+05 6.08360e+02 -1.44109e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51645e+04 -8.89441e+04 1.36110e+06 2.95272e+02 1.97220e+02 Constr. rmsd 3.09685e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38109999 vol min/aver 0.357! load imb.: force 10.5% pme mesh/force 1.117 Step Time 38110000 76220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51357e+03 2.43352e+04 1.80693e+04 1.61974e+02 3.44553e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55898e+04 -2.41257e+03 -2.58622e+05 6.35390e+02 -1.44284e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50171e+04 -8.92670e+04 1.36106e+06 2.94483e+02 -1.55207e+02 Constr. rmsd 3.11604e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38110999 vol min/aver 0.349! load imb.: force 12.8% pme mesh/force 1.104 Step Time 38111000 76222.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48936e+03 2.39105e+04 1.80483e+04 1.82101e+02 3.36352e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59466e+04 -2.45093e+03 -2.59494e+05 6.17072e+02 -1.45388e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49389e+04 -9.04487e+04 1.36127e+06 2.94064e+02 -5.73289e+01 Constr. rmsd 2.98347e-06 DD step 38111999 vol min/aver 0.336 load imb.: force 12.9% pme mesh/force 1.071 Step Time 38112000 76224.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71680e+03 2.40573e+04 1.80189e+04 1.49158e+02 3.44611e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56271e+04 -2.06498e+03 -2.59121e+05 6.23359e+02 -1.44547e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57718e+04 -8.87757e+04 1.36127e+06 2.98523e+02 8.15530e+01 Constr. rmsd 3.04323e-06 DD step 38112999 vol min/aver 0.345 load imb.: force 10.6% pme mesh/force 1.080 Step Time 38113000 76226.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36216e+03 2.41211e+04 1.81386e+04 1.89636e+02 3.43751e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56802e+04 -2.34438e+03 -2.59153e+05 6.07515e+02 -1.44961e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54959e+04 -8.94646e+04 1.36142e+06 2.97046e+02 -1.05645e+02 Constr. rmsd 2.92076e-06 DD step 38113999 vol min/aver 0.344 load imb.: force 10.3% pme mesh/force 1.073 Step Time 38114000 76228.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32593e+03 2.42790e+04 1.81392e+04 1.81274e+02 3.45915e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59532e+04 -2.31150e+03 -2.59420e+05 6.21167e+02 -1.44772e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52366e+04 -8.95356e+04 1.36144e+06 2.95658e+02 4.53745e+02 Constr. rmsd 2.99343e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38114999 vol min/aver 0.349! load imb.: force 9.4% pme mesh/force 1.096 Step Time 38115000 76230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52299e+03 2.46023e+04 1.80444e+04 1.88480e+02 3.49144e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56178e+04 -1.54816e+03 -2.59522e+05 6.36203e+02 -1.43967e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52692e+04 -8.86976e+04 1.36143e+06 2.95832e+02 2.97845e+02 Constr. rmsd 2.97145e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38115999 vol min/aver 0.345! load imb.: force 8.2% pme mesh/force 1.078 Step Time 38116000 76232.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40507e+03 2.43420e+04 1.79440e+04 1.73069e+02 3.47970e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56531e+04 -2.46854e+03 -2.59159e+05 6.06945e+02 -1.45024e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52512e+04 -8.97728e+04 1.36141e+06 2.95736e+02 -9.04346e+01 Constr. rmsd 2.89672e-06 DD step 38116999 vol min/aver 0.344 load imb.: force 9.1% pme mesh/force 1.066 Step Time 38117000 76234.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49476e+03 2.45518e+04 1.81454e+04 1.98523e+02 3.41318e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56970e+04 -2.77066e+03 -2.58595e+05 6.01395e+02 -1.44264e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48618e+04 -8.94020e+04 1.36146e+06 2.93652e+02 9.60685e+01 Constr. rmsd 2.91657e-06 DD step 38117999 vol min/aver 0.337 load imb.: force 10.2% pme mesh/force 1.058 Step Time 38118000 76236.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67272e+03 2.41014e+04 1.79682e+04 1.89860e+02 3.45934e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59170e+04 -1.99921e+03 -2.58812e+05 5.92530e+02 -1.43910e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53134e+04 -8.85967e+04 1.36134e+06 2.96069e+02 3.09736e+02 Constr. rmsd 3.16601e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38118999 vol min/aver 0.339! load imb.: force 11.5% pme mesh/force 1.095 Step Time 38119000 76238.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62723e+03 2.41460e+04 1.81488e+04 1.89632e+02 3.45233e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58232e+04 -2.24127e+03 -2.59138e+05 5.76532e+02 -1.44415e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56517e+04 -8.87634e+04 1.36137e+06 2.97880e+02 -3.28750e+01 Constr. rmsd 2.91215e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38119999 vol min/aver 0.356! load imb.: force 10.9% pme mesh/force 1.097 Step Time 38120000 76240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50593e+03 2.43763e+04 1.81054e+04 2.07752e+02 3.41770e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55768e+04 -3.13419e+03 -2.57948e+05 6.27158e+02 -1.44265e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54428e+04 -8.88227e+04 1.36144e+06 2.96762e+02 -1.14967e+02 Constr. rmsd 2.95293e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38120999 vol min/aver 0.360! load imb.: force 9.9% pme mesh/force 1.105 Step Time 38121000 76242.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48714e+03 2.42223e+04 1.81024e+04 1.84503e+02 3.42000e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57459e+04 -2.08955e+03 -2.58842e+05 6.02467e+02 -1.44167e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52130e+04 -8.89535e+04 1.36145e+06 2.95532e+02 2.12637e+02 Constr. rmsd 2.98943e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38121999 vol min/aver 0.351! load imb.: force 7.1% pme mesh/force 1.053 Step Time 38122000 76244.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52827e+03 2.41514e+04 1.80759e+04 1.92987e+02 3.36449e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60561e+04 -2.52568e+03 -2.58554e+05 6.08880e+02 -1.44102e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46846e+04 -8.94169e+04 1.36143e+06 2.92704e+02 -1.54927e+02 Constr. rmsd 2.96840e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38122999 vol min/aver 0.345! load imb.: force 7.8% pme mesh/force 1.088 Step Time 38123000 76246.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45595e+03 2.43956e+04 1.79361e+04 1.70515e+02 3.47664e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58384e+04 -2.27229e+03 -2.58232e+05 5.97983e+02 -1.43633e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53865e+04 -8.82461e+04 1.36156e+06 2.96460e+02 -4.60122e+02 Constr. rmsd 3.07892e-06 DD step 38123999 vol min/aver 0.351 load imb.: force 8.5% pme mesh/force 1.110 Step Time 38124000 76248.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57489e+03 2.44580e+04 1.79630e+04 2.14564e+02 3.46270e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59267e+04 -1.99269e+03 -2.58305e+05 6.22438e+02 -1.43075e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52988e+04 -8.77763e+04 1.36158e+06 2.95991e+02 -4.43702e+02 Constr. rmsd 3.26750e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38124999 vol min/aver 0.340! load imb.: force 11.4% pme mesh/force 1.086 Step Time 38125000 76250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60445e+03 2.45186e+04 1.81414e+04 1.85242e+02 3.38211e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57271e+04 -2.27260e+03 -2.58604e+05 6.20417e+02 -1.43698e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53968e+04 -8.83009e+04 1.36179e+06 2.96516e+02 2.67555e+02 Constr. rmsd 3.03199e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38125999 vol min/aver 0.362! load imb.: force 6.3% pme mesh/force 1.109 Step Time 38126000 76252.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55808e+03 2.42617e+04 1.82024e+04 1.65899e+02 3.37953e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58199e+04 -2.77582e+03 -2.58203e+05 5.48599e+02 -1.44043e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56913e+04 -8.83518e+04 1.36178e+06 2.98092e+02 -2.22231e+02 Constr. rmsd 3.08655e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38126999 vol min/aver 0.328! load imb.: force 7.9% pme mesh/force 1.088 Step Time 38127000 76254.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53021e+03 2.41470e+04 1.81411e+04 1.89140e+02 3.45356e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55220e+04 -1.64967e+03 -2.59159e+05 5.73377e+02 -1.44252e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55270e+04 -8.87251e+04 1.36175e+06 2.97213e+02 1.57310e+02 Constr. rmsd 2.99970e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38127999 vol min/aver 0.338! load imb.: force 11.6% pme mesh/force 1.081 Step Time 38128000 76256.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39691e+03 2.38661e+04 1.80634e+04 1.89428e+02 3.47172e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60728e+04 -1.54792e+03 -2.59957e+05 6.10454e+02 -1.44834e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51336e+04 -8.97004e+04 1.36165e+06 2.95107e+02 1.06592e+02 Constr. rmsd 2.96521e-06 DD step 38128999 vol min/aver 0.344 load imb.: force 7.9% pme mesh/force 1.107 Step Time 38129000 76258.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67410e+03 2.41243e+04 1.80855e+04 2.10503e+02 3.43699e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59263e+04 -2.38942e+03 -2.58695e+05 6.23986e+02 -1.44003e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51749e+04 -8.88279e+04 1.36165e+06 2.95328e+02 -3.24677e+02 Constr. rmsd 2.86577e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38129999 vol min/aver 0.333! load imb.: force 9.7% pme mesh/force 1.128 Step Time 38130000 76260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65856e+03 2.43283e+04 1.79799e+04 2.63087e+02 3.49655e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59846e+04 -2.22535e+03 -2.58421e+05 5.74265e+02 -1.43361e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60428e+04 -8.73185e+04 1.36173e+06 2.99973e+02 -1.35708e+02 Constr. rmsd 3.01414e-06 DD step 38130999 vol min/aver 0.339 load imb.: force 8.8% pme mesh/force 1.096 Step Time 38131000 76262.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53147e+03 2.43771e+04 1.80063e+04 1.58726e+02 3.40209e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56513e+04 -2.93821e+03 -2.57396e+05 6.25488e+02 -1.43581e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56546e+04 -8.79267e+04 1.36172e+06 2.97896e+02 -4.15630e+02 Constr. rmsd 3.12412e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38131999 vol min/aver 0.339! load imb.: force 9.0% pme mesh/force 1.115 Step Time 38132000 76264.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48166e+03 2.43894e+04 1.80986e+04 2.04046e+02 3.45243e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57197e+04 -2.37165e+03 -2.57773e+05 6.09708e+02 -1.43189e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52432e+04 -8.79460e+04 1.36190e+06 2.95693e+02 -2.87821e+02 Constr. rmsd 3.06882e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38132999 vol min/aver 0.337! load imb.: force 8.2% pme mesh/force 1.096 Step Time 38133000 76266.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49196e+03 2.41144e+04 1.78334e+04 1.64346e+02 3.55444e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56579e+04 -2.41211e+03 -2.58754e+05 5.80501e+02 -1.44770e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47134e+04 -9.00562e+04 1.36205e+06 2.92857e+02 -4.53957e+02 Constr. rmsd 2.96059e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38133999 vol min/aver 0.338! load imb.: force 8.0% pme mesh/force 1.086 Step Time 38134000 76268.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33963e+03 2.43400e+04 1.79572e+04 1.93294e+02 3.55738e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58065e+04 -2.61615e+03 -2.58489e+05 5.76975e+02 -1.44335e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50807e+04 -8.92538e+04 1.36211e+06 2.94824e+02 2.03617e+02 Constr. rmsd 2.99330e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38134999 vol min/aver 0.342! load imb.: force 8.7% pme mesh/force 1.113 Step Time 38135000 76270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49459e+03 2.41131e+04 1.79320e+04 1.68660e+02 3.49616e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60664e+04 -2.35452e+03 -2.59304e+05 6.73870e+02 -1.44714e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55135e+04 -8.92003e+04 1.36207e+06 2.97140e+02 -3.69252e+02 Constr. rmsd 3.13722e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38135999 vol min/aver 0.343! load imb.: force 9.1% pme mesh/force 1.100 Step Time 38136000 76272.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42887e+03 2.42653e+04 1.79124e+04 1.89445e+02 3.49508e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58941e+04 -2.25206e+03 -2.59411e+05 6.78651e+02 -1.44800e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53593e+04 -8.94402e+04 1.36222e+06 2.96315e+02 1.11238e+02 Constr. rmsd 3.03012e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38136999 vol min/aver 0.337! load imb.: force 12.4% pme mesh/force 1.105 Step Time 38137000 76274.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32149e+03 2.43805e+04 1.80756e+04 1.62066e+02 3.46678e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57671e+04 -2.30832e+03 -2.59010e+05 6.02211e+02 -1.44543e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52335e+04 -8.93096e+04 1.36224e+06 2.95641e+02 1.51448e+02 Constr. rmsd 3.00030e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38137999 vol min/aver 0.344! load imb.: force 9.6% pme mesh/force 1.115 Step Time 38138000 76276.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44845e+03 2.41785e+04 1.82423e+04 1.56993e+02 3.55088e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57691e+04 -2.95925e+03 -2.57903e+05 6.08207e+02 -1.43908e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49233e+04 -8.89844e+04 1.36221e+06 2.93981e+02 -1.22197e+02 Constr. rmsd 2.96280e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38138999 vol min/aver 0.342! load imb.: force 10.6% pme mesh/force 1.084 Step Time 38139000 76278.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53927e+03 2.45122e+04 1.81013e+04 1.77255e+02 3.39436e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57389e+04 -2.07847e+03 -2.59180e+05 6.20831e+02 -1.44174e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52223e+04 -8.89516e+04 1.36231e+06 2.95582e+02 4.75181e+01 Constr. rmsd 2.89961e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38139999 vol min/aver 0.339! load imb.: force 10.2% pme mesh/force 1.056 Step Time 38140000 76280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44683e+03 2.45940e+04 1.79327e+04 1.56623e+02 3.29628e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55329e+04 -2.52852e+03 -2.58231e+05 6.44048e+02 -1.44156e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50149e+04 -8.91411e+04 1.36219e+06 2.94471e+02 -1.21072e+02 Constr. rmsd 2.92430e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38140999 vol min/aver 0.341! load imb.: force 10.9% pme mesh/force 1.101 Step Time 38141000 76282.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31445e+03 2.42947e+04 1.80743e+04 1.73755e+02 3.42301e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59098e+04 -2.26178e+03 -2.58471e+05 6.25246e+02 -1.43917e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49114e+04 -8.90059e+04 1.36205e+06 2.93917e+02 -8.85088e+02 Constr. rmsd 2.95307e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38141999 vol min/aver 0.360! load imb.: force 8.9% pme mesh/force 1.090 Step Time 38142000 76284.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55790e+03 2.45517e+04 1.79223e+04 1.82002e+02 3.39765e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57575e+04 -2.06459e+03 -2.58350e+05 6.47260e+02 -1.43399e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57865e+04 -8.76120e+04 1.36212e+06 2.98602e+02 -1.56628e+01 Constr. rmsd 3.05700e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38142999 vol min/aver 0.337! load imb.: force 9.9% pme mesh/force 1.087 Step Time 38143000 76286.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72365e+03 2.44547e+04 1.80752e+04 1.89158e+02 3.38050e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56238e+04 -2.19953e+03 -2.57965e+05 6.18964e+02 -1.43099e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53687e+04 -8.77299e+04 1.36204e+06 2.96365e+02 -1.03456e+02 Constr. rmsd 3.11967e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38143999 vol min/aver 0.352! load imb.: force 13.3% pme mesh/force 1.080 Step Time 38144000 76288.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36792e+03 2.41841e+04 1.80039e+04 1.97764e+02 3.60550e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57439e+04 -1.47450e+03 -2.59218e+05 6.31926e+02 -1.43957e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54918e+04 -8.84656e+04 1.36220e+06 2.97024e+02 5.59023e+02 Constr. rmsd 3.04259e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38144999 vol min/aver 0.353! load imb.: force 10.8% pme mesh/force 1.138 Step Time 38145000 76290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49511e+03 2.42514e+04 1.81064e+04 2.31383e+02 3.44409e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56322e+04 -1.35555e+03 -2.59856e+05 5.81423e+02 -1.44470e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50725e+04 -8.93971e+04 1.36233e+06 2.94780e+02 1.98465e+02 Constr. rmsd 3.03645e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 38145999 vol min/aver 0.326! load imb.: force 10.6% pme mesh/force 1.060 Step Time 38146000 76292.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42975e+03 2.46604e+04 1.77953e+04 1.95055e+02 3.37357e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56280e+04 -2.52011e+03 -2.58970e+05 5.89291e+02 -1.44819e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50148e+04 -8.98044e+04 1.36245e+06 2.94471e+02 5.21149e+01 Constr. rmsd 2.91064e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 38146999 vol min/aver 0.329! load imb.: force 9.5% pme mesh/force 1.068 Step Time 38147000 76294.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36322e+03 2.41159e+04 1.80750e+04 1.84986e+02 3.48180e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58172e+04 -1.58358e+03 -2.59832e+05 6.41367e+02 -1.44736e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50749e+04 -8.96611e+04 1.36255e+06 2.94793e+02 3.07865e+02 Constr. rmsd 3.14734e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 38147999 vol min/aver 0.360! load imb.: force 9.7% pme mesh/force 1.114 Step Time 38148000 76296.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49885e+03 2.43843e+04 1.80722e+04 1.50395e+02 3.40880e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57750e+04 -1.93922e+03 -2.59436e+05 6.08638e+02 -1.44477e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46896e+04 -8.97878e+04 1.36263e+06 2.92730e+02 1.48668e+02 Constr. rmsd 3.02456e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 38148999 vol min/aver 0.345! load imb.: force 12.6% pme mesh/force 1.070 Step Time 38149000 76298.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62707e+03 2.44871e+04 1.79654e+04 2.09051e+02 3.36669e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58601e+04 -2.22571e+03 -2.58793e+05 6.15142e+02 -1.43888e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58922e+04 -8.79961e+04 1.36269e+06 2.99167e+02 -2.00064e+02 Constr. rmsd 3.04736e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 38149999 vol min/aver 0.363! load imb.: force 8.2% pme mesh/force 1.065 Step Time 38150000 76300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61295e+03 2.47470e+04 1.79122e+04 1.77686e+02 3.41247e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58369e+04 -2.65075e+03 -2.58160e+05 5.78470e+02 -1.43533e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54687e+04 -8.80640e+04 1.36276e+06 2.96900e+02 -2.94595e+02 Constr. rmsd 3.02145e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38150999 vol min/aver 0.345! load imb.: force 10.0% pme mesh/force 1.070 Step Time 38151000 76302.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54241e+03 2.42483e+04 1.81136e+04 1.93654e+02 3.42213e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56682e+04 -2.56182e+03 -2.58485e+05 6.02648e+02 -1.44256e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54885e+04 -8.87674e+04 1.36276e+06 2.97006e+02 -1.84477e+02 Constr. rmsd 3.03694e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38151999 vol min/aver 0.340! load imb.: force 10.1% pme mesh/force 1.111 Step Time 38152000 76304.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49573e+03 2.43845e+04 1.80958e+04 1.94270e+02 3.51107e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57604e+04 -2.03252e+03 -2.59550e+05 5.79154e+02 -1.44562e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49960e+04 -8.95657e+04 1.36289e+06 2.94370e+02 6.96020e+01 Constr. rmsd 3.02576e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38152999 vol min/aver 0.354! load imb.: force 12.5% pme mesh/force 1.068 Step Time 38153000 76306.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54440e+03 2.43885e+04 1.80973e+04 1.90273e+02 3.41246e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57478e+04 -2.73338e+03 -2.58681e+05 6.06840e+02 -1.44427e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51364e+04 -8.92909e+04 1.36299e+06 2.95122e+02 -1.51717e+02 Constr. rmsd 3.07851e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38153999 vol min/aver 0.361! load imb.: force 9.7% pme mesh/force 1.077 Step Time 38154000 76308.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45662e+03 2.43403e+04 1.79783e+04 1.89734e+02 3.40810e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56951e+04 -1.39988e+03 -2.59567e+05 6.05161e+02 -1.44294e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47843e+04 -8.95092e+04 1.36306e+06 2.93237e+02 3.77145e+02 Constr. rmsd 3.03873e-06 DD step 38154999 vol min/aver 0.365 load imb.: force 8.8% pme mesh/force 1.116 Step Time 38155000 76310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60684e+03 2.42839e+04 1.80893e+04 1.28996e+02 3.48422e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57713e+04 -2.17632e+03 -2.58833e+05 6.28543e+02 -1.44016e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47423e+04 -8.92739e+04 1.36297e+06 2.93012e+02 3.48404e+02 Constr. rmsd 3.10375e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38155999 vol min/aver 0.340! load imb.: force 10.7% pme mesh/force 1.059 Step Time 38156000 76312.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56685e+03 2.41014e+04 1.82004e+04 1.87997e+02 3.43056e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56764e+04 -2.40197e+03 -2.58419e+05 6.29603e+02 -1.44028e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56617e+04 -8.83661e+04 1.36302e+06 2.97933e+02 -7.00102e+01 Constr. rmsd 3.03064e-06 DD step 38156999 vol min/aver 0.336 load imb.: force 12.9% pme mesh/force 1.064 Step Time 38157000 76314.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41356e+03 2.43012e+04 1.81848e+04 1.43997e+02 3.51235e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57460e+04 -2.33329e+03 -2.58562e+05 6.12166e+02 -1.43981e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64438e+04 -8.75374e+04 1.36300e+06 3.02120e+02 4.49573e+02 Constr. rmsd 3.08217e-06 DD step 38157999 vol min/aver 0.352 load imb.: force 12.8% pme mesh/force 1.107 Step Time 38158000 76316.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51327e+03 2.40925e+04 1.80646e+04 1.69970e+02 3.39174e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58879e+04 -2.15621e+03 -2.58325e+05 6.39294e+02 -1.43722e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56606e+04 -8.80616e+04 1.36287e+06 2.97927e+02 1.56000e+02 Constr. rmsd 2.99648e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38158999 vol min/aver 0.358! load imb.: force 12.9% pme mesh/force 1.081 Step Time 38159000 76318.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26298e+03 2.43873e+04 1.81358e+04 2.26619e+02 3.50440e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58735e+04 -1.85732e+03 -2.58957e+05 6.39014e+02 -1.43784e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46798e+04 -8.91044e+04 1.36294e+06 2.92678e+02 -7.59344e+01 Constr. rmsd 2.97882e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38159999 vol min/aver 0.351! load imb.: force 11.2% pme mesh/force 1.073 Step Time 38160000 76320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49057e+03 2.43493e+04 1.79933e+04 2.13188e+02 3.41051e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58181e+04 -2.59508e+03 -2.58090e+05 6.36005e+02 -1.43774e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45322e+04 -8.92422e+04 1.36291e+06 2.91888e+02 -5.72287e+02 Constr. rmsd 2.98820e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 38160999 vol min/aver 0.346! load imb.: force 10.7% pme mesh/force 1.054 Step Time 38161000 76322.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47689e+03 2.44332e+04 1.80604e+04 2.26317e+02 3.42760e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60068e+04 -2.23899e+03 -2.58690e+05 6.53938e+02 -1.43644e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55569e+04 -8.80866e+04 1.36306e+06 2.97372e+02 -1.71457e+02 Constr. rmsd 3.03326e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 38161999 vol min/aver 0.357! load imb.: force 11.4% pme mesh/force 1.078 Step Time 38162000 76324.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52664e+03 2.47206e+04 1.80305e+04 1.95958e+02 3.42697e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57953e+04 -2.14615e+03 -2.58789e+05 6.16786e+02 -1.43622e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61270e+04 -8.74950e+04 1.36303e+06 3.00424e+02 -4.76422e+02 Constr. rmsd 3.10449e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38162999 vol min/aver 0.356! load imb.: force 10.5% pme mesh/force 1.100 Step Time 38163000 76326.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43740e+03 2.45444e+04 1.79234e+04 2.34139e+02 3.28749e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54204e+04 -2.70391e+03 -2.57750e+05 6.44179e+02 -1.43963e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64075e+04 -8.75552e+04 1.36305e+06 3.01925e+02 2.51236e+01 Constr. rmsd 3.07991e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38163999 vol min/aver 0.356! load imb.: force 12.4% pme mesh/force 1.108 Step Time 38164000 76328.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65874e+03 2.43752e+04 1.81171e+04 1.90874e+02 3.47257e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58967e+04 -2.68781e+03 -2.58274e+05 6.56401e+02 -1.43595e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50635e+04 -8.85310e+04 1.36312e+06 2.94732e+02 -3.02969e+02 Constr. rmsd 2.92429e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38164999 vol min/aver 0.368! load imb.: force 11.3% pme mesh/force 1.078 Step Time 38165000 76330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46739e+03 2.44137e+04 1.82167e+04 1.82169e+02 3.36520e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55732e+04 -1.91870e+03 -2.58748e+05 6.18229e+02 -1.43830e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48131e+04 -8.90172e+04 1.36331e+06 2.93391e+02 -3.30005e+02 Constr. rmsd 3.03411e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38165999 vol min/aver 0.358! load imb.: force 10.6% pme mesh/force 1.096 Step Time 38166000 76332.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41485e+03 2.40392e+04 1.79095e+04 1.89640e+02 3.57840e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57085e+04 -2.17305e+03 -2.58990e+05 6.19285e+02 -1.44703e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48211e+04 -8.98822e+04 1.36329e+06 2.93434e+02 5.07511e+02 Constr. rmsd 2.98036e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38166999 vol min/aver 0.357! load imb.: force 8.9% pme mesh/force 1.073 Step Time 38167000 76334.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46344e+03 2.38809e+04 1.78019e+04 1.97246e+02 3.44516e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56567e+04 -2.25331e+03 -2.58510e+05 6.23930e+02 -1.44694e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52149e+04 -8.94791e+04 1.36331e+06 2.95542e+02 -1.68104e+02 Constr. rmsd 2.95544e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38167999 vol min/aver 0.359! load imb.: force 9.3% pme mesh/force 1.062 Step Time 38168000 76336.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56470e+03 2.45789e+04 1.76984e+04 1.87678e+02 3.41085e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57546e+04 -1.74083e+03 -2.59386e+05 6.14190e+02 -1.44318e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55013e+04 -8.88164e+04 1.36337e+06 2.97075e+02 8.58074e+00 Constr. rmsd 3.04581e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38168999 vol min/aver 0.343! load imb.: force 9.2% pme mesh/force 1.077 Step Time 38169000 76338.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47981e+03 2.43047e+04 1.79599e+04 2.27226e+02 3.45002e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59397e+04 -1.75879e+03 -2.60221e+05 5.82896e+02 -1.45036e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52745e+04 -8.97614e+04 1.36338e+06 2.95861e+02 3.19892e+01 Constr. rmsd 2.94824e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38169999 vol min/aver 0.330! load imb.: force 11.8% pme mesh/force 1.090 Step Time 38170000 76340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41637e+03 2.48522e+04 1.79120e+04 1.67216e+02 3.34052e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56240e+04 -3.24451e+03 -2.57703e+05 6.47927e+02 -1.43988e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55940e+04 -8.83938e+04 1.36335e+06 2.97571e+02 -6.14955e+02 Constr. rmsd 3.04559e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38170999 vol min/aver 0.349! load imb.: force 9.8% pme mesh/force 1.103 Step Time 38171000 76342.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41897e+03 2.44113e+04 1.80770e+04 1.87053e+02 3.34158e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57273e+04 -2.90980e+03 -2.58021e+05 6.42478e+02 -1.44125e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57192e+04 -8.84054e+04 1.36347e+06 2.98241e+02 -3.62888e+02 Constr. rmsd 3.14908e-06 DD step 38171999 vol min/aver 0.351 load imb.: force 10.9% pme mesh/force 1.116 Step Time 38172000 76344.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57938e+03 2.43858e+04 1.80727e+04 1.73872e+02 3.42480e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58347e+04 -2.10162e+03 -2.58844e+05 6.70445e+02 -1.43804e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50110e+04 -8.87926e+04 1.36358e+06 2.94450e+02 3.06386e+02 Constr. rmsd 2.99823e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38172999 vol min/aver 0.357! load imb.: force 8.7% pme mesh/force 1.083 Step Time 38173000 76346.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49321e+03 2.43058e+04 1.79964e+04 1.83129e+02 3.43364e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56899e+04 -2.18564e+03 -2.58661e+05 5.97083e+02 -1.44147e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52916e+04 -8.88554e+04 1.36359e+06 2.95953e+02 -6.27304e+01 Constr. rmsd 2.94310e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 38173999 vol min/aver 0.335! load imb.: force 9.6% pme mesh/force 1.109 Step Time 38174000 76348.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50789e+03 2.41850e+04 1.81273e+04 1.78239e+02 3.48357e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57010e+04 -2.41003e+03 -2.58312e+05 6.08694e+02 -1.43930e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52943e+04 -8.86357e+04 1.36364e+06 2.95967e+02 7.25300e+01 Constr. rmsd 3.01747e-06 DD step 38174999 vol min/aver 0.324 load imb.: force 9.4% pme mesh/force 1.060 Step Time 38175000 76350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66562e+03 2.41410e+04 1.80366e+04 1.97468e+02 3.53237e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58722e+04 -2.28838e+03 -2.58798e+05 5.98553e+02 -1.44043e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59560e+04 -8.80867e+04 1.36364e+06 2.99509e+02 1.03260e+02 Constr. rmsd 3.05802e-06 DD step 38175999 vol min/aver 0.345 load imb.: force 10.3% pme mesh/force 1.097 Step Time 38176000 76352.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46548e+03 2.41733e+04 1.80362e+04 1.64529e+02 3.47919e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59548e+04 -2.66096e+03 -2.59011e+05 6.29655e+02 -1.44769e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57380e+04 -8.90313e+04 1.36377e+06 2.98342e+02 1.87051e+02 Constr. rmsd 2.98523e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38176999 vol min/aver 0.345! load imb.: force 9.6% pme mesh/force 1.063 Step Time 38177000 76354.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37834e+03 2.43118e+04 1.78426e+04 1.54123e+02 3.35502e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56965e+04 -2.75356e+03 -2.58886e+05 5.98782e+02 -1.45303e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55018e+04 -8.98011e+04 1.36378e+06 2.97077e+02 -2.35993e+01 Constr. rmsd 2.92049e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38177999 vol min/aver 0.348! load imb.: force 11.0% pme mesh/force 1.087 Step Time 38178000 76356.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35143e+03 2.43158e+04 1.80784e+04 2.04684e+02 3.53086e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58325e+04 -2.43565e+03 -2.58562e+05 5.84999e+02 -1.44099e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49546e+04 -8.91439e+04 1.36381e+06 2.94148e+02 1.29171e+02 Constr. rmsd 2.99945e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38178999 vol min/aver 0.339! load imb.: force 9.0% pme mesh/force 1.097 Step Time 38179000 76358.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49238e+03 2.44378e+04 1.80570e+04 1.96552e+02 3.45605e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58050e+04 -2.17549e+03 -2.58660e+05 5.93474e+02 -1.43797e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54320e+04 -8.83654e+04 1.36397e+06 2.96704e+02 4.13978e+02 Constr. rmsd 3.02496e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38179999 vol min/aver 0.350! load imb.: force 13.6% pme mesh/force 1.090 Step Time 38180000 76360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52359e+03 2.44466e+04 1.80675e+04 1.91651e+02 3.37578e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56464e+04 -2.57135e+03 -2.58370e+05 6.09760e+02 -1.44080e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60116e+04 -8.80684e+04 1.36393e+06 2.99806e+02 -2.52302e+02 Constr. rmsd 3.09591e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38180999 vol min/aver 0.324! load imb.: force 11.2% pme mesh/force 1.088 Step Time 38181000 76362.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64189e+03 2.41842e+04 1.80005e+04 1.94878e+02 3.50640e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59117e+04 -2.95590e+03 -2.58241e+05 6.15202e+02 -1.44142e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48831e+04 -8.92585e+04 1.36394e+06 2.93766e+02 -1.41403e+02 Constr. rmsd 2.84754e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38181999 vol min/aver 0.357! load imb.: force 12.1% pme mesh/force 1.120 Step Time 38182000 76364.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58678e+03 2.43417e+04 1.80164e+04 2.26442e+02 3.46451e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59453e+04 -2.99519e+03 -2.58077e+05 6.01315e+02 -1.43890e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49141e+04 -8.89755e+04 1.36406e+06 2.93932e+02 5.64667e+00 Constr. rmsd 3.07734e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38182999 vol min/aver 0.341! load imb.: force 11.8% pme mesh/force 1.099 Step Time 38183000 76366.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52422e+03 2.42033e+04 1.78494e+04 1.71610e+02 3.39046e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58216e+04 -1.72208e+03 -2.59085e+05 6.46358e+02 -1.44200e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52801e+04 -8.89195e+04 1.36416e+06 2.95891e+02 3.85791e+02 Constr. rmsd 3.08081e-06 DD step 38183999 vol min/aver 0.345 load imb.: force 10.3% pme mesh/force 1.112 Step Time 38184000 76368.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56058e+03 2.48855e+04 1.80163e+04 1.82623e+02 3.46997e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56290e+04 -2.71354e+03 -2.58928e+05 6.17695e+02 -1.44280e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56157e+04 -8.86640e+04 1.36422e+06 2.97687e+02 -2.02454e+02 Constr. rmsd 3.05302e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 38184999 vol min/aver 0.329! load imb.: force 11.1% pme mesh/force 1.037 Step Time 38185000 76370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47161e+03 2.43991e+04 1.80381e+04 1.81888e+02 3.45923e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60139e+04 -2.24418e+03 -2.58771e+05 6.42222e+02 -1.43809e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54905e+04 -8.83186e+04 1.36419e+06 2.97017e+02 3.10339e+02 Constr. rmsd 3.08308e-06 DD step 38185999 vol min/aver 0.351 load imb.: force 11.7% pme mesh/force 1.087 Step Time 38186000 76372.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67579e+03 2.41705e+04 1.79746e+04 1.52040e+02 3.47193e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59388e+04 -2.56664e+03 -2.59005e+05 5.67589e+02 -1.44621e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54664e+04 -8.91543e+04 1.36427e+06 2.96888e+02 9.00433e+01 Constr. rmsd 3.00305e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38186999 vol min/aver 0.325! load imb.: force 10.9% pme mesh/force 1.088 Step Time 38187000 76374.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35321e+03 2.40910e+04 1.80133e+04 1.84025e+02 3.54032e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61465e+04 -2.96571e+03 -2.59277e+05 6.19356e+02 -1.45295e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50259e+04 -9.02688e+04 1.36422e+06 2.94530e+02 -3.37296e+02 Constr. rmsd 3.13105e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38187999 vol min/aver 0.332! load imb.: force 9.1% pme mesh/force 1.114 Step Time 38188000 76376.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32995e+03 2.43329e+04 1.80325e+04 1.60917e+02 3.55244e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58747e+04 -2.04622e+03 -2.59162e+05 6.05546e+02 -1.44319e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52194e+04 -8.90999e+04 1.36422e+06 2.95566e+02 9.91340e+01 Constr. rmsd 2.88461e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38188999 vol min/aver 0.330! load imb.: force 12.9% pme mesh/force 1.036 Step Time 38189000 76378.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59430e+03 2.41626e+04 1.79395e+04 1.87933e+02 3.36106e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60201e+04 -2.27693e+03 -2.59119e+05 6.17016e+02 -1.44513e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53118e+04 -8.92012e+04 1.36416e+06 2.96060e+02 -1.69644e+02 Constr. rmsd 3.02225e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38189999 vol min/aver 0.334! load imb.: force 11.5% pme mesh/force 1.054 Step Time 38190000 76380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43412e+03 2.40352e+04 1.78432e+04 1.81407e+02 3.30887e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58675e+04 -2.16829e+03 -2.59074e+05 5.97139e+02 -1.44975e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48947e+04 -9.00799e+04 1.36435e+06 2.93828e+02 -3.15904e+02 Constr. rmsd 3.04556e-06 DD step 38190999 vol min/aver 0.346 load imb.: force 8.8% pme mesh/force 1.054 Step Time 38191000 76382.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50275e+03 2.38891e+04 1.79192e+04 1.96666e+02 3.46065e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58938e+04 -2.53207e+03 -2.59357e+05 6.46752e+02 -1.45381e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47787e+04 -9.06018e+04 1.36441e+06 2.93207e+02 -2.23764e+02 Constr. rmsd 3.00429e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38191999 vol min/aver 0.339! load imb.: force 13.4% pme mesh/force 1.035 Step Time 38192000 76384.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47745e+03 2.42726e+04 1.80365e+04 2.02971e+02 3.52279e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58767e+04 -2.33218e+03 -2.59584e+05 5.96444e+02 -1.44931e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45483e+04 -9.03822e+04 1.36444e+06 2.91974e+02 1.31665e+01 Constr. rmsd 2.97673e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38192999 vol min/aver 0.351! load imb.: force 10.4% pme mesh/force 1.055 Step Time 38193000 76386.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31782e+03 2.43634e+04 1.81796e+04 2.25102e+02 3.38424e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56491e+04 -2.84642e+03 -2.58516e+05 5.57055e+02 -1.44686e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52456e+04 -8.94406e+04 1.36453e+06 2.95706e+02 -1.58931e+02 Constr. rmsd 2.92202e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38193999 vol min/aver 0.342! load imb.: force 12.1% pme mesh/force 1.081 Step Time 38194000 76388.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43645e+03 2.43384e+04 1.81020e+04 1.73858e+02 3.46051e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55591e+04 -2.11379e+03 -2.59670e+05 6.50155e+02 -1.45064e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50928e+04 -8.99710e+04 1.36462e+06 2.94888e+02 3.36604e+02 Constr. rmsd 2.91060e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38194999 vol min/aver 0.335! load imb.: force 11.2% pme mesh/force 1.066 Step Time 38195000 76390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41690e+03 2.46020e+04 1.78842e+04 2.09096e+02 3.38255e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56991e+04 -2.03125e+03 -2.59542e+05 6.27249e+02 -1.44752e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56971e+04 -8.90546e+04 1.36459e+06 2.98123e+02 3.21655e+02 Constr. rmsd 3.09730e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38195999 vol min/aver 0.334! load imb.: force 9.2% pme mesh/force 1.074 Step Time 38196000 76392.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61370e+03 2.43477e+04 1.79958e+04 1.87740e+02 3.38042e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56534e+04 -2.51411e+03 -2.58546e+05 6.72400e+02 -1.44209e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46759e+04 -8.95333e+04 1.36454e+06 2.92657e+02 -7.08466e+01 Constr. rmsd 2.95325e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38196999 vol min/aver 0.343! load imb.: force 13.1% pme mesh/force 1.083 Step Time 38197000 76394.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47895e+03 2.40825e+04 1.83137e+04 2.27190e+02 3.54833e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56490e+04 -2.35126e+03 -2.59342e+05 6.19295e+02 -1.44774e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51393e+04 -8.96350e+04 1.36467e+06 2.95137e+02 5.66630e+02 Constr. rmsd 2.99253e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38197999 vol min/aver 0.342! load imb.: force 11.6% pme mesh/force 1.110 Step Time 38198000 76396.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44867e+03 2.42407e+04 1.80262e+04 1.77308e+02 3.41176e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57671e+04 -2.22596e+03 -2.59318e+05 6.27839e+02 -1.44844e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48184e+04 -9.00256e+04 1.36464e+06 2.93420e+02 -1.55269e+02 Constr. rmsd 3.02279e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38198999 vol min/aver 0.340! load imb.: force 10.0% pme mesh/force 1.106 Step Time 38199000 76398.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50942e+03 2.38866e+04 1.78185e+04 1.70950e+02 3.48584e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56269e+04 -2.50714e+03 -2.59205e+05 5.92395e+02 -1.45622e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47301e+04 -9.08918e+04 1.36476e+06 2.92947e+02 4.71358e+02 Constr. rmsd 3.02785e-06 DD step 38199999 vol min/aver 0.335 load imb.: force 9.9% pme mesh/force 1.063 Step Time 38200000 76400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35030e+03 2.43035e+04 1.81007e+04 2.10504e+02 3.38290e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55602e+04 -2.08246e+03 -2.59526e+05 5.78185e+02 -1.45122e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45920e+04 -9.05303e+04 1.36472e+06 2.92208e+02 1.71810e+02 Constr. rmsd 3.11675e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38200999 vol min/aver 0.336! load imb.: force 13.6% pme mesh/force 1.099 Step Time 38201000 76402.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40981e+03 2.42604e+04 1.80379e+04 1.63681e+02 3.51084e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56412e+04 -1.68320e+03 -2.60284e+05 6.27188e+02 -1.45317e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46315e+04 -9.06851e+04 1.36464e+06 2.92419e+02 2.88683e+02 Constr. rmsd 2.97487e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38201999 vol min/aver 0.338! load imb.: force 10.9% pme mesh/force 1.113 Step Time 38202000 76404.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40948e+03 2.41918e+04 1.80374e+04 1.65263e+02 3.42314e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61962e+04 -1.90177e+03 -2.59659e+05 6.17475e+02 -1.44520e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54480e+04 -8.90719e+04 1.36473e+06 2.96790e+02 4.36289e+02 Constr. rmsd 3.06859e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38202999 vol min/aver 0.319! load imb.: force 10.3% pme mesh/force 1.093 Step Time 38203000 76406.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56571e+03 2.42416e+04 1.81239e+04 2.12133e+02 3.47973e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61653e+04 -2.94878e+03 -2.58800e+05 6.33590e+02 -1.44327e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50355e+04 -8.92915e+04 1.36475e+06 2.94581e+02 -1.71529e+02 Constr. rmsd 3.05430e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 38203999 vol min/aver 0.304! load imb.: force 11.6% pme mesh/force 1.069 Step Time 38204000 76408.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46097e+03 2.44645e+04 1.80420e+04 1.78115e+02 3.41177e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61083e+04 -2.97883e+03 -2.58653e+05 6.64713e+02 -1.44302e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49544e+04 -8.93473e+04 1.36480e+06 2.94148e+02 -3.09943e+02 Constr. rmsd 3.11670e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38204999 vol min/aver 0.319! load imb.: force 6.7% pme mesh/force 1.115 Step Time 38205000 76410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44265e+03 2.40282e+04 1.78437e+04 2.24323e+02 3.37433e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58983e+04 -1.57946e+03 -2.60084e+05 5.92242e+02 -1.45260e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50018e+04 -9.02580e+04 1.36472e+06 2.94401e+02 -2.36826e+02 Constr. rmsd 3.01000e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38205999 vol min/aver 0.322! load imb.: force 9.8% pme mesh/force 1.071 Step Time 38206000 76412.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45491e+03 2.44523e+04 1.80577e+04 1.80134e+02 3.39699e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59278e+04 -2.00957e+03 -2.59439e+05 6.30120e+02 -1.44348e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52212e+04 -8.91272e+04 1.36479e+06 2.95576e+02 -1.81975e+01 Constr. rmsd 2.96559e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38206999 vol min/aver 0.320! load imb.: force 9.0% pme mesh/force 1.114 Step Time 38207000 76414.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56736e+03 2.39025e+04 1.80784e+04 1.71586e+02 3.43461e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58323e+04 -2.69104e+03 -2.58947e+05 6.23161e+02 -1.45028e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50923e+04 -8.99357e+04 1.36476e+06 2.94886e+02 -3.36028e+02 Constr. rmsd 3.00619e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38207999 vol min/aver 0.342! load imb.: force 8.5% pme mesh/force 1.087 Step Time 38208000 76416.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41236e+03 2.42179e+04 1.81379e+04 1.85733e+02 3.54024e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60182e+04 -2.19855e+03 -2.59275e+05 6.09580e+02 -1.44351e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50477e+04 -8.93036e+04 1.36494e+06 2.94647e+02 3.54049e+02 Constr. rmsd 2.98873e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38208999 vol min/aver 0.347! load imb.: force 9.6% pme mesh/force 1.135 Step Time 38209000 76418.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36738e+03 2.42509e+04 1.78594e+04 1.67679e+02 3.46954e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59623e+04 -1.89269e+03 -2.59564e+05 6.08759e+02 -1.44770e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48823e+04 -8.98881e+04 1.36505e+06 2.93762e+02 1.09457e+02 Constr. rmsd 3.03069e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 38209999 vol min/aver 0.332! load imb.: force 20.0% pme mesh/force 1.010 Step Time 38210000 76420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42632e+03 2.42129e+04 1.79345e+04 1.68551e+02 3.52451e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57542e+04 -1.94311e+03 -2.60208e+05 6.37076e+02 -1.45493e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51060e+04 -9.03869e+04 1.36507e+06 2.94959e+02 3.46711e+02 Constr. rmsd 2.90445e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 38210999 vol min/aver 0.332! load imb.: force 10.0% pme mesh/force 1.097 Step Time 38211000 76422.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50260e+03 2.43932e+04 1.79273e+04 2.10099e+02 3.43163e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59056e+04 -1.64349e+03 -2.59905e+05 5.91266e+02 -1.44587e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54207e+04 -8.91661e+04 1.36521e+06 2.96644e+02 1.67022e+02 Constr. rmsd 2.88739e-06 DD step 38211999 vol min/aver 0.311 load imb.: force 11.7% pme mesh/force 1.099 Step Time 38212000 76424.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51658e+03 2.39373e+04 1.82515e+04 2.02341e+02 3.46643e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58777e+04 -2.04180e+03 -2.59742e+05 6.28323e+02 -1.44904e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60682e+04 -8.88358e+04 1.36509e+06 3.00109e+02 2.82944e+02 Constr. rmsd 3.20497e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38212999 vol min/aver 0.310! load imb.: force 12.4% pme mesh/force 1.107 Step Time 38213000 76426.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45639e+03 2.43262e+04 1.80712e+04 1.59272e+02 3.39734e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59421e+04 -2.28276e+03 -2.58845e+05 6.16303e+02 -1.44158e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49168e+04 -8.92416e+04 1.36501e+06 2.93946e+02 4.52416e+01 Constr. rmsd 3.06890e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38213999 vol min/aver 0.305! load imb.: force 9.5% pme mesh/force 1.116 Step Time 38214000 76428.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58121e+03 2.43794e+04 1.81055e+04 1.67947e+02 3.51430e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58191e+04 -2.07561e+03 -2.59445e+05 6.01471e+02 -1.44352e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47477e+04 -8.96042e+04 1.36521e+06 2.93041e+02 3.34014e+02 Constr. rmsd 3.05219e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38214999 vol min/aver 0.280! load imb.: force 11.9% pme mesh/force 1.099 Step Time 38215000 76430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30709e+03 2.46684e+04 1.80202e+04 2.13375e+02 3.45962e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58467e+04 -2.57647e+03 -2.59046e+05 6.20503e+02 -1.44486e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48981e+04 -8.95883e+04 1.36515e+06 2.93846e+02 9.96404e+01 Constr. rmsd 2.77371e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 38215999 vol min/aver 0.282! load imb.: force 9.9% pme mesh/force 1.099 Step Time 38216000 76432.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35876e+03 2.44853e+04 1.80336e+04 1.76127e+02 3.49456e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57625e+04 -2.64422e+03 -2.58654e+05 6.26767e+02 -1.44361e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53238e+04 -8.90371e+04 1.36516e+06 2.96125e+02 -1.13130e+02 Constr. rmsd 3.10889e-06 DD step 38216999 vol min/aver 0.291 load imb.: force 9.2% pme mesh/force 1.111 Step Time 38217000 76434.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56831e+03 2.41695e+04 1.80638e+04 1.75588e+02 3.51268e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59529e+04 -2.34951e+03 -2.59018e+05 6.32642e+02 -1.44293e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49122e+04 -8.93804e+04 1.36518e+06 2.93922e+02 1.05099e+02 Constr. rmsd 2.99939e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38217999 vol min/aver 0.304! load imb.: force 10.7% pme mesh/force 1.125 Step Time 38218000 76436.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39204e+03 2.45197e+04 1.82198e+04 2.11037e+02 3.45161e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60475e+04 -1.48691e+03 -2.59384e+05 6.31415e+02 -1.43397e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45203e+04 -8.88772e+04 1.36521e+06 2.91824e+02 2.57576e+02 Constr. rmsd 2.95096e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38218999 vol min/aver 0.284! load imb.: force 10.9% pme mesh/force 1.129 Step Time 38219000 76438.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44843e+03 2.42278e+04 1.83396e+04 2.24079e+02 3.41508e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60099e+04 -1.83576e+03 -2.59739e+05 6.33883e+02 -1.44276e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56872e+04 -8.85886e+04 1.36531e+06 2.98070e+02 -3.13479e+00 Constr. rmsd 3.11108e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38219999 vol min/aver 0.285! load imb.: force 10.7% pme mesh/force 1.131 Step Time 38220000 76440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54662e+03 2.41888e+04 1.82150e+04 1.92313e+02 3.42604e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59924e+04 -2.32990e+03 -2.58829e+05 6.08235e+02 -1.43989e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47184e+04 -8.92711e+04 1.36529e+06 2.92884e+02 -1.86264e+02 Constr. rmsd 2.78078e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38220999 vol min/aver 0.284! load imb.: force 9.3% pme mesh/force 1.128 Step Time 38221000 76442.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44045e+03 2.44306e+04 1.82615e+04 1.80746e+02 3.47449e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61900e+04 -1.94678e+03 -2.59269e+05 6.54391e+02 -1.43584e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48448e+04 -8.87388e+04 1.36525e+06 2.93561e+02 1.18263e+02 Constr. rmsd 3.06875e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38221999 vol min/aver 0.299! load imb.: force 9.2% pme mesh/force 1.103 Step Time 38222000 76444.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42520e+03 2.44108e+04 1.82437e+04 1.72900e+02 3.59260e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61846e+04 -3.27627e+03 -2.58144e+05 6.32839e+02 -1.43758e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48782e+04 -8.88794e+04 1.36534e+06 2.93740e+02 -2.43586e+02 Constr. rmsd 3.04630e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38222999 vol min/aver 0.302! load imb.: force 9.5% pme mesh/force 1.098 Step Time 38223000 76446.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53465e+03 2.48193e+04 1.81442e+04 1.63902e+02 3.46457e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60510e+04 -2.11126e+03 -2.58650e+05 5.82952e+02 -1.43000e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56750e+04 -8.73253e+04 1.36544e+06 2.98004e+02 4.88963e-01 Constr. rmsd 3.13090e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38223999 vol min/aver 0.290! load imb.: force 12.8% pme mesh/force 1.051 Step Time 38224000 76448.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41391e+03 2.40094e+04 1.82235e+04 1.74567e+02 3.47247e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58375e+04 -2.84286e+03 -2.58175e+05 6.19545e+02 -1.44266e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55837e+04 -8.86828e+04 1.36554e+06 2.97516e+02 -4.12310e+02 Constr. rmsd 2.99993e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38224999 vol min/aver 0.289! load imb.: force 11.1% pme mesh/force 1.108 Step Time 38225000 76450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49314e+03 2.40174e+04 1.82513e+04 2.01268e+02 3.51765e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62653e+04 -2.19585e+03 -2.59269e+05 5.64916e+02 -1.44154e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53131e+04 -8.88409e+04 1.36560e+06 2.96068e+02 2.20867e+02 Constr. rmsd 2.95345e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38225999 vol min/aver 0.279! load imb.: force 11.3% pme mesh/force 1.118 Step Time 38226000 76452.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45865e+03 2.41638e+04 1.82158e+04 1.82121e+02 3.60731e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61725e+04 -2.78154e+03 -2.58372e+05 6.05432e+02 -1.43748e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54684e+04 -8.82793e+04 1.36556e+06 2.96899e+02 1.36205e+02 Constr. rmsd 3.02649e-06 DD step 38226999 vol min/aver 0.281 load imb.: force 12.9% pme mesh/force 1.119 Step Time 38227000 76454.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50500e+03 2.40693e+04 1.81276e+04 1.82211e+02 3.60788e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63143e+04 -2.12390e+03 -2.59523e+05 5.95100e+02 -1.44246e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51804e+04 -8.90652e+04 1.36559e+06 2.95357e+02 1.56466e+01 Constr. rmsd 3.07444e-06 DD step 38227999 vol min/aver 0.298 load imb.: force 13.7% pme mesh/force 1.083 Step Time 38228000 76456.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56733e+03 2.43829e+04 1.80775e+04 1.93463e+02 3.46227e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59096e+04 -2.14868e+03 -2.59325e+05 5.82767e+02 -1.44297e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51996e+04 -8.90979e+04 1.36572e+06 2.95460e+02 1.45767e+01 Constr. rmsd 2.94136e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38228999 vol min/aver 0.309! load imb.: force 9.7% pme mesh/force 1.113 Step Time 38229000 76458.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54366e+03 2.42867e+04 1.81241e+04 2.00792e+02 3.45865e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59520e+04 -2.23473e+03 -2.58813e+05 5.85171e+02 -1.43897e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49686e+04 -8.89281e+04 1.36579e+06 2.94224e+02 3.88460e+02 Constr. rmsd 3.03452e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38229999 vol min/aver 0.303! load imb.: force 8.8% pme mesh/force 1.122 Step Time 38230000 76460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40338e+03 2.39350e+04 1.79960e+04 1.80760e+02 3.49232e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61733e+04 -2.49449e+03 -2.58904e+05 6.13436e+02 -1.44605e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50790e+04 -8.95257e+04 1.36573e+06 2.94814e+02 -1.95031e+02 Constr. rmsd 3.12706e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38230999 vol min/aver 0.305! load imb.: force 11.6% pme mesh/force 1.060 Step Time 38231000 76462.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45531e+03 2.38154e+04 1.80238e+04 1.71609e+02 3.50820e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60548e+04 -2.06489e+03 -2.59272e+05 5.66939e+02 -1.44741e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58595e+04 -8.88811e+04 1.36575e+06 2.98992e+02 3.51117e+02 Constr. rmsd 3.14553e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38231999 vol min/aver 0.323! load imb.: force 14.3% pme mesh/force 1.108 Step Time 38232000 76464.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40148e+03 2.41312e+04 1.79016e+04 1.91590e+02 3.54475e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61367e+04 -9.61737e+02 -2.60703e+05 5.78014e+02 -1.44779e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54525e+04 -8.93269e+04 1.36581e+06 2.96814e+02 6.15482e+02 Constr. rmsd 3.03970e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38232999 vol min/aver 0.310! load imb.: force 12.0% pme mesh/force 1.110 Step Time 38233000 76466.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54858e+03 2.40911e+04 1.80450e+04 1.72828e+02 3.47581e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63039e+04 -2.07361e+03 -2.59803e+05 5.94469e+02 -1.44645e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48745e+04 -8.97705e+04 1.36602e+06 2.93720e+02 4.02511e+02 Constr. rmsd 3.07523e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38233999 vol min/aver 0.309! load imb.: force 10.1% pme mesh/force 1.092 Step Time 38234000 76468.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67827e+03 2.50029e+04 1.77657e+04 1.93792e+02 3.45213e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61829e+04 -3.60650e+03 -2.58114e+05 6.18906e+02 -1.43826e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47709e+04 -8.90551e+04 1.36600e+06 2.93165e+02 -5.21297e+02 Constr. rmsd 3.03944e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38234999 vol min/aver 0.308! load imb.: force 12.3% pme mesh/force 1.094 Step Time 38235000 76470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57918e+03 2.45467e+04 1.79781e+04 1.52902e+02 3.37727e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59971e+04 -3.28832e+03 -2.58378e+05 6.35441e+02 -1.44399e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54089e+04 -8.89902e+04 1.36589e+06 2.96580e+02 -4.05182e+02 Constr. rmsd 2.99704e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38235999 vol min/aver 0.332! load imb.: force 11.2% pme mesh/force 1.111 Step Time 38236000 76472.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56457e+03 2.46187e+04 1.79744e+04 2.11571e+02 3.29830e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58547e+04 -2.79246e+03 -2.58762e+05 6.09888e+02 -1.44422e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45846e+04 -8.98374e+04 1.36590e+06 2.92168e+02 -4.12958e+02 Constr. rmsd 3.00873e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38236999 vol min/aver 0.332! load imb.: force 9.0% pme mesh/force 1.101 Step Time 38237000 76474.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46146e+03 2.46253e+04 1.82171e+04 1.81158e+02 3.53013e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60690e+04 -2.97233e+03 -2.57857e+05 5.66653e+02 -1.43179e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57917e+04 -8.73874e+04 1.36587e+06 2.98629e+02 2.36252e+01 Constr. rmsd 3.05302e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38237999 vol min/aver 0.336! load imb.: force 10.2% pme mesh/force 1.057 Step Time 38238000 76476.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46290e+03 2.41873e+04 1.83181e+04 2.31631e+02 3.52568e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59768e+04 -2.75274e+03 -2.58316e+05 5.78627e+02 -1.43788e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61701e+04 -8.76176e+04 1.36605e+06 3.00654e+02 6.70447e+01 Constr. rmsd 3.08856e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38238999 vol min/aver 0.333! load imb.: force 11.0% pme mesh/force 1.075 Step Time 38239000 76478.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47222e+03 2.42217e+04 1.81779e+04 1.52726e+02 3.53604e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59977e+04 -2.44180e+03 -2.58789e+05 5.67225e+02 -1.44105e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57622e+04 -8.83426e+04 1.36614e+06 2.98472e+02 6.44636e+01 Constr. rmsd 3.07037e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38239999 vol min/aver 0.345! load imb.: force 15.0% pme mesh/force 1.080 Step Time 38240000 76480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45570e+03 2.40901e+04 1.81461e+04 1.98167e+02 3.51447e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59697e+04 -2.34325e+03 -2.59298e+05 6.26528e+02 -1.44641e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56083e+04 -8.90324e+04 1.36621e+06 2.97648e+02 7.32525e+02 Constr. rmsd 3.00076e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38240999 vol min/aver 0.340! load imb.: force 11.9% pme mesh/force 1.108 Step Time 38241000 76482.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63118e+03 2.47945e+04 1.82627e+04 1.74206e+02 3.48249e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58845e+04 -2.29659e+03 -2.58883e+05 5.73012e+02 -1.43377e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55822e+04 -8.77945e+04 1.36631e+06 2.97508e+02 1.81958e+02 Constr. rmsd 2.95136e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38241999 vol min/aver 0.326! load imb.: force 10.9% pme mesh/force 1.103 Step Time 38242000 76484.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53260e+03 2.45000e+04 1.82639e+04 2.09003e+02 3.33992e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56468e+04 -2.95908e+03 -2.58559e+05 6.18767e+02 -1.44407e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52706e+04 -8.91368e+04 1.36643e+06 2.95840e+02 -5.35217e+02 Constr. rmsd 2.93479e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38242999 vol min/aver 0.332! load imb.: force 11.3% pme mesh/force 1.121 Step Time 38243000 76486.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30134e+03 2.42733e+04 1.78977e+04 1.62973e+02 3.44475e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59430e+04 -2.15998e+03 -2.59484e+05 6.24503e+02 -1.44997e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56390e+04 -8.93575e+04 1.36635e+06 2.97812e+02 2.84768e+02 Constr. rmsd 2.90860e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38243999 vol min/aver 0.320! load imb.: force 10.3% pme mesh/force 1.080 Step Time 38244000 76488.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57945e+03 2.42805e+04 1.79911e+04 1.81059e+02 3.50947e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58422e+04 -2.63337e+03 -2.58526e+05 5.89974e+02 -1.44185e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50511e+04 -8.91341e+04 1.36639e+06 2.94665e+02 -3.69291e+02 Constr. rmsd 3.07580e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38244999 vol min/aver 0.335! load imb.: force 11.8% pme mesh/force 1.057 Step Time 38245000 76490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58355e+03 2.43850e+04 1.77335e+04 1.93139e+02 3.43098e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60638e+04 -2.27243e+03 -2.59358e+05 5.97660e+02 -1.44643e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56440e+04 -8.89991e+04 1.36647e+06 2.97839e+02 5.44679e+01 Constr. rmsd 2.91203e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38245999 vol min/aver 0.336! load imb.: force 13.1% pme mesh/force 1.095 Step Time 38246000 76492.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41319e+03 2.40400e+04 1.80621e+04 1.97513e+02 3.45943e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61574e+04 -2.54322e+03 -2.60119e+05 6.33755e+02 -1.45699e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47190e+04 -9.09795e+04 1.36648e+06 2.92887e+02 1.20859e+02 Constr. rmsd 2.94123e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38246999 vol min/aver 0.351! load imb.: force 12.4% pme mesh/force 1.125 Step Time 38247000 76494.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42499e+03 2.40884e+04 1.79538e+04 1.52218e+02 3.36969e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60465e+04 -2.28407e+03 -2.59695e+05 6.34815e+02 -1.45309e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45497e+04 -9.07590e+04 1.36643e+06 2.91981e+02 -3.02453e+02 Constr. rmsd 2.96184e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 38247999 vol min/aver 0.350! load imb.: force 10.5% pme mesh/force 1.101 Step Time 38248000 76496.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34265e+03 2.43073e+04 1.79260e+04 1.69515e+02 3.49389e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61782e+04 -2.07211e+03 -2.60396e+05 6.12107e+02 -1.45439e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48462e+04 -9.05925e+04 1.36657e+06 2.93569e+02 -6.51943e+01 Constr. rmsd 2.94840e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38248999 vol min/aver 0.347! load imb.: force 8.1% pme mesh/force 1.085 Step Time 38249000 76498.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58149e+03 2.45153e+04 1.80980e+04 1.70291e+02 3.47157e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60124e+04 -2.75285e+03 -2.58919e+05 5.92808e+02 -1.44230e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51093e+04 -8.91203e+04 1.36666e+06 2.94977e+02 -1.63512e+02 Constr. rmsd 2.99417e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38249999 vol min/aver 0.326! load imb.: force 11.0% pme mesh/force 1.076 Step Time 38250000 76500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57457e+03 2.42677e+04 1.80613e+04 1.82451e+02 3.47210e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60510e+04 -2.80341e+03 -2.58636e+05 6.33751e+02 -1.44196e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59040e+04 -8.82923e+04 1.36668e+06 2.99230e+02 -2.30656e+02 Constr. rmsd 2.96475e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38250999 vol min/aver 0.332! load imb.: force 13.2% pme mesh/force 1.095 Step Time 38251000 76502.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54735e+03 2.40080e+04 1.80074e+04 1.78658e+02 3.48840e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59680e+04 -2.64699e+03 -2.59080e+05 6.23750e+02 -1.44905e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53477e+04 -8.95572e+04 1.36666e+06 2.96253e+02 -1.45202e+02 Constr. rmsd 3.03849e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38251999 vol min/aver 0.353! load imb.: force 8.6% pme mesh/force 1.092 Step Time 38252000 76504.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44319e+03 2.38263e+04 1.79218e+04 2.14010e+02 3.30686e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58320e+04 -2.21325e+03 -2.59836e+05 6.00763e+02 -1.45905e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43564e+04 -9.15483e+04 1.36660e+06 2.90947e+02 -2.25643e+02 Constr. rmsd 2.86618e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38252999 vol min/aver 0.340! load imb.: force 10.4% pme mesh/force 1.110 Step Time 38253000 76506.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25606e+03 2.40333e+04 1.81367e+04 2.15510e+02 3.60944e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58752e+04 -2.52714e+03 -2.60427e+05 5.92863e+02 -1.46236e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43676e+04 -9.18679e+04 1.36687e+06 2.91006e+02 5.70324e+01 Constr. rmsd 2.95060e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38253999 vol min/aver 0.336! load imb.: force 12.9% pme mesh/force 1.063 Step Time 38254000 76508.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37740e+03 2.39922e+04 1.80085e+04 1.92167e+02 3.41140e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58553e+04 -2.71942e+03 -2.59499e+05 6.50205e+02 -1.45731e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52041e+04 -9.05269e+04 1.36677e+06 2.95484e+02 -6.61165e+01 Constr. rmsd 3.05449e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38254999 vol min/aver 0.347! load imb.: force 13.0% pme mesh/force 1.112 Step Time 38255000 76510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44846e+03 2.41291e+04 1.81715e+04 1.77432e+02 3.53301e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59396e+04 -2.70917e+03 -2.59216e+05 6.05296e+02 -1.44921e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47055e+04 -9.02157e+04 1.36684e+06 2.92815e+02 -1.06658e+02 Constr. rmsd 2.89705e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38255999 vol min/aver 0.346! load imb.: force 9.9% pme mesh/force 1.079 Step Time 38256000 76512.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24220e+03 2.38864e+04 1.80653e+04 1.75673e+02 3.46902e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59202e+04 -2.51030e+03 -2.58911e+05 6.14368e+02 -1.45048e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52621e+04 -8.97858e+04 1.36673e+06 2.95794e+02 9.54943e+01 Constr. rmsd 3.00007e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38256999 vol min/aver 0.349! load imb.: force 17.8% pme mesh/force 1.024 Step Time 38257000 76514.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49316e+03 2.41748e+04 1.79515e+04 2.12587e+02 3.46699e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58461e+04 -2.42573e+03 -2.59269e+05 6.19377e+02 -1.44931e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49866e+04 -8.99440e+04 1.36674e+06 2.94320e+02 1.31172e+02 Constr. rmsd 3.02021e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38257999 vol min/aver 0.352! load imb.: force 6.9% pme mesh/force 1.081 Step Time 38258000 76516.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56112e+03 2.41221e+04 1.80111e+04 2.36942e+02 3.42297e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58240e+04 -2.69697e+03 -2.59289e+05 6.21646e+02 -1.45186e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51676e+04 -9.00186e+04 1.36679e+06 2.95289e+02 -4.09181e+02 Constr. rmsd 3.06918e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38258999 vol min/aver 0.350! load imb.: force 10.5% pme mesh/force 1.138 Step Time 38259000 76518.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56008e+03 2.39492e+04 1.80282e+04 2.09961e+02 3.52101e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60577e+04 -2.13871e+03 -2.59754e+05 5.80568e+02 -1.44986e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52764e+04 -8.97095e+04 1.36684e+06 2.95871e+02 -4.40133e+01 Constr. rmsd 3.04434e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38259999 vol min/aver 0.346! load imb.: force 8.7% pme mesh/force 1.063 Step Time 38260000 76520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54875e+03 2.44259e+04 1.80509e+04 1.86538e+02 3.49395e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62509e+04 -3.16718e+03 -2.58173e+05 6.34082e+02 -1.43749e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46750e+04 -8.90744e+04 1.36681e+06 2.92652e+02 -4.97516e+02 Constr. rmsd 3.10044e-06 DD step 38260999 vol min/aver 0.336 load imb.: force 11.1% pme mesh/force 1.096 Step Time 38261000 76522.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37455e+03 2.44941e+04 1.79369e+04 2.22441e+02 3.37671e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59199e+04 -2.83567e+03 -2.58627e+05 5.92938e+02 -1.44546e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51335e+04 -8.94120e+04 1.36685e+06 2.95106e+02 -5.26974e+02 Constr. rmsd 2.97634e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 38261999 vol min/aver 0.330! load imb.: force 12.1% pme mesh/force 1.068 Step Time 38262000 76524.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45393e+03 2.39746e+04 1.81223e+04 1.72314e+02 3.59620e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62370e+04 -1.87435e+03 -2.59352e+05 5.78975e+02 -1.44091e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51429e+04 -8.89484e+04 1.36701e+06 2.95156e+02 4.53943e+02 Constr. rmsd 3.07638e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38262999 vol min/aver 0.319! load imb.: force 11.8% pme mesh/force 1.081 Step Time 38263000 76526.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42796e+03 2.42631e+04 1.78109e+04 1.73581e+02 3.53837e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60323e+04 -2.62117e+03 -2.58645e+05 6.19822e+02 -1.44400e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55886e+04 -8.88110e+04 1.36691e+06 2.97542e+02 -2.47806e+02 Constr. rmsd 3.07494e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38263999 vol min/aver 0.354! load imb.: force 17.6% pme mesh/force 1.115 Step Time 38264000 76528.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44185e+03 2.39063e+04 1.79935e+04 1.58906e+02 3.59806e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62679e+04 -2.61578e+03 -2.59580e+05 5.87493e+02 -1.45241e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52989e+04 -8.99425e+04 1.36711e+06 2.95991e+02 4.06041e+02 Constr. rmsd 3.00800e-06 DD step 38264999 vol min/aver 0.338 load imb.: force 9.8% pme mesh/force 1.117 Step Time 38265000 76530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58979e+03 2.41620e+04 1.79630e+04 1.99168e+02 3.34103e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60246e+04 -2.12297e+03 -2.59856e+05 6.58200e+02 -1.45041e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47886e+04 -9.02528e+04 1.36715e+06 2.93260e+02 -3.09955e+02 Constr. rmsd 3.01420e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38265999 vol min/aver 0.344! load imb.: force 11.5% pme mesh/force 1.096 Step Time 38266000 76532.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47767e+03 2.36863e+04 1.81560e+04 1.76680e+02 3.42879e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62079e+04 -1.88544e+03 -2.59920e+05 6.04726e+02 -1.45067e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56114e+04 -8.94561e+04 1.36721e+06 2.97664e+02 -7.98588e+00 Constr. rmsd 3.11054e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38266999 vol min/aver 0.347! load imb.: force 9.2% pme mesh/force 1.092 Step Time 38267000 76534.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54440e+03 2.44097e+04 1.82433e+04 1.80493e+02 3.55024e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60224e+04 -2.18849e+03 -2.58571e+05 6.76969e+02 -1.43132e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51636e+04 -8.79682e+04 1.36714e+06 2.95267e+02 1.29197e+02 Constr. rmsd 2.99697e-06 DD step 38267999 vol min/aver 0.342 load imb.: force 8.3% pme mesh/force 1.103 Step Time 38268000 76536.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.12984e+03 2.39695e+04 1.81322e+04 2.26358e+02 3.53253e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62358e+04 -2.51496e+03 -2.59469e+05 6.19060e+02 -1.45139e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55495e+04 -8.95893e+04 1.36702e+06 2.97333e+02 -3.94260e+02 Constr. rmsd 2.88374e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38268999 vol min/aver 0.346! load imb.: force 10.2% pme mesh/force 1.072 Step Time 38269000 76538.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50997e+03 2.40449e+04 1.81247e+04 2.10569e+02 3.45227e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60746e+04 -2.31766e+03 -2.60246e+05 6.17931e+02 -1.45529e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53698e+04 -9.01594e+04 1.36711e+06 2.96371e+02 -2.95356e+02 Constr. rmsd 2.95714e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38269999 vol min/aver 0.344! load imb.: force 8.8% pme mesh/force 1.117 Step Time 38270000 76540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52590e+03 2.42625e+04 1.81051e+04 1.90159e+02 3.43300e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58877e+04 -2.39286e+03 -2.59101e+05 5.98726e+02 -1.44490e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51059e+04 -8.93845e+04 1.36712e+06 2.94958e+02 2.13585e+02 Constr. rmsd 2.98861e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38270999 vol min/aver 0.339! load imb.: force 11.6% pme mesh/force 1.124 Step Time 38271000 76542.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35603e+03 2.46958e+04 1.82785e+04 1.80619e+02 3.47603e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59672e+04 -1.73189e+03 -2.59839e+05 6.04015e+02 -1.44013e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52368e+04 -8.87760e+04 1.36724e+06 2.95659e+02 2.91339e+02 Constr. rmsd 3.05892e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38271999 vol min/aver 0.350! load imb.: force 9.2% pme mesh/force 1.088 Step Time 38272000 76544.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39671e+03 2.45898e+04 1.83330e+04 1.42622e+02 3.49887e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57407e+04 -2.37173e+03 -2.58881e+05 6.35703e+02 -1.43915e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53434e+04 -8.85716e+04 1.36720e+06 2.96230e+02 -1.78889e+02 Constr. rmsd 2.94672e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38272999 vol min/aver 0.325! load imb.: force 10.5% pme mesh/force 1.093 Step Time 38273000 76546.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34685e+03 2.41517e+04 1.81213e+04 2.04907e+02 3.49141e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60988e+04 -3.10624e+03 -2.58219e+05 6.25772e+02 -1.44285e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54998e+04 -8.87850e+04 1.36721e+06 2.97067e+02 -9.64610e+01 Constr. rmsd 3.15399e-06 Writing checkpoint, step 38273500 at Thu Mar 9 19:20:43 2023 DD load balancing is limited by minimum cell size in dimension Y DD step 38273999 vol min/aver 0.346! load imb.: force 9.6% pme mesh/force 1.135 Step Time 38274000 76548.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65580e+03 2.45032e+04 1.81424e+04 2.17044e+02 3.52643e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60804e+04 -3.14135e+03 -2.58026e+05 6.33016e+02 -1.43409e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58059e+04 -8.76033e+04 1.36733e+06 2.98705e+02 1.69936e+01 Constr. rmsd 3.09831e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38274999 vol min/aver 0.346! load imb.: force 12.1% pme mesh/force 1.061 Step Time 38275000 76550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47546e+03 2.44125e+04 1.81546e+04 2.29055e+02 3.43443e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61021e+04 -2.37004e+03 -2.58620e+05 6.65616e+02 -1.43517e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59926e+04 -8.75240e+04 1.36741e+06 2.99705e+02 -1.85644e+02 Constr. rmsd 3.05189e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 38275999 vol min/aver 0.338! load imb.: force 9.0% pme mesh/force 1.110 Step Time 38276000 76552.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62129e+03 2.39982e+04 1.78987e+04 1.86780e+02 3.48534e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60382e+04 -2.29368e+03 -2.58543e+05 5.95032e+02 -1.44014e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49991e+04 -8.90145e+04 1.36745e+06 2.94387e+02 -1.10624e+02 Constr. rmsd 2.98708e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 38276999 vol min/aver 0.342! load imb.: force 9.6% pme mesh/force 1.085 Step Time 38277000 76554.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28119e+03 2.42613e+04 1.79358e+04 2.05054e+02 3.46483e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62137e+04 -2.90237e+03 -2.58387e+05 5.79018e+02 -1.44349e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47313e+04 -8.96173e+04 1.36752e+06 2.92953e+02 -3.87529e+02 Constr. rmsd 2.85553e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38277999 vol min/aver 0.332! load imb.: force 10.5% pme mesh/force 1.086 Step Time 38278000 76556.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34656e+03 2.42326e+04 1.79117e+04 1.56737e+02 3.45511e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62032e+04 -2.89774e+03 -2.59006e+05 6.05163e+02 -1.44993e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44625e+04 -9.05306e+04 1.36771e+06 2.91515e+02 -3.79335e+02 Constr. rmsd 2.98779e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 38278999 vol min/aver 0.355! load imb.: force 9.8% pme mesh/force 1.100 Step Time 38279000 76558.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46561e+03 2.45707e+04 1.79627e+04 2.21708e+02 3.31771e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61816e+04 -2.94867e+03 -2.58275e+05 6.14130e+02 -1.43889e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56875e+04 -8.82018e+04 1.36772e+06 2.98072e+02 -4.67656e+02 Constr. rmsd 2.96745e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38279999 vol min/aver 0.335! load imb.: force 10.0% pme mesh/force 1.092 Step Time 38280000 76560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57197e+03 2.42926e+04 1.79725e+04 2.08268e+02 3.42651e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63126e+04 -2.84987e+03 -2.59084e+05 6.04705e+02 -1.44545e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50963e+04 -8.94485e+04 1.36773e+06 2.94907e+02 -6.75946e+01 Constr. rmsd 3.06170e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38280999 vol min/aver 0.349! load imb.: force 9.2% pme mesh/force 1.093 Step Time 38281000 76562.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44636e+03 2.44557e+04 1.80511e+04 1.93932e+02 3.36591e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60285e+04 -2.30495e+03 -2.59299e+05 5.77849e+02 -1.44485e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52366e+04 -8.92484e+04 1.36779e+06 2.95658e+02 -8.65945e+01 Constr. rmsd 2.99332e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38281999 vol min/aver 0.354! load imb.: force 11.3% pme mesh/force 1.104 Step Time 38282000 76564.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44508e+03 2.41968e+04 1.80555e+04 2.03867e+02 3.45427e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61136e+04 -2.11292e+03 -2.59675e+05 5.97924e+02 -1.44720e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49612e+04 -8.97593e+04 1.36783e+06 2.94184e+02 1.86887e+01 Constr. rmsd 3.22619e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38282999 vol min/aver 0.342! load imb.: force 10.5% pme mesh/force 1.091 Step Time 38283000 76566.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54833e+03 2.41655e+04 1.80203e+04 2.35106e+02 3.42484e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60314e+04 -2.56651e+03 -2.59687e+05 6.17526e+02 -1.45210e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55452e+04 -8.96653e+04 1.36798e+06 2.97310e+02 -2.74378e+02 Constr. rmsd 2.88289e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38283999 vol min/aver 0.339! load imb.: force 11.1% pme mesh/force 1.102 Step Time 38284000 76568.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47424e+03 2.41532e+04 1.80045e+04 1.65311e+02 3.48475e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59665e+04 -2.56846e+03 -2.59525e+05 6.18911e+02 -1.45226e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54086e+04 -8.98177e+04 1.36799e+06 2.96579e+02 -5.12403e+01 Constr. rmsd 3.02962e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38284999 vol min/aver 0.325! load imb.: force 10.1% pme mesh/force 1.084 Step Time 38285000 76570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48821e+03 2.40532e+04 1.80461e+04 1.84551e+02 3.58905e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61188e+04 -1.98845e+03 -2.60507e+05 5.92299e+02 -1.45424e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52583e+04 -9.01653e+04 1.36802e+06 2.95774e+02 1.31692e+02 Constr. rmsd 2.93530e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38285999 vol min/aver 0.340! load imb.: force 15.2% pme mesh/force 1.042 Step Time 38286000 76572.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36171e+03 2.41618e+04 1.81372e+04 1.80467e+02 3.49941e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61435e+04 -1.57317e+03 -2.60311e+05 6.22399e+02 -1.44778e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50205e+04 -8.97574e+04 1.36799e+06 2.94501e+02 3.19848e+02 Constr. rmsd 2.96800e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38286999 vol min/aver 0.355! load imb.: force 9.8% pme mesh/force 1.063 Step Time 38287000 76574.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63773e+03 2.39425e+04 1.79202e+04 1.59507e+02 3.40105e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61972e+04 -2.34557e+03 -2.59279e+05 5.99556e+02 -1.44767e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53140e+04 -8.94528e+04 1.36785e+06 2.96072e+02 -3.67474e+02 Constr. rmsd 3.02117e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38287999 vol min/aver 0.327! load imb.: force 9.7% pme mesh/force 1.058 Step Time 38288000 76576.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45760e+03 2.43816e+04 1.79609e+04 1.54594e+02 3.44813e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60744e+04 -2.87999e+03 -2.58094e+05 6.11650e+02 -1.43885e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51412e+04 -8.87439e+04 1.36787e+06 2.95147e+02 -4.19791e+02 Constr. rmsd 3.10828e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38288999 vol min/aver 0.341! load imb.: force 11.7% pme mesh/force 1.094 Step Time 38289000 76578.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68118e+03 2.43992e+04 1.81079e+04 1.57480e+02 3.41609e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64571e+04 -2.74503e+03 -2.58699e+05 6.15821e+02 -1.43609e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62514e+04 -8.73575e+04 1.36786e+06 3.01090e+02 -2.40231e+02 Constr. rmsd 3.15883e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 38289999 vol min/aver 0.327! load imb.: force 11.8% pme mesh/force 1.059 Step Time 38290000 76580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61311e+03 2.44882e+04 1.78706e+04 2.02078e+02 3.42725e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63714e+04 -2.82492e+03 -2.58462e+05 5.83693e+02 -1.43730e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60410e+04 -8.76890e+04 1.36798e+06 2.99964e+02 -2.61615e+02 Constr. rmsd 3.07504e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38290999 vol min/aver 0.349! load imb.: force 10.5% pme mesh/force 1.095 Step Time 38291000 76582.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54754e+03 2.46041e+04 1.81387e+04 2.10581e+02 3.52958e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63181e+04 -2.72453e+03 -2.58270e+05 5.90285e+02 -1.43056e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55378e+04 -8.75178e+04 1.36807e+06 2.97270e+02 -1.83239e+02 Constr. rmsd 3.04895e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38291999 vol min/aver 0.361! load imb.: force 11.4% pme mesh/force 1.065 Step Time 38292000 76584.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70464e+03 2.41674e+04 1.80375e+04 1.73151e+02 3.38725e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62729e+04 -1.96180e+03 -2.59946e+05 5.83512e+02 -1.44582e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53377e+04 -8.92439e+04 1.36833e+06 2.96199e+02 8.28477e+01 Constr. rmsd 3.10515e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38292999 vol min/aver 0.370! load imb.: force 10.4% pme mesh/force 1.092 Step Time 38293000 76586.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65379e+03 2.38492e+04 1.79701e+04 1.62243e+02 3.36706e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61663e+04 -2.27107e+03 -2.59176e+05 6.01200e+02 -1.44677e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48937e+04 -8.97832e+04 1.36828e+06 2.93823e+02 -1.94753e+02 Constr. rmsd 3.03308e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38293999 vol min/aver 0.327! load imb.: force 8.6% pme mesh/force 1.105 Step Time 38294000 76588.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31871e+03 2.48487e+04 1.78867e+04 1.90990e+02 3.41573e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63603e+04 -2.21662e+03 -2.59481e+05 5.99737e+02 -1.44077e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56910e+04 -8.83859e+04 1.36843e+06 2.98090e+02 3.98508e+02 Constr. rmsd 3.08785e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38294999 vol min/aver 0.344! load imb.: force 8.2% pme mesh/force 1.071 Step Time 38295000 76590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57183e+03 2.43744e+04 1.79396e+04 1.88334e+02 3.40834e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61339e+04 -2.31712e+03 -2.59046e+05 6.43176e+02 -1.44104e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52212e+04 -8.88828e+04 1.36843e+06 2.95576e+02 -2.82086e+02 Constr. rmsd 2.99794e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38295999 vol min/aver 0.364! load imb.: force 9.0% pme mesh/force 1.089 Step Time 38296000 76592.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55366e+03 2.40475e+04 1.77854e+04 2.15456e+02 3.43335e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63552e+04 -2.31772e+03 -2.59512e+05 5.88485e+02 -1.44850e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54055e+04 -8.94450e+04 1.36847e+06 2.96562e+02 4.12092e+02 Constr. rmsd 2.98079e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38296999 vol min/aver 0.338! load imb.: force 11.1% pme mesh/force 1.071 Step Time 38297000 76594.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61135e+03 2.45867e+04 1.79196e+04 2.28546e+02 3.36892e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64906e+04 -2.63664e+03 -2.59072e+05 6.06061e+02 -1.43897e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52485e+04 -8.86487e+04 1.36846e+06 2.95722e+02 4.42629e+01 Constr. rmsd 3.04244e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38297999 vol min/aver 0.340! load imb.: force 11.7% pme mesh/force 1.105 Step Time 38298000 76596.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37553e+03 2.39082e+04 1.78718e+04 1.49456e+02 3.33740e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64760e+04 -1.54198e+03 -2.60394e+05 6.13469e+02 -1.45204e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53178e+04 -8.98866e+04 1.36836e+06 2.96093e+02 8.48169e+00 Constr. rmsd 2.92121e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38298999 vol min/aver 0.349! load imb.: force 10.5% pme mesh/force 1.105 Step Time 38299000 76598.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46008e+03 2.42393e+04 1.79780e+04 1.71405e+02 3.37542e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65942e+04 -2.65705e+03 -2.59323e+05 6.02994e+02 -1.44559e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56570e+04 -8.89015e+04 1.36842e+06 2.97908e+02 1.44872e+02 Constr. rmsd 2.96670e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38299999 vol min/aver 0.348! load imb.: force 8.1% pme mesh/force 1.139 Step Time 38300000 76600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61783e+03 2.50920e+04 1.79685e+04 1.95611e+02 3.46455e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65870e+04 -3.44125e+03 -2.57574e+05 6.18651e+02 -1.42471e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58746e+04 -8.65963e+04 1.36844e+06 2.99073e+02 -8.67664e+01 Constr. rmsd 3.02845e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38300999 vol min/aver 0.349! load imb.: force 10.4% pme mesh/force 1.106 Step Time 38301000 76602.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58509e+03 2.43263e+04 1.80244e+04 1.66956e+02 3.47162e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63466e+04 -3.50404e+03 -2.57210e+05 6.54914e+02 -1.43138e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57448e+04 -8.73936e+04 1.36844e+06 2.98378e+02 -6.62004e+01 Constr. rmsd 3.07508e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38301999 vol min/aver 0.342! load imb.: force 10.8% pme mesh/force 1.127 Step Time 38302000 76604.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36166e+03 2.47925e+04 1.80271e+04 2.14990e+02 3.43433e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62811e+04 -2.37278e+03 -2.58606e+05 6.21396e+02 -1.43245e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55544e+04 -8.76910e+04 1.36859e+06 2.97359e+02 4.52725e+01 Constr. rmsd 3.12522e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38302999 vol min/aver 0.345! load imb.: force 10.3% pme mesh/force 1.052 Step Time 38303000 76606.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65763e+03 2.45538e+04 1.79915e+04 1.89453e+02 3.41168e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63335e+04 -2.34417e+03 -2.59083e+05 6.45505e+02 -1.43644e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55101e+04 -8.81338e+04 1.36868e+06 2.97122e+02 1.10917e+01 Constr. rmsd 3.05721e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38303999 vol min/aver 0.340! load imb.: force 10.0% pme mesh/force 1.061 Step Time 38304000 76608.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47837e+03 2.40547e+04 1.80761e+04 1.76612e+02 3.42136e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62180e+04 -2.54705e+03 -2.59702e+05 6.62886e+02 -1.45161e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54787e+04 -8.96826e+04 1.36874e+06 2.96954e+02 -1.23552e+02 Constr. rmsd 3.10165e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38304999 vol min/aver 0.344! load imb.: force 12.9% pme mesh/force 1.061 Step Time 38305000 76610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35821e+03 2.43210e+04 1.78881e+04 2.13351e+02 3.42696e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63803e+04 -2.60846e+03 -2.59380e+05 6.53353e+02 -1.44747e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47458e+04 -9.00011e+04 1.36871e+06 2.93031e+02 3.09949e+02 Constr. rmsd 2.99237e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38305999 vol min/aver 0.360! load imb.: force 11.3% pme mesh/force 1.052 Step Time 38306000 76612.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53531e+03 2.41315e+04 1.78757e+04 1.94813e+02 3.49412e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62131e+04 -2.43890e+03 -2.59534e+05 5.98978e+02 -1.44929e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50070e+04 -8.99222e+04 1.36869e+06 2.94429e+02 5.63054e+01 Constr. rmsd 3.09480e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38306999 vol min/aver 0.349! load imb.: force 12.0% pme mesh/force 1.081 Step Time 38307000 76614.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29110e+03 2.42392e+04 1.79698e+04 1.73709e+02 3.50127e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63595e+04 -2.63688e+03 -2.58689e+05 6.12161e+02 -1.44179e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51579e+04 -8.90210e+04 1.36847e+06 2.95237e+02 -2.86431e+02 Constr. rmsd 3.00444e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38307999 vol min/aver 0.354! load imb.: force 10.3% pme mesh/force 1.137 Step Time 38308000 76616.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34154e+03 2.45620e+04 1.80317e+04 1.87886e+02 3.38675e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62193e+04 -2.68918e+03 -2.57859e+05 5.98748e+02 -1.43221e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49787e+04 -8.82421e+04 1.36855e+06 2.94278e+02 -3.54987e+02 Constr. rmsd 3.06202e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38308999 vol min/aver 0.339! load imb.: force 10.6% pme mesh/force 1.073 Step Time 38309000 76618.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54123e+03 2.37964e+04 1.78852e+04 2.11877e+02 3.51959e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64515e+04 -2.44357e+03 -2.59349e+05 6.00146e+02 -1.44787e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60326e+04 -8.87544e+04 1.36877e+06 2.99919e+02 1.40262e+02 Constr. rmsd 2.99584e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38309999 vol min/aver 0.334! load imb.: force 9.7% pme mesh/force 1.089 Step Time 38310000 76620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46383e+03 2.45946e+04 1.78929e+04 2.04973e+02 3.39076e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60805e+04 -2.76202e+03 -2.58199e+05 5.51299e+02 -1.43782e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53859e+04 -8.83963e+04 1.36890e+06 2.96457e+02 -1.80499e+02 Constr. rmsd 3.06722e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38310999 vol min/aver 0.336! load imb.: force 7.7% pme mesh/force 1.088 Step Time 38311000 76622.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64047e+03 2.43683e+04 1.77003e+04 1.85142e+02 3.30504e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62173e+04 -2.34468e+03 -2.59234e+05 6.40624e+02 -1.44522e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54377e+04 -8.90839e+04 1.36890e+06 2.96734e+02 -1.13877e+02 Constr. rmsd 3.04900e-06 DD step 38311999 vol min/aver 0.318 load imb.: force 10.1% pme mesh/force 1.087 Step Time 38312000 76624.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68525e+03 2.41263e+04 1.79518e+04 1.83380e+02 3.40898e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59923e+04 -2.81886e+03 -2.59205e+05 6.14143e+02 -1.45062e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52534e+04 -8.98083e+04 1.36906e+06 2.95748e+02 -2.95844e+02 Constr. rmsd 2.98358e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38312999 vol min/aver 0.336! load imb.: force 14.6% pme mesh/force 1.072 Step Time 38313000 76626.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46309e+03 2.42014e+04 1.79395e+04 1.62179e+02 3.41919e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63535e+04 -1.93822e+03 -2.60232e+05 6.30587e+02 -1.45001e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54365e+04 -8.95642e+04 1.36895e+06 2.96728e+02 -2.73327e+02 Constr. rmsd 3.01785e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38313999 vol min/aver 0.315! load imb.: force 11.1% pme mesh/force 1.075 Step Time 38314000 76628.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64545e+03 2.43327e+04 1.78950e+04 1.96335e+02 3.51002e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63165e+04 -2.34425e+03 -2.59542e+05 6.37810e+02 -1.44352e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49022e+04 -8.94499e+04 1.36895e+06 2.93868e+02 -1.07042e+02 Constr. rmsd 2.95292e-06 DD step 38314999 vol min/aver 0.332 load imb.: force 8.1% pme mesh/force 1.113 Step Time 38315000 76630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33708e+03 2.45066e+04 1.78841e+04 1.98636e+02 3.34346e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61085e+04 -4.08377e+03 -2.57327e+05 6.02009e+02 -1.44431e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49141e+04 -8.95165e+04 1.36902e+06 2.93932e+02 -7.87967e+02 Constr. rmsd 3.01627e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38315999 vol min/aver 0.331! load imb.: force 13.0% pme mesh/force 1.093 Step Time 38316000 76632.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56952e+03 2.46921e+04 1.79471e+04 1.82205e+02 3.37253e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61623e+04 -2.28210e+03 -2.59567e+05 6.10764e+02 -1.44312e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55801e+04 -8.87321e+04 1.36903e+06 2.97497e+02 -3.07535e+02 Constr. rmsd 3.09469e-06 DD step 38316999 vol min/aver 0.342 load imb.: force 9.1% pme mesh/force 1.087 Step Time 38317000 76634.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42235e+03 2.45360e+04 1.79465e+04 1.98928e+02 3.42150e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63080e+04 -2.78112e+03 -2.58938e+05 6.06203e+02 -1.44279e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61346e+04 -8.81447e+04 1.36920e+06 3.00465e+02 1.36367e+02 Constr. rmsd 2.98859e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38317999 vol min/aver 0.346! load imb.: force 9.8% pme mesh/force 1.108 Step Time 38318000 76636.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55947e+03 2.42639e+04 1.78338e+04 1.81457e+02 3.42178e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61802e+04 -2.06488e+03 -2.58806e+05 6.08431e+02 -1.43822e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57585e+04 -8.80634e+04 1.36908e+06 2.98451e+02 -1.39953e+02 Constr. rmsd 3.02501e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38318999 vol min/aver 0.355! load imb.: force 11.7% pme mesh/force 1.081 Step Time 38319000 76638.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51364e+03 2.43461e+04 1.79396e+04 2.47267e+02 3.45479e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61234e+04 -2.81915e+03 -2.58347e+05 5.92332e+02 -1.43949e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59295e+04 -8.80192e+04 1.36928e+06 2.99367e+02 -4.05900e+02 Constr. rmsd 3.15393e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38319999 vol min/aver 0.354! load imb.: force 7.9% pme mesh/force 1.135 Step Time 38320000 76640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45880e+03 2.42864e+04 1.79034e+04 1.68239e+02 3.45438e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58709e+04 -3.06908e+03 -2.58213e+05 5.93879e+02 -1.44546e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48235e+04 -8.97222e+04 1.36938e+06 2.93447e+02 -3.00268e+02 Constr. rmsd 2.97719e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38320999 vol min/aver 0.349! load imb.: force 9.7% pme mesh/force 1.091 Step Time 38321000 76642.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48152e+03 2.39298e+04 1.78562e+04 1.60916e+02 3.49558e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59250e+04 -2.76369e+03 -2.58332e+05 6.36946e+02 -1.44610e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55440e+04 -8.90660e+04 1.36925e+06 2.97303e+02 -9.33136e+01 Constr. rmsd 3.09984e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38321999 vol min/aver 0.349! load imb.: force 11.3% pme mesh/force 1.125 Step Time 38322000 76644.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49016e+03 2.40002e+04 1.78246e+04 1.85864e+02 3.38120e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58768e+04 -1.65216e+03 -2.60035e+05 6.31120e+02 -1.45297e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61714e+04 -8.91257e+04 1.36922e+06 3.00662e+02 4.42392e+01 Constr. rmsd 2.99913e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38322999 vol min/aver 0.332! load imb.: force 9.5% pme mesh/force 1.115 Step Time 38323000 76646.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53888e+03 2.37988e+04 1.81074e+04 2.03376e+02 3.35118e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60433e+04 -1.92946e+03 -2.59975e+05 5.85481e+02 -1.45276e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48325e+04 -9.04435e+04 1.36942e+06 2.93495e+02 1.30530e+02 Constr. rmsd 2.91942e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38323999 vol min/aver 0.345! load imb.: force 9.8% pme mesh/force 1.094 Step Time 38324000 76648.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47002e+03 2.41906e+04 1.78540e+04 1.97669e+02 3.43250e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61279e+04 -2.60816e+03 -2.59126e+05 5.98865e+02 -1.44862e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42082e+04 -9.06543e+04 1.36941e+06 2.90154e+02 -1.85906e+02 Constr. rmsd 2.95720e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38324999 vol min/aver 0.349! load imb.: force 12.3% pme mesh/force 1.108 Step Time 38325000 76650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35286e+03 2.42842e+04 1.79132e+04 1.33223e+02 3.42105e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60426e+04 -2.51904e+03 -2.59646e+05 6.16900e+02 -1.45401e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46635e+04 -9.07377e+04 1.36961e+06 2.92591e+02 1.95963e+02 Constr. rmsd 2.96422e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38325999 vol min/aver 0.339! load imb.: force 10.8% pme mesh/force 1.101 Step Time 38326000 76652.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59818e+03 2.41912e+04 1.78040e+04 1.89089e+02 3.52597e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63557e+04 -1.57206e+03 -2.59965e+05 5.91022e+02 -1.44282e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56705e+04 -8.86118e+04 1.36956e+06 2.97980e+02 9.55501e+02 Constr. rmsd 3.03666e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38326999 vol min/aver 0.347! load imb.: force 9.8% pme mesh/force 1.102 Step Time 38327000 76654.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39343e+03 2.47304e+04 1.77878e+04 1.65821e+02 3.48968e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60945e+04 -1.84961e+03 -2.59651e+05 6.10191e+02 -1.44229e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48334e+04 -8.93955e+04 1.36951e+06 2.93500e+02 2.92203e+02 Constr. rmsd 3.01473e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38327999 vol min/aver 0.344! load imb.: force 10.7% pme mesh/force 1.118 Step Time 38328000 76656.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47434e+03 2.44069e+04 1.76906e+04 1.68261e+02 3.48985e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61490e+04 -2.87436e+03 -2.58667e+05 6.29954e+02 -1.44533e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53251e+04 -8.92075e+04 1.36947e+06 2.96132e+02 -3.74638e+01 Constr. rmsd 2.97824e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38328999 vol min/aver 0.336! load imb.: force 11.4% pme mesh/force 1.085 Step Time 38329000 76658.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44984e+03 2.40459e+04 1.78011e+04 1.53236e+02 3.47895e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62011e+04 -2.44004e+03 -2.59292e+05 5.69495e+02 -1.45032e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51952e+04 -8.98368e+04 1.36952e+06 2.95436e+02 1.07177e+02 Constr. rmsd 3.04754e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38329999 vol min/aver 0.321! load imb.: force 13.3% pme mesh/force 1.035 Step Time 38330000 76660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48388e+03 2.43601e+04 1.81064e+04 1.79165e+02 3.36746e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58664e+04 -3.03468e+03 -2.59157e+05 6.17268e+02 -1.45211e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50105e+04 -9.02005e+04 1.36958e+06 2.94448e+02 -3.33209e+02 Constr. rmsd 3.01814e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38330999 vol min/aver 0.343! load imb.: force 9.4% pme mesh/force 1.106 Step Time 38331000 76662.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51787e+03 2.41143e+04 1.79753e+04 2.54874e+02 3.40322e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60932e+04 -2.38945e+03 -2.59737e+05 6.09320e+02 -1.45159e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52250e+04 -8.99337e+04 1.36972e+06 2.95596e+02 -2.11670e+02 Constr. rmsd 3.15003e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38331999 vol min/aver 0.344! load imb.: force 10.6% pme mesh/force 1.106 Step Time 38332000 76664.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59479e+03 2.41354e+04 1.79738e+04 1.72920e+02 3.59124e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62007e+04 -2.22313e+03 -2.59419e+05 5.66344e+02 -1.44407e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51096e+04 -8.92974e+04 1.36970e+06 2.94978e+02 1.81901e+02 Constr. rmsd 2.99255e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38332999 vol min/aver 0.333! load imb.: force 7.8% pme mesh/force 1.144 Step Time 38333000 76666.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38187e+03 2.43569e+04 1.78966e+04 2.44047e+02 3.43581e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61715e+04 -2.79632e+03 -2.58583e+05 5.59264e+02 -1.44333e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52105e+04 -8.91229e+04 1.36972e+06 2.95518e+02 -2.98572e+02 Constr. rmsd 2.91856e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38333999 vol min/aver 0.340! load imb.: force 15.5% pme mesh/force 1.058 Step Time 38334000 76668.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31518e+03 2.44823e+04 1.79326e+04 1.93071e+02 3.40874e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59764e+04 -2.33452e+03 -2.59585e+05 6.19735e+02 -1.44991e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53146e+04 -8.96766e+04 1.36987e+06 2.96076e+02 3.47967e+02 Constr. rmsd 2.92719e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38334999 vol min/aver 0.339! load imb.: force 9.6% pme mesh/force 1.089 Step Time 38335000 76670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57081e+03 2.38681e+04 1.79337e+04 1.81842e+02 3.36532e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61189e+04 -2.06126e+03 -2.59901e+05 6.50362e+02 -1.45273e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43962e+04 -9.08770e+04 1.36994e+06 2.91160e+02 -1.11811e+02 Constr. rmsd 3.01577e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38335999 vol min/aver 0.343! load imb.: force 12.5% pme mesh/force 1.069 Step Time 38336000 76672.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48379e+03 2.43772e+04 1.79295e+04 1.94630e+02 3.47409e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62810e+04 -2.46528e+03 -2.59407e+05 6.38602e+02 -1.44493e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56562e+04 -8.88370e+04 1.36990e+06 2.97904e+02 5.92368e+01 Constr. rmsd 3.04681e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38336999 vol min/aver 0.355! load imb.: force 12.4% pme mesh/force 1.082 Step Time 38337000 76674.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63316e+03 2.42914e+04 1.80188e+04 1.87443e+02 3.49720e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63661e+04 -2.16940e+03 -2.59416e+05 6.33701e+02 -1.43958e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50502e+04 -8.89078e+04 1.36987e+06 2.94660e+02 1.82957e+02 Constr. rmsd 3.05519e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38337999 vol min/aver 0.346! load imb.: force 10.7% pme mesh/force 1.116 Step Time 38338000 76676.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.20814e+03 2.44363e+04 1.78716e+04 1.66180e+02 3.48925e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61984e+04 -2.42159e+03 -2.59956e+05 6.27553e+02 -1.45381e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48751e+04 -9.05055e+04 1.36996e+06 2.93723e+02 1.66315e+02 Constr. rmsd 2.92144e-06 DD step 38338999 vol min/aver 0.345 load imb.: force 9.9% pme mesh/force 1.082 Step Time 38339000 76678.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35015e+03 2.39730e+04 1.80621e+04 1.85918e+02 3.40997e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61613e+04 -2.56888e+03 -2.59548e+05 6.24246e+02 -1.45350e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56522e+04 -8.96980e+04 1.37001e+06 2.97883e+02 -3.90936e+02 Constr. rmsd 3.07495e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38339999 vol min/aver 0.321! load imb.: force 10.8% pme mesh/force 1.138 Step Time 38340000 76680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27043e+03 2.37462e+04 1.78692e+04 1.71522e+02 3.51453e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59627e+04 -2.40027e+03 -2.59691e+05 5.82779e+02 -1.45974e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50385e+04 -9.09358e+04 1.37015e+06 2.94598e+02 6.14748e+00 Constr. rmsd 2.97667e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38340999 vol min/aver 0.307! load imb.: force 10.4% pme mesh/force 1.123 Step Time 38341000 76682.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.74017e+03 2.41419e+04 1.77755e+04 2.26103e+02 3.40130e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60938e+04 -2.74015e+03 -2.59149e+05 5.86768e+02 -1.44924e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51762e+04 -8.97477e+04 1.37019e+06 2.95335e+02 -2.48693e+02 Constr. rmsd 2.93068e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38341999 vol min/aver 0.309! load imb.: force 8.9% pme mesh/force 1.096 Step Time 38342000 76684.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43162e+03 2.42997e+04 1.79673e+04 1.65173e+02 3.47973e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60427e+04 -2.09999e+03 -2.59541e+05 6.06752e+02 -1.44648e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45519e+04 -9.00966e+04 1.37014e+06 2.91993e+02 5.93427e+02 Constr. rmsd 2.95863e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38342999 vol min/aver 0.307! load imb.: force 11.3% pme mesh/force 1.126 Step Time 38343000 76686.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59150e+03 2.45091e+04 1.78524e+04 2.06444e+02 3.41191e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61155e+04 -2.61266e+03 -2.58873e+05 5.92791e+02 -1.44206e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49992e+04 -8.92065e+04 1.37011e+06 2.94387e+02 -2.79285e+02 Constr. rmsd 3.01576e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38343999 vol min/aver 0.280! load imb.: force 12.1% pme mesh/force 1.079 Step Time 38344000 76688.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47857e+03 2.42649e+04 1.78544e+04 1.83552e+02 3.41663e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62799e+04 -1.51626e+03 -2.60653e+05 6.44047e+02 -1.45048e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55054e+04 -8.95421e+04 1.37026e+06 2.97097e+02 2.79576e+01 Constr. rmsd 3.07068e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38344999 vol min/aver 0.307! load imb.: force 9.3% pme mesh/force 1.132 Step Time 38345000 76690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54984e+03 2.43467e+04 1.80394e+04 2.01445e+02 3.48551e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61603e+04 -2.72202e+03 -2.58786e+05 6.09699e+02 -1.44115e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50732e+04 -8.90418e+04 1.37021e+06 2.94784e+02 -2.07775e+02 Constr. rmsd 2.80168e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38345999 vol min/aver 0.333! load imb.: force 8.8% pme mesh/force 1.092 Step Time 38346000 76692.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62430e+03 2.44289e+04 1.77798e+04 1.93382e+02 3.32636e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58966e+04 -1.20221e+03 -2.60127e+05 6.32910e+02 -1.44447e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53374e+04 -8.91097e+04 1.37032e+06 2.96197e+02 3.05992e+02 Constr. rmsd 2.93151e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38346999 vol min/aver 0.335! load imb.: force 12.0% pme mesh/force 1.117 Step Time 38347000 76694.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64509e+03 2.43263e+04 1.79560e+04 2.06274e+02 3.35223e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59216e+04 -1.59168e+03 -2.59731e+05 6.45236e+02 -1.44270e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55080e+04 -8.87617e+04 1.37000e+06 2.97111e+02 -3.83143e+02 Constr. rmsd 2.97258e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38347999 vol min/aver 0.353! load imb.: force 10.2% pme mesh/force 1.120 Step Time 38348000 76696.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48123e+03 2.46674e+04 1.78052e+04 1.94255e+02 3.41532e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58440e+04 -1.88813e+03 -2.59424e+05 6.33644e+02 -1.44271e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51298e+04 -8.91417e+04 1.37013e+06 2.95086e+02 -2.82905e+01 Constr. rmsd 2.89243e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38348999 vol min/aver 0.368! load imb.: force 9.0% pme mesh/force 1.134 Step Time 38349000 76698.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41442e+03 2.42557e+04 1.79128e+04 1.68324e+02 3.49150e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60259e+04 -1.91836e+03 -2.59045e+05 6.19489e+02 -1.44075e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50286e+04 -8.90469e+04 1.37018e+06 2.94545e+02 -2.51945e+02 Constr. rmsd 3.03678e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38349999 vol min/aver 0.334! load imb.: force 11.2% pme mesh/force 1.091 Step Time 38350000 76700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62488e+03 2.42343e+04 1.78727e+04 2.00348e+02 3.32217e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60574e+04 -2.82264e+03 -2.58123e+05 6.08393e+02 -1.44025e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57248e+04 -8.83007e+04 1.37019e+06 2.98271e+02 -6.31601e+02 Constr. rmsd 2.91197e-06 DD step 38350999 vol min/aver 0.345 load imb.: force 9.4% pme mesh/force 1.106 Step Time 38351000 76702.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48320e+03 2.42751e+04 1.79980e+04 2.24664e+02 3.50881e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61467e+04 -1.88058e+03 -2.59297e+05 6.47475e+02 -1.43893e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52466e+04 -8.86468e+04 1.37030e+06 2.95712e+02 -1.37231e+02 Constr. rmsd 3.07987e-06 DD step 38351999 vol min/aver 0.362 load imb.: force 9.0% pme mesh/force 1.093 Step Time 38352000 76704.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32648e+03 2.48689e+04 1.77570e+04 2.15485e+02 3.43924e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60653e+04 -2.47021e+03 -2.58744e+05 6.01539e+02 -1.43940e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45189e+04 -8.94209e+04 1.37051e+06 2.91817e+02 -2.65450e+02 Constr. rmsd 3.02695e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38352999 vol min/aver 0.335! load imb.: force 11.1% pme mesh/force 1.111 Step Time 38353000 76706.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48128e+03 2.42522e+04 1.79524e+04 2.00135e+02 3.46660e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61492e+04 -2.34836e+03 -2.58654e+05 6.16400e+02 -1.43885e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51576e+04 -8.87271e+04 1.37043e+06 2.95235e+02 -1.45005e+02 Constr. rmsd 2.96569e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38353999 vol min/aver 0.340! load imb.: force 12.1% pme mesh/force 1.112 Step Time 38354000 76708.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42402e+03 2.41120e+04 1.80004e+04 1.72733e+02 3.41805e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59531e+04 -2.08665e+03 -2.59395e+05 6.28757e+02 -1.44773e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52457e+04 -8.95273e+04 1.37052e+06 2.95707e+02 -2.00886e+02 Constr. rmsd 2.94196e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38354999 vol min/aver 0.353! load imb.: force 8.2% pme mesh/force 1.112 Step Time 38355000 76710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47588e+03 2.44352e+04 1.80493e+04 1.89189e+02 3.52455e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60844e+04 -2.14038e+03 -2.59315e+05 6.39443e+02 -1.44058e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57789e+04 -8.82789e+04 1.37037e+06 2.98561e+02 -7.63346e+01 Constr. rmsd 3.17240e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38355999 vol min/aver 0.346! load imb.: force 12.1% pme mesh/force 1.117 Step Time 38356000 76712.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44446e+03 2.43204e+04 1.80357e+04 1.62966e+02 3.39088e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61141e+04 -2.36957e+03 -2.59205e+05 6.04993e+02 -1.44501e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49673e+04 -8.95333e+04 1.37051e+06 2.94217e+02 -7.47007e+01 Constr. rmsd 2.88012e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38356999 vol min/aver 0.350! load imb.: force 11.2% pme mesh/force 1.120 Step Time 38357000 76714.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.75994e+03 2.46299e+04 1.80234e+04 2.02979e+02 3.45926e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59800e+04 -2.31629e+03 -2.58848e+05 6.31924e+02 -1.43477e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55040e+04 -8.79733e+04 1.37067e+06 2.97090e+02 -1.67133e+02 Constr. rmsd 2.99466e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38357999 vol min/aver 0.333! load imb.: force 10.9% pme mesh/force 1.126 Step Time 38358000 76716.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36279e+03 2.43653e+04 1.79767e+04 1.70178e+02 3.37602e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58477e+04 -2.84763e+03 -2.58256e+05 6.37599e+02 -1.44367e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55752e+04 -8.87918e+04 1.37065e+06 2.97471e+02 2.66554e+01 Constr. rmsd 3.00892e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38358999 vol min/aver 0.360! load imb.: force 8.9% pme mesh/force 1.104 Step Time 38359000 76718.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47555e+03 2.46482e+04 1.79231e+04 2.11786e+02 3.43324e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59422e+04 -2.36188e+03 -2.58491e+05 5.81196e+02 -1.43638e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59378e+04 -8.77000e+04 1.37071e+06 2.99411e+02 1.81946e+02 Constr. rmsd 3.05325e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38359999 vol min/aver 0.343! load imb.: force 14.5% pme mesh/force 1.104 Step Time 38360000 76720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31817e+03 2.41186e+04 1.76860e+04 1.47255e+02 3.45635e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58654e+04 -2.69638e+03 -2.58570e+05 5.93008e+02 -1.45081e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43154e+04 -9.07658e+04 1.37081e+06 2.90727e+02 -1.07995e+02 Constr. rmsd 2.88154e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38360999 vol min/aver 0.345! load imb.: force 8.6% pme mesh/force 1.090 Step Time 38361000 76722.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52704e+03 2.42790e+04 1.78722e+04 1.71051e+02 3.47002e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57267e+04 -2.38260e+03 -2.58903e+05 6.48690e+02 -1.44591e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53613e+04 -8.92294e+04 1.37087e+06 2.96325e+02 -6.39692e+01 Constr. rmsd 2.87021e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38361999 vol min/aver 0.365! load imb.: force 12.3% pme mesh/force 1.099 Step Time 38362000 76724.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47613e+03 2.41977e+04 1.79160e+04 1.75406e+02 3.46640e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59455e+04 -2.34230e+03 -2.58792e+05 6.63926e+02 -1.44293e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49832e+04 -8.93102e+04 1.37099e+06 2.94302e+02 8.77516e+01 Constr. rmsd 2.90748e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38362999 vol min/aver 0.336! load imb.: force 10.5% pme mesh/force 1.085 Step Time 38363000 76726.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55622e+03 2.39105e+04 1.80027e+04 1.81808e+02 3.50973e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60208e+04 -2.39138e+03 -2.59097e+05 5.60871e+02 -1.44746e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47164e+04 -9.00292e+04 1.37100e+06 2.92874e+02 8.59929e+01 Constr. rmsd 2.93823e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 38363999 vol min/aver 0.360! load imb.: force 12.5% pme mesh/force 1.071 Step Time 38364000 76728.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55694e+03 2.38163e+04 1.80203e+04 1.65054e+02 3.47098e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60317e+04 -2.90616e+03 -2.59081e+05 6.28603e+02 -1.45298e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.40229e+04 -9.12747e+04 1.37103e+06 2.89161e+02 -3.30076e+01 Constr. rmsd 2.91458e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38364999 vol min/aver 0.332! load imb.: force 12.2% pme mesh/force 1.110 Step Time 38365000 76730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40448e+03 2.42689e+04 1.80154e+04 1.86150e+02 3.54105e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61122e+04 -1.91867e+03 -2.59725e+05 6.20166e+02 -1.44495e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48768e+04 -8.96185e+04 1.37100e+06 2.93732e+02 -8.92717e+01 Constr. rmsd 2.97421e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38365999 vol min/aver 0.344! load imb.: force 9.4% pme mesh/force 1.078 Step Time 38366000 76732.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40059e+03 2.37831e+04 1.80555e+04 1.85956e+02 3.51499e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60103e+04 -1.94472e+03 -2.60111e+05 6.14636e+02 -1.45491e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45421e+04 -9.09485e+04 1.37094e+06 2.91941e+02 1.99536e+02 Constr. rmsd 3.05201e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 38366999 vol min/aver 0.339! load imb.: force 10.2% pme mesh/force 1.096 Step Time 38367000 76734.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34189e+03 2.40161e+04 1.80213e+04 2.08947e+02 3.51485e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59400e+04 -2.26718e+03 -2.59719e+05 5.97667e+02 -1.45345e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50201e+04 -9.03254e+04 1.37106e+06 2.94499e+02 -7.69286e+01 Constr. rmsd 2.85834e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38367999 vol min/aver 0.351! load imb.: force 11.4% pme mesh/force 1.102 Step Time 38368000 76736.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51618e+03 2.40878e+04 1.79759e+04 1.82334e+02 3.47127e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59161e+04 -2.33096e+03 -2.58921e+05 5.90154e+02 -1.44513e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58078e+04 -8.87048e+04 1.37107e+06 2.98715e+02 1.02830e+02 Constr. rmsd 3.00739e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38368999 vol min/aver 0.334! load imb.: force 12.3% pme mesh/force 1.073 Step Time 38369000 76738.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39927e+03 2.40314e+04 1.78793e+04 1.91253e+02 3.51136e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58986e+04 -2.34390e+03 -2.59455e+05 5.89796e+02 -1.45298e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50954e+04 -9.02028e+04 1.37107e+06 2.94902e+02 4.17536e+02 Constr. rmsd 2.84264e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38369999 vol min/aver 0.348! load imb.: force 12.5% pme mesh/force 1.130 Step Time 38370000 76740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34383e+03 2.41398e+04 1.79878e+04 1.63941e+02 3.46513e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59506e+04 -2.33243e+03 -2.59300e+05 6.04321e+02 -1.44977e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57878e+04 -8.91888e+04 1.37110e+06 2.98608e+02 -1.24284e+02 Constr. rmsd 3.11707e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38370999 vol min/aver 0.341! load imb.: force 11.3% pme mesh/force 1.068 Step Time 38371000 76742.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58947e+03 2.43628e+04 1.78715e+04 1.99482e+02 3.52079e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59878e+04 -2.46818e+03 -2.58906e+05 6.58314e+02 -1.44185e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42832e+04 -8.99013e+04 1.37123e+06 2.90555e+02 -9.10745e+01 Constr. rmsd 2.90153e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38371999 vol min/aver 0.355! load imb.: force 12.2% pme mesh/force 1.051 Step Time 38372000 76744.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43475e+03 2.39708e+04 1.79812e+04 1.91406e+02 3.57672e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60185e+04 -2.27252e+03 -2.59092e+05 6.20738e+02 -1.44571e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56470e+04 -8.89236e+04 1.37138e+06 2.97855e+02 2.09581e+02 Constr. rmsd 3.12262e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38372999 vol min/aver 0.352! load imb.: force 14.1% pme mesh/force 1.051 Step Time 38373000 76746.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55367e+03 2.45745e+04 1.79215e+04 2.19054e+02 3.49900e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62411e+04 -2.50249e+03 -2.59160e+05 6.53592e+02 -1.44000e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61577e+04 -8.78420e+04 1.37130e+06 3.00588e+02 3.78775e+01 Constr. rmsd 3.00783e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38373999 vol min/aver 0.356! load imb.: force 11.8% pme mesh/force 1.086 Step Time 38374000 76748.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41690e+03 2.41801e+04 1.81491e+04 1.80641e+02 3.46660e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57613e+04 -1.81581e+03 -2.59337e+05 6.02007e+02 -1.44396e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56840e+04 -8.87121e+04 1.37119e+06 2.98053e+02 7.12616e+01 Constr. rmsd 3.08168e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38374999 vol min/aver 0.347! load imb.: force 13.0% pme mesh/force 1.102 Step Time 38375000 76750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60497e+03 2.46880e+04 1.80852e+04 2.23833e+02 3.42780e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55764e+04 -2.02458e+03 -2.58941e+05 6.58816e+02 -1.43701e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50674e+04 -8.86335e+04 1.37138e+06 2.94752e+02 -1.35451e+02 Constr. rmsd 2.86663e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 38375999 vol min/aver 0.356! load imb.: force 12.7% pme mesh/force 1.098 Step Time 38376000 76752.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39915e+03 2.40550e+04 1.80706e+04 1.97147e+02 3.40872e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56982e+04 -1.78907e+03 -2.59690e+05 6.27640e+02 -1.45022e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55816e+04 -8.94409e+04 1.37130e+06 2.97504e+02 1.31163e+02 Constr. rmsd 3.30243e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 38376999 vol min/aver 0.347! load imb.: force 11.5% pme mesh/force 1.068 Step Time 38377000 76754.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68119e+03 2.43964e+04 1.80937e+04 2.13804e+02 3.41635e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57147e+04 -2.27839e+03 -2.58684e+05 6.11702e+02 -1.43835e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51553e+04 -8.86795e+04 1.37136e+06 2.95223e+02 -3.86728e+02 Constr. rmsd 2.99584e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38377999 vol min/aver 0.335! load imb.: force 9.6% pme mesh/force 1.110 Step Time 38378000 76756.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43198e+03 2.44035e+04 1.80284e+04 1.80054e+02 3.55347e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57485e+04 -2.18800e+03 -2.58195e+05 6.42366e+02 -1.43394e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53112e+04 -8.80831e+04 1.37147e+06 2.96057e+02 2.08367e+02 Constr. rmsd 3.15943e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 38378999 vol min/aver 0.333! load imb.: force 12.9% pme mesh/force 1.038 Step Time 38379000 76758.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55555e+03 2.41678e+04 1.80936e+04 1.97561e+02 3.48833e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59202e+04 -2.07715e+03 -2.59767e+05 6.13425e+02 -1.44807e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56686e+04 -8.91386e+04 1.37156e+06 2.97971e+02 4.33062e+02 Constr. rmsd 3.06247e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 38379999 vol min/aver 0.331! load imb.: force 11.6% pme mesh/force 1.088 Step Time 38380000 76760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62803e+03 2.46175e+04 1.78406e+04 1.82391e+02 3.32176e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57112e+04 -2.65204e+03 -2.58495e+05 6.32290e+02 -1.44213e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53718e+04 -8.88416e+04 1.37158e+06 2.96382e+02 -3.36061e+02 Constr. rmsd 2.98233e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 38380999 vol min/aver 0.335! load imb.: force 10.3% pme mesh/force 1.113 Step Time 38381000 76762.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39343e+03 2.44134e+04 1.79547e+04 1.54669e+02 3.50156e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58286e+04 -2.18059e+03 -2.59036e+05 5.86968e+02 -1.44383e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54253e+04 -8.89579e+04 1.37160e+06 2.96668e+02 2.97733e+02 Constr. rmsd 3.07644e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 38381999 vol min/aver 0.339! load imb.: force 10.3% pme mesh/force 1.065 Step Time 38382000 76764.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55549e+03 2.42364e+04 1.79116e+04 1.77115e+02 3.33550e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55959e+04 -2.45003e+03 -2.58983e+05 6.16654e+02 -1.45005e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48331e+04 -9.01716e+04 1.37162e+06 2.93499e+02 1.07996e+02 Constr. rmsd 2.85794e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38382999 vol min/aver 0.337! load imb.: force 9.0% pme mesh/force 1.069 Step Time 38383000 76766.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54321e+03 2.42371e+04 1.79658e+04 1.80794e+02 3.36772e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57345e+04 -2.87778e+03 -2.58367e+05 6.13227e+02 -1.44602e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51329e+04 -8.94692e+04 1.37161e+06 2.95103e+02 -4.82397e+02 Constr. rmsd 2.95557e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38383999 vol min/aver 0.326! load imb.: force 9.0% pme mesh/force 1.108 Step Time 38384000 76768.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38202e+03 2.46877e+04 1.80209e+04 1.92967e+02 3.48698e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56618e+04 -2.76868e+03 -2.58297e+05 6.18339e+02 -1.44015e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54587e+04 -8.85560e+04 1.37157e+06 2.96847e+02 -2.24859e+02 Constr. rmsd 3.03400e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 38384999 vol min/aver 0.336! load imb.: force 11.8% pme mesh/force 1.033 Step Time 38385000 76770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47552e+03 2.45467e+04 1.81337e+04 1.75208e+02 3.42269e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56269e+04 -2.52042e+03 -2.58493e+05 5.97853e+02 -1.44035e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57142e+04 -8.83208e+04 1.37182e+06 2.98215e+02 2.88100e+02 Constr. rmsd 3.11253e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38385999 vol min/aver 0.330! load imb.: force 12.1% pme mesh/force 1.037 Step Time 38386000 76772.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35223e+03 2.40724e+04 1.80837e+04 1.94096e+02 3.45726e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55143e+04 -2.72147e+03 -2.58464e+05 6.32015e+02 -1.44879e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58168e+04 -8.90627e+04 1.37187e+06 2.98763e+02 1.18407e+02 Constr. rmsd 2.99054e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 38386999 vol min/aver 0.344! load imb.: force 14.6% pme mesh/force 1.120 Step Time 38387000 76774.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50043e+03 2.44132e+04 1.80687e+04 1.85346e+02 3.45109e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56289e+04 -2.82501e+03 -2.57987e+05 6.06153e+02 -1.43958e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54840e+04 -8.84740e+04 1.37203e+06 2.96982e+02 2.34312e+02 Constr. rmsd 3.05682e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38387999 vol min/aver 0.341! load imb.: force 11.1% pme mesh/force 1.047 Step Time 38388000 76776.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56241e+03 2.45757e+04 1.80129e+04 2.08774e+02 3.55650e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57279e+04 -3.00537e+03 -2.57856e+05 6.15649e+02 -1.43601e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54564e+04 -8.81448e+04 1.37190e+06 2.96835e+02 2.17747e+02 Constr. rmsd 3.07775e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38388999 vol min/aver 0.349! load imb.: force 12.4% pme mesh/force 1.072 Step Time 38389000 76778.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36567e+03 2.45698e+04 1.78566e+04 1.75470e+02 3.47553e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57053e+04 -2.77131e+03 -2.58139e+05 6.11149e+02 -1.44150e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48015e+04 -8.93489e+04 1.37186e+06 2.93329e+02 3.13188e+02 Constr. rmsd 2.97198e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38389999 vol min/aver 0.353! load imb.: force 11.0% pme mesh/force 1.073 Step Time 38390000 76780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.20427e+03 2.40886e+04 1.79214e+04 1.65544e+02 3.56800e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59439e+04 -2.46422e+03 -2.59311e+05 5.93312e+02 -1.45290e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55541e+04 -8.97359e+04 1.37193e+06 2.97357e+02 4.04161e+02 Constr. rmsd 2.94853e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38390999 vol min/aver 0.339! load imb.: force 8.6% pme mesh/force 1.063 Step Time 38391000 76782.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40098e+03 2.48760e+04 1.78470e+04 2.17180e+02 3.36773e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56778e+04 -2.48748e+03 -2.59172e+05 6.22673e+02 -1.44650e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51626e+04 -8.94878e+04 1.37199e+06 2.95262e+02 -6.08465e+01 Constr. rmsd 3.13140e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 38391999 vol min/aver 0.317! load imb.: force 12.1% pme mesh/force 1.094 Step Time 38392000 76784.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51480e+03 2.41663e+04 1.78837e+04 2.11152e+02 3.42063e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58654e+04 -2.49348e+03 -2.59170e+05 6.23907e+02 -1.44978e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52557e+04 -8.97222e+04 1.37184e+06 2.95760e+02 -5.63104e+02 Constr. rmsd 3.17810e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 38392999 vol min/aver 0.343! load imb.: force 11.3% pme mesh/force 1.102 Step Time 38393000 76786.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41178e+03 2.45088e+04 1.78182e+04 1.62783e+02 3.54480e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58787e+04 -2.24198e+03 -2.59258e+05 6.17041e+02 -1.44558e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49497e+04 -8.96078e+04 1.37201e+06 2.94123e+02 -4.13899e+01 Constr. rmsd 3.02095e-06 DD step 38393999 vol min/aver 0.354 load imb.: force 10.3% pme mesh/force 1.105 Step Time 38394000 76788.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50335e+03 2.45704e+04 1.81400e+04 2.36306e+02 3.50429e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55078e+04 -2.67765e+03 -2.58432e+05 6.03285e+02 -1.44044e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51967e+04 -8.88478e+04 1.37226e+06 2.95444e+02 9.30107e+01 Constr. rmsd 3.14455e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38394999 vol min/aver 0.332! load imb.: force 11.3% pme mesh/force 1.076 Step Time 38395000 76790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63307e+03 2.42062e+04 1.79597e+04 1.92995e+02 3.49567e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57919e+04 -2.77551e+03 -2.58051e+05 6.04497e+02 -1.43943e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52021e+04 -8.87407e+04 1.37206e+06 2.95474e+02 1.96111e+02 Constr. rmsd 2.95664e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 38395999 vol min/aver 0.332! load imb.: force 12.7% pme mesh/force 1.042 Step Time 38396000 76792.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49649e+03 2.43387e+04 1.79139e+04 1.98118e+02 3.44409e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57956e+04 -2.30285e+03 -2.59526e+05 6.15741e+02 -1.45026e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49187e+04 -9.01077e+04 1.37217e+06 2.93957e+02 -2.66917e+02 Constr. rmsd 2.98310e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38396999 vol min/aver 0.359! load imb.: force 11.6% pme mesh/force 1.107 Step Time 38397000 76794.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57258e+03 2.43748e+04 1.81250e+04 1.85098e+02 3.39319e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55727e+04 -2.11886e+03 -2.59767e+05 5.92541e+02 -1.45070e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50385e+04 -9.00319e+04 1.37219e+06 2.94598e+02 -3.62993e+02 Constr. rmsd 2.97895e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38397999 vol min/aver 0.353! load imb.: force 10.3% pme mesh/force 1.069 Step Time 38398000 76796.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38955e+03 2.39709e+04 1.79877e+04 1.92267e+02 3.53521e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57056e+04 -2.16715e+03 -2.58996e+05 5.80139e+02 -1.44802e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52902e+04 -8.95116e+04 1.37206e+06 2.95945e+02 2.37014e+02 Constr. rmsd 3.11595e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38398999 vol min/aver 0.330! load imb.: force 11.7% pme mesh/force 1.092 Step Time 38399000 76798.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34710e+03 2.42008e+04 1.80050e+04 2.08002e+02 3.39052e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53942e+04 -1.96913e+03 -2.59387e+05 6.02642e+02 -1.45208e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55120e+04 -8.96956e+04 1.37202e+06 2.97132e+02 5.64125e+00 Constr. rmsd 2.98169e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 38399999 vol min/aver 0.327! load imb.: force 10.0% pme mesh/force 1.107 Step Time 38400000 76800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67285e+03 2.42573e+04 1.78607e+04 1.70289e+02 3.39251e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56715e+04 -1.91197e+03 -2.58840e+05 5.96669e+02 -1.44130e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54120e+04 -8.87178e+04 1.37220e+06 2.96597e+02 -1.01252e+02 Constr. rmsd 3.14576e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38400999 vol min/aver 0.335! load imb.: force 8.7% pme mesh/force 1.081 Step Time 38401000 76802.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53645e+03 2.39228e+04 1.80904e+04 1.65905e+02 3.36139e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.52979e+04 -1.66373e+03 -2.58714e+05 6.25992e+02 -1.44377e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56645e+04 -8.87122e+04 1.37215e+06 2.97948e+02 -5.38575e+01 Constr. rmsd 2.90909e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38401999 vol min/aver 0.326! load imb.: force 9.4% pme mesh/force 1.063 Step Time 38402000 76804.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64991e+03 2.42112e+04 1.80075e+04 1.58784e+02 3.45329e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56912e+04 -2.23976e+03 -2.58416e+05 6.02188e+02 -1.43882e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60507e+04 -8.78314e+04 1.37228e+06 3.00016e+02 -1.89933e+02 Constr. rmsd 2.91550e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38402999 vol min/aver 0.319! load imb.: force 14.1% pme mesh/force 1.050 Step Time 38403000 76806.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48904e+03 2.43136e+04 1.79419e+04 1.91449e+02 3.40340e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57235e+04 -1.99890e+03 -2.58228e+05 5.98046e+02 -1.43566e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50965e+04 -8.84699e+04 1.37214e+06 2.94908e+02 1.11317e+02 Constr. rmsd 2.90145e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 38403999 vol min/aver 0.331! load imb.: force 10.5% pme mesh/force 1.081 Step Time 38404000 76808.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60153e+03 2.41556e+04 1.80571e+04 1.52843e+02 3.40766e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55927e+04 -2.23867e+03 -2.58438e+05 6.34782e+02 -1.44075e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56908e+04 -8.83839e+04 1.37221e+06 2.98089e+02 -5.39628e+02 Constr. rmsd 3.04127e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38404999 vol min/aver 0.342! load imb.: force 11.4% pme mesh/force 1.108 Step Time 38405000 76810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50548e+03 2.42611e+04 1.80635e+04 2.05613e+02 3.47235e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57174e+04 -2.43238e+03 -2.58597e+05 5.86197e+02 -1.44217e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55729e+04 -8.86445e+04 1.37234e+06 2.97458e+02 -5.27658e+01 Constr. rmsd 3.06450e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38405999 vol min/aver 0.332! load imb.: force 10.9% pme mesh/force 1.093 Step Time 38406000 76812.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39895e+03 2.43850e+04 1.79984e+04 1.62599e+02 3.39693e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57265e+04 -1.86133e+03 -2.59000e+05 5.82700e+02 -1.44210e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54052e+04 -8.88047e+04 1.37244e+06 2.96560e+02 -4.06772e+01 Constr. rmsd 3.12414e-06 DD step 38406999 vol min/aver 0.335 load imb.: force 10.0% pme mesh/force 1.095 Step Time 38407000 76814.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47307e+03 2.41618e+04 1.81308e+04 1.64757e+02 3.50373e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58322e+04 -2.07509e+03 -2.59455e+05 6.08782e+02 -1.44655e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45736e+04 -9.00817e+04 1.37253e+06 2.92109e+02 -1.21634e+02 Constr. rmsd 2.90841e-06 DD step 38407999 vol min/aver 0.347 load imb.: force 9.0% pme mesh/force 1.099 Step Time 38408000 76816.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60227e+03 2.44206e+04 1.78712e+04 1.95391e+02 3.35718e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56377e+04 -2.65590e+03 -2.58418e+05 6.46738e+02 -1.44343e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51352e+04 -8.92075e+04 1.37258e+06 2.95115e+02 -3.27129e+02 Constr. rmsd 3.04663e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38408999 vol min/aver 0.327! load imb.: force 8.3% pme mesh/force 1.123 Step Time 38409000 76818.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57968e+03 2.37636e+04 1.79433e+04 1.84791e+02 3.38493e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56146e+04 -1.88643e+03 -2.59404e+05 5.75450e+02 -1.45244e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49559e+04 -9.02880e+04 1.37252e+06 2.94155e+02 -1.53269e+02 Constr. rmsd 2.90497e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38409999 vol min/aver 0.330! load imb.: force 10.4% pme mesh/force 1.089 Step Time 38410000 76820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45770e+03 2.44799e+04 1.80175e+04 1.66834e+02 3.42130e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57508e+04 -2.32132e+03 -2.59254e+05 6.27010e+02 -1.44655e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42947e+04 -9.03600e+04 1.37262e+06 2.90616e+02 -3.14678e+02 Constr. rmsd 2.84724e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38410999 vol min/aver 0.356! load imb.: force 10.0% pme mesh/force 1.096 Step Time 38411000 76822.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47173e+03 2.43620e+04 1.79162e+04 2.05441e+02 3.40769e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55720e+04 -2.21622e+03 -2.58463e+05 6.12618e+02 -1.44132e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50557e+04 -8.90758e+04 1.37263e+06 2.94690e+02 4.20188e+02 Constr. rmsd 3.06320e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38411999 vol min/aver 0.362! load imb.: force 9.7% pme mesh/force 1.115 Step Time 38412000 76824.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58756e+03 2.42795e+04 1.78754e+04 1.81478e+02 3.41090e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56568e+04 -1.76176e+03 -2.59477e+05 6.04082e+02 -1.44643e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50396e+04 -8.96034e+04 1.37273e+06 2.94604e+02 -8.62895e+01 Constr. rmsd 3.16864e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38412999 vol min/aver 0.330! load imb.: force 8.4% pme mesh/force 1.119 Step Time 38413000 76826.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42158e+03 2.41979e+04 1.79183e+04 1.79217e+02 3.27300e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56206e+04 -2.32270e+03 -2.58746e+05 5.99483e+02 -1.44859e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57148e+04 -8.91443e+04 1.37262e+06 2.98218e+02 -5.14252e+02 Constr. rmsd 2.97055e-06 DD step 38413999 vol min/aver 0.342 load imb.: force 12.7% pme mesh/force 1.053 Step Time 38414000 76828.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52431e+03 2.44801e+04 1.78549e+04 1.77883e+02 3.42645e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57950e+04 -1.99535e+03 -2.59083e+05 5.50552e+02 -1.44269e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50611e+04 -8.92081e+04 1.37263e+06 2.94718e+02 2.45583e+02 Constr. rmsd 2.90894e-06 DD step 38414999 vol min/aver 0.335 load imb.: force 10.5% pme mesh/force 1.058 Step Time 38415000 76830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60792e+03 2.44496e+04 1.81432e+04 2.03776e+02 3.43324e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58374e+04 -2.53311e+03 -2.58366e+05 6.19856e+02 -1.43604e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53748e+04 -8.82297e+04 1.37282e+06 2.96398e+02 -2.56436e+02 Constr. rmsd 3.05479e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38415999 vol min/aver 0.342! load imb.: force 10.4% pme mesh/force 1.099 Step Time 38416000 76832.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47435e+03 2.43569e+04 1.80440e+04 1.99922e+02 3.37853e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55837e+04 -2.59960e+03 -2.58274e+05 5.57239e+02 -1.44279e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56583e+04 -8.86210e+04 1.37283e+06 2.97915e+02 1.00909e+02 Constr. rmsd 3.00785e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38416999 vol min/aver 0.337! load imb.: force 8.6% pme mesh/force 1.119 Step Time 38417000 76834.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58879e+03 2.38871e+04 1.81715e+04 1.92875e+02 3.52866e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59036e+04 -2.18721e+03 -2.58833e+05 6.32164e+02 -1.44115e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49776e+04 -8.91377e+04 1.37287e+06 2.94272e+02 1.23952e+02 Constr. rmsd 3.09638e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38417999 vol min/aver 0.323! load imb.: force 12.3% pme mesh/force 1.091 Step Time 38418000 76836.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36148e+03 2.44158e+04 1.80602e+04 2.12685e+02 3.43297e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55297e+04 -2.77410e+03 -2.57912e+05 5.87081e+02 -1.44086e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54161e+04 -8.86698e+04 1.37292e+06 2.96619e+02 -1.50829e+01 Constr. rmsd 3.03390e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 38418999 vol min/aver 0.333! load imb.: force 9.2% pme mesh/force 1.081 Step Time 38419000 76838.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63776e+03 2.41430e+04 1.80635e+04 1.98009e+02 3.41657e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57101e+04 -2.16781e+03 -2.58339e+05 6.02371e+02 -1.43736e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48504e+04 -8.88853e+04 1.37277e+06 2.93591e+02 7.43913e+01 Constr. rmsd 2.95899e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 38419999 vol min/aver 0.327! load imb.: force 9.9% pme mesh/force 1.091 Step Time 38420000 76840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50711e+03 2.40065e+04 1.81747e+04 2.13813e+02 3.37224e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55544e+04 -2.25139e+03 -2.59055e+05 5.83101e+02 -1.44894e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44503e+04 -9.04441e+04 1.37282e+06 2.91449e+02 -4.66891e+02 Constr. rmsd 2.98197e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38420999 vol min/aver 0.335! load imb.: force 9.6% pme mesh/force 1.081 Step Time 38421000 76842.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61109e+03 2.39216e+04 1.82038e+04 1.83057e+02 3.42135e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.51947e+04 -2.14424e+03 -2.58766e+05 6.43138e+02 -1.44731e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50419e+04 -8.96893e+04 1.37297e+06 2.94616e+02 -4.20774e+02 Constr. rmsd 3.00348e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38421999 vol min/aver 0.332! load imb.: force 9.4% pme mesh/force 1.091 Step Time 38422000 76844.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33857e+03 2.43627e+04 1.81869e+04 1.87567e+02 3.49548e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53261e+04 -1.72055e+03 -2.60069e+05 6.03248e+02 -1.45289e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47262e+04 -9.05632e+04 1.37302e+06 2.92926e+02 -2.15106e+01 Constr. rmsd 3.02094e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38422999 vol min/aver 0.333! load imb.: force 10.7% pme mesh/force 1.100 Step Time 38423000 76846.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53061e+03 2.38056e+04 1.80855e+04 1.67257e+02 3.46408e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53777e+04 -1.80003e+03 -2.59481e+05 6.23660e+02 -1.45227e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45281e+04 -9.06985e+04 1.37302e+06 2.91866e+02 3.64148e+02 Constr. rmsd 2.96474e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38423999 vol min/aver 0.357! load imb.: force 9.8% pme mesh/force 1.123 Step Time 38424000 76848.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30159e+03 2.40119e+04 1.80760e+04 1.63478e+02 3.44721e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53553e+04 -2.01506e+03 -2.59541e+05 5.82450e+02 -1.45618e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45244e+04 -9.10935e+04 1.37312e+06 2.91846e+02 -7.12177e+01 Constr. rmsd 2.91895e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38424999 vol min/aver 0.354! load imb.: force 13.3% pme mesh/force 1.085 Step Time 38425000 76850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40192e+03 2.40467e+04 1.81195e+04 1.76234e+02 3.50680e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.52889e+04 -1.63752e+03 -2.58788e+05 6.00027e+02 -1.44285e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47299e+04 -8.95554e+04 1.37308e+06 2.92946e+02 2.35044e+02 Constr. rmsd 3.11960e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38425999 vol min/aver 0.357! load imb.: force 10.2% pme mesh/force 1.080 Step Time 38426000 76852.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66941e+03 2.41002e+04 1.80597e+04 1.76979e+02 3.48021e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54444e+04 -1.99515e+03 -2.58876e+05 5.61480e+02 -1.44378e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48279e+04 -8.95504e+04 1.37325e+06 2.93470e+02 7.39651e+01 Constr. rmsd 3.03445e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38426999 vol min/aver 0.367! load imb.: force 11.6% pme mesh/force 1.063 Step Time 38427000 76854.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54475e+03 2.41130e+04 1.77937e+04 1.83338e+02 3.48620e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57006e+04 -2.07767e+03 -2.58768e+05 6.58150e+02 -1.44366e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48811e+04 -8.94844e+04 1.37314e+06 2.93755e+02 1.81426e+02 Constr. rmsd 2.95947e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38427999 vol min/aver 0.351! load imb.: force 10.6% pme mesh/force 1.100 Step Time 38428000 76856.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35366e+03 2.39269e+04 1.79713e+04 1.56641e+02 3.46512e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58622e+04 -2.08276e+03 -2.59068e+05 6.06749e+02 -1.44808e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55946e+04 -8.92139e+04 1.37313e+06 2.97574e+02 1.14988e+02 Constr. rmsd 2.93033e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38428999 vol min/aver 0.348! load imb.: force 14.3% pme mesh/force 1.055 Step Time 38429000 76858.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58935e+03 2.41510e+04 1.80993e+04 1.79209e+02 3.39844e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56230e+04 -2.02331e+03 -2.58973e+05 6.59653e+02 -1.44296e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52691e+04 -8.90267e+04 1.37320e+06 2.95832e+02 4.70613e+01 Constr. rmsd 2.98425e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38429999 vol min/aver 0.329! load imb.: force 10.9% pme mesh/force 1.047 Step Time 38430000 76860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55344e+03 2.43953e+04 1.80950e+04 1.97240e+02 3.43235e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53647e+04 -2.00098e+03 -2.59322e+05 6.03431e+02 -1.44681e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45268e+04 -9.01544e+04 1.37327e+06 2.91859e+02 -2.04866e+02 Constr. rmsd 2.94049e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38430999 vol min/aver 0.319! load imb.: force 11.6% pme mesh/force 1.077 Step Time 38431000 76862.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31078e+03 2.40854e+04 1.79808e+04 1.46250e+02 3.51950e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53363e+04 -2.06350e+03 -2.59792e+05 6.44100e+02 -1.45832e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50955e+04 -9.07365e+04 1.37334e+06 2.94903e+02 3.97703e+02 Constr. rmsd 2.90982e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38431999 vol min/aver 0.345! load imb.: force 10.3% pme mesh/force 1.069 Step Time 38432000 76864.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54709e+03 2.42045e+04 1.82215e+04 1.92840e+02 3.33310e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55184e+04 -2.49957e+03 -2.58947e+05 6.55008e+02 -1.44775e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51919e+04 -8.95826e+04 1.37339e+06 2.95419e+02 -4.82284e+02 Constr. rmsd 2.98987e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38432999 vol min/aver 0.339! load imb.: force 11.9% pme mesh/force 1.090 Step Time 38433000 76866.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41925e+03 2.40126e+04 1.82638e+04 1.55867e+02 3.37176e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55877e+04 -1.95625e+03 -2.59116e+05 5.92544e+02 -1.44668e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49370e+04 -8.97313e+04 1.37336e+06 2.94054e+02 1.17569e+02 Constr. rmsd 2.94620e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38433999 vol min/aver 0.340! load imb.: force 11.4% pme mesh/force 1.078 Step Time 38434000 76868.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52814e+03 2.42196e+04 1.81502e+04 1.94174e+02 3.38355e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54233e+04 -2.14442e+03 -2.58591e+05 6.64805e+02 -1.44172e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50865e+04 -8.90855e+04 1.37340e+06 2.94855e+02 -2.55276e+02 Constr. rmsd 3.08231e-06 DD step 38434999 vol min/aver 0.346 load imb.: force 10.0% pme mesh/force 1.097 Step Time 38435000 76870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45883e+03 2.45318e+04 1.81416e+04 2.31618e+02 3.37811e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54842e+04 -1.25770e+03 -2.59041e+05 6.26109e+02 -1.43446e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52001e+04 -8.82459e+04 1.37348e+06 2.95463e+02 2.34499e+02 Constr. rmsd 2.97127e-06 DD step 38435999 vol min/aver 0.329 load imb.: force 12.8% pme mesh/force 1.067 Step Time 38436000 76872.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53390e+03 2.47156e+04 1.82752e+04 1.92114e+02 3.51701e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57384e+04 -2.82953e+03 -2.57614e+05 6.43186e+02 -1.42828e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53231e+04 -8.75053e+04 1.37343e+06 2.96121e+02 -3.07095e+02 Constr. rmsd 2.86819e-06 DD step 38436999 vol min/aver 0.351 load imb.: force 8.0% pme mesh/force 1.110 Step Time 38437000 76874.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39892e+03 2.43895e+04 1.81097e+04 2.12651e+02 3.39565e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56989e+04 -2.20863e+03 -2.58442e+05 6.50820e+02 -1.43794e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56315e+04 -8.81630e+04 1.37361e+06 2.97772e+02 4.75736e+02 Constr. rmsd 2.98682e-06 DD step 38437999 vol min/aver 0.343 load imb.: force 7.7% pme mesh/force 1.129 Step Time 38438000 76876.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49552e+03 2.41424e+04 1.81162e+04 2.43571e+02 3.52727e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57743e+04 -2.36545e+03 -2.58576e+05 6.12545e+02 -1.44030e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52633e+04 -8.87665e+04 1.37365e+06 2.95801e+02 1.37187e+02 Constr. rmsd 3.01869e-06 DD step 38438999 vol min/aver 0.340 load imb.: force 10.4% pme mesh/force 1.111 Step Time 38439000 76878.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26254e+03 2.44889e+04 1.82332e+04 2.06037e+02 3.38579e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53671e+04 -2.95134e+03 -2.57808e+05 6.55289e+02 -1.44160e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48248e+04 -8.93356e+04 1.37382e+06 2.93454e+02 1.79341e+02 Constr. rmsd 2.98630e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38439999 vol min/aver 0.351! load imb.: force 10.2% pme mesh/force 1.164 Step Time 38440000 76880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41458e+03 2.40082e+04 1.82039e+04 1.79261e+02 3.43651e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56519e+04 -2.37313e+03 -2.58904e+05 6.07712e+02 -1.44775e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58067e+04 -8.89683e+04 1.37385e+06 2.98709e+02 3.54684e+02 Constr. rmsd 2.97306e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38440999 vol min/aver 0.343! load imb.: force 14.3% pme mesh/force 1.080 Step Time 38441000 76882.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47840e+03 2.40870e+04 1.81507e+04 1.59780e+02 3.40614e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57253e+04 -2.97042e+03 -2.58076e+05 6.26737e+02 -1.44412e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60922e+04 -8.83198e+04 1.37378e+06 3.00238e+02 9.90272e+01 Constr. rmsd 3.09883e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38441999 vol min/aver 0.326! load imb.: force 10.8% pme mesh/force 1.145 Step Time 38442000 76884.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42806e+03 2.39696e+04 1.80577e+04 1.69794e+02 3.52698e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54658e+04 -2.90817e+03 -2.57988e+05 5.72819e+02 -1.44705e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55838e+04 -8.91216e+04 1.37377e+06 2.97516e+02 1.30160e+02 Constr. rmsd 3.03242e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38442999 vol min/aver 0.332! load imb.: force 10.6% pme mesh/force 1.128 Step Time 38443000 76886.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37745e+03 2.43114e+04 1.80516e+04 1.87490e+02 3.49134e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55610e+04 -2.01284e+03 -2.59258e+05 6.38508e+02 -1.44652e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51180e+04 -8.95341e+04 1.37388e+06 2.95023e+02 -1.25577e+01 Constr. rmsd 2.93029e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38443999 vol min/aver 0.315! load imb.: force 10.9% pme mesh/force 1.073 Step Time 38444000 76888.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46911e+03 2.42706e+04 1.80682e+04 1.77380e+02 3.45638e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55456e+04 -2.15392e+03 -2.59157e+05 5.94505e+02 -1.44730e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54214e+04 -8.93083e+04 1.37389e+06 2.96647e+02 3.33531e+02 Constr. rmsd 2.97660e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38444999 vol min/aver 0.329! load imb.: force 9.4% pme mesh/force 1.120 Step Time 38445000 76890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50924e+03 2.39208e+04 1.81551e+04 1.86247e+02 3.49992e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55446e+04 -9.95130e+02 -2.60258e+05 5.88727e+02 -1.44848e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47423e+04 -9.01058e+04 1.37376e+06 2.93012e+02 -3.15542e+02 Constr. rmsd 3.00370e-06 DD step 38445999 vol min/aver 0.331 load imb.: force 11.4% pme mesh/force 1.079 Step Time 38446000 76892.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33432e+03 2.45091e+04 1.80944e+04 2.12834e+02 3.36490e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54209e+04 -2.21668e+03 -2.58886e+05 6.02788e+02 -1.44563e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50247e+04 -8.95386e+04 1.37407e+06 2.94524e+02 -2.14295e+02 Constr. rmsd 3.00441e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38446999 vol min/aver 0.330! load imb.: force 10.2% pme mesh/force 1.076 Step Time 38447000 76894.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55979e+03 2.43253e+04 1.79974e+04 1.82903e+02 3.53393e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56805e+04 -2.79900e+03 -2.58468e+05 6.28875e+02 -1.44358e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52669e+04 -8.90911e+04 1.37402e+06 2.95820e+02 -3.00936e+02 Constr. rmsd 3.01192e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38447999 vol min/aver 0.343! load imb.: force 12.7% pme mesh/force 1.093 Step Time 38448000 76896.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48476e+03 2.42213e+04 1.80093e+04 1.84611e+02 3.56092e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58690e+04 -1.93864e+03 -2.58742e+05 6.24403e+02 -1.43726e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58937e+04 -8.78327e+04 1.37394e+06 2.99175e+02 2.33176e+02 Constr. rmsd 3.09228e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38448999 vol min/aver 0.346! load imb.: force 11.8% pme mesh/force 1.069 Step Time 38449000 76898.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43764e+03 2.41073e+04 1.79988e+04 1.88439e+02 3.39607e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56172e+04 -1.80025e+03 -2.58686e+05 6.08324e+02 -1.44133e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56462e+04 -8.84863e+04 1.37377e+06 2.97851e+02 -3.26367e+02 Constr. rmsd 2.98883e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38449999 vol min/aver 0.351! load imb.: force 8.7% pme mesh/force 1.099 Step Time 38450000 76900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53137e+03 2.42425e+04 1.80339e+04 2.17683e+02 3.41824e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53833e+04 -2.69827e+03 -2.57974e+05 5.56715e+02 -1.44288e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63382e+04 -8.79499e+04 1.37383e+06 3.01555e+02 -2.30826e+02 Constr. rmsd 3.03328e-06 DD step 38450999 vol min/aver 0.338 load imb.: force 12.7% pme mesh/force 1.078 Step Time 38451000 76902.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50176e+03 2.48041e+04 1.80866e+04 2.21424e+02 3.46798e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55976e+04 -1.77116e+03 -2.59168e+05 6.39056e+02 -1.43621e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58643e+04 -8.77566e+04 1.37392e+06 2.99018e+02 -9.73411e+01 Constr. rmsd 3.02593e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38451999 vol min/aver 0.341! load imb.: force 11.8% pme mesh/force 1.082 Step Time 38452000 76904.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42661e+03 2.43044e+04 1.79189e+04 1.98557e+02 3.37363e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55575e+04 -2.19050e+03 -2.58944e+05 6.04713e+02 -1.44751e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48074e+04 -8.99431e+04 1.37388e+06 2.93361e+02 -4.38645e+02 Constr. rmsd 3.04507e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38452999 vol min/aver 0.331! load imb.: force 11.3% pme mesh/force 1.074 Step Time 38453000 76906.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49204e+03 2.40384e+04 1.80476e+04 1.85438e+02 3.39829e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54654e+04 -1.84468e+03 -2.59956e+05 6.40865e+02 -1.45533e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49400e+04 -9.05927e+04 1.37411e+06 2.94070e+02 -6.04501e+02 Constr. rmsd 2.92303e-06 DD step 38453999 vol min/aver 0.331 load imb.: force 10.8% pme mesh/force 1.055 Step Time 38454000 76908.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45931e+03 2.41496e+04 1.80489e+04 1.91442e+02 3.42644e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56722e+04 -1.31686e+03 -2.59979e+05 6.34680e+02 -1.44713e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47064e+04 -9.00070e+04 1.37426e+06 2.92820e+02 6.19388e+02 Constr. rmsd 2.94475e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38454999 vol min/aver 0.323! load imb.: force 11.6% pme mesh/force 1.063 Step Time 38455000 76910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50949e+03 2.41064e+04 1.80706e+04 1.58673e+02 3.38192e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55253e+04 -1.80534e+03 -2.59824e+05 5.72800e+02 -1.45304e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58442e+04 -8.94600e+04 1.37435e+06 2.98910e+02 2.44796e+02 Constr. rmsd 2.97799e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38455999 vol min/aver 0.310! load imb.: force 9.0% pme mesh/force 1.085 Step Time 38456000 76912.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35577e+03 2.44810e+04 1.80593e+04 1.79384e+02 3.57059e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56292e+04 -2.54351e+03 -2.59473e+05 5.68556e+02 -1.45172e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50108e+04 -9.01614e+04 1.37440e+06 2.94450e+02 -2.39362e+02 Constr. rmsd 2.86070e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38456999 vol min/aver 0.306! load imb.: force 9.8% pme mesh/force 1.060 Step Time 38457000 76914.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37717e+03 2.43563e+04 1.82153e+04 1.52989e+02 3.45524e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55315e+04 -1.75702e+03 -2.59675e+05 6.31743e+02 -1.44712e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45510e+04 -9.01611e+04 1.37437e+06 2.91988e+02 2.95858e+02 Constr. rmsd 3.00856e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38457999 vol min/aver 0.304! load imb.: force 10.0% pme mesh/force 1.084 Step Time 38458000 76916.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48004e+03 2.43401e+04 1.80983e+04 1.56873e+02 3.58263e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58042e+04 -2.34436e+03 -2.58781e+05 6.39019e+02 -1.44024e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54675e+04 -8.85568e+04 1.37439e+06 2.96894e+02 2.89297e+02 Constr. rmsd 3.07686e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 38458999 vol min/aver 0.317! load imb.: force 14.1% pme mesh/force 1.112 Step Time 38459000 76918.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52619e+03 2.47002e+04 1.79231e+04 1.52413e+02 3.45122e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58633e+04 -1.91947e+03 -2.59113e+05 5.90870e+02 -1.43826e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54142e+04 -8.84114e+04 1.37435e+06 2.96608e+02 3.42422e+02 Constr. rmsd 2.92312e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 38459999 vol min/aver 0.308! load imb.: force 9.2% pme mesh/force 1.089 Step Time 38460000 76920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28182e+03 2.45946e+04 1.77600e+04 1.93238e+02 3.45930e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55704e+04 -2.01201e+03 -2.58906e+05 6.08903e+02 -1.44450e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57512e+04 -8.86988e+04 1.37436e+06 2.98412e+02 9.48013e+01 Constr. rmsd 3.02380e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 38460999 vol min/aver 0.304! load imb.: force 7.5% pme mesh/force 1.125 Step Time 38461000 76922.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61059e+03 2.43148e+04 1.80204e+04 1.78273e+02 3.40922e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55453e+04 -2.15218e+03 -2.58560e+05 6.17112e+02 -1.44017e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49030e+04 -8.91138e+04 1.37450e+06 2.93872e+02 -7.72683e+01 Constr. rmsd 2.88754e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38461999 vol min/aver 0.309! load imb.: force 11.5% pme mesh/force 1.122 Step Time 38462000 76924.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46107e+03 2.40964e+04 1.81267e+04 1.53493e+02 3.42441e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53902e+04 -2.33128e+03 -2.58262e+05 6.37170e+02 -1.44304e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55292e+04 -8.87744e+04 1.37445e+06 2.97224e+02 -1.36161e+02 Constr. rmsd 2.93623e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38462999 vol min/aver 0.302! load imb.: force 10.5% pme mesh/force 1.137 Step Time 38463000 76926.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.76291e+03 2.40287e+04 1.80637e+04 1.62682e+02 3.48733e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56551e+04 -2.69212e+03 -2.57665e+05 6.29936e+02 -1.43567e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42698e+04 -8.92969e+04 1.37443e+06 2.90483e+02 -2.76245e+02 Constr. rmsd 2.83863e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 38463999 vol min/aver 0.306! load imb.: force 9.9% pme mesh/force 1.104 Step Time 38464000 76928.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56092e+03 2.44066e+04 1.81591e+04 1.94657e+02 3.37314e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53489e+04 -2.29418e+03 -2.58373e+05 6.39655e+02 -1.43984e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53838e+04 -8.86005e+04 1.37460e+06 2.96446e+02 8.55039e+01 Constr. rmsd 3.04773e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 38464999 vol min/aver 0.307! load imb.: force 10.0% pme mesh/force 1.110 Step Time 38465000 76930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51643e+03 2.44204e+04 1.79679e+04 2.27068e+02 3.38172e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57130e+04 -2.17418e+03 -2.58824e+05 6.14755e+02 -1.44157e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52728e+04 -8.88837e+04 1.37466e+06 2.95852e+02 -2.43110e+02 Constr. rmsd 3.07787e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38465999 vol min/aver 0.311! load imb.: force 9.7% pme mesh/force 1.107 Step Time 38466000 76932.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58460e+03 2.44024e+04 1.80653e+04 1.90828e+02 3.38570e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56414e+04 -2.14569e+03 -2.58425e+05 6.05601e+02 -1.43695e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52185e+04 -8.84766e+04 1.37466e+06 2.95561e+02 3.27004e+02 Constr. rmsd 2.97994e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 38466999 vol min/aver 0.302! load imb.: force 11.8% pme mesh/force 1.105 Step Time 38467000 76934.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47132e+03 2.43245e+04 1.78286e+04 1.44105e+02 3.49621e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57868e+04 -2.53691e+03 -2.58934e+05 6.01107e+02 -1.44818e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49953e+04 -8.98225e+04 1.37470e+06 2.94366e+02 2.14912e+02 Constr. rmsd 3.05128e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38467999 vol min/aver 0.299! load imb.: force 11.6% pme mesh/force 1.111 Step Time 38468000 76936.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42991e+03 2.40764e+04 1.79945e+04 1.85529e+02 3.46478e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56033e+04 -2.32669e+03 -2.58824e+05 6.12584e+02 -1.44784e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53131e+04 -8.94707e+04 1.37475e+06 2.96068e+02 -2.15679e+02 Constr. rmsd 2.85187e-06 DD step 38468999 vol min/aver 0.327 load imb.: force 9.2% pme mesh/force 1.103 Step Time 38469000 76938.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47859e+03 2.39986e+04 1.79637e+04 1.93779e+02 3.41439e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59234e+04 -1.87078e+03 -2.60180e+05 5.93828e+02 -1.45484e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48994e+04 -9.05848e+04 1.37488e+06 2.93853e+02 2.41175e+02 Constr. rmsd 2.89861e-06 DD step 38469999 vol min/aver 0.307 load imb.: force 9.6% pme mesh/force 1.117 Step Time 38470000 76940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43912e+03 2.46884e+04 1.79880e+04 1.95889e+02 3.26680e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56173e+04 -2.14315e+03 -2.58920e+05 6.12702e+02 -1.44255e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49904e+04 -8.92648e+04 1.37496e+06 2.94340e+02 -4.12233e+02 Constr. rmsd 3.09539e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38470999 vol min/aver 0.293! load imb.: force 14.9% pme mesh/force 1.069 Step Time 38471000 76942.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36926e+03 2.42625e+04 1.79681e+04 2.18987e+02 3.43191e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57501e+04 -2.32735e+03 -2.58265e+05 6.63056e+02 -1.43929e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49140e+04 -8.90150e+04 1.37487e+06 2.93931e+02 9.29123e+01 Constr. rmsd 3.06036e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 38471999 vol min/aver 0.304! load imb.: force 12.1% pme mesh/force 1.121 Step Time 38472000 76944.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36930e+03 2.45821e+04 1.80514e+04 2.16813e+02 3.42696e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55723e+04 -2.18397e+03 -2.58613e+05 6.35624e+02 -1.43943e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48667e+04 -8.90759e+04 1.37497e+06 2.93678e+02 -1.90988e+01 Constr. rmsd 2.93981e-06 DD step 38472999 vol min/aver 0.309 load imb.: force 11.1% pme mesh/force 1.068 Step Time 38473000 76946.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48486e+03 2.45964e+04 1.81213e+04 1.77865e+02 3.48372e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56809e+04 -2.69684e+03 -2.58544e+05 6.58512e+02 -1.44037e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54674e+04 -8.85700e+04 1.37502e+06 2.96893e+02 -2.81947e+02 Constr. rmsd 3.01815e-06 DD step 38473999 vol min/aver 0.307 load imb.: force 10.1% pme mesh/force 1.054 Step Time 38474000 76948.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54762e+03 2.42447e+04 1.78389e+04 2.06830e+02 3.49884e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57444e+04 -1.88362e+03 -2.59732e+05 6.03137e+02 -1.44932e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53518e+04 -8.95797e+04 1.37504e+06 2.96275e+02 2.26311e+02 Constr. rmsd 3.01816e-06 DD step 38474999 vol min/aver 0.280 load imb.: force 9.5% pme mesh/force 1.098 Step Time 38475000 76950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.19752e+03 2.38448e+04 1.78670e+04 1.91079e+02 3.48365e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59201e+04 -1.87650e+03 -2.59612e+05 6.12922e+02 -1.45372e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55015e+04 -8.98700e+04 1.37503e+06 2.97076e+02 5.59357e+02 Constr. rmsd 3.06939e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38475999 vol min/aver 0.286! load imb.: force 11.5% pme mesh/force 1.112 Step Time 38476000 76952.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38301e+03 2.44018e+04 1.80767e+04 1.69558e+02 3.53601e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56982e+04 -2.96227e+03 -2.58300e+05 5.82489e+02 -1.44414e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45987e+04 -8.98155e+04 1.37511e+06 2.92243e+02 2.16629e+02 Constr. rmsd 2.96625e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 38476999 vol min/aver 0.286! load imb.: force 11.1% pme mesh/force 1.104 Step Time 38477000 76954.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53641e+03 2.42376e+04 1.82567e+04 1.68015e+02 3.44415e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54999e+04 -2.21614e+03 -2.59034e+05 5.96889e+02 -1.44510e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51844e+04 -8.93259e+04 1.37514e+06 2.95378e+02 -2.40756e+02 Constr. rmsd 3.03074e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 38477999 vol min/aver 0.310! load imb.: force 11.4% pme mesh/force 1.071 Step Time 38478000 76956.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46039e+03 2.45067e+04 1.79611e+04 2.17552e+02 3.35969e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56469e+04 -2.08957e+03 -2.59255e+05 5.82724e+02 -1.44610e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50199e+04 -8.95896e+04 1.37515e+06 2.94498e+02 -6.65062e+01 Constr. rmsd 2.92974e-06 DD step 38478999 vol min/aver 0.335 load imb.: force 14.6% pme mesh/force 1.110 Step Time 38479000 76958.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41805e+03 2.42439e+04 1.79971e+04 1.61214e+02 3.58194e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57429e+04 -2.44807e+03 -2.59103e+05 6.53715e+02 -1.44752e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50156e+04 -8.97365e+04 1.37512e+06 2.94475e+02 -9.09324e+01 Constr. rmsd 3.01114e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38479999 vol min/aver 0.329! load imb.: force 11.6% pme mesh/force 1.050 Step Time 38480000 76960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46521e+03 2.44380e+04 1.80208e+04 2.08317e+02 3.39189e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57202e+04 -1.82235e+03 -2.59239e+05 6.16136e+02 -1.44201e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51027e+04 -8.90985e+04 1.37534e+06 2.94941e+02 1.20831e+02 Constr. rmsd 3.05090e-06 DD step 38480999 vol min/aver 0.334 load imb.: force 8.3% pme mesh/force 1.125 Step Time 38481000 76962.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37660e+03 2.43465e+04 1.78213e+04 1.58285e+02 3.36976e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57421e+04 -1.81154e+03 -2.59294e+05 5.77545e+02 -1.44714e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51780e+04 -8.95358e+04 1.37534e+06 2.95344e+02 1.24486e+02 Constr. rmsd 3.03898e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38481999 vol min/aver 0.345! load imb.: force 10.1% pme mesh/force 1.053 Step Time 38482000 76964.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44097e+03 2.40225e+04 1.79906e+04 1.52931e+02 3.35711e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56177e+04 -1.60385e+03 -2.59876e+05 5.96823e+02 -1.45301e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48596e+04 -9.04414e+04 1.37538e+06 2.93640e+02 -5.53081e+01 Constr. rmsd 3.00056e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38482999 vol min/aver 0.313! load imb.: force 9.0% pme mesh/force 1.106 Step Time 38483000 76966.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45421e+03 2.45514e+04 1.79102e+04 1.73483e+02 3.35635e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59677e+04 -2.47339e+03 -2.59391e+05 6.10714e+02 -1.44841e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58209e+04 -8.90199e+04 1.37546e+06 2.98785e+02 -1.18342e+02 Constr. rmsd 2.97987e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38483999 vol min/aver 0.322! load imb.: force 12.4% pme mesh/force 1.087 Step Time 38484000 76968.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59106e+03 2.44688e+04 1.80045e+04 1.90042e+02 3.38187e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55821e+04 -2.76935e+03 -2.57903e+05 6.01399e+02 -1.43853e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48672e+04 -8.89856e+04 1.37568e+06 2.93681e+02 1.69540e+02 Constr. rmsd 2.97241e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 38484999 vol min/aver 0.318! load imb.: force 8.6% pme mesh/force 1.088 Step Time 38485000 76970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42534e+03 2.47253e+04 1.81691e+04 1.83573e+02 3.40132e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56716e+04 -3.04194e+03 -2.57759e+05 5.99033e+02 -1.43626e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54348e+04 -8.81909e+04 1.37568e+06 2.96719e+02 -8.88153e+01 Constr. rmsd 2.94446e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38485999 vol min/aver 0.341! load imb.: force 10.5% pme mesh/force 1.104 Step Time 38486000 76972.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53814e+03 2.45097e+04 1.81134e+04 1.80724e+02 3.49978e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58777e+04 -1.74419e+03 -2.59532e+05 6.13539e+02 -1.43944e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53716e+04 -8.85721e+04 1.37570e+06 2.96381e+02 2.54752e+02 Constr. rmsd 2.95110e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 38486999 vol min/aver 0.320! load imb.: force 12.9% pme mesh/force 1.097 Step Time 38487000 76974.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51244e+03 2.42736e+04 1.79434e+04 1.94032e+02 3.45548e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55005e+04 -2.93885e+03 -2.57893e+05 5.98474e+02 -1.44354e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47000e+04 -8.96541e+04 1.37557e+06 2.92786e+02 2.99658e+02 Constr. rmsd 3.06712e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38487999 vol min/aver 0.336! load imb.: force 9.3% pme mesh/force 1.113 Step Time 38488000 76976.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54758e+03 2.43157e+04 1.77315e+04 1.90429e+02 3.40363e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56621e+04 -2.12551e+03 -2.58889e+05 6.23901e+02 -1.44540e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59773e+04 -8.85627e+04 1.37566e+06 2.99623e+02 2.44233e+02 Constr. rmsd 3.05771e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38488999 vol min/aver 0.338! load imb.: force 10.7% pme mesh/force 1.106 Step Time 38489000 76978.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53192e+03 2.44355e+04 1.80777e+04 1.91772e+02 3.47440e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59350e+04 -2.30814e+03 -2.58886e+05 6.20782e+02 -1.43927e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54210e+04 -8.85059e+04 1.37579e+06 2.96645e+02 4.77662e+02 Constr. rmsd 3.18395e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38489999 vol min/aver 0.327! load imb.: force 10.6% pme mesh/force 1.088 Step Time 38490000 76980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34257e+03 2.42871e+04 1.79217e+04 1.98846e+02 3.47627e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57728e+04 -1.67527e+03 -2.59460e+05 6.12049e+02 -1.44524e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51450e+04 -8.93787e+04 1.37576e+06 2.95168e+02 4.52882e+02 Constr. rmsd 3.02704e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38490999 vol min/aver 0.322! load imb.: force 11.1% pme mesh/force 1.081 Step Time 38491000 76982.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40450e+03 2.41905e+04 1.79867e+04 2.22236e+02 3.49451e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59936e+04 -2.83652e+03 -2.58505e+05 6.00069e+02 -1.44449e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57052e+04 -8.87438e+04 1.37569e+06 2.98166e+02 2.79611e+02 Constr. rmsd 2.98712e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38491999 vol min/aver 0.308! load imb.: force 13.0% pme mesh/force 1.090 Step Time 38492000 76984.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42991e+03 2.41158e+04 1.79815e+04 1.61933e+02 3.45383e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58624e+04 -2.07559e+03 -2.59090e+05 6.10223e+02 -1.44550e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55496e+04 -8.90000e+04 1.37572e+06 2.97333e+02 -3.53677e+01 Constr. rmsd 3.03386e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38492999 vol min/aver 0.310! load imb.: force 14.4% pme mesh/force 1.121 Step Time 38493000 76986.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52830e+03 2.45388e+04 1.80054e+04 1.87268e+02 3.41955e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54701e+04 -2.58952e+03 -2.57929e+05 6.08943e+02 -1.43761e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57219e+04 -8.80387e+04 1.37576e+06 2.98255e+02 -1.61236e+02 Constr. rmsd 3.00568e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38493999 vol min/aver 0.300! load imb.: force 11.9% pme mesh/force 1.100 Step Time 38494000 76988.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55119e+03 2.42568e+04 1.80102e+04 1.97571e+02 3.52645e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56760e+04 -2.62779e+03 -2.58457e+05 6.20891e+02 -1.44245e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55077e+04 -8.87377e+04 1.37578e+06 2.97109e+02 -1.54480e+01 Constr. rmsd 2.99898e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38494999 vol min/aver 0.300! load imb.: force 11.2% pme mesh/force 1.059 Step Time 38495000 76990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59934e+03 2.42509e+04 1.78266e+04 1.49792e+02 3.44773e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54004e+04 -2.56858e+03 -2.58224e+05 6.08666e+02 -1.44509e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59411e+04 -8.85683e+04 1.37585e+06 2.99429e+02 -1.59590e+02 Constr. rmsd 3.21798e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38495999 vol min/aver 0.306! load imb.: force 11.0% pme mesh/force 1.078 Step Time 38496000 76992.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40376e+03 2.41471e+04 1.78554e+04 2.03466e+02 3.42055e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55749e+04 -2.04535e+03 -2.58914e+05 6.19936e+02 -1.44734e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58104e+04 -8.89240e+04 1.37592e+06 2.98730e+02 2.35884e+02 Constr. rmsd 2.99846e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38496999 vol min/aver 0.301! load imb.: force 10.0% pme mesh/force 1.110 Step Time 38497000 76994.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62805e+03 2.42225e+04 1.79648e+04 1.36977e+02 3.42710e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57425e+04 -2.54176e+03 -2.58236e+05 6.13326e+02 -1.44042e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55986e+04 -8.84434e+04 1.37597e+06 2.97596e+02 -5.09021e+01 Constr. rmsd 2.92514e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38497999 vol min/aver 0.312! load imb.: force 10.5% pme mesh/force 1.117 Step Time 38498000 76996.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52314e+03 2.43838e+04 1.78542e+04 1.52970e+02 3.40699e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57525e+04 -3.43718e+03 -2.56966e+05 6.19577e+02 -1.43710e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56253e+04 -8.80844e+04 1.37603e+06 2.97739e+02 -3.40116e+02 Constr. rmsd 2.93409e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38498999 vol min/aver 0.323! load imb.: force 9.6% pme mesh/force 1.063 Step Time 38499000 76998.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28424e+03 2.46605e+04 1.79176e+04 2.59079e+02 3.41272e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58105e+04 -2.06391e+03 -2.58754e+05 6.34543e+02 -1.43838e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50860e+04 -8.87524e+04 1.37614e+06 2.94852e+02 3.32696e+02 Constr. rmsd 2.96363e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38499999 vol min/aver 0.335! load imb.: force 10.6% pme mesh/force 1.112 Step Time 38500000 77000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54139e+03 2.39467e+04 1.77721e+04 2.06427e+02 3.41317e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58144e+04 -2.64998e+03 -2.59170e+05 6.06598e+02 -1.45520e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52084e+04 -9.03112e+04 1.37606e+06 2.95507e+02 -1.58089e+02 Constr. rmsd 2.97960e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38500999 vol min/aver 0.315! load imb.: force 10.9% pme mesh/force 1.091 Step Time 38501000 77002.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26778e+03 2.39433e+04 1.78707e+04 1.68282e+02 3.35809e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59404e+04 -2.43314e+03 -2.59362e+05 5.96264e+02 -1.45650e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51756e+04 -9.04745e+04 1.37603e+06 2.95331e+02 -3.67035e+02 Constr. rmsd 2.96846e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38501999 vol min/aver 0.314! load imb.: force 11.9% pme mesh/force 1.090 Step Time 38502000 77004.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45684e+03 2.40083e+04 1.77929e+04 2.12854e+02 3.50880e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59297e+04 -2.92475e+03 -2.58371e+05 5.72652e+02 -1.44813e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47177e+04 -9.00956e+04 1.37605e+06 2.92880e+02 8.93141e+01 Constr. rmsd 2.94147e-06 DD step 38502999 vol min/aver 0.336 load imb.: force 12.0% pme mesh/force 1.086 Step Time 38503000 77006.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36604e+03 2.40949e+04 1.77314e+04 1.95560e+02 3.38165e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61547e+04 -3.11133e+03 -2.57649e+05 5.90469e+02 -1.44245e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48428e+04 -8.94025e+04 1.37620e+06 2.93550e+02 -3.04972e+02 Constr. rmsd 2.95342e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 38503999 vol min/aver 0.361! load imb.: force 11.2% pme mesh/force 1.153 Step Time 38504000 77008.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48177e+03 2.46616e+04 1.79709e+04 1.82534e+02 3.41374e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57347e+04 -2.41041e+03 -2.58093e+05 6.36345e+02 -1.43421e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57378e+04 -8.76836e+04 1.37624e+06 2.98341e+02 -8.55688e+01 Constr. rmsd 2.95415e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38504999 vol min/aver 0.358! load imb.: force 11.5% pme mesh/force 1.058 Step Time 38505000 77010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71517e+03 2.45608e+04 1.79284e+04 1.85621e+02 3.54145e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59685e+04 -2.09316e+03 -2.58788e+05 6.09112e+02 -1.43372e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50920e+04 -8.82800e+04 1.37630e+06 2.94884e+02 -2.24566e+02 Constr. rmsd 2.87607e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38505999 vol min/aver 0.349! load imb.: force 10.5% pme mesh/force 1.054 Step Time 38506000 77012.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51944e+03 2.40092e+04 1.77751e+04 1.87681e+02 3.38060e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58048e+04 -1.96179e+03 -2.58847e+05 6.17225e+02 -1.44515e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51020e+04 -8.94130e+04 1.37634e+06 2.94937e+02 3.49782e+02 Constr. rmsd 2.92842e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 38506999 vol min/aver 0.347! load imb.: force 9.6% pme mesh/force 1.100 Step Time 38507000 77014.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52566e+03 2.39426e+04 1.78840e+04 1.62369e+02 3.46299e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58228e+04 -2.25545e+03 -2.58975e+05 6.18862e+02 -1.44811e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54468e+04 -8.93640e+04 1.37643e+06 2.96783e+02 3.83064e+02 Constr. rmsd 3.11549e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38507999 vol min/aver 0.346! load imb.: force 8.6% pme mesh/force 1.111 Step Time 38508000 77016.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44132e+03 2.39253e+04 1.79500e+04 1.62156e+02 3.52575e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58886e+04 -2.74766e+03 -2.58454e+05 6.25550e+02 -1.44683e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54309e+04 -8.92518e+04 1.37641e+06 2.96698e+02 1.87711e+02 Constr. rmsd 3.13612e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38508999 vol min/aver 0.364! load imb.: force 9.8% pme mesh/force 1.099 Step Time 38509000 77018.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49281e+03 2.46287e+04 1.80459e+04 1.87641e+02 3.40593e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60093e+04 -2.23047e+03 -2.59095e+05 6.24491e+02 -1.43931e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52145e+04 -8.87162e+04 1.37646e+06 2.95540e+02 1.57497e+02 Constr. rmsd 2.94633e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 38509999 vol min/aver 0.369! load imb.: force 10.0% pme mesh/force 1.107 Step Time 38510000 77020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51310e+03 2.44715e+04 1.80416e+04 2.21496e+02 3.45247e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58485e+04 -2.73180e+03 -2.58098e+05 6.24590e+02 -1.43656e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52713e+04 -8.83849e+04 1.37640e+06 2.95844e+02 5.37135e+01 Constr. rmsd 2.98422e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 38510999 vol min/aver 0.347! load imb.: force 10.4% pme mesh/force 1.092 Step Time 38511000 77022.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49104e+03 2.43858e+04 1.79491e+04 1.80105e+02 3.53125e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58231e+04 -1.93966e+03 -2.59230e+05 6.46041e+02 -1.44163e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57859e+04 -8.83769e+04 1.37637e+06 2.98598e+02 1.00485e+02 Constr. rmsd 2.93287e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38511999 vol min/aver 0.331! load imb.: force 8.4% pme mesh/force 1.075 Step Time 38512000 77024.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51026e+03 2.42035e+04 1.79188e+04 1.96323e+02 3.52289e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59151e+04 -1.87329e+03 -2.59872e+05 6.57218e+02 -1.44821e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55042e+04 -8.93169e+04 1.37662e+06 2.97090e+02 8.13149e+02 Constr. rmsd 2.93586e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38512999 vol min/aver 0.337! load imb.: force 10.0% pme mesh/force 1.076 Step Time 38513000 77026.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71606e+03 2.44260e+04 1.80082e+04 1.88196e+02 3.34532e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57144e+04 -2.38758e+03 -2.58491e+05 6.36644e+02 -1.43844e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55697e+04 -8.82741e+04 1.37667e+06 2.97441e+02 2.11593e+02 Constr. rmsd 2.98820e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38513999 vol min/aver 0.344! load imb.: force 10.3% pme mesh/force 1.115 Step Time 38514000 77028.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50415e+03 2.45202e+04 1.79025e+04 2.09106e+02 3.44810e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60152e+04 -2.68374e+03 -2.58821e+05 6.39265e+02 -1.44266e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54513e+04 -8.88149e+04 1.37661e+06 2.96807e+02 -1.38549e+02 Constr. rmsd 2.92731e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 38514999 vol min/aver 0.304! load imb.: force 13.0% pme mesh/force 1.091 Step Time 38515000 77030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41282e+03 2.44142e+04 1.79887e+04 1.68246e+02 3.45824e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58641e+04 -2.32038e+03 -2.58355e+05 6.50500e+02 -1.43718e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49513e+04 -8.87670e+04 1.37667e+06 2.94131e+02 3.81031e+02 Constr. rmsd 3.20807e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38515999 vol min/aver 0.315! load imb.: force 8.0% pme mesh/force 1.088 Step Time 38516000 77032.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52257e+03 2.44706e+04 1.79920e+04 1.75571e+02 3.49693e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59208e+04 -1.85528e+03 -2.59454e+05 6.21463e+02 -1.44109e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59460e+04 -8.81634e+04 1.37667e+06 2.99455e+02 4.13341e+02 Constr. rmsd 3.15642e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38516999 vol min/aver 0.325! load imb.: force 8.8% pme mesh/force 1.115 Step Time 38517000 77034.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56523e+03 2.40919e+04 1.79490e+04 1.65886e+02 3.45241e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60501e+04 -2.33598e+03 -2.59152e+05 6.24568e+02 -1.44589e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54568e+04 -8.91324e+04 1.37670e+06 2.96837e+02 -1.26977e+02 Constr. rmsd 3.14016e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38517999 vol min/aver 0.304! load imb.: force 11.7% pme mesh/force 1.115 Step Time 38518000 77036.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55512e+03 2.41809e+04 1.79611e+04 1.83483e+02 3.50351e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59915e+04 -1.63516e+03 -2.59390e+05 5.99875e+02 -1.44050e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56428e+04 -8.84074e+04 1.37662e+06 2.97832e+02 3.35905e+02 Constr. rmsd 3.00143e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38518999 vol min/aver 0.299! load imb.: force 14.4% pme mesh/force 1.080 Step Time 38519000 77038.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48794e+03 2.38664e+04 1.78124e+04 1.83923e+02 3.45812e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57602e+04 -1.88014e+03 -2.59335e+05 5.76670e+02 -1.45070e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50099e+04 -9.00596e+04 1.37657e+06 2.94445e+02 3.18124e+02 Constr. rmsd 3.10662e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 38519999 vol min/aver 0.316! load imb.: force 9.2% pme mesh/force 1.099 Step Time 38520000 77040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46676e+03 2.41760e+04 1.77262e+04 1.39329e+02 3.31429e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59030e+04 -2.46098e+03 -2.59329e+05 6.19922e+02 -1.45444e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54757e+04 -8.99685e+04 1.37662e+06 2.96938e+02 -3.04452e+02 Constr. rmsd 3.01727e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 38520999 vol min/aver 0.327! load imb.: force 10.7% pme mesh/force 1.108 Step Time 38521000 77042.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47754e+03 2.43280e+04 1.79420e+04 2.03267e+02 3.53142e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60071e+04 -2.86335e+03 -2.58161e+05 5.65774e+02 -1.43970e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50512e+04 -8.89184e+04 1.37676e+06 2.94665e+02 -3.34718e+02 Constr. rmsd 2.96263e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38521999 vol min/aver 0.324! load imb.: force 9.8% pme mesh/force 1.110 Step Time 38522000 77044.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54528e+03 2.42448e+04 1.81117e+04 1.90806e+02 3.54672e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59002e+04 -2.60144e+03 -2.58495e+05 6.19471e+02 -1.43938e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55641e+04 -8.83738e+04 1.37674e+06 2.97411e+02 -1.93603e+01 Constr. rmsd 3.08298e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 38522999 vol min/aver 0.332! load imb.: force 12.8% pme mesh/force 1.091 Step Time 38523000 77046.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43568e+03 2.41582e+04 1.79619e+04 1.87830e+02 3.54474e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59878e+04 -2.38400e+03 -2.59056e+05 6.03111e+02 -1.44560e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51014e+04 -8.94589e+04 1.37701e+06 2.94934e+02 -7.27661e+01 Constr. rmsd 2.89652e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38523999 vol min/aver 0.334! load imb.: force 7.9% pme mesh/force 1.100 Step Time 38524000 77048.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60254e+03 2.41910e+04 1.79293e+04 1.65182e+02 3.36926e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57151e+04 -2.96213e+03 -2.57973e+05 6.20943e+02 -1.44342e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57536e+04 -8.85881e+04 1.37708e+06 2.98425e+02 -6.76589e+02 Constr. rmsd 3.07734e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38524999 vol min/aver 0.335! load imb.: force 11.7% pme mesh/force 1.092 Step Time 38525000 77050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37237e+03 2.45089e+04 1.79701e+04 1.87073e+02 3.33965e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58567e+04 -2.24269e+03 -2.58605e+05 6.33942e+02 -1.43979e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61067e+04 -8.78727e+04 1.37703e+06 3.00315e+02 2.05924e+02 Constr. rmsd 3.07206e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 38525999 vol min/aver 0.331! load imb.: force 10.4% pme mesh/force 1.098 Step Time 38526000 77052.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27190e+03 2.44679e+04 1.79756e+04 1.91581e+02 3.53249e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60247e+04 -2.69863e+03 -2.58016e+05 6.35799e+02 -1.43615e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61134e+04 -8.75017e+04 1.37686e+06 3.00351e+02 1.36469e+02 Constr. rmsd 3.09048e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38526999 vol min/aver 0.350! load imb.: force 10.3% pme mesh/force 1.105 Step Time 38527000 77054.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59415e+03 2.41070e+04 1.78289e+04 1.67387e+02 3.42904e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59504e+04 -2.42140e+03 -2.58072e+05 6.04828e+02 -1.43812e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58957e+04 -8.79164e+04 1.37698e+06 2.99186e+02 -3.14403e+01 Constr. rmsd 3.04204e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38527999 vol min/aver 0.332! load imb.: force 8.7% pme mesh/force 1.075 Step Time 38528000 77056.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42689e+03 2.42923e+04 1.80025e+04 1.72539e+02 3.53632e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59767e+04 -2.11092e+03 -2.58541e+05 6.21576e+02 -1.43623e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53476e+04 -8.82754e+04 1.37701e+06 2.96252e+02 -1.81742e+02 Constr. rmsd 2.96270e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38528999 vol min/aver 0.346! load imb.: force 11.0% pme mesh/force 1.078 Step Time 38529000 77058.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70332e+03 2.45705e+04 1.79711e+04 1.88607e+02 3.39769e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57672e+04 -2.39411e+03 -2.58034e+05 6.27475e+02 -1.43202e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55514e+04 -8.76508e+04 1.37717e+06 2.97343e+02 -2.97721e+02 Constr. rmsd 3.10605e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 38529999 vol min/aver 0.323! load imb.: force 10.8% pme mesh/force 1.064 Step Time 38530000 77060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41390e+03 2.41005e+04 1.77449e+04 1.87145e+02 3.48862e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58957e+04 -2.24427e+03 -2.58655e+05 6.15278e+02 -1.44453e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55376e+04 -8.89151e+04 1.37703e+06 2.97269e+02 2.64592e+02 Constr. rmsd 2.95980e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38530999 vol min/aver 0.311! load imb.: force 9.1% pme mesh/force 1.068 Step Time 38531000 77062.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31968e+03 2.44070e+04 1.79477e+04 1.64445e+02 3.37652e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57933e+04 -1.70408e+03 -2.58981e+05 6.43495e+02 -1.44033e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46875e+04 -8.93456e+04 1.37712e+06 2.92719e+02 5.27131e+01 Constr. rmsd 2.96334e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38531999 vol min/aver 0.311! load imb.: force 13.5% pme mesh/force 1.091 Step Time 38532000 77064.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41641e+03 2.43617e+04 1.79743e+04 1.81513e+02 3.36806e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58760e+04 -2.35656e+03 -2.58776e+05 5.80405e+02 -1.44374e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59827e+04 -8.83918e+04 1.37717e+06 2.99652e+02 -2.53791e+02 Constr. rmsd 3.13807e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38532999 vol min/aver 0.303! load imb.: force 11.3% pme mesh/force 1.044 Step Time 38533000 77066.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62087e+03 2.45518e+04 1.77834e+04 2.15403e+02 3.39599e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57600e+04 -2.09963e+03 -2.58068e+05 5.70116e+02 -1.43270e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60171e+04 -8.72532e+04 1.37723e+06 2.99836e+02 5.70429e+02 Constr. rmsd 3.02280e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38533999 vol min/aver 0.332! load imb.: force 9.5% pme mesh/force 1.075 Step Time 38534000 77068.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53817e+03 2.44677e+04 1.78840e+04 1.95635e+02 3.50127e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58324e+04 -2.48547e+03 -2.58171e+05 6.05576e+02 -1.43632e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54291e+04 -8.82030e+04 1.37735e+06 2.96688e+02 7.91932e+01 Constr. rmsd 2.99014e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38534999 vol min/aver 0.327! load imb.: force 10.6% pme mesh/force 1.044 Step Time 38535000 77070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36897e+03 2.44717e+04 1.77444e+04 1.74318e+02 3.48769e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56712e+04 -1.87755e+03 -2.59744e+05 6.00138e+02 -1.45103e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53318e+04 -8.97711e+04 1.37753e+06 2.96168e+02 3.39046e+02 Constr. rmsd 3.03359e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38535999 vol min/aver 0.333! load imb.: force 10.3% pme mesh/force 1.056 Step Time 38536000 77072.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55226e+03 2.40487e+04 1.80026e+04 1.42756e+02 3.41218e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55331e+04 -2.63393e+03 -2.58118e+05 5.84022e+02 -1.44477e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46191e+04 -8.98575e+04 1.37752e+06 2.92353e+02 -2.86209e+02 Constr. rmsd 2.95836e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38536999 vol min/aver 0.357! load imb.: force 9.5% pme mesh/force 1.075 Step Time 38537000 77074.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58224e+03 2.46290e+04 1.77550e+04 1.90954e+02 3.38224e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57325e+04 -2.22222e+03 -2.59124e+05 5.76469e+02 -1.44498e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49891e+04 -8.95089e+04 1.37768e+06 2.94333e+02 -1.77557e+02 Constr. rmsd 3.02463e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38537999 vol min/aver 0.373! load imb.: force 8.5% pme mesh/force 1.079 Step Time 38538000 77076.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70361e+03 2.40111e+04 1.79501e+04 1.67416e+02 3.43061e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57270e+04 -2.39241e+03 -2.58685e+05 5.90586e+02 -1.44497e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55350e+04 -8.89615e+04 1.37759e+06 2.97255e+02 1.33221e+02 Constr. rmsd 3.07102e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38538999 vol min/aver 0.356! load imb.: force 10.2% pme mesh/force 1.079 Step Time 38539000 77078.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46073e+03 2.45648e+04 1.77867e+04 1.74298e+02 3.40358e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58609e+04 -2.43058e+03 -2.59091e+05 6.45558e+02 -1.44625e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49748e+04 -8.96504e+04 1.37759e+06 2.94257e+02 -3.13406e+02 Constr. rmsd 3.04334e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38539999 vol min/aver 0.356! load imb.: force 11.3% pme mesh/force 1.038 Step Time 38540000 77080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44681e+03 2.44092e+04 1.79074e+04 1.49469e+02 3.46806e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58560e+04 -2.64960e+03 -2.58169e+05 6.49483e+02 -1.43932e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55406e+04 -8.83916e+04 1.37774e+06 2.97285e+02 -9.36910e+01 Constr. rmsd 3.01182e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38540999 vol min/aver 0.344! load imb.: force 13.4% pme mesh/force 1.070 Step Time 38541000 77082.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55300e+03 2.45871e+04 1.79292e+04 1.70054e+02 3.41733e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53585e+04 -3.01541e+03 -2.57371e+05 6.44505e+02 -1.43727e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49259e+04 -8.88010e+04 1.37771e+06 2.93995e+02 -1.31356e+02 Constr. rmsd 2.96812e-06 DD step 38541999 vol min/aver 0.347 load imb.: force 10.5% pme mesh/force 1.075 Step Time 38542000 77084.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62311e+03 2.45543e+04 1.77509e+04 1.91831e+02 3.37671e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55096e+04 -1.95150e+03 -2.58616e+05 5.85279e+02 -1.43976e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47194e+04 -8.92569e+04 1.37767e+06 2.92889e+02 -1.74754e+02 Constr. rmsd 2.90337e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38542999 vol min/aver 0.366! load imb.: force 8.0% pme mesh/force 1.106 Step Time 38543000 77086.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66790e+03 2.43410e+04 1.78708e+04 1.94648e+02 3.53689e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59126e+04 -2.51466e+03 -2.58117e+05 5.91986e+02 -1.43515e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57090e+04 -8.78064e+04 1.37773e+06 2.98187e+02 -4.39230e+01 Constr. rmsd 3.06382e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38543999 vol min/aver 0.338! load imb.: force 8.4% pme mesh/force 1.091 Step Time 38544000 77088.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42499e+03 2.44309e+04 1.78152e+04 2.16132e+02 3.54217e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59037e+04 -2.92155e+03 -2.58253e+05 6.30874e+02 -1.44210e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48962e+04 -8.93141e+04 1.37772e+06 2.93836e+02 -2.97998e+01 Constr. rmsd 3.07611e-06 DD step 38544999 vol min/aver 0.365 load imb.: force 8.4% pme mesh/force 1.124 Step Time 38545000 77090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29729e+03 2.44503e+04 1.78812e+04 1.86187e+02 3.51256e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55769e+04 -2.41618e+03 -2.58276e+05 6.29223e+02 -1.44159e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47779e+04 -8.93810e+04 1.37784e+06 2.93203e+02 3.33535e+02 Constr. rmsd 2.96374e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38545999 vol min/aver 0.342! load imb.: force 12.4% pme mesh/force 1.104 Step Time 38546000 77092.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38427e+03 2.44135e+04 1.78128e+04 1.74776e+02 3.47342e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56197e+04 -2.12257e+03 -2.59446e+05 5.86813e+02 -1.45103e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49201e+04 -9.01833e+04 1.37796e+06 2.93964e+02 1.60606e+02 Constr. rmsd 3.04156e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38546999 vol min/aver 0.356! load imb.: force 10.1% pme mesh/force 1.055 Step Time 38547000 77094.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32498e+03 2.43843e+04 1.78304e+04 1.98001e+02 3.54147e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57784e+04 -2.74522e+03 -2.58551e+05 5.82946e+02 -1.44656e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47941e+04 -8.98614e+04 1.37810e+06 2.93290e+02 2.89611e+02 Constr. rmsd 3.18981e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38547999 vol min/aver 0.345! load imb.: force 11.9% pme mesh/force 1.065 Step Time 38548000 77096.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54115e+03 2.41477e+04 1.78969e+04 1.68577e+02 3.36655e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55524e+04 -2.32276e+03 -2.58561e+05 5.88604e+02 -1.44622e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50482e+04 -8.95735e+04 1.37795e+06 2.94649e+02 -2.67523e+02 Constr. rmsd 2.77061e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38548999 vol min/aver 0.368! load imb.: force 8.8% pme mesh/force 1.084 Step Time 38549000 77098.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53256e+03 2.42529e+04 1.80342e+04 1.98342e+02 3.50830e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57125e+04 -2.90491e+03 -2.58575e+05 6.01565e+02 -1.44640e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45931e+04 -9.00464e+04 1.37803e+06 2.92214e+02 -1.08142e+02 Constr. rmsd 2.93629e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38549999 vol min/aver 0.357! load imb.: force 11.1% pme mesh/force 1.075 Step Time 38550000 77100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54453e+03 2.44116e+04 1.79118e+04 1.69117e+02 3.40554e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54181e+04 -2.27186e+03 -2.57998e+05 6.18221e+02 -1.43791e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49345e+04 -8.88563e+04 1.37810e+06 2.94041e+02 -2.46730e+02 Constr. rmsd 2.94092e-06 DD step 38550999 vol min/aver 0.340 load imb.: force 10.1% pme mesh/force 1.066 Step Time 38551000 77102.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42877e+03 2.44894e+04 1.78002e+04 2.34831e+02 3.55847e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55833e+04 -2.51445e+03 -2.57831e+05 6.38254e+02 -1.43612e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51638e+04 -8.84486e+04 1.37808e+06 2.95268e+02 3.25831e+02 Constr. rmsd 2.93225e-06 DD step 38551999 vol min/aver 0.339 load imb.: force 13.5% pme mesh/force 1.082 Step Time 38552000 77104.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37378e+03 2.43010e+04 1.76955e+04 1.88280e+02 3.46692e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54058e+04 -1.95204e+03 -2.59403e+05 6.01218e+02 -1.45322e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52099e+04 -9.01125e+04 1.37806e+06 2.95515e+02 2.88042e+02 Constr. rmsd 2.96170e-06 DD step 38552999 vol min/aver 0.342 load imb.: force 10.2% pme mesh/force 1.108 Step Time 38553000 77106.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43355e+03 2.47901e+04 1.78462e+04 1.97827e+02 3.51749e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56583e+04 -1.90179e+03 -2.59508e+05 6.33197e+02 -1.44333e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58724e+04 -8.84604e+04 1.37803e+06 2.99061e+02 -2.53443e+01 Constr. rmsd 3.04693e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38553999 vol min/aver 0.315! load imb.: force 9.8% pme mesh/force 1.045 Step Time 38554000 77108.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45019e+03 2.44546e+04 1.77298e+04 1.87333e+02 3.49387e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55062e+04 -1.51902e+03 -2.59289e+05 6.21492e+02 -1.44365e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55357e+04 -8.88291e+04 1.37817e+06 2.97259e+02 4.36844e+02 Constr. rmsd 3.03769e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38554999 vol min/aver 0.313! load imb.: force 12.0% pme mesh/force 1.052 Step Time 38555000 77110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56846e+03 2.44270e+04 1.80719e+04 2.23707e+02 3.52729e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56130e+04 -2.08434e+03 -2.58698e+05 6.30592e+02 -1.43720e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52065e+04 -8.85139e+04 1.37814e+06 2.95497e+02 3.67722e+02 Constr. rmsd 2.99438e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38555999 vol min/aver 0.308! load imb.: force 9.3% pme mesh/force 1.053 Step Time 38556000 77112.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44290e+03 2.45008e+04 1.79140e+04 1.73789e+02 3.38725e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53692e+04 -2.05713e+03 -2.58725e+05 5.93876e+02 -1.44401e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59156e+04 -8.84850e+04 1.37821e+06 2.99292e+02 -4.30594e+01 Constr. rmsd 3.13345e-06 DD step 38556999 vol min/aver 0.324 load imb.: force 11.6% pme mesh/force 1.028 Step Time 38557000 77114.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48882e+03 2.44331e+04 1.79106e+04 2.15240e+02 3.47966e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59755e+04 -2.27664e+03 -2.59001e+05 6.12213e+02 -1.44162e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52665e+04 -8.88957e+04 1.37830e+06 2.95818e+02 -1.74470e+02 Constr. rmsd 3.08046e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38557999 vol min/aver 0.333! load imb.: force 9.2% pme mesh/force 1.048 Step Time 38558000 77116.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36083e+03 2.47026e+04 1.79239e+04 1.54361e+02 3.46783e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58335e+04 -3.02104e+03 -2.57914e+05 6.04515e+02 -1.43888e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56307e+04 -8.82572e+04 1.37849e+06 2.97767e+02 1.35105e+02 Constr. rmsd 2.98914e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 38558999 vol min/aver 0.341! load imb.: force 12.9% pme mesh/force 1.081 Step Time 38559000 77118.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42643e+03 2.44561e+04 1.78463e+04 1.79653e+02 3.43447e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57350e+04 -1.88258e+03 -2.59024e+05 5.84278e+02 -1.44245e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62488e+04 -8.79958e+04 1.37832e+06 3.01076e+02 4.85230e+02 Constr. rmsd 3.06954e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 38559999 vol min/aver 0.335! load imb.: force 10.4% pme mesh/force 1.063 Step Time 38560000 77120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52715e+03 2.42703e+04 1.79483e+04 1.93495e+02 3.45097e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55703e+04 -2.24696e+03 -2.58771e+05 6.09141e+02 -1.44449e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57069e+04 -8.87418e+04 1.37848e+06 2.98175e+02 -2.33884e+02 Constr. rmsd 3.02137e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38560999 vol min/aver 0.346! load imb.: force 9.4% pme mesh/force 1.075 Step Time 38561000 77122.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45188e+03 2.40240e+04 1.79563e+04 1.94950e+02 3.41398e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54035e+04 -1.65231e+03 -2.60124e+05 5.77356e+02 -1.45755e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56152e+04 -9.01395e+04 1.37843e+06 2.97684e+02 -2.58837e+01 Constr. rmsd 3.00011e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38561999 vol min/aver 0.334! load imb.: force 11.9% pme mesh/force 1.059 Step Time 38562000 77124.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39496e+03 2.43747e+04 1.78665e+04 1.96104e+02 3.46159e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55559e+04 -2.06886e+03 -2.59201e+05 6.29767e+02 -1.44790e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58549e+04 -8.89350e+04 1.37859e+06 2.98967e+02 3.85799e+02 Constr. rmsd 2.92697e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38562999 vol min/aver 0.336! load imb.: force 9.0% pme mesh/force 1.124 Step Time 38563000 77126.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53510e+03 2.39444e+04 1.79083e+04 2.13123e+02 3.44585e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59124e+04 -2.45297e+03 -2.59541e+05 6.30730e+02 -1.45405e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49452e+04 -9.04594e+04 1.37871e+06 2.94098e+02 -2.52369e+02 Constr. rmsd 3.08174e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38563999 vol min/aver 0.333! load imb.: force 11.7% pme mesh/force 1.076 Step Time 38564000 77128.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67159e+03 2.44808e+04 1.76575e+04 1.72729e+02 3.29391e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57476e+04 -2.17846e+03 -2.59392e+05 6.14324e+02 -1.44932e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47136e+04 -9.02185e+04 1.37889e+06 2.92859e+02 -4.21073e+01 Constr. rmsd 3.04396e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 38564999 vol min/aver 0.341! load imb.: force 12.5% pme mesh/force 1.132 Step Time 38565000 77130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43804e+03 2.44492e+04 1.79051e+04 2.07530e+02 3.50157e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55937e+04 -2.22669e+03 -2.59710e+05 6.54709e+02 -1.45187e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47398e+04 -9.04470e+04 1.37878e+06 2.92999e+02 2.77058e+02 Constr. rmsd 2.94972e-06 DD step 38565999 vol min/aver 0.338 load imb.: force 12.5% pme mesh/force 1.075 Step Time 38566000 77132.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41233e+03 2.45893e+04 1.80631e+04 2.08704e+02 3.43604e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57726e+04 -1.51128e+03 -2.59806e+05 6.16519e+02 -1.44219e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54060e+04 -8.88132e+04 1.37875e+06 2.96565e+02 1.37462e+02 Constr. rmsd 2.83417e-06 DD step 38566999 vol min/aver 0.324 load imb.: force 9.3% pme mesh/force 1.070 Step Time 38567000 77134.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55150e+03 2.44337e+04 1.78642e+04 1.62267e+02 3.31922e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57908e+04 -2.74152e+03 -2.58409e+05 5.73207e+02 -1.44455e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57078e+04 -8.87474e+04 1.37862e+06 2.98180e+02 -2.67797e+01 Constr. rmsd 3.09692e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38567999 vol min/aver 0.351! load imb.: force 7.6% pme mesh/force 1.147 Step Time 38568000 77136.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47594e+03 2.41126e+04 1.77024e+04 1.64415e+02 3.50028e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58826e+04 -2.23733e+03 -2.58950e+05 5.99711e+02 -1.44749e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53380e+04 -8.94109e+04 1.37859e+06 2.96201e+02 2.84952e+02 Constr. rmsd 2.98479e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38568999 vol min/aver 0.341! load imb.: force 13.5% pme mesh/force 1.060 Step Time 38569000 77138.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68080e+03 2.45714e+04 1.78491e+04 1.72090e+02 3.33161e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57082e+04 -2.33568e+03 -2.59560e+05 6.35272e+02 -1.44948e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54908e+04 -8.94567e+04 1.37866e+06 2.97019e+02 -2.43047e+02 Constr. rmsd 2.93479e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38569999 vol min/aver 0.333! load imb.: force 14.2% pme mesh/force 1.059 Step Time 38570000 77140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56431e+03 2.41984e+04 1.80012e+04 1.82287e+02 3.43946e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57294e+04 -2.38897e+03 -2.59574e+05 6.36868e+02 -1.45211e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52885e+04 -8.99228e+04 1.37891e+06 2.95936e+02 1.16057e+02 Constr. rmsd 2.99887e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38570999 vol min/aver 0.322! load imb.: force 13.3% pme mesh/force 1.105 Step Time 38571000 77142.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52398e+03 2.50266e+04 1.78997e+04 2.17560e+02 3.39534e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55227e+04 -2.16559e+03 -2.59002e+05 6.15779e+02 -1.43966e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43179e+04 -8.96483e+04 1.37902e+06 2.90741e+02 -2.65623e+02 Constr. rmsd 3.01403e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38571999 vol min/aver 0.329! load imb.: force 11.3% pme mesh/force 1.085 Step Time 38572000 77144.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64120e+03 2.41304e+04 1.80561e+04 2.00256e+02 3.51052e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56509e+04 -1.77826e+03 -2.59921e+05 6.23560e+02 -1.44886e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50507e+04 -8.98356e+04 1.37892e+06 2.94663e+02 3.69462e+02 Constr. rmsd 2.98624e-06 DD step 38572999 vol min/aver 0.329 load imb.: force 11.3% pme mesh/force 1.127 Step Time 38573000 77146.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66163e+03 2.44217e+04 1.79609e+04 2.07291e+02 3.46818e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55624e+04 -2.57999e+03 -2.58679e+05 6.04233e+02 -1.44373e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49144e+04 -8.94584e+04 1.37885e+06 2.93933e+02 8.55207e+01 Constr. rmsd 3.09265e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38573999 vol min/aver 0.328! load imb.: force 10.7% pme mesh/force 1.060 Step Time 38574000 77148.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40881e+03 2.43500e+04 1.78110e+04 1.98140e+02 3.37877e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55432e+04 -1.85946e+03 -2.58953e+05 6.16447e+02 -1.44506e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50159e+04 -8.94901e+04 1.37879e+06 2.94477e+02 -3.51559e+02 Constr. rmsd 3.09717e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38574999 vol min/aver 0.335! load imb.: force 10.1% pme mesh/force 1.126 Step Time 38575000 77150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58590e+03 2.42798e+04 1.79466e+04 1.61803e+02 3.57558e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58280e+04 -2.56246e+03 -2.58816e+05 6.32744e+02 -1.44368e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55352e+04 -8.88331e+04 1.37893e+06 2.97256e+02 3.38758e+02 Constr. rmsd 3.02554e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38575999 vol min/aver 0.317! load imb.: force 11.9% pme mesh/force 1.078 Step Time 38576000 77152.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48870e+03 2.43232e+04 1.79156e+04 1.72891e+02 3.39812e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57474e+04 -2.17525e+03 -2.58804e+05 6.03396e+02 -1.44330e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51243e+04 -8.92056e+04 1.37897e+06 2.95057e+02 5.12058e+02 Constr. rmsd 2.94913e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38576999 vol min/aver 0.316! load imb.: force 9.0% pme mesh/force 1.101 Step Time 38577000 77154.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70144e+03 2.44729e+04 1.77975e+04 1.99795e+02 3.44210e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56392e+04 -3.00832e+03 -2.58268e+05 6.37046e+02 -1.44387e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53231e+04 -8.90635e+04 1.37910e+06 2.96121e+02 -1.07429e+02 Constr. rmsd 2.92397e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 38577999 vol min/aver 0.322! load imb.: force 12.2% pme mesh/force 1.055 Step Time 38578000 77156.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45002e+03 2.43698e+04 1.80689e+04 2.32304e+02 3.53798e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57453e+04 -2.38971e+03 -2.58370e+05 6.39764e+02 -1.43716e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56921e+04 -8.80238e+04 1.37915e+06 2.98096e+02 7.69646e+02 Constr. rmsd 3.10454e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38578999 vol min/aver 0.317! load imb.: force 9.3% pme mesh/force 1.060 Step Time 38579000 77158.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52614e+03 2.39260e+04 1.80107e+04 2.23600e+02 3.43756e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58143e+04 -2.35336e+03 -2.58510e+05 6.11798e+02 -1.44313e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51577e+04 -8.91552e+04 1.37903e+06 2.95236e+02 -6.33000e+01 Constr. rmsd 3.00999e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38579999 vol min/aver 0.337! load imb.: force 9.7% pme mesh/force 1.073 Step Time 38580000 77160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57375e+03 2.45723e+04 1.78057e+04 1.50309e+02 3.35883e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56372e+04 -2.33645e+03 -2.58790e+05 6.37689e+02 -1.44391e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47711e+04 -8.96196e+04 1.37917e+06 2.93166e+02 3.43861e+01 Constr. rmsd 2.98628e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38580999 vol min/aver 0.350! load imb.: force 11.0% pme mesh/force 1.080 Step Time 38581000 77162.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53445e+03 2.41482e+04 1.80144e+04 1.78638e+02 3.39101e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56934e+04 -1.76179e+03 -2.59645e+05 6.24842e+02 -1.44822e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47515e+04 -9.00707e+04 1.37927e+06 2.93062e+02 -1.25271e+02 Constr. rmsd 2.94525e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38581999 vol min/aver 0.354! load imb.: force 10.8% pme mesh/force 1.081 Step Time 38582000 77164.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24139e+03 2.50165e+04 1.78726e+04 1.77504e+02 3.51160e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56196e+04 -2.24990e+03 -2.58509e+05 5.92394e+02 -1.43728e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56719e+04 -8.80559e+04 1.37921e+06 2.97988e+02 1.08302e+03 Constr. rmsd 3.09944e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 38582999 vol min/aver 0.353! load imb.: force 10.8% pme mesh/force 1.074 Step Time 38583000 77166.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55044e+03 2.42450e+04 1.77581e+04 1.77703e+02 3.37620e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56896e+04 -2.36853e+03 -2.58940e+05 5.70674e+02 -1.44940e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46860e+04 -9.02544e+04 1.37930e+06 2.92711e+02 -2.52068e+01 Constr. rmsd 2.86880e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38583999 vol min/aver 0.343! load imb.: force 12.4% pme mesh/force 1.070 Step Time 38584000 77168.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32074e+03 2.39191e+04 1.79302e+04 1.66221e+02 3.41424e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57891e+04 -2.67937e+03 -2.58784e+05 6.07758e+02 -1.45316e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56525e+04 -8.96632e+04 1.37931e+06 2.97884e+02 8.26429e+01 Constr. rmsd 3.01445e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38584999 vol min/aver 0.345! load imb.: force 12.7% pme mesh/force 1.124 Step Time 38585000 77170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48264e+03 2.46291e+04 1.80048e+04 2.05544e+02 3.34187e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56054e+04 -2.12992e+03 -2.59320e+05 6.04573e+02 -1.44575e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49362e+04 -8.96393e+04 1.37945e+06 2.94050e+02 -3.54020e+01 Constr. rmsd 2.82897e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38585999 vol min/aver 0.344! load imb.: force 10.5% pme mesh/force 1.069 Step Time 38586000 77172.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55895e+03 2.42598e+04 1.80345e+04 1.87201e+02 3.52348e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55411e+04 -2.02255e+03 -2.59372e+05 6.17327e+02 -1.44672e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51274e+04 -8.95448e+04 1.37949e+06 2.95073e+02 4.26042e+02 Constr. rmsd 2.98326e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38586999 vol min/aver 0.336! load imb.: force 14.0% pme mesh/force 1.033 Step Time 38587000 77174.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54799e+03 2.38263e+04 1.78971e+04 1.87032e+02 3.49409e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59397e+04 -2.36346e+03 -2.59244e+05 6.07407e+02 -1.45107e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58636e+04 -8.92439e+04 1.37943e+06 2.99014e+02 -9.02779e+01 Constr. rmsd 2.93582e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38587999 vol min/aver 0.344! load imb.: force 11.4% pme mesh/force 1.037 Step Time 38588000 77176.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61904e+03 2.46631e+04 1.78358e+04 1.72573e+02 3.48059e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58279e+04 -2.48147e+03 -2.58953e+05 6.05285e+02 -1.44230e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53731e+04 -8.88571e+04 1.37952e+06 2.96389e+02 1.14837e+02 Constr. rmsd 3.06679e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38588999 vol min/aver 0.352! load imb.: force 9.3% pme mesh/force 1.055 Step Time 38589000 77178.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59752e+03 2.39686e+04 1.80454e+04 2.00658e+02 3.41000e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59149e+04 -2.22634e+03 -2.59525e+05 5.76269e+02 -1.45038e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50860e+04 -8.99517e+04 1.37948e+06 2.94852e+02 -7.37745e+02 Constr. rmsd 3.03605e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38589999 vol min/aver 0.341! load imb.: force 10.4% pme mesh/force 1.122 Step Time 38590000 77180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52715e+03 2.44104e+04 1.80331e+04 2.11925e+02 3.53891e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56927e+04 -1.66079e+03 -2.59149e+05 5.80849e+02 -1.43815e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53079e+04 -8.85066e+04 1.37946e+06 2.96040e+02 4.38752e+02 Constr. rmsd 2.97833e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38590999 vol min/aver 0.344! load imb.: force 8.3% pme mesh/force 1.097 Step Time 38591000 77182.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44298e+03 2.41651e+04 1.79295e+04 1.80441e+02 3.47561e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58308e+04 -2.21071e+03 -2.58886e+05 5.91035e+02 -1.44482e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52907e+04 -8.91909e+04 1.37952e+06 2.95948e+02 3.50024e+02 Constr. rmsd 3.07241e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38591999 vol min/aver 0.348! load imb.: force 9.2% pme mesh/force 1.074 Step Time 38592000 77184.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42414e+03 2.43075e+04 1.79301e+04 1.70302e+02 3.50070e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57363e+04 -2.60208e+03 -2.58875e+05 5.87230e+02 -1.44821e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52324e+04 -8.95889e+04 1.37961e+06 2.95636e+02 4.06427e+01 Constr. rmsd 3.03780e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38592999 vol min/aver 0.341! load imb.: force 10.7% pme mesh/force 1.122 Step Time 38593000 77186.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51844e+03 2.36391e+04 1.79977e+04 2.01768e+02 3.46539e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55200e+04 -2.62587e+03 -2.58601e+05 6.15252e+02 -1.45270e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46481e+04 -9.06214e+04 1.37970e+06 2.92508e+02 2.65254e+01 Constr. rmsd 2.93180e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38593999 vol min/aver 0.339! load imb.: force 9.6% pme mesh/force 1.088 Step Time 38594000 77188.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57668e+03 2.43180e+04 1.79821e+04 1.89104e+02 3.42002e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55721e+04 -2.05525e+03 -2.59398e+05 6.09516e+02 -1.44785e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54573e+04 -8.93282e+04 1.37975e+06 2.96839e+02 3.32739e+02 Constr. rmsd 3.09984e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38594999 vol min/aver 0.340! load imb.: force 8.7% pme mesh/force 1.105 Step Time 38595000 77190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42223e+03 2.42837e+04 1.81909e+04 2.02633e+02 3.50134e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57214e+04 -2.45720e+03 -2.58970e+05 6.39555e+02 -1.44465e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51983e+04 -8.92669e+04 1.37980e+06 2.95453e+02 3.32276e+02 Constr. rmsd 3.05152e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38595999 vol min/aver 0.337! load imb.: force 13.0% pme mesh/force 1.101 Step Time 38596000 77192.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62454e+03 2.41038e+04 1.78870e+04 1.45871e+02 3.34225e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57691e+04 -2.19847e+03 -2.59278e+05 6.26840e+02 -1.44977e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56985e+04 -8.92787e+04 1.37981e+06 2.98130e+02 2.97267e+00 Constr. rmsd 2.94614e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38596999 vol min/aver 0.351! load imb.: force 10.1% pme mesh/force 1.052 Step Time 38597000 77194.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38813e+03 2.40700e+04 1.79394e+04 1.75298e+02 3.55125e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57040e+04 -2.65129e+03 -2.58475e+05 6.27562e+02 -1.44671e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55216e+04 -8.91491e+04 1.37972e+06 2.97183e+02 -4.49145e+01 Constr. rmsd 2.91097e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38597999 vol min/aver 0.359! load imb.: force 11.1% pme mesh/force 1.059 Step Time 38598000 77196.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51587e+03 2.43234e+04 1.81620e+04 1.99081e+02 3.56844e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56740e+04 -2.46399e+03 -2.58604e+05 6.05131e+02 -1.44021e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56886e+04 -8.83319e+04 1.37987e+06 2.98077e+02 1.61498e+02 Constr. rmsd 2.97944e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38598999 vol min/aver 0.334! load imb.: force 12.2% pme mesh/force 1.080 Step Time 38599000 77198.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54141e+03 2.44295e+04 1.79877e+04 1.50992e+02 3.38378e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53996e+04 -2.73247e+03 -2.58037e+05 6.32450e+02 -1.44245e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53081e+04 -8.89364e+04 1.37972e+06 2.96041e+02 -7.39630e+00 Constr. rmsd 3.03550e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38599999 vol min/aver 0.357! load imb.: force 14.0% pme mesh/force 1.131 Step Time 38600000 77200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72061e+03 2.43283e+04 1.79985e+04 1.65095e+02 3.31379e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57074e+04 -2.24063e+03 -2.58625e+05 6.33586e+02 -1.43999e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54683e+04 -8.85304e+04 1.37964e+06 2.96898e+02 -6.17063e+02 Constr. rmsd 2.99305e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38600999 vol min/aver 0.344! load imb.: force 13.2% pme mesh/force 1.051 Step Time 38601000 77202.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52996e+03 2.41807e+04 1.79085e+04 1.78743e+02 3.59679e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59757e+04 -2.28890e+03 -2.59228e+05 6.02488e+02 -1.44544e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51736e+04 -8.93699e+04 1.37976e+06 2.95321e+02 6.08702e+02 Constr. rmsd 2.92145e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38601999 vol min/aver 0.351! load imb.: force 8.6% pme mesh/force 1.084 Step Time 38602000 77204.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44786e+03 2.40813e+04 1.79182e+04 2.05018e+02 3.49288e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59646e+04 -2.61450e+03 -2.58932e+05 6.37912e+02 -1.44799e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51222e+04 -8.96763e+04 1.37979e+06 2.95046e+02 -8.85407e+01 Constr. rmsd 3.01041e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38602999 vol min/aver 0.354! load imb.: force 10.6% pme mesh/force 1.064 Step Time 38603000 77206.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55151e+03 2.42287e+04 1.79743e+04 1.85295e+02 3.44234e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59002e+04 -1.81061e+03 -2.59478e+05 6.74014e+02 -1.44332e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56230e+04 -8.87088e+04 1.37992e+06 2.97727e+02 -1.27073e+02 Constr. rmsd 3.10674e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38603999 vol min/aver 0.362! load imb.: force 8.1% pme mesh/force 1.099 Step Time 38604000 77208.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49454e+03 2.44795e+04 1.78126e+04 1.55689e+02 3.33893e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59729e+04 -2.47332e+03 -2.58403e+05 6.06463e+02 -1.44016e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56430e+04 -8.83729e+04 1.37999e+06 2.97833e+02 -3.33898e+02 Constr. rmsd 2.88072e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38604999 vol min/aver 0.353! load imb.: force 9.1% pme mesh/force 1.071 Step Time 38605000 77210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55034e+03 2.42244e+04 1.81395e+04 2.00299e+02 3.35055e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58256e+04 -2.38335e+03 -2.58739e+05 5.59589e+02 -1.44272e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56160e+04 -8.86560e+04 1.37989e+06 2.97689e+02 -1.96862e+02 Constr. rmsd 2.98809e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38605999 vol min/aver 0.348! load imb.: force 7.8% pme mesh/force 1.060 Step Time 38606000 77212.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.78730e+03 2.42209e+04 1.81173e+04 1.86631e+02 3.39049e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56978e+04 -1.43607e+03 -2.59779e+05 6.06244e+02 -1.44208e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55760e+04 -8.86322e+04 1.38007e+06 2.97475e+02 -4.68266e+01 Constr. rmsd 2.94173e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38606999 vol min/aver 0.347! load imb.: force 8.6% pme mesh/force 1.084 Step Time 38607000 77214.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49485e+03 2.41952e+04 1.78748e+04 1.96786e+02 3.33605e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57989e+04 -2.77224e+03 -2.58765e+05 5.87435e+02 -1.45053e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53352e+04 -8.97179e+04 1.38009e+06 2.96186e+02 -3.20431e+02 Constr. rmsd 2.84394e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38607999 vol min/aver 0.335! load imb.: force 10.7% pme mesh/force 1.077 Step Time 38608000 77216.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31682e+03 2.42670e+04 1.78476e+04 1.81880e+02 3.34827e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60431e+04 -2.39406e+03 -2.59199e+05 6.17342e+02 -1.44970e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.40568e+04 -9.09136e+04 1.38020e+06 2.89343e+02 -5.08684e+01 Constr. rmsd 2.88211e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38608999 vol min/aver 0.346! load imb.: force 11.4% pme mesh/force 1.050 Step Time 38609000 77218.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41859e+03 2.43320e+04 1.79488e+04 1.76328e+02 3.47319e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59940e+04 -2.34376e+03 -2.59795e+05 6.06009e+02 -1.45190e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52141e+04 -8.99760e+04 1.38028e+06 2.95538e+02 -8.81251e+01 Constr. rmsd 3.04683e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38609999 vol min/aver 0.346! load imb.: force 10.2% pme mesh/force 1.071 Step Time 38610000 77220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.20077e+03 2.39913e+04 1.79313e+04 2.36978e+02 3.56684e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60456e+04 -2.24327e+03 -2.59345e+05 5.95719e+02 -1.45019e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49698e+04 -9.00496e+04 1.38015e+06 2.94230e+02 3.73592e+02 Constr. rmsd 2.99533e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38610999 vol min/aver 0.342! load imb.: force 10.5% pme mesh/force 1.057 Step Time 38611000 77222.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56459e+03 2.42685e+04 1.79471e+04 2.34663e+02 3.45889e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59912e+04 -2.31013e+03 -2.58946e+05 5.85597e+02 -1.44206e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55234e+04 -8.86825e+04 1.38033e+06 2.97193e+02 1.36916e+02 Constr. rmsd 2.96867e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38611999 vol min/aver 0.306! load imb.: force 12.0% pme mesh/force 1.091 Step Time 38612000 77224.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65049e+03 2.45224e+04 1.81049e+04 1.79862e+02 3.44878e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59484e+04 -2.45645e+03 -2.58635e+05 5.92422e+02 -1.43644e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56006e+04 -8.80436e+04 1.38033e+06 2.97607e+02 -5.80629e+01 Constr. rmsd 3.31683e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38612999 vol min/aver 0.306! load imb.: force 14.7% pme mesh/force 1.028 Step Time 38613000 77226.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47470e+03 2.44932e+04 1.79364e+04 1.86086e+02 3.43047e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59038e+04 -2.26092e+03 -2.58666e+05 6.50138e+02 -1.43852e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59076e+04 -8.79448e+04 1.38034e+06 2.99250e+02 1.72964e+02 Constr. rmsd 3.05124e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38613999 vol min/aver 0.332! load imb.: force 13.7% pme mesh/force 1.107 Step Time 38614000 77228.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42999e+03 2.41298e+04 1.77602e+04 1.63259e+02 3.40418e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57338e+04 -2.45964e+03 -2.58837e+05 6.08406e+02 -1.45067e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56384e+04 -8.94288e+04 1.38037e+06 2.97809e+02 1.04651e+01 Constr. rmsd 3.12702e-06 DD step 38614999 vol min/aver 0.318 load imb.: force 11.3% pme mesh/force 1.044 Step Time 38615000 77230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33684e+03 2.44263e+04 1.78738e+04 1.88366e+02 3.55729e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61113e+04 -2.90551e+03 -2.58695e+05 6.42562e+02 -1.44464e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58823e+04 -8.85815e+04 1.38058e+06 2.99114e+02 3.33019e+02 Constr. rmsd 3.05489e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38615999 vol min/aver 0.342! load imb.: force 8.9% pme mesh/force 1.081 Step Time 38616000 77232.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45831e+03 2.44316e+04 1.80073e+04 1.77734e+02 3.48801e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58845e+04 -2.16097e+03 -2.59146e+05 6.04872e+02 -1.44255e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49652e+04 -8.92900e+04 1.38071e+06 2.94205e+02 6.02491e+02 Constr. rmsd 2.99022e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38616999 vol min/aver 0.353! load imb.: force 10.5% pme mesh/force 1.076 Step Time 38617000 77234.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56337e+03 2.44822e+04 1.79527e+04 1.93091e+02 3.57034e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60309e+04 -2.24758e+03 -2.59218e+05 6.04309e+02 -1.44069e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54614e+04 -8.86072e+04 1.38077e+06 2.96861e+02 3.33542e+02 Constr. rmsd 3.02384e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38617999 vol min/aver 0.343! load imb.: force 10.9% pme mesh/force 1.078 Step Time 38618000 77236.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50462e+03 2.41316e+04 1.78673e+04 1.81185e+02 3.40397e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59008e+04 -2.24853e+03 -2.59688e+05 6.26659e+02 -1.45321e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55729e+04 -8.97476e+04 1.38053e+06 2.97458e+02 -3.02812e+02 Constr. rmsd 3.10637e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38618999 vol min/aver 0.349! load imb.: force 11.3% pme mesh/force 1.110 Step Time 38619000 77238.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48407e+03 2.45792e+04 1.79712e+04 2.15127e+02 3.40183e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59157e+04 -2.33294e+03 -2.59027e+05 5.82828e+02 -1.44210e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49899e+04 -8.92203e+04 1.38065e+06 2.94338e+02 -2.52075e+02 Constr. rmsd 3.02357e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38619999 vol min/aver 0.360! load imb.: force 8.9% pme mesh/force 1.096 Step Time 38620000 77240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46564e+03 2.46230e+04 1.81876e+04 2.11173e+02 3.39074e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60718e+04 -1.69814e+03 -2.59477e+05 5.86431e+02 -1.43639e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61376e+04 -8.75010e+04 1.38055e+06 3.00481e+02 1.40488e+02 Constr. rmsd 3.08928e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38620999 vol min/aver 0.326! load imb.: force 8.7% pme mesh/force 1.105 Step Time 38621000 77242.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47021e+03 2.42424e+04 1.76417e+04 1.79133e+02 3.41037e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59134e+04 -1.56849e+03 -2.59475e+05 6.64249e+02 -1.44522e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52269e+04 -8.92948e+04 1.38073e+06 2.95606e+02 7.93727e+02 Constr. rmsd 3.03878e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38621999 vol min/aver 0.337! load imb.: force 9.6% pme mesh/force 1.096 Step Time 38622000 77244.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42032e+03 2.49661e+04 1.77402e+04 1.82766e+02 3.44086e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57745e+04 -2.10215e+03 -2.58950e+05 6.42427e+02 -1.43885e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61310e+04 -8.77540e+04 1.38075e+06 3.00446e+02 3.63384e+02 Constr. rmsd 2.96900e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38622999 vol min/aver 0.356! load imb.: force 10.5% pme mesh/force 1.075 Step Time 38623000 77246.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42573e+03 2.46293e+04 1.78355e+04 1.79369e+02 3.42353e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59609e+04 -2.37227e+03 -2.58492e+05 6.42589e+02 -1.43768e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52337e+04 -8.85341e+04 1.38079e+06 2.95643e+02 4.02727e+02 Constr. rmsd 3.00282e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38623999 vol min/aver 0.342! load imb.: force 12.2% pme mesh/force 1.089 Step Time 38624000 77248.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35088e+03 2.46332e+04 1.78198e+04 1.57594e+02 3.35236e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57606e+04 -2.19035e+03 -2.59132e+05 5.95374e+02 -1.44653e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50148e+04 -8.96377e+04 1.38079e+06 2.94471e+02 1.96334e+02 Constr. rmsd 2.91120e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38624999 vol min/aver 0.344! load imb.: force 11.8% pme mesh/force 1.086 Step Time 38625000 77250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60892e+03 2.43286e+04 1.77289e+04 2.21180e+02 3.53032e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60107e+04 -2.51488e+03 -2.58997e+05 6.27773e+02 -1.44456e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48736e+04 -8.95821e+04 1.38089e+06 2.93715e+02 5.12662e+02 Constr. rmsd 3.02757e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38625999 vol min/aver 0.347! load imb.: force 9.3% pme mesh/force 1.088 Step Time 38626000 77252.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58903e+03 2.44177e+04 1.78881e+04 2.18348e+02 3.39295e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60541e+04 -2.01029e+03 -2.59207e+05 5.62498e+02 -1.44094e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51544e+04 -8.89399e+04 1.38098e+06 2.95218e+02 -3.24688e+01 Constr. rmsd 3.06036e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38626999 vol min/aver 0.345! load imb.: force 12.2% pme mesh/force 1.083 Step Time 38627000 77254.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45938e+03 2.43084e+04 1.78859e+04 1.57362e+02 3.48018e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60723e+04 -2.35454e+03 -2.59007e+05 5.71668e+02 -1.44426e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47839e+04 -8.96426e+04 1.38099e+06 2.93235e+02 2.41914e+01 Constr. rmsd 3.03576e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38627999 vol min/aver 0.349! load imb.: force 10.8% pme mesh/force 1.088 Step Time 38628000 77256.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36360e+03 2.45291e+04 1.78391e+04 2.13920e+02 3.56564e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59131e+04 -2.36319e+03 -2.59649e+05 6.30603e+02 -1.44957e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50254e+04 -8.99321e+04 1.38097e+06 2.94528e+02 1.96971e+02 Constr. rmsd 2.85455e-06 DD step 38628999 vol min/aver 0.322 load imb.: force 10.8% pme mesh/force 1.107 Step Time 38629000 77258.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60055e+03 2.41342e+04 1.80276e+04 1.79336e+02 3.54141e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59464e+04 -2.93742e+03 -2.57877e+05 6.27346e+02 -1.43758e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55842e+04 -8.81739e+04 1.38086e+06 2.97519e+02 1.61055e+02 Constr. rmsd 3.04183e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38629999 vol min/aver 0.335! load imb.: force 12.5% pme mesh/force 1.071 Step Time 38630000 77260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55430e+03 2.42541e+04 1.80695e+04 1.58215e+02 3.38548e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61731e+04 -3.01980e+03 -2.58373e+05 6.28380e+02 -1.44170e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57928e+04 -8.83767e+04 1.38088e+06 2.98635e+02 -3.37886e+02 Constr. rmsd 3.07272e-06 DD step 38630999 vol min/aver 0.324 load imb.: force 8.9% pme mesh/force 1.124 Step Time 38631000 77262.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46927e+03 2.41954e+04 1.80371e+04 1.66768e+02 3.54686e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62607e+04 -2.01077e+03 -2.59240e+05 6.11829e+02 -1.43963e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51450e+04 -8.88179e+04 1.38094e+06 2.95168e+02 4.64555e+01 Constr. rmsd 2.89159e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38631999 vol min/aver 0.325! load imb.: force 12.1% pme mesh/force 1.077 Step Time 38632000 77264.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48093e+03 2.43011e+04 1.80020e+04 1.86385e+02 3.63103e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60126e+04 -1.71959e+03 -2.59440e+05 6.18806e+02 -1.43927e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52155e+04 -8.87118e+04 1.38103e+06 2.95545e+02 6.40309e+02 Constr. rmsd 3.04000e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38632999 vol min/aver 0.313! load imb.: force 10.4% pme mesh/force 1.040 Step Time 38633000 77266.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51003e+03 2.43822e+04 1.79480e+04 2.05338e+02 3.38510e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60363e+04 -2.04091e+03 -2.59093e+05 6.35900e+02 -1.44031e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56245e+04 -8.84069e+04 1.38092e+06 2.97734e+02 -3.17248e+02 Constr. rmsd 2.93252e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38633999 vol min/aver 0.324! load imb.: force 21.1% pme mesh/force 1.032 Step Time 38634000 77268.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60203e+03 2.43198e+04 1.78754e+04 1.99977e+02 3.43812e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60091e+04 -2.14673e+03 -2.59622e+05 5.94177e+02 -1.44730e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51424e+04 -8.95879e+04 1.38108e+06 2.95154e+02 -6.04807e+02 Constr. rmsd 2.91833e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38634999 vol min/aver 0.336! load imb.: force 10.6% pme mesh/force 1.082 Step Time 38635000 77270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55093e+03 2.40893e+04 1.77960e+04 1.68735e+02 3.28035e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59307e+04 -2.21098e+03 -2.59147e+05 5.82589e+02 -1.44960e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48285e+04 -9.01310e+04 1.38102e+06 2.93474e+02 3.17442e+02 Constr. rmsd 2.91629e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38635999 vol min/aver 0.341! load imb.: force 13.6% pme mesh/force 1.079 Step Time 38636000 77272.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49871e+03 2.43314e+04 1.77011e+04 1.93052e+02 3.46530e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58413e+04 -2.57096e+03 -2.58606e+05 5.96250e+02 -1.44550e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48360e+04 -8.97138e+04 1.38122e+06 2.93514e+02 1.22272e+02 Constr. rmsd 2.92022e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38636999 vol min/aver 0.340! load imb.: force 14.1% pme mesh/force 1.098 Step Time 38637000 77274.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45929e+03 2.42617e+04 1.77872e+04 1.79957e+02 3.46950e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60292e+04 -2.70013e+03 -2.58494e+05 6.47632e+02 -1.44359e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51093e+04 -8.92500e+04 1.38123e+06 2.94977e+02 1.96071e+02 Constr. rmsd 2.94980e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38637999 vol min/aver 0.342! load imb.: force 10.5% pme mesh/force 1.124 Step Time 38638000 77276.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50373e+03 2.41607e+04 1.80036e+04 1.57587e+02 3.50507e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56828e+04 -2.17733e+03 -2.59012e+05 5.93682e+02 -1.44582e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52803e+04 -8.93020e+04 1.38121e+06 2.95892e+02 2.55443e+02 Constr. rmsd 3.00032e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38638999 vol min/aver 0.335! load imb.: force 10.4% pme mesh/force 1.063 Step Time 38639000 77278.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57597e+03 2.45414e+04 1.80091e+04 1.71138e+02 3.51041e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57460e+04 -2.34694e+03 -2.58956e+05 6.23404e+02 -1.44125e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54493e+04 -8.86760e+04 1.38131e+06 2.96797e+02 -2.75344e+02 Constr. rmsd 2.90154e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38639999 vol min/aver 0.338! load imb.: force 10.1% pme mesh/force 1.054 Step Time 38640000 77280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35741e+03 2.46567e+04 1.79723e+04 1.85136e+02 3.56962e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57298e+04 -2.14310e+03 -2.58615e+05 6.50838e+02 -1.43636e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54195e+04 -8.82163e+04 1.38116e+06 2.96637e+02 1.45008e+02 Constr. rmsd 3.03384e-06 DD step 38640999 vol min/aver 0.331 load imb.: force 12.5% pme mesh/force 1.036 Step Time 38641000 77282.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48569e+03 2.43503e+04 1.78890e+04 1.91459e+02 3.47780e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58925e+04 -2.50423e+03 -2.58720e+05 6.08111e+02 -1.44329e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48220e+04 -8.95072e+04 1.38126e+06 2.93439e+02 1.97265e+01 Constr. rmsd 2.98998e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38641999 vol min/aver 0.322! load imb.: force 13.3% pme mesh/force 1.129 Step Time 38642000 77284.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61835e+03 2.42800e+04 1.77779e+04 2.22582e+02 3.38937e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59740e+04 -2.54235e+03 -2.58643e+05 5.97853e+02 -1.44325e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47857e+04 -8.95393e+04 1.38143e+06 2.93245e+02 -5.29883e+02 Constr. rmsd 3.03405e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38642999 vol min/aver 0.319! load imb.: force 8.3% pme mesh/force 1.073 Step Time 38643000 77286.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45740e+03 2.45013e+04 1.80003e+04 2.10920e+02 3.50002e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58577e+04 -2.64898e+03 -2.58377e+05 6.27223e+02 -1.43871e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50993e+04 -8.87717e+04 1.38145e+06 2.94923e+02 -1.89258e+02 Constr. rmsd 2.98154e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38643999 vol min/aver 0.311! load imb.: force 13.9% pme mesh/force 1.088 Step Time 38644000 77288.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71374e+03 2.44851e+04 1.78611e+04 1.89155e+02 3.47514e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58995e+04 -2.38238e+03 -2.58177e+05 6.25514e+02 -1.43311e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64602e+04 -8.68504e+04 1.38144e+06 3.02207e+02 4.10654e+02 Constr. rmsd 3.12654e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38644999 vol min/aver 0.339! load imb.: force 14.3% pme mesh/force 1.123 Step Time 38645000 77290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46186e+03 2.45121e+04 1.80093e+04 1.96037e+02 3.45048e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60535e+04 -1.92804e+03 -2.59040e+05 6.14254e+02 -1.43671e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50819e+04 -8.85889e+04 1.38139e+06 2.94830e+02 -2.95234e+02 Constr. rmsd 3.02164e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38645999 vol min/aver 0.324! load imb.: force 11.9% pme mesh/force 1.050 Step Time 38646000 77292.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40973e+03 2.43457e+04 1.78292e+04 1.90951e+02 3.44007e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60207e+04 -2.22321e+03 -2.59319e+05 6.32692e+02 -1.44673e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52925e+04 -8.93809e+04 1.38136e+06 2.95957e+02 2.70402e+02 Constr. rmsd 2.99600e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38646999 vol min/aver 0.308! load imb.: force 9.3% pme mesh/force 1.081 Step Time 38647000 77294.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47031e+03 2.41893e+04 1.78122e+04 1.74608e+02 3.40148e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59376e+04 -2.95401e+03 -2.58364e+05 6.53366e+02 -1.44679e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53035e+04 -8.93759e+04 1.38138e+06 2.96016e+02 -4.33730e+02 Constr. rmsd 3.04822e-06 DD step 38647999 vol min/aver 0.329 load imb.: force 9.1% pme mesh/force 1.069 Step Time 38648000 77296.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65935e+03 2.42924e+04 1.79478e+04 1.55667e+02 3.37095e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59058e+04 -1.96987e+03 -2.59622e+05 5.93068e+02 -1.44667e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62314e+04 -8.84351e+04 1.38161e+06 3.00983e+02 2.05303e+01 Constr. rmsd 3.01531e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38648999 vol min/aver 0.307! load imb.: force 12.0% pme mesh/force 1.073 Step Time 38649000 77298.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54957e+03 2.41934e+04 1.79607e+04 1.46283e+02 3.46587e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57716e+04 -2.10309e+03 -2.59111e+05 6.92184e+02 -1.44435e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58030e+04 -8.86318e+04 1.38168e+06 2.98690e+02 -2.54692e+01 Constr. rmsd 2.99519e-06 DD step 38649999 vol min/aver 0.289 load imb.: force 13.5% pme mesh/force 1.037 Step Time 38650000 77300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41216e+03 2.47091e+04 1.80003e+04 2.16272e+02 3.40990e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58553e+04 -2.38760e+03 -2.58809e+05 6.04094e+02 -1.43989e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53765e+04 -8.86127e+04 1.38174e+06 2.96407e+02 -7.92035e+01 Constr. rmsd 3.06045e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38650999 vol min/aver 0.328! load imb.: force 10.6% pme mesh/force 1.078 Step Time 38651000 77302.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58995e+03 2.43517e+04 1.78720e+04 1.93215e+02 3.49289e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59824e+04 -2.29506e+03 -2.59122e+05 6.31095e+02 -1.44304e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55334e+04 -8.87702e+04 1.38179e+06 2.97247e+02 -6.65241e+01 Constr. rmsd 2.91972e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38651999 vol min/aver 0.309! load imb.: force 10.6% pme mesh/force 1.057 Step Time 38652000 77304.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48380e+03 2.45475e+04 1.77151e+04 2.01124e+02 3.35034e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58450e+04 -2.26862e+03 -2.58881e+05 6.33173e+02 -1.44373e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57603e+04 -8.86129e+04 1.38181e+06 2.98461e+02 -3.23015e+02 Constr. rmsd 3.05128e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38652999 vol min/aver 0.300! load imb.: force 10.6% pme mesh/force 1.053 Step Time 38653000 77306.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42676e+03 2.40755e+04 1.81485e+04 1.98279e+02 3.42433e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57584e+04 -1.81876e+03 -2.58986e+05 5.81948e+02 -1.44191e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50044e+04 -8.91867e+04 1.38183e+06 2.94415e+02 5.16188e+02 Constr. rmsd 2.95693e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38653999 vol min/aver 0.315! load imb.: force 8.6% pme mesh/force 1.072 Step Time 38654000 77308.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69684e+03 2.42985e+04 1.78586e+04 1.90468e+02 3.44752e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60125e+04 -2.27282e+03 -2.59256e+05 6.04301e+02 -1.44420e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60072e+04 -8.84132e+04 1.38196e+06 2.99783e+02 3.57377e+01 Constr. rmsd 2.97228e-06 DD step 38654999 vol min/aver 0.342 load imb.: force 12.8% pme mesh/force 1.053 Step Time 38655000 77310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53291e+03 2.41961e+04 1.79373e+04 2.03130e+02 3.39256e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59457e+04 -2.87341e+03 -2.58521e+05 6.44995e+02 -1.44542e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56047e+04 -8.89373e+04 1.38198e+06 2.97628e+02 -2.75400e+02 Constr. rmsd 3.05952e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38655999 vol min/aver 0.342! load imb.: force 13.3% pme mesh/force 1.030 Step Time 38656000 77312.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55616e+03 2.42466e+04 1.80191e+04 1.67089e+02 3.46179e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59879e+04 -2.47864e+03 -2.59331e+05 6.28306e+02 -1.44742e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56793e+04 -8.90630e+04 1.38211e+06 2.98027e+02 -1.36671e+01 Constr. rmsd 2.93739e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38656999 vol min/aver 0.342! load imb.: force 10.2% pme mesh/force 1.080 Step Time 38657000 77314.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38488e+03 2.43783e+04 1.81654e+04 2.13175e+02 3.56506e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61964e+04 -2.79431e+03 -2.58567e+05 5.88882e+02 -1.43869e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56279e+04 -8.82412e+04 1.38210e+06 2.97753e+02 5.49787e+01 Constr. rmsd 2.96978e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38657999 vol min/aver 0.329! load imb.: force 10.7% pme mesh/force 1.095 Step Time 38658000 77316.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46239e+03 2.45573e+04 1.80979e+04 1.86032e+02 3.50933e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60779e+04 -2.87937e+03 -2.58373e+05 6.02549e+02 -1.43759e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57205e+04 -8.80388e+04 1.38219e+06 2.98248e+02 7.24058e+01 Constr. rmsd 2.96208e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38658999 vol min/aver 0.331! load imb.: force 12.2% pme mesh/force 1.045 Step Time 38659000 77318.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51124e+03 2.42529e+04 1.78444e+04 1.65563e+02 3.47862e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62999e+04 -2.45131e+03 -2.58962e+05 6.53273e+02 -1.44208e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56435e+04 -8.85642e+04 1.38228e+06 2.97836e+02 2.66753e+01 Constr. rmsd 3.08018e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38659999 vol min/aver 0.309! load imb.: force 10.0% pme mesh/force 1.061 Step Time 38660000 77320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44689e+03 2.41264e+04 1.81059e+04 1.78033e+02 3.52032e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61633e+04 -2.54065e+03 -2.59710e+05 6.04798e+02 -1.45105e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57275e+04 -8.93776e+04 1.38229e+06 2.98285e+02 -1.87662e+02 Constr. rmsd 3.07004e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38660999 vol min/aver 0.318! load imb.: force 11.1% pme mesh/force 1.120 Step Time 38661000 77322.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56053e+03 2.44186e+04 1.80909e+04 2.05898e+02 3.43024e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61183e+04 -2.62047e+03 -2.59415e+05 6.20820e+02 -1.44590e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48425e+04 -8.97474e+04 1.38224e+06 2.93548e+02 -1.42941e+02 Constr. rmsd 2.91299e-06 DD step 38661999 vol min/aver 0.308 load imb.: force 10.2% pme mesh/force 1.081 Step Time 38662000 77324.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45322e+03 2.43873e+04 1.77988e+04 1.76567e+02 3.47821e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59179e+04 -2.94568e+03 -2.58510e+05 6.15425e+02 -1.44629e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50634e+04 -8.95653e+04 1.38227e+06 2.94731e+02 2.64586e+02 Constr. rmsd 2.93959e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38662999 vol min/aver 0.316! load imb.: force 12.0% pme mesh/force 1.116 Step Time 38663000 77326.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45399e+03 2.41602e+04 1.80969e+04 2.00679e+02 3.40771e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57724e+04 -2.14949e+03 -2.58668e+05 6.63837e+02 -1.44062e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48622e+04 -8.91994e+04 1.38213e+06 2.93654e+02 3.51940e+01 Constr. rmsd 3.17248e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38663999 vol min/aver 0.294! load imb.: force 10.8% pme mesh/force 1.038 Step Time 38664000 77328.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28583e+03 2.44132e+04 1.79646e+04 2.33360e+02 3.37432e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59750e+04 -2.72365e+03 -2.58897e+05 6.31952e+02 -1.44742e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58048e+04 -8.89374e+04 1.38225e+06 2.98699e+02 -1.36045e+02 Constr. rmsd 3.05128e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38664999 vol min/aver 0.303! load imb.: force 10.2% pme mesh/force 1.083 Step Time 38665000 77330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39060e+03 2.39744e+04 1.80569e+04 2.05875e+02 3.49949e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58211e+04 -2.58254e+03 -2.59126e+05 5.96212e+02 -1.45164e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55951e+04 -8.95689e+04 1.38229e+06 2.97577e+02 7.74085e+01 Constr. rmsd 2.92252e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38665999 vol min/aver 0.303! load imb.: force 13.8% pme mesh/force 1.049 Step Time 38666000 77332.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53361e+03 2.44001e+04 1.77684e+04 1.99749e+02 3.41202e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59168e+04 -1.94403e+03 -2.58252e+05 6.47310e+02 -1.43318e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45129e+04 -8.88051e+04 1.38225e+06 2.91784e+02 -9.93495e+01 Constr. rmsd 2.91664e-06 DD step 38666999 vol min/aver 0.328 load imb.: force 11.1% pme mesh/force 1.048 Step Time 38667000 77334.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52371e+03 2.43030e+04 1.79354e+04 1.70580e+02 3.36599e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56985e+04 -1.95855e+03 -2.58666e+05 6.07303e+02 -1.44020e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55323e+04 -8.84875e+04 1.38237e+06 2.97241e+02 -1.91943e+02 Constr. rmsd 3.06371e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38667999 vol min/aver 0.329! load imb.: force 8.5% pme mesh/force 1.065 Step Time 38668000 77336.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36415e+03 2.46186e+04 1.79261e+04 1.80176e+02 3.55184e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57680e+04 -2.04431e+03 -2.59051e+05 6.15124e+02 -1.44071e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53539e+04 -8.87174e+04 1.38254e+06 2.96286e+02 6.49041e+02 Constr. rmsd 2.98464e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38668999 vol min/aver 0.321! load imb.: force 9.4% pme mesh/force 1.093 Step Time 38669000 77338.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52199e+03 2.40815e+04 1.76800e+04 2.20433e+02 3.48219e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60220e+04 -1.88934e+03 -2.59797e+05 6.04378e+02 -1.45074e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50217e+04 -9.00521e+04 1.38251e+06 2.94508e+02 3.05832e+01 Constr. rmsd 3.14419e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38669999 vol min/aver 0.341! load imb.: force 10.9% pme mesh/force 1.062 Step Time 38670000 77340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54475e+03 2.45482e+04 1.78348e+04 1.83568e+02 3.43684e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59154e+04 -2.26265e+03 -2.59802e+05 6.07078e+02 -1.44994e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49269e+04 -9.00672e+04 1.38268e+06 2.94000e+02 1.47309e+01 Constr. rmsd 2.91287e-06 DD step 38670999 vol min/aver 0.294 load imb.: force 10.3% pme mesh/force 1.113 Step Time 38671000 77342.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48541e+03 2.42149e+04 1.78961e+04 1.98152e+02 3.35580e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58539e+04 -1.62947e+03 -2.59743e+05 6.03723e+02 -1.44764e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44288e+04 -9.03352e+04 1.38267e+06 2.91334e+02 4.64363e+02 Constr. rmsd 2.88094e-06 DD step 38671999 vol min/aver 0.310 load imb.: force 9.7% pme mesh/force 1.062 Step Time 38672000 77344.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47289e+03 2.41292e+04 1.79758e+04 1.86791e+02 3.42820e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57312e+04 -2.18109e+03 -2.59438e+05 6.27181e+02 -1.45068e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53340e+04 -8.97338e+04 1.38271e+06 2.96179e+02 3.53978e+01 Constr. rmsd 3.01598e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38672999 vol min/aver 0.308! load imb.: force 8.9% pme mesh/force 1.076 Step Time 38673000 77346.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45396e+03 2.46256e+04 1.79251e+04 1.98401e+02 3.50056e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57221e+04 -2.45089e+03 -2.58530e+05 6.35999e+02 -1.43919e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51754e+04 -8.87433e+04 1.38263e+06 2.95330e+02 -9.45853e+01 Constr. rmsd 2.95197e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38673999 vol min/aver 0.330! load imb.: force 8.0% pme mesh/force 1.077 Step Time 38674000 77348.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61963e+03 2.42214e+04 1.79743e+04 1.48374e+02 3.40287e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60213e+04 -2.42995e+03 -2.58993e+05 6.11171e+02 -1.44424e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49546e+04 -8.94693e+04 1.38267e+06 2.94148e+02 -1.39612e+02 Constr. rmsd 2.94063e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38674999 vol min/aver 0.336! load imb.: force 11.2% pme mesh/force 1.088 Step Time 38675000 77350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62141e+03 2.46973e+04 1.79982e+04 1.84535e+02 3.44023e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58019e+04 -2.27018e+03 -2.58988e+05 6.22613e+02 -1.43892e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51444e+04 -8.87477e+04 1.38278e+06 2.95164e+02 1.04523e+01 Constr. rmsd 3.05103e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38675999 vol min/aver 0.344! load imb.: force 14.2% pme mesh/force 1.079 Step Time 38676000 77352.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47243e+03 2.44330e+04 1.79808e+04 2.20362e+02 3.42094e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60971e+04 -2.61083e+03 -2.58334e+05 5.89646e+02 -1.43730e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58977e+04 -8.78324e+04 1.38269e+06 2.99197e+02 7.13408e+01 Constr. rmsd 2.97228e-06 DD step 38676999 vol min/aver 0.304 load imb.: force 9.9% pme mesh/force 1.106 Step Time 38677000 77354.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52271e+03 2.45177e+04 1.79369e+04 1.88723e+02 3.44550e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57605e+04 -2.72706e+03 -2.58313e+05 6.08568e+02 -1.44059e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56438e+04 -8.84152e+04 1.38277e+06 2.97838e+02 -8.25206e+01 Constr. rmsd 3.06135e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38677999 vol min/aver 0.326! load imb.: force 10.6% pme mesh/force 1.082 Step Time 38678000 77356.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51265e+03 2.44403e+04 1.77601e+04 1.70282e+02 3.46657e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58404e+04 -2.37554e+03 -2.58391e+05 6.39507e+02 -1.43936e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49503e+04 -8.89861e+04 1.38280e+06 2.94125e+02 2.72365e+02 Constr. rmsd 2.93460e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 38678999 vol min/aver 0.320! load imb.: force 13.1% pme mesh/force 1.104 Step Time 38679000 77358.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47577e+03 2.42274e+04 1.78923e+04 2.00429e+02 3.50253e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56597e+04 -2.71149e+03 -2.58039e+05 6.24102e+02 -1.44168e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60461e+04 -8.81222e+04 1.38279e+06 2.99991e+02 -9.72975e+01 Constr. rmsd 3.08749e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 38679999 vol min/aver 0.305! load imb.: force 9.1% pme mesh/force 1.071 Step Time 38680000 77360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49828e+03 2.42357e+04 1.79796e+04 2.09214e+02 3.38257e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56331e+04 -2.95511e+03 -2.58078e+05 6.46952e+02 -1.44448e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59855e+04 -8.84626e+04 1.38278e+06 2.99667e+02 -1.12107e+02 Constr. rmsd 2.90688e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 38680999 vol min/aver 0.322! load imb.: force 10.1% pme mesh/force 1.101 Step Time 38681000 77362.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37128e+03 2.44059e+04 1.78359e+04 1.82628e+02 3.34325e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56059e+04 -2.33336e+03 -2.58716e+05 6.03350e+02 -1.44701e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51252e+04 -8.95758e+04 1.38285e+06 2.95062e+02 2.86061e+02 Constr. rmsd 3.08870e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38681999 vol min/aver 0.328! load imb.: force 10.5% pme mesh/force 1.082 Step Time 38682000 77364.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36898e+03 2.43821e+04 1.79977e+04 1.84790e+02 3.42925e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56019e+04 -2.36837e+03 -2.57740e+05 6.10586e+02 -1.43533e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54446e+04 -8.80883e+04 1.38289e+06 2.96771e+02 3.14215e+02 Constr. rmsd 2.99626e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 38682999 vol min/aver 0.351! load imb.: force 10.0% pme mesh/force 1.116 Step Time 38683000 77366.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41036e+03 2.45543e+04 1.76843e+04 1.51743e+02 3.47457e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55619e+04 -1.95730e+03 -2.58958e+05 6.30309e+02 -1.44448e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55649e+04 -8.88834e+04 1.38286e+06 2.97415e+02 6.07447e+01 Constr. rmsd 3.09845e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38683999 vol min/aver 0.341! load imb.: force 14.0% pme mesh/force 1.099 Step Time 38684000 77368.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63560e+03 2.42003e+04 1.79102e+04 1.79025e+02 3.36718e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55321e+04 -2.97937e+03 -2.58186e+05 5.92583e+02 -1.44748e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52626e+04 -8.94854e+04 1.38293e+06 2.95797e+02 -4.07528e+02 Constr. rmsd 3.07407e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 38684999 vol min/aver 0.351! load imb.: force 11.5% pme mesh/force 1.094 Step Time 38685000 77370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32496e+03 2.42073e+04 1.79103e+04 1.71559e+02 3.37859e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56236e+04 -2.14469e+03 -2.58711e+05 6.02655e+02 -1.44637e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52146e+04 -8.94225e+04 1.38291e+06 2.95540e+02 -3.62019e+00 Constr. rmsd 2.91717e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38685999 vol min/aver 0.340! load imb.: force 11.9% pme mesh/force 1.135 Step Time 38686000 77372.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55509e+03 2.41929e+04 1.80027e+04 1.50160e+02 3.44679e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58359e+04 -2.63823e+03 -2.58170e+05 5.87040e+02 -1.44038e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45845e+04 -8.94533e+04 1.38291e+06 2.92168e+02 -1.92363e+02 Constr. rmsd 3.09757e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38686999 vol min/aver 0.323! load imb.: force 7.9% pme mesh/force 1.079 Step Time 38687000 77374.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64317e+03 2.47151e+04 1.78225e+04 1.93090e+02 3.37586e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58735e+04 -2.77210e+03 -2.58055e+05 5.94709e+02 -1.43609e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54633e+04 -8.81459e+04 1.38292e+06 2.96871e+02 -4.03680e+02 Constr. rmsd 3.02503e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38687999 vol min/aver 0.316! load imb.: force 24.7% pme mesh/force 1.027 Step Time 38688000 77376.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52123e+03 2.43739e+04 1.77876e+04 1.65561e+02 3.41182e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57236e+04 -2.23030e+03 -2.58466e+05 6.37746e+02 -1.44075e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60793e+04 -8.79958e+04 1.38301e+06 3.00169e+02 -2.29313e+02 Constr. rmsd 2.99627e-06 DD step 38688999 vol min/aver 0.315 load imb.: force 7.8% pme mesh/force 1.089 Step Time 38689000 77378.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52331e+03 2.43279e+04 1.80122e+04 1.97163e+02 3.39476e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58587e+04 -2.18449e+03 -2.59422e+05 6.03607e+02 -1.44688e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53529e+04 -8.93355e+04 1.38331e+06 2.96281e+02 1.52602e+02 Constr. rmsd 2.95399e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38689999 vol min/aver 0.317! load imb.: force 9.0% pme mesh/force 1.127 Step Time 38690000 77380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56783e+03 2.42362e+04 1.79657e+04 1.68509e+02 3.44664e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58278e+04 -2.20079e+03 -2.59424e+05 6.17471e+02 -1.44795e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55210e+04 -8.92739e+04 1.38341e+06 2.97180e+02 4.34931e+01 Constr. rmsd 3.06016e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38690999 vol min/aver 0.335! load imb.: force 12.1% pme mesh/force 1.107 Step Time 38691000 77382.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58003e+03 2.42122e+04 1.80407e+04 1.62126e+02 3.31175e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55729e+04 -2.69949e+03 -2.58998e+05 5.91925e+02 -1.45226e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52836e+04 -8.99427e+04 1.38332e+06 2.95910e+02 -1.16543e+02 Constr. rmsd 2.86022e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38691999 vol min/aver 0.318! load imb.: force 13.1% pme mesh/force 1.066 Step Time 38692000 77384.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41189e+03 2.42324e+04 1.81782e+04 2.11869e+02 3.52856e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60127e+04 -2.78132e+03 -2.58836e+05 6.02683e+02 -1.44439e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49099e+04 -8.95289e+04 1.38339e+06 2.93909e+02 -3.62319e+01 Constr. rmsd 2.91714e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38692999 vol min/aver 0.320! load imb.: force 13.9% pme mesh/force 1.075 Step Time 38693000 77386.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43316e+03 2.42325e+04 1.80650e+04 2.03346e+02 3.37278e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55927e+04 -2.57824e+03 -2.58842e+05 6.09257e+02 -1.44911e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60177e+04 -8.88935e+04 1.38341e+06 2.99839e+02 -6.60401e+01 Constr. rmsd 3.01490e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38693999 vol min/aver 0.317! load imb.: force 12.8% pme mesh/force 1.077 Step Time 38694000 77388.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67016e+03 2.43158e+04 1.81741e+04 1.59195e+02 3.36548e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55816e+04 -2.54150e+03 -2.57385e+05 6.19008e+02 -1.43041e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58642e+04 -8.71771e+04 1.38354e+06 2.99017e+02 1.52706e+02 Constr. rmsd 3.11682e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38694999 vol min/aver 0.308! load imb.: force 9.4% pme mesh/force 1.104 Step Time 38695000 77390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42532e+03 2.45906e+04 1.79948e+04 1.55757e+02 3.44408e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57224e+04 -2.63144e+03 -2.58526e+05 6.33349e+02 -1.44192e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55895e+04 -8.86021e+04 1.38352e+06 2.97547e+02 1.07530e+02 Constr. rmsd 2.94571e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38695999 vol min/aver 0.303! load imb.: force 12.2% pme mesh/force 1.086 Step Time 38696000 77392.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30933e+03 2.44340e+04 1.80382e+04 1.57269e+02 3.40609e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60803e+04 -2.48581e+03 -2.58854e+05 5.87715e+02 -1.44327e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49144e+04 -8.94128e+04 1.38361e+06 2.93933e+02 2.42246e+02 Constr. rmsd 2.94525e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38696999 vol min/aver 0.293! load imb.: force 10.1% pme mesh/force 1.060 Step Time 38697000 77394.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66910e+03 2.38602e+04 1.80677e+04 1.91524e+02 3.41538e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57501e+04 -2.84086e+03 -2.58249e+05 6.43838e+02 -1.44491e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57839e+04 -8.87075e+04 1.38350e+06 2.98588e+02 -4.47570e+02 Constr. rmsd 3.05508e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38697999 vol min/aver 0.282! load imb.: force 12.7% pme mesh/force 1.043 Step Time 38698000 77396.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41400e+03 2.44059e+04 1.80037e+04 2.15291e+02 3.47383e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57390e+04 -2.17635e+03 -2.58930e+05 6.26226e+02 -1.44228e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52669e+04 -8.89615e+04 1.38361e+06 2.95820e+02 -2.27915e+02 Constr. rmsd 2.92403e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 38698999 vol min/aver 0.266! load imb.: force 11.8% pme mesh/force 1.047 Step Time 38699000 77398.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59520e+03 2.46980e+04 1.79115e+04 1.70620e+02 3.31869e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56541e+04 -2.59043e+03 -2.58522e+05 6.00595e+02 -1.44164e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46994e+04 -8.94646e+04 1.38378e+06 2.92783e+02 4.60181e+01 Constr. rmsd 3.09388e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38699999 vol min/aver 0.271! load imb.: force 14.1% pme mesh/force 1.050 Step Time 38700000 77400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56368e+03 2.45966e+04 1.78868e+04 1.69791e+02 3.53346e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58199e+04 -2.76217e+03 -2.58087e+05 5.79005e+02 -1.43700e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58437e+04 -8.78561e+04 1.38371e+06 2.98907e+02 5.70176e+01 Constr. rmsd 3.03396e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38700999 vol min/aver 0.273! load imb.: force 14.4% pme mesh/force 1.060 Step Time 38701000 77402.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30699e+03 2.45099e+04 1.80472e+04 1.66308e+02 3.46568e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57839e+04 -1.97708e+03 -2.58899e+05 6.57101e+02 -1.43938e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57491e+04 -8.81893e+04 1.38364e+06 2.98401e+02 2.07742e+02 Constr. rmsd 3.22747e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38701999 vol min/aver 0.290! load imb.: force 12.5% pme mesh/force 1.084 Step Time 38702000 77404.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47445e+03 2.42503e+04 1.78174e+04 1.68504e+02 3.38757e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58941e+04 -2.73117e+03 -2.58210e+05 6.20705e+02 -1.44328e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49031e+04 -8.94246e+04 1.38364e+06 2.93873e+02 -8.85193e-01 Constr. rmsd 3.03477e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38702999 vol min/aver 0.294! load imb.: force 10.7% pme mesh/force 1.085 Step Time 38703000 77406.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66413e+03 2.44874e+04 1.80669e+04 2.25023e+02 3.44975e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59070e+04 -2.46298e+03 -2.58530e+05 6.13671e+02 -1.43579e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54771e+04 -8.81023e+04 1.38367e+06 2.96945e+02 -2.90318e+02 Constr. rmsd 3.00918e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38703999 vol min/aver 0.316! load imb.: force 9.3% pme mesh/force 1.048 Step Time 38704000 77408.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66225e+03 2.46144e+04 1.80790e+04 2.18980e+02 3.50464e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60444e+04 -1.93827e+03 -2.58436e+05 6.07201e+02 -1.42644e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56738e+04 -8.69699e+04 1.38369e+06 2.97998e+02 -1.36161e+01 Constr. rmsd 3.12263e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38704999 vol min/aver 0.292! load imb.: force 9.0% pme mesh/force 1.088 Step Time 38705000 77410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38451e+03 2.44896e+04 1.80380e+04 1.72145e+02 3.47976e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58823e+04 -2.56283e+03 -2.57991e+05 6.36881e+02 -1.43471e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59130e+04 -8.75576e+04 1.38377e+06 2.99279e+02 -3.99094e+01 Constr. rmsd 3.01213e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38705999 vol min/aver 0.281! load imb.: force 11.9% pme mesh/force 1.047 Step Time 38706000 77412.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56110e+03 2.40988e+04 1.81373e+04 2.33708e+02 3.43891e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58497e+04 -2.10784e+03 -2.58735e+05 6.12035e+02 -1.43911e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54610e+04 -8.84504e+04 1.38384e+06 2.96859e+02 -2.27291e+02 Constr. rmsd 2.96121e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38706999 vol min/aver 0.302! load imb.: force 8.3% pme mesh/force 1.103 Step Time 38707000 77414.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42330e+03 2.39754e+04 1.79807e+04 1.76507e+02 3.42358e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59226e+04 -1.59177e+03 -2.59699e+05 6.17143e+02 -1.44772e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53657e+04 -8.94058e+04 1.38385e+06 2.96349e+02 2.84582e+02 Constr. rmsd 2.89902e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38707999 vol min/aver 0.305! load imb.: force 9.2% pme mesh/force 1.143 Step Time 38708000 77416.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45314e+03 2.43837e+04 1.80000e+04 1.95103e+02 3.38117e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56816e+04 -2.47143e+03 -2.58062e+05 6.69641e+02 -1.43769e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48991e+04 -8.88702e+04 1.38390e+06 2.93851e+02 -8.15671e+01 Constr. rmsd 2.93068e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 38708999 vol min/aver 0.315! load imb.: force 9.8% pme mesh/force 1.122 Step Time 38709000 77418.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34571e+03 2.44486e+04 1.80318e+04 1.62207e+02 3.45918e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58437e+04 -3.06957e+03 -2.57554e+05 6.33120e+02 -1.43699e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52953e+04 -8.84041e+04 1.38397e+06 2.95972e+02 -1.72173e+01 Constr. rmsd 2.98613e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38709999 vol min/aver 0.303! load imb.: force 12.8% pme mesh/force 1.098 Step Time 38710000 77420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31934e+03 2.41406e+04 1.79796e+04 1.83455e+02 3.42679e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59816e+04 -2.36245e+03 -2.58557e+05 6.38543e+02 -1.44250e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52295e+04 -8.90201e+04 1.38390e+06 2.95620e+02 7.47363e+01 Constr. rmsd 2.99701e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38710999 vol min/aver 0.311! load imb.: force 10.0% pme mesh/force 1.095 Step Time 38711000 77422.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44452e+03 2.41482e+04 1.80420e+04 1.96909e+02 3.47229e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57390e+04 -1.95005e+03 -2.59715e+05 6.27806e+02 -1.44995e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48168e+04 -9.01778e+04 1.38409e+06 2.93411e+02 4.90497e+02 Constr. rmsd 3.03052e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38711999 vol min/aver 0.315! load imb.: force 9.8% pme mesh/force 1.085 Step Time 38712000 77424.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48439e+03 2.42881e+04 1.81366e+04 1.77749e+02 3.44154e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56831e+04 -2.26643e+03 -2.58439e+05 6.12342e+02 -1.43882e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49231e+04 -8.89587e+04 1.38404e+06 2.93980e+02 9.57058e+01 Constr. rmsd 2.91903e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38712999 vol min/aver 0.327! load imb.: force 8.0% pme mesh/force 1.110 Step Time 38713000 77426.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62807e+03 2.44915e+04 1.81110e+04 1.85004e+02 3.42029e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56217e+04 -2.79795e+03 -2.57716e+05 6.69994e+02 -1.43386e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51198e+04 -8.82663e+04 1.38407e+06 2.95033e+02 -4.05656e+02 Constr. rmsd 2.94959e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38713999 vol min/aver 0.337! load imb.: force 9.8% pme mesh/force 1.138 Step Time 38714000 77428.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64229e+03 2.42452e+04 1.81335e+04 1.58092e+02 3.52620e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58620e+04 -2.77585e+03 -2.58460e+05 6.37007e+02 -1.44031e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56650e+04 -8.83662e+04 1.38426e+06 2.97951e+02 9.02744e+01 Constr. rmsd 3.02267e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38714999 vol min/aver 0.330! load imb.: force 10.5% pme mesh/force 1.112 Step Time 38715000 77430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54109e+03 2.44737e+04 1.79546e+04 2.08201e+02 3.52126e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57309e+04 -2.59851e+03 -2.58517e+05 6.02271e+02 -1.44084e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58465e+04 -8.82375e+04 1.38423e+06 2.98922e+02 2.98381e+02 Constr. rmsd 3.17150e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38715999 vol min/aver 0.332! load imb.: force 10.4% pme mesh/force 1.082 Step Time 38716000 77432.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46575e+03 2.40893e+04 1.81224e+04 2.05444e+02 3.38684e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58075e+04 -2.82051e+03 -2.58225e+05 5.81290e+02 -1.44387e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46616e+04 -8.97251e+04 1.38423e+06 2.92580e+02 -4.91448e+02 Constr. rmsd 2.98418e-06 DD step 38716999 vol min/aver 0.329 load imb.: force 9.4% pme mesh/force 1.075 Step Time 38717000 77434.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40502e+03 2.42155e+04 1.80007e+04 1.82412e+02 3.41549e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58378e+04 -2.44534e+03 -2.59496e+05 6.19406e+02 -1.45265e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41722e+04 -9.10924e+04 1.38434e+06 2.89961e+02 -5.34212e+02 Constr. rmsd 2.76917e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38717999 vol min/aver 0.341! load imb.: force 10.3% pme mesh/force 1.105 Step Time 38718000 77436.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44090e+03 2.42502e+04 1.79776e+04 1.98519e+02 3.52060e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59042e+04 -2.53827e+03 -2.58679e+05 5.94639e+02 -1.44330e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49815e+04 -8.93487e+04 1.38433e+06 2.94293e+02 1.72818e+02 Constr. rmsd 3.02712e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38718999 vol min/aver 0.332! load imb.: force 14.6% pme mesh/force 1.067 Step Time 38719000 77438.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49931e+03 2.47524e+04 1.80045e+04 2.22018e+02 3.40297e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58412e+04 -2.31495e+03 -2.58497e+05 5.73036e+02 -1.43516e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50884e+04 -8.84277e+04 1.38431e+06 2.94865e+02 -1.08398e+02 Constr. rmsd 2.95871e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38719999 vol min/aver 0.356! load imb.: force 9.2% pme mesh/force 1.134 Step Time 38720000 77440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51263e+03 2.42520e+04 1.80958e+04 1.83035e+02 3.50091e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58802e+04 -2.22107e+03 -2.59575e+05 5.86719e+02 -1.44785e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51002e+04 -8.96848e+04 1.38436e+06 2.94928e+02 -4.27646e+01 Constr. rmsd 2.92670e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38720999 vol min/aver 0.343! load imb.: force 11.5% pme mesh/force 1.143 Step Time 38721000 77442.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51760e+03 2.48183e+04 1.79490e+04 1.63120e+02 3.49928e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58593e+04 -1.73804e+03 -2.59104e+05 5.96451e+02 -1.43439e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47333e+04 -8.87062e+04 1.38450e+06 2.92964e+02 3.40129e+02 Constr. rmsd 3.12384e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38721999 vol min/aver 0.340! load imb.: force 9.6% pme mesh/force 1.080 Step Time 38722000 77444.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47381e+03 2.45271e+04 1.80145e+04 1.74065e+02 3.36227e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56444e+04 -2.17732e+03 -2.58659e+05 6.15625e+02 -1.44025e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56950e+04 -8.83297e+04 1.38456e+06 2.98111e+02 3.21578e+02 Constr. rmsd 3.00319e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38722999 vol min/aver 0.326! load imb.: force 15.0% pme mesh/force 1.106 Step Time 38723000 77446.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48501e+03 2.47099e+04 1.80832e+04 1.62770e+02 3.36783e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56188e+04 -1.75430e+03 -2.58834e+05 6.22623e+02 -1.43538e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61402e+04 -8.73976e+04 1.38464e+06 3.00494e+02 1.43982e+02 Constr. rmsd 3.07647e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38723999 vol min/aver 0.333! load imb.: force 12.6% pme mesh/force 1.109 Step Time 38724000 77448.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45816e+03 2.43074e+04 1.80641e+04 2.11923e+02 3.46340e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58215e+04 -3.05701e+03 -2.57919e+05 6.22278e+02 -1.44027e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56952e+04 -8.83319e+04 1.38459e+06 2.98113e+02 -5.09277e+01 Constr. rmsd 2.99957e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38724999 vol min/aver 0.333! load imb.: force 9.4% pme mesh/force 1.082 Step Time 38725000 77450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54794e+03 2.46652e+04 1.79034e+04 1.80308e+02 3.42070e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58619e+04 -2.53918e+03 -2.58272e+05 6.10038e+02 -1.43622e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55600e+04 -8.80617e+04 1.38455e+06 2.97389e+02 -1.92026e+02 Constr. rmsd 3.17981e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38725999 vol min/aver 0.345! load imb.: force 11.3% pme mesh/force 1.097 Step Time 38726000 77452.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37223e+03 2.48915e+04 1.80870e+04 2.10662e+02 3.35708e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58567e+04 -2.05000e+03 -2.58932e+05 6.27827e+02 -1.43579e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52534e+04 -8.83259e+04 1.38478e+06 2.95748e+02 -1.65820e+02 Constr. rmsd 2.99415e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38726999 vol min/aver 0.342! load imb.: force 10.7% pme mesh/force 1.055 Step Time 38727000 77454.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47047e+03 2.44473e+04 1.78588e+04 1.67552e+02 3.31515e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59359e+04 -1.85801e+03 -2.59285e+05 6.42145e+02 -1.44306e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55370e+04 -8.87688e+04 1.38470e+06 2.97266e+02 -1.17586e+02 Constr. rmsd 3.09791e-06 DD step 38727999 vol min/aver 0.338 load imb.: force 11.7% pme mesh/force 1.086 Step Time 38728000 77456.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30349e+03 2.41731e+04 1.79640e+04 1.71094e+02 3.42028e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59560e+04 -2.32804e+03 -2.59065e+05 6.16018e+02 -1.44789e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51823e+04 -8.96067e+04 1.38481e+06 2.95367e+02 -1.89787e+01 Constr. rmsd 2.99888e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38728999 vol min/aver 0.362! load imb.: force 17.9% pme mesh/force 1.020 Step Time 38729000 77458.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68221e+03 2.45191e+04 1.80693e+04 2.05997e+02 3.37018e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58381e+04 -2.88008e+03 -2.58162e+05 6.09734e+02 -1.43747e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54016e+04 -8.83453e+04 1.38462e+06 2.96541e+02 -5.40558e+02 Constr. rmsd 2.94141e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38729999 vol min/aver 0.352! load imb.: force 9.1% pme mesh/force 1.068 Step Time 38730000 77460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45038e+03 2.46405e+04 1.79888e+04 2.11611e+02 3.41767e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58214e+04 -2.16536e+03 -2.59183e+05 6.32928e+02 -1.44185e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49494e+04 -8.92359e+04 1.38463e+06 2.94121e+02 -2.24997e+02 Constr. rmsd 2.99546e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38730999 vol min/aver 0.346! load imb.: force 11.5% pme mesh/force 1.076 Step Time 38731000 77462.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56242e+03 2.42180e+04 1.81592e+04 1.66647e+02 3.46900e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57908e+04 -2.15492e+03 -2.58907e+05 6.17314e+02 -1.44078e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46967e+04 -8.93815e+04 1.38468e+06 2.92768e+02 -4.39364e+02 Constr. rmsd 2.99321e-06 DD step 38731999 vol min/aver 0.351 load imb.: force 10.5% pme mesh/force 1.103 Step Time 38732000 77464.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57346e+03 2.44547e+04 1.80053e+04 1.91945e+02 3.45620e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59477e+04 -1.91709e+03 -2.59333e+05 6.04794e+02 -1.44016e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52768e+04 -8.87390e+04 1.38470e+06 2.95873e+02 -7.00395e+00 Constr. rmsd 2.93702e-06 DD step 38732999 vol min/aver 0.339 load imb.: force 12.3% pme mesh/force 1.108 Step Time 38733000 77466.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49171e+03 2.45660e+04 1.79573e+04 1.56607e+02 3.43030e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57960e+04 -2.40170e+03 -2.58054e+05 6.38105e+02 -1.43419e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58733e+04 -8.75459e+04 1.38477e+06 2.99066e+02 -6.19967e+01 Constr. rmsd 3.05588e-06 DD step 38733999 vol min/aver 0.343 load imb.: force 13.3% pme mesh/force 1.102 Step Time 38734000 77468.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39611e+03 2.40998e+04 1.79487e+04 1.89896e+02 3.37967e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58520e+04 -2.37650e+03 -2.58213e+05 6.33363e+02 -1.44090e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53142e+04 -8.87755e+04 1.38467e+06 2.96073e+02 -7.02131e+01 Constr. rmsd 2.94817e-06 DD step 38734999 vol min/aver 0.331 load imb.: force 10.2% pme mesh/force 1.101 Step Time 38735000 77470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39690e+03 2.48091e+04 1.79102e+04 1.89516e+02 3.39199e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56747e+04 -3.04741e+03 -2.57169e+05 6.49072e+02 -1.43194e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51559e+04 -8.80386e+04 1.38477e+06 2.95226e+02 -1.91497e+02 Constr. rmsd 2.96627e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 38735999 vol min/aver 0.331! load imb.: force 11.6% pme mesh/force 1.090 Step Time 38736000 77472.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65382e+03 2.44638e+04 1.80017e+04 1.94962e+02 3.37261e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56837e+04 -2.32071e+03 -2.58406e+05 5.84428e+02 -1.43771e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46412e+04 -8.91299e+04 1.38487e+06 2.92471e+02 -4.08659e+02 Constr. rmsd 3.03785e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 38736999 vol min/aver 0.299! load imb.: force 9.7% pme mesh/force 1.078 Step Time 38737000 77474.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52044e+03 2.47643e+04 1.80428e+04 1.96793e+02 3.53608e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56576e+04 -2.66663e+03 -2.58199e+05 6.47970e+02 -1.43499e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53161e+04 -8.81832e+04 1.38496e+06 2.96084e+02 -5.51503e+01 Constr. rmsd 3.07669e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38737999 vol min/aver 0.319! load imb.: force 11.2% pme mesh/force 1.096 Step Time 38738000 77476.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65118e+03 2.39708e+04 1.80599e+04 1.86674e+02 3.45965e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58621e+04 -2.06096e+03 -2.58898e+05 6.15424e+02 -1.44154e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55417e+04 -8.86121e+04 1.38496e+06 2.97291e+02 -3.35349e+02 Constr. rmsd 2.91513e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38738999 vol min/aver 0.285! load imb.: force 12.5% pme mesh/force 1.096 Step Time 38739000 77478.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55441e+03 2.47040e+04 1.78762e+04 1.79685e+02 3.42996e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57738e+04 -3.06345e+03 -2.57231e+05 6.21472e+02 -1.43155e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53246e+04 -8.78304e+04 1.38495e+06 2.96129e+02 -2.08423e+01 Constr. rmsd 3.05451e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 38739999 vol min/aver 0.274! load imb.: force 10.0% pme mesh/force 1.103 Step Time 38740000 77480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49790e+03 2.41127e+04 1.82699e+04 1.69622e+02 3.50709e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59729e+04 -2.01136e+03 -2.59324e+05 5.93325e+02 -1.44212e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54778e+04 -8.87337e+04 1.38508e+06 2.96949e+02 4.58388e+02 Constr. rmsd 3.00341e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38740999 vol min/aver 0.268! load imb.: force 11.3% pme mesh/force 1.079 Step Time 38741000 77482.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55694e+03 2.43924e+04 1.79797e+04 1.51137e+02 3.32621e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53637e+04 -1.35561e+03 -2.58969e+05 6.08507e+02 -1.43946e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55286e+04 -8.84170e+04 1.38501e+06 2.97221e+02 -1.89851e+02 Constr. rmsd 3.00014e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38741999 vol min/aver 0.271! load imb.: force 11.5% pme mesh/force 1.091 Step Time 38742000 77484.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67203e+03 2.46491e+04 1.78273e+04 1.56496e+02 3.43375e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56858e+04 -2.95451e+03 -2.57650e+05 6.51140e+02 -1.43529e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58049e+04 -8.77241e+04 1.38503e+06 2.98700e+02 -1.12098e+02 Constr. rmsd 3.04522e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38742999 vol min/aver 0.274! load imb.: force 10.3% pme mesh/force 1.068 Step Time 38743000 77486.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52355e+03 2.44987e+04 1.79218e+04 1.89653e+02 3.42486e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58676e+04 -2.76870e+03 -2.57941e+05 6.38337e+02 -1.43646e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61700e+04 -8.74756e+04 1.38522e+06 3.00654e+02 -4.05493e+02 Constr. rmsd 3.14365e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38743999 vol min/aver 0.282! load imb.: force 10.6% pme mesh/force 1.081 Step Time 38744000 77488.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62333e+03 2.45277e+04 1.81218e+04 2.07344e+02 3.44560e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56984e+04 -2.43811e+03 -2.57811e+05 6.22999e+02 -1.43002e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55723e+04 -8.74296e+04 1.38529e+06 2.97455e+02 2.18810e+02 Constr. rmsd 2.93291e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38744999 vol min/aver 0.283! load imb.: force 10.7% pme mesh/force 1.073 Step Time 38745000 77490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61990e+03 2.45163e+04 1.80375e+04 1.73499e+02 3.36010e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58141e+04 -1.82568e+03 -2.59078e+05 6.38915e+02 -1.43744e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50975e+04 -8.86461e+04 1.38540e+06 2.94914e+02 -1.35087e+02 Constr. rmsd 2.88815e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38745999 vol min/aver 0.302! load imb.: force 10.0% pme mesh/force 1.083 Step Time 38746000 77492.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33448e+03 2.43964e+04 1.81381e+04 1.81879e+02 3.33502e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54707e+04 -2.51940e+03 -2.58626e+05 6.13492e+02 -1.44675e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51548e+04 -8.95202e+04 1.38558e+06 2.95220e+02 6.54559e+01 Constr. rmsd 2.94056e-06 DD step 38746999 vol min/aver 0.299 load imb.: force 15.9% pme mesh/force 1.041 Step Time 38747000 77494.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36414e+03 2.36053e+04 1.81648e+04 1.73280e+02 3.38356e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56559e+04 -1.94558e+03 -2.58875e+05 5.98663e+02 -1.44874e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44803e+04 -9.03942e+04 1.38540e+06 2.91610e+02 -1.26178e+02 Constr. rmsd 2.96248e-06 DD step 38747999 vol min/aver 0.295 load imb.: force 10.1% pme mesh/force 1.096 Step Time 38748000 77496.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48344e+03 2.38466e+04 1.81574e+04 1.85466e+02 3.52376e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56780e+04 -2.22359e+03 -2.59656e+05 5.98039e+02 -1.45407e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51791e+04 -9.02280e+04 1.38558e+06 2.95350e+02 5.60439e+02 Constr. rmsd 2.80251e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38748999 vol min/aver 0.316! load imb.: force 14.3% pme mesh/force 1.074 Step Time 38749000 77498.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40044e+03 2.43626e+04 1.80802e+04 2.11651e+02 3.50615e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57580e+04 -1.97861e+03 -2.59010e+05 6.26247e+02 -1.44043e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51443e+04 -8.88988e+04 1.38566e+06 2.95164e+02 8.04592e+02 Constr. rmsd 2.97887e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 38749999 vol min/aver 0.304! load imb.: force 13.6% pme mesh/force 1.045 Step Time 38750000 77500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34980e+03 2.41813e+04 1.80069e+04 1.54978e+02 3.46598e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59618e+04 -2.43252e+03 -2.58733e+05 6.41518e+02 -1.44403e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56107e+04 -8.87924e+04 1.38566e+06 2.97660e+02 -1.39470e+02 Constr. rmsd 3.04453e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 38750999 vol min/aver 0.314! load imb.: force 10.4% pme mesh/force 1.069 Step Time 38751000 77502.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63531e+03 2.45371e+04 1.79592e+04 1.84980e+02 3.31270e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58355e+04 -2.55133e+03 -2.58816e+05 6.23097e+02 -1.44279e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50740e+04 -8.92052e+04 1.38578e+06 2.94788e+02 -1.62605e+02 Constr. rmsd 2.90827e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 38751999 vol min/aver 0.323! load imb.: force 10.4% pme mesh/force 1.057 Step Time 38752000 77504.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69477e+03 2.40941e+04 1.80012e+04 1.98535e+02 3.48083e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56237e+04 -2.42268e+03 -2.58958e+05 6.22333e+02 -1.44665e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58515e+04 -8.88139e+04 1.38580e+06 2.98949e+02 -4.33865e+02 Constr. rmsd 3.19241e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38752999 vol min/aver 0.311! load imb.: force 12.1% pme mesh/force 1.121 Step Time 38753000 77506.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42036e+03 2.39814e+04 1.81198e+04 1.86060e+02 3.39509e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59543e+04 -2.01828e+03 -2.59304e+05 6.12344e+02 -1.44653e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53547e+04 -8.92984e+04 1.38579e+06 2.96290e+02 1.94674e+02 Constr. rmsd 3.09653e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38753999 vol min/aver 0.298! load imb.: force 11.5% pme mesh/force 1.071 Step Time 38754000 77508.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48643e+03 2.45123e+04 1.80046e+04 1.63999e+02 3.42368e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58544e+04 -2.24397e+03 -2.58758e+05 6.22089e+02 -1.43935e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55861e+04 -8.83488e+04 1.38578e+06 2.97529e+02 -4.67871e+02 Constr. rmsd 3.17703e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38754999 vol min/aver 0.280! load imb.: force 11.7% pme mesh/force 1.048 Step Time 38755000 77510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51942e+03 2.43569e+04 1.81967e+04 1.84797e+02 3.46938e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58224e+04 -3.43349e+03 -2.56963e+05 6.16032e+02 -1.43231e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59697e+04 -8.72616e+04 1.38578e+06 2.99582e+02 2.81219e+02 Constr. rmsd 2.94222e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 38755999 vol min/aver 0.290! load imb.: force 14.6% pme mesh/force 1.075 Step Time 38756000 77512.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40483e+03 2.44170e+04 1.80148e+04 1.71692e+02 3.50133e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59884e+04 -1.46497e+03 -2.59580e+05 6.05781e+02 -1.43941e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62390e+04 -8.77022e+04 1.38577e+06 3.01023e+02 3.60639e+02 Constr. rmsd 2.97385e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38756999 vol min/aver 0.283! load imb.: force 10.0% pme mesh/force 1.092 Step Time 38757000 77514.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45502e+03 2.42098e+04 1.81417e+04 1.94321e+02 3.45915e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61537e+04 -2.96472e+03 -2.58124e+05 6.21179e+02 -1.43854e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62264e+04 -8.76273e+04 1.38577e+06 3.00956e+02 -1.38284e+02 Constr. rmsd 3.02690e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 38757999 vol min/aver 0.290! load imb.: force 12.5% pme mesh/force 1.075 Step Time 38758000 77516.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41773e+03 2.41709e+04 1.81187e+04 1.72103e+02 3.49945e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61658e+04 -2.00418e+03 -2.59223e+05 6.43264e+02 -1.44039e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57671e+04 -8.82720e+04 1.38594e+06 2.98498e+02 -1.06867e+02 Constr. rmsd 3.13215e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 38758999 vol min/aver 0.327! load imb.: force 9.2% pme mesh/force 1.049 Step Time 38759000 77518.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60663e+03 2.41801e+04 1.79778e+04 2.02705e+02 3.47522e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60445e+04 -2.50261e+03 -2.58535e+05 6.20567e+02 -1.43930e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55469e+04 -8.83834e+04 1.38587e+06 2.97319e+02 -1.25703e+02 Constr. rmsd 3.05000e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38759999 vol min/aver 0.305! load imb.: force 10.3% pme mesh/force 1.054 Step Time 38760000 77520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51543e+03 2.40620e+04 1.79916e+04 1.62347e+02 3.45284e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61387e+04 -2.44189e+03 -2.58928e+05 6.10373e+02 -1.44436e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61823e+04 -8.82540e+04 1.38586e+06 3.00720e+02 8.09885e+01 Constr. rmsd 3.02397e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 38760999 vol min/aver 0.319! load imb.: force 13.3% pme mesh/force 1.069 Step Time 38761000 77522.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57073e+03 2.42044e+04 1.82085e+04 1.93967e+02 3.45236e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61811e+04 -2.44523e+03 -2.58874e+05 5.79234e+02 -1.43929e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51507e+04 -8.87787e+04 1.38595e+06 2.95198e+02 -2.76224e+02 Constr. rmsd 2.93983e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38761999 vol min/aver 0.311! load imb.: force 11.4% pme mesh/force 1.094 Step Time 38762000 77524.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59118e+03 2.43549e+04 1.80084e+04 1.63851e+02 3.48925e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63443e+04 -2.42265e+03 -2.59467e+05 6.15761e+02 -1.44322e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50657e+04 -8.92560e+04 1.38598e+06 2.94743e+02 7.02599e+01 Constr. rmsd 3.08163e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38762999 vol min/aver 0.272! load imb.: force 10.4% pme mesh/force 1.076 Step Time 38763000 77526.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44599e+03 2.42652e+04 1.79774e+04 1.95981e+02 3.48572e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64157e+04 -2.51974e+03 -2.59657e+05 6.16838e+02 -1.44774e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51357e+04 -8.96378e+04 1.38604e+06 2.95118e+02 -1.03844e+02 Constr. rmsd 2.94268e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38763999 vol min/aver 0.261! load imb.: force 12.3% pme mesh/force 1.057 Step Time 38764000 77528.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52871e+03 2.40742e+04 1.80669e+04 1.81143e+02 3.50625e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62610e+04 -2.16292e+03 -2.59398e+05 5.93202e+02 -1.44350e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54427e+04 -8.89070e+04 1.38602e+06 2.96761e+02 3.28536e+02 Constr. rmsd 3.15516e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38764999 vol min/aver 0.313! load imb.: force 15.4% pme mesh/force 1.070 Step Time 38765000 77530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56716e+03 2.43339e+04 1.79008e+04 1.86197e+02 3.40767e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65061e+04 -2.43179e+03 -2.59060e+05 6.23060e+02 -1.43967e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47385e+04 -8.92289e+04 1.38612e+06 2.92992e+02 -9.41580e+01 Constr. rmsd 2.96368e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38765999 vol min/aver 0.316! load imb.: force 11.9% pme mesh/force 1.050 Step Time 38766000 77532.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38302e+03 2.42474e+04 1.80585e+04 1.89418e+02 3.38134e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58970e+04 -2.70003e+03 -2.59154e+05 6.56641e+02 -1.45041e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58834e+04 -8.91576e+04 1.38620e+06 2.99120e+02 -8.99857e+01 Constr. rmsd 3.02834e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38766999 vol min/aver 0.331! load imb.: force 10.1% pme mesh/force 1.078 Step Time 38767000 77534.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50271e+03 2.42852e+04 1.82229e+04 2.02728e+02 3.47938e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60519e+04 -2.63210e+03 -2.58690e+05 5.91812e+02 -1.43985e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55861e+04 -8.83990e+04 1.38616e+06 2.97529e+02 8.89259e+01 Constr. rmsd 2.94578e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38767999 vol min/aver 0.318! load imb.: force 13.0% pme mesh/force 1.073 Step Time 38768000 77536.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64768e+03 2.43043e+04 1.79818e+04 1.98454e+02 3.42030e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60471e+04 -2.14972e+03 -2.58901e+05 6.13286e+02 -1.43838e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50789e+04 -8.87593e+04 1.38632e+06 2.94814e+02 1.40408e+02 Constr. rmsd 2.90973e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38768999 vol min/aver 0.320! load imb.: force 13.4% pme mesh/force 1.047 Step Time 38769000 77538.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42926e+03 2.43410e+04 1.80334e+04 1.77009e+02 3.38428e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61933e+04 -2.13782e+03 -2.59784e+05 5.96096e+02 -1.44768e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52249e+04 -8.95430e+04 1.38633e+06 2.95596e+02 -5.24665e+01 Constr. rmsd 2.87506e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38769999 vol min/aver 0.305! load imb.: force 11.3% pme mesh/force 1.064 Step Time 38770000 77540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45434e+03 2.42136e+04 1.80972e+04 1.97988e+02 3.44494e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61827e+04 -2.15084e+03 -2.59862e+05 6.35053e+02 -1.44787e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58608e+04 -8.89258e+04 1.38629e+06 2.98999e+02 -6.00689e+02 Constr. rmsd 3.01550e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38770999 vol min/aver 0.292! load imb.: force 12.5% pme mesh/force 1.078 Step Time 38771000 77542.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.19332e+03 2.49039e+04 1.78382e+04 1.76455e+02 3.41909e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60650e+04 -2.36692e+03 -2.58688e+05 6.17143e+02 -1.43842e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50115e+04 -8.88304e+04 1.38641e+06 2.94453e+02 5.10042e+02 Constr. rmsd 2.82226e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38771999 vol min/aver 0.304! load imb.: force 12.2% pme mesh/force 1.053 Step Time 38772000 77544.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55833e+03 2.39144e+04 1.79202e+04 2.30957e+02 3.49033e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62678e+04 -2.93873e+03 -2.58264e+05 5.96248e+02 -1.44225e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52226e+04 -8.90020e+04 1.38648e+06 2.95583e+02 2.37294e+02 Constr. rmsd 2.99818e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38772999 vol min/aver 0.300! load imb.: force 9.9% pme mesh/force 1.063 Step Time 38773000 77546.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52660e+03 2.37382e+04 1.78456e+04 1.97397e+02 3.42602e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63022e+04 -2.32178e+03 -2.59005e+05 6.04552e+02 -1.44686e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50327e+04 -8.96532e+04 1.38639e+06 2.94567e+02 -2.89324e+02 Constr. rmsd 2.96839e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38773999 vol min/aver 0.293! load imb.: force 11.7% pme mesh/force 1.100 Step Time 38774000 77548.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60842e+03 2.41687e+04 1.79919e+04 1.69400e+02 3.43241e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64489e+04 -2.52807e+03 -2.58635e+05 5.66446e+02 -1.43776e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55504e+04 -8.82261e+04 1.38645e+06 2.97338e+02 -3.24970e+01 Constr. rmsd 2.89347e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38774999 vol min/aver 0.295! load imb.: force 10.5% pme mesh/force 1.051 Step Time 38775000 77550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41377e+03 2.42657e+04 1.79024e+04 1.92377e+02 3.37699e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62841e+04 -1.79304e+03 -2.59470e+05 5.95127e+02 -1.44232e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50412e+04 -8.91909e+04 1.38655e+06 2.94612e+02 -4.36850e+02 Constr. rmsd 3.00988e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38775999 vol min/aver 0.294! load imb.: force 10.3% pme mesh/force 1.097 Step Time 38776000 77552.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50511e+03 2.41001e+04 1.78594e+04 2.08663e+02 3.50376e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63364e+04 -2.89626e+03 -2.58957e+05 5.98410e+02 -1.44741e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49922e+04 -8.97490e+04 1.38669e+06 2.94350e+02 -1.69979e+02 Constr. rmsd 2.89023e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38776999 vol min/aver 0.284! load imb.: force 10.2% pme mesh/force 1.064 Step Time 38777000 77554.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49929e+03 2.42811e+04 1.79951e+04 2.01095e+02 3.46863e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65427e+04 -2.40400e+03 -2.60153e+05 6.00476e+02 -1.44969e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47878e+04 -9.01808e+04 1.38689e+06 2.93256e+02 8.59633e+01 Constr. rmsd 2.87912e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38777999 vol min/aver 0.289! load imb.: force 11.8% pme mesh/force 1.097 Step Time 38778000 77556.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45789e+03 2.44116e+04 1.79155e+04 1.88972e+02 3.43567e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62332e+04 -2.52193e+03 -2.59073e+05 5.81567e+02 -1.44371e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52979e+04 -8.90727e+04 1.38676e+06 2.95986e+02 1.48384e+02 Constr. rmsd 3.01434e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38778999 vol min/aver 0.267! load imb.: force 13.5% pme mesh/force 1.094 Step Time 38779000 77558.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53356e+03 2.38308e+04 1.77990e+04 2.06480e+02 3.47264e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64779e+04 -2.33750e+03 -2.59495e+05 6.49842e+02 -1.44862e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56546e+04 -8.92078e+04 1.38677e+06 2.97895e+02 1.89410e+02 Constr. rmsd 3.00633e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38779999 vol min/aver 0.278! load imb.: force 11.1% pme mesh/force 1.069 Step Time 38780000 77560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36196e+03 2.40145e+04 1.76917e+04 1.85056e+02 3.41647e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64833e+04 -1.79202e+03 -2.59923e+05 5.85825e+02 -1.44976e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49210e+04 -9.00554e+04 1.38690e+06 2.93969e+02 3.30785e+02 Constr. rmsd 2.87926e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38780999 vol min/aver 0.298! load imb.: force 9.4% pme mesh/force 1.058 Step Time 38781000 77562.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55736e+03 2.41086e+04 1.77046e+04 1.57833e+02 3.38033e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63899e+04 -2.86836e+03 -2.58095e+05 6.34080e+02 -1.44031e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60945e+04 -8.79366e+04 1.38687e+06 3.00250e+02 4.21648e+02 Constr. rmsd 3.13440e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38781999 vol min/aver 0.263! load imb.: force 10.4% pme mesh/force 1.064 Step Time 38782000 77564.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45708e+03 2.44054e+04 1.78589e+04 2.22122e+02 3.33336e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62645e+04 -2.56876e+03 -2.59030e+05 5.58457e+02 -1.44499e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58573e+04 -8.86418e+04 1.38681e+06 2.98980e+02 -3.96983e+02 Constr. rmsd 3.15643e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38782999 vol min/aver 0.252! load imb.: force 8.8% pme mesh/force 1.070 Step Time 38783000 77566.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64146e+03 2.40777e+04 1.77325e+04 1.91015e+02 3.36734e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61379e+04 -2.02587e+03 -2.59631e+05 6.48341e+02 -1.44861e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60021e+04 -8.88588e+04 1.38666e+06 2.99756e+02 -4.06932e+02 Constr. rmsd 3.04431e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38783999 vol min/aver 0.261! load imb.: force 11.0% pme mesh/force 1.070 Step Time 38784000 77568.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50667e+03 2.46992e+04 1.77557e+04 1.49509e+02 3.34596e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63469e+04 -2.70275e+03 -2.58193e+05 6.33746e+02 -1.43458e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48031e+04 -8.86552e+04 1.38669e+06 2.93338e+02 -6.58882e+01 Constr. rmsd 3.05172e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38784999 vol min/aver 0.269! load imb.: force 10.1% pme mesh/force 1.046 Step Time 38785000 77570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52520e+03 2.42441e+04 1.78379e+04 1.74038e+02 3.36830e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61450e+04 -2.21739e+03 -2.58850e+05 6.11998e+02 -1.44161e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55492e+04 -8.86116e+04 1.38687e+06 2.97331e+02 4.39423e+02 Constr. rmsd 2.92669e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 38785999 vol min/aver 0.291! load imb.: force 8.3% pme mesh/force 1.070 Step Time 38786000 77572.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60696e+03 2.43497e+04 1.78820e+04 1.92504e+02 3.38228e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63712e+04 -2.88153e+03 -2.59374e+05 6.46551e+02 -1.44824e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54154e+04 -8.94086e+04 1.38703e+06 2.96615e+02 -2.99477e+02 Constr. rmsd 3.04074e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38786999 vol min/aver 0.289! load imb.: force 10.2% pme mesh/force 1.069 Step Time 38787000 77574.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54054e+03 2.40343e+04 1.79213e+04 1.60635e+02 3.45080e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63771e+04 -2.21778e+03 -2.59819e+05 6.42727e+02 -1.44910e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50488e+04 -8.98607e+04 1.38700e+06 2.94653e+02 1.75240e+02 Constr. rmsd 2.96646e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38787999 vol min/aver 0.304! load imb.: force 11.4% pme mesh/force 1.083 Step Time 38788000 77576.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46193e+03 2.43055e+04 1.78668e+04 1.76088e+02 3.39831e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61612e+04 -2.53762e+03 -2.59467e+05 6.10920e+02 -1.45024e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56986e+04 -8.93257e+04 1.38711e+06 2.98131e+02 -2.58059e+02 Constr. rmsd 3.06852e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38788999 vol min/aver 0.313! load imb.: force 15.0% pme mesh/force 1.072 Step Time 38789000 77578.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56664e+03 2.40734e+04 1.78427e+04 2.06198e+02 3.40680e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59381e+04 -2.74054e+03 -2.59000e+05 6.07584e+02 -1.45100e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52698e+04 -8.98298e+04 1.38702e+06 2.95835e+02 -9.09110e+01 Constr. rmsd 2.95979e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38789999 vol min/aver 0.317! load imb.: force 12.2% pme mesh/force 1.087 Step Time 38790000 77580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56888e+03 2.43730e+04 1.79401e+04 2.13391e+02 3.39828e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59919e+04 -1.71959e+03 -2.60015e+05 6.56333e+02 -1.44593e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53614e+04 -8.92314e+04 1.38712e+06 2.96326e+02 1.98006e+02 Constr. rmsd 3.04371e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38790999 vol min/aver 0.323! load imb.: force 10.1% pme mesh/force 1.072 Step Time 38791000 77582.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46248e+03 2.49258e+04 1.79216e+04 1.96519e+02 3.28627e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60085e+04 -2.72957e+03 -2.59514e+05 6.27257e+02 -1.44816e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47209e+04 -9.00946e+04 1.38717e+06 2.92898e+02 -4.29071e+02 Constr. rmsd 2.96112e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38791999 vol min/aver 0.305! load imb.: force 13.5% pme mesh/force 1.061 Step Time 38792000 77584.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35410e+03 2.41422e+04 1.80949e+04 1.96753e+02 3.48064e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63413e+04 -2.06495e+03 -2.59975e+05 6.26229e+02 -1.44804e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57349e+04 -8.90691e+04 1.38738e+06 2.98325e+02 2.51511e+02 Constr. rmsd 2.93943e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38792999 vol min/aver 0.300! load imb.: force 13.2% pme mesh/force 1.096 Step Time 38793000 77586.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47853e+03 2.41560e+04 1.80066e+04 1.80853e+02 3.46969e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61982e+04 -2.41012e+03 -2.58632e+05 6.13109e+02 -1.43939e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53212e+04 -8.86178e+04 1.38728e+06 2.96111e+02 5.42905e+02 Constr. rmsd 3.11295e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38793999 vol min/aver 0.294! load imb.: force 25.7% pme mesh/force 0.978 Step Time 38794000 77588.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32794e+03 2.45038e+04 1.77474e+04 2.08100e+02 3.38490e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62421e+04 -2.49001e+03 -2.58600e+05 5.96137e+02 -1.44080e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53727e+04 -8.87071e+04 1.38730e+06 2.96387e+02 4.28538e+02 Constr. rmsd 3.05749e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38794999 vol min/aver 0.294! load imb.: force 12.3% pme mesh/force 1.053 Step Time 38795000 77590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47877e+03 2.44291e+04 1.79837e+04 1.84394e+02 3.38962e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60880e+04 -2.81689e+03 -2.58446e+05 5.86022e+02 -1.44123e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46795e+04 -8.94438e+04 1.38739e+06 2.92676e+02 -1.93712e+02 Constr. rmsd 2.95196e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38795999 vol min/aver 0.295! load imb.: force 12.3% pme mesh/force 1.080 Step Time 38796000 77592.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47024e+03 2.43961e+04 1.79000e+04 2.00787e+02 3.55676e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62354e+04 -2.80366e+03 -2.58791e+05 6.07282e+02 -1.44228e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49437e+04 -8.92846e+04 1.38755e+06 2.94090e+02 2.69900e+02 Constr. rmsd 3.11188e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38796999 vol min/aver 0.326! load imb.: force 11.0% pme mesh/force 1.113 Step Time 38797000 77594.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49061e+03 2.39967e+04 1.80903e+04 1.60818e+02 3.48618e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62865e+04 -2.84343e+03 -2.59002e+05 6.16729e+02 -1.44718e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53975e+04 -8.93203e+04 1.38763e+06 2.96519e+02 1.55759e+02 Constr. rmsd 3.04842e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38797999 vol min/aver 0.335! load imb.: force 7.7% pme mesh/force 1.115 Step Time 38798000 77596.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44100e+03 2.42645e+04 1.81067e+04 1.69211e+02 3.37718e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61538e+04 -2.67018e+03 -2.59296e+05 6.13157e+02 -1.44841e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52725e+04 -8.95685e+04 1.38758e+06 2.95850e+02 -2.25263e+02 Constr. rmsd 3.03756e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38798999 vol min/aver 0.335! load imb.: force 12.1% pme mesh/force 1.064 Step Time 38799000 77598.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32211e+03 2.43335e+04 1.78795e+04 1.76728e+02 3.47105e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63374e+04 -2.69006e+03 -2.59153e+05 6.16664e+02 -1.44706e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53156e+04 -8.93902e+04 1.38759e+06 2.96081e+02 -2.69057e+02 Constr. rmsd 2.92896e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38799999 vol min/aver 0.328! load imb.: force 9.7% pme mesh/force 1.052 Step Time 38800000 77600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43372e+03 2.41155e+04 1.81543e+04 1.79929e+02 3.45796e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61615e+04 -2.58193e+03 -2.59119e+05 6.43284e+02 -1.44555e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48033e+04 -8.97517e+04 1.38765e+06 2.93339e+02 2.35049e+02 Constr. rmsd 3.03294e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38800999 vol min/aver 0.319! load imb.: force 11.9% pme mesh/force 1.088 Step Time 38801000 77602.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43756e+03 2.41811e+04 1.79371e+04 1.88142e+02 3.42561e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61265e+04 -2.29775e+03 -2.59620e+05 5.97976e+02 -1.45024e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46116e+04 -9.04125e+04 1.38777e+06 2.92313e+02 7.14829e+02 Constr. rmsd 2.95170e-06 DD step 38801999 vol min/aver 0.332 load imb.: force 10.7% pme mesh/force 1.066 Step Time 38802000 77604.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44041e+03 2.44258e+04 1.77387e+04 1.84075e+02 3.53027e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59873e+04 -2.78725e+03 -2.58623e+05 6.41835e+02 -1.44462e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50084e+04 -8.94532e+04 1.38771e+06 2.94436e+02 2.97552e+02 Constr. rmsd 3.04947e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38802999 vol min/aver 0.340! load imb.: force 8.8% pme mesh/force 1.116 Step Time 38803000 77606.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48525e+03 2.39571e+04 1.78607e+04 1.82628e+02 3.35256e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59702e+04 -2.34908e+03 -2.59223e+05 6.25935e+02 -1.45137e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55700e+04 -8.95674e+04 1.38765e+06 2.97442e+02 -3.77989e+02 Constr. rmsd 3.03123e-06 DD step 38803999 vol min/aver 0.312 load imb.: force 10.3% pme mesh/force 1.068 Step Time 38804000 77608.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43778e+03 2.40690e+04 1.77604e+04 1.65275e+02 3.37463e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59445e+04 -2.68328e+03 -2.58466e+05 5.94273e+02 -1.44803e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51430e+04 -8.96600e+04 1.38764e+06 2.95157e+02 3.41242e+02 Constr. rmsd 3.09819e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38804999 vol min/aver 0.312! load imb.: force 9.2% pme mesh/force 1.101 Step Time 38805000 77610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36027e+03 2.40085e+04 1.77594e+04 1.87147e+02 3.39705e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59590e+04 -2.43379e+03 -2.59258e+05 5.72273e+02 -1.45449e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52774e+04 -9.01712e+04 1.38778e+06 2.95876e+02 -4.99769e+01 Constr. rmsd 3.07286e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38805999 vol min/aver 0.303! load imb.: force 11.9% pme mesh/force 1.107 Step Time 38806000 77612.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44672e+03 2.37808e+04 1.80116e+04 2.01257e+02 3.40662e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56740e+04 -2.44252e+03 -2.58918e+05 6.11484e+02 -1.45228e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54945e+04 -8.97338e+04 1.38788e+06 2.97039e+02 2.69684e+01 Constr. rmsd 3.09704e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38806999 vol min/aver 0.315! load imb.: force 13.3% pme mesh/force 1.046 Step Time 38807000 77614.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42588e+03 2.42759e+04 1.79570e+04 1.83692e+02 3.43783e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57417e+04 -2.25898e+03 -2.59071e+05 6.43480e+02 -1.44665e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59480e+04 -8.87169e+04 1.38796e+06 2.99466e+02 2.65765e+02 Constr. rmsd 3.08169e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38807999 vol min/aver 0.339! load imb.: force 9.7% pme mesh/force 1.114 Step Time 38808000 77616.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47513e+03 2.42735e+04 1.79452e+04 1.91438e+02 3.37141e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58346e+04 -1.55894e+03 -2.60098e+05 6.49530e+02 -1.44916e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50526e+04 -8.98635e+04 1.38792e+06 2.94673e+02 -1.11734e+02 Constr. rmsd 2.99054e-06 DD step 38808999 vol min/aver 0.330 load imb.: force 9.8% pme mesh/force 1.079 Step Time 38809000 77618.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33111e+03 2.43742e+04 1.79434e+04 1.92257e+02 3.55487e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59027e+04 -2.93270e+03 -2.58928e+05 6.37501e+02 -1.44925e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52208e+04 -8.97038e+04 1.38793e+06 2.95573e+02 -1.13751e+02 Constr. rmsd 3.01270e-06 DD step 38809999 vol min/aver 0.324 load imb.: force 9.3% pme mesh/force 1.081 Step Time 38810000 77620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37628e+03 2.40601e+04 1.82482e+04 2.06876e+02 3.46919e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58537e+04 -2.81948e+03 -2.58338e+05 6.12199e+02 -1.44331e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48536e+04 -8.94771e+04 1.38810e+06 2.93608e+02 -1.12158e+02 Constr. rmsd 3.02330e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38810999 vol min/aver 0.341! load imb.: force 10.9% pme mesh/force 1.097 Step Time 38811000 77622.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41511e+03 2.46581e+04 1.80994e+04 1.72837e+02 3.34365e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57047e+04 -2.22767e+03 -2.58807e+05 6.01696e+02 -1.44039e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51034e+04 -8.89360e+04 1.38812e+06 2.94945e+02 2.87262e+01 Constr. rmsd 3.02742e-06 DD step 38811999 vol min/aver 0.349 load imb.: force 9.1% pme mesh/force 1.077 Step Time 38812000 77624.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50705e+03 2.40268e+04 1.78718e+04 2.00549e+02 3.47131e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60423e+04 -1.64479e+03 -2.60106e+05 6.03028e+02 -1.45028e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47357e+04 -9.02926e+04 1.38806e+06 2.92977e+02 -3.99373e+01 Constr. rmsd 2.97567e-06 DD step 38812999 vol min/aver 0.337 load imb.: force 10.1% pme mesh/force 1.052 Step Time 38813000 77626.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39123e+03 2.37641e+04 1.79144e+04 2.25075e+02 3.38688e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59044e+04 -2.00849e+03 -2.60130e+05 5.96807e+02 -1.45955e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43636e+04 -9.15917e+04 1.38792e+06 2.90985e+02 3.47863e+02 Constr. rmsd 2.90190e-06 DD step 38813999 vol min/aver 0.347 load imb.: force 11.0% pme mesh/force 1.082 Step Time 38814000 77628.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59806e+03 2.39799e+04 1.78916e+04 1.60555e+02 3.42937e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59749e+04 -1.84350e+03 -2.59304e+05 6.24993e+02 -1.44488e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48067e+04 -8.96811e+04 1.38793e+06 2.93357e+02 1.00705e+02 Constr. rmsd 2.95127e-06 DD step 38814999 vol min/aver 0.351 load imb.: force 9.0% pme mesh/force 1.071 Step Time 38815000 77630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39494e+03 2.37748e+04 1.79085e+04 1.89838e+02 3.50739e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60275e+04 -2.36574e+03 -2.59404e+05 6.22020e+02 -1.45345e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48487e+04 -9.04961e+04 1.38816e+06 2.93582e+02 6.16636e+01 Constr. rmsd 3.07587e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38815999 vol min/aver 0.336! load imb.: force 11.1% pme mesh/force 1.052 Step Time 38816000 77632.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47553e+03 2.43806e+04 1.78994e+04 1.83916e+02 3.49973e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58023e+04 -2.30379e+03 -2.59838e+05 6.01799e+02 -1.45299e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49695e+04 -9.03293e+04 1.38834e+06 2.94228e+02 2.12694e+02 Constr. rmsd 3.04690e-06 DD step 38816999 vol min/aver 0.349 load imb.: force 14.6% pme mesh/force 1.055 Step Time 38817000 77634.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32865e+03 2.39054e+04 1.78605e+04 1.72456e+02 3.42225e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60246e+04 -2.15982e+03 -2.59419e+05 6.28356e+02 -1.45236e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50863e+04 -9.01500e+04 1.38825e+06 2.94854e+02 -9.41041e+01 Constr. rmsd 3.01425e-06 DD step 38817999 vol min/aver 0.349 load imb.: force 11.4% pme mesh/force 1.071 Step Time 38818000 77636.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45973e+03 2.43979e+04 1.79661e+04 1.84977e+02 3.49633e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57773e+04 -2.26248e+03 -2.59246e+05 6.19647e+02 -1.44606e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52020e+04 -8.94043e+04 1.38826e+06 2.95473e+02 -3.53123e+02 Constr. rmsd 2.85505e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 38818999 vol min/aver 0.347! load imb.: force 9.5% pme mesh/force 1.075 Step Time 38819000 77638.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39410e+03 2.42232e+04 1.80575e+04 2.09724e+02 3.56007e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59749e+04 -2.63871e+03 -2.58315e+05 6.37535e+02 -1.43897e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49716e+04 -8.89255e+04 1.38824e+06 2.94240e+02 -6.53390e+01 Constr. rmsd 2.92828e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38819999 vol min/aver 0.359! load imb.: force 12.4% pme mesh/force 1.055 Step Time 38820000 77640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53588e+03 2.40508e+04 1.81419e+04 1.80443e+02 3.50421e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60320e+04 -2.16881e+03 -2.59352e+05 6.18871e+02 -1.44456e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47216e+04 -8.97348e+04 1.38836e+06 2.92901e+02 1.84776e+00 Constr. rmsd 2.85696e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 38820999 vol min/aver 0.340! load imb.: force 12.3% pme mesh/force 1.028 Step Time 38821000 77642.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61400e+03 2.43260e+04 1.80911e+04 1.75131e+02 3.46200e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60110e+04 -2.73721e+03 -2.58350e+05 6.28370e+02 -1.43779e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59675e+04 -8.78116e+04 1.38841e+06 2.99570e+02 -8.02544e+01 Constr. rmsd 3.15716e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 38821999 vol min/aver 0.335! load imb.: force 11.0% pme mesh/force 1.042 Step Time 38822000 77644.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67697e+03 2.46756e+04 1.80463e+04 1.71232e+02 3.46218e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61188e+04 -2.42223e+03 -2.58946e+05 6.28203e+02 -1.43589e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57131e+04 -8.78760e+04 1.38842e+06 2.98209e+02 3.59377e+02 Constr. rmsd 2.95379e-06 DD step 38822999 vol min/aver 0.330 load imb.: force 7.5% pme mesh/force 1.084 Step Time 38823000 77646.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60716e+03 2.42274e+04 1.81193e+04 1.97633e+02 3.37286e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60299e+04 -2.91830e+03 -2.58587e+05 6.16977e+02 -1.44334e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59332e+04 -8.84007e+04 1.38834e+06 2.99387e+02 -2.77628e+02 Constr. rmsd 3.01246e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 38823999 vol min/aver 0.328! load imb.: force 12.1% pme mesh/force 1.074 Step Time 38824000 77648.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68515e+03 2.41640e+04 1.82540e+04 1.93944e+02 3.43114e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62540e+04 -2.97713e+03 -2.58222e+05 6.53384e+02 -1.43563e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54153e+04 -8.81481e+04 1.38836e+06 2.96615e+02 -6.09840e+02 Constr. rmsd 2.93883e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 38824999 vol min/aver 0.307! load imb.: force 8.7% pme mesh/force 1.090 Step Time 38825000 77650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42763e+03 2.44484e+04 1.81453e+04 1.62041e+02 3.43905e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59630e+04 -2.94940e+03 -2.57910e+05 5.80076e+02 -1.43694e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57341e+04 -8.79601e+04 1.38832e+06 2.98321e+02 -2.81852e+02 Constr. rmsd 2.93505e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 38825999 vol min/aver 0.307! load imb.: force 24.2% pme mesh/force 1.047 Step Time 38826000 77652.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57372e+03 2.43403e+04 1.80504e+04 1.80874e+02 3.38301e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57296e+04 -1.80443e+03 -2.58982e+05 6.11646e+02 -1.43917e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43418e+04 -8.95756e+04 1.38846e+06 2.90868e+02 2.93224e+01 Constr. rmsd 2.99588e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 38826999 vol min/aver 0.299! load imb.: force 10.2% pme mesh/force 1.081 Step Time 38827000 77654.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54089e+03 2.42855e+04 1.80692e+04 1.96954e+02 3.47064e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61398e+04 -2.53640e+03 -2.58692e+05 6.16349e+02 -1.43909e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57712e+04 -8.81382e+04 1.38846e+06 2.98520e+02 -1.21940e+02 Constr. rmsd 3.04275e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38827999 vol min/aver 0.297! load imb.: force 11.4% pme mesh/force 1.084 Step Time 38828000 77656.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49225e+03 2.42622e+04 1.80126e+04 1.96095e+02 3.45344e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62632e+04 -2.27924e+03 -2.59525e+05 6.08224e+02 -1.44516e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50773e+04 -8.94390e+04 1.38872e+06 2.94806e+02 5.37376e+02 Constr. rmsd 2.90159e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38828999 vol min/aver 0.325! load imb.: force 11.1% pme mesh/force 1.061 Step Time 38829000 77658.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50845e+03 2.42958e+04 1.81259e+04 1.89411e+02 3.38951e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58654e+04 -2.02492e+03 -2.59356e+05 5.87823e+02 -1.44419e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51726e+04 -8.92461e+04 1.38859e+06 2.95315e+02 -1.93405e+02 Constr. rmsd 3.16880e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38829999 vol min/aver 0.332! load imb.: force 11.9% pme mesh/force 1.083 Step Time 38830000 77660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63592e+03 2.41111e+04 1.81353e+04 1.87818e+02 3.41054e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58503e+04 -2.54565e+03 -2.58737e+05 6.13424e+02 -1.44338e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53499e+04 -8.89879e+04 1.38878e+06 2.96265e+02 -8.03756e+01 Constr. rmsd 2.90857e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38830999 vol min/aver 0.321! load imb.: force 11.3% pme mesh/force 1.058 Step Time 38831000 77662.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44148e+03 2.45522e+04 1.79475e+04 1.89257e+02 3.35489e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59228e+04 -3.53434e+03 -2.58086e+05 6.27285e+02 -1.44585e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51706e+04 -8.94143e+04 1.38875e+06 2.95305e+02 -6.86102e+02 Constr. rmsd 2.95767e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38831999 vol min/aver 0.330! load imb.: force 12.3% pme mesh/force 1.058 Step Time 38832000 77664.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55124e+03 2.42751e+04 1.80510e+04 1.92797e+02 3.38267e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58878e+04 -2.57704e+03 -2.58577e+05 6.29191e+02 -1.44185e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49187e+04 -8.92659e+04 1.38876e+06 2.93956e+02 -3.70116e+02 Constr. rmsd 2.80479e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38832999 vol min/aver 0.312! load imb.: force 12.6% pme mesh/force 1.033 Step Time 38833000 77666.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45715e+03 2.43005e+04 1.80298e+04 1.46745e+02 3.35296e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59117e+04 -1.59567e+03 -2.59693e+05 6.75645e+02 -1.44414e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56788e+04 -8.87351e+04 1.38882e+06 2.98025e+02 1.92992e+01 Constr. rmsd 3.15943e-06 DD step 38833999 vol min/aver 0.328 load imb.: force 11.0% pme mesh/force 1.080 Step Time 38834000 77668.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41650e+03 2.42908e+04 1.80788e+04 2.12084e+02 3.57940e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60778e+04 -3.36772e+03 -2.58267e+05 5.99228e+02 -1.44381e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51888e+04 -8.91918e+04 1.38893e+06 2.95402e+02 -1.59884e+01 Constr. rmsd 3.07321e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38834999 vol min/aver 0.325! load imb.: force 10.1% pme mesh/force 1.106 Step Time 38835000 77670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41528e+03 2.46164e+04 1.80576e+04 1.63447e+02 3.46313e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59382e+04 -2.06797e+03 -2.59230e+05 5.97368e+02 -1.44046e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58444e+04 -8.82021e+04 1.38889e+06 2.98911e+02 2.04817e+02 Constr. rmsd 3.11129e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38835999 vol min/aver 0.351! load imb.: force 9.5% pme mesh/force 1.062 Step Time 38836000 77672.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52227e+03 2.42203e+04 1.81010e+04 1.73251e+02 3.48155e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59236e+04 -3.60212e+03 -2.57906e+05 6.49251e+02 -1.44437e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56642e+04 -8.87729e+04 1.38912e+06 2.97947e+02 7.10474e+01 Constr. rmsd 2.93879e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38836999 vol min/aver 0.344! load imb.: force 10.2% pme mesh/force 1.074 Step Time 38837000 77674.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56034e+03 2.41807e+04 1.81374e+04 1.62411e+02 3.56258e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59185e+04 -2.16452e+03 -2.59736e+05 6.04016e+02 -1.44775e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49233e+04 -8.98517e+04 1.38922e+06 2.93981e+02 3.36214e+02 Constr. rmsd 3.00280e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38837999 vol min/aver 0.349! load imb.: force 13.9% pme mesh/force 1.101 Step Time 38838000 77676.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55678e+03 2.43705e+04 1.80329e+04 1.91050e+02 3.41868e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57848e+04 -3.05430e+03 -2.58658e+05 6.45910e+02 -1.44711e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49095e+04 -8.98018e+04 1.38919e+06 2.93907e+02 -1.89825e+02 Constr. rmsd 2.92616e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38838999 vol min/aver 0.343! load imb.: force 10.7% pme mesh/force 1.066 Step Time 38839000 77678.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55766e+03 2.44325e+04 1.80969e+04 1.89479e+02 3.42577e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57125e+04 -2.49362e+03 -2.58657e+05 6.61140e+02 -1.44075e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52567e+04 -8.88183e+04 1.38915e+06 2.95766e+02 -1.28123e+02 Constr. rmsd 2.91529e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38839999 vol min/aver 0.329! load imb.: force 11.0% pme mesh/force 1.102 Step Time 38840000 77680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47762e+03 2.39793e+04 1.81052e+04 1.85279e+02 3.37853e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56732e+04 -2.54950e+03 -2.58706e+05 6.14719e+02 -1.44841e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47446e+04 -9.00966e+04 1.38919e+06 2.93025e+02 -1.32631e+02 Constr. rmsd 2.87967e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38840999 vol min/aver 0.312! load imb.: force 10.7% pme mesh/force 1.102 Step Time 38841000 77682.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47352e+03 2.43259e+04 1.81979e+04 1.54970e+02 3.41126e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55518e+04 -2.55568e+03 -2.58372e+05 6.34198e+02 -1.44178e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47630e+04 -8.94146e+04 1.38938e+06 2.93123e+02 3.31062e+01 Constr. rmsd 2.83595e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38841999 vol min/aver 0.316! load imb.: force 14.1% pme mesh/force 1.046 Step Time 38842000 77684.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56997e+03 2.43757e+04 1.82220e+04 1.72292e+02 3.45721e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59390e+04 -2.66535e+03 -2.58810e+05 6.35754e+02 -1.44104e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49873e+04 -8.91166e+04 1.38945e+06 2.94324e+02 -3.45548e+01 Constr. rmsd 3.03796e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38842999 vol min/aver 0.331! load imb.: force 13.3% pme mesh/force 1.107 Step Time 38843000 77686.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21241e+03 2.43192e+04 1.81229e+04 1.70466e+02 3.46831e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55898e+04 -1.93766e+03 -2.59755e+05 5.96855e+02 -1.45212e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47920e+04 -9.04205e+04 1.38948e+06 2.93278e+02 3.10870e+02 Constr. rmsd 2.87689e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38843999 vol min/aver 0.323! load imb.: force 11.4% pme mesh/force 1.035 Step Time 38844000 77688.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39786e+03 2.40829e+04 1.80380e+04 1.85638e+02 3.43787e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57888e+04 -2.48415e+03 -2.59245e+05 6.12265e+02 -1.45186e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48224e+04 -9.03633e+04 1.38945e+06 2.93441e+02 -1.68271e+02 Constr. rmsd 3.04916e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 38844999 vol min/aver 0.327! load imb.: force 9.7% pme mesh/force 1.050 Step Time 38845000 77690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58874e+03 2.39682e+04 1.81028e+04 1.78677e+02 3.55014e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57645e+04 -1.91848e+03 -2.59742e+05 5.91899e+02 -1.44915e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57958e+04 -8.91195e+04 1.38955e+06 2.98651e+02 2.44990e+02 Constr. rmsd 3.11825e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 38845999 vol min/aver 0.327! load imb.: force 13.3% pme mesh/force 1.021 Step Time 38846000 77692.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45230e+03 2.45906e+04 1.80118e+04 1.71824e+02 3.50492e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58686e+04 -3.21296e+03 -2.58329e+05 5.86160e+02 -1.44356e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56813e+04 -8.86749e+04 1.38946e+06 2.98038e+02 -8.23318e+01 Constr. rmsd 3.09245e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38846999 vol min/aver 0.321! load imb.: force 12.2% pme mesh/force 1.056 Step Time 38847000 77694.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51527e+03 2.45158e+04 1.80228e+04 2.02095e+02 3.41128e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59769e+04 -2.23043e+03 -2.59477e+05 5.89006e+02 -1.44475e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56296e+04 -8.88450e+04 1.38949e+06 2.97761e+02 1.13179e+02 Constr. rmsd 2.94941e-06 DD step 38847999 vol min/aver 0.299 load imb.: force 17.0% pme mesh/force 1.044 Step Time 38848000 77696.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60320e+03 2.46045e+04 1.80215e+04 1.87747e+02 3.40569e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59826e+04 -2.91149e+03 -2.58716e+05 6.32453e+02 -1.44190e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51403e+04 -8.90496e+04 1.38945e+06 2.95142e+02 -1.73498e+02 Constr. rmsd 2.97319e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38848999 vol min/aver 0.300! load imb.: force 10.6% pme mesh/force 1.084 Step Time 38849000 77698.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72563e+03 2.42835e+04 1.80482e+04 1.71160e+02 3.43108e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60663e+04 -2.15559e+03 -2.59230e+05 6.29947e+02 -1.44030e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49767e+04 -8.90533e+04 1.38936e+06 2.94267e+02 -5.59398e+01 Constr. rmsd 2.92648e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38849999 vol min/aver 0.313! load imb.: force 14.1% pme mesh/force 1.076 Step Time 38850000 77700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44472e+03 2.43668e+04 1.80963e+04 1.69183e+02 3.47731e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60905e+04 -1.29295e+03 -2.59582e+05 5.90327e+02 -1.43639e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60511e+04 -8.75883e+04 1.38943e+06 3.00017e+02 7.07432e+02 Constr. rmsd 3.02114e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38850999 vol min/aver 0.306! load imb.: force 8.9% pme mesh/force 1.111 Step Time 38851000 77702.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50063e+03 2.46135e+04 1.79691e+04 1.76333e+02 3.54780e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62045e+04 -2.57472e+03 -2.58407e+05 6.20714e+02 -1.43349e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55515e+04 -8.77979e+04 1.38952e+06 2.97343e+02 -1.61417e+01 Constr. rmsd 3.10416e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38851999 vol min/aver 0.308! load imb.: force 11.4% pme mesh/force 1.099 Step Time 38852000 77704.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44924e+03 2.48572e+04 1.79753e+04 1.81727e+02 3.44662e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59696e+04 -2.47427e+03 -2.58277e+05 6.18366e+02 -1.43253e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43910e+04 -8.88618e+04 1.38961e+06 2.91132e+02 -2.74167e+02 Constr. rmsd 2.94208e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38852999 vol min/aver 0.322! load imb.: force 9.6% pme mesh/force 1.090 Step Time 38853000 77706.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52664e+03 2.41872e+04 1.81443e+04 1.82598e+02 3.42088e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57022e+04 -2.40093e+03 -2.58098e+05 6.32243e+02 -1.43703e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56951e+04 -8.80083e+04 1.38963e+06 2.98112e+02 -2.60496e+02 Constr. rmsd 3.01191e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38853999 vol min/aver 0.326! load imb.: force 12.7% pme mesh/force 1.079 Step Time 38854000 77708.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48638e+03 2.43100e+04 1.79912e+04 1.94005e+02 3.39388e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60237e+04 -2.26713e+03 -2.58817e+05 6.10171e+02 -1.44075e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55367e+04 -8.85381e+04 1.38965e+06 2.97264e+02 -7.34016e+01 Constr. rmsd 3.06775e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38854999 vol min/aver 0.343! load imb.: force 11.8% pme mesh/force 1.076 Step Time 38855000 77710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51007e+03 2.41423e+04 1.79294e+04 2.00494e+02 3.45690e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60992e+04 -1.98423e+03 -2.59745e+05 6.51008e+02 -1.44740e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46782e+04 -9.00617e+04 1.38976e+06 2.92669e+02 4.26267e+01 Constr. rmsd 2.90823e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38855999 vol min/aver 0.337! load imb.: force 11.4% pme mesh/force 1.063 Step Time 38856000 77712.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50147e+03 2.43115e+04 1.80170e+04 1.77484e+02 3.50741e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60384e+04 -2.18438e+03 -2.59413e+05 6.49032e+02 -1.44395e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63770e+04 -8.80178e+04 1.38971e+06 3.01762e+02 2.74119e+02 Constr. rmsd 3.05027e-06 DD step 38856999 vol min/aver 0.319 load imb.: force 9.9% pme mesh/force 1.055 Step Time 38857000 77714.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41603e+03 2.42617e+04 1.80654e+04 1.86138e+02 3.51570e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60626e+04 -1.46926e+03 -2.59304e+05 6.10955e+02 -1.43655e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59613e+04 -8.76933e+04 1.38969e+06 2.99537e+02 4.21800e+02 Constr. rmsd 3.10493e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38857999 vol min/aver 0.349! load imb.: force 14.8% pme mesh/force 1.043 Step Time 38858000 77716.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54072e+03 2.47606e+04 1.79051e+04 1.62202e+02 3.44390e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60886e+04 -2.11811e+03 -2.58768e+05 5.93698e+02 -1.43391e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53034e+04 -8.80877e+04 1.38957e+06 2.96016e+02 -3.55478e+02 Constr. rmsd 3.02162e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38858999 vol min/aver 0.321! load imb.: force 12.8% pme mesh/force 1.066 Step Time 38859000 77718.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38522e+03 2.45638e+04 1.80929e+04 1.50065e+02 3.44051e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59423e+04 -2.31387e+03 -2.59208e+05 6.81382e+02 -1.44265e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59486e+04 -8.83168e+04 1.38973e+06 2.99469e+02 -3.42699e+02 Constr. rmsd 3.01203e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38859999 vol min/aver 0.324! load imb.: force 10.8% pme mesh/force 1.060 Step Time 38860000 77720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64466e+03 2.43200e+04 1.79081e+04 1.85979e+02 3.41592e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60378e+04 -3.08338e+03 -2.57297e+05 6.41209e+02 -1.43227e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57991e+04 -8.74277e+04 1.38974e+06 2.98669e+02 -6.17638e+01 Constr. rmsd 2.95517e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38860999 vol min/aver 0.332! load imb.: force 15.4% pme mesh/force 1.033 Step Time 38861000 77722.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57149e+03 2.46342e+04 1.78513e+04 1.87291e+02 3.50288e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61607e+04 -2.49468e+03 -2.58175e+05 6.24514e+02 -1.43137e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63927e+04 -8.67445e+04 1.38982e+06 3.01846e+02 4.51230e+02 Constr. rmsd 3.05236e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38861999 vol min/aver 0.344! load imb.: force 13.9% pme mesh/force 1.064 Step Time 38862000 77724.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35343e+03 2.45563e+04 1.78579e+04 1.62852e+02 3.53311e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62200e+04 -2.67674e+03 -2.58419e+05 6.72014e+02 -1.43740e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59652e+04 -8.77753e+04 1.38977e+06 2.99558e+02 1.09546e+02 Constr. rmsd 3.06240e-06 DD step 38862999 vol min/aver 0.329 load imb.: force 12.8% pme mesh/force 1.062 Step Time 38863000 77726.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47407e+03 2.44621e+04 1.79319e+04 2.18334e+02 3.44084e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58661e+04 -2.88611e+03 -2.57780e+05 6.43065e+02 -1.43630e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49720e+04 -8.86578e+04 1.38977e+06 2.94242e+02 -2.37886e+02 Constr. rmsd 3.05738e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38863999 vol min/aver 0.348! load imb.: force 12.5% pme mesh/force 1.042 Step Time 38864000 77728.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62204e+03 2.45234e+04 1.79157e+04 1.76652e+02 3.50301e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60614e+04 -2.56764e+03 -2.58635e+05 5.91289e+02 -1.43809e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47172e+04 -8.90922e+04 1.38997e+06 2.92878e+02 2.63333e+02 Constr. rmsd 2.81574e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38864999 vol min/aver 0.352! load imb.: force 12.0% pme mesh/force 1.096 Step Time 38865000 77730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52553e+03 2.46970e+04 1.79308e+04 1.95158e+02 3.45508e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57857e+04 -2.24758e+03 -2.59135e+05 6.13402e+02 -1.44180e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47280e+04 -8.94520e+04 1.39005e+06 2.92936e+02 3.05145e+01 Constr. rmsd 2.98907e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38865999 vol min/aver 0.347! load imb.: force 8.6% pme mesh/force 1.080 Step Time 38866000 77732.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33752e+03 2.38667e+04 1.78840e+04 1.71698e+02 3.51593e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56844e+04 -2.57050e+03 -2.58799e+05 6.05382e+02 -1.45304e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44359e+04 -9.08677e+04 1.39002e+06 2.91372e+02 -3.83725e+02 Constr. rmsd 2.97642e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38866999 vol min/aver 0.348! load imb.: force 9.7% pme mesh/force 1.077 Step Time 38867000 77734.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57327e+03 2.42079e+04 1.79265e+04 1.91564e+02 3.45357e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59179e+04 -1.83203e+03 -2.59915e+05 6.50058e+02 -1.44826e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48699e+04 -8.99565e+04 1.39012e+06 2.93695e+02 -6.38639e+01 Constr. rmsd 2.99184e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38867999 vol min/aver 0.361! load imb.: force 10.1% pme mesh/force 1.093 Step Time 38868000 77736.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36727e+03 2.43885e+04 1.78816e+04 1.94582e+02 3.37055e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58594e+04 -2.17840e+03 -2.59705e+05 6.31690e+02 -1.45190e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51861e+04 -9.00041e+04 1.39026e+06 2.95388e+02 -1.53930e+02 Constr. rmsd 3.03746e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 38868999 vol min/aver 0.365! load imb.: force 7.9% pme mesh/force 1.064 Step Time 38869000 77738.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51457e+03 2.40522e+04 1.79472e+04 2.04554e+02 3.56545e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60434e+04 -2.49205e+03 -2.59137e+05 6.46900e+02 -1.44655e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51618e+04 -8.94930e+04 1.39041e+06 2.95257e+02 4.92971e+02 Constr. rmsd 3.10832e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38869999 vol min/aver 0.330! load imb.: force 8.5% pme mesh/force 1.071 Step Time 38870000 77740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69795e+03 2.45351e+04 1.80087e+04 1.50779e+02 3.40395e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59930e+04 -2.92855e+03 -2.58348e+05 6.09981e+02 -1.43877e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60583e+04 -8.78192e+04 1.39054e+06 3.00056e+02 -1.68565e+00 Constr. rmsd 3.16326e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38870999 vol min/aver 0.314! load imb.: force 10.4% pme mesh/force 1.066 Step Time 38871000 77742.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65804e+03 2.48049e+04 1.79376e+04 1.55292e+02 3.42184e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61746e+04 -2.63959e+03 -2.58273e+05 6.07190e+02 -1.43154e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53400e+04 -8.78135e+04 1.39055e+06 2.96212e+02 1.58931e+02 Constr. rmsd 3.00956e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38871999 vol min/aver 0.287! load imb.: force 9.7% pme mesh/force 1.066 Step Time 38872000 77744.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56315e+03 2.42651e+04 1.79962e+04 2.11729e+02 3.63407e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61741e+04 -2.52234e+03 -2.58226e+05 6.19912e+02 -1.43284e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57286e+04 -8.75559e+04 1.39050e+06 2.98292e+02 1.87953e+02 Constr. rmsd 2.93700e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38872999 vol min/aver 0.299! load imb.: force 14.3% pme mesh/force 1.020 Step Time 38873000 77746.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.78518e+03 2.40282e+04 1.79362e+04 1.81568e+02 3.43752e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61712e+04 -2.48515e+03 -2.58924e+05 5.82982e+02 -1.44287e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52734e+04 -8.90133e+04 1.39052e+06 2.95855e+02 -5.37543e+02 Constr. rmsd 2.97207e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38873999 vol min/aver 0.323! load imb.: force 12.8% pme mesh/force 1.042 Step Time 38874000 77748.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41283e+03 2.44197e+04 1.79420e+04 1.70594e+02 3.52072e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60561e+04 -2.70556e+03 -2.58460e+05 6.31605e+02 -1.44012e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59033e+04 -8.81085e+04 1.39040e+06 2.99227e+02 -3.89134e+02 Constr. rmsd 2.94135e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38874999 vol min/aver 0.304! load imb.: force 9.4% pme mesh/force 1.064 Step Time 38875000 77750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61008e+03 2.42298e+04 1.79021e+04 1.57884e+02 3.48158e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62482e+04 -2.42925e+03 -2.58542e+05 6.38622e+02 -1.43703e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52385e+04 -8.84642e+04 1.39048e+06 2.95668e+02 -1.29059e+02 Constr. rmsd 3.05158e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38875999 vol min/aver 0.344! load imb.: force 9.5% pme mesh/force 1.047 Step Time 38876000 77752.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38347e+03 2.43382e+04 1.80036e+04 2.19522e+02 3.43088e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60924e+04 -2.50228e+03 -2.58802e+05 6.28215e+02 -1.44208e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47027e+04 -8.95056e+04 1.39046e+06 2.92800e+02 -2.98373e+01 Constr. rmsd 2.96463e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38876999 vol min/aver 0.340! load imb.: force 10.1% pme mesh/force 1.047 Step Time 38877000 77754.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34787e+03 2.44776e+04 1.79403e+04 1.89790e+02 3.35740e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61151e+04 -2.52144e+03 -2.58864e+05 6.24073e+02 -1.44333e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56550e+04 -8.86784e+04 1.39050e+06 2.97898e+02 -9.88127e+01 Constr. rmsd 3.00303e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38877999 vol min/aver 0.337! load imb.: force 12.0% pme mesh/force 1.072 Step Time 38878000 77756.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51973e+03 2.43038e+04 1.78062e+04 1.88825e+02 3.45044e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63359e+04 -2.61859e+03 -2.59216e+05 6.19533e+02 -1.44611e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56405e+04 -8.89701e+04 1.39068e+06 2.97820e+02 7.65518e+01 Constr. rmsd 2.82739e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38878999 vol min/aver 0.328! load imb.: force 12.6% pme mesh/force 1.086 Step Time 38879000 77758.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48311e+03 2.42322e+04 1.79480e+04 2.16009e+02 3.39484e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61121e+04 -2.56125e+03 -2.59201e+05 5.98936e+02 -1.44777e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59134e+04 -8.88632e+04 1.39071e+06 2.99280e+02 -5.20306e+02 Constr. rmsd 3.03403e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38879999 vol min/aver 0.336! load imb.: force 11.3% pme mesh/force 1.048 Step Time 38880000 77760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47907e+03 2.41543e+04 1.80306e+04 2.10876e+02 3.40884e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60467e+04 -2.56825e+03 -2.59299e+05 5.97169e+02 -1.44940e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51594e+04 -8.97806e+04 1.39060e+06 2.95245e+02 -4.50674e+01 Constr. rmsd 2.84918e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38880999 vol min/aver 0.339! load imb.: force 12.2% pme mesh/force 1.090 Step Time 38881000 77762.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63261e+03 2.44176e+04 1.80044e+04 1.66945e+02 3.50406e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60422e+04 -2.11463e+03 -2.59502e+05 6.41102e+02 -1.44208e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55290e+04 -8.86790e+04 1.39071e+06 2.97223e+02 3.12751e+02 Constr. rmsd 2.95492e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38881999 vol min/aver 0.334! load imb.: force 12.4% pme mesh/force 1.112 Step Time 38882000 77764.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60897e+03 2.43547e+04 1.80287e+04 2.20154e+02 3.51750e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59530e+04 -2.55054e+03 -2.59049e+05 5.97895e+02 -1.44319e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53856e+04 -8.89332e+04 1.39068e+06 2.96456e+02 1.15684e+02 Constr. rmsd 2.98444e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38882999 vol min/aver 0.345! load imb.: force 10.1% pme mesh/force 1.106 Step Time 38883000 77766.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56632e+03 2.45065e+04 1.81442e+04 1.87478e+02 3.50205e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60132e+04 -1.93330e+03 -2.59598e+05 6.09466e+02 -1.44002e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53505e+04 -8.86514e+04 1.39072e+06 2.96268e+02 -3.53728e+02 Constr. rmsd 2.85501e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38883999 vol min/aver 0.341! load imb.: force 9.8% pme mesh/force 1.080 Step Time 38884000 77768.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51964e+03 2.42109e+04 1.79667e+04 1.88955e+02 3.37652e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59278e+04 -2.48685e+03 -2.58547e+05 6.16305e+02 -1.44227e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61490e+04 -8.80777e+04 1.39086e+06 3.00542e+02 -1.79073e+02 Constr. rmsd 3.14677e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38884999 vol min/aver 0.337! load imb.: force 10.9% pme mesh/force 1.097 Step Time 38885000 77770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51524e+03 2.45047e+04 1.79249e+04 1.64977e+02 3.37047e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60935e+04 -2.83067e+03 -2.58721e+05 6.43790e+02 -1.44334e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44491e+04 -8.98848e+04 1.39078e+06 2.91443e+02 -1.98463e+02 Constr. rmsd 2.96363e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38885999 vol min/aver 0.330! load imb.: force 12.6% pme mesh/force 1.110 Step Time 38886000 77772.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65555e+03 2.43107e+04 1.79288e+04 2.17990e+02 3.42525e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61421e+04 -3.46185e+03 -2.58388e+05 5.87816e+02 -1.44582e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54490e+04 -8.91328e+04 1.39087e+06 2.96795e+02 -1.50365e+02 Constr. rmsd 2.91872e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38886999 vol min/aver 0.335! load imb.: force 10.5% pme mesh/force 1.066 Step Time 38887000 77774.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50773e+03 2.42303e+04 1.81681e+04 1.84325e+02 3.42913e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61552e+04 -2.49991e+03 -2.59763e+05 6.32557e+02 -1.44955e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51471e+04 -8.98081e+04 1.39107e+06 2.95179e+02 9.66258e+01 Constr. rmsd 2.98686e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38887999 vol min/aver 0.350! load imb.: force 14.9% pme mesh/force 1.023 Step Time 38888000 77776.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55747e+03 2.42623e+04 1.81183e+04 1.96240e+02 3.60067e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58844e+04 -2.23227e+03 -2.59255e+05 6.24858e+02 -1.44243e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47994e+04 -8.94438e+04 1.39118e+06 2.93318e+02 -3.71902e+01 Constr. rmsd 3.05621e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38888999 vol min/aver 0.358! load imb.: force 9.7% pme mesh/force 1.101 Step Time 38889000 77778.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42839e+03 2.42346e+04 1.81350e+04 1.70678e+02 3.54522e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59572e+04 -2.10370e+03 -2.59525e+05 5.85694e+02 -1.44572e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64648e+04 -8.81069e+04 1.39120e+06 3.02232e+02 4.02444e+02 Constr. rmsd 3.06892e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38889999 vol min/aver 0.349! load imb.: force 16.3% pme mesh/force 1.090 Step Time 38890000 77780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38480e+03 2.42701e+04 1.79983e+04 1.65886e+02 3.52814e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59794e+04 -2.54136e+03 -2.58844e+05 6.27765e+02 -1.44431e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55941e+04 -8.88369e+04 1.39107e+06 2.97571e+02 1.28001e+02 Constr. rmsd 2.96298e-06 DD step 38890999 vol min/aver 0.356 load imb.: force 12.1% pme mesh/force 1.063 Step Time 38891000 77782.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39390e+03 2.44750e+04 1.80613e+04 2.24845e+02 3.58406e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61659e+04 -2.65450e+03 -2.59174e+05 5.81272e+02 -1.44342e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56544e+04 -8.86875e+04 1.39111e+06 2.97895e+02 2.08365e+02 Constr. rmsd 2.86379e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38891999 vol min/aver 0.357! load imb.: force 11.3% pme mesh/force 1.060 Step Time 38892000 77784.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48319e+03 2.45739e+04 1.80214e+04 1.98144e+02 3.34865e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60126e+04 -1.97915e+03 -2.59418e+05 6.76680e+02 -1.44083e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55103e+04 -8.85725e+04 1.39122e+06 2.97123e+02 3.42100e+02 Constr. rmsd 2.97823e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38892999 vol min/aver 0.353! load imb.: force 12.9% pme mesh/force 1.069 Step Time 38893000 77786.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49890e+03 2.46726e+04 1.79384e+04 1.77566e+02 3.29902e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56602e+04 -2.56588e+03 -2.59073e+05 6.44634e+02 -1.44747e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46169e+04 -9.01304e+04 1.39118e+06 2.92341e+02 -4.94189e+02 Constr. rmsd 3.02573e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38893999 vol min/aver 0.342! load imb.: force 9.6% pme mesh/force 1.091 Step Time 38894000 77788.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67821e+03 2.43366e+04 1.77919e+04 1.59380e+02 3.46238e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61393e+04 -1.92682e+03 -2.59901e+05 6.22298e+02 -1.44638e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47560e+04 -8.98817e+04 1.39123e+06 2.93086e+02 1.06707e+02 Constr. rmsd 2.96620e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38894999 vol min/aver 0.346! load imb.: force 10.7% pme mesh/force 1.056 Step Time 38895000 77790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47489e+03 2.42405e+04 1.80193e+04 1.65385e+02 3.39075e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58517e+04 -1.57664e+03 -2.59873e+05 6.08618e+02 -1.44699e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55796e+04 -8.91192e+04 1.39120e+06 2.97494e+02 2.92376e+02 Constr. rmsd 3.00626e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38895999 vol min/aver 0.349! load imb.: force 12.3% pme mesh/force 1.042 Step Time 38896000 77792.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56217e+03 2.40076e+04 1.79325e+04 1.98870e+02 3.33526e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60374e+04 -2.18458e+03 -2.59517e+05 6.34683e+02 -1.44993e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52049e+04 -8.97882e+04 1.39120e+06 2.95488e+02 -3.60799e+02 Constr. rmsd 2.96459e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38896999 vol min/aver 0.349! load imb.: force 10.7% pme mesh/force 1.109 Step Time 38897000 77794.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60265e+03 2.43383e+04 1.80347e+04 2.15499e+02 3.39986e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62224e+04 -2.93309e+03 -2.58379e+05 6.02865e+02 -1.43896e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56740e+04 -8.82215e+04 1.39136e+06 2.97999e+02 -3.04632e+01 Constr. rmsd 3.04068e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38897999 vol min/aver 0.337! load imb.: force 13.4% pme mesh/force 1.034 Step Time 38898000 77796.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46206e+03 2.42212e+04 1.80696e+04 1.52335e+02 3.61211e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63209e+04 -1.43640e+03 -2.60574e+05 6.32710e+02 -1.44539e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61133e+04 -8.84262e+04 1.39142e+06 3.00350e+02 5.41792e+02 Constr. rmsd 3.04539e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38898999 vol min/aver 0.348! load imb.: force 13.2% pme mesh/force 1.087 Step Time 38899000 77798.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30469e+03 2.44271e+04 1.79763e+04 1.91144e+02 3.44811e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63906e+04 -3.07604e+03 -2.58273e+05 6.20367e+02 -1.43991e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51851e+04 -8.88062e+04 1.39143e+06 2.95382e+02 1.93223e+02 Constr. rmsd 2.98050e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38899999 vol min/aver 0.345! load imb.: force 12.2% pme mesh/force 1.041 Step Time 38900000 77800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60078e+03 2.42899e+04 1.81194e+04 2.12794e+02 3.33236e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62641e+04 -2.31705e+03 -2.59086e+05 6.46520e+02 -1.43937e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51544e+04 -8.87827e+04 1.39153e+06 2.95218e+02 -1.47457e+02 Constr. rmsd 3.02326e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38900999 vol min/aver 0.339! load imb.: force 12.2% pme mesh/force 1.038 Step Time 38901000 77802.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57934e+03 2.44162e+04 1.81041e+04 1.43137e+02 3.35291e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61695e+04 -2.90964e+03 -2.58563e+05 6.20471e+02 -1.44087e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50981e+04 -8.89886e+04 1.39155e+06 2.94917e+02 -5.04756e+02 Constr. rmsd 3.10544e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38901999 vol min/aver 0.321! load imb.: force 27.0% pme mesh/force 0.982 Step Time 38902000 77804.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32978e+03 2.40774e+04 1.79027e+04 1.88150e+02 3.40079e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60539e+04 -2.56073e+03 -2.59160e+05 6.16792e+02 -1.45151e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51364e+04 -9.00145e+04 1.39138e+06 2.95122e+02 -9.07227e+01 Constr. rmsd 3.04793e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38902999 vol min/aver 0.325! load imb.: force 12.5% pme mesh/force 1.031 Step Time 38903000 77806.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54073e+03 2.42094e+04 1.79676e+04 1.81816e+02 3.56071e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63797e+04 -2.49709e+03 -2.59026e+05 5.91397e+02 -1.44092e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50390e+04 -8.90528e+04 1.39155e+06 2.94600e+02 1.20448e+02 Constr. rmsd 2.88078e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38903999 vol min/aver 0.341! load imb.: force 13.7% pme mesh/force 1.048 Step Time 38904000 77808.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54325e+03 2.43818e+04 1.80100e+04 1.90251e+02 3.46130e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61083e+04 -2.41123e+03 -2.58439e+05 6.24373e+02 -1.43531e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53029e+04 -8.82277e+04 1.39144e+06 2.96013e+02 7.80690e+01 Constr. rmsd 2.90570e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38904999 vol min/aver 0.338! load imb.: force 10.2% pme mesh/force 1.058 Step Time 38905000 77810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50854e+03 2.44591e+04 1.81291e+04 2.00471e+02 3.59308e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58573e+04 -2.67900e+03 -2.58166e+05 6.81769e+02 -1.43416e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54315e+04 -8.79845e+04 1.39152e+06 2.96701e+02 1.55433e+02 Constr. rmsd 3.01247e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38905999 vol min/aver 0.332! load imb.: force 9.1% pme mesh/force 1.091 Step Time 38906000 77812.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58759e+03 2.43063e+04 1.79927e+04 1.50472e+02 3.44152e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60364e+04 -2.58870e+03 -2.58300e+05 6.23514e+02 -1.43750e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53877e+04 -8.83623e+04 1.39156e+06 2.96467e+02 9.03877e+01 Constr. rmsd 3.03012e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38906999 vol min/aver 0.337! load imb.: force 10.5% pme mesh/force 1.092 Step Time 38907000 77814.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52594e+03 2.42587e+04 1.80520e+04 1.94198e+02 3.45808e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60670e+04 -2.84510e+03 -2.58819e+05 6.06907e+02 -1.44501e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49363e+04 -8.95651e+04 1.39163e+06 2.94051e+02 -2.00884e+02 Constr. rmsd 2.97029e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38907999 vol min/aver 0.315! load imb.: force 11.9% pme mesh/force 1.036 Step Time 38908000 77816.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71215e+03 2.41729e+04 1.79917e+04 1.77358e+02 3.49548e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64247e+04 -2.38902e+03 -2.59639e+05 6.42962e+02 -1.44411e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53606e+04 -8.90501e+04 1.39172e+06 2.96322e+02 2.60464e+02 Constr. rmsd 2.90192e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38908999 vol min/aver 0.330! load imb.: force 13.5% pme mesh/force 1.056 Step Time 38909000 77818.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47820e+03 2.40811e+04 1.79255e+04 2.22461e+02 3.47623e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61518e+04 -2.68389e+03 -2.58929e+05 6.16308e+02 -1.44661e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46295e+04 -9.00319e+04 1.39172e+06 2.92408e+02 -5.47816e+01 Constr. rmsd 2.98642e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38909999 vol min/aver 0.324! load imb.: force 14.1% pme mesh/force 1.050 Step Time 38910000 77820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60339e+03 2.43234e+04 1.78700e+04 1.75492e+02 3.41608e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62054e+04 -2.45544e+03 -2.59595e+05 6.36768e+02 -1.44820e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53008e+04 -8.95192e+04 1.39187e+06 2.96002e+02 -1.74545e+02 Constr. rmsd 2.88996e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38910999 vol min/aver 0.328! load imb.: force 10.4% pme mesh/force 1.077 Step Time 38911000 77822.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49119e+03 2.44232e+04 1.78633e+04 1.91125e+02 3.45168e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64078e+04 -2.64443e+03 -2.58974e+05 6.81159e+02 -1.44109e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52998e+04 -8.88091e+04 1.39189e+06 2.95997e+02 -1.82683e+02 Constr. rmsd 3.09410e-06 DD step 38911999 vol min/aver 0.338 load imb.: force 9.3% pme mesh/force 1.082 Step Time 38912000 77824.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63447e+03 2.46326e+04 1.80459e+04 1.86371e+02 3.45408e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62231e+04 -2.41317e+03 -2.58452e+05 6.31718e+02 -1.43056e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53573e+04 -8.76991e+04 1.39197e+06 2.96304e+02 -5.21078e+01 Constr. rmsd 3.23157e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38912999 vol min/aver 0.329! load imb.: force 14.6% pme mesh/force 1.017 Step Time 38913000 77826.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51174e+03 2.39644e+04 1.80226e+04 1.66738e+02 3.47989e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60703e+04 -2.34353e+03 -2.59150e+05 6.55401e+02 -1.44622e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50610e+04 -8.95610e+04 1.39189e+06 2.94718e+02 1.67090e+02 Constr. rmsd 2.95751e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 38913999 vol min/aver 0.359! load imb.: force 11.0% pme mesh/force 1.075 Step Time 38914000 77828.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56448e+03 2.40728e+04 1.79776e+04 2.12448e+02 3.42289e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63796e+04 -1.98217e+03 -2.59708e+05 6.62835e+02 -1.44398e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50700e+04 -8.93280e+04 1.39200e+06 2.94766e+02 -2.43224e+02 Constr. rmsd 3.03202e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 38914999 vol min/aver 0.357! load imb.: force 10.0% pme mesh/force 1.086 Step Time 38915000 77830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34482e+03 2.42548e+04 1.79743e+04 2.25212e+02 3.50783e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63116e+04 -2.15651e+03 -2.59739e+05 6.12911e+02 -1.44664e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49310e+04 -8.97331e+04 1.39194e+06 2.94022e+02 9.26728e+01 Constr. rmsd 2.94223e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38915999 vol min/aver 0.336! load imb.: force 10.0% pme mesh/force 1.087 Step Time 38916000 77832.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49952e+03 2.43303e+04 1.78542e+04 1.68019e+02 3.37931e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61550e+04 -2.72424e+03 -2.59033e+05 6.57053e+02 -1.44713e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45979e+04 -9.01155e+04 1.39185e+06 2.92239e+02 -1.66653e+02 Constr. rmsd 2.92357e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 38916999 vol min/aver 0.349! load imb.: force 9.3% pme mesh/force 1.062 Step Time 38917000 77834.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48449e+03 2.43280e+04 1.78198e+04 1.96509e+02 3.51552e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61161e+04 -2.60013e+03 -2.58667e+05 5.82020e+02 -1.44225e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48229e+04 -8.94021e+04 1.39205e+06 2.93444e+02 3.98980e+02 Constr. rmsd 2.90097e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 38917999 vol min/aver 0.350! load imb.: force 14.8% pme mesh/force 1.060 Step Time 38918000 77836.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59935e+03 2.44606e+04 1.77676e+04 2.02690e+02 3.48152e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62353e+04 -1.68212e+03 -2.59901e+05 6.16292e+02 -1.44220e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57033e+04 -8.85167e+04 1.39220e+06 2.98156e+02 2.42898e+02 Constr. rmsd 3.02888e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 38918999 vol min/aver 0.338! load imb.: force 10.2% pme mesh/force 1.048 Step Time 38919000 77838.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55493e+03 2.41792e+04 1.79812e+04 1.93498e+02 3.50429e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64003e+04 -2.80244e+03 -2.59244e+05 6.42264e+02 -1.44590e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56582e+04 -8.89321e+04 1.39209e+06 2.97915e+02 -2.45036e+02 Constr. rmsd 3.15206e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 38919999 vol min/aver 0.353! load imb.: force 11.1% pme mesh/force 1.044 Step Time 38920000 77840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45636e+03 2.46681e+04 1.78100e+04 2.11289e+02 3.51529e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61009e+04 -2.31895e+03 -2.59369e+05 6.52358e+02 -1.44274e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50950e+04 -8.91788e+04 1.39212e+06 2.94900e+02 1.25024e+02 Constr. rmsd 2.96248e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38920999 vol min/aver 0.349! load imb.: force 12.8% pme mesh/force 1.096 Step Time 38921000 77842.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59256e+03 2.46871e+04 1.78849e+04 1.80140e+02 3.41905e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61003e+04 -2.16162e+03 -2.59167e+05 6.24600e+02 -1.43840e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52988e+04 -8.85414e+04 1.39225e+06 2.95991e+02 2.59091e+02 Constr. rmsd 2.99304e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38921999 vol min/aver 0.354! load imb.: force 10.5% pme mesh/force 1.056 Step Time 38922000 77844.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61760e+03 2.41720e+04 1.79601e+04 1.85381e+02 3.50594e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62416e+04 -2.70814e+03 -2.58956e+05 6.07061e+02 -1.44375e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53423e+04 -8.90324e+04 1.39227e+06 2.96224e+02 1.72265e+02 Constr. rmsd 2.95822e-06 DD step 38922999 vol min/aver 0.345 load imb.: force 11.1% pme mesh/force 1.067 Step Time 38923000 77846.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68294e+03 2.45422e+04 1.78357e+04 1.64363e+02 3.39435e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59888e+04 -3.26281e+03 -2.58004e+05 6.13690e+02 -1.44045e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56211e+04 -8.84238e+04 1.39218e+06 2.97716e+02 -1.70197e+02 Constr. rmsd 3.04668e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38923999 vol min/aver 0.345! load imb.: force 12.3% pme mesh/force 1.067 Step Time 38924000 77848.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57998e+03 2.46351e+04 1.79020e+04 1.88475e+02 3.33533e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61731e+04 -2.70499e+03 -2.58848e+05 6.03860e+02 -1.44135e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48334e+04 -8.93013e+04 1.39216e+06 2.93500e+02 -6.93315e+02 Constr. rmsd 3.02603e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38924999 vol min/aver 0.349! load imb.: force 11.1% pme mesh/force 1.094 Step Time 38925000 77850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29095e+03 2.44736e+04 1.79494e+04 1.84683e+02 3.36257e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61502e+04 -2.85501e+03 -2.58893e+05 6.29986e+02 -1.44707e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53098e+04 -8.93972e+04 1.39234e+06 2.96050e+02 -3.03948e+01 Constr. rmsd 3.08440e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38925999 vol min/aver 0.356! load imb.: force 12.1% pme mesh/force 1.090 Step Time 38926000 77852.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43075e+03 2.44765e+04 1.79211e+04 2.03223e+02 3.48014e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61705e+04 -2.66511e+03 -2.58846e+05 6.37423e+02 -1.44192e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53251e+04 -8.88665e+04 1.39240e+06 2.96132e+02 2.16102e+02 Constr. rmsd 2.96420e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38926999 vol min/aver 0.344! load imb.: force 11.0% pme mesh/force 1.092 Step Time 38927000 77854.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60984e+03 2.43696e+04 1.77758e+04 2.01915e+02 3.40099e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61853e+04 -2.79057e+03 -2.58816e+05 6.42175e+02 -1.44421e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55774e+04 -8.88433e+04 1.39235e+06 2.97482e+02 -2.12047e+02 Constr. rmsd 3.02155e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38927999 vol min/aver 0.338! load imb.: force 11.7% pme mesh/force 1.098 Step Time 38928000 77856.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32237e+03 2.43120e+04 1.80222e+04 1.92338e+02 3.46454e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61351e+04 -2.01207e+03 -2.59120e+05 5.93985e+02 -1.44090e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54320e+04 -8.86578e+04 1.39222e+06 2.96704e+02 -4.35416e+01 Constr. rmsd 3.11797e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 38928999 vol min/aver 0.356! load imb.: force 10.4% pme mesh/force 1.055 Step Time 38929000 77858.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53124e+03 2.41218e+04 1.79532e+04 1.85886e+02 3.48991e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62306e+04 -2.04264e+03 -2.59936e+05 6.09000e+02 -1.44857e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56033e+04 -8.92541e+04 1.39246e+06 2.97621e+02 2.02900e+02 Constr. rmsd 2.97172e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38929999 vol min/aver 0.340! load imb.: force 9.3% pme mesh/force 1.092 Step Time 38930000 77860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48977e+03 2.43586e+04 1.81249e+04 1.99215e+02 3.46258e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60343e+04 -1.72221e+03 -2.59599e+05 6.24777e+02 -1.44027e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54629e+04 -8.85639e+04 1.39250e+06 2.96869e+02 4.03807e+02 Constr. rmsd 2.90206e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38930999 vol min/aver 0.364! load imb.: force 14.5% pme mesh/force 1.102 Step Time 38931000 77862.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64200e+03 2.44306e+04 1.78089e+04 2.14719e+02 3.35624e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60757e+04 -1.36159e+03 -2.60052e+05 6.10534e+02 -1.44275e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54214e+04 -8.88536e+04 1.39246e+06 2.96647e+02 -1.88334e+02 Constr. rmsd 3.02872e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38931999 vol min/aver 0.341! load imb.: force 8.3% pme mesh/force 1.085 Step Time 38932000 77864.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31288e+03 2.41819e+04 1.78690e+04 1.89818e+02 3.42431e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60554e+04 -1.39855e+03 -2.59931e+05 5.89742e+02 -1.44707e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55282e+04 -8.91785e+04 1.39253e+06 2.97219e+02 -6.13647e+01 Constr. rmsd 2.97185e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 38932999 vol min/aver 0.353! load imb.: force 15.6% pme mesh/force 1.085 Step Time 38933000 77866.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48191e+03 2.45716e+04 1.78866e+04 1.60689e+02 3.26715e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60369e+04 -1.65610e+03 -2.59989e+05 6.19453e+02 -1.44621e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48113e+04 -8.98096e+04 1.39266e+06 2.93382e+02 1.37614e+02 Constr. rmsd 2.96503e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38933999 vol min/aver 0.342! load imb.: force 9.8% pme mesh/force 1.085 Step Time 38934000 77868.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55493e+03 2.41733e+04 1.81023e+04 1.79399e+02 3.49197e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61595e+04 -2.07897e+03 -2.59998e+05 6.49086e+02 -1.44766e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57447e+04 -8.90215e+04 1.39262e+06 2.98378e+02 4.12116e+02 Constr. rmsd 2.98596e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38934999 vol min/aver 0.352! load imb.: force 10.4% pme mesh/force 1.044 Step Time 38935000 77870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32386e+03 2.44028e+04 1.80478e+04 1.81146e+02 3.49421e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60739e+04 -1.86591e+03 -2.59654e+05 5.74514e+02 -1.44422e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50930e+04 -8.93291e+04 1.39266e+06 2.94890e+02 -6.33966e+01 Constr. rmsd 2.98355e-06 DD step 38935999 vol min/aver 0.330 load imb.: force 15.8% pme mesh/force 1.090 Step Time 38936000 77872.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53196e+03 2.39213e+04 1.77046e+04 1.58597e+02 3.36657e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63369e+04 -2.69890e+03 -2.59076e+05 5.70300e+02 -1.45184e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50555e+04 -9.01289e+04 1.39263e+06 2.94689e+02 -1.78983e+02 Constr. rmsd 3.03176e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38936999 vol min/aver 0.338! load imb.: force 9.2% pme mesh/force 1.092 Step Time 38937000 77874.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45510e+03 2.47623e+04 1.77732e+04 2.15743e+02 3.42029e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62328e+04 -2.32341e+03 -2.59150e+05 6.21656e+02 -1.43993e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57892e+04 -8.82035e+04 1.39280e+06 2.98616e+02 1.86963e+01 Constr. rmsd 2.88004e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38937999 vol min/aver 0.345! load imb.: force 11.2% pme mesh/force 1.077 Step Time 38938000 77876.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37877e+03 2.43084e+04 1.79796e+04 2.11004e+02 3.53965e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63449e+04 -2.75684e+03 -2.58503e+05 6.25499e+02 -1.43872e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54984e+04 -8.83735e+04 1.39288e+06 2.97059e+02 6.04074e+02 Constr. rmsd 3.16160e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38938999 vol min/aver 0.340! load imb.: force 9.1% pme mesh/force 1.093 Step Time 38939000 77878.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51941e+03 2.46273e+04 1.79240e+04 1.90383e+02 3.37108e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61405e+04 -2.38808e+03 -2.58349e+05 6.11112e+02 -1.43353e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56738e+04 -8.76792e+04 1.39294e+06 2.97998e+02 2.90653e+02 Constr. rmsd 2.92782e-06 DD step 38939999 vol min/aver 0.330 load imb.: force 9.3% pme mesh/force 1.070 Step Time 38940000 77880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35970e+03 2.42804e+04 1.79021e+04 1.76530e+02 3.39063e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61669e+04 -1.88465e+03 -2.59463e+05 6.34328e+02 -1.44437e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60505e+04 -8.83866e+04 1.39276e+06 3.00014e+02 3.37343e+02 Constr. rmsd 3.03365e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38940999 vol min/aver 0.322! load imb.: force 12.4% pme mesh/force 1.062 Step Time 38941000 77882.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45110e+03 2.43972e+04 1.79167e+04 1.90639e+02 3.35712e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58351e+04 -2.16511e+03 -2.59147e+05 6.36573e+02 -1.44528e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53552e+04 -8.91729e+04 1.39286e+06 2.96293e+02 -1.34674e+02 Constr. rmsd 2.87022e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 38941999 vol min/aver 0.347! load imb.: force 10.3% pme mesh/force 1.052 Step Time 38942000 77884.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45251e+03 2.40873e+04 1.80765e+04 1.53841e+02 3.49364e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60132e+04 -1.72717e+03 -2.59307e+05 6.45803e+02 -1.44111e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50095e+04 -8.91017e+04 1.39287e+06 2.94442e+02 2.15739e+02 Constr. rmsd 3.02840e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38942999 vol min/aver 0.350! load imb.: force 14.9% pme mesh/force 1.125 Step Time 38943000 77886.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45131e+03 2.39026e+04 1.80179e+04 2.23773e+02 3.47988e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61600e+04 -1.82860e+03 -2.59727e+05 6.17534e+02 -1.44702e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53449e+04 -8.93576e+04 1.39293e+06 2.96237e+02 2.21354e+01 Constr. rmsd 3.06597e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 38943999 vol min/aver 0.348! load imb.: force 12.9% pme mesh/force 1.094 Step Time 38944000 77888.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47013e+03 2.39775e+04 1.80543e+04 1.74295e+02 3.55552e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62654e+04 -2.57733e+03 -2.58915e+05 6.40395e+02 -1.44355e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52552e+04 -8.90999e+04 1.39299e+06 2.95758e+02 -3.51260e+02 Constr. rmsd 3.06316e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38944999 vol min/aver 0.360! load imb.: force 10.5% pme mesh/force 1.066 Step Time 38945000 77890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43924e+03 2.44553e+04 1.80402e+04 1.93754e+02 3.41198e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61161e+04 -2.18127e+03 -2.58309e+05 6.23182e+02 -1.43211e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55518e+04 -8.76590e+04 1.39303e+06 2.97345e+02 7.18488e+01 Constr. rmsd 2.99667e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38945999 vol min/aver 0.339! load imb.: force 10.2% pme mesh/force 1.060 Step Time 38946000 77892.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58449e+03 2.45788e+04 1.79553e+04 1.85895e+02 3.41098e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62621e+04 -2.29293e+03 -2.58809e+05 5.86235e+02 -1.43538e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56594e+04 -8.78783e+04 1.39308e+06 2.97921e+02 -2.40684e+02 Constr. rmsd 2.97042e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 38946999 vol min/aver 0.343! load imb.: force 9.9% pme mesh/force 1.082 Step Time 38947000 77894.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65073e+03 2.44596e+04 1.80031e+04 2.05517e+02 3.37238e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60347e+04 -2.57221e+03 -2.58277e+05 5.79509e+02 -1.43543e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55613e+04 -8.79821e+04 1.39311e+06 2.97396e+02 1.01792e+02 Constr. rmsd 2.95092e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38947999 vol min/aver 0.339! load imb.: force 11.8% pme mesh/force 1.081 Step Time 38948000 77896.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51490e+03 2.47589e+04 1.80004e+04 1.94401e+02 3.40224e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61417e+04 -2.48885e+03 -2.57784e+05 6.21700e+02 -1.42639e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54865e+04 -8.71520e+04 1.39321e+06 2.96996e+02 -5.42806e+01 Constr. rmsd 3.03585e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38948999 vol min/aver 0.328! load imb.: force 12.9% pme mesh/force 1.070 Step Time 38949000 77898.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64696e+03 2.41846e+04 1.79794e+04 1.70715e+02 3.43818e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62384e+04 -2.33853e+03 -2.59371e+05 6.04581e+02 -1.44447e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61594e+04 -8.82877e+04 1.39323e+06 3.00598e+02 -6.03817e+01 Constr. rmsd 3.07740e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38949999 vol min/aver 0.330! load imb.: force 12.5% pme mesh/force 1.066 Step Time 38950000 77900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54288e+03 2.45097e+04 1.79061e+04 2.25343e+02 3.44404e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61497e+04 -1.54315e+03 -2.59712e+05 5.87766e+02 -1.43890e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50764e+04 -8.88136e+04 1.39333e+06 2.94801e+02 -9.85895e+01 Constr. rmsd 3.11318e-06 DD step 38950999 vol min/aver 0.338 load imb.: force 10.6% pme mesh/force 1.084 Step Time 38951000 77902.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69514e+03 2.40602e+04 1.80583e+04 2.09542e+02 3.52172e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61746e+04 -2.22766e+03 -2.59002e+05 5.97569e+02 -1.43913e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46748e+04 -8.92381e+04 1.39341e+06 2.92651e+02 -4.29806e+02 Constr. rmsd 3.01429e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 38951999 vol min/aver 0.331! load imb.: force 10.4% pme mesh/force 1.095 Step Time 38952000 77904.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39560e+03 2.42666e+04 1.80105e+04 1.76031e+02 3.52528e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62560e+04 -2.19484e+03 -2.59440e+05 5.94632e+02 -1.44410e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55300e+04 -8.88800e+04 1.39341e+06 2.97228e+02 -6.01458e+00 Constr. rmsd 3.02647e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 38952999 vol min/aver 0.338! load imb.: force 9.3% pme mesh/force 1.116 Step Time 38953000 77906.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49637e+03 2.46993e+04 1.79734e+04 1.92445e+02 3.43971e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61183e+04 -2.77472e+03 -2.58629e+05 6.34813e+02 -1.43850e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53553e+04 -8.84945e+04 1.39337e+06 2.96293e+02 -1.73369e+02 Constr. rmsd 2.88699e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38953999 vol min/aver 0.342! load imb.: force 10.0% pme mesh/force 1.090 Step Time 38954000 77908.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51216e+03 2.44669e+04 1.80146e+04 1.75632e+02 3.39567e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61812e+04 -2.71804e+03 -2.59017e+05 6.42655e+02 -1.44346e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45402e+04 -8.98060e+04 1.39341e+06 2.91930e+02 -1.48853e+02 Constr. rmsd 2.95050e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38954999 vol min/aver 0.350! load imb.: force 9.4% pme mesh/force 1.091 Step Time 38955000 77910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59599e+03 2.44068e+04 1.80224e+04 1.68008e+02 3.45008e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63352e+04 -1.57706e+03 -2.60280e+05 6.50108e+02 -1.44229e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55998e+04 -8.86292e+04 1.39342e+06 2.97602e+02 -2.50215e+02 Constr. rmsd 2.98700e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38955999 vol min/aver 0.357! load imb.: force 17.5% pme mesh/force 1.073 Step Time 38956000 77912.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65874e+03 2.41393e+04 1.80206e+04 1.81807e+02 3.41384e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62116e+04 -1.57983e+03 -2.59286e+05 6.28384e+02 -1.43611e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55802e+04 -8.80312e+04 1.39336e+06 2.97497e+02 -1.47463e+02 Constr. rmsd 3.10211e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38956999 vol min/aver 0.337! load imb.: force 10.2% pme mesh/force 1.083 Step Time 38957000 77914.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48126e+03 2.44242e+04 1.79036e+04 1.70627e+02 3.40225e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60785e+04 -2.32410e+03 -2.58492e+05 6.61918e+02 -1.43694e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53081e+04 -8.83855e+04 1.39339e+06 2.96041e+02 -1.57093e+02 Constr. rmsd 2.90447e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38957999 vol min/aver 0.349! load imb.: force 14.8% pme mesh/force 1.103 Step Time 38958000 77916.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54879e+03 2.46255e+04 1.79792e+04 1.80595e+02 3.56324e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64194e+04 -2.37343e+03 -2.59101e+05 5.71866e+02 -1.43586e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55043e+04 -8.80815e+04 1.39353e+06 2.97091e+02 3.25979e+02 Constr. rmsd 3.06595e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38958999 vol min/aver 0.337! load imb.: force 11.7% pme mesh/force 1.070 Step Time 38959000 77918.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67236e+03 2.44199e+04 1.79913e+04 1.58262e+02 3.39683e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60590e+04 -2.19748e+03 -2.58924e+05 5.97127e+02 -1.43826e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50691e+04 -8.87573e+04 1.39364e+06 2.94761e+02 -1.19597e+02 Constr. rmsd 2.95768e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38959999 vol min/aver 0.353! load imb.: force 11.2% pme mesh/force 1.094 Step Time 38960000 77920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34008e+03 2.41189e+04 1.78133e+04 1.85602e+02 3.40697e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59127e+04 -2.17956e+03 -2.59305e+05 6.18339e+02 -1.45089e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48849e+04 -9.02038e+04 1.39372e+06 2.93775e+02 1.76825e+02 Constr. rmsd 3.07085e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38960999 vol min/aver 0.356! load imb.: force 9.4% pme mesh/force 1.062 Step Time 38961000 77922.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49251e+03 2.42627e+04 1.79564e+04 1.88724e+02 3.44199e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60148e+04 -2.13259e+03 -2.59221e+05 6.53030e+02 -1.44343e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54901e+04 -8.88534e+04 1.39384e+06 2.97015e+02 8.04906e+02 Constr. rmsd 3.08299e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38961999 vol min/aver 0.348! load imb.: force 13.3% pme mesh/force 1.076 Step Time 38962000 77924.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46461e+03 2.42778e+04 1.80188e+04 1.71733e+02 3.39856e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59010e+04 -2.40862e+03 -2.59007e+05 5.96248e+02 -1.44587e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60926e+04 -8.84940e+04 1.39375e+06 3.00240e+02 -1.46682e+02 Constr. rmsd 3.04253e-06 DD step 38962999 vol min/aver 0.336 load imb.: force 14.6% pme mesh/force 1.081 Step Time 38963000 77926.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28432e+03 2.42319e+04 1.78434e+04 1.66278e+02 3.43299e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57512e+04 -2.64394e+03 -2.58675e+05 5.81182e+02 -1.45027e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55789e+04 -8.94484e+04 1.39372e+06 2.97490e+02 -1.90604e+02 Constr. rmsd 3.03418e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38963999 vol min/aver 0.328! load imb.: force 8.9% pme mesh/force 1.107 Step Time 38964000 77928.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40759e+03 2.39865e+04 1.79125e+04 1.53273e+02 3.62472e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61390e+04 -2.84292e+03 -2.58437e+05 6.23891e+02 -1.44432e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52069e+04 -8.92254e+04 1.39362e+06 2.95499e+02 5.74549e+01 Constr. rmsd 2.99268e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38964999 vol min/aver 0.329! load imb.: force 10.2% pme mesh/force 1.084 Step Time 38965000 77930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61645e+03 2.43168e+04 1.78443e+04 1.51863e+02 3.46987e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59920e+04 -2.26670e+03 -2.58910e+05 6.02904e+02 -1.44183e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54813e+04 -8.87013e+04 1.39372e+06 2.96968e+02 7.16655e+01 Constr. rmsd 3.00215e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38965999 vol min/aver 0.330! load imb.: force 10.8% pme mesh/force 1.082 Step Time 38966000 77932.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67200e+03 2.43562e+04 1.79690e+04 2.01861e+02 3.39429e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60060e+04 -1.84129e+03 -2.58772e+05 6.09904e+02 -1.43404e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47793e+04 -8.86247e+04 1.39353e+06 2.93210e+02 -3.63843e+01 Constr. rmsd 3.06857e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38966999 vol min/aver 0.317! load imb.: force 8.8% pme mesh/force 1.068 Step Time 38967000 77934.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42381e+03 2.42747e+04 1.77824e+04 1.85017e+02 3.43900e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60505e+04 -1.60045e+03 -2.59294e+05 6.66686e+02 -1.44073e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57009e+04 -8.83718e+04 1.39361e+06 2.98143e+02 -1.10787e+02 Constr. rmsd 3.08438e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 38967999 vol min/aver 0.333! load imb.: force 10.4% pme mesh/force 1.096 Step Time 38968000 77936.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35716e+03 2.42427e+04 1.78697e+04 1.51155e+02 3.46435e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61409e+04 -2.14919e+03 -2.58686e+05 6.19860e+02 -1.43989e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46606e+04 -8.93284e+04 1.39366e+06 2.92575e+02 -7.65988e+01 Constr. rmsd 3.06198e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38968999 vol min/aver 0.346! load imb.: force 10.0% pme mesh/force 1.117 Step Time 38969000 77938.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56000e+03 2.44802e+04 1.79521e+04 1.46309e+02 3.51631e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61554e+04 -2.29875e+03 -2.59140e+05 6.08774e+02 -1.44019e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55224e+04 -8.84969e+04 1.39397e+06 2.97188e+02 -5.39577e+02 Constr. rmsd 3.17700e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38969999 vol min/aver 0.344! load imb.: force 10.4% pme mesh/force 1.100 Step Time 38970000 77940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51402e+03 2.45385e+04 1.78798e+04 2.13151e+02 3.49260e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60051e+04 -2.27062e+03 -2.58757e+05 5.76945e+02 -1.43808e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56254e+04 -8.81826e+04 1.39405e+06 2.97739e+02 -2.58422e+02 Constr. rmsd 3.01909e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38970999 vol min/aver 0.355! load imb.: force 16.0% pme mesh/force 1.090 Step Time 38971000 77942.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50477e+03 2.47656e+04 1.76351e+04 1.79946e+02 3.28790e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58786e+04 -2.41371e+03 -2.58418e+05 6.07010e+02 -1.43972e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52237e+04 -8.87487e+04 1.39408e+06 2.95589e+02 -2.46739e+02 Constr. rmsd 2.91527e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 38971999 vol min/aver 0.350! load imb.: force 9.5% pme mesh/force 1.125 Step Time 38972000 77944.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29484e+03 2.43449e+04 1.78116e+04 1.97965e+02 3.53438e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62198e+04 -2.26019e+03 -2.59398e+05 6.03165e+02 -1.44652e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55296e+04 -8.91220e+04 1.39412e+06 2.97227e+02 4.61206e+02 Constr. rmsd 3.12051e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38972999 vol min/aver 0.327! load imb.: force 9.4% pme mesh/force 1.064 Step Time 38973000 77946.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65342e+03 2.46107e+04 1.78606e+04 2.06755e+02 3.51047e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60504e+04 -2.23879e+03 -2.59630e+05 5.91837e+02 -1.44384e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49368e+04 -8.94477e+04 1.39417e+06 2.94053e+02 -8.08500e+01 Constr. rmsd 2.88590e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38973999 vol min/aver 0.337! load imb.: force 9.7% pme mesh/force 1.060 Step Time 38974000 77948.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53673e+03 2.46892e+04 1.78736e+04 2.35093e+02 3.44814e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59009e+04 -2.98041e+03 -2.58204e+05 6.06568e+02 -1.43894e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55016e+04 -8.83927e+04 1.39430e+06 2.97076e+02 -2.58795e+02 Constr. rmsd 2.96581e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38974999 vol min/aver 0.334! load imb.: force 12.8% pme mesh/force 1.051 Step Time 38975000 77950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63135e+03 2.40417e+04 1.75576e+04 1.62945e+02 3.36178e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62729e+04 -2.59203e+03 -2.58654e+05 5.78689e+02 -1.44639e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46965e+04 -8.99423e+04 1.39439e+06 2.92767e+02 2.77166e+02 Constr. rmsd 3.06168e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38975999 vol min/aver 0.342! load imb.: force 11.4% pme mesh/force 1.130 Step Time 38976000 77952.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57680e+03 2.41614e+04 1.77983e+04 1.78804e+02 3.41199e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60094e+04 -2.72489e+03 -2.58708e+05 6.23170e+02 -1.44673e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50235e+04 -8.96493e+04 1.39433e+06 2.94517e+02 -4.82953e+02 Constr. rmsd 2.84304e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38976999 vol min/aver 0.322! load imb.: force 9.9% pme mesh/force 1.110 Step Time 38977000 77954.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52586e+03 2.39289e+04 1.78730e+04 1.90197e+02 3.49485e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58821e+04 -2.19593e+03 -2.58931e+05 6.05517e+02 -1.44626e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47215e+04 -8.99049e+04 1.39447e+06 2.92901e+02 2.07842e+02 Constr. rmsd 2.93532e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38977999 vol min/aver 0.320! load imb.: force 8.5% pme mesh/force 1.086 Step Time 38978000 77956.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50691e+03 2.39799e+04 1.78049e+04 1.68220e+02 3.31940e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58741e+04 -2.25998e+03 -2.59112e+05 6.27144e+02 -1.45091e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53906e+04 -8.97005e+04 1.39449e+06 2.96482e+02 3.77552e+02 Constr. rmsd 3.02060e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38978999 vol min/aver 0.312! load imb.: force 12.5% pme mesh/force 1.051 Step Time 38979000 77958.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47733e+03 2.44649e+04 1.79665e+04 1.88911e+02 3.36822e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60712e+04 -2.66201e+03 -2.58890e+05 6.27877e+02 -1.44387e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55671e+04 -8.88202e+04 1.39454e+06 2.97427e+02 -1.54151e+02 Constr. rmsd 2.84892e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 38979999 vol min/aver 0.312! load imb.: force 10.5% pme mesh/force 1.066 Step Time 38980000 77960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64319e+03 2.39549e+04 1.79481e+04 1.59128e+02 3.33183e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60766e+04 -2.39658e+03 -2.59174e+05 5.89445e+02 -1.44867e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48042e+04 -9.00632e+04 1.39451e+06 2.93343e+02 2.92115e+01 Constr. rmsd 2.98543e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38980999 vol min/aver 0.307! load imb.: force 12.4% pme mesh/force 1.043 Step Time 38981000 77962.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53402e+03 2.43032e+04 1.78963e+04 1.85867e+02 3.43092e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57690e+04 -2.26340e+03 -2.59233e+05 5.89522e+02 -1.44787e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43058e+04 -9.04813e+04 1.39454e+06 2.90676e+02 3.91407e+02 Constr. rmsd 2.82247e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38981999 vol min/aver 0.326! load imb.: force 14.6% pme mesh/force 1.084 Step Time 38982000 77964.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57827e+03 2.38732e+04 1.80826e+04 1.76602e+02 3.29030e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56192e+04 -2.48722e+03 -2.58774e+05 6.29926e+02 -1.45011e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49128e+04 -9.00979e+04 1.39451e+06 2.93925e+02 -6.29633e+02 Constr. rmsd 2.96607e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38982999 vol min/aver 0.329! load imb.: force 12.5% pme mesh/force 1.072 Step Time 38983000 77966.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59351e+03 2.44863e+04 1.77615e+04 2.06551e+02 3.47315e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58451e+04 -2.76651e+03 -2.58253e+05 5.91483e+02 -1.44062e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58807e+04 -8.81810e+04 1.39466e+06 2.99106e+02 -1.92572e+02 Constr. rmsd 2.95596e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38983999 vol min/aver 0.323! load imb.: force 12.4% pme mesh/force 1.095 Step Time 38984000 77968.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56634e+03 2.43271e+04 1.79348e+04 1.82242e+02 3.45554e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58297e+04 -1.40387e+03 -2.60046e+05 6.80233e+02 -1.44474e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46336e+04 -8.98406e+04 1.39454e+06 2.92430e+02 3.23029e+02 Constr. rmsd 2.82737e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38984999 vol min/aver 0.328! load imb.: force 9.9% pme mesh/force 1.097 Step Time 38985000 77970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42046e+03 2.42530e+04 1.79307e+04 1.99634e+02 3.40303e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55745e+04 -2.12364e+03 -2.59621e+05 6.24460e+02 -1.45339e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54139e+04 -8.99250e+04 1.39476e+06 2.96607e+02 1.42706e+02 Constr. rmsd 2.97530e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38985999 vol min/aver 0.318! load imb.: force 11.6% pme mesh/force 1.087 Step Time 38986000 77972.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48514e+03 2.44989e+04 1.80841e+04 1.60376e+02 3.42752e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57028e+04 -2.38724e+03 -2.58739e+05 6.10349e+02 -1.44157e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54144e+04 -8.87423e+04 1.39481e+06 2.96610e+02 -2.41531e+02 Constr. rmsd 2.95014e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38986999 vol min/aver 0.321! load imb.: force 10.4% pme mesh/force 1.078 Step Time 38987000 77974.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51394e+03 2.44731e+04 1.78276e+04 2.12207e+02 3.36570e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56324e+04 -1.77284e+03 -2.58987e+05 6.74044e+02 -1.44061e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53501e+04 -8.87112e+04 1.39471e+06 2.96265e+02 3.47074e+02 Constr. rmsd 2.94842e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38987999 vol min/aver 0.293! load imb.: force 12.4% pme mesh/force 1.049 Step Time 38988000 77976.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40557e+03 2.49109e+04 1.80728e+04 1.87186e+02 3.35084e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55097e+04 -2.16441e+03 -2.58293e+05 6.27461e+02 -1.43393e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55198e+04 -8.78729e+04 1.39488e+06 2.97174e+02 1.68345e+02 Constr. rmsd 2.92249e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38988999 vol min/aver 0.308! load imb.: force 12.6% pme mesh/force 1.067 Step Time 38989000 77978.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43031e+03 2.45579e+04 1.78926e+04 2.06131e+02 3.49356e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58399e+04 -1.86580e+03 -2.59237e+05 6.21450e+02 -1.44061e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58399e+04 -8.82211e+04 1.39479e+06 2.98887e+02 2.49245e+02 Constr. rmsd 3.09381e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38989999 vol min/aver 0.329! load imb.: force 9.2% pme mesh/force 1.105 Step Time 38990000 77980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54308e+03 2.37426e+04 1.79437e+04 1.91152e+02 3.57414e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61889e+04 -2.72392e+03 -2.58582e+05 6.36236e+02 -1.44486e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55709e+04 -8.89151e+04 1.39471e+06 2.97447e+02 -2.23521e+02 Constr. rmsd 3.02049e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38990999 vol min/aver 0.337! load imb.: force 8.3% pme mesh/force 1.111 Step Time 38991000 77982.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37673e+03 2.42765e+04 1.80481e+04 2.00820e+02 3.49234e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58622e+04 -2.66450e+03 -2.58020e+05 6.20940e+02 -1.43806e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54543e+04 -8.83522e+04 1.39473e+06 2.96823e+02 -2.11359e+02 Constr. rmsd 3.03681e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38991999 vol min/aver 0.340! load imb.: force 10.3% pme mesh/force 1.094 Step Time 38992000 77984.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62765e+03 2.41972e+04 1.78898e+04 2.14857e+02 3.42674e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61019e+04 -1.76469e+03 -2.59137e+05 6.14286e+02 -1.43829e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49079e+04 -8.89209e+04 1.39470e+06 2.93899e+02 6.18989e+01 Constr. rmsd 2.89681e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38992999 vol min/aver 0.340! load imb.: force 11.6% pme mesh/force 1.094 Step Time 38993000 77986.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49218e+03 2.39870e+04 1.78465e+04 1.86124e+02 3.43156e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61637e+04 -2.35242e+03 -2.59170e+05 6.31832e+02 -1.44784e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52300e+04 -8.95537e+04 1.39500e+06 2.95623e+02 -3.40463e+01 Constr. rmsd 3.13396e-06 DD step 38993999 vol min/aver 0.325 load imb.: force 12.0% pme mesh/force 1.094 Step Time 38994000 77988.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57935e+03 2.42483e+04 1.78455e+04 2.22031e+02 3.41394e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61326e+04 -2.07877e+03 -2.59983e+05 6.44792e+02 -1.44976e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47949e+04 -9.01806e+04 1.39514e+06 2.93294e+02 1.11208e+02 Constr. rmsd 2.91490e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38994999 vol min/aver 0.317! load imb.: force 12.1% pme mesh/force 1.066 Step Time 38995000 77990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45050e+03 2.38019e+04 1.79693e+04 1.71446e+02 3.41962e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61520e+04 -2.23835e+03 -2.59592e+05 6.27110e+02 -1.45238e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53072e+04 -8.99308e+04 1.39507e+06 2.96036e+02 -5.71942e+01 Constr. rmsd 2.96488e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38995999 vol min/aver 0.320! load imb.: force 9.2% pme mesh/force 1.077 Step Time 38996000 77992.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58926e+03 2.42794e+04 1.78842e+04 1.74307e+02 3.49980e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60744e+04 -1.98473e+03 -2.59680e+05 6.38755e+02 -1.44525e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55027e+04 -8.90218e+04 1.39509e+06 2.97083e+02 5.78765e+02 Constr. rmsd 2.82983e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38996999 vol min/aver 0.297! load imb.: force 11.3% pme mesh/force 1.121 Step Time 38997000 77994.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49233e+03 2.42305e+04 1.77436e+04 1.96967e+02 3.43487e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59837e+04 -1.74654e+03 -2.59803e+05 6.24703e+02 -1.44843e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51329e+04 -8.97100e+04 1.39508e+06 2.95103e+02 2.20989e+02 Constr. rmsd 2.93995e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38997999 vol min/aver 0.287! load imb.: force 11.5% pme mesh/force 1.087 Step Time 38998000 77996.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45851e+03 2.41417e+04 1.79666e+04 2.14261e+02 3.51264e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57984e+04 -1.53647e+03 -2.60510e+05 6.00444e+02 -1.45354e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62457e+04 -8.91079e+04 1.39527e+06 3.01059e+02 5.49880e+02 Constr. rmsd 2.98538e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38998999 vol min/aver 0.309! load imb.: force 13.9% pme mesh/force 1.100 Step Time 38999000 77998.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37816e+03 2.44217e+04 1.78350e+04 1.63979e+02 3.39158e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61179e+04 -2.10251e+03 -2.59993e+05 5.73724e+02 -1.45213e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54363e+04 -8.97772e+04 1.39533e+06 2.96727e+02 3.24015e+02 Constr. rmsd 2.92515e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38999999 vol min/aver 0.302! load imb.: force 9.1% pme mesh/force 1.065 Step Time 39000000 78000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57414e+03 2.43197e+04 1.78759e+04 1.47223e+02 3.46968e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58106e+04 -2.67886e+03 -2.59114e+05 5.69852e+02 -1.45026e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51142e+04 -8.99113e+04 1.39543e+06 2.95003e+02 -2.21325e+02 Constr. rmsd 2.84472e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39000999 vol min/aver 0.306! load imb.: force 9.5% pme mesh/force 1.055 Step Time 39001000 78002.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43667e+03 2.42214e+04 1.80133e+04 1.89038e+02 3.45999e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58835e+04 -1.91628e+03 -2.60161e+05 6.29836e+02 -1.45244e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56077e+04 -8.96359e+04 1.39560e+06 2.97644e+02 5.84487e+02 Constr. rmsd 3.00615e-06 DD step 39001999 vol min/aver 0.303 load imb.: force 10.0% pme mesh/force 1.086 Step Time 39002000 78004.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56017e+03 2.39868e+04 1.77494e+04 1.82418e+02 3.36654e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61236e+04 -3.00359e+03 -2.58752e+05 5.83482e+02 -1.45204e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52429e+04 -8.99606e+04 1.39546e+06 2.95692e+02 -3.48191e+02 Constr. rmsd 3.00817e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39002999 vol min/aver 0.300! load imb.: force 10.5% pme mesh/force 1.095 Step Time 39003000 78006.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42281e+03 2.43050e+04 1.80106e+04 1.59941e+02 3.53957e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59633e+04 -2.23479e+03 -2.59562e+05 6.28947e+02 -1.44767e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54074e+04 -8.93596e+04 1.39568e+06 2.96572e+02 1.28612e+02 Constr. rmsd 3.04176e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39003999 vol min/aver 0.343! load imb.: force 8.9% pme mesh/force 1.075 Step Time 39004000 78008.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43912e+03 2.42895e+04 1.78646e+04 1.75846e+02 3.41922e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59743e+04 -2.25837e+03 -2.59560e+05 6.06093e+02 -1.45050e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52072e+04 -8.98428e+04 1.39574e+06 2.95501e+02 3.89294e+02 Constr. rmsd 3.02238e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39004999 vol min/aver 0.335! load imb.: force 11.7% pme mesh/force 1.059 Step Time 39005000 78010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42521e+03 2.42525e+04 1.80615e+04 1.74958e+02 3.46172e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59500e+04 -2.25034e+03 -2.59185e+05 6.55295e+02 -1.44454e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56821e+04 -8.87716e+04 1.39577e+06 2.98043e+02 6.46628e+02 Constr. rmsd 3.10953e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39005999 vol min/aver 0.341! load imb.: force 9.8% pme mesh/force 1.070 Step Time 39006000 78012.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57739e+03 2.42426e+04 1.80123e+04 1.82078e+02 3.44477e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57728e+04 -2.95163e+03 -2.58245e+05 5.90265e+02 -1.44374e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52755e+04 -8.90984e+04 1.39571e+06 2.95867e+02 -1.71949e+02 Constr. rmsd 3.03886e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39006999 vol min/aver 0.336! load imb.: force 12.5% pme mesh/force 1.093 Step Time 39007000 78014.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62107e+03 2.43105e+04 1.79507e+04 2.10149e+02 3.38336e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58580e+04 -2.23547e+03 -2.58886e+05 5.73604e+02 -1.44214e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56335e+04 -8.85808e+04 1.39572e+06 2.97783e+02 -2.47110e+02 Constr. rmsd 3.00240e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39007999 vol min/aver 0.358! load imb.: force 9.1% pme mesh/force 1.119 Step Time 39008000 78016.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43612e+03 2.38827e+04 1.80338e+04 1.61867e+02 3.36528e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57989e+04 -2.57397e+03 -2.58711e+05 6.07663e+02 -1.44998e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59132e+04 -8.90851e+04 1.39567e+06 2.99279e+02 -5.47569e+02 Constr. rmsd 3.05679e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39008999 vol min/aver 0.327! load imb.: force 14.1% pme mesh/force 1.079 Step Time 39009000 78018.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49292e+03 2.36930e+04 1.76908e+04 1.98725e+02 3.39027e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59765e+04 -1.98508e+03 -2.59893e+05 5.96173e+02 -1.45840e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50496e+04 -9.07901e+04 1.39579e+06 2.94657e+02 1.17440e+02 Constr. rmsd 2.90101e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39009999 vol min/aver 0.352! load imb.: force 16.9% pme mesh/force 1.068 Step Time 39010000 78020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53658e+03 2.42898e+04 1.81213e+04 1.53115e+02 3.47601e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59264e+04 -2.43962e+03 -2.58838e+05 6.05438e+02 -1.44169e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51196e+04 -8.90498e+04 1.39572e+06 2.95032e+02 -4.14852e+01 Constr. rmsd 2.91743e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39010999 vol min/aver 0.343! load imb.: force 8.7% pme mesh/force 1.090 Step Time 39011000 78022.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.20587e+03 2.46277e+04 1.78869e+04 1.78130e+02 3.51651e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58808e+04 -2.95649e+03 -2.57285e+05 6.66688e+02 -1.43279e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53291e+04 -8.79494e+04 1.39568e+06 2.96153e+02 3.97711e+01 Constr. rmsd 2.87725e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39011999 vol min/aver 0.307! load imb.: force 15.5% pme mesh/force 1.090 Step Time 39012000 78024.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48722e+03 2.42708e+04 1.77217e+04 1.68569e+02 3.35215e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60374e+04 -2.58857e+03 -2.58553e+05 6.12640e+02 -1.44492e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56670e+04 -8.88245e+04 1.39575e+06 2.97962e+02 2.56205e+02 Constr. rmsd 2.96165e-06 DD step 39012999 vol min/aver 0.302 load imb.: force 11.3% pme mesh/force 1.091 Step Time 39013000 78026.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41795e+03 2.39869e+04 1.80097e+04 1.98839e+02 3.36202e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59057e+04 -2.31986e+03 -2.59321e+05 6.23894e+02 -1.45136e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51831e+04 -8.99530e+04 1.39579e+06 2.95372e+02 8.74645e+01 Constr. rmsd 2.96817e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39013999 vol min/aver 0.334! load imb.: force 11.2% pme mesh/force 1.098 Step Time 39014000 78028.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51372e+03 2.38767e+04 1.79349e+04 1.99979e+02 3.41996e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60146e+04 -2.58719e+03 -2.59570e+05 6.23091e+02 -1.45574e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52325e+04 -9.03413e+04 1.39574e+06 2.95636e+02 -5.68101e+01 Constr. rmsd 2.95225e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39014999 vol min/aver 0.328! load imb.: force 9.9% pme mesh/force 1.069 Step Time 39015000 78030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47360e+03 2.43117e+04 1.79255e+04 1.68239e+02 3.49033e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59766e+04 -1.98722e+03 -2.60125e+05 5.98902e+02 -1.45167e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53862e+04 -8.97813e+04 1.39590e+06 2.96459e+02 -1.29050e+01 Constr. rmsd 3.03907e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39015999 vol min/aver 0.321! load imb.: force 15.1% pme mesh/force 1.079 Step Time 39016000 78032.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38212e+03 2.40546e+04 1.78458e+04 1.97846e+02 3.45425e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57284e+04 -2.10989e+03 -2.58854e+05 6.33271e+02 -1.44668e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53480e+04 -8.93198e+04 1.39591e+06 2.96254e+02 3.26191e+02 Constr. rmsd 3.00718e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39016999 vol min/aver 0.335! load imb.: force 11.0% pme mesh/force 1.090 Step Time 39017000 78034.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45592e+03 2.44969e+04 1.80065e+04 1.64131e+02 3.48291e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58883e+04 -2.00999e+03 -2.59654e+05 6.09070e+02 -1.44560e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51839e+04 -8.93759e+04 1.39594e+06 2.95376e+02 -1.47619e+02 Constr. rmsd 3.01499e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39017999 vol min/aver 0.328! load imb.: force 8.6% pme mesh/force 1.092 Step Time 39018000 78036.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30163e+03 2.47288e+04 1.78089e+04 2.15164e+02 3.53985e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59686e+04 -3.01706e+03 -2.58105e+05 6.24528e+02 -1.43934e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57024e+04 -8.82317e+04 1.39583e+06 2.98151e+02 -2.43349e+02 Constr. rmsd 3.00098e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39018999 vol min/aver 0.332! load imb.: force 11.2% pme mesh/force 1.080 Step Time 39019000 78038.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41765e+03 2.43378e+04 1.78531e+04 1.67534e+02 3.44953e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58660e+04 -2.35144e+03 -2.59402e+05 6.73194e+02 -1.44989e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52427e+04 -8.97458e+04 1.39604e+06 2.95691e+02 -2.38355e+02 Constr. rmsd 3.04806e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39019999 vol min/aver 0.350! load imb.: force 11.9% pme mesh/force 1.045 Step Time 39020000 78040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34182e+03 2.42918e+04 1.78071e+04 2.12554e+02 3.38772e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59770e+04 -2.77866e+03 -2.58398e+05 5.73312e+02 -1.44586e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56049e+04 -8.89809e+04 1.39608e+06 2.97629e+02 -3.51453e+02 Constr. rmsd 2.91267e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39020999 vol min/aver 0.332! load imb.: force 11.5% pme mesh/force 1.078 Step Time 39021000 78042.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65006e+03 2.38857e+04 1.79354e+04 2.17437e+02 3.44427e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59778e+04 -2.26285e+03 -2.58547e+05 6.06701e+02 -1.44092e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54625e+04 -8.86300e+04 1.39606e+06 2.96867e+02 6.77042e+02 Constr. rmsd 3.06587e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39021999 vol min/aver 0.349! load imb.: force 8.2% pme mesh/force 1.090 Step Time 39022000 78044.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43937e+03 2.41583e+04 1.81173e+04 1.66454e+02 3.50421e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61535e+04 -2.01913e+03 -2.59648e+05 5.80051e+02 -1.44548e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55975e+04 -8.89506e+04 1.39619e+06 2.97590e+02 4.01305e+02 Constr. rmsd 2.91765e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39022999 vol min/aver 0.346! load imb.: force 11.2% pme mesh/force 1.092 Step Time 39023000 78046.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43564e+03 2.43841e+04 1.79725e+04 1.96272e+02 3.42315e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59878e+04 -2.11478e+03 -2.59207e+05 6.41714e+02 -1.44280e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56721e+04 -8.86080e+04 1.39633e+06 2.97989e+02 2.68507e+02 Constr. rmsd 2.95418e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39023999 vol min/aver 0.325! load imb.: force 11.2% pme mesh/force 1.058 Step Time 39024000 78048.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38962e+03 2.42481e+04 1.81361e+04 1.49161e+02 3.41179e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60111e+04 -3.02844e+03 -2.57930e+05 5.93844e+02 -1.44019e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59056e+04 -8.81134e+04 1.39619e+06 2.99239e+02 -4.43572e+02 Constr. rmsd 2.98772e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39024999 vol min/aver 0.340! load imb.: force 10.7% pme mesh/force 1.054 Step Time 39025000 78050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67366e+03 2.42046e+04 1.78557e+04 2.15184e+02 3.33326e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60845e+04 -2.18348e+03 -2.59615e+05 6.18800e+02 -1.44813e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54804e+04 -8.93326e+04 1.39633e+06 2.96963e+02 6.61332e+01 Constr. rmsd 3.07230e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39025999 vol min/aver 0.313! load imb.: force 9.5% pme mesh/force 1.077 Step Time 39026000 78052.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44006e+03 2.44843e+04 1.79741e+04 1.81800e+02 3.45384e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60241e+04 -2.50021e+03 -2.58731e+05 6.17969e+02 -1.44055e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58840e+04 -8.81708e+04 1.39636e+06 2.99124e+02 4.11017e+02 Constr. rmsd 2.98669e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39026999 vol min/aver 0.319! load imb.: force 9.9% pme mesh/force 1.080 Step Time 39027000 78054.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44370e+03 2.44774e+04 1.79449e+04 1.82929e+02 3.42703e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62157e+04 -2.70105e+03 -2.58703e+05 5.98285e+02 -1.44114e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52219e+04 -8.88923e+04 1.39650e+06 2.95579e+02 -9.07481e-01 Constr. rmsd 2.84577e-06 DD step 39027999 vol min/aver 0.309 load imb.: force 10.5% pme mesh/force 1.058 Step Time 39028000 78056.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46594e+03 2.43985e+04 1.79244e+04 1.76455e+02 3.55699e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60265e+04 -2.59163e+03 -2.58183e+05 5.66680e+02 -1.43660e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48393e+04 -8.88202e+04 1.39649e+06 2.93532e+02 4.11164e+02 Constr. rmsd 3.05096e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39028999 vol min/aver 0.330! load imb.: force 8.5% pme mesh/force 1.068 Step Time 39029000 78058.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49357e+03 2.41552e+04 1.79820e+04 1.76133e+02 3.50365e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61183e+04 -1.84523e+03 -2.59644e+05 6.15463e+02 -1.44445e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58263e+04 -8.86185e+04 1.39639e+06 2.98815e+02 1.03147e+02 Constr. rmsd 3.09109e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39029999 vol min/aver 0.315! load imb.: force 11.0% pme mesh/force 1.065 Step Time 39030000 78060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65924e+03 2.46150e+04 1.80053e+04 2.17152e+02 3.40245e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60387e+04 -2.31116e+03 -2.59357e+05 6.03542e+02 -1.44126e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54240e+04 -8.87024e+04 1.39646e+06 2.96661e+02 -2.58211e+01 Constr. rmsd 3.01237e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39030999 vol min/aver 0.342! load imb.: force 14.2% pme mesh/force 1.111 Step Time 39031000 78062.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53067e+03 2.43095e+04 1.80003e+04 1.71441e+02 3.45852e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60977e+04 -2.73422e+03 -2.58066e+05 5.82932e+02 -1.43649e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54121e+04 -8.82367e+04 1.39622e+06 2.96597e+02 -3.46934e+02 Constr. rmsd 3.20345e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39031999 vol min/aver 0.336! load imb.: force 11.8% pme mesh/force 1.114 Step Time 39032000 78064.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70962e+03 2.44930e+04 1.79739e+04 1.64598e+02 3.39202e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62139e+04 -2.38924e+03 -2.58423e+05 6.42907e+02 -1.43222e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52290e+04 -8.79933e+04 1.39645e+06 2.95617e+02 -1.75692e+02 Constr. rmsd 2.89726e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39032999 vol min/aver 0.335! load imb.: force 10.7% pme mesh/force 1.080 Step Time 39033000 78066.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56164e+03 2.48874e+04 1.78056e+04 1.86132e+02 3.34136e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61977e+04 -2.87591e+03 -2.58196e+05 6.01243e+02 -1.43491e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53432e+04 -8.81481e+04 1.39662e+06 2.96228e+02 -1.97599e+02 Constr. rmsd 3.03037e-06 DD step 39033999 vol min/aver 0.326 load imb.: force 10.6% pme mesh/force 1.062 Step Time 39034000 78068.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43641e+03 2.43792e+04 1.79223e+04 2.04126e+02 3.36078e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62115e+04 -1.94579e+03 -2.59241e+05 6.24698e+02 -1.44048e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54504e+04 -8.85976e+04 1.39642e+06 2.96802e+02 3.18546e+01 Constr. rmsd 3.07802e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39034999 vol min/aver 0.316! load imb.: force 10.7% pme mesh/force 1.055 Step Time 39035000 78070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54552e+03 2.42369e+04 1.79112e+04 2.04373e+02 3.48677e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59635e+04 -2.86451e+03 -2.57987e+05 6.23117e+02 -1.43880e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51043e+04 -8.87759e+04 1.39655e+06 2.94950e+02 -7.78165e+02 Constr. rmsd 2.92865e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39035999 vol min/aver 0.313! load imb.: force 9.4% pme mesh/force 1.095 Step Time 39036000 78072.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49536e+03 2.43346e+04 1.81836e+04 1.97515e+02 3.37897e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60308e+04 -2.30037e+03 -2.58480e+05 6.25520e+02 -1.43535e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50639e+04 -8.84707e+04 1.39662e+06 2.94733e+02 1.86693e+02 Constr. rmsd 3.02077e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39036999 vol min/aver 0.323! load imb.: force 11.6% pme mesh/force 1.115 Step Time 39037000 78074.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60628e+03 2.44344e+04 1.78910e+04 1.95038e+02 3.41891e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59785e+04 -2.17165e+03 -2.58799e+05 5.93103e+02 -1.43854e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50792e+04 -8.87745e+04 1.39670e+06 2.94816e+02 2.75052e+02 Constr. rmsd 3.01654e-06 DD step 39037999 vol min/aver 0.321 load imb.: force 8.0% pme mesh/force 1.076 Step Time 39038000 78076.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41487e+03 2.47384e+04 1.78805e+04 1.65854e+02 3.40079e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57726e+04 -3.06236e+03 -2.57087e+05 6.33330e+02 -1.43143e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53448e+04 -8.77978e+04 1.39657e+06 2.96237e+02 -1.50937e+02 Constr. rmsd 2.95468e-06 DD step 39038999 vol min/aver 0.330 load imb.: force 14.4% pme mesh/force 1.075 Step Time 39039000 78078.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50904e+03 2.45733e+04 1.79484e+04 2.05070e+02 3.33514e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59791e+04 -1.97716e+03 -2.59099e+05 5.89956e+02 -1.43937e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51777e+04 -8.87590e+04 1.39672e+06 2.95343e+02 3.85766e+01 Constr. rmsd 3.00514e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39039999 vol min/aver 0.348! load imb.: force 17.6% pme mesh/force 1.093 Step Time 39040000 78080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62188e+03 2.42333e+04 1.82071e+04 2.00207e+02 3.50851e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60596e+04 -2.50085e+03 -2.59016e+05 6.21192e+02 -1.44065e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54183e+04 -8.86462e+04 1.39689e+06 2.96631e+02 -1.87452e+02 Constr. rmsd 2.95437e-06 DD step 39040999 vol min/aver 0.343 load imb.: force 8.8% pme mesh/force 1.105 Step Time 39041000 78082.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59340e+03 2.41040e+04 1.79484e+04 1.76079e+02 3.56497e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61245e+04 -2.92260e+03 -2.58207e+05 6.03830e+02 -1.44014e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47770e+04 -8.92374e+04 1.39688e+06 2.93198e+02 3.87519e+02 Constr. rmsd 3.00659e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39041999 vol min/aver 0.343! load imb.: force 19.5% pme mesh/force 1.037 Step Time 39042000 78084.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50701e+03 2.39287e+04 1.78341e+04 2.07304e+02 3.53896e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62292e+04 -2.51365e+03 -2.59420e+05 6.34952e+02 -1.45053e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41934e+04 -9.08600e+04 1.39701e+06 2.90074e+02 2.38702e+02 Constr. rmsd 2.89529e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39042999 vol min/aver 0.349! load imb.: force 11.4% pme mesh/force 1.057 Step Time 39043000 78086.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48102e+03 2.42148e+04 1.79972e+04 1.90857e+02 3.45684e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61910e+04 -2.81913e+03 -2.58280e+05 6.05380e+02 -1.43962e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52414e+04 -8.87211e+04 1.39690e+06 2.95684e+02 -5.00546e+02 Constr. rmsd 2.94384e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39043999 vol min/aver 0.339! load imb.: force 11.1% pme mesh/force 1.080 Step Time 39044000 78088.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56165e+03 2.42381e+04 1.80337e+04 1.84376e+02 3.46545e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60875e+04 -1.99210e+03 -2.58448e+05 6.07561e+02 -1.43262e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53638e+04 -8.78981e+04 1.39698e+06 2.96339e+02 2.60213e+02 Constr. rmsd 2.89538e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39044999 vol min/aver 0.352! load imb.: force 9.6% pme mesh/force 1.106 Step Time 39045000 78090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54632e+03 2.39048e+04 1.78907e+04 2.37356e+02 3.38108e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62130e+04 -1.89921e+03 -2.59956e+05 5.78739e+02 -1.45103e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57229e+04 -8.93800e+04 1.39692e+06 2.98261e+02 -3.89753e+02 Constr. rmsd 3.04464e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39045999 vol min/aver 0.360! load imb.: force 11.2% pme mesh/force 1.079 Step Time 39046000 78092.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29072e+03 2.42371e+04 1.80815e+04 1.60478e+02 3.52160e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60311e+04 -2.17324e+03 -2.58836e+05 6.26753e+02 -1.44059e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52856e+04 -8.87738e+04 1.39698e+06 2.95921e+02 6.49661e+01 Constr. rmsd 3.02487e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39046999 vol min/aver 0.347! load imb.: force 10.2% pme mesh/force 1.065 Step Time 39047000 78094.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33865e+03 2.45244e+04 1.80263e+04 2.00447e+02 3.39124e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59272e+04 -2.24450e+03 -2.58759e+05 7.10729e+02 -1.43884e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54133e+04 -8.84710e+04 1.39691e+06 2.96604e+02 -3.57137e+02 Constr. rmsd 3.02456e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39047999 vol min/aver 0.354! load imb.: force 13.1% pme mesh/force 1.037 Step Time 39048000 78096.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45119e+03 2.41863e+04 1.80182e+04 1.80022e+02 3.55106e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61516e+04 -2.12802e+03 -2.58892e+05 5.90135e+02 -1.43891e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56164e+04 -8.82750e+04 1.39701e+06 2.97691e+02 1.65570e+02 Constr. rmsd 2.94454e-06 DD step 39048999 vol min/aver 0.360 load imb.: force 9.0% pme mesh/force 1.089 Step Time 39049000 78098.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61405e+03 2.41916e+04 1.81656e+04 1.58110e+02 3.58374e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60702e+04 -2.13897e+03 -2.58906e+05 5.90890e+02 -1.43671e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52470e+04 -8.84236e+04 1.39700e+06 2.95714e+02 2.80386e+02 Constr. rmsd 2.88110e-06 DD step 39049999 vol min/aver 0.365 load imb.: force 10.1% pme mesh/force 1.111 Step Time 39050000 78100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37239e+03 2.48313e+04 1.80949e+04 1.92076e+02 3.50484e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58668e+04 -2.99100e+03 -2.57989e+05 6.12042e+02 -1.43506e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55932e+04 -8.79129e+04 1.39709e+06 2.97567e+02 -5.11662e+01 Constr. rmsd 3.10304e-06 DD step 39050999 vol min/aver 0.353 load imb.: force 9.2% pme mesh/force 1.073 Step Time 39051000 78102.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47617e+03 2.43886e+04 1.79630e+04 1.67650e+02 3.45707e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60515e+04 -2.77218e+03 -2.58621e+05 6.10312e+02 -1.44279e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47943e+04 -8.94843e+04 1.39728e+06 2.93290e+02 -1.81310e+02 Constr. rmsd 2.89258e-06 DD step 39051999 vol min/aver 0.333 load imb.: force 11.1% pme mesh/force 1.088 Step Time 39052000 78104.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45924e+03 2.41847e+04 1.78689e+04 1.47123e+02 3.45902e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59428e+04 -2.84719e+03 -2.58313e+05 6.46943e+02 -1.44452e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60310e+04 -8.84206e+04 1.39726e+06 2.99910e+02 -1.41774e+02 Constr. rmsd 3.00326e-06 DD step 39052999 vol min/aver 0.340 load imb.: force 8.7% pme mesh/force 1.085 Step Time 39053000 78106.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53451e+03 2.45253e+04 1.78434e+04 1.94471e+02 3.39894e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59421e+04 -2.40236e+03 -2.59038e+05 6.03438e+02 -1.44398e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55540e+04 -8.88441e+04 1.39745e+06 2.97357e+02 -7.38984e+01 Constr. rmsd 3.12251e-06 DD step 39053999 vol min/aver 0.344 load imb.: force 9.6% pme mesh/force 1.063 Step Time 39054000 78108.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44251e+03 2.43748e+04 1.80090e+04 1.82704e+02 3.53447e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60543e+04 -2.24526e+03 -2.59582e+05 5.67910e+02 -1.44661e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50438e+04 -8.96176e+04 1.39759e+06 2.94626e+02 5.84230e+01 Constr. rmsd 3.01712e-06 DD step 39054999 vol min/aver 0.329 load imb.: force 8.6% pme mesh/force 1.087 Step Time 39055000 78110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48682e+03 2.41743e+04 1.78414e+04 1.96500e+02 3.47510e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59872e+04 -2.09377e+03 -2.60024e+05 5.94165e+02 -1.45362e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50110e+04 -9.03511e+04 1.39765e+06 2.94451e+02 1.98631e+02 Constr. rmsd 2.90642e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39055999 vol min/aver 0.341! load imb.: force 8.9% pme mesh/force 1.085 Step Time 39056000 78112.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52102e+03 2.42393e+04 1.79451e+04 1.56063e+02 3.34686e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58489e+04 -2.11010e+03 -2.60099e+05 5.91590e+02 -1.45560e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56193e+04 -8.99405e+04 1.39756e+06 2.97707e+02 5.15822e+01 Constr. rmsd 3.03813e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39056999 vol min/aver 0.330! load imb.: force 10.1% pme mesh/force 1.075 Step Time 39057000 78114.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56688e+03 2.42871e+04 1.79387e+04 1.91867e+02 3.47319e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60680e+04 -2.13805e+03 -2.59497e+05 5.95770e+02 -1.44514e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47313e+04 -8.97825e+04 1.39747e+06 2.92954e+02 3.32108e+01 Constr. rmsd 3.07615e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39057999 vol min/aver 0.345! load imb.: force 8.6% pme mesh/force 1.094 Step Time 39058000 78116.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52526e+03 2.45447e+04 1.77413e+04 1.63327e+02 3.31227e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59426e+04 -2.98281e+03 -2.58728e+05 6.51342e+02 -1.44830e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43659e+04 -9.04640e+04 1.39754e+06 2.90998e+02 -6.16762e+02 Constr. rmsd 2.97873e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39058999 vol min/aver 0.352! load imb.: force 8.1% pme mesh/force 1.101 Step Time 39059000 78118.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57248e+03 2.45458e+04 1.79788e+04 2.13961e+02 3.43101e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57709e+04 -2.31196e+03 -2.59124e+05 6.04237e+02 -1.44319e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50988e+04 -8.92204e+04 1.39756e+06 2.94920e+02 4.42782e+00 Constr. rmsd 2.94783e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39059999 vol min/aver 0.345! load imb.: force 11.2% pme mesh/force 1.096 Step Time 39060000 78120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41321e+03 2.40351e+04 1.79813e+04 1.68484e+02 3.48996e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59122e+04 -2.51373e+03 -2.59352e+05 6.19018e+02 -1.45246e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54445e+04 -8.98015e+04 1.39736e+06 2.96771e+02 -1.36647e+02 Constr. rmsd 3.01386e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39060999 vol min/aver 0.327! load imb.: force 9.5% pme mesh/force 1.113 Step Time 39061000 78122.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37570e+03 2.43762e+04 1.81052e+04 1.68290e+02 3.43574e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57409e+04 -2.10460e+03 -2.59070e+05 6.37017e+02 -1.44336e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43688e+04 -8.99672e+04 1.39752e+06 2.91013e+02 -1.85701e+02 Constr. rmsd 2.80624e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39061999 vol min/aver 0.327! load imb.: force 13.3% pme mesh/force 1.110 Step Time 39062000 78124.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36087e+03 2.41890e+04 1.80237e+04 1.69391e+02 3.43021e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60414e+04 -3.22974e+03 -2.58477e+05 6.02204e+02 -1.44890e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46741e+04 -9.02157e+04 1.39765e+06 2.92647e+02 -1.26715e+02 Constr. rmsd 2.98947e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39062999 vol min/aver 0.334! load imb.: force 12.9% pme mesh/force 1.071 Step Time 39063000 78126.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47314e+03 2.44118e+04 1.78392e+04 1.91132e+02 3.52672e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60703e+04 -2.83400e+03 -2.58673e+05 5.95662e+02 -1.44399e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49680e+04 -8.94309e+04 1.39769e+06 2.94220e+02 -2.58295e+02 Constr. rmsd 3.10664e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39063999 vol min/aver 0.312! load imb.: force 22.1% pme mesh/force 1.052 Step Time 39064000 78128.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60842e+03 2.43349e+04 1.82619e+04 1.94730e+02 3.40181e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58698e+04 -2.42746e+03 -2.58842e+05 6.36187e+02 -1.43962e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58608e+04 -8.81007e+04 1.39775e+06 2.98999e+02 -3.33801e+02 Constr. rmsd 3.05813e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39064999 vol min/aver 0.344! load imb.: force 12.8% pme mesh/force 1.108 Step Time 39065000 78130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52663e+03 2.44760e+04 1.81912e+04 1.44673e+02 3.46001e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56170e+04 -2.11518e+03 -2.58225e+05 6.21970e+02 -1.43303e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57554e+04 -8.75475e+04 1.39784e+06 2.98435e+02 7.02006e+02 Constr. rmsd 2.99352e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 39065999 vol min/aver 0.341! load imb.: force 13.0% pme mesh/force 1.105 Step Time 39066000 78132.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49134e+03 2.43994e+04 1.81169e+04 1.67026e+02 3.44871e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55570e+04 -2.53095e+03 -2.58111e+05 5.93152e+02 -1.43868e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56179e+04 -8.82502e+04 1.39769e+06 2.97699e+02 5.16515e+01 Constr. rmsd 3.06208e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39066999 vol min/aver 0.339! load imb.: force 10.5% pme mesh/force 1.088 Step Time 39067000 78134.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58361e+03 2.43534e+04 1.80545e+04 1.84627e+02 3.42912e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55730e+04 -2.55585e+03 -2.57906e+05 6.38860e+02 -1.43645e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58631e+04 -8.77816e+04 1.39768e+06 2.99012e+02 5.54641e+01 Constr. rmsd 2.97398e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 39067999 vol min/aver 0.349! load imb.: force 16.5% pme mesh/force 1.089 Step Time 39068000 78136.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61925e+03 2.43118e+04 1.79459e+04 1.57161e+02 3.35432e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55105e+04 -3.02386e+03 -2.57108e+05 6.12628e+02 -1.43621e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56049e+04 -8.80157e+04 1.39773e+06 2.97629e+02 2.54135e+01 Constr. rmsd 2.99125e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39068999 vol min/aver 0.340! load imb.: force 10.7% pme mesh/force 1.099 Step Time 39069000 78138.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56995e+03 2.45297e+04 1.79018e+04 1.74724e+02 3.44470e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57479e+04 -2.62713e+03 -2.58034e+05 6.35843e+02 -1.43657e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53146e+04 -8.83425e+04 1.39794e+06 2.96075e+02 -4.38113e+01 Constr. rmsd 3.18537e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 39069999 vol min/aver 0.332! load imb.: force 10.8% pme mesh/force 1.106 Step Time 39070000 78140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60411e+03 2.44319e+04 1.80421e+04 1.46874e+02 3.41482e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59437e+04 -2.19465e+03 -2.58943e+05 6.01327e+02 -1.43953e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54384e+04 -8.85143e+04 1.39808e+06 2.96738e+02 2.18294e+02 Constr. rmsd 3.06254e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39070999 vol min/aver 0.336! load imb.: force 12.5% pme mesh/force 1.081 Step Time 39071000 78142.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54521e+03 2.41624e+04 1.80285e+04 2.19016e+02 3.46772e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58345e+04 -2.17973e+03 -2.58729e+05 6.56101e+02 -1.43995e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54156e+04 -8.85798e+04 1.39803e+06 2.96616e+02 3.68032e+02 Constr. rmsd 2.97068e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39071999 vol min/aver 0.345! load imb.: force 8.2% pme mesh/force 1.096 Step Time 39072000 78144.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58404e+03 2.45693e+04 1.79275e+04 1.80116e+02 3.60194e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62592e+04 -2.53648e+03 -2.58923e+05 5.70576e+02 -1.43766e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57389e+04 -8.80273e+04 1.39802e+06 2.98347e+02 5.72337e+01 Constr. rmsd 3.02687e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39072999 vol min/aver 0.327! load imb.: force 8.6% pme mesh/force 1.049 Step Time 39073000 78146.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65888e+03 2.46894e+04 1.80041e+04 1.89148e+02 3.42049e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60503e+04 -2.28920e+03 -2.58890e+05 6.92539e+02 -1.43474e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55623e+04 -8.79118e+04 1.39807e+06 2.97402e+02 -1.67271e+02 Constr. rmsd 3.13885e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39073999 vol min/aver 0.340! load imb.: force 8.6% pme mesh/force 1.099 Step Time 39074000 78148.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51981e+03 2.45877e+04 1.81239e+04 2.06258e+02 3.55474e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60497e+04 -2.97785e+03 -2.58243e+05 5.88168e+02 -1.43591e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51422e+04 -8.84488e+04 1.39810e+06 2.95152e+02 -2.77287e+02 Constr. rmsd 2.92322e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39074999 vol min/aver 0.346! load imb.: force 10.5% pme mesh/force 1.047 Step Time 39075000 78150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62738e+03 2.40997e+04 1.79223e+04 1.84752e+02 3.39028e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58669e+04 -2.21414e+03 -2.59210e+05 6.21535e+02 -1.44712e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51362e+04 -8.95755e+04 1.39807e+06 2.95120e+02 -5.40931e+02 Constr. rmsd 2.89790e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39075999 vol min/aver 0.344! load imb.: force 11.2% pme mesh/force 1.093 Step Time 39076000 78152.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56566e+03 2.42980e+04 1.78369e+04 1.87216e+02 3.48459e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58375e+04 -2.52354e+03 -2.58730e+05 6.10452e+02 -1.44433e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46942e+04 -8.97392e+04 1.39820e+06 2.92755e+02 -3.10513e+02 Constr. rmsd 2.94867e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 39076999 vol min/aver 0.337! load imb.: force 11.1% pme mesh/force 1.087 Step Time 39077000 78154.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49418e+03 2.40206e+04 1.77859e+04 1.64960e+02 3.49345e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61637e+04 -2.17207e+03 -2.59600e+05 6.45763e+02 -1.45004e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53368e+04 -8.96672e+04 1.39826e+06 2.96194e+02 7.40428e+01 Constr. rmsd 3.04236e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39077999 vol min/aver 0.345! load imb.: force 8.9% pme mesh/force 1.109 Step Time 39078000 78156.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56103e+03 2.42802e+04 1.79732e+04 1.42489e+02 3.44926e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59255e+04 -2.61031e+03 -2.58895e+05 6.16871e+02 -1.44557e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46946e+04 -8.98624e+04 1.39830e+06 2.92757e+02 -1.99460e+02 Constr. rmsd 3.12291e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39078999 vol min/aver 0.353! load imb.: force 10.7% pme mesh/force 1.084 Step Time 39079000 78158.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48538e+03 2.37942e+04 1.79529e+04 2.22840e+02 3.46771e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62581e+04 -2.12389e+03 -2.59372e+05 5.99466e+02 -1.44715e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57628e+04 -8.89524e+04 1.39836e+06 2.98474e+02 -1.07574e+02 Constr. rmsd 3.09814e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39079999 vol min/aver 0.356! load imb.: force 7.3% pme mesh/force 1.093 Step Time 39080000 78160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39225e+03 2.46007e+04 1.79029e+04 2.37564e+02 3.45946e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59865e+04 -2.04868e+03 -2.59373e+05 6.11217e+02 -1.44231e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55719e+04 -8.86588e+04 1.39841e+06 2.97453e+02 3.53385e+02 Constr. rmsd 2.91691e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39080999 vol min/aver 0.346! load imb.: force 10.9% pme mesh/force 1.055 Step Time 39081000 78162.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62272e+03 2.40759e+04 1.79312e+04 1.68517e+02 3.42567e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60662e+04 -2.56132e+03 -2.59112e+05 6.27189e+02 -1.44756e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49480e+04 -8.98078e+04 1.39837e+06 2.94113e+02 -3.94217e+02 Constr. rmsd 2.92730e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 39081999 vol min/aver 0.331! load imb.: force 11.2% pme mesh/force 1.078 Step Time 39082000 78164.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.73488e+03 2.44506e+04 1.81029e+04 1.70663e+02 3.47609e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59824e+04 -2.69240e+03 -2.58716e+05 5.73806e+02 -1.43917e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55921e+04 -8.83252e+04 1.39856e+06 2.97561e+02 -1.08867e+02 Constr. rmsd 2.96962e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 39082999 vol min/aver 0.326! load imb.: force 10.4% pme mesh/force 1.094 Step Time 39083000 78166.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46073e+03 2.43155e+04 1.81018e+04 1.71876e+02 3.44843e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58387e+04 -1.93234e+03 -2.59058e+05 6.17133e+02 -1.44037e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55859e+04 -8.84508e+04 1.39853e+06 2.97528e+02 1.74582e+02 Constr. rmsd 3.08289e-06 DD step 39083999 vol min/aver 0.329 load imb.: force 10.6% pme mesh/force 1.077 Step Time 39084000 78168.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58869e+03 2.44458e+04 1.79429e+04 1.85175e+02 3.40802e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58346e+04 -2.64555e+03 -2.57931e+05 6.09904e+02 -1.43561e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54977e+04 -8.80635e+04 1.39850e+06 2.97055e+02 -4.08017e+02 Constr. rmsd 2.93844e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39084999 vol min/aver 0.335! load imb.: force 11.7% pme mesh/force 1.068 Step Time 39085000 78170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48655e+03 2.43341e+04 1.79853e+04 1.86170e+02 3.37375e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59604e+04 -2.62469e+03 -2.58344e+05 6.02199e+02 -1.44040e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56315e+04 -8.84087e+04 1.39865e+06 2.97772e+02 1.85052e+02 Constr. rmsd 2.98375e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39085999 vol min/aver 0.328! load imb.: force 11.0% pme mesh/force 1.092 Step Time 39086000 78172.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61507e+03 2.45929e+04 1.80486e+04 1.57739e+02 3.36719e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61174e+04 -1.78123e+03 -2.59240e+05 6.22159e+02 -1.43500e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56413e+04 -8.78588e+04 1.39854e+06 2.97824e+02 -1.89351e+02 Constr. rmsd 3.05687e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39086999 vol min/aver 0.342! load imb.: force 13.2% pme mesh/force 1.091 Step Time 39087000 78174.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45942e+03 2.39503e+04 1.80119e+04 1.76778e+02 3.47618e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60895e+04 -2.31475e+03 -2.59185e+05 6.01230e+02 -1.44735e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50648e+04 -8.96700e+04 1.39858e+06 2.94739e+02 2.57133e+02 Constr. rmsd 2.96452e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39087999 vol min/aver 0.341! load imb.: force 10.2% pme mesh/force 1.106 Step Time 39088000 78176.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56266e+03 2.47279e+04 1.79766e+04 1.85601e+02 3.45072e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58999e+04 -1.60933e+03 -2.59642e+05 5.83331e+02 -1.43865e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59394e+04 -8.79255e+04 1.39885e+06 2.99420e+02 3.80604e+02 Constr. rmsd 3.01549e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39088999 vol min/aver 0.337! load imb.: force 14.1% pme mesh/force 1.036 Step Time 39089000 78178.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36617e+03 2.42041e+04 1.80409e+04 2.06989e+02 3.52760e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61046e+04 -2.57598e+03 -2.59339e+05 5.99916e+02 -1.44864e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53481e+04 -8.95162e+04 1.39876e+06 2.96255e+02 -1.86454e+02 Constr. rmsd 2.96542e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39089999 vol min/aver 0.341! load imb.: force 10.1% pme mesh/force 1.100 Step Time 39090000 78180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42065e+03 2.41558e+04 1.79512e+04 2.28773e+02 3.54253e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61759e+04 -2.18656e+03 -2.59503e+05 6.33675e+02 -1.44581e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50621e+04 -8.95190e+04 1.39876e+06 2.94724e+02 6.80179e+02 Constr. rmsd 2.96341e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39090999 vol min/aver 0.334! load imb.: force 10.0% pme mesh/force 1.085 Step Time 39091000 78182.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45461e+03 2.42852e+04 1.79960e+04 1.48943e+02 3.42011e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58941e+04 -2.27925e+03 -2.59400e+05 6.31399e+02 -1.44849e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58372e+04 -8.90114e+04 1.39893e+06 2.98873e+02 9.35700e+01 Constr. rmsd 2.93736e-06 DD step 39091999 vol min/aver 0.337 load imb.: force 10.9% pme mesh/force 1.095 Step Time 39092000 78184.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57627e+03 2.43150e+04 1.79055e+04 1.96296e+02 3.44497e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61139e+04 -1.89680e+03 -2.59901e+05 5.97182e+02 -1.44649e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53370e+04 -8.93121e+04 1.39892e+06 2.96196e+02 3.40660e+00 Constr. rmsd 2.86228e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39092999 vol min/aver 0.331! load imb.: force 8.9% pme mesh/force 1.099 Step Time 39093000 78186.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38478e+03 2.44849e+04 1.79319e+04 1.74436e+02 3.54561e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60968e+04 -2.30780e+03 -2.59376e+05 6.16954e+02 -1.44448e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50063e+04 -8.94418e+04 1.39893e+06 2.94425e+02 2.26997e+02 Constr. rmsd 2.98681e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39093999 vol min/aver 0.321! load imb.: force 15.9% pme mesh/force 1.074 Step Time 39094000 78188.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56266e+03 2.44859e+04 1.80103e+04 1.97493e+02 3.35441e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57470e+04 -2.29951e+03 -2.59079e+05 5.75987e+02 -1.44445e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51974e+04 -8.92475e+04 1.39892e+06 2.95448e+02 -1.84090e+02 Constr. rmsd 3.01786e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39094999 vol min/aver 0.324! load imb.: force 11.6% pme mesh/force 1.109 Step Time 39095000 78190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48502e+03 2.43673e+04 1.82401e+04 1.93681e+02 3.39270e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57486e+04 -2.66858e+03 -2.58396e+05 6.37599e+02 -1.44000e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54330e+04 -8.85666e+04 1.39898e+06 2.96709e+02 1.88861e+02 Constr. rmsd 2.98954e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39095999 vol min/aver 0.346! load imb.: force 21.2% pme mesh/force 1.055 Step Time 39096000 78192.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63678e+03 2.43427e+04 1.80598e+04 1.99123e+02 3.41798e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56117e+04 -2.51108e+03 -2.58739e+05 6.33067e+02 -1.44349e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52081e+04 -8.91414e+04 1.39905e+06 2.95505e+02 -1.26264e+02 Constr. rmsd 3.00744e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39096999 vol min/aver 0.338! load imb.: force 9.2% pme mesh/force 1.094 Step Time 39097000 78194.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41107e+03 2.38578e+04 1.80131e+04 1.71012e+02 3.53530e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58182e+04 -2.25446e+03 -2.58861e+05 5.81829e+02 -1.44727e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50039e+04 -8.97235e+04 1.39889e+06 2.94413e+02 1.29130e+01 Constr. rmsd 2.96866e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39097999 vol min/aver 0.326! load imb.: force 12.0% pme mesh/force 1.073 Step Time 39098000 78196.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37874e+03 2.45465e+04 1.78882e+04 2.10207e+02 3.40436e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57194e+04 -1.72684e+03 -2.59631e+05 6.26256e+02 -1.44584e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51191e+04 -8.94652e+04 1.39912e+06 2.95029e+02 4.25236e+02 Constr. rmsd 2.94138e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39098999 vol min/aver 0.340! load imb.: force 12.2% pme mesh/force 1.053 Step Time 39099000 78198.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28782e+03 2.40361e+04 1.80101e+04 1.75574e+02 3.45295e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57269e+04 -1.95312e+03 -2.59290e+05 6.14790e+02 -1.44939e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48884e+04 -9.00509e+04 1.39898e+06 2.93794e+02 -1.76571e+02 Constr. rmsd 3.05591e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39099999 vol min/aver 0.349! load imb.: force 11.1% pme mesh/force 1.113 Step Time 39100000 78200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54781e+03 2.42041e+04 1.82293e+04 1.97154e+02 3.59021e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57820e+04 -2.55863e+03 -2.58914e+05 6.17694e+02 -1.44304e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53219e+04 -8.89824e+04 1.39904e+06 2.96115e+02 2.21398e+02 Constr. rmsd 2.90356e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39100999 vol min/aver 0.342! load imb.: force 11.6% pme mesh/force 1.071 Step Time 39101000 78202.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26177e+03 2.43492e+04 1.80456e+04 1.43398e+02 3.47258e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59933e+04 -2.64461e+03 -2.58935e+05 6.17711e+02 -1.44696e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54367e+04 -8.92597e+04 1.39913e+06 2.96729e+02 5.95391e+02 Constr. rmsd 2.97304e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39101999 vol min/aver 0.340! load imb.: force 10.2% pme mesh/force 1.109 Step Time 39102000 78204.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51403e+03 2.44689e+04 1.80517e+04 2.06722e+02 3.35721e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59472e+04 -2.30328e+03 -2.58418e+05 6.20925e+02 -1.43554e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51917e+04 -8.83628e+04 1.39898e+06 2.95418e+02 9.43672e+01 Constr. rmsd 3.07210e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39102999 vol min/aver 0.335! load imb.: force 12.3% pme mesh/force 1.108 Step Time 39103000 78206.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41506e+03 2.43571e+04 1.79850e+04 1.81358e+02 3.43426e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61931e+04 -2.38669e+03 -2.58920e+05 6.22593e+02 -1.44118e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55344e+04 -8.85833e+04 1.39899e+06 2.97252e+02 -5.26221e+02 Constr. rmsd 3.14032e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39103999 vol min/aver 0.311! load imb.: force 12.4% pme mesh/force 1.109 Step Time 39104000 78208.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38279e+03 2.43238e+04 1.80337e+04 1.84668e+02 3.46924e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62106e+04 -2.66797e+03 -2.58210e+05 5.92884e+02 -1.43680e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54598e+04 -8.82207e+04 1.39903e+06 2.96853e+02 -2.95333e+02 Constr. rmsd 2.97340e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39104999 vol min/aver 0.336! load imb.: force 8.8% pme mesh/force 1.078 Step Time 39105000 78210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41216e+03 2.46581e+04 1.78759e+04 1.70487e+02 3.37996e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59347e+04 -1.73584e+03 -2.59600e+05 6.38677e+02 -1.44266e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54129e+04 -8.88530e+04 1.39923e+06 2.96602e+02 1.61543e+02 Constr. rmsd 3.10204e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39105999 vol min/aver 0.342! load imb.: force 11.3% pme mesh/force 1.087 Step Time 39106000 78212.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33669e+03 2.43012e+04 1.80168e+04 1.42272e+02 3.37731e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62357e+04 -2.53952e+03 -2.59187e+05 6.26866e+02 -1.44689e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48274e+04 -8.98619e+04 1.39925e+06 2.93468e+02 4.36745e+02 Constr. rmsd 2.89169e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39106999 vol min/aver 0.348! load imb.: force 10.7% pme mesh/force 1.086 Step Time 39107000 78214.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52180e+03 2.39562e+04 1.80816e+04 2.13046e+02 3.39542e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62626e+04 -2.56703e+03 -2.59152e+05 6.83819e+02 -1.44604e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51712e+04 -8.94328e+04 1.39935e+06 2.95308e+02 7.28517e+01 Constr. rmsd 2.99079e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39107999 vol min/aver 0.345! load imb.: force 11.3% pme mesh/force 1.063 Step Time 39108000 78216.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32828e+03 2.41616e+04 1.79556e+04 1.89434e+02 3.56062e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60850e+04 -2.33061e+03 -2.59009e+05 6.22219e+02 -1.44437e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52223e+04 -8.92148e+04 1.39943e+06 2.95582e+02 5.26332e+02 Constr. rmsd 3.19270e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39108999 vol min/aver 0.327! load imb.: force 9.3% pme mesh/force 1.100 Step Time 39109000 78218.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26743e+03 2.41162e+04 1.78985e+04 2.05343e+02 3.49430e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60013e+04 -1.96758e+03 -2.59874e+05 6.10231e+02 -1.45249e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53285e+04 -8.99200e+04 1.39954e+06 2.96150e+02 4.95167e+02 Constr. rmsd 2.98118e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39109999 vol min/aver 0.328! load imb.: force 10.8% pme mesh/force 1.088 Step Time 39110000 78220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57525e+03 2.43245e+04 1.79496e+04 1.55058e+02 3.46562e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60695e+04 -2.91406e+03 -2.58632e+05 5.95398e+02 -1.44411e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49375e+04 -8.94732e+04 1.39946e+06 2.94057e+02 8.64041e+01 Constr. rmsd 3.03334e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39110999 vol min/aver 0.336! load imb.: force 9.3% pme mesh/force 1.074 Step Time 39111000 78222.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62128e+03 2.43549e+04 1.80096e+04 1.85933e+02 3.55427e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58678e+04 -2.39550e+03 -2.58401e+05 6.45455e+02 -1.43557e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53419e+04 -8.82149e+04 1.39946e+06 2.96222e+02 4.61568e+02 Constr. rmsd 3.12244e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39111999 vol min/aver 0.333! load imb.: force 10.2% pme mesh/force 1.105 Step Time 39112000 78224.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62658e+03 2.40384e+04 1.79344e+04 1.88730e+02 3.44334e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62773e+04 -1.93033e+03 -2.59381e+05 6.28149e+02 -1.44174e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54563e+04 -8.87181e+04 1.39957e+06 2.96834e+02 -1.05455e+02 Constr. rmsd 3.12042e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39112999 vol min/aver 0.325! load imb.: force 9.5% pme mesh/force 1.080 Step Time 39113000 78226.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33774e+03 2.41786e+04 1.79180e+04 1.51310e+02 3.54508e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62024e+04 -2.35560e+03 -2.58767e+05 6.55611e+02 -1.44134e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43314e+04 -8.98027e+04 1.39959e+06 2.90813e+02 5.89088e+02 Constr. rmsd 2.99384e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39113999 vol min/aver 0.321! load imb.: force 10.6% pme mesh/force 1.061 Step Time 39114000 78228.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44305e+03 2.41145e+04 1.81232e+04 1.82600e+02 3.59709e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62348e+04 -1.99561e+03 -2.59411e+05 6.04908e+02 -1.44107e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56151e+04 -8.84917e+04 1.39964e+06 2.97684e+02 4.84571e+02 Constr. rmsd 2.98271e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39114999 vol min/aver 0.329! load imb.: force 8.5% pme mesh/force 1.081 Step Time 39115000 78230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50521e+03 2.48876e+04 1.81269e+04 1.56851e+02 3.40661e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58901e+04 -2.79774e+03 -2.58231e+05 6.25460e+02 -1.43430e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57797e+04 -8.76507e+04 1.39969e+06 2.98565e+02 -2.68104e+02 Constr. rmsd 3.05996e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39115999 vol min/aver 0.337! load imb.: force 9.4% pme mesh/force 1.078 Step Time 39116000 78232.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51632e+03 2.41649e+04 1.78662e+04 1.67992e+02 3.53004e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61640e+04 -3.11127e+03 -2.58401e+05 5.86973e+02 -1.44516e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50383e+04 -8.94779e+04 1.39975e+06 2.94596e+02 -4.57961e+02 Constr. rmsd 2.92383e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39116999 vol min/aver 0.333! load imb.: force 10.8% pme mesh/force 1.044 Step Time 39117000 78234.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34124e+03 2.42131e+04 1.77806e+04 1.91585e+02 3.34163e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61822e+04 -2.37886e+03 -2.59195e+05 6.07559e+02 -1.44916e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52249e+04 -8.96910e+04 1.39974e+06 2.95595e+02 -1.49161e+02 Constr. rmsd 3.08501e-06 DD load balancing is limited by minimum cell size in dimension X Y DD step 39117999 vol min/aver 0.294! load imb.: force 21.6% pme mesh/force 1.001 Step Time 39118000 78236.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65074e+03 2.46359e+04 1.81214e+04 1.78960e+02 3.40432e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58121e+04 -1.82025e+03 -2.59885e+05 6.20937e+02 -1.44281e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51702e+04 -8.91104e+04 1.39985e+06 2.95303e+02 -3.18656e+01 Constr. rmsd 2.95056e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39118999 vol min/aver 0.329! load imb.: force 11.0% pme mesh/force 1.073 Step Time 39119000 78238.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29048e+03 2.47400e+04 1.79560e+04 2.21598e+02 3.49090e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59663e+04 -2.53100e+03 -2.59366e+05 6.32545e+02 -1.44599e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52926e+04 -8.93068e+04 1.39971e+06 2.95958e+02 -1.61819e+02 Constr. rmsd 2.97548e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39119999 vol min/aver 0.340! load imb.: force 9.2% pme mesh/force 1.070 Step Time 39120000 78240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41290e+03 2.40617e+04 1.79024e+04 1.60142e+02 3.45776e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60047e+04 -2.02126e+03 -2.59424e+05 6.17371e+02 -1.44828e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53713e+04 -8.94572e+04 1.39979e+06 2.96379e+02 1.76393e+02 Constr. rmsd 2.93017e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39120999 vol min/aver 0.337! load imb.: force 10.5% pme mesh/force 1.067 Step Time 39121000 78242.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47554e+03 2.40932e+04 1.77953e+04 1.92022e+02 3.35263e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58438e+04 -2.11086e+03 -2.59631e+05 6.12391e+02 -1.45377e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46001e+04 -9.07774e+04 1.39994e+06 2.92251e+02 -5.62772e+01 Constr. rmsd 3.08782e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39121999 vol min/aver 0.324! load imb.: force 10.5% pme mesh/force 1.053 Step Time 39122000 78244.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45919e+03 2.42334e+04 1.77951e+04 1.66273e+02 3.33664e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59485e+04 -2.16201e+03 -2.59489e+05 5.79083e+02 -1.45133e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43666e+04 -9.07664e+04 1.39985e+06 2.91001e+02 1.70122e+02 Constr. rmsd 3.00129e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39122999 vol min/aver 0.327! load imb.: force 11.5% pme mesh/force 1.086 Step Time 39123000 78246.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49622e+03 2.44410e+04 1.79570e+04 1.84955e+02 3.45599e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56685e+04 -1.66499e+03 -2.59467e+05 6.00828e+02 -1.44328e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48330e+04 -8.94947e+04 1.39989e+06 2.93498e+02 1.39933e+02 Constr. rmsd 2.86656e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39123999 vol min/aver 0.344! load imb.: force 12.7% pme mesh/force 1.097 Step Time 39124000 78248.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59426e+03 2.44245e+04 1.80483e+04 2.03219e+02 3.38547e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60034e+04 -1.67282e+03 -2.59512e+05 6.33809e+02 -1.43892e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50415e+04 -8.88506e+04 1.39993e+06 2.94614e+02 -5.37510e+02 Constr. rmsd 3.05920e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39124999 vol min/aver 0.353! load imb.: force 10.6% pme mesh/force 1.122 Step Time 39125000 78250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21861e+03 2.39622e+04 1.79968e+04 2.09205e+02 3.56571e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61497e+04 -2.21587e+03 -2.59462e+05 5.79248e+02 -1.44996e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51449e+04 -8.98516e+04 1.39995e+06 2.95167e+02 6.59212e+02 Constr. rmsd 3.12231e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39125999 vol min/aver 0.353! load imb.: force 9.3% pme mesh/force 1.074 Step Time 39126000 78252.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46771e+03 2.41497e+04 1.78769e+04 1.68652e+02 3.48051e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62622e+04 -2.13074e+03 -2.59929e+05 6.22648e+02 -1.45032e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54008e+04 -8.96311e+04 1.40008e+06 2.96537e+02 4.55291e+02 Constr. rmsd 2.95920e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39126999 vol min/aver 0.341! load imb.: force 10.0% pme mesh/force 1.066 Step Time 39127000 78254.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55947e+03 2.45532e+04 1.77788e+04 2.05735e+02 3.43319e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61425e+04 -2.13630e+03 -2.58904e+05 5.94812e+02 -1.43773e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56653e+04 -8.81076e+04 1.40019e+06 2.97953e+02 4.11357e+02 Constr. rmsd 2.99332e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39127999 vol min/aver 0.349! load imb.: force 11.6% pme mesh/force 1.098 Step Time 39128000 78256.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48686e+03 2.42776e+04 1.77858e+04 2.11752e+02 3.39874e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60883e+04 -2.63331e+03 -2.58511e+05 5.80611e+02 -1.44315e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54981e+04 -8.88168e+04 1.40013e+06 2.97058e+02 -3.78134e+02 Constr. rmsd 3.04016e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39128999 vol min/aver 0.345! load imb.: force 9.6% pme mesh/force 1.081 Step Time 39129000 78258.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54533e+03 2.44600e+04 1.78380e+04 1.61765e+02 3.43036e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60711e+04 -2.49574e+03 -2.58295e+05 5.99609e+02 -1.43685e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58079e+04 -8.78770e+04 1.40010e+06 2.98716e+02 -2.51230e+01 Constr. rmsd 3.20684e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39129999 vol min/aver 0.324! load imb.: force 9.7% pme mesh/force 1.082 Step Time 39130000 78260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72735e+03 2.48615e+04 1.79839e+04 1.97567e+02 3.31993e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57110e+04 -2.69437e+03 -2.57953e+05 5.85463e+02 -1.43261e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58624e+04 -8.73982e+04 1.40018e+06 2.99008e+02 -6.61501e+02 Constr. rmsd 3.14434e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39130999 vol min/aver 0.334! load imb.: force 10.8% pme mesh/force 1.076 Step Time 39131000 78262.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63945e+03 2.44649e+04 1.79395e+04 2.17041e+02 3.49737e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61377e+04 -3.12883e+03 -2.58248e+05 6.20034e+02 -1.43860e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55913e+04 -8.82691e+04 1.40029e+06 2.97557e+02 -2.76969e+02 Constr. rmsd 2.83685e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39131999 vol min/aver 0.355! load imb.: force 10.1% pme mesh/force 1.099 Step Time 39132000 78264.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56965e+03 2.41037e+04 1.77562e+04 1.70128e+02 3.46278e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63573e+04 -1.92038e+03 -2.59705e+05 6.53164e+02 -1.44553e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53841e+04 -8.91685e+04 1.40042e+06 2.96447e+02 3.40973e+02 Constr. rmsd 2.93209e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39132999 vol min/aver 0.345! load imb.: force 10.4% pme mesh/force 1.106 Step Time 39133000 78266.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45236e+03 2.42271e+04 1.80063e+04 1.91940e+02 3.53829e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63003e+04 -3.06181e+03 -2.58090e+05 6.35702e+02 -1.43800e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53424e+04 -8.84574e+04 1.40052e+06 2.96224e+02 1.79657e+02 Constr. rmsd 2.87160e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39133999 vol min/aver 0.338! load imb.: force 9.2% pme mesh/force 1.072 Step Time 39134000 78268.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32943e+03 2.46707e+04 1.78496e+04 2.21219e+02 3.36269e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60195e+04 -2.23379e+03 -2.59199e+05 5.84936e+02 -1.44395e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48845e+04 -8.95101e+04 1.40053e+06 2.93773e+02 -8.75283e+01 Constr. rmsd 3.03050e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39134999 vol min/aver 0.336! load imb.: force 9.8% pme mesh/force 1.117 Step Time 39135000 78270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26453e+03 2.47442e+04 1.77648e+04 1.83367e+02 3.50387e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63162e+04 -2.36686e+03 -2.58623e+05 6.09480e+02 -1.43604e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45735e+04 -8.90304e+04 1.40047e+06 2.92109e+02 2.21315e+02 Constr. rmsd 3.01790e-06 DD step 39135999 vol min/aver 0.341 load imb.: force 9.5% pme mesh/force 1.060 Step Time 39136000 78272.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43728e+03 2.42872e+04 1.79198e+04 1.90234e+02 3.44467e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60034e+04 -2.07869e+03 -2.58683e+05 5.82631e+02 -1.43896e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59042e+04 -8.79918e+04 1.40028e+06 2.99231e+02 -2.39869e+01 Constr. rmsd 3.22141e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39136999 vol min/aver 0.342! load imb.: force 9.0% pme mesh/force 1.140 Step Time 39137000 78274.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.74572e+03 2.45747e+04 1.78934e+04 1.67312e+02 3.34215e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58897e+04 -2.38970e+03 -2.58355e+05 6.34610e+02 -1.43498e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60014e+04 -8.74962e+04 1.40032e+06 2.99751e+02 2.77711e+01 Constr. rmsd 2.98239e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39137999 vol min/aver 0.331! load imb.: force 11.2% pme mesh/force 1.102 Step Time 39138000 78276.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61615e+03 2.45779e+04 1.78937e+04 1.97014e+02 3.48376e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60493e+04 -2.09008e+03 -2.58819e+05 6.01020e+02 -1.43490e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58034e+04 -8.76869e+04 1.40035e+06 2.98692e+02 2.95583e+02 Constr. rmsd 2.97639e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39138999 vol min/aver 0.333! load imb.: force 11.3% pme mesh/force 1.063 Step Time 39139000 78278.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37105e+03 2.43110e+04 1.79722e+04 1.63560e+02 3.43098e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59153e+04 -2.17543e+03 -2.58767e+05 6.25010e+02 -1.44154e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64084e+04 -8.77452e+04 1.40045e+06 3.01930e+02 -2.29542e+01 Constr. rmsd 3.12891e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39139999 vol min/aver 0.341! load imb.: force 10.9% pme mesh/force 1.111 Step Time 39140000 78280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62048e+03 2.45893e+04 1.79672e+04 1.70916e+02 3.44109e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59221e+04 -2.71650e+03 -2.57730e+05 6.27027e+02 -1.43108e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64019e+04 -8.67064e+04 1.40039e+06 3.01896e+02 -4.33194e+01 Constr. rmsd 3.16829e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39140999 vol min/aver 0.333! load imb.: force 9.8% pme mesh/force 1.065 Step Time 39141000 78282.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61312e+03 2.43920e+04 1.78611e+04 1.52073e+02 3.32072e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62240e+04 -2.45219e+03 -2.58154e+05 6.25750e+02 -1.43417e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56574e+04 -8.77598e+04 1.40032e+06 2.97910e+02 -1.08193e+02 Constr. rmsd 2.93688e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39141999 vol min/aver 0.351! load imb.: force 10.6% pme mesh/force 1.057 Step Time 39142000 78284.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56197e+03 2.43148e+04 1.79135e+04 1.46911e+02 3.49712e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59323e+04 -1.93628e+03 -2.58641e+05 6.69415e+02 -1.43541e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54187e+04 -8.81227e+04 1.40055e+06 2.96633e+02 6.25129e+02 Constr. rmsd 3.09767e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39142999 vol min/aver 0.337! load imb.: force 12.4% pme mesh/force 1.088 Step Time 39143000 78286.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42721e+03 2.41738e+04 1.79120e+04 1.55597e+02 3.47270e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64454e+04 -2.66015e+03 -2.59067e+05 6.47114e+02 -1.44494e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54110e+04 -8.90826e+04 1.40047e+06 2.96591e+02 -2.54784e+02 Constr. rmsd 2.94712e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39143999 vol min/aver 0.349! load imb.: force 8.8% pme mesh/force 1.093 Step Time 39144000 78288.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56640e+03 2.42541e+04 1.78432e+04 1.63659e+02 3.38545e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62455e+04 -2.36656e+03 -2.59039e+05 5.73318e+02 -1.44374e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53059e+04 -8.90680e+04 1.40050e+06 2.96029e+02 -4.11582e+02 Constr. rmsd 3.19849e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39144999 vol min/aver 0.331! load imb.: force 8.0% pme mesh/force 1.110 Step Time 39145000 78290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54715e+03 2.39901e+04 1.78437e+04 1.82905e+02 3.38902e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63072e+04 -1.68027e+03 -2.60041e+05 5.79313e+02 -1.44882e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50752e+04 -8.98071e+04 1.40077e+06 2.94794e+02 6.00919e+01 Constr. rmsd 3.00808e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39145999 vol min/aver 0.333! load imb.: force 11.0% pme mesh/force 1.078 Step Time 39146000 78292.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51607e+03 2.42584e+04 1.78216e+04 1.85746e+02 3.47810e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64219e+04 -2.69836e+03 -2.59291e+05 5.76628e+02 -1.44731e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58917e+04 -8.88392e+04 1.40080e+06 2.99164e+02 -9.00797e+02 Constr. rmsd 3.07906e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39146999 vol min/aver 0.342! load imb.: force 11.8% pme mesh/force 1.069 Step Time 39147000 78294.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61194e+03 2.42780e+04 1.79221e+04 1.76603e+02 3.48481e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62935e+04 -1.78285e+03 -2.59518e+05 5.84010e+02 -1.43950e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54335e+04 -8.85160e+04 1.40088e+06 2.96712e+02 1.25398e+01 Constr. rmsd 3.07972e-06 DD step 39147999 vol min/aver 0.338 load imb.: force 9.4% pme mesh/force 1.048 Step Time 39148000 78296.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59340e+03 2.40997e+04 1.78332e+04 1.88576e+02 3.39127e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60950e+04 -2.58221e+03 -2.58935e+05 6.12121e+02 -1.44704e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55353e+04 -8.91687e+04 1.40086e+06 2.97257e+02 -2.88202e+02 Constr. rmsd 2.88340e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39148999 vol min/aver 0.359! load imb.: force 13.4% pme mesh/force 1.057 Step Time 39149000 78298.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64295e+03 2.47015e+04 1.79460e+04 1.81367e+02 3.32070e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63355e+04 -2.07463e+03 -2.59156e+05 6.19301e+02 -1.43483e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51853e+04 -8.82979e+04 1.40088e+06 2.95384e+02 3.03205e+02 Constr. rmsd 3.11719e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39149999 vol min/aver 0.354! load imb.: force 13.0% pme mesh/force 1.042 Step Time 39150000 78300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61003e+03 2.47500e+04 1.80134e+04 1.87008e+02 3.45034e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62782e+04 -2.40345e+03 -2.58168e+05 6.34676e+02 -1.42648e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52979e+04 -8.73497e+04 1.40087e+06 2.95986e+02 -3.86127e+02 Constr. rmsd 2.94473e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39150999 vol min/aver 0.320! load imb.: force 9.3% pme mesh/force 1.072 Step Time 39151000 78302.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43253e+03 2.42834e+04 1.79700e+04 2.08328e+02 3.52369e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63175e+04 -2.99206e+03 -2.58384e+05 6.04202e+02 -1.44036e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56895e+04 -8.83466e+04 1.40083e+06 2.98082e+02 -4.92369e+02 Constr. rmsd 3.14541e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39151999 vol min/aver 0.319! load imb.: force 13.1% pme mesh/force 1.085 Step Time 39152000 78304.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55504e+03 2.47746e+04 1.78997e+04 2.05724e+02 3.35570e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58476e+04 -1.97550e+03 -2.59055e+05 6.18249e+02 -1.43774e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55661e+04 -8.82076e+04 1.40085e+06 2.97422e+02 -2.40002e+02 Constr. rmsd 2.96216e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39152999 vol min/aver 0.334! load imb.: force 10.2% pme mesh/force 1.110 Step Time 39153000 78306.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59465e+03 2.42658e+04 1.78140e+04 1.90768e+02 3.34945e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59416e+04 -2.79541e+03 -2.58991e+05 6.50995e+02 -1.44979e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54746e+04 -8.95046e+04 1.40104e+06 2.96932e+02 -2.54310e+02 Constr. rmsd 3.05541e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39153999 vol min/aver 0.332! load imb.: force 9.2% pme mesh/force 1.089 Step Time 39154000 78308.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42799e+03 2.43576e+04 1.76980e+04 2.17331e+02 3.50113e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60232e+04 -2.21520e+03 -2.59672e+05 5.92738e+02 -1.45069e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47374e+04 -9.03316e+04 1.40111e+06 2.92986e+02 3.32523e+02 Constr. rmsd 2.98099e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39154999 vol min/aver 0.355! load imb.: force 11.5% pme mesh/force 1.107 Step Time 39155000 78310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42056e+03 2.40166e+04 1.79773e+04 1.96708e+02 3.38122e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58928e+04 -2.31084e+03 -2.59730e+05 5.91841e+02 -1.45564e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.39628e+04 -9.16010e+04 1.40123e+06 2.88840e+02 1.76985e+02 Constr. rmsd 2.84438e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39155999 vol min/aver 0.340! load imb.: force 11.6% pme mesh/force 1.054 Step Time 39156000 78312.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44643e+03 2.39105e+04 1.80987e+04 1.77987e+02 3.51297e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60704e+04 -2.37438e+03 -2.59171e+05 5.72075e+02 -1.44757e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50636e+04 -8.96929e+04 1.40114e+06 2.94732e+02 6.36089e+01 Constr. rmsd 3.05502e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39156999 vol min/aver 0.334! load imb.: force 8.1% pme mesh/force 1.121 Step Time 39157000 78314.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57193e+03 2.39194e+04 1.78015e+04 1.71622e+02 3.54478e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61078e+04 -1.54773e+03 -2.59717e+05 5.69387e+02 -1.44578e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47529e+04 -8.98253e+04 1.40117e+06 2.93069e+02 2.03206e+02 Constr. rmsd 2.81798e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39157999 vol min/aver 0.343! load imb.: force 11.0% pme mesh/force 1.082 Step Time 39158000 78316.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.74005e+03 2.42986e+04 1.79204e+04 2.22170e+02 3.40476e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58149e+04 -2.38035e+03 -2.58429e+05 6.04186e+02 -1.43804e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54998e+04 -8.83040e+04 1.40117e+06 2.97067e+02 -3.09205e+02 Constr. rmsd 3.15736e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39158999 vol min/aver 0.343! load imb.: force 10.0% pme mesh/force 1.095 Step Time 39159000 78318.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36164e+03 2.43014e+04 1.79512e+04 1.95345e+02 3.43822e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57760e+04 -2.30998e+03 -2.58993e+05 6.39948e+02 -1.44639e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51776e+04 -8.94616e+04 1.40129e+06 2.95342e+02 3.42696e+02 Constr. rmsd 2.87177e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39159999 vol min/aver 0.329! load imb.: force 9.9% pme mesh/force 1.069 Step Time 39160000 78320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37707e+03 2.45494e+04 1.82506e+04 2.01662e+02 3.52292e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60223e+04 -2.10684e+03 -2.59240e+05 5.92122e+02 -1.43831e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50690e+04 -8.87616e+04 1.40147e+06 2.94761e+02 1.27551e+02 Constr. rmsd 3.05761e-06 DD step 39160999 vol min/aver 0.343 load imb.: force 12.4% pme mesh/force 1.061 Step Time 39161000 78322.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49131e+03 2.45312e+04 1.79048e+04 1.71992e+02 3.37660e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59616e+04 -2.65644e+03 -2.58754e+05 6.10669e+02 -1.44363e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55811e+04 -8.87817e+04 1.40157e+06 2.97502e+02 2.91482e+00 Constr. rmsd 3.05944e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39161999 vol min/aver 0.345! load imb.: force 9.6% pme mesh/force 1.084 Step Time 39162000 78324.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52703e+03 2.44502e+04 1.80372e+04 1.79883e+02 3.46084e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59252e+04 -3.31461e+03 -2.58113e+05 6.32315e+02 -1.44215e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46370e+04 -8.95781e+04 1.40157e+06 2.92449e+02 -1.36605e+02 Constr. rmsd 3.01444e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39162999 vol min/aver 0.340! load imb.: force 9.5% pme mesh/force 1.075 Step Time 39163000 78326.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40983e+03 2.47281e+04 1.78706e+04 2.01778e+02 3.45665e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58363e+04 -2.41412e+03 -2.58815e+05 5.88456e+02 -1.44138e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47764e+04 -8.93614e+04 1.40151e+06 2.93195e+02 1.73801e+02 Constr. rmsd 3.01667e-06 DD step 39163999 vol min/aver 0.332 load imb.: force 9.3% pme mesh/force 1.066 Step Time 39164000 78328.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63267e+03 2.42319e+04 1.80393e+04 1.48153e+02 3.42469e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57554e+04 -2.01250e+03 -2.59044e+05 5.77622e+02 -1.44247e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54483e+04 -8.87984e+04 1.40143e+06 2.96791e+02 -4.54440e+02 Constr. rmsd 2.93217e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39164999 vol min/aver 0.337! load imb.: force 11.1% pme mesh/force 1.107 Step Time 39165000 78330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52562e+03 2.37661e+04 1.79638e+04 2.00356e+02 3.49666e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59016e+04 -2.58839e+03 -2.58360e+05 6.15675e+02 -1.44478e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48656e+04 -8.96128e+04 1.40147e+06 2.93672e+02 5.23769e+01 Constr. rmsd 3.02466e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39165999 vol min/aver 0.329! load imb.: force 11.4% pme mesh/force 1.082 Step Time 39166000 78332.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55922e+03 2.43918e+04 1.80192e+04 1.83868e+02 3.51470e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55485e+04 -2.62720e+03 -2.58415e+05 6.43228e+02 -1.44182e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58362e+04 -8.83454e+04 1.40162e+06 2.98868e+02 -1.00587e+02 Constr. rmsd 3.01367e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39166999 vol min/aver 0.338! load imb.: force 12.8% pme mesh/force 1.099 Step Time 39167000 78334.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27444e+03 2.43275e+04 1.80014e+04 1.95086e+02 3.51196e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57565e+04 -2.19995e+03 -2.58834e+05 6.05417e+02 -1.44362e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60028e+04 -8.83590e+04 1.40157e+06 2.99759e+02 3.63005e+02 Constr. rmsd 3.05765e-06 DD step 39167999 vol min/aver 0.338 load imb.: force 9.9% pme mesh/force 1.060 Step Time 39168000 78336.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62027e+03 2.43606e+04 1.81596e+04 2.06857e+02 3.46563e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55759e+04 -2.79422e+03 -2.58490e+05 6.22867e+02 -1.44273e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55231e+04 -8.87496e+04 1.40167e+06 2.97192e+02 -3.54184e+02 Constr. rmsd 3.03468e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39168999 vol min/aver 0.338! load imb.: force 12.8% pme mesh/force 1.104 Step Time 39169000 78338.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53805e+03 2.44938e+04 1.78112e+04 2.08787e+02 3.44946e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57766e+04 -2.55600e+03 -2.58990e+05 6.05793e+02 -1.44662e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57497e+04 -8.89127e+04 1.40178e+06 2.98404e+02 2.14600e+02 Constr. rmsd 2.96750e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39169999 vol min/aver 0.338! load imb.: force 10.3% pme mesh/force 1.077 Step Time 39170000 78340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64114e+03 2.43766e+04 1.79146e+04 1.60066e+02 3.54488e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58919e+04 -2.20854e+03 -2.58779e+05 6.12548e+02 -1.43845e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54752e+04 -8.83703e+04 1.40185e+06 2.96935e+02 2.87531e+02 Constr. rmsd 3.16004e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39170999 vol min/aver 0.343! load imb.: force 10.9% pme mesh/force 1.057 Step Time 39171000 78342.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44034e+03 2.41518e+04 1.81780e+04 1.69966e+02 3.58040e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57621e+04 -2.45354e+03 -2.58655e+05 6.20032e+02 -1.44206e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61403e+04 -8.80659e+04 1.40199e+06 3.00495e+02 2.58422e+02 Constr. rmsd 3.04822e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39171999 vol min/aver 0.323! load imb.: force 21.5% pme mesh/force 0.989 Step Time 39172000 78344.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62049e+03 2.41589e+04 1.81302e+04 2.14357e+02 3.56976e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58468e+04 -2.38965e+03 -2.58471e+05 6.63642e+02 -1.43657e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60039e+04 -8.76528e+04 1.40196e+06 2.99765e+02 4.28819e+02 Constr. rmsd 3.30209e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39172999 vol min/aver 0.355! load imb.: force 10.8% pme mesh/force 1.081 Step Time 39173000 78346.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69259e+03 2.43315e+04 1.79656e+04 1.59673e+02 3.44759e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60439e+04 -2.85813e+03 -2.58408e+05 6.19657e+02 -1.44006e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53865e+04 -8.86193e+04 1.40194e+06 2.96460e+02 -5.95480e+02 Constr. rmsd 2.99238e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39173999 vol min/aver 0.352! load imb.: force 10.7% pme mesh/force 1.081 Step Time 39174000 78348.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65598e+03 2.47774e+04 1.78064e+04 1.98696e+02 3.34144e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54748e+04 -1.56922e+03 -2.59552e+05 5.82039e+02 -1.44284e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57823e+04 -8.85018e+04 1.40194e+06 2.98579e+02 -3.43042e+01 Constr. rmsd 3.03604e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39174999 vol min/aver 0.357! load imb.: force 10.3% pme mesh/force 1.047 Step Time 39175000 78350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45224e+03 2.41791e+04 1.80326e+04 1.90933e+02 3.50056e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59328e+04 -1.75543e+03 -2.60183e+05 6.15087e+02 -1.45035e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56786e+04 -8.93564e+04 1.40204e+06 2.98024e+02 3.46352e+02 Constr. rmsd 2.88783e-06 DD step 39175999 vol min/aver 0.354 load imb.: force 12.5% pme mesh/force 1.091 Step Time 39176000 78352.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39950e+03 2.46232e+04 1.80432e+04 1.86314e+02 3.42571e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60234e+04 -3.08097e+03 -2.58357e+05 5.97524e+02 -1.44139e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47038e+04 -8.94356e+04 1.40206e+06 2.92806e+02 8.13165e+01 Constr. rmsd 2.84911e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39176999 vol min/aver 0.368! load imb.: force 12.3% pme mesh/force 1.084 Step Time 39177000 78354.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39373e+03 2.45519e+04 1.79979e+04 2.12577e+02 3.50140e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58714e+04 -2.27058e+03 -2.59444e+05 6.40569e+02 -1.44545e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52561e+04 -8.92888e+04 1.40221e+06 2.95762e+02 -2.40421e+02 Constr. rmsd 2.97226e-06 DD step 39177999 vol min/aver 0.355 load imb.: force 11.7% pme mesh/force 1.050 Step Time 39178000 78356.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63116e+03 2.41792e+04 1.80728e+04 1.54223e+02 3.49707e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60206e+04 -2.97441e+03 -2.58692e+05 6.00276e+02 -1.44511e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50337e+04 -8.94777e+04 1.40220e+06 2.94572e+02 -4.06089e+02 Constr. rmsd 3.01274e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39178999 vol min/aver 0.348! load imb.: force 9.3% pme mesh/force 1.105 Step Time 39179000 78358.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44043e+03 2.41721e+04 1.79504e+04 1.79630e+02 3.50917e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58507e+04 -2.40820e+03 -2.58697e+05 6.10693e+02 -1.44392e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46894e+04 -8.97025e+04 1.40206e+06 2.92729e+02 -4.99347e+02 Constr. rmsd 2.89175e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39179999 vol min/aver 0.343! load imb.: force 10.5% pme mesh/force 1.068 Step Time 39180000 78360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28864e+03 2.45938e+04 1.78606e+04 1.69699e+02 3.37767e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55236e+04 -2.51579e+03 -2.58039e+05 5.96671e+02 -1.44144e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52082e+04 -8.89354e+04 1.40207e+06 2.95506e+02 -1.39359e+02 Constr. rmsd 3.02767e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39180999 vol min/aver 0.331! load imb.: force 10.8% pme mesh/force 1.061 Step Time 39181000 78362.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48393e+03 2.43263e+04 1.80186e+04 2.24700e+02 3.44911e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57516e+04 -2.09554e+03 -2.59021e+05 5.95750e+02 -1.44266e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49976e+04 -8.92689e+04 1.40218e+06 2.94379e+02 -2.58750e+02 Constr. rmsd 3.08362e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39181999 vol min/aver 0.310! load imb.: force 13.2% pme mesh/force 1.079 Step Time 39182000 78364.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45852e+03 2.44129e+04 1.82364e+04 1.79503e+02 3.47787e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57692e+04 -2.07131e+03 -2.58173e+05 5.96324e+02 -1.43113e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50739e+04 -8.80393e+04 1.40223e+06 2.94787e+02 -9.97911e+01 Constr. rmsd 3.03003e-06 DD step 39182999 vol min/aver 0.338 load imb.: force 9.1% pme mesh/force 1.069 Step Time 39183000 78366.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41175e+03 2.45759e+04 1.82014e+04 1.66532e+02 3.56386e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57899e+04 -3.15906e+03 -2.57027e+05 6.01239e+02 -1.42876e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60233e+04 -8.68523e+04 1.40215e+06 2.99869e+02 -8.70579e+01 Constr. rmsd 3.05352e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39183999 vol min/aver 0.332! load imb.: force 9.9% pme mesh/force 1.069 Step Time 39184000 78368.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45044e+03 2.42641e+04 1.81522e+04 1.75570e+02 3.42878e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57256e+04 -2.21494e+03 -2.58221e+05 5.98639e+02 -1.43641e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.65167e+04 -8.71238e+04 1.40213e+06 3.02510e+02 1.38053e+02 Constr. rmsd 3.11050e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39184999 vol min/aver 0.331! load imb.: force 10.3% pme mesh/force 1.095 Step Time 39185000 78370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53080e+03 2.39377e+04 1.81390e+04 1.59857e+02 3.41176e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55258e+04 -2.18374e+03 -2.58201e+05 5.70316e+02 -1.44110e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45396e+04 -8.95701e+04 1.40214e+06 2.91927e+02 -1.38243e+02 Constr. rmsd 2.90071e-06 DD step 39185999 vol min/aver 0.339 load imb.: force 10.0% pme mesh/force 1.070 Step Time 39186000 78372.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51960e+03 2.42138e+04 1.80342e+04 1.64930e+02 3.34949e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55374e+04 -2.02181e+03 -2.59029e+05 5.99511e+02 -1.44632e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53038e+04 -8.93285e+04 1.40231e+06 2.96018e+02 -1.51231e+02 Constr. rmsd 2.98816e-06 DD step 39186999 vol min/aver 0.340 load imb.: force 11.7% pme mesh/force 1.105 Step Time 39187000 78374.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51786e+03 2.45982e+04 1.78570e+04 2.20252e+02 3.37563e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58477e+04 -2.52406e+03 -2.57611e+05 6.17082e+02 -1.43102e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57921e+04 -8.73094e+04 1.40228e+06 2.98631e+02 -3.70372e+01 Constr. rmsd 2.95706e-06 DD step 39187999 vol min/aver 0.319 load imb.: force 10.9% pme mesh/force 1.069 Step Time 39188000 78376.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55273e+03 2.49360e+04 1.78955e+04 1.89686e+02 3.31772e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57554e+04 -2.32370e+03 -2.57872e+05 5.94850e+02 -1.42953e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55430e+04 -8.74103e+04 1.40234e+06 2.97298e+02 -4.36440e+02 Constr. rmsd 2.91626e-06 DD step 39188999 vol min/aver 0.335 load imb.: force 11.2% pme mesh/force 1.060 Step Time 39189000 78378.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47847e+03 2.45327e+04 1.80115e+04 1.83565e+02 3.47324e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54867e+04 -2.26529e+03 -2.57761e+05 6.17193e+02 -1.43243e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61882e+04 -8.70547e+04 1.40230e+06 3.00752e+02 2.03181e+02 Constr. rmsd 3.09258e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 39189999 vol min/aver 0.326! load imb.: force 12.8% pme mesh/force 1.053 Step Time 39190000 78380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50375e+03 2.47708e+04 1.78810e+04 2.00279e+02 3.51470e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56258e+04 -2.47850e+03 -2.57424e+05 6.39382e+02 -1.42767e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59496e+04 -8.68171e+04 1.40247e+06 2.99475e+02 9.31707e+01 Constr. rmsd 3.02303e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39190999 vol min/aver 0.352! load imb.: force 11.6% pme mesh/force 1.054 Step Time 39191000 78382.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51511e+03 2.43672e+04 1.80194e+04 2.03090e+02 3.61440e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58715e+04 -2.24624e+03 -2.58389e+05 5.92072e+02 -1.43452e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54500e+04 -8.80022e+04 1.40246e+06 2.96800e+02 1.28332e+02 Constr. rmsd 2.88282e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 39191999 vol min/aver 0.354! load imb.: force 8.3% pme mesh/force 1.058 Step Time 39192000 78384.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51664e+03 2.44412e+04 1.78696e+04 1.92662e+02 3.42595e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56980e+04 -2.30915e+03 -2.58251e+05 6.00710e+02 -1.43815e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52924e+04 -8.85228e+04 1.40258e+06 2.95957e+02 1.48754e+02 Constr. rmsd 3.00327e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39192999 vol min/aver 0.343! load imb.: force 11.5% pme mesh/force 1.067 Step Time 39193000 78386.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44060e+03 2.45133e+04 1.80281e+04 1.78924e+02 3.46179e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60286e+04 -2.48999e+03 -2.58735e+05 6.33009e+02 -1.43940e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53690e+04 -8.85714e+04 1.40261e+06 2.96367e+02 -2.13999e+02 Constr. rmsd 2.98900e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39193999 vol min/aver 0.348! load imb.: force 9.2% pme mesh/force 1.077 Step Time 39194000 78388.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59274e+03 2.45630e+04 1.79536e+04 1.94565e+02 3.45616e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61081e+04 -1.71321e+03 -2.59275e+05 6.42219e+02 -1.43478e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56860e+04 -8.77918e+04 1.40276e+06 2.98063e+02 4.11361e+02 Constr. rmsd 3.17993e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39194999 vol min/aver 0.343! load imb.: force 10.9% pme mesh/force 1.083 Step Time 39195000 78390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43311e+03 2.44496e+04 1.80104e+04 1.50293e+02 3.48028e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60383e+04 -2.83258e+03 -2.57836e+05 5.88925e+02 -1.43518e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57980e+04 -8.77196e+04 1.40268e+06 2.98663e+02 -5.65555e+01 Constr. rmsd 3.19148e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39195999 vol min/aver 0.343! load imb.: force 13.1% pme mesh/force 1.073 Step Time 39196000 78392.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48971e+03 2.46273e+04 1.80156e+04 1.90121e+02 3.51920e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59930e+04 -2.38672e+03 -2.57896e+05 6.11742e+02 -1.42836e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59930e+04 -8.68431e+04 1.40273e+06 2.99707e+02 -4.94202e+01 Constr. rmsd 3.06962e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39196999 vol min/aver 0.337! load imb.: force 12.6% pme mesh/force 1.075 Step Time 39197000 78394.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.73349e+03 2.44094e+04 1.79386e+04 1.94425e+02 3.44845e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57788e+04 -2.01961e+03 -2.58151e+05 5.80383e+02 -1.43087e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61876e+04 -8.68995e+04 1.40284e+06 3.00748e+02 4.74995e+02 Constr. rmsd 3.13630e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39197999 vol min/aver 0.346! load imb.: force 9.0% pme mesh/force 1.066 Step Time 39198000 78396.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37999e+03 2.46080e+04 1.79041e+04 1.90379e+02 3.49610e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60439e+04 -1.32431e+03 -2.60022e+05 6.22230e+02 -1.44102e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60577e+04 -8.80441e+04 1.40293e+06 3.00053e+02 5.90159e+02 Constr. rmsd 2.99935e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39198999 vol min/aver 0.347! load imb.: force 9.8% pme mesh/force 1.070 Step Time 39199000 78398.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56532e+03 2.49469e+04 1.80251e+04 2.10049e+02 3.54234e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56384e+04 -2.45151e+03 -2.58474e+05 5.80755e+02 -1.43417e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47215e+04 -8.86951e+04 1.40307e+06 2.92901e+02 7.40495e+00 Constr. rmsd 2.80716e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39199999 vol min/aver 0.345! load imb.: force 12.1% pme mesh/force 1.097 Step Time 39200000 78400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39123e+03 2.43309e+04 1.80131e+04 2.08567e+02 3.40164e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58562e+04 -1.96258e+03 -2.59784e+05 6.15814e+02 -1.44929e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52588e+04 -8.96703e+04 1.40300e+06 2.95777e+02 1.29934e+02 Constr. rmsd 3.02262e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39200999 vol min/aver 0.360! load imb.: force 11.2% pme mesh/force 1.084 Step Time 39201000 78402.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53894e+03 2.43992e+04 1.79211e+04 1.97989e+02 3.51438e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59693e+04 -2.49090e+03 -2.59581e+05 5.97816e+02 -1.44933e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50299e+04 -8.99035e+04 1.40305e+06 2.94551e+02 1.27754e+02 Constr. rmsd 2.92673e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39201999 vol min/aver 0.364! load imb.: force 10.0% pme mesh/force 1.055 Step Time 39202000 78404.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37765e+03 2.45462e+04 1.82223e+04 1.83566e+02 3.55627e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58932e+04 -1.92452e+03 -2.59369e+05 6.04434e+02 -1.43910e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55140e+04 -8.83956e+04 1.40304e+06 2.97143e+02 2.32343e+02 Constr. rmsd 2.92892e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39202999 vol min/aver 0.367! load imb.: force 9.1% pme mesh/force 1.095 Step Time 39203000 78406.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42194e+03 2.44664e+04 1.79544e+04 1.66692e+02 3.38244e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58399e+04 -3.32568e+03 -2.57323e+05 6.42002e+02 -1.43775e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52083e+04 -8.85665e+04 1.40297e+06 2.95507e+02 -5.72120e+02 Constr. rmsd 3.06347e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39203999 vol min/aver 0.347! load imb.: force 10.2% pme mesh/force 1.114 Step Time 39204000 78408.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29727e+03 2.43065e+04 1.79200e+04 1.86545e+02 3.44096e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60137e+04 -2.63306e+03 -2.58349e+05 6.09654e+02 -1.44208e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53258e+04 -8.88819e+04 1.40301e+06 2.96135e+02 -1.46741e+02 Constr. rmsd 2.99638e-06 DD step 39204999 vol min/aver 0.353 load imb.: force 14.7% pme mesh/force 1.048 Step Time 39205000 78410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39749e+03 2.40321e+04 1.79793e+04 1.99804e+02 3.47406e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60604e+04 -2.04843e+03 -2.59588e+05 6.10162e+02 -1.44883e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48383e+04 -9.00444e+04 1.40312e+06 2.93526e+02 -9.05181e+01 Constr. rmsd 2.92902e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39205999 vol min/aver 0.373! load imb.: force 8.8% pme mesh/force 1.100 Step Time 39206000 78412.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35160e+03 2.43316e+04 1.80533e+04 1.48025e+02 3.55794e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58830e+04 -2.33630e+03 -2.59313e+05 6.36414e+02 -1.44687e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49204e+04 -8.97670e+04 1.40323e+06 2.93965e+02 -2.31595e+01 Constr. rmsd 2.94225e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39206999 vol min/aver 0.352! load imb.: force 10.9% pme mesh/force 1.055 Step Time 39207000 78414.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49323e+03 2.42115e+04 1.80273e+04 1.85365e+02 3.38106e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59795e+04 -2.42427e+03 -2.58594e+05 5.72088e+02 -1.44168e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53656e+04 -8.88028e+04 1.40333e+06 2.96349e+02 -5.00609e+02 Constr. rmsd 2.94188e-06 DD step 39207999 vol min/aver 0.360 load imb.: force 12.3% pme mesh/force 1.093 Step Time 39208000 78416.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41550e+03 2.41205e+04 1.78784e+04 1.91959e+02 3.45178e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58554e+04 -1.82171e+03 -2.59749e+05 5.90350e+02 -1.45066e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44624e+04 -9.06039e+04 1.40330e+06 2.91514e+02 -8.85721e+01 Constr. rmsd 2.91170e-06 DD step 39208999 vol min/aver 0.351 load imb.: force 9.3% pme mesh/force 1.072 Step Time 39209000 78418.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42701e+03 2.38792e+04 1.80338e+04 2.19755e+02 3.46443e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59921e+04 -1.71211e+03 -2.60095e+05 6.37729e+02 -1.45153e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47424e+04 -9.04104e+04 1.40321e+06 2.93013e+02 -6.59968e+01 Constr. rmsd 2.95074e-06 DD step 39209999 vol min/aver 0.356 load imb.: force 10.1% pme mesh/force 1.083 Step Time 39210000 78420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42547e+03 2.41635e+04 1.79796e+04 2.30376e+02 3.52256e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61985e+04 -2.14753e+03 -2.59618e+05 6.45183e+02 -1.44601e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52112e+04 -8.93895e+04 1.40314e+06 2.95522e+02 -1.22307e+02 Constr. rmsd 3.03780e-06 DD step 39210999 vol min/aver 0.346 load imb.: force 11.2% pme mesh/force 1.067 Step Time 39211000 78422.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46290e+03 2.43630e+04 1.80177e+04 2.26092e+02 3.59123e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60438e+04 -1.54362e+03 -2.59836e+05 5.90199e+02 -1.44085e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61110e+04 -8.79739e+04 1.40340e+06 3.00338e+02 3.00602e+02 Constr. rmsd 2.96854e-06 DD step 39211999 vol min/aver 0.324 load imb.: force 9.2% pme mesh/force 1.100 Step Time 39212000 78424.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60767e+03 2.41402e+04 1.79734e+04 1.53387e+02 3.50888e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61600e+04 -1.69811e+03 -2.59996e+05 5.94496e+02 -1.44557e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50042e+04 -8.95524e+04 1.40350e+06 2.94414e+02 1.66756e+02 Constr. rmsd 3.05576e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39212999 vol min/aver 0.339! load imb.: force 8.9% pme mesh/force 1.066 Step Time 39213000 78426.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40570e+03 2.41153e+04 1.78029e+04 1.90652e+02 3.51266e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62741e+04 -2.76474e+03 -2.58919e+05 6.69767e+02 -1.44713e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50577e+04 -8.96551e+04 1.40354e+06 2.94701e+02 1.91846e+02 Constr. rmsd 3.03608e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39213999 vol min/aver 0.362! load imb.: force 8.6% pme mesh/force 1.056 Step Time 39214000 78428.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45098e+03 2.40567e+04 1.79194e+04 1.46791e+02 3.44015e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59363e+04 -1.95397e+03 -2.59718e+05 6.11837e+02 -1.45110e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45025e+04 -9.06071e+04 1.40347e+06 2.91729e+02 -1.65206e+02 Constr. rmsd 2.84246e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39214999 vol min/aver 0.356! load imb.: force 8.0% pme mesh/force 1.081 Step Time 39215000 78430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38895e+03 2.42946e+04 1.80218e+04 1.61066e+02 3.48293e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59264e+04 -2.13341e+03 -2.59387e+05 5.72085e+02 -1.44673e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48288e+04 -8.98441e+04 1.40352e+06 2.93475e+02 -2.35825e+01 Constr. rmsd 2.96165e-06 DD step 39215999 vol min/aver 0.359 load imb.: force 11.4% pme mesh/force 1.097 Step Time 39216000 78432.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61997e+03 2.44656e+04 1.78917e+04 2.00620e+02 3.39742e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58476e+04 -1.79130e+03 -2.59314e+05 6.24622e+02 -1.44057e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53029e+04 -8.87544e+04 1.40348e+06 2.96013e+02 2.43239e+01 Constr. rmsd 3.14780e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39216999 vol min/aver 0.343! load imb.: force 12.0% pme mesh/force 1.119 Step Time 39217000 78434.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58864e+03 2.47458e+04 1.79978e+04 1.76411e+02 3.38538e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60100e+04 -2.38079e+03 -2.58424e+05 6.13648e+02 -1.43287e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56603e+04 -8.76265e+04 1.40356e+06 2.97926e+02 -1.43225e+02 Constr. rmsd 3.01792e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39217999 vol min/aver 0.366! load imb.: force 12.7% pme mesh/force 1.114 Step Time 39218000 78436.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56129e+03 2.47322e+04 1.79363e+04 1.59162e+02 3.47354e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58711e+04 -1.90322e+03 -2.58913e+05 5.92209e+02 -1.43490e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58633e+04 -8.76268e+04 1.40372e+06 2.99013e+02 6.08336e+02 Constr. rmsd 2.98432e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39218999 vol min/aver 0.338! load imb.: force 10.1% pme mesh/force 1.080 Step Time 39219000 78438.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60347e+03 2.47599e+04 1.78670e+04 2.18731e+02 3.36128e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57398e+04 -2.36192e+03 -2.58133e+05 5.79047e+02 -1.43366e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58036e+04 -8.75623e+04 1.40374e+06 2.98693e+02 -4.67097e+02 Constr. rmsd 3.04004e-06 DD step 39219999 vol min/aver 0.349 load imb.: force 10.1% pme mesh/force 1.100 Step Time 39220000 78440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53489e+03 2.45298e+04 1.78921e+04 2.12059e+02 3.44928e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58628e+04 -3.17372e+03 -2.57792e+05 6.16655e+02 -1.43868e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54968e+04 -8.83709e+04 1.40373e+06 2.97051e+02 9.67431e+01 Constr. rmsd 3.04883e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39220999 vol min/aver 0.338! load imb.: force 10.4% pme mesh/force 1.077 Step Time 39221000 78442.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57364e+03 2.48697e+04 1.79707e+04 1.98663e+02 3.34957e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59625e+04 -2.39044e+03 -2.58390e+05 6.38390e+02 -1.43217e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53679e+04 -8.78490e+04 1.40394e+06 2.96361e+02 2.76250e+02 Constr. rmsd 2.95355e-06 DD step 39221999 vol min/aver 0.335 load imb.: force 9.4% pme mesh/force 1.109 Step Time 39222000 78444.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49646e+03 2.42434e+04 1.80905e+04 1.85063e+02 3.43665e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62642e+04 -2.71033e+03 -2.59200e+05 6.17569e+02 -1.44577e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55709e+04 -8.90057e+04 1.40380e+06 2.97447e+02 -2.55382e+02 Constr. rmsd 3.10874e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39222999 vol min/aver 0.335! load imb.: force 9.4% pme mesh/force 1.080 Step Time 39223000 78446.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54156e+03 2.44660e+04 1.77455e+04 2.00009e+02 3.31073e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60626e+04 -2.84346e+03 -2.58881e+05 6.03364e+02 -1.44794e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52374e+04 -8.95570e+04 1.40401e+06 2.95662e+02 -4.36461e+02 Constr. rmsd 3.10977e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39223999 vol min/aver 0.340! load imb.: force 10.8% pme mesh/force 1.094 Step Time 39224000 78448.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42063e+03 2.41930e+04 1.79501e+04 2.04851e+02 3.39085e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61551e+04 -2.47583e+03 -2.59557e+05 6.20165e+02 -1.45098e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52973e+04 -8.98005e+04 1.40398e+06 2.95983e+02 -7.16711e+01 Constr. rmsd 3.05150e-06 DD step 39224999 vol min/aver 0.339 load imb.: force 9.3% pme mesh/force 1.135 Step Time 39225000 78450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57752e+03 2.43781e+04 1.78851e+04 1.95233e+02 3.41637e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61208e+04 -2.47659e+03 -2.58968e+05 5.99596e+02 -1.44272e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59878e+04 -8.82843e+04 1.40398e+06 2.99679e+02 -4.86764e+01 Constr. rmsd 3.13916e-06 DD step 39225999 vol min/aver 0.320 load imb.: force 21.6% pme mesh/force 1.033 Step Time 39226000 78452.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37273e+03 2.41368e+04 1.81155e+04 2.00712e+02 3.51724e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62358e+04 -2.47520e+03 -2.58914e+05 5.65827e+02 -1.44244e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54764e+04 -8.87678e+04 1.40388e+06 2.96941e+02 2.39121e+02 Constr. rmsd 3.02880e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39226999 vol min/aver 0.348! load imb.: force 8.7% pme mesh/force 1.125 Step Time 39227000 78454.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51288e+03 2.44120e+04 1.80732e+04 2.04016e+02 3.37133e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60088e+04 -1.99673e+03 -2.59296e+05 5.93236e+02 -1.44118e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56263e+04 -8.84912e+04 1.40399e+06 2.97744e+02 4.04617e+00 Constr. rmsd 3.04513e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39227999 vol min/aver 0.352! load imb.: force 10.3% pme mesh/force 1.084 Step Time 39228000 78456.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60338e+03 2.41554e+04 1.80169e+04 2.33180e+02 3.43593e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61338e+04 -2.70096e+03 -2.58787e+05 6.26601e+02 -1.44283e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58735e+04 -8.84092e+04 1.40403e+06 2.99067e+02 -1.77916e+02 Constr. rmsd 3.00852e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39228999 vol min/aver 0.361! load imb.: force 8.0% pme mesh/force 1.116 Step Time 39229000 78458.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47260e+03 2.46646e+04 1.79339e+04 1.50847e+02 3.40649e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60261e+04 -2.50207e+03 -2.58434e+05 6.25894e+02 -1.43656e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53929e+04 -8.82631e+04 1.40412e+06 2.96495e+02 -5.10468e+01 Constr. rmsd 2.99482e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39229999 vol min/aver 0.374! load imb.: force 11.8% pme mesh/force 1.075 Step Time 39230000 78460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42453e+03 2.48547e+04 1.79768e+04 2.05053e+02 3.39305e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60313e+04 -2.21495e+03 -2.58391e+05 6.21038e+02 -1.43099e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58146e+04 -8.72848e+04 1.40403e+06 2.98752e+02 -2.85237e+01 Constr. rmsd 3.06809e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39230999 vol min/aver 0.346! load imb.: force 10.8% pme mesh/force 1.136 Step Time 39231000 78462.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59302e+03 2.44168e+04 1.78516e+04 1.78915e+02 3.34766e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58933e+04 -2.26168e+03 -2.58601e+05 6.18779e+02 -1.43963e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58614e+04 -8.81016e+04 1.40420e+06 2.99003e+02 -3.86298e+02 Constr. rmsd 3.00796e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39231999 vol min/aver 0.352! load imb.: force 12.5% pme mesh/force 1.046 Step Time 39232000 78464.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58545e+03 2.42585e+04 1.78358e+04 2.05496e+02 3.47970e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57827e+04 -2.39912e+03 -2.58446e+05 6.39685e+02 -1.44058e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57457e+04 -8.83124e+04 1.40419e+06 2.98383e+02 -1.41586e+02 Constr. rmsd 3.06129e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39232999 vol min/aver 0.346! load imb.: force 8.5% pme mesh/force 1.093 Step Time 39233000 78466.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45875e+03 2.42063e+04 1.79086e+04 2.10979e+02 3.47735e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60006e+04 -2.02310e+03 -2.59059e+05 6.36811e+02 -1.44183e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57409e+04 -8.84422e+04 1.40425e+06 2.98357e+02 -1.70901e+02 Constr. rmsd 3.12742e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39233999 vol min/aver 0.349! load imb.: force 11.1% pme mesh/force 1.053 Step Time 39234000 78468.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41216e+03 2.42350e+04 1.78855e+04 1.78344e+02 3.49961e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59446e+04 -2.41567e+03 -2.59480e+05 6.10342e+02 -1.45130e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55627e+04 -8.95670e+04 1.40430e+06 2.97404e+02 1.50215e+02 Constr. rmsd 2.98261e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39234999 vol min/aver 0.349! load imb.: force 9.2% pme mesh/force 1.086 Step Time 39235000 78470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53768e+03 2.47417e+04 1.80853e+04 2.02861e+02 3.49194e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58512e+04 -2.33481e+03 -2.58848e+05 6.42389e+02 -1.43629e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61959e+04 -8.74335e+04 1.40428e+06 3.00793e+02 2.88679e+02 Constr. rmsd 2.92383e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39235999 vol min/aver 0.362! load imb.: force 10.3% pme mesh/force 1.081 Step Time 39236000 78472.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52558e+03 2.44098e+04 1.79879e+04 1.81666e+02 3.46110e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58486e+04 -2.11820e+03 -2.58990e+05 6.33167e+02 -1.44060e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44922e+04 -8.95678e+04 1.40449e+06 2.91674e+02 2.06037e+02 Constr. rmsd 2.90581e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39236999 vol min/aver 0.346! load imb.: force 8.5% pme mesh/force 1.093 Step Time 39237000 78474.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41242e+03 2.41883e+04 1.78872e+04 1.89607e+02 3.53180e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57929e+04 -3.14635e+03 -2.58733e+05 6.13835e+02 -1.45263e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58702e+04 -8.93932e+04 1.40431e+06 2.99050e+02 -3.34592e+02 Constr. rmsd 2.99416e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39237999 vol min/aver 0.350! load imb.: force 7.5% pme mesh/force 1.101 Step Time 39238000 78476.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48705e+03 2.41692e+04 1.79111e+04 1.54522e+02 3.48778e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58019e+04 -3.17862e+03 -2.58485e+05 5.70494e+02 -1.45082e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54163e+04 -8.96653e+04 1.40430e+06 2.96620e+02 -2.32893e+02 Constr. rmsd 2.85137e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39238999 vol min/aver 0.327! load imb.: force 12.4% pme mesh/force 1.114 Step Time 39239000 78478.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45121e+03 2.43472e+04 1.78839e+04 1.77374e+02 3.46291e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59889e+04 -2.30261e+03 -2.59768e+05 6.15044e+02 -1.45144e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52901e+04 -8.98542e+04 1.40452e+06 2.95944e+02 1.06502e+02 Constr. rmsd 2.92718e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39239999 vol min/aver 0.364! load imb.: force 10.5% pme mesh/force 1.052 Step Time 39240000 78480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61835e+03 2.47372e+04 1.78299e+04 1.96757e+02 3.37692e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57824e+04 -2.30279e+03 -2.58179e+05 6.22007e+02 -1.43318e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46683e+04 -8.86497e+04 1.40462e+06 2.92616e+02 -1.56671e+02 Constr. rmsd 2.99909e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39240999 vol min/aver 0.335! load imb.: force 13.5% pme mesh/force 1.085 Step Time 39241000 78482.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56168e+03 2.41650e+04 1.77903e+04 1.79199e+02 3.45117e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59028e+04 -3.25047e+03 -2.58075e+05 6.15193e+02 -1.44660e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52016e+04 -8.94589e+04 1.40454e+06 2.95471e+02 -8.82691e+02 Constr. rmsd 3.10771e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39241999 vol min/aver 0.343! load imb.: force 11.8% pme mesh/force 1.091 Step Time 39242000 78484.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60316e+03 2.44748e+04 1.78526e+04 1.87812e+02 3.50166e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60236e+04 -2.47845e+03 -2.58985e+05 6.35906e+02 -1.44184e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56421e+04 -8.85419e+04 1.40466e+06 2.97828e+02 -1.79336e+02 Constr. rmsd 3.08087e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39242999 vol min/aver 0.335! load imb.: force 12.2% pme mesh/force 1.041 Step Time 39243000 78486.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55397e+03 2.46895e+04 1.77912e+04 2.00393e+02 3.42547e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57542e+04 -2.58282e+03 -2.58648e+05 6.29204e+02 -1.44187e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55871e+04 -8.85996e+04 1.40473e+06 2.97534e+02 -3.30130e+01 Constr. rmsd 2.98696e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39243999 vol min/aver 0.344! load imb.: force 10.9% pme mesh/force 1.050 Step Time 39244000 78488.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47014e+03 2.43218e+04 1.77556e+04 2.04438e+02 3.42409e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56909e+04 -2.93026e+03 -2.58550e+05 6.46535e+02 -1.44967e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61940e+04 -8.87729e+04 1.40481e+06 3.00782e+02 -1.58385e+01 Constr. rmsd 3.13195e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39244999 vol min/aver 0.369! load imb.: force 11.0% pme mesh/force 1.118 Step Time 39245000 78490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37273e+03 2.48354e+04 1.77536e+04 1.46098e+02 3.52879e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57546e+04 -2.48796e+03 -2.58692e+05 5.95641e+02 -1.44193e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57991e+04 -8.83942e+04 1.40476e+06 2.98669e+02 8.09065e+01 Constr. rmsd 3.08658e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39245999 vol min/aver 0.352! load imb.: force 10.3% pme mesh/force 1.125 Step Time 39246000 78492.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48090e+03 2.44353e+04 1.77386e+04 2.05034e+02 3.41164e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56247e+04 -2.98536e+03 -2.57755e+05 6.36183e+02 -1.44208e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49583e+04 -8.92495e+04 1.40457e+06 2.94169e+02 -4.95719e+02 Constr. rmsd 3.08484e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39246999 vol min/aver 0.345! load imb.: force 10.9% pme mesh/force 1.117 Step Time 39247000 78494.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60162e+03 2.41104e+04 1.77693e+04 1.79535e+02 3.44000e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56549e+04 -2.84787e+03 -2.58613e+05 5.86074e+02 -1.45119e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47140e+04 -9.04051e+04 1.40471e+06 2.92861e+02 -4.44420e+02 Constr. rmsd 3.06529e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39247999 vol min/aver 0.346! load imb.: force 9.9% pme mesh/force 1.096 Step Time 39248000 78496.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31886e+03 2.41612e+04 1.78826e+04 2.30989e+02 3.53121e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58282e+04 -2.15816e+03 -2.58729e+05 5.78416e+02 -1.44355e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53786e+04 -8.89768e+04 1.40486e+06 2.96418e+02 3.70738e+02 Constr. rmsd 2.94092e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39248999 vol min/aver 0.347! load imb.: force 11.3% pme mesh/force 1.083 Step Time 39249000 78498.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36513e+03 2.43293e+04 1.78044e+04 1.77552e+02 3.37930e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61711e+04 -2.74264e+03 -2.58570e+05 6.45039e+02 -1.44441e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47517e+04 -8.96896e+04 1.40496e+06 2.93063e+02 -2.85327e+02 Constr. rmsd 3.02664e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39249999 vol min/aver 0.351! load imb.: force 8.0% pme mesh/force 1.098 Step Time 39250000 78500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37795e+03 2.43408e+04 1.78678e+04 1.88622e+02 3.35439e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59068e+04 -2.84153e+03 -2.58495e+05 5.98376e+02 -1.44702e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62409e+04 -8.84611e+04 1.40492e+06 3.01034e+02 -4.43987e+02 Constr. rmsd 3.02192e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39250999 vol min/aver 0.352! load imb.: force 11.3% pme mesh/force 1.055 Step Time 39251000 78502.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38307e+03 2.39926e+04 1.78591e+04 1.65243e+02 3.41236e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60282e+04 -2.77055e+03 -2.58645e+05 5.82547e+02 -1.44992e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54726e+04 -8.95197e+04 1.40489e+06 2.96921e+02 -1.44074e+02 Constr. rmsd 3.03377e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39251999 vol min/aver 0.344! load imb.: force 10.4% pme mesh/force 1.078 Step Time 39252000 78504.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40813e+03 2.40520e+04 1.78204e+04 1.85133e+02 3.40615e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59808e+04 -1.75145e+03 -2.59909e+05 6.11363e+02 -1.45196e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48929e+04 -9.03035e+04 1.40490e+06 2.93818e+02 -2.55255e+02 Constr. rmsd 2.92324e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39252999 vol min/aver 0.358! load imb.: force 10.1% pme mesh/force 1.077 Step Time 39253000 78506.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48053e+03 2.40303e+04 1.78900e+04 1.71823e+02 3.46286e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60273e+04 -2.06477e+03 -2.59871e+05 5.99696e+02 -1.45274e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46837e+04 -9.05898e+04 1.40499e+06 2.92699e+02 -2.71154e+02 Constr. rmsd 2.99053e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39253999 vol min/aver 0.344! load imb.: force 8.8% pme mesh/force 1.089 Step Time 39254000 78508.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41485e+03 2.40776e+04 1.79887e+04 1.71252e+02 3.56105e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61592e+04 -2.24228e+03 -2.59499e+05 6.01714e+02 -1.44767e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49551e+04 -8.98119e+04 1.40507e+06 2.94151e+02 2.22615e+02 Constr. rmsd 2.97151e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39254999 vol min/aver 0.356! load imb.: force 12.6% pme mesh/force 1.101 Step Time 39255000 78510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37319e+03 2.43295e+04 1.78130e+04 1.50949e+02 3.49374e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60554e+04 -2.17212e+03 -2.59660e+05 6.09741e+02 -1.45007e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53132e+04 -8.96935e+04 1.40506e+06 2.96068e+02 3.83253e+02 Constr. rmsd 2.99213e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39255999 vol min/aver 0.352! load imb.: force 9.5% pme mesh/force 1.107 Step Time 39256000 78512.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46964e+03 2.42031e+04 1.76890e+04 2.05454e+02 3.37892e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59673e+04 -2.01594e+03 -2.59005e+05 6.39205e+02 -1.44468e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47488e+04 -8.97192e+04 1.40505e+06 2.93047e+02 -4.11512e+02 Constr. rmsd 3.01308e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39256999 vol min/aver 0.337! load imb.: force 11.2% pme mesh/force 1.047 Step Time 39257000 78514.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59919e+03 2.45568e+04 1.80807e+04 1.67766e+02 3.41656e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60222e+04 -2.34857e+03 -2.58238e+05 6.61071e+02 -1.43082e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58134e+04 -8.72690e+04 1.40515e+06 2.98745e+02 -3.90501e+02 Constr. rmsd 3.07945e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39257999 vol min/aver 0.355! load imb.: force 10.8% pme mesh/force 1.062 Step Time 39258000 78516.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68883e+03 2.46202e+04 1.78829e+04 2.02016e+02 3.52386e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60064e+04 -2.76365e+03 -2.57550e+05 6.03674e+02 -1.42785e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53025e+04 -8.74829e+04 1.40528e+06 2.96011e+02 3.51836e+02 Constr. rmsd 2.89616e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39258999 vol min/aver 0.337! load imb.: force 12.3% pme mesh/force 1.046 Step Time 39259000 78518.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47861e+03 2.41629e+04 1.78641e+04 1.99905e+02 3.51740e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60387e+04 -2.30367e+03 -2.59019e+05 6.08520e+02 -1.44453e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46064e+04 -8.98462e+04 1.40526e+06 2.92285e+02 -5.08727e+01 Constr. rmsd 3.00140e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39259999 vol min/aver 0.348! load imb.: force 11.8% pme mesh/force 1.060 Step Time 39260000 78520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46292e+03 2.44337e+04 1.78567e+04 2.03810e+02 3.47198e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59615e+04 -2.62548e+03 -2.58979e+05 5.95850e+02 -1.44618e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54057e+04 -8.92121e+04 1.40536e+06 2.96563e+02 -2.10145e+02 Constr. rmsd 3.01393e-06 DD step 39260999 vol min/aver 0.353 load imb.: force 15.4% pme mesh/force 1.116 Step Time 39261000 78522.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62982e+03 2.41606e+04 1.80903e+04 2.00098e+02 3.48276e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58847e+04 -2.44245e+03 -2.59142e+05 6.32985e+02 -1.44503e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55061e+04 -8.89972e+04 1.40534e+06 2.97100e+02 -1.46300e+02 Constr. rmsd 3.00478e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39261999 vol min/aver 0.359! load imb.: force 10.1% pme mesh/force 1.076 Step Time 39262000 78524.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51649e+03 2.41900e+04 1.79998e+04 1.85111e+02 3.47059e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58402e+04 -2.57795e+03 -2.59064e+05 6.31252e+02 -1.44808e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58184e+04 -8.89896e+04 1.40535e+06 2.98772e+02 -1.98126e+02 Constr. rmsd 3.12588e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39262999 vol min/aver 0.363! load imb.: force 12.0% pme mesh/force 1.084 Step Time 39263000 78526.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55276e+03 2.43913e+04 1.78971e+04 1.41870e+02 3.38064e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59282e+04 -2.30212e+03 -2.58908e+05 6.24516e+02 -1.44294e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56696e+04 -8.86240e+04 1.40550e+06 2.97976e+02 -1.79345e+02 Constr. rmsd 3.08693e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39263999 vol min/aver 0.341! load imb.: force 9.4% pme mesh/force 1.067 Step Time 39264000 78528.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68947e+03 2.43956e+04 1.78523e+04 1.60885e+02 3.45433e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62255e+04 -2.78134e+03 -2.58586e+05 6.07349e+02 -1.43982e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55354e+04 -8.84465e+04 1.40548e+06 2.97258e+02 -4.11883e+02 Constr. rmsd 2.96941e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39264999 vol min/aver 0.342! load imb.: force 13.0% pme mesh/force 1.046 Step Time 39265000 78530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54137e+03 2.41412e+04 1.79309e+04 2.11995e+02 3.44054e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62244e+04 -2.44033e+03 -2.59318e+05 6.02580e+02 -1.44666e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51168e+04 -8.95487e+04 1.40562e+06 2.95017e+02 1.46710e+02 Constr. rmsd 2.95382e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39265999 vol min/aver 0.368! load imb.: force 10.5% pme mesh/force 1.084 Step Time 39266000 78532.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38109e+03 2.42600e+04 1.79265e+04 1.76163e+02 3.54124e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63497e+04 -2.54537e+03 -2.59884e+05 5.84659e+02 -1.45210e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44884e+04 -9.07211e+04 1.40570e+06 2.91654e+02 2.35044e+02 Constr. rmsd 2.96661e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39266999 vol min/aver 0.351! load imb.: force 10.6% pme mesh/force 1.049 Step Time 39267000 78534.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47602e+03 2.39210e+04 1.80738e+04 1.65625e+02 3.56315e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62808e+04 -2.10143e+03 -2.59690e+05 6.44302e+02 -1.44667e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49835e+04 -8.96831e+04 1.40572e+06 2.94303e+02 7.04887e+02 Constr. rmsd 3.00443e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39267999 vol min/aver 0.348! load imb.: force 14.9% pme mesh/force 1.063 Step Time 39268000 78536.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41117e+03 2.39762e+04 1.78653e+04 1.78573e+02 3.44199e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63684e+04 -2.20781e+03 -2.59894e+05 6.24699e+02 -1.45235e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56054e+04 -8.96296e+04 1.40583e+06 2.97632e+02 2.78045e+02 Constr. rmsd 2.97632e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39268999 vol min/aver 0.364! load imb.: force 15.3% pme mesh/force 1.047 Step Time 39269000 78538.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21916e+03 2.45397e+04 1.77830e+04 1.66192e+02 3.43922e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61078e+04 -2.04116e+03 -2.59716e+05 5.92609e+02 -1.44910e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60187e+04 -8.88913e+04 1.40568e+06 2.99844e+02 3.80388e+02 Constr. rmsd 3.09697e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39269999 vol min/aver 0.350! load imb.: force 10.6% pme mesh/force 1.089 Step Time 39270000 78540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37856e+03 2.40346e+04 1.78622e+04 1.92172e+02 3.37089e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61064e+04 -2.87078e+03 -2.58660e+05 5.95324e+02 -1.44990e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54694e+04 -8.95210e+04 1.40559e+06 2.96904e+02 -3.57174e+02 Constr. rmsd 2.91170e-06 DD step 39270999 vol min/aver 0.344 load imb.: force 13.0% pme mesh/force 1.097 Step Time 39271000 78542.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62710e+03 2.39943e+04 1.79498e+04 2.01378e+02 3.41299e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61403e+04 -2.96710e+03 -2.58451e+05 5.99724e+02 -1.44493e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54974e+04 -8.89951e+04 1.40556e+06 2.97054e+02 -3.74289e+02 Constr. rmsd 3.03581e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39271999 vol min/aver 0.349! load imb.: force 13.8% pme mesh/force 1.042 Step Time 39272000 78544.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30565e+03 2.40840e+04 1.80353e+04 1.80394e+02 3.36747e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61876e+04 -2.50350e+03 -2.59527e+05 5.85881e+02 -1.45284e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54041e+04 -8.98802e+04 1.40573e+06 2.96555e+02 9.34710e+01 Constr. rmsd 2.96630e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39272999 vol min/aver 0.343! load imb.: force 12.9% pme mesh/force 1.082 Step Time 39273000 78546.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49480e+03 2.43473e+04 1.79054e+04 1.85362e+02 3.46226e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60846e+04 -2.96973e+03 -2.58353e+05 6.08467e+02 -1.44235e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52665e+04 -8.89681e+04 1.40574e+06 2.95818e+02 -2.73315e+02 Constr. rmsd 3.09412e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39273999 vol min/aver 0.353! load imb.: force 9.9% pme mesh/force 1.089 Step Time 39274000 78548.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56202e+03 2.42714e+04 1.82253e+04 1.82623e+02 3.48744e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62813e+04 -2.90426e+03 -2.58458e+05 6.05532e+02 -1.43747e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55795e+04 -8.81675e+04 1.40575e+06 2.97493e+02 -2.85811e+02 Constr. rmsd 2.96663e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39274999 vol min/aver 0.343! load imb.: force 10.0% pme mesh/force 1.073 Step Time 39275000 78550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54503e+03 2.40911e+04 1.78188e+04 1.77978e+02 3.40610e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62509e+04 -2.37806e+03 -2.59038e+05 6.15345e+02 -1.44511e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55334e+04 -8.89777e+04 1.40580e+06 2.97247e+02 -9.55813e+01 Constr. rmsd 3.09510e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39275999 vol min/aver 0.342! load imb.: force 10.6% pme mesh/force 1.037 Step Time 39276000 78552.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21605e+03 2.45177e+04 1.78338e+04 2.06985e+02 3.50172e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60895e+04 -2.27990e+03 -2.59050e+05 6.20812e+02 -1.44343e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53581e+04 -8.89853e+04 1.40590e+06 2.96309e+02 3.58330e+02 Constr. rmsd 3.04890e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39276999 vol min/aver 0.353! load imb.: force 9.1% pme mesh/force 1.058 Step Time 39277000 78554.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48074e+03 2.41592e+04 1.78594e+04 2.48519e+02 3.48164e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60833e+04 -3.23942e+03 -2.58217e+05 6.52764e+02 -1.44491e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60945e+04 -8.83968e+04 1.40587e+06 3.00250e+02 -3.03687e+02 Constr. rmsd 3.01642e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39277999 vol min/aver 0.337! load imb.: force 10.4% pme mesh/force 1.042 Step Time 39278000 78556.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49589e+03 2.43257e+04 1.78908e+04 2.02299e+02 3.47239e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59602e+04 -2.18537e+03 -2.59633e+05 6.34424e+02 -1.44836e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51018e+04 -8.97345e+04 1.40599e+06 2.94936e+02 -1.55202e+02 Constr. rmsd 2.87841e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39278999 vol min/aver 0.344! load imb.: force 8.4% pme mesh/force 1.077 Step Time 39279000 78558.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69676e+03 2.40491e+04 1.78766e+04 1.73471e+02 3.38993e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62528e+04 -2.18141e+03 -2.59204e+05 5.97054e+02 -1.44349e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53907e+04 -8.89587e+04 1.40591e+06 2.96483e+02 -3.73507e+01 Constr. rmsd 3.12817e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39279999 vol min/aver 0.352! load imb.: force 12.8% pme mesh/force 1.049 Step Time 39280000 78560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40047e+03 2.41308e+04 1.79324e+04 1.90995e+02 3.46460e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60896e+04 -2.59060e+03 -2.59350e+05 5.79000e+02 -1.45153e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44513e+04 -9.07017e+04 1.40605e+06 2.91455e+02 -1.41297e+02 Constr. rmsd 3.03752e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39280999 vol min/aver 0.344! load imb.: force 10.8% pme mesh/force 1.067 Step Time 39281000 78562.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42866e+03 2.41925e+04 1.78579e+04 1.99091e+02 3.51549e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60375e+04 -2.16781e+03 -2.59607e+05 5.93471e+02 -1.44950e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49879e+04 -8.99619e+04 1.40607e+06 2.94327e+02 5.06905e+02 Constr. rmsd 2.97832e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39281999 vol min/aver 0.339! load imb.: force 14.4% pme mesh/force 1.065 Step Time 39282000 78564.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35550e+03 2.42383e+04 1.79279e+04 2.17815e+02 3.40041e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58366e+04 -2.45863e+03 -2.58922e+05 5.96874e+02 -1.44808e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54141e+04 -8.93935e+04 1.40595e+06 2.96608e+02 -1.22793e+02 Constr. rmsd 3.05201e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39282999 vol min/aver 0.318! load imb.: force 8.6% pme mesh/force 1.078 Step Time 39283000 78566.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50128e+03 2.43538e+04 1.77736e+04 1.62099e+02 3.56767e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63768e+04 -2.90163e+03 -2.58535e+05 5.92787e+02 -1.44109e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53865e+04 -8.87221e+04 1.40615e+06 2.96461e+02 4.54682e+02 Constr. rmsd 3.06873e-06 DD step 39283999 vol min/aver 0.340 load imb.: force 9.1% pme mesh/force 1.103 Step Time 39284000 78568.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44972e+03 2.39983e+04 1.79199e+04 1.83894e+02 3.46803e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61550e+04 -3.32493e+03 -2.58209e+05 6.06428e+02 -1.44753e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53067e+04 -8.94464e+04 1.40616e+06 2.96033e+02 -3.50853e+02 Constr. rmsd 2.98963e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39284999 vol min/aver 0.344! load imb.: force 10.8% pme mesh/force 1.060 Step Time 39285000 78570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41607e+03 2.39078e+04 1.79108e+04 1.76332e+02 3.45796e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63225e+04 -2.62160e+03 -2.59011e+05 6.25924e+02 -1.44815e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51033e+04 -8.97117e+04 1.40624e+06 2.94945e+02 1.84116e+02 Constr. rmsd 3.07139e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39285999 vol min/aver 0.338! load imb.: force 11.6% pme mesh/force 1.098 Step Time 39286000 78572.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.75373e+03 2.43434e+04 1.79906e+04 1.72404e+02 3.34007e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61683e+04 -2.35171e+03 -2.59494e+05 5.83161e+02 -1.44494e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50457e+04 -8.94484e+04 1.40634e+06 2.94636e+02 -3.25589e+02 Constr. rmsd 2.94925e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39286999 vol min/aver 0.342! load imb.: force 12.4% pme mesh/force 1.109 Step Time 39287000 78574.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31432e+03 2.43954e+04 1.79441e+04 1.53929e+02 3.39576e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62833e+04 -2.88923e+03 -2.58509e+05 6.27578e+02 -1.44284e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56219e+04 -8.86621e+04 1.40620e+06 2.97721e+02 -4.33704e+02 Constr. rmsd 3.09795e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39287999 vol min/aver 0.339! load imb.: force 8.6% pme mesh/force 1.068 Step Time 39288000 78576.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.73418e+03 2.46133e+04 1.77254e+04 1.80432e+02 3.45955e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61850e+04 -2.45642e+03 -2.59015e+05 5.97417e+02 -1.43976e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52926e+04 -8.86834e+04 1.40641e+06 2.95958e+02 -3.01775e+02 Constr. rmsd 2.93850e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39288999 vol min/aver 0.324! load imb.: force 11.8% pme mesh/force 1.071 Step Time 39289000 78578.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38122e+03 2.43488e+04 1.80245e+04 1.75934e+02 3.41803e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59449e+04 -2.57215e+03 -2.58524e+05 6.12811e+02 -1.44190e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56053e+04 -8.85845e+04 1.40647e+06 2.97631e+02 2.76032e+02 Constr. rmsd 3.02824e-06 DD step 39289999 vol min/aver 0.352 load imb.: force 9.6% pme mesh/force 1.049 Step Time 39290000 78580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57177e+03 2.42830e+04 1.79390e+04 1.56456e+02 3.51103e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62929e+04 -2.47488e+03 -2.58925e+05 6.34218e+02 -1.44012e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55512e+04 -8.84604e+04 1.40648e+06 2.97342e+02 1.78989e+02 Constr. rmsd 2.98258e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39290999 vol min/aver 0.332! load imb.: force 9.5% pme mesh/force 1.095 Step Time 39291000 78582.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54573e+03 2.44813e+04 1.78985e+04 1.98746e+02 3.43069e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60005e+04 -2.43235e+03 -2.58807e+05 6.60089e+02 -1.44024e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51979e+04 -8.88262e+04 1.40651e+06 2.95451e+02 -5.44369e+02 Constr. rmsd 2.99613e-06 DD step 39291999 vol min/aver 0.328 load imb.: force 9.5% pme mesh/force 1.091 Step Time 39292000 78584.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37835e+03 2.44465e+04 1.80468e+04 1.79155e+02 3.37715e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61823e+04 -2.91315e+03 -2.58050e+05 6.25989e+02 -1.43727e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53029e+04 -8.84245e+04 1.40657e+06 2.96013e+02 4.81117e+01 Constr. rmsd 2.90553e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39292999 vol min/aver 0.338! load imb.: force 9.6% pme mesh/force 1.085 Step Time 39293000 78586.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42096e+03 2.42972e+04 1.78420e+04 1.93951e+02 3.37472e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59720e+04 -3.34736e+03 -2.58393e+05 6.49319e+02 -1.44990e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52836e+04 -8.97066e+04 1.40667e+06 2.95910e+02 -2.63354e+02 Constr. rmsd 2.94281e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39293999 vol min/aver 0.327! load imb.: force 11.9% pme mesh/force 1.098 Step Time 39294000 78588.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49776e+03 2.44211e+04 1.78529e+04 1.67976e+02 3.46167e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59273e+04 -2.57176e+03 -2.58553e+05 6.21302e+02 -1.44174e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57816e+04 -8.83928e+04 1.40651e+06 2.98575e+02 2.08778e+01 Constr. rmsd 3.01178e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39294999 vol min/aver 0.335! load imb.: force 10.2% pme mesh/force 1.066 Step Time 39295000 78590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31139e+03 2.40040e+04 1.79274e+04 1.86140e+02 3.51275e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59901e+04 -2.94193e+03 -2.58148e+05 6.31320e+02 -1.44527e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53331e+04 -8.91941e+04 1.40640e+06 2.96175e+02 9.63299e+00 Constr. rmsd 3.14085e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39295999 vol min/aver 0.341! load imb.: force 14.2% pme mesh/force 1.072 Step Time 39296000 78592.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52018e+03 2.45435e+04 1.79019e+04 2.04050e+02 3.35859e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60679e+04 -2.75881e+03 -2.57898e+05 5.73232e+02 -1.43488e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53264e+04 -8.81614e+04 1.40637e+06 2.96139e+02 3.08454e+01 Constr. rmsd 3.06318e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39296999 vol min/aver 0.326! load imb.: force 9.1% pme mesh/force 1.088 Step Time 39297000 78594.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47046e+03 2.46185e+04 1.79669e+04 1.87073e+02 3.47358e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61263e+04 -2.69238e+03 -2.57729e+05 6.21625e+02 -1.42956e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52490e+04 -8.77075e+04 1.40643e+06 2.95725e+02 -2.04201e+02 Constr. rmsd 2.92954e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39297999 vol min/aver 0.320! load imb.: force 12.5% pme mesh/force 1.062 Step Time 39298000 78596.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39149e+03 2.42637e+04 1.79675e+04 1.42791e+02 3.46552e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60374e+04 -2.45761e+03 -2.57960e+05 6.40869e+02 -1.43509e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51685e+04 -8.83401e+04 1.40636e+06 2.95293e+02 -1.89003e+02 Constr. rmsd 2.87966e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39298999 vol min/aver 0.338! load imb.: force 14.1% pme mesh/force 1.070 Step Time 39299000 78598.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62428e+03 2.45793e+04 1.79470e+04 1.91174e+02 3.50516e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58877e+04 -2.00873e+03 -2.57844e+05 6.19538e+02 -1.42498e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51493e+04 -8.73490e+04 1.40646e+06 2.95191e+02 1.41958e+02 Constr. rmsd 2.95137e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39299999 vol min/aver 0.360! load imb.: force 12.5% pme mesh/force 1.059 Step Time 39300000 78600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35912e+03 2.42086e+04 1.80104e+04 2.56297e+02 3.52291e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58491e+04 -2.16923e+03 -2.58177e+05 6.67548e+02 -1.43472e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56735e+04 -8.77989e+04 1.40655e+06 2.97997e+02 -8.62109e+00 Constr. rmsd 3.01673e-06 DD step 39300999 vol min/aver 0.357 load imb.: force 14.8% pme mesh/force 1.038 Step Time 39301000 78602.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56038e+03 2.45047e+04 1.81724e+04 1.77800e+02 3.48830e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58406e+04 -2.28476e+03 -2.58655e+05 6.35659e+02 -1.43560e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51979e+04 -8.83622e+04 1.40661e+06 2.95451e+02 3.50420e+01 Constr. rmsd 3.04883e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39301999 vol min/aver 0.344! load imb.: force 10.5% pme mesh/force 1.040 Step Time 39302000 78604.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48366e+03 2.43219e+04 1.79485e+04 1.98671e+02 3.39947e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58759e+04 -2.95862e+03 -2.58409e+05 6.42560e+02 -1.44497e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48930e+04 -8.96038e+04 1.40668e+06 2.93819e+02 -9.13232e+02 Constr. rmsd 2.97044e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39302999 vol min/aver 0.337! load imb.: force 13.0% pme mesh/force 1.049 Step Time 39303000 78606.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51071e+03 2.41576e+04 1.78591e+04 1.87896e+02 3.50320e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63944e+04 -1.68030e+03 -2.60039e+05 5.97863e+02 -1.44508e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44533e+04 -9.00551e+04 1.40690e+06 2.91465e+02 7.31983e+00 Constr. rmsd 2.90534e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39303999 vol min/aver 0.335! load imb.: force 10.9% pme mesh/force 1.073 Step Time 39304000 78608.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53248e+03 2.36954e+04 1.80164e+04 1.57652e+02 3.41772e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60421e+04 -2.38467e+03 -2.58959e+05 6.06857e+02 -1.44875e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46884e+04 -9.01869e+04 1.40684e+06 2.92724e+02 -1.95371e+02 Constr. rmsd 3.00941e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39304999 vol min/aver 0.333! load imb.: force 10.5% pme mesh/force 1.063 Step Time 39305000 78610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55003e+03 2.38657e+04 1.78721e+04 2.13224e+02 3.43277e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62481e+04 -2.99354e+03 -2.58683e+05 6.50620e+02 -1.44844e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53026e+04 -8.95412e+04 1.40697e+06 2.96011e+02 -5.55222e+02 Constr. rmsd 2.94647e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39305999 vol min/aver 0.330! load imb.: force 12.2% pme mesh/force 1.079 Step Time 39306000 78612.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30315e+03 2.40059e+04 1.79826e+04 2.59582e+02 3.50525e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62124e+04 -2.55135e+03 -2.59258e+05 5.97901e+02 -1.44943e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53026e+04 -8.96405e+04 1.40692e+06 2.96011e+02 2.90131e+02 Constr. rmsd 2.90144e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39306999 vol min/aver 0.340! load imb.: force 13.7% pme mesh/force 1.041 Step Time 39307000 78614.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45337e+03 2.45782e+04 1.79088e+04 1.90393e+02 3.52482e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61671e+04 -2.05212e+03 -2.59228e+05 6.29724e+02 -1.43827e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50183e+04 -8.88089e+04 1.40692e+06 2.94490e+02 1.66595e+02 Constr. rmsd 2.91323e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39307999 vol min/aver 0.319! load imb.: force 12.3% pme mesh/force 1.032 Step Time 39308000 78616.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34457e+03 2.42353e+04 1.79074e+04 1.92495e+02 3.42962e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61271e+04 -2.42480e+03 -2.58542e+05 6.18263e+02 -1.44112e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58036e+04 -8.83086e+04 1.40696e+06 2.98693e+02 2.11979e+02 Constr. rmsd 3.05818e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39308999 vol min/aver 0.322! load imb.: force 10.1% pme mesh/force 1.041 Step Time 39309000 78618.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48836e+03 2.42396e+04 1.80575e+04 1.79768e+02 3.40000e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61442e+04 -2.86425e+03 -2.58434e+05 6.56197e+02 -1.44133e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59161e+04 -8.82169e+04 1.40704e+06 2.99295e+02 -2.32975e+02 Constr. rmsd 2.97140e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39309999 vol min/aver 0.333! load imb.: force 8.5% pme mesh/force 1.105 Step Time 39310000 78620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62929e+03 2.46388e+04 1.79808e+04 1.80273e+02 3.44728e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61470e+04 -2.33332e+03 -2.58708e+05 6.60534e+02 -1.43357e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55616e+04 -8.77957e+04 1.40703e+06 2.97397e+02 -2.10059e+02 Constr. rmsd 3.07161e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39310999 vol min/aver 0.349! load imb.: force 10.0% pme mesh/force 1.060 Step Time 39311000 78622.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38388e+03 2.44173e+04 1.79965e+04 1.50183e+02 3.34453e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62201e+04 -2.91841e+03 -2.58637e+05 6.49047e+02 -1.44394e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49229e+04 -8.94706e+04 1.40716e+06 2.93979e+02 -4.45088e+02 Constr. rmsd 2.93428e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39311999 vol min/aver 0.352! load imb.: force 13.4% pme mesh/force 1.058 Step Time 39312000 78624.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58620e+03 2.42777e+04 1.79714e+04 1.63568e+02 3.34417e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61824e+04 -2.29326e+03 -2.59153e+05 6.12344e+02 -1.44308e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49140e+04 -8.93941e+04 1.40721e+06 2.93931e+02 -6.56418e+01 Constr. rmsd 2.96850e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39312999 vol min/aver 0.331! load imb.: force 10.2% pme mesh/force 1.090 Step Time 39313000 78626.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45114e+03 2.46600e+04 1.78729e+04 1.75301e+02 3.36672e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60813e+04 -2.78266e+03 -2.58157e+05 5.85510e+02 -1.43747e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49565e+04 -8.87906e+04 1.40715e+06 2.94159e+02 -3.39226e+02 Constr. rmsd 3.11451e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39313999 vol min/aver 0.347! load imb.: force 12.3% pme mesh/force 1.086 Step Time 39314000 78628.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48849e+03 2.45130e+04 1.78679e+04 1.75326e+02 3.51480e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62928e+04 -2.27916e+03 -2.59370e+05 6.20510e+02 -1.44176e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49768e+04 -8.91993e+04 1.40728e+06 2.94267e+02 -1.84108e+02 Constr. rmsd 2.94777e-06 DD step 39314999 vol min/aver 0.358 load imb.: force 10.0% pme mesh/force 1.126 Step Time 39315000 78630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39378e+03 2.45392e+04 1.80752e+04 1.82992e+02 3.56992e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61895e+04 -1.98657e+03 -2.59659e+05 5.98217e+02 -1.44097e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59577e+04 -8.81396e+04 1.40745e+06 2.99518e+02 4.77921e+02 Constr. rmsd 3.08692e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39315999 vol min/aver 0.335! load imb.: force 10.6% pme mesh/force 1.048 Step Time 39316000 78632.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56564e+03 2.44258e+04 1.80996e+04 1.90292e+02 3.38805e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60799e+04 -2.41361e+03 -2.58697e+05 6.21943e+02 -1.43740e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53305e+04 -8.84091e+04 1.40748e+06 2.96161e+02 2.63692e+02 Constr. rmsd 2.95814e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39316999 vol min/aver 0.353! load imb.: force 11.9% pme mesh/force 1.065 Step Time 39317000 78634.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51006e+03 2.43377e+04 1.80025e+04 1.84810e+02 3.46447e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63198e+04 -2.39843e+03 -2.58813e+05 6.09632e+02 -1.43782e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57134e+04 -8.80689e+04 1.40754e+06 2.98210e+02 -1.19248e+02 Constr. rmsd 3.17559e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39317999 vol min/aver 0.329! load imb.: force 10.1% pme mesh/force 1.061 Step Time 39318000 78636.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53463e+03 2.43813e+04 1.78908e+04 2.04363e+02 3.41450e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62739e+04 -2.76931e+03 -2.58099e+05 6.14177e+02 -1.43554e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61326e+04 -8.74219e+04 1.40750e+06 3.00454e+02 -3.22570e+02 Constr. rmsd 3.23963e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39318999 vol min/aver 0.333! load imb.: force 9.1% pme mesh/force 1.071 Step Time 39319000 78638.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52828e+03 2.43469e+04 1.79722e+04 1.80159e+02 3.51519e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59677e+04 -2.74835e+03 -2.58869e+05 6.31517e+02 -1.44476e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51013e+04 -8.93743e+04 1.40746e+06 2.94934e+02 -3.32655e+02 Constr. rmsd 2.92215e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39319999 vol min/aver 0.343! load imb.: force 11.4% pme mesh/force 1.068 Step Time 39320000 78640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44173e+03 2.43100e+04 1.80120e+04 1.67629e+02 3.42173e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61356e+04 -2.46061e+03 -2.59349e+05 6.15566e+02 -1.44705e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53312e+04 -8.93743e+04 1.40771e+06 2.96164e+02 2.90662e+02 Constr. rmsd 2.99278e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39320999 vol min/aver 0.354! load imb.: force 8.8% pme mesh/force 1.065 Step Time 39321000 78642.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43068e+03 2.40068e+04 1.78377e+04 2.19566e+02 3.52601e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64617e+04 -2.23680e+03 -2.60089e+05 6.19574e+02 -1.45224e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44543e+04 -9.07699e+04 1.40786e+06 2.91471e+02 2.02890e+02 Constr. rmsd 3.01777e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39321999 vol min/aver 0.318! load imb.: force 12.7% pme mesh/force 1.085 Step Time 39322000 78644.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51672e+03 2.45895e+04 1.78812e+04 2.12917e+02 3.51487e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63965e+04 -1.56007e+03 -2.60251e+05 5.85754e+02 -1.44114e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53047e+04 -8.88089e+04 1.40792e+06 2.96023e+02 6.95630e+02 Constr. rmsd 3.00101e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39322999 vol min/aver 0.320! load imb.: force 13.0% pme mesh/force 1.139 Step Time 39323000 78646.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47245e+03 2.45545e+04 1.79971e+04 1.57868e+02 3.51177e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61997e+04 -2.03029e+03 -2.59727e+05 6.03668e+02 -1.44260e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48473e+04 -8.94127e+04 1.40794e+06 2.93574e+02 2.01929e+02 Constr. rmsd 3.09534e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39323999 vol min/aver 0.338! load imb.: force 12.1% pme mesh/force 1.069 Step Time 39324000 78648.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37494e+03 2.45261e+04 1.81131e+04 1.93154e+02 3.59154e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61951e+04 -2.41290e+03 -2.59781e+05 5.79413e+02 -1.44620e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56693e+04 -8.89512e+04 1.40790e+06 2.97974e+02 -2.62876e+02 Constr. rmsd 3.04012e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39324999 vol min/aver 0.333! load imb.: force 10.2% pme mesh/force 1.090 Step Time 39325000 78650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46568e+03 2.46699e+04 1.78864e+04 1.87607e+02 3.55342e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61792e+04 -1.90706e+03 -2.60348e+05 6.34081e+02 -1.44679e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56343e+04 -8.90445e+04 1.40795e+06 2.97787e+02 8.06746e+02 Constr. rmsd 3.05467e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39325999 vol min/aver 0.332! load imb.: force 10.8% pme mesh/force 1.050 Step Time 39326000 78652.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47997e+03 2.44327e+04 1.79073e+04 1.76422e+02 3.37135e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60358e+04 -2.85815e+03 -2.58166e+05 6.35543e+02 -1.43986e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55471e+04 -8.84384e+04 1.40799e+06 2.97320e+02 2.81660e+02 Constr. rmsd 3.12559e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39326999 vol min/aver 0.350! load imb.: force 10.1% pme mesh/force 1.129 Step Time 39327000 78654.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45561e+03 2.45047e+04 1.79602e+04 1.61034e+02 3.41865e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61118e+04 -2.67006e+03 -2.58388e+05 6.15764e+02 -1.43830e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62067e+04 -8.76237e+04 1.40802e+06 3.00851e+02 -1.74764e+02 Constr. rmsd 3.24917e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39327999 vol min/aver 0.351! load imb.: force 9.2% pme mesh/force 1.067 Step Time 39328000 78656.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48087e+03 2.42816e+04 1.78141e+04 2.00250e+02 3.46100e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60915e+04 -2.45809e+03 -2.59187e+05 6.10163e+02 -1.44706e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58512e+04 -8.88546e+04 1.40814e+06 2.98948e+02 4.57493e+01 Constr. rmsd 3.07943e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39328999 vol min/aver 0.347! load imb.: force 13.7% pme mesh/force 1.048 Step Time 39329000 78658.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48786e+03 2.39717e+04 1.77982e+04 2.03730e+02 3.35717e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61797e+04 -2.30049e+03 -2.59746e+05 6.22836e+02 -1.45426e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49353e+04 -9.04905e+04 1.40804e+06 2.94045e+02 -1.58303e+02 Constr. rmsd 3.00576e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39329999 vol min/aver 0.338! load imb.: force 11.1% pme mesh/force 1.124 Step Time 39330000 78660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38946e+03 2.40429e+04 1.79035e+04 1.97827e+02 3.42076e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59460e+04 -3.07952e+03 -2.58185e+05 6.17776e+02 -1.44746e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54993e+04 -8.92471e+04 1.40801e+06 2.97064e+02 -1.30223e+02 Constr. rmsd 3.05015e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39330999 vol min/aver 0.349! load imb.: force 10.4% pme mesh/force 1.087 Step Time 39331000 78662.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38540e+03 2.42641e+04 1.78868e+04 1.94826e+02 3.39077e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60674e+04 -2.58502e+03 -2.58996e+05 6.17279e+02 -1.44774e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50301e+04 -8.97442e+04 1.40793e+06 2.94553e+02 -2.07699e+02 Constr. rmsd 2.90088e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39331999 vol min/aver 0.353! load imb.: force 12.0% pme mesh/force 1.106 Step Time 39332000 78664.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41897e+03 2.43934e+04 1.78532e+04 1.69058e+02 3.42196e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59836e+04 -2.15783e+03 -2.59492e+05 6.11363e+02 -1.44798e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52240e+04 -8.95743e+04 1.40807e+06 2.95591e+02 -2.69431e+02 Constr. rmsd 3.02041e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39332999 vol min/aver 0.347! load imb.: force 20.3% pme mesh/force 1.017 Step Time 39333000 78666.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57419e+03 2.42533e+04 1.78349e+04 1.77502e+02 3.33272e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57602e+04 -2.62887e+03 -2.58973e+05 6.64523e+02 -1.45005e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54066e+04 -8.95981e+04 1.40811e+06 2.96568e+02 -1.48367e+02 Constr. rmsd 2.98611e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39333999 vol min/aver 0.356! load imb.: force 12.0% pme mesh/force 1.044 Step Time 39334000 78668.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43515e+03 2.44073e+04 1.78691e+04 1.96486e+02 3.37872e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59451e+04 -1.82763e+03 -2.59760e+05 6.26604e+02 -1.44729e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53222e+04 -8.94069e+04 1.40820e+06 2.96116e+02 -2.70357e+02 Constr. rmsd 3.01383e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39334999 vol min/aver 0.349! load imb.: force 11.1% pme mesh/force 1.094 Step Time 39335000 78670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49391e+03 2.44451e+04 1.79836e+04 1.92406e+02 3.53106e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60751e+04 -3.09550e+03 -2.58199e+05 6.16605e+02 -1.43957e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48872e+04 -8.90698e+04 1.40814e+06 2.93788e+02 3.81071e+02 Constr. rmsd 2.85937e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39335999 vol min/aver 0.350! load imb.: force 11.3% pme mesh/force 1.075 Step Time 39336000 78672.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42221e+03 2.45256e+04 1.79288e+04 1.94659e+02 3.57735e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62084e+04 -2.17718e+03 -2.59841e+05 5.75571e+02 -1.44585e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59762e+04 -8.86091e+04 1.40821e+06 2.99617e+02 5.02404e+02 Constr. rmsd 2.87207e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39336999 vol min/aver 0.333! load imb.: force 15.7% pme mesh/force 1.065 Step Time 39337000 78674.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39945e+03 2.45515e+04 1.80105e+04 1.72318e+02 3.32230e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61334e+04 -2.10533e+03 -2.59270e+05 6.44999e+02 -1.44141e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54135e+04 -8.87270e+04 1.40815e+06 2.96605e+02 -4.38215e+02 Constr. rmsd 2.99653e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39337999 vol min/aver 0.346! load imb.: force 9.5% pme mesh/force 1.076 Step Time 39338000 78676.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60127e+03 2.42492e+04 1.78327e+04 1.85661e+02 3.44860e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62625e+04 -2.23746e+03 -2.58778e+05 6.00133e+02 -1.43835e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.66790e+04 -8.71560e+04 1.40819e+06 3.03379e+02 -5.12721e+01 Constr. rmsd 3.05881e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39338999 vol min/aver 0.358! load imb.: force 10.1% pme mesh/force 1.095 Step Time 39339000 78678.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45333e+03 2.42904e+04 1.80528e+04 1.79690e+02 3.63594e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61910e+04 -2.07737e+03 -2.59229e+05 6.46614e+02 -1.43856e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51165e+04 -8.87400e+04 1.40833e+06 2.95015e+02 4.49105e+02 Constr. rmsd 3.07749e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39339999 vol min/aver 0.349! load imb.: force 11.5% pme mesh/force 1.070 Step Time 39340000 78680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47783e+03 2.40526e+04 1.79180e+04 1.94511e+02 3.36543e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61527e+04 -2.16453e+03 -2.59076e+05 6.40935e+02 -1.44439e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54808e+04 -8.89579e+04 1.40815e+06 2.96965e+02 -2.43077e+02 Constr. rmsd 3.03997e-06 DD step 39340999 vol min/aver 0.339 load imb.: force 9.8% pme mesh/force 1.063 Step Time 39341000 78682.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28380e+03 2.44836e+04 1.78185e+04 2.21862e+02 3.40228e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62104e+04 -2.45942e+03 -2.59091e+05 6.08276e+02 -1.44522e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48059e+04 -8.97158e+04 1.40840e+06 2.93353e+02 -3.85011e+02 Constr. rmsd 3.00752e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39341999 vol min/aver 0.330! load imb.: force 11.8% pme mesh/force 1.064 Step Time 39342000 78684.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34436e+03 2.41336e+04 1.78434e+04 2.25606e+02 3.37414e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61146e+04 -1.72191e+03 -2.59513e+05 6.57278e+02 -1.44542e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49711e+04 -8.95710e+04 1.40836e+06 2.94237e+02 3.81034e+02 Constr. rmsd 3.10890e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39342999 vol min/aver 0.327! load imb.: force 11.2% pme mesh/force 1.051 Step Time 39343000 78686.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42314e+03 2.42428e+04 1.78123e+04 1.73512e+02 3.34788e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61177e+04 -1.73998e+03 -2.60462e+05 6.27746e+02 -1.45457e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55221e+04 -8.99346e+04 1.40842e+06 2.97186e+02 -2.50491e+02 Constr. rmsd 3.03586e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39343999 vol min/aver 0.329! load imb.: force 12.5% pme mesh/force 1.057 Step Time 39344000 78688.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42520e+03 2.42917e+04 1.77753e+04 1.92186e+02 3.49237e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62561e+04 -1.73089e+03 -2.60310e+05 6.14340e+02 -1.44993e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51836e+04 -8.98097e+04 1.40851e+06 2.95374e+02 1.13399e+02 Constr. rmsd 3.07816e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39344999 vol min/aver 0.345! load imb.: force 9.8% pme mesh/force 1.089 Step Time 39345000 78690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37165e+03 2.45993e+04 1.78164e+04 2.02120e+02 3.41080e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62180e+04 -2.02846e+03 -2.59342e+05 5.88836e+02 -1.44163e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51446e+04 -8.90184e+04 1.40862e+06 2.95166e+02 5.05716e+02 Constr. rmsd 2.94058e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39345999 vol min/aver 0.344! load imb.: force 10.7% pme mesh/force 1.072 Step Time 39346000 78692.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61572e+03 2.41373e+04 1.78881e+04 1.49143e+02 3.45061e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64410e+04 -1.93827e+03 -2.59715e+05 6.40252e+02 -1.44331e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53345e+04 -8.89967e+04 1.40865e+06 2.96182e+02 -1.68725e+02 Constr. rmsd 3.13937e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39346999 vol min/aver 0.343! load imb.: force 9.8% pme mesh/force 1.073 Step Time 39347000 78694.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66816e+03 2.43353e+04 1.77456e+04 1.57426e+02 3.36484e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62219e+04 -2.75091e+03 -2.58558e+05 5.92305e+02 -1.44224e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60564e+04 -8.81675e+04 1.40867e+06 3.00046e+02 -2.67651e+02 Constr. rmsd 3.15866e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39347999 vol min/aver 0.340! load imb.: force 11.1% pme mesh/force 1.046 Step Time 39348000 78696.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41556e+03 2.44706e+04 1.78744e+04 1.67869e+02 3.30372e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60513e+04 -2.34994e+03 -2.59025e+05 6.21097e+02 -1.44471e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60535e+04 -8.84174e+04 1.40862e+06 3.00031e+02 7.63952e+01 Constr. rmsd 3.10487e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39348999 vol min/aver 0.317! load imb.: force 9.8% pme mesh/force 1.072 Step Time 39349000 78698.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33370e+03 2.43579e+04 1.78757e+04 1.98213e+02 3.38811e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60462e+04 -2.14305e+03 -2.59799e+05 5.92978e+02 -1.45149e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47498e+04 -9.03993e+04 1.40873e+06 2.93053e+02 1.64953e+02 Constr. rmsd 3.11975e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39349999 vol min/aver 0.333! load imb.: force 10.3% pme mesh/force 1.071 Step Time 39350000 78700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27657e+03 2.46053e+04 1.79335e+04 1.92512e+02 3.44556e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60302e+04 -1.93300e+03 -2.60088e+05 6.14365e+02 -1.44923e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51245e+04 -8.97984e+04 1.40896e+06 2.95058e+02 7.37547e+01 Constr. rmsd 2.98931e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39350999 vol min/aver 0.334! load imb.: force 8.6% pme mesh/force 1.051 Step Time 39351000 78702.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33291e+03 2.44116e+04 1.79226e+04 2.26838e+02 3.47458e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61126e+04 -2.12919e+03 -2.59813e+05 6.45609e+02 -1.44816e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48716e+04 -8.99440e+04 1.40895e+06 2.93705e+02 7.55840e+01 Constr. rmsd 2.98057e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39351999 vol min/aver 0.334! load imb.: force 10.5% pme mesh/force 1.076 Step Time 39352000 78704.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35141e+03 2.37732e+04 1.79460e+04 1.92580e+02 3.43668e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60057e+04 -2.38509e+03 -2.59897e+05 5.97934e+02 -1.45979e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52973e+04 -9.06815e+04 1.40900e+06 2.95983e+02 -3.07303e+02 Constr. rmsd 2.97976e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39352999 vol min/aver 0.332! load imb.: force 10.6% pme mesh/force 1.058 Step Time 39353000 78706.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27449e+03 2.41869e+04 1.79162e+04 1.67502e+02 3.37016e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61059e+04 -2.88229e+03 -2.58500e+05 6.52420e+02 -1.44709e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44821e+04 -9.02267e+04 1.40898e+06 2.91620e+02 9.76923e+01 Constr. rmsd 2.90579e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39353999 vol min/aver 0.313! load imb.: force 9.5% pme mesh/force 1.068 Step Time 39354000 78708.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55404e+03 2.42108e+04 1.78347e+04 1.93076e+02 3.52742e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61996e+04 -2.43335e+03 -2.59900e+05 6.12908e+02 -1.45201e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57330e+04 -8.94682e+04 1.40902e+06 2.98315e+02 1.53153e+02 Constr. rmsd 2.90344e-06 DD step 39354999 vol min/aver 0.351 load imb.: force 10.3% pme mesh/force 1.033 Step Time 39355000 78710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48563e+03 2.41431e+04 1.78181e+04 1.83249e+02 3.48668e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60093e+04 -1.36616e+03 -2.60701e+05 6.10894e+02 -1.45330e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52335e+04 -9.00968e+04 1.40911e+06 2.95642e+02 2.06736e+02 Constr. rmsd 3.01161e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39355999 vol min/aver 0.320! load imb.: force 14.1% pme mesh/force 1.075 Step Time 39356000 78712.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68285e+03 2.45249e+04 1.79593e+04 1.91932e+02 3.44188e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61006e+04 -1.96631e+03 -2.59368e+05 6.00584e+02 -1.43832e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51220e+04 -8.87104e+04 1.40902e+06 2.95045e+02 -3.04311e+02 Constr. rmsd 2.94730e-06 DD step 39356999 vol min/aver 0.325 load imb.: force 11.1% pme mesh/force 1.040 Step Time 39357000 78714.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34558e+03 2.42237e+04 1.79646e+04 1.83337e+02 3.50649e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61662e+04 -2.28049e+03 -2.59657e+05 6.10169e+02 -1.44937e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45874e+04 -9.03501e+04 1.40907e+06 2.92183e+02 2.80261e+01 Constr. rmsd 2.92388e-06 DD step 39357999 vol min/aver 0.333 load imb.: force 11.6% pme mesh/force 1.105 Step Time 39358000 78716.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46641e+03 2.44454e+04 1.77977e+04 1.57002e+02 3.47205e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59669e+04 -2.59248e+03 -2.58639e+05 6.14334e+02 -1.44312e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58504e+04 -8.84611e+04 1.40913e+06 2.98944e+02 1.97853e+02 Constr. rmsd 3.09471e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39358999 vol min/aver 0.332! load imb.: force 11.6% pme mesh/force 1.074 Step Time 39359000 78718.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53486e+03 2.42700e+04 1.82933e+04 2.02571e+02 3.55788e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59464e+04 -2.31129e+03 -2.58850e+05 6.33157e+02 -1.43723e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50119e+04 -8.87115e+04 1.40905e+06 2.94456e+02 3.96303e+02 Constr. rmsd 2.98359e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39359999 vol min/aver 0.333! load imb.: force 10.9% pme mesh/force 1.105 Step Time 39360000 78720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56955e+03 2.41329e+04 1.79959e+04 2.03703e+02 3.52217e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58804e+04 -1.84575e+03 -2.59886e+05 5.88615e+02 -1.44838e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56269e+04 -8.92114e+04 1.40911e+06 2.97747e+02 3.95755e+02 Constr. rmsd 3.12910e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39360999 vol min/aver 0.342! load imb.: force 15.4% pme mesh/force 1.056 Step Time 39361000 78722.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51371e+03 2.36978e+04 1.79486e+04 1.91515e+02 3.34203e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60089e+04 -1.90312e+03 -2.59902e+05 5.83339e+02 -1.45519e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48840e+04 -9.06348e+04 1.40904e+06 2.93771e+02 -1.63374e+02 Constr. rmsd 3.00413e-06 DD step 39361999 vol min/aver 0.335 load imb.: force 9.0% pme mesh/force 1.101 Step Time 39362000 78724.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42697e+03 2.43794e+04 1.80328e+04 1.77865e+02 3.40159e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59356e+04 -2.23013e+03 -2.58820e+05 6.19063e+02 -1.44076e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56160e+04 -8.84605e+04 1.40909e+06 2.97689e+02 -2.39107e+01 Constr. rmsd 3.15808e-06 DD step 39362999 vol min/aver 0.343 load imb.: force 10.4% pme mesh/force 1.110 Step Time 39363000 78726.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55782e+03 2.47113e+04 1.80521e+04 1.62268e+02 3.41374e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59391e+04 -2.88689e+03 -2.57917e+05 6.64908e+02 -1.43303e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52915e+04 -8.80111e+04 1.40912e+06 2.95952e+02 -1.82762e+02 Constr. rmsd 3.07258e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39363999 vol min/aver 0.329! load imb.: force 10.6% pme mesh/force 1.116 Step Time 39364000 78728.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53914e+03 2.45994e+04 1.80192e+04 1.81707e+02 3.46363e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58326e+04 -2.23115e+03 -2.58278e+05 5.91370e+02 -1.43282e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56699e+04 -8.76125e+04 1.40926e+06 2.97977e+02 -3.46131e+02 Constr. rmsd 3.05448e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39364999 vol min/aver 0.330! load imb.: force 12.6% pme mesh/force 1.102 Step Time 39365000 78730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70647e+03 2.46654e+04 1.79292e+04 2.46818e+02 3.51727e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63880e+04 -2.38782e+03 -2.58261e+05 5.94035e+02 -1.42602e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.66159e+04 -8.59861e+04 1.40942e+06 3.03041e+02 3.80385e+02 Constr. rmsd 3.06455e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39365999 vol min/aver 0.331! load imb.: force 9.6% pme mesh/force 1.120 Step Time 39366000 78732.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56825e+03 2.47119e+04 1.79445e+04 2.47760e+02 3.50422e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63384e+04 -2.97498e+03 -2.57616e+05 6.25245e+02 -1.42651e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59013e+04 -8.67496e+04 1.40941e+06 2.99216e+02 -8.69611e+01 Constr. rmsd 3.06430e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39366999 vol min/aver 0.331! load imb.: force 10.1% pme mesh/force 1.082 Step Time 39367000 78734.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44095e+03 2.43509e+04 1.78865e+04 1.91679e+02 3.43364e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63257e+04 -2.42184e+03 -2.59376e+05 6.19557e+02 -1.44549e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51357e+04 -8.94128e+04 1.40942e+06 2.95118e+02 -1.37950e+02 Constr. rmsd 2.90481e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39367999 vol min/aver 0.328! load imb.: force 7.8% pme mesh/force 1.102 Step Time 39368000 78736.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67402e+03 2.35625e+04 1.80446e+04 1.69920e+02 3.50852e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62642e+04 -3.20285e+03 -2.58450e+05 6.62511e+02 -1.44767e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48262e+04 -8.99403e+04 1.40950e+06 2.93462e+02 -2.64640e+00 Constr. rmsd 2.92134e-06 DD step 39368999 vol min/aver 0.331 load imb.: force 13.0% pme mesh/force 1.068 Step Time 39369000 78738.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32931e+03 2.39732e+04 1.78459e+04 1.94824e+02 3.41539e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63670e+04 -2.25689e+03 -2.59656e+05 6.26551e+02 -1.45160e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51903e+04 -8.99702e+04 1.40971e+06 2.95410e+02 1.40683e+02 Constr. rmsd 2.99589e-06 DD step 39369999 vol min/aver 0.342 load imb.: force 10.9% pme mesh/force 1.079 Step Time 39370000 78740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46598e+03 2.41906e+04 1.79254e+04 1.68225e+02 3.45562e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63879e+04 -2.56517e+03 -2.59567e+05 6.29133e+02 -1.44909e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54695e+04 -8.94398e+04 1.40962e+06 2.96905e+02 9.07032e+01 Constr. rmsd 2.94539e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39370999 vol min/aver 0.339! load imb.: force 10.9% pme mesh/force 1.088 Step Time 39371000 78742.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65473e+03 2.42476e+04 1.79466e+04 1.83675e+02 3.45871e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63972e+04 -2.80229e+03 -2.59235e+05 5.87082e+02 -1.44561e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52864e+04 -8.92749e+04 1.40972e+06 2.95925e+02 1.17633e+02 Constr. rmsd 2.93919e-06 DD step 39371999 vol min/aver 0.354 load imb.: force 9.2% pme mesh/force 1.120 Step Time 39372000 78744.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32201e+03 2.44153e+04 1.81688e+04 2.32546e+02 3.44774e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61721e+04 -2.58151e+03 -2.58890e+05 6.23820e+02 -1.44089e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59150e+04 -8.81738e+04 1.40983e+06 2.99289e+02 1.34389e+01 Constr. rmsd 3.17162e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39372999 vol min/aver 0.326! load imb.: force 9.1% pme mesh/force 1.052 Step Time 39373000 78746.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26613e+03 2.45996e+04 1.79306e+04 1.80829e+02 3.53998e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63547e+04 -2.30423e+03 -2.59366e+05 6.48396e+02 -1.44150e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58898e+04 -8.82605e+04 1.40993e+06 2.99154e+02 5.19505e+02 Constr. rmsd 3.12425e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39373999 vol min/aver 0.334! load imb.: force 9.5% pme mesh/force 1.080 Step Time 39374000 78748.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54541e+03 2.40753e+04 1.79521e+04 1.92868e+02 3.39866e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62456e+04 -2.41494e+03 -2.58752e+05 6.20491e+02 -1.44136e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62184e+04 -8.79181e+04 1.40994e+06 3.00913e+02 -4.20775e+01 Constr. rmsd 3.14639e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39374999 vol min/aver 0.329! load imb.: force 11.7% pme mesh/force 1.103 Step Time 39375000 78750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51326e+03 2.44754e+04 1.79931e+04 1.93152e+02 3.52918e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63645e+04 -2.88983e+03 -2.58524e+05 6.19503e+02 -1.43726e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52210e+04 -8.85046e+04 1.40985e+06 2.95575e+02 2.69016e+01 Constr. rmsd 3.21614e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39375999 vol min/aver 0.328! load imb.: force 9.6% pme mesh/force 1.092 Step Time 39376000 78752.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26391e+03 2.44062e+04 1.78901e+04 2.04462e+02 3.40640e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62100e+04 -2.99426e+03 -2.58610e+05 5.94732e+02 -1.44629e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58646e+04 -8.87640e+04 1.40985e+06 2.99020e+02 2.48002e+02 Constr. rmsd 3.02269e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39376999 vol min/aver 0.359! load imb.: force 8.4% pme mesh/force 1.109 Step Time 39377000 78754.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42693e+03 2.45199e+04 1.78410e+04 1.69323e+02 3.41980e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62570e+04 -2.36314e+03 -2.59887e+05 6.65211e+02 -1.44951e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53765e+04 -8.95749e+04 1.41002e+06 2.96407e+02 -7.19341e+00 Constr. rmsd 2.90945e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39377999 vol min/aver 0.342! load imb.: force 8.3% pme mesh/force 1.117 Step Time 39378000 78756.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27191e+03 2.42573e+04 1.78512e+04 1.64113e+02 3.43889e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62857e+04 -1.92058e+03 -2.59967e+05 6.38123e+02 -1.44980e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55880e+04 -8.93920e+04 1.40995e+06 2.97539e+02 3.49443e+02 Constr. rmsd 3.06002e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39378999 vol min/aver 0.352! load imb.: force 11.9% pme mesh/force 1.150 Step Time 39379000 78758.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62233e+03 2.45922e+04 1.80595e+04 2.22987e+02 3.43555e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62564e+04 -2.86907e+03 -2.58765e+05 5.92425e+02 -1.43852e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46814e+04 -8.91709e+04 1.41006e+06 2.92686e+02 -2.58655e+01 Constr. rmsd 2.94465e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39379999 vol min/aver 0.345! load imb.: force 14.9% pme mesh/force 1.060 Step Time 39380000 78760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48941e+03 2.45418e+04 1.80159e+04 1.92068e+02 3.43603e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62727e+04 -1.72750e+03 -2.59585e+05 6.15991e+02 -1.43748e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51182e+04 -8.86302e+04 1.41005e+06 2.95024e+02 -1.00275e+02 Constr. rmsd 2.97497e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39380999 vol min/aver 0.344! load imb.: force 9.8% pme mesh/force 1.104 Step Time 39381000 78762.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48634e+03 2.45551e+04 1.77958e+04 1.86501e+02 3.41166e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61691e+04 -2.44815e+03 -2.59114e+05 6.15775e+02 -1.44342e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52810e+04 -8.90612e+04 1.41020e+06 2.95896e+02 1.05150e+02 Constr. rmsd 2.98318e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39381999 vol min/aver 0.347! load imb.: force 12.9% pme mesh/force 1.078 Step Time 39382000 78764.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61510e+03 2.44954e+04 1.78494e+04 1.72439e+02 3.41380e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62159e+04 -2.42123e+03 -2.59313e+05 6.06871e+02 -1.44366e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52724e+04 -8.90933e+04 1.41033e+06 2.95850e+02 -4.01495e+02 Constr. rmsd 3.04282e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39382999 vol min/aver 0.348! load imb.: force 10.8% pme mesh/force 1.109 Step Time 39383000 78766.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52741e+03 2.40424e+04 1.79015e+04 1.74643e+02 3.47724e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64173e+04 -2.37706e+03 -2.59608e+05 5.63740e+02 -1.44881e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56716e+04 -8.92093e+04 1.41019e+06 2.97986e+02 1.61440e+02 Constr. rmsd 2.98669e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39383999 vol min/aver 0.349! load imb.: force 11.1% pme mesh/force 1.087 Step Time 39384000 78768.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48073e+03 2.41696e+04 1.80829e+04 1.89140e+02 3.53296e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61798e+04 -2.01066e+03 -2.60000e+05 6.03262e+02 -1.44773e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52617e+04 -8.95109e+04 1.41033e+06 2.95792e+02 3.16518e+02 Constr. rmsd 2.91232e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39384999 vol min/aver 0.334! load imb.: force 11.9% pme mesh/force 1.027 Step Time 39385000 78770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45824e+03 2.44255e+04 1.78236e+04 1.83794e+02 3.48634e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60535e+04 -2.64547e+03 -2.58663e+05 6.36755e+02 -1.44241e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48789e+04 -8.93618e+04 1.41033e+06 2.93744e+02 5.84422e+01 Constr. rmsd 2.94627e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39385999 vol min/aver 0.361! load imb.: force 10.0% pme mesh/force 1.068 Step Time 39386000 78772.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67743e+03 2.41207e+04 1.79367e+04 1.60600e+02 3.44101e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62784e+04 -1.93917e+03 -2.60126e+05 5.90935e+02 -1.44859e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57464e+04 -8.91129e+04 1.41044e+06 2.98387e+02 9.53583e+02 Constr. rmsd 3.03956e-06 DD step 39386999 vol min/aver 0.340 load imb.: force 17.3% pme mesh/force 1.068 Step Time 39387000 78774.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47343e+03 2.41286e+04 1.80553e+04 1.94947e+02 3.49884e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60406e+04 -1.83025e+03 -2.59781e+05 6.29679e+02 -1.44590e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49844e+04 -8.96059e+04 1.41049e+06 2.94308e+02 1.92952e+02 Constr. rmsd 2.91849e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39387999 vol min/aver 0.335! load imb.: force 9.7% pme mesh/force 1.054 Step Time 39388000 78776.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55142e+03 2.42787e+04 1.78369e+04 1.86038e+02 3.52579e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63776e+04 -2.34936e+03 -2.59057e+05 5.96734e+02 -1.44053e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52129e+04 -8.88403e+04 1.41051e+06 2.95531e+02 6.15999e+02 Constr. rmsd 2.94562e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39388999 vol min/aver 0.342! load imb.: force 8.9% pme mesh/force 1.057 Step Time 39389000 78778.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39331e+03 2.44195e+04 1.80997e+04 2.18531e+02 3.44323e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62866e+04 -3.05271e+03 -2.58379e+05 6.52994e+02 -1.43918e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54751e+04 -8.84431e+04 1.41042e+06 2.96935e+02 -2.90499e+02 Constr. rmsd 3.04762e-06 DD step 39389999 vol min/aver 0.338 load imb.: force 9.8% pme mesh/force 1.046 Step Time 39390000 78780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54368e+03 2.39037e+04 1.78804e+04 1.85452e+02 3.41764e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60589e+04 -2.35676e+03 -2.58879e+05 6.12534e+02 -1.44634e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54552e+04 -8.91783e+04 1.41034e+06 2.96828e+02 -3.14143e+02 Constr. rmsd 3.09104e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39390999 vol min/aver 0.341! load imb.: force 12.3% pme mesh/force 1.042 Step Time 39391000 78782.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50693e+03 2.43388e+04 1.78263e+04 2.03487e+02 3.47437e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62027e+04 -2.04216e+03 -2.59617e+05 6.08994e+02 -1.44498e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55976e+04 -8.89002e+04 1.41049e+06 2.97590e+02 2.71332e+02 Constr. rmsd 3.07405e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39391999 vol min/aver 0.367! load imb.: force 9.9% pme mesh/force 1.066 Step Time 39392000 78784.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48499e+03 2.42117e+04 1.79644e+04 1.85632e+02 3.45595e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60026e+04 -2.30400e+03 -2.59857e+05 5.96018e+02 -1.45260e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49434e+04 -9.03167e+04 1.41064e+06 2.94089e+02 -3.84109e+00 Constr. rmsd 2.93566e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39392999 vol min/aver 0.355! load imb.: force 10.5% pme mesh/force 1.033 Step Time 39393000 78786.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50607e+03 2.44900e+04 1.79197e+04 1.71624e+02 3.38560e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61205e+04 -2.17753e+03 -2.59790e+05 6.51879e+02 -1.44722e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54792e+04 -8.92433e+04 1.41069e+06 2.96957e+02 7.81369e+01 Constr. rmsd 3.04189e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39393999 vol min/aver 0.346! load imb.: force 11.7% pme mesh/force 1.106 Step Time 39394000 78788.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35028e+03 2.45709e+04 1.80401e+04 2.12811e+02 3.52244e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61245e+04 -3.10679e+03 -2.58187e+05 6.19364e+02 -1.43853e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56056e+04 -8.82475e+04 1.41058e+06 2.97633e+02 -1.05594e+02 Constr. rmsd 3.13335e-06 DD step 39394999 vol min/aver 0.349 load imb.: force 12.7% pme mesh/force 1.073 Step Time 39395000 78790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33916e+03 2.44351e+04 1.81279e+04 1.73081e+02 3.49016e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58313e+04 -2.32246e+03 -2.58493e+05 5.73707e+02 -1.43845e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57016e+04 -8.81431e+04 1.41057e+06 2.98147e+02 6.43480e+01 Constr. rmsd 3.10024e-06 DD step 39395999 vol min/aver 0.340 load imb.: force 9.3% pme mesh/force 1.103 Step Time 39396000 78792.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32436e+03 2.39427e+04 1.81137e+04 1.92148e+02 3.40281e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62422e+04 -1.88476e+03 -2.60268e+05 6.29689e+02 -1.45305e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45556e+04 -9.07492e+04 1.41044e+06 2.92013e+02 -2.79549e+01 Constr. rmsd 2.98702e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39396999 vol min/aver 0.339! load imb.: force 11.2% pme mesh/force 1.062 Step Time 39397000 78794.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39060e+03 2.42268e+04 1.79259e+04 1.75411e+02 3.43331e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63076e+04 -3.05152e+03 -2.58754e+05 6.08178e+02 -1.44737e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45904e+04 -9.01469e+04 1.41056e+06 2.92199e+02 -6.43503e+02 Constr. rmsd 2.93131e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39397999 vol min/aver 0.333! load imb.: force 13.3% pme mesh/force 1.052 Step Time 39398000 78796.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39143e+03 2.41809e+04 1.79784e+04 1.94515e+02 3.43905e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60733e+04 -2.55643e+03 -2.59199e+05 5.99231e+02 -1.44899e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50676e+04 -8.98312e+04 1.41069e+06 2.94753e+02 1.44598e+02 Constr. rmsd 2.81235e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39398999 vol min/aver 0.345! load imb.: force 10.8% pme mesh/force 1.059 Step Time 39399000 78798.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35823e+03 2.41323e+04 1.79339e+04 2.11647e+02 3.49126e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59153e+04 -1.84133e+03 -2.60054e+05 6.37849e+02 -1.45215e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49350e+04 -9.02797e+04 1.41084e+06 2.94044e+02 4.25307e+02 Constr. rmsd 3.05155e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39399999 vol min/aver 0.345! load imb.: force 10.9% pme mesh/force 1.089 Step Time 39400000 78800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56932e+03 2.41926e+04 1.78871e+04 2.09651e+02 3.37297e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61805e+04 -1.48710e+03 -2.60249e+05 6.12799e+02 -1.44711e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48156e+04 -8.98959e+04 1.41090e+06 2.93404e+02 4.41384e+01 Constr. rmsd 3.01237e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39400999 vol min/aver 0.344! load imb.: force 13.2% pme mesh/force 1.114 Step Time 39401000 78802.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54728e+03 2.40828e+04 1.78922e+04 1.75555e+02 3.40372e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63047e+04 -2.46799e+03 -2.58946e+05 6.14266e+02 -1.44393e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55315e+04 -8.88620e+04 1.41074e+06 2.97237e+02 1.67116e+02 Constr. rmsd 3.10611e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39401999 vol min/aver 0.344! load imb.: force 8.4% pme mesh/force 1.079 Step Time 39402000 78804.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71744e+03 2.42162e+04 1.78721e+04 1.71733e+02 3.45871e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62707e+04 -2.77473e+03 -2.58973e+05 6.33431e+02 -1.44408e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50421e+04 -8.93656e+04 1.41090e+06 2.94617e+02 -1.17927e+02 Constr. rmsd 2.98184e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39402999 vol min/aver 0.354! load imb.: force 8.7% pme mesh/force 1.085 Step Time 39403000 78806.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58629e+03 2.45665e+04 1.79336e+04 2.10447e+02 3.49458e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58026e+04 -2.57200e+03 -2.58333e+05 5.83195e+02 -1.43728e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56996e+04 -8.80280e+04 1.41084e+06 2.98136e+02 4.49391e+01 Constr. rmsd 2.84003e-06 DD step 39403999 vol min/aver 0.322 load imb.: force 9.8% pme mesh/force 1.078 Step Time 39404000 78808.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46089e+03 2.41311e+04 1.76851e+04 1.67806e+02 3.51888e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62606e+04 -2.16558e+03 -2.59740e+05 6.01589e+02 -1.45079e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46464e+04 -9.04331e+04 1.41089e+06 2.92499e+02 7.40163e+02 Constr. rmsd 3.02629e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39404999 vol min/aver 0.329! load imb.: force 13.0% pme mesh/force 1.089 Step Time 39405000 78810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57397e+03 2.43217e+04 1.77062e+04 1.83211e+02 3.35595e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60334e+04 -1.92266e+03 -2.59967e+05 6.12849e+02 -1.45103e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51792e+04 -8.99235e+04 1.41098e+06 2.95351e+02 4.88749e+01 Constr. rmsd 3.06374e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39405999 vol min/aver 0.338! load imb.: force 10.3% pme mesh/force 1.033 Step Time 39406000 78812.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40604e+03 2.46051e+04 1.79637e+04 1.75543e+02 3.51623e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59415e+04 -1.50056e+03 -2.59930e+05 5.80998e+02 -1.44242e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54580e+04 -8.87838e+04 1.41096e+06 2.96843e+02 4.23963e+02 Constr. rmsd 3.12400e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39406999 vol min/aver 0.353! load imb.: force 14.3% pme mesh/force 1.064 Step Time 39407000 78814.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47120e+03 2.42135e+04 1.77891e+04 1.75527e+02 3.47266e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60927e+04 -1.99964e+03 -2.59182e+05 5.96870e+02 -1.44370e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50493e+04 -8.93211e+04 1.41090e+06 2.94655e+02 -1.03748e+02 Constr. rmsd 3.07701e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39407999 vol min/aver 0.358! load imb.: force 11.0% pme mesh/force 1.091 Step Time 39408000 78816.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45202e+03 2.42019e+04 1.77569e+04 1.87741e+02 3.44027e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61194e+04 -2.42121e+03 -2.58832e+05 6.04389e+02 -1.44491e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56886e+04 -8.88026e+04 1.41088e+06 2.98077e+02 -1.65083e+02 Constr. rmsd 3.04855e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39408999 vol min/aver 0.354! load imb.: force 11.9% pme mesh/force 1.084 Step Time 39409000 78818.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39490e+03 2.45621e+04 1.79858e+04 1.84676e+02 3.60084e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58757e+04 -2.22040e+03 -2.59208e+05 6.40099e+02 -1.44184e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53858e+04 -8.87985e+04 1.41101e+06 2.96456e+02 1.47047e+02 Constr. rmsd 3.01820e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39409999 vol min/aver 0.351! load imb.: force 13.6% pme mesh/force 1.066 Step Time 39410000 78820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48162e+03 2.43202e+04 1.79978e+04 2.20443e+02 3.47814e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59633e+04 -1.85535e+03 -2.58942e+05 6.11817e+02 -1.43724e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56288e+04 -8.80951e+04 1.41099e+06 2.97757e+02 -1.59792e+02 Constr. rmsd 3.08286e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39410999 vol min/aver 0.354! load imb.: force 11.0% pme mesh/force 1.090 Step Time 39411000 78822.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52222e+03 2.46743e+04 1.80446e+04 2.08320e+02 3.48179e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60676e+04 -2.68143e+03 -2.58181e+05 5.98396e+02 -1.43266e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54996e+04 -8.77660e+04 1.41110e+06 2.97066e+02 -1.93613e+01 Constr. rmsd 2.94369e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39411999 vol min/aver 0.340! load imb.: force 9.2% pme mesh/force 1.050 Step Time 39412000 78824.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39294e+03 2.42380e+04 1.79408e+04 1.78322e+02 3.47448e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60584e+04 -2.21318e+03 -2.59153e+05 6.18821e+02 -1.44465e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54816e+04 -8.89832e+04 1.41112e+06 2.96969e+02 5.36186e+02 Constr. rmsd 3.06755e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39412999 vol min/aver 0.345! load imb.: force 9.9% pme mesh/force 1.067 Step Time 39413000 78826.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55623e+03 2.46508e+04 1.81212e+04 1.94362e+02 3.43969e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62525e+04 -2.43450e+03 -2.58465e+05 6.53477e+02 -1.43031e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59903e+04 -8.70412e+04 1.41122e+06 2.99692e+02 -2.47505e+02 Constr. rmsd 3.02368e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39413999 vol min/aver 0.335! load imb.: force 11.4% pme mesh/force 1.082 Step Time 39414000 78828.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50439e+03 2.45231e+04 1.80389e+04 1.67075e+02 3.38822e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58266e+04 -2.45077e+03 -2.57966e+05 6.13652e+02 -1.43355e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54235e+04 -8.79312e+04 1.41109e+06 2.96658e+02 3.55119e+01 Constr. rmsd 3.11139e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39414999 vol min/aver 0.340! load imb.: force 11.9% pme mesh/force 1.087 Step Time 39415000 78830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48993e+03 2.42820e+04 1.79716e+04 1.60464e+02 3.54284e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62496e+04 -2.15476e+03 -2.58291e+05 6.20902e+02 -1.43129e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59680e+04 -8.71609e+04 1.41127e+06 2.99573e+02 4.51851e+02 Constr. rmsd 3.12168e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39415999 vol min/aver 0.352! load imb.: force 12.1% pme mesh/force 1.073 Step Time 39416000 78832.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71986e+03 2.45071e+04 1.79176e+04 1.96266e+02 3.38336e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60758e+04 -2.02962e+03 -2.59511e+05 6.36798e+02 -1.44104e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53780e+04 -8.87256e+04 1.41131e+06 2.96415e+02 -4.30116e+02 Constr. rmsd 3.04124e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39416999 vol min/aver 0.341! load imb.: force 10.7% pme mesh/force 1.077 Step Time 39417000 78834.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55856e+03 2.40793e+04 1.79306e+04 2.00554e+02 3.33603e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59969e+04 -2.56788e+03 -2.59204e+05 6.09708e+02 -1.45060e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51244e+04 -8.99354e+04 1.41123e+06 2.95058e+02 -5.37846e+02 Constr. rmsd 2.79305e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39417999 vol min/aver 0.345! load imb.: force 8.4% pme mesh/force 1.046 Step Time 39418000 78836.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56448e+03 2.41064e+04 1.78189e+04 1.93263e+02 3.37149e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61879e+04 -2.22104e+03 -2.59242e+05 6.08146e+02 -1.44612e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48437e+04 -8.97686e+04 1.41129e+06 2.93555e+02 -8.91565e+01 Constr. rmsd 2.94093e-06 DD step 39418999 vol min/aver 0.366 load imb.: force 10.4% pme mesh/force 1.075 Step Time 39419000 78838.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56483e+03 2.42406e+04 1.78898e+04 1.68821e+02 3.51468e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62364e+04 -1.93029e+03 -2.60109e+05 6.28148e+02 -1.44796e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51789e+04 -8.96166e+04 1.41139e+06 2.95349e+02 2.76576e+01 Constr. rmsd 2.98952e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39419999 vol min/aver 0.343! load imb.: force 12.9% pme mesh/force 1.059 Step Time 39420000 78840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54624e+03 2.44128e+04 1.80598e+04 1.97191e+02 3.41343e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59055e+04 -2.10346e+03 -2.58829e+05 6.23831e+02 -1.43774e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51009e+04 -8.86732e+04 1.41131e+06 2.94932e+02 -5.16198e+02 Constr. rmsd 3.02874e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39420999 vol min/aver 0.330! load imb.: force 15.1% pme mesh/force 1.047 Step Time 39421000 78842.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49969e+03 2.41606e+04 1.80714e+04 1.73346e+02 3.48880e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60339e+04 -3.11575e+03 -2.57375e+05 6.27627e+02 -1.43435e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56021e+04 -8.78333e+04 1.41136e+06 2.97615e+02 -2.74037e+02 Constr. rmsd 3.07094e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39421999 vol min/aver 0.348! load imb.: force 10.3% pme mesh/force 1.089 Step Time 39422000 78844.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34639e+03 2.44832e+04 1.78795e+04 2.06611e+02 3.46318e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59584e+04 -1.95713e+03 -2.58794e+05 5.80477e+02 -1.43833e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58134e+04 -8.80198e+04 1.41138e+06 2.98746e+02 1.86648e+02 Constr. rmsd 3.23996e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39422999 vol min/aver 0.358! load imb.: force 11.7% pme mesh/force 1.070 Step Time 39423000 78846.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52799e+03 2.43385e+04 1.79853e+04 2.13105e+02 3.54707e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60180e+04 -2.27208e+03 -2.58101e+05 6.16035e+02 -1.43127e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59453e+04 -8.71817e+04 1.41142e+06 2.99451e+02 9.58814e+01 Constr. rmsd 3.04067e-06 DD step 39423999 vol min/aver 0.338 load imb.: force 13.9% pme mesh/force 1.028 Step Time 39424000 78848.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40653e+03 2.42460e+04 1.79741e+04 2.06547e+02 3.42392e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59492e+04 -2.36487e+03 -2.58599e+05 6.42230e+02 -1.44115e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52404e+04 -8.88746e+04 1.41146e+06 2.95679e+02 -1.55866e+01 Constr. rmsd 2.80152e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39424999 vol min/aver 0.343! load imb.: force 10.0% pme mesh/force 1.102 Step Time 39425000 78850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41445e+03 2.42369e+04 1.80219e+04 1.83065e+02 3.39524e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61020e+04 -2.07242e+03 -2.59466e+05 6.15679e+02 -1.44569e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46627e+04 -8.99066e+04 1.41159e+06 2.92586e+02 1.36706e+02 Constr. rmsd 2.99487e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39425999 vol min/aver 0.329! load imb.: force 12.3% pme mesh/force 1.100 Step Time 39426000 78852.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40656e+03 2.42314e+04 1.80349e+04 1.71194e+02 3.47341e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63081e+04 -2.39601e+03 -2.58803e+05 6.87453e+02 -1.43886e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51368e+04 -8.87494e+04 1.41176e+06 2.95124e+02 -2.17170e+02 Constr. rmsd 3.06036e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39426999 vol min/aver 0.335! load imb.: force 9.6% pme mesh/force 1.124 Step Time 39427000 78854.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44003e+03 2.46137e+04 1.80144e+04 1.64412e+02 3.39588e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59549e+04 -2.67580e+03 -2.58645e+05 5.96807e+02 -1.44141e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51363e+04 -8.90049e+04 1.41175e+06 2.95121e+02 3.79906e+02 Constr. rmsd 3.12553e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39427999 vol min/aver 0.324! load imb.: force 8.9% pme mesh/force 1.056 Step Time 39428000 78856.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32821e+03 2.43787e+04 1.78473e+04 1.91078e+02 3.46463e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61466e+04 -1.55293e+03 -2.59893e+05 6.12668e+02 -1.44477e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49817e+04 -8.94955e+04 1.41174e+06 2.94294e+02 -8.65077e+01 Constr. rmsd 2.87783e-06 DD step 39428999 vol min/aver 0.347 load imb.: force 9.4% pme mesh/force 1.077 Step Time 39429000 78858.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43888e+03 2.40907e+04 1.78894e+04 2.32703e+02 3.43876e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61152e+04 -2.51020e+03 -2.59198e+05 6.32649e+02 -1.44870e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56057e+04 -8.92640e+04 1.41178e+06 2.97633e+02 -3.90856e+02 Constr. rmsd 3.00369e-06 DD step 39429999 vol min/aver 0.335 load imb.: force 9.9% pme mesh/force 1.103 Step Time 39430000 78860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53122e+03 2.48923e+04 1.78522e+04 2.14386e+02 3.29436e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58147e+04 -2.07147e+03 -2.59339e+05 5.82846e+02 -1.44229e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50334e+04 -8.91955e+04 1.41177e+06 2.94570e+02 -1.33263e+02 Constr. rmsd 2.90321e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39430999 vol min/aver 0.325! load imb.: force 11.2% pme mesh/force 1.102 Step Time 39431000 78862.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38577e+03 2.45832e+04 1.79212e+04 2.36697e+02 3.30328e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59250e+04 -1.66952e+03 -2.59863e+05 6.74672e+02 -1.44502e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60201e+04 -8.84821e+04 1.41185e+06 2.99852e+02 1.31927e+01 Constr. rmsd 3.06694e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39431999 vol min/aver 0.336! load imb.: force 12.6% pme mesh/force 1.048 Step Time 39432000 78864.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60874e+03 2.45692e+04 1.77461e+04 1.84535e+02 3.32081e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60535e+04 -1.89056e+03 -2.59795e+05 5.99981e+02 -1.44603e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51330e+04 -8.94698e+04 1.41203e+06 2.95104e+02 -3.54903e+02 Constr. rmsd 2.90816e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39432999 vol min/aver 0.344! load imb.: force 12.1% pme mesh/force 1.051 Step Time 39433000 78866.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58485e+03 2.46070e+04 1.81353e+04 1.78469e+02 3.44190e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61324e+04 -2.29223e+03 -2.59063e+05 6.28475e+02 -1.43647e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54219e+04 -8.82248e+04 1.41210e+06 2.96650e+02 2.32748e+02 Constr. rmsd 3.11468e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39433999 vol min/aver 0.351! load imb.: force 14.1% pme mesh/force 1.053 Step Time 39434000 78868.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49742e+03 2.43064e+04 1.77183e+04 1.84759e+02 3.46730e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61012e+04 -2.34260e+03 -2.59430e+05 6.24950e+02 -1.44872e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52942e+04 -8.95775e+04 1.41227e+06 2.95966e+02 1.76016e+02 Constr. rmsd 2.99636e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39434999 vol min/aver 0.350! load imb.: force 10.0% pme mesh/force 1.073 Step Time 39435000 78870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64061e+03 2.41914e+04 1.79205e+04 1.96254e+02 3.42075e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58868e+04 -2.19050e+03 -2.59269e+05 6.22118e+02 -1.44581e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56132e+04 -8.89675e+04 1.41231e+06 2.97674e+02 3.54857e+02 Constr. rmsd 3.03914e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39435999 vol min/aver 0.354! load imb.: force 12.8% pme mesh/force 1.050 Step Time 39436000 78872.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.74944e+03 2.45231e+04 1.79412e+04 1.79082e+02 3.46559e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60250e+04 -2.56058e+03 -2.58734e+05 6.08465e+02 -1.43803e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59772e+04 -8.78255e+04 1.41230e+06 2.99622e+02 -3.27591e+02 Constr. rmsd 3.06619e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39436999 vol min/aver 0.357! load imb.: force 11.1% pme mesh/force 1.087 Step Time 39437000 78874.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56189e+03 2.47427e+04 1.78883e+04 1.86966e+02 3.45067e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61151e+04 -2.85752e+03 -2.58545e+05 6.47658e+02 -1.43809e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55648e+04 -8.82440e+04 1.41245e+06 2.97415e+02 -8.90780e+01 Constr. rmsd 3.00533e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39437999 vol min/aver 0.321! load imb.: force 10.0% pme mesh/force 1.068 Step Time 39438000 78876.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52663e+03 2.45718e+04 1.79000e+04 1.90909e+02 3.48824e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60512e+04 -2.21578e+03 -2.59422e+05 6.55650e+02 -1.44253e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54027e+04 -8.88507e+04 1.41238e+06 2.96547e+02 2.01060e+01 Constr. rmsd 3.08401e-06 DD step 39438999 vol min/aver 0.338 load imb.: force 11.8% pme mesh/force 1.041 Step Time 39439000 78878.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56398e+03 2.43109e+04 1.78232e+04 1.95435e+02 3.39221e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64156e+04 -2.68578e+03 -2.58874e+05 6.09288e+02 -1.44250e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54719e+04 -8.87777e+04 1.41246e+06 2.96917e+02 9.08061e+01 Constr. rmsd 2.94220e-06 DD step 39439999 vol min/aver 0.320 load imb.: force 12.5% pme mesh/force 1.034 Step Time 39440000 78880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43579e+03 2.47290e+04 1.80335e+04 1.86850e+02 3.45951e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61785e+04 -2.60172e+03 -2.59202e+05 6.61350e+02 -1.44119e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61883e+04 -8.79310e+04 1.41256e+06 3.00752e+02 2.91890e+01 Constr. rmsd 3.17104e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39440999 vol min/aver 0.339! load imb.: force 27.3% pme mesh/force 0.985 Step Time 39441000 78882.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59086e+03 2.45753e+04 1.79750e+04 1.84399e+02 3.37776e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60897e+04 -2.08337e+03 -2.59491e+05 5.75201e+02 -1.44206e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58781e+04 -8.83277e+04 1.41254e+06 2.99092e+02 -1.53490e+02 Constr. rmsd 3.03060e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39441999 vol min/aver 0.343! load imb.: force 13.0% pme mesh/force 1.071 Step Time 39442000 78884.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48463e+03 2.46136e+04 1.78053e+04 1.98654e+02 3.51447e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62019e+04 -2.49565e+03 -2.59753e+05 5.69399e+02 -1.44860e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46543e+04 -9.02061e+04 1.41272e+06 2.92541e+02 1.98347e+02 Constr. rmsd 3.04812e-06 DD step 39442999 vol min/aver 0.309 load imb.: force 7.3% pme mesh/force 1.109 Step Time 39443000 78886.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36603e+03 2.45427e+04 1.78469e+04 1.88340e+02 3.41660e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60876e+04 -2.35485e+03 -2.59693e+05 6.18069e+02 -1.44981e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55053e+04 -8.94761e+04 1.41272e+06 2.97096e+02 1.91313e+02 Constr. rmsd 2.98045e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39443999 vol min/aver 0.314! load imb.: force 12.5% pme mesh/force 1.069 Step Time 39444000 78888.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43020e+03 2.41553e+04 1.76730e+04 1.89898e+02 3.44773e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64076e+04 -2.65312e+03 -2.59218e+05 5.69176e+02 -1.44998e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49689e+04 -9.00296e+04 1.41269e+06 2.94225e+02 2.36961e+02 Constr. rmsd 3.01691e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39444999 vol min/aver 0.313! load imb.: force 9.7% pme mesh/force 1.095 Step Time 39445000 78890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52705e+03 2.45869e+04 1.79859e+04 1.40211e+02 3.47139e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62677e+04 -2.04930e+03 -2.59893e+05 5.96858e+02 -1.44366e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53831e+04 -8.89828e+04 1.41270e+06 2.96442e+02 2.02601e+02 Constr. rmsd 3.06292e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39445999 vol min/aver 0.332! load imb.: force 13.8% pme mesh/force 1.094 Step Time 39446000 78892.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42786e+03 2.42776e+04 1.77909e+04 1.66418e+02 3.33406e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61418e+04 -2.44499e+03 -2.59354e+05 5.77632e+02 -1.45083e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47139e+04 -9.03689e+04 1.41265e+06 2.92860e+02 2.65966e+02 Constr. rmsd 2.85129e-06 DD step 39446999 vol min/aver 0.294 load imb.: force 10.0% pme mesh/force 1.069 Step Time 39447000 78894.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47937e+03 2.46098e+04 1.77185e+04 1.65213e+02 3.46453e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60670e+04 -2.56381e+03 -2.59385e+05 5.89688e+02 -1.44855e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53702e+04 -8.94849e+04 1.41266e+06 2.96373e+02 4.29814e+02 Constr. rmsd 2.88397e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39447999 vol min/aver 0.315! load imb.: force 15.5% pme mesh/force 1.073 Step Time 39448000 78896.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45822e+03 2.38126e+04 1.77014e+04 1.67691e+02 3.48977e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64205e+04 -2.00726e+03 -2.60067e+05 6.20820e+02 -1.45404e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45613e+04 -9.08424e+04 1.41252e+06 2.92043e+02 3.13214e+02 Constr. rmsd 2.97341e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39448999 vol min/aver 0.275! load imb.: force 11.8% pme mesh/force 1.062 Step Time 39449000 78898.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51811e+03 2.42787e+04 1.79797e+04 1.84937e+02 3.51571e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62645e+04 -2.68645e+03 -2.59272e+05 5.96378e+02 -1.44621e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51305e+04 -8.94904e+04 1.41268e+06 2.95090e+02 -1.30981e+02 Constr. rmsd 2.98830e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39449999 vol min/aver 0.293! load imb.: force 12.3% pme mesh/force 1.095 Step Time 39450000 78900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46354e+03 2.45510e+04 1.78968e+04 1.80747e+02 3.44194e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65590e+04 -1.81714e+03 -2.59833e+05 6.17223e+02 -1.43940e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54345e+04 -8.85054e+04 1.41270e+06 2.96717e+02 -2.22172e+01 Constr. rmsd 3.08212e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39450999 vol min/aver 0.295! load imb.: force 17.3% pme mesh/force 1.084 Step Time 39451000 78902.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51277e+03 2.44116e+04 1.77782e+04 1.93397e+02 3.46885e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62309e+04 -2.84066e+03 -2.58685e+05 5.80552e+02 -1.44349e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55986e+04 -8.87507e+04 1.41267e+06 2.97596e+02 -4.53092e+02 Constr. rmsd 2.98318e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39451999 vol min/aver 0.306! load imb.: force 8.6% pme mesh/force 1.146 Step Time 39452000 78904.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54659e+03 2.43975e+04 1.79839e+04 2.37590e+02 3.38843e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63366e+04 -1.78315e+03 -2.59475e+05 6.05308e+02 -1.43763e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63437e+04 -8.74190e+04 1.41265e+06 3.01584e+02 5.33429e+02 Constr. rmsd 3.07599e-06 DD step 39452999 vol min/aver 0.297 load imb.: force 16.0% pme mesh/force 1.119 Step Time 39453000 78906.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53100e+03 2.46922e+04 1.77398e+04 1.71879e+02 3.49951e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64405e+04 -2.27517e+03 -2.59027e+05 5.87475e+02 -1.43640e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57206e+04 -8.79196e+04 1.41282e+06 2.98249e+02 2.06731e+02 Constr. rmsd 2.86104e-06 DD step 39453999 vol min/aver 0.263 load imb.: force 9.8% pme mesh/force 1.115 Step Time 39454000 78908.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56913e+03 2.44644e+04 1.78219e+04 1.90515e+02 3.45512e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63732e+04 -2.76276e+03 -2.59638e+05 6.21512e+02 -1.44905e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51603e+04 -8.97443e+04 1.41297e+06 2.95250e+02 2.53372e+02 Constr. rmsd 2.95311e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39454999 vol min/aver 0.270! load imb.: force 12.3% pme mesh/force 1.081 Step Time 39455000 78910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45106e+03 2.44434e+04 1.77459e+04 1.90487e+02 3.36275e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63120e+04 -2.88971e+03 -2.59109e+05 6.14231e+02 -1.44879e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56398e+04 -8.92390e+04 1.41289e+06 2.97816e+02 3.15833e+01 Constr. rmsd 2.94483e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39455999 vol min/aver 0.282! load imb.: force 8.9% pme mesh/force 1.104 Step Time 39456000 78912.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60631e+03 2.39729e+04 1.80304e+04 1.86244e+02 3.37007e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62713e+04 -2.20696e+03 -2.59961e+05 5.93907e+02 -1.45136e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52521e+04 -8.98843e+04 1.41292e+06 2.95741e+02 -1.63515e+02 Constr. rmsd 2.97529e-06 DD step 39456999 vol min/aver 0.286 load imb.: force 11.6% pme mesh/force 1.093 Step Time 39457000 78914.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41549e+03 2.40986e+04 1.78541e+04 1.71723e+02 3.47230e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64125e+04 -2.32693e+03 -2.59798e+05 6.24763e+02 -1.45076e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53988e+04 -8.96770e+04 1.41296e+06 2.96526e+02 -2.28503e+02 Constr. rmsd 3.05740e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39457999 vol min/aver 0.311! load imb.: force 10.5% pme mesh/force 1.116 Step Time 39458000 78916.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46376e+03 2.43785e+04 1.78909e+04 1.86204e+02 3.43738e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61120e+04 -2.70372e+03 -2.58573e+05 6.19195e+02 -1.44189e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51703e+04 -8.90186e+04 1.41302e+06 2.95303e+02 4.53111e+02 Constr. rmsd 2.96213e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39458999 vol min/aver 0.312! load imb.: force 9.3% pme mesh/force 1.069 Step Time 39459000 78918.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51433e+03 2.41925e+04 1.79451e+04 2.19733e+02 3.44695e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62074e+04 -2.50215e+03 -2.59537e+05 6.37532e+02 -1.44876e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47927e+04 -9.00831e+04 1.41292e+06 2.93282e+02 9.62975e+01 Constr. rmsd 2.97623e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39459999 vol min/aver 0.312! load imb.: force 9.4% pme mesh/force 1.074 Step Time 39460000 78920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53558e+03 2.44089e+04 1.77985e+04 2.20969e+02 3.36279e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62518e+04 -2.46930e+03 -2.60072e+05 5.92862e+02 -1.45370e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56246e+04 -8.97454e+04 1.41312e+06 2.97735e+02 2.65218e+02 Constr. rmsd 3.04069e-06 DD step 39460999 vol min/aver 0.313 load imb.: force 11.8% pme mesh/force 1.108 Step Time 39461000 78922.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59606e+03 2.43088e+04 1.77534e+04 2.03277e+02 3.37765e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64046e+04 -2.91977e+03 -2.59250e+05 5.88101e+02 -1.44938e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46912e+04 -9.02469e+04 1.41311e+06 2.92739e+02 -4.89670e+02 Constr. rmsd 2.96828e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39461999 vol min/aver 0.322! load imb.: force 8.8% pme mesh/force 1.083 Step Time 39462000 78924.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38123e+03 2.44933e+04 1.79399e+04 1.88456e+02 3.41178e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63072e+04 -2.60849e+03 -2.59269e+05 6.02736e+02 -1.44553e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55290e+04 -8.90239e+04 1.41322e+06 2.97223e+02 -1.68654e+02 Constr. rmsd 2.98489e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39462999 vol min/aver 0.326! load imb.: force 13.0% pme mesh/force 1.123 Step Time 39463000 78926.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40481e+03 2.47903e+04 1.78596e+04 1.91081e+02 3.40277e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66689e+04 -2.93650e+03 -2.58807e+05 6.08200e+02 -1.43818e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57197e+04 -8.80981e+04 1.41326e+06 2.98244e+02 -3.29533e+02 Constr. rmsd 3.04213e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39463999 vol min/aver 0.299! load imb.: force 9.0% pme mesh/force 1.096 Step Time 39464000 78928.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40706e+03 2.44839e+04 1.80603e+04 1.82508e+02 3.47869e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64252e+04 -1.79543e+03 -2.60028e+05 6.09022e+02 -1.44176e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50921e+04 -8.90841e+04 1.41315e+06 2.94885e+02 4.51685e+02 Constr. rmsd 2.99821e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39464999 vol min/aver 0.316! load imb.: force 11.2% pme mesh/force 1.107 Step Time 39465000 78930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41598e+03 2.37790e+04 1.81497e+04 2.01334e+02 3.48258e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62721e+04 -2.69614e+03 -2.59849e+05 6.26027e+02 -1.45619e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49290e+04 -9.06895e+04 1.41321e+06 2.94012e+02 -2.80210e+02 Constr. rmsd 3.07306e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39465999 vol min/aver 0.324! load imb.: force 15.0% pme mesh/force 1.083 Step Time 39466000 78932.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68537e+03 2.44491e+04 1.80710e+04 1.68889e+02 3.53839e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60403e+04 -2.33345e+03 -2.59777e+05 6.13580e+02 -1.44544e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47082e+04 -8.98359e+04 1.41330e+06 2.92830e+02 -1.25706e+02 Constr. rmsd 3.07302e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39466999 vol min/aver 0.339! load imb.: force 12.0% pme mesh/force 1.152 Step Time 39467000 78934.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21296e+03 2.39170e+04 1.78640e+04 1.77961e+02 3.49397e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61369e+04 -2.78274e+03 -2.59626e+05 5.86901e+02 -1.46020e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46227e+04 -9.13969e+04 1.41356e+06 2.92372e+02 5.25516e+02 Constr. rmsd 3.08370e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39467999 vol min/aver 0.341! load imb.: force 9.3% pme mesh/force 1.116 Step Time 39468000 78936.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60449e+03 2.38559e+04 1.80096e+04 1.82601e+02 3.44813e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60558e+04 -2.34608e+03 -2.60186e+05 6.11616e+02 -1.45764e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46512e+04 -9.11132e+04 1.41368e+06 2.92525e+02 -2.28285e+01 Constr. rmsd 2.93948e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39468999 vol min/aver 0.322! load imb.: force 10.4% pme mesh/force 1.088 Step Time 39469000 78938.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42914e+03 2.42613e+04 1.79104e+04 1.80182e+02 3.33861e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59610e+04 -2.53630e+03 -2.59015e+05 6.27724e+02 -1.44843e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51904e+04 -8.96523e+04 1.41366e+06 2.95411e+02 -2.20689e+02 Constr. rmsd 2.92669e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39469999 vol min/aver 0.310! load imb.: force 12.3% pme mesh/force 1.096 Step Time 39470000 78940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47663e+03 2.48859e+04 1.81089e+04 1.57192e+02 3.38463e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59482e+04 -2.07838e+03 -2.59353e+05 5.97790e+02 -1.43873e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54082e+04 -8.84645e+04 1.41353e+06 2.96577e+02 -2.20895e+02 Constr. rmsd 2.95980e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39470999 vol min/aver 0.325! load imb.: force 9.4% pme mesh/force 1.109 Step Time 39471000 78942.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57781e+03 2.46500e+04 1.81409e+04 1.83145e+02 3.39808e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56751e+04 -2.19854e+03 -2.59008e+05 6.20361e+02 -1.43961e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57915e+04 -8.81700e+04 1.41363e+06 2.98628e+02 -1.87289e+02 Constr. rmsd 3.04111e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39471999 vol min/aver 0.328! load imb.: force 10.4% pme mesh/force 1.125 Step Time 39472000 78944.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40196e+03 2.41174e+04 1.80410e+04 1.79603e+02 3.60124e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61610e+04 -3.18561e+03 -2.57828e+05 5.95402e+02 -1.43916e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48070e+04 -8.91093e+04 1.41355e+06 2.93359e+02 -2.77003e+02 Constr. rmsd 3.04365e-06 DD step 39472999 vol min/aver 0.316 load imb.: force 20.0% pme mesh/force 1.041 Step Time 39473000 78946.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40793e+03 2.42144e+04 1.80850e+04 1.93253e+02 3.41781e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60238e+04 -2.92354e+03 -2.58124e+05 6.10133e+02 -1.44095e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54581e+04 -8.86372e+04 1.41361e+06 2.96844e+02 -3.04118e+02 Constr. rmsd 3.07718e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39473999 vol min/aver 0.332! load imb.: force 11.9% pme mesh/force 1.068 Step Time 39474000 78948.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47031e+03 2.42665e+04 1.79655e+04 1.84895e+02 3.42458e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58980e+04 -1.95776e+03 -2.59663e+05 6.29125e+02 -1.44781e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56973e+04 -8.90842e+04 1.41374e+06 2.98124e+02 -1.33077e+02 Constr. rmsd 3.03059e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39474999 vol min/aver 0.338! load imb.: force 11.4% pme mesh/force 1.078 Step Time 39475000 78950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53206e+03 2.43383e+04 1.79136e+04 2.12308e+02 3.51917e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59993e+04 -2.53932e+03 -2.59060e+05 6.22617e+02 -1.44462e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49180e+04 -8.95439e+04 1.41393e+06 2.93953e+02 4.19598e+02 Constr. rmsd 2.96155e-06 DD step 39475999 vol min/aver 0.342 load imb.: force 11.7% pme mesh/force 1.125 Step Time 39476000 78952.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45641e+03 2.45655e+04 1.79966e+04 1.97125e+02 3.37268e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59102e+04 -2.21194e+03 -2.59195e+05 6.11956e+02 -1.44296e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51799e+04 -8.91165e+04 1.41381e+06 2.95355e+02 -1.16474e+02 Constr. rmsd 2.90317e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39476999 vol min/aver 0.341! load imb.: force 12.5% pme mesh/force 1.089 Step Time 39477000 78954.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69628e+03 2.44690e+04 1.79634e+04 1.82346e+02 3.52553e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59738e+04 -1.99087e+03 -2.58952e+05 6.12746e+02 -1.43520e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60039e+04 -8.75159e+04 1.41388e+06 2.99765e+02 -2.62437e+00 Constr. rmsd 2.97510e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39477999 vol min/aver 0.341! load imb.: force 11.7% pme mesh/force 1.061 Step Time 39478000 78956.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52311e+03 2.44889e+04 1.77330e+04 1.71243e+02 3.41950e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58080e+04 -2.23502e+03 -2.58801e+05 6.45365e+02 -1.44247e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60209e+04 -8.82259e+04 1.41392e+06 2.99856e+02 2.23533e+02 Constr. rmsd 3.08451e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39478999 vol min/aver 0.331! load imb.: force 11.4% pme mesh/force 1.077 Step Time 39479000 78958.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64564e+03 2.43221e+04 1.80793e+04 1.96782e+02 3.43881e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60519e+04 -2.63437e+03 -2.58138e+05 6.34566e+02 -1.43404e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54320e+04 -8.79718e+04 1.41399e+06 2.96704e+02 -4.53352e+02 Constr. rmsd 3.12024e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39479999 vol min/aver 0.319! load imb.: force 12.5% pme mesh/force 1.094 Step Time 39480000 78960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44296e+03 2.45070e+04 1.76839e+04 1.75925e+02 3.46242e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62242e+04 -2.96589e+03 -2.57916e+05 6.71612e+02 -1.43713e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49571e+04 -8.87563e+04 1.41401e+06 2.94162e+02 9.25280e+00 Constr. rmsd 3.03883e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39480999 vol min/aver 0.333! load imb.: force 14.4% pme mesh/force 1.117 Step Time 39481000 78962.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64208e+03 2.45349e+04 1.78550e+04 1.82167e+02 3.38267e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62585e+04 -1.78682e+03 -2.59399e+05 6.17757e+02 -1.43712e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58123e+04 -8.79000e+04 1.41393e+06 2.98740e+02 6.51888e+01 Constr. rmsd 3.00847e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39481999 vol min/aver 0.344! load imb.: force 13.1% pme mesh/force 1.112 Step Time 39482000 78964.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57569e+03 2.41369e+04 1.78225e+04 2.01164e+02 3.31409e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61130e+04 -2.69489e+03 -2.58241e+05 5.99985e+02 -1.44172e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54694e+04 -8.87031e+04 1.41391e+06 2.96904e+02 -8.77822e+00 Constr. rmsd 3.01946e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39482999 vol min/aver 0.322! load imb.: force 8.6% pme mesh/force 1.093 Step Time 39483000 78966.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50520e+03 2.44816e+04 1.79240e+04 1.46501e+02 3.40265e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59661e+04 -2.22382e+03 -2.59004e+05 6.31844e+02 -1.44170e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50738e+04 -8.90958e+04 1.41395e+06 2.94787e+02 -4.64714e+02 Constr. rmsd 3.00518e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39483999 vol min/aver 0.327! load imb.: force 12.6% pme mesh/force 1.112 Step Time 39484000 78968.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62063e+03 2.40677e+04 1.79638e+04 2.02473e+02 3.43930e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63839e+04 -1.84443e+03 -2.59541e+05 6.17177e+02 -1.44091e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53105e+04 -8.87803e+04 1.41400e+06 2.96054e+02 1.53871e+02 Constr. rmsd 2.99747e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39484999 vol min/aver 0.332! load imb.: force 11.2% pme mesh/force 1.097 Step Time 39485000 78970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63692e+03 2.46171e+04 1.78756e+04 1.80612e+02 3.33297e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61815e+04 -3.15577e+03 -2.57423e+05 6.67230e+02 -1.43087e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58767e+04 -8.72105e+04 1.41399e+06 2.99084e+02 -5.43273e+02 Constr. rmsd 2.99897e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39485999 vol min/aver 0.324! load imb.: force 15.3% pme mesh/force 1.116 Step Time 39486000 78972.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62743e+03 2.46528e+04 1.80834e+04 1.82297e+02 3.45817e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61372e+04 -2.67595e+03 -2.58158e+05 5.96659e+02 -1.43095e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54144e+04 -8.76810e+04 1.41407e+06 2.96610e+02 -3.53106e+01 Constr. rmsd 2.97761e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39486999 vol min/aver 0.337! load imb.: force 9.9% pme mesh/force 1.117 Step Time 39487000 78974.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42053e+03 2.41407e+04 1.78394e+04 1.88739e+02 3.45660e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63023e+04 -2.48621e+03 -2.58311e+05 6.07619e+02 -1.43842e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56039e+04 -8.82377e+04 1.41410e+06 2.97624e+02 3.81016e+02 Constr. rmsd 3.01930e-06 DD step 39487999 vol min/aver 0.329 load imb.: force 9.4% pme mesh/force 1.056 Step Time 39488000 78976.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48310e+03 2.42090e+04 1.78883e+04 1.82565e+02 3.51672e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61410e+04 -2.69622e+03 -2.59039e+05 6.18961e+02 -1.44696e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52597e+04 -8.94362e+04 1.41440e+06 2.95782e+02 -8.75444e+01 Constr. rmsd 3.05900e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39488999 vol min/aver 0.319! load imb.: force 10.5% pme mesh/force 1.071 Step Time 39489000 78978.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52667e+03 2.45759e+04 1.78122e+04 1.58300e+02 3.47106e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62873e+04 -2.23438e+03 -2.59856e+05 6.13088e+02 -1.44646e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50287e+04 -8.96175e+04 1.41453e+06 2.94545e+02 5.09752e+02 Constr. rmsd 2.94778e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39489999 vol min/aver 0.340! load imb.: force 14.3% pme mesh/force 1.091 Step Time 39490000 78980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48875e+03 2.39747e+04 1.80836e+04 2.06554e+02 3.42875e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61274e+04 -2.65079e+03 -2.59407e+05 6.02362e+02 -1.45146e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52380e+04 -8.99078e+04 1.41453e+06 2.95666e+02 2.26068e+02 Constr. rmsd 3.15895e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39490999 vol min/aver 0.322! load imb.: force 10.7% pme mesh/force 1.041 Step Time 39491000 78982.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39027e+03 2.40972e+04 1.79781e+04 1.76423e+02 3.38406e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59655e+04 -2.35686e+03 -2.59804e+05 5.67163e+02 -1.45602e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54180e+04 -9.01843e+04 1.41435e+06 2.96629e+02 -7.12503e+01 Constr. rmsd 2.98502e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39491999 vol min/aver 0.339! load imb.: force 10.3% pme mesh/force 1.079 Step Time 39492000 78984.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35016e+03 2.42093e+04 1.80147e+04 2.06107e+02 3.47342e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62946e+04 -2.16968e+03 -2.59908e+05 5.95245e+02 -1.44934e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50110e+04 -8.99231e+04 1.41449e+06 2.94450e+02 3.45394e+02 Constr. rmsd 2.88023e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39492999 vol min/aver 0.334! load imb.: force 13.1% pme mesh/force 1.101 Step Time 39493000 78986.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61589e+03 2.45410e+04 1.80223e+04 1.88213e+02 3.40729e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57124e+04 -1.84242e+03 -2.59456e+05 6.13666e+02 -1.44198e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50838e+04 -8.91143e+04 1.41447e+06 2.94840e+02 5.65713e+01 Constr. rmsd 3.09073e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39493999 vol min/aver 0.317! load imb.: force 13.5% pme mesh/force 1.097 Step Time 39494000 78988.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50311e+03 2.44683e+04 1.79032e+04 1.81806e+02 3.39157e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59942e+04 -1.51813e+03 -2.60160e+05 6.48032e+02 -1.44588e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50062e+04 -8.95821e+04 1.41444e+06 2.94425e+02 2.67053e+02 Constr. rmsd 3.01132e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39494999 vol min/aver 0.326! load imb.: force 16.4% pme mesh/force 1.048 Step Time 39495000 78990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60851e+03 2.44748e+04 1.81073e+04 1.79253e+02 3.43244e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57746e+04 -2.25998e+03 -2.58931e+05 6.35019e+02 -1.43979e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53901e+04 -8.85892e+04 1.41446e+06 2.96480e+02 1.38568e+00 Constr. rmsd 3.14029e-06 DD step 39495999 vol min/aver 0.340 load imb.: force 12.0% pme mesh/force 1.076 Step Time 39496000 78992.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44329e+03 2.44193e+04 1.81110e+04 2.04082e+02 3.34027e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58123e+04 -1.69433e+03 -2.59344e+05 5.83072e+02 -1.44126e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57158e+04 -8.84097e+04 1.41454e+06 2.98223e+02 7.29409e+00 Constr. rmsd 3.03560e-06 DD step 39496999 vol min/aver 0.339 load imb.: force 9.7% pme mesh/force 1.078 Step Time 39497000 78994.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50747e+03 2.45659e+04 1.80530e+04 1.78374e+02 3.55917e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61890e+04 -2.59833e+03 -2.58593e+05 6.14468e+02 -1.43524e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54557e+04 -8.80681e+04 1.41477e+06 2.96831e+02 -4.18813e+01 Constr. rmsd 3.01084e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39497999 vol min/aver 0.330! load imb.: force 11.7% pme mesh/force 1.092 Step Time 39498000 78996.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49162e+03 2.46095e+04 1.79376e+04 1.87925e+02 3.46073e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59738e+04 -2.98370e+03 -2.57990e+05 5.85986e+02 -1.43727e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48104e+04 -8.89165e+04 1.41458e+06 2.93376e+02 -1.31116e+02 Constr. rmsd 2.93985e-06 DD step 39498999 vol min/aver 0.325 load imb.: force 12.2% pme mesh/force 1.057 Step Time 39499000 78998.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32857e+03 2.46960e+04 1.78599e+04 2.05164e+02 3.41913e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60500e+04 -2.19303e+03 -2.59839e+05 6.01664e+02 -1.44871e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54058e+04 -8.94655e+04 1.41481e+06 2.96564e+02 6.87427e+01 Constr. rmsd 3.04308e-06 DD step 39499999 vol min/aver 0.333 load imb.: force 10.3% pme mesh/force 1.051 Step Time 39500000 79000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47371e+03 2.42515e+04 1.79790e+04 2.22705e+02 3.47721e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61557e+04 -2.24745e+03 -2.59620e+05 6.04191e+02 -1.44704e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57013e+04 -8.90026e+04 1.41495e+06 2.98145e+02 2.22835e+02 Constr. rmsd 3.13323e-06 DD step 39500999 vol min/aver 0.319 load imb.: force 9.7% pme mesh/force 1.084 Step Time 39501000 79002.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66136e+03 2.41208e+04 1.79695e+04 1.85743e+02 3.40912e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60472e+04 -2.30077e+03 -2.60064e+05 5.64092e+02 -1.45407e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54828e+04 -8.99239e+04 1.41493e+06 2.96976e+02 2.59277e+02 Constr. rmsd 3.03649e-06 DD step 39501999 vol min/aver 0.305 load imb.: force 15.5% pme mesh/force 1.072 Step Time 39502000 79004.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41395e+03 2.44088e+04 1.79208e+04 2.18148e+02 3.49716e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61521e+04 -2.81760e+03 -2.58834e+05 5.98031e+02 -1.44442e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58369e+04 -8.86051e+04 1.41481e+06 2.98871e+02 2.42421e+02 Constr. rmsd 2.86623e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39502999 vol min/aver 0.301! load imb.: force 11.6% pme mesh/force 1.038 Step Time 39503000 79006.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47552e+03 2.42517e+04 1.79971e+04 1.87305e+02 3.44947e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61930e+04 -2.43103e+03 -2.59115e+05 6.46127e+02 -1.44346e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56900e+04 -8.86561e+04 1.41505e+06 2.98085e+02 3.78836e+02 Constr. rmsd 2.96884e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39503999 vol min/aver 0.321! load imb.: force 11.7% pme mesh/force 1.085 Step Time 39504000 79008.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48096e+03 2.45098e+04 1.79008e+04 1.78048e+02 3.31643e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62170e+04 -2.67380e+03 -2.58299e+05 6.02942e+02 -1.43767e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53672e+04 -8.83998e+04 1.41495e+06 2.96357e+02 -2.71149e+02 Constr. rmsd 3.02436e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39504999 vol min/aver 0.318! load imb.: force 15.6% pme mesh/force 1.085 Step Time 39505000 79010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56467e+03 2.45495e+04 1.77423e+04 1.74224e+02 3.39617e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61728e+04 -3.14402e+03 -2.57924e+05 6.00023e+02 -1.43869e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58405e+04 -8.80280e+04 1.41490e+06 2.98891e+02 1.42297e+02 Constr. rmsd 2.87951e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39505999 vol min/aver 0.343! load imb.: force 10.7% pme mesh/force 1.044 Step Time 39506000 79012.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62592e+03 2.46568e+04 1.77405e+04 1.89802e+02 3.38146e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61472e+04 -2.07554e+03 -2.58783e+05 6.45206e+02 -1.43471e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50636e+04 -8.84075e+04 1.41494e+06 2.94732e+02 -1.36997e+02 Constr. rmsd 2.93166e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39506999 vol min/aver 0.325! load imb.: force 13.6% pme mesh/force 1.095 Step Time 39507000 79014.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52405e+03 2.43736e+04 1.78450e+04 2.27395e+02 3.36333e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61057e+04 -3.02333e+03 -2.57979e+05 6.22201e+02 -1.43941e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54958e+04 -8.84453e+04 1.41483e+06 2.97045e+02 -5.06252e+02 Constr. rmsd 2.98491e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39507999 vol min/aver 0.329! load imb.: force 14.1% pme mesh/force 1.065 Step Time 39508000 79016.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62496e+03 2.41223e+04 1.78367e+04 1.81030e+02 3.44848e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62751e+04 -2.47332e+03 -2.58650e+05 6.75200e+02 -1.43960e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53232e+04 -8.86366e+04 1.41486e+06 2.96121e+02 -3.70917e+02 Constr. rmsd 2.99253e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 39508999 vol min/aver 0.350! load imb.: force 12.0% pme mesh/force 1.064 Step Time 39509000 79018.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55233e+03 2.42218e+04 1.78851e+04 1.54808e+02 3.43865e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59840e+04 -2.18897e+03 -2.58913e+05 6.22202e+02 -1.44243e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55977e+04 -8.86451e+04 1.41502e+06 2.97591e+02 4.17978e+02 Constr. rmsd 2.92233e-06 DD step 39509999 vol min/aver 0.344 load imb.: force 11.2% pme mesh/force 1.117 Step Time 39510000 79020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42995e+03 2.44171e+04 1.81310e+04 1.91763e+02 3.44612e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60257e+04 -2.51113e+03 -2.58477e+05 6.50737e+02 -1.43696e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51569e+04 -8.85391e+04 1.41503e+06 2.95231e+02 1.53879e+02 Constr. rmsd 3.13495e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39510999 vol min/aver 0.354! load imb.: force 11.0% pme mesh/force 1.092 Step Time 39511000 79022.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31340e+03 2.47099e+04 1.79599e+04 1.89663e+02 3.42051e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61734e+04 -1.65924e+03 -2.59601e+05 6.28603e+02 -1.43864e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52219e+04 -8.86425e+04 1.41512e+06 2.95579e+02 1.57484e+02 Constr. rmsd 2.98551e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 39511999 vol min/aver 0.344! load imb.: force 16.4% pme mesh/force 1.095 Step Time 39512000 79024.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42170e+03 2.40388e+04 1.77142e+04 2.24177e+02 3.47189e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61736e+04 -3.12035e+03 -2.57557e+05 6.17640e+02 -1.44016e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.40886e+04 -8.99269e+04 1.41516e+06 2.89513e+02 -2.59062e+02 Constr. rmsd 2.95516e-06 DD step 39512999 vol min/aver 0.343 load imb.: force 11.9% pme mesh/force 1.110 Step Time 39513000 79026.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33539e+03 2.43005e+04 1.80770e+04 1.62082e+02 3.49337e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62968e+04 -2.93005e+03 -2.58849e+05 6.24444e+02 -1.44489e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55828e+04 -8.89065e+04 1.41526e+06 2.97511e+02 -2.12040e+02 Constr. rmsd 3.02706e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 39513999 vol min/aver 0.331! load imb.: force 11.9% pme mesh/force 1.049 Step Time 39514000 79028.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56686e+03 2.48756e+04 1.79529e+04 1.78564e+02 3.40406e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62243e+04 -2.15200e+03 -2.59245e+05 6.47896e+02 -1.43547e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51981e+04 -8.83492e+04 1.41530e+06 2.95452e+02 3.73593e+02 Constr. rmsd 2.94325e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39514999 vol min/aver 0.325! load imb.: force 10.6% pme mesh/force 1.106 Step Time 39515000 79030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51906e+03 2.45633e+04 1.79884e+04 1.53585e+02 3.38475e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60543e+04 -2.29887e+03 -2.59539e+05 6.07929e+02 -1.44566e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50091e+04 -8.95574e+04 1.41536e+06 2.94441e+02 3.78875e+00 Constr. rmsd 2.94516e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39515999 vol min/aver 0.328! load imb.: force 13.5% pme mesh/force 1.088 Step Time 39516000 79032.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55486e+03 2.42307e+04 1.78552e+04 2.27500e+02 3.45101e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63600e+04 -1.49606e+03 -2.60280e+05 6.32768e+02 -1.44464e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50463e+04 -8.94174e+04 1.41524e+06 2.94640e+02 -4.06551e+02 Constr. rmsd 3.16477e-06 DD step 39516999 vol min/aver 0.324 load imb.: force 10.5% pme mesh/force 1.067 Step Time 39517000 79034.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53010e+03 2.46143e+04 1.78967e+04 1.84252e+02 3.47443e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60595e+04 -2.06336e+03 -2.59222e+05 6.47780e+02 -1.43879e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54893e+04 -8.83892e+04 1.41542e+06 2.97011e+02 6.88485e+01 Constr. rmsd 3.00062e-06 DD step 39517999 vol min/aver 0.332 load imb.: force 11.6% pme mesh/force 1.058 Step Time 39518000 79036.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42964e+03 2.46991e+04 1.79121e+04 1.67920e+02 3.45017e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61930e+04 -1.92486e+03 -2.59164e+05 6.70134e+02 -1.43567e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55167e+04 -8.80503e+04 1.41548e+06 2.97158e+02 2.96577e+02 Constr. rmsd 3.02522e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39518999 vol min/aver 0.327! load imb.: force 10.9% pme mesh/force 1.082 Step Time 39519000 79038.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50243e+03 2.47414e+04 1.81009e+04 1.91174e+02 3.52245e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60753e+04 -1.73412e+03 -2.59357e+05 6.32463e+02 -1.43325e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59611e+04 -8.73635e+04 1.41535e+06 2.99536e+02 5.63992e+02 Constr. rmsd 3.04109e-06 DD step 39519999 vol min/aver 0.320 load imb.: force 12.7% pme mesh/force 1.098 Step Time 39520000 79040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72483e+03 2.48552e+04 1.81229e+04 2.09648e+02 3.27231e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61489e+04 -2.67967e+03 -2.58188e+05 6.26280e+02 -1.42908e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63971e+04 -8.65105e+04 1.41521e+06 3.01870e+02 -4.90195e+02 Constr. rmsd 3.01091e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 39520999 vol min/aver 0.337! load imb.: force 12.1% pme mesh/force 1.073 Step Time 39521000 79042.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47855e+03 2.44437e+04 1.79222e+04 2.21283e+02 3.52163e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63576e+04 -2.47804e+03 -2.58942e+05 6.18243e+02 -1.43857e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55075e+04 -8.83493e+04 1.41537e+06 2.97108e+02 2.68401e+02 Constr. rmsd 2.91942e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39521999 vol min/aver 0.335! load imb.: force 7.8% pme mesh/force 1.103 Step Time 39522000 79044.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37018e+03 2.45293e+04 1.80672e+04 2.00396e+02 3.50774e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61513e+04 -3.03987e+03 -2.58347e+05 6.51810e+02 -1.43909e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48613e+04 -8.90477e+04 1.41524e+06 2.93649e+02 -5.87913e+02 Constr. rmsd 2.98698e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39522999 vol min/aver 0.333! load imb.: force 11.2% pme mesh/force 1.114 Step Time 39523000 79046.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53325e+03 2.43487e+04 1.80736e+04 1.94301e+02 3.50921e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65041e+04 -2.00840e+03 -2.59366e+05 6.42773e+02 -1.43568e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57203e+04 -8.78478e+04 1.41542e+06 2.98247e+02 5.07813e+01 Constr. rmsd 3.06267e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 39523999 vol min/aver 0.324! load imb.: force 11.9% pme mesh/force 1.076 Step Time 39524000 79048.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41264e+03 2.41622e+04 1.78420e+04 2.07529e+02 3.48761e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66080e+04 -2.49614e+03 -2.59094e+05 6.28723e+02 -1.44241e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49942e+04 -8.92472e+04 1.41536e+06 2.94361e+02 -1.30528e+02 Constr. rmsd 2.90321e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39524999 vol min/aver 0.334! load imb.: force 10.9% pme mesh/force 1.092 Step Time 39525000 79050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.84762e+03 2.43048e+04 1.79260e+04 1.88471e+02 3.54733e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66035e+04 -2.15185e+03 -2.59656e+05 6.44279e+02 -1.43746e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55657e+04 -8.81805e+04 1.41572e+06 2.97420e+02 2.71227e+02 Constr. rmsd 2.87817e-06 DD step 39525999 vol min/aver 0.338 load imb.: force 9.4% pme mesh/force 1.128 Step Time 39526000 79052.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52444e+03 2.39158e+04 1.80679e+04 1.99628e+02 3.56434e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64212e+04 -1.73757e+03 -2.59757e+05 6.00731e+02 -1.44201e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55615e+04 -8.86391e+04 1.41569e+06 2.97397e+02 5.85673e+02 Constr. rmsd 2.99358e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 39526999 vol min/aver 0.334! load imb.: force 20.3% pme mesh/force 1.047 Step Time 39527000 79054.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58952e+03 2.44052e+04 1.78198e+04 1.64497e+02 3.49099e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64228e+04 -2.13104e+03 -2.59864e+05 6.07596e+02 -1.44495e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58390e+04 -8.86560e+04 1.41584e+06 2.98883e+02 7.39609e+01 Constr. rmsd 3.09441e-06 DD step 39527999 vol min/aver 0.340 load imb.: force 8.9% pme mesh/force 1.117 Step Time 39528000 79056.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55138e+03 2.44840e+04 1.80156e+04 2.19611e+02 3.53415e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64490e+04 -1.99620e+03 -2.59911e+05 6.21982e+02 -1.44031e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53256e+04 -8.87056e+04 1.41571e+06 2.96134e+02 8.60070e+01 Constr. rmsd 2.98051e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39528999 vol min/aver 0.325! load imb.: force 10.4% pme mesh/force 1.114 Step Time 39529000 79058.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53407e+03 2.47122e+04 1.80231e+04 1.71215e+02 3.42883e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61450e+04 -2.40128e+03 -2.59419e+05 6.16946e+02 -1.44189e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50715e+04 -8.91170e+04 1.41561e+06 2.94774e+02 -2.26457e+02 Constr. rmsd 3.01106e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39529999 vol min/aver 0.324! load imb.: force 8.7% pme mesh/force 1.132 Step Time 39530000 79060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45274e+03 2.49360e+04 1.78334e+04 2.44121e+02 3.41162e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62887e+04 -2.39518e+03 -2.58813e+05 6.05791e+02 -1.43436e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58272e+04 -8.76083e+04 1.41565e+06 2.98819e+02 -3.96714e+01 Constr. rmsd 3.09149e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 39530999 vol min/aver 0.329! load imb.: force 9.1% pme mesh/force 1.121 Step Time 39531000 79062.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.79738e+03 2.44286e+04 1.78752e+04 2.21172e+02 3.31809e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60634e+04 -2.43090e+03 -2.58743e+05 6.10648e+02 -1.43859e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59825e+04 -8.78767e+04 1.41576e+06 2.99650e+02 -6.41262e+02 Constr. rmsd 3.16581e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39531999 vol min/aver 0.315! load imb.: force 10.3% pme mesh/force 1.133 Step Time 39532000 79064.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53908e+03 2.41747e+04 1.79936e+04 2.10725e+02 3.41785e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60568e+04 -1.78165e+03 -2.59784e+05 5.99406e+02 -1.44573e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50837e+04 -8.94898e+04 1.41597e+06 2.94840e+02 4.11431e+02 Constr. rmsd 2.97375e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39532999 vol min/aver 0.335! load imb.: force 8.5% pme mesh/force 1.091 Step Time 39533000 79066.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50164e+03 2.42155e+04 1.78351e+04 1.82279e+02 3.50702e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62075e+04 -2.16698e+03 -2.59119e+05 6.50760e+02 -1.44187e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52463e+04 -8.89404e+04 1.41592e+06 2.95710e+02 1.69963e-01 Constr. rmsd 2.97419e-06 DD step 39533999 vol min/aver 0.325 load imb.: force 11.8% pme mesh/force 1.077 Step Time 39534000 79068.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42803e+03 2.44207e+04 1.78981e+04 1.66027e+02 3.40334e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60816e+04 -2.57970e+03 -2.58897e+05 6.48918e+02 -1.44430e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53535e+04 -8.90763e+04 1.41587e+06 2.96284e+02 -2.35623e+02 Constr. rmsd 2.96225e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39534999 vol min/aver 0.296! load imb.: force 12.1% pme mesh/force 1.053 Step Time 39535000 79070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47675e+03 2.45119e+04 1.79261e+04 1.70938e+02 3.39172e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60006e+04 -2.48076e+03 -2.58081e+05 6.20844e+02 -1.43463e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57071e+04 -8.77557e+04 1.41603e+06 2.98177e+02 1.12914e+02 Constr. rmsd 3.26352e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39535999 vol min/aver 0.290! load imb.: force 11.3% pme mesh/force 1.037 Step Time 39536000 79072.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49197e+03 2.46748e+04 1.79060e+04 1.76988e+02 3.40186e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59847e+04 -2.80571e+03 -2.58352e+05 5.91777e+02 -1.43930e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51914e+04 -8.87381e+04 1.41604e+06 2.95416e+02 1.81139e+02 Constr. rmsd 3.11687e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39536999 vol min/aver 0.286! load imb.: force 11.1% pme mesh/force 1.036 Step Time 39537000 79074.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54882e+03 2.48075e+04 1.78441e+04 1.97869e+02 3.32637e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60914e+04 -2.31210e+03 -2.59211e+05 6.27187e+02 -1.44079e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50761e+04 -8.90033e+04 1.41619e+06 2.94799e+02 -4.41592e+02 Constr. rmsd 3.10702e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39537999 vol min/aver 0.315! load imb.: force 11.4% pme mesh/force 1.064 Step Time 39538000 79076.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38036e+03 2.44251e+04 1.78251e+04 1.80888e+02 3.50624e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64902e+04 -2.27916e+03 -2.59567e+05 6.27435e+02 -1.44411e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48081e+04 -8.96030e+04 1.41631e+06 2.93364e+02 2.38312e+02 Constr. rmsd 2.85052e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39538999 vol min/aver 0.305! load imb.: force 10.7% pme mesh/force 1.101 Step Time 39539000 79078.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64822e+03 2.50232e+04 1.79515e+04 1.66783e+02 3.36042e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60550e+04 -2.42816e+03 -2.58695e+05 6.37616e+02 -1.43280e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49420e+04 -8.83384e+04 1.41620e+06 2.94081e+02 1.40740e+02 Constr. rmsd 3.00198e-06 DD step 39539999 vol min/aver 0.310 load imb.: force 8.6% pme mesh/force 1.089 Step Time 39540000 79080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49164e+03 2.43745e+04 1.79943e+04 2.04372e+02 3.47676e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61663e+04 -2.01139e+03 -2.59443e+05 5.78077e+02 -1.44169e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59099e+04 -8.82588e+04 1.41608e+06 2.99262e+02 1.71189e+02 Constr. rmsd 2.97124e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39540999 vol min/aver 0.282! load imb.: force 10.5% pme mesh/force 1.070 Step Time 39541000 79082.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35215e+03 2.45390e+04 1.78760e+04 1.89642e+02 3.36813e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60675e+04 -2.55941e+03 -2.59193e+05 5.69435e+02 -1.44790e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52609e+04 -8.95292e+04 1.41614e+06 2.95788e+02 -4.08910e+02 Constr. rmsd 2.93645e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39541999 vol min/aver 0.306! load imb.: force 11.1% pme mesh/force 1.062 Step Time 39542000 79084.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61099e+03 2.43609e+04 1.79231e+04 1.87458e+02 3.47188e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62113e+04 -2.18340e+03 -2.59233e+05 5.99755e+02 -1.44051e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47628e+04 -8.92881e+04 1.41636e+06 2.93122e+02 2.30104e+02 Constr. rmsd 2.90621e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39542999 vol min/aver 0.329! load imb.: force 11.3% pme mesh/force 1.088 Step Time 39543000 79086.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53637e+03 2.44696e+04 1.78971e+04 1.76937e+02 3.36213e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61591e+04 -2.24769e+03 -2.59262e+05 6.05967e+02 -1.44302e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48054e+04 -8.94967e+04 1.41645e+06 2.93350e+02 -1.28868e+02 Constr. rmsd 3.04431e-06 DD step 39543999 vol min/aver 0.339 load imb.: force 11.9% pme mesh/force 1.109 Step Time 39544000 79088.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46688e+03 2.40087e+04 1.79680e+04 2.05469e+02 3.36534e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62979e+04 -1.94577e+03 -2.59896e+05 6.46167e+02 -1.44884e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46329e+04 -9.02509e+04 1.41643e+06 2.92427e+02 3.04123e+02 Constr. rmsd 2.89086e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39544999 vol min/aver 0.324! load imb.: force 11.9% pme mesh/force 1.043 Step Time 39545000 79090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48233e+03 2.46752e+04 1.79340e+04 1.92273e+02 3.45847e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61279e+04 -2.19616e+03 -2.58901e+05 5.92288e+02 -1.43635e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48647e+04 -8.87698e+04 1.41660e+06 2.93668e+02 2.60842e+02 Constr. rmsd 3.08422e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39545999 vol min/aver 0.319! load imb.: force 10.3% pme mesh/force 1.101 Step Time 39546000 79092.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45645e+03 2.47257e+04 1.76388e+04 2.06390e+02 3.41145e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61173e+04 -2.63131e+03 -2.58514e+05 5.98168e+02 -1.43991e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51953e+04 -8.87956e+04 1.41656e+06 2.95437e+02 -1.90493e+02 Constr. rmsd 2.99409e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39546999 vol min/aver 0.311! load imb.: force 10.5% pme mesh/force 1.099 Step Time 39547000 79094.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58389e+03 2.45662e+04 1.79515e+04 1.64193e+02 3.36046e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60723e+04 -1.95141e+03 -2.59775e+05 6.56855e+02 -1.44371e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50980e+04 -8.92729e+04 1.41653e+06 2.94916e+02 -3.04238e+01 Constr. rmsd 2.92593e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39547999 vol min/aver 0.318! load imb.: force 10.8% pme mesh/force 1.110 Step Time 39548000 79096.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43312e+03 2.46588e+04 1.78614e+04 2.07413e+02 3.38960e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61187e+04 -2.35143e+03 -2.58921e+05 6.40497e+02 -1.43962e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53478e+04 -8.86146e+04 1.41648e+06 2.96253e+02 -9.71768e+01 Constr. rmsd 2.92216e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 39548999 vol min/aver 0.321! load imb.: force 9.8% pme mesh/force 1.087 Step Time 39549000 79098.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57309e+03 2.40301e+04 1.78980e+04 1.73397e+02 3.34111e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61420e+04 -1.51109e+03 -2.60388e+05 6.34206e+02 -1.45107e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55782e+04 -8.95289e+04 1.41649e+06 2.97487e+02 -5.88711e+00 Constr. rmsd 2.95112e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39549999 vol min/aver 0.301! load imb.: force 14.0% pme mesh/force 1.119 Step Time 39550000 79100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40855e+03 2.43745e+04 1.79892e+04 1.81306e+02 3.33781e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61497e+04 -2.49346e+03 -2.58472e+05 6.37301e+02 -1.43887e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54666e+04 -8.84208e+04 1.41659e+06 2.96889e+02 2.65659e+02 Constr. rmsd 2.97333e-06 DD step 39550999 vol min/aver 0.285 load imb.: force 11.4% pme mesh/force 1.114 Step Time 39551000 79102.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38602e+03 2.42014e+04 1.80620e+04 1.93780e+02 3.43843e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62222e+04 -2.52312e+03 -2.58989e+05 6.21292e+02 -1.44387e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51445e+04 -8.92427e+04 1.41665e+06 2.95165e+02 -4.36450e+02 Constr. rmsd 3.00893e-06 DD step 39551999 vol min/aver 0.301 load imb.: force 10.6% pme mesh/force 1.085 Step Time 39552000 79104.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60372e+03 2.41963e+04 1.78453e+04 1.64572e+02 3.51108e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59602e+04 -2.69052e+03 -2.57996e+05 6.13426e+02 -1.43792e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48538e+04 -8.89379e+04 1.41673e+06 2.93609e+02 -7.50673e+01 Constr. rmsd 3.04806e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39552999 vol min/aver 0.310! load imb.: force 7.9% pme mesh/force 1.123 Step Time 39553000 79106.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53633e+03 2.40670e+04 1.79883e+04 2.47071e+02 3.40830e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62194e+04 -1.91048e+03 -2.60420e+05 6.27985e+02 -1.45236e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44399e+04 -9.07963e+04 1.41662e+06 2.91394e+02 -2.40357e+02 Constr. rmsd 2.98012e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39553999 vol min/aver 0.318! load imb.: force 14.0% pme mesh/force 1.069 Step Time 39554000 79108.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47330e+03 2.42318e+04 1.79963e+04 1.98373e+02 3.29966e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60582e+04 -2.01940e+03 -2.59569e+05 6.41115e+02 -1.44689e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51194e+04 -8.95698e+04 1.41676e+06 2.95031e+02 4.80452e+01 Constr. rmsd 2.99431e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39554999 vol min/aver 0.304! load imb.: force 11.4% pme mesh/force 1.078 Step Time 39555000 79110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41051e+03 2.41282e+04 1.78971e+04 2.08378e+02 3.47117e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61268e+04 -1.69655e+03 -2.60402e+05 5.97641e+02 -1.45259e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51916e+04 -9.00670e+04 1.41663e+06 2.95417e+02 -3.79850e+01 Constr. rmsd 3.03322e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39555999 vol min/aver 0.303! load imb.: force 10.6% pme mesh/force 1.127 Step Time 39556000 79112.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47664e+03 2.40583e+04 1.80218e+04 1.73861e+02 3.37223e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61829e+04 -2.45836e+03 -2.59596e+05 6.29188e+02 -1.45140e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50076e+04 -9.01324e+04 1.41683e+06 2.94432e+02 -6.62482e+02 Constr. rmsd 2.92655e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 39556999 vol min/aver 0.286! load imb.: force 14.7% pme mesh/force 1.105 Step Time 39557000 79114.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64000e+03 2.41037e+04 1.79588e+04 1.87657e+02 3.56323e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64446e+04 -1.70286e+03 -2.60330e+05 6.60429e+02 -1.44474e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44768e+04 -8.99974e+04 1.41700e+06 2.91591e+02 7.26266e+02 Constr. rmsd 2.91107e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 39557999 vol min/aver 0.274! load imb.: force 9.2% pme mesh/force 1.092 Step Time 39558000 79116.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41696e+03 2.40872e+04 1.80738e+04 1.83229e+02 3.32828e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60836e+04 -1.74022e+03 -2.59882e+05 6.58507e+02 -1.44791e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48719e+04 -8.99188e+04 1.41697e+06 2.93706e+02 -1.11097e+02 Constr. rmsd 2.89802e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39558999 vol min/aver 0.266! load imb.: force 9.8% pme mesh/force 1.090 Step Time 39559000 79118.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44176e+03 2.42717e+04 1.78046e+04 1.89636e+02 3.36334e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59263e+04 -2.36672e+03 -2.59417e+05 6.58079e+02 -1.45128e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50674e+04 -9.00606e+04 1.41697e+06 2.94752e+02 -3.17229e+02 Constr. rmsd 3.08054e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39559999 vol min/aver 0.284! load imb.: force 10.7% pme mesh/force 1.152 Step Time 39560000 79120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42231e+03 2.41100e+04 1.77188e+04 1.75399e+02 3.41515e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62311e+04 -2.16067e+03 -2.60131e+05 6.42803e+02 -1.45576e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50405e+04 -9.05353e+04 1.41699e+06 2.94609e+02 -2.52459e+02 Constr. rmsd 2.92118e-06 DD step 39560999 vol min/aver 0.281 load imb.: force 14.1% pme mesh/force 1.079 Step Time 39561000 79122.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45422e+03 2.44544e+04 1.78363e+04 1.84217e+02 3.46129e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61867e+04 -1.94159e+03 -2.59563e+05 6.58789e+02 -1.44269e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45679e+04 -8.97009e+04 1.41711e+06 2.92079e+02 2.83934e+02 Constr. rmsd 2.88416e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39561999 vol min/aver 0.289! load imb.: force 9.3% pme mesh/force 1.044 Step Time 39562000 79124.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51877e+03 2.41189e+04 1.79033e+04 1.79685e+02 3.42166e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61326e+04 -1.79407e+03 -2.60378e+05 6.57202e+02 -1.45240e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52334e+04 -9.00065e+04 1.41712e+06 2.95641e+02 -8.38631e+00 Constr. rmsd 2.95309e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39562999 vol min/aver 0.285! load imb.: force 9.6% pme mesh/force 1.096 Step Time 39563000 79126.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37921e+03 2.44518e+04 1.78152e+04 1.82754e+02 3.37448e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59994e+04 -1.73800e+03 -2.59689e+05 6.36301e+02 -1.44588e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52741e+04 -8.93136e+04 1.41725e+06 2.95859e+02 1.45419e+02 Constr. rmsd 3.03114e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39563999 vol min/aver 0.309! load imb.: force 14.9% pme mesh/force 1.053 Step Time 39564000 79128.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72385e+03 2.44325e+04 1.79305e+04 1.44829e+02 3.45096e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59020e+04 -1.93720e+03 -2.59455e+05 6.11261e+02 -1.44196e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59860e+04 -8.82105e+04 1.41720e+06 2.99669e+02 -5.40294e+00 Constr. rmsd 2.98749e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39564999 vol min/aver 0.288! load imb.: force 9.7% pme mesh/force 1.080 Step Time 39565000 79130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58362e+03 2.48233e+04 1.79905e+04 1.67358e+02 3.38643e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57621e+04 -2.53789e+03 -2.58025e+05 6.55797e+02 -1.43194e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54569e+04 -8.77367e+04 1.41715e+06 2.96837e+02 -1.72827e+02 Constr. rmsd 3.15645e-06 DD step 39565999 vol min/aver 0.280 load imb.: force 9.8% pme mesh/force 1.120 Step Time 39566000 79132.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48896e+03 2.41994e+04 1.79024e+04 1.62635e+02 3.38621e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59826e+04 -2.42618e+03 -2.58386e+05 6.31858e+02 -1.44059e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56279e+04 -8.84306e+04 1.41712e+06 2.97753e+02 4.42427e+01 Constr. rmsd 3.06626e-06 DD step 39566999 vol min/aver 0.301 load imb.: force 12.3% pme mesh/force 1.072 Step Time 39567000 79134.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53642e+03 2.43387e+04 1.81113e+04 2.07251e+02 3.48982e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58773e+04 -2.00327e+03 -2.59271e+05 6.63743e+02 -1.44050e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55513e+04 -8.84987e+04 1.41726e+06 2.97342e+02 3.42952e+02 Constr. rmsd 2.95658e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39567999 vol min/aver 0.305! load imb.: force 12.0% pme mesh/force 1.065 Step Time 39568000 79136.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53038e+03 2.40303e+04 1.79108e+04 1.47142e+02 3.51673e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58244e+04 -1.42897e+03 -2.60631e+05 6.04100e+02 -1.45496e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46637e+04 -9.08324e+04 1.41727e+06 2.92592e+02 1.96917e+02 Constr. rmsd 2.94218e-06 DD step 39568999 vol min/aver 0.321 load imb.: force 11.5% pme mesh/force 1.124 Step Time 39569000 79138.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54244e+03 2.42167e+04 1.77631e+04 1.76320e+02 3.44746e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60948e+04 -2.11061e+03 -2.59080e+05 6.29808e+02 -1.44320e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55236e+04 -8.87968e+04 1.41737e+06 2.97194e+02 4.09874e+02 Constr. rmsd 2.92464e-06 DD step 39569999 vol min/aver 0.313 load imb.: force 13.2% pme mesh/force 1.155 Step Time 39570000 79140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60378e+03 2.43445e+04 1.78961e+04 1.62532e+02 3.52040e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59407e+04 -2.05901e+03 -2.58247e+05 6.11056e+02 -1.43227e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61823e+04 -8.70450e+04 1.41731e+06 3.00720e+02 5.31543e+02 Constr. rmsd 3.06515e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39570999 vol min/aver 0.321! load imb.: force 13.2% pme mesh/force 1.061 Step Time 39571000 79142.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45322e+03 2.41505e+04 1.79501e+04 1.82548e+02 3.41809e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58127e+04 -2.69084e+03 -2.58497e+05 6.60798e+02 -1.44560e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57837e+04 -8.87763e+04 1.41717e+06 2.98586e+02 1.01537e+02 Constr. rmsd 2.93016e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39571999 vol min/aver 0.336! load imb.: force 9.0% pme mesh/force 1.113 Step Time 39572000 79144.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61577e+03 2.39239e+04 1.79347e+04 1.89339e+02 3.43505e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60575e+04 -2.00361e+03 -2.58880e+05 6.40882e+02 -1.44086e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47954e+04 -8.92908e+04 1.41719e+06 2.93296e+02 -5.01283e+02 Constr. rmsd 2.87456e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39572999 vol min/aver 0.320! load imb.: force 13.7% pme mesh/force 1.067 Step Time 39573000 79146.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56102e+03 2.45652e+04 1.79478e+04 2.14402e+02 3.41789e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56852e+04 -2.51775e+03 -2.58416e+05 6.15410e+02 -1.43927e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45107e+04 -8.94162e+04 1.41741e+06 2.91772e+02 -1.41873e+02 Constr. rmsd 2.92355e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39573999 vol min/aver 0.313! load imb.: force 14.5% pme mesh/force 1.054 Step Time 39574000 79148.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52852e+03 2.42969e+04 1.78910e+04 1.77444e+02 3.45695e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57190e+04 -1.68273e+03 -2.59207e+05 6.76483e+02 -1.44143e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50295e+04 -8.91140e+04 1.41746e+06 2.94549e+02 4.80592e+01 Constr. rmsd 2.86453e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 39574999 vol min/aver 0.306! load imb.: force 10.2% pme mesh/force 1.075 Step Time 39575000 79150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53461e+03 2.44465e+04 1.79459e+04 2.20711e+02 3.46710e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59838e+04 -2.06992e+03 -2.59003e+05 6.04599e+02 -1.43870e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49249e+04 -8.89447e+04 1.41746e+06 2.93990e+02 4.53568e+02 Constr. rmsd 2.84728e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39575999 vol min/aver 0.321! load imb.: force 12.5% pme mesh/force 1.073 Step Time 39576000 79152.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47687e+03 2.42127e+04 1.80228e+04 1.84639e+02 3.45619e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59678e+04 -2.28723e+03 -2.58952e+05 5.57586e+02 -1.44361e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48375e+04 -8.95236e+04 1.41753e+06 2.93522e+02 -6.45283e+01 Constr. rmsd 2.96454e-06 DD step 39576999 vol min/aver 0.289 load imb.: force 16.8% pme mesh/force 1.046 Step Time 39577000 79154.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49485e+03 2.43953e+04 1.80489e+04 1.74972e+02 3.36851e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59262e+04 -1.75010e+03 -2.59728e+05 6.58649e+02 -1.44411e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53756e+04 -8.90349e+04 1.41758e+06 2.96402e+02 3.34474e+02 Constr. rmsd 3.08021e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39577999 vol min/aver 0.306! load imb.: force 12.7% pme mesh/force 1.046 Step Time 39578000 79156.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52833e+03 2.41938e+04 1.79991e+04 1.96910e+02 3.43301e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60617e+04 -1.25955e+03 -2.59969e+05 6.18797e+02 -1.44197e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58424e+04 -8.83549e+04 1.41752e+06 2.98900e+02 -3.97794e+01 Constr. rmsd 3.05113e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39578999 vol min/aver 0.325! load imb.: force 10.8% pme mesh/force 1.055 Step Time 39579000 79158.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50698e+03 2.44011e+04 1.78852e+04 1.88879e+02 3.36096e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59721e+04 -2.36167e+03 -2.58035e+05 6.45283e+02 -1.43436e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52619e+04 -8.81740e+04 1.41751e+06 2.95793e+02 -2.00988e+02 Constr. rmsd 3.04554e-06 DD step 39579999 vol min/aver 0.313 load imb.: force 14.3% pme mesh/force 1.095 Step Time 39580000 79160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56553e+03 2.43116e+04 1.80125e+04 1.80587e+02 3.44192e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60303e+04 -2.09347e+03 -2.58653e+05 5.96603e+02 -1.43607e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52447e+04 -8.83624e+04 1.41756e+06 2.95701e+02 -3.13771e+02 Constr. rmsd 3.12044e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39580999 vol min/aver 0.317! load imb.: force 10.0% pme mesh/force 1.075 Step Time 39581000 79162.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43267e+03 2.42816e+04 1.81374e+04 1.77957e+02 3.39068e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60433e+04 -2.17874e+03 -2.58747e+05 6.25908e+02 -1.43836e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54040e+04 -8.84325e+04 1.41774e+06 2.96554e+02 5.04989e+01 Constr. rmsd 2.88199e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39581999 vol min/aver 0.326! load imb.: force 8.9% pme mesh/force 1.074 Step Time 39582000 79164.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49481e+03 2.41988e+04 1.80294e+04 1.79351e+02 3.42763e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63975e+04 -1.63819e+03 -2.59833e+05 5.95556e+02 -1.44148e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54231e+04 -8.87246e+04 1.41781e+06 2.96656e+02 2.76888e+02 Constr. rmsd 3.05571e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39582999 vol min/aver 0.345! load imb.: force 12.3% pme mesh/force 1.101 Step Time 39583000 79166.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36586e+03 2.43532e+04 1.78631e+04 1.68463e+02 3.40900e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60475e+04 -2.10522e+03 -2.59273e+05 6.15384e+02 -1.44556e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46612e+04 -8.98946e+04 1.41792e+06 2.92578e+02 3.88697e+02 Constr. rmsd 3.06900e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39583999 vol min/aver 0.347! load imb.: force 12.0% pme mesh/force 1.047 Step Time 39584000 79168.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56305e+03 2.44132e+04 1.79094e+04 1.88694e+02 3.45399e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62388e+04 -2.02664e+03 -2.59177e+05 6.49641e+02 -1.43787e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49703e+04 -8.88170e+04 1.41802e+06 2.94232e+02 -2.35764e+01 Constr. rmsd 2.96809e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39584999 vol min/aver 0.350! load imb.: force 10.6% pme mesh/force 1.053 Step Time 39585000 79170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59736e+03 2.41230e+04 1.78716e+04 1.73216e+02 3.48487e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63473e+04 -2.35401e+03 -2.59310e+05 6.37177e+02 -1.44430e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54196e+04 -8.90100e+04 1.41802e+06 2.96638e+02 -1.98789e+01 Constr. rmsd 3.07665e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39585999 vol min/aver 0.346! load imb.: force 11.1% pme mesh/force 1.093 Step Time 39586000 79172.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56729e+03 2.43048e+04 1.76831e+04 1.63997e+02 3.47754e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63577e+04 -1.66972e+03 -2.59749e+05 6.33026e+02 -1.44231e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47562e+04 -8.94747e+04 1.41818e+06 2.93087e+02 5.99349e+01 Constr. rmsd 3.02190e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39586999 vol min/aver 0.340! load imb.: force 10.5% pme mesh/force 1.047 Step Time 39587000 79174.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57512e+03 2.43899e+04 1.79039e+04 2.37281e+02 3.49158e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62521e+04 -2.88968e+03 -2.58893e+05 6.67382e+02 -1.44266e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53239e+04 -8.89419e+04 1.41820e+06 2.96125e+02 2.37373e+02 Constr. rmsd 2.94648e-06 DD step 39587999 vol min/aver 0.340 load imb.: force 8.6% pme mesh/force 1.098 Step Time 39588000 79176.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38121e+03 2.45626e+04 1.80278e+04 1.80587e+02 3.39322e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59651e+04 -2.91230e+03 -2.57602e+05 6.32097e+02 -1.43372e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54558e+04 -8.79161e+04 1.41806e+06 2.96831e+02 3.87811e+01 Constr. rmsd 3.02968e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39588999 vol min/aver 0.315! load imb.: force 9.7% pme mesh/force 1.102 Step Time 39589000 79178.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58454e+03 2.45070e+04 1.80700e+04 1.76762e+02 3.43888e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59346e+04 -1.70772e+03 -2.59209e+05 5.91914e+02 -1.43613e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57134e+04 -8.79000e+04 1.41810e+06 2.98210e+02 -4.16328e+02 Constr. rmsd 3.11031e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39589999 vol min/aver 0.347! load imb.: force 10.4% pme mesh/force 1.057 Step Time 39590000 79180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37390e+03 2.44999e+04 1.80473e+04 2.01814e+02 3.48432e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61750e+04 -2.21792e+03 -2.58243e+05 6.70233e+02 -1.43008e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53582e+04 -8.76499e+04 1.41802e+06 2.96309e+02 -2.76281e+02 Constr. rmsd 3.04852e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39590999 vol min/aver 0.369! load imb.: force 9.8% pme mesh/force 1.103 Step Time 39591000 79182.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34146e+03 2.45208e+04 1.79360e+04 1.84123e+02 3.41437e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63319e+04 -2.05688e+03 -2.59418e+05 5.93116e+02 -1.44153e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49086e+04 -8.92448e+04 1.41828e+06 2.93902e+02 2.26675e+02 Constr. rmsd 2.92346e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39591999 vol min/aver 0.324! load imb.: force 14.7% pme mesh/force 1.090 Step Time 39592000 79184.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37270e+03 2.46614e+04 1.78609e+04 2.04980e+02 3.35331e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63533e+04 -2.33912e+03 -2.59271e+05 6.45560e+02 -1.44158e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56494e+04 -8.85082e+04 1.41840e+06 2.97868e+02 5.14319e+02 Constr. rmsd 2.95631e-06 DD step 39592999 vol min/aver 0.332 load imb.: force 12.9% pme mesh/force 1.098 Step Time 39593000 79186.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55867e+03 2.46306e+04 1.79453e+04 2.21137e+02 3.43849e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63728e+04 -2.74187e+03 -2.59271e+05 6.61739e+02 -1.44184e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49422e+04 -8.92416e+04 1.41844e+06 2.94082e+02 -8.87015e+01 Constr. rmsd 2.98235e-06 DD step 39593999 vol min/aver 0.321 load imb.: force 9.9% pme mesh/force 1.081 Step Time 39594000 79188.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44783e+03 2.45022e+04 1.78205e+04 2.18457e+02 3.52171e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65514e+04 -1.76717e+03 -2.60202e+05 6.24899e+02 -1.44282e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53912e+04 -8.88911e+04 1.41846e+06 2.96486e+02 1.89212e+02 Constr. rmsd 2.98285e-06 DD step 39594999 vol min/aver 0.343 load imb.: force 11.0% pme mesh/force 1.095 Step Time 39595000 79190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46471e+03 2.45001e+04 1.77192e+04 2.00209e+02 3.33155e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63836e+04 -1.72717e+03 -2.59384e+05 6.25437e+02 -1.43886e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52583e+04 -8.86279e+04 1.41831e+06 2.95774e+02 2.01169e+02 Constr. rmsd 3.06092e-06 DD step 39595999 vol min/aver 0.335 load imb.: force 10.3% pme mesh/force 1.060 Step Time 39596000 79192.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38001e+03 2.45324e+04 1.77181e+04 1.90692e+02 3.35298e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62652e+04 -2.06556e+03 -2.59762e+05 6.33271e+02 -1.44755e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49816e+04 -8.97737e+04 1.41847e+06 2.94293e+02 3.03310e+01 Constr. rmsd 3.09150e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39596999 vol min/aver 0.345! load imb.: force 10.6% pme mesh/force 1.069 Step Time 39597000 79194.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48377e+03 2.47128e+04 1.77328e+04 2.42078e+02 3.50319e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63343e+04 -2.15646e+03 -2.59363e+05 6.56923e+02 -1.43853e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50259e+04 -8.88276e+04 1.41860e+06 2.94530e+02 1.97422e+02 Constr. rmsd 2.90269e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39597999 vol min/aver 0.354! load imb.: force 9.3% pme mesh/force 1.076 Step Time 39598000 79196.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70557e+03 2.46024e+04 1.76280e+04 1.62314e+02 3.39518e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63144e+04 -2.35634e+03 -2.58823e+05 6.17155e+02 -1.43754e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54830e+04 -8.82709e+04 1.41863e+06 2.96977e+02 8.94259e+00 Constr. rmsd 2.96352e-06 DD step 39598999 vol min/aver 0.346 load imb.: force 8.4% pme mesh/force 1.092 Step Time 39599000 79198.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36559e+03 2.45561e+04 1.76905e+04 2.33233e+02 3.46807e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61367e+04 -2.06273e+03 -2.59474e+05 6.60489e+02 -1.44426e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49410e+04 -8.94853e+04 1.41855e+06 2.94076e+02 4.60518e+02 Constr. rmsd 2.99908e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39599999 vol min/aver 0.334! load imb.: force 9.7% pme mesh/force 1.085 Step Time 39600000 79200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34653e+03 2.42365e+04 1.78903e+04 2.03742e+02 3.54632e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64225e+04 -2.06388e+03 -2.59849e+05 6.31657e+02 -1.44635e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53580e+04 -8.92770e+04 1.41863e+06 2.96308e+02 2.82305e+02 Constr. rmsd 2.95184e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 39600999 vol min/aver 0.352! load imb.: force 10.0% pme mesh/force 1.073 Step Time 39601000 79202.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63582e+03 2.42102e+04 1.80573e+04 1.62098e+02 3.45960e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61430e+04 -2.47490e+03 -2.59220e+05 6.65312e+02 -1.44362e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54543e+04 -8.89074e+04 1.41875e+06 2.96823e+02 -1.41068e+02 Constr. rmsd 2.91252e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39601999 vol min/aver 0.341! load imb.: force 22.5% pme mesh/force 1.015 Step Time 39602000 79204.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51418e+03 2.44364e+04 1.80401e+04 1.89312e+02 3.47910e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62088e+04 -2.38526e+03 -2.59050e+05 6.26276e+02 -1.43941e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54738e+04 -8.84669e+04 1.41874e+06 2.96928e+02 -9.57106e+00 Constr. rmsd 3.10480e-06 DD step 39602999 vol min/aver 0.349 load imb.: force 10.4% pme mesh/force 1.091 Step Time 39603000 79206.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52502e+03 2.43728e+04 1.80339e+04 1.63634e+02 3.41164e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62164e+04 -2.55414e+03 -2.59291e+05 6.32080e+02 -1.44490e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49388e+04 -8.95512e+04 1.41887e+06 2.94064e+02 6.93719e+00 Constr. rmsd 2.94967e-06 DD step 39603999 vol min/aver 0.341 load imb.: force 13.8% pme mesh/force 1.110 Step Time 39604000 79208.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54826e+03 2.43042e+04 1.80014e+04 1.74588e+02 3.36078e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60084e+04 -2.66864e+03 -2.58986e+05 6.19733e+02 -1.44637e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52275e+04 -8.94097e+04 1.41900e+06 2.95610e+02 -1.81963e+02 Constr. rmsd 2.93633e-06 DD step 39604999 vol min/aver 0.329 load imb.: force 10.8% pme mesh/force 1.085 Step Time 39605000 79210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45277e+03 2.43934e+04 1.79028e+04 1.56431e+02 3.43797e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60699e+04 -1.67382e+03 -2.60494e+05 6.08048e+02 -1.45147e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54068e+04 -8.97403e+04 1.41887e+06 2.96569e+02 5.23650e+02 Constr. rmsd 2.96085e-06 DD step 39605999 vol min/aver 0.317 load imb.: force 10.9% pme mesh/force 1.069 Step Time 39606000 79212.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45317e+03 2.43922e+04 1.81009e+04 1.97828e+02 3.40457e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60996e+04 -2.30492e+03 -2.59192e+05 5.91778e+02 -1.44257e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50180e+04 -8.92386e+04 1.41881e+06 2.94488e+02 -3.06732e+01 Constr. rmsd 3.00551e-06 DD step 39606999 vol min/aver 0.341 load imb.: force 9.9% pme mesh/force 1.095 Step Time 39607000 79214.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60978e+03 2.39747e+04 1.80346e+04 2.10672e+02 3.51914e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64048e+04 -2.21065e+03 -2.59619e+05 6.10231e+02 -1.44465e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51393e+04 -8.93260e+04 1.41897e+06 2.95137e+02 3.71112e+02 Constr. rmsd 3.05897e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39607999 vol min/aver 0.317! load imb.: force 9.8% pme mesh/force 1.097 Step Time 39608000 79216.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38369e+03 2.41226e+04 1.80216e+04 2.16209e+02 3.52681e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63754e+04 -1.03084e+03 -2.61121e+05 6.08068e+02 -1.44898e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48057e+04 -9.00920e+04 1.41896e+06 2.93352e+02 4.19678e+02 Constr. rmsd 2.82581e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 39608999 vol min/aver 0.323! load imb.: force 19.1% pme mesh/force 1.064 Step Time 39609000 79218.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60306e+03 2.42089e+04 1.79217e+04 1.84436e+02 3.49994e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62033e+04 -2.29521e+03 -2.58849e+05 6.74849e+02 -1.43848e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56826e+04 -8.81656e+04 1.41894e+06 2.98045e+02 5.35634e+02 Constr. rmsd 2.98557e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39609999 vol min/aver 0.313! load imb.: force 10.3% pme mesh/force 1.086 Step Time 39610000 79220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38491e+03 2.41230e+04 1.78981e+04 1.78706e+02 3.47733e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64027e+04 -2.77174e+03 -2.58861e+05 6.25202e+02 -1.44542e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48876e+04 -8.96548e+04 1.41894e+06 2.93790e+02 4.29846e+01 Constr. rmsd 2.93535e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39610999 vol min/aver 0.335! load imb.: force 9.9% pme mesh/force 1.092 Step Time 39611000 79222.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42631e+03 2.48141e+04 1.79273e+04 1.59185e+02 3.39043e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61979e+04 -1.95484e+03 -2.59227e+05 6.49684e+02 -1.43617e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56822e+04 -8.79346e+04 1.41869e+06 2.98043e+02 -1.79923e+02 Constr. rmsd 3.08344e-06 DD step 39611999 vol min/aver 0.312 load imb.: force 11.1% pme mesh/force 1.086 Step Time 39612000 79224.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40602e+03 2.43079e+04 1.79271e+04 1.68189e+02 3.43478e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59462e+04 -1.93460e+03 -2.59420e+05 6.61599e+02 -1.44503e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52192e+04 -8.92835e+04 1.41892e+06 2.95565e+02 5.00096e+01 Constr. rmsd 3.11866e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39612999 vol min/aver 0.330! load imb.: force 11.7% pme mesh/force 1.059 Step Time 39613000 79226.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67927e+03 2.43764e+04 1.77898e+04 1.80229e+02 3.36109e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59672e+04 -2.08682e+03 -2.58980e+05 6.49122e+02 -1.44064e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49419e+04 -8.91218e+04 1.41890e+06 2.94081e+02 -9.42432e+01 Constr. rmsd 2.89201e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39613999 vol min/aver 0.343! load imb.: force 7.9% pme mesh/force 1.096 Step Time 39614000 79228.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55276e+03 2.41928e+04 1.80739e+04 1.97949e+02 3.40040e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61596e+04 -1.74417e+03 -2.60026e+05 6.55644e+02 -1.44537e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51502e+04 -8.93871e+04 1.41905e+06 2.95195e+02 3.28960e+02 Constr. rmsd 2.96242e-06 DD step 39614999 vol min/aver 0.321 load imb.: force 12.8% pme mesh/force 1.102 Step Time 39615000 79230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46316e+03 2.41315e+04 1.80630e+04 2.07945e+02 3.45264e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62724e+04 -2.38719e+03 -2.59503e+05 6.29836e+02 -1.44670e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50065e+04 -8.96634e+04 1.41919e+06 2.94426e+02 2.01844e+02 Constr. rmsd 2.91116e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39615999 vol min/aver 0.336! load imb.: force 11.4% pme mesh/force 1.095 Step Time 39616000 79232.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48315e+03 2.44034e+04 1.77253e+04 2.11904e+02 3.47152e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64540e+04 -2.10138e+03 -2.59280e+05 6.12670e+02 -1.44020e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51943e+04 -8.88257e+04 1.41916e+06 2.95432e+02 -8.62724e+00 Constr. rmsd 3.04073e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39616999 vol min/aver 0.335! load imb.: force 10.4% pme mesh/force 1.075 Step Time 39617000 79234.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38707e+03 2.42746e+04 1.79074e+04 1.99605e+02 3.41189e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61253e+04 -2.29783e+03 -2.58392e+05 6.24998e+02 -1.43759e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55446e+04 -8.82140e+04 1.41918e+06 2.97306e+02 1.05798e+02 Constr. rmsd 2.95038e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39617999 vol min/aver 0.332! load imb.: force 12.9% pme mesh/force 1.084 Step Time 39618000 79236.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55072e+03 2.43410e+04 1.79163e+04 1.59639e+02 3.42720e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60026e+04 -2.22524e+03 -2.58545e+05 6.26768e+02 -1.43746e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60791e+04 -8.76666e+04 1.41910e+06 3.00168e+02 -1.74827e+02 Constr. rmsd 3.08542e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39618999 vol min/aver 0.342! load imb.: force 12.4% pme mesh/force 1.074 Step Time 39619000 79238.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49673e+03 2.43614e+04 1.77381e+04 1.73417e+02 3.42690e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62236e+04 -2.57089e+03 -2.58270e+05 5.86056e+02 -1.43835e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61373e+04 -8.76974e+04 1.41924e+06 3.00479e+02 -3.06827e+02 Constr. rmsd 3.08214e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39619999 vol min/aver 0.327! load imb.: force 10.6% pme mesh/force 1.082 Step Time 39620000 79240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34881e+03 2.45102e+04 1.78055e+04 1.85453e+02 3.38789e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61715e+04 -2.69577e+03 -2.57961e+05 5.87127e+02 -1.43660e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55717e+04 -8.80885e+04 1.41918e+06 2.97451e+02 -5.66348e+02 Constr. rmsd 3.16773e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39620999 vol min/aver 0.320! load imb.: force 12.6% pme mesh/force 1.083 Step Time 39621000 79242.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42019e+03 2.42222e+04 1.78668e+04 1.69707e+02 3.45594e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62839e+04 -2.06618e+03 -2.59394e+05 5.94157e+02 -1.44448e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51073e+04 -8.93402e+04 1.41926e+06 2.94966e+02 3.11792e+02 Constr. rmsd 2.95739e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39621999 vol min/aver 0.317! load imb.: force 11.2% pme mesh/force 1.108 Step Time 39622000 79244.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37466e+03 2.44860e+04 1.79574e+04 1.95681e+02 3.44651e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61362e+04 -1.45972e+03 -2.60251e+05 6.39374e+02 -1.44475e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50032e+04 -8.94713e+04 1.41940e+06 2.94409e+02 2.73742e+02 Constr. rmsd 2.93409e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39622999 vol min/aver 0.329! load imb.: force 10.5% pme mesh/force 1.094 Step Time 39623000 79246.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44782e+03 2.42537e+04 1.78661e+04 1.94255e+02 3.31350e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59422e+04 -2.04903e+03 -2.58792e+05 6.12797e+02 -1.44210e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47921e+04 -8.94184e+04 1.41939e+06 2.93279e+02 -2.21537e+02 Constr. rmsd 2.97207e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39623999 vol min/aver 0.327! load imb.: force 12.8% pme mesh/force 1.076 Step Time 39624000 79248.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59655e+03 2.40054e+04 1.79683e+04 2.17717e+02 3.37261e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60285e+04 -1.77197e+03 -2.59696e+05 5.76963e+02 -1.44702e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54800e+04 -8.92216e+04 1.41939e+06 2.96961e+02 -3.38111e+02 Constr. rmsd 2.89192e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39624999 vol min/aver 0.334! load imb.: force 9.6% pme mesh/force 1.113 Step Time 39625000 79250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67738e+03 2.38966e+04 1.78009e+04 1.99016e+02 3.49720e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62577e+04 -1.27999e+03 -2.60198e+05 6.06656e+02 -1.44542e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50142e+04 -8.95282e+04 1.41955e+06 2.94468e+02 1.28792e+02 Constr. rmsd 3.03904e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39625999 vol min/aver 0.340! load imb.: force 11.8% pme mesh/force 1.099 Step Time 39626000 79252.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58495e+03 2.41451e+04 1.77649e+04 1.69781e+02 3.35534e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62440e+04 -2.14490e+03 -2.59736e+05 5.91133e+02 -1.45026e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48135e+04 -9.02127e+04 1.41950e+06 2.93393e+02 -4.80537e+02 Constr. rmsd 3.01675e-06 DD step 39626999 vol min/aver 0.326 load imb.: force 8.4% pme mesh/force 1.054 Step Time 39627000 79254.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49182e+03 2.45533e+04 1.77051e+04 1.74959e+02 3.40353e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61569e+04 -2.60212e+03 -2.58654e+05 6.10021e+02 -1.44160e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49559e+04 -8.92042e+04 1.41967e+06 2.94155e+02 2.87232e+01 Constr. rmsd 3.07035e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39627999 vol min/aver 0.330! load imb.: force 11.7% pme mesh/force 1.069 Step Time 39628000 79256.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40160e+03 2.43978e+04 1.78435e+04 1.49995e+02 3.32409e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61349e+04 -2.56550e+03 -2.58192e+05 6.12300e+02 -1.43894e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51051e+04 -8.87887e+04 1.41963e+06 2.94954e+02 -5.75105e+02 Constr. rmsd 2.95696e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39628999 vol min/aver 0.339! load imb.: force 11.3% pme mesh/force 1.086 Step Time 39629000 79258.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61186e+03 2.45074e+04 1.78915e+04 1.79136e+02 3.33063e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59568e+04 -2.05534e+03 -2.59098e+05 6.40255e+02 -1.44036e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57011e+04 -8.83350e+04 1.41990e+06 2.98144e+02 -2.99816e+02 Constr. rmsd 3.05904e-06 DD step 39629999 vol min/aver 0.347 load imb.: force 9.9% pme mesh/force 1.079 Step Time 39630000 79260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49630e+03 2.42356e+04 1.77227e+04 1.82798e+02 3.36848e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64609e+04 -2.48076e+03 -2.59681e+05 6.00740e+02 -1.45094e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56135e+04 -8.94806e+04 1.41999e+06 2.97676e+02 -3.34098e+02 Constr. rmsd 2.86485e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39630999 vol min/aver 0.338! load imb.: force 11.9% pme mesh/force 1.090 Step Time 39631000 79262.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43566e+03 2.46450e+04 1.77827e+04 2.01956e+02 3.36833e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64416e+04 -2.69418e+03 -2.58997e+05 6.21940e+02 -1.44194e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55476e+04 -8.86469e+04 1.42005e+06 2.97322e+02 1.60434e+02 Constr. rmsd 3.07365e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39631999 vol min/aver 0.334! load imb.: force 13.8% pme mesh/force 1.080 Step Time 39632000 79264.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37485e+03 2.41792e+04 1.75825e+04 1.55022e+02 3.41087e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63878e+04 -2.73447e+03 -2.59464e+05 5.99355e+02 -1.45509e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51214e+04 -9.03872e+04 1.42006e+06 2.95041e+02 -1.16529e+02 Constr. rmsd 3.00451e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39632999 vol min/aver 0.343! load imb.: force 12.7% pme mesh/force 1.091 Step Time 39633000 79266.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44547e+03 2.41929e+04 1.76793e+04 2.00790e+02 3.34757e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60772e+04 -2.50605e+03 -2.59933e+05 6.34962e+02 -1.45860e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49139e+04 -9.09466e+04 1.42015e+06 2.93931e+02 -7.79430e+01 Constr. rmsd 3.03238e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39633999 vol min/aver 0.334! load imb.: force 8.5% pme mesh/force 1.089 Step Time 39634000 79268.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67728e+03 2.42365e+04 1.77277e+04 1.75942e+02 3.49945e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63097e+04 -3.06528e+03 -2.58213e+05 6.13571e+02 -1.44038e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50906e+04 -8.89478e+04 1.42017e+06 2.94877e+02 2.44359e+02 Constr. rmsd 3.01865e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39634999 vol min/aver 0.350! load imb.: force 9.6% pme mesh/force 1.122 Step Time 39635000 79270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53681e+03 2.44553e+04 1.80032e+04 1.58503e+02 3.49113e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61732e+04 -3.29487e+03 -2.58438e+05 6.26253e+02 -1.44288e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52996e+04 -8.89886e+04 1.42019e+06 2.95995e+02 -2.52301e+02 Constr. rmsd 3.04749e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39635999 vol min/aver 0.353! load imb.: force 7.9% pme mesh/force 1.093 Step Time 39636000 79272.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54923e+03 2.48666e+04 1.78414e+04 2.03555e+02 3.45197e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62139e+04 -2.30193e+03 -2.58917e+05 6.02415e+02 -1.43490e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53906e+04 -8.80997e+04 1.42000e+06 2.96482e+02 2.51127e+02 Constr. rmsd 2.99002e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39636999 vol min/aver 0.349! load imb.: force 8.0% pme mesh/force 1.093 Step Time 39637000 79274.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48837e+03 2.43668e+04 1.76928e+04 1.89435e+02 3.43799e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63598e+04 -2.00461e+03 -2.59490e+05 6.16911e+02 -1.44342e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54797e+04 -8.88625e+04 1.42019e+06 2.96959e+02 5.04679e+02 Constr. rmsd 2.92760e-06 DD step 39637999 vol min/aver 0.359 load imb.: force 7.1% pme mesh/force 1.088 Step Time 39638000 79276.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35195e+03 2.42771e+04 1.78057e+04 1.69938e+02 3.41409e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64371e+04 -2.43537e+03 -2.58608e+05 6.34000e+02 -1.43954e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58224e+04 -8.81313e+04 1.42011e+06 2.98793e+02 3.92033e+02 Constr. rmsd 3.04000e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39638999 vol min/aver 0.345! load imb.: force 11.0% pme mesh/force 1.080 Step Time 39639000 79278.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43131e+03 2.42954e+04 1.77231e+04 2.03558e+02 3.38635e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63764e+04 -2.51427e+03 -2.59382e+05 6.09378e+02 -1.44870e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48597e+04 -9.00108e+04 1.42028e+06 2.93640e+02 2.50991e+02 Constr. rmsd 2.99277e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39639999 vol min/aver 0.343! load imb.: force 12.3% pme mesh/force 1.082 Step Time 39640000 79280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54814e+03 2.46633e+04 1.76991e+04 2.13285e+02 3.37907e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61318e+04 -2.13900e+03 -2.59110e+05 6.23784e+02 -1.43991e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53480e+04 -8.86427e+04 1.42025e+06 2.96254e+02 2.42927e+02 Constr. rmsd 3.16619e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39640999 vol min/aver 0.359! load imb.: force 11.0% pme mesh/force 1.068 Step Time 39641000 79282.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65103e+03 2.42793e+04 1.77615e+04 1.93764e+02 3.44066e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63484e+04 -2.92732e+03 -2.57866e+05 6.51380e+02 -1.43467e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59853e+04 -8.74816e+04 1.42023e+06 2.99665e+02 -4.43722e+02 Constr. rmsd 2.95637e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39641999 vol min/aver 0.353! load imb.: force 9.6% pme mesh/force 1.076 Step Time 39642000 79284.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59946e+03 2.41756e+04 1.77975e+04 2.02651e+02 3.44844e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63518e+04 -2.10399e+03 -2.58976e+05 6.15494e+02 -1.43889e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56127e+04 -8.82761e+04 1.42032e+06 2.97671e+02 8.80829e+01 Constr. rmsd 3.11223e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39642999 vol min/aver 0.355! load imb.: force 11.2% pme mesh/force 1.079 Step Time 39643000 79286.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60099e+03 2.40952e+04 1.76960e+04 1.60550e+02 3.42352e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63290e+04 -2.86104e+03 -2.57752e+05 6.40457e+02 -1.43668e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48406e+04 -8.88271e+04 1.42027e+06 2.93538e+02 1.26344e+02 Constr. rmsd 2.97133e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39643999 vol min/aver 0.343! load imb.: force 13.1% pme mesh/force 1.079 Step Time 39644000 79288.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51414e+03 2.42367e+04 1.77078e+04 1.87488e+02 3.39815e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64861e+04 -2.69873e+03 -2.58982e+05 6.17920e+02 -1.44533e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52651e+04 -8.92677e+04 1.42038e+06 2.95811e+02 -4.38295e+02 Constr. rmsd 3.02030e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39644999 vol min/aver 0.345! load imb.: force 11.4% pme mesh/force 1.077 Step Time 39645000 79290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60805e+03 2.43357e+04 1.77035e+04 1.80445e+02 3.37783e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64184e+04 -2.14688e+03 -2.59586e+05 6.16585e+02 -1.44493e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50594e+04 -8.94334e+04 1.42046e+06 2.94710e+02 2.16598e+02 Constr. rmsd 2.91028e-06 DD step 39645999 vol min/aver 0.361 load imb.: force 9.0% pme mesh/force 1.120 Step Time 39646000 79292.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40035e+03 2.40500e+04 1.79115e+04 1.79971e+02 3.47150e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63914e+04 -2.26102e+03 -2.59511e+05 6.02537e+02 -1.44764e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49600e+04 -8.98043e+04 1.42037e+06 2.94178e+02 3.25863e+02 Constr. rmsd 3.07149e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39646999 vol min/aver 0.344! load imb.: force 11.7% pme mesh/force 1.092 Step Time 39647000 79294.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40049e+03 2.44693e+04 1.76233e+04 2.24608e+02 3.39020e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66484e+04 -2.96347e+03 -2.58989e+05 6.03916e+02 -1.44593e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47930e+04 -8.97996e+04 1.42046e+06 2.93284e+02 -2.62175e+02 Constr. rmsd 3.01550e-06 DD step 39647999 vol min/aver 0.334 load imb.: force 11.1% pme mesh/force 1.061 Step Time 39648000 79296.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43638e+03 2.42008e+04 1.77025e+04 2.07662e+02 3.40972e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65695e+04 -1.84615e+03 -2.60170e+05 6.04142e+02 -1.44885e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48910e+04 -8.99942e+04 1.42040e+06 2.93808e+02 4.63078e+01 Constr. rmsd 2.98934e-06 DD step 39648999 vol min/aver 0.328 load imb.: force 11.8% pme mesh/force 1.112 Step Time 39649000 79298.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50041e+03 2.43239e+04 1.78497e+04 1.76464e+02 3.36624e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64799e+04 -2.62871e+03 -2.59611e+05 6.40210e+02 -1.44903e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53571e+04 -8.95458e+04 1.42055e+06 2.96303e+02 -2.18557e+02 Constr. rmsd 3.04616e-06 DD step 39649999 vol min/aver 0.308 load imb.: force 11.2% pme mesh/force 1.065 Step Time 39650000 79300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50223e+03 2.43168e+04 1.77363e+04 1.75801e+02 3.39904e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65924e+04 -2.57160e+03 -2.59075e+05 6.55322e+02 -1.44269e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42511e+04 -9.00180e+04 1.42073e+06 2.90383e+02 -4.48727e+02 Constr. rmsd 3.01030e-06 DD step 39650999 vol min/aver 0.330 load imb.: force 8.9% pme mesh/force 1.132 Step Time 39651000 79302.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51332e+03 2.46131e+04 1.77973e+04 1.84849e+02 3.40695e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65296e+04 -2.40920e+03 -2.60132e+05 6.56117e+02 -1.44840e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53887e+04 -8.94515e+04 1.42076e+06 2.96472e+02 -2.87744e+02 Constr. rmsd 3.00178e-06 DD step 39651999 vol min/aver 0.304 load imb.: force 11.1% pme mesh/force 1.079 Step Time 39652000 79304.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50390e+03 2.44637e+04 1.79046e+04 2.11428e+02 3.39657e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64907e+04 -2.50659e+03 -2.59603e+05 6.31254e+02 -1.44508e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50499e+04 -8.94580e+04 1.42083e+06 2.94659e+02 8.01684e+01 Constr. rmsd 2.96983e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39652999 vol min/aver 0.296! load imb.: force 10.4% pme mesh/force 1.079 Step Time 39653000 79306.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.82006e+03 2.43745e+04 1.79702e+04 1.59735e+02 3.43609e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67029e+04 -2.80498e+03 -2.59041e+05 6.11247e+02 -1.43771e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59351e+04 -8.78358e+04 1.42095e+06 2.99397e+02 -1.82964e+02 Constr. rmsd 3.03375e-06 DD step 39653999 vol min/aver 0.308 load imb.: force 10.2% pme mesh/force 1.124 Step Time 39654000 79308.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52694e+03 2.47794e+04 1.76347e+04 1.60485e+02 3.43107e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67213e+04 -2.60442e+03 -2.59635e+05 6.15531e+02 -1.44370e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51417e+04 -8.92278e+04 1.42104e+06 2.95150e+02 -2.18132e+02 Constr. rmsd 2.95071e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39654999 vol min/aver 0.298! load imb.: force 16.6% pme mesh/force 1.058 Step Time 39655000 79310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48161e+03 2.45568e+04 1.77288e+04 2.16758e+02 3.35610e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66662e+04 -2.99508e+03 -2.59040e+05 6.31298e+02 -1.44397e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54080e+04 -8.89890e+04 1.42097e+06 2.96576e+02 -5.15806e+01 Constr. rmsd 3.08454e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39655999 vol min/aver 0.313! load imb.: force 11.1% pme mesh/force 1.081 Step Time 39656000 79312.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62121e+03 2.45702e+04 1.78397e+04 2.25175e+02 3.41091e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65768e+04 -2.33603e+03 -2.59664e+05 5.99227e+02 -1.44156e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51252e+04 -8.90313e+04 1.42092e+06 2.95062e+02 -2.13589e+01 Constr. rmsd 3.03645e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39656999 vol min/aver 0.316! load imb.: force 11.3% pme mesh/force 1.109 Step Time 39657000 79314.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68577e+03 2.44444e+04 1.77975e+04 1.93015e+02 3.47061e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67006e+04 -2.69948e+03 -2.58740e+05 6.40590e+02 -1.43507e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48245e+04 -8.86826e+04 1.42090e+06 2.93452e+02 -7.57105e+01 Constr. rmsd 2.93726e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39657999 vol min/aver 0.318! load imb.: force 12.6% pme mesh/force 1.101 Step Time 39658000 79316.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67678e+03 2.46594e+04 1.76856e+04 1.75968e+02 3.32832e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67320e+04 -2.53174e+03 -2.59482e+05 6.20322e+02 -1.44135e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48780e+04 -8.92573e+04 1.42107e+06 2.93738e+02 -3.43954e+02 Constr. rmsd 2.96754e-06 DD step 39658999 vol min/aver 0.299 load imb.: force 9.8% pme mesh/force 1.139 Step Time 39659000 79318.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51860e+03 2.40068e+04 1.79060e+04 2.05346e+02 3.49693e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66543e+04 -2.09006e+03 -2.60079e+05 5.87206e+02 -1.44794e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50864e+04 -8.97074e+04 1.42101e+06 2.94854e+02 2.42346e+02 Constr. rmsd 3.00590e-06 DD step 39659999 vol min/aver 0.310 load imb.: force 12.3% pme mesh/force 1.117 Step Time 39660000 79320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63027e+03 2.43513e+04 1.76909e+04 1.53307e+02 3.43186e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65756e+04 -2.30844e+03 -2.59798e+05 6.01194e+02 -1.44672e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49829e+04 -8.96894e+04 1.42103e+06 2.94300e+02 -9.28634e+01 Constr. rmsd 3.02778e-06 DD step 39660999 vol min/aver 0.300 load imb.: force 10.2% pme mesh/force 1.094 Step Time 39661000 79322.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52156e+03 2.43726e+04 1.77454e+04 2.28048e+02 3.50417e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66268e+04 -1.54395e+03 -2.60201e+05 5.95553e+02 -1.44151e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51313e+04 -8.90193e+04 1.42103e+06 2.95095e+02 3.64566e+02 Constr. rmsd 3.06006e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39661999 vol min/aver 0.320! load imb.: force 10.3% pme mesh/force 1.108 Step Time 39662000 79324.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39619e+03 2.45090e+04 1.76400e+04 1.99815e+02 3.37424e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65428e+04 -2.02897e+03 -2.59850e+05 6.08706e+02 -1.44609e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48567e+04 -8.97519e+04 1.42100e+06 2.93625e+02 2.11618e+02 Constr. rmsd 2.85937e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39662999 vol min/aver 0.317! load imb.: force 12.7% pme mesh/force 1.099 Step Time 39663000 79326.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52378e+03 2.42305e+04 1.76277e+04 2.07235e+02 3.26635e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65313e+04 -2.50043e+03 -2.59191e+05 6.21112e+02 -1.44684e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53587e+04 -8.93253e+04 1.42088e+06 2.96311e+02 -2.82050e+02 Constr. rmsd 3.09809e-06 DD step 39663999 vol min/aver 0.315 load imb.: force 9.6% pme mesh/force 1.101 Step Time 39664000 79328.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46765e+03 2.44044e+04 1.78379e+04 1.68147e+02 3.33801e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64613e+04 -2.76725e+03 -2.58808e+05 6.40529e+02 -1.44257e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51724e+04 -8.90845e+04 1.42101e+06 2.95314e+02 -3.22642e+02 Constr. rmsd 3.03728e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39664999 vol min/aver 0.324! load imb.: force 10.9% pme mesh/force 1.094 Step Time 39665000 79330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41179e+03 2.45709e+04 1.79079e+04 1.94198e+02 3.33160e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63916e+04 -2.52924e+03 -2.59544e+05 6.32488e+02 -1.44632e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52494e+04 -8.93830e+04 1.42112e+06 2.95726e+02 -7.89683e+01 Constr. rmsd 3.02454e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39665999 vol min/aver 0.326! load imb.: force 11.2% pme mesh/force 1.086 Step Time 39666000 79332.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38163e+03 2.48566e+04 1.78812e+04 1.47381e+02 3.50089e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62274e+04 -3.14391e+03 -2.57929e+05 6.46825e+02 -1.43431e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58297e+04 -8.76016e+04 1.42114e+06 2.98833e+02 1.84277e+02 Constr. rmsd 3.04120e-06 DD step 39666999 vol min/aver 0.327 load imb.: force 9.9% pme mesh/force 1.097 Step Time 39667000 79334.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45495e+03 2.45211e+04 1.79377e+04 1.82656e+02 3.47004e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62747e+04 -3.12362e+03 -2.57830e+05 6.43316e+02 -1.43469e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60246e+04 -8.74446e+04 1.42115e+06 2.99876e+02 1.15468e+02 Constr. rmsd 3.24962e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39667999 vol min/aver 0.316! load imb.: force 11.0% pme mesh/force 1.087 Step Time 39668000 79336.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66226e+03 2.45440e+04 1.79380e+04 2.12727e+02 3.50981e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65386e+04 -2.88701e+03 -2.57659e+05 6.18062e+02 -1.42523e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62896e+04 -8.62332e+04 1.42122e+06 3.01294e+02 -1.30013e+02 Constr. rmsd 2.90017e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39668999 vol min/aver 0.335! load imb.: force 9.6% pme mesh/force 1.091 Step Time 39669000 79338.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48056e+03 2.45285e+04 1.79429e+04 1.90886e+02 3.40255e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64923e+04 -2.95919e+03 -2.58299e+05 5.97816e+02 -1.43623e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47687e+04 -8.88541e+04 1.42125e+06 2.93154e+02 -9.96370e+01 Constr. rmsd 2.99243e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39669999 vol min/aver 0.327! load imb.: force 11.0% pme mesh/force 1.068 Step Time 39670000 79340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60833e+03 2.42772e+04 1.79804e+04 1.76475e+02 3.31307e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61320e+04 -2.49644e+03 -2.59366e+05 6.44352e+02 -1.44730e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54664e+04 -8.92640e+04 1.42144e+06 2.96888e+02 2.23316e+02 Constr. rmsd 2.97975e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39670999 vol min/aver 0.330! load imb.: force 10.4% pme mesh/force 1.097 Step Time 39671000 79342.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36768e+03 2.43937e+04 1.77851e+04 2.31261e+02 3.36168e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61580e+04 -2.23921e+03 -2.58879e+05 5.98567e+02 -1.44222e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51849e+04 -8.90374e+04 1.42134e+06 2.95382e+02 4.46448e+02 Constr. rmsd 2.98894e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39671999 vol min/aver 0.338! load imb.: force 10.3% pme mesh/force 1.094 Step Time 39672000 79344.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51450e+03 2.42875e+04 1.79766e+04 1.91691e+02 3.44528e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61472e+04 -1.94907e+03 -2.59488e+05 5.80187e+02 -1.44294e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55534e+04 -8.87403e+04 1.42148e+06 2.97354e+02 -2.12343e+02 Constr. rmsd 3.04430e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39672999 vol min/aver 0.327! load imb.: force 13.1% pme mesh/force 1.035 Step Time 39673000 79346.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54491e+03 2.45571e+04 1.78938e+04 2.06717e+02 3.34723e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61405e+04 -2.82835e+03 -2.58695e+05 6.42539e+02 -1.44191e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58368e+04 -8.83538e+04 1.42160e+06 2.98870e+02 -4.72714e+02 Constr. rmsd 3.17697e-06 DD step 39673999 vol min/aver 0.335 load imb.: force 11.8% pme mesh/force 1.119 Step Time 39674000 79348.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57321e+03 2.45837e+04 1.79573e+04 1.69871e+02 3.47345e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65039e+04 -2.02686e+03 -2.59971e+05 6.24114e+02 -1.44112e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46955e+04 -8.94170e+04 1.42153e+06 2.92762e+02 2.33203e+02 Constr. rmsd 2.82138e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39674999 vol min/aver 0.334! load imb.: force 9.2% pme mesh/force 1.098 Step Time 39675000 79350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65026e+03 2.44264e+04 1.78177e+04 2.24726e+02 3.43319e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62348e+04 -1.77579e+03 -2.59509e+05 6.43196e+02 -1.43854e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61106e+04 -8.77436e+04 1.42143e+06 3.00336e+02 4.19615e+02 Constr. rmsd 3.10576e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39675999 vol min/aver 0.332! load imb.: force 9.8% pme mesh/force 1.115 Step Time 39676000 79352.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50829e+03 2.46113e+04 1.79173e+04 2.05981e+02 3.45327e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62180e+04 -2.54313e+03 -2.58764e+05 6.15084e+02 -1.43778e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56101e+04 -8.81677e+04 1.42148e+06 2.97657e+02 3.22654e+02 Constr. rmsd 3.09241e-06 DD step 39676999 vol min/aver 0.328 load imb.: force 7.3% pme mesh/force 1.080 Step Time 39677000 79354.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38911e+03 2.46324e+04 1.79264e+04 1.60916e+02 3.48815e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64216e+04 -2.37603e+03 -2.58941e+05 5.91404e+02 -1.43707e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60913e+04 -8.76156e+04 1.42160e+06 3.00233e+02 5.78904e+02 Constr. rmsd 3.07750e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39677999 vol min/aver 0.333! load imb.: force 11.4% pme mesh/force 1.082 Step Time 39678000 79356.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49814e+03 2.43270e+04 1.77893e+04 1.59978e+02 3.52528e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62317e+04 -2.42967e+03 -2.58881e+05 6.34784e+02 -1.44145e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59431e+04 -8.82018e+04 1.42148e+06 2.99440e+02 -8.34708e+01 Constr. rmsd 3.02498e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39678999 vol min/aver 0.321! load imb.: force 9.5% pme mesh/force 1.080 Step Time 39679000 79358.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54981e+03 2.40117e+04 1.78792e+04 1.92259e+02 3.37778e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62133e+04 -1.85014e+03 -2.59634e+05 6.51150e+02 -1.44609e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60313e+04 -8.85773e+04 1.42151e+06 2.99912e+02 -1.76958e+01 Constr. rmsd 3.06402e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39679999 vol min/aver 0.326! load imb.: force 11.3% pme mesh/force 1.109 Step Time 39680000 79360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46885e+03 2.46008e+04 1.79248e+04 2.06458e+02 3.51267e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60521e+04 -2.24086e+03 -2.59131e+05 6.26887e+02 -1.43979e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56717e+04 -8.83073e+04 1.42164e+06 2.97987e+02 1.93643e+02 Constr. rmsd 2.93205e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39680999 vol min/aver 0.337! load imb.: force 9.7% pme mesh/force 1.085 Step Time 39681000 79362.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61697e+03 2.45875e+04 1.80475e+04 1.42344e+02 3.36640e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61261e+04 -2.38358e+03 -2.59105e+05 6.43994e+02 -1.43958e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60734e+04 -8.78841e+04 1.42169e+06 3.00137e+02 -4.64689e+02 Constr. rmsd 2.99880e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39681999 vol min/aver 0.308! load imb.: force 12.7% pme mesh/force 1.070 Step Time 39682000 79364.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48640e+03 2.42820e+04 1.79081e+04 1.83306e+02 3.51856e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63078e+04 -2.32634e+03 -2.58995e+05 6.15022e+02 -1.44020e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55495e+04 -8.84703e+04 1.42178e+06 2.97333e+02 4.83963e+02 Constr. rmsd 3.00286e-06 DD step 39682999 vol min/aver 0.340 load imb.: force 11.4% pme mesh/force 1.083 Step Time 39683000 79366.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47763e+03 2.43857e+04 1.77479e+04 1.76936e+02 3.40823e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61558e+04 -2.19042e+03 -2.59075e+05 6.30559e+02 -1.44283e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45047e+04 -8.97782e+04 1.42191e+06 2.91740e+02 1.16666e+02 Constr. rmsd 2.87398e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39683999 vol min/aver 0.329! load imb.: force 10.2% pme mesh/force 1.084 Step Time 39684000 79368.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54771e+03 2.44713e+04 1.78992e+04 1.94137e+02 3.38544e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64186e+04 -2.52761e+03 -2.59108e+05 6.28991e+02 -1.44091e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48643e+04 -8.92263e+04 1.42200e+06 2.93665e+02 3.82200e+01 Constr. rmsd 2.88771e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39684999 vol min/aver 0.334! load imb.: force 9.2% pme mesh/force 1.111 Step Time 39685000 79370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60935e+03 2.43573e+04 1.76399e+04 1.85009e+02 3.36667e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62662e+04 -2.27953e+03 -2.59368e+05 6.08659e+02 -1.44615e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48999e+04 -8.97148e+04 1.42201e+06 2.93856e+02 2.04602e+02 Constr. rmsd 2.89425e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39685999 vol min/aver 0.345! load imb.: force 9.8% pme mesh/force 1.108 Step Time 39686000 79372.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51123e+03 2.42316e+04 1.79760e+04 1.83518e+02 3.42498e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61268e+04 -2.92988e+03 -2.58536e+05 6.18894e+02 -1.44393e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58722e+04 -8.85208e+04 1.42205e+06 2.99060e+02 1.35878e+02 Constr. rmsd 3.03110e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39686999 vol min/aver 0.333! load imb.: force 9.5% pme mesh/force 1.066 Step Time 39687000 79374.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33214e+03 2.40455e+04 1.78404e+04 1.73970e+02 3.42115e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61656e+04 -2.20172e+03 -2.60008e+05 6.26476e+02 -1.45605e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56434e+04 -8.99616e+04 1.42205e+06 2.97835e+02 2.80016e+02 Constr. rmsd 3.10657e-06 DD step 39687999 vol min/aver 0.339 load imb.: force 8.7% pme mesh/force 1.069 Step Time 39688000 79376.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48021e+03 2.43162e+04 1.79050e+04 1.55982e+02 3.46646e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61245e+04 -2.00885e+03 -2.59717e+05 5.78703e+02 -1.44698e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51310e+04 -8.95674e+04 1.42202e+06 2.95093e+02 5.69019e+02 Constr. rmsd 2.94740e-06 DD step 39688999 vol min/aver 0.334 load imb.: force 13.7% pme mesh/force 1.052 Step Time 39689000 79378.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53626e+03 2.41301e+04 1.77989e+04 1.82931e+02 3.34891e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60764e+04 -2.34156e+03 -2.59382e+05 6.10429e+02 -1.45040e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52704e+04 -8.97697e+04 1.42201e+06 2.95839e+02 -3.34361e+02 Constr. rmsd 3.05212e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39689999 vol min/aver 0.355! load imb.: force 11.1% pme mesh/force 1.079 Step Time 39690000 79380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34871e+03 2.41837e+04 1.79653e+04 1.68208e+02 3.48353e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61338e+04 -2.54193e+03 -2.59585e+05 6.06197e+02 -1.45237e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50338e+04 -9.02035e+04 1.42221e+06 2.94573e+02 -2.79763e+01 Constr. rmsd 2.95464e-06 DD step 39690999 vol min/aver 0.334 load imb.: force 9.9% pme mesh/force 1.104 Step Time 39691000 79382.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54388e+03 2.44460e+04 1.79226e+04 1.92963e+02 3.39815e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58050e+04 -2.36095e+03 -2.59589e+05 6.48089e+02 -1.44993e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52371e+04 -8.97562e+04 1.42256e+06 2.95661e+02 1.36556e+02 Constr. rmsd 2.92474e-06 DD step 39691999 vol min/aver 0.331 load imb.: force 11.0% pme mesh/force 1.072 Step Time 39692000 79384.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36965e+03 2.40401e+04 1.77135e+04 1.78627e+02 3.31881e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62180e+04 -2.08349e+03 -2.59878e+05 6.19926e+02 -1.45503e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54422e+04 -9.00606e+04 1.42241e+06 2.96758e+02 1.56926e+02 Constr. rmsd 2.98605e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39692999 vol min/aver 0.334! load imb.: force 12.0% pme mesh/force 1.087 Step Time 39693000 79386.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44675e+03 2.49976e+04 1.78416e+04 1.96485e+02 3.40962e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60625e+04 -2.93657e+03 -2.59150e+05 5.98443e+02 -1.44534e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52732e+04 -8.92608e+04 1.42243e+06 2.95854e+02 -6.20854e+02 Constr. rmsd 3.23079e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39693999 vol min/aver 0.313! load imb.: force 11.0% pme mesh/force 1.100 Step Time 39694000 79388.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37496e+03 2.44605e+04 1.77461e+04 1.83494e+02 3.40774e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61934e+04 -2.65760e+03 -2.58704e+05 6.22886e+02 -1.44373e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54016e+04 -8.89712e+04 1.42224e+06 2.96541e+02 -2.20390e+02 Constr. rmsd 3.04054e-06 DD step 39694999 vol min/aver 0.346 load imb.: force 9.9% pme mesh/force 1.074 Step Time 39695000 79390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42371e+03 2.40215e+04 1.78081e+04 1.87199e+02 3.57585e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64288e+04 -2.67089e+03 -2.58331e+05 6.25244e+02 -1.43932e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52752e+04 -8.86565e+04 1.42221e+06 2.95865e+02 2.23734e+02 Constr. rmsd 2.89259e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39695999 vol min/aver 0.328! load imb.: force 12.2% pme mesh/force 1.052 Step Time 39696000 79392.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63931e+03 2.40035e+04 1.79459e+04 2.06090e+02 3.45702e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63266e+04 -2.49818e+03 -2.59092e+05 6.36228e+02 -1.44376e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46870e+04 -8.96887e+04 1.42231e+06 2.92716e+02 -1.92376e+02 Constr. rmsd 2.92864e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39696999 vol min/aver 0.332! load imb.: force 12.5% pme mesh/force 1.106 Step Time 39697000 79394.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37361e+03 2.46522e+04 1.79191e+04 1.65548e+02 3.34755e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59394e+04 -2.30804e+03 -2.58744e+05 6.10234e+02 -1.44044e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57631e+04 -8.82811e+04 1.42234e+06 2.98476e+02 -1.22384e+02 Constr. rmsd 3.11081e-06 DD step 39697999 vol min/aver 0.340 load imb.: force 8.7% pme mesh/force 1.085 Step Time 39698000 79396.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41630e+03 2.49006e+04 1.78419e+04 1.97386e+02 3.47674e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62532e+04 -2.86053e+03 -2.58262e+05 6.16700e+02 -1.43420e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56052e+04 -8.78144e+04 1.42240e+06 2.97631e+02 -4.35896e+01 Constr. rmsd 3.06106e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39698999 vol min/aver 0.333! load imb.: force 10.5% pme mesh/force 1.108 Step Time 39699000 79398.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57804e+03 2.44416e+04 1.80219e+04 2.28217e+02 3.42253e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61843e+04 -2.10069e+03 -2.59278e+05 5.73157e+02 -1.43929e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50961e+04 -8.88325e+04 1.42254e+06 2.94906e+02 4.09038e+01 Constr. rmsd 3.04883e-06 DD step 39699999 vol min/aver 0.332 load imb.: force 11.2% pme mesh/force 1.104 Step Time 39700000 79400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60271e+03 2.45966e+04 1.79251e+04 1.76180e+02 3.34347e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61171e+04 -2.20602e+03 -2.59444e+05 5.91779e+02 -1.44297e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49854e+04 -8.93112e+04 1.42264e+06 2.94314e+02 -3.23655e+02 Constr. rmsd 2.86502e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39700999 vol min/aver 0.330! load imb.: force 9.2% pme mesh/force 1.100 Step Time 39701000 79402.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53089e+03 2.46290e+04 1.79401e+04 1.68541e+02 3.42063e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61853e+04 -1.74662e+03 -2.59643e+05 6.09821e+02 -1.43905e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51495e+04 -8.87558e+04 1.42261e+06 2.95192e+02 3.46718e+02 Constr. rmsd 2.96149e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39701999 vol min/aver 0.341! load imb.: force 11.2% pme mesh/force 1.085 Step Time 39702000 79404.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53675e+03 2.45399e+04 1.80162e+04 1.90259e+02 3.38968e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60969e+04 -2.18122e+03 -2.59513e+05 6.08824e+02 -1.44315e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57473e+04 -8.85682e+04 1.42264e+06 2.98392e+02 -3.75854e+00 Constr. rmsd 2.97228e-06 DD step 39702999 vol min/aver 0.344 load imb.: force 11.1% pme mesh/force 1.070 Step Time 39703000 79406.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61636e+03 2.43535e+04 1.79614e+04 1.95227e+02 3.52947e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63108e+04 -2.94385e+03 -2.58073e+05 6.42144e+02 -1.43408e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57263e+04 -8.76815e+04 1.42255e+06 2.98279e+02 -2.80821e+01 Constr. rmsd 3.21178e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39703999 vol min/aver 0.336! load imb.: force 11.0% pme mesh/force 1.098 Step Time 39704000 79408.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70023e+03 2.42556e+04 1.78945e+04 1.83053e+02 3.42178e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61975e+04 -2.40796e+03 -2.58595e+05 5.99216e+02 -1.43751e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60285e+04 -8.77225e+04 1.42258e+06 2.99897e+02 -1.40039e+02 Constr. rmsd 3.20331e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39704999 vol min/aver 0.350! load imb.: force 12.5% pme mesh/force 1.066 Step Time 39705000 79410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47567e+03 2.42579e+04 1.79657e+04 1.96746e+02 3.42360e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63471e+04 -2.18778e+03 -2.59888e+05 6.75212e+02 -1.44734e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59544e+04 -8.87793e+04 1.42279e+06 2.99500e+02 1.49512e+02 Constr. rmsd 2.99605e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39705999 vol min/aver 0.356! load imb.: force 11.5% pme mesh/force 1.092 Step Time 39706000 79412.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25981e+03 2.47643e+04 1.79836e+04 2.08208e+02 3.46743e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62740e+04 -1.93135e+03 -2.59186e+05 6.59347e+02 -1.43500e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55954e+04 -8.79049e+04 1.42282e+06 2.97578e+02 -2.07117e+02 Constr. rmsd 3.08325e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39706999 vol min/aver 0.342! load imb.: force 9.7% pme mesh/force 1.092 Step Time 39707000 79414.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49538e+03 2.44033e+04 1.80359e+04 1.96482e+02 3.38774e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63535e+04 -1.84189e+03 -2.59260e+05 6.90988e+02 -1.43539e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50653e+04 -8.84732e+04 1.42280e+06 2.94741e+02 8.77399e+01 Constr. rmsd 3.14201e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39707999 vol min/aver 0.334! load imb.: force 16.4% pme mesh/force 1.053 Step Time 39708000 79416.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43044e+03 2.42056e+04 1.79929e+04 2.28526e+02 3.41226e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60441e+04 -2.91125e+03 -2.57733e+05 6.32245e+02 -1.43698e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58625e+04 -8.78355e+04 1.42279e+06 2.99008e+02 8.53787e+01 Constr. rmsd 2.99223e-06 DD step 39708999 vol min/aver 0.307 load imb.: force 12.4% pme mesh/force 1.067 Step Time 39709000 79418.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36366e+03 2.39921e+04 1.78956e+04 2.11149e+02 3.39754e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61598e+04 -2.02930e+03 -2.60055e+05 5.98033e+02 -1.45467e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49983e+04 -9.04683e+04 1.42308e+06 2.94382e+02 4.26562e+02 Constr. rmsd 2.90207e-06 DD step 39709999 vol min/aver 0.297 load imb.: force 11.0% pme mesh/force 1.081 Step Time 39710000 79420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53298e+03 2.42087e+04 1.77376e+04 1.51528e+02 3.27325e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61401e+04 -2.08898e+03 -2.59593e+05 5.96984e+02 -1.45040e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50868e+04 -8.99536e+04 1.42303e+06 2.94856e+02 -5.06021e+02 Constr. rmsd 3.01110e-06 DD step 39710999 vol min/aver 0.318 load imb.: force 20.9% pme mesh/force 1.052 Step Time 39711000 79422.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38203e+03 2.43563e+04 1.79565e+04 1.87595e+02 3.44543e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61716e+04 -1.92736e+03 -2.59869e+05 6.42385e+02 -1.44654e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53696e+04 -8.92845e+04 1.42309e+06 2.96370e+02 8.00468e+02 Constr. rmsd 3.03549e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39711999 vol min/aver 0.295! load imb.: force 10.6% pme mesh/force 1.131 Step Time 39712000 79424.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40949e+03 2.38292e+04 1.78761e+04 1.89680e+02 3.46430e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63964e+04 -2.01136e+03 -2.59544e+05 6.36036e+02 -1.44754e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56565e+04 -8.90976e+04 1.42300e+06 2.97906e+02 6.41747e+02 Constr. rmsd 3.01811e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39712999 vol min/aver 0.311! load imb.: force 12.3% pme mesh/force 1.092 Step Time 39713000 79426.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42788e+03 2.44256e+04 1.78778e+04 1.90161e+02 3.44348e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62415e+04 -2.62249e+03 -2.58919e+05 6.32565e+02 -1.44303e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53236e+04 -8.89791e+04 1.42295e+06 2.96123e+02 -4.76720e+02 Constr. rmsd 2.99980e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39713999 vol min/aver 0.319! load imb.: force 11.2% pme mesh/force 1.066 Step Time 39714000 79428.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53337e+03 2.43728e+04 1.78752e+04 1.83884e+02 3.49301e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65397e+04 -1.94368e+03 -2.59554e+05 5.97628e+02 -1.43902e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51019e+04 -8.88006e+04 1.42316e+06 2.94937e+02 4.55105e+02 Constr. rmsd 3.08347e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39714999 vol min/aver 0.320! load imb.: force 10.5% pme mesh/force 1.098 Step Time 39715000 79430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60119e+03 2.42747e+04 1.79268e+04 1.73058e+02 3.40566e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64426e+04 -2.96191e+03 -2.58382e+05 6.10828e+02 -1.43909e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46354e+04 -8.92734e+04 1.42319e+06 2.92440e+02 2.40408e+02 Constr. rmsd 2.87893e-06 DD step 39715999 vol min/aver 0.310 load imb.: force 10.5% pme mesh/force 1.044 Step Time 39716000 79432.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46146e+03 2.42197e+04 1.79680e+04 2.19343e+02 3.47416e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64745e+04 -2.34880e+03 -2.59351e+05 6.58684e+02 -1.44224e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55009e+04 -8.87232e+04 1.42317e+06 2.97073e+02 6.19975e+01 Constr. rmsd 3.00486e-06 DD step 39716999 vol min/aver 0.306 load imb.: force 10.6% pme mesh/force 1.085 Step Time 39717000 79434.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51685e+03 2.45484e+04 1.77675e+04 1.76569e+02 3.33887e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62944e+04 -2.74716e+03 -2.58398e+05 6.52522e+02 -1.43850e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45261e+04 -8.93239e+04 1.42310e+06 2.91855e+02 -4.62788e+02 Constr. rmsd 3.10719e-06 DD step 39717999 vol min/aver 0.303 load imb.: force 10.2% pme mesh/force 1.113 Step Time 39718000 79436.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41809e+03 2.43545e+04 1.77838e+04 1.70942e+02 3.39923e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64398e+04 -1.77757e+03 -2.60373e+05 5.85243e+02 -1.44999e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51998e+04 -8.97991e+04 1.42307e+06 2.95461e+02 9.31758e+01 Constr. rmsd 3.08897e-06 DD step 39718999 vol min/aver 0.308 load imb.: force 11.6% pme mesh/force 1.115 Step Time 39719000 79438.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53939e+03 2.43898e+04 1.79239e+04 2.02785e+02 3.48620e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59585e+04 -1.92443e+03 -2.59360e+05 6.39013e+02 -1.44145e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55918e+04 -8.85533e+04 1.42295e+06 2.97559e+02 2.77471e+01 Constr. rmsd 2.97896e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39719999 vol min/aver 0.302! load imb.: force 10.8% pme mesh/force 1.080 Step Time 39720000 79440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49879e+03 2.44052e+04 1.79205e+04 1.99096e+02 3.45252e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62015e+04 -2.47595e+03 -2.58642e+05 6.87655e+02 -1.43753e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52790e+04 -8.84742e+04 1.42314e+06 2.95885e+02 -2.56026e+02 Constr. rmsd 3.08162e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39720999 vol min/aver 0.308! load imb.: force 10.8% pme mesh/force 1.090 Step Time 39721000 79442.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59933e+03 2.43163e+04 1.81682e+04 1.59482e+02 3.39429e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58577e+04 -2.70599e+03 -2.58169e+05 6.41007e+02 -1.43739e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51650e+04 -8.85741e+04 1.42338e+06 2.95275e+02 -2.63186e+02 Constr. rmsd 2.91439e-06 DD step 39721999 vol min/aver 0.317 load imb.: force 12.3% pme mesh/force 1.066 Step Time 39722000 79444.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50596e+03 2.43860e+04 1.80896e+04 2.14189e+02 3.48140e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63679e+04 -1.84774e+03 -2.59321e+05 6.39711e+02 -1.43484e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62882e+04 -8.71956e+04 1.42340e+06 3.01287e+02 8.33203e+01 Constr. rmsd 3.04567e-06 DD step 39722999 vol min/aver 0.313 load imb.: force 11.5% pme mesh/force 1.063 Step Time 39723000 79446.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59681e+03 2.43712e+04 1.79238e+04 1.76379e+02 3.37506e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61968e+04 -2.12514e+03 -2.58902e+05 6.60949e+02 -1.43726e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56986e+04 -8.80279e+04 1.42335e+06 2.98131e+02 3.76925e+01 Constr. rmsd 2.93054e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39723999 vol min/aver 0.334! load imb.: force 11.1% pme mesh/force 1.088 Step Time 39724000 79448.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56302e+03 2.45298e+04 1.79824e+04 1.48001e+02 3.46967e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61538e+04 -2.98138e+03 -2.57795e+05 6.67081e+02 -1.43263e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55677e+04 -8.76954e+04 1.42324e+06 2.97430e+02 -2.37027e+02 Constr. rmsd 3.00928e-06 DD step 39724999 vol min/aver 0.331 load imb.: force 10.2% pme mesh/force 1.106 Step Time 39725000 79450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53406e+03 2.47163e+04 1.78494e+04 2.03760e+02 3.41813e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61801e+04 -2.40484e+03 -2.58665e+05 6.11629e+02 -1.43556e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61158e+04 -8.74403e+04 1.42338e+06 3.00364e+02 -1.61740e+02 Constr. rmsd 2.92617e-06 DD step 39725999 vol min/aver 0.312 load imb.: force 10.3% pme mesh/force 1.111 Step Time 39726000 79452.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41642e+03 2.46856e+04 1.81185e+04 1.86471e+02 3.43508e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61078e+04 -2.06868e+03 -2.58881e+05 5.96052e+02 -1.43404e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52738e+04 -8.81304e+04 1.42336e+06 2.95857e+02 -5.38999e+02 Constr. rmsd 3.07332e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39726999 vol min/aver 0.339! load imb.: force 9.3% pme mesh/force 1.097 Step Time 39727000 79454.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57321e+03 2.41345e+04 1.80005e+04 1.94626e+02 3.35276e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59998e+04 -1.79243e+03 -2.59448e+05 6.39665e+02 -1.44345e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54372e+04 -8.89079e+04 1.42347e+06 2.96732e+02 -5.82776e+01 Constr. rmsd 2.95850e-06 DD step 39727999 vol min/aver 0.361 load imb.: force 9.2% pme mesh/force 1.075 Step Time 39728000 79456.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31920e+03 2.44308e+04 1.78484e+04 1.69055e+02 3.38562e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61229e+04 -2.20481e+03 -2.59218e+05 6.41288e+02 -1.44505e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48114e+04 -8.96940e+04 1.42352e+06 2.93382e+02 -2.50483e+02 Constr. rmsd 2.88204e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39728999 vol min/aver 0.363! load imb.: force 10.7% pme mesh/force 1.087 Step Time 39729000 79458.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67644e+03 2.41147e+04 1.79425e+04 2.19040e+02 3.53102e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64017e+04 -2.95755e+03 -2.58465e+05 6.37418e+02 -1.43899e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46458e+04 -8.92534e+04 1.42361e+06 2.92496e+02 5.62062e+01 Constr. rmsd 2.99386e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39729999 vol min/aver 0.348! load imb.: force 9.2% pme mesh/force 1.077 Step Time 39730000 79460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43150e+03 2.42896e+04 1.78988e+04 1.65835e+02 3.42191e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65042e+04 -2.78019e+03 -2.59372e+05 6.38947e+02 -1.44802e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52132e+04 -8.95886e+04 1.42366e+06 2.95533e+02 2.25811e+02 Constr. rmsd 3.00525e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39730999 vol min/aver 0.364! load imb.: force 9.3% pme mesh/force 1.078 Step Time 39731000 79462.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48503e+03 2.45445e+04 1.79210e+04 1.79537e+02 3.36995e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63815e+04 -2.30391e+03 -2.59676e+05 6.51404e+02 -1.44447e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48017e+04 -8.96449e+04 1.42363e+06 2.93330e+02 -2.04422e+02 Constr. rmsd 2.89622e-06 DD step 39731999 vol min/aver 0.365 load imb.: force 11.3% pme mesh/force 1.063 Step Time 39732000 79464.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40243e+03 2.42304e+04 1.80227e+04 1.95027e+02 3.37675e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62695e+04 -2.46480e+03 -2.59524e+05 6.31522e+02 -1.44860e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49467e+04 -8.99136e+04 1.42375e+06 2.94106e+02 -9.75721e+00 Constr. rmsd 2.92025e-06 DD step 39732999 vol min/aver 0.347 load imb.: force 12.1% pme mesh/force 1.094 Step Time 39733000 79466.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41491e+03 2.40280e+04 1.80366e+04 2.41350e+02 3.39700e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60909e+04 -2.30817e+03 -2.59331e+05 6.39988e+02 -1.44791e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45120e+04 -9.02786e+04 1.42377e+06 2.91780e+02 -2.38456e+02 Constr. rmsd 2.87510e-06 DD step 39733999 vol min/aver 0.354 load imb.: force 11.9% pme mesh/force 1.079 Step Time 39734000 79468.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36816e+03 2.40523e+04 1.80641e+04 2.07812e+02 3.47485e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60926e+04 -1.80398e+03 -2.60229e+05 6.61941e+02 -1.45112e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45974e+04 -9.05144e+04 1.42375e+06 2.92237e+02 3.55141e+02 Constr. rmsd 2.96275e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39734999 vol min/aver 0.354! load imb.: force 9.7% pme mesh/force 1.086 Step Time 39735000 79470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39678e+03 2.43032e+04 1.78812e+04 1.87458e+02 3.44869e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62441e+04 -1.99245e+03 -2.59872e+05 5.97056e+02 -1.44806e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48954e+04 -8.99108e+04 1.42380e+06 2.93832e+02 -6.88827e+01 Constr. rmsd 3.08646e-06 DD step 39735999 vol min/aver 0.353 load imb.: force 12.9% pme mesh/force 1.039 Step Time 39736000 79472.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51507e+03 2.43219e+04 1.80205e+04 2.16301e+02 3.39646e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60525e+04 -2.41878e+03 -2.59821e+05 5.87432e+02 -1.45130e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49813e+04 -9.01485e+04 1.42393e+06 2.94292e+02 -2.98285e+02 Constr. rmsd 2.94096e-06 DD step 39736999 vol min/aver 0.358 load imb.: force 12.2% pme mesh/force 1.067 Step Time 39737000 79474.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42153e+03 2.43121e+04 1.80305e+04 2.02724e+02 3.41208e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60441e+04 -2.32417e+03 -2.60181e+05 5.91388e+02 -1.45491e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53608e+04 -9.01300e+04 1.42410e+06 2.96323e+02 -3.73135e+02 Constr. rmsd 3.03225e-06 DD step 39737999 vol min/aver 0.354 load imb.: force 10.0% pme mesh/force 1.088 Step Time 39738000 79476.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29362e+03 2.44129e+04 1.79376e+04 2.03262e+02 3.48580e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62695e+04 -2.58846e+03 -2.59289e+05 6.09729e+02 -1.44665e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43600e+04 -9.03047e+04 1.42397e+06 2.90966e+02 2.74402e+02 Constr. rmsd 2.95016e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39738999 vol min/aver 0.349! load imb.: force 12.6% pme mesh/force 1.045 Step Time 39739000 79478.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44065e+03 2.44454e+04 1.80344e+04 1.96471e+02 3.36658e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62041e+04 -3.16193e+03 -2.58469e+05 5.92450e+02 -1.44351e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55131e+04 -8.88382e+04 1.42407e+06 2.97138e+02 -3.21789e+02 Constr. rmsd 3.05348e-06 DD step 39739999 vol min/aver 0.369 load imb.: force 9.7% pme mesh/force 1.073 Step Time 39740000 79480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55738e+03 2.42468e+04 1.80163e+04 1.86808e+02 3.49301e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63291e+04 -2.03510e+03 -2.59603e+05 6.27432e+02 -1.44181e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50927e+04 -8.90887e+04 1.42410e+06 2.94888e+02 8.32012e+01 Constr. rmsd 3.02511e-06 DD step 39740999 vol min/aver 0.352 load imb.: force 11.0% pme mesh/force 1.085 Step Time 39741000 79482.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59052e+03 2.38739e+04 1.80439e+04 2.17502e+02 3.47841e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62916e+04 -2.67019e+03 -2.58924e+05 6.21584e+02 -1.44477e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54254e+04 -8.90514e+04 1.42415e+06 2.96668e+02 -3.10968e+02 Constr. rmsd 3.06175e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39741999 vol min/aver 0.354! load imb.: force 12.2% pme mesh/force 1.043 Step Time 39742000 79484.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42533e+03 2.44860e+04 1.80736e+04 1.82778e+02 3.45958e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60545e+04 -2.25902e+03 -2.59556e+05 6.10588e+02 -1.44522e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48424e+04 -8.96799e+04 1.42441e+06 2.93548e+02 -1.12622e+02 Constr. rmsd 2.98752e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39742999 vol min/aver 0.348! load imb.: force 10.8% pme mesh/force 1.098 Step Time 39743000 79486.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51810e+03 2.42468e+04 1.79983e+04 1.72953e+02 3.42210e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59630e+04 -2.21351e+03 -2.59412e+05 6.40905e+02 -1.44663e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51393e+04 -8.95240e+04 1.42438e+06 2.95137e+02 -2.01419e+02 Constr. rmsd 2.88469e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39743999 vol min/aver 0.346! load imb.: force 11.4% pme mesh/force 1.080 Step Time 39744000 79488.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53549e+03 2.42354e+04 1.81374e+04 1.68843e+02 3.44054e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61349e+04 -2.45799e+03 -2.59040e+05 6.05955e+02 -1.44240e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51773e+04 -8.90626e+04 1.42443e+06 2.95341e+02 -1.65820e+02 Constr. rmsd 3.09598e-06 DD step 39744999 vol min/aver 0.341 load imb.: force 11.0% pme mesh/force 1.068 Step Time 39745000 79490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47602e+03 2.39972e+04 1.82795e+04 2.05650e+02 3.41617e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59155e+04 -1.68568e+03 -2.60470e+05 5.92842e+02 -1.45273e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46344e+04 -9.06385e+04 1.42438e+06 2.92434e+02 -2.34152e+02 Constr. rmsd 3.00803e-06 DD step 39745999 vol min/aver 0.342 load imb.: force 13.9% pme mesh/force 1.046 Step Time 39746000 79492.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26573e+03 2.42407e+04 1.78389e+04 1.86765e+02 3.46860e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62491e+04 -2.12107e+03 -2.60044e+05 6.09777e+02 -1.45306e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50962e+04 -9.02094e+04 1.42446e+06 2.94906e+02 6.58205e+02 Constr. rmsd 3.04359e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39746999 vol min/aver 0.317! load imb.: force 13.0% pme mesh/force 1.078 Step Time 39747000 79494.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54782e+03 2.46890e+04 1.81670e+04 1.48639e+02 3.48997e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60004e+04 -3.51910e+03 -2.57352e+05 6.25724e+02 -1.43203e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58645e+04 -8.73383e+04 1.42452e+06 2.99019e+02 -3.12512e+02 Constr. rmsd 3.06543e-06 DD step 39747999 vol min/aver 0.343 load imb.: force 11.8% pme mesh/force 1.081 Step Time 39748000 79496.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51381e+03 2.43464e+04 1.80387e+04 1.90611e+02 3.38807e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60855e+04 -2.20135e+03 -2.59050e+05 6.38040e+02 -1.44050e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48260e+04 -8.92242e+04 1.42435e+06 2.93460e+02 -1.65720e+01 Constr. rmsd 3.08670e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39748999 vol min/aver 0.350! load imb.: force 13.9% pme mesh/force 1.033 Step Time 39749000 79498.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41559e+03 2.36824e+04 1.79984e+04 2.14367e+02 3.47674e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62952e+04 -2.31991e+03 -2.59484e+05 5.87288e+02 -1.45134e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48260e+04 -9.03080e+04 1.42434e+06 2.93460e+02 -4.93782e+02 Constr. rmsd 2.96545e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39749999 vol min/aver 0.361! load imb.: force 9.7% pme mesh/force 1.076 Step Time 39750000 79500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37812e+03 2.46672e+04 1.78881e+04 1.91615e+02 3.36447e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63265e+04 -2.08230e+03 -2.59182e+05 6.11932e+02 -1.43836e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51847e+04 -8.86515e+04 1.42433e+06 2.95380e+02 8.82342e+01 Constr. rmsd 2.99699e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39750999 vol min/aver 0.347! load imb.: force 14.1% pme mesh/force 1.038 Step Time 39751000 79502.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42826e+03 2.42229e+04 1.79821e+04 1.91768e+02 3.56173e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66710e+04 -2.32599e+03 -2.59297e+05 5.82899e+02 -1.43982e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60289e+04 -8.79530e+04 1.42445e+06 2.99899e+02 4.47135e+02 Constr. rmsd 3.09682e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39751999 vol min/aver 0.358! load imb.: force 11.7% pme mesh/force 1.054 Step Time 39752000 79504.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45243e+03 2.44296e+04 1.80394e+04 1.54378e+02 3.48316e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62824e+04 -2.50387e+03 -2.58504e+05 6.18156e+02 -1.43548e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55405e+04 -8.80078e+04 1.42463e+06 2.97285e+02 -1.16704e+02 Constr. rmsd 2.94256e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39752999 vol min/aver 0.339! load imb.: force 11.0% pme mesh/force 1.053 Step Time 39753000 79506.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43547e+03 2.39998e+04 1.80058e+04 1.56894e+02 3.46811e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64661e+04 -2.32089e+03 -2.58961e+05 6.29388e+02 -1.44120e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49054e+04 -8.92151e+04 1.42448e+06 2.93885e+02 3.61050e+02 Constr. rmsd 3.07583e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39753999 vol min/aver 0.354! load imb.: force 10.5% pme mesh/force 1.040 Step Time 39754000 79508.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51528e+03 2.43399e+04 1.80737e+04 1.93458e+02 3.46381e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62496e+04 -2.66404e+03 -2.58711e+05 6.27624e+02 -1.43912e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58261e+04 -8.80855e+04 1.42468e+06 2.98813e+02 2.46337e+02 Constr. rmsd 2.98078e-06 DD step 39754999 vol min/aver 0.360 load imb.: force 11.7% pme mesh/force 1.078 Step Time 39755000 79510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61088e+03 2.42444e+04 1.80925e+04 2.12468e+02 3.42517e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65563e+04 -2.65480e+03 -2.58870e+05 6.18788e+02 -1.43765e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49858e+04 -8.87788e+04 1.42458e+06 2.94316e+02 -9.64928e+01 Constr. rmsd 3.00910e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39755999 vol min/aver 0.367! load imb.: force 8.8% pme mesh/force 1.086 Step Time 39756000 79512.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38245e+03 2.40535e+04 1.80334e+04 2.08593e+02 3.45087e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61534e+04 -2.11897e+03 -2.59302e+05 6.24796e+02 -1.44514e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47103e+04 -8.98040e+04 1.42461e+06 2.92841e+02 3.73390e+02 Constr. rmsd 3.04105e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39756999 vol min/aver 0.350! load imb.: force 10.0% pme mesh/force 1.095 Step Time 39757000 79514.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54082e+03 2.41062e+04 1.80969e+04 1.74903e+02 3.45577e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61128e+04 -1.98109e+03 -2.59265e+05 5.98377e+02 -1.44161e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50292e+04 -8.91314e+04 1.42465e+06 2.94548e+02 1.69033e+01 Constr. rmsd 3.08367e-06 DD step 39757999 vol min/aver 0.359 load imb.: force 11.5% pme mesh/force 1.105 Step Time 39758000 79516.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57019e+03 2.44668e+04 1.79783e+04 1.69387e+02 3.39197e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64139e+04 -1.55483e+03 -2.59760e+05 5.84877e+02 -1.43740e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50872e+04 -8.86525e+04 1.42465e+06 2.94858e+02 2.75559e+02 Constr. rmsd 2.87589e-06 DD step 39758999 vol min/aver 0.320 load imb.: force 12.0% pme mesh/force 1.051 Step Time 39759000 79518.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38245e+03 2.36175e+04 1.79507e+04 1.83079e+02 3.58430e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65486e+04 -2.36610e+03 -2.58757e+05 6.17287e+02 -1.44239e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49765e+04 -8.92630e+04 1.42470e+06 2.94266e+02 3.95185e+02 Constr. rmsd 3.13308e-06 DD step 39759999 vol min/aver 0.350 load imb.: force 10.2% pme mesh/force 1.104 Step Time 39760000 79520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29442e+03 2.41782e+04 1.79285e+04 1.85056e+02 3.39897e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64130e+04 -2.26417e+03 -2.59221e+05 6.14198e+02 -1.44473e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52087e+04 -8.92638e+04 1.42479e+06 2.95509e+02 5.14036e+02 Constr. rmsd 2.99508e-06 DD step 39760999 vol min/aver 0.350 load imb.: force 10.7% pme mesh/force 1.103 Step Time 39761000 79522.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39445e+03 2.41915e+04 1.79192e+04 1.76477e+02 3.41433e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64133e+04 -1.73978e+03 -2.60022e+05 6.09440e+02 -1.44643e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46991e+04 -8.99439e+04 1.42490e+06 2.92781e+02 4.51309e+02 Constr. rmsd 3.03238e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39761999 vol min/aver 0.357! load imb.: force 13.9% pme mesh/force 1.099 Step Time 39762000 79524.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54766e+03 2.40884e+04 1.78993e+04 1.59997e+02 3.38376e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62903e+04 -1.77581e+03 -2.59604e+05 6.00066e+02 -1.44410e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52482e+04 -8.91621e+04 1.42491e+06 2.95720e+02 -1.19635e+02 Constr. rmsd 3.08667e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39762999 vol min/aver 0.336! load imb.: force 9.8% pme mesh/force 1.065 Step Time 39763000 79526.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44827e+03 2.42120e+04 1.80128e+04 1.84273e+02 3.51065e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66040e+04 -2.32735e+03 -2.58984e+05 6.59345e+02 -1.43680e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57402e+04 -8.79393e+04 1.42496e+06 2.98354e+02 9.35181e+01 Constr. rmsd 3.07968e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39763999 vol min/aver 0.348! load imb.: force 11.6% pme mesh/force 1.067 Step Time 39764000 79528.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44260e+03 2.43282e+04 1.79908e+04 1.82376e+02 3.51997e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63445e+04 -2.34515e+03 -2.59319e+05 5.98907e+02 -1.44257e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51054e+04 -8.91513e+04 1.42496e+06 2.94956e+02 4.11360e+02 Constr. rmsd 3.01218e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39764999 vol min/aver 0.325! load imb.: force 21.0% pme mesh/force 0.995 Step Time 39765000 79530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61036e+03 2.42126e+04 1.80522e+04 1.81762e+02 3.42559e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63196e+04 -2.32570e+03 -2.59330e+05 6.20562e+02 -1.44233e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56785e+04 -8.85545e+04 1.42509e+06 2.98024e+02 3.57512e+02 Constr. rmsd 2.95275e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39765999 vol min/aver 0.354! load imb.: force 14.2% pme mesh/force 1.060 Step Time 39766000 79532.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34496e+03 2.43615e+04 1.79894e+04 1.63903e+02 3.52192e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64169e+04 -2.96392e+03 -2.58936e+05 6.36403e+02 -1.44465e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53754e+04 -8.90894e+04 1.42507e+06 2.96401e+02 -2.18332e+02 Constr. rmsd 2.91410e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39766999 vol min/aver 0.363! load imb.: force 10.0% pme mesh/force 1.074 Step Time 39767000 79534.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48328e+03 2.44226e+04 1.80053e+04 1.89099e+02 3.46958e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62716e+04 -2.09117e+03 -2.58625e+05 6.00393e+02 -1.43275e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56350e+04 -8.76398e+04 1.42505e+06 2.97790e+02 1.55315e+02 Constr. rmsd 3.09743e-06 DD step 39767999 vol min/aver 0.359 load imb.: force 9.8% pme mesh/force 1.063 Step Time 39768000 79536.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59987e+03 2.46229e+04 1.80684e+04 1.47883e+02 3.47168e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62781e+04 -2.59558e+03 -2.58692e+05 6.05766e+02 -1.43493e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56600e+04 -8.78327e+04 1.42510e+06 2.97924e+02 -4.09986e+02 Constr. rmsd 3.05684e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39768999 vol min/aver 0.362! load imb.: force 9.5% pme mesh/force 1.088 Step Time 39769000 79538.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47012e+03 2.47409e+04 1.78589e+04 1.65493e+02 3.40213e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62558e+04 -1.56853e+03 -2.59259e+05 6.39133e+02 -1.43295e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57235e+04 -8.75716e+04 1.42519e+06 2.98264e+02 -3.58364e+01 Constr. rmsd 3.08604e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39769999 vol min/aver 0.372! load imb.: force 9.9% pme mesh/force 1.095 Step Time 39770000 79540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48781e+03 2.40617e+04 1.78700e+04 1.92307e+02 3.47311e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62155e+04 -2.76255e+03 -2.58701e+05 6.25860e+02 -1.44537e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57179e+04 -8.88192e+04 1.42524e+06 2.98234e+02 1.33485e+02 Constr. rmsd 3.05060e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39770999 vol min/aver 0.355! load imb.: force 10.6% pme mesh/force 1.054 Step Time 39771000 79542.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27922e+03 2.45675e+04 1.77510e+04 2.24446e+02 3.38068e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60063e+04 -1.96947e+03 -2.59536e+05 6.13512e+02 -1.44683e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57217e+04 -8.89612e+04 1.42523e+06 2.98255e+02 3.40432e+02 Constr. rmsd 2.96267e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39771999 vol min/aver 0.351! load imb.: force 10.9% pme mesh/force 1.051 Step Time 39772000 79544.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52455e+03 2.44769e+04 1.78590e+04 1.71861e+02 3.43381e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64122e+04 -1.99004e+03 -2.59737e+05 6.05175e+02 -1.44244e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56212e+04 -8.86226e+04 1.42532e+06 2.97717e+02 2.86119e+02 Constr. rmsd 2.93216e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39772999 vol min/aver 0.354! load imb.: force 10.5% pme mesh/force 1.069 Step Time 39773000 79546.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66198e+03 2.45527e+04 1.80088e+04 2.37544e+02 3.49974e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61548e+04 -1.83688e+03 -2.59444e+05 6.55308e+02 -1.43510e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52049e+04 -8.83054e+04 1.42526e+06 2.95489e+02 -8.72753e+01 Constr. rmsd 3.02899e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39773999 vol min/aver 0.355! load imb.: force 11.6% pme mesh/force 1.064 Step Time 39774000 79548.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61449e+03 2.40792e+04 1.79309e+04 1.91788e+02 3.35849e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61954e+04 -2.42582e+03 -2.59374e+05 6.66004e+02 -1.44763e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56357e+04 -8.91274e+04 1.42533e+06 2.97794e+02 -7.56326e+00 Constr. rmsd 3.14651e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39774999 vol min/aver 0.348! load imb.: force 10.2% pme mesh/force 1.084 Step Time 39775000 79550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46694e+03 2.39747e+04 1.78247e+04 1.57295e+02 3.48196e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64702e+04 -2.19235e+03 -2.59615e+05 6.13921e+02 -1.44818e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58605e+04 -8.89570e+04 1.42544e+06 2.98998e+02 9.83980e+01 Constr. rmsd 3.00873e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39775999 vol min/aver 0.347! load imb.: force 12.9% pme mesh/force 1.067 Step Time 39776000 79552.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64658e+03 2.41727e+04 1.79506e+04 2.16896e+02 3.35003e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61733e+04 -2.61372e+03 -2.59184e+05 6.34715e+02 -1.44653e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53513e+04 -8.93016e+04 1.42546e+06 2.96272e+02 -3.80149e+02 Constr. rmsd 2.96680e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39776999 vol min/aver 0.341! load imb.: force 15.1% pme mesh/force 1.080 Step Time 39777000 79554.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60401e+03 2.43750e+04 1.79893e+04 1.88844e+02 3.34236e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63943e+04 -1.27167e+03 -2.60181e+05 6.43260e+02 -1.43915e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55449e+04 -8.83703e+04 1.42545e+06 2.97308e+02 4.61326e+02 Constr. rmsd 2.87164e-06 DD step 39777999 vol min/aver 0.350 load imb.: force 9.5% pme mesh/force 1.106 Step Time 39778000 79556.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49249e+03 2.43156e+04 1.79709e+04 1.82319e+02 3.48028e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62849e+04 -2.37255e+03 -2.58692e+05 6.53064e+02 -1.43685e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58171e+04 -8.78678e+04 1.42536e+06 2.98765e+02 -1.72489e+02 Constr. rmsd 2.82954e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39778999 vol min/aver 0.325! load imb.: force 10.6% pme mesh/force 1.129 Step Time 39779000 79558.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46486e+03 2.44205e+04 1.78980e+04 1.65485e+02 3.49630e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62980e+04 -2.15818e+03 -2.59283e+05 6.44752e+02 -1.44053e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48279e+04 -8.92250e+04 1.42535e+06 2.93470e+02 3.22974e+02 Constr. rmsd 2.97057e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39779999 vol min/aver 0.337! load imb.: force 16.5% pme mesh/force 1.076 Step Time 39780000 79560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39971e+03 2.43355e+04 1.78527e+04 1.94835e+02 3.41013e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61513e+04 -2.13092e+03 -2.59014e+05 6.60669e+02 -1.44140e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51842e+04 -8.89556e+04 1.42524e+06 2.95378e+02 -3.01577e+02 Constr. rmsd 2.95619e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39780999 vol min/aver 0.350! load imb.: force 10.1% pme mesh/force 1.129 Step Time 39781000 79562.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56946e+03 2.45824e+04 1.80450e+04 1.90991e+02 3.48004e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63285e+04 -2.08926e+03 -2.59352e+05 6.31312e+02 -1.43613e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52654e+04 -8.83481e+04 1.42555e+06 2.95812e+02 -3.19531e+02 Constr. rmsd 2.94021e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39781999 vol min/aver 0.329! load imb.: force 8.6% pme mesh/force 1.138 Step Time 39782000 79564.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57907e+03 2.41742e+04 1.80510e+04 2.08151e+02 3.58265e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62857e+04 -2.06872e+03 -2.59359e+05 6.54353e+02 -1.43893e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48266e+04 -8.90662e+04 1.42546e+06 2.93463e+02 3.74142e+02 Constr. rmsd 3.02746e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39782999 vol min/aver 0.329! load imb.: force 10.3% pme mesh/force 1.085 Step Time 39783000 79566.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50945e+03 2.40013e+04 1.79695e+04 2.14208e+02 3.40264e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63678e+04 -2.13872e+03 -2.58753e+05 5.95447e+02 -1.43832e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55457e+04 -8.82860e+04 1.42561e+06 2.97312e+02 -5.40796e+02 Constr. rmsd 2.96541e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39783999 vol min/aver 0.328! load imb.: force 10.6% pme mesh/force 1.084 Step Time 39784000 79568.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66179e+03 2.38692e+04 1.81956e+04 1.95947e+02 3.47082e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63273e+04 -2.76750e+03 -2.58737e+05 6.02980e+02 -1.44181e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54238e+04 -8.87573e+04 1.42563e+06 2.96660e+02 -3.78437e+02 Constr. rmsd 2.98720e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39784999 vol min/aver 0.321! load imb.: force 11.4% pme mesh/force 1.100 Step Time 39785000 79570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51692e+03 2.45469e+04 1.78861e+04 1.89600e+02 3.52972e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62304e+04 -2.57476e+03 -2.58775e+05 6.26209e+02 -1.43824e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64489e+04 -8.73752e+04 1.42563e+06 3.02147e+02 2.05347e+01 Constr. rmsd 2.95424e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39785999 vol min/aver 0.337! load imb.: force 13.5% pme mesh/force 1.101 Step Time 39786000 79572.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52527e+03 2.40382e+04 1.78794e+04 1.94779e+02 3.36365e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62691e+04 -1.73485e+03 -2.59401e+05 5.99767e+02 -1.44265e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47771e+04 -8.94881e+04 1.42572e+06 2.93198e+02 -4.33519e+02 Constr. rmsd 2.99440e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39786999 vol min/aver 0.351! load imb.: force 10.8% pme mesh/force 1.128 Step Time 39787000 79574.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43867e+03 2.42644e+04 1.78419e+04 1.64301e+02 3.47547e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61918e+04 -1.98995e+03 -2.59538e+05 6.00145e+02 -1.44551e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46765e+04 -8.98750e+04 1.42567e+06 2.92660e+02 -1.51647e+02 Constr. rmsd 2.88720e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39787999 vol min/aver 0.344! load imb.: force 11.4% pme mesh/force 1.118 Step Time 39788000 79576.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52432e+03 2.42924e+04 1.80756e+04 2.08358e+02 3.37748e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59840e+04 -1.52032e+03 -2.59425e+05 6.34874e+02 -1.43848e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48880e+04 -8.89600e+04 1.42576e+06 2.93792e+02 2.51138e+02 Constr. rmsd 2.94378e-06 DD step 39788999 vol min/aver 0.366 load imb.: force 10.2% pme mesh/force 1.115 Step Time 39789000 79578.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52899e+03 2.47134e+04 1.81255e+04 2.02876e+02 3.45784e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60671e+04 -2.40104e+03 -2.58868e+05 6.65346e+02 -1.43508e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61573e+04 -8.73510e+04 1.42590e+06 3.00586e+02 -4.73001e+01 Constr. rmsd 3.01382e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39789999 vol min/aver 0.350! load imb.: force 10.5% pme mesh/force 1.114 Step Time 39790000 79580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57174e+03 2.43111e+04 1.80268e+04 2.38839e+02 3.49348e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62093e+04 -2.96000e+03 -2.58788e+05 6.32384e+02 -1.44265e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60155e+04 -8.82493e+04 1.42602e+06 2.99827e+02 1.11982e+02 Constr. rmsd 3.08540e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39790999 vol min/aver 0.358! load imb.: force 11.4% pme mesh/force 1.059 Step Time 39791000 79582.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60971e+03 2.42388e+04 1.79962e+04 1.87403e+02 3.45227e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62432e+04 -1.93820e+03 -2.59456e+05 6.09523e+02 -1.44057e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51994e+04 -8.88576e+04 1.42605e+06 2.95459e+02 1.10307e+02 Constr. rmsd 3.12239e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39791999 vol min/aver 0.340! load imb.: force 15.2% pme mesh/force 1.092 Step Time 39792000 79584.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37655e+03 2.43969e+04 1.79887e+04 1.90639e+02 3.38586e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60782e+04 -2.08968e+03 -2.59076e+05 6.24334e+02 -1.44125e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44913e+04 -8.96332e+04 1.42603e+06 2.91669e+02 5.40512e+01 Constr. rmsd 2.97439e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39792999 vol min/aver 0.361! load imb.: force 8.8% pme mesh/force 1.089 Step Time 39793000 79586.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35968e+03 2.43008e+04 1.80517e+04 2.54964e+02 3.30621e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60122e+04 -1.86647e+03 -2.59586e+05 6.58349e+02 -1.44509e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46111e+04 -8.98974e+04 1.42617e+06 2.92310e+02 5.06904e+01 Constr. rmsd 2.94236e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39793999 vol min/aver 0.355! load imb.: force 10.1% pme mesh/force 1.052 Step Time 39794000 79588.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47784e+03 2.44356e+04 1.78920e+04 1.80703e+02 3.42723e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63178e+04 -2.12107e+03 -2.59437e+05 6.35413e+02 -1.44192e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48302e+04 -8.93615e+04 1.42614e+06 2.93483e+02 8.78013e+01 Constr. rmsd 3.03474e-06 DD step 39794999 vol min/aver 0.354 load imb.: force 16.0% pme mesh/force 1.089 Step Time 39795000 79590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49440e+03 2.41059e+04 1.79427e+04 2.27732e+02 3.30534e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60981e+04 -1.83698e+03 -2.59544e+05 6.31019e+02 -1.44575e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51269e+04 -8.94486e+04 1.42625e+06 2.95071e+02 -5.76403e+00 Constr. rmsd 3.05358e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39795999 vol min/aver 0.372! load imb.: force 13.1% pme mesh/force 1.138 Step Time 39796000 79592.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58863e+03 2.45649e+04 1.78551e+04 1.89984e+02 3.40210e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62020e+04 -1.89065e+03 -2.59554e+05 6.11204e+02 -1.44030e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58032e+04 -8.82271e+04 1.42635e+06 2.98691e+02 1.82327e+02 Constr. rmsd 3.21760e-06 DD step 39796999 vol min/aver 0.357 load imb.: force 11.9% pme mesh/force 1.067 Step Time 39797000 79594.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57101e+03 2.42968e+04 1.80745e+04 1.83913e+02 3.52464e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64618e+04 -1.68172e+03 -2.60001e+05 5.90769e+02 -1.43980e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58195e+04 -8.81603e+04 1.42644e+06 2.98778e+02 3.53645e+02 Constr. rmsd 3.09178e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39797999 vol min/aver 0.360! load imb.: force 9.1% pme mesh/force 1.077 Step Time 39798000 79596.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44489e+03 2.47326e+04 1.79909e+04 1.65174e+02 3.59905e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61674e+04 -2.00229e+03 -2.58705e+05 6.39641e+02 -1.42968e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56873e+04 -8.72804e+04 1.42637e+06 2.98071e+02 5.26038e+02 Constr. rmsd 2.85713e-06 DD step 39798999 vol min/aver 0.332 load imb.: force 10.8% pme mesh/force 1.142 Step Time 39799000 79598.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46857e+03 2.43545e+04 1.82392e+04 1.90068e+02 3.44808e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61850e+04 -2.35795e+03 -2.58814e+05 6.35353e+02 -1.43652e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62377e+04 -8.74138e+04 1.42633e+06 3.01017e+02 1.29676e+02 Constr. rmsd 3.12644e-06 DD step 39799999 vol min/aver 0.350 load imb.: force 8.8% pme mesh/force 1.099 Step Time 39800000 79600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56411e+03 2.43304e+04 1.79727e+04 1.64575e+02 3.55565e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61729e+04 -2.01989e+03 -2.59121e+05 6.05610e+02 -1.43775e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55276e+04 -8.82472e+04 1.42632e+06 2.97216e+02 1.82288e+02 Constr. rmsd 2.92742e-06 DD step 39800999 vol min/aver 0.342 load imb.: force 13.7% pme mesh/force 1.104 Step Time 39801000 79602.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51963e+03 2.48093e+04 1.80752e+04 1.61946e+02 3.44805e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62190e+04 -1.87973e+03 -2.58563e+05 6.44339e+02 -1.42566e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54997e+04 -8.70660e+04 1.42638e+06 2.97066e+02 -1.90401e+01 Constr. rmsd 3.15809e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39801999 vol min/aver 0.342! load imb.: force 13.1% pme mesh/force 1.098 Step Time 39802000 79604.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36806e+03 2.42166e+04 1.81173e+04 1.79994e+02 3.56705e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61644e+04 -2.14263e+03 -2.58661e+05 6.18619e+02 -1.43572e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58195e+04 -8.77527e+04 1.42624e+06 2.98778e+02 2.53636e+01 Constr. rmsd 3.04421e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39802999 vol min/aver 0.352! load imb.: force 16.2% pme mesh/force 1.113 Step Time 39803000 79606.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65201e+03 2.42783e+04 1.80897e+04 1.90417e+02 3.57617e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62375e+04 -2.08378e+03 -2.58792e+05 6.32588e+02 -1.43219e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48955e+04 -8.83235e+04 1.42640e+06 2.93832e+02 -1.29359e+01 Constr. rmsd 2.93174e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39803999 vol min/aver 0.353! load imb.: force 9.6% pme mesh/force 1.097 Step Time 39804000 79608.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48551e+03 2.46734e+04 1.78348e+04 1.75939e+02 3.40567e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60871e+04 -1.51598e+03 -2.59059e+05 5.84936e+02 -1.43327e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56764e+04 -8.76510e+04 1.42636e+06 2.98012e+02 -6.86473e+02 Constr. rmsd 2.88458e-06 DD step 39804999 vol min/aver 0.334 load imb.: force 9.1% pme mesh/force 1.138 Step Time 39805000 79610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66384e+03 2.43332e+04 1.80581e+04 1.57829e+02 3.55297e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64532e+04 -2.47610e+03 -2.58468e+05 5.95156e+02 -1.43129e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53292e+04 -8.78001e+04 1.42639e+06 2.96154e+02 -2.78118e+02 Constr. rmsd 3.02889e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39805999 vol min/aver 0.310! load imb.: force 10.7% pme mesh/force 1.111 Step Time 39806000 79612.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53908e+03 2.42787e+04 1.81464e+04 1.71091e+02 3.41122e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60785e+04 -2.64500e+03 -2.57812e+05 6.22652e+02 -1.43210e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56338e+04 -8.75760e+04 1.42645e+06 2.97784e+02 -4.24854e+02 Constr. rmsd 3.02733e-06 DD step 39806999 vol min/aver 0.336 load imb.: force 10.8% pme mesh/force 1.090 Step Time 39807000 79614.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68785e+03 2.42264e+04 1.79675e+04 1.69338e+02 3.47571e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61998e+04 -2.20191e+03 -2.58673e+05 6.71116e+02 -1.43477e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55083e+04 -8.79689e+04 1.42654e+06 2.97112e+02 -6.62989e+01 Constr. rmsd 3.09499e-06 DD step 39807999 vol min/aver 0.322 load imb.: force 16.0% pme mesh/force 1.027 Step Time 39808000 79616.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56549e+03 2.42902e+04 1.80707e+04 1.68544e+02 3.40774e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62630e+04 -1.99060e+03 -2.59674e+05 6.63917e+02 -1.44235e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57459e+04 -8.84892e+04 1.42672e+06 2.98384e+02 -1.41532e+02 Constr. rmsd 2.89731e-06 DD step 39808999 vol min/aver 0.331 load imb.: force 8.2% pme mesh/force 1.105 Step Time 39809000 79618.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53776e+03 2.40581e+04 1.80924e+04 2.18250e+02 3.42245e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61624e+04 -1.81507e+03 -2.60504e+05 6.06580e+02 -1.45221e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59081e+04 -8.93128e+04 1.42684e+06 2.99252e+02 -2.08009e+02 Constr. rmsd 3.11873e-06 DD step 39809999 vol min/aver 0.336 load imb.: force 8.5% pme mesh/force 1.060 Step Time 39810000 79620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33514e+03 2.42719e+04 1.80947e+04 1.74084e+02 3.47948e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64146e+04 -2.23392e+03 -2.59695e+05 6.00767e+02 -1.44558e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51669e+04 -8.93912e+04 1.42683e+06 2.95285e+02 5.65855e+02 Constr. rmsd 3.05119e-06 DD step 39810999 vol min/aver 0.365 load imb.: force 9.3% pme mesh/force 1.085 Step Time 39811000 79622.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46320e+03 2.43528e+04 1.80843e+04 2.00885e+02 3.56136e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62728e+04 -2.38698e+03 -2.58989e+05 5.92311e+02 -1.43848e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43511e+04 -8.94970e+04 1.42686e+06 2.90919e+02 -1.29234e+02 Constr. rmsd 2.94285e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39811999 vol min/aver 0.361! load imb.: force 8.8% pme mesh/force 1.115 Step Time 39812000 79624.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49008e+03 2.43641e+04 1.80531e+04 1.91858e+02 3.50781e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61385e+04 -2.91436e+03 -2.58155e+05 6.28644e+02 -1.43695e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45355e+04 -8.91593e+04 1.42696e+06 2.91906e+02 -4.04431e+02 Constr. rmsd 2.81282e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39812999 vol min/aver 0.332! load imb.: force 10.5% pme mesh/force 1.084 Step Time 39813000 79626.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35261e+03 2.39463e+04 1.82417e+04 1.69237e+02 3.60023e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60861e+04 -2.22452e+03 -2.58991e+05 6.31186e+02 -1.44188e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53558e+04 -8.88325e+04 1.42696e+06 2.96296e+02 6.26338e+02 Constr. rmsd 3.05253e-06 DD step 39813999 vol min/aver 0.328 load imb.: force 11.1% pme mesh/force 1.090 Step Time 39814000 79628.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51610e+03 2.47107e+04 1.80927e+04 1.98451e+02 3.63511e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63534e+04 -2.31227e+03 -2.58726e+05 6.51570e+02 -1.42881e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49081e+04 -8.79726e+04 1.42708e+06 2.93900e+02 1.79441e+02 Constr. rmsd 3.04113e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39814999 vol min/aver 0.317! load imb.: force 11.4% pme mesh/force 1.119 Step Time 39815000 79630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53310e+03 2.42582e+04 1.78843e+04 1.84982e+02 3.36098e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60973e+04 -2.07385e+03 -2.59422e+05 6.17013e+02 -1.44560e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50497e+04 -8.95106e+04 1.42700e+06 2.94658e+02 -1.75790e+02 Constr. rmsd 2.95907e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39815999 vol min/aver 0.344! load imb.: force 9.5% pme mesh/force 1.119 Step Time 39816000 79632.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54060e+03 2.40350e+04 1.80255e+04 1.72606e+02 3.47058e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60827e+04 -1.18761e+03 -2.59969e+05 6.33521e+02 -1.44196e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47387e+04 -8.94572e+04 1.42692e+06 2.92993e+02 4.16486e+01 Constr. rmsd 2.97240e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39816999 vol min/aver 0.354! load imb.: force 11.3% pme mesh/force 1.078 Step Time 39817000 79634.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43594e+03 2.44095e+04 1.80751e+04 2.01581e+02 3.51234e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59796e+04 -2.63305e+03 -2.58424e+05 6.18688e+02 -1.43825e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54853e+04 -8.83394e+04 1.42689e+06 2.96989e+02 3.92214e+02 Constr. rmsd 3.07274e-06 DD step 39817999 vol min/aver 0.324 load imb.: force 12.5% pme mesh/force 1.147 Step Time 39818000 79636.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45984e+03 2.43308e+04 1.80463e+04 1.85124e+02 3.44763e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59849e+04 -1.44102e+03 -2.59284e+05 5.88161e+02 -1.43682e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54242e+04 -8.82578e+04 1.42706e+06 2.96662e+02 4.81559e+02 Constr. rmsd 3.09681e-06 DD step 39818999 vol min/aver 0.319 load imb.: force 19.6% pme mesh/force 1.064 Step Time 39819000 79638.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.75194e+03 2.44195e+04 1.79264e+04 1.73047e+02 3.48561e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61920e+04 -2.74255e+03 -2.58223e+05 6.00289e+02 -1.43416e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56506e+04 -8.77656e+04 1.42701e+06 2.97874e+02 -5.03648e+02 Constr. rmsd 2.94839e-06 DD step 39819999 vol min/aver 0.311 load imb.: force 13.5% pme mesh/force 1.106 Step Time 39820000 79640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44527e+03 2.46307e+04 1.78930e+04 1.49159e+02 3.37985e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62779e+04 -2.41632e+03 -2.58619e+05 6.13399e+02 -1.43646e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57724e+04 -8.78733e+04 1.42706e+06 2.98526e+02 -1.29025e+02 Constr. rmsd 2.97841e-06 DD step 39820999 vol min/aver 0.328 load imb.: force 11.2% pme mesh/force 1.082 Step Time 39821000 79642.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32839e+03 2.41033e+04 1.77722e+04 1.55509e+02 3.49038e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64291e+04 -2.43012e+03 -2.59049e+05 5.83964e+02 -1.44616e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51224e+04 -8.94940e+04 1.42720e+06 2.95047e+02 1.40441e+02 Constr. rmsd 3.02669e-06 DD step 39821999 vol min/aver 0.350 load imb.: force 10.5% pme mesh/force 1.082 Step Time 39822000 79644.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52643e+03 2.42492e+04 1.80692e+04 2.07378e+02 3.54105e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59822e+04 -2.67561e+03 -2.58734e+05 5.84990e+02 -1.44249e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53154e+04 -8.89334e+04 1.42736e+06 2.96080e+02 -2.84161e+01 Constr. rmsd 2.94848e-06 DD step 39822999 vol min/aver 0.318 load imb.: force 14.2% pme mesh/force 1.056 Step Time 39823000 79646.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45526e+03 2.42216e+04 1.80189e+04 1.87984e+02 3.51317e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61494e+04 -2.31659e+03 -2.59593e+05 5.70857e+02 -1.44792e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49051e+04 -8.98871e+04 1.42738e+06 2.93884e+02 3.08776e+02 Constr. rmsd 2.96268e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39823999 vol min/aver 0.323! load imb.: force 10.0% pme mesh/force 1.069 Step Time 39824000 79648.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41235e+03 2.41274e+04 1.81424e+04 1.97011e+02 3.45206e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60664e+04 -2.30192e+03 -2.60034e+05 5.58019e+02 -1.45380e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.40401e+04 -9.13403e+04 1.42751e+06 2.89254e+02 1.63832e+02 Constr. rmsd 2.83360e-06 DD step 39824999 vol min/aver 0.331 load imb.: force 10.3% pme mesh/force 1.102 Step Time 39825000 79650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43139e+03 2.43056e+04 1.78606e+04 1.87938e+02 3.36693e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61631e+04 -1.86952e+03 -2.60105e+05 6.25011e+02 -1.45034e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50684e+04 -8.99656e+04 1.42754e+06 2.94758e+02 2.24960e+02 Constr. rmsd 2.88118e-06 DD step 39825999 vol min/aver 0.344 load imb.: force 12.5% pme mesh/force 1.079 Step Time 39826000 79652.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64715e+03 2.41033e+04 1.78609e+04 1.86739e+02 3.46747e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61103e+04 -2.16753e+03 -2.59788e+05 6.07632e+02 -1.44972e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51780e+04 -8.97938e+04 1.42764e+06 2.95345e+02 2.53892e+02 Constr. rmsd 3.12098e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39826999 vol min/aver 0.343! load imb.: force 9.6% pme mesh/force 1.083 Step Time 39827000 79654.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52259e+03 2.42750e+04 1.80245e+04 2.04476e+02 3.54374e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62282e+04 -2.79564e+03 -2.59170e+05 6.31492e+02 -1.44536e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56818e+04 -8.88538e+04 1.42765e+06 2.98041e+02 2.52744e+02 Constr. rmsd 2.99170e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39827999 vol min/aver 0.328! load imb.: force 11.2% pme mesh/force 1.112 Step Time 39828000 79656.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48484e+03 2.48413e+04 1.80976e+04 2.21801e+02 3.41073e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59870e+04 -1.85201e+03 -2.59331e+05 6.34063e+02 -1.43506e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47810e+04 -8.87253e+04 1.42768e+06 2.93219e+02 2.15731e+02 Constr. rmsd 2.86191e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39828999 vol min/aver 0.343! load imb.: force 10.3% pme mesh/force 1.062 Step Time 39829000 79658.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48849e+03 2.43591e+04 1.79494e+04 1.38583e+02 3.42939e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60472e+04 -2.29272e+03 -2.59406e+05 6.24015e+02 -1.44662e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55349e+04 -8.91275e+04 1.42764e+06 2.97255e+02 3.35701e+02 Constr. rmsd 3.06133e-06 DD step 39829999 vol min/aver 0.330 load imb.: force 11.8% pme mesh/force 1.055 Step Time 39830000 79660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67929e+03 2.42145e+04 1.79678e+04 1.76112e+02 3.42745e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59576e+04 -2.06527e+03 -2.59066e+05 6.41792e+02 -1.44067e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53575e+04 -8.87094e+04 1.42770e+06 2.96305e+02 1.05415e+02 Constr. rmsd 3.09135e-06 DD step 39830999 vol min/aver 0.338 load imb.: force 13.2% pme mesh/force 1.082 Step Time 39831000 79662.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50781e+03 2.42167e+04 1.80675e+04 2.02902e+02 3.49277e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58518e+04 -2.34988e+03 -2.59269e+05 6.08961e+02 -1.44671e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50927e+04 -8.95780e+04 1.42769e+06 2.94888e+02 4.65894e+01 Constr. rmsd 3.05221e-06 DD step 39831999 vol min/aver 0.347 load imb.: force 10.6% pme mesh/force 1.094 Step Time 39832000 79664.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61825e+03 2.42932e+04 1.79194e+04 1.84037e+02 3.48143e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58142e+04 -2.07415e+03 -2.59073e+05 5.94881e+02 -1.44242e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59747e+04 -8.82671e+04 1.42766e+06 2.99609e+02 3.22545e+02 Constr. rmsd 3.08356e-06 DD step 39832999 vol min/aver 0.341 load imb.: force 10.4% pme mesh/force 1.095 Step Time 39833000 79666.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46691e+03 2.45535e+04 1.79517e+04 1.66120e+02 3.45038e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58699e+04 -2.01072e+03 -2.58951e+05 6.08406e+02 -1.43895e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52071e+04 -8.86881e+04 1.42769e+06 2.95500e+02 1.94268e+02 Constr. rmsd 3.04072e-06 DD step 39833999 vol min/aver 0.331 load imb.: force 12.2% pme mesh/force 1.089 Step Time 39834000 79668.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37069e+03 2.43638e+04 1.79548e+04 1.61609e+02 3.38775e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58172e+04 -2.59481e+03 -2.58334e+05 6.35956e+02 -1.44237e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53686e+04 -8.88681e+04 1.42762e+06 2.96365e+02 -9.09753e+01 Constr. rmsd 3.10275e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39834999 vol min/aver 0.334! load imb.: force 10.5% pme mesh/force 1.069 Step Time 39835000 79670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62523e+03 2.43633e+04 1.79533e+04 2.11820e+02 3.39597e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56695e+04 -1.79864e+03 -2.59849e+05 5.72446e+02 -1.44856e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50955e+04 -8.97609e+04 1.42784e+06 2.94903e+02 2.58363e+02 Constr. rmsd 2.85415e-06 DD step 39835999 vol min/aver 0.339 load imb.: force 9.5% pme mesh/force 1.085 Step Time 39836000 79672.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48027e+03 2.43901e+04 1.80180e+04 1.60654e+02 3.44331e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58331e+04 -3.10416e+03 -2.58126e+05 6.00057e+02 -1.44304e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48070e+04 -8.94973e+04 1.42792e+06 2.93359e+02 -2.62997e+02 Constr. rmsd 3.03634e-06 DD step 39836999 vol min/aver 0.330 load imb.: force 8.9% pme mesh/force 1.121 Step Time 39837000 79674.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62027e+03 2.40139e+04 1.79024e+04 1.70527e+02 3.45275e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60551e+04 -2.31283e+03 -2.59825e+05 5.77757e+02 -1.45345e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48420e+04 -9.05026e+04 1.42799e+06 2.93546e+02 -1.58331e+01 Constr. rmsd 3.06104e-06 DD step 39837999 vol min/aver 0.321 load imb.: force 11.0% pme mesh/force 1.117 Step Time 39838000 79676.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37425e+03 2.40242e+04 1.80853e+04 2.12061e+02 3.50132e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58644e+04 -1.95836e+03 -2.59749e+05 5.94619e+02 -1.45051e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42929e+04 -9.07582e+04 1.42788e+06 2.90607e+02 1.93967e+02 Constr. rmsd 2.84442e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39838999 vol min/aver 0.326! load imb.: force 12.0% pme mesh/force 1.118 Step Time 39839000 79678.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42727e+03 2.39532e+04 1.79480e+04 1.80682e+02 3.34507e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59527e+04 -1.94997e+03 -2.60160e+05 6.01990e+02 -1.45701e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43730e+04 -9.13277e+04 1.42796e+06 2.91036e+02 -4.26203e+02 Constr. rmsd 2.90430e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39839999 vol min/aver 0.331! load imb.: force 18.8% pme mesh/force 1.040 Step Time 39840000 79680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58075e+03 2.42092e+04 1.78355e+04 2.13487e+02 3.41622e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60762e+04 -2.79716e+03 -2.59307e+05 6.36000e+02 -1.45137e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45024e+04 -9.06348e+04 1.42799e+06 2.91728e+02 -1.60664e+01 Constr. rmsd 2.87642e-06 DD step 39840999 vol min/aver 0.303 load imb.: force 18.5% pme mesh/force 1.055 Step Time 39841000 79682.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51072e+03 2.40248e+04 1.77897e+04 2.01086e+02 3.36796e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59069e+04 -2.05359e+03 -2.59462e+05 5.92178e+02 -1.45123e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46764e+04 -9.04463e+04 1.42799e+06 2.92659e+02 -2.89362e+02 Constr. rmsd 2.98876e-06 DD step 39841999 vol min/aver 0.335 load imb.: force 9.8% pme mesh/force 1.103 Step Time 39842000 79684.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34176e+03 2.44891e+04 1.79077e+04 1.86594e+02 3.45024e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60372e+04 -2.52137e+03 -2.59384e+05 5.80789e+02 -1.44912e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49470e+04 -8.99653e+04 1.42796e+06 2.94108e+02 9.12515e+01 Constr. rmsd 2.91336e-06 DD step 39842999 vol min/aver 0.325 load imb.: force 11.8% pme mesh/force 1.069 Step Time 39843000 79686.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61438e+03 2.40984e+04 1.78305e+04 1.76683e+02 3.36401e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59502e+04 -2.25612e+03 -2.59192e+05 6.20195e+02 -1.44794e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51490e+04 -8.96448e+04 1.42794e+06 2.95189e+02 -4.19106e+02 Constr. rmsd 2.94677e-06 DD step 39843999 vol min/aver 0.330 load imb.: force 10.7% pme mesh/force 1.064 Step Time 39844000 79688.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61136e+03 2.40710e+04 1.80961e+04 1.74106e+02 3.39129e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57954e+04 -1.73342e+03 -2.59540e+05 5.99537e+02 -1.44535e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45220e+04 -9.00125e+04 1.42793e+06 2.91833e+02 -4.58260e+02 Constr. rmsd 2.95915e-06 DD step 39844999 vol min/aver 0.318 load imb.: force 10.8% pme mesh/force 1.084 Step Time 39845000 79690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45881e+03 2.44145e+04 1.80011e+04 2.19540e+02 3.45099e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60044e+04 -1.68371e+03 -2.59703e+05 5.72650e+02 -1.44264e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50462e+04 -8.92180e+04 1.42805e+06 2.94639e+02 2.12527e+02 Constr. rmsd 2.97465e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39845999 vol min/aver 0.321! load imb.: force 10.6% pme mesh/force 1.074 Step Time 39846000 79692.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45960e+03 2.45559e+04 1.79123e+04 1.74589e+02 3.28662e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57750e+04 -3.04595e+03 -2.57429e+05 5.96716e+02 -1.43714e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60772e+04 -8.76366e+04 1.42810e+06 3.00157e+02 -2.92307e+02 Constr. rmsd 3.04510e-06 DD step 39846999 vol min/aver 0.334 load imb.: force 10.7% pme mesh/force 1.094 Step Time 39847000 79694.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58747e+03 2.46382e+04 1.80168e+04 1.80878e+02 3.39774e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58019e+04 -2.25188e+03 -2.58623e+05 5.92415e+02 -1.43659e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50552e+04 -8.86041e+04 1.42832e+06 2.94687e+02 -1.56256e+02 Constr. rmsd 3.02463e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39847999 vol min/aver 0.313! load imb.: force 10.1% pme mesh/force 1.088 Step Time 39848000 79696.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30674e+03 2.42967e+04 1.81556e+04 1.92029e+02 3.47139e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59842e+04 -2.06405e+03 -2.59551e+05 6.29567e+02 -1.44578e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57022e+04 -8.88761e+04 1.42839e+06 2.98150e+02 6.29787e+02 Constr. rmsd 3.10084e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39848999 vol min/aver 0.352! load imb.: force 12.3% pme mesh/force 1.049 Step Time 39849000 79698.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35464e+03 2.40986e+04 1.79231e+04 1.62364e+02 3.43774e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60672e+04 -2.09134e+03 -2.59566e+05 6.05072e+02 -1.45009e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62583e+04 -8.87506e+04 1.42837e+06 3.01127e+02 2.84517e+02 Constr. rmsd 3.02041e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39849999 vol min/aver 0.342! load imb.: force 10.6% pme mesh/force 1.131 Step Time 39850000 79700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47880e+03 2.41538e+04 1.78529e+04 1.66113e+02 3.54951e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60455e+04 -2.33828e+03 -2.58934e+05 5.87522e+02 -1.44438e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53730e+04 -8.90649e+04 1.42820e+06 2.96388e+02 -1.18231e+02 Constr. rmsd 3.09103e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39850999 vol min/aver 0.348! load imb.: force 12.9% pme mesh/force 1.080 Step Time 39851000 79702.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55288e+03 2.41427e+04 1.79334e+04 2.23493e+02 3.49087e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59277e+04 -2.31579e+03 -2.59475e+05 6.81894e+02 -1.44838e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45784e+04 -9.02595e+04 1.42811e+06 2.92135e+02 -3.11036e+02 Constr. rmsd 2.94913e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39851999 vol min/aver 0.343! load imb.: force 14.5% pme mesh/force 1.094 Step Time 39852000 79704.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42218e+03 2.42606e+04 1.79367e+04 1.80599e+02 3.50961e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60516e+04 -2.37093e+03 -2.59026e+05 6.15126e+02 -1.44420e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52137e+04 -8.92067e+04 1.42820e+06 2.95535e+02 1.81147e+02 Constr. rmsd 3.03435e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39852999 vol min/aver 0.343! load imb.: force 11.0% pme mesh/force 1.104 Step Time 39853000 79706.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59890e+03 2.42945e+04 1.78042e+04 1.66618e+02 3.33423e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61038e+04 -2.27975e+03 -2.59153e+05 6.10336e+02 -1.44521e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47964e+04 -8.97241e+04 1.42841e+06 2.93302e+02 -3.86614e+02 Constr. rmsd 2.99149e-06 DD step 39853999 vol min/aver 0.351 load imb.: force 11.5% pme mesh/force 1.103 Step Time 39854000 79708.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49985e+03 2.39784e+04 1.78287e+04 1.62508e+02 3.45815e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61994e+04 -2.09592e+03 -2.59446e+05 5.87313e+02 -1.44828e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57648e+04 -8.90633e+04 1.42841e+06 2.98485e+02 -8.58318e+01 Constr. rmsd 3.11787e-06 DD step 39854999 vol min/aver 0.353 load imb.: force 13.1% pme mesh/force 1.052 Step Time 39855000 79710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46091e+03 2.36032e+04 1.78639e+04 2.14062e+02 3.50839e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59687e+04 -1.51127e+03 -2.59985e+05 5.82296e+02 -1.45295e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56664e+04 -8.96289e+04 1.42856e+06 2.97958e+02 5.82787e+02 Constr. rmsd 2.89247e-06 DD step 39855999 vol min/aver 0.340 load imb.: force 13.5% pme mesh/force 1.063 Step Time 39856000 79712.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46232e+03 2.44552e+04 1.79747e+04 2.44588e+02 3.42760e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59348e+04 -2.25054e+03 -2.58908e+05 6.37719e+02 -1.44021e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56462e+04 -8.83751e+04 1.42857e+06 2.97850e+02 1.84138e+01 Constr. rmsd 3.01821e-06 DD step 39856999 vol min/aver 0.339 load imb.: force 11.2% pme mesh/force 1.131 Step Time 39857000 79714.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49200e+03 2.41992e+04 1.79081e+04 1.82891e+02 3.46420e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61810e+04 -2.39649e+03 -2.58535e+05 6.19970e+02 -1.43884e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.65280e+04 -8.73564e+04 1.42853e+06 3.02570e+02 2.04040e+02 Constr. rmsd 3.09404e-06 DD step 39857999 vol min/aver 0.344 load imb.: force 11.4% pme mesh/force 1.108 Step Time 39858000 79716.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52279e+03 2.48949e+04 1.79573e+04 2.13585e+02 3.44312e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59537e+04 -2.36362e+03 -2.57873e+05 6.37707e+02 -1.42614e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56648e+04 -8.69492e+04 1.42861e+06 2.97950e+02 1.26321e+02 Constr. rmsd 3.09378e-06 DD step 39858999 vol min/aver 0.334 load imb.: force 10.0% pme mesh/force 1.088 Step Time 39859000 79718.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45017e+03 2.44832e+04 1.81218e+04 1.73927e+02 3.42450e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58401e+04 -2.57361e+03 -2.58084e+05 6.08039e+02 -1.43555e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55219e+04 -8.80336e+04 1.42864e+06 2.97185e+02 5.32211e+02 Constr. rmsd 3.13153e-06 DD step 39859999 vol min/aver 0.339 load imb.: force 8.9% pme mesh/force 1.091 Step Time 39860000 79720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37310e+03 2.43911e+04 1.81087e+04 2.16061e+02 3.53512e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60787e+04 -3.06390e+03 -2.57740e+05 6.06533e+02 -1.43495e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50049e+04 -8.84899e+04 1.42859e+06 2.94418e+02 -7.65543e+01 Constr. rmsd 2.99000e-06 DD step 39860999 vol min/aver 0.360 load imb.: force 10.7% pme mesh/force 1.101 Step Time 39861000 79722.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53658e+03 2.42880e+04 1.80620e+04 1.75898e+02 3.54086e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59303e+04 -2.41022e+03 -2.58917e+05 6.29147e+02 -1.44164e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55558e+04 -8.86087e+04 1.42871e+06 2.97366e+02 -1.60302e+02 Constr. rmsd 3.12224e-06 DD step 39861999 vol min/aver 0.354 load imb.: force 8.4% pme mesh/force 1.077 Step Time 39862000 79724.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37422e+03 2.38024e+04 1.78852e+04 2.09172e+02 3.49068e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61240e+04 -2.02855e+03 -2.59233e+05 6.09986e+02 -1.44766e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54886e+04 -8.92776e+04 1.42881e+06 2.97007e+02 -5.18101e+01 Constr. rmsd 2.97460e-06 DD step 39862999 vol min/aver 0.354 load imb.: force 14.8% pme mesh/force 1.129 Step Time 39863000 79726.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35400e+03 2.40909e+04 1.80420e+04 1.83238e+02 3.60160e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60664e+04 -2.70081e+03 -2.58473e+05 6.08289e+02 -1.44228e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51941e+04 -8.90334e+04 1.42886e+06 2.95431e+02 3.96808e+01 Constr. rmsd 3.06781e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39863999 vol min/aver 0.337! load imb.: force 8.0% pme mesh/force 1.095 Step Time 39864000 79728.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46568e+03 2.41760e+04 1.80948e+04 1.86113e+02 3.44453e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58796e+04 -2.39025e+03 -2.58636e+05 6.25115e+02 -1.44154e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57474e+04 -8.84071e+04 1.42889e+06 2.98392e+02 -6.46337e+01 Constr. rmsd 3.08739e-06 DD step 39864999 vol min/aver 0.366 load imb.: force 11.0% pme mesh/force 1.094 Step Time 39865000 79730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37521e+03 2.44437e+04 1.79635e+04 1.95688e+02 3.52373e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59807e+04 -2.53014e+03 -2.58807e+05 6.16241e+02 -1.44238e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51311e+04 -8.91069e+04 1.42912e+06 2.95094e+02 3.36259e+02 Constr. rmsd 2.91064e-06 DD step 39865999 vol min/aver 0.317 load imb.: force 9.9% pme mesh/force 1.088 Step Time 39866000 79732.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41638e+03 2.44399e+04 1.81393e+04 1.63189e+02 3.58154e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59501e+04 -2.56773e+03 -2.59216e+05 6.13705e+02 -1.44480e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53281e+04 -8.91516e+04 1.42908e+06 2.96148e+02 2.25702e+02 Constr. rmsd 3.03386e-06 DD step 39866999 vol min/aver 0.349 load imb.: force 12.8% pme mesh/force 1.067 Step Time 39867000 79734.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50146e+03 2.45001e+04 1.80604e+04 1.91787e+02 3.57170e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59561e+04 -2.25782e+03 -2.58970e+05 6.11147e+02 -1.43835e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56040e+04 -8.82313e+04 1.42933e+06 2.97625e+02 4.97571e+02 Constr. rmsd 2.93653e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39867999 vol min/aver 0.342! load imb.: force 11.5% pme mesh/force 1.064 Step Time 39868000 79736.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60859e+03 2.41955e+04 1.79863e+04 1.81722e+02 3.42505e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60173e+04 -1.93175e+03 -2.59288e+05 6.22104e+02 -1.44183e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53256e+04 -8.88579e+04 1.42913e+06 2.96134e+02 8.02260e+01 Constr. rmsd 3.11674e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39868999 vol min/aver 0.343! load imb.: force 9.2% pme mesh/force 1.083 Step Time 39869000 79738.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58968e+03 2.39097e+04 1.80582e+04 1.59256e+02 3.60595e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58756e+04 -2.02596e+03 -2.59228e+05 6.33060e+02 -1.44423e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51930e+04 -8.92298e+04 1.42900e+06 2.95424e+02 -1.43463e+01 Constr. rmsd 2.99872e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39869999 vol min/aver 0.347! load imb.: force 10.3% pme mesh/force 1.082 Step Time 39870000 79740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59346e+03 2.46464e+04 1.78258e+04 2.06007e+02 3.37882e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59983e+04 -2.16747e+03 -2.57972e+05 6.14363e+02 -1.42876e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59076e+04 -8.69688e+04 1.42913e+06 2.99250e+02 8.27358e+01 Constr. rmsd 3.00532e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39870999 vol min/aver 0.353! load imb.: force 9.1% pme mesh/force 1.078 Step Time 39871000 79742.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55017e+03 2.45772e+04 1.79369e+04 2.01927e+02 3.49296e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59349e+04 -2.11964e+03 -2.58524e+05 5.82704e+02 -1.43367e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51403e+04 -8.82263e+04 1.42903e+06 2.95143e+02 3.73605e+02 Constr. rmsd 3.09133e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39871999 vol min/aver 0.358! load imb.: force 9.5% pme mesh/force 1.067 Step Time 39872000 79744.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57234e+03 2.44026e+04 1.78205e+04 1.55745e+02 3.42447e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59249e+04 -2.64586e+03 -2.58460e+05 6.43557e+02 -1.44162e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52641e+04 -8.88976e+04 1.42909e+06 2.95805e+02 -7.64648e+02 Constr. rmsd 3.19135e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39872999 vol min/aver 0.334! load imb.: force 12.5% pme mesh/force 1.046 Step Time 39873000 79746.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52568e+03 2.43712e+04 1.78382e+04 1.97524e+02 3.48962e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60690e+04 -2.50622e+03 -2.58724e+05 6.23420e+02 -1.44116e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50079e+04 -8.91081e+04 1.42905e+06 2.94434e+02 8.62831e+01 Constr. rmsd 3.13222e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39873999 vol min/aver 0.367! load imb.: force 9.7% pme mesh/force 1.101 Step Time 39874000 79748.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64501e+03 2.39361e+04 1.77704e+04 1.79393e+02 3.50272e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57108e+04 -2.27414e+03 -2.58813e+05 6.47033e+02 -1.44696e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47530e+04 -8.99431e+04 1.42912e+06 2.93070e+02 -4.73872e+02 Constr. rmsd 3.00470e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39874999 vol min/aver 0.351! load imb.: force 9.3% pme mesh/force 1.111 Step Time 39875000 79750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37897e+03 2.41816e+04 1.79568e+04 2.21101e+02 3.43796e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58848e+04 -2.50114e+03 -2.58853e+05 6.37517e+02 -1.44655e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51056e+04 -8.95499e+04 1.42920e+06 2.94957e+02 -3.47678e+02 Constr. rmsd 3.02020e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39875999 vol min/aver 0.346! load imb.: force 10.2% pme mesh/force 1.102 Step Time 39876000 79752.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55062e+03 2.41528e+04 1.79776e+04 2.11539e+02 3.37485e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59374e+04 -2.36735e+03 -2.59210e+05 6.41432e+02 -1.44731e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52835e+04 -8.94472e+04 1.42937e+06 2.95909e+02 -3.32659e+02 Constr. rmsd 3.08639e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39876999 vol min/aver 0.336! load imb.: force 8.2% pme mesh/force 1.072 Step Time 39877000 79754.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45757e+03 2.39397e+04 1.81174e+04 1.71678e+02 3.43553e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59133e+04 -2.01422e+03 -2.59097e+05 6.50057e+02 -1.44425e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53825e+04 -8.90430e+04 1.42933e+06 2.96439e+02 3.64741e+01 Constr. rmsd 3.09770e-06 DD step 39877999 vol min/aver 0.342 load imb.: force 9.8% pme mesh/force 1.074 Step Time 39878000 79756.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58725e+03 2.43978e+04 1.78492e+04 1.80450e+02 3.36754e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59622e+04 -2.09101e+03 -2.59728e+05 6.24785e+02 -1.44849e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53264e+04 -8.95230e+04 1.42947e+06 2.96139e+02 -7.14282e+01 Constr. rmsd 2.88089e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39878999 vol min/aver 0.361! load imb.: force 12.1% pme mesh/force 1.118 Step Time 39879000 79758.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54279e+03 2.45645e+04 1.79509e+04 2.07542e+02 3.43241e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59419e+04 -2.71326e+03 -2.58876e+05 6.17823e+02 -1.44331e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53155e+04 -8.90159e+04 1.42967e+06 2.96081e+02 2.18660e+02 Constr. rmsd 2.97160e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39879999 vol min/aver 0.364! load imb.: force 10.6% pme mesh/force 1.096 Step Time 39880000 79760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49266e+03 2.41680e+04 1.78920e+04 1.91660e+02 3.60866e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63249e+04 -2.90361e+03 -2.58509e+05 6.34819e+02 -1.44100e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52540e+04 -8.88459e+04 1.42952e+06 2.95751e+02 7.38580e+01 Constr. rmsd 3.01498e-06 DD step 39880999 vol min/aver 0.338 load imb.: force 10.1% pme mesh/force 1.091 Step Time 39881000 79762.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49804e+03 2.43536e+04 1.78207e+04 1.85596e+02 3.44334e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62470e+04 -2.38314e+03 -2.59933e+05 5.98524e+02 -1.45169e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56456e+04 -8.95235e+04 1.42943e+06 2.97847e+02 -4.68749e+02 Constr. rmsd 3.05238e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39881999 vol min/aver 0.350! load imb.: force 13.0% pme mesh/force 1.114 Step Time 39882000 79764.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60125e+03 2.43755e+04 1.78831e+04 1.54478e+02 3.41579e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59796e+04 -2.54495e+03 -2.59353e+05 6.39224e+02 -1.44848e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49635e+04 -8.98850e+04 1.42972e+06 2.94196e+02 -1.14575e+02 Constr. rmsd 3.04621e-06 DD step 39882999 vol min/aver 0.327 load imb.: force 13.2% pme mesh/force 1.115 Step Time 39883000 79766.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65387e+03 2.47997e+04 1.79410e+04 2.17299e+02 3.40448e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59844e+04 -1.99605e+03 -2.59245e+05 6.04016e+02 -1.43636e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52388e+04 -8.83974e+04 1.42970e+06 2.95670e+02 5.87951e+01 Constr. rmsd 3.11693e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39883999 vol min/aver 0.346! load imb.: force 12.2% pme mesh/force 1.087 Step Time 39884000 79768.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36644e+03 2.45864e+04 1.77855e+04 1.97273e+02 3.43789e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62358e+04 -2.22377e+03 -2.59351e+05 6.22036e+02 -1.44343e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59294e+04 -8.84137e+04 1.42971e+06 2.99366e+02 3.20512e+02 Constr. rmsd 3.03813e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39884999 vol min/aver 0.353! load imb.: force 10.7% pme mesh/force 1.119 Step Time 39885000 79770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35286e+03 2.48590e+04 1.77413e+04 1.56436e+02 3.42386e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59151e+04 -1.94871e+03 -2.59369e+05 6.55460e+02 -1.44214e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60702e+04 -8.81437e+04 1.42968e+06 3.00120e+02 2.15078e+02 Constr. rmsd 2.99530e-06 DD step 39885999 vol min/aver 0.328 load imb.: force 12.0% pme mesh/force 1.114 Step Time 39886000 79772.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53473e+03 2.42192e+04 1.78653e+04 1.53606e+02 3.54438e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61272e+04 -2.45407e+03 -2.59400e+05 6.26306e+02 -1.44783e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46937e+04 -9.00895e+04 1.42986e+06 2.92752e+02 -2.78818e+01 Constr. rmsd 2.91016e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39886999 vol min/aver 0.328! load imb.: force 16.0% pme mesh/force 1.081 Step Time 39887000 79774.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40099e+03 2.37644e+04 1.79009e+04 1.99266e+02 3.33559e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59543e+04 -2.04041e+03 -2.59663e+05 6.17893e+02 -1.45530e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50450e+04 -9.04846e+04 1.42985e+06 2.94632e+02 -9.26170e+01 Constr. rmsd 2.97716e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39887999 vol min/aver 0.315! load imb.: force 10.6% pme mesh/force 1.103 Step Time 39888000 79776.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59365e+03 2.42406e+04 1.78926e+04 1.64602e+02 3.32188e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59611e+04 -2.01344e+03 -2.59681e+05 6.18048e+02 -1.44902e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48341e+04 -9.00681e+04 1.42984e+06 2.93503e+02 -2.79313e+02 Constr. rmsd 2.94540e-06 Writing checkpoint, step 39888700 at Thu Mar 9 19:35:43 2023 DD load balancing is limited by minimum cell size in dimension Y DD step 39888999 vol min/aver 0.312! load imb.: force 11.4% pme mesh/force 1.094 Step Time 39889000 79778.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50947e+03 2.39937e+04 1.80898e+04 1.77184e+02 3.49760e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60453e+04 -2.84377e+03 -2.58205e+05 6.09065e+02 -1.44127e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51419e+04 -8.89847e+04 1.42987e+06 2.95151e+02 -3.48796e+02 Constr. rmsd 3.01728e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39889999 vol min/aver 0.321! load imb.: force 10.2% pme mesh/force 1.100 Step Time 39890000 79780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61405e+03 2.45844e+04 1.78961e+04 1.51111e+02 3.45764e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60797e+04 -2.82283e+03 -2.58138e+05 6.20728e+02 -1.43557e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48594e+04 -8.86979e+04 1.42980e+06 2.93639e+02 -2.66231e+02 Constr. rmsd 2.98178e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39890999 vol min/aver 0.334! load imb.: force 10.6% pme mesh/force 1.096 Step Time 39891000 79782.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45509e+03 2.41106e+04 1.80239e+04 2.21951e+02 3.50291e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61722e+04 -2.37816e+03 -2.58578e+05 6.43003e+02 -1.43827e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54162e+04 -8.84105e+04 1.42975e+06 2.96620e+02 2.12457e+01 Constr. rmsd 3.08246e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39891999 vol min/aver 0.327! load imb.: force 8.9% pme mesh/force 1.117 Step Time 39892000 79784.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62215e+03 2.44892e+04 1.80790e+04 1.89318e+02 3.52039e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62320e+04 -2.69882e+03 -2.58440e+05 6.44470e+02 -1.43363e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56144e+04 -8.77482e+04 1.42982e+06 2.97680e+02 -1.99759e+02 Constr. rmsd 2.95650e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39892999 vol min/aver 0.315! load imb.: force 10.9% pme mesh/force 1.087 Step Time 39893000 79786.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43693e+03 2.45316e+04 1.79780e+04 1.71190e+02 3.49158e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60640e+04 -2.06338e+03 -2.58670e+05 6.41680e+02 -1.43418e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58425e+04 -8.75756e+04 1.42986e+06 2.98901e+02 -4.65843e+00 Constr. rmsd 2.98603e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39893999 vol min/aver 0.305! load imb.: force 11.5% pme mesh/force 1.073 Step Time 39894000 79788.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49499e+03 2.42804e+04 1.80973e+04 1.82117e+02 3.35563e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62538e+04 -2.29620e+03 -2.59097e+05 6.44517e+02 -1.44085e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58159e+04 -8.82690e+04 1.43003e+06 2.98759e+02 -4.61828e+02 Constr. rmsd 2.94992e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 39894999 vol min/aver 0.329! load imb.: force 9.6% pme mesh/force 1.067 Step Time 39895000 79790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46518e+03 2.42071e+04 1.79413e+04 2.07216e+02 3.39170e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65142e+04 -2.23053e+03 -2.59441e+05 6.53662e+02 -1.44292e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52461e+04 -8.90456e+04 1.42994e+06 2.95709e+02 -2.66926e+02 Constr. rmsd 2.95488e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39895999 vol min/aver 0.337! load imb.: force 11.3% pme mesh/force 1.082 Step Time 39896000 79792.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39073e+03 2.39898e+04 1.82062e+04 1.95716e+02 3.42778e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61348e+04 -2.42359e+03 -2.59185e+05 6.32471e+02 -1.44631e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59046e+04 -8.87263e+04 1.42988e+06 2.99233e+02 -3.58480e+01 Constr. rmsd 2.98505e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39896999 vol min/aver 0.340! load imb.: force 10.3% pme mesh/force 1.120 Step Time 39897000 79794.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53851e+03 2.40664e+04 1.79302e+04 1.98440e+02 3.51959e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65311e+04 -1.49398e+03 -2.60020e+05 6.25226e+02 -1.44104e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51233e+04 -8.89810e+04 1.42988e+06 2.95052e+02 2.36436e+02 Constr. rmsd 3.04507e-06 DD step 39897999 vol min/aver 0.337 load imb.: force 13.2% pme mesh/force 1.096 Step Time 39898000 79796.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47978e+03 2.42661e+04 1.81274e+04 2.13775e+02 3.42216e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59655e+04 -2.45390e+03 -2.59057e+05 6.61771e+02 -1.44374e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49656e+04 -8.94088e+04 1.43003e+06 2.94208e+02 -5.63811e+01 Constr. rmsd 3.12137e-06 DD step 39898999 vol min/aver 0.319 load imb.: force 9.5% pme mesh/force 1.068 Step Time 39899000 79798.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43857e+03 2.41299e+04 1.81435e+04 1.89505e+02 3.34236e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58691e+04 -2.19552e+03 -2.58919e+05 6.02537e+02 -1.44399e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57165e+04 -8.86824e+04 1.43013e+06 2.98227e+02 9.39035e+01 Constr. rmsd 2.98152e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39899999 vol min/aver 0.320! load imb.: force 10.9% pme mesh/force 1.080 Step Time 39900000 79800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51423e+03 2.47945e+04 1.80512e+04 2.37630e+02 3.40229e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59636e+04 -2.74316e+03 -2.58158e+05 6.73238e+02 -1.43264e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60383e+04 -8.72257e+04 1.43019e+06 2.99949e+02 -1.82832e+02 Constr. rmsd 2.97621e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39900999 vol min/aver 0.326! load imb.: force 13.4% pme mesh/force 1.113 Step Time 39901000 79802.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43387e+03 2.41014e+04 1.81657e+04 1.86626e+02 3.42110e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59204e+04 -2.03651e+03 -2.58946e+05 6.16150e+02 -1.44137e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61807e+04 -8.79568e+04 1.43018e+06 3.00711e+02 -3.24585e+02 Constr. rmsd 3.02767e-06 DD step 39901999 vol min/aver 0.326 load imb.: force 9.6% pme mesh/force 1.107 Step Time 39902000 79804.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57129e+03 2.41138e+04 1.79044e+04 1.76383e+02 3.36735e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63257e+04 -2.42271e+03 -2.58494e+05 6.14823e+02 -1.43843e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50483e+04 -8.87950e+04 1.43014e+06 2.94650e+02 -9.43975e+01 Constr. rmsd 3.15183e-06 DD step 39902999 vol min/aver 0.306 load imb.: force 7.9% pme mesh/force 1.104 Step Time 39903000 79806.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46245e+03 2.43641e+04 1.79940e+04 1.95042e+02 3.38134e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59650e+04 -2.19882e+03 -2.58943e+05 6.42316e+02 -1.44137e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56345e+04 -8.85027e+04 1.43025e+06 2.97788e+02 -3.13104e+02 Constr. rmsd 3.04217e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 39903999 vol min/aver 0.300! load imb.: force 8.5% pme mesh/force 1.111 Step Time 39904000 79808.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58750e+03 2.40686e+04 1.79551e+04 1.96500e+02 3.43625e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63622e+04 -2.66825e+03 -2.59161e+05 5.93383e+02 -1.44629e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54685e+04 -8.91610e+04 1.43015e+06 2.96899e+02 7.20760e+01 Constr. rmsd 3.04218e-06 DD step 39904999 vol min/aver 0.300 load imb.: force 9.6% pme mesh/force 1.085 Step Time 39905000 79810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40526e+03 2.44351e+04 1.78460e+04 1.62749e+02 3.43283e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59373e+04 -1.77133e+03 -2.59371e+05 6.55878e+02 -1.44267e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49370e+04 -8.93298e+04 1.43033e+06 2.94054e+02 -9.75559e+01 Constr. rmsd 3.00388e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 39905999 vol min/aver 0.304! load imb.: force 12.3% pme mesh/force 1.116 Step Time 39906000 79812.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47411e+03 2.43824e+04 1.80312e+04 1.89589e+02 3.44949e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61706e+04 -2.17966e+03 -2.59346e+05 6.35483e+02 -1.44193e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48709e+04 -8.93220e+04 1.43029e+06 2.93701e+02 -2.76197e+01 Constr. rmsd 2.93518e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39906999 vol min/aver 0.317! load imb.: force 8.4% pme mesh/force 1.081 Step Time 39907000 79814.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47448e+03 2.42641e+04 1.79749e+04 1.68055e+02 3.50414e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59367e+04 -2.33020e+03 -2.58399e+05 6.42568e+02 -1.43764e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56508e+04 -8.81132e+04 1.43037e+06 2.97875e+02 3.50105e+00 Constr. rmsd 3.10658e-06 DD step 39907999 vol min/aver 0.309 load imb.: force 10.1% pme mesh/force 1.058 Step Time 39908000 79816.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44950e+03 2.40812e+04 1.78939e+04 2.04197e+02 3.49553e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60459e+04 -1.85350e+03 -2.59428e+05 6.14759e+02 -1.44497e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50291e+04 -8.94678e+04 1.43037e+06 2.94547e+02 -7.64629e+01 Constr. rmsd 2.97737e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39908999 vol min/aver 0.304! load imb.: force 13.3% pme mesh/force 1.062 Step Time 39909000 79818.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61346e+03 2.41676e+04 1.80792e+04 1.95841e+02 3.45520e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58448e+04 -2.30075e+03 -2.59040e+05 6.11888e+02 -1.44372e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48431e+04 -8.95294e+04 1.43057e+06 2.93552e+02 -6.48341e+01 Constr. rmsd 2.97494e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39909999 vol min/aver 0.320! load imb.: force 10.0% pme mesh/force 1.089 Step Time 39910000 79820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43941e+03 2.45971e+04 1.78360e+04 1.94038e+02 3.49306e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60407e+04 -2.48178e+03 -2.58844e+05 6.15181e+02 -1.44110e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48909e+04 -8.92191e+04 1.43052e+06 2.93808e+02 8.50275e+01 Constr. rmsd 3.04543e-06 DD step 39910999 vol min/aver 0.359 load imb.: force 12.4% pme mesh/force 1.070 Step Time 39911000 79822.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59980e+03 2.44913e+04 1.80628e+04 1.76132e+02 3.51848e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59615e+04 -2.04322e+03 -2.59349e+05 6.04679e+02 -1.43978e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52804e+04 -8.86974e+04 1.43074e+06 2.95892e+02 2.31531e+02 Constr. rmsd 2.96939e-06 DD step 39911999 vol min/aver 0.333 load imb.: force 11.2% pme mesh/force 1.070 Step Time 39912000 79824.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62618e+03 2.45019e+04 1.78610e+04 1.96573e+02 3.51924e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60667e+04 -2.79188e+03 -2.58506e+05 6.12779e+02 -1.43914e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57014e+04 -8.82125e+04 1.43080e+06 2.98146e+02 -1.72159e+02 Constr. rmsd 3.09281e-06 DD step 39912999 vol min/aver 0.340 load imb.: force 11.7% pme mesh/force 1.104 Step Time 39913000 79826.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70213e+03 2.42038e+04 1.80224e+04 1.91587e+02 3.50149e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60654e+04 -2.70909e+03 -2.58723e+05 5.56223e+02 -1.44189e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55787e+04 -8.86104e+04 1.43081e+06 2.97489e+02 -2.32942e+02 Constr. rmsd 2.93185e-06 DD step 39913999 vol min/aver 0.340 load imb.: force 13.3% pme mesh/force 1.070 Step Time 39914000 79828.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44752e+03 2.44482e+04 1.80497e+04 1.99102e+02 3.34970e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57656e+04 -2.21679e+03 -2.58690e+05 5.77710e+02 -1.44069e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52839e+04 -8.87851e+04 1.43095e+06 2.95911e+02 -1.57868e+02 Constr. rmsd 2.95056e-06 DD step 39914999 vol min/aver 0.357 load imb.: force 8.7% pme mesh/force 1.096 Step Time 39915000 79830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45043e+03 2.40007e+04 1.78253e+04 1.87777e+02 3.42686e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59174e+04 -2.30506e+03 -2.59361e+05 6.36527e+02 -1.45221e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59086e+04 -8.93120e+04 1.43087e+06 2.99255e+02 -1.37935e+02 Constr. rmsd 3.07318e-06 DD step 39915999 vol min/aver 0.337 load imb.: force 9.9% pme mesh/force 1.085 Step Time 39916000 79832.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49648e+03 2.43458e+04 1.77544e+04 1.85855e+02 3.34164e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59977e+04 -2.27788e+03 -2.60046e+05 6.19311e+02 -1.45583e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56208e+04 -8.99624e+04 1.43107e+06 2.97715e+02 -3.71628e+02 Constr. rmsd 3.17371e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39916999 vol min/aver 0.334! load imb.: force 10.6% pme mesh/force 1.041 Step Time 39917000 79834.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54916e+03 2.46333e+04 1.79301e+04 2.07443e+02 3.31153e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58470e+04 -2.49873e+03 -2.59161e+05 5.87086e+02 -1.44594e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58347e+04 -8.87596e+04 1.43106e+06 2.98859e+02 -2.14095e+02 Constr. rmsd 2.98480e-06 DD step 39917999 vol min/aver 0.352 load imb.: force 10.3% pme mesh/force 1.064 Step Time 39918000 79836.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44115e+03 2.45062e+04 1.79861e+04 2.30051e+02 3.37745e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60375e+04 -2.23073e+03 -2.58998e+05 6.48746e+02 -1.44001e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51307e+04 -8.88704e+04 1.43107e+06 2.95091e+02 1.00311e+02 Constr. rmsd 2.93143e-06 DD step 39918999 vol min/aver 0.348 load imb.: force 14.0% pme mesh/force 1.090 Step Time 39919000 79838.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70533e+03 2.41831e+04 1.80404e+04 2.18166e+02 3.44187e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59924e+04 -2.50599e+03 -2.58608e+05 6.11958e+02 -1.43921e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56390e+04 -8.82819e+04 1.43107e+06 2.97812e+02 -9.28169e+01 Constr. rmsd 3.09146e-06 DD step 39919999 vol min/aver 0.351 load imb.: force 10.9% pme mesh/force 1.071 Step Time 39920000 79840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44481e+03 2.43478e+04 1.78828e+04 2.03152e+02 3.46583e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59767e+04 -1.80156e+03 -2.59905e+05 6.35698e+02 -1.44750e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54124e+04 -8.93374e+04 1.43100e+06 2.96599e+02 2.07442e+02 Constr. rmsd 2.90241e-06 DD step 39920999 vol min/aver 0.351 load imb.: force 9.4% pme mesh/force 1.095 Step Time 39921000 79842.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40679e+03 2.47019e+04 1.81318e+04 2.04344e+02 3.42836e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60410e+04 -2.64129e+03 -2.59014e+05 5.99748e+02 -1.44141e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54378e+04 -8.87035e+04 1.43108e+06 2.96735e+02 4.13368e+02 Constr. rmsd 2.92991e-06 DD step 39921999 vol min/aver 0.351 load imb.: force 14.2% pme mesh/force 1.095 Step Time 39922000 79844.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52059e+03 2.42154e+04 1.80189e+04 1.54568e+02 3.41576e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59643e+04 -3.14762e+03 -2.58712e+05 6.32475e+02 -1.44938e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52374e+04 -8.97005e+04 1.43111e+06 2.95663e+02 -3.11006e+02 Constr. rmsd 3.08703e-06 DD step 39922999 vol min/aver 0.380 load imb.: force 12.2% pme mesh/force 1.047 Step Time 39923000 79846.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43154e+03 2.41830e+04 1.80395e+04 2.08287e+02 3.45949e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59757e+04 -2.84312e+03 -2.58954e+05 6.16597e+02 -1.44883e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52200e+04 -8.96631e+04 1.43121e+06 2.95569e+02 2.73792e+02 Constr. rmsd 3.07670e-06 DD step 39923999 vol min/aver 0.369 load imb.: force 10.2% pme mesh/force 1.081 Step Time 39924000 79848.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53211e+03 2.44196e+04 1.80380e+04 1.42229e+02 3.53334e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60544e+04 -2.04326e+03 -2.59715e+05 6.13156e+02 -1.44426e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51646e+04 -8.92613e+04 1.43142e+06 2.95273e+02 3.03937e+02 Constr. rmsd 2.96316e-06 DD step 39924999 vol min/aver 0.341 load imb.: force 10.9% pme mesh/force 1.094 Step Time 39925000 79850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43420e+03 2.43934e+04 1.79332e+04 1.96563e+02 3.47886e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58822e+04 -2.73669e+03 -2.58947e+05 6.61965e+02 -1.44704e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52910e+04 -8.94126e+04 1.43128e+06 2.95949e+02 -9.45166e+01 Constr. rmsd 3.00894e-06 DD step 39925999 vol min/aver 0.357 load imb.: force 10.4% pme mesh/force 1.090 Step Time 39926000 79852.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41467e+03 2.40915e+04 1.79121e+04 1.79813e+02 3.40288e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58753e+04 -1.84407e+03 -2.60011e+05 6.45003e+02 -1.45334e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45182e+04 -9.08158e+04 1.43123e+06 2.91812e+02 7.46350e+01 Constr. rmsd 3.11913e-06 DD step 39926999 vol min/aver 0.353 load imb.: force 9.1% pme mesh/force 1.068 Step Time 39927000 79854.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45984e+03 2.40112e+04 1.79524e+04 1.92931e+02 3.38300e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59791e+04 -1.85419e+03 -2.60129e+05 6.15935e+02 -1.45388e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55320e+04 -8.98563e+04 1.43141e+06 2.97239e+02 -1.06602e+02 Constr. rmsd 2.98736e-06 DD step 39927999 vol min/aver 0.356 load imb.: force 8.8% pme mesh/force 1.095 Step Time 39928000 79856.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61787e+03 2.43059e+04 1.78860e+04 2.35193e+02 3.40242e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61368e+04 -2.17434e+03 -2.59065e+05 6.19570e+02 -1.44036e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53247e+04 -8.87108e+04 1.43118e+06 2.96130e+02 -4.06577e+02 Constr. rmsd 2.94145e-06 DD step 39928999 vol min/aver 0.338 load imb.: force 13.1% pme mesh/force 1.047 Step Time 39929000 79858.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52202e+03 2.39580e+04 1.79248e+04 1.89923e+02 3.41334e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62164e+04 -2.12624e+03 -2.59723e+05 6.26358e+02 -1.44998e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45939e+04 -9.04040e+04 1.43135e+06 2.92218e+02 2.09034e+02 Constr. rmsd 2.99330e-06 DD step 39929999 vol min/aver 0.358 load imb.: force 12.5% pme mesh/force 1.074 Step Time 39930000 79860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25354e+03 2.41619e+04 1.79299e+04 1.66953e+02 3.48018e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61030e+04 -3.02385e+03 -2.58836e+05 6.47293e+02 -1.45117e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47639e+04 -9.03535e+04 1.43145e+06 2.93128e+02 -7.95442e+01 Constr. rmsd 2.97444e-06 DD step 39930999 vol min/aver 0.345 load imb.: force 11.9% pme mesh/force 1.090 Step Time 39931000 79862.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59515e+03 2.37622e+04 1.79667e+04 2.10483e+02 3.49842e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61928e+04 -2.86812e+03 -2.58937e+05 6.38843e+02 -1.44941e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56811e+04 -8.92597e+04 1.43151e+06 2.98037e+02 -2.27730e+02 Constr. rmsd 3.02909e-06 DD step 39931999 vol min/aver 0.346 load imb.: force 13.8% pme mesh/force 1.060 Step Time 39932000 79864.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42019e+03 2.43688e+04 1.79352e+04 1.62003e+02 3.41762e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60319e+04 -2.36505e+03 -2.59228e+05 6.22470e+02 -1.44635e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59527e+04 -8.86825e+04 1.43148e+06 2.99491e+02 3.98797e+02 Constr. rmsd 3.09158e-06 DD step 39932999 vol min/aver 0.345 load imb.: force 11.0% pme mesh/force 1.053 Step Time 39933000 79866.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46775e+03 2.41729e+04 1.78600e+04 1.88979e+02 3.46781e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60372e+04 -1.93041e+03 -2.59682e+05 5.85657e+02 -1.44832e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56390e+04 -8.91932e+04 1.43160e+06 2.97812e+02 -1.90986e+02 Constr. rmsd 3.18247e-06 DD step 39933999 vol min/aver 0.363 load imb.: force 11.8% pme mesh/force 1.086 Step Time 39934000 79868.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62955e+03 2.42696e+04 1.79267e+04 2.07349e+02 3.45403e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61472e+04 -2.90640e+03 -2.58891e+05 6.11619e+02 -1.44552e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48507e+04 -8.97009e+04 1.43155e+06 2.93592e+02 -4.49701e+02 Constr. rmsd 2.95707e-06 DD step 39934999 vol min/aver 0.354 load imb.: force 9.1% pme mesh/force 1.075 Step Time 39935000 79870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41763e+03 2.43759e+04 1.79498e+04 2.06750e+02 3.45876e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60385e+04 -2.43611e+03 -2.58597e+05 6.03500e+02 -1.43982e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57952e+04 -8.81866e+04 1.43159e+06 2.98648e+02 -4.88162e+01 Constr. rmsd 3.05576e-06 DD step 39935999 vol min/aver 0.344 load imb.: force 11.1% pme mesh/force 1.046 Step Time 39936000 79872.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45025e+03 2.43279e+04 1.79871e+04 2.08994e+02 3.55030e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62064e+04 -2.35752e+03 -2.59074e+05 5.87253e+02 -1.44113e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50745e+04 -8.90388e+04 1.43157e+06 2.94790e+02 -8.10300e+01 Constr. rmsd 3.13873e-06 DD step 39936999 vol min/aver 0.354 load imb.: force 12.3% pme mesh/force 1.109 Step Time 39937000 79874.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53318e+03 2.41312e+04 1.79057e+04 1.53408e+02 3.52324e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62307e+04 -2.01481e+03 -2.59760e+05 6.05145e+02 -1.44692e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52556e+04 -8.94367e+04 1.43171e+06 2.95760e+02 1.11393e+02 Constr. rmsd 2.97475e-06 DD step 39937999 vol min/aver 0.366 load imb.: force 11.4% pme mesh/force 1.111 Step Time 39938000 79876.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51316e+03 2.42682e+04 1.79578e+04 1.88356e+02 3.52902e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61907e+04 -2.56529e+03 -2.59003e+05 6.09289e+02 -1.44312e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46028e+04 -8.97091e+04 1.43166e+06 2.92266e+02 -1.47773e+02 Constr. rmsd 2.91870e-06 DD step 39938999 vol min/aver 0.346 load imb.: force 11.7% pme mesh/force 1.064 Step Time 39939000 79878.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38328e+03 2.40254e+04 1.78968e+04 1.97032e+02 3.39078e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59999e+04 -2.38795e+03 -2.59671e+05 6.22506e+02 -1.45543e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47219e+04 -9.08215e+04 1.43190e+06 2.92903e+02 1.15619e+02 Constr. rmsd 3.02768e-06 DD step 39939999 vol min/aver 0.361 load imb.: force 9.7% pme mesh/force 1.082 Step Time 39940000 79880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36049e+03 2.41384e+04 1.79895e+04 1.95497e+02 3.46724e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62118e+04 -2.02714e+03 -2.60286e+05 5.91151e+02 -1.45359e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51169e+04 -9.02421e+04 1.43183e+06 2.95017e+02 2.94307e+02 Constr. rmsd 2.97969e-06 DD step 39940999 vol min/aver 0.349 load imb.: force 10.8% pme mesh/force 1.091 Step Time 39941000 79882.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55110e+03 2.39774e+04 1.80204e+04 2.07851e+02 3.48922e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60662e+04 -2.09414e+03 -2.59759e+05 6.02699e+02 -1.44938e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48421e+04 -9.00959e+04 1.43182e+06 2.93547e+02 3.07370e+01 Constr. rmsd 2.98746e-06 DD step 39941999 vol min/aver 0.355 load imb.: force 12.0% pme mesh/force 1.121 Step Time 39942000 79884.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41635e+03 2.45052e+04 1.80072e+04 1.92267e+02 3.42546e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61397e+04 -1.89825e+03 -2.59398e+05 6.08876e+02 -1.44001e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50635e+04 -8.89375e+04 1.43185e+06 2.94732e+02 -3.76744e+02 Constr. rmsd 2.95807e-06 DD step 39942999 vol min/aver 0.347 load imb.: force 11.9% pme mesh/force 1.086 Step Time 39943000 79886.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34425e+03 2.43185e+04 1.79792e+04 1.66718e+02 3.54609e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61297e+04 -2.07300e+03 -2.58951e+05 5.77071e+02 -1.43963e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57388e+04 -8.82239e+04 1.43183e+06 2.98346e+02 2.69274e+02 Constr. rmsd 3.00958e-06 DD step 39943999 vol min/aver 0.352 load imb.: force 10.8% pme mesh/force 1.074 Step Time 39944000 79888.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32754e+03 2.44380e+04 1.79538e+04 2.28753e+02 3.47917e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60875e+04 -2.55019e+03 -2.58655e+05 5.98583e+02 -1.44092e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54218e+04 -8.86698e+04 1.43174e+06 2.96649e+02 -1.20175e+02 Constr. rmsd 3.05130e-06 DD step 39944999 vol min/aver 0.372 load imb.: force 9.8% pme mesh/force 1.086 Step Time 39945000 79890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49714e+03 2.43150e+04 1.79892e+04 1.97358e+02 3.58136e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59572e+04 -2.93363e+03 -2.58492e+05 5.96725e+02 -1.44292e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53434e+04 -8.89483e+04 1.43188e+06 2.96230e+02 2.43419e+01 Constr. rmsd 3.05800e-06 DD step 39945999 vol min/aver 0.379 load imb.: force 10.6% pme mesh/force 1.088 Step Time 39946000 79892.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42742e+03 2.44776e+04 1.79340e+04 2.10974e+02 3.44248e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62575e+04 -2.12149e+03 -2.59643e+05 5.72499e+02 -1.44442e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53366e+04 -8.91053e+04 1.43194e+06 2.96193e+02 2.91416e+01 Constr. rmsd 3.02918e-06 DD step 39946999 vol min/aver 0.374 load imb.: force 8.7% pme mesh/force 1.082 Step Time 39947000 79894.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43484e+03 2.44095e+04 1.79335e+04 1.85982e+02 3.50454e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61704e+04 -2.24005e+03 -2.59690e+05 5.99544e+02 -1.44692e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49124e+04 -8.97796e+04 1.43207e+06 2.93923e+02 4.38907e+01 Constr. rmsd 2.93913e-06 DD step 39947999 vol min/aver 0.363 load imb.: force 10.8% pme mesh/force 1.068 Step Time 39948000 79896.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46500e+03 2.44324e+04 1.78723e+04 1.83358e+02 3.52031e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62738e+04 -2.50660e+03 -2.58957e+05 5.88635e+02 -1.44128e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54355e+04 -8.86925e+04 1.43216e+06 2.96723e+02 -3.49114e+01 Constr. rmsd 3.13293e-06 DD step 39948999 vol min/aver 0.380 load imb.: force 11.8% pme mesh/force 1.118 Step Time 39949000 79898.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58279e+03 2.43759e+04 1.77965e+04 1.69667e+02 3.44331e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62044e+04 -2.54020e+03 -2.59174e+05 5.95937e+02 -1.44545e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60814e+04 -8.84639e+04 1.43215e+06 3.00180e+02 1.45722e+02 Constr. rmsd 3.04611e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39949999 vol min/aver 0.372! load imb.: force 10.3% pme mesh/force 1.062 Step Time 39950000 79900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48072e+03 2.45186e+04 1.77379e+04 1.79006e+02 3.46660e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63702e+04 -2.13621e+03 -2.59299e+05 6.26810e+02 -1.44056e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57361e+04 -8.83196e+04 1.43217e+06 2.98332e+02 9.53734e+01 Constr. rmsd 3.21875e-06 DD step 39950999 vol min/aver 0.357 load imb.: force 10.2% pme mesh/force 1.106 Step Time 39951000 79902.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52646e+03 2.41646e+04 1.81112e+04 2.41488e+02 3.43773e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59993e+04 -2.33670e+03 -2.58633e+05 5.93611e+02 -1.43895e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60761e+04 -8.78191e+04 1.43222e+06 3.00152e+02 -5.58948e+01 Constr. rmsd 3.10762e-06 DD step 39951999 vol min/aver 0.349 load imb.: force 12.7% pme mesh/force 1.068 Step Time 39952000 79904.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23201e+03 2.43025e+04 1.79699e+04 1.70585e+02 3.45131e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61354e+04 -1.33595e+03 -2.59954e+05 6.12554e+02 -1.44415e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47967e+04 -8.96187e+04 1.43214e+06 2.93304e+02 1.89319e+02 Constr. rmsd 2.92765e-06 DD step 39952999 vol min/aver 0.339 load imb.: force 7.0% pme mesh/force 1.088 Step Time 39953000 79906.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41754e+03 2.41130e+04 1.79355e+04 1.70888e+02 3.36626e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59866e+04 -1.80531e+03 -2.59643e+05 6.02409e+02 -1.44856e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45508e+04 -9.03055e+04 1.43224e+06 2.91987e+02 -2.40076e+02 Constr. rmsd 2.94409e-06 DD step 39953999 vol min/aver 0.334 load imb.: force 10.4% pme mesh/force 1.080 Step Time 39954000 79908.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44355e+03 2.43431e+04 1.78770e+04 1.69659e+02 3.34805e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60627e+04 -2.04924e+03 -2.59560e+05 5.65811e+02 -1.44799e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49748e+04 -8.98244e+04 1.43227e+06 2.94257e+02 -1.10533e+02 Constr. rmsd 3.07682e-06 DD step 39954999 vol min/aver 0.356 load imb.: force 8.9% pme mesh/force 1.080 Step Time 39955000 79910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49430e+03 2.42997e+04 1.78720e+04 2.06329e+02 3.55604e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64701e+04 -1.88737e+03 -2.59848e+05 6.37867e+02 -1.44199e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49105e+04 -8.92886e+04 1.43220e+06 2.93913e+02 4.30956e+02 Constr. rmsd 2.99454e-06 DD step 39955999 vol min/aver 0.367 load imb.: force 11.6% pme mesh/force 1.111 Step Time 39956000 79912.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60949e+03 2.44748e+04 1.79418e+04 1.70928e+02 3.31110e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60897e+04 -2.21883e+03 -2.59486e+05 6.53037e+02 -1.44453e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55528e+04 -8.89006e+04 1.43229e+06 2.97351e+02 -4.75509e+02 Constr. rmsd 3.06280e-06 DD step 39956999 vol min/aver 0.339 load imb.: force 21.8% pme mesh/force 1.049 Step Time 39957000 79914.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35992e+03 2.43055e+04 1.79394e+04 1.80526e+02 3.61325e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63405e+04 -1.75674e+03 -2.60171e+05 5.68616e+02 -1.44620e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45283e+04 -9.00920e+04 1.43233e+06 2.91867e+02 3.50632e+02 Constr. rmsd 2.99738e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39957999 vol min/aver 0.325! load imb.: force 13.6% pme mesh/force 1.093 Step Time 39958000 79916.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43853e+03 2.44123e+04 1.76866e+04 1.61162e+02 3.54672e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61353e+04 -2.31204e+03 -2.59386e+05 6.08881e+02 -1.44709e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49613e+04 -8.97473e+04 1.43242e+06 2.94184e+02 -2.50597e+02 Constr. rmsd 2.93373e-06 DD step 39958999 vol min/aver 0.342 load imb.: force 12.4% pme mesh/force 1.085 Step Time 39959000 79918.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60487e+03 2.41314e+04 1.81075e+04 1.60297e+02 3.56007e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62007e+04 -2.32556e+03 -2.58726e+05 6.00055e+02 -1.43686e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50876e+04 -8.85989e+04 1.43229e+06 2.94860e+02 -4.79358e+01 Constr. rmsd 2.89635e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39959999 vol min/aver 0.350! load imb.: force 10.6% pme mesh/force 1.095 Step Time 39960000 79920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55874e+03 2.44559e+04 1.78990e+04 1.95636e+02 3.35975e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59697e+04 -1.74907e+03 -2.59564e+05 6.33947e+02 -1.44241e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49492e+04 -8.92913e+04 1.43236e+06 2.94120e+02 -6.21975e+02 Constr. rmsd 3.06505e-06 DD step 39960999 vol min/aver 0.349 load imb.: force 10.3% pme mesh/force 1.130 Step Time 39961000 79922.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37681e+03 2.42697e+04 1.79562e+04 1.58089e+02 3.45555e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60214e+04 -2.14007e+03 -2.59148e+05 5.76254e+02 -1.44474e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51658e+04 -8.93087e+04 1.43233e+06 2.95279e+02 1.25121e+02 Constr. rmsd 3.06537e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39961999 vol min/aver 0.348! load imb.: force 9.8% pme mesh/force 1.104 Step Time 39962000 79924.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47282e+03 2.44898e+04 1.79044e+04 2.05376e+02 3.48928e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61781e+04 -2.61363e+03 -2.58361e+05 6.46213e+02 -1.43588e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52654e+04 -8.83229e+04 1.43247e+06 2.95812e+02 2.34656e+02 Constr. rmsd 2.88514e-06 DD step 39962999 vol min/aver 0.356 load imb.: force 8.0% pme mesh/force 1.089 Step Time 39963000 79926.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65045e+03 2.41622e+04 1.77264e+04 1.62476e+02 3.35641e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62465e+04 -2.11584e+03 -2.59238e+05 5.79837e+02 -1.44469e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56471e+04 -8.88223e+04 1.43262e+06 2.97855e+02 -2.14826e+02 Constr. rmsd 2.98708e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39963999 vol min/aver 0.345! load imb.: force 11.5% pme mesh/force 1.088 Step Time 39964000 79928.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37224e+03 2.42766e+04 1.80444e+04 1.95538e+02 3.39541e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61343e+04 -1.89815e+03 -2.59420e+05 5.95908e+02 -1.44304e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51435e+04 -8.91604e+04 1.43256e+06 2.95160e+02 -6.97143e+01 Constr. rmsd 2.88019e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39964999 vol min/aver 0.357! load imb.: force 12.7% pme mesh/force 1.097 Step Time 39965000 79930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45586e+03 2.42825e+04 1.78654e+04 1.97433e+02 3.44090e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61546e+04 -2.00062e+03 -2.60033e+05 6.14050e+02 -1.45022e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57993e+04 -8.92232e+04 1.43275e+06 2.98670e+02 -1.28007e+01 Constr. rmsd 2.98279e-06 DD step 39965999 vol min/aver 0.343 load imb.: force 10.4% pme mesh/force 1.083 Step Time 39966000 79932.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43940e+03 2.43779e+04 1.78396e+04 1.87597e+02 3.42844e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62984e+04 -2.79334e+03 -2.58534e+05 5.96581e+02 -1.44159e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55405e+04 -8.86189e+04 1.43288e+06 2.97285e+02 2.77719e+02 Constr. rmsd 3.03894e-06 DD step 39966999 vol min/aver 0.329 load imb.: force 12.1% pme mesh/force 1.079 Step Time 39967000 79934.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39146e+03 2.40487e+04 1.77391e+04 1.91113e+02 3.37140e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62526e+04 -3.01510e+03 -2.58869e+05 6.11031e+02 -1.45279e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53726e+04 -8.99059e+04 1.43289e+06 2.96386e+02 -3.72217e+02 Constr. rmsd 3.04620e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39967999 vol min/aver 0.338! load imb.: force 12.5% pme mesh/force 1.082 Step Time 39968000 79936.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61449e+03 2.43183e+04 1.78385e+04 1.65766e+02 3.42434e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62653e+04 -2.35880e+03 -2.59839e+05 5.88331e+02 -1.44983e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52035e+04 -8.97791e+04 1.43304e+06 2.95481e+02 -3.36721e+02 Constr. rmsd 2.90498e-06 DD step 39968999 vol min/aver 0.339 load imb.: force 8.8% pme mesh/force 1.094 Step Time 39969000 79938.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59707e+03 2.42309e+04 1.77954e+04 2.17703e+02 3.41212e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63947e+04 -2.19609e+03 -2.59629e+05 6.37445e+02 -1.44540e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54247e+04 -8.91150e+04 1.43284e+06 2.96665e+02 6.12849e+01 Constr. rmsd 3.00254e-06 DD step 39969999 vol min/aver 0.332 load imb.: force 8.8% pme mesh/force 1.093 Step Time 39970000 79940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43949e+03 2.41213e+04 1.77798e+04 1.78941e+02 3.44932e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63152e+04 -2.03566e+03 -2.60315e+05 6.13721e+02 -1.45453e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52319e+04 -9.02206e+04 1.43287e+06 2.95633e+02 3.31455e+02 Constr. rmsd 3.13198e-06 DD step 39970999 vol min/aver 0.332 load imb.: force 10.2% pme mesh/force 1.071 Step Time 39971000 79942.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57843e+03 2.40968e+04 1.78753e+04 2.02553e+02 3.49210e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63054e+04 -2.29174e+03 -2.59828e+05 6.00677e+02 -1.44969e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49049e+04 -9.00637e+04 1.43288e+06 2.93882e+02 -2.67978e+00 Constr. rmsd 2.96609e-06 DD step 39971999 vol min/aver 0.322 load imb.: force 9.3% pme mesh/force 1.076 Step Time 39972000 79944.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36055e+03 2.42772e+04 1.76286e+04 1.94185e+02 3.34044e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63876e+04 -2.04406e+03 -2.60138e+05 5.79834e+02 -1.45414e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44625e+04 -9.09515e+04 1.43299e+06 2.91515e+02 -5.99060e+02 Constr. rmsd 2.96287e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39972999 vol min/aver 0.300! load imb.: force 12.0% pme mesh/force 1.116 Step Time 39973000 79946.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37736e+03 2.42238e+04 1.77688e+04 2.11488e+02 3.44557e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61502e+04 -1.48414e+03 -2.60719e+05 6.23338e+02 -1.45403e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50597e+04 -9.03431e+04 1.43309e+06 2.94711e+02 2.54007e+02 Constr. rmsd 2.92244e-06 DD step 39973999 vol min/aver 0.333 load imb.: force 10.0% pme mesh/force 1.081 Step Time 39974000 79948.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67901e+03 2.41266e+04 1.78249e+04 2.03731e+02 3.41107e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61620e+04 -2.60335e+03 -2.59509e+05 6.00139e+02 -1.45105e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47606e+04 -9.03441e+04 1.43316e+06 2.93110e+02 -1.32949e+02 Constr. rmsd 2.86693e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39974999 vol min/aver 0.346! load imb.: force 10.8% pme mesh/force 1.122 Step Time 39975000 79950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42946e+03 2.41059e+04 1.77064e+04 1.88297e+02 3.43793e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61171e+04 -2.06586e+03 -2.60136e+05 5.93415e+02 -1.45623e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56871e+04 -8.99362e+04 1.43310e+06 2.98070e+02 7.04122e+01 Constr. rmsd 3.07878e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39975999 vol min/aver 0.331! load imb.: force 8.2% pme mesh/force 1.087 Step Time 39976000 79952.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49316e+03 2.45316e+04 1.78736e+04 1.60144e+02 3.40869e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59695e+04 -2.35837e+03 -2.59018e+05 5.94258e+02 -1.44345e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52035e+04 -8.91419e+04 1.43307e+06 2.95481e+02 -8.68403e+01 Constr. rmsd 3.01185e-06 DD step 39976999 vol min/aver 0.311 load imb.: force 10.6% pme mesh/force 1.113 Step Time 39977000 79954.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56325e+03 2.44861e+04 1.79428e+04 1.64818e+02 3.38532e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59584e+04 -2.52022e+03 -2.58986e+05 5.72211e+02 -1.44433e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56445e+04 -8.87889e+04 1.43317e+06 2.97842e+02 -5.17480e+02 Constr. rmsd 3.11517e-06 DD step 39977999 vol min/aver 0.325 load imb.: force 7.3% pme mesh/force 1.131 Step Time 39978000 79956.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50277e+03 2.42412e+04 1.79235e+04 1.71671e+02 3.47129e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62329e+04 -2.56809e+03 -2.59259e+05 5.77118e+02 -1.44707e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49248e+04 -8.97823e+04 1.43338e+06 2.93989e+02 1.34917e+01 Constr. rmsd 3.00902e-06 DD step 39978999 vol min/aver 0.320 load imb.: force 13.0% pme mesh/force 1.039 Step Time 39979000 79958.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49682e+03 2.47759e+04 1.77817e+04 2.12063e+02 3.39019e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59818e+04 -2.67930e+03 -2.58773e+05 6.06244e+02 -1.44207e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49019e+04 -8.93054e+04 1.43331e+06 2.93866e+02 -2.50490e+02 Constr. rmsd 3.03536e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39979999 vol min/aver 0.302! load imb.: force 10.0% pme mesh/force 1.045 Step Time 39980000 79960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33875e+03 2.42990e+04 1.79489e+04 2.52562e+02 3.32871e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58186e+04 -2.73972e+03 -2.58757e+05 6.16705e+02 -1.44894e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52813e+04 -8.96124e+04 1.43343e+06 2.95898e+02 -5.52906e+01 Constr. rmsd 2.91065e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39980999 vol min/aver 0.312! load imb.: force 9.9% pme mesh/force 1.096 Step Time 39981000 79962.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62235e+03 2.39206e+04 1.79802e+04 1.79787e+02 3.47984e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60134e+04 -2.42382e+03 -2.59331e+05 6.06476e+02 -1.44952e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52195e+04 -8.97328e+04 1.43336e+06 2.95567e+02 -3.86332e+01 Constr. rmsd 2.91139e-06 DD step 39981999 vol min/aver 0.305 load imb.: force 9.9% pme mesh/force 1.117 Step Time 39982000 79964.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57830e+03 2.39963e+04 1.79551e+04 1.63370e+02 3.52275e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61536e+04 -2.48673e+03 -2.59650e+05 6.33683e+02 -1.45134e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44091e+04 -9.07248e+04 1.43344e+06 2.91229e+02 1.37586e+02 Constr. rmsd 2.89405e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39982999 vol min/aver 0.310! load imb.: force 12.3% pme mesh/force 1.136 Step Time 39983000 79966.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54077e+03 2.44524e+04 1.82097e+04 1.67752e+02 3.38493e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59103e+04 -2.46065e+03 -2.59170e+05 6.26070e+02 -1.44339e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50010e+04 -8.93381e+04 1.43351e+06 2.94397e+02 -2.20361e+02 Constr. rmsd 2.89496e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 39983999 vol min/aver 0.306! load imb.: force 12.1% pme mesh/force 1.047 Step Time 39984000 79968.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38872e+03 2.45286e+04 1.77542e+04 2.03105e+02 3.39887e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58366e+04 -2.16423e+03 -2.58617e+05 6.31258e+02 -1.44040e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56504e+04 -8.83896e+04 1.43348e+06 2.97873e+02 2.57769e+02 Constr. rmsd 3.07219e-06 DD step 39984999 vol min/aver 0.324 load imb.: force 9.2% pme mesh/force 1.070 Step Time 39985000 79970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44949e+03 2.46709e+04 1.78635e+04 2.17853e+02 3.36094e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60398e+04 -2.84740e+03 -2.57842e+05 6.04222e+02 -1.43483e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58804e+04 -8.76025e+04 1.43338e+06 2.99104e+02 -5.91427e+02 Constr. rmsd 3.03018e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39985999 vol min/aver 0.311! load imb.: force 13.6% pme mesh/force 1.077 Step Time 39986000 79972.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22215e+03 2.43053e+04 1.80581e+04 1.78177e+02 3.51787e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61518e+04 -2.85898e+03 -2.58756e+05 6.01673e+02 -1.44580e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52187e+04 -8.93608e+04 1.43329e+06 2.95562e+02 1.38682e+02 Constr. rmsd 2.91170e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39986999 vol min/aver 0.293! load imb.: force 10.5% pme mesh/force 1.068 Step Time 39987000 79974.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39926e+03 2.43659e+04 1.79188e+04 2.39829e+02 3.38527e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60796e+04 -1.85058e+03 -2.60182e+05 6.46694e+02 -1.44997e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52516e+04 -8.97452e+04 1.43349e+06 2.95738e+02 -9.27927e+01 Constr. rmsd 2.99718e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39987999 vol min/aver 0.279! load imb.: force 10.7% pme mesh/force 1.082 Step Time 39988000 79976.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46028e+03 2.43444e+04 1.81506e+04 2.07426e+02 3.54773e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58571e+04 -2.80669e+03 -2.58927e+05 6.40781e+02 -1.44526e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52808e+04 -8.92451e+04 1.43370e+06 2.95895e+02 -1.89268e+02 Constr. rmsd 2.97864e-06 DD step 39988999 vol min/aver 0.296 load imb.: force 12.8% pme mesh/force 1.063 Step Time 39989000 79978.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53742e+03 2.42324e+04 1.80320e+04 2.57616e+02 3.41402e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60838e+04 -2.97060e+03 -2.58759e+05 6.16274e+02 -1.44556e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50803e+04 -8.94757e+04 1.43374e+06 2.94822e+02 -7.32073e+02 Constr. rmsd 2.91291e-06 DD step 39989999 vol min/aver 0.321 load imb.: force 12.0% pme mesh/force 1.112 Step Time 39990000 79980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50922e+03 2.43630e+04 1.77721e+04 1.81341e+02 3.42957e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59287e+04 -2.51864e+03 -2.59644e+05 5.98873e+02 -1.45380e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53167e+04 -9.00636e+04 1.43381e+06 2.96087e+02 5.94005e+02 Constr. rmsd 2.96869e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39990999 vol min/aver 0.320! load imb.: force 8.4% pme mesh/force 1.079 Step Time 39991000 79982.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51480e+03 2.39855e+04 1.79491e+04 2.17752e+02 3.41853e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59976e+04 -2.23549e+03 -2.59496e+05 5.62423e+02 -1.45086e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55605e+04 -8.95258e+04 1.43389e+06 2.97392e+02 -1.53602e+02 Constr. rmsd 3.01007e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39991999 vol min/aver 0.339! load imb.: force 12.6% pme mesh/force 1.085 Step Time 39992000 79984.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30192e+03 2.41016e+04 1.80536e+04 2.18852e+02 3.47241e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58733e+04 -2.85161e+03 -2.58937e+05 6.03495e+02 -1.45163e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46299e+04 -9.05332e+04 1.43386e+06 2.92410e+02 1.78999e+02 Constr. rmsd 2.98829e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39992999 vol min/aver 0.340! load imb.: force 10.5% pme mesh/force 1.041 Step Time 39993000 79986.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32456e+03 2.41862e+04 1.78666e+04 1.47735e+02 3.52239e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56763e+04 -2.02101e+03 -2.59140e+05 6.69720e+02 -1.44767e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54191e+04 -8.93482e+04 1.43380e+06 2.96635e+02 5.20202e+02 Constr. rmsd 3.03627e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39993999 vol min/aver 0.340! load imb.: force 12.4% pme mesh/force 1.102 Step Time 39994000 79988.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35550e+03 2.39251e+04 1.81072e+04 1.94239e+02 3.49419e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58682e+04 -1.91045e+03 -2.59457e+05 5.86722e+02 -1.44836e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55635e+04 -8.92727e+04 1.43393e+06 2.97408e+02 1.35915e+00 Constr. rmsd 2.89120e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39994999 vol min/aver 0.338! load imb.: force 11.7% pme mesh/force 1.080 Step Time 39995000 79990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38842e+03 2.43643e+04 1.81170e+04 1.46355e+02 3.45011e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58421e+04 -2.48345e+03 -2.59077e+05 5.85236e+02 -1.44667e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57046e+04 -8.89626e+04 1.43397e+06 2.98163e+02 7.64186e+01 Constr. rmsd 2.91786e-06 DD step 39995999 vol min/aver 0.324 load imb.: force 13.6% pme mesh/force 1.098 Step Time 39996000 79992.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55065e+03 2.46542e+04 1.81528e+04 1.82638e+02 3.49706e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59937e+04 -2.39813e+03 -2.59094e+05 6.25835e+02 -1.43835e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52805e+04 -8.85544e+04 1.43385e+06 2.95893e+02 3.32500e+01 Constr. rmsd 3.11667e-06 DD step 39996999 vol min/aver 0.344 load imb.: force 11.4% pme mesh/force 1.098 Step Time 39997000 79994.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64715e+03 2.42808e+04 1.78993e+04 1.80479e+02 3.36681e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58482e+04 -2.29787e+03 -2.58578e+05 6.48110e+02 -1.44005e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48849e+04 -8.91199e+04 1.43397e+06 2.93776e+02 4.16780e+01 Constr. rmsd 2.92538e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39997999 vol min/aver 0.352! load imb.: force 10.3% pme mesh/force 1.096 Step Time 39998000 79996.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43906e+03 2.42125e+04 1.80607e+04 1.96005e+02 3.49399e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61281e+04 -2.09332e+03 -2.59803e+05 6.32891e+02 -1.44733e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50002e+04 -8.97329e+04 1.43397e+06 2.94393e+02 -8.00272e+01 Constr. rmsd 2.90864e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39998999 vol min/aver 0.355! load imb.: force 8.3% pme mesh/force 1.067 Step Time 39999000 79998.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40683e+03 2.47395e+04 1.80966e+04 1.90096e+02 3.47548e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58829e+04 -2.28434e+03 -2.59366e+05 5.90030e+02 -1.44268e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46977e+04 -8.95708e+04 1.43404e+06 2.92773e+02 -3.01114e+02 Constr. rmsd 2.88775e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39999999 vol min/aver 0.353! load imb.: force 9.3% pme mesh/force 1.079 Step Time 40000000 80000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53782e+03 2.45476e+04 1.79345e+04 2.22029e+02 3.47330e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62851e+04 -2.94320e+03 -2.58355e+05 6.14344e+02 -1.43683e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47770e+04 -8.89063e+04 1.43409e+06 2.93198e+02 4.40475e+01 Constr. rmsd 3.01820e-06 DD step 40000999 vol min/aver 0.346 load imb.: force 11.8% pme mesh/force 1.063 Step Time 40001000 80002.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62940e+03 2.46260e+04 1.79685e+04 1.88398e+02 3.46559e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60727e+04 -2.64733e+03 -2.58302e+05 5.94888e+02 -1.43404e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51944e+04 -8.82096e+04 1.43401e+06 2.95432e+02 -3.74007e+02 Constr. rmsd 3.03831e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40001999 vol min/aver 0.338! load imb.: force 13.9% pme mesh/force 1.119 Step Time 40002000 80004.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70546e+03 2.44393e+04 1.79099e+04 1.93312e+02 3.47251e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62222e+04 -1.91251e+03 -2.59159e+05 6.17830e+02 -1.43511e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55271e+04 -8.79838e+04 1.43391e+06 2.97213e+02 -7.09266e+01 Constr. rmsd 2.96786e-06 DD step 40002999 vol min/aver 0.291 load imb.: force 10.6% pme mesh/force 1.047 Step Time 40003000 80006.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58999e+03 2.41221e+04 1.78761e+04 1.94787e+02 3.44897e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61577e+04 -2.42538e+03 -2.58268e+05 6.63960e+02 -1.43640e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52015e+04 -8.84387e+04 1.43392e+06 2.95470e+02 -3.16065e+02 Constr. rmsd 3.01686e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40003999 vol min/aver 0.296! load imb.: force 11.4% pme mesh/force 1.066 Step Time 40004000 80008.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48767e+03 2.48039e+04 1.79439e+04 1.74293e+02 3.40191e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61155e+04 -2.47637e+03 -2.58370e+05 6.21077e+02 -1.43298e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62780e+04 -8.70199e+04 1.43399e+06 3.01232e+02 -1.95514e+02 Constr. rmsd 3.31348e-06 DD step 40004999 vol min/aver 0.311 load imb.: force 10.2% pme mesh/force 1.086 Step Time 40005000 80010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63683e+03 2.43485e+04 1.79274e+04 1.89589e+02 3.48510e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62829e+04 -3.19893e+03 -2.58214e+05 6.08877e+02 -1.43934e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56974e+04 -8.82363e+04 1.43415e+06 2.98124e+02 -5.33393e+02 Constr. rmsd 3.00479e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40005999 vol min/aver 0.304! load imb.: force 10.9% pme mesh/force 1.077 Step Time 40006000 80012.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40388e+03 2.44612e+04 1.80407e+04 2.13498e+02 3.48853e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61508e+04 -2.65922e+03 -2.58779e+05 6.23597e+02 -1.44056e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52876e+04 -8.87680e+04 1.43436e+06 2.95931e+02 -1.42237e+02 Constr. rmsd 2.84791e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40006999 vol min/aver 0.318! load imb.: force 10.7% pme mesh/force 1.049 Step Time 40007000 80014.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40960e+03 2.44032e+04 1.77435e+04 1.65462e+02 3.40236e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62033e+04 -2.53107e+03 -2.59518e+05 6.46826e+02 -1.45075e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48960e+04 -9.01791e+04 1.43443e+06 2.93835e+02 1.21793e+02 Constr. rmsd 2.96672e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40007999 vol min/aver 0.318! load imb.: force 11.7% pme mesh/force 1.098 Step Time 40008000 80016.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45239e+03 2.43694e+04 1.77954e+04 1.68046e+02 3.35125e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61661e+04 -2.42004e+03 -2.59265e+05 6.33901e+02 -1.44749e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55266e+04 -8.92220e+04 1.43442e+06 2.97210e+02 -4.90383e+02 Constr. rmsd 2.99091e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40008999 vol min/aver 0.330! load imb.: force 10.6% pme mesh/force 1.069 Step Time 40009000 80018.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59084e+03 2.41091e+04 1.79996e+04 2.05657e+02 3.38427e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62031e+04 -2.30084e+03 -2.59344e+05 6.71299e+02 -1.44481e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52585e+04 -8.92226e+04 1.43438e+06 2.95775e+02 -1.86959e+00 Constr. rmsd 2.89177e-06 DD step 40009999 vol min/aver 0.342 load imb.: force 10.5% pme mesh/force 1.095 Step Time 40010000 80020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38733e+03 2.41331e+04 1.80233e+04 1.86170e+02 3.51492e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61890e+04 -2.08780e+03 -2.59606e+05 6.01242e+02 -1.44659e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60732e+04 -8.85860e+04 1.43451e+06 3.00136e+02 4.52301e+02 Constr. rmsd 3.18381e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40010999 vol min/aver 0.355! load imb.: force 11.1% pme mesh/force 1.081 Step Time 40011000 80022.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45722e+03 2.44047e+04 1.80522e+04 2.08406e+02 3.46944e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61835e+04 -1.82421e+03 -2.60106e+05 6.01720e+02 -1.44553e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52725e+04 -8.92804e+04 1.43471e+06 2.95850e+02 4.22955e+02 Constr. rmsd 3.01803e-06 DD step 40011999 vol min/aver 0.361 load imb.: force 12.0% pme mesh/force 1.037 Step Time 40012000 80024.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40288e+03 2.45631e+04 1.79476e+04 2.05876e+02 3.45266e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62804e+04 -2.13332e+03 -2.59796e+05 6.20240e+02 -1.44456e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46862e+04 -8.97700e+04 1.43476e+06 2.92712e+02 2.64034e+02 Constr. rmsd 2.96503e-06 DD step 40012999 vol min/aver 0.340 load imb.: force 10.4% pme mesh/force 1.071 Step Time 40013000 80026.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52497e+03 2.46024e+04 1.78805e+04 1.72723e+02 3.43015e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63461e+04 -2.06914e+03 -2.60356e+05 5.94949e+02 -1.44874e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53266e+04 -8.95472e+04 1.43474e+06 2.96140e+02 -1.11920e+02 Constr. rmsd 2.86579e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 40013999 vol min/aver 0.340! load imb.: force 11.0% pme mesh/force 1.051 Step Time 40014000 80028.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51089e+03 2.44613e+04 1.77554e+04 2.02666e+02 3.41525e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62771e+04 -2.06284e+03 -2.59767e+05 6.25146e+02 -1.44582e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52380e+04 -8.93442e+04 1.43456e+06 2.95666e+02 1.03522e+02 Constr. rmsd 2.95209e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40014999 vol min/aver 0.347! load imb.: force 9.8% pme mesh/force 1.066 Step Time 40015000 80030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44562e+03 2.48467e+04 1.77857e+04 2.07536e+02 3.27217e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62832e+04 -2.29434e+03 -2.59566e+05 6.01323e+02 -1.44419e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47327e+04 -8.96859e+04 1.43470e+06 2.92961e+02 -8.47013e+01 Constr. rmsd 2.87633e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40015999 vol min/aver 0.354! load imb.: force 9.7% pme mesh/force 1.093 Step Time 40016000 80032.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57069e+03 2.42619e+04 1.80234e+04 1.55661e+02 3.46315e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67060e+04 -2.55413e+03 -2.58915e+05 6.14579e+02 -1.43674e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52014e+04 -8.84723e+04 1.43471e+06 2.95470e+02 8.50194e+01 Constr. rmsd 2.91446e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40016999 vol min/aver 0.355! load imb.: force 11.1% pme mesh/force 1.082 Step Time 40017000 80034.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32726e+03 2.42832e+04 1.79614e+04 2.15890e+02 3.46892e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66113e+04 -1.55881e+03 -2.60200e+05 5.87970e+02 -1.44303e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55504e+04 -8.87521e+04 1.43470e+06 2.97338e+02 5.17519e+02 Constr. rmsd 3.03881e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40017999 vol min/aver 0.359! load imb.: force 10.1% pme mesh/force 1.071 Step Time 40018000 80036.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54869e+03 2.47002e+04 1.78540e+04 1.65180e+02 3.44236e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65432e+04 -2.70552e+03 -2.58313e+05 6.25653e+02 -1.43139e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50879e+04 -8.80514e+04 1.43474e+06 2.94862e+02 2.87947e+01 Constr. rmsd 2.95142e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40018999 vol min/aver 0.372! load imb.: force 8.5% pme mesh/force 1.081 Step Time 40019000 80038.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37205e+03 2.47094e+04 1.79086e+04 1.61687e+02 3.35367e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64324e+04 -2.61596e+03 -2.58458e+05 6.15253e+02 -1.43521e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53958e+04 -8.81256e+04 1.43474e+06 2.96510e+02 -7.57022e+00 Constr. rmsd 2.97942e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40019999 vol min/aver 0.376! load imb.: force 11.6% pme mesh/force 1.099 Step Time 40020000 80040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52427e+03 2.45515e+04 1.79902e+04 1.78726e+02 3.43322e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63727e+04 -2.76457e+03 -2.58298e+05 6.18028e+02 -1.43394e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58561e+04 -8.75377e+04 1.43467e+06 2.98974e+02 -3.70701e+02 Constr. rmsd 3.19610e-06 DD step 40020999 vol min/aver 0.366 load imb.: force 10.6% pme mesh/force 1.083 Step Time 40021000 80042.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68988e+03 2.40682e+04 1.79075e+04 2.01482e+02 3.49025e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65931e+04 -1.89496e+03 -2.59758e+05 6.07166e+02 -1.44095e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54104e+04 -8.86846e+04 1.43470e+06 2.96588e+02 2.18264e+02 Constr. rmsd 3.05214e-06 DD step 40021999 vol min/aver 0.356 load imb.: force 11.7% pme mesh/force 1.107 Step Time 40022000 80044.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55430e+03 2.44463e+04 1.77889e+04 1.89456e+02 3.43867e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66622e+04 -2.30719e+03 -2.59451e+05 6.46701e+02 -1.44031e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56548e+04 -8.83766e+04 1.43490e+06 2.97896e+02 -9.14768e+01 Constr. rmsd 2.97631e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40022999 vol min/aver 0.352! load imb.: force 9.4% pme mesh/force 1.122 Step Time 40023000 80046.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37213e+03 2.43662e+04 1.78642e+04 1.36696e+02 3.42874e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65085e+04 -2.32998e+03 -2.59574e+05 6.16288e+02 -1.44611e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58931e+04 -8.87179e+04 1.43496e+06 2.99172e+02 3.19892e+02 Constr. rmsd 2.99919e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40023999 vol min/aver 0.354! load imb.: force 10.0% pme mesh/force 1.109 Step Time 40024000 80048.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64961e+03 2.41456e+04 1.79795e+04 1.65940e+02 3.35040e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61915e+04 -2.46265e+03 -2.59205e+05 6.07321e+02 -1.44578e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51830e+04 -8.93948e+04 1.43493e+06 2.95371e+02 -8.85675e+02 Constr. rmsd 3.16133e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40024999 vol min/aver 0.355! load imb.: force 8.3% pme mesh/force 1.080 Step Time 40025000 80050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54734e+03 2.44382e+04 1.80293e+04 1.61528e+02 3.38885e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61947e+04 -1.71771e+03 -2.59437e+05 6.10227e+02 -1.43784e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48836e+04 -8.89008e+04 1.43493e+06 2.93769e+02 2.85735e+02 Constr. rmsd 3.01169e-06 DD step 40025999 vol min/aver 0.342 load imb.: force 10.4% pme mesh/force 1.079 Step Time 40026000 80052.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36066e+03 2.44260e+04 1.79421e+04 1.52917e+02 3.40472e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63750e+04 -1.93302e+03 -2.59201e+05 5.81019e+02 -1.43891e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46268e+04 -8.92647e+04 1.43476e+06 2.92394e+02 5.49141e+01 Constr. rmsd 2.95169e-06 DD step 40026999 vol min/aver 0.331 load imb.: force 9.0% pme mesh/force 1.075 Step Time 40027000 80054.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59409e+03 2.44357e+04 1.79419e+04 1.95065e+02 3.35475e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62889e+04 -2.00048e+03 -2.59183e+05 6.18796e+02 -1.43755e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50624e+04 -8.86922e+04 1.43472e+06 2.94726e+02 -5.82141e+02 Constr. rmsd 3.03864e-06 DD step 40027999 vol min/aver 0.333 load imb.: force 11.7% pme mesh/force 1.071 Step Time 40028000 80056.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49899e+03 2.41892e+04 1.79989e+04 1.91231e+02 3.49219e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62641e+04 -2.72854e+03 -2.58186e+05 6.07037e+02 -1.43673e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47755e+04 -8.88972e+04 1.43485e+06 2.93190e+02 4.91857e+01 Constr. rmsd 2.86418e-06 DD step 40028999 vol min/aver 0.310 load imb.: force 10.0% pme mesh/force 1.059 Step Time 40029000 80058.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37811e+03 2.46624e+04 1.79561e+04 1.72254e+02 3.46039e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63195e+04 -1.70376e+03 -2.59591e+05 6.45095e+02 -1.43701e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51719e+04 -8.85290e+04 1.43496e+06 2.95312e+02 1.73069e+02 Constr. rmsd 3.02822e-06 DD step 40029999 vol min/aver 0.296 load imb.: force 9.3% pme mesh/force 1.095 Step Time 40030000 80060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60991e+03 2.43927e+04 1.79754e+04 2.00274e+02 3.38004e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60229e+04 -2.16933e+03 -2.58937e+05 6.26462e+02 -1.43899e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52525e+04 -8.86462e+04 1.43501e+06 2.95743e+02 9.01367e+01 Constr. rmsd 2.97389e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40030999 vol min/aver 0.299! load imb.: force 8.8% pme mesh/force 1.050 Step Time 40031000 80062.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43324e+03 2.46007e+04 1.79408e+04 1.81905e+02 3.42798e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58778e+04 -2.03250e+03 -2.59151e+05 6.27560e+02 -1.44094e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54630e+04 -8.86305e+04 1.43511e+06 2.96870e+02 4.09453e+02 Constr. rmsd 2.99450e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40031999 vol min/aver 0.313! load imb.: force 10.3% pme mesh/force 1.108 Step Time 40032000 80064.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52364e+03 2.42755e+04 1.78420e+04 1.63068e+02 3.35105e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63643e+04 -2.58779e+03 -2.58641e+05 6.56445e+02 -1.44052e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52771e+04 -8.87753e+04 1.43506e+06 2.95875e+02 1.74221e+02 Constr. rmsd 3.01557e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40032999 vol min/aver 0.319! load imb.: force 20.6% pme mesh/force 1.016 Step Time 40033000 80066.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54684e+03 2.43364e+04 1.80693e+04 1.65665e+02 3.44083e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63873e+04 -1.46804e+03 -2.59128e+05 6.11151e+02 -1.43038e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54025e+04 -8.76359e+04 1.43514e+06 2.96546e+02 4.43182e+01 Constr. rmsd 3.14346e-06 DD step 40033999 vol min/aver 0.327 load imb.: force 10.3% pme mesh/force 1.075 Step Time 40034000 80068.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34319e+03 2.43766e+04 1.77788e+04 1.96009e+02 3.43253e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64628e+04 -1.97720e+03 -2.59155e+05 6.02475e+02 -1.43940e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52838e+04 -8.86557e+04 1.43521e+06 2.95911e+02 7.13342e+02 Constr. rmsd 3.10258e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40034999 vol min/aver 0.338! load imb.: force 10.7% pme mesh/force 1.090 Step Time 40035000 80070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47535e+03 2.44977e+04 1.76836e+04 1.86645e+02 3.36497e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64259e+04 -2.71840e+03 -2.58800e+05 6.49291e+02 -1.44235e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57367e+04 -8.84979e+04 1.43524e+06 2.98335e+02 -3.27000e+02 Constr. rmsd 3.01082e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40035999 vol min/aver 0.320! load imb.: force 10.2% pme mesh/force 1.056 Step Time 40036000 80072.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55254e+03 2.40837e+04 1.79040e+04 1.91049e+02 3.47957e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65868e+04 -2.28553e+03 -2.59852e+05 5.78325e+02 -1.44761e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47429e+04 -9.00183e+04 1.43536e+06 2.93015e+02 1.04410e+02 Constr. rmsd 2.91370e-06 DD step 40036999 vol min/aver 0.308 load imb.: force 11.0% pme mesh/force 1.080 Step Time 40037000 80074.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43328e+03 2.42623e+04 1.76493e+04 1.77471e+02 3.33843e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64864e+04 -2.60254e+03 -2.60183e+05 6.02869e+02 -1.45836e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50989e+04 -9.07368e+04 1.43522e+06 2.94921e+02 -6.59845e+02 Constr. rmsd 3.06493e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40037999 vol min/aver 0.312! load imb.: force 8.9% pme mesh/force 1.088 Step Time 40038000 80076.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58798e+03 2.40942e+04 1.79558e+04 1.87887e+02 3.34478e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61606e+04 -1.56484e+03 -2.59770e+05 6.06219e+02 -1.44398e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55881e+04 -8.88095e+04 1.43545e+06 2.97540e+02 -1.99048e+02 Constr. rmsd 3.03757e-06 DD step 40038999 vol min/aver 0.329 load imb.: force 9.2% pme mesh/force 1.072 Step Time 40039000 80078.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41025e+03 2.46075e+04 1.79400e+04 1.72009e+02 3.41928e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61816e+04 -2.24899e+03 -2.58984e+05 6.30626e+02 -1.43872e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48910e+04 -8.89806e+04 1.43543e+06 2.93808e+02 4.32690e+02 Constr. rmsd 3.07066e-06 DD step 40039999 vol min/aver 0.327 load imb.: force 9.6% pme mesh/force 1.049 Step Time 40040000 80080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45133e+03 2.43999e+04 1.79514e+04 1.56381e+02 3.49156e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64470e+04 -2.63415e+03 -2.58917e+05 6.44105e+02 -1.44009e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52843e+04 -8.87251e+04 1.43548e+06 2.95913e+02 -1.81173e+02 Constr. rmsd 3.02245e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40040999 vol min/aver 0.315! load imb.: force 11.3% pme mesh/force 1.033 Step Time 40041000 80082.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57979e+03 2.40081e+04 1.78313e+04 2.02995e+02 3.43424e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65031e+04 -2.89019e+03 -2.58518e+05 6.41282e+02 -1.44207e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46538e+04 -8.95537e+04 1.43540e+06 2.92538e+02 -3.15918e+02 Constr. rmsd 3.06881e-06 DD step 40041999 vol min/aver 0.329 load imb.: force 10.6% pme mesh/force 1.089 Step Time 40042000 80084.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41816e+03 2.42314e+04 1.79557e+04 2.18153e+02 3.39349e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61278e+04 -2.40735e+03 -2.59208e+05 5.92504e+02 -1.44678e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45114e+04 -9.01665e+04 1.43549e+06 2.91776e+02 -5.17742e+01 Constr. rmsd 2.92257e-06 DD step 40042999 vol min/aver 0.344 load imb.: force 11.7% pme mesh/force 1.055 Step Time 40043000 80086.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45083e+03 2.45668e+04 1.80579e+04 1.85619e+02 3.47578e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63148e+04 -2.23231e+03 -2.59113e+05 5.82603e+02 -1.43711e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59672e+04 -8.77437e+04 1.43547e+06 2.99569e+02 -4.20422e+02 Constr. rmsd 3.03877e-06 DD step 40043999 vol min/aver 0.366 load imb.: force 9.2% pme mesh/force 1.101 Step Time 40044000 80088.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42269e+03 2.46110e+04 1.78837e+04 1.98493e+02 3.41164e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61454e+04 -2.51420e+03 -2.58867e+05 6.55513e+02 -1.44053e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47455e+04 -8.93074e+04 1.43556e+06 2.93029e+02 -9.79268e+01 Constr. rmsd 3.03631e-06 DD step 40044999 vol min/aver 0.346 load imb.: force 10.4% pme mesh/force 1.099 Step Time 40045000 80090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47806e+03 2.38192e+04 1.78147e+04 2.07658e+02 3.36625e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62975e+04 -2.06957e+03 -2.59950e+05 6.11302e+02 -1.45424e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49351e+04 -9.04894e+04 1.43574e+06 2.94044e+02 3.90867e+02 Constr. rmsd 2.94125e-06 DD step 40045999 vol min/aver 0.340 load imb.: force 11.5% pme mesh/force 1.105 Step Time 40046000 80092.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50971e+03 2.40907e+04 1.80221e+04 1.61745e+02 3.34332e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64654e+04 -1.72439e+03 -2.60427e+05 6.67722e+02 -1.44891e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50051e+04 -8.98855e+04 1.43572e+06 2.94419e+02 2.22962e+01 Constr. rmsd 3.02619e-06 DD step 40046999 vol min/aver 0.332 load imb.: force 9.0% pme mesh/force 1.085 Step Time 40047000 80094.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55006e+03 2.43360e+04 1.79815e+04 2.11715e+02 3.41433e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62606e+04 -2.36258e+03 -2.59064e+05 6.57913e+02 -1.44014e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51707e+04 -8.88435e+04 1.43566e+06 2.95305e+02 -1.95261e+02 Constr. rmsd 3.03541e-06 DD step 40047999 vol min/aver 0.340 load imb.: force 14.3% pme mesh/force 1.069 Step Time 40048000 80096.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40105e+03 2.42025e+04 1.79302e+04 1.70455e+02 3.38019e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61267e+04 -2.74948e+03 -2.58515e+05 6.53344e+02 -1.44400e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49875e+04 -8.94120e+04 1.43567e+06 2.94325e+02 2.01047e+02 Constr. rmsd 3.01408e-06 DD step 40048999 vol min/aver 0.322 load imb.: force 9.7% pme mesh/force 1.067 Step Time 40049000 80098.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52930e+03 2.43669e+04 1.78881e+04 1.53396e+02 3.37482e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61739e+04 -1.93780e+03 -2.59454e+05 6.29728e+02 -1.44276e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54138e+04 -8.88619e+04 1.43575e+06 2.96606e+02 -8.83013e+01 Constr. rmsd 3.05433e-06 DD step 40049999 vol min/aver 0.315 load imb.: force 8.0% pme mesh/force 1.110 Step Time 40050000 80100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43718e+03 2.43859e+04 1.79115e+04 2.15658e+02 3.42602e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64407e+04 -2.90327e+03 -2.58660e+05 6.29309e+02 -1.44117e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57955e+04 -8.83211e+04 1.43583e+06 2.98649e+02 1.61319e+02 Constr. rmsd 3.12253e-06 DD step 40050999 vol min/aver 0.304 load imb.: force 10.8% pme mesh/force 1.095 Step Time 40051000 80102.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58967e+03 2.43104e+04 1.80345e+04 1.75675e+02 3.35469e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62016e+04 -2.55679e+03 -2.59072e+05 6.17811e+02 -1.44345e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53182e+04 -8.90265e+04 1.43603e+06 2.96095e+02 -4.16587e+02 Constr. rmsd 2.87275e-06 DD step 40051999 vol min/aver 0.308 load imb.: force 10.9% pme mesh/force 1.059 Step Time 40052000 80104.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29326e+03 2.41072e+04 1.79035e+04 1.69579e+02 3.48815e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60646e+04 -2.53926e+03 -2.58695e+05 6.08315e+02 -1.44600e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55592e+04 -8.90403e+04 1.43593e+06 2.97385e+02 2.05129e+02 Constr. rmsd 3.26167e-06 DD step 40052999 vol min/aver 0.332 load imb.: force 10.2% pme mesh/force 1.076 Step Time 40053000 80106.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48353e+03 2.43349e+04 1.80908e+04 1.89160e+02 3.47807e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62860e+04 -2.00320e+03 -2.59257e+05 6.36877e+02 -1.43760e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50582e+04 -8.87023e+04 1.43591e+06 2.94703e+02 2.93776e+02 Constr. rmsd 2.89347e-06 DD step 40053999 vol min/aver 0.313 load imb.: force 12.2% pme mesh/force 1.075 Step Time 40054000 80108.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39290e+03 2.45266e+04 1.79756e+04 1.63431e+02 3.43593e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62221e+04 -2.17563e+03 -2.59752e+05 6.22094e+02 -1.44589e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51336e+04 -8.94557e+04 1.43580e+06 2.95107e+02 -3.15427e+00 Constr. rmsd 2.91968e-06 DD step 40054999 vol min/aver 0.275 load imb.: force 11.5% pme mesh/force 1.082 Step Time 40055000 80110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53144e+03 2.45125e+04 1.80257e+04 2.01124e+02 3.42646e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64485e+04 -2.34709e+03 -2.59124e+05 6.32551e+02 -1.43692e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54812e+04 -8.82112e+04 1.43589e+06 2.96967e+02 -1.72439e+02 Constr. rmsd 3.17506e-06 DD step 40055999 vol min/aver 0.307 load imb.: force 8.2% pme mesh/force 1.119 Step Time 40056000 80112.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55988e+03 2.40955e+04 1.78794e+04 1.90516e+02 3.44883e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66183e+04 -2.39821e+03 -2.59510e+05 6.38419e+02 -1.44478e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46844e+04 -8.97932e+04 1.43600e+06 2.92702e+02 -1.20398e+02 Constr. rmsd 2.91721e-06 DD step 40056999 vol min/aver 0.319 load imb.: force 11.9% pme mesh/force 1.125 Step Time 40057000 80114.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49517e+03 2.43697e+04 1.78360e+04 1.65503e+02 3.38058e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62502e+04 -2.49684e+03 -2.58367e+05 6.30970e+02 -1.43735e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53614e+04 -8.83739e+04 1.43594e+06 2.96326e+02 -9.45455e+01 Constr. rmsd 3.08493e-06 DD step 40057999 vol min/aver 0.339 load imb.: force 7.9% pme mesh/force 1.117 Step Time 40058000 80116.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38865e+03 2.46167e+04 1.79548e+04 2.18575e+02 3.38668e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65602e+04 -2.58068e+03 -2.59254e+05 6.52805e+02 -1.44057e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51168e+04 -8.89399e+04 1.43611e+06 2.95017e+02 -5.11947e+02 Constr. rmsd 2.91728e-06 DD step 40058999 vol min/aver 0.354 load imb.: force 9.6% pme mesh/force 1.072 Step Time 40059000 80118.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70870e+03 2.42412e+04 1.79573e+04 1.40025e+02 3.35470e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64915e+04 -2.26060e+03 -2.58969e+05 6.39723e+02 -1.43697e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57369e+04 -8.79597e+04 1.43607e+06 2.98336e+02 -4.69757e+02 Constr. rmsd 2.98795e-06 DD step 40059999 vol min/aver 0.340 load imb.: force 8.5% pme mesh/force 1.109 Step Time 40060000 80120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48862e+03 2.42466e+04 1.78401e+04 2.01117e+02 3.50212e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63443e+04 -2.22592e+03 -2.59570e+05 6.84120e+02 -1.44489e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54692e+04 -8.90194e+04 1.43634e+06 2.96903e+02 4.29702e+02 Constr. rmsd 3.00228e-06 DD step 40060999 vol min/aver 0.340 load imb.: force 8.8% pme mesh/force 1.115 Step Time 40061000 80122.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50328e+03 2.44826e+04 1.79341e+04 1.97681e+02 3.48872e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63481e+04 -2.67544e+03 -2.58985e+05 6.49202e+02 -1.44057e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49371e+04 -8.91202e+04 1.43648e+06 2.94055e+02 1.43361e+02 Constr. rmsd 2.95609e-06 DD step 40061999 vol min/aver 0.330 load imb.: force 12.1% pme mesh/force 1.085 Step Time 40062000 80124.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49953e+03 2.45632e+04 1.80105e+04 1.52075e+02 3.42875e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63288e+04 -2.22968e+03 -2.59412e+05 6.09219e+02 -1.44049e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55849e+04 -8.84645e+04 1.43656e+06 2.97522e+02 -1.09852e+02 Constr. rmsd 3.13954e-06 DD step 40062999 vol min/aver 0.316 load imb.: force 10.8% pme mesh/force 1.083 Step Time 40063000 80126.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62861e+03 2.40256e+04 1.79357e+04 2.18540e+02 3.42761e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63391e+04 -2.41591e+03 -2.59513e+05 6.39076e+02 -1.44714e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45123e+04 -9.02020e+04 1.43649e+06 2.91781e+02 2.27554e+02 Constr. rmsd 2.89985e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40063999 vol min/aver 0.312! load imb.: force 11.2% pme mesh/force 1.140 Step Time 40064000 80128.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54448e+03 2.45982e+04 1.78552e+04 1.96592e+02 3.45669e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62064e+04 -2.01517e+03 -2.59244e+05 6.17276e+02 -1.43785e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59774e+04 -8.78074e+04 1.43650e+06 2.99623e+02 2.79383e+02 Constr. rmsd 2.94149e-06 DD step 40064999 vol min/aver 0.301 load imb.: force 8.9% pme mesh/force 1.114 Step Time 40065000 80130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59314e+03 2.43535e+04 1.77365e+04 1.84123e+02 3.45102e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63687e+04 -2.95217e+03 -2.58423e+05 6.40281e+02 -1.44048e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55507e+04 -8.84976e+04 1.43648e+06 2.97339e+02 -1.55745e+02 Constr. rmsd 3.18507e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40065999 vol min/aver 0.295! load imb.: force 9.2% pme mesh/force 1.081 Step Time 40066000 80132.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45907e+03 2.39943e+04 1.80184e+04 1.68544e+02 3.58446e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62230e+04 -2.13643e+03 -2.59383e+05 6.61735e+02 -1.44410e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53200e+04 -8.90895e+04 1.43655e+06 2.96105e+02 3.76944e+02 Constr. rmsd 2.96758e-06 DD step 40066999 vol min/aver 0.313 load imb.: force 10.2% pme mesh/force 1.113 Step Time 40067000 80134.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37563e+03 2.44671e+04 1.77992e+04 2.29648e+02 3.47918e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61226e+04 -2.61060e+03 -2.58563e+05 6.32251e+02 -1.44068e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59197e+04 -8.81482e+04 1.43657e+06 2.99315e+02 4.77328e+02 Constr. rmsd 3.02560e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40067999 vol min/aver 0.319! load imb.: force 8.6% pme mesh/force 1.111 Step Time 40068000 80136.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44242e+03 2.41779e+04 1.77634e+04 2.05275e+02 3.44452e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61001e+04 -2.22682e+03 -2.59585e+05 6.42118e+02 -1.45036e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53571e+04 -8.96794e+04 1.43656e+06 2.96303e+02 -1.06828e+02 Constr. rmsd 2.91514e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40068999 vol min/aver 0.333! load imb.: force 10.3% pme mesh/force 1.094 Step Time 40069000 80138.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60863e+03 2.46977e+04 1.79734e+04 1.64163e+02 3.46073e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60923e+04 -3.37166e+03 -2.58323e+05 6.18443e+02 -1.44079e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54248e+04 -8.86546e+04 1.43667e+06 2.96665e+02 -3.23492e+02 Constr. rmsd 2.98003e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40069999 vol min/aver 0.330! load imb.: force 11.0% pme mesh/force 1.088 Step Time 40070000 80140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54782e+03 2.47122e+04 1.78633e+04 1.65024e+02 3.40032e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60828e+04 -2.66889e+03 -2.58961e+05 6.47764e+02 -1.44211e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59974e+04 -8.82135e+04 1.43668e+06 2.99730e+02 -3.04321e+02 Constr. rmsd 2.98699e-06 DD step 40070999 vol min/aver 0.324 load imb.: force 9.6% pme mesh/force 1.075 Step Time 40071000 80142.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51893e+03 2.43102e+04 1.77886e+04 1.57609e+02 3.57410e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62028e+04 -2.44686e+03 -2.58610e+05 6.35200e+02 -1.43869e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55507e+04 -8.83184e+04 1.43663e+06 2.97339e+02 1.40976e+02 Constr. rmsd 3.12383e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40071999 vol min/aver 0.326! load imb.: force 10.2% pme mesh/force 1.093 Step Time 40072000 80144.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41528e+03 2.43740e+04 1.78568e+04 2.07130e+02 3.40576e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61076e+04 -2.80823e+03 -2.59118e+05 6.24617e+02 -1.44935e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54884e+04 -8.94463e+04 1.43675e+06 2.97006e+02 -1.93983e+02 Constr. rmsd 2.89055e-06 DD step 40072999 vol min/aver 0.314 load imb.: force 10.5% pme mesh/force 1.084 Step Time 40073000 80146.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59523e+03 2.39284e+04 1.78941e+04 2.02384e+02 3.48278e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61144e+04 -2.29536e+03 -2.59573e+05 6.37313e+02 -1.45014e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52187e+04 -8.97953e+04 1.43670e+06 2.95562e+02 1.52039e+02 Constr. rmsd 2.98670e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40073999 vol min/aver 0.337! load imb.: force 9.3% pme mesh/force 1.091 Step Time 40074000 80148.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30920e+03 2.39537e+04 1.78467e+04 1.84750e+02 3.48530e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62308e+04 -2.22512e+03 -2.59742e+05 6.13174e+02 -1.45343e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43085e+04 -9.10346e+04 1.43693e+06 2.90691e+02 -2.05011e+02 Constr. rmsd 2.94751e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40074999 vol min/aver 0.332! load imb.: force 9.9% pme mesh/force 1.055 Step Time 40075000 80150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50654e+03 2.43159e+04 1.78525e+04 1.87315e+02 3.43620e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61849e+04 -2.64104e+03 -2.59412e+05 6.13830e+02 -1.44956e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49476e+04 -9.00086e+04 1.43701e+06 2.94111e+02 -2.69708e+02 Constr. rmsd 3.02994e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40075999 vol min/aver 0.341! load imb.: force 9.1% pme mesh/force 1.069 Step Time 40076000 80152.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56110e+03 2.42218e+04 1.78148e+04 1.89342e+02 3.43550e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63785e+04 -2.75144e+03 -2.59052e+05 6.20345e+02 -1.44582e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53659e+04 -8.92160e+04 1.43694e+06 2.96350e+02 -1.78812e+02 Constr. rmsd 3.04953e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40076999 vol min/aver 0.339! load imb.: force 10.0% pme mesh/force 1.078 Step Time 40077000 80154.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59141e+03 2.42763e+04 1.78942e+04 1.92715e+02 3.40554e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65526e+04 -2.70305e+03 -2.59390e+05 6.34062e+02 -1.44546e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50539e+04 -8.94921e+04 1.43715e+06 2.94680e+02 1.17338e+02 Constr. rmsd 2.95429e-06 DD step 40077999 vol min/aver 0.342 load imb.: force 8.9% pme mesh/force 1.056 Step Time 40078000 80156.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57488e+03 2.41792e+04 1.79156e+04 2.07515e+02 3.44631e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62420e+04 -2.19154e+03 -2.60110e+05 6.36875e+02 -1.45100e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55141e+04 -8.95854e+04 1.43708e+06 2.97143e+02 -2.60462e+02 Constr. rmsd 3.13424e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40078999 vol min/aver 0.335! load imb.: force 11.8% pme mesh/force 1.074 Step Time 40079000 80158.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53193e+03 2.41067e+04 1.78437e+04 2.18350e+02 3.48683e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63931e+04 -1.50065e+03 -2.60508e+05 6.12360e+02 -1.44815e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47343e+04 -9.00810e+04 1.43714e+06 2.92970e+02 2.01405e+02 Constr. rmsd 2.90529e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40079999 vol min/aver 0.326! load imb.: force 8.4% pme mesh/force 1.063 Step Time 40080000 80160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36083e+03 2.39905e+04 1.77048e+04 1.26345e+02 3.38677e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63505e+04 -2.76609e+03 -2.59152e+05 6.30555e+02 -1.45367e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.40278e+04 -9.13395e+04 1.43712e+06 2.89188e+02 -2.56137e+02 Constr. rmsd 2.84890e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40080999 vol min/aver 0.302! load imb.: force 12.1% pme mesh/force 1.048 Step Time 40081000 80162.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49722e+03 2.43723e+04 1.78036e+04 1.75969e+02 3.35948e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59757e+04 -2.01593e+03 -2.59716e+05 6.43457e+02 -1.44904e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43502e+04 -9.05540e+04 1.43712e+06 2.90914e+02 4.54532e+00 Constr. rmsd 3.03509e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40081999 vol min/aver 0.322! load imb.: force 10.6% pme mesh/force 1.050 Step Time 40082000 80164.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47000e+03 2.43959e+04 1.77022e+04 1.91986e+02 3.46512e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61346e+04 -2.50745e+03 -2.59253e+05 6.11092e+02 -1.44790e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46520e+04 -9.01376e+04 1.43721e+06 2.92529e+02 1.12079e+02 Constr. rmsd 3.05212e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40082999 vol min/aver 0.341! load imb.: force 8.5% pme mesh/force 1.082 Step Time 40083000 80166.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50213e+03 2.46030e+04 1.76409e+04 1.53740e+02 3.37341e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61391e+04 -2.44748e+03 -2.59428e+05 6.46441e+02 -1.44817e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57397e+04 -8.90773e+04 1.43717e+06 2.98351e+02 8.60868e+01 Constr. rmsd 3.13615e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40083999 vol min/aver 0.348! load imb.: force 8.9% pme mesh/force 1.088 Step Time 40084000 80168.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62558e+03 2.45502e+04 1.77445e+04 2.01123e+02 3.35009e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61943e+04 -2.11393e+03 -2.59704e+05 6.36080e+02 -1.44516e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58635e+04 -8.86526e+04 1.43720e+06 2.99013e+02 1.66582e+02 Constr. rmsd 3.09394e-06 DD step 40084999 vol min/aver 0.361 load imb.: force 8.8% pme mesh/force 1.090 Step Time 40085000 80170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65361e+03 2.42120e+04 1.78945e+04 1.65747e+02 3.45524e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59465e+04 -1.87221e+03 -2.59363e+05 6.13674e+02 -1.44294e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50355e+04 -8.92590e+04 1.43731e+06 2.94582e+02 9.43531e+01 Constr. rmsd 2.97067e-06 DD step 40085999 vol min/aver 0.345 load imb.: force 10.8% pme mesh/force 1.051 Step Time 40086000 80172.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44881e+03 2.41535e+04 1.76554e+04 1.94731e+02 3.49929e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64089e+04 -2.01553e+03 -2.59617e+05 6.40551e+02 -1.44631e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47669e+04 -8.98640e+04 1.43725e+06 2.93144e+02 1.38560e+02 Constr. rmsd 2.97313e-06 DD step 40086999 vol min/aver 0.340 load imb.: force 17.0% pme mesh/force 1.081 Step Time 40087000 80174.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43412e+03 2.42683e+04 1.79356e+04 2.41263e+02 3.40930e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63317e+04 -2.71804e+03 -2.58849e+05 6.26239e+02 -1.44320e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44115e+04 -8.99090e+04 1.43734e+06 2.91242e+02 2.12906e+02 Constr. rmsd 2.99131e-06 DD step 40087999 vol min/aver 0.350 load imb.: force 13.9% pme mesh/force 1.076 Step Time 40088000 80176.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55095e+03 2.43530e+04 1.77479e+04 1.79472e+02 3.27608e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62541e+04 -2.23751e+03 -2.59224e+05 6.63378e+02 -1.44437e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60243e+04 -8.84126e+04 1.43736e+06 2.99875e+02 -2.65151e+02 Constr. rmsd 3.03259e-06 DD step 40088999 vol min/aver 0.346 load imb.: force 8.5% pme mesh/force 1.092 Step Time 40089000 80178.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67643e+03 2.47498e+04 1.77603e+04 1.73890e+02 3.39012e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62579e+04 -1.96286e+03 -2.58800e+05 6.01080e+02 -1.43153e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58475e+04 -8.73058e+04 1.43719e+06 2.98928e+02 -7.93335e+01 Constr. rmsd 3.06983e-06 DD step 40089999 vol min/aver 0.348 load imb.: force 10.1% pme mesh/force 1.089 Step Time 40090000 80180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43608e+03 2.46130e+04 1.76804e+04 1.80800e+02 3.37051e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62534e+04 -1.67441e+03 -2.59387e+05 6.39602e+02 -1.43887e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55007e+04 -8.83867e+04 1.43721e+06 2.97072e+02 -2.23899e+02 Constr. rmsd 3.02841e-06 DD step 40090999 vol min/aver 0.341 load imb.: force 11.4% pme mesh/force 1.090 Step Time 40091000 80182.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34746e+03 2.46013e+04 1.75049e+04 2.16239e+02 3.37456e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63013e+04 -1.90501e+03 -2.59856e+05 5.85635e+02 -1.44829e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63918e+04 -8.84377e+04 1.43726e+06 3.01841e+02 1.24654e+02 Constr. rmsd 2.98353e-06 DD step 40091999 vol min/aver 0.335 load imb.: force 10.3% pme mesh/force 1.095 Step Time 40092000 80184.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51161e+03 2.43684e+04 1.79207e+04 1.79426e+02 3.41888e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61709e+04 -1.82910e+03 -2.59489e+05 6.29521e+02 -1.44119e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46507e+04 -8.94678e+04 1.43743e+06 2.92522e+02 -1.41964e+02 Constr. rmsd 3.08297e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40092999 vol min/aver 0.342! load imb.: force 8.3% pme mesh/force 1.115 Step Time 40093000 80186.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49560e+03 2.41888e+04 1.79715e+04 2.10242e+02 3.41054e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60598e+04 -2.00665e+03 -2.59631e+05 6.33870e+02 -1.44667e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49318e+04 -8.97354e+04 1.43744e+06 2.94027e+02 6.20540e+01 Constr. rmsd 2.94583e-06 DD step 40093999 vol min/aver 0.337 load imb.: force 12.1% pme mesh/force 1.067 Step Time 40094000 80188.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49856e+03 2.46350e+04 1.77505e+04 2.26412e+02 3.28142e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63307e+04 -1.83100e+03 -2.59709e+05 6.19271e+02 -1.44198e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53320e+04 -8.88660e+04 1.43741e+06 2.96168e+02 1.71019e+02 Constr. rmsd 3.06882e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40094999 vol min/aver 0.365! load imb.: force 8.9% pme mesh/force 1.053 Step Time 40095000 80190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54058e+03 2.45276e+04 1.78903e+04 1.95060e+02 3.34696e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60748e+04 -2.57276e+03 -2.58812e+05 6.55773e+02 -1.44154e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55495e+04 -8.86045e+04 1.43752e+06 2.97333e+02 -1.10585e+01 Constr. rmsd 3.00799e-06 DD step 40095999 vol min/aver 0.359 load imb.: force 8.3% pme mesh/force 1.115 Step Time 40096000 80192.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47547e+03 2.43622e+04 1.78128e+04 1.93987e+02 3.39517e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61222e+04 -2.45857e+03 -2.58408e+05 6.16205e+02 -1.43889e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51971e+04 -8.86917e+04 1.43750e+06 2.95447e+02 1.36605e+02 Constr. rmsd 3.03932e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40096999 vol min/aver 0.338! load imb.: force 10.0% pme mesh/force 1.097 Step Time 40097000 80194.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41112e+03 2.41479e+04 1.80000e+04 1.78207e+02 3.46536e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60296e+04 -2.77623e+03 -2.58587e+05 6.37579e+02 -1.44493e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53605e+04 -8.91326e+04 1.43756e+06 2.96321e+02 -4.13069e+02 Constr. rmsd 2.98259e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40097999 vol min/aver 0.342! load imb.: force 12.0% pme mesh/force 1.111 Step Time 40098000 80196.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63840e+03 2.44022e+04 1.77871e+04 1.63252e+02 3.37943e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61310e+04 -1.71545e+03 -2.60016e+05 6.82823e+02 -1.44548e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52463e+04 -8.93012e+04 1.43753e+06 2.95710e+02 -2.38969e+02 Constr. rmsd 2.98576e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40098999 vol min/aver 0.331! load imb.: force 9.1% pme mesh/force 1.083 Step Time 40099000 80198.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33929e+03 2.42471e+04 1.77761e+04 1.74747e+02 3.34133e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60543e+04 -1.65684e+03 -2.59701e+05 5.87466e+02 -1.44838e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51831e+04 -8.96546e+04 1.43749e+06 2.95372e+02 -9.62392e-01 Constr. rmsd 2.95794e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40099999 vol min/aver 0.332! load imb.: force 7.4% pme mesh/force 1.066 Step Time 40100000 80200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37052e+03 2.38855e+04 1.78404e+04 2.24395e+02 3.51252e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62924e+04 -1.61521e+03 -2.59488e+05 5.92451e+02 -1.44385e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51611e+04 -8.92237e+04 1.43767e+06 2.95254e+02 -7.16428e+00 Constr. rmsd 3.05921e-06 DD step 40100999 vol min/aver 0.325 load imb.: force 13.2% pme mesh/force 1.092 Step Time 40101000 80202.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36740e+03 2.42107e+04 1.78582e+04 1.69494e+02 3.39152e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59336e+04 -1.91323e+03 -2.59152e+05 5.84891e+02 -1.44550e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54754e+04 -8.90742e+04 1.43758e+06 2.96936e+02 6.30314e+01 Constr. rmsd 3.01688e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40101999 vol min/aver 0.319! load imb.: force 10.7% pme mesh/force 1.036 Step Time 40102000 80204.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62067e+03 2.42994e+04 1.80352e+04 1.76731e+02 3.40886e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60636e+04 -1.74253e+03 -2.58880e+05 6.92266e+02 -1.43326e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54870e+04 -8.78393e+04 1.43771e+06 2.96998e+02 -1.56761e+02 Constr. rmsd 3.00334e-06 DD step 40102999 vol min/aver 0.301 load imb.: force 13.9% pme mesh/force 1.089 Step Time 40103000 80206.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39773e+03 2.40603e+04 1.78651e+04 1.87103e+02 3.41720e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61515e+04 -2.52420e+03 -2.58732e+05 6.09476e+02 -1.44568e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47917e+04 -8.97762e+04 1.43776e+06 2.93277e+02 -2.93084e+02 Constr. rmsd 2.98641e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40103999 vol min/aver 0.275! load imb.: force 9.6% pme mesh/force 1.101 Step Time 40104000 80208.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51473e+03 2.40664e+04 1.77566e+04 2.06674e+02 3.44723e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60959e+04 -1.36933e+03 -2.60481e+05 6.00796e+02 -1.45162e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46304e+04 -9.05314e+04 1.43776e+06 2.92413e+02 2.85974e+01 Constr. rmsd 2.95409e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40104999 vol min/aver 0.294! load imb.: force 8.9% pme mesh/force 1.071 Step Time 40105000 80210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50215e+03 2.42691e+04 1.78506e+04 2.01345e+02 3.35280e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61673e+04 -2.20101e+03 -2.59429e+05 5.89237e+02 -1.44698e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48845e+04 -8.98134e+04 1.43788e+06 2.93773e+02 -4.24986e+02 Constr. rmsd 3.14060e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40105999 vol min/aver 0.319! load imb.: force 9.0% pme mesh/force 1.099 Step Time 40106000 80212.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65417e+03 2.45110e+04 1.77978e+04 1.82573e+02 3.39140e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60431e+04 -2.29746e+03 -2.59038e+05 6.46635e+02 -1.44109e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55758e+04 -8.85328e+04 1.43811e+06 2.97474e+02 -3.97825e+02 Constr. rmsd 3.00312e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40106999 vol min/aver 0.303! load imb.: force 9.9% pme mesh/force 1.076 Step Time 40107000 80214.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58031e+03 2.42727e+04 1.77452e+04 2.06202e+02 3.39562e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58786e+04 -3.26065e+03 -2.58064e+05 5.90857e+02 -1.44656e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52786e+04 -8.93770e+04 1.43823e+06 2.95883e+02 -1.07098e+02 Constr. rmsd 3.09654e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40107999 vol min/aver 0.292! load imb.: force 9.4% pme mesh/force 1.074 Step Time 40108000 80216.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55666e+03 2.41582e+04 1.79668e+04 2.14315e+02 3.28147e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58398e+04 -2.33828e+03 -2.59988e+05 6.38716e+02 -1.45671e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46146e+04 -9.10560e+04 1.43829e+06 2.92329e+02 -2.75348e+02 Constr. rmsd 2.90976e-06 DD step 40108999 vol min/aver 0.308 load imb.: force 13.8% pme mesh/force 1.042 Step Time 40109000 80218.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64588e+03 2.45864e+04 1.79368e+04 1.68479e+02 3.41547e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60237e+04 -2.33295e+03 -2.59677e+05 6.26514e+02 -1.44607e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57667e+04 -8.88401e+04 1.43855e+06 2.98495e+02 -2.69322e+02 Constr. rmsd 3.00354e-06 DD step 40109999 vol min/aver 0.360 load imb.: force 11.7% pme mesh/force 1.089 Step Time 40110000 80220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51273e+03 2.42203e+04 1.79030e+04 2.21514e+02 3.47495e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57940e+04 -2.31197e+03 -2.58241e+05 6.30485e+02 -1.43796e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52642e+04 -8.85319e+04 1.43830e+06 2.95806e+02 4.23783e+02 Constr. rmsd 3.07164e-06 DD step 40110999 vol min/aver 0.324 load imb.: force 12.8% pme mesh/force 1.075 Step Time 40111000 80222.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67403e+03 2.43814e+04 1.79220e+04 1.88897e+02 3.33259e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58816e+04 -2.72890e+03 -2.58659e+05 6.28536e+02 -1.44379e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47394e+04 -8.96393e+04 1.43839e+06 2.92997e+02 -4.37708e+02 Constr. rmsd 2.92732e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40111999 vol min/aver 0.328! load imb.: force 8.7% pme mesh/force 1.062 Step Time 40112000 80224.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44004e+03 2.44775e+04 1.78633e+04 1.88494e+02 3.50123e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60021e+04 -2.97184e+03 -2.57786e+05 6.45129e+02 -1.43640e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51208e+04 -8.85192e+04 1.43831e+06 2.95038e+02 5.46494e+02 Constr. rmsd 3.01700e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40112999 vol min/aver 0.330! load imb.: force 9.2% pme mesh/force 1.114 Step Time 40113000 80226.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50073e+03 2.41202e+04 1.80965e+04 1.79501e+02 3.42970e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57400e+04 -1.82278e+03 -2.60166e+05 6.68669e+02 -1.45253e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55533e+04 -8.97001e+04 1.43835e+06 2.97353e+02 -9.70221e+01 Constr. rmsd 2.91664e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40113999 vol min/aver 0.319! load imb.: force 9.1% pme mesh/force 1.066 Step Time 40114000 80228.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25900e+03 2.41404e+04 1.79731e+04 1.89350e+02 3.41476e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57871e+04 -1.61164e+03 -2.59460e+05 6.32584e+02 -1.44676e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58509e+04 -8.88248e+04 1.43826e+06 2.98946e+02 6.98804e+01 Constr. rmsd 3.00464e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40114999 vol min/aver 0.318! load imb.: force 13.9% pme mesh/force 1.052 Step Time 40115000 80230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50330e+03 2.44996e+04 1.79140e+04 2.00940e+02 3.41608e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58109e+04 -1.48362e+03 -2.59895e+05 6.22248e+02 -1.44412e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52017e+04 -8.92103e+04 1.43839e+06 2.95471e+02 3.11238e+02 Constr. rmsd 3.03765e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40115999 vol min/aver 0.347! load imb.: force 10.2% pme mesh/force 1.085 Step Time 40116000 80232.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45634e+03 2.39345e+04 1.79859e+04 1.91767e+02 3.40289e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59553e+04 -1.86091e+03 -2.58777e+05 6.44222e+02 -1.44067e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49721e+04 -8.90947e+04 1.43822e+06 2.94242e+02 4.33984e+02 Constr. rmsd 3.02032e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40116999 vol min/aver 0.352! load imb.: force 10.7% pme mesh/force 1.090 Step Time 40117000 80234.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53288e+03 2.41540e+04 1.79755e+04 1.58055e+02 3.42725e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60377e+04 -2.28018e+03 -2.59637e+05 5.93323e+02 -1.45039e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55060e+04 -8.95328e+04 1.43853e+06 2.97100e+02 3.43287e+02 Constr. rmsd 2.89479e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40117999 vol min/aver 0.331! load imb.: force 12.2% pme mesh/force 1.052 Step Time 40118000 80236.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43029e+03 2.42719e+04 1.80208e+04 1.77139e+02 3.46949e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58774e+04 -1.62830e+03 -2.59766e+05 6.32910e+02 -1.44514e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47885e+04 -8.97254e+04 1.43852e+06 2.93260e+02 3.71314e+02 Constr. rmsd 3.06003e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40118999 vol min/aver 0.331! load imb.: force 14.2% pme mesh/force 1.078 Step Time 40119000 80238.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59522e+03 2.43327e+04 1.79640e+04 1.48734e+02 3.41776e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59402e+04 -1.71218e+03 -2.59493e+05 5.97193e+02 -1.44209e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49936e+04 -8.92158e+04 1.43858e+06 2.94357e+02 -6.99344e+01 Constr. rmsd 3.00743e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40119999 vol min/aver 0.346! load imb.: force 10.9% pme mesh/force 1.064 Step Time 40120000 80240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48488e+03 2.40395e+04 1.77909e+04 2.13875e+02 3.50141e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61354e+04 -1.59482e+03 -2.60159e+05 6.12438e+02 -1.44976e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45714e+04 -9.04043e+04 1.43853e+06 2.92097e+02 6.76459e+01 Constr. rmsd 3.03923e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40120999 vol min/aver 0.354! load imb.: force 8.8% pme mesh/force 1.053 Step Time 40121000 80242.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47408e+03 2.39677e+04 1.79697e+04 1.64360e+02 3.48719e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62150e+04 -2.33743e+03 -2.60171e+05 6.53407e+02 -1.45577e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48538e+04 -9.07230e+04 1.43855e+06 2.93609e+02 2.08620e+02 Constr. rmsd 2.98195e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40121999 vol min/aver 0.350! load imb.: force 10.8% pme mesh/force 1.103 Step Time 40122000 80244.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41931e+03 2.41294e+04 1.80112e+04 1.89267e+02 3.40496e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61584e+04 -1.71770e+03 -2.60625e+05 5.99287e+02 -1.45431e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50519e+04 -9.03789e+04 1.43859e+06 2.94670e+02 4.52052e+01 Constr. rmsd 2.96784e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40122999 vol min/aver 0.343! load imb.: force 10.3% pme mesh/force 1.069 Step Time 40123000 80246.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41875e+03 2.41749e+04 1.81509e+04 1.67294e+02 3.39974e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59641e+04 -1.97317e+03 -2.59734e+05 6.12992e+02 -1.44819e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53165e+04 -8.95021e+04 1.43880e+06 2.96086e+02 -1.11344e+02 Constr. rmsd 3.08544e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40123999 vol min/aver 0.353! load imb.: force 11.1% pme mesh/force 1.032 Step Time 40124000 80248.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60232e+03 2.43750e+04 1.79007e+04 2.11000e+02 3.44265e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60614e+04 -2.21251e+03 -2.59607e+05 6.27852e+02 -1.44598e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49561e+04 -8.96421e+04 1.43881e+06 2.94157e+02 -2.26535e+02 Constr. rmsd 2.98238e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40124999 vol min/aver 0.358! load imb.: force 7.6% pme mesh/force 1.074 Step Time 40125000 80250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53523e+03 2.39034e+04 1.80997e+04 1.77858e+02 3.39849e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59752e+04 -2.39106e+03 -2.59537e+05 6.07063e+02 -1.45231e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60240e+04 -8.92067e+04 1.43889e+06 2.99873e+02 1.88289e+02 Constr. rmsd 2.94263e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40125999 vol min/aver 0.355! load imb.: force 7.8% pme mesh/force 1.081 Step Time 40126000 80252.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46924e+03 2.42508e+04 1.79994e+04 1.51869e+02 3.41148e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61392e+04 -2.11355e+03 -2.59254e+05 6.47125e+02 -1.44298e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50068e+04 -8.92915e+04 1.43887e+06 2.94428e+02 -1.04696e+02 Constr. rmsd 3.01047e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40126999 vol min/aver 0.361! load imb.: force 10.0% pme mesh/force 1.079 Step Time 40127000 80254.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54163e+03 2.44050e+04 1.80762e+04 1.66933e+02 3.42653e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59672e+04 -2.37335e+03 -2.58666e+05 6.22578e+02 -1.43833e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55878e+04 -8.82454e+04 1.43892e+06 2.97538e+02 -6.92754e+01 Constr. rmsd 3.02923e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40127999 vol min/aver 0.343! load imb.: force 12.3% pme mesh/force 1.042 Step Time 40128000 80256.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43595e+03 2.44282e+04 1.78843e+04 1.98290e+02 3.45186e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62473e+04 -2.20046e+03 -2.59371e+05 6.51258e+02 -1.44275e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52566e+04 -8.90181e+04 1.43898e+06 2.95765e+02 7.70415e+01 Constr. rmsd 2.96585e-06 DD step 40128999 vol min/aver 0.357 load imb.: force 8.9% pme mesh/force 1.067 Step Time 40129000 80258.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65131e+03 2.45036e+04 1.78484e+04 1.78385e+02 3.53915e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60890e+04 -2.20039e+03 -2.58882e+05 6.42052e+02 -1.43630e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56368e+04 -8.79935e+04 1.43889e+06 2.97800e+02 4.49528e+02 Constr. rmsd 3.01084e-06 DD step 40129999 vol min/aver 0.347 load imb.: force 9.2% pme mesh/force 1.037 Step Time 40130000 80260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58267e+03 2.41422e+04 1.78635e+04 1.98203e+02 3.54877e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64300e+04 -2.45243e+03 -2.58515e+05 6.42733e+02 -1.43560e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57415e+04 -8.78183e+04 1.43884e+06 2.98361e+02 3.87246e+02 Constr. rmsd 3.05280e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40130999 vol min/aver 0.338! load imb.: force 10.1% pme mesh/force 1.118 Step Time 40131000 80262.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55862e+03 2.48588e+04 1.80675e+04 1.50976e+02 3.38902e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62280e+04 -2.39529e+03 -2.58562e+05 6.52600e+02 -1.43051e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52992e+04 -8.77522e+04 1.43899e+06 2.95993e+02 -4.64461e+01 Constr. rmsd 3.00370e-06 DD step 40131999 vol min/aver 0.327 load imb.: force 9.3% pme mesh/force 1.065 Step Time 40132000 80264.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51124e+03 2.44270e+04 1.80435e+04 1.67757e+02 3.33486e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62530e+04 -2.41678e+03 -2.59033e+05 6.58221e+02 -1.44054e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55796e+04 -8.84748e+04 1.43919e+06 2.97494e+02 -1.09061e+02 Constr. rmsd 3.01576e-06 DD step 40132999 vol min/aver 0.315 load imb.: force 11.0% pme mesh/force 1.057 Step Time 40133000 80266.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44075e+03 2.41510e+04 1.81592e+04 1.96378e+02 3.38741e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61691e+04 -2.57099e+03 -2.58735e+05 6.78418e+02 -1.44124e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48861e+04 -8.92375e+04 1.43908e+06 2.93782e+02 -1.20713e+02 Constr. rmsd 2.98724e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40133999 vol min/aver 0.323! load imb.: force 10.5% pme mesh/force 1.088 Step Time 40134000 80268.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51953e+03 2.41121e+04 1.78345e+04 2.13997e+02 3.39552e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63045e+04 -2.52144e+03 -2.59677e+05 6.78842e+02 -1.45139e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54715e+04 -8.96679e+04 1.43906e+06 2.96915e+02 8.14273e+01 Constr. rmsd 2.93390e-06 DD step 40134999 vol min/aver 0.339 load imb.: force 16.5% pme mesh/force 1.084 Step Time 40135000 80270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58566e+03 2.43833e+04 1.79154e+04 1.90038e+02 3.37834e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62576e+04 -2.33439e+03 -2.59096e+05 6.91856e+02 -1.44028e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53253e+04 -8.87023e+04 1.43914e+06 2.96133e+02 -8.19753e+01 Constr. rmsd 3.00712e-06 DD step 40135999 vol min/aver 0.357 load imb.: force 10.4% pme mesh/force 1.031 Step Time 40136000 80272.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53395e+03 2.45846e+04 1.80904e+04 1.97952e+02 3.43008e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61489e+04 -2.23186e+03 -2.58771e+05 6.61586e+02 -1.43356e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58946e+04 -8.74609e+04 1.43921e+06 2.99180e+02 4.90775e+02 Constr. rmsd 3.16540e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40136999 vol min/aver 0.348! load imb.: force 9.7% pme mesh/force 1.094 Step Time 40137000 80274.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55175e+03 2.43878e+04 1.79150e+04 1.57264e+02 3.49315e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63667e+04 -2.72230e+03 -2.58790e+05 6.28852e+02 -1.44012e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58867e+04 -8.81251e+04 1.43919e+06 2.99138e+02 8.19407e+01 Constr. rmsd 3.19999e-06 DD step 40137999 vol min/aver 0.336 load imb.: force 9.4% pme mesh/force 1.053 Step Time 40138000 80276.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35687e+03 2.47350e+04 1.78704e+04 1.97151e+02 3.41324e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59798e+04 -2.09688e+03 -2.59051e+05 6.00197e+02 -1.43995e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54896e+04 -8.85058e+04 1.43927e+06 2.97012e+02 2.90017e+02 Constr. rmsd 3.05318e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40138999 vol min/aver 0.314! load imb.: force 10.9% pme mesh/force 1.102 Step Time 40139000 80278.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59151e+03 2.43190e+04 1.80120e+04 1.85546e+02 3.37882e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60480e+04 -1.91233e+03 -2.59762e+05 6.53035e+02 -1.44487e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55830e+04 -8.89036e+04 1.43927e+06 2.97512e+02 2.55172e+02 Constr. rmsd 3.02900e-06 DD step 40139999 vol min/aver 0.309 load imb.: force 9.7% pme mesh/force 1.047 Step Time 40140000 80280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62154e+03 2.45843e+04 1.79334e+04 2.12565e+02 3.42046e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61385e+04 -2.82805e+03 -2.59005e+05 6.06089e+02 -1.44316e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47531e+04 -8.95632e+04 1.43947e+06 2.93070e+02 -3.79436e+02 Constr. rmsd 2.94462e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40140999 vol min/aver 0.315! load imb.: force 26.8% pme mesh/force 0.996 Step Time 40141000 80282.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48287e+03 2.44729e+04 1.79499e+04 2.01872e+02 3.49110e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61060e+04 -1.97799e+03 -2.59745e+05 6.27397e+02 -1.44391e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51320e+04 -8.92594e+04 1.43946e+06 2.95098e+02 9.44461e+01 Constr. rmsd 2.93859e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40141999 vol min/aver 0.332! load imb.: force 10.3% pme mesh/force 1.078 Step Time 40142000 80284.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44362e+03 2.45262e+04 1.79487e+04 2.15943e+02 3.53180e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60840e+04 -1.95867e+03 -2.59772e+05 6.58009e+02 -1.44322e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53781e+04 -8.89438e+04 1.43953e+06 2.96415e+02 3.14359e+02 Constr. rmsd 3.04897e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40142999 vol min/aver 0.307! load imb.: force 11.1% pme mesh/force 1.071 Step Time 40143000 80286.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50053e+03 2.45591e+04 1.77947e+04 1.63773e+02 3.54995e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60944e+04 -2.37865e+03 -2.58996e+05 6.15950e+02 -1.44097e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54493e+04 -8.86472e+04 1.43940e+06 2.96797e+02 1.10052e+02 Constr. rmsd 3.08909e-06 DD step 40143999 vol min/aver 0.329 load imb.: force 12.6% pme mesh/force 1.055 Step Time 40144000 80288.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35768e+03 2.40359e+04 1.79538e+04 1.95824e+02 3.36423e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60945e+04 -2.09363e+03 -2.59335e+05 6.11806e+02 -1.44815e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53309e+04 -8.94837e+04 1.43937e+06 2.96163e+02 2.72493e+02 Constr. rmsd 2.98296e-06 DD step 40144999 vol min/aver 0.311 load imb.: force 10.1% pme mesh/force 1.052 Step Time 40145000 80290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48554e+03 2.43591e+04 1.81931e+04 1.92589e+02 3.42535e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56334e+04 -3.19371e+03 -2.57231e+05 6.41356e+02 -1.43494e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54495e+04 -8.80446e+04 1.43942e+06 2.96798e+02 -5.43343e+02 Constr. rmsd 3.04959e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40145999 vol min/aver 0.311! load imb.: force 10.4% pme mesh/force 1.042 Step Time 40146000 80292.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53784e+03 2.42498e+04 1.78187e+04 1.59480e+02 3.46217e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64599e+04 -2.26149e+03 -2.59343e+05 6.49457e+02 -1.44267e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52297e+04 -8.90370e+04 1.43956e+06 2.95621e+02 2.90484e+02 Constr. rmsd 2.95292e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40146999 vol min/aver 0.313! load imb.: force 10.2% pme mesh/force 1.055 Step Time 40147000 80294.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54145e+03 2.39074e+04 1.80618e+04 1.82557e+02 3.47609e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61962e+04 -1.43562e+03 -2.60475e+05 6.54480e+02 -1.44890e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55645e+04 -8.93258e+04 1.43956e+06 2.97413e+02 6.07043e+02 Constr. rmsd 3.00181e-06 DD step 40147999 vol min/aver 0.314 load imb.: force 10.9% pme mesh/force 1.056 Step Time 40148000 80296.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54876e+03 2.42047e+04 1.81345e+04 1.76521e+02 3.41280e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60980e+04 -2.49328e+03 -2.58792e+05 6.24505e+02 -1.44085e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52257e+04 -8.88595e+04 1.43962e+06 2.95600e+02 1.73972e+02 Constr. rmsd 2.86917e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40148999 vol min/aver 0.311! load imb.: force 13.5% pme mesh/force 1.047 Step Time 40149000 80298.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51895e+03 2.45302e+04 1.81313e+04 2.02319e+02 3.38509e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58712e+04 -2.39035e+03 -2.58472e+05 6.55222e+02 -1.43568e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55531e+04 -8.80151e+04 1.43951e+06 2.97352e+02 -1.57505e+02 Constr. rmsd 3.00354e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40149999 vol min/aver 0.304! load imb.: force 10.2% pme mesh/force 1.062 Step Time 40150000 80300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39238e+03 2.42080e+04 1.80300e+04 1.38570e+02 3.42015e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58382e+04 -1.97887e+03 -2.58820e+05 6.11307e+02 -1.44160e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54564e+04 -8.87034e+04 1.43947e+06 2.96835e+02 -1.16676e+02 Constr. rmsd 2.98400e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40150999 vol min/aver 0.307! load imb.: force 9.6% pme mesh/force 1.047 Step Time 40151000 80302.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57467e+03 2.42579e+04 1.79836e+04 1.62915e+02 3.45606e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59917e+04 -2.30435e+03 -2.58993e+05 6.77844e+02 -1.44192e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52318e+04 -8.89606e+04 1.43956e+06 2.95632e+02 -1.10877e+02 Constr. rmsd 3.09200e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40151999 vol min/aver 0.322! load imb.: force 13.1% pme mesh/force 1.054 Step Time 40152000 80304.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47208e+03 2.40455e+04 1.78399e+04 1.68770e+02 3.50558e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59871e+04 -2.44027e+03 -2.59563e+05 6.72279e+02 -1.45312e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44749e+04 -9.08376e+04 1.43982e+06 2.91581e+02 4.18360e+01 Constr. rmsd 2.93791e-06 DD step 40152999 vol min/aver 0.344 load imb.: force 12.3% pme mesh/force 1.035 Step Time 40153000 80306.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50299e+03 2.45003e+04 1.80585e+04 1.88076e+02 3.38223e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61518e+04 -3.29762e+03 -2.57938e+05 6.22428e+02 -1.43829e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54176e+04 -8.84113e+04 1.43967e+06 2.96627e+02 1.24811e+02 Constr. rmsd 3.25892e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40153999 vol min/aver 0.356! load imb.: force 14.8% pme mesh/force 1.079 Step Time 40154000 80308.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42751e+03 2.43099e+04 1.79982e+04 2.39112e+02 3.49378e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61717e+04 -2.07508e+03 -2.59062e+05 6.13985e+02 -1.43883e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45387e+04 -8.93439e+04 1.43980e+06 2.91922e+02 2.17296e+02 Constr. rmsd 2.98212e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40154999 vol min/aver 0.346! load imb.: force 11.4% pme mesh/force 1.064 Step Time 40155000 80310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59062e+03 2.46521e+04 1.80905e+04 1.84328e+02 3.39867e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61027e+04 -2.14391e+03 -2.59140e+05 6.27222e+02 -1.43638e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61289e+04 -8.75089e+04 1.43988e+06 3.00434e+02 6.01513e+00 Constr. rmsd 3.17649e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40155999 vol min/aver 0.348! load imb.: force 12.7% pme mesh/force 1.061 Step Time 40156000 80312.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61731e+03 2.43660e+04 1.79762e+04 2.10776e+02 3.51743e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62356e+04 -1.89953e+03 -2.59528e+05 6.49054e+02 -1.43855e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59305e+04 -8.79244e+04 1.44003e+06 2.99372e+02 2.28704e+02 Constr. rmsd 3.06020e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40156999 vol min/aver 0.320! load imb.: force 11.2% pme mesh/force 1.105 Step Time 40157000 80314.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52245e+03 2.44582e+04 1.79363e+04 2.13486e+02 3.45398e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61681e+04 -2.12665e+03 -2.59109e+05 6.49997e+02 -1.43833e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54086e+04 -8.84245e+04 1.44003e+06 2.96579e+02 4.03073e+02 Constr. rmsd 3.09671e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40157999 vol min/aver 0.319! load imb.: force 10.3% pme mesh/force 1.106 Step Time 40158000 80316.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36299e+03 2.44414e+04 1.80804e+04 1.97747e+02 3.38830e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60451e+04 -2.19867e+03 -2.58656e+05 5.96891e+02 -1.43742e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56353e+04 -8.81066e+04 1.43990e+06 2.97792e+02 1.80563e+02 Constr. rmsd 3.14752e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40158999 vol min/aver 0.340! load imb.: force 9.0% pme mesh/force 1.096 Step Time 40159000 80318.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55462e+03 2.43230e+04 1.79467e+04 2.11479e+02 3.37397e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58463e+04 -1.63822e+03 -2.58872e+05 6.45930e+02 -1.43608e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49404e+04 -8.86680e+04 1.43997e+06 2.94073e+02 -4.88679e+02 Constr. rmsd 3.06719e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40159999 vol min/aver 0.353! load imb.: force 12.1% pme mesh/force 1.118 Step Time 40160000 80320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51483e+03 2.43083e+04 1.79676e+04 1.85318e+02 3.44205e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58371e+04 -1.88901e+03 -2.59344e+05 6.37189e+02 -1.44341e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52863e+04 -8.90546e+04 1.44010e+06 2.95924e+02 1.19869e+02 Constr. rmsd 2.88920e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40160999 vol min/aver 0.350! load imb.: force 9.9% pme mesh/force 1.074 Step Time 40161000 80322.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36076e+03 2.45020e+04 1.80837e+04 2.07889e+02 3.47244e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59013e+04 -2.43839e+03 -2.59283e+05 6.39385e+02 -1.44554e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59389e+04 -8.86151e+04 1.44025e+06 2.99417e+02 -2.75765e+02 Constr. rmsd 3.05261e-06 DD step 40161999 vol min/aver 0.351 load imb.: force 10.2% pme mesh/force 1.095 Step Time 40162000 80324.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53451e+03 2.44420e+04 1.80154e+04 2.12821e+02 3.46203e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61340e+04 -2.22107e+03 -2.59332e+05 6.72355e+02 -1.44080e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51402e+04 -8.89393e+04 1.44034e+06 2.95142e+02 3.12362e+02 Constr. rmsd 3.13942e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40162999 vol min/aver 0.349! load imb.: force 10.0% pme mesh/force 1.125 Step Time 40163000 80326.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42932e+03 2.46668e+04 1.79473e+04 2.21334e+02 3.39868e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62525e+04 -2.37684e+03 -2.59197e+05 6.58954e+02 -1.43999e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52662e+04 -8.87332e+04 1.44040e+06 2.95816e+02 2.02663e+02 Constr. rmsd 3.07061e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40163999 vol min/aver 0.356! load imb.: force 16.7% pme mesh/force 1.069 Step Time 40164000 80328.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42661e+03 2.46825e+04 1.79568e+04 1.71307e+02 3.37678e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61314e+04 -2.56907e+03 -2.58788e+05 6.10740e+02 -1.44001e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51392e+04 -8.88614e+04 1.44043e+06 2.95137e+02 3.58020e+02 Constr. rmsd 2.99909e-06 DD step 40164999 vol min/aver 0.347 load imb.: force 9.8% pme mesh/force 1.109 Step Time 40165000 80330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42500e+03 2.41721e+04 1.80050e+04 1.39068e+02 3.47408e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62397e+04 -1.69787e+03 -2.60530e+05 6.04304e+02 -1.45169e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50241e+04 -9.01449e+04 1.44030e+06 2.94520e+02 3.50682e+02 Constr. rmsd 2.94494e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40165999 vol min/aver 0.333! load imb.: force 11.1% pme mesh/force 1.102 Step Time 40166000 80332.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42048e+03 2.45807e+04 1.81693e+04 1.92030e+02 3.29906e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60343e+04 -2.55104e+03 -2.58639e+05 6.14949e+02 -1.43880e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47874e+04 -8.90922e+04 1.44040e+06 2.93254e+02 1.37854e+02 Constr. rmsd 2.99373e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40166999 vol min/aver 0.317! load imb.: force 8.3% pme mesh/force 1.116 Step Time 40167000 80334.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54069e+03 2.43166e+04 1.77632e+04 1.88950e+02 3.36868e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61105e+04 -2.50062e+03 -2.59557e+05 6.14936e+02 -1.45154e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48317e+04 -9.03228e+04 1.44041e+06 2.93491e+02 -6.51251e+01 Constr. rmsd 2.96222e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40167999 vol min/aver 0.292! load imb.: force 12.1% pme mesh/force 1.125 Step Time 40168000 80336.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31319e+03 2.42562e+04 1.80548e+04 1.80885e+02 3.49241e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62187e+04 -3.31687e+03 -2.58503e+05 6.20411e+02 -1.44684e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52810e+04 -8.94026e+04 1.44045e+06 2.95896e+02 -1.53143e+01 Constr. rmsd 2.99335e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40168999 vol min/aver 0.339! load imb.: force 10.4% pme mesh/force 1.113 Step Time 40169000 80338.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58512e+03 2.37519e+04 1.79007e+04 1.83269e+02 3.49562e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62051e+04 -3.27104e+03 -2.58654e+05 6.06936e+02 -1.45196e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44848e+04 -9.07112e+04 1.44058e+06 2.91634e+02 -2.51786e+02 Constr. rmsd 3.10111e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40169999 vol min/aver 0.305! load imb.: force 10.2% pme mesh/force 1.125 Step Time 40170000 80340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46576e+03 2.41957e+04 1.79616e+04 1.85593e+02 3.45130e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63314e+04 -3.22942e+03 -2.58732e+05 6.54484e+02 -1.44716e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47681e+04 -8.99479e+04 1.44049e+06 2.93150e+02 -1.99248e+01 Constr. rmsd 2.88789e-06 DD step 40170999 vol min/aver 0.296 load imb.: force 14.6% pme mesh/force 1.050 Step Time 40171000 80342.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56601e+03 2.42964e+04 1.81641e+04 1.79441e+02 3.42122e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61676e+04 -2.52478e+03 -2.59078e+05 6.55548e+02 -1.44152e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53035e+04 -8.88487e+04 1.44065e+06 2.96016e+02 3.38952e+02 Constr. rmsd 2.95772e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40171999 vol min/aver 0.290! load imb.: force 11.4% pme mesh/force 1.115 Step Time 40172000 80344.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45415e+03 2.40563e+04 1.81437e+04 1.65516e+02 3.39624e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63682e+04 -2.24944e+03 -2.59511e+05 6.60112e+02 -1.44516e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49833e+04 -8.95325e+04 1.44069e+06 2.94302e+02 1.43524e+02 Constr. rmsd 3.05007e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40172999 vol min/aver 0.317! load imb.: force 11.8% pme mesh/force 1.092 Step Time 40173000 80346.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41402e+03 2.41300e+04 1.78489e+04 2.15775e+02 3.27943e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62675e+04 -2.49064e+03 -2.59555e+05 6.34657e+02 -1.45255e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51077e+04 -9.01471e+04 1.44068e+06 2.94968e+02 2.23934e+02 Constr. rmsd 3.03131e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40173999 vol min/aver 0.338! load imb.: force 12.2% pme mesh/force 1.066 Step Time 40174000 80348.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37859e+03 2.39892e+04 1.78451e+04 1.88772e+02 3.44271e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65018e+04 -2.66506e+03 -2.60392e+05 6.46057e+02 -1.46065e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50244e+04 -9.10406e+04 1.44066e+06 2.94522e+02 2.62627e+02 Constr. rmsd 3.00169e-06 DD step 40174999 vol min/aver 0.346 load imb.: force 9.4% pme mesh/force 1.072 Step Time 40175000 80350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68771e+03 2.44757e+04 1.77029e+04 1.77250e+02 3.42106e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61288e+04 -2.34193e+03 -2.59826e+05 6.17544e+02 -1.44957e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51830e+04 -8.97736e+04 1.44068e+06 2.95371e+02 -1.70477e+01 Constr. rmsd 2.98904e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40175999 vol min/aver 0.330! load imb.: force 8.9% pme mesh/force 1.081 Step Time 40176000 80352.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58046e+03 2.41551e+04 1.77796e+04 1.53864e+02 3.49571e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61354e+04 -1.70279e+03 -2.59861e+05 6.19575e+02 -1.44644e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50437e+04 -8.96006e+04 1.44067e+06 2.94625e+02 3.90520e+02 Constr. rmsd 2.89222e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40176999 vol min/aver 0.337! load imb.: force 9.9% pme mesh/force 1.078 Step Time 40177000 80354.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41093e+03 2.41812e+04 1.80253e+04 1.85784e+02 3.50379e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62370e+04 -2.73176e+03 -2.59365e+05 5.88694e+02 -1.44964e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58361e+04 -8.91278e+04 1.44077e+06 2.98867e+02 1.25212e+02 Constr. rmsd 3.04815e-06 DD step 40177999 vol min/aver 0.319 load imb.: force 13.8% pme mesh/force 1.079 Step Time 40178000 80356.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41590e+03 2.41824e+04 1.77561e+04 1.72568e+02 3.43158e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63426e+04 -2.68220e+03 -2.59069e+05 6.40878e+02 -1.44810e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48584e+04 -8.99512e+04 1.44081e+06 2.93634e+02 -1.10300e+02 Constr. rmsd 3.02256e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40178999 vol min/aver 0.315! load imb.: force 9.8% pme mesh/force 1.065 Step Time 40179000 80358.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61080e+03 2.41579e+04 1.78471e+04 2.13535e+02 3.35791e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63034e+04 -2.21123e+03 -2.59648e+05 6.05728e+02 -1.44762e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47326e+04 -9.00298e+04 1.44087e+06 2.92960e+02 -8.26399e+01 Constr. rmsd 2.93422e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40179999 vol min/aver 0.350! load imb.: force 9.9% pme mesh/force 1.078 Step Time 40180000 80360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48854e+03 2.45730e+04 1.78095e+04 1.96846e+02 3.34160e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62805e+04 -2.33539e+03 -2.59385e+05 6.20674e+02 -1.44410e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46564e+04 -8.97535e+04 1.44087e+06 2.92552e+02 9.36949e+01 Constr. rmsd 2.97817e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40180999 vol min/aver 0.350! load imb.: force 11.0% pme mesh/force 1.127 Step Time 40181000 80362.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70138e+03 2.44638e+04 1.78172e+04 1.90025e+02 3.39181e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61917e+04 -2.24001e+03 -2.59411e+05 6.31231e+02 -1.44264e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53869e+04 -8.88772e+04 1.44094e+06 2.96463e+02 -1.22770e+02 Constr. rmsd 3.07887e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40181999 vol min/aver 0.350! load imb.: force 10.2% pme mesh/force 1.081 Step Time 40182000 80364.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54240e+03 2.42232e+04 1.77213e+04 1.74289e+02 3.42862e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64077e+04 -1.61668e+03 -2.60001e+05 6.50592e+02 -1.44469e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59258e+04 -8.85435e+04 1.44070e+06 2.99347e+02 2.55225e+02 Constr. rmsd 3.18167e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40182999 vol min/aver 0.345! load imb.: force 11.7% pme mesh/force 1.047 Step Time 40183000 80366.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43444e+03 2.39256e+04 1.79629e+04 1.62509e+02 3.45839e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65033e+04 -2.97414e+03 -2.59167e+05 6.06339e+02 -1.45088e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58688e+04 -8.92189e+04 1.44086e+06 2.99042e+02 -1.76952e+02 Constr. rmsd 3.17806e-06 DD step 40183999 vol min/aver 0.329 load imb.: force 9.6% pme mesh/force 1.085 Step Time 40184000 80368.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66215e+03 2.42543e+04 1.77358e+04 1.58386e+02 3.36819e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62466e+04 -1.92597e+03 -2.60246e+05 6.11417e+02 -1.45135e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51250e+04 -9.00102e+04 1.44097e+06 2.95061e+02 1.13901e+01 Constr. rmsd 3.06305e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40184999 vol min/aver 0.351! load imb.: force 10.3% pme mesh/force 1.132 Step Time 40185000 80370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53775e+03 2.42864e+04 1.79433e+04 1.94326e+02 3.48598e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60476e+04 -2.29188e+03 -2.59283e+05 6.29472e+02 -1.44450e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56213e+04 -8.88282e+04 1.44101e+06 2.97717e+02 1.17627e+02 Constr. rmsd 3.09640e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40185999 vol min/aver 0.346! load imb.: force 12.7% pme mesh/force 1.083 Step Time 40186000 80372.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29553e+03 2.43046e+04 1.78846e+04 2.10944e+02 3.50065e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62551e+04 -2.07232e+03 -2.60229e+05 6.70259e+02 -1.45180e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52609e+04 -8.99189e+04 1.44101e+06 2.95788e+02 7.64795e+01 Constr. rmsd 2.97781e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40186999 vol min/aver 0.343! load imb.: force 13.6% pme mesh/force 1.082 Step Time 40187000 80374.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52798e+03 2.43091e+04 1.79279e+04 1.83533e+02 3.41180e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60923e+04 -2.46523e+03 -2.59582e+05 6.41466e+02 -1.44954e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46989e+04 -9.02547e+04 1.44109e+06 2.92780e+02 -1.15026e+02 Constr. rmsd 2.89849e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40187999 vol min/aver 0.337! load imb.: force 10.6% pme mesh/force 1.072 Step Time 40188000 80376.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58234e+03 2.41786e+04 1.79860e+04 1.55861e+02 3.46445e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61948e+04 -2.63873e+03 -2.58722e+05 6.68171e+02 -1.44131e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50788e+04 -8.90520e+04 1.44122e+06 2.94814e+02 -1.71588e+01 Constr. rmsd 3.00996e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40188999 vol min/aver 0.350! load imb.: force 10.0% pme mesh/force 1.034 Step Time 40189000 80378.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31495e+03 2.45458e+04 1.79016e+04 1.78786e+02 3.53581e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60663e+04 -2.74859e+03 -2.58543e+05 6.33170e+02 -1.44115e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49776e+04 -8.91375e+04 1.44129e+06 2.94272e+02 -1.34107e+02 Constr. rmsd 3.04938e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40189999 vol min/aver 0.342! load imb.: force 12.7% pme mesh/force 1.097 Step Time 40190000 80380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43839e+03 2.48375e+04 1.80751e+04 1.72448e+02 3.49396e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58365e+04 -2.45255e+03 -2.59031e+05 6.06882e+02 -1.44022e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59361e+04 -8.80863e+04 1.44109e+06 2.99402e+02 2.61603e+02 Constr. rmsd 3.01195e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 40190999 vol min/aver 0.358! load imb.: force 12.3% pme mesh/force 1.100 Step Time 40191000 80382.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59835e+03 2.42179e+04 1.79815e+04 2.01205e+02 3.43780e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59334e+04 -2.88212e+03 -2.58036e+05 6.20154e+02 -1.43927e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54608e+04 -8.84666e+04 1.44121e+06 2.96858e+02 -1.77381e+02 Constr. rmsd 2.99766e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40191999 vol min/aver 0.367! load imb.: force 10.3% pme mesh/force 1.046 Step Time 40192000 80384.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34013e+03 2.45286e+04 1.80147e+04 1.72881e+02 3.34928e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58640e+04 -2.10118e+03 -2.59304e+05 6.34305e+02 -1.44501e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50026e+04 -8.94988e+04 1.44134e+06 2.94405e+02 -2.22139e+02 Constr. rmsd 3.02308e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40192999 vol min/aver 0.367! load imb.: force 12.0% pme mesh/force 1.050 Step Time 40193000 80386.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42242e+03 2.43556e+04 1.81173e+04 1.46397e+02 3.44272e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59223e+04 -1.79371e+03 -2.60073e+05 6.40565e+02 -1.44819e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52517e+04 -8.95674e+04 1.44136e+06 2.95739e+02 6.15063e+02 Constr. rmsd 3.05745e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40193999 vol min/aver 0.370! load imb.: force 10.3% pme mesh/force 1.087 Step Time 40194000 80388.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55050e+03 2.44102e+04 1.80231e+04 1.73499e+02 3.40343e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60159e+04 -2.33963e+03 -2.59755e+05 6.89146e+02 -1.44829e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48256e+04 -9.00035e+04 1.44125e+06 2.93458e+02 -2.33610e+02 Constr. rmsd 2.99732e-06 DD step 40194999 vol min/aver 0.330 load imb.: force 25.5% pme mesh/force 0.999 Step Time 40195000 80390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58807e+03 2.39666e+04 1.80460e+04 2.08226e+02 3.52434e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62330e+04 -2.39119e+03 -2.59669e+05 6.78538e+02 -1.44816e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61018e+04 -8.87139e+04 1.44131e+06 3.00289e+02 1.89648e+02 Constr. rmsd 2.93692e-06 DD step 40195999 vol min/aver 0.371 load imb.: force 9.1% pme mesh/force 1.080 Step Time 40196000 80392.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55244e+03 2.43755e+04 1.79617e+04 1.55688e+02 3.48200e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60288e+04 -3.01342e+03 -2.58198e+05 6.71779e+02 -1.43984e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57417e+04 -8.82421e+04 1.44135e+06 2.98361e+02 -1.51631e+02 Constr. rmsd 3.13141e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40196999 vol min/aver 0.334! load imb.: force 10.3% pme mesh/force 1.063 Step Time 40197000 80394.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40976e+03 2.40633e+04 1.79402e+04 1.82172e+02 3.51435e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61992e+04 -2.49732e+03 -2.58968e+05 6.09646e+02 -1.44546e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60577e+04 -8.84887e+04 1.44149e+06 3.00053e+02 3.28906e+02 Constr. rmsd 2.96786e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40197999 vol min/aver 0.331! load imb.: force 10.7% pme mesh/force 1.061 Step Time 40198000 80396.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49404e+03 2.45402e+04 1.80545e+04 1.68150e+02 3.42102e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61059e+04 -2.28853e+03 -2.59376e+05 6.41140e+02 -1.44239e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51349e+04 -8.91043e+04 1.44151e+06 2.95113e+02 1.49370e+00 Constr. rmsd 2.97115e-06 DD step 40198999 vol min/aver 0.323 load imb.: force 12.5% pme mesh/force 1.082 Step Time 40199000 80398.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60008e+03 2.47644e+04 1.80230e+04 1.87613e+02 3.41627e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58788e+04 -2.44228e+03 -2.59329e+05 6.54674e+02 -1.44247e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55032e+04 -8.87435e+04 1.44165e+06 2.97085e+02 3.29101e+02 Constr. rmsd 3.20386e-06 DD step 40199999 vol min/aver 0.336 load imb.: force 11.7% pme mesh/force 1.096 Step Time 40200000 80400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41928e+03 2.40435e+04 1.78763e+04 2.11497e+02 3.37146e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62150e+04 -2.77952e+03 -2.59274e+05 6.29665e+02 -1.45287e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58903e+04 -8.93970e+04 1.44173e+06 2.99157e+02 -2.32261e+02 Constr. rmsd 3.12910e-06 DD step 40200999 vol min/aver 0.330 load imb.: force 9.3% pme mesh/force 1.082 Step Time 40201000 80402.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48109e+03 2.42304e+04 1.80620e+04 1.70976e+02 3.60774e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63676e+04 -2.33423e+03 -2.59748e+05 6.42715e+02 -1.44519e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53789e+04 -8.91406e+04 1.44168e+06 2.96420e+02 4.24302e+02 Constr. rmsd 3.04823e-06 DD step 40201999 vol min/aver 0.327 load imb.: force 11.0% pme mesh/force 1.082 Step Time 40202000 80404.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56670e+03 2.40177e+04 1.79371e+04 1.75737e+02 3.51754e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62307e+04 -2.20420e+03 -2.59886e+05 6.38579e+02 -1.45006e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53598e+04 -8.96462e+04 1.44170e+06 2.96318e+02 1.98141e+02 Constr. rmsd 2.91931e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40202999 vol min/aver 0.337! load imb.: force 9.8% pme mesh/force 1.085 Step Time 40203000 80406.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40455e+03 2.40255e+04 1.78359e+04 1.96649e+02 3.30383e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60381e+04 -3.11313e+03 -2.58760e+05 6.15835e+02 -1.45452e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56054e+04 -8.98470e+04 1.44173e+06 2.97632e+02 -1.39989e+02 Constr. rmsd 2.95155e-06 DD step 40203999 vol min/aver 0.294 load imb.: force 10.8% pme mesh/force 1.055 Step Time 40204000 80408.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61947e+03 2.41511e+04 1.80019e+04 1.83460e+02 3.47506e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61067e+04 -2.35491e+03 -2.58998e+05 6.14010e+02 -1.44201e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52031e+04 -8.89977e+04 1.44184e+06 2.95479e+02 -1.70354e+02 Constr. rmsd 3.00519e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40204999 vol min/aver 0.303! load imb.: force 10.6% pme mesh/force 1.134 Step Time 40205000 80410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49509e+03 2.42757e+04 1.79726e+04 1.76518e+02 3.37375e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61367e+04 -2.51734e+03 -2.59616e+05 6.26520e+02 -1.45077e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55646e+04 -8.95122e+04 1.44190e+06 2.97413e+02 -1.26533e+02 Constr. rmsd 2.91976e-06 DD step 40205999 vol min/aver 0.332 load imb.: force 11.1% pme mesh/force 1.116 Step Time 40206000 80412.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32245e+03 2.40329e+04 1.79232e+04 1.75701e+02 3.36131e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61433e+04 -1.79214e+03 -2.60281e+05 6.38446e+02 -1.45476e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49996e+04 -9.04760e+04 1.44188e+06 2.94389e+02 3.28339e+02 Constr. rmsd 2.92140e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40206999 vol min/aver 0.338! load imb.: force 10.3% pme mesh/force 1.082 Step Time 40207000 80414.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51252e+03 2.39764e+04 1.78303e+04 2.13850e+02 3.48712e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63698e+04 -2.63062e+03 -2.59428e+05 6.02324e+02 -1.45066e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51236e+04 -8.99423e+04 1.44204e+06 2.95053e+02 1.54410e+02 Constr. rmsd 2.95140e-06 DD step 40207999 vol min/aver 0.343 load imb.: force 12.2% pme mesh/force 1.085 Step Time 40208000 80416.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68882e+03 2.38932e+04 1.77705e+04 1.71432e+02 3.31890e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62779e+04 -1.65911e+03 -2.60601e+05 5.97786e+02 -1.45542e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55060e+04 -9.00356e+04 1.44209e+06 2.97100e+02 -1.75663e+02 Constr. rmsd 3.04154e-06 DD step 40208999 vol min/aver 0.346 load imb.: force 8.4% pme mesh/force 1.099 Step Time 40209000 80418.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52344e+03 2.43237e+04 1.80350e+04 1.82347e+02 3.56508e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60186e+04 -2.14025e+03 -2.60485e+05 6.50320e+02 -1.45327e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51245e+04 -9.02024e+04 1.44228e+06 2.95058e+02 1.59261e+02 Constr. rmsd 2.92583e-06 DD step 40209999 vol min/aver 0.340 load imb.: force 10.1% pme mesh/force 1.111 Step Time 40210000 80420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27631e+03 2.43376e+04 1.81399e+04 1.82435e+02 3.50060e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61201e+04 -1.80567e+03 -2.59882e+05 6.03875e+02 -1.44526e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54663e+04 -8.90602e+04 1.44209e+06 2.96887e+02 3.83165e+02 Constr. rmsd 3.04657e-06 DD step 40210999 vol min/aver 0.318 load imb.: force 14.7% pme mesh/force 1.055 Step Time 40211000 80422.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44358e+03 2.39802e+04 1.80820e+04 1.78895e+02 3.47883e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60572e+04 -2.44874e+03 -2.59604e+05 6.02737e+02 -1.45229e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45840e+04 -9.06454e+04 1.44207e+06 2.92165e+02 -3.57679e+01 Constr. rmsd 3.10417e-06 DD step 40211999 vol min/aver 0.325 load imb.: force 10.3% pme mesh/force 1.096 Step Time 40212000 80424.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70127e+03 2.43072e+04 1.77492e+04 1.47444e+02 3.30255e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59551e+04 -2.11979e+03 -2.59490e+05 6.14410e+02 -1.44832e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46970e+04 -9.01351e+04 1.44212e+06 2.92770e+02 8.33892e+01 Constr. rmsd 3.01622e-06 DD step 40212999 vol min/aver 0.317 load imb.: force 10.6% pme mesh/force 1.087 Step Time 40213000 80426.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53588e+03 2.40093e+04 1.78454e+04 1.90267e+02 3.40758e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60191e+04 -2.40755e+03 -2.59711e+05 6.06036e+02 -1.45505e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53343e+04 -9.01704e+04 1.44211e+06 2.96181e+02 -2.86542e+02 Constr. rmsd 3.00357e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40213999 vol min/aver 0.309! load imb.: force 14.3% pme mesh/force 1.053 Step Time 40214000 80428.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46707e+03 2.40712e+04 1.79608e+04 1.61890e+02 3.51223e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60963e+04 -2.41491e+03 -2.59455e+05 6.47708e+02 -1.44952e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58430e+04 -8.91094e+04 1.44219e+06 2.98904e+02 1.64000e+02 Constr. rmsd 3.03018e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40214999 vol min/aver 0.310! load imb.: force 11.9% pme mesh/force 1.100 Step Time 40215000 80430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62927e+03 2.39936e+04 1.78620e+04 1.84967e+02 3.40295e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60785e+04 -2.56176e+03 -2.59112e+05 6.22766e+02 -1.44899e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50813e+04 -8.98182e+04 1.44222e+06 2.94827e+02 -3.25531e+02 Constr. rmsd 3.08912e-06 DD step 40215999 vol min/aver 0.320 load imb.: force 9.4% pme mesh/force 1.111 Step Time 40216000 80432.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52474e+03 2.43428e+04 1.79559e+04 2.02264e+02 3.43499e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60615e+04 -2.74435e+03 -2.58289e+05 6.16048e+02 -1.43895e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49353e+04 -8.89597e+04 1.44239e+06 2.94045e+02 3.56391e+02 Constr. rmsd 2.88292e-06 DD step 40216999 vol min/aver 0.321 load imb.: force 14.9% pme mesh/force 1.037 Step Time 40217000 80434.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34528e+03 2.45872e+04 1.77996e+04 2.20011e+02 3.39964e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60993e+04 -2.48730e+03 -2.59139e+05 6.33519e+02 -1.44542e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51341e+04 -8.94077e+04 1.44232e+06 2.95110e+02 2.25566e+02 Constr. rmsd 2.93795e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40217999 vol min/aver 0.356! load imb.: force 12.2% pme mesh/force 1.075 Step Time 40218000 80436.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35885e+03 2.43099e+04 1.79719e+04 1.96872e+02 3.51284e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61331e+04 -3.21010e+03 -2.58292e+05 5.94087e+02 -1.44424e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49141e+04 -8.95100e+04 1.44230e+06 2.93932e+02 -2.95745e+02 Constr. rmsd 2.98815e-06 DD step 40218999 vol min/aver 0.343 load imb.: force 9.2% pme mesh/force 1.040 Step Time 40219000 80438.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40052e+03 2.40714e+04 1.78306e+04 2.35136e+02 3.47392e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60100e+04 -2.60086e+03 -2.58975e+05 6.98818e+02 -1.44855e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46248e+04 -9.02305e+04 1.44228e+06 2.92383e+02 -1.48612e+02 Constr. rmsd 2.94267e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40219999 vol min/aver 0.328! load imb.: force 12.5% pme mesh/force 1.076 Step Time 40220000 80440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60450e+03 2.40104e+04 1.78338e+04 1.92066e+02 3.35697e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60586e+04 -2.88530e+03 -2.59089e+05 6.44383e+02 -1.45274e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54156e+04 -8.98583e+04 1.44246e+06 2.96616e+02 -3.18167e+02 Constr. rmsd 3.07782e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40220999 vol min/aver 0.338! load imb.: force 12.9% pme mesh/force 1.073 Step Time 40221000 80442.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54137e+03 2.43397e+04 1.79248e+04 1.92044e+02 3.52711e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61891e+04 -2.04129e+03 -2.59596e+05 5.96452e+02 -1.44327e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51239e+04 -8.92029e+04 1.44243e+06 2.95055e+02 3.15062e+02 Constr. rmsd 3.09584e-06 DD step 40221999 vol min/aver 0.312 load imb.: force 11.1% pme mesh/force 1.071 Step Time 40222000 80444.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31391e+03 2.43228e+04 1.78544e+04 2.04211e+02 3.39350e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60292e+04 -2.22123e+03 -2.59305e+05 6.36105e+02 -1.44772e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50275e+04 -8.97446e+04 1.44231e+06 2.94539e+02 -2.17602e+01 Constr. rmsd 2.97714e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40222999 vol min/aver 0.318! load imb.: force 12.9% pme mesh/force 1.096 Step Time 40223000 80446.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60031e+03 2.41260e+04 1.77393e+04 1.94013e+02 3.44573e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62003e+04 -2.46368e+03 -2.59401e+05 6.17246e+02 -1.44942e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49369e+04 -9.00048e+04 1.44243e+06 2.94054e+02 8.98653e+01 Constr. rmsd 3.02687e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40223999 vol min/aver 0.315! load imb.: force 10.6% pme mesh/force 1.077 Step Time 40224000 80448.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41333e+03 2.44121e+04 1.77151e+04 1.76968e+02 3.37779e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59126e+04 -1.77630e+03 -2.60197e+05 6.40392e+02 -1.45325e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43682e+04 -9.09564e+04 1.44250e+06 2.91010e+02 -2.34527e+01 Constr. rmsd 3.00788e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40224999 vol min/aver 0.344! load imb.: force 8.5% pme mesh/force 1.090 Step Time 40225000 80450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50721e+03 2.45868e+04 1.79180e+04 1.96474e+02 3.43029e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60062e+04 -2.40717e+03 -2.59192e+05 6.55196e+02 -1.44299e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50071e+04 -8.92914e+04 1.44251e+06 2.94430e+02 -1.40900e+02 Constr. rmsd 3.20563e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40225999 vol min/aver 0.340! load imb.: force 11.7% pme mesh/force 1.034 Step Time 40226000 80452.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62043e+03 2.42697e+04 1.78139e+04 1.86158e+02 3.50843e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62597e+04 -2.08843e+03 -2.59647e+05 5.91076e+02 -1.44486e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44251e+04 -9.00611e+04 1.44250e+06 2.91314e+02 -7.61737e+01 Constr. rmsd 2.94989e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40226999 vol min/aver 0.346! load imb.: force 10.3% pme mesh/force 1.074 Step Time 40227000 80454.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52880e+03 2.44178e+04 1.79175e+04 1.97086e+02 3.42831e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62159e+04 -1.93732e+03 -2.59496e+05 6.62887e+02 -1.44065e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55062e+04 -8.85591e+04 1.44263e+06 2.97101e+02 6.43681e+02 Constr. rmsd 2.93330e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40227999 vol min/aver 0.347! load imb.: force 12.7% pme mesh/force 1.078 Step Time 40228000 80456.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62997e+03 2.43606e+04 1.79894e+04 1.49553e+02 3.31406e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61321e+04 -1.88823e+03 -2.59726e+05 6.79348e+02 -1.44360e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45192e+04 -8.98405e+04 1.44257e+06 2.91818e+02 6.59851e+01 Constr. rmsd 2.84900e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40228999 vol min/aver 0.329! load imb.: force 11.5% pme mesh/force 1.048 Step Time 40229000 80458.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51314e+03 2.38765e+04 1.77540e+04 2.16950e+02 3.47515e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66943e+04 -2.43693e+03 -2.59696e+05 6.32577e+02 -1.44971e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51288e+04 -8.98418e+04 1.44250e+06 2.95081e+02 2.15133e+01 Constr. rmsd 3.09919e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40229999 vol min/aver 0.348! load imb.: force 9.5% pme mesh/force 1.091 Step Time 40230000 80460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48059e+03 2.42397e+04 1.79447e+04 1.98493e+02 3.45677e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62215e+04 -2.47546e+03 -2.59233e+05 6.42065e+02 -1.44524e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52690e+04 -8.92554e+04 1.44260e+06 2.95831e+02 3.32862e+02 Constr. rmsd 3.06081e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40230999 vol min/aver 0.340! load imb.: force 10.4% pme mesh/force 1.084 Step Time 40231000 80462.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50746e+03 2.41565e+04 1.78511e+04 2.06946e+02 3.30845e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63986e+04 -1.96276e+03 -2.60050e+05 6.27172e+02 -1.44957e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60979e+04 -8.88587e+04 1.44255e+06 3.00268e+02 -1.70201e+02 Constr. rmsd 3.12782e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40231999 vol min/aver 0.349! load imb.: force 10.6% pme mesh/force 1.081 Step Time 40232000 80464.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61447e+03 2.43498e+04 1.78246e+04 1.61801e+02 3.32788e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62535e+04 -2.09453e+03 -2.59028e+05 6.03341e+02 -1.43987e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55638e+04 -8.84237e+04 1.44280e+06 2.97409e+02 -5.54121e+01 Constr. rmsd 3.05954e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40232999 vol min/aver 0.344! load imb.: force 11.5% pme mesh/force 1.113 Step Time 40233000 80466.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47993e+03 2.46897e+04 1.79609e+04 1.95029e+02 3.30947e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63077e+04 -2.09179e+03 -2.60079e+05 6.28628e+02 -1.44599e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53411e+04 -8.92580e+04 1.44271e+06 2.96218e+02 6.15246e+01 Constr. rmsd 3.05549e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40233999 vol min/aver 0.313! load imb.: force 10.7% pme mesh/force 1.086 Step Time 40234000 80468.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64535e+03 2.46744e+04 1.79117e+04 1.51058e+02 3.44602e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63327e+04 -2.18736e+03 -2.59523e+05 6.40169e+02 -1.43910e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53803e+04 -8.85292e+04 1.44278e+06 2.96427e+02 -9.55500e+01 Constr. rmsd 3.18265e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40234999 vol min/aver 0.318! load imb.: force 12.4% pme mesh/force 1.047 Step Time 40235000 80470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57302e+03 2.43455e+04 1.78489e+04 1.69395e+02 3.43330e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62829e+04 -2.52683e+03 -2.59411e+05 6.17384e+02 -1.44668e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55427e+04 -8.91249e+04 1.44287e+06 2.97297e+02 3.65114e+02 Constr. rmsd 2.96698e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40235999 vol min/aver 0.325! load imb.: force 11.0% pme mesh/force 1.058 Step Time 40236000 80472.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40880e+03 2.41590e+04 1.78272e+04 2.17711e+02 3.41253e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62777e+04 -1.89934e+03 -2.59421e+05 6.52644e+02 -1.44365e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57755e+04 -8.85893e+04 1.44282e+06 2.98543e+02 2.18516e+02 Constr. rmsd 3.06103e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40236999 vol min/aver 0.313! load imb.: force 8.5% pme mesh/force 1.093 Step Time 40237000 80474.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61396e+03 2.42052e+04 1.80448e+04 1.79664e+02 3.38625e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61536e+04 -2.93831e+03 -2.59153e+05 6.06951e+02 -1.44901e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50290e+04 -8.98723e+04 1.44293e+06 2.94547e+02 -1.48138e+02 Constr. rmsd 2.93413e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40237999 vol min/aver 0.341! load imb.: force 10.0% pme mesh/force 1.056 Step Time 40238000 80476.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48624e+03 2.41260e+04 1.78182e+04 1.80706e+02 3.48867e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62410e+04 -2.07869e+03 -2.59070e+05 6.12069e+02 -1.44196e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49550e+04 -8.92408e+04 1.44299e+06 2.94151e+02 -1.39375e+02 Constr. rmsd 2.87350e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40238999 vol min/aver 0.343! load imb.: force 12.3% pme mesh/force 1.083 Step Time 40239000 80478.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38248e+03 2.39518e+04 1.80167e+04 1.68759e+02 3.46299e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63049e+04 -2.21158e+03 -2.60207e+05 6.57059e+02 -1.45474e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48601e+04 -9.06136e+04 1.44306e+06 2.93643e+02 -6.10504e+01 Constr. rmsd 2.82249e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40239999 vol min/aver 0.338! load imb.: force 9.0% pme mesh/force 1.093 Step Time 40240000 80480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49751e+03 2.41712e+04 1.79309e+04 1.84559e+02 3.52904e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63132e+04 -2.56164e+03 -2.59410e+05 6.27718e+02 -1.44718e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56473e+04 -8.90707e+04 1.44309e+06 2.97856e+02 5.02353e+02 Constr. rmsd 2.89072e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40240999 vol min/aver 0.320! load imb.: force 13.8% pme mesh/force 1.076 Step Time 40241000 80482.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53649e+03 2.41440e+04 1.80346e+04 2.00117e+02 3.45244e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61700e+04 -2.17857e+03 -2.59676e+05 5.95530e+02 -1.44722e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55460e+04 -8.91759e+04 1.44317e+06 2.97314e+02 1.15581e+02 Constr. rmsd 2.89901e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40241999 vol min/aver 0.329! load imb.: force 9.1% pme mesh/force 1.104 Step Time 40242000 80484.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46426e+03 2.42954e+04 1.80317e+04 1.87917e+02 3.35162e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62128e+04 -2.69660e+03 -2.58631e+05 6.40517e+02 -1.44144e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60456e+04 -8.80980e+04 1.44310e+06 2.99988e+02 -3.24660e+02 Constr. rmsd 3.09085e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40242999 vol min/aver 0.332! load imb.: force 11.2% pme mesh/force 1.044 Step Time 40243000 80486.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52225e+03 2.43788e+04 1.78797e+04 1.84108e+02 3.54184e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64347e+04 -2.32978e+03 -2.59524e+05 6.50154e+02 -1.44262e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59068e+04 -8.83552e+04 1.44326e+06 2.99245e+02 5.09032e+01 Constr. rmsd 2.96879e-06 DD step 40243999 vol min/aver 0.352 load imb.: force 13.0% pme mesh/force 1.029 Step Time 40244000 80488.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59071e+03 2.44059e+04 1.80583e+04 1.71214e+02 3.46151e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60398e+04 -2.38424e+03 -2.58719e+05 6.66896e+02 -1.43709e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53135e+04 -8.83953e+04 1.44320e+06 2.96070e+02 -6.62405e+01 Constr. rmsd 2.96541e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40244999 vol min/aver 0.349! load imb.: force 10.4% pme mesh/force 1.085 Step Time 40245000 80490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42125e+03 2.42462e+04 1.80600e+04 1.53208e+02 3.51553e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64623e+04 -2.76415e+03 -2.58482e+05 6.44502e+02 -1.43743e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47755e+04 -8.89677e+04 1.44328e+06 2.93190e+02 -4.26438e+01 Constr. rmsd 2.89958e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40245999 vol min/aver 0.343! load imb.: force 10.3% pme mesh/force 1.076 Step Time 40246000 80492.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49480e+03 2.39376e+04 1.79547e+04 1.79725e+02 3.54414e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63367e+04 -2.43033e+03 -2.59581e+05 6.08636e+02 -1.44955e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51012e+04 -8.98537e+04 1.44322e+06 2.94933e+02 -8.59611e+01 Constr. rmsd 3.02604e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40246999 vol min/aver 0.350! load imb.: force 10.9% pme mesh/force 1.093 Step Time 40247000 80494.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46115e+03 2.43517e+04 1.81085e+04 1.65702e+02 3.43046e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62230e+04 -2.20260e+03 -2.59476e+05 6.35045e+02 -1.44303e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57517e+04 -8.85515e+04 1.44337e+06 2.98415e+02 -7.11936e+01 Constr. rmsd 3.11998e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40247999 vol min/aver 0.330! load imb.: force 11.2% pme mesh/force 1.094 Step Time 40248000 80496.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58363e+03 2.44860e+04 1.79638e+04 2.14366e+02 3.34619e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61070e+04 -2.72702e+03 -2.58667e+05 6.07223e+02 -1.44085e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54754e+04 -8.86100e+04 1.44349e+06 2.96936e+02 -3.81679e+02 Constr. rmsd 2.95736e-06 DD step 40248999 vol min/aver 0.313 load imb.: force 27.7% pme mesh/force 0.988 Step Time 40249000 80498.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70252e+03 2.42394e+04 1.79808e+04 1.81527e+02 3.46581e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61441e+04 -2.12705e+03 -2.59070e+05 6.36664e+02 -1.43846e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55067e+04 -8.83398e+04 1.44350e+06 2.97104e+02 -3.53664e+02 Constr. rmsd 2.95814e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40249999 vol min/aver 0.326! load imb.: force 10.8% pme mesh/force 1.101 Step Time 40250000 80500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42467e+03 2.45322e+04 1.79138e+04 1.80708e+02 3.40392e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60470e+04 -2.26003e+03 -2.59469e+05 6.23893e+02 -1.44603e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56145e+04 -8.89880e+04 1.44346e+06 2.97681e+02 -4.64026e+01 Constr. rmsd 3.01880e-06 DD step 40250999 vol min/aver 0.319 load imb.: force 8.0% pme mesh/force 1.097 Step Time 40251000 80502.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65236e+03 2.44190e+04 1.79918e+04 1.72061e+02 3.39431e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60902e+04 -2.74690e+03 -2.59065e+05 6.40388e+02 -1.44452e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48230e+04 -8.96286e+04 1.44350e+06 2.93444e+02 -1.39626e+02 Constr. rmsd 2.92249e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40251999 vol min/aver 0.319! load imb.: force 9.5% pme mesh/force 1.054 Step Time 40252000 80504.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57636e+03 2.40608e+04 1.79863e+04 2.28403e+02 3.48913e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63438e+04 -2.19175e+03 -2.60290e+05 6.17074e+02 -1.45180e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51389e+04 -9.00414e+04 1.44360e+06 2.95135e+02 -1.71240e+02 Constr. rmsd 3.01581e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40252999 vol min/aver 0.321! load imb.: force 12.0% pme mesh/force 1.044 Step Time 40253000 80506.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34746e+03 2.43567e+04 1.79640e+04 1.62272e+02 3.51529e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62134e+04 -2.51364e+03 -2.59355e+05 6.01769e+02 -1.44708e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56006e+04 -8.91069e+04 1.44362e+06 2.97606e+02 2.13302e+01 Constr. rmsd 3.08083e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40253999 vol min/aver 0.317! load imb.: force 11.3% pme mesh/force 1.053 Step Time 40254000 80508.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54328e+03 2.43184e+04 1.81892e+04 1.97966e+02 3.52782e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60640e+04 -2.84545e+03 -2.58810e+05 6.23200e+02 -1.44191e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49547e+04 -8.92365e+04 1.44383e+06 2.94149e+02 9.53770e+01 Constr. rmsd 2.91022e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 40254999 vol min/aver 0.318! load imb.: force 12.0% pme mesh/force 1.048 Step Time 40255000 80510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57664e+03 2.42397e+04 1.82263e+04 2.02197e+02 3.44472e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59420e+04 -1.81955e+03 -2.60466e+05 6.18263e+02 -1.45036e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57265e+04 -8.93092e+04 1.44386e+06 2.98280e+02 4.53099e+02 Constr. rmsd 3.00789e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40255999 vol min/aver 0.339! load imb.: force 13.1% pme mesh/force 1.023 Step Time 40256000 80512.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62235e+03 2.44871e+04 1.79734e+04 1.78314e+02 3.48667e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60904e+04 -2.43377e+03 -2.59176e+05 6.49928e+02 -1.44121e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55672e+04 -8.85541e+04 1.44372e+06 2.97428e+02 6.02133e+01 Constr. rmsd 2.92717e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40256999 vol min/aver 0.337! load imb.: force 11.7% pme mesh/force 1.047 Step Time 40257000 80514.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53692e+03 2.44300e+04 1.80089e+04 1.95563e+02 3.42215e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61092e+04 -2.43087e+03 -2.59301e+05 6.31075e+02 -1.44398e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50558e+04 -8.93418e+04 1.44368e+06 2.94690e+02 1.33580e+02 Constr. rmsd 3.05386e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40257999 vol min/aver 0.301! load imb.: force 10.4% pme mesh/force 1.079 Step Time 40258000 80516.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51556e+03 2.41901e+04 1.79612e+04 1.98838e+02 3.43619e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60975e+04 -2.15584e+03 -2.59417e+05 6.69759e+02 -1.44504e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55034e+04 -8.90006e+04 1.44370e+06 2.97086e+02 -3.26063e+02 Constr. rmsd 3.01800e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 40258999 vol min/aver 0.314! load imb.: force 10.5% pme mesh/force 1.055 Step Time 40259000 80518.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39137e+03 2.44103e+04 1.78103e+04 1.90504e+02 3.42155e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62181e+04 -2.05042e+03 -2.59299e+05 6.43731e+02 -1.44264e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56608e+04 -8.86029e+04 1.44381e+06 2.97929e+02 1.31264e+02 Constr. rmsd 3.00210e-06 DD step 40259999 vol min/aver 0.330 load imb.: force 8.8% pme mesh/force 1.077 Step Time 40260000 80520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40422e+03 2.41341e+04 1.76535e+04 1.72043e+02 3.42695e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61459e+04 -2.08708e+03 -2.59134e+05 5.95849e+02 -1.44688e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55077e+04 -8.91804e+04 1.44376e+06 2.97109e+02 3.27458e+01 Constr. rmsd 3.07050e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40260999 vol min/aver 0.361! load imb.: force 9.7% pme mesh/force 1.059 Step Time 40261000 80522.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31448e+03 2.42254e+04 1.79883e+04 1.81021e+02 3.45129e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57163e+04 -1.76823e+03 -2.59979e+05 6.44854e+02 -1.45226e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49188e+04 -9.03067e+04 1.44388e+06 2.93957e+02 4.64411e+02 Constr. rmsd 3.04410e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40261999 vol min/aver 0.348! load imb.: force 9.9% pme mesh/force 1.057 Step Time 40262000 80524.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43730e+03 2.45046e+04 1.78449e+04 1.69233e+02 3.45062e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61521e+04 -2.91238e+03 -2.59364e+05 6.49155e+02 -1.45068e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49226e+04 -9.01456e+04 1.44393e+06 2.93977e+02 -7.10563e+02 Constr. rmsd 2.95730e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40262999 vol min/aver 0.368! load imb.: force 9.1% pme mesh/force 1.101 Step Time 40263000 80526.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61177e+03 2.42037e+04 1.77916e+04 1.76622e+02 3.37544e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60722e+04 -1.92908e+03 -2.59950e+05 6.69552e+02 -1.44978e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55119e+04 -8.94661e+04 1.44392e+06 2.97132e+02 -2.41650e+02 Constr. rmsd 2.99684e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40263999 vol min/aver 0.357! load imb.: force 12.2% pme mesh/force 1.112 Step Time 40264000 80528.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39231e+03 2.44052e+04 1.78458e+04 1.69337e+02 3.44065e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59793e+04 -2.75037e+03 -2.59242e+05 5.86630e+02 -1.45173e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55479e+04 -8.96255e+04 1.44407e+06 2.97324e+02 2.64488e+02 Constr. rmsd 3.10714e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40264999 vol min/aver 0.342! load imb.: force 11.5% pme mesh/force 1.059 Step Time 40265000 80530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38433e+03 2.42537e+04 1.80158e+04 1.52424e+02 3.46053e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60668e+04 -2.12730e+03 -2.59211e+05 6.41870e+02 -1.44363e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54676e+04 -8.88956e+04 1.44396e+06 2.96894e+02 -6.33931e+01 Constr. rmsd 3.09844e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40265999 vol min/aver 0.303! load imb.: force 10.4% pme mesh/force 1.101 Step Time 40266000 80532.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41168e+03 2.43788e+04 1.79859e+04 1.81663e+02 3.49462e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59245e+04 -1.58945e+03 -2.60482e+05 6.37869e+02 -1.45056e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53951e+04 -8.96610e+04 1.44406e+06 2.96506e+02 5.48757e+02 Constr. rmsd 3.02174e-06 DD step 40266999 vol min/aver 0.311 load imb.: force 10.2% pme mesh/force 1.103 Step Time 40267000 80534.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43728e+03 2.40432e+04 1.79233e+04 2.22684e+02 3.47896e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61505e+04 -1.76138e+03 -2.60045e+05 6.43460e+02 -1.44907e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55345e+04 -8.93725e+04 1.44422e+06 2.97253e+02 1.76869e+02 Constr. rmsd 2.85086e-06 DD step 40267999 vol min/aver 0.312 load imb.: force 14.0% pme mesh/force 1.082 Step Time 40268000 80536.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60891e+03 2.38675e+04 1.79529e+04 1.69645e+02 3.41910e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60004e+04 -2.63780e+03 -2.59556e+05 6.05155e+02 -1.45570e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52013e+04 -9.03684e+04 1.44430e+06 2.95469e+02 -1.05818e+02 Constr. rmsd 3.04689e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40268999 vol min/aver 0.299! load imb.: force 14.9% pme mesh/force 1.041 Step Time 40269000 80538.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44164e+03 2.44696e+04 1.80064e+04 1.64509e+02 3.46022e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60690e+04 -2.48513e+03 -2.58834e+05 5.74220e+02 -1.44134e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53159e+04 -8.88177e+04 1.44435e+06 2.96083e+02 2.63438e+01 Constr. rmsd 3.05616e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40269999 vol min/aver 0.350! load imb.: force 10.1% pme mesh/force 1.056 Step Time 40270000 80540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42077e+03 2.42921e+04 1.79846e+04 1.88657e+02 3.57592e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62298e+04 -2.30797e+03 -2.60025e+05 6.40661e+02 -1.45000e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49466e+04 -9.00539e+04 1.44436e+06 2.94106e+02 3.91524e+02 Constr. rmsd 3.03176e-06 DD step 40270999 vol min/aver 0.348 load imb.: force 9.1% pme mesh/force 1.120 Step Time 40271000 80542.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43964e+03 2.38138e+04 1.78565e+04 2.19743e+02 3.48587e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63171e+04 -2.58533e+03 -2.59671e+05 6.26953e+02 -1.45497e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42920e+04 -9.12046e+04 1.44443e+06 2.90602e+02 -2.49219e+01 Constr. rmsd 2.89823e-06 DD step 40271999 vol min/aver 0.318 load imb.: force 9.8% pme mesh/force 1.073 Step Time 40272000 80544.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65166e+03 2.44040e+04 1.77937e+04 2.05610e+02 3.33718e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61178e+04 -2.37052e+03 -2.59585e+05 6.32844e+02 -1.44813e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50893e+04 -8.97238e+04 1.44441e+06 2.94870e+02 3.60119e+01 Constr. rmsd 2.94066e-06 DD step 40272999 vol min/aver 0.320 load imb.: force 12.5% pme mesh/force 1.047 Step Time 40273000 80546.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48249e+03 2.44473e+04 1.76992e+04 2.19522e+02 3.30388e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61416e+04 -2.12987e+03 -2.59539e+05 6.15768e+02 -1.44759e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56908e+04 -8.90685e+04 1.44433e+06 2.98089e+02 -5.40618e+01 Constr. rmsd 3.10658e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40273999 vol min/aver 0.302! load imb.: force 14.4% pme mesh/force 1.070 Step Time 40274000 80548.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62995e+03 2.43475e+04 1.81353e+04 1.97704e+02 3.48486e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61746e+04 -3.65234e+03 -2.57346e+05 6.25065e+02 -1.43404e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51627e+04 -8.82410e+04 1.44440e+06 2.95262e+02 -2.18521e+02 Constr. rmsd 3.21344e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40274999 vol min/aver 0.301! load imb.: force 11.0% pme mesh/force 1.057 Step Time 40275000 80550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52963e+03 2.44682e+04 1.78182e+04 1.88417e+02 3.45324e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60286e+04 -2.44433e+03 -2.58713e+05 6.28009e+02 -1.44043e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54143e+04 -8.86284e+04 1.44444e+06 2.96609e+02 1.80642e+02 Constr. rmsd 2.84440e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40275999 vol min/aver 0.319! load imb.: force 9.7% pme mesh/force 1.061 Step Time 40276000 80552.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59589e+03 2.40738e+04 1.80205e+04 1.90257e+02 3.49002e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62735e+04 -2.46491e+03 -2.59504e+05 6.01727e+02 -1.44723e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48121e+04 -8.99111e+04 1.44452e+06 2.93386e+02 -7.46513e+01 Constr. rmsd 2.95757e-06 DD step 40276999 vol min/aver 0.333 load imb.: force 10.8% pme mesh/force 1.086 Step Time 40277000 80554.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47129e+03 2.42326e+04 1.80736e+04 1.61789e+02 3.36744e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61022e+04 -1.83954e+03 -2.58844e+05 6.16722e+02 -1.43658e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60207e+04 -8.76372e+04 1.44471e+06 2.99855e+02 3.34485e+02 Constr. rmsd 3.22897e-06 DD step 40277999 vol min/aver 0.333 load imb.: force 10.7% pme mesh/force 1.079 Step Time 40278000 80556.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45032e+03 2.45291e+04 1.82108e+04 1.54594e+02 3.57315e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60128e+04 -2.30347e+03 -2.58164e+05 6.25772e+02 -1.42911e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55307e+04 -8.73801e+04 1.44475e+06 2.97232e+02 4.80294e+02 Constr. rmsd 3.08670e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40278999 vol min/aver 0.298! load imb.: force 8.3% pme mesh/force 1.115 Step Time 40279000 80558.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48145e+03 2.45605e+04 1.79828e+04 2.06792e+02 3.43250e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60631e+04 -2.81335e+03 -2.58708e+05 6.23312e+02 -1.44171e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50756e+04 -8.90949e+04 1.44472e+06 2.94796e+02 -2.54837e+02 Constr. rmsd 2.89095e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40279999 vol min/aver 0.301! load imb.: force 11.8% pme mesh/force 1.099 Step Time 40280000 80560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51805e+03 2.44388e+04 1.79288e+04 1.93210e+02 3.39832e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59549e+04 -2.27305e+03 -2.58732e+05 6.31290e+02 -1.43942e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48355e+04 -8.91066e+04 1.44466e+06 2.93511e+02 2.25443e+02 Constr. rmsd 2.89699e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40280999 vol min/aver 0.298! load imb.: force 9.1% pme mesh/force 1.109 Step Time 40281000 80562.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55260e+03 2.40773e+04 1.78156e+04 1.76726e+02 3.43117e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61772e+04 -2.32800e+03 -2.59030e+05 6.96485e+02 -1.44431e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54124e+04 -8.90185e+04 1.44469e+06 2.96599e+02 -1.82029e+02 Constr. rmsd 3.03669e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40281999 vol min/aver 0.277! load imb.: force 11.5% pme mesh/force 1.046 Step Time 40282000 80564.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57452e+03 2.44407e+04 1.78349e+04 2.12854e+02 3.33854e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63084e+04 -2.21256e+03 -2.59393e+05 5.92162e+02 -1.44303e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53973e+04 -8.89060e+04 1.44460e+06 2.96518e+02 -7.62864e+01 Constr. rmsd 2.91401e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40282999 vol min/aver 0.279! load imb.: force 10.1% pme mesh/force 1.115 Step Time 40283000 80566.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42649e+03 2.42876e+04 1.80457e+04 1.75132e+02 3.50450e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61762e+04 -2.73250e+03 -2.58944e+05 6.10779e+02 -1.44450e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56459e+04 -8.88038e+04 1.44473e+06 2.97849e+02 -2.31749e+02 Constr. rmsd 3.12366e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40283999 vol min/aver 0.313! load imb.: force 11.2% pme mesh/force 1.098 Step Time 40284000 80568.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.74924e+03 2.45205e+04 1.78376e+04 1.78490e+02 3.43991e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62648e+04 -2.67933e+03 -2.58940e+05 6.17264e+02 -1.44012e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52445e+04 -8.87675e+04 1.44488e+06 2.95700e+02 -9.99529e+01 Constr. rmsd 3.10362e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40284999 vol min/aver 0.336! load imb.: force 10.1% pme mesh/force 1.140 Step Time 40285000 80570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52158e+03 2.42079e+04 1.78135e+04 1.73760e+02 3.41955e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60294e+04 -2.49024e+03 -2.58962e+05 6.05768e+02 -1.44681e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54901e+04 -8.91905e+04 1.44485e+06 2.97015e+02 1.68141e+02 Constr. rmsd 2.98712e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40285999 vol min/aver 0.289! load imb.: force 9.4% pme mesh/force 1.071 Step Time 40286000 80572.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56512e+03 2.44576e+04 1.79649e+04 1.86668e+02 3.45908e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62742e+04 -2.48265e+03 -2.58690e+05 6.17502e+02 -1.43648e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56965e+04 -8.79512e+04 1.44496e+06 2.98120e+02 -1.03679e+02 Constr. rmsd 3.01080e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40286999 vol min/aver 0.301! load imb.: force 11.2% pme mesh/force 1.119 Step Time 40287000 80574.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51462e+03 2.40576e+04 1.79300e+04 1.82032e+02 3.52285e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62871e+04 -2.74722e+03 -2.58177e+05 5.79515e+02 -1.43851e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56036e+04 -8.82473e+04 1.44478e+06 2.97623e+02 -5.27955e+02 Constr. rmsd 3.04240e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40287999 vol min/aver 0.304! load imb.: force 9.1% pme mesh/force 1.136 Step Time 40288000 80576.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41971e+03 2.42021e+04 1.79641e+04 2.06227e+02 3.52270e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61528e+04 -2.17835e+03 -2.59250e+05 6.22479e+02 -1.44338e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43529e+04 -8.99853e+04 1.44492e+06 2.90928e+02 1.29969e+02 Constr. rmsd 2.80376e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40288999 vol min/aver 0.337! load imb.: force 9.4% pme mesh/force 1.086 Step Time 40289000 80578.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52611e+03 2.43799e+04 1.78962e+04 1.86842e+02 3.41264e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60591e+04 -2.50662e+03 -2.59097e+05 6.28741e+02 -1.44514e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44957e+04 -9.00187e+04 1.44481e+06 2.91692e+02 4.06966e+01 Constr. rmsd 2.99185e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40289999 vol min/aver 0.317! load imb.: force 9.5% pme mesh/force 1.126 Step Time 40290000 80580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31765e+03 2.43836e+04 1.79500e+04 1.91861e+02 3.44513e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62102e+04 -2.33958e+03 -2.59120e+05 6.15620e+02 -1.44345e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53684e+04 -8.89768e+04 1.44507e+06 2.96363e+02 2.31167e+02 Constr. rmsd 2.82584e-06 DD step 40290999 vol min/aver 0.328 load imb.: force 13.5% pme mesh/force 1.103 Step Time 40291000 80582.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56469e+03 2.49324e+04 1.79269e+04 2.10352e+02 3.41438e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61803e+04 -2.84517e+03 -2.58072e+05 6.17612e+02 -1.43071e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55545e+04 -8.75162e+04 1.44517e+06 2.97360e+02 -3.07782e+02 Constr. rmsd 3.09829e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 40291999 vol min/aver 0.319! load imb.: force 12.7% pme mesh/force 1.080 Step Time 40292000 80584.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58670e+03 2.45600e+04 1.79234e+04 1.85789e+02 3.46706e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60914e+04 -2.98520e+03 -2.57638e+05 6.21710e+02 -1.43187e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54508e+04 -8.77363e+04 1.44509e+06 2.96805e+02 -1.70100e+01 Constr. rmsd 3.06725e-06 DD step 40292999 vol min/aver 0.302 load imb.: force 9.6% pme mesh/force 1.113 Step Time 40293000 80586.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46894e+03 2.42337e+04 1.76707e+04 1.75618e+02 3.43354e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60404e+04 -2.83949e+03 -2.58223e+05 6.74798e+02 -1.44365e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55891e+04 -8.87759e+04 1.44522e+06 2.97545e+02 -5.41418e+02 Constr. rmsd 3.13688e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 40293999 vol min/aver 0.287! load imb.: force 13.4% pme mesh/force 1.071 Step Time 40294000 80588.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43321e+03 2.44744e+04 1.78882e+04 2.00071e+02 3.48878e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61822e+04 -2.03081e+03 -2.59144e+05 5.78179e+02 -1.43929e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48283e+04 -8.91010e+04 1.44519e+06 2.93473e+02 1.21868e+01 Constr. rmsd 2.91289e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40294999 vol min/aver 0.274! load imb.: force 8.7% pme mesh/force 1.130 Step Time 40295000 80590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59404e+03 2.39874e+04 1.78427e+04 2.16750e+02 3.47769e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61979e+04 -1.92411e+03 -2.59609e+05 6.18736e+02 -1.44598e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49654e+04 -8.96330e+04 1.44521e+06 2.94206e+02 2.01742e+02 Constr. rmsd 3.00745e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40295999 vol min/aver 0.262! load imb.: force 12.5% pme mesh/force 1.111 Step Time 40296000 80592.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26238e+03 2.45406e+04 1.79595e+04 1.71218e+02 3.38992e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56996e+04 -2.35484e+03 -2.58871e+05 6.51769e+02 -1.44551e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47983e+04 -8.97524e+04 1.44512e+06 2.93312e+02 -2.02363e+02 Constr. rmsd 2.96514e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40296999 vol min/aver 0.270! load imb.: force 8.2% pme mesh/force 1.087 Step Time 40297000 80594.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55408e+03 2.42951e+04 1.78692e+04 1.92837e+02 3.35453e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58969e+04 -2.38382e+03 -2.58430e+05 5.94106e+02 -1.44057e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57470e+04 -8.83097e+04 1.44498e+06 2.98390e+02 -3.09333e+02 Constr. rmsd 2.97532e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40297999 vol min/aver 0.301! load imb.: force 8.6% pme mesh/force 1.104 Step Time 40298000 80596.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40791e+03 2.40635e+04 1.78684e+04 2.13942e+02 3.42459e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58833e+04 -2.29959e+03 -2.58740e+05 6.15259e+02 -1.44562e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61847e+04 -8.83778e+04 1.44501e+06 3.00733e+02 -1.96775e+02 Constr. rmsd 3.00456e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40298999 vol min/aver 0.298! load imb.: force 9.0% pme mesh/force 1.104 Step Time 40299000 80598.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42809e+03 2.46563e+04 1.78785e+04 1.45412e+02 3.36730e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55817e+04 -2.22748e+03 -2.58734e+05 6.22191e+02 -1.44282e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50968e+04 -8.91853e+04 1.44524e+06 2.94910e+02 -2.53433e+02 Constr. rmsd 2.97887e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40299999 vol min/aver 0.285! load imb.: force 8.4% pme mesh/force 1.143 Step Time 40300000 80600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43399e+03 2.44587e+04 1.78779e+04 1.71686e+02 3.44369e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57649e+04 -2.25123e+03 -2.58030e+05 6.00501e+02 -1.43530e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54972e+04 -8.80330e+04 1.44517e+06 2.97053e+02 3.90582e+01 Constr. rmsd 3.05871e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40300999 vol min/aver 0.294! load imb.: force 11.7% pme mesh/force 1.085 Step Time 40301000 80602.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42187e+03 2.44291e+04 1.78512e+04 1.72918e+02 3.51139e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61154e+04 -2.03991e+03 -2.58774e+05 6.47651e+02 -1.43664e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59375e+04 -8.77270e+04 1.44529e+06 2.99410e+02 -6.08558e+01 Constr. rmsd 3.15732e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40301999 vol min/aver 0.310! load imb.: force 8.8% pme mesh/force 1.093 Step Time 40302000 80604.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48895e+03 2.43190e+04 1.80507e+04 1.88342e+02 3.43925e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57896e+04 -2.21366e+03 -2.58456e+05 6.55619e+02 -1.43738e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58876e+04 -8.78503e+04 1.44537e+06 2.99143e+02 -8.53996e+00 Constr. rmsd 3.13065e-06 DD step 40302999 vol min/aver 0.302 load imb.: force 11.3% pme mesh/force 1.108 Step Time 40303000 80606.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43147e+03 2.44902e+04 1.80094e+04 2.05085e+02 3.34503e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57946e+04 -2.90874e+03 -2.58286e+05 6.22921e+02 -1.44296e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50043e+04 -8.92916e+04 1.44540e+06 2.94414e+02 -4.05909e+02 Constr. rmsd 3.03497e-06 DD step 40303999 vol min/aver 0.285 load imb.: force 10.6% pme mesh/force 1.088 Step Time 40304000 80608.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54216e+03 2.39296e+04 1.80739e+04 2.58354e+02 3.54003e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59868e+04 -2.14416e+03 -2.59605e+05 6.65704e+02 -1.44752e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55983e+04 -8.91540e+04 1.44543e+06 2.97594e+02 -3.89040e+02 Constr. rmsd 2.95952e-06 DD step 40304999 vol min/aver 0.286 load imb.: force 8.2% pme mesh/force 1.134 Step Time 40305000 80610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52060e+03 2.41519e+04 1.79383e+04 1.88603e+02 3.46856e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58332e+04 -2.28680e+03 -2.58860e+05 6.19410e+02 -1.44426e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44639e+04 -8.99624e+04 1.44556e+06 2.91522e+02 -1.05007e+02 Constr. rmsd 2.94476e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40305999 vol min/aver 0.281! load imb.: force 9.3% pme mesh/force 1.093 Step Time 40306000 80612.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49391e+03 2.37786e+04 1.80178e+04 2.08314e+02 3.44462e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59454e+04 -2.77498e+03 -2.58450e+05 6.22866e+02 -1.44714e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56546e+04 -8.90589e+04 1.44560e+06 2.97896e+02 6.66427e-01 Constr. rmsd 3.01012e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40306999 vol min/aver 0.320! load imb.: force 13.8% pme mesh/force 1.116 Step Time 40307000 80614.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.75500e+03 2.45724e+04 1.81418e+04 1.63429e+02 3.42355e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56644e+04 -2.50981e+03 -2.58287e+05 6.18051e+02 -1.43458e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54401e+04 -8.80179e+04 1.44571e+06 2.96747e+02 2.49273e+00 Constr. rmsd 2.99947e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40307999 vol min/aver 0.304! load imb.: force 9.2% pme mesh/force 1.135 Step Time 40308000 80616.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63298e+03 2.46685e+04 1.80660e+04 1.49553e+02 3.58160e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57199e+04 -2.69272e+03 -2.57922e+05 6.47358e+02 -1.43149e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60505e+04 -8.70983e+04 1.44577e+06 3.00015e+02 1.82223e+02 Constr. rmsd 3.07627e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40308999 vol min/aver 0.294! load imb.: force 9.8% pme mesh/force 1.109 Step Time 40309000 80618.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62543e+03 2.41916e+04 1.79365e+04 1.93944e+02 3.51448e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57675e+04 -3.05336e+03 -2.57112e+05 6.65482e+02 -1.43270e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56567e+04 -8.76134e+04 1.44580e+06 2.97907e+02 -2.00167e+02 Constr. rmsd 3.16061e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 40309999 vol min/aver 0.284! load imb.: force 12.9% pme mesh/force 1.067 Step Time 40310000 80620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33863e+03 2.45228e+04 1.79964e+04 1.73490e+02 3.49495e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60363e+04 -2.25052e+03 -2.58597e+05 6.22496e+02 -1.43663e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59090e+04 -8.77538e+04 1.44579e+06 2.99257e+02 4.06124e+02 Constr. rmsd 3.06175e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40310999 vol min/aver 0.292! load imb.: force 9.9% pme mesh/force 1.079 Step Time 40311000 80622.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53939e+03 2.42991e+04 1.79580e+04 1.80105e+02 3.43395e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55777e+04 -1.79699e+03 -2.59471e+05 6.14964e+02 -1.44664e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53844e+04 -8.92801e+04 1.44588e+06 2.96449e+02 3.42175e+02 Constr. rmsd 2.97800e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40311999 vol min/aver 0.302! load imb.: force 7.5% pme mesh/force 1.083 Step Time 40312000 80624.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62821e+03 2.42577e+04 1.80411e+04 1.97114e+02 3.35897e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58006e+04 -2.65772e+03 -2.59587e+05 6.29770e+02 -1.45332e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51862e+04 -9.01453e+04 1.44599e+06 2.95388e+02 -4.17789e+02 Constr. rmsd 3.01032e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40312999 vol min/aver 0.312! load imb.: force 10.1% pme mesh/force 1.118 Step Time 40313000 80626.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30844e+03 2.39089e+04 1.78199e+04 2.22501e+02 3.39285e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58523e+04 -2.35178e+03 -2.58974e+05 6.17517e+02 -1.45203e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56231e+04 -8.95803e+04 1.44588e+06 2.97727e+02 -1.88330e+02 Constr. rmsd 2.93543e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40313999 vol min/aver 0.320! load imb.: force 10.1% pme mesh/force 1.092 Step Time 40314000 80628.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46302e+03 2.42906e+04 1.78475e+04 2.07147e+02 3.46454e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58402e+04 -2.62887e+03 -2.59460e+05 6.16730e+02 -1.45359e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44679e+04 -9.08913e+04 1.44600e+06 2.91543e+02 1.42387e+02 Constr. rmsd 2.88853e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40314999 vol min/aver 0.332! load imb.: force 9.9% pme mesh/force 1.094 Step Time 40315000 80630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57374e+03 2.47034e+04 1.78938e+04 2.05499e+02 3.39683e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58211e+04 -2.57960e+03 -2.59104e+05 6.72517e+02 -1.44417e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51602e+04 -8.92568e+04 1.44604e+06 2.95249e+02 -4.10503e+02 Constr. rmsd 3.04152e-06 DD step 40315999 vol min/aver 0.323 load imb.: force 11.2% pme mesh/force 1.051 Step Time 40316000 80632.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54483e+03 2.43155e+04 1.78906e+04 1.85960e+02 3.54374e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59416e+04 -2.92081e+03 -2.58903e+05 6.24406e+02 -1.44777e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51733e+04 -8.96039e+04 1.44616e+06 2.95319e+02 5.95552e+00 Constr. rmsd 2.88163e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40316999 vol min/aver 0.319! load imb.: force 13.0% pme mesh/force 1.038 Step Time 40317000 80634.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37930e+03 2.46377e+04 1.79788e+04 1.96860e+02 3.48849e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59044e+04 -2.65267e+03 -2.58900e+05 6.41392e+02 -1.44326e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52486e+04 -8.90776e+04 1.44634e+06 2.95722e+02 5.92983e+02 Constr. rmsd 3.02018e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40317999 vol min/aver 0.313! load imb.: force 11.6% pme mesh/force 1.081 Step Time 40318000 80636.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30701e+03 2.43200e+04 1.80380e+04 1.74220e+02 3.49116e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60462e+04 -2.50176e+03 -2.59372e+05 6.20810e+02 -1.44876e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49907e+04 -8.98852e+04 1.44638e+06 2.94342e+02 5.62396e+02 Constr. rmsd 3.03064e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40318999 vol min/aver 0.302! load imb.: force 9.0% pme mesh/force 1.095 Step Time 40319000 80638.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46512e+03 2.42178e+04 1.79041e+04 1.46225e+02 3.45308e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60426e+04 -1.94278e+03 -2.60090e+05 6.42874e+02 -1.45161e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50288e+04 -9.01326e+04 1.44620e+06 2.94546e+02 -3.09728e+01 Constr. rmsd 2.89018e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40319999 vol min/aver 0.301! load imb.: force 8.7% pme mesh/force 1.111 Step Time 40320000 80640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52944e+03 2.39935e+04 1.80786e+04 1.97554e+02 3.49736e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59975e+04 -2.84064e+03 -2.58732e+05 6.36842e+02 -1.44641e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53850e+04 -8.92565e+04 1.44629e+06 2.96452e+02 1.88904e+01 Constr. rmsd 2.98228e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40320999 vol min/aver 0.297! load imb.: force 12.4% pme mesh/force 1.102 Step Time 40321000 80642.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42434e+03 2.43104e+04 1.81537e+04 1.67129e+02 3.43029e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60136e+04 -2.23211e+03 -2.59625e+05 5.90304e+02 -1.44767e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53878e+04 -8.93791e+04 1.44623e+06 2.96467e+02 8.11435e+01 Constr. rmsd 2.96405e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40321999 vol min/aver 0.275! load imb.: force 14.1% pme mesh/force 1.084 Step Time 40322000 80644.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45594e+03 2.45928e+04 1.80570e+04 2.03017e+02 3.38554e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59524e+04 -2.40535e+03 -2.58947e+05 6.02604e+02 -1.44103e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49606e+04 -8.91426e+04 1.44635e+06 2.94181e+02 8.29924e+00 Constr. rmsd 2.94513e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40322999 vol min/aver 0.286! load imb.: force 9.1% pme mesh/force 1.097 Step Time 40323000 80646.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57537e+03 2.42293e+04 1.79763e+04 1.97799e+02 3.40352e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60456e+04 -2.63514e+03 -2.58881e+05 6.23349e+02 -1.44465e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55050e+04 -8.89598e+04 1.44632e+06 2.97095e+02 -2.63077e+02 Constr. rmsd 2.91931e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40323999 vol min/aver 0.300! load imb.: force 9.8% pme mesh/force 1.088 Step Time 40324000 80648.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48111e+03 2.46104e+04 1.80731e+04 1.86049e+02 3.38190e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59118e+04 -2.26521e+03 -2.59145e+05 6.03745e+02 -1.44162e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52185e+04 -8.89432e+04 1.44633e+06 2.95561e+02 -2.02456e+01 Constr. rmsd 2.96215e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40324999 vol min/aver 0.290! load imb.: force 9.9% pme mesh/force 1.087 Step Time 40325000 80650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46741e+03 2.44789e+04 1.80978e+04 1.38798e+02 3.61751e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60060e+04 -1.53897e+03 -2.59663e+05 6.30489e+02 -1.43765e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48307e+04 -8.89343e+04 1.44639e+06 2.93485e+02 1.54695e+02 Constr. rmsd 2.98333e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40325999 vol min/aver 0.291! load imb.: force 10.5% pme mesh/force 1.065 Step Time 40326000 80652.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55098e+03 2.43350e+04 1.80823e+04 2.18240e+02 3.53299e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61623e+04 -2.19891e+03 -2.59366e+05 5.92134e+02 -1.44091e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47821e+04 -8.93093e+04 1.44634e+06 2.93225e+02 3.73368e+02 Constr. rmsd 3.01684e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40326999 vol min/aver 0.310! load imb.: force 11.4% pme mesh/force 1.092 Step Time 40327000 80654.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66096e+03 2.37668e+04 1.80535e+04 2.29124e+02 3.33455e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60599e+04 -2.56513e+03 -2.59226e+05 5.64179e+02 -1.45122e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55759e+04 -8.95457e+04 1.44638e+06 2.97474e+02 -5.75252e+02 Constr. rmsd 2.98436e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40327999 vol min/aver 0.318! load imb.: force 12.2% pme mesh/force 1.075 Step Time 40328000 80656.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43855e+03 2.43348e+04 1.81277e+04 1.89629e+02 3.49589e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60647e+04 -2.13364e+03 -2.59434e+05 6.43675e+02 -1.44273e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53493e+04 -8.89235e+04 1.44651e+06 2.96262e+02 1.13863e+02 Constr. rmsd 2.96037e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40328999 vol min/aver 0.322! load imb.: force 9.4% pme mesh/force 1.054 Step Time 40329000 80658.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57100e+03 2.43208e+04 1.80250e+04 2.15145e+02 3.41939e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58835e+04 -2.71639e+03 -2.58915e+05 6.29551e+02 -1.44567e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56848e+04 -8.88821e+04 1.44664e+06 2.98057e+02 -5.26186e+02 Constr. rmsd 2.97281e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40329999 vol min/aver 0.333! load imb.: force 11.7% pme mesh/force 1.083 Step Time 40330000 80660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40826e+03 2.45436e+04 1.79125e+04 2.06201e+02 3.41352e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60429e+04 -2.17297e+03 -2.59567e+05 6.70665e+02 -1.44542e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54420e+04 -8.91000e+04 1.44666e+06 2.96758e+02 -3.35944e+02 Constr. rmsd 3.02218e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40330999 vol min/aver 0.356! load imb.: force 10.6% pme mesh/force 1.085 Step Time 40331000 80662.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56675e+03 2.45111e+04 1.78317e+04 1.78636e+02 3.33260e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60393e+04 -2.52646e+03 -2.59256e+05 6.11040e+02 -1.44711e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50971e+04 -8.96139e+04 1.44664e+06 2.94911e+02 -3.32013e+01 Constr. rmsd 2.91317e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40331999 vol min/aver 0.349! load imb.: force 8.5% pme mesh/force 1.086 Step Time 40332000 80664.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51152e+03 2.41520e+04 1.80703e+04 1.74667e+02 3.41138e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60021e+04 -1.81343e+03 -2.59744e+05 6.05410e+02 -1.44630e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52656e+04 -8.93643e+04 1.44658e+06 2.95813e+02 1.33787e+02 Constr. rmsd 2.90098e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40332999 vol min/aver 0.355! load imb.: force 8.6% pme mesh/force 1.074 Step Time 40333000 80666.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53743e+03 2.42795e+04 1.79695e+04 1.62271e+02 3.36884e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60892e+04 -2.23093e+03 -2.59358e+05 6.23368e+02 -1.44558e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51594e+04 -8.93990e+04 1.44658e+06 2.95245e+02 -1.76063e+02 Constr. rmsd 3.04819e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40333999 vol min/aver 0.361! load imb.: force 10.3% pme mesh/force 1.090 Step Time 40334000 80668.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58283e+03 2.46210e+04 1.80230e+04 1.75872e+02 3.37825e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57650e+04 -1.81771e+03 -2.59173e+05 6.39440e+02 -1.43805e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50312e+04 -8.87738e+04 1.44670e+06 2.94559e+02 2.97703e+02 Constr. rmsd 2.92884e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40334999 vol min/aver 0.364! load imb.: force 9.4% pme mesh/force 1.054 Step Time 40335000 80670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64125e+03 2.41794e+04 1.79105e+04 1.72535e+02 3.38994e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60201e+04 -2.40294e+03 -2.58938e+05 6.11503e+02 -1.44416e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57617e+04 -8.86538e+04 1.44662e+06 2.98469e+02 7.57974e+01 Constr. rmsd 3.00606e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40335999 vol min/aver 0.365! load imb.: force 10.8% pme mesh/force 1.109 Step Time 40336000 80672.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53931e+03 2.48462e+04 1.79390e+04 1.63547e+02 3.44205e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58560e+04 -2.91682e+03 -2.58172e+05 6.26247e+02 -1.43677e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53085e+04 -8.83685e+04 1.44676e+06 2.96043e+02 -3.58224e+02 Constr. rmsd 2.94716e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40336999 vol min/aver 0.350! load imb.: force 11.7% pme mesh/force 1.065 Step Time 40337000 80674.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61554e+03 2.46363e+04 1.80653e+04 1.73936e+02 3.39062e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57104e+04 -2.73219e+03 -2.58333e+05 6.48806e+02 -1.43824e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52852e+04 -8.85393e+04 1.44679e+06 2.95918e+02 -1.74227e+02 Constr. rmsd 2.95482e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40337999 vol min/aver 0.363! load imb.: force 14.6% pme mesh/force 1.064 Step Time 40338000 80676.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63345e+03 2.44289e+04 1.79143e+04 1.62417e+02 3.43591e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60293e+04 -2.19365e+03 -2.58807e+05 6.02948e+02 -1.43793e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52611e+04 -8.85319e+04 1.44689e+06 2.95789e+02 3.93345e+02 Constr. rmsd 3.10887e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40338999 vol min/aver 0.345! load imb.: force 12.1% pme mesh/force 1.065 Step Time 40339000 80678.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67842e+03 2.42444e+04 1.78061e+04 2.10671e+02 3.41519e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56998e+04 -2.24209e+03 -2.58895e+05 6.14808e+02 -1.44468e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51336e+04 -8.93340e+04 1.44679e+06 2.95107e+02 4.07062e+01 Constr. rmsd 3.02458e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40339999 vol min/aver 0.365! load imb.: force 11.3% pme mesh/force 1.087 Step Time 40340000 80680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48869e+03 2.42656e+04 1.77506e+04 1.91420e+02 3.49210e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60558e+04 -2.38927e+03 -2.58679e+05 6.41279e+02 -1.44182e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55866e+04 -8.85958e+04 1.44685e+06 2.97531e+02 -2.21685e+02 Constr. rmsd 3.04199e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40340999 vol min/aver 0.346! load imb.: force 10.7% pme mesh/force 1.067 Step Time 40341000 80682.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60949e+03 2.40115e+04 1.76994e+04 2.11383e+02 3.29501e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59012e+04 -2.00905e+03 -2.58972e+05 6.28798e+02 -1.44624e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64496e+04 -8.81748e+04 1.44697e+06 3.02151e+02 3.68285e+01 Constr. rmsd 3.18995e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40341999 vol min/aver 0.376! load imb.: force 10.8% pme mesh/force 1.104 Step Time 40342000 80684.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57730e+03 2.47835e+04 1.78260e+04 1.59888e+02 3.34805e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60012e+04 -2.95767e+03 -2.57891e+05 6.26600e+02 -1.43526e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63444e+04 -8.71812e+04 1.44703e+06 3.01588e+02 1.07369e+02 Constr. rmsd 3.08174e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40342999 vol min/aver 0.367! load imb.: force 9.2% pme mesh/force 1.085 Step Time 40343000 80686.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48175e+03 2.44857e+04 1.79608e+04 1.65989e+02 3.35603e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57213e+04 -2.91408e+03 -2.57563e+05 6.30487e+02 -1.43675e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42820e+04 -8.93932e+04 1.44706e+06 2.90549e+02 3.90024e+01 Constr. rmsd 3.07149e-06 DD step 40343999 vol min/aver 0.329 load imb.: force 10.8% pme mesh/force 1.080 Step Time 40344000 80688.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64876e+03 2.41834e+04 1.79356e+04 1.80796e+02 3.46852e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58853e+04 -2.28506e+03 -2.59037e+05 6.17890e+02 -1.44402e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56811e+04 -8.87205e+04 1.44713e+06 2.98037e+02 1.02433e+02 Constr. rmsd 2.94297e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40344999 vol min/aver 0.356! load imb.: force 9.7% pme mesh/force 1.054 Step Time 40345000 80690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55236e+03 2.44098e+04 1.79585e+04 1.82766e+02 3.33861e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58977e+04 -1.92363e+03 -2.58974e+05 6.20455e+02 -1.43937e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47530e+04 -8.91845e+04 1.44706e+06 2.93069e+02 -3.45961e+02 Constr. rmsd 2.89582e-06 DD step 40345999 vol min/aver 0.356 load imb.: force 9.9% pme mesh/force 1.066 Step Time 40346000 80692.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63855e+03 2.43957e+04 1.79450e+04 2.04131e+02 3.38564e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59768e+04 -2.60787e+03 -2.58830e+05 6.18223e+02 -1.44274e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51949e+04 -8.90788e+04 1.44706e+06 2.95435e+02 -4.30629e+02 Constr. rmsd 2.99435e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40346999 vol min/aver 0.358! load imb.: force 13.2% pme mesh/force 1.058 Step Time 40347000 80694.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47562e+03 2.43171e+04 1.79761e+04 1.75527e+02 3.43888e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60162e+04 -1.88354e+03 -2.59072e+05 6.02913e+02 -1.43953e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50275e+04 -8.89256e+04 1.44708e+06 2.94539e+02 -4.70709e+01 Constr. rmsd 2.97066e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40347999 vol min/aver 0.361! load imb.: force 11.3% pme mesh/force 1.066 Step Time 40348000 80696.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43064e+03 2.39323e+04 1.79287e+04 1.59836e+02 3.42198e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59148e+04 -2.56862e+03 -2.58835e+05 6.47838e+02 -1.44967e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54283e+04 -8.95389e+04 1.44700e+06 2.96684e+02 1.68338e+02 Constr. rmsd 2.96782e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40348999 vol min/aver 0.369! load imb.: force 12.0% pme mesh/force 1.076 Step Time 40349000 80698.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59040e+03 2.42711e+04 1.79492e+04 1.70055e+02 3.39848e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60482e+04 -2.15843e+03 -2.59454e+05 6.55669e+02 -1.44529e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55035e+04 -8.90255e+04 1.44709e+06 2.97086e+02 -8.24211e+01 Constr. rmsd 3.12406e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40349999 vol min/aver 0.352! load imb.: force 11.9% pme mesh/force 1.083 Step Time 40350000 80700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32359e+03 2.41027e+04 1.80669e+04 1.98026e+02 3.43692e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60464e+04 -2.20524e+03 -2.58867e+05 5.91989e+02 -1.44306e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52456e+04 -8.90601e+04 1.44720e+06 2.95706e+02 2.65115e+02 Constr. rmsd 2.98617e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40350999 vol min/aver 0.355! load imb.: force 10.2% pme mesh/force 1.103 Step Time 40351000 80702.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48943e+03 2.42921e+04 1.79608e+04 1.63258e+02 3.38086e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60812e+04 -2.03625e+03 -2.59038e+05 6.13639e+02 -1.44093e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49508e+04 -8.91424e+04 1.44731e+06 2.94128e+02 -4.06892e+02 Constr. rmsd 2.91749e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40351999 vol min/aver 0.357! load imb.: force 9.9% pme mesh/force 1.079 Step Time 40352000 80704.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52905e+03 2.39654e+04 1.78038e+04 1.67011e+02 3.25290e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60670e+04 -1.85099e+03 -2.59593e+05 6.28507e+02 -1.45031e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55167e+04 -8.95141e+04 1.44739e+06 2.97157e+02 2.66551e+01 Constr. rmsd 2.94204e-06 DD step 40352999 vol min/aver 0.353 load imb.: force 11.1% pme mesh/force 1.065 Step Time 40353000 80706.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46748e+03 2.43138e+04 1.81684e+04 2.19610e+02 3.50924e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59097e+04 -2.45973e+03 -2.59220e+05 6.18143e+02 -1.44474e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60337e+04 -8.84398e+04 1.44757e+06 2.99925e+02 9.49876e+01 Constr. rmsd 3.02695e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 40353999 vol min/aver 0.351! load imb.: force 12.4% pme mesh/force 1.029 Step Time 40354000 80708.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42464e+03 2.45906e+04 1.81191e+04 1.81767e+02 3.59200e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61636e+04 -2.11580e+03 -2.59101e+05 6.44942e+02 -1.43500e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56247e+04 -8.78753e+04 1.44752e+06 2.97735e+02 4.27591e+02 Constr. rmsd 3.04940e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40354999 vol min/aver 0.371! load imb.: force 13.5% pme mesh/force 1.080 Step Time 40355000 80710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49117e+03 2.43486e+04 1.81205e+04 1.66050e+02 3.44365e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60823e+04 -2.38780e+03 -2.58947e+05 6.42957e+02 -1.44039e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46047e+04 -8.94345e+04 1.44750e+06 2.92276e+02 1.14426e+02 Constr. rmsd 3.03116e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40355999 vol min/aver 0.351! load imb.: force 13.2% pme mesh/force 1.052 Step Time 40356000 80712.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52706e+03 2.45575e+04 1.79962e+04 1.77631e+02 3.32109e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59393e+04 -2.76899e+03 -2.58903e+05 6.28027e+02 -1.44525e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55017e+04 -8.90232e+04 1.44738e+06 2.97077e+02 -1.55972e+02 Constr. rmsd 2.98198e-06 DD step 40356999 vol min/aver 0.333 load imb.: force 15.0% pme mesh/force 1.011 Step Time 40357000 80714.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65170e+03 2.47597e+04 1.81192e+04 2.01799e+02 3.48888e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58235e+04 -2.50730e+03 -2.58261e+05 6.45127e+02 -1.43078e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62426e+04 -8.68354e+04 1.44744e+06 3.01043e+02 2.30432e+01 Constr. rmsd 3.07694e-06 DD step 40357999 vol min/aver 0.376 load imb.: force 10.1% pme mesh/force 1.104 Step Time 40358000 80716.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53598e+03 2.42079e+04 1.79978e+04 1.61862e+02 3.55360e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62178e+04 -2.18300e+03 -2.58622e+05 6.46915e+02 -1.43483e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53659e+04 -8.81175e+04 1.44744e+06 2.96350e+02 -2.61957e+01 Constr. rmsd 2.98568e-06 DD step 40358999 vol min/aver 0.362 load imb.: force 11.8% pme mesh/force 1.070 Step Time 40359000 80718.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53818e+03 2.47860e+04 1.80878e+04 1.84404e+02 3.40741e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60466e+04 -2.33027e+03 -2.58781e+05 6.24655e+02 -1.43436e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54618e+04 -8.79742e+04 1.44735e+06 2.96863e+02 2.69195e+02 Constr. rmsd 3.14011e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40359999 vol min/aver 0.352! load imb.: force 10.2% pme mesh/force 1.069 Step Time 40360000 80720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58420e+03 2.40457e+04 1.80830e+04 2.10958e+02 3.49496e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61400e+04 -1.80556e+03 -2.59037e+05 6.44260e+02 -1.43640e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55122e+04 -8.81276e+04 1.44735e+06 2.97133e+02 -2.88293e+00 Constr. rmsd 3.09546e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40360999 vol min/aver 0.357! load imb.: force 11.3% pme mesh/force 1.090 Step Time 40361000 80722.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69460e+03 2.46849e+04 1.80759e+04 2.01732e+02 3.39314e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58462e+04 -2.24501e+03 -2.58191e+05 6.57937e+02 -1.42882e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58744e+04 -8.70076e+04 1.44741e+06 2.99072e+02 -3.18237e+02 Constr. rmsd 3.05230e-06 DD step 40361999 vol min/aver 0.335 load imb.: force 8.4% pme mesh/force 1.082 Step Time 40362000 80724.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53055e+03 2.44481e+04 1.80987e+04 2.03204e+02 3.38732e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60172e+04 -2.54627e+03 -2.58005e+05 6.73575e+02 -1.43192e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60949e+04 -8.70975e+04 1.44749e+06 3.00252e+02 -3.85517e+02 Constr. rmsd 3.22314e-06 DD step 40362999 vol min/aver 0.337 load imb.: force 11.5% pme mesh/force 1.115 Step Time 40363000 80726.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58396e+03 2.48881e+04 1.81428e+04 1.61011e+02 3.32608e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60113e+04 -2.31601e+03 -2.58642e+05 6.17435e+02 -1.43228e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53156e+04 -8.79123e+04 1.44767e+06 2.96081e+02 -1.27044e+02 Constr. rmsd 3.01752e-06 DD step 40363999 vol min/aver 0.347 load imb.: force 10.7% pme mesh/force 1.068 Step Time 40364000 80728.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46901e+03 2.42817e+04 1.81582e+04 2.16231e+02 3.51546e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59582e+04 -1.93139e+03 -2.58792e+05 6.35694e+02 -1.43489e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58163e+04 -8.76723e+04 1.44775e+06 2.98761e+02 2.97408e+02 Constr. rmsd 3.04323e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40364999 vol min/aver 0.369! load imb.: force 8.9% pme mesh/force 1.114 Step Time 40365000 80730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.78714e+03 2.47440e+04 1.79714e+04 1.92056e+02 3.37886e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57577e+04 -2.46352e+03 -2.58109e+05 6.33166e+02 -1.43108e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54351e+04 -8.76727e+04 1.44792e+06 2.96721e+02 -6.42896e+01 Constr. rmsd 3.04694e-06 DD step 40365999 vol min/aver 0.371 load imb.: force 10.3% pme mesh/force 1.059 Step Time 40366000 80732.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48189e+03 2.44226e+04 1.80798e+04 2.31619e+02 3.39995e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59929e+04 -3.08038e+03 -2.57151e+05 6.40057e+02 -1.42982e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52695e+04 -8.77127e+04 1.44795e+06 2.95834e+02 -4.30862e+02 Constr. rmsd 3.13936e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40366999 vol min/aver 0.349! load imb.: force 9.9% pme mesh/force 1.063 Step Time 40367000 80734.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48783e+03 2.43609e+04 1.79950e+04 1.94779e+02 3.41611e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61692e+04 -2.18439e+03 -2.59013e+05 6.25693e+02 -1.43948e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52730e+04 -8.86752e+04 1.44806e+06 2.95853e+02 2.95660e+02 Constr. rmsd 3.03018e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40367999 vol min/aver 0.364! load imb.: force 8.9% pme mesh/force 1.083 Step Time 40368000 80736.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38292e+03 2.44977e+04 1.79712e+04 1.85914e+02 3.33914e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61813e+04 -2.51542e+03 -2.59102e+05 5.87772e+02 -1.44472e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54589e+04 -8.90131e+04 1.44802e+06 2.96848e+02 -5.51263e+02 Constr. rmsd 3.12086e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40368999 vol min/aver 0.357! load imb.: force 9.5% pme mesh/force 1.076 Step Time 40369000 80738.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65430e+03 2.47539e+04 1.77989e+04 1.64884e+02 3.44645e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57570e+04 -2.16880e+03 -2.59249e+05 6.39277e+02 -1.44203e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50666e+04 -8.91364e+04 1.44819e+06 2.94748e+02 4.10648e+01 Constr. rmsd 2.82939e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40369999 vol min/aver 0.351! load imb.: force 10.0% pme mesh/force 1.061 Step Time 40370000 80740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50404e+03 2.42388e+04 1.79564e+04 1.65648e+02 3.56035e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64711e+04 -2.59379e+03 -2.58843e+05 6.24970e+02 -1.43915e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59549e+04 -8.79601e+04 1.44816e+06 2.99503e+02 -9.21970e+01 Constr. rmsd 2.99240e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40370999 vol min/aver 0.346! load imb.: force 12.3% pme mesh/force 1.120 Step Time 40371000 80742.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51861e+03 2.47420e+04 1.79642e+04 2.13162e+02 3.45016e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60972e+04 -1.63755e+03 -2.60211e+05 6.26434e+02 -1.44236e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51847e+04 -8.90518e+04 1.44815e+06 2.95380e+02 1.77809e+02 Constr. rmsd 2.82407e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40371999 vol min/aver 0.349! load imb.: force 11.4% pme mesh/force 1.043 Step Time 40372000 80744.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38750e+03 2.42778e+04 1.80067e+04 1.86439e+02 3.52642e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60693e+04 -2.35041e+03 -2.59023e+05 6.56256e+02 -1.44263e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50162e+04 -8.92469e+04 1.44819e+06 2.94478e+02 3.95209e+02 Constr. rmsd 3.04212e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40372999 vol min/aver 0.332! load imb.: force 14.0% pme mesh/force 1.092 Step Time 40373000 80746.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37753e+03 2.46687e+04 1.79978e+04 1.73122e+02 3.27046e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59831e+04 -2.71492e+03 -2.58555e+05 6.53012e+02 -1.44146e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53205e+04 -8.88253e+04 1.44827e+06 2.96107e+02 -1.04479e+03 Constr. rmsd 3.04336e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40373999 vol min/aver 0.341! load imb.: force 10.7% pme mesh/force 1.096 Step Time 40374000 80748.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49829e+03 2.42261e+04 1.77737e+04 1.67954e+02 3.51321e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63039e+04 -2.39520e+03 -2.59180e+05 6.24968e+02 -1.44467e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51471e+04 -8.93199e+04 1.44816e+06 2.95179e+02 -5.60860e+01 Constr. rmsd 2.99253e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40374999 vol min/aver 0.310! load imb.: force 9.1% pme mesh/force 1.101 Step Time 40375000 80750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48691e+03 2.42084e+04 1.78485e+04 2.08255e+02 3.34648e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62535e+04 -3.08888e+03 -2.58234e+05 6.66864e+02 -1.44304e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54150e+04 -8.88895e+04 1.44820e+06 2.96613e+02 -3.60263e+02 Constr. rmsd 3.05818e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40375999 vol min/aver 0.318! load imb.: force 12.0% pme mesh/force 1.064 Step Time 40376000 80752.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36518e+03 2.44729e+04 1.80904e+04 1.87757e+02 3.46443e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60215e+04 -2.54708e+03 -2.59192e+05 6.31381e+02 -1.44506e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57166e+04 -8.87890e+04 1.44839e+06 2.98227e+02 1.75189e+02 Constr. rmsd 2.91491e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40376999 vol min/aver 0.342! load imb.: force 9.3% pme mesh/force 1.056 Step Time 40377000 80754.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47280e+03 2.45510e+04 1.79973e+04 2.01375e+02 3.43935e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61689e+04 -3.04461e+03 -2.58470e+05 6.04368e+02 -1.44080e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58246e+04 -8.82552e+04 1.44847e+06 2.98805e+02 -3.94503e+02 Constr. rmsd 3.05307e-06 DD step 40377999 vol min/aver 0.340 load imb.: force 7.2% pme mesh/force 1.089 Step Time 40378000 80756.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47893e+03 2.46258e+04 1.78311e+04 2.12322e+02 3.40599e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64023e+04 -3.30231e+03 -2.58880e+05 6.13139e+02 -1.44613e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58358e+04 -8.87767e+04 1.44851e+06 2.98865e+02 -3.49569e+02 Constr. rmsd 2.95112e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40378999 vol min/aver 0.335! load imb.: force 11.4% pme mesh/force 1.097 Step Time 40379000 80758.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49310e+03 2.44758e+04 1.79163e+04 1.74734e+02 3.46659e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60901e+04 -2.88410e+03 -2.58562e+05 6.60049e+02 -1.44169e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55191e+04 -8.86503e+04 1.44849e+06 2.97170e+02 -1.65352e+02 Constr. rmsd 3.01569e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40379999 vol min/aver 0.347! load imb.: force 9.2% pme mesh/force 1.066 Step Time 40380000 80760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32552e+03 2.49438e+04 1.80810e+04 1.96617e+02 3.47410e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59591e+04 -3.17010e+03 -2.58200e+05 6.30461e+02 -1.43760e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50011e+04 -8.87584e+04 1.44853e+06 2.94397e+02 -3.82420e+01 Constr. rmsd 3.01938e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40380999 vol min/aver 0.323! load imb.: force 23.6% pme mesh/force 0.996 Step Time 40381000 80762.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44569e+03 2.46577e+04 1.77545e+04 2.27146e+02 3.40930e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61509e+04 -2.07577e+03 -2.59329e+05 6.18751e+02 -1.44140e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55927e+04 -8.85477e+04 1.44856e+06 2.97564e+02 -1.87271e+02 Constr. rmsd 2.97497e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40381999 vol min/aver 0.332! load imb.: force 20.6% pme mesh/force 0.994 Step Time 40382000 80764.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.74305e+03 2.43043e+04 1.78010e+04 2.05926e+02 3.45444e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60999e+04 -2.40128e+03 -2.58881e+05 6.01055e+02 -1.44072e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52967e+04 -8.87756e+04 1.44859e+06 2.95980e+02 -5.37310e+01 Constr. rmsd 3.12902e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40382999 vol min/aver 0.354! load imb.: force 14.7% pme mesh/force 1.064 Step Time 40383000 80766.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42813e+03 2.41148e+04 1.80904e+04 1.80047e+02 3.48936e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60448e+04 -2.75022e+03 -2.59295e+05 5.97999e+02 -1.45100e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47041e+04 -9.03958e+04 1.44877e+06 2.92808e+02 -1.57021e+02 Constr. rmsd 3.05312e-06 DD step 40383999 vol min/aver 0.344 load imb.: force 10.2% pme mesh/force 1.035 Step Time 40384000 80768.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35728e+03 2.47440e+04 1.79621e+04 2.21443e+02 3.40051e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59146e+04 -2.89891e+03 -2.58407e+05 6.27078e+02 -1.44079e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49213e+04 -8.91578e+04 1.44883e+06 2.93971e+02 -3.18423e+02 Constr. rmsd 3.01976e-06 DD step 40384999 vol min/aver 0.343 load imb.: force 10.9% pme mesh/force 1.054 Step Time 40385000 80770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37048e+03 2.43878e+04 1.79049e+04 1.66074e+02 3.40062e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60193e+04 -2.54301e+03 -2.58991e+05 5.95727e+02 -1.44689e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54726e+04 -8.92166e+04 1.44885e+06 2.96921e+02 1.45875e+02 Constr. rmsd 2.84627e-06 DD step 40385999 vol min/aver 0.342 load imb.: force 10.5% pme mesh/force 1.045 Step Time 40386000 80772.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65624e+03 2.44055e+04 1.80181e+04 2.06191e+02 3.36500e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58913e+04 -2.33221e+03 -2.58860e+05 6.39065e+02 -1.44011e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55591e+04 -8.84519e+04 1.44866e+06 2.97384e+02 -2.47036e+02 Constr. rmsd 2.92293e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40386999 vol min/aver 0.324! load imb.: force 8.3% pme mesh/force 1.066 Step Time 40387000 80774.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57436e+03 2.45263e+04 1.80003e+04 2.00011e+02 3.47364e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58924e+04 -2.26317e+03 -2.58861e+05 6.25964e+02 -1.43831e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53753e+04 -8.84556e+04 1.44872e+06 2.96400e+02 1.56864e+01 Constr. rmsd 2.94652e-06 DD step 40387999 vol min/aver 0.342 load imb.: force 8.2% pme mesh/force 1.103 Step Time 40388000 80776.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66617e+03 2.44868e+04 1.80849e+04 1.98322e+02 3.48786e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57607e+04 -2.13288e+03 -2.58625e+05 6.23835e+02 -1.43449e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52420e+04 -8.82068e+04 1.44877e+06 2.95687e+02 -2.81478e+02 Constr. rmsd 2.95737e-06 DD step 40388999 vol min/aver 0.344 load imb.: force 9.2% pme mesh/force 1.071 Step Time 40389000 80778.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39552e+03 2.50978e+04 1.81804e+04 2.16855e+02 3.38494e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54827e+04 -2.28384e+03 -2.58725e+05 6.19969e+02 -1.43631e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60815e+04 -8.75493e+04 1.44869e+06 3.00180e+02 -2.08700e+02 Constr. rmsd 3.03213e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 40389999 vol min/aver 0.343! load imb.: force 11.4% pme mesh/force 1.074 Step Time 40390000 80780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56085e+03 2.46461e+04 1.79445e+04 2.29816e+02 3.37096e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58727e+04 -2.25427e+03 -2.58457e+05 6.30229e+02 -1.43456e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50805e+04 -8.83753e+04 1.44875e+06 2.94822e+02 1.27582e+00 Constr. rmsd 3.01817e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40390999 vol min/aver 0.330! load imb.: force 11.3% pme mesh/force 1.082 Step Time 40391000 80782.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64597e+03 2.44322e+04 1.80426e+04 2.32522e+02 3.52224e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59695e+04 -2.26883e+03 -2.58503e+05 6.41875e+02 -1.43285e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50340e+04 -8.82505e+04 1.44875e+06 2.94574e+02 -4.08443e+02 Constr. rmsd 2.89234e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40391999 vol min/aver 0.326! load imb.: force 11.1% pme mesh/force 1.090 Step Time 40392000 80784.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58423e+03 2.44648e+04 1.79818e+04 2.06709e+02 3.41625e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58473e+04 -2.03438e+03 -2.58782e+05 6.05087e+02 -1.43710e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55703e+04 -8.81401e+04 1.44878e+06 2.97444e+02 -1.66615e+02 Constr. rmsd 3.06417e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40392999 vol min/aver 0.347! load imb.: force 11.2% pme mesh/force 1.053 Step Time 40393000 80786.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72457e+03 2.44310e+04 1.80679e+04 1.89715e+02 3.45261e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60920e+04 -2.36309e+03 -2.58995e+05 6.29958e+02 -1.43770e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58970e+04 -8.78732e+04 1.44881e+06 2.99193e+02 -5.34674e+02 Constr. rmsd 3.10592e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40393999 vol min/aver 0.362! load imb.: force 9.8% pme mesh/force 1.111 Step Time 40394000 80788.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40616e+03 2.45397e+04 1.79857e+04 1.73528e+02 3.45626e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60814e+04 -1.94525e+03 -2.59424e+05 6.12290e+02 -1.44114e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53629e+04 -8.87511e+04 1.44894e+06 2.96334e+02 2.83017e+02 Constr. rmsd 3.02561e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40394999 vol min/aver 0.349! load imb.: force 10.4% pme mesh/force 1.072 Step Time 40395000 80790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62392e+03 2.41334e+04 1.79193e+04 1.60363e+02 3.51564e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61169e+04 -2.12163e+03 -2.59772e+05 6.13276e+02 -1.44811e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47572e+04 -9.00540e+04 1.44917e+06 2.93092e+02 1.12467e+02 Constr. rmsd 3.01746e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40395999 vol min/aver 0.361! load imb.: force 9.4% pme mesh/force 1.087 Step Time 40396000 80792.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47305e+03 2.42177e+04 1.77831e+04 2.02623e+02 3.45216e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59874e+04 -2.53104e+03 -2.59221e+05 6.50784e+02 -1.44986e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52289e+04 -8.97567e+04 1.44912e+06 2.95617e+02 -2.64306e+02 Constr. rmsd 2.97276e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40396999 vol min/aver 0.351! load imb.: force 8.9% pme mesh/force 1.123 Step Time 40397000 80794.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26313e+03 2.44304e+04 1.77064e+04 2.02265e+02 3.47077e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59245e+04 -1.65922e+03 -2.59566e+05 6.32520e+02 -1.44595e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60317e+04 -8.85636e+04 1.44923e+06 2.99914e+02 6.37315e+02 Constr. rmsd 3.11338e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40397999 vol min/aver 0.361! load imb.: force 10.0% pme mesh/force 1.094 Step Time 40398000 80796.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56307e+03 2.43063e+04 1.80091e+04 1.93032e+02 3.44303e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59837e+04 -2.29860e+03 -2.58898e+05 6.22713e+02 -1.44076e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57621e+04 -8.83135e+04 1.44928e+06 2.98471e+02 3.65770e+02 Constr. rmsd 2.93148e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40398999 vol min/aver 0.357! load imb.: force 15.2% pme mesh/force 1.098 Step Time 40399000 80798.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60232e+03 2.43832e+04 1.80782e+04 2.20783e+02 3.32587e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63163e+04 -2.42783e+03 -2.59095e+05 5.66732e+02 -1.44030e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50889e+04 -8.89408e+04 1.44938e+06 2.94867e+02 -5.63041e+02 Constr. rmsd 3.15837e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40399999 vol min/aver 0.356! load imb.: force 11.5% pme mesh/force 1.070 Step Time 40400000 80800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59026e+03 2.41021e+04 1.77834e+04 1.81108e+02 3.40638e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63351e+04 -2.52367e+03 -2.58869e+05 6.29153e+02 -1.44365e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54555e+04 -8.89094e+04 1.44932e+06 2.96829e+02 -5.90717e+02 Constr. rmsd 3.14336e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40400999 vol min/aver 0.355! load imb.: force 10.9% pme mesh/force 1.072 Step Time 40401000 80802.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63097e+03 2.43946e+04 1.77195e+04 2.14645e+02 3.40196e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63124e+04 -2.56308e+03 -2.58830e+05 6.29159e+02 -1.44089e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51916e+04 -8.88978e+04 1.44948e+06 2.95417e+02 2.11320e+02 Constr. rmsd 3.02052e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40401999 vol min/aver 0.350! load imb.: force 9.8% pme mesh/force 1.102 Step Time 40402000 80804.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46011e+03 2.43128e+04 1.80138e+04 2.03856e+02 3.55919e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63057e+04 -2.54631e+03 -2.59403e+05 6.44657e+02 -1.44449e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56938e+04 -8.87552e+04 1.44947e+06 2.98105e+02 1.92765e+02 Constr. rmsd 3.09284e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40402999 vol min/aver 0.364! load imb.: force 11.1% pme mesh/force 1.056 Step Time 40403000 80806.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60013e+03 2.41599e+04 1.80331e+04 1.99142e+02 3.40495e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62768e+04 -2.35177e+03 -2.58705e+05 6.41683e+02 -1.43741e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57620e+04 -8.79789e+04 1.44958e+06 2.98470e+02 -2.87402e+02 Constr. rmsd 3.22263e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40403999 vol min/aver 0.341! load imb.: force 12.2% pme mesh/force 1.072 Step Time 40404000 80808.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53225e+03 2.46021e+04 1.79487e+04 2.19351e+02 3.51382e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64088e+04 -2.06878e+03 -2.58755e+05 6.20266e+02 -1.42979e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56176e+04 -8.73611e+04 1.44949e+06 2.97698e+02 1.03437e+02 Constr. rmsd 3.04869e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40404999 vol min/aver 0.363! load imb.: force 10.1% pme mesh/force 1.046 Step Time 40405000 80810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51159e+03 2.43894e+04 1.80330e+04 1.91829e+02 3.52556e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64372e+04 -2.51211e+03 -2.58268e+05 6.36261e+02 -1.43055e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62043e+04 -8.68507e+04 1.44940e+06 3.00838e+02 -3.05442e+02 Constr. rmsd 3.05849e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40405999 vol min/aver 0.378! load imb.: force 10.0% pme mesh/force 1.058 Step Time 40406000 80812.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46825e+03 2.41527e+04 1.81785e+04 1.36446e+02 3.52038e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63415e+04 -2.03445e+03 -2.59044e+05 6.23553e+02 -1.43657e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50319e+04 -8.86253e+04 1.44946e+06 2.94562e+02 4.71166e+02 Constr. rmsd 2.91409e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 40406999 vol min/aver 0.362! load imb.: force 9.5% pme mesh/force 1.086 Step Time 40407000 80814.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35220e+03 2.41616e+04 1.79437e+04 1.61685e+02 3.32551e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62116e+04 -1.99844e+03 -2.59901e+05 6.19187e+02 -1.45124e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54816e+04 -8.96424e+04 1.44951e+06 2.96970e+02 1.93067e+02 Constr. rmsd 3.01367e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40407999 vol min/aver 0.351! load imb.: force 10.3% pme mesh/force 1.060 Step Time 40408000 80816.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40038e+03 2.40388e+04 1.79317e+04 1.75226e+02 3.43875e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61516e+04 -1.89435e+03 -2.59925e+05 6.18311e+02 -1.45065e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49334e+04 -9.01311e+04 1.44960e+06 2.94035e+02 -7.81918e+00 Constr. rmsd 3.05014e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40408999 vol min/aver 0.367! load imb.: force 7.6% pme mesh/force 1.092 Step Time 40409000 80818.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46397e+03 2.38915e+04 1.80806e+04 1.56237e+02 3.48442e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63035e+04 -2.00340e+03 -2.60050e+05 6.04309e+02 -1.45069e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48607e+04 -9.02084e+04 1.44967e+06 2.93646e+02 -5.70777e+01 Constr. rmsd 2.99686e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40409999 vol min/aver 0.363! load imb.: force 10.9% pme mesh/force 1.082 Step Time 40410000 80820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42258e+03 2.41821e+04 1.80726e+04 2.35927e+02 3.41078e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62160e+04 -1.95636e+03 -2.59691e+05 6.19077e+02 -1.44489e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53196e+04 -8.91690e+04 1.44965e+06 2.96102e+02 -9.65859e+01 Constr. rmsd 3.07742e-06 DD step 40410999 vol min/aver 0.359 load imb.: force 12.1% pme mesh/force 1.056 Step Time 40411000 80822.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43840e+03 2.43799e+04 1.78438e+04 1.95205e+02 3.49384e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63477e+04 -2.31332e+03 -2.58417e+05 6.15374e+02 -1.43416e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54581e+04 -8.79580e+04 1.44960e+06 2.96844e+02 1.91656e+02 Constr. rmsd 3.12388e-06 DD step 40411999 vol min/aver 0.351 load imb.: force 12.0% pme mesh/force 1.059 Step Time 40412000 80824.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45601e+03 2.47915e+04 1.80790e+04 1.73232e+02 3.43264e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62685e+04 -2.35937e+03 -2.58844e+05 6.16886e+02 -1.43386e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55274e+04 -8.78582e+04 1.44976e+06 2.97215e+02 1.26034e+02 Constr. rmsd 3.11382e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40412999 vol min/aver 0.352! load imb.: force 10.6% pme mesh/force 1.070 Step Time 40413000 80826.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51214e+03 2.45261e+04 1.78069e+04 1.61173e+02 3.37775e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62642e+04 -2.28033e+03 -2.59300e+05 6.63650e+02 -1.44269e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56427e+04 -8.86260e+04 1.44970e+06 2.97832e+02 -4.08990e+01 Constr. rmsd 2.93111e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40413999 vol min/aver 0.358! load imb.: force 12.9% pme mesh/force 1.086 Step Time 40414000 80828.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55298e+03 2.45839e+04 1.80243e+04 2.16410e+02 3.43553e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62193e+04 -1.84819e+03 -2.59323e+05 6.46812e+02 -1.43492e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56933e+04 -8.77985e+04 1.44970e+06 2.98102e+02 -1.36679e+01 Constr. rmsd 3.07375e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40414999 vol min/aver 0.346! load imb.: force 7.4% pme mesh/force 1.119 Step Time 40415000 80830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30577e+03 2.46570e+04 1.80501e+04 1.82786e+02 3.39926e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61178e+04 -2.34569e+03 -2.57970e+05 6.09749e+02 -1.42993e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59425e+04 -8.70508e+04 1.44964e+06 2.99436e+02 1.52336e+01 Constr. rmsd 3.17660e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40415999 vol min/aver 0.353! load imb.: force 11.3% pme mesh/force 1.082 Step Time 40416000 80832.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50521e+03 2.45484e+04 1.78862e+04 2.18510e+02 3.50937e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60452e+04 -2.15611e+03 -2.58332e+05 5.91379e+02 -1.43184e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58113e+04 -8.73726e+04 1.44972e+06 2.98734e+02 2.41373e+02 Constr. rmsd 2.98652e-06 DD step 40416999 vol min/aver 0.329 load imb.: force 9.8% pme mesh/force 1.100 Step Time 40417000 80834.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43865e+03 2.43361e+04 1.79526e+04 1.82400e+02 3.39233e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63049e+04 -1.95119e+03 -2.58324e+05 6.38251e+02 -1.43030e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64678e+04 -8.65622e+04 1.44967e+06 3.02248e+02 1.37795e+02 Constr. rmsd 3.14729e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40417999 vol min/aver 0.347! load imb.: force 14.4% pme mesh/force 1.088 Step Time 40418000 80836.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50529e+03 2.44243e+04 1.77298e+04 1.74064e+02 3.41078e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64842e+04 -2.22052e+03 -2.59138e+05 6.55524e+02 -1.43974e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49103e+04 -8.90640e+04 1.44974e+06 2.93912e+02 -1.04966e+02 Constr. rmsd 2.90733e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40418999 vol min/aver 0.351! load imb.: force 12.3% pme mesh/force 1.091 Step Time 40419000 80838.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40395e+03 2.44188e+04 1.79235e+04 1.90030e+02 3.44926e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61065e+04 -1.90288e+03 -2.58879e+05 6.17854e+02 -1.43672e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53928e+04 -8.82789e+04 1.44972e+06 2.96494e+02 2.80992e+00 Constr. rmsd 3.01465e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 40419999 vol min/aver 0.375! load imb.: force 12.2% pme mesh/force 1.060 Step Time 40420000 80840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32253e+03 2.43360e+04 1.79030e+04 1.95318e+02 3.50174e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62226e+04 -2.02146e+03 -2.59385e+05 6.48036e+02 -1.44277e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53194e+04 -8.89580e+04 1.44973e+06 2.96101e+02 1.58762e+02 Constr. rmsd 3.11686e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 40420999 vol min/aver 0.354! load imb.: force 9.4% pme mesh/force 1.085 Step Time 40421000 80842.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46033e+03 2.43218e+04 1.78434e+04 2.31493e+02 3.44100e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62090e+04 -2.69239e+03 -2.58094e+05 5.87049e+02 -1.43693e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56892e+04 -8.80036e+04 1.44979e+06 2.98081e+02 -8.49597e+02 Constr. rmsd 3.06197e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 40421999 vol min/aver 0.369! load imb.: force 9.1% pme mesh/force 1.070 Step Time 40422000 80844.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54242e+03 2.41491e+04 1.78223e+04 1.95405e+02 3.38252e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61822e+04 -1.90692e+03 -2.59230e+05 6.16351e+02 -1.44247e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57507e+04 -8.84962e+04 1.44996e+06 2.98410e+02 -1.60593e+02 Constr. rmsd 3.19172e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 40422999 vol min/aver 0.367! load imb.: force 9.6% pme mesh/force 1.082 Step Time 40423000 80846.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43673e+03 2.41778e+04 1.78496e+04 1.77815e+02 3.42546e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61554e+04 -2.82444e+03 -2.58323e+05 6.30077e+02 -1.44294e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53112e+04 -8.89830e+04 1.45011e+06 2.96057e+02 3.18354e+01 Constr. rmsd 3.14652e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 40423999 vol min/aver 0.358! load imb.: force 9.0% pme mesh/force 1.082 Step Time 40424000 80848.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39631e+03 2.41965e+04 1.79755e+04 1.84183e+02 3.51272e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60792e+04 -1.63625e+03 -2.59491e+05 5.99196e+02 -1.44184e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58331e+04 -8.83505e+04 1.45013e+06 2.98851e+02 7.82204e+02 Constr. rmsd 3.22008e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40424999 vol min/aver 0.347! load imb.: force 9.2% pme mesh/force 1.086 Step Time 40425000 80850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39110e+03 2.42497e+04 1.79937e+04 1.96501e+02 3.40451e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60550e+04 -1.89690e+03 -2.59310e+05 5.97841e+02 -1.44318e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56321e+04 -8.86860e+04 1.45014e+06 2.97775e+02 9.60804e+01 Constr. rmsd 3.03133e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40425999 vol min/aver 0.353! load imb.: force 11.8% pme mesh/force 1.088 Step Time 40426000 80852.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47020e+03 2.47125e+04 1.77494e+04 1.63674e+02 3.48211e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60062e+04 -2.68129e+03 -2.58448e+05 6.45454e+02 -1.43900e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54490e+04 -8.84508e+04 1.45026e+06 2.96795e+02 8.26244e+01 Constr. rmsd 3.15732e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 40426999 vol min/aver 0.343! load imb.: force 12.4% pme mesh/force 1.097 Step Time 40427000 80854.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66349e+03 2.44653e+04 1.80181e+04 1.69856e+02 3.48714e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57836e+04 -1.94417e+03 -2.58789e+05 6.55746e+02 -1.43490e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57422e+04 -8.77475e+04 1.45041e+06 2.98364e+02 4.08540e+02 Constr. rmsd 3.06368e-06 DD step 40427999 vol min/aver 0.320 load imb.: force 9.6% pme mesh/force 1.059 Step Time 40428000 80856.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44621e+03 2.40202e+04 1.78777e+04 1.67163e+02 3.48158e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61889e+04 -2.39198e+03 -2.59676e+05 6.04681e+02 -1.45282e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56186e+04 -8.96634e+04 1.45046e+06 2.97703e+02 -1.75898e+02 Constr. rmsd 2.94247e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 40428999 vol min/aver 0.331! load imb.: force 9.0% pme mesh/force 1.066 Step Time 40429000 80858.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57499e+03 2.42937e+04 1.77411e+04 2.14434e+02 3.48911e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58608e+04 -2.73666e+03 -2.58895e+05 5.75113e+02 -1.44882e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50884e+04 -8.97935e+04 1.45050e+06 2.94865e+02 -1.72814e+02 Constr. rmsd 3.02838e-06 DD step 40429999 vol min/aver 0.330 load imb.: force 10.2% pme mesh/force 1.072 Step Time 40430000 80860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43492e+03 2.45122e+04 1.79497e+04 2.04094e+02 3.36187e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61214e+04 -3.23686e+03 -2.58459e+05 6.25967e+02 -1.44486e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53341e+04 -8.91519e+04 1.45055e+06 2.96180e+02 -3.98850e+01 Constr. rmsd 3.07010e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40430999 vol min/aver 0.334! load imb.: force 13.2% pme mesh/force 1.104 Step Time 40431000 80862.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57898e+03 2.41973e+04 1.78377e+04 2.14431e+02 3.36874e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59807e+04 -1.40334e+03 -2.59397e+05 6.14880e+02 -1.44008e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51339e+04 -8.88737e+04 1.45048e+06 2.95108e+02 4.58668e+02 Constr. rmsd 3.09606e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 40431999 vol min/aver 0.318! load imb.: force 9.8% pme mesh/force 1.044 Step Time 40432000 80864.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54994e+03 2.39256e+04 1.79376e+04 1.45688e+02 3.45897e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60688e+04 -1.91458e+03 -2.59811e+05 5.76645e+02 -1.45063e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47505e+04 -9.03123e+04 1.45052e+06 2.93056e+02 1.97574e+02 Constr. rmsd 3.02199e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40432999 vol min/aver 0.335! load imb.: force 10.5% pme mesh/force 1.096 Step Time 40433000 80866.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30531e+03 2.43006e+04 1.79145e+04 1.86858e+02 3.44666e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59334e+04 -2.50209e+03 -2.59401e+05 6.02182e+02 -1.45214e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44916e+04 -9.07220e+04 1.45057e+06 2.91671e+02 3.59699e+02 Constr. rmsd 2.91974e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40433999 vol min/aver 0.342! load imb.: force 13.0% pme mesh/force 1.060 Step Time 40434000 80868.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40769e+03 2.45357e+04 1.81771e+04 1.71861e+02 3.37653e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54878e+04 -3.04150e+03 -2.57780e+05 5.78971e+02 -1.44086e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53709e+04 -8.87146e+04 1.45054e+06 2.96377e+02 -5.32934e+02 Constr. rmsd 2.91841e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40434999 vol min/aver 0.369! load imb.: force 14.6% pme mesh/force 1.132 Step Time 40435000 80870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52919e+03 2.42881e+04 1.80497e+04 2.03960e+02 3.40727e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56891e+04 -2.46872e+03 -2.59188e+05 5.94085e+02 -1.44895e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52268e+04 -8.96684e+04 1.45064e+06 2.95605e+02 1.41530e+02 Constr. rmsd 3.02034e-06 DD step 40435999 vol min/aver 0.352 load imb.: force 13.2% pme mesh/force 1.096 Step Time 40436000 80872.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44956e+03 2.45933e+04 1.79578e+04 1.59524e+02 3.50249e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59101e+04 -1.73479e+03 -2.59483e+05 5.95256e+02 -1.44050e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57999e+04 -8.82498e+04 1.45083e+06 2.98673e+02 5.39160e+02 Constr. rmsd 3.03740e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40436999 vol min/aver 0.337! load imb.: force 9.5% pme mesh/force 1.129 Step Time 40437000 80874.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59361e+03 2.42528e+04 1.77396e+04 2.57388e+02 3.49458e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61644e+04 -2.39634e+03 -2.58456e+05 6.17117e+02 -1.43733e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64171e+04 -8.73162e+04 1.45081e+06 3.01977e+02 1.25490e+02 Constr. rmsd 3.12304e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 40437999 vol min/aver 0.342! load imb.: force 10.5% pme mesh/force 1.070 Step Time 40438000 80876.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45813e+03 2.46977e+04 1.79383e+04 1.81905e+02 3.48646e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59591e+04 -2.16440e+03 -2.58690e+05 6.54340e+02 -1.43478e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58558e+04 -8.76223e+04 1.45091e+06 2.98972e+02 3.52108e+02 Constr. rmsd 3.01184e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40438999 vol min/aver 0.367! load imb.: force 10.8% pme mesh/force 1.116 Step Time 40439000 80878.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39690e+03 2.42700e+04 1.80880e+04 1.71451e+02 3.40455e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60327e+04 -1.82856e+03 -2.59105e+05 6.41219e+02 -1.43929e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57654e+04 -8.81635e+04 1.45091e+06 2.98488e+02 2.94192e+02 Constr. rmsd 3.13289e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40439999 vol min/aver 0.348! load imb.: force 8.8% pme mesh/force 1.090 Step Time 40440000 80880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55274e+03 2.47067e+04 1.80148e+04 2.01079e+02 3.41860e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57402e+04 -1.96100e+03 -2.59175e+05 6.05044e+02 -1.43897e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55217e+04 -8.83750e+04 1.45100e+06 2.97184e+02 3.22200e+02 Constr. rmsd 3.08866e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40440999 vol min/aver 0.356! load imb.: force 8.8% pme mesh/force 1.098 Step Time 40441000 80882.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56026e+03 2.46176e+04 1.81688e+04 1.81884e+02 3.47970e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59061e+04 -3.23397e+03 -2.57173e+05 6.42087e+02 -1.42850e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.68730e+04 -8.59775e+04 1.45099e+06 3.04417e+02 2.82393e+02 Constr. rmsd 3.14888e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40441999 vol min/aver 0.354! load imb.: force 9.9% pme mesh/force 1.095 Step Time 40442000 80884.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57822e+03 2.46700e+04 1.79749e+04 1.86728e+02 3.44269e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60634e+04 -1.90243e+03 -2.58814e+05 6.44190e+02 -1.43157e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.66535e+04 -8.65033e+04 1.45086e+06 3.03242e+02 5.22728e+01 Constr. rmsd 3.04813e-06 DD step 40442999 vol min/aver 0.339 load imb.: force 11.3% pme mesh/force 1.058 Step Time 40443000 80886.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67568e+03 2.47047e+04 1.81166e+04 2.16341e+02 3.45656e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57625e+04 -2.70232e+03 -2.58009e+05 6.58440e+02 -1.43121e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55623e+04 -8.75585e+04 1.45094e+06 2.97401e+02 6.54020e+01 Constr. rmsd 3.09404e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40443999 vol min/aver 0.352! load imb.: force 10.3% pme mesh/force 1.095 Step Time 40444000 80888.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55874e+03 2.47063e+04 1.80542e+04 1.84587e+02 3.50060e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59206e+04 -2.10449e+03 -2.58611e+05 6.63741e+02 -1.43127e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60642e+04 -8.70628e+04 1.45103e+06 3.00088e+02 2.20430e+02 Constr. rmsd 3.18556e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40444999 vol min/aver 0.352! load imb.: force 10.4% pme mesh/force 1.087 Step Time 40445000 80890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62077e+03 2.46290e+04 1.80467e+04 1.92504e+02 3.51028e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61655e+04 -1.92179e+03 -2.59044e+05 6.24280e+02 -1.43177e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54814e+04 -8.76958e+04 1.45110e+06 2.96969e+02 3.27548e+02 Constr. rmsd 2.92537e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40445999 vol min/aver 0.369! load imb.: force 12.6% pme mesh/force 1.121 Step Time 40446000 80892.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49309e+03 2.41064e+04 1.79647e+04 1.95153e+02 3.47111e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61778e+04 -1.75440e+03 -2.59762e+05 6.34746e+02 -1.44474e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56444e+04 -8.88294e+04 1.45088e+06 2.97841e+02 -2.93261e+02 Constr. rmsd 2.92789e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40446999 vol min/aver 0.336! load imb.: force 13.6% pme mesh/force 1.093 Step Time 40447000 80894.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46527e+03 2.41429e+04 1.78436e+04 2.30806e+02 3.48767e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59484e+04 -2.52438e+03 -2.59114e+05 6.33261e+02 -1.44886e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52613e+04 -8.96247e+04 1.45080e+06 2.95790e+02 -1.10268e+02 Constr. rmsd 3.03113e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40447999 vol min/aver 0.359! load imb.: force 10.7% pme mesh/force 1.109 Step Time 40448000 80896.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.79618e+03 2.42939e+04 1.80124e+04 1.78402e+02 3.41193e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60982e+04 -2.23838e+03 -2.59795e+05 6.36793e+02 -1.44606e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56783e+04 -8.89273e+04 1.45092e+06 2.98022e+02 -6.17277e+01 Constr. rmsd 3.05654e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 40448999 vol min/aver 0.342! load imb.: force 9.0% pme mesh/force 1.103 Step Time 40449000 80898.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58973e+03 2.39452e+04 1.81366e+04 2.09641e+02 3.45776e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61012e+04 -1.83219e+03 -2.59097e+05 6.32722e+02 -1.43856e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54855e+04 -8.83709e+04 1.45108e+06 2.96990e+02 -2.81007e+02 Constr. rmsd 3.07088e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 40449999 vol min/aver 0.352! load imb.: force 10.3% pme mesh/force 1.083 Step Time 40450000 80900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55779e+03 2.44896e+04 1.79879e+04 1.81681e+02 3.38544e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60932e+04 -2.68896e+03 -2.58323e+05 5.99018e+02 -1.43717e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54266e+04 -8.82907e+04 1.45115e+06 2.96675e+02 -3.38264e+02 Constr. rmsd 2.98811e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40450999 vol min/aver 0.332! load imb.: force 12.0% pme mesh/force 1.077 Step Time 40451000 80902.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28358e+03 2.47431e+04 1.79707e+04 1.93690e+02 3.46889e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61707e+04 -2.37800e+03 -2.58733e+05 6.18456e+02 -1.43662e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55914e+04 -8.80701e+04 1.45131e+06 2.97557e+02 4.34349e+02 Constr. rmsd 3.14642e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40451999 vol min/aver 0.357! load imb.: force 9.4% pme mesh/force 1.087 Step Time 40452000 80904.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49835e+03 2.48664e+04 1.79140e+04 2.03954e+02 3.41893e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60580e+04 -2.88189e+03 -2.57674e+05 6.17052e+02 -1.42980e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61054e+04 -8.68741e+04 1.45125e+06 3.00309e+02 2.41779e+01 Constr. rmsd 3.02146e-06 DD step 40452999 vol min/aver 0.328 load imb.: force 11.4% pme mesh/force 1.099 Step Time 40453000 80906.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56158e+03 2.43532e+04 1.79761e+04 1.95293e+02 3.34426e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59278e+04 -2.28426e+03 -2.58720e+05 6.01328e+02 -1.44045e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54481e+04 -8.85969e+04 1.45129e+06 2.96790e+02 -2.00126e+02 Constr. rmsd 2.92928e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40453999 vol min/aver 0.352! load imb.: force 10.2% pme mesh/force 1.050 Step Time 40454000 80908.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42730e+03 2.42166e+04 1.80063e+04 2.20044e+02 3.31739e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60515e+04 -2.11938e+03 -2.59613e+05 5.79665e+02 -1.44913e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49600e+04 -8.99532e+04 1.45143e+06 2.94177e+02 9.74169e+01 Constr. rmsd 2.99017e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40454999 vol min/aver 0.362! load imb.: force 12.5% pme mesh/force 1.050 Step Time 40455000 80910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41374e+03 2.41394e+04 1.79393e+04 1.86325e+02 3.40751e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61640e+04 -2.76113e+03 -2.58664e+05 6.23786e+02 -1.44551e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49019e+04 -8.96487e+04 1.45137e+06 2.93867e+02 -6.00270e+02 Constr. rmsd 2.93136e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40455999 vol min/aver 0.352! load imb.: force 9.0% pme mesh/force 1.078 Step Time 40456000 80912.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59029e+03 2.47891e+04 1.77385e+04 2.09476e+02 3.41961e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64017e+04 -2.04292e+03 -2.59052e+05 6.25235e+02 -1.43321e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59015e+04 -8.74191e+04 1.45144e+06 2.99217e+02 2.14631e+02 Constr. rmsd 2.99799e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40456999 vol min/aver 0.355! load imb.: force 12.8% pme mesh/force 1.102 Step Time 40457000 80914.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48982e+03 2.42250e+04 1.80690e+04 1.91624e+02 3.38663e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59015e+04 -2.43923e+03 -2.58795e+05 6.45542e+02 -1.44325e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55091e+04 -8.88162e+04 1.45145e+06 2.97117e+02 3.17261e+02 Constr. rmsd 3.05626e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 40457999 vol min/aver 0.337! load imb.: force 13.4% pme mesh/force 1.085 Step Time 40458000 80916.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51934e+03 2.40127e+04 1.79246e+04 1.91176e+02 3.39012e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61020e+04 -2.23213e+03 -2.58630e+05 6.54343e+02 -1.44068e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51151e+04 -8.89528e+04 1.45141e+06 2.95008e+02 -7.71743e+01 Constr. rmsd 3.06147e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40458999 vol min/aver 0.350! load imb.: force 12.6% pme mesh/force 1.041 Step Time 40459000 80918.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56207e+03 2.42588e+04 1.80080e+04 2.00366e+02 3.37852e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60431e+04 -2.37825e+03 -2.59293e+05 6.12858e+02 -1.44608e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51358e+04 -8.94719e+04 1.45141e+06 2.95118e+02 -4.54506e+02 Constr. rmsd 2.95780e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40459999 vol min/aver 0.359! load imb.: force 13.9% pme mesh/force 1.071 Step Time 40460000 80920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48837e+03 2.45785e+04 1.79524e+04 2.14631e+02 3.43163e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60802e+04 -2.22801e+03 -2.58932e+05 6.07318e+02 -1.43807e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44106e+04 -8.93961e+04 1.45146e+06 2.91237e+02 3.35152e+01 Constr. rmsd 2.84761e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40460999 vol min/aver 0.341! load imb.: force 12.6% pme mesh/force 1.043 Step Time 40461000 80922.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31832e+03 2.45976e+04 1.79217e+04 1.37978e+02 3.45158e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62394e+04 -2.75491e+03 -2.58888e+05 6.34530e+02 -1.44342e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49546e+04 -8.93872e+04 1.45162e+06 2.94149e+02 -2.27387e+02 Constr. rmsd 3.03614e-06 DD step 40461999 vol min/aver 0.351 load imb.: force 12.0% pme mesh/force 1.090 Step Time 40462000 80924.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34307e+03 2.42507e+04 1.80153e+04 1.89478e+02 3.39797e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60338e+04 -2.61690e+03 -2.59374e+05 6.31214e+02 -1.45129e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48434e+04 -9.02860e+04 1.45161e+06 2.93554e+02 -3.58083e+02 Constr. rmsd 2.98014e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40462999 vol min/aver 0.357! load imb.: force 7.9% pme mesh/force 1.097 Step Time 40463000 80926.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55778e+03 2.43438e+04 1.80397e+04 1.63801e+02 3.52578e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61603e+04 -2.35296e+03 -2.58502e+05 6.07054e+02 -1.43457e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49326e+04 -8.85240e+04 1.45158e+06 2.94031e+02 2.87820e+01 Constr. rmsd 3.11013e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40463999 vol min/aver 0.360! load imb.: force 8.1% pme mesh/force 1.114 Step Time 40464000 80928.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70471e+03 2.41851e+04 1.79434e+04 1.57480e+02 3.36190e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59605e+04 -2.34224e+03 -2.59317e+05 6.15244e+02 -1.44731e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46598e+04 -9.00717e+04 1.45169e+06 2.92571e+02 -4.69690e+02 Constr. rmsd 2.86394e-06 DD step 40464999 vol min/aver 0.346 load imb.: force 19.7% pme mesh/force 1.065 Step Time 40465000 80930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58759e+03 2.41720e+04 1.78969e+04 1.97997e+02 3.44233e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60516e+04 -2.90610e+03 -2.58214e+05 6.20915e+02 -1.44151e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49560e+04 -8.91949e+04 1.45175e+06 2.94156e+02 -2.47816e+02 Constr. rmsd 3.05678e-06 DD step 40465999 vol min/aver 0.370 load imb.: force 9.5% pme mesh/force 1.079 Step Time 40466000 80932.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44064e+03 2.42767e+04 1.80070e+04 1.82440e+02 3.45397e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60105e+04 -1.46536e+03 -2.60087e+05 6.34247e+02 -1.44547e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49651e+04 -8.95816e+04 1.45176e+06 2.94205e+02 3.66993e+02 Constr. rmsd 3.02834e-06 DD step 40466999 vol min/aver 0.358 load imb.: force 8.4% pme mesh/force 1.075 Step Time 40467000 80934.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46339e+03 2.44342e+04 1.81690e+04 1.76032e+02 3.37504e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58458e+04 -2.23227e+03 -2.59290e+05 6.07021e+02 -1.44452e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47528e+04 -8.96991e+04 1.45192e+06 2.93068e+02 -3.39642e+02 Constr. rmsd 2.93561e-06 DD step 40467999 vol min/aver 0.345 load imb.: force 8.8% pme mesh/force 1.078 Step Time 40468000 80936.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42172e+03 2.41480e+04 1.79696e+04 2.03655e+02 3.35697e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59621e+04 -2.48471e+03 -2.59006e+05 6.13322e+02 -1.44815e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54552e+04 -8.93603e+04 1.45196e+06 2.96828e+02 -4.16611e+02 Constr. rmsd 2.97808e-06 DD step 40468999 vol min/aver 0.346 load imb.: force 9.6% pme mesh/force 1.082 Step Time 40469000 80938.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49253e+03 2.41631e+04 1.78865e+04 1.83013e+02 3.45781e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59578e+04 -1.96784e+03 -2.59206e+05 6.43586e+02 -1.44389e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46923e+04 -8.96968e+04 1.45191e+06 2.92745e+02 2.03386e+02 Constr. rmsd 2.99109e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40469999 vol min/aver 0.367! load imb.: force 11.1% pme mesh/force 1.125 Step Time 40470000 80940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47857e+03 2.42646e+04 1.80281e+04 1.64456e+02 3.47051e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59107e+04 -2.74425e+03 -2.57501e+05 6.23358e+02 -1.43305e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55616e+04 -8.77435e+04 1.45166e+06 2.97398e+02 -1.46475e+02 Constr. rmsd 2.94707e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40470999 vol min/aver 0.366! load imb.: force 8.4% pme mesh/force 1.071 Step Time 40471000 80942.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60512e+03 2.41980e+04 1.78103e+04 1.89319e+02 3.37291e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59727e+04 -2.51057e+03 -2.58252e+05 6.38638e+02 -1.43975e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61448e+04 -8.78305e+04 1.45176e+06 3.00519e+02 -3.03325e+02 Constr. rmsd 2.93496e-06 DD step 40471999 vol min/aver 0.345 load imb.: force 8.5% pme mesh/force 1.098 Step Time 40472000 80944.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58304e+03 2.48554e+04 1.80636e+04 1.93666e+02 3.41000e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59424e+04 -2.55196e+03 -2.58274e+05 6.10305e+02 -1.43168e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53333e+04 -8.78347e+04 1.45187e+06 2.96176e+02 -3.62709e+01 Constr. rmsd 2.93195e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40472999 vol min/aver 0.357! load imb.: force 10.5% pme mesh/force 1.091 Step Time 40473000 80946.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48626e+03 2.43556e+04 1.79182e+04 1.98369e+02 3.40821e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58759e+04 -2.45711e+03 -2.57875e+05 5.93025e+02 -1.43496e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53661e+04 -8.81302e+04 1.45177e+06 2.96351e+02 -2.55737e+02 Constr. rmsd 3.02536e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40473999 vol min/aver 0.354! load imb.: force 10.4% pme mesh/force 1.081 Step Time 40474000 80948.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38753e+03 2.46162e+04 1.79374e+04 2.19311e+02 3.48223e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59764e+04 -2.01409e+03 -2.58570e+05 6.28561e+02 -1.43337e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52482e+04 -8.80884e+04 1.45195e+06 2.95720e+02 -4.40635e+02 Constr. rmsd 2.95294e-06 DD step 40474999 vol min/aver 0.329 load imb.: force 9.8% pme mesh/force 1.095 Step Time 40475000 80950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37294e+03 2.45496e+04 1.80187e+04 1.63996e+02 3.51065e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59375e+04 -2.18990e+03 -2.58992e+05 6.00322e+02 -1.44029e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59685e+04 -8.80601e+04 1.45201e+06 2.99576e+02 4.69854e+02 Constr. rmsd 3.02494e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40475999 vol min/aver 0.343! load imb.: force 9.2% pme mesh/force 1.095 Step Time 40476000 80952.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38907e+03 2.46026e+04 1.80453e+04 1.93899e+02 3.40350e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57111e+04 -2.24314e+03 -2.58830e+05 5.96496e+02 -1.44131e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49586e+04 -8.91723e+04 1.45218e+06 2.94170e+02 1.87153e+02 Constr. rmsd 2.84427e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40476999 vol min/aver 0.353! load imb.: force 10.0% pme mesh/force 1.074 Step Time 40477000 80954.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45788e+03 2.43538e+04 1.79919e+04 2.27315e+02 3.45158e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58081e+04 -1.85808e+03 -2.59437e+05 6.44227e+02 -1.44360e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47890e+04 -8.95709e+04 1.45218e+06 2.93262e+02 -6.95366e+01 Constr. rmsd 2.91961e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40477999 vol min/aver 0.363! load imb.: force 11.6% pme mesh/force 1.080 Step Time 40478000 80956.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53565e+03 2.40605e+04 1.82429e+04 1.71418e+02 3.49225e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58396e+04 -2.45605e+03 -2.58752e+05 6.38951e+02 -1.44226e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50110e+04 -8.92154e+04 1.45232e+06 2.94451e+02 2.15224e+02 Constr. rmsd 2.94247e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 40478999 vol min/aver 0.355! load imb.: force 10.1% pme mesh/force 1.078 Step Time 40479000 80958.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56019e+03 2.44802e+04 1.81121e+04 1.86358e+02 3.43858e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57082e+04 -2.65602e+03 -2.58333e+05 6.31976e+02 -1.43871e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47632e+04 -8.91078e+04 1.45251e+06 2.93124e+02 -8.49126e+01 Constr. rmsd 2.92127e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40479999 vol min/aver 0.348! load imb.: force 12.0% pme mesh/force 1.068 Step Time 40480000 80960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48217e+03 2.41995e+04 1.79670e+04 1.66726e+02 3.44860e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58572e+04 -2.09056e+03 -2.59729e+05 6.55972e+02 -1.45043e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51109e+04 -8.99318e+04 1.45266e+06 2.94985e+02 2.28182e+02 Constr. rmsd 2.96700e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40480999 vol min/aver 0.368! load imb.: force 13.6% pme mesh/force 1.085 Step Time 40481000 80962.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38590e+03 2.43721e+04 1.79077e+04 1.41556e+02 3.40320e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55909e+04 -2.40209e+03 -2.59207e+05 6.28186e+02 -1.45180e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49329e+04 -9.02469e+04 1.45251e+06 2.94033e+02 2.89287e+02 Constr. rmsd 3.02275e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 40481999 vol min/aver 0.361! load imb.: force 10.0% pme mesh/force 1.080 Step Time 40482000 80964.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61395e+03 2.41934e+04 1.81223e+04 1.83901e+02 3.52388e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56638e+04 -2.37241e+03 -2.58698e+05 6.30549e+02 -1.44139e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56595e+04 -8.84795e+04 1.45242e+06 2.97922e+02 1.28238e+02 Constr. rmsd 3.17914e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 40482999 vol min/aver 0.350! load imb.: force 10.1% pme mesh/force 1.069 Step Time 40483000 80966.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41729e+03 2.47588e+04 1.79767e+04 2.06966e+02 3.43798e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55186e+04 -2.40755e+03 -2.58460e+05 6.66322e+02 -1.43885e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53623e+04 -8.85229e+04 1.45239e+06 2.96331e+02 3.70616e+01 Constr. rmsd 2.90885e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40483999 vol min/aver 0.357! load imb.: force 12.4% pme mesh/force 1.049 Step Time 40484000 80968.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44907e+03 2.42198e+04 1.80573e+04 1.81704e+02 3.45996e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57471e+04 -2.33607e+03 -2.58826e+05 6.04824e+02 -1.44443e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52368e+04 -8.92058e+04 1.45253e+06 2.95659e+02 -1.65371e+02 Constr. rmsd 2.89285e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40484999 vol min/aver 0.376! load imb.: force 12.5% pme mesh/force 1.109 Step Time 40485000 80970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62842e+03 2.43216e+04 1.79390e+04 1.72775e+02 3.36130e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57135e+04 -2.04788e+03 -2.58701e+05 6.53789e+02 -1.43959e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49921e+04 -8.89669e+04 1.45253e+06 2.94349e+02 -4.69404e+01 Constr. rmsd 2.90190e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40485999 vol min/aver 0.366! load imb.: force 12.3% pme mesh/force 1.086 Step Time 40486000 80972.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54179e+03 2.44557e+04 1.78793e+04 1.83973e+02 3.49526e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58658e+04 -2.77730e+03 -2.58496e+05 6.34936e+02 -1.44217e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48651e+04 -8.93519e+04 1.45259e+06 2.93669e+02 -7.88468e+01 Constr. rmsd 2.86981e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40486999 vol min/aver 0.368! load imb.: force 9.1% pme mesh/force 1.057 Step Time 40487000 80974.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47515e+03 2.41438e+04 1.81497e+04 1.60401e+02 3.58615e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56841e+04 -2.11968e+03 -2.59242e+05 6.76078e+02 -1.44487e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50162e+04 -8.94705e+04 1.45268e+06 2.94478e+02 -1.52104e+01 Constr. rmsd 3.05377e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40487999 vol min/aver 0.350! load imb.: force 10.5% pme mesh/force 1.096 Step Time 40488000 80976.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45971e+03 2.42191e+04 1.78159e+04 1.74236e+02 3.49412e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61457e+04 -2.48476e+03 -2.59559e+05 6.35446e+02 -1.45100e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51605e+04 -8.99390e+04 1.45262e+06 2.95251e+02 7.22643e+01 Constr. rmsd 2.80930e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40488999 vol min/aver 0.362! load imb.: force 11.6% pme mesh/force 1.070 Step Time 40489000 80978.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57460e+03 2.41903e+04 1.80756e+04 1.80388e+02 3.42287e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57070e+04 -2.24236e+03 -2.59126e+05 6.10764e+02 -1.44607e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48495e+04 -8.97574e+04 1.45273e+06 2.93586e+02 3.93561e+02 Constr. rmsd 2.97815e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40489999 vol min/aver 0.348! load imb.: force 11.4% pme mesh/force 1.097 Step Time 40490000 80980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70677e+03 2.41522e+04 1.80095e+04 1.76036e+02 3.57327e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60733e+04 -2.02933e+03 -2.59406e+05 6.32631e+02 -1.44111e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53923e+04 -8.87189e+04 1.45289e+06 2.96492e+02 2.13958e+02 Constr. rmsd 3.07550e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40490999 vol min/aver 0.366! load imb.: force 9.5% pme mesh/force 1.091 Step Time 40491000 80982.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51185e+03 2.46899e+04 1.79712e+04 2.38643e+02 3.52893e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63411e+04 -2.22902e+03 -2.59178e+05 6.26129e+02 -1.43499e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51209e+04 -8.83779e+04 1.45275e+06 2.95039e+02 1.45928e+02 Constr. rmsd 2.91616e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40491999 vol min/aver 0.367! load imb.: force 10.4% pme mesh/force 1.064 Step Time 40492000 80984.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61484e+03 2.43108e+04 1.80815e+04 1.88360e+02 3.48756e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59038e+04 -2.12102e+03 -2.58870e+05 6.86293e+02 -1.43718e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.65126e+04 -8.72051e+04 1.45286e+06 3.02488e+02 2.81387e+02 Constr. rmsd 3.04116e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40492999 vol min/aver 0.352! load imb.: force 9.7% pme mesh/force 1.102 Step Time 40493000 80986.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64117e+03 2.45202e+04 1.80823e+04 1.67228e+02 3.52610e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59570e+04 -2.24558e+03 -2.58599e+05 6.50673e+02 -1.43300e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55840e+04 -8.77163e+04 1.45286e+06 2.97517e+02 2.89695e+02 Constr. rmsd 3.14760e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40493999 vol min/aver 0.364! load imb.: force 9.0% pme mesh/force 1.093 Step Time 40494000 80988.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47551e+03 2.42805e+04 1.79151e+04 2.12487e+02 3.52669e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62282e+04 -2.79746e+03 -2.58753e+05 6.58806e+02 -1.44253e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53652e+04 -8.88878e+04 1.45288e+06 2.96347e+02 1.92413e+01 Constr. rmsd 3.03377e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40494999 vol min/aver 0.355! load imb.: force 8.5% pme mesh/force 1.091 Step Time 40495000 80990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58322e+03 2.45713e+04 1.80055e+04 1.67257e+02 3.42618e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61416e+04 -2.17123e+03 -2.59168e+05 6.52618e+02 -1.43791e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52975e+04 -8.84937e+04 1.45292e+06 2.95984e+02 -8.41414e+01 Constr. rmsd 3.03325e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40495999 vol min/aver 0.348! load imb.: force 10.7% pme mesh/force 1.050 Step Time 40496000 80992.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40342e+03 2.44105e+04 1.80228e+04 1.97045e+02 3.49749e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61010e+04 -2.30977e+03 -2.59292e+05 6.29506e+02 -1.44341e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53550e+04 -8.89856e+04 1.45307e+06 2.96292e+02 3.12579e+02 Constr. rmsd 3.07715e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40496999 vol min/aver 0.327! load imb.: force 9.5% pme mesh/force 1.053 Step Time 40497000 80994.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48248e+03 2.42809e+04 1.79840e+04 1.85247e+02 3.54646e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60468e+04 -1.82184e+03 -2.59790e+05 6.10541e+02 -1.44476e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46663e+04 -8.98095e+04 1.45314e+06 2.92606e+02 -9.97812e+01 Constr. rmsd 2.91272e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40497999 vol min/aver 0.357! load imb.: force 8.8% pme mesh/force 1.054 Step Time 40498000 80996.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52309e+03 2.39878e+04 1.79733e+04 2.14541e+02 3.53888e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62449e+04 -2.36676e+03 -2.59615e+05 6.27361e+02 -1.44872e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46486e+04 -9.02239e+04 1.45318e+06 2.92511e+02 1.93465e+02 Constr. rmsd 3.08912e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40498999 vol min/aver 0.350! load imb.: force 9.2% pme mesh/force 1.081 Step Time 40499000 80998.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58395e+03 2.42176e+04 1.78393e+04 1.87105e+02 3.44896e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60499e+04 -1.43157e+03 -2.61160e+05 6.18735e+02 -1.45647e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47770e+04 -9.08695e+04 1.45328e+06 2.93198e+02 -1.81979e+02 Constr. rmsd 2.99186e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40499999 vol min/aver 0.354! load imb.: force 10.0% pme mesh/force 1.063 Step Time 40500000 81000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49681e+03 2.43801e+04 1.79982e+04 2.20045e+02 3.45633e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61845e+04 -2.58175e+03 -2.59060e+05 6.16867e+02 -1.44289e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51938e+04 -8.90952e+04 1.45331e+06 2.95429e+02 -2.78881e+02 Constr. rmsd 2.95795e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40500999 vol min/aver 0.354! load imb.: force 13.4% pme mesh/force 1.039 Step Time 40501000 81002.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45474e+03 2.37592e+04 1.80640e+04 2.00766e+02 3.56115e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61065e+04 -1.51135e+03 -2.60507e+05 6.73817e+02 -1.45199e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43936e+04 -9.08049e+04 1.45322e+06 2.91146e+02 5.97015e+02 Constr. rmsd 3.04421e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40501999 vol min/aver 0.346! load imb.: force 12.1% pme mesh/force 1.080 Step Time 40502000 81004.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48096e+03 2.40982e+04 1.79526e+04 1.85383e+02 3.48161e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60279e+04 -2.78265e+03 -2.59435e+05 5.99765e+02 -1.45391e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45627e+04 -9.08283e+04 1.45318e+06 2.92051e+02 -1.92517e+02 Constr. rmsd 3.14716e-06 DD step 40502999 vol min/aver 0.345 load imb.: force 13.9% pme mesh/force 1.046 Step Time 40503000 81006.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25947e+03 2.44215e+04 1.80846e+04 1.69609e+02 3.46694e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62260e+04 -1.67802e+03 -2.60675e+05 5.91427e+02 -1.45133e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52017e+04 -8.99315e+04 1.45336e+06 2.95471e+02 3.00436e+02 Constr. rmsd 2.98492e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40503999 vol min/aver 0.367! load imb.: force 11.4% pme mesh/force 1.057 Step Time 40504000 81008.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60304e+03 2.42394e+04 1.80296e+04 2.14332e+02 3.40950e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60517e+04 -2.24246e+03 -2.59378e+05 6.16329e+02 -1.44457e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55991e+04 -8.88578e+04 1.45324e+06 2.97598e+02 -1.43588e+02 Constr. rmsd 3.01987e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40504999 vol min/aver 0.353! load imb.: force 11.6% pme mesh/force 1.096 Step Time 40505000 81010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54032e+03 2.41946e+04 1.80239e+04 1.63007e+02 3.43366e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61138e+04 -2.00741e+03 -2.58845e+05 6.26104e+02 -1.43757e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56237e+04 -8.81335e+04 1.45318e+06 2.97730e+02 9.03415e+01 Constr. rmsd 2.96252e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40505999 vol min/aver 0.350! load imb.: force 12.8% pme mesh/force 1.075 Step Time 40506000 81012.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50485e+03 2.45018e+04 1.79962e+04 1.94369e+02 3.40777e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61252e+04 -2.51006e+03 -2.58457e+05 6.32920e+02 -1.43604e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55760e+04 -8.80280e+04 1.45332e+06 2.97475e+02 -1.93907e+02 Constr. rmsd 3.06487e-06 DD step 40506999 vol min/aver 0.340 load imb.: force 13.3% pme mesh/force 1.088 Step Time 40507000 81014.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48267e+03 2.44349e+04 1.79215e+04 1.90324e+02 3.36788e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61824e+04 -3.03669e+03 -2.58035e+05 6.38187e+02 -1.43854e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54403e+04 -8.84136e+04 1.45331e+06 2.96749e+02 -3.40591e+02 Constr. rmsd 3.00089e-06 DD step 40507999 vol min/aver 0.345 load imb.: force 9.6% pme mesh/force 1.080 Step Time 40508000 81016.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49644e+03 2.42126e+04 1.79184e+04 1.91453e+02 3.47844e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61637e+04 -2.57332e+03 -2.58473e+05 6.44167e+02 -1.43941e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53191e+04 -8.86224e+04 1.45343e+06 2.96099e+02 -9.09382e+01 Constr. rmsd 2.99951e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40508999 vol min/aver 0.352! load imb.: force 11.5% pme mesh/force 1.102 Step Time 40509000 81018.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50171e+03 2.45229e+04 1.80223e+04 1.89874e+02 3.43354e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62174e+04 -2.98076e+03 -2.58402e+05 6.50643e+02 -1.43845e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55649e+04 -8.82799e+04 1.45338e+06 2.97415e+02 -7.19743e+01 Constr. rmsd 2.96231e-06 DD step 40509999 vol min/aver 0.367 load imb.: force 10.8% pme mesh/force 1.126 Step Time 40510000 81020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49504e+03 2.46185e+04 1.78902e+04 1.92918e+02 3.49357e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60654e+04 -1.65220e+03 -2.59999e+05 6.36789e+02 -1.44258e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59811e+04 -8.82772e+04 1.45351e+06 2.99643e+02 3.21139e+02 Constr. rmsd 2.92588e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40510999 vol min/aver 0.361! load imb.: force 11.1% pme mesh/force 1.052 Step Time 40511000 81022.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57525e+03 2.42450e+04 1.80839e+04 2.11614e+02 3.53328e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63455e+04 -2.16625e+03 -2.60001e+05 6.44585e+02 -1.44529e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52807e+04 -8.92479e+04 1.45370e+06 2.95894e+02 -4.68556e+01 Constr. rmsd 2.93341e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40511999 vol min/aver 0.366! load imb.: force 10.9% pme mesh/force 1.091 Step Time 40512000 81024.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63133e+03 2.41517e+04 1.79601e+04 1.63840e+02 3.35657e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60869e+04 -2.61588e+03 -2.59470e+05 6.41312e+02 -1.45094e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56613e+04 -8.94325e+04 1.45361e+06 2.97931e+02 -3.75956e+02 Constr. rmsd 3.02551e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40512999 vol min/aver 0.361! load imb.: force 11.1% pme mesh/force 1.127 Step Time 40513000 81026.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41085e+03 2.42710e+04 1.77908e+04 1.98034e+02 3.45881e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61420e+04 -2.10909e+03 -2.59579e+05 6.37450e+02 -1.44779e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54570e+04 -8.93224e+04 1.45360e+06 2.96838e+02 1.23243e+01 Constr. rmsd 2.80181e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40513999 vol min/aver 0.358! load imb.: force 10.6% pme mesh/force 1.093 Step Time 40514000 81028.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42571e+03 2.43064e+04 1.77938e+04 1.92569e+02 3.46464e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61704e+04 -2.11288e+03 -2.59376e+05 6.53776e+02 -1.44482e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45776e+04 -8.99043e+04 1.45362e+06 2.92131e+02 -2.37973e+02 Constr. rmsd 2.94226e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40514999 vol min/aver 0.338! load imb.: force 9.9% pme mesh/force 1.102 Step Time 40515000 81030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63207e+03 2.44662e+04 1.79824e+04 1.79297e+02 3.40960e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65380e+04 -1.57147e+03 -2.60505e+05 6.72604e+02 -1.44196e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52287e+04 -8.89674e+04 1.45370e+06 2.95616e+02 -9.16559e+01 Constr. rmsd 2.94105e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40515999 vol min/aver 0.334! load imb.: force 10.1% pme mesh/force 1.092 Step Time 40516000 81032.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52560e+03 2.44480e+04 1.79350e+04 1.73556e+02 3.52112e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60876e+04 -1.96834e+03 -2.58937e+05 6.30786e+02 -1.43583e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57152e+04 -8.78682e+04 1.45364e+06 2.98220e+02 3.70297e+01 Constr. rmsd 3.09181e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40516999 vol min/aver 0.336! load imb.: force 11.5% pme mesh/force 1.098 Step Time 40517000 81034.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47372e+03 2.39057e+04 1.80658e+04 1.98217e+02 3.53407e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62021e+04 -2.23487e+03 -2.59215e+05 6.44309e+02 -1.44426e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54960e+04 -8.89295e+04 1.45360e+06 2.97047e+02 1.79743e+02 Constr. rmsd 2.99099e-06 DD step 40517999 vol min/aver 0.339 load imb.: force 11.5% pme mesh/force 1.098 Step Time 40518000 81036.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56100e+03 2.41924e+04 1.78778e+04 1.74988e+02 3.38508e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60687e+04 -1.36596e+03 -2.60215e+05 6.18297e+02 -1.44703e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57911e+04 -8.89119e+04 1.45376e+06 2.98626e+02 2.65054e+02 Constr. rmsd 3.04779e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40518999 vol min/aver 0.325! load imb.: force 19.8% pme mesh/force 0.996 Step Time 40519000 81038.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44232e+03 2.43879e+04 1.78446e+04 2.06892e+02 3.45617e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61417e+04 -2.04361e+03 -2.59312e+05 6.19994e+02 -1.44256e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57040e+04 -8.85522e+04 1.45378e+06 2.98160e+02 -7.08425e+01 Constr. rmsd 3.09573e-06 DD step 40519999 vol min/aver 0.351 load imb.: force 9.9% pme mesh/force 1.097 Step Time 40520000 81040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67606e+03 2.43881e+04 1.79581e+04 1.57067e+02 3.53352e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63187e+04 -2.40547e+03 -2.59133e+05 6.44356e+02 -1.43862e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54983e+04 -8.83639e+04 1.45380e+06 2.97059e+02 3.40832e+02 Constr. rmsd 2.94518e-06 DD step 40520999 vol min/aver 0.341 load imb.: force 10.6% pme mesh/force 1.114 Step Time 40521000 81042.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39155e+03 2.43595e+04 1.78953e+04 2.11593e+02 3.42972e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61306e+04 -1.81535e+03 -2.59561e+05 6.06963e+02 -1.44351e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54486e+04 -8.89025e+04 1.45369e+06 2.96793e+02 2.75069e+02 Constr. rmsd 3.01354e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40521999 vol min/aver 0.353! load imb.: force 11.7% pme mesh/force 1.090 Step Time 40522000 81044.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34770e+03 2.45521e+04 1.79842e+04 1.89485e+02 3.50016e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61836e+04 -2.88665e+03 -2.58234e+05 5.93280e+02 -1.43770e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52405e+04 -8.85299e+04 1.45387e+06 2.95679e+02 -1.39840e+02 Constr. rmsd 3.07866e-06 DD step 40522999 vol min/aver 0.347 load imb.: force 10.6% pme mesh/force 1.097 Step Time 40523000 81046.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62460e+03 2.43999e+04 1.80733e+04 1.91957e+02 3.45947e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64330e+04 -2.39980e+03 -2.58973e+05 6.30923e+02 -1.43560e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54381e+04 -8.81217e+04 1.45390e+06 2.96737e+02 -5.26223e+02 Constr. rmsd 3.07416e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40523999 vol min/aver 0.323! load imb.: force 10.3% pme mesh/force 1.066 Step Time 40524000 81048.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66938e+03 2.47713e+04 1.77223e+04 1.80407e+02 3.36343e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62950e+04 -1.92954e+03 -2.59933e+05 6.27388e+02 -1.44233e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53551e+04 -8.88780e+04 1.45396e+06 2.96292e+02 -5.00873e+02 Constr. rmsd 2.96938e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 40524999 vol min/aver 0.338! load imb.: force 9.9% pme mesh/force 1.104 Step Time 40525000 81050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72555e+03 2.40101e+04 1.78555e+04 1.95389e+02 3.51820e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64841e+04 -2.12585e+03 -2.59435e+05 6.27076e+02 -1.44145e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58115e+04 -8.83335e+04 1.45395e+06 2.98735e+02 -7.06128e+00 Constr. rmsd 3.04832e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 40525999 vol min/aver 0.342! load imb.: force 11.2% pme mesh/force 1.050 Step Time 40526000 81052.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36946e+03 2.42607e+04 1.78566e+04 1.94801e+02 3.50714e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63290e+04 -2.18389e+03 -2.59521e+05 6.42489e+02 -1.44545e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48175e+04 -8.97275e+04 1.45409e+06 2.93415e+02 7.70506e+01 Constr. rmsd 2.91273e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 40526999 vol min/aver 0.365! load imb.: force 14.3% pme mesh/force 1.091 Step Time 40527000 81054.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54589e+03 2.42068e+04 1.80568e+04 1.98196e+02 3.36144e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63186e+04 -1.74711e+03 -2.60609e+05 5.81093e+02 -1.45088e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59838e+04 -8.91038e+04 1.45415e+06 2.99658e+02 3.32961e+02 Constr. rmsd 3.09737e-06 DD step 40527999 vol min/aver 0.363 load imb.: force 7.7% pme mesh/force 1.073 Step Time 40528000 81056.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47706e+03 2.44614e+04 1.79698e+04 1.84758e+02 3.37403e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62865e+04 -2.03538e+03 -2.59370e+05 6.09007e+02 -1.44043e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63692e+04 -8.76736e+04 1.45423e+06 3.01720e+02 1.63708e+02 Constr. rmsd 3.09090e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 40528999 vol min/aver 0.362! load imb.: force 9.2% pme mesh/force 1.131 Step Time 40529000 81058.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59823e+03 2.44848e+04 1.78691e+04 1.63926e+02 3.47216e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62954e+04 -1.37380e+03 -2.60734e+05 5.86738e+02 -1.44637e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53914e+04 -8.92458e+04 1.45429e+06 2.96487e+02 2.80156e+02 Constr. rmsd 3.08320e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40529999 vol min/aver 0.351! load imb.: force 11.6% pme mesh/force 1.070 Step Time 40530000 81060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44469e+03 2.43540e+04 1.78411e+04 1.81736e+02 3.33877e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61830e+04 -2.34386e+03 -2.59170e+05 5.90152e+02 -1.44580e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56757e+04 -8.89043e+04 1.45422e+06 2.98008e+02 -2.26203e+01 Constr. rmsd 3.02702e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 40530999 vol min/aver 0.355! load imb.: force 8.8% pme mesh/force 1.130 Step Time 40531000 81062.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48897e+03 2.40894e+04 1.78325e+04 1.83269e+02 3.32074e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62363e+04 -2.18283e+03 -2.59333e+05 6.28506e+02 -1.44736e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54466e+04 -8.92891e+04 1.45425e+06 2.96782e+02 -1.93689e+02 Constr. rmsd 2.97894e-06 DD step 40531999 vol min/aver 0.313 load imb.: force 11.1% pme mesh/force 1.041 Step Time 40532000 81064.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43279e+03 2.42973e+04 1.79583e+04 1.97288e+02 3.54023e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63534e+04 -1.57288e+03 -2.60713e+05 6.41983e+02 -1.44865e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49056e+04 -8.99592e+04 1.45449e+06 2.93887e+02 6.45711e+02 Constr. rmsd 2.82184e-06 DD step 40532999 vol min/aver 0.353 load imb.: force 7.6% pme mesh/force 1.119 Step Time 40533000 81066.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43515e+03 2.39867e+04 1.79429e+04 1.95415e+02 3.56716e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65088e+04 -2.58838e+03 -2.58972e+05 6.16342e+02 -1.44308e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50778e+04 -8.92298e+04 1.45435e+06 2.94808e+02 2.15419e+02 Constr. rmsd 3.05045e-06 DD step 40533999 vol min/aver 0.347 load imb.: force 12.3% pme mesh/force 1.096 Step Time 40534000 81068.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58282e+03 2.43721e+04 1.79168e+04 1.70515e+02 3.42040e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62653e+04 -1.99847e+03 -2.59636e+05 6.09595e+02 -1.44297e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51977e+04 -8.90995e+04 1.45432e+06 2.95450e+02 1.74344e+02 Constr. rmsd 3.00149e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40534999 vol min/aver 0.329! load imb.: force 11.0% pme mesh/force 1.120 Step Time 40535000 81070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50510e+03 2.41959e+04 1.77374e+04 1.72036e+02 3.47759e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63246e+04 -2.65698e+03 -2.58943e+05 6.49055e+02 -1.44538e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51321e+04 -8.94060e+04 1.45422e+06 2.95099e+02 -4.38922e+02 Constr. rmsd 2.97481e-06 DD step 40535999 vol min/aver 0.346 load imb.: force 13.4% pme mesh/force 1.142 Step Time 40536000 81072.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57903e+03 2.42403e+04 1.80732e+04 1.58937e+02 3.47534e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63297e+04 -2.44988e+03 -2.58969e+05 6.24663e+02 -1.43937e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57657e+04 -8.81717e+04 1.45430e+06 2.98490e+02 2.48160e+01 Constr. rmsd 2.92286e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40536999 vol min/aver 0.338! load imb.: force 12.1% pme mesh/force 1.066 Step Time 40537000 81074.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54855e+03 2.44003e+04 1.78445e+04 1.73334e+02 3.34545e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63346e+04 -2.60633e+03 -2.58649e+05 6.80355e+02 -1.43928e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51398e+04 -8.87884e+04 1.45433e+06 2.95140e+02 -5.93524e+02 Constr. rmsd 2.91180e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40537999 vol min/aver 0.342! load imb.: force 8.8% pme mesh/force 1.109 Step Time 40538000 81076.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40565e+03 2.40500e+04 1.79109e+04 1.50745e+02 3.31324e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63680e+04 -1.63790e+03 -2.60552e+05 6.36535e+02 -1.45355e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55446e+04 -8.98101e+04 1.45441e+06 2.97306e+02 -7.09523e+01 Constr. rmsd 3.02681e-06 DD step 40538999 vol min/aver 0.335 load imb.: force 11.2% pme mesh/force 1.117 Step Time 40539000 81078.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.16088e+03 2.42994e+04 1.78377e+04 1.94095e+02 3.37553e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64772e+04 -2.68468e+03 -2.59544e+05 6.19448e+02 -1.45264e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55341e+04 -8.97300e+04 1.45438e+06 2.97251e+02 -5.18112e+01 Constr. rmsd 3.00081e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40539999 vol min/aver 0.331! load imb.: force 8.7% pme mesh/force 1.142 Step Time 40540000 81080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59373e+03 2.43335e+04 1.79815e+04 1.64942e+02 3.45187e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64871e+04 -2.49435e+03 -2.58829e+05 6.47639e+02 -1.43663e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56494e+04 -8.80136e+04 1.45442e+06 2.97868e+02 -6.07445e+02 Constr. rmsd 3.04601e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40540999 vol min/aver 0.326! load imb.: force 10.8% pme mesh/force 1.135 Step Time 40541000 81082.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31176e+03 2.41058e+04 1.79571e+04 2.13406e+02 3.39329e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62320e+04 -3.11441e+03 -2.57882e+05 6.36342e+02 -1.44147e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60854e+04 -8.80618e+04 1.45439e+06 3.00201e+02 -2.05720e+01 Constr. rmsd 3.01285e-06 DD step 40541999 vol min/aver 0.324 load imb.: force 11.4% pme mesh/force 1.090 Step Time 40542000 81084.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32825e+03 2.39712e+04 1.80025e+04 1.91642e+02 3.44746e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61979e+04 -2.10976e+03 -2.59224e+05 6.17039e+02 -1.44578e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53142e+04 -8.92635e+04 1.45451e+06 2.96073e+02 2.15899e+02 Constr. rmsd 3.06531e-06 DD step 40542999 vol min/aver 0.319 load imb.: force 11.0% pme mesh/force 1.162 Step Time 40543000 81086.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43327e+03 2.42940e+04 1.78534e+04 1.68021e+02 3.35866e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61906e+04 -3.09848e+03 -2.58607e+05 6.38656e+02 -1.44768e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52488e+04 -8.95196e+04 1.45468e+06 2.95723e+02 -3.97585e+02 Constr. rmsd 3.05673e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40543999 vol min/aver 0.325! load imb.: force 9.5% pme mesh/force 1.143 Step Time 40544000 81088.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34333e+03 2.43241e+04 1.79235e+04 1.84106e+02 3.36300e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59241e+04 -2.71965e+03 -2.58700e+05 6.33369e+02 -1.44724e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48885e+04 -8.98358e+04 1.45464e+06 2.93795e+02 -2.26142e+02 Constr. rmsd 2.88874e-06 DD step 40544999 vol min/aver 0.329 load imb.: force 12.3% pme mesh/force 1.084 Step Time 40545000 81090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63413e+03 2.41555e+04 1.80432e+04 1.87253e+02 3.46814e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61414e+04 -2.14171e+03 -2.59659e+05 6.22317e+02 -1.44548e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53746e+04 -8.91736e+04 1.45465e+06 2.96397e+02 3.68201e+01 Constr. rmsd 2.98584e-06 DD step 40545999 vol min/aver 0.323 load imb.: force 9.4% pme mesh/force 1.111 Step Time 40546000 81092.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45481e+03 2.41390e+04 1.79066e+04 1.75301e+02 3.44178e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59715e+04 -1.72623e+03 -2.59386e+05 6.08076e+02 -1.44415e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61484e+04 -8.82670e+04 1.45458e+06 3.00538e+02 2.76350e+02 Constr. rmsd 3.05327e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40546999 vol min/aver 0.334! load imb.: force 8.1% pme mesh/force 1.064 Step Time 40547000 81094.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39528e+03 2.40183e+04 1.80246e+04 2.15499e+02 3.46361e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58437e+04 -2.36947e+03 -2.58860e+05 6.71155e+02 -1.44597e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46275e+04 -8.99699e+04 1.45469e+06 2.92398e+02 9.32186e+01 Constr. rmsd 2.91713e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40547999 vol min/aver 0.321! load imb.: force 12.3% pme mesh/force 1.054 Step Time 40548000 81096.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60687e+03 2.40858e+04 1.79446e+04 1.69175e+02 3.46365e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61616e+04 -2.05047e+03 -2.59315e+05 6.52141e+02 -1.44282e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47840e+04 -8.94977e+04 1.45478e+06 2.93236e+02 1.31667e+02 Constr. rmsd 2.99225e-06 DD step 40548999 vol min/aver 0.297 load imb.: force 11.0% pme mesh/force 1.044 Step Time 40549000 81098.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48814e+03 2.41867e+04 1.78599e+04 2.03952e+02 3.48826e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58137e+04 -2.47641e+03 -2.58721e+05 6.33022e+02 -1.44524e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54588e+04 -8.90654e+04 1.45472e+06 2.96847e+02 -1.51142e+02 Constr. rmsd 3.06087e-06 DD step 40549999 vol min/aver 0.335 load imb.: force 12.0% pme mesh/force 1.035 Step Time 40550000 81100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59766e+03 2.42834e+04 1.80353e+04 1.85284e+02 3.49503e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61172e+04 -2.40171e+03 -2.59245e+05 6.26927e+02 -1.44306e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52681e+04 -8.90381e+04 1.45503e+06 2.95827e+02 -3.96078e+02 Constr. rmsd 2.99668e-06 DD step 40550999 vol min/aver 0.299 load imb.: force 15.9% pme mesh/force 1.088 Step Time 40551000 81102.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48918e+03 2.39639e+04 1.79165e+04 1.88514e+02 3.39961e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59338e+04 -2.59721e+03 -2.58641e+05 6.42473e+02 -1.44704e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55496e+04 -8.91546e+04 1.45501e+06 2.97333e+02 -6.04134e+02 Constr. rmsd 3.05641e-06 DD step 40551999 vol min/aver 0.338 load imb.: force 9.9% pme mesh/force 1.080 Step Time 40552000 81104.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35609e+03 2.41635e+04 1.79803e+04 1.84882e+02 3.49249e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62281e+04 -2.32624e+03 -2.59768e+05 6.02531e+02 -1.45087e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46950e+04 -9.03918e+04 1.45524e+06 2.92759e+02 7.78993e+01 Constr. rmsd 2.87193e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40552999 vol min/aver 0.307! load imb.: force 8.7% pme mesh/force 1.088 Step Time 40553000 81106.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60416e+03 2.43298e+04 1.78907e+04 2.08004e+02 3.53079e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58911e+04 -1.50082e+03 -2.59772e+05 6.34176e+02 -1.44185e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52898e+04 -8.88948e+04 1.45518e+06 2.95943e+02 2.14768e+02 Constr. rmsd 3.02149e-06 DD step 40553999 vol min/aver 0.346 load imb.: force 10.4% pme mesh/force 1.084 Step Time 40554000 81108.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33444e+03 2.42389e+04 1.79362e+04 2.11393e+02 3.37417e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58585e+04 -2.58790e+03 -2.59015e+05 6.29587e+02 -1.45020e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60692e+04 -8.89506e+04 1.45508e+06 3.00114e+02 -6.31372e+02 Constr. rmsd 3.19095e-06 DD step 40554999 vol min/aver 0.337 load imb.: force 14.3% pme mesh/force 1.074 Step Time 40555000 81110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45593e+03 2.43688e+04 1.79181e+04 2.13725e+02 3.47086e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59131e+04 -2.34418e+03 -2.59098e+05 6.35768e+02 -1.44466e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50793e+04 -8.93866e+04 1.45529e+06 2.94816e+02 5.04693e+02 Constr. rmsd 3.01560e-06 DD step 40555999 vol min/aver 0.333 load imb.: force 15.8% pme mesh/force 1.082 Step Time 40556000 81112.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32546e+03 2.44257e+04 1.79616e+04 1.65426e+02 3.46172e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59492e+04 -2.39788e+03 -2.59323e+05 6.19028e+02 -1.44813e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53120e+04 -8.95005e+04 1.45527e+06 2.96062e+02 1.24688e+02 Constr. rmsd 3.09844e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40556999 vol min/aver 0.328! load imb.: force 12.7% pme mesh/force 1.104 Step Time 40557000 81114.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58366e+03 2.39770e+04 1.79506e+04 1.77451e+02 3.46061e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60589e+04 -2.82570e+03 -2.58730e+05 6.54755e+02 -1.44693e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52332e+04 -8.94597e+04 1.45524e+06 2.95640e+02 -8.63567e+01 Constr. rmsd 2.99357e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40557999 vol min/aver 0.326! load imb.: force 10.3% pme mesh/force 1.109 Step Time 40558000 81116.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52214e+03 2.45483e+04 1.79316e+04 1.98962e+02 3.39710e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57123e+04 -2.96658e+03 -2.57923e+05 6.44294e+02 -1.43935e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46971e+04 -8.92376e+04 1.45529e+06 2.92770e+02 -5.66178e+02 Constr. rmsd 2.91600e-06 DD step 40558999 vol min/aver 0.358 load imb.: force 8.8% pme mesh/force 1.050 Step Time 40559000 81118.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51920e+03 2.38823e+04 1.79026e+04 1.90849e+02 3.37809e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57818e+04 -2.82546e+03 -2.57972e+05 5.82937e+02 -1.44560e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49441e+04 -8.96158e+04 1.45513e+06 2.94092e+02 -3.67204e+01 Constr. rmsd 3.01697e-06 DD step 40559999 vol min/aver 0.354 load imb.: force 14.5% pme mesh/force 1.092 Step Time 40560000 81120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55734e+03 2.40346e+04 1.81779e+04 2.34135e+02 3.52925e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59753e+04 -2.03016e+03 -2.59435e+05 6.30291e+02 -1.44326e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47201e+04 -8.96060e+04 1.45525e+06 2.92893e+02 2.16799e+02 Constr. rmsd 2.99818e-06 DD step 40560999 vol min/aver 0.350 load imb.: force 11.5% pme mesh/force 1.103 Step Time 40561000 81122.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31116e+03 2.45303e+04 1.77533e+04 1.76409e+02 3.32494e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58394e+04 -2.44320e+03 -2.58882e+05 6.04547e+02 -1.44785e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46967e+04 -9.00888e+04 1.45534e+06 2.92768e+02 -1.84582e+02 Constr. rmsd 2.99182e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40561999 vol min/aver 0.352! load imb.: force 9.7% pme mesh/force 1.088 Step Time 40562000 81124.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52372e+03 2.43904e+04 1.78140e+04 1.56934e+02 3.37525e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58198e+04 -2.92215e+03 -2.58149e+05 6.18286e+02 -1.44372e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51318e+04 -8.92405e+04 1.45543e+06 2.95097e+02 -2.86016e+02 Constr. rmsd 2.94443e-06 DD step 40562999 vol min/aver 0.355 load imb.: force 9.3% pme mesh/force 1.076 Step Time 40563000 81126.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51397e+03 2.44178e+04 1.78648e+04 2.25073e+02 3.46093e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58577e+04 -2.75523e+03 -2.58213e+05 6.58864e+02 -1.43969e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51820e+04 -8.87873e+04 1.45543e+06 2.95366e+02 -3.42334e+02 Constr. rmsd 3.16736e-06 DD step 40563999 vol min/aver 0.360 load imb.: force 9.8% pme mesh/force 1.093 Step Time 40564000 81128.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51395e+03 2.40630e+04 1.78573e+04 1.95716e+02 3.52859e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59837e+04 -2.61958e+03 -2.58191e+05 6.39787e+02 -1.44028e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58204e+04 -8.82077e+04 1.45533e+06 2.98783e+02 1.07278e+02 Constr. rmsd 2.95649e-06 DD step 40564999 vol min/aver 0.346 load imb.: force 11.3% pme mesh/force 1.085 Step Time 40565000 81130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45379e+03 2.43451e+04 1.78627e+04 1.87460e+02 3.43087e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60355e+04 -1.42955e+03 -2.59622e+05 6.35704e+02 -1.44100e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55833e+04 -8.85170e+04 1.45536e+06 2.97514e+02 6.71837e+02 Constr. rmsd 3.09773e-06 DD step 40565999 vol min/aver 0.325 load imb.: force 9.7% pme mesh/force 1.056 Step Time 40566000 81132.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46061e+03 2.41346e+04 1.78784e+04 2.11838e+02 3.42065e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61572e+04 -2.17081e+03 -2.59070e+05 6.10852e+02 -1.44367e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56255e+04 -8.87412e+04 1.45546e+06 2.97740e+02 -5.06148e+02 Constr. rmsd 3.00104e-06 DD step 40566999 vol min/aver 0.331 load imb.: force 9.6% pme mesh/force 1.106 Step Time 40567000 81134.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46722e+03 2.45135e+04 1.77814e+04 1.73601e+02 3.55238e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61388e+04 -2.08431e+03 -2.59633e+05 6.06645e+02 -1.44484e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53977e+04 -8.90863e+04 1.45549e+06 2.96520e+02 5.81628e+01 Constr. rmsd 3.10015e-06 DD step 40567999 vol min/aver 0.322 load imb.: force 7.5% pme mesh/force 1.133 Step Time 40568000 81136.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45090e+03 2.43197e+04 1.80221e+04 1.95745e+02 3.46213e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60532e+04 -1.60142e+03 -2.59986e+05 6.28581e+02 -1.44456e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54768e+04 -8.89788e+04 1.45558e+06 2.96944e+02 -1.80275e+01 Constr. rmsd 2.96739e-06 DD step 40568999 vol min/aver 0.314 load imb.: force 9.3% pme mesh/force 1.086 Step Time 40569000 81138.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63273e+03 2.41091e+04 1.79931e+04 1.48150e+02 3.43173e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56749e+04 -2.36597e+03 -2.59448e+05 5.93346e+02 -1.45231e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49424e+04 -9.02882e+04 1.45574e+06 2.94083e+02 2.56024e+00 Constr. rmsd 2.95764e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40569999 vol min/aver 0.301! load imb.: force 14.5% pme mesh/force 1.096 Step Time 40570000 81140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53399e+03 2.43411e+04 1.79875e+04 1.63009e+02 3.54494e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60178e+04 -3.14404e+03 -2.58120e+05 6.01837e+02 -1.44074e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47989e+04 -8.92752e+04 1.45581e+06 2.93315e+02 -2.46881e+02 Constr. rmsd 3.04279e-06 DD step 40570999 vol min/aver 0.320 load imb.: force 11.4% pme mesh/force 1.086 Step Time 40571000 81142.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.74092e+03 2.46054e+04 1.80392e+04 2.07767e+02 3.33040e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57162e+04 -2.37035e+03 -2.58345e+05 6.50063e+02 -1.43425e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52838e+04 -8.81412e+04 1.45588e+06 2.95911e+02 1.65010e+02 Constr. rmsd 3.26070e-06 DD step 40571999 vol min/aver 0.336 load imb.: force 10.1% pme mesh/force 1.147 Step Time 40572000 81144.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50666e+03 2.43455e+04 1.80243e+04 1.67689e+02 3.47173e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60782e+04 -1.78683e+03 -2.59555e+05 6.25932e+02 -1.44122e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59470e+04 -8.81749e+04 1.45579e+06 2.99460e+02 -2.98829e+02 Constr. rmsd 2.97973e-06 DD step 40572999 vol min/aver 0.284 load imb.: force 13.5% pme mesh/force 1.043 Step Time 40573000 81146.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50021e+03 2.41297e+04 1.80956e+04 2.37234e+02 3.43617e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60135e+04 -2.81613e+03 -2.58541e+05 6.09071e+02 -1.44336e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56872e+04 -8.86485e+04 1.45602e+06 2.98070e+02 9.06680e+01 Constr. rmsd 3.07711e-06 DD step 40573999 vol min/aver 0.326 load imb.: force 8.8% pme mesh/force 1.124 Step Time 40574000 81148.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63012e+03 2.44889e+04 1.79747e+04 1.86779e+02 3.40641e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58116e+04 -2.44962e+03 -2.58739e+05 6.44046e+02 -1.44046e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50427e+04 -8.90037e+04 1.45603e+06 2.94620e+02 1.41677e+02 Constr. rmsd 2.97478e-06 DD step 40574999 vol min/aver 0.355 load imb.: force 9.5% pme mesh/force 1.139 Step Time 40575000 81150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44414e+03 2.44366e+04 1.79665e+04 2.26070e+02 3.48195e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57694e+04 -2.82221e+03 -2.58946e+05 6.24053e+02 -1.44820e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55135e+04 -8.93063e+04 1.45614e+06 2.97140e+02 2.47987e+02 Constr. rmsd 2.96884e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40575999 vol min/aver 0.332! load imb.: force 11.4% pme mesh/force 1.089 Step Time 40576000 81152.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41257e+03 2.39559e+04 1.79687e+04 1.67976e+02 3.46630e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59079e+04 -1.77862e+03 -2.60040e+05 6.34024e+02 -1.45305e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53050e+04 -9.00003e+04 1.45606e+06 2.96024e+02 3.83855e+02 Constr. rmsd 3.00141e-06 DD step 40576999 vol min/aver 0.323 load imb.: force 9.8% pme mesh/force 1.115 Step Time 40577000 81154.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27604e+03 2.44629e+04 1.79848e+04 1.83346e+02 3.49360e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56206e+04 -2.50238e+03 -2.58466e+05 6.28767e+02 -1.44318e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50751e+04 -8.92434e+04 1.45603e+06 2.94793e+02 -6.44325e+01 Constr. rmsd 2.92119e-06 DD step 40577999 vol min/aver 0.312 load imb.: force 10.9% pme mesh/force 1.157 Step Time 40578000 81156.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42145e+03 2.42490e+04 1.79016e+04 2.05062e+02 3.48890e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57878e+04 -1.77650e+03 -2.59972e+05 6.22797e+02 -1.45072e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57027e+04 -8.93695e+04 1.45618e+06 2.98153e+02 4.56489e+02 Constr. rmsd 3.06948e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40578999 vol min/aver 0.298! load imb.: force 9.3% pme mesh/force 1.118 Step Time 40579000 81158.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52369e+03 2.43668e+04 1.80186e+04 1.64737e+02 3.48507e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58594e+04 -2.60055e+03 -2.59327e+05 6.24060e+02 -1.44886e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53182e+04 -8.95674e+04 1.45614e+06 2.96095e+02 -1.06231e+02 Constr. rmsd 2.97706e-06 DD step 40579999 vol min/aver 0.299 load imb.: force 11.5% pme mesh/force 1.122 Step Time 40580000 81160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36258e+03 2.45477e+04 1.81165e+04 2.02860e+02 3.47543e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59443e+04 -2.41010e+03 -2.58902e+05 6.26780e+02 -1.44036e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53675e+04 -8.86687e+04 1.45617e+06 2.96358e+02 -1.18976e+02 Constr. rmsd 2.91248e-06 DD step 40580999 vol min/aver 0.302 load imb.: force 9.4% pme mesh/force 1.116 Step Time 40581000 81162.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35370e+03 2.43087e+04 1.78335e+04 1.82170e+02 3.38191e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59606e+04 -1.85208e+03 -2.59255e+05 6.17678e+02 -1.44469e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53276e+04 -8.91416e+04 1.45611e+06 2.96145e+02 5.37233e+02 Constr. rmsd 2.92248e-06 DD step 40581999 vol min/aver 0.308 load imb.: force 10.1% pme mesh/force 1.109 Step Time 40582000 81164.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62089e+03 2.44235e+04 1.79121e+04 1.94932e+02 3.47488e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59879e+04 -2.47401e+03 -2.58791e+05 6.66162e+02 -1.43985e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45228e+04 -8.94622e+04 1.45616e+06 2.91837e+02 -1.34215e+02 Constr. rmsd 3.04302e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40582999 vol min/aver 0.304! load imb.: force 9.9% pme mesh/force 1.104 Step Time 40583000 81166.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59211e+03 2.45038e+04 1.79248e+04 1.77678e+02 3.45741e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59688e+04 -2.64759e+03 -2.58074e+05 6.39511e+02 -1.43457e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54630e+04 -8.79942e+04 1.45625e+06 2.96870e+02 6.00534e+02 Constr. rmsd 3.12279e-06 DD step 40583999 vol min/aver 0.325 load imb.: force 9.3% pme mesh/force 1.101 Step Time 40584000 81168.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44834e+03 2.43667e+04 1.79589e+04 2.36250e+02 3.36603e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59499e+04 -2.96780e+03 -2.57739e+05 6.25785e+02 -1.43755e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50823e+04 -8.86725e+04 1.45613e+06 2.94832e+02 -5.37956e+02 Constr. rmsd 2.95370e-06 DD step 40584999 vol min/aver 0.294 load imb.: force 12.0% pme mesh/force 1.110 Step Time 40585000 81170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49946e+03 2.43374e+04 1.80310e+04 1.93539e+02 3.42943e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61641e+04 -2.08316e+03 -2.59222e+05 6.20798e+02 -1.44030e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46734e+04 -8.93564e+04 1.45632e+06 2.92644e+02 -1.62647e+02 Constr. rmsd 2.93947e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40585999 vol min/aver 0.329! load imb.: force 10.1% pme mesh/force 1.140 Step Time 40586000 81172.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43933e+03 2.43415e+04 1.79884e+04 1.61115e+02 3.35463e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61102e+04 -2.10558e+03 -2.59578e+05 6.27952e+02 -1.44661e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57766e+04 -8.88839e+04 1.45642e+06 2.98548e+02 2.60767e+02 Constr. rmsd 3.04654e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 40586999 vol min/aver 0.320! load imb.: force 12.0% pme mesh/force 1.120 Step Time 40587000 81174.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51781e+03 2.48808e+04 1.79004e+04 2.06775e+02 3.38932e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59873e+04 -2.41968e+03 -2.59057e+05 6.24699e+02 -1.43969e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49413e+04 -8.90281e+04 1.45627e+06 2.94078e+02 -1.17747e+02 Constr. rmsd 2.96718e-06 DD step 40587999 vol min/aver 0.333 load imb.: force 13.4% pme mesh/force 1.117 Step Time 40588000 81176.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61178e+03 2.44040e+04 1.79601e+04 1.65371e+02 3.47340e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63292e+04 -2.13553e+03 -2.59249e+05 6.36033e+02 -1.43804e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56734e+04 -8.81311e+04 1.45632e+06 2.97996e+02 -2.92585e+02 Constr. rmsd 2.99386e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40588999 vol min/aver 0.327! load imb.: force 8.8% pme mesh/force 1.109 Step Time 40589000 81178.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60534e+03 2.40044e+04 1.77854e+04 2.32031e+02 3.40764e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60766e+04 -2.51044e+03 -2.58809e+05 5.99756e+02 -1.44608e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56954e+04 -8.89126e+04 1.45637e+06 2.98114e+02 -6.66556e+01 Constr. rmsd 2.94624e-06 DD step 40589999 vol min/aver 0.324 load imb.: force 9.4% pme mesh/force 1.115 Step Time 40590000 81180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23503e+03 2.45196e+04 1.77728e+04 1.91972e+02 3.53814e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65257e+04 -2.48203e+03 -2.59690e+05 6.65002e+02 -1.44724e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51097e+04 -8.96144e+04 1.45660e+06 2.94979e+02 1.18045e+02 Constr. rmsd 3.00065e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40590999 vol min/aver 0.294! load imb.: force 10.7% pme mesh/force 1.053 Step Time 40591000 81182.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44212e+03 2.46015e+04 1.78217e+04 1.95812e+02 3.35392e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61890e+04 -2.36684e+03 -2.59196e+05 6.08325e+02 -1.44351e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51667e+04 -8.91838e+04 1.45663e+06 2.95284e+02 4.19706e+01 Constr. rmsd 2.93404e-06 DD step 40591999 vol min/aver 0.311 load imb.: force 9.3% pme mesh/force 1.077 Step Time 40592000 81184.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35318e+03 2.43872e+04 1.79916e+04 1.87767e+02 3.54862e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62673e+04 -2.60415e+03 -2.59694e+05 6.19156e+02 -1.44943e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55452e+04 -8.93979e+04 1.45664e+06 2.97310e+02 -2.25051e+02 Constr. rmsd 2.93016e-06 DD step 40592999 vol min/aver 0.324 load imb.: force 9.4% pme mesh/force 1.104 Step Time 40593000 81186.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58275e+03 2.43994e+04 1.77350e+04 1.94883e+02 3.34883e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61409e+04 -2.41286e+03 -2.59529e+05 6.32039e+02 -1.44908e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54554e+04 -8.94523e+04 1.45665e+06 2.96829e+02 1.27978e+02 Constr. rmsd 3.21847e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40593999 vol min/aver 0.332! load imb.: force 9.5% pme mesh/force 1.124 Step Time 40594000 81188.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41609e+03 2.42285e+04 1.78085e+04 2.05242e+02 3.44924e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59558e+04 -2.09211e+03 -2.59182e+05 6.10597e+02 -1.44600e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48086e+04 -8.97915e+04 1.45665e+06 2.93367e+02 3.11207e+02 Constr. rmsd 3.04074e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40594999 vol min/aver 0.348! load imb.: force 12.9% pme mesh/force 1.081 Step Time 40595000 81190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57658e+03 2.42288e+04 1.79561e+04 2.04633e+02 3.36131e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62447e+04 -1.82639e+03 -2.60008e+05 6.12942e+02 -1.44649e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51730e+04 -8.94765e+04 1.45670e+06 2.95318e+02 3.11675e+02 Constr. rmsd 2.99128e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40595999 vol min/aver 0.368! load imb.: force 10.0% pme mesh/force 1.079 Step Time 40596000 81192.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42190e+03 2.42371e+04 1.80072e+04 1.87842e+02 3.46966e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61767e+04 -2.03096e+03 -2.59692e+05 6.71122e+02 -1.44551e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49209e+04 -8.96303e+04 1.45681e+06 2.93968e+02 1.98407e+02 Constr. rmsd 2.91884e-06 DD step 40596999 vol min/aver 0.340 load imb.: force 9.2% pme mesh/force 1.074 Step Time 40597000 81194.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53075e+03 2.42197e+04 1.80331e+04 1.52678e+02 3.39309e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62237e+04 -2.52962e+03 -2.59234e+05 6.07452e+02 -1.44604e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45719e+04 -9.00317e+04 1.45687e+06 2.92100e+02 -1.16016e+02 Constr. rmsd 2.98578e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40597999 vol min/aver 0.359! load imb.: force 11.3% pme mesh/force 1.072 Step Time 40598000 81196.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28949e+03 2.44881e+04 1.80119e+04 1.51250e+02 3.52481e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59383e+04 -2.05585e+03 -2.59441e+05 5.96254e+02 -1.44497e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47583e+04 -8.97383e+04 1.45697e+06 2.93098e+02 4.69500e+02 Constr. rmsd 2.94212e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40598999 vol min/aver 0.331! load imb.: force 11.4% pme mesh/force 1.045 Step Time 40599000 81198.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58273e+03 2.42863e+04 1.79681e+04 1.77234e+02 3.53892e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61265e+04 -2.85160e+03 -2.59427e+05 6.48644e+02 -1.44951e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52233e+04 -8.97272e+04 1.45704e+06 2.95587e+02 -1.47842e+02 Constr. rmsd 2.84239e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40599999 vol min/aver 0.346! load imb.: force 10.7% pme mesh/force 1.069 Step Time 40600000 81200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40811e+03 2.45075e+04 1.78495e+04 1.83122e+02 3.46350e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61780e+04 -1.76945e+03 -2.60693e+05 6.42981e+02 -1.45230e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48883e+04 -9.03416e+04 1.45697e+06 2.93794e+02 6.05723e+01 Constr. rmsd 2.96719e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40600999 vol min/aver 0.344! load imb.: force 7.6% pme mesh/force 1.091 Step Time 40601000 81202.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44474e+03 2.44112e+04 1.77770e+04 1.87751e+02 3.41356e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58606e+04 -2.05555e+03 -2.59859e+05 6.41336e+02 -1.45179e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51318e+04 -9.00470e+04 1.45727e+06 2.95097e+02 -2.23104e+02 Constr. rmsd 3.03369e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40601999 vol min/aver 0.330! load imb.: force 11.6% pme mesh/force 1.093 Step Time 40602000 81204.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63380e+03 2.42030e+04 1.78498e+04 1.85368e+02 3.43229e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61720e+04 -2.02205e+03 -2.60144e+05 5.93521e+02 -1.45096e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47182e+04 -9.03783e+04 1.45719e+06 2.92883e+02 -8.21363e+01 Constr. rmsd 3.02525e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40602999 vol min/aver 0.336! load imb.: force 9.4% pme mesh/force 1.077 Step Time 40603000 81206.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48700e+03 2.40730e+04 1.78713e+04 2.08057e+02 3.42014e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59260e+04 -2.64623e+03 -2.59283e+05 6.54318e+02 -1.45290e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50343e+04 -9.02553e+04 1.45701e+06 2.94575e+02 -2.57164e+02 Constr. rmsd 3.00962e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40603999 vol min/aver 0.332! load imb.: force 8.6% pme mesh/force 1.087 Step Time 40604000 81208.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41686e+03 2.44422e+04 1.79709e+04 2.19643e+02 3.50493e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62081e+04 -1.66453e+03 -2.60611e+05 6.17546e+02 -1.44895e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47570e+04 -9.01382e+04 1.45717e+06 2.93091e+02 6.76146e+01 Constr. rmsd 2.97470e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40604999 vol min/aver 0.308! load imb.: force 10.6% pme mesh/force 1.111 Step Time 40605000 81210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33329e+03 2.42053e+04 1.78689e+04 1.62586e+02 3.38888e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62165e+04 -2.46474e+03 -2.59244e+05 6.55475e+02 -1.44877e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56141e+04 -8.92633e+04 1.45716e+06 2.97679e+02 6.03085e+01 Constr. rmsd 3.01549e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40605999 vol min/aver 0.291! load imb.: force 13.0% pme mesh/force 1.092 Step Time 40606000 81212.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44840e+03 2.43770e+04 1.80780e+04 1.73193e+02 3.43776e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61443e+04 -1.92423e+03 -2.59497e+05 6.85773e+02 -1.44077e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47961e+04 -8.92809e+04 1.45730e+06 2.93300e+02 1.02602e+02 Constr. rmsd 2.96649e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40606999 vol min/aver 0.312! load imb.: force 14.9% pme mesh/force 1.115 Step Time 40607000 81214.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38008e+03 2.41976e+04 1.78857e+04 1.96638e+02 3.41689e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61675e+04 -2.37499e+03 -2.59620e+05 6.28493e+02 -1.45122e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51671e+04 -8.99554e+04 1.45724e+06 2.95286e+02 -2.77272e+02 Constr. rmsd 3.05595e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40607999 vol min/aver 0.322! load imb.: force 12.8% pme mesh/force 1.096 Step Time 40608000 81216.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39439e+03 2.45459e+04 1.78334e+04 1.98914e+02 3.55999e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63993e+04 -1.92844e+03 -2.60012e+05 6.26454e+02 -1.44382e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46400e+04 -8.97419e+04 1.45732e+06 2.92465e+02 1.35273e+02 Constr. rmsd 2.95811e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40608999 vol min/aver 0.347! load imb.: force 9.0% pme mesh/force 1.082 Step Time 40609000 81218.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55127e+03 2.42922e+04 1.79782e+04 1.80132e+02 3.34117e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63215e+04 -1.80858e+03 -2.60267e+05 6.20639e+02 -1.44791e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55296e+04 -8.92610e+04 1.45730e+06 2.97226e+02 9.14623e+01 Constr. rmsd 2.93149e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40609999 vol min/aver 0.359! load imb.: force 9.4% pme mesh/force 1.118 Step Time 40610000 81220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63388e+03 2.43078e+04 1.78707e+04 2.07317e+02 3.46056e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64479e+04 -2.59704e+03 -2.58953e+05 6.52566e+02 -1.43969e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51780e+04 -8.87910e+04 1.45721e+06 2.95344e+02 -5.85175e+01 Constr. rmsd 2.89573e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40610999 vol min/aver 0.342! load imb.: force 10.3% pme mesh/force 1.107 Step Time 40611000 81222.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54769e+03 2.46290e+04 1.78714e+04 1.74961e+02 3.45007e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64786e+04 -2.74883e+03 -2.58670e+05 6.46973e+02 -1.43620e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56481e+04 -8.79716e+04 1.45730e+06 2.97860e+02 -4.20923e+02 Constr. rmsd 3.05201e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40611999 vol min/aver 0.302! load imb.: force 11.2% pme mesh/force 1.100 Step Time 40612000 81224.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41594e+03 2.43182e+04 1.76691e+04 1.90147e+02 3.37329e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61180e+04 -2.21362e+03 -2.59153e+05 6.15207e+02 -1.44667e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53165e+04 -8.93504e+04 1.45726e+06 2.96085e+02 8.78975e+01 Constr. rmsd 2.99948e-06 DD step 40612999 vol min/aver 0.324 load imb.: force 9.4% pme mesh/force 1.103 Step Time 40613000 81226.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43514e+03 2.41868e+04 1.77112e+04 2.05281e+02 3.48951e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65631e+04 -2.42059e+03 -2.59372e+05 6.29961e+02 -1.44572e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50911e+04 -8.94805e+04 1.45732e+06 2.94879e+02 -6.39312e+01 Constr. rmsd 2.96628e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40613999 vol min/aver 0.315! load imb.: force 9.3% pme mesh/force 1.104 Step Time 40614000 81228.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59590e+03 2.42919e+04 1.77421e+04 2.06828e+02 3.39756e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62657e+04 -2.45773e+03 -2.58662e+05 6.32324e+02 -1.43987e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46746e+04 -8.93126e+04 1.45745e+06 2.92650e+02 2.28776e+02 Constr. rmsd 3.12212e-06 DD step 40614999 vol min/aver 0.309 load imb.: force 8.1% pme mesh/force 1.102 Step Time 40615000 81230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41523e+03 2.41789e+04 1.79601e+04 1.77047e+02 3.50814e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64616e+04 -2.68334e+03 -2.59510e+05 6.58730e+02 -1.44833e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44394e+04 -9.03940e+04 1.45763e+06 2.91391e+02 6.49953e+02 Constr. rmsd 3.07002e-06 DD step 40615999 vol min/aver 0.315 load imb.: force 9.7% pme mesh/force 1.075 Step Time 40616000 81232.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57732e+03 2.44863e+04 1.79213e+04 2.09696e+02 3.36088e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62643e+04 -2.11473e+03 -2.59912e+05 6.66037e+02 -1.44541e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45441e+04 -8.99971e+04 1.45766e+06 2.91952e+02 -4.73265e+00 Constr. rmsd 2.91107e-06 DD step 40616999 vol min/aver 0.326 load imb.: force 9.9% pme mesh/force 1.054 Step Time 40617000 81234.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51409e+03 2.44791e+04 1.78694e+04 1.84178e+02 3.40902e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63447e+04 -2.66099e+03 -2.58941e+05 6.84163e+02 -1.44118e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53024e+04 -8.88153e+04 1.45757e+06 2.96010e+02 1.71502e+02 Constr. rmsd 3.08390e-06 DD step 40617999 vol min/aver 0.339 load imb.: force 11.7% pme mesh/force 1.087 Step Time 40618000 81236.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.79836e+03 2.46344e+04 1.77957e+04 1.82256e+02 3.37319e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61568e+04 -2.19911e+03 -2.58536e+05 6.56547e+02 -1.43138e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56270e+04 -8.75108e+04 1.45747e+06 2.97748e+02 -2.76937e+02 Constr. rmsd 2.94396e-06 DD step 40618999 vol min/aver 0.308 load imb.: force 9.5% pme mesh/force 1.102 Step Time 40619000 81238.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48801e+03 2.47040e+04 1.79737e+04 1.68170e+02 3.36900e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62124e+04 -2.29816e+03 -2.59500e+05 6.01685e+02 -1.44281e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55546e+04 -8.87263e+04 1.45762e+06 2.97360e+02 -1.19508e+02 Constr. rmsd 2.98777e-06 DD step 40619999 vol min/aver 0.306 load imb.: force 13.6% pme mesh/force 1.068 Step Time 40620000 81240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49595e+03 2.44358e+04 1.79915e+04 2.06233e+02 3.49023e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63072e+04 -2.49649e+03 -2.58878e+05 6.41466e+02 -1.43806e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54426e+04 -8.83632e+04 1.45788e+06 2.96761e+02 2.20508e+02 Constr. rmsd 3.02469e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40620999 vol min/aver 0.310! load imb.: force 13.2% pme mesh/force 1.102 Step Time 40621000 81242.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41307e+03 2.45626e+04 1.78086e+04 2.08904e+02 3.52716e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63857e+04 -2.43103e+03 -2.59160e+05 6.24192e+02 -1.44060e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54905e+04 -8.85699e+04 1.45796e+06 2.97017e+02 -5.49597e+01 Constr. rmsd 3.00814e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40621999 vol min/aver 0.319! load imb.: force 11.5% pme mesh/force 1.047 Step Time 40622000 81244.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47105e+03 2.42476e+04 1.78644e+04 1.59670e+02 3.45406e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63139e+04 -2.40395e+03 -2.59715e+05 6.35843e+02 -1.44972e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53865e+04 -8.95860e+04 1.45795e+06 2.96460e+02 -4.47938e+02 Constr. rmsd 3.10863e-06 DD step 40622999 vol min/aver 0.332 load imb.: force 9.7% pme mesh/force 1.105 Step Time 40623000 81246.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58288e+03 2.42557e+04 1.79114e+04 2.00110e+02 3.47974e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63187e+04 -1.74144e+03 -2.60382e+05 6.09698e+02 -1.44765e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58540e+04 -8.89112e+04 1.45796e+06 2.98963e+02 3.25492e+02 Constr. rmsd 2.99384e-06 DD step 40623999 vol min/aver 0.307 load imb.: force 10.2% pme mesh/force 1.116 Step Time 40624000 81248.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34456e+03 2.40315e+04 1.79078e+04 1.75847e+02 3.41659e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65406e+04 -1.55398e+03 -2.60100e+05 6.11873e+02 -1.44626e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49448e+04 -8.96809e+04 1.45791e+06 2.94096e+02 -1.38643e+02 Constr. rmsd 2.97282e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40624999 vol min/aver 0.319! load imb.: force 11.1% pme mesh/force 1.079 Step Time 40625000 81250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56551e+03 2.44210e+04 1.79072e+04 1.99659e+02 3.52849e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63406e+04 -2.44940e+03 -2.59147e+05 6.09650e+02 -1.44024e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52863e+04 -8.87379e+04 1.45806e+06 2.95924e+02 2.91028e+02 Constr. rmsd 2.93054e-06 DD step 40625999 vol min/aver 0.333 load imb.: force 11.8% pme mesh/force 1.082 Step Time 40626000 81252.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61371e+03 2.41867e+04 1.80367e+04 1.46960e+02 3.53045e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65446e+04 -2.53167e+03 -2.59099e+05 6.11461e+02 -1.43960e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50351e+04 -8.89248e+04 1.45806e+06 2.94580e+02 -1.50339e+02 Constr. rmsd 2.99421e-06 DD step 40626999 vol min/aver 0.352 load imb.: force 13.1% pme mesh/force 1.091 Step Time 40627000 81254.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60682e+03 2.40812e+04 1.79648e+04 1.83060e+02 3.53417e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63546e+04 -2.23668e+03 -2.59548e+05 6.19423e+02 -1.44441e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54259e+04 -8.90149e+04 1.45811e+06 2.96671e+02 -4.72087e+02 Constr. rmsd 3.11468e-06 DD step 40627999 vol min/aver 0.333 load imb.: force 9.4% pme mesh/force 1.090 Step Time 40628000 81256.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39697e+03 2.44927e+04 1.77821e+04 1.63801e+02 3.40055e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61654e+04 -1.75034e+03 -2.59705e+05 6.36936e+02 -1.44417e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59909e+04 -8.84260e+04 1.45811e+06 2.99695e+02 6.27804e+02 Constr. rmsd 3.15866e-06 DD step 40628999 vol min/aver 0.326 load imb.: force 9.6% pme mesh/force 1.086 Step Time 40629000 81258.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51911e+03 2.42549e+04 1.79281e+04 2.08327e+02 3.45311e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63151e+04 -2.52170e+03 -2.59289e+05 6.19217e+02 -1.44513e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50757e+04 -8.94375e+04 1.45806e+06 2.94797e+02 -6.52911e+01 Constr. rmsd 2.97450e-06 DD step 40629999 vol min/aver 0.324 load imb.: force 10.7% pme mesh/force 1.099 Step Time 40630000 81260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50438e+03 2.41526e+04 1.79062e+04 1.65822e+02 3.45927e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60311e+04 -2.37300e+03 -2.59081e+05 6.39090e+02 -1.44595e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54112e+04 -8.91839e+04 1.45809e+06 2.96593e+02 -1.87548e+02 Constr. rmsd 2.92085e-06 DD step 40630999 vol min/aver 0.347 load imb.: force 10.8% pme mesh/force 1.065 Step Time 40631000 81262.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45547e+03 2.43934e+04 1.78645e+04 1.47767e+02 3.53479e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63314e+04 -2.39807e+03 -2.59483e+05 5.98516e+02 -1.44555e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52008e+04 -8.93542e+04 1.45833e+06 2.95466e+02 3.19839e+02 Constr. rmsd 2.93976e-06 DD step 40631999 vol min/aver 0.348 load imb.: force 12.8% pme mesh/force 1.088 Step Time 40632000 81264.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71671e+03 2.46105e+04 1.79781e+04 1.80784e+02 3.41635e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63684e+04 -2.40305e+03 -2.59460e+05 6.68370e+02 -1.43924e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56062e+04 -8.83177e+04 1.45831e+06 2.97636e+02 1.15018e+02 Constr. rmsd 2.94914e-06 DD step 40632999 vol min/aver 0.315 load imb.: force 10.5% pme mesh/force 1.102 Step Time 40633000 81266.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48349e+03 2.46037e+04 1.77170e+04 1.96020e+02 3.37805e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62056e+04 -2.74103e+03 -2.58495e+05 6.11926e+02 -1.44041e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56472e+04 -8.83933e+04 1.45839e+06 2.97856e+02 1.62548e+02 Constr. rmsd 3.12891e-06 DD step 40633999 vol min/aver 0.316 load imb.: force 12.5% pme mesh/force 1.085 Step Time 40634000 81268.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41721e+03 2.43871e+04 1.77829e+04 2.16195e+02 3.41447e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62352e+04 -2.67836e+03 -2.59020e+05 6.22858e+02 -1.44623e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56597e+04 -8.89628e+04 1.45862e+06 2.97923e+02 -1.62675e+02 Constr. rmsd 3.07303e-06 DD step 40634999 vol min/aver 0.332 load imb.: force 10.2% pme mesh/force 1.118 Step Time 40635000 81270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33966e+03 2.43132e+04 1.78399e+04 1.86660e+02 3.40056e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63725e+04 -2.33444e+03 -2.59402e+05 6.83778e+02 -1.44600e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53324e+04 -8.92677e+04 1.45857e+06 2.96171e+02 4.18621e+02 Constr. rmsd 3.01214e-06 DD step 40635999 vol min/aver 0.343 load imb.: force 9.6% pme mesh/force 1.096 Step Time 40636000 81272.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49334e+03 2.37658e+04 1.77183e+04 1.91291e+02 3.45318e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65166e+04 -2.22805e+03 -2.60341e+05 6.34405e+02 -1.45797e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46159e+04 -9.11806e+04 1.45876e+06 2.92336e+02 4.32896e+02 Constr. rmsd 3.01505e-06 DD step 40636999 vol min/aver 0.368 load imb.: force 12.2% pme mesh/force 1.039 Step Time 40637000 81274.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51492e+03 2.43707e+04 1.78459e+04 1.72264e+02 3.33966e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62424e+04 -2.32601e+03 -2.59625e+05 6.24805e+02 -1.44840e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55869e+04 -8.92534e+04 1.45860e+06 2.97533e+02 2.62203e+02 Constr. rmsd 3.08820e-06 DD step 40637999 vol min/aver 0.357 load imb.: force 8.5% pme mesh/force 1.066 Step Time 40638000 81276.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32746e+03 2.42218e+04 1.78011e+04 1.95769e+02 3.43124e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63390e+04 -2.64931e+03 -2.59723e+05 6.38136e+02 -1.45418e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51988e+04 -9.02187e+04 1.45877e+06 2.95456e+02 5.73920e+02 Constr. rmsd 2.76825e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40638999 vol min/aver 0.347! load imb.: force 10.6% pme mesh/force 1.074 Step Time 40639000 81278.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.78591e+03 2.40682e+04 1.77737e+04 1.65218e+02 3.45063e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64897e+04 -2.38744e+03 -2.59798e+05 6.39003e+02 -1.44814e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47761e+04 -9.00375e+04 1.45873e+06 2.93193e+02 -1.75493e+01 Constr. rmsd 2.82023e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40639999 vol min/aver 0.358! load imb.: force 10.0% pme mesh/force 1.036 Step Time 40640000 81280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44772e+03 2.48500e+04 1.78950e+04 2.00205e+02 3.39599e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61566e+04 -1.79983e+03 -2.59894e+05 6.05247e+02 -1.44143e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52227e+04 -8.89200e+04 1.45872e+06 2.95584e+02 2.19183e+02 Constr. rmsd 2.97133e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 40640999 vol min/aver 0.369! load imb.: force 8.6% pme mesh/force 1.114 Step Time 40641000 81282.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63492e+03 2.42691e+04 1.79369e+04 1.78879e+02 3.47360e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60697e+04 -1.91268e+03 -2.59956e+05 6.11015e+02 -1.44694e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51717e+04 -8.95228e+04 1.45878e+06 2.95311e+02 3.33861e+02 Constr. rmsd 2.95018e-06 DD step 40641999 vol min/aver 0.353 load imb.: force 12.1% pme mesh/force 1.075 Step Time 40642000 81284.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65043e+03 2.46751e+04 1.80532e+04 1.50708e+02 3.49079e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61825e+04 -2.33413e+03 -2.59215e+05 6.30441e+02 -1.43716e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61266e+04 -8.75895e+04 1.45882e+06 3.00422e+02 2.17786e+02 Constr. rmsd 3.18323e-06 DD step 40642999 vol min/aver 0.337 load imb.: force 8.1% pme mesh/force 1.074 Step Time 40643000 81286.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40657e+03 2.47100e+04 1.78517e+04 2.00135e+02 3.38603e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63674e+04 -2.32654e+03 -2.59099e+05 6.26217e+02 -1.43877e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60263e+04 -8.78508e+04 1.45880e+06 2.99885e+02 6.70999e+01 Constr. rmsd 2.98462e-06 DD step 40643999 vol min/aver 0.342 load imb.: force 12.9% pme mesh/force 1.043 Step Time 40644000 81288.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59289e+03 2.44399e+04 1.78853e+04 2.04228e+02 3.38915e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61989e+04 -2.49702e+03 -2.58866e+05 6.29007e+02 -1.44024e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54088e+04 -8.86148e+04 1.45894e+06 2.96580e+02 -1.01633e+02 Constr. rmsd 3.08312e-06 DD step 40644999 vol min/aver 0.339 load imb.: force 8.9% pme mesh/force 1.072 Step Time 40645000 81290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48868e+03 2.43344e+04 1.79102e+04 2.17542e+02 3.35810e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59048e+04 -2.41871e+03 -2.59561e+05 6.41396e+02 -1.45125e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56924e+04 -8.94324e+04 1.45877e+06 2.98098e+02 1.87810e+01 Constr. rmsd 3.04757e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40645999 vol min/aver 0.308! load imb.: force 11.4% pme mesh/force 1.051 Step Time 40646000 81292.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46413e+03 2.44687e+04 1.79410e+04 1.92563e+02 3.41446e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61489e+04 -2.89184e+03 -2.58006e+05 6.30976e+02 -1.43637e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49590e+04 -8.86776e+04 1.45871e+06 2.94172e+02 -7.16716e+01 Constr. rmsd 2.98120e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40646999 vol min/aver 0.313! load imb.: force 7.9% pme mesh/force 1.096 Step Time 40647000 81294.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63262e+03 2.47186e+04 1.80217e+04 2.22712e+02 3.50527e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62939e+04 -2.51142e+03 -2.58853e+05 6.14971e+02 -1.43355e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59934e+04 -8.73615e+04 1.45870e+06 2.99709e+02 -2.71893e+02 Constr. rmsd 3.05501e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40647999 vol min/aver 0.328! load imb.: force 13.8% pme mesh/force 1.127 Step Time 40648000 81296.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65054e+03 2.42320e+04 1.79042e+04 2.02282e+02 3.45701e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64497e+04 -3.07925e+03 -2.57698e+05 6.08943e+02 -1.43273e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54200e+04 -8.78526e+04 1.45881e+06 2.96640e+02 -4.30703e+02 Constr. rmsd 3.08220e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40648999 vol min/aver 0.318! load imb.: force 9.2% pme mesh/force 1.109 Step Time 40649000 81298.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55281e+03 2.44066e+04 1.78939e+04 2.03363e+02 3.38410e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61473e+04 -1.82125e+03 -2.59461e+05 6.14783e+02 -1.44080e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58715e+04 -8.82080e+04 1.45882e+06 2.99056e+02 1.41129e+01 Constr. rmsd 3.06023e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40649999 vol min/aver 0.318! load imb.: force 9.6% pme mesh/force 1.047 Step Time 40650000 81300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45928e+03 2.44503e+04 1.78609e+04 1.97109e+02 3.47953e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63301e+04 -1.98717e+03 -2.59517e+05 6.26144e+02 -1.44101e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57450e+04 -8.83559e+04 1.45883e+06 2.98379e+02 3.56497e+02 Constr. rmsd 3.10571e-06 DD step 40650999 vol min/aver 0.328 load imb.: force 10.3% pme mesh/force 1.084 Step Time 40651000 81302.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46267e+03 2.45843e+04 1.77405e+04 1.49674e+02 3.43169e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64750e+04 -2.34917e+03 -2.59448e+05 6.28609e+02 -1.44325e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59774e+04 -8.83475e+04 1.45903e+06 2.99623e+02 4.51149e+02 Constr. rmsd 2.99826e-06 DD step 40651999 vol min/aver 0.301 load imb.: force 9.5% pme mesh/force 1.076 Step Time 40652000 81304.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49672e+03 2.42755e+04 1.76727e+04 1.76014e+02 3.37280e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62931e+04 -2.11261e+03 -2.59798e+05 6.36099e+02 -1.44988e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57344e+04 -8.92537e+04 1.45908e+06 2.98322e+02 -5.74538e+01 Constr. rmsd 2.99324e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40652999 vol min/aver 0.333! load imb.: force 15.3% pme mesh/force 1.122 Step Time 40653000 81306.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56074e+03 2.45223e+04 1.78099e+04 1.71344e+02 3.50199e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63983e+04 -2.44656e+03 -2.59080e+05 6.16662e+02 -1.43945e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56324e+04 -8.83130e+04 1.45914e+06 2.97777e+02 -9.33461e+01 Constr. rmsd 2.95949e-06 DD step 40653999 vol min/aver 0.338 load imb.: force 8.0% pme mesh/force 1.133 Step Time 40654000 81308.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58548e+03 2.43011e+04 1.78238e+04 1.80875e+02 3.47452e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62786e+04 -2.37286e+03 -2.59046e+05 6.02453e+02 -1.44172e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54307e+04 -8.87418e+04 1.45897e+06 2.96697e+02 -2.46554e+02 Constr. rmsd 2.95709e-06 DD step 40654999 vol min/aver 0.335 load imb.: force 13.3% pme mesh/force 1.114 Step Time 40655000 81310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70425e+03 2.41517e+04 1.78193e+04 1.91511e+02 3.36076e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62454e+04 -2.14991e+03 -2.59363e+05 6.37291e+02 -1.44403e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49662e+04 -8.94367e+04 1.45894e+06 2.94210e+02 -3.33399e+02 Constr. rmsd 2.95617e-06 DD step 40655999 vol min/aver 0.346 load imb.: force 12.8% pme mesh/force 1.060 Step Time 40656000 81312.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60344e+03 2.44697e+04 1.77904e+04 1.72290e+02 3.50298e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62178e+04 -2.26865e+03 -2.58911e+05 6.41138e+02 -1.43782e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51298e+04 -8.86525e+04 1.45914e+06 2.95086e+02 3.24723e+01 Constr. rmsd 2.96965e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40656999 vol min/aver 0.360! load imb.: force 13.5% pme mesh/force 1.081 Step Time 40657000 81314.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47590e+03 2.46498e+04 1.78074e+04 2.09598e+02 3.43751e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62993e+04 -2.69869e+03 -2.58623e+05 5.61768e+02 -1.43880e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54449e+04 -8.84354e+04 1.45914e+06 2.96773e+02 -1.62529e+02 Constr. rmsd 3.07553e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40657999 vol min/aver 0.346! load imb.: force 10.6% pme mesh/force 1.074 Step Time 40658000 81316.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46117e+03 2.45315e+04 1.77504e+04 1.76062e+02 3.33798e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61617e+04 -2.20109e+03 -2.58926e+05 6.26844e+02 -1.44081e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55603e+04 -8.85207e+04 1.45915e+06 2.97391e+02 -2.58302e+02 Constr. rmsd 3.10497e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40658999 vol min/aver 0.358! load imb.: force 9.3% pme mesh/force 1.072 Step Time 40659000 81318.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59504e+03 2.46634e+04 1.79563e+04 1.56908e+02 3.49153e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60071e+04 -3.32753e+03 -2.57567e+05 6.46107e+02 -1.43378e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54009e+04 -8.79769e+04 1.45923e+06 2.96537e+02 -8.16462e+01 Constr. rmsd 3.00316e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40659999 vol min/aver 0.354! load imb.: force 9.1% pme mesh/force 1.093 Step Time 40660000 81320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41550e+03 2.42259e+04 1.78752e+04 2.07954e+02 3.37189e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62153e+04 -2.72962e+03 -2.58675e+05 6.02671e+02 -1.44490e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53700e+04 -8.91203e+04 1.45949e+06 2.96372e+02 -4.10545e+01 Constr. rmsd 2.97078e-06 DD step 40660999 vol min/aver 0.352 load imb.: force 12.5% pme mesh/force 1.061 Step Time 40661000 81322.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50330e+03 2.43756e+04 1.79200e+04 2.10515e+02 3.44976e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63632e+04 -2.46567e+03 -2.59289e+05 5.71073e+02 -1.44361e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48317e+04 -8.95295e+04 1.45942e+06 2.93491e+02 1.28773e+02 Constr. rmsd 2.88185e-06 DD step 40661999 vol min/aver 0.360 load imb.: force 11.0% pme mesh/force 1.106 Step Time 40662000 81324.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41644e+03 2.43291e+04 1.80277e+04 1.59072e+02 3.46350e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63580e+04 -2.74363e+03 -2.59229e+05 6.33903e+02 -1.44585e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53075e+04 -8.92770e+04 1.45952e+06 2.96038e+02 -3.89074e+02 Constr. rmsd 3.04356e-06 DD step 40662999 vol min/aver 0.357 load imb.: force 11.8% pme mesh/force 1.082 Step Time 40663000 81326.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44172e+03 2.41060e+04 1.79889e+04 1.70095e+02 3.39069e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62797e+04 -2.84487e+03 -2.58958e+05 6.08157e+02 -1.44818e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57039e+04 -8.91139e+04 1.45930e+06 2.98159e+02 -1.33280e+02 Constr. rmsd 3.08223e-06 DD step 40663999 vol min/aver 0.352 load imb.: force 10.4% pme mesh/force 1.083 Step Time 40664000 81328.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43023e+03 2.38927e+04 1.79164e+04 2.12105e+02 3.43696e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64903e+04 -1.21277e+03 -2.60234e+05 6.32424e+02 -1.44436e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54392e+04 -8.89968e+04 1.45946e+06 2.96742e+02 3.30518e+02 Constr. rmsd 3.07809e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40664999 vol min/aver 0.359! load imb.: force 9.4% pme mesh/force 1.088 Step Time 40665000 81330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58558e+03 2.39837e+04 1.77802e+04 1.73391e+02 3.38297e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65972e+04 -2.52880e+03 -2.59289e+05 6.12932e+02 -1.44702e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46150e+04 -9.00866e+04 1.45957e+06 2.92331e+02 1.46227e+02 Constr. rmsd 2.88749e-06 DD step 40665999 vol min/aver 0.367 load imb.: force 8.1% pme mesh/force 1.101 Step Time 40666000 81332.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56217e+03 2.45068e+04 1.77799e+04 2.10399e+02 3.42766e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63261e+04 -2.70973e+03 -2.58609e+05 6.34824e+02 -1.43871e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58542e+04 -8.80165e+04 1.45949e+06 2.98964e+02 -2.80532e+02 Constr. rmsd 3.09621e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40666999 vol min/aver 0.356! load imb.: force 12.5% pme mesh/force 1.096 Step Time 40667000 81334.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63863e+03 2.43942e+04 1.79646e+04 1.69416e+02 3.42618e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61711e+04 -2.22319e+03 -2.59032e+05 6.30393e+02 -1.43860e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61190e+04 -8.77412e+04 1.45949e+06 3.00381e+02 -3.01596e+01 Constr. rmsd 3.02329e-06 DD step 40667999 vol min/aver 0.374 load imb.: force 8.8% pme mesh/force 1.061 Step Time 40668000 81336.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60752e+03 2.44359e+04 1.77650e+04 1.98754e+02 3.51315e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63261e+04 -2.36061e+03 -2.59025e+05 5.90053e+02 -1.43949e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57538e+04 -8.81954e+04 1.45950e+06 2.98426e+02 3.62220e+02 Constr. rmsd 3.03756e-06 DD step 40668999 vol min/aver 0.362 load imb.: force 12.0% pme mesh/force 1.087 Step Time 40669000 81338.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46180e+03 2.46949e+04 1.76712e+04 1.90656e+02 3.42380e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63052e+04 -2.13691e+03 -2.59187e+05 6.47274e+02 -1.43929e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49351e+04 -8.89936e+04 1.45944e+06 2.94044e+02 9.40408e+01 Constr. rmsd 2.92567e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40669999 vol min/aver 0.368! load imb.: force 9.9% pme mesh/force 1.112 Step Time 40670000 81340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52815e+03 2.44669e+04 1.77914e+04 1.48940e+02 3.41048e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64081e+04 -1.78160e+03 -2.60006e+05 5.75313e+02 -1.44458e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52579e+04 -8.92001e+04 1.45949e+06 2.95772e+02 1.22379e+02 Constr. rmsd 2.89537e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40670999 vol min/aver 0.380! load imb.: force 10.5% pme mesh/force 1.130 Step Time 40671000 81342.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55995e+03 2.46268e+04 1.79622e+04 2.14076e+02 3.40628e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61241e+04 -2.23753e+03 -2.58697e+05 6.69526e+02 -1.43372e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59333e+04 -8.74386e+04 1.45941e+06 2.99387e+02 -2.85464e+02 Constr. rmsd 2.94839e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40671999 vol min/aver 0.364! load imb.: force 15.1% pme mesh/force 1.041 Step Time 40672000 81344.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61467e+03 2.41077e+04 1.80256e+04 1.86490e+02 3.43749e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62845e+04 -1.86331e+03 -2.59123e+05 6.02221e+02 -1.43728e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63229e+04 -8.74050e+04 1.45944e+06 3.01473e+02 -2.47584e+02 Constr. rmsd 3.15693e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 40672999 vol min/aver 0.362! load imb.: force 9.0% pme mesh/force 1.089 Step Time 40673000 81346.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61569e+03 2.45276e+04 1.77825e+04 1.67692e+02 3.42735e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62995e+04 -1.73888e+03 -2.58941e+05 6.75714e+02 -1.43184e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58685e+04 -8.73153e+04 1.45942e+06 2.99040e+02 -3.28530e+00 Constr. rmsd 3.03815e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 40673999 vol min/aver 0.368! load imb.: force 10.4% pme mesh/force 1.086 Step Time 40674000 81348.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50935e+03 2.43684e+04 1.79631e+04 2.20511e+02 3.35807e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59164e+04 -2.29174e+03 -2.58332e+05 6.59193e+02 -1.43628e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51214e+04 -8.85070e+04 1.45960e+06 2.95041e+02 4.64782e+00 Constr. rmsd 2.95438e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 40674999 vol min/aver 0.355! load imb.: force 11.0% pme mesh/force 1.092 Step Time 40675000 81350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59517e+03 2.45401e+04 1.82416e+04 1.84658e+02 3.47905e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61116e+04 -2.08302e+03 -2.59191e+05 6.35548e+02 -1.43486e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50652e+04 -8.84210e+04 1.45964e+06 2.94740e+02 4.10471e+02 Constr. rmsd 2.92535e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40675999 vol min/aver 0.363! load imb.: force 10.3% pme mesh/force 1.083 Step Time 40676000 81352.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50010e+03 2.40034e+04 1.80236e+04 1.73051e+02 3.45152e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63945e+04 -2.59078e+03 -2.59334e+05 6.47379e+02 -1.44732e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50221e+04 -8.97094e+04 1.45966e+06 2.94510e+02 -1.42944e+02 Constr. rmsd 2.96526e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40676999 vol min/aver 0.358! load imb.: force 13.0% pme mesh/force 1.080 Step Time 40677000 81354.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63689e+03 2.44125e+04 1.79411e+04 1.70729e+02 3.37643e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63735e+04 -1.88683e+03 -2.60029e+05 6.26470e+02 -1.44378e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51319e+04 -8.92459e+04 1.45979e+06 2.95098e+02 -3.70822e+02 Constr. rmsd 2.91457e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 40677999 vol min/aver 0.341! load imb.: force 9.9% pme mesh/force 1.078 Step Time 40678000 81356.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48332e+03 2.37921e+04 1.79571e+04 1.76523e+02 3.47096e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63030e+04 -1.83623e+03 -2.59487e+05 6.19019e+02 -1.44522e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57386e+04 -8.87829e+04 1.45969e+06 2.98345e+02 2.01679e+02 Constr. rmsd 3.17399e-06 DD step 40678999 vol min/aver 0.359 load imb.: force 11.0% pme mesh/force 1.075 Step Time 40679000 81358.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57286e+03 2.43736e+04 1.79335e+04 2.18933e+02 3.49402e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62281e+04 -2.61355e+03 -2.58487e+05 6.59773e+02 -1.43620e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52066e+04 -8.84135e+04 1.45980e+06 2.95497e+02 -2.62110e+02 Constr. rmsd 2.81441e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40679999 vol min/aver 0.372! load imb.: force 9.4% pme mesh/force 1.128 Step Time 40680000 81360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50156e+03 2.41355e+04 1.79965e+04 1.95816e+02 3.43401e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63102e+04 -1.47878e+03 -2.59820e+05 6.50278e+02 -1.44075e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53175e+04 -8.87576e+04 1.45987e+06 2.96091e+02 2.20505e+02 Constr. rmsd 3.04436e-06 DD step 40680999 vol min/aver 0.358 load imb.: force 8.9% pme mesh/force 1.119 Step Time 40681000 81362.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66911e+03 2.40452e+04 1.81428e+04 1.55274e+02 3.39452e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60560e+04 -2.93991e+03 -2.58417e+05 6.42501e+02 -1.44251e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51066e+04 -8.91443e+04 1.45994e+06 2.94962e+02 -2.78381e+02 Constr. rmsd 2.96989e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 40681999 vol min/aver 0.349! load imb.: force 11.3% pme mesh/force 1.096 Step Time 40682000 81364.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60350e+03 2.44978e+04 1.78382e+04 2.07469e+02 3.37828e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62635e+04 -2.11832e+03 -2.59448e+05 6.07091e+02 -1.44171e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54151e+04 -8.87557e+04 1.46011e+06 2.96613e+02 8.89948e+01 Constr. rmsd 3.05432e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40682999 vol min/aver 0.366! load imb.: force 9.1% pme mesh/force 1.099 Step Time 40683000 81366.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47301e+03 2.45474e+04 1.80563e+04 2.11699e+02 3.44646e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60789e+04 -2.43478e+03 -2.59164e+05 6.47970e+02 -1.44137e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49521e+04 -8.91848e+04 1.46004e+06 2.94135e+02 -1.63848e+02 Constr. rmsd 2.99832e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 40683999 vol min/aver 0.336! load imb.: force 10.1% pme mesh/force 1.099 Step Time 40684000 81368.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49748e+03 2.44859e+04 1.77335e+04 1.90330e+02 3.31331e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62322e+04 -2.49470e+03 -2.58534e+05 6.40914e+02 -1.43935e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56028e+04 -8.83320e+04 1.45996e+06 2.97618e+02 -1.99682e+02 Constr. rmsd 3.01662e-06 DD step 40684999 vol min/aver 0.341 load imb.: force 9.7% pme mesh/force 1.103 Step Time 40685000 81370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47746e+03 2.42658e+04 1.78457e+04 1.51164e+02 3.43935e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63451e+04 -2.22117e+03 -2.58954e+05 6.26305e+02 -1.44024e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53314e+04 -8.86925e+04 1.45999e+06 2.96165e+02 1.89881e+02 Constr. rmsd 2.90911e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 40685999 vol min/aver 0.329! load imb.: force 9.3% pme mesh/force 1.115 Step Time 40686000 81372.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46020e+03 2.44255e+04 1.76909e+04 1.84384e+02 3.44316e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62627e+04 -1.59057e+03 -2.59496e+05 6.66859e+02 -1.43953e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54070e+04 -8.85458e+04 1.45996e+06 2.96570e+02 2.29505e+02 Constr. rmsd 3.00841e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 40686999 vol min/aver 0.340! load imb.: force 11.6% pme mesh/force 1.026 Step Time 40687000 81374.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59457e+03 2.42975e+04 1.78425e+04 1.60088e+02 3.39712e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62709e+04 -1.72562e+03 -2.59157e+05 6.04578e+02 -1.43715e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54610e+04 -8.82540e+04 1.46001e+06 2.96859e+02 -5.51202e+01 Constr. rmsd 3.15507e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40687999 vol min/aver 0.353! load imb.: force 9.8% pme mesh/force 1.093 Step Time 40688000 81376.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25520e+03 2.44574e+04 1.80493e+04 1.88879e+02 3.46145e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60015e+04 -2.33926e+03 -2.58547e+05 6.27119e+02 -1.43846e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53705e+04 -8.84754e+04 1.46018e+06 2.96375e+02 -3.37421e+02 Constr. rmsd 3.13945e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40688999 vol min/aver 0.356! load imb.: force 10.1% pme mesh/force 1.118 Step Time 40689000 81378.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40573e+03 2.46780e+04 1.79527e+04 1.69373e+02 3.36774e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62699e+04 -2.32710e+03 -2.58732e+05 6.32903e+02 -1.43583e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55308e+04 -8.80525e+04 1.46012e+06 2.97233e+02 -2.15052e+02 Constr. rmsd 2.91069e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40689999 vol min/aver 0.334! load imb.: force 12.2% pme mesh/force 1.140 Step Time 40690000 81380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50944e+03 2.44093e+04 1.79667e+04 2.18161e+02 3.51611e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65537e+04 -1.84962e+03 -2.59196e+05 5.97362e+02 -1.43275e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58008e+04 -8.74737e+04 1.45995e+06 2.98678e+02 5.25982e+02 Constr. rmsd 2.91980e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40690999 vol min/aver 0.359! load imb.: force 10.9% pme mesh/force 1.120 Step Time 40691000 81382.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57161e+03 2.44525e+04 1.78675e+04 1.45154e+02 3.37929e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63531e+04 -1.72869e+03 -2.58997e+05 6.03975e+02 -1.43353e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48957e+04 -8.84571e+04 1.46005e+06 2.93833e+02 -5.61905e+02 Constr. rmsd 2.92046e-06 DD step 40691999 vol min/aver 0.349 load imb.: force 11.4% pme mesh/force 1.153 Step Time 40692000 81384.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40977e+03 2.47477e+04 1.78709e+04 2.08364e+02 3.38812e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64009e+04 -1.79143e+03 -2.59008e+05 6.08316e+02 -1.43165e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53034e+04 -8.78616e+04 1.46021e+06 2.96016e+02 -4.13817e+01 Constr. rmsd 3.02450e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40692999 vol min/aver 0.332! load imb.: force 8.7% pme mesh/force 1.117 Step Time 40693000 81386.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39987e+03 2.44645e+04 1.77937e+04 1.84616e+02 3.40357e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64277e+04 -2.20537e+03 -2.59448e+05 6.27402e+02 -1.44352e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58688e+04 -8.84835e+04 1.46038e+06 2.99042e+02 3.64991e+02 Constr. rmsd 3.07671e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40693999 vol min/aver 0.322! load imb.: force 10.2% pme mesh/force 1.114 Step Time 40694000 81388.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48071e+03 2.42880e+04 1.78485e+04 1.79666e+02 3.43369e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63690e+04 -1.80280e+03 -2.59701e+05 6.30161e+02 -1.44274e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53652e+04 -8.89089e+04 1.46038e+06 2.96346e+02 8.72377e+01 Constr. rmsd 3.14279e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40694999 vol min/aver 0.342! load imb.: force 9.6% pme mesh/force 1.137 Step Time 40695000 81390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69767e+03 2.45732e+04 1.79246e+04 1.84034e+02 3.33697e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64783e+04 -1.66047e+03 -2.59687e+05 6.62297e+02 -1.43490e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49939e+04 -8.84963e+04 1.46036e+06 2.94359e+02 -1.07640e+02 Constr. rmsd 3.04649e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40695999 vol min/aver 0.342! load imb.: force 10.6% pme mesh/force 1.086 Step Time 40696000 81392.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53539e+03 2.43678e+04 1.80735e+04 1.79144e+02 3.59393e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65653e+04 -1.89931e+03 -2.59405e+05 6.40971e+02 -1.43348e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54043e+04 -8.79439e+04 1.46044e+06 2.96555e+02 -6.41734e+01 Constr. rmsd 3.01247e-06 DD step 40696999 vol min/aver 0.345 load imb.: force 9.8% pme mesh/force 1.099 Step Time 40697000 81394.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39548e+03 2.45358e+04 1.81054e+04 1.92209e+02 3.39620e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64059e+04 -2.57158e+03 -2.58845e+05 6.29233e+02 -1.43756e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61226e+04 -8.76336e+04 1.46050e+06 3.00401e+02 -4.41466e+02 Constr. rmsd 2.91329e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40697999 vol min/aver 0.324! load imb.: force 11.1% pme mesh/force 1.065 Step Time 40698000 81396.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43526e+03 2.43062e+04 1.77646e+04 1.90617e+02 3.46756e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65912e+04 -2.41129e+03 -2.59472e+05 5.86739e+02 -1.44541e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56823e+04 -8.88585e+04 1.46053e+06 2.98044e+02 1.55443e+02 Constr. rmsd 3.03958e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40698999 vol min/aver 0.324! load imb.: force 10.1% pme mesh/force 1.082 Step Time 40699000 81398.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31891e+03 2.41824e+04 1.80351e+04 1.90190e+02 3.35227e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62377e+04 -2.46440e+03 -2.58866e+05 6.12238e+02 -1.44402e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51022e+04 -8.92995e+04 1.46051e+06 2.94938e+02 -5.33963e+02 Constr. rmsd 3.12201e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40699999 vol min/aver 0.344! load imb.: force 13.0% pme mesh/force 1.058 Step Time 40700000 81400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45455e+03 2.43051e+04 1.78559e+04 2.24548e+02 3.47976e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63021e+04 -2.77747e+03 -2.58896e+05 5.92314e+02 -1.44460e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50230e+04 -8.94366e+04 1.46060e+06 2.94515e+02 -7.98667e+01 Constr. rmsd 3.00665e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 40700999 vol min/aver 0.322! load imb.: force 9.6% pme mesh/force 1.101 Step Time 40701000 81402.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42900e+03 2.47217e+04 1.77375e+04 2.13587e+02 3.41546e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61960e+04 -1.94186e+03 -2.59364e+05 6.59781e+02 -1.43933e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51555e+04 -8.87773e+04 1.46056e+06 2.95224e+02 -4.64350e+02 Constr. rmsd 2.97067e-06 DD step 40701999 vol min/aver 0.322 load imb.: force 8.3% pme mesh/force 1.119 Step Time 40702000 81404.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50429e+03 2.43428e+04 1.79382e+04 1.79068e+02 3.42858e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63156e+04 -1.94639e+03 -2.59971e+05 5.83089e+02 -1.44626e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47206e+04 -8.99056e+04 1.46060e+06 2.92896e+02 -4.21700e+02 Constr. rmsd 2.99890e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40702999 vol min/aver 0.322! load imb.: force 12.4% pme mesh/force 1.112 Step Time 40703000 81406.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39958e+03 2.42107e+04 1.78186e+04 1.90796e+02 3.37069e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61665e+04 -1.98849e+03 -2.59334e+05 6.55294e+02 -1.44511e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45011e+04 -9.00096e+04 1.46060e+06 2.91721e+02 -1.88041e+02 Constr. rmsd 3.03076e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40703999 vol min/aver 0.318! load imb.: force 11.5% pme mesh/force 1.093 Step Time 40704000 81408.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44201e+03 2.47252e+04 1.77806e+04 1.79293e+02 3.37910e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62281e+04 -1.64990e+03 -2.59811e+05 6.36565e+02 -1.44090e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52571e+04 -8.88331e+04 1.46072e+06 2.95768e+02 -9.35733e+01 Constr. rmsd 3.02643e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 40704999 vol min/aver 0.323! load imb.: force 10.2% pme mesh/force 1.112 Step Time 40705000 81410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30521e+03 2.43419e+04 1.78909e+04 1.86820e+02 3.29692e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60706e+04 -1.99381e+03 -2.59385e+05 6.23179e+02 -1.44663e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54090e+04 -8.92541e+04 1.46076e+06 2.96581e+02 1.67394e+01 Constr. rmsd 2.97931e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40705999 vol min/aver 0.326! load imb.: force 8.8% pme mesh/force 1.069 Step Time 40706000 81412.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39209e+03 2.42575e+04 1.78976e+04 1.97333e+02 3.36212e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62545e+04 -2.06205e+03 -2.59504e+05 6.39927e+02 -1.44565e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45346e+04 -9.00300e+04 1.46082e+06 2.91900e+02 -5.58929e+02 Constr. rmsd 2.87185e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40706999 vol min/aver 0.332! load imb.: force 9.6% pme mesh/force 1.100 Step Time 40707000 81414.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33978e+03 2.46654e+04 1.76109e+04 2.09164e+02 3.41532e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59647e+04 -1.62815e+03 -2.59201e+05 6.30345e+02 -1.43993e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52175e+04 -8.87757e+04 1.46087e+06 2.95556e+02 5.16481e+02 Constr. rmsd 2.93415e-06 DD step 40707999 vol min/aver 0.349 load imb.: force 11.7% pme mesh/force 1.089 Step Time 40708000 81416.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58252e+03 2.41408e+04 1.79010e+04 1.60379e+02 3.47585e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59825e+04 -2.17658e+03 -2.58804e+05 6.54522e+02 -1.44083e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50381e+04 -8.90445e+04 1.46083e+06 2.94595e+02 1.06186e+02 Constr. rmsd 2.99508e-06 DD step 40708999 vol min/aver 0.339 load imb.: force 11.4% pme mesh/force 1.085 Step Time 40709000 81418.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52246e+03 2.43092e+04 1.78484e+04 1.72858e+02 3.48941e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60492e+04 -1.49119e+03 -2.59554e+05 6.48386e+02 -1.44005e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50549e+04 -8.89503e+04 1.46095e+06 2.94686e+02 5.94874e+02 Constr. rmsd 2.79402e-06 DD step 40709999 vol min/aver 0.344 load imb.: force 9.6% pme mesh/force 1.103 Step Time 40710000 81420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40080e+03 2.45971e+04 1.78941e+04 1.80989e+02 3.31209e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57657e+04 -1.68758e+03 -2.59145e+05 6.41599e+02 -1.44041e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51377e+04 -8.89029e+04 1.46087e+06 2.95128e+02 -3.54174e+01 Constr. rmsd 2.92919e-06 DD step 40710999 vol min/aver 0.354 load imb.: force 8.4% pme mesh/force 1.117 Step Time 40711000 81422.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53900e+03 2.42439e+04 1.80135e+04 2.15278e+02 3.45524e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58854e+04 -2.61430e+03 -2.58741e+05 6.56210e+02 -1.44347e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46217e+04 -8.97256e+04 1.46098e+06 2.92367e+02 -2.35220e+02 Constr. rmsd 3.03152e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40711999 vol min/aver 0.324! load imb.: force 10.5% pme mesh/force 1.051 Step Time 40712000 81424.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47119e+03 2.41531e+04 1.78750e+04 1.77669e+02 3.40866e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60494e+04 -1.24471e+03 -2.60311e+05 6.19429e+02 -1.44801e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52615e+04 -8.95396e+04 1.46099e+06 2.95791e+02 1.46350e+02 Constr. rmsd 3.08980e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40712999 vol min/aver 0.335! load imb.: force 10.6% pme mesh/force 1.052 Step Time 40713000 81426.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38795e+03 2.44827e+04 1.80005e+04 1.76161e+02 3.44262e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61136e+04 -1.45733e+03 -2.59347e+05 5.86119e+02 -1.43615e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55046e+04 -8.81104e+04 1.46107e+06 2.97092e+02 4.58905e+02 Constr. rmsd 3.04382e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40713999 vol min/aver 0.352! load imb.: force 10.4% pme mesh/force 1.103 Step Time 40714000 81428.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43720e+03 2.42762e+04 1.79187e+04 1.92916e+02 3.44504e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61283e+04 -1.96472e+03 -2.59543e+05 6.08727e+02 -1.44501e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53105e+04 -8.91905e+04 1.46118e+06 2.96054e+02 7.11478e+01 Constr. rmsd 2.99231e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40714999 vol min/aver 0.360! load imb.: force 9.6% pme mesh/force 1.067 Step Time 40715000 81430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44807e+03 2.42666e+04 1.79784e+04 1.90326e+02 3.42484e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60361e+04 -2.17337e+03 -2.59163e+05 6.32042e+02 -1.44360e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48538e+04 -8.95061e+04 1.46116e+06 2.93609e+02 -3.88461e+02 Constr. rmsd 2.97584e-06 DD step 40715999 vol min/aver 0.339 load imb.: force 8.3% pme mesh/force 1.089 Step Time 40716000 81432.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28977e+03 2.42723e+04 1.78108e+04 1.61902e+02 3.47420e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62520e+04 -2.04682e+03 -2.59910e+05 6.55597e+02 -1.45041e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47342e+04 -9.03066e+04 1.46139e+06 2.92969e+02 3.84229e+02 Constr. rmsd 2.93942e-06 DD step 40716999 vol min/aver 0.339 load imb.: force 11.3% pme mesh/force 1.064 Step Time 40717000 81434.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45739e+03 2.45450e+04 1.80020e+04 1.99291e+02 3.40597e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61731e+04 -2.41096e+03 -2.59691e+05 6.28396e+02 -1.44690e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52756e+04 -8.94149e+04 1.46151e+06 2.95867e+02 1.69619e+02 Constr. rmsd 2.81523e-06 DD step 40717999 vol min/aver 0.349 load imb.: force 12.1% pme mesh/force 1.083 Step Time 40718000 81436.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56763e+03 2.44372e+04 1.77829e+04 2.01557e+02 3.40722e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60431e+04 -1.79513e+03 -2.59543e+05 6.04840e+02 -1.44294e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54842e+04 -8.88095e+04 1.46150e+06 2.96983e+02 -4.90574e+00 Constr. rmsd 2.99396e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40718999 vol min/aver 0.303! load imb.: force 11.0% pme mesh/force 1.067 Step Time 40719000 81438.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41989e+03 2.44283e+04 1.78286e+04 1.69223e+02 3.41738e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60894e+04 -2.03375e+03 -2.59722e+05 6.10643e+02 -1.44792e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55131e+04 -8.92790e+04 1.46162e+06 2.97138e+02 6.29291e+01 Constr. rmsd 3.21450e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40719999 vol min/aver 0.314! load imb.: force 8.6% pme mesh/force 1.105 Step Time 40720000 81440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43483e+03 2.41977e+04 1.77920e+04 1.81170e+02 3.47694e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60434e+04 -1.43890e+03 -2.60433e+05 6.47011e+02 -1.45099e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54500e+04 -8.96489e+04 1.46159e+06 2.96800e+02 5.95066e+02 Constr. rmsd 2.94788e-06 DD step 40720999 vol min/aver 0.305 load imb.: force 11.1% pme mesh/force 1.060 Step Time 40721000 81442.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59391e+03 2.42471e+04 1.77115e+04 1.52019e+02 3.33436e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59656e+04 -1.86770e+03 -2.59435e+05 6.15488e+02 -1.44683e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53173e+04 -8.93658e+04 1.46152e+06 2.96090e+02 -9.19188e+01 Constr. rmsd 2.92397e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40721999 vol min/aver 0.332! load imb.: force 9.9% pme mesh/force 1.115 Step Time 40722000 81444.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.85480e+03 2.45141e+04 1.77981e+04 1.68504e+02 3.35163e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59893e+04 -1.41933e+03 -2.60130e+05 6.24703e+02 -1.44249e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52332e+04 -8.90153e+04 1.46150e+06 2.95640e+02 -1.89215e+02 Constr. rmsd 3.02917e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40722999 vol min/aver 0.326! load imb.: force 7.6% pme mesh/force 1.104 Step Time 40723000 81446.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39719e+03 2.44304e+04 1.78536e+04 1.74101e+02 3.42885e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62099e+04 -2.16500e+03 -2.59463e+05 6.13829e+02 -1.44520e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61392e+04 -8.83807e+04 1.46153e+06 3.00489e+02 2.08780e+02 Constr. rmsd 3.11133e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40723999 vol min/aver 0.324! load imb.: force 12.9% pme mesh/force 1.083 Step Time 40724000 81448.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64707e+03 2.47814e+04 1.77919e+04 1.77808e+02 3.29991e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63188e+04 -2.04830e+03 -2.60091e+05 6.06105e+02 -1.44516e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47251e+04 -8.97909e+04 1.46179e+06 2.92920e+02 -1.78504e+01 Constr. rmsd 2.96583e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40724999 vol min/aver 0.304! load imb.: force 8.9% pme mesh/force 1.065 Step Time 40725000 81450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47898e+03 2.44313e+04 1.78998e+04 2.29541e+02 3.42821e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60897e+04 -2.50594e+03 -2.59158e+05 6.17181e+02 -1.44489e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47550e+04 -8.97339e+04 1.46170e+06 2.93080e+02 -8.69547e+01 Constr. rmsd 2.99378e-06 DD step 40725999 vol min/aver 0.337 load imb.: force 10.6% pme mesh/force 1.095 Step Time 40726000 81452.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44832e+03 2.44794e+04 1.77639e+04 1.74015e+02 3.32607e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61161e+04 -2.59637e+03 -2.59038e+05 6.32026e+02 -1.44695e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55550e+04 -8.91399e+04 1.46168e+06 2.97362e+02 -3.03268e+02 Constr. rmsd 2.94203e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40726999 vol min/aver 0.342! load imb.: force 15.5% pme mesh/force 1.034 Step Time 40727000 81454.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59994e+03 2.42175e+04 1.77796e+04 1.85215e+02 3.35694e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58779e+04 -2.46074e+03 -2.58450e+05 6.12473e+02 -1.44281e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62584e+04 -8.80224e+04 1.46169e+06 3.01127e+02 -3.69777e+02 Constr. rmsd 3.01687e-06 DD step 40727999 vol min/aver 0.349 load imb.: force 8.9% pme mesh/force 1.091 Step Time 40728000 81456.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46155e+03 2.42981e+04 1.79193e+04 1.76591e+02 3.41638e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60847e+04 -2.52628e+03 -2.58732e+05 6.40423e+02 -1.44261e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49571e+04 -8.93043e+04 1.46179e+06 2.94162e+02 1.96858e+01 Constr. rmsd 3.01238e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40728999 vol min/aver 0.361! load imb.: force 12.7% pme mesh/force 1.060 Step Time 40729000 81458.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47644e+03 2.40819e+04 1.78491e+04 1.69250e+02 3.45503e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61817e+04 -2.04974e+03 -2.59136e+05 6.53542e+02 -1.44319e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49724e+04 -8.93466e+04 1.46176e+06 2.94244e+02 -7.06551e+01 Constr. rmsd 2.91990e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40729999 vol min/aver 0.338! load imb.: force 9.2% pme mesh/force 1.098 Step Time 40730000 81460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64621e+03 2.42159e+04 1.77432e+04 1.86650e+02 3.30306e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59724e+04 -1.48918e+03 -2.60128e+05 6.58408e+02 -1.44892e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49278e+04 -8.99638e+04 1.46178e+06 2.94005e+02 -4.72612e+02 Constr. rmsd 2.95556e-06 DD step 40730999 vol min/aver 0.330 load imb.: force 10.4% pme mesh/force 1.077 Step Time 40731000 81462.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46389e+03 2.45015e+04 1.78210e+04 1.87714e+02 3.40078e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59912e+04 -1.91079e+03 -2.59206e+05 6.40677e+02 -1.44110e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55643e+04 -8.85453e+04 1.46175e+06 2.97412e+02 -8.32011e+01 Constr. rmsd 3.09548e-06 DD step 40731999 vol min/aver 0.317 load imb.: force 12.8% pme mesh/force 1.062 Step Time 40732000 81464.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60898e+03 2.40934e+04 1.79748e+04 1.71527e+02 3.56106e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61364e+04 -2.29820e+03 -2.58461e+05 6.37622e+02 -1.43576e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57541e+04 -8.78215e+04 1.46180e+06 2.98428e+02 1.69498e+02 Constr. rmsd 3.08366e-06 DD step 40732999 vol min/aver 0.346 load imb.: force 9.2% pme mesh/force 1.126 Step Time 40733000 81466.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58407e+03 2.44211e+04 1.78383e+04 1.67506e+02 3.49147e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60413e+04 -1.94139e+03 -2.59273e+05 6.35286e+02 -1.44035e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53703e+04 -8.86652e+04 1.46182e+06 2.96373e+02 1.92237e+02 Constr. rmsd 3.17965e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40733999 vol min/aver 0.330! load imb.: force 10.0% pme mesh/force 1.100 Step Time 40734000 81468.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37121e+03 2.40402e+04 1.77502e+04 1.63634e+02 3.45342e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62136e+04 -2.21066e+03 -2.59191e+05 6.22225e+02 -1.44787e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53101e+04 -8.94766e+04 1.46173e+06 2.96052e+02 -2.11326e+02 Constr. rmsd 2.98466e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 40734999 vol min/aver 0.335! load imb.: force 11.5% pme mesh/force 1.082 Step Time 40735000 81470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41953e+03 2.43354e+04 1.77382e+04 2.02967e+02 3.36338e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59276e+04 -2.29743e+03 -2.58408e+05 6.31838e+02 -1.44086e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54385e+04 -8.86479e+04 1.46167e+06 2.96739e+02 -5.03695e+02 Constr. rmsd 3.07843e-06 DD step 40735999 vol min/aver 0.314 load imb.: force 10.0% pme mesh/force 1.060 Step Time 40736000 81472.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47334e+03 2.42290e+04 1.78727e+04 1.52503e+02 3.39557e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57158e+04 -3.08074e+03 -2.57467e+05 5.96907e+02 -1.44112e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53539e+04 -8.87577e+04 1.46181e+06 2.96286e+02 -4.39485e+02 Constr. rmsd 3.00222e-06 DD step 40736999 vol min/aver 0.342 load imb.: force 11.2% pme mesh/force 1.087 Step Time 40737000 81474.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42843e+03 2.41920e+04 1.78704e+04 1.68153e+02 3.51259e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59039e+04 -2.34136e+03 -2.58441e+05 6.38992e+02 -1.44068e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49697e+04 -8.90985e+04 1.46190e+06 2.94229e+02 4.38163e+01 Constr. rmsd 3.12672e-06 DD step 40737999 vol min/aver 0.312 load imb.: force 9.1% pme mesh/force 1.126 Step Time 40738000 81476.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53742e+03 2.43068e+04 1.79511e+04 2.17090e+02 3.41404e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57225e+04 -2.44380e+03 -2.57897e+05 5.98724e+02 -1.43593e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51835e+04 -8.84099e+04 1.46181e+06 2.95374e+02 -2.39538e+02 Constr. rmsd 2.92203e-06 DD step 40738999 vol min/aver 0.306 load imb.: force 11.6% pme mesh/force 1.092 Step Time 40739000 81478.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53191e+03 2.42885e+04 1.76558e+04 1.68994e+02 3.40842e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59143e+04 -1.95534e+03 -2.58388e+05 6.46533e+02 -1.43729e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52897e+04 -8.84389e+04 1.46192e+06 2.95942e+02 1.98681e+02 Constr. rmsd 3.06404e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40739999 vol min/aver 0.324! load imb.: force 9.9% pme mesh/force 1.107 Step Time 40740000 81480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50345e+03 2.41045e+04 1.79869e+04 2.29519e+02 3.48209e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59448e+04 -2.46845e+03 -2.58179e+05 6.06645e+02 -1.43790e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60706e+04 -8.77192e+04 1.46191e+06 3.00122e+02 -4.50271e+01 Constr. rmsd 3.02708e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40740999 vol min/aver 0.332! load imb.: force 9.5% pme mesh/force 1.078 Step Time 40741000 81482.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54517e+03 2.43267e+04 1.80026e+04 1.66937e+02 3.47310e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59860e+04 -2.07788e+03 -2.58082e+05 6.12416e+02 -1.43047e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57811e+04 -8.72659e+04 1.46203e+06 2.98573e+02 -3.76863e+01 Constr. rmsd 3.05562e-06 DD step 40741999 vol min/aver 0.344 load imb.: force 11.2% pme mesh/force 1.101 Step Time 40742000 81484.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52538e+03 2.42402e+04 1.78075e+04 1.88912e+02 3.46258e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58599e+04 -2.53732e+03 -2.58034e+05 6.24443e+02 -1.43863e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56545e+04 -8.82080e+04 1.46217e+06 2.97895e+02 -2.72960e+02 Constr. rmsd 2.98857e-06 DD step 40742999 vol min/aver 0.354 load imb.: force 10.3% pme mesh/force 1.075 Step Time 40743000 81486.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52644e+03 2.43474e+04 1.78630e+04 1.84175e+02 3.33836e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57656e+04 -2.89195e+03 -2.57644e+05 6.37240e+02 -1.43874e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57901e+04 -8.80838e+04 1.46212e+06 2.98620e+02 -6.88762e+02 Constr. rmsd 3.08330e-06 DD step 40743999 vol min/aver 0.332 load imb.: force 8.5% pme mesh/force 1.074 Step Time 40744000 81488.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49003e+03 2.41610e+04 1.78927e+04 1.71786e+02 3.47315e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60273e+04 -1.98708e+03 -2.59030e+05 5.89138e+02 -1.44211e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55333e+04 -8.86781e+04 1.46216e+06 2.97246e+02 2.58271e+02 Constr. rmsd 3.01959e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40744999 vol min/aver 0.332! load imb.: force 11.8% pme mesh/force 1.061 Step Time 40745000 81490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57823e+03 2.42567e+04 1.79801e+04 1.83218e+02 3.40280e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59419e+04 -2.16895e+03 -2.59154e+05 5.84029e+02 -1.44396e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42661e+04 -9.01299e+04 1.46237e+06 2.90464e+02 -3.80759e+02 Constr. rmsd 2.89479e-06 DD step 40745999 vol min/aver 0.314 load imb.: force 11.7% pme mesh/force 1.112 Step Time 40746000 81492.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48444e+03 2.44254e+04 1.80968e+04 1.81186e+02 3.47558e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59335e+04 -2.16156e+03 -2.58261e+05 6.40188e+02 -1.43185e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53246e+04 -8.78604e+04 1.46224e+06 2.96129e+02 1.76463e+02 Constr. rmsd 3.08746e-06 DD step 40746999 vol min/aver 0.293 load imb.: force 10.7% pme mesh/force 1.039 Step Time 40747000 81494.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47444e+03 2.44981e+04 1.81027e+04 1.93828e+02 3.46150e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58256e+04 -2.86490e+03 -2.57657e+05 6.39737e+02 -1.43326e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60656e+04 -8.72600e+04 1.46212e+06 3.00095e+02 -4.42472e+02 Constr. rmsd 3.02574e-06 DD step 40747999 vol min/aver 0.287 load imb.: force 10.6% pme mesh/force 1.068 Step Time 40748000 81496.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51016e+03 2.44325e+04 1.79370e+04 1.84062e+02 3.45552e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59722e+04 -2.24419e+03 -2.58384e+05 6.24225e+02 -1.43512e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55599e+04 -8.79525e+04 1.46211e+06 2.97389e+02 -5.32730e+02 Constr. rmsd 2.97123e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40748999 vol min/aver 0.293! load imb.: force 12.0% pme mesh/force 1.051 Step Time 40749000 81498.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53112e+03 2.44239e+04 1.78578e+04 1.76511e+02 3.38382e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56230e+04 -1.45831e+03 -2.59148e+05 6.81664e+02 -1.43928e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49685e+04 -8.89595e+04 1.46239e+06 2.94223e+02 3.58538e+02 Constr. rmsd 2.99709e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40749999 vol min/aver 0.292! load imb.: force 12.4% pme mesh/force 1.053 Step Time 40750000 81500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46174e+03 2.42330e+04 1.80563e+04 1.74419e+02 3.43406e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61060e+04 -2.30020e+03 -2.59057e+05 6.10451e+02 -1.44281e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46806e+04 -8.96005e+04 1.46238e+06 2.92682e+02 1.09664e+02 Constr. rmsd 2.93991e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40750999 vol min/aver 0.285! load imb.: force 8.8% pme mesh/force 1.054 Step Time 40751000 81502.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51062e+03 2.40482e+04 1.79160e+04 2.18743e+02 3.49771e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59979e+04 -1.70886e+03 -2.58791e+05 6.38767e+02 -1.43672e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46184e+04 -8.90536e+04 1.46238e+06 2.92349e+02 -5.75222e+01 Constr. rmsd 2.91427e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40751999 vol min/aver 0.285! load imb.: force 11.2% pme mesh/force 1.105 Step Time 40752000 81504.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45146e+03 2.45106e+04 1.79354e+04 1.85512e+02 3.47558e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59240e+04 -1.37936e+03 -2.59365e+05 6.17245e+02 -1.43644e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58467e+04 -8.77976e+04 1.46248e+06 2.98924e+02 4.42496e+02 Constr. rmsd 3.06692e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40752999 vol min/aver 0.282! load imb.: force 11.6% pme mesh/force 1.072 Step Time 40753000 81506.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62177e+03 2.42548e+04 1.79661e+04 1.55501e+02 3.39357e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58290e+04 -2.64448e+03 -2.57978e+05 6.28873e+02 -1.43773e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55326e+04 -8.82404e+04 1.46244e+06 2.97243e+02 -4.37242e+02 Constr. rmsd 3.08713e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40753999 vol min/aver 0.283! load imb.: force 9.2% pme mesh/force 1.083 Step Time 40754000 81508.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55977e+03 2.41957e+04 1.79216e+04 2.12752e+02 3.48507e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61583e+04 -1.91466e+03 -2.58901e+05 6.35998e+02 -1.43646e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54889e+04 -8.81574e+04 1.46249e+06 2.97008e+02 -1.11309e+01 Constr. rmsd 3.18017e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40754999 vol min/aver 0.270! load imb.: force 13.2% pme mesh/force 1.059 Step Time 40755000 81510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57817e+03 2.41823e+04 1.80640e+04 2.14402e+02 3.37711e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58457e+04 -2.16962e+03 -2.58694e+05 5.78686e+02 -1.44023e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52658e+04 -8.87574e+04 1.46238e+06 2.95814e+02 -4.48948e+02 Constr. rmsd 3.04529e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40755999 vol min/aver 0.283! load imb.: force 10.3% pme mesh/force 1.038 Step Time 40756000 81512.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28346e+03 2.45000e+04 1.81002e+04 1.75997e+02 3.33841e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59226e+04 -2.30056e+03 -2.58657e+05 6.24276e+02 -1.44013e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52745e+04 -8.87384e+04 1.46261e+06 2.95861e+02 -1.86291e+02 Constr. rmsd 3.08525e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40756999 vol min/aver 0.284! load imb.: force 11.1% pme mesh/force 1.073 Step Time 40757000 81514.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42595e+03 2.46050e+04 1.78396e+04 2.02539e+02 3.43696e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60655e+04 -2.56725e+03 -2.58100e+05 6.19211e+02 -1.43473e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52354e+04 -8.82374e+04 1.46258e+06 2.95652e+02 -4.74397e+01 Constr. rmsd 3.13363e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40757999 vol min/aver 0.283! load imb.: force 9.7% pme mesh/force 1.067 Step Time 40758000 81516.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61523e+03 2.46661e+04 1.79349e+04 2.22472e+02 3.43118e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60311e+04 -1.84020e+03 -2.59484e+05 6.16990e+02 -1.43807e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49874e+04 -8.88192e+04 1.46272e+06 2.94324e+02 1.41184e+01 Constr. rmsd 2.94275e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40758999 vol min/aver 0.299! load imb.: force 12.9% pme mesh/force 1.055 Step Time 40759000 81518.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42102e+03 2.42918e+04 1.77548e+04 1.72256e+02 3.45870e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60410e+04 -2.17845e+03 -2.59160e+05 6.33627e+02 -1.44565e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54441e+04 -8.91211e+04 1.46272e+06 2.96769e+02 -4.79326e+02 Constr. rmsd 2.96618e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 40759999 vol min/aver 0.305! load imb.: force 10.1% pme mesh/force 1.050 Step Time 40760000 81520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54759e+03 2.40106e+04 1.80087e+04 2.22905e+02 3.58159e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59640e+04 -2.34758e+03 -2.58759e+05 6.58249e+02 -1.44113e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58071e+04 -8.83062e+04 1.46277e+06 2.98712e+02 1.09703e+02 Constr. rmsd 3.00325e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 40760999 vol min/aver 0.308! load imb.: force 11.0% pme mesh/force 1.118 Step Time 40761000 81522.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36335e+03 2.40107e+04 1.78130e+04 1.60618e+02 3.43703e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61175e+04 -2.28404e+03 -2.59056e+05 6.33202e+02 -1.44805e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54140e+04 -8.93910e+04 1.46261e+06 2.96607e+02 -1.66698e+02 Constr. rmsd 3.08486e-06 DD step 40761999 vol min/aver 0.327 load imb.: force 12.5% pme mesh/force 1.068 Step Time 40762000 81524.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51714e+03 2.44410e+04 1.79891e+04 1.42206e+02 3.38972e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61203e+04 -2.14821e+03 -2.59216e+05 5.91423e+02 -1.44174e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54027e+04 -8.87711e+04 1.46279e+06 2.96547e+02 -5.66160e+02 Constr. rmsd 2.97023e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40762999 vol min/aver 0.337! load imb.: force 8.4% pme mesh/force 1.113 Step Time 40763000 81526.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42902e+03 2.45111e+04 1.80064e+04 1.62768e+02 3.30626e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60192e+04 -2.42306e+03 -2.59477e+05 5.94150e+02 -1.44871e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45595e+04 -9.03115e+04 1.46299e+06 2.92034e+02 -3.40915e+02 Constr. rmsd 2.93352e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40763999 vol min/aver 0.331! load imb.: force 12.0% pme mesh/force 1.092 Step Time 40764000 81528.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49914e+03 2.45624e+04 1.78911e+04 1.84064e+02 3.44959e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63352e+04 -2.08227e+03 -2.59412e+05 6.31702e+02 -1.43941e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56251e+04 -8.83157e+04 1.46292e+06 2.97737e+02 -5.43758e+02 Constr. rmsd 3.09927e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40764999 vol min/aver 0.317! load imb.: force 12.5% pme mesh/force 1.100 Step Time 40765000 81530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42069e+03 2.46840e+04 1.80056e+04 1.76711e+02 3.44937e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59504e+04 -2.72927e+03 -2.58226e+05 6.10502e+02 -1.43658e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53925e+04 -8.82654e+04 1.46291e+06 2.96493e+02 -2.79307e+01 Constr. rmsd 3.19128e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40765999 vol min/aver 0.339! load imb.: force 11.1% pme mesh/force 1.079 Step Time 40766000 81532.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48731e+03 2.43771e+04 1.79670e+04 1.92596e+02 3.43761e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62288e+04 -2.33374e+03 -2.58862e+05 6.48482e+02 -1.43857e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60098e+04 -8.78474e+04 1.46305e+06 2.99796e+02 1.61592e+02 Constr. rmsd 3.06430e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40766999 vol min/aver 0.303! load imb.: force 12.0% pme mesh/force 1.049 Step Time 40767000 81534.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52134e+03 2.41715e+04 1.80018e+04 1.95451e+02 3.44890e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60017e+04 -2.35074e+03 -2.58930e+05 6.09521e+02 -1.44331e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50677e+04 -8.92629e+04 1.46307e+06 2.94754e+02 -3.39702e+02 Constr. rmsd 3.07698e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40767999 vol min/aver 0.315! load imb.: force 11.2% pme mesh/force 1.117 Step Time 40768000 81536.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58061e+03 2.41265e+04 1.79816e+04 2.08219e+02 3.39126e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59308e+04 -2.57134e+03 -2.58591e+05 6.87185e+02 -1.44256e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59894e+04 -8.82669e+04 1.46325e+06 2.99688e+02 -3.12818e+02 Constr. rmsd 3.06668e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40768999 vol min/aver 0.307! load imb.: force 16.3% pme mesh/force 1.050 Step Time 40769000 81538.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59849e+03 2.45803e+04 1.79831e+04 1.79911e+02 3.54009e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62606e+04 -2.80221e+03 -2.58412e+05 6.33428e+02 -1.43438e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54392e+04 -8.79992e+04 1.46331e+06 2.96743e+02 -2.46807e+02 Constr. rmsd 2.97266e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40769999 vol min/aver 0.332! load imb.: force 11.0% pme mesh/force 1.070 Step Time 40770000 81540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58518e+03 2.44299e+04 1.79142e+04 1.73179e+02 3.47547e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59195e+04 -2.77470e+03 -2.58680e+05 6.31013e+02 -1.44327e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51192e+04 -8.92074e+04 1.46331e+06 2.95030e+02 -3.48189e+02 Constr. rmsd 2.96090e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40770999 vol min/aver 0.323! load imb.: force 8.9% pme mesh/force 1.147 Step Time 40771000 81542.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50781e+03 2.42242e+04 1.78139e+04 1.76507e+02 3.31945e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61143e+04 -2.32850e+03 -2.58892e+05 6.53067e+02 -1.44411e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52571e+04 -8.91541e+04 1.46330e+06 2.95768e+02 -3.69268e+02 Constr. rmsd 3.01351e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40771999 vol min/aver 0.318! load imb.: force 9.5% pme mesh/force 1.069 Step Time 40772000 81544.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48265e+03 2.40623e+04 1.79330e+04 1.90084e+02 3.43801e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60759e+04 -2.57541e+03 -2.58533e+05 6.18368e+02 -1.44308e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55109e+04 -8.87971e+04 1.46341e+06 2.97126e+02 1.21321e+02 Constr. rmsd 3.16808e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40772999 vol min/aver 0.310! load imb.: force 11.5% pme mesh/force 1.112 Step Time 40773000 81546.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39042e+03 2.44905e+04 1.81075e+04 2.04285e+02 3.45035e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58752e+04 -2.55773e+03 -2.58125e+05 6.02342e+02 -1.43562e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54675e+04 -8.80944e+04 1.46351e+06 2.96894e+02 -9.86140e+01 Constr. rmsd 2.96006e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40773999 vol min/aver 0.309! load imb.: force 12.0% pme mesh/force 1.113 Step Time 40774000 81548.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40596e+03 2.43583e+04 1.79907e+04 1.93556e+02 3.56439e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61679e+04 -3.18470e+03 -2.58184e+05 6.25384e+02 -1.44062e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59085e+04 -8.81536e+04 1.46363e+06 2.99255e+02 -1.44945e+02 Constr. rmsd 3.03368e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40774999 vol min/aver 0.283! load imb.: force 12.4% pme mesh/force 1.061 Step Time 40775000 81550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55706e+03 2.44769e+04 1.79334e+04 1.76773e+02 3.36454e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58339e+04 -2.86849e+03 -2.58242e+05 6.27981e+02 -1.44140e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62201e+04 -8.79198e+04 1.46370e+06 3.00922e+02 1.13834e+02 Constr. rmsd 3.08910e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40775999 vol min/aver 0.285! load imb.: force 11.6% pme mesh/force 1.091 Step Time 40776000 81552.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39701e+03 2.45664e+04 1.80650e+04 1.80921e+02 3.50785e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60014e+04 -2.55536e+03 -2.58740e+05 6.26792e+02 -1.43950e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56958e+04 -8.82545e+04 1.46373e+06 2.98116e+02 1.34553e+02 Constr. rmsd 2.99010e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40776999 vol min/aver 0.273! load imb.: force 10.5% pme mesh/force 1.101 Step Time 40777000 81554.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41500e+03 2.42243e+04 1.77862e+04 1.81187e+02 3.48238e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60090e+04 -2.47324e+03 -2.59091e+05 5.99855e+02 -1.44867e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52173e+04 -8.96492e+04 1.46363e+06 2.95555e+02 2.34963e+02 Constr. rmsd 3.00400e-06 DD step 40777999 vol min/aver 0.284 load imb.: force 8.8% pme mesh/force 1.088 Step Time 40778000 81556.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61012e+03 2.46450e+04 1.78944e+04 1.81937e+02 3.51742e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59278e+04 -2.36205e+03 -2.58936e+05 6.89778e+02 -1.43832e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52215e+04 -8.86104e+04 1.46369e+06 2.95577e+02 5.42136e+02 Constr. rmsd 2.91067e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40778999 vol min/aver 0.291! load imb.: force 10.8% pme mesh/force 1.045 Step Time 40779000 81558.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58758e+03 2.44578e+04 1.80022e+04 1.73962e+02 3.47462e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58335e+04 -2.96231e+03 -2.57746e+05 6.38527e+02 -1.43540e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56496e+04 -8.78909e+04 1.46359e+06 2.97869e+02 -3.72907e+02 Constr. rmsd 3.07314e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40779999 vol min/aver 0.306! load imb.: force 11.6% pme mesh/force 1.062 Step Time 40780000 81560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52681e+03 2.45321e+04 1.82097e+04 1.77837e+02 3.55640e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56169e+04 -2.78163e+03 -2.57701e+05 6.22100e+02 -1.43241e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62731e+04 -8.69680e+04 1.46347e+06 3.01206e+02 -1.91697e+02 Constr. rmsd 3.14631e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40780999 vol min/aver 0.313! load imb.: force 14.5% pme mesh/force 1.061 Step Time 40781000 81562.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47560e+03 2.46616e+04 1.78867e+04 2.15257e+02 3.38109e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58352e+04 -2.54921e+03 -2.57851e+05 6.31046e+02 -1.43313e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52461e+04 -8.80674e+04 1.46352e+06 2.95709e+02 -1.13102e+02 Constr. rmsd 2.94874e-06 DD step 40781999 vol min/aver 0.288 load imb.: force 10.5% pme mesh/force 1.059 Step Time 40782000 81564.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32888e+03 2.49074e+04 1.80237e+04 1.48959e+02 3.43536e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56262e+04 -1.74611e+03 -2.58803e+05 5.92656e+02 -1.43486e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53942e+04 -8.80918e+04 1.46341e+06 2.96501e+02 -5.90763e+01 Constr. rmsd 3.14646e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40782999 vol min/aver 0.282! load imb.: force 10.9% pme mesh/force 1.097 Step Time 40783000 81566.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46029e+03 2.42742e+04 1.80981e+04 2.17151e+02 3.46549e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56146e+04 -1.78880e+03 -2.58618e+05 6.27104e+02 -1.43650e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55465e+04 -8.81032e+04 1.46356e+06 2.97317e+02 1.66829e+02 Constr. rmsd 3.07713e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40783999 vol min/aver 0.320! load imb.: force 11.0% pme mesh/force 1.117 Step Time 40784000 81568.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36066e+03 2.41042e+04 1.80140e+04 1.82790e+02 3.40062e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58630e+04 -2.03294e+03 -2.57904e+05 6.14828e+02 -1.43397e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53484e+04 -8.80481e+04 1.46357e+06 2.96257e+02 -3.36586e+02 Constr. rmsd 2.98846e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40784999 vol min/aver 0.304! load imb.: force 10.7% pme mesh/force 1.102 Step Time 40785000 81570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41151e+03 2.44250e+04 1.80226e+04 1.80382e+02 3.47664e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59260e+04 -2.57789e+03 -2.58088e+05 6.00185e+02 -1.43623e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51456e+04 -8.84776e+04 1.46376e+06 2.95171e+02 1.45522e+01 Constr. rmsd 2.90071e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40785999 vol min/aver 0.298! load imb.: force 9.1% pme mesh/force 1.098 Step Time 40786000 81572.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42688e+03 2.43812e+04 1.81796e+04 2.18284e+02 3.54601e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59015e+04 -1.73690e+03 -2.58847e+05 6.55115e+02 -1.43275e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50702e+04 -8.82051e+04 1.46378e+06 2.94768e+02 9.64055e+01 Constr. rmsd 3.02428e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40786999 vol min/aver 0.303! load imb.: force 9.3% pme mesh/force 1.095 Step Time 40787000 81574.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49904e+03 2.41467e+04 1.80031e+04 1.62521e+02 3.47111e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58212e+04 -1.38243e+03 -2.60146e+05 6.48562e+02 -1.44777e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50897e+04 -8.96870e+04 1.46374e+06 2.94872e+02 2.43410e+02 Constr. rmsd 3.10993e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 40787999 vol min/aver 0.326! load imb.: force 9.9% pme mesh/force 1.091 Step Time 40788000 81576.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57121e+03 2.43618e+04 1.79408e+04 1.80906e+02 3.46831e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56871e+04 -2.39922e+03 -2.58594e+05 6.54334e+02 -1.44129e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56960e+04 -8.84328e+04 1.46388e+06 2.98117e+02 -3.80138e+01 Constr. rmsd 3.04313e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40788999 vol min/aver 0.336! load imb.: force 9.6% pme mesh/force 1.092 Step Time 40789000 81578.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.77378e+03 2.42490e+04 1.82033e+04 1.87388e+02 3.46764e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57625e+04 -2.74714e+03 -2.58186e+05 6.27134e+02 -1.43662e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47201e+04 -8.89424e+04 1.46401e+06 2.92893e+02 -3.34175e+02 Constr. rmsd 2.82033e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40789999 vol min/aver 0.338! load imb.: force 11.2% pme mesh/force 1.082 Step Time 40790000 81580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51350e+03 2.43858e+04 1.82319e+04 1.83595e+02 3.47538e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56888e+04 -3.01524e+03 -2.57672e+05 6.28624e+02 -1.43580e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55472e+04 -8.80324e+04 1.46392e+06 2.97321e+02 -2.12740e+02 Constr. rmsd 3.06177e-06 DD step 40790999 vol min/aver 0.343 load imb.: force 11.5% pme mesh/force 1.118 Step Time 40791000 81582.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43477e+03 2.41132e+04 1.81281e+04 1.75203e+02 3.55356e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60766e+04 -2.33448e+03 -2.59224e+05 6.42355e+02 -1.44434e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59665e+04 -8.84677e+04 1.46402e+06 2.99565e+02 7.93150e+01 Constr. rmsd 3.04200e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40791999 vol min/aver 0.346! load imb.: force 8.8% pme mesh/force 1.092 Step Time 40792000 81584.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40795e+03 2.44453e+04 1.80709e+04 1.77821e+02 3.46021e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59665e+04 -2.83570e+03 -2.58128e+05 6.06878e+02 -1.43828e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62175e+04 -8.76104e+04 1.46419e+06 3.00908e+02 -7.98026e+01 Constr. rmsd 3.01758e-06 DD step 40792999 vol min/aver 0.326 load imb.: force 11.2% pme mesh/force 1.106 Step Time 40793000 81586.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43306e+03 2.44776e+04 1.80666e+04 2.44492e+02 3.46247e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56823e+04 -1.80303e+03 -2.59134e+05 5.93557e+02 -1.43977e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52489e+04 -8.87277e+04 1.46409e+06 2.95724e+02 6.29065e+01 Constr. rmsd 2.93963e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40793999 vol min/aver 0.313! load imb.: force 12.5% pme mesh/force 1.123 Step Time 40794000 81588.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57704e+03 2.41369e+04 1.79848e+04 1.80761e+02 3.46921e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58522e+04 -2.71788e+03 -2.58389e+05 5.92688e+02 -1.44314e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49583e+04 -8.93554e+04 1.46411e+06 2.94168e+02 -1.31481e+02 Constr. rmsd 3.00259e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40794999 vol min/aver 0.318! load imb.: force 10.6% pme mesh/force 1.102 Step Time 40795000 81590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48970e+03 2.40157e+04 1.80681e+04 2.15514e+02 3.46312e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60414e+04 -2.39839e+03 -2.58912e+05 6.67835e+02 -1.44349e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46684e+04 -8.96806e+04 1.46415e+06 2.92617e+02 -3.04764e+01 Constr. rmsd 2.94037e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 40795999 vol min/aver 0.322! load imb.: force 13.7% pme mesh/force 1.100 Step Time 40796000 81592.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32794e+03 2.45634e+04 1.79928e+04 1.74960e+02 3.41730e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57995e+04 -2.59293e+03 -2.57980e+05 5.93330e+02 -1.43704e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44900e+04 -8.92140e+04 1.46407e+06 2.91662e+02 -4.04696e+02 Constr. rmsd 3.03339e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40796999 vol min/aver 0.326! load imb.: force 9.8% pme mesh/force 1.121 Step Time 40797000 81594.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49043e+03 2.44432e+04 1.79969e+04 2.05964e+02 3.41265e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57785e+04 -2.66049e+03 -2.58550e+05 6.31092e+02 -1.44252e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54319e+04 -8.88197e+04 1.46409e+06 2.96703e+02 -1.45034e+02 Constr. rmsd 2.87357e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 40797999 vol min/aver 0.321! load imb.: force 11.5% pme mesh/force 1.053 Step Time 40798000 81596.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31913e+03 2.40866e+04 1.81402e+04 1.81034e+02 3.54811e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59310e+04 -1.85216e+03 -2.59126e+05 6.46098e+02 -1.44126e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50467e+04 -8.90795e+04 1.46427e+06 2.94642e+02 1.85863e+02 Constr. rmsd 2.95768e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 40798999 vol min/aver 0.328! load imb.: force 13.8% pme mesh/force 1.075 Step Time 40799000 81598.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58028e+03 2.35925e+04 1.79792e+04 2.11459e+02 3.46387e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62721e+04 -1.82219e+03 -2.59934e+05 5.73089e+02 -1.45084e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53907e+04 -8.96930e+04 1.46439e+06 2.96483e+02 3.73545e+02 Constr. rmsd 3.07085e-06 DD step 40799999 vol min/aver 0.291 load imb.: force 9.1% pme mesh/force 1.120 Step Time 40800000 81600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62734e+03 2.41967e+04 1.79847e+04 1.60206e+02 3.42969e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59644e+04 -2.48322e+03 -2.58916e+05 6.52402e+02 -1.44384e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41782e+04 -9.02060e+04 1.46440e+06 2.89993e+02 3.09693e+01 Constr. rmsd 2.98558e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 40800999 vol min/aver 0.309! load imb.: force 10.2% pme mesh/force 1.111 Step Time 40801000 81602.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64816e+03 2.41229e+04 1.78599e+04 1.90161e+02 3.43859e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59897e+04 -2.57338e+03 -2.58746e+05 6.51318e+02 -1.44419e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53064e+04 -8.91121e+04 1.46446e+06 2.96032e+02 9.54904e+01 Constr. rmsd 3.03458e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40801999 vol min/aver 0.289! load imb.: force 10.4% pme mesh/force 1.114 Step Time 40802000 81604.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45725e+03 2.43885e+04 1.79442e+04 1.90598e+02 3.50240e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60079e+04 -2.61855e+03 -2.58929e+05 6.41251e+02 -1.44416e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55490e+04 -8.88666e+04 1.46448e+06 2.97330e+02 3.17050e+02 Constr. rmsd 2.87052e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40802999 vol min/aver 0.296! load imb.: force 12.8% pme mesh/force 1.137 Step Time 40803000 81606.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54423e+03 2.39417e+04 1.79623e+04 2.08099e+02 3.43136e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60831e+04 -2.37473e+03 -2.59023e+05 6.14659e+02 -1.44612e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55495e+04 -8.90627e+04 1.46451e+06 2.97333e+02 -1.15893e+02 Constr. rmsd 2.92091e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40803999 vol min/aver 0.285! load imb.: force 13.5% pme mesh/force 1.073 Step Time 40804000 81608.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60506e+03 2.37142e+04 1.78090e+04 1.70004e+02 3.50241e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59139e+04 -2.37828e+03 -2.59002e+05 6.01100e+02 -1.45064e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51995e+04 -8.98650e+04 1.46449e+06 2.95459e+02 -1.89537e+02 Constr. rmsd 3.04484e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40804999 vol min/aver 0.300! load imb.: force 11.8% pme mesh/force 1.119 Step Time 40805000 81610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47030e+03 2.40103e+04 1.79873e+04 1.66016e+02 3.48956e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59870e+04 -2.65632e+03 -2.58826e+05 6.14309e+02 -1.44757e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57477e+04 -8.90093e+04 1.46446e+06 2.98394e+02 2.69750e+02 Constr. rmsd 3.00553e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40805999 vol min/aver 0.314! load imb.: force 13.8% pme mesh/force 1.103 Step Time 40806000 81612.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46082e+03 2.40392e+04 1.80273e+04 2.24896e+02 3.44782e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58843e+04 -1.84331e+03 -2.59345e+05 6.15905e+02 -1.44488e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51607e+04 -8.93271e+04 1.46452e+06 2.95252e+02 -2.65593e+01 Constr. rmsd 2.99924e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40806999 vol min/aver 0.342! load imb.: force 10.9% pme mesh/force 1.120 Step Time 40807000 81614.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39745e+03 2.41175e+04 1.81553e+04 1.84629e+02 3.52350e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60175e+04 -1.87645e+03 -2.59722e+05 6.38233e+02 -1.44564e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46402e+04 -8.99236e+04 1.46463e+06 2.92466e+02 -8.88765e+01 Constr. rmsd 2.89573e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40807999 vol min/aver 0.327! load imb.: force 11.6% pme mesh/force 1.103 Step Time 40808000 81616.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66670e+03 2.35749e+04 1.79634e+04 2.14977e+02 3.41434e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60151e+04 -1.58449e+03 -2.60300e+05 6.75034e+02 -1.45360e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54076e+04 -8.99525e+04 1.46473e+06 2.96573e+02 3.69266e+02 Constr. rmsd 3.05391e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 40808999 vol min/aver 0.324! load imb.: force 16.6% pme mesh/force 1.124 Step Time 40809000 81618.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49312e+03 2.43732e+04 1.80646e+04 1.79903e+02 3.51954e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59947e+04 -1.94136e+03 -2.59939e+05 6.47219e+02 -1.44608e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53981e+04 -8.92101e+04 1.46478e+06 2.96523e+02 2.95898e+02 Constr. rmsd 3.00382e-06 DD step 40809999 vol min/aver 0.326 load imb.: force 10.3% pme mesh/force 1.095 Step Time 40810000 81620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46807e+03 2.43626e+04 1.81177e+04 1.74365e+02 3.56157e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59851e+04 -2.69182e+03 -2.58816e+05 6.67693e+02 -1.44171e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56885e+04 -8.84826e+04 1.46478e+06 2.98077e+02 1.80320e+02 Constr. rmsd 2.87622e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 40810999 vol min/aver 0.345! load imb.: force 8.3% pme mesh/force 1.066 Step Time 40811000 81622.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46019e+03 2.48905e+04 1.79870e+04 2.06839e+02 3.53571e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60004e+04 -2.10769e+03 -2.58932e+05 6.39876e+02 -1.43319e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56365e+04 -8.76825e+04 1.46477e+06 2.97799e+02 5.22477e+01 Constr. rmsd 3.27360e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40811999 vol min/aver 0.344! load imb.: force 12.1% pme mesh/force 1.121 Step Time 40812000 81624.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44915e+03 2.45376e+04 1.80924e+04 2.09880e+02 3.38401e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57630e+04 -2.24836e+03 -2.58456e+05 6.24063e+02 -1.43644e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55379e+04 -8.81061e+04 1.46479e+06 2.97271e+02 -2.83195e+02 Constr. rmsd 3.05001e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40812999 vol min/aver 0.326! load imb.: force 9.9% pme mesh/force 1.107 Step Time 40813000 81626.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72939e+03 2.44526e+04 1.81702e+04 2.51176e+02 3.48293e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56962e+04 -2.33393e+03 -2.58578e+05 6.13131e+02 -1.43517e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51040e+04 -8.84128e+04 1.46494e+06 2.94948e+02 3.37097e+02 Constr. rmsd 2.90878e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40813999 vol min/aver 0.342! load imb.: force 13.2% pme mesh/force 1.077 Step Time 40814000 81628.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57607e+03 2.43198e+04 1.79700e+04 2.39453e+02 3.54152e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62251e+04 -2.23266e+03 -2.59148e+05 6.22424e+02 -1.43886e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54473e+04 -8.84392e+04 1.46500e+06 2.96786e+02 5.46579e+02 Constr. rmsd 2.87906e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40814999 vol min/aver 0.354! load imb.: force 10.6% pme mesh/force 1.111 Step Time 40815000 81630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48622e+03 2.41655e+04 1.80051e+04 2.00144e+02 3.53801e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59670e+04 -1.92313e+03 -2.59997e+05 6.25694e+02 -1.44933e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50655e+04 -8.98674e+04 1.46518e+06 2.94742e+02 4.43194e+02 Constr. rmsd 2.97459e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40815999 vol min/aver 0.370! load imb.: force 12.3% pme mesh/force 1.113 Step Time 40816000 81632.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45385e+03 2.41243e+04 1.81423e+04 1.68131e+02 3.48379e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60099e+04 -2.20252e+03 -2.59363e+05 6.22840e+02 -1.44560e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52858e+04 -8.92745e+04 1.46508e+06 2.95921e+02 1.41182e+02 Constr. rmsd 2.95189e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40816999 vol min/aver 0.354! load imb.: force 8.8% pme mesh/force 1.102 Step Time 40817000 81634.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45554e+03 2.41613e+04 1.79958e+04 2.60314e+02 3.55954e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60404e+04 -2.73930e+03 -2.58337e+05 6.56707e+02 -1.43947e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56047e+04 -8.83424e+04 1.46494e+06 2.97628e+02 2.07996e+01 Constr. rmsd 3.06147e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40817999 vol min/aver 0.350! load imb.: force 10.4% pme mesh/force 1.113 Step Time 40818000 81636.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46044e+03 2.42646e+04 1.80199e+04 2.01121e+02 3.40584e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57758e+04 -2.01849e+03 -2.58873e+05 5.90073e+02 -1.44174e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53252e+04 -8.88486e+04 1.46501e+06 2.96132e+02 -4.86747e+01 Constr. rmsd 3.02219e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40818999 vol min/aver 0.340! load imb.: force 10.9% pme mesh/force 1.073 Step Time 40819000 81638.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51156e+03 2.44997e+04 1.79442e+04 2.41961e+02 3.38292e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60713e+04 -2.86506e+03 -2.58049e+05 6.57572e+02 -1.43605e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53543e+04 -8.82503e+04 1.46501e+06 2.96288e+02 -2.95433e+02 Constr. rmsd 3.07395e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40819999 vol min/aver 0.322! load imb.: force 9.3% pme mesh/force 1.057 Step Time 40820000 81640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55383e+03 2.41944e+04 1.80782e+04 1.62791e+02 3.46107e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59945e+04 -2.13084e+03 -2.59078e+05 6.49019e+02 -1.44115e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54109e+04 -8.87040e+04 1.46500e+06 2.96591e+02 -2.18449e+02 Constr. rmsd 3.09006e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40820999 vol min/aver 0.336! load imb.: force 14.7% pme mesh/force 1.101 Step Time 40821000 81642.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49046e+03 2.45724e+04 1.79386e+04 1.76984e+02 3.45207e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58554e+04 -1.98419e+03 -2.58588e+05 6.45706e+02 -1.43440e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58403e+04 -8.75998e+04 1.46519e+06 2.98889e+02 3.33000e+02 Constr. rmsd 2.97243e-06 DD step 40821999 vol min/aver 0.336 load imb.: force 10.7% pme mesh/force 1.114 Step Time 40822000 81644.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50417e+03 2.43953e+04 1.81358e+04 2.05090e+02 3.44179e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58985e+04 -2.76742e+03 -2.57749e+05 6.01889e+02 -1.43334e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61729e+04 -8.71612e+04 1.46514e+06 3.00669e+02 -8.34417e+01 Constr. rmsd 2.98214e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 40822999 vol min/aver 0.343! load imb.: force 10.0% pme mesh/force 1.087 Step Time 40823000 81646.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70850e+03 2.41330e+04 1.81259e+04 2.05270e+02 3.49933e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58498e+04 -1.30958e+03 -2.58811e+05 5.93972e+02 -1.43005e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62646e+04 -8.67402e+04 1.46520e+06 3.01161e+02 4.14183e+02 Constr. rmsd 3.06363e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40823999 vol min/aver 0.336! load imb.: force 10.5% pme mesh/force 1.077 Step Time 40824000 81648.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40991e+03 2.46957e+04 1.80239e+04 1.84222e+02 3.47990e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58526e+04 -2.87088e+03 -2.57643e+05 6.16696e+02 -1.43251e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59639e+04 -8.72868e+04 1.46529e+06 2.99551e+02 1.88538e+02 Constr. rmsd 2.95349e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40824999 vol min/aver 0.339! load imb.: force 11.1% pme mesh/force 1.096 Step Time 40825000 81650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41594e+03 2.43483e+04 1.81559e+04 1.76376e+02 3.50471e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58539e+04 -2.12234e+03 -2.59196e+05 6.27309e+02 -1.44236e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54482e+04 -8.87878e+04 1.46542e+06 2.96791e+02 3.32424e+02 Constr. rmsd 3.04838e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40825999 vol min/aver 0.330! load imb.: force 11.0% pme mesh/force 1.108 Step Time 40826000 81652.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45141e+03 2.41233e+04 1.80561e+04 2.47944e+02 3.62620e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58970e+04 -1.96518e+03 -2.59410e+05 6.24300e+02 -1.44349e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49069e+04 -8.94420e+04 1.46547e+06 2.93893e+02 4.01033e+02 Constr. rmsd 2.91305e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40826999 vol min/aver 0.352! load imb.: force 10.5% pme mesh/force 1.082 Step Time 40827000 81654.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34630e+03 2.40726e+04 1.79772e+04 1.41702e+02 3.60786e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62933e+04 -2.43964e+03 -2.59582e+05 6.50929e+02 -1.44931e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43801e+04 -9.05513e+04 1.46542e+06 2.91073e+02 -1.67608e+02 Constr. rmsd 2.96214e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40827999 vol min/aver 0.365! load imb.: force 11.5% pme mesh/force 1.111 Step Time 40828000 81656.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45806e+03 2.46245e+04 1.80441e+04 2.12759e+02 3.45055e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64498e+04 -1.45300e+03 -2.60372e+05 6.15806e+02 -1.43969e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48909e+04 -8.90783e+04 1.46546e+06 2.93807e+02 4.06388e+02 Constr. rmsd 3.02877e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40828999 vol min/aver 0.342! load imb.: force 11.2% pme mesh/force 1.057 Step Time 40829000 81658.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50328e+03 2.45349e+04 1.81032e+04 1.91432e+02 3.51247e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61531e+04 -2.46015e+03 -2.58363e+05 6.31424e+02 -1.43193e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50791e+04 -8.81144e+04 1.46542e+06 2.94815e+02 7.89728e+01 Constr. rmsd 3.01121e-06 DD step 40829999 vol min/aver 0.346 load imb.: force 12.6% pme mesh/force 1.092 Step Time 40830000 81660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51364e+03 2.44126e+04 1.81786e+04 1.75562e+02 3.45705e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62611e+04 -2.30986e+03 -2.58835e+05 5.95392e+02 -1.43551e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54920e+04 -8.80586e+04 1.46559e+06 2.97025e+02 -7.68576e+00 Constr. rmsd 3.06351e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40830999 vol min/aver 0.352! load imb.: force 11.5% pme mesh/force 1.079 Step Time 40831000 81662.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45156e+03 2.44170e+04 1.79509e+04 2.11102e+02 3.46139e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62895e+04 -2.60133e+03 -2.58789e+05 5.81374e+02 -1.44027e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54541e+04 -8.85733e+04 1.46566e+06 2.96822e+02 1.01975e+02 Constr. rmsd 3.06397e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40831999 vol min/aver 0.340! load imb.: force 12.0% pme mesh/force 1.048 Step Time 40832000 81664.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64631e+03 2.42613e+04 1.80463e+04 2.14587e+02 3.53253e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63337e+04 -2.61136e+03 -2.58732e+05 6.22739e+02 -1.43686e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58693e+04 -8.78168e+04 1.46577e+06 2.99045e+02 3.75085e+02 Constr. rmsd 3.04023e-06 DD step 40832999 vol min/aver 0.334 load imb.: force 12.4% pme mesh/force 1.071 Step Time 40833000 81666.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40147e+03 2.41818e+04 1.81057e+04 1.85904e+02 3.46212e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60238e+04 -2.65518e+03 -2.58705e+05 6.32629e+02 -1.44367e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54432e+04 -8.89233e+04 1.46568e+06 2.96764e+02 -3.58971e+01 Constr. rmsd 3.03410e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40833999 vol min/aver 0.340! load imb.: force 10.0% pme mesh/force 1.055 Step Time 40834000 81668.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49416e+03 2.44372e+04 1.78546e+04 1.68701e+02 3.38131e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63225e+04 -2.73606e+03 -2.59163e+05 6.46328e+02 -1.44594e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50616e+04 -8.95326e+04 1.46581e+06 2.94721e+02 -1.34012e+02 Constr. rmsd 2.95190e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40834999 vol min/aver 0.351! load imb.: force 10.7% pme mesh/force 1.049 Step Time 40835000 81670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34702e+03 2.42843e+04 1.78538e+04 1.70696e+02 3.49109e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63695e+04 -2.13104e+03 -2.60201e+05 6.10359e+02 -1.45206e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55119e+04 -8.96939e+04 1.46578e+06 2.97131e+02 1.51778e+02 Constr. rmsd 3.11213e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40835999 vol min/aver 0.359! load imb.: force 9.8% pme mesh/force 1.036 Step Time 40836000 81672.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32738e+03 2.45347e+04 1.76974e+04 1.80777e+02 3.39722e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62101e+04 -2.25628e+03 -2.58830e+05 6.26184e+02 -1.44112e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43146e+04 -8.97979e+04 1.46576e+06 2.90723e+02 4.80687e+02 Constr. rmsd 3.07672e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 40836999 vol min/aver 0.355! load imb.: force 10.3% pme mesh/force 1.021 Step Time 40837000 81674.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52600e+03 2.39827e+04 1.79185e+04 1.94341e+02 3.47972e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63933e+04 -1.72621e+03 -2.60368e+05 6.07531e+02 -1.44992e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50155e+04 -8.99763e+04 1.46578e+06 2.94474e+02 -2.61238e+01 Constr. rmsd 2.97784e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40837999 vol min/aver 0.354! load imb.: force 12.6% pme mesh/force 1.073 Step Time 40838000 81676.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55345e+03 2.43126e+04 1.78980e+04 1.71492e+02 3.41974e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62698e+04 -2.38559e+03 -2.59216e+05 5.89137e+02 -1.44387e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48111e+04 -8.95761e+04 1.46593e+06 2.93380e+02 -3.60290e+02 Constr. rmsd 2.94872e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40838999 vol min/aver 0.333! load imb.: force 9.0% pme mesh/force 1.062 Step Time 40839000 81678.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56418e+03 2.37873e+04 1.79612e+04 1.83739e+02 3.40811e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64283e+04 -2.48335e+03 -2.59637e+05 6.54567e+02 -1.45133e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55489e+04 -8.95840e+04 1.46595e+06 2.97329e+02 -3.08603e+02 Constr. rmsd 2.97233e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40839999 vol min/aver 0.338! load imb.: force 11.3% pme mesh/force 1.068 Step Time 40840000 81680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45837e+03 2.42806e+04 1.79224e+04 1.87050e+02 3.43269e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63303e+04 -1.89094e+03 -2.59800e+05 6.33938e+02 -1.44446e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49285e+04 -8.95175e+04 1.46596e+06 2.94009e+02 8.69106e+01 Constr. rmsd 2.91983e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40840999 vol min/aver 0.325! load imb.: force 11.9% pme mesh/force 1.079 Step Time 40841000 81682.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56674e+03 2.46739e+04 1.80611e+04 1.55711e+02 3.44221e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61735e+04 -2.32333e+03 -2.59335e+05 6.35066e+02 -1.43950e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47219e+04 -8.92284e+04 1.46596e+06 2.92903e+02 1.05831e+02 Constr. rmsd 2.89770e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40841999 vol min/aver 0.333! load imb.: force 8.8% pme mesh/force 1.063 Step Time 40842000 81684.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60683e+03 2.45788e+04 1.79541e+04 1.75562e+02 3.34794e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63999e+04 -2.26801e+03 -2.59118e+05 6.48042e+02 -1.43674e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52773e+04 -8.83972e+04 1.46608e+06 2.95876e+02 -2.08225e+02 Constr. rmsd 2.88127e-06 DD step 40842999 vol min/aver 0.326 load imb.: force 11.2% pme mesh/force 1.043 Step Time 40843000 81686.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34994e+03 2.45577e+04 1.78388e+04 1.55446e+02 3.43856e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61103e+04 -2.97131e+03 -2.57986e+05 6.09524e+02 -1.43897e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50399e+04 -8.88575e+04 1.46605e+06 2.94605e+02 1.88747e+02 Constr. rmsd 3.06919e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40843999 vol min/aver 0.363! load imb.: force 11.9% pme mesh/force 1.100 Step Time 40844000 81688.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56012e+03 2.48146e+04 1.78753e+04 1.90638e+02 3.45126e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64017e+04 -2.13152e+03 -2.59957e+05 6.08521e+02 -1.44186e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55639e+04 -8.86222e+04 1.46616e+06 2.97410e+02 -3.44245e+02 Constr. rmsd 3.03037e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40844999 vol min/aver 0.331! load imb.: force 11.3% pme mesh/force 1.042 Step Time 40845000 81690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66135e+03 2.45831e+04 1.78897e+04 1.68676e+02 3.49690e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65138e+04 -1.98688e+03 -2.59141e+05 6.24340e+02 -1.43190e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58747e+04 -8.73154e+04 1.46613e+06 2.99074e+02 2.99454e+02 Constr. rmsd 3.07667e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40845999 vol min/aver 0.342! load imb.: force 12.8% pme mesh/force 1.081 Step Time 40846000 81692.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65914e+03 2.47040e+04 1.78468e+04 1.84531e+02 3.43158e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64588e+04 -2.24130e+03 -2.58570e+05 6.42229e+02 -1.42884e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55905e+04 -8.72938e+04 1.46610e+06 2.97552e+02 -1.52001e+02 Constr. rmsd 3.05791e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40846999 vol min/aver 0.339! load imb.: force 12.4% pme mesh/force 1.086 Step Time 40847000 81694.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64719e+03 2.44507e+04 1.79676e+04 1.97392e+02 3.39629e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62951e+04 -2.73438e+03 -2.58327e+05 6.21744e+02 -1.43486e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58796e+04 -8.76060e+04 1.46610e+06 2.99100e+02 -3.52103e+02 Constr. rmsd 2.90815e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40847999 vol min/aver 0.328! load imb.: force 12.9% pme mesh/force 1.055 Step Time 40848000 81696.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39130e+03 2.45291e+04 1.79388e+04 2.07805e+02 3.39055e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61631e+04 -1.99549e+03 -2.59340e+05 6.21868e+02 -1.44093e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58619e+04 -8.82315e+04 1.46620e+06 2.99005e+02 -1.06036e+02 Constr. rmsd 3.01958e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 40848999 vol min/aver 0.349! load imb.: force 20.7% pme mesh/force 1.000 Step Time 40849000 81698.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53112e+03 2.40512e+04 1.80166e+04 2.11352e+02 3.51183e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63888e+04 -2.48375e+03 -2.58534e+05 5.99544e+02 -1.43708e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55025e+04 -8.82052e+04 1.46620e+06 2.97081e+02 -1.48106e+02 Constr. rmsd 2.93706e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 40849999 vol min/aver 0.349! load imb.: force 11.9% pme mesh/force 1.069 Step Time 40850000 81700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52299e+03 2.45373e+04 1.79546e+04 1.56598e+02 3.41850e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62892e+04 -2.41543e+03 -2.58727e+05 6.34824e+02 -1.43628e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56936e+04 -8.79349e+04 1.46638e+06 2.98104e+02 -3.11297e+02 Constr. rmsd 3.12712e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 40850999 vol min/aver 0.354! load imb.: force 8.5% pme mesh/force 1.105 Step Time 40851000 81702.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57206e+03 2.40369e+04 1.79263e+04 1.95008e+02 3.43126e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62298e+04 -2.02632e+03 -2.59233e+05 6.34491e+02 -1.44234e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49029e+04 -8.93308e+04 1.46625e+06 2.93872e+02 -3.21488e+01 Constr. rmsd 2.98327e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 40851999 vol min/aver 0.357! load imb.: force 10.9% pme mesh/force 1.096 Step Time 40852000 81704.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44752e+03 2.39092e+04 1.81075e+04 1.96950e+02 3.43244e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60214e+04 -1.69689e+03 -2.59095e+05 6.43796e+02 -1.44033e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51107e+04 -8.89226e+04 1.46633e+06 2.94984e+02 6.71289e+01 Constr. rmsd 2.98501e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40852999 vol min/aver 0.360! load imb.: force 11.2% pme mesh/force 1.086 Step Time 40853000 81706.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43201e+03 2.41658e+04 1.79974e+04 1.87490e+02 3.42444e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60103e+04 -1.65632e+03 -2.59411e+05 6.22577e+02 -1.44227e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55996e+04 -8.86274e+04 1.46639e+06 2.97601e+02 -1.42135e+02 Constr. rmsd 2.94364e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 40853999 vol min/aver 0.359! load imb.: force 11.4% pme mesh/force 1.095 Step Time 40854000 81708.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60598e+03 2.40136e+04 1.79969e+04 1.54452e+02 3.35604e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60590e+04 -2.49101e+03 -2.58631e+05 6.17917e+02 -1.44318e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54688e+04 -8.88497e+04 1.46650e+06 2.96901e+02 -2.27639e+02 Constr. rmsd 2.83533e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 40854999 vol min/aver 0.356! load imb.: force 12.1% pme mesh/force 1.056 Step Time 40855000 81710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54800e+03 2.45551e+04 1.80189e+04 2.08719e+02 3.53994e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61611e+04 -2.42466e+03 -2.58450e+05 6.50980e+02 -1.43191e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50239e+04 -8.81675e+04 1.46657e+06 2.94520e+02 1.51959e+02 Constr. rmsd 2.94644e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 40855999 vol min/aver 0.318! load imb.: force 12.9% pme mesh/force 1.056 Step Time 40856000 81712.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57268e+03 2.40415e+04 1.79114e+04 2.04099e+02 3.45402e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63790e+04 -2.73087e+03 -2.58947e+05 6.05107e+02 -1.44510e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49203e+04 -8.95901e+04 1.46652e+06 2.93965e+02 2.23455e+01 Constr. rmsd 2.94914e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 40856999 vol min/aver 0.352! load imb.: force 12.0% pme mesh/force 1.048 Step Time 40857000 81714.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44732e+03 2.42328e+04 1.78559e+04 1.70050e+02 3.45144e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62751e+04 -2.47315e+03 -2.59794e+05 6.35430e+02 -1.45199e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53048e+04 -8.98945e+04 1.46670e+06 2.96023e+02 1.74995e+02 Constr. rmsd 2.86538e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40857999 vol min/aver 0.343! load imb.: force 10.2% pme mesh/force 1.082 Step Time 40858000 81716.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47835e+03 2.41321e+04 1.80656e+04 1.83493e+02 3.42729e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60352e+04 -2.46157e+03 -2.59081e+05 6.29255e+02 -1.44592e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45888e+04 -9.00027e+04 1.46675e+06 2.92191e+02 -2.56573e+02 Constr. rmsd 2.91771e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40858999 vol min/aver 0.342! load imb.: force 9.9% pme mesh/force 1.066 Step Time 40859000 81718.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43956e+03 2.44556e+04 1.79203e+04 1.83183e+02 3.43306e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61283e+04 -2.43732e+03 -2.58919e+05 6.44982e+02 -1.44151e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51634e+04 -8.89877e+04 1.46664e+06 2.95266e+02 -7.59350e+01 Constr. rmsd 2.94033e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 40859999 vol min/aver 0.343! load imb.: force 10.6% pme mesh/force 1.087 Step Time 40860000 81720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55013e+03 2.44298e+04 1.79484e+04 1.79642e+02 3.39826e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62209e+04 -2.26796e+03 -2.59525e+05 6.39486e+02 -1.44427e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58407e+04 -8.85859e+04 1.46661e+06 2.98892e+02 2.61984e+01 Constr. rmsd 3.03394e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40860999 vol min/aver 0.327! load imb.: force 10.9% pme mesh/force 1.072 Step Time 40861000 81722.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49074e+03 2.45780e+04 1.77473e+04 1.76150e+02 3.35615e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60515e+04 -1.95525e+03 -2.59194e+05 6.36519e+02 -1.44113e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55777e+04 -8.85357e+04 1.46668e+06 2.97484e+02 -8.77173e+01 Constr. rmsd 2.96187e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40861999 vol min/aver 0.345! load imb.: force 11.2% pme mesh/force 1.072 Step Time 40862000 81724.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40975e+03 2.42773e+04 1.82150e+04 1.65431e+02 3.47307e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61933e+04 -2.09007e+03 -2.58750e+05 6.13698e+02 -1.43493e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54281e+04 -8.80646e+04 1.46678e+06 2.96683e+02 3.11229e+02 Constr. rmsd 3.04033e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40862999 vol min/aver 0.345! load imb.: force 11.1% pme mesh/force 1.123 Step Time 40863000 81726.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64011e+03 2.42556e+04 1.77388e+04 1.62351e+02 3.44590e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61884e+04 -1.82153e+03 -2.59179e+05 5.84280e+02 -1.43985e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50834e+04 -8.89016e+04 1.46689e+06 2.94838e+02 -2.73461e+02 Constr. rmsd 2.95562e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40863999 vol min/aver 0.343! load imb.: force 10.0% pme mesh/force 1.095 Step Time 40864000 81728.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39711e+03 2.45431e+04 1.78857e+04 1.71039e+02 3.46478e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59479e+04 -2.37638e+03 -2.59009e+05 5.92260e+02 -1.44383e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55545e+04 -8.88287e+04 1.46694e+06 2.97359e+02 3.66098e+02 Constr. rmsd 2.98090e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40864999 vol min/aver 0.352! load imb.: force 13.6% pme mesh/force 1.066 Step Time 40865000 81730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54487e+03 2.45269e+04 1.79189e+04 1.69522e+02 3.42395e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61803e+04 -2.44166e+03 -2.58553e+05 6.21169e+02 -1.43609e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54567e+04 -8.81522e+04 1.46696e+06 2.96836e+02 -2.14085e+02 Constr. rmsd 2.95194e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40865999 vol min/aver 0.334! load imb.: force 15.0% pme mesh/force 1.102 Step Time 40866000 81732.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70010e+03 2.45923e+04 1.78688e+04 1.78440e+02 3.54129e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59604e+04 -2.18352e+03 -2.58217e+05 6.41192e+02 -1.42918e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48429e+04 -8.80750e+04 1.46698e+06 2.93551e+02 3.41524e+02 Constr. rmsd 2.94443e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40866999 vol min/aver 0.335! load imb.: force 10.4% pme mesh/force 1.080 Step Time 40867000 81734.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39466e+03 2.48352e+04 1.77607e+04 1.49498e+02 3.35745e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59117e+04 -2.54718e+03 -2.58574e+05 6.01756e+02 -1.44110e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49858e+04 -8.91244e+04 1.46704e+06 2.94316e+02 -3.24265e+02 Constr. rmsd 2.97647e-06 DD step 40867999 vol min/aver 0.343 load imb.: force 7.7% pme mesh/force 1.103 Step Time 40868000 81736.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61607e+03 2.43681e+04 1.79104e+04 1.92413e+02 3.53398e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61853e+04 -2.25005e+03 -2.59017e+05 5.98457e+02 -1.43862e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54510e+04 -8.84110e+04 1.46715e+06 2.96806e+02 5.03685e+02 Constr. rmsd 2.97854e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40868999 vol min/aver 0.344! load imb.: force 11.1% pme mesh/force 1.115 Step Time 40869000 81738.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36883e+03 2.45549e+04 1.78923e+04 1.84909e+02 3.48368e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60966e+04 -2.10020e+03 -2.59202e+05 6.05752e+02 -1.44116e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46996e+04 -8.94162e+04 1.46718e+06 2.92783e+02 3.14219e+02 Constr. rmsd 2.82901e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40869999 vol min/aver 0.336! load imb.: force 9.8% pme mesh/force 1.099 Step Time 40870000 81740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35223e+03 2.43867e+04 1.78757e+04 1.93352e+02 3.39093e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61228e+04 -2.43625e+03 -2.59462e+05 6.15827e+02 -1.44961e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54843e+04 -8.94765e+04 1.46706e+06 2.96984e+02 -9.84944e+01 Constr. rmsd 2.93759e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40870999 vol min/aver 0.337! load imb.: force 13.0% pme mesh/force 1.098 Step Time 40871000 81742.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34826e+03 2.46317e+04 1.79104e+04 2.03318e+02 3.35018e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59464e+04 -2.70137e+03 -2.59173e+05 6.09878e+02 -1.44874e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46857e+04 -9.01885e+04 1.46732e+06 2.92709e+02 -3.30540e+02 Constr. rmsd 2.98909e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40871999 vol min/aver 0.345! load imb.: force 10.6% pme mesh/force 1.078 Step Time 40872000 81744.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49041e+03 2.40525e+04 1.79711e+04 1.60489e+02 3.48382e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61032e+04 -1.91125e+03 -2.59858e+05 5.82074e+02 -1.44926e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57616e+04 -8.91645e+04 1.46743e+06 2.98468e+02 -5.35189e+01 Constr. rmsd 2.96944e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40872999 vol min/aver 0.338! load imb.: force 11.5% pme mesh/force 1.079 Step Time 40873000 81746.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32707e+03 2.47277e+04 1.79425e+04 2.30661e+02 3.43891e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58947e+04 -3.01524e+03 -2.58408e+05 6.34781e+02 -1.44226e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49290e+04 -8.92975e+04 1.46734e+06 2.94012e+02 -7.10017e+01 Constr. rmsd 3.08359e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40873999 vol min/aver 0.344! load imb.: force 8.7% pme mesh/force 1.085 Step Time 40874000 81748.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57355e+03 2.42694e+04 1.79718e+04 1.88913e+02 3.44050e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59511e+04 -2.27129e+03 -2.58338e+05 6.20556e+02 -1.43593e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53034e+04 -8.82896e+04 1.46738e+06 2.96016e+02 2.62683e+01 Constr. rmsd 3.08989e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 40874999 vol min/aver 0.338! load imb.: force 13.9% pme mesh/force 1.050 Step Time 40875000 81750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47263e+03 2.43758e+04 1.81786e+04 2.12550e+02 3.37662e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56359e+04 -2.73801e+03 -2.57799e+05 5.87067e+02 -1.43698e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59561e+04 -8.77420e+04 1.46730e+06 2.99509e+02 -1.76556e+02 Constr. rmsd 3.14740e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40875999 vol min/aver 0.351! load imb.: force 9.6% pme mesh/force 1.065 Step Time 40876000 81752.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31508e+03 2.46062e+04 1.78750e+04 1.85876e+02 3.45036e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58551e+04 -2.45163e+03 -2.58392e+05 5.90010e+02 -1.43966e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53545e+04 -8.86117e+04 1.46726e+06 2.96289e+02 1.79282e+02 Constr. rmsd 3.14290e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40876999 vol min/aver 0.363! load imb.: force 10.7% pme mesh/force 1.061 Step Time 40877000 81754.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46574e+03 2.42827e+04 1.79412e+04 1.96011e+02 3.43048e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61441e+04 -1.78747e+03 -2.59305e+05 6.33780e+02 -1.43998e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54267e+04 -8.85712e+04 1.46741e+06 2.96676e+02 6.64089e+02 Constr. rmsd 3.16552e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40877999 vol min/aver 0.348! load imb.: force 10.8% pme mesh/force 1.065 Step Time 40878000 81756.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39962e+03 2.45316e+04 1.77392e+04 1.42039e+02 3.36196e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58695e+04 -2.15340e+03 -2.58701e+05 5.96474e+02 -1.44214e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58211e+04 -8.83927e+04 1.46763e+06 2.98787e+02 3.97470e+02 Constr. rmsd 3.07192e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 40878999 vol min/aver 0.343! load imb.: force 8.8% pme mesh/force 1.078 Step Time 40879000 81758.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39864e+03 2.46394e+04 1.79173e+04 1.99869e+02 3.39506e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60768e+04 -2.21785e+03 -2.59243e+05 5.96920e+02 -1.44237e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51076e+04 -8.91295e+04 1.46767e+06 2.94967e+02 3.20987e+02 Constr. rmsd 2.90621e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40879999 vol min/aver 0.345! load imb.: force 9.4% pme mesh/force 1.092 Step Time 40880000 81760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42679e+03 2.44761e+04 1.78088e+04 1.86669e+02 3.37041e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59390e+04 -2.66631e+03 -2.58105e+05 6.24694e+02 -1.43939e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51934e+04 -8.87454e+04 1.46760e+06 2.95427e+02 1.86284e+02 Constr. rmsd 3.00047e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 40880999 vol min/aver 0.326! load imb.: force 12.0% pme mesh/force 1.042 Step Time 40881000 81762.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44809e+03 2.45025e+04 1.77851e+04 1.92458e+02 3.44696e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61419e+04 -2.45090e+03 -2.58615e+05 6.41343e+02 -1.43908e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56460e+04 -8.82615e+04 1.46768e+06 2.97849e+02 -8.81337e+01 Constr. rmsd 2.95172e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40881999 vol min/aver 0.344! load imb.: force 11.9% pme mesh/force 1.065 Step Time 40882000 81764.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53125e+03 2.41442e+04 1.77854e+04 1.48016e+02 3.44282e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61234e+04 -2.20523e+03 -2.58663e+05 6.67968e+02 -1.44025e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54524e+04 -8.85724e+04 1.46766e+06 2.96813e+02 8.79070e+01 Constr. rmsd 3.05539e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40882999 vol min/aver 0.343! load imb.: force 10.4% pme mesh/force 1.085 Step Time 40883000 81766.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49305e+03 2.48558e+04 1.77763e+04 2.01089e+02 3.42955e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59714e+04 -2.22770e+03 -2.59114e+05 6.01470e+02 -1.44013e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55506e+04 -8.84627e+04 1.46779e+06 2.97339e+02 1.36333e+02 Constr. rmsd 3.04571e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40883999 vol min/aver 0.342! load imb.: force 9.9% pme mesh/force 1.070 Step Time 40884000 81768.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49595e+03 2.44286e+04 1.77567e+04 2.19665e+02 3.37435e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60941e+04 -2.32368e+03 -2.58585e+05 6.20838e+02 -1.43918e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56568e+04 -8.82615e+04 1.46774e+06 2.97907e+02 3.34398e+02 Constr. rmsd 3.13333e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40884999 vol min/aver 0.318! load imb.: force 12.6% pme mesh/force 1.044 Step Time 40885000 81770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34214e+03 2.42783e+04 1.78944e+04 1.89450e+02 3.36520e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61825e+04 -2.70399e+03 -2.58234e+05 5.96812e+02 -1.44089e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57557e+04 -8.83338e+04 1.46773e+06 2.98436e+02 -2.27704e+02 Constr. rmsd 3.20883e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40885999 vol min/aver 0.300! load imb.: force 15.0% pme mesh/force 1.079 Step Time 40886000 81772.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39900e+03 2.45288e+04 1.78286e+04 1.50332e+02 3.45179e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60529e+04 -2.54074e+03 -2.58388e+05 6.21965e+02 -1.43896e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55149e+04 -8.83810e+04 1.46785e+06 2.97147e+02 1.52942e+02 Constr. rmsd 3.09946e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40886999 vol min/aver 0.315! load imb.: force 10.4% pme mesh/force 1.083 Step Time 40887000 81774.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46097e+03 2.42621e+04 1.78898e+04 1.67838e+02 3.41109e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61296e+04 -2.13383e+03 -2.59649e+05 6.10951e+02 -1.44850e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54723e+04 -8.93778e+04 1.46790e+06 2.96920e+02 1.82138e+02 Constr. rmsd 3.09450e-06 DD step 40887999 vol min/aver 0.331 load imb.: force 11.7% pme mesh/force 1.069 Step Time 40888000 81776.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59195e+03 2.43660e+04 1.78373e+04 1.82375e+02 3.48399e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59529e+04 -2.42773e+03 -2.59483e+05 6.34014e+02 -1.44863e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52837e+04 -8.95790e+04 1.46801e+06 2.95910e+02 4.01155e+02 Constr. rmsd 2.90986e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40888999 vol min/aver 0.301! load imb.: force 11.3% pme mesh/force 1.108 Step Time 40889000 81778.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45503e+03 2.39113e+04 1.78568e+04 1.49659e+02 3.40107e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59843e+04 -2.21078e+03 -2.59398e+05 6.21156e+02 -1.45229e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51367e+04 -9.00926e+04 1.46802e+06 2.95123e+02 -2.00793e+02 Constr. rmsd 3.04267e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40889999 vol min/aver 0.300! load imb.: force 11.8% pme mesh/force 1.050 Step Time 40890000 81780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45050e+03 2.43443e+04 1.78208e+04 1.66784e+02 3.43897e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57487e+04 -2.97661e+03 -2.58435e+05 5.76099e+02 -1.44866e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52450e+04 -8.96209e+04 1.46807e+06 2.95703e+02 -2.17986e+02 Constr. rmsd 2.94444e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40890999 vol min/aver 0.300! load imb.: force 8.6% pme mesh/force 1.102 Step Time 40891000 81782.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62781e+03 2.47513e+04 1.77483e+04 1.41379e+02 3.40791e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61319e+04 -2.79805e+03 -2.58210e+05 6.54901e+02 -1.43545e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51817e+04 -8.83633e+04 1.46825e+06 2.95364e+02 -2.79272e+02 Constr. rmsd 2.94076e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40891999 vol min/aver 0.315! load imb.: force 9.2% pme mesh/force 1.091 Step Time 40892000 81784.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49824e+03 2.42694e+04 1.79292e+04 1.80889e+02 3.43416e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59401e+04 -2.52759e+03 -2.58467e+05 5.99701e+02 -1.44143e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53860e+04 -8.87573e+04 1.46820e+06 2.96458e+02 8.33142e+01 Constr. rmsd 3.00682e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40892999 vol min/aver 0.314! load imb.: force 8.3% pme mesh/force 1.081 Step Time 40893000 81786.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56023e+03 2.41859e+04 1.79685e+04 1.74636e+02 3.56774e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59604e+04 -3.19724e+03 -2.58573e+05 6.16488e+02 -1.44736e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55115e+04 -8.92248e+04 1.46809e+06 2.97130e+02 -2.09319e+02 Constr. rmsd 2.88770e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40893999 vol min/aver 0.319! load imb.: force 10.7% pme mesh/force 1.111 Step Time 40894000 81788.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55142e+03 2.44902e+04 1.79407e+04 1.91187e+02 3.43944e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59030e+04 -2.94726e+03 -2.58533e+05 6.32180e+02 -1.44332e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50813e+04 -8.92508e+04 1.46813e+06 2.94827e+02 -1.11161e+02 Constr. rmsd 2.96052e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40894999 vol min/aver 0.322! load imb.: force 9.7% pme mesh/force 1.088 Step Time 40895000 81790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55031e+03 2.47038e+04 1.81099e+04 2.17491e+02 3.44867e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60246e+04 -2.82937e+03 -2.58873e+05 6.05510e+02 -1.44042e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52242e+04 -8.88176e+04 1.46826e+06 2.95592e+02 -7.13987e+01 Constr. rmsd 2.95829e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40895999 vol min/aver 0.339! load imb.: force 22.7% pme mesh/force 0.973 Step Time 40896000 81792.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43152e+03 2.45625e+04 1.81948e+04 1.84260e+02 3.48707e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58007e+04 -2.65859e+03 -2.58526e+05 6.09714e+02 -1.43914e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45331e+04 -8.93813e+04 1.46828e+06 2.91893e+02 1.54664e+02 Constr. rmsd 2.87337e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40896999 vol min/aver 0.335! load imb.: force 11.4% pme mesh/force 1.075 Step Time 40897000 81794.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51692e+03 2.42872e+04 1.81647e+04 1.77934e+02 3.46813e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58029e+04 -2.17627e+03 -2.59374e+05 5.93336e+02 -1.44539e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59630e+04 -8.85761e+04 1.46810e+06 2.99546e+02 -2.29961e+02 Constr. rmsd 3.03414e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40897999 vol min/aver 0.348! load imb.: force 10.3% pme mesh/force 1.099 Step Time 40898000 81796.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55499e+03 2.45920e+04 1.81177e+04 2.07490e+02 3.54437e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56711e+04 -2.73972e+03 -2.58626e+05 5.84988e+02 -1.44093e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47897e+04 -8.93032e+04 1.46820e+06 2.93266e+02 3.11098e+02 Constr. rmsd 2.95482e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40898999 vol min/aver 0.336! load imb.: force 11.2% pme mesh/force 1.072 Step Time 40899000 81798.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58579e+03 2.46277e+04 1.80419e+04 1.96476e+02 3.38114e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58646e+04 -2.38025e+03 -2.58211e+05 5.93555e+02 -1.43300e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57926e+04 -8.75070e+04 1.46811e+06 2.98634e+02 3.69746e+02 Constr. rmsd 3.12786e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40899999 vol min/aver 0.328! load imb.: force 8.8% pme mesh/force 1.083 Step Time 40900000 81800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40818e+03 2.43816e+04 1.79592e+04 1.55892e+02 3.54237e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59185e+04 -2.34604e+03 -2.58562e+05 5.97946e+02 -1.43945e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54581e+04 -8.84866e+04 1.46818e+06 2.96844e+02 4.34223e+02 Constr. rmsd 3.17263e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40900999 vol min/aver 0.331! load imb.: force 8.1% pme mesh/force 1.104 Step Time 40901000 81802.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36847e+03 2.38715e+04 1.78642e+04 1.70474e+02 3.50904e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58540e+04 -2.75555e+03 -2.58968e+05 5.97471e+02 -1.45489e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47652e+04 -9.07234e+04 1.46839e+06 2.93135e+02 4.77699e+02 Constr. rmsd 3.08049e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40901999 vol min/aver 0.311! load imb.: force 8.9% pme mesh/force 1.057 Step Time 40902000 81804.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53964e+03 2.45503e+04 1.77997e+04 1.79035e+02 3.33888e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58482e+04 -2.43576e+03 -2.58896e+05 5.56645e+02 -1.44519e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49584e+04 -8.95606e+04 1.46844e+06 2.94169e+02 4.75369e+02 Constr. rmsd 2.89184e-06 DD step 40902999 vol min/aver 0.311 load imb.: force 13.7% pme mesh/force 1.058 Step Time 40903000 81806.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44457e+03 2.42265e+04 1.80602e+04 1.86651e+02 3.57616e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60536e+04 -3.09812e+03 -2.58496e+05 6.30954e+02 -1.44415e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51208e+04 -8.92945e+04 1.46862e+06 2.95038e+02 1.72413e+01 Constr. rmsd 3.16043e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40903999 vol min/aver 0.331! load imb.: force 10.1% pme mesh/force 1.074 Step Time 40904000 81808.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56604e+03 2.45927e+04 1.79056e+04 2.00220e+02 3.43923e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57992e+04 -2.16624e+03 -2.59012e+05 5.94959e+02 -1.44080e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53678e+04 -8.87124e+04 1.46876e+06 2.96360e+02 3.75973e+02 Constr. rmsd 3.10846e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40904999 vol min/aver 0.306! load imb.: force 9.9% pme mesh/force 1.038 Step Time 40905000 81810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55338e+03 2.42134e+04 1.80821e+04 1.82594e+02 3.49670e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57407e+04 -2.67561e+03 -2.58131e+05 6.62995e+02 -1.43875e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56252e+04 -8.82496e+04 1.46867e+06 2.97738e+02 -5.39305e+02 Constr. rmsd 3.02275e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40905999 vol min/aver 0.305! load imb.: force 10.9% pme mesh/force 1.058 Step Time 40906000 81812.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64945e+03 2.44702e+04 1.78801e+04 1.82097e+02 3.47342e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57319e+04 -2.48237e+03 -2.58780e+05 6.09699e+02 -1.44266e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60389e+04 -8.82267e+04 1.46856e+06 2.99952e+02 -1.70536e+02 Constr. rmsd 3.05651e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40906999 vol min/aver 0.319! load imb.: force 7.5% pme mesh/force 1.058 Step Time 40907000 81814.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54444e+03 2.45500e+04 1.79099e+04 1.77313e+02 3.41060e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59910e+04 -2.41964e+03 -2.58586e+05 6.21250e+02 -1.43801e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59941e+04 -8.78071e+04 1.46870e+06 2.99713e+02 -7.61572e+01 Constr. rmsd 3.06301e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40907999 vol min/aver 0.296! load imb.: force 9.3% pme mesh/force 1.064 Step Time 40908000 81816.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63039e+03 2.45456e+04 1.78747e+04 1.94726e+02 3.36813e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61699e+04 -2.37149e+03 -2.58983e+05 6.03611e+02 -1.43968e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48379e+04 -8.91299e+04 1.46882e+06 2.93524e+02 -7.43989e+01 Constr. rmsd 2.91910e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40908999 vol min/aver 0.312! load imb.: force 10.6% pme mesh/force 1.083 Step Time 40909000 81818.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55901e+03 2.40735e+04 1.78672e+04 1.59061e+02 3.34638e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58082e+04 -2.82269e+03 -2.59227e+05 5.79891e+02 -1.45656e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50546e+04 -9.06015e+04 1.46884e+06 2.94684e+02 -3.12910e+02 Constr. rmsd 2.97337e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40909999 vol min/aver 0.342! load imb.: force 15.1% pme mesh/force 1.064 Step Time 40910000 81820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48359e+03 2.46366e+04 1.76395e+04 1.84492e+02 3.34944e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58348e+04 -2.46197e+03 -2.59243e+05 6.25869e+02 -1.44951e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47924e+04 -9.01582e+04 1.46890e+06 2.93281e+02 -2.85899e+02 Constr. rmsd 2.99409e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40910999 vol min/aver 0.308! load imb.: force 9.8% pme mesh/force 1.108 Step Time 40911000 81822.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55786e+03 2.43033e+04 1.79238e+04 2.04807e+02 3.49847e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59667e+04 -2.38035e+03 -2.59342e+05 6.14707e+02 -1.44653e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47520e+04 -8.99010e+04 1.46892e+06 2.93064e+02 -2.66188e+02 Constr. rmsd 3.01836e-06 DD step 40911999 vol min/aver 0.307 load imb.: force 10.3% pme mesh/force 1.050 Step Time 40912000 81824.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47141e+03 2.39336e+04 1.78711e+04 1.67256e+02 3.49495e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57933e+04 -2.57206e+03 -2.58549e+05 5.98758e+02 -1.44791e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51098e+04 -8.96810e+04 1.46884e+06 2.94979e+02 -1.77875e+02 Constr. rmsd 2.98402e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40912999 vol min/aver 0.283! load imb.: force 8.0% pme mesh/force 1.049 Step Time 40913000 81826.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65109e+03 2.44332e+04 1.79427e+04 1.81879e+02 3.41606e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59411e+04 -2.86820e+03 -2.58343e+05 6.07964e+02 -1.44037e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54164e+04 -8.86205e+04 1.46893e+06 2.96621e+02 -1.20155e+02 Constr. rmsd 3.05998e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40913999 vol min/aver 0.297! load imb.: force 9.8% pme mesh/force 1.074 Step Time 40914000 81828.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59386e+03 2.45292e+04 1.79504e+04 1.65298e+02 3.47652e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57373e+04 -2.42420e+03 -2.58877e+05 6.17721e+02 -1.44231e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52751e+04 -8.89560e+04 1.46884e+06 2.95864e+02 -1.13173e+02 Constr. rmsd 2.86925e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40914999 vol min/aver 0.295! load imb.: force 11.7% pme mesh/force 1.094 Step Time 40915000 81830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64439e+03 2.44237e+04 1.77966e+04 1.89836e+02 3.39597e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60377e+04 -2.42722e+03 -2.59054e+05 6.19937e+02 -1.44373e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57600e+04 -8.86129e+04 1.46898e+06 2.98459e+02 3.62777e+02 Constr. rmsd 3.11263e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40915999 vol min/aver 0.289! load imb.: force 15.5% pme mesh/force 1.038 Step Time 40916000 81832.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31516e+03 2.43911e+04 1.77353e+04 1.71162e+02 3.28602e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58692e+04 -3.05282e+03 -2.58387e+05 6.03024e+02 -1.45069e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50299e+04 -9.00393e+04 1.46903e+06 2.94552e+02 1.69625e+01 Constr. rmsd 2.84142e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40916999 vol min/aver 0.334! load imb.: force 21.7% pme mesh/force 1.007 Step Time 40917000 81834.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49484e+03 2.44359e+04 1.77421e+04 1.89962e+02 3.43128e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59756e+04 -2.13081e+03 -2.60041e+05 6.28700e+02 -1.45273e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46899e+04 -9.05831e+04 1.46912e+06 2.92732e+02 1.99310e+02 Constr. rmsd 3.00385e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40917999 vol min/aver 0.338! load imb.: force 10.8% pme mesh/force 1.086 Step Time 40918000 81836.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57376e+03 2.41073e+04 1.77941e+04 1.44837e+02 3.36114e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61223e+04 -2.25642e+03 -2.59898e+05 5.81813e+02 -1.45470e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53973e+04 -9.00723e+04 1.46924e+06 2.96518e+02 1.22663e+01 Constr. rmsd 2.99642e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40918999 vol min/aver 0.343! load imb.: force 16.4% pme mesh/force 1.040 Step Time 40919000 81838.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49470e+03 2.40749e+04 1.79556e+04 1.94407e+02 3.54298e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60281e+04 -2.21702e+03 -2.59850e+05 6.07877e+02 -1.45169e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51336e+04 -9.00351e+04 1.46929e+06 2.95107e+02 -1.57419e+02 Constr. rmsd 3.06974e-06 DD step 40919999 vol min/aver 0.352 load imb.: force 14.2% pme mesh/force 1.068 Step Time 40920000 81840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51045e+03 2.46133e+04 1.79761e+04 1.90720e+02 3.52465e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59768e+04 -2.22800e+03 -2.59540e+05 5.96422e+02 -1.44379e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48467e+04 -8.95325e+04 1.46945e+06 2.93571e+02 1.41590e+02 Constr. rmsd 2.98875e-06 DD step 40920999 vol min/aver 0.320 load imb.: force 10.5% pme mesh/force 1.106 Step Time 40921000 81842.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28204e+03 2.43491e+04 1.79630e+04 1.77427e+02 3.45484e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60451e+04 -2.91892e+03 -2.58662e+05 6.18857e+02 -1.44691e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57288e+04 -8.89619e+04 1.46919e+06 2.98292e+02 5.96944e+01 Constr. rmsd 2.99224e-06 DD step 40921999 vol min/aver 0.339 load imb.: force 10.4% pme mesh/force 1.089 Step Time 40922000 81844.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48066e+03 2.45855e+04 1.76866e+04 1.80270e+02 3.41661e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60696e+04 -2.78117e+03 -2.58582e+05 6.09635e+02 -1.44334e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53627e+04 -8.89712e+04 1.46933e+06 2.96333e+02 -4.03561e+02 Constr. rmsd 3.01825e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40922999 vol min/aver 0.328! load imb.: force 8.6% pme mesh/force 1.091 Step Time 40923000 81846.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37780e+03 2.42662e+04 1.77987e+04 2.12383e+02 3.51517e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60213e+04 -2.52953e+03 -2.59068e+05 6.12029e+02 -1.44794e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56841e+04 -8.91098e+04 1.46944e+06 2.98053e+02 4.22807e+02 Constr. rmsd 3.08099e-06 DD step 40923999 vol min/aver 0.349 load imb.: force 8.7% pme mesh/force 1.069 Step Time 40924000 81848.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.78669e+03 2.42576e+04 1.79126e+04 2.07982e+02 3.39976e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61574e+04 -2.92623e+03 -2.58293e+05 5.99648e+02 -1.43898e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55375e+04 -8.83603e+04 1.46940e+06 2.97269e+02 -4.59833e+02 Constr. rmsd 3.01182e-06 DD step 40924999 vol min/aver 0.352 load imb.: force 11.6% pme mesh/force 1.098 Step Time 40925000 81850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44878e+03 2.45555e+04 1.79576e+04 2.00836e+02 3.42539e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59916e+04 -2.61169e+03 -2.58583e+05 5.92233e+02 -1.44023e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56870e+04 -8.83361e+04 1.46936e+06 2.98069e+02 -2.81898e+02 Constr. rmsd 3.00623e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40925999 vol min/aver 0.343! load imb.: force 9.5% pme mesh/force 1.095 Step Time 40926000 81852.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44115e+03 2.40802e+04 1.79152e+04 1.92883e+02 3.56971e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59413e+04 -3.10879e+03 -2.57782e+05 6.20005e+02 -1.44130e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41045e+04 -9.00260e+04 1.46942e+06 2.89599e+02 -4.07977e+01 Constr. rmsd 2.94698e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40926999 vol min/aver 0.342! load imb.: force 8.7% pme mesh/force 1.121 Step Time 40927000 81854.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51724e+03 2.41045e+04 1.79734e+04 1.78473e+02 3.47917e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59375e+04 -2.75290e+03 -2.58974e+05 6.27470e+02 -1.44909e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57908e+04 -8.91184e+04 1.46939e+06 2.98625e+02 -7.06115e+01 Constr. rmsd 3.06432e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40927999 vol min/aver 0.357! load imb.: force 10.3% pme mesh/force 1.127 Step Time 40928000 81856.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37110e+03 2.42510e+04 1.78777e+04 1.75288e+02 3.49841e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60036e+04 -2.75906e+03 -2.58571e+05 5.97078e+02 -1.44555e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56953e+04 -8.88602e+04 1.46935e+06 2.98113e+02 -8.94200e+01 Constr. rmsd 3.08828e-06 DD step 40928999 vol min/aver 0.368 load imb.: force 9.7% pme mesh/force 1.064 Step Time 40929000 81858.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50437e+03 2.43927e+04 1.77975e+04 1.43115e+02 3.45749e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59861e+04 -2.59789e+03 -2.58934e+05 6.32072e+02 -1.44619e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58691e+04 -8.87498e+04 1.46950e+06 2.99043e+02 -3.49956e+02 Constr. rmsd 2.98068e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40929999 vol min/aver 0.368! load imb.: force 9.7% pme mesh/force 1.082 Step Time 40930000 81860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66876e+03 2.46039e+04 1.78619e+04 1.62610e+02 3.33104e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60489e+04 -2.06206e+03 -2.59293e+05 6.67942e+02 -1.44010e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49829e+04 -8.90273e+04 1.46959e+06 2.94300e+02 -6.82791e+01 Constr. rmsd 3.07096e-06 DD step 40930999 vol min/aver 0.356 load imb.: force 10.9% pme mesh/force 1.064 Step Time 40931000 81862.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54233e+03 2.43223e+04 1.76488e+04 1.31536e+02 3.47280e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62384e+04 -2.89338e+03 -2.58863e+05 6.07897e+02 -1.44793e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53274e+04 -8.94653e+04 1.46961e+06 2.96144e+02 2.85932e+02 Constr. rmsd 2.92275e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40931999 vol min/aver 0.377! load imb.: force 8.0% pme mesh/force 1.081 Step Time 40932000 81864.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53795e+03 2.42339e+04 1.77245e+04 1.90175e+02 3.47459e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63127e+04 -2.30337e+03 -2.59708e+05 6.12926e+02 -1.44925e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51103e+04 -8.98144e+04 1.46962e+06 2.94982e+02 -1.23143e+02 Constr. rmsd 2.95247e-06 DD step 40932999 vol min/aver 0.364 load imb.: force 10.6% pme mesh/force 1.099 Step Time 40933000 81866.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62183e+03 2.42175e+04 1.78336e+04 2.08815e+02 3.35614e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61564e+04 -2.67331e+03 -2.59204e+05 5.69862e+02 -1.44913e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50597e+04 -8.98535e+04 1.46969e+06 2.94711e+02 8.86288e+01 Constr. rmsd 2.90211e-06 DD step 40933999 vol min/aver 0.347 load imb.: force 9.9% pme mesh/force 1.079 Step Time 40934000 81868.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49194e+03 2.40982e+04 1.79387e+04 2.03478e+02 3.49973e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59957e+04 -1.88961e+03 -2.60377e+05 5.96896e+02 -1.45442e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49624e+04 -9.04793e+04 1.46964e+06 2.94191e+02 3.98608e+02 Constr. rmsd 2.93309e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40934999 vol min/aver 0.345! load imb.: force 12.1% pme mesh/force 1.063 Step Time 40935000 81870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40766e+03 2.46079e+04 1.76770e+04 1.75500e+02 3.37471e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60048e+04 -2.20674e+03 -2.59431e+05 6.32368e+02 -1.44757e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47085e+04 -9.00489e+04 1.46981e+06 2.92831e+02 3.33452e+02 Constr. rmsd 2.92190e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40935999 vol min/aver 0.338! load imb.: force 11.3% pme mesh/force 1.069 Step Time 40936000 81872.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44380e+03 2.44844e+04 1.79711e+04 1.89878e+02 3.48495e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60090e+04 -1.30098e+03 -2.59703e+05 5.98984e+02 -1.43822e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56418e+04 -8.81797e+04 1.46975e+06 2.97827e+02 3.53442e+02 Constr. rmsd 3.05931e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40936999 vol min/aver 0.336! load imb.: force 11.2% pme mesh/force 1.048 Step Time 40937000 81874.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46988e+03 2.39256e+04 1.79972e+04 1.83266e+02 3.37102e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59965e+04 -2.14060e+03 -2.59429e+05 6.20528e+02 -1.45006e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48793e+04 -9.01267e+04 1.46974e+06 2.93745e+02 -4.22353e+02 Constr. rmsd 3.05832e-06 DD step 40937999 vol min/aver 0.348 load imb.: force 10.8% pme mesh/force 1.070 Step Time 40938000 81876.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41255e+03 2.39843e+04 1.79000e+04 1.88173e+02 3.52655e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59493e+04 -2.82825e+03 -2.58434e+05 6.03080e+02 -1.44699e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47840e+04 -8.99146e+04 1.46985e+06 2.93236e+02 -2.28084e+01 Constr. rmsd 2.97305e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40938999 vol min/aver 0.318! load imb.: force 12.8% pme mesh/force 1.041 Step Time 40939000 81878.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57171e+03 2.43172e+04 1.80625e+04 1.87437e+02 3.47020e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58679e+04 -1.65266e+03 -2.59599e+05 6.06009e+02 -1.44169e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49197e+04 -8.92494e+04 1.46975e+06 2.93962e+02 4.77440e+02 Constr. rmsd 3.03764e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40939999 vol min/aver 0.313! load imb.: force 9.5% pme mesh/force 1.071 Step Time 40940000 81880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55908e+03 2.44951e+04 1.76890e+04 1.84388e+02 3.48048e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58215e+04 -2.72065e+03 -2.59178e+05 5.97289e+02 -1.45072e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58248e+04 -8.92476e+04 1.46997e+06 2.98806e+02 -1.03062e+02 Constr. rmsd 3.02514e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40940999 vol min/aver 0.295! load imb.: force 12.2% pme mesh/force 1.071 Step Time 40941000 81882.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37147e+03 2.42855e+04 1.79411e+04 2.19955e+02 3.41853e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60129e+04 -2.49484e+03 -2.59205e+05 6.10632e+02 -1.44840e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50152e+04 -8.98247e+04 1.46990e+06 2.94473e+02 3.30066e+02 Constr. rmsd 3.08644e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40941999 vol min/aver 0.306! load imb.: force 15.9% pme mesh/force 1.065 Step Time 40942000 81884.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.73017e+03 2.42519e+04 1.78795e+04 1.75902e+02 3.45097e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60354e+04 -2.42947e+03 -2.59047e+05 5.84521e+02 -1.44369e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56857e+04 -8.86829e+04 1.46997e+06 2.98062e+02 -2.79243e+01 Constr. rmsd 3.00616e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40942999 vol min/aver 0.344! load imb.: force 11.2% pme mesh/force 1.088 Step Time 40943000 81886.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58791e+03 2.41733e+04 1.78092e+04 2.00165e+02 3.39128e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61098e+04 -2.54067e+03 -2.58961e+05 6.04035e+02 -1.44626e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61174e+04 -8.85089e+04 1.46982e+06 3.00373e+02 2.31127e+02 Constr. rmsd 3.00451e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40943999 vol min/aver 0.349! load imb.: force 9.6% pme mesh/force 1.055 Step Time 40944000 81888.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62368e+03 2.46449e+04 1.79210e+04 1.88430e+02 3.46333e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57629e+04 -2.25781e+03 -2.58741e+05 6.11126e+02 -1.43783e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50002e+04 -8.87829e+04 1.46999e+06 2.94393e+02 -1.84680e+02 Constr. rmsd 2.96243e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40944999 vol min/aver 0.338! load imb.: force 11.5% pme mesh/force 1.062 Step Time 40945000 81890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51880e+03 2.44820e+04 1.78801e+04 2.01380e+02 3.39122e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58564e+04 -2.74510e+03 -2.58563e+05 6.33393e+02 -1.44344e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55060e+04 -8.88385e+04 1.46985e+06 2.97100e+02 -2.42153e+02 Constr. rmsd 3.19319e-06 DD step 40945999 vol min/aver 0.331 load imb.: force 12.6% pme mesh/force 1.052 Step Time 40946000 81892.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64299e+03 2.44778e+04 1.80216e+04 1.59029e+02 3.43454e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58036e+04 -2.36485e+03 -2.58305e+05 5.81052e+02 -1.43549e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51034e+04 -8.84456e+04 1.46997e+06 2.94945e+02 -4.77335e+01 Constr. rmsd 3.09564e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40946999 vol min/aver 0.326! load imb.: force 11.9% pme mesh/force 1.123 Step Time 40947000 81894.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56562e+03 2.46811e+04 1.79057e+04 1.83379e+02 3.37312e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57708e+04 -2.79587e+03 -2.58039e+05 5.92340e+02 -1.43763e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51925e+04 -8.85701e+04 1.47008e+06 2.95422e+02 -1.50979e+01 Constr. rmsd 3.05345e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40947999 vol min/aver 0.293! load imb.: force 12.4% pme mesh/force 1.041 Step Time 40948000 81896.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49698e+03 2.45476e+04 1.80913e+04 2.01065e+02 3.49637e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60354e+04 -2.55111e+03 -2.58766e+05 5.63139e+02 -1.43886e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53550e+04 -8.85306e+04 1.47021e+06 2.96292e+02 2.11054e+02 Constr. rmsd 3.08292e-06 DD step 40948999 vol min/aver 0.313 load imb.: force 10.6% pme mesh/force 1.075 Step Time 40949000 81898.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51158e+03 2.44853e+04 1.78420e+04 1.79108e+02 3.41040e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62335e+04 -2.39309e+03 -2.58311e+05 6.23622e+02 -1.43419e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50743e+04 -8.83443e+04 1.47007e+06 2.94789e+02 3.55347e+02 Constr. rmsd 3.08239e-06 DD step 40949999 vol min/aver 0.303 load imb.: force 11.1% pme mesh/force 1.074 Step Time 40950000 81900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58131e+03 2.39925e+04 1.79124e+04 1.83882e+02 3.51527e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59504e+04 -2.31365e+03 -2.58904e+05 5.79793e+02 -1.44502e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55147e+04 -8.89874e+04 1.47011e+06 2.97146e+02 5.47175e+02 Constr. rmsd 3.07353e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40950999 vol min/aver 0.306! load imb.: force 9.4% pme mesh/force 1.120 Step Time 40951000 81902.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45627e+03 2.43655e+04 1.80254e+04 1.63272e+02 3.50127e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61237e+04 -2.60531e+03 -2.58600e+05 5.85604e+02 -1.43985e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56259e+04 -8.83589e+04 1.47022e+06 2.97742e+02 -5.37142e+02 Constr. rmsd 2.99136e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40951999 vol min/aver 0.332! load imb.: force 11.0% pme mesh/force 1.107 Step Time 40952000 81904.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34052e+03 2.41629e+04 1.80465e+04 1.85834e+02 3.51797e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59949e+04 -1.82733e+03 -2.60469e+05 6.42849e+02 -1.45405e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57292e+04 -8.96757e+04 1.47029e+06 2.98295e+02 1.42221e+02 Constr. rmsd 2.99372e-06 DD step 40952999 vol min/aver 0.331 load imb.: force 10.5% pme mesh/force 1.081 Step Time 40953000 81906.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44408e+03 2.41789e+04 1.79626e+04 1.71441e+02 3.49413e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60612e+04 -2.06140e+03 -2.60042e+05 6.18029e+02 -1.45174e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52967e+04 -8.98768e+04 1.47028e+06 2.95980e+02 1.71112e+02 Constr. rmsd 2.92837e-06 DD step 40953999 vol min/aver 0.338 load imb.: force 8.0% pme mesh/force 1.114 Step Time 40954000 81908.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42064e+03 2.42807e+04 1.77878e+04 1.77243e+02 3.40587e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59808e+04 -2.24702e+03 -2.59621e+05 5.99725e+02 -1.45216e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56071e+04 -8.96085e+04 1.47041e+06 2.97641e+02 5.62909e+01 Constr. rmsd 3.07530e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40954999 vol min/aver 0.349! load imb.: force 12.5% pme mesh/force 1.084 Step Time 40955000 81910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66510e+03 2.41202e+04 1.79037e+04 1.64355e+02 3.29230e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60026e+04 -2.37497e+03 -2.58976e+05 5.57778e+02 -1.44645e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47669e+04 -8.98783e+04 1.47041e+06 2.93144e+02 -9.83042e+01 Constr. rmsd 3.00589e-06 DD step 40955999 vol min/aver 0.348 load imb.: force 13.9% pme mesh/force 1.062 Step Time 40956000 81912.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56493e+03 2.38496e+04 1.78094e+04 1.96529e+02 3.46012e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60864e+04 -2.66314e+03 -2.59039e+05 5.82028e+02 -1.45153e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50691e+04 -9.00837e+04 1.47048e+06 2.94762e+02 3.16156e+02 Constr. rmsd 2.94017e-06 DD step 40956999 vol min/aver 0.337 load imb.: force 14.4% pme mesh/force 1.092 Step Time 40957000 81914.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60052e+03 2.37524e+04 1.79158e+04 1.80331e+02 3.47376e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61484e+04 -2.55796e+03 -2.59598e+05 6.27603e+02 -1.45457e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49572e+04 -9.05001e+04 1.47061e+06 2.94162e+02 6.34799e+01 Constr. rmsd 2.86183e-06 DD step 40957999 vol min/aver 0.340 load imb.: force 12.5% pme mesh/force 1.045 Step Time 40958000 81916.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34585e+03 2.41218e+04 1.79504e+04 1.89152e+02 3.47874e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60941e+04 -2.66226e+03 -2.58909e+05 6.37308e+02 -1.44754e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59321e+04 -8.88215e+04 1.47064e+06 2.99381e+02 6.07439e+02 Constr. rmsd 3.02016e-06 DD step 40958999 vol min/aver 0.339 load imb.: force 11.5% pme mesh/force 1.058 Step Time 40959000 81918.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50083e+03 2.43592e+04 1.80564e+04 1.99257e+02 3.47253e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61458e+04 -2.76478e+03 -2.58596e+05 6.03820e+02 -1.44023e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55777e+04 -8.84451e+04 1.47072e+06 2.97484e+02 -2.83726e+00 Constr. rmsd 3.06695e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40959999 vol min/aver 0.325! load imb.: force 10.6% pme mesh/force 1.108 Step Time 40960000 81920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43582e+03 2.43137e+04 1.80367e+04 1.97493e+02 3.47777e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58885e+04 -2.03015e+03 -2.59467e+05 5.64747e+02 -1.44583e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56007e+04 -8.89820e+04 1.47071e+06 2.97607e+02 5.00836e+02 Constr. rmsd 2.98665e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 40960999 vol min/aver 0.328! load imb.: force 9.6% pme mesh/force 1.104 Step Time 40961000 81922.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43547e+03 2.41997e+04 1.78723e+04 1.57475e+02 3.46183e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60824e+04 -2.43135e+03 -2.59403e+05 5.85915e+02 -1.45039e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51971e+04 -8.98423e+04 1.47070e+06 2.95446e+02 5.04130e+02 Constr. rmsd 2.99035e-06 DD step 40961999 vol min/aver 0.305 load imb.: force 10.7% pme mesh/force 1.081 Step Time 40962000 81924.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41213e+03 2.46959e+04 1.80252e+04 1.80103e+02 3.49441e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60273e+04 -2.08395e+03 -2.59426e+05 6.46021e+02 -1.44029e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54987e+04 -8.85304e+04 1.47081e+06 2.97061e+02 2.35161e+02 Constr. rmsd 2.90396e-06 DD step 40962999 vol min/aver 0.302 load imb.: force 10.7% pme mesh/force 1.072 Step Time 40963000 81926.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32945e+03 2.49024e+04 1.79956e+04 2.16720e+02 3.44177e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60904e+04 -1.87232e+03 -2.59539e+05 6.27189e+02 -1.43808e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57098e+04 -8.80982e+04 1.47083e+06 2.98191e+02 3.42018e+02 Constr. rmsd 2.98702e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40963999 vol min/aver 0.314! load imb.: force 10.6% pme mesh/force 1.088 Step Time 40964000 81928.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35071e+03 2.48033e+04 1.79052e+04 2.14128e+02 3.55302e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60512e+04 -2.70573e+03 -2.58102e+05 5.87667e+02 -1.43342e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58250e+04 -8.75171e+04 1.47070e+06 2.98808e+02 2.49141e+02 Constr. rmsd 3.19950e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40964999 vol min/aver 0.334! load imb.: force 9.3% pme mesh/force 1.103 Step Time 40965000 81930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60046e+03 2.40873e+04 1.80748e+04 1.98264e+02 3.53407e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60102e+04 -2.70792e+03 -2.58665e+05 6.04398e+02 -1.44263e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56269e+04 -8.86363e+04 1.47063e+06 2.97747e+02 4.71679e+02 Constr. rmsd 2.90203e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40965999 vol min/aver 0.324! load imb.: force 10.8% pme mesh/force 1.064 Step Time 40966000 81932.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50581e+03 2.43604e+04 1.81301e+04 1.40482e+02 3.40691e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61744e+04 -2.66726e+03 -2.58812e+05 6.01631e+02 -1.44160e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56653e+04 -8.84945e+04 1.47082e+06 2.97953e+02 -3.63562e+02 Constr. rmsd 3.08873e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40966999 vol min/aver 0.327! load imb.: force 10.3% pme mesh/force 1.108 Step Time 40967000 81934.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57174e+03 2.44383e+04 1.79572e+04 1.48715e+02 3.56271e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62950e+04 -2.73734e+03 -2.58778e+05 5.75948e+02 -1.43966e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50223e+04 -8.89433e+04 1.47079e+06 2.94511e+02 1.60133e+02 Constr. rmsd 3.14454e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40967999 vol min/aver 0.307! load imb.: force 11.6% pme mesh/force 1.118 Step Time 40968000 81936.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32925e+03 2.39774e+04 1.80968e+04 2.13589e+02 3.53103e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60483e+04 -2.83042e+03 -2.58738e+05 5.63692e+02 -1.44808e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56418e+04 -8.91662e+04 1.47077e+06 2.97827e+02 1.37220e+02 Constr. rmsd 3.02244e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40968999 vol min/aver 0.300! load imb.: force 11.6% pme mesh/force 1.105 Step Time 40969000 81938.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48748e+03 2.43533e+04 1.78768e+04 1.86769e+02 3.36109e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61686e+04 -2.61382e+03 -2.58899e+05 5.67348e+02 -1.44511e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56031e+04 -8.89082e+04 1.47090e+06 2.97620e+02 -3.71465e+02 Constr. rmsd 3.08541e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40969999 vol min/aver 0.321! load imb.: force 11.2% pme mesh/force 1.088 Step Time 40970000 81940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40811e+03 2.43109e+04 1.78264e+04 1.77427e+02 3.46129e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61681e+04 -2.40258e+03 -2.59316e+05 6.19386e+02 -1.44747e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50237e+04 -8.97231e+04 1.47088e+06 2.94518e+02 1.46075e+02 Constr. rmsd 2.97837e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40970999 vol min/aver 0.347! load imb.: force 15.0% pme mesh/force 1.078 Step Time 40971000 81942.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45509e+03 2.39277e+04 1.77669e+04 1.74189e+02 3.41941e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64983e+04 -2.90123e+03 -2.58473e+05 5.81074e+02 -1.44552e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52553e+04 -8.92964e+04 1.47107e+06 2.95758e+02 2.28754e+02 Constr. rmsd 2.99714e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40971999 vol min/aver 0.352! load imb.: force 9.6% pme mesh/force 1.058 Step Time 40972000 81944.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37798e+03 2.40098e+04 1.78322e+04 1.70962e+02 3.48367e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60821e+04 -2.17373e+03 -2.59534e+05 5.78308e+02 -1.45173e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45209e+04 -9.06517e+04 1.47102e+06 2.91827e+02 -2.41560e+02 Constr. rmsd 2.90721e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40972999 vol min/aver 0.344! load imb.: force 12.0% pme mesh/force 1.058 Step Time 40973000 81946.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47435e+03 2.39337e+04 1.79729e+04 1.67833e+02 3.46713e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64427e+04 -3.22319e+03 -2.58890e+05 6.40726e+02 -1.45014e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46275e+04 -9.03864e+04 1.47092e+06 2.92398e+02 -5.76384e+02 Constr. rmsd 3.07845e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40973999 vol min/aver 0.358! load imb.: force 11.0% pme mesh/force 1.031 Step Time 40974000 81948.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47495e+03 2.39388e+04 1.76437e+04 2.08643e+02 3.43635e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65304e+04 -1.89308e+03 -2.60273e+05 5.76259e+02 -1.45357e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46075e+04 -9.07494e+04 1.47103e+06 2.92291e+02 1.32027e+02 Constr. rmsd 2.82955e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40974999 vol min/aver 0.362! load imb.: force 10.2% pme mesh/force 1.081 Step Time 40975000 81950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42648e+03 2.41784e+04 1.78191e+04 1.73261e+02 3.49535e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61521e+04 -2.11685e+03 -2.59993e+05 5.74919e+02 -1.45290e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50819e+04 -9.02085e+04 1.47110e+06 2.94830e+02 3.47022e+02 Constr. rmsd 2.84599e-06 DD step 40975999 vol min/aver 0.333 load imb.: force 10.6% pme mesh/force 1.083 Step Time 40976000 81952.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45850e+03 2.43363e+04 1.79009e+04 2.09454e+02 3.48336e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62599e+04 -2.30510e+03 -2.59441e+05 6.30133e+02 -1.44467e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55273e+04 -8.89398e+04 1.47103e+06 2.97214e+02 1.31414e+01 Constr. rmsd 3.02068e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40976999 vol min/aver 0.345! load imb.: force 11.3% pme mesh/force 1.083 Step Time 40977000 81954.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32019e+03 2.39709e+04 1.80577e+04 1.86000e+02 3.57244e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63801e+04 -2.29668e+03 -2.59580e+05 5.92516e+02 -1.44797e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58675e+04 -8.89293e+04 1.47125e+06 2.99035e+02 2.02168e+02 Constr. rmsd 2.95489e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40977999 vol min/aver 0.358! load imb.: force 9.5% pme mesh/force 1.042 Step Time 40978000 81956.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51980e+03 2.44922e+04 1.78638e+04 1.76206e+02 3.43479e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61924e+04 -1.92109e+03 -2.59846e+05 6.00314e+02 -1.44487e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52401e+04 -8.92474e+04 1.47117e+06 2.95677e+02 1.94031e+02 Constr. rmsd 3.07826e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40978999 vol min/aver 0.328! load imb.: force 11.2% pme mesh/force 1.054 Step Time 40979000 81958.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54184e+03 2.41323e+04 1.79445e+04 1.66800e+02 3.43220e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63626e+04 -2.78445e+03 -2.59034e+05 5.75246e+02 -1.44663e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52383e+04 -8.94251e+04 1.47133e+06 2.95667e+02 -1.85324e+02 Constr. rmsd 2.96449e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40979999 vol min/aver 0.316! load imb.: force 9.7% pme mesh/force 1.090 Step Time 40980000 81960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47824e+03 2.42155e+04 1.78584e+04 1.91997e+02 3.49229e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64038e+04 -1.44836e+03 -2.60516e+05 5.89851e+02 -1.44734e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52481e+04 -8.94862e+04 1.47132e+06 2.95719e+02 4.13816e+02 Constr. rmsd 2.78541e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 40980999 vol min/aver 0.330! load imb.: force 10.4% pme mesh/force 1.068 Step Time 40981000 81962.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50485e+03 2.42878e+04 1.78584e+04 1.80806e+02 3.32804e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62063e+04 -3.26698e+03 -2.58795e+05 6.19381e+02 -1.45077e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51634e+04 -8.99133e+04 1.47133e+06 2.95266e+02 -4.48796e+02 Constr. rmsd 3.09542e-06 DD step 40981999 vol min/aver 0.327 load imb.: force 9.3% pme mesh/force 1.084 Step Time 40982000 81964.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52783e+03 2.44672e+04 1.80546e+04 2.37696e+02 3.59983e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64062e+04 -2.73718e+03 -2.59281e+05 5.88863e+02 -1.44136e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50092e+04 -8.91271e+04 1.47155e+06 2.94441e+02 -2.53469e+02 Constr. rmsd 2.86915e-06 DD step 40982999 vol min/aver 0.298 load imb.: force 10.9% pme mesh/force 1.068 Step Time 40983000 81966.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43234e+03 2.43828e+04 1.78550e+04 1.52995e+02 3.60085e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63201e+04 -1.91748e+03 -2.60203e+05 6.34420e+02 -1.44742e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50148e+04 -8.97270e+04 1.47151e+06 2.94471e+02 5.04701e+02 Constr. rmsd 3.01972e-06 DD step 40983999 vol min/aver 0.321 load imb.: force 10.1% pme mesh/force 1.124 Step Time 40984000 81968.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29442e+03 2.40406e+04 1.79889e+04 1.72178e+02 3.45824e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61861e+04 -2.53819e+03 -2.59716e+05 6.40999e+02 -1.45473e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48637e+04 -9.06088e+04 1.47137e+06 2.93662e+02 -4.06022e+02 Constr. rmsd 2.95287e-06 DD step 40984999 vol min/aver 0.330 load imb.: force 12.4% pme mesh/force 1.062 Step Time 40985000 81970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47493e+03 2.42506e+04 1.79459e+04 1.52380e+02 3.45712e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61706e+04 -2.16009e+03 -2.59973e+05 6.00500e+02 -1.45081e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48827e+04 -9.01983e+04 1.47152e+06 2.93764e+02 -7.63661e+01 Constr. rmsd 3.00180e-06 DD step 40985999 vol min/aver 0.312 load imb.: force 9.4% pme mesh/force 1.076 Step Time 40986000 81972.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.19443e+03 2.43374e+04 1.78891e+04 1.69726e+02 3.49063e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61868e+04 -2.67438e+03 -2.59359e+05 5.63878e+02 -1.45201e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51260e+04 -9.00752e+04 1.47141e+06 2.95066e+02 7.91922e+01 Constr. rmsd 3.03013e-06 DD step 40986999 vol min/aver 0.314 load imb.: force 11.2% pme mesh/force 1.084 Step Time 40987000 81974.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46636e+03 2.40966e+04 1.78118e+04 1.97827e+02 3.56025e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62032e+04 -2.64023e+03 -2.59105e+05 5.76596e+02 -1.44832e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45239e+04 -9.03082e+04 1.47153e+06 2.91843e+02 2.70916e+02 Constr. rmsd 2.96891e-06 DD step 40987999 vol min/aver 0.285 load imb.: force 12.5% pme mesh/force 1.087 Step Time 40988000 81976.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48401e+03 2.43439e+04 1.79722e+04 1.92054e+02 3.49928e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61095e+04 -1.91212e+03 -2.59438e+05 6.05679e+02 -1.44144e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53457e+04 -8.87983e+04 1.47159e+06 2.96242e+02 3.56178e+02 Constr. rmsd 3.04908e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40988999 vol min/aver 0.325! load imb.: force 10.5% pme mesh/force 1.068 Step Time 40989000 81978.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59796e+03 2.42915e+04 1.78877e+04 2.05248e+02 3.42212e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60077e+04 -2.54691e+03 -2.59183e+05 6.23432e+02 -1.44694e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53525e+04 -8.93418e+04 1.47160e+06 2.96278e+02 -2.42041e+02 Constr. rmsd 2.85580e-06 DD step 40989999 vol min/aver 0.322 load imb.: force 8.2% pme mesh/force 1.122 Step Time 40990000 81980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55394e+03 2.44094e+04 1.79595e+04 2.42805e+02 3.41845e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60250e+04 -2.20308e+03 -2.59209e+05 5.65566e+02 -1.44238e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52192e+04 -8.90185e+04 1.47172e+06 2.95565e+02 1.98866e+02 Constr. rmsd 3.03544e-06 DD step 40990999 vol min/aver 0.319 load imb.: force 11.6% pme mesh/force 1.094 Step Time 40991000 81982.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36400e+03 2.41184e+04 1.79879e+04 1.90906e+02 3.58837e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60565e+04 -2.26355e+03 -2.58940e+05 6.12538e+02 -1.44285e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55907e+04 -8.86938e+04 1.47162e+06 2.97553e+02 5.09792e+02 Constr. rmsd 3.11550e-06 DD step 40991999 vol min/aver 0.323 load imb.: force 9.4% pme mesh/force 1.111 Step Time 40992000 81984.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41898e+03 2.47107e+04 1.78529e+04 2.17620e+02 3.44405e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58625e+04 -3.16031e+03 -2.58037e+05 5.74616e+02 -1.44116e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56866e+04 -8.84291e+04 1.47151e+06 2.98066e+02 -3.69564e+02 Constr. rmsd 2.95893e-06 DD step 40992999 vol min/aver 0.292 load imb.: force 10.4% pme mesh/force 1.108 Step Time 40993000 81986.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50062e+03 2.38449e+04 1.78261e+04 1.52209e+02 3.46197e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61628e+04 -1.95530e+03 -2.59274e+05 5.69793e+02 -1.44710e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58494e+04 -8.88610e+04 1.47162e+06 2.98938e+02 -3.40618e+01 Constr. rmsd 3.04400e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 40993999 vol min/aver 0.324! load imb.: force 8.7% pme mesh/force 1.068 Step Time 40994000 81988.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51763e+03 2.46386e+04 1.79093e+04 1.97928e+02 3.44056e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61377e+04 -1.97988e+03 -2.59254e+05 6.41867e+02 -1.43750e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57057e+04 -8.80448e+04 1.47161e+06 2.98169e+02 7.28667e+00 Constr. rmsd 2.99331e-06 DD step 40994999 vol min/aver 0.328 load imb.: force 9.4% pme mesh/force 1.116 Step Time 40995000 81990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52240e+03 2.43747e+04 1.78326e+04 1.94731e+02 3.49817e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62542e+04 -2.90652e+03 -2.58252e+05 5.77175e+02 -1.43905e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59186e+04 -8.79863e+04 1.47176e+06 2.99309e+02 2.26898e+02 Constr. rmsd 3.05689e-06 DD step 40995999 vol min/aver 0.335 load imb.: force 11.3% pme mesh/force 1.085 Step Time 40996000 81992.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55591e+03 2.42885e+04 1.78903e+04 1.75005e+02 3.45102e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60972e+04 -3.06730e+03 -2.57848e+05 5.83141e+02 -1.43874e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56671e+04 -8.82071e+04 1.47182e+06 2.97962e+02 -4.77217e+02 Constr. rmsd 3.16073e-06 DD step 40996999 vol min/aver 0.324 load imb.: force 11.8% pme mesh/force 1.089 Step Time 40997000 81994.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51748e+03 2.47178e+04 1.79639e+04 2.10374e+02 3.31532e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61496e+04 -2.45351e+03 -2.58850e+05 6.28766e+02 -1.43801e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49251e+04 -8.88758e+04 1.47183e+06 2.93991e+02 -3.50562e+02 Constr. rmsd 2.97325e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40997999 vol min/aver 0.306! load imb.: force 9.6% pme mesh/force 1.154 Step Time 40998000 81996.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46323e+03 2.46702e+04 1.78627e+04 1.90212e+02 3.41985e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63860e+04 -1.98091e+03 -2.58559e+05 5.75397e+02 -1.42972e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57074e+04 -8.72648e+04 1.47180e+06 2.98178e+02 2.68200e+02 Constr. rmsd 3.17622e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40998999 vol min/aver 0.303! load imb.: force 11.7% pme mesh/force 1.094 Step Time 40999000 81998.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51921e+03 2.47188e+04 1.79090e+04 2.15023e+02 3.37683e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62107e+04 -2.96368e+03 -2.57915e+05 6.45556e+02 -1.43284e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62002e+04 -8.70834e+04 1.47183e+06 3.00816e+02 -3.56490e+02 Constr. rmsd 3.05301e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40999999 vol min/aver 0.305! load imb.: force 8.6% pme mesh/force 1.135 Step Time 41000000 82000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71318e+03 2.44805e+04 1.77393e+04 1.83350e+02 3.34197e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62450e+04 -2.32752e+03 -2.59008e+05 6.24856e+02 -1.44007e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53820e+04 -8.86253e+04 1.47197e+06 2.96436e+02 -1.47795e+02 Constr. rmsd 3.08489e-06 DD step 41000999 vol min/aver 0.301 load imb.: force 16.9% pme mesh/force 1.044 Step Time 41001000 82002.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49417e+03 2.38518e+04 1.79401e+04 1.89471e+02 3.49198e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64334e+04 -2.26587e+03 -2.59020e+05 6.22158e+02 -1.44263e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50115e+04 -8.92515e+04 1.47194e+06 2.94453e+02 1.34475e+02 Constr. rmsd 2.92231e-06 DD step 41001999 vol min/aver 0.315 load imb.: force 10.2% pme mesh/force 1.112 Step Time 41002000 82004.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23640e+03 2.42398e+04 1.77977e+04 1.76437e+02 3.47709e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64881e+04 -1.69442e+03 -2.60160e+05 5.90744e+02 -1.44848e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52769e+04 -8.95714e+04 1.47193e+06 2.95874e+02 3.68572e+02 Constr. rmsd 2.99940e-06 DD step 41002999 vol min/aver 0.333 load imb.: force 9.7% pme mesh/force 1.123 Step Time 41003000 82006.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41259e+03 2.42859e+04 1.79714e+04 1.63960e+02 3.33803e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61183e+04 -2.04170e+03 -2.59172e+05 6.20096e+02 -1.44304e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49619e+04 -8.93419e+04 1.47214e+06 2.94188e+02 -3.62807e+02 Constr. rmsd 2.97326e-06 DD step 41003999 vol min/aver 0.320 load imb.: force 14.2% pme mesh/force 1.182 Step Time 41004000 82008.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44448e+03 2.43105e+04 1.80414e+04 1.99426e+02 3.46090e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63240e+04 -2.55185e+03 -2.59431e+05 6.36781e+02 -1.44565e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47874e+04 -8.97775e+04 1.47224e+06 2.93254e+02 -2.69289e+02 Constr. rmsd 3.02813e-06 DD step 41004999 vol min/aver 0.344 load imb.: force 10.4% pme mesh/force 1.098 Step Time 41005000 82010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59929e+03 2.44705e+04 1.80340e+04 1.51144e+02 3.42405e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59741e+04 -2.10939e+03 -2.59052e+05 6.16562e+02 -1.43892e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47846e+04 -8.91077e+04 1.47213e+06 2.93239e+02 5.75158e+02 Constr. rmsd 2.95868e-06 DD step 41005999 vol min/aver 0.327 load imb.: force 11.7% pme mesh/force 1.083 Step Time 41006000 82012.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37583e+03 2.42922e+04 1.79977e+04 2.15619e+02 3.37399e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61917e+04 -1.53941e+03 -2.59979e+05 6.16678e+02 -1.44455e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48128e+04 -8.96418e+04 1.47214e+06 2.93390e+02 1.73787e+02 Constr. rmsd 3.01739e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41006999 vol min/aver 0.349! load imb.: force 11.5% pme mesh/force 1.107 Step Time 41007000 82014.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27393e+03 2.42014e+04 1.79914e+04 1.55106e+02 3.43521e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63580e+04 -1.98792e+03 -2.59811e+05 6.29354e+02 -1.44754e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52379e+04 -8.95165e+04 1.47212e+06 2.95665e+02 2.67953e+02 Constr. rmsd 2.95253e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41007999 vol min/aver 0.355! load imb.: force 10.3% pme mesh/force 1.114 Step Time 41008000 82016.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53520e+03 2.45448e+04 1.79200e+04 1.52904e+02 3.31849e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59322e+04 -1.10823e+03 -2.60411e+05 6.47517e+02 -1.44468e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49432e+04 -8.95246e+04 1.47202e+06 2.94088e+02 -2.20229e+02 Constr. rmsd 3.07843e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 41008999 vol min/aver 0.322! load imb.: force 10.3% pme mesh/force 1.095 Step Time 41009000 82018.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45648e+03 2.42658e+04 1.78880e+04 1.88569e+02 3.54053e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60699e+04 -1.57470e+03 -2.60046e+05 5.90893e+02 -1.44621e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50723e+04 -8.95485e+04 1.47199e+06 2.94779e+02 -1.50845e+02 Constr. rmsd 2.88733e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 41009999 vol min/aver 0.328! load imb.: force 8.6% pme mesh/force 1.093 Step Time 41010000 82020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37053e+03 2.40357e+04 1.80466e+04 1.63144e+02 3.45295e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59683e+04 -2.28609e+03 -2.59125e+05 6.22708e+02 -1.44751e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49027e+04 -8.98483e+04 1.47230e+06 2.93871e+02 -1.35470e+02 Constr. rmsd 2.97725e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41010999 vol min/aver 0.333! load imb.: force 12.4% pme mesh/force 1.081 Step Time 41011000 82022.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33085e+03 2.43508e+04 1.82986e+04 1.71754e+02 3.48510e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58193e+04 -2.46357e+03 -2.58622e+05 5.92511e+02 -1.44037e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53823e+04 -8.86543e+04 1.47242e+06 2.96438e+02 2.87413e+02 Constr. rmsd 3.14021e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41011999 vol min/aver 0.331! load imb.: force 8.8% pme mesh/force 1.098 Step Time 41012000 82024.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50028e+03 2.46258e+04 1.80173e+04 1.81287e+02 3.48062e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62507e+04 -2.03343e+03 -2.58892e+05 5.52369e+02 -1.43318e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57927e+04 -8.75249e+04 1.47237e+06 2.98634e+02 3.77147e+02 Constr. rmsd 2.95682e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41012999 vol min/aver 0.339! load imb.: force 8.6% pme mesh/force 1.085 Step Time 41013000 82026.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44763e+03 2.42456e+04 1.80544e+04 1.67013e+02 3.51171e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61354e+04 -2.24642e+03 -2.59145e+05 5.74890e+02 -1.44255e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62053e+04 -8.80497e+04 1.47236e+06 3.00843e+02 1.91482e+02 Constr. rmsd 2.98838e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41013999 vol min/aver 0.313! load imb.: force 10.4% pme mesh/force 1.076 Step Time 41014000 82028.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43754e+03 2.46748e+04 1.78447e+04 2.20296e+02 3.45993e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63308e+04 -2.77710e+03 -2.58546e+05 6.19494e+02 -1.43736e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55669e+04 -8.81688e+04 1.47246e+06 2.97426e+02 -5.05658e+02 Constr. rmsd 3.05414e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41014999 vol min/aver 0.300! load imb.: force 8.1% pme mesh/force 1.082 Step Time 41015000 82030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67407e+03 2.44593e+04 1.78896e+04 2.32657e+02 3.51044e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62713e+04 -2.34481e+03 -2.58818e+05 6.12965e+02 -1.43512e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50602e+04 -8.84518e+04 1.47249e+06 2.94714e+02 8.85222e+01 Constr. rmsd 2.99388e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41015999 vol min/aver 0.298! load imb.: force 11.2% pme mesh/force 1.088 Step Time 41016000 82032.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57025e+03 2.44918e+04 1.78895e+04 2.25975e+02 3.51863e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65343e+04 -2.44390e+03 -2.59007e+05 6.01064e+02 -1.43619e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61236e+04 -8.74953e+04 1.47263e+06 3.00406e+02 1.89538e+02 Constr. rmsd 2.92674e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 41016999 vol min/aver 0.327! load imb.: force 9.8% pme mesh/force 1.079 Step Time 41017000 82034.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39721e+03 2.43403e+04 1.78371e+04 2.06021e+02 3.47446e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62248e+04 -2.31166e+03 -2.59064e+05 6.34862e+02 -1.44260e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61300e+04 -8.81305e+04 1.47259e+06 3.00440e+02 3.58587e+02 Constr. rmsd 3.09369e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41017999 vol min/aver 0.331! load imb.: force 20.8% pme mesh/force 1.015 Step Time 41018000 82036.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47303e+03 2.42964e+04 1.79918e+04 1.81180e+02 3.46386e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64655e+04 -1.61544e+03 -2.60095e+05 6.18609e+02 -1.44220e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44673e+04 -8.97523e+04 1.47274e+06 2.91540e+02 1.73418e+02 Constr. rmsd 2.86999e-06 DD step 41018999 vol min/aver 0.303 load imb.: force 22.8% pme mesh/force 1.004 Step Time 41019000 82038.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31230e+03 2.45245e+04 1.80322e+04 2.10612e+02 3.44273e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62243e+04 -2.32825e+03 -2.59053e+05 5.91503e+02 -1.44043e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50545e+04 -8.89882e+04 1.47286e+06 2.94683e+02 2.05541e+02 Constr. rmsd 3.02646e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41019999 vol min/aver 0.342! load imb.: force 20.7% pme mesh/force 1.061 Step Time 41020000 82040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43852e+03 2.42158e+04 1.79928e+04 1.85849e+02 3.34851e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64285e+04 -1.70687e+03 -2.60088e+05 6.01733e+02 -1.44583e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52071e+04 -8.93760e+04 1.47294e+06 2.95500e+02 1.17930e+00 Constr. rmsd 3.01471e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41020999 vol min/aver 0.321! load imb.: force 11.3% pme mesh/force 1.099 Step Time 41021000 82042.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53305e+03 2.42035e+04 1.78562e+04 1.68021e+02 3.44422e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62357e+04 -2.70622e+03 -2.58397e+05 5.74801e+02 -1.44088e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48318e+04 -8.92558e+04 1.47293e+06 2.93491e+02 7.75445e+00 Constr. rmsd 2.99089e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41021999 vol min/aver 0.339! load imb.: force 17.6% pme mesh/force 1.017 Step Time 41022000 82044.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52546e+03 2.44592e+04 1.79725e+04 1.88082e+02 3.39965e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60503e+04 -2.31373e+03 -2.59114e+05 5.94073e+02 -1.44239e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48467e+04 -8.93922e+04 1.47307e+06 2.93571e+02 -8.86369e+01 Constr. rmsd 3.07633e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41022999 vol min/aver 0.374! load imb.: force 15.4% pme mesh/force 1.068 Step Time 41023000 82046.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38303e+03 2.42170e+04 1.78843e+04 1.67413e+02 3.40466e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64537e+04 -2.23552e+03 -2.59980e+05 5.95802e+02 -1.45110e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55597e+04 -8.95500e+04 1.47297e+06 2.97387e+02 -1.33224e+02 Constr. rmsd 2.98809e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41023999 vol min/aver 0.407! load imb.: force 12.7% pme mesh/force 1.226 Step Time 41024000 82048.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34612e+03 2.40544e+04 1.79268e+04 1.88942e+02 3.57914e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62318e+04 -2.24192e+03 -2.59099e+05 5.99701e+02 -1.44414e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52343e+04 -8.91796e+04 1.47289e+06 2.95646e+02 6.33877e+02 Constr. rmsd 2.91367e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41024999 vol min/aver 0.346! load imb.: force 18.9% pme mesh/force 1.026 Step Time 41025000 82050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50898e+03 2.45907e+04 1.79796e+04 1.87121e+02 3.39891e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61390e+04 -2.26488e+03 -2.59050e+05 5.64819e+02 -1.43945e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59252e+04 -8.80200e+04 1.47287e+06 2.99344e+02 1.23881e+02 Constr. rmsd 2.97968e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41025999 vol min/aver 0.374! load imb.: force 20.9% pme mesh/force 1.051 Step Time 41026000 82052.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38014e+03 2.44739e+04 1.79452e+04 1.67469e+02 3.40624e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61740e+04 -2.03694e+03 -2.59154e+05 6.04120e+02 -1.44039e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54346e+04 -8.86047e+04 1.47292e+06 2.96718e+02 -8.57581e+01 Constr. rmsd 3.05510e-06 DD step 41026999 vol min/aver 0.361 load imb.: force 18.1% pme mesh/force 0.995 Step Time 41027000 82054.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54113e+03 2.42155e+04 1.79998e+04 1.60464e+02 3.42904e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61952e+04 -2.55431e+03 -2.58381e+05 6.33376e+02 -1.43761e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56051e+04 -8.81558e+04 1.47303e+06 2.97630e+02 -1.26944e+02 Constr. rmsd 2.91509e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41027999 vol min/aver 0.298! load imb.: force 18.5% pme mesh/force 1.013 Step Time 41028000 82056.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46333e+03 2.46071e+04 1.79524e+04 1.88618e+02 3.45871e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63052e+04 -2.84086e+03 -2.58581e+05 6.12124e+02 -1.43835e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53074e+04 -8.85276e+04 1.47299e+06 2.96037e+02 5.35809e+01 Constr. rmsd 3.07949e-06 DD step 41028999 vol min/aver 0.300 load imb.: force 24.6% pme mesh/force 0.983 Step Time 41029000 82058.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42943e+03 2.41583e+04 1.78953e+04 1.35119e+02 3.48644e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61166e+04 -2.36902e+03 -2.58845e+05 6.38433e+02 -1.44354e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48654e+04 -8.94891e+04 1.47301e+06 2.93671e+02 -1.53363e+02 Constr. rmsd 2.98363e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41029999 vol min/aver 0.319! load imb.: force 20.7% pme mesh/force 1.017 Step Time 41030000 82060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50621e+03 2.43333e+04 1.78046e+04 2.05424e+02 3.48546e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62209e+04 -2.59257e+03 -2.58633e+05 5.95828e+02 -1.44074e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51263e+04 -8.89476e+04 1.47310e+06 2.95067e+02 2.45067e+02 Constr. rmsd 2.86870e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 41030999 vol min/aver 0.340! load imb.: force 18.2% pme mesh/force 1.024 Step Time 41031000 82062.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51716e+03 2.42260e+04 1.77465e+04 1.95827e+02 3.38804e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63068e+04 -2.57165e+03 -2.58737e+05 5.96778e+02 -1.44332e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57454e+04 -8.85865e+04 1.47315e+06 2.98382e+02 -4.09204e+02 Constr. rmsd 3.19485e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41031999 vol min/aver 0.311! load imb.: force 23.5% pme mesh/force 1.008 Step Time 41032000 82064.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50288e+03 2.46477e+04 1.79346e+04 1.70661e+02 3.29664e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61610e+04 -2.71449e+03 -2.58745e+05 6.12854e+02 -1.44133e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59971e+04 -8.81356e+04 1.47324e+06 2.99729e+02 -2.33768e+02 Constr. rmsd 3.03781e-06 DD step 41032999 vol min/aver 0.354 load imb.: force 18.5% pme mesh/force 1.060 Step Time 41033000 82066.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44314e+03 2.43731e+04 1.79836e+04 2.08854e+02 3.44278e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62163e+04 -2.49944e+03 -2.58257e+05 6.18891e+02 -1.43469e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58100e+04 -8.76595e+04 1.47318e+06 2.98727e+02 3.13219e+02 Constr. rmsd 3.06261e-06 DD step 41033999 vol min/aver 0.359 load imb.: force 15.5% pme mesh/force 1.041 Step Time 41034000 82068.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.80522e+03 2.48465e+04 1.79850e+04 1.93914e+02 3.43099e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59687e+04 -2.11622e+03 -2.59348e+05 5.87886e+02 -1.43646e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54418e+04 -8.82046e+04 1.47344e+06 2.96757e+02 3.66659e+01 Constr. rmsd 3.01195e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41034999 vol min/aver 0.332! load imb.: force 24.0% pme mesh/force 0.982 Step Time 41035000 82070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56223e+03 2.45074e+04 1.81516e+04 1.58037e+02 3.42594e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59753e+04 -1.95389e+03 -2.59341e+05 6.13773e+02 -1.43901e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52807e+04 -8.86200e+04 1.47332e+06 2.95894e+02 -2.63519e+00 Constr. rmsd 3.03102e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41035999 vol min/aver 0.298! load imb.: force 26.1% pme mesh/force 0.996 Step Time 41036000 82072.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43518e+03 2.45704e+04 1.80498e+04 1.48536e+02 3.35287e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61304e+04 -1.78405e+03 -2.59643e+05 6.45256e+02 -1.44095e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52016e+04 -8.88933e+04 1.47341e+06 2.95471e+02 -1.94782e+01 Constr. rmsd 2.96075e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41036999 vol min/aver 0.345! load imb.: force 21.2% pme mesh/force 1.026 Step Time 41037000 82074.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62090e+03 2.43968e+04 1.77570e+04 1.71739e+02 3.39187e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60472e+04 -2.40721e+03 -2.58745e+05 6.04669e+02 -1.44162e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50114e+04 -8.91508e+04 1.47339e+06 2.94453e+02 -1.87234e+02 Constr. rmsd 2.97279e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41037999 vol min/aver 0.373! load imb.: force 9.9% pme mesh/force 1.138 Step Time 41038000 82076.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33673e+03 2.43420e+04 1.80669e+04 2.01647e+02 3.44147e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58694e+04 -2.67015e+03 -2.58335e+05 6.22556e+02 -1.44124e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50365e+04 -8.90876e+04 1.47338e+06 2.94587e+02 1.78999e+02 Constr. rmsd 2.95565e-06 DD step 41038999 vol min/aver 0.333 load imb.: force 23.9% pme mesh/force 0.987 Step Time 41039000 82078.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66500e+03 2.42524e+04 1.80435e+04 2.13264e+02 3.41243e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58811e+04 -1.72724e+03 -2.59088e+05 6.39225e+02 -1.43709e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56800e+04 -8.80289e+04 1.47353e+06 2.98031e+02 -2.17221e+02 Constr. rmsd 3.00022e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41039999 vol min/aver 0.328! load imb.: force 15.1% pme mesh/force 1.031 Step Time 41040000 82080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41153e+03 2.47807e+04 1.79999e+04 1.74211e+02 3.45672e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57619e+04 -2.16487e+03 -2.58951e+05 6.45547e+02 -1.43886e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59413e+04 -8.79445e+04 1.47348e+06 2.99430e+02 3.20971e+02 Constr. rmsd 3.08304e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41040999 vol min/aver 0.308! load imb.: force 21.2% pme mesh/force 1.031 Step Time 41041000 82082.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41428e+03 2.45673e+04 1.79979e+04 1.65134e+02 3.51156e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62178e+04 -3.16226e+03 -2.58135e+05 6.80067e+02 -1.43743e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50978e+04 -8.86451e+04 1.47372e+06 2.94915e+02 3.19290e+02 Constr. rmsd 3.10087e-06 DD step 41041999 vol min/aver 0.308 load imb.: force 20.0% pme mesh/force 0.997 Step Time 41042000 82084.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50571e+03 2.46113e+04 1.81121e+04 1.71708e+02 3.42769e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62053e+04 -2.14239e+03 -2.59978e+05 6.39454e+02 -1.44448e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51540e+04 -8.92936e+04 1.47387e+06 2.95216e+02 -1.37612e+02 Constr. rmsd 2.92007e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41042999 vol min/aver 0.318! load imb.: force 13.6% pme mesh/force 1.079 Step Time 41043000 82086.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37213e+03 2.48317e+04 1.80133e+04 1.52221e+02 3.35357e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60064e+04 -2.87342e+03 -2.58703e+05 6.41413e+02 -1.44206e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51478e+04 -8.90580e+04 1.47376e+06 2.95183e+02 -3.12688e+02 Constr. rmsd 2.97716e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41043999 vol min/aver 0.342! load imb.: force 14.4% pme mesh/force 1.071 Step Time 41044000 82088.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47318e+03 2.43213e+04 1.79878e+04 1.74725e+02 3.47499e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60144e+04 -2.58740e+03 -2.59117e+05 5.95406e+02 -1.44663e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54590e+04 -8.92036e+04 1.47373e+06 2.96848e+02 -4.84432e+01 Constr. rmsd 3.08561e-06 DD step 41044999 vol min/aver 0.349 load imb.: force 15.4% pme mesh/force 1.047 Step Time 41045000 82090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52958e+03 2.45937e+04 1.80402e+04 1.63138e+02 3.41374e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59861e+04 -1.70387e+03 -2.59711e+05 6.33059e+02 -1.44055e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42057e+04 -8.98492e+04 1.47378e+06 2.90140e+02 1.30001e+02 Constr. rmsd 3.02004e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41045999 vol min/aver 0.347! load imb.: force 7.5% pme mesh/force 1.234 Step Time 41046000 82092.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43431e+03 2.41049e+04 1.80038e+04 1.79367e+02 3.42409e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60450e+04 -2.18167e+03 -2.59413e+05 5.96301e+02 -1.44807e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50765e+04 -8.97301e+04 1.47373e+06 2.94801e+02 7.20227e+01 Constr. rmsd 2.96204e-06 DD step 41046999 vol min/aver 0.334 load imb.: force 16.0% pme mesh/force 1.042 Step Time 41047000 82094.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46196e+03 2.45354e+04 1.80782e+04 1.76496e+02 3.38118e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61526e+04 -2.44622e+03 -2.59046e+05 6.00542e+02 -1.44106e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57089e+04 -8.83975e+04 1.47398e+06 2.98186e+02 3.14141e+02 Constr. rmsd 3.10065e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41047999 vol min/aver 0.335! load imb.: force 16.1% pme mesh/force 1.018 Step Time 41048000 82096.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48791e+03 2.44684e+04 1.80277e+04 1.86212e+02 3.53044e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63008e+04 -2.05234e+03 -2.59303e+05 5.96944e+02 -1.43757e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61867e+04 -8.75707e+04 1.47397e+06 3.00743e+02 3.02113e+02 Constr. rmsd 3.01710e-06 DD step 41048999 vol min/aver 0.322 load imb.: force 16.1% pme mesh/force 1.023 Step Time 41049000 82098.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61062e+03 2.46438e+04 1.80363e+04 2.05017e+02 3.44956e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60807e+04 -2.31634e+03 -2.58650e+05 6.50606e+02 -1.43290e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61817e+04 -8.71085e+04 1.47399e+06 3.00717e+02 2.60777e+02 Constr. rmsd 2.95909e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 41049999 vol min/aver 0.259! load imb.: force 22.2% pme mesh/force 0.993 Step Time 41050000 82100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53019e+03 2.48718e+04 1.81987e+04 1.91642e+02 3.49128e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63276e+04 -3.32212e+03 -2.57953e+05 6.21417e+02 -1.43043e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48673e+04 -8.81754e+04 1.47412e+06 2.93681e+02 -8.12820e+01 Constr. rmsd 2.95449e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41050999 vol min/aver 0.328! load imb.: force 13.9% pme mesh/force 1.110 Step Time 41051000 82102.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47644e+03 2.38908e+04 1.80269e+04 1.84100e+02 3.46016e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61179e+04 -1.80563e+03 -2.59758e+05 5.75871e+02 -1.44831e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56744e+04 -8.91569e+04 1.47414e+06 2.98002e+02 5.28790e+02 Constr. rmsd 3.00241e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41051999 vol min/aver 0.316! load imb.: force 22.6% pme mesh/force 0.986 Step Time 41052000 82104.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56376e+03 2.42189e+04 1.79845e+04 1.79982e+02 3.40573e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64162e+04 -3.04268e+03 -2.58622e+05 6.12461e+02 -1.44283e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57424e+04 -8.85407e+04 1.47419e+06 2.98366e+02 9.46718e+01 Constr. rmsd 3.04920e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41052999 vol min/aver 0.296! load imb.: force 16.8% pme mesh/force 1.069 Step Time 41053000 82106.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54744e+03 2.47359e+04 1.78860e+04 2.38387e+02 3.51667e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62705e+04 -2.69344e+03 -2.58850e+05 6.21966e+02 -1.43726e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54961e+04 -8.82304e+04 1.47426e+06 2.97047e+02 2.55840e+02 Constr. rmsd 3.05924e-06 DD step 41053999 vol min/aver 0.318 load imb.: force 22.3% pme mesh/force 0.995 Step Time 41054000 82108.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60036e+03 2.44960e+04 1.77679e+04 1.91432e+02 3.44130e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59281e+04 -2.29769e+03 -2.59126e+05 6.19603e+02 -1.44379e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49267e+04 -8.94520e+04 1.47429e+06 2.93999e+02 -4.06599e+02 Constr. rmsd 2.89318e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41054999 vol min/aver 0.348! load imb.: force 13.6% pme mesh/force 1.053 Step Time 41055000 82110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67160e+03 2.40329e+04 1.80094e+04 2.01309e+02 3.47858e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61438e+04 -2.49734e+03 -2.59458e+05 6.28859e+02 -1.44788e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52192e+04 -8.95691e+04 1.47431e+06 2.95565e+02 3.22962e+02 Constr. rmsd 3.12929e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41055999 vol min/aver 0.331! load imb.: force 21.2% pme mesh/force 0.972 Step Time 41056000 82112.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59491e+03 2.44058e+04 1.80343e+04 1.61037e+02 3.42772e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58338e+04 -1.92539e+03 -2.58915e+05 6.16527e+02 -1.43766e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49384e+04 -8.88279e+04 1.47423e+06 2.94062e+02 -1.26142e+02 Constr. rmsd 2.89105e-06 DD step 41056999 vol min/aver 0.268 load imb.: force 15.6% pme mesh/force 1.118 Step Time 41057000 82114.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59374e+03 2.45422e+04 1.79094e+04 1.67098e+02 3.33019e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60038e+04 -1.97006e+03 -2.59436e+05 6.07347e+02 -1.44252e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53852e+04 -8.88666e+04 1.47440e+06 2.96453e+02 -5.44521e+01 Constr. rmsd 2.96719e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41057999 vol min/aver 0.280! load imb.: force 27.9% pme mesh/force 1.008 Step Time 41058000 82116.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60615e+03 2.43274e+04 1.78419e+04 1.82783e+02 3.34391e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61727e+04 -2.08686e+03 -2.59331e+05 6.74734e+02 -1.44268e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51301e+04 -8.91378e+04 1.47433e+06 2.95088e+02 4.03588e+01 Constr. rmsd 3.06183e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 41058999 vol min/aver 0.332! load imb.: force 10.9% pme mesh/force 1.106 Step Time 41059000 82118.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49972e+03 2.45661e+04 1.77589e+04 1.78438e+02 3.41917e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63592e+04 -2.72514e+03 -2.58730e+05 6.41885e+02 -1.44032e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55251e+04 -8.85069e+04 1.47436e+06 2.97202e+02 6.79640e+01 Constr. rmsd 2.95711e-06 DD step 41059999 vol min/aver 0.326 load imb.: force 11.9% pme mesh/force 1.091 Step Time 41060000 82120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41933e+03 2.43987e+04 1.78736e+04 1.71986e+02 3.37915e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62364e+04 -2.36148e+03 -2.59067e+05 6.37944e+02 -1.44312e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54509e+04 -8.88607e+04 1.47439e+06 2.96805e+02 -4.84681e+02 Constr. rmsd 3.18564e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41060999 vol min/aver 0.329! load imb.: force 13.6% pme mesh/force 1.054 Step Time 41061000 82122.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31953e+03 2.43819e+04 1.79501e+04 1.92889e+02 3.47178e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61521e+04 -1.78204e+03 -2.59716e+05 6.09571e+02 -1.44420e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55817e+04 -8.88386e+04 1.47452e+06 2.97505e+02 5.42369e+02 Constr. rmsd 3.20110e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 41061999 vol min/aver 0.337! load imb.: force 10.4% pme mesh/force 1.097 Step Time 41062000 82124.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30477e+03 2.44549e+04 1.80107e+04 2.02597e+02 3.48140e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59656e+04 -2.80758e+03 -2.58232e+05 6.27024e+02 -1.43992e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57295e+04 -8.82628e+04 1.47452e+06 2.98296e+02 4.95903e+01 Constr. rmsd 2.97913e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41062999 vol min/aver 0.366! load imb.: force 22.6% pme mesh/force 0.998 Step Time 41063000 82126.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70058e+03 2.44218e+04 1.79751e+04 1.46655e+02 3.46145e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59896e+04 -2.67070e+03 -2.58318e+05 6.26393e+02 -1.43667e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64987e+04 -8.71683e+04 1.47456e+06 3.02414e+02 2.01147e+02 Constr. rmsd 2.99423e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41063999 vol min/aver 0.331! load imb.: force 14.2% pme mesh/force 1.041 Step Time 41064000 82128.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56324e+03 2.41335e+04 1.80335e+04 1.68451e+02 3.48585e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62756e+04 -1.93424e+03 -2.59114e+05 6.32019e+02 -1.43756e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59504e+04 -8.78057e+04 1.47448e+06 2.99479e+02 3.58044e+01 Constr. rmsd 3.12011e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41064999 vol min/aver 0.339! load imb.: force 17.8% pme mesh/force 1.072 Step Time 41065000 82130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53056e+03 2.44461e+04 1.78689e+04 1.94594e+02 3.42371e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62087e+04 -2.37145e+03 -2.58854e+05 5.94760e+02 -1.43958e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57668e+04 -8.81912e+04 1.47464e+06 2.98496e+02 2.90460e+02 Constr. rmsd 2.95433e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41065999 vol min/aver 0.373! load imb.: force 19.4% pme mesh/force 1.030 Step Time 41066000 82132.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56636e+03 2.42209e+04 1.80761e+04 1.56865e+02 3.48532e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65132e+04 -3.07220e+03 -2.59027e+05 6.14957e+02 -1.44465e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52768e+04 -8.91886e+04 1.47469e+06 2.95873e+02 2.49624e+01 Constr. rmsd 3.07760e-06 DD step 41066999 vol min/aver 0.341 load imb.: force 10.4% pme mesh/force 1.123 Step Time 41067000 82134.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55458e+03 2.43095e+04 1.78680e+04 1.77241e+02 3.49841e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61483e+04 -2.36918e+03 -2.59198e+05 5.73169e+02 -1.44438e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51530e+04 -8.92853e+04 1.47460e+06 2.95210e+02 1.40428e+02 Constr. rmsd 3.00511e-06 DD step 41067999 vol min/aver 0.347 load imb.: force 13.0% pme mesh/force 1.110 Step Time 41068000 82136.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50608e+03 2.43649e+04 1.80797e+04 1.99479e+02 3.45217e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59719e+04 -2.52066e+03 -2.58738e+05 6.01717e+02 -1.44083e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56818e+04 -8.84014e+04 1.47471e+06 2.98041e+02 -2.98362e+02 Constr. rmsd 3.05398e-06 DD step 41068999 vol min/aver 0.267 load imb.: force 9.6% pme mesh/force 1.117 Step Time 41069000 82138.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45436e+03 2.46785e+04 1.81856e+04 2.03830e+02 3.46663e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62021e+04 -2.64373e+03 -2.58400e+05 6.14318e+02 -1.43238e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53728e+04 -8.78655e+04 1.47475e+06 2.96387e+02 5.45178e+01 Constr. rmsd 2.90626e-06 DD step 41069999 vol min/aver 0.346 load imb.: force 17.2% pme mesh/force 1.096 Step Time 41070000 82140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46406e+03 2.43090e+04 1.78715e+04 2.28768e+02 3.47080e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62192e+04 -2.33344e+03 -2.58653e+05 5.71485e+02 -1.43851e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57444e+04 -8.81068e+04 1.47462e+06 2.98376e+02 1.42783e+02 Constr. rmsd 2.96360e-06 DD step 41070999 vol min/aver 0.315 load imb.: force 13.5% pme mesh/force 1.095 Step Time 41071000 82142.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69043e+03 2.42789e+04 1.80315e+04 1.62336e+02 3.41893e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59932e+04 -1.77289e+03 -2.59533e+05 6.36515e+02 -1.44094e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59249e+04 -8.81695e+04 1.47477e+06 2.99342e+02 -1.42192e+02 Constr. rmsd 2.96997e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41071999 vol min/aver 0.348! load imb.: force 11.1% pme mesh/force 1.105 Step Time 41072000 82144.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51249e+03 2.42122e+04 1.79599e+04 2.03972e+02 3.35736e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60005e+04 -2.70822e+03 -2.58565e+05 6.02118e+02 -1.44425e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52655e+04 -8.91597e+04 1.47472e+06 2.95813e+02 -2.01911e+02 Constr. rmsd 2.94401e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41072999 vol min/aver 0.326! load imb.: force 21.8% pme mesh/force 0.996 Step Time 41073000 82146.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55072e+03 2.43576e+04 1.77321e+04 2.11777e+02 3.52969e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60906e+04 -1.40563e+03 -2.59731e+05 6.24171e+02 -1.44040e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55589e+04 -8.84812e+04 1.47479e+06 2.97383e+02 5.90014e+02 Constr. rmsd 2.92045e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41073999 vol min/aver 0.323! load imb.: force 18.2% pme mesh/force 0.994 Step Time 41074000 82148.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61123e+03 2.45407e+04 1.79282e+04 1.66380e+02 3.41441e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60751e+04 -2.50756e+03 -2.57847e+05 6.69663e+02 -1.42948e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59762e+04 -8.69722e+04 1.47473e+06 2.99617e+02 1.24723e+01 Constr. rmsd 3.03008e-06 DD step 41074999 vol min/aver 0.338 load imb.: force 18.6% pme mesh/force 1.115 Step Time 41075000 82150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57425e+03 2.42037e+04 1.78985e+04 1.90265e+02 3.43835e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61409e+04 -2.21638e+03 -2.58954e+05 6.17176e+02 -1.44108e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51854e+04 -8.89223e+04 1.47480e+06 2.95384e+02 -1.80313e+02 Constr. rmsd 2.85932e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 41075999 vol min/aver 0.332! load imb.: force 14.9% pme mesh/force 1.050 Step Time 41076000 82152.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51848e+03 2.40900e+04 1.77752e+04 1.80975e+02 3.44801e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63094e+04 -1.79563e+03 -2.60277e+05 5.84655e+02 -1.45166e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57127e+04 -8.94535e+04 1.47495e+06 2.98206e+02 1.40218e+02 Constr. rmsd 2.97528e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41076999 vol min/aver 0.367! load imb.: force 13.7% pme mesh/force 1.057 Step Time 41077000 82154.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47383e+03 2.43402e+04 1.77586e+04 1.91130e+02 3.40024e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61357e+04 -2.15511e+03 -2.59593e+05 6.04524e+02 -1.44843e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46722e+04 -9.01711e+04 1.47508e+06 2.92637e+02 2.51802e+02 Constr. rmsd 3.11024e-06 DD step 41077999 vol min/aver 0.355 load imb.: force 15.4% pme mesh/force 1.041 Step Time 41078000 82156.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55298e+03 2.40614e+04 1.77891e+04 2.25385e+02 3.37020e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61671e+04 -2.91536e+03 -2.58994e+05 6.41684e+02 -1.45101e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53512e+04 -8.97503e+04 1.47522e+06 2.96271e+02 -2.82892e+02 Constr. rmsd 3.02354e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41078999 vol min/aver 0.367! load imb.: force 16.8% pme mesh/force 1.016 Step Time 41079000 82158.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31382e+03 2.46444e+04 1.78051e+04 1.97618e+02 3.35487e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59050e+04 -1.44231e+03 -2.60184e+05 5.58363e+02 -1.44847e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55568e+04 -8.92901e+04 1.47515e+06 2.97372e+02 3.41526e+02 Constr. rmsd 3.14651e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41079999 vol min/aver 0.314! load imb.: force 20.3% pme mesh/force 1.007 Step Time 41080000 82160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48074e+03 2.42524e+04 1.78100e+04 1.62562e+02 3.51458e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59778e+04 -2.09922e+03 -2.59700e+05 5.99011e+02 -1.45002e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52993e+04 -8.97028e+04 1.47523e+06 2.95993e+02 1.08685e+02 Constr. rmsd 3.04206e-06 DD step 41080999 vol min/aver 0.332 load imb.: force 15.2% pme mesh/force 1.082 Step Time 41081000 82162.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35372e+03 2.46343e+04 1.79518e+04 2.17402e+02 3.51642e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59589e+04 -2.22362e+03 -2.59404e+05 6.44020e+02 -1.44351e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57219e+04 -8.86287e+04 1.47550e+06 2.98256e+02 5.87226e+02 Constr. rmsd 2.95162e-06 DD step 41081999 vol min/aver 0.303 load imb.: force 25.8% pme mesh/force 0.999 Step Time 41082000 82164.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39612e+03 2.40544e+04 1.79709e+04 1.65870e+02 3.40922e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60518e+04 -1.92923e+03 -2.59745e+05 6.06406e+02 -1.45019e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51496e+04 -8.98695e+04 1.47547e+06 2.95192e+02 5.51816e+02 Constr. rmsd 2.88336e-06 DD step 41082999 vol min/aver 0.370 load imb.: force 11.8% pme mesh/force 1.162 Step Time 41083000 82166.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65467e+03 2.46938e+04 1.79620e+04 1.74355e+02 3.47613e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62392e+04 -1.79335e+03 -2.59605e+05 6.42657e+02 -1.43556e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57671e+04 -8.77889e+04 1.47546e+06 2.98498e+02 2.12589e+02 Constr. rmsd 2.90141e-06 DD step 41083999 vol min/aver 0.313 load imb.: force 18.2% pme mesh/force 0.994 Step Time 41084000 82168.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55202e+03 2.40544e+04 1.79191e+04 1.69075e+02 3.45727e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62119e+04 -1.84714e+03 -2.59174e+05 6.22930e+02 -1.44034e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57745e+04 -8.82599e+04 1.47541e+06 2.98537e+02 5.19056e+02 Constr. rmsd 3.11650e-06 DD step 41084999 vol min/aver 0.296 load imb.: force 11.2% pme mesh/force 1.114 Step Time 41085000 82170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41013e+03 2.41829e+04 1.79704e+04 1.77192e+02 3.42584e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59416e+04 -2.34575e+03 -2.59123e+05 6.16318e+02 -1.44744e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50887e+04 -8.96556e+04 1.47535e+06 2.94866e+02 3.34111e+02 Constr. rmsd 2.91003e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41085999 vol min/aver 0.331! load imb.: force 12.8% pme mesh/force 1.059 Step Time 41086000 82172.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44153e+03 2.43079e+04 1.78677e+04 2.06728e+02 3.42405e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58296e+04 -1.46122e+03 -2.60186e+05 5.99642e+02 -1.44970e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44526e+04 -9.05169e+04 1.47539e+06 2.91462e+02 2.01595e+02 Constr. rmsd 3.07502e-06 DD step 41086999 vol min/aver 0.274 load imb.: force 26.1% pme mesh/force 0.998 Step Time 41087000 82174.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46865e+03 2.40836e+04 1.81022e+04 1.85101e+02 3.56228e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61342e+04 -2.27439e+03 -2.60044e+05 6.03187e+02 -1.45179e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49434e+04 -9.02360e+04 1.47526e+06 2.94089e+02 2.82006e+02 Constr. rmsd 2.99786e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 41087999 vol min/aver 0.314! load imb.: force 13.4% pme mesh/force 1.061 Step Time 41088000 82176.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53056e+03 2.46514e+04 1.78541e+04 2.16671e+02 3.42426e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60877e+04 -2.49530e+03 -2.58794e+05 5.72495e+02 -1.43952e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45386e+04 -8.94137e+04 1.47548e+06 2.91922e+02 -8.69170e+01 Constr. rmsd 2.93934e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41088999 vol min/aver 0.338! load imb.: force 20.8% pme mesh/force 0.980 Step Time 41089000 82178.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41084e+03 2.43259e+04 1.78881e+04 1.88920e+02 3.50548e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60703e+04 -1.91154e+03 -2.59352e+05 6.24095e+02 -1.44250e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56911e+04 -8.85588e+04 1.47551e+06 2.98091e+02 3.58886e+02 Constr. rmsd 3.01512e-06 DD step 41089999 vol min/aver 0.333 load imb.: force 25.5% pme mesh/force 1.001 Step Time 41090000 82180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40530e+03 2.41768e+04 1.77619e+04 1.90761e+02 3.39003e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61900e+04 -1.98378e+03 -2.60019e+05 6.02737e+02 -1.45285e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51498e+04 -9.01350e+04 1.47552e+06 2.95193e+02 -2.07806e+02 Constr. rmsd 2.96316e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41090999 vol min/aver 0.413! load imb.: force 19.1% pme mesh/force 1.120 Step Time 41091000 82182.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30141e+03 2.44179e+04 1.80605e+04 1.59950e+02 3.38131e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60041e+04 -2.48087e+03 -2.59536e+05 6.04752e+02 -1.45087e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50856e+04 -9.00012e+04 1.47551e+06 2.94850e+02 -3.16075e+02 Constr. rmsd 2.94990e-06 DD step 41091999 vol min/aver 0.357 load imb.: force 13.0% pme mesh/force 1.064 Step Time 41092000 82184.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54421e+03 2.43744e+04 1.79403e+04 2.05150e+02 3.38858e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60825e+04 -2.52373e+03 -2.59450e+05 6.14664e+02 -1.44823e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48409e+04 -8.99825e+04 1.47560e+06 2.93540e+02 -2.01518e+02 Constr. rmsd 2.83314e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 41092999 vol min/aver 0.339! load imb.: force 17.7% pme mesh/force 1.019 Step Time 41093000 82186.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47114e+03 2.42008e+04 1.78453e+04 2.17935e+02 3.51244e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60704e+04 -2.67429e+03 -2.59125e+05 6.30445e+02 -1.44851e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46444e+04 -9.02068e+04 1.47560e+06 2.92488e+02 2.37276e+02 Constr. rmsd 2.84527e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41093999 vol min/aver 0.346! load imb.: force 20.7% pme mesh/force 0.996 Step Time 41094000 82188.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38879e+03 2.42305e+04 1.80469e+04 1.71899e+02 3.58761e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61625e+04 -2.06410e+03 -2.59516e+05 6.49994e+02 -1.44342e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58902e+04 -8.84518e+04 1.47565e+06 2.99157e+02 7.42911e+02 Constr. rmsd 3.03310e-06 DD step 41094999 vol min/aver 0.321 load imb.: force 13.1% pme mesh/force 1.059 Step Time 41095000 82190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53603e+03 2.47234e+04 1.81220e+04 1.81769e+02 3.43322e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60759e+04 -2.72637e+03 -2.58392e+05 6.18739e+02 -1.43427e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58659e+04 -8.75613e+04 1.47576e+06 2.99026e+02 -4.14630e+02 Constr. rmsd 3.09134e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41095999 vol min/aver 0.356! load imb.: force 15.2% pme mesh/force 1.075 Step Time 41096000 82192.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28814e+03 2.36279e+04 1.80887e+04 2.02820e+02 3.58626e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61492e+04 -1.57513e+03 -2.59397e+05 6.30391e+02 -1.44399e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49203e+04 -8.94789e+04 1.47562e+06 2.93965e+02 5.43980e+02 Constr. rmsd 2.91213e-06 DD step 41096999 vol min/aver 0.329 load imb.: force 12.6% pme mesh/force 1.088 Step Time 41097000 82194.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51765e+03 2.44949e+04 1.79809e+04 1.62638e+02 3.49440e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58955e+04 -2.04273e+03 -2.58929e+05 6.12472e+02 -1.43814e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57430e+04 -8.80706e+04 1.47573e+06 2.98369e+02 4.06159e+02 Constr. rmsd 3.00020e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41097999 vol min/aver 0.301! load imb.: force 17.6% pme mesh/force 1.026 Step Time 41098000 82196.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51622e+03 2.43790e+04 1.78661e+04 1.88375e+02 3.42740e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59500e+04 -2.61206e+03 -2.58639e+05 5.96854e+02 -1.44327e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60895e+04 -8.82373e+04 1.47581e+06 3.00223e+02 5.21873e+01 Constr. rmsd 3.09005e-06 DD step 41098999 vol min/aver 0.326 load imb.: force 10.7% pme mesh/force 1.091 Step Time 41099000 82198.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37436e+03 2.43710e+04 1.81120e+04 1.82035e+02 3.44488e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59691e+04 -2.19171e+03 -2.59459e+05 5.86480e+02 -1.44611e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55917e+04 -8.90193e+04 1.47591e+06 2.97559e+02 -3.36401e+02 Constr. rmsd 3.05502e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41099999 vol min/aver 0.346! load imb.: force 11.7% pme mesh/force 1.058 Step Time 41100000 82200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59382e+03 2.46220e+04 1.79196e+04 1.66197e+02 3.46503e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59148e+04 -1.66172e+03 -2.59478e+05 6.52423e+02 -1.43806e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55182e+04 -8.82881e+04 1.47584e+06 2.97165e+02 6.93515e+01 Constr. rmsd 2.88658e-06 DD step 41100999 vol min/aver 0.311 load imb.: force 22.9% pme mesh/force 1.047 Step Time 41101000 82202.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42644e+03 2.44689e+04 1.77976e+04 2.02934e+02 3.48458e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60229e+04 -2.50902e+03 -2.57914e+05 5.76116e+02 -1.43443e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58483e+04 -8.75950e+04 1.47587e+06 2.98932e+02 -2.49817e+02 Constr. rmsd 2.99898e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41101999 vol min/aver 0.352! load imb.: force 17.3% pme mesh/force 1.021 Step Time 41102000 82204.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43570e+03 2.43479e+04 1.80798e+04 2.04882e+02 3.41544e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58191e+04 -2.36932e+03 -2.58322e+05 6.51169e+02 -1.43737e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52492e+04 -8.84882e+04 1.47585e+06 2.95726e+02 1.74289e+02 Constr. rmsd 2.98185e-06 DD step 41102999 vol min/aver 0.305 load imb.: force 21.9% pme mesh/force 1.007 Step Time 41103000 82206.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45256e+03 2.42962e+04 1.80833e+04 1.58863e+02 3.44356e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59423e+04 -2.66107e+03 -2.58952e+05 5.61398e+02 -1.44675e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42055e+04 -9.04691e+04 1.47606e+06 2.90139e+02 -2.24358e+02 Constr. rmsd 3.02693e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41103999 vol min/aver 0.333! load imb.: force 12.9% pme mesh/force 1.048 Step Time 41104000 82208.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60355e+03 2.43325e+04 1.80713e+04 1.40887e+02 3.45256e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59156e+04 -2.03532e+03 -2.59492e+05 5.86887e+02 -1.44424e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53831e+04 -8.90410e+04 1.47621e+06 2.96442e+02 7.92111e+01 Constr. rmsd 2.98001e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41104999 vol min/aver 0.318! load imb.: force 18.7% pme mesh/force 1.020 Step Time 41105000 82210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56913e+03 2.47469e+04 1.77541e+04 1.47164e+02 3.36523e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58658e+04 -1.96207e+03 -2.59905e+05 5.83926e+02 -1.44835e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50977e+04 -8.97374e+04 1.47635e+06 2.94915e+02 6.27592e+01 Constr. rmsd 2.94944e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41105999 vol min/aver 0.288! load imb.: force 29.1% pme mesh/force 0.990 Step Time 41106000 82212.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59076e+03 2.40902e+04 1.78165e+04 1.83627e+02 3.30775e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59605e+04 -2.19481e+03 -2.59815e+05 6.18697e+02 -1.45441e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53855e+04 -9.00560e+04 1.47634e+06 2.96455e+02 -3.62809e+01 Constr. rmsd 3.09953e-06 DD step 41106999 vol min/aver 0.355 load imb.: force 21.9% pme mesh/force 0.989 Step Time 41107000 82214.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41609e+03 2.38209e+04 1.80226e+04 2.24739e+02 3.55663e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60305e+04 -2.04820e+03 -2.59641e+05 5.75071e+02 -1.45043e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59362e+04 -8.91064e+04 1.47620e+06 2.99402e+02 4.79121e+02 Constr. rmsd 3.14062e-06 DD step 41107999 vol min/aver 0.374 load imb.: force 9.6% pme mesh/force 1.091 Step Time 41108000 82216.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43785e+03 2.40426e+04 1.82029e+04 2.22485e+02 3.42939e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58529e+04 -1.96169e+03 -2.59845e+05 5.93811e+02 -1.45025e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51097e+04 -8.99154e+04 1.47614e+06 2.94979e+02 1.83430e+02 Constr. rmsd 2.99210e-06 DD step 41108999 vol min/aver 0.353 load imb.: force 11.2% pme mesh/force 1.109 Step Time 41109000 82218.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58387e+03 2.39132e+04 1.78105e+04 1.49899e+02 3.44566e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58416e+04 -1.84455e+03 -2.59976e+05 5.87732e+02 -1.45488e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52206e+04 -9.02672e+04 1.47626e+06 2.95572e+02 1.53524e+02 Constr. rmsd 2.98466e-06 DD step 41109999 vol min/aver 0.324 load imb.: force 16.7% pme mesh/force 1.105 Step Time 41110000 82220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34908e+03 2.43220e+04 1.79098e+04 1.79877e+02 3.36229e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57285e+04 -1.98600e+03 -2.59471e+05 6.07841e+02 -1.44997e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45055e+04 -9.04920e+04 1.47624e+06 2.91745e+02 -4.48031e+01 Constr. rmsd 2.90409e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41110999 vol min/aver 0.313! load imb.: force 15.6% pme mesh/force 1.171 Step Time 41111000 82222.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50910e+03 2.41742e+04 1.79296e+04 1.92400e+02 3.45206e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56642e+04 -2.18135e+03 -2.59052e+05 6.35275e+02 -1.44676e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51781e+04 -8.94983e+04 1.47627e+06 2.95345e+02 -2.68358e+02 Constr. rmsd 2.98363e-06 DD step 41111999 vol min/aver 0.350 load imb.: force 13.0% pme mesh/force 1.064 Step Time 41112000 82224.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58075e+03 2.41247e+04 1.80370e+04 1.66225e+02 3.45879e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58378e+04 -2.46196e+03 -2.58398e+05 5.73183e+02 -1.44082e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55096e+04 -8.85720e+04 1.47621e+06 2.97119e+02 2.40029e+02 Constr. rmsd 3.00761e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41112999 vol min/aver 0.326! load imb.: force 20.5% pme mesh/force 1.024 Step Time 41113000 82226.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48017e+03 2.42244e+04 1.80561e+04 1.65968e+02 3.36803e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60479e+04 -2.76126e+03 -2.58349e+05 5.81579e+02 -1.44186e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55908e+04 -8.85955e+04 1.47624e+06 2.97554e+02 -4.22890e+02 Constr. rmsd 2.91337e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41113999 vol min/aver 0.318! load imb.: force 14.7% pme mesh/force 1.091 Step Time 41114000 82228.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69461e+03 2.44778e+04 1.77930e+04 1.62488e+02 3.45511e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60452e+04 -2.00441e+03 -2.59186e+05 6.16372e+02 -1.43945e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51564e+04 -8.87890e+04 1.47637e+06 2.95229e+02 1.63068e+02 Constr. rmsd 2.97929e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41114999 vol min/aver 0.297! load imb.: force 11.3% pme mesh/force 1.072 Step Time 41115000 82230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41307e+03 2.39358e+04 1.79307e+04 1.83801e+02 3.38423e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59064e+04 -1.94745e+03 -2.59006e+05 6.15656e+02 -1.44583e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46436e+04 -8.99398e+04 1.47646e+06 2.92484e+02 1.64626e+02 Constr. rmsd 2.86967e-06 DD step 41115999 vol min/aver 0.306 load imb.: force 28.6% pme mesh/force 0.969 Step Time 41116000 82232.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48143e+03 2.44263e+04 1.82143e+04 2.06821e+02 3.46650e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59454e+04 -2.35576e+03 -2.59113e+05 5.48813e+02 -1.44179e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55706e+04 -8.86087e+04 1.47662e+06 2.97446e+02 -7.63040e+00 Constr. rmsd 3.22370e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41116999 vol min/aver 0.304! load imb.: force 11.7% pme mesh/force 0.978 Step Time 41117000 82234.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44970e+03 2.41333e+04 1.79210e+04 1.63782e+02 3.38661e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59675e+04 -2.72619e+03 -2.58649e+05 6.52920e+02 -1.44700e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50133e+04 -8.96868e+04 1.47651e+06 2.94463e+02 -3.04739e+02 Constr. rmsd 2.99198e-06 DD step 41117999 vol min/aver 0.296 load imb.: force 20.7% pme mesh/force 1.036 Step Time 41118000 82236.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40383e+03 2.42796e+04 1.82005e+04 1.92223e+02 3.46414e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61781e+04 -2.70400e+03 -2.59052e+05 6.02434e+02 -1.44436e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45748e+04 -8.98609e+04 1.47656e+06 2.92116e+02 4.91071e+01 Constr. rmsd 2.97988e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41118999 vol min/aver 0.332! load imb.: force 12.9% pme mesh/force 1.096 Step Time 41119000 82238.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60282e+03 2.45284e+04 1.79511e+04 2.08377e+02 3.44225e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59532e+04 -3.20569e+03 -2.58506e+05 5.91600e+02 -1.44434e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53154e+04 -8.91184e+04 1.47665e+06 2.96080e+02 9.14138e+01 Constr. rmsd 2.98650e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41119999 vol min/aver 0.328! load imb.: force 21.4% pme mesh/force 1.014 Step Time 41120000 82240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44356e+03 2.44192e+04 1.79663e+04 1.69532e+02 3.44962e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60976e+04 -2.04404e+03 -2.59582e+05 6.09124e+02 -1.44471e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48394e+04 -8.96316e+04 1.47666e+06 2.93532e+02 4.13650e+01 Constr. rmsd 2.98393e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41120999 vol min/aver 0.340! load imb.: force 10.7% pme mesh/force 1.061 Step Time 41121000 82242.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51313e+03 2.43445e+04 1.81693e+04 1.73215e+02 3.49527e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61682e+04 -2.49908e+03 -2.59188e+05 5.98260e+02 -1.44225e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53864e+04 -8.88384e+04 1.47686e+06 2.96460e+02 -3.11674e+02 Constr. rmsd 2.94453e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41121999 vol min/aver 0.335! load imb.: force 9.9% pme mesh/force 1.067 Step Time 41122000 82244.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52901e+03 2.41999e+04 1.80473e+04 2.28378e+02 3.45480e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59624e+04 -2.47400e+03 -2.59143e+05 6.02383e+02 -1.44593e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54792e+04 -8.91133e+04 1.47665e+06 2.96957e+02 4.64785e+02 Constr. rmsd 3.00044e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 41122999 vol min/aver 0.353! load imb.: force 12.7% pme mesh/force 1.053 Step Time 41123000 82246.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59400e+03 2.41069e+04 1.80678e+04 2.07618e+02 3.42394e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60161e+04 -2.22441e+03 -2.58985e+05 6.33068e+02 -1.44159e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49384e+04 -8.92211e+04 1.47661e+06 2.94062e+02 -2.38649e+02 Constr. rmsd 3.02514e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 41123999 vol min/aver 0.346! load imb.: force 9.8% pme mesh/force 1.051 Step Time 41124000 82248.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43890e+03 2.39634e+04 1.81198e+04 2.02101e+02 3.62481e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62545e+04 -1.91815e+03 -2.59534e+05 6.04757e+02 -1.44243e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49548e+04 -8.92887e+04 1.47663e+06 2.94150e+02 1.62043e+02 Constr. rmsd 2.97793e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 41124999 vol min/aver 0.344! load imb.: force 11.4% pme mesh/force 1.082 Step Time 41125000 82250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38944e+03 2.47217e+04 1.79827e+04 2.00116e+02 3.49795e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58523e+04 -2.42342e+03 -2.58393e+05 5.97754e+02 -1.43575e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51654e+04 -8.84091e+04 1.47675e+06 2.95277e+02 1.71035e+02 Constr. rmsd 3.03571e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41125999 vol min/aver 0.352! load imb.: force 22.6% pme mesh/force 1.007 Step Time 41126000 82252.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53070e+03 2.44050e+04 1.80568e+04 1.62359e+02 3.45572e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56914e+04 -1.84511e+03 -2.59036e+05 5.77969e+02 -1.44001e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.66092e+04 -8.73916e+04 1.47672e+06 3.03005e+02 -1.27352e+02 Constr. rmsd 3.19608e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 41126999 vol min/aver 0.357! load imb.: force 21.4% pme mesh/force 1.014 Step Time 41127000 82254.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62481e+03 2.41891e+04 1.79766e+04 1.98762e+02 3.48808e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59126e+04 -2.73974e+03 -2.57991e+05 6.07203e+02 -1.43734e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54785e+04 -8.82552e+04 1.47683e+06 2.96953e+02 -3.83209e+02 Constr. rmsd 2.93561e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41127999 vol min/aver 0.338! load imb.: force 17.0% pme mesh/force 1.036 Step Time 41128000 82256.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36989e+03 2.40749e+04 1.80197e+04 2.23166e+02 3.53740e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59428e+04 -2.23674e+03 -2.58078e+05 5.89278e+02 -1.43557e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56511e+04 -8.79061e+04 1.47668e+06 2.97877e+02 -1.34988e+01 Constr. rmsd 2.96703e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41128999 vol min/aver 0.337! load imb.: force 13.6% pme mesh/force 1.179 Step Time 41129000 82258.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31213e+03 2.45851e+04 1.80876e+04 1.99240e+02 3.51440e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60502e+04 -2.41451e+03 -2.58297e+05 5.80265e+02 -1.43383e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53899e+04 -8.79931e+04 1.47670e+06 2.96479e+02 -2.09798e+02 Constr. rmsd 2.86631e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41129999 vol min/aver 0.320! load imb.: force 7.5% pme mesh/force 1.167 Step Time 41130000 82260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55577e+03 2.46649e+04 1.79973e+04 1.56388e+02 3.49363e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59546e+04 -1.87504e+03 -2.58513e+05 5.94024e+02 -1.42972e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49572e+04 -8.80146e+04 1.47679e+06 2.94162e+02 2.64268e+02 Constr. rmsd 3.02419e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41130999 vol min/aver 0.379! load imb.: force 20.1% pme mesh/force 1.006 Step Time 41131000 82262.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.82187e+03 2.39838e+04 1.81165e+04 2.01388e+02 3.59443e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61193e+04 -2.54541e+03 -2.58573e+05 6.21342e+02 -1.43660e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54965e+04 -8.81630e+04 1.47687e+06 2.97049e+02 -1.10498e+02 Constr. rmsd 3.00622e-06 DD step 41131999 vol min/aver 0.347 load imb.: force 14.6% pme mesh/force 1.086 Step Time 41132000 82264.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45726e+03 2.42647e+04 1.81369e+04 2.06245e+02 3.58687e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59601e+04 -2.52843e+03 -2.58590e+05 6.19444e+02 -1.43887e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55068e+04 -8.83799e+04 1.47699e+06 2.97104e+02 6.45621e+01 Constr. rmsd 3.01649e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41132999 vol min/aver 0.323! load imb.: force 21.0% pme mesh/force 0.974 Step Time 41133000 82266.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60521e+03 2.43292e+04 1.79550e+04 2.37131e+02 3.40122e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59012e+04 -2.43122e+03 -2.58578e+05 5.48202e+02 -1.44032e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54934e+04 -8.85383e+04 1.47709e+06 2.97032e+02 -4.73825e+02 Constr. rmsd 2.88781e-06 DD step 41133999 vol min/aver 0.299 load imb.: force 14.0% pme mesh/force 1.041 Step Time 41134000 82268.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44968e+03 2.44146e+04 1.80599e+04 1.71032e+02 3.46938e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60222e+04 -2.07542e+03 -2.59724e+05 5.92884e+02 -1.44620e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54920e+04 -8.91280e+04 1.47717e+06 2.97025e+02 -5.23726e+01 Constr. rmsd 2.82115e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41134999 vol min/aver 0.349! load imb.: force 20.6% pme mesh/force 1.004 Step Time 41135000 82270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50464e+03 2.46040e+04 1.79114e+04 2.08911e+02 3.34623e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60013e+04 -2.36151e+03 -2.58933e+05 6.12137e+02 -1.44105e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51125e+04 -8.89930e+04 1.47724e+06 2.94994e+02 -2.43079e+02 Constr. rmsd 2.98449e-06 DD step 41135999 vol min/aver 0.344 load imb.: force 11.0% pme mesh/force 1.098 Step Time 41136000 82272.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42729e+03 2.44409e+04 1.79678e+04 1.65047e+02 3.47180e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61402e+04 -1.70552e+03 -2.59857e+05 5.72430e+02 -1.44377e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45649e+04 -8.98125e+04 1.47733e+06 2.92062e+02 4.92337e+02 Constr. rmsd 3.02645e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41136999 vol min/aver 0.340! load imb.: force 13.8% pme mesh/force 1.109 Step Time 41137000 82274.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43477e+03 2.44676e+04 1.80794e+04 1.69492e+02 3.45419e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60585e+04 -1.72115e+03 -2.59764e+05 6.04897e+02 -1.44216e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54073e+04 -8.88091e+04 1.47729e+06 2.96572e+02 4.11107e+02 Constr. rmsd 2.94506e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41137999 vol min/aver 0.311! load imb.: force 15.5% pme mesh/force 1.043 Step Time 41138000 82276.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53925e+03 2.46553e+04 1.79759e+04 1.64907e+02 3.45473e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59762e+04 -1.99406e+03 -2.58900e+05 6.20409e+02 -1.43507e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50879e+04 -8.84196e+04 1.47727e+06 2.94862e+02 -8.03347e+01 Constr. rmsd 3.00737e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 41138999 vol min/aver 0.324! load imb.: force 22.5% pme mesh/force 0.993 Step Time 41139000 82278.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51280e+03 2.43425e+04 1.78657e+04 1.74652e+02 3.43113e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61450e+04 -2.27467e+03 -2.59234e+05 5.74596e+02 -1.44462e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61112e+04 -8.83507e+04 1.47726e+06 3.00339e+02 -4.86109e+02 Constr. rmsd 3.01824e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41139999 vol min/aver 0.284! load imb.: force 26.9% pme mesh/force 0.983 Step Time 41140000 82280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37852e+03 2.42702e+04 1.78751e+04 2.01539e+02 3.52773e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58772e+04 -2.18282e+03 -2.59363e+05 6.34693e+02 -1.44781e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52267e+04 -8.95546e+04 1.47726e+06 2.95605e+02 -9.97848e+01 Constr. rmsd 3.00259e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41140999 vol min/aver 0.334! load imb.: force 17.0% pme mesh/force 1.084 Step Time 41141000 82282.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49883e+03 2.43509e+04 1.78382e+04 1.87087e+02 3.36864e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58579e+04 -2.41012e+03 -2.58778e+05 5.55849e+02 -1.44530e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58306e+04 -8.86996e+04 1.47720e+06 2.98838e+02 -1.49997e+02 Constr. rmsd 3.00086e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41141999 vol min/aver 0.339! load imb.: force 9.5% pme mesh/force 1.157 Step Time 41142000 82284.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50158e+03 2.42802e+04 1.78712e+04 2.45161e+02 3.50579e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60904e+04 -2.20128e+03 -2.59052e+05 5.90952e+02 -1.44168e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56305e+04 -8.85373e+04 1.47730e+06 2.97766e+02 2.78254e+02 Constr. rmsd 2.97788e-06 DD step 41142999 vol min/aver 0.344 load imb.: force 17.2% pme mesh/force 1.008 Step Time 41143000 82286.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60868e+03 2.45021e+04 1.78657e+04 1.79452e+02 3.50883e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58218e+04 -1.68065e+03 -2.58632e+05 5.81141e+02 -1.43245e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56504e+04 -8.75942e+04 1.47731e+06 2.97873e+02 1.18127e+02 Constr. rmsd 3.04851e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41143999 vol min/aver 0.320! load imb.: force 12.3% pme mesh/force 1.105 Step Time 41144000 82288.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.74786e+03 2.45925e+04 1.78528e+04 2.02619e+02 3.45592e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59664e+04 -2.86540e+03 -2.58149e+05 6.42212e+02 -1.43555e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50913e+04 -8.84633e+04 1.47740e+06 2.94880e+02 -2.49678e+02 Constr. rmsd 3.04158e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41144999 vol min/aver 0.320! load imb.: force 13.0% pme mesh/force 1.118 Step Time 41145000 82290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62123e+03 2.47881e+04 1.80385e+04 1.80731e+02 3.44727e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57877e+04 -2.67530e+03 -2.57601e+05 5.87089e+02 -1.42826e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49932e+04 -8.78328e+04 1.47750e+06 2.94355e+02 -2.98824e+02 Constr. rmsd 3.03986e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41145999 vol min/aver 0.315! load imb.: force 18.4% pme mesh/force 1.063 Step Time 41146000 82292.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43575e+03 2.45042e+04 1.79897e+04 1.69851e+02 3.51079e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57953e+04 -2.40574e+03 -2.58658e+05 6.25434e+02 -1.44033e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49763e+04 -8.90569e+04 1.47739e+06 2.94265e+02 -1.14482e+02 Constr. rmsd 3.04723e-06 DD step 41146999 vol min/aver 0.340 load imb.: force 8.4% pme mesh/force 1.068 Step Time 41147000 82294.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45035e+03 2.44366e+04 1.77982e+04 1.78748e+02 3.46514e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60620e+04 -2.36995e+03 -2.58397e+05 6.18088e+02 -1.43758e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62474e+04 -8.75106e+04 1.47738e+06 3.01068e+02 2.93292e+02 Constr. rmsd 3.20430e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41147999 vol min/aver 0.347! load imb.: force 9.8% pme mesh/force 1.097 Step Time 41148000 82296.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67851e+03 2.46152e+04 1.80394e+04 1.67161e+02 3.41732e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58316e+04 -2.52419e+03 -2.57813e+05 6.17649e+02 -1.42971e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59137e+04 -8.70570e+04 1.47742e+06 2.99283e+02 -5.37462e+02 Constr. rmsd 3.01903e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41148999 vol min/aver 0.363! load imb.: force 11.6% pme mesh/force 1.077 Step Time 41149000 82298.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46509e+03 2.44403e+04 1.79264e+04 1.60040e+02 3.38273e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59769e+04 -2.07585e+03 -2.58724e+05 6.26055e+02 -1.43822e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53540e+04 -8.84685e+04 1.47767e+06 2.96287e+02 2.20334e+01 Constr. rmsd 2.94544e-06 DD step 41149999 vol min/aver 0.314 load imb.: force 19.8% pme mesh/force 1.032 Step Time 41150000 82300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56684e+03 2.42750e+04 1.80360e+04 1.90592e+02 3.50208e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61464e+04 -1.91606e+03 -2.59120e+05 6.53226e+02 -1.43666e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56613e+04 -8.80042e+04 1.47780e+06 2.97932e+02 2.29303e+02 Constr. rmsd 3.02431e-06 DD step 41150999 vol min/aver 0.345 load imb.: force 16.6% pme mesh/force 1.013 Step Time 41151000 82302.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62004e+03 2.41319e+04 1.79092e+04 2.14840e+02 3.41044e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57776e+04 -1.96512e+03 -2.59530e+05 6.04525e+02 -1.44827e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53084e+04 -8.95184e+04 1.47787e+06 2.96042e+02 -4.61857e+02 Constr. rmsd 3.07235e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41151999 vol min/aver 0.322! load imb.: force 24.6% pme mesh/force 1.003 Step Time 41152000 82304.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43540e+03 2.42158e+04 1.77794e+04 1.83834e+02 3.39597e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59810e+04 -2.13811e+03 -2.59210e+05 6.34207e+02 -1.44723e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50158e+04 -8.97071e+04 1.47759e+06 2.94476e+02 -1.41102e+02 Constr. rmsd 2.87809e-06 DD step 41152999 vol min/aver 0.345 load imb.: force 16.2% pme mesh/force 1.057 Step Time 41153000 82306.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67235e+03 2.43173e+04 1.81776e+04 1.88807e+02 3.49334e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58923e+04 -2.34385e+03 -2.58661e+05 6.42436e+02 -1.43621e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45726e+04 -8.90482e+04 1.47790e+06 2.92104e+02 -7.87021e+01 Constr. rmsd 3.01899e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41153999 vol min/aver 0.365! load imb.: force 20.8% pme mesh/force 1.006 Step Time 41154000 82308.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57829e+03 2.40966e+04 1.81726e+04 1.87810e+02 3.50093e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58313e+04 -2.56466e+03 -2.58832e+05 6.30873e+02 -1.44398e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58134e+04 -8.85849e+04 1.47805e+06 2.98745e+02 3.59549e+02 Constr. rmsd 3.02582e-06 DD step 41154999 vol min/aver 0.363 load imb.: force 16.4% pme mesh/force 1.077 Step Time 41155000 82310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58714e+03 2.44539e+04 1.81927e+04 1.90940e+02 3.35617e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57687e+04 -2.09390e+03 -2.58764e+05 6.08172e+02 -1.43700e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54813e+04 -8.82192e+04 1.47782e+06 2.96968e+02 2.33530e+02 Constr. rmsd 2.93040e-06 DD step 41155999 vol min/aver 0.335 load imb.: force 13.6% pme mesh/force 1.064 Step Time 41156000 82312.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40908e+03 2.43108e+04 1.81226e+04 1.93124e+02 3.51439e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58205e+04 -1.92649e+03 -2.59070e+05 6.25545e+02 -1.44001e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55333e+04 -8.84674e+04 1.47794e+06 2.97246e+02 1.59733e+02 Constr. rmsd 2.96314e-06 DD step 41156999 vol min/aver 0.343 load imb.: force 17.1% pme mesh/force 1.085 Step Time 41157000 82314.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54770e+03 2.44243e+04 1.80789e+04 1.74700e+02 3.36340e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57596e+04 -2.85792e+03 -2.58151e+05 5.84465e+02 -1.44075e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53047e+04 -8.87707e+04 1.47792e+06 2.96022e+02 -6.45107e+02 Constr. rmsd 3.05144e-06 DD step 41157999 vol min/aver 0.338 load imb.: force 12.7% pme mesh/force 1.063 Step Time 41158000 82316.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42719e+03 2.41022e+04 1.79301e+04 1.76574e+02 3.49549e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58329e+04 -1.61518e+03 -2.59786e+05 5.98088e+02 -1.44839e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51128e+04 -8.97260e+04 1.47797e+06 2.94995e+02 -1.07253e+01 Constr. rmsd 2.99934e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41158999 vol min/aver 0.313! load imb.: force 18.5% pme mesh/force 1.044 Step Time 41159000 82318.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35013e+03 2.42359e+04 1.81382e+04 1.94495e+02 3.40932e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56431e+04 -2.51107e+03 -2.58801e+05 6.24010e+02 -1.44717e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52549e+04 -8.94622e+04 1.47792e+06 2.95756e+02 -6.38131e+02 Constr. rmsd 2.95647e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41159999 vol min/aver 0.329! load imb.: force 11.7% pme mesh/force 1.140 Step Time 41160000 82320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58654e+03 2.44466e+04 1.80433e+04 1.96468e+02 3.50715e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55707e+04 -2.36690e+03 -2.58741e+05 5.94486e+02 -1.44163e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48346e+04 -8.93283e+04 1.47800e+06 2.93506e+02 -2.04316e+02 Constr. rmsd 3.01262e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 41160999 vol min/aver 0.298! load imb.: force 26.5% pme mesh/force 0.988 Step Time 41161000 82322.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36645e+03 2.43058e+04 1.80285e+04 2.21250e+02 3.30609e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57115e+04 -1.56440e+03 -2.60294e+05 5.88643e+02 -1.45330e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55257e+04 -8.98045e+04 1.47818e+06 2.97206e+02 6.28696e+01 Constr. rmsd 2.90202e-06 DD step 41161999 vol min/aver 0.329 load imb.: force 22.3% pme mesh/force 1.020 Step Time 41162000 82324.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45699e+03 2.39335e+04 1.80975e+04 1.78298e+02 3.44975e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56954e+04 -2.60174e+03 -2.58551e+05 6.25762e+02 -1.44716e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48577e+04 -8.98581e+04 1.47822e+06 2.93630e+02 -3.27201e+01 Constr. rmsd 3.07288e-06 DD step 41162999 vol min/aver 0.348 load imb.: force 13.2% pme mesh/force 1.177 Step Time 41163000 82326.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51783e+03 2.40060e+04 1.77659e+04 2.09747e+02 3.48339e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57430e+04 -1.84543e+03 -2.59013e+05 6.28267e+02 -1.44505e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53799e+04 -8.91249e+04 1.47834e+06 2.96425e+02 2.06891e+02 Constr. rmsd 3.09166e-06 DD step 41163999 vol min/aver 0.328 load imb.: force 10.3% pme mesh/force 1.108 Step Time 41164000 82328.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54310e+03 2.41095e+04 1.78911e+04 1.93360e+02 3.38630e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56470e+04 -2.71645e+03 -2.58656e+05 6.17006e+02 -1.44986e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49359e+04 -9.00496e+04 1.47847e+06 2.94049e+02 -1.46203e+02 Constr. rmsd 3.03419e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41164999 vol min/aver 0.301! load imb.: force 24.0% pme mesh/force 0.993 Step Time 41165000 82330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52975e+03 2.42954e+04 1.80557e+04 1.65400e+02 3.49327e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56575e+04 -2.24818e+03 -2.59740e+05 6.14608e+02 -1.45177e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53836e+04 -8.97931e+04 1.47852e+06 2.96445e+02 2.62212e+02 Constr. rmsd 2.91767e-06 DD step 41165999 vol min/aver 0.365 load imb.: force 17.7% pme mesh/force 1.035 Step Time 41166000 82332.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58539e+03 2.41765e+04 1.79449e+04 1.88084e+02 3.41733e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58998e+04 -2.40556e+03 -2.59102e+05 6.05144e+02 -1.44690e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53486e+04 -8.93419e+04 1.47863e+06 2.96257e+02 -5.58265e+01 Constr. rmsd 2.94159e-06 DD step 41166999 vol min/aver 0.353 load imb.: force 9.4% pme mesh/force 1.092 Step Time 41167000 82334.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40648e+03 2.43478e+04 1.79173e+04 1.41673e+02 3.45759e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57286e+04 -1.51586e+03 -2.59331e+05 6.11543e+02 -1.44236e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55353e+04 -8.87003e+04 1.47855e+06 2.97257e+02 -1.91972e+02 Constr. rmsd 3.07900e-06 DD step 41167999 vol min/aver 0.351 load imb.: force 12.7% pme mesh/force 1.053 Step Time 41168000 82336.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51647e+03 2.43996e+04 1.81519e+04 1.98271e+02 3.45250e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57867e+04 -2.59072e+03 -2.57822e+05 6.49590e+02 -1.43258e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61659e+04 -8.70917e+04 1.47872e+06 3.00632e+02 3.68104e+01 Constr. rmsd 3.12896e-06 DD step 41168999 vol min/aver 0.359 load imb.: force 13.2% pme mesh/force 1.076 Step Time 41169000 82338.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46447e+03 2.44073e+04 1.80403e+04 2.69399e+02 3.48871e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61917e+04 -2.31086e+03 -2.58783e+05 6.25049e+02 -1.43607e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53657e+04 -8.82415e+04 1.47864e+06 2.96349e+02 8.63460e+01 Constr. rmsd 3.00682e-06 DD step 41169999 vol min/aver 0.345 load imb.: force 9.4% pme mesh/force 1.082 Step Time 41170000 82340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49335e+03 2.42858e+04 1.78565e+04 2.16724e+02 3.36166e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58969e+04 -1.77055e+03 -2.59121e+05 6.01757e+02 -1.44178e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54030e+04 -8.87754e+04 1.47855e+06 2.96549e+02 2.10932e+02 Constr. rmsd 2.98712e-06 DD step 41170999 vol min/aver 0.292 load imb.: force 22.3% pme mesh/force 0.982 Step Time 41171000 82342.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39787e+03 2.44284e+04 1.80307e+04 1.63914e+02 3.43931e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60590e+04 -2.03723e+03 -2.59487e+05 6.19259e+02 -1.44386e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57788e+04 -8.86070e+04 1.47848e+06 2.98560e+02 -7.15883e+01 Constr. rmsd 2.98380e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41171999 vol min/aver 0.340! load imb.: force 17.6% pme mesh/force 1.024 Step Time 41172000 82344.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47948e+03 2.41530e+04 1.79114e+04 1.52206e+02 3.41857e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61619e+04 -2.04355e+03 -2.59486e+05 6.23069e+02 -1.44630e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59244e+04 -8.87051e+04 1.47860e+06 2.99339e+02 -4.32223e+01 Constr. rmsd 2.98154e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41172999 vol min/aver 0.355! load imb.: force 23.7% pme mesh/force 0.982 Step Time 41173000 82346.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52773e+03 2.39167e+04 1.78940e+04 1.95896e+02 3.44326e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60007e+04 -2.73042e+03 -2.58587e+05 6.01021e+02 -1.44738e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54649e+04 -8.92729e+04 1.47864e+06 2.96880e+02 -8.70475e+01 Constr. rmsd 3.03070e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41173999 vol min/aver 0.328! load imb.: force 22.9% pme mesh/force 1.017 Step Time 41174000 82348.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38520e+03 2.42919e+04 1.79583e+04 1.81092e+02 3.51384e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58375e+04 -2.72336e+03 -2.58616e+05 6.04551e+02 -1.44567e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49547e+04 -8.96122e+04 1.47888e+06 2.94149e+02 -3.61762e+02 Constr. rmsd 2.92555e-06 DD step 41174999 vol min/aver 0.272 load imb.: force 16.9% pme mesh/force 1.099 Step Time 41175000 82350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50198e+03 2.44967e+04 1.80338e+04 1.49503e+02 3.43477e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59427e+04 -1.96532e+03 -2.60214e+05 5.83334e+02 -1.45037e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57288e+04 -8.93079e+04 1.47899e+06 2.98292e+02 6.43207e+01 Constr. rmsd 2.98046e-06 DD step 41175999 vol min/aver 0.275 load imb.: force 11.0% pme mesh/force 1.090 Step Time 41176000 82352.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42988e+03 2.43364e+04 1.78876e+04 1.82545e+02 3.40272e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58185e+04 -2.46194e+03 -2.59412e+05 6.13869e+02 -1.45203e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46087e+04 -9.05941e+04 1.47905e+06 2.92297e+02 2.59610e+02 Constr. rmsd 2.91300e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41176999 vol min/aver 0.333! load imb.: force 22.4% pme mesh/force 0.975 Step Time 41177000 82354.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43398e+03 2.42260e+04 1.79858e+04 1.79126e+02 3.41482e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60056e+04 -2.11058e+03 -2.60216e+05 6.42993e+02 -1.45438e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45506e+04 -9.08875e+04 1.47912e+06 2.91986e+02 6.16558e+01 Constr. rmsd 2.89267e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41177999 vol min/aver 0.350! load imb.: force 22.6% pme mesh/force 1.011 Step Time 41178000 82356.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57722e+03 2.40101e+04 1.80460e+04 1.45525e+02 3.51807e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61585e+04 -2.41010e+03 -2.59979e+05 5.93174e+02 -1.45341e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47868e+04 -9.05539e+04 1.47915e+06 2.93250e+02 -7.14432e+01 Constr. rmsd 2.96678e-06 DD step 41178999 vol min/aver 0.343 load imb.: force 15.2% pme mesh/force 1.041 Step Time 41179000 82358.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66842e+03 2.44492e+04 1.80045e+04 2.14940e+02 3.40053e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59862e+04 -2.05681e+03 -2.60000e+05 6.09627e+02 -1.44723e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46353e+04 -9.00877e+04 1.47915e+06 2.92439e+02 -9.32559e+00 Constr. rmsd 2.92171e-06 DD step 41179999 vol min/aver 0.386 load imb.: force 21.5% pme mesh/force 1.017 Step Time 41180000 82360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45582e+03 2.42023e+04 1.81030e+04 1.85489e+02 3.36223e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57629e+04 -1.73501e+03 -2.59828e+05 6.33274e+02 -1.44858e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53403e+04 -8.95182e+04 1.47908e+06 2.96213e+02 1.16172e+01 Constr. rmsd 3.09669e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 41180999 vol min/aver 0.354! load imb.: force 10.5% pme mesh/force 1.101 Step Time 41181000 82362.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40187e+03 2.43012e+04 1.79774e+04 1.75315e+02 3.50156e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59337e+04 -2.38653e+03 -2.58974e+05 5.85198e+02 -1.44484e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58350e+04 -8.86489e+04 1.47917e+06 2.98861e+02 7.66254e+00 Constr. rmsd 2.98537e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41181999 vol min/aver 0.346! load imb.: force 15.0% pme mesh/force 1.112 Step Time 41182000 82364.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38427e+03 2.48173e+04 1.81745e+04 1.80043e+02 3.42798e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57360e+04 -1.81314e+03 -2.58987e+05 6.13259e+02 -1.43467e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51171e+04 -8.83500e+04 1.47918e+06 2.95018e+02 4.54867e+02 Constr. rmsd 3.00864e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41182999 vol min/aver 0.358! load imb.: force 9.6% pme mesh/force 1.105 Step Time 41183000 82366.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51545e+03 2.44329e+04 1.80215e+04 1.50991e+02 3.52818e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59036e+04 -3.09201e+03 -2.57876e+05 6.04998e+02 -1.43810e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55355e+04 -8.82744e+04 1.47933e+06 2.97258e+02 4.00851e+02 Constr. rmsd 3.06079e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41183999 vol min/aver 0.337! load imb.: force 7.3% pme mesh/force 1.125 Step Time 41184000 82368.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57329e+03 2.45876e+04 1.81412e+04 2.20968e+02 3.53142e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59931e+04 -2.68758e+03 -2.58846e+05 6.23345e+02 -1.43862e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56456e+04 -8.82166e+04 1.47934e+06 2.97847e+02 7.50416e+01 Constr. rmsd 3.04105e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41184999 vol min/aver 0.312! load imb.: force 32.0% pme mesh/force 0.987 Step Time 41185000 82370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57258e+03 2.43018e+04 1.79282e+04 1.75141e+02 3.50077e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59072e+04 -2.06609e+03 -2.58228e+05 6.31862e+02 -1.43276e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55624e+04 -8.77140e+04 1.47918e+06 2.97402e+02 -3.08590e+02 Constr. rmsd 3.05433e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41185999 vol min/aver 0.338! load imb.: force 18.3% pme mesh/force 1.025 Step Time 41186000 82372.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42388e+03 2.42618e+04 1.80252e+04 2.07405e+02 3.53312e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57832e+04 -2.35556e+03 -2.58860e+05 6.17219e+02 -1.44364e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47313e+04 -8.96327e+04 1.47927e+06 2.92953e+02 1.68202e+02 Constr. rmsd 2.90110e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41186999 vol min/aver 0.354! load imb.: force 18.0% pme mesh/force 1.028 Step Time 41187000 82374.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23302e+03 2.42785e+04 1.81536e+04 1.87187e+02 3.51290e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59180e+04 -2.40434e+03 -2.58668e+05 6.34144e+02 -1.44155e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49126e+04 -8.92428e+04 1.47931e+06 2.93924e+02 1.41946e+02 Constr. rmsd 3.10060e-06 DD step 41187999 vol min/aver 0.352 load imb.: force 14.0% pme mesh/force 1.084 Step Time 41188000 82376.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30486e+03 2.43575e+04 1.80189e+04 1.72042e+02 3.47847e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59059e+04 -2.94285e+03 -2.58587e+05 5.98517e+02 -1.44694e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57596e+04 -8.89344e+04 1.47920e+06 2.98457e+02 7.37248e+01 Constr. rmsd 3.24476e-06 DD step 41188999 vol min/aver 0.294 load imb.: force 19.5% pme mesh/force 1.025 Step Time 41189000 82378.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49913e+03 2.43473e+04 1.80367e+04 1.78522e+02 3.37582e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58405e+04 -2.28885e+03 -2.58766e+05 6.40832e+02 -1.44136e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53691e+04 -8.87672e+04 1.47919e+06 2.96367e+02 -1.94442e+02 Constr. rmsd 3.07409e-06 DD step 41189999 vol min/aver 0.333 load imb.: force 20.3% pme mesh/force 1.059 Step Time 41190000 82380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63418e+03 2.43385e+04 1.82467e+04 1.75168e+02 3.42088e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58683e+04 -2.13015e+03 -2.59581e+05 6.11834e+02 -1.44415e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44427e+04 -8.99728e+04 1.47939e+06 2.91409e+02 -2.12825e+02 Constr. rmsd 2.97851e-06 DD load balancing is limited by minimum cell size in dimension X DD step 41190999 vol min/aver 0.265! load imb.: force 27.5% pme mesh/force 0.970 Step Time 41191000 82382.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47769e+03 2.39857e+04 1.80175e+04 1.76375e+02 3.38028e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58715e+04 -2.45232e+03 -2.58851e+05 5.97043e+02 -1.44797e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54807e+04 -8.93165e+04 1.47945e+06 2.96964e+02 -3.21322e+02 Constr. rmsd 3.03470e-06 DD step 41191999 vol min/aver 0.357 load imb.: force 20.4% pme mesh/force 1.093 Step Time 41192000 82384.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66059e+03 2.44583e+04 1.79705e+04 1.70801e+02 3.35865e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59717e+04 -1.84490e+03 -2.59627e+05 5.92884e+02 -1.44288e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53800e+04 -8.89082e+04 1.47952e+06 2.96426e+02 -8.59276e+01 Constr. rmsd 2.91043e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41192999 vol min/aver 0.379! load imb.: force 14.3% pme mesh/force 1.051 Step Time 41193000 82386.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41445e+03 2.44190e+04 1.80027e+04 1.82335e+02 3.47438e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59503e+04 -1.95251e+03 -2.59068e+05 6.29423e+02 -1.43948e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53894e+04 -8.85584e+04 1.47966e+06 2.96476e+02 5.60728e+02 Constr. rmsd 2.91792e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 41193999 vol min/aver 0.348! load imb.: force 17.9% pme mesh/force 1.018 Step Time 41194000 82388.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46076e+03 2.40258e+04 1.79309e+04 2.36258e+02 3.38073e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61650e+04 -1.74194e+03 -2.60136e+05 6.09336e+02 -1.45070e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50102e+04 -9.00594e+04 1.47974e+06 2.94446e+02 -1.07263e+02 Constr. rmsd 2.96284e-06 DD step 41194999 vol min/aver 0.347 load imb.: force 16.9% pme mesh/force 1.091 Step Time 41195000 82390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50533e+03 2.43772e+04 1.78911e+04 1.50834e+02 3.36141e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61166e+04 -2.01191e+03 -2.59499e+05 5.98002e+02 -1.44510e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51739e+04 -8.93361e+04 1.47971e+06 2.95323e+02 -1.89508e+02 Constr. rmsd 2.98006e-06 DD step 41195999 vol min/aver 0.352 load imb.: force 9.9% pme mesh/force 1.093 Step Time 41196000 82392.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41712e+03 2.43744e+04 1.79701e+04 1.58663e+02 3.39823e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57048e+04 -2.64914e+03 -2.58680e+05 6.18153e+02 -1.44687e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52193e+04 -8.94679e+04 1.47971e+06 2.95566e+02 -2.06610e+02 Constr. rmsd 3.00162e-06 DD step 41196999 vol min/aver 0.336 load imb.: force 10.1% pme mesh/force 1.045 Step Time 41197000 82394.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60326e+03 2.40446e+04 1.79878e+04 1.73638e+02 3.50044e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58318e+04 -3.41533e+03 -2.57786e+05 5.78149e+02 -1.44481e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54817e+04 -8.89996e+04 1.47985e+06 2.96970e+02 -4.99306e+02 Constr. rmsd 3.08842e-06 DD step 41197999 vol min/aver 0.339 load imb.: force 10.5% pme mesh/force 1.083 Step Time 41198000 82396.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55125e+03 2.43023e+04 1.79094e+04 2.05984e+02 3.46688e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58581e+04 -2.33898e+03 -2.58781e+05 5.77948e+02 -1.44248e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56743e+04 -8.85734e+04 1.47990e+06 2.98001e+02 -1.48473e+01 Constr. rmsd 2.87873e-06 DD step 41198999 vol min/aver 0.333 load imb.: force 8.7% pme mesh/force 1.067 Step Time 41199000 82398.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50071e+03 2.44221e+04 1.83844e+04 2.03757e+02 3.52732e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59933e+04 -2.44433e+03 -2.58376e+05 6.14348e+02 -1.43175e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52935e+04 -8.78811e+04 1.47992e+06 2.95962e+02 3.56329e+02 Constr. rmsd 3.06395e-06 DD step 41199999 vol min/aver 0.322 load imb.: force 9.5% pme mesh/force 1.063 Step Time 41200000 82400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48358e+03 2.44660e+04 1.78935e+04 1.50919e+02 3.49573e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59894e+04 -2.06368e+03 -2.58769e+05 6.39926e+02 -1.43714e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53703e+04 -8.83435e+04 1.47979e+06 2.96374e+02 6.03581e+01 Constr. rmsd 2.88514e-06 DD step 41200999 vol min/aver 0.326 load imb.: force 9.6% pme mesh/force 1.115 Step Time 41201000 82402.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52968e+03 2.43943e+04 1.80936e+04 1.84571e+02 3.35011e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57467e+04 -2.39856e+03 -2.57967e+05 5.86678e+02 -1.43480e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55920e+04 -8.78877e+04 1.47977e+06 2.97560e+02 -6.82869e+02 Constr. rmsd 2.91739e-06 DD step 41201999 vol min/aver 0.311 load imb.: force 8.1% pme mesh/force 1.122 Step Time 41202000 82404.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41758e+03 2.43846e+04 1.79632e+04 2.17052e+02 3.48127e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55950e+04 -2.58708e+03 -2.58049e+05 6.39531e+02 -1.43938e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50084e+04 -8.89298e+04 1.47983e+06 2.94436e+02 2.12586e+02 Constr. rmsd 2.98208e-06 DD step 41202999 vol min/aver 0.327 load imb.: force 11.5% pme mesh/force 1.071 Step Time 41203000 82406.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47119e+03 2.39591e+04 1.79209e+04 1.47091e+02 3.44971e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56995e+04 -2.97374e+03 -2.58231e+05 6.16461e+02 -1.44941e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53576e+04 -8.95832e+04 1.47978e+06 2.96306e+02 -5.25348e+02 Constr. rmsd 3.08541e-06 DD step 41203999 vol min/aver 0.365 load imb.: force 12.8% pme mesh/force 1.086 Step Time 41204000 82408.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72360e+03 2.46410e+04 1.78731e+04 1.79247e+02 3.37059e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57500e+04 -2.06471e+03 -2.58911e+05 6.46834e+02 -1.43792e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50479e+04 -8.87438e+04 1.47974e+06 2.94648e+02 -1.27111e+02 Constr. rmsd 2.98713e-06 DD step 41204999 vol min/aver 0.326 load imb.: force 8.8% pme mesh/force 1.088 Step Time 41205000 82410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61439e+03 2.42905e+04 1.79759e+04 2.09323e+02 3.45971e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57400e+04 -2.05166e+03 -2.59277e+05 6.30485e+02 -1.44408e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57157e+04 -8.86926e+04 1.47998e+06 2.98223e+02 -8.25313e+01 Constr. rmsd 3.09361e-06 DD step 41205999 vol min/aver 0.333 load imb.: force 9.3% pme mesh/force 1.065 Step Time 41206000 82412.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42069e+03 2.43507e+04 1.78480e+04 1.83578e+02 3.48169e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58407e+04 -1.98755e+03 -2.59426e+05 6.16825e+02 -1.44672e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53596e+04 -8.93122e+04 1.48010e+06 2.96316e+02 4.62609e+02 Constr. rmsd 3.07371e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41206999 vol min/aver 0.334! load imb.: force 10.4% pme mesh/force 1.055 Step Time 41207000 82414.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36746e+03 2.40659e+04 1.80479e+04 1.83409e+02 3.45886e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57266e+04 -2.28148e+03 -2.58854e+05 6.35033e+02 -1.44651e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56931e+04 -8.89576e+04 1.48010e+06 2.98102e+02 3.58851e+02 Constr. rmsd 3.00801e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 41207999 vol min/aver 0.336! load imb.: force 8.9% pme mesh/force 1.077 Step Time 41208000 82416.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53998e+03 2.42604e+04 1.80923e+04 2.02456e+02 3.46509e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56375e+04 -2.80263e+03 -2.58050e+05 5.93054e+02 -1.44062e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54473e+04 -8.86145e+04 1.48012e+06 2.96786e+02 1.86658e+02 Constr. rmsd 3.03342e-06 DD step 41208999 vol min/aver 0.353 load imb.: force 9.6% pme mesh/force 1.073 Step Time 41209000 82418.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50401e+03 2.46041e+04 1.78794e+04 1.76300e+02 3.40444e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56585e+04 -2.15634e+03 -2.59057e+05 5.89175e+02 -1.44397e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46520e+04 -8.97450e+04 1.48014e+06 2.92529e+02 1.68429e+02 Constr. rmsd 2.90356e-06 DD step 41209999 vol min/aver 0.354 load imb.: force 13.2% pme mesh/force 1.061 Step Time 41210000 82420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35349e+03 2.44519e+04 1.80517e+04 2.14059e+02 3.30428e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54394e+04 -2.13070e+03 -2.59257e+05 6.23698e+02 -1.44949e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51225e+04 -8.98265e+04 1.48015e+06 2.95047e+02 1.10457e+02 Constr. rmsd 3.06646e-06 DD step 41210999 vol min/aver 0.326 load imb.: force 9.2% pme mesh/force 1.042 Step Time 41211000 82422.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46596e+03 2.44167e+04 1.79771e+04 1.74811e+02 3.46587e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56011e+04 -1.63637e+03 -2.59245e+05 5.72243e+02 -1.44207e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59948e+04 -8.82125e+04 1.48013e+06 2.99716e+02 3.27573e+02 Constr. rmsd 3.15077e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41211999 vol min/aver 0.316! load imb.: force 10.3% pme mesh/force 1.064 Step Time 41212000 82424.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51052e+03 2.39872e+04 1.80821e+04 1.55702e+02 3.48875e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57050e+04 -2.12751e+03 -2.59427e+05 5.85392e+02 -1.45040e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60732e+04 -8.89668e+04 1.48017e+06 3.00136e+02 -2.90965e+02 Constr. rmsd 3.05086e-06 DD step 41212999 vol min/aver 0.330 load imb.: force 11.4% pme mesh/force 1.056 Step Time 41213000 82426.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40046e+03 2.45812e+04 1.79645e+04 1.74897e+02 3.44177e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57515e+04 -2.86137e+03 -2.58247e+05 5.91706e+02 -1.44202e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53383e+04 -8.88638e+04 1.48022e+06 2.96202e+02 -3.44898e+01 Constr. rmsd 3.10563e-06 DD step 41213999 vol min/aver 0.357 load imb.: force 10.1% pme mesh/force 1.084 Step Time 41214000 82428.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44802e+03 2.41589e+04 1.80522e+04 1.88869e+02 3.38826e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54839e+04 -1.81997e+03 -2.58920e+05 6.58848e+02 -1.44361e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45587e+04 -8.98019e+04 1.48025e+06 2.92029e+02 2.32144e+02 Constr. rmsd 2.94164e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41214999 vol min/aver 0.328! load imb.: force 8.9% pme mesh/force 1.090 Step Time 41215000 82430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32900e+03 2.42711e+04 1.80500e+04 1.72274e+02 3.43231e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56691e+04 -2.32130e+03 -2.58686e+05 5.74727e+02 -1.44508e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49859e+04 -8.95225e+04 1.48029e+06 2.94316e+02 3.58540e+02 Constr. rmsd 2.95001e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41215999 vol min/aver 0.341! load imb.: force 10.9% pme mesh/force 1.085 Step Time 41216000 82432.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54329e+03 2.38949e+04 1.79463e+04 1.76998e+02 3.44112e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57684e+04 -2.09599e+03 -2.58945e+05 5.96821e+02 -1.44674e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52976e+04 -8.93760e+04 1.48034e+06 2.95985e+02 -3.70199e+02 Constr. rmsd 2.88227e-06 DD step 41216999 vol min/aver 0.366 load imb.: force 9.1% pme mesh/force 1.088 Step Time 41217000 82434.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67023e+03 2.42996e+04 1.80513e+04 1.66817e+02 3.45714e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59006e+04 -1.95068e+03 -2.59217e+05 6.35302e+02 -1.43986e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52687e+04 -8.87177e+04 1.48054e+06 2.95830e+02 -9.98708e+01 Constr. rmsd 2.97215e-06 DD step 41217999 vol min/aver 0.345 load imb.: force 11.2% pme mesh/force 1.082 Step Time 41218000 82436.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41160e+03 2.44850e+04 1.78531e+04 1.73602e+02 3.35606e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54316e+04 -2.55858e+03 -2.58377e+05 6.02966e+02 -1.44622e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52081e+04 -8.94135e+04 1.48048e+06 2.95505e+02 1.23795e+02 Constr. rmsd 3.01052e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41218999 vol min/aver 0.364! load imb.: force 10.0% pme mesh/force 1.063 Step Time 41219000 82438.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53019e+03 2.40957e+04 1.80331e+04 1.89495e+02 3.46106e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56654e+04 -2.39748e+03 -2.58291e+05 6.33385e+02 -1.44081e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55602e+04 -8.85203e+04 1.48059e+06 2.97390e+02 9.00611e+01 Constr. rmsd 2.89024e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41219999 vol min/aver 0.373! load imb.: force 7.7% pme mesh/force 1.070 Step Time 41220000 82440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45086e+03 2.45430e+04 1.79085e+04 1.58312e+02 3.36507e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57037e+04 -2.43488e+03 -2.58486e+05 6.50650e+02 -1.44141e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59135e+04 -8.82272e+04 1.48059e+06 2.99281e+02 1.06908e+02 Constr. rmsd 3.02059e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41220999 vol min/aver 0.328! load imb.: force 9.1% pme mesh/force 1.051 Step Time 41221000 82442.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62260e+03 2.43623e+04 1.79300e+04 1.51319e+02 3.34144e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55174e+04 -1.93078e+03 -2.59454e+05 6.25724e+02 -1.44834e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55934e+04 -8.92404e+04 1.48070e+06 2.97568e+02 -1.33848e+02 Constr. rmsd 2.99937e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 41221999 vol min/aver 0.338! load imb.: force 9.1% pme mesh/force 1.084 Step Time 41222000 82444.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59596e+03 2.43132e+04 1.80483e+04 1.92816e+02 3.40326e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57502e+04 -2.54505e+03 -2.58301e+05 5.81410e+02 -1.43961e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52117e+04 -8.87495e+04 1.48054e+06 2.95525e+02 -1.11384e+02 Constr. rmsd 3.06615e-06 DD step 41222999 vol min/aver 0.344 load imb.: force 14.7% pme mesh/force 1.059 Step Time 41223000 82446.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64899e+03 2.44280e+04 1.80003e+04 1.85386e+02 3.38727e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55257e+04 -2.21704e+03 -2.58556e+05 6.38377e+02 -1.43959e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51908e+04 -8.87680e+04 1.48059e+06 2.95413e+02 -1.38381e+02 Constr. rmsd 3.05449e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41223999 vol min/aver 0.308! load imb.: force 8.2% pme mesh/force 1.080 Step Time 41224000 82448.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59787e+03 2.40297e+04 1.78959e+04 1.89812e+02 3.46450e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56914e+04 -2.18628e+03 -2.58495e+05 6.35773e+02 -1.44176e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51262e+04 -8.90499e+04 1.48062e+06 2.95067e+02 4.37991e+01 Constr. rmsd 3.03245e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41224999 vol min/aver 0.341! load imb.: force 9.5% pme mesh/force 1.095 Step Time 41225000 82450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54972e+03 2.45193e+04 1.79409e+04 2.07453e+02 3.42360e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55920e+04 -2.36009e+03 -2.58245e+05 6.20897e+02 -1.43752e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51154e+04 -8.86363e+04 1.48058e+06 2.95009e+02 2.14686e+02 Constr. rmsd 3.02472e-06 DD step 41225999 vol min/aver 0.341 load imb.: force 11.2% pme mesh/force 1.111 Step Time 41226000 82452.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54136e+03 2.46243e+04 1.80347e+04 1.97636e+02 3.47206e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56311e+04 -2.61518e+03 -2.58294e+05 6.25239e+02 -1.43782e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54525e+04 -8.83300e+04 1.48075e+06 2.96814e+02 -2.82499e+01 Constr. rmsd 3.00626e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41226999 vol min/aver 0.332! load imb.: force 12.7% pme mesh/force 1.097 Step Time 41227000 82454.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48906e+03 2.42158e+04 1.81572e+04 1.93678e+02 3.57064e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56977e+04 -2.48512e+03 -2.58255e+05 5.88583e+02 -1.43827e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49542e+04 -8.88729e+04 1.48084e+06 2.94146e+02 1.35539e+02 Constr. rmsd 2.93129e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41227999 vol min/aver 0.352! load imb.: force 11.1% pme mesh/force 1.103 Step Time 41228000 82456.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57696e+03 2.47259e+04 1.81374e+04 1.76592e+02 3.48080e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55473e+04 -2.43541e+03 -2.57838e+05 6.20092e+02 -1.43009e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62004e+04 -8.68082e+04 1.48065e+06 3.00817e+02 -3.44570e+02 Constr. rmsd 3.01572e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41228999 vol min/aver 0.337! load imb.: force 8.4% pme mesh/force 1.078 Step Time 41229000 82458.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57015e+03 2.45045e+04 1.81204e+04 1.82333e+02 3.38862e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55258e+04 -2.81585e+03 -2.56963e+05 6.21102e+02 -1.42866e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60128e+04 -8.68529e+04 1.48067e+06 2.99813e+02 -1.55577e+02 Constr. rmsd 3.07856e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41229999 vol min/aver 0.359! load imb.: force 14.5% pme mesh/force 1.054 Step Time 41230000 82460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49373e+03 2.41488e+04 1.78452e+04 2.15362e+02 3.40626e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57768e+04 -3.02497e+03 -2.57824e+05 6.48622e+02 -1.44315e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53186e+04 -8.89961e+04 1.48077e+06 2.96097e+02 -6.04475e+02 Constr. rmsd 3.01533e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41230999 vol min/aver 0.335! load imb.: force 8.0% pme mesh/force 1.087 Step Time 41231000 82462.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36730e+03 2.47047e+04 1.80210e+04 1.57660e+02 3.43223e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59288e+04 -2.55058e+03 -2.58553e+05 5.94443e+02 -1.43898e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58153e+04 -8.80826e+04 1.48093e+06 2.98756e+02 2.78104e+02 Constr. rmsd 3.08167e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41231999 vol min/aver 0.308! load imb.: force 11.6% pme mesh/force 1.104 Step Time 41232000 82464.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70784e+03 2.44740e+04 1.81507e+04 1.97669e+02 3.46245e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58215e+04 -2.72865e+03 -2.58044e+05 6.48406e+02 -1.43310e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59088e+04 -8.74016e+04 1.48085e+06 2.99256e+02 -3.48346e+01 Constr. rmsd 2.95455e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41232999 vol min/aver 0.342! load imb.: force 12.1% pme mesh/force 1.055 Step Time 41233000 82466.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53244e+03 2.41392e+04 1.78924e+04 1.88538e+02 3.39724e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56236e+04 -2.65689e+03 -2.57862e+05 6.28420e+02 -1.44117e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59675e+04 -8.81494e+04 1.48092e+06 2.99570e+02 1.16655e+02 Constr. rmsd 2.99028e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41233999 vol min/aver 0.325! load imb.: force 10.4% pme mesh/force 1.047 Step Time 41234000 82468.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53643e+03 2.44082e+04 1.80102e+04 2.05778e+02 3.49105e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59180e+04 -2.19956e+03 -2.58479e+05 5.92248e+02 -1.43517e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54081e+04 -8.81090e+04 1.48093e+06 2.96576e+02 2.94515e+02 Constr. rmsd 3.02383e-06 DD step 41234999 vol min/aver 0.329 load imb.: force 11.6% pme mesh/force 1.100 Step Time 41235000 82470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63072e+03 2.41766e+04 1.80096e+04 1.97791e+02 3.55507e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58755e+04 -2.27364e+03 -2.58467e+05 6.35777e+02 -1.43660e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53721e+04 -8.82875e+04 1.48086e+06 2.96383e+02 -2.17409e+02 Constr. rmsd 3.03724e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41235999 vol min/aver 0.330! load imb.: force 10.7% pme mesh/force 1.114 Step Time 41236000 82472.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50140e+03 2.40229e+04 1.79871e+04 1.39202e+02 3.41758e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59135e+04 -2.22177e+03 -2.58663e+05 6.48998e+02 -1.44254e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46819e+04 -8.95723e+04 1.48097e+06 2.92689e+02 2.43542e+01 Constr. rmsd 3.01077e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41236999 vol min/aver 0.314! load imb.: force 15.1% pme mesh/force 1.116 Step Time 41237000 82474.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49351e+03 2.41948e+04 1.79436e+04 1.92621e+02 3.36191e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59364e+04 -2.01540e+03 -2.59368e+05 6.17942e+02 -1.44643e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54497e+04 -8.91929e+04 1.48096e+06 2.96799e+02 -7.21615e+02 Constr. rmsd 3.04074e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41237999 vol min/aver 0.286! load imb.: force 13.1% pme mesh/force 1.099 Step Time 41238000 82476.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38529e+03 2.43408e+04 1.78318e+04 1.88969e+02 3.44278e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57395e+04 -2.81776e+03 -2.58311e+05 6.12154e+02 -1.44587e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57786e+04 -8.88084e+04 1.48115e+06 2.98559e+02 2.65323e+02 Constr. rmsd 3.11260e-06 DD step 41238999 vol min/aver 0.318 load imb.: force 9.2% pme mesh/force 1.097 Step Time 41239000 82478.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56629e+03 2.42839e+04 1.78555e+04 1.67792e+02 3.58333e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59294e+04 -2.70324e+03 -2.58472e+05 6.20278e+02 -1.44169e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61584e+04 -8.80102e+04 1.48114e+06 3.00592e+02 1.89662e+02 Constr. rmsd 3.10710e-06 DD step 41239999 vol min/aver 0.289 load imb.: force 8.8% pme mesh/force 1.084 Step Time 41240000 82480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53558e+03 2.43557e+04 1.80489e+04 1.52905e+02 3.45404e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56130e+04 -2.05987e+03 -2.58852e+05 6.61162e+02 -1.44090e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53306e+04 -8.87597e+04 1.48110e+06 2.96161e+02 -9.96208e+01 Constr. rmsd 3.15194e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41240999 vol min/aver 0.302! load imb.: force 9.9% pme mesh/force 1.059 Step Time 41241000 82482.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49588e+03 2.41634e+04 1.78065e+04 1.57203e+02 3.51676e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57712e+04 -2.25547e+03 -2.58632e+05 6.78862e+02 -1.44298e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48467e+04 -8.94511e+04 1.48103e+06 2.93571e+02 -6.48441e+01 Constr. rmsd 2.93571e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41241999 vol min/aver 0.325! load imb.: force 11.8% pme mesh/force 1.105 Step Time 41242000 82484.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36105e+03 2.43569e+04 1.79201e+04 1.90224e+02 3.42958e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58345e+04 -2.30793e+03 -2.59513e+05 5.89056e+02 -1.45140e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57151e+04 -8.94246e+04 1.48128e+06 2.98219e+02 3.19968e+01 Constr. rmsd 2.94103e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41242999 vol min/aver 0.316! load imb.: force 12.5% pme mesh/force 1.038 Step Time 41243000 82486.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53289e+03 2.44561e+04 1.78796e+04 2.18358e+02 3.44170e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57287e+04 -2.40580e+03 -2.58049e+05 5.97185e+02 -1.43600e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46551e+04 -8.89451e+04 1.48124e+06 2.92545e+02 2.16038e+02 Constr. rmsd 3.03333e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41243999 vol min/aver 0.323! load imb.: force 9.6% pme mesh/force 1.068 Step Time 41244000 82488.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68838e+03 2.42329e+04 1.78436e+04 2.08311e+02 3.38060e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56755e+04 -2.59254e+03 -2.57992e+05 6.45719e+02 -1.43909e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49737e+04 -8.89358e+04 1.48120e+06 2.94251e+02 -3.84546e+01 Constr. rmsd 2.96134e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41244999 vol min/aver 0.336! load imb.: force 11.6% pme mesh/force 1.097 Step Time 41245000 82490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65827e+03 2.44001e+04 1.79659e+04 1.47399e+02 3.33273e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59286e+04 -1.88738e+03 -2.59573e+05 6.05692e+02 -1.44422e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48554e+04 -8.95667e+04 1.48148e+06 2.93618e+02 -1.18906e+02 Constr. rmsd 2.98419e-06 DD step 41245999 vol min/aver 0.284 load imb.: force 11.8% pme mesh/force 1.052 Step Time 41246000 82492.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49424e+03 2.43247e+04 1.78585e+04 1.78023e+02 3.36541e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59260e+04 -2.23467e+03 -2.59044e+05 6.32652e+02 -1.44499e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54263e+04 -8.90731e+04 1.48142e+06 2.96673e+02 1.40914e+02 Constr. rmsd 3.08643e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41246999 vol min/aver 0.317! load imb.: force 10.1% pme mesh/force 1.105 Step Time 41247000 82494.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41528e+03 2.46216e+04 1.78950e+04 2.09075e+02 3.51341e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58475e+04 -2.55300e+03 -2.58279e+05 6.42326e+02 -1.43688e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52165e+04 -8.84716e+04 1.48157e+06 2.95551e+02 2.95100e+02 Constr. rmsd 3.01472e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41247999 vol min/aver 0.303! load imb.: force 13.8% pme mesh/force 1.080 Step Time 41248000 82496.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56582e+03 2.41209e+04 1.79447e+04 1.59469e+02 3.46660e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55614e+04 -2.19652e+03 -2.58426e+05 6.40001e+02 -1.44163e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49050e+04 -8.92582e+04 1.48145e+06 2.93883e+02 1.30550e+02 Constr. rmsd 2.99159e-06 DD step 41248999 vol min/aver 0.323 load imb.: force 10.0% pme mesh/force 1.099 Step Time 41249000 82498.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49830e+03 2.40219e+04 1.77906e+04 1.91689e+02 3.42929e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57752e+04 -1.49046e+03 -2.59575e+05 6.51562e+02 -1.44707e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54097e+04 -8.92973e+04 1.48143e+06 2.96584e+02 4.85363e+02 Constr. rmsd 2.99577e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41249999 vol min/aver 0.316! load imb.: force 9.1% pme mesh/force 1.101 Step Time 41250000 82500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47423e+03 2.43275e+04 1.77868e+04 1.61874e+02 3.40421e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57648e+04 -2.98122e+03 -2.57464e+05 5.72598e+02 -1.43953e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53120e+04 -8.86410e+04 1.48165e+06 2.96061e+02 -8.95624e+01 Constr. rmsd 3.03898e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41250999 vol min/aver 0.305! load imb.: force 11.4% pme mesh/force 1.075 Step Time 41251000 82502.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54319e+03 2.41772e+04 1.80398e+04 1.43890e+02 3.44328e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55876e+04 -2.22079e+03 -2.58828e+05 6.27807e+02 -1.44486e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57371e+04 -8.87489e+04 1.48156e+06 2.98337e+02 1.63888e+02 Constr. rmsd 3.11345e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41251999 vol min/aver 0.315! load imb.: force 8.4% pme mesh/force 1.083 Step Time 41252000 82504.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36803e+03 2.39814e+04 1.79387e+04 1.95434e+02 3.40501e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57583e+04 -1.80719e+03 -2.58855e+05 6.39412e+02 -1.44375e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55232e+04 -8.88523e+04 1.48153e+06 2.97192e+02 1.45258e+02 Constr. rmsd 3.04713e-06 DD step 41252999 vol min/aver 0.312 load imb.: force 11.5% pme mesh/force 1.054 Step Time 41253000 82506.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45054e+03 2.43574e+04 1.77734e+04 1.87434e+02 3.42189e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58083e+04 -2.20255e+03 -2.58868e+05 6.18512e+02 -1.44453e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55946e+04 -8.88589e+04 1.48168e+06 2.97574e+02 -3.01684e+02 Constr. rmsd 2.98876e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41253999 vol min/aver 0.313! load imb.: force 13.7% pme mesh/force 1.066 Step Time 41254000 82508.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52935e+03 2.42666e+04 1.79270e+04 1.59304e+02 3.41812e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60778e+04 -2.23031e+03 -2.58859e+05 6.01336e+02 -1.44110e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57570e+04 -8.83528e+04 1.48168e+06 2.98443e+02 1.95974e+01 Constr. rmsd 3.00664e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41254999 vol min/aver 0.331! load imb.: force 11.1% pme mesh/force 1.072 Step Time 41255000 82510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46604e+03 2.44297e+04 1.79778e+04 2.25324e+02 3.50779e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56644e+04 -2.19563e+03 -2.58534e+05 6.59319e+02 -1.43799e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57364e+04 -8.80630e+04 1.48178e+06 2.98333e+02 4.09064e+02 Constr. rmsd 2.99835e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41255999 vol min/aver 0.323! load imb.: force 15.6% pme mesh/force 1.092 Step Time 41256000 82512.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39988e+03 2.42771e+04 1.80248e+04 1.84440e+02 3.41114e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59492e+04 -1.94615e+03 -2.58604e+05 6.56504e+02 -1.43647e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54200e+04 -8.82272e+04 1.48156e+06 2.96640e+02 -2.17667e-02 Constr. rmsd 3.07503e-06 DD step 41256999 vol min/aver 0.335 load imb.: force 10.0% pme mesh/force 1.080 Step Time 41257000 82514.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43325e+03 2.44428e+04 1.78732e+04 1.91954e+02 3.38221e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58935e+04 -2.26661e+03 -2.58534e+05 6.28031e+02 -1.43956e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48651e+04 -8.90906e+04 1.48177e+06 2.93669e+02 -3.73130e+02 Constr. rmsd 2.99597e-06 DD step 41257999 vol min/aver 0.318 load imb.: force 11.5% pme mesh/force 1.075 Step Time 41258000 82516.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51496e+03 2.40849e+04 1.77667e+04 1.67677e+02 3.35415e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61334e+04 -2.27568e+03 -2.58660e+05 6.82351e+02 -1.44232e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55136e+04 -8.87182e+04 1.48169e+06 2.97141e+02 -1.42223e+02 Constr. rmsd 3.10116e-06 DD step 41258999 vol min/aver 0.319 load imb.: force 14.2% pme mesh/force 1.087 Step Time 41259000 82518.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49717e+03 2.43049e+04 1.79466e+04 1.81557e+02 3.41621e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60688e+04 -2.04406e+03 -2.58979e+05 6.26078e+02 -1.43982e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52604e+04 -8.87215e+04 1.48174e+06 2.95785e+02 2.69467e+02 Constr. rmsd 3.06212e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41259999 vol min/aver 0.311! load imb.: force 12.1% pme mesh/force 1.075 Step Time 41260000 82520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32559e+03 2.39021e+04 1.80191e+04 1.65183e+02 3.45201e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58099e+04 -2.20087e+03 -2.58746e+05 6.36919e+02 -1.44636e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55703e+04 -8.90662e+04 1.48196e+06 2.97444e+02 8.21036e+01 Constr. rmsd 3.21731e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41260999 vol min/aver 0.326! load imb.: force 10.5% pme mesh/force 1.106 Step Time 41261000 82522.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33068e+03 2.42771e+04 1.78498e+04 1.81607e+02 3.43193e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58574e+04 -2.12500e+03 -2.58761e+05 5.99258e+02 -1.44358e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56993e+04 -8.86590e+04 1.48200e+06 2.98135e+02 -6.52969e+01 Constr. rmsd 3.02290e-06 DD step 41261999 vol min/aver 0.313 load imb.: force 9.2% pme mesh/force 1.080 Step Time 41262000 82524.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47638e+03 2.43568e+04 1.77403e+04 1.75651e+02 3.33233e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57926e+04 -1.78754e+03 -2.58631e+05 6.39835e+02 -1.43905e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49262e+04 -8.89788e+04 1.48190e+06 2.93997e+02 -4.96960e+02 Constr. rmsd 2.98861e-06 DD step 41262999 vol min/aver 0.310 load imb.: force 10.1% pme mesh/force 1.112 Step Time 41263000 82526.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64443e+03 2.43097e+04 1.78689e+04 1.75058e+02 3.42195e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61898e+04 -1.39173e+03 -2.59473e+05 6.25748e+02 -1.43629e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52991e+04 -8.83300e+04 1.48206e+06 2.95993e+02 5.49114e+02 Constr. rmsd 3.03539e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41263999 vol min/aver 0.296! load imb.: force 9.4% pme mesh/force 1.116 Step Time 41264000 82528.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45798e+03 2.45996e+04 1.78185e+04 2.15033e+02 3.37301e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57693e+04 -2.05851e+03 -2.59191e+05 5.93361e+02 -1.44423e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58953e+04 -8.85276e+04 1.48204e+06 2.99184e+02 -4.19929e+02 Constr. rmsd 2.93052e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41264999 vol min/aver 0.329! load imb.: force 9.3% pme mesh/force 1.098 Step Time 41265000 82530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63590e+03 2.40773e+04 1.79523e+04 2.11931e+02 3.49639e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56690e+04 -1.54727e+03 -2.59711e+05 6.66162e+02 -1.44549e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48349e+04 -8.97144e+04 1.48209e+06 2.93508e+02 2.05630e+02 Constr. rmsd 2.97148e-06 DD step 41265999 vol min/aver 0.346 load imb.: force 10.7% pme mesh/force 1.134 Step Time 41266000 82532.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32439e+03 2.40402e+04 1.79328e+04 2.32764e+02 3.42361e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59744e+04 -2.41966e+03 -2.58486e+05 6.62769e+02 -1.44315e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57786e+04 -8.85362e+04 1.48209e+06 2.98559e+02 1.23537e+02 Constr. rmsd 3.02542e-06 DD step 41266999 vol min/aver 0.330 load imb.: force 12.5% pme mesh/force 1.098 Step Time 41267000 82534.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53491e+03 2.42320e+04 1.79301e+04 1.70070e+02 3.53571e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59411e+04 -2.84067e+03 -2.58000e+05 6.51078e+02 -1.43846e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59829e+04 -8.78633e+04 1.48211e+06 2.99652e+02 -6.19309e+01 Constr. rmsd 3.00488e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41267999 vol min/aver 0.327! load imb.: force 13.0% pme mesh/force 1.102 Step Time 41268000 82536.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48791e+03 2.39486e+04 1.77386e+04 2.14703e+02 3.47917e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60600e+04 -1.92732e+03 -2.58149e+05 6.09039e+02 -1.43538e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50697e+04 -8.84682e+04 1.48211e+06 2.94765e+02 7.44474e+01 Constr. rmsd 2.98716e-06 DD step 41268999 vol min/aver 0.308 load imb.: force 9.7% pme mesh/force 1.116 Step Time 41269000 82538.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.84226e+03 2.41066e+04 1.76952e+04 1.65587e+02 3.42075e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60268e+04 -1.67256e+03 -2.59657e+05 6.28473e+02 -1.44444e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49207e+04 -8.95234e+04 1.48225e+06 2.93967e+02 -4.60189e+02 Constr. rmsd 2.96503e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41269999 vol min/aver 0.323! load imb.: force 11.0% pme mesh/force 1.096 Step Time 41270000 82540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65531e+03 2.39396e+04 1.78802e+04 1.80953e+02 3.29531e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57593e+04 -2.31694e+03 -2.58742e+05 6.12446e+02 -1.44735e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51878e+04 -8.95474e+04 1.48233e+06 2.95397e+02 -3.67024e+02 Constr. rmsd 3.07368e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41270999 vol min/aver 0.313! load imb.: force 8.8% pme mesh/force 1.115 Step Time 41271000 82542.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57840e+03 2.45141e+04 1.80802e+04 1.80045e+02 3.48174e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60471e+04 -1.93096e+03 -2.58753e+05 5.95615e+02 -1.43207e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56177e+04 -8.75892e+04 1.48241e+06 2.97698e+02 -1.63802e+02 Constr. rmsd 3.10208e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41271999 vol min/aver 0.306! load imb.: force 12.8% pme mesh/force 1.092 Step Time 41272000 82544.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49012e+03 2.42030e+04 1.78995e+04 1.69619e+02 3.42005e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60114e+04 -2.34989e+03 -2.58883e+05 6.64836e+02 -1.44374e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47744e+04 -8.95996e+04 1.48239e+06 2.93184e+02 -1.52554e+02 Constr. rmsd 2.93305e-06 DD step 41272999 vol min/aver 0.320 load imb.: force 10.0% pme mesh/force 1.099 Step Time 41273000 82546.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42701e+03 2.39534e+04 1.78644e+04 1.93053e+02 3.46666e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61223e+04 -2.18517e+03 -2.59675e+05 6.24692e+02 -1.45208e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50555e+04 -9.01530e+04 1.48252e+06 2.94689e+02 1.88805e+02 Constr. rmsd 3.00892e-06 DD step 41273999 vol min/aver 0.336 load imb.: force 10.2% pme mesh/force 1.114 Step Time 41274000 82548.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43370e+03 2.45669e+04 1.79921e+04 1.89173e+02 3.32272e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56670e+04 -2.74171e+03 -2.58299e+05 6.30439e+02 -1.44239e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52912e+04 -8.89475e+04 1.48249e+06 2.95950e+02 -4.20871e+02 Constr. rmsd 2.94257e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41274999 vol min/aver 0.326! load imb.: force 8.5% pme mesh/force 1.098 Step Time 41275000 82550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54458e+03 2.42743e+04 1.78771e+04 2.07631e+02 3.41840e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57881e+04 -2.31608e+03 -2.58658e+05 6.20340e+02 -1.44243e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51100e+04 -8.91332e+04 1.48256e+06 2.94980e+02 -2.82763e+02 Constr. rmsd 2.99993e-06 DD step 41275999 vol min/aver 0.344 load imb.: force 9.4% pme mesh/force 1.123 Step Time 41276000 82552.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31582e+03 2.44129e+04 1.78697e+04 2.04450e+02 3.43218e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59095e+04 -2.27461e+03 -2.58491e+05 6.28466e+02 -1.43993e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56311e+04 -8.83616e+04 1.48250e+06 2.97769e+02 3.85777e+02 Constr. rmsd 3.01577e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41276999 vol min/aver 0.316! load imb.: force 8.6% pme mesh/force 1.119 Step Time 41277000 82554.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55612e+03 2.43496e+04 1.80466e+04 1.94025e+02 3.42362e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58368e+04 -2.72164e+03 -2.58128e+05 6.05768e+02 -1.43837e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60564e+04 -8.77803e+04 1.48252e+06 3.00046e+02 8.46884e+01 Constr. rmsd 3.02962e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41277999 vol min/aver 0.318! load imb.: force 12.8% pme mesh/force 1.124 Step Time 41278000 82556.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.74472e+03 2.43123e+04 1.77931e+04 1.71627e+02 3.32827e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58991e+04 -2.07917e+03 -2.58965e+05 6.00795e+02 -1.44194e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51566e+04 -8.90377e+04 1.48249e+06 2.95230e+02 2.68847e+01 Constr. rmsd 3.03640e-06 DD step 41278999 vol min/aver 0.331 load imb.: force 12.1% pme mesh/force 1.107 Step Time 41279000 82558.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56004e+03 2.44433e+04 1.79560e+04 1.55016e+02 3.36757e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59935e+04 -2.30195e+03 -2.58388e+05 5.99005e+02 -1.43616e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51017e+04 -8.85140e+04 1.48269e+06 2.94936e+02 -2.05641e+02 Constr. rmsd 3.00484e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41279999 vol min/aver 0.327! load imb.: force 9.6% pme mesh/force 1.127 Step Time 41280000 82560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57945e+03 2.48212e+04 1.80805e+04 1.63527e+02 3.50167e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55216e+04 -2.20416e+03 -2.58250e+05 5.85130e+02 -1.43201e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61841e+04 -8.70168e+04 1.48276e+06 3.00730e+02 1.52274e+02 Constr. rmsd 2.94495e-06 DD step 41280999 vol min/aver 0.340 load imb.: force 10.5% pme mesh/force 1.079 Step Time 41281000 82562.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68289e+03 2.40829e+04 1.78257e+04 1.78886e+02 3.46889e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58124e+04 -2.52485e+03 -2.58675e+05 6.09321e+02 -1.44539e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48498e+04 -8.96895e+04 1.48280e+06 2.93588e+02 -2.40290e+02 Constr. rmsd 2.85045e-06 DD step 41281999 vol min/aver 0.322 load imb.: force 10.1% pme mesh/force 1.082 Step Time 41282000 82564.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43877e+03 2.44663e+04 1.77797e+04 2.09278e+02 3.38981e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56244e+04 -2.25965e+03 -2.59304e+05 5.86333e+02 -1.45069e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51156e+04 -8.99531e+04 1.48272e+06 2.95010e+02 6.64068e+01 Constr. rmsd 3.04140e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 41282999 vol min/aver 0.337! load imb.: force 11.6% pme mesh/force 1.095 Step Time 41283000 82566.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34309e+03 2.48906e+04 1.78745e+04 2.03303e+02 3.38645e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55713e+04 -2.75658e+03 -2.58411e+05 6.51646e+02 -1.44247e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50348e+04 -8.92118e+04 1.48282e+06 2.94578e+02 -3.22632e+02 Constr. rmsd 2.98763e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41283999 vol min/aver 0.339! load imb.: force 12.4% pme mesh/force 1.048 Step Time 41284000 82568.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52233e+03 2.46533e+04 1.78715e+04 1.64654e+02 3.20791e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55443e+04 -1.67237e+03 -2.59533e+05 6.19317e+02 -1.44622e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55322e+04 -8.90898e+04 1.48290e+06 2.97240e+02 -4.96206e+01 Constr. rmsd 3.13003e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41284999 vol min/aver 0.344! load imb.: force 12.8% pme mesh/force 1.086 Step Time 41285000 82570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36969e+03 2.46449e+04 1.78727e+04 1.86239e+02 3.31637e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56616e+04 -2.18611e+03 -2.58962e+05 6.37108e+02 -1.44460e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49131e+04 -8.95468e+04 1.48276e+06 2.93926e+02 -4.04148e+02 Constr. rmsd 2.92336e-06 DD step 41285999 vol min/aver 0.351 load imb.: force 10.7% pme mesh/force 1.077 Step Time 41286000 82572.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43562e+03 2.42414e+04 1.77614e+04 1.56231e+02 3.37193e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58243e+04 -2.05685e+03 -2.59463e+05 6.07143e+02 -1.45122e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55658e+04 -8.95558e+04 1.48284e+06 2.97420e+02 1.74489e+02 Constr. rmsd 3.03604e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 41286999 vol min/aver 0.343! load imb.: force 14.2% pme mesh/force 1.076 Step Time 41287000 82574.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44216e+03 2.41447e+04 1.77851e+04 2.27001e+02 3.36832e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56860e+04 -2.72538e+03 -2.58259e+05 6.18899e+02 -1.44712e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53864e+04 -8.93260e+04 1.48292e+06 2.96460e+02 -1.07445e+02 Constr. rmsd 3.02011e-06 DD step 41287999 vol min/aver 0.342 load imb.: force 10.4% pme mesh/force 1.064 Step Time 41288000 82576.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42257e+03 2.41673e+04 1.79000e+04 1.77049e+02 3.49466e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56774e+04 -2.37746e+03 -2.58424e+05 6.07889e+02 -1.44355e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53508e+04 -8.90043e+04 1.48288e+06 2.96269e+02 -1.49531e+02 Constr. rmsd 3.08049e-06 DD step 41288999 vol min/aver 0.361 load imb.: force 11.4% pme mesh/force 1.089 Step Time 41289000 82578.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56448e+03 2.43091e+04 1.80009e+04 1.70534e+02 3.51479e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55900e+04 -2.66623e+03 -2.58491e+05 5.82769e+02 -1.44424e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52497e+04 -8.91746e+04 1.48299e+06 2.95728e+02 -3.86986e+02 Constr. rmsd 2.99926e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41289999 vol min/aver 0.359! load imb.: force 9.4% pme mesh/force 1.069 Step Time 41290000 82580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34334e+03 2.41719e+04 1.81283e+04 1.89134e+02 3.51833e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57084e+04 -2.32419e+03 -2.58847e+05 6.37893e+02 -1.44474e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52511e+04 -8.92230e+04 1.48319e+06 2.95736e+02 4.08642e+02 Constr. rmsd 3.01080e-06 DD step 41290999 vol min/aver 0.337 load imb.: force 10.8% pme mesh/force 1.056 Step Time 41291000 82582.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61395e+03 2.41279e+04 1.80218e+04 2.04931e+02 3.46141e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59579e+04 -2.65629e+03 -2.58400e+05 6.14317e+02 -1.44054e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59800e+04 -8.80737e+04 1.48321e+06 2.99637e+02 -2.16688e+02 Constr. rmsd 2.99501e-06 DD step 41291999 vol min/aver 0.322 load imb.: force 10.7% pme mesh/force 1.081 Step Time 41292000 82584.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42892e+03 2.44653e+04 1.80458e+04 1.91649e+02 3.37745e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56804e+04 -1.92343e+03 -2.58604e+05 5.87502e+02 -1.43750e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52286e+04 -8.85217e+04 1.48314e+06 2.95615e+02 1.39665e+02 Constr. rmsd 3.05849e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41292999 vol min/aver 0.343! load imb.: force 13.3% pme mesh/force 1.074 Step Time 41293000 82586.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64616e+03 2.39059e+04 1.82229e+04 1.62213e+02 3.54950e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56618e+04 -2.47649e+03 -2.57490e+05 5.67320e+02 -1.43251e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51238e+04 -8.81270e+04 1.48311e+06 2.95054e+02 -3.06758e+02 Constr. rmsd 2.94596e-06 DD step 41293999 vol min/aver 0.310 load imb.: force 12.8% pme mesh/force 1.065 Step Time 41294000 82588.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54845e+03 2.42861e+04 1.79948e+04 1.93267e+02 3.46031e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59180e+04 -2.62984e+03 -2.58022e+05 6.31297e+02 -1.43619e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57539e+04 -8.78654e+04 1.48322e+06 2.98427e+02 3.02792e+01 Constr. rmsd 2.95657e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41294999 vol min/aver 0.313! load imb.: force 10.4% pme mesh/force 1.043 Step Time 41295000 82590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46511e+03 2.46067e+04 1.79561e+04 2.13000e+02 3.51567e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57950e+04 -2.39924e+03 -2.58284e+05 5.93585e+02 -1.43538e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55806e+04 -8.79576e+04 1.48320e+06 2.97499e+02 1.72715e+02 Constr. rmsd 2.95338e-06 DD step 41295999 vol min/aver 0.318 load imb.: force 12.9% pme mesh/force 1.063 Step Time 41296000 82592.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53759e+03 2.46782e+04 1.80238e+04 1.75826e+02 3.38797e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57542e+04 -2.93662e+03 -2.57760e+05 5.75270e+02 -1.43564e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55627e+04 -8.80015e+04 1.48327e+06 2.97403e+02 -1.44221e+02 Constr. rmsd 3.03286e-06 DD step 41296999 vol min/aver 0.327 load imb.: force 11.6% pme mesh/force 1.077 Step Time 41297000 82594.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58849e+03 2.42172e+04 1.81309e+04 1.69447e+02 3.50308e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59119e+04 -2.12623e+03 -2.58716e+05 5.96943e+02 -1.43724e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56276e+04 -8.80961e+04 1.48316e+06 2.97751e+02 2.77716e+02 Constr. rmsd 3.03272e-06 DD step 41297999 vol min/aver 0.311 load imb.: force 11.9% pme mesh/force 1.086 Step Time 41298000 82596.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49316e+03 2.43865e+04 1.79380e+04 1.85334e+02 3.46073e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58143e+04 -2.07537e+03 -2.59038e+05 5.95903e+02 -1.44240e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46248e+04 -8.96147e+04 1.48332e+06 2.92383e+02 2.96288e+01 Constr. rmsd 2.91530e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41298999 vol min/aver 0.298! load imb.: force 10.5% pme mesh/force 1.079 Step Time 41299000 82598.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42306e+03 2.41689e+04 1.80529e+04 1.68892e+02 3.37367e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60027e+04 -2.42119e+03 -2.58762e+05 6.42266e+02 -1.44351e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52519e+04 -8.90988e+04 1.48329e+06 2.95740e+02 -5.69565e+01 Constr. rmsd 2.99416e-06 DD step 41299999 vol min/aver 0.297 load imb.: force 9.4% pme mesh/force 1.053 Step Time 41300000 82600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47574e+03 2.42409e+04 1.80332e+04 1.69399e+02 3.42533e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59785e+04 -2.35799e+03 -2.58428e+05 6.12114e+02 -1.43851e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47031e+04 -8.91481e+04 1.48341e+06 2.92802e+02 -1.12978e+02 Constr. rmsd 2.93753e-06 DD step 41300999 vol min/aver 0.320 load imb.: force 9.1% pme mesh/force 1.089 Step Time 41301000 82602.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58810e+03 2.42524e+04 1.79448e+04 1.99034e+02 3.49275e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59290e+04 -2.36999e+03 -2.58640e+05 6.50823e+02 -1.43954e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59790e+04 -8.79745e+04 1.48353e+06 2.99632e+02 4.01374e+02 Constr. rmsd 2.98239e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41301999 vol min/aver 0.305! load imb.: force 9.3% pme mesh/force 1.081 Step Time 41302000 82604.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49244e+03 2.40026e+04 1.80845e+04 2.07709e+02 3.46408e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57251e+04 -2.89886e+03 -2.58029e+05 6.19571e+02 -1.44332e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56230e+04 -8.87086e+04 1.48361e+06 2.97726e+02 -2.62759e+02 Constr. rmsd 3.06499e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41302999 vol min/aver 0.313! load imb.: force 10.1% pme mesh/force 1.089 Step Time 41303000 82606.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55235e+03 2.38559e+04 1.79998e+04 1.68184e+02 3.43757e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59106e+04 -2.24102e+03 -2.58641e+05 5.85921e+02 -1.44372e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51830e+04 -8.91888e+04 1.48367e+06 2.95371e+02 2.74820e+02 Constr. rmsd 2.97461e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41303999 vol min/aver 0.319! load imb.: force 14.6% pme mesh/force 1.049 Step Time 41304000 82608.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57726e+03 2.41917e+04 1.82385e+04 1.73367e+02 3.52407e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58333e+04 -2.35824e+03 -2.58652e+05 6.12561e+02 -1.43860e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52986e+04 -8.85609e+04 1.48357e+06 2.95990e+02 5.26519e+00 Constr. rmsd 2.95180e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41304999 vol min/aver 0.305! load imb.: force 10.5% pme mesh/force 1.043 Step Time 41305000 82610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63302e+03 2.39820e+04 1.79466e+04 2.01583e+02 3.39541e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57763e+04 -2.00574e+03 -2.59059e+05 6.16450e+02 -1.44513e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56237e+04 -8.88892e+04 1.48366e+06 2.97730e+02 1.25834e+02 Constr. rmsd 3.11311e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41305999 vol min/aver 0.303! load imb.: force 10.8% pme mesh/force 1.073 Step Time 41306000 82612.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42700e+03 2.43996e+04 1.79759e+04 1.70775e+02 3.46086e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59707e+04 -1.81707e+03 -2.58899e+05 6.26829e+02 -1.43684e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52434e+04 -8.84406e+04 1.48375e+06 2.95694e+02 5.16599e+02 Constr. rmsd 3.04806e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41306999 vol min/aver 0.313! load imb.: force 13.4% pme mesh/force 1.053 Step Time 41307000 82614.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40028e+03 2.51073e+04 1.78839e+04 1.96248e+02 3.33813e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55949e+04 -2.62030e+03 -2.57893e+05 6.56473e+02 -1.43336e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52388e+04 -8.80973e+04 1.48396e+06 2.95670e+02 3.95378e+02 Constr. rmsd 3.09277e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 41307999 vol min/aver 0.319! load imb.: force 8.7% pme mesh/force 1.064 Step Time 41308000 82616.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47858e+03 2.45612e+04 1.79250e+04 1.81171e+02 3.47176e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58948e+04 -2.49743e+03 -2.58346e+05 6.21769e+02 -1.43709e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58699e+04 -8.78388e+04 1.48385e+06 2.99048e+02 5.91762e+01 Constr. rmsd 3.12692e-06 DD step 41308999 vol min/aver 0.316 load imb.: force 17.1% pme mesh/force 1.021 Step Time 41309000 82618.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43992e+03 2.42733e+04 1.78276e+04 1.61379e+02 3.45923e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58684e+04 -2.46125e+03 -2.58627e+05 6.08543e+02 -1.44450e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63622e+04 -8.80881e+04 1.48380e+06 3.01683e+02 4.61255e+02 Constr. rmsd 3.20993e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41309999 vol min/aver 0.333! load imb.: force 10.3% pme mesh/force 1.073 Step Time 41310000 82620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68556e+03 2.42055e+04 1.80026e+04 2.11532e+02 3.53295e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59890e+04 -2.64168e+03 -2.57670e+05 6.25952e+02 -1.43059e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60765e+04 -8.69820e+04 1.48371e+06 3.00154e+02 -3.09300e+01 Constr. rmsd 3.09609e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41310999 vol min/aver 0.316! load imb.: force 7.9% pme mesh/force 1.098 Step Time 41311000 82622.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62933e+03 2.45641e+04 1.77908e+04 2.23640e+02 3.33852e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57856e+04 -2.78757e+03 -2.57670e+05 6.35687e+02 -1.43490e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52046e+04 -8.82855e+04 1.48373e+06 2.95487e+02 -6.84013e+02 Constr. rmsd 3.09716e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41311999 vol min/aver 0.294! load imb.: force 12.2% pme mesh/force 1.081 Step Time 41312000 82624.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40738e+03 2.41757e+04 1.78953e+04 1.94297e+02 3.36689e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60645e+04 -2.11472e+03 -2.58339e+05 5.64333e+02 -1.43785e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58168e+04 -8.79686e+04 1.48376e+06 2.98763e+02 -1.49634e+02 Constr. rmsd 3.06888e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41312999 vol min/aver 0.326! load imb.: force 10.1% pme mesh/force 1.083 Step Time 41313000 82626.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42900e+03 2.42563e+04 1.78626e+04 1.96212e+02 3.46539e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58439e+04 -2.77679e+03 -2.57741e+05 6.33192e+02 -1.43831e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55645e+04 -8.82668e+04 1.48400e+06 2.97413e+02 3.14898e+02 Constr. rmsd 3.02872e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41313999 vol min/aver 0.322! load imb.: force 10.7% pme mesh/force 1.041 Step Time 41314000 82628.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.76173e+03 2.43778e+04 1.79026e+04 1.75597e+02 3.35640e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57494e+04 -2.58466e+03 -2.58521e+05 6.31798e+02 -1.44151e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53812e+04 -8.87693e+04 1.48395e+06 2.96432e+02 -3.16111e+02 Constr. rmsd 2.93302e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41314999 vol min/aver 0.334! load imb.: force 11.5% pme mesh/force 1.133 Step Time 41315000 82630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56129e+03 2.42088e+04 1.79812e+04 1.69556e+02 3.44065e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60242e+04 -1.96164e+03 -2.59395e+05 6.03679e+02 -1.44368e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53527e+04 -8.90149e+04 1.48389e+06 2.96279e+02 5.44424e+01 Constr. rmsd 3.02936e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41315999 vol min/aver 0.314! load imb.: force 10.4% pme mesh/force 1.093 Step Time 41316000 82632.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61633e+03 2.42148e+04 1.78335e+04 1.73463e+02 3.38346e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59088e+04 -2.43230e+03 -2.58566e+05 6.89884e+02 -1.44178e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55788e+04 -8.85988e+04 1.48404e+06 2.97490e+02 2.15161e+02 Constr. rmsd 3.03290e-06 DD step 41316999 vol min/aver 0.323 load imb.: force 11.3% pme mesh/force 1.075 Step Time 41317000 82634.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40587e+03 2.44374e+04 1.78888e+04 1.83901e+02 3.43161e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60802e+04 -2.19870e+03 -2.59006e+05 5.64326e+02 -1.44212e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55783e+04 -8.86341e+04 1.48407e+06 2.97487e+02 1.73854e+02 Constr. rmsd 3.13966e-06 DD step 41317999 vol min/aver 0.324 load imb.: force 9.6% pme mesh/force 1.106 Step Time 41318000 82636.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37794e+03 2.44472e+04 1.78395e+04 2.12481e+02 3.42272e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57436e+04 -1.64237e+03 -2.59225e+05 6.24944e+02 -1.44200e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49832e+04 -8.92163e+04 1.48411e+06 2.94302e+02 6.07515e+02 Constr. rmsd 3.06840e-06 DD step 41318999 vol min/aver 0.333 load imb.: force 10.2% pme mesh/force 1.072 Step Time 41319000 82638.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45776e+03 2.45503e+04 1.81025e+04 2.15267e+02 3.42348e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58494e+04 -2.36284e+03 -2.58219e+05 6.31442e+02 -1.43351e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53914e+04 -8.79601e+04 1.48410e+06 2.96487e+02 1.05180e+02 Constr. rmsd 3.04894e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41319999 vol min/aver 0.328! load imb.: force 17.5% pme mesh/force 1.030 Step Time 41320000 82640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44811e+03 2.46797e+04 1.79382e+04 1.73780e+02 3.47458e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57721e+04 -2.41787e+03 -2.58228e+05 6.32538e+02 -1.43527e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56229e+04 -8.79042e+04 1.48413e+06 2.97725e+02 2.28848e+01 Constr. rmsd 3.01806e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41320999 vol min/aver 0.310! load imb.: force 10.5% pme mesh/force 1.092 Step Time 41321000 82642.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69506e+03 2.44464e+04 1.79887e+04 1.49174e+02 3.44630e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58702e+04 -2.45457e+03 -2.58341e+05 6.26611e+02 -1.43573e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56345e+04 -8.79383e+04 1.48412e+06 2.97788e+02 -1.77787e+02 Constr. rmsd 2.98348e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41321999 vol min/aver 0.307! load imb.: force 9.3% pme mesh/force 1.042 Step Time 41322000 82644.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35849e+03 2.46869e+04 1.79850e+04 2.25599e+02 3.38239e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59733e+04 -2.41059e+03 -2.58555e+05 6.05136e+02 -1.43749e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54369e+04 -8.83118e+04 1.48414e+06 2.96730e+02 -5.04559e+02 Constr. rmsd 3.05582e-06 DD step 41322999 vol min/aver 0.317 load imb.: force 12.2% pme mesh/force 1.073 Step Time 41323000 82646.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49491e+03 2.46013e+04 1.77346e+04 1.73662e+02 3.44377e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61231e+04 -2.53501e+03 -2.58300e+05 6.31293e+02 -1.43633e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58829e+04 -8.77498e+04 1.48425e+06 2.99118e+02 -2.40518e+02 Constr. rmsd 3.04213e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41323999 vol min/aver 0.314! load imb.: force 8.3% pme mesh/force 1.144 Step Time 41324000 82648.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36684e+03 2.42127e+04 1.77818e+04 2.13139e+02 3.41524e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60712e+04 -2.56868e+03 -2.58208e+05 6.10364e+02 -1.44106e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47901e+04 -8.93158e+04 1.48424e+06 2.93268e+02 -2.82810e+02 Constr. rmsd 2.97652e-06 DD step 41324999 vol min/aver 0.320 load imb.: force 9.9% pme mesh/force 1.078 Step Time 41325000 82650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45667e+03 2.40454e+04 1.78634e+04 1.55601e+02 3.47225e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61478e+04 -1.90056e+03 -2.59622e+05 6.12987e+02 -1.44768e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47200e+04 -9.00481e+04 1.48418e+06 2.92893e+02 -1.97924e+02 Constr. rmsd 3.06663e-06 DD step 41325999 vol min/aver 0.306 load imb.: force 10.3% pme mesh/force 1.102 Step Time 41326000 82652.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71775e+03 2.42968e+04 1.79059e+04 1.64776e+02 3.42145e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60309e+04 -2.78792e+03 -2.58093e+05 6.55898e+02 -1.43688e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50064e+04 -8.86812e+04 1.48419e+06 2.94426e+02 -5.78392e+02 Constr. rmsd 3.02282e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41326999 vol min/aver 0.293! load imb.: force 11.9% pme mesh/force 1.079 Step Time 41327000 82654.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62029e+03 2.46448e+04 1.78254e+04 1.88584e+02 3.45556e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58687e+04 -1.95419e+03 -2.58714e+05 6.29742e+02 -1.43435e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51708e+04 -8.82647e+04 1.48437e+06 2.95306e+02 -1.02807e+02 Constr. rmsd 2.95037e-06 DD step 41327999 vol min/aver 0.308 load imb.: force 9.3% pme mesh/force 1.092 Step Time 41328000 82656.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56352e+03 2.41913e+04 1.80170e+04 2.02997e+02 3.44475e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58387e+04 -2.21995e+03 -2.58404e+05 5.93204e+02 -1.43773e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58898e+04 -8.78832e+04 1.48425e+06 2.99154e+02 -5.00455e+02 Constr. rmsd 3.01314e-06 DD step 41328999 vol min/aver 0.303 load imb.: force 8.2% pme mesh/force 1.117 Step Time 41329000 82658.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49502e+03 2.45250e+04 1.77933e+04 1.93325e+02 3.39997e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58226e+04 -1.99235e+03 -2.58505e+05 6.23821e+02 -1.43645e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54303e+04 -8.82143e+04 1.48458e+06 2.96695e+02 2.60037e+01 Constr. rmsd 3.00290e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41329999 vol min/aver 0.338! load imb.: force 11.6% pme mesh/force 1.088 Step Time 41330000 82660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50860e+03 2.46476e+04 1.79192e+04 1.55495e+02 3.45076e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59511e+04 -2.17540e+03 -2.58457e+05 6.21414e+02 -1.43378e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51870e+04 -8.81911e+04 1.48460e+06 2.95392e+02 3.40527e+01 Constr. rmsd 2.90783e-06 DD step 41330999 vol min/aver 0.318 load imb.: force 9.5% pme mesh/force 1.101 Step Time 41331000 82662.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48430e+03 2.43335e+04 1.80698e+04 1.66703e+02 3.40622e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57548e+04 -2.94887e+03 -2.57155e+05 6.60852e+02 -1.43227e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53303e+04 -8.78970e+04 1.48455e+06 2.96159e+02 -2.97969e+02 Constr. rmsd 2.98798e-06 DD step 41331999 vol min/aver 0.322 load imb.: force 13.4% pme mesh/force 1.096 Step Time 41332000 82664.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66877e+03 2.45138e+04 1.79606e+04 1.95728e+02 3.39889e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59229e+04 -2.48195e+03 -2.58299e+05 6.01576e+02 -1.43519e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50269e+04 -8.84917e+04 1.48474e+06 2.94536e+02 -7.59437e+01 Constr. rmsd 2.98400e-06 DD step 41332999 vol min/aver 0.312 load imb.: force 10.5% pme mesh/force 1.088 Step Time 41333000 82666.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41048e+03 2.42798e+04 1.79697e+04 1.81085e+02 3.44707e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59005e+04 -3.06034e+03 -2.57686e+05 5.95381e+02 -1.43962e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51337e+04 -8.88285e+04 1.48472e+06 2.95107e+02 -6.71193e+02 Constr. rmsd 2.98291e-06 DD step 41333999 vol min/aver 0.299 load imb.: force 9.3% pme mesh/force 1.130 Step Time 41334000 82668.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71483e+03 2.44969e+04 1.81143e+04 1.78361e+02 3.46129e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56852e+04 -2.83125e+03 -2.57892e+05 6.06024e+02 -1.43466e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54818e+04 -8.79844e+04 1.48483e+06 2.96971e+02 -3.78652e+02 Constr. rmsd 2.98983e-06 DD step 41334999 vol min/aver 0.292 load imb.: force 13.0% pme mesh/force 1.083 Step Time 41335000 82670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68045e+03 2.45201e+04 1.79968e+04 1.78439e+02 3.27436e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57327e+04 -2.63908e+03 -2.58064e+05 6.39223e+02 -1.43681e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52503e+04 -8.84308e+04 1.48483e+06 2.95732e+02 -7.76242e+01 Constr. rmsd 3.08461e-06 DD step 41335999 vol min/aver 0.305 load imb.: force 8.2% pme mesh/force 1.112 Step Time 41336000 82672.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42354e+03 2.45982e+04 1.78790e+04 2.50823e+02 3.50744e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59764e+04 -2.20943e+03 -2.58562e+05 5.97826e+02 -1.43538e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60866e+04 -8.74512e+04 1.48490e+06 3.00208e+02 1.50994e+02 Constr. rmsd 3.04621e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 41336999 vol min/aver 0.316! load imb.: force 10.6% pme mesh/force 1.053 Step Time 41337000 82674.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50086e+03 2.42759e+04 1.80113e+04 1.67247e+02 3.54322e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61726e+04 -2.42829e+03 -2.58552e+05 6.55267e+02 -1.43654e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54723e+04 -8.81817e+04 1.48485e+06 2.96919e+02 1.33496e+02 Constr. rmsd 3.06213e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41337999 vol min/aver 0.299! load imb.: force 9.0% pme mesh/force 1.070 Step Time 41338000 82676.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67723e+03 2.45689e+04 1.77853e+04 1.65959e+02 3.36876e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60080e+04 -2.79737e+03 -2.57547e+05 6.24762e+02 -1.43146e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52530e+04 -8.78927e+04 1.48483e+06 2.95746e+02 -4.93672e+02 Constr. rmsd 3.14026e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41338999 vol min/aver 0.303! load imb.: force 12.4% pme mesh/force 1.092 Step Time 41339000 82678.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44646e+03 2.41854e+04 1.80531e+04 1.87342e+02 3.37246e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60597e+04 -2.70538e+03 -2.58291e+05 6.04012e+02 -1.44087e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58988e+04 -8.81886e+04 1.48482e+06 2.99203e+02 -4.97126e+02 Constr. rmsd 3.13011e-06 DD step 41339999 vol min/aver 0.326 load imb.: force 15.4% pme mesh/force 1.052 Step Time 41340000 82680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50864e+03 2.42634e+04 1.78368e+04 1.90136e+02 3.47177e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60134e+04 -1.60035e+03 -2.59501e+05 6.00907e+02 -1.44217e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50385e+04 -8.91781e+04 1.48489e+06 2.94598e+02 1.73526e+02 Constr. rmsd 2.96445e-06 DD step 41340999 vol min/aver 0.324 load imb.: force 11.0% pme mesh/force 1.062 Step Time 41341000 82682.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62317e+03 2.46365e+04 1.79941e+04 2.07420e+02 3.44484e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57989e+04 -2.98784e+03 -2.57404e+05 6.20281e+02 -1.43066e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50774e+04 -8.79890e+04 1.48494e+06 2.94806e+02 -3.29345e+02 Constr. rmsd 3.00666e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41341999 vol min/aver 0.352! load imb.: force 9.1% pme mesh/force 1.098 Step Time 41342000 82684.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54706e+03 2.41467e+04 1.79514e+04 1.63211e+02 3.42147e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60579e+04 -2.34998e+03 -2.58730e+05 5.94058e+02 -1.44198e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50496e+04 -8.91485e+04 1.48488e+06 2.94657e+02 -5.62011e+02 Constr. rmsd 2.91069e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41342999 vol min/aver 0.312! load imb.: force 10.2% pme mesh/force 1.032 Step Time 41343000 82686.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65861e+03 2.43209e+04 1.80046e+04 1.64826e+02 3.41560e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60739e+04 -3.00148e+03 -2.57972e+05 6.59773e+02 -1.43675e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53538e+04 -8.83212e+04 1.48482e+06 2.96285e+02 -6.07760e+02 Constr. rmsd 3.12449e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41343999 vol min/aver 0.328! load imb.: force 9.7% pme mesh/force 1.067 Step Time 41344000 82688.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61993e+03 2.46435e+04 1.79626e+04 1.71029e+02 3.36057e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61917e+04 -2.24890e+03 -2.58354e+05 6.35531e+02 -1.43018e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51174e+04 -8.79010e+04 1.48495e+06 2.95020e+02 -5.54083e+02 Constr. rmsd 2.96394e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41344999 vol min/aver 0.334! load imb.: force 10.3% pme mesh/force 1.050 Step Time 41345000 82690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63143e+03 2.42353e+04 1.79125e+04 1.57595e+02 3.40390e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60731e+04 -2.48270e+03 -2.58269e+05 6.18039e+02 -1.43720e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54209e+04 -8.82992e+04 1.48505e+06 2.96645e+02 6.70760e+01 Constr. rmsd 3.06662e-06 DD step 41345999 vol min/aver 0.324 load imb.: force 14.4% pme mesh/force 1.070 Step Time 41346000 82692.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38143e+03 2.44762e+04 1.79262e+04 1.81300e+02 3.42932e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61090e+04 -2.16758e+03 -2.58913e+05 6.25527e+02 -1.43951e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56831e+04 -8.82682e+04 1.48510e+06 2.98048e+02 2.48082e+02 Constr. rmsd 3.02105e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 41346999 vol min/aver 0.334! load imb.: force 10.7% pme mesh/force 1.079 Step Time 41347000 82694.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61173e+03 2.46259e+04 1.80531e+04 1.82494e+02 3.42268e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61125e+04 -2.30396e+03 -2.58061e+05 6.60699e+02 -1.42696e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63597e+04 -8.63362e+04 1.48511e+06 3.01670e+02 -4.07453e+02 Constr. rmsd 3.08735e-06 DD step 41347999 vol min/aver 0.350 load imb.: force 10.9% pme mesh/force 1.067 Step Time 41348000 82696.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44805e+03 2.46131e+04 1.79906e+04 1.73079e+02 3.44584e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63280e+04 -2.19593e+03 -2.59076e+05 6.09101e+02 -1.43664e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.66211e+04 -8.70432e+04 1.48528e+06 3.03069e+02 2.82611e+02 Constr. rmsd 3.00695e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41348999 vol min/aver 0.351! load imb.: force 12.3% pme mesh/force 1.085 Step Time 41349000 82698.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42671e+03 2.44241e+04 1.78561e+04 1.54212e+02 3.35058e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62146e+04 -1.84054e+03 -2.59332e+05 6.33378e+02 -1.44113e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57779e+04 -8.83349e+04 1.48539e+06 2.98556e+02 4.75440e+02 Constr. rmsd 3.07947e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41349999 vol min/aver 0.362! load imb.: force 10.5% pme mesh/force 1.093 Step Time 41350000 82700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37735e+03 2.45014e+04 1.79813e+04 1.90327e+02 3.51472e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61809e+04 -2.35207e+03 -2.58643e+05 6.54364e+02 -1.43595e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47268e+04 -8.88679e+04 1.48533e+06 2.92929e+02 2.32934e+02 Constr. rmsd 2.94672e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41350999 vol min/aver 0.347! load imb.: force 9.8% pme mesh/force 1.063 Step Time 41351000 82702.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53123e+03 2.40329e+04 1.77328e+04 2.15366e+02 3.45709e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62192e+04 -2.39145e+03 -2.58533e+05 6.31225e+02 -1.44105e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52132e+04 -8.88920e+04 1.48545e+06 2.95533e+02 -2.48830e+02 Constr. rmsd 2.94968e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41351999 vol min/aver 0.375! load imb.: force 10.6% pme mesh/force 1.052 Step Time 41352000 82704.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64823e+03 2.42462e+04 1.79585e+04 1.84888e+02 3.47418e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62604e+04 -2.37219e+03 -2.58416e+05 6.00542e+02 -1.43415e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56025e+04 -8.78129e+04 1.48547e+06 2.97616e+02 3.44489e+02 Constr. rmsd 2.91665e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41352999 vol min/aver 0.381! load imb.: force 8.3% pme mesh/force 1.089 Step Time 41353000 82706.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62441e+03 2.47123e+04 1.78459e+04 1.75528e+02 3.37483e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62892e+04 -2.26283e+03 -2.59040e+05 6.31430e+02 -1.43649e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54313e+04 -8.82176e+04 1.48552e+06 2.96700e+02 -1.38798e+02 Constr. rmsd 2.99187e-06 DD step 41353999 vol min/aver 0.327 load imb.: force 10.4% pme mesh/force 1.077 Step Time 41354000 82708.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33111e+03 2.44251e+04 1.79773e+04 1.95744e+02 3.42175e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62056e+04 -2.91833e+03 -2.58199e+05 5.96392e+02 -1.43964e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46736e+04 -8.92907e+04 1.48552e+06 2.92645e+02 -1.47649e+02 Constr. rmsd 3.12077e-06 DD step 41354999 vol min/aver 0.365 load imb.: force 9.3% pme mesh/force 1.066 Step Time 41355000 82710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36622e+03 2.38410e+04 1.80827e+04 2.02232e+02 3.35946e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64669e+04 -1.85125e+03 -2.59869e+05 5.92024e+02 -1.44810e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49767e+04 -8.98332e+04 1.48558e+06 2.94267e+02 1.66497e+02 Constr. rmsd 3.00050e-06 DD step 41355999 vol min/aver 0.376 load imb.: force 10.1% pme mesh/force 1.078 Step Time 41356000 82712.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35246e+03 2.41470e+04 1.77951e+04 1.76642e+02 3.46352e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61300e+04 -1.43547e+03 -2.59682e+05 5.82582e+02 -1.44470e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51846e+04 -8.92852e+04 1.48566e+06 2.95380e+02 5.27423e+02 Constr. rmsd 3.01776e-06 DD step 41356999 vol min/aver 0.340 load imb.: force 13.0% pme mesh/force 1.032 Step Time 41357000 82714.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58278e+03 2.41584e+04 1.78010e+04 1.66611e+02 3.26576e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58533e+04 -2.98425e+03 -2.58195e+05 6.41651e+02 -1.44710e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44678e+04 -9.02424e+04 1.48573e+06 2.91543e+02 -4.74194e+02 Constr. rmsd 2.97021e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41357999 vol min/aver 0.346! load imb.: force 10.3% pme mesh/force 1.064 Step Time 41358000 82716.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40585e+03 2.39426e+04 1.78425e+04 2.18846e+02 3.40302e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60831e+04 -1.95089e+03 -2.60038e+05 6.57063e+02 -1.45436e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49368e+04 -9.04996e+04 1.48559e+06 2.94053e+02 1.15988e+02 Constr. rmsd 2.93425e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41358999 vol min/aver 0.350! load imb.: force 10.1% pme mesh/force 1.110 Step Time 41359000 82718.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49605e+03 2.45966e+04 1.79403e+04 2.08635e+02 3.42621e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59620e+04 -2.06115e+03 -2.58930e+05 6.05201e+02 -1.43757e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54793e+04 -8.82773e+04 1.48565e+06 2.96957e+02 5.37951e+02 Constr. rmsd 3.04035e-06 DD step 41359999 vol min/aver 0.369 load imb.: force 13.5% pme mesh/force 1.046 Step Time 41360000 82720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39553e+03 2.44669e+04 1.77735e+04 1.49666e+02 3.47835e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61145e+04 -1.90053e+03 -2.59783e+05 6.45403e+02 -1.44660e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48417e+04 -8.98181e+04 1.48568e+06 2.93544e+02 2.76224e+02 Constr. rmsd 2.91477e-06 DD step 41360999 vol min/aver 0.350 load imb.: force 10.8% pme mesh/force 1.061 Step Time 41361000 82722.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37510e+03 2.45976e+04 1.78741e+04 1.87881e+02 3.39494e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60041e+04 -2.12574e+03 -2.59359e+05 6.37673e+02 -1.44414e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54230e+04 -8.89907e+04 1.48574e+06 2.96656e+02 -1.23559e+02 Constr. rmsd 3.02234e-06 DD step 41361999 vol min/aver 0.341 load imb.: force 11.4% pme mesh/force 1.106 Step Time 41362000 82724.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46378e+03 2.41574e+04 1.79784e+04 2.43470e+02 3.47886e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61332e+04 -2.52554e+03 -2.58610e+05 6.46776e+02 -1.44033e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46806e+04 -8.93526e+04 1.48567e+06 2.92682e+02 4.61819e+02 Constr. rmsd 3.06820e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41362999 vol min/aver 0.349! load imb.: force 9.7% pme mesh/force 1.080 Step Time 41363000 82726.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41317e+03 2.40606e+04 1.78800e+04 1.58068e+02 3.45627e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59439e+04 -2.70658e+03 -2.57936e+05 6.13674e+02 -1.44117e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63644e+04 -8.77529e+04 1.48566e+06 3.01694e+02 5.52984e+02 Constr. rmsd 3.10901e-06 DD step 41363999 vol min/aver 0.359 load imb.: force 9.1% pme mesh/force 1.068 Step Time 41364000 82728.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49712e+03 2.41552e+04 1.77359e+04 2.40561e+02 3.29340e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60175e+04 -1.75045e+03 -2.59512e+05 6.27112e+02 -1.44695e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54129e+04 -8.92823e+04 1.48575e+06 2.96602e+02 3.00857e+01 Constr. rmsd 3.02989e-06 DD step 41364999 vol min/aver 0.330 load imb.: force 11.3% pme mesh/force 1.068 Step Time 41365000 82730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63970e+03 2.40482e+04 1.79386e+04 2.27522e+02 3.54860e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61348e+04 -2.41076e+03 -2.58251e+05 6.36873e+02 -1.43488e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61794e+04 -8.73082e+04 1.48574e+06 3.00705e+02 2.79895e+01 Constr. rmsd 3.05322e-06 DD step 41365999 vol min/aver 0.319 load imb.: force 9.3% pme mesh/force 1.109 Step Time 41366000 82732.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47822e+03 2.47717e+04 1.79554e+04 2.13915e+02 3.46526e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60508e+04 -2.24274e+03 -2.57857e+05 5.99412e+02 -1.42565e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60334e+04 -8.65316e+04 1.48581e+06 2.99923e+02 2.58147e+02 Constr. rmsd 3.09351e-06 DD step 41366999 vol min/aver 0.362 load imb.: force 10.9% pme mesh/force 1.092 Step Time 41367000 82734.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53837e+03 2.49657e+04 1.78873e+04 1.52409e+02 3.42779e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58045e+04 -1.52113e+03 -2.59283e+05 5.84664e+02 -1.43444e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58842e+04 -8.75595e+04 1.48594e+06 2.99124e+02 8.60530e+02 Constr. rmsd 3.02557e-06 DD step 41367999 vol min/aver 0.347 load imb.: force 17.2% pme mesh/force 1.056 Step Time 41368000 82736.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49062e+03 2.42445e+04 1.79979e+04 2.06560e+02 3.41240e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57633e+04 -2.25302e+03 -2.59011e+05 5.65206e+02 -1.44584e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60038e+04 -8.85802e+04 1.48603e+06 2.99764e+02 2.64772e+01 Constr. rmsd 3.00769e-06 DD step 41368999 vol min/aver 0.365 load imb.: force 8.9% pme mesh/force 1.139 Step Time 41369000 82738.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55479e+03 2.48322e+04 1.79744e+04 1.62100e+02 3.41002e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58996e+04 -2.32736e+03 -2.58616e+05 6.17618e+02 -1.43492e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55359e+04 -8.79563e+04 1.48600e+06 2.97260e+02 9.69688e+01 Constr. rmsd 3.00569e-06 DD step 41369999 vol min/aver 0.359 load imb.: force 10.6% pme mesh/force 1.104 Step Time 41370000 82740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.20367e+03 2.40626e+04 1.77679e+04 1.73081e+02 3.33844e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59148e+04 -1.70599e+03 -2.59480e+05 6.12621e+02 -1.45112e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50618e+04 -9.00507e+04 1.48587e+06 2.94723e+02 -1.92955e+02 Constr. rmsd 3.15732e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41370999 vol min/aver 0.363! load imb.: force 10.3% pme mesh/force 1.103 Step Time 41371000 82742.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57956e+03 2.42997e+04 1.79460e+04 1.90724e+02 3.42948e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61224e+04 -1.86821e+03 -2.59435e+05 5.79751e+02 -1.44156e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50455e+04 -8.91101e+04 1.48600e+06 2.94635e+02 2.01424e+02 Constr. rmsd 3.04814e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41371999 vol min/aver 0.345! load imb.: force 13.6% pme mesh/force 1.072 Step Time 41372000 82744.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50952e+03 2.44369e+04 1.77748e+04 1.62997e+02 3.33488e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60895e+04 -2.12700e+03 -2.59030e+05 5.98815e+02 -1.44249e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52035e+04 -8.90458e+04 1.48595e+06 2.95481e+02 -3.32812e+02 Constr. rmsd 2.88047e-06 DD step 41372999 vol min/aver 0.341 load imb.: force 11.8% pme mesh/force 1.090 Step Time 41373000 82746.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47233e+03 2.44715e+04 1.79162e+04 1.60508e+02 3.41712e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60710e+04 -2.58666e+03 -2.57950e+05 6.02566e+02 -1.43425e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49134e+04 -8.85121e+04 1.48606e+06 2.93928e+02 -2.40551e+02 Constr. rmsd 3.07269e-06 DD step 41373999 vol min/aver 0.345 load imb.: force 8.4% pme mesh/force 1.109 Step Time 41374000 82748.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53338e+03 2.42437e+04 1.79155e+04 1.64135e+02 3.39413e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61363e+04 -1.66785e+03 -2.59891e+05 5.73155e+02 -1.44599e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47350e+04 -8.98637e+04 1.48626e+06 2.92973e+02 -7.26202e+01 Constr. rmsd 2.92318e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41374999 vol min/aver 0.329! load imb.: force 9.7% pme mesh/force 1.062 Step Time 41375000 82750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52251e+03 2.44183e+04 1.78059e+04 1.84859e+02 3.31246e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59405e+04 -2.51138e+03 -2.58888e+05 5.82059e+02 -1.44633e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52065e+04 -8.94265e+04 1.48644e+06 2.95497e+02 -1.90491e+02 Constr. rmsd 2.88325e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41375999 vol min/aver 0.362! load imb.: force 9.3% pme mesh/force 1.125 Step Time 41376000 82752.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65337e+03 2.46766e+04 1.78826e+04 2.07423e+02 3.37062e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59261e+04 -2.28338e+03 -2.58332e+05 6.02689e+02 -1.43296e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53247e+04 -8.79711e+04 1.48651e+06 2.96130e+02 3.75080e+02 Constr. rmsd 2.98321e-06 DD step 41376999 vol min/aver 0.381 load imb.: force 11.8% pme mesh/force 1.075 Step Time 41377000 82754.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63360e+03 2.44786e+04 1.77343e+04 2.09823e+02 3.32921e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57390e+04 -2.17299e+03 -2.59063e+05 5.85799e+02 -1.44526e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46446e+04 -8.98813e+04 1.48661e+06 2.92489e+02 9.19945e+01 Constr. rmsd 2.96545e-06 DD step 41377999 vol min/aver 0.348 load imb.: force 9.0% pme mesh/force 1.103 Step Time 41378000 82756.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49705e+03 2.37176e+04 1.78243e+04 1.70997e+02 3.30181e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58710e+04 -1.68734e+03 -2.60204e+05 6.13744e+02 -1.45895e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43687e+04 -9.15259e+04 1.48655e+06 2.91012e+02 -6.10573e+01 Constr. rmsd 3.05167e-06 DD step 41378999 vol min/aver 0.346 load imb.: force 10.7% pme mesh/force 1.062 Step Time 41379000 82758.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37764e+03 2.43872e+04 1.77977e+04 1.74809e+02 3.41341e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58412e+04 -1.90198e+03 -2.60222e+05 5.72032e+02 -1.45560e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41644e+04 -9.13952e+04 1.48668e+06 2.89919e+02 -4.98584e+01 Constr. rmsd 2.79089e-06 DD step 41379999 vol min/aver 0.380 load imb.: force 9.0% pme mesh/force 1.049 Step Time 41380000 82760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35845e+03 2.41520e+04 1.78453e+04 1.69170e+02 3.39064e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58838e+04 -2.03600e+03 -2.59795e+05 6.30730e+02 -1.45401e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44530e+04 -9.09477e+04 1.48671e+06 2.91464e+02 1.18908e+01 Constr. rmsd 3.01216e-06 DD step 41380999 vol min/aver 0.377 load imb.: force 8.8% pme mesh/force 1.133 Step Time 41381000 82762.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40484e+03 2.45526e+04 1.79823e+04 1.81262e+02 3.39850e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56885e+04 -1.86576e+03 -2.59807e+05 6.30064e+02 -1.44835e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43681e+04 -9.04669e+04 1.48673e+06 2.91009e+02 3.01843e+01 Constr. rmsd 2.92642e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41381999 vol min/aver 0.361! load imb.: force 14.7% pme mesh/force 1.059 Step Time 41382000 82764.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43185e+03 2.43784e+04 1.79977e+04 1.91776e+02 3.49240e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59021e+04 -2.29386e+03 -2.59484e+05 6.48926e+02 -1.44735e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49550e+04 -8.97798e+04 1.48688e+06 2.94151e+02 2.68959e+02 Constr. rmsd 2.86885e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41382999 vol min/aver 0.380! load imb.: force 11.8% pme mesh/force 1.028 Step Time 41383000 82766.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55991e+03 2.41679e+04 1.80774e+04 1.56649e+02 3.37214e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57519e+04 -2.69491e+03 -2.59028e+05 6.21646e+02 -1.45015e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50361e+04 -8.99789e+04 1.48683e+06 2.94585e+02 -4.60680e+02 Constr. rmsd 3.00757e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41383999 vol min/aver 0.396! load imb.: force 13.5% pme mesh/force 1.067 Step Time 41384000 82768.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36272e+03 2.44010e+04 1.80603e+04 1.63469e+02 3.55706e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56833e+04 -2.60366e+03 -2.59049e+05 5.93892e+02 -1.44831e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54357e+04 -8.93949e+04 1.48691e+06 2.96724e+02 2.83928e+02 Constr. rmsd 2.97917e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41384999 vol min/aver 0.380! load imb.: force 9.4% pme mesh/force 1.068 Step Time 41385000 82770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65462e+03 2.42358e+04 1.79939e+04 1.33842e+02 3.48536e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61189e+04 -1.66758e+03 -2.60061e+05 6.47267e+02 -1.44459e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51110e+04 -8.93482e+04 1.48694e+06 2.94986e+02 6.20633e+02 Constr. rmsd 3.02993e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41385999 vol min/aver 0.381! load imb.: force 7.3% pme mesh/force 1.104 Step Time 41386000 82772.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37974e+03 2.42736e+04 1.78315e+04 1.58947e+02 3.44759e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56107e+04 -1.88470e+03 -2.59617e+05 5.98642e+02 -1.45201e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52061e+04 -8.99948e+04 1.48692e+06 2.95495e+02 5.54903e+02 Constr. rmsd 2.97903e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 41386999 vol min/aver 0.380! load imb.: force 12.5% pme mesh/force 1.083 Step Time 41387000 82774.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52916e+03 2.40769e+04 1.80371e+04 1.89086e+02 3.45865e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58914e+04 -2.66349e+03 -2.59175e+05 6.13393e+02 -1.45043e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52891e+04 -8.97537e+04 1.48697e+06 2.95939e+02 -1.31848e+02 Constr. rmsd 3.05181e-06 DD step 41387999 vol min/aver 0.357 load imb.: force 9.5% pme mesh/force 1.067 Step Time 41388000 82776.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53415e+03 2.43067e+04 1.78230e+04 1.82419e+02 3.47099e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58248e+04 -2.04546e+03 -2.59791e+05 6.05236e+02 -1.45089e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60555e+04 -8.90333e+04 1.48697e+06 3.00041e+02 3.45305e+02 Constr. rmsd 3.05288e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41388999 vol min/aver 0.335! load imb.: force 9.0% pme mesh/force 1.111 Step Time 41389000 82778.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38211e+03 2.38734e+04 1.77987e+04 2.07078e+02 3.34525e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58214e+04 -2.01423e+03 -2.59284e+05 5.66423e+02 -1.45304e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51857e+04 -9.01181e+04 1.48699e+06 2.95386e+02 2.60240e+02 Constr. rmsd 3.04087e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 41389999 vol min/aver 0.365! load imb.: force 10.2% pme mesh/force 1.084 Step Time 41390000 82780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42196e+03 2.44677e+04 1.79467e+04 1.66548e+02 3.52559e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58306e+04 -2.21796e+03 -2.58489e+05 5.99590e+02 -1.43749e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53448e+04 -8.84038e+04 1.48696e+06 2.96237e+02 4.89934e+02 Constr. rmsd 3.05028e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41390999 vol min/aver 0.363! load imb.: force 11.5% pme mesh/force 1.065 Step Time 41391000 82782.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57146e+03 2.43066e+04 1.75598e+04 2.05109e+02 3.37434e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58944e+04 -2.20592e+03 -2.59398e+05 5.95875e+02 -1.45097e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54887e+04 -8.96079e+04 1.48706e+06 2.97007e+02 6.12772e+01 Constr. rmsd 3.13180e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41391999 vol min/aver 0.356! load imb.: force 10.4% pme mesh/force 1.116 Step Time 41392000 82784.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44830e+03 2.41733e+04 1.75896e+04 1.87990e+02 3.54666e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59741e+04 -2.63738e+03 -2.59494e+05 5.94832e+02 -1.45617e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51225e+04 -9.04945e+04 1.48715e+06 2.95047e+02 2.27641e+02 Constr. rmsd 2.98847e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41392999 vol min/aver 0.387! load imb.: force 9.4% pme mesh/force 1.061 Step Time 41393000 82786.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64054e+03 2.42015e+04 1.78034e+04 1.58954e+02 3.36490e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58668e+04 -2.35347e+03 -2.58912e+05 6.23584e+02 -1.44606e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49513e+04 -8.96548e+04 1.48709e+06 2.94131e+02 -2.76603e+02 Constr. rmsd 3.06663e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41393999 vol min/aver 0.394! load imb.: force 8.4% pme mesh/force 1.136 Step Time 41394000 82788.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39811e+03 2.44682e+04 1.79386e+04 2.15027e+02 3.41073e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59494e+04 -2.63422e+03 -2.58924e+05 6.29739e+02 -1.44549e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45355e+04 -9.00132e+04 1.48727e+06 2.91905e+02 3.36762e+01 Constr. rmsd 3.03830e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41394999 vol min/aver 0.390! load imb.: force 8.4% pme mesh/force 1.122 Step Time 41395000 82790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67461e+03 2.46598e+04 1.77340e+04 1.79012e+02 3.47913e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60072e+04 -2.17805e+03 -2.59816e+05 6.25833e+02 -1.44635e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50406e+04 -8.95943e+04 1.48723e+06 2.94609e+02 -1.51501e+02 Constr. rmsd 2.92040e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41395999 vol min/aver 0.373! load imb.: force 8.7% pme mesh/force 1.093 Step Time 41396000 82792.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40798e+03 2.41621e+04 1.78399e+04 1.88519e+02 3.50694e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60207e+04 -1.90965e+03 -2.59858e+05 6.23329e+02 -1.45018e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53564e+04 -8.96614e+04 1.48715e+06 2.96300e+02 2.35813e+02 Constr. rmsd 2.97519e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41396999 vol min/aver 0.369! load imb.: force 12.7% pme mesh/force 1.091 Step Time 41397000 82794.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40220e+03 2.43731e+04 1.78008e+04 2.02675e+02 3.45107e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61519e+04 -2.37397e+03 -2.59451e+05 6.21195e+02 -1.44822e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51685e+04 -8.96538e+04 1.48710e+06 2.95293e+02 7.06401e-01 Constr. rmsd 3.00678e-06 DD step 41397999 vol min/aver 0.364 load imb.: force 9.2% pme mesh/force 1.092 Step Time 41398000 82796.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39459e+03 2.47765e+04 1.78443e+04 2.06495e+02 3.43077e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59785e+04 -2.02438e+03 -2.59278e+05 6.25644e+02 -1.44046e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56687e+04 -8.83771e+04 1.48715e+06 2.97971e+02 -1.63678e+01 Constr. rmsd 3.08013e-06 DD step 41398999 vol min/aver 0.362 load imb.: force 8.5% pme mesh/force 1.114 Step Time 41399000 82798.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47903e+03 2.44035e+04 1.80135e+04 1.56489e+02 3.38032e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59624e+04 -3.14135e+03 -2.58154e+05 5.83210e+02 -1.44317e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51281e+04 -8.91886e+04 1.48713e+06 2.95077e+02 -6.42471e+02 Constr. rmsd 2.95531e-06 DD step 41399999 vol min/aver 0.351 load imb.: force 12.9% pme mesh/force 1.072 Step Time 41400000 82800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48799e+03 2.43188e+04 1.79669e+04 2.07627e+02 3.38278e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59579e+04 -2.42878e+03 -2.58884e+05 6.55365e+02 -1.44335e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45665e+04 -8.97688e+04 1.48722e+06 2.92072e+02 -4.17172e+02 Constr. rmsd 3.06553e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41400999 vol min/aver 0.351! load imb.: force 10.1% pme mesh/force 1.089 Step Time 41401000 82802.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65224e+03 2.45476e+04 1.79184e+04 1.68955e+02 3.31722e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60637e+04 -2.66585e+03 -2.58190e+05 6.31414e+02 -1.43556e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55577e+04 -8.79983e+04 1.48726e+06 2.97377e+02 -1.67144e+02 Constr. rmsd 3.01441e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41401999 vol min/aver 0.365! load imb.: force 12.1% pme mesh/force 1.097 Step Time 41402000 82804.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36227e+03 2.42077e+04 1.78387e+04 2.20483e+02 3.46041e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60335e+04 -2.64620e+03 -2.58701e+05 6.27212e+02 -1.44597e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54600e+04 -8.91373e+04 1.48725e+06 2.96854e+02 -1.46822e+02 Constr. rmsd 3.04374e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41402999 vol min/aver 0.341! load imb.: force 10.2% pme mesh/force 1.097 Step Time 41403000 82806.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32348e+03 2.46772e+04 1.79391e+04 1.62557e+02 3.40370e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59024e+04 -2.31323e+03 -2.59318e+05 5.89705e+02 -1.44633e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50224e+04 -8.96109e+04 1.48738e+06 2.94512e+02 1.36424e+02 Constr. rmsd 3.08512e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41403999 vol min/aver 0.353! load imb.: force 10.9% pme mesh/force 1.131 Step Time 41404000 82808.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46678e+03 2.40785e+04 1.79648e+04 2.15967e+02 3.50592e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61223e+04 -2.40909e+03 -2.58902e+05 6.13729e+02 -1.44344e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46198e+04 -8.97237e+04 1.48734e+06 2.92357e+02 -1.35395e+02 Constr. rmsd 2.91995e-06 DD step 41404999 vol min/aver 0.339 load imb.: force 8.2% pme mesh/force 1.108 Step Time 41405000 82810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37013e+03 2.47637e+04 1.79619e+04 1.41025e+02 3.39310e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60839e+04 -2.42107e+03 -2.58457e+05 6.13289e+02 -1.43551e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56121e+04 -8.79393e+04 1.48744e+06 2.97668e+02 -1.61221e+02 Constr. rmsd 3.03429e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41405999 vol min/aver 0.355! load imb.: force 12.5% pme mesh/force 1.095 Step Time 41406000 82812.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65493e+03 2.45592e+04 1.79283e+04 1.69399e+02 3.38541e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60081e+04 -2.23740e+03 -2.59676e+05 6.28146e+02 -1.44580e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54038e+04 -8.91765e+04 1.48741e+06 2.96553e+02 -2.52847e+02 Constr. rmsd 2.92604e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41406999 vol min/aver 0.362! load imb.: force 10.9% pme mesh/force 1.123 Step Time 41407000 82814.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63485e+03 2.47988e+04 1.81544e+04 1.96583e+02 3.37600e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60402e+04 -1.69989e+03 -2.59262e+05 6.61050e+02 -1.43100e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54796e+04 -8.76204e+04 1.48747e+06 2.96959e+02 -1.31499e+02 Constr. rmsd 3.02802e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41407999 vol min/aver 0.360! load imb.: force 11.7% pme mesh/force 1.098 Step Time 41408000 82816.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68600e+03 2.42613e+04 1.78778e+04 2.08657e+02 3.41202e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59621e+04 -1.72455e+03 -2.59670e+05 6.10818e+02 -1.44376e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49327e+04 -8.94434e+04 1.48766e+06 2.94031e+02 1.70124e+02 Constr. rmsd 2.98515e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41408999 vol min/aver 0.371! load imb.: force 7.3% pme mesh/force 1.113 Step Time 41409000 82818.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56571e+03 2.44067e+04 1.79021e+04 1.75938e+02 3.43498e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60979e+04 -3.09896e+03 -2.57591e+05 6.28530e+02 -1.43478e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50240e+04 -8.84540e+04 1.48748e+06 2.94520e+02 5.52368e+01 Constr. rmsd 2.97882e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41409999 vol min/aver 0.371! load imb.: force 12.0% pme mesh/force 1.072 Step Time 41410000 82820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50252e+03 2.45730e+04 1.80650e+04 1.77107e+02 3.45794e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60415e+04 -2.68800e+03 -2.57895e+05 6.47392e+02 -1.43119e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53310e+04 -8.77878e+04 1.48762e+06 2.96163e+02 1.10049e+02 Constr. rmsd 3.07998e-06 DD step 41410999 vol min/aver 0.378 load imb.: force 9.8% pme mesh/force 1.069 Step Time 41411000 82822.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56634e+03 2.41683e+04 1.79780e+04 2.00469e+02 3.39786e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56495e+04 -1.67036e+03 -2.58628e+05 5.92091e+02 -1.43746e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57328e+04 -8.80130e+04 1.48751e+06 2.98314e+02 4.09557e+02 Constr. rmsd 3.09418e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 41411999 vol min/aver 0.393! load imb.: force 8.6% pme mesh/force 1.088 Step Time 41412000 82824.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58656e+03 2.45112e+04 1.82541e+04 1.95296e+02 3.44819e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59797e+04 -1.98068e+03 -2.59045e+05 6.67226e+02 -1.43384e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50666e+04 -8.83171e+04 1.48762e+06 2.94748e+02 2.76083e+02 Constr. rmsd 2.87040e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41412999 vol min/aver 0.392! load imb.: force 14.3% pme mesh/force 1.111 Step Time 41413000 82826.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40029e+03 2.39789e+04 1.79303e+04 1.98354e+02 3.43655e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60142e+04 -1.97730e+03 -2.58947e+05 6.13178e+02 -1.44352e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52441e+04 -8.91083e+04 1.48772e+06 2.95698e+02 6.51436e+01 Constr. rmsd 2.99882e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41413999 vol min/aver 0.382! load imb.: force 8.1% pme mesh/force 1.100 Step Time 41414000 82828.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28077e+03 2.40923e+04 1.78761e+04 1.58106e+02 3.56423e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62575e+04 -2.42516e+03 -2.58495e+05 6.21571e+02 -1.44070e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48120e+04 -8.92577e+04 1.48762e+06 2.93385e+02 3.37655e+02 Constr. rmsd 2.94148e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41414999 vol min/aver 0.385! load imb.: force 9.7% pme mesh/force 1.123 Step Time 41415000 82830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33936e+03 2.38885e+04 1.81080e+04 1.81104e+02 3.44717e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61335e+04 -2.22823e+03 -2.59327e+05 6.12357e+02 -1.44845e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51857e+04 -8.96592e+04 1.48768e+06 2.95385e+02 -8.02750e+01 Constr. rmsd 2.90408e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41415999 vol min/aver 0.373! load imb.: force 16.3% pme mesh/force 1.104 Step Time 41416000 82832.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39127e+03 2.46742e+04 1.78417e+04 2.16936e+02 3.40564e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59715e+04 -2.13626e+03 -2.59125e+05 6.13239e+02 -1.44147e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55570e+04 -8.85896e+04 1.48782e+06 2.97373e+02 1.48004e+02 Constr. rmsd 2.97082e-06 DD step 41416999 vol min/aver 0.376 load imb.: force 7.6% pme mesh/force 1.090 Step Time 41417000 82834.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60309e+03 2.41962e+04 1.79532e+04 1.69964e+02 3.50610e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60027e+04 -2.24173e+03 -2.58555e+05 6.36099e+02 -1.43729e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53800e+04 -8.83492e+04 1.48776e+06 2.96426e+02 -3.18820e+02 Constr. rmsd 2.99227e-06 DD step 41417999 vol min/aver 0.373 load imb.: force 11.3% pme mesh/force 1.069 Step Time 41418000 82836.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61020e+03 2.41148e+04 1.81109e+04 1.92719e+02 3.48532e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59727e+04 -1.62100e+03 -2.59229e+05 6.51053e+02 -1.43713e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55305e+04 -8.81822e+04 1.48798e+06 2.97231e+02 5.09373e+02 Constr. rmsd 3.08057e-06 DD step 41418999 vol min/aver 0.366 load imb.: force 8.9% pme mesh/force 1.090 Step Time 41419000 82838.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47983e+03 2.45844e+04 1.79745e+04 1.78643e+02 3.45850e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59248e+04 -2.38697e+03 -2.58527e+05 6.19276e+02 -1.43694e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58205e+04 -8.78738e+04 1.48809e+06 2.98784e+02 5.70019e+02 Constr. rmsd 3.17729e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41419999 vol min/aver 0.370! load imb.: force 10.1% pme mesh/force 1.110 Step Time 41420000 82840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45180e+03 2.48189e+04 1.81353e+04 1.87405e+02 3.43993e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59403e+04 -1.61594e+03 -2.59111e+05 6.21740e+02 -1.43132e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55950e+04 -8.75370e+04 1.48805e+06 2.97576e+02 5.55669e+02 Constr. rmsd 2.94818e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41420999 vol min/aver 0.375! load imb.: force 21.7% pme mesh/force 1.017 Step Time 41421000 82842.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34090e+03 2.42067e+04 1.80309e+04 1.67859e+02 3.35121e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59205e+04 -2.46178e+03 -2.59050e+05 5.59111e+02 -1.44935e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47178e+04 -9.02169e+04 1.48806e+06 2.92881e+02 -3.70973e+02 Constr. rmsd 3.00324e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41421999 vol min/aver 0.377! load imb.: force 8.2% pme mesh/force 1.057 Step Time 41422000 82844.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52315e+03 2.42994e+04 1.78599e+04 2.23848e+02 3.38016e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60532e+04 -3.05648e+03 -2.58557e+05 6.13944e+02 -1.44660e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59279e+04 -8.87322e+04 1.48811e+06 2.99358e+02 1.04332e+02 Constr. rmsd 3.00329e-06 DD step 41422999 vol min/aver 0.360 load imb.: force 9.6% pme mesh/force 1.077 Step Time 41423000 82846.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42891e+03 2.43438e+04 1.76943e+04 2.01372e+02 3.42045e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60135e+04 -1.68370e+03 -2.60007e+05 5.83440e+02 -1.45005e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56861e+04 -8.93189e+04 1.48813e+06 2.98064e+02 1.05297e+01 Constr. rmsd 2.89301e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41423999 vol min/aver 0.362! load imb.: force 10.7% pme mesh/force 1.081 Step Time 41424000 82848.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57139e+03 2.39323e+04 1.77673e+04 1.88610e+02 3.46942e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59578e+04 -2.21661e+03 -2.59503e+05 6.47968e+02 -1.45185e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48413e+04 -9.03435e+04 1.48821e+06 2.93542e+02 -7.58870e+00 Constr. rmsd 2.90223e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41424999 vol min/aver 0.357! load imb.: force 9.6% pme mesh/force 1.066 Step Time 41425000 82850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44053e+03 2.39564e+04 1.80928e+04 2.09007e+02 3.53665e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59854e+04 -2.89353e+03 -2.58646e+05 6.74190e+02 -1.44644e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57303e+04 -8.89139e+04 1.48831e+06 2.98301e+02 -1.59810e+01 Constr. rmsd 3.00784e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41425999 vol min/aver 0.366! load imb.: force 11.4% pme mesh/force 1.054 Step Time 41426000 82852.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41266e+03 2.44532e+04 1.80519e+04 2.06519e+02 3.46971e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59003e+04 -2.24903e+03 -2.58993e+05 6.21361e+02 -1.44127e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56227e+04 -8.85039e+04 1.48845e+06 2.97725e+02 -1.62983e+02 Constr. rmsd 2.93002e-06 DD step 41426999 vol min/aver 0.353 load imb.: force 6.6% pme mesh/force 1.105 Step Time 41427000 82854.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61030e+03 2.44837e+04 1.79928e+04 1.96722e+02 3.32889e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58866e+04 -2.16047e+03 -2.59059e+05 6.08522e+02 -1.44112e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57115e+04 -8.84003e+04 1.48854e+06 2.98200e+02 -3.17607e+02 Constr. rmsd 3.14877e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41427999 vol min/aver 0.350! load imb.: force 15.4% pme mesh/force 1.126 Step Time 41428000 82856.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55433e+03 2.44361e+04 1.80867e+04 1.69894e+02 3.41263e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57693e+04 -2.65731e+03 -2.58559e+05 6.03939e+02 -1.44184e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48667e+04 -8.93171e+04 1.48856e+06 2.93678e+02 -9.03803e+01 Constr. rmsd 3.03047e-06 DD step 41428999 vol min/aver 0.375 load imb.: force 10.2% pme mesh/force 1.031 Step Time 41429000 82858.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59482e+03 2.41712e+04 1.80649e+04 1.85386e+02 3.32043e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58340e+04 -2.31660e+03 -2.58978e+05 5.93470e+02 -1.44531e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54773e+04 -8.90534e+04 1.48845e+06 2.96946e+02 2.90353e+02 Constr. rmsd 2.97615e-06 DD step 41429999 vol min/aver 0.365 load imb.: force 10.3% pme mesh/force 1.102 Step Time 41430000 82860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52130e+03 2.42005e+04 1.81447e+04 2.07781e+02 3.39795e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57606e+04 -3.09441e+03 -2.57865e+05 5.99060e+02 -1.44128e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47689e+04 -8.93588e+04 1.48856e+06 2.93155e+02 -1.05215e+02 Constr. rmsd 2.98909e-06 DD step 41430999 vol min/aver 0.350 load imb.: force 11.3% pme mesh/force 1.066 Step Time 41431000 82862.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49099e+03 2.44420e+04 1.78951e+04 2.04937e+02 3.39059e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57392e+04 -2.39649e+03 -2.58466e+05 6.44596e+02 -1.44055e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52137e+04 -8.88412e+04 1.48853e+06 2.95535e+02 -1.74549e+02 Constr. rmsd 2.86102e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41431999 vol min/aver 0.323! load imb.: force 11.6% pme mesh/force 1.109 Step Time 41432000 82864.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42860e+03 2.43006e+04 1.78485e+04 1.60382e+02 3.27738e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57956e+04 -2.16055e+03 -2.58877e+05 6.03504e+02 -1.44623e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52289e+04 -8.93942e+04 1.48843e+06 2.95617e+02 -4.85559e+02 Constr. rmsd 3.06149e-06 DD step 41432999 vol min/aver 0.321 load imb.: force 10.3% pme mesh/force 1.087 Step Time 41433000 82866.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48584e+03 2.45276e+04 1.78203e+04 1.82805e+02 3.45688e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58100e+04 -2.87477e+03 -2.58830e+05 6.24366e+02 -1.44797e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54328e+04 -8.93642e+04 1.48839e+06 2.96708e+02 -5.98449e+01 Constr. rmsd 2.95140e-06 DD step 41433999 vol min/aver 0.324 load imb.: force 12.6% pme mesh/force 1.060 Step Time 41434000 82868.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39001e+03 2.44149e+04 1.79128e+04 2.23940e+02 3.55528e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57990e+04 -2.25508e+03 -2.58489e+05 6.16912e+02 -1.43831e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48833e+04 -8.89478e+04 1.48846e+06 2.93767e+02 1.63819e+02 Constr. rmsd 3.10315e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41434999 vol min/aver 0.316! load imb.: force 9.9% pme mesh/force 1.086 Step Time 41435000 82870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57117e+03 2.41289e+04 1.80032e+04 2.02261e+02 3.45214e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58591e+04 -1.67873e+03 -2.59768e+05 5.94939e+02 -1.44635e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54835e+04 -8.91513e+04 1.48853e+06 2.96980e+02 3.82642e+02 Constr. rmsd 3.02750e-06 DD step 41435999 vol min/aver 0.338 load imb.: force 9.0% pme mesh/force 1.067 Step Time 41436000 82872.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43195e+03 2.45047e+04 1.78835e+04 1.40421e+02 3.32961e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57975e+04 -1.86376e+03 -2.59142e+05 6.44008e+02 -1.44274e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49720e+04 -8.93020e+04 1.48849e+06 2.94242e+02 4.38589e+02 Constr. rmsd 2.94660e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41436999 vol min/aver 0.340! load imb.: force 10.0% pme mesh/force 1.085 Step Time 41437000 82874.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46495e+03 2.43840e+04 1.77789e+04 1.74021e+02 3.44563e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60716e+04 -2.14207e+03 -2.58901e+05 5.97916e+02 -1.44126e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49467e+04 -8.91790e+04 1.48859e+06 2.94106e+02 -1.41836e+02 Constr. rmsd 2.92347e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41437999 vol min/aver 0.333! load imb.: force 10.9% pme mesh/force 1.099 Step Time 41438000 82876.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54145e+03 2.46050e+04 1.79691e+04 1.77966e+02 3.45061e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58767e+04 -2.17665e+03 -2.58278e+05 6.36953e+02 -1.43196e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51451e+04 -8.80513e+04 1.48857e+06 2.95168e+02 4.25952e+02 Constr. rmsd 2.96803e-06 DD step 41438999 vol min/aver 0.326 load imb.: force 11.0% pme mesh/force 1.084 Step Time 41439000 82878.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51768e+03 2.42732e+04 1.80526e+04 1.87020e+02 3.51682e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59596e+04 -2.00948e+03 -2.58900e+05 6.27788e+02 -1.43774e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59264e+04 -8.78479e+04 1.48856e+06 2.99350e+02 4.40289e+02 Constr. rmsd 2.97949e-06 DD step 41439999 vol min/aver 0.327 load imb.: force 8.8% pme mesh/force 1.120 Step Time 41440000 82880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24543e+03 2.45176e+04 1.77935e+04 1.78579e+02 3.50198e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60443e+04 -1.66427e+03 -2.59928e+05 5.85813e+02 -1.44725e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56457e+04 -8.90793e+04 1.48866e+06 2.97848e+02 7.09277e+01 Constr. rmsd 3.02433e-06 DD step 41440999 vol min/aver 0.331 load imb.: force 10.8% pme mesh/force 1.070 Step Time 41441000 82882.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59178e+03 2.38977e+04 1.78645e+04 1.83178e+02 3.48984e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61496e+04 -2.07603e+03 -2.59080e+05 5.93196e+02 -1.44386e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44966e+04 -8.98891e+04 1.48870e+06 2.91697e+02 3.39050e+02 Constr. rmsd 2.96220e-06 DD step 41441999 vol min/aver 0.315 load imb.: force 12.8% pme mesh/force 1.121 Step Time 41442000 82884.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42585e+03 2.41119e+04 1.78298e+04 1.65021e+02 3.48007e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61245e+04 -2.01247e+03 -2.59388e+05 5.87429e+02 -1.44676e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52410e+04 -8.94350e+04 1.48873e+06 2.95682e+02 -1.27987e+02 Constr. rmsd 2.89849e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41442999 vol min/aver 0.336! load imb.: force 9.9% pme mesh/force 1.110 Step Time 41443000 82886.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43004e+03 2.44973e+04 1.78280e+04 1.26898e+02 3.41749e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63009e+04 -2.15727e+03 -2.59620e+05 6.33760e+02 -1.44543e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53601e+04 -8.91828e+04 1.48889e+06 2.96319e+02 7.57500e+01 Constr. rmsd 2.91200e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41443999 vol min/aver 0.345! load imb.: force 12.2% pme mesh/force 1.085 Step Time 41444000 82888.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64891e+03 2.44075e+04 1.78542e+04 1.80337e+02 3.37884e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60414e+04 -2.51222e+03 -2.58430e+05 6.07807e+02 -1.43823e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47676e+04 -8.90556e+04 1.48893e+06 2.93148e+02 -4.28989e+02 Constr. rmsd 2.97247e-06 DD step 41444999 vol min/aver 0.343 load imb.: force 14.9% pme mesh/force 1.050 Step Time 41445000 82890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52727e+03 2.46472e+04 1.79556e+04 1.84157e+02 3.42430e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61059e+04 -1.94651e+03 -2.59670e+05 6.05361e+02 -1.44167e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57326e+04 -8.84341e+04 1.48909e+06 2.98313e+02 3.98128e+01 Constr. rmsd 2.92207e-06 DD step 41445999 vol min/aver 0.366 load imb.: force 12.6% pme mesh/force 1.069 Step Time 41446000 82892.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55316e+03 2.45613e+04 1.79036e+04 1.87743e+02 3.32295e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59317e+04 -2.27730e+03 -2.59310e+05 5.84888e+02 -1.44542e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57493e+04 -8.87923e+04 1.48914e+06 2.98402e+02 -6.35106e+02 Constr. rmsd 3.11454e-06 DD step 41446999 vol min/aver 0.343 load imb.: force 12.5% pme mesh/force 1.056 Step Time 41447000 82894.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58199e+03 2.42389e+04 1.80157e+04 1.85364e+02 3.44830e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60550e+04 -2.23541e+03 -2.59029e+05 6.04364e+02 -1.44135e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50611e+04 -8.90735e+04 1.48922e+06 2.94719e+02 -5.60757e+02 Constr. rmsd 3.10242e-06 DD step 41447999 vol min/aver 0.316 load imb.: force 10.1% pme mesh/force 1.085 Step Time 41448000 82896.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60740e+03 2.44198e+04 1.78587e+04 1.64043e+02 3.32218e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59430e+04 -2.48845e+03 -2.58751e+05 6.28027e+02 -1.44296e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51623e+04 -8.91338e+04 1.48923e+06 2.95260e+02 -4.41311e+02 Constr. rmsd 3.05441e-06 DD step 41448999 vol min/aver 0.335 load imb.: force 11.4% pme mesh/force 1.112 Step Time 41449000 82898.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56644e+03 2.44937e+04 1.77941e+04 1.70250e+02 3.46956e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60565e+04 -2.02080e+03 -2.58667e+05 5.61458e+02 -1.43575e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55372e+04 -8.80383e+04 1.48918e+06 2.97267e+02 -3.98490e+01 Constr. rmsd 2.99074e-06 DD step 41449999 vol min/aver 0.307 load imb.: force 10.8% pme mesh/force 1.073 Step Time 41450000 82900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45234e+03 2.43342e+04 1.78293e+04 1.90320e+02 3.39499e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61210e+04 -2.63483e+03 -2.58709e+05 6.21162e+02 -1.44400e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50942e+04 -8.93060e+04 1.48921e+06 2.94896e+02 -5.37401e+01 Constr. rmsd 3.02429e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41450999 vol min/aver 0.323! load imb.: force 11.1% pme mesh/force 1.079 Step Time 41451000 82902.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53417e+03 2.45611e+04 1.78254e+04 1.68723e+02 3.29958e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60710e+04 -2.86710e+03 -2.58552e+05 6.08146e+02 -1.44351e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57916e+04 -8.85591e+04 1.48942e+06 2.98629e+02 -1.28803e+01 Constr. rmsd 3.06361e-06 DD step 41451999 vol min/aver 0.306 load imb.: force 9.5% pme mesh/force 1.118 Step Time 41452000 82904.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51966e+03 2.44507e+04 1.78794e+04 1.90192e+02 3.48440e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59138e+04 -2.20386e+03 -2.58646e+05 5.71759e+02 -1.43840e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62649e+04 -8.75756e+04 1.48935e+06 3.01162e+02 9.11214e+00 Constr. rmsd 2.95989e-06 DD step 41452999 vol min/aver 0.304 load imb.: force 13.0% pme mesh/force 1.080 Step Time 41453000 82906.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46543e+03 2.39552e+04 1.79365e+04 1.72750e+02 3.38810e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57950e+04 -2.91881e+03 -2.58237e+05 5.66637e+02 -1.44876e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57877e+04 -8.90882e+04 1.48942e+06 2.98608e+02 5.36300e+00 Constr. rmsd 3.02037e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41453999 vol min/aver 0.297! load imb.: force 12.5% pme mesh/force 1.109 Step Time 41454000 82908.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53477e+03 2.42380e+04 1.78030e+04 1.64235e+02 3.41677e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58690e+04 -2.26042e+03 -2.59351e+05 5.82165e+02 -1.45003e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52196e+04 -8.97838e+04 1.48958e+06 2.95567e+02 3.47971e+02 Constr. rmsd 2.97937e-06 DD step 41454999 vol min/aver 0.276 load imb.: force 9.3% pme mesh/force 1.084 Step Time 41455000 82910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51015e+03 2.39907e+04 1.76458e+04 1.71374e+02 3.31170e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58473e+04 -2.21213e+03 -2.59783e+05 6.01922e+02 -1.45916e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41625e+04 -9.17535e+04 1.48966e+06 2.89909e+02 -3.15215e+02 Constr. rmsd 2.97701e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41455999 vol min/aver 0.295! load imb.: force 10.6% pme mesh/force 1.140 Step Time 41456000 82912.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.11005e+03 2.40079e+04 1.77851e+04 1.78936e+02 3.48658e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62220e+04 -2.23073e+03 -2.60905e+05 6.03444e+02 -1.46741e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49425e+04 -9.17989e+04 1.48975e+06 2.94084e+02 4.87557e+02 Constr. rmsd 2.93437e-06 DD step 41456999 vol min/aver 0.289 load imb.: force 11.2% pme mesh/force 1.086 Step Time 41457000 82914.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.17118e+03 2.40665e+04 1.77066e+04 1.50977e+02 3.37719e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59216e+04 -2.65564e+03 -2.59673e+05 6.16328e+02 -1.46319e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47368e+04 -9.15820e+04 1.48984e+06 2.92983e+02 2.90080e+01 Constr. rmsd 2.97846e-06 DD step 41457999 vol min/aver 0.285 load imb.: force 10.7% pme mesh/force 1.087 Step Time 41458000 82916.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45192e+03 2.44014e+04 1.77358e+04 1.45065e+02 3.40232e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59434e+04 -2.22187e+03 -2.59157e+05 6.06754e+02 -1.44692e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44536e+04 -9.02387e+04 1.48990e+06 2.91467e+02 3.89576e+02 Constr. rmsd 3.02813e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41458999 vol min/aver 0.288! load imb.: force 10.1% pme mesh/force 1.101 Step Time 41459000 82918.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50561e+03 2.38184e+04 1.78754e+04 1.94302e+02 3.48357e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58876e+04 -2.46152e+03 -2.59087e+05 6.91124e+02 -1.45092e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52227e+04 -8.98697e+04 1.48981e+06 2.95583e+02 -1.83762e+02 Constr. rmsd 3.16527e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41459999 vol min/aver 0.287! load imb.: force 9.1% pme mesh/force 1.122 Step Time 41460000 82920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40588e+03 2.37778e+04 1.78360e+04 2.09878e+02 3.39206e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58172e+04 -2.02857e+03 -2.58910e+05 6.14194e+02 -1.44885e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51248e+04 -8.97604e+04 1.48981e+06 2.95060e+02 2.17760e+02 Constr. rmsd 3.06061e-06 DD step 41460999 vol min/aver 0.307 load imb.: force 9.4% pme mesh/force 1.090 Step Time 41461000 82922.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60651e+03 2.36845e+04 1.79213e+04 1.98930e+02 3.44684e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60945e+04 -2.23299e+03 -2.59029e+05 6.32387e+02 -1.44677e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60072e+04 -8.86696e+04 1.48966e+06 2.99783e+02 -7.19477e-02 Constr. rmsd 3.10823e-06 DD step 41461999 vol min/aver 0.314 load imb.: force 9.0% pme mesh/force 1.067 Step Time 41462000 82924.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42490e+03 2.44471e+04 1.79664e+04 1.94551e+02 3.50411e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59289e+04 -2.09144e+03 -2.59124e+05 6.06104e+02 -1.44143e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54015e+04 -8.87420e+04 1.48968e+06 2.96540e+02 -2.62793e+01 Constr. rmsd 2.94228e-06 DD step 41462999 vol min/aver 0.311 load imb.: force 9.6% pme mesh/force 1.036 Step Time 41463000 82926.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45010e+03 2.43185e+04 1.78979e+04 1.82808e+02 3.34744e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57436e+04 -2.45974e+03 -2.58684e+05 6.59465e+02 -1.44544e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52023e+04 -8.93419e+04 1.48985e+06 2.95474e+02 -3.76190e+02 Constr. rmsd 3.12357e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41463999 vol min/aver 0.317! load imb.: force 8.3% pme mesh/force 1.080 Step Time 41464000 82928.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57917e+03 2.40092e+04 1.76815e+04 1.77608e+02 3.34345e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60191e+04 -2.85421e+03 -2.58919e+05 5.97039e+02 -1.45366e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51656e+04 -9.02007e+04 1.48991e+06 2.95278e+02 -3.19533e+01 Constr. rmsd 2.88736e-06 DD step 41464999 vol min/aver 0.333 load imb.: force 12.9% pme mesh/force 1.053 Step Time 41465000 82930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38635e+03 2.40754e+04 1.78689e+04 1.92403e+02 3.42286e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60544e+04 -2.24012e+03 -2.59136e+05 5.97128e+02 -1.44779e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55446e+04 -8.92344e+04 1.48984e+06 2.97307e+02 3.05816e+02 Constr. rmsd 2.91307e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41465999 vol min/aver 0.340! load imb.: force 11.6% pme mesh/force 1.039 Step Time 41466000 82932.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42788e+03 2.47645e+04 1.79938e+04 1.61529e+02 3.36505e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61243e+04 -2.78045e+03 -2.58808e+05 5.98162e+02 -1.44153e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48112e+04 -8.93420e+04 1.48991e+06 2.93381e+02 -2.31623e+02 Constr. rmsd 3.00494e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41466999 vol min/aver 0.337! load imb.: force 9.2% pme mesh/force 1.099 Step Time 41467000 82934.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60398e+03 2.44078e+04 1.78928e+04 2.11076e+02 3.38684e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58736e+04 -2.66376e+03 -2.58012e+05 5.69532e+02 -1.43730e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53557e+04 -8.83747e+04 1.48994e+06 2.96296e+02 -9.86122e+01 Constr. rmsd 2.96769e-06 DD step 41467999 vol min/aver 0.336 load imb.: force 10.1% pme mesh/force 1.040 Step Time 41468000 82936.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50078e+03 2.46381e+04 1.78271e+04 2.13020e+02 3.46791e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59423e+04 -2.49096e+03 -2.58222e+05 6.04789e+02 -1.43519e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55391e+04 -8.79800e+04 1.48989e+06 2.97277e+02 -1.75983e+02 Constr. rmsd 3.01568e-06 DD step 41468999 vol min/aver 0.324 load imb.: force 8.9% pme mesh/force 1.072 Step Time 41469000 82938.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52355e+03 2.43202e+04 1.79388e+04 1.62636e+02 3.34380e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60742e+04 -3.19200e+03 -2.58059e+05 6.26269e+02 -1.44262e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56309e+04 -8.86309e+04 1.49003e+06 2.97769e+02 -3.62124e+02 Constr. rmsd 3.09155e-06 DD step 41469999 vol min/aver 0.315 load imb.: force 13.2% pme mesh/force 1.053 Step Time 41470000 82940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48438e+03 2.45856e+04 1.78166e+04 1.53920e+02 3.31289e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59347e+04 -2.11657e+03 -2.59670e+05 6.14752e+02 -1.44883e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57816e+04 -8.91017e+04 1.49020e+06 2.98575e+02 2.03170e+02 Constr. rmsd 2.92617e-06 DD step 41470999 vol min/aver 0.337 load imb.: force 7.9% pme mesh/force 1.055 Step Time 41471000 82942.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61507e+03 2.46247e+04 1.77498e+04 1.76916e+02 3.42357e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60324e+04 -2.86193e+03 -2.57972e+05 6.07867e+02 -1.43603e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45262e+04 -8.90769e+04 1.49032e+06 2.91856e+02 2.57440e+02 Constr. rmsd 3.02554e-06 DD step 41471999 vol min/aver 0.341 load imb.: force 9.9% pme mesh/force 1.101 Step Time 41472000 82944.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57658e+03 2.41280e+04 1.77974e+04 2.00834e+02 3.44636e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60694e+04 -2.25868e+03 -2.58881e+05 5.80548e+02 -1.44340e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54056e+04 -8.89347e+04 1.49020e+06 2.96562e+02 -3.19843e+02 Constr. rmsd 2.98239e-06 DD step 41472999 vol min/aver 0.347 load imb.: force 8.7% pme mesh/force 1.088 Step Time 41473000 82946.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.73966e+03 2.43309e+04 1.78163e+04 1.81742e+02 3.40613e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58786e+04 -2.34674e+03 -2.59088e+05 6.21036e+02 -1.44461e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47866e+04 -8.96739e+04 1.49032e+06 2.93250e+02 -2.40134e+02 Constr. rmsd 2.92147e-06 DD step 41473999 vol min/aver 0.352 load imb.: force 10.7% pme mesh/force 1.114 Step Time 41474000 82948.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40122e+03 2.44207e+04 1.77811e+04 1.93923e+02 3.38927e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57497e+04 -2.01926e+03 -2.59241e+05 6.22311e+02 -1.44702e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54096e+04 -8.92926e+04 1.49015e+06 2.96584e+02 1.05807e+02 Constr. rmsd 2.96297e-06 DD step 41474999 vol min/aver 0.312 load imb.: force 12.4% pme mesh/force 1.085 Step Time 41475000 82950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46492e+03 2.46924e+04 1.78701e+04 1.58547e+02 3.53243e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59533e+04 -2.34564e+03 -2.57922e+05 5.93626e+02 -1.43002e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48679e+04 -8.81343e+04 1.49016e+06 2.93684e+02 1.37355e+01 Constr. rmsd 2.89468e-06 DD step 41475999 vol min/aver 0.314 load imb.: force 10.9% pme mesh/force 1.091 Step Time 41476000 82952.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48357e+03 2.43852e+04 1.79242e+04 2.18805e+02 3.47302e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58782e+04 -1.95769e+03 -2.59705e+05 6.47649e+02 -1.44652e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50331e+04 -8.96187e+04 1.49017e+06 2.94569e+02 1.05322e+02 Constr. rmsd 2.92804e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41476999 vol min/aver 0.333! load imb.: force 10.7% pme mesh/force 1.102 Step Time 41477000 82954.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37897e+03 2.43620e+04 1.80789e+04 2.31692e+02 3.49821e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58356e+04 -2.26953e+03 -2.59246e+05 5.94139e+02 -1.44537e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48014e+04 -8.97352e+04 1.49035e+06 2.93328e+02 -1.42703e+02 Constr. rmsd 2.99681e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41477999 vol min/aver 0.343! load imb.: force 8.4% pme mesh/force 1.135 Step Time 41478000 82956.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40288e+03 2.42570e+04 1.77822e+04 1.87603e+02 3.47716e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60858e+04 -1.88110e+03 -2.59830e+05 6.22945e+02 -1.44895e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51703e+04 -8.97247e+04 1.49038e+06 2.95303e+02 2.37810e+02 Constr. rmsd 2.98282e-06 DD step 41478999 vol min/aver 0.348 load imb.: force 8.7% pme mesh/force 1.101 Step Time 41479000 82958.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48500e+03 2.41589e+04 1.79398e+04 1.63426e+02 3.43538e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60404e+04 -2.56260e+03 -2.59795e+05 6.47706e+02 -1.45488e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51339e+04 -9.03536e+04 1.49032e+06 2.95108e+02 1.09780e+02 Constr. rmsd 2.85315e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41479999 vol min/aver 0.330! load imb.: force 13.7% pme mesh/force 1.067 Step Time 41480000 82960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53627e+03 2.43077e+04 1.80222e+04 2.15026e+02 3.49862e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58939e+04 -2.43551e+03 -2.58602e+05 6.51694e+02 -1.43912e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49513e+04 -8.89606e+04 1.49030e+06 2.94131e+02 -1.81960e+02 Constr. rmsd 2.85736e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41480999 vol min/aver 0.348! load imb.: force 9.3% pme mesh/force 1.100 Step Time 41481000 82962.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62607e+03 2.44056e+04 1.78294e+04 1.82593e+02 3.35614e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57862e+04 -2.86671e+03 -2.57620e+05 6.17898e+02 -1.43683e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50622e+04 -8.86204e+04 1.49030e+06 2.94725e+02 -1.54103e+02 Constr. rmsd 3.08468e-06 DD step 41481999 vol min/aver 0.335 load imb.: force 12.6% pme mesh/force 1.072 Step Time 41482000 82964.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47112e+03 2.46883e+04 1.77886e+04 2.03365e+02 3.32185e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58558e+04 -1.88602e+03 -2.58969e+05 6.34602e+02 -1.43891e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56807e+04 -8.82105e+04 1.49039e+06 2.98035e+02 2.55971e+02 Constr. rmsd 2.98401e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 41482999 vol min/aver 0.330! load imb.: force 12.1% pme mesh/force 1.121 Step Time 41483000 82966.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51449e+03 2.43646e+04 1.77179e+04 1.87057e+02 3.41259e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62475e+04 -1.72052e+03 -2.59226e+05 6.03787e+02 -1.43899e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55575e+04 -8.83415e+04 1.49054e+06 2.97376e+02 1.45233e+02 Constr. rmsd 2.97913e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 41483999 vol min/aver 0.335! load imb.: force 11.0% pme mesh/force 1.081 Step Time 41484000 82968.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23615e+03 2.42628e+04 1.78349e+04 2.07934e+02 3.43848e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59964e+04 -3.01858e+03 -2.58208e+05 6.10668e+02 -1.44639e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50401e+04 -8.95993e+04 1.49052e+06 2.94606e+02 -9.00105e+01 Constr. rmsd 3.07961e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 41484999 vol min/aver 0.320! load imb.: force 9.0% pme mesh/force 1.100 Step Time 41485000 82970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36535e+03 2.42279e+04 1.80094e+04 2.01222e+02 3.58409e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61071e+04 -2.38212e+03 -2.58584e+05 6.22793e+02 -1.43849e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54032e+04 -8.84454e+04 1.49055e+06 2.96550e+02 -2.17322e+02 Constr. rmsd 3.02587e-06 DD step 41485999 vol min/aver 0.331 load imb.: force 13.0% pme mesh/force 1.057 Step Time 41486000 82972.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46382e+03 2.40424e+04 1.78349e+04 2.09710e+02 3.42515e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59807e+04 -1.89535e+03 -2.58728e+05 6.44794e+02 -1.44022e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50052e+04 -8.90167e+04 1.49051e+06 2.94419e+02 -4.59529e+02 Constr. rmsd 2.96630e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 41486999 vol min/aver 0.346! load imb.: force 10.1% pme mesh/force 1.076 Step Time 41487000 82974.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.75877e+03 2.44427e+04 1.80924e+04 2.09139e+02 3.35998e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56894e+04 -2.49972e+03 -2.58330e+05 6.46446e+02 -1.43630e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55144e+04 -8.81159e+04 1.49073e+06 2.97145e+02 -5.66572e+02 Constr. rmsd 3.03368e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 41487999 vol min/aver 0.329! load imb.: force 13.1% pme mesh/force 1.105 Step Time 41488000 82976.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56050e+03 2.42115e+04 1.80517e+04 1.81552e+02 3.53207e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61914e+04 -1.47121e+03 -2.59972e+05 5.83714e+02 -1.44131e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55375e+04 -8.85935e+04 1.49066e+06 2.97268e+02 -6.60548e+01 Constr. rmsd 3.02162e-06 DD step 41488999 vol min/aver 0.311 load imb.: force 14.3% pme mesh/force 1.085 Step Time 41489000 82978.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48228e+03 2.43356e+04 1.80647e+04 2.15264e+02 3.29896e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56160e+04 -2.15891e+03 -2.58422e+05 5.97880e+02 -1.43970e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49861e+04 -8.89838e+04 1.49065e+06 2.94317e+02 -2.46222e+02 Constr. rmsd 2.99845e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41489999 vol min/aver 0.323! load imb.: force 9.2% pme mesh/force 1.119 Step Time 41490000 82980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46821e+03 2.38606e+04 1.79278e+04 2.02629e+02 3.42656e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62110e+04 -2.47346e+03 -2.58692e+05 6.08910e+02 -1.44460e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47849e+04 -8.96753e+04 1.49059e+06 2.93240e+02 -1.71393e+02 Constr. rmsd 2.91065e-06 DD step 41490999 vol min/aver 0.341 load imb.: force 11.2% pme mesh/force 1.089 Step Time 41491000 82982.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34007e+03 2.43210e+04 1.79682e+04 1.98400e+02 3.41075e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60033e+04 -2.07565e+03 -2.58863e+05 6.11610e+02 -1.44085e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48614e+04 -8.92237e+04 1.49069e+06 2.93650e+02 -2.03345e+02 Constr. rmsd 2.96065e-06 Writing checkpoint, step 41491500 at Thu Mar 9 19:50:43 2023 DD step 41491999 vol min/aver 0.352 load imb.: force 12.8% pme mesh/force 1.078 Step Time 41492000 82984.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49892e+03 2.43790e+04 1.76319e+04 1.64957e+02 3.42785e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60668e+04 -2.97667e+03 -2.58432e+05 6.11546e+02 -1.44628e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54448e+04 -8.91830e+04 1.49077e+06 2.96772e+02 -3.00070e+01 Constr. rmsd 2.90035e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41492999 vol min/aver 0.333! load imb.: force 7.9% pme mesh/force 1.063 Step Time 41493000 82986.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42414e+03 2.45189e+04 1.76841e+04 1.50080e+02 3.39324e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60949e+04 -2.80287e+03 -2.57626e+05 6.13416e+02 -1.43550e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57160e+04 -8.78344e+04 1.49077e+06 2.98224e+02 -6.00824e+01 Constr. rmsd 2.92529e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41493999 vol min/aver 0.357! load imb.: force 9.1% pme mesh/force 1.062 Step Time 41494000 82988.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.78851e+03 2.40912e+04 1.80640e+04 1.65038e+02 3.46297e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61789e+04 -2.28806e+03 -2.58219e+05 6.00151e+02 -1.43157e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52401e+04 -8.79166e+04 1.49088e+06 2.95677e+02 2.23335e+01 Constr. rmsd 3.02870e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41494999 vol min/aver 0.359! load imb.: force 10.1% pme mesh/force 1.049 Step Time 41495000 82990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52285e+03 2.43868e+04 1.77989e+04 1.72385e+02 3.47836e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59928e+04 -2.60797e+03 -2.58206e+05 6.52458e+02 -1.43809e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55704e+04 -8.82388e+04 1.49110e+06 2.97445e+02 3.65386e+02 Constr. rmsd 3.12631e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41495999 vol min/aver 0.338! load imb.: force 9.4% pme mesh/force 1.092 Step Time 41496000 82992.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53954e+03 2.42643e+04 1.78082e+04 1.51260e+02 3.47195e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60973e+04 -1.80272e+03 -2.59113e+05 6.08627e+02 -1.43974e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58498e+04 -8.81244e+04 1.49119e+06 2.98940e+02 3.57789e+02 Constr. rmsd 3.18240e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41496999 vol min/aver 0.359! load imb.: force 9.1% pme mesh/force 1.116 Step Time 41497000 82994.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31691e+03 2.40330e+04 1.77753e+04 1.59521e+02 3.47574e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63002e+04 -2.41228e+03 -2.59085e+05 6.21058e+02 -1.44815e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53462e+04 -8.94692e+04 1.49107e+06 2.96245e+02 1.96188e+02 Constr. rmsd 3.11698e-06 DD step 41497999 vol min/aver 0.354 load imb.: force 8.0% pme mesh/force 1.090 Step Time 41498000 82996.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57444e+03 2.49802e+04 1.79560e+04 1.77479e+02 3.31709e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59985e+04 -2.39729e+03 -2.58806e+05 6.04818e+02 -1.43595e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54000e+04 -8.81948e+04 1.49132e+06 2.96532e+02 -5.00974e+02 Constr. rmsd 3.08468e-06 DD step 41498999 vol min/aver 0.360 load imb.: force 10.3% pme mesh/force 1.099 Step Time 41499000 82998.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46805e+03 2.41519e+04 1.78547e+04 1.95879e+02 3.52047e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62319e+04 -2.13437e+03 -2.59562e+05 5.90539e+02 -1.44683e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53403e+04 -8.93431e+04 1.49135e+06 2.96213e+02 5.51904e+02 Constr. rmsd 3.07502e-06 DD step 41499999 vol min/aver 0.365 load imb.: force 9.4% pme mesh/force 1.089 Step Time 41500000 83000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45003e+03 2.43284e+04 1.80804e+04 1.92956e+02 3.41815e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62588e+04 -2.28379e+03 -2.59520e+05 6.04384e+02 -1.44471e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50660e+04 -8.94050e+04 1.49140e+06 2.94745e+02 -3.04518e+02 Constr. rmsd 3.01404e-06 DD step 41500999 vol min/aver 0.357 load imb.: force 10.1% pme mesh/force 1.058 Step Time 41501000 83002.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71942e+03 2.40631e+04 1.80356e+04 1.88845e+02 3.37629e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60571e+04 -2.41119e+03 -2.58718e+05 6.18880e+02 -1.44070e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47318e+04 -8.93385e+04 1.49143e+06 2.92956e+02 -2.28322e+02 Constr. rmsd 2.97240e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41501999 vol min/aver 0.373! load imb.: force 8.1% pme mesh/force 1.092 Step Time 41502000 83004.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46825e+03 2.45654e+04 1.78230e+04 1.70910e+02 3.38947e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60005e+04 -2.64241e+03 -2.59158e+05 5.97584e+02 -1.44786e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60234e+04 -8.87622e+04 1.49149e+06 2.99869e+02 -5.02334e+02 Constr. rmsd 3.07398e-06 DD step 41502999 vol min/aver 0.353 load imb.: force 10.2% pme mesh/force 1.103 Step Time 41503000 83006.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68776e+03 2.40602e+04 1.79474e+04 1.81576e+02 3.43472e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60710e+04 -2.42304e+03 -2.58867e+05 6.31405e+02 -1.44276e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52929e+04 -8.89828e+04 1.49140e+06 2.95960e+02 -2.65375e+02 Constr. rmsd 2.91140e-06 DD step 41503999 vol min/aver 0.337 load imb.: force 10.3% pme mesh/force 1.069 Step Time 41504000 83008.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56867e+03 2.42664e+04 1.78385e+04 1.83597e+02 3.45459e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61027e+04 -3.13897e+03 -2.58088e+05 6.46365e+02 -1.44166e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57294e+04 -8.84363e+04 1.49145e+06 2.98296e+02 -4.27340e+02 Constr. rmsd 3.14766e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41504999 vol min/aver 0.338! load imb.: force 9.3% pme mesh/force 1.085 Step Time 41505000 83010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57406e+03 2.45634e+04 1.78235e+04 2.16054e+02 3.37859e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58935e+04 -1.39423e+03 -2.58809e+05 6.48271e+02 -1.43106e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55459e+04 -8.75599e+04 1.49144e+06 2.97313e+02 -1.07426e+02 Constr. rmsd 2.95338e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41505999 vol min/aver 0.337! load imb.: force 13.2% pme mesh/force 1.079 Step Time 41506000 83012.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44728e+03 2.47561e+04 1.79349e+04 1.78746e+02 3.36446e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60401e+04 -2.35114e+03 -2.59241e+05 6.20857e+02 -1.44249e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54612e+04 -8.87881e+04 1.49133e+06 2.96860e+02 -3.82623e+02 Constr. rmsd 3.17550e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41506999 vol min/aver 0.360! load imb.: force 10.6% pme mesh/force 1.069 Step Time 41507000 83014.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53575e+03 2.45200e+04 1.78493e+04 1.89677e+02 3.50110e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62213e+04 -1.91739e+03 -2.59565e+05 6.25285e+02 -1.44040e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47562e+04 -8.92840e+04 1.49154e+06 2.93087e+02 1.29299e+02 Constr. rmsd 3.08707e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41507999 vol min/aver 0.382! load imb.: force 9.2% pme mesh/force 1.088 Step Time 41508000 83016.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48082e+03 2.41723e+04 1.76453e+04 1.67656e+02 3.46779e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60239e+04 -1.87029e+03 -2.59515e+05 5.98074e+02 -1.44829e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45257e+04 -9.03037e+04 1.49150e+06 2.91853e+02 1.06687e+02 Constr. rmsd 3.00843e-06 DD step 41508999 vol min/aver 0.352 load imb.: force 9.7% pme mesh/force 1.065 Step Time 41509000 83018.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51185e+03 2.40663e+04 1.78815e+04 1.80432e+02 3.47717e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59677e+04 -1.99948e+03 -2.58827e+05 5.87909e+02 -1.44153e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51905e+04 -8.89629e+04 1.49141e+06 2.95411e+02 2.20301e+02 Constr. rmsd 2.99874e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41509999 vol min/aver 0.358! load imb.: force 9.1% pme mesh/force 1.105 Step Time 41510000 83020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58879e+03 2.42057e+04 1.76688e+04 1.62611e+02 3.40838e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60923e+04 -2.50493e+03 -2.58470e+05 6.39288e+02 -1.44209e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53036e+04 -8.89058e+04 1.49149e+06 2.96017e+02 -6.27381e+02 Constr. rmsd 3.03096e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41510999 vol min/aver 0.363! load imb.: force 10.5% pme mesh/force 1.100 Step Time 41511000 83022.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44233e+03 2.45615e+04 1.78513e+04 1.66575e+02 3.55842e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60214e+04 -2.80641e+03 -2.58261e+05 6.51823e+02 -1.43814e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62057e+04 -8.76080e+04 1.49148e+06 3.00845e+02 1.41799e+02 Constr. rmsd 2.96814e-06 DD step 41511999 vol min/aver 0.352 load imb.: force 11.2% pme mesh/force 1.065 Step Time 41512000 83024.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60101e+03 2.46473e+04 1.77980e+04 1.77660e+02 3.47910e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57657e+04 -2.11706e+03 -2.58759e+05 6.08426e+02 -1.43799e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58781e+04 -8.79213e+04 1.49170e+06 2.99092e+02 -2.41375e+02 Constr. rmsd 2.99364e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41512999 vol min/aver 0.378! load imb.: force 9.2% pme mesh/force 1.110 Step Time 41513000 83026.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58928e+03 2.48207e+04 1.77848e+04 1.58247e+02 3.43457e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60085e+04 -2.13799e+03 -2.59470e+05 6.29397e+02 -1.44183e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48956e+04 -8.92870e+04 1.49190e+06 2.93833e+02 9.50759e+01 Constr. rmsd 2.93804e-06 DD step 41513999 vol min/aver 0.372 load imb.: force 8.8% pme mesh/force 1.059 Step Time 41514000 83028.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66194e+03 2.41002e+04 1.77751e+04 1.84401e+02 3.46489e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58208e+04 -2.62494e+03 -2.58994e+05 6.04670e+02 -1.45007e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53797e+04 -8.96276e+04 1.49191e+06 2.96424e+02 -4.33564e+01 Constr. rmsd 2.94593e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41514999 vol min/aver 0.369! load imb.: force 10.0% pme mesh/force 1.091 Step Time 41515000 83030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54745e+03 2.40829e+04 1.78153e+04 1.67654e+02 3.47459e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60956e+04 -2.09635e+03 -2.60183e+05 6.34376e+02 -1.45462e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50792e+04 -9.03827e+04 1.49201e+06 2.94816e+02 -2.62105e+01 Constr. rmsd 2.88312e-06 DD step 41515999 vol min/aver 0.370 load imb.: force 11.4% pme mesh/force 1.082 Step Time 41516000 83032.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39656e+03 2.41511e+04 1.77536e+04 2.21163e+02 3.45330e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59944e+04 -2.50068e+03 -2.58673e+05 5.90646e+02 -1.44613e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48652e+04 -8.97475e+04 1.49192e+06 2.93670e+02 -2.95223e+01 Constr. rmsd 3.06875e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41516999 vol min/aver 0.374! load imb.: force 12.9% pme mesh/force 1.029 Step Time 41517000 83034.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47055e+03 2.45021e+04 1.77249e+04 1.70821e+02 3.33581e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58217e+04 -2.07328e+03 -2.59131e+05 6.26313e+02 -1.44552e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52249e+04 -8.93269e+04 1.49189e+06 2.95595e+02 1.89123e+02 Constr. rmsd 2.96569e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41517999 vol min/aver 0.369! load imb.: force 9.6% pme mesh/force 1.109 Step Time 41518000 83036.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46820e+03 2.40745e+04 1.77420e+04 2.28155e+02 3.46454e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61854e+04 -2.29361e+03 -2.59568e+05 6.37531e+02 -1.45062e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48817e+04 -9.01800e+04 1.49189e+06 2.93758e+02 1.40481e+02 Constr. rmsd 3.00856e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41518999 vol min/aver 0.353! load imb.: force 10.7% pme mesh/force 1.058 Step Time 41519000 83038.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36388e+03 2.44712e+04 1.76934e+04 1.93077e+02 3.38397e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60209e+04 -2.28317e+03 -2.59104e+05 6.24864e+02 -1.44636e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54068e+04 -8.92295e+04 1.49205e+06 2.96569e+02 3.04264e+02 Constr. rmsd 2.99419e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41519999 vol min/aver 0.378! load imb.: force 8.3% pme mesh/force 1.118 Step Time 41520000 83040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63106e+03 2.45103e+04 1.78389e+04 1.79731e+02 3.46329e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60613e+04 -2.42342e+03 -2.59487e+05 6.03260e+02 -1.44622e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52675e+04 -8.93550e+04 1.49214e+06 2.95823e+02 -1.96793e+02 Constr. rmsd 3.05572e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41520999 vol min/aver 0.385! load imb.: force 12.6% pme mesh/force 1.075 Step Time 41521000 83042.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48384e+03 2.41199e+04 1.78409e+04 1.78320e+02 3.38100e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62033e+04 -1.93157e+03 -2.59640e+05 5.90550e+02 -1.44773e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59076e+04 -8.88658e+04 1.49213e+06 2.99250e+02 5.99497e+02 Constr. rmsd 3.06563e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41521999 vol min/aver 0.367! load imb.: force 13.9% pme mesh/force 1.036 Step Time 41522000 83044.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52845e+03 2.46774e+04 1.78272e+04 1.79305e+02 3.39802e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62313e+04 -2.62028e+03 -2.58514e+05 6.01968e+02 -1.43691e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59677e+04 -8.77231e+04 1.49218e+06 2.99571e+02 4.18064e+02 Constr. rmsd 3.18396e-06 DD step 41522999 vol min/aver 0.397 load imb.: force 11.1% pme mesh/force 1.037 Step Time 41523000 83046.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51678e+03 2.46794e+04 1.78749e+04 1.76784e+02 3.41437e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61373e+04 -2.36710e+03 -2.59158e+05 6.59484e+02 -1.44066e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61039e+04 -8.79618e+04 1.49228e+06 3.00300e+02 -3.82142e+01 Constr. rmsd 3.04832e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41523999 vol min/aver 0.355! load imb.: force 11.5% pme mesh/force 1.050 Step Time 41524000 83048.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59777e+03 2.41924e+04 1.77430e+04 1.64477e+02 3.42975e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62787e+04 -2.34905e+03 -2.59173e+05 6.44693e+02 -1.44471e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57644e+04 -8.87065e+04 1.49235e+06 2.98483e+02 -4.21853e+01 Constr. rmsd 3.05444e-06 DD step 41524999 vol min/aver 0.328 load imb.: force 9.7% pme mesh/force 1.062 Step Time 41525000 83050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47984e+03 2.40005e+04 1.76718e+04 1.89726e+02 3.37399e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61717e+04 -2.45707e+03 -2.58796e+05 5.74537e+02 -1.44791e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54916e+04 -8.92992e+04 1.49241e+06 2.97023e+02 2.49458e+02 Constr. rmsd 3.19085e-06 DD step 41525999 vol min/aver 0.321 load imb.: force 12.7% pme mesh/force 1.067 Step Time 41526000 83052.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57426e+03 2.41279e+04 1.77491e+04 1.76824e+02 3.33547e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60788e+04 -3.05902e+03 -2.58866e+05 5.99596e+02 -1.45283e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50537e+04 -9.02295e+04 1.49248e+06 2.94679e+02 -4.34059e+02 Constr. rmsd 2.98999e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41526999 vol min/aver 0.338! load imb.: force 12.5% pme mesh/force 1.034 Step Time 41527000 83054.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50781e+03 2.43521e+04 1.77301e+04 2.10743e+02 3.42656e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61122e+04 -2.02689e+03 -2.59136e+05 6.15404e+02 -1.44208e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49781e+04 -8.92304e+04 1.49237e+06 2.94274e+02 2.32408e+02 Constr. rmsd 2.93852e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41527999 vol min/aver 0.356! load imb.: force 9.3% pme mesh/force 1.085 Step Time 41528000 83056.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44911e+03 2.48762e+04 1.77181e+04 1.53594e+02 3.39621e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62455e+04 -2.82709e+03 -2.58632e+05 6.54488e+02 -1.43966e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45172e+04 -8.94488e+04 1.49249e+06 2.91808e+02 2.47812e+02 Constr. rmsd 2.87227e-06 DD step 41528999 vol min/aver 0.329 load imb.: force 12.4% pme mesh/force 1.058 Step Time 41529000 83058.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37750e+03 2.44144e+04 1.79176e+04 1.84826e+02 3.41243e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59851e+04 -3.13251e+03 -2.58416e+05 5.96720e+02 -1.44660e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50679e+04 -8.95919e+04 1.49249e+06 2.94755e+02 -3.54962e+02 Constr. rmsd 2.94112e-06 DD step 41529999 vol min/aver 0.319 load imb.: force 11.6% pme mesh/force 1.092 Step Time 41530000 83060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53669e+03 2.47205e+04 1.77806e+04 1.83803e+02 3.35768e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62536e+04 -2.42967e+03 -2.59034e+05 6.04039e+02 -1.44027e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51929e+04 -8.88344e+04 1.49258e+06 2.95424e+02 1.75354e+02 Constr. rmsd 2.98386e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41530999 vol min/aver 0.323! load imb.: force 9.4% pme mesh/force 1.061 Step Time 41531000 83062.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50854e+03 2.40806e+04 1.78735e+04 1.77629e+02 3.47840e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61998e+04 -1.55732e+03 -2.59790e+05 6.21559e+02 -1.44407e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47807e+04 -8.96262e+04 1.49247e+06 2.93218e+02 1.59498e+02 Constr. rmsd 2.93765e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41531999 vol min/aver 0.345! load imb.: force 9.9% pme mesh/force 1.048 Step Time 41532000 83064.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49474e+03 2.46258e+04 1.76759e+04 1.71576e+02 3.28043e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61491e+04 -2.34190e+03 -2.58998e+05 6.21942e+02 -1.44321e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56641e+04 -8.86566e+04 1.49257e+06 2.97946e+02 -1.33174e+02 Constr. rmsd 2.92525e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41532999 vol min/aver 0.352! load imb.: force 9.9% pme mesh/force 1.057 Step Time 41533000 83066.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49551e+03 2.43347e+04 1.78157e+04 2.11225e+02 3.38199e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59869e+04 -2.42460e+03 -2.58525e+05 6.10519e+02 -1.44113e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49443e+04 -8.91684e+04 1.49255e+06 2.94093e+02 -4.83930e+02 Constr. rmsd 2.92583e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 41533999 vol min/aver 0.352! load imb.: force 11.0% pme mesh/force 1.074 Step Time 41534000 83068.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63788e+03 2.42199e+04 1.78459e+04 1.77930e+02 3.47316e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62185e+04 -2.46294e+03 -2.59001e+05 6.47694e+02 -1.44243e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51733e+04 -8.90694e+04 1.49262e+06 2.95319e+02 -3.33338e+01 Constr. rmsd 3.00664e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41534999 vol min/aver 0.341! load imb.: force 11.4% pme mesh/force 1.069 Step Time 41535000 83070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37324e+03 2.37870e+04 1.77748e+04 1.67726e+02 3.41430e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62196e+04 -1.82863e+03 -2.60496e+05 5.98915e+02 -1.45989e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51312e+04 -9.08578e+04 1.49261e+06 2.95094e+02 9.90579e+01 Constr. rmsd 2.98565e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41535999 vol min/aver 0.346! load imb.: force 12.0% pme mesh/force 1.043 Step Time 41536000 83072.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42164e+03 2.43319e+04 1.77709e+04 1.60325e+02 3.45415e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59680e+04 -2.26483e+03 -2.59739e+05 5.89075e+02 -1.45308e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51444e+04 -9.01638e+04 1.49275e+06 2.95165e+02 -1.49912e+02 Constr. rmsd 2.85084e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41536999 vol min/aver 0.362! load imb.: force 11.3% pme mesh/force 1.066 Step Time 41537000 83074.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55421e+03 2.42153e+04 1.78184e+04 1.82327e+02 3.44733e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62861e+04 -2.85917e+03 -2.59546e+05 5.98834e+02 -1.45303e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54004e+04 -8.99027e+04 1.49283e+06 2.96535e+02 -4.25480e+02 Constr. rmsd 2.99896e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 41537999 vol min/aver 0.364! load imb.: force 12.6% pme mesh/force 1.087 Step Time 41538000 83076.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56817e+03 2.43556e+04 1.77559e+04 2.06116e+02 3.39486e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61056e+04 -2.10308e+03 -2.59179e+05 6.17593e+02 -1.44278e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49528e+04 -8.93253e+04 1.49267e+06 2.94139e+02 -3.75547e+02 Constr. rmsd 2.87198e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41538999 vol min/aver 0.360! load imb.: force 12.5% pme mesh/force 1.067 Step Time 41539000 83078.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42671e+03 2.41114e+04 1.79614e+04 1.86522e+02 3.54329e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61029e+04 -2.31430e+03 -2.58957e+05 6.24221e+02 -1.44315e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56838e+04 -8.86311e+04 1.49280e+06 2.98052e+02 1.74556e+02 Constr. rmsd 2.96746e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 41539999 vol min/aver 0.372! load imb.: force 10.3% pme mesh/force 1.036 Step Time 41540000 83080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23756e+03 2.43062e+04 1.77726e+04 1.78324e+02 3.44747e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64451e+04 -3.03035e+03 -2.59093e+05 5.96104e+02 -1.45140e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46613e+04 -9.04784e+04 1.49299e+06 2.92579e+02 6.03529e+01 Constr. rmsd 2.91031e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41540999 vol min/aver 0.367! load imb.: force 9.0% pme mesh/force 1.067 Step Time 41541000 83082.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57661e+03 2.45275e+04 1.79871e+04 2.01900e+02 3.39696e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59379e+04 -2.83530e+03 -2.58711e+05 5.97736e+02 -1.44321e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51811e+04 -8.91396e+04 1.49318e+06 2.95361e+02 -1.39018e+02 Constr. rmsd 3.12894e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41541999 vol min/aver 0.344! load imb.: force 9.8% pme mesh/force 1.031 Step Time 41542000 83084.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52008e+03 2.48071e+04 1.78501e+04 1.73714e+02 3.42535e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58564e+04 -2.31631e+03 -2.58706e+05 5.91082e+02 -1.43798e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52195e+04 -8.85789e+04 1.49311e+06 2.95567e+02 5.04635e+02 Constr. rmsd 2.98309e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41542999 vol min/aver 0.355! load imb.: force 11.2% pme mesh/force 1.061 Step Time 41543000 83086.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54609e+03 2.42081e+04 1.79147e+04 1.78394e+02 3.40498e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62197e+04 -2.50893e+03 -2.58497e+05 5.67965e+02 -1.43966e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46097e+04 -8.93559e+04 1.49306e+06 2.92303e+02 3.49383e+01 Constr. rmsd 3.06659e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41543999 vol min/aver 0.361! load imb.: force 9.3% pme mesh/force 1.070 Step Time 41544000 83088.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50094e+03 2.44883e+04 1.81223e+04 2.16848e+02 3.52272e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61784e+04 -2.60827e+03 -2.58287e+05 5.64934e+02 -1.43301e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54078e+04 -8.78935e+04 1.49302e+06 2.96574e+02 -4.79274e+01 Constr. rmsd 2.94366e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41544999 vol min/aver 0.370! load imb.: force 10.0% pme mesh/force 1.065 Step Time 41545000 83090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69958e+03 2.43944e+04 1.79902e+04 2.05992e+02 3.44946e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61905e+04 -2.41884e+03 -2.59033e+05 6.00599e+02 -1.43921e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55055e+04 -8.84154e+04 1.49305e+06 2.97097e+02 1.60502e+02 Constr. rmsd 2.94041e-06 DD step 41545999 vol min/aver 0.381 load imb.: force 9.4% pme mesh/force 1.073 Step Time 41546000 83092.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37390e+03 2.43813e+04 1.78567e+04 1.72769e+02 3.30862e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59592e+04 -2.05244e+03 -2.59104e+05 5.89826e+02 -1.44514e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52236e+04 -8.92904e+04 1.49307e+06 2.95588e+02 2.49494e+02 Constr. rmsd 3.13707e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 41546999 vol min/aver 0.348! load imb.: force 10.9% pme mesh/force 1.079 Step Time 41547000 83094.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67721e+03 2.42567e+04 1.77161e+04 1.75609e+02 3.41966e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58959e+04 -2.08665e+03 -2.59371e+05 6.14676e+02 -1.44701e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55134e+04 -8.91880e+04 1.49314e+06 2.97140e+02 -1.45705e+02 Constr. rmsd 2.98584e-06 DD step 41547999 vol min/aver 0.338 load imb.: force 9.4% pme mesh/force 1.119 Step Time 41548000 83096.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43311e+03 2.41184e+04 1.79290e+04 1.75893e+02 3.61730e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60539e+04 -2.54152e+03 -2.58024e+05 5.71327e+02 -1.43667e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.40802e+04 -8.95869e+04 1.49312e+06 2.89468e+02 -1.74997e+01 Constr. rmsd 3.00186e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41548999 vol min/aver 0.312! load imb.: force 9.3% pme mesh/force 1.085 Step Time 41549000 83098.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65644e+03 2.41320e+04 1.79362e+04 1.76322e+02 3.47159e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62079e+04 -2.48868e+03 -2.58799e+05 5.68384e+02 -1.44138e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51610e+04 -8.89773e+04 1.49309e+06 2.95254e+02 -2.19660e+02 Constr. rmsd 3.01771e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41549999 vol min/aver 0.324! load imb.: force 10.1% pme mesh/force 1.050 Step Time 41550000 83100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46724e+03 2.43354e+04 1.77686e+04 1.80513e+02 3.36260e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60742e+04 -1.76154e+03 -2.59814e+05 6.19712e+02 -1.44767e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46708e+04 -9.00962e+04 1.49320e+06 2.92629e+02 2.53711e+02 Constr. rmsd 2.96028e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 41550999 vol min/aver 0.329! load imb.: force 9.9% pme mesh/force 1.068 Step Time 41551000 83102.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44459e+03 2.45899e+04 1.79440e+04 1.65051e+02 3.32610e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59168e+04 -2.56604e+03 -2.58915e+05 6.35647e+02 -1.44459e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56242e+04 -8.88346e+04 1.49324e+06 2.97733e+02 -4.67962e+02 Constr. rmsd 2.94490e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41551999 vol min/aver 0.340! load imb.: force 9.9% pme mesh/force 1.115 Step Time 41552000 83104.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63333e+03 2.41930e+04 1.77682e+04 1.34126e+02 3.57473e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62935e+04 -2.79321e+03 -2.58785e+05 6.48402e+02 -1.44333e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54152e+04 -8.89180e+04 1.49336e+06 2.96614e+02 5.04293e+00 Constr. rmsd 2.94739e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41552999 vol min/aver 0.335! load imb.: force 13.3% pme mesh/force 1.083 Step Time 41553000 83106.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61110e+03 2.46938e+04 1.77680e+04 1.76464e+02 3.41684e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59389e+04 -2.48683e+03 -2.58916e+05 6.21144e+02 -1.44176e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48309e+04 -8.93455e+04 1.49339e+06 2.93487e+02 -1.33162e+02 Constr. rmsd 3.01047e-06 DD step 41553999 vol min/aver 0.351 load imb.: force 9.7% pme mesh/force 1.093 Step Time 41554000 83108.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55998e+03 2.44332e+04 1.79470e+04 2.19145e+02 3.43685e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59717e+04 -2.47172e+03 -2.58700e+05 5.93325e+02 -1.44011e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55793e+04 -8.84315e+04 1.49341e+06 2.97492e+02 -5.60071e+01 Constr. rmsd 3.06040e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41554999 vol min/aver 0.313! load imb.: force 10.8% pme mesh/force 1.091 Step Time 41555000 83110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63082e+03 2.42481e+04 1.79708e+04 1.86758e+02 3.39185e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59336e+04 -2.23795e+03 -2.59053e+05 6.09901e+02 -1.44319e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51867e+04 -8.91320e+04 1.49337e+06 2.95391e+02 -4.74133e+02 Constr. rmsd 2.99464e-06 DD step 41555999 vol min/aver 0.320 load imb.: force 8.9% pme mesh/force 1.083 Step Time 41556000 83112.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58568e+03 2.43803e+04 1.78573e+04 1.78547e+02 3.43055e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62347e+04 -2.20926e+03 -2.59144e+05 5.69228e+02 -1.44118e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54832e+04 -8.86343e+04 1.49361e+06 2.96978e+02 -1.58789e+02 Constr. rmsd 3.05594e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41556999 vol min/aver 0.322! load imb.: force 8.8% pme mesh/force 1.088 Step Time 41557000 83114.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61199e+03 2.39351e+04 1.78982e+04 1.64381e+02 3.43685e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61506e+04 -1.96305e+03 -2.59563e+05 5.98157e+02 -1.44731e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48361e+04 -8.98945e+04 1.49356e+06 2.93514e+02 1.63305e+02 Constr. rmsd 2.92740e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41557999 vol min/aver 0.342! load imb.: force 9.6% pme mesh/force 1.056 Step Time 41558000 83116.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54313e+03 2.40529e+04 1.77501e+04 1.97124e+02 3.52560e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62483e+04 -2.17387e+03 -2.59650e+05 6.48812e+02 -1.44858e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55307e+04 -8.93277e+04 1.49361e+06 2.97232e+02 1.32434e+02 Constr. rmsd 3.02723e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41558999 vol min/aver 0.369! load imb.: force 11.4% pme mesh/force 1.030 Step Time 41559000 83118.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56738e+03 2.45264e+04 1.79119e+04 1.72506e+02 3.45807e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63273e+04 -2.55311e+03 -2.58796e+05 6.44777e+02 -1.43741e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57087e+04 -8.80325e+04 1.49356e+06 2.98185e+02 7.19065e+00 Constr. rmsd 3.04769e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 41559999 vol min/aver 0.353! load imb.: force 9.6% pme mesh/force 1.074 Step Time 41560000 83120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26089e+03 2.43810e+04 1.77380e+04 1.77514e+02 3.48456e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61774e+04 -2.13608e+03 -2.58705e+05 6.09427e+02 -1.44012e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58539e+04 -8.81582e+04 1.49364e+06 2.98962e+02 7.82638e+02 Constr. rmsd 2.96390e-06 DD step 41560999 vol min/aver 0.354 load imb.: force 8.0% pme mesh/force 1.090 Step Time 41561000 83122.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41827e+03 2.43389e+04 1.78698e+04 1.99725e+02 3.49580e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59829e+04 -1.95692e+03 -2.59493e+05 5.86473e+02 -1.44558e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55906e+04 -8.89677e+04 1.49371e+06 2.97553e+02 7.84761e+01 Constr. rmsd 3.04948e-06 DD step 41561999 vol min/aver 0.344 load imb.: force 8.6% pme mesh/force 1.078 Step Time 41562000 83124.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40485e+03 2.40925e+04 1.78487e+04 1.80759e+02 3.53122e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61971e+04 -2.22709e+03 -2.59264e+05 6.23730e+02 -1.44612e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49742e+04 -8.96382e+04 1.49364e+06 2.94253e+02 5.79715e+01 Constr. rmsd 2.97624e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41562999 vol min/aver 0.329! load imb.: force 9.9% pme mesh/force 1.079 Step Time 41563000 83126.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53869e+03 2.44137e+04 1.78648e+04 1.79895e+02 3.47067e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61590e+04 -3.03290e+03 -2.58398e+05 6.34589e+02 -1.44169e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52214e+04 -8.89480e+04 1.49374e+06 2.95577e+02 3.40021e+01 Constr. rmsd 2.94930e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 41563999 vol min/aver 0.324! load imb.: force 9.8% pme mesh/force 1.075 Step Time 41564000 83128.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40561e+03 2.44447e+04 1.77422e+04 1.85096e+02 3.41837e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60227e+04 -2.36753e+03 -2.59089e+05 6.25431e+02 -1.44613e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56286e+04 -8.89841e+04 1.49387e+06 2.97756e+02 4.60870e+02 Constr. rmsd 3.03434e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41564999 vol min/aver 0.322! load imb.: force 9.5% pme mesh/force 1.077 Step Time 41565000 83130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34978e+03 2.43492e+04 1.77757e+04 1.85215e+02 3.47031e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62492e+04 -2.84328e+03 -2.58624e+05 6.27269e+02 -1.44461e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57829e+04 -8.86778e+04 1.49387e+06 2.98582e+02 -1.39503e+02 Constr. rmsd 2.94745e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41565999 vol min/aver 0.333! load imb.: force 11.6% pme mesh/force 1.079 Step Time 41566000 83132.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62399e+03 2.44523e+04 1.79922e+04 1.96847e+02 3.47240e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58641e+04 -3.13614e+03 -2.58124e+05 6.19646e+02 -1.44039e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47429e+04 -8.92957e+04 1.49392e+06 2.93015e+02 -1.24794e+02 Constr. rmsd 2.90244e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41566999 vol min/aver 0.333! load imb.: force 10.0% pme mesh/force 1.029 Step Time 41567000 83134.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62668e+03 2.44250e+04 1.79445e+04 1.84478e+02 3.49359e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57620e+04 -2.30149e+03 -2.58666e+05 5.90072e+02 -1.43941e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55134e+04 -8.84279e+04 1.49381e+06 2.97139e+02 -6.95895e+01 Constr. rmsd 3.00505e-06 DD step 41567999 vol min/aver 0.350 load imb.: force 9.6% pme mesh/force 1.069 Step Time 41568000 83136.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60820e+03 2.44003e+04 1.78948e+04 1.72341e+02 3.43365e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59661e+04 -2.78488e+03 -2.58246e+05 6.25741e+02 -1.43930e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50704e+04 -8.88591e+04 1.49396e+06 2.94768e+02 -3.07159e+02 Constr. rmsd 3.06484e-06 DD step 41568999 vol min/aver 0.351 load imb.: force 12.3% pme mesh/force 1.077 Step Time 41569000 83138.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54167e+03 2.44247e+04 1.78434e+04 1.84882e+02 3.39790e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59016e+04 -2.81062e+03 -2.58540e+05 6.08198e+02 -1.44449e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42244e+04 -9.02243e+04 1.49383e+06 2.90240e+02 -1.50453e+02 Constr. rmsd 2.91458e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41569999 vol min/aver 0.329! load imb.: force 11.0% pme mesh/force 1.046 Step Time 41570000 83140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49016e+03 2.46036e+04 1.78905e+04 1.74703e+02 3.39932e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59948e+04 -2.08212e+03 -2.59296e+05 6.25691e+02 -1.44199e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47718e+04 -8.94274e+04 1.49389e+06 2.93170e+02 8.82985e+00 Constr. rmsd 2.95051e-06 DD step 41570999 vol min/aver 0.348 load imb.: force 9.4% pme mesh/force 1.030 Step Time 41571000 83142.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29828e+03 2.46347e+04 1.78885e+04 1.77202e+02 3.40855e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61918e+04 -1.83840e+03 -2.59811e+05 6.31037e+02 -1.44420e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54038e+04 -8.90158e+04 1.49400e+06 2.96553e+02 2.71376e+02 Constr. rmsd 3.02828e-06 DD step 41571999 vol min/aver 0.350 load imb.: force 9.2% pme mesh/force 1.072 Step Time 41572000 83144.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53416e+03 2.45615e+04 1.78719e+04 1.93032e+02 3.43801e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59090e+04 -2.43155e+03 -2.58830e+05 6.38807e+02 -1.44116e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52589e+04 -8.88567e+04 1.49398e+06 2.95777e+02 5.03016e+01 Constr. rmsd 2.93074e-06 DD step 41572999 vol min/aver 0.326 load imb.: force 13.0% pme mesh/force 1.063 Step Time 41573000 83146.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43333e+03 2.45412e+04 1.78993e+04 1.66364e+02 3.44617e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58299e+04 -2.80547e+03 -2.58649e+05 6.04019e+02 -1.44534e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55620e+04 -8.89723e+04 1.49398e+06 2.97400e+02 -4.94954e+02 Constr. rmsd 2.99248e-06 DD step 41573999 vol min/aver 0.326 load imb.: force 7.3% pme mesh/force 1.101 Step Time 41574000 83148.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48159e+03 2.42478e+04 1.77916e+04 2.13774e+02 3.42829e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60438e+04 -2.76030e+03 -2.58824e+05 6.04705e+02 -1.44773e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47722e+04 -9.00008e+04 1.49417e+06 2.93172e+02 -1.28564e+02 Constr. rmsd 3.00989e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41574999 vol min/aver 0.328! load imb.: force 7.5% pme mesh/force 1.096 Step Time 41575000 83150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46475e+03 2.42042e+04 1.78397e+04 2.07005e+02 3.40209e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60257e+04 -2.14757e+03 -2.59629e+05 6.17066e+02 -1.45016e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49403e+04 -9.00754e+04 1.49422e+06 2.94072e+02 -3.12391e+02 Constr. rmsd 2.84958e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41575999 vol min/aver 0.359! load imb.: force 8.4% pme mesh/force 1.102 Step Time 41576000 83152.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53218e+03 2.43144e+04 1.80087e+04 1.92143e+02 3.46652e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62302e+04 -3.12381e+03 -2.58158e+05 6.01001e+02 -1.43937e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42298e+04 -8.97074e+04 1.49424e+06 2.90269e+02 -2.15670e+02 Constr. rmsd 2.91304e-06 DD step 41576999 vol min/aver 0.340 load imb.: force 9.7% pme mesh/force 1.110 Step Time 41577000 83154.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50374e+03 2.43999e+04 1.78009e+04 1.88944e+02 3.30714e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60430e+04 -2.31895e+03 -2.59449e+05 5.92664e+02 -1.44932e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46748e+04 -9.02573e+04 1.49406e+06 2.92651e+02 -4.95399e+02 Constr. rmsd 2.91700e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41577999 vol min/aver 0.356! load imb.: force 8.4% pme mesh/force 1.080 Step Time 41578000 83156.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49166e+03 2.42743e+04 1.80507e+04 2.14548e+02 3.50736e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59110e+04 -2.33024e+03 -2.57958e+05 6.24299e+02 -1.43214e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56301e+04 -8.75841e+04 1.49403e+06 2.97764e+02 3.69716e+00 Constr. rmsd 2.99607e-06 DD step 41578999 vol min/aver 0.346 load imb.: force 12.8% pme mesh/force 1.026 Step Time 41579000 83158.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56619e+03 2.43396e+04 1.78388e+04 1.83286e+02 3.42790e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59982e+04 -2.93918e+03 -2.57503e+05 6.32203e+02 -1.43456e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53536e+04 -8.81027e+04 1.49409e+06 2.96284e+02 -4.96060e+02 Constr. rmsd 3.11443e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41579999 vol min/aver 0.348! load imb.: force 11.3% pme mesh/force 1.052 Step Time 41580000 83160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40615e+03 2.43195e+04 1.79127e+04 2.00253e+02 3.49254e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57252e+04 -2.47243e+03 -2.58024e+05 6.15805e+02 -1.43824e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53674e+04 -8.84566e+04 1.49425e+06 2.96358e+02 9.22535e+00 Constr. rmsd 2.90063e-06 DD step 41580999 vol min/aver 0.327 load imb.: force 11.3% pme mesh/force 1.074 Step Time 41581000 83162.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39713e+03 2.42222e+04 1.80071e+04 1.85583e+02 3.48048e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57787e+04 -2.88468e+03 -2.58581e+05 6.21872e+02 -1.44772e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51414e+04 -8.96310e+04 1.49433e+06 2.95149e+02 -4.99366e+01 Constr. rmsd 2.99246e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41581999 vol min/aver 0.334! load imb.: force 10.2% pme mesh/force 1.074 Step Time 41582000 83164.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55384e+03 2.44619e+04 1.79632e+04 1.70563e+02 3.41789e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62514e+04 -2.44466e+03 -2.58213e+05 6.33711e+02 -1.43206e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58423e+04 -8.73632e+04 1.49435e+06 2.98900e+02 1.16935e+02 Constr. rmsd 3.00873e-06 DD step 41582999 vol min/aver 0.356 load imb.: force 12.9% pme mesh/force 1.020 Step Time 41583000 83166.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40919e+03 2.39997e+04 1.78135e+04 2.04192e+02 3.34364e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60100e+04 -2.23945e+03 -2.59140e+05 5.91712e+02 -1.45008e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54245e+04 -8.95832e+04 1.49432e+06 2.96664e+02 -1.95743e+02 Constr. rmsd 3.21683e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41583999 vol min/aver 0.364! load imb.: force 11.7% pme mesh/force 1.092 Step Time 41584000 83168.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37887e+03 2.41851e+04 1.79788e+04 1.69115e+02 3.37873e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59707e+04 -2.04882e+03 -2.59827e+05 6.10954e+02 -1.45203e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53501e+04 -8.98532e+04 1.49443e+06 2.96266e+02 -3.46068e+02 Constr. rmsd 3.00370e-06 DD step 41584999 vol min/aver 0.351 load imb.: force 10.5% pme mesh/force 1.106 Step Time 41585000 83170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50238e+03 2.40502e+04 1.79835e+04 2.08008e+02 3.54341e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59737e+04 -2.66961e+03 -2.58635e+05 6.06553e+02 -1.44437e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50499e+04 -8.93875e+04 1.49456e+06 2.94658e+02 1.86690e+02 Constr. rmsd 3.11388e-06 DD step 41585999 vol min/aver 0.340 load imb.: force 9.1% pme mesh/force 1.117 Step Time 41586000 83172.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55748e+03 2.44010e+04 1.80779e+04 1.66285e+02 3.49338e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59311e+04 -2.66053e+03 -2.58376e+05 6.07196e+02 -1.43802e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55261e+04 -8.82757e+04 1.49465e+06 2.97208e+02 -2.92873e+02 Constr. rmsd 2.98416e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41586999 vol min/aver 0.315! load imb.: force 12.4% pme mesh/force 1.068 Step Time 41587000 83174.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47476e+03 2.40851e+04 1.78460e+04 1.56022e+02 3.59761e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62093e+04 -2.97184e+03 -2.59326e+05 6.30867e+02 -1.45298e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53239e+04 -8.99746e+04 1.49465e+06 2.96125e+02 2.09141e+02 Constr. rmsd 3.03841e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41587999 vol min/aver 0.339! load imb.: force 11.1% pme mesh/force 1.078 Step Time 41588000 83176.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48976e+03 2.40513e+04 1.78608e+04 2.09745e+02 3.55696e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62100e+04 -1.93353e+03 -2.59982e+05 6.07355e+02 -1.44929e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44230e+04 -9.05064e+04 1.49483e+06 2.91303e+02 1.52581e+02 Constr. rmsd 2.85800e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41588999 vol min/aver 0.341! load imb.: force 11.4% pme mesh/force 1.091 Step Time 41589000 83178.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38093e+03 2.40835e+04 1.78358e+04 1.68311e+02 3.36134e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60669e+04 -2.41221e+03 -2.60083e+05 6.57833e+02 -1.45941e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52326e+04 -9.07085e+04 1.49488e+06 2.95637e+02 2.16395e+02 Constr. rmsd 3.08637e-06 DD step 41589999 vol min/aver 0.359 load imb.: force 7.9% pme mesh/force 1.081 Step Time 41590000 83180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52309e+03 2.40856e+04 1.78551e+04 1.71307e+02 3.50305e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63064e+04 -2.30541e+03 -2.58722e+05 6.21342e+02 -1.43961e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50641e+04 -8.88971e+04 1.49500e+06 2.94735e+02 -3.23266e+02 Constr. rmsd 3.04351e-06 DD step 41590999 vol min/aver 0.368 load imb.: force 11.0% pme mesh/force 1.090 Step Time 41591000 83182.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48715e+03 2.42061e+04 1.77409e+04 1.83286e+02 3.40578e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60869e+04 -3.17347e+03 -2.58350e+05 6.13978e+02 -1.44799e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55165e+04 -8.92829e+04 1.49493e+06 2.97156e+02 -2.99761e+02 Constr. rmsd 3.07337e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41591999 vol min/aver 0.344! load imb.: force 7.9% pme mesh/force 1.062 Step Time 41592000 83184.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48227e+03 2.41912e+04 1.77922e+04 1.72220e+02 3.48037e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64840e+04 -2.38860e+03 -2.59425e+05 5.74643e+02 -1.44636e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46375e+04 -8.99989e+04 1.49489e+06 2.92451e+02 3.30347e+02 Constr. rmsd 2.87121e-06 DD step 41592999 vol min/aver 0.335 load imb.: force 9.8% pme mesh/force 1.083 Step Time 41593000 83186.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46232e+03 2.47194e+04 1.77486e+04 1.88713e+02 3.27561e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58986e+04 -2.05997e+03 -2.59014e+05 6.16188e+02 -1.44164e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41920e+04 -8.99723e+04 1.49491e+06 2.90067e+02 7.42636e+01 Constr. rmsd 2.99696e-06 DD step 41593999 vol min/aver 0.303 load imb.: force 14.1% pme mesh/force 1.056 Step Time 41594000 83188.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46375e+03 2.43994e+04 1.79039e+04 1.87632e+02 3.39088e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61900e+04 -2.48310e+03 -2.59162e+05 6.31018e+02 -1.44479e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48013e+04 -8.96772e+04 1.49492e+06 2.93328e+02 -5.85681e+01 Constr. rmsd 2.89289e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41594999 vol min/aver 0.315! load imb.: force 8.9% pme mesh/force 1.099 Step Time 41595000 83190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47241e+03 2.41831e+04 1.76798e+04 2.00730e+02 3.41264e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60799e+04 -2.47829e+03 -2.59126e+05 6.36141e+02 -1.44939e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45591e+04 -9.03801e+04 1.49500e+06 2.92032e+02 9.31584e+01 Constr. rmsd 2.98337e-06 DD step 41595999 vol min/aver 0.338 load imb.: force 10.1% pme mesh/force 1.096 Step Time 41596000 83192.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40387e+03 2.40574e+04 1.77043e+04 1.95481e+02 3.41222e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62629e+04 -2.80981e+03 -2.60254e+05 5.46656e+02 -1.46481e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46438e+04 -9.18374e+04 1.49493e+06 2.92485e+02 -2.69602e+02 Constr. rmsd 2.86418e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41596999 vol min/aver 0.332! load imb.: force 11.8% pme mesh/force 1.072 Step Time 41597000 83194.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56486e+03 2.39314e+04 1.77524e+04 2.11769e+02 3.28427e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61942e+04 -2.10274e+03 -2.60011e+05 5.92057e+02 -1.45583e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46935e+04 -9.08896e+04 1.49497e+06 2.92751e+02 -1.24674e+02 Constr. rmsd 3.04667e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41597999 vol min/aver 0.363! load imb.: force 11.0% pme mesh/force 1.087 Step Time 41598000 83196.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59876e+03 2.46062e+04 1.77794e+04 1.55354e+02 3.39589e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61192e+04 -1.80820e+03 -2.59829e+05 6.62689e+02 -1.44320e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41646e+04 -9.01554e+04 1.49517e+06 2.89920e+02 -7.93920e+01 Constr. rmsd 3.03493e-06 DD step 41598999 vol min/aver 0.312 load imb.: force 10.8% pme mesh/force 1.061 Step Time 41599000 83198.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34038e+03 2.45265e+04 1.78877e+04 1.62695e+02 3.40203e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61909e+04 -2.43071e+03 -2.59814e+05 5.97048e+02 -1.45137e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49555e+04 -9.01819e+04 1.49515e+06 2.94154e+02 -2.89186e+02 Constr. rmsd 3.07218e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41599999 vol min/aver 0.323! load imb.: force 12.3% pme mesh/force 1.045 Step Time 41600000 83200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.18231e+03 2.48150e+04 1.78428e+04 1.63988e+02 3.42346e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60696e+04 -1.95447e+03 -2.59743e+05 6.35816e+02 -1.44564e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50643e+04 -8.95001e+04 1.49514e+06 2.94736e+02 3.59873e+02 Constr. rmsd 3.02993e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41600999 vol min/aver 0.323! load imb.: force 10.7% pme mesh/force 1.106 Step Time 41601000 83202.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61062e+03 2.41444e+04 1.77724e+04 2.06813e+02 3.42156e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61418e+04 -2.95078e+03 -2.57869e+05 6.44228e+02 -1.43878e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50113e+04 -8.88667e+04 1.49512e+06 2.94452e+02 -1.62222e+02 Constr. rmsd 3.01727e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41601999 vol min/aver 0.304! load imb.: force 11.4% pme mesh/force 1.079 Step Time 41602000 83204.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58906e+03 2.42480e+04 1.79942e+04 1.93154e+02 3.36945e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59914e+04 -2.15896e+03 -2.59108e+05 6.48569e+02 -1.44234e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52926e+04 -8.89410e+04 1.49504e+06 2.95958e+02 -4.26342e+02 Constr. rmsd 3.13187e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41602999 vol min/aver 0.318! load imb.: force 10.0% pme mesh/force 1.073 Step Time 41603000 83206.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66300e+03 2.44741e+04 1.79218e+04 1.79156e+02 3.44367e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59801e+04 -2.37820e+03 -2.58875e+05 6.26456e+02 -1.43965e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51412e+04 -8.88234e+04 1.49521e+06 2.95148e+02 1.92875e+02 Constr. rmsd 3.13242e-06 DD step 41603999 vol min/aver 0.298 load imb.: force 11.9% pme mesh/force 1.131 Step Time 41604000 83208.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61008e+03 2.44452e+04 1.79514e+04 2.04494e+02 3.38817e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59582e+04 -2.33378e+03 -2.59041e+05 6.53694e+02 -1.44164e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54896e+04 -8.86740e+04 1.49529e+06 2.97012e+02 -2.23468e+02 Constr. rmsd 2.98750e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41604999 vol min/aver 0.305! load imb.: force 15.0% pme mesh/force 1.103 Step Time 41605000 83210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42625e+03 2.43741e+04 1.76865e+04 2.05172e+02 3.32196e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60523e+04 -2.63546e+03 -2.58672e+05 6.13429e+02 -1.44628e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58473e+04 -8.87804e+04 1.49541e+06 2.98927e+02 -5.27711e+02 Constr. rmsd 3.00932e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 41605999 vol min/aver 0.319! load imb.: force 9.9% pme mesh/force 1.132 Step Time 41606000 83212.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43178e+03 2.43514e+04 1.76883e+04 1.89380e+02 3.39135e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58834e+04 -2.54017e+03 -2.58925e+05 5.87110e+02 -1.44943e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53559e+04 -8.95869e+04 1.49548e+06 2.96297e+02 -2.96422e+02 Constr. rmsd 3.10148e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41606999 vol min/aver 0.323! load imb.: force 11.1% pme mesh/force 1.056 Step Time 41607000 83214.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40915e+03 2.40836e+04 1.75830e+04 1.78104e+02 3.35442e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60729e+04 -2.04599e+03 -2.59408e+05 6.45461e+02 -1.45128e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50723e+04 -9.00555e+04 1.49546e+06 2.94779e+02 -1.60694e+02 Constr. rmsd 3.02017e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41607999 vol min/aver 0.340! load imb.: force 10.3% pme mesh/force 1.039 Step Time 41608000 83216.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55754e+03 2.44531e+04 1.78724e+04 2.50919e+02 3.34802e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59351e+04 -1.71960e+03 -2.60001e+05 6.17393e+02 -1.44686e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51451e+04 -8.95405e+04 1.49565e+06 2.95168e+02 1.76833e+02 Constr. rmsd 2.98681e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41608999 vol min/aver 0.345! load imb.: force 8.4% pme mesh/force 1.088 Step Time 41609000 83218.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52081e+03 2.42035e+04 1.77935e+04 1.78093e+02 3.48393e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60413e+04 -1.76073e+03 -2.60134e+05 6.00677e+02 -1.45073e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51758e+04 -8.98973e+04 1.49563e+06 2.95332e+02 9.48995e+01 Constr. rmsd 2.90310e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41609999 vol min/aver 0.368! load imb.: force 8.9% pme mesh/force 1.102 Step Time 41610000 83220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58634e+03 2.38423e+04 1.75612e+04 1.71373e+02 3.40290e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61172e+04 -2.58851e+03 -2.59661e+05 6.11563e+02 -1.45957e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54574e+04 -9.04995e+04 1.49564e+06 2.96840e+02 -4.69944e+02 Constr. rmsd 3.07100e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41610999 vol min/aver 0.347! load imb.: force 10.5% pme mesh/force 1.101 Step Time 41611000 83222.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67890e+03 2.44999e+04 1.76135e+04 1.59617e+02 3.44738e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62644e+04 -3.26221e+03 -2.58387e+05 5.91440e+02 -1.44394e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41495e+04 -9.02445e+04 1.49574e+06 2.89839e+02 -3.73289e+01 Constr. rmsd 3.00105e-06 DD step 41611999 vol min/aver 0.339 load imb.: force 11.0% pme mesh/force 1.066 Step Time 41612000 83224.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38110e+03 2.41412e+04 1.77676e+04 1.77583e+02 3.50596e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60511e+04 -2.39127e+03 -2.59589e+05 5.97676e+02 -1.45358e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45983e+04 -9.07598e+04 1.49577e+06 2.92242e+02 -8.52586e+01 Constr. rmsd 3.03466e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 41612999 vol min/aver 0.372! load imb.: force 14.0% pme mesh/force 1.058 Step Time 41613000 83226.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31663e+03 2.42306e+04 1.79553e+04 2.23367e+02 3.47354e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61885e+04 -2.57073e+03 -2.59190e+05 5.97164e+02 -1.44776e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.38990e+04 -9.08771e+04 1.49578e+06 2.88498e+02 -9.05171e+01 Constr. rmsd 3.00658e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41613999 vol min/aver 0.370! load imb.: force 14.5% pme mesh/force 1.095 Step Time 41614000 83228.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32780e+03 2.39047e+04 1.76706e+04 1.59504e+02 3.54851e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63144e+04 -2.62899e+03 -2.59592e+05 6.01578e+02 -1.45694e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49517e+04 -9.07422e+04 1.49592e+06 2.94133e+02 2.93846e+02 Constr. rmsd 2.97545e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41614999 vol min/aver 0.369! load imb.: force 9.4% pme mesh/force 1.076 Step Time 41615000 83230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50635e+03 2.47124e+04 1.76697e+04 1.95967e+02 3.42502e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61769e+04 -2.24495e+03 -2.59406e+05 6.09535e+02 -1.44355e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53837e+04 -8.89714e+04 1.49587e+06 2.96446e+02 1.21779e+02 Constr. rmsd 2.88885e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41615999 vol min/aver 0.371! load imb.: force 8.3% pme mesh/force 1.152 Step Time 41616000 83232.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54010e+03 2.46723e+04 1.79074e+04 1.51348e+02 3.41954e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61725e+04 -3.33159e+03 -2.58074e+05 6.16527e+02 -1.43926e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58206e+04 -8.81052e+04 1.49599e+06 2.98784e+02 -5.15295e+01 Constr. rmsd 3.11599e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41616999 vol min/aver 0.363! load imb.: force 8.1% pme mesh/force 1.106 Step Time 41617000 83234.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40891e+03 2.42681e+04 1.76996e+04 1.95571e+02 3.47271e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62076e+04 -2.52880e+03 -2.58851e+05 6.23289e+02 -1.44504e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44531e+04 -9.00507e+04 1.49601e+06 2.91464e+02 5.31099e+02 Constr. rmsd 3.06700e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41617999 vol min/aver 0.373! load imb.: force 9.3% pme mesh/force 1.072 Step Time 41618000 83236.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48859e+03 2.44132e+04 1.79029e+04 1.55328e+02 3.47795e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61313e+04 -2.59263e+03 -2.59347e+05 6.14541e+02 -1.44756e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46684e+04 -9.00875e+04 1.49597e+06 2.92617e+02 -5.12983e+01 Constr. rmsd 3.04178e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41618999 vol min/aver 0.377! load imb.: force 7.8% pme mesh/force 1.114 Step Time 41619000 83238.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52100e+03 2.44849e+04 1.79392e+04 1.71232e+02 3.50116e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59113e+04 -2.09312e+03 -2.59237e+05 6.10799e+02 -1.44190e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45631e+04 -8.96270e+04 1.49614e+06 2.92053e+02 3.10190e+02 Constr. rmsd 2.99201e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41619999 vol min/aver 0.366! load imb.: force 8.9% pme mesh/force 1.083 Step Time 41620000 83240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30154e+03 2.45535e+04 1.78756e+04 1.90475e+02 3.37687e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59050e+04 -2.17896e+03 -2.59687e+05 6.11588e+02 -1.45051e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52871e+04 -8.97640e+04 1.49622e+06 2.95929e+02 3.25447e+02 Constr. rmsd 2.91271e-06 DD step 41620999 vol min/aver 0.360 load imb.: force 8.9% pme mesh/force 1.126 Step Time 41621000 83242.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55243e+03 2.45195e+04 1.76984e+04 2.13239e+02 3.35312e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57984e+04 -2.26904e+03 -2.58944e+05 6.04458e+02 -1.44473e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51456e+04 -8.93274e+04 1.49607e+06 2.95171e+02 7.18606e+01 Constr. rmsd 3.14443e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41621999 vol min/aver 0.354! load imb.: force 9.6% pme mesh/force 1.124 Step Time 41622000 83244.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60293e+03 2.43703e+04 1.77994e+04 2.09693e+02 3.40212e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59530e+04 -2.52484e+03 -2.59462e+05 6.03641e+02 -1.45045e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58708e+04 -8.91745e+04 1.49614e+06 2.99053e+02 -4.81531e+01 Constr. rmsd 2.91841e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41622999 vol min/aver 0.374! load imb.: force 10.0% pme mesh/force 1.093 Step Time 41623000 83246.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59966e+03 2.44705e+04 1.78425e+04 2.40936e+02 3.38199e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62412e+04 -2.79341e+03 -2.58775e+05 5.93267e+02 -1.44199e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49741e+04 -8.92245e+04 1.49630e+06 2.94253e+02 -1.32060e+02 Constr. rmsd 3.10921e-06 DD step 41623999 vol min/aver 0.356 load imb.: force 13.3% pme mesh/force 1.075 Step Time 41624000 83248.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34954e+03 2.42368e+04 1.80730e+04 2.45029e+02 3.44273e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59503e+04 -2.15807e+03 -2.59912e+05 5.95484e+02 -1.45177e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54292e+04 -8.97477e+04 1.49629e+06 2.96689e+02 -5.25443e+01 Constr. rmsd 2.99053e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 41624999 vol min/aver 0.337! load imb.: force 11.1% pme mesh/force 1.117 Step Time 41625000 83250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47678e+03 2.43702e+04 1.79130e+04 1.79456e+02 3.36351e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56285e+04 -2.65118e+03 -2.58965e+05 6.43548e+02 -1.45042e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52386e+04 -8.98029e+04 1.49623e+06 2.95669e+02 -1.10543e+02 Constr. rmsd 3.03668e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 41625999 vol min/aver 0.328! load imb.: force 11.1% pme mesh/force 1.118 Step Time 41626000 83252.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67451e+03 2.40569e+04 1.78432e+04 1.47475e+02 3.50590e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58807e+04 -1.79354e+03 -2.59857e+05 6.35713e+02 -1.44906e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54864e+04 -8.94201e+04 1.49616e+06 2.96995e+02 3.60514e+02 Constr. rmsd 3.03850e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41626999 vol min/aver 0.332! load imb.: force 10.2% pme mesh/force 1.083 Step Time 41627000 83254.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37603e+03 2.43678e+04 1.78871e+04 1.86156e+02 3.51339e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60301e+04 -2.81366e+03 -2.58119e+05 5.98437e+02 -1.43973e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54322e+04 -8.85412e+04 1.49623e+06 2.96705e+02 1.95874e+02 Constr. rmsd 3.12289e-06 DD step 41627999 vol min/aver 0.375 load imb.: force 9.6% pme mesh/force 1.087 Step Time 41628000 83256.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44401e+03 2.42213e+04 1.79013e+04 1.47719e+02 3.44094e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58489e+04 -2.07836e+03 -2.59399e+05 5.65560e+02 -1.44908e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50637e+04 -8.98439e+04 1.49628e+06 2.94732e+02 1.79535e+02 Constr. rmsd 2.96664e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41628999 vol min/aver 0.372! load imb.: force 12.4% pme mesh/force 1.083 Step Time 41629000 83258.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43379e+03 2.43385e+04 1.82107e+04 1.88680e+02 3.41631e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58020e+04 -1.91625e+03 -2.59993e+05 5.67650e+02 -1.44952e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55737e+04 -8.93781e+04 1.49629e+06 2.97462e+02 2.70799e+01 Constr. rmsd 3.09236e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41629999 vol min/aver 0.343! load imb.: force 9.3% pme mesh/force 1.106 Step Time 41630000 83260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41202e+03 2.41718e+04 1.79912e+04 1.56958e+02 3.43145e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59543e+04 -1.88896e+03 -2.59471e+05 6.40967e+02 -1.44601e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51965e+04 -8.94048e+04 1.49639e+06 2.95443e+02 -9.63852e+00 Constr. rmsd 3.13484e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41630999 vol min/aver 0.347! load imb.: force 9.7% pme mesh/force 1.074 Step Time 41631000 83262.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37720e+03 2.41598e+04 1.79602e+04 1.57548e+02 3.43009e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58393e+04 -2.54514e+03 -2.59135e+05 6.26231e+02 -1.45130e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51688e+04 -8.99613e+04 1.49630e+06 2.95295e+02 4.75089e+01 Constr. rmsd 3.05090e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41631999 vol min/aver 0.345! load imb.: force 11.1% pme mesh/force 1.096 Step Time 41632000 83264.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37906e+03 2.42186e+04 1.78744e+04 2.21797e+02 3.43460e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57468e+04 -1.51640e+03 -2.59877e+05 6.50758e+02 -1.44868e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49720e+04 -8.98957e+04 1.49630e+06 2.94241e+02 3.23608e+02 Constr. rmsd 2.95613e-06 DD step 41632999 vol min/aver 0.363 load imb.: force 12.3% pme mesh/force 1.034 Step Time 41633000 83266.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53864e+03 2.45621e+04 1.79843e+04 1.90868e+02 3.38252e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57147e+04 -2.54451e+03 -2.58324e+05 6.27914e+02 -1.43867e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55495e+04 -8.83180e+04 1.49635e+06 2.97333e+02 4.44781e+01 Constr. rmsd 3.06094e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41633999 vol min/aver 0.357! load imb.: force 12.1% pme mesh/force 1.115 Step Time 41634000 83268.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58030e+03 2.42978e+04 1.79558e+04 1.67459e+02 3.52068e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58561e+04 -2.92026e+03 -2.57890e+05 6.18071e+02 -1.43814e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57575e+04 -8.80568e+04 1.49640e+06 2.98446e+02 -2.28951e+02 Constr. rmsd 3.04381e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41634999 vol min/aver 0.364! load imb.: force 8.4% pme mesh/force 1.081 Step Time 41635000 83270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53034e+03 2.46713e+04 1.77755e+04 1.72065e+02 3.32046e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57428e+04 -2.50687e+03 -2.58394e+05 6.24135e+02 -1.44064e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52951e+04 -8.87693e+04 1.49651e+06 2.95971e+02 -6.09005e+02 Constr. rmsd 2.91096e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41635999 vol min/aver 0.361! load imb.: force 9.3% pme mesh/force 1.102 Step Time 41636000 83272.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42194e+03 2.44402e+04 1.79808e+04 1.80257e+02 3.43666e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57885e+04 -2.40612e+03 -2.58234e+05 5.85044e+02 -1.43807e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59175e+04 -8.78896e+04 1.49646e+06 2.99303e+02 3.39026e+02 Constr. rmsd 2.87883e-06 DD step 41636999 vol min/aver 0.347 load imb.: force 13.1% pme mesh/force 1.096 Step Time 41637000 83274.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61644e+03 2.42113e+04 1.79119e+04 1.87335e+02 3.41943e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59594e+04 -1.81441e+03 -2.58823e+05 5.89693e+02 -1.43741e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57253e+04 -8.80161e+04 1.49662e+06 2.98274e+02 5.98902e+02 Constr. rmsd 3.02580e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41637999 vol min/aver 0.361! load imb.: force 13.5% pme mesh/force 1.099 Step Time 41638000 83276.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41285e+03 2.51167e+04 1.77114e+04 1.89683e+02 3.49833e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58805e+04 -2.35381e+03 -2.58365e+05 6.56954e+02 -1.43253e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.65823e+04 -8.66704e+04 1.49671e+06 3.02861e+02 5.26210e+02 Constr. rmsd 3.12993e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41638999 vol min/aver 0.376! load imb.: force 9.9% pme mesh/force 1.069 Step Time 41639000 83278.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53794e+03 2.44843e+04 1.79439e+04 1.96681e+02 3.37715e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57594e+04 -2.39798e+03 -2.58621e+05 6.21908e+02 -1.44098e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57943e+04 -8.83035e+04 1.49669e+06 2.98643e+02 1.26815e+02 Constr. rmsd 2.92527e-06 DD step 41639999 vol min/aver 0.369 load imb.: force 10.7% pme mesh/force 1.104 Step Time 41640000 83280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49611e+03 2.43643e+04 1.80082e+04 1.76390e+02 3.47658e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57760e+04 -2.41897e+03 -2.58464e+05 6.16860e+02 -1.43969e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47178e+04 -8.92509e+04 1.49675e+06 2.92881e+02 -2.03874e+02 Constr. rmsd 2.81001e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41640999 vol min/aver 0.373! load imb.: force 11.5% pme mesh/force 1.118 Step Time 41641000 83282.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63700e+03 2.41676e+04 1.78314e+04 1.92547e+02 3.46583e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57702e+04 -1.58000e+03 -2.59434e+05 6.54918e+02 -1.44294e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52585e+04 -8.90357e+04 1.49679e+06 2.95775e+02 3.16126e+02 Constr. rmsd 3.10892e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41641999 vol min/aver 0.352! load imb.: force 13.8% pme mesh/force 1.093 Step Time 41642000 83284.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46567e+03 2.40838e+04 1.79412e+04 2.21321e+02 3.48183e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60273e+04 -1.96841e+03 -2.59951e+05 6.14628e+02 -1.45083e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52491e+04 -8.98343e+04 1.49680e+06 2.95725e+02 2.64753e+02 Constr. rmsd 2.93045e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41642999 vol min/aver 0.353! load imb.: force 11.8% pme mesh/force 1.086 Step Time 41643000 83286.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41254e+03 2.42151e+04 1.79858e+04 1.51668e+02 3.46446e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58534e+04 -3.04886e+03 -2.58344e+05 6.06739e+02 -1.44703e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43194e+04 -9.03834e+04 1.49690e+06 2.90748e+02 4.27156e+02 Constr. rmsd 2.86970e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41643999 vol min/aver 0.346! load imb.: force 9.3% pme mesh/force 1.108 Step Time 41644000 83288.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49381e+03 2.40637e+04 1.79159e+04 1.68561e+02 3.42814e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60515e+04 -3.02621e+03 -2.58680e+05 5.88466e+02 -1.44996e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47905e+04 -9.02053e+04 1.49689e+06 2.93270e+02 -1.78480e+02 Constr. rmsd 2.83788e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41644999 vol min/aver 0.345! load imb.: force 8.8% pme mesh/force 1.084 Step Time 41645000 83290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49350e+03 2.38700e+04 1.77770e+04 1.49215e+02 3.50193e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57881e+04 -2.71307e+03 -2.59018e+05 6.17564e+02 -1.45534e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47076e+04 -9.08263e+04 1.49690e+06 2.92826e+02 -3.96575e+02 Constr. rmsd 2.88767e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41645999 vol min/aver 0.318! load imb.: force 12.1% pme mesh/force 1.095 Step Time 41646000 83292.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56415e+03 2.41854e+04 1.81845e+04 1.90434e+02 3.53155e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62306e+04 -2.61430e+03 -2.58839e+05 5.83301e+02 -1.43984e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48835e+04 -8.91003e+04 1.49695e+06 2.93768e+02 4.39259e+02 Constr. rmsd 2.98806e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41646999 vol min/aver 0.314! load imb.: force 12.4% pme mesh/force 1.082 Step Time 41647000 83294.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64701e+03 2.45589e+04 1.78018e+04 2.08420e+02 3.50483e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59587e+04 -1.63457e+03 -2.59793e+05 6.04275e+02 -1.44144e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51758e+04 -8.89683e+04 1.49697e+06 2.95332e+02 4.21033e+02 Constr. rmsd 3.08183e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41647999 vol min/aver 0.336! load imb.: force 11.8% pme mesh/force 1.092 Step Time 41648000 83296.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40786e+03 2.40616e+04 1.80039e+04 1.79695e+02 3.49964e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59407e+04 -2.18091e+03 -2.59629e+05 5.92502e+02 -1.45124e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57717e+04 -8.93527e+04 1.49704e+06 2.98522e+02 1.42995e+02 Constr. rmsd 2.91208e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41648999 vol min/aver 0.327! load imb.: force 10.7% pme mesh/force 1.089 Step Time 41649000 83298.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46510e+03 2.41164e+04 1.80842e+04 1.73714e+02 3.40227e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57713e+04 -2.98482e+03 -2.58352e+05 6.09195e+02 -1.44715e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50972e+04 -8.96174e+04 1.49703e+06 2.94912e+02 -1.82782e+02 Constr. rmsd 3.11013e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41649999 vol min/aver 0.327! load imb.: force 10.2% pme mesh/force 1.092 Step Time 41650000 83300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42273e+03 2.44907e+04 1.78582e+04 1.71937e+02 3.32417e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59952e+04 -1.99494e+03 -2.58954e+05 6.40745e+02 -1.44046e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59442e+04 -8.81013e+04 1.49712e+06 2.99446e+02 3.31869e+02 Constr. rmsd 3.23550e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41650999 vol min/aver 0.362! load imb.: force 10.8% pme mesh/force 1.117 Step Time 41651000 83302.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49849e+03 2.42493e+04 1.80993e+04 1.83381e+02 3.44166e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57434e+04 -2.38159e+03 -2.58891e+05 5.95275e+02 -1.44462e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54232e+04 -8.90386e+04 1.49721e+06 2.96657e+02 1.02317e+02 Constr. rmsd 2.93665e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41651999 vol min/aver 0.367! load imb.: force 10.2% pme mesh/force 1.055 Step Time 41652000 83304.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45435e+03 2.42160e+04 1.79304e+04 2.25134e+02 3.52540e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58200e+04 -2.87506e+03 -2.58065e+05 6.32876e+02 -1.44136e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55182e+04 -8.86181e+04 1.49704e+06 2.97165e+02 -5.27449e+02 Constr. rmsd 2.96416e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41652999 vol min/aver 0.385! load imb.: force 8.6% pme mesh/force 1.114 Step Time 41653000 83306.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52470e+03 2.45109e+04 1.79253e+04 1.96604e+02 3.40984e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58011e+04 -1.63934e+03 -2.59912e+05 6.21598e+02 -1.44561e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59630e+04 -8.85983e+04 1.49711e+06 2.99546e+02 1.06823e+02 Constr. rmsd 2.93027e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41653999 vol min/aver 0.353! load imb.: force 11.2% pme mesh/force 1.049 Step Time 41654000 83308.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52085e+03 2.45911e+04 1.78323e+04 1.32764e+02 3.43499e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59582e+04 -2.28440e+03 -2.58771e+05 6.22275e+02 -1.43963e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47559e+04 -8.92073e+04 1.49703e+06 2.93085e+02 1.37346e+02 Constr. rmsd 2.94145e-06 DD step 41654999 vol min/aver 0.370 load imb.: force 10.6% pme mesh/force 1.081 Step Time 41655000 83310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48015e+03 2.42391e+04 1.78534e+04 2.00812e+02 3.45504e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60900e+04 -2.40945e+03 -2.58930e+05 6.12188e+02 -1.44409e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56191e+04 -8.87895e+04 1.49711e+06 2.97705e+02 -1.90240e+02 Constr. rmsd 2.96596e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41655999 vol min/aver 0.370! load imb.: force 10.5% pme mesh/force 1.066 Step Time 41656000 83312.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54598e+03 2.43511e+04 1.77102e+04 1.54932e+02 3.32004e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61108e+04 -3.15539e+03 -2.57918e+05 6.34871e+02 -1.44246e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53628e+04 -8.88831e+04 1.49720e+06 2.96334e+02 -5.31411e+02 Constr. rmsd 2.93580e-06 DD step 41656999 vol min/aver 0.363 load imb.: force 9.7% pme mesh/force 1.120 Step Time 41657000 83314.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65732e+03 2.41469e+04 1.78131e+04 2.32228e+02 3.47755e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58518e+04 -2.15800e+03 -2.58998e+05 6.07068e+02 -1.44370e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57902e+04 -8.85801e+04 1.49732e+06 2.98621e+02 5.53504e+01 Constr. rmsd 2.99417e-06 DD step 41657999 vol min/aver 0.351 load imb.: force 10.2% pme mesh/force 1.028 Step Time 41658000 83316.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62355e+03 2.43601e+04 1.78722e+04 2.13940e+02 3.45005e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57746e+04 -2.79966e+03 -2.57697e+05 6.13894e+02 -1.43588e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51814e+04 -8.84066e+04 1.49728e+06 2.95363e+02 -7.90110e+01 Constr. rmsd 3.03315e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41658999 vol min/aver 0.365! load imb.: force 11.4% pme mesh/force 1.042 Step Time 41659000 83318.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58843e+03 2.42663e+04 1.78275e+04 2.03885e+02 3.39999e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59059e+04 -2.33156e+03 -2.59334e+05 6.09120e+02 -1.44865e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46808e+04 -9.01840e+04 1.49737e+06 2.92683e+02 -3.54417e+02 Constr. rmsd 2.85008e-06 DD step 41659999 vol min/aver 0.343 load imb.: force 10.3% pme mesh/force 1.065 Step Time 41660000 83320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37103e+03 2.40268e+04 1.80728e+04 1.81568e+02 3.48120e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60848e+04 -1.96001e+03 -2.59351e+05 6.19616e+02 -1.44474e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50002e+04 -8.94733e+04 1.49737e+06 2.94393e+02 6.06475e+01 Constr. rmsd 3.06076e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 41660999 vol min/aver 0.346! load imb.: force 8.3% pme mesh/force 1.091 Step Time 41661000 83322.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65790e+03 2.45660e+04 1.79690e+04 1.37085e+02 3.45165e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56306e+04 -1.95014e+03 -2.58655e+05 6.38375e+02 -1.43555e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54035e+04 -8.81515e+04 1.49746e+06 2.96551e+02 -2.81472e+02 Constr. rmsd 3.00371e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41661999 vol min/aver 0.332! load imb.: force 9.4% pme mesh/force 1.101 Step Time 41662000 83324.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64997e+03 2.44691e+04 1.76593e+04 1.70555e+02 3.52322e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59500e+04 -1.73363e+03 -2.58766e+05 6.13361e+02 -1.43464e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47190e+04 -8.87449e+04 1.49746e+06 2.92888e+02 4.34488e+02 Constr. rmsd 3.02335e-06 DD step 41662999 vol min/aver 0.336 load imb.: force 11.7% pme mesh/force 1.095 Step Time 41663000 83326.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46547e+03 2.44834e+04 1.79700e+04 2.14656e+02 3.47194e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59314e+04 -2.21380e+03 -2.59150e+05 5.88365e+02 -1.44239e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52896e+04 -8.89491e+04 1.49768e+06 2.95942e+02 -5.32899e+01 Constr. rmsd 3.05617e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41663999 vol min/aver 0.324! load imb.: force 11.8% pme mesh/force 1.042 Step Time 41664000 83328.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57874e+03 2.43278e+04 1.81314e+04 1.99254e+02 3.45273e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58952e+04 -2.71794e+03 -2.58427e+05 6.04384e+02 -1.43956e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61144e+04 -8.78413e+04 1.49779e+06 3.00356e+02 2.77689e+01 Constr. rmsd 3.09095e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 41664999 vol min/aver 0.335! load imb.: force 14.7% pme mesh/force 1.046 Step Time 41665000 83330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68152e+03 2.44128e+04 1.80723e+04 2.10426e+02 3.49743e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59257e+04 -2.10550e+03 -2.59160e+05 6.21030e+02 -1.43844e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58040e+04 -8.80398e+04 1.49761e+06 2.98695e+02 -8.31460e+00 Constr. rmsd 2.98195e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41665999 vol min/aver 0.368! load imb.: force 10.1% pme mesh/force 1.086 Step Time 41666000 83332.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57787e+03 2.43475e+04 1.78752e+04 1.52878e+02 3.36332e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57172e+04 -2.41961e+03 -2.57992e+05 6.38729e+02 -1.43739e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53690e+04 -8.83699e+04 1.49749e+06 2.96367e+02 -2.58690e+02 Constr. rmsd 2.96998e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41666999 vol min/aver 0.361! load imb.: force 12.8% pme mesh/force 1.100 Step Time 41667000 83334.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50722e+03 2.39390e+04 1.81275e+04 1.85365e+02 3.52363e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57731e+04 -2.66703e+03 -2.58574e+05 6.70104e+02 -1.44515e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49984e+04 -8.95165e+04 1.49761e+06 2.94383e+02 -1.40907e+02 Constr. rmsd 3.09376e-06 DD step 41667999 vol min/aver 0.366 load imb.: force 12.6% pme mesh/force 1.098 Step Time 41668000 83336.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37987e+03 2.42031e+04 1.79761e+04 1.81149e+02 3.38400e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58355e+04 -1.54594e+03 -2.59451e+05 6.08945e+02 -1.44428e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59352e+04 -8.84929e+04 1.49775e+06 2.99397e+02 2.31692e+02 Constr. rmsd 3.15053e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41668999 vol min/aver 0.387! load imb.: force 8.3% pme mesh/force 1.107 Step Time 41669000 83338.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36433e+03 2.42032e+04 1.79025e+04 2.03225e+02 3.41982e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58409e+04 -1.91387e+03 -2.59693e+05 6.36388e+02 -1.45037e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45891e+04 -9.04477e+04 1.49777e+06 2.92192e+02 -1.28095e+01 Constr. rmsd 2.86747e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41669999 vol min/aver 0.385! load imb.: force 8.4% pme mesh/force 1.110 Step Time 41670000 83340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48908e+03 2.39926e+04 1.79237e+04 2.19201e+02 3.34776e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58957e+04 -1.68718e+03 -2.59510e+05 6.26614e+02 -1.44702e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55075e+04 -8.91948e+04 1.49767e+06 2.97108e+02 1.28057e+02 Constr. rmsd 2.97130e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41670999 vol min/aver 0.378! load imb.: force 10.6% pme mesh/force 1.079 Step Time 41671000 83342.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42549e+03 2.42368e+04 1.79790e+04 1.60132e+02 3.30994e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56958e+04 -2.53369e+03 -2.57931e+05 6.39437e+02 -1.44018e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45932e+04 -8.94249e+04 1.49775e+06 2.92214e+02 -2.09246e+02 Constr. rmsd 2.89091e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41671999 vol min/aver 0.354! load imb.: force 9.8% pme mesh/force 1.152 Step Time 41672000 83344.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29284e+03 2.44643e+04 1.79493e+04 1.47427e+02 3.40722e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56318e+04 -1.87968e+03 -2.58945e+05 6.01218e+02 -1.44331e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50927e+04 -8.92380e+04 1.49775e+06 2.94888e+02 3.70731e+02 Constr. rmsd 3.04695e-06 DD step 41672999 vol min/aver 0.333 load imb.: force 10.8% pme mesh/force 1.092 Step Time 41673000 83346.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43646e+03 2.38641e+04 1.79191e+04 1.83872e+02 3.51604e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60141e+04 -2.25976e+03 -2.58419e+05 6.44275e+02 -1.44101e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54846e+04 -8.86168e+04 1.49775e+06 2.96985e+02 1.73795e+02 Constr. rmsd 3.05906e-06 DD step 41673999 vol min/aver 0.347 load imb.: force 7.8% pme mesh/force 1.076 Step Time 41674000 83348.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40731e+03 2.40756e+04 1.76377e+04 1.77785e+02 3.43044e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62010e+04 -2.47642e+03 -2.59011e+05 6.47456e+02 -1.44910e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46043e+04 -9.03062e+04 1.49798e+06 2.92274e+02 2.37268e+02 Constr. rmsd 2.86630e-06 DD step 41674999 vol min/aver 0.367 load imb.: force 13.0% pme mesh/force 1.047 Step Time 41675000 83350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59325e+03 2.43049e+04 1.78621e+04 2.14505e+02 3.36053e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60872e+04 -2.15324e+03 -2.58875e+05 6.15017e+02 -1.43990e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50154e+04 -8.89749e+04 1.49807e+06 2.94474e+02 -3.72507e+02 Constr. rmsd 3.03343e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41675999 vol min/aver 0.352! load imb.: force 11.5% pme mesh/force 1.090 Step Time 41676000 83352.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34817e+03 2.40534e+04 1.77921e+04 1.88804e+02 3.46919e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62135e+04 -2.41578e+03 -2.59385e+05 6.42247e+02 -1.45093e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55652e+04 -8.95282e+04 1.49810e+06 2.97417e+02 -2.71968e+01 Constr. rmsd 3.11866e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41676999 vol min/aver 0.344! load imb.: force 10.2% pme mesh/force 1.083 Step Time 41677000 83354.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48545e+03 2.45723e+04 1.80549e+04 1.85388e+02 3.52013e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59141e+04 -2.43550e+03 -2.58952e+05 6.19981e+02 -1.44035e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56603e+04 -8.83747e+04 1.49811e+06 2.97926e+02 4.90336e+01 Constr. rmsd 3.15045e-06 DD step 41677999 vol min/aver 0.352 load imb.: force 10.5% pme mesh/force 1.062 Step Time 41678000 83356.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59059e+03 2.43868e+04 1.81304e+04 1.44206e+02 3.51543e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58564e+04 -2.39203e+03 -2.58239e+05 6.50099e+02 -1.43357e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49660e+04 -8.83913e+04 1.49822e+06 2.94210e+02 2.57743e+02 Constr. rmsd 2.93195e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 41678999 vol min/aver 0.348! load imb.: force 9.0% pme mesh/force 1.073 Step Time 41679000 83358.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51567e+03 2.42903e+04 1.79160e+04 1.65042e+02 3.46129e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58653e+04 -2.28441e+03 -2.58670e+05 6.44910e+02 -1.44096e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48657e+04 -8.92307e+04 1.49818e+06 2.93673e+02 1.20262e+02 Constr. rmsd 3.04833e-06 DD step 41679999 vol min/aver 0.335 load imb.: force 8.7% pme mesh/force 1.076 Step Time 41680000 83360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55167e+03 2.42130e+04 1.78382e+04 1.69919e+02 3.43913e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58347e+04 -2.95492e+03 -2.58158e+05 6.22314e+02 -1.44444e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57772e+04 -8.86666e+04 1.49837e+06 2.98552e+02 -2.68534e+02 Constr. rmsd 3.04461e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41680999 vol min/aver 0.340! load imb.: force 8.1% pme mesh/force 1.091 Step Time 41681000 83362.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42504e+03 2.45048e+04 1.80857e+04 1.75396e+02 3.42543e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58776e+04 -2.56068e+03 -2.58455e+05 5.94019e+02 -1.43927e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56854e+04 -8.82421e+04 1.49835e+06 2.98060e+02 -6.34200e+00 Constr. rmsd 3.01995e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41681999 vol min/aver 0.328! load imb.: force 9.6% pme mesh/force 1.094 Step Time 41682000 83364.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54780e+03 2.42377e+04 1.78180e+04 1.93224e+02 3.39356e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59010e+04 -2.56284e+03 -2.58835e+05 6.12458e+02 -1.44694e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55366e+04 -8.91572e+04 1.49840e+06 2.97264e+02 -1.57692e+01 Constr. rmsd 2.93212e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41682999 vol min/aver 0.336! load imb.: force 10.5% pme mesh/force 1.087 Step Time 41683000 83366.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44042e+03 2.45797e+04 1.80060e+04 1.98000e+02 3.49865e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57846e+04 -3.01182e+03 -2.57960e+05 6.31702e+02 -1.43833e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49785e+04 -8.88547e+04 1.49837e+06 2.94277e+02 -1.70392e+02 Constr. rmsd 3.07293e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 41683999 vol min/aver 0.314! load imb.: force 10.5% pme mesh/force 1.088 Step Time 41684000 83368.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32585e+03 2.41913e+04 1.79571e+04 1.85694e+02 3.44472e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60694e+04 -1.62460e+03 -2.59578e+05 6.07755e+02 -1.44421e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50915e+04 -8.93294e+04 1.49828e+06 2.94881e+02 4.27320e+02 Constr. rmsd 3.04582e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 41684999 vol min/aver 0.337! load imb.: force 11.3% pme mesh/force 1.106 Step Time 41685000 83370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64221e+03 2.42524e+04 1.79520e+04 1.88438e+02 3.43920e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60130e+04 -2.39869e+03 -2.58845e+05 6.29738e+02 -1.44126e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55109e+04 -8.86155e+04 1.49836e+06 2.97126e+02 -2.91666e+02 Constr. rmsd 3.04280e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41685999 vol min/aver 0.315! load imb.: force 9.9% pme mesh/force 1.106 Step Time 41686000 83372.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45217e+03 2.47328e+04 1.79930e+04 1.68942e+02 3.46299e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59217e+04 -2.45804e+03 -2.58646e+05 5.75731e+02 -1.43797e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59975e+04 -8.77993e+04 1.49834e+06 2.99731e+02 5.90615e+01 Constr. rmsd 3.27912e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 41686999 vol min/aver 0.339! load imb.: force 8.9% pme mesh/force 1.116 Step Time 41687000 83374.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50014e+03 2.43038e+04 1.80703e+04 1.63516e+02 3.44339e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60639e+04 -2.17642e+03 -2.58665e+05 6.15358e+02 -1.43681e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55093e+04 -8.81721e+04 1.49834e+06 2.97117e+02 7.94049e+01 Constr. rmsd 3.07646e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41687999 vol min/aver 0.321! load imb.: force 11.2% pme mesh/force 1.113 Step Time 41688000 83376.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49448e+03 2.42594e+04 1.78280e+04 1.84262e+02 3.45750e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60819e+04 -2.70940e+03 -2.58592e+05 6.29647e+02 -1.44367e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54655e+04 -8.89010e+04 1.49851e+06 2.96883e+02 1.35741e+01 Constr. rmsd 3.04377e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41688999 vol min/aver 0.327! load imb.: force 12.1% pme mesh/force 1.066 Step Time 41689000 83378.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59270e+03 2.46454e+04 1.79795e+04 1.50696e+02 3.45291e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58500e+04 -1.87040e+03 -2.59141e+05 6.39286e+02 -1.43701e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58146e+04 -8.78865e+04 1.49859e+06 2.98752e+02 3.77416e+02 Constr. rmsd 3.07319e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41689999 vol min/aver 0.338! load imb.: force 10.2% pme mesh/force 1.100 Step Time 41690000 83380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51158e+03 2.41361e+04 1.78107e+04 1.86884e+02 3.41043e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57487e+04 -2.13535e+03 -2.58783e+05 6.16547e+02 -1.44497e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48656e+04 -8.96317e+04 1.49849e+06 2.93672e+02 2.27167e+02 Constr. rmsd 3.08348e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41690999 vol min/aver 0.330! load imb.: force 9.8% pme mesh/force 1.082 Step Time 41691000 83382.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41559e+03 2.47596e+04 1.81455e+04 1.78343e+02 3.44008e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57351e+04 -2.77675e+03 -2.57682e+05 6.10345e+02 -1.43174e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55026e+04 -8.76716e+04 1.49854e+06 2.97082e+02 -4.28912e+02 Constr. rmsd 2.92993e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41691999 vol min/aver 0.339! load imb.: force 10.6% pme mesh/force 1.136 Step Time 41692000 83384.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66739e+03 2.45644e+04 1.79949e+04 2.22787e+02 3.45525e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57083e+04 -2.48711e+03 -2.58046e+05 5.94611e+02 -1.43326e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54056e+04 -8.79202e+04 1.49855e+06 2.96563e+02 2.03164e+02 Constr. rmsd 3.00946e-06 DD step 41692999 vol min/aver 0.342 load imb.: force 12.7% pme mesh/force 1.122 Step Time 41693000 83386.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58945e+03 2.43958e+04 1.81237e+04 1.57230e+02 3.53259e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58451e+04 -2.55035e+03 -2.57337e+05 6.00418e+02 -1.42643e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62210e+04 -8.64221e+04 1.49857e+06 3.00927e+02 7.51668e+01 Constr. rmsd 3.01525e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41693999 vol min/aver 0.324! load imb.: force 11.3% pme mesh/force 1.096 Step Time 41694000 83388.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66725e+03 2.45958e+04 1.79768e+04 1.83003e+02 3.39232e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58045e+04 -2.03184e+03 -2.59092e+05 6.20756e+02 -1.43883e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.67107e+04 -8.71724e+04 1.49870e+06 3.03548e+02 -1.82912e+02 Constr. rmsd 3.13671e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41694999 vol min/aver 0.310! load imb.: force 8.7% pme mesh/force 1.121 Step Time 41695000 83390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51107e+03 2.41806e+04 1.79450e+04 2.14782e+02 3.32945e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59154e+04 -2.18717e+03 -2.58483e+05 6.26546e+02 -1.43947e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55553e+04 -8.83921e+04 1.49855e+06 2.97364e+02 -1.38561e+02 Constr. rmsd 2.96336e-06 DD step 41695999 vol min/aver 0.304 load imb.: force 8.8% pme mesh/force 1.084 Step Time 41696000 83392.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61449e+03 2.40107e+04 1.78401e+04 1.85868e+02 3.44695e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58519e+04 -2.63919e+03 -2.57875e+05 6.29746e+02 -1.43934e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52993e+04 -8.86349e+04 1.49858e+06 2.95993e+02 -4.41348e+02 Constr. rmsd 3.07832e-06 DD step 41696999 vol min/aver 0.315 load imb.: force 11.3% pme mesh/force 1.109 Step Time 41697000 83394.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43937e+03 2.45817e+04 1.78149e+04 2.28257e+02 3.41082e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58930e+04 -2.63139e+03 -2.58176e+05 6.03277e+02 -1.43836e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56131e+04 -8.82229e+04 1.49871e+06 2.97673e+02 -1.91216e+02 Constr. rmsd 2.98960e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41697999 vol min/aver 0.325! load imb.: force 10.3% pme mesh/force 1.076 Step Time 41698000 83396.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50876e+03 2.44363e+04 1.78491e+04 1.48205e+02 3.37325e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59499e+04 -1.97622e+03 -2.58666e+05 6.09531e+02 -1.43767e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51794e+04 -8.85873e+04 1.49877e+06 2.95352e+02 -3.82542e+02 Constr. rmsd 3.00374e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41698999 vol min/aver 0.304! load imb.: force 11.7% pme mesh/force 1.064 Step Time 41699000 83398.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54845e+03 2.42177e+04 1.80127e+04 1.50345e+02 3.44557e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60751e+04 -1.79529e+03 -2.59214e+05 6.64586e+02 -1.43895e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57842e+04 -8.81111e+04 1.49879e+06 2.98589e+02 2.23735e+01 Constr. rmsd 3.04259e-06 DD step 41699999 vol min/aver 0.307 load imb.: force 12.3% pme mesh/force 1.072 Step Time 41700000 83400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65056e+03 2.42271e+04 1.78814e+04 1.90444e+02 3.41044e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60584e+04 -1.74229e+03 -2.58934e+05 6.37136e+02 -1.43621e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50341e+04 -8.85868e+04 1.49882e+06 2.94574e+02 3.37195e+02 Constr. rmsd 2.89951e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41700999 vol min/aver 0.300! load imb.: force 10.4% pme mesh/force 1.090 Step Time 41701000 83402.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62905e+03 2.46198e+04 1.78807e+04 1.96631e+02 3.40844e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60265e+04 -2.66987e+03 -2.57915e+05 6.57791e+02 -1.43166e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53047e+04 -8.78617e+04 1.49908e+06 2.96022e+02 2.80732e+02 Constr. rmsd 2.97191e-06 DD step 41701999 vol min/aver 0.326 load imb.: force 10.8% pme mesh/force 1.058 Step Time 41702000 83404.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64450e+03 2.47031e+04 1.78936e+04 1.99018e+02 3.36234e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58554e+04 -2.38479e+03 -2.58628e+05 6.15642e+02 -1.43740e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58910e+04 -8.78487e+04 1.49902e+06 2.99161e+02 3.08729e+02 Constr. rmsd 3.11745e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41702999 vol min/aver 0.326! load imb.: force 9.0% pme mesh/force 1.093 Step Time 41703000 83406.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43282e+03 2.45592e+04 1.80815e+04 1.91016e+02 3.33346e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57445e+04 -2.62281e+03 -2.58020e+05 6.10642e+02 -1.43690e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54076e+04 -8.82822e+04 1.49911e+06 2.96573e+02 1.71515e+02 Constr. rmsd 3.05446e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 41703999 vol min/aver 0.324! load imb.: force 12.7% pme mesh/force 1.083 Step Time 41704000 83408.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51421e+03 2.46667e+04 1.80411e+04 1.58604e+02 3.36568e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56935e+04 -3.19399e+03 -2.57806e+05 6.02305e+02 -1.43958e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58945e+04 -8.80631e+04 1.49927e+06 2.99179e+02 -4.35765e+02 Constr. rmsd 3.04215e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 41704999 vol min/aver 0.315! load imb.: force 15.3% pme mesh/force 1.068 Step Time 41705000 83410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41305e+03 2.43533e+04 1.80381e+04 2.18706e+02 3.47967e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58118e+04 -2.17312e+03 -2.59325e+05 6.28452e+02 -1.44555e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51504e+04 -8.94044e+04 1.49933e+06 2.95197e+02 3.55542e+02 Constr. rmsd 3.08960e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41705999 vol min/aver 0.319! load imb.: force 9.7% pme mesh/force 1.092 Step Time 41706000 83412.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40182e+03 2.41842e+04 1.79846e+04 1.81921e+02 3.50394e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58561e+04 -2.42112e+03 -2.58921e+05 6.34831e+02 -1.44594e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49810e+04 -8.96134e+04 1.49934e+06 2.94290e+02 1.27348e+02 Constr. rmsd 2.98834e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41706999 vol min/aver 0.308! load imb.: force 9.7% pme mesh/force 1.059 Step Time 41707000 83414.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43554e+03 2.49368e+04 1.79987e+04 1.75670e+02 3.45417e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57893e+04 -2.84553e+03 -2.58165e+05 6.25769e+02 -1.43594e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46874e+04 -8.89070e+04 1.49947e+06 2.92718e+02 1.58413e+02 Constr. rmsd 2.87157e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41707999 vol min/aver 0.311! load imb.: force 10.3% pme mesh/force 1.131 Step Time 41708000 83416.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68306e+03 2.43462e+04 1.79575e+04 2.11763e+02 3.47613e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59987e+04 -2.62937e+03 -2.58847e+05 5.98372e+02 -1.44204e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54704e+04 -8.87339e+04 1.49946e+06 2.96909e+02 -1.11040e+02 Constr. rmsd 3.00065e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41708999 vol min/aver 0.300! load imb.: force 9.1% pme mesh/force 1.075 Step Time 41709000 83418.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33465e+03 2.43588e+04 1.78918e+04 2.36140e+02 3.48367e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62039e+04 -2.31631e+03 -2.59065e+05 6.04234e+02 -1.44268e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58447e+04 -8.84231e+04 1.49942e+06 2.98913e+02 1.84122e+02 Constr. rmsd 3.07170e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41709999 vol min/aver 0.323! load imb.: force 14.1% pme mesh/force 1.109 Step Time 41710000 83420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50653e+03 2.42416e+04 1.80373e+04 2.11560e+02 3.49265e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58190e+04 -2.42723e+03 -2.59055e+05 6.02936e+02 -1.44571e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53111e+04 -8.92597e+04 1.49935e+06 2.96057e+02 1.29309e+02 Constr. rmsd 3.03502e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41710999 vol min/aver 0.323! load imb.: force 10.4% pme mesh/force 1.073 Step Time 41711000 83422.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36982e+03 2.44163e+04 1.79799e+04 2.25294e+02 3.45211e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60548e+04 -2.54722e+03 -2.59005e+05 6.20672e+02 -1.44434e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51290e+04 -8.93046e+04 1.49944e+06 2.95082e+02 2.14490e+02 Constr. rmsd 2.97371e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41711999 vol min/aver 0.328! load imb.: force 8.6% pme mesh/force 1.097 Step Time 41712000 83424.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53270e+03 2.46134e+04 1.78494e+04 1.76370e+02 3.51001e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57141e+04 -2.25528e+03 -2.59246e+05 6.26778e+02 -1.44479e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48875e+04 -8.95916e+04 1.49964e+06 2.93789e+02 -1.11669e+01 Constr. rmsd 2.83924e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41712999 vol min/aver 0.324! load imb.: force 10.4% pme mesh/force 1.112 Step Time 41713000 83426.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24539e+03 2.39622e+04 1.80394e+04 2.10305e+02 3.50154e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59176e+04 -1.52477e+03 -2.59994e+05 6.04680e+02 -1.45038e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54197e+04 -8.96179e+04 1.49963e+06 2.96638e+02 3.53423e+02 Constr. rmsd 2.97792e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41713999 vol min/aver 0.322! load imb.: force 9.7% pme mesh/force 1.053 Step Time 41714000 83428.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45844e+03 2.39785e+04 1.80372e+04 1.89382e+02 3.49726e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58128e+04 -2.87244e+03 -2.58480e+05 6.08175e+02 -1.44771e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51210e+04 -8.96497e+04 1.49965e+06 2.95039e+02 -4.50555e+01 Constr. rmsd 2.93276e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41714999 vol min/aver 0.336! load imb.: force 8.1% pme mesh/force 1.108 Step Time 41715000 83430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34349e+03 2.39614e+04 1.79412e+04 2.08818e+02 3.49167e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59931e+04 -2.21567e+03 -2.59220e+05 6.34883e+02 -1.44861e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51561e+04 -8.97048e+04 1.49961e+06 2.95227e+02 4.07163e+02 Constr. rmsd 2.99308e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 41715999 vol min/aver 0.322! load imb.: force 10.1% pme mesh/force 1.097 Step Time 41716000 83432.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36453e+03 2.43883e+04 1.79881e+04 2.14365e+02 3.40870e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60133e+04 -2.57101e+03 -2.58305e+05 5.82511e+02 -1.43916e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49140e+04 -8.90018e+04 1.49972e+06 2.93931e+02 2.74633e+02 Constr. rmsd 3.00151e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41716999 vol min/aver 0.302! load imb.: force 12.9% pme mesh/force 1.083 Step Time 41717000 83434.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41590e+03 2.41179e+04 1.80127e+04 1.92454e+02 3.41623e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59618e+04 -2.67384e+03 -2.58838e+05 5.66812e+02 -1.44828e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46292e+04 -9.01986e+04 1.49966e+06 2.92407e+02 -4.31211e+02 Constr. rmsd 2.90222e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41717999 vol min/aver 0.313! load imb.: force 8.8% pme mesh/force 1.098 Step Time 41718000 83436.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41757e+03 2.44557e+04 1.79791e+04 2.14233e+02 3.52864e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58057e+04 -2.30143e+03 -2.58699e+05 6.30865e+02 -1.43969e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53006e+04 -8.86682e+04 1.49977e+06 2.96000e+02 3.09534e+02 Constr. rmsd 2.91379e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41718999 vol min/aver 0.320! load imb.: force 10.3% pme mesh/force 1.102 Step Time 41719000 83438.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51645e+03 2.42862e+04 1.80871e+04 1.74595e+02 3.46640e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58946e+04 -3.06565e+03 -2.58282e+05 6.24400e+02 -1.44298e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54479e+04 -8.88496e+04 1.49974e+06 2.96789e+02 -2.93938e+02 Constr. rmsd 2.96919e-06 DD step 41719999 vol min/aver 0.322 load imb.: force 7.8% pme mesh/force 1.127 Step Time 41720000 83440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49321e+03 2.49411e+04 1.79514e+04 1.64556e+02 3.47396e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56966e+04 -2.78355e+03 -2.57664e+05 6.13397e+02 -1.43113e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61084e+04 -8.70046e+04 1.49974e+06 3.00325e+02 -3.28803e+02 Constr. rmsd 3.06721e-06 DD step 41720999 vol min/aver 0.315 load imb.: force 9.7% pme mesh/force 1.083 Step Time 41721000 83442.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47615e+03 2.45157e+04 1.78545e+04 1.72534e+02 3.52700e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59602e+04 -3.28513e+03 -2.57200e+05 6.13540e+02 -1.43366e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56992e+04 -8.76665e+04 1.49974e+06 2.98134e+02 2.15329e+02 Constr. rmsd 3.09645e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 41721999 vol min/aver 0.322! load imb.: force 9.8% pme mesh/force 1.102 Step Time 41722000 83444.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63333e+03 2.43473e+04 1.77420e+04 1.89413e+02 3.33359e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56524e+04 -2.01693e+03 -2.59241e+05 6.28065e+02 -1.44732e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63254e+04 -8.84065e+04 1.49984e+06 3.01486e+02 -1.87376e+02 Constr. rmsd 2.94395e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41722999 vol min/aver 0.322! load imb.: force 9.2% pme mesh/force 1.114 Step Time 41723000 83446.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64974e+03 2.41841e+04 1.79255e+04 1.98716e+02 3.50965e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57972e+04 -2.35575e+03 -2.58507e+05 6.49523e+02 -1.43948e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54946e+04 -8.84539e+04 1.49978e+06 2.97039e+02 -1.14133e+02 Constr. rmsd 2.89666e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41723999 vol min/aver 0.300! load imb.: force 10.5% pme mesh/force 1.069 Step Time 41724000 83448.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48332e+03 2.38685e+04 1.78287e+04 2.06190e+02 3.43597e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58253e+04 -3.35419e+03 -2.57780e+05 6.06351e+02 -1.44880e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57771e+04 -8.91026e+04 1.49983e+06 2.98551e+02 -6.36771e+02 Constr. rmsd 3.08325e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41724999 vol min/aver 0.301! load imb.: force 10.9% pme mesh/force 1.098 Step Time 41725000 83450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44096e+03 2.40548e+04 1.77887e+04 1.95791e+02 3.44957e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59458e+04 -2.24554e+03 -2.59415e+05 5.78450e+02 -1.45207e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50234e+04 -9.01835e+04 1.49998e+06 2.94517e+02 2.66757e+02 Constr. rmsd 2.93622e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 41725999 vol min/aver 0.312! load imb.: force 10.3% pme mesh/force 1.045 Step Time 41726000 83452.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38314e+03 2.45268e+04 1.80517e+04 1.64934e+02 3.44799e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58917e+04 -3.08601e+03 -2.58645e+05 6.01180e+02 -1.44663e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57196e+04 -8.89438e+04 1.49997e+06 2.98243e+02 -1.20033e+02 Constr. rmsd 3.22533e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 41726999 vol min/aver 0.315! load imb.: force 9.2% pme mesh/force 1.096 Step Time 41727000 83454.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42519e+03 2.42563e+04 1.79188e+04 1.81587e+02 3.40538e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59285e+04 -2.54289e+03 -2.58574e+05 5.96565e+02 -1.44405e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56826e+04 -8.87224e+04 1.49995e+06 2.98045e+02 -3.24061e+01 Constr. rmsd 3.09251e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 41727999 vol min/aver 0.316! load imb.: force 10.4% pme mesh/force 1.089 Step Time 41728000 83456.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47391e+03 2.44661e+04 1.79848e+04 1.80354e+02 3.47771e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58989e+04 -2.64795e+03 -2.58229e+05 5.95133e+02 -1.43800e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45978e+04 -8.92026e+04 1.49991e+06 2.92239e+02 -4.34719e+02 Constr. rmsd 2.93499e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 41728999 vol min/aver 0.285! load imb.: force 10.2% pme mesh/force 1.103 Step Time 41729000 83458.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46228e+03 2.41854e+04 1.80293e+04 1.75509e+02 3.42747e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58019e+04 -2.30296e+03 -2.58653e+05 5.82991e+02 -1.44291e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59600e+04 -8.83307e+04 1.49995e+06 2.99530e+02 -6.27515e+01 Constr. rmsd 2.94031e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 41729999 vol min/aver 0.298! load imb.: force 10.0% pme mesh/force 1.092 Step Time 41730000 83460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40344e+03 2.37941e+04 1.79539e+04 1.74566e+02 3.46036e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59085e+04 -9.90268e+02 -2.60332e+05 6.24013e+02 -1.45004e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45372e+04 -9.04666e+04 1.50001e+06 2.91914e+02 4.71579e+02 Constr. rmsd 3.04138e-06 DD step 41730999 vol min/aver 0.314 load imb.: force 9.0% pme mesh/force 1.100 Step Time 41731000 83462.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42391e+03 2.40688e+04 1.80569e+04 2.00434e+02 3.44647e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58620e+04 -2.31681e+03 -2.59235e+05 6.15006e+02 -1.44878e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45389e+04 -9.03392e+04 1.49999e+06 2.91923e+02 5.93885e+01 Constr. rmsd 2.97256e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 41731999 vol min/aver 0.314! load imb.: force 11.2% pme mesh/force 1.085 Step Time 41732000 83464.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44067e+03 2.39808e+04 1.81387e+04 1.84665e+02 3.56239e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59385e+04 -2.37553e+03 -2.59099e+05 5.64216e+02 -1.44665e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43672e+04 -9.02975e+04 1.50016e+06 2.91005e+02 1.14202e+02 Constr. rmsd 2.90456e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41732999 vol min/aver 0.311! load imb.: force 9.1% pme mesh/force 1.105 Step Time 41733000 83466.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49708e+03 2.43589e+04 1.80960e+04 2.23307e+02 3.43419e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58247e+04 -2.09166e+03 -2.58947e+05 5.92203e+02 -1.44013e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49430e+04 -8.90695e+04 1.50012e+06 2.94087e+02 -7.12567e+01 Constr. rmsd 3.11115e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41733999 vol min/aver 0.312! load imb.: force 9.8% pme mesh/force 1.087 Step Time 41734000 83468.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26007e+03 2.45499e+04 1.79129e+04 1.29198e+02 3.42011e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57729e+04 -2.30983e+03 -2.58861e+05 6.10659e+02 -1.44515e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63421e+04 -8.81731e+04 1.50043e+06 3.01575e+02 6.36193e+02 Constr. rmsd 3.05327e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 41734999 vol min/aver 0.309! load imb.: force 13.9% pme mesh/force 1.095 Step Time 41735000 83470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33716e+03 2.40093e+04 1.79424e+04 1.99450e+02 3.48174e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60455e+04 -1.74963e+03 -2.60526e+05 5.96343e+02 -1.45664e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54201e+04 -9.02442e+04 1.50039e+06 2.96640e+02 -4.10237e+01 Constr. rmsd 2.90619e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41735999 vol min/aver 0.296! load imb.: force 10.4% pme mesh/force 1.084 Step Time 41736000 83472.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49145e+03 2.44977e+04 1.80554e+04 2.04937e+02 3.44695e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60390e+04 -2.33779e+03 -2.59404e+05 6.29652e+02 -1.44377e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50709e+04 -8.93062e+04 1.50058e+06 2.94771e+02 3.47850e+02 Constr. rmsd 2.95888e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 41736999 vol min/aver 0.280! load imb.: force 9.1% pme mesh/force 1.112 Step Time 41737000 83474.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42810e+03 2.44510e+04 1.80118e+04 1.48563e+02 3.36813e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59936e+04 -2.30955e+03 -2.59142e+05 6.01580e+02 -1.44448e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48136e+04 -8.96348e+04 1.50059e+06 2.93394e+02 1.88595e+02 Constr. rmsd 2.87073e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 41737999 vol min/aver 0.298! load imb.: force 9.4% pme mesh/force 1.067 Step Time 41738000 83476.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59080e+03 2.45722e+04 1.78704e+04 1.71596e+02 3.46934e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59735e+04 -2.80760e+03 -2.58906e+05 5.79667e+02 -1.44486e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51202e+04 -8.93656e+04 1.50070e+06 2.95035e+02 2.05211e+02 Constr. rmsd 2.98449e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41738999 vol min/aver 0.325! load imb.: force 10.2% pme mesh/force 1.109 Step Time 41739000 83478.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51807e+03 2.43668e+04 1.79367e+04 1.82299e+02 3.47281e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59621e+04 -2.44364e+03 -2.58958e+05 6.23955e+02 -1.44339e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48866e+04 -8.94522e+04 1.50071e+06 2.93785e+02 2.20544e+02 Constr. rmsd 2.95355e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41739999 vol min/aver 0.325! load imb.: force 9.0% pme mesh/force 1.093 Step Time 41740000 83480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45610e+03 2.41801e+04 1.77922e+04 1.60515e+02 3.33817e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62742e+04 -3.46518e+03 -2.58332e+05 6.28742e+02 -1.44967e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50506e+04 -8.99167e+04 1.50065e+06 2.94663e+02 -4.49428e+02 Constr. rmsd 3.07347e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41740999 vol min/aver 0.350! load imb.: force 11.3% pme mesh/force 1.082 Step Time 41741000 83482.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46472e+03 2.45312e+04 1.80223e+04 1.44236e+02 3.49880e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61974e+04 -2.51887e+03 -2.59037e+05 6.29425e+02 -1.44068e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52619e+04 -8.88057e+04 1.50073e+06 2.95793e+02 1.19235e+02 Constr. rmsd 3.13027e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 41741999 vol min/aver 0.337! load imb.: force 9.1% pme mesh/force 1.083 Step Time 41742000 83484.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57321e+03 2.45755e+04 1.80237e+04 1.60002e+02 3.28743e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59326e+04 -1.98916e+03 -2.58673e+05 6.32252e+02 -1.43478e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48143e+04 -8.86632e+04 1.50085e+06 2.93398e+02 -8.41968e+01 Constr. rmsd 3.12254e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41742999 vol min/aver 0.332! load imb.: force 11.4% pme mesh/force 1.055 Step Time 41743000 83486.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48902e+03 2.45526e+04 1.77574e+04 2.07291e+02 3.44868e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59002e+04 -2.57010e+03 -2.59391e+05 6.08951e+02 -1.44997e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54759e+04 -8.95213e+04 1.50082e+06 2.96939e+02 -2.59737e+02 Constr. rmsd 2.86407e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41743999 vol min/aver 0.322! load imb.: force 9.1% pme mesh/force 1.079 Step Time 41744000 83488.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43229e+03 2.45165e+04 1.78369e+04 2.25103e+02 3.43966e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63054e+04 -2.26690e+03 -2.59801e+05 6.23600e+02 -1.44688e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49512e+04 -8.97370e+04 1.50081e+06 2.94130e+02 -3.11136e+02 Constr. rmsd 3.03669e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41744999 vol min/aver 0.316! load imb.: force 10.5% pme mesh/force 1.090 Step Time 41745000 83490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48032e+03 2.39787e+04 1.80585e+04 1.97189e+02 3.51689e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61150e+04 -1.92425e+03 -2.60112e+05 5.95571e+02 -1.45094e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50194e+04 -9.00744e+04 1.50092e+06 2.94495e+02 2.48637e+02 Constr. rmsd 3.25407e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41745999 vol min/aver 0.347! load imb.: force 13.1% pme mesh/force 1.111 Step Time 41746000 83492.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68047e+03 2.42820e+04 1.78770e+04 1.57819e+02 3.47433e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61935e+04 -3.23245e+03 -2.58633e+05 5.92235e+02 -1.44608e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51372e+04 -8.94712e+04 1.50108e+06 2.95126e+02 1.16343e+02 Constr. rmsd 3.13690e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41746999 vol min/aver 0.335! load imb.: force 10.5% pme mesh/force 1.086 Step Time 41747000 83494.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41126e+03 2.40552e+04 1.77989e+04 2.05470e+02 3.39152e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62650e+04 -2.90843e+03 -2.59352e+05 5.95204e+02 -1.45538e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56540e+04 -8.98836e+04 1.50097e+06 2.97892e+02 -1.06809e+02 Constr. rmsd 2.97322e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41747999 vol min/aver 0.315! load imb.: force 10.7% pme mesh/force 1.069 Step Time 41748000 83496.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54203e+03 2.44216e+04 1.79529e+04 1.97019e+02 3.42199e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62637e+04 -2.14025e+03 -2.59884e+05 6.20959e+02 -1.44604e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51509e+04 -8.94531e+04 1.50108e+06 2.95199e+02 3.33900e+02 Constr. rmsd 3.02910e-06 DD step 41748999 vol min/aver 0.314 load imb.: force 11.6% pme mesh/force 1.102 Step Time 41749000 83498.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59028e+03 2.43299e+04 1.80959e+04 1.78297e+02 3.50244e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63003e+04 -2.57423e+03 -2.59681e+05 5.92159e+02 -1.44666e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51377e+04 -8.95285e+04 1.50096e+06 2.95128e+02 1.44032e+02 Constr. rmsd 2.95450e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41749999 vol min/aver 0.301! load imb.: force 12.6% pme mesh/force 1.029 Step Time 41750000 83500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48263e+03 2.42873e+04 1.80454e+04 1.71233e+02 3.49599e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62733e+04 -1.98174e+03 -2.59233e+05 6.58655e+02 -1.43800e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57399e+04 -8.80600e+04 1.50093e+06 2.98352e+02 5.51597e+02 Constr. rmsd 3.11805e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 41750999 vol min/aver 0.320! load imb.: force 9.3% pme mesh/force 1.085 Step Time 41751000 83502.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45461e+03 2.42849e+04 1.82619e+04 2.13940e+02 3.47945e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59347e+04 -2.40855e+03 -2.58313e+05 6.41344e+02 -1.43450e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56396e+04 -8.78109e+04 1.50099e+06 2.97815e+02 1.28744e+01 Constr. rmsd 2.98329e-06 DD step 41751999 vol min/aver 0.318 load imb.: force 9.3% pme mesh/force 1.099 Step Time 41752000 83504.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47802e+03 2.43801e+04 1.79723e+04 2.56661e+02 3.48127e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60042e+04 -1.59606e+03 -2.59606e+05 6.06088e+02 -1.44023e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52492e+04 -8.87739e+04 1.50112e+06 2.95726e+02 8.18431e+02 Constr. rmsd 2.96421e-06 DD step 41752999 vol min/aver 0.290 load imb.: force 12.4% pme mesh/force 1.071 Step Time 41753000 83506.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41713e+03 2.46284e+04 1.81391e+04 1.83244e+02 3.44110e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58264e+04 -2.42820e+03 -2.58165e+05 6.49890e+02 -1.43308e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47273e+04 -8.85804e+04 1.50110e+06 2.92932e+02 -2.64181e+02 Constr. rmsd 3.13967e-06 DD step 41753999 vol min/aver 0.292 load imb.: force 13.9% pme mesh/force 1.096 Step Time 41754000 83508.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51973e+03 2.43615e+04 1.80325e+04 2.05124e+02 3.42284e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59148e+04 -2.41762e+03 -2.58545e+05 5.83118e+02 -1.43923e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61203e+04 -8.78029e+04 1.50114e+06 3.00388e+02 7.93137e+00 Constr. rmsd 3.06338e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41754999 vol min/aver 0.276! load imb.: force 8.8% pme mesh/force 1.062 Step Time 41755000 83510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55168e+03 2.44996e+04 1.80028e+04 1.91880e+02 3.44810e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59966e+04 -2.24613e+03 -2.58751e+05 6.12373e+02 -1.43694e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54890e+04 -8.82053e+04 1.50111e+06 2.97009e+02 1.69766e+02 Constr. rmsd 3.06886e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41755999 vol min/aver 0.284! load imb.: force 12.5% pme mesh/force 1.097 Step Time 41756000 83512.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47545e+03 2.47657e+04 1.79451e+04 1.54693e+02 3.46549e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61712e+04 -2.36850e+03 -2.58383e+05 6.24648e+02 -1.43149e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57504e+04 -8.73985e+04 1.50109e+06 2.98408e+02 1.96167e+02 Constr. rmsd 3.11974e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 41756999 vol min/aver 0.296! load imb.: force 9.8% pme mesh/force 1.088 Step Time 41757000 83514.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52964e+03 2.42535e+04 1.80884e+04 1.83403e+02 3.41714e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61391e+04 -2.03670e+03 -2.58401e+05 6.73936e+02 -1.43153e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55032e+04 -8.76497e+04 1.50107e+06 2.97085e+02 -1.08020e+02 Constr. rmsd 3.20325e-06 DD step 41757999 vol min/aver 0.309 load imb.: force 10.8% pme mesh/force 1.063 Step Time 41758000 83516.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42170e+03 2.42533e+04 1.80773e+04 1.79439e+02 3.43948e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61266e+04 -2.47300e+03 -2.58961e+05 5.98446e+02 -1.44337e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45735e+04 -8.97638e+04 1.50108e+06 2.92109e+02 -1.94775e+02 Constr. rmsd 3.02554e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41758999 vol min/aver 0.304! load imb.: force 10.4% pme mesh/force 1.079 Step Time 41759000 83518.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44185e+03 2.41227e+04 1.79083e+04 1.96992e+02 3.37406e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58218e+04 -2.21535e+03 -2.59007e+05 6.51988e+02 -1.44704e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51007e+04 -8.96036e+04 1.50120e+06 2.94930e+02 -3.89762e+02 Constr. rmsd 3.01824e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41759999 vol min/aver 0.320! load imb.: force 8.1% pme mesh/force 1.116 Step Time 41760000 83520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43400e+03 2.48997e+04 1.79243e+04 1.87064e+02 3.42364e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58861e+04 -1.93268e+03 -2.58557e+05 6.11763e+02 -1.43123e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48138e+04 -8.83095e+04 1.50127e+06 2.93395e+02 1.02616e+02 Constr. rmsd 2.89828e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41760999 vol min/aver 0.312! load imb.: force 10.6% pme mesh/force 1.061 Step Time 41761000 83522.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56158e+03 2.44753e+04 1.81314e+04 2.02052e+02 3.35069e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59517e+04 -2.74885e+03 -2.57924e+05 6.13779e+02 -1.43386e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53621e+04 -8.80244e+04 1.50130e+06 2.96330e+02 -3.61235e+02 Constr. rmsd 3.01059e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41761999 vol min/aver 0.321! load imb.: force 8.1% pme mesh/force 1.114 Step Time 41762000 83524.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49093e+03 2.47332e+04 1.81389e+04 1.31792e+02 3.43293e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60267e+04 -2.23058e+03 -2.58802e+05 5.90156e+02 -1.43488e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53070e+04 -8.81812e+04 1.50139e+06 2.96035e+02 -2.14034e+02 Constr. rmsd 2.87334e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41762999 vol min/aver 0.308! load imb.: force 11.2% pme mesh/force 1.123 Step Time 41763000 83526.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43810e+03 2.45941e+04 1.80849e+04 2.00099e+02 3.44447e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58093e+04 -2.54127e+03 -2.58328e+05 6.17488e+02 -1.43681e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54459e+04 -8.82349e+04 1.50139e+06 2.96778e+02 1.79713e+02 Constr. rmsd 3.06247e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 41763999 vol min/aver 0.305! load imb.: force 11.0% pme mesh/force 1.080 Step Time 41764000 83528.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39369e+03 2.37777e+04 1.79473e+04 1.75260e+02 3.37186e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59237e+04 -2.14304e+03 -2.59298e+05 6.11204e+02 -1.45240e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56881e+04 -8.95522e+04 1.50134e+06 2.98075e+02 -1.12024e+02 Constr. rmsd 3.14092e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41764999 vol min/aver 0.302! load imb.: force 10.3% pme mesh/force 1.093 Step Time 41765000 83530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47088e+03 2.44516e+04 1.79787e+04 1.76807e+02 3.49312e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59641e+04 -2.43294e+03 -2.58658e+05 6.03146e+02 -1.43953e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46546e+04 -8.92983e+04 1.50149e+06 2.92543e+02 2.09958e+02 Constr. rmsd 2.86966e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41765999 vol min/aver 0.322! load imb.: force 10.2% pme mesh/force 1.065 Step Time 41766000 83532.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64923e+03 2.41738e+04 1.79969e+04 1.88018e+02 3.45168e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60807e+04 -2.51100e+03 -2.58782e+05 6.06957e+02 -1.44146e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54600e+04 -8.86860e+04 1.50161e+06 2.96854e+02 2.32644e+02 Constr. rmsd 3.06997e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41766999 vol min/aver 0.335! load imb.: force 12.4% pme mesh/force 1.103 Step Time 41767000 83534.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52988e+03 2.40093e+04 1.80695e+04 1.96103e+02 3.54775e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59603e+04 -2.61053e+03 -2.58635e+05 6.25477e+02 -1.44308e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56242e+04 -8.86836e+04 1.50161e+06 2.97733e+02 7.81861e+01 Constr. rmsd 2.97609e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41767999 vol min/aver 0.355! load imb.: force 9.0% pme mesh/force 1.103 Step Time 41768000 83536.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55509e+03 2.49774e+04 1.78575e+04 2.12467e+02 3.38529e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57025e+04 -2.64266e+03 -2.57685e+05 6.25517e+02 -1.43012e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55347e+04 -8.74777e+04 1.50173e+06 2.97253e+02 -1.30144e+02 Constr. rmsd 3.05529e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41768999 vol min/aver 0.325! load imb.: force 13.9% pme mesh/force 1.095 Step Time 41769000 83538.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51436e+03 2.45554e+04 1.77653e+04 1.68250e+02 3.46068e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58197e+04 -2.99866e+03 -2.57624e+05 6.32689e+02 -1.43706e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53333e+04 -8.83725e+04 1.50181e+06 2.96176e+02 -2.42103e+02 Constr. rmsd 2.97119e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 41769999 vol min/aver 0.319! load imb.: force 14.0% pme mesh/force 1.073 Step Time 41770000 83540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65127e+03 2.46804e+04 1.77748e+04 1.58653e+02 3.33171e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60105e+04 -2.56164e+03 -2.58726e+05 6.15068e+02 -1.44066e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54562e+04 -8.86093e+04 1.50160e+06 2.96833e+02 -1.68904e+02 Constr. rmsd 2.93555e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 41770999 vol min/aver 0.311! load imb.: force 8.4% pme mesh/force 1.088 Step Time 41771000 83542.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33729e+03 2.46835e+04 1.79976e+04 2.13046e+02 3.50103e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59941e+04 -2.78613e+03 -2.58221e+05 6.23574e+02 -1.43657e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56104e+04 -8.80465e+04 1.50164e+06 2.97659e+02 1.54446e+01 Constr. rmsd 3.04492e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 41771999 vol min/aver 0.322! load imb.: force 10.5% pme mesh/force 1.125 Step Time 41772000 83544.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48698e+03 2.48981e+04 1.78735e+04 2.00208e+02 3.44031e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57712e+04 -2.79046e+03 -2.57163e+05 6.15498e+02 -1.42668e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60233e+04 -8.66443e+04 1.50173e+06 2.99869e+02 -2.26393e+01 Constr. rmsd 3.06608e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41772999 vol min/aver 0.346! load imb.: force 10.9% pme mesh/force 1.070 Step Time 41773000 83546.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50100e+03 2.45148e+04 1.78120e+04 2.13579e+02 3.46653e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59658e+04 -2.97476e+03 -2.57892e+05 6.27741e+02 -1.43765e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57969e+04 -8.79684e+04 1.50187e+06 2.98657e+02 -7.93206e+01 Constr. rmsd 2.94994e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41773999 vol min/aver 0.368! load imb.: force 14.0% pme mesh/force 1.087 Step Time 41774000 83548.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38902e+03 2.45004e+04 1.78840e+04 1.79498e+02 3.54035e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60695e+04 -2.12668e+03 -2.59127e+05 6.41031e+02 -1.44050e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55807e+04 -8.84696e+04 1.50195e+06 2.97500e+02 -1.54491e+02 Constr. rmsd 3.01568e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 41774999 vol min/aver 0.349! load imb.: force 10.2% pme mesh/force 1.055 Step Time 41775000 83550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47529e+03 2.44363e+04 1.80155e+04 1.81127e+02 3.47666e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61258e+04 -3.02109e+03 -2.58725e+05 6.08225e+02 -1.44428e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50093e+04 -8.94184e+04 1.50198e+06 2.94441e+02 -4.85307e+01 Constr. rmsd 2.84522e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41775999 vol min/aver 0.333! load imb.: force 14.4% pme mesh/force 1.077 Step Time 41776000 83552.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37027e+03 2.43435e+04 1.80342e+04 1.81542e+02 3.47134e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60462e+04 -2.77134e+03 -2.58480e+05 6.42870e+02 -1.44161e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54236e+04 -8.87375e+04 1.50190e+06 2.96659e+02 -1.29745e+02 Constr. rmsd 2.98627e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41776999 vol min/aver 0.312! load imb.: force 10.4% pme mesh/force 1.045 Step Time 41777000 83554.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51514e+03 2.39473e+04 1.80790e+04 1.57925e+02 3.53383e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62065e+04 -3.19889e+03 -2.58265e+05 6.44013e+02 -1.44380e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58661e+04 -8.85142e+04 1.50193e+06 2.99027e+02 -1.27571e+02 Constr. rmsd 3.19051e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41777999 vol min/aver 0.283! load imb.: force 13.7% pme mesh/force 1.076 Step Time 41778000 83556.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53829e+03 2.44741e+04 1.80185e+04 1.83870e+02 3.39847e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59676e+04 -2.32699e+03 -2.58988e+05 6.43547e+02 -1.44090e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50287e+04 -8.90615e+04 1.50212e+06 2.94545e+02 2.89642e+02 Constr. rmsd 2.99468e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41778999 vol min/aver 0.304! load imb.: force 12.9% pme mesh/force 1.091 Step Time 41779000 83558.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41647e+03 2.43609e+04 1.80667e+04 2.07008e+02 3.47818e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60350e+04 -2.59593e+03 -2.58847e+05 6.24398e+02 -1.44254e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51077e+04 -8.91464e+04 1.50213e+06 2.94968e+02 2.65730e+02 Constr. rmsd 3.06308e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41779999 vol min/aver 0.330! load imb.: force 9.0% pme mesh/force 1.080 Step Time 41780000 83560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55562e+03 2.44184e+04 1.78838e+04 1.60022e+02 3.35375e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58800e+04 -2.40009e+03 -2.58829e+05 6.62502e+02 -1.44315e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47354e+04 -8.95799e+04 1.50198e+06 2.92975e+02 -3.31769e+02 Constr. rmsd 2.96559e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 41780999 vol min/aver 0.324! load imb.: force 11.7% pme mesh/force 1.160 Step Time 41781000 83562.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35360e+03 2.43680e+04 1.78613e+04 2.05890e+02 3.45324e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60266e+04 -2.47176e+03 -2.58680e+05 6.04606e+02 -1.44278e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50832e+04 -8.91951e+04 1.50214e+06 2.94837e+02 6.69692e+01 Constr. rmsd 2.98501e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41781999 vol min/aver 0.297! load imb.: force 9.6% pme mesh/force 1.081 Step Time 41782000 83564.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36496e+03 2.45974e+04 1.78552e+04 2.03818e+02 3.39461e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58385e+04 -2.22842e+03 -2.58831e+05 6.33727e+02 -1.44171e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53567e+04 -8.88142e+04 1.50217e+06 2.96301e+02 -9.29684e+01 Constr. rmsd 2.91109e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41782999 vol min/aver 0.302! load imb.: force 13.1% pme mesh/force 1.070 Step Time 41783000 83566.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52035e+03 2.37817e+04 1.79277e+04 1.54150e+02 3.38321e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59655e+04 -1.79350e+03 -2.59471e+05 6.11394e+02 -1.44920e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51777e+04 -8.97423e+04 1.50226e+06 2.95343e+02 -6.49563e+01 Constr. rmsd 2.98143e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41783999 vol min/aver 0.290! load imb.: force 11.1% pme mesh/force 1.087 Step Time 41784000 83568.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55438e+03 2.44541e+04 1.80094e+04 1.65875e+02 3.47728e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58654e+04 -2.41929e+03 -2.59035e+05 6.67336e+02 -1.44260e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60831e+04 -8.81771e+04 1.50238e+06 3.00189e+02 -9.00470e+01 Constr. rmsd 3.05355e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41784999 vol min/aver 0.311! load imb.: force 11.4% pme mesh/force 1.073 Step Time 41785000 83570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68912e+03 2.47217e+04 1.80803e+04 1.75700e+02 3.42023e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60065e+04 -2.19940e+03 -2.58979e+05 6.19936e+02 -1.43465e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60644e+04 -8.74006e+04 1.50225e+06 3.00089e+02 4.56488e+02 Constr. rmsd 3.07288e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41785999 vol min/aver 0.307! load imb.: force 9.5% pme mesh/force 1.079 Step Time 41786000 83572.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44551e+03 2.45735e+04 1.80181e+04 1.69120e+02 3.50452e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58909e+04 -2.70733e+03 -2.58317e+05 6.63935e+02 -1.43758e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51340e+04 -8.86243e+04 1.50227e+06 2.95109e+02 1.73659e+01 Constr. rmsd 3.01592e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41786999 vol min/aver 0.317! load imb.: force 9.2% pme mesh/force 1.049 Step Time 41787000 83574.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54257e+03 2.46942e+04 1.79834e+04 1.95473e+02 3.41560e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60074e+04 -2.62982e+03 -2.58861e+05 6.20156e+02 -1.44032e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57564e+04 -8.82755e+04 1.50240e+06 2.98440e+02 -7.18240e+02 Constr. rmsd 2.96928e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41787999 vol min/aver 0.331! load imb.: force 13.2% pme mesh/force 1.107 Step Time 41788000 83576.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47460e+03 2.45063e+04 1.78696e+04 2.01220e+02 3.44480e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57454e+04 -2.06373e+03 -2.58779e+05 6.43732e+02 -1.43958e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56471e+04 -8.83105e+04 1.50236e+06 2.97855e+02 2.82567e+01 Constr. rmsd 3.02287e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 41788999 vol min/aver 0.321! load imb.: force 13.7% pme mesh/force 1.076 Step Time 41789000 83578.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58792e+03 2.43027e+04 1.78100e+04 2.00692e+02 3.38060e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58410e+04 -2.65256e+03 -2.58595e+05 5.95579e+02 -1.44529e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55536e+04 -8.89751e+04 1.50226e+06 2.97355e+02 -9.51777e+01 Constr. rmsd 3.03759e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41789999 vol min/aver 0.295! load imb.: force 11.5% pme mesh/force 1.096 Step Time 41790000 83580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36552e+03 2.44239e+04 1.79173e+04 1.92548e+02 3.45334e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59121e+04 -1.79452e+03 -2.59845e+05 6.31926e+02 -1.44743e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49941e+04 -8.97485e+04 1.50241e+06 2.94360e+02 -1.52213e+02 Constr. rmsd 2.99226e-06 DD step 41790999 vol min/aver 0.274 load imb.: force 9.7% pme mesh/force 1.104 Step Time 41791000 83582.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42512e+03 2.42519e+04 1.78366e+04 1.57961e+02 3.55154e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58024e+04 -2.52143e+03 -2.58605e+05 6.12748e+02 -1.44489e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56819e+04 -8.88067e+04 1.50244e+06 2.98041e+02 2.82167e+02 Constr. rmsd 3.02602e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 41791999 vol min/aver 0.280! load imb.: force 11.2% pme mesh/force 1.086 Step Time 41792000 83584.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65948e+03 2.42589e+04 1.78540e+04 1.80515e+02 3.40477e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59709e+04 -2.75011e+03 -2.57687e+05 6.24864e+02 -1.43483e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58195e+04 -8.76638e+04 1.50253e+06 2.98778e+02 -3.56849e+02 Constr. rmsd 3.08561e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41792999 vol min/aver 0.290! load imb.: force 9.3% pme mesh/force 1.085 Step Time 41793000 83586.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71492e+03 2.41655e+04 1.80539e+04 1.79518e+02 3.46317e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59961e+04 -2.56770e+03 -2.58865e+05 6.07378e+02 -1.44253e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54969e+04 -8.87556e+04 1.50256e+06 2.97051e+02 -4.68038e+02 Constr. rmsd 3.06610e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41793999 vol min/aver 0.300! load imb.: force 9.8% pme mesh/force 1.086 Step Time 41794000 83588.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36298e+03 2.40945e+04 1.80169e+04 1.70580e+02 3.42610e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57166e+04 -2.18607e+03 -2.58950e+05 6.35365e+02 -1.44713e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57767e+04 -8.89362e+04 1.50265e+06 2.98549e+02 -1.35033e+02 Constr. rmsd 3.07497e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41794999 vol min/aver 0.301! load imb.: force 12.8% pme mesh/force 1.066 Step Time 41795000 83590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38472e+03 2.43535e+04 1.79454e+04 1.84846e+02 3.36419e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58192e+04 -2.18676e+03 -2.59460e+05 6.62481e+02 -1.44932e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54194e+04 -8.95131e+04 1.50258e+06 2.96637e+02 -8.12465e+01 Constr. rmsd 2.99468e-06 DD step 41795999 vol min/aver 0.299 load imb.: force 11.8% pme mesh/force 1.107 Step Time 41796000 83592.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22283e+03 2.40066e+04 1.79950e+04 1.95257e+02 3.55072e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60763e+04 -2.16059e+03 -2.59642e+05 6.08752e+02 -1.45147e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41821e+04 -9.09648e+04 1.50278e+06 2.90014e+02 2.97956e+02 Constr. rmsd 3.00052e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41796999 vol min/aver 0.311! load imb.: force 8.9% pme mesh/force 1.099 Step Time 41797000 83594.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42842e+03 2.39449e+04 1.79292e+04 1.82633e+02 3.49198e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57357e+04 -2.19048e+03 -2.60199e+05 6.56810e+02 -1.46020e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47691e+04 -9.12506e+04 1.50282e+06 2.93156e+02 -4.68623e+02 Constr. rmsd 3.00579e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41797999 vol min/aver 0.294! load imb.: force 11.4% pme mesh/force 1.044 Step Time 41798000 83596.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42782e+03 2.39471e+04 1.79134e+04 2.14592e+02 3.49845e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59528e+04 -1.49403e+03 -2.60671e+05 6.01117e+02 -1.45609e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52669e+04 -9.03425e+04 1.50283e+06 2.95820e+02 9.69781e+02 Constr. rmsd 3.03182e-06 DD step 41798999 vol min/aver 0.309 load imb.: force 9.9% pme mesh/force 1.101 Step Time 41799000 83598.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52886e+03 2.35636e+04 1.79882e+04 1.98034e+02 3.50535e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61511e+04 -1.70642e+03 -2.60352e+05 6.21022e+02 -1.45502e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49637e+04 -9.05387e+04 1.50288e+06 2.94197e+02 9.10680e+00 Constr. rmsd 2.97746e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41799999 vol min/aver 0.336! load imb.: force 15.9% pme mesh/force 1.078 Step Time 41800000 83600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65793e+03 2.41869e+04 1.79384e+04 1.71096e+02 3.41058e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59970e+04 -1.73254e+03 -2.59907e+05 6.01804e+02 -1.44675e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52716e+04 -8.94039e+04 1.50305e+06 2.95845e+02 -2.34938e+02 Constr. rmsd 2.98979e-06 DD step 41800999 vol min/aver 0.312 load imb.: force 10.8% pme mesh/force 1.093 Step Time 41801000 83602.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48704e+03 2.43980e+04 1.78339e+04 1.94104e+02 3.37563e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59911e+04 -2.73371e+03 -2.58525e+05 5.99853e+02 -1.44379e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48676e+04 -8.95118e+04 1.50303e+06 2.93683e+02 -2.11614e+02 Constr. rmsd 2.94145e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41801999 vol min/aver 0.297! load imb.: force 11.3% pme mesh/force 1.095 Step Time 41802000 83604.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28967e+03 2.44629e+04 1.79484e+04 1.80500e+02 3.30694e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58362e+04 -2.92063e+03 -2.59179e+05 6.15619e+02 -1.45460e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44957e+04 -9.09641e+04 1.50296e+06 2.91692e+02 -3.03896e+02 Constr. rmsd 2.85978e-06 DD step 41802999 vol min/aver 0.302 load imb.: force 11.4% pme mesh/force 1.068 Step Time 41803000 83606.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49860e+03 2.46628e+04 1.79819e+04 2.13955e+02 3.44815e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58428e+04 -2.77516e+03 -2.59011e+05 6.22856e+02 -1.44515e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50345e+04 -8.94806e+04 1.50306e+06 2.94577e+02 -2.02348e+02 Constr. rmsd 2.95551e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41803999 vol min/aver 0.293! load imb.: force 9.7% pme mesh/force 1.098 Step Time 41804000 83608.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50690e+03 2.42968e+04 1.79119e+04 1.86686e+02 3.46276e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60487e+04 -2.05529e+03 -2.60091e+05 6.47074e+02 -1.45085e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59754e+04 -8.91100e+04 1.50313e+06 2.99612e+02 2.45835e+02 Constr. rmsd 3.12027e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41804999 vol min/aver 0.288! load imb.: force 10.2% pme mesh/force 1.059 Step Time 41805000 83610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44730e+03 2.46555e+04 1.79983e+04 1.96459e+02 3.47091e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59197e+04 -2.15043e+03 -2.58980e+05 5.92311e+02 -1.43850e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55115e+04 -8.83381e+04 1.50322e+06 2.97130e+02 3.20622e+02 Constr. rmsd 2.92103e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41805999 vol min/aver 0.308! load imb.: force 11.1% pme mesh/force 1.078 Step Time 41806000 83612.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52942e+03 2.44114e+04 1.79429e+04 1.99491e+02 3.46690e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59479e+04 -1.73851e+03 -2.59467e+05 5.98107e+02 -1.44109e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54105e+04 -8.86987e+04 1.50317e+06 2.96589e+02 3.73282e+02 Constr. rmsd 3.09031e-06 DD step 41806999 vol min/aver 0.310 load imb.: force 10.7% pme mesh/force 1.098 Step Time 41807000 83614.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42515e+03 2.41911e+04 1.79917e+04 1.55476e+02 3.41624e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61111e+04 -2.95921e+03 -2.59054e+05 6.22538e+02 -1.45100e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56339e+04 -8.94663e+04 1.50315e+06 2.97785e+02 -1.01986e+02 Constr. rmsd 2.85264e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41807999 vol min/aver 0.305! load imb.: force 11.3% pme mesh/force 1.075 Step Time 41808000 83616.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58304e+03 2.44834e+04 1.80339e+04 1.77966e+02 3.42989e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56552e+04 -1.91255e+03 -2.58854e+05 5.90807e+02 -1.43812e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.68135e+04 -8.69985e+04 1.50319e+06 3.04098e+02 3.18465e+01 Constr. rmsd 3.09458e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41808999 vol min/aver 0.312! load imb.: force 10.9% pme mesh/force 1.110 Step Time 41809000 83618.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60262e+03 2.45139e+04 1.79678e+04 1.98878e+02 3.47541e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59612e+04 -2.97851e+03 -2.57867e+05 6.18308e+02 -1.43508e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54282e+04 -8.80793e+04 1.50323e+06 2.96684e+02 -9.62848e+01 Constr. rmsd 3.08410e-06 DD step 41809999 vol min/aver 0.314 load imb.: force 9.9% pme mesh/force 1.105 Step Time 41810000 83620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57403e+03 2.42309e+04 1.80790e+04 2.00844e+02 3.43357e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61328e+04 -1.70639e+03 -2.59575e+05 6.01617e+02 -1.44029e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55576e+04 -8.84715e+04 1.50326e+06 2.97376e+02 3.76889e+02 Constr. rmsd 2.92603e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41810999 vol min/aver 0.337! load imb.: force 11.6% pme mesh/force 1.053 Step Time 41811000 83622.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49201e+03 2.47066e+04 1.79084e+04 1.57266e+02 3.45867e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59850e+04 -2.10165e+03 -2.59484e+05 6.22715e+02 -1.44255e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54193e+04 -8.88356e+04 1.50341e+06 2.96636e+02 3.29344e+02 Constr. rmsd 3.10412e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41811999 vol min/aver 0.352! load imb.: force 9.9% pme mesh/force 1.098 Step Time 41812000 83624.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37183e+03 2.45289e+04 1.79894e+04 2.15639e+02 3.50531e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59262e+04 -2.12467e+03 -2.59273e+05 6.40006e+02 -1.44221e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52175e+04 -8.90031e+04 1.50332e+06 2.95556e+02 -5.35982e+01 Constr. rmsd 3.00341e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41812999 vol min/aver 0.345! load imb.: force 11.0% pme mesh/force 1.107 Step Time 41813000 83626.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53985e+03 2.40222e+04 1.78033e+04 1.80629e+02 3.36286e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59221e+04 -2.04143e+03 -2.59723e+05 6.16125e+02 -1.45317e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51764e+04 -9.01410e+04 1.50339e+06 2.95336e+02 -2.47956e+01 Constr. rmsd 3.04276e-06 DD step 41813999 vol min/aver 0.345 load imb.: force 12.5% pme mesh/force 1.046 Step Time 41814000 83628.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49454e+03 2.44747e+04 1.79788e+04 1.77675e+02 3.41003e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56584e+04 -2.75436e+03 -2.58421e+05 6.24435e+02 -1.44356e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55657e+04 -8.87906e+04 1.50345e+06 2.97420e+02 4.28310e+02 Constr. rmsd 2.97751e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41814999 vol min/aver 0.345! load imb.: force 11.3% pme mesh/force 1.090 Step Time 41815000 83630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56304e+03 2.42584e+04 1.79162e+04 1.58286e+02 3.45047e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59811e+04 -1.88235e+03 -2.60171e+05 6.17755e+02 -1.45108e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52012e+04 -8.99069e+04 1.50356e+06 2.95469e+02 -1.58006e+02 Constr. rmsd 2.90189e-06 DD step 41815999 vol min/aver 0.343 load imb.: force 11.6% pme mesh/force 1.100 Step Time 41816000 83632.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21709e+03 2.42559e+04 1.79757e+04 1.81485e+02 3.47901e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59534e+04 -2.39609e+03 -2.59079e+05 6.23729e+02 -1.44789e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56524e+04 -8.91362e+04 1.50338e+06 2.97884e+02 4.42451e+02 Constr. rmsd 3.01845e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41816999 vol min/aver 0.355! load imb.: force 14.6% pme mesh/force 1.102 Step Time 41817000 83634.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64235e+03 2.42560e+04 1.81557e+04 1.51666e+02 3.35587e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58516e+04 -2.12606e+03 -2.59411e+05 6.35846e+02 -1.44488e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58861e+04 -8.86021e+04 1.50344e+06 2.99135e+02 5.86869e+01 Constr. rmsd 3.09967e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41817999 vol min/aver 0.367! load imb.: force 10.1% pme mesh/force 1.086 Step Time 41818000 83636.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55586e+03 2.46010e+04 1.79511e+04 1.93369e+02 3.35634e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58705e+04 -1.96792e+03 -2.59267e+05 6.31872e+02 -1.44074e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52355e+04 -8.88389e+04 1.50342e+06 2.95652e+02 3.56839e+02 Constr. rmsd 2.96799e-06 DD step 41818999 vol min/aver 0.355 load imb.: force 7.9% pme mesh/force 1.060 Step Time 41819000 83638.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71231e+03 2.45092e+04 1.78980e+04 1.63247e+02 3.48684e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59788e+04 -2.61055e+03 -2.58428e+05 6.25628e+02 -1.43664e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55779e+04 -8.80865e+04 1.50352e+06 2.97485e+02 1.10726e+02 Constr. rmsd 3.05123e-06 DD step 41819999 vol min/aver 0.352 load imb.: force 13.6% pme mesh/force 1.063 Step Time 41820000 83640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41091e+03 2.43340e+04 1.79729e+04 1.62157e+02 3.61155e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62228e+04 -2.02535e+03 -2.59882e+05 6.59768e+02 -1.44533e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51801e+04 -8.93530e+04 1.50366e+06 2.95355e+02 9.22005e+02 Constr. rmsd 2.96260e-06 DD step 41820999 vol min/aver 0.347 load imb.: force 9.0% pme mesh/force 1.095 Step Time 41821000 83642.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36637e+03 2.40969e+04 1.79331e+04 1.86980e+02 3.42432e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60094e+04 -2.09461e+03 -2.59896e+05 6.32287e+02 -1.45341e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49404e+04 -9.04005e+04 1.50353e+06 2.94073e+02 6.46422e+01 Constr. rmsd 2.87861e-06 DD step 41821999 vol min/aver 0.361 load imb.: force 10.1% pme mesh/force 1.089 Step Time 41822000 83644.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37124e+03 2.44694e+04 1.78065e+04 2.15340e+02 3.48586e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61319e+04 -2.66422e+03 -2.59444e+05 6.46796e+02 -1.44981e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53182e+04 -8.96626e+04 1.50370e+06 2.96095e+02 -4.19816e+01 Constr. rmsd 2.92593e-06 DD step 41822999 vol min/aver 0.340 load imb.: force 9.1% pme mesh/force 1.102 Step Time 41823000 83646.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48869e+03 2.43006e+04 1.80779e+04 1.53433e+02 3.45180e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61400e+04 -2.51584e+03 -2.59180e+05 5.73139e+02 -1.44510e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49781e+04 -8.95323e+04 1.50373e+06 2.94275e+02 2.62375e+02 Constr. rmsd 3.00570e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41823999 vol min/aver 0.340! load imb.: force 9.7% pme mesh/force 1.065 Step Time 41824000 83648.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56750e+03 2.45296e+04 1.78384e+04 2.03063e+02 3.54175e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62288e+04 -3.08396e+03 -2.58484e+05 6.24284e+02 -1.44035e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50956e+04 -8.89390e+04 1.50380e+06 2.94903e+02 -2.11154e+01 Constr. rmsd 3.03193e-06 DD step 41824999 vol min/aver 0.329 load imb.: force 9.9% pme mesh/force 1.060 Step Time 41825000 83650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48731e+03 2.42065e+04 1.79402e+04 1.71296e+02 3.36079e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60083e+04 -2.36883e+03 -2.59031e+05 6.07853e+02 -1.44617e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52664e+04 -8.93511e+04 1.50367e+06 2.95817e+02 -3.33744e+02 Constr. rmsd 2.93816e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41825999 vol min/aver 0.336! load imb.: force 12.0% pme mesh/force 1.080 Step Time 41826000 83652.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45671e+03 2.41437e+04 1.78562e+04 1.97252e+02 3.41732e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60234e+04 -2.24393e+03 -2.58974e+05 6.04843e+02 -1.44519e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52953e+04 -8.92234e+04 1.50366e+06 2.95972e+02 -3.53150e+01 Constr. rmsd 2.91027e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 41826999 vol min/aver 0.337! load imb.: force 9.1% pme mesh/force 1.088 Step Time 41827000 83654.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53006e+03 2.41658e+04 1.80044e+04 2.08440e+02 3.46545e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59482e+04 -2.46991e+03 -2.59231e+05 6.00183e+02 -1.44779e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52539e+04 -8.95247e+04 1.50376e+06 2.95751e+02 -1.68252e+02 Constr. rmsd 3.03680e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41827999 vol min/aver 0.345! load imb.: force 12.8% pme mesh/force 1.082 Step Time 41828000 83656.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30440e+03 2.41393e+04 1.79485e+04 2.10750e+02 3.47954e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59642e+04 -2.61376e+03 -2.58770e+05 6.00756e+02 -1.44736e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54243e+04 -8.93122e+04 1.50382e+06 2.96663e+02 2.37416e+02 Constr. rmsd 2.97649e-06 DD step 41828999 vol min/aver 0.342 load imb.: force 13.7% pme mesh/force 1.068 Step Time 41829000 83658.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46712e+03 2.46997e+04 1.78732e+04 2.02987e+02 3.47577e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62270e+04 -3.03523e+03 -2.58659e+05 5.94522e+02 -1.44154e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52265e+04 -8.89270e+04 1.50409e+06 2.95604e+02 4.37402e+01 Constr. rmsd 3.19915e-06 DD step 41829999 vol min/aver 0.342 load imb.: force 10.9% pme mesh/force 1.098 Step Time 41830000 83660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57130e+03 2.42298e+04 1.78914e+04 1.80566e+02 3.46128e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59053e+04 -2.10940e+03 -2.59114e+05 6.16086e+02 -1.44368e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58042e+04 -8.85634e+04 1.50396e+06 2.98696e+02 -1.48883e+02 Constr. rmsd 2.97339e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41830999 vol min/aver 0.344! load imb.: force 10.7% pme mesh/force 1.079 Step Time 41831000 83662.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53294e+03 2.38634e+04 1.79579e+04 1.90043e+02 3.49699e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59762e+04 -2.24400e+03 -2.59207e+05 6.24652e+02 -1.44809e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53258e+04 -8.94831e+04 1.50396e+06 2.96135e+02 2.61404e+02 Constr. rmsd 3.04591e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41831999 vol min/aver 0.345! load imb.: force 9.3% pme mesh/force 1.082 Step Time 41832000 83664.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66017e+03 2.43371e+04 1.79590e+04 1.56358e+02 3.46254e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60810e+04 -2.70132e+03 -2.58538e+05 6.31011e+02 -1.43952e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47595e+04 -8.91925e+04 1.50409e+06 2.93104e+02 1.93029e+02 Constr. rmsd 2.91693e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41832999 vol min/aver 0.339! load imb.: force 11.6% pme mesh/force 1.097 Step Time 41833000 83666.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53117e+03 2.41386e+04 1.78888e+04 1.49424e+02 3.36128e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60389e+04 -2.21665e+03 -2.59621e+05 6.24303e+02 -1.45105e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50180e+04 -9.00869e+04 1.50413e+06 2.94488e+02 -5.76519e+02 Constr. rmsd 2.93723e-06 DD step 41833999 vol min/aver 0.329 load imb.: force 10.9% pme mesh/force 1.099 Step Time 41834000 83668.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41176e+03 2.41882e+04 1.78793e+04 1.81901e+02 3.33447e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58653e+04 -2.31706e+03 -2.59815e+05 6.24204e+02 -1.45647e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49977e+04 -9.06494e+04 1.50418e+06 2.94379e+02 -2.48832e+02 Constr. rmsd 3.01024e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41834999 vol min/aver 0.330! load imb.: force 12.4% pme mesh/force 1.096 Step Time 41835000 83670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40103e+03 2.38891e+04 1.78923e+04 1.74485e+02 3.37252e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59349e+04 -2.59223e+03 -2.59507e+05 6.10392e+02 -1.45824e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.39748e+04 -9.18497e+04 1.50414e+06 2.88904e+02 -3.91803e+02 Constr. rmsd 3.02757e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41835999 vol min/aver 0.334! load imb.: force 12.6% pme mesh/force 1.073 Step Time 41836000 83672.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53401e+03 2.43095e+04 1.78442e+04 2.00445e+02 3.44445e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59670e+04 -2.01150e+03 -2.59323e+05 6.44771e+02 -1.44390e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47634e+04 -8.96267e+04 1.50421e+06 2.93125e+02 3.48745e+02 Constr. rmsd 2.97883e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41836999 vol min/aver 0.333! load imb.: force 9.1% pme mesh/force 1.105 Step Time 41837000 83674.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43428e+03 2.43424e+04 1.79639e+04 2.07914e+02 3.48420e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60311e+04 -2.59997e+03 -2.58856e+05 6.33598e+02 -1.44359e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52893e+04 -8.90695e+04 1.50424e+06 2.95940e+02 4.44678e+01 Constr. rmsd 2.87574e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41837999 vol min/aver 0.329! load imb.: force 14.8% pme mesh/force 1.099 Step Time 41838000 83676.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49294e+03 2.42544e+04 1.79854e+04 1.72404e+02 3.52255e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61871e+04 -1.86566e+03 -2.60413e+05 5.89071e+02 -1.45075e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48706e+04 -9.02041e+04 1.50449e+06 2.93699e+02 3.04307e+02 Constr. rmsd 3.06448e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41838999 vol min/aver 0.343! load imb.: force 9.6% pme mesh/force 1.066 Step Time 41839000 83678.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44983e+03 2.44294e+04 1.80348e+04 1.84473e+02 3.45008e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60920e+04 -2.49222e+03 -2.59664e+05 6.05074e+02 -1.44910e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49106e+04 -8.99998e+04 1.50453e+06 2.93913e+02 1.74535e+02 Constr. rmsd 2.96461e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 41839999 vol min/aver 0.337! load imb.: force 9.5% pme mesh/force 1.096 Step Time 41840000 83680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25866e+03 2.42679e+04 1.79935e+04 2.02388e+02 3.55746e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63750e+04 -2.22345e+03 -2.59909e+05 6.27434e+02 -1.44850e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49125e+04 -8.99380e+04 1.50433e+06 2.93923e+02 5.99316e+02 Constr. rmsd 3.01822e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41840999 vol min/aver 0.336! load imb.: force 10.3% pme mesh/force 1.107 Step Time 41841000 83682.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65998e+03 2.43149e+04 1.80044e+04 1.91229e+02 3.42341e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61633e+04 -2.17479e+03 -2.59962e+05 6.13139e+02 -1.44767e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53005e+04 -8.94660e+04 1.50431e+06 2.96000e+02 2.30509e+02 Constr. rmsd 3.13548e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41841999 vol min/aver 0.338! load imb.: force 10.5% pme mesh/force 1.114 Step Time 41842000 83684.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54022e+03 2.43546e+04 1.79306e+04 1.85041e+02 3.36888e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62335e+04 -2.31899e+03 -2.60069e+05 6.00060e+02 -1.45175e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48981e+04 -9.02772e+04 1.50444e+06 2.93846e+02 -1.62507e+02 Constr. rmsd 2.91847e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 41842999 vol min/aver 0.343! load imb.: force 11.5% pme mesh/force 1.102 Step Time 41843000 83686.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53091e+03 2.45359e+04 1.80649e+04 1.63797e+02 3.49614e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59642e+04 -2.07920e+03 -2.59948e+05 6.67556e+02 -1.44604e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60141e+04 -8.85901e+04 1.50450e+06 2.99820e+02 -8.14634e+01 Constr. rmsd 3.08267e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 41843999 vol min/aver 0.353! load imb.: force 10.6% pme mesh/force 1.099 Step Time 41844000 83688.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40977e+03 2.43589e+04 1.81212e+04 1.84411e+02 3.44007e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61699e+04 -2.29933e+03 -2.59550e+05 6.09844e+02 -1.44555e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53239e+04 -8.92313e+04 1.50456e+06 2.96125e+02 6.43450e+01 Constr. rmsd 2.98556e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 41844999 vol min/aver 0.354! load imb.: force 11.5% pme mesh/force 1.102 Step Time 41845000 83690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49341e+03 2.40239e+04 1.80312e+04 1.86087e+02 3.50170e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62778e+04 -2.23138e+03 -2.60028e+05 6.20880e+02 -1.45124e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55162e+04 -8.96079e+04 1.50448e+06 2.97155e+02 2.76480e+01 Constr. rmsd 3.16312e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41845999 vol min/aver 0.341! load imb.: force 10.9% pme mesh/force 1.086 Step Time 41846000 83692.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58056e+03 2.44940e+04 1.80840e+04 1.88973e+02 3.43544e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59534e+04 -2.27412e+03 -2.59387e+05 6.39249e+02 -1.44285e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59529e+04 -8.83325e+04 1.50453e+06 2.99492e+02 4.47535e+01 Constr. rmsd 2.94091e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 41846999 vol min/aver 0.325! load imb.: force 10.0% pme mesh/force 1.071 Step Time 41847000 83694.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55189e+03 2.44561e+04 1.80296e+04 1.97102e+02 3.33004e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59238e+04 -2.34887e+03 -2.58779e+05 6.72224e+02 -1.43967e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57917e+04 -8.81757e+04 1.50471e+06 2.98629e+02 -7.52926e+00 Constr. rmsd 3.02238e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41847999 vol min/aver 0.326! load imb.: force 10.6% pme mesh/force 1.098 Step Time 41848000 83696.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49781e+03 2.44604e+04 1.78887e+04 2.41190e+02 3.54160e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59637e+04 -2.90096e+03 -2.58806e+05 6.25874e+02 -1.44488e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51438e+04 -8.93439e+04 1.50487e+06 2.95161e+02 4.54023e+01 Constr. rmsd 2.98781e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41848999 vol min/aver 0.320! load imb.: force 10.5% pme mesh/force 1.087 Step Time 41849000 83698.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49462e+03 2.39397e+04 1.79460e+04 1.67865e+02 3.45424e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60595e+04 -2.66851e+03 -2.59483e+05 6.15303e+02 -1.45474e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47692e+04 -9.07047e+04 1.50484e+06 2.93156e+02 -1.18594e+02 Constr. rmsd 2.95333e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41849999 vol min/aver 0.367! load imb.: force 16.7% pme mesh/force 1.029 Step Time 41850000 83700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53039e+03 2.43056e+04 1.79181e+04 1.79355e+02 3.49107e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58436e+04 -2.70691e+03 -2.59076e+05 6.78562e+02 -1.44836e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56110e+04 -8.92246e+04 1.50493e+06 2.97662e+02 -1.06642e+02 Constr. rmsd 2.97681e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41850999 vol min/aver 0.343! load imb.: force 10.8% pme mesh/force 1.086 Step Time 41851000 83702.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48260e+03 2.45025e+04 1.79982e+04 2.02384e+02 3.45538e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59226e+04 -1.93643e+03 -2.59782e+05 6.20181e+02 -1.44535e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59358e+04 -8.85989e+04 1.50491e+06 2.99401e+02 5.73148e+02 Constr. rmsd 3.14863e-06 DD step 41851999 vol min/aver 0.339 load imb.: force 11.2% pme mesh/force 1.105 Step Time 41852000 83704.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55332e+03 2.45720e+04 1.81314e+04 1.86151e+02 3.43572e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56495e+04 -3.13964e+03 -2.58188e+05 5.89061e+02 -1.44210e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52780e+04 -8.89321e+04 1.50497e+06 2.95880e+02 1.57079e+02 Constr. rmsd 3.02920e-06 DD step 41852999 vol min/aver 0.341 load imb.: force 10.5% pme mesh/force 1.103 Step Time 41853000 83706.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31258e+03 2.43236e+04 1.77469e+04 1.52171e+02 3.44982e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60205e+04 -2.89363e+03 -2.58181e+05 6.00765e+02 -1.44468e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51351e+04 -8.93329e+04 1.50487e+06 2.95115e+02 -1.71753e+02 Constr. rmsd 3.11483e-06 DD step 41853999 vol min/aver 0.359 load imb.: force 14.5% pme mesh/force 1.053 Step Time 41854000 83708.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48693e+03 2.43295e+04 1.79094e+04 2.07551e+02 3.46248e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59217e+04 -3.09285e+03 -2.58454e+05 5.88495e+02 -1.44641e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54447e+04 -8.91963e+04 1.50484e+06 2.96772e+02 -1.34112e+02 Constr. rmsd 3.02416e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41854999 vol min/aver 0.307! load imb.: force 11.0% pme mesh/force 1.036 Step Time 41855000 83710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30866e+03 2.46797e+04 1.79982e+04 2.20507e+02 3.45382e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58181e+04 -2.75796e+03 -2.58342e+05 6.40596e+02 -1.43981e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60236e+04 -8.79571e+04 1.50486e+06 2.99871e+02 1.78718e+02 Constr. rmsd 2.98408e-06 DD step 41855999 vol min/aver 0.323 load imb.: force 9.1% pme mesh/force 1.119 Step Time 41856000 83712.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46567e+03 2.43578e+04 1.78743e+04 2.12142e+02 3.51806e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57985e+04 -2.16051e+03 -2.58340e+05 6.57470e+02 -1.43617e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54565e+04 -8.81603e+04 1.50497e+06 2.96835e+02 2.31573e+02 Constr. rmsd 3.04902e-06 DD step 41856999 vol min/aver 0.327 load imb.: force 11.4% pme mesh/force 1.086 Step Time 41857000 83714.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47788e+03 2.44197e+04 1.79230e+04 2.03360e+02 3.44125e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58791e+04 -2.98777e+03 -2.58220e+05 6.34470e+02 -1.44229e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49853e+04 -8.92435e+04 1.50502e+06 2.94313e+02 1.65787e+02 Constr. rmsd 2.94400e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41857999 vol min/aver 0.328! load imb.: force 9.1% pme mesh/force 1.084 Step Time 41858000 83716.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42814e+03 2.44618e+04 1.79491e+04 1.46611e+02 3.42393e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56996e+04 -2.85431e+03 -2.58546e+05 6.51933e+02 -1.44639e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53154e+04 -8.93234e+04 1.50506e+06 2.96080e+02 -2.28102e+02 Constr. rmsd 3.02206e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41858999 vol min/aver 0.325! load imb.: force 9.3% pme mesh/force 1.085 Step Time 41859000 83718.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42587e+03 2.44227e+04 1.80673e+04 1.55596e+02 3.38738e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57495e+04 -1.78404e+03 -2.59320e+05 6.68771e+02 -1.44227e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58731e+04 -8.83538e+04 1.50503e+06 2.99065e+02 2.01160e+02 Constr. rmsd 3.18716e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41859999 vol min/aver 0.334! load imb.: force 12.2% pme mesh/force 1.122 Step Time 41860000 83720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53593e+03 2.43757e+04 1.80326e+04 2.05056e+02 3.46045e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57325e+04 -2.49325e+03 -2.58633e+05 6.29275e+02 -1.44154e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44424e+04 -8.97119e+04 1.50518e+06 2.91407e+02 -1.83760e+02 Constr. rmsd 2.82248e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41860999 vol min/aver 0.343! load imb.: force 9.7% pme mesh/force 1.072 Step Time 41861000 83722.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47908e+03 2.38520e+04 1.81039e+04 1.74931e+02 3.62060e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60480e+04 -2.02134e+03 -2.60087e+05 6.37039e+02 -1.45193e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56375e+04 -8.95554e+04 1.50534e+06 2.97804e+02 3.48905e+02 Constr. rmsd 3.31219e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41861999 vol min/aver 0.349! load imb.: force 11.1% pme mesh/force 1.065 Step Time 41862000 83724.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31526e+03 2.47679e+04 1.80216e+04 1.76150e+02 3.53337e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55875e+04 -2.52575e+03 -2.58724e+05 6.49220e+02 -1.44198e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49774e+04 -8.92209e+04 1.50527e+06 2.94271e+02 6.62150e+01 Constr. rmsd 3.04813e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 41862999 vol min/aver 0.354! load imb.: force 13.0% pme mesh/force 1.099 Step Time 41863000 83726.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60372e+03 2.37983e+04 1.79811e+04 1.82712e+02 3.43260e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58481e+04 -2.94799e+03 -2.58785e+05 6.56153e+02 -1.45230e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54578e+04 -8.97721e+04 1.50524e+06 2.96842e+02 -4.42480e+02 Constr. rmsd 3.08085e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 41863999 vol min/aver 0.328! load imb.: force 9.5% pme mesh/force 1.085 Step Time 41864000 83728.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55212e+03 2.33886e+04 1.79145e+04 2.13046e+02 3.48494e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57385e+04 -2.22364e+03 -2.59847e+05 6.30962e+02 -1.46148e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53595e+04 -9.07882e+04 1.50538e+06 2.96316e+02 7.32126e+01 Constr. rmsd 3.02438e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41864999 vol min/aver 0.342! load imb.: force 11.4% pme mesh/force 1.082 Step Time 41865000 83730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50853e+03 2.41597e+04 1.80005e+04 1.76538e+02 3.57756e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58516e+04 -2.54082e+03 -2.59393e+05 6.39422e+02 -1.45020e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50726e+04 -8.99479e+04 1.50552e+06 2.94780e+02 1.91983e+02 Constr. rmsd 3.06008e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41865999 vol min/aver 0.323! load imb.: force 10.0% pme mesh/force 1.098 Step Time 41866000 83732.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47536e+03 2.44862e+04 1.78585e+04 1.97263e+02 3.47194e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59907e+04 -2.63096e+03 -2.58739e+05 6.30581e+02 -1.44260e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55585e+04 -8.87011e+04 1.50551e+06 2.97381e+02 4.67632e+02 Constr. rmsd 3.00997e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41866999 vol min/aver 0.322! load imb.: force 11.4% pme mesh/force 1.075 Step Time 41867000 83734.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42139e+03 2.39962e+04 1.78439e+04 1.98993e+02 3.41626e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57690e+04 -1.66970e+03 -2.60044e+05 6.48609e+02 -1.45419e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49338e+04 -9.04854e+04 1.50554e+06 2.94037e+02 3.03309e+02 Constr. rmsd 3.07696e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41867999 vol min/aver 0.360! load imb.: force 9.5% pme mesh/force 1.116 Step Time 41868000 83736.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30280e+03 2.40943e+04 1.80690e+04 1.77610e+02 3.38732e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59038e+04 -2.20831e+03 -2.59583e+05 6.04797e+02 -1.45252e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55066e+04 -8.97452e+04 1.50547e+06 2.97103e+02 4.38042e+01 Constr. rmsd 3.14129e-06 DD step 41868999 vol min/aver 0.365 load imb.: force 11.1% pme mesh/force 1.101 Step Time 41869000 83738.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47240e+03 2.42393e+04 1.80418e+04 1.81114e+02 3.45822e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60412e+04 -2.84421e+03 -2.58483e+05 6.00958e+02 -1.44292e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45627e+04 -8.97294e+04 1.50550e+06 2.92051e+02 1.53824e+02 Constr. rmsd 3.06448e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41869999 vol min/aver 0.355! load imb.: force 11.6% pme mesh/force 1.094 Step Time 41870000 83740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49607e+03 2.41112e+04 1.80492e+04 1.80819e+02 3.44707e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58002e+04 -2.06945e+03 -2.59890e+05 6.32272e+02 -1.45242e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50357e+04 -9.02065e+04 1.50538e+06 2.94583e+02 2.47407e+02 Constr. rmsd 3.02077e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41870999 vol min/aver 0.335! load imb.: force 11.3% pme mesh/force 1.048 Step Time 41871000 83742.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32517e+03 2.39914e+04 1.79256e+04 1.75512e+02 3.41890e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57052e+04 -2.87669e+03 -2.58271e+05 6.11865e+02 -1.44994e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52520e+04 -8.97419e+04 1.50539e+06 2.95740e+02 -1.00912e+02 Constr. rmsd 2.96318e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41871999 vol min/aver 0.325! load imb.: force 8.7% pme mesh/force 1.102 Step Time 41872000 83744.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43829e+03 2.46804e+04 1.80537e+04 1.44879e+02 3.38041e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56560e+04 -2.48360e+03 -2.58628e+05 5.87460e+02 -1.44171e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57549e+04 -8.84159e+04 1.50555e+06 2.98432e+02 1.31963e+02 Constr. rmsd 3.08249e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41872999 vol min/aver 0.341! load imb.: force 9.6% pme mesh/force 1.100 Step Time 41873000 83746.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35007e+03 2.44564e+04 1.79017e+04 1.76974e+02 3.40354e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55568e+04 -2.30205e+03 -2.58348e+05 5.98050e+02 -1.44207e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56840e+04 -8.85228e+04 1.50560e+06 2.98053e+02 2.37947e+02 Constr. rmsd 3.07434e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41873999 vol min/aver 0.353! load imb.: force 13.9% pme mesh/force 1.070 Step Time 41874000 83748.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47778e+03 2.45888e+04 1.80246e+04 1.97853e+02 3.38084e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55097e+04 -1.75579e+03 -2.59386e+05 6.39577e+02 -1.44323e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51524e+04 -8.91702e+04 1.50569e+06 2.95207e+02 2.84568e+02 Constr. rmsd 2.87483e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 41874999 vol min/aver 0.320! load imb.: force 9.1% pme mesh/force 1.074 Step Time 41875000 83750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46116e+03 2.44803e+04 1.78606e+04 2.10326e+02 3.37772e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57479e+04 -2.33979e+03 -2.58817e+05 6.38239e+02 -1.44381e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51677e+04 -8.92133e+04 1.50547e+06 2.95289e+02 -1.23717e+02 Constr. rmsd 2.93937e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 41875999 vol min/aver 0.349! load imb.: force 16.0% pme mesh/force 1.075 Step Time 41876000 83752.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46338e+03 2.43342e+04 1.80427e+04 1.79385e+02 3.38187e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56623e+04 -2.72232e+03 -2.58059e+05 6.01063e+02 -1.44117e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54980e+04 -8.86187e+04 1.50545e+06 2.97057e+02 -3.98763e+02 Constr. rmsd 2.92315e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41876999 vol min/aver 0.330! load imb.: force 11.0% pme mesh/force 1.080 Step Time 41877000 83754.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54933e+03 2.44710e+04 1.79409e+04 1.57083e+02 3.49991e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59375e+04 -2.41084e+03 -2.58413e+05 6.51373e+02 -1.43617e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53994e+04 -8.82174e+04 1.50558e+06 2.96529e+02 8.50705e+01 Constr. rmsd 3.07992e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41877999 vol min/aver 0.312! load imb.: force 10.1% pme mesh/force 1.108 Step Time 41878000 83756.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66722e+03 2.49973e+04 1.82796e+04 1.75165e+02 3.45305e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54733e+04 -2.36052e+03 -2.58242e+05 6.20611e+02 -1.42936e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58209e+04 -8.71154e+04 1.50567e+06 2.98785e+02 1.60840e+02 Constr. rmsd 3.17166e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41878999 vol min/aver 0.313! load imb.: force 12.7% pme mesh/force 1.055 Step Time 41879000 83758.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56580e+03 2.44219e+04 1.80518e+04 1.90145e+02 3.47667e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56983e+04 -2.98732e+03 -2.57692e+05 6.30158e+02 -1.43645e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55363e+04 -8.81085e+04 1.50557e+06 2.97262e+02 -1.31362e+02 Constr. rmsd 3.09526e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41879999 vol min/aver 0.310! load imb.: force 11.4% pme mesh/force 1.066 Step Time 41880000 83760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45087e+03 2.39694e+04 1.82213e+04 2.14173e+02 3.45884e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53717e+04 -2.52524e+03 -2.58357e+05 6.38069e+02 -1.44558e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50190e+04 -8.95391e+04 1.50552e+06 2.94493e+02 -1.73780e+02 Constr. rmsd 3.07716e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41880999 vol min/aver 0.314! load imb.: force 9.1% pme mesh/force 1.064 Step Time 41881000 83762.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43998e+03 2.43268e+04 1.79550e+04 1.63478e+02 3.37982e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53359e+04 -2.53796e+03 -2.58338e+05 5.97734e+02 -1.44677e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54726e+04 -8.92041e+04 1.50566e+06 2.96921e+02 -2.64339e+02 Constr. rmsd 3.05156e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41881999 vol min/aver 0.330! load imb.: force 10.8% pme mesh/force 1.117 Step Time 41882000 83764.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31416e+03 2.47018e+04 1.81163e+04 2.15269e+02 3.50980e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.52470e+04 -2.11483e+03 -2.58245e+05 6.06885e+02 -1.43649e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51857e+04 -8.84631e+04 1.50590e+06 2.95386e+02 6.21114e+02 Constr. rmsd 2.84549e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41882999 vol min/aver 0.317! load imb.: force 12.2% pme mesh/force 1.065 Step Time 41883000 83766.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55811e+03 2.41362e+04 1.79553e+04 1.72263e+02 3.47488e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54708e+04 -2.47376e+03 -2.58795e+05 5.94644e+02 -1.44906e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56032e+04 -8.93030e+04 1.50601e+06 2.97620e+02 -3.20353e+02 Constr. rmsd 3.03357e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41883999 vol min/aver 0.319! load imb.: force 10.2% pme mesh/force 1.110 Step Time 41884000 83768.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69873e+03 2.42733e+04 1.80157e+04 1.99865e+02 3.39364e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55868e+04 -2.50899e+03 -2.58748e+05 5.94306e+02 -1.44495e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51392e+04 -8.93558e+04 1.50609e+06 2.95137e+02 3.04825e+02 Constr. rmsd 2.94182e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41884999 vol min/aver 0.309! load imb.: force 10.0% pme mesh/force 1.053 Step Time 41885000 83770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61137e+03 2.40316e+04 1.79137e+04 2.01570e+02 3.56318e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56929e+04 -2.24471e+03 -2.59072e+05 6.12809e+02 -1.44690e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52371e+04 -8.94524e+04 1.50611e+06 2.95661e+02 2.77229e+02 Constr. rmsd 2.90230e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41885999 vol min/aver 0.324! load imb.: force 15.1% pme mesh/force 1.091 Step Time 41886000 83772.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39949e+03 2.44470e+04 1.80210e+04 1.88558e+02 3.49593e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55915e+04 -1.99372e+03 -2.58920e+05 5.93757e+02 -1.44176e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50631e+04 -8.91130e+04 1.50614e+06 2.94729e+02 3.90657e+02 Constr. rmsd 2.90118e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41886999 vol min/aver 0.316! load imb.: force 11.4% pme mesh/force 1.105 Step Time 41887000 83774.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36284e+03 2.40659e+04 1.80785e+04 1.64955e+02 3.46789e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55708e+04 -1.61138e+03 -2.60348e+05 6.14135e+02 -1.45634e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47501e+04 -9.08842e+04 1.50620e+06 2.93054e+02 1.91791e+02 Constr. rmsd 3.03455e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 41887999 vol min/aver 0.317! load imb.: force 9.7% pme mesh/force 1.094 Step Time 41888000 83776.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32184e+03 2.40024e+04 1.79871e+04 1.77499e+02 3.58236e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56440e+04 -2.24524e+03 -2.59188e+05 6.04142e+02 -1.45114e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48768e+04 -9.02367e+04 1.50622e+06 2.93732e+02 6.37957e+02 Constr. rmsd 3.02903e-06 DD step 41888999 vol min/aver 0.310 load imb.: force 8.6% pme mesh/force 1.075 Step Time 41889000 83778.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35099e+03 2.41067e+04 1.80598e+04 1.75983e+02 3.52897e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58916e+04 -1.72753e+03 -2.59999e+05 6.63641e+02 -1.44949e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58969e+04 -8.90524e+04 1.50624e+06 2.99192e+02 7.11653e+02 Constr. rmsd 3.00320e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41889999 vol min/aver 0.311! load imb.: force 11.8% pme mesh/force 1.117 Step Time 41890000 83780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48759e+03 2.47909e+04 1.79280e+04 1.76686e+02 3.43888e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55520e+04 -2.81014e+03 -2.58321e+05 6.23421e+02 -1.44134e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47019e+04 -8.94317e+04 1.50614e+06 2.92796e+02 -1.13284e+01 Constr. rmsd 2.99467e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41890999 vol min/aver 0.330! load imb.: force 9.2% pme mesh/force 1.050 Step Time 41891000 83782.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60973e+03 2.41047e+04 1.78273e+04 1.78181e+02 3.43950e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56055e+04 -2.12522e+03 -2.59103e+05 6.20309e+02 -1.44843e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60425e+04 -8.88003e+04 1.50606e+06 2.99972e+02 -2.28596e+02 Constr. rmsd 2.88216e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41891999 vol min/aver 0.318! load imb.: force 11.8% pme mesh/force 1.050 Step Time 41892000 83784.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.73225e+03 2.40124e+04 1.81713e+04 2.14100e+02 3.39950e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55224e+04 -2.94339e+03 -2.57745e+05 5.95544e+02 -1.44041e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47955e+04 -8.92455e+04 1.50626e+06 2.93297e+02 -2.74304e+02 Constr. rmsd 3.07695e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41892999 vol min/aver 0.349! load imb.: force 9.6% pme mesh/force 1.101 Step Time 41893000 83786.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46529e+03 2.40645e+04 1.79583e+04 1.50181e+02 3.46064e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59335e+04 -2.29529e+03 -2.58885e+05 6.33194e+02 -1.44515e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49243e+04 -8.95906e+04 1.50622e+06 2.93986e+02 -1.46486e+02 Constr. rmsd 2.95244e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41893999 vol min/aver 0.335! load imb.: force 10.9% pme mesh/force 1.082 Step Time 41894000 83788.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50503e+03 2.41103e+04 1.79855e+04 2.22387e+02 3.51983e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59480e+04 -2.36869e+03 -2.59066e+05 6.43041e+02 -1.44501e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60680e+04 -8.84332e+04 1.50641e+06 3.00108e+02 -4.38170e+02 Constr. rmsd 3.22558e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41894999 vol min/aver 0.324! load imb.: force 11.8% pme mesh/force 1.083 Step Time 41895000 83790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34241e+03 2.43648e+04 1.79044e+04 1.76354e+02 3.45372e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57105e+04 -2.33232e+03 -2.59089e+05 6.40791e+02 -1.44828e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52178e+04 -8.96103e+04 1.50646e+06 2.95557e+02 6.72288e+02 Constr. rmsd 2.94723e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41895999 vol min/aver 0.347! load imb.: force 9.9% pme mesh/force 1.064 Step Time 41896000 83792.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32448e+03 2.45389e+04 1.80796e+04 2.01543e+02 3.48502e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59916e+04 -2.42169e+03 -2.59212e+05 6.12158e+02 -1.44401e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53954e+04 -8.90054e+04 1.50663e+06 2.96508e+02 1.05039e+02 Constr. rmsd 2.96450e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 41896999 vol min/aver 0.346! load imb.: force 11.7% pme mesh/force 1.081 Step Time 41897000 83794.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42231e+03 2.40808e+04 1.80710e+04 1.74468e+02 3.42443e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59233e+04 -2.87699e+03 -2.58735e+05 6.01961e+02 -1.44914e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54019e+04 -8.95118e+04 1.50652e+06 2.96543e+02 2.86131e+02 Constr. rmsd 3.11847e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41897999 vol min/aver 0.346! load imb.: force 11.0% pme mesh/force 1.079 Step Time 41898000 83796.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42080e+03 2.45986e+04 1.80823e+04 1.97031e+02 3.40275e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57086e+04 -2.16504e+03 -2.58806e+05 6.72033e+02 -1.43889e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49763e+04 -8.89129e+04 1.50648e+06 2.94265e+02 -1.38682e+01 Constr. rmsd 2.87166e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41898999 vol min/aver 0.333! load imb.: force 12.8% pme mesh/force 1.091 Step Time 41899000 83798.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55158e+03 2.42849e+04 1.80030e+04 2.28548e+02 3.35438e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56103e+04 -1.75798e+03 -2.59548e+05 6.71048e+02 -1.44602e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53202e+04 -8.92819e+04 1.50647e+06 2.96105e+02 -1.85339e+02 Constr. rmsd 2.97077e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41899999 vol min/aver 0.339! load imb.: force 9.9% pme mesh/force 1.046 Step Time 41900000 83800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43171e+03 2.44774e+04 1.78668e+04 2.16474e+02 3.36004e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57621e+04 -2.78081e+03 -2.58097e+05 5.88954e+02 -1.44174e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53728e+04 -8.88012e+04 1.50654e+06 2.96387e+02 -1.29377e+02 Constr. rmsd 3.04582e-06 DD step 41900999 vol min/aver 0.312 load imb.: force 7.7% pme mesh/force 1.081 Step Time 41901000 83802.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50010e+03 2.38258e+04 1.78798e+04 1.96418e+02 3.40351e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59004e+04 -1.84351e+03 -2.60247e+05 6.02275e+02 -1.45782e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46783e+04 -9.11040e+04 1.50661e+06 2.92670e+02 -3.18481e+02 Constr. rmsd 2.89472e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41901999 vol min/aver 0.335! load imb.: force 9.8% pme mesh/force 1.096 Step Time 41902000 83804.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46553e+03 2.39081e+04 1.79842e+04 1.93113e+02 3.36878e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58705e+04 -2.19211e+03 -2.60100e+05 6.08177e+02 -1.45893e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49389e+04 -9.09542e+04 1.50672e+06 2.94065e+02 -1.13068e+02 Constr. rmsd 2.82332e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 41902999 vol min/aver 0.320! load imb.: force 14.5% pme mesh/force 1.102 Step Time 41903000 83806.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62568e+03 2.43905e+04 1.80056e+04 1.68883e+02 3.46001e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59991e+04 -2.47050e+03 -2.59128e+05 5.89894e+02 -1.44359e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53068e+04 -8.90520e+04 1.50663e+06 2.96034e+02 -1.08960e+02 Constr. rmsd 2.97202e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41903999 vol min/aver 0.317! load imb.: force 12.7% pme mesh/force 1.053 Step Time 41904000 83808.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65591e+03 2.44640e+04 1.80489e+04 2.00539e+02 3.49336e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57772e+04 -2.32194e+03 -2.58984e+05 6.05967e+02 -1.44060e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49069e+04 -8.91535e+04 1.50656e+06 2.93893e+02 -6.68580e+00 Constr. rmsd 3.00743e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41904999 vol min/aver 0.316! load imb.: force 10.6% pme mesh/force 1.054 Step Time 41905000 83810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52748e+03 2.41984e+04 1.78372e+04 1.97632e+02 3.49655e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58372e+04 -2.66873e+03 -2.58476e+05 6.16182e+02 -1.44434e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58697e+04 -8.85643e+04 1.50663e+06 2.99047e+02 -1.21428e+02 Constr. rmsd 3.03521e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41905999 vol min/aver 0.329! load imb.: force 13.5% pme mesh/force 1.094 Step Time 41906000 83812.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33636e+03 2.44211e+04 1.79559e+04 1.86382e+02 3.34902e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58452e+04 -2.77709e+03 -2.58333e+05 6.29279e+02 -1.44386e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52807e+04 -8.91058e+04 1.50657e+06 2.95894e+02 -3.24743e+02 Constr. rmsd 3.03003e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41906999 vol min/aver 0.334! load imb.: force 10.6% pme mesh/force 1.074 Step Time 41907000 83814.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59437e+03 2.42941e+04 1.77954e+04 1.96859e+02 3.46830e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59561e+04 -2.35849e+03 -2.58471e+05 6.48499e+02 -1.43876e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52948e+04 -8.85812e+04 1.50648e+06 2.95970e+02 -1.52262e+02 Constr. rmsd 3.07120e-06 DD step 41907999 vol min/aver 0.349 load imb.: force 14.5% pme mesh/force 1.080 Step Time 41908000 83816.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46767e+03 2.46928e+04 1.80953e+04 1.64644e+02 3.46555e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57453e+04 -2.12637e+03 -2.58265e+05 6.39455e+02 -1.43121e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50497e+04 -8.80713e+04 1.50654e+06 2.94657e+02 -2.01659e+02 Constr. rmsd 3.17866e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41908999 vol min/aver 0.353! load imb.: force 13.5% pme mesh/force 1.080 Step Time 41909000 83818.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41439e+03 2.42808e+04 1.79443e+04 2.11089e+02 3.43366e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57269e+04 -1.63772e+03 -2.58923e+05 6.31769e+02 -1.43918e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49461e+04 -8.89720e+04 1.50659e+06 2.94103e+02 2.46967e+02 Constr. rmsd 2.90341e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41909999 vol min/aver 0.335! load imb.: force 9.6% pme mesh/force 1.113 Step Time 41910000 83820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47448e+03 2.42175e+04 1.78163e+04 1.91717e+02 3.51809e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59812e+04 -2.64834e+03 -2.58487e+05 6.19232e+02 -1.44316e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45850e+04 -8.97312e+04 1.50662e+06 2.92171e+02 -2.26394e+02 Constr. rmsd 3.00785e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 41910999 vol min/aver 0.332! load imb.: force 13.3% pme mesh/force 1.134 Step Time 41911000 83822.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46465e+03 2.42292e+04 1.78230e+04 1.90787e+02 3.48456e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58126e+04 -2.98911e+03 -2.59136e+05 6.47405e+02 -1.45473e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50964e+04 -9.03766e+04 1.50682e+06 2.94908e+02 2.04828e+01 Constr. rmsd 2.85746e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41911999 vol min/aver 0.317! load imb.: force 10.1% pme mesh/force 1.035 Step Time 41912000 83824.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63904e+03 2.40682e+04 1.77173e+04 2.14618e+02 3.46711e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56869e+04 -2.13950e+03 -2.58789e+05 6.07338e+02 -1.44528e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52465e+04 -8.92811e+04 1.50690e+06 2.95711e+02 1.56155e+02 Constr. rmsd 2.88375e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41912999 vol min/aver 0.346! load imb.: force 10.2% pme mesh/force 1.099 Step Time 41913000 83826.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30831e+03 2.44898e+04 1.79906e+04 2.04700e+02 3.45625e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53942e+04 -2.68110e+03 -2.57897e+05 6.02455e+02 -1.44131e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54039e+04 -8.87276e+04 1.50699e+06 2.96553e+02 1.37094e+02 Constr. rmsd 3.17020e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41913999 vol min/aver 0.328! load imb.: force 11.5% pme mesh/force 1.103 Step Time 41914000 83828.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45126e+03 2.42352e+04 1.80909e+04 1.76788e+02 3.39540e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57376e+04 -2.84862e+03 -2.58730e+05 6.12326e+02 -1.44879e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54479e+04 -8.94315e+04 1.50715e+06 2.96789e+02 -1.08991e+02 Constr. rmsd 3.13724e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 41914999 vol min/aver 0.297! load imb.: force 12.9% pme mesh/force 1.052 Step Time 41915000 83830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35167e+03 2.46818e+04 1.80846e+04 1.85991e+02 3.46818e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58022e+04 -2.03759e+03 -2.58934e+05 6.33419e+02 -1.43764e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56220e+04 -8.81419e+04 1.50724e+06 2.97721e+02 2.26780e+02 Constr. rmsd 2.97830e-06 DD step 41915999 vol min/aver 0.323 load imb.: force 11.3% pme mesh/force 1.053 Step Time 41916000 83832.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37466e+03 2.43617e+04 1.79706e+04 1.81102e+02 3.39604e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57817e+04 -2.68958e+03 -2.58247e+05 6.57085e+02 -1.44214e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50092e+04 -8.92048e+04 1.50712e+06 2.94441e+02 -5.04459e+01 Constr. rmsd 3.05398e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41916999 vol min/aver 0.315! load imb.: force 12.1% pme mesh/force 1.039 Step Time 41917000 83834.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45898e+03 2.43789e+04 1.77134e+04 2.21493e+02 3.41576e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58403e+04 -2.15812e+03 -2.59230e+05 6.43464e+02 -1.44715e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60578e+04 -8.86576e+04 1.50731e+06 3.00054e+02 2.37919e+02 Constr. rmsd 2.98340e-06 DD step 41917999 vol min/aver 0.325 load imb.: force 10.8% pme mesh/force 1.051 Step Time 41918000 83836.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51751e+03 2.46891e+04 1.79176e+04 1.96862e+02 3.48791e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58583e+04 -3.04858e+03 -2.57427e+05 6.33616e+02 -1.43175e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57237e+04 -8.74512e+04 1.50741e+06 2.98265e+02 -1.75122e+02 Constr. rmsd 3.07806e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41918999 vol min/aver 0.320! load imb.: force 8.8% pme mesh/force 1.117 Step Time 41919000 83838.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50144e+03 2.48956e+04 1.79880e+04 1.87511e+02 3.47448e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58267e+04 -2.53103e+03 -2.58181e+05 6.16831e+02 -1.43222e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49950e+04 -8.82268e+04 1.50751e+06 2.94365e+02 3.17030e+01 Constr. rmsd 3.02389e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 41919999 vol min/aver 0.326! load imb.: force 10.0% pme mesh/force 1.096 Step Time 41920000 83840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47204e+03 2.43347e+04 1.80728e+04 1.65848e+02 3.41979e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59033e+04 -2.86512e+03 -2.58191e+05 6.19807e+02 -1.44068e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50603e+04 -8.90075e+04 1.50741e+06 2.94714e+02 -3.83637e+02 Constr. rmsd 2.98264e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41920999 vol min/aver 0.345! load imb.: force 8.5% pme mesh/force 1.112 Step Time 41921000 83842.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38826e+03 2.41438e+04 1.80001e+04 1.89791e+02 3.56049e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59929e+04 -2.34294e+03 -2.59706e+05 6.06717e+02 -1.45167e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54238e+04 -8.97432e+04 1.50732e+06 2.96660e+02 2.03961e+02 Constr. rmsd 2.99393e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41921999 vol min/aver 0.329! load imb.: force 9.7% pme mesh/force 1.080 Step Time 41922000 83844.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47221e+03 2.45174e+04 1.79547e+04 2.11100e+02 3.47138e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56631e+04 -2.23749e+03 -2.58705e+05 6.20048e+02 -1.44032e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53569e+04 -8.86751e+04 1.50750e+06 2.96302e+02 3.14408e+02 Constr. rmsd 3.01213e-06 DD step 41922999 vol min/aver 0.335 load imb.: force 12.8% pme mesh/force 1.053 Step Time 41923000 83846.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44198e+03 2.45139e+04 1.78447e+04 1.83351e+02 3.47612e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59658e+04 -2.54328e+03 -2.58898e+05 6.44017e+02 -1.44372e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54166e+04 -8.89550e+04 1.50747e+06 2.96622e+02 7.59577e+01 Constr. rmsd 2.93505e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41923999 vol min/aver 0.344! load imb.: force 11.5% pme mesh/force 1.077 Step Time 41924000 83848.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64795e+03 2.39259e+04 1.79792e+04 1.84494e+02 3.45303e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59610e+04 -2.32883e+03 -2.58964e+05 6.34504e+02 -1.44506e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62016e+04 -8.83048e+04 1.50727e+06 3.00823e+02 -3.40389e+02 Constr. rmsd 3.03348e-06 DD step 41924999 vol min/aver 0.334 load imb.: force 9.9% pme mesh/force 1.088 Step Time 41925000 83850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58042e+03 2.43545e+04 1.78736e+04 1.85144e+02 3.36994e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59457e+04 -2.34229e+03 -2.58857e+05 6.38016e+02 -1.44252e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46706e+04 -8.95814e+04 1.50738e+06 2.92628e+02 -2.12448e+02 Constr. rmsd 2.93206e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41925999 vol min/aver 0.322! load imb.: force 9.2% pme mesh/force 1.114 Step Time 41926000 83852.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53907e+03 2.44378e+04 1.78602e+04 1.89020e+02 3.41989e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57631e+04 -2.90003e+03 -2.57902e+05 6.05292e+02 -1.43988e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52452e+04 -8.87429e+04 1.50731e+06 2.95704e+02 -3.65802e+02 Constr. rmsd 3.03604e-06 DD step 41926999 vol min/aver 0.331 load imb.: force 12.8% pme mesh/force 1.069 Step Time 41927000 83854.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46466e+03 2.42945e+04 1.79369e+04 2.26796e+02 3.42227e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57908e+04 -2.64020e+03 -2.58796e+05 6.63481e+02 -1.44637e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50076e+04 -8.96293e+04 1.50734e+06 2.94432e+02 -4.18442e+02 Constr. rmsd 3.01078e-06 DD step 41927999 vol min/aver 0.352 load imb.: force 9.9% pme mesh/force 1.075 Step Time 41928000 83856.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49653e+03 2.41872e+04 1.77913e+04 1.91075e+02 3.36684e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57433e+04 -2.26693e+03 -2.58209e+05 6.09833e+02 -1.44090e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52365e+04 -8.88532e+04 1.50754e+06 2.95658e+02 -3.91848e+02 Constr. rmsd 2.98243e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41928999 vol min/aver 0.333! load imb.: force 9.2% pme mesh/force 1.061 Step Time 41929000 83858.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69056e+03 2.44333e+04 1.78840e+04 1.80617e+02 3.46693e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58187e+04 -2.17778e+03 -2.59113e+05 5.58559e+02 -1.44258e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52712e+04 -8.89869e+04 1.50783e+06 2.95843e+02 2.30371e+02 Constr. rmsd 3.01842e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41929999 vol min/aver 0.323! load imb.: force 14.7% pme mesh/force 1.057 Step Time 41930000 83860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37782e+03 2.38280e+04 1.79191e+04 2.14678e+02 3.46106e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59744e+04 -1.91685e+03 -2.59959e+05 5.94961e+02 -1.45506e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50045e+04 -9.05013e+04 1.50789e+06 2.94415e+02 -2.27167e+02 Constr. rmsd 3.04012e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41930999 vol min/aver 0.314! load imb.: force 11.3% pme mesh/force 1.081 Step Time 41931000 83862.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32262e+03 2.43061e+04 1.77656e+04 1.89606e+02 3.39140e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57306e+04 -2.17514e+03 -2.59521e+05 5.89322e+02 -1.45401e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47504e+04 -9.06509e+04 1.50784e+06 2.93056e+02 9.84040e+01 Constr. rmsd 3.01991e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41931999 vol min/aver 0.328! load imb.: force 12.3% pme mesh/force 1.040 Step Time 41932000 83864.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38231e+03 2.40200e+04 1.79442e+04 1.51934e+02 3.52299e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60014e+04 -2.33194e+03 -2.59138e+05 6.19244e+02 -1.44828e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48317e+04 -8.99959e+04 1.50782e+06 2.93491e+02 4.96726e+02 Constr. rmsd 3.04630e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 41932999 vol min/aver 0.329! load imb.: force 9.0% pme mesh/force 1.109 Step Time 41933000 83866.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39168e+03 2.43340e+04 1.79075e+04 1.76832e+02 3.39816e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55813e+04 -2.08855e+03 -2.58869e+05 6.46393e+02 -1.44522e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51015e+04 -8.94203e+04 1.50781e+06 2.94935e+02 -1.23637e+02 Constr. rmsd 3.01177e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41933999 vol min/aver 0.316! load imb.: force 10.0% pme mesh/force 1.083 Step Time 41934000 83868.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40514e+03 2.41776e+04 1.80266e+04 1.99361e+02 3.43016e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57134e+04 -2.31406e+03 -2.59095e+05 6.17766e+02 -1.44839e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51728e+04 -8.96665e+04 1.50780e+06 2.95317e+02 1.08888e+02 Constr. rmsd 3.00257e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41934999 vol min/aver 0.339! load imb.: force 16.3% pme mesh/force 1.108 Step Time 41935000 83870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57540e+03 2.45585e+04 1.79470e+04 2.28270e+02 3.41953e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58985e+04 -2.42292e+03 -2.58694e+05 6.22314e+02 -1.43868e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55579e+04 -8.83098e+04 1.50785e+06 2.97378e+02 2.39492e+02 Constr. rmsd 3.12686e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41935999 vol min/aver 0.328! load imb.: force 12.3% pme mesh/force 1.086 Step Time 41936000 83872.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48492e+03 2.40835e+04 1.79345e+04 1.56269e+02 3.45863e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56381e+04 -2.26785e+03 -2.58877e+05 5.81236e+02 -1.44808e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47198e+04 -9.00882e+04 1.50792e+06 2.92892e+02 -2.12346e+02 Constr. rmsd 3.09039e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41936999 vol min/aver 0.347! load imb.: force 12.2% pme mesh/force 1.039 Step Time 41937000 83874.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39515e+03 2.40624e+04 1.79353e+04 1.94585e+02 3.45021e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55754e+04 -2.38280e+03 -2.59156e+05 6.01195e+02 -1.45325e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49377e+04 -9.03868e+04 1.50796e+06 2.94058e+02 7.83266e+00 Constr. rmsd 2.99124e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41937999 vol min/aver 0.354! load imb.: force 13.1% pme mesh/force 1.099 Step Time 41938000 83876.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58510e+03 2.41723e+04 1.81520e+04 1.70268e+02 3.53090e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56430e+04 -2.01936e+03 -2.58828e+05 6.02126e+02 -1.43991e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51634e+04 -8.88279e+04 1.50801e+06 2.95266e+02 -1.16781e+02 Constr. rmsd 3.05602e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41938999 vol min/aver 0.343! load imb.: force 9.6% pme mesh/force 1.073 Step Time 41939000 83878.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58659e+03 2.45445e+04 1.80982e+04 1.77536e+02 3.41406e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56783e+04 -2.45832e+03 -2.58945e+05 6.57304e+02 -1.44247e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53140e+04 -8.89326e+04 1.50824e+06 2.96073e+02 1.51234e+02 Constr. rmsd 2.93035e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41939999 vol min/aver 0.333! load imb.: force 12.9% pme mesh/force 1.063 Step Time 41940000 83880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52895e+03 2.47055e+04 1.80247e+04 1.79216e+02 3.54280e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59829e+04 -2.88664e+03 -2.58128e+05 6.04362e+02 -1.43447e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57661e+04 -8.76805e+04 1.50819e+06 2.98492e+02 -1.43987e+02 Constr. rmsd 3.03095e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 41940999 vol min/aver 0.315! load imb.: force 10.1% pme mesh/force 1.121 Step Time 41941000 83882.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33244e+03 2.42044e+04 1.81926e+04 1.73954e+02 3.51786e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60204e+04 -2.54439e+03 -2.58749e+05 5.97443e+02 -1.44254e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49235e+04 -8.93308e+04 1.50811e+06 2.93982e+02 2.61991e+01 Constr. rmsd 3.00726e-06 DD step 41941999 vol min/aver 0.308 load imb.: force 10.2% pme mesh/force 1.051 Step Time 41942000 83884.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39493e+03 2.43324e+04 1.79687e+04 1.77298e+02 3.50047e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57823e+04 -2.73539e+03 -2.58488e+05 6.55547e+02 -1.44411e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56253e+04 -8.87861e+04 1.50830e+06 2.97739e+02 -2.09947e+02 Constr. rmsd 2.98074e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41942999 vol min/aver 0.339! load imb.: force 11.2% pme mesh/force 1.037 Step Time 41943000 83886.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46504e+03 2.41806e+04 1.76913e+04 1.82805e+02 3.43073e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60414e+04 -2.42995e+03 -2.58978e+05 6.89572e+02 -1.44727e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55764e+04 -8.91502e+04 1.50823e+06 2.97477e+02 7.27982e+01 Constr. rmsd 3.05465e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 41943999 vol min/aver 0.327! load imb.: force 11.1% pme mesh/force 1.058 Step Time 41944000 83888.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46663e+03 2.48322e+04 1.78401e+04 1.82994e+02 3.46721e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58069e+04 -2.64191e+03 -2.58387e+05 5.92710e+02 -1.43840e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44009e+04 -8.94392e+04 1.50827e+06 2.91185e+02 1.49628e+02 Constr. rmsd 2.92186e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41944999 vol min/aver 0.323! load imb.: force 12.3% pme mesh/force 1.075 Step Time 41945000 83890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45664e+03 2.43625e+04 1.80078e+04 1.71763e+02 3.43651e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58014e+04 -2.02194e+03 -2.58691e+05 6.54462e+02 -1.43821e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54452e+04 -8.83762e+04 1.50837e+06 2.96775e+02 4.02308e+02 Constr. rmsd 3.01409e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 41945999 vol min/aver 0.347! load imb.: force 10.2% pme mesh/force 1.063 Step Time 41946000 83892.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67600e+03 2.45884e+04 1.80855e+04 1.65581e+02 3.49825e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57465e+04 -3.25625e+03 -2.57444e+05 6.76995e+02 -1.43263e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54426e+04 -8.78206e+04 1.50844e+06 2.96761e+02 -3.42324e+02 Constr. rmsd 3.06490e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41946999 vol min/aver 0.333! load imb.: force 10.1% pme mesh/force 1.046 Step Time 41947000 83894.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50859e+03 2.42320e+04 1.79938e+04 2.12001e+02 3.46644e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57610e+04 -2.19144e+03 -2.58493e+05 6.09004e+02 -1.43902e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62653e+04 -8.76365e+04 1.50842e+06 3.01164e+02 3.38850e+02 Constr. rmsd 3.07512e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41947999 vol min/aver 0.362! load imb.: force 10.1% pme mesh/force 1.042 Step Time 41948000 83896.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45042e+03 2.43522e+04 1.80599e+04 1.97802e+02 3.44685e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58115e+04 -2.76030e+03 -2.58023e+05 6.19337e+02 -1.43845e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49902e+04 -8.88547e+04 1.50841e+06 2.94339e+02 4.52150e+02 Constr. rmsd 2.89011e-06 DD step 41948999 vol min/aver 0.340 load imb.: force 9.1% pme mesh/force 1.067 Step Time 41949000 83898.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60411e+03 2.42336e+04 1.80189e+04 1.99579e+02 3.46376e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57686e+04 -2.61862e+03 -2.58458e+05 5.89107e+02 -1.44199e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52210e+04 -8.89780e+04 1.50858e+06 2.95574e+02 -4.39922e+02 Constr. rmsd 3.01755e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41949999 vol min/aver 0.336! load imb.: force 10.2% pme mesh/force 1.053 Step Time 41950000 83900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35878e+03 2.47027e+04 1.80411e+04 1.96656e+02 3.48541e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55019e+04 -2.27414e+03 -2.58391e+05 5.93260e+02 -1.43785e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53117e+04 -8.84732e+04 1.50861e+06 2.96060e+02 5.95143e+01 Constr. rmsd 3.03462e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41950999 vol min/aver 0.339! load imb.: force 17.1% pme mesh/force 1.042 Step Time 41951000 83902.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47597e+03 2.41138e+04 1.83001e+04 1.68208e+02 3.52599e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56808e+04 -1.88055e+03 -2.58899e+05 6.12706e+02 -1.43902e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53499e+04 -8.85519e+04 1.50845e+06 2.96265e+02 8.76856e+01 Constr. rmsd 2.89418e-06 DD step 41951999 vol min/aver 0.363 load imb.: force 9.5% pme mesh/force 1.069 Step Time 41952000 83904.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55702e+03 2.43232e+04 1.80901e+04 1.82910e+02 3.36128e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55975e+04 -2.25466e+03 -2.58849e+05 6.23821e+02 -1.44368e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49849e+04 -8.93829e+04 1.50852e+06 2.94311e+02 3.87666e+01 Constr. rmsd 2.85294e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41952999 vol min/aver 0.322! load imb.: force 9.9% pme mesh/force 1.060 Step Time 41953000 83906.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38015e+03 2.46778e+04 1.79937e+04 1.89467e+02 3.42817e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56805e+04 -3.16383e+03 -2.57118e+05 6.04496e+02 -1.43327e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53106e+04 -8.80168e+04 1.50851e+06 2.96054e+02 -4.59646e+02 Constr. rmsd 3.03990e-06 DD step 41953999 vol min/aver 0.315 load imb.: force 9.5% pme mesh/force 1.042 Step Time 41954000 83908.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49582e+03 2.42127e+04 1.80473e+04 1.71573e+02 3.47102e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58634e+04 -1.38199e+03 -2.59447e+05 6.27335e+02 -1.43940e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46001e+04 -8.93395e+04 1.50848e+06 2.92251e+02 1.55720e+02 Constr. rmsd 2.96904e-06 DD step 41954999 vol min/aver 0.319 load imb.: force 11.3% pme mesh/force 1.084 Step Time 41955000 83910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32598e+03 2.39345e+04 1.80931e+04 2.05076e+02 3.41221e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55715e+04 -2.40986e+03 -2.58884e+05 5.84368e+02 -1.45168e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51989e+04 -8.99686e+04 1.50860e+06 2.95457e+02 -1.12915e+02 Constr. rmsd 3.06041e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41955999 vol min/aver 0.305! load imb.: force 10.1% pme mesh/force 1.125 Step Time 41956000 83912.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46835e+03 2.43597e+04 1.80004e+04 2.04429e+02 3.51731e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56734e+04 -2.57201e+03 -2.58370e+05 6.29995e+02 -1.44088e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51831e+04 -8.89049e+04 1.50860e+06 2.95371e+02 -5.98338e+01 Constr. rmsd 2.88799e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41956999 vol min/aver 0.313! load imb.: force 9.0% pme mesh/force 1.084 Step Time 41957000 83914.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42592e+03 2.44661e+04 1.80908e+04 2.02673e+02 3.51520e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56743e+04 -2.56870e+03 -2.58440e+05 6.40009e+02 -1.43993e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52709e+04 -8.87225e+04 1.50883e+06 2.95841e+02 9.79570e+01 Constr. rmsd 3.01718e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41957999 vol min/aver 0.351! load imb.: force 10.8% pme mesh/force 1.081 Step Time 41958000 83916.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49121e+03 2.45910e+04 1.80779e+04 1.89426e+02 3.44714e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57463e+04 -2.57302e+03 -2.58048e+05 6.62609e+02 -1.43416e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56223e+04 -8.77934e+04 1.50886e+06 2.97723e+02 -1.06737e+02 Constr. rmsd 3.15350e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41958999 vol min/aver 0.325! load imb.: force 13.3% pme mesh/force 1.072 Step Time 41959000 83918.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56473e+03 2.41700e+04 1.80898e+04 1.98138e+02 3.41455e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58347e+04 -2.04375e+03 -2.58654e+05 6.45207e+02 -1.43781e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55298e+04 -8.82512e+04 1.50881e+06 2.97227e+02 -2.50355e+02 Constr. rmsd 2.96947e-06 DD step 41959999 vol min/aver 0.340 load imb.: force 10.7% pme mesh/force 1.034 Step Time 41960000 83920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54307e+03 2.46240e+04 1.81936e+04 1.86453e+02 3.49959e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55837e+04 -2.08104e+03 -2.58291e+05 6.02149e+02 -1.43140e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57356e+04 -8.74040e+04 1.50887e+06 2.98329e+02 3.75505e+02 Constr. rmsd 3.00318e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41960999 vol min/aver 0.343! load imb.: force 11.4% pme mesh/force 1.073 Step Time 41961000 83922.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28253e+03 2.43853e+04 1.80310e+04 1.62382e+02 3.59878e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58059e+04 -1.77944e+03 -2.59263e+05 6.10596e+02 -1.44166e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51389e+04 -8.90271e+04 1.50892e+06 2.95135e+02 1.49189e+02 Constr. rmsd 2.81308e-06 DD step 41961999 vol min/aver 0.338 load imb.: force 11.2% pme mesh/force 1.099 Step Time 41962000 83924.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44227e+03 2.46779e+04 1.79632e+04 1.86032e+02 3.44047e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58024e+04 -2.00121e+03 -2.58585e+05 6.08005e+02 -1.43466e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52431e+04 -8.82225e+04 1.50891e+06 2.95693e+02 -3.59256e+02 Constr. rmsd 2.96271e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41962999 vol min/aver 0.334! load imb.: force 13.5% pme mesh/force 1.067 Step Time 41963000 83926.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32584e+03 2.46171e+04 1.79970e+04 2.42496e+02 3.53897e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56750e+04 -2.01535e+03 -2.59017e+05 5.97005e+02 -1.44039e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49704e+04 -8.90685e+04 1.50893e+06 2.94233e+02 3.53796e+02 Constr. rmsd 2.98671e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41963999 vol min/aver 0.336! load imb.: force 10.5% pme mesh/force 1.060 Step Time 41964000 83928.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52660e+03 2.45796e+04 1.81733e+04 2.00707e+02 3.42505e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59990e+04 -3.11430e+03 -2.58283e+05 5.88584e+02 -1.43905e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54677e+04 -8.84372e+04 1.50926e+06 2.96895e+02 -2.36430e+02 Constr. rmsd 2.96694e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41964999 vol min/aver 0.352! load imb.: force 10.4% pme mesh/force 1.062 Step Time 41965000 83930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38286e+03 2.39992e+04 1.80257e+04 1.94133e+02 3.55378e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58715e+04 -2.14479e+03 -2.59265e+05 5.98217e+02 -1.44784e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61245e+04 -8.86599e+04 1.50928e+06 3.00411e+02 2.43630e+02 Constr. rmsd 3.06376e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41965999 vol min/aver 0.335! load imb.: force 11.0% pme mesh/force 1.106 Step Time 41966000 83932.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31831e+03 2.46260e+04 1.79421e+04 1.78040e+02 3.52131e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58449e+04 -3.03649e+03 -2.58553e+05 6.79321e+02 -1.44479e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52707e+04 -8.92087e+04 1.50928e+06 2.95840e+02 -9.21687e+01 Constr. rmsd 2.95190e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 41966999 vol min/aver 0.352! load imb.: force 10.6% pme mesh/force 1.098 Step Time 41967000 83934.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49024e+03 2.41001e+04 1.79084e+04 1.79460e+02 3.46448e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59654e+04 -2.44195e+03 -2.58868e+05 5.94177e+02 -1.44607e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60478e+04 -8.85597e+04 1.50921e+06 3.00000e+02 1.43002e+02 Constr. rmsd 3.00636e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 41967999 vol min/aver 0.346! load imb.: force 11.1% pme mesh/force 1.031 Step Time 41968000 83936.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53948e+03 2.46118e+04 1.78419e+04 1.82098e+02 3.45937e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58033e+04 -3.01074e+03 -2.57911e+05 6.19182e+02 -1.43864e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54726e+04 -8.83918e+04 1.50939e+06 2.96921e+02 -1.02302e+02 Constr. rmsd 2.97306e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41968999 vol min/aver 0.369! load imb.: force 13.6% pme mesh/force 1.113 Step Time 41969000 83938.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60246e+03 2.46260e+04 1.78343e+04 1.76224e+02 3.40256e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56703e+04 -1.66705e+03 -2.59071e+05 6.42454e+02 -1.43784e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44779e+04 -8.93059e+04 1.50934e+06 2.91597e+02 2.24221e+02 Constr. rmsd 2.98558e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 41969999 vol min/aver 0.362! load imb.: force 10.0% pme mesh/force 1.054 Step Time 41970000 83940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46780e+03 2.43834e+04 1.77759e+04 1.64638e+02 3.34856e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56191e+04 -2.38397e+03 -2.59000e+05 6.62991e+02 -1.44961e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48837e+04 -9.00774e+04 1.50939e+06 2.93769e+02 -2.16170e+02 Constr. rmsd 3.06574e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41970999 vol min/aver 0.362! load imb.: force 8.4% pme mesh/force 1.053 Step Time 41971000 83942.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54316e+03 2.43681e+04 1.78560e+04 1.38151e+02 3.32859e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57075e+04 -2.26002e+03 -2.58176e+05 6.47740e+02 -1.43847e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53481e+04 -8.84991e+04 1.50912e+06 2.96255e+02 -2.20219e+02 Constr. rmsd 3.01201e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 41971999 vol min/aver 0.373! load imb.: force 13.8% pme mesh/force 1.055 Step Time 41972000 83944.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47338e+03 2.40320e+04 1.78359e+04 1.82063e+02 3.41848e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59164e+04 -1.94187e+03 -2.59236e+05 5.65315e+02 -1.44754e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55750e+04 -8.91789e+04 1.50921e+06 2.97469e+02 -1.13557e+02 Constr. rmsd 3.08914e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 41972999 vol min/aver 0.348! load imb.: force 10.8% pme mesh/force 1.092 Step Time 41973000 83946.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41568e+03 2.39211e+04 1.79603e+04 1.66327e+02 3.55562e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60136e+04 -1.67174e+03 -2.59643e+05 6.27566e+02 -1.44654e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51076e+04 -8.95467e+04 1.50936e+06 2.94968e+02 2.68482e+02 Constr. rmsd 2.94876e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 41973999 vol min/aver 0.360! load imb.: force 12.1% pme mesh/force 1.066 Step Time 41974000 83948.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49041e+03 2.42847e+04 1.78946e+04 1.52805e+02 3.46508e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59230e+04 -2.61529e+03 -2.58751e+05 6.14667e+02 -1.44541e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50260e+04 -8.95151e+04 1.50948e+06 2.94531e+02 -5.49639e+02 Constr. rmsd 2.97959e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 41974999 vol min/aver 0.352! load imb.: force 10.7% pme mesh/force 1.064 Step Time 41975000 83950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61360e+03 2.44980e+04 1.78953e+04 1.91550e+02 3.55047e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58415e+04 -2.34201e+03 -2.58808e+05 6.52491e+02 -1.43907e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54171e+04 -8.84897e+04 1.50955e+06 2.96624e+02 -6.04112e+01 Constr. rmsd 2.91346e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41975999 vol min/aver 0.370! load imb.: force 12.0% pme mesh/force 1.071 Step Time 41976000 83952.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48194e+03 2.42386e+04 1.80244e+04 1.91664e+02 3.49821e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58510e+04 -1.89073e+03 -2.58855e+05 6.22800e+02 -1.43837e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54047e+04 -8.84322e+04 1.50947e+06 2.96558e+02 2.08669e+02 Constr. rmsd 3.22699e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41976999 vol min/aver 0.356! load imb.: force 10.2% pme mesh/force 1.087 Step Time 41977000 83954.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53997e+03 2.48163e+04 1.79564e+04 2.00742e+02 3.34646e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56844e+04 -1.83538e+03 -2.59113e+05 6.50157e+02 -1.43754e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55878e+04 -8.81659e+04 1.50959e+06 2.97538e+02 3.61685e+01 Constr. rmsd 2.98749e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41977999 vol min/aver 0.355! load imb.: force 9.8% pme mesh/force 1.087 Step Time 41978000 83956.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46142e+03 2.44365e+04 1.78925e+04 1.76342e+02 3.50435e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58418e+04 -2.94562e+03 -2.58031e+05 6.68754e+02 -1.43995e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59041e+04 -8.80909e+04 1.50948e+06 2.99231e+02 -1.87209e+02 Constr. rmsd 2.99618e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41978999 vol min/aver 0.350! load imb.: force 9.9% pme mesh/force 1.074 Step Time 41979000 83958.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48432e+03 2.41440e+04 1.80217e+04 1.70992e+02 3.44344e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59370e+04 -2.53160e+03 -2.58271e+05 6.14938e+02 -1.43986e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52438e+04 -8.87424e+04 1.50946e+06 2.95696e+02 -4.64098e+01 Constr. rmsd 3.03023e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 41979999 vol min/aver 0.361! load imb.: force 12.0% pme mesh/force 1.084 Step Time 41980000 83960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36171e+03 2.43704e+04 1.78552e+04 2.01156e+02 3.53421e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61119e+04 -2.89881e+03 -2.57897e+05 6.19246e+02 -1.43742e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54470e+04 -8.82952e+04 1.50953e+06 2.96784e+02 -1.66931e+02 Constr. rmsd 3.02198e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 41980999 vol min/aver 0.328! load imb.: force 9.8% pme mesh/force 1.099 Step Time 41981000 83962.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60048e+03 2.37255e+04 1.79756e+04 2.00998e+02 3.50393e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62560e+04 -2.08851e+03 -2.59369e+05 6.23783e+02 -1.44571e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61262e+04 -8.84450e+04 1.50958e+06 3.00419e+02 -1.63244e+02 Constr. rmsd 2.94435e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41981999 vol min/aver 0.343! load imb.: force 9.8% pme mesh/force 1.120 Step Time 41982000 83964.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69780e+03 2.45875e+04 1.78883e+04 2.02275e+02 3.47190e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59959e+04 -2.81325e+03 -2.58071e+05 6.16473e+02 -1.43424e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53965e+04 -8.80276e+04 1.50976e+06 2.96514e+02 -3.21904e+02 Constr. rmsd 2.98630e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41982999 vol min/aver 0.333! load imb.: force 10.3% pme mesh/force 1.111 Step Time 41983000 83966.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56303e+03 2.40677e+04 1.78594e+04 1.96674e+02 3.36372e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59365e+04 -2.51919e+03 -2.59170e+05 6.22649e+02 -1.45079e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48916e+04 -9.01876e+04 1.50972e+06 2.93811e+02 -5.37098e+02 Constr. rmsd 3.01361e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41983999 vol min/aver 0.355! load imb.: force 10.7% pme mesh/force 1.104 Step Time 41984000 83968.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51938e+03 2.42520e+04 1.79351e+04 1.62452e+02 3.41974e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63214e+04 -2.24039e+03 -2.59654e+05 6.48870e+02 -1.44636e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60661e+04 -8.85695e+04 1.50978e+06 3.00098e+02 -4.86576e+02 Constr. rmsd 2.99521e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41984999 vol min/aver 0.334! load imb.: force 9.7% pme mesh/force 1.102 Step Time 41985000 83970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61846e+03 2.41995e+04 1.79022e+04 2.21078e+02 3.51051e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62497e+04 -2.25548e+03 -2.59349e+05 6.22407e+02 -1.44280e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54103e+04 -8.88701e+04 1.50995e+06 2.96588e+02 1.54826e+02 Constr. rmsd 2.99175e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41985999 vol min/aver 0.324! load imb.: force 9.1% pme mesh/force 1.084 Step Time 41986000 83972.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46760e+03 2.42847e+04 1.76921e+04 1.95087e+02 3.43798e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60895e+04 -2.09548e+03 -2.58944e+05 6.24679e+02 -1.44248e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53946e+04 -8.88535e+04 1.50997e+06 2.96504e+02 -1.23731e+02 Constr. rmsd 3.02112e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41986999 vol min/aver 0.359! load imb.: force 10.9% pme mesh/force 1.090 Step Time 41987000 83974.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35986e+03 2.38480e+04 1.78770e+04 1.57137e+02 3.49895e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63450e+04 -1.60520e+03 -2.60179e+05 6.58456e+02 -1.45040e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47837e+04 -9.02563e+04 1.50980e+06 2.93234e+02 2.15273e+02 Constr. rmsd 2.91335e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41987999 vol min/aver 0.366! load imb.: force 10.5% pme mesh/force 1.102 Step Time 41988000 83976.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42065e+03 2.42697e+04 1.79422e+04 1.61430e+02 3.50549e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63874e+04 -2.16831e+03 -2.59364e+05 5.92635e+02 -1.44253e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46187e+04 -8.96343e+04 1.50981e+06 2.92350e+02 -1.24191e+01 Constr. rmsd 2.81094e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41988999 vol min/aver 0.374! load imb.: force 7.8% pme mesh/force 1.110 Step Time 41989000 83978.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42219e+03 2.43576e+04 1.77563e+04 1.96350e+02 3.41682e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61272e+04 -2.08134e+03 -2.59346e+05 6.16092e+02 -1.44535e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50225e+04 -8.95128e+04 1.50999e+06 2.94512e+02 -2.71899e+02 Constr. rmsd 2.99081e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41989999 vol min/aver 0.372! load imb.: force 7.8% pme mesh/force 1.080 Step Time 41990000 83980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47917e+03 2.43098e+04 1.78261e+04 1.60943e+02 3.52458e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62765e+04 -2.75264e+03 -2.58921e+05 5.90851e+02 -1.44506e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56439e+04 -8.88617e+04 1.51010e+06 2.97838e+02 -6.34454e+00 Constr. rmsd 3.01061e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41990999 vol min/aver 0.365! load imb.: force 9.5% pme mesh/force 1.124 Step Time 41991000 83982.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57139e+03 2.45023e+04 1.78796e+04 1.71898e+02 3.36387e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64007e+04 -2.40674e+03 -2.59482e+05 5.88060e+02 -1.44411e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52525e+04 -8.91588e+04 1.51019e+06 2.95743e+02 -6.80491e+02 Constr. rmsd 2.86723e-06 DD step 41991999 vol min/aver 0.366 load imb.: force 12.3% pme mesh/force 1.084 Step Time 41992000 83984.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51393e+03 2.43369e+04 1.79093e+04 1.57714e+02 3.37774e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63231e+04 -2.66646e+03 -2.59107e+05 6.00120e+02 -1.44555e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62898e+04 -8.82650e+04 1.51028e+06 3.01295e+02 -2.09147e+02 Constr. rmsd 2.94966e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41992999 vol min/aver 0.367! load imb.: force 13.7% pme mesh/force 1.039 Step Time 41993000 83986.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37368e+03 2.45756e+04 1.79082e+04 1.51366e+02 3.44077e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62844e+04 -1.86619e+03 -2.59637e+05 6.64475e+02 -1.44105e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53301e+04 -8.87751e+04 1.51028e+06 2.96158e+02 6.46466e+02 Constr. rmsd 3.06906e-06 DD step 41993999 vol min/aver 0.376 load imb.: force 15.4% pme mesh/force 1.028 Step Time 41994000 83988.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62864e+03 2.43673e+04 1.78453e+04 1.58169e+02 3.46939e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64782e+04 -2.71811e+03 -2.59031e+05 6.57975e+02 -1.44144e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58465e+04 -8.82973e+04 1.51032e+06 2.98922e+02 -1.50435e+02 Constr. rmsd 2.99580e-06 DD step 41994999 vol min/aver 0.326 load imb.: force 12.2% pme mesh/force 1.036 Step Time 41995000 83990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55458e+03 2.44375e+04 1.80977e+04 1.59585e+02 3.44057e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62066e+04 -2.52014e+03 -2.58464e+05 5.97879e+02 -1.43489e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62408e+04 -8.72486e+04 1.51030e+06 3.01033e+02 -7.67268e+01 Constr. rmsd 3.04714e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41995999 vol min/aver 0.347! load imb.: force 11.4% pme mesh/force 1.045 Step Time 41996000 83992.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49507e+03 2.44710e+04 1.78398e+04 1.50369e+02 3.47390e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63012e+04 -1.56974e+03 -2.58805e+05 6.55935e+02 -1.42987e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61352e+04 -8.68520e+04 1.51015e+06 3.00468e+02 3.82971e+02 Constr. rmsd 3.02746e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 41996999 vol min/aver 0.350! load imb.: force 14.7% pme mesh/force 1.064 Step Time 41997000 83994.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54461e+03 2.45281e+04 1.81479e+04 2.16733e+02 3.42143e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60897e+04 -2.00111e+03 -2.58337e+05 6.15502e+02 -1.42774e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64761e+04 -8.62978e+04 1.51019e+06 3.02292e+02 2.73889e+02 Constr. rmsd 3.01108e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41997999 vol min/aver 0.352! load imb.: force 10.2% pme mesh/force 1.061 Step Time 41998000 83996.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48538e+03 2.43706e+04 1.79380e+04 1.69495e+02 3.46145e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62611e+04 -1.72939e+03 -2.59062e+05 6.09252e+02 -1.43496e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54549e+04 -8.80412e+04 1.51021e+06 2.96826e+02 8.28735e+01 Constr. rmsd 2.83454e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41998999 vol min/aver 0.357! load imb.: force 12.0% pme mesh/force 1.085 Step Time 41999000 83998.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58291e+03 2.39194e+04 1.81531e+04 1.73856e+02 3.51336e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61983e+04 -2.09480e+03 -2.59026e+05 6.56265e+02 -1.43924e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54810e+04 -8.84427e+04 1.51019e+06 2.96966e+02 -2.63828e+02 Constr. rmsd 2.92821e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 41999999 vol min/aver 0.345! load imb.: force 13.6% pme mesh/force 1.040 Step Time 42000000 84000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50008e+03 2.46430e+04 1.79646e+04 1.83170e+02 3.49291e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62432e+04 -1.54272e+03 -2.58846e+05 6.20745e+02 -1.42741e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54726e+04 -8.72687e+04 1.51019e+06 2.96921e+02 -4.66890e+01 Constr. rmsd 2.99758e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42000999 vol min/aver 0.354! load imb.: force 9.0% pme mesh/force 1.109 Step Time 42001000 84002.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56832e+03 2.44471e+04 1.79020e+04 2.08534e+02 3.38909e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63098e+04 -2.44573e+03 -2.58497e+05 6.61118e+02 -1.43456e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52766e+04 -8.81796e+04 1.51031e+06 2.95872e+02 -3.53851e+02 Constr. rmsd 3.00311e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42001999 vol min/aver 0.327! load imb.: force 10.6% pme mesh/force 1.085 Step Time 42002000 84004.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47815e+03 2.44258e+04 1.81715e+04 1.88743e+02 3.46801e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61729e+04 -2.23384e+03 -2.59279e+05 6.02342e+02 -1.44005e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54730e+04 -8.85320e+04 1.51054e+06 2.96923e+02 3.32210e+00 Constr. rmsd 3.17185e-06 DD step 42002999 vol min/aver 0.324 load imb.: force 9.5% pme mesh/force 1.090 Step Time 42003000 84006.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70131e+03 2.44066e+04 1.80326e+04 1.81036e+02 3.46496e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61099e+04 -2.81370e+03 -2.58524e+05 6.46732e+02 -1.43794e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50261e+04 -8.87684e+04 1.51049e+06 2.94531e+02 -1.69347e+02 Constr. rmsd 2.96211e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 42003999 vol min/aver 0.332! load imb.: force 18.5% pme mesh/force 1.023 Step Time 42004000 84008.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44006e+03 2.43589e+04 1.80339e+04 1.62478e+02 3.49866e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63289e+04 -3.08424e+03 -2.58407e+05 6.29801e+02 -1.44039e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57454e+04 -8.82933e+04 1.51046e+06 2.98381e+02 -5.09401e+02 Constr. rmsd 3.07281e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 42004999 vol min/aver 0.344! load imb.: force 8.8% pme mesh/force 1.090 Step Time 42005000 84010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65878e+03 2.47692e+04 1.80117e+04 1.88273e+02 3.44414e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60881e+04 -2.88614e+03 -2.58126e+05 6.23031e+02 -1.43229e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47487e+04 -8.84801e+04 1.51054e+06 2.93047e+02 -8.38594e+02 Constr. rmsd 2.90609e-06 DD step 42005999 vol min/aver 0.334 load imb.: force 11.3% pme mesh/force 1.073 Step Time 42006000 84012.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31267e+03 2.44512e+04 1.80624e+04 2.05420e+02 3.39786e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62420e+04 -2.34992e+03 -2.59401e+05 6.48344e+02 -1.44431e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53422e+04 -8.90889e+04 1.51066e+06 2.96223e+02 2.55549e+02 Constr. rmsd 3.03692e-06 DD step 42006999 vol min/aver 0.343 load imb.: force 10.8% pme mesh/force 1.060 Step Time 42007000 84014.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48839e+03 2.42644e+04 1.80511e+04 1.76763e+02 3.43216e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64142e+04 -2.28279e+03 -2.59396e+05 6.32585e+02 -1.44219e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48304e+04 -8.93888e+04 1.51079e+06 2.93484e+02 -4.18715e+01 Constr. rmsd 2.86673e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42007999 vol min/aver 0.335! load imb.: force 8.8% pme mesh/force 1.113 Step Time 42008000 84016.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39811e+03 2.44265e+04 1.82804e+04 1.67830e+02 3.42715e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61531e+04 -2.66461e+03 -2.58555e+05 6.19703e+02 -1.43747e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54089e+04 -8.83383e+04 1.51077e+06 2.96580e+02 2.84809e+01 Constr. rmsd 2.95479e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42008999 vol min/aver 0.355! load imb.: force 10.9% pme mesh/force 1.088 Step Time 42009000 84018.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47669e+03 2.43085e+04 1.80830e+04 1.77823e+02 3.51108e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61897e+04 -2.44688e+03 -2.58400e+05 6.18304e+02 -1.43481e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56689e+04 -8.78126e+04 1.51088e+06 2.97972e+02 4.67048e+01 Constr. rmsd 3.12853e-06 DD step 42009999 vol min/aver 0.365 load imb.: force 12.2% pme mesh/force 1.066 Step Time 42010000 84020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36691e+03 2.41725e+04 1.80228e+04 1.87741e+02 3.61067e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61886e+04 -1.95255e+03 -2.60104e+05 6.18230e+02 -1.44889e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53301e+04 -8.95593e+04 1.51088e+06 2.96158e+02 2.63741e+02 Constr. rmsd 2.92562e-06 DD step 42010999 vol min/aver 0.390 load imb.: force 15.1% pme mesh/force 1.090 Step Time 42011000 84022.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47509e+03 2.44636e+04 1.80286e+04 1.62208e+02 3.33681e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60162e+04 -1.45665e+03 -2.59988e+05 5.86706e+02 -1.44375e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56129e+04 -8.87624e+04 1.51086e+06 2.97672e+02 -2.85262e+02 Constr. rmsd 3.00386e-06 DD step 42011999 vol min/aver 0.354 load imb.: force 11.3% pme mesh/force 1.105 Step Time 42012000 84024.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30891e+03 2.36941e+04 1.80125e+04 1.95581e+02 3.54853e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62545e+04 -1.89064e+03 -2.59426e+05 6.21197e+02 -1.44682e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46721e+04 -9.00096e+04 1.51087e+06 2.92637e+02 7.00455e+02 Constr. rmsd 2.99674e-06 DD step 42012999 vol min/aver 0.344 load imb.: force 11.2% pme mesh/force 1.064 Step Time 42013000 84026.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46271e+03 2.40389e+04 1.79100e+04 1.56941e+02 3.54373e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61576e+04 -2.18063e+03 -2.58923e+05 6.64318e+02 -1.44170e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45322e+04 -8.96376e+04 1.51102e+06 2.91888e+02 4.26184e+02 Constr. rmsd 2.87026e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42013999 vol min/aver 0.372! load imb.: force 10.1% pme mesh/force 1.081 Step Time 42014000 84028.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40151e+03 2.43713e+04 1.80435e+04 1.81847e+02 3.50159e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61148e+04 -2.08317e+03 -2.59587e+05 6.05137e+02 -1.44450e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59799e+04 -8.84705e+04 1.51116e+06 2.99636e+02 -1.11847e+02 Constr. rmsd 2.98399e-06 DD step 42014999 vol min/aver 0.375 load imb.: force 11.0% pme mesh/force 1.053 Step Time 42015000 84030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54904e+03 2.40342e+04 1.78686e+04 1.68681e+02 3.63397e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60827e+04 -2.04736e+03 -2.59166e+05 6.31710e+02 -1.44245e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60757e+04 -8.81690e+04 1.51107e+06 3.00149e+02 2.20469e+02 Constr. rmsd 3.11694e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42015999 vol min/aver 0.362! load imb.: force 10.2% pme mesh/force 1.072 Step Time 42016000 84032.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50871e+03 2.48284e+04 1.80291e+04 1.79022e+02 3.50538e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59827e+04 -2.56563e+03 -2.57574e+05 6.10297e+02 -1.42496e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54785e+04 -8.70174e+04 1.51112e+06 2.96953e+02 3.38415e+02 Constr. rmsd 3.05750e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42016999 vol min/aver 0.353! load imb.: force 8.4% pme mesh/force 1.095 Step Time 42017000 84034.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45978e+03 2.43525e+04 1.79606e+04 2.08165e+02 3.47374e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61040e+04 -2.38732e+03 -2.57917e+05 6.22367e+02 -1.43123e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59731e+04 -8.71497e+04 1.51101e+06 2.99600e+02 3.62793e+02 Constr. rmsd 3.04746e-06 DD step 42017999 vol min/aver 0.359 load imb.: force 10.3% pme mesh/force 1.082 Step Time 42018000 84036.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52734e+03 2.44542e+04 1.79989e+04 2.06925e+02 3.52485e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63253e+04 -2.65381e+03 -2.58502e+05 6.37038e+02 -1.43481e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53353e+04 -8.81459e+04 1.51101e+06 2.96186e+02 -2.97303e+02 Constr. rmsd 2.98828e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 42018999 vol min/aver 0.351! load imb.: force 14.5% pme mesh/force 1.063 Step Time 42019000 84038.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70023e+03 2.43750e+04 1.80218e+04 2.04358e+02 3.43491e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58883e+04 -1.98489e+03 -2.58556e+05 6.22704e+02 -1.43293e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53504e+04 -8.79428e+04 1.51110e+06 2.96267e+02 -8.45748e+01 Constr. rmsd 3.04288e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42019999 vol min/aver 0.342! load imb.: force 10.7% pme mesh/force 1.080 Step Time 42020000 84040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45672e+03 2.42907e+04 1.79855e+04 2.09459e+02 3.44199e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62875e+04 -2.37919e+03 -2.58749e+05 6.13532e+02 -1.43843e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55906e+04 -8.82521e+04 1.51111e+06 2.97553e+02 -1.71178e+02 Constr. rmsd 3.04536e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42020999 vol min/aver 0.324! load imb.: force 12.6% pme mesh/force 1.078 Step Time 42021000 84042.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44068e+03 2.40630e+04 1.80270e+04 1.86181e+02 3.43906e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60197e+04 -2.27018e+03 -2.59224e+05 6.32628e+02 -1.44686e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51647e+04 -8.95213e+04 1.51112e+06 2.95273e+02 -2.69550e+02 Constr. rmsd 2.98947e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42021999 vol min/aver 0.333! load imb.: force 17.6% pme mesh/force 1.077 Step Time 42022000 84044.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52914e+03 2.42421e+04 1.80432e+04 2.31030e+02 3.52795e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63013e+04 -1.92017e+03 -2.59302e+05 6.18539e+02 -1.43729e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55340e+04 -8.81950e+04 1.51122e+06 2.97250e+02 2.43058e+02 Constr. rmsd 3.01353e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42022999 vol min/aver 0.358! load imb.: force 12.5% pme mesh/force 1.039 Step Time 42023000 84046.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60259e+03 2.43178e+04 1.80870e+04 1.91806e+02 3.34969e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61794e+04 -1.94512e+03 -2.59416e+05 6.07955e+02 -1.44025e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55504e+04 -8.84741e+04 1.51136e+06 2.97338e+02 -2.35653e+02 Constr. rmsd 2.96885e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 42023999 vol min/aver 0.342! load imb.: force 13.2% pme mesh/force 1.087 Step Time 42024000 84048.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40658e+03 2.45146e+04 1.79384e+04 2.17346e+02 3.49321e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62556e+04 -2.27025e+03 -2.58952e+05 6.53889e+02 -1.43743e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57520e+04 -8.79911e+04 1.51143e+06 2.98417e+02 8.89528e+01 Constr. rmsd 3.06425e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42024999 vol min/aver 0.350! load imb.: force 10.7% pme mesh/force 1.056 Step Time 42025000 84050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61307e+03 2.40400e+04 1.77900e+04 1.80663e+02 3.36320e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62269e+04 -2.73680e+03 -2.59071e+05 6.33025e+02 -1.44961e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51298e+04 -8.98316e+04 1.51144e+06 2.95087e+02 -6.44428e+02 Constr. rmsd 3.00996e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42025999 vol min/aver 0.375! load imb.: force 11.5% pme mesh/force 1.080 Step Time 42026000 84052.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42249e+03 2.40894e+04 1.77381e+04 1.89008e+02 3.44735e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62455e+04 -2.80394e+03 -2.59098e+05 6.55510e+02 -1.45114e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42080e+04 -9.09062e+04 1.51149e+06 2.90152e+02 -7.12628e+02 Constr. rmsd 2.99879e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42026999 vol min/aver 0.382! load imb.: force 11.0% pme mesh/force 1.096 Step Time 42027000 84054.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43914e+03 2.43771e+04 1.79495e+04 1.70468e+02 3.52883e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64570e+04 -3.24142e+03 -2.58684e+05 6.41883e+02 -1.44362e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54509e+04 -8.89109e+04 1.51150e+06 2.96805e+02 -1.96506e+02 Constr. rmsd 3.01150e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42027999 vol min/aver 0.384! load imb.: force 10.8% pme mesh/force 1.060 Step Time 42028000 84056.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46056e+03 2.42113e+04 1.80104e+04 1.67753e+02 3.42746e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60771e+04 -2.30157e+03 -2.58476e+05 6.55123e+02 -1.43767e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56638e+04 -8.81036e+04 1.51162e+06 2.97945e+02 -2.00953e+02 Constr. rmsd 3.12152e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 42028999 vol min/aver 0.387! load imb.: force 9.6% pme mesh/force 1.050 Step Time 42029000 84058.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52238e+03 2.46438e+04 1.79071e+04 1.70830e+02 3.44826e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57648e+04 -2.12182e+03 -2.58518e+05 6.28600e+02 -1.43554e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51381e+04 -8.84156e+04 1.51163e+06 2.95131e+02 2.55108e+01 Constr. rmsd 2.97738e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42029999 vol min/aver 0.379! load imb.: force 9.6% pme mesh/force 1.074 Step Time 42030000 84060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61116e+03 2.44709e+04 1.78773e+04 1.74887e+02 3.45633e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61003e+04 -2.19647e+03 -2.58727e+05 6.46697e+02 -1.43586e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56031e+04 -8.79831e+04 1.51171e+06 2.97620e+02 2.82813e+01 Constr. rmsd 2.97834e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42030999 vol min/aver 0.348! load imb.: force 9.3% pme mesh/force 1.115 Step Time 42031000 84062.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50751e+03 2.43662e+04 1.81236e+04 1.84801e+02 3.41266e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59418e+04 -2.42512e+03 -2.59040e+05 6.42008e+02 -1.44286e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47299e+04 -8.95565e+04 1.51166e+06 2.92946e+02 -4.12328e+02 Constr. rmsd 2.78842e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42031999 vol min/aver 0.375! load imb.: force 9.7% pme mesh/force 1.101 Step Time 42032000 84064.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46601e+03 2.44857e+04 1.78683e+04 2.14415e+02 3.40253e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59858e+04 -2.25638e+03 -2.59189e+05 6.57004e+02 -1.44366e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51767e+04 -8.91890e+04 1.51182e+06 2.95337e+02 -1.46611e+02 Constr. rmsd 3.00679e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 42032999 vol min/aver 0.374! load imb.: force 10.4% pme mesh/force 1.066 Step Time 42033000 84066.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71698e+03 2.40004e+04 1.79987e+04 1.90174e+02 3.44567e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59975e+04 -2.71016e+03 -2.58347e+05 6.40860e+02 -1.44066e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52517e+04 -8.88147e+04 1.51180e+06 2.95739e+02 -4.98749e+02 Constr. rmsd 2.91117e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42033999 vol min/aver 0.376! load imb.: force 9.8% pme mesh/force 1.111 Step Time 42034000 84068.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29347e+03 2.37444e+04 1.78108e+04 1.67509e+02 3.34123e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59730e+04 -2.08491e+03 -2.59055e+05 6.77440e+02 -1.45132e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52990e+04 -8.98333e+04 1.51162e+06 2.95992e+02 -7.58326e+01 Constr. rmsd 3.01508e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42034999 vol min/aver 0.362! load imb.: force 13.4% pme mesh/force 1.074 Step Time 42035000 84070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56280e+03 2.43915e+04 1.78914e+04 1.73741e+02 3.46019e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59898e+04 -2.35386e+03 -2.58455e+05 6.17150e+02 -1.43722e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45830e+04 -8.91387e+04 1.51186e+06 2.92160e+02 -3.51443e+02 Constr. rmsd 2.96211e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42035999 vol min/aver 0.347! load imb.: force 10.7% pme mesh/force 1.032 Step Time 42036000 84072.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49858e+03 2.44256e+04 1.77911e+04 1.74442e+02 3.43191e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60529e+04 -2.07173e+03 -2.58842e+05 6.45849e+02 -1.43893e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63196e+04 -8.75735e+04 1.51178e+06 3.01455e+02 1.45883e+02 Constr. rmsd 3.10592e-06 DD step 42036999 vol min/aver 0.325 load imb.: force 9.9% pme mesh/force 1.078 Step Time 42037000 84074.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45128e+03 2.44611e+04 1.79629e+04 1.84229e+02 3.42747e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62266e+04 -2.39664e+03 -2.59018e+05 6.44902e+02 -1.44056e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59398e+04 -8.81160e+04 1.51210e+06 2.99422e+02 3.93789e+01 Constr. rmsd 3.01118e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42037999 vol min/aver 0.326! load imb.: force 9.8% pme mesh/force 1.071 Step Time 42038000 84076.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49059e+03 2.39533e+04 1.77784e+04 2.03617e+02 3.53162e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61361e+04 -2.39557e+03 -2.58883e+05 6.39294e+02 -1.44546e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56352e+04 -8.89105e+04 1.51209e+06 2.97791e+02 2.97695e+02 Constr. rmsd 2.99661e-06 DD step 42038999 vol min/aver 0.312 load imb.: force 9.8% pme mesh/force 1.070 Step Time 42039000 84078.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41656e+03 2.43668e+04 1.80195e+04 2.32128e+02 3.60738e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60534e+04 -2.42140e+03 -2.58744e+05 6.15296e+02 -1.43854e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54947e+04 -8.83594e+04 1.51193e+06 2.97040e+02 1.35251e+02 Constr. rmsd 2.98188e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42039999 vol min/aver 0.331! load imb.: force 12.0% pme mesh/force 1.049 Step Time 42040000 84080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46046e+03 2.43056e+04 1.79350e+04 1.80253e+02 3.44989e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61982e+04 -2.62217e+03 -2.59119e+05 6.12442e+02 -1.44599e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59294e+04 -8.86697e+04 1.51208e+06 2.99366e+02 4.97360e+01 Constr. rmsd 3.16730e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42040999 vol min/aver 0.319! load imb.: force 9.3% pme mesh/force 1.073 Step Time 42041000 84082.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58227e+03 2.43681e+04 1.79642e+04 1.81812e+02 3.45074e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61376e+04 -2.57343e+03 -2.58774e+05 6.46063e+02 -1.44016e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50588e+04 -8.89575e+04 1.51215e+06 2.94707e+02 1.56611e+02 Constr. rmsd 3.02721e-06 DD step 42041999 vol min/aver 0.310 load imb.: force 15.2% pme mesh/force 1.073 Step Time 42042000 84084.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46829e+03 2.43628e+04 1.78495e+04 1.90642e+02 3.44643e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61803e+04 -1.97333e+03 -2.60157e+05 6.81898e+02 -1.44950e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48256e+04 -9.01249e+04 1.51214e+06 2.93458e+02 3.32999e+02 Constr. rmsd 3.04252e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42042999 vol min/aver 0.326! load imb.: force 26.0% pme mesh/force 1.004 Step Time 42043000 84086.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52462e+03 2.38855e+04 1.79457e+04 1.97581e+02 3.50619e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62958e+04 -2.04599e+03 -2.59872e+05 6.29029e+02 -1.44934e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55756e+04 -8.93582e+04 1.51217e+06 2.97473e+02 -3.22580e+02 Constr. rmsd 2.88555e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42043999 vol min/aver 0.356! load imb.: force 10.5% pme mesh/force 1.058 Step Time 42044000 84088.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33916e+03 2.46454e+04 1.79587e+04 1.92769e+02 3.46006e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61182e+04 -3.29282e+03 -2.58274e+05 6.30176e+02 -1.44222e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53486e+04 -8.88735e+04 1.51219e+06 2.96258e+02 -1.55934e+02 Constr. rmsd 2.95344e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42044999 vol min/aver 0.348! load imb.: force 13.6% pme mesh/force 1.033 Step Time 42045000 84090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58091e+03 2.43173e+04 1.79701e+04 2.01890e+02 3.45059e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59694e+04 -2.15909e+03 -2.58944e+05 6.69882e+02 -1.43943e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54692e+04 -8.84735e+04 1.51210e+06 2.96903e+02 2.75546e+02 Constr. rmsd 3.02313e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 42045999 vol min/aver 0.370! load imb.: force 14.0% pme mesh/force 1.093 Step Time 42046000 84092.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49124e+03 2.45253e+04 1.79826e+04 2.39472e+02 3.53681e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58757e+04 -1.84123e+03 -2.58905e+05 6.48538e+02 -1.43446e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53183e+04 -8.81281e+04 1.51213e+06 2.96096e+02 8.87080e+01 Constr. rmsd 2.98929e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 42046999 vol min/aver 0.369! load imb.: force 9.1% pme mesh/force 1.109 Step Time 42047000 84094.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50280e+03 2.44997e+04 1.78422e+04 1.81413e+02 3.45944e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60333e+04 -2.18725e+03 -2.58822e+05 6.35531e+02 -1.43855e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59293e+04 -8.79260e+04 1.51215e+06 2.99366e+02 1.64977e+02 Constr. rmsd 3.04886e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 42047999 vol min/aver 0.378! load imb.: force 23.7% pme mesh/force 1.048 Step Time 42048000 84096.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63033e+03 2.42572e+04 1.81473e+04 2.17331e+02 3.53452e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60632e+04 -2.71640e+03 -2.58536e+05 6.18028e+02 -1.43785e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52850e+04 -8.84998e+04 1.51230e+06 2.95917e+02 3.16287e+02 Constr. rmsd 2.88691e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42048999 vol min/aver 0.370! load imb.: force 9.4% pme mesh/force 1.097 Step Time 42049000 84098.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53503e+03 2.45620e+04 1.79523e+04 1.94131e+02 3.45111e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59595e+04 -1.92792e+03 -2.59619e+05 6.21109e+02 -1.44272e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61854e+04 -8.80862e+04 1.51232e+06 3.00736e+02 -7.37805e+01 Constr. rmsd 3.21667e-06 DD step 42049999 vol min/aver 0.354 load imb.: force 8.6% pme mesh/force 1.098 Step Time 42050000 84100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42195e+03 2.42558e+04 1.78867e+04 2.08007e+02 3.58730e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59502e+04 -2.14031e+03 -2.59193e+05 6.26530e+02 -1.44397e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53275e+04 -8.90690e+04 1.51240e+06 2.96144e+02 7.55146e+01 Constr. rmsd 2.88884e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42050999 vol min/aver 0.371! load imb.: force 9.5% pme mesh/force 1.076 Step Time 42051000 84102.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64268e+03 2.44534e+04 1.78140e+04 1.76721e+02 3.36878e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60141e+04 -2.83799e+03 -2.58845e+05 6.34963e+02 -1.44578e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54822e+04 -8.90959e+04 1.51230e+06 2.96973e+02 -3.91272e+02 Constr. rmsd 3.01406e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 42051999 vol min/aver 0.373! load imb.: force 13.7% pme mesh/force 1.082 Step Time 42052000 84104.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43188e+03 2.44445e+04 1.80133e+04 2.12046e+02 3.51130e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58634e+04 -1.87109e+03 -2.60108e+05 6.12926e+02 -1.44890e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51596e+04 -8.97301e+04 1.51237e+06 2.95246e+02 -6.19545e+01 Constr. rmsd 2.86325e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42052999 vol min/aver 0.367! load imb.: force 11.4% pme mesh/force 1.053 Step Time 42053000 84106.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37737e+03 2.38463e+04 1.78934e+04 1.95696e+02 3.41218e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60284e+04 -1.87923e+03 -2.60202e+05 6.30815e+02 -1.45697e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47471e+04 -9.09495e+04 1.51249e+06 2.93038e+02 -2.95735e+02 Constr. rmsd 3.00735e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42053999 vol min/aver 0.355! load imb.: force 11.0% pme mesh/force 1.085 Step Time 42054000 84108.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37398e+03 2.44082e+04 1.81974e+04 1.79593e+02 3.46500e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61032e+04 -1.53036e+03 -2.59757e+05 6.72582e+02 -1.43887e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48303e+04 -8.90568e+04 1.51243e+06 2.93483e+02 -2.57630e+01 Constr. rmsd 3.02312e-06 DD step 42054999 vol min/aver 0.335 load imb.: force 10.2% pme mesh/force 1.082 Step Time 42055000 84110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43452e+03 2.42349e+04 1.80623e+04 1.47499e+02 3.32489e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59093e+04 -2.60738e+03 -2.59311e+05 5.94097e+02 -1.45211e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58829e+04 -8.93277e+04 1.51247e+06 2.99117e+02 -5.17339e+02 Constr. rmsd 3.04404e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42055999 vol min/aver 0.338! load imb.: force 10.9% pme mesh/force 1.066 Step Time 42056000 84112.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57019e+03 2.42110e+04 1.80851e+04 1.90972e+02 3.39561e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60803e+04 -2.00548e+03 -2.59684e+05 6.60230e+02 -1.44496e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55796e+04 -8.89168e+04 1.51253e+06 2.97494e+02 -9.78966e+01 Constr. rmsd 2.96535e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42056999 vol min/aver 0.336! load imb.: force 10.6% pme mesh/force 1.058 Step Time 42057000 84114.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44104e+03 2.42708e+04 1.77776e+04 2.10101e+02 3.40661e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61570e+04 -2.27039e+03 -2.59416e+05 6.36514e+02 -1.44787e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51565e+04 -8.96301e+04 1.51253e+06 2.95229e+02 -3.49684e+02 Constr. rmsd 2.89623e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42057999 vol min/aver 0.343! load imb.: force 10.5% pme mesh/force 1.063 Step Time 42058000 84116.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43184e+03 2.44097e+04 1.78209e+04 1.79965e+02 3.40406e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61208e+04 -2.26524e+03 -2.58990e+05 6.47316e+02 -1.44241e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54275e+04 -8.88132e+04 1.51264e+06 2.96680e+02 1.05363e+02 Constr. rmsd 3.02133e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42058999 vol min/aver 0.345! load imb.: force 11.3% pme mesh/force 1.084 Step Time 42059000 84118.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59685e+03 2.43690e+04 1.77550e+04 1.89593e+02 3.53563e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59718e+04 -2.43236e+03 -2.59168e+05 5.90667e+02 -1.44592e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48525e+04 -8.97392e+04 1.51280e+06 2.93602e+02 2.23418e+02 Constr. rmsd 2.81831e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 42059999 vol min/aver 0.341! load imb.: force 8.3% pme mesh/force 1.083 Step Time 42060000 84120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43939e+03 2.43595e+04 1.79220e+04 1.63594e+02 3.54516e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62056e+04 -2.21724e+03 -2.59236e+05 6.52007e+02 -1.44166e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51931e+04 -8.89729e+04 1.51273e+06 2.95425e+02 3.35277e+02 Constr. rmsd 2.98765e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42060999 vol min/aver 0.311! load imb.: force 10.9% pme mesh/force 1.070 Step Time 42061000 84122.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56371e+03 2.42545e+04 1.78566e+04 1.96357e+02 3.44337e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57607e+04 -2.29710e+03 -2.58583e+05 6.23727e+02 -1.44182e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51502e+04 -8.90314e+04 1.51268e+06 2.95195e+02 -3.92776e+02 Constr. rmsd 3.04925e-06 DD step 42061999 vol min/aver 0.282 load imb.: force 10.4% pme mesh/force 1.084 Step Time 42062000 84124.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50568e+03 2.38572e+04 1.81267e+04 1.99277e+02 3.52614e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60530e+04 -1.59444e+03 -2.59669e+05 6.47750e+02 -1.44347e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46592e+04 -8.96883e+04 1.51276e+06 2.92567e+02 3.06983e+02 Constr. rmsd 2.96309e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42062999 vol min/aver 0.297! load imb.: force 9.6% pme mesh/force 1.122 Step Time 42063000 84126.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48598e+03 2.42847e+04 1.80254e+04 1.75785e+02 3.57334e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60962e+04 -2.49853e+03 -2.58332e+05 6.63693e+02 -1.43526e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55170e+04 -8.80086e+04 1.51280e+06 2.97159e+02 1.26441e+02 Constr. rmsd 3.15449e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42063999 vol min/aver 0.323! load imb.: force 15.2% pme mesh/force 1.057 Step Time 42064000 84128.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53336e+03 2.43804e+04 1.79744e+04 1.95730e+02 3.39513e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61335e+04 -2.40349e+03 -2.58121e+05 6.85871e+02 -1.43227e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61785e+04 -8.70481e+04 1.51274e+06 3.00700e+02 -5.44969e+02 Constr. rmsd 3.23407e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42064999 vol min/aver 0.323! load imb.: force 11.6% pme mesh/force 1.091 Step Time 42065000 84130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49294e+03 2.44675e+04 1.79132e+04 1.82667e+02 3.48909e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61395e+04 -2.58827e+03 -2.58478e+05 6.35757e+02 -1.43746e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54995e+04 -8.82464e+04 1.51302e+06 2.97065e+02 -5.60033e+01 Constr. rmsd 3.13549e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42065999 vol min/aver 0.280! load imb.: force 14.1% pme mesh/force 1.083 Step Time 42066000 84132.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61806e+03 2.41113e+04 1.82077e+04 1.78052e+02 3.51741e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62399e+04 -2.38666e+03 -2.58591e+05 6.52835e+02 -1.43453e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52464e+04 -8.82061e+04 1.51307e+06 2.95711e+02 -8.70465e+01 Constr. rmsd 2.93708e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 42066999 vol min/aver 0.308! load imb.: force 13.6% pme mesh/force 1.076 Step Time 42067000 84134.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49163e+03 2.42458e+04 1.79814e+04 1.71748e+02 3.46270e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60965e+04 -2.45850e+03 -2.59029e+05 6.19920e+02 -1.44417e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48863e+04 -8.95311e+04 1.51302e+06 2.93783e+02 2.53510e+02 Constr. rmsd 2.99373e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42067999 vol min/aver 0.284! load imb.: force 12.2% pme mesh/force 1.119 Step Time 42068000 84136.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51569e+03 2.39827e+04 1.80280e+04 1.78280e+02 3.56903e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63783e+04 -2.60696e+03 -2.58043e+05 6.49402e+02 -1.43349e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49445e+04 -8.84046e+04 1.51296e+06 2.94095e+02 1.89011e+02 Constr. rmsd 2.99492e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42068999 vol min/aver 0.297! load imb.: force 11.5% pme mesh/force 1.085 Step Time 42069000 84138.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52104e+03 2.39009e+04 1.79540e+04 1.77497e+02 3.57166e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61112e+04 -2.40157e+03 -2.58419e+05 6.38662e+02 -1.43945e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53757e+04 -8.85695e+04 1.51295e+06 2.96403e+02 3.01001e+02 Constr. rmsd 3.01087e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42069999 vol min/aver 0.304! load imb.: force 12.6% pme mesh/force 1.088 Step Time 42070000 84140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59316e+03 2.41833e+04 1.77614e+04 1.78868e+02 3.39503e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62118e+04 -1.99218e+03 -2.58918e+05 6.19957e+02 -1.43967e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46780e+04 -8.92887e+04 1.51301e+06 2.92668e+02 -1.72445e+02 Constr. rmsd 2.90299e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42070999 vol min/aver 0.283! load imb.: force 11.6% pme mesh/force 1.088 Step Time 42071000 84142.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37364e+03 2.43789e+04 1.78982e+04 1.69160e+02 3.47312e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61100e+04 -2.68623e+03 -2.58449e+05 5.97064e+02 -1.44135e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55482e+04 -8.85869e+04 1.51305e+06 2.97326e+02 -4.15032e+02 Constr. rmsd 3.18470e-06 DD step 42071999 vol min/aver 0.289 load imb.: force 11.1% pme mesh/force 1.159 Step Time 42072000 84144.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52819e+03 2.46357e+04 1.80022e+04 1.58955e+02 3.44549e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57910e+04 -1.95371e+03 -2.59142e+05 5.98385e+02 -1.43936e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52980e+04 -8.86381e+04 1.51320e+06 2.95987e+02 -1.46867e+02 Constr. rmsd 3.05353e-06 DD step 42072999 vol min/aver 0.285 load imb.: force 13.5% pme mesh/force 1.070 Step Time 42073000 84146.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40518e+03 2.44308e+04 1.79835e+04 1.94514e+02 3.48155e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60667e+04 -1.99495e+03 -2.59212e+05 6.59955e+02 -1.43985e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48936e+04 -8.90912e+04 1.51330e+06 2.93822e+02 3.56538e+02 Constr. rmsd 3.07766e-06 DD step 42073999 vol min/aver 0.276 load imb.: force 11.1% pme mesh/force 1.069 Step Time 42074000 84148.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51681e+03 2.41435e+04 1.79599e+04 2.16763e+02 3.48682e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60366e+04 -2.96207e+03 -2.58217e+05 6.43676e+02 -1.44175e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51228e+04 -8.90518e+04 1.51331e+06 2.95049e+02 -2.73247e+02 Constr. rmsd 3.06906e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42074999 vol min/aver 0.288! load imb.: force 9.5% pme mesh/force 1.095 Step Time 42075000 84150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.74135e+03 2.45512e+04 1.79223e+04 2.15766e+02 3.38147e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59770e+04 -2.57230e+03 -2.59096e+05 7.08722e+02 -1.44170e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51408e+04 -8.90292e+04 1.51338e+06 2.95145e+02 -5.76060e+02 Constr. rmsd 3.02285e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42075999 vol min/aver 0.278! load imb.: force 10.9% pme mesh/force 1.088 Step Time 42076000 84152.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69477e+03 2.48628e+04 1.79095e+04 1.98433e+02 3.44776e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58940e+04 -2.87722e+03 -2.58319e+05 6.31584e+02 -1.43557e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47115e+04 -8.88460e+04 1.51340e+06 2.92847e+02 -2.28970e+02 Constr. rmsd 3.05863e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42076999 vol min/aver 0.312! load imb.: force 10.9% pme mesh/force 1.052 Step Time 42077000 84154.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44037e+03 2.44375e+04 1.80427e+04 2.01748e+02 3.45611e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58858e+04 -2.49464e+03 -2.58300e+05 6.66332e+02 -1.43664e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53506e+04 -8.83139e+04 1.51343e+06 2.96268e+02 -3.35781e+02 Constr. rmsd 2.97658e-06 DD step 42077999 vol min/aver 0.327 load imb.: force 12.4% pme mesh/force 1.061 Step Time 42078000 84156.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63591e+03 2.46065e+04 1.80150e+04 1.71727e+02 3.48611e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59617e+04 -2.21894e+03 -2.57976e+05 6.46322e+02 -1.42672e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56537e+04 -8.70180e+04 1.51325e+06 2.97890e+02 -2.58598e+02 Constr. rmsd 2.91332e-06 DD step 42078999 vol min/aver 0.337 load imb.: force 8.8% pme mesh/force 1.086 Step Time 42079000 84158.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56645e+03 2.45778e+04 1.79866e+04 2.51529e+02 3.58487e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59355e+04 -2.73739e+03 -2.58244e+05 6.32063e+02 -1.43447e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60193e+04 -8.74276e+04 1.51333e+06 2.99848e+02 5.75245e+00 Constr. rmsd 3.01215e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42079999 vol min/aver 0.334! load imb.: force 10.4% pme mesh/force 1.119 Step Time 42080000 84160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49508e+03 2.42233e+04 1.82090e+04 1.63789e+02 3.42032e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55805e+04 -1.91227e+03 -2.58928e+05 6.51831e+02 -1.44096e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50539e+04 -8.90420e+04 1.51340e+06 2.94680e+02 -1.12859e+02 Constr. rmsd 3.05177e-06 DD step 42080999 vol min/aver 0.332 load imb.: force 10.4% pme mesh/force 1.136 Step Time 42081000 84162.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53542e+03 2.41049e+04 1.82471e+04 1.94078e+02 3.42007e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58865e+04 -1.92920e+03 -2.58848e+05 6.74364e+02 -1.43715e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55011e+04 -8.82135e+04 1.51329e+06 2.97074e+02 -4.04169e+02 Constr. rmsd 3.09659e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42081999 vol min/aver 0.342! load imb.: force 11.1% pme mesh/force 1.101 Step Time 42082000 84164.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44429e+03 2.40800e+04 1.80374e+04 1.59140e+02 3.50632e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61041e+04 -2.15296e+03 -2.58784e+05 6.23762e+02 -1.43982e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54681e+04 -8.85143e+04 1.51333e+06 2.96897e+02 1.04002e+02 Constr. rmsd 2.98312e-06 DD step 42082999 vol min/aver 0.325 load imb.: force 14.4% pme mesh/force 1.083 Step Time 42083000 84166.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51260e+03 2.41165e+04 1.79574e+04 1.56301e+02 3.43773e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61366e+04 -1.93150e+03 -2.59001e+05 6.32420e+02 -1.43982e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47713e+04 -8.92111e+04 1.51344e+06 2.93167e+02 -2.91830e+02 Constr. rmsd 2.95284e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 42083999 vol min/aver 0.336! load imb.: force 12.7% pme mesh/force 1.101 Step Time 42084000 84168.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56775e+03 2.42764e+04 1.79573e+04 1.80656e+02 3.52478e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61849e+04 -1.48528e+03 -2.59548e+05 6.62492e+02 -1.43679e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56170e+04 -8.80623e+04 1.51359e+06 2.97694e+02 -8.99114e-01 Constr. rmsd 2.96561e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42084999 vol min/aver 0.343! load imb.: force 11.3% pme mesh/force 1.110 Step Time 42085000 84170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58763e+03 2.45172e+04 1.79881e+04 1.82920e+02 3.38987e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58987e+04 -3.25478e+03 -2.56937e+05 6.32529e+02 -1.42995e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47057e+04 -8.82895e+04 1.51374e+06 2.92816e+02 -2.29413e+02 Constr. rmsd 2.89578e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42085999 vol min/aver 0.344! load imb.: force 10.8% pme mesh/force 1.087 Step Time 42086000 84172.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52589e+03 2.43043e+04 1.79989e+04 1.70910e+02 3.43774e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57496e+04 -2.65129e+03 -2.58480e+05 6.29811e+02 -1.44314e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46052e+04 -8.97085e+04 1.51381e+06 2.92279e+02 4.65864e+01 Constr. rmsd 2.97712e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42086999 vol min/aver 0.349! load imb.: force 12.4% pme mesh/force 1.047 Step Time 42087000 84174.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52037e+03 2.43645e+04 1.79408e+04 1.91956e+02 3.45997e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58499e+04 -2.16360e+03 -2.59227e+05 6.57103e+02 -1.44406e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46688e+04 -8.97374e+04 1.51379e+06 2.92619e+02 -3.64509e+02 Constr. rmsd 2.93084e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 42087999 vol min/aver 0.347! load imb.: force 10.3% pme mesh/force 1.087 Step Time 42088000 84176.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42267e+03 2.42056e+04 1.80043e+04 1.82330e+02 3.52088e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58440e+04 -2.74605e+03 -2.57958e+05 6.32106e+02 -1.43893e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55227e+04 -8.83699e+04 1.51372e+06 2.97189e+02 -2.49462e+02 Constr. rmsd 3.13433e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42088999 vol min/aver 0.359! load imb.: force 11.0% pme mesh/force 1.103 Step Time 42089000 84178.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42954e+03 2.41923e+04 1.77852e+04 2.10401e+02 3.43591e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56977e+04 -2.46214e+03 -2.58391e+05 6.28359e+02 -1.44474e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56331e+04 -8.88406e+04 1.51378e+06 2.97780e+02 -4.28286e+01 Constr. rmsd 2.95888e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42089999 vol min/aver 0.336! load imb.: force 10.8% pme mesh/force 1.104 Step Time 42090000 84180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48535e+03 2.37956e+04 1.80209e+04 1.83706e+02 3.51944e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57664e+04 -1.81057e+03 -2.59271e+05 6.40910e+02 -1.44670e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55967e+04 -8.90731e+04 1.51390e+06 2.97585e+02 1.37429e+02 Constr. rmsd 2.97278e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42090999 vol min/aver 0.323! load imb.: force 11.2% pme mesh/force 1.051 Step Time 42091000 84182.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50261e+03 2.39208e+04 1.79827e+04 2.28294e+02 3.47596e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60406e+04 -2.92542e+03 -2.58403e+05 6.45747e+02 -1.44532e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54944e+04 -8.90372e+04 1.51383e+06 2.97038e+02 -6.92206e+02 Constr. rmsd 2.98259e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42091999 vol min/aver 0.313! load imb.: force 17.4% pme mesh/force 1.109 Step Time 42092000 84184.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59835e+03 2.46047e+04 1.78624e+04 1.97417e+02 3.46837e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59647e+04 -3.27395e+03 -2.56992e+05 6.35720e+02 -1.42934e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57403e+04 -8.71940e+04 1.51384e+06 2.98354e+02 -2.66360e+02 Constr. rmsd 2.94546e-06 DD step 42092999 vol min/aver 0.304 load imb.: force 10.6% pme mesh/force 1.103 Step Time 42093000 84186.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51981e+03 2.43047e+04 1.78518e+04 1.66783e+02 3.44505e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58806e+04 -2.95877e+03 -2.57560e+05 6.09709e+02 -1.43741e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54468e+04 -8.82939e+04 1.51392e+06 2.96783e+02 -1.92188e+02 Constr. rmsd 2.95297e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42093999 vol min/aver 0.303! load imb.: force 9.4% pme mesh/force 1.065 Step Time 42094000 84188.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41410e+03 2.42034e+04 1.78681e+04 1.66882e+02 3.37658e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58846e+04 -2.41921e+03 -2.58991e+05 5.95768e+02 -1.44901e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54720e+04 -8.94288e+04 1.51405e+06 2.96918e+02 -1.86087e+02 Constr. rmsd 2.96191e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42094999 vol min/aver 0.313! load imb.: force 9.5% pme mesh/force 1.097 Step Time 42095000 84190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59071e+03 2.43824e+04 1.80366e+04 1.96678e+02 3.49257e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59634e+04 -2.61432e+03 -2.58677e+05 6.35660e+02 -1.43993e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52820e+04 -8.87109e+04 1.51417e+06 2.95901e+02 -3.82421e+01 Constr. rmsd 2.91436e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 42095999 vol min/aver 0.327! load imb.: force 9.2% pme mesh/force 1.112 Step Time 42096000 84192.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48969e+03 2.42869e+04 1.79863e+04 2.16461e+02 3.54173e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61688e+04 -2.09626e+03 -2.59481e+05 6.12080e+02 -1.44275e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60504e+04 -8.82249e+04 1.51421e+06 3.00014e+02 -2.70580e+02 Constr. rmsd 2.97809e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 42096999 vol min/aver 0.309! load imb.: force 10.9% pme mesh/force 1.059 Step Time 42097000 84194.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38192e+03 2.43237e+04 1.81069e+04 1.59607e+02 3.47744e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60230e+04 -2.18989e+03 -2.58592e+05 6.36172e+02 -1.43673e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52445e+04 -8.84282e+04 1.51425e+06 2.95700e+02 3.45820e+02 Constr. rmsd 2.99907e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42097999 vol min/aver 0.314! load imb.: force 10.1% pme mesh/force 1.082 Step Time 42098000 84196.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59876e+03 2.39837e+04 1.80161e+04 1.84698e+02 3.49169e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62775e+04 -3.05298e+03 -2.57708e+05 6.09973e+02 -1.43599e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52862e+04 -8.83125e+04 1.51407e+06 2.95924e+02 -6.85403e+02 Constr. rmsd 3.05721e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42098999 vol min/aver 0.312! load imb.: force 10.0% pme mesh/force 1.105 Step Time 42099000 84198.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38364e+03 2.43132e+04 1.80106e+04 1.60519e+02 3.55437e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60661e+04 -1.72407e+03 -2.59264e+05 6.19726e+02 -1.43880e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60137e+04 -8.78659e+04 1.51403e+06 2.99818e+02 -6.56434e+00 Constr. rmsd 3.00891e-06 DD step 42099999 vol min/aver 0.318 load imb.: force 9.8% pme mesh/force 1.110 Step Time 42100000 84200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44179e+03 2.41720e+04 1.79346e+04 1.98749e+02 3.57706e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62806e+04 -2.56804e+03 -2.58340e+05 6.05619e+02 -1.43698e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53243e+04 -8.83733e+04 1.51411e+06 2.96127e+02 1.24873e+01 Constr. rmsd 3.13184e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42100999 vol min/aver 0.308! load imb.: force 9.0% pme mesh/force 1.078 Step Time 42101000 84202.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44460e+03 2.45154e+04 1.80273e+04 1.88305e+02 3.40739e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60599e+04 -2.11143e+03 -2.59019e+05 6.22012e+02 -1.43865e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53344e+04 -8.85309e+04 1.51419e+06 2.96182e+02 -1.70983e+02 Constr. rmsd 2.89576e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42101999 vol min/aver 0.305! load imb.: force 9.0% pme mesh/force 1.057 Step Time 42102000 84204.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43705e+03 2.45435e+04 1.80181e+04 2.11106e+02 3.43228e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59449e+04 -2.16933e+03 -2.59158e+05 6.22599e+02 -1.44118e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52636e+04 -8.88544e+04 1.51430e+06 2.95803e+02 -1.39609e+02 Constr. rmsd 2.92236e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42102999 vol min/aver 0.312! load imb.: force 14.3% pme mesh/force 1.072 Step Time 42103000 84206.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37890e+03 2.44263e+04 1.78528e+04 1.76673e+02 3.43323e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61116e+04 -2.11344e+03 -2.59467e+05 6.28188e+02 -1.44573e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54766e+04 -8.90959e+04 1.51418e+06 2.96943e+02 -3.02466e+02 Constr. rmsd 3.01558e-06 DD step 42103999 vol min/aver 0.328 load imb.: force 14.5% pme mesh/force 1.060 Step Time 42104000 84208.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44496e+03 2.41739e+04 1.80573e+04 1.81189e+02 3.53041e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58558e+04 -1.59782e+03 -2.59601e+05 6.57869e+02 -1.44297e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48353e+04 -8.94620e+04 1.51428e+06 2.93510e+02 2.78104e+02 Constr. rmsd 3.00712e-06 DD step 42104999 vol min/aver 0.357 load imb.: force 13.6% pme mesh/force 1.093 Step Time 42105000 84210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35112e+03 2.42718e+04 1.81166e+04 1.66817e+02 3.46031e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59631e+04 -2.54211e+03 -2.58165e+05 6.30893e+02 -1.43747e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52016e+04 -8.85450e+04 1.51427e+06 2.95471e+02 -1.93555e+02 Constr. rmsd 3.01049e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 42105999 vol min/aver 0.334! load imb.: force 10.4% pme mesh/force 1.083 Step Time 42106000 84212.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60013e+03 2.41066e+04 1.79015e+04 1.87948e+02 3.45294e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62563e+04 -1.51671e+03 -2.60091e+05 6.22672e+02 -1.44480e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49527e+04 -8.95269e+04 1.51432e+06 2.94138e+02 1.53231e+01 Constr. rmsd 3.06453e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42106999 vol min/aver 0.341! load imb.: force 9.6% pme mesh/force 1.075 Step Time 42107000 84214.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57218e+03 2.40852e+04 1.80470e+04 1.92831e+02 3.49086e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59321e+04 -1.71724e+03 -2.59407e+05 6.57600e+02 -1.44146e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56970e+04 -8.84491e+04 1.51438e+06 2.98122e+02 -6.29182e+01 Constr. rmsd 2.95518e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42107999 vol min/aver 0.342! load imb.: force 9.7% pme mesh/force 1.083 Step Time 42108000 84216.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47969e+03 2.42326e+04 1.80048e+04 2.11896e+02 3.45995e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61624e+04 -1.95721e+03 -2.59176e+05 6.20745e+02 -1.43961e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55208e+04 -8.84402e+04 1.51448e+06 2.97179e+02 9.79847e+01 Constr. rmsd 3.12839e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42108999 vol min/aver 0.352! load imb.: force 7.5% pme mesh/force 1.059 Step Time 42109000 84218.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37758e+03 2.42901e+04 1.78510e+04 2.00607e+02 3.53010e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61733e+04 -1.97401e+03 -2.59240e+05 6.56255e+02 -1.44135e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53240e+04 -8.88107e+04 1.51455e+06 2.96126e+02 1.36284e+02 Constr. rmsd 3.01265e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42109999 vol min/aver 0.332! load imb.: force 11.5% pme mesh/force 1.075 Step Time 42110000 84220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56333e+03 2.44994e+04 1.81237e+04 1.88020e+02 3.48221e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61234e+04 -3.19526e+03 -2.58587e+05 5.85456e+02 -1.44217e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58781e+04 -8.83386e+04 1.51476e+06 2.99092e+02 -7.32475e+01 Constr. rmsd 2.87891e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42110999 vol min/aver 0.339! load imb.: force 9.6% pme mesh/force 1.114 Step Time 42111000 84222.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70178e+03 2.42956e+04 1.78290e+04 1.95262e+02 3.33204e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63501e+04 -2.66456e+03 -2.59198e+05 6.26181e+02 -1.44533e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47784e+04 -8.97545e+04 1.51459e+06 2.93206e+02 -7.57711e+02 Constr. rmsd 2.81973e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42111999 vol min/aver 0.344! load imb.: force 9.9% pme mesh/force 1.085 Step Time 42112000 84224.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43362e+03 2.44778e+04 1.80813e+04 1.77183e+02 3.45910e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60978e+04 -2.35401e+03 -2.58863e+05 6.44621e+02 -1.43845e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54880e+04 -8.83572e+04 1.51475e+06 2.97003e+02 3.69724e+01 Constr. rmsd 3.12656e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42112999 vol min/aver 0.342! load imb.: force 9.6% pme mesh/force 1.075 Step Time 42113000 84226.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50233e+03 2.44209e+04 1.79698e+04 1.64801e+02 3.52340e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58727e+04 -2.14625e+03 -2.59194e+05 6.48860e+02 -1.44238e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54660e+04 -8.87718e+04 1.51490e+06 2.96886e+02 3.21587e+02 Constr. rmsd 3.00854e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42113999 vol min/aver 0.334! load imb.: force 11.4% pme mesh/force 1.071 Step Time 42114000 84228.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35850e+03 2.47212e+04 1.78825e+04 1.79391e+02 3.47861e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59408e+04 -2.16950e+03 -2.59318e+05 6.06353e+02 -1.44321e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48756e+04 -8.94451e+04 1.51493e+06 2.93726e+02 -5.33788e+01 Constr. rmsd 2.97807e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42114999 vol min/aver 0.323! load imb.: force 9.0% pme mesh/force 1.088 Step Time 42115000 84230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52950e+03 2.43432e+04 1.78409e+04 1.72569e+02 3.37542e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60967e+04 -2.62721e+03 -2.58676e+05 6.19424e+02 -1.44325e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54509e+04 -8.88744e+04 1.51506e+06 2.96805e+02 -2.59324e+02 Constr. rmsd 3.10398e-06 DD step 42115999 vol min/aver 0.328 load imb.: force 10.9% pme mesh/force 1.113 Step Time 42116000 84232.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46918e+03 2.41210e+04 1.79797e+04 1.64251e+02 3.45640e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62827e+04 -2.04101e+03 -2.59611e+05 6.39329e+02 -1.44539e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60140e+04 -8.85253e+04 1.51508e+06 2.99819e+02 3.79195e+02 Constr. rmsd 3.23078e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 42116999 vol min/aver 0.337! load imb.: force 9.9% pme mesh/force 1.059 Step Time 42117000 84234.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59887e+03 2.43115e+04 1.79553e+04 1.62130e+02 3.41307e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60235e+04 -1.81654e+03 -2.59972e+05 6.63290e+02 -1.44661e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56845e+04 -8.89761e+04 1.51506e+06 2.98056e+02 2.45417e+02 Constr. rmsd 3.07869e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42117999 vol min/aver 0.329! load imb.: force 10.3% pme mesh/force 1.047 Step Time 42118000 84236.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49491e+03 2.41518e+04 1.79684e+04 2.13827e+02 3.46009e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61293e+04 -1.99407e+03 -2.59707e+05 6.47136e+02 -1.44636e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48490e+04 -8.97866e+04 1.51500e+06 2.93583e+02 9.96810e+01 Constr. rmsd 2.94233e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42118999 vol min/aver 0.330! load imb.: force 9.3% pme mesh/force 1.112 Step Time 42119000 84238.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52372e+03 2.47309e+04 1.79822e+04 1.98650e+02 3.45364e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61152e+04 -2.31605e+03 -2.59002e+05 6.40604e+02 -1.43673e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56528e+04 -8.80204e+04 1.51520e+06 2.97886e+02 4.85404e+01 Constr. rmsd 3.13868e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 42119999 vol min/aver 0.331! load imb.: force 9.3% pme mesh/force 1.046 Step Time 42120000 84240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47357e+03 2.44240e+04 1.78906e+04 1.66308e+02 3.50254e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63579e+04 -1.86242e+03 -2.59829e+05 6.47741e+02 -1.44229e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47854e+04 -8.94431e+04 1.51516e+06 2.93243e+02 2.63655e+01 Constr. rmsd 2.91418e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42120999 vol min/aver 0.334! load imb.: force 9.4% pme mesh/force 1.084 Step Time 42121000 84242.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36505e+03 2.38737e+04 1.79546e+04 1.62646e+02 3.46571e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62586e+04 -1.90795e+03 -2.59561e+05 5.79152e+02 -1.44809e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52672e+04 -8.95421e+04 1.51515e+06 2.95822e+02 8.42082e+01 Constr. rmsd 3.12337e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42121999 vol min/aver 0.338! load imb.: force 9.1% pme mesh/force 1.111 Step Time 42122000 84244.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51308e+03 2.42059e+04 1.79294e+04 1.86806e+02 3.43866e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65036e+04 -2.62496e+03 -2.59285e+05 6.24190e+02 -1.44508e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44337e+04 -9.00743e+04 1.51531e+06 2.91361e+02 5.63076e+01 Constr. rmsd 2.90284e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42122999 vol min/aver 0.320! load imb.: force 8.8% pme mesh/force 1.087 Step Time 42123000 84246.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55117e+03 2.41573e+04 1.79963e+04 1.84244e+02 3.43972e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63059e+04 -1.94211e+03 -2.60121e+05 6.35585e+02 -1.44793e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50059e+04 -8.97867e+04 1.51537e+06 2.94423e+02 2.93684e+02 Constr. rmsd 3.07330e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 42123999 vol min/aver 0.319! load imb.: force 9.8% pme mesh/force 1.063 Step Time 42124000 84248.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49108e+03 2.41411e+04 1.80608e+04 2.07434e+02 3.43173e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63795e+04 -2.29704e+03 -2.59338e+05 6.27371e+02 -1.44296e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52040e+04 -8.90924e+04 1.51533e+06 2.95483e+02 3.16664e+02 Constr. rmsd 3.00433e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42124999 vol min/aver 0.346! load imb.: force 11.6% pme mesh/force 1.084 Step Time 42125000 84250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58100e+03 2.42046e+04 1.79197e+04 1.70898e+02 3.50754e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64163e+04 -2.14999e+03 -2.60094e+05 6.24865e+02 -1.44819e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56011e+04 -8.92180e+04 1.51539e+06 2.97609e+02 1.31179e+02 Constr. rmsd 3.01309e-06 DD step 42125999 vol min/aver 0.360 load imb.: force 10.2% pme mesh/force 1.071 Step Time 42126000 84252.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62431e+03 2.40846e+04 1.78550e+04 1.76088e+02 3.39651e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62984e+04 -1.79543e+03 -2.60069e+05 6.77426e+02 -1.44753e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52227e+04 -8.95298e+04 1.51536e+06 2.95583e+02 3.96017e+02 Constr. rmsd 3.05223e-06 DD step 42126999 vol min/aver 0.370 load imb.: force 9.6% pme mesh/force 1.066 Step Time 42127000 84254.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64057e+03 2.44885e+04 1.77697e+04 1.93799e+02 3.41638e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63039e+04 -2.57814e+03 -2.59067e+05 6.63182e+02 -1.44169e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54359e+04 -8.87330e+04 1.51539e+06 2.96725e+02 -2.12157e+01 Constr. rmsd 2.93912e-06 DD step 42127999 vol min/aver 0.366 load imb.: force 11.2% pme mesh/force 1.062 Step Time 42128000 84256.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23645e+03 2.41562e+04 1.77130e+04 1.83953e+02 3.51590e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65045e+04 -1.74822e+03 -2.60290e+05 6.29380e+02 -1.45099e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42929e+04 -9.08057e+04 1.51545e+06 2.90607e+02 1.86845e+02 Constr. rmsd 3.03793e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42128999 vol min/aver 0.377! load imb.: force 10.3% pme mesh/force 1.097 Step Time 42129000 84258.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51789e+03 2.41047e+04 1.80424e+04 1.86660e+02 3.49277e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66440e+04 -2.03950e+03 -2.60280e+05 6.34724e+02 -1.44696e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46460e+04 -9.00504e+04 1.51568e+06 2.92497e+02 4.89865e+02 Constr. rmsd 3.07194e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42129999 vol min/aver 0.355! load imb.: force 10.3% pme mesh/force 1.113 Step Time 42130000 84260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62790e+03 2.44541e+04 1.79094e+04 2.08329e+02 3.34572e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62408e+04 -2.68324e+03 -2.59246e+05 5.94936e+02 -1.44548e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53253e+04 -8.92225e+04 1.51553e+06 2.96133e+02 -1.96110e+02 Constr. rmsd 2.91442e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42130999 vol min/aver 0.356! load imb.: force 14.2% pme mesh/force 1.066 Step Time 42131000 84262.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54201e+03 2.45933e+04 1.79600e+04 2.18610e+02 3.46412e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61087e+04 -2.04832e+03 -2.59133e+05 6.20008e+02 -1.43675e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47188e+04 -8.89559e+04 1.51543e+06 2.92887e+02 -3.46176e+02 Constr. rmsd 2.95931e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42131999 vol min/aver 0.356! load imb.: force 10.8% pme mesh/force 1.070 Step Time 42132000 84264.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46638e+03 2.40034e+04 1.80319e+04 1.84021e+02 3.46136e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61999e+04 -2.10021e+03 -2.59739e+05 5.94278e+02 -1.44898e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50411e+04 -8.98571e+04 1.51557e+06 2.94612e+02 1.46266e+02 Constr. rmsd 2.96277e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42132999 vol min/aver 0.362! load imb.: force 12.8% pme mesh/force 1.081 Step Time 42133000 84266.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35933e+03 2.43595e+04 1.80098e+04 2.04200e+02 3.49334e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61459e+04 -1.99056e+03 -2.60019e+05 6.35998e+02 -1.44802e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55618e+04 -8.92397e+04 1.51566e+06 2.97399e+02 8.47150e+01 Constr. rmsd 2.95216e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42133999 vol min/aver 0.382! load imb.: force 9.7% pme mesh/force 1.054 Step Time 42134000 84268.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51208e+03 2.45396e+04 1.77228e+04 1.56865e+02 3.32269e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59975e+04 -2.25227e+03 -2.60018e+05 6.80034e+02 -1.45338e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46969e+04 -9.06415e+04 1.51583e+06 2.92769e+02 -3.49785e+02 Constr. rmsd 2.85449e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42134999 vol min/aver 0.388! load imb.: force 9.9% pme mesh/force 1.084 Step Time 42135000 84270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37212e+03 2.40582e+04 1.80442e+04 2.04987e+02 3.50438e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60249e+04 -2.23816e+03 -2.59424e+05 5.87740e+02 -1.44866e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47727e+04 -9.00934e+04 1.51589e+06 2.93175e+02 7.42580e+01 Constr. rmsd 3.09924e-06 DD step 42135999 vol min/aver 0.371 load imb.: force 12.1% pme mesh/force 1.047 Step Time 42136000 84272.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69960e+03 2.42682e+04 1.79976e+04 1.76557e+02 3.40085e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59418e+04 -1.65363e+03 -2.59909e+05 6.22625e+02 -1.44455e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51414e+04 -8.93140e+04 1.51597e+06 2.95148e+02 4.02064e+02 Constr. rmsd 3.18369e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42136999 vol min/aver 0.366! load imb.: force 12.7% pme mesh/force 1.061 Step Time 42137000 84274.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50172e+03 2.45592e+04 1.79390e+04 1.95727e+02 3.52702e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59491e+04 -2.11397e+03 -2.59240e+05 6.00709e+02 -1.44081e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54751e+04 -8.86063e+04 1.51590e+06 2.96935e+02 3.51217e+02 Constr. rmsd 3.07847e-06 DD step 42137999 vol min/aver 0.358 load imb.: force 8.4% pme mesh/force 1.094 Step Time 42138000 84276.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36745e+03 2.44336e+04 1.80930e+04 1.67926e+02 3.44574e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57379e+04 -2.56975e+03 -2.58766e+05 6.95166e+02 -1.44395e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49991e+04 -8.93959e+04 1.51585e+06 2.94387e+02 -2.03448e+02 Constr. rmsd 3.01858e-06 DD step 42138999 vol min/aver 0.348 load imb.: force 15.8% pme mesh/force 1.047 Step Time 42139000 84278.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61454e+03 2.41342e+04 1.80433e+04 1.87735e+02 3.41643e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59024e+04 -2.28724e+03 -2.59142e+05 5.75776e+02 -1.44555e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48264e+04 -8.97281e+04 1.51601e+06 2.93463e+02 5.28658e+01 Constr. rmsd 3.00855e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42139999 vol min/aver 0.364! load imb.: force 10.0% pme mesh/force 1.120 Step Time 42140000 84280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53991e+03 2.44861e+04 1.79014e+04 2.12410e+02 3.48691e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57146e+04 -2.16578e+03 -2.59626e+05 6.32960e+02 -1.44817e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53471e+04 -8.94704e+04 1.51595e+06 2.96249e+02 5.72307e+01 Constr. rmsd 2.98789e-06 DD step 42140999 vol min/aver 0.358 load imb.: force 7.8% pme mesh/force 1.079 Step Time 42141000 84282.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52787e+03 2.46018e+04 1.81794e+04 1.92279e+02 3.43082e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56942e+04 -2.61221e+03 -2.58516e+05 5.90999e+02 -1.43911e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47794e+04 -8.91314e+04 1.51594e+06 2.93211e+02 -5.65623e+01 Constr. rmsd 2.88207e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42141999 vol min/aver 0.362! load imb.: force 10.2% pme mesh/force 1.074 Step Time 42142000 84284.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.73872e+03 2.41830e+04 1.78563e+04 1.73185e+02 3.46611e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60292e+04 -2.16992e+03 -2.59701e+05 6.21497e+02 -1.44803e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52064e+04 -8.95963e+04 1.51586e+06 2.95496e+02 -1.02725e+02 Constr. rmsd 2.92932e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 42142999 vol min/aver 0.369! load imb.: force 11.3% pme mesh/force 1.053 Step Time 42143000 84286.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48438e+03 2.40079e+04 1.79060e+04 2.27912e+02 3.48757e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61079e+04 -2.68175e+03 -2.58709e+05 6.10600e+02 -1.44558e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50095e+04 -8.95489e+04 1.51589e+06 2.94442e+02 -6.68048e+02 Constr. rmsd 3.03882e-06 DD step 42143999 vol min/aver 0.365 load imb.: force 10.2% pme mesh/force 1.069 Step Time 42144000 84288.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57818e+03 2.40129e+04 1.80298e+04 2.04445e+02 3.48983e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60828e+04 -2.13367e+03 -2.59547e+05 6.20320e+02 -1.44662e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58973e+04 -8.87648e+04 1.51598e+06 2.99195e+02 -1.95363e+02 Constr. rmsd 2.99421e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42144999 vol min/aver 0.352! load imb.: force 10.7% pme mesh/force 1.045 Step Time 42145000 84290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37943e+03 2.43900e+04 1.79864e+04 1.58723e+02 3.48669e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58016e+04 -1.89468e+03 -2.58362e+05 6.62999e+02 -1.43391e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53114e+04 -8.80792e+04 1.51602e+06 2.96058e+02 4.59909e+02 Constr. rmsd 3.03044e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42145999 vol min/aver 0.369! load imb.: force 14.0% pme mesh/force 1.058 Step Time 42146000 84292.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40759e+03 2.45323e+04 1.79238e+04 1.93310e+02 3.48908e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57912e+04 -2.40382e+03 -2.58343e+05 6.55355e+02 -1.43754e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49975e+04 -8.87562e+04 1.51597e+06 2.94378e+02 7.75421e+01 Constr. rmsd 3.00620e-06 DD step 42146999 vol min/aver 0.384 load imb.: force 9.5% pme mesh/force 1.114 Step Time 42147000 84294.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33424e+03 2.46646e+04 1.78947e+04 1.74491e+02 3.44613e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58506e+04 -2.50048e+03 -2.58532e+05 6.45782e+02 -1.44022e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48333e+04 -8.91885e+04 1.51606e+06 2.93500e+02 -1.25887e+02 Constr. rmsd 2.89307e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42147999 vol min/aver 0.356! load imb.: force 10.8% pme mesh/force 1.095 Step Time 42148000 84296.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51610e+03 2.41370e+04 1.79078e+04 1.29101e+02 3.37996e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59471e+04 -2.72638e+03 -2.58491e+05 6.34593e+02 -1.44566e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50320e+04 -8.95335e+04 1.51602e+06 2.94563e+02 -3.00639e+02 Constr. rmsd 3.07911e-06 DD step 42148999 vol min/aver 0.320 load imb.: force 13.9% pme mesh/force 1.067 Step Time 42149000 84298.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38811e+03 2.39486e+04 1.78115e+04 1.80272e+02 3.46440e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60343e+04 -2.33720e+03 -2.59135e+05 5.93260e+02 -1.45052e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52666e+04 -8.97855e+04 1.51626e+06 2.95818e+02 -9.97067e+01 Constr. rmsd 3.04900e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42149999 vol min/aver 0.347! load imb.: force 8.9% pme mesh/force 1.077 Step Time 42150000 84300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42750e+03 2.44295e+04 1.78991e+04 1.63310e+02 3.43911e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58931e+04 -2.61089e+03 -2.59080e+05 6.28269e+02 -1.44811e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48442e+04 -8.99667e+04 1.51633e+06 2.93557e+02 -1.74548e+02 Constr. rmsd 2.99212e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42150999 vol min/aver 0.332! load imb.: force 8.5% pme mesh/force 1.088 Step Time 42151000 84302.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63552e+03 2.41566e+04 1.80281e+04 2.17041e+02 3.42825e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59960e+04 -2.88814e+03 -2.58272e+05 6.36096e+02 -1.44063e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49725e+04 -8.90901e+04 1.51633e+06 2.94244e+02 -1.59621e+02 Constr. rmsd 2.91794e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42151999 vol min/aver 0.341! load imb.: force 10.0% pme mesh/force 1.081 Step Time 42152000 84304.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59793e+03 2.46821e+04 1.78295e+04 1.89894e+02 3.43788e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58065e+04 -2.64712e+03 -2.58693e+05 6.41843e+02 -1.44154e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57738e+04 -8.83806e+04 1.51628e+06 2.98533e+02 -2.72815e+02 Constr. rmsd 2.92126e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42152999 vol min/aver 0.351! load imb.: force 10.9% pme mesh/force 1.069 Step Time 42153000 84306.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37373e+03 2.41018e+04 1.80322e+04 1.99672e+02 3.37571e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59429e+04 -1.88479e+03 -2.59977e+05 6.74199e+02 -1.45162e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44651e+04 -9.06967e+04 1.51644e+06 2.91529e+02 3.51195e+02 Constr. rmsd 2.83674e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42153999 vol min/aver 0.344! load imb.: force 11.2% pme mesh/force 1.042 Step Time 42154000 84308.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58496e+03 2.40399e+04 1.79850e+04 1.82029e+02 3.54239e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60787e+04 -2.60714e+03 -2.59012e+05 6.27698e+02 -1.44578e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52297e+04 -8.93485e+04 1.51656e+06 2.95621e+02 1.64726e+02 Constr. rmsd 3.01948e-06 DD step 42154999 vol min/aver 0.314 load imb.: force 10.4% pme mesh/force 1.088 Step Time 42155000 84310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58719e+03 2.44665e+04 1.79196e+04 2.00599e+02 3.40547e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61896e+04 -2.25720e+03 -2.59166e+05 6.65653e+02 -1.43989e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58390e+04 -8.81497e+04 1.51648e+06 2.98883e+02 -9.20483e+01 Constr. rmsd 2.89499e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42155999 vol min/aver 0.318! load imb.: force 11.7% pme mesh/force 1.072 Step Time 42156000 84312.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55182e+03 2.43469e+04 1.78535e+04 2.08237e+02 3.57878e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63749e+04 -2.41553e+03 -2.58594e+05 6.61226e+02 -1.43434e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55106e+04 -8.79232e+04 1.51658e+06 2.97124e+02 2.63721e+02 Constr. rmsd 3.00018e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42156999 vol min/aver 0.311! load imb.: force 10.6% pme mesh/force 1.047 Step Time 42157000 84314.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51974e+03 2.47432e+04 1.80479e+04 1.85581e+02 3.51850e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60655e+04 -2.76392e+03 -2.58258e+05 6.41285e+02 -1.43300e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61500e+04 -8.71498e+04 1.51652e+06 3.00547e+02 -7.54523e+01 Constr. rmsd 3.08832e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42157999 vol min/aver 0.296! load imb.: force 10.6% pme mesh/force 1.053 Step Time 42158000 84316.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55311e+03 2.43171e+04 1.79334e+04 2.05248e+02 3.46305e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59108e+04 -1.78431e+03 -2.59815e+05 6.01126e+02 -1.44616e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55121e+04 -8.91036e+04 1.51678e+06 2.97133e+02 4.34925e+01 Constr. rmsd 3.02431e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 42158999 vol min/aver 0.292! load imb.: force 11.0% pme mesh/force 1.089 Step Time 42159000 84318.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35347e+03 2.42945e+04 1.78959e+04 2.14868e+02 3.45503e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58782e+04 -2.20795e+03 -2.59290e+05 6.06438e+02 -1.44799e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49211e+04 -8.98781e+04 1.51684e+06 2.93969e+02 -1.26001e+02 Constr. rmsd 3.03731e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42159999 vol min/aver 0.315! load imb.: force 10.6% pme mesh/force 1.110 Step Time 42160000 84320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49758e+03 2.43280e+04 1.80334e+04 1.72808e+02 3.39183e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57527e+04 -2.43614e+03 -2.58811e+05 6.15040e+02 -1.44456e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44938e+04 -8.99621e+04 1.51685e+06 2.91682e+02 4.66425e+01 Constr. rmsd 2.94552e-06 DD step 42160999 vol min/aver 0.329 load imb.: force 8.9% pme mesh/force 1.088 Step Time 42161000 84322.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60246e+03 2.39467e+04 1.78960e+04 1.76801e+02 3.44763e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56998e+04 -2.19711e+03 -2.59088e+05 6.66880e+02 -1.44848e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53429e+04 -8.95053e+04 1.51664e+06 2.96227e+02 2.91520e+01 Constr. rmsd 2.99832e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42161999 vol min/aver 0.340! load imb.: force 12.0% pme mesh/force 1.074 Step Time 42162000 84324.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44562e+03 2.42495e+04 1.80462e+04 1.93064e+02 3.49497e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59231e+04 -2.63285e+03 -2.58673e+05 6.12287e+02 -1.44342e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47882e+04 -8.95534e+04 1.51672e+06 2.93258e+02 2.26700e+02 Constr. rmsd 2.90382e-06 DD step 42162999 vol min/aver 0.327 load imb.: force 8.6% pme mesh/force 1.087 Step Time 42163000 84326.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41529e+03 2.46260e+04 1.81043e+04 2.00073e+02 3.39584e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56716e+04 -2.58001e+03 -2.58593e+05 6.30770e+02 -1.44129e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54627e+04 -8.86667e+04 1.51680e+06 2.96868e+02 -1.11767e+02 Constr. rmsd 2.95956e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 42163999 vol min/aver 0.342! load imb.: force 9.3% pme mesh/force 1.070 Step Time 42164000 84328.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36853e+03 2.44654e+04 1.80652e+04 1.84530e+02 3.54763e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59162e+04 -2.20874e+03 -2.58587e+05 6.38941e+02 -1.43610e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52792e+04 -8.83306e+04 1.51685e+06 2.95886e+02 4.35743e+02 Constr. rmsd 2.93063e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42164999 vol min/aver 0.362! load imb.: force 11.1% pme mesh/force 1.089 Step Time 42165000 84330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34244e+03 2.41201e+04 1.78532e+04 1.78385e+02 3.47328e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59417e+04 -2.10152e+03 -2.59455e+05 6.13298e+02 -1.45034e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48254e+04 -9.02086e+04 1.51691e+06 2.93457e+02 1.24483e+02 Constr. rmsd 2.77291e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 42165999 vol min/aver 0.346! load imb.: force 9.8% pme mesh/force 1.103 Step Time 42166000 84332.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37747e+03 2.45943e+04 1.80147e+04 2.00155e+02 3.42943e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57757e+04 -2.41527e+03 -2.59599e+05 6.16812e+02 -1.45005e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49759e+04 -9.00293e+04 1.51693e+06 2.94262e+02 6.08764e+01 Constr. rmsd 2.91663e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42166999 vol min/aver 0.339! load imb.: force 11.0% pme mesh/force 1.069 Step Time 42167000 84334.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45841e+03 2.44341e+04 1.78559e+04 1.72663e+02 3.36511e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58420e+04 -2.38957e+03 -2.59148e+05 6.56241e+02 -1.44753e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58265e+04 -8.89269e+04 1.51679e+06 2.98815e+02 -1.89601e+02 Constr. rmsd 2.93258e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 42167999 vol min/aver 0.332! load imb.: force 10.3% pme mesh/force 1.048 Step Time 42168000 84336.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52689e+03 2.45582e+04 1.80317e+04 1.53565e+02 3.49445e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60257e+04 -3.33391e+03 -2.57638e+05 6.03720e+02 -1.43578e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50186e+04 -8.85593e+04 1.51688e+06 2.94491e+02 -6.30402e+02 Constr. rmsd 2.95235e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42168999 vol min/aver 0.331! load imb.: force 9.6% pme mesh/force 1.109 Step Time 42169000 84338.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55683e+03 2.44170e+04 1.79300e+04 1.85475e+02 3.46403e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59254e+04 -2.43415e+03 -2.58710e+05 6.25609e+02 -1.44040e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54548e+04 -8.85851e+04 1.51689e+06 2.96826e+02 -2.90529e+02 Constr. rmsd 3.02393e-06 DD step 42169999 vol min/aver 0.341 load imb.: force 9.8% pme mesh/force 1.053 Step Time 42170000 84340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57614e+03 2.43059e+04 1.78840e+04 1.68612e+02 3.55678e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62097e+04 -2.65835e+03 -2.59042e+05 6.43264e+02 -1.44356e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55337e+04 -8.88220e+04 1.51710e+06 2.97248e+02 -1.71492e+02 Constr. rmsd 2.99499e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42170999 vol min/aver 0.360! load imb.: force 10.4% pme mesh/force 1.104 Step Time 42171000 84342.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33733e+03 2.44167e+04 1.78466e+04 1.61929e+02 3.41722e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60699e+04 -2.57158e+03 -2.59000e+05 6.10701e+02 -1.44712e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48060e+04 -8.99056e+04 1.51707e+06 2.93353e+02 2.73411e+02 Constr. rmsd 3.02485e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42171999 vol min/aver 0.328! load imb.: force 11.3% pme mesh/force 1.033 Step Time 42172000 84344.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36640e+03 2.42436e+04 1.80231e+04 1.57534e+02 3.48707e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60057e+04 -2.79901e+03 -2.58543e+05 6.10990e+02 -1.44448e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59341e+04 -8.85139e+04 1.51705e+06 2.99391e+02 -2.56764e+02 Constr. rmsd 2.96408e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42172999 vol min/aver 0.333! load imb.: force 9.1% pme mesh/force 1.078 Step Time 42173000 84346.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49240e+03 2.44643e+04 1.78629e+04 1.94762e+02 3.42730e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61116e+04 -2.18936e+03 -2.59262e+05 6.43314e+02 -1.44255e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53244e+04 -8.89301e+04 1.51711e+06 2.96128e+02 -1.85976e+01 Constr. rmsd 2.92593e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 42173999 vol min/aver 0.331! load imb.: force 9.9% pme mesh/force 1.086 Step Time 42174000 84348.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55984e+03 2.40544e+04 1.79130e+04 1.97253e+02 3.44632e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61348e+04 -2.23627e+03 -2.58886e+05 5.94341e+02 -1.44222e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55916e+04 -8.86306e+04 1.51714e+06 2.97558e+02 1.21198e+02 Constr. rmsd 3.12974e-06 DD step 42174999 vol min/aver 0.331 load imb.: force 13.0% pme mesh/force 1.068 Step Time 42175000 84350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42635e+03 2.45492e+04 1.78945e+04 1.88767e+02 3.37027e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61043e+04 -2.73794e+03 -2.58550e+05 5.91593e+02 -1.44163e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48414e+04 -8.93213e+04 1.51730e+06 2.93543e+02 -1.78274e+02 Constr. rmsd 2.93574e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42175999 vol min/aver 0.358! load imb.: force 8.6% pme mesh/force 1.093 Step Time 42176000 84352.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54366e+03 2.43352e+04 1.78804e+04 1.89833e+02 3.41639e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59685e+04 -2.03379e+03 -2.58791e+05 6.31102e+02 -1.43860e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51976e+04 -8.86622e+04 1.51720e+06 2.95449e+02 -3.04872e+02 Constr. rmsd 2.99349e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42176999 vol min/aver 0.339! load imb.: force 13.3% pme mesh/force 1.085 Step Time 42177000 84354.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42168e+03 2.45546e+04 1.79446e+04 1.98668e+02 3.40020e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59711e+04 -2.60705e+03 -2.58406e+05 6.17269e+02 -1.43904e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52550e+04 -8.86495e+04 1.51721e+06 2.95756e+02 -2.20526e+01 Constr. rmsd 2.96267e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42177999 vol min/aver 0.351! load imb.: force 9.1% pme mesh/force 1.054 Step Time 42178000 84356.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35566e+03 2.41595e+04 1.80110e+04 1.82579e+02 3.48853e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61565e+04 -2.48236e+03 -2.58870e+05 6.29901e+02 -1.44369e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57982e+04 -8.85710e+04 1.51736e+06 2.98664e+02 -1.86844e+02 Constr. rmsd 3.00392e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42178999 vol min/aver 0.374! load imb.: force 12.4% pme mesh/force 1.086 Step Time 42179000 84358.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29986e+03 2.40608e+04 1.79321e+04 2.11182e+02 3.49119e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61931e+04 -2.07401e+03 -2.60010e+05 6.48648e+02 -1.45247e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53773e+04 -8.98699e+04 1.51754e+06 2.96411e+02 2.40977e+02 Constr. rmsd 2.97127e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 42179999 vol min/aver 0.377! load imb.: force 12.3% pme mesh/force 1.060 Step Time 42180000 84360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54494e+03 2.43789e+04 1.81462e+04 1.74802e+02 3.45872e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58832e+04 -2.85533e+03 -2.58492e+05 5.90678e+02 -1.44170e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56125e+04 -8.85578e+04 1.51753e+06 2.97670e+02 1.45648e+02 Constr. rmsd 2.99881e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42180999 vol min/aver 0.359! load imb.: force 9.8% pme mesh/force 1.058 Step Time 42181000 84362.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38925e+03 2.39543e+04 1.82903e+04 1.96962e+02 3.42943e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58614e+04 -2.29581e+03 -2.59149e+05 6.53382e+02 -1.44669e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53928e+04 -8.92766e+04 1.51737e+06 2.96494e+02 -3.94813e+01 Constr. rmsd 2.94444e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42181999 vol min/aver 0.369! load imb.: force 11.6% pme mesh/force 1.107 Step Time 42182000 84364.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33582e+03 2.44751e+04 1.78981e+04 2.11988e+02 3.34861e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58486e+04 -2.72480e+03 -2.58485e+05 6.11008e+02 -1.44481e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48613e+04 -8.96192e+04 1.51746e+06 2.93649e+02 -5.69371e+02 Constr. rmsd 3.00397e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 42182999 vol min/aver 0.366! load imb.: force 10.9% pme mesh/force 1.107 Step Time 42183000 84366.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51114e+03 2.38174e+04 1.80345e+04 1.56508e+02 3.38575e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59578e+04 -1.93826e+03 -2.59747e+05 6.31611e+02 -1.45191e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51393e+04 -9.00514e+04 1.51739e+06 2.95137e+02 -7.61132e+01 Constr. rmsd 3.09067e-06 DD step 42183999 vol min/aver 0.354 load imb.: force 9.8% pme mesh/force 1.149 Step Time 42184000 84368.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49367e+03 2.42901e+04 1.80545e+04 1.42373e+02 3.60407e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60162e+04 -2.45238e+03 -2.58882e+05 6.21039e+02 -1.44113e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50470e+04 -8.90657e+04 1.51738e+06 2.94643e+02 6.23874e+01 Constr. rmsd 3.00333e-06 DD step 42184999 vol min/aver 0.361 load imb.: force 7.8% pme mesh/force 1.131 Step Time 42185000 84370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45442e+03 2.42402e+04 1.79062e+04 1.91878e+02 3.43973e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59442e+04 -2.44683e+03 -2.59036e+05 6.21397e+02 -1.44685e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53320e+04 -8.93530e+04 1.51732e+06 2.96169e+02 -1.56493e+02 Constr. rmsd 2.92072e-06 DD step 42185999 vol min/aver 0.336 load imb.: force 10.8% pme mesh/force 1.085 Step Time 42186000 84372.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57322e+03 2.45094e+04 1.79953e+04 1.86560e+02 3.33256e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58549e+04 -1.98808e+03 -2.58769e+05 6.17529e+02 -1.43688e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52911e+04 -8.83970e+04 1.51742e+06 2.95949e+02 -3.88377e+02 Constr. rmsd 3.09439e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42186999 vol min/aver 0.337! load imb.: force 8.8% pme mesh/force 1.098 Step Time 42187000 84374.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42770e+03 2.46407e+04 1.80692e+04 1.77637e+02 3.37555e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59934e+04 -2.50346e+03 -2.57915e+05 6.34758e+02 -1.43100e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53197e+04 -8.77799e+04 1.51753e+06 2.96103e+02 -1.75922e+02 Constr. rmsd 3.16324e-06 DD step 42187999 vol min/aver 0.354 load imb.: force 9.6% pme mesh/force 1.099 Step Time 42188000 84376.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52228e+03 2.45383e+04 1.77766e+04 1.77580e+02 3.39839e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58630e+04 -2.41340e+03 -2.59048e+05 6.38958e+02 -1.44547e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52546e+04 -8.92920e+04 1.51747e+06 2.95755e+02 -6.36907e+01 Constr. rmsd 2.96104e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42188999 vol min/aver 0.330! load imb.: force 10.8% pme mesh/force 1.089 Step Time 42189000 84378.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51075e+03 2.41190e+04 1.79263e+04 1.68103e+02 3.44936e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58781e+04 -2.25852e+03 -2.59192e+05 6.16568e+02 -1.44783e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56771e+04 -8.91057e+04 1.51763e+06 2.98016e+02 -1.93864e+02 Constr. rmsd 2.96029e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42189999 vol min/aver 0.318! load imb.: force 9.1% pme mesh/force 1.093 Step Time 42190000 84380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68744e+03 2.47667e+04 1.79231e+04 2.04465e+02 3.37633e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58274e+04 -1.87454e+03 -2.59019e+05 6.49088e+02 -1.43459e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60903e+04 -8.73685e+04 1.51779e+06 3.00227e+02 -3.04605e+02 Constr. rmsd 3.04028e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42190999 vol min/aver 0.313! load imb.: force 12.1% pme mesh/force 1.058 Step Time 42191000 84382.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43677e+03 2.43676e+04 1.80192e+04 2.05197e+02 3.51721e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62270e+04 -2.01407e+03 -2.59073e+05 6.41633e+02 -1.43672e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55084e+04 -8.81639e+04 1.51774e+06 2.97113e+02 -1.77363e+02 Constr. rmsd 3.05698e-06 DD step 42191999 vol min/aver 0.323 load imb.: force 11.5% pme mesh/force 1.076 Step Time 42192000 84384.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52767e+03 2.39417e+04 1.79967e+04 1.74255e+02 3.42788e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61019e+04 -1.81573e+03 -2.59341e+05 5.86482e+02 -1.44400e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59772e+04 -8.84227e+04 1.51770e+06 2.99622e+02 1.79141e+02 Constr. rmsd 3.02499e-06 DD step 42192999 vol min/aver 0.330 load imb.: force 8.2% pme mesh/force 1.071 Step Time 42193000 84386.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66561e+03 2.45806e+04 1.80757e+04 1.81541e+02 3.54822e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62846e+04 -2.01021e+03 -2.59259e+05 6.38462e+02 -1.43295e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55319e+04 -8.77628e+04 1.51782e+06 2.97239e+02 5.26521e+01 Constr. rmsd 2.91158e-06 DD step 42193999 vol min/aver 0.319 load imb.: force 8.6% pme mesh/force 1.058 Step Time 42194000 84388.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.82390e+03 2.43869e+04 1.80630e+04 1.77774e+02 3.37661e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59682e+04 -2.32438e+03 -2.58566e+05 6.31692e+02 -1.43462e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56541e+04 -8.78080e+04 1.51792e+06 2.97893e+02 -2.12089e+02 Constr. rmsd 3.05804e-06 DD step 42194999 vol min/aver 0.340 load imb.: force 10.6% pme mesh/force 1.087 Step Time 42195000 84390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58161e+03 2.43488e+04 1.79650e+04 1.99829e+02 3.35193e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58392e+04 -2.06853e+03 -2.58823e+05 6.25007e+02 -1.43980e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48319e+04 -8.91484e+04 1.51784e+06 2.93492e+02 -5.53243e+02 Constr. rmsd 3.01673e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42195999 vol min/aver 0.342! load imb.: force 11.0% pme mesh/force 1.106 Step Time 42196000 84392.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35821e+03 2.46089e+04 1.81033e+04 1.89905e+02 3.38957e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58380e+04 -1.86611e+03 -2.58949e+05 6.31501e+02 -1.43696e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52530e+04 -8.84425e+04 1.51780e+06 2.95746e+02 -2.54127e+02 Constr. rmsd 2.97218e-06 DD step 42196999 vol min/aver 0.345 load imb.: force 11.1% pme mesh/force 1.035 Step Time 42197000 84394.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56910e+03 2.37975e+04 1.80519e+04 2.27416e+02 3.52117e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61526e+04 -2.17537e+03 -2.59124e+05 6.24052e+02 -1.44356e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53500e+04 -8.90059e+04 1.51793e+06 2.96265e+02 -2.23935e+02 Constr. rmsd 3.03567e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42197999 vol min/aver 0.351! load imb.: force 10.9% pme mesh/force 1.071 Step Time 42198000 84396.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54880e+03 2.42932e+04 1.80519e+04 2.23517e+02 3.48843e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60697e+04 -1.96455e+03 -2.59028e+05 6.90965e+02 -1.43626e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56955e+04 -8.79302e+04 1.51823e+06 2.98114e+02 1.22347e+02 Constr. rmsd 3.09982e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42198999 vol min/aver 0.351! load imb.: force 8.9% pme mesh/force 1.081 Step Time 42199000 84398.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71250e+03 2.47205e+04 1.79313e+04 1.95364e+02 3.40637e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61625e+04 -2.78534e+03 -2.58261e+05 6.09826e+02 -1.43308e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52465e+04 -8.80618e+04 1.51820e+06 2.95711e+02 -2.27948e+02 Constr. rmsd 3.01833e-06 DD step 42199999 vol min/aver 0.339 load imb.: force 9.9% pme mesh/force 1.060 Step Time 42200000 84400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49504e+03 2.44075e+04 1.80264e+04 1.99784e+02 3.43386e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58562e+04 -2.16932e+03 -2.58994e+05 6.58542e+02 -1.44086e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55010e+04 -8.85853e+04 1.51824e+06 2.97073e+02 1.29485e+02 Constr. rmsd 3.03384e-06 DD step 42200999 vol min/aver 0.338 load imb.: force 9.8% pme mesh/force 1.051 Step Time 42201000 84402.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29994e+03 2.45549e+04 1.80826e+04 1.92291e+02 3.51416e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59111e+04 -2.50083e+03 -2.58477e+05 6.34465e+02 -1.43788e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51887e+04 -8.85991e+04 1.51833e+06 2.95402e+02 2.62719e+02 Constr. rmsd 2.96516e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 42201999 vol min/aver 0.346! load imb.: force 10.5% pme mesh/force 1.097 Step Time 42202000 84404.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29240e+03 2.45680e+04 1.79459e+04 1.87067e+02 3.42894e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59951e+04 -2.22326e+03 -2.59344e+05 6.76032e+02 -1.44474e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54776e+04 -8.89966e+04 1.51833e+06 2.96948e+02 2.16105e+02 Constr. rmsd 3.03133e-06 DD step 42202999 vol min/aver 0.324 load imb.: force 10.7% pme mesh/force 1.072 Step Time 42203000 84406.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45635e+03 2.40467e+04 1.78717e+04 1.95125e+02 3.36866e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60810e+04 -1.70000e+03 -2.60097e+05 6.31190e+02 -1.45147e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44258e+04 -9.07209e+04 1.51836e+06 2.91318e+02 2.00766e+02 Constr. rmsd 2.98782e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 42203999 vol min/aver 0.344! load imb.: force 9.0% pme mesh/force 1.052 Step Time 42204000 84408.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47337e+03 2.43366e+04 1.80032e+04 1.84351e+02 3.42720e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59692e+04 -2.38695e+03 -2.59695e+05 6.04598e+02 -1.45083e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51697e+04 -8.99136e+04 1.51837e+06 2.95300e+02 -1.01378e+02 Constr. rmsd 3.12865e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42204999 vol min/aver 0.372! load imb.: force 9.5% pme mesh/force 1.088 Step Time 42205000 84410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44611e+03 2.39885e+04 1.79495e+04 2.18200e+02 3.56711e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62573e+04 -1.91906e+03 -2.60125e+05 6.39511e+02 -1.44978e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47050e+04 -9.02732e+04 1.51859e+06 2.92813e+02 -6.22567e+01 Constr. rmsd 3.02253e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42205999 vol min/aver 0.384! load imb.: force 7.8% pme mesh/force 1.077 Step Time 42206000 84412.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35330e+03 2.44397e+04 1.79129e+04 2.00388e+02 3.44449e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62120e+04 -2.29547e+03 -2.59356e+05 6.51482e+02 -1.44437e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54851e+04 -8.89519e+04 1.51858e+06 2.96988e+02 8.83988e+01 Constr. rmsd 3.12447e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42206999 vol min/aver 0.362! load imb.: force 13.3% pme mesh/force 1.094 Step Time 42207000 84414.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66348e+03 2.44295e+04 1.78648e+04 1.75744e+02 3.40448e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62137e+04 -1.87047e+03 -2.59073e+05 6.26430e+02 -1.43565e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51069e+04 -8.84584e+04 1.51844e+06 2.94964e+02 -7.31639e+01 Constr. rmsd 3.05057e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42207999 vol min/aver 0.340! load imb.: force 11.9% pme mesh/force 1.114 Step Time 42208000 84416.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37359e+03 2.44398e+04 1.79544e+04 2.14993e+02 3.35620e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61438e+04 -2.57139e+03 -2.58336e+05 6.56398e+02 -1.43768e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62956e+04 -8.74725e+04 1.51837e+06 3.01327e+02 -3.14205e+02 Constr. rmsd 3.03867e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42208999 vol min/aver 0.334! load imb.: force 12.2% pme mesh/force 1.048 Step Time 42209000 84418.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56892e+03 2.43406e+04 1.80229e+04 1.50106e+02 3.50969e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64988e+04 -2.62746e+03 -2.58261e+05 6.29125e+02 -1.43168e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62419e+04 -8.69265e+04 1.51843e+06 3.01039e+02 -4.68702e+02 Constr. rmsd 3.04148e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42209999 vol min/aver 0.357! load imb.: force 12.6% pme mesh/force 1.093 Step Time 42210000 84420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54905e+03 2.48837e+04 1.77258e+04 1.68141e+02 3.35334e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62144e+04 -2.29100e+03 -2.58324e+05 6.81403e+02 -1.43039e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56329e+04 -8.74060e+04 1.51843e+06 2.97780e+02 7.07891e+01 Constr. rmsd 2.93183e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42210999 vol min/aver 0.369! load imb.: force 13.5% pme mesh/force 1.103 Step Time 42211000 84422.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70485e+03 2.46290e+04 1.79174e+04 2.02886e+02 3.39338e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61514e+04 -2.78770e+03 -2.58005e+05 6.04523e+02 -1.43189e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60169e+04 -8.71720e+04 1.51840e+06 2.99835e+02 -3.71777e+02 Constr. rmsd 2.96831e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42211999 vol min/aver 0.379! load imb.: force 11.4% pme mesh/force 1.051 Step Time 42212000 84424.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72007e+03 2.45597e+04 1.79994e+04 1.95508e+02 3.43055e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62404e+04 -2.34038e+03 -2.58554e+05 6.18766e+02 -1.43130e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58045e+04 -8.73257e+04 1.51844e+06 2.98698e+02 5.85997e+00 Constr. rmsd 3.01994e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42212999 vol min/aver 0.378! load imb.: force 12.1% pme mesh/force 1.103 Step Time 42213000 84426.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50017e+03 2.38977e+04 1.80936e+04 1.69932e+02 3.47955e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61062e+04 -1.94296e+03 -2.59177e+05 6.54531e+02 -1.44219e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52415e+04 -8.89772e+04 1.51852e+06 2.95684e+02 -1.11199e+02 Constr. rmsd 3.09432e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42213999 vol min/aver 0.396! load imb.: force 9.7% pme mesh/force 1.047 Step Time 42214000 84428.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49862e+03 2.45716e+04 1.78729e+04 1.73871e+02 3.41937e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60557e+04 -2.46341e+03 -2.57947e+05 6.11794e+02 -1.43207e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57906e+04 -8.74162e+04 1.51864e+06 2.98624e+02 1.41632e+02 Constr. rmsd 3.09253e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42214999 vol min/aver 0.395! load imb.: force 9.0% pme mesh/force 1.091 Step Time 42215000 84430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55063e+03 2.47743e+04 1.79939e+04 2.10532e+02 3.44326e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60691e+04 -2.48035e+03 -2.58500e+05 6.74806e+02 -1.43264e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55497e+04 -8.77141e+04 1.51858e+06 2.97334e+02 1.17854e+02 Constr. rmsd 2.98226e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42215999 vol min/aver 0.381! load imb.: force 11.9% pme mesh/force 1.031 Step Time 42216000 84432.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46209e+03 2.44566e+04 1.79378e+04 2.08956e+02 3.47733e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62944e+04 -1.42192e+03 -2.59535e+05 6.16287e+02 -1.43503e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49984e+04 -8.85049e+04 1.51870e+06 2.94383e+02 3.60538e+02 Constr. rmsd 3.01835e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42216999 vol min/aver 0.325! load imb.: force 10.5% pme mesh/force 1.082 Step Time 42217000 84434.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44210e+03 2.41404e+04 1.79687e+04 1.81625e+02 3.34446e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64249e+04 -2.60189e+03 -2.59439e+05 6.17731e+02 -1.44921e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49265e+04 -8.99945e+04 1.51886e+06 2.93998e+02 -3.44942e+02 Constr. rmsd 3.01923e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42217999 vol min/aver 0.330! load imb.: force 12.5% pme mesh/force 1.099 Step Time 42218000 84436.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55744e+03 2.42636e+04 1.78100e+04 1.81806e+02 3.51322e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62548e+04 -2.26921e+03 -2.59504e+05 5.97893e+02 -1.44594e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54487e+04 -8.91456e+04 1.51902e+06 2.96794e+02 1.59960e+02 Constr. rmsd 2.99798e-06 DD step 42218999 vol min/aver 0.337 load imb.: force 12.4% pme mesh/force 1.078 Step Time 42219000 84438.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49643e+03 2.41955e+04 1.78395e+04 2.02263e+02 3.48793e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59872e+04 -2.44638e+03 -2.58560e+05 6.18296e+02 -1.44179e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54164e+04 -8.87629e+04 1.51881e+06 2.96620e+02 -1.29305e+02 Constr. rmsd 3.08174e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42219999 vol min/aver 0.362! load imb.: force 10.8% pme mesh/force 1.071 Step Time 42220000 84440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58564e+03 2.42725e+04 1.78074e+04 2.29400e+02 3.40260e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60037e+04 -2.64537e+03 -2.58329e+05 6.29277e+02 -1.44044e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54220e+04 -8.86224e+04 1.51883e+06 2.96651e+02 -4.45497e+02 Constr. rmsd 2.93380e-06 DD step 42220999 vol min/aver 0.353 load imb.: force 14.0% pme mesh/force 1.073 Step Time 42221000 84442.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55149e+03 2.43640e+04 1.79897e+04 1.70695e+02 3.30599e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60621e+04 -2.99621e+03 -2.57764e+05 6.12730e+02 -1.43704e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49510e+04 -8.87528e+04 1.51895e+06 2.94130e+02 -1.67549e+02 Constr. rmsd 2.92623e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42221999 vol min/aver 0.346! load imb.: force 9.9% pme mesh/force 1.089 Step Time 42222000 84444.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37610e+03 2.47615e+04 1.79212e+04 1.42652e+02 3.43841e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59319e+04 -2.42877e+03 -2.58620e+05 6.43241e+02 -1.43834e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63742e+04 -8.74597e+04 1.51912e+06 3.01747e+02 1.93997e+02 Constr. rmsd 3.10612e-06 DD step 42222999 vol min/aver 0.366 load imb.: force 8.2% pme mesh/force 1.093 Step Time 42223000 84446.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65733e+03 2.41484e+04 1.78312e+04 2.12954e+02 3.43306e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61496e+04 -2.31352e+03 -2.58917e+05 6.35748e+02 -1.44162e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57383e+04 -8.84241e+04 1.51912e+06 2.98343e+02 -4.29613e+02 Constr. rmsd 3.03682e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42223999 vol min/aver 0.363! load imb.: force 16.3% pme mesh/force 1.065 Step Time 42224000 84448.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57193e+03 2.41677e+04 1.80561e+04 1.75805e+02 3.46188e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60003e+04 -3.01296e+03 -2.58691e+05 6.02156e+02 -1.44668e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54619e+04 -8.92064e+04 1.51927e+06 2.96864e+02 -2.31863e+02 Constr. rmsd 3.02102e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42224999 vol min/aver 0.353! load imb.: force 11.3% pme mesh/force 1.067 Step Time 42225000 84450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53534e+03 2.42216e+04 1.79976e+04 1.49180e+02 3.42295e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61518e+04 -1.62711e+03 -2.59970e+05 6.38363e+02 -1.44480e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49781e+04 -8.95016e+04 1.51919e+06 2.94275e+02 2.05196e+02 Constr. rmsd 3.09205e-06 DD step 42225999 vol min/aver 0.358 load imb.: force 12.5% pme mesh/force 1.078 Step Time 42226000 84452.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46727e+03 2.46244e+04 1.77158e+04 1.69577e+02 3.43413e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60451e+04 -2.41376e+03 -2.58590e+05 6.31700e+02 -1.43916e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51663e+04 -8.87494e+04 1.51928e+06 2.95282e+02 -1.68005e+02 Constr. rmsd 3.00636e-06 DD step 42226999 vol min/aver 0.355 load imb.: force 11.3% pme mesh/force 1.111 Step Time 42227000 84454.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39519e+03 2.46166e+04 1.79304e+04 1.65314e+02 3.50067e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60949e+04 -2.59431e+03 -2.57946e+05 6.21129e+02 -1.43216e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51488e+04 -8.80673e+04 1.51919e+06 2.95188e+02 9.88672e+01 Constr. rmsd 2.93899e-06 DD step 42227999 vol min/aver 0.336 load imb.: force 9.9% pme mesh/force 1.098 Step Time 42228000 84456.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56807e+03 2.46927e+04 1.77582e+04 1.55546e+02 3.41891e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61300e+04 -2.58725e+03 -2.58171e+05 6.43034e+02 -1.43392e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53505e+04 -8.80413e+04 1.51912e+06 2.96268e+02 1.92038e+01 Constr. rmsd 3.05728e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42228999 vol min/aver 0.336! load imb.: force 8.3% pme mesh/force 1.099 Step Time 42229000 84458.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51203e+03 2.44057e+04 1.78535e+04 2.07025e+02 3.35654e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61087e+04 -1.99224e+03 -2.59352e+05 6.01877e+02 -1.44299e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54745e+04 -8.88241e+04 1.51906e+06 2.96931e+02 8.24588e+00 Constr. rmsd 2.88107e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42229999 vol min/aver 0.325! load imb.: force 8.8% pme mesh/force 1.102 Step Time 42230000 84460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41618e+03 2.42533e+04 1.78726e+04 1.96664e+02 3.46403e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59595e+04 -2.40431e+03 -2.58545e+05 6.19172e+02 -1.44168e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49552e+04 -8.92124e+04 1.51919e+06 2.94152e+02 3.41129e+02 Constr. rmsd 3.06558e-06 DD step 42230999 vol min/aver 0.335 load imb.: force 10.3% pme mesh/force 1.081 Step Time 42231000 84462.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52538e+03 2.43960e+04 1.77988e+04 1.71755e+02 3.41685e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63542e+04 -2.21359e+03 -2.59008e+05 6.53257e+02 -1.43905e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53628e+04 -8.85424e+04 1.51931e+06 2.96333e+02 -2.39084e+02 Constr. rmsd 2.96899e-06 DD step 42231999 vol min/aver 0.342 load imb.: force 8.9% pme mesh/force 1.115 Step Time 42232000 84464.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34327e+03 2.44858e+04 1.77984e+04 1.70180e+02 3.34561e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61047e+04 -2.02832e+03 -2.59144e+05 6.48790e+02 -1.44276e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50441e+04 -8.92318e+04 1.51930e+06 2.94628e+02 1.10720e+02 Constr. rmsd 3.05187e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 42232999 vol min/aver 0.329! load imb.: force 8.6% pme mesh/force 1.093 Step Time 42233000 84466.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40168e+03 2.41651e+04 1.79942e+04 1.74216e+02 3.44714e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59672e+04 -2.35538e+03 -2.59189e+05 6.39763e+02 -1.44755e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48946e+04 -8.98606e+04 1.51952e+06 2.93827e+02 -5.92734e+01 Constr. rmsd 2.91882e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42233999 vol min/aver 0.370! load imb.: force 11.8% pme mesh/force 1.101 Step Time 42234000 84468.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55686e+03 2.45730e+04 1.80243e+04 1.70470e+02 3.44517e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58972e+04 -2.31135e+03 -2.58928e+05 6.09065e+02 -1.43963e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48492e+04 -8.91140e+04 1.51958e+06 2.93584e+02 1.85987e+02 Constr. rmsd 2.86957e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42234999 vol min/aver 0.372! load imb.: force 9.9% pme mesh/force 1.061 Step Time 42235000 84470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58114e+03 2.42154e+04 1.77516e+04 1.81108e+02 3.35460e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61116e+04 -2.13729e+03 -2.59702e+05 5.92120e+02 -1.45052e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52738e+04 -8.97781e+04 1.51945e+06 2.95857e+02 -3.02138e+02 Constr. rmsd 2.95640e-06 DD step 42235999 vol min/aver 0.361 load imb.: force 10.7% pme mesh/force 1.084 Step Time 42236000 84472.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46547e+03 2.41503e+04 1.79648e+04 1.68064e+02 3.56958e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62304e+04 -2.27421e+03 -2.59203e+05 6.37973e+02 -1.44291e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49201e+04 -8.93709e+04 1.51963e+06 2.93964e+02 5.60242e+02 Constr. rmsd 2.97025e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 42236999 vol min/aver 0.399! load imb.: force 11.2% pme mesh/force 1.103 Step Time 42237000 84474.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54759e+03 2.40818e+04 1.78832e+04 2.46254e+02 3.48337e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61691e+04 -1.72200e+03 -2.59535e+05 6.06895e+02 -1.44239e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50132e+04 -8.92254e+04 1.51981e+06 2.94462e+02 5.46138e+02 Constr. rmsd 2.93175e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42237999 vol min/aver 0.388! load imb.: force 10.2% pme mesh/force 1.079 Step Time 42238000 84476.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58781e+03 2.42806e+04 1.80088e+04 1.93945e+02 3.41283e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61528e+04 -2.61632e+03 -2.58951e+05 6.69721e+02 -1.44261e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52662e+04 -8.89951e+04 1.51988e+06 2.95816e+02 -1.87277e+02 Constr. rmsd 3.00406e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42238999 vol min/aver 0.360! load imb.: force 11.2% pme mesh/force 1.095 Step Time 42239000 84478.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59097e+03 2.43153e+04 1.79431e+04 1.75799e+02 3.43385e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63321e+04 -2.02635e+03 -2.59857e+05 6.34758e+02 -1.44457e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44671e+04 -8.99900e+04 1.52001e+06 2.91539e+02 6.58852e+02 Constr. rmsd 2.95604e-06 DD step 42239999 vol min/aver 0.382 load imb.: force 9.5% pme mesh/force 1.078 Step Time 42240000 84480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40198e+03 2.40514e+04 1.79567e+04 2.15009e+02 3.49286e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62640e+04 -1.20388e+03 -2.60322e+05 6.22071e+02 -1.44522e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52837e+04 -8.92387e+04 1.51998e+06 2.95910e+02 6.63301e+02 Constr. rmsd 3.03411e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42240999 vol min/aver 0.381! load imb.: force 11.4% pme mesh/force 1.100 Step Time 42241000 84482.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58346e+03 2.41820e+04 1.77605e+04 2.08698e+02 3.40143e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59355e+04 -1.55952e+03 -2.59844e+05 6.41451e+02 -1.44691e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53523e+04 -8.93384e+04 1.51995e+06 2.96278e+02 5.80591e+02 Constr. rmsd 2.98443e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42241999 vol min/aver 0.399! load imb.: force 8.9% pme mesh/force 1.103 Step Time 42242000 84484.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54223e+03 2.47068e+04 1.78100e+04 2.13732e+02 3.41441e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60458e+04 -1.55921e+03 -2.60052e+05 6.02129e+02 -1.44276e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54064e+04 -8.88697e+04 1.51994e+06 2.96567e+02 6.04019e+01 Constr. rmsd 2.91788e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 42242999 vol min/aver 0.407! load imb.: force 12.6% pme mesh/force 1.081 Step Time 42243000 84486.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72109e+03 2.41371e+04 1.79247e+04 1.69094e+02 3.46722e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60854e+04 -1.75019e+03 -2.59579e+05 6.30001e+02 -1.44195e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61633e+04 -8.80312e+04 1.51982e+06 3.00618e+02 4.83764e+02 Constr. rmsd 3.16947e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42243999 vol min/aver 0.388! load imb.: force 10.7% pme mesh/force 1.073 Step Time 42244000 84488.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53386e+03 2.41138e+04 1.81279e+04 1.78715e+02 3.40444e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60816e+04 -2.12864e+03 -2.59050e+05 6.40541e+02 -1.44097e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54726e+04 -8.86247e+04 1.51984e+06 2.96922e+02 -2.40346e+02 Constr. rmsd 3.01541e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 42244999 vol min/aver 0.376! load imb.: force 11.0% pme mesh/force 1.074 Step Time 42245000 84490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44785e+03 2.44309e+04 1.80858e+04 1.98370e+02 3.51935e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59580e+04 -1.70399e+03 -2.59055e+05 6.25250e+02 -1.43493e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53178e+04 -8.81754e+04 1.51982e+06 2.96092e+02 7.04084e+02 Constr. rmsd 3.14737e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42245999 vol min/aver 0.376! load imb.: force 12.3% pme mesh/force 1.069 Step Time 42246000 84492.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50340e+03 2.44395e+04 1.78980e+04 1.91996e+02 3.32635e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60810e+04 -2.41408e+03 -2.57902e+05 6.38617e+02 -1.43237e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58653e+04 -8.73715e+04 1.51969e+06 2.99023e+02 -1.96223e+02 Constr. rmsd 3.12782e-06 DD step 42246999 vol min/aver 0.375 load imb.: force 10.2% pme mesh/force 1.069 Step Time 42247000 84494.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40739e+03 2.42955e+04 1.81134e+04 1.87108e+02 3.44560e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57850e+04 -1.33584e+03 -2.59183e+05 6.44341e+02 -1.43640e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48917e+04 -8.87485e+04 1.51984e+06 2.93812e+02 -2.35046e+01 Constr. rmsd 3.09961e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42247999 vol min/aver 0.396! load imb.: force 8.1% pme mesh/force 1.086 Step Time 42248000 84496.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42025e+03 2.44075e+04 1.79442e+04 1.88017e+02 3.41877e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58658e+04 -1.96974e+03 -2.58191e+05 6.53167e+02 -1.43263e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52356e+04 -8.80278e+04 1.51982e+06 2.95653e+02 -1.15601e+02 Constr. rmsd 2.98815e-06 DD step 42248999 vol min/aver 0.370 load imb.: force 9.9% pme mesh/force 1.049 Step Time 42249000 84498.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36990e+03 2.43476e+04 1.78661e+04 1.51791e+02 3.42742e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60807e+04 -2.19766e+03 -2.58880e+05 6.85356e+02 -1.44149e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55312e+04 -8.86174e+04 1.52000e+06 2.97235e+02 6.86671e+01 Constr. rmsd 2.89534e-06 DD step 42249999 vol min/aver 0.368 load imb.: force 9.7% pme mesh/force 1.068 Step Time 42250000 84500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33169e+03 2.40205e+04 1.81551e+04 2.08359e+02 3.52412e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59692e+04 -2.17545e+03 -2.58909e+05 6.28265e+02 -1.44247e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56237e+04 -8.86235e+04 1.52013e+06 2.97730e+02 1.55522e+02 Constr. rmsd 3.09496e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42250999 vol min/aver 0.388! load imb.: force 10.5% pme mesh/force 1.071 Step Time 42251000 84502.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46843e+03 2.42165e+04 1.79145e+04 1.88277e+02 3.38067e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57646e+04 -1.53529e+03 -2.59199e+05 6.34642e+02 -1.44167e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54504e+04 -8.87161e+04 1.52023e+06 2.96803e+02 4.46214e+02 Constr. rmsd 2.99374e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 42251999 vol min/aver 0.395! load imb.: force 10.7% pme mesh/force 1.086 Step Time 42252000 84504.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63730e+03 2.42501e+04 1.80346e+04 1.89593e+02 3.52546e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62167e+04 -2.67213e+03 -2.58573e+05 6.31412e+02 -1.43760e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48406e+04 -8.89190e+04 1.52016e+06 2.93539e+02 -1.52696e+02 Constr. rmsd 2.93978e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42252999 vol min/aver 0.360! load imb.: force 9.5% pme mesh/force 1.076 Step Time 42253000 84506.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33316e+03 2.41692e+04 1.80382e+04 2.37297e+02 3.55103e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58772e+04 -2.00390e+03 -2.59066e+05 6.72751e+02 -1.44191e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56221e+04 -8.85692e+04 1.52016e+06 2.97721e+02 3.09194e+02 Constr. rmsd 2.97487e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42253999 vol min/aver 0.379! load imb.: force 10.7% pme mesh/force 1.087 Step Time 42254000 84508.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64494e+03 2.44482e+04 1.79718e+04 1.90523e+02 3.38393e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58030e+04 -2.13409e+03 -2.59368e+05 6.06514e+02 -1.44453e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52361e+04 -8.92170e+04 1.52032e+06 2.95655e+02 -1.22814e+02 Constr. rmsd 2.92313e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42254999 vol min/aver 0.351! load imb.: force 9.3% pme mesh/force 1.053 Step Time 42255000 84510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44753e+03 2.45919e+04 1.78961e+04 1.60578e+02 3.44018e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61745e+04 -2.27163e+03 -2.58947e+05 6.44755e+02 -1.43863e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54018e+04 -8.84610e+04 1.52032e+06 2.96542e+02 4.31773e+01 Constr. rmsd 2.96170e-06 DD step 42255999 vol min/aver 0.349 load imb.: force 8.2% pme mesh/force 1.106 Step Time 42256000 84512.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60457e+03 2.43815e+04 1.79266e+04 2.14143e+02 3.48129e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59051e+04 -2.24581e+03 -2.59134e+05 6.29904e+02 -1.44236e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54324e+04 -8.88037e+04 1.52049e+06 2.96706e+02 -2.73960e+02 Constr. rmsd 3.07881e-06 DD step 42256999 vol min/aver 0.360 load imb.: force 9.5% pme mesh/force 1.069 Step Time 42257000 84514.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52434e+03 2.40745e+04 1.79498e+04 1.87633e+02 3.42899e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59232e+04 -2.06921e+03 -2.59726e+05 6.10835e+02 -1.45096e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54894e+04 -8.96069e+04 1.52054e+06 2.97011e+02 3.70206e+02 Constr. rmsd 3.02383e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42257999 vol min/aver 0.377! load imb.: force 12.4% pme mesh/force 1.106 Step Time 42258000 84516.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49685e+03 2.39786e+04 1.78839e+04 1.61936e+02 3.40678e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59721e+04 -2.06300e+03 -2.59773e+05 6.18662e+02 -1.45317e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50798e+04 -9.02372e+04 1.52061e+06 2.94819e+02 -3.02347e+02 Constr. rmsd 2.98715e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42258999 vol min/aver 0.380! load imb.: force 11.4% pme mesh/force 1.072 Step Time 42259000 84518.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46538e+03 2.41525e+04 1.77456e+04 1.71064e+02 3.43215e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60075e+04 -2.78840e+03 -2.58713e+05 6.18474e+02 -1.44909e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56402e+04 -8.92686e+04 1.52035e+06 2.97818e+02 -3.60212e+02 Constr. rmsd 3.01521e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42259999 vol min/aver 0.372! load imb.: force 11.7% pme mesh/force 1.101 Step Time 42260000 84520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46104e+03 2.43149e+04 1.79125e+04 1.98108e+02 3.48601e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59955e+04 -1.99543e+03 -2.59372e+05 6.37656e+02 -1.44361e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54289e+04 -8.89324e+04 1.52038e+06 2.96687e+02 3.12387e+01 Constr. rmsd 2.92831e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 42260999 vol min/aver 0.352! load imb.: force 10.7% pme mesh/force 1.104 Step Time 42261000 84522.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43311e+03 2.41323e+04 1.78216e+04 1.82794e+02 3.40486e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59930e+04 -1.69824e+03 -2.60209e+05 6.74011e+02 -1.45266e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52835e+04 -8.99825e+04 1.52052e+06 2.95909e+02 -4.70718e+02 Constr. rmsd 2.99724e-06 DD step 42261999 vol min/aver 0.387 load imb.: force 8.5% pme mesh/force 1.090 Step Time 42262000 84524.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49030e+03 2.42009e+04 1.79069e+04 1.37071e+02 3.51354e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59137e+04 -2.35834e+03 -2.59031e+05 6.08677e+02 -1.44618e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47579e+04 -8.98604e+04 1.52052e+06 2.93096e+02 -6.59297e+01 Constr. rmsd 2.89528e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42262999 vol min/aver 0.340! load imb.: force 10.3% pme mesh/force 1.065 Step Time 42263000 84526.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52020e+03 2.40306e+04 1.79741e+04 2.05996e+02 3.46604e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59490e+04 -2.30430e+03 -2.59526e+05 6.53152e+02 -1.45032e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50496e+04 -8.99821e+04 1.52076e+06 2.94657e+02 8.73081e+01 Constr. rmsd 2.99140e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42263999 vol min/aver 0.333! load imb.: force 9.8% pme mesh/force 1.068 Step Time 42264000 84528.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60428e+03 2.39868e+04 1.78625e+04 1.59657e+02 3.32431e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58714e+04 -1.78315e+03 -2.59829e+05 6.62065e+02 -1.45141e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50179e+04 -9.01232e+04 1.52064e+06 2.94487e+02 6.98648e+01 Constr. rmsd 3.05067e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42264999 vol min/aver 0.335! load imb.: force 10.6% pme mesh/force 1.070 Step Time 42265000 84530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40343e+03 2.41973e+04 1.79246e+04 2.21574e+02 3.30777e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56298e+04 -2.61103e+03 -2.58668e+05 6.00947e+02 -1.44994e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45898e+04 -9.04040e+04 1.52069e+06 2.92196e+02 -3.80993e+02 Constr. rmsd 3.02990e-06 DD step 42265999 vol min/aver 0.333 load imb.: force 10.2% pme mesh/force 1.078 Step Time 42266000 84532.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63684e+03 2.44191e+04 1.78388e+04 1.90116e+02 3.34196e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57862e+04 -2.12673e+03 -2.59053e+05 6.19075e+02 -1.44348e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54140e+04 -8.89341e+04 1.52083e+06 2.96608e+02 1.48059e+01 Constr. rmsd 2.86959e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42266999 vol min/aver 0.358! load imb.: force 8.6% pme mesh/force 1.079 Step Time 42267000 84534.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53336e+03 2.44443e+04 1.78178e+04 2.13075e+02 3.46955e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58303e+04 -1.64930e+03 -2.59714e+05 5.93278e+02 -1.44461e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50816e+04 -8.93797e+04 1.52076e+06 2.94829e+02 -2.96910e+02 Constr. rmsd 3.01976e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42267999 vol min/aver 0.374! load imb.: force 9.5% pme mesh/force 1.087 Step Time 42268000 84536.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59905e+03 2.50050e+04 1.76721e+04 1.65665e+02 3.36661e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58159e+04 -2.09119e+03 -2.58894e+05 6.57047e+02 -1.43704e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48556e+04 -8.88485e+04 1.52087e+06 2.93618e+02 6.93069e+01 Constr. rmsd 2.98072e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 42268999 vol min/aver 0.349! load imb.: force 9.3% pme mesh/force 1.076 Step Time 42269000 84538.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62149e+03 2.42510e+04 1.79947e+04 1.64569e+02 3.53642e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60122e+04 -2.61311e+03 -2.58484e+05 6.36675e+02 -1.43880e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55665e+04 -8.83137e+04 1.52089e+06 2.97424e+02 8.39743e+01 Constr. rmsd 3.09151e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42269999 vol min/aver 0.373! load imb.: force 11.0% pme mesh/force 1.111 Step Time 42270000 84540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54214e+03 2.46079e+04 1.77901e+04 1.92574e+02 3.45720e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59517e+04 -1.92730e+03 -2.58739e+05 6.63851e+02 -1.43461e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53418e+04 -8.81195e+04 1.52094e+06 2.96221e+02 4.58459e+02 Constr. rmsd 2.99551e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42270999 vol min/aver 0.387! load imb.: force 9.6% pme mesh/force 1.097 Step Time 42271000 84542.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42822e+03 2.44638e+04 1.78180e+04 1.68333e+02 3.34092e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57098e+04 -2.78515e+03 -2.58418e+05 6.51044e+02 -1.44623e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57782e+04 -8.88449e+04 1.52095e+06 2.98557e+02 -3.41604e+02 Constr. rmsd 3.00328e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42271999 vol min/aver 0.378! load imb.: force 10.1% pme mesh/force 1.046 Step Time 42272000 84544.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54048e+03 2.43417e+04 1.79688e+04 1.89943e+02 3.43230e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60223e+04 -2.89408e+03 -2.58810e+05 6.16484e+02 -1.44592e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55711e+04 -8.90208e+04 1.52112e+06 2.97448e+02 -1.28392e+02 Constr. rmsd 3.00572e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42272999 vol min/aver 0.375! load imb.: force 11.9% pme mesh/force 1.066 Step Time 42273000 84546.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59191e+03 2.45570e+04 1.79919e+04 1.53964e+02 3.46720e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58351e+04 -1.78988e+03 -2.59242e+05 6.67005e+02 -1.43767e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55482e+04 -8.82193e+04 1.52119e+06 2.97326e+02 1.24753e+01 Constr. rmsd 3.00620e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 42273999 vol min/aver 0.343! load imb.: force 9.7% pme mesh/force 1.076 Step Time 42274000 84548.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37524e+03 2.43884e+04 1.78030e+04 2.05416e+02 3.37119e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56063e+04 -2.89955e+03 -2.58351e+05 6.18038e+02 -1.44883e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55251e+04 -8.93577e+04 1.52122e+06 2.97202e+02 -1.87281e+02 Constr. rmsd 3.00831e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42274999 vol min/aver 0.379! load imb.: force 8.5% pme mesh/force 1.061 Step Time 42275000 84550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53475e+03 2.42609e+04 1.80440e+04 2.17995e+02 3.43614e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58277e+04 -2.35217e+03 -2.58946e+05 6.10412e+02 -1.44366e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51800e+04 -8.91860e+04 1.52114e+06 2.95355e+02 9.70670e+00 Constr. rmsd 2.92936e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42275999 vol min/aver 0.375! load imb.: force 10.4% pme mesh/force 1.073 Step Time 42276000 84552.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62643e+03 2.44385e+04 1.77999e+04 1.89427e+02 3.51028e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59383e+04 -2.38214e+03 -2.59225e+05 6.41108e+02 -1.44464e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41979e+04 -9.02657e+04 1.52120e+06 2.90098e+02 1.64150e+02 Constr. rmsd 2.98266e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42276999 vol min/aver 0.381! load imb.: force 10.9% pme mesh/force 1.115 Step Time 42277000 84554.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31015e+03 2.42354e+04 1.77511e+04 1.72020e+02 3.41695e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60409e+04 -2.16032e+03 -2.59461e+05 5.99295e+02 -1.45095e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53081e+04 -8.97873e+04 1.52128e+06 2.96041e+02 -4.43857e+01 Constr. rmsd 3.02867e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42277999 vol min/aver 0.348! load imb.: force 10.0% pme mesh/force 1.053 Step Time 42278000 84556.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37012e+03 2.46561e+04 1.78897e+04 1.52457e+02 3.55064e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61331e+04 -2.60484e+03 -2.58423e+05 6.36219e+02 -1.43640e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55274e+04 -8.81122e+04 1.52130e+06 2.97215e+02 9.89137e+01 Constr. rmsd 3.06814e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42278999 vol min/aver 0.361! load imb.: force 8.8% pme mesh/force 1.095 Step Time 42279000 84558.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44411e+03 2.41456e+04 1.80398e+04 1.96972e+02 3.53054e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61485e+04 -2.45384e+03 -2.59168e+05 6.06044e+02 -1.44510e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57519e+04 -8.87584e+04 1.52127e+06 2.98416e+02 3.98402e+02 Constr. rmsd 3.03020e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42279999 vol min/aver 0.368! load imb.: force 10.3% pme mesh/force 1.081 Step Time 42280000 84560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39783e+03 2.42094e+04 1.78230e+04 1.63638e+02 3.40020e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60352e+04 -2.73444e+03 -2.58038e+05 6.38566e+02 -1.44104e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53005e+04 -8.88038e+04 1.52105e+06 2.96000e+02 -1.31558e+02 Constr. rmsd 3.02698e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42280999 vol min/aver 0.350! load imb.: force 9.6% pme mesh/force 1.094 Step Time 42281000 84562.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55833e+03 2.41701e+04 1.79232e+04 1.66502e+02 3.57305e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63374e+04 -2.68244e+03 -2.58404e+05 6.48962e+02 -1.43709e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51144e+04 -8.85945e+04 1.52122e+06 2.95004e+02 -1.80360e+01 Constr. rmsd 2.99409e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42281999 vol min/aver 0.332! load imb.: force 9.5% pme mesh/force 1.062 Step Time 42282000 84564.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53260e+03 2.42253e+04 1.80012e+04 1.53788e+02 3.42461e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59761e+04 -1.81497e+03 -2.59048e+05 6.49288e+02 -1.43900e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53106e+04 -8.85894e+04 1.52116e+06 2.96054e+02 -1.82313e+02 Constr. rmsd 2.97532e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42282999 vol min/aver 0.381! load imb.: force 9.4% pme mesh/force 1.081 Step Time 42283000 84566.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46416e+03 2.45272e+04 1.80013e+04 2.22166e+02 3.39785e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59215e+04 -1.98522e+03 -2.58943e+05 6.34773e+02 -1.43759e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62677e+04 -8.74914e+04 1.52122e+06 3.01177e+02 2.50769e+01 Constr. rmsd 3.03815e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42283999 vol min/aver 0.383! load imb.: force 11.1% pme mesh/force 1.129 Step Time 42284000 84568.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41448e+03 2.44979e+04 1.79500e+04 1.89033e+02 3.48531e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60097e+04 -2.23930e+03 -2.58547e+05 6.17503e+02 -1.43622e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63763e+04 -8.72461e+04 1.52119e+06 3.01759e+02 -8.74251e+01 Constr. rmsd 3.00613e-06 DD step 42284999 vol min/aver 0.376 load imb.: force 11.8% pme mesh/force 1.136 Step Time 42285000 84570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52393e+03 2.43576e+04 1.79011e+04 1.83244e+02 3.36810e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60067e+04 -2.17358e+03 -2.58736e+05 6.69331e+02 -1.43899e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48236e+04 -8.90755e+04 1.52127e+06 2.93448e+02 -4.78185e+02 Constr. rmsd 2.98235e-06 DD step 42285999 vol min/aver 0.365 load imb.: force 10.2% pme mesh/force 1.093 Step Time 42286000 84572.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61190e+03 2.45552e+04 1.80059e+04 1.79309e+02 3.42844e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62764e+04 -2.69810e+03 -2.58108e+05 5.91327e+02 -1.43157e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.66959e+04 -8.64613e+04 1.52139e+06 3.03469e+02 3.31795e+01 Constr. rmsd 3.13257e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42286999 vol min/aver 0.362! load imb.: force 11.7% pme mesh/force 1.105 Step Time 42287000 84574.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55606e+03 2.42992e+04 1.78980e+04 1.81087e+02 3.38744e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61233e+04 -2.46138e+03 -2.58507e+05 6.40470e+02 -1.43883e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59333e+04 -8.79492e+04 1.52142e+06 2.99387e+02 -1.84292e+01 Constr. rmsd 3.07651e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42287999 vol min/aver 0.368! load imb.: force 9.5% pme mesh/force 1.125 Step Time 42288000 84576.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63496e+03 2.41982e+04 1.79465e+04 2.08040e+02 3.44901e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61733e+04 -1.96027e+03 -2.59105e+05 6.66572e+02 -1.43789e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61361e+04 -8.76527e+04 1.52154e+06 3.00473e+02 3.14011e+02 Constr. rmsd 2.95825e-06 DD step 42288999 vol min/aver 0.327 load imb.: force 7.8% pme mesh/force 1.151 Step Time 42289000 84578.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47504e+03 2.42288e+04 1.78832e+04 1.86392e+02 3.39063e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60926e+04 -2.42479e+03 -2.59288e+05 6.23682e+02 -1.44833e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57670e+04 -8.90659e+04 1.52155e+06 2.98497e+02 -2.75966e+02 Constr. rmsd 3.02146e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42289999 vol min/aver 0.302! load imb.: force 9.2% pme mesh/force 1.069 Step Time 42290000 84580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40486e+03 2.43883e+04 1.78839e+04 1.87809e+02 3.35763e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59704e+04 -1.90220e+03 -2.59798e+05 6.05208e+02 -1.44902e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49467e+04 -8.99553e+04 1.52154e+06 2.94106e+02 1.61591e+02 Constr. rmsd 3.00519e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42290999 vol min/aver 0.299! load imb.: force 13.1% pme mesh/force 1.061 Step Time 42291000 84582.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60217e+03 2.44401e+04 1.78694e+04 2.08020e+02 3.42197e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59380e+04 -2.17177e+03 -2.59641e+05 6.19436e+02 -1.44714e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50826e+04 -8.96316e+04 1.52160e+06 2.94833e+02 -4.40051e+02 Constr. rmsd 3.00403e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42291999 vol min/aver 0.289! load imb.: force 13.6% pme mesh/force 1.063 Step Time 42292000 84584.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45540e+03 2.42123e+04 1.77665e+04 1.96084e+02 3.39469e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58116e+04 -1.92784e+03 -2.59382e+05 6.50491e+02 -1.44823e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53029e+04 -8.95198e+04 1.52161e+06 2.96013e+02 -2.07639e+02 Constr. rmsd 2.98496e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42292999 vol min/aver 0.307! load imb.: force 11.1% pme mesh/force 1.070 Step Time 42293000 84586.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44954e+03 2.45885e+04 1.79952e+04 1.78939e+02 3.25133e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58361e+04 -2.16817e+03 -2.59934e+05 6.25950e+02 -1.45176e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53902e+04 -8.97861e+04 1.52171e+06 2.96480e+02 -3.80505e+02 Constr. rmsd 3.04804e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42293999 vol min/aver 0.308! load imb.: force 11.6% pme mesh/force 1.064 Step Time 42294000 84588.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59444e+03 2.42197e+04 1.80084e+04 2.04997e+02 3.41910e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58079e+04 -2.99074e+03 -2.58074e+05 6.51853e+02 -1.44159e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52338e+04 -8.89248e+04 1.52174e+06 2.95643e+02 -2.50864e+02 Constr. rmsd 3.03839e-06 DD step 42294999 vol min/aver 0.304 load imb.: force 12.3% pme mesh/force 1.074 Step Time 42295000 84590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53231e+03 2.44367e+04 1.78201e+04 1.75072e+02 3.46965e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59230e+04 -2.13156e+03 -2.59148e+05 6.33624e+02 -1.44289e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56864e+04 -8.86023e+04 1.52182e+06 2.98065e+02 1.80332e+02 Constr. rmsd 3.00814e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42295999 vol min/aver 0.320! load imb.: force 12.5% pme mesh/force 1.084 Step Time 42296000 84592.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.75178e+03 2.46263e+04 1.79027e+04 1.96718e+02 3.38044e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58533e+04 -2.39942e+03 -2.58642e+05 6.22217e+02 -1.43708e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56195e+04 -8.80888e+04 1.52180e+06 2.97707e+02 -2.12715e+02 Constr. rmsd 2.92993e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42296999 vol min/aver 0.302! load imb.: force 10.8% pme mesh/force 1.096 Step Time 42297000 84594.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56726e+03 2.46101e+04 1.79872e+04 1.84987e+02 3.45614e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56680e+04 -2.15920e+03 -2.58217e+05 6.21424e+02 -1.43281e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61417e+04 -8.71397e+04 1.52171e+06 3.00502e+02 -6.68970e+01 Constr. rmsd 3.01907e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42297999 vol min/aver 0.311! load imb.: force 11.5% pme mesh/force 1.080 Step Time 42298000 84596.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70420e+03 2.47326e+04 1.80022e+04 1.87323e+02 3.39920e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56727e+04 -2.69274e+03 -2.57673e+05 6.21840e+02 -1.43046e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55407e+04 -8.75048e+04 1.52180e+06 2.97286e+02 -4.99716e+02 Constr. rmsd 3.02870e-06 DD step 42298999 vol min/aver 0.333 load imb.: force 10.6% pme mesh/force 1.046 Step Time 42299000 84598.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56476e+03 2.41908e+04 1.80233e+04 1.38366e+02 3.50945e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56713e+04 -2.42042e+03 -2.58072e+05 6.09059e+02 -1.43786e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50437e+04 -8.87421e+04 1.52182e+06 2.94625e+02 1.32167e+02 Constr. rmsd 2.97919e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42299999 vol min/aver 0.363! load imb.: force 11.9% pme mesh/force 1.066 Step Time 42300000 84600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46684e+03 2.42559e+04 1.79590e+04 1.92337e+02 3.45281e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58326e+04 -1.91504e+03 -2.58989e+05 6.40204e+02 -1.44104e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52951e+04 -8.88091e+04 1.52194e+06 2.95971e+02 2.20848e+02 Constr. rmsd 3.02743e-06 DD step 42300999 vol min/aver 0.349 load imb.: force 12.6% pme mesh/force 1.067 Step Time 42301000 84602.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43759e+03 2.41539e+04 1.80257e+04 1.55154e+02 3.38796e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57504e+04 -1.53773e+03 -2.59994e+05 6.08339e+02 -1.45013e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52359e+04 -8.97766e+04 1.52211e+06 2.95654e+02 8.43419e+00 Constr. rmsd 2.98643e-06 DD step 42301999 vol min/aver 0.323 load imb.: force 11.2% pme mesh/force 1.077 Step Time 42302000 84604.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52178e+03 2.46896e+04 1.77436e+04 2.01007e+02 3.31635e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54849e+04 -2.28676e+03 -2.59036e+05 6.61101e+02 -1.44704e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51942e+04 -8.95101e+04 1.52214e+06 2.95431e+02 -2.94736e+02 Constr. rmsd 3.03663e-06 DD step 42302999 vol min/aver 0.304 load imb.: force 13.9% pme mesh/force 1.050 Step Time 42303000 84606.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46792e+03 2.48211e+04 1.78929e+04 2.14840e+02 3.45314e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53852e+04 -2.70891e+03 -2.58045e+05 6.68071e+02 -1.43851e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53206e+04 -8.85306e+04 1.52219e+06 2.96108e+02 5.25977e+02 Constr. rmsd 2.95396e-06 DD step 42303999 vol min/aver 0.319 load imb.: force 11.7% pme mesh/force 1.067 Step Time 42304000 84608.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47595e+03 2.44789e+04 1.77667e+04 1.49039e+02 3.46595e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57011e+04 -2.18607e+03 -2.58677e+05 6.22459e+02 -1.44203e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56125e+04 -8.85907e+04 1.52213e+06 2.97670e+02 2.81075e+02 Constr. rmsd 2.99116e-06 DD step 42304999 vol min/aver 0.338 load imb.: force 11.2% pme mesh/force 1.085 Step Time 42305000 84610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39969e+03 2.44230e+04 1.79532e+04 1.92438e+02 3.43131e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56809e+04 -2.06001e+03 -2.59255e+05 5.79460e+02 -1.44655e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58041e+04 -8.88510e+04 1.52232e+06 2.98696e+02 -8.31689e+01 Constr. rmsd 3.01340e-06 DD step 42305999 vol min/aver 0.351 load imb.: force 10.6% pme mesh/force 1.090 Step Time 42306000 84612.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50564e+03 2.39182e+04 1.78616e+04 2.30046e+02 3.53248e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60515e+04 -1.58695e+03 -2.60166e+05 6.25247e+02 -1.45028e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46573e+04 -9.03712e+04 1.52234e+06 2.92557e+02 6.02173e+02 Constr. rmsd 2.90294e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42306999 vol min/aver 0.352! load imb.: force 10.8% pme mesh/force 1.087 Step Time 42307000 84614.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40132e+03 2.43852e+04 1.77576e+04 1.52452e+02 3.37066e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58070e+04 -2.22787e+03 -2.58713e+05 6.22746e+02 -1.44444e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50031e+04 -8.94408e+04 1.52227e+06 2.94408e+02 -5.60798e+01 Constr. rmsd 3.05183e-06 DD step 42307999 vol min/aver 0.358 load imb.: force 10.3% pme mesh/force 1.121 Step Time 42308000 84616.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48662e+03 2.48369e+04 1.79487e+04 1.93115e+02 3.33088e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56729e+04 -2.51545e+03 -2.58138e+05 6.41811e+02 -1.43542e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58146e+04 -8.77277e+04 1.52233e+06 2.98752e+02 1.40255e+02 Constr. rmsd 3.15943e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42308999 vol min/aver 0.330! load imb.: force 9.8% pme mesh/force 1.104 Step Time 42309000 84618.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23806e+03 2.44736e+04 1.78263e+04 1.97336e+02 3.45743e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57906e+04 -2.48496e+03 -2.58272e+05 6.18901e+02 -1.44155e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52827e+04 -8.88719e+04 1.52243e+06 2.95905e+02 2.21055e+02 Constr. rmsd 2.93963e-06 DD step 42309999 vol min/aver 0.368 load imb.: force 13.3% pme mesh/force 1.111 Step Time 42310000 84620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53604e+03 2.40703e+04 1.78546e+04 1.80342e+02 3.38523e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58727e+04 -2.84082e+03 -2.58666e+05 6.21012e+02 -1.44987e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51375e+04 -8.98492e+04 1.52250e+06 2.95128e+02 1.77533e+02 Constr. rmsd 2.93352e-06 DD step 42310999 vol min/aver 0.339 load imb.: force 10.3% pme mesh/force 1.116 Step Time 42311000 84622.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54825e+03 2.43269e+04 1.77059e+04 1.79591e+02 3.44235e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60761e+04 -1.87385e+03 -2.59855e+05 6.24524e+02 -1.44825e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52351e+04 -8.95902e+04 1.52259e+06 2.95650e+02 2.13311e+02 Constr. rmsd 2.87138e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42311999 vol min/aver 0.383! load imb.: force 11.5% pme mesh/force 1.109 Step Time 42312000 84624.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59872e+03 2.45074e+04 1.77270e+04 1.83320e+02 3.47418e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60613e+04 -1.96765e+03 -2.59577e+05 6.37625e+02 -1.44355e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56666e+04 -8.86886e+04 1.52261e+06 2.97960e+02 5.94254e+01 Constr. rmsd 2.94994e-06 DD step 42312999 vol min/aver 0.365 load imb.: force 10.1% pme mesh/force 1.087 Step Time 42313000 84626.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61275e+03 2.45357e+04 1.77163e+04 1.97655e+02 3.35491e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61351e+04 -2.03051e+03 -2.59878e+05 6.00281e+02 -1.44756e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56547e+04 -8.91016e+04 1.52268e+06 2.97896e+02 1.79198e+02 Constr. rmsd 2.97031e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42313999 vol min/aver 0.367! load imb.: force 10.4% pme mesh/force 1.117 Step Time 42314000 84628.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40255e+03 2.48311e+04 1.78273e+04 1.70045e+02 3.40769e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59172e+04 -1.80939e+03 -2.60042e+05 6.57395e+02 -1.44638e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52279e+04 -8.94098e+04 1.52273e+06 2.95612e+02 4.68203e+02 Constr. rmsd 2.82610e-06 DD step 42314999 vol min/aver 0.346 load imb.: force 9.6% pme mesh/force 1.095 Step Time 42315000 84630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38247e+03 2.42191e+04 1.77685e+04 1.99577e+02 3.44435e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61305e+04 -2.33326e+03 -2.59268e+05 5.87164e+02 -1.44870e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51109e+04 -8.97590e+04 1.52257e+06 2.94985e+02 2.59743e+02 Constr. rmsd 2.93989e-06 DD step 42315999 vol min/aver 0.344 load imb.: force 12.5% pme mesh/force 1.041 Step Time 42316000 84632.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45008e+03 2.46324e+04 1.78323e+04 1.57155e+02 3.38736e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59452e+04 -2.22825e+03 -2.58886e+05 6.17692e+02 -1.44092e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59514e+04 -8.81402e+04 1.52256e+06 2.99484e+02 1.16301e+02 Constr. rmsd 3.00084e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42316999 vol min/aver 0.352! load imb.: force 9.1% pme mesh/force 1.114 Step Time 42317000 84634.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67404e+03 2.43208e+04 1.79587e+04 2.15872e+02 3.44174e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59918e+04 -1.75572e+03 -2.59720e+05 6.27880e+02 -1.44245e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50132e+04 -8.92322e+04 1.52274e+06 2.94462e+02 2.60654e+01 Constr. rmsd 3.01095e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42317999 vol min/aver 0.362! load imb.: force 8.1% pme mesh/force 1.142 Step Time 42318000 84636.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42965e+03 2.42224e+04 1.78928e+04 2.10435e+02 3.42829e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61459e+04 -2.28511e+03 -2.59390e+05 6.01349e+02 -1.44744e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57154e+04 -8.90287e+04 1.52277e+06 2.98221e+02 5.55626e+01 Constr. rmsd 2.99687e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42318999 vol min/aver 0.360! load imb.: force 8.7% pme mesh/force 1.110 Step Time 42319000 84638.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60175e+03 2.41882e+04 1.79640e+04 1.93532e+02 3.52634e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59962e+04 -2.02890e+03 -2.59185e+05 6.14281e+02 -1.44130e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52596e+04 -8.88704e+04 1.52280e+06 2.95781e+02 3.26349e+02 Constr. rmsd 2.96141e-06 DD step 42319999 vol min/aver 0.356 load imb.: force 13.2% pme mesh/force 1.057 Step Time 42320000 84640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61686e+03 2.45047e+04 1.78216e+04 1.53740e+02 3.34464e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59380e+04 -2.79624e+03 -2.58100e+05 6.20442e+02 -1.43897e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58026e+04 -8.80940e+04 1.52291e+06 2.98688e+02 -2.96569e+02 Constr. rmsd 2.97948e-06 DD step 42320999 vol min/aver 0.343 load imb.: force 11.2% pme mesh/force 1.097 Step Time 42321000 84642.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45579e+03 2.40321e+04 1.79135e+04 1.73097e+02 3.50226e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61166e+04 -2.35775e+03 -2.59681e+05 6.08122e+02 -1.45237e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53444e+04 -8.98924e+04 1.52282e+06 2.96235e+02 6.19553e+01 Constr. rmsd 2.97845e-06 DD step 42321999 vol min/aver 0.313 load imb.: force 9.8% pme mesh/force 1.117 Step Time 42322000 84644.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60958e+03 2.38001e+04 1.77185e+04 1.75265e+02 3.43081e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62860e+04 -1.73454e+03 -2.60022e+05 6.22373e+02 -1.45114e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55089e+04 -8.96047e+04 1.52287e+06 2.97116e+02 -2.96450e+01 Constr. rmsd 3.03102e-06 DD step 42322999 vol min/aver 0.322 load imb.: force 10.4% pme mesh/force 1.097 Step Time 42323000 84646.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57925e+03 2.44077e+04 1.78172e+04 2.26317e+02 3.34972e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61711e+04 -2.99894e+03 -2.58576e+05 6.15815e+02 -1.44407e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55210e+04 -8.88865e+04 1.52297e+06 2.97180e+02 -3.41107e+02 Constr. rmsd 2.93523e-06 DD step 42323999 vol min/aver 0.340 load imb.: force 9.5% pme mesh/force 1.113 Step Time 42324000 84648.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44763e+03 2.44545e+04 1.79097e+04 1.93249e+02 3.44919e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62218e+04 -2.11848e+03 -2.59247e+05 6.41927e+02 -1.44048e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51358e+04 -8.89123e+04 1.52307e+06 2.95118e+02 5.15283e+02 Constr. rmsd 3.00243e-06 DD step 42324999 vol min/aver 0.325 load imb.: force 8.9% pme mesh/force 1.098 Step Time 42325000 84650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54143e+03 2.40172e+04 1.79143e+04 1.57828e+02 3.41977e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62890e+04 -2.43646e+03 -2.59082e+05 6.14112e+02 -1.44565e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58189e+04 -8.87458e+04 1.52289e+06 2.98775e+02 1.86192e+02 Constr. rmsd 3.01736e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42325999 vol min/aver 0.325! load imb.: force 10.8% pme mesh/force 1.098 Step Time 42326000 84652.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58942e+03 2.41073e+04 1.80267e+04 1.91507e+02 3.54025e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62333e+04 -2.54706e+03 -2.58866e+05 6.15987e+02 -1.44109e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55464e+04 -8.85622e+04 1.52288e+06 2.97316e+02 2.57749e+02 Constr. rmsd 2.92413e-06 DD step 42326999 vol min/aver 0.361 load imb.: force 9.5% pme mesh/force 1.124 Step Time 42327000 84654.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49647e+03 2.43982e+04 1.77775e+04 1.88712e+02 3.42008e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62273e+04 -2.29850e+03 -2.58680e+05 6.05637e+02 -1.43865e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53116e+04 -8.85534e+04 1.52293e+06 2.96059e+02 -4.86634e+02 Constr. rmsd 2.94074e-06 DD step 42327999 vol min/aver 0.319 load imb.: force 7.3% pme mesh/force 1.116 Step Time 42328000 84656.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42264e+03 2.41335e+04 1.80206e+04 1.85007e+02 3.50875e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62112e+04 -2.21310e+03 -2.58816e+05 6.28685e+02 -1.43918e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50155e+04 -8.89028e+04 1.52288e+06 2.94474e+02 4.78852e+02 Constr. rmsd 2.87602e-06 DD step 42328999 vol min/aver 0.311 load imb.: force 10.1% pme mesh/force 1.095 Step Time 42329000 84658.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55431e+03 2.45194e+04 1.77649e+04 1.70216e+02 3.47563e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62224e+04 -2.64223e+03 -2.58639e+05 6.09927e+02 -1.43965e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57327e+04 -8.82319e+04 1.52296e+06 2.98313e+02 -1.09650e+02 Constr. rmsd 3.07791e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42329999 vol min/aver 0.312! load imb.: force 13.2% pme mesh/force 1.110 Step Time 42330000 84660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52135e+03 2.41987e+04 1.78727e+04 1.74387e+02 3.38506e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63638e+04 -2.75428e+03 -2.58517e+05 6.28222e+02 -1.44127e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52358e+04 -8.88910e+04 1.52305e+06 2.95654e+02 -3.92911e+02 Constr. rmsd 3.06084e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42330999 vol min/aver 0.342! load imb.: force 10.7% pme mesh/force 1.126 Step Time 42331000 84662.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40743e+03 2.44968e+04 1.80201e+04 2.19256e+02 3.48118e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64609e+04 -2.71126e+03 -2.58814e+05 5.89492e+02 -1.43850e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53853e+04 -8.84646e+04 1.52309e+06 2.96454e+02 3.50028e+02 Constr. rmsd 2.92849e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42331999 vol min/aver 0.328! load imb.: force 8.2% pme mesh/force 1.095 Step Time 42332000 84664.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53110e+03 2.45513e+04 1.81100e+04 2.00682e+02 3.45779e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62518e+04 -2.08725e+03 -2.59415e+05 6.16615e+02 -1.43783e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53489e+04 -8.84340e+04 1.52303e+06 2.96259e+02 -1.34057e+02 Constr. rmsd 3.10685e-06 DD step 42332999 vol min/aver 0.339 load imb.: force 8.9% pme mesh/force 1.100 Step Time 42333000 84666.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55924e+03 2.39461e+04 1.81206e+04 2.39986e+02 3.46312e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63258e+04 -1.96485e+03 -2.59713e+05 6.39057e+02 -1.44384e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52946e+04 -8.90889e+04 1.52302e+06 2.95969e+02 -1.91847e+02 Constr. rmsd 2.95763e-06 DD step 42333999 vol min/aver 0.348 load imb.: force 8.6% pme mesh/force 1.085 Step Time 42334000 84668.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56128e+03 2.38693e+04 1.80735e+04 1.82467e+02 3.46722e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62747e+04 -2.79397e+03 -2.58096e+05 6.34983e+02 -1.43826e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52056e+04 -8.86207e+04 1.52305e+06 2.95492e+02 -2.12690e+01 Constr. rmsd 2.99668e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42334999 vol min/aver 0.325! load imb.: force 12.0% pme mesh/force 1.101 Step Time 42335000 84670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69579e+03 2.44909e+04 1.79366e+04 1.72485e+02 3.40531e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61765e+04 -2.30148e+03 -2.58521e+05 6.20114e+02 -1.43325e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52259e+04 -8.80993e+04 1.52319e+06 2.95601e+02 -1.24107e+01 Constr. rmsd 2.99477e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 42335999 vol min/aver 0.347! load imb.: force 12.1% pme mesh/force 1.098 Step Time 42336000 84672.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46409e+03 2.41409e+04 1.79324e+04 2.18556e+02 3.51109e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61909e+04 -1.82864e+03 -2.59542e+05 6.13237e+02 -1.44299e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47332e+04 -8.95661e+04 1.52325e+06 2.92963e+02 2.60966e+02 Constr. rmsd 2.99875e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 42336999 vol min/aver 0.336! load imb.: force 10.7% pme mesh/force 1.088 Step Time 42337000 84674.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45591e+03 2.41307e+04 1.80197e+04 1.66826e+02 3.59065e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62480e+04 -2.31807e+03 -2.59167e+05 5.94364e+02 -1.44279e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51166e+04 -8.91622e+04 1.52342e+06 2.95016e+02 4.14449e+02 Constr. rmsd 2.88062e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42337999 vol min/aver 0.324! load imb.: force 11.2% pme mesh/force 1.115 Step Time 42338000 84676.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50821e+03 2.40597e+04 1.80088e+04 1.66047e+02 3.38749e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63042e+04 -2.52643e+03 -2.59893e+05 5.80649e+02 -1.45404e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50070e+04 -9.03971e+04 1.52353e+06 2.94429e+02 -5.44164e+02 Constr. rmsd 3.01982e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42338999 vol min/aver 0.355! load imb.: force 12.0% pme mesh/force 1.089 Step Time 42339000 84678.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49202e+03 2.35477e+04 1.79206e+04 1.96381e+02 3.50155e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63040e+04 -2.24857e+03 -2.59790e+05 6.34534e+02 -1.45442e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54154e+04 -9.00265e+04 1.52353e+06 2.96615e+02 2.27436e+02 Constr. rmsd 3.03894e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42339999 vol min/aver 0.347! load imb.: force 9.7% pme mesh/force 1.076 Step Time 42340000 84680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49456e+03 2.40770e+04 1.79787e+04 1.61611e+02 3.47802e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63038e+04 -1.90818e+03 -2.59974e+05 6.38103e+02 -1.44751e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52677e+04 -8.94831e+04 1.52354e+06 2.95824e+02 2.22927e+02 Constr. rmsd 3.01016e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42340999 vol min/aver 0.350! load imb.: force 8.6% pme mesh/force 1.091 Step Time 42341000 84682.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35020e+03 2.44641e+04 1.78206e+04 2.44532e+02 3.46695e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60356e+04 -2.30955e+03 -2.59211e+05 6.32456e+02 -1.44506e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50236e+04 -8.94828e+04 1.52355e+06 2.94518e+02 7.49063e+01 Constr. rmsd 3.06119e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42341999 vol min/aver 0.344! load imb.: force 7.3% pme mesh/force 1.088 Step Time 42342000 84684.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45863e+03 2.46287e+04 1.78967e+04 2.06297e+02 3.37946e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59799e+04 -2.70920e+03 -2.58473e+05 6.13692e+02 -1.44019e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50650e+04 -8.89543e+04 1.52369e+06 2.94740e+02 -1.66038e+02 Constr. rmsd 2.94509e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 42342999 vol min/aver 0.339! load imb.: force 10.5% pme mesh/force 1.053 Step Time 42343000 84686.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35585e+03 2.45105e+04 1.80457e+04 1.96988e+02 3.48744e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62189e+04 -2.56832e+03 -2.58818e+05 6.58910e+02 -1.43912e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59490e+04 -8.79630e+04 1.52371e+06 2.99471e+02 6.38882e+02 Constr. rmsd 3.03777e-06 DD step 42343999 vol min/aver 0.336 load imb.: force 9.2% pme mesh/force 1.082 Step Time 42344000 84688.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48247e+03 2.46375e+04 1.78208e+04 1.75072e+02 3.37324e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60986e+04 -2.48438e+03 -2.59176e+05 6.27222e+02 -1.44445e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53747e+04 -8.90706e+04 1.52388e+06 2.96397e+02 2.22154e+02 Constr. rmsd 3.09152e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42344999 vol min/aver 0.344! load imb.: force 8.1% pme mesh/force 1.089 Step Time 42345000 84690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56379e+03 2.37671e+04 1.77197e+04 1.70144e+02 3.39703e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63749e+04 -2.60002e+03 -2.59208e+05 6.00650e+02 -1.45215e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50650e+04 -9.01496e+04 1.52389e+06 2.94740e+02 4.31137e+02 Constr. rmsd 3.07338e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42345999 vol min/aver 0.299! load imb.: force 10.9% pme mesh/force 1.052 Step Time 42346000 84692.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52390e+03 2.44315e+04 1.77320e+04 1.86869e+02 3.44366e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61813e+04 -2.61482e+03 -2.58923e+05 6.59189e+02 -1.44380e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58699e+04 -8.85100e+04 1.52394e+06 2.99048e+02 -1.15719e+02 Constr. rmsd 3.04922e-06 DD step 42346999 vol min/aver 0.315 load imb.: force 14.9% pme mesh/force 1.076 Step Time 42347000 84694.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53580e+03 2.40449e+04 1.78550e+04 1.65808e+02 3.38467e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61692e+04 -2.46075e+03 -2.59547e+05 6.57150e+02 -1.45195e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52882e+04 -8.99069e+04 1.52402e+06 2.95934e+02 -5.81437e+01 Constr. rmsd 2.97286e-06 DD step 42347999 vol min/aver 0.327 load imb.: force 11.1% pme mesh/force 1.074 Step Time 42348000 84696.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43473e+03 2.44846e+04 1.79522e+04 1.80271e+02 3.40330e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62340e+04 -1.92334e+03 -2.60347e+05 6.32161e+02 -1.44949e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51336e+04 -8.98151e+04 1.52403e+06 2.95107e+02 -8.19403e+01 Constr. rmsd 2.96855e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42348999 vol min/aver 0.335! load imb.: force 14.1% pme mesh/force 1.077 Step Time 42349000 84698.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61287e+03 2.41838e+04 1.80333e+04 2.14725e+02 3.38994e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63111e+04 -2.45758e+03 -2.59123e+05 6.18723e+02 -1.44217e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47819e+04 -8.94346e+04 1.52393e+06 2.93224e+02 9.24420e+01 Constr. rmsd 2.96384e-06 DD step 42349999 vol min/aver 0.334 load imb.: force 14.3% pme mesh/force 1.075 Step Time 42350000 84700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55060e+03 2.44658e+04 1.80221e+04 2.38477e+02 3.53477e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61755e+04 -2.77847e+03 -2.58893e+05 5.94980e+02 -1.44089e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56322e+04 -8.84567e+04 1.52398e+06 2.97776e+02 2.79526e+02 Constr. rmsd 3.06562e-06 DD step 42350999 vol min/aver 0.314 load imb.: force 9.7% pme mesh/force 1.118 Step Time 42351000 84702.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54514e+03 2.48778e+04 1.76891e+04 2.23727e+02 3.48209e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63105e+04 -1.91820e+03 -2.59674e+05 6.33343e+02 -1.43831e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54921e+04 -8.83387e+04 1.52400e+06 2.97026e+02 -9.38679e+01 Constr. rmsd 3.00357e-06 DD step 42351999 vol min/aver 0.351 load imb.: force 8.4% pme mesh/force 1.084 Step Time 42352000 84704.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44882e+03 2.42867e+04 1.80331e+04 1.80647e+02 3.54351e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63579e+04 -2.24943e+03 -2.59487e+05 6.55362e+02 -1.44230e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55068e+04 -8.87234e+04 1.52420e+06 2.97104e+02 3.41819e+02 Constr. rmsd 3.07852e-06 DD step 42352999 vol min/aver 0.355 load imb.: force 9.9% pme mesh/force 1.071 Step Time 42353000 84706.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47358e+03 2.44346e+04 1.78251e+04 2.07821e+02 3.37265e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63579e+04 -3.45340e+03 -2.57974e+05 6.13931e+02 -1.44141e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62461e+04 -8.78953e+04 1.52422e+06 3.01061e+02 -3.16940e+01 Constr. rmsd 3.14837e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 42353999 vol min/aver 0.342! load imb.: force 10.3% pme mesh/force 1.093 Step Time 42354000 84708.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47879e+03 2.45137e+04 1.78159e+04 2.24725e+02 3.36143e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63702e+04 -3.07510e+03 -2.59090e+05 6.04207e+02 -1.44796e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52334e+04 -8.95630e+04 1.52423e+06 2.95641e+02 5.19880e+01 Constr. rmsd 3.01860e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42354999 vol min/aver 0.346! load imb.: force 8.9% pme mesh/force 1.102 Step Time 42355000 84710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64353e+03 2.42054e+04 1.78304e+04 2.13895e+02 3.45630e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64088e+04 -2.95041e+03 -2.58553e+05 6.15807e+02 -1.44129e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47452e+04 -8.93835e+04 1.52418e+06 2.93028e+02 -3.24520e+02 Constr. rmsd 3.06860e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42355999 vol min/aver 0.348! load imb.: force 9.7% pme mesh/force 1.101 Step Time 42356000 84712.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47126e+03 2.43866e+04 1.77853e+04 1.93226e+02 3.40887e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61864e+04 -1.90949e+03 -2.59576e+05 6.42402e+02 -1.44411e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47524e+04 -8.96585e+04 1.52422e+06 2.93066e+02 2.09516e+01 Constr. rmsd 2.89418e-06 DD step 42356999 vol min/aver 0.354 load imb.: force 11.8% pme mesh/force 1.087 Step Time 42357000 84714.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51681e+03 2.37679e+04 1.79583e+04 1.70887e+02 3.37692e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62834e+04 -2.56647e+03 -2.59338e+05 5.98170e+02 -1.45232e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44655e+04 -9.07666e+04 1.52428e+06 2.91531e+02 -3.15655e+02 Constr. rmsd 2.86760e-06 DD step 42357999 vol min/aver 0.355 load imb.: force 10.2% pme mesh/force 1.084 Step Time 42358000 84716.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48592e+03 2.38992e+04 1.77312e+04 1.89798e+02 3.41368e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63793e+04 -1.95453e+03 -2.60030e+05 5.97055e+02 -1.45288e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50772e+04 -9.02113e+04 1.52429e+06 2.94805e+02 9.76705e+01 Constr. rmsd 2.97103e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42358999 vol min/aver 0.376! load imb.: force 9.2% pme mesh/force 1.059 Step Time 42359000 84718.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52577e+03 2.41373e+04 1.77985e+04 1.90761e+02 3.49218e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64091e+04 -2.63630e+03 -2.59652e+05 6.23098e+02 -1.45111e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57363e+04 -8.93751e+04 1.52432e+06 2.98333e+02 -4.38887e+02 Constr. rmsd 2.91025e-06 DD step 42359999 vol min/aver 0.372 load imb.: force 12.2% pme mesh/force 1.067 Step Time 42360000 84720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53806e+03 2.43273e+04 1.78347e+04 2.44539e+02 3.35242e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62241e+04 -2.60759e+03 -2.58928e+05 5.93373e+02 -1.44422e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54042e+04 -8.90173e+04 1.52436e+06 2.96555e+02 4.30971e+01 Constr. rmsd 2.97481e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42360999 vol min/aver 0.362! load imb.: force 8.7% pme mesh/force 1.085 Step Time 42361000 84722.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46148e+03 2.39533e+04 1.76616e+04 1.80790e+02 3.50165e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63133e+04 -2.10722e+03 -2.59715e+05 6.14650e+02 -1.45135e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64620e+04 -8.86734e+04 1.52438e+06 3.02217e+02 2.64117e+02 Constr. rmsd 3.06072e-06 DD step 42361999 vol min/aver 0.348 load imb.: force 9.6% pme mesh/force 1.059 Step Time 42362000 84724.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55409e+03 2.45282e+04 1.76977e+04 1.67450e+02 3.50125e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65105e+04 -1.46916e+03 -2.60077e+05 6.08856e+02 -1.43978e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56743e+04 -8.83034e+04 1.52454e+06 2.98001e+02 1.04001e+03 Constr. rmsd 2.99624e-06 DD step 42362999 vol min/aver 0.358 load imb.: force 12.7% pme mesh/force 1.065 Step Time 42363000 84726.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60478e+03 2.45130e+04 1.80603e+04 2.28064e+02 3.45643e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63000e+04 -2.14207e+03 -2.59528e+05 5.88890e+02 -1.43919e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53253e+04 -8.85934e+04 1.52465e+06 2.96133e+02 3.96215e+02 Constr. rmsd 3.01517e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42363999 vol min/aver 0.345! load imb.: force 10.1% pme mesh/force 1.041 Step Time 42364000 84728.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44813e+03 2.50917e+04 1.77695e+04 1.80483e+02 3.33047e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62485e+04 -2.43225e+03 -2.59001e+05 6.39607e+02 -1.43725e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56840e+04 -8.80411e+04 1.52461e+06 2.98053e+02 2.06704e+02 Constr. rmsd 2.99528e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42364999 vol min/aver 0.335! load imb.: force 10.8% pme mesh/force 1.057 Step Time 42365000 84730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50346e+03 2.44719e+04 1.78028e+04 1.64621e+02 3.39070e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61411e+04 -1.87761e+03 -2.59605e+05 5.93631e+02 -1.44415e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55112e+04 -8.89036e+04 1.52460e+06 2.97128e+02 2.35767e+02 Constr. rmsd 3.02725e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42365999 vol min/aver 0.329! load imb.: force 9.4% pme mesh/force 1.101 Step Time 42366000 84732.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52739e+03 2.41081e+04 1.79186e+04 1.60707e+02 3.47317e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63204e+04 -2.43357e+03 -2.59730e+05 6.21935e+02 -1.45033e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53173e+04 -8.97156e+04 1.52473e+06 2.96090e+02 -5.61397e+01 Constr. rmsd 3.08748e-06 DD step 42366999 vol min/aver 0.318 load imb.: force 9.6% pme mesh/force 1.049 Step Time 42367000 84734.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44967e+03 2.42086e+04 1.78022e+04 1.72473e+02 3.45263e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61313e+04 -2.54022e+03 -2.59448e+05 6.34620e+02 -1.45137e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47751e+04 -9.03615e+04 1.52472e+06 2.93188e+02 7.08483e+02 Constr. rmsd 3.03499e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42367999 vol min/aver 0.324! load imb.: force 11.3% pme mesh/force 1.089 Step Time 42368000 84736.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23816e+03 2.43289e+04 1.79124e+04 1.56674e+02 3.55693e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64265e+04 -2.16245e+03 -2.59769e+05 6.14476e+02 -1.44698e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55431e+04 -8.91546e+04 1.52481e+06 2.97299e+02 6.38839e+02 Constr. rmsd 3.01963e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42368999 vol min/aver 0.331! load imb.: force 9.9% pme mesh/force 1.084 Step Time 42369000 84738.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55178e+03 2.42745e+04 1.78640e+04 1.46023e+02 3.45837e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61505e+04 -2.23554e+03 -2.59340e+05 5.94471e+02 -1.44536e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60975e+04 -8.84385e+04 1.52483e+06 3.00266e+02 1.82634e+02 Constr. rmsd 3.16125e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42369999 vol min/aver 0.317! load imb.: force 10.2% pme mesh/force 1.069 Step Time 42370000 84740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40137e+03 2.44492e+04 1.80993e+04 1.64059e+02 3.43075e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58594e+04 -2.40587e+03 -2.59076e+05 5.83313e+02 -1.44495e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51840e+04 -8.93109e+04 1.52499e+06 2.95376e+02 3.92499e+02 Constr. rmsd 2.89764e-06 DD step 42370999 vol min/aver 0.338 load imb.: force 10.1% pme mesh/force 1.070 Step Time 42371000 84742.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41140e+03 2.48781e+04 1.79442e+04 1.63195e+02 3.45521e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59362e+04 -2.66379e+03 -2.58518e+05 6.17913e+02 -1.43776e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50281e+04 -8.87476e+04 1.52493e+06 2.94542e+02 -7.27679e+01 Constr. rmsd 2.99582e-06 DD step 42371999 vol min/aver 0.322 load imb.: force 12.9% pme mesh/force 1.064 Step Time 42372000 84744.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42807e+03 2.45355e+04 1.77460e+04 1.93345e+02 3.49994e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62919e+04 -2.55052e+03 -2.58925e+05 5.77831e+02 -1.44202e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47673e+04 -8.94352e+04 1.52465e+06 2.93146e+02 -2.64440e+02 Constr. rmsd 3.15090e-06 DD step 42372999 vol min/aver 0.359 load imb.: force 10.0% pme mesh/force 1.041 Step Time 42373000 84746.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42930e+03 2.43390e+04 1.77793e+04 2.32192e+02 3.47129e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63085e+04 -1.94965e+03 -2.60148e+05 6.38305e+02 -1.44900e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49488e+04 -8.99507e+04 1.52486e+06 2.94118e+02 2.68382e+02 Constr. rmsd 3.02891e-06 DD step 42373999 vol min/aver 0.373 load imb.: force 8.9% pme mesh/force 1.092 Step Time 42374000 84748.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54894e+03 2.41023e+04 1.78998e+04 1.91763e+02 3.42911e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61394e+04 -2.18940e+03 -2.59853e+05 6.44363e+02 -1.45086e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44754e+04 -9.06109e+04 1.52493e+06 2.91584e+02 8.68546e+01 Constr. rmsd 2.82372e-06 DD step 42374999 vol min/aver 0.356 load imb.: force 10.9% pme mesh/force 1.095 Step Time 42375000 84750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55821e+03 2.39035e+04 1.78327e+04 1.66474e+02 3.64596e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62819e+04 -2.24561e+03 -2.59913e+05 6.16005e+02 -1.45153e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56806e+04 -8.94729e+04 1.52485e+06 2.98034e+02 4.36989e+02 Constr. rmsd 3.06703e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42375999 vol min/aver 0.351! load imb.: force 8.5% pme mesh/force 1.077 Step Time 42376000 84752.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53397e+03 2.44044e+04 1.81186e+04 2.06349e+02 3.54070e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60084e+04 -2.69154e+03 -2.58305e+05 6.37801e+02 -1.43547e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53756e+04 -8.81712e+04 1.52490e+06 2.96402e+02 2.14932e+02 Constr. rmsd 3.03248e-06 DD step 42376999 vol min/aver 0.363 load imb.: force 11.0% pme mesh/force 1.103 Step Time 42377000 84754.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61281e+03 2.44525e+04 1.78510e+04 1.76061e+02 3.41460e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62246e+04 -1.96622e+03 -2.59285e+05 5.96818e+02 -1.43923e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50143e+04 -8.89085e+04 1.52470e+06 2.94468e+02 -1.68616e+02 Constr. rmsd 3.04169e-06 DD step 42377999 vol min/aver 0.343 load imb.: force 10.0% pme mesh/force 1.072 Step Time 42378000 84756.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45256e+03 2.45600e+04 1.78436e+04 2.39552e+02 3.54013e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62425e+04 -2.11295e+03 -2.58973e+05 6.24144e+02 -1.43584e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50027e+04 -8.85811e+04 1.52482e+06 2.94406e+02 1.37924e+02 Constr. rmsd 2.98005e-06 DD step 42378999 vol min/aver 0.352 load imb.: force 9.7% pme mesh/force 1.089 Step Time 42379000 84758.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47286e+03 2.42519e+04 1.79277e+04 2.26020e+02 3.51578e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60147e+04 -2.94521e+03 -2.58038e+05 6.72744e+02 -1.43902e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58878e+04 -8.80142e+04 1.52494e+06 2.99144e+02 2.10295e+02 Constr. rmsd 2.97862e-06 DD step 42379999 vol min/aver 0.353 load imb.: force 10.7% pme mesh/force 1.044 Step Time 42380000 84760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39833e+03 2.38251e+04 1.79472e+04 2.18279e+02 3.49919e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61697e+04 -1.81574e+03 -2.59568e+05 6.61955e+02 -1.44664e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53960e+04 -8.92682e+04 1.52502e+06 2.96511e+02 1.57791e+02 Constr. rmsd 3.07395e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42380999 vol min/aver 0.350! load imb.: force 14.1% pme mesh/force 1.032 Step Time 42381000 84762.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53327e+03 2.44594e+04 1.77397e+04 1.58682e+02 3.39231e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61655e+04 -1.83865e+03 -2.59355e+05 6.79190e+02 -1.44066e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50473e+04 -8.90184e+04 1.52509e+06 2.94645e+02 3.66248e+01 Constr. rmsd 3.00559e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42381999 vol min/aver 0.354! load imb.: force 12.3% pme mesh/force 1.071 Step Time 42382000 84764.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47500e+03 2.38220e+04 1.78031e+04 2.08087e+02 3.57264e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64214e+04 -2.39413e+03 -2.59711e+05 6.04883e+02 -1.45198e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61782e+04 -8.90198e+04 1.52523e+06 3.00698e+02 2.47476e+02 Constr. rmsd 3.10400e-06 DD step 42382999 vol min/aver 0.343 load imb.: force 11.1% pme mesh/force 1.041 Step Time 42383000 84766.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49707e+03 2.45734e+04 1.78497e+04 1.82018e+02 3.45119e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62825e+04 -2.00219e+03 -2.60134e+05 6.16402e+02 -1.44684e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55168e+04 -8.91675e+04 1.52532e+06 2.97158e+02 -1.11264e+02 Constr. rmsd 3.10713e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 42383999 vol min/aver 0.345! load imb.: force 10.4% pme mesh/force 1.083 Step Time 42384000 84768.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54301e+03 2.46997e+04 1.78683e+04 1.98154e+02 3.33693e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58994e+04 -2.05164e+03 -2.59837e+05 6.38951e+02 -1.44704e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60958e+04 -8.86083e+04 1.52526e+06 3.00257e+02 -1.38891e+02 Constr. rmsd 3.06115e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42384999 vol min/aver 0.358! load imb.: force 9.0% pme mesh/force 1.076 Step Time 42385000 84770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33572e+03 2.43987e+04 1.76612e+04 1.69277e+02 3.46169e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62293e+04 -2.50741e+03 -2.59154e+05 6.09629e+02 -1.44796e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51510e+04 -8.96453e+04 1.52530e+06 2.95200e+02 2.57987e+01 Constr. rmsd 3.07047e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42385999 vol min/aver 0.346! load imb.: force 10.1% pme mesh/force 1.102 Step Time 42386000 84772.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64326e+03 2.41434e+04 1.77608e+04 1.88881e+02 3.43025e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63756e+04 -2.42105e+03 -2.59831e+05 6.42108e+02 -1.45068e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58823e+04 -8.91858e+04 1.52534e+06 2.99114e+02 -4.47339e+02 Constr. rmsd 3.02038e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 42386999 vol min/aver 0.351! load imb.: force 9.1% pme mesh/force 1.084 Step Time 42387000 84774.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56586e+03 2.44364e+04 1.78191e+04 1.46920e+02 3.40757e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60456e+04 -2.66874e+03 -2.59150e+05 6.28641e+02 -1.44769e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50294e+04 -8.97396e+04 1.52546e+06 2.94549e+02 -8.93272e+00 Constr. rmsd 2.94856e-06 DD step 42387999 vol min/aver 0.336 load imb.: force 9.5% pme mesh/force 1.089 Step Time 42388000 84776.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54342e+03 2.46057e+04 1.79229e+04 1.90853e+02 3.33527e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60448e+04 -2.21133e+03 -2.59796e+05 6.36457e+02 -1.44728e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50990e+04 -8.96292e+04 1.52549e+06 2.94922e+02 7.50634e+01 Constr. rmsd 3.01414e-06 DD step 42388999 vol min/aver 0.350 load imb.: force 10.4% pme mesh/force 1.093 Step Time 42389000 84778.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48365e+03 2.42078e+04 1.76257e+04 2.09894e+02 3.41067e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60309e+04 -1.96060e+03 -2.59892e+05 6.44362e+02 -1.45240e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53169e+04 -8.99228e+04 1.52553e+06 2.96088e+02 4.44239e+02 Constr. rmsd 3.04912e-06 DD step 42389999 vol min/aver 0.344 load imb.: force 13.3% pme mesh/force 1.085 Step Time 42390000 84780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46083e+03 2.42985e+04 1.79228e+04 2.16015e+02 3.47990e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59140e+04 -2.52230e+03 -2.59285e+05 6.18564e+02 -1.44897e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52681e+04 -8.96288e+04 1.52567e+06 2.95826e+02 -1.28676e+02 Constr. rmsd 2.98507e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42390999 vol min/aver 0.334! load imb.: force 11.6% pme mesh/force 1.074 Step Time 42391000 84782.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65077e+03 2.43591e+04 1.79179e+04 2.01539e+02 3.36819e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61393e+04 -2.56268e+03 -2.59437e+05 6.29865e+02 -1.44733e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48337e+04 -8.98993e+04 1.52565e+06 2.93501e+02 -8.91752e+00 Constr. rmsd 2.98549e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42391999 vol min/aver 0.372! load imb.: force 13.3% pme mesh/force 1.047 Step Time 42392000 84784.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41357e+03 2.40120e+04 1.78777e+04 2.06285e+02 3.40777e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59542e+04 -2.64538e+03 -2.58296e+05 6.57532e+02 -1.44413e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45115e+04 -8.99013e+04 1.52554e+06 2.91777e+02 -1.05697e+00 Constr. rmsd 3.15120e-06 DD step 42392999 vol min/aver 0.367 load imb.: force 9.3% pme mesh/force 1.093 Step Time 42393000 84786.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40943e+03 2.44408e+04 1.77156e+04 1.86347e+02 3.44072e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59829e+04 -1.80363e+03 -2.59250e+05 6.43461e+02 -1.44234e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54862e+04 -8.87480e+04 1.52544e+06 2.96994e+02 5.90746e+02 Constr. rmsd 3.11378e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 42393999 vol min/aver 0.348! load imb.: force 11.4% pme mesh/force 1.077 Step Time 42394000 84788.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46505e+03 2.46912e+04 1.78375e+04 1.72416e+02 3.41091e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58768e+04 -3.16443e+03 -2.57313e+05 6.21448e+02 -1.43402e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49006e+04 -8.85017e+04 1.52541e+06 2.93860e+02 -3.62828e+02 Constr. rmsd 3.01311e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 42394999 vol min/aver 0.335! load imb.: force 10.8% pme mesh/force 1.074 Step Time 42395000 84790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66326e+03 2.41597e+04 1.76713e+04 2.14422e+02 3.39831e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59390e+04 -1.87138e+03 -2.59635e+05 5.86031e+02 -1.44875e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49945e+04 -8.98802e+04 1.52557e+06 2.94362e+02 2.33378e+02 Constr. rmsd 2.97132e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42395999 vol min/aver 0.357! load imb.: force 11.1% pme mesh/force 1.092 Step Time 42396000 84792.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40991e+03 2.40967e+04 1.80749e+04 1.83126e+02 3.44732e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60572e+04 -1.89918e+03 -2.58740e+05 6.36010e+02 -1.43734e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58833e+04 -8.78508e+04 1.52546e+06 2.99120e+02 2.72971e+02 Constr. rmsd 3.09283e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42396999 vol min/aver 0.316! load imb.: force 11.1% pme mesh/force 1.099 Step Time 42397000 84794.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65456e+03 2.49041e+04 1.79926e+04 2.18366e+02 3.42991e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57219e+04 -2.53380e+03 -2.57746e+05 5.78698e+02 -1.42780e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53606e+04 -8.74193e+04 1.52561e+06 2.96322e+02 -3.82574e+02 Constr. rmsd 2.95512e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42397999 vol min/aver 0.333! load imb.: force 9.1% pme mesh/force 1.140 Step Time 42398000 84796.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55015e+03 2.46352e+04 1.79018e+04 1.46519e+02 3.47754e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55497e+04 -2.71854e+03 -2.58420e+05 6.27261e+02 -1.44250e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58311e+04 -8.84191e+04 1.52563e+06 2.98840e+02 -1.93577e+02 Constr. rmsd 3.01509e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42398999 vol min/aver 0.322! load imb.: force 12.0% pme mesh/force 1.088 Step Time 42399000 84798.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55737e+03 2.44018e+04 1.79219e+04 2.07513e+02 3.40479e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55633e+04 -2.88941e+03 -2.57368e+05 6.59227e+02 -1.43541e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55107e+04 -8.80308e+04 1.52557e+06 2.97125e+02 4.97616e+00 Constr. rmsd 3.05032e-06 DD step 42399999 vol min/aver 0.309 load imb.: force 8.9% pme mesh/force 1.119 Step Time 42400000 84800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54280e+03 2.42953e+04 1.77461e+04 1.77871e+02 3.46766e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58522e+04 -1.82337e+03 -2.59587e+05 6.41747e+02 -1.44687e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52699e+04 -8.94172e+04 1.52549e+06 2.95836e+02 1.51644e+02 Constr. rmsd 2.97102e-06 DD step 42400999 vol min/aver 0.328 load imb.: force 10.2% pme mesh/force 1.076 Step Time 42401000 84802.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52548e+03 2.40370e+04 1.78094e+04 1.93947e+02 3.52676e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58992e+04 -1.70926e+03 -2.59076e+05 5.61930e+02 -1.44232e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50615e+04 -8.91700e+04 1.52552e+06 2.94721e+02 -1.28415e+02 Constr. rmsd 3.13306e-06 DD step 42401999 vol min/aver 0.336 load imb.: force 14.5% pme mesh/force 1.107 Step Time 42402000 84804.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44949e+03 2.41582e+04 1.79423e+04 1.72740e+02 3.42168e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58614e+04 -2.06404e+03 -2.59123e+05 6.68729e+02 -1.44513e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53982e+04 -8.91146e+04 1.52564e+06 2.96523e+02 2.44846e+02 Constr. rmsd 3.09784e-06 DD step 42402999 vol min/aver 0.342 load imb.: force 9.9% pme mesh/force 1.127 Step Time 42403000 84806.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45511e+03 2.43808e+04 1.78267e+04 1.90303e+02 3.49150e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58239e+04 -2.11256e+03 -2.58965e+05 6.48887e+02 -1.44260e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56394e+04 -8.86205e+04 1.52578e+06 2.97814e+02 3.29759e+02 Constr. rmsd 2.91018e-06 DD step 42403999 vol min/aver 0.305 load imb.: force 11.7% pme mesh/force 1.104 Step Time 42404000 84808.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43215e+03 2.46482e+04 1.78664e+04 1.66837e+02 3.33527e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56387e+04 -2.19104e+03 -2.58891e+05 6.56079e+02 -1.44339e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47277e+04 -8.96109e+04 1.52595e+06 2.92934e+02 4.12410e+01 Constr. rmsd 2.95197e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42404999 vol min/aver 0.344! load imb.: force 8.7% pme mesh/force 1.101 Step Time 42405000 84810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42514e+03 2.42554e+04 1.80854e+04 1.75604e+02 3.38518e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59021e+04 -2.17437e+03 -2.59330e+05 6.47647e+02 -1.44628e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56970e+04 -8.89307e+04 1.52595e+06 2.98122e+02 -1.71618e+02 Constr. rmsd 2.97803e-06 DD step 42405999 vol min/aver 0.289 load imb.: force 13.0% pme mesh/force 1.084 Step Time 42406000 84812.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43521e+03 2.44044e+04 1.78833e+04 1.95186e+02 3.46313e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56295e+04 -2.00125e+03 -2.59064e+05 6.19002e+02 -1.44436e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52558e+04 -8.91801e+04 1.52605e+06 2.95761e+02 -2.49476e+02 Constr. rmsd 3.01667e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42406999 vol min/aver 0.302! load imb.: force 7.6% pme mesh/force 1.091 Step Time 42407000 84814.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56147e+03 2.42779e+04 1.78624e+04 2.22524e+02 3.40272e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61241e+04 -2.37391e+03 -2.59937e+05 6.99146e+02 -1.45161e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51200e+04 -9.00407e+04 1.52626e+06 2.95034e+02 -1.01060e+02 Constr. rmsd 2.99038e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42407999 vol min/aver 0.309! load imb.: force 8.5% pme mesh/force 1.143 Step Time 42408000 84816.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53647e+03 2.40383e+04 1.79788e+04 1.90347e+02 3.37830e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59022e+04 -2.18779e+03 -2.60003e+05 5.85138e+02 -1.45581e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45699e+04 -9.10110e+04 1.52632e+06 2.92090e+02 -1.12035e+02 Constr. rmsd 2.95561e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42408999 vol min/aver 0.302! load imb.: force 14.5% pme mesh/force 1.075 Step Time 42409000 84818.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35072e+03 2.42169e+04 1.78315e+04 1.96437e+02 3.38571e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60497e+04 -2.15734e+03 -2.60322e+05 6.17410e+02 -1.45831e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50860e+04 -9.07450e+04 1.52637e+06 2.94852e+02 -3.62826e+02 Constr. rmsd 2.96773e-06 DD step 42409999 vol min/aver 0.294 load imb.: force 8.5% pme mesh/force 1.091 Step Time 42410000 84820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67584e+03 2.42610e+04 1.80122e+04 1.48672e+02 3.44623e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59716e+04 -2.22030e+03 -2.60225e+05 6.00019e+02 -1.45329e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48310e+04 -9.04982e+04 1.52634e+06 2.93487e+02 -1.55865e+00 Constr. rmsd 2.98187e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42410999 vol min/aver 0.305! load imb.: force 10.1% pme mesh/force 1.090 Step Time 42411000 84822.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36906e+03 2.39509e+04 1.78147e+04 1.76248e+02 3.45801e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62162e+04 -2.47092e+03 -2.59822e+05 6.39370e+02 -1.45668e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47562e+04 -9.09121e+04 1.52630e+06 2.93087e+02 1.70245e+02 Constr. rmsd 2.94959e-06 DD step 42411999 vol min/aver 0.314 load imb.: force 9.0% pme mesh/force 1.110 Step Time 42412000 84824.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46058e+03 2.41161e+04 1.78216e+04 1.89304e+02 3.56777e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60523e+04 -2.10416e+03 -2.59984e+05 6.20843e+02 -1.45260e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53719e+04 -8.98880e+04 1.52625e+06 2.96382e+02 1.75292e+02 Constr. rmsd 3.02246e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42412999 vol min/aver 0.299! load imb.: force 9.1% pme mesh/force 1.113 Step Time 42413000 84826.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53397e+03 2.43593e+04 1.78878e+04 1.81635e+02 3.35621e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60390e+04 -2.12433e+03 -2.59584e+05 6.50668e+02 -1.44700e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51782e+04 -8.95219e+04 1.52630e+06 2.95345e+02 3.54997e+01 Constr. rmsd 2.90468e-06 DD step 42413999 vol min/aver 0.322 load imb.: force 12.6% pme mesh/force 1.098 Step Time 42414000 84828.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62056e+03 2.46364e+04 1.76723e+04 1.81070e+02 3.42960e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61867e+04 -2.16175e+03 -2.59035e+05 6.39647e+02 -1.43831e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55918e+04 -8.82391e+04 1.52640e+06 2.97559e+02 3.61110e+02 Constr. rmsd 2.98761e-06 DD step 42414999 vol min/aver 0.321 load imb.: force 11.5% pme mesh/force 1.033 Step Time 42415000 84830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53724e+03 2.43269e+04 1.76296e+04 1.97452e+02 3.38572e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59117e+04 -2.64865e+03 -2.58874e+05 5.84908e+02 -1.44949e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51933e+04 -8.97555e+04 1.52630e+06 2.95426e+02 -1.88145e+02 Constr. rmsd 2.98551e-06 DD step 42415999 vol min/aver 0.320 load imb.: force 10.3% pme mesh/force 1.047 Step Time 42416000 84832.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47016e+03 2.41942e+04 1.78373e+04 2.05015e+02 3.51643e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61416e+04 -2.19094e+03 -2.59756e+05 6.04902e+02 -1.44978e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52016e+04 -8.97761e+04 1.52632e+06 2.95471e+02 -7.79367e+00 Constr. rmsd 3.05699e-06 DD step 42416999 vol min/aver 0.309 load imb.: force 9.8% pme mesh/force 1.054 Step Time 42417000 84834.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38735e+03 2.39023e+04 1.78451e+04 1.66051e+02 3.45805e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64588e+04 -2.56927e+03 -2.59954e+05 6.26156e+02 -1.45679e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51969e+04 -9.04826e+04 1.52646e+06 2.95445e+02 -8.92188e+01 Constr. rmsd 3.01452e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42417999 vol min/aver 0.321! load imb.: force 11.2% pme mesh/force 1.030 Step Time 42418000 84836.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38406e+03 2.41802e+04 1.77888e+04 2.00198e+02 3.40352e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63478e+04 -2.18875e+03 -2.59490e+05 6.11889e+02 -1.44763e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44504e+04 -9.03124e+04 1.52637e+06 2.91450e+02 2.35342e+02 Constr. rmsd 2.95509e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42418999 vol min/aver 0.312! load imb.: force 11.8% pme mesh/force 1.074 Step Time 42419000 84838.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35365e+03 2.46300e+04 1.79730e+04 1.68591e+02 3.48494e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64270e+04 -2.70862e+03 -2.59632e+05 6.53746e+02 -1.44650e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50911e+04 -8.95589e+04 1.52655e+06 2.94879e+02 -2.30026e+02 Constr. rmsd 2.90478e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42419999 vol min/aver 0.336! load imb.: force 8.1% pme mesh/force 1.066 Step Time 42420000 84840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63355e+03 2.41054e+04 1.77466e+04 1.75492e+02 3.47500e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62685e+04 -2.57708e+03 -2.59093e+05 6.58626e+02 -1.44607e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52821e+04 -8.93248e+04 1.52659e+06 2.95901e+02 -1.10512e+02 Constr. rmsd 3.00177e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42420999 vol min/aver 0.358! load imb.: force 10.4% pme mesh/force 1.071 Step Time 42421000 84842.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51329e+03 2.46355e+04 1.77850e+04 1.57426e+02 3.38033e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63584e+04 -2.31360e+03 -2.59853e+05 6.22791e+02 -1.44714e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46899e+04 -9.00244e+04 1.52646e+06 2.92732e+02 -3.51702e+02 Constr. rmsd 2.97779e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42421999 vol min/aver 0.360! load imb.: force 11.4% pme mesh/force 1.055 Step Time 42422000 84844.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30649e+03 2.45053e+04 1.76727e+04 1.96395e+02 3.38661e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62569e+04 -2.08443e+03 -2.60194e+05 6.00754e+02 -1.45353e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53745e+04 -8.99786e+04 1.52647e+06 2.96396e+02 -2.00662e+02 Constr. rmsd 3.05958e-06 DD step 42422999 vol min/aver 0.378 load imb.: force 15.0% pme mesh/force 1.083 Step Time 42423000 84846.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48213e+03 2.40098e+04 1.78828e+04 1.86178e+02 3.45922e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63021e+04 -1.96768e+03 -2.59700e+05 6.39049e+02 -1.44706e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51005e+04 -8.96057e+04 1.52642e+06 2.94930e+02 -1.23309e+01 Constr. rmsd 2.96242e-06 DD step 42423999 vol min/aver 0.366 load imb.: force 11.3% pme mesh/force 1.064 Step Time 42424000 84848.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51069e+03 2.45918e+04 1.79070e+04 1.64613e+02 3.49501e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63278e+04 -1.99592e+03 -2.58924e+05 6.25215e+02 -1.43298e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58293e+04 -8.74687e+04 1.52644e+06 2.98830e+02 1.11456e+02 Constr. rmsd 3.07812e-06 DD step 42424999 vol min/aver 0.363 load imb.: force 9.0% pme mesh/force 1.072 Step Time 42425000 84850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61190e+03 2.45493e+04 1.76589e+04 2.29663e+02 3.39276e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60786e+04 -2.13874e+03 -2.59108e+05 5.91607e+02 -1.44134e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57080e+04 -8.84262e+04 1.52643e+06 2.98181e+02 -7.36580e+01 Constr. rmsd 3.04303e-06 DD step 42425999 vol min/aver 0.373 load imb.: force 12.4% pme mesh/force 1.041 Step Time 42426000 84852.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56727e+03 2.45056e+04 1.78327e+04 1.59658e+02 3.35393e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61170e+04 -2.32607e+03 -2.59374e+05 6.13682e+02 -1.44550e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46859e+04 -8.98639e+04 1.52653e+06 2.92710e+02 -2.46805e+02 Constr. rmsd 2.93285e-06 DD step 42426999 vol min/aver 0.358 load imb.: force 7.5% pme mesh/force 1.091 Step Time 42427000 84854.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43759e+03 2.45614e+04 1.78886e+04 1.89046e+02 3.53074e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60449e+04 -2.56182e+03 -2.58779e+05 6.00026e+02 -1.44089e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52354e+04 -8.88532e+04 1.52676e+06 2.95651e+02 2.03676e+02 Constr. rmsd 2.90217e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42427999 vol min/aver 0.371! load imb.: force 15.8% pme mesh/force 1.070 Step Time 42428000 84856.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40650e+03 2.46299e+04 1.79219e+04 1.68294e+02 3.41233e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60986e+04 -2.73806e+03 -2.58258e+05 6.26513e+02 -1.43732e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49732e+04 -8.87587e+04 1.52682e+06 2.94248e+02 1.77275e+02 Constr. rmsd 3.06072e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42428999 vol min/aver 0.353! load imb.: force 10.8% pme mesh/force 1.147 Step Time 42429000 84858.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43656e+03 2.40908e+04 1.78518e+04 1.55513e+02 3.45943e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59723e+04 -1.97545e+03 -2.59665e+05 6.27781e+02 -1.45046e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57230e+04 -8.93235e+04 1.52686e+06 2.98261e+02 -7.02068e+01 Constr. rmsd 3.12412e-06 DD step 42429999 vol min/aver 0.347 load imb.: force 8.8% pme mesh/force 1.091 Step Time 42430000 84860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42988e+03 2.41772e+04 1.77519e+04 1.77298e+02 3.43500e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61723e+04 -1.89652e+03 -2.59854e+05 6.04579e+02 -1.45003e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50785e+04 -8.99242e+04 1.52687e+06 2.94812e+02 1.02414e+02 Constr. rmsd 2.91183e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42430999 vol min/aver 0.362! load imb.: force 12.1% pme mesh/force 1.051 Step Time 42431000 84862.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39304e+03 2.40321e+04 1.78268e+04 1.62461e+02 3.38960e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62427e+04 -2.02762e+03 -2.59785e+05 6.29398e+02 -1.45137e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52649e+04 -8.98717e+04 1.52705e+06 2.95810e+02 -1.28776e+02 Constr. rmsd 2.92289e-06 DD step 42431999 vol min/aver 0.397 load imb.: force 10.8% pme mesh/force 1.109 Step Time 42432000 84864.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50856e+03 2.38721e+04 1.79321e+04 1.69170e+02 3.43532e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64941e+04 -1.76092e+03 -2.60171e+05 6.02259e+02 -1.44918e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46173e+04 -9.03009e+04 1.52708e+06 2.92343e+02 -7.79095e+01 Constr. rmsd 2.99164e-06 DD step 42432999 vol min/aver 0.400 load imb.: force 12.2% pme mesh/force 1.104 Step Time 42433000 84866.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53654e+03 2.40952e+04 1.77559e+04 1.46617e+02 3.34770e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58400e+04 -2.57897e+03 -2.59536e+05 6.15662e+02 -1.45777e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50846e+04 -9.06926e+04 1.52710e+06 2.94845e+02 -3.81511e+02 Constr. rmsd 2.94994e-06 DD step 42433999 vol min/aver 0.376 load imb.: force 9.0% pme mesh/force 1.086 Step Time 42434000 84868.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52455e+03 2.42537e+04 1.79163e+04 2.29209e+02 3.35848e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60769e+04 -2.94741e+03 -2.58957e+05 6.41037e+02 -1.44905e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45813e+04 -9.03232e+04 1.52713e+06 2.92151e+02 -4.87370e+02 Constr. rmsd 3.02547e-06 DD step 42434999 vol min/aver 0.371 load imb.: force 11.3% pme mesh/force 1.054 Step Time 42435000 84870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55364e+03 2.42928e+04 1.78231e+04 1.92885e+02 3.47554e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60973e+04 -2.40713e+03 -2.59575e+05 5.94952e+02 -1.44952e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48950e+04 -9.00569e+04 1.52722e+06 2.93829e+02 3.07463e+02 Constr. rmsd 3.04054e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42435999 vol min/aver 0.354! load imb.: force 10.5% pme mesh/force 1.054 Step Time 42436000 84872.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37981e+03 2.44605e+04 1.78789e+04 2.08656e+02 3.36594e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63028e+04 -2.77462e+03 -2.59901e+05 6.25874e+02 -1.45453e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49993e+04 -9.04535e+04 1.52710e+06 2.94388e+02 -6.24481e+02 Constr. rmsd 2.93141e-06 DD step 42436999 vol min/aver 0.376 load imb.: force 12.0% pme mesh/force 1.083 Step Time 42437000 84874.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44655e+03 2.42928e+04 1.78998e+04 1.73998e+02 3.43709e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59793e+04 -2.09946e+03 -2.59473e+05 6.59380e+02 -1.44683e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49714e+04 -8.97120e+04 1.52718e+06 2.94239e+02 -3.05435e+01 Constr. rmsd 2.99552e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42437999 vol min/aver 0.365! load imb.: force 8.5% pme mesh/force 1.079 Step Time 42438000 84876.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45650e+03 2.45821e+04 1.78478e+04 2.04110e+02 3.48018e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63716e+04 -1.97809e+03 -2.60407e+05 6.47732e+02 -1.44795e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49737e+04 -8.98214e+04 1.52725e+06 2.94251e+02 2.04863e+02 Constr. rmsd 2.94974e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42438999 vol min/aver 0.374! load imb.: force 9.3% pme mesh/force 1.089 Step Time 42439000 84878.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55273e+03 2.41937e+04 1.77952e+04 1.59290e+02 3.42859e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63649e+04 -2.02149e+03 -2.60138e+05 6.27404e+02 -1.45038e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49678e+04 -9.00698e+04 1.52735e+06 2.94219e+02 6.96578e+01 Constr. rmsd 2.83647e-06 DD step 42439999 vol min/aver 0.353 load imb.: force 11.0% pme mesh/force 1.057 Step Time 42440000 84880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60768e+03 2.43403e+04 1.78579e+04 1.92567e+02 3.39344e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63933e+04 -1.84407e+03 -2.60323e+05 6.47458e+02 -1.44734e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55779e+04 -8.91561e+04 1.52724e+06 2.97485e+02 -3.41866e+01 Constr. rmsd 2.95453e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42440999 vol min/aver 0.355! load imb.: force 10.8% pme mesh/force 1.088 Step Time 42441000 84882.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43480e+03 2.45654e+04 1.78608e+04 1.69349e+02 3.44961e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62368e+04 -2.27973e+03 -2.59135e+05 6.23251e+02 -1.44075e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55154e+04 -8.85595e+04 1.52715e+06 2.97150e+02 -1.41606e+02 Constr. rmsd 3.07529e-06 DD step 42441999 vol min/aver 0.356 load imb.: force 12.5% pme mesh/force 1.075 Step Time 42442000 84884.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35138e+03 2.42059e+04 1.79128e+04 2.02383e+02 3.38079e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65024e+04 -2.08737e+03 -2.59698e+05 6.53221e+02 -1.44577e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51303e+04 -8.94467e+04 1.52714e+06 2.95089e+02 -3.01411e+02 Constr. rmsd 3.00768e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42442999 vol min/aver 0.358! load imb.: force 10.8% pme mesh/force 1.051 Step Time 42443000 84886.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56883e+03 2.39466e+04 1.77485e+04 1.73762e+02 3.38223e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62534e+04 -2.75245e+03 -2.58719e+05 6.21134e+02 -1.44777e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47436e+04 -9.00337e+04 1.52727e+06 2.93019e+02 -3.86608e+02 Constr. rmsd 2.90723e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42443999 vol min/aver 0.355! load imb.: force 9.5% pme mesh/force 1.089 Step Time 42444000 84888.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41012e+03 2.35597e+04 1.78179e+04 1.98003e+02 3.39344e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64665e+04 -2.69522e+03 -2.59227e+05 6.07802e+02 -1.45469e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46453e+04 -9.08238e+04 1.52727e+06 2.92493e+02 -5.89654e+02 Constr. rmsd 2.89621e-06 DD step 42444999 vol min/aver 0.366 load imb.: force 10.0% pme mesh/force 1.056 Step Time 42445000 84890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53327e+03 2.38667e+04 1.79437e+04 1.86997e+02 3.47412e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62630e+04 -2.40977e+03 -2.59605e+05 6.14451e+02 -1.45132e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50717e+04 -9.00606e+04 1.52744e+06 2.94775e+02 2.01049e+01 Constr. rmsd 2.98063e-06 DD step 42445999 vol min/aver 0.353 load imb.: force 10.4% pme mesh/force 1.062 Step Time 42446000 84892.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36390e+03 2.41237e+04 1.78225e+04 1.71097e+02 3.46286e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63768e+04 -2.70652e+03 -2.59161e+05 5.99604e+02 -1.44947e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51104e+04 -8.98365e+04 1.52747e+06 2.94982e+02 1.24627e+02 Constr. rmsd 2.92516e-06 DD step 42446999 vol min/aver 0.363 load imb.: force 10.0% pme mesh/force 1.094 Step Time 42447000 84894.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38764e+03 2.41688e+04 1.78221e+04 1.76620e+02 3.37319e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63468e+04 -2.43784e+03 -2.59574e+05 6.74696e+02 -1.45062e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42954e+04 -9.07663e+04 1.52763e+06 2.90620e+02 2.21882e+02 Constr. rmsd 2.95144e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42447999 vol min/aver 0.361! load imb.: force 11.0% pme mesh/force 1.078 Step Time 42448000 84896.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53986e+03 2.44908e+04 1.77912e+04 2.27138e+02 3.44049e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61815e+04 -2.58330e+03 -2.58641e+05 6.37336e+02 -1.43916e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48282e+04 -8.90875e+04 1.52754e+06 2.93472e+02 -1.03815e+02 Constr. rmsd 2.99356e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42448999 vol min/aver 0.371! load imb.: force 10.9% pme mesh/force 1.086 Step Time 42449000 84898.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53737e+03 2.40396e+04 1.78329e+04 1.89221e+02 3.53170e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64689e+04 -2.91443e+03 -2.59355e+05 6.05122e+02 -1.45065e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59452e+04 -8.91195e+04 1.52771e+06 2.99451e+02 1.50580e+02 Constr. rmsd 3.16662e-06 DD step 42449999 vol min/aver 0.343 load imb.: force 9.3% pme mesh/force 1.081 Step Time 42450000 84900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40793e+03 2.44021e+04 1.76628e+04 1.66910e+02 3.41908e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62056e+04 -2.04074e+03 -2.59334e+05 5.99920e+02 -1.44510e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55563e+04 -8.89541e+04 1.52771e+06 2.97369e+02 1.23141e+02 Constr. rmsd 3.10535e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42450999 vol min/aver 0.339! load imb.: force 11.1% pme mesh/force 1.059 Step Time 42451000 84902.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65636e+03 2.44094e+04 1.77388e+04 1.75000e+02 3.26523e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60902e+04 -2.91237e+03 -2.58747e+05 6.19191e+02 -1.44705e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51885e+04 -8.95166e+04 1.52765e+06 2.95400e+02 -4.91008e+02 Constr. rmsd 2.97710e-06 DD step 42451999 vol min/aver 0.358 load imb.: force 8.9% pme mesh/force 1.086 Step Time 42452000 84904.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42490e+03 2.44956e+04 1.78671e+04 1.40642e+02 3.47381e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61925e+04 -2.35177e+03 -2.58885e+05 6.24147e+02 -1.44018e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51886e+04 -8.88297e+04 1.52766e+06 2.95401e+02 -1.21278e+01 Constr. rmsd 2.98699e-06 DD step 42452999 vol min/aver 0.375 load imb.: force 11.4% pme mesh/force 1.092 Step Time 42453000 84906.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47750e+03 2.40443e+04 1.77565e+04 1.74141e+02 3.36361e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60907e+04 -2.28431e+03 -2.58927e+05 6.03456e+02 -1.44701e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51310e+04 -8.95700e+04 1.52768e+06 2.95093e+02 -1.63530e+02 Constr. rmsd 2.85518e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42453999 vol min/aver 0.342! load imb.: force 11.7% pme mesh/force 1.067 Step Time 42454000 84908.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61084e+03 2.40789e+04 1.78098e+04 1.74722e+02 3.51743e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66571e+04 -2.47075e+03 -2.59474e+05 5.80934e+02 -1.44515e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59369e+04 -8.85786e+04 1.52778e+06 2.99406e+02 -1.87324e+02 Constr. rmsd 2.96446e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42454999 vol min/aver 0.353! load imb.: force 10.9% pme mesh/force 1.095 Step Time 42455000 84910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43419e+03 2.46575e+04 1.79176e+04 1.64788e+02 3.45986e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59912e+04 -2.12698e+03 -2.59050e+05 6.05171e+02 -1.43947e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51712e+04 -8.87756e+04 1.52789e+06 2.95308e+02 1.53281e+01 Constr. rmsd 2.92537e-06 DD step 42455999 vol min/aver 0.383 load imb.: force 11.9% pme mesh/force 1.101 Step Time 42456000 84912.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34959e+03 2.45420e+04 1.78780e+04 1.78158e+02 3.41170e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60818e+04 -2.88004e+03 -2.57954e+05 6.12894e+02 -1.43780e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53106e+04 -8.84691e+04 1.52779e+06 2.96054e+02 2.43052e+02 Constr. rmsd 2.97931e-06 DD step 42456999 vol min/aver 0.371 load imb.: force 14.3% pme mesh/force 1.067 Step Time 42457000 84914.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41163e+03 2.41621e+04 1.78130e+04 2.02523e+02 3.60642e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65518e+04 -1.91899e+03 -2.60116e+05 6.06963e+02 -1.44681e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58923e+04 -8.87884e+04 1.52788e+06 2.99168e+02 3.57998e+02 Constr. rmsd 3.10024e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42457999 vol min/aver 0.361! load imb.: force 11.1% pme mesh/force 1.092 Step Time 42458000 84916.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46656e+03 2.41237e+04 1.78290e+04 1.88114e+02 3.45325e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62254e+04 -2.28993e+03 -2.59384e+05 6.30308e+02 -1.44758e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52017e+04 -8.95562e+04 1.52786e+06 2.95471e+02 -5.55307e+01 Constr. rmsd 3.12937e-06 DD step 42458999 vol min/aver 0.371 load imb.: force 8.6% pme mesh/force 1.078 Step Time 42459000 84918.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59441e+03 2.41134e+04 1.78832e+04 2.19118e+02 3.42761e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60073e+04 -2.53137e+03 -2.58482e+05 6.36314e+02 -1.44132e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49836e+04 -8.91487e+04 1.52782e+06 2.94304e+02 -5.44471e+02 Constr. rmsd 2.95699e-06 DD step 42459999 vol min/aver 0.348 load imb.: force 9.3% pme mesh/force 1.107 Step Time 42460000 84920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47419e+03 2.41168e+04 1.78114e+04 1.89750e+02 3.46474e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62392e+04 -2.63802e+03 -2.58686e+05 6.45834e+02 -1.44382e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51658e+04 -8.92163e+04 1.52778e+06 2.95279e+02 -1.00950e+02 Constr. rmsd 3.01139e-06 DD step 42460999 vol min/aver 0.360 load imb.: force 9.3% pme mesh/force 1.112 Step Time 42461000 84922.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50725e+03 2.40751e+04 1.79192e+04 1.90500e+02 3.40133e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59165e+04 -2.47203e+03 -2.58429e+05 6.83060e+02 -1.44208e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59227e+04 -8.82857e+04 1.52781e+06 2.99331e+02 1.98788e+02 Constr. rmsd 3.22956e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42461999 vol min/aver 0.334! load imb.: force 12.8% pme mesh/force 1.075 Step Time 42462000 84924.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35503e+03 2.46286e+04 1.77064e+04 1.75585e+02 3.44555e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61770e+04 -1.69251e+03 -2.58853e+05 6.40282e+02 -1.43417e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.66480e+04 -8.67690e+04 1.52790e+06 3.03213e+02 4.59279e+02 Constr. rmsd 3.19373e-06 DD step 42462999 vol min/aver 0.334 load imb.: force 10.2% pme mesh/force 1.083 Step Time 42463000 84926.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53954e+03 2.46166e+04 1.78494e+04 2.18930e+02 3.41263e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60392e+04 -1.99698e+03 -2.58721e+05 6.31159e+02 -1.43410e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57963e+04 -8.76141e+04 1.52803e+06 2.98654e+02 5.34169e+01 Constr. rmsd 3.05778e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42463999 vol min/aver 0.343! load imb.: force 9.0% pme mesh/force 1.071 Step Time 42464000 84928.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45647e+03 2.45422e+04 1.79340e+04 2.06068e+02 3.38218e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62957e+04 -2.20850e+03 -2.58257e+05 6.46251e+02 -1.43003e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54765e+04 -8.75262e+04 1.52804e+06 2.96942e+02 -1.22394e+02 Constr. rmsd 2.99488e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 42464999 vol min/aver 0.347! load imb.: force 10.2% pme mesh/force 1.128 Step Time 42465000 84930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54859e+03 2.43469e+04 1.78532e+04 1.75182e+02 3.43219e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62341e+04 -2.34890e+03 -2.58390e+05 6.57469e+02 -1.43492e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55215e+04 -8.79700e+04 1.52809e+06 2.97183e+02 -1.32672e+02 Constr. rmsd 3.15258e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42465999 vol min/aver 0.337! load imb.: force 11.7% pme mesh/force 1.091 Step Time 42466000 84932.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48697e+03 2.45454e+04 1.78361e+04 1.72724e+02 3.40509e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61229e+04 -1.85456e+03 -2.59765e+05 6.40548e+02 -1.44410e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53025e+04 -8.91074e+04 1.52818e+06 2.96011e+02 1.92993e+02 Constr. rmsd 2.89016e-06 DD step 42466999 vol min/aver 0.325 load imb.: force 11.0% pme mesh/force 1.108 Step Time 42467000 84934.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47816e+03 2.45331e+04 1.76639e+04 1.68577e+02 3.39380e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62350e+04 -1.94958e+03 -2.59765e+05 6.27804e+02 -1.44614e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48257e+04 -8.97886e+04 1.52830e+06 2.93459e+02 1.98454e+02 Constr. rmsd 3.01569e-06 DD step 42467999 vol min/aver 0.363 load imb.: force 8.4% pme mesh/force 1.111 Step Time 42468000 84936.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31215e+03 2.41382e+04 1.76784e+04 1.76194e+02 3.42143e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65382e+04 -1.47127e+03 -2.61046e+05 6.13840e+02 -1.45639e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50659e+04 -9.05727e+04 1.52841e+06 2.94744e+02 -3.59960e+01 Constr. rmsd 3.00457e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42468999 vol min/aver 0.349! load imb.: force 9.3% pme mesh/force 1.091 Step Time 42469000 84938.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36966e+03 2.44620e+04 1.77882e+04 2.15299e+02 3.45735e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61340e+04 -1.66810e+03 -2.60052e+05 5.79692e+02 -1.44714e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53727e+04 -8.93416e+04 1.52852e+06 2.96386e+02 2.24054e+02 Constr. rmsd 3.09688e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42469999 vol min/aver 0.327! load imb.: force 10.9% pme mesh/force 1.062 Step Time 42470000 84940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55391e+03 2.41499e+04 1.79192e+04 1.64383e+02 3.36340e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62810e+04 -2.92889e+03 -2.58739e+05 6.25103e+02 -1.44611e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48350e+04 -8.97764e+04 1.52841e+06 2.93509e+02 -3.03741e+02 Constr. rmsd 2.96443e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42470999 vol min/aver 0.306! load imb.: force 11.3% pme mesh/force 1.090 Step Time 42471000 84942.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42641e+03 2.43852e+04 1.78287e+04 1.79228e+02 3.45776e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61767e+04 -2.36449e+03 -2.59817e+05 6.65132e+02 -1.45062e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47566e+04 -9.03055e+04 1.52865e+06 2.93089e+02 3.94101e+02 Constr. rmsd 3.00524e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42471999 vol min/aver 0.341! load imb.: force 10.4% pme mesh/force 1.081 Step Time 42472000 84944.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36603e+03 2.45162e+04 1.78029e+04 1.96219e+02 3.21449e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57425e+04 -2.39327e+03 -2.59498e+05 6.10655e+02 -1.45443e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50875e+04 -9.03553e+04 1.52843e+06 2.94860e+02 -2.40657e+02 Constr. rmsd 3.06441e-06 DD step 42472999 vol min/aver 0.336 load imb.: force 9.7% pme mesh/force 1.083 Step Time 42473000 84946.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43119e+03 2.42259e+04 1.76751e+04 1.97936e+02 3.43684e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61748e+04 -2.58832e+03 -2.57976e+05 6.76812e+02 -1.43745e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52293e+04 -8.85160e+04 1.52837e+06 2.95619e+02 -6.29430e+01 Constr. rmsd 3.03317e-06 DD step 42473999 vol min/aver 0.361 load imb.: force 10.9% pme mesh/force 1.081 Step Time 42474000 84948.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49952e+03 2.44403e+04 1.81260e+04 1.93599e+02 3.42392e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62090e+04 -2.01061e+03 -2.59489e+05 5.96901e+02 -1.44010e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56282e+04 -8.83821e+04 1.52830e+06 2.97754e+02 8.65825e+01 Constr. rmsd 3.05343e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42474999 vol min/aver 0.343! load imb.: force 12.0% pme mesh/force 1.051 Step Time 42475000 84950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54334e+03 2.45312e+04 1.77855e+04 1.67149e+02 3.36479e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61234e+04 -2.69854e+03 -2.58284e+05 6.17163e+02 -1.43850e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58348e+04 -8.80150e+04 1.52840e+06 2.98860e+02 -4.51000e+02 Constr. rmsd 3.02040e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 42475999 vol min/aver 0.347! load imb.: force 9.9% pme mesh/force 1.077 Step Time 42476000 84952.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54733e+03 2.46962e+04 1.80137e+04 1.79098e+02 3.43566e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58153e+04 -2.59647e+03 -2.58090e+05 5.95420e+02 -1.43403e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59112e+04 -8.74923e+04 1.52844e+06 2.99269e+02 -2.33158e+02 Constr. rmsd 3.14302e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 42476999 vol min/aver 0.325! load imb.: force 11.9% pme mesh/force 1.033 Step Time 42477000 84954.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36985e+03 2.49352e+04 1.78473e+04 1.61451e+02 3.51837e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58524e+04 -1.62687e+03 -2.59981e+05 6.19293e+02 -1.44304e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58626e+04 -8.84412e+04 1.52862e+06 2.99009e+02 4.28840e+02 Constr. rmsd 3.03625e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42477999 vol min/aver 0.342! load imb.: force 10.2% pme mesh/force 1.048 Step Time 42478000 84956.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33305e+03 2.43634e+04 1.77586e+04 1.73362e+02 3.39050e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58880e+04 -2.43472e+03 -2.58668e+05 6.40439e+02 -1.44556e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53591e+04 -8.91968e+04 1.52859e+06 2.96314e+02 1.31760e+02 Constr. rmsd 3.14489e-06 DD step 42478999 vol min/aver 0.331 load imb.: force 11.0% pme mesh/force 1.071 Step Time 42479000 84958.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44007e+03 2.44445e+04 1.79274e+04 1.57673e+02 3.42981e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59346e+04 -2.52798e+03 -2.58122e+05 6.04911e+02 -1.43711e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56047e+04 -8.81066e+04 1.52863e+06 2.97628e+02 9.24416e+00 Constr. rmsd 3.05606e-06 DD step 42479999 vol min/aver 0.333 load imb.: force 11.2% pme mesh/force 1.073 Step Time 42480000 84960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25389e+03 2.41073e+04 1.79535e+04 1.72177e+02 3.56982e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62384e+04 -2.01471e+03 -2.59786e+05 6.56125e+02 -1.44850e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58174e+04 -8.90323e+04 1.52876e+06 2.98767e+02 8.25219e+02 Constr. rmsd 2.97944e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42480999 vol min/aver 0.341! load imb.: force 8.8% pme mesh/force 1.074 Step Time 42481000 84962.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54967e+03 2.43839e+04 1.79243e+04 2.17556e+02 3.36107e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59037e+04 -1.99270e+03 -2.59792e+05 6.31567e+02 -1.44813e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56260e+04 -8.91872e+04 1.52886e+06 2.97742e+02 4.18987e+02 Constr. rmsd 2.96396e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42481999 vol min/aver 0.344! load imb.: force 13.6% pme mesh/force 1.014 Step Time 42482000 84964.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55529e+03 2.40596e+04 1.79344e+04 1.72623e+02 3.54514e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60878e+04 -2.32187e+03 -2.59655e+05 6.31318e+02 -1.44991e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53361e+04 -8.96551e+04 1.52885e+06 2.96191e+02 -1.54644e+02 Constr. rmsd 2.98511e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42482999 vol min/aver 0.362! load imb.: force 9.7% pme mesh/force 1.114 Step Time 42483000 84966.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41522e+03 2.41281e+04 1.79227e+04 1.54765e+02 3.51702e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58962e+04 -1.69015e+03 -2.59492e+05 5.93472e+02 -1.44555e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53991e+04 -8.91555e+04 1.52886e+06 2.96528e+02 2.07503e+02 Constr. rmsd 2.95085e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42483999 vol min/aver 0.345! load imb.: force 10.4% pme mesh/force 1.057 Step Time 42484000 84968.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48327e+03 2.42227e+04 1.79092e+04 1.62392e+02 3.48247e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61929e+04 -2.56520e+03 -2.59232e+05 6.33647e+02 -1.44710e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51979e+04 -8.95125e+04 1.52894e+06 2.95451e+02 6.28199e+01 Constr. rmsd 3.06270e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42484999 vol min/aver 0.337! load imb.: force 10.1% pme mesh/force 1.053 Step Time 42485000 84970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44475e+03 2.39463e+04 1.79660e+04 1.68253e+02 3.47330e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59242e+04 -2.28854e+03 -2.59406e+05 5.77483e+02 -1.45194e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55626e+04 -8.96316e+04 1.52898e+06 2.97403e+02 4.36899e+01 Constr. rmsd 3.01366e-06 DD step 42485999 vol min/aver 0.349 load imb.: force 9.7% pme mesh/force 1.073 Step Time 42486000 84972.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45268e+03 2.46915e+04 1.81134e+04 2.22447e+02 3.54859e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58896e+04 -2.69496e+03 -2.58419e+05 6.03824e+02 -1.43592e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44183e+04 -8.91736e+04 1.52908e+06 2.91278e+02 -2.26061e+01 Constr. rmsd 3.04721e-06 DD step 42486999 vol min/aver 0.342 load imb.: force 10.4% pme mesh/force 1.070 Step Time 42487000 84974.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35955e+03 2.42633e+04 1.79242e+04 1.86728e+02 3.54641e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59706e+04 -1.71536e+03 -2.60099e+05 6.24270e+02 -1.44939e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53833e+04 -8.95561e+04 1.52919e+06 2.96443e+02 4.15804e+02 Constr. rmsd 3.07471e-06 DD step 42487999 vol min/aver 0.327 load imb.: force 10.1% pme mesh/force 1.039 Step Time 42488000 84976.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51753e+03 2.45012e+04 1.80096e+04 1.65895e+02 3.45913e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58781e+04 -3.15529e+03 -2.58274e+05 6.35747e+02 -1.44262e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56644e+04 -8.85976e+04 1.52916e+06 2.97948e+02 -2.43431e+02 Constr. rmsd 2.95956e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 42488999 vol min/aver 0.343! load imb.: force 11.5% pme mesh/force 1.047 Step Time 42489000 84978.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44384e+03 2.42109e+04 1.80685e+04 1.58465e+02 3.49057e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58820e+04 -2.77827e+03 -2.58280e+05 5.99692e+02 -1.44205e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53653e+04 -8.88394e+04 1.52918e+06 2.96347e+02 -6.41596e+01 Constr. rmsd 3.21770e-06 DD step 42489999 vol min/aver 0.360 load imb.: force 10.1% pme mesh/force 1.058 Step Time 42490000 84980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60248e+03 2.44447e+04 1.78495e+04 2.18096e+02 3.52730e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58440e+04 -2.63322e+03 -2.58562e+05 6.23116e+02 -1.44086e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63129e+04 -8.77735e+04 1.52919e+06 3.01419e+02 5.73806e+01 Constr. rmsd 3.06569e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42490999 vol min/aver 0.329! load imb.: force 10.7% pme mesh/force 1.075 Step Time 42491000 84982.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.75980e+03 2.43240e+04 1.79504e+04 1.82815e+02 3.50006e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59536e+04 -2.74560e+03 -2.58692e+05 6.01996e+02 -1.44165e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54279e+04 -8.87369e+04 1.52935e+06 2.96682e+02 -1.56376e+02 Constr. rmsd 2.95570e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42491999 vol min/aver 0.331! load imb.: force 11.6% pme mesh/force 1.038 Step Time 42492000 84984.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36976e+03 2.42867e+04 1.78699e+04 1.97368e+02 3.46467e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58048e+04 -1.68780e+03 -2.59935e+05 6.13275e+02 -1.45016e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61689e+04 -8.88473e+04 1.52918e+06 3.00648e+02 3.52354e+02 Constr. rmsd 2.96008e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42492999 vol min/aver 0.331! load imb.: force 11.3% pme mesh/force 1.072 Step Time 42493000 84986.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55462e+03 2.41552e+04 1.79519e+04 2.37148e+02 3.44976e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58369e+04 -3.17288e+03 -2.58332e+05 5.94881e+02 -1.44724e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59489e+04 -8.87756e+04 1.52921e+06 2.99471e+02 -4.36656e+02 Constr. rmsd 3.11218e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 42493999 vol min/aver 0.312! load imb.: force 11.3% pme mesh/force 1.035 Step Time 42494000 84988.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49360e+03 2.40212e+04 1.77303e+04 1.90953e+02 3.44626e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58003e+04 -2.20066e+03 -2.58628e+05 6.64834e+02 -1.44481e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48514e+04 -8.96293e+04 1.52915e+06 2.93596e+02 -3.20274e+02 Constr. rmsd 3.08070e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42494999 vol min/aver 0.313! load imb.: force 11.1% pme mesh/force 1.028 Step Time 42495000 84990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60718e+03 2.40662e+04 1.77947e+04 1.56540e+02 3.57912e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60903e+04 -1.90104e+03 -2.60056e+05 6.42871e+02 -1.45020e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50558e+04 -8.99640e+04 1.52930e+06 2.94690e+02 6.58476e+01 Constr. rmsd 3.06838e-06 DD step 42495999 vol min/aver 0.312 load imb.: force 9.7% pme mesh/force 1.067 Step Time 42496000 84992.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49856e+03 2.44288e+04 1.79328e+04 1.70186e+02 3.50771e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58385e+04 -2.59288e+03 -2.59224e+05 5.92631e+02 -1.44848e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52851e+04 -8.95629e+04 1.52934e+06 2.95917e+02 -4.25576e+01 Constr. rmsd 3.03425e-06 DD step 42496999 vol min/aver 0.301 load imb.: force 8.5% pme mesh/force 1.073 Step Time 42497000 84994.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31901e+03 2.41544e+04 1.78398e+04 1.80385e+02 3.44109e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60086e+04 -2.01238e+03 -2.59763e+05 6.68218e+02 -1.45163e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55525e+04 -8.96110e+04 1.52919e+06 2.97349e+02 4.54310e+02 Constr. rmsd 3.15332e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42497999 vol min/aver 0.300! load imb.: force 8.9% pme mesh/force 1.068 Step Time 42498000 84996.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60094e+03 2.44723e+04 1.79461e+04 1.74013e+02 3.44164e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58346e+04 -2.22818e+03 -2.58992e+05 6.40992e+02 -1.44110e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54841e+04 -8.86257e+04 1.52916e+06 2.96983e+02 -3.79047e+02 Constr. rmsd 3.01927e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42498999 vol min/aver 0.308! load imb.: force 11.0% pme mesh/force 1.070 Step Time 42499000 84998.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39700e+03 2.45527e+04 1.79299e+04 1.77236e+02 3.48093e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57190e+04 -2.64969e+03 -2.57959e+05 6.65209e+02 -1.43687e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58670e+04 -8.78201e+04 1.52925e+06 2.99032e+02 1.49244e+02 Constr. rmsd 3.09734e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42499999 vol min/aver 0.318! load imb.: force 9.9% pme mesh/force 1.068 Step Time 42500000 85000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36195e+03 2.44276e+04 1.78561e+04 2.12383e+02 3.49802e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55560e+04 -2.04451e+03 -2.59260e+05 6.13223e+02 -1.44779e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58208e+04 -8.89585e+04 1.52940e+06 2.98785e+02 1.70729e+02 Constr. rmsd 2.97635e-06 DD step 42500999 vol min/aver 0.336 load imb.: force 11.8% pme mesh/force 1.064 Step Time 42501000 85002.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37607e+03 2.40975e+04 1.78856e+04 1.98679e+02 3.55391e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56987e+04 -2.16520e+03 -2.58477e+05 5.87336e+02 -1.44244e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51053e+04 -8.91390e+04 1.52944e+06 2.94955e+02 1.52436e+02 Constr. rmsd 2.96332e-06 DD step 42501999 vol min/aver 0.358 load imb.: force 12.6% pme mesh/force 1.084 Step Time 42502000 85004.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40546e+03 2.42096e+04 1.79780e+04 2.04167e+02 3.41227e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54552e+04 -2.10121e+03 -2.58969e+05 6.04868e+02 -1.44801e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60438e+04 -8.87573e+04 1.52953e+06 2.99979e+02 3.33316e+01 Constr. rmsd 3.00880e-06 DD step 42502999 vol min/aver 0.367 load imb.: force 8.6% pme mesh/force 1.059 Step Time 42503000 85006.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55089e+03 2.45049e+04 1.78888e+04 2.00041e+02 3.39663e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54857e+04 -3.28726e+03 -2.58091e+05 6.06335e+02 -1.44745e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56312e+04 -8.91133e+04 1.52942e+06 2.97770e+02 -5.76042e+02 Constr. rmsd 3.01628e-06 DD step 42503999 vol min/aver 0.366 load imb.: force 13.1% pme mesh/force 1.052 Step Time 42504000 85008.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51032e+03 2.43444e+04 1.79398e+04 1.78014e+02 3.35010e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57547e+04 -2.18941e+03 -2.58879e+05 5.80539e+02 -1.44411e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54247e+04 -8.89859e+04 1.52959e+06 2.96665e+02 -8.75467e+01 Constr. rmsd 3.20102e-06 DD step 42504999 vol min/aver 0.385 load imb.: force 10.8% pme mesh/force 1.076 Step Time 42505000 85010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32152e+03 2.44534e+04 1.78580e+04 1.67922e+02 3.50939e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56419e+04 -1.90274e+03 -2.58703e+05 6.09335e+02 -1.44044e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54502e+04 -8.85939e+04 1.52964e+06 2.96801e+02 1.76875e+02 Constr. rmsd 3.07077e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42505999 vol min/aver 0.368! load imb.: force 10.2% pme mesh/force 1.087 Step Time 42506000 85012.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31337e+03 2.45626e+04 1.78867e+04 1.71513e+02 3.50417e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58048e+04 -1.91074e+03 -2.59559e+05 6.11781e+02 -1.44615e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49603e+04 -8.96548e+04 1.52979e+06 2.94179e+02 1.46779e+02 Constr. rmsd 3.05208e-06 DD step 42506999 vol min/aver 0.390 load imb.: force 8.4% pme mesh/force 1.075 Step Time 42507000 85014.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46100e+03 2.43498e+04 1.79975e+04 1.97819e+02 3.38313e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56316e+04 -2.40960e+03 -2.58838e+05 6.40164e+02 -1.44587e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50688e+04 -8.95181e+04 1.52966e+06 2.94760e+02 -5.58795e+02 Constr. rmsd 2.99567e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42507999 vol min/aver 0.394! load imb.: force 12.4% pme mesh/force 1.071 Step Time 42508000 85016.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48095e+03 2.45878e+04 1.78541e+04 2.17577e+02 3.32293e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56556e+04 -2.54593e+03 -2.58767e+05 6.48772e+02 -1.44545e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45505e+04 -8.99946e+04 1.52965e+06 2.91986e+02 9.23418e+01 Constr. rmsd 2.90361e-06 DD step 42508999 vol min/aver 0.384 load imb.: force 11.5% pme mesh/force 1.049 Step Time 42509000 85018.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35294e+03 2.44193e+04 1.79556e+04 1.99315e+02 3.37606e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54769e+04 -2.40662e+03 -2.58779e+05 6.48081e+02 -1.44757e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45242e+04 -9.02330e+04 1.52971e+06 2.91845e+02 -2.88848e+02 Constr. rmsd 2.88363e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 42509999 vol min/aver 0.366! load imb.: force 9.6% pme mesh/force 1.040 Step Time 42510000 85020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55467e+03 2.42872e+04 1.78692e+04 2.15286e+02 3.42411e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57265e+04 -2.93487e+03 -2.58345e+05 6.46856e+02 -1.44556e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52368e+04 -8.93191e+04 1.52967e+06 2.95659e+02 5.35102e+01 Constr. rmsd 3.02461e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42510999 vol min/aver 0.371! load imb.: force 10.4% pme mesh/force 1.081 Step Time 42511000 85022.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51554e+03 2.42541e+04 1.78281e+04 1.86656e+02 3.46503e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56370e+04 -2.01968e+03 -2.59427e+05 6.32573e+02 -1.44927e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47649e+04 -9.01624e+04 1.52986e+06 2.93133e+02 4.76708e+01 Constr. rmsd 2.92473e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42511999 vol min/aver 0.385! load imb.: force 9.6% pme mesh/force 1.080 Step Time 42512000 85024.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49321e+03 2.41334e+04 1.79129e+04 1.66837e+02 3.34883e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56973e+04 -2.53572e+03 -2.59003e+05 6.21402e+02 -1.45164e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45280e+04 -9.06364e+04 1.52987e+06 2.91865e+02 -2.71911e+02 Constr. rmsd 2.87251e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42512999 vol min/aver 0.389! load imb.: force 11.9% pme mesh/force 1.063 Step Time 42513000 85026.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44586e+03 2.44352e+04 1.78981e+04 1.80874e+02 3.38501e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53483e+04 -2.77709e+03 -2.58455e+05 6.16753e+02 -1.44922e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59122e+04 -8.90094e+04 1.53004e+06 2.99274e+02 3.13649e+02 Constr. rmsd 3.01438e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42513999 vol min/aver 0.349! load imb.: force 10.3% pme mesh/force 1.125 Step Time 42514000 85028.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52613e+03 2.39820e+04 1.79871e+04 1.84978e+02 3.52308e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55875e+04 -2.61374e+03 -2.58471e+05 6.52533e+02 -1.44641e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50907e+04 -8.95505e+04 1.53007e+06 2.94877e+02 -2.93286e+01 Constr. rmsd 3.00149e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42514999 vol min/aver 0.345! load imb.: force 10.2% pme mesh/force 1.097 Step Time 42515000 85030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50162e+03 2.45359e+04 1.78394e+04 2.31101e+02 3.47072e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56028e+04 -2.16795e+03 -2.58493e+05 6.04376e+02 -1.43875e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52241e+04 -8.86505e+04 1.53009e+06 2.95591e+02 -2.21619e+02 Constr. rmsd 3.02381e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42515999 vol min/aver 0.325! load imb.: force 9.4% pme mesh/force 1.098 Step Time 42516000 85032.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63021e+03 2.42462e+04 1.79114e+04 1.81690e+02 3.37706e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57784e+04 -2.25454e+03 -2.58814e+05 6.00971e+02 -1.44342e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51316e+04 -8.92108e+04 1.53000e+06 2.95096e+02 -1.50800e+01 Constr. rmsd 2.97013e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42516999 vol min/aver 0.329! load imb.: force 11.1% pme mesh/force 1.103 Step Time 42517000 85034.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49167e+03 2.47871e+04 1.78698e+04 1.96108e+02 3.33201e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56984e+04 -2.71212e+03 -2.57404e+05 6.11441e+02 -1.43129e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56622e+04 -8.74672e+04 1.52987e+06 2.97936e+02 -4.49412e+02 Constr. rmsd 3.03188e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 42517999 vol min/aver 0.312! load imb.: force 10.3% pme mesh/force 1.075 Step Time 42518000 85036.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46463e+03 2.46340e+04 1.78285e+04 1.55085e+02 3.45827e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58475e+04 -2.29792e+03 -2.58578e+05 6.11169e+02 -1.43876e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54238e+04 -8.84526e+04 1.53008e+06 2.96660e+02 1.31378e+02 Constr. rmsd 2.79152e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42518999 vol min/aver 0.303! load imb.: force 9.3% pme mesh/force 1.091 Step Time 42519000 85038.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45863e+03 2.42630e+04 1.78928e+04 1.63650e+02 3.40789e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58933e+04 -2.38823e+03 -2.58848e+05 6.48651e+02 -1.44508e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53153e+04 -8.91930e+04 1.53014e+06 2.96079e+02 -2.15669e+02 Constr. rmsd 2.98326e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42519999 vol min/aver 0.325! load imb.: force 10.3% pme mesh/force 1.120 Step Time 42520000 85040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59481e+03 2.39343e+04 1.79245e+04 2.15122e+02 3.40212e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58088e+04 -2.23484e+03 -2.59798e+05 6.03707e+02 -1.45549e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54066e+04 -9.01427e+04 1.53025e+06 2.96568e+02 -3.21318e+02 Constr. rmsd 2.95341e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42520999 vol min/aver 0.337! load imb.: force 12.6% pme mesh/force 1.101 Step Time 42521000 85042.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41793e+03 2.43278e+04 1.78126e+04 1.99272e+02 3.39730e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57051e+04 -1.80928e+03 -2.59239e+05 5.86807e+02 -1.44602e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48892e+04 -8.97125e+04 1.53028e+06 2.93798e+02 1.54507e+02 Constr. rmsd 2.92849e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42521999 vol min/aver 0.334! load imb.: force 12.3% pme mesh/force 1.098 Step Time 42522000 85044.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41456e+03 2.44260e+04 1.78767e+04 1.75602e+02 3.48612e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59877e+04 -2.09614e+03 -2.58844e+05 6.36108e+02 -1.43938e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54807e+04 -8.84571e+04 1.53030e+06 2.96965e+02 1.87239e+02 Constr. rmsd 3.10206e-06 DD step 42522999 vol min/aver 0.337 load imb.: force 13.3% pme mesh/force 1.079 Step Time 42523000 85046.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47460e+03 2.48719e+04 1.79383e+04 1.75212e+02 3.39665e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56453e+04 -2.65743e+03 -2.57454e+05 6.17944e+02 -1.42991e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46331e+04 -8.83583e+04 1.53020e+06 2.92428e+02 5.99955e+01 Constr. rmsd 2.90988e-06 DD step 42523999 vol min/aver 0.334 load imb.: force 12.0% pme mesh/force 1.052 Step Time 42524000 85048.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43836e+03 2.46648e+04 1.79526e+04 1.64646e+02 3.46150e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56684e+04 -1.85628e+03 -2.58670e+05 6.52752e+02 -1.43524e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55156e+04 -8.80079e+04 1.53027e+06 2.97151e+02 2.39700e+02 Constr. rmsd 3.01985e-06 DD step 42524999 vol min/aver 0.331 load imb.: force 12.4% pme mesh/force 1.047 Step Time 42525000 85050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66133e+03 2.41592e+04 1.76674e+04 1.96965e+02 3.44173e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60191e+04 -2.23861e+03 -2.58454e+05 6.03074e+02 -1.43944e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54765e+04 -8.84672e+04 1.53031e+06 2.96942e+02 -4.96128e+02 Constr. rmsd 2.97409e-06 DD step 42525999 vol min/aver 0.345 load imb.: force 9.9% pme mesh/force 1.084 Step Time 42526000 85052.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49415e+03 2.40842e+04 1.78814e+04 1.83131e+02 3.37051e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57479e+04 -2.16954e+03 -2.58707e+05 6.30231e+02 -1.44485e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47828e+04 -8.97024e+04 1.53037e+06 2.93229e+02 -3.47534e+02 Constr. rmsd 3.09837e-06 DD step 42526999 vol min/aver 0.325 load imb.: force 11.8% pme mesh/force 1.104 Step Time 42527000 85054.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57394e+03 2.43487e+04 1.78444e+04 2.02735e+02 3.33967e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55947e+04 -2.47432e+03 -2.58388e+05 5.94143e+02 -1.44364e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47886e+04 -8.95755e+04 1.53047e+06 2.93260e+02 -2.05633e+02 Constr. rmsd 2.98846e-06 DD step 42527999 vol min/aver 0.325 load imb.: force 10.7% pme mesh/force 1.063 Step Time 42528000 85056.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52949e+03 2.45215e+04 1.77415e+04 1.31116e+02 3.39206e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60087e+04 -2.43770e+03 -2.58755e+05 6.06535e+02 -1.44262e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56332e+04 -8.86283e+04 1.53055e+06 2.97781e+02 -2.16124e+02 Constr. rmsd 3.02757e-06 DD step 42528999 vol min/aver 0.336 load imb.: force 9.0% pme mesh/force 1.132 Step Time 42529000 85058.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66121e+03 2.39942e+04 1.79742e+04 1.37008e+02 3.39873e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59089e+04 -1.90179e+03 -2.59720e+05 6.32625e+02 -1.44915e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49466e+04 -8.99681e+04 1.53048e+06 2.94106e+02 3.92091e+01 Constr. rmsd 2.94921e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42529999 vol min/aver 0.326! load imb.: force 8.9% pme mesh/force 1.065 Step Time 42530000 85060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43822e+03 2.42132e+04 1.80195e+04 1.81518e+02 3.37723e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57415e+04 -1.55566e+03 -2.59883e+05 6.26975e+02 -1.44840e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48973e+04 -8.99429e+04 1.53055e+06 2.93842e+02 4.39642e+02 Constr. rmsd 3.04475e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42530999 vol min/aver 0.331! load imb.: force 9.6% pme mesh/force 1.058 Step Time 42531000 85062.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54407e+03 2.40835e+04 1.78887e+04 1.99725e+02 3.35948e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60638e+04 -1.69969e+03 -2.59559e+05 6.19876e+02 -1.44499e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55468e+04 -8.89524e+04 1.53051e+06 2.97318e+02 -2.93685e+02 Constr. rmsd 2.96613e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42531999 vol min/aver 0.346! load imb.: force 10.9% pme mesh/force 1.072 Step Time 42532000 85064.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54041e+03 2.43562e+04 1.78589e+04 2.41728e+02 3.48345e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56219e+04 -1.55664e+03 -2.59293e+05 6.74876e+02 -1.44073e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49986e+04 -8.90740e+04 1.53057e+06 2.94384e+02 3.47839e+02 Constr. rmsd 2.96555e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42532999 vol min/aver 0.333! load imb.: force 11.5% pme mesh/force 1.096 Step Time 42533000 85066.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54361e+03 2.46218e+04 1.79145e+04 1.60645e+02 3.35341e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57734e+04 -2.17022e+03 -2.59010e+05 5.88673e+02 -1.44224e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49870e+04 -8.92371e+04 1.53066e+06 2.94322e+02 -3.20161e+02 Constr. rmsd 3.04666e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42533999 vol min/aver 0.333! load imb.: force 7.1% pme mesh/force 1.099 Step Time 42534000 85068.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63167e+03 2.44067e+04 1.79941e+04 1.68624e+02 3.50992e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58634e+04 -1.48967e+03 -2.60282e+05 6.01220e+02 -1.44596e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55018e+04 -8.90945e+04 1.53080e+06 2.97078e+02 5.52760e+02 Constr. rmsd 2.91486e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42534999 vol min/aver 0.312! load imb.: force 11.0% pme mesh/force 1.086 Step Time 42535000 85070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62901e+03 2.41823e+04 1.80501e+04 2.09882e+02 3.48699e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59222e+04 -1.67306e+03 -2.59318e+05 6.07453e+02 -1.43903e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49282e+04 -8.89752e+04 1.53072e+06 2.94008e+02 -1.87466e+02 Constr. rmsd 3.01959e-06 DD step 42535999 vol min/aver 0.310 load imb.: force 12.3% pme mesh/force 1.087 Step Time 42536000 85072.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48211e+03 2.48045e+04 1.80405e+04 1.77061e+02 3.44186e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60048e+04 -2.69671e+03 -2.58083e+05 6.28566e+02 -1.43200e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61344e+04 -8.70658e+04 1.53078e+06 3.00463e+02 5.00780e+02 Constr. rmsd 2.89619e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 42536999 vol min/aver 0.281! load imb.: force 9.1% pme mesh/force 1.098 Step Time 42537000 85074.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52452e+03 2.42540e+04 1.77547e+04 2.27023e+02 3.35454e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60812e+04 -1.91571e+03 -2.58518e+05 6.66562e+02 -1.43571e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64780e+04 -8.70932e+04 1.53071e+06 3.02302e+02 -9.65706e+01 Constr. rmsd 3.00612e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42537999 vol min/aver 0.281! load imb.: force 10.7% pme mesh/force 1.086 Step Time 42538000 85076.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67145e+03 2.45591e+04 1.78977e+04 1.77577e+02 3.39146e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60474e+04 -1.99560e+03 -2.58612e+05 6.35358e+02 -1.43228e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54598e+04 -8.77678e+04 1.53072e+06 2.96852e+02 -4.67709e+02 Constr. rmsd 2.99334e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42538999 vol min/aver 0.299! load imb.: force 13.4% pme mesh/force 1.096 Step Time 42539000 85078.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56887e+03 2.45015e+04 1.78147e+04 1.81488e+02 3.44736e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60384e+04 -1.98046e+03 -2.58456e+05 6.12191e+02 -1.43272e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55031e+04 -8.77689e+04 1.53084e+06 2.97085e+02 -2.31783e+02 Constr. rmsd 2.96603e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42539999 vol min/aver 0.291! load imb.: force 11.3% pme mesh/force 1.092 Step Time 42540000 85080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56179e+03 2.43864e+04 1.79490e+04 2.15676e+02 3.51922e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61264e+04 -2.02519e+03 -2.58606e+05 5.93435e+02 -1.43279e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61111e+04 -8.71683e+04 1.53090e+06 3.00339e+02 8.25944e+02 Constr. rmsd 2.96762e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42540999 vol min/aver 0.279! load imb.: force 11.9% pme mesh/force 1.059 Step Time 42541000 85082.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55393e+03 2.47199e+04 1.80291e+04 1.88157e+02 3.38394e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58147e+04 -3.20567e+03 -2.56978e+05 6.21391e+02 -1.42873e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54507e+04 -8.74222e+04 1.53093e+06 2.96804e+02 -6.47534e+02 Constr. rmsd 2.99424e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 42541999 vol min/aver 0.288! load imb.: force 10.0% pme mesh/force 1.124 Step Time 42542000 85084.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53854e+03 2.41052e+04 1.79014e+04 1.92788e+02 3.52149e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59238e+04 -1.64832e+03 -2.59407e+05 6.08262e+02 -1.44264e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50322e+04 -8.92314e+04 1.53100e+06 2.94564e+02 -8.80291e+01 Constr. rmsd 2.87757e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42542999 vol min/aver 0.307! load imb.: force 15.3% pme mesh/force 1.062 Step Time 42543000 85086.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35768e+03 2.39588e+04 1.78304e+04 1.97511e+02 3.49421e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59349e+04 -2.03899e+03 -2.59276e+05 5.84884e+02 -1.44956e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56405e+04 -8.93160e+04 1.53090e+06 2.97820e+02 1.59375e+02 Constr. rmsd 3.01897e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 42543999 vol min/aver 0.318! load imb.: force 10.7% pme mesh/force 1.107 Step Time 42544000 85088.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62900e+03 2.41146e+04 1.78739e+04 1.95205e+02 3.52029e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59261e+04 -2.13660e+03 -2.59063e+05 6.54196e+02 -1.44286e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56213e+04 -8.86650e+04 1.53100e+06 2.97717e+02 1.17387e+02 Constr. rmsd 2.98897e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42544999 vol min/aver 0.350! load imb.: force 11.7% pme mesh/force 1.071 Step Time 42545000 85090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50405e+03 2.43180e+04 1.80053e+04 2.11674e+02 3.48100e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59215e+04 -2.54800e+03 -2.58110e+05 6.21714e+02 -1.43595e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60380e+04 -8.75572e+04 1.53103e+06 2.99948e+02 -1.42123e+01 Constr. rmsd 3.23748e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42545999 vol min/aver 0.328! load imb.: force 10.3% pme mesh/force 1.065 Step Time 42546000 85092.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34489e+03 2.43114e+04 1.78902e+04 2.05873e+02 3.41864e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62396e+04 -2.51430e+03 -2.58999e+05 6.37436e+02 -1.44465e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50248e+04 -8.94407e+04 1.53112e+06 2.94524e+02 -2.30806e+02 Constr. rmsd 2.97071e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42546999 vol min/aver 0.322! load imb.: force 10.7% pme mesh/force 1.112 Step Time 42547000 85094.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51664e+03 2.44927e+04 1.78099e+04 2.01842e+02 3.37913e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59975e+04 -2.71092e+03 -2.59072e+05 6.16858e+02 -1.44768e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53825e+04 -8.93860e+04 1.53130e+06 2.96439e+02 -7.62190e+02 Constr. rmsd 3.01696e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42547999 vol min/aver 0.322! load imb.: force 9.4% pme mesh/force 1.107 Step Time 42548000 85096.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33970e+03 2.44419e+04 1.79295e+04 2.07389e+02 3.54297e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61481e+04 -1.98933e+03 -2.59420e+05 6.20976e+02 -1.44179e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49213e+04 -8.92573e+04 1.53139e+06 2.93970e+02 2.20220e+02 Constr. rmsd 3.04256e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42548999 vol min/aver 0.289! load imb.: force 10.9% pme mesh/force 1.075 Step Time 42549000 85098.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35813e+03 2.44920e+04 1.80126e+04 1.72779e+02 3.49876e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60138e+04 -2.36895e+03 -2.58479e+05 6.72203e+02 -1.43628e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55634e+04 -8.80647e+04 1.53130e+06 2.97407e+02 3.49628e+02 Constr. rmsd 3.01431e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 42549999 vol min/aver 0.281! load imb.: force 8.9% pme mesh/force 1.075 Step Time 42550000 85100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36581e+03 2.43993e+04 1.78398e+04 1.54045e+02 3.45893e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57981e+04 -2.58526e+03 -2.58816e+05 6.75265e+02 -1.44710e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58252e+04 -8.88845e+04 1.53113e+06 2.98809e+02 -1.42644e+02 Constr. rmsd 3.10109e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42550999 vol min/aver 0.295! load imb.: force 11.3% pme mesh/force 1.078 Step Time 42551000 85102.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52686e+03 2.41464e+04 1.79918e+04 1.84704e+02 3.45127e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60724e+04 -2.02742e+03 -2.58933e+05 6.20074e+02 -1.43966e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54601e+04 -8.85063e+04 1.53124e+06 2.96854e+02 1.33241e+02 Constr. rmsd 2.95120e-06 DD step 42551999 vol min/aver 0.284 load imb.: force 9.4% pme mesh/force 1.066 Step Time 42552000 85104.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23704e+03 2.43689e+04 1.80939e+04 1.85370e+02 3.40285e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58331e+04 -2.27219e+03 -2.58525e+05 6.32412e+02 -1.44044e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49634e+04 -8.90805e+04 1.53127e+06 2.94195e+02 2.81642e+00 Constr. rmsd 2.86119e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42552999 vol min/aver 0.290! load imb.: force 11.4% pme mesh/force 1.096 Step Time 42553000 85106.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53338e+03 2.46332e+04 1.80931e+04 1.95746e+02 3.34866e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59097e+04 -1.46748e+03 -2.60271e+05 6.24374e+02 -1.44400e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52811e+04 -8.91192e+04 1.53130e+06 2.95896e+02 -1.33098e+02 Constr. rmsd 2.90180e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42553999 vol min/aver 0.309! load imb.: force 8.6% pme mesh/force 1.045 Step Time 42554000 85108.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49758e+03 2.46418e+04 1.80688e+04 1.91365e+02 3.49880e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59033e+04 -1.54296e+03 -2.59629e+05 6.42093e+02 -1.43728e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60323e+04 -8.76956e+04 1.53135e+06 2.99917e+02 2.47425e+02 Constr. rmsd 3.09132e-06 DD step 42554999 vol min/aver 0.334 load imb.: force 10.0% pme mesh/force 1.043 Step Time 42555000 85110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45571e+03 2.42772e+04 1.78567e+04 1.72719e+02 3.41570e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60603e+04 -2.03850e+03 -2.58806e+05 6.25389e+02 -1.43981e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58831e+04 -8.80979e+04 1.53138e+06 2.99118e+02 -2.99373e+02 Constr. rmsd 3.09199e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42555999 vol min/aver 0.332! load imb.: force 8.2% pme mesh/force 1.067 Step Time 42556000 85112.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52740e+03 2.39224e+04 1.79453e+04 1.89966e+02 3.40282e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61712e+04 -2.40681e+03 -2.59298e+05 5.99979e+02 -1.44946e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57514e+04 -8.91942e+04 1.53147e+06 2.98414e+02 -6.07193e+02 Constr. rmsd 3.09558e-06 DD step 42556999 vol min/aver 0.321 load imb.: force 10.3% pme mesh/force 1.077 Step Time 42557000 85114.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38093e+03 2.39904e+04 1.80143e+04 1.64319e+02 3.55348e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61213e+04 -1.90465e+03 -2.59234e+05 6.05578e+02 -1.44308e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56461e+04 -8.86618e+04 1.53157e+06 2.97850e+02 3.83544e+02 Constr. rmsd 3.07221e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42557999 vol min/aver 0.338! load imb.: force 12.8% pme mesh/force 1.108 Step Time 42558000 85116.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57512e+03 2.37766e+04 1.79228e+04 1.74149e+02 3.45614e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60752e+04 -1.86849e+03 -2.59178e+05 6.61553e+02 -1.44404e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48681e+04 -8.95363e+04 1.53176e+06 2.93686e+02 -4.81613e+01 Constr. rmsd 2.86384e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42558999 vol min/aver 0.296! load imb.: force 11.4% pme mesh/force 1.105 Step Time 42559000 85118.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59866e+03 2.41283e+04 1.78987e+04 1.77904e+02 3.47653e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61123e+04 -1.38116e+03 -2.60659e+05 6.63525e+02 -1.44984e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51211e+04 -8.98633e+04 1.53175e+06 2.95040e+02 3.71540e+02 Constr. rmsd 3.07247e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42559999 vol min/aver 0.317! load imb.: force 9.3% pme mesh/force 1.075 Step Time 42560000 85120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60784e+03 2.41878e+04 1.79690e+04 1.72285e+02 3.43616e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58876e+04 -2.17882e+03 -2.59802e+05 6.51759e+02 -1.45068e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49187e+04 -9.01495e+04 1.53183e+06 2.93956e+02 -8.92640e+01 Constr. rmsd 2.90854e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42560999 vol min/aver 0.318! load imb.: force 9.0% pme mesh/force 1.075 Step Time 42561000 85122.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44415e+03 2.42928e+04 1.78346e+04 2.03633e+02 3.33539e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60942e+04 -1.83095e+03 -2.59899e+05 6.25023e+02 -1.44900e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52061e+04 -8.96942e+04 1.53188e+06 2.95495e+02 4.80946e+01 Constr. rmsd 3.03588e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42561999 vol min/aver 0.319! load imb.: force 8.2% pme mesh/force 1.082 Step Time 42562000 85124.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44305e+03 2.47061e+04 1.77848e+04 1.47928e+02 3.49408e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60574e+04 -1.66096e+03 -2.59590e+05 6.27574e+02 -1.43990e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61283e+04 -8.78617e+04 1.53181e+06 3.00431e+02 1.78588e+02 Constr. rmsd 2.98075e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42562999 vol min/aver 0.303! load imb.: force 9.6% pme mesh/force 1.086 Step Time 42563000 85126.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56402e+03 2.42006e+04 1.79324e+04 1.76024e+02 3.35766e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59165e+04 -1.93184e+03 -2.59261e+05 6.14902e+02 -1.44431e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51973e+04 -8.92338e+04 1.53173e+06 2.95448e+02 -5.86900e+02 Constr. rmsd 3.05463e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42563999 vol min/aver 0.318! load imb.: force 10.6% pme mesh/force 1.069 Step Time 42564000 85128.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34488e+03 2.42902e+04 1.79602e+04 1.89391e+02 3.40998e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60695e+04 -2.33908e+03 -2.58868e+05 6.43323e+02 -1.44299e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51458e+04 -8.91537e+04 1.53187e+06 2.95172e+02 -2.24336e+02 Constr. rmsd 3.01640e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42564999 vol min/aver 0.329! load imb.: force 8.7% pme mesh/force 1.099 Step Time 42565000 85130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57622e+03 2.41171e+04 1.79249e+04 1.85508e+02 3.39993e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59419e+04 -1.87590e+03 -2.59556e+05 6.11296e+02 -1.44675e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53132e+04 -8.93614e+04 1.53183e+06 2.96068e+02 -1.78521e+02 Constr. rmsd 3.09973e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42565999 vol min/aver 0.356! load imb.: force 10.7% pme mesh/force 1.086 Step Time 42566000 85132.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62676e+03 2.46328e+04 1.77913e+04 1.97424e+02 3.43778e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58171e+04 -2.00668e+03 -2.58646e+05 6.11143e+02 -1.43538e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52851e+04 -8.82531e+04 1.53207e+06 2.95918e+02 2.68695e+02 Constr. rmsd 2.95643e-06 DD step 42566999 vol min/aver 0.324 load imb.: force 12.1% pme mesh/force 1.112 Step Time 42567000 85134.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56818e+03 2.44675e+04 1.78173e+04 1.72531e+02 3.42615e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58834e+04 -1.91805e+03 -2.59280e+05 6.66873e+02 -1.44196e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62914e+04 -8.79047e+04 1.53211e+06 3.01304e+02 4.70060e+01 Constr. rmsd 3.05038e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42567999 vol min/aver 0.324! load imb.: force 9.9% pme mesh/force 1.080 Step Time 42568000 85136.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59618e+03 2.44270e+04 1.79353e+04 1.75290e+02 3.36337e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60990e+04 -2.22060e+03 -2.59372e+05 5.95516e+02 -1.44401e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52113e+04 -8.91900e+04 1.53206e+06 2.95523e+02 -9.43161e+01 Constr. rmsd 2.99648e-06 DD step 42568999 vol min/aver 0.337 load imb.: force 11.8% pme mesh/force 1.035 Step Time 42569000 85138.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51556e+03 2.41049e+04 1.79499e+04 2.07402e+02 3.48120e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59518e+04 -1.47293e+03 -2.59646e+05 6.38200e+02 -1.44270e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50746e+04 -8.91954e+04 1.53221e+06 2.94791e+02 4.91174e+02 Constr. rmsd 2.93687e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42569999 vol min/aver 0.333! load imb.: force 15.7% pme mesh/force 1.088 Step Time 42570000 85140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55591e+03 2.46591e+04 1.78672e+04 1.60841e+02 3.36664e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58040e+04 -2.09596e+03 -2.59059e+05 5.86271e+02 -1.44155e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53826e+04 -8.87719e+04 1.53217e+06 2.96440e+02 2.05125e+01 Constr. rmsd 3.05594e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42570999 vol min/aver 0.329! load imb.: force 10.4% pme mesh/force 1.086 Step Time 42571000 85142.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46478e+03 2.44677e+04 1.80564e+04 2.06109e+02 3.52573e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59862e+04 -1.86384e+03 -2.59198e+05 6.38842e+02 -1.43716e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48439e+04 -8.88724e+04 1.53222e+06 2.93556e+02 1.85498e+02 Constr. rmsd 2.96970e-06 DD step 42571999 vol min/aver 0.329 load imb.: force 8.2% pme mesh/force 1.075 Step Time 42572000 85144.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49698e+03 2.44541e+04 1.78635e+04 1.97409e+02 3.38493e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59099e+04 -1.44368e+03 -2.60785e+05 6.09393e+02 -1.45312e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54482e+04 -8.98641e+04 1.53232e+06 2.96791e+02 -4.63873e+01 Constr. rmsd 2.97383e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42572999 vol min/aver 0.334! load imb.: force 9.4% pme mesh/force 1.094 Step Time 42573000 85146.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51827e+03 2.42731e+04 1.81255e+04 1.75585e+02 3.47198e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60255e+04 -2.53708e+03 -2.59098e+05 6.37226e+02 -1.44408e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53902e+04 -8.90175e+04 1.53235e+06 2.96480e+02 -1.51983e+02 Constr. rmsd 3.15996e-06 DD step 42573999 vol min/aver 0.339 load imb.: force 12.6% pme mesh/force 1.084 Step Time 42574000 85148.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34385e+03 2.45095e+04 1.79408e+04 1.59534e+02 3.52680e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57224e+04 -1.85401e+03 -2.59693e+05 6.03308e+02 -1.44741e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56390e+04 -8.91018e+04 1.53244e+06 2.97812e+02 5.55659e+02 Constr. rmsd 2.95150e-06 DD step 42574999 vol min/aver 0.348 load imb.: force 13.3% pme mesh/force 1.071 Step Time 42575000 85150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47710e+03 2.44559e+04 1.77518e+04 1.94813e+02 3.41792e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58698e+04 -1.80968e+03 -2.59492e+05 6.23263e+02 -1.44511e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52111e+04 -8.92998e+04 1.53239e+06 2.95521e+02 1.03331e+02 Constr. rmsd 3.01600e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42575999 vol min/aver 0.333! load imb.: force 9.7% pme mesh/force 1.105 Step Time 42576000 85152.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44286e+03 2.44908e+04 1.81198e+04 1.66674e+02 3.53173e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57815e+04 -2.11478e+03 -2.59324e+05 6.15184e+02 -1.44290e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55869e+04 -8.87033e+04 1.53240e+06 2.97533e+02 -5.24247e+01 Constr. rmsd 2.89516e-06 DD step 42576999 vol min/aver 0.318 load imb.: force 9.6% pme mesh/force 1.056 Step Time 42577000 85154.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62081e+03 2.42157e+04 1.77129e+04 1.58012e+02 3.34332e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62103e+04 -2.50463e+03 -2.58802e+05 5.95900e+02 -1.44450e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54742e+04 -8.89760e+04 1.53245e+06 2.96930e+02 -3.58383e+02 Constr. rmsd 2.98315e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42577999 vol min/aver 0.323! load imb.: force 8.1% pme mesh/force 1.085 Step Time 42578000 85156.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51989e+03 2.43870e+04 1.81149e+04 2.00587e+02 3.42692e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59796e+04 -2.51069e+03 -2.58881e+05 6.09115e+02 -1.44154e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53221e+04 -8.88314e+04 1.53246e+06 2.96116e+02 1.48171e+02 Constr. rmsd 3.07423e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42578999 vol min/aver 0.342! load imb.: force 9.9% pme mesh/force 1.099 Step Time 42579000 85158.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44556e+03 2.44569e+04 1.80306e+04 2.10573e+02 3.41326e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60847e+04 -2.32785e+03 -2.58891e+05 6.24295e+02 -1.43953e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60320e+04 -8.79205e+04 1.53247e+06 2.99916e+02 1.97756e+02 Constr. rmsd 3.01686e-06 DD step 42579999 vol min/aver 0.332 load imb.: force 10.1% pme mesh/force 1.142 Step Time 42580000 85160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54703e+03 2.44778e+04 1.79512e+04 1.85675e+02 3.45951e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59184e+04 -2.40239e+03 -2.58086e+05 6.22334e+02 -1.43327e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54228e+04 -8.79037e+04 1.53241e+06 2.96655e+02 9.60086e+01 Constr. rmsd 2.93879e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42580999 vol min/aver 0.302! load imb.: force 11.2% pme mesh/force 1.077 Step Time 42581000 85162.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62475e+03 2.48076e+04 1.79400e+04 1.64406e+02 3.36390e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62572e+04 -2.11395e+03 -2.58611e+05 6.37537e+02 -1.42929e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52108e+04 -8.77184e+04 1.53230e+06 2.95520e+02 -1.23291e+02 Constr. rmsd 2.95852e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42581999 vol min/aver 0.288! load imb.: force 9.7% pme mesh/force 1.066 Step Time 42582000 85164.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47381e+03 2.47181e+04 1.79231e+04 1.81643e+02 3.36662e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62427e+04 -2.23992e+03 -2.58691e+05 6.64765e+02 -1.43360e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62712e+04 -8.70891e+04 1.53240e+06 3.01196e+02 -8.85074e+01 Constr. rmsd 3.05990e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42582999 vol min/aver 0.304! load imb.: force 12.0% pme mesh/force 1.051 Step Time 42583000 85166.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67088e+03 2.45429e+04 1.79390e+04 1.64497e+02 3.52000e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64059e+04 -2.03078e+03 -2.58240e+05 6.43997e+02 -1.42384e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55716e+04 -8.68125e+04 1.53238e+06 2.97451e+02 3.57737e+02 Constr. rmsd 3.06265e-06 DD step 42583999 vol min/aver 0.297 load imb.: force 8.2% pme mesh/force 1.101 Step Time 42584000 85168.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40619e+03 2.48409e+04 1.79691e+04 2.12097e+02 3.38610e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61460e+04 -2.33047e+03 -2.57553e+05 6.18020e+02 -1.42305e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46332e+04 -8.76718e+04 1.53244e+06 2.92428e+02 5.19230e+01 Constr. rmsd 3.11983e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42584999 vol min/aver 0.308! load imb.: force 11.4% pme mesh/force 1.109 Step Time 42585000 85170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47204e+03 2.43405e+04 1.78882e+04 1.74944e+02 3.39393e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62244e+04 -2.44821e+03 -2.58096e+05 5.90897e+02 -1.43459e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57067e+04 -8.77521e+04 1.53251e+06 2.98174e+02 -1.48373e+02 Constr. rmsd 3.12529e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42585999 vol min/aver 0.311! load imb.: force 11.3% pme mesh/force 1.041 Step Time 42586000 85172.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37836e+03 2.45387e+04 1.77563e+04 1.80352e+02 3.37075e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59218e+04 -2.35438e+03 -2.58157e+05 6.00869e+02 -1.43764e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56971e+04 -8.80673e+04 1.53251e+06 2.98123e+02 1.29141e+01 Constr. rmsd 2.97045e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42586999 vol min/aver 0.340! load imb.: force 10.7% pme mesh/force 1.083 Step Time 42587000 85174.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56509e+03 2.43795e+04 1.78437e+04 1.85945e+02 3.49074e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63230e+04 -1.73837e+03 -2.59483e+05 6.44901e+02 -1.43788e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54622e+04 -8.83263e+04 1.53258e+06 2.96865e+02 -9.31622e+00 Constr. rmsd 2.96324e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42587999 vol min/aver 0.338! load imb.: force 11.4% pme mesh/force 1.078 Step Time 42588000 85176.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34560e+03 2.42025e+04 1.78172e+04 1.92516e+02 3.48568e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63454e+04 -2.23051e+03 -2.59153e+05 6.22287e+02 -1.44373e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58674e+04 -8.85051e+04 1.53264e+06 2.99034e+02 -2.36681e+02 Constr. rmsd 3.02060e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42588999 vol min/aver 0.328! load imb.: force 8.4% pme mesh/force 1.099 Step Time 42589000 85178.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53446e+03 2.45504e+04 1.77164e+04 1.70800e+02 3.38382e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63030e+04 -2.00212e+03 -2.58983e+05 6.38197e+02 -1.43688e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51641e+04 -8.85242e+04 1.53274e+06 2.95270e+02 -2.70353e+02 Constr. rmsd 2.99917e-06 DD step 42589999 vol min/aver 0.304 load imb.: force 9.6% pme mesh/force 1.063 Step Time 42590000 85180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59839e+03 2.45376e+04 1.77594e+04 1.72440e+02 3.28399e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60881e+04 -1.94554e+03 -2.59567e+05 6.37013e+02 -1.44436e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52437e+04 -8.91921e+04 1.53283e+06 2.95696e+02 2.64939e+00 Constr. rmsd 2.96369e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42590999 vol min/aver 0.292! load imb.: force 14.0% pme mesh/force 1.054 Step Time 42591000 85182.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42249e+03 2.42293e+04 1.78908e+04 1.85909e+02 3.48858e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61493e+04 -2.31508e+03 -2.59064e+05 6.36462e+02 -1.44377e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57574e+04 -8.86191e+04 1.53299e+06 2.98446e+02 1.12284e+02 Constr. rmsd 2.99853e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 42591999 vol min/aver 0.285! load imb.: force 8.3% pme mesh/force 1.048 Step Time 42592000 85184.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40790e+03 2.45809e+04 1.76992e+04 1.90764e+02 3.36214e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62203e+04 -2.00118e+03 -2.59193e+05 5.86794e+02 -1.44146e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56737e+04 -8.84728e+04 1.53306e+06 2.97998e+02 5.40551e+01 Constr. rmsd 3.15710e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 42592999 vol min/aver 0.274! load imb.: force 12.7% pme mesh/force 1.123 Step Time 42593000 85186.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44476e+03 2.43911e+04 1.78265e+04 1.86773e+02 3.41217e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59913e+04 -2.35586e+03 -2.59222e+05 6.27254e+02 -1.44698e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50386e+04 -8.96597e+04 1.53298e+06 2.94598e+02 -5.21682e+00 Constr. rmsd 3.03121e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42593999 vol min/aver 0.294! load imb.: force 11.5% pme mesh/force 1.044 Step Time 42594000 85188.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43648e+03 2.43027e+04 1.76844e+04 1.88746e+02 3.41319e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62105e+04 -1.85757e+03 -2.59679e+05 6.17065e+02 -1.44683e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55552e+04 -8.91281e+04 1.53313e+06 2.97364e+02 1.10146e+02 Constr. rmsd 3.01214e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42594999 vol min/aver 0.301! load imb.: force 9.4% pme mesh/force 1.070 Step Time 42595000 85190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47042e+03 2.44326e+04 1.77888e+04 2.32758e+02 3.40701e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63861e+04 -2.41986e+03 -2.59364e+05 6.36608e+02 -1.44430e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53951e+04 -8.90345e+04 1.53321e+06 2.96507e+02 -5.15538e+02 Constr. rmsd 3.06039e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42595999 vol min/aver 0.290! load imb.: force 9.7% pme mesh/force 1.042 Step Time 42596000 85192.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57811e+03 2.44162e+04 1.76860e+04 1.52107e+02 3.32820e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61655e+04 -1.79865e+03 -2.59766e+05 6.17417e+02 -1.44621e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51099e+04 -8.95111e+04 1.53308e+06 2.94980e+02 7.51665e+01 Constr. rmsd 2.89592e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 42596999 vol min/aver 0.293! load imb.: force 10.9% pme mesh/force 1.068 Step Time 42597000 85194.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51898e+03 2.41087e+04 1.76995e+04 1.92374e+02 3.36448e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61390e+04 -2.08608e+03 -2.59430e+05 6.51943e+02 -1.44841e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50803e+04 -8.97605e+04 1.53311e+06 2.94821e+02 -6.21904e+02 Constr. rmsd 3.04598e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 42597999 vol min/aver 0.301! load imb.: force 13.3% pme mesh/force 1.071 Step Time 42598000 85196.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55769e+03 2.40926e+04 1.78334e+04 2.12896e+02 3.44677e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60634e+04 -1.82424e+03 -2.59522e+05 6.14347e+02 -1.44525e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53280e+04 -8.91974e+04 1.53322e+06 2.96147e+02 2.98561e+02 Constr. rmsd 3.10418e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42598999 vol min/aver 0.329! load imb.: force 11.3% pme mesh/force 1.061 Step Time 42599000 85198.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42735e+03 2.43854e+04 1.78793e+04 1.94971e+02 3.54802e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63692e+04 -3.06486e+03 -2.58697e+05 6.18256e+02 -1.44339e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51423e+04 -8.91970e+04 1.53326e+06 2.95153e+02 -8.72950e+01 Constr. rmsd 2.99483e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42599999 vol min/aver 0.343! load imb.: force 10.8% pme mesh/force 1.070 Step Time 42600000 85200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38661e+03 2.47340e+04 1.77277e+04 1.48796e+02 3.50134e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62350e+04 -2.58125e+03 -2.58556e+05 5.65294e+02 -1.43838e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57796e+04 -8.80588e+04 1.53327e+06 2.98565e+02 1.83855e+02 Constr. rmsd 2.99509e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42600999 vol min/aver 0.351! load imb.: force 13.6% pme mesh/force 1.068 Step Time 42601000 85202.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47903e+03 2.43747e+04 1.76422e+04 1.92453e+02 3.36127e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61908e+04 -2.43006e+03 -2.58544e+05 6.21740e+02 -1.44112e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60385e+04 -8.80734e+04 1.53323e+06 2.99950e+02 -3.33023e+02 Constr. rmsd 3.10800e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42601999 vol min/aver 0.324! load imb.: force 9.2% pme mesh/force 1.091 Step Time 42602000 85204.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39703e+03 2.41674e+04 1.79358e+04 1.86754e+02 3.51491e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61989e+04 -2.49946e+03 -2.59130e+05 6.19544e+02 -1.44609e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49757e+04 -8.96335e+04 1.53348e+06 2.94262e+02 1.01422e+02 Constr. rmsd 3.04417e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42602999 vol min/aver 0.335! load imb.: force 10.1% pme mesh/force 1.114 Step Time 42603000 85206.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60714e+03 2.46177e+04 1.77719e+04 1.86153e+02 3.42263e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61253e+04 -2.72422e+03 -2.59363e+05 5.96921e+02 -1.44759e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46201e+04 -9.01390e+04 1.53373e+06 2.92358e+02 -3.46654e+02 Constr. rmsd 2.88969e-06 DD step 42603999 vol min/aver 0.374 load imb.: force 10.1% pme mesh/force 1.074 Step Time 42604000 85208.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51209e+03 2.42419e+04 1.77069e+04 2.07404e+02 3.31120e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61198e+04 -1.75016e+03 -2.60511e+05 6.41817e+02 -1.45520e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54257e+04 -9.00946e+04 1.53365e+06 2.96670e+02 2.09934e+02 Constr. rmsd 3.01966e-06 DD step 42604999 vol min/aver 0.348 load imb.: force 13.8% pme mesh/force 1.090 Step Time 42605000 85210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40346e+03 2.46798e+04 1.79363e+04 2.16641e+02 3.45638e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61610e+04 -2.59167e+03 -2.59196e+05 6.02041e+02 -1.44332e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53538e+04 -8.89782e+04 1.53353e+06 2.96285e+02 -3.24749e+02 Constr. rmsd 3.00732e-06 DD step 42605999 vol min/aver 0.359 load imb.: force 11.2% pme mesh/force 1.076 Step Time 42606000 85212.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52635e+03 2.44369e+04 1.78667e+04 1.77862e+02 3.31506e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61296e+04 -2.62536e+03 -2.58813e+05 6.09384e+02 -1.44377e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48665e+04 -8.95103e+04 1.53347e+06 2.93677e+02 -4.75987e+02 Constr. rmsd 3.03435e-06 DD step 42606999 vol min/aver 0.347 load imb.: force 9.8% pme mesh/force 1.074 Step Time 42607000 85214.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56161e+03 2.39842e+04 1.78968e+04 1.62714e+02 3.39306e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60549e+04 -1.82923e+03 -2.59661e+05 6.39267e+02 -1.44797e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53883e+04 -8.94091e+04 1.53335e+06 2.96470e+02 -9.76672e+01 Constr. rmsd 3.10759e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 42607999 vol min/aver 0.344! load imb.: force 8.9% pme mesh/force 1.122 Step Time 42608000 85216.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52231e+03 2.43546e+04 1.76610e+04 1.69070e+02 3.32279e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61985e+04 -1.80258e+03 -2.59988e+05 6.03698e+02 -1.44958e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58998e+04 -8.90585e+04 1.53349e+06 2.99208e+02 -1.19192e+02 Constr. rmsd 2.89810e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 42608999 vol min/aver 0.372! load imb.: force 10.0% pme mesh/force 1.098 Step Time 42609000 85218.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54580e+03 2.43559e+04 1.79923e+04 1.69298e+02 3.37060e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62188e+04 -2.37038e+03 -2.59266e+05 6.62269e+02 -1.44322e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51036e+04 -8.92182e+04 1.53361e+06 2.94946e+02 -2.83138e+02 Constr. rmsd 2.97289e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 42609999 vol min/aver 0.345! load imb.: force 12.7% pme mesh/force 1.058 Step Time 42610000 85220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44062e+03 2.43173e+04 1.81322e+04 2.03521e+02 3.49457e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58242e+04 -1.98960e+03 -2.59136e+05 6.66405e+02 -1.44046e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49868e+04 -8.90597e+04 1.53356e+06 2.94321e+02 1.36883e+02 Constr. rmsd 2.89554e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42610999 vol min/aver 0.344! load imb.: force 12.7% pme mesh/force 1.102 Step Time 42611000 85222.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46170e+03 2.44947e+04 1.78606e+04 1.48241e+02 3.44804e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58787e+04 -2.00832e+03 -2.58999e+05 6.44941e+02 -1.44070e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56565e+04 -8.84137e+04 1.53370e+06 2.97906e+02 2.62173e+02 Constr. rmsd 2.98307e-06 DD step 42611999 vol min/aver 0.353 load imb.: force 9.6% pme mesh/force 1.131 Step Time 42612000 85224.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58544e+03 2.40837e+04 1.79082e+04 1.83101e+02 3.45376e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63484e+04 -2.01670e+03 -2.59422e+05 5.90750e+02 -1.44285e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53524e+04 -8.89327e+04 1.53367e+06 2.96278e+02 -5.36397e+00 Constr. rmsd 3.14859e-06 DD step 42612999 vol min/aver 0.298 load imb.: force 12.2% pme mesh/force 1.076 Step Time 42613000 85226.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41536e+03 2.39902e+04 1.79476e+04 1.92698e+02 3.30413e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60186e+04 -2.23610e+03 -2.59589e+05 6.74805e+02 -1.45281e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49767e+04 -9.03048e+04 1.53369e+06 2.94267e+02 -2.69352e+02 Constr. rmsd 2.98379e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42613999 vol min/aver 0.316! load imb.: force 11.1% pme mesh/force 1.059 Step Time 42614000 85228.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57983e+03 2.43217e+04 1.80464e+04 1.75757e+02 3.40989e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58221e+04 -2.91132e+03 -2.57860e+05 6.26479e+02 -1.43789e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52661e+04 -8.85227e+04 1.53366e+06 2.95816e+02 -4.79162e+02 Constr. rmsd 2.91244e-06 DD step 42614999 vol min/aver 0.330 load imb.: force 9.6% pme mesh/force 1.070 Step Time 42615000 85230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48301e+03 2.46957e+04 1.79028e+04 1.72847e+02 3.57215e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60051e+04 -2.47470e+03 -2.58210e+05 6.24749e+02 -1.43229e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50579e+04 -8.81709e+04 1.53363e+06 2.94701e+02 1.52737e+02 Constr. rmsd 2.89388e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42615999 vol min/aver 0.334! load imb.: force 9.9% pme mesh/force 1.061 Step Time 42616000 85232.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64430e+03 2.42666e+04 1.78390e+04 1.84800e+02 3.32302e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58216e+04 -2.52854e+03 -2.58395e+05 6.66906e+02 -1.44177e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57025e+04 -8.84750e+04 1.53360e+06 2.98152e+02 -2.30219e+02 Constr. rmsd 3.01054e-06 DD step 42616999 vol min/aver 0.354 load imb.: force 10.0% pme mesh/force 1.070 Step Time 42617000 85234.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37367e+03 2.46121e+04 1.79924e+04 1.72484e+02 3.52401e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56671e+04 -2.16362e+03 -2.58273e+05 6.28641e+02 -1.43466e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56895e+04 -8.77767e+04 1.53383e+06 2.98082e+02 1.04151e+02 Constr. rmsd 3.09851e-06 DD step 42617999 vol min/aver 0.342 load imb.: force 9.1% pme mesh/force 1.083 Step Time 42618000 85236.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55818e+03 2.43489e+04 1.78671e+04 1.62169e+02 3.40536e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59108e+04 -2.74793e+03 -2.58421e+05 6.43905e+02 -1.44273e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48322e+04 -8.94407e+04 1.53398e+06 2.93493e+02 -4.37371e+02 Constr. rmsd 3.02864e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42618999 vol min/aver 0.358! load imb.: force 9.8% pme mesh/force 1.102 Step Time 42619000 85238.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36714e+03 2.42951e+04 1.77697e+04 1.95192e+02 3.42221e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57546e+04 -2.27966e+03 -2.58255e+05 6.11980e+02 -1.44119e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48087e+04 -8.93101e+04 1.53404e+06 2.93368e+02 5.41377e+02 Constr. rmsd 2.98555e-06 DD step 42619999 vol min/aver 0.368 load imb.: force 10.3% pme mesh/force 1.072 Step Time 42620000 85240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51422e+03 2.39074e+04 1.79047e+04 2.03361e+02 3.38689e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59798e+04 -1.78668e+03 -2.59742e+05 6.25462e+02 -1.45007e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46398e+04 -9.03674e+04 1.53403e+06 2.92464e+02 3.10201e+02 Constr. rmsd 3.14134e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42620999 vol min/aver 0.376! load imb.: force 9.4% pme mesh/force 1.093 Step Time 42621000 85242.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44423e+03 2.40286e+04 1.77802e+04 1.85890e+02 3.32942e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58983e+04 -1.86578e+03 -2.60224e+05 6.17132e+02 -1.45806e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49678e+04 -9.08379e+04 1.53411e+06 2.94219e+02 3.80333e+02 Constr. rmsd 3.20218e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42621999 vol min/aver 0.371! load imb.: force 10.8% pme mesh/force 1.089 Step Time 42622000 85244.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45392e+03 2.45509e+04 1.77314e+04 1.81730e+02 3.44217e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56751e+04 -2.27577e+03 -2.59007e+05 6.45497e+02 -1.44602e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47762e+04 -8.98256e+04 1.53411e+06 2.93194e+02 7.88653e+01 Constr. rmsd 3.01576e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42622999 vol min/aver 0.368! load imb.: force 13.8% pme mesh/force 1.089 Step Time 42623000 85246.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54348e+03 2.41898e+04 1.78567e+04 1.76410e+02 3.44216e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59597e+04 -2.09696e+03 -2.58778e+05 6.46264e+02 -1.44060e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55019e+04 -8.85583e+04 1.53402e+06 2.97078e+02 6.85949e+01 Constr. rmsd 2.96826e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42623999 vol min/aver 0.375! load imb.: force 8.5% pme mesh/force 1.092 Step Time 42624000 85248.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.74127e+03 2.43568e+04 1.77982e+04 1.94701e+02 3.39383e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60098e+04 -1.83405e+03 -2.59220e+05 6.11947e+02 -1.43947e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55626e+04 -8.83845e+04 1.53414e+06 2.97403e+02 3.59022e+01 Constr. rmsd 3.08920e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42624999 vol min/aver 0.353! load imb.: force 10.8% pme mesh/force 1.119 Step Time 42625000 85250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40204e+03 2.42820e+04 1.80277e+04 1.70900e+02 3.41736e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58013e+04 -1.76546e+03 -2.59516e+05 6.12794e+02 -1.44567e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55231e+04 -8.90439e+04 1.53438e+06 2.97192e+02 2.75283e+02 Constr. rmsd 2.86515e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42625999 vol min/aver 0.318! load imb.: force 13.1% pme mesh/force 1.045 Step Time 42626000 85252.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46989e+03 2.40289e+04 1.79063e+04 2.08963e+02 3.46210e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58741e+04 -2.55992e+03 -2.58722e+05 5.93847e+02 -1.44737e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54453e+04 -8.92921e+04 1.53439e+06 2.96775e+02 5.89058e+01 Constr. rmsd 3.10575e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42626999 vol min/aver 0.315! load imb.: force 11.6% pme mesh/force 1.049 Step Time 42627000 85254.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41818e+03 2.45559e+04 1.80469e+04 1.70128e+02 3.44030e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59623e+04 -2.55797e+03 -2.58787e+05 6.41260e+02 -1.44110e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54961e+04 -8.86134e+04 1.53442e+06 2.97047e+02 1.72005e+02 Constr. rmsd 3.01322e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42627999 vol min/aver 0.300! load imb.: force 11.7% pme mesh/force 1.081 Step Time 42628000 85256.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46489e+03 2.41152e+04 1.78748e+04 1.55402e+02 3.49308e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61039e+04 -2.06270e+03 -2.59846e+05 6.32167e+02 -1.45069e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52286e+04 -8.98401e+04 1.53446e+06 2.95615e+02 2.61053e+02 Constr. rmsd 2.95478e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42628999 vol min/aver 0.323! load imb.: force 14.4% pme mesh/force 1.103 Step Time 42629000 85258.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47257e+03 2.42048e+04 1.78371e+04 1.89711e+02 3.44709e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59788e+04 -1.30002e+03 -2.60651e+05 6.00683e+02 -1.45220e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50759e+04 -9.01443e+04 1.53435e+06 2.94798e+02 3.85160e+02 Constr. rmsd 2.94245e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42629999 vol min/aver 0.307! load imb.: force 11.1% pme mesh/force 1.081 Step Time 42630000 85260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52297e+03 2.42729e+04 1.79508e+04 1.75223e+02 3.44769e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58010e+04 -1.70503e+03 -2.59982e+05 6.40737e+02 -1.44876e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41802e+04 -9.06957e+04 1.53453e+06 2.90004e+02 2.65239e+02 Constr. rmsd 3.01069e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42630999 vol min/aver 0.300! load imb.: force 10.5% pme mesh/force 1.077 Step Time 42631000 85262.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46853e+03 2.42186e+04 1.80384e+04 1.56547e+02 3.44830e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59609e+04 -2.29162e+03 -2.59501e+05 6.23834e+02 -1.44878e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52449e+04 -8.96328e+04 1.53449e+06 2.95702e+02 -7.25128e+01 Constr. rmsd 3.01583e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42631999 vol min/aver 0.333! load imb.: force 11.3% pme mesh/force 1.087 Step Time 42632000 85264.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48524e+03 2.47224e+04 1.79039e+04 1.75491e+02 3.37826e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58997e+04 -2.13417e+03 -2.59364e+05 6.34601e+02 -1.44298e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57302e+04 -8.85682e+04 1.53469e+06 2.98300e+02 6.47167e+01 Constr. rmsd 3.03179e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42632999 vol min/aver 0.344! load imb.: force 9.2% pme mesh/force 1.096 Step Time 42633000 85266.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56723e+03 2.47957e+04 1.78031e+04 1.99126e+02 3.34628e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61477e+04 -2.54601e+03 -2.59236e+05 6.22136e+02 -1.44301e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51713e+04 -8.91294e+04 1.53483e+06 2.95308e+02 7.61237e+01 Constr. rmsd 2.96955e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42633999 vol min/aver 0.373! load imb.: force 14.1% pme mesh/force 1.071 Step Time 42634000 85268.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43272e+03 2.42529e+04 1.78087e+04 1.92360e+02 3.48617e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61611e+04 -1.86233e+03 -2.59560e+05 6.20337e+02 -1.44469e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49043e+04 -8.95642e+04 1.53468e+06 2.93879e+02 -7.44594e+01 Constr. rmsd 2.94205e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42634999 vol min/aver 0.330! load imb.: force 13.0% pme mesh/force 1.109 Step Time 42635000 85270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52982e+03 2.43436e+04 1.78851e+04 1.71441e+02 3.42253e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62613e+04 -2.14473e+03 -2.59732e+05 6.86752e+02 -1.44576e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55173e+04 -8.90584e+04 1.53471e+06 2.97161e+02 2.15017e+02 Constr. rmsd 3.16226e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 42635999 vol min/aver 0.343! load imb.: force 9.7% pme mesh/force 1.081 Step Time 42636000 85272.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42885e+03 2.44072e+04 1.78289e+04 1.83049e+02 3.34859e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59608e+04 -2.30377e+03 -2.58936e+05 6.02325e+02 -1.44481e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50588e+04 -8.94218e+04 1.53463e+06 2.94706e+02 -1.59049e+02 Constr. rmsd 2.92797e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42636999 vol min/aver 0.313! load imb.: force 7.3% pme mesh/force 1.078 Step Time 42637000 85274.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59909e+03 2.43843e+04 1.78881e+04 1.91881e+02 3.52579e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62075e+04 -1.80892e+03 -2.59602e+05 6.32859e+02 -1.43982e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48360e+04 -8.91457e+04 1.53470e+06 2.93514e+02 5.50691e+02 Constr. rmsd 2.99406e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42637999 vol min/aver 0.313! load imb.: force 10.7% pme mesh/force 1.127 Step Time 42638000 85276.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38211e+03 2.43400e+04 1.78223e+04 1.76358e+02 3.53687e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63259e+04 -2.72243e+03 -2.58784e+05 6.29988e+02 -1.44293e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50775e+04 -8.92157e+04 1.53471e+06 2.94806e+02 4.51076e+02 Constr. rmsd 2.98892e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 42638999 vol min/aver 0.329! load imb.: force 9.4% pme mesh/force 1.114 Step Time 42639000 85278.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46777e+03 2.43714e+04 1.80844e+04 1.87885e+02 3.41871e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58207e+04 -1.88685e+03 -2.59426e+05 6.20917e+02 -1.44341e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49920e+04 -8.93493e+04 1.53475e+06 2.94349e+02 2.94662e+02 Constr. rmsd 3.06088e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 42639999 vol min/aver 0.321! load imb.: force 11.2% pme mesh/force 1.122 Step Time 42640000 85280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50026e+03 2.47358e+04 1.79872e+04 2.29925e+02 3.50597e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59367e+04 -2.28178e+03 -2.58755e+05 6.31659e+02 -1.43509e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53938e+04 -8.81152e+04 1.53496e+06 2.96500e+02 3.14212e+02 Constr. rmsd 2.91060e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42640999 vol min/aver 0.335! load imb.: force 10.9% pme mesh/force 1.070 Step Time 42641000 85282.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52428e+03 2.44878e+04 1.78873e+04 1.52111e+02 3.42179e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58382e+04 -2.30000e+03 -2.58675e+05 6.11942e+02 -1.44051e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47916e+04 -8.92596e+04 1.53487e+06 2.93276e+02 -1.33265e+02 Constr. rmsd 3.10546e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42641999 vol min/aver 0.365! load imb.: force 11.5% pme mesh/force 1.100 Step Time 42642000 85284.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37922e+03 2.40536e+04 1.80004e+04 1.93220e+02 3.47433e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59487e+04 -1.93954e+03 -2.59809e+05 5.95251e+02 -1.45104e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49554e+04 -9.01487e+04 1.53504e+06 2.94153e+02 3.55679e+02 Constr. rmsd 2.94919e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 42642999 vol min/aver 0.380! load imb.: force 10.8% pme mesh/force 1.083 Step Time 42643000 85286.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38738e+03 2.44681e+04 1.79239e+04 1.93274e+02 3.46276e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58620e+04 -2.52871e+03 -2.59209e+05 6.13028e+02 -1.44828e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46534e+04 -9.01742e+04 1.53504e+06 2.92536e+02 3.88997e+01 Constr. rmsd 2.82789e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42643999 vol min/aver 0.350! load imb.: force 9.6% pme mesh/force 1.074 Step Time 42644000 85288.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43221e+03 2.37344e+04 1.79663e+04 2.10497e+02 3.45464e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60274e+04 -2.77115e+03 -2.59685e+05 5.90647e+02 -1.46040e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47887e+04 -9.12513e+04 1.53517e+06 2.93261e+02 -1.53806e+02 Constr. rmsd 2.94851e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42644999 vol min/aver 0.350! load imb.: force 10.5% pme mesh/force 1.068 Step Time 42645000 85290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44105e+03 2.46652e+04 1.80760e+04 2.02898e+02 3.56485e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58284e+04 -2.20468e+03 -2.59324e+05 5.96612e+02 -1.44154e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53929e+04 -8.87610e+04 1.53519e+06 2.96495e+02 8.47188e+01 Constr. rmsd 2.98640e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42645999 vol min/aver 0.339! load imb.: force 14.7% pme mesh/force 1.069 Step Time 42646000 85292.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56255e+03 2.41766e+04 1.79402e+04 1.94076e+02 3.54647e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61791e+04 -1.85946e+03 -2.59500e+05 6.47798e+02 -1.44112e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50566e+04 -8.90558e+04 1.53519e+06 2.94695e+02 5.79244e+02 Constr. rmsd 2.85884e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 42646999 vol min/aver 0.363! load imb.: force 9.4% pme mesh/force 1.062 Step Time 42647000 85294.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37118e+03 2.40768e+04 1.79641e+04 2.23201e+02 3.52306e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61409e+04 -2.67190e+03 -2.58954e+05 6.39486e+02 -1.44688e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47384e+04 -8.99492e+04 1.53513e+06 2.92992e+02 -3.31028e+01 Constr. rmsd 3.04426e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 42647999 vol min/aver 0.353! load imb.: force 9.9% pme mesh/force 1.079 Step Time 42648000 85296.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58414e+03 2.39709e+04 1.79700e+04 1.68597e+02 3.45391e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63047e+04 -2.29404e+03 -2.59265e+05 6.23423e+02 -1.44484e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46414e+04 -8.98422e+04 1.53504e+06 2.92472e+02 -2.85019e+02 Constr. rmsd 2.91660e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42648999 vol min/aver 0.374! load imb.: force 12.7% pme mesh/force 1.075 Step Time 42649000 85298.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46169e+03 2.43256e+04 1.78891e+04 1.82618e+02 3.49036e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61599e+04 -2.17294e+03 -2.58725e+05 6.25145e+02 -1.43763e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56915e+04 -8.80718e+04 1.53504e+06 2.98093e+02 2.94350e+01 Constr. rmsd 3.07383e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42649999 vol min/aver 0.353! load imb.: force 10.3% pme mesh/force 1.067 Step Time 42650000 85300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31401e+03 2.46797e+04 1.77238e+04 2.12284e+02 3.36699e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60852e+04 -2.09028e+03 -2.58961e+05 6.04721e+02 -1.44065e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51305e+04 -8.89342e+04 1.53515e+06 2.95090e+02 5.78496e+01 Constr. rmsd 3.06455e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42650999 vol min/aver 0.361! load imb.: force 10.9% pme mesh/force 1.078 Step Time 42651000 85302.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48014e+03 2.41653e+04 1.80960e+04 2.11987e+02 3.48727e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60620e+04 -2.22061e+03 -2.58727e+05 6.56928e+02 -1.43788e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59858e+04 -8.78022e+04 1.53519e+06 2.99668e+02 3.33240e+02 Constr. rmsd 3.16031e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42651999 vol min/aver 0.367! load imb.: force 12.6% pme mesh/force 1.077 Step Time 42652000 85304.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46936e+03 2.45331e+04 1.80456e+04 2.42263e+02 3.48458e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58681e+04 -2.18482e+03 -2.58610e+05 6.24154e+02 -1.43528e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54908e+04 -8.80370e+04 1.53521e+06 2.97018e+02 -1.64365e+02 Constr. rmsd 3.06960e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42652999 vol min/aver 0.370! load imb.: force 7.9% pme mesh/force 1.104 Step Time 42653000 85306.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51069e+03 2.43090e+04 1.80804e+04 1.95253e+02 3.52653e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60645e+04 -2.45026e+03 -2.58086e+05 6.44873e+02 -1.43205e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51817e+04 -8.80237e+04 1.53529e+06 2.95364e+02 3.72975e+02 Constr. rmsd 2.88243e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42653999 vol min/aver 0.349! load imb.: force 11.5% pme mesh/force 1.084 Step Time 42654000 85308.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68087e+03 2.41185e+04 1.78713e+04 1.84880e+02 3.34992e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62228e+04 -2.18587e+03 -2.59539e+05 6.11321e+02 -1.44685e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55533e+04 -8.91315e+04 1.53536e+06 2.97353e+02 -4.62964e+02 Constr. rmsd 2.87351e-06 DD step 42654999 vol min/aver 0.345 load imb.: force 10.6% pme mesh/force 1.084 Step Time 42655000 85310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72755e+03 2.43200e+04 1.79727e+04 1.93487e+02 3.47892e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61777e+04 -2.48338e+03 -2.58326e+05 5.97290e+02 -1.43341e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51125e+04 -8.82290e+04 1.53550e+06 2.94994e+02 -7.28133e+01 Constr. rmsd 2.95776e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42655999 vol min/aver 0.349! load imb.: force 10.1% pme mesh/force 1.074 Step Time 42656000 85312.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47483e+03 2.43218e+04 1.81237e+04 2.01144e+02 3.41140e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59631e+04 -2.71772e+03 -2.58359e+05 6.18692e+02 -1.43962e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55762e+04 -8.83858e+04 1.53552e+06 2.97476e+02 5.47914e+01 Constr. rmsd 3.02500e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 42656999 vol min/aver 0.347! load imb.: force 10.1% pme mesh/force 1.099 Step Time 42657000 85314.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39714e+03 2.43532e+04 1.79800e+04 1.84055e+02 3.45051e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57761e+04 -2.09800e+03 -2.59322e+05 6.14116e+02 -1.44665e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46813e+04 -8.99838e+04 1.53568e+06 2.92686e+02 4.43876e+02 Constr. rmsd 2.80237e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 42657999 vol min/aver 0.368! load imb.: force 11.5% pme mesh/force 1.084 Step Time 42658000 85316.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68844e+03 2.41965e+04 1.80108e+04 1.96165e+02 3.35203e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59631e+04 -2.66516e+03 -2.58453e+05 6.11633e+02 -1.44099e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58632e+04 -8.82362e+04 1.53574e+06 2.99012e+02 -9.63720e+01 Constr. rmsd 3.04889e-06 DD step 42658999 vol min/aver 0.349 load imb.: force 10.0% pme mesh/force 1.067 Step Time 42659000 85318.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.74397e+03 2.41534e+04 1.81151e+04 1.71221e+02 3.48009e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59205e+04 -2.39051e+03 -2.58375e+05 6.14588e+02 -1.43566e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53141e+04 -8.82522e+04 1.53562e+06 2.96073e+02 -1.82275e+01 Constr. rmsd 3.02130e-06 DD step 42659999 vol min/aver 0.332 load imb.: force 10.0% pme mesh/force 1.095 Step Time 42660000 85320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55292e+03 2.45143e+04 1.79481e+04 2.38368e+02 3.44203e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57819e+04 -2.06111e+03 -2.59382e+05 6.36862e+02 -1.44328e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47535e+04 -8.95750e+04 1.53567e+06 2.93072e+02 3.28259e+02 Constr. rmsd 2.94165e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 42660999 vol min/aver 0.340! load imb.: force 8.8% pme mesh/force 1.093 Step Time 42661000 85322.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44418e+03 2.43056e+04 1.80012e+04 1.77959e+02 3.41235e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58679e+04 -2.87327e+03 -2.59135e+05 6.41197e+02 -1.45158e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46970e+04 -9.04606e+04 1.53578e+06 2.92770e+02 -5.81667e+02 Constr. rmsd 3.10566e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42661999 vol min/aver 0.333! load imb.: force 11.3% pme mesh/force 1.062 Step Time 42662000 85324.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28718e+03 2.46273e+04 1.79975e+04 1.87454e+02 3.48190e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58093e+04 -1.93876e+03 -2.59454e+05 6.17407e+02 -1.44385e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46072e+04 -8.97775e+04 1.53584e+06 2.92289e+02 2.47219e+02 Constr. rmsd 3.02653e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42662999 vol min/aver 0.318! load imb.: force 9.8% pme mesh/force 1.062 Step Time 42663000 85326.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56853e+03 2.39840e+04 1.77715e+04 1.81257e+02 3.46117e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58386e+04 -1.72750e+03 -2.59813e+05 6.38779e+02 -1.45097e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46393e+04 -9.04572e+04 1.53581e+06 2.92461e+02 6.95136e+02 Constr. rmsd 2.92292e-06 DD step 42663999 vol min/aver 0.312 load imb.: force 11.4% pme mesh/force 1.067 Step Time 42664000 85328.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58898e+03 2.41786e+04 1.80381e+04 1.88264e+02 3.47461e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57889e+04 -2.07076e+03 -2.59254e+05 6.20585e+02 -1.44446e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45599e+04 -8.98863e+04 1.53589e+06 2.92036e+02 1.46227e+01 Constr. rmsd 2.89339e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42664999 vol min/aver 0.323! load imb.: force 12.7% pme mesh/force 1.062 Step Time 42665000 85330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33796e+03 2.43369e+04 1.80040e+04 1.62227e+02 3.47234e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56392e+04 -1.94444e+03 -2.58850e+05 6.26732e+02 -1.44215e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52273e+04 -8.89875e+04 1.53597e+06 2.95608e+02 6.58664e+02 Constr. rmsd 2.91682e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42665999 vol min/aver 0.322! load imb.: force 11.1% pme mesh/force 1.115 Step Time 42666000 85332.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64140e+03 2.46632e+04 1.79756e+04 1.96779e+02 3.44934e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57505e+04 -2.20310e+03 -2.58533e+05 5.87806e+02 -1.43471e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58966e+04 -8.75749e+04 1.53607e+06 2.99191e+02 1.04144e+02 Constr. rmsd 2.99897e-06 DD step 42666999 vol min/aver 0.332 load imb.: force 11.2% pme mesh/force 1.085 Step Time 42667000 85334.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51359e+03 2.41373e+04 1.79669e+04 1.73674e+02 3.47932e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57629e+04 -2.77373e+03 -2.58121e+05 6.13152e+02 -1.44247e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54798e+04 -8.87676e+04 1.53599e+06 2.96960e+02 1.13281e+02 Constr. rmsd 2.97527e-06 DD step 42667999 vol min/aver 0.364 load imb.: force 10.0% pme mesh/force 1.124 Step Time 42668000 85336.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55605e+03 2.44286e+04 1.80741e+04 1.88979e+02 3.42995e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59233e+04 -2.75826e+03 -2.57669e+05 6.54846e+02 -1.43171e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52595e+04 -8.79118e+04 1.53598e+06 2.95781e+02 2.09033e+02 Constr. rmsd 2.99835e-06 DD step 42668999 vol min/aver 0.347 load imb.: force 9.3% pme mesh/force 1.099 Step Time 42669000 85338.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63855e+03 2.47107e+04 1.79108e+04 2.27297e+02 3.35595e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57823e+04 -2.33578e+03 -2.58493e+05 5.90400e+02 -1.43612e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53347e+04 -8.82776e+04 1.53605e+06 2.96183e+02 5.39279e+02 Constr. rmsd 2.96394e-06 DD step 42669999 vol min/aver 0.316 load imb.: force 9.3% pme mesh/force 1.092 Step Time 42670000 85340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53484e+03 2.46800e+04 1.79432e+04 1.65257e+02 3.39117e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56315e+04 -2.57806e+03 -2.57673e+05 6.34093e+02 -1.43271e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61270e+04 -8.71444e+04 1.53607e+06 3.00424e+02 1.38442e+02 Constr. rmsd 3.13335e-06 DD step 42670999 vol min/aver 0.332 load imb.: force 10.9% pme mesh/force 1.089 Step Time 42671000 85342.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53814e+03 2.42893e+04 1.83795e+04 1.83293e+02 3.46042e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57625e+04 -2.98841e+03 -2.58335e+05 6.37650e+02 -1.44073e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55056e+04 -8.85669e+04 1.53614e+06 2.97098e+02 7.60693e+00 Constr. rmsd 2.99980e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42671999 vol min/aver 0.337! load imb.: force 14.1% pme mesh/force 1.060 Step Time 42672000 85344.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55841e+03 2.40535e+04 1.79922e+04 1.63147e+02 3.46961e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59330e+04 -1.93668e+03 -2.59214e+05 6.09404e+02 -1.44371e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55479e+04 -8.88232e+04 1.53597e+06 2.97325e+02 -1.50046e+01 Constr. rmsd 2.98825e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42672999 vol min/aver 0.353! load imb.: force 9.5% pme mesh/force 1.089 Step Time 42673000 85346.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41632e+03 2.42626e+04 1.82659e+04 1.95885e+02 3.51442e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56130e+04 -2.06249e+03 -2.59703e+05 6.22485e+02 -1.44875e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49316e+04 -8.99437e+04 1.53622e+06 2.94025e+02 -2.40111e+02 Constr. rmsd 2.94178e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42673999 vol min/aver 0.362! load imb.: force 11.4% pme mesh/force 1.096 Step Time 42674000 85348.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23171e+03 2.45089e+04 1.80518e+04 2.15967e+02 3.47833e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57137e+04 -2.43747e+03 -2.59010e+05 6.69254e+02 -1.44578e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52977e+04 -8.92799e+04 1.53622e+06 2.95985e+02 2.04384e+02 Constr. rmsd 3.07751e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42674999 vol min/aver 0.342! load imb.: force 10.4% pme mesh/force 1.113 Step Time 42675000 85350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54727e+03 2.46645e+04 1.80898e+04 1.82985e+02 3.52750e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58923e+04 -2.33618e+03 -2.58172e+05 5.90491e+02 -1.43013e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55111e+04 -8.75023e+04 1.53623e+06 2.97127e+02 2.43289e+02 Constr. rmsd 2.98196e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42675999 vol min/aver 0.359! load imb.: force 10.4% pme mesh/force 1.132 Step Time 42676000 85352.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36404e+03 2.41060e+04 1.79764e+04 1.74563e+02 3.50415e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61862e+04 -2.38740e+03 -2.59094e+05 5.93726e+02 -1.44576e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53042e+04 -8.92721e+04 1.53617e+06 2.96020e+02 -5.87548e+01 Constr. rmsd 3.02541e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42676999 vol min/aver 0.361! load imb.: force 9.1% pme mesh/force 1.067 Step Time 42677000 85354.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52168e+03 2.45405e+04 1.81012e+04 1.75609e+02 3.46420e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57012e+04 -2.27117e+03 -2.59310e+05 6.27553e+02 -1.44450e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54106e+04 -8.90390e+04 1.53622e+06 2.96589e+02 -6.69595e+02 Constr. rmsd 2.98559e-06 DD step 42677999 vol min/aver 0.348 load imb.: force 11.6% pme mesh/force 1.095 Step Time 42678000 85356.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49470e+03 2.39767e+04 1.81785e+04 1.62113e+02 3.56120e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58148e+04 -2.11076e+03 -2.58857e+05 6.24302e+02 -1.44156e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59987e+04 -8.81569e+04 1.53625e+06 2.99737e+02 3.12753e+02 Constr. rmsd 3.18322e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42678999 vol min/aver 0.364! load imb.: force 10.5% pme mesh/force 1.101 Step Time 42679000 85358.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38623e+03 2.44333e+04 1.80705e+04 1.53522e+02 3.43641e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56432e+04 -2.50658e+03 -2.57965e+05 6.31777e+02 -1.43717e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54460e+04 -8.82706e+04 1.53629e+06 2.96779e+02 1.46841e+00 Constr. rmsd 2.98620e-06 DD step 42679999 vol min/aver 0.375 load imb.: force 10.9% pme mesh/force 1.091 Step Time 42680000 85360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56387e+03 2.42892e+04 1.80466e+04 1.95378e+02 3.45274e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59028e+04 -2.51034e+03 -2.58710e+05 6.03409e+02 -1.44166e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56211e+04 -8.85449e+04 1.53639e+06 2.97716e+02 1.77218e+02 Constr. rmsd 2.97919e-06 DD step 42680999 vol min/aver 0.346 load imb.: force 9.5% pme mesh/force 1.084 Step Time 42681000 85362.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60027e+03 2.41030e+04 1.79690e+04 1.61527e+02 3.40187e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58710e+04 -2.34463e+03 -2.58620e+05 5.75327e+02 -1.44282e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50305e+04 -8.92519e+04 1.53645e+06 2.94555e+02 3.82626e+02 Constr. rmsd 3.06537e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42681999 vol min/aver 0.378! load imb.: force 12.0% pme mesh/force 1.063 Step Time 42682000 85364.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51191e+03 2.44948e+04 1.80425e+04 2.00614e+02 3.40593e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58084e+04 -2.25820e+03 -2.58990e+05 6.30063e+02 -1.44154e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50630e+04 -8.90909e+04 1.53650e+06 2.94729e+02 7.67412e+01 Constr. rmsd 3.02089e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42682999 vol min/aver 0.358! load imb.: force 10.4% pme mesh/force 1.114 Step Time 42683000 85366.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57121e+03 2.46100e+04 1.79882e+04 1.89599e+02 3.42019e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56932e+04 -1.70657e+03 -2.58833e+05 5.77761e+02 -1.43490e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56399e+04 -8.78497e+04 1.53661e+06 2.97817e+02 2.81438e+02 Constr. rmsd 3.02919e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42683999 vol min/aver 0.354! load imb.: force 12.9% pme mesh/force 1.059 Step Time 42684000 85368.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60844e+03 2.44313e+04 1.79725e+04 2.13560e+02 3.38418e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58467e+04 -2.83747e+03 -2.57949e+05 6.29782e+02 -1.43700e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53968e+04 -8.83030e+04 1.53651e+06 2.96515e+02 -5.43312e+02 Constr. rmsd 3.22194e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42684999 vol min/aver 0.341! load imb.: force 13.3% pme mesh/force 1.066 Step Time 42685000 85370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52124e+03 2.46178e+04 1.79820e+04 1.82339e+02 3.39431e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57703e+04 -2.69845e+03 -2.58394e+05 6.23803e+02 -1.44000e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60724e+04 -8.79278e+04 1.53664e+06 3.00132e+02 1.60649e+02 Constr. rmsd 2.98424e-06 DD step 42685999 vol min/aver 0.343 load imb.: force 10.4% pme mesh/force 1.126 Step Time 42686000 85372.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34021e+03 2.40980e+04 1.80722e+04 1.86083e+02 3.47847e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59814e+04 -2.67661e+03 -2.58812e+05 6.21705e+02 -1.44711e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59137e+04 -8.87972e+04 1.53671e+06 2.99282e+02 1.55753e+02 Constr. rmsd 2.96372e-06 DD step 42686999 vol min/aver 0.343 load imb.: force 11.1% pme mesh/force 1.076 Step Time 42687000 85374.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56377e+03 2.44713e+04 1.80041e+04 1.76821e+02 3.23644e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56497e+04 -2.35927e+03 -2.58641e+05 5.87931e+02 -1.44310e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61791e+04 -8.81313e+04 1.53681e+06 3.00703e+02 5.29527e+01 Constr. rmsd 3.16903e-06 DD step 42687999 vol min/aver 0.349 load imb.: force 10.8% pme mesh/force 1.066 Step Time 42688000 85376.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50874e+03 2.47137e+04 1.78916e+04 1.59708e+02 3.42501e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55959e+04 -1.85690e+03 -2.58659e+05 5.98097e+02 -1.43623e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59008e+04 -8.77226e+04 1.53675e+06 2.99213e+02 8.09939e+01 Constr. rmsd 3.05230e-06 DD step 42688999 vol min/aver 0.348 load imb.: force 9.9% pme mesh/force 1.086 Step Time 42689000 85378.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48812e+03 2.43409e+04 1.81000e+04 1.87873e+02 3.45665e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58955e+04 -2.41234e+03 -2.58030e+05 6.24444e+02 -1.43349e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56244e+04 -8.77249e+04 1.53659e+06 2.97734e+02 2.27138e+02 Constr. rmsd 3.04360e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42689999 vol min/aver 0.348! load imb.: force 11.7% pme mesh/force 1.079 Step Time 42690000 85380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49574e+03 2.43543e+04 1.80175e+04 2.34396e+02 3.52147e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61102e+04 -1.61481e+03 -2.59227e+05 6.07482e+02 -1.43501e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58151e+04 -8.76856e+04 1.53664e+06 2.98754e+02 1.88891e+02 Constr. rmsd 3.08331e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42690999 vol min/aver 0.336! load imb.: force 11.9% pme mesh/force 1.112 Step Time 42691000 85382.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55344e+03 2.41780e+04 1.79277e+04 1.50195e+02 3.38802e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60290e+04 -2.05359e+03 -2.59146e+05 6.46785e+02 -1.44326e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51792e+04 -8.91467e+04 1.53672e+06 2.95351e+02 -8.96959e+01 Constr. rmsd 3.00451e-06 DD step 42691999 vol min/aver 0.327 load imb.: force 7.5% pme mesh/force 1.090 Step Time 42692000 85384.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47304e+03 2.42254e+04 1.78189e+04 1.78434e+02 3.42506e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59334e+04 -2.53316e+03 -2.58540e+05 6.21295e+02 -1.44397e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52181e+04 -8.91791e+04 1.53676e+06 2.95559e+02 -1.95942e+02 Constr. rmsd 3.05327e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42692999 vol min/aver 0.329! load imb.: force 9.9% pme mesh/force 1.068 Step Time 42693000 85386.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52425e+03 2.44426e+04 1.80085e+04 1.82730e+02 3.52834e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60824e+04 -2.34110e+03 -2.58903e+05 5.93447e+02 -1.43882e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52183e+04 -8.86633e+04 1.53699e+06 2.95560e+02 2.36578e+02 Constr. rmsd 2.98789e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42693999 vol min/aver 0.328! load imb.: force 10.7% pme mesh/force 1.082 Step Time 42694000 85388.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42804e+03 2.45518e+04 1.79955e+04 1.90899e+02 3.42072e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58575e+04 -2.55414e+03 -2.58243e+05 5.86471e+02 -1.43766e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56981e+04 -8.80683e+04 1.53692e+06 2.98128e+02 4.40832e+02 Constr. rmsd 3.14343e-06 DD step 42694999 vol min/aver 0.326 load imb.: force 12.3% pme mesh/force 1.087 Step Time 42695000 85390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46621e+03 2.45801e+04 1.80551e+04 1.43417e+02 3.49749e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60369e+04 -2.22748e+03 -2.58160e+05 6.12903e+02 -1.42996e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56249e+04 -8.73706e+04 1.53696e+06 2.97737e+02 2.76081e+02 Constr. rmsd 3.29231e-06 DD step 42695999 vol min/aver 0.337 load imb.: force 9.5% pme mesh/force 1.071 Step Time 42696000 85392.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29965e+03 2.49901e+04 1.78624e+04 2.01765e+02 3.43125e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59142e+04 -2.08508e+03 -2.59424e+05 6.47266e+02 -1.44162e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56051e+04 -8.85568e+04 1.53694e+06 2.97631e+02 1.80394e+02 Constr. rmsd 2.97650e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42696999 vol min/aver 0.338! load imb.: force 10.6% pme mesh/force 1.110 Step Time 42697000 85394.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64155e+03 2.44031e+04 1.80251e+04 1.94862e+02 3.37132e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58413e+04 -2.29521e+03 -2.59026e+05 6.25371e+02 -1.44218e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53448e+04 -8.88736e+04 1.53700e+06 2.96237e+02 -3.86370e+02 Constr. rmsd 2.79238e-06 DD step 42697999 vol min/aver 0.342 load imb.: force 9.8% pme mesh/force 1.047 Step Time 42698000 85396.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61221e+03 2.45036e+04 1.80127e+04 1.68918e+02 3.44885e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59845e+04 -1.76433e+03 -2.59443e+05 6.10466e+02 -1.43866e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52451e+04 -8.86213e+04 1.53711e+06 2.95703e+02 2.05185e+02 Constr. rmsd 3.06815e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42698999 vol min/aver 0.337! load imb.: force 11.7% pme mesh/force 1.086 Step Time 42699000 85398.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.77918e+03 2.46964e+04 1.78187e+04 1.53681e+02 3.41964e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58850e+04 -2.26683e+03 -2.58845e+05 6.16974e+02 -1.43742e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45393e+04 -8.92030e+04 1.53711e+06 2.91925e+02 -1.86698e+02 Constr. rmsd 2.83714e-06 DD step 42699999 vol min/aver 0.342 load imb.: force 10.6% pme mesh/force 1.042 Step Time 42700000 85400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72394e+03 2.42551e+04 1.79657e+04 2.21778e+02 3.37951e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58208e+04 -2.50438e+03 -2.58248e+05 6.69813e+02 -1.43716e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56491e+04 -8.80670e+04 1.53703e+06 2.97866e+02 -6.38223e+02 Constr. rmsd 2.94617e-06 DD step 42700999 vol min/aver 0.368 load imb.: force 9.9% pme mesh/force 1.063 Step Time 42701000 85402.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54470e+03 2.42881e+04 1.81503e+04 1.96283e+02 3.52634e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57962e+04 -2.11156e+03 -2.58152e+05 6.09371e+02 -1.43152e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54419e+04 -8.77106e+04 1.53711e+06 2.96757e+02 2.76130e+02 Constr. rmsd 3.02337e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42701999 vol min/aver 0.358! load imb.: force 9.7% pme mesh/force 1.107 Step Time 42702000 85404.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59178e+03 2.48328e+04 1.79489e+04 1.83922e+02 3.46999e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60388e+04 -2.15915e+03 -2.58670e+05 6.27087e+02 -1.43136e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53564e+04 -8.77797e+04 1.53723e+06 2.96300e+02 2.75556e+02 Constr. rmsd 2.91880e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42702999 vol min/aver 0.347! load imb.: force 9.5% pme mesh/force 1.103 Step Time 42703000 85406.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47356e+03 2.42881e+04 1.79789e+04 1.78080e+02 3.40745e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57468e+04 -2.25687e+03 -2.58931e+05 6.06981e+02 -1.44508e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49590e+04 -8.95485e+04 1.53726e+06 2.94172e+02 8.03942e+01 Constr. rmsd 3.02679e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42703999 vol min/aver 0.347! load imb.: force 9.6% pme mesh/force 1.085 Step Time 42704000 85408.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38834e+03 2.47600e+04 1.78924e+04 2.22902e+02 3.42494e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60169e+04 -2.10401e+03 -2.59203e+05 5.90405e+02 -1.44011e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58913e+04 -8.81197e+04 1.53728e+06 2.99162e+02 2.58513e+02 Constr. rmsd 2.84234e-06 DD step 42704999 vol min/aver 0.329 load imb.: force 13.9% pme mesh/force 1.081 Step Time 42705000 85410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44763e+03 2.41436e+04 1.77684e+04 1.94152e+02 3.42739e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59549e+04 -1.78103e+03 -2.59680e+05 6.36505e+02 -1.44889e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52366e+04 -8.96519e+04 1.53737e+06 2.95658e+02 -1.03629e+02 Constr. rmsd 2.88312e-06 DD step 42705999 vol min/aver 0.369 load imb.: force 11.3% pme mesh/force 1.087 Step Time 42706000 85412.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53293e+03 2.44785e+04 1.78360e+04 1.68034e+02 3.38226e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60740e+04 -2.23927e+03 -2.59415e+05 6.27171e+02 -1.44555e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46935e+04 -8.98619e+04 1.53745e+06 2.92751e+02 1.17915e+02 Constr. rmsd 2.97572e-06 DD step 42706999 vol min/aver 0.357 load imb.: force 11.2% pme mesh/force 1.072 Step Time 42707000 85414.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38770e+03 2.44050e+04 1.77301e+04 1.64168e+02 3.37156e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60961e+04 -1.73404e+03 -2.59912e+05 6.00544e+02 -1.44891e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48851e+04 -9.00056e+04 1.53742e+06 2.93777e+02 8.22897e+01 Constr. rmsd 2.89907e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42707999 vol min/aver 0.343! load imb.: force 8.2% pme mesh/force 1.116 Step Time 42708000 85416.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49430e+03 2.41360e+04 1.79673e+04 1.80372e+02 3.42186e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60468e+04 -2.24672e+03 -2.59414e+05 6.64320e+02 -1.44750e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53802e+04 -8.93695e+04 1.53732e+06 2.96427e+02 -4.54268e+02 Constr. rmsd 3.16186e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42708999 vol min/aver 0.337! load imb.: force 12.9% pme mesh/force 1.096 Step Time 42709000 85418.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52484e+03 2.44626e+04 1.77425e+04 2.04861e+02 3.40377e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60495e+04 -1.86606e+03 -2.59666e+05 6.07524e+02 -1.44537e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58343e+04 -8.87022e+04 1.53725e+06 2.98857e+02 -7.23306e+00 Constr. rmsd 3.05602e-06 DD step 42709999 vol min/aver 0.368 load imb.: force 9.2% pme mesh/force 1.069 Step Time 42710000 85420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37519e+03 2.45631e+04 1.79091e+04 1.96314e+02 3.41459e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62756e+04 -3.00103e+03 -2.58308e+05 5.86796e+02 -1.43989e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47369e+04 -8.92518e+04 1.53723e+06 2.92983e+02 -4.79748e+02 Constr. rmsd 2.96308e-06 DD step 42710999 vol min/aver 0.341 load imb.: force 10.6% pme mesh/force 1.059 Step Time 42711000 85422.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45917e+03 2.45454e+04 1.78101e+04 1.90900e+02 3.34169e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60040e+04 -2.78359e+03 -2.58254e+05 6.53467e+02 -1.44033e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61251e+04 -8.79079e+04 1.53721e+06 3.00414e+02 -6.60018e+02 Constr. rmsd 3.17544e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42711999 vol min/aver 0.300! load imb.: force 10.2% pme mesh/force 1.099 Step Time 42712000 85424.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51193e+03 2.46922e+04 1.78205e+04 1.83925e+02 3.42769e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59317e+04 -1.50139e+03 -2.59556e+05 6.05187e+02 -1.43884e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51885e+04 -8.86958e+04 1.53741e+06 2.95400e+02 -2.43960e+01 Constr. rmsd 3.14887e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 42712999 vol min/aver 0.319! load imb.: force 9.1% pme mesh/force 1.093 Step Time 42713000 85426.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49638e+03 2.44360e+04 1.79104e+04 2.11846e+02 3.39849e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58593e+04 -2.80756e+03 -2.58264e+05 6.35302e+02 -1.44124e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58495e+04 -8.82744e+04 1.53754e+06 2.98939e+02 2.39830e+02 Constr. rmsd 2.98505e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42713999 vol min/aver 0.355! load imb.: force 10.8% pme mesh/force 1.119 Step Time 42714000 85428.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58204e+03 2.44440e+04 1.77035e+04 1.82675e+02 3.37675e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61375e+04 -1.87753e+03 -2.59115e+05 6.20002e+02 -1.43946e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56595e+04 -8.82862e+04 1.53751e+06 2.97921e+02 -6.86357e+01 Constr. rmsd 2.95438e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42714999 vol min/aver 0.339! load imb.: force 10.4% pme mesh/force 1.116 Step Time 42715000 85430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37338e+03 2.43961e+04 1.81317e+04 1.78566e+02 3.48477e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60030e+04 -2.25932e+03 -2.58996e+05 6.28786e+02 -1.44059e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59949e+04 -8.80639e+04 1.53767e+06 2.99717e+02 1.19937e+02 Constr. rmsd 2.90177e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42715999 vol min/aver 0.337! load imb.: force 11.4% pme mesh/force 1.086 Step Time 42716000 85432.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39474e+03 2.43123e+04 1.79985e+04 1.71238e+02 3.45755e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62145e+04 -2.47798e+03 -2.59280e+05 6.17937e+02 -1.44591e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57343e+04 -8.88568e+04 1.53776e+06 2.98322e+02 3.38028e+02 Constr. rmsd 2.95480e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42716999 vol min/aver 0.313! load imb.: force 9.8% pme mesh/force 1.099 Step Time 42717000 85434.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35320e+03 2.44452e+04 1.78487e+04 2.03552e+02 3.48240e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62887e+04 -2.24226e+03 -2.59721e+05 6.22988e+02 -1.44719e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51077e+04 -8.96109e+04 1.53780e+06 2.94968e+02 1.74475e+02 Constr. rmsd 3.02550e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42717999 vol min/aver 0.319! load imb.: force 9.8% pme mesh/force 1.068 Step Time 42718000 85436.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57942e+03 2.40480e+04 1.80376e+04 1.98856e+02 3.42121e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60999e+04 -2.38528e+03 -2.58500e+05 6.04513e+02 -1.43895e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52317e+04 -8.86638e+04 1.53779e+06 2.95632e+02 -3.42629e+02 Constr. rmsd 2.99902e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42718999 vol min/aver 0.323! load imb.: force 9.8% pme mesh/force 1.114 Step Time 42719000 85438.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49199e+03 2.43934e+04 1.78311e+04 1.71982e+02 3.39771e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60876e+04 -2.47756e+03 -2.58081e+05 6.45310e+02 -1.43540e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53213e+04 -8.82185e+04 1.53781e+06 2.96111e+02 7.93422e+01 Constr. rmsd 2.87967e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 42719999 vol min/aver 0.340! load imb.: force 9.3% pme mesh/force 1.096 Step Time 42720000 85440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37374e+03 2.43820e+04 1.79231e+04 1.62685e+02 3.49981e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60703e+04 -2.08179e+03 -2.58965e+05 6.57255e+02 -1.43977e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50605e+04 -8.89169e+04 1.53782e+06 2.94716e+02 2.96110e+02 Constr. rmsd 3.00995e-06 DD step 42720999 vol min/aver 0.339 load imb.: force 12.1% pme mesh/force 1.083 Step Time 42721000 85442.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57271e+03 2.44164e+04 1.78559e+04 1.82531e+02 3.42526e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60839e+04 -1.68251e+03 -2.59765e+05 6.18031e+02 -1.44293e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51562e+04 -8.91365e+04 1.53800e+06 2.95228e+02 6.52313e+01 Constr. rmsd 3.07136e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42721999 vol min/aver 0.343! load imb.: force 11.4% pme mesh/force 1.127 Step Time 42722000 85444.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59488e+03 2.43963e+04 1.79144e+04 1.64401e+02 3.41572e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61157e+04 -2.64461e+03 -2.58331e+05 6.44482e+02 -1.43729e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50701e+04 -8.86592e+04 1.53797e+06 2.94767e+02 -3.63722e+02 Constr. rmsd 3.06170e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42722999 vol min/aver 0.360! load imb.: force 9.0% pme mesh/force 1.072 Step Time 42723000 85446.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58788e+03 2.45272e+04 1.79383e+04 1.71237e+02 3.43350e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60407e+04 -2.11161e+03 -2.58866e+05 6.29194e+02 -1.43650e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52161e+04 -8.84337e+04 1.53794e+06 2.95548e+02 8.89490e+01 Constr. rmsd 2.99193e-06 DD step 42723999 vol min/aver 0.368 load imb.: force 10.5% pme mesh/force 1.093 Step Time 42724000 85448.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46507e+03 2.39797e+04 1.79593e+04 2.44786e+02 3.44305e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58638e+04 -1.13074e+03 -2.61113e+05 6.19081e+02 -1.45669e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47799e+04 -9.08894e+04 1.53802e+06 2.93213e+02 -6.44244e+01 Constr. rmsd 2.98021e-06 DD step 42724999 vol min/aver 0.353 load imb.: force 10.3% pme mesh/force 1.084 Step Time 42725000 85450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41577e+03 2.42551e+04 1.78967e+04 2.20896e+02 3.41975e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58899e+04 -2.08160e+03 -2.58827e+05 5.93795e+02 -1.44216e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50742e+04 -8.91422e+04 1.53806e+06 2.94789e+02 4.77665e+02 Constr. rmsd 2.92036e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42725999 vol min/aver 0.361! load imb.: force 9.7% pme mesh/force 1.098 Step Time 42726000 85452.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42499e+03 2.41761e+04 1.78058e+04 1.78035e+02 3.36401e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59711e+04 -2.69901e+03 -2.58954e+05 6.58946e+02 -1.45074e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47197e+04 -9.03545e+04 1.53803e+06 2.92891e+02 -3.38204e+02 Constr. rmsd 3.03001e-06 DD step 42726999 vol min/aver 0.363 load imb.: force 9.7% pme mesh/force 1.099 Step Time 42727000 85454.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49109e+03 2.43232e+04 1.78481e+04 1.81028e+02 3.40982e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59542e+04 -2.19650e+03 -2.58679e+05 6.21386e+02 -1.44047e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50663e+04 -8.89806e+04 1.53794e+06 2.94746e+02 -2.50137e+02 Constr. rmsd 3.07501e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 42727999 vol min/aver 0.362! load imb.: force 12.5% pme mesh/force 1.097 Step Time 42728000 85456.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50133e+03 2.46061e+04 1.80480e+04 1.83576e+02 3.42121e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60166e+04 -2.57900e+03 -2.58681e+05 6.41074e+02 -1.43843e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50558e+04 -8.87868e+04 1.53805e+06 2.94690e+02 2.44234e+02 Constr. rmsd 3.02246e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42728999 vol min/aver 0.353! load imb.: force 14.6% pme mesh/force 1.016 Step Time 42729000 85458.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47914e+03 2.47636e+04 1.79816e+04 1.97651e+02 3.44800e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58604e+04 -1.96786e+03 -2.59621e+05 5.98332e+02 -1.44260e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49197e+04 -8.93405e+04 1.53810e+06 2.93962e+02 -1.87616e+02 Constr. rmsd 2.99963e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42729999 vol min/aver 0.325! load imb.: force 12.4% pme mesh/force 1.056 Step Time 42730000 85460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50171e+03 2.45643e+04 1.78031e+04 2.01635e+02 3.36545e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60615e+04 -1.90723e+03 -2.59643e+05 6.24252e+02 -1.44429e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56945e+04 -8.87340e+04 1.53825e+06 2.98109e+02 -1.15308e+02 Constr. rmsd 2.88271e-06 DD step 42730999 vol min/aver 0.325 load imb.: force 9.5% pme mesh/force 1.096 Step Time 42731000 85462.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49538e+03 2.44834e+04 1.80986e+04 1.60933e+02 3.53345e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57776e+04 -2.90050e+03 -2.57528e+05 6.42810e+02 -1.43236e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52614e+04 -8.79748e+04 1.53817e+06 2.95791e+02 -3.46621e+02 Constr. rmsd 3.04764e-06 DD step 42731999 vol min/aver 0.314 load imb.: force 10.3% pme mesh/force 1.083 Step Time 42732000 85464.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63886e+03 2.43294e+04 1.79207e+04 1.67139e+02 3.46949e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59445e+04 -2.78527e+03 -2.57816e+05 6.51647e+02 -1.43480e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53997e+04 -8.80799e+04 1.53816e+06 2.96531e+02 -4.42459e+02 Constr. rmsd 3.04534e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 42732999 vol min/aver 0.337! load imb.: force 10.0% pme mesh/force 1.096 Step Time 42733000 85466.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60243e+03 2.43570e+04 1.80368e+04 1.88728e+02 3.35012e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59329e+04 -2.02483e+03 -2.58676e+05 6.24768e+02 -1.43608e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54776e+04 -8.81304e+04 1.53810e+06 2.96948e+02 -4.18391e+02 Constr. rmsd 2.99247e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42733999 vol min/aver 0.361! load imb.: force 11.6% pme mesh/force 1.086 Step Time 42734000 85468.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59787e+03 2.44152e+04 1.81038e+04 1.80033e+02 3.47277e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59435e+04 -2.16494e+03 -2.58666e+05 6.22557e+02 -1.43495e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49984e+04 -8.84966e+04 1.53842e+06 2.94383e+02 8.58935e+00 Constr. rmsd 3.02606e-06 DD step 42734999 vol min/aver 0.389 load imb.: force 9.6% pme mesh/force 1.137 Step Time 42735000 85470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47884e+03 2.44860e+04 1.80504e+04 1.89012e+02 3.46320e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60800e+04 -2.04690e+03 -2.58892e+05 6.39026e+02 -1.43553e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62680e+04 -8.72845e+04 1.53833e+06 3.01179e+02 4.28276e+02 Constr. rmsd 3.12244e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 42735999 vol min/aver 0.367! load imb.: force 8.8% pme mesh/force 1.092 Step Time 42736000 85472.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42371e+03 2.44625e+04 1.79819e+04 1.90737e+02 3.47469e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60309e+04 -1.95170e+03 -2.59027e+05 6.18934e+02 -1.43795e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51127e+04 -8.86828e+04 1.53841e+06 2.94995e+02 2.34116e+02 Constr. rmsd 3.07688e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42736999 vol min/aver 0.371! load imb.: force 12.0% pme mesh/force 1.034 Step Time 42737000 85474.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39527e+03 2.44873e+04 1.79162e+04 1.48223e+02 3.43812e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60220e+04 -1.99099e+03 -2.58911e+05 5.88359e+02 -1.43906e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48338e+04 -8.90727e+04 1.53835e+06 2.93502e+02 2.80296e+01 Constr. rmsd 3.02000e-06 DD step 42737999 vol min/aver 0.348 load imb.: force 9.8% pme mesh/force 1.080 Step Time 42738000 85476.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57777e+03 2.42890e+04 1.79280e+04 1.62878e+02 3.42441e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61196e+04 -2.20083e+03 -2.58585e+05 6.27418e+02 -1.43656e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53871e+04 -8.82693e+04 1.53827e+06 2.96464e+02 -2.83978e+02 Constr. rmsd 2.97472e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42738999 vol min/aver 0.320! load imb.: force 9.8% pme mesh/force 1.082 Step Time 42739000 85478.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59840e+03 2.43537e+04 1.79810e+04 1.85296e+02 3.29818e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59124e+04 -2.38157e+03 -2.58653e+05 6.10790e+02 -1.44094e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63529e+04 -8.77414e+04 1.53833e+06 3.01633e+02 -6.72023e+02 Constr. rmsd 3.14707e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42739999 vol min/aver 0.316! load imb.: force 15.8% pme mesh/force 1.037 Step Time 42740000 85480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46644e+03 2.44438e+04 1.79561e+04 1.53109e+02 3.44207e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60694e+04 -1.41934e+03 -2.59095e+05 6.50531e+02 -1.43333e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60297e+04 -8.73035e+04 1.53840e+06 2.99903e+02 -6.17074e+01 Constr. rmsd 2.95923e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 42740999 vol min/aver 0.308! load imb.: force 9.1% pme mesh/force 1.072 Step Time 42741000 85482.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53541e+03 2.45708e+04 1.78268e+04 2.04008e+02 3.40297e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61139e+04 -2.35851e+03 -2.58810e+05 6.40073e+02 -1.43874e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55311e+04 -8.83430e+04 1.53843e+06 2.97235e+02 -3.49963e+02 Constr. rmsd 3.04418e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42741999 vol min/aver 0.311! load imb.: force 14.1% pme mesh/force 1.068 Step Time 42742000 85484.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29904e+03 2.43510e+04 1.78077e+04 1.51542e+02 3.52220e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61869e+04 -2.69066e+03 -2.58535e+05 5.80051e+02 -1.44327e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53171e+04 -8.90103e+04 1.53840e+06 2.96089e+02 6.22988e+01 Constr. rmsd 2.93705e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42742999 vol min/aver 0.321! load imb.: force 13.2% pme mesh/force 1.086 Step Time 42743000 85486.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49425e+03 2.43196e+04 1.80348e+04 1.95900e+02 3.41141e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60802e+04 -2.21237e+03 -2.58757e+05 6.32072e+02 -1.43802e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51100e+04 -8.86916e+04 1.53850e+06 2.94980e+02 -1.87181e+02 Constr. rmsd 3.15346e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42743999 vol min/aver 0.328! load imb.: force 10.3% pme mesh/force 1.092 Step Time 42744000 85488.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58716e+03 2.44832e+04 1.77984e+04 1.43588e+02 3.35707e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60537e+04 -2.13001e+03 -2.58538e+05 6.85950e+02 -1.43559e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46187e+04 -8.89404e+04 1.53845e+06 2.92351e+02 -3.08827e+02 Constr. rmsd 2.97732e-06 DD step 42744999 vol min/aver 0.307 load imb.: force 8.8% pme mesh/force 1.116 Step Time 42745000 85490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52188e+03 2.43492e+04 1.80255e+04 1.67627e+02 3.52297e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60072e+04 -2.73842e+03 -2.57969e+05 6.11931e+02 -1.43501e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51815e+04 -8.83195e+04 1.53857e+06 2.95363e+02 -2.13532e+02 Constr. rmsd 3.01220e-06 DD step 42745999 vol min/aver 0.314 load imb.: force 11.5% pme mesh/force 1.070 Step Time 42746000 85492.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52073e+03 2.44673e+04 1.80069e+04 2.00472e+02 3.40178e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59126e+04 -2.32912e+03 -2.59161e+05 5.96899e+02 -1.44383e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56656e+04 -8.87178e+04 1.53889e+06 2.97954e+02 5.40904e+01 Constr. rmsd 3.11894e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42746999 vol min/aver 0.307! load imb.: force 11.4% pme mesh/force 1.094 Step Time 42747000 85494.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47768e+03 2.43349e+04 1.79131e+04 1.99759e+02 3.47776e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58678e+04 -1.53851e+03 -2.59517e+05 6.28381e+02 -1.44157e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59593e+04 -8.81972e+04 1.53877e+06 2.99527e+02 8.06768e+01 Constr. rmsd 3.07040e-06 DD step 42747999 vol min/aver 0.315 load imb.: force 9.6% pme mesh/force 1.102 Step Time 42748000 85496.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43006e+03 2.47902e+04 1.80257e+04 1.94585e+02 3.52190e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58278e+04 -1.96385e+03 -2.58655e+05 5.93649e+02 -1.43235e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55439e+04 -8.76907e+04 1.53891e+06 2.97303e+02 2.12266e+02 Constr. rmsd 2.92607e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42748999 vol min/aver 0.322! load imb.: force 11.1% pme mesh/force 1.113 Step Time 42749000 85498.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53036e+03 2.42197e+04 1.78930e+04 2.41151e+02 3.48433e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59827e+04 -2.63237e+03 -2.58838e+05 5.93635e+02 -1.44525e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51476e+04 -8.93777e+04 1.53898e+06 2.95182e+02 3.05574e+02 Constr. rmsd 3.00884e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42749999 vol min/aver 0.314! load imb.: force 8.1% pme mesh/force 1.113 Step Time 42750000 85500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54299e+03 2.44548e+04 1.80139e+04 2.07603e+02 3.44138e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59067e+04 -1.82780e+03 -2.59743e+05 6.16289e+02 -1.44387e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54950e+04 -8.88919e+04 1.53906e+06 2.97041e+02 -2.04303e+02 Constr. rmsd 3.06038e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42750999 vol min/aver 0.298! load imb.: force 11.2% pme mesh/force 1.062 Step Time 42751000 85502.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49491e+03 2.43453e+04 1.79253e+04 1.85755e+02 3.52322e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60026e+04 -2.12333e+03 -2.59388e+05 6.43314e+02 -1.44391e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58183e+04 -8.85725e+04 1.53909e+06 2.98771e+02 -7.12868e+01 Constr. rmsd 3.07107e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42751999 vol min/aver 0.311! load imb.: force 11.7% pme mesh/force 1.047 Step Time 42752000 85504.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31143e+03 2.43533e+04 1.79729e+04 1.81413e+02 3.39897e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58070e+04 -2.08480e+03 -2.59619e+05 6.21803e+02 -1.45057e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55056e+04 -8.95518e+04 1.53915e+06 2.97098e+02 2.86489e+02 Constr. rmsd 2.97968e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 42752999 vol min/aver 0.328! load imb.: force 10.0% pme mesh/force 1.106 Step Time 42753000 85506.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51474e+03 2.41487e+04 1.80498e+04 1.74778e+02 3.43709e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60535e+04 -1.55813e+03 -2.60069e+05 6.54093e+02 -1.44595e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51733e+04 -8.94215e+04 1.53927e+06 2.95319e+02 4.35476e+02 Constr. rmsd 3.00926e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42753999 vol min/aver 0.346! load imb.: force 9.0% pme mesh/force 1.127 Step Time 42754000 85508.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27622e+03 2.41845e+04 1.80501e+04 1.60559e+02 3.55810e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59993e+04 -2.71449e+03 -2.58900e+05 6.13092e+02 -1.44773e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52673e+04 -8.95055e+04 1.53917e+06 2.95823e+02 4.59453e+02 Constr. rmsd 2.90616e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42754999 vol min/aver 0.339! load imb.: force 11.0% pme mesh/force 1.042 Step Time 42755000 85510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34863e+03 2.44761e+04 1.80098e+04 1.92662e+02 3.40808e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58188e+04 -2.16616e+03 -2.58977e+05 5.83285e+02 -1.44305e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52705e+04 -8.90349e+04 1.53924e+06 2.95839e+02 -8.25310e+01 Constr. rmsd 3.02199e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42755999 vol min/aver 0.342! load imb.: force 9.5% pme mesh/force 1.111 Step Time 42756000 85512.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33749e+03 2.43763e+04 1.79493e+04 1.64970e+02 3.49656e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60882e+04 -2.58497e+03 -2.58797e+05 5.83040e+02 -1.44386e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49187e+04 -8.94677e+04 1.53939e+06 2.93956e+02 2.65208e+02 Constr. rmsd 3.00375e-06 DD step 42756999 vol min/aver 0.367 load imb.: force 8.6% pme mesh/force 1.095 Step Time 42757000 85514.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51955e+03 2.45999e+04 1.81167e+04 1.72097e+02 3.50884e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60500e+04 -2.03780e+03 -2.58832e+05 6.49214e+02 -1.43254e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48708e+04 -8.83830e+04 1.53936e+06 2.93700e+02 5.10748e+02 Constr. rmsd 2.92950e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42757999 vol min/aver 0.329! load imb.: force 9.6% pme mesh/force 1.070 Step Time 42758000 85516.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45400e+03 2.48296e+04 1.80782e+04 1.83797e+02 3.41545e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58126e+04 -2.07293e+03 -2.58423e+05 6.10063e+02 -1.43112e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55874e+04 -8.75245e+04 1.53937e+06 2.97535e+02 3.12063e+02 Constr. rmsd 3.00006e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42758999 vol min/aver 0.335! load imb.: force 13.4% pme mesh/force 1.117 Step Time 42759000 85518.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52078e+03 2.44726e+04 1.79105e+04 2.17456e+02 3.40732e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58654e+04 -2.24357e+03 -2.58319e+05 6.45012e+02 -1.43523e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57822e+04 -8.77410e+04 1.53927e+06 2.98579e+02 3.03433e+01 Constr. rmsd 3.13831e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42759999 vol min/aver 0.343! load imb.: force 7.9% pme mesh/force 1.097 Step Time 42760000 85520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47929e+03 2.45538e+04 1.79438e+04 1.72109e+02 3.39753e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59794e+04 -2.36888e+03 -2.58329e+05 6.17122e+02 -1.43555e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57017e+04 -8.78533e+04 1.53933e+06 2.98147e+02 -4.10125e+02 Constr. rmsd 3.09200e-06 DD step 42760999 vol min/aver 0.350 load imb.: force 11.6% pme mesh/force 1.102 Step Time 42761000 85522.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46329e+03 2.41171e+04 1.79318e+04 1.56201e+02 3.42383e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58756e+04 -1.41297e+03 -2.60340e+05 6.14855e+02 -1.45171e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55240e+04 -8.96466e+04 1.53935e+06 2.97196e+02 2.30818e+02 Constr. rmsd 3.09153e-06 DD step 42761999 vol min/aver 0.347 load imb.: force 8.6% pme mesh/force 1.112 Step Time 42762000 85524.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36356e+03 2.43498e+04 1.79363e+04 1.82396e+02 3.44505e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60195e+04 -1.48206e+03 -2.58925e+05 5.90492e+02 -1.43520e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52082e+04 -8.83122e+04 1.53933e+06 2.95506e+02 3.98524e+02 Constr. rmsd 3.00316e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42762999 vol min/aver 0.335! load imb.: force 11.4% pme mesh/force 1.112 Step Time 42763000 85526.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42092e+03 2.48254e+04 1.79888e+04 1.89457e+02 3.41320e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56895e+04 -2.54809e+03 -2.57506e+05 6.74539e+02 -1.42852e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55189e+04 -8.73335e+04 1.53941e+06 2.97169e+02 4.65949e+01 Constr. rmsd 2.89336e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42763999 vol min/aver 0.350! load imb.: force 15.7% pme mesh/force 1.127 Step Time 42764000 85528.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44479e+03 2.42982e+04 1.79527e+04 2.25606e+02 3.41502e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59484e+04 -2.50921e+03 -2.58106e+05 6.48835e+02 -1.43682e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52109e+04 -8.84711e+04 1.53933e+06 2.95521e+02 -5.66303e+02 Constr. rmsd 3.02056e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42764999 vol min/aver 0.344! load imb.: force 10.0% pme mesh/force 1.076 Step Time 42765000 85530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57266e+03 2.45018e+04 1.78732e+04 1.89709e+02 3.43486e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57495e+04 -2.03142e+03 -2.59098e+05 6.44541e+02 -1.44163e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51484e+04 -8.90148e+04 1.53941e+06 2.95186e+02 -1.57780e+02 Constr. rmsd 2.91900e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42765999 vol min/aver 0.360! load imb.: force 9.6% pme mesh/force 1.095 Step Time 42766000 85532.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41617e+03 2.44750e+04 1.78597e+04 1.71341e+02 3.51338e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59277e+04 -2.50398e+03 -2.58631e+05 6.08191e+02 -1.44164e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55866e+04 -8.85774e+04 1.53946e+06 2.97531e+02 -3.20393e+01 Constr. rmsd 2.93891e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42766999 vol min/aver 0.364! load imb.: force 9.4% pme mesh/force 1.062 Step Time 42767000 85534.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33505e+03 2.42011e+04 1.79497e+04 1.94917e+02 3.41600e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61404e+04 -2.59118e+03 -2.58767e+05 6.25241e+02 -1.44495e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48649e+04 -8.96305e+04 1.53942e+06 2.93668e+02 -6.37714e+01 Constr. rmsd 2.89372e-06 DD step 42767999 vol min/aver 0.360 load imb.: force 9.4% pme mesh/force 1.135 Step Time 42768000 85536.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.73517e+03 2.41757e+04 1.78099e+04 1.66578e+02 3.31391e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59130e+04 -2.81057e+03 -2.58701e+05 6.26557e+02 -1.44770e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48453e+04 -8.99252e+04 1.53958e+06 2.93563e+02 -3.56699e+02 Constr. rmsd 2.87335e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42768999 vol min/aver 0.328! load imb.: force 9.9% pme mesh/force 1.046 Step Time 42769000 85538.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43273e+03 2.43428e+04 1.78290e+04 2.11427e+02 3.37399e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60977e+04 -1.78558e+03 -2.59402e+05 6.31575e+02 -1.44268e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53470e+04 -8.89213e+04 1.53958e+06 2.96249e+02 1.57221e+01 Constr. rmsd 3.11074e-06 DD step 42769999 vol min/aver 0.333 load imb.: force 9.5% pme mesh/force 1.069 Step Time 42770000 85540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61860e+03 2.44541e+04 1.78630e+04 1.85546e+02 3.57842e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58336e+04 -1.62236e+03 -2.60020e+05 6.00751e+02 -1.44509e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55501e+04 -8.89587e+04 1.53974e+06 2.97336e+02 2.32641e+01 Constr. rmsd 3.05633e-06 DD step 42770999 vol min/aver 0.340 load imb.: force 11.7% pme mesh/force 1.081 Step Time 42771000 85542.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50362e+03 2.44270e+04 1.79925e+04 1.64283e+02 3.40449e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60427e+04 -1.49771e+03 -2.59628e+05 6.24459e+02 -1.43967e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47793e+04 -8.91873e+04 1.53964e+06 2.93210e+02 5.99577e+02 Constr. rmsd 2.84715e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 42771999 vol min/aver 0.342! load imb.: force 10.6% pme mesh/force 1.051 Step Time 42772000 85544.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39952e+03 2.43976e+04 1.80156e+04 1.42087e+02 3.40789e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57900e+04 -1.93613e+03 -2.58972e+05 6.17282e+02 -1.44138e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50332e+04 -8.91047e+04 1.53967e+06 2.94569e+02 -4.42233e+01 Constr. rmsd 3.01304e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42772999 vol min/aver 0.331! load imb.: force 10.3% pme mesh/force 1.044 Step Time 42773000 85546.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47228e+03 2.41734e+04 1.78188e+04 1.72492e+02 3.35959e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60260e+04 -1.76297e+03 -2.59287e+05 6.30232e+02 -1.44397e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53736e+04 -8.90239e+04 1.53970e+06 2.96391e+02 8.88206e+01 Constr. rmsd 2.98785e-06 DD step 42773999 vol min/aver 0.361 load imb.: force 8.9% pme mesh/force 1.088 Step Time 42774000 85548.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40708e+03 2.41828e+04 1.79110e+04 1.84787e+02 3.32215e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60238e+04 -2.68987e+03 -2.58107e+05 6.48530e+02 -1.44117e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51532e+04 -8.89636e+04 1.53968e+06 2.95211e+02 -3.78092e+02 Constr. rmsd 2.99437e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42774999 vol min/aver 0.347! load imb.: force 10.3% pme mesh/force 1.083 Step Time 42775000 85550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42805e+03 2.43486e+04 1.80267e+04 2.19941e+02 3.42505e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58913e+04 -1.74758e+03 -2.59182e+05 6.54295e+02 -1.43935e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43285e+04 -8.96068e+04 1.53989e+06 2.90798e+02 -2.07036e+02 Constr. rmsd 2.89522e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42775999 vol min/aver 0.359! load imb.: force 9.3% pme mesh/force 1.060 Step Time 42776000 85552.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58342e+03 2.44501e+04 1.75839e+04 1.84989e+02 3.28708e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59503e+04 -2.16447e+03 -2.59448e+05 5.92963e+02 -1.44980e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50208e+04 -8.99593e+04 1.53993e+06 2.94503e+02 -4.00732e+02 Constr. rmsd 2.94057e-06 DD step 42776999 vol min/aver 0.363 load imb.: force 9.5% pme mesh/force 1.075 Step Time 42777000 85554.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50262e+03 2.44290e+04 1.79323e+04 1.75976e+02 3.41395e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58654e+04 -2.60719e+03 -2.58727e+05 6.37389e+02 -1.44378e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47810e+04 -8.95967e+04 1.54009e+06 2.93219e+02 -2.01832e+02 Constr. rmsd 2.99734e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 42777999 vol min/aver 0.361! load imb.: force 9.0% pme mesh/force 1.104 Step Time 42778000 85556.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31135e+03 2.42642e+04 1.78890e+04 1.82054e+02 3.46977e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58397e+04 -2.28095e+03 -2.59488e+05 5.98729e+02 -1.45214e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47396e+04 -9.04741e+04 1.54018e+06 2.92998e+02 4.59212e+02 Constr. rmsd 2.96658e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42778999 vol min/aver 0.382! load imb.: force 10.0% pme mesh/force 1.103 Step Time 42779000 85558.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57157e+03 2.43486e+04 1.79751e+04 1.60922e+02 3.44395e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57415e+04 -2.28597e+03 -2.59224e+05 6.22459e+02 -1.44646e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51099e+04 -8.95363e+04 1.54009e+06 2.94980e+02 7.59541e+01 Constr. rmsd 3.12807e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42779999 vol min/aver 0.372! load imb.: force 11.0% pme mesh/force 1.084 Step Time 42780000 85560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26122e+03 2.45763e+04 1.79613e+04 1.76535e+02 3.49388e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59611e+04 -2.20724e+03 -2.59321e+05 6.24637e+02 -1.44473e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52647e+04 -8.92084e+04 1.54006e+06 2.95809e+02 -3.16577e+02 Constr. rmsd 3.12163e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 42780999 vol min/aver 0.371! load imb.: force 8.6% pme mesh/force 1.081 Step Time 42781000 85562.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46338e+03 2.47579e+04 1.79797e+04 1.84404e+02 3.46835e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56671e+04 -2.68495e+03 -2.57812e+05 6.04810e+02 -1.43371e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53526e+04 -8.80188e+04 1.54017e+06 2.96279e+02 1.81852e+02 Constr. rmsd 3.04784e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42781999 vol min/aver 0.356! load imb.: force 11.5% pme mesh/force 1.103 Step Time 42782000 85564.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50407e+03 2.47978e+04 1.75709e+04 1.86332e+02 3.40896e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58847e+04 -2.39075e+03 -2.58225e+05 6.09515e+02 -1.43653e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54053e+04 -8.82478e+04 1.54021e+06 2.96561e+02 7.52857e+01 Constr. rmsd 3.01991e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42782999 vol min/aver 0.361! load imb.: force 11.0% pme mesh/force 1.047 Step Time 42783000 85566.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42303e+03 2.44947e+04 1.79643e+04 2.07502e+02 3.50875e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59573e+04 -2.27347e+03 -2.58313e+05 6.78034e+02 -1.43353e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55384e+04 -8.78142e+04 1.54020e+06 2.97273e+02 1.34665e+02 Constr. rmsd 3.05141e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42783999 vol min/aver 0.349! load imb.: force 8.2% pme mesh/force 1.081 Step Time 42784000 85568.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30919e+03 2.42454e+04 1.81222e+04 2.14572e+02 3.52218e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60436e+04 -1.90871e+03 -2.59158e+05 6.51782e+02 -1.43958e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57435e+04 -8.82143e+04 1.54019e+06 2.98371e+02 5.78839e+02 Constr. rmsd 3.19014e-06 DD step 42784999 vol min/aver 0.379 load imb.: force 11.3% pme mesh/force 1.086 Step Time 42785000 85570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53221e+03 2.41444e+04 1.78289e+04 1.64395e+02 3.40502e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59420e+04 -2.91164e+03 -2.58958e+05 6.48905e+02 -1.45204e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57294e+04 -8.94744e+04 1.54028e+06 2.98296e+02 2.34782e+02 Constr. rmsd 2.99834e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 42785999 vol min/aver 0.384! load imb.: force 10.6% pme mesh/force 1.088 Step Time 42786000 85572.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40302e+03 2.42647e+04 1.77893e+04 1.70931e+02 3.44368e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58889e+04 -1.56209e+03 -2.60150e+05 6.22624e+02 -1.45129e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59029e+04 -8.92262e+04 1.54040e+06 2.99225e+02 2.35379e+02 Constr. rmsd 3.10307e-06 DD step 42786999 vol min/aver 0.371 load imb.: force 8.5% pme mesh/force 1.062 Step Time 42787000 85574.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39361e+03 2.43620e+04 1.77892e+04 1.77485e+02 3.33928e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57645e+04 -2.72568e+03 -2.58599e+05 5.98274e+02 -1.44900e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52900e+04 -8.96102e+04 1.54044e+06 2.95944e+02 -3.23582e+02 Constr. rmsd 3.08209e-06 DD step 42787999 vol min/aver 0.370 load imb.: force 8.8% pme mesh/force 1.054 Step Time 42788000 85576.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49304e+03 2.44469e+04 1.79035e+04 1.92784e+02 3.37016e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57660e+04 -2.68773e+03 -2.57738e+05 6.28374e+02 -1.43625e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57679e+04 -8.78573e+04 1.54046e+06 2.98502e+02 -4.59507e+02 Constr. rmsd 2.92014e-06 DD step 42788999 vol min/aver 0.351 load imb.: force 10.7% pme mesh/force 1.065 Step Time 42789000 85578.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60704e+03 2.43163e+04 1.81288e+04 2.11449e+02 3.49316e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60881e+04 -2.56019e+03 -2.58162e+05 6.65115e+02 -1.43212e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54285e+04 -8.77837e+04 1.54041e+06 2.96685e+02 -2.10162e+02 Constr. rmsd 3.07441e-06 DD step 42789999 vol min/aver 0.352 load imb.: force 9.4% pme mesh/force 1.102 Step Time 42790000 85580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40782e+03 2.42355e+04 1.79938e+04 2.20895e+02 3.46450e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61276e+04 -2.43682e+03 -2.58771e+05 6.56088e+02 -1.44102e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54209e+04 -8.86809e+04 1.54032e+06 2.96645e+02 -5.02109e+01 Constr. rmsd 3.05000e-06 DD step 42790999 vol min/aver 0.352 load imb.: force 8.2% pme mesh/force 1.126 Step Time 42791000 85582.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54417e+03 2.41024e+04 1.78546e+04 1.66715e+02 3.35661e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57535e+04 -1.57917e+03 -2.59640e+05 6.17534e+02 -1.44824e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55989e+04 -8.92249e+04 1.54051e+06 2.97597e+02 2.17624e+02 Constr. rmsd 3.11006e-06 DD step 42791999 vol min/aver 0.338 load imb.: force 8.9% pme mesh/force 1.107 Step Time 42792000 85584.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44413e+03 2.40531e+04 1.80660e+04 1.32552e+02 3.30968e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57258e+04 -1.94180e+03 -2.59250e+05 5.75258e+02 -1.44885e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58639e+04 -8.90212e+04 1.54074e+06 2.99016e+02 6.53124e+01 Constr. rmsd 2.98660e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 42792999 vol min/aver 0.347! load imb.: force 15.0% pme mesh/force 1.070 Step Time 42793000 85586.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59689e+03 2.46136e+04 1.80210e+04 2.39984e+02 3.39052e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57121e+04 -2.25994e+03 -2.58834e+05 5.91045e+02 -1.43929e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53001e+04 -8.86286e+04 1.54076e+06 2.95998e+02 3.24543e+02 Constr. rmsd 2.89968e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42793999 vol min/aver 0.354! load imb.: force 10.6% pme mesh/force 1.098 Step Time 42794000 85588.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52093e+03 2.46480e+04 1.79208e+04 1.68941e+02 3.47086e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55910e+04 -2.27504e+03 -2.58746e+05 6.33259e+02 -1.44067e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47787e+04 -8.92884e+04 1.54065e+06 2.93207e+02 1.88303e+02 Constr. rmsd 2.84775e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42794999 vol min/aver 0.386! load imb.: force 8.5% pme mesh/force 1.057 Step Time 42795000 85590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45274e+03 2.41787e+04 1.79064e+04 2.07206e+02 3.40004e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54714e+04 -2.33737e+03 -2.59401e+05 6.29372e+02 -1.45492e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55185e+04 -8.99738e+04 1.54070e+06 2.97167e+02 -1.79416e+02 Constr. rmsd 2.96843e-06 DD step 42795999 vol min/aver 0.361 load imb.: force 8.8% pme mesh/force 1.077 Step Time 42796000 85592.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59923e+03 2.40769e+04 1.80212e+04 1.62447e+02 3.30955e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55030e+04 -1.99649e+03 -2.59513e+05 5.87278e+02 -1.45250e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55269e+04 -8.97232e+04 1.54070e+06 2.97212e+02 -4.49955e+02 Constr. rmsd 2.92134e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 42796999 vol min/aver 0.343! load imb.: force 16.3% pme mesh/force 1.058 Step Time 42797000 85594.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42535e+03 2.40233e+04 1.78857e+04 2.23776e+02 3.50393e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57700e+04 -2.52542e+03 -2.57976e+05 6.44770e+02 -1.44025e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56576e+04 -8.83670e+04 1.54064e+06 2.97912e+02 7.45083e+01 Constr. rmsd 3.12059e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42797999 vol min/aver 0.344! load imb.: force 13.8% pme mesh/force 1.066 Step Time 42798000 85596.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60929e+03 2.42540e+04 1.79594e+04 1.85833e+02 3.43928e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58533e+04 -2.29803e+03 -2.59674e+05 6.50035e+02 -1.45021e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54992e+04 -8.95220e+04 1.54080e+06 2.97064e+02 -2.51026e+02 Constr. rmsd 3.00346e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42798999 vol min/aver 0.364! load imb.: force 11.8% pme mesh/force 1.032 Step Time 42799000 85598.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65673e+03 2.41468e+04 1.81261e+04 1.91771e+02 3.47606e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57808e+04 -1.63182e+03 -2.59498e+05 6.24315e+02 -1.44127e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54240e+04 -8.87030e+04 1.54099e+06 2.96661e+02 6.80644e+02 Constr. rmsd 3.08402e-06 DD step 42799999 vol min/aver 0.342 load imb.: force 11.9% pme mesh/force 1.074 Step Time 42800000 85600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56215e+03 2.41293e+04 1.81486e+04 1.94807e+02 3.45707e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55466e+04 -2.20188e+03 -2.58730e+05 6.37125e+02 -1.44256e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56842e+04 -8.85716e+04 1.54096e+06 2.98054e+02 1.16894e+02 Constr. rmsd 3.05817e-06 DD step 42800999 vol min/aver 0.353 load imb.: force 10.5% pme mesh/force 1.105 Step Time 42801000 85602.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48692e+03 2.43381e+04 1.79543e+04 2.01791e+02 3.35132e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58508e+04 -1.62158e+03 -2.59052e+05 6.82483e+02 -1.43808e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54726e+04 -8.83356e+04 1.54091e+06 2.96921e+02 1.57579e+02 Constr. rmsd 3.08530e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42801999 vol min/aver 0.356! load imb.: force 9.4% pme mesh/force 1.111 Step Time 42802000 85604.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57119e+03 2.43507e+04 1.80757e+04 1.60229e+02 3.44443e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58232e+04 -2.79485e+03 -2.57913e+05 6.33046e+02 -1.43649e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53667e+04 -8.82825e+04 1.54089e+06 2.96354e+02 3.80597e+01 Constr. rmsd 2.93056e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42802999 vol min/aver 0.365! load imb.: force 11.2% pme mesh/force 1.125 Step Time 42803000 85606.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54375e+03 2.40111e+04 1.79047e+04 1.25442e+02 3.48180e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59576e+04 -2.08347e+03 -2.59556e+05 6.02637e+02 -1.45012e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52283e+04 -8.97840e+04 1.54103e+06 2.95614e+02 -1.74412e+02 Constr. rmsd 2.86203e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42803999 vol min/aver 0.334! load imb.: force 12.9% pme mesh/force 1.117 Step Time 42804000 85608.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64471e+03 2.44397e+04 1.79814e+04 1.47503e+02 3.52357e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56730e+04 -2.75377e+03 -2.57611e+05 6.37756e+02 -1.43317e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53905e+04 -8.79268e+04 1.54105e+06 2.96482e+02 1.50721e+02 Constr. rmsd 3.02649e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42804999 vol min/aver 0.334! load imb.: force 11.2% pme mesh/force 1.103 Step Time 42805000 85610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36460e+03 2.44493e+04 1.79161e+04 2.05579e+02 3.52271e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58132e+04 -2.27228e+03 -2.58972e+05 6.41387e+02 -1.44332e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57817e+04 -8.85501e+04 1.54117e+06 2.98576e+02 2.14454e+02 Constr. rmsd 3.10804e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42805999 vol min/aver 0.334! load imb.: force 10.1% pme mesh/force 1.086 Step Time 42806000 85612.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36046e+03 2.44436e+04 1.80792e+04 1.69887e+02 3.41723e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55720e+04 -2.37988e+03 -2.57839e+05 6.26258e+02 -1.43551e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58702e+04 -8.76804e+04 1.54104e+06 2.99049e+02 1.96504e+02 Constr. rmsd 2.93061e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42806999 vol min/aver 0.345! load imb.: force 9.9% pme mesh/force 1.121 Step Time 42807000 85614.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53311e+03 2.42465e+04 1.82805e+04 1.95161e+02 3.43478e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56855e+04 -2.09890e+03 -2.58015e+05 6.76893e+02 -1.43062e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57871e+04 -8.72748e+04 1.54095e+06 2.98605e+02 -3.31468e+02 Constr. rmsd 3.13604e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42807999 vol min/aver 0.337! load imb.: force 9.5% pme mesh/force 1.077 Step Time 42808000 85616.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42043e+03 2.46985e+04 1.78281e+04 1.63089e+02 3.36004e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54906e+04 -2.64718e+03 -2.58339e+05 6.19580e+02 -1.44406e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50426e+04 -8.93633e+04 1.54109e+06 2.94620e+02 -1.35580e+02 Constr. rmsd 2.93385e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42808999 vol min/aver 0.351! load imb.: force 9.9% pme mesh/force 1.093 Step Time 42809000 85618.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56345e+03 2.41107e+04 1.78437e+04 1.67575e+02 3.47405e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59759e+04 -2.18290e+03 -2.59143e+05 5.84004e+02 -1.44607e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51138e+04 -8.94927e+04 1.54125e+06 2.95001e+02 -9.91002e+01 Constr. rmsd 3.07742e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42809999 vol min/aver 0.336! load imb.: force 9.8% pme mesh/force 1.096 Step Time 42810000 85620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42353e+03 2.45649e+04 1.81388e+04 1.99485e+02 3.41522e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59767e+04 -2.01202e+03 -2.59085e+05 6.10508e+02 -1.43768e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52712e+04 -8.84970e+04 1.54137e+06 2.95843e+02 8.12969e+02 Constr. rmsd 2.99627e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42810999 vol min/aver 0.336! load imb.: force 10.0% pme mesh/force 1.096 Step Time 42811000 85622.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52558e+03 2.43719e+04 1.80184e+04 1.78069e+02 3.48780e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57777e+04 -2.31172e+03 -2.58852e+05 6.15902e+02 -1.44188e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52637e+04 -8.89248e+04 1.54123e+06 2.95803e+02 1.24985e+02 Constr. rmsd 2.97605e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42811999 vol min/aver 0.353! load imb.: force 15.1% pme mesh/force 1.103 Step Time 42812000 85624.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54866e+03 2.47375e+04 1.80484e+04 1.93567e+02 3.39407e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55531e+04 -2.22316e+03 -2.58627e+05 6.52610e+02 -1.43722e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53565e+04 -8.83655e+04 1.54115e+06 2.96300e+02 -3.76890e+02 Constr. rmsd 2.93301e-06 DD step 42812999 vol min/aver 0.366 load imb.: force 14.1% pme mesh/force 1.088 Step Time 42813000 85626.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53251e+03 2.46161e+04 1.80046e+04 2.04987e+02 3.43398e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56930e+04 -2.11171e+03 -2.58627e+05 6.00354e+02 -1.43653e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51262e+04 -8.85267e+04 1.54137e+06 2.95067e+02 2.58303e+01 Constr. rmsd 2.94505e-06 DD step 42813999 vol min/aver 0.374 load imb.: force 8.7% pme mesh/force 1.096 Step Time 42814000 85628.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69464e+03 2.40587e+04 1.79613e+04 2.04422e+02 3.46403e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58657e+04 -2.21219e+03 -2.58903e+05 6.41587e+02 -1.44225e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59583e+04 -8.82666e+04 1.54140e+06 2.99521e+02 9.04352e+01 Constr. rmsd 2.98600e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42814999 vol min/aver 0.338! load imb.: force 10.2% pme mesh/force 1.107 Step Time 42815000 85630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60706e+03 2.46007e+04 1.79869e+04 1.52333e+02 3.32145e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57007e+04 -2.97764e+03 -2.58060e+05 5.98883e+02 -1.44070e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55819e+04 -8.84877e+04 1.54138e+06 2.97506e+02 -3.94613e+02 Constr. rmsd 2.98600e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42815999 vol min/aver 0.335! load imb.: force 10.3% pme mesh/force 1.115 Step Time 42816000 85632.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50188e+03 2.40596e+04 1.78937e+04 1.70734e+02 3.45033e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58967e+04 -2.10443e+03 -2.59543e+05 6.35649e+02 -1.45039e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52450e+04 -8.97938e+04 1.54150e+06 2.95703e+02 6.50553e+02 Constr. rmsd 2.91069e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42816999 vol min/aver 0.348! load imb.: force 9.4% pme mesh/force 1.122 Step Time 42817000 85634.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49396e+03 2.43398e+04 1.79266e+04 1.49640e+02 3.43253e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58888e+04 -1.56004e+03 -2.59577e+05 6.32444e+02 -1.44273e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48975e+04 -8.93752e+04 1.54146e+06 2.93843e+02 -1.89005e+02 Constr. rmsd 3.13660e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42817999 vol min/aver 0.351! load imb.: force 8.4% pme mesh/force 1.128 Step Time 42818000 85636.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48854e+03 2.43256e+04 1.78501e+04 1.76560e+02 3.26584e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57698e+04 -2.60450e+03 -2.58151e+05 6.69029e+02 -1.44210e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51480e+04 -8.90617e+04 1.54155e+06 2.95184e+02 -2.10854e+02 Constr. rmsd 3.05460e-06 DD step 42818999 vol min/aver 0.351 load imb.: force 8.9% pme mesh/force 1.114 Step Time 42819000 85638.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34503e+03 2.42738e+04 1.80785e+04 1.63479e+02 3.53788e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56127e+04 -1.92790e+03 -2.59417e+05 6.59120e+02 -1.44675e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52615e+04 -8.94133e+04 1.54160e+06 2.95791e+02 3.55325e+02 Constr. rmsd 2.86309e-06 DD step 42819999 vol min/aver 0.335 load imb.: force 8.7% pme mesh/force 1.118 Step Time 42820000 85640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24048e+03 2.44213e+04 1.79408e+04 1.59767e+02 3.42384e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56177e+04 -2.58953e+03 -2.58963e+05 6.24023e+02 -1.45124e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47542e+04 -9.03700e+04 1.54158e+06 2.93076e+02 1.49647e+02 Constr. rmsd 2.98209e-06 DD step 42820999 vol min/aver 0.347 load imb.: force 8.7% pme mesh/force 1.133 Step Time 42821000 85642.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30535e+03 2.41451e+04 1.79488e+04 1.56458e+02 3.49640e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58551e+04 -1.85940e+03 -2.59970e+05 6.11864e+02 -1.45310e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47898e+04 -9.05206e+04 1.54168e+06 2.93267e+02 3.87436e+02 Constr. rmsd 3.10707e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42821999 vol min/aver 0.343! load imb.: force 10.5% pme mesh/force 1.103 Step Time 42822000 85644.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50566e+03 2.40258e+04 1.80923e+04 2.11439e+02 3.47239e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56847e+04 -2.16644e+03 -2.59877e+05 5.98617e+02 -1.45452e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52350e+04 -9.02171e+04 1.54161e+06 2.95649e+02 -3.60561e+02 Constr. rmsd 3.13444e-06 DD step 42822999 vol min/aver 0.350 load imb.: force 9.8% pme mesh/force 1.118 Step Time 42823000 85646.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54385e+03 2.43713e+04 1.79875e+04 1.84380e+02 3.39860e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56760e+04 -2.39267e+03 -2.58608e+05 6.48059e+02 -1.44191e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55960e+04 -8.85948e+04 1.54175e+06 2.97582e+02 -3.78580e+02 Constr. rmsd 3.00682e-06 DD step 42823999 vol min/aver 0.342 load imb.: force 8.8% pme mesh/force 1.116 Step Time 42824000 85648.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38669e+03 2.45168e+04 1.78632e+04 1.74598e+02 3.38677e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55831e+04 -2.86437e+03 -2.58151e+05 5.88861e+02 -1.44515e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56920e+04 -8.88228e+04 1.54174e+06 2.98096e+02 3.70468e+01 Constr. rmsd 3.03085e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42824999 vol min/aver 0.352! load imb.: force 11.2% pme mesh/force 1.087 Step Time 42825000 85650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35205e+03 2.45636e+04 1.80904e+04 1.41303e+02 3.49249e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54405e+04 -2.83225e+03 -2.57810e+05 5.91983e+02 -1.43970e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57742e+04 -8.81957e+04 1.54180e+06 2.98536e+02 1.08526e+02 Constr. rmsd 3.01618e-06 DD step 42825999 vol min/aver 0.350 load imb.: force 10.7% pme mesh/force 1.110 Step Time 42826000 85652.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49835e+03 2.45411e+04 1.80280e+04 1.68977e+02 3.50962e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55077e+04 -2.15957e+03 -2.58162e+05 6.42820e+02 -1.43425e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56620e+04 -8.77631e+04 1.54183e+06 2.97935e+02 2.48542e+02 Constr. rmsd 3.10179e-06 DD step 42826999 vol min/aver 0.352 load imb.: force 10.6% pme mesh/force 1.074 Step Time 42827000 85654.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69452e+03 2.50136e+04 1.81016e+04 1.79202e+02 3.39970e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54938e+04 -1.69209e+03 -2.59188e+05 5.99543e+02 -1.43398e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49351e+04 -8.84631e+04 1.54186e+06 2.94044e+02 -1.75052e+02 Constr. rmsd 2.98029e-06 DD step 42827999 vol min/aver 0.338 load imb.: force 9.8% pme mesh/force 1.103 Step Time 42828000 85656.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61522e+03 2.43139e+04 1.77912e+04 1.55253e+02 3.38631e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56360e+04 -1.90284e+03 -2.59297e+05 6.38666e+02 -1.44663e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47084e+04 -8.99548e+04 1.54187e+06 2.92831e+02 -2.32003e+02 Constr. rmsd 2.88918e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42828999 vol min/aver 0.336! load imb.: force 10.6% pme mesh/force 1.098 Step Time 42829000 85658.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49887e+03 2.44301e+04 1.78923e+04 1.79260e+02 3.36878e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55841e+04 -2.35612e+03 -2.58871e+05 5.93497e+02 -1.44680e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53914e+04 -8.92884e+04 1.54162e+06 2.96487e+02 -3.34716e+02 Constr. rmsd 2.92888e-06 DD step 42829999 vol min/aver 0.339 load imb.: force 11.8% pme mesh/force 1.084 Step Time 42830000 85660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45580e+03 2.39734e+04 1.78925e+04 1.86002e+02 3.44881e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56536e+04 -1.90223e+03 -2.58909e+05 6.56811e+02 -1.44544e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53039e+04 -8.92404e+04 1.54177e+06 2.96018e+02 1.29128e+02 Constr. rmsd 3.04801e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42830999 vol min/aver 0.349! load imb.: force 11.0% pme mesh/force 1.088 Step Time 42831000 85662.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40478e+03 2.45491e+04 1.78840e+04 1.60256e+02 3.39987e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54574e+04 -3.18189e+03 -2.58225e+05 6.35964e+02 -1.44916e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51233e+04 -8.97926e+04 1.54197e+06 2.95051e+02 -4.76514e+02 Constr. rmsd 3.00364e-06 DD step 42831999 vol min/aver 0.358 load imb.: force 10.8% pme mesh/force 1.096 Step Time 42832000 85664.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44477e+03 2.43745e+04 1.78898e+04 2.02717e+02 3.48084e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56770e+04 -2.65559e+03 -2.58392e+05 6.20221e+02 -1.44358e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59555e+04 -8.84024e+04 1.54210e+06 2.99506e+02 2.82627e+02 Constr. rmsd 3.01484e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42832999 vol min/aver 0.365! load imb.: force 8.7% pme mesh/force 1.107 Step Time 42833000 85666.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33776e+03 2.45462e+04 1.78701e+04 2.22269e+02 3.33892e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55988e+04 -1.98698e+03 -2.58824e+05 6.43348e+02 -1.44254e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52725e+04 -8.89815e+04 1.54209e+06 2.95850e+02 8.54081e+01 Constr. rmsd 3.07211e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42833999 vol min/aver 0.338! load imb.: force 11.4% pme mesh/force 1.093 Step Time 42834000 85668.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43758e+03 2.41579e+04 1.79204e+04 1.85067e+02 3.39934e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56889e+04 -2.66666e+03 -2.58479e+05 5.96683e+02 -1.44760e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58279e+04 -8.89321e+04 1.54198e+06 2.98823e+02 -7.25219e+01 Constr. rmsd 3.19821e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42834999 vol min/aver 0.326! load imb.: force 11.5% pme mesh/force 1.092 Step Time 42835000 85670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62295e+03 2.44393e+04 1.80394e+04 2.00643e+02 3.35097e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55649e+04 -1.59176e+03 -2.59076e+05 5.99309e+02 -1.43850e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47048e+04 -8.91453e+04 1.54202e+06 2.92812e+02 -2.10009e+02 Constr. rmsd 2.99941e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42835999 vol min/aver 0.349! load imb.: force 11.6% pme mesh/force 1.104 Step Time 42836000 85672.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58040e+03 2.46188e+04 1.79175e+04 2.33111e+02 3.27669e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.53764e+04 -2.52104e+03 -2.58044e+05 6.20282e+02 -1.43942e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44837e+04 -8.94579e+04 1.54211e+06 2.91628e+02 -6.00547e+02 Constr. rmsd 2.85319e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42836999 vol min/aver 0.353! load imb.: force 13.6% pme mesh/force 1.075 Step Time 42837000 85674.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52439e+03 2.38197e+04 1.80613e+04 1.74016e+02 3.39787e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54763e+04 -1.48674e+03 -2.59855e+05 6.21830e+02 -1.45267e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53953e+04 -8.98714e+04 1.54220e+06 2.96507e+02 2.63594e+02 Constr. rmsd 2.95790e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42837999 vol min/aver 0.349! load imb.: force 9.4% pme mesh/force 1.090 Step Time 42838000 85676.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40049e+03 2.43833e+04 1.79224e+04 2.11955e+02 3.47861e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58490e+04 -1.83587e+03 -2.59078e+05 6.22753e+02 -1.44045e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48133e+04 -8.92316e+04 1.54232e+06 2.93392e+02 3.40638e+02 Constr. rmsd 3.00449e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42838999 vol min/aver 0.339! load imb.: force 13.2% pme mesh/force 1.090 Step Time 42839000 85678.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54336e+03 2.45750e+04 1.80258e+04 2.11178e+02 3.46069e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57111e+04 -1.99689e+03 -2.58765e+05 5.85156e+02 -1.43649e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48839e+04 -8.87652e+04 1.54235e+06 2.93770e+02 5.64440e+01 Constr. rmsd 2.89963e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42839999 vol min/aver 0.335! load imb.: force 12.4% pme mesh/force 1.097 Step Time 42840000 85680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53566e+03 2.42570e+04 1.80759e+04 1.85233e+02 3.53511e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57106e+04 -2.71773e+03 -2.57490e+05 6.45842e+02 -1.43263e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52358e+04 -8.80270e+04 1.54237e+06 2.95654e+02 2.39861e+02 Constr. rmsd 2.95901e-06 DD step 42840999 vol min/aver 0.358 load imb.: force 9.8% pme mesh/force 1.127 Step Time 42841000 85682.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41599e+03 2.41062e+04 1.79013e+04 1.77341e+02 3.35836e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59529e+04 -2.51174e+03 -2.58771e+05 6.08560e+02 -1.44762e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50422e+04 -8.97197e+04 1.54243e+06 2.94618e+02 -2.91559e+02 Constr. rmsd 3.10781e-06 DD step 42841999 vol min/aver 0.363 load imb.: force 9.0% pme mesh/force 1.108 Step Time 42842000 85684.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47719e+03 2.43052e+04 1.79669e+04 1.61729e+02 3.39184e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57556e+04 -2.25041e+03 -2.58930e+05 5.93195e+02 -1.44528e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52448e+04 -8.92836e+04 1.54252e+06 2.95702e+02 1.03357e+02 Constr. rmsd 3.00694e-06 DD step 42842999 vol min/aver 0.371 load imb.: force 11.5% pme mesh/force 1.059 Step Time 42843000 85686.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55431e+03 2.41729e+04 1.80994e+04 1.94163e+02 3.30702e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57134e+04 -1.72730e+03 -2.59705e+05 5.66742e+02 -1.44824e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49842e+04 -8.98402e+04 1.54257e+06 2.94307e+02 -2.55286e+01 Constr. rmsd 3.04804e-06 DD step 42843999 vol min/aver 0.371 load imb.: force 10.5% pme mesh/force 1.094 Step Time 42844000 85688.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49059e+03 2.44760e+04 1.80707e+04 1.33319e+02 3.55765e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58590e+04 -2.45873e+03 -2.58864e+05 6.20472e+02 -1.44115e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51907e+04 -8.89239e+04 1.54268e+06 2.95413e+02 1.08532e+02 Constr. rmsd 2.89928e-06 DD step 42844999 vol min/aver 0.366 load imb.: force 9.9% pme mesh/force 1.083 Step Time 42845000 85690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47093e+03 2.44175e+04 1.77726e+04 2.00809e+02 3.37354e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58175e+04 -2.47128e+03 -2.58410e+05 6.13825e+02 -1.44215e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60797e+04 -8.81350e+04 1.54273e+06 3.00171e+02 -3.21526e+01 Constr. rmsd 3.20310e-06 DD step 42845999 vol min/aver 0.338 load imb.: force 9.1% pme mesh/force 1.067 Step Time 42846000 85692.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48349e+03 2.42268e+04 1.78478e+04 1.94399e+02 3.50936e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57489e+04 -2.22440e+03 -2.59245e+05 6.43400e+02 -1.44816e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50459e+04 -8.97697e+04 1.54269e+06 2.94638e+02 3.33198e+02 Constr. rmsd 2.91000e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42846999 vol min/aver 0.349! load imb.: force 12.9% pme mesh/force 1.051 Step Time 42847000 85694.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44741e+03 2.36541e+04 1.79445e+04 1.75312e+02 3.52674e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58692e+04 -2.78478e+03 -2.59101e+05 6.24565e+02 -1.45644e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51570e+04 -9.04868e+04 1.54281e+06 2.95232e+02 -7.15856e+01 Constr. rmsd 2.84277e-06 DD step 42847999 vol min/aver 0.323 load imb.: force 10.6% pme mesh/force 1.110 Step Time 42848000 85696.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44329e+03 2.41214e+04 1.78238e+04 1.85256e+02 3.45885e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58649e+04 -1.70052e+03 -2.59517e+05 6.62122e+02 -1.44658e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45547e+04 -9.01034e+04 1.54286e+06 2.92008e+02 5.27595e+02 Constr. rmsd 2.88200e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 42848999 vol min/aver 0.322! load imb.: force 9.2% pme mesh/force 1.083 Step Time 42849000 85698.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61197e+03 2.43337e+04 1.80220e+04 1.54349e+02 3.54391e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57791e+04 -1.80969e+03 -2.59136e+05 6.27252e+02 -1.43873e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57247e+04 -8.81486e+04 1.54279e+06 2.98271e+02 7.14746e+02 Constr. rmsd 2.93158e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42849999 vol min/aver 0.322! load imb.: force 9.1% pme mesh/force 1.073 Step Time 42850000 85700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49758e+03 2.38823e+04 1.77921e+04 1.84315e+02 3.41978e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59455e+04 -2.25194e+03 -2.59359e+05 6.05255e+02 -1.45284e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53271e+04 -8.99574e+04 1.54284e+06 2.96142e+02 -5.55277e+02 Constr. rmsd 3.02676e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42850999 vol min/aver 0.311! load imb.: force 8.9% pme mesh/force 1.097 Step Time 42851000 85702.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48226e+03 2.47097e+04 1.77142e+04 1.65875e+02 3.47073e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58079e+04 -1.47737e+03 -2.60065e+05 6.27289e+02 -1.44565e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50137e+04 -8.95512e+04 1.54288e+06 2.94465e+02 1.12017e+02 Constr. rmsd 2.99247e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42851999 vol min/aver 0.341! load imb.: force 10.0% pme mesh/force 1.055 Step Time 42852000 85704.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56861e+03 2.45631e+04 1.76266e+04 1.74411e+02 3.47383e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57415e+04 -1.82519e+03 -2.58947e+05 6.17372e+02 -1.44007e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52957e+04 -8.87113e+04 1.54292e+06 2.95974e+02 -2.52785e+02 Constr. rmsd 2.83024e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42852999 vol min/aver 0.340! load imb.: force 9.6% pme mesh/force 1.062 Step Time 42853000 85706.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64353e+03 2.45462e+04 1.79826e+04 2.04560e+02 3.52742e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54255e+04 -2.79689e+03 -2.57825e+05 6.01959e+02 -1.43690e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57611e+04 -8.79291e+04 1.54304e+06 2.98465e+02 3.75051e+01 Constr. rmsd 3.11348e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42853999 vol min/aver 0.349! load imb.: force 9.2% pme mesh/force 1.091 Step Time 42854000 85708.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66326e+03 2.45155e+04 1.76609e+04 2.15568e+02 3.40025e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54645e+04 -2.79420e+03 -2.58466e+05 6.21749e+02 -1.44719e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55315e+04 -8.91872e+04 1.54301e+06 2.97237e+02 -5.13582e+01 Constr. rmsd 2.97059e-06 DD step 42854999 vol min/aver 0.324 load imb.: force 10.6% pme mesh/force 1.090 Step Time 42855000 85710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48387e+03 2.41975e+04 1.77734e+04 1.67559e+02 3.34926e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56920e+04 -1.88079e+03 -2.59775e+05 5.88426e+02 -1.45403e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50908e+04 -9.03125e+04 1.54313e+06 2.94877e+02 -1.58684e+02 Constr. rmsd 3.03280e-06 DD step 42855999 vol min/aver 0.331 load imb.: force 9.4% pme mesh/force 1.076 Step Time 42856000 85712.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66489e+03 2.37504e+04 1.78902e+04 2.11772e+02 3.48832e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58203e+04 -1.48718e+03 -2.59818e+05 6.02629e+02 -1.44876e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58291e+04 -8.90470e+04 1.54316e+06 2.98830e+02 2.30384e+02 Constr. rmsd 3.00972e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42856999 vol min/aver 0.303! load imb.: force 10.3% pme mesh/force 1.061 Step Time 42857000 85714.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35391e+03 2.39235e+04 1.79574e+04 1.91841e+02 3.42220e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55272e+04 -2.19725e+03 -2.58829e+05 6.35817e+02 -1.45014e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58367e+04 -8.91778e+04 1.54311e+06 2.98870e+02 1.82722e+02 Constr. rmsd 3.08241e-06 DD step 42857999 vol min/aver 0.317 load imb.: force 8.3% pme mesh/force 1.087 Step Time 42858000 85716.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58032e+03 2.43633e+04 1.79331e+04 1.69250e+02 3.41147e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56548e+04 -2.45667e+03 -2.58854e+05 5.93837e+02 -1.44605e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53309e+04 -8.92742e+04 1.54315e+06 2.96163e+02 -1.66466e+02 Constr. rmsd 3.02198e-06 DD step 42858999 vol min/aver 0.317 load imb.: force 13.4% pme mesh/force 1.088 Step Time 42859000 85718.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66838e+03 2.42767e+04 1.79373e+04 2.17323e+02 3.41399e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57052e+04 -2.77102e+03 -2.58380e+05 5.86306e+02 -1.44346e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54613e+04 -8.88845e+04 1.54320e+06 2.96861e+02 -2.62292e+02 Constr. rmsd 3.03128e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 42859999 vol min/aver 0.325! load imb.: force 11.3% pme mesh/force 1.071 Step Time 42860000 85720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54989e+03 2.46592e+04 1.79074e+04 2.16130e+02 3.39855e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58563e+04 -1.77261e+03 -2.59943e+05 5.98995e+02 -1.44529e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54555e+04 -8.90737e+04 1.54311e+06 2.96830e+02 1.26593e+02 Constr. rmsd 2.91284e-06 DD step 42860999 vol min/aver 0.316 load imb.: force 12.5% pme mesh/force 1.105 Step Time 42861000 85722.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42906e+03 2.43354e+04 1.77617e+04 1.52151e+02 3.48858e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60576e+04 -1.98421e+03 -2.59188e+05 6.57630e+02 -1.44290e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52847e+04 -8.90053e+04 1.54297e+06 2.95916e+02 5.14039e+02 Constr. rmsd 2.90186e-06 DD step 42861999 vol min/aver 0.322 load imb.: force 10.8% pme mesh/force 1.094 Step Time 42862000 85724.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43160e+03 2.40075e+04 1.80778e+04 1.72243e+02 3.53713e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58971e+04 -2.31014e+03 -2.58328e+05 6.35027e+02 -1.43879e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50538e+04 -8.88254e+04 1.54302e+06 2.94680e+02 5.16476e+01 Constr. rmsd 2.96402e-06 DD step 42862999 vol min/aver 0.296 load imb.: force 10.3% pme mesh/force 1.087 Step Time 42863000 85726.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53359e+03 2.43199e+04 1.79082e+04 1.45154e+02 3.59214e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59402e+04 -2.01094e+03 -2.59309e+05 6.30140e+02 -1.44250e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52379e+04 -8.90124e+04 1.54306e+06 2.95665e+02 9.59981e+01 Constr. rmsd 2.98793e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42863999 vol min/aver 0.307! load imb.: force 15.6% pme mesh/force 1.036 Step Time 42864000 85728.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56607e+03 2.42970e+04 1.80156e+04 1.85810e+02 3.44110e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59292e+04 -1.88790e+03 -2.58968e+05 6.30136e+02 -1.43791e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54672e+04 -8.83239e+04 1.54302e+06 2.96892e+02 -5.91488e+01 Constr. rmsd 2.95219e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42864999 vol min/aver 0.297! load imb.: force 12.8% pme mesh/force 1.066 Step Time 42865000 85730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28824e+03 2.43290e+04 1.79934e+04 1.51150e+02 3.57369e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58762e+04 -2.17264e+03 -2.58698e+05 6.63028e+02 -1.43996e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53809e+04 -8.86152e+04 1.54312e+06 2.96430e+02 3.08933e+02 Constr. rmsd 2.89287e-06 DD step 42865999 vol min/aver 0.313 load imb.: force 12.0% pme mesh/force 1.100 Step Time 42866000 85732.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65046e+03 2.43910e+04 1.79647e+04 1.37425e+02 3.41147e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57129e+04 -2.50967e+03 -2.58335e+05 6.38176e+02 -1.43938e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46648e+04 -8.92732e+04 1.54327e+06 2.92597e+02 2.94344e+01 Constr. rmsd 3.00317e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42866999 vol min/aver 0.342! load imb.: force 11.9% pme mesh/force 1.073 Step Time 42867000 85734.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45699e+03 2.39846e+04 1.78552e+04 1.72543e+02 3.36170e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56263e+04 -2.79484e+03 -2.58410e+05 6.22941e+02 -1.45124e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50174e+04 -9.01069e+04 1.54340e+06 2.94484e+02 -5.88320e+02 Constr. rmsd 3.03615e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42867999 vol min/aver 0.312! load imb.: force 9.3% pme mesh/force 1.090 Step Time 42868000 85736.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63427e+03 2.45187e+04 1.77137e+04 1.92087e+02 3.46061e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60836e+04 -1.63030e+03 -2.59881e+05 6.39460e+02 -1.44269e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48245e+04 -8.94442e+04 1.54343e+06 2.93452e+02 4.53321e+02 Constr. rmsd 2.93556e-06 DD step 42868999 vol min/aver 0.303 load imb.: force 11.0% pme mesh/force 1.112 Step Time 42869000 85738.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38140e+03 2.40682e+04 1.78994e+04 1.55545e+02 3.44381e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57877e+04 -1.92873e+03 -2.59845e+05 6.51751e+02 -1.45386e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51299e+04 -9.02556e+04 1.54349e+06 2.95087e+02 1.40061e+02 Constr. rmsd 3.17510e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42869999 vol min/aver 0.290! load imb.: force 9.6% pme mesh/force 1.085 Step Time 42870000 85740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53017e+03 2.42877e+04 1.78801e+04 2.10480e+02 3.46090e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56835e+04 -2.11775e+03 -2.59882e+05 6.21665e+02 -1.45325e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54847e+04 -8.98403e+04 1.54362e+06 2.96986e+02 1.45783e+01 Constr. rmsd 2.99629e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42870999 vol min/aver 0.302! load imb.: force 10.4% pme mesh/force 1.089 Step Time 42871000 85742.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71217e+03 2.41763e+04 1.78041e+04 2.01112e+02 3.42418e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57896e+04 -2.26232e+03 -2.59337e+05 6.14345e+02 -1.44878e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49114e+04 -8.99665e+04 1.54370e+06 2.93917e+02 2.96163e+01 Constr. rmsd 2.98147e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42871999 vol min/aver 0.308! load imb.: force 10.3% pme mesh/force 1.061 Step Time 42872000 85744.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53404e+03 2.45084e+04 1.79779e+04 1.67684e+02 3.44395e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57808e+04 -2.74909e+03 -2.58263e+05 6.75935e+02 -1.43924e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54026e+04 -8.85213e+04 1.54365e+06 2.96546e+02 -2.83406e+01 Constr. rmsd 2.96243e-06 DD step 42872999 vol min/aver 0.348 load imb.: force 11.4% pme mesh/force 1.092 Step Time 42873000 85746.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59148e+03 2.41640e+04 1.79583e+04 1.66595e+02 3.46256e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58569e+04 -2.32079e+03 -2.59008e+05 6.17816e+02 -1.44511e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57015e+04 -8.88094e+04 1.54363e+06 2.98146e+02 -3.26304e+01 Constr. rmsd 3.06882e-06 DD step 42873999 vol min/aver 0.320 load imb.: force 12.9% pme mesh/force 1.067 Step Time 42874000 85748.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35365e+03 2.48236e+04 1.77649e+04 1.85970e+02 3.47369e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57252e+04 -1.38403e+03 -2.59965e+05 6.01793e+02 -1.44420e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52928e+04 -8.91274e+04 1.54366e+06 2.95959e+02 3.91784e+02 Constr. rmsd 2.91785e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42874999 vol min/aver 0.320! load imb.: force 9.4% pme mesh/force 1.109 Step Time 42875000 85750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69746e+03 2.44971e+04 1.80774e+04 2.32316e+02 3.49242e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59910e+04 -2.99021e+03 -2.57748e+05 6.64724e+02 -1.43085e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50308e+04 -8.80545e+04 1.54372e+06 2.94556e+02 -7.96669e+01 Constr. rmsd 3.08247e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42875999 vol min/aver 0.294! load imb.: force 11.4% pme mesh/force 1.063 Step Time 42876000 85752.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50208e+03 2.46328e+04 1.81352e+04 1.82165e+02 3.51949e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59040e+04 -3.14694e+03 -2.57611e+05 6.05901e+02 -1.43276e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53305e+04 -8.79455e+04 1.54377e+06 2.96160e+02 3.21443e+01 Constr. rmsd 3.06427e-06 DD step 42876999 vol min/aver 0.289 load imb.: force 8.8% pme mesh/force 1.077 Step Time 42877000 85754.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72311e+03 2.45047e+04 1.79148e+04 1.61628e+02 3.49024e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59440e+04 -1.73533e+03 -2.59745e+05 5.90635e+02 -1.44151e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52934e+04 -8.88578e+04 1.54381e+06 2.95962e+02 1.35493e+01 Constr. rmsd 2.90579e-06 DD step 42877999 vol min/aver 0.280 load imb.: force 9.3% pme mesh/force 1.081 Step Time 42878000 85756.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42702e+03 2.47361e+04 1.78727e+04 1.56253e+02 3.37762e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56771e+04 -2.70099e+03 -2.59093e+05 6.34344e+02 -1.44912e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53372e+04 -8.95752e+04 1.54383e+06 2.96197e+02 -1.60126e+02 Constr. rmsd 2.98689e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42878999 vol min/aver 0.295! load imb.: force 9.4% pme mesh/force 1.103 Step Time 42879000 85758.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58241e+03 2.42247e+04 1.77626e+04 1.95328e+02 3.40281e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56678e+04 -3.00477e+03 -2.58754e+05 6.16606e+02 -1.45306e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54789e+04 -8.98272e+04 1.54388e+06 2.96955e+02 -6.06426e+02 Constr. rmsd 3.01596e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42879999 vol min/aver 0.294! load imb.: force 10.3% pme mesh/force 1.111 Step Time 42880000 85760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41125e+03 2.42243e+04 1.78768e+04 1.54760e+02 3.50306e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57469e+04 -2.35174e+03 -2.58973e+05 5.82914e+02 -1.44824e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55894e+04 -8.92351e+04 1.54384e+06 2.97546e+02 2.50887e+02 Constr. rmsd 2.98606e-06 DD step 42880999 vol min/aver 0.277 load imb.: force 9.9% pme mesh/force 1.070 Step Time 42881000 85762.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56189e+03 2.43959e+04 1.78077e+04 1.68580e+02 3.46572e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56022e+04 -2.04378e+03 -2.59545e+05 5.83677e+02 -1.45003e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48883e+04 -9.01152e+04 1.54390e+06 2.93793e+02 1.62687e+02 Constr. rmsd 2.98278e-06 DD step 42881999 vol min/aver 0.274 load imb.: force 12.3% pme mesh/force 1.088 Step Time 42882000 85764.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46595e+03 2.42336e+04 1.80065e+04 1.77226e+02 3.55887e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58770e+04 -1.76400e+03 -2.60182e+05 6.07326e+02 -1.45019e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46688e+04 -9.03504e+04 1.54398e+06 2.92619e+02 -1.16777e+02 Constr. rmsd 2.96736e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42882999 vol min/aver 0.278! load imb.: force 8.3% pme mesh/force 1.100 Step Time 42883000 85766.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33985e+03 2.43714e+04 1.80642e+04 2.20668e+02 3.38384e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56557e+04 -2.41294e+03 -2.59036e+05 6.05704e+02 -1.44807e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44240e+04 -9.03834e+04 1.54400e+06 2.91309e+02 9.62597e+01 Constr. rmsd 3.06015e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42883999 vol min/aver 0.277! load imb.: force 8.2% pme mesh/force 1.093 Step Time 42884000 85768.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53094e+03 2.43470e+04 1.79456e+04 1.62056e+02 3.45925e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57527e+04 -2.84482e+03 -2.58833e+05 5.97884e+02 -1.44882e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49331e+04 -8.99490e+04 1.54402e+06 2.94033e+02 -2.45372e+02 Constr. rmsd 3.00164e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42884999 vol min/aver 0.304! load imb.: force 11.7% pme mesh/force 1.062 Step Time 42885000 85770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35378e+03 2.41587e+04 1.77198e+04 1.81986e+02 3.35800e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57521e+04 -2.51760e+03 -2.58354e+05 6.18084e+02 -1.44729e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41868e+04 -9.05423e+04 1.54389e+06 2.90039e+02 -5.75608e+02 Constr. rmsd 3.08901e-06 DD step 42885999 vol min/aver 0.300 load imb.: force 11.5% pme mesh/force 1.046 Step Time 42886000 85772.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43415e+03 2.42035e+04 1.79923e+04 2.04703e+02 3.49421e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56965e+04 -2.31381e+03 -2.59415e+05 5.98025e+02 -1.45106e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50700e+04 -9.00356e+04 1.54412e+06 2.94766e+02 1.38996e+02 Constr. rmsd 2.99516e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42886999 vol min/aver 0.288! load imb.: force 11.4% pme mesh/force 1.106 Step Time 42887000 85774.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44218e+03 2.45959e+04 1.78410e+04 2.04507e+02 3.42948e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57706e+04 -1.92441e+03 -2.60026e+05 5.83904e+02 -1.45083e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46829e+04 -9.04002e+04 1.54411e+06 2.92694e+02 9.87422e+01 Constr. rmsd 2.88025e-06 DD step 42887999 vol min/aver 0.286 load imb.: force 9.0% pme mesh/force 1.082 Step Time 42888000 85776.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38443e+03 2.42605e+04 1.78837e+04 2.02753e+02 3.43761e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56284e+04 -2.71002e+03 -2.58989e+05 6.35873e+02 -1.45265e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48996e+04 -9.03658e+04 1.54410e+06 2.93854e+02 5.81499e+01 Constr. rmsd 3.08817e-06 DD step 42888999 vol min/aver 0.284 load imb.: force 14.8% pme mesh/force 1.048 Step Time 42889000 85778.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45270e+03 2.42248e+04 1.78880e+04 2.04490e+02 3.56696e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57913e+04 -2.10938e+03 -2.59088e+05 6.47357e+02 -1.44422e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49767e+04 -8.94454e+04 1.54405e+06 2.94267e+02 6.32476e+01 Constr. rmsd 3.10649e-06 DD step 42889999 vol min/aver 0.304 load imb.: force 10.5% pme mesh/force 1.092 Step Time 42890000 85780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43820e+03 2.45010e+04 1.78202e+04 1.61035e+02 3.42716e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59605e+04 -2.03643e+03 -2.59341e+05 6.45514e+02 -1.44424e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56860e+04 -8.87380e+04 1.54411e+06 2.98063e+02 -1.53022e+02 Constr. rmsd 3.11110e-06 DD step 42890999 vol min/aver 0.305 load imb.: force 9.7% pme mesh/force 1.096 Step Time 42891000 85782.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52065e+03 2.40686e+04 1.79360e+04 1.95462e+02 3.38621e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56206e+04 -1.67795e+03 -2.60331e+05 6.46242e+02 -1.45636e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46433e+04 -9.09923e+04 1.54427e+06 2.92482e+02 1.56904e+02 Constr. rmsd 2.84858e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 42891999 vol min/aver 0.315! load imb.: force 8.8% pme mesh/force 1.074 Step Time 42892000 85784.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46275e+03 2.45127e+04 1.77293e+04 2.13572e+02 3.47974e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57704e+04 -1.78600e+03 -2.60351e+05 5.87588e+02 -1.45381e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47548e+04 -9.06260e+04 1.54428e+06 2.93079e+02 -2.41915e+02 Constr. rmsd 2.79578e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42892999 vol min/aver 0.346! load imb.: force 10.3% pme mesh/force 1.095 Step Time 42893000 85786.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55783e+03 2.42340e+04 1.78890e+04 1.93817e+02 3.45607e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55876e+04 -1.17043e+03 -2.60413e+05 6.13796e+02 -1.45051e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46004e+04 -9.04505e+04 1.54431e+06 2.92253e+02 2.69893e+02 Constr. rmsd 2.84302e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42893999 vol min/aver 0.336! load imb.: force 9.5% pme mesh/force 1.068 Step Time 42894000 85788.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51017e+03 2.41991e+04 1.79646e+04 2.03820e+02 3.48913e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56039e+04 -1.71883e+03 -2.59322e+05 6.25227e+02 -1.44444e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47902e+04 -8.96542e+04 1.54439e+06 2.93269e+02 1.20539e+02 Constr. rmsd 2.89249e-06 DD step 42894999 vol min/aver 0.326 load imb.: force 9.2% pme mesh/force 1.077 Step Time 42895000 85790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52058e+03 2.40133e+04 1.78317e+04 1.66530e+02 3.45969e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58758e+04 -1.82560e+03 -2.59117e+05 6.46351e+02 -1.44428e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47099e+04 -8.97183e+04 1.54433e+06 2.92839e+02 4.77381e+01 Constr. rmsd 2.93442e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42895999 vol min/aver 0.352! load imb.: force 11.4% pme mesh/force 1.032 Step Time 42896000 85792.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44577e+03 2.43739e+04 1.79180e+04 1.45651e+02 3.46498e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56002e+04 -2.04984e+03 -2.59202e+05 5.98558e+02 -1.44705e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57914e+04 -8.89136e+04 1.54428e+06 2.98628e+02 -1.86985e+02 Constr. rmsd 3.08755e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42896999 vol min/aver 0.311! load imb.: force 10.5% pme mesh/force 1.057 Step Time 42897000 85794.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67359e+03 2.49491e+04 1.79955e+04 1.54120e+02 3.46095e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56332e+04 -3.24096e+03 -2.57279e+05 6.15860e+02 -1.43037e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54523e+04 -8.75851e+04 1.54445e+06 2.96812e+02 -3.07131e+02 Constr. rmsd 3.15916e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 42897999 vol min/aver 0.320! load imb.: force 9.5% pme mesh/force 1.066 Step Time 42898000 85796.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59158e+03 2.43680e+04 1.78220e+04 1.88250e+02 3.45711e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58109e+04 -1.95737e+03 -2.58845e+05 6.37897e+02 -1.43927e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56594e+04 -8.82673e+04 1.54446e+06 2.97921e+02 3.02676e+02 Constr. rmsd 3.06085e-06 DD step 42898999 vol min/aver 0.307 load imb.: force 19.5% pme mesh/force 1.040 Step Time 42899000 85798.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55475e+03 2.48897e+04 1.77960e+04 1.44314e+02 3.50712e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60963e+04 -2.50045e+03 -2.58424e+05 5.98751e+02 -1.43337e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50400e+04 -8.82975e+04 1.54460e+06 2.94606e+02 2.29609e+02 Constr. rmsd 3.15194e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42899999 vol min/aver 0.334! load imb.: force 9.8% pme mesh/force 1.090 Step Time 42900000 85800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68220e+03 2.44633e+04 1.79960e+04 1.65799e+02 3.44576e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59593e+04 -1.83196e+03 -2.59393e+05 6.37268e+02 -1.43876e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59419e+04 -8.79339e+04 1.54449e+06 2.99433e+02 1.64282e+02 Constr. rmsd 3.13932e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42900999 vol min/aver 0.332! load imb.: force 8.7% pme mesh/force 1.077 Step Time 42901000 85802.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64239e+03 2.49054e+04 1.80222e+04 1.69532e+02 3.32952e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56904e+04 -2.11433e+03 -2.58894e+05 5.93412e+02 -1.43656e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48982e+04 -8.87576e+04 1.54451e+06 2.93847e+02 2.54169e+02 Constr. rmsd 3.01219e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 42901999 vol min/aver 0.339! load imb.: force 11.2% pme mesh/force 1.027 Step Time 42902000 85804.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53859e+03 2.44929e+04 1.80202e+04 2.01451e+02 3.46805e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59236e+04 -1.83204e+03 -2.59486e+05 6.49005e+02 -1.44024e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42455e+04 -8.97786e+04 1.54461e+06 2.90353e+02 -8.40566e+01 Constr. rmsd 2.93914e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42902999 vol min/aver 0.357! load imb.: force 9.3% pme mesh/force 1.064 Step Time 42903000 85806.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28974e+03 2.42179e+04 1.79331e+04 1.79227e+02 3.46572e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58088e+04 -1.95339e+03 -2.59828e+05 5.84150e+02 -1.45303e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46898e+04 -9.06130e+04 1.54452e+06 2.92731e+02 -2.54434e+02 Constr. rmsd 3.02994e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42903999 vol min/aver 0.340! load imb.: force 11.4% pme mesh/force 1.065 Step Time 42904000 85808.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59931e+03 2.48278e+04 1.78897e+04 1.88242e+02 3.39438e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59158e+04 -2.49680e+03 -2.58976e+05 6.05477e+02 -1.44052e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47198e+04 -8.93322e+04 1.54469e+06 2.92892e+02 -4.84524e+02 Constr. rmsd 2.90578e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42904999 vol min/aver 0.337! load imb.: force 9.5% pme mesh/force 1.069 Step Time 42905000 85810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25869e+03 2.44431e+04 1.78092e+04 2.19291e+02 3.40270e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56638e+04 -2.27725e+03 -2.58332e+05 6.58619e+02 -1.44154e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46610e+04 -8.94934e+04 1.54473e+06 2.92577e+02 -9.01200e+01 Constr. rmsd 2.98132e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42905999 vol min/aver 0.346! load imb.: force 9.7% pme mesh/force 1.060 Step Time 42906000 85812.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46297e+03 2.42445e+04 1.81130e+04 1.68831e+02 3.40162e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54971e+04 -1.79164e+03 -2.59119e+05 6.54127e+02 -1.44368e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46662e+04 -8.97022e+04 1.54470e+06 2.92605e+02 5.83482e+01 Constr. rmsd 2.99732e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42906999 vol min/aver 0.357! load imb.: force 10.3% pme mesh/force 1.095 Step Time 42907000 85814.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52999e+03 2.42537e+04 1.80003e+04 1.91360e+02 3.45867e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57577e+04 -1.94522e+03 -2.59099e+05 6.42004e+02 -1.44210e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54696e+04 -8.87405e+04 1.54467e+06 2.96905e+02 3.45260e+00 Constr. rmsd 3.06283e-06 DD step 42907999 vol min/aver 0.360 load imb.: force 11.6% pme mesh/force 1.088 Step Time 42908000 85816.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49030e+03 2.45192e+04 1.79726e+04 2.08036e+02 3.30222e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55772e+04 -2.31901e+03 -2.58875e+05 6.39202e+02 -1.44485e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57344e+04 -8.87507e+04 1.54476e+06 2.98322e+02 -8.26772e+01 Constr. rmsd 2.99688e-06 DD step 42908999 vol min/aver 0.353 load imb.: force 10.8% pme mesh/force 1.118 Step Time 42909000 85818.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39644e+03 2.44865e+04 1.79789e+04 1.96809e+02 3.50402e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57495e+04 -2.41344e+03 -2.58054e+05 6.01280e+02 -1.43554e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64109e+04 -8.71434e+04 1.54491e+06 3.01944e+02 -2.39654e+01 Constr. rmsd 3.11693e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42909999 vol min/aver 0.345! load imb.: force 11.0% pme mesh/force 1.100 Step Time 42910000 85820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39402e+03 2.45513e+04 1.77670e+04 2.19961e+02 3.38767e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56555e+04 -2.29249e+03 -2.58827e+05 6.12863e+02 -1.44531e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56945e+04 -8.88367e+04 1.54494e+06 2.98109e+02 -1.67105e+02 Constr. rmsd 2.91845e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42910999 vol min/aver 0.347! load imb.: force 8.3% pme mesh/force 1.102 Step Time 42911000 85822.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52231e+03 2.36513e+04 1.80369e+04 1.95043e+02 3.57945e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57476e+04 -1.99709e+03 -2.58976e+05 6.08383e+02 -1.44632e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52236e+04 -8.94087e+04 1.54493e+06 2.95589e+02 9.85683e+01 Constr. rmsd 3.11997e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42911999 vol min/aver 0.346! load imb.: force 8.7% pme mesh/force 1.108 Step Time 42912000 85824.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39801e+03 2.42352e+04 1.78566e+04 1.77771e+02 3.41593e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55586e+04 -2.09727e+03 -2.58782e+05 6.75806e+02 -1.44561e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55891e+04 -8.89724e+04 1.54502e+06 2.97545e+02 -2.46468e+02 Constr. rmsd 2.97557e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 42912999 vol min/aver 0.368! load imb.: force 10.3% pme mesh/force 1.108 Step Time 42913000 85826.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41915e+03 2.48341e+04 1.80123e+04 2.23965e+02 3.41409e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56845e+04 -1.75996e+03 -2.58678e+05 6.51413e+02 -1.43199e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54121e+04 -8.77865e+04 1.54491e+06 2.96598e+02 4.66838e+02 Constr. rmsd 3.08607e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42913999 vol min/aver 0.335! load imb.: force 9.9% pme mesh/force 1.113 Step Time 42914000 85828.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50153e+03 2.48065e+04 1.81086e+04 2.06128e+02 3.44665e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57186e+04 -2.42895e+03 -2.58232e+05 6.07208e+02 -1.43266e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61624e+04 -8.71031e+04 1.54505e+06 3.00613e+02 -2.11609e+02 Constr. rmsd 2.91286e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42914999 vol min/aver 0.316! load imb.: force 10.6% pme mesh/force 1.096 Step Time 42915000 85830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50369e+03 2.44731e+04 1.79602e+04 1.89333e+02 3.49045e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55279e+04 -1.59780e+03 -2.58772e+05 6.16058e+02 -1.43609e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56375e+04 -8.79718e+04 1.54500e+06 2.97804e+02 9.23015e+01 Constr. rmsd 3.01893e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42915999 vol min/aver 0.350! load imb.: force 8.8% pme mesh/force 1.105 Step Time 42916000 85832.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57294e+03 2.41603e+04 1.75619e+04 1.93626e+02 3.45061e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57146e+04 -2.52242e+03 -2.58004e+05 6.06528e+02 -1.44266e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55136e+04 -8.87526e+04 1.54498e+06 2.97140e+02 1.14362e+02 Constr. rmsd 2.96714e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 42916999 vol min/aver 0.347! load imb.: force 10.0% pme mesh/force 1.110 Step Time 42917000 85834.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44852e+03 2.41653e+04 1.76979e+04 1.73845e+02 3.37490e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56929e+04 -1.77657e+03 -2.59707e+05 6.71631e+02 -1.45259e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52446e+04 -9.00141e+04 1.54502e+06 2.95701e+02 -6.77279e+01 Constr. rmsd 2.92301e-06 DD step 42917999 vol min/aver 0.371 load imb.: force 9.1% pme mesh/force 1.089 Step Time 42918000 85836.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45246e+03 2.44040e+04 1.79591e+04 1.62546e+02 3.42090e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55932e+04 -2.26784e+03 -2.58784e+05 6.19481e+02 -1.44440e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54503e+04 -8.89897e+04 1.54521e+06 2.96802e+02 -3.14111e+02 Constr. rmsd 3.02801e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42918999 vol min/aver 0.369! load imb.: force 9.8% pme mesh/force 1.106 Step Time 42919000 85838.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34489e+03 2.44447e+04 1.80008e+04 1.91514e+02 3.48756e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58864e+04 -2.37266e+03 -2.59151e+05 6.47000e+02 -1.44520e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50880e+04 -8.94325e+04 1.54532e+06 2.94863e+02 1.17020e+02 Constr. rmsd 2.83267e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 42919999 vol min/aver 0.343! load imb.: force 12.2% pme mesh/force 1.075 Step Time 42920000 85840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32662e+03 2.45715e+04 1.81883e+04 1.94393e+02 3.54800e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57853e+04 -1.97999e+03 -2.59633e+05 6.41185e+02 -1.44358e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52900e+04 -8.90678e+04 1.54532e+06 2.95944e+02 1.08382e+02 Constr. rmsd 3.08870e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42920999 vol min/aver 0.354! load imb.: force 19.2% pme mesh/force 1.032 Step Time 42921000 85842.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45335e+03 2.43652e+04 1.79918e+04 2.17006e+02 3.50122e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56566e+04 -1.72660e+03 -2.59088e+05 6.02009e+02 -1.44028e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57664e+04 -8.82614e+04 1.54527e+06 2.98494e+02 3.51765e+02 Constr. rmsd 2.99633e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42921999 vol min/aver 0.366! load imb.: force 13.4% pme mesh/force 1.079 Step Time 42922000 85844.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34889e+03 2.43998e+04 1.81130e+04 1.96385e+02 3.51939e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58295e+04 -1.87762e+03 -2.58763e+05 6.56114e+02 -1.43577e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53563e+04 -8.82208e+04 1.54549e+06 2.96299e+02 1.62078e+02 Constr. rmsd 3.08439e-06 DD step 42922999 vol min/aver 0.324 load imb.: force 10.1% pme mesh/force 1.078 Step Time 42923000 85846.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52793e+03 2.43347e+04 1.78264e+04 1.90765e+02 3.46475e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57681e+04 -2.16160e+03 -2.58588e+05 6.30737e+02 -1.44006e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54138e+04 -8.85925e+04 1.54556e+06 2.96607e+02 4.66592e+02 Constr. rmsd 2.88355e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42923999 vol min/aver 0.319! load imb.: force 11.2% pme mesh/force 1.069 Step Time 42924000 85848.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55079e+03 2.41234e+04 1.78918e+04 1.80169e+02 3.40867e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56126e+04 -2.00888e+03 -2.58996e+05 6.28678e+02 -1.44608e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50075e+04 -8.96008e+04 1.54560e+06 2.94432e+02 -4.64790e+01 Constr. rmsd 2.92805e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42924999 vol min/aver 0.323! load imb.: force 10.5% pme mesh/force 1.073 Step Time 42925000 85850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49525e+03 2.43046e+04 1.79108e+04 1.59995e+02 3.45792e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57698e+04 -2.07076e+03 -2.59130e+05 6.23807e+02 -1.44478e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49840e+04 -8.94943e+04 1.54570e+06 2.94306e+02 3.19946e+02 Constr. rmsd 3.01733e-06 DD step 42925999 vol min/aver 0.331 load imb.: force 12.3% pme mesh/force 1.063 Step Time 42926000 85852.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36253e+03 2.42778e+04 1.79220e+04 1.94204e+02 3.46039e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57798e+04 -2.16301e+03 -2.59444e+05 6.17133e+02 -1.44993e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53990e+04 -8.95942e+04 1.54578e+06 2.96527e+02 3.75439e+02 Constr. rmsd 3.11448e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42926999 vol min/aver 0.309! load imb.: force 11.2% pme mesh/force 1.042 Step Time 42927000 85854.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35234e+03 2.48227e+04 1.78409e+04 2.25765e+02 3.53290e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58125e+04 -1.69149e+03 -2.59944e+05 6.35801e+02 -1.44412e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50961e+04 -8.93164e+04 1.54573e+06 2.94906e+02 4.68239e+02 Constr. rmsd 3.04886e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42927999 vol min/aver 0.328! load imb.: force 10.5% pme mesh/force 1.079 Step Time 42928000 85856.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52978e+03 2.44206e+04 1.79420e+04 2.13522e+02 3.45413e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56281e+04 -2.01210e+03 -2.59110e+05 6.38441e+02 -1.44296e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57984e+04 -8.84972e+04 1.54574e+06 2.98665e+02 1.59881e+01 Constr. rmsd 3.05321e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42928999 vol min/aver 0.318! load imb.: force 11.4% pme mesh/force 1.128 Step Time 42929000 85858.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52698e+03 2.40302e+04 1.76684e+04 1.91870e+02 3.35981e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58615e+04 -2.40851e+03 -2.58889e+05 6.31492e+02 -1.45027e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52023e+04 -8.98251e+04 1.54571e+06 2.95475e+02 7.41263e+00 Constr. rmsd 2.93945e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42929999 vol min/aver 0.328! load imb.: force 10.8% pme mesh/force 1.079 Step Time 42930000 85860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44466e+03 2.41297e+04 1.78143e+04 2.12918e+02 3.44469e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57918e+04 -1.67264e+03 -2.59834e+05 6.31197e+02 -1.45038e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49187e+04 -9.01192e+04 1.54576e+06 2.93957e+02 3.66921e+02 Constr. rmsd 2.96584e-06 DD step 42930999 vol min/aver 0.335 load imb.: force 9.9% pme mesh/force 1.065 Step Time 42931000 85862.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53689e+03 2.46965e+04 1.79435e+04 1.83100e+02 3.46089e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57045e+04 -2.36369e+03 -2.58479e+05 6.15896e+02 -1.43701e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59914e+04 -8.77096e+04 1.54583e+06 2.99698e+02 5.84562e+02 Constr. rmsd 3.04834e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42931999 vol min/aver 0.336! load imb.: force 13.9% pme mesh/force 1.121 Step Time 42932000 85864.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48141e+03 2.46628e+04 1.79849e+04 1.66646e+02 3.34022e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56674e+04 -2.62850e+03 -2.58426e+05 6.16489e+02 -1.44135e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58369e+04 -8.82976e+04 1.54591e+06 2.98871e+02 8.27787e+01 Constr. rmsd 3.01884e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42932999 vol min/aver 0.332! load imb.: force 9.5% pme mesh/force 1.102 Step Time 42933000 85866.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46685e+03 2.42203e+04 1.78988e+04 1.83437e+02 3.44078e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58705e+04 -1.89668e+03 -2.59100e+05 6.14604e+02 -1.44301e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52741e+04 -8.90273e+04 1.54588e+06 2.95859e+02 1.10052e+02 Constr. rmsd 2.87443e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42933999 vol min/aver 0.328! load imb.: force 10.7% pme mesh/force 1.083 Step Time 42934000 85868.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49230e+03 2.42605e+04 1.78179e+04 1.69480e+02 3.49250e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57781e+04 -3.15910e+03 -2.58482e+05 5.72314e+02 -1.45058e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53075e+04 -8.97504e+04 1.54594e+06 2.96038e+02 2.08049e+02 Constr. rmsd 3.09559e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42934999 vol min/aver 0.323! load imb.: force 10.7% pme mesh/force 1.078 Step Time 42935000 85870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41075e+03 2.43101e+04 1.79531e+04 1.98002e+02 3.44807e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57758e+04 -2.24033e+03 -2.58472e+05 6.32728e+02 -1.43984e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53285e+04 -8.86551e+04 1.54587e+06 2.96150e+02 1.00329e+02 Constr. rmsd 3.03966e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42935999 vol min/aver 0.321! load imb.: force 10.5% pme mesh/force 1.090 Step Time 42936000 85872.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39123e+03 2.45524e+04 1.80224e+04 2.12863e+02 3.39626e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56850e+04 -3.47061e+03 -2.57488e+05 6.40308e+02 -1.44058e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57076e+04 -8.83508e+04 1.54585e+06 2.98179e+02 -7.06898e+02 Constr. rmsd 3.11760e-06 DD step 42936999 vol min/aver 0.326 load imb.: force 11.5% pme mesh/force 1.068 Step Time 42937000 85874.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42648e+03 2.42620e+04 1.81389e+04 1.79780e+02 3.40526e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57586e+04 -2.86406e+03 -2.57819e+05 6.60833e+02 -1.43852e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63091e+04 -8.75425e+04 1.54625e+06 3.01399e+02 -5.99696e+02 Constr. rmsd 3.03389e-06 DD step 42937999 vol min/aver 0.323 load imb.: force 10.4% pme mesh/force 1.099 Step Time 42938000 85876.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42326e+03 2.44487e+04 1.80120e+04 1.91839e+02 3.48548e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58326e+04 -2.61742e+03 -2.58872e+05 6.09890e+02 -1.44485e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58414e+04 -8.86438e+04 1.54625e+06 2.98896e+02 -8.40023e+01 Constr. rmsd 2.98713e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42938999 vol min/aver 0.325! load imb.: force 11.8% pme mesh/force 1.168 Step Time 42939000 85878.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37303e+03 2.46368e+04 1.79790e+04 1.69571e+02 3.55359e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56484e+04 -1.83319e+03 -2.59669e+05 5.93852e+02 -1.44548e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49789e+04 -8.95688e+04 1.54625e+06 2.94279e+02 2.43049e+02 Constr. rmsd 2.94025e-06 DD step 42939999 vol min/aver 0.314 load imb.: force 10.2% pme mesh/force 1.128 Step Time 42940000 85880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32647e+03 2.41384e+04 1.80563e+04 1.95083e+02 3.41904e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57480e+04 -3.12913e+03 -2.57772e+05 6.26743e+02 -1.44391e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55939e+04 -8.87975e+04 1.54615e+06 2.97570e+02 -4.26347e+02 Constr. rmsd 3.02301e-06 DD step 42940999 vol min/aver 0.308 load imb.: force 10.8% pme mesh/force 1.115 Step Time 42941000 85882.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44809e+03 2.42087e+04 1.80278e+04 1.61839e+02 3.44550e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57814e+04 -2.15492e+03 -2.59257e+05 6.30598e+02 -1.44708e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47920e+04 -8.99165e+04 1.54627e+06 2.93278e+02 2.35961e+02 Constr. rmsd 3.08115e-06 DD step 42941999 vol min/aver 0.302 load imb.: force 11.0% pme mesh/force 1.094 Step Time 42942000 85884.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52281e+03 2.40488e+04 1.80328e+04 1.95882e+02 3.51544e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55881e+04 -1.85494e+03 -2.59814e+05 6.28009e+02 -1.45138e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41352e+04 -9.10023e+04 1.54628e+06 2.89763e+02 2.38030e+02 Constr. rmsd 2.84807e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42942999 vol min/aver 0.313! load imb.: force 8.7% pme mesh/force 1.118 Step Time 42943000 85886.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56580e+03 2.42929e+04 1.79472e+04 2.24206e+02 3.50054e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55634e+04 -1.54953e+03 -2.59626e+05 5.84632e+02 -1.44496e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42867e+04 -9.02096e+04 1.54630e+06 2.90574e+02 3.00180e+02 Constr. rmsd 2.93793e-06 DD step 42943999 vol min/aver 0.332 load imb.: force 11.0% pme mesh/force 1.089 Step Time 42944000 85888.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46042e+03 2.42069e+04 1.79517e+04 1.74314e+02 3.47393e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57371e+04 -2.91085e+03 -2.58525e+05 6.03968e+02 -1.44828e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48240e+04 -9.00038e+04 1.54637e+06 2.93450e+02 1.22304e+02 Constr. rmsd 3.03658e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 42944999 vol min/aver 0.332! load imb.: force 9.4% pme mesh/force 1.093 Step Time 42945000 85890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46335e+03 2.44757e+04 1.80107e+04 1.78818e+02 3.46928e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58333e+04 -2.12094e+03 -2.59677e+05 6.49860e+02 -1.44717e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45444e+04 -9.01725e+04 1.54653e+06 2.91953e+02 7.81239e+01 Constr. rmsd 2.94776e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42945999 vol min/aver 0.317! load imb.: force 11.2% pme mesh/force 1.087 Step Time 42946000 85892.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50827e+03 2.42511e+04 1.80750e+04 1.79961e+02 3.46672e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55552e+04 -2.26125e+03 -2.59265e+05 6.02021e+02 -1.44888e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50707e+04 -8.98170e+04 1.54654e+06 2.94770e+02 -1.56102e+02 Constr. rmsd 3.02907e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42946999 vol min/aver 0.330! load imb.: force 9.8% pme mesh/force 1.084 Step Time 42947000 85894.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50061e+03 2.45350e+04 1.81461e+04 1.86530e+02 3.48988e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54467e+04 -2.24744e+03 -2.59375e+05 6.27610e+02 -1.44690e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58404e+04 -8.88498e+04 1.54658e+06 2.98890e+02 9.19090e+01 Constr. rmsd 3.04177e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42947999 vol min/aver 0.332! load imb.: force 11.8% pme mesh/force 1.081 Step Time 42948000 85896.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63493e+03 2.47365e+04 1.80814e+04 1.90065e+02 3.36140e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54027e+04 -2.38541e+03 -2.58577e+05 6.45059e+02 -1.43911e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54756e+04 -8.84353e+04 1.54666e+06 2.96937e+02 -4.07025e+02 Constr. rmsd 2.89367e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42948999 vol min/aver 0.334! load imb.: force 10.1% pme mesh/force 1.064 Step Time 42949000 85898.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42460e+03 2.44915e+04 1.79628e+04 1.83487e+02 3.44721e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57658e+04 -2.63031e+03 -2.58346e+05 6.08996e+02 -1.44092e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50074e+04 -8.90846e+04 1.54666e+06 2.94431e+02 9.01847e+01 Constr. rmsd 3.09651e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42949999 vol min/aver 0.311! load imb.: force 11.1% pme mesh/force 1.049 Step Time 42950000 85900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46840e+03 2.44377e+04 1.82184e+04 2.03046e+02 3.52121e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56304e+04 -1.70406e+03 -2.59577e+05 6.05523e+02 -1.44196e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55303e+04 -8.86659e+04 1.54679e+06 2.97230e+02 4.98927e+02 Constr. rmsd 3.11061e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42950999 vol min/aver 0.314! load imb.: force 11.8% pme mesh/force 1.079 Step Time 42951000 85902.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48316e+03 2.42225e+04 1.82083e+04 1.99624e+02 3.43817e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58926e+04 -2.65686e+03 -2.58799e+05 6.06327e+02 -1.44406e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53854e+04 -8.90201e+04 1.54660e+06 2.96455e+02 -5.30565e+02 Constr. rmsd 3.06672e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42951999 vol min/aver 0.341! load imb.: force 10.0% pme mesh/force 1.091 Step Time 42952000 85904.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34105e+03 2.43187e+04 1.81417e+04 1.63563e+02 3.44211e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54610e+04 -1.90939e+03 -2.59110e+05 6.17912e+02 -1.44533e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54351e+04 -8.90984e+04 1.54649e+06 2.96721e+02 4.79959e+01 Constr. rmsd 2.89759e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42952999 vol min/aver 0.373! load imb.: force 11.7% pme mesh/force 1.066 Step Time 42953000 85906.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58056e+03 2.43867e+04 1.80296e+04 1.90161e+02 3.48972e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58828e+04 -2.48907e+03 -2.58363e+05 6.24633e+02 -1.43668e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54299e+04 -8.82380e+04 1.54652e+06 2.96693e+02 7.91667e+00 Constr. rmsd 3.01787e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42953999 vol min/aver 0.371! load imb.: force 10.6% pme mesh/force 1.113 Step Time 42954000 85908.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50198e+03 2.39919e+04 1.79105e+04 1.67301e+02 3.40642e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57014e+04 -2.42000e+03 -2.58815e+05 6.15951e+02 -1.44940e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51173e+04 -8.98223e+04 1.54660e+06 2.95019e+02 -2.66171e+02 Constr. rmsd 3.07556e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 42954999 vol min/aver 0.362! load imb.: force 8.7% pme mesh/force 1.088 Step Time 42955000 85910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.80172e+03 2.42753e+04 1.78579e+04 2.08072e+02 3.37695e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58416e+04 -1.96700e+03 -2.59043e+05 5.81276e+02 -1.44067e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56318e+04 -8.84352e+04 1.54671e+06 2.97773e+02 -6.31195e+01 Constr. rmsd 3.01670e-06 DD step 42955999 vol min/aver 0.359 load imb.: force 9.8% pme mesh/force 1.094 Step Time 42956000 85912.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46096e+03 2.46568e+04 1.79782e+04 1.90107e+02 3.45615e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58280e+04 -2.34582e+03 -2.58476e+05 5.79855e+02 -1.43672e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57605e+04 -8.79113e+04 1.54674e+06 2.98462e+02 2.91026e+01 Constr. rmsd 2.99544e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42956999 vol min/aver 0.354! load imb.: force 10.4% pme mesh/force 1.072 Step Time 42957000 85914.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39753e+03 2.42236e+04 1.80066e+04 1.65108e+02 3.39123e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59649e+04 -2.21477e+03 -2.58761e+05 6.42720e+02 -1.44184e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59706e+04 -8.82133e+04 1.54667e+06 2.99587e+02 -5.37214e+02 Constr. rmsd 3.02410e-06 DD step 42957999 vol min/aver 0.361 load imb.: force 10.2% pme mesh/force 1.074 Step Time 42958000 85916.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45167e+03 2.44307e+04 1.80861e+04 1.92415e+02 3.45144e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56491e+04 -2.61745e+03 -2.57456e+05 6.58736e+02 -1.43154e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57619e+04 -8.73919e+04 1.54670e+06 2.98470e+02 -1.22679e+02 Constr. rmsd 3.03896e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42958999 vol min/aver 0.358! load imb.: force 11.5% pme mesh/force 1.070 Step Time 42959000 85918.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43655e+03 2.42400e+04 1.78527e+04 2.32304e+02 3.52566e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59038e+04 -2.30369e+03 -2.59133e+05 6.16848e+02 -1.44629e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49434e+04 -8.96859e+04 1.54691e+06 2.94089e+02 4.20529e+02 Constr. rmsd 2.95584e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42959999 vol min/aver 0.346! load imb.: force 10.5% pme mesh/force 1.068 Step Time 42960000 85920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58009e+03 2.45629e+04 1.78300e+04 1.94612e+02 3.50675e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57220e+04 -1.98044e+03 -2.58819e+05 6.33505e+02 -1.43769e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46609e+04 -8.91083e+04 1.54696e+06 2.92577e+02 1.91343e+02 Constr. rmsd 2.94315e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42960999 vol min/aver 0.347! load imb.: force 11.4% pme mesh/force 1.080 Step Time 42961000 85922.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40883e+03 2.41874e+04 1.79957e+04 1.67260e+02 3.52323e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58999e+04 -2.14986e+03 -2.59678e+05 6.32319e+02 -1.45013e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52652e+04 -8.97480e+04 1.54703e+06 2.95811e+02 4.04735e+02 Constr. rmsd 3.08907e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 42961999 vol min/aver 0.354! load imb.: force 12.5% pme mesh/force 1.111 Step Time 42962000 85924.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53062e+03 2.42574e+04 1.79022e+04 1.87934e+02 3.47073e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57736e+04 -2.70241e+03 -2.58675e+05 6.38866e+02 -1.44617e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49708e+04 -8.96457e+04 1.54695e+06 2.94235e+02 -1.92377e+02 Constr. rmsd 2.98694e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42962999 vol min/aver 0.347! load imb.: force 13.2% pme mesh/force 1.076 Step Time 42963000 85926.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31564e+03 2.41070e+04 1.77701e+04 2.49179e+02 3.40463e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57484e+04 -2.94642e+03 -2.58556e+05 6.62659e+02 -1.45245e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48927e+04 -9.03526e+04 1.54692e+06 2.93817e+02 -4.33573e+02 Constr. rmsd 3.00895e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42963999 vol min/aver 0.312! load imb.: force 12.0% pme mesh/force 1.075 Step Time 42964000 85928.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49554e+03 2.42627e+04 1.78118e+04 1.79923e+02 3.32780e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59056e+04 -2.63289e+03 -2.58804e+05 6.48362e+02 -1.44806e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54745e+04 -8.93311e+04 1.54698e+06 2.96931e+02 -9.92459e+01 Constr. rmsd 3.12468e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42964999 vol min/aver 0.337! load imb.: force 10.5% pme mesh/force 1.091 Step Time 42965000 85930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34308e+03 2.41089e+04 1.78244e+04 1.82764e+02 3.36730e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56442e+04 -2.28112e+03 -2.59526e+05 5.75668e+02 -1.45760e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50199e+04 -9.07404e+04 1.54708e+06 2.94498e+02 1.54346e+02 Constr. rmsd 2.97141e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42965999 vol min/aver 0.352! load imb.: force 10.4% pme mesh/force 1.095 Step Time 42966000 85932.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66526e+03 2.38528e+04 1.77859e+04 1.57644e+02 3.51049e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61226e+04 -2.23856e+03 -2.59964e+05 6.15668e+02 -1.45492e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51033e+04 -9.03887e+04 1.54711e+06 2.94944e+02 1.13414e+01 Constr. rmsd 2.94882e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42966999 vol min/aver 0.345! load imb.: force 9.7% pme mesh/force 1.080 Step Time 42967000 85934.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65179e+03 2.40621e+04 1.78582e+04 1.93146e+02 3.34585e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56969e+04 -2.95372e+03 -2.58391e+05 6.34625e+02 -1.44902e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48937e+04 -9.00086e+04 1.54713e+06 2.93822e+02 -7.33371e+02 Constr. rmsd 3.02369e-06 DD step 42967999 vol min/aver 0.302 load imb.: force 13.3% pme mesh/force 1.052 Step Time 42968000 85936.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52715e+03 2.43901e+04 1.80061e+04 1.73652e+02 3.56996e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60218e+04 -2.47326e+03 -2.59197e+05 6.21733e+02 -1.44360e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52468e+04 -8.91135e+04 1.54711e+06 2.95713e+02 2.30413e+02 Constr. rmsd 2.89017e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42968999 vol min/aver 0.332! load imb.: force 10.7% pme mesh/force 1.096 Step Time 42969000 85938.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49079e+03 2.44618e+04 1.79508e+04 1.76252e+02 3.41743e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58527e+04 -2.36952e+03 -2.58968e+05 6.40496e+02 -1.44347e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56675e+04 -8.86800e+04 1.54723e+06 2.97964e+02 -2.33775e+02 Constr. rmsd 3.02885e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 42969999 vol min/aver 0.305! load imb.: force 8.4% pme mesh/force 1.099 Step Time 42970000 85940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53764e+03 2.47037e+04 1.79698e+04 2.23901e+02 3.35819e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57480e+04 -2.30220e+03 -2.58866e+05 6.39437e+02 -1.43988e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49761e+04 -8.90116e+04 1.54734e+06 2.94264e+02 -1.85929e+02 Constr. rmsd 2.95059e-06 DD step 42970999 vol min/aver 0.290 load imb.: force 18.9% pme mesh/force 1.014 Step Time 42971000 85942.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31015e+03 2.45022e+04 1.77753e+04 2.21651e+02 3.46882e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57107e+04 -1.89889e+03 -2.59348e+05 6.51604e+02 -1.44606e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49293e+04 -8.96771e+04 1.54734e+06 2.94013e+02 2.36771e+02 Constr. rmsd 2.96283e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 42971999 vol min/aver 0.291! load imb.: force 14.7% pme mesh/force 1.023 Step Time 42972000 85944.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37620e+03 2.47454e+04 1.78290e+04 1.96571e+02 3.40096e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60558e+04 -2.38463e+03 -2.58428e+05 6.20580e+02 -1.43588e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51620e+04 -8.84260e+04 1.54734e+06 2.95259e+02 1.56877e+02 Constr. rmsd 3.02203e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42972999 vol min/aver 0.305! load imb.: force 10.5% pme mesh/force 1.122 Step Time 42973000 85946.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55539e+03 2.39746e+04 1.79299e+04 1.97637e+02 3.46700e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60419e+04 -2.59207e+03 -2.58116e+05 6.36252e+02 -1.43905e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55665e+04 -8.83385e+04 1.54726e+06 2.97424e+02 2.54080e+02 Constr. rmsd 3.06616e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42973999 vol min/aver 0.311! load imb.: force 10.0% pme mesh/force 1.060 Step Time 42974000 85948.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61213e+03 2.45234e+04 1.76937e+04 2.13216e+02 3.42203e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59179e+04 -1.78118e+03 -2.59451e+05 6.40005e+02 -1.44210e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54213e+04 -8.87887e+04 1.54725e+06 2.96647e+02 -1.09069e+02 Constr. rmsd 2.92453e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42974999 vol min/aver 0.341! load imb.: force 15.0% pme mesh/force 1.076 Step Time 42975000 85950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47596e+03 2.41792e+04 1.78396e+04 1.92633e+02 3.50859e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61902e+04 -2.65818e+03 -2.58913e+05 6.64209e+02 -1.44520e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52259e+04 -8.92944e+04 1.54739e+06 2.95601e+02 -1.59067e+02 Constr. rmsd 3.07660e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42975999 vol min/aver 0.324! load imb.: force 10.4% pme mesh/force 1.116 Step Time 42976000 85952.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45764e+03 2.42785e+04 1.80207e+04 2.17231e+02 3.57592e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60005e+04 -2.32687e+03 -2.58317e+05 6.20275e+02 -1.43473e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51973e+04 -8.82757e+04 1.54742e+06 2.95448e+02 2.51859e+02 Constr. rmsd 3.06725e-06 DD step 42976999 vol min/aver 0.330 load imb.: force 10.7% pme mesh/force 1.079 Step Time 42977000 85954.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50485e+03 2.40974e+04 1.78925e+04 1.77388e+02 3.54456e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61672e+04 -2.20348e+03 -2.59060e+05 6.13834e+02 -1.44266e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59432e+04 -8.83227e+04 1.54751e+06 2.99440e+02 1.38945e+01 Constr. rmsd 2.98083e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42977999 vol min/aver 0.308! load imb.: force 10.0% pme mesh/force 1.101 Step Time 42978000 85956.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65025e+03 2.42756e+04 1.77495e+04 1.86014e+02 3.46668e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62644e+04 -2.37167e+03 -2.58767e+05 5.99304e+02 -1.43947e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50276e+04 -8.89190e+04 1.54741e+06 2.94540e+02 -6.29892e+01 Constr. rmsd 2.94052e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42978999 vol min/aver 0.300! load imb.: force 8.5% pme mesh/force 1.065 Step Time 42979000 85958.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.73306e+03 2.47025e+04 1.79408e+04 1.52665e+02 3.39760e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58862e+04 -2.66252e+03 -2.57988e+05 6.26412e+02 -1.43211e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51897e+04 -8.80211e+04 1.54752e+06 2.95407e+02 -2.08177e+02 Constr. rmsd 2.88742e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42979999 vol min/aver 0.309! load imb.: force 11.1% pme mesh/force 1.100 Step Time 42980000 85960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41472e+03 2.43088e+04 1.78584e+04 1.89059e+02 3.48757e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58348e+04 -1.79698e+03 -2.58765e+05 6.40848e+02 -1.43827e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52110e+04 -8.86164e+04 1.54738e+06 2.95521e+02 2.03663e+02 Constr. rmsd 2.95237e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42980999 vol min/aver 0.302! load imb.: force 11.6% pme mesh/force 1.085 Step Time 42981000 85962.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45470e+03 2.42616e+04 1.77055e+04 1.61030e+02 3.34415e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60282e+04 -2.34051e+03 -2.59125e+05 6.12376e+02 -1.44898e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54059e+04 -8.94917e+04 1.54744e+06 2.96564e+02 -8.56725e+01 Constr. rmsd 2.95854e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42981999 vol min/aver 0.300! load imb.: force 11.9% pme mesh/force 1.029 Step Time 42982000 85964.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43127e+03 2.42063e+04 1.76557e+04 1.77637e+02 3.43403e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59421e+04 -2.25051e+03 -2.58605e+05 6.12936e+02 -1.44395e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56637e+04 -8.87317e+04 1.54754e+06 2.97944e+02 -7.15586e+01 Constr. rmsd 3.10062e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42982999 vol min/aver 0.310! load imb.: force 8.3% pme mesh/force 1.100 Step Time 42983000 85966.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47773e+03 2.45485e+04 1.78440e+04 1.78952e+02 3.40366e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59520e+04 -2.58121e+03 -2.58153e+05 5.87591e+02 -1.43742e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53701e+04 -8.83716e+04 1.54760e+06 2.96373e+02 -3.14377e+02 Constr. rmsd 3.02163e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42983999 vol min/aver 0.315! load imb.: force 10.2% pme mesh/force 1.082 Step Time 42984000 85968.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42967e+03 2.46773e+04 1.79574e+04 1.89024e+02 3.45680e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58592e+04 -2.52244e+03 -2.58064e+05 6.31994e+02 -1.43385e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48880e+04 -8.84971e+04 1.54772e+06 2.93792e+02 3.80544e+02 Constr. rmsd 2.90900e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42984999 vol min/aver 0.327! load imb.: force 13.1% pme mesh/force 1.081 Step Time 42985000 85970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54150e+03 2.40412e+04 1.79626e+04 1.90561e+02 3.48432e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59948e+04 -2.13877e+03 -2.58975e+05 6.45062e+02 -1.44254e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57375e+04 -8.85162e+04 1.54764e+06 2.98339e+02 1.40688e+02 Constr. rmsd 3.06043e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42985999 vol min/aver 0.327! load imb.: force 12.5% pme mesh/force 1.105 Step Time 42986000 85972.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39398e+03 2.42245e+04 1.77836e+04 1.86605e+02 3.37012e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58002e+04 -3.18161e+03 -2.57797e+05 6.10444e+02 -1.44610e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54914e+04 -8.91181e+04 1.54780e+06 2.97022e+02 -2.89591e+02 Constr. rmsd 3.04748e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42986999 vol min/aver 0.314! load imb.: force 11.5% pme mesh/force 1.086 Step Time 42987000 85974.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.74325e+03 2.40287e+04 1.77357e+04 2.14818e+02 3.33316e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58223e+04 -2.76216e+03 -2.58186e+05 6.29549e+02 -1.44441e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46457e+04 -8.97954e+04 1.54773e+06 2.92495e+02 -3.98463e+02 Constr. rmsd 2.87361e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42987999 vol min/aver 0.326! load imb.: force 12.0% pme mesh/force 1.039 Step Time 42988000 85976.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44670e+03 2.42623e+04 1.78625e+04 1.69047e+02 3.45301e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59130e+04 -1.93110e+03 -2.58639e+05 6.33549e+02 -1.43830e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46919e+04 -8.91376e+04 1.54772e+06 2.92742e+02 5.10325e+02 Constr. rmsd 2.93497e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42988999 vol min/aver 0.343! load imb.: force 12.8% pme mesh/force 1.094 Step Time 42989000 85978.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59267e+03 2.43784e+04 1.77922e+04 1.92693e+02 3.46278e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60037e+04 -2.13697e+03 -2.59294e+05 6.41533e+02 -1.44367e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52029e+04 -8.91645e+04 1.54779e+06 2.95478e+02 -4.08773e+01 Constr. rmsd 2.96051e-06 DD step 42989999 vol min/aver 0.328 load imb.: force 9.3% pme mesh/force 1.063 Step Time 42990000 85980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35073e+03 2.42417e+04 1.79783e+04 1.80890e+02 3.47295e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57640e+04 -1.58431e+03 -2.59821e+05 6.66551e+02 -1.44751e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52632e+04 -8.94874e+04 1.54765e+06 2.95801e+02 2.82809e+02 Constr. rmsd 2.98532e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42990999 vol min/aver 0.330! load imb.: force 10.5% pme mesh/force 1.065 Step Time 42991000 85982.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54428e+03 2.44200e+04 1.77091e+04 1.77893e+02 3.35885e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58421e+04 -2.18352e+03 -2.58406e+05 6.36031e+02 -1.43901e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48598e+04 -8.90411e+04 1.54790e+06 2.93641e+02 -7.19925e+01 Constr. rmsd 2.90449e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 42991999 vol min/aver 0.320! load imb.: force 10.3% pme mesh/force 1.096 Step Time 42992000 85984.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38939e+03 2.41059e+04 1.78488e+04 1.85189e+02 3.51992e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61448e+04 -2.40807e+03 -2.58990e+05 6.77046e+02 -1.44527e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47028e+04 -8.98245e+04 1.54801e+06 2.92801e+02 3.05050e+02 Constr. rmsd 2.85331e-06 DD step 42992999 vol min/aver 0.339 load imb.: force 10.8% pme mesh/force 1.086 Step Time 42993000 85986.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37992e+03 2.41267e+04 1.76748e+04 1.83277e+02 3.38870e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59055e+04 -2.28851e+03 -2.58332e+05 6.51054e+02 -1.44311e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50922e+04 -8.92187e+04 1.54785e+06 2.94885e+02 2.91319e+02 Constr. rmsd 2.87344e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42993999 vol min/aver 0.314! load imb.: force 8.5% pme mesh/force 1.107 Step Time 42994000 85988.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51598e+03 2.47749e+04 1.78780e+04 2.05829e+02 3.32212e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59644e+04 -2.34731e+03 -2.58745e+05 6.19938e+02 -1.43811e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45269e+04 -8.92840e+04 1.54804e+06 2.91859e+02 -5.73237e+00 Constr. rmsd 2.94510e-06 DD step 42994999 vol min/aver 0.326 load imb.: force 15.0% pme mesh/force 1.097 Step Time 42995000 85990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47222e+03 2.38532e+04 1.80144e+04 1.87124e+02 3.49120e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60081e+04 -1.90597e+03 -2.59370e+05 6.22070e+02 -1.44628e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42577e+04 -9.03705e+04 1.54807e+06 2.90418e+02 -1.86571e+02 Constr. rmsd 3.16812e-06 DD step 42995999 vol min/aver 0.320 load imb.: force 9.6% pme mesh/force 1.111 Step Time 42996000 85992.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35266e+03 2.44844e+04 1.76730e+04 1.57849e+02 3.43207e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59595e+04 -1.90039e+03 -2.59355e+05 5.97748e+02 -1.44599e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53625e+04 -8.92361e+04 1.54821e+06 2.96332e+02 2.24253e+02 Constr. rmsd 3.10376e-06 DD step 42996999 vol min/aver 0.330 load imb.: force 24.9% pme mesh/force 0.990 Step Time 42997000 85994.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43734e+03 2.44586e+04 1.79217e+04 1.62312e+02 3.40281e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59050e+04 -2.75495e+03 -2.58968e+05 6.49111e+02 -1.44786e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52302e+04 -8.95561e+04 1.54837e+06 2.95624e+02 -2.06478e+02 Constr. rmsd 3.03906e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42997999 vol min/aver 0.304! load imb.: force 12.7% pme mesh/force 1.109 Step Time 42998000 85996.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50759e+03 2.45080e+04 1.80926e+04 1.85935e+02 3.51919e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56031e+04 -2.84335e+03 -2.58119e+05 6.36633e+02 -1.43909e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48918e+04 -8.90171e+04 1.54826e+06 2.93813e+02 -1.35714e+01 Constr. rmsd 2.93908e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42998999 vol min/aver 0.312! load imb.: force 9.4% pme mesh/force 1.153 Step Time 42999000 85998.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52710e+03 2.42276e+04 1.80080e+04 1.94963e+02 3.43319e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56586e+04 -2.08658e+03 -2.59124e+05 6.22962e+02 -1.44538e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56204e+04 -8.89176e+04 1.54828e+06 2.97712e+02 5.46037e+02 Constr. rmsd 3.02094e-06 DD step 42999999 vol min/aver 0.329 load imb.: force 10.8% pme mesh/force 1.092 Step Time 43000000 86000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53722e+03 2.42893e+04 1.78302e+04 2.01704e+02 3.52866e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56761e+04 -1.87018e+03 -2.59442e+05 6.51346e+02 -1.44597e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54993e+04 -8.90981e+04 1.54827e+06 2.97064e+02 -2.54522e+00 Constr. rmsd 3.02867e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43000999 vol min/aver 0.287! load imb.: force 10.4% pme mesh/force 1.103 Step Time 43001000 86002.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44205e+03 2.44834e+04 1.76811e+04 1.69107e+02 3.31700e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55794e+04 -2.37515e+03 -2.58559e+05 6.57892e+02 -1.44604e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51099e+04 -8.94942e+04 1.54823e+06 2.94980e+02 6.57154e+01 Constr. rmsd 3.00569e-06 DD step 43001999 vol min/aver 0.287 load imb.: force 13.8% pme mesh/force 1.106 Step Time 43002000 86004.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47034e+03 2.47917e+04 1.77522e+04 1.92080e+02 3.55385e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56428e+04 -2.27751e+03 -2.58713e+05 6.79643e+02 -1.43908e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58501e+04 -8.80577e+04 1.54840e+06 2.98942e+02 -5.03041e+01 Constr. rmsd 2.98681e-06 DD step 43002999 vol min/aver 0.290 load imb.: force 12.0% pme mesh/force 1.089 Step Time 43003000 86006.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64669e+03 2.48807e+04 1.80463e+04 1.86387e+02 3.49784e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57437e+04 -2.56740e+03 -2.58234e+05 6.24977e+02 -1.43175e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54953e+04 -8.76794e+04 1.54833e+06 2.97043e+02 9.76884e+01 Constr. rmsd 3.06846e-06 DD step 43003999 vol min/aver 0.298 load imb.: force 13.0% pme mesh/force 1.088 Step Time 43004000 86008.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36248e+03 2.42872e+04 1.77952e+04 1.90062e+02 3.44227e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57694e+04 -2.47200e+03 -2.58691e+05 6.02432e+02 -1.44714e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49747e+04 -8.97391e+04 1.54836e+06 2.94256e+02 -3.31262e+02 Constr. rmsd 2.90924e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43004999 vol min/aver 0.315! load imb.: force 10.2% pme mesh/force 1.068 Step Time 43005000 86010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28669e+03 2.44092e+04 1.78368e+04 1.67781e+02 3.44618e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56079e+04 -1.86195e+03 -2.59309e+05 6.54889e+02 -1.44761e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45049e+04 -9.02563e+04 1.54840e+06 2.91742e+02 2.41081e+02 Constr. rmsd 2.97022e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43005999 vol min/aver 0.331! load imb.: force 12.2% pme mesh/force 1.045 Step Time 43006000 86012.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47487e+03 2.46518e+04 1.80139e+04 1.49140e+02 3.50167e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58278e+04 -2.04222e+03 -2.59374e+05 6.38179e+02 -1.44159e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54248e+04 -8.87344e+04 1.54861e+06 2.96665e+02 3.83703e+02 Constr. rmsd 2.96014e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43006999 vol min/aver 0.339! load imb.: force 9.4% pme mesh/force 1.048 Step Time 43007000 86014.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56095e+03 2.44431e+04 1.78542e+04 2.02370e+02 3.31873e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58434e+04 -2.00427e+03 -2.59015e+05 6.16802e+02 -1.44180e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52982e+04 -8.88816e+04 1.54859e+06 2.95988e+02 -6.78817e+01 Constr. rmsd 3.02914e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43007999 vol min/aver 0.341! load imb.: force 9.6% pme mesh/force 1.102 Step Time 43008000 86016.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51603e+03 2.45356e+04 1.79799e+04 2.35043e+02 3.34452e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58497e+04 -2.33527e+03 -2.58524e+05 5.96499e+02 -1.43802e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49524e+04 -8.88494e+04 1.54857e+06 2.94137e+02 -2.60300e+02 Constr. rmsd 3.00876e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43008999 vol min/aver 0.335! load imb.: force 9.2% pme mesh/force 1.110 Step Time 43009000 86018.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59746e+03 2.45633e+04 1.78891e+04 1.79225e+02 3.35575e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57437e+04 -2.52668e+03 -2.57899e+05 5.95110e+02 -1.43502e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54523e+04 -8.80499e+04 1.54857e+06 2.96813e+02 4.96874e+01 Constr. rmsd 3.13544e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43009999 vol min/aver 0.356! load imb.: force 10.4% pme mesh/force 1.098 Step Time 43010000 86020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54399e+03 2.48296e+04 1.79840e+04 1.42703e+02 3.50655e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59197e+04 -2.20486e+03 -2.58008e+05 6.09436e+02 -1.42677e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59518e+04 -8.67252e+04 1.54874e+06 2.99486e+02 3.79397e+02 Constr. rmsd 2.94969e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43010999 vol min/aver 0.345! load imb.: force 9.6% pme mesh/force 1.071 Step Time 43011000 86022.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52989e+03 2.48504e+04 1.79828e+04 1.80997e+02 3.35070e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58983e+04 -2.02105e+03 -2.58498e+05 6.27578e+02 -1.43099e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53859e+04 -8.77128e+04 1.54882e+06 2.96457e+02 1.07998e+02 Constr. rmsd 2.97800e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43011999 vol min/aver 0.358! load imb.: force 10.5% pme mesh/force 1.071 Step Time 43012000 86024.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41864e+03 2.42375e+04 1.82412e+04 2.28087e+02 3.45764e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58924e+04 -2.32391e+03 -2.58855e+05 6.46292e+02 -1.44057e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63570e+04 -8.76998e+04 1.54878e+06 3.01655e+02 3.50556e+02 Constr. rmsd 2.99630e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43012999 vol min/aver 0.344! load imb.: force 12.6% pme mesh/force 1.079 Step Time 43013000 86026.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63043e+03 2.44206e+04 1.81032e+04 1.96454e+02 3.36628e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57614e+04 -2.34236e+03 -2.58552e+05 6.15428e+02 -1.43801e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.66607e+04 -8.71403e+04 1.54879e+06 3.03281e+02 -2.12858e+02 Constr. rmsd 3.00941e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43013999 vol min/aver 0.348! load imb.: force 8.5% pme mesh/force 1.091 Step Time 43014000 86028.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43062e+03 2.45135e+04 1.81617e+04 1.78679e+02 3.45148e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60327e+04 -2.41489e+03 -2.58275e+05 6.28682e+02 -1.43292e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58365e+04 -8.74555e+04 1.54886e+06 2.98869e+02 6.21055e+01 Constr. rmsd 3.10695e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43014999 vol min/aver 0.336! load imb.: force 10.0% pme mesh/force 1.053 Step Time 43015000 86030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40758e+03 2.43957e+04 1.80344e+04 1.81247e+02 3.44473e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62689e+04 -2.31921e+03 -2.59133e+05 6.59790e+02 -1.44060e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52387e+04 -8.88216e+04 1.54877e+06 2.95669e+02 1.60154e+02 Constr. rmsd 3.14983e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43015999 vol min/aver 0.365! load imb.: force 9.4% pme mesh/force 1.063 Step Time 43016000 86032.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58349e+03 2.44405e+04 1.79444e+04 1.73679e+02 3.41910e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59462e+04 -1.95107e+03 -2.59139e+05 6.31334e+02 -1.43952e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54020e+04 -8.85496e+04 1.54905e+06 2.96544e+02 2.45761e+02 Constr. rmsd 2.87707e-06 DD step 43016999 vol min/aver 0.360 load imb.: force 11.2% pme mesh/force 1.061 Step Time 43017000 86034.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69038e+03 2.45102e+04 1.79097e+04 1.88994e+02 3.44446e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62081e+04 -2.66117e+03 -2.58817e+05 6.55930e+02 -1.43870e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52427e+04 -8.86272e+04 1.54913e+06 2.95691e+02 4.34019e+01 Constr. rmsd 2.96795e-06 DD step 43017999 vol min/aver 0.361 load imb.: force 9.0% pme mesh/force 1.040 Step Time 43018000 86036.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44061e+03 2.41691e+04 1.79938e+04 1.95964e+02 3.43085e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61420e+04 -2.47241e+03 -2.59561e+05 6.27079e+02 -1.45034e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56604e+04 -8.93738e+04 1.54910e+06 2.97927e+02 2.61172e+02 Constr. rmsd 3.11682e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43018999 vol min/aver 0.356! load imb.: force 12.5% pme mesh/force 1.062 Step Time 43019000 86038.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42019e+03 2.42024e+04 1.79622e+04 1.91877e+02 3.46283e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60170e+04 -2.18626e+03 -2.59683e+05 6.34145e+02 -1.44979e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55114e+04 -8.94672e+04 1.54909e+06 2.97129e+02 -2.97114e+01 Constr. rmsd 3.10100e-06 DD step 43019999 vol min/aver 0.340 load imb.: force 8.7% pme mesh/force 1.116 Step Time 43020000 86040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59803e+03 2.43029e+04 1.80063e+04 1.71006e+02 3.48943e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58607e+04 -1.75247e+03 -2.59488e+05 6.55374e+02 -1.44156e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51109e+04 -8.90456e+04 1.54901e+06 2.94985e+02 -4.99658e+02 Constr. rmsd 3.03266e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43020999 vol min/aver 0.344! load imb.: force 11.3% pme mesh/force 1.082 Step Time 43021000 86042.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64355e+03 2.42537e+04 1.79284e+04 1.54544e+02 3.52353e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58687e+04 -2.13306e+03 -2.59121e+05 5.83192e+02 -1.44298e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55078e+04 -8.87902e+04 1.54900e+06 2.97109e+02 -7.93391e+01 Constr. rmsd 3.01893e-06 DD step 43021999 vol min/aver 0.338 load imb.: force 13.0% pme mesh/force 1.073 Step Time 43022000 86044.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35340e+03 2.42822e+04 1.80550e+04 1.90005e+02 3.48181e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60379e+04 -2.15371e+03 -2.58479e+05 6.06506e+02 -1.43626e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57342e+04 -8.78921e+04 1.54909e+06 2.98321e+02 2.04373e+02 Constr. rmsd 3.06128e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43022999 vol min/aver 0.342! load imb.: force 10.2% pme mesh/force 1.045 Step Time 43023000 86046.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53425e+03 2.42716e+04 1.81099e+04 2.21003e+02 3.47527e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58408e+04 -2.39744e+03 -2.58796e+05 6.26969e+02 -1.44113e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57962e+04 -8.83171e+04 1.54903e+06 2.98653e+02 9.09962e+00 Constr. rmsd 2.95989e-06 DD step 43023999 vol min/aver 0.357 load imb.: force 10.3% pme mesh/force 1.060 Step Time 43024000 86048.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55533e+03 2.41388e+04 1.80237e+04 1.56407e+02 3.45796e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60014e+04 -3.09456e+03 -2.57958e+05 6.31226e+02 -1.44088e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55531e+04 -8.85345e+04 1.54927e+06 2.97352e+02 -2.24112e+02 Constr. rmsd 3.02585e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43024999 vol min/aver 0.377! load imb.: force 10.8% pme mesh/force 1.055 Step Time 43025000 86050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36952e+03 2.43360e+04 1.79709e+04 1.99761e+02 3.48017e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56709e+04 -2.28150e+03 -2.58383e+05 6.41745e+02 -1.43995e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50504e+04 -8.89450e+04 1.54923e+06 2.94661e+02 -8.73763e+01 Constr. rmsd 2.97428e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43025999 vol min/aver 0.369! load imb.: force 11.1% pme mesh/force 1.081 Step Time 43026000 86052.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34748e+03 2.43255e+04 1.78084e+04 1.92827e+02 3.47427e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58633e+04 -2.46748e+03 -2.59264e+05 6.14677e+02 -1.45105e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52234e+04 -8.98820e+04 1.54930e+06 2.95587e+02 -2.30420e+01 Constr. rmsd 2.99099e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43026999 vol min/aver 0.361! load imb.: force 9.3% pme mesh/force 1.108 Step Time 43027000 86054.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41912e+03 2.44040e+04 1.79063e+04 1.46004e+02 3.50541e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57124e+04 -1.77734e+03 -2.59807e+05 6.06385e+02 -1.44885e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57259e+04 -8.91593e+04 1.54926e+06 2.98277e+02 3.26552e+02 Constr. rmsd 3.02961e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43027999 vol min/aver 0.373! load imb.: force 9.2% pme mesh/force 1.096 Step Time 43028000 86056.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56974e+03 2.41926e+04 1.79608e+04 1.87357e+02 3.40478e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55412e+04 -1.74958e+03 -2.59612e+05 6.25516e+02 -1.44880e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47500e+04 -9.01300e+04 1.54935e+06 2.93053e+02 -4.47697e+02 Constr. rmsd 2.88696e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43028999 vol min/aver 0.368! load imb.: force 14.8% pme mesh/force 1.055 Step Time 43029000 86058.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34498e+03 2.47481e+04 1.79037e+04 2.02635e+02 3.44178e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58474e+04 -2.58603e+03 -2.58091e+05 6.23610e+02 -1.43564e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53960e+04 -8.81684e+04 1.54949e+06 2.96511e+02 3.78443e+02 Constr. rmsd 3.13743e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43029999 vol min/aver 0.364! load imb.: force 10.3% pme mesh/force 1.027 Step Time 43030000 86060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48215e+03 2.39508e+04 1.78604e+04 1.91321e+02 3.53327e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61174e+04 -1.40198e+03 -2.60633e+05 5.86822e+02 -1.45313e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57385e+04 -8.95744e+04 1.54951e+06 2.98345e+02 3.08769e+02 Constr. rmsd 3.14567e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43030999 vol min/aver 0.374! load imb.: force 10.3% pme mesh/force 1.072 Step Time 43031000 86062.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59641e+03 2.38265e+04 1.78129e+04 2.36877e+02 3.49450e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59555e+04 -1.80668e+03 -2.60340e+05 6.32830e+02 -1.45591e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52458e+04 -9.03453e+04 1.54950e+06 2.95708e+02 -3.62442e+02 Constr. rmsd 2.92870e-06 DD step 43031999 vol min/aver 0.348 load imb.: force 8.9% pme mesh/force 1.077 Step Time 43032000 86064.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53301e+03 2.38990e+04 1.80865e+04 1.65533e+02 3.54960e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60537e+04 -1.87904e+03 -2.60064e+05 6.90938e+02 -1.44964e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54837e+04 -8.94807e+04 1.54956e+06 2.96980e+02 3.28050e+02 Constr. rmsd 2.92157e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43032999 vol min/aver 0.358! load imb.: force 12.5% pme mesh/force 1.061 Step Time 43033000 86066.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56619e+03 2.48480e+04 1.78410e+04 1.87541e+02 3.42479e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60020e+04 -2.33441e+03 -2.58964e+05 6.10545e+02 -1.43818e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56739e+04 -8.81440e+04 1.54967e+06 2.97999e+02 -4.71063e+01 Constr. rmsd 2.91695e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43033999 vol min/aver 0.355! load imb.: force 10.0% pme mesh/force 1.057 Step Time 43034000 86068.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44221e+03 2.44099e+04 1.79682e+04 2.28642e+02 3.45139e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57837e+04 -2.09536e+03 -2.59299e+05 6.34538e+02 -1.44475e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57680e+04 -8.87073e+04 1.54964e+06 2.98502e+02 -6.35893e+01 Constr. rmsd 3.07099e-06 DD step 43034999 vol min/aver 0.344 load imb.: force 11.3% pme mesh/force 1.052 Step Time 43035000 86070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46794e+03 2.45640e+04 1.79893e+04 1.89174e+02 3.54470e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61018e+04 -1.81457e+03 -2.59475e+05 6.70648e+02 -1.43762e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52697e+04 -8.84921e+04 1.54962e+06 2.95835e+02 -4.21558e+00 Constr. rmsd 2.91018e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43035999 vol min/aver 0.352! load imb.: force 10.9% pme mesh/force 1.038 Step Time 43036000 86072.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38854e+03 2.42006e+04 1.79469e+04 1.65809e+02 3.53997e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62061e+04 -1.69782e+03 -2.59648e+05 5.79293e+02 -1.44318e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49653e+04 -8.93530e+04 1.54974e+06 2.94206e+02 6.50890e+02 Constr. rmsd 3.03550e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43036999 vol min/aver 0.362! load imb.: force 12.6% pme mesh/force 1.068 Step Time 43037000 86074.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62179e+03 2.43922e+04 1.80735e+04 1.88077e+02 3.31602e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58180e+04 -2.22354e+03 -2.58321e+05 6.15238e+02 -1.43520e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46177e+04 -8.89025e+04 1.54969e+06 2.92345e+02 -5.76272e+02 Constr. rmsd 3.01156e-06 DD step 43037999 vol min/aver 0.356 load imb.: force 9.7% pme mesh/force 1.089 Step Time 43038000 86076.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43155e+03 2.45010e+04 1.79266e+04 1.50613e+02 3.30211e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59852e+04 -1.95081e+03 -2.59080e+05 6.45380e+02 -1.44088e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57928e+04 -8.82954e+04 1.54969e+06 2.98635e+02 -2.13754e+02 Constr. rmsd 3.19441e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43038999 vol min/aver 0.348! load imb.: force 9.9% pme mesh/force 1.071 Step Time 43039000 86078.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47663e+03 2.40198e+04 1.78446e+04 1.95551e+02 3.52871e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61575e+04 -2.75518e+03 -2.58049e+05 6.46517e+02 -1.43935e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58065e+04 -8.81287e+04 1.54967e+06 2.98709e+02 -2.24152e+01 Constr. rmsd 3.14073e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43039999 vol min/aver 0.368! load imb.: force 10.2% pme mesh/force 1.086 Step Time 43040000 86080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43222e+03 2.43743e+04 1.79044e+04 2.07938e+02 3.41578e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61210e+04 -2.32830e+03 -2.58861e+05 6.13479e+02 -1.44120e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52629e+04 -8.88575e+04 1.54980e+06 2.95799e+02 8.04991e+00 Constr. rmsd 3.12277e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43040999 vol min/aver 0.377! load imb.: force 8.2% pme mesh/force 1.087 Step Time 43041000 86082.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49800e+03 2.42541e+04 1.78232e+04 1.73674e+02 3.41037e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59357e+04 -1.97066e+03 -2.59003e+05 6.64255e+02 -1.44214e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52925e+04 -8.89220e+04 1.54988e+06 2.95957e+02 -6.75053e+01 Constr. rmsd 3.04666e-06 DD step 43041999 vol min/aver 0.360 load imb.: force 13.2% pme mesh/force 1.050 Step Time 43042000 86084.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57676e+03 2.44962e+04 1.77373e+04 2.08903e+02 3.41450e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59220e+04 -2.20670e+03 -2.58853e+05 6.31477e+02 -1.44073e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54790e+04 -8.85938e+04 1.54989e+06 2.96956e+02 1.07367e+02 Constr. rmsd 2.98326e-06 DD step 43042999 vol min/aver 0.368 load imb.: force 8.7% pme mesh/force 1.093 Step Time 43043000 86086.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55054e+03 2.43573e+04 1.77143e+04 1.51858e+02 3.46843e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59992e+04 -2.61508e+03 -2.57891e+05 6.48766e+02 -1.43616e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49504e+04 -8.86657e+04 1.54973e+06 2.94126e+02 -8.71942e+02 Constr. rmsd 2.99470e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43043999 vol min/aver 0.347! load imb.: force 11.5% pme mesh/force 1.083 Step Time 43044000 86088.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56396e+03 2.44739e+04 1.77683e+04 2.06256e+02 3.48884e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60206e+04 -1.94102e+03 -2.58941e+05 6.53221e+02 -1.43707e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48372e+04 -8.88697e+04 1.54999e+06 2.93520e+02 -2.52247e+02 Constr. rmsd 2.87117e-06 Writing checkpoint, step 43044700 at Thu Mar 9 20:05:43 2023 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43044999 vol min/aver 0.356! load imb.: force 16.9% pme mesh/force 1.073 Step Time 43045000 86090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62004e+03 2.43491e+04 1.78105e+04 1.90763e+02 3.36342e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59022e+04 -2.34849e+03 -2.58858e+05 6.67332e+02 -1.44303e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50457e+04 -8.92573e+04 1.54994e+06 2.94636e+02 -3.01323e+02 Constr. rmsd 3.03238e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43045999 vol min/aver 0.351! load imb.: force 9.0% pme mesh/force 1.078 Step Time 43046000 86092.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48741e+03 2.41818e+04 1.81294e+04 1.59198e+02 3.49137e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59181e+04 -1.05294e+03 -2.59705e+05 5.82020e+02 -1.43808e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50226e+04 -8.87859e+04 1.55002e+06 2.94513e+02 4.59358e+02 Constr. rmsd 3.13866e-06 DD step 43046999 vol min/aver 0.350 load imb.: force 8.2% pme mesh/force 1.091 Step Time 43047000 86094.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60551e+03 2.45925e+04 1.80956e+04 1.73062e+02 3.48403e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59147e+04 -1.75951e+03 -2.59191e+05 6.60493e+02 -1.43425e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55309e+04 -8.78941e+04 1.55010e+06 2.97233e+02 2.30990e+02 Constr. rmsd 3.17695e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43047999 vol min/aver 0.345! load imb.: force 11.2% pme mesh/force 1.092 Step Time 43048000 86096.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56552e+03 2.44295e+04 1.79245e+04 1.58139e+02 3.47410e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59650e+04 -2.01908e+03 -2.59039e+05 5.79782e+02 -1.43962e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57552e+04 -8.82064e+04 1.55016e+06 2.98434e+02 6.63169e+01 Constr. rmsd 3.02898e-06 DD step 43048999 vol min/aver 0.333 load imb.: force 9.7% pme mesh/force 1.079 Step Time 43049000 86098.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34229e+03 2.47715e+04 1.80519e+04 1.88599e+02 3.37572e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59238e+04 -2.10331e+03 -2.59276e+05 6.59265e+02 -1.44066e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51588e+04 -8.89077e+04 1.55024e+06 2.95242e+02 -1.84705e+02 Constr. rmsd 3.07685e-06 DD step 43049999 vol min/aver 0.357 load imb.: force 8.1% pme mesh/force 1.095 Step Time 43050000 86100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52129e+03 2.37918e+04 1.79410e+04 1.52097e+02 3.40173e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58479e+04 -1.49406e+03 -2.60180e+05 6.04566e+02 -1.45414e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54281e+04 -8.99859e+04 1.55025e+06 2.96683e+02 -3.30124e+02 Constr. rmsd 3.07030e-06 DD step 43050999 vol min/aver 0.332 load imb.: force 9.6% pme mesh/force 1.116 Step Time 43051000 86102.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48796e+03 2.41589e+04 1.77808e+04 1.79863e+02 3.49613e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58951e+04 -2.04882e+03 -2.59429e+05 6.18137e+02 -1.44861e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55579e+04 -8.93035e+04 1.55042e+06 2.97378e+02 4.22683e+02 Constr. rmsd 3.05806e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43051999 vol min/aver 0.336! load imb.: force 11.3% pme mesh/force 1.097 Step Time 43052000 86104.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34850e+03 2.42609e+04 1.79598e+04 2.36147e+02 3.39925e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57244e+04 -1.97829e+03 -2.59466e+05 6.35182e+02 -1.44880e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53883e+04 -8.94920e+04 1.55042e+06 2.96470e+02 8.13713e+00 Constr. rmsd 3.00952e-06 DD step 43052999 vol min/aver 0.358 load imb.: force 12.9% pme mesh/force 1.105 Step Time 43053000 86106.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46389e+03 2.38072e+04 1.79182e+04 1.94511e+02 3.45896e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58416e+04 -1.74944e+03 -2.60036e+05 6.58052e+02 -1.45443e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56317e+04 -8.98115e+04 1.55031e+06 2.97773e+02 -2.99755e+01 Constr. rmsd 3.05790e-06 DD step 43053999 vol min/aver 0.366 load imb.: force 11.7% pme mesh/force 1.045 Step Time 43054000 86108.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26606e+03 2.38432e+04 1.80628e+04 2.03868e+02 3.45455e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58553e+04 -2.51612e+03 -2.59022e+05 6.25326e+02 -1.45227e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57924e+04 -8.94348e+04 1.55032e+06 2.98633e+02 5.38459e+01 Constr. rmsd 3.02373e-06 DD step 43054999 vol min/aver 0.369 load imb.: force 10.6% pme mesh/force 1.098 Step Time 43055000 86110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53785e+03 2.40966e+04 1.79704e+04 2.27773e+02 3.48050e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62067e+04 -1.66456e+03 -2.60373e+05 6.22414e+02 -1.44896e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48253e+04 -9.00702e+04 1.55049e+06 2.93457e+02 2.55793e+02 Constr. rmsd 2.86970e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43055999 vol min/aver 0.369! load imb.: force 9.0% pme mesh/force 1.066 Step Time 43056000 86112.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54021e+03 2.40866e+04 1.77920e+04 1.77850e+02 3.45187e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61640e+04 -2.29371e+03 -2.59777e+05 6.03270e+02 -1.45255e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49568e+04 -9.02986e+04 1.55056e+06 2.94160e+02 -3.10468e+02 Constr. rmsd 3.03401e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43056999 vol min/aver 0.346! load imb.: force 10.9% pme mesh/force 1.079 Step Time 43057000 86114.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54551e+03 2.45484e+04 1.77903e+04 1.54783e+02 3.40686e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59547e+04 -2.43101e+03 -2.58978e+05 6.55270e+02 -1.44353e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49602e+04 -8.93927e+04 1.55060e+06 2.94179e+02 -3.38522e+02 Constr. rmsd 3.13991e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43057999 vol min/aver 0.354! load imb.: force 12.1% pme mesh/force 1.072 Step Time 43058000 86116.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49878e+03 2.42646e+04 1.77736e+04 1.87025e+02 3.42905e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62925e+04 -9.40136e+02 -2.61085e+05 6.67260e+02 -1.44912e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48947e+04 -9.00172e+04 1.55061e+06 2.93828e+02 5.58293e+02 Constr. rmsd 2.95484e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43058999 vol min/aver 0.354! load imb.: force 8.8% pme mesh/force 1.147 Step Time 43059000 86118.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37640e+03 2.46689e+04 1.78860e+04 1.67401e+02 3.35420e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61748e+04 -1.73349e+03 -2.59888e+05 5.95201e+02 -1.44398e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55978e+04 -8.88004e+04 1.55050e+06 2.97591e+02 3.17305e+02 Constr. rmsd 3.03735e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43059999 vol min/aver 0.335! load imb.: force 18.6% pme mesh/force 1.105 Step Time 43060000 86120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40359e+03 2.43595e+04 1.77204e+04 2.05240e+02 3.35066e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61530e+04 -2.75690e+03 -2.59124e+05 6.18367e+02 -1.45070e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47453e+04 -9.03250e+04 1.55060e+06 2.93028e+02 -3.21412e+02 Constr. rmsd 2.88103e-06 DD step 43060999 vol min/aver 0.310 load imb.: force 11.1% pme mesh/force 1.119 Step Time 43061000 86122.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45869e+03 2.39946e+04 1.76953e+04 1.69228e+02 3.40884e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63292e+04 -1.68065e+03 -2.60482e+05 5.90271e+02 -1.45517e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53985e+04 -9.01181e+04 1.55068e+06 2.96525e+02 -1.90341e+01 Constr. rmsd 3.16166e-06 DD step 43061999 vol min/aver 0.328 load imb.: force 9.7% pme mesh/force 1.101 Step Time 43062000 86124.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46882e+03 2.42149e+04 1.78309e+04 1.93391e+02 3.54546e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63782e+04 -2.31301e+03 -2.59151e+05 6.42201e+02 -1.44191e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47796e+04 -8.94110e+04 1.55072e+06 2.93212e+02 7.89126e+02 Constr. rmsd 2.91951e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43062999 vol min/aver 0.318! load imb.: force 10.2% pme mesh/force 1.087 Step Time 43063000 86126.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28673e+03 2.43675e+04 1.77415e+04 1.98514e+02 3.38203e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64016e+04 -1.74700e+03 -2.60465e+05 6.11789e+02 -1.45222e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52141e+04 -9.00078e+04 1.55097e+06 2.95538e+02 4.95238e+02 Constr. rmsd 3.05559e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43063999 vol min/aver 0.338! load imb.: force 12.6% pme mesh/force 1.105 Step Time 43064000 86128.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43303e+03 2.45061e+04 1.79151e+04 1.76858e+02 3.41964e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62714e+04 -2.01217e+03 -2.59881e+05 5.97343e+02 -1.44574e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50808e+04 -8.94929e+04 1.55102e+06 2.94824e+02 7.66646e+02 Constr. rmsd 3.01233e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43064999 vol min/aver 0.358! load imb.: force 10.4% pme mesh/force 1.116 Step Time 43065000 86130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71739e+03 2.42547e+04 1.78616e+04 1.74446e+02 3.38031e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62531e+04 -2.25391e+03 -2.59563e+05 5.80030e+02 -1.44595e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53068e+04 -8.92886e+04 1.55098e+06 2.96034e+02 -1.44885e+02 Constr. rmsd 3.00478e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43065999 vol min/aver 0.350! load imb.: force 7.9% pme mesh/force 1.125 Step Time 43066000 86132.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52856e+03 2.46448e+04 1.78119e+04 1.78127e+02 3.34219e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62176e+04 -2.86564e+03 -2.58047e+05 6.59187e+02 -1.43530e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56393e+04 -8.78909e+04 1.55107e+06 2.97814e+02 -2.49786e+02 Constr. rmsd 3.12430e-06 DD step 43066999 vol min/aver 0.369 load imb.: force 8.8% pme mesh/force 1.130 Step Time 43067000 86134.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34903e+03 2.47932e+04 1.79890e+04 1.57117e+02 3.46309e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61030e+04 -2.08177e+03 -2.59268e+05 6.27786e+02 -1.43867e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50759e+04 -8.87915e+04 1.55107e+06 2.94798e+02 1.80047e+02 Constr. rmsd 2.98227e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43067999 vol min/aver 0.343! load imb.: force 8.8% pme mesh/force 1.137 Step Time 43068000 86136.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44599e+03 2.46545e+04 1.78252e+04 1.38136e+02 3.42093e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60824e+04 -2.12259e+03 -2.59941e+05 6.21589e+02 -1.44875e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52099e+04 -8.96649e+04 1.55096e+06 2.95515e+02 -3.31645e+02 Constr. rmsd 2.95593e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43068999 vol min/aver 0.326! load imb.: force 10.4% pme mesh/force 1.093 Step Time 43069000 86138.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70947e+03 2.45114e+04 1.77838e+04 1.56072e+02 3.36814e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61882e+04 -1.76875e+03 -2.60790e+05 5.85554e+02 -1.45256e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49202e+04 -9.03356e+04 1.55116e+06 2.93964e+02 -2.24079e+02 Constr. rmsd 2.86009e-06 DD step 43069999 vol min/aver 0.353 load imb.: force 9.1% pme mesh/force 1.094 Step Time 43070000 86140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68992e+03 2.40627e+04 1.78571e+04 1.92116e+02 3.40014e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61187e+04 -1.64176e+03 -2.60603e+05 6.12069e+02 -1.45312e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48803e+04 -9.04320e+04 1.55114e+06 2.93751e+02 1.28605e+02 Constr. rmsd 2.91738e-06 DD step 43070999 vol min/aver 0.352 load imb.: force 11.2% pme mesh/force 1.071 Step Time 43071000 86142.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45935e+03 2.41904e+04 1.78292e+04 1.72920e+02 3.47350e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60249e+04 -2.41116e+03 -2.59328e+05 6.12955e+02 -1.44976e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49738e+04 -9.00023e+04 1.55112e+06 2.94251e+02 5.46811e+01 Constr. rmsd 3.02213e-06 DD step 43071999 vol min/aver 0.356 load imb.: force 9.2% pme mesh/force 1.108 Step Time 43072000 86144.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43512e+03 2.45031e+04 1.78963e+04 2.16790e+02 3.47557e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57605e+04 -2.74179e+03 -2.57503e+05 6.10981e+02 -1.43347e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51606e+04 -8.81860e+04 1.55124e+06 2.95251e+02 -2.73490e+00 Constr. rmsd 3.08473e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43072999 vol min/aver 0.378! load imb.: force 10.2% pme mesh/force 1.088 Step Time 43073000 86146.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66116e+03 2.46932e+04 1.79162e+04 2.00538e+02 3.43329e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58063e+04 -2.29590e+03 -2.58824e+05 5.90680e+02 -1.43818e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55582e+04 -8.82602e+04 1.55115e+06 2.97379e+02 -1.71112e+02 Constr. rmsd 2.93480e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43073999 vol min/aver 0.370! load imb.: force 11.1% pme mesh/force 1.147 Step Time 43074000 86148.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32910e+03 2.46069e+04 1.80812e+04 1.65950e+02 3.37659e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60923e+04 -1.71392e+03 -2.59662e+05 6.07628e+02 -1.44117e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52037e+04 -8.89131e+04 1.55129e+06 2.95482e+02 2.00374e+02 Constr. rmsd 3.00353e-06 DD step 43074999 vol min/aver 0.373 load imb.: force 9.0% pme mesh/force 1.105 Step Time 43075000 86150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51361e+03 2.43970e+04 1.79652e+04 2.30421e+02 3.43349e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61999e+04 -2.14084e+03 -2.59129e+05 6.23513e+02 -1.43907e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59867e+04 -8.79200e+04 1.55120e+06 2.99673e+02 1.14675e+02 Constr. rmsd 3.06187e-06 DD step 43075999 vol min/aver 0.379 load imb.: force 10.8% pme mesh/force 1.110 Step Time 43076000 86152.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49535e+03 2.42886e+04 1.80209e+04 1.80979e+02 3.45308e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61399e+04 -1.58948e+03 -2.60151e+05 6.26341e+02 -1.44536e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56893e+04 -8.88464e+04 1.55132e+06 2.98081e+02 3.05068e+02 Constr. rmsd 3.06005e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43076999 vol min/aver 0.367! load imb.: force 9.4% pme mesh/force 1.103 Step Time 43077000 86154.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59756e+03 2.47085e+04 1.80129e+04 1.78659e+02 3.45521e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60463e+04 -2.12491e+03 -2.59214e+05 6.15786e+02 -1.43724e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60024e+04 -8.77217e+04 1.55137e+06 2.99757e+02 3.43204e+00 Constr. rmsd 3.01382e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43077999 vol min/aver 0.363! load imb.: force 7.6% pme mesh/force 1.114 Step Time 43078000 86156.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60933e+03 2.43518e+04 1.81069e+04 1.91475e+02 3.48944e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59558e+04 -2.47420e+03 -2.59042e+05 6.65260e+02 -1.44146e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59828e+04 -8.81634e+04 1.55157e+06 2.99652e+02 2.43206e+02 Constr. rmsd 3.05887e-06 DD step 43078999 vol min/aver 0.353 load imb.: force 8.9% pme mesh/force 1.132 Step Time 43079000 86158.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.75998e+03 2.47671e+04 1.78044e+04 1.84964e+02 3.41609e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59279e+04 -2.03533e+03 -2.58721e+05 5.97954e+02 -1.43298e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56095e+04 -8.76885e+04 1.55158e+06 2.97654e+02 1.52467e+02 Constr. rmsd 3.09287e-06 DD step 43079999 vol min/aver 0.365 load imb.: force 12.2% pme mesh/force 1.121 Step Time 43080000 86160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42424e+03 2.45272e+04 1.77871e+04 2.10612e+02 3.43641e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60070e+04 -2.44454e+03 -2.58853e+05 6.12607e+02 -1.44292e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53953e+04 -8.88971e+04 1.55150e+06 2.96507e+02 3.87458e+02 Constr. rmsd 3.02091e-06 DD step 43080999 vol min/aver 0.340 load imb.: force 9.6% pme mesh/force 1.086 Step Time 43081000 86162.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48383e+03 2.46262e+04 1.79027e+04 1.99914e+02 3.43341e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59516e+04 -2.30326e+03 -2.58791e+05 6.85571e+02 -1.43811e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52667e+04 -8.85446e+04 1.55149e+06 2.95819e+02 8.35165e+01 Constr. rmsd 3.07323e-06 DD step 43081999 vol min/aver 0.369 load imb.: force 20.3% pme mesh/force 1.067 Step Time 43082000 86164.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45758e+03 2.45750e+04 1.76927e+04 1.60560e+02 3.39381e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58818e+04 -3.06729e+03 -2.57718e+05 6.31852e+02 -1.43992e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49775e+04 -8.90150e+04 1.55159e+06 2.94271e+02 -3.14448e+02 Constr. rmsd 3.13740e-06 DD step 43082999 vol min/aver 0.363 load imb.: force 11.3% pme mesh/force 1.139 Step Time 43083000 86166.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47905e+03 2.39224e+04 1.79416e+04 1.99370e+02 3.46496e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60361e+04 -2.24057e+03 -2.59842e+05 6.17886e+02 -1.45421e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52105e+04 -9.02103e+04 1.55178e+06 2.95518e+02 -1.87318e+02 Constr. rmsd 2.93152e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43083999 vol min/aver 0.344! load imb.: force 13.8% pme mesh/force 1.103 Step Time 43084000 86168.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43271e+03 2.45359e+04 1.78694e+04 1.96715e+02 3.47464e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60752e+04 -1.89426e+03 -2.59339e+05 5.96763e+02 -1.44052e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50227e+04 -8.90293e+04 1.55177e+06 2.94513e+02 3.02235e+02 Constr. rmsd 2.88803e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43084999 vol min/aver 0.353! load imb.: force 11.3% pme mesh/force 1.106 Step Time 43085000 86170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55845e+03 2.43220e+04 1.78890e+04 1.90908e+02 3.50236e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60028e+04 -2.88526e+03 -2.57826e+05 6.05342e+02 -1.43641e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53713e+04 -8.82692e+04 1.55162e+06 2.96379e+02 -3.64446e+02 Constr. rmsd 3.16458e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43085999 vol min/aver 0.330! load imb.: force 8.5% pme mesh/force 1.114 Step Time 43086000 86172.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58624e+03 2.45501e+04 1.77899e+04 1.70759e+02 3.38327e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59392e+04 -2.26232e+03 -2.58703e+05 6.23961e+02 -1.43922e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52864e+04 -8.86360e+04 1.55174e+06 2.95924e+02 -2.99959e+02 Constr. rmsd 3.04010e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43086999 vol min/aver 0.349! load imb.: force 12.2% pme mesh/force 1.072 Step Time 43087000 86174.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57980e+03 2.47528e+04 1.78423e+04 1.89302e+02 3.38591e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60828e+04 -1.63783e+03 -2.59396e+05 6.24613e+02 -1.43576e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58194e+04 -8.77566e+04 1.55172e+06 2.98778e+02 6.57998e+01 Constr. rmsd 3.07497e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43087999 vol min/aver 0.366! load imb.: force 9.5% pme mesh/force 1.114 Step Time 43088000 86176.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53297e+03 2.44717e+04 1.79337e+04 1.97108e+02 3.38378e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60180e+04 -1.68688e+03 -2.59805e+05 6.54598e+02 -1.44300e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51839e+04 -8.91158e+04 1.55180e+06 2.95376e+02 1.59227e+02 Constr. rmsd 2.80306e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43088999 vol min/aver 0.352! load imb.: force 15.8% pme mesh/force 1.047 Step Time 43089000 86178.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57969e+03 2.46371e+04 1.79059e+04 2.24179e+02 3.50001e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62840e+04 -1.84728e+03 -2.59353e+05 6.26721e+02 -1.43442e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47909e+04 -8.86512e+04 1.55171e+06 2.93273e+02 -3.43127e+02 Constr. rmsd 3.03628e-06 DD step 43089999 vol min/aver 0.341 load imb.: force 7.4% pme mesh/force 1.105 Step Time 43090000 86180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46147e+03 2.45527e+04 1.79318e+04 1.75820e+02 3.33491e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59835e+04 -1.43811e+03 -2.59083e+05 5.99735e+02 -1.43481e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59666e+04 -8.75142e+04 1.55155e+06 2.99565e+02 7.34099e+01 Constr. rmsd 2.98069e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43090999 vol min/aver 0.344! load imb.: force 10.9% pme mesh/force 1.116 Step Time 43091000 86182.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42832e+03 2.47434e+04 1.79603e+04 1.91958e+02 3.49766e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60449e+04 -2.23060e+03 -2.59005e+05 6.38454e+02 -1.43731e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58685e+04 -8.78621e+04 1.55171e+06 2.99040e+02 2.26593e+02 Constr. rmsd 3.06929e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43091999 vol min/aver 0.366! load imb.: force 9.4% pme mesh/force 1.088 Step Time 43092000 86184.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53247e+03 2.45399e+04 1.78590e+04 2.43222e+02 3.45865e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59636e+04 -1.88477e+03 -2.59483e+05 6.22234e+02 -1.44148e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53729e+04 -8.87756e+04 1.55177e+06 2.96387e+02 -4.24591e+01 Constr. rmsd 2.98320e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43092999 vol min/aver 0.348! load imb.: force 10.3% pme mesh/force 1.081 Step Time 43093000 86186.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28401e+03 2.47219e+04 1.78363e+04 1.35281e+02 3.33592e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58793e+04 -2.45207e+03 -2.58213e+05 6.23667e+02 -1.43849e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55705e+04 -8.82784e+04 1.55186e+06 2.97445e+02 -2.11966e+02 Constr. rmsd 3.08879e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43093999 vol min/aver 0.365! load imb.: force 9.7% pme mesh/force 1.090 Step Time 43094000 86188.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55584e+03 2.39895e+04 1.77925e+04 2.02704e+02 3.51737e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62438e+04 -1.73381e+03 -2.59667e+05 6.60330e+02 -1.44438e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53524e+04 -8.90860e+04 1.55184e+06 2.96278e+02 2.33751e+02 Constr. rmsd 3.00192e-06 DD step 43094999 vol min/aver 0.364 load imb.: force 9.1% pme mesh/force 1.092 Step Time 43095000 86190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52801e+03 2.42715e+04 1.77206e+04 1.70984e+02 3.37653e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60841e+04 -2.61209e+03 -2.58959e+05 6.09256e+02 -1.44810e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57890e+04 -8.90206e+04 1.55182e+06 2.98615e+02 -3.59049e+02 Constr. rmsd 3.02238e-06 DD step 43095999 vol min/aver 0.343 load imb.: force 8.4% pme mesh/force 1.083 Step Time 43096000 86192.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67006e+03 2.44540e+04 1.76665e+04 2.03261e+02 3.39838e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59089e+04 -1.81369e+03 -2.59189e+05 6.08865e+02 -1.44093e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56306e+04 -8.84623e+04 1.55187e+06 2.97767e+02 -2.94278e+02 Constr. rmsd 3.13026e-06 DD step 43096999 vol min/aver 0.346 load imb.: force 9.1% pme mesh/force 1.059 Step Time 43097000 86194.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41054e+03 2.47194e+04 1.76670e+04 2.13339e+02 3.37801e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58533e+04 -1.41758e+03 -2.60053e+05 6.00504e+02 -1.44628e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54087e+04 -8.92194e+04 1.55194e+06 2.96579e+02 2.19458e+01 Constr. rmsd 3.07456e-06 DD step 43097999 vol min/aver 0.350 load imb.: force 13.6% pme mesh/force 1.086 Step Time 43098000 86196.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57569e+03 2.44057e+04 1.77257e+04 1.55638e+02 3.42522e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63168e+04 -1.75891e+03 -2.59614e+05 6.09717e+02 -1.44158e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53256e+04 -8.88326e+04 1.55210e+06 2.96135e+02 2.45369e+02 Constr. rmsd 2.89788e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43098999 vol min/aver 0.345! load imb.: force 11.0% pme mesh/force 1.080 Step Time 43099000 86198.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43296e+03 2.41764e+04 1.77815e+04 1.76571e+02 3.52424e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62956e+04 -2.67141e+03 -2.58657e+05 6.10825e+02 -1.44330e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53708e+04 -8.89597e+04 1.55217e+06 2.96376e+02 1.02698e+02 Constr. rmsd 3.14679e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43099999 vol min/aver 0.342! load imb.: force 9.3% pme mesh/force 1.089 Step Time 43100000 86200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46068e+03 2.43652e+04 1.78936e+04 1.85093e+02 3.40649e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58586e+04 -2.16308e+03 -2.59340e+05 6.30657e+02 -1.44703e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46053e+04 -9.00974e+04 1.55213e+06 2.92279e+02 -3.57141e+01 Constr. rmsd 2.86896e-06 DD step 43100999 vol min/aver 0.345 load imb.: force 9.2% pme mesh/force 1.071 Step Time 43101000 86202.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50568e+03 2.43653e+04 1.76088e+04 1.77762e+02 3.29705e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60020e+04 -2.30432e+03 -2.59426e+05 6.06817e+02 -1.45167e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48972e+04 -9.02701e+04 1.55216e+06 2.93841e+02 -2.88939e+02 Constr. rmsd 3.06219e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43101999 vol min/aver 0.352! load imb.: force 10.9% pme mesh/force 1.070 Step Time 43102000 86204.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52457e+03 2.42965e+04 1.78608e+04 1.88420e+02 3.44750e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59355e+04 -2.41102e+03 -2.58659e+05 6.21000e+02 -1.44196e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47115e+04 -8.94841e+04 1.55224e+06 2.92848e+02 -2.69181e+01 Constr. rmsd 3.00310e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43102999 vol min/aver 0.351! load imb.: force 8.6% pme mesh/force 1.091 Step Time 43103000 86206.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38454e+03 2.48176e+04 1.78429e+04 1.70603e+02 3.54054e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61109e+04 -1.65311e+03 -2.59914e+05 6.77859e+02 -1.44022e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54808e+04 -8.85415e+04 1.55243e+06 2.96965e+02 6.72236e+02 Constr. rmsd 3.08476e-06 DD step 43103999 vol min/aver 0.362 load imb.: force 10.2% pme mesh/force 1.067 Step Time 43104000 86208.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41710e+03 2.42690e+04 1.78784e+04 1.86614e+02 3.52469e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62079e+04 -2.64300e+03 -2.58479e+05 6.62942e+02 -1.43975e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62057e+04 -8.77696e+04 1.55234e+06 3.00845e+02 -2.90265e+01 Constr. rmsd 3.01663e-06 DD step 43104999 vol min/aver 0.354 load imb.: force 11.6% pme mesh/force 1.054 Step Time 43105000 86210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39559e+03 2.41361e+04 1.77893e+04 1.73244e+02 3.42551e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61121e+04 -2.03361e+03 -2.59317e+05 6.21003e+02 -1.44698e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56736e+04 -8.90244e+04 1.55250e+06 2.97997e+02 3.33752e+01 Constr. rmsd 2.99584e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43105999 vol min/aver 0.379! load imb.: force 11.8% pme mesh/force 1.051 Step Time 43106000 86212.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35268e+03 2.45110e+04 1.78679e+04 1.76884e+02 3.31390e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59422e+04 -2.57658e+03 -2.58970e+05 6.22353e+02 -1.44760e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45943e+04 -9.01653e+04 1.55237e+06 2.92220e+02 -2.84998e+02 Constr. rmsd 2.98805e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43106999 vol min/aver 0.379! load imb.: force 10.8% pme mesh/force 1.062 Step Time 43107000 86214.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58742e+03 2.43211e+04 1.75983e+04 1.68367e+02 3.35261e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61710e+04 -1.30163e+03 -2.60470e+05 6.18605e+02 -1.44954e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46767e+04 -9.02773e+04 1.55254e+06 2.92661e+02 6.13235e+02 Constr. rmsd 2.98366e-06 DD step 43107999 vol min/aver 0.366 load imb.: force 9.5% pme mesh/force 1.066 Step Time 43108000 86216.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54259e+03 2.47477e+04 1.79453e+04 1.75396e+02 3.47374e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59176e+04 -1.71183e+03 -2.60081e+05 6.25083e+02 -1.44365e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47365e+04 -8.96286e+04 1.55256e+06 2.92981e+02 5.60414e+02 Constr. rmsd 2.85332e-06 DD step 43108999 vol min/aver 0.352 load imb.: force 10.1% pme mesh/force 1.066 Step Time 43109000 86218.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43885e+03 2.47860e+04 1.77969e+04 1.97161e+02 3.44992e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58632e+04 -1.99512e+03 -2.59344e+05 6.10815e+02 -1.44197e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56766e+04 -8.85201e+04 1.55256e+06 2.98013e+02 5.13510e+02 Constr. rmsd 2.92445e-06 DD step 43109999 vol min/aver 0.360 load imb.: force 9.2% pme mesh/force 1.077 Step Time 43110000 86220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52064e+03 2.41710e+04 1.78782e+04 2.03453e+02 3.46107e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58036e+04 -1.96249e+03 -2.59096e+05 6.25272e+02 -1.44396e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52993e+04 -8.90964e+04 1.55227e+06 2.95993e+02 -2.72339e+02 Constr. rmsd 2.95066e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43110999 vol min/aver 0.355! load imb.: force 10.7% pme mesh/force 1.042 Step Time 43111000 86222.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37358e+03 2.44940e+04 1.78916e+04 2.17110e+02 3.39743e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58247e+04 -2.19454e+03 -2.58768e+05 6.19372e+02 -1.44145e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53377e+04 -8.88073e+04 1.55249e+06 2.96199e+02 -2.43207e+02 Constr. rmsd 3.06565e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43111999 vol min/aver 0.361! load imb.: force 11.0% pme mesh/force 1.054 Step Time 43112000 86224.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54127e+03 2.45425e+04 1.76924e+04 2.11168e+02 3.41406e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60238e+04 -2.08398e+03 -2.58562e+05 6.10618e+02 -1.43611e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52836e+04 -8.83270e+04 1.55262e+06 2.95910e+02 3.14649e+02 Constr. rmsd 2.94208e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43112999 vol min/aver 0.353! load imb.: force 10.9% pme mesh/force 1.083 Step Time 43113000 86226.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52019e+03 2.41255e+04 1.78311e+04 1.63007e+02 3.50037e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60210e+04 -2.88792e+03 -2.58709e+05 6.29759e+02 -1.44806e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57280e+04 -8.90783e+04 1.55264e+06 2.98288e+02 -3.05013e+02 Constr. rmsd 3.04483e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43113999 vol min/aver 0.361! load imb.: force 12.7% pme mesh/force 1.058 Step Time 43114000 86228.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41725e+03 2.42979e+04 1.79168e+04 1.80235e+02 3.38117e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59830e+04 -2.58724e+03 -2.58454e+05 6.10772e+02 -1.44254e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55234e+04 -8.87304e+04 1.55257e+06 2.97193e+02 -9.69039e+01 Constr. rmsd 3.06286e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43114999 vol min/aver 0.358! load imb.: force 11.3% pme mesh/force 1.048 Step Time 43115000 86230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55086e+03 2.44648e+04 1.78050e+04 1.67919e+02 3.34831e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58704e+04 -2.53071e+03 -2.58855e+05 6.16806e+02 -1.44562e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47738e+04 -8.97879e+04 1.55255e+06 2.93181e+02 -4.49667e+02 Constr. rmsd 3.04136e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43115999 vol min/aver 0.328! load imb.: force 11.7% pme mesh/force 1.103 Step Time 43116000 86232.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38650e+03 2.42888e+04 1.77597e+04 1.67708e+02 3.47208e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59896e+04 -2.06089e+03 -2.59439e+05 6.57616e+02 -1.44778e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46459e+04 -9.01322e+04 1.55259e+06 2.92496e+02 2.77638e+02 Constr. rmsd 2.90158e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43116999 vol min/aver 0.320! load imb.: force 12.8% pme mesh/force 1.038 Step Time 43117000 86234.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57180e+03 2.45312e+04 1.79226e+04 2.14842e+02 3.41862e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58981e+04 -1.58281e+03 -2.59984e+05 6.46057e+02 -1.44363e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51978e+04 -8.91654e+04 1.55272e+06 2.95450e+02 6.02481e+02 Constr. rmsd 3.02538e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43117999 vol min/aver 0.304! load imb.: force 9.3% pme mesh/force 1.082 Step Time 43118000 86236.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48624e+03 2.41553e+04 1.77990e+04 2.07097e+02 3.46583e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60554e+04 -2.28540e+03 -2.59313e+05 6.43016e+02 -1.44786e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57939e+04 -8.89925e+04 1.55257e+06 2.98641e+02 1.00578e+02 Constr. rmsd 3.04912e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43118999 vol min/aver 0.301! load imb.: force 10.6% pme mesh/force 1.100 Step Time 43119000 86238.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42913e+03 2.46032e+04 1.79884e+04 1.57762e+02 3.37443e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59691e+04 -1.79565e+03 -2.59538e+05 6.28702e+02 -1.44183e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53892e+04 -8.87941e+04 1.55272e+06 2.96475e+02 -1.51624e+02 Constr. rmsd 3.01665e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43119999 vol min/aver 0.293! load imb.: force 11.1% pme mesh/force 1.077 Step Time 43120000 86240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59533e+03 2.42748e+04 1.80378e+04 1.93605e+02 3.42138e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59262e+04 -2.28861e+03 -2.58937e+05 6.08548e+02 -1.44168e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58146e+04 -8.83534e+04 1.55278e+06 2.98752e+02 -3.32671e+01 Constr. rmsd 2.94081e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43120999 vol min/aver 0.309! load imb.: force 9.3% pme mesh/force 1.108 Step Time 43121000 86242.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47629e+03 2.43349e+04 1.79014e+04 1.82555e+02 3.43227e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60575e+04 -2.46877e+03 -2.58347e+05 6.19501e+02 -1.43812e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51004e+04 -8.87113e+04 1.55283e+06 2.94929e+02 1.41965e+02 Constr. rmsd 3.07801e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43121999 vol min/aver 0.318! load imb.: force 9.9% pme mesh/force 1.057 Step Time 43122000 86244.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49665e+03 2.38274e+04 1.78345e+04 2.04207e+02 3.48465e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63037e+04 -1.26296e+03 -2.60244e+05 6.18824e+02 -1.44737e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49328e+04 -8.98045e+04 1.55290e+06 2.94032e+02 4.53820e+02 Constr. rmsd 2.88620e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43122999 vol min/aver 0.326! load imb.: force 13.5% pme mesh/force 1.074 Step Time 43123000 86246.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45372e+03 2.43963e+04 1.78157e+04 1.68352e+02 3.49213e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59780e+04 -1.98465e+03 -2.59659e+05 6.20850e+02 -1.44719e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58934e+04 -8.88254e+04 1.55323e+06 2.99174e+02 1.83930e+02 Constr. rmsd 2.94336e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43123999 vol min/aver 0.326! load imb.: force 9.9% pme mesh/force 1.067 Step Time 43124000 86248.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34029e+03 2.46581e+04 1.79819e+04 1.54402e+02 3.44301e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57903e+04 -2.12019e+03 -2.59569e+05 6.33253e+02 -1.44688e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49942e+04 -8.96934e+04 1.55319e+06 2.94361e+02 1.16741e+02 Constr. rmsd 2.97845e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43124999 vol min/aver 0.329! load imb.: force 7.3% pme mesh/force 1.085 Step Time 43125000 86250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23320e+03 2.45124e+04 1.79755e+04 1.78445e+02 3.58046e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61966e+04 -1.98542e+03 -2.59784e+05 6.31372e+02 -1.44461e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52316e+04 -8.92296e+04 1.55327e+06 2.95631e+02 1.48692e+02 Constr. rmsd 2.94404e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43125999 vol min/aver 0.332! load imb.: force 13.0% pme mesh/force 1.090 Step Time 43126000 86252.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55926e+03 2.41189e+04 1.78470e+04 1.57235e+02 3.46418e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60621e+04 -2.76452e+03 -2.59006e+05 6.56354e+02 -1.44905e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54068e+04 -8.94983e+04 1.55329e+06 2.96569e+02 1.94597e+02 Constr. rmsd 3.04203e-06 DD step 43126999 vol min/aver 0.329 load imb.: force 8.2% pme mesh/force 1.083 Step Time 43127000 86254.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56570e+03 2.43191e+04 1.81685e+04 2.02389e+02 3.54741e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60191e+04 -2.41046e+03 -2.59219e+05 6.50557e+02 -1.44156e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50126e+04 -8.91438e+04 1.55319e+06 2.94459e+02 4.64272e+01 Constr. rmsd 3.07290e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43127999 vol min/aver 0.344! load imb.: force 10.9% pme mesh/force 1.101 Step Time 43128000 86256.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53108e+03 2.45696e+04 1.79639e+04 1.49446e+02 3.41986e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57586e+04 -1.77294e+03 -2.58630e+05 6.25563e+02 -1.43385e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53851e+04 -8.79999e+04 1.55326e+06 2.96453e+02 1.05412e+01 Constr. rmsd 3.07832e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43128999 vol min/aver 0.327! load imb.: force 12.5% pme mesh/force 1.062 Step Time 43129000 86258.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58347e+03 2.45893e+04 1.78858e+04 1.62197e+02 3.42992e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59811e+04 -2.35285e+03 -2.59166e+05 6.56327e+02 -1.44231e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.65055e+04 -8.77256e+04 1.55329e+06 3.02450e+02 6.58723e+00 Constr. rmsd 2.96973e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43129999 vol min/aver 0.344! load imb.: force 8.9% pme mesh/force 1.049 Step Time 43130000 86260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41252e+03 2.47453e+04 1.77365e+04 1.74222e+02 3.33819e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58587e+04 -2.46519e+03 -2.58556e+05 6.20394e+02 -1.44135e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56941e+04 -8.84411e+04 1.55326e+06 2.98107e+02 -9.03315e+01 Constr. rmsd 2.93549e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43130999 vol min/aver 0.340! load imb.: force 11.2% pme mesh/force 1.063 Step Time 43131000 86262.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55699e+03 2.45208e+04 1.78274e+04 1.63670e+02 3.42635e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58912e+04 -2.20014e+03 -2.58827e+05 6.47542e+02 -1.43994e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54051e+04 -8.85885e+04 1.55322e+06 2.96560e+02 6.67192e+02 Constr. rmsd 3.00744e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43131999 vol min/aver 0.321! load imb.: force 11.2% pme mesh/force 1.085 Step Time 43132000 86264.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49884e+03 2.43034e+04 1.79344e+04 2.03492e+02 3.41634e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58462e+04 -2.32705e+03 -2.58666e+05 6.16513e+02 -1.44174e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48781e+04 -8.92958e+04 1.55314e+06 2.93739e+02 -2.79236e-02 Constr. rmsd 2.94986e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43132999 vol min/aver 0.338! load imb.: force 8.3% pme mesh/force 1.049 Step Time 43133000 86266.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62935e+03 2.47549e+04 1.80357e+04 1.92279e+02 3.39198e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58384e+04 -2.21800e+03 -2.58267e+05 6.52417e+02 -1.42990e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53230e+04 -8.76668e+04 1.55320e+06 2.96120e+02 -3.39674e+02 Constr. rmsd 3.06372e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43133999 vol min/aver 0.375! load imb.: force 11.5% pme mesh/force 1.084 Step Time 43134000 86268.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.81086e+03 2.43528e+04 1.78804e+04 1.95109e+02 3.48735e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60388e+04 -2.21123e+03 -2.58241e+05 6.58147e+02 -1.43028e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49085e+04 -8.81200e+04 1.55310e+06 2.93902e+02 -6.14293e+01 Constr. rmsd 3.04326e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43134999 vol min/aver 0.354! load imb.: force 13.1% pme mesh/force 1.078 Step Time 43135000 86270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55105e+03 2.40790e+04 1.80923e+04 2.05923e+02 3.47218e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57979e+04 -1.89608e+03 -2.58860e+05 6.32756e+02 -1.43925e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55030e+04 -8.84220e+04 1.55335e+06 2.97084e+02 7.80297e+01 Constr. rmsd 3.13288e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43135999 vol min/aver 0.425! load imb.: force 19.7% pme mesh/force 1.043 Step Time 43136000 86272.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21941e+03 2.44066e+04 1.79063e+04 1.90469e+02 3.45622e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57384e+04 -1.98311e+03 -2.58681e+05 7.00340e+02 -1.44047e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51378e+04 -8.89088e+04 1.55328e+06 2.95129e+02 2.24116e+02 Constr. rmsd 2.91874e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43136999 vol min/aver 0.349! load imb.: force 10.6% pme mesh/force 1.087 Step Time 43137000 86274.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61972e+03 2.41302e+04 1.78750e+04 1.64593e+02 3.56153e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59715e+04 -2.25081e+03 -2.58441e+05 6.24730e+02 -1.43744e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51308e+04 -8.86135e+04 1.55336e+06 2.95092e+02 3.12159e+02 Constr. rmsd 3.08868e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43137999 vol min/aver 0.358! load imb.: force 8.8% pme mesh/force 1.085 Step Time 43138000 86276.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49833e+03 2.40961e+04 1.79953e+04 1.90570e+02 3.40688e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57527e+04 -1.98598e+03 -2.59464e+05 6.18828e+02 -1.44891e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45934e+04 -9.02979e+04 1.55351e+06 2.92215e+02 -1.04298e+02 Constr. rmsd 3.05311e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43138999 vol min/aver 0.346! load imb.: force 9.1% pme mesh/force 1.055 Step Time 43139000 86278.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.83280e+03 2.46749e+04 1.79765e+04 2.12026e+02 3.31585e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58032e+04 -2.70085e+03 -2.57968e+05 6.51337e+02 -1.43202e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55851e+04 -8.76167e+04 1.55360e+06 2.97523e+02 -8.86983e+02 Constr. rmsd 3.13185e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43139999 vol min/aver 0.361! load imb.: force 10.9% pme mesh/force 1.084 Step Time 43140000 86280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57516e+03 2.44406e+04 1.81774e+04 2.10050e+02 3.55434e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61501e+04 -1.84867e+03 -2.58999e+05 6.24579e+02 -1.43115e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58085e+04 -8.73069e+04 1.55363e+06 2.98719e+02 6.95996e+02 Constr. rmsd 2.95947e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43140999 vol min/aver 0.346! load imb.: force 9.1% pme mesh/force 1.073 Step Time 43141000 86282.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43340e+03 2.46594e+04 1.79155e+04 1.97948e+02 3.48528e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61312e+04 -1.84796e+03 -2.59516e+05 6.76038e+02 -1.43866e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51095e+04 -8.87561e+04 1.55370e+06 2.94978e+02 7.17267e+02 Constr. rmsd 2.91792e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43141999 vol min/aver 0.358! load imb.: force 11.0% pme mesh/force 1.079 Step Time 43142000 86284.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54770e+03 2.43142e+04 1.79239e+04 1.79999e+02 3.42531e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61226e+04 -2.32149e+03 -2.59525e+05 6.24380e+02 -1.44708e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55737e+04 -8.91348e+04 1.55378e+06 2.97462e+02 -3.73799e+02 Constr. rmsd 2.92861e-06 DD step 43142999 vol min/aver 0.355 load imb.: force 11.0% pme mesh/force 1.101 Step Time 43143000 86286.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55934e+03 2.43908e+04 1.78642e+04 1.92882e+02 3.45713e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60474e+04 -2.18635e+03 -2.58495e+05 6.47637e+02 -1.43522e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56480e+04 -8.78739e+04 1.55372e+06 2.97860e+02 1.62185e+02 Constr. rmsd 3.09544e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43143999 vol min/aver 0.332! load imb.: force 9.7% pme mesh/force 1.106 Step Time 43144000 86288.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49301e+03 2.42750e+04 1.80477e+04 2.04639e+02 3.47944e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58887e+04 -2.10616e+03 -2.58429e+05 6.00568e+02 -1.43546e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58971e+04 -8.76487e+04 1.55368e+06 2.99193e+02 -2.06262e+02 Constr. rmsd 3.03440e-06 DD step 43144999 vol min/aver 0.343 load imb.: force 8.9% pme mesh/force 1.072 Step Time 43145000 86290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52228e+03 2.40170e+04 1.78816e+04 1.72375e+02 3.51022e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61600e+04 -2.25122e+03 -2.58669e+05 6.12668e+02 -1.44044e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49920e+04 -8.90516e+04 1.55382e+06 2.94349e+02 -6.66878e+01 Constr. rmsd 3.12424e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43145999 vol min/aver 0.346! load imb.: force 13.2% pme mesh/force 1.073 Step Time 43146000 86292.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52125e+03 2.41143e+04 1.81550e+04 1.63469e+02 3.43833e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57302e+04 -2.52083e+03 -2.59195e+05 6.11013e+02 -1.44982e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42522e+04 -9.07299e+04 1.55403e+06 2.90389e+02 6.27992e+00 Constr. rmsd 2.88260e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43146999 vol min/aver 0.319! load imb.: force 10.1% pme mesh/force 1.068 Step Time 43147000 86294.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64427e+03 2.41411e+04 1.78524e+04 1.61942e+02 3.46856e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61809e+04 -2.35711e+03 -2.60138e+05 6.32970e+02 -1.45413e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48018e+04 -9.06112e+04 1.55414e+06 2.93331e+02 3.55023e+00 Constr. rmsd 2.88267e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43147999 vol min/aver 0.323! load imb.: force 12.2% pme mesh/force 1.073 Step Time 43148000 86296.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44084e+03 2.41525e+04 1.79268e+04 2.03358e+02 3.49121e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63086e+04 -2.30881e+03 -2.60037e+05 6.60407e+02 -1.45162e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52491e+04 -8.99131e+04 1.55399e+06 2.95725e+02 5.16705e+02 Constr. rmsd 2.96154e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43148999 vol min/aver 0.317! load imb.: force 11.0% pme mesh/force 1.073 Step Time 43149000 86298.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53498e+03 2.44325e+04 1.79442e+04 2.07385e+02 3.38264e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59696e+04 -2.22617e+03 -2.59518e+05 6.03731e+02 -1.44669e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49856e+04 -8.96838e+04 1.55403e+06 2.94315e+02 7.77432e+01 Constr. rmsd 3.10111e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43149999 vol min/aver 0.342! load imb.: force 11.2% pme mesh/force 1.081 Step Time 43150000 86300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40943e+03 2.42925e+04 1.80296e+04 2.18210e+02 3.49766e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59899e+04 -2.14235e+03 -2.59493e+05 6.97634e+02 -1.44500e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49014e+04 -8.95991e+04 1.55414e+06 2.93864e+02 2.41403e+02 Constr. rmsd 3.01815e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43150999 vol min/aver 0.333! load imb.: force 9.8% pme mesh/force 1.044 Step Time 43151000 86302.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54726e+03 2.43328e+04 1.81021e+04 1.86896e+02 3.47543e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59084e+04 -2.47621e+03 -2.59373e+05 6.67362e+02 -1.44629e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56045e+04 -8.90243e+04 1.55409e+06 2.97627e+02 8.27980e+01 Constr. rmsd 3.00489e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43151999 vol min/aver 0.333! load imb.: force 10.1% pme mesh/force 1.063 Step Time 43152000 86304.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55436e+03 2.43276e+04 1.79976e+04 1.53097e+02 3.41057e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57496e+04 -1.93496e+03 -2.59416e+05 6.45770e+02 -1.44513e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47060e+04 -8.98067e+04 1.55395e+06 2.92818e+02 -4.69235e+02 Constr. rmsd 3.08554e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43152999 vol min/aver 0.352! load imb.: force 10.4% pme mesh/force 1.045 Step Time 43153000 86306.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55791e+03 2.43146e+04 1.80507e+04 1.76480e+02 3.44216e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60014e+04 -3.09930e+03 -2.57921e+05 6.08567e+02 -1.43868e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48533e+04 -8.90146e+04 1.55402e+06 2.93607e+02 -7.27443e+02 Constr. rmsd 2.91943e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43153999 vol min/aver 0.362! load imb.: force 10.4% pme mesh/force 1.059 Step Time 43154000 86308.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56201e+03 2.44404e+04 1.80750e+04 1.92525e+02 3.38404e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59128e+04 -2.93577e+03 -2.58000e+05 5.91702e+02 -1.43777e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46338e+04 -8.91432e+04 1.55413e+06 2.92431e+02 -2.89722e+02 Constr. rmsd 3.01820e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43154999 vol min/aver 0.344! load imb.: force 12.7% pme mesh/force 1.044 Step Time 43155000 86310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52355e+03 2.39701e+04 1.79995e+04 1.86629e+02 3.48919e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58123e+04 -2.66618e+03 -2.58509e+05 6.23779e+02 -1.44570e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51054e+04 -8.94645e+04 1.55411e+06 2.94956e+02 -1.39193e+02 Constr. rmsd 2.97754e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43155999 vol min/aver 0.344! load imb.: force 11.8% pme mesh/force 1.060 Step Time 43156000 86312.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51413e+03 2.42310e+04 1.81362e+04 1.91697e+02 3.52999e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60546e+04 -2.08855e+03 -2.59014e+05 6.31753e+02 -1.43813e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50658e+04 -8.87471e+04 1.55415e+06 2.94744e+02 -1.44071e+02 Constr. rmsd 3.23665e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43156999 vol min/aver 0.352! load imb.: force 11.7% pme mesh/force 1.040 Step Time 43157000 86314.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37407e+03 2.50003e+04 1.81029e+04 1.77909e+02 3.58742e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56993e+04 -2.09675e+03 -2.58751e+05 6.40625e+02 -1.43265e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61964e+04 -8.70687e+04 1.55422e+06 3.00796e+02 3.23686e+02 Constr. rmsd 2.96365e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43157999 vol min/aver 0.338! load imb.: force 10.9% pme mesh/force 1.070 Step Time 43158000 86316.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68743e+03 2.41297e+04 1.79938e+04 2.02751e+02 3.36526e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58183e+04 -2.66886e+03 -2.58430e+05 6.32666e+02 -1.44269e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56860e+04 -8.85830e+04 1.55432e+06 2.98064e+02 -1.30925e+02 Constr. rmsd 2.97661e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43158999 vol min/aver 0.356! load imb.: force 11.7% pme mesh/force 1.054 Step Time 43159000 86318.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47467e+03 2.45710e+04 1.80862e+04 1.66342e+02 3.32809e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58519e+04 -2.20451e+03 -2.59156e+05 6.27629e+02 -1.44255e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53478e+04 -8.89068e+04 1.55432e+06 2.96253e+02 -7.22034e+01 Constr. rmsd 3.07066e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43159999 vol min/aver 0.353! load imb.: force 9.5% pme mesh/force 1.118 Step Time 43160000 86320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44455e+03 2.43102e+04 1.80598e+04 1.99130e+02 3.47996e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60634e+04 -1.94180e+03 -2.59033e+05 6.29691e+02 -1.43788e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60226e+04 -8.77654e+04 1.55431e+06 2.99865e+02 5.42913e+02 Constr. rmsd 3.01659e-06 DD step 43160999 vol min/aver 0.365 load imb.: force 8.9% pme mesh/force 1.102 Step Time 43161000 86322.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44902e+03 2.44434e+04 1.82381e+04 1.93772e+02 3.52119e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60976e+04 -2.31121e+03 -2.59297e+05 6.14734e+02 -1.44050e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49528e+04 -8.90973e+04 1.55432e+06 2.94139e+02 3.23484e+01 Constr. rmsd 2.98307e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43161999 vol min/aver 0.364! load imb.: force 8.7% pme mesh/force 1.080 Step Time 43162000 86324.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60438e+03 2.38173e+04 1.82060e+04 1.83994e+02 3.46785e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59703e+04 -2.14931e+03 -2.59122e+05 6.37854e+02 -1.44384e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50484e+04 -8.93352e+04 1.55433e+06 2.94651e+02 -2.17138e+02 Constr. rmsd 3.03241e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43162999 vol min/aver 0.352! load imb.: force 10.1% pme mesh/force 1.055 Step Time 43163000 86326.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66892e+03 2.44240e+04 1.82617e+04 1.93287e+02 3.49712e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58594e+04 -1.99810e+03 -2.58821e+05 6.12914e+02 -1.43302e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53610e+04 -8.79412e+04 1.55429e+06 2.96324e+02 -3.19056e+02 Constr. rmsd 2.96273e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43163999 vol min/aver 0.350! load imb.: force 8.7% pme mesh/force 1.136 Step Time 43164000 86328.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42892e+03 2.45980e+04 1.81425e+04 2.06526e+02 3.54819e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58736e+04 -2.24455e+03 -2.58329e+05 6.04616e+02 -1.43172e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45189e+04 -8.86527e+04 1.55438e+06 2.91816e+02 3.35753e+01 Constr. rmsd 2.93249e-06 DD step 43164999 vol min/aver 0.332 load imb.: force 13.0% pme mesh/force 1.113 Step Time 43165000 86330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39615e+03 2.42257e+04 1.79842e+04 1.91962e+02 3.54452e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61064e+04 -1.92998e+03 -2.59002e+05 6.56766e+02 -1.43826e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57092e+04 -8.81172e+04 1.55445e+06 2.98188e+02 5.25740e+02 Constr. rmsd 3.05099e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43165999 vol min/aver 0.339! load imb.: force 11.9% pme mesh/force 1.112 Step Time 43166000 86332.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53353e+03 2.50396e+04 1.80463e+04 2.00667e+02 3.40900e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58272e+04 -2.45592e+03 -2.58226e+05 6.60798e+02 -1.42965e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49628e+04 -8.80024e+04 1.55451e+06 2.94193e+02 -2.56670e+02 Constr. rmsd 2.97375e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43166999 vol min/aver 0.335! load imb.: force 11.5% pme mesh/force 1.105 Step Time 43167000 86334.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56017e+03 2.44770e+04 1.77735e+04 2.01968e+02 3.37686e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58126e+04 -2.30822e+03 -2.58868e+05 6.36877e+02 -1.44337e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61031e+04 -8.82341e+04 1.55456e+06 3.00296e+02 -4.44807e+02 Constr. rmsd 3.24283e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43167999 vol min/aver 0.343! load imb.: force 9.9% pme mesh/force 1.072 Step Time 43168000 86336.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58337e+03 2.43338e+04 1.79455e+04 2.00997e+02 3.43818e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59352e+04 -2.01751e+03 -2.59341e+05 6.56211e+02 -1.44265e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52562e+04 -8.90087e+04 1.55465e+06 2.95763e+02 -3.29576e+02 Constr. rmsd 2.98929e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43168999 vol min/aver 0.346! load imb.: force 12.6% pme mesh/force 1.120 Step Time 43169000 86338.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45745e+03 2.42021e+04 1.79936e+04 2.12435e+02 3.50757e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60157e+04 -2.52147e+03 -2.59454e+05 6.17757e+02 -1.44969e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47291e+04 -9.02395e+04 1.55474e+06 2.92942e+02 -1.10171e+02 Constr. rmsd 2.96532e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43169999 vol min/aver 0.341! load imb.: force 9.0% pme mesh/force 1.086 Step Time 43170000 86340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37525e+03 2.44479e+04 1.81047e+04 2.11970e+02 3.46425e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58886e+04 -2.54545e+03 -2.58488e+05 6.28794e+02 -1.43912e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58852e+04 -8.80270e+04 1.55484e+06 2.99130e+02 6.22731e+00 Constr. rmsd 3.12317e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43170999 vol min/aver 0.322! load imb.: force 10.3% pme mesh/force 1.104 Step Time 43171000 86342.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53323e+03 2.42461e+04 1.80985e+04 2.00952e+02 3.38402e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58665e+04 -2.10764e+03 -2.59256e+05 6.56763e+02 -1.44377e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49307e+04 -8.94467e+04 1.55477e+06 2.94021e+02 -2.93330e+01 Constr. rmsd 3.05824e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43171999 vol min/aver 0.351! load imb.: force 11.9% pme mesh/force 1.085 Step Time 43172000 86344.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55883e+03 2.45267e+04 1.78726e+04 1.98974e+02 3.38012e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60580e+04 -2.18335e+03 -2.58758e+05 6.09185e+02 -1.43737e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52998e+04 -8.84370e+04 1.55489e+06 2.95996e+02 -7.23782e+01 Constr. rmsd 3.01044e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43172999 vol min/aver 0.360! load imb.: force 11.4% pme mesh/force 1.110 Step Time 43173000 86346.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46671e+03 2.45612e+04 1.79233e+04 1.73312e+02 3.53619e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60512e+04 -2.14390e+03 -2.58882e+05 6.18548e+02 -1.43696e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54525e+04 -8.82434e+04 1.55492e+06 2.96814e+02 1.29257e+02 Constr. rmsd 3.05172e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43173999 vol min/aver 0.350! load imb.: force 9.2% pme mesh/force 1.108 Step Time 43174000 86348.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69217e+03 2.43635e+04 1.79470e+04 1.74694e+02 3.38036e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60484e+04 -2.52539e+03 -2.58300e+05 6.37509e+02 -1.43582e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55998e+04 -8.79824e+04 1.55480e+06 2.97602e+02 -1.67354e+02 Constr. rmsd 2.88545e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43174999 vol min/aver 0.358! load imb.: force 10.4% pme mesh/force 1.109 Step Time 43175000 86350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56319e+03 2.47663e+04 1.79271e+04 1.80293e+02 3.49037e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57854e+04 -2.13716e+03 -2.58003e+05 6.31716e+02 -1.42796e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64475e+04 -8.63482e+04 1.55471e+06 3.02139e+02 3.58758e+02 Constr. rmsd 3.16557e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43175999 vol min/aver 0.368! load imb.: force 9.8% pme mesh/force 1.121 Step Time 43176000 86352.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58919e+03 2.46465e+04 1.78268e+04 1.50347e+02 3.43148e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57184e+04 -2.14153e+03 -2.58118e+05 6.66073e+02 -1.43231e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.66665e+04 -8.65645e+04 1.55487e+06 3.03312e+02 -8.04896e+01 Constr. rmsd 3.17922e-06 DD step 43176999 vol min/aver 0.362 load imb.: force 12.0% pme mesh/force 1.099 Step Time 43177000 86354.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52355e+03 2.46500e+04 1.80691e+04 1.90412e+02 3.50617e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58737e+04 -2.44453e+03 -2.57523e+05 6.32071e+02 -1.42523e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54914e+04 -8.70315e+04 1.55478e+06 2.97022e+02 2.49298e+02 Constr. rmsd 3.10857e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43177999 vol min/aver 0.354! load imb.: force 9.2% pme mesh/force 1.106 Step Time 43178000 86356.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63777e+03 2.45602e+04 1.79581e+04 2.01447e+02 3.40765e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58354e+04 -2.00936e+03 -2.58959e+05 6.57452e+02 -1.43710e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51771e+04 -8.85328e+04 1.55471e+06 2.95340e+02 -6.82680e+02 Constr. rmsd 3.00674e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43178999 vol min/aver 0.358! load imb.: force 9.2% pme mesh/force 1.112 Step Time 43179000 86358.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41492e+03 2.44178e+04 1.77691e+04 2.04753e+02 3.50095e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59548e+04 -1.52284e+03 -2.59434e+05 6.29153e+02 -1.44065e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58935e+04 -8.81714e+04 1.55488e+06 2.99174e+02 6.42117e+02 Constr. rmsd 3.13443e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43179999 vol min/aver 0.358! load imb.: force 9.6% pme mesh/force 1.117 Step Time 43180000 86360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36890e+03 2.39528e+04 1.78538e+04 1.84491e+02 3.46178e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58929e+04 -2.43132e+03 -2.58557e+05 6.11764e+02 -1.44662e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48082e+04 -8.98535e+04 1.55508e+06 2.93365e+02 1.23055e+02 Constr. rmsd 2.97541e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43180999 vol min/aver 0.360! load imb.: force 11.5% pme mesh/force 1.032 Step Time 43181000 86362.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58156e+03 2.45729e+04 1.78340e+04 1.91907e+02 3.40604e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57939e+04 -2.39440e+03 -2.58773e+05 6.25369e+02 -1.44162e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56154e+04 -8.85466e+04 1.55520e+06 2.97686e+02 -1.26584e+02 Constr. rmsd 3.00525e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43181999 vol min/aver 0.377! load imb.: force 11.3% pme mesh/force 1.044 Step Time 43182000 86364.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49738e+03 2.46458e+04 1.78545e+04 2.26709e+02 3.54144e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60741e+04 -1.77126e+03 -2.59492e+05 6.49689e+02 -1.43773e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50980e+04 -8.86753e+04 1.55525e+06 2.94916e+02 2.13405e+02 Constr. rmsd 2.97307e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43182999 vol min/aver 0.372! load imb.: force 9.5% pme mesh/force 1.037 Step Time 43183000 86366.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59810e+03 2.41923e+04 1.78202e+04 1.89093e+02 3.43233e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59668e+04 -2.54331e+03 -2.58968e+05 5.98516e+02 -1.44714e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53883e+04 -8.93253e+04 1.55524e+06 2.96470e+02 -7.50031e+01 Constr. rmsd 2.92251e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43183999 vol min/aver 0.340! load imb.: force 10.5% pme mesh/force 1.109 Step Time 43184000 86368.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53456e+03 2.44731e+04 1.78197e+04 1.74700e+02 3.43444e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57260e+04 -3.05456e+03 -2.57880e+05 5.97044e+02 -1.44175e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54303e+04 -8.87449e+04 1.55542e+06 2.96695e+02 -7.76372e+02 Constr. rmsd 3.02073e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43184999 vol min/aver 0.369! load imb.: force 9.7% pme mesh/force 1.086 Step Time 43185000 86370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42771e+03 2.44257e+04 1.79515e+04 1.84890e+02 3.46229e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58773e+04 -2.15784e+03 -2.59170e+05 6.29251e+02 -1.44369e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50730e+04 -8.92962e+04 1.55550e+06 2.94783e+02 2.43923e+02 Constr. rmsd 3.15089e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43185999 vol min/aver 0.337! load imb.: force 11.1% pme mesh/force 1.046 Step Time 43186000 86372.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43716e+03 2.42068e+04 1.79087e+04 1.91545e+02 3.45726e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57576e+04 -1.81048e+03 -2.59742e+05 6.32845e+02 -1.44961e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42663e+04 -9.06945e+04 1.55548e+06 2.90464e+02 6.36498e+02 Constr. rmsd 2.84907e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43186999 vol min/aver 0.342! load imb.: force 10.9% pme mesh/force 1.043 Step Time 43187000 86374.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49204e+03 2.42435e+04 1.80023e+04 1.76634e+02 3.51631e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57514e+04 -1.75282e+03 -2.59533e+05 6.10231e+02 -1.44494e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53153e+04 -8.91786e+04 1.55544e+06 2.96079e+02 2.00519e+02 Constr. rmsd 3.02860e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43187999 vol min/aver 0.333! load imb.: force 8.6% pme mesh/force 1.073 Step Time 43188000 86376.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31635e+03 2.41962e+04 1.78134e+04 1.84155e+02 3.47437e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59347e+04 -2.11448e+03 -2.59911e+05 5.94679e+02 -1.45512e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52517e+04 -9.02601e+04 1.55545e+06 2.95739e+02 1.91234e+02 Constr. rmsd 2.92786e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43188999 vol min/aver 0.356! load imb.: force 11.0% pme mesh/force 1.062 Step Time 43189000 86378.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45802e+03 2.43688e+04 1.76995e+04 1.93776e+02 3.35864e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59616e+04 -2.25282e+03 -2.59600e+05 6.41020e+02 -1.45171e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47549e+04 -9.04165e+04 1.55561e+06 2.93080e+02 -1.03501e+02 Constr. rmsd 3.00233e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43189999 vol min/aver 0.350! load imb.: force 18.7% pme mesh/force 1.016 Step Time 43190000 86380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39133e+03 2.43781e+04 1.79330e+04 1.92805e+02 3.42096e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58137e+04 -2.32215e+03 -2.58862e+05 6.29092e+02 -1.44425e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53434e+04 -8.90813e+04 1.55558e+06 2.96230e+02 -2.73283e+02 Constr. rmsd 3.00683e-06 DD step 43190999 vol min/aver 0.344 load imb.: force 14.6% pme mesh/force 1.041 Step Time 43191000 86382.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39438e+03 2.41784e+04 1.79308e+04 1.69806e+02 3.48790e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60901e+04 -2.99224e+03 -2.58256e+05 6.02228e+02 -1.44394e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48100e+04 -8.95843e+04 1.55574e+06 2.93375e+02 -2.65207e+02 Constr. rmsd 2.89247e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43191999 vol min/aver 0.329! load imb.: force 9.3% pme mesh/force 1.097 Step Time 43192000 86384.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42585e+03 2.46734e+04 1.80617e+04 1.94227e+02 3.41293e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60088e+04 -2.83635e+03 -2.58539e+05 6.40101e+02 -1.43959e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55874e+04 -8.83714e+04 1.55572e+06 2.97536e+02 -6.48242e-01 Constr. rmsd 3.04479e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43192999 vol min/aver 0.364! load imb.: force 9.8% pme mesh/force 1.060 Step Time 43193000 86386.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56663e+03 2.41887e+04 1.81348e+04 2.21231e+02 3.56709e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60350e+04 -2.69502e+03 -2.59027e+05 5.96508e+02 -1.44412e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49000e+04 -8.95123e+04 1.55574e+06 2.93856e+02 1.12260e+02 Constr. rmsd 3.06552e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43193999 vol min/aver 0.368! load imb.: force 13.0% pme mesh/force 1.053 Step Time 43194000 86388.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46137e+03 2.41713e+04 1.79720e+04 1.56900e+02 3.42989e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57344e+04 -1.94518e+03 -2.60096e+05 6.20808e+02 -1.45495e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52635e+04 -9.02313e+04 1.55586e+06 2.95802e+02 3.94588e+01 Constr. rmsd 2.95425e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43194999 vol min/aver 0.370! load imb.: force 10.2% pme mesh/force 1.080 Step Time 43195000 86390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28220e+03 2.41911e+04 1.80256e+04 1.77757e+02 3.45018e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61141e+04 -1.84358e+03 -2.59815e+05 6.44814e+02 -1.44773e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54188e+04 -8.93538e+04 1.55599e+06 2.96633e+02 1.50291e+02 Constr. rmsd 3.08094e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43195999 vol min/aver 0.345! load imb.: force 11.6% pme mesh/force 1.059 Step Time 43196000 86392.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35112e+03 2.45645e+04 1.81709e+04 1.83854e+02 3.37925e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60745e+04 -1.79212e+03 -2.60320e+05 6.37145e+02 -1.44751e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56377e+04 -8.91133e+04 1.55605e+06 2.97805e+02 1.08422e+02 Constr. rmsd 3.07911e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43196999 vol min/aver 0.356! load imb.: force 11.3% pme mesh/force 1.029 Step Time 43197000 86394.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40933e+03 2.44970e+04 1.79807e+04 1.91469e+02 3.45445e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61359e+04 -2.77816e+03 -2.59643e+05 5.80385e+02 -1.45172e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52304e+04 -8.99420e+04 1.55598e+06 2.95625e+02 -1.96885e+02 Constr. rmsd 3.20745e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43197999 vol min/aver 0.386! load imb.: force 10.5% pme mesh/force 1.086 Step Time 43198000 86396.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40415e+03 2.44374e+04 1.79562e+04 2.09729e+02 3.40068e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60319e+04 -2.92779e+03 -2.58847e+05 6.77207e+02 -1.44658e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47730e+04 -8.98850e+04 1.55603e+06 2.93176e+02 -3.26910e+02 Constr. rmsd 3.07085e-06 DD step 43198999 vol min/aver 0.378 load imb.: force 10.8% pme mesh/force 1.077 Step Time 43199000 86398.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45765e+03 2.42868e+04 1.80173e+04 2.18077e+02 3.46999e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58985e+04 -2.83485e+03 -2.58655e+05 6.54101e+02 -1.44487e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52578e+04 -8.92294e+04 1.55597e+06 2.95772e+02 -3.62401e+02 Constr. rmsd 2.92624e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43199999 vol min/aver 0.369! load imb.: force 11.0% pme mesh/force 1.043 Step Time 43200000 86400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51499e+03 2.47538e+04 1.79336e+04 2.41257e+02 3.34395e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60816e+04 -1.88323e+03 -2.59353e+05 6.24573e+02 -1.43742e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55981e+04 -8.81441e+04 1.55605e+06 2.97593e+02 3.50570e+02 Constr. rmsd 3.01516e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43200999 vol min/aver 0.366! load imb.: force 11.4% pme mesh/force 1.073 Step Time 43201000 86402.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49733e+03 2.44913e+04 1.79875e+04 2.32260e+02 3.39454e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59061e+04 -2.63083e+03 -2.58921e+05 6.39569e+02 -1.44404e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47730e+04 -8.96305e+04 1.55595e+06 2.93176e+02 -3.25379e+02 Constr. rmsd 2.90767e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43201999 vol min/aver 0.378! load imb.: force 10.4% pme mesh/force 1.109 Step Time 43202000 86404.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37688e+03 2.42881e+04 1.80583e+04 2.42451e+02 3.53050e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60238e+04 -2.42409e+03 -2.59263e+05 6.62065e+02 -1.44505e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51626e+04 -8.93424e+04 1.55595e+06 2.95262e+02 2.26442e+02 Constr. rmsd 2.98859e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43202999 vol min/aver 0.354! load imb.: force 12.5% pme mesh/force 1.121 Step Time 43203000 86406.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30811e+03 2.44649e+04 1.78511e+04 1.80299e+02 3.40484e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56826e+04 -1.81305e+03 -2.59832e+05 6.44331e+02 -1.45109e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62256e+04 -8.88834e+04 1.55600e+06 3.00952e+02 -1.18487e+01 Constr. rmsd 3.12416e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43203999 vol min/aver 0.357! load imb.: force 10.6% pme mesh/force 1.080 Step Time 43204000 86408.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36211e+03 2.43199e+04 1.79118e+04 1.78374e+02 3.44702e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60443e+04 -2.70792e+03 -2.58276e+05 6.08919e+02 -1.44112e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49545e+04 -8.91573e+04 1.55592e+06 2.94148e+02 -3.02753e+02 Constr. rmsd 3.03293e-06 DD step 43204999 vol min/aver 0.347 load imb.: force 15.5% pme mesh/force 1.066 Step Time 43205000 86410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51336e+03 2.45938e+04 1.78916e+04 1.94464e+02 3.49503e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59893e+04 -2.10571e+03 -2.59081e+05 5.76150e+02 -1.43933e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54185e+04 -8.85149e+04 1.55606e+06 2.96632e+02 -5.76841e+01 Constr. rmsd 2.94790e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43205999 vol min/aver 0.358! load imb.: force 12.8% pme mesh/force 1.087 Step Time 43206000 86412.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42247e+03 2.42853e+04 1.76808e+04 2.02813e+02 3.53060e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57744e+04 -2.54054e+03 -2.58265e+05 6.08935e+02 -1.44300e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52620e+04 -8.90383e+04 1.55607e+06 2.95794e+02 -2.28380e+02 Constr. rmsd 3.07486e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43206999 vol min/aver 0.360! load imb.: force 13.2% pme mesh/force 1.098 Step Time 43207000 86414.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43791e+03 2.41505e+04 1.77774e+04 2.03047e+02 3.33977e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59736e+04 -2.51845e+03 -2.58598e+05 6.19699e+02 -1.44614e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49514e+04 -8.96630e+04 1.55609e+06 2.94131e+02 -2.03125e+02 Constr. rmsd 2.95063e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43207999 vol min/aver 0.363! load imb.: force 12.4% pme mesh/force 1.103 Step Time 43208000 86416.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54413e+03 2.39826e+04 1.79069e+04 2.13454e+02 3.43070e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60703e+04 -2.29039e+03 -2.59206e+05 6.09272e+02 -1.44739e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55528e+04 -8.91857e+04 1.55605e+06 2.97351e+02 6.12440e+01 Constr. rmsd 2.96381e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43208999 vol min/aver 0.372! load imb.: force 11.5% pme mesh/force 1.095 Step Time 43209000 86418.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43226e+03 2.46222e+04 1.78876e+04 1.63629e+02 3.46403e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58356e+04 -2.40483e+03 -2.58434e+05 5.99812e+02 -1.43834e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55527e+04 -8.82809e+04 1.55624e+06 2.97350e+02 -1.72858e+02 Constr. rmsd 2.94403e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43209999 vol min/aver 0.356! load imb.: force 9.7% pme mesh/force 1.099 Step Time 43210000 86420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66532e+03 2.43348e+04 1.77758e+04 2.05147e+02 3.55768e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58722e+04 -2.49681e+03 -2.58315e+05 6.35850e+02 -1.43765e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61975e+04 -8.75671e+04 1.55634e+06 3.00802e+02 2.76408e+01 Constr. rmsd 3.11259e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43210999 vol min/aver 0.370! load imb.: force 10.7% pme mesh/force 1.109 Step Time 43211000 86422.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.81145e+03 2.43441e+04 1.79837e+04 1.87099e+02 3.34051e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58772e+04 -2.26816e+03 -2.58882e+05 6.07277e+02 -1.43999e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60824e+04 -8.79164e+04 1.55650e+06 3.00185e+02 5.40924e+02 Constr. rmsd 3.07696e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43211999 vol min/aver 0.379! load imb.: force 10.6% pme mesh/force 1.093 Step Time 43212000 86424.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44999e+03 2.43704e+04 1.79286e+04 1.83011e+02 3.43596e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59121e+04 -2.25517e+03 -2.59319e+05 6.33289e+02 -1.44661e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53503e+04 -8.93104e+04 1.55655e+06 2.96267e+02 1.59637e+02 Constr. rmsd 2.87377e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43212999 vol min/aver 0.380! load imb.: force 11.2% pme mesh/force 1.086 Step Time 43213000 86426.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57027e+03 2.39241e+04 1.79393e+04 2.08660e+02 3.40480e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59955e+04 -1.80721e+03 -2.59426e+05 6.09865e+02 -1.44581e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59784e+04 -8.86025e+04 1.55646e+06 2.99628e+02 -1.76443e+02 Constr. rmsd 3.08929e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43213999 vol min/aver 0.331! load imb.: force 8.5% pme mesh/force 1.087 Step Time 43214000 86428.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44269e+03 2.45492e+04 1.79174e+04 2.05615e+02 3.49611e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61259e+04 -2.63078e+03 -2.58624e+05 6.12492e+02 -1.43905e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49484e+04 -8.89568e+04 1.55649e+06 2.94116e+02 -1.74715e+02 Constr. rmsd 2.89422e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43214999 vol min/aver 0.360! load imb.: force 11.1% pme mesh/force 1.092 Step Time 43215000 86430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38510e+03 2.41849e+04 1.77562e+04 1.63798e+02 3.47680e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60121e+04 -2.97805e+03 -2.58372e+05 6.22292e+02 -1.44749e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53486e+04 -8.94000e+04 1.55636e+06 2.96257e+02 -3.13101e+00 Constr. rmsd 3.13826e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43215999 vol min/aver 0.366! load imb.: force 13.3% pme mesh/force 1.087 Step Time 43216000 86432.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52609e+03 2.43500e+04 1.79865e+04 1.72583e+02 3.38021e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57067e+04 -2.47487e+03 -2.58368e+05 6.28912e+02 -1.44092e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56363e+04 -8.84552e+04 1.55639e+06 2.97798e+02 -4.85396e+02 Constr. rmsd 2.97858e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43216999 vol min/aver 0.356! load imb.: force 13.0% pme mesh/force 1.037 Step Time 43217000 86434.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43545e+03 2.44687e+04 1.79275e+04 1.94296e+02 3.46062e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58592e+04 -2.96697e+03 -2.58337e+05 6.69974e+02 -1.44288e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52784e+04 -8.90100e+04 1.55653e+06 2.95882e+02 -5.34293e+02 Constr. rmsd 2.90785e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43217999 vol min/aver 0.356! load imb.: force 10.9% pme mesh/force 1.064 Step Time 43218000 86436.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44688e+03 2.43377e+04 1.79166e+04 1.58167e+02 3.44264e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58545e+04 -2.46842e+03 -2.58111e+05 6.26658e+02 -1.43797e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53051e+04 -8.84914e+04 1.55656e+06 2.96025e+02 -1.42524e+01 Constr. rmsd 3.04074e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43218999 vol min/aver 0.376! load imb.: force 13.9% pme mesh/force 1.082 Step Time 43219000 86438.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65956e+03 2.45448e+04 1.78403e+04 1.84131e+02 3.40313e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60895e+04 -1.90959e+03 -2.59106e+05 6.24043e+02 -1.43670e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57970e+04 -8.78725e+04 1.55666e+06 2.98658e+02 3.64191e+02 Constr. rmsd 2.97767e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43219999 vol min/aver 0.370! load imb.: force 10.3% pme mesh/force 1.120 Step Time 43220000 86440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44524e+03 2.45125e+04 1.80749e+04 1.73684e+02 3.42763e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59392e+04 -2.60452e+03 -2.58439e+05 6.13774e+02 -1.43856e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60218e+04 -8.78346e+04 1.55667e+06 2.99861e+02 6.52720e+01 Constr. rmsd 3.00194e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43220999 vol min/aver 0.353! load imb.: force 8.4% pme mesh/force 1.103 Step Time 43221000 86442.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50312e+03 2.45539e+04 1.80125e+04 1.81266e+02 3.46333e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57676e+04 -2.39504e+03 -2.58223e+05 5.70912e+02 -1.43566e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54460e+04 -8.81199e+04 1.55670e+06 2.96779e+02 -2.48316e+02 Constr. rmsd 2.97598e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43221999 vol min/aver 0.364! load imb.: force 12.1% pme mesh/force 1.149 Step Time 43222000 86444.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53713e+03 2.43828e+04 1.79980e+04 1.87234e+02 3.44555e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60166e+04 -2.45968e+03 -2.58817e+05 6.45619e+02 -1.44064e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59097e+04 -8.81538e+04 1.55667e+06 2.99261e+02 -3.72967e+02 Constr. rmsd 3.02793e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43222999 vol min/aver 0.381! load imb.: force 8.0% pme mesh/force 1.119 Step Time 43223000 86446.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65466e+03 2.44836e+04 1.80057e+04 2.25697e+02 3.43819e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61004e+04 -2.20122e+03 -2.58738e+05 6.66539e+02 -1.43365e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59017e+04 -8.74632e+04 1.55684e+06 2.99218e+02 -4.19828e+02 Constr. rmsd 3.01902e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43223999 vol min/aver 0.375! load imb.: force 9.8% pme mesh/force 1.094 Step Time 43224000 86448.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53918e+03 2.44752e+04 1.79948e+04 2.00960e+02 3.55061e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60404e+04 -2.94330e+03 -2.57956e+05 6.60743e+02 -1.43437e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57010e+04 -8.77361e+04 1.55672e+06 2.98144e+02 -2.93437e+02 Constr. rmsd 3.02272e-06 DD step 43224999 vol min/aver 0.373 load imb.: force 14.4% pme mesh/force 1.098 Step Time 43225000 86450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42619e+03 2.42594e+04 1.80258e+04 1.62554e+02 3.51769e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61222e+04 -1.23941e+03 -2.60039e+05 5.98129e+02 -1.44166e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55839e+04 -8.85825e+04 1.55684e+06 2.97517e+02 7.68925e+02 Constr. rmsd 3.00288e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43225999 vol min/aver 0.388! load imb.: force 10.2% pme mesh/force 1.076 Step Time 43226000 86452.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47894e+03 2.41928e+04 1.80815e+04 2.01324e+02 3.45539e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59068e+04 -2.66148e+03 -2.58861e+05 6.03751e+02 -1.44602e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46258e+04 -8.99762e+04 1.55704e+06 2.92389e+02 -2.52465e+02 Constr. rmsd 2.92975e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43226999 vol min/aver 0.362! load imb.: force 9.4% pme mesh/force 1.077 Step Time 43227000 86454.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59577e+03 2.41637e+04 1.79890e+04 1.94603e+02 3.42362e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58970e+04 -1.05655e+03 -2.59647e+05 6.15726e+02 -1.43824e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46211e+04 -8.92030e+04 1.55696e+06 2.92363e+02 3.37917e+02 Constr. rmsd 3.02110e-06 DD step 43227999 vol min/aver 0.369 load imb.: force 8.7% pme mesh/force 1.093 Step Time 43228000 86456.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52667e+03 2.44217e+04 1.78058e+04 1.71051e+02 3.41928e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59828e+04 -1.66757e+03 -2.58891e+05 6.22744e+02 -1.43609e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46770e+04 -8.89320e+04 1.55695e+06 2.92662e+02 5.66389e+02 Constr. rmsd 2.96857e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43228999 vol min/aver 0.351! load imb.: force 11.2% pme mesh/force 1.117 Step Time 43229000 86458.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51006e+03 2.41019e+04 1.78579e+04 1.59014e+02 3.44504e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59866e+04 -2.16275e+03 -2.59395e+05 6.09064e+02 -1.44888e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47217e+04 -9.01667e+04 1.55708e+06 2.92902e+02 -1.57917e+02 Constr. rmsd 3.06119e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43229999 vol min/aver 0.361! load imb.: force 14.2% pme mesh/force 1.092 Step Time 43230000 86460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41790e+03 2.42684e+04 1.78939e+04 1.63099e+02 3.38740e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57238e+04 -2.27736e+03 -2.59057e+05 6.38695e+02 -1.44841e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50934e+04 -8.97478e+04 1.55701e+06 2.94892e+02 -4.38636e+02 Constr. rmsd 3.01994e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43230999 vol min/aver 0.348! load imb.: force 10.3% pme mesh/force 1.077 Step Time 43231000 86462.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46562e+03 2.44768e+04 1.79104e+04 1.56128e+02 3.50738e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57938e+04 -2.65449e+03 -2.58445e+05 6.26572e+02 -1.44163e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48617e+04 -8.93016e+04 1.55698e+06 2.93652e+02 -1.46749e+02 Constr. rmsd 2.90482e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43231999 vol min/aver 0.362! load imb.: force 11.8% pme mesh/force 1.078 Step Time 43232000 86464.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49838e+03 2.42509e+04 1.78646e+04 1.77373e+02 3.36188e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59679e+04 -2.74804e+03 -2.58537e+05 6.51991e+02 -1.44512e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49290e+04 -8.95833e+04 1.55694e+06 2.94012e+02 -3.76228e+02 Constr. rmsd 3.06334e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43232999 vol min/aver 0.370! load imb.: force 12.0% pme mesh/force 1.102 Step Time 43233000 86466.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44543e+03 2.43749e+04 1.78043e+04 1.93394e+02 3.42764e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61948e+04 -2.59041e+03 -2.58469e+05 6.60257e+02 -1.43959e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55143e+04 -8.84442e+04 1.55714e+06 2.97145e+02 1.70061e+02 Constr. rmsd 3.05928e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43233999 vol min/aver 0.368! load imb.: force 9.7% pme mesh/force 1.058 Step Time 43234000 86468.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36841e+03 2.47555e+04 1.77675e+04 1.70842e+02 3.33104e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59586e+04 -2.27772e+03 -2.59311e+05 6.18353e+02 -1.44618e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51067e+04 -8.95117e+04 1.55726e+06 2.94963e+02 -3.88603e+02 Constr. rmsd 2.96110e-06 DD step 43234999 vol min/aver 0.363 load imb.: force 9.8% pme mesh/force 1.090 Step Time 43235000 86470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54055e+03 2.43509e+04 1.78755e+04 1.64174e+02 3.45233e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61129e+04 -2.21136e+03 -2.59412e+05 6.00544e+02 -1.44526e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45881e+04 -8.99381e+04 1.55732e+06 2.92187e+02 4.29513e+01 Constr. rmsd 3.09502e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43235999 vol min/aver 0.348! load imb.: force 10.2% pme mesh/force 1.042 Step Time 43236000 86472.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42901e+03 2.42805e+04 1.78744e+04 2.03690e+02 3.46016e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60580e+04 -2.47318e+03 -2.58766e+05 6.51893e+02 -1.44282e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48757e+04 -8.94063e+04 1.55733e+06 2.93726e+02 -2.26636e+02 Constr. rmsd 2.88726e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43236999 vol min/aver 0.374! load imb.: force 10.7% pme mesh/force 1.118 Step Time 43237000 86474.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56474e+03 2.46170e+04 1.80191e+04 1.75226e+02 3.40082e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60087e+04 -2.22034e+03 -2.59258e+05 6.29000e+02 -1.44064e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49160e+04 -8.91475e+04 1.55751e+06 2.93942e+02 3.78221e+02 Constr. rmsd 2.93540e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43237999 vol min/aver 0.354! load imb.: force 10.5% pme mesh/force 1.100 Step Time 43238000 86476.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49726e+03 2.43800e+04 1.80489e+04 1.98731e+02 3.43698e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61319e+04 -1.62250e+03 -2.59746e+05 6.32334e+02 -1.44043e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52820e+04 -8.87606e+04 1.55747e+06 2.95901e+02 9.58576e+01 Constr. rmsd 2.95211e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43238999 vol min/aver 0.376! load imb.: force 11.1% pme mesh/force 1.094 Step Time 43239000 86478.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50138e+03 2.45810e+04 1.80188e+04 1.76599e+02 3.44324e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58136e+04 -2.90201e+03 -2.58512e+05 6.20590e+02 -1.44259e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57588e+04 -8.85003e+04 1.55758e+06 2.98453e+02 6.58971e+00 Constr. rmsd 2.95980e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43239999 vol min/aver 0.367! load imb.: force 10.8% pme mesh/force 1.118 Step Time 43240000 86480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47014e+03 2.39637e+04 1.79341e+04 1.65988e+02 3.52343e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60263e+04 -2.64326e+03 -2.58479e+05 6.43111e+02 -1.44396e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58093e+04 -8.85863e+04 1.55733e+06 2.98724e+02 -1.52870e+02 Constr. rmsd 3.12590e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43240999 vol min/aver 0.342! load imb.: force 12.8% pme mesh/force 1.134 Step Time 43241000 86482.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63753e+03 2.48740e+04 1.77999e+04 1.93939e+02 3.44140e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57649e+04 -2.51752e+03 -2.58467e+05 6.04693e+02 -1.43668e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52877e+04 -8.83801e+04 1.55738e+06 2.95931e+02 5.74380e+01 Constr. rmsd 2.96057e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43241999 vol min/aver 0.353! load imb.: force 12.7% pme mesh/force 1.086 Step Time 43242000 86484.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43562e+03 2.43996e+04 1.78328e+04 1.90363e+02 3.45806e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61699e+04 -2.01671e+03 -2.59134e+05 6.62606e+02 -1.44002e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42796e+04 -8.97224e+04 1.55728e+06 2.90535e+02 1.09549e+02 Constr. rmsd 2.90631e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43242999 vol min/aver 0.359! load imb.: force 10.7% pme mesh/force 1.099 Step Time 43243000 86486.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48630e+03 2.42153e+04 1.77833e+04 1.84030e+02 3.43820e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59138e+04 -2.59632e+03 -2.58912e+05 6.28890e+02 -1.44858e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52201e+04 -8.96379e+04 1.55740e+06 2.95570e+02 3.04945e+02 Constr. rmsd 2.98862e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43243999 vol min/aver 0.375! load imb.: force 22.0% pme mesh/force 0.991 Step Time 43244000 86488.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61030e+03 2.41529e+04 1.77675e+04 1.80012e+02 3.42797e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61587e+04 -2.00331e+03 -2.59426e+05 6.45545e+02 -1.44487e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50278e+04 -8.94589e+04 1.55746e+06 2.94540e+02 1.85368e+01 Constr. rmsd 3.01050e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43244999 vol min/aver 0.362! load imb.: force 9.9% pme mesh/force 1.084 Step Time 43245000 86490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39180e+03 2.45197e+04 1.78087e+04 1.67067e+02 3.46180e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60930e+04 -2.38030e+03 -2.58635e+05 6.68525e+02 -1.43904e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58154e+04 -8.80890e+04 1.55757e+06 2.98756e+02 -1.43858e+02 Constr. rmsd 2.99388e-06 DD step 43245999 vol min/aver 0.358 load imb.: force 11.0% pme mesh/force 1.070 Step Time 43246000 86492.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45985e+03 2.48040e+04 1.79944e+04 1.73147e+02 3.46685e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61664e+04 -2.41061e+03 -2.59314e+05 6.56817e+02 -1.44003e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57499e+04 -8.82528e+04 1.55757e+06 2.98406e+02 -4.28097e+02 Constr. rmsd 2.98617e-06 DD step 43246999 vol min/aver 0.366 load imb.: force 9.6% pme mesh/force 1.073 Step Time 43247000 86494.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57136e+03 2.46270e+04 1.77794e+04 1.78584e+02 3.40797e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60628e+04 -2.07059e+03 -2.59376e+05 6.36405e+02 -1.44183e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57698e+04 -8.84133e+04 1.55752e+06 2.98512e+02 2.21842e+02 Constr. rmsd 3.04973e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43247999 vol min/aver 0.375! load imb.: force 10.5% pme mesh/force 1.042 Step Time 43248000 86496.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47031e+03 2.40219e+04 1.77378e+04 1.87204e+02 3.42432e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64437e+04 -2.51726e+03 -2.58802e+05 6.24524e+02 -1.44409e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51905e+04 -8.92186e+04 1.55775e+06 2.95411e+02 -4.14948e+02 Constr. rmsd 3.09130e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43248999 vol min/aver 0.356! load imb.: force 10.2% pme mesh/force 1.085 Step Time 43249000 86498.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70921e+03 2.42157e+04 1.79588e+04 1.74370e+02 3.50614e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60991e+04 -2.40871e+03 -2.58779e+05 5.93700e+02 -1.43931e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51251e+04 -8.88055e+04 1.55787e+06 2.95061e+02 -2.10815e+02 Constr. rmsd 3.00688e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43249999 vol min/aver 0.357! load imb.: force 8.8% pme mesh/force 1.054 Step Time 43250000 86500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48193e+03 2.41717e+04 1.78815e+04 1.66578e+02 3.47459e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61827e+04 -2.20056e+03 -2.58820e+05 6.46895e+02 -1.44015e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55866e+04 -8.84282e+04 1.55780e+06 2.97532e+02 -1.72205e+02 Constr. rmsd 3.15668e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43250999 vol min/aver 0.368! load imb.: force 10.9% pme mesh/force 1.095 Step Time 43251000 86502.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42841e+03 2.43829e+04 1.78938e+04 2.13882e+02 3.50313e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59851e+04 -2.06547e+03 -2.59820e+05 6.18739e+02 -1.44860e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47014e+04 -9.01585e+04 1.55790e+06 2.92793e+02 8.33561e+01 Constr. rmsd 2.99583e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43251999 vol min/aver 0.345! load imb.: force 13.5% pme mesh/force 1.087 Step Time 43252000 86504.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60474e+03 2.42967e+04 1.78667e+04 2.00791e+02 3.39028e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61032e+04 -2.48876e+03 -2.59297e+05 6.40013e+02 -1.44684e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54986e+04 -8.91852e+04 1.55797e+06 2.97060e+02 -2.22933e+02 Constr. rmsd 2.94737e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43252999 vol min/aver 0.355! load imb.: force 12.6% pme mesh/force 1.101 Step Time 43253000 86506.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63666e+03 2.41908e+04 1.79073e+04 2.06893e+02 3.39805e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57006e+04 -1.99015e+03 -2.59266e+05 6.06535e+02 -1.44609e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52987e+04 -8.93103e+04 1.55804e+06 2.95990e+02 4.71061e+01 Constr. rmsd 2.85276e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43253999 vol min/aver 0.368! load imb.: force 8.5% pme mesh/force 1.096 Step Time 43254000 86508.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37491e+03 2.45596e+04 1.77333e+04 1.71127e+02 3.27458e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58921e+04 -2.57476e+03 -2.59022e+05 6.05919e+02 -1.44985e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57983e+04 -8.91872e+04 1.55801e+06 2.98665e+02 6.09016e+01 Constr. rmsd 3.09914e-06 DD step 43254999 vol min/aver 0.356 load imb.: force 8.7% pme mesh/force 1.083 Step Time 43255000 86510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47493e+03 2.42034e+04 1.78641e+04 2.12887e+02 3.41981e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59158e+04 -1.96791e+03 -2.59323e+05 6.35642e+02 -1.44565e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60460e+04 -8.85187e+04 1.55786e+06 2.99991e+02 -1.06681e+01 Constr. rmsd 3.14080e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43255999 vol min/aver 0.363! load imb.: force 11.2% pme mesh/force 1.062 Step Time 43256000 86512.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41199e+03 2.44082e+04 1.78528e+04 1.88696e+02 3.44587e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58533e+04 -2.63649e+03 -2.58977e+05 6.32795e+02 -1.44820e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53368e+04 -8.94835e+04 1.55807e+06 2.96195e+02 -1.63785e+02 Constr. rmsd 2.91570e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43256999 vol min/aver 0.358! load imb.: force 10.0% pme mesh/force 1.108 Step Time 43257000 86514.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42375e+03 2.45293e+04 1.80125e+04 1.84947e+02 3.45811e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59634e+04 -2.64197e+03 -2.58216e+05 5.80145e+02 -1.43706e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61767e+04 -8.75294e+04 1.55791e+06 3.00690e+02 -2.61711e+02 Constr. rmsd 3.28715e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43257999 vol min/aver 0.362! load imb.: force 11.5% pme mesh/force 1.044 Step Time 43258000 86516.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39810e+03 2.42935e+04 1.78750e+04 1.67982e+02 3.43634e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59426e+04 -1.96332e+03 -2.58844e+05 6.43125e+02 -1.44051e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57530e+04 -8.82979e+04 1.55790e+06 2.98422e+02 2.91808e+02 Constr. rmsd 3.06211e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43258999 vol min/aver 0.381! load imb.: force 9.2% pme mesh/force 1.079 Step Time 43259000 86518.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56651e+03 2.40622e+04 1.78525e+04 1.83140e+02 3.45524e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58315e+04 -1.91230e+03 -2.58397e+05 6.49344e+02 -1.43709e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49337e+04 -8.87750e+04 1.55789e+06 2.94037e+02 8.75166e+01 Constr. rmsd 3.07425e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43259999 vol min/aver 0.378! load imb.: force 8.3% pme mesh/force 1.072 Step Time 43260000 86520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30876e+03 2.45393e+04 1.79569e+04 2.13818e+02 3.46002e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59936e+04 -1.96935e+03 -2.58250e+05 6.16207e+02 -1.43131e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61344e+04 -8.69967e+04 1.55795e+06 3.00463e+02 1.27260e+02 Constr. rmsd 3.22110e-06 DD step 43260999 vol min/aver 0.343 load imb.: force 13.8% pme mesh/force 1.057 Step Time 43261000 86522.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49390e+03 2.45485e+04 1.77899e+04 1.96736e+02 3.42462e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60111e+04 -2.22680e+03 -2.58295e+05 6.47632e+02 -1.43410e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53116e+04 -8.80980e+04 1.55824e+06 2.96060e+02 2.09111e+02 Constr. rmsd 3.03606e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43261999 vol min/aver 0.376! load imb.: force 9.5% pme mesh/force 1.097 Step Time 43262000 86524.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53033e+03 2.42056e+04 1.80121e+04 1.82278e+02 3.47151e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59434e+04 -2.26632e+03 -2.59363e+05 5.98602e+02 -1.44685e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46129e+04 -9.00726e+04 1.55839e+06 2.92320e+02 -1.99968e+02 Constr. rmsd 2.91969e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43262999 vol min/aver 0.367! load imb.: force 9.4% pme mesh/force 1.067 Step Time 43263000 86526.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42645e+03 2.43088e+04 1.79364e+04 1.98608e+02 3.41231e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60507e+04 -2.30989e+03 -2.59373e+05 6.28295e+02 -1.44721e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51010e+04 -8.96203e+04 1.55841e+06 2.94932e+02 1.19814e+02 Constr. rmsd 3.02373e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43263999 vol min/aver 0.354! load imb.: force 11.3% pme mesh/force 1.078 Step Time 43264000 86528.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58916e+03 2.39040e+04 1.78442e+04 1.72683e+02 3.51916e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60751e+04 -2.41556e+03 -2.59245e+05 5.79668e+02 -1.44977e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49581e+04 -9.00189e+04 1.55849e+06 2.94167e+02 -1.19457e+02 Constr. rmsd 3.09455e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43264999 vol min/aver 0.355! load imb.: force 12.6% pme mesh/force 1.052 Step Time 43265000 86530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50447e+03 2.42409e+04 1.77781e+04 2.11653e+02 3.45971e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61013e+04 -2.40930e+03 -2.59561e+05 6.07109e+02 -1.45067e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53892e+04 -8.96778e+04 1.55846e+06 2.96475e+02 -2.42591e+02 Constr. rmsd 2.94789e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43265999 vol min/aver 0.348! load imb.: force 11.3% pme mesh/force 1.050 Step Time 43266000 86532.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50654e+03 2.44924e+04 1.78000e+04 1.49701e+02 3.40197e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61143e+04 -1.30703e+03 -2.60707e+05 5.89758e+02 -1.44960e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54505e+04 -8.95094e+04 1.55850e+06 2.96803e+02 4.48346e+02 Constr. rmsd 3.07590e-06 DD step 43266999 vol min/aver 0.344 load imb.: force 10.3% pme mesh/force 1.076 Step Time 43267000 86534.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45933e+03 2.42341e+04 1.76142e+04 1.52511e+02 3.40940e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62531e+04 -2.01803e+03 -2.60174e+05 5.99898e+02 -1.45469e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46711e+04 -9.07983e+04 1.55845e+06 2.92631e+02 3.30580e+02 Constr. rmsd 2.84582e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43267999 vol min/aver 0.325! load imb.: force 10.6% pme mesh/force 1.070 Step Time 43268000 86536.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37715e+03 2.41048e+04 1.77653e+04 1.96736e+02 3.48159e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59406e+04 -1.92020e+03 -2.59919e+05 5.90056e+02 -1.45382e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57342e+04 -8.96483e+04 1.55852e+06 2.98321e+02 2.28512e+02 Constr. rmsd 3.05642e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43268999 vol min/aver 0.353! load imb.: force 8.5% pme mesh/force 1.087 Step Time 43269000 86538.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47967e+03 2.42182e+04 1.78267e+04 2.12437e+02 3.52372e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60962e+04 -2.38787e+03 -2.58961e+05 6.39806e+02 -1.44352e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47193e+04 -8.96324e+04 1.55855e+06 2.92889e+02 3.88138e+02 Constr. rmsd 2.95449e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43269999 vol min/aver 0.357! load imb.: force 13.5% pme mesh/force 1.033 Step Time 43270000 86540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55059e+03 2.43153e+04 1.78980e+04 1.74852e+02 3.33260e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61542e+04 -2.56780e+03 -2.59836e+05 6.45575e+02 -1.45333e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48638e+04 -9.04688e+04 1.55846e+06 2.93662e+02 -6.16755e+02 Constr. rmsd 2.91059e-06 DD step 43270999 vol min/aver 0.322 load imb.: force 12.5% pme mesh/force 1.064 Step Time 43271000 86542.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41647e+03 2.43434e+04 1.76856e+04 1.84388e+02 3.42613e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61682e+04 -2.41026e+03 -2.59501e+05 6.34742e+02 -1.45052e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52593e+04 -8.97929e+04 1.55855e+06 2.95780e+02 -2.47625e+02 Constr. rmsd 3.03970e-06 DD step 43271999 vol min/aver 0.358 load imb.: force 13.1% pme mesh/force 1.082 Step Time 43272000 86544.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46414e+03 2.45437e+04 1.78254e+04 1.84692e+02 3.46594e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59364e+04 -2.00357e+03 -2.58906e+05 6.10863e+02 -1.43878e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54132e+04 -8.84648e+04 1.55862e+06 2.96603e+02 5.42538e+01 Constr. rmsd 3.07032e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43272999 vol min/aver 0.354! load imb.: force 11.7% pme mesh/force 1.073 Step Time 43273000 86546.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60745e+03 2.45520e+04 1.79479e+04 1.94628e+02 3.50908e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58539e+04 -2.19183e+03 -2.58804e+05 6.36501e+02 -1.43694e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54939e+04 -8.82000e+04 1.55870e+06 2.97035e+02 2.41771e+02 Constr. rmsd 3.06191e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43273999 vol min/aver 0.353! load imb.: force 12.5% pme mesh/force 1.092 Step Time 43274000 86548.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50417e+03 2.44291e+04 1.76845e+04 1.95967e+02 3.37327e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60816e+04 -2.52325e+03 -2.58721e+05 5.90918e+02 -1.44384e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53391e+04 -8.90453e+04 1.55876e+06 2.96207e+02 -4.09531e+01 Constr. rmsd 3.00015e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43274999 vol min/aver 0.362! load imb.: force 12.1% pme mesh/force 1.055 Step Time 43275000 86550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72045e+03 2.45478e+04 1.78726e+04 1.54621e+02 3.56035e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59799e+04 -2.46688e+03 -2.57928e+05 6.18111e+02 -1.42941e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59085e+04 -8.70328e+04 1.55865e+06 2.99255e+02 -6.20739e+01 Constr. rmsd 3.04080e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43275999 vol min/aver 0.357! load imb.: force 12.5% pme mesh/force 1.102 Step Time 43276000 86552.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50372e+03 2.44493e+04 1.79123e+04 1.96694e+02 3.45233e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58869e+04 -1.69596e+03 -2.58760e+05 6.86010e+02 -1.43369e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47657e+04 -8.86029e+04 1.55871e+06 2.93137e+02 1.09133e+02 Constr. rmsd 3.03077e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43276999 vol min/aver 0.361! load imb.: force 9.8% pme mesh/force 1.084 Step Time 43277000 86554.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50733e+03 2.43747e+04 1.77444e+04 2.03354e+02 3.47230e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58485e+04 -1.54119e+03 -2.59570e+05 6.51830e+02 -1.44308e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53115e+04 -8.89969e+04 1.55889e+06 2.96059e+02 3.56667e+02 Constr. rmsd 2.90720e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43277999 vol min/aver 0.369! load imb.: force 11.5% pme mesh/force 1.102 Step Time 43278000 86556.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37219e+03 2.43698e+04 1.79384e+04 1.71844e+02 3.46239e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60009e+04 -2.61472e+03 -2.58497e+05 6.02727e+02 -1.44193e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58230e+04 -8.83700e+04 1.55891e+06 2.98797e+02 1.75835e+02 Constr. rmsd 2.95335e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43278999 vol min/aver 0.364! load imb.: force 10.4% pme mesh/force 1.080 Step Time 43279000 86558.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42507e+03 2.45057e+04 1.76932e+04 2.17152e+02 3.48560e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57665e+04 -2.28610e+03 -2.58830e+05 6.26083e+02 -1.44397e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46211e+04 -8.97759e+04 1.55890e+06 2.92364e+02 5.18460e+01 Constr. rmsd 2.95784e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43279999 vol min/aver 0.346! load imb.: force 14.9% pme mesh/force 1.072 Step Time 43280000 86560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41199e+03 2.40788e+04 1.76789e+04 2.12311e+02 3.41308e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59025e+04 -2.71744e+03 -2.58336e+05 6.48567e+02 -1.44707e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56147e+04 -8.90924e+04 1.55880e+06 2.97682e+02 -6.92276e+01 Constr. rmsd 2.96842e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43280999 vol min/aver 0.363! load imb.: force 10.9% pme mesh/force 1.068 Step Time 43281000 86562.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49163e+03 2.43251e+04 1.78399e+04 2.00564e+02 3.50070e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61758e+04 -2.18479e+03 -2.58474e+05 6.54700e+02 -1.43470e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55976e+04 -8.78726e+04 1.55884e+06 2.97590e+02 -6.27850e+01 Constr. rmsd 2.97785e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43281999 vol min/aver 0.379! load imb.: force 11.2% pme mesh/force 1.096 Step Time 43282000 86564.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44763e+03 2.43718e+04 1.78121e+04 1.56870e+02 3.51045e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60505e+04 -2.26993e+03 -2.58595e+05 6.29579e+02 -1.43886e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51748e+04 -8.87115e+04 1.55905e+06 2.95327e+02 2.88650e+02 Constr. rmsd 3.22196e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43282999 vol min/aver 0.351! load imb.: force 11.4% pme mesh/force 1.068 Step Time 43283000 86566.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34176e+03 2.42163e+04 1.77591e+04 2.14572e+02 3.52144e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60709e+04 -2.44253e+03 -2.58975e+05 6.04253e+02 -1.44689e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56561e+04 -8.90330e+04 1.55913e+06 2.97903e+02 9.88392e+01 Constr. rmsd 2.89012e-06 DD step 43283999 vol min/aver 0.348 load imb.: force 11.0% pme mesh/force 1.065 Step Time 43284000 86568.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62574e+03 2.42117e+04 1.78350e+04 1.61153e+02 3.38054e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61091e+04 -1.95222e+03 -2.60225e+05 6.04904e+02 -1.45249e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51627e+04 -9.00866e+04 1.55924e+06 2.95263e+02 5.99932e+02 Constr. rmsd 2.83171e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43284999 vol min/aver 0.359! load imb.: force 11.9% pme mesh/force 1.112 Step Time 43285000 86570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37764e+03 2.39237e+04 1.78564e+04 1.63455e+02 3.50878e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61250e+04 -2.14912e+03 -2.59685e+05 6.35328e+02 -1.45244e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50932e+04 -9.01509e+04 1.55925e+06 2.94891e+02 4.85106e+02 Constr. rmsd 3.01208e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43285999 vol min/aver 0.365! load imb.: force 11.9% pme mesh/force 1.107 Step Time 43286000 86572.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53599e+03 2.44175e+04 1.78708e+04 1.85071e+02 3.31905e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60123e+04 -1.95882e+03 -2.59718e+05 6.27868e+02 -1.44708e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46258e+04 -9.00825e+04 1.55938e+06 2.92388e+02 -5.43259e+01 Constr. rmsd 2.95845e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43286999 vol min/aver 0.356! load imb.: force 7.9% pme mesh/force 1.119 Step Time 43287000 86574.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57347e+03 2.38246e+04 1.79288e+04 1.82196e+02 3.57974e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60667e+04 -2.31407e+03 -2.60136e+05 6.58508e+02 -1.45636e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46918e+04 -9.09441e+04 1.55927e+06 2.92742e+02 4.08918e+02 Constr. rmsd 3.04530e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43287999 vol min/aver 0.366! load imb.: force 9.9% pme mesh/force 1.116 Step Time 43288000 86576.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46098e+03 2.38903e+04 1.78493e+04 2.26892e+02 3.48338e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62750e+04 -1.77639e+03 -2.60209e+05 5.88105e+02 -1.45212e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47584e+04 -9.04535e+04 1.55927e+06 2.93098e+02 5.90291e+01 Constr. rmsd 2.94574e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43288999 vol min/aver 0.374! load imb.: force 9.3% pme mesh/force 1.089 Step Time 43289000 86578.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57636e+03 2.46576e+04 1.80358e+04 1.92761e+02 3.47716e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61987e+04 -2.62589e+03 -2.58616e+05 6.10375e+02 -1.43493e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54345e+04 -8.80586e+04 1.55932e+06 2.96717e+02 -3.05481e+02 Constr. rmsd 3.03626e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43289999 vol min/aver 0.350! load imb.: force 14.9% pme mesh/force 1.094 Step Time 43290000 86580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66096e+03 2.44394e+04 1.77927e+04 1.86785e+02 3.48237e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63503e+04 -3.01261e+03 -2.58621e+05 6.16828e+02 -1.44104e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54609e+04 -8.86434e+04 1.55951e+06 2.96859e+02 -1.79587e+02 Constr. rmsd 3.02625e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43290999 vol min/aver 0.373! load imb.: force 11.4% pme mesh/force 1.069 Step Time 43291000 86582.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62672e+03 2.45208e+04 1.79909e+04 1.70167e+02 3.40257e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58340e+04 -2.33806e+03 -2.58659e+05 6.09211e+02 -1.43843e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54710e+04 -8.83720e+04 1.55935e+06 2.96913e+02 -4.10749e+02 Constr. rmsd 2.98029e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43291999 vol min/aver 0.380! load imb.: force 8.3% pme mesh/force 1.112 Step Time 43292000 86584.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48206e+03 2.39515e+04 1.78144e+04 1.84959e+02 3.48687e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62172e+04 -1.97236e+03 -2.59807e+05 6.23830e+02 -1.45018e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59750e+04 -8.90429e+04 1.55930e+06 2.99611e+02 -6.14314e+01 Constr. rmsd 3.12513e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43292999 vol min/aver 0.348! load imb.: force 11.9% pme mesh/force 1.054 Step Time 43293000 86586.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64633e+03 2.46492e+04 1.78797e+04 1.70465e+02 3.46350e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62789e+04 -2.26506e+03 -2.58660e+05 6.90270e+02 -1.43146e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62383e+04 -8.69080e+04 1.55934e+06 3.01020e+02 -2.39555e+02 Constr. rmsd 3.08895e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43293999 vol min/aver 0.382! load imb.: force 10.9% pme mesh/force 1.098 Step Time 43294000 86588.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50516e+03 2.47922e+04 1.79088e+04 2.18055e+02 3.36638e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61377e+04 -2.77141e+03 -2.57819e+05 6.28153e+02 -1.43034e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58598e+04 -8.71746e+04 1.55949e+06 2.98994e+02 2.42342e+02 Constr. rmsd 2.96380e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43294999 vol min/aver 0.367! load imb.: force 9.3% pme mesh/force 1.063 Step Time 43295000 86590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51109e+03 2.45259e+04 1.78450e+04 1.94094e+02 3.36082e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58670e+04 -1.51911e+03 -2.59740e+05 6.43191e+02 -1.44312e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55867e+04 -8.87255e+04 1.55947e+06 2.97532e+02 -4.02816e+01 Constr. rmsd 3.04656e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43295999 vol min/aver 0.371! load imb.: force 8.8% pme mesh/force 1.110 Step Time 43296000 86592.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53384e+03 2.43205e+04 1.79025e+04 2.39289e+02 3.47060e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60665e+04 -1.90450e+03 -2.58958e+05 6.03077e+02 -1.43726e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50248e+04 -8.87010e+04 1.55950e+06 2.94525e+02 -2.33326e+02 Constr. rmsd 3.04575e-06 DD step 43296999 vol min/aver 0.352 load imb.: force 11.4% pme mesh/force 1.080 Step Time 43297000 86594.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.78938e+03 2.43222e+04 1.78529e+04 2.01563e+02 3.35986e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61376e+04 -2.12081e+03 -2.59580e+05 6.30480e+02 -1.44407e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54282e+04 -8.89789e+04 1.55961e+06 2.96684e+02 -4.78989e+02 Constr. rmsd 3.01126e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43297999 vol min/aver 0.366! load imb.: force 10.9% pme mesh/force 1.068 Step Time 43298000 86596.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56582e+03 2.42475e+04 1.79494e+04 2.13552e+02 3.33002e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60273e+04 -2.35146e+03 -2.58264e+05 6.38958e+02 -1.43642e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54670e+04 -8.81754e+04 1.55954e+06 2.96892e+02 -3.66318e+02 Constr. rmsd 3.10512e-06 DD step 43298999 vol min/aver 0.368 load imb.: force 12.2% pme mesh/force 1.084 Step Time 43299000 86598.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31452e+03 2.41084e+04 1.81154e+04 1.67752e+02 3.47644e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60878e+04 -2.67166e+03 -2.58746e+05 6.28628e+02 -1.44519e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58115e+04 -8.87070e+04 1.55967e+06 2.98735e+02 3.09041e+02 Constr. rmsd 3.08190e-06 DD step 43299999 vol min/aver 0.360 load imb.: force 10.9% pme mesh/force 1.074 Step Time 43300000 86600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52405e+03 2.42058e+04 1.79208e+04 1.76387e+02 3.42497e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58436e+04 -2.16985e+03 -2.59403e+05 6.35878e+02 -1.44842e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46759e+04 -9.01659e+04 1.55975e+06 2.92657e+02 -3.82503e+02 Constr. rmsd 2.98496e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43300999 vol min/aver 0.365! load imb.: force 15.5% pme mesh/force 1.087 Step Time 43301000 86602.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50261e+03 2.43761e+04 1.77157e+04 1.82671e+02 3.39041e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59970e+04 -2.14199e+03 -2.59912e+05 6.74707e+02 -1.45215e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45225e+04 -9.06928e+04 1.55980e+06 2.91836e+02 -8.06180e+01 Constr. rmsd 2.96057e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43301999 vol min/aver 0.356! load imb.: force 13.4% pme mesh/force 1.016 Step Time 43302000 86604.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28810e+03 2.40571e+04 1.79777e+04 1.73187e+02 3.45340e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63318e+04 -2.17596e+03 -2.60550e+05 6.45153e+02 -1.45799e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50613e+04 -9.07378e+04 1.55999e+06 2.94720e+02 -1.21607e+02 Constr. rmsd 2.93186e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43302999 vol min/aver 0.372! load imb.: force 10.2% pme mesh/force 1.110 Step Time 43303000 86606.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43114e+03 2.41894e+04 1.78496e+04 2.32684e+02 3.42960e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62670e+04 -2.69791e+03 -2.59012e+05 5.92088e+02 -1.44719e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46052e+04 -9.01135e+04 1.56015e+06 2.92278e+02 -7.36641e+02 Constr. rmsd 2.91246e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43303999 vol min/aver 0.372! load imb.: force 11.0% pme mesh/force 1.089 Step Time 43304000 86608.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23936e+03 2.42785e+04 1.77831e+04 2.04654e+02 3.36564e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61184e+04 -2.50376e+03 -2.59909e+05 6.34029e+02 -1.45789e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57422e+04 -9.00469e+04 1.56010e+06 2.98364e+02 1.51202e+02 Constr. rmsd 3.04828e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43304999 vol min/aver 0.359! load imb.: force 11.2% pme mesh/force 1.036 Step Time 43305000 86610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40357e+03 2.39749e+04 1.77125e+04 1.86055e+02 3.50067e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61966e+04 -2.12806e+03 -2.59868e+05 6.42059e+02 -1.45379e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55817e+04 -8.97977e+04 1.56030e+06 2.97505e+02 4.76222e+02 Constr. rmsd 3.01685e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43305999 vol min/aver 0.359! load imb.: force 9.9% pme mesh/force 1.052 Step Time 43306000 86612.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38761e+03 2.45813e+04 1.79314e+04 2.25121e+02 3.46176e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61883e+04 -2.59595e+03 -2.58809e+05 5.76165e+02 -1.44054e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60482e+04 -8.80054e+04 1.56017e+06 3.00002e+02 5.25999e+02 Constr. rmsd 3.01008e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43306999 vol min/aver 0.335! load imb.: force 8.6% pme mesh/force 1.114 Step Time 43307000 86614.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46326e+03 2.48278e+04 1.75003e+04 1.48359e+02 3.35415e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61613e+04 -2.67360e+03 -2.58890e+05 6.27695e+02 -1.44480e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62828e+04 -8.81977e+04 1.56016e+06 3.01258e+02 2.83995e+02 Constr. rmsd 2.98045e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43307999 vol min/aver 0.355! load imb.: force 9.8% pme mesh/force 1.094 Step Time 43308000 86616.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36231e+03 2.38891e+04 1.79100e+04 1.63248e+02 3.53198e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62227e+04 -2.36900e+03 -2.59531e+05 6.21130e+02 -1.45199e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45280e+04 -9.06711e+04 1.56030e+06 2.91865e+02 4.31039e+02 Constr. rmsd 3.09850e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43308999 vol min/aver 0.333! load imb.: force 9.4% pme mesh/force 1.097 Step Time 43309000 86618.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58520e+03 2.36606e+04 1.76811e+04 2.02339e+02 3.39306e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62758e+04 -2.40924e+03 -2.59826e+05 6.10523e+02 -1.45826e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59087e+04 -8.99176e+04 1.56029e+06 2.99255e+02 -3.45457e+02 Constr. rmsd 3.03038e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43309999 vol min/aver 0.332! load imb.: force 10.8% pme mesh/force 1.037 Step Time 43310000 86620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52433e+03 2.47508e+04 1.77841e+04 1.89022e+02 3.47993e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59667e+04 -2.52280e+03 -2.59475e+05 6.50296e+02 -1.44653e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48418e+04 -8.98109e+04 1.56030e+06 2.93545e+02 -1.59324e+02 Constr. rmsd 2.99490e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43310999 vol min/aver 0.324! load imb.: force 11.2% pme mesh/force 1.085 Step Time 43311000 86622.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48057e+03 2.42020e+04 1.79831e+04 1.79561e+02 3.50478e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61409e+04 -2.35133e+03 -2.59341e+05 6.19508e+02 -1.44582e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47220e+04 -8.98595e+04 1.56038e+06 2.92903e+02 3.77324e+02 Constr. rmsd 2.92339e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43311999 vol min/aver 0.341! load imb.: force 9.8% pme mesh/force 1.065 Step Time 43312000 86624.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35608e+03 2.44489e+04 1.77339e+04 1.64395e+02 3.52933e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61073e+04 -1.96779e+03 -2.59099e+05 5.98029e+02 -1.44129e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51635e+04 -8.89654e+04 1.56033e+06 2.95267e+02 5.70351e+02 Constr. rmsd 3.00911e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43312999 vol min/aver 0.335! load imb.: force 11.9% pme mesh/force 1.088 Step Time 43313000 86626.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53457e+03 2.43369e+04 1.80100e+04 1.74273e+02 3.39607e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59603e+04 -2.56961e+03 -2.58860e+05 6.12348e+02 -1.44405e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53738e+04 -8.90317e+04 1.56039e+06 2.96392e+02 1.21200e+02 Constr. rmsd 3.18143e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43313999 vol min/aver 0.350! load imb.: force 10.3% pme mesh/force 1.091 Step Time 43314000 86628.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60985e+03 2.37748e+04 1.79246e+04 1.51983e+02 3.32425e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59729e+04 -2.65847e+03 -2.58865e+05 6.15176e+02 -1.45150e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46641e+04 -9.04861e+04 1.56037e+06 2.92594e+02 -4.38902e+02 Constr. rmsd 3.01718e-06 DD step 43314999 vol min/aver 0.311 load imb.: force 12.7% pme mesh/force 1.091 Step Time 43315000 86630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56780e+03 2.44385e+04 1.81055e+04 2.11679e+02 3.46729e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61479e+04 -2.01927e+03 -2.59850e+05 6.05734e+02 -1.44325e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49419e+04 -8.93833e+04 1.56045e+06 2.94081e+02 -3.79210e+02 Constr. rmsd 2.93316e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43315999 vol min/aver 0.325! load imb.: force 10.2% pme mesh/force 1.106 Step Time 43316000 86632.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33791e+03 2.41613e+04 1.79851e+04 1.86717e+02 3.52196e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62127e+04 -2.48218e+03 -2.59102e+05 5.86886e+02 -1.44591e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54769e+04 -8.91145e+04 1.56044e+06 2.96944e+02 -1.84910e+02 Constr. rmsd 2.99917e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43316999 vol min/aver 0.289! load imb.: force 9.4% pme mesh/force 1.049 Step Time 43317000 86634.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36414e+03 2.41982e+04 1.78356e+04 1.56421e+02 3.35817e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59919e+04 -2.08640e+03 -2.58794e+05 6.21789e+02 -1.44354e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60213e+04 -8.83326e+04 1.56051e+06 2.99858e+02 2.02142e+02 Constr. rmsd 3.06014e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43317999 vol min/aver 0.296! load imb.: force 13.2% pme mesh/force 1.088 Step Time 43318000 86636.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42066e+03 2.39923e+04 1.78611e+04 1.86186e+02 3.40745e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62446e+04 -2.63725e+03 -2.58487e+05 5.90752e+02 -1.44421e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52634e+04 -8.91577e+04 1.56044e+06 2.95802e+02 3.41854e+02 Constr. rmsd 3.12187e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43318999 vol min/aver 0.307! load imb.: force 11.3% pme mesh/force 1.050 Step Time 43319000 86638.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46863e+03 2.39991e+04 1.79537e+04 1.59398e+02 3.47525e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62096e+04 -2.83571e+03 -2.58689e+05 6.35863e+02 -1.44624e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54237e+04 -8.91999e+04 1.56045e+06 2.96659e+02 6.99042e+01 Constr. rmsd 2.96206e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43319999 vol min/aver 0.316! load imb.: force 10.0% pme mesh/force 1.090 Step Time 43320000 86640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69551e+03 2.41917e+04 1.78581e+04 1.73283e+02 3.35538e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63590e+04 -2.39142e+03 -2.59113e+05 6.06800e+02 -1.44265e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59614e+04 -8.83034e+04 1.56054e+06 2.99537e+02 -4.13348e+02 Constr. rmsd 3.08342e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43320999 vol min/aver 0.324! load imb.: force 10.1% pme mesh/force 1.082 Step Time 43321000 86642.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44384e+03 2.45784e+04 1.79555e+04 2.26101e+02 3.59308e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62806e+04 -2.43393e+03 -2.59194e+05 6.18632e+02 -1.43931e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54941e+04 -8.84373e+04 1.56050e+06 2.97036e+02 8.28623e+02 Constr. rmsd 3.10182e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43321999 vol min/aver 0.337! load imb.: force 13.0% pme mesh/force 1.116 Step Time 43322000 86644.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54055e+03 2.46175e+04 1.78536e+04 1.84299e+02 3.46112e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62162e+04 -2.70758e+03 -2.58921e+05 6.16845e+02 -1.44138e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51982e+04 -8.89399e+04 1.56046e+06 2.95453e+02 2.25391e+01 Constr. rmsd 2.93959e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43322999 vol min/aver 0.334! load imb.: force 11.7% pme mesh/force 1.120 Step Time 43323000 86646.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22075e+03 2.45195e+04 1.77401e+04 1.85124e+02 3.41074e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65003e+04 -2.19146e+03 -2.60023e+05 6.90037e+02 -1.44948e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44113e+04 -9.05369e+04 1.56068e+06 2.91241e+02 2.47492e+02 Constr. rmsd 2.89217e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43323999 vol min/aver 0.345! load imb.: force 13.0% pme mesh/force 1.080 Step Time 43324000 86648.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45460e+03 2.49544e+04 1.78271e+04 1.95010e+02 3.38401e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62792e+04 -2.23575e+03 -2.59100e+05 6.02153e+02 -1.43640e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50816e+04 -8.85581e+04 1.56080e+06 2.94828e+02 3.60242e+02 Constr. rmsd 2.93649e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43324999 vol min/aver 0.345! load imb.: force 13.9% pme mesh/force 1.093 Step Time 43325000 86650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58795e+03 2.49218e+04 1.79398e+04 1.68187e+02 3.50938e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64830e+04 -1.83312e+03 -2.59961e+05 5.88753e+02 -1.43595e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54022e+04 -8.81927e+04 1.56090e+06 2.96544e+02 4.36606e+02 Constr. rmsd 3.03831e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43325999 vol min/aver 0.362! load imb.: force 8.8% pme mesh/force 1.101 Step Time 43326000 86652.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70719e+03 2.46973e+04 1.78212e+04 2.06175e+02 3.49432e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62065e+04 -1.70623e+03 -2.59458e+05 6.35056e+02 -1.43396e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57519e+04 -8.76443e+04 1.56087e+06 2.98416e+02 2.54837e+02 Constr. rmsd 2.95977e-06 DD step 43326999 vol min/aver 0.367 load imb.: force 10.1% pme mesh/force 1.069 Step Time 43327000 86654.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46239e+03 2.46004e+04 1.80296e+04 1.80159e+02 3.41909e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60852e+04 -2.65291e+03 -2.58362e+05 6.87791e+02 -1.43551e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64456e+04 -8.71050e+04 1.56082e+06 3.02129e+02 -3.25177e+02 Constr. rmsd 3.06985e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43327999 vol min/aver 0.342! load imb.: force 9.4% pme mesh/force 1.115 Step Time 43328000 86656.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49336e+03 2.44813e+04 1.81420e+04 1.78265e+02 3.50187e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64536e+04 -1.79973e+03 -2.59255e+05 6.41216e+02 -1.43163e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58397e+04 -8.73230e+04 1.56080e+06 2.98886e+02 3.16738e+02 Constr. rmsd 3.04410e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43328999 vol min/aver 0.362! load imb.: force 10.1% pme mesh/force 1.101 Step Time 43329000 86658.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40617e+03 2.41896e+04 1.81535e+04 1.69285e+02 3.51921e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62257e+04 -2.52447e+03 -2.59014e+05 6.54471e+02 -1.44220e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59685e+04 -8.82517e+04 1.56104e+06 2.99576e+02 3.05475e+02 Constr. rmsd 3.08888e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43329999 vol min/aver 0.369! load imb.: force 9.2% pme mesh/force 1.079 Step Time 43330000 86660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41305e+03 2.42732e+04 1.80050e+04 2.30311e+02 3.40336e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62580e+04 -1.78181e+03 -2.60105e+05 6.03572e+02 -1.44700e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42984e+04 -9.04020e+04 1.56102e+06 2.90636e+02 -4.01110e+01 Constr. rmsd 3.01673e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43330999 vol min/aver 0.358! load imb.: force 11.9% pme mesh/force 1.088 Step Time 43331000 86662.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56781e+03 2.38285e+04 1.79895e+04 1.63428e+02 3.41502e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62961e+04 -1.71017e+03 -2.60568e+05 6.20291e+02 -1.45398e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42707e+04 -9.11269e+04 1.56116e+06 2.90488e+02 -9.65530e+01 Constr. rmsd 2.82981e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43331999 vol min/aver 0.327! load imb.: force 10.0% pme mesh/force 1.045 Step Time 43332000 86664.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47988e+03 2.40595e+04 1.81807e+04 1.89283e+02 3.45736e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60921e+04 -2.49672e+03 -2.59759e+05 6.00098e+02 -1.45196e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58092e+04 -8.93872e+04 1.56116e+06 2.98723e+02 -2.73275e+02 Constr. rmsd 3.03329e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43332999 vol min/aver 0.288! load imb.: force 13.3% pme mesh/force 1.096 Step Time 43333000 86666.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55907e+03 2.44693e+04 1.80429e+04 1.78275e+02 3.42412e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62157e+04 -2.19904e+03 -2.59213e+05 6.04310e+02 -1.43918e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51602e+04 -8.87581e+04 1.56125e+06 2.95249e+02 -2.09507e+02 Constr. rmsd 2.96332e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43333999 vol min/aver 0.277! load imb.: force 9.0% pme mesh/force 1.060 Step Time 43334000 86668.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60747e+03 2.41483e+04 1.78615e+04 2.29918e+02 3.51830e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63578e+04 -2.54444e+03 -2.58722e+05 6.04588e+02 -1.43938e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56412e+04 -8.82970e+04 1.56095e+06 2.97824e+02 -3.37177e+01 Constr. rmsd 3.02962e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43334999 vol min/aver 0.286! load imb.: force 12.8% pme mesh/force 1.064 Step Time 43335000 86670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46804e+03 2.45373e+04 1.80384e+04 1.80296e+02 3.56007e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60498e+04 -2.19633e+03 -2.58650e+05 6.60061e+02 -1.43353e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59409e+04 -8.74116e+04 1.56106e+06 2.99428e+02 -2.59956e+01 Constr. rmsd 2.93891e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43335999 vol min/aver 0.291! load imb.: force 9.0% pme mesh/force 1.077 Step Time 43336000 86672.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56634e+03 2.50502e+04 1.78247e+04 1.92165e+02 3.38167e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59727e+04 -2.61778e+03 -2.58556e+05 6.37276e+02 -1.43548e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51806e+04 -8.83677e+04 1.56121e+06 2.95358e+02 -2.66875e+02 Constr. rmsd 2.88852e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43336999 vol min/aver 0.290! load imb.: force 9.0% pme mesh/force 1.049 Step Time 43337000 86674.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.77708e+03 2.47129e+04 1.82204e+04 1.79786e+02 3.47322e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60984e+04 -2.81624e+03 -2.58103e+05 6.21923e+02 -1.42835e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58380e+04 -8.69972e+04 1.56132e+06 2.98877e+02 -2.07634e+01 Constr. rmsd 2.98339e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43337999 vol min/aver 0.303! load imb.: force 11.4% pme mesh/force 1.049 Step Time 43338000 86676.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54681e+03 2.45925e+04 1.81440e+04 2.13020e+02 3.43661e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59734e+04 -2.94481e+03 -2.58438e+05 6.75152e+02 -1.43801e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53193e+04 -8.84822e+04 1.56138e+06 2.96101e+02 -2.94788e+01 Constr. rmsd 3.07299e-06 DD step 43338999 vol min/aver 0.322 load imb.: force 11.5% pme mesh/force 1.120 Step Time 43339000 86678.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36270e+03 2.42671e+04 1.79911e+04 1.52704e+02 3.55529e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62917e+04 -2.81197e+03 -2.58795e+05 6.39376e+02 -1.44347e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45641e+04 -8.97830e+04 1.56130e+06 2.92058e+02 1.51866e+02 Constr. rmsd 3.04740e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43339999 vol min/aver 0.329! load imb.: force 11.5% pme mesh/force 1.098 Step Time 43340000 86680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27941e+03 2.43021e+04 1.79509e+04 1.95085e+02 3.48701e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62348e+04 -2.68544e+03 -2.59077e+05 6.70700e+02 -1.44642e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47021e+04 -8.99403e+04 1.56129e+06 2.92797e+02 7.35201e+01 Constr. rmsd 2.96998e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43340999 vol min/aver 0.353! load imb.: force 12.2% pme mesh/force 1.091 Step Time 43341000 86682.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45222e+03 2.43530e+04 1.80273e+04 1.86713e+02 3.57205e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61664e+04 -2.04832e+03 -2.59236e+05 6.50500e+02 -1.43876e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55137e+04 -8.83623e+04 1.56131e+06 2.97141e+02 5.95021e+02 Constr. rmsd 2.97738e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43341999 vol min/aver 0.356! load imb.: force 10.7% pme mesh/force 1.100 Step Time 43342000 86684.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50578e+03 2.43705e+04 1.79022e+04 1.76985e+02 3.48426e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61049e+04 -2.83140e+03 -2.58438e+05 6.00980e+02 -1.44124e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49636e+04 -8.91599e+04 1.56136e+06 2.94197e+02 1.29946e+02 Constr. rmsd 3.04606e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43342999 vol min/aver 0.348! load imb.: force 11.0% pme mesh/force 1.105 Step Time 43343000 86686.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51655e+03 2.40884e+04 1.80117e+04 1.52858e+02 3.38614e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59433e+04 -2.35679e+03 -2.59092e+05 6.10505e+02 -1.44739e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46913e+04 -9.00479e+04 1.56141e+06 2.92740e+02 -5.93695e+02 Constr. rmsd 2.91192e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43343999 vol min/aver 0.352! load imb.: force 12.6% pme mesh/force 1.054 Step Time 43344000 86688.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53976e+03 2.41328e+04 1.79145e+04 2.03262e+02 3.43355e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59668e+04 -2.29225e+03 -2.59471e+05 6.15458e+02 -1.44957e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48405e+04 -9.01170e+04 1.56147e+06 2.93538e+02 -2.52951e+02 Constr. rmsd 3.01226e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43344999 vol min/aver 0.329! load imb.: force 10.2% pme mesh/force 1.079 Step Time 43345000 86690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43277e+03 2.39495e+04 1.80459e+04 2.24455e+02 3.47720e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59839e+04 -2.44537e+03 -2.59143e+05 5.94174e+02 -1.44881e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48842e+04 -8.99964e+04 1.56144e+06 2.93772e+02 -1.10946e+02 Constr. rmsd 3.08993e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43345999 vol min/aver 0.368! load imb.: force 12.3% pme mesh/force 1.056 Step Time 43346000 86692.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54918e+03 2.44696e+04 1.80874e+04 1.68212e+02 3.40328e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61577e+04 -2.32363e+03 -2.59866e+05 6.02551e+02 -1.44752e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49347e+04 -8.98175e+04 1.56156e+06 2.94042e+02 -5.50092e+02 Constr. rmsd 2.96285e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43346999 vol min/aver 0.356! load imb.: force 10.2% pme mesh/force 1.055 Step Time 43347000 86694.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46092e+03 2.43784e+04 1.79248e+04 1.62469e+02 3.43954e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61954e+04 -2.60920e+03 -2.59264e+05 6.55856e+02 -1.44656e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47996e+04 -8.98562e+04 1.56156e+06 2.93319e+02 3.19374e+01 Constr. rmsd 3.03079e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43347999 vol min/aver 0.361! load imb.: force 11.3% pme mesh/force 1.078 Step Time 43348000 86696.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33273e+03 2.40275e+04 1.79515e+04 1.89117e+02 3.39114e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63003e+04 -2.06006e+03 -2.59955e+05 6.01409e+02 -1.45221e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51286e+04 -9.00927e+04 1.56158e+06 2.95080e+02 -2.63944e+02 Constr. rmsd 3.04239e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43348999 vol min/aver 0.361! load imb.: force 11.5% pme mesh/force 1.100 Step Time 43349000 86698.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28393e+03 2.40536e+04 1.79393e+04 1.62718e+02 3.62572e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62187e+04 -2.30636e+03 -2.59153e+05 6.65276e+02 -1.44510e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50704e+04 -8.94396e+04 1.56172e+06 2.94769e+02 7.00163e+02 Constr. rmsd 3.06211e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43349999 vol min/aver 0.368! load imb.: force 12.8% pme mesh/force 1.049 Step Time 43350000 86700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56730e+03 2.44834e+04 1.81525e+04 1.94835e+02 3.35029e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60425e+04 -1.75568e+03 -2.59394e+05 6.07839e+02 -1.43751e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54678e+04 -8.82830e+04 1.56182e+06 2.96895e+02 4.86454e+00 Constr. rmsd 3.06811e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43350999 vol min/aver 0.378! load imb.: force 12.3% pme mesh/force 1.066 Step Time 43351000 86702.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53510e+03 2.42001e+04 1.79538e+04 1.65208e+02 3.50394e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63034e+04 -1.85601e+03 -2.59595e+05 6.14169e+02 -1.44175e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54040e+04 -8.87710e+04 1.56172e+06 2.96554e+02 3.92989e+01 Constr. rmsd 2.96901e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43351999 vol min/aver 0.358! load imb.: force 13.3% pme mesh/force 1.094 Step Time 43352000 86704.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54918e+03 2.42154e+04 1.78975e+04 1.84926e+02 3.52663e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60952e+04 -2.50201e+03 -2.58654e+05 6.32416e+02 -1.44055e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55770e+04 -8.84778e+04 1.56191e+06 2.97480e+02 2.38954e+01 Constr. rmsd 3.01175e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43352999 vol min/aver 0.382! load imb.: force 10.4% pme mesh/force 1.075 Step Time 43353000 86706.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34526e+03 2.43049e+04 1.78341e+04 1.85189e+02 3.51000e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63359e+04 -2.89382e+03 -2.58567e+05 5.73574e+02 -1.44372e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52187e+04 -8.91530e+04 1.56185e+06 2.95562e+02 1.01944e+02 Constr. rmsd 3.03564e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43353999 vol min/aver 0.326! load imb.: force 13.9% pme mesh/force 1.101 Step Time 43354000 86708.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42910e+03 2.46394e+04 1.78134e+04 2.04758e+02 3.49059e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61887e+04 -2.41154e+03 -2.59196e+05 6.63604e+02 -1.44178e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48425e+04 -8.93354e+04 1.56175e+06 2.93549e+02 -9.43510e+01 Constr. rmsd 3.10498e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43354999 vol min/aver 0.316! load imb.: force 10.6% pme mesh/force 1.062 Step Time 43355000 86710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65287e+03 2.41965e+04 1.79645e+04 1.98472e+02 3.57184e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63891e+04 -2.49970e+03 -2.58956e+05 6.15110e+02 -1.43868e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53604e+04 -8.85072e+04 1.56194e+06 2.96320e+02 1.52053e+02 Constr. rmsd 3.07867e-06 DD step 43355999 vol min/aver 0.353 load imb.: force 9.8% pme mesh/force 1.080 Step Time 43356000 86712.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53111e+03 2.42678e+04 1.80657e+04 2.04500e+02 3.53149e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65674e+04 -2.71296e+03 -2.59473e+05 6.30098e+02 -1.44388e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52150e+04 -8.91733e+04 1.56200e+06 2.95542e+02 3.88217e+01 Constr. rmsd 2.98705e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43356999 vol min/aver 0.351! load imb.: force 9.2% pme mesh/force 1.078 Step Time 43357000 86714.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53468e+03 2.45511e+04 1.80475e+04 2.10709e+02 3.45552e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60163e+04 -1.94870e+03 -2.59632e+05 5.97617e+02 -1.44168e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58418e+04 -8.83259e+04 1.56190e+06 2.98897e+02 2.36689e+01 Constr. rmsd 3.18604e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43357999 vol min/aver 0.346! load imb.: force 11.8% pme mesh/force 1.094 Step Time 43358000 86716.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60216e+03 2.41210e+04 1.79332e+04 1.83416e+02 3.50668e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61735e+04 -2.03743e+03 -2.58942e+05 6.27653e+02 -1.43832e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60788e+04 -8.77532e+04 1.56199e+06 3.00166e+02 1.46672e+02 Constr. rmsd 3.04953e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43358999 vol min/aver 0.332! load imb.: force 10.0% pme mesh/force 1.117 Step Time 43359000 86718.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42075e+03 2.39666e+04 1.81435e+04 1.67756e+02 3.53436e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62388e+04 -2.96567e+03 -2.58401e+05 6.50072e+02 -1.44245e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49206e+04 -8.93247e+04 1.56190e+06 2.93967e+02 -8.60776e+01 Constr. rmsd 3.05526e-06 DD step 43359999 vol min/aver 0.353 load imb.: force 11.9% pme mesh/force 1.036 Step Time 43360000 86720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38535e+03 2.40954e+04 1.80848e+04 1.64761e+02 3.44647e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63066e+04 -2.01040e+03 -2.59473e+05 6.08030e+02 -1.44392e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53502e+04 -8.90413e+04 1.56185e+06 2.96266e+02 -2.44103e+02 Constr. rmsd 2.97061e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43360999 vol min/aver 0.355! load imb.: force 13.9% pme mesh/force 1.036 Step Time 43361000 86722.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41303e+03 2.39122e+04 1.78756e+04 1.45001e+02 3.56935e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62568e+04 -2.48197e+03 -2.59259e+05 6.31581e+02 -1.44938e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48246e+04 -9.01133e+04 1.56206e+06 2.93453e+02 3.62060e+02 Constr. rmsd 2.93160e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43361999 vol min/aver 0.363! load imb.: force 9.1% pme mesh/force 1.093 Step Time 43362000 86724.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47992e+03 2.43549e+04 1.80910e+04 1.77841e+02 3.58206e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60541e+04 -2.16640e+03 -2.58961e+05 6.51397e+02 -1.43737e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55336e+04 -8.82030e+04 1.56215e+06 2.97248e+02 7.75279e+02 Constr. rmsd 3.02566e-06 DD step 43362999 vol min/aver 0.363 load imb.: force 10.9% pme mesh/force 1.037 Step Time 43363000 86726.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54130e+03 2.43275e+04 1.80345e+04 1.85559e+02 3.47595e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60047e+04 -2.44222e+03 -2.57970e+05 6.39392e+02 -1.43203e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59858e+04 -8.72177e+04 1.56209e+06 2.99668e+02 1.03414e+02 Constr. rmsd 3.08313e-06 DD step 43363999 vol min/aver 0.340 load imb.: force 10.5% pme mesh/force 1.118 Step Time 43364000 86728.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41044e+03 2.45026e+04 1.78104e+04 2.08264e+02 3.48161e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63247e+04 -2.65258e+03 -2.58835e+05 5.92355e+02 -1.44157e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54185e+04 -8.87386e+04 1.56210e+06 2.96632e+02 -3.17379e+02 Constr. rmsd 3.08536e-06 DD step 43364999 vol min/aver 0.332 load imb.: force 9.9% pme mesh/force 1.090 Step Time 43365000 86730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69187e+03 2.42860e+04 1.79058e+04 1.67993e+02 3.43499e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61444e+04 -2.56088e+03 -2.58948e+05 6.09491e+02 -1.44268e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45813e+04 -8.96872e+04 1.56223e+06 2.92151e+02 -5.11189e+02 Constr. rmsd 2.83682e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43365999 vol min/aver 0.346! load imb.: force 10.9% pme mesh/force 1.068 Step Time 43366000 86732.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62696e+03 2.42453e+04 1.79458e+04 2.16629e+02 3.35082e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61559e+04 -2.36423e+03 -2.58931e+05 6.42423e+02 -1.44112e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51763e+04 -8.89355e+04 1.56234e+06 2.95335e+02 7.35599e+01 Constr. rmsd 3.04306e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43366999 vol min/aver 0.344! load imb.: force 10.4% pme mesh/force 1.121 Step Time 43367000 86734.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36720e+03 2.41024e+04 1.79810e+04 1.89738e+02 3.50485e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61249e+04 -1.84534e+03 -2.60145e+05 6.23658e+02 -1.45096e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43018e+04 -9.07947e+04 1.56246e+06 2.90654e+02 6.99384e+02 Constr. rmsd 2.96403e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43367999 vol min/aver 0.332! load imb.: force 11.8% pme mesh/force 1.097 Step Time 43368000 86736.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53915e+03 2.43514e+04 1.77693e+04 1.58118e+02 3.52473e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59761e+04 -2.30612e+03 -2.58852e+05 6.30214e+02 -1.44209e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51355e+04 -8.90736e+04 1.56241e+06 2.95117e+02 1.93047e+02 Constr. rmsd 2.91008e-06 DD step 43368999 vol min/aver 0.336 load imb.: force 9.1% pme mesh/force 1.105 Step Time 43369000 86738.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63866e+03 2.41813e+04 1.78825e+04 1.84900e+02 3.42549e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61739e+04 -2.24854e+03 -2.59415e+05 6.33922e+02 -1.44543e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47410e+04 -8.98022e+04 1.56249e+06 2.93005e+02 -5.94677e+01 Constr. rmsd 2.87430e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43369999 vol min/aver 0.338! load imb.: force 10.9% pme mesh/force 1.062 Step Time 43370000 86740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36901e+03 2.41599e+04 1.80475e+04 1.77895e+02 3.46585e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63140e+04 -2.69337e+03 -2.59725e+05 6.11694e+02 -1.45273e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42353e+04 -9.10374e+04 1.56252e+06 2.90298e+02 -2.46640e+02 Constr. rmsd 2.93481e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43370999 vol min/aver 0.365! load imb.: force 11.4% pme mesh/force 1.114 Step Time 43371000 86742.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55848e+03 2.46416e+04 1.80354e+04 1.92438e+02 3.44744e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60257e+04 -2.56729e+03 -2.59129e+05 6.29985e+02 -1.44166e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43590e+04 -8.98066e+04 1.56260e+06 2.90961e+02 -2.73722e+01 Constr. rmsd 2.85057e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43371999 vol min/aver 0.339! load imb.: force 10.6% pme mesh/force 1.100 Step Time 43372000 86744.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43886e+03 2.38997e+04 1.78657e+04 1.80956e+02 3.47501e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62578e+04 -1.62094e+03 -2.59803e+05 6.32604e+02 -1.44673e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46559e+04 -9.00175e+04 1.56253e+06 2.92550e+02 2.06909e+02 Constr. rmsd 3.08371e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43372999 vol min/aver 0.360! load imb.: force 10.0% pme mesh/force 1.105 Step Time 43373000 86746.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31602e+03 2.45616e+04 1.79553e+04 1.74193e+02 3.39451e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57726e+04 -1.82011e+03 -2.59308e+05 6.40478e+02 -1.44314e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63123e+04 -8.80013e+04 1.56253e+06 3.01416e+02 2.64463e+02 Constr. rmsd 3.13942e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43373999 vol min/aver 0.355! load imb.: force 11.3% pme mesh/force 1.104 Step Time 43374000 86748.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40954e+03 2.45832e+04 1.80978e+04 1.96497e+02 3.48021e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60196e+04 -2.26968e+03 -2.59319e+05 6.53007e+02 -1.44149e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60544e+04 -8.80947e+04 1.56263e+06 3.00035e+02 1.70520e+02 Constr. rmsd 3.21885e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43374999 vol min/aver 0.341! load imb.: force 9.3% pme mesh/force 1.105 Step Time 43375000 86750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58679e+03 2.44260e+04 1.79214e+04 1.78775e+02 3.34705e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58553e+04 -2.74692e+03 -2.58665e+05 6.24857e+02 -1.44472e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43963e+04 -9.00758e+04 1.56278e+06 2.91160e+02 -1.10773e+02 Constr. rmsd 2.88577e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43375999 vol min/aver 0.343! load imb.: force 13.9% pme mesh/force 1.075 Step Time 43376000 86752.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45759e+03 2.40578e+04 1.78341e+04 1.86859e+02 3.56811e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60875e+04 -2.08515e+03 -2.60035e+05 6.32587e+02 -1.45296e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49577e+04 -9.03384e+04 1.56275e+06 2.94165e+02 2.68920e+02 Constr. rmsd 2.92779e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43376999 vol min/aver 0.326! load imb.: force 11.1% pme mesh/force 1.107 Step Time 43377000 86754.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38909e+03 2.41154e+04 1.79587e+04 1.78478e+02 3.40037e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61955e+04 -2.69227e+03 -2.59225e+05 6.53021e+02 -1.45027e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49995e+04 -9.00273e+04 1.56290e+06 2.94389e+02 -1.06095e+02 Constr. rmsd 2.94342e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43377999 vol min/aver 0.354! load imb.: force 11.8% pme mesh/force 1.090 Step Time 43378000 86756.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62239e+03 2.43643e+04 1.81662e+04 1.82025e+02 3.44089e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58959e+04 -2.67933e+03 -2.58590e+05 6.21234e+02 -1.43976e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55869e+04 -8.83895e+04 1.56300e+06 2.97533e+02 -3.85225e+02 Constr. rmsd 3.07400e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43378999 vol min/aver 0.353! load imb.: force 9.6% pme mesh/force 1.088 Step Time 43379000 86758.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48281e+03 2.42755e+04 1.79326e+04 1.79346e+02 3.46234e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58817e+04 -2.93663e+03 -2.58499e+05 6.27781e+02 -1.44593e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47127e+04 -8.98805e+04 1.56302e+06 2.92854e+02 -1.38915e+02 Constr. rmsd 2.94899e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43379999 vol min/aver 0.360! load imb.: force 9.2% pme mesh/force 1.097 Step Time 43380000 86760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50882e+03 2.40787e+04 1.80530e+04 1.77829e+02 3.53431e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59292e+04 -2.22074e+03 -2.59371e+05 6.73032e+02 -1.44637e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62420e+04 -8.83949e+04 1.56295e+06 3.01040e+02 3.67169e+02 Constr. rmsd 3.00230e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43380999 vol min/aver 0.350! load imb.: force 9.6% pme mesh/force 1.054 Step Time 43381000 86762.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56433e+03 2.42322e+04 1.80528e+04 1.95300e+02 3.42763e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59003e+04 -2.19616e+03 -2.59187e+05 5.92677e+02 -1.44418e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53936e+04 -8.90242e+04 1.56308e+06 2.96498e+02 6.52247e+00 Constr. rmsd 3.02113e-06 DD step 43381999 vol min/aver 0.369 load imb.: force 8.7% pme mesh/force 1.077 Step Time 43382000 86764.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51690e+03 2.42530e+04 1.79335e+04 1.80621e+02 3.45391e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62536e+04 -2.02249e+03 -2.59569e+05 6.27042e+02 -1.44373e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48740e+04 -8.94993e+04 1.56307e+06 2.93717e+02 3.23726e+02 Constr. rmsd 3.05639e-06 DD step 43382999 vol min/aver 0.374 load imb.: force 9.6% pme mesh/force 1.104 Step Time 43383000 86766.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36573e+03 2.44458e+04 1.77740e+04 2.14696e+02 3.46332e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61667e+04 -2.64277e+03 -2.59148e+05 5.90856e+02 -1.44770e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46101e+04 -9.01594e+04 1.56311e+06 2.92304e+02 -2.05777e+01 Constr. rmsd 2.86635e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43383999 vol min/aver 0.351! load imb.: force 12.2% pme mesh/force 1.061 Step Time 43384000 86768.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43597e+03 2.39146e+04 1.79104e+04 2.04065e+02 3.47237e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62487e+04 -2.38605e+03 -2.59861e+05 6.42996e+02 -1.45418e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50781e+04 -9.03395e+04 1.56318e+06 2.94810e+02 3.06175e+02 Constr. rmsd 2.91057e-06 DD step 43384999 vol min/aver 0.365 load imb.: force 16.2% pme mesh/force 1.036 Step Time 43385000 86770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43232e+03 2.46606e+04 1.79563e+04 2.06486e+02 3.43469e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60768e+04 -1.99516e+03 -2.59509e+05 6.27606e+02 -1.44110e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52783e+04 -8.88314e+04 1.56315e+06 2.95881e+02 7.97931e+02 Constr. rmsd 2.86154e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43385999 vol min/aver 0.377! load imb.: force 10.6% pme mesh/force 1.080 Step Time 43386000 86772.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59264e+03 2.43197e+04 1.80200e+04 2.02513e+02 3.47039e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62069e+04 -2.19543e+03 -2.59208e+05 6.26971e+02 -1.43964e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56050e+04 -8.83590e+04 1.56304e+06 2.97630e+02 6.57318e+01 Constr. rmsd 2.96833e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43386999 vol min/aver 0.353! load imb.: force 11.3% pme mesh/force 1.090 Step Time 43387000 86774.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50041e+03 2.42782e+04 1.80591e+04 1.53289e+02 3.43208e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59929e+04 -2.69094e+03 -2.58559e+05 6.43441e+02 -1.44191e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50021e+04 -8.91885e+04 1.56309e+06 2.94403e+02 -4.11125e+02 Constr. rmsd 3.12401e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43387999 vol min/aver 0.356! load imb.: force 10.9% pme mesh/force 1.087 Step Time 43388000 86776.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50691e+03 2.41159e+04 1.81285e+04 2.10946e+02 3.50202e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60164e+04 -2.44219e+03 -2.59073e+05 6.27571e+02 -1.44407e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54150e+04 -8.89920e+04 1.56305e+06 2.96613e+02 -1.98729e+02 Constr. rmsd 3.12143e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43388999 vol min/aver 0.360! load imb.: force 8.9% pme mesh/force 1.064 Step Time 43389000 86778.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49224e+03 2.41194e+04 1.79291e+04 1.81110e+02 3.54330e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61159e+04 -1.82105e+03 -2.59421e+05 6.45641e+02 -1.44216e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55445e+04 -8.86714e+04 1.56319e+06 2.97306e+02 3.70836e+02 Constr. rmsd 3.00964e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43389999 vol min/aver 0.376! load imb.: force 9.8% pme mesh/force 1.081 Step Time 43390000 86780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67011e+03 2.41589e+04 1.80655e+04 1.62194e+02 3.37273e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60303e+04 -2.71657e+03 -2.58508e+05 5.96239e+02 -1.44169e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56906e+04 -8.84784e+04 1.56324e+06 2.98088e+02 -3.34248e+02 Constr. rmsd 3.10465e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43390999 vol min/aver 0.359! load imb.: force 12.7% pme mesh/force 1.077 Step Time 43391000 86782.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51369e+03 2.43000e+04 1.79801e+04 1.66189e+02 3.45012e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57793e+04 -1.95808e+03 -2.59681e+05 6.44966e+02 -1.44804e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55998e+04 -8.92045e+04 1.56331e+06 2.97602e+02 8.89874e+01 Constr. rmsd 2.98343e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43391999 vol min/aver 0.364! load imb.: force 11.8% pme mesh/force 1.094 Step Time 43392000 86784.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50380e+03 2.42716e+04 1.78597e+04 1.48758e+02 3.44588e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60317e+04 -2.97573e+03 -2.57852e+05 6.30892e+02 -1.43936e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57703e+04 -8.81656e+04 1.56316e+06 2.98515e+02 3.03595e+02 Constr. rmsd 3.17333e-06 DD step 43392999 vol min/aver 0.347 load imb.: force 10.8% pme mesh/force 1.052 Step Time 43393000 86786.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37279e+03 2.38894e+04 1.78597e+04 1.72908e+02 3.44596e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59991e+04 -1.89194e+03 -2.59620e+05 6.21849e+02 -1.45150e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48712e+04 -9.02789e+04 1.56324e+06 2.93702e+02 1.83321e+02 Constr. rmsd 3.04515e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43393999 vol min/aver 0.342! load imb.: force 13.1% pme mesh/force 1.081 Step Time 43394000 86788.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24876e+03 2.39845e+04 1.79529e+04 1.62583e+02 3.47477e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60541e+04 -2.75446e+03 -2.58642e+05 6.48600e+02 -1.44870e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49293e+04 -8.99408e+04 1.56325e+06 2.94013e+02 -4.94146e+02 Constr. rmsd 2.84479e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43394999 vol min/aver 0.337! load imb.: force 10.0% pme mesh/force 1.049 Step Time 43395000 86790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56418e+03 2.39890e+04 1.79052e+04 1.85286e+02 3.32599e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60475e+04 -2.15701e+03 -2.59422e+05 6.07400e+02 -1.44955e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50985e+04 -8.98563e+04 1.56360e+06 2.94919e+02 -2.81535e+02 Constr. rmsd 2.89170e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43395999 vol min/aver 0.351! load imb.: force 11.8% pme mesh/force 1.080 Step Time 43396000 86792.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37575e+03 2.41580e+04 1.78077e+04 1.85278e+02 3.42050e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60668e+04 -2.30434e+03 -2.59905e+05 6.01460e+02 -1.45594e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58543e+04 -8.97397e+04 1.56372e+06 2.98964e+02 1.84829e+02 Constr. rmsd 2.97165e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43396999 vol min/aver 0.362! load imb.: force 8.7% pme mesh/force 1.080 Step Time 43397000 86794.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38059e+03 2.45425e+04 1.79098e+04 1.80851e+02 3.44221e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59434e+04 -2.41584e+03 -2.59322e+05 6.86001e+02 -1.44652e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53759e+04 -8.92765e+04 1.56384e+06 2.96403e+02 8.94448e+00 Constr. rmsd 2.99133e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43397999 vol min/aver 0.357! load imb.: force 12.0% pme mesh/force 1.108 Step Time 43398000 86796.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43653e+03 2.41038e+04 1.77640e+04 1.57694e+02 3.52104e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60729e+04 -2.21531e+03 -2.60330e+05 6.21565e+02 -1.45868e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55267e+04 -9.03414e+04 1.56371e+06 2.97211e+02 3.01165e+02 Constr. rmsd 2.90907e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43398999 vol min/aver 0.355! load imb.: force 9.5% pme mesh/force 1.104 Step Time 43399000 86798.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44255e+03 2.41965e+04 1.79786e+04 1.74492e+02 3.42938e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56303e+04 -2.15940e+03 -2.59162e+05 6.18270e+02 -1.44852e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53749e+04 -8.94766e+04 1.56370e+06 2.96398e+02 -1.61963e+02 Constr. rmsd 3.03604e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43399999 vol min/aver 0.368! load imb.: force 8.6% pme mesh/force 1.087 Step Time 43400000 86800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48432e+03 2.41593e+04 1.77775e+04 1.60579e+02 3.52689e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60000e+04 -2.19398e+03 -2.59316e+05 5.77673e+02 -1.44824e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47408e+04 -9.00829e+04 1.56381e+06 2.93004e+02 6.73305e+01 Constr. rmsd 3.04537e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43400999 vol min/aver 0.356! load imb.: force 8.8% pme mesh/force 1.087 Step Time 43401000 86802.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44203e+03 2.44832e+04 1.80572e+04 2.04664e+02 3.47571e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58974e+04 -2.58096e+03 -2.58564e+05 5.68524e+02 -1.44017e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52487e+04 -8.87679e+04 1.56374e+06 2.95723e+02 7.70359e+02 Constr. rmsd 3.07167e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43401999 vol min/aver 0.356! load imb.: force 8.5% pme mesh/force 1.100 Step Time 43402000 86804.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51996e+03 2.44411e+04 1.78748e+04 2.12659e+02 3.39151e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59506e+04 -2.46706e+03 -2.59143e+05 6.24017e+02 -1.44596e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51623e+04 -8.94332e+04 1.56376e+06 2.95260e+02 2.30205e+02 Constr. rmsd 2.98044e-06 DD step 43402999 vol min/aver 0.339 load imb.: force 10.1% pme mesh/force 1.073 Step Time 43403000 86806.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47382e+03 2.46746e+04 1.78518e+04 1.82969e+02 3.54109e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58234e+04 -3.00496e+03 -2.57914e+05 5.97977e+02 -1.43774e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53168e+04 -8.84569e+04 1.56393e+06 2.96087e+02 1.53653e+02 Constr. rmsd 3.02215e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43403999 vol min/aver 0.354! load imb.: force 9.1% pme mesh/force 1.105 Step Time 43404000 86808.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47708e+03 2.45441e+04 1.78577e+04 1.87455e+02 3.44379e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58198e+04 -2.13595e+03 -2.59398e+05 5.98973e+02 -1.44605e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45228e+04 -9.00826e+04 1.56390e+06 2.91837e+02 2.43703e+02 Constr. rmsd 2.88549e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43404999 vol min/aver 0.355! load imb.: force 19.4% pme mesh/force 1.027 Step Time 43405000 86810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50686e+03 2.45446e+04 1.78973e+04 2.19994e+02 3.45810e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59435e+04 -3.44415e+03 -2.57765e+05 6.25335e+02 -1.44014e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53294e+04 -8.86842e+04 1.56384e+06 2.96155e+02 -2.25973e+02 Constr. rmsd 2.97393e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43405999 vol min/aver 0.368! load imb.: force 12.4% pme mesh/force 1.066 Step Time 43406000 86812.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36930e+03 2.45800e+04 1.80381e+04 2.33817e+02 3.35873e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59742e+04 -3.11861e+03 -2.58115e+05 6.56265e+02 -1.44023e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54539e+04 -8.85692e+04 1.56394e+06 2.96821e+02 -1.94509e+02 Constr. rmsd 3.03227e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43406999 vol min/aver 0.360! load imb.: force 15.8% pme mesh/force 1.081 Step Time 43407000 86814.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47598e+03 2.43456e+04 1.79469e+04 1.73598e+02 3.52896e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59485e+04 -3.06390e+03 -2.58654e+05 6.13807e+02 -1.44684e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53882e+04 -8.92960e+04 1.56415e+06 2.96470e+02 2.42317e+02 Constr. rmsd 3.01038e-06 DD step 43407999 vol min/aver 0.344 load imb.: force 10.4% pme mesh/force 1.078 Step Time 43408000 86816.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53886e+03 2.44350e+04 1.79483e+04 2.11331e+02 3.31663e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57421e+04 -2.11455e+03 -2.59056e+05 6.29168e+02 -1.44349e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60407e+04 -8.83086e+04 1.56419e+06 2.99962e+02 -1.08369e+01 Constr. rmsd 3.09423e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43408999 vol min/aver 0.354! load imb.: force 9.2% pme mesh/force 1.121 Step Time 43409000 86818.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49924e+03 2.45348e+04 1.80288e+04 1.80891e+02 3.42590e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58437e+04 -2.18589e+03 -2.59602e+05 6.45711e+02 -1.44629e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51992e+04 -8.94300e+04 1.56407e+06 2.95458e+02 3.58026e+02 Constr. rmsd 3.00573e-06 DD step 43409999 vol min/aver 0.369 load imb.: force 12.3% pme mesh/force 1.089 Step Time 43410000 86820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55525e+03 2.43227e+04 1.80580e+04 1.78410e+02 3.56606e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61045e+04 -2.93273e+03 -2.58493e+05 5.79362e+02 -1.44061e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47880e+04 -8.92734e+04 1.56410e+06 2.93257e+02 -1.42769e+02 Constr. rmsd 2.99632e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43410999 vol min/aver 0.342! load imb.: force 9.8% pme mesh/force 1.101 Step Time 43411000 86822.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52016e+03 2.43376e+04 1.79558e+04 1.78562e+02 3.49701e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60782e+04 -2.10420e+03 -2.59264e+05 6.56499e+02 -1.44145e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54588e+04 -8.86859e+04 1.56404e+06 2.96848e+02 3.95760e+02 Constr. rmsd 2.92424e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43411999 vol min/aver 0.356! load imb.: force 10.0% pme mesh/force 1.134 Step Time 43412000 86824.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46877e+03 2.45346e+04 1.77459e+04 2.04823e+02 3.47371e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57839e+04 -1.52700e+03 -2.59835e+05 6.48440e+02 -1.44502e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56010e+04 -8.89008e+04 1.56406e+06 2.97609e+02 5.24892e+02 Constr. rmsd 2.90351e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43412999 vol min/aver 0.364! load imb.: force 9.3% pme mesh/force 1.104 Step Time 43413000 86826.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42031e+03 2.42397e+04 1.78124e+04 2.25917e+02 3.39534e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59300e+04 -2.38354e+03 -2.59293e+05 6.34055e+02 -1.45019e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53508e+04 -8.96678e+04 1.56413e+06 2.96269e+02 -2.25392e+02 Constr. rmsd 2.93075e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43413999 vol min/aver 0.366! load imb.: force 12.7% pme mesh/force 1.064 Step Time 43414000 86828.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.80936e+03 2.40666e+04 1.78978e+04 1.98334e+02 3.44692e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57242e+04 -2.18241e+03 -2.58457e+05 6.71656e+02 -1.43825e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53283e+04 -8.84967e+04 1.56401e+06 2.96149e+02 6.21029e+01 Constr. rmsd 2.93911e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43414999 vol min/aver 0.359! load imb.: force 13.1% pme mesh/force 1.083 Step Time 43415000 86830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41914e+03 2.44935e+04 1.77832e+04 1.45473e+02 3.48404e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59515e+04 -2.01349e+03 -2.59331e+05 6.75059e+02 -1.44392e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53862e+04 -8.90059e+04 1.56397e+06 2.96459e+02 6.09154e+01 Constr. rmsd 2.97888e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43415999 vol min/aver 0.366! load imb.: force 8.6% pme mesh/force 1.105 Step Time 43416000 86832.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57596e+03 2.44207e+04 1.77580e+04 1.93660e+02 3.46997e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57755e+04 -2.34915e+03 -2.58697e+05 6.69378e+02 -1.44183e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52799e+04 -8.89035e+04 1.56415e+06 2.95890e+02 -6.09327e+01 Constr. rmsd 3.08332e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43416999 vol min/aver 0.365! load imb.: force 9.2% pme mesh/force 1.079 Step Time 43417000 86834.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36891e+03 2.44479e+04 1.77618e+04 2.00346e+02 3.30383e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58877e+04 -2.13526e+03 -2.58901e+05 6.49405e+02 -1.44416e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53498e+04 -8.90661e+04 1.56419e+06 2.96264e+02 -1.10589e+02 Constr. rmsd 3.11739e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43417999 vol min/aver 0.363! load imb.: force 10.9% pme mesh/force 1.060 Step Time 43418000 86836.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53429e+03 2.44678e+04 1.78168e+04 2.05780e+02 3.32634e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57762e+04 -2.16080e+03 -2.58854e+05 6.00733e+02 -1.44287e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58795e+04 -8.84075e+04 1.56431e+06 2.99099e+02 2.94677e+02 Constr. rmsd 2.97176e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43418999 vol min/aver 0.339! load imb.: force 11.1% pme mesh/force 1.049 Step Time 43419000 86838.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42888e+03 2.41901e+04 1.79097e+04 1.85105e+02 3.50699e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59545e+04 -1.93908e+03 -2.59080e+05 6.15270e+02 -1.44229e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53788e+04 -8.88501e+04 1.56442e+06 2.96419e+02 3.04105e+02 Constr. rmsd 2.99531e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43419999 vol min/aver 0.350! load imb.: force 10.5% pme mesh/force 1.052 Step Time 43420000 86840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52250e+03 2.44015e+04 1.81032e+04 2.04314e+02 3.31216e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57685e+04 -2.27989e+03 -2.58603e+05 5.90812e+02 -1.43980e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53069e+04 -8.86732e+04 1.56434e+06 2.96034e+02 -4.71744e+02 Constr. rmsd 2.97661e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43420999 vol min/aver 0.364! load imb.: force 9.1% pme mesh/force 1.078 Step Time 43421000 86842.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51469e+03 2.46085e+04 1.78020e+04 1.83288e+02 3.51076e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58388e+04 -2.80424e+03 -2.58561e+05 6.70959e+02 -1.44237e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52183e+04 -8.90183e+04 1.56430e+06 2.95560e+02 -4.49897e+01 Constr. rmsd 3.10021e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43421999 vol min/aver 0.371! load imb.: force 12.3% pme mesh/force 1.131 Step Time 43422000 86844.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25835e+03 2.40959e+04 1.78314e+04 2.14965e+02 3.59666e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61097e+04 -2.37767e+03 -2.59200e+05 6.40632e+02 -1.44830e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52839e+04 -8.95466e+04 1.56437e+06 2.95911e+02 1.08280e+02 Constr. rmsd 3.08342e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43422999 vol min/aver 0.357! load imb.: force 14.2% pme mesh/force 1.062 Step Time 43423000 86846.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34885e+03 2.41395e+04 1.80148e+04 1.73475e+02 3.60622e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59474e+04 -2.68912e+03 -2.58685e+05 6.28086e+02 -1.44516e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56591e+04 -8.88568e+04 1.56437e+06 2.97920e+02 4.99814e+01 Constr. rmsd 3.00346e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43423999 vol min/aver 0.371! load imb.: force 10.1% pme mesh/force 1.060 Step Time 43424000 86848.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57157e+03 2.47914e+04 1.80244e+04 1.54032e+02 3.45826e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58415e+04 -2.54092e+03 -2.58597e+05 6.40580e+02 -1.43656e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52001e+04 -8.84563e+04 1.56468e+06 2.95463e+02 -1.49568e+02 Constr. rmsd 2.93444e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43424999 vol min/aver 0.344! load imb.: force 9.8% pme mesh/force 1.070 Step Time 43425000 86850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53592e+03 2.43982e+04 1.78908e+04 2.11969e+02 3.33467e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58756e+04 -3.14089e+03 -2.57997e+05 6.40613e+02 -1.44250e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63260e+04 -8.79237e+04 1.56463e+06 3.01489e+02 -1.92457e+02 Constr. rmsd 3.06436e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43425999 vol min/aver 0.353! load imb.: force 11.3% pme mesh/force 1.045 Step Time 43426000 86852.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41710e+03 2.46962e+04 1.78390e+04 2.02527e+02 3.39253e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59337e+04 -1.93471e+03 -2.59766e+05 6.59960e+02 -1.44560e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58868e+04 -8.86731e+04 1.56477e+06 2.99138e+02 5.33696e+01 Constr. rmsd 2.94272e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43426999 vol min/aver 0.373! load imb.: force 9.2% pme mesh/force 1.099 Step Time 43427000 86854.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44428e+03 2.40661e+04 1.78851e+04 1.74330e+02 3.49093e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57833e+04 -2.28817e+03 -2.59371e+05 6.21183e+02 -1.45193e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50842e+04 -9.01093e+04 1.56486e+06 2.94842e+02 1.74816e+01 Constr. rmsd 2.87211e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43427999 vol min/aver 0.365! load imb.: force 10.6% pme mesh/force 1.099 Step Time 43428000 86856.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42789e+03 2.40624e+04 1.79334e+04 1.69379e+02 3.51410e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57504e+04 -2.56250e+03 -2.60080e+05 5.89047e+02 -1.46196e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47797e+04 -9.14165e+04 1.56489e+06 2.93212e+02 2.58042e+01 Constr. rmsd 2.94889e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43428999 vol min/aver 0.367! load imb.: force 10.3% pme mesh/force 1.056 Step Time 43429000 86858.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37414e+03 2.43244e+04 1.80688e+04 1.87447e+02 3.38764e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55751e+04 -2.23026e+03 -2.59971e+05 5.98978e+02 -1.45685e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50953e+04 -9.05896e+04 1.56475e+06 2.94902e+02 -2.92491e+01 Constr. rmsd 3.02949e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43429999 vol min/aver 0.366! load imb.: force 10.0% pme mesh/force 1.093 Step Time 43430000 86860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42754e+03 2.38216e+04 1.79443e+04 1.89987e+02 3.46108e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60153e+04 -2.50875e+03 -2.59751e+05 5.86994e+02 -1.45813e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52106e+04 -9.06023e+04 1.56483e+06 2.95519e+02 4.34099e+02 Constr. rmsd 2.94604e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43430999 vol min/aver 0.338! load imb.: force 10.3% pme mesh/force 1.102 Step Time 43431000 86862.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52732e+03 2.44491e+04 1.78418e+04 1.91594e+02 3.39885e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59106e+04 -1.85184e+03 -2.60299e+05 5.98799e+02 -1.45232e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51249e+04 -9.01075e+04 1.56485e+06 2.95060e+02 -3.32283e+02 Constr. rmsd 3.04202e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43431999 vol min/aver 0.351! load imb.: force 10.6% pme mesh/force 1.101 Step Time 43432000 86864.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55620e+03 2.43680e+04 1.78455e+04 1.84049e+02 3.37408e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59368e+04 -2.14931e+03 -2.59804e+05 6.33517e+02 -1.45055e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50948e+04 -8.99605e+04 1.56486e+06 2.94899e+02 2.92428e+01 Constr. rmsd 2.96078e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43432999 vol min/aver 0.350! load imb.: force 9.6% pme mesh/force 1.082 Step Time 43433000 86866.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41393e+03 2.44277e+04 1.78909e+04 1.94062e+02 3.55225e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58646e+04 -2.97979e+03 -2.58614e+05 6.11247e+02 -1.44639e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51518e+04 -8.94871e+04 1.56493e+06 2.95204e+02 -3.91456e+02 Constr. rmsd 3.09517e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43433999 vol min/aver 0.339! load imb.: force 9.8% pme mesh/force 1.085 Step Time 43434000 86868.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50613e+03 2.40345e+04 1.77608e+04 1.85634e+02 3.47697e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61123e+04 -2.25337e+03 -2.59292e+05 6.29528e+02 -1.44839e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54524e+04 -8.93867e+04 1.56501e+06 2.96813e+02 1.69761e+02 Constr. rmsd 3.10578e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43434999 vol min/aver 0.379! load imb.: force 15.6% pme mesh/force 1.097 Step Time 43435000 86870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57280e+03 2.41003e+04 1.79618e+04 2.01238e+02 3.41622e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58419e+04 -2.78759e+03 -2.58393e+05 5.73404e+02 -1.44513e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51869e+04 -8.93265e+04 1.56512e+06 2.95392e+02 -2.56181e+02 Constr. rmsd 2.97345e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43435999 vol min/aver 0.354! load imb.: force 10.6% pme mesh/force 1.075 Step Time 43436000 86872.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40122e+03 2.45472e+04 1.80488e+04 2.08176e+02 3.39667e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56110e+04 -1.93581e+03 -2.59729e+05 6.54192e+02 -1.44797e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46385e+04 -9.01586e+04 1.56516e+06 2.92457e+02 1.58242e+02 Constr. rmsd 3.02476e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43436999 vol min/aver 0.356! load imb.: force 10.6% pme mesh/force 1.046 Step Time 43437000 86874.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55324e+03 2.39725e+04 1.79791e+04 2.00134e+02 3.51428e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57913e+04 -2.15477e+03 -2.59274e+05 6.27088e+02 -1.44791e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51644e+04 -8.96265e+04 1.56515e+06 2.95272e+02 5.34659e+02 Constr. rmsd 3.09147e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43437999 vol min/aver 0.349! load imb.: force 12.6% pme mesh/force 1.065 Step Time 43438000 86876.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46083e+03 2.44471e+04 1.78978e+04 1.94327e+02 3.43183e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57235e+04 -2.59128e+03 -2.58575e+05 6.58498e+02 -1.44352e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48517e+04 -8.95007e+04 1.56510e+06 2.93598e+02 -5.87595e+01 Constr. rmsd 3.06510e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43438999 vol min/aver 0.357! load imb.: force 10.8% pme mesh/force 1.080 Step Time 43439000 86878.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43892e+03 2.44921e+04 1.80181e+04 1.76527e+02 3.40379e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57266e+04 -2.26640e+03 -2.59005e+05 6.49096e+02 -1.44366e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54328e+04 -8.89336e+04 1.56508e+06 2.96708e+02 -3.25238e+02 Constr. rmsd 3.02132e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43439999 vol min/aver 0.355! load imb.: force 11.1% pme mesh/force 1.114 Step Time 43440000 86880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47805e+03 2.43734e+04 1.80477e+04 2.19786e+02 3.47496e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57801e+04 -2.94889e+03 -2.58454e+05 5.92419e+02 -1.44436e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51342e+04 -8.93017e+04 1.56502e+06 2.95110e+02 -3.48827e+02 Constr. rmsd 2.93396e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43440999 vol min/aver 0.310! load imb.: force 12.2% pme mesh/force 1.091 Step Time 43441000 86882.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46744e+03 2.44860e+04 1.79727e+04 2.18371e+02 3.47321e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59187e+04 -2.63285e+03 -2.59103e+05 6.10453e+02 -1.44589e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45424e+04 -9.00466e+04 1.56542e+06 2.91942e+02 -3.93350e+01 Constr. rmsd 2.79357e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43441999 vol min/aver 0.313! load imb.: force 9.0% pme mesh/force 1.087 Step Time 43442000 86884.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31325e+03 2.43947e+04 1.79630e+04 2.69538e+02 3.46849e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59329e+04 -2.23935e+03 -2.59703e+05 6.10757e+02 -1.44989e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50460e+04 -8.99433e+04 1.56554e+06 2.94638e+02 1.06686e+02 Constr. rmsd 2.98743e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43442999 vol min/aver 0.317! load imb.: force 8.9% pme mesh/force 1.083 Step Time 43443000 86886.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27899e+03 2.43494e+04 1.78844e+04 1.82179e+02 3.40983e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58895e+04 -3.16054e+03 -2.58591e+05 6.38925e+02 -1.45118e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50607e+04 -9.00575e+04 1.56547e+06 2.94716e+02 -7.34321e+01 Constr. rmsd 2.98523e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43443999 vol min/aver 0.322! load imb.: force 8.3% pme mesh/force 1.079 Step Time 43444000 86888.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58185e+03 2.43198e+04 1.79593e+04 1.70960e+02 3.39105e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62287e+04 -2.71297e+03 -2.58938e+05 5.99778e+02 -1.44399e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52813e+04 -8.91180e+04 1.56536e+06 2.95898e+02 -1.55742e+01 Constr. rmsd 3.10539e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43444999 vol min/aver 0.331! load imb.: force 10.9% pme mesh/force 1.107 Step Time 43445000 86890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54937e+03 2.45319e+04 1.80052e+04 1.65451e+02 3.45521e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63038e+04 -2.68282e+03 -2.59482e+05 6.51605e+02 -1.44502e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54062e+04 -8.90959e+04 1.56553e+06 2.96566e+02 -3.20878e+02 Constr. rmsd 2.91692e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43445999 vol min/aver 0.314! load imb.: force 10.0% pme mesh/force 1.119 Step Time 43446000 86892.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51068e+03 2.47966e+04 1.79248e+04 1.81371e+02 3.45841e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60952e+04 -2.18988e+03 -2.58955e+05 6.78576e+02 -1.43499e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54065e+04 -8.80928e+04 1.56553e+06 2.96567e+02 2.40339e+02 Constr. rmsd 3.03242e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43446999 vol min/aver 0.302! load imb.: force 9.8% pme mesh/force 1.109 Step Time 43447000 86894.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.75598e+03 2.40877e+04 1.80137e+04 1.77700e+02 3.54027e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61315e+04 -2.17095e+03 -2.59180e+05 6.17239e+02 -1.44026e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51779e+04 -8.88486e+04 1.56551e+06 2.95344e+02 1.67656e+02 Constr. rmsd 2.98254e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43447999 vol min/aver 0.299! load imb.: force 10.0% pme mesh/force 1.100 Step Time 43448000 86896.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48649e+03 2.43639e+04 1.78454e+04 2.07933e+02 3.47589e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61311e+04 -2.56451e+03 -2.59258e+05 6.74212e+02 -1.44637e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48570e+04 -8.97804e+04 1.56557e+06 2.93626e+02 7.32310e+02 Constr. rmsd 3.03110e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43448999 vol min/aver 0.335! load imb.: force 11.4% pme mesh/force 1.118 Step Time 43449000 86898.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40809e+03 2.46607e+04 1.76725e+04 1.97101e+02 3.28906e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60038e+04 -2.95851e+03 -2.58239e+05 5.89253e+02 -1.44377e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55363e+04 -8.88408e+04 1.56541e+06 2.97262e+02 3.00775e+01 Constr. rmsd 3.02131e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43449999 vol min/aver 0.316! load imb.: force 10.3% pme mesh/force 1.111 Step Time 43450000 86900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45504e+03 2.45122e+04 1.78309e+04 1.91185e+02 3.43111e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62715e+04 -2.80202e+03 -2.58912e+05 6.34522e+02 -1.44387e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58058e+04 -8.85814e+04 1.56555e+06 2.98705e+02 4.43001e+01 Constr. rmsd 2.97245e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43450999 vol min/aver 0.305! load imb.: force 10.3% pme mesh/force 1.068 Step Time 43451000 86902.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56307e+03 2.42838e+04 1.76357e+04 1.86209e+02 3.42946e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59848e+04 -2.14456e+03 -2.59420e+05 6.16681e+02 -1.44864e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53403e+04 -8.95240e+04 1.56574e+06 2.96213e+02 5.55360e+02 Constr. rmsd 2.89533e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43451999 vol min/aver 0.310! load imb.: force 11.6% pme mesh/force 1.106 Step Time 43452000 86904.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50063e+03 2.46510e+04 1.79755e+04 1.54118e+02 3.35943e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58847e+04 -2.62411e+03 -2.59046e+05 6.16607e+02 -1.44528e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54979e+04 -8.90298e+04 1.56566e+06 2.97057e+02 5.69727e+01 Constr. rmsd 2.93119e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43452999 vol min/aver 0.306! load imb.: force 11.1% pme mesh/force 1.067 Step Time 43453000 86906.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43440e+03 2.44088e+04 1.79468e+04 1.95617e+02 3.49168e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60518e+04 -2.49317e+03 -2.59601e+05 6.01227e+02 -1.44964e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53557e+04 -8.96086e+04 1.56573e+06 2.96296e+02 -3.55954e+01 Constr. rmsd 3.22769e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43453999 vol min/aver 0.298! load imb.: force 13.1% pme mesh/force 1.087 Step Time 43454000 86908.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47802e+03 2.41992e+04 1.79833e+04 1.76934e+02 3.43617e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60900e+04 -1.90536e+03 -2.60549e+05 6.32521e+02 -1.45458e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44765e+04 -9.09813e+04 1.56591e+06 2.91589e+02 -1.76709e+02 Constr. rmsd 2.87403e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43454999 vol min/aver 0.327! load imb.: force 10.0% pme mesh/force 1.085 Step Time 43455000 86910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63427e+03 2.41768e+04 1.81121e+04 1.82798e+02 3.46194e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60993e+04 -2.15841e+03 -2.59655e+05 6.34124e+02 -1.44512e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51612e+04 -8.93507e+04 1.56574e+06 2.95254e+02 -1.13623e+02 Constr. rmsd 3.10713e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43455999 vol min/aver 0.338! load imb.: force 12.1% pme mesh/force 1.079 Step Time 43456000 86912.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41341e+03 2.42925e+04 1.79592e+04 1.70031e+02 3.33820e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59726e+04 -2.17654e+03 -2.59675e+05 6.05048e+02 -1.45101e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50930e+04 -9.00077e+04 1.56580e+06 2.94889e+02 3.19521e+02 Constr. rmsd 3.01236e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43456999 vol min/aver 0.331! load imb.: force 13.6% pme mesh/force 1.087 Step Time 43457000 86914.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54381e+03 2.43473e+04 1.80787e+04 1.87521e+02 3.34122e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58118e+04 -1.99215e+03 -2.59245e+05 5.79507e+02 -1.44347e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51105e+04 -8.92368e+04 1.56584e+06 2.94983e+02 -9.41854e+01 Constr. rmsd 3.02281e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43457999 vol min/aver 0.339! load imb.: force 10.8% pme mesh/force 1.095 Step Time 43458000 86916.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62271e+03 2.45337e+04 1.79693e+04 2.34808e+02 3.39586e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57728e+04 -2.55532e+03 -2.58846e+05 5.90109e+02 -1.44282e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50841e+04 -8.91982e+04 1.56582e+06 2.94842e+02 3.87472e+01 Constr. rmsd 2.79851e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43458999 vol min/aver 0.328! load imb.: force 11.3% pme mesh/force 1.098 Step Time 43459000 86918.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59901e+03 2.40078e+04 1.80103e+04 1.57581e+02 3.39352e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60468e+04 -1.99721e+03 -2.59007e+05 5.88683e+02 -1.44200e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57518e+04 -8.84486e+04 1.56588e+06 2.98416e+02 2.17472e+02 Constr. rmsd 3.09533e-06 DD step 43459999 vol min/aver 0.317 load imb.: force 7.7% pme mesh/force 1.112 Step Time 43460000 86920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42541e+03 2.40264e+04 1.79167e+04 2.19819e+02 3.36260e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60823e+04 -2.15423e+03 -2.59325e+05 6.21364e+02 -1.44825e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52877e+04 -8.95373e+04 1.56580e+06 2.95932e+02 -3.49446e+01 Constr. rmsd 2.94834e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43460999 vol min/aver 0.344! load imb.: force 12.8% pme mesh/force 1.064 Step Time 43461000 86922.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48035e+03 2.39987e+04 1.77500e+04 1.86356e+02 3.41373e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62723e+04 -2.70040e+03 -2.59303e+05 6.33573e+02 -1.45268e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52229e+04 -9.00451e+04 1.56581e+06 2.95585e+02 -2.11563e+02 Constr. rmsd 2.95236e-06 DD step 43461999 vol min/aver 0.349 load imb.: force 10.4% pme mesh/force 1.066 Step Time 43462000 86924.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40615e+03 2.43000e+04 1.78916e+04 2.13760e+02 3.46287e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60123e+04 -2.39389e+03 -2.59679e+05 6.02025e+02 -1.45184e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47780e+04 -9.04057e+04 1.56605e+06 2.93203e+02 -1.74396e+02 Constr. rmsd 2.98792e-06 DD step 43462999 vol min/aver 0.341 load imb.: force 9.6% pme mesh/force 1.040 Step Time 43463000 86926.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25853e+03 2.40329e+04 1.78634e+04 1.63227e+02 3.44262e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63072e+04 -2.33719e+03 -2.59627e+05 6.38252e+02 -1.45258e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47859e+04 -9.04725e+04 1.56604e+06 2.93245e+02 -6.87811e+01 Constr. rmsd 2.98143e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43463999 vol min/aver 0.334! load imb.: force 7.5% pme mesh/force 1.059 Step Time 43464000 86928.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41184e+03 2.40926e+04 1.79182e+04 1.73684e+02 3.38564e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61335e+04 -2.47919e+03 -2.59039e+05 6.14814e+02 -1.44788e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51640e+04 -8.96242e+04 1.56602e+06 2.95269e+02 -7.66373e+01 Constr. rmsd 3.06982e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43464999 vol min/aver 0.339! load imb.: force 8.7% pme mesh/force 1.070 Step Time 43465000 86930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37633e+03 2.44862e+04 1.79245e+04 1.97902e+02 3.39841e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62151e+04 -2.35193e+03 -2.59106e+05 6.06447e+02 -1.44253e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48278e+04 -8.94251e+04 1.56611e+06 2.93470e+02 -7.88250e+01 Constr. rmsd 2.99439e-06 DD step 43465999 vol min/aver 0.349 load imb.: force 15.5% pme mesh/force 1.043 Step Time 43466000 86932.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28576e+03 2.44138e+04 1.80540e+04 1.56517e+02 3.33562e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62708e+04 -2.66847e+03 -2.59249e+05 5.95994e+02 -1.44805e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48801e+04 -8.99246e+04 1.56615e+06 2.93750e+02 -2.41521e+01 Constr. rmsd 2.85044e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43466999 vol min/aver 0.337! load imb.: force 12.3% pme mesh/force 1.037 Step Time 43467000 86934.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52313e+03 2.42353e+04 1.77779e+04 1.41207e+02 3.37275e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65530e+04 -2.46626e+03 -2.59511e+05 6.25166e+02 -1.44749e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55908e+04 -8.91578e+04 1.56606e+06 2.97554e+02 -1.20034e+02 Constr. rmsd 3.08174e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43467999 vol min/aver 0.337! load imb.: force 11.8% pme mesh/force 1.041 Step Time 43468000 86936.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46638e+03 2.39698e+04 1.80074e+04 2.11123e+02 3.36783e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63026e+04 -2.33345e+03 -2.59674e+05 6.24876e+02 -1.45057e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49440e+04 -9.01132e+04 1.56608e+06 2.94092e+02 -5.63493e+02 Constr. rmsd 2.98014e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43468999 vol min/aver 0.339! load imb.: force 13.4% pme mesh/force 1.109 Step Time 43469000 86938.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49703e+03 2.39709e+04 1.79262e+04 1.73423e+02 3.39922e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62545e+04 -2.20123e+03 -2.59638e+05 6.08273e+02 -1.45010e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43878e+04 -9.06225e+04 1.56626e+06 2.91115e+02 -1.88338e+02 Constr. rmsd 2.88870e-06 DD step 43469999 vol min/aver 0.341 load imb.: force 10.1% pme mesh/force 1.098 Step Time 43470000 86940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31140e+03 2.43375e+04 1.78778e+04 1.79910e+02 3.38567e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60690e+04 -1.53900e+03 -2.60372e+05 6.39175e+02 -1.45111e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50032e+04 -9.01076e+04 1.56619e+06 2.94409e+02 4.98447e+02 Constr. rmsd 3.01065e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43470999 vol min/aver 0.371! load imb.: force 10.2% pme mesh/force 1.091 Step Time 43471000 86942.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44833e+03 2.38863e+04 1.79315e+04 1.90368e+02 3.48803e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61523e+04 -3.35515e+03 -2.58910e+05 6.36940e+02 -1.45531e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49214e+04 -9.06100e+04 1.56619e+06 2.93971e+02 -3.51744e+02 Constr. rmsd 3.01269e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43471999 vol min/aver 0.367! load imb.: force 9.4% pme mesh/force 1.069 Step Time 43472000 86944.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51504e+03 2.43259e+04 1.79441e+04 1.60469e+02 3.47316e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63653e+04 -3.49861e+03 -2.57819e+05 6.25075e+02 -1.43908e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51980e+04 -8.87102e+04 1.56610e+06 2.95452e+02 -7.09867e+01 Constr. rmsd 3.08631e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43472999 vol min/aver 0.347! load imb.: force 10.3% pme mesh/force 1.088 Step Time 43473000 86946.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50234e+03 2.44710e+04 1.78380e+04 1.96288e+02 3.46642e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62471e+04 -2.58156e+03 -2.58609e+05 6.29228e+02 -1.43840e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55531e+04 -8.82868e+04 1.56617e+06 2.97352e+02 -5.37355e+01 Constr. rmsd 2.98742e-06 DD step 43473999 vol min/aver 0.350 load imb.: force 9.0% pme mesh/force 1.068 Step Time 43474000 86948.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53100e+03 2.40536e+04 1.77984e+04 2.04525e+02 3.34760e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63203e+04 -2.78793e+03 -2.58493e+05 6.27298e+02 -1.44398e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54216e+04 -8.89767e+04 1.56617e+06 2.96648e+02 -2.99899e+02 Constr. rmsd 3.00134e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43474999 vol min/aver 0.343! load imb.: force 9.9% pme mesh/force 1.058 Step Time 43475000 86950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46445e+03 2.42660e+04 1.80946e+04 2.18251e+02 3.45194e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64132e+04 -2.41156e+03 -2.59197e+05 6.46584e+02 -1.44053e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54241e+04 -8.86292e+04 1.56624e+06 2.96661e+02 4.61268e+01 Constr. rmsd 2.98227e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43475999 vol min/aver 0.337! load imb.: force 9.5% pme mesh/force 1.040 Step Time 43476000 86952.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54049e+03 2.46342e+04 1.80610e+04 1.67662e+02 3.48710e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64319e+04 -2.64164e+03 -2.58438e+05 6.71148e+02 -1.43086e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55396e+04 -8.75465e+04 1.56633e+06 2.97280e+02 -3.60124e+02 Constr. rmsd 2.97639e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43476999 vol min/aver 0.351! load imb.: force 12.1% pme mesh/force 1.075 Step Time 43477000 86954.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54013e+03 2.42528e+04 1.80505e+04 1.72377e+02 3.46541e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63098e+04 -1.64724e+03 -2.59300e+05 6.37812e+02 -1.43518e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58903e+04 -8.76280e+04 1.56638e+06 2.99157e+02 1.78209e+02 Constr. rmsd 3.05225e-06 DD step 43477999 vol min/aver 0.341 load imb.: force 9.2% pme mesh/force 1.105 Step Time 43478000 86956.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44122e+03 2.46529e+04 1.78845e+04 1.91065e+02 3.43675e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63150e+04 -1.60569e+03 -2.59180e+05 6.79103e+02 -1.43185e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52878e+04 -8.78974e+04 1.56629e+06 2.95932e+02 2.11395e+02 Constr. rmsd 2.95353e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43478999 vol min/aver 0.319! load imb.: force 10.4% pme mesh/force 1.065 Step Time 43479000 86958.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51574e+03 2.45378e+04 1.80609e+04 1.90182e+02 3.48032e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62168e+04 -2.20498e+03 -2.58668e+05 6.06785e+02 -1.43265e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48775e+04 -8.83872e+04 1.56631e+06 2.93736e+02 -1.52440e+02 Constr. rmsd 3.03470e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43479999 vol min/aver 0.311! load imb.: force 8.8% pme mesh/force 1.093 Step Time 43480000 86960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29168e+03 2.46975e+04 1.77983e+04 1.63768e+02 3.38454e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62956e+04 -2.93387e+03 -2.58788e+05 6.34542e+02 -1.44456e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56924e+04 -8.87636e+04 1.56627e+06 2.98098e+02 -7.27655e+02 Constr. rmsd 3.04119e-06 DD step 43480999 vol min/aver 0.326 load imb.: force 12.5% pme mesh/force 1.089 Step Time 43481000 86962.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46573e+03 2.44067e+04 1.78821e+04 1.84199e+02 3.49020e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62087e+04 -1.33412e+03 -2.60083e+05 6.31735e+02 -1.44148e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55175e+04 -8.86301e+04 1.56647e+06 2.97161e+02 4.20036e+02 Constr. rmsd 2.97705e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43481999 vol min/aver 0.315! load imb.: force 10.4% pme mesh/force 1.107 Step Time 43482000 86964.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50803e+03 2.41784e+04 1.77569e+04 1.69485e+02 3.40356e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65392e+04 -2.34232e+03 -2.59168e+05 5.97828e+02 -1.44357e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52723e+04 -8.90849e+04 1.56648e+06 2.95849e+02 1.66851e+02 Constr. rmsd 2.88951e-06 DD step 43482999 vol min/aver 0.316 load imb.: force 9.4% pme mesh/force 1.101 Step Time 43483000 86966.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37429e+03 2.44940e+04 1.81443e+04 1.94190e+02 3.45636e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61456e+04 -2.11176e+03 -2.59719e+05 6.33052e+02 -1.44389e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53956e+04 -8.89936e+04 1.56658e+06 2.96509e+02 6.10074e+01 Constr. rmsd 2.93737e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43483999 vol min/aver 0.317! load imb.: force 9.7% pme mesh/force 1.087 Step Time 43484000 86968.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52591e+03 2.38483e+04 1.79614e+04 1.76254e+02 3.38683e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63975e+04 -2.34983e+03 -2.59316e+05 6.19481e+02 -1.44750e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55779e+04 -8.91724e+04 1.56666e+06 2.97485e+02 -4.14072e+02 Constr. rmsd 3.06094e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43484999 vol min/aver 0.313! load imb.: force 13.3% pme mesh/force 1.079 Step Time 43485000 86970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39877e+03 2.42134e+04 1.79633e+04 2.02405e+02 3.44143e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63488e+04 -2.36086e+03 -2.59247e+05 6.34493e+02 -1.44406e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51401e+04 -8.92655e+04 1.56677e+06 2.95142e+02 1.93691e+01 Constr. rmsd 2.98499e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43485999 vol min/aver 0.293! load imb.: force 11.6% pme mesh/force 1.106 Step Time 43486000 86972.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50343e+03 2.39964e+04 1.78848e+04 2.06582e+02 3.45713e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62348e+04 -2.61673e+03 -2.58399e+05 6.10499e+02 -1.44123e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51441e+04 -8.89785e+04 1.56687e+06 2.95163e+02 2.66554e+02 Constr. rmsd 3.07972e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43486999 vol min/aver 0.295! load imb.: force 13.4% pme mesh/force 1.075 Step Time 43487000 86974.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51951e+03 2.38485e+04 1.77368e+04 1.47997e+02 3.46722e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63600e+04 -3.29391e+03 -2.58052e+05 6.12778e+02 -1.44653e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49807e+04 -8.96724e+04 1.56684e+06 2.94288e+02 -3.95827e+02 Constr. rmsd 3.15190e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43487999 vol min/aver 0.304! load imb.: force 10.1% pme mesh/force 1.088 Step Time 43488000 86976.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58645e+03 2.46245e+04 1.77977e+04 1.80721e+02 3.38433e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61689e+04 -1.94032e+03 -2.59316e+05 6.29941e+02 -1.43884e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52967e+04 -8.85869e+04 1.56688e+06 2.95980e+02 2.09623e+02 Constr. rmsd 2.86911e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43488999 vol min/aver 0.310! load imb.: force 12.3% pme mesh/force 1.108 Step Time 43489000 86978.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46561e+03 2.47337e+04 1.78321e+04 1.63877e+02 3.29766e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60859e+04 -2.08533e+03 -2.59346e+05 6.03033e+02 -1.44249e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54385e+04 -8.88109e+04 1.56686e+06 2.96739e+02 -7.50993e+01 Constr. rmsd 2.99076e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43489999 vol min/aver 0.318! load imb.: force 10.7% pme mesh/force 1.126 Step Time 43490000 86980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46335e+03 2.42221e+04 1.79267e+04 1.61535e+02 3.45093e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63697e+04 -2.56313e+03 -2.59156e+05 6.36474e+02 -1.44488e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55526e+04 -8.89357e+04 1.56675e+06 2.97349e+02 -2.57003e+02 Constr. rmsd 2.98386e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43490999 vol min/aver 0.317! load imb.: force 10.1% pme mesh/force 1.098 Step Time 43491000 86982.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56809e+03 2.43280e+04 1.78901e+04 2.04266e+02 3.43704e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63495e+04 -3.03680e+03 -2.58670e+05 6.73940e+02 -1.44255e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54275e+04 -8.88279e+04 1.56685e+06 2.96680e+02 6.64899e+01 Constr. rmsd 2.96239e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43491999 vol min/aver 0.318! load imb.: force 10.7% pme mesh/force 1.117 Step Time 43492000 86984.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49718e+03 2.40972e+04 1.80462e+04 1.74075e+02 3.43327e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61530e+04 -2.27108e+03 -2.58675e+05 6.14893e+02 -1.43930e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46986e+04 -8.92318e+04 1.56694e+06 2.92778e+02 -3.12748e+02 Constr. rmsd 2.87900e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43492999 vol min/aver 0.295! load imb.: force 10.3% pme mesh/force 1.098 Step Time 43493000 86986.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48308e+03 2.43520e+04 1.79200e+04 1.72479e+02 3.49119e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62754e+04 -2.32503e+03 -2.58977e+05 6.22559e+02 -1.43985e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50444e+04 -8.89405e+04 1.56705e+06 2.94629e+02 -1.23681e+02 Constr. rmsd 2.96602e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43493999 vol min/aver 0.303! load imb.: force 10.9% pme mesh/force 1.105 Step Time 43494000 86988.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59805e+03 2.42959e+04 1.76698e+04 2.37458e+02 3.45794e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60972e+04 -1.94670e+03 -2.59694e+05 6.01980e+02 -1.44683e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57947e+04 -8.88878e+04 1.56698e+06 2.98645e+02 -6.62320e+01 Constr. rmsd 2.97722e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43494999 vol min/aver 0.287! load imb.: force 10.4% pme mesh/force 1.097 Step Time 43495000 86990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46140e+03 2.46711e+04 1.79618e+04 2.32156e+02 3.40670e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60801e+04 -2.17516e+03 -2.59905e+05 6.42252e+02 -1.44625e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51067e+04 -8.95178e+04 1.56714e+06 2.94963e+02 1.08477e+02 Constr. rmsd 3.05707e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43495999 vol min/aver 0.304! load imb.: force 11.8% pme mesh/force 1.095 Step Time 43496000 86992.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44287e+03 2.41538e+04 1.77502e+04 2.08633e+02 3.38929e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61081e+04 -2.99419e+03 -2.58825e+05 6.80790e+02 -1.45086e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53270e+04 -8.97590e+04 1.56709e+06 2.96142e+02 -3.63917e+02 Constr. rmsd 3.07887e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43496999 vol min/aver 0.304! load imb.: force 13.7% pme mesh/force 1.099 Step Time 43497000 86994.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65015e+03 2.47391e+04 1.78850e+04 1.89747e+02 3.33196e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59674e+04 -3.22567e+03 -2.58206e+05 6.16403e+02 -1.44052e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54425e+04 -8.86091e+04 1.56705e+06 2.96760e+02 -7.27020e+02 Constr. rmsd 3.04865e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43497999 vol min/aver 0.318! load imb.: force 10.0% pme mesh/force 1.053 Step Time 43498000 86996.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56515e+03 2.45259e+04 1.79820e+04 1.70076e+02 3.39592e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62044e+04 -2.23518e+03 -2.58642e+05 6.14539e+02 -1.43419e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57784e+04 -8.76407e+04 1.56701e+06 2.98558e+02 -3.71278e+02 Constr. rmsd 2.98232e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43498999 vol min/aver 0.305! load imb.: force 13.3% pme mesh/force 1.071 Step Time 43499000 86998.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45370e+03 2.44760e+04 1.78063e+04 2.13850e+02 3.47996e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64577e+04 -2.20700e+03 -2.59062e+05 6.31717e+02 -1.43750e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56864e+04 -8.80636e+04 1.56698e+06 2.98065e+02 -5.25125e+02 Constr. rmsd 3.03262e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43499999 vol min/aver 0.297! load imb.: force 9.4% pme mesh/force 1.121 Step Time 43500000 87000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45105e+03 2.43127e+04 1.78158e+04 1.93260e+02 3.49182e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62625e+04 -1.51279e+03 -2.60125e+05 6.39334e+02 -1.44471e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61660e+04 -8.83054e+04 1.56704e+06 3.00633e+02 -1.48489e+01 Constr. rmsd 2.97095e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43500999 vol min/aver 0.297! load imb.: force 8.9% pme mesh/force 1.074 Step Time 43501000 87002.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49166e+03 2.42130e+04 1.76749e+04 1.61443e+02 3.40910e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61114e+04 -2.35830e+03 -2.58981e+05 6.26867e+02 -1.44651e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58413e+04 -8.88093e+04 1.56714e+06 2.98895e+02 2.68841e+02 Constr. rmsd 3.16638e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43501999 vol min/aver 0.291! load imb.: force 11.0% pme mesh/force 1.121 Step Time 43502000 87004.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25223e+03 2.37347e+04 1.80276e+04 1.88100e+02 3.51026e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62265e+04 -2.44039e+03 -2.58872e+05 6.69594e+02 -1.44703e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54391e+04 -8.92643e+04 1.56717e+06 2.96742e+02 -1.39345e+02 Constr. rmsd 3.01635e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43502999 vol min/aver 0.286! load imb.: force 9.4% pme mesh/force 1.086 Step Time 43503000 87006.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52782e+03 2.45614e+04 1.79280e+04 1.70095e+02 3.38744e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59918e+04 -2.00610e+03 -2.59215e+05 6.18392e+02 -1.44036e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51763e+04 -8.88594e+04 1.56732e+06 2.95335e+02 -3.19197e+01 Constr. rmsd 2.96296e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43503999 vol min/aver 0.287! load imb.: force 13.1% pme mesh/force 1.069 Step Time 43504000 87008.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50822e+03 2.45459e+04 1.78115e+04 1.77774e+02 3.47502e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61665e+04 -2.23621e+03 -2.58548e+05 6.58346e+02 -1.43441e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51885e+04 -8.82526e+04 1.56720e+06 2.95401e+02 -7.58569e+01 Constr. rmsd 2.94175e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43504999 vol min/aver 0.294! load imb.: force 9.6% pme mesh/force 1.093 Step Time 43505000 87010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37481e+03 2.44448e+04 1.78284e+04 1.52656e+02 3.41487e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61957e+04 -2.32340e+03 -2.58585e+05 6.36161e+02 -1.43861e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57003e+04 -8.81609e+04 1.56731e+06 2.98140e+02 -2.27953e+02 Constr. rmsd 2.98455e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43505999 vol min/aver 0.305! load imb.: force 12.1% pme mesh/force 1.103 Step Time 43506000 87012.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38938e+03 2.45563e+04 1.79322e+04 1.84783e+02 3.44655e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60943e+04 -2.11772e+03 -2.59045e+05 6.94492e+02 -1.43865e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62318e+04 -8.76330e+04 1.56737e+06 3.00985e+02 4.91750e+02 Constr. rmsd 3.11890e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43506999 vol min/aver 0.277! load imb.: force 11.6% pme mesh/force 1.055 Step Time 43507000 87014.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46243e+03 2.42387e+04 1.79582e+04 1.53891e+02 3.38856e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60837e+04 -2.55458e+03 -2.58916e+05 6.16839e+02 -1.44568e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59797e+04 -8.85885e+04 1.56743e+06 2.99636e+02 -1.92955e+02 Constr. rmsd 3.11890e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43507999 vol min/aver 0.285! load imb.: force 9.9% pme mesh/force 1.106 Step Time 43508000 87016.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46054e+03 2.41783e+04 1.78151e+04 1.80347e+02 3.43600e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62417e+04 -2.15182e+03 -2.59031e+05 6.57439e+02 -1.44213e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52766e+04 -8.89365e+04 1.56741e+06 2.95872e+02 2.80175e+02 Constr. rmsd 2.92859e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43508999 vol min/aver 0.295! load imb.: force 11.6% pme mesh/force 1.095 Step Time 43509000 87018.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61045e+03 2.41902e+04 1.78417e+04 1.92645e+02 3.43570e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64095e+04 -2.35412e+03 -2.58477e+05 6.26435e+02 -1.43525e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56944e+04 -8.78303e+04 1.56732e+06 2.98108e+02 -1.45566e+02 Constr. rmsd 3.11200e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43509999 vol min/aver 0.302! load imb.: force 12.3% pme mesh/force 1.064 Step Time 43510000 87020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72240e+03 2.42839e+04 1.78592e+04 1.79307e+02 3.34227e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60588e+04 -2.53289e+03 -2.58592e+05 6.31148e+02 -1.44048e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63832e+04 -8.76647e+04 1.56726e+06 3.01795e+02 -5.62702e+02 Constr. rmsd 3.04267e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43510999 vol min/aver 0.288! load imb.: force 11.2% pme mesh/force 1.076 Step Time 43511000 87022.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38425e+03 2.39136e+04 1.78176e+04 1.72584e+02 3.57085e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62100e+04 -2.28878e+03 -2.59091e+05 6.09199e+02 -1.44702e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58114e+04 -8.88905e+04 1.56748e+06 2.98734e+02 2.08043e+02 Constr. rmsd 3.13659e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43511999 vol min/aver 0.277! load imb.: force 8.3% pme mesh/force 1.096 Step Time 43512000 87024.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52706e+03 2.40138e+04 1.79141e+04 1.61505e+02 3.53205e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61380e+04 -2.92683e+03 -2.58182e+05 6.32546e+02 -1.44190e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47811e+04 -8.94084e+04 1.56740e+06 2.93220e+02 3.35574e+02 Constr. rmsd 2.94325e-06 DD step 43512999 vol min/aver 0.296 load imb.: force 10.3% pme mesh/force 1.048 Step Time 43513000 87026.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45928e+03 2.42100e+04 1.78957e+04 1.97479e+02 3.42043e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63361e+04 -1.66211e+03 -2.59911e+05 6.22014e+02 -1.44432e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47549e+04 -8.96770e+04 1.56750e+06 2.93080e+02 1.94366e+02 Constr. rmsd 2.85041e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43513999 vol min/aver 0.308! load imb.: force 11.9% pme mesh/force 1.099 Step Time 43514000 87028.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44711e+03 2.41366e+04 1.79065e+04 1.92919e+02 3.48571e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61232e+04 -2.24843e+03 -2.59695e+05 5.81278e+02 -1.45070e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53427e+04 -8.97270e+04 1.56770e+06 2.96226e+02 -1.33714e+02 Constr. rmsd 2.97404e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43514999 vol min/aver 0.296! load imb.: force 21.2% pme mesh/force 1.069 Step Time 43515000 87030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50663e+03 2.43852e+04 1.78680e+04 1.98762e+02 3.44037e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61869e+04 -1.86045e+03 -2.59510e+05 6.08117e+02 -1.44177e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52584e+04 -8.89185e+04 1.56768e+06 2.95775e+02 1.75587e+02 Constr. rmsd 2.97292e-06 DD step 43515999 vol min/aver 0.313 load imb.: force 12.8% pme mesh/force 1.040 Step Time 43516000 87032.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57988e+03 2.40592e+04 1.78570e+04 1.93719e+02 3.42603e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62055e+04 -2.18111e+03 -2.59304e+05 5.86517e+02 -1.44577e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45332e+04 -9.00441e+04 1.56776e+06 2.91893e+02 4.59207e+02 Constr. rmsd 2.93013e-06 DD step 43516999 vol min/aver 0.315 load imb.: force 8.1% pme mesh/force 1.078 Step Time 43517000 87034.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27033e+03 2.42250e+04 1.79523e+04 2.09229e+02 3.44365e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61989e+04 -2.53315e+03 -2.59587e+05 6.62661e+02 -1.45158e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44613e+04 -9.06972e+04 1.56775e+06 2.91508e+02 -1.69802e+02 Constr. rmsd 2.93840e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43517999 vol min/aver 0.309! load imb.: force 10.7% pme mesh/force 1.045 Step Time 43518000 87036.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53127e+03 2.44609e+04 1.78858e+04 1.79297e+02 3.48023e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59468e+04 -2.14220e+03 -2.59646e+05 6.17641e+02 -1.44686e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47393e+04 -8.99470e+04 1.56782e+06 2.92996e+02 -1.73460e+02 Constr. rmsd 3.08551e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43518999 vol min/aver 0.307! load imb.: force 13.6% pme mesh/force 1.084 Step Time 43519000 87038.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37718e+03 2.43437e+04 1.79228e+04 1.77138e+02 3.41724e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58865e+04 -2.11670e+03 -2.59659e+05 6.42878e+02 -1.45008e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48696e+04 -9.01385e+04 1.56796e+06 2.93694e+02 1.76885e+02 Constr. rmsd 2.92257e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43519999 vol min/aver 0.312! load imb.: force 10.9% pme mesh/force 1.110 Step Time 43520000 87040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46530e+03 2.43451e+04 1.76898e+04 1.93770e+02 3.46300e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60843e+04 -1.79292e+03 -2.60201e+05 6.31286e+02 -1.45121e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49901e+04 -9.01310e+04 1.56792e+06 2.94339e+02 -4.19287e+01 Constr. rmsd 2.92325e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43520999 vol min/aver 0.313! load imb.: force 13.9% pme mesh/force 1.094 Step Time 43521000 87042.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44538e+03 2.40469e+04 1.78262e+04 1.84775e+02 3.44131e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60722e+04 -2.45334e+03 -2.59571e+05 6.49399e+02 -1.45358e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46969e+04 -9.06612e+04 1.56793e+06 2.92769e+02 -1.16985e+02 Constr. rmsd 2.90610e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43521999 vol min/aver 0.326! load imb.: force 10.7% pme mesh/force 1.064 Step Time 43522000 87044.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65655e+03 2.38303e+04 1.79776e+04 1.91951e+02 3.48723e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60314e+04 -2.37033e+03 -2.59142e+05 6.23915e+02 -1.44714e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53061e+04 -8.94075e+04 1.56801e+06 2.96030e+02 -3.88975e+02 Constr. rmsd 3.13646e-06 DD step 43522999 vol min/aver 0.317 load imb.: force 10.4% pme mesh/force 1.079 Step Time 43523000 87046.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55796e+03 2.40353e+04 1.81260e+04 2.05729e+02 3.49217e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60670e+04 -1.96544e+03 -2.59818e+05 6.41658e+02 -1.44657e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58459e+04 -8.88114e+04 1.56815e+06 2.98919e+02 3.15421e+02 Constr. rmsd 3.15906e-06 DD step 43523999 vol min/aver 0.318 load imb.: force 12.4% pme mesh/force 1.094 Step Time 43524000 87048.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54724e+03 2.44212e+04 1.79830e+04 1.93781e+02 3.43859e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58477e+04 -1.65832e+03 -2.59382e+05 6.14727e+02 -1.43994e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55501e+04 -8.84436e+04 1.56818e+06 2.97336e+02 3.09042e+02 Constr. rmsd 3.07581e-06 DD step 43524999 vol min/aver 0.308 load imb.: force 8.2% pme mesh/force 1.151 Step Time 43525000 87050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52950e+03 2.43274e+04 1.82247e+04 1.77752e+02 3.42712e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57289e+04 -1.77484e+03 -2.59761e+05 6.30133e+02 -1.44490e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58629e+04 -8.86275e+04 1.56825e+06 2.99010e+02 1.04819e+02 Constr. rmsd 2.99627e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43525999 vol min/aver 0.315! load imb.: force 9.4% pme mesh/force 1.110 Step Time 43526000 87052.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56297e+03 2.44282e+04 1.79755e+04 1.96487e+02 3.53163e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61763e+04 -1.90313e+03 -2.59097e+05 6.16223e+02 -1.43512e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58011e+04 -8.77113e+04 1.56834e+06 2.98679e+02 6.12446e+02 Constr. rmsd 3.12785e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43526999 vol min/aver 0.327! load imb.: force 8.9% pme mesh/force 1.078 Step Time 43527000 87054.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44514e+03 2.41966e+04 1.80039e+04 1.71021e+02 3.46472e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57730e+04 -2.50701e+03 -2.58636e+05 6.53853e+02 -1.44435e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49499e+04 -8.94849e+04 1.56831e+06 2.94124e+02 -8.88825e+01 Constr. rmsd 3.03204e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43527999 vol min/aver 0.325! load imb.: force 11.2% pme mesh/force 1.109 Step Time 43528000 87056.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49282e+03 2.41420e+04 1.79102e+04 1.92853e+02 3.45656e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58022e+04 -2.52171e+03 -2.58724e+05 6.48709e+02 -1.44600e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51284e+04 -8.94714e+04 1.56825e+06 2.95079e+02 -9.99916e+01 Constr. rmsd 2.96444e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43528999 vol min/aver 0.320! load imb.: force 10.5% pme mesh/force 1.119 Step Time 43529000 87058.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45393e+03 2.44695e+04 1.78851e+04 1.91113e+02 3.38888e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58966e+04 -2.32676e+03 -2.58989e+05 6.10699e+02 -1.44420e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53168e+04 -8.91030e+04 1.56842e+06 2.96087e+02 4.10073e+02 Constr. rmsd 3.08584e-06 DD step 43529999 vol min/aver 0.341 load imb.: force 11.2% pme mesh/force 1.097 Step Time 43530000 87060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56718e+03 2.40022e+04 1.77360e+04 1.97922e+02 3.41735e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60733e+04 -2.26520e+03 -2.59502e+05 6.36507e+02 -1.45137e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57840e+04 -8.93526e+04 1.56840e+06 2.98588e+02 -1.96452e+02 Constr. rmsd 2.95676e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43530999 vol min/aver 0.361! load imb.: force 12.9% pme mesh/force 1.093 Step Time 43531000 87062.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54854e+03 2.44810e+04 1.78661e+04 2.38173e+02 3.51582e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59412e+04 -1.73710e+03 -2.59770e+05 6.23283e+02 -1.44293e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47764e+04 -8.95167e+04 1.56851e+06 2.93195e+02 2.66702e+02 Constr. rmsd 2.95391e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43531999 vol min/aver 0.355! load imb.: force 8.7% pme mesh/force 1.101 Step Time 43532000 87064.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36879e+03 2.41763e+04 1.79686e+04 1.78051e+02 3.41831e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58782e+04 -1.57473e+03 -2.60592e+05 6.28552e+02 -1.45550e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53192e+04 -9.02311e+04 1.56873e+06 2.96100e+02 8.07972e+01 Constr. rmsd 2.93881e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43532999 vol min/aver 0.357! load imb.: force 7.7% pme mesh/force 1.079 Step Time 43533000 87066.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50532e+03 2.39666e+04 1.78649e+04 1.76956e+02 3.48321e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60753e+04 -2.58376e+03 -2.59429e+05 6.69640e+02 -1.45271e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52929e+04 -8.99779e+04 1.56874e+06 2.95959e+02 1.79393e+02 Constr. rmsd 2.92268e-06 DD step 43533999 vol min/aver 0.327 load imb.: force 9.8% pme mesh/force 1.095 Step Time 43534000 87068.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60577e+03 2.39106e+04 1.78625e+04 1.44465e+02 3.49685e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60299e+04 -2.60600e+03 -2.60070e+05 6.07272e+02 -1.46019e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53736e+04 -9.06454e+04 1.56875e+06 2.96391e+02 -1.66340e+02 Constr. rmsd 3.04839e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43534999 vol min/aver 0.343! load imb.: force 11.5% pme mesh/force 1.079 Step Time 43535000 87070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43435e+03 2.44077e+04 1.80375e+04 2.30980e+02 3.49041e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60638e+04 -2.82543e+03 -2.58912e+05 5.91282e+02 -1.44481e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51625e+04 -8.93185e+04 1.56894e+06 2.95261e+02 -1.24401e+02 Constr. rmsd 2.97545e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43535999 vol min/aver 0.343! load imb.: force 11.2% pme mesh/force 1.064 Step Time 43536000 87072.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43734e+03 2.40091e+04 1.77706e+04 1.47825e+02 3.38574e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61599e+04 -1.83913e+03 -2.59927e+05 5.85494e+02 -1.45270e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56532e+04 -8.96170e+04 1.56892e+06 2.97888e+02 3.77405e+02 Constr. rmsd 2.99305e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43536999 vol min/aver 0.341! load imb.: force 10.8% pme mesh/force 1.057 Step Time 43537000 87074.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60934e+03 2.43057e+04 1.78218e+04 1.68746e+02 3.43086e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59191e+04 -2.73868e+03 -2.58813e+05 6.20959e+02 -1.44676e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53690e+04 -8.93067e+04 1.56885e+06 2.96366e+02 7.88926e+01 Constr. rmsd 3.03896e-06 DD step 43537999 vol min/aver 0.321 load imb.: force 11.9% pme mesh/force 1.076 Step Time 43538000 87076.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55286e+03 2.45436e+04 1.78759e+04 1.97695e+02 3.42611e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59686e+04 -2.74625e+03 -2.58761e+05 6.15913e+02 -1.44327e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56161e+04 -8.87105e+04 1.56897e+06 2.97689e+02 2.23891e+02 Constr. rmsd 3.12192e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43538999 vol min/aver 0.325! load imb.: force 14.1% pme mesh/force 1.060 Step Time 43539000 87078.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50741e+03 2.44978e+04 1.80013e+04 1.80068e+02 3.52127e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60955e+04 -2.37736e+03 -2.58830e+05 6.38553e+02 -1.43766e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56177e+04 -8.81482e+04 1.56909e+06 2.97698e+02 8.91700e+02 Constr. rmsd 3.02925e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43539999 vol min/aver 0.341! load imb.: force 9.0% pme mesh/force 1.076 Step Time 43540000 87080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53083e+03 2.43118e+04 1.76713e+04 1.83954e+02 3.48204e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61707e+04 -1.86929e+03 -2.60165e+05 6.02703e+02 -1.45081e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49993e+04 -9.00815e+04 1.56903e+06 2.94388e+02 6.29449e+02 Constr. rmsd 2.91546e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43540999 vol min/aver 0.341! load imb.: force 13.0% pme mesh/force 1.087 Step Time 43541000 87082.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36975e+03 2.41681e+04 1.78436e+04 1.94602e+02 3.40046e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60130e+04 -2.52459e+03 -2.59674e+05 6.39266e+02 -1.45570e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51729e+04 -9.03972e+04 1.56902e+06 2.95317e+02 -1.42536e+02 Constr. rmsd 2.93654e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43541999 vol min/aver 0.336! load imb.: force 10.4% pme mesh/force 1.070 Step Time 43542000 87084.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57536e+03 2.40874e+04 1.77709e+04 2.09278e+02 3.42947e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60917e+04 -2.60121e+03 -2.59606e+05 6.42089e+02 -1.45401e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56465e+04 -8.97547e+04 1.56900e+06 2.97852e+02 1.88788e+02 Constr. rmsd 2.97667e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43542999 vol min/aver 0.344! load imb.: force 10.8% pme mesh/force 1.093 Step Time 43543000 87086.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34227e+03 2.44556e+04 1.77850e+04 1.87409e+02 3.46406e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59177e+04 -2.52076e+03 -2.59198e+05 5.91173e+02 -1.44976e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59822e+04 -8.89935e+04 1.56901e+06 2.99649e+02 4.60005e+01 Constr. rmsd 2.94981e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43543999 vol min/aver 0.319! load imb.: force 9.2% pme mesh/force 1.126 Step Time 43544000 87088.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59194e+03 2.39761e+04 1.78103e+04 2.04521e+02 3.42659e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59276e+04 -2.72096e+03 -2.59206e+05 6.07975e+02 -1.45382e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54211e+04 -8.99612e+04 1.56899e+06 2.96646e+02 -4.12713e+01 Constr. rmsd 2.94110e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43544999 vol min/aver 0.341! load imb.: force 11.4% pme mesh/force 1.096 Step Time 43545000 87090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46204e+03 2.44525e+04 1.80011e+04 2.09542e+02 3.45771e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60325e+04 -2.56392e+03 -2.58950e+05 6.04421e+02 -1.44294e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55954e+04 -8.86988e+04 1.56925e+06 2.97579e+02 1.00314e+02 Constr. rmsd 2.99604e-06 DD step 43545999 vol min/aver 0.359 load imb.: force 10.3% pme mesh/force 1.084 Step Time 43546000 87092.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33649e+03 2.42248e+04 1.76737e+04 2.19768e+02 3.49476e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61888e+04 -2.33126e+03 -2.59575e+05 6.18033e+02 -1.45150e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48565e+04 -9.02938e+04 1.56920e+06 2.93624e+02 3.54044e+02 Constr. rmsd 3.07223e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43546999 vol min/aver 0.323! load imb.: force 11.0% pme mesh/force 1.095 Step Time 43547000 87094.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41421e+03 2.41295e+04 1.79488e+04 1.95533e+02 3.43981e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59662e+04 -2.70447e+03 -2.59067e+05 5.75671e+02 -1.45102e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56699e+04 -8.94320e+04 1.56930e+06 2.97977e+02 -5.23538e+00 Constr. rmsd 2.90849e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43547999 vol min/aver 0.339! load imb.: force 14.2% pme mesh/force 1.082 Step Time 43548000 87096.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41854e+03 2.42358e+04 1.78226e+04 1.74783e+02 3.47062e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60642e+04 -2.52465e+03 -2.59299e+05 6.18758e+02 -1.45018e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55697e+04 -8.94488e+04 1.56933e+06 2.97441e+02 4.41317e+02 Constr. rmsd 3.12507e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43548999 vol min/aver 0.332! load imb.: force 12.8% pme mesh/force 1.119 Step Time 43549000 87098.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44221e+03 2.42895e+04 1.81034e+04 2.01036e+02 3.37884e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58570e+04 -2.38038e+03 -2.58854e+05 6.27791e+02 -1.44334e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57315e+04 -8.86030e+04 1.56918e+06 2.98307e+02 -1.14840e+02 Constr. rmsd 3.03526e-06 DD step 43549999 vol min/aver 0.327 load imb.: force 11.6% pme mesh/force 1.086 Step Time 43550000 87100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42719e+03 2.42284e+04 1.78107e+04 1.85910e+02 3.47675e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61150e+04 -2.34975e+03 -2.59138e+05 6.10563e+02 -1.44633e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48628e+04 -8.97705e+04 1.56910e+06 2.93657e+02 -4.09618e+02 Constr. rmsd 3.06991e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43550999 vol min/aver 0.347! load imb.: force 10.9% pme mesh/force 1.105 Step Time 43551000 87102.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34796e+03 2.44325e+04 1.78055e+04 1.48484e+02 3.45645e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59683e+04 -2.93566e+03 -2.58623e+05 6.16418e+02 -1.44783e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53883e+04 -8.93950e+04 1.56917e+06 2.96470e+02 -7.45491e+02 Constr. rmsd 2.94369e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43551999 vol min/aver 0.353! load imb.: force 9.0% pme mesh/force 1.099 Step Time 43552000 87104.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53420e+03 2.47597e+04 1.77767e+04 2.30006e+02 3.46440e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63608e+04 -2.47274e+03 -2.59040e+05 6.59891e+02 -1.43727e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53774e+04 -8.83497e+04 1.56930e+06 2.96411e+02 -7.41067e+01 Constr. rmsd 3.00176e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43552999 vol min/aver 0.331! load imb.: force 10.1% pme mesh/force 1.056 Step Time 43553000 87106.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54498e+03 2.46734e+04 1.78284e+04 1.65068e+02 3.44765e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61045e+04 -3.01786e+03 -2.58832e+05 6.76140e+02 -1.44409e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50093e+04 -8.94000e+04 1.56927e+06 2.94441e+02 5.87492e+01 Constr. rmsd 2.94153e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43553999 vol min/aver 0.336! load imb.: force 9.3% pme mesh/force 1.097 Step Time 43554000 87108.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47428e+03 2.39023e+04 1.78783e+04 1.81619e+02 3.44152e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61044e+04 -1.97095e+03 -2.60167e+05 6.50329e+02 -1.45505e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56892e+04 -8.98159e+04 1.56948e+06 2.98081e+02 2.89572e+02 Constr. rmsd 3.05867e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43554999 vol min/aver 0.313! load imb.: force 13.3% pme mesh/force 1.073 Step Time 43555000 87110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43751e+03 2.46372e+04 1.76828e+04 1.90993e+02 3.43986e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59488e+04 -3.56386e+03 -2.57541e+05 6.14096e+02 -1.44154e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58202e+04 -8.83338e+04 1.56966e+06 2.98782e+02 -4.54106e+01 Constr. rmsd 2.88447e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43555999 vol min/aver 0.335! load imb.: force 9.9% pme mesh/force 1.081 Step Time 43556000 87112.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53909e+03 2.46742e+04 1.77217e+04 2.46032e+02 3.32140e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60662e+04 -2.79663e+03 -2.58768e+05 6.25340e+02 -1.44370e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49008e+04 -8.94697e+04 1.56975e+06 2.93860e+02 -9.35760e+00 Constr. rmsd 3.02869e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43556999 vol min/aver 0.341! load imb.: force 9.3% pme mesh/force 1.088 Step Time 43557000 87114.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45262e+03 2.45722e+04 1.77695e+04 1.60583e+02 3.38596e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60078e+04 -3.80882e+03 -2.57788e+05 6.45068e+02 -1.44603e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49780e+04 -8.96247e+04 1.56970e+06 2.94274e+02 -2.94919e+02 Constr. rmsd 2.96109e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43557999 vol min/aver 0.346! load imb.: force 10.2% pme mesh/force 1.065 Step Time 43558000 87116.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45057e+03 2.41116e+04 1.79805e+04 1.99021e+02 3.52925e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59052e+04 -2.69867e+03 -2.59083e+05 6.35489e+02 -1.44970e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52264e+04 -8.97437e+04 1.56983e+06 2.95604e+02 2.76201e+02 Constr. rmsd 3.00969e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43558999 vol min/aver 0.360! load imb.: force 11.2% pme mesh/force 1.096 Step Time 43559000 87118.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62501e+03 2.42766e+04 1.79384e+04 1.85691e+02 3.50604e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61300e+04 -3.22513e+03 -2.58945e+05 5.91361e+02 -1.44917e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55551e+04 -8.93615e+04 1.56986e+06 2.97363e+02 -1.88493e+02 Constr. rmsd 2.83414e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43559999 vol min/aver 0.352! load imb.: force 9.8% pme mesh/force 1.111 Step Time 43560000 87120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40271e+03 2.41974e+04 1.79061e+04 1.65031e+02 3.49311e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58874e+04 -2.54539e+03 -2.58769e+05 6.27822e+02 -1.44635e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52471e+04 -8.93879e+04 1.56972e+06 2.95714e+02 2.04729e+02 Constr. rmsd 2.96743e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43560999 vol min/aver 0.350! load imb.: force 11.9% pme mesh/force 1.113 Step Time 43561000 87122.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60270e+03 2.45929e+04 1.76280e+04 1.90966e+02 3.44167e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59874e+04 -2.47938e+03 -2.58552e+05 6.10510e+02 -1.43977e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59291e+04 -8.80484e+04 1.56977e+06 2.99365e+02 3.68473e+02 Constr. rmsd 2.92617e-06 DD step 43561999 vol min/aver 0.314 load imb.: force 11.1% pme mesh/force 1.086 Step Time 43562000 87124.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42747e+03 2.42923e+04 1.78186e+04 2.43380e+02 3.55398e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62124e+04 -2.04823e+03 -2.59834e+05 6.52778e+02 -1.44681e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53417e+04 -8.93396e+04 1.56986e+06 2.96221e+02 3.40384e+02 Constr. rmsd 2.97971e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43562999 vol min/aver 0.328! load imb.: force 10.5% pme mesh/force 1.083 Step Time 43563000 87126.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60217e+03 2.43096e+04 1.77918e+04 2.09675e+02 3.41687e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59828e+04 -2.78688e+03 -2.58437e+05 6.28727e+02 -1.44282e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57937e+04 -8.84886e+04 1.56966e+06 2.98640e+02 -3.74624e+02 Constr. rmsd 3.06887e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43563999 vol min/aver 0.315! load imb.: force 9.4% pme mesh/force 1.082 Step Time 43564000 87128.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56939e+03 2.47140e+04 1.78342e+04 1.69204e+02 3.57687e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61876e+04 -2.53589e+03 -2.58841e+05 5.99216e+02 -1.43727e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63243e+04 -8.74022e+04 1.56982e+06 3.01480e+02 4.00202e+02 Constr. rmsd 2.90384e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43564999 vol min/aver 0.322! load imb.: force 12.8% pme mesh/force 1.070 Step Time 43565000 87130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50094e+03 2.44356e+04 1.78409e+04 1.99393e+02 3.43744e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60678e+04 -3.19713e+03 -2.58264e+05 6.32748e+02 -1.44347e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53741e+04 -8.89726e+04 1.56988e+06 2.96394e+02 1.91263e+02 Constr. rmsd 3.04143e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43565999 vol min/aver 0.325! load imb.: force 11.0% pme mesh/force 1.049 Step Time 43566000 87132.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33806e+03 2.44877e+04 1.77658e+04 1.84368e+02 3.41953e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61376e+04 -2.63011e+03 -2.59237e+05 6.42352e+02 -1.44892e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50247e+04 -8.98669e+04 1.56993e+06 2.94524e+02 -1.24097e+02 Constr. rmsd 3.03901e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43566999 vol min/aver 0.310! load imb.: force 9.5% pme mesh/force 1.109 Step Time 43567000 87134.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43481e+03 2.43429e+04 1.78079e+04 1.75967e+02 3.40815e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62229e+04 -1.65008e+03 -2.60007e+05 6.38157e+02 -1.44626e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47986e+04 -8.98272e+04 1.56992e+06 2.93314e+02 -3.26433e+00 Constr. rmsd 3.05961e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43567999 vol min/aver 0.325! load imb.: force 10.3% pme mesh/force 1.112 Step Time 43568000 87136.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60094e+03 2.44918e+04 1.77762e+04 1.94760e+02 3.45805e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61015e+04 -2.88754e+03 -2.58805e+05 6.04721e+02 -1.44465e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56504e+04 -8.88144e+04 1.56996e+06 2.97873e+02 -4.07710e+02 Constr. rmsd 2.89178e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43568999 vol min/aver 0.327! load imb.: force 11.4% pme mesh/force 1.108 Step Time 43569000 87138.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39381e+03 2.42729e+04 1.79980e+04 1.99675e+02 3.53877e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61178e+04 -2.78303e+03 -2.58462e+05 6.34740e+02 -1.44089e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55925e+04 -8.84969e+04 1.56986e+06 2.97563e+02 -2.72781e+01 Constr. rmsd 2.96681e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43569999 vol min/aver 0.343! load imb.: force 12.8% pme mesh/force 1.076 Step Time 43570000 87140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50716e+03 2.42196e+04 1.78206e+04 1.87611e+02 3.35227e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61040e+04 -2.72085e+03 -2.58726e+05 6.20732e+02 -1.44635e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52944e+04 -8.93405e+04 1.56998e+06 2.95968e+02 -1.43316e+02 Constr. rmsd 3.02724e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43570999 vol min/aver 0.335! load imb.: force 12.5% pme mesh/force 1.096 Step Time 43571000 87142.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55252e+03 2.41964e+04 1.81312e+04 2.05679e+02 3.52144e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61701e+04 -2.75676e+03 -2.58461e+05 6.08528e+02 -1.43832e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50000e+04 -8.88318e+04 1.57007e+06 2.94392e+02 -2.64487e+02 Constr. rmsd 3.07238e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43571999 vol min/aver 0.348! load imb.: force 9.7% pme mesh/force 1.069 Step Time 43572000 87144.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43263e+03 2.45774e+04 1.79897e+04 1.69370e+02 3.33992e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59658e+04 -2.77854e+03 -2.58541e+05 6.41848e+02 -1.44203e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57646e+04 -8.84387e+04 1.57043e+06 2.98484e+02 -5.95366e+02 Constr. rmsd 3.05931e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43572999 vol min/aver 0.347! load imb.: force 8.4% pme mesh/force 1.094 Step Time 43573000 87146.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35315e+03 2.43932e+04 1.78847e+04 1.81087e+02 3.51956e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61354e+04 -2.29360e+03 -2.59696e+05 6.15468e+02 -1.44907e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51679e+04 -8.97389e+04 1.57045e+06 2.95290e+02 4.63079e+02 Constr. rmsd 2.98066e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43573999 vol min/aver 0.331! load imb.: force 9.0% pme mesh/force 1.066 Step Time 43574000 87148.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49379e+03 2.41602e+04 1.78181e+04 1.67964e+02 3.50462e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61014e+04 -2.63076e+03 -2.59706e+05 6.43142e+02 -1.45447e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52289e+04 -9.02184e+04 1.57035e+06 2.95617e+02 -9.45410e+01 Constr. rmsd 2.90395e-06 DD step 43574999 vol min/aver 0.325 load imb.: force 8.9% pme mesh/force 1.085 Step Time 43575000 87150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32587e+03 2.42348e+04 1.79445e+04 2.04288e+02 3.46606e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60238e+04 -2.11588e+03 -2.60444e+05 6.23824e+02 -1.45737e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53480e+04 -9.03890e+04 1.57026e+06 2.96254e+02 3.03790e+01 Constr. rmsd 2.95619e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43575999 vol min/aver 0.316! load imb.: force 7.5% pme mesh/force 1.103 Step Time 43576000 87152.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45212e+03 2.43598e+04 1.80439e+04 1.90551e+02 3.42321e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61677e+04 -3.44523e+03 -2.58434e+05 6.25977e+02 -1.44616e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52720e+04 -8.93435e+04 1.57029e+06 2.95848e+02 -5.32841e+02 Constr. rmsd 2.90081e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43576999 vol min/aver 0.330! load imb.: force 9.9% pme mesh/force 1.073 Step Time 43577000 87154.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34342e+03 2.42764e+04 1.78215e+04 1.59411e+02 3.34034e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59446e+04 -2.03506e+03 -2.59697e+05 6.24026e+02 -1.45222e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54136e+04 -8.98088e+04 1.57031e+06 2.96605e+02 3.21755e+02 Constr. rmsd 3.05480e-06 DD step 43577999 vol min/aver 0.333 load imb.: force 13.2% pme mesh/force 1.050 Step Time 43578000 87156.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59421e+03 2.41621e+04 1.79011e+04 1.94154e+02 3.38008e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62727e+04 -2.41570e+03 -2.59155e+05 5.87535e+02 -1.44479e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48199e+04 -8.96588e+04 1.57055e+06 2.93428e+02 -3.19934e+02 Constr. rmsd 2.98930e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43578999 vol min/aver 0.363! load imb.: force 12.2% pme mesh/force 1.046 Step Time 43579000 87158.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46880e+03 2.40667e+04 1.80873e+04 1.61747e+02 3.45848e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60813e+04 -2.79647e+03 -2.59550e+05 6.31832e+02 -1.45391e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48811e+04 -9.05097e+04 1.57054e+06 2.93755e+02 -1.70576e+02 Constr. rmsd 2.99481e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43579999 vol min/aver 0.358! load imb.: force 10.2% pme mesh/force 1.071 Step Time 43580000 87160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36772e+03 2.42084e+04 1.79123e+04 1.83265e+02 3.41008e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58744e+04 -1.82461e+03 -2.59837e+05 6.19506e+02 -1.45086e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50952e+04 -8.99908e+04 1.57059e+06 2.94901e+02 2.02406e+02 Constr. rmsd 3.02540e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43580999 vol min/aver 0.369! load imb.: force 10.7% pme mesh/force 1.061 Step Time 43581000 87162.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61470e+03 2.44756e+04 1.78386e+04 2.42727e+02 3.45756e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60384e+04 -2.46980e+03 -2.59757e+05 6.42213e+02 -1.44917e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52503e+04 -8.96670e+04 1.57073e+06 2.95731e+02 8.48191e+01 Constr. rmsd 3.04613e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43581999 vol min/aver 0.339! load imb.: force 9.7% pme mesh/force 1.072 Step Time 43582000 87164.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47136e+03 2.37626e+04 1.77627e+04 1.50808e+02 3.43463e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59986e+04 -2.77408e+03 -2.59684e+05 6.10886e+02 -1.46266e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56437e+04 -9.06226e+04 1.57065e+06 2.97837e+02 2.36070e+02 Constr. rmsd 3.02659e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43582999 vol min/aver 0.348! load imb.: force 9.0% pme mesh/force 1.090 Step Time 43583000 87166.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31755e+03 2.41030e+04 1.78584e+04 2.05604e+02 3.49483e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62172e+04 -2.79645e+03 -2.59162e+05 6.46537e+02 -1.45115e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56361e+04 -8.94789e+04 1.57071e+06 2.97796e+02 2.36735e+02 Constr. rmsd 3.21211e-06 DD step 43583999 vol min/aver 0.344 load imb.: force 14.7% pme mesh/force 1.068 Step Time 43584000 87168.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49292e+03 2.43845e+04 1.78387e+04 1.87031e+02 3.60473e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63529e+04 -2.63549e+03 -2.59110e+05 6.47596e+02 -1.44237e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53501e+04 -8.88870e+04 1.57072e+06 2.96265e+02 4.06358e+02 Constr. rmsd 3.00211e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43584999 vol min/aver 0.348! load imb.: force 12.7% pme mesh/force 1.076 Step Time 43585000 87170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42755e+03 2.42346e+04 1.79718e+04 2.40010e+02 3.43842e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62477e+04 -2.79385e+03 -2.59074e+05 6.44002e+02 -1.44663e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50962e+04 -8.95671e+04 1.57070e+06 2.94906e+02 -5.55164e+01 Constr. rmsd 3.02014e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43585999 vol min/aver 0.349! load imb.: force 8.0% pme mesh/force 1.066 Step Time 43586000 87172.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51382e+03 2.39500e+04 1.80770e+04 1.95024e+02 3.55829e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64247e+04 -1.76481e+03 -2.59990e+05 6.24672e+02 -1.44412e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42329e+04 -9.01787e+04 1.57074e+06 2.90285e+02 2.40819e+02 Constr. rmsd 2.91739e-06 DD step 43586999 vol min/aver 0.335 load imb.: force 13.9% pme mesh/force 1.022 Step Time 43587000 87174.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43936e+03 2.45807e+04 1.79822e+04 1.62123e+02 3.42006e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64703e+04 -2.49952e+03 -2.58920e+05 6.58592e+02 -1.43706e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54316e+04 -8.82746e+04 1.57069e+06 2.96702e+02 1.03090e+01 Constr. rmsd 2.92745e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43587999 vol min/aver 0.353! load imb.: force 11.8% pme mesh/force 1.089 Step Time 43588000 87176.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52246e+03 2.45435e+04 1.77741e+04 1.90555e+02 3.43679e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60413e+04 -2.96047e+03 -2.58835e+05 6.16187e+02 -1.44670e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53228e+04 -8.93474e+04 1.57082e+06 2.96119e+02 8.20886e+01 Constr. rmsd 3.00863e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43588999 vol min/aver 0.361! load imb.: force 10.6% pme mesh/force 1.049 Step Time 43589000 87178.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40578e+03 2.41665e+04 1.79088e+04 1.68668e+02 3.35918e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58315e+04 -2.28844e+03 -2.59552e+05 6.06838e+02 -1.45393e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53777e+04 -9.00157e+04 1.57085e+06 2.96413e+02 5.65428e+00 Constr. rmsd 2.93122e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43589999 vol min/aver 0.359! load imb.: force 9.5% pme mesh/force 1.124 Step Time 43590000 87180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61722e+03 2.41388e+04 1.80123e+04 2.16064e+02 3.49246e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59662e+04 -2.16056e+03 -2.59580e+05 6.55859e+02 -1.44642e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54116e+04 -8.92303e+04 1.57074e+06 2.96595e+02 2.43743e+02 Constr. rmsd 2.98605e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43590999 vol min/aver 0.351! load imb.: force 22.5% pme mesh/force 1.056 Step Time 43591000 87182.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54617e+03 2.42311e+04 1.77899e+04 2.06319e+02 3.37647e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59553e+04 -2.37682e+03 -2.59689e+05 6.36491e+02 -1.45324e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54210e+04 -8.99029e+04 1.57079e+06 2.96645e+02 -9.18114e+01 Constr. rmsd 2.89629e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43591999 vol min/aver 0.324! load imb.: force 9.9% pme mesh/force 1.073 Step Time 43592000 87184.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56060e+03 2.44140e+04 1.78731e+04 2.15231e+02 3.46574e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57871e+04 -2.99323e+03 -2.58065e+05 6.28921e+02 -1.44113e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60119e+04 -8.81015e+04 1.57090e+06 2.99808e+02 2.52079e+02 Constr. rmsd 3.09812e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43592999 vol min/aver 0.309! load imb.: force 13.4% pme mesh/force 1.099 Step Time 43593000 87186.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.74249e+03 2.42705e+04 1.79068e+04 1.97708e+02 3.46561e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59295e+04 -2.69210e+03 -2.58428e+05 6.10165e+02 -1.43997e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51327e+04 -8.88643e+04 1.57093e+06 2.95102e+02 -9.61529e+01 Constr. rmsd 3.08669e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43593999 vol min/aver 0.309! load imb.: force 10.7% pme mesh/force 1.056 Step Time 43594000 87188.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53706e+03 2.43278e+04 1.78490e+04 2.02353e+02 3.51670e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60273e+04 -2.55026e+03 -2.58997e+05 6.38820e+02 -1.44448e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58368e+04 -8.86114e+04 1.57102e+06 2.98871e+02 2.42783e+02 Constr. rmsd 2.99646e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43594999 vol min/aver 0.312! load imb.: force 9.9% pme mesh/force 1.093 Step Time 43595000 87190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61120e+03 2.44041e+04 1.79427e+04 1.80575e+02 3.44959e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58982e+04 -3.03535e+03 -2.58096e+05 6.23884e+02 -1.44021e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53397e+04 -8.86816e+04 1.57117e+06 2.96210e+02 3.44091e+02 Constr. rmsd 3.01696e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43595999 vol min/aver 0.310! load imb.: force 9.6% pme mesh/force 1.084 Step Time 43596000 87192.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36964e+03 2.43036e+04 1.78852e+04 1.78084e+02 3.43110e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61005e+04 -2.99971e+03 -2.58354e+05 5.91650e+02 -1.44494e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56188e+04 -8.88748e+04 1.57119e+06 2.97704e+02 2.00670e+02 Constr. rmsd 3.15998e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43596999 vol min/aver 0.320! load imb.: force 11.0% pme mesh/force 1.094 Step Time 43597000 87194.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46638e+03 2.45152e+04 1.78812e+04 1.84708e+02 3.48131e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61240e+04 -2.52724e+03 -2.58885e+05 6.68441e+02 -1.44091e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56182e+04 -8.84728e+04 1.57121e+06 2.97700e+02 3.43165e+02 Constr. rmsd 3.06835e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43597999 vol min/aver 0.334! load imb.: force 11.3% pme mesh/force 1.108 Step Time 43598000 87196.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.77121e+03 2.45795e+04 1.77964e+04 1.85157e+02 3.43241e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62527e+04 -2.70824e+03 -2.59204e+05 6.18445e+02 -1.44276e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53541e+04 -8.89222e+04 1.57125e+06 2.96287e+02 -6.65229e+02 Constr. rmsd 2.91121e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43598999 vol min/aver 0.348! load imb.: force 12.5% pme mesh/force 1.088 Step Time 43599000 87198.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47169e+03 2.42102e+04 1.78830e+04 1.77719e+02 3.34377e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62761e+04 -2.30875e+03 -2.59929e+05 6.49000e+02 -1.45226e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49909e+04 -9.02353e+04 1.57143e+06 2.94343e+02 -1.83421e+02 Constr. rmsd 2.95739e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43599999 vol min/aver 0.345! load imb.: force 8.4% pme mesh/force 1.096 Step Time 43600000 87200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51943e+03 2.40919e+04 1.77483e+04 2.04077e+02 3.38610e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62982e+04 -1.72289e+03 -2.61097e+05 5.87018e+02 -1.45985e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41890e+04 -9.17956e+04 1.57141e+06 2.90051e+02 3.74631e+01 Constr. rmsd 2.97582e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43600999 vol min/aver 0.353! load imb.: force 11.6% pme mesh/force 1.059 Step Time 43601000 87202.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48283e+03 2.40465e+04 1.79336e+04 2.03810e+02 3.56705e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61900e+04 -3.09630e+03 -2.58568e+05 5.88259e+02 -1.44652e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43133e+04 -9.03391e+04 1.57124e+06 2.90716e+02 -1.96870e+02 Constr. rmsd 2.99886e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43601999 vol min/aver 0.346! load imb.: force 8.5% pme mesh/force 1.087 Step Time 43602000 87204.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49473e+03 2.39753e+04 1.79623e+04 2.38590e+02 3.48617e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63259e+04 -1.57980e+03 -2.60212e+05 6.37150e+02 -1.44672e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50564e+04 -8.96152e+04 1.57127e+06 2.94693e+02 -1.27512e+02 Constr. rmsd 2.93014e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43602999 vol min/aver 0.349! load imb.: force 11.5% pme mesh/force 1.055 Step Time 43603000 87206.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29418e+03 2.41590e+04 1.78582e+04 1.91774e+02 3.45205e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63122e+04 -2.71490e+03 -2.59257e+05 6.08231e+02 -1.45097e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45623e+04 -9.05343e+04 1.57135e+06 2.92049e+02 4.23799e+00 Constr. rmsd 2.92996e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43603999 vol min/aver 0.331! load imb.: force 8.5% pme mesh/force 1.086 Step Time 43604000 87208.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43284e+03 2.40833e+04 1.77943e+04 1.92683e+02 3.48973e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65014e+04 -2.71023e+03 -2.59454e+05 6.34528e+02 -1.45036e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55767e+04 -8.94591e+04 1.57150e+06 2.97479e+02 2.36218e+02 Constr. rmsd 2.89627e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43604999 vol min/aver 0.347! load imb.: force 10.2% pme mesh/force 1.099 Step Time 43605000 87210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46738e+03 2.44445e+04 1.78978e+04 2.16310e+02 3.35954e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61574e+04 -2.13269e+03 -2.59745e+05 6.14211e+02 -1.44720e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51079e+04 -8.96125e+04 1.57139e+06 2.94969e+02 -2.50706e+02 Constr. rmsd 3.08497e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43605999 vol min/aver 0.338! load imb.: force 10.9% pme mesh/force 1.091 Step Time 43606000 87212.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50291e+03 2.42261e+04 1.78001e+04 1.73277e+02 3.38571e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61045e+04 -2.39094e+03 -2.59884e+05 6.45041e+02 -1.45438e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52284e+04 -9.02091e+04 1.57143e+06 2.95614e+02 -4.37435e+02 Constr. rmsd 3.03662e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43606999 vol min/aver 0.333! load imb.: force 12.9% pme mesh/force 1.076 Step Time 43607000 87214.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50699e+03 2.41044e+04 1.80215e+04 1.88122e+02 3.43163e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61016e+04 -2.88435e+03 -2.58602e+05 6.30652e+02 -1.44502e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45806e+04 -8.99214e+04 1.57153e+06 2.92147e+02 -3.19857e+02 Constr. rmsd 2.96059e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43607999 vol min/aver 0.328! load imb.: force 11.7% pme mesh/force 1.054 Step Time 43608000 87216.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42916e+03 2.44509e+04 1.79988e+04 2.21918e+02 3.47443e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60367e+04 -2.77625e+03 -2.58402e+05 6.04078e+02 -1.43962e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53352e+04 -8.86270e+04 1.57162e+06 2.96186e+02 -5.31554e+00 Constr. rmsd 2.97578e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43608999 vol min/aver 0.318! load imb.: force 11.4% pme mesh/force 1.068 Step Time 43609000 87218.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64007e+03 2.41714e+04 1.79996e+04 1.69162e+02 3.42440e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60396e+04 -2.74112e+03 -2.58313e+05 6.51367e+02 -1.43959e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55247e+04 -8.84340e+04 1.57175e+06 2.97200e+02 2.86018e+02 Constr. rmsd 3.13444e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43609999 vol min/aver 0.334! load imb.: force 10.9% pme mesh/force 1.045 Step Time 43610000 87220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46909e+03 2.43787e+04 1.80735e+04 2.04886e+02 3.43722e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58227e+04 -2.38335e+03 -2.58818e+05 6.29874e+02 -1.44186e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60950e+04 -8.80906e+04 1.57182e+06 3.00253e+02 1.66546e+02 Constr. rmsd 3.07909e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43610999 vol min/aver 0.310! load imb.: force 11.2% pme mesh/force 1.091 Step Time 43611000 87222.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57933e+03 2.47029e+04 1.79933e+04 1.97165e+02 3.43579e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57124e+04 -2.66476e+03 -2.58021e+05 6.19001e+02 -1.43446e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.66285e+04 -8.68171e+04 1.57182e+06 3.03108e+02 1.69695e+02 Constr. rmsd 3.12339e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43611999 vol min/aver 0.309! load imb.: force 11.7% pme mesh/force 1.057 Step Time 43612000 87224.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.77009e+03 2.48206e+04 1.80081e+04 2.04242e+02 3.44052e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58716e+04 -2.54013e+03 -2.58273e+05 6.23322e+02 -1.43075e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55507e+04 -8.75240e+04 1.57182e+06 2.97340e+02 -1.93681e+02 Constr. rmsd 2.98791e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43612999 vol min/aver 0.311! load imb.: force 8.9% pme mesh/force 1.088 Step Time 43613000 87226.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62073e+03 2.45618e+04 1.80537e+04 1.67097e+02 3.44475e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58320e+04 -1.60855e+03 -2.58653e+05 6.54459e+02 -1.42927e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56933e+04 -8.72342e+04 1.57164e+06 2.98102e+02 2.33554e+02 Constr. rmsd 3.04350e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43613999 vol min/aver 0.326! load imb.: force 11.1% pme mesh/force 1.089 Step Time 43614000 87228.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56882e+03 2.46540e+04 1.80019e+04 1.93322e+02 3.45386e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57729e+04 -2.73993e+03 -2.57568e+05 6.55025e+02 -1.43008e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54519e+04 -8.75566e+04 1.57170e+06 2.96810e+02 -1.77046e+02 Constr. rmsd 2.92148e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43614999 vol min/aver 0.330! load imb.: force 11.5% pme mesh/force 1.070 Step Time 43615000 87230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52998e+03 2.41241e+04 1.80020e+04 2.21711e+02 3.30723e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55969e+04 -2.88558e+03 -2.57912e+05 6.59027e+02 -1.44356e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44687e+04 -8.98875e+04 1.57162e+06 2.91548e+02 -3.34876e+02 Constr. rmsd 2.90466e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43615999 vol min/aver 0.330! load imb.: force 10.2% pme mesh/force 1.090 Step Time 43616000 87232.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47871e+03 2.42520e+04 1.80361e+04 1.81494e+02 3.42435e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58961e+04 -2.17276e+03 -2.59439e+05 6.09722e+02 -1.44733e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50208e+04 -8.97127e+04 1.57185e+06 2.94503e+02 3.49019e+02 Constr. rmsd 2.97514e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43616999 vol min/aver 0.320! load imb.: force 11.2% pme mesh/force 1.057 Step Time 43617000 87234.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55225e+03 2.45509e+04 1.79740e+04 1.84339e+02 3.39367e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58915e+04 -2.41393e+03 -2.59211e+05 6.12723e+02 -1.44465e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54009e+04 -8.90646e+04 1.57197e+06 2.96537e+02 1.67309e+02 Constr. rmsd 2.95250e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43617999 vol min/aver 0.317! load imb.: force 13.5% pme mesh/force 1.084 Step Time 43618000 87236.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28214e+03 2.44977e+04 1.80067e+04 1.76056e+02 3.37966e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57587e+04 -2.31260e+03 -2.58497e+05 6.08580e+02 -1.44100e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56205e+04 -8.84794e+04 1.57192e+06 2.97713e+02 -1.91096e+02 Constr. rmsd 3.06867e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43618999 vol min/aver 0.331! load imb.: force 16.1% pme mesh/force 1.091 Step Time 43619000 87238.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51072e+03 2.43277e+04 1.81541e+04 2.06603e+02 3.40263e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59861e+04 -2.00844e+03 -2.58930e+05 6.24003e+02 -1.43727e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55712e+04 -8.81555e+04 1.57206e+06 2.97449e+02 3.68974e+02 Constr. rmsd 3.07922e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43619999 vol min/aver 0.317! load imb.: force 9.4% pme mesh/force 1.063 Step Time 43620000 87240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56661e+03 2.46129e+04 1.78863e+04 1.74087e+02 3.42978e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59629e+04 -2.28662e+03 -2.58043e+05 6.09273e+02 -1.43088e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52965e+04 -8.77917e+04 1.57201e+06 2.95979e+02 1.29959e+00 Constr. rmsd 3.04244e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43620999 vol min/aver 0.325! load imb.: force 9.4% pme mesh/force 1.094 Step Time 43621000 87242.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44124e+03 2.39701e+04 1.80169e+04 2.29027e+02 3.52877e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61836e+04 -2.33622e+03 -2.59203e+05 6.53848e+02 -1.44515e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57858e+04 -8.87296e+04 1.57217e+06 2.98598e+02 2.29776e+02 Constr. rmsd 2.99977e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43621999 vol min/aver 0.311! load imb.: force 11.4% pme mesh/force 1.077 Step Time 43622000 87244.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54811e+03 2.42898e+04 1.80288e+04 2.00748e+02 3.45849e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60319e+04 -3.08515e+03 -2.58838e+05 6.33076e+02 -1.44732e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51024e+04 -8.96298e+04 1.57209e+06 2.94940e+02 -2.38779e+02 Constr. rmsd 2.85045e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43622999 vol min/aver 0.326! load imb.: force 20.7% pme mesh/force 1.093 Step Time 43623000 87246.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42736e+03 2.37703e+04 1.80304e+04 1.87299e+02 3.37226e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62401e+04 -2.58812e+03 -2.59598e+05 6.23333e+02 -1.45535e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48363e+04 -9.06986e+04 1.57211e+06 2.93516e+02 -4.63961e+02 Constr. rmsd 2.98775e-06 DD step 43623999 vol min/aver 0.324 load imb.: force 10.3% pme mesh/force 1.090 Step Time 43624000 87248.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51043e+03 2.41522e+04 1.79375e+04 1.72799e+02 3.51464e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62036e+04 -2.39784e+03 -2.59023e+05 6.23195e+02 -1.44306e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48748e+04 -8.94312e+04 1.57216e+06 2.93721e+02 -9.34485e+00 Constr. rmsd 2.90901e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43624999 vol min/aver 0.290! load imb.: force 13.9% pme mesh/force 1.113 Step Time 43625000 87250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47501e+03 2.42939e+04 1.81251e+04 2.15044e+02 3.41181e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60228e+04 -2.91521e+03 -2.58324e+05 6.41779e+02 -1.44054e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54752e+04 -8.85791e+04 1.57218e+06 2.96935e+02 3.54124e+02 Constr. rmsd 3.00813e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43625999 vol min/aver 0.315! load imb.: force 8.8% pme mesh/force 1.115 Step Time 43626000 87252.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57819e+03 2.40433e+04 1.79383e+04 2.11006e+02 3.32849e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62789e+04 -2.34247e+03 -2.59048e+05 6.48053e+02 -1.44364e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53123e+04 -8.90521e+04 1.57231e+06 2.96063e+02 -4.80907e+01 Constr. rmsd 2.95905e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43626999 vol min/aver 0.312! load imb.: force 9.3% pme mesh/force 1.124 Step Time 43627000 87254.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47827e+03 2.44379e+04 1.76811e+04 1.65040e+02 3.42870e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63265e+04 -1.79120e+03 -2.60053e+05 6.08964e+02 -1.44718e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48032e+04 -8.99144e+04 1.57230e+06 2.93338e+02 5.66074e+02 Constr. rmsd 3.07760e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43627999 vol min/aver 0.300! load imb.: force 11.6% pme mesh/force 1.079 Step Time 43628000 87256.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43383e+03 2.42876e+04 1.81076e+04 2.08735e+02 3.38679e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60685e+04 -2.93051e+03 -2.58667e+05 5.99190e+02 -1.44505e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53924e+04 -8.91126e+04 1.57226e+06 2.96492e+02 -3.14599e+02 Constr. rmsd 3.04902e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43628999 vol min/aver 0.291! load imb.: force 12.2% pme mesh/force 1.067 Step Time 43629000 87258.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63297e+03 2.44107e+04 1.80582e+04 1.90615e+02 3.50490e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61802e+04 -2.60846e+03 -2.58691e+05 6.45356e+02 -1.43676e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59157e+04 -8.77604e+04 1.57235e+06 2.99293e+02 3.30732e+02 Constr. rmsd 3.04900e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43629999 vol min/aver 0.311! load imb.: force 11.3% pme mesh/force 1.110 Step Time 43630000 87260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53573e+03 2.43493e+04 1.81252e+04 1.86030e+02 3.55930e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63570e+04 -2.93167e+03 -2.58257e+05 6.12655e+02 -1.43464e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.66845e+04 -8.67792e+04 1.57244e+06 3.03408e+02 4.06105e+02 Constr. rmsd 3.07841e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43630999 vol min/aver 0.316! load imb.: force 10.6% pme mesh/force 1.068 Step Time 43631000 87262.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58053e+03 2.43363e+04 1.80741e+04 1.39313e+02 3.32220e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59801e+04 -1.90647e+03 -2.59009e+05 6.55049e+02 -1.43827e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53138e+04 -8.85136e+04 1.57242e+06 2.96071e+02 -2.38428e+02 Constr. rmsd 3.00382e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43631999 vol min/aver 0.337! load imb.: force 10.5% pme mesh/force 1.114 Step Time 43632000 87264.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48874e+03 2.40828e+04 1.81787e+04 1.50234e+02 3.45861e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59611e+04 -1.88439e+03 -2.59385e+05 6.36291e+02 -1.44313e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56488e+04 -8.86642e+04 1.57245e+06 2.97864e+02 5.00018e+01 Constr. rmsd 3.18283e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43632999 vol min/aver 0.315! load imb.: force 10.9% pme mesh/force 1.075 Step Time 43633000 87266.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37591e+03 2.43157e+04 1.80035e+04 1.88272e+02 3.36546e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59685e+04 -2.28488e+03 -2.58949e+05 5.65621e+02 -1.44451e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48760e+04 -8.95747e+04 1.57241e+06 2.93728e+02 -4.05480e+02 Constr. rmsd 2.95997e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43633999 vol min/aver 0.326! load imb.: force 10.2% pme mesh/force 1.087 Step Time 43634000 87268.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56993e+03 2.44024e+04 1.80888e+04 1.70040e+02 3.51872e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58453e+04 -2.63169e+03 -2.58292e+05 5.98085e+02 -1.43730e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52233e+04 -8.85066e+04 1.57255e+06 2.95587e+02 7.69726e+01 Constr. rmsd 2.99527e-06 DD step 43634999 vol min/aver 0.325 load imb.: force 8.5% pme mesh/force 1.073 Step Time 43635000 87270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52592e+03 2.40112e+04 1.79889e+04 1.77038e+02 3.49198e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60509e+04 -2.48358e+03 -2.58432e+05 5.80249e+02 -1.44089e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48804e+04 -8.92089e+04 1.57253e+06 2.93751e+02 -1.10978e+02 Constr. rmsd 2.84571e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43635999 vol min/aver 0.301! load imb.: force 7.8% pme mesh/force 1.090 Step Time 43636000 87272.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53994e+03 2.45224e+04 1.81749e+04 1.78054e+02 3.43619e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60192e+04 -2.72880e+03 -2.58767e+05 6.74445e+02 -1.43951e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59916e+04 -8.79590e+04 1.57265e+06 2.99699e+02 -2.75730e+02 Constr. rmsd 3.02552e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43636999 vol min/aver 0.288! load imb.: force 9.2% pme mesh/force 1.060 Step Time 43637000 87274.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51361e+03 2.42344e+04 1.79951e+04 1.88829e+02 3.48558e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61624e+04 -2.02767e+03 -2.59489e+05 6.47621e+02 -1.44289e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56873e+04 -8.86020e+04 1.57275e+06 2.98070e+02 5.03118e+02 Constr. rmsd 3.04801e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43637999 vol min/aver 0.307! load imb.: force 8.7% pme mesh/force 1.063 Step Time 43638000 87276.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58750e+03 2.42808e+04 1.79744e+04 1.73416e+02 3.45831e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60540e+04 -2.64221e+03 -2.59124e+05 6.75464e+02 -1.44563e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59261e+04 -8.86365e+04 1.57269e+06 2.99349e+02 -3.67666e+02 Constr. rmsd 3.03038e-06 DD step 43638999 vol min/aver 0.302 load imb.: force 9.8% pme mesh/force 1.107 Step Time 43639000 87278.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40265e+03 2.45278e+04 1.79311e+04 1.70119e+02 3.40133e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60879e+04 -2.09164e+03 -2.59756e+05 6.16456e+02 -1.44710e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50604e+04 -8.96501e+04 1.57270e+06 2.94715e+02 -1.22408e+02 Constr. rmsd 3.03377e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43639999 vol min/aver 0.304! load imb.: force 10.7% pme mesh/force 1.061 Step Time 43640000 87280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41457e+03 2.41825e+04 1.77034e+04 1.59390e+02 3.45693e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58961e+04 -2.49478e+03 -2.58330e+05 6.34476e+02 -1.44377e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51774e+04 -8.92000e+04 1.57261e+06 2.95341e+02 2.84239e+01 Constr. rmsd 3.02595e-06 DD step 43640999 vol min/aver 0.308 load imb.: force 10.9% pme mesh/force 1.091 Step Time 43641000 87282.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66205e+03 2.42713e+04 1.80227e+04 1.94510e+02 3.45270e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56141e+04 -1.97075e+03 -2.58887e+05 6.49829e+02 -1.43990e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55140e+04 -8.84762e+04 1.57287e+06 2.97143e+02 2.38857e+02 Constr. rmsd 3.00537e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43641999 vol min/aver 0.314! load imb.: force 8.3% pme mesh/force 1.084 Step Time 43642000 87284.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52507e+03 2.46025e+04 1.78427e+04 1.80839e+02 3.39875e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57642e+04 -1.85750e+03 -2.59228e+05 6.41076e+02 -1.44130e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55634e+04 -8.85670e+04 1.57296e+06 2.97407e+02 2.32237e+02 Constr. rmsd 3.06974e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43642999 vol min/aver 0.329! load imb.: force 12.5% pme mesh/force 1.080 Step Time 43643000 87286.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28220e+03 2.46043e+04 1.78058e+04 2.13345e+02 3.42982e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60411e+04 -1.98366e+03 -2.60016e+05 6.33430e+02 -1.44990e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51633e+04 -8.98269e+04 1.57316e+06 2.95266e+02 1.39705e+01 Constr. rmsd 3.01380e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43643999 vol min/aver 0.306! load imb.: force 9.3% pme mesh/force 1.110 Step Time 43644000 87288.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46902e+03 2.43030e+04 1.78268e+04 1.87051e+02 3.41789e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60497e+04 -2.93758e+03 -2.58934e+05 6.49542e+02 -1.44969e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52992e+04 -8.96695e+04 1.57295e+06 2.95993e+02 1.06630e+02 Constr. rmsd 2.94522e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43644999 vol min/aver 0.308! load imb.: force 10.3% pme mesh/force 1.075 Step Time 43645000 87290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33890e+03 2.42655e+04 1.80350e+04 1.75236e+02 3.47020e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60067e+04 -2.58449e+03 -2.59423e+05 6.37688e+02 -1.45079e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52295e+04 -8.98492e+04 1.57311e+06 2.95620e+02 -5.01983e+02 Constr. rmsd 2.97331e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43645999 vol min/aver 0.306! load imb.: force 11.1% pme mesh/force 1.073 Step Time 43646000 87292.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63896e+03 2.45120e+04 1.77513e+04 1.91457e+02 3.45385e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59285e+04 -2.25843e+03 -2.59229e+05 6.21701e+02 -1.44390e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63533e+04 -8.80368e+04 1.57309e+06 3.01635e+02 -1.22216e+02 Constr. rmsd 2.96826e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43646999 vol min/aver 0.309! load imb.: force 10.3% pme mesh/force 1.066 Step Time 43647000 87294.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56783e+03 2.45644e+04 1.79051e+04 2.04305e+02 3.42306e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59650e+04 -2.41511e+03 -2.58804e+05 6.07967e+02 -1.43981e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50981e+04 -8.88832e+04 1.57300e+06 2.94917e+02 -4.04897e+02 Constr. rmsd 2.89875e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43647999 vol min/aver 0.331! load imb.: force 8.7% pme mesh/force 1.067 Step Time 43648000 87296.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46952e+03 2.39658e+04 1.79325e+04 1.97657e+02 3.50016e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61020e+04 -2.06666e+03 -2.59116e+05 6.26460e+02 -1.44389e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50819e+04 -8.93066e+04 1.57315e+06 2.94830e+02 1.70320e+02 Constr. rmsd 2.96715e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43648999 vol min/aver 0.329! load imb.: force 8.2% pme mesh/force 1.076 Step Time 43649000 87298.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48574e+03 2.41129e+04 1.78895e+04 1.81623e+02 3.35645e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58438e+04 -1.99559e+03 -2.59627e+05 6.40881e+02 -1.45112e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53696e+04 -8.97422e+04 1.57328e+06 2.96370e+02 1.27240e+02 Constr. rmsd 3.10658e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43649999 vol min/aver 0.324! load imb.: force 10.3% pme mesh/force 1.087 Step Time 43650000 87300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50768e+03 2.41378e+04 1.79024e+04 1.76577e+02 3.45194e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59319e+04 -2.72841e+03 -2.58939e+05 6.18503e+02 -1.44941e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53601e+04 -8.95808e+04 1.57326e+06 2.96319e+02 -2.61843e+02 Constr. rmsd 2.92467e-06 DD step 43650999 vol min/aver 0.331 load imb.: force 12.4% pme mesh/force 1.043 Step Time 43651000 87302.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67518e+03 2.43022e+04 1.78293e+04 1.49597e+02 3.54957e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59612e+04 -2.08442e+03 -2.59719e+05 6.55051e+02 -1.44682e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46209e+04 -9.00608e+04 1.57345e+06 2.92363e+02 1.32593e+02 Constr. rmsd 2.94034e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43651999 vol min/aver 0.336! load imb.: force 10.1% pme mesh/force 1.133 Step Time 43652000 87304.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49085e+03 2.44242e+04 1.79306e+04 2.18636e+02 3.47347e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59581e+04 -2.95040e+03 -2.58352e+05 6.07791e+02 -1.44199e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50676e+04 -8.91310e+04 1.57339e+06 2.94753e+02 -9.95917e+01 Constr. rmsd 2.96016e-06 DD step 43652999 vol min/aver 0.327 load imb.: force 14.8% pme mesh/force 1.078 Step Time 43653000 87306.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60392e+03 2.40810e+04 1.78449e+04 2.49977e+02 3.56174e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60573e+04 -2.36006e+03 -2.59057e+05 5.97947e+02 -1.44420e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54355e+04 -8.89845e+04 1.57337e+06 2.96722e+02 4.00516e+02 Constr. rmsd 2.93160e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43653999 vol min/aver 0.330! load imb.: force 15.2% pme mesh/force 1.057 Step Time 43654000 87308.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30882e+03 2.44411e+04 1.78534e+04 2.05024e+02 3.40217e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58566e+04 -1.86305e+03 -2.59597e+05 6.17387e+02 -1.44775e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48221e+04 -8.99531e+04 1.57342e+06 2.93439e+02 4.64106e+02 Constr. rmsd 2.96253e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43654999 vol min/aver 0.338! load imb.: force 14.2% pme mesh/force 1.110 Step Time 43655000 87310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31904e+03 2.40009e+04 1.78572e+04 2.19384e+02 3.46211e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60398e+04 -2.48132e+03 -2.59004e+05 6.40811e+02 -1.44946e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50995e+04 -8.98461e+04 1.57338e+06 2.94924e+02 2.49881e+01 Constr. rmsd 3.03576e-06 DD step 43655999 vol min/aver 0.307 load imb.: force 9.8% pme mesh/force 1.104 Step Time 43656000 87312.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55435e+03 2.45218e+04 1.80024e+04 2.01519e+02 3.29653e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55974e+04 -2.41679e+03 -2.58980e+05 6.40732e+02 -1.44582e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53921e+04 -8.91895e+04 1.57333e+06 2.96490e+02 -5.52803e+02 Constr. rmsd 2.96306e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43656999 vol min/aver 0.331! load imb.: force 8.6% pme mesh/force 1.114 Step Time 43657000 87314.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48532e+03 2.45113e+04 1.78565e+04 2.00842e+02 3.45711e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56110e+04 -1.91105e+03 -2.58977e+05 6.43251e+02 -1.44123e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49811e+04 -8.91417e+04 1.57327e+06 2.94290e+02 3.57210e+02 Constr. rmsd 2.96311e-06 DD step 43657999 vol min/aver 0.338 load imb.: force 10.2% pme mesh/force 1.101 Step Time 43658000 87316.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28287e+03 2.44443e+04 1.79062e+04 2.03232e+02 3.54706e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60585e+04 -2.15297e+03 -2.59557e+05 6.18545e+02 -1.44649e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53847e+04 -8.92642e+04 1.57341e+06 2.96451e+02 1.79312e+02 Constr. rmsd 2.98282e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43658999 vol min/aver 0.353! load imb.: force 11.3% pme mesh/force 1.101 Step Time 43659000 87318.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54487e+03 2.35501e+04 1.79839e+04 2.05967e+02 3.45419e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58614e+04 -2.49205e+03 -2.59532e+05 6.55699e+02 -1.45768e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47895e+04 -9.09783e+04 1.57352e+06 2.93265e+02 -3.80066e+02 Constr. rmsd 2.94972e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43659999 vol min/aver 0.334! load imb.: force 15.3% pme mesh/force 1.074 Step Time 43660000 87320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62307e+03 2.40797e+04 1.80835e+04 1.82824e+02 3.52471e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59555e+04 -2.26555e+03 -2.58643e+05 6.19556e+02 -1.43839e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52134e+04 -8.86259e+04 1.57340e+06 2.95534e+02 1.51939e+02 Constr. rmsd 3.09054e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43660999 vol min/aver 0.333! load imb.: force 10.4% pme mesh/force 1.096 Step Time 43661000 87322.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48681e+03 2.43284e+04 1.79704e+04 1.42681e+02 3.57022e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57823e+04 -1.77850e+03 -2.58989e+05 6.32500e+02 -1.43854e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58324e+04 -8.80216e+04 1.57336e+06 2.98847e+02 5.14966e+02 Constr. rmsd 2.97811e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43661999 vol min/aver 0.336! load imb.: force 13.8% pme mesh/force 1.143 Step Time 43662000 87324.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34328e+03 2.42317e+04 1.78532e+04 1.77499e+02 3.52690e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59197e+04 -2.03553e+03 -2.59123e+05 6.47898e+02 -1.44458e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57009e+04 -8.87575e+04 1.57344e+06 2.98143e+02 1.55141e+02 Constr. rmsd 3.14370e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43662999 vol min/aver 0.313! load imb.: force 10.6% pme mesh/force 1.073 Step Time 43663000 87326.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41350e+03 2.40882e+04 1.77136e+04 2.14628e+02 3.41184e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58869e+04 -2.39746e+03 -2.59144e+05 6.54435e+02 -1.45158e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57917e+04 -8.93666e+04 1.57362e+06 2.98629e+02 -3.14556e+02 Constr. rmsd 3.01672e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43663999 vol min/aver 0.338! load imb.: force 10.8% pme mesh/force 1.075 Step Time 43664000 87328.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50790e+03 2.43955e+04 1.78674e+04 1.73631e+02 3.53822e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61181e+04 -2.54727e+03 -2.58406e+05 6.32613e+02 -1.43720e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52365e+04 -8.84830e+04 1.57368e+06 2.95657e+02 -1.38254e+02 Constr. rmsd 2.94400e-06 DD step 43664999 vol min/aver 0.343 load imb.: force 10.8% pme mesh/force 1.128 Step Time 43665000 87330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58704e+03 2.43103e+04 1.79461e+04 1.98976e+02 3.43312e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59225e+04 -3.10118e+03 -2.57960e+05 5.99438e+02 -1.44064e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52280e+04 -8.88358e+04 1.57376e+06 2.95612e+02 -1.89976e+02 Constr. rmsd 3.03779e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43665999 vol min/aver 0.353! load imb.: force 9.0% pme mesh/force 1.130 Step Time 43666000 87332.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32582e+03 2.39887e+04 1.78764e+04 1.83309e+02 3.38309e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60847e+04 -1.79585e+03 -2.60176e+05 6.54436e+02 -1.45476e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56221e+04 -8.98537e+04 1.57385e+06 2.97721e+02 2.98370e+02 Constr. rmsd 2.94571e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43666999 vol min/aver 0.331! load imb.: force 11.7% pme mesh/force 1.087 Step Time 43667000 87334.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45798e+03 2.44069e+04 1.78781e+04 1.67098e+02 3.34555e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61869e+04 -2.65758e+03 -2.58784e+05 6.40961e+02 -1.44358e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55091e+04 -8.88490e+04 1.57386e+06 2.97117e+02 -3.24766e+02 Constr. rmsd 3.05641e-06 DD step 43667999 vol min/aver 0.315 load imb.: force 13.5% pme mesh/force 1.076 Step Time 43668000 87336.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.97039e+03 2.44876e+04 1.79584e+04 2.03265e+02 3.58145e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62657e+04 -2.37504e+03 -2.59433e+05 6.66205e+02 -1.44675e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49662e+04 -8.97093e+04 1.57394e+06 2.94211e+02 6.43707e+02 Constr. rmsd 3.07823e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43668999 vol min/aver 0.311! load imb.: force 11.2% pme mesh/force 1.121 Step Time 43669000 87338.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47206e+03 2.42190e+04 1.77587e+04 1.91437e+02 3.51417e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62797e+04 -2.44142e+03 -2.59121e+05 6.43724e+02 -1.44484e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52664e+04 -8.92175e+04 1.57405e+06 2.95818e+02 1.11275e+02 Constr. rmsd 2.91872e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43669999 vol min/aver 0.319! load imb.: force 10.5% pme mesh/force 1.117 Step Time 43670000 87340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53644e+03 2.41160e+04 1.79354e+04 2.07416e+02 3.50257e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63260e+04 -2.56193e+03 -2.59236e+05 6.41943e+02 -1.44532e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52209e+04 -8.93111e+04 1.57404e+06 2.95574e+02 -3.67682e+01 Constr. rmsd 3.11204e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43670999 vol min/aver 0.315! load imb.: force 11.5% pme mesh/force 1.066 Step Time 43671000 87342.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41583e+03 2.42428e+04 1.80922e+04 1.75048e+02 3.42176e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61255e+04 -2.27699e+03 -2.59443e+05 6.82244e+02 -1.44565e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50611e+04 -8.95036e+04 1.57406e+06 2.94719e+02 -3.12237e+02 Constr. rmsd 3.01416e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43671999 vol min/aver 0.313! load imb.: force 12.2% pme mesh/force 1.101 Step Time 43672000 87344.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41536e+03 2.41731e+04 1.79042e+04 1.78461e+02 3.32464e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62680e+04 -2.49019e+03 -2.58871e+05 6.90972e+02 -1.44406e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54166e+04 -8.89897e+04 1.57395e+06 2.96622e+02 -4.96961e+02 Constr. rmsd 2.94594e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43672999 vol min/aver 0.303! load imb.: force 12.2% pme mesh/force 1.121 Step Time 43673000 87346.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44130e+03 2.38771e+04 1.79419e+04 1.77825e+02 3.50058e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62900e+04 -2.39010e+03 -2.59171e+05 5.98903e+02 -1.44733e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49753e+04 -8.97580e+04 1.57405e+06 2.94259e+02 1.06693e+02 Constr. rmsd 2.87741e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43673999 vol min/aver 0.325! load imb.: force 11.8% pme mesh/force 1.058 Step Time 43674000 87348.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54278e+03 2.45162e+04 1.78540e+04 1.99968e+02 3.40435e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61360e+04 -2.28153e+03 -2.58805e+05 6.56551e+02 -1.43777e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47329e+04 -8.90436e+04 1.57424e+06 2.92962e+02 -9.41902e+01 Constr. rmsd 2.95022e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43674999 vol min/aver 0.337! load imb.: force 10.2% pme mesh/force 1.056 Step Time 43675000 87350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60487e+03 2.43184e+04 1.78630e+04 1.72533e+02 3.40568e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61656e+04 -2.53644e+03 -2.59621e+05 5.71380e+02 -1.45056e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.40779e+04 -9.09777e+04 1.57446e+06 2.89456e+02 1.39257e+02 Constr. rmsd 2.83697e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43675999 vol min/aver 0.340! load imb.: force 25.3% pme mesh/force 1.000 Step Time 43676000 87352.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40158e+03 2.38596e+04 1.78635e+04 1.90013e+02 3.43660e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62780e+04 -2.18828e+03 -2.60083e+05 6.13581e+02 -1.45628e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44072e+04 -9.12212e+04 1.57439e+06 2.91218e+02 2.29123e+02 Constr. rmsd 3.04681e-06 DD step 43676999 vol min/aver 0.323 load imb.: force 9.6% pme mesh/force 1.091 Step Time 43677000 87354.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27562e+03 2.40386e+04 1.79761e+04 2.07160e+02 3.45971e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60344e+04 -2.56772e+03 -2.59682e+05 6.49242e+02 -1.45609e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48172e+04 -9.07919e+04 1.57435e+06 2.93413e+02 2.30685e+02 Constr. rmsd 3.03162e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43677999 vol min/aver 0.334! load imb.: force 12.8% pme mesh/force 1.064 Step Time 43678000 87356.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45759e+03 2.41397e+04 1.79133e+04 2.06225e+02 3.33475e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62003e+04 -2.00756e+03 -2.60696e+05 6.16944e+02 -1.45835e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46138e+04 -9.12213e+04 1.57447e+06 2.92325e+02 -7.79292e+00 Constr. rmsd 2.81579e-06 DD step 43678999 vol min/aver 0.318 load imb.: force 8.7% pme mesh/force 1.080 Step Time 43679000 87358.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50558e+03 2.39732e+04 1.78199e+04 1.66535e+02 3.34323e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62053e+04 -2.01524e+03 -2.60129e+05 6.43843e+02 -1.45487e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46456e+04 -9.08410e+04 1.57442e+06 2.92495e+02 2.38015e+02 Constr. rmsd 2.89991e-06 DD step 43679999 vol min/aver 0.317 load imb.: force 8.5% pme mesh/force 1.069 Step Time 43680000 87360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45358e+03 2.45893e+04 1.79505e+04 1.77689e+02 3.39109e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59431e+04 -3.17672e+03 -2.58389e+05 6.70478e+02 -1.44390e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47618e+04 -8.96283e+04 1.57450e+06 2.93117e+02 -6.80126e+02 Constr. rmsd 2.99987e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43680999 vol min/aver 0.314! load imb.: force 11.6% pme mesh/force 1.075 Step Time 43681000 87362.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60929e+03 2.43869e+04 1.79345e+04 1.94181e+02 3.42174e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59771e+04 -2.80403e+03 -2.59183e+05 5.90322e+02 -1.44873e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44518e+04 -9.04209e+04 1.57450e+06 2.91457e+02 -4.38847e+02 Constr. rmsd 2.86405e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43681999 vol min/aver 0.331! load imb.: force 9.6% pme mesh/force 1.080 Step Time 43682000 87364.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41517e+03 2.44907e+04 1.80693e+04 1.46080e+02 3.38264e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59606e+04 -1.97195e+03 -2.59819e+05 6.43571e+02 -1.44683e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49968e+04 -8.96859e+04 1.57443e+06 2.94375e+02 3.25055e+02 Constr. rmsd 3.15485e-06 DD step 43682999 vol min/aver 0.319 load imb.: force 12.3% pme mesh/force 1.089 Step Time 43683000 87366.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60548e+03 2.40452e+04 1.79519e+04 1.86077e+02 3.43680e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63164e+04 -2.58981e+03 -2.59353e+05 6.67425e+02 -1.44733e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52360e+04 -8.94971e+04 1.57435e+06 2.95655e+02 -4.21535e+02 Constr. rmsd 3.18247e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43683999 vol min/aver 0.329! load imb.: force 13.9% pme mesh/force 1.075 Step Time 43684000 87368.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41500e+03 2.42254e+04 1.79390e+04 1.71797e+02 3.50822e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61528e+04 -2.45598e+03 -2.59097e+05 6.09298e+02 -1.44531e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42339e+04 -9.02970e+04 1.57447e+06 2.90291e+02 -2.51197e+02 Constr. rmsd 2.94266e-06 DD step 43684999 vol min/aver 0.328 load imb.: force 13.6% pme mesh/force 1.053 Step Time 43685000 87370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43121e+03 2.43955e+04 1.80569e+04 1.83001e+02 3.46924e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59219e+04 -2.36073e+03 -2.58669e+05 6.51751e+02 -1.43920e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53796e+04 -8.85403e+04 1.57435e+06 2.96424e+02 -1.46774e+02 Constr. rmsd 3.06915e-06 DD step 43685999 vol min/aver 0.344 load imb.: force 10.6% pme mesh/force 1.074 Step Time 43686000 87372.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51070e+03 2.41336e+04 1.79921e+04 1.88391e+02 3.43968e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60335e+04 -2.79284e+03 -2.58702e+05 5.97586e+02 -1.44600e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49332e+04 -8.96666e+04 1.57458e+06 2.94034e+02 -4.05862e+02 Constr. rmsd 3.09699e-06 DD step 43686999 vol min/aver 0.316 load imb.: force 12.3% pme mesh/force 1.034 Step Time 43687000 87374.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51367e+03 2.44253e+04 1.81120e+04 1.74226e+02 3.45634e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59920e+04 -2.06772e+03 -2.59565e+05 6.43123e+02 -1.44317e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54530e+04 -8.88636e+04 1.57465e+06 2.96816e+02 2.14228e+02 Constr. rmsd 2.92948e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43687999 vol min/aver 0.343! load imb.: force 9.0% pme mesh/force 1.048 Step Time 43688000 87376.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68384e+03 2.43373e+04 1.80049e+04 1.91720e+02 3.46646e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56524e+04 -2.37530e+03 -2.58542e+05 6.16893e+02 -1.43963e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58845e+04 -8.80788e+04 1.57458e+06 2.99126e+02 -1.56883e+02 Constr. rmsd 3.06323e-06 DD step 43688999 vol min/aver 0.354 load imb.: force 12.1% pme mesh/force 1.118 Step Time 43689000 87378.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48916e+03 2.41085e+04 1.79139e+04 1.73558e+02 3.43953e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61612e+04 -2.18589e+03 -2.59395e+05 6.43748e+02 -1.44652e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59287e+04 -8.87231e+04 1.57468e+06 2.99363e+02 -4.28709e+01 Constr. rmsd 2.97840e-06 DD step 43689999 vol min/aver 0.346 load imb.: force 9.8% pme mesh/force 1.071 Step Time 43690000 87380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56360e+03 2.45998e+04 1.80499e+04 1.88910e+02 3.46033e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60548e+04 -2.11947e+03 -2.58681e+05 6.74122e+02 -1.43209e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54264e+04 -8.77828e+04 1.57473e+06 2.96674e+02 4.45697e+02 Constr. rmsd 2.98971e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43690999 vol min/aver 0.337! load imb.: force 12.8% pme mesh/force 1.081 Step Time 43691000 87382.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34588e+03 2.45463e+04 1.79841e+04 2.25379e+02 3.40580e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60058e+04 -1.96125e+03 -2.58395e+05 6.16424e+02 -1.43227e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51588e+04 -8.80681e+04 1.57468e+06 2.95241e+02 1.24421e+02 Constr. rmsd 2.93357e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43691999 vol min/aver 0.336! load imb.: force 11.2% pme mesh/force 1.051 Step Time 43692000 87384.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51728e+03 2.44145e+04 1.79808e+04 1.76557e+02 3.45134e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61219e+04 -1.83470e+03 -2.60054e+05 6.39347e+02 -1.44587e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54767e+04 -8.91098e+04 1.57475e+06 2.96943e+02 3.04367e+02 Constr. rmsd 2.96580e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43692999 vol min/aver 0.349! load imb.: force 9.3% pme mesh/force 1.082 Step Time 43693000 87386.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48908e+03 2.43205e+04 1.78584e+04 1.94841e+02 3.53026e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62434e+04 -1.92952e+03 -2.59576e+05 6.46208e+02 -1.44223e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57231e+04 -8.85001e+04 1.57473e+06 2.98262e+02 3.48310e+02 Constr. rmsd 3.17388e-06 DD step 43693999 vol min/aver 0.355 load imb.: force 10.0% pme mesh/force 1.099 Step Time 43694000 87388.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58002e+03 2.46665e+04 1.78751e+04 2.05202e+02 3.43338e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59849e+04 -1.85439e+03 -2.59173e+05 6.16084e+02 -1.43666e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54758e+04 -8.81905e+04 1.57470e+06 2.96938e+02 -1.45806e+02 Constr. rmsd 2.91926e-06 DD step 43694999 vol min/aver 0.340 load imb.: force 9.9% pme mesh/force 1.108 Step Time 43695000 87390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33106e+03 2.46829e+04 1.79698e+04 1.86832e+02 3.53507e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61667e+04 -2.30820e+03 -2.59185e+05 5.97502e+02 -1.44024e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54073e+04 -8.86164e+04 1.57461e+06 2.96572e+02 -1.46243e+02 Constr. rmsd 3.08441e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43695999 vol min/aver 0.335! load imb.: force 9.1% pme mesh/force 1.072 Step Time 43696000 87392.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42535e+03 2.42459e+04 1.76805e+04 2.10569e+02 3.44067e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60654e+04 -2.33160e+03 -2.58712e+05 6.54986e+02 -1.44321e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51315e+04 -8.91891e+04 1.57463e+06 2.95096e+02 -7.08272e+01 Constr. rmsd 3.04708e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43696999 vol min/aver 0.350! load imb.: force 11.6% pme mesh/force 1.045 Step Time 43697000 87394.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54590e+03 2.41273e+04 1.78919e+04 1.62289e+02 3.55633e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61399e+04 -2.80306e+03 -2.58578e+05 6.33585e+02 -1.44324e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52084e+04 -8.91159e+04 1.57491e+06 2.95507e+02 -2.66825e+02 Constr. rmsd 3.03656e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43697999 vol min/aver 0.326! load imb.: force 9.0% pme mesh/force 1.069 Step Time 43698000 87396.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45900e+03 2.44590e+04 1.79483e+04 1.84017e+02 3.50100e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60372e+04 -1.82011e+03 -2.59964e+05 6.04538e+02 -1.44591e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55176e+04 -8.90738e+04 1.57508e+06 2.97162e+02 5.51818e+02 Constr. rmsd 2.94467e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43698999 vol min/aver 0.345! load imb.: force 12.3% pme mesh/force 1.101 Step Time 43699000 87398.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55698e+03 2.42979e+04 1.78843e+04 1.81432e+02 3.42550e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58754e+04 -2.04160e+03 -2.59365e+05 6.16735e+02 -1.44569e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55493e+04 -8.90194e+04 1.57517e+06 2.97332e+02 6.84449e+01 Constr. rmsd 2.93028e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43699999 vol min/aver 0.347! load imb.: force 8.7% pme mesh/force 1.085 Step Time 43700000 87400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40170e+03 2.48455e+04 1.79769e+04 1.83018e+02 3.44286e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60218e+04 -2.18672e+03 -2.59242e+05 6.23656e+02 -1.43933e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48394e+04 -8.90935e+04 1.57517e+06 2.93532e+02 -2.71244e+02 Constr. rmsd 2.95384e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43700999 vol min/aver 0.331! load imb.: force 12.8% pme mesh/force 1.070 Step Time 43701000 87402.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38238e+03 2.41764e+04 1.78656e+04 1.95735e+02 3.45265e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61664e+04 -2.12269e+03 -2.59982e+05 6.35534e+02 -1.45230e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46867e+04 -9.05433e+04 1.57520e+06 2.92715e+02 7.03417e+02 Constr. rmsd 2.82750e-06 DD step 43701999 vol min/aver 0.318 load imb.: force 10.8% pme mesh/force 1.098 Step Time 43702000 87404.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46136e+03 2.40046e+04 1.77719e+04 1.85183e+02 3.55123e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61094e+04 -2.03624e+03 -2.60376e+05 6.63852e+02 -1.45664e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56138e+04 -9.00505e+04 1.57530e+06 2.97677e+02 -4.95099e+01 Constr. rmsd 3.01715e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43702999 vol min/aver 0.320! load imb.: force 8.5% pme mesh/force 1.085 Step Time 43703000 87406.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69176e+03 2.38626e+04 1.76634e+04 1.68167e+02 3.32478e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62173e+04 -2.63120e+03 -2.59047e+05 5.99418e+02 -1.45150e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53849e+04 -8.97654e+04 1.57514e+06 2.96452e+02 -1.22316e+01 Constr. rmsd 2.95592e-06 DD step 43703999 vol min/aver 0.293 load imb.: force 13.0% pme mesh/force 1.066 Step Time 43704000 87408.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47873e+03 2.42788e+04 1.80545e+04 2.09565e+02 3.42616e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60878e+04 -1.89315e+03 -2.59746e+05 6.04682e+02 -1.44499e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46744e+04 -8.98241e+04 1.57530e+06 2.92649e+02 4.70868e+01 Constr. rmsd 2.87348e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43704999 vol min/aver 0.305! load imb.: force 13.0% pme mesh/force 1.089 Step Time 43705000 87410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41566e+03 2.45592e+04 1.78122e+04 1.66827e+02 3.45095e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64250e+04 -2.36268e+03 -2.59431e+05 6.18047e+02 -1.44346e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49646e+04 -8.93817e+04 1.57533e+06 2.94202e+02 3.64086e+02 Constr. rmsd 2.98076e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43705999 vol min/aver 0.295! load imb.: force 10.4% pme mesh/force 1.073 Step Time 43706000 87412.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52581e+03 2.46814e+04 1.79627e+04 1.94700e+02 3.50242e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62796e+04 -2.20981e+03 -2.59323e+05 6.23255e+02 -1.43763e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59534e+04 -8.78095e+04 1.57532e+06 2.99495e+02 3.48554e+02 Constr. rmsd 2.98086e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43706999 vol min/aver 0.278! load imb.: force 9.5% pme mesh/force 1.071 Step Time 43707000 87414.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46359e+03 2.43294e+04 1.79073e+04 2.49004e+02 3.46000e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61696e+04 -1.86600e+03 -2.59989e+05 6.41362e+02 -1.44635e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47850e+04 -8.98496e+04 1.57541e+06 2.93241e+02 -1.49940e+02 Constr. rmsd 2.86172e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43707999 vol min/aver 0.276! load imb.: force 10.9% pme mesh/force 1.074 Step Time 43708000 87416.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45693e+03 2.42085e+04 1.77008e+04 1.85716e+02 3.43178e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63202e+04 -1.50859e+03 -2.60739e+05 6.06682e+02 -1.45337e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50303e+04 -9.03072e+04 1.57535e+06 2.94554e+02 -2.37579e+01 Constr. rmsd 2.99162e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43708999 vol min/aver 0.265! load imb.: force 11.3% pme mesh/force 1.055 Step Time 43709000 87418.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47778e+03 2.44486e+04 1.78658e+04 2.02477e+02 3.51041e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62550e+04 -2.53663e+03 -2.58525e+05 5.77778e+02 -1.43724e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47403e+04 -8.89835e+04 1.57547e+06 2.93001e+02 -3.00056e+02 Constr. rmsd 3.06928e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43709999 vol min/aver 0.257! load imb.: force 9.2% pme mesh/force 1.076 Step Time 43710000 87420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52288e+03 2.47941e+04 1.79484e+04 2.16270e+02 3.46596e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62783e+04 -2.13794e+03 -2.58471e+05 6.35217e+02 -1.42748e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55098e+04 -8.72382e+04 1.57546e+06 2.97120e+02 3.32707e+02 Constr. rmsd 2.98739e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43710999 vol min/aver 0.263! load imb.: force 12.3% pme mesh/force 1.064 Step Time 43711000 87422.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60206e+03 2.41047e+04 1.78891e+04 1.81863e+02 3.52757e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62501e+04 -2.17760e+03 -2.59131e+05 6.43016e+02 -1.44110e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50674e+04 -8.90429e+04 1.57554e+06 2.94752e+02 1.49795e+00 Constr. rmsd 3.00680e-06 DD step 43711999 vol min/aver 0.264 load imb.: force 10.8% pme mesh/force 1.061 Step Time 43712000 87424.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43588e+03 2.43278e+04 1.78485e+04 1.95209e+02 3.41241e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63643e+04 -1.96733e+03 -2.59584e+05 6.08256e+02 -1.44359e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47018e+04 -8.96572e+04 1.57573e+06 2.92795e+02 -1.96569e+02 Constr. rmsd 2.88191e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43712999 vol min/aver 0.259! load imb.: force 11.4% pme mesh/force 1.061 Step Time 43713000 87426.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40065e+03 2.41857e+04 1.78317e+04 1.67588e+02 3.34530e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64769e+04 -2.34416e+03 -2.59230e+05 5.94856e+02 -1.44572e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47546e+04 -8.98172e+04 1.57575e+06 2.93078e+02 -1.06983e+02 Constr. rmsd 2.91474e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43713999 vol min/aver 0.275! load imb.: force 9.5% pme mesh/force 1.071 Step Time 43714000 87428.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32610e+03 2.42447e+04 1.79563e+04 2.04966e+02 3.37267e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61237e+04 -2.40352e+03 -2.59985e+05 6.46524e+02 -1.45514e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52466e+04 -9.02673e+04 1.57580e+06 2.95711e+02 -1.55558e+02 Constr. rmsd 2.86374e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43714999 vol min/aver 0.290! load imb.: force 12.0% pme mesh/force 1.077 Step Time 43715000 87430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47038e+03 2.40355e+04 1.78482e+04 1.96420e+02 3.52299e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63004e+04 -2.04034e+03 -2.60221e+05 6.02568e+02 -1.45284e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41736e+04 -9.11108e+04 1.57574e+06 2.89968e+02 1.44695e+02 Constr. rmsd 2.87661e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43715999 vol min/aver 0.307! load imb.: force 10.2% pme mesh/force 1.081 Step Time 43716000 87432.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59498e+03 2.43247e+04 1.78413e+04 1.79905e+02 3.37798e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61276e+04 -2.15163e+03 -2.59784e+05 5.94377e+02 -1.44894e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47618e+04 -9.01325e+04 1.57581e+06 2.93116e+02 -3.47362e+02 Constr. rmsd 2.86498e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43716999 vol min/aver 0.295! load imb.: force 10.9% pme mesh/force 1.105 Step Time 43717000 87434.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52297e+03 2.41309e+04 1.79970e+04 1.94932e+02 3.49326e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60652e+04 -2.12232e+03 -2.59409e+05 6.08758e+02 -1.44519e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49184e+04 -8.96003e+04 1.57588e+06 2.93955e+02 2.72108e+02 Constr. rmsd 2.96679e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43717999 vol min/aver 0.314! load imb.: force 14.1% pme mesh/force 1.090 Step Time 43718000 87436.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44094e+03 2.45770e+04 1.79618e+04 1.75696e+02 3.50458e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60345e+04 -1.61878e+03 -2.60467e+05 6.16929e+02 -1.44774e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55335e+04 -8.92408e+04 1.57614e+06 2.97247e+02 8.65462e+02 Constr. rmsd 2.99965e-06 DD step 43718999 vol min/aver 0.310 load imb.: force 11.6% pme mesh/force 1.107 Step Time 43719000 87438.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51648e+03 2.46776e+04 1.78229e+04 1.98109e+02 3.41444e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61766e+04 -2.00185e+03 -2.59561e+05 6.30969e+02 -1.44126e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56234e+04 -8.85025e+04 1.57584e+06 2.97728e+02 3.01957e+02 Constr. rmsd 3.00574e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43719999 vol min/aver 0.344! load imb.: force 10.8% pme mesh/force 1.075 Step Time 43720000 87440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31067e+03 2.43895e+04 1.79242e+04 2.01342e+02 3.52975e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61398e+04 -1.94165e+03 -2.60035e+05 6.22480e+02 -1.44859e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59216e+04 -8.89377e+04 1.57598e+06 2.99324e+02 6.47725e+02 Constr. rmsd 3.11952e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43720999 vol min/aver 0.347! load imb.: force 10.5% pme mesh/force 1.120 Step Time 43721000 87442.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58824e+03 2.40707e+04 1.78177e+04 1.82838e+02 3.43690e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62007e+04 -1.96227e+03 -2.59867e+05 6.42128e+02 -1.44890e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48938e+04 -8.99960e+04 1.57606e+06 2.93823e+02 1.82840e+02 Constr. rmsd 3.13032e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43721999 vol min/aver 0.334! load imb.: force 10.9% pme mesh/force 1.079 Step Time 43722000 87444.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52040e+03 2.42099e+04 1.80698e+04 1.91691e+02 3.43355e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60577e+04 -2.14772e+03 -2.58841e+05 6.21771e+02 -1.43884e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51785e+04 -8.87051e+04 1.57586e+06 2.95347e+02 -2.20265e+01 Constr. rmsd 2.88521e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43722999 vol min/aver 0.356! load imb.: force 7.8% pme mesh/force 1.117 Step Time 43723000 87446.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62181e+03 2.43583e+04 1.79535e+04 1.48152e+02 3.49986e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58780e+04 -2.52221e+03 -2.58759e+05 6.24586e+02 -1.44197e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57978e+04 -8.83993e+04 1.57582e+06 2.98662e+02 -1.88371e+01 Constr. rmsd 2.90884e-06 DD step 43723999 vol min/aver 0.355 load imb.: force 9.3% pme mesh/force 1.096 Step Time 43724000 87448.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57130e+03 2.47522e+04 1.77393e+04 1.94809e+02 3.47163e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61495e+04 -1.87374e+03 -2.59400e+05 6.44409e+02 -1.43751e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50161e+04 -8.87349e+04 1.57583e+06 2.94478e+02 5.79537e+01 Constr. rmsd 2.88264e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43724999 vol min/aver 0.370! load imb.: force 8.1% pme mesh/force 1.124 Step Time 43725000 87450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45213e+03 2.45415e+04 1.78681e+04 1.67865e+02 3.44404e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61036e+04 -1.92045e+03 -2.58922e+05 6.05392e+02 -1.43659e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46152e+04 -8.90441e+04 1.57584e+06 2.92332e+02 -1.79141e+02 Constr. rmsd 2.96773e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43725999 vol min/aver 0.357! load imb.: force 10.7% pme mesh/force 1.095 Step Time 43726000 87452.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62212e+03 2.39956e+04 1.78635e+04 1.76046e+02 3.49265e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63023e+04 -1.39032e+03 -2.59811e+05 5.69448e+02 -1.44180e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48530e+04 -8.93268e+04 1.57592e+06 2.93605e+02 1.04156e+01 Constr. rmsd 2.88725e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43726999 vol min/aver 0.357! load imb.: force 11.9% pme mesh/force 1.044 Step Time 43727000 87454.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47708e+03 2.42889e+04 1.79871e+04 1.68879e+02 3.50849e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60636e+04 -2.20924e+03 -2.58990e+05 5.88429e+02 -1.44116e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56240e+04 -8.84924e+04 1.57618e+06 2.97732e+02 -2.19758e+02 Constr. rmsd 3.02450e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43727999 vol min/aver 0.368! load imb.: force 11.4% pme mesh/force 1.109 Step Time 43728000 87456.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44814e+03 2.42105e+04 1.79299e+04 1.90668e+02 3.41470e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60107e+04 -2.78723e+03 -2.59059e+05 6.07618e+02 -1.45034e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55139e+04 -8.95200e+04 1.57609e+06 2.97142e+02 -1.91035e+01 Constr. rmsd 3.15201e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43728999 vol min/aver 0.366! load imb.: force 8.1% pme mesh/force 1.114 Step Time 43729000 87458.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40399e+03 2.41630e+04 1.79386e+04 2.01038e+02 3.41961e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60432e+04 -2.06473e+03 -2.59098e+05 6.45828e+02 -1.44347e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51823e+04 -8.91652e+04 1.57612e+06 2.95367e+02 2.13206e+02 Constr. rmsd 2.91472e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43729999 vol min/aver 0.366! load imb.: force 6.3% pme mesh/force 1.103 Step Time 43730000 87460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44711e+03 2.41277e+04 1.77985e+04 2.01484e+02 3.44620e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58756e+04 -1.64498e+03 -2.59529e+05 6.28985e+02 -1.44648e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42291e+04 -9.04191e+04 1.57624e+06 2.90266e+02 6.51534e+02 Constr. rmsd 2.96771e-06 DD step 43730999 vol min/aver 0.358 load imb.: force 13.4% pme mesh/force 1.047 Step Time 43731000 87462.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59685e+03 2.39920e+04 1.79207e+04 1.56021e+02 3.51680e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59877e+04 -1.28313e+03 -2.60682e+05 6.16626e+02 -1.45179e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53802e+04 -8.97984e+04 1.57623e+06 2.96426e+02 -6.41900e+00 Constr. rmsd 2.84184e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43731999 vol min/aver 0.365! load imb.: force 9.4% pme mesh/force 1.126 Step Time 43732000 87464.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56199e+03 2.40474e+04 1.78528e+04 1.60445e+02 3.47918e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60153e+04 -2.26672e+03 -2.59532e+05 6.09295e+02 -1.45073e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55969e+04 -8.94759e+04 1.57624e+06 2.97586e+02 -5.18434e+02 Constr. rmsd 3.18704e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43732999 vol min/aver 0.366! load imb.: force 9.8% pme mesh/force 1.118 Step Time 43733000 87466.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39590e+03 2.42786e+04 1.79323e+04 1.68754e+02 3.43308e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58551e+04 -1.63123e+03 -2.59551e+05 6.12804e+02 -1.44505e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48709e+04 -8.96345e+04 1.57624e+06 2.93700e+02 -1.19336e+02 Constr. rmsd 3.07332e-06 DD step 43733999 vol min/aver 0.346 load imb.: force 15.7% pme mesh/force 1.088 Step Time 43734000 87468.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39252e+03 2.42449e+04 1.78873e+04 1.77013e+02 3.43942e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59526e+04 -1.83973e+03 -2.59659e+05 6.16284e+02 -1.44789e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49323e+04 -8.98563e+04 1.57627e+06 2.94029e+02 1.67548e+02 Constr. rmsd 2.89157e-06 DD step 43734999 vol min/aver 0.350 load imb.: force 10.3% pme mesh/force 1.069 Step Time 43735000 87470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40979e+03 2.44121e+04 1.79073e+04 2.04100e+02 3.33833e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57646e+04 -1.49942e+03 -2.60337e+05 6.22072e+02 -1.45179e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50922e+04 -9.00864e+04 1.57629e+06 2.94885e+02 1.07959e+01 Constr. rmsd 3.07170e-06 DD step 43735999 vol min/aver 0.339 load imb.: force 9.2% pme mesh/force 1.124 Step Time 43736000 87472.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59703e+03 2.45599e+04 1.78270e+04 2.24776e+02 3.32766e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59628e+04 -2.26528e+03 -2.58984e+05 5.80330e+02 -1.44170e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60749e+04 -8.80947e+04 1.57627e+06 3.00145e+02 -4.17558e+02 Constr. rmsd 3.04994e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43736999 vol min/aver 0.349! load imb.: force 11.5% pme mesh/force 1.069 Step Time 43737000 87474.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52148e+03 2.45956e+04 1.80351e+04 1.77049e+02 3.35253e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61005e+04 -1.89934e+03 -2.58920e+05 5.90754e+02 -1.43446e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55301e+04 -8.79161e+04 1.57637e+06 2.97229e+02 1.44102e+02 Constr. rmsd 3.05732e-06 DD step 43737999 vol min/aver 0.345 load imb.: force 10.7% pme mesh/force 1.106 Step Time 43738000 87476.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53598e+03 2.45603e+04 1.79919e+04 2.15419e+02 3.43379e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58558e+04 -2.59730e+03 -2.57679e+05 6.39284e+02 -1.43044e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52594e+04 -8.77846e+04 1.57650e+06 2.95780e+02 1.59702e+02 Constr. rmsd 3.11066e-06 DD step 43738999 vol min/aver 0.356 load imb.: force 12.2% pme mesh/force 1.082 Step Time 43739000 87478.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42264e+03 2.45506e+04 1.79938e+04 2.25233e+02 3.41988e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59805e+04 -2.35192e+03 -2.58817e+05 6.20880e+02 -1.43955e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53263e+04 -8.86292e+04 1.57653e+06 2.96138e+02 4.59211e+02 Constr. rmsd 3.10030e-06 DD step 43739999 vol min/aver 0.351 load imb.: force 10.6% pme mesh/force 1.038 Step Time 43740000 87480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44648e+03 2.45060e+04 1.77353e+04 2.19302e+02 3.41143e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61467e+04 -2.36147e+03 -2.58506e+05 5.98100e+02 -1.43804e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47036e+04 -8.91008e+04 1.57637e+06 2.92805e+02 2.72337e+02 Constr. rmsd 2.96214e-06 DD step 43740999 vol min/aver 0.354 load imb.: force 10.9% pme mesh/force 1.105 Step Time 43741000 87482.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55804e+03 2.46940e+04 1.79423e+04 1.70240e+02 3.43978e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57170e+04 -2.36498e+03 -2.58836e+05 6.37212e+02 -1.44043e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47077e+04 -8.93350e+04 1.57651e+06 2.92827e+02 2.42021e+02 Constr. rmsd 3.00019e-06 DD step 43741999 vol min/aver 0.340 load imb.: force 13.7% pme mesh/force 1.049 Step Time 43742000 87484.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50374e+03 2.40872e+04 1.81010e+04 1.78976e+02 3.50591e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58332e+04 -2.52365e+03 -2.59150e+05 5.89148e+02 -1.44874e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51155e+04 -8.97586e+04 1.57670e+06 2.95010e+02 5.24017e+01 Constr. rmsd 3.05385e-06 DD step 43742999 vol min/aver 0.321 load imb.: force 11.4% pme mesh/force 1.063 Step Time 43743000 87486.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39864e+03 2.45203e+04 1.78232e+04 2.05725e+02 3.34234e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57416e+04 -2.09297e+03 -2.58796e+05 5.82292e+02 -1.44275e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43978e+04 -8.98772e+04 1.57659e+06 2.91168e+02 1.94861e+02 Constr. rmsd 3.01431e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43743999 vol min/aver 0.328! load imb.: force 12.6% pme mesh/force 1.077 Step Time 43744000 87488.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53734e+03 2.41180e+04 1.78649e+04 1.90304e+02 3.52603e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59418e+04 -2.33402e+03 -2.59404e+05 6.59282e+02 -1.44900e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50896e+04 -8.98108e+04 1.57659e+06 2.94871e+02 3.28813e+02 Constr. rmsd 2.91064e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43744999 vol min/aver 0.334! load imb.: force 10.8% pme mesh/force 1.038 Step Time 43745000 87490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42505e+03 2.41688e+04 1.78500e+04 1.83483e+02 3.29420e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58093e+04 -2.73549e+03 -2.58839e+05 6.44571e+02 -1.45200e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52923e+04 -8.99072e+04 1.57667e+06 2.95956e+02 -6.86844e+02 Constr. rmsd 2.92989e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43745999 vol min/aver 0.364! load imb.: force 13.0% pme mesh/force 1.092 Step Time 43746000 87492.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52461e+03 2.42611e+04 1.78668e+04 1.59631e+02 3.51548e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59738e+04 -2.12151e+03 -2.59202e+05 6.22456e+02 -1.44400e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51992e+04 -8.92009e+04 1.57676e+06 2.95458e+02 2.96508e+02 Constr. rmsd 2.99667e-06 DD step 43746999 vol min/aver 0.358 load imb.: force 14.1% pme mesh/force 1.052 Step Time 43747000 87494.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47085e+03 2.49300e+04 1.80845e+04 1.56602e+02 3.43554e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56932e+04 -2.18968e+03 -2.59166e+05 6.26481e+02 -1.43958e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48699e+04 -8.90881e+04 1.57691e+06 2.93695e+02 5.04153e+02 Constr. rmsd 3.00371e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43747999 vol min/aver 0.357! load imb.: force 9.1% pme mesh/force 1.088 Step Time 43748000 87496.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37002e+03 2.41507e+04 1.81717e+04 2.13984e+02 3.51165e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59719e+04 -2.14986e+03 -2.59300e+05 6.46948e+02 -1.44413e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52894e+04 -8.91240e+04 1.57684e+06 2.95940e+02 4.61830e+02 Constr. rmsd 2.98580e-06 DD step 43748999 vol min/aver 0.362 load imb.: force 9.6% pme mesh/force 1.091 Step Time 43749000 87498.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67396e+03 2.40595e+04 1.79917e+04 2.13725e+02 3.50453e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60395e+04 -2.03428e+03 -2.59808e+05 6.33040e+02 -1.44726e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48431e+04 -8.98828e+04 1.57700e+06 2.93552e+02 1.19474e+02 Constr. rmsd 2.91674e-06 DD step 43749999 vol min/aver 0.357 load imb.: force 9.2% pme mesh/force 1.071 Step Time 43750000 87500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35663e+03 2.45319e+04 1.81260e+04 2.08124e+02 3.57140e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57744e+04 -2.02028e+03 -2.59205e+05 5.60922e+02 -1.44096e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56167e+04 -8.84789e+04 1.57713e+06 2.97693e+02 7.99226e+02 Constr. rmsd 3.09173e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43750999 vol min/aver 0.372! load imb.: force 8.1% pme mesh/force 1.092 Step Time 43751000 87502.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53238e+03 2.40373e+04 1.78345e+04 2.02710e+02 3.41164e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59447e+04 -1.86416e+03 -2.60041e+05 6.36747e+02 -1.45305e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51407e+04 -9.01644e+04 1.57702e+06 2.95145e+02 1.04107e+02 Constr. rmsd 2.90423e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43751999 vol min/aver 0.365! load imb.: force 8.6% pme mesh/force 1.105 Step Time 43752000 87504.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58493e+03 2.43078e+04 1.79939e+04 1.74517e+02 3.45275e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59015e+04 -1.87655e+03 -2.59866e+05 6.43390e+02 -1.44683e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56484e+04 -8.90350e+04 1.57710e+06 2.97862e+02 1.58272e+02 Constr. rmsd 2.89746e-06 DD step 43752999 vol min/aver 0.372 load imb.: force 11.0% pme mesh/force 1.070 Step Time 43753000 87506.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61511e+03 2.40572e+04 1.80893e+04 1.81491e+02 3.51315e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60699e+04 -2.33931e+03 -2.58647e+05 5.91664e+02 -1.43869e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55496e+04 -8.83192e+04 1.57705e+06 2.97334e+02 -3.57153e+01 Constr. rmsd 2.95996e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43753999 vol min/aver 0.355! load imb.: force 10.6% pme mesh/force 1.068 Step Time 43754000 87508.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54897e+03 2.43938e+04 1.79901e+04 2.08778e+02 3.53355e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57456e+04 -2.49724e+03 -2.58554e+05 6.12920e+02 -1.44018e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57606e+04 -8.82570e+04 1.57705e+06 2.98463e+02 2.17657e+02 Constr. rmsd 2.99203e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43754999 vol min/aver 0.353! load imb.: force 8.3% pme mesh/force 1.086 Step Time 43755000 87510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54622e+03 2.40483e+04 1.78530e+04 1.94650e+02 3.36248e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57144e+04 -2.03382e+03 -2.59205e+05 6.29857e+02 -1.44890e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58307e+04 -8.90595e+04 1.57716e+06 2.98838e+02 -5.00558e+02 Constr. rmsd 3.03862e-06 DD step 43755999 vol min/aver 0.354 load imb.: force 8.8% pme mesh/force 1.110 Step Time 43756000 87512.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41486e+03 2.46140e+04 1.78951e+04 1.71930e+02 3.34506e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57763e+04 -2.92313e+03 -2.58152e+05 6.33312e+02 -1.44224e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53421e+04 -8.88824e+04 1.57717e+06 2.96223e+02 -1.83831e+02 Constr. rmsd 2.98277e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43756999 vol min/aver 0.330! load imb.: force 9.2% pme mesh/force 1.139 Step Time 43757000 87514.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47826e+03 2.44029e+04 1.78854e+04 1.50262e+02 3.52534e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60134e+04 -2.48793e+03 -2.59211e+05 6.05686e+02 -1.44638e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54513e+04 -8.91862e+04 1.57719e+06 2.96807e+02 -1.91341e+02 Constr. rmsd 3.05275e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43757999 vol min/aver 0.322! load imb.: force 10.8% pme mesh/force 1.087 Step Time 43758000 87516.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52940e+03 2.44690e+04 1.79164e+04 2.04017e+02 3.42866e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58168e+04 -1.91086e+03 -2.58951e+05 6.50999e+02 -1.43847e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50236e+04 -8.88232e+04 1.57726e+06 2.94518e+02 6.37787e+02 Constr. rmsd 3.01900e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43758999 vol min/aver 0.301! load imb.: force 9.3% pme mesh/force 1.081 Step Time 43759000 87518.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44540e+03 2.42378e+04 1.80035e+04 2.00631e+02 3.39687e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59269e+04 -1.91168e+03 -2.59289e+05 6.10261e+02 -1.44380e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55856e+04 -8.87941e+04 1.57716e+06 2.97526e+02 1.74252e+02 Constr. rmsd 3.00488e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43759999 vol min/aver 0.318! load imb.: force 12.4% pme mesh/force 1.094 Step Time 43760000 87520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60908e+03 2.42052e+04 1.78671e+04 2.08357e+02 3.31090e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59079e+04 -2.88284e+03 -2.58030e+05 6.42381e+02 -1.44162e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55317e+04 -8.86306e+04 1.57717e+06 2.97238e+02 -2.81076e+02 Constr. rmsd 3.03516e-06 DD step 43760999 vol min/aver 0.328 load imb.: force 10.4% pme mesh/force 1.093 Step Time 43761000 87522.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52956e+03 2.43535e+04 1.79088e+04 1.98056e+02 3.42269e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59355e+04 -1.99701e+03 -2.58577e+05 6.42204e+02 -1.43584e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51654e+04 -8.84186e+04 1.57718e+06 2.95277e+02 4.79031e+01 Constr. rmsd 2.97041e-06 DD step 43761999 vol min/aver 0.301 load imb.: force 10.2% pme mesh/force 1.097 Step Time 43762000 87524.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33558e+03 2.40793e+04 1.78856e+04 2.19148e+02 3.39720e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58726e+04 -1.52292e+03 -2.60198e+05 6.52215e+02 -1.45279e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47349e+04 -9.05442e+04 1.57724e+06 2.92973e+02 -5.70809e+02 Constr. rmsd 3.09506e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43762999 vol min/aver 0.280! load imb.: force 11.2% pme mesh/force 1.099 Step Time 43763000 87526.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39594e+03 2.47487e+04 1.78357e+04 1.64793e+02 3.38250e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59360e+04 -2.07732e+03 -2.58782e+05 6.12273e+02 -1.43783e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49158e+04 -8.88673e+04 1.57737e+06 2.93941e+02 4.07161e+02 Constr. rmsd 3.09471e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43763999 vol min/aver 0.283! load imb.: force 10.7% pme mesh/force 1.065 Step Time 43764000 87528.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42864e+03 2.42318e+04 1.81241e+04 1.94031e+02 3.47729e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61296e+04 -2.12453e+03 -2.59676e+05 6.04708e+02 -1.44610e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58828e+04 -8.87275e+04 1.57738e+06 2.99117e+02 -1.89145e+02 Constr. rmsd 3.07649e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43764999 vol min/aver 0.307! load imb.: force 11.9% pme mesh/force 1.049 Step Time 43765000 87530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51394e+03 2.42621e+04 1.80037e+04 1.85802e+02 3.45764e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61925e+04 -2.26607e+03 -2.59463e+05 6.04232e+02 -1.44509e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57256e+04 -8.87837e+04 1.57759e+06 2.98275e+02 -1.64556e+02 Constr. rmsd 2.93005e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43765999 vol min/aver 0.310! load imb.: force 13.4% pme mesh/force 1.041 Step Time 43766000 87532.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46882e+03 2.39539e+04 1.79873e+04 1.59758e+02 3.52671e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61101e+04 -2.80249e+03 -2.58893e+05 6.01254e+02 -1.44887e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53031e+04 -8.95842e+04 1.57763e+06 2.96014e+02 -2.01741e+01 Constr. rmsd 3.00789e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43766999 vol min/aver 0.332! load imb.: force 9.9% pme mesh/force 1.086 Step Time 43767000 87534.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57296e+03 2.41749e+04 1.79710e+04 1.97030e+02 3.48983e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60956e+04 -1.98004e+03 -2.59694e+05 6.02177e+02 -1.44571e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46803e+04 -8.98906e+04 1.57779e+06 2.92681e+02 6.90274e+02 Constr. rmsd 2.91888e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43767999 vol min/aver 0.334! load imb.: force 11.7% pme mesh/force 1.085 Step Time 43768000 87536.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45038e+03 2.43484e+04 1.79795e+04 1.62346e+02 3.38299e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57841e+04 -1.88773e+03 -2.59345e+05 6.06023e+02 -1.44519e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51192e+04 -8.93993e+04 1.57765e+06 2.95030e+02 4.77071e+02 Constr. rmsd 3.03804e-06 DD step 43768999 vol min/aver 0.330 load imb.: force 11.5% pme mesh/force 1.040 Step Time 43769000 87538.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46755e+03 2.40494e+04 1.79092e+04 1.75094e+02 3.45846e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59569e+04 -1.51617e+03 -2.59816e+05 5.81644e+02 -1.44734e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56368e+04 -8.90974e+04 1.57764e+06 2.97800e+02 9.54681e+01 Constr. rmsd 3.02212e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43769999 vol min/aver 0.356! load imb.: force 9.1% pme mesh/force 1.077 Step Time 43770000 87540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56084e+03 2.40027e+04 1.80251e+04 1.79973e+02 3.49000e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58889e+04 -1.86540e+03 -2.59644e+05 6.45896e+02 -1.44716e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48751e+04 -8.98408e+04 1.57765e+06 2.93723e+02 -7.08074e+01 Constr. rmsd 3.05775e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43770999 vol min/aver 0.349! load imb.: force 10.7% pme mesh/force 1.067 Step Time 43771000 87542.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34045e+03 2.41461e+04 1.78199e+04 1.92324e+02 3.45461e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58408e+04 -1.70800e+03 -2.59572e+05 6.47856e+02 -1.44838e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52129e+04 -8.96251e+04 1.57784e+06 2.95531e+02 2.97618e+02 Constr. rmsd 3.06666e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43771999 vol min/aver 0.345! load imb.: force 12.3% pme mesh/force 1.077 Step Time 43772000 87544.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50271e+03 2.43037e+04 1.79793e+04 1.60444e+02 3.41568e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59635e+04 -2.28184e+03 -2.59085e+05 6.35118e+02 -1.44406e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54102e+04 -8.89962e+04 1.57786e+06 2.96587e+02 -2.11659e+02 Constr. rmsd 2.98507e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43772999 vol min/aver 0.357! load imb.: force 9.8% pme mesh/force 1.064 Step Time 43773000 87546.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46325e+03 2.46192e+04 1.78492e+04 1.87408e+02 3.30097e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57168e+04 -1.93416e+03 -2.58864e+05 6.20871e+02 -1.44040e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52829e+04 -8.87574e+04 1.57786e+06 2.95906e+02 5.29436e+02 Constr. rmsd 2.92964e-06 DD step 43773999 vol min/aver 0.351 load imb.: force 10.3% pme mesh/force 1.105 Step Time 43774000 87548.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47268e+03 2.44701e+04 1.81117e+04 1.86517e+02 3.38031e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55680e+04 -2.55131e+03 -2.58150e+05 6.03157e+02 -1.43909e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58168e+04 -8.80918e+04 1.57778e+06 2.98763e+02 2.44166e+02 Constr. rmsd 3.11154e-06 DD step 43774999 vol min/aver 0.343 load imb.: force 12.2% pme mesh/force 1.074 Step Time 43775000 87550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37019e+03 2.41004e+04 1.78377e+04 1.79780e+02 3.42064e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55255e+04 -2.33781e+03 -2.58649e+05 6.13132e+02 -1.44939e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49829e+04 -8.99563e+04 1.57771e+06 2.94300e+02 -2.78426e+02 Constr. rmsd 2.87275e-06 DD step 43775999 vol min/aver 0.339 load imb.: force 10.6% pme mesh/force 1.068 Step Time 43776000 87552.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55862e+03 2.45348e+04 1.77575e+04 1.93779e+02 3.38464e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58102e+04 -2.23894e+03 -2.58192e+05 6.34014e+02 -1.43557e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49787e+04 -8.85782e+04 1.57786e+06 2.94277e+02 1.79034e+02 Constr. rmsd 2.87582e-06 DD step 43776999 vol min/aver 0.357 load imb.: force 12.1% pme mesh/force 1.086 Step Time 43777000 87554.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61601e+03 2.42623e+04 1.76726e+04 1.67277e+02 3.40562e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59992e+04 -2.51540e+03 -2.58176e+05 6.62893e+02 -1.43906e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59863e+04 -8.79193e+04 1.57783e+06 2.99671e+02 1.33240e+02 Constr. rmsd 3.01896e-06 DD step 43777999 vol min/aver 0.347 load imb.: force 10.7% pme mesh/force 1.072 Step Time 43778000 87556.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57426e+03 2.44568e+04 1.79292e+04 1.83413e+02 3.36044e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58987e+04 -2.48535e+03 -2.57989e+05 6.25288e+02 -1.43446e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53609e+04 -8.80851e+04 1.57784e+06 2.96323e+02 -3.71511e+02 Constr. rmsd 3.05495e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43778999 vol min/aver 0.336! load imb.: force 11.1% pme mesh/force 1.070 Step Time 43779000 87558.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44920e+03 2.37536e+04 1.78674e+04 1.59891e+02 3.41333e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60835e+04 -1.58760e+03 -2.59145e+05 6.17411e+02 -1.44389e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52542e+04 -8.91345e+04 1.57782e+06 2.95752e+02 2.18095e+02 Constr. rmsd 3.27123e-06 DD step 43779999 vol min/aver 0.335 load imb.: force 11.2% pme mesh/force 1.084 Step Time 43780000 87560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50084e+03 2.40564e+04 1.80381e+04 1.60593e+02 3.45692e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61142e+04 -2.26930e+03 -2.58864e+05 6.08664e+02 -1.44198e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54769e+04 -8.87207e+04 1.57783e+06 2.96944e+02 -3.61439e+02 Constr. rmsd 2.91987e-06 DD step 43780999 vol min/aver 0.332 load imb.: force 11.1% pme mesh/force 1.097 Step Time 43781000 87562.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42897e+03 2.43283e+04 1.81246e+04 1.95818e+02 3.36621e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59405e+04 -1.80830e+03 -2.60075e+05 6.60907e+02 -1.44838e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57762e+04 -8.90617e+04 1.57791e+06 2.98546e+02 -2.82276e+02 Constr. rmsd 2.94369e-06 DD step 43781999 vol min/aver 0.328 load imb.: force 8.6% pme mesh/force 1.139 Step Time 43782000 87564.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46885e+03 2.43562e+04 1.77703e+04 2.11672e+02 3.49835e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59972e+04 -2.06680e+03 -2.59497e+05 6.09996e+02 -1.44651e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56922e+04 -8.89587e+04 1.57796e+06 2.98097e+02 -1.53242e+02 Constr. rmsd 2.95389e-06 DD step 43782999 vol min/aver 0.344 load imb.: force 10.4% pme mesh/force 1.077 Step Time 43783000 87566.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44681e+03 2.43601e+04 1.80625e+04 2.20191e+02 3.35635e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59945e+04 -2.38945e+03 -2.58518e+05 6.54433e+02 -1.43812e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56601e+04 -8.81523e+04 1.57804e+06 2.97925e+02 -7.54335e+01 Constr. rmsd 3.03227e-06 DD step 43783999 vol min/aver 0.333 load imb.: force 14.3% pme mesh/force 1.084 Step Time 43784000 87568.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63887e+03 2.43665e+04 1.79160e+04 1.84374e+02 3.51825e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61821e+04 -2.19543e+03 -2.58882e+05 6.35013e+02 -1.43636e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50191e+04 -8.86168e+04 1.57814e+06 2.94494e+02 2.50201e+02 Constr. rmsd 2.96351e-06 DD step 43784999 vol min/aver 0.312 load imb.: force 15.8% pme mesh/force 1.065 Step Time 43785000 87570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46338e+03 2.44649e+04 1.79085e+04 2.15332e+02 3.39131e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58587e+04 -2.35958e+03 -2.58452e+05 6.63151e+02 -1.43846e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55332e+04 -8.83133e+04 1.57821e+06 2.97245e+02 1.50993e+02 Constr. rmsd 2.94323e-06 DD step 43785999 vol min/aver 0.329 load imb.: force 12.3% pme mesh/force 1.050 Step Time 43786000 87572.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36717e+03 2.40422e+04 1.78837e+04 1.89580e+02 3.42232e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60921e+04 -1.64157e+03 -2.59547e+05 6.16397e+02 -1.44575e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54247e+04 -8.91501e+04 1.57826e+06 2.96665e+02 1.60706e+02 Constr. rmsd 2.92271e-06 DD step 43786999 vol min/aver 0.318 load imb.: force 8.8% pme mesh/force 1.115 Step Time 43787000 87574.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32083e+03 2.45468e+04 1.77838e+04 2.16238e+02 3.40561e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61987e+04 -2.56596e+03 -2.58372e+05 6.51608e+02 -1.43814e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60214e+04 -8.77928e+04 1.57834e+06 2.99859e+02 -1.46385e+02 Constr. rmsd 3.01160e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43787999 vol min/aver 0.333! load imb.: force 11.4% pme mesh/force 1.081 Step Time 43788000 87576.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69201e+03 2.44115e+04 1.78515e+04 2.19343e+02 3.29692e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58172e+04 -2.42018e+03 -2.58338e+05 6.46016e+02 -1.43824e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57099e+04 -8.81141e+04 1.57839e+06 2.98192e+02 -6.46357e+02 Constr. rmsd 3.19543e-06 DD step 43788999 vol min/aver 0.342 load imb.: force 15.1% pme mesh/force 1.032 Step Time 43789000 87578.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47709e+03 2.43434e+04 1.79959e+04 2.16821e+02 3.39676e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59189e+04 -2.33104e+03 -2.58214e+05 6.03430e+02 -1.43593e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56813e+04 -8.79118e+04 1.57834e+06 2.98038e+02 1.49185e+02 Constr. rmsd 3.01394e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43789999 vol min/aver 0.318! load imb.: force 11.7% pme mesh/force 1.039 Step Time 43790000 87580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50822e+03 2.43746e+04 1.80268e+04 2.11545e+02 3.61264e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62929e+04 -2.61188e+03 -2.58594e+05 6.42801e+02 -1.43536e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55609e+04 -8.79752e+04 1.57839e+06 2.97394e+02 9.84086e+01 Constr. rmsd 3.12568e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43790999 vol min/aver 0.338! load imb.: force 11.8% pme mesh/force 1.055 Step Time 43791000 87582.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45867e+03 2.41819e+04 1.79807e+04 1.81962e+02 3.48866e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60360e+04 -2.33547e+03 -2.58933e+05 6.47721e+02 -1.44293e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53500e+04 -8.89428e+04 1.57846e+06 2.96265e+02 -1.67956e+02 Constr. rmsd 3.05041e-06 DD step 43791999 vol min/aver 0.339 load imb.: force 13.5% pme mesh/force 1.052 Step Time 43792000 87584.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61075e+03 2.45294e+04 1.79000e+04 2.04913e+02 3.39655e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59400e+04 -2.32114e+03 -2.59179e+05 6.15929e+02 -1.44303e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50740e+04 -8.92289e+04 1.57835e+06 2.94788e+02 -7.11940e+02 Constr. rmsd 2.93012e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43792999 vol min/aver 0.347! load imb.: force 13.8% pme mesh/force 1.054 Step Time 43793000 87586.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49006e+03 2.44876e+04 1.79812e+04 2.08919e+02 3.47742e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62903e+04 -2.74233e+03 -2.58167e+05 5.94678e+02 -1.43379e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53188e+04 -8.80605e+04 1.57844e+06 2.96098e+02 -2.54542e+02 Constr. rmsd 2.92264e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43793999 vol min/aver 0.346! load imb.: force 10.2% pme mesh/force 1.076 Step Time 43794000 87588.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55155e+03 2.43988e+04 1.79006e+04 1.50629e+02 3.41239e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62367e+04 -1.87993e+03 -2.59557e+05 5.85114e+02 -1.44201e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55062e+04 -8.86945e+04 1.57854e+06 2.97101e+02 -6.96634e+01 Constr. rmsd 2.94422e-06 DD step 43794999 vol min/aver 0.336 load imb.: force 7.8% pme mesh/force 1.057 Step Time 43795000 87590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49477e+03 2.49028e+04 1.80277e+04 1.75309e+02 3.41713e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62348e+04 -2.40255e+03 -2.58723e+05 6.26320e+02 -1.43247e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54430e+04 -8.78041e+04 1.57859e+06 2.96763e+02 -1.86968e+02 Constr. rmsd 3.11482e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43795999 vol min/aver 0.355! load imb.: force 10.5% pme mesh/force 1.091 Step Time 43796000 87592.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50071e+03 2.44976e+04 1.78783e+04 1.89349e+02 3.45412e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61757e+04 -2.18489e+03 -2.58453e+05 6.38160e+02 -1.43305e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57162e+04 -8.75884e+04 1.57873e+06 2.98225e+02 6.39729e+02 Constr. rmsd 3.07705e-06 DD step 43796999 vol min/aver 0.363 load imb.: force 10.8% pme mesh/force 1.061 Step Time 43797000 87594.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48936e+03 2.47120e+04 1.78650e+04 1.77164e+02 3.36160e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61678e+04 -2.73730e+03 -2.58764e+05 6.45105e+02 -1.44083e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57053e+04 -8.83775e+04 1.57879e+06 2.98167e+02 -3.84253e+01 Constr. rmsd 3.01478e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43797999 vol min/aver 0.364! load imb.: force 9.1% pme mesh/force 1.067 Step Time 43798000 87596.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63068e+03 2.42640e+04 1.79749e+04 1.95064e+02 3.51567e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61012e+04 -1.45360e+03 -2.59981e+05 5.78605e+02 -1.44174e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52934e+04 -8.88810e+04 1.57875e+06 2.95962e+02 1.79559e+02 Constr. rmsd 3.05483e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43798999 vol min/aver 0.349! load imb.: force 11.9% pme mesh/force 1.067 Step Time 43799000 87598.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48766e+03 2.46146e+04 1.78816e+04 2.30054e+02 3.27969e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60329e+04 -2.14933e+03 -2.59096e+05 5.65072e+02 -1.44154e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57364e+04 -8.84172e+04 1.57876e+06 2.98333e+02 -6.95149e+01 Constr. rmsd 2.98282e-06 DD step 43799999 vol min/aver 0.343 load imb.: force 10.9% pme mesh/force 1.051 Step Time 43800000 87600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39178e+03 2.42509e+04 1.79678e+04 1.79856e+02 3.36542e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59420e+04 -1.70274e+03 -2.59220e+05 6.17867e+02 -1.44207e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57427e+04 -8.84646e+04 1.57875e+06 2.98367e+02 1.39361e+02 Constr. rmsd 3.03938e-06 DD step 43800999 vol min/aver 0.363 load imb.: force 11.9% pme mesh/force 1.082 Step Time 43801000 87602.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44411e+03 2.41719e+04 1.77593e+04 1.64914e+02 3.54208e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62103e+04 -2.00547e+03 -2.59308e+05 6.09396e+02 -1.44412e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52380e+04 -8.91740e+04 1.57880e+06 2.95666e+02 2.86915e+02 Constr. rmsd 3.04340e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43801999 vol min/aver 0.370! load imb.: force 14.1% pme mesh/force 1.056 Step Time 43802000 87604.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56718e+03 2.41210e+04 1.80055e+04 2.36699e+02 3.46250e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57491e+04 -2.97364e+03 -2.57073e+05 6.07818e+02 -1.43297e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59678e+04 -8.73289e+04 1.57879e+06 2.99572e+02 -2.89139e+02 Constr. rmsd 3.08720e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43802999 vol min/aver 0.377! load imb.: force 12.9% pme mesh/force 1.069 Step Time 43803000 87606.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39668e+03 2.39210e+04 1.80626e+04 1.82442e+02 3.51352e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59018e+04 -1.64802e+03 -2.59381e+05 6.04906e+02 -1.44446e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53794e+04 -8.90662e+04 1.57890e+06 2.96422e+02 7.75225e+02 Constr. rmsd 3.03818e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43803999 vol min/aver 0.376! load imb.: force 10.5% pme mesh/force 1.092 Step Time 43804000 87608.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54159e+03 2.41341e+04 1.78798e+04 1.68095e+02 3.41227e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60112e+04 -2.28703e+03 -2.58387e+05 6.15314e+02 -1.43912e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51959e+04 -8.87159e+04 1.57882e+06 2.95440e+02 -6.45960e+02 Constr. rmsd 3.01978e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43804999 vol min/aver 0.356! load imb.: force 11.3% pme mesh/force 1.052 Step Time 43805000 87610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50818e+03 2.43253e+04 1.78920e+04 2.14952e+02 3.42993e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60598e+04 -1.89888e+03 -2.59194e+05 5.91579e+02 -1.44071e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51515e+04 -8.89198e+04 1.57898e+06 2.95202e+02 -1.74960e+02 Constr. rmsd 2.90673e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43805999 vol min/aver 0.378! load imb.: force 11.6% pme mesh/force 1.064 Step Time 43806000 87612.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46445e+03 2.45852e+04 1.79604e+04 2.05119e+02 3.43120e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60330e+04 -3.17515e+03 -2.58024e+05 6.44210e+02 -1.43875e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52763e+04 -8.85990e+04 1.57912e+06 2.95870e+02 -1.66036e+02 Constr. rmsd 2.90774e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43806999 vol min/aver 0.374! load imb.: force 8.7% pme mesh/force 1.089 Step Time 43807000 87614.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45476e+03 2.44536e+04 1.80956e+04 1.63718e+02 3.40773e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60471e+04 -1.88326e+03 -2.59355e+05 6.35375e+02 -1.43980e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56804e+04 -8.82996e+04 1.57916e+06 2.98033e+02 1.38255e+02 Constr. rmsd 3.03445e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43807999 vol min/aver 0.367! load imb.: force 10.3% pme mesh/force 1.087 Step Time 43808000 87616.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56302e+03 2.40642e+04 1.80133e+04 1.49576e+02 3.46049e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60177e+04 -2.70078e+03 -2.58486e+05 6.26128e+02 -1.44293e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52533e+04 -8.90393e+04 1.57917e+06 2.95747e+02 -2.38554e+02 Constr. rmsd 2.94887e-06 DD step 43808999 vol min/aver 0.367 load imb.: force 12.4% pme mesh/force 1.065 Step Time 43809000 87618.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40746e+03 2.42182e+04 1.80743e+04 2.04954e+02 3.43061e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59790e+04 -2.53161e+03 -2.58889e+05 6.21447e+02 -1.44485e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51536e+04 -8.93309e+04 1.57918e+06 2.95214e+02 -8.85034e+01 Constr. rmsd 2.96135e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43809999 vol min/aver 0.373! load imb.: force 9.1% pme mesh/force 1.062 Step Time 43810000 87620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46934e+03 2.45840e+04 1.78930e+04 2.03822e+02 3.37986e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58010e+04 -1.54437e+03 -2.59537e+05 6.71428e+02 -1.44079e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56685e+04 -8.84101e+04 1.57920e+06 2.97970e+02 1.61344e+02 Constr. rmsd 2.96046e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43810999 vol min/aver 0.369! load imb.: force 9.1% pme mesh/force 1.041 Step Time 43811000 87622.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47172e+03 2.41124e+04 1.79207e+04 1.89238e+02 3.43002e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60564e+04 -2.33144e+03 -2.58581e+05 5.85632e+02 -1.44146e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51462e+04 -8.89998e+04 1.57926e+06 2.95174e+02 -2.70871e+02 Constr. rmsd 2.92529e-06 DD step 43811999 vol min/aver 0.356 load imb.: force 8.6% pme mesh/force 1.078 Step Time 43812000 87624.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45654e+03 2.43922e+04 1.78528e+04 1.91805e+02 3.45916e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59017e+04 -2.71820e+03 -2.58279e+05 6.29730e+02 -1.44114e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56073e+04 -8.85064e+04 1.57923e+06 2.97642e+02 -1.17681e+02 Constr. rmsd 3.01402e-06 DD step 43812999 vol min/aver 0.338 load imb.: force 11.4% pme mesh/force 1.080 Step Time 43813000 87626.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51171e+03 2.45336e+04 1.78802e+04 2.10413e+02 3.60167e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60502e+04 -2.18087e+03 -2.58832e+05 5.90748e+02 -1.43635e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52951e+04 -8.83395e+04 1.57931e+06 2.95971e+02 2.41920e+02 Constr. rmsd 2.94981e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43813999 vol min/aver 0.361! load imb.: force 9.7% pme mesh/force 1.094 Step Time 43814000 87628.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38604e+03 2.45714e+04 1.79449e+04 1.86273e+02 3.37985e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56634e+04 -1.52799e+03 -2.59577e+05 6.25226e+02 -1.44348e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56556e+04 -8.86920e+04 1.57931e+06 2.97901e+02 1.27769e+02 Constr. rmsd 3.00746e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43814999 vol min/aver 0.330! load imb.: force 11.9% pme mesh/force 1.099 Step Time 43815000 87630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47411e+03 2.45555e+04 1.78294e+04 2.06363e+02 3.53715e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58880e+04 -2.70853e+03 -2.57899e+05 6.40402e+02 -1.43477e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48974e+04 -8.85792e+04 1.57936e+06 2.93842e+02 6.96510e+01 Constr. rmsd 2.91014e-06 DD step 43815999 vol min/aver 0.330 load imb.: force 9.4% pme mesh/force 1.115 Step Time 43816000 87632.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65707e+03 2.43448e+04 1.76663e+04 1.50754e+02 3.40651e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57375e+04 -2.23689e+03 -2.58285e+05 6.58297e+02 -1.43901e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57058e+04 -8.81951e+04 1.57928e+06 2.98170e+02 -2.51328e+02 Constr. rmsd 3.12829e-06 DD step 43816999 vol min/aver 0.342 load imb.: force 11.9% pme mesh/force 1.133 Step Time 43817000 87634.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65427e+03 2.42440e+04 1.78501e+04 1.89660e+02 3.47061e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60647e+04 -2.44083e+03 -2.58157e+05 6.33988e+02 -1.43490e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51284e+04 -8.83617e+04 1.57931e+06 2.95079e+02 -2.21340e+02 Constr. rmsd 2.90687e-06 DD step 43817999 vol min/aver 0.340 load imb.: force 12.3% pme mesh/force 1.094 Step Time 43818000 87636.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62828e+03 2.41670e+04 1.78487e+04 1.57629e+02 3.46625e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59914e+04 -1.67153e+03 -2.59970e+05 6.25089e+02 -1.44758e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58007e+04 -8.89568e+04 1.57936e+06 2.98678e+02 -6.11613e+01 Constr. rmsd 2.95011e-06 DD step 43818999 vol min/aver 0.338 load imb.: force 9.9% pme mesh/force 1.086 Step Time 43819000 87638.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56954e+03 2.43142e+04 1.80085e+04 1.92778e+02 3.33468e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56924e+04 -1.36105e+03 -2.59950e+05 6.50397e+02 -1.44548e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48496e+04 -8.96986e+04 1.57950e+06 2.93586e+02 -1.78616e+02 Constr. rmsd 2.99098e-06 DD step 43819999 vol min/aver 0.304 load imb.: force 10.2% pme mesh/force 1.053 Step Time 43820000 87640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35778e+03 2.43600e+04 1.78416e+04 1.70500e+02 3.43677e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60810e+04 -2.20134e+03 -2.59740e+05 6.11443e+02 -1.45082e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45829e+04 -9.04991e+04 1.57953e+06 2.92159e+02 2.42409e+02 Constr. rmsd 3.03123e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43820999 vol min/aver 0.302! load imb.: force 12.0% pme mesh/force 1.098 Step Time 43821000 87642.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58112e+03 2.42457e+04 1.76887e+04 1.87277e+02 3.41436e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60027e+04 -1.85928e+03 -2.59786e+05 6.54005e+02 -1.44872e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48208e+04 -9.00508e+04 1.57958e+06 2.93432e+02 1.22226e+01 Constr. rmsd 2.90248e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43821999 vol min/aver 0.325! load imb.: force 9.9% pme mesh/force 1.073 Step Time 43822000 87644.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54273e+03 2.46008e+04 1.78915e+04 1.95250e+02 3.38254e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60316e+04 -2.48277e+03 -2.58776e+05 6.28789e+02 -1.43985e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53933e+04 -8.85921e+04 1.57961e+06 2.96497e+02 -3.20334e+02 Constr. rmsd 3.00684e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43822999 vol min/aver 0.322! load imb.: force 12.1% pme mesh/force 1.031 Step Time 43823000 87646.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59426e+03 2.43127e+04 1.78409e+04 1.98220e+02 3.54310e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59996e+04 -1.82543e+03 -2.58938e+05 6.18617e+02 -1.43656e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54683e+04 -8.81876e+04 1.57955e+06 2.96898e+02 6.65576e+02 Constr. rmsd 3.02120e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43823999 vol min/aver 0.326! load imb.: force 11.4% pme mesh/force 1.055 Step Time 43824000 87648.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45206e+03 2.48335e+04 1.79808e+04 1.93763e+02 3.34799e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56775e+04 -2.21988e+03 -2.58185e+05 6.48677e+02 -1.43271e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48998e+04 -8.83709e+04 1.57974e+06 2.93855e+02 2.12788e+02 Constr. rmsd 2.90551e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43824999 vol min/aver 0.344! load imb.: force 11.2% pme mesh/force 1.098 Step Time 43825000 87650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50423e+03 2.47077e+04 1.79993e+04 2.00536e+02 3.48635e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57476e+04 -2.28259e+03 -2.58691e+05 6.56648e+02 -1.43672e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57697e+04 -8.79020e+04 1.57977e+06 2.98511e+02 -2.91332e+02 Constr. rmsd 3.03430e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43825999 vol min/aver 0.331! load imb.: force 10.9% pme mesh/force 1.082 Step Time 43826000 87652.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57661e+03 2.39303e+04 1.79194e+04 1.84540e+02 3.40747e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57825e+04 -1.87423e+03 -2.59023e+05 6.28447e+02 -1.44468e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49657e+04 -8.95019e+04 1.57961e+06 2.94208e+02 -2.80673e+02 Constr. rmsd 2.91942e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43826999 vol min/aver 0.325! load imb.: force 10.3% pme mesh/force 1.106 Step Time 43827000 87654.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59236e+03 2.40423e+04 1.77918e+04 1.62752e+02 3.45525e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58806e+04 -1.61195e+03 -2.59839e+05 6.48887e+02 -1.44877e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51849e+04 -8.96925e+04 1.57952e+06 2.95381e+02 -2.64825e+02 Constr. rmsd 3.01348e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43827999 vol min/aver 0.326! load imb.: force 11.1% pme mesh/force 1.078 Step Time 43828000 87656.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46404e+03 2.42718e+04 1.80220e+04 2.19163e+02 3.48799e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60239e+04 -1.89063e+03 -2.59998e+05 6.10302e+02 -1.44790e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.39085e+04 -9.08813e+04 1.57987e+06 2.88549e+02 2.03603e+02 Constr. rmsd 2.89466e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43828999 vol min/aver 0.338! load imb.: force 9.1% pme mesh/force 1.110 Step Time 43829000 87658.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44948e+03 2.40982e+04 1.80350e+04 2.16928e+02 3.47037e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59690e+04 -1.94539e+03 -2.59951e+05 6.32834e+02 -1.45025e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50997e+04 -8.99250e+04 1.57983e+06 2.94925e+02 -2.06541e+01 Constr. rmsd 3.06429e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43829999 vol min/aver 0.360! load imb.: force 11.6% pme mesh/force 1.082 Step Time 43830000 87660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46165e+03 2.44928e+04 1.78230e+04 1.65743e+02 3.40579e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60412e+04 -1.77866e+03 -2.59380e+05 6.13982e+02 -1.44154e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44538e+04 -8.97003e+04 1.58002e+06 2.91468e+02 2.83494e+02 Constr. rmsd 3.06323e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43830999 vol min/aver 0.358! load imb.: force 11.1% pme mesh/force 1.099 Step Time 43831000 87662.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52892e+03 2.43803e+04 1.79931e+04 2.24618e+02 3.50789e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60462e+04 -1.86305e+03 -2.59713e+05 5.92670e+02 -1.44302e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48932e+04 -8.94092e+04 1.58001e+06 2.93820e+02 2.03417e+02 Constr. rmsd 2.96944e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43831999 vol min/aver 0.334! load imb.: force 10.8% pme mesh/force 1.082 Step Time 43832000 87664.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54672e+03 2.43117e+04 1.77632e+04 1.73430e+02 3.54942e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60759e+04 -1.71046e+03 -2.59776e+05 6.69926e+02 -1.44397e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56245e+04 -8.87721e+04 1.58014e+06 2.97734e+02 -4.53955e+01 Constr. rmsd 3.00799e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43832999 vol min/aver 0.364! load imb.: force 9.6% pme mesh/force 1.071 Step Time 43833000 87666.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.78503e+03 2.41635e+04 1.77884e+04 2.12420e+02 3.42366e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60388e+04 -1.42989e+03 -2.60186e+05 6.47844e+02 -1.44556e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58736e+04 -8.86822e+04 1.58004e+06 2.99068e+02 1.53736e+02 Constr. rmsd 2.93064e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43833999 vol min/aver 0.372! load imb.: force 9.9% pme mesh/force 1.046 Step Time 43834000 87668.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51656e+03 2.45654e+04 1.78057e+04 2.29972e+02 3.44925e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61984e+04 -2.46314e+03 -2.58997e+05 6.64385e+02 -1.44030e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54576e+04 -8.85724e+04 1.58002e+06 2.96841e+02 -3.99817e+02 Constr. rmsd 2.94582e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43834999 vol min/aver 0.356! load imb.: force 11.4% pme mesh/force 1.096 Step Time 43835000 87670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58132e+03 2.42798e+04 1.77199e+04 1.45805e+02 3.37592e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61627e+04 -2.11813e+03 -2.59032e+05 6.14359e+02 -1.44271e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54416e+04 -8.88289e+04 1.58013e+06 2.96755e+02 -5.78032e+01 Constr. rmsd 3.02701e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43835999 vol min/aver 0.369! load imb.: force 10.6% pme mesh/force 1.057 Step Time 43836000 87672.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46225e+03 2.43720e+04 1.78525e+04 1.68510e+02 3.47137e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63268e+04 -1.94531e+03 -2.59441e+05 6.35633e+02 -1.44097e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47174e+04 -8.93800e+04 1.58032e+06 2.92879e+02 1.63898e+02 Constr. rmsd 2.94932e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43836999 vol min/aver 0.375! load imb.: force 12.8% pme mesh/force 1.103 Step Time 43837000 87674.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54989e+03 2.43762e+04 1.77591e+04 1.94909e+02 3.43285e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64152e+04 -1.80689e+03 -2.59680e+05 6.39016e+02 -1.44120e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58256e+04 -8.82944e+04 1.58019e+06 2.98811e+02 -2.47849e+02 Constr. rmsd 2.95276e-06 DD step 43837999 vol min/aver 0.375 load imb.: force 9.8% pme mesh/force 1.117 Step Time 43838000 87676.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60889e+03 2.43104e+04 1.77927e+04 2.03075e+02 3.37371e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58496e+04 -2.03229e+03 -2.58741e+05 5.91256e+02 -1.44044e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51293e+04 -8.89146e+04 1.58010e+06 2.95084e+02 -1.54777e+02 Constr. rmsd 2.94576e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43838999 vol min/aver 0.355! load imb.: force 15.2% pme mesh/force 0.964 Step Time 43839000 87678.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45283e+03 2.46046e+04 1.77269e+04 2.14881e+02 3.45800e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61023e+04 -2.59082e+03 -2.58973e+05 6.60490e+02 -1.44344e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53537e+04 -8.89906e+04 1.58028e+06 2.96285e+02 -2.38833e+02 Constr. rmsd 3.06967e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43839999 vol min/aver 0.365! load imb.: force 11.2% pme mesh/force 1.089 Step Time 43840000 87680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40604e+03 2.45212e+04 1.77739e+04 1.60981e+02 3.32803e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58902e+04 -2.64257e+03 -2.57876e+05 6.39950e+02 -1.43798e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58999e+04 -8.78980e+04 1.58031e+06 2.99209e+02 -2.28221e+02 Constr. rmsd 3.03480e-06 DD step 43840999 vol min/aver 0.382 load imb.: force 9.0% pme mesh/force 1.096 Step Time 43841000 87682.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29654e+03 2.40830e+04 1.78461e+04 1.88536e+02 3.46433e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61957e+04 -2.12311e+03 -2.59652e+05 6.42364e+02 -1.45059e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49803e+04 -9.00783e+04 1.58036e+06 2.94286e+02 -4.09543e+01 Constr. rmsd 2.95278e-06 DD step 43841999 vol min/aver 0.378 load imb.: force 9.4% pme mesh/force 1.103 Step Time 43842000 87684.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52309e+03 2.39566e+04 1.79522e+04 1.86798e+02 3.42854e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61915e+04 -2.26414e+03 -2.59176e+05 6.48918e+02 -1.44553e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44085e+04 -9.01442e+04 1.58045e+06 2.91225e+02 -7.05845e+02 Constr. rmsd 2.94440e-06 DD step 43842999 vol min/aver 0.361 load imb.: force 9.6% pme mesh/force 1.076 Step Time 43843000 87686.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59814e+03 2.45605e+04 1.78137e+04 2.21406e+02 3.38743e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61382e+04 -2.35901e+03 -2.58527e+05 6.62722e+02 -1.43504e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52498e+04 -8.82537e+04 1.58053e+06 2.95729e+02 -6.75701e+01 Constr. rmsd 3.09039e-06 DD step 43843999 vol min/aver 0.346 load imb.: force 12.7% pme mesh/force 1.041 Step Time 43844000 87688.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55042e+03 2.48201e+04 1.80107e+04 2.08438e+02 3.44598e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61358e+04 -2.23978e+03 -2.58289e+05 6.63072e+02 -1.42694e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57198e+04 -8.69739e+04 1.58059e+06 2.98245e+02 4.00705e+02 Constr. rmsd 2.93207e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43844999 vol min/aver 0.330! load imb.: force 9.2% pme mesh/force 1.106 Step Time 43845000 87690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57822e+03 2.49202e+04 1.78104e+04 1.98349e+02 3.48343e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62164e+04 -2.67913e+03 -2.58446e+05 5.62870e+02 -1.43355e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62355e+04 -8.71200e+04 1.58067e+06 3.01004e+02 -7.54977e+01 Constr. rmsd 3.11403e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43845999 vol min/aver 0.322! load imb.: force 12.4% pme mesh/force 1.098 Step Time 43846000 87692.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54211e+03 2.44031e+04 1.77939e+04 1.82404e+02 3.44395e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61877e+04 -3.32192e+03 -2.57704e+05 6.00504e+02 -1.43872e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57867e+04 -8.80852e+04 1.58066e+06 2.98602e+02 -2.96420e+02 Constr. rmsd 3.24221e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43846999 vol min/aver 0.340! load imb.: force 13.5% pme mesh/force 1.031 Step Time 43847000 87694.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46804e+03 2.41828e+04 1.77705e+04 1.84363e+02 3.41572e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61241e+04 -2.91128e+03 -2.58729e+05 6.38039e+02 -1.44856e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49182e+04 -8.99381e+04 1.58076e+06 2.93954e+02 9.22560e+01 Constr. rmsd 3.01318e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43847999 vol min/aver 0.370! load imb.: force 11.5% pme mesh/force 1.072 Step Time 43848000 87696.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42964e+03 2.39009e+04 1.78453e+04 2.07432e+02 3.45377e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60981e+04 -2.17921e+03 -2.59305e+05 6.47584e+02 -1.44901e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51748e+04 -8.97267e+04 1.58073e+06 2.95327e+02 -7.68024e+01 Constr. rmsd 2.92875e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43848999 vol min/aver 0.365! load imb.: force 9.2% pme mesh/force 1.086 Step Time 43849000 87698.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62157e+03 2.42890e+04 1.77696e+04 2.24285e+02 3.30046e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62775e+04 -2.40374e+03 -2.59853e+05 5.92715e+02 -1.45182e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50802e+04 -9.01017e+04 1.58072e+06 2.94821e+02 -2.31083e+02 Constr. rmsd 2.90479e-06 DD step 43849999 vol min/aver 0.378 load imb.: force 10.1% pme mesh/force 1.111 Step Time 43850000 87700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45577e+03 2.41604e+04 1.79827e+04 2.45109e+02 3.40536e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59729e+04 -1.71813e+03 -2.60105e+05 5.79875e+02 -1.45021e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48899e+04 -9.01311e+04 1.58067e+06 2.93803e+02 -4.18547e+01 Constr. rmsd 2.82753e-06 DD step 43850999 vol min/aver 0.356 load imb.: force 9.1% pme mesh/force 1.088 Step Time 43851000 87702.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36362e+03 2.43636e+04 1.79749e+04 2.16944e+02 3.30748e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60373e+04 -2.18221e+03 -2.59174e+05 5.90624e+02 -1.44502e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53064e+04 -8.91955e+04 1.58086e+06 2.96032e+02 1.84527e+01 Constr. rmsd 3.08086e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43851999 vol min/aver 0.334! load imb.: force 14.4% pme mesh/force 1.025 Step Time 43852000 87704.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50186e+03 2.43787e+04 1.77990e+04 2.02316e+02 3.48870e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62074e+04 -2.04603e+03 -2.59689e+05 5.74668e+02 -1.44582e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53748e+04 -8.92075e+04 1.58091e+06 2.96398e+02 -7.89526e+01 Constr. rmsd 2.97475e-06 DD step 43852999 vol min/aver 0.338 load imb.: force 11.5% pme mesh/force 1.070 Step Time 43853000 87706.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60543e+03 2.41396e+04 1.77663e+04 1.78209e+02 3.35263e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60079e+04 -1.99008e+03 -2.59172e+05 6.11137e+02 -1.44501e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49133e+04 -8.95875e+04 1.58079e+06 2.93928e+02 -3.60875e+02 Constr. rmsd 3.01409e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43853999 vol min/aver 0.355! load imb.: force 11.4% pme mesh/force 1.088 Step Time 43854000 87708.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50166e+03 2.43416e+04 1.79269e+04 1.80171e+02 3.36203e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59583e+04 -1.45603e+03 -2.59653e+05 6.72702e+02 -1.44165e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53586e+04 -8.88067e+04 1.58081e+06 2.96311e+02 5.00920e+01 Constr. rmsd 3.15740e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43854999 vol min/aver 0.334! load imb.: force 15.7% pme mesh/force 1.104 Step Time 43855000 87710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59509e+03 2.41619e+04 1.78809e+04 1.81872e+02 3.44114e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61311e+04 -1.58307e+03 -2.59706e+05 6.24027e+02 -1.44273e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51357e+04 -8.91373e+04 1.58094e+06 2.95118e+02 1.91355e+02 Constr. rmsd 2.92139e-06 DD step 43855999 vol min/aver 0.369 load imb.: force 11.6% pme mesh/force 1.085 Step Time 43856000 87712.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43950e+03 2.41084e+04 1.77935e+04 2.00243e+02 3.47261e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60605e+04 -1.85297e+03 -2.59684e+05 6.67204e+02 -1.44795e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51638e+04 -8.96310e+04 1.58100e+06 2.95268e+02 1.41497e+02 Constr. rmsd 2.86477e-06 DD step 43856999 vol min/aver 0.358 load imb.: force 9.8% pme mesh/force 1.076 Step Time 43857000 87714.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56887e+03 2.42649e+04 1.77383e+04 1.77892e+02 3.54240e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62774e+04 -1.51097e+03 -2.59455e+05 6.16689e+02 -1.43779e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55659e+04 -8.82133e+04 1.58105e+06 2.97421e+02 4.47113e+02 Constr. rmsd 3.00003e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43857999 vol min/aver 0.356! load imb.: force 9.1% pme mesh/force 1.105 Step Time 43858000 87716.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66068e+03 2.43868e+04 1.79232e+04 2.05046e+02 3.38635e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60822e+04 -2.17423e+03 -2.59169e+05 6.39173e+02 -1.44060e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53472e+04 -8.87125e+04 1.58097e+06 2.96250e+02 -6.05498e+02 Constr. rmsd 3.02382e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43858999 vol min/aver 0.356! load imb.: force 9.8% pme mesh/force 1.085 Step Time 43859000 87718.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60321e+03 2.45282e+04 1.78285e+04 1.88782e+02 3.40176e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60613e+04 -1.52069e+03 -2.59667e+05 5.95423e+02 -1.43981e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52301e+04 -8.87505e+04 1.58108e+06 2.95623e+02 -2.58613e+00 Constr. rmsd 2.85227e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43859999 vol min/aver 0.346! load imb.: force 10.4% pme mesh/force 1.121 Step Time 43860000 87720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37776e+03 2.44418e+04 1.78838e+04 2.32010e+02 3.36140e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59784e+04 -2.08200e+03 -2.58996e+05 6.71956e+02 -1.44131e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55702e+04 -8.85609e+04 1.58111e+06 2.97444e+02 6.22314e+01 Constr. rmsd 2.89658e-06 DD step 43860999 vol min/aver 0.356 load imb.: force 9.8% pme mesh/force 1.078 Step Time 43861000 87722.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39648e+03 2.42015e+04 1.78583e+04 1.87828e+02 3.43277e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61144e+04 -1.24678e+03 -2.59880e+05 6.34124e+02 -1.44301e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56531e+04 -8.86484e+04 1.58117e+06 2.97887e+02 4.38703e+02 Constr. rmsd 2.88157e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43861999 vol min/aver 0.340! load imb.: force 10.3% pme mesh/force 1.073 Step Time 43862000 87724.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53137e+03 2.42709e+04 1.78158e+04 1.38501e+02 3.45185e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62602e+04 -1.99665e+03 -2.58962e+05 6.12792e+02 -1.43877e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58114e+04 -8.80657e+04 1.58120e+06 2.98735e+02 -1.58354e+02 Constr. rmsd 3.08514e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43862999 vol min/aver 0.327! load imb.: force 13.2% pme mesh/force 1.103 Step Time 43863000 87726.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52197e+03 2.43731e+04 1.78487e+04 1.96733e+02 3.36228e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60413e+04 -2.13295e+03 -2.59256e+05 6.39254e+02 -1.44406e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52363e+04 -8.91693e+04 1.58133e+06 2.95656e+02 -2.50633e+02 Constr. rmsd 3.05111e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43863999 vol min/aver 0.369! load imb.: force 11.5% pme mesh/force 1.129 Step Time 43864000 87728.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44007e+03 2.41777e+04 1.78958e+04 1.80090e+02 3.44182e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61788e+04 -2.19441e+03 -2.59403e+05 6.33956e+02 -1.44649e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45302e+04 -9.01190e+04 1.58128e+06 2.91877e+02 -1.80884e+02 Constr. rmsd 2.86865e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43864999 vol min/aver 0.351! load imb.: force 14.1% pme mesh/force 1.081 Step Time 43865000 87730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40854e+03 2.45820e+04 1.77880e+04 1.89042e+02 3.36468e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58187e+04 -2.33366e+03 -2.58927e+05 6.42727e+02 -1.44467e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55262e+04 -8.89411e+04 1.58140e+06 2.97208e+02 -4.75172e+00 Constr. rmsd 2.99207e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43865999 vol min/aver 0.345! load imb.: force 9.2% pme mesh/force 1.113 Step Time 43866000 87732.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46705e+03 2.43137e+04 1.77225e+04 1.66759e+02 3.49423e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60402e+04 -2.19616e+03 -2.59542e+05 6.40614e+02 -1.44893e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50191e+04 -8.98743e+04 1.58160e+06 2.94494e+02 4.45960e+02 Constr. rmsd 2.96654e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43866999 vol min/aver 0.370! load imb.: force 13.0% pme mesh/force 1.118 Step Time 43867000 87734.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53140e+03 2.44736e+04 1.76286e+04 1.99805e+02 3.47286e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62177e+04 -3.01300e+03 -2.58367e+05 5.96587e+02 -1.44260e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54275e+04 -8.88325e+04 1.58161e+06 2.96680e+02 2.66007e+02 Constr. rmsd 2.90767e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43867999 vol min/aver 0.356! load imb.: force 10.8% pme mesh/force 1.089 Step Time 43868000 87736.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55679e+03 2.41899e+04 1.78368e+04 2.00498e+02 3.35196e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60218e+04 -2.62977e+03 -2.58534e+05 6.07993e+02 -1.44398e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51938e+04 -8.92041e+04 1.58152e+06 2.95429e+02 -4.76265e+02 Constr. rmsd 3.09186e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43868999 vol min/aver 0.359! load imb.: force 10.1% pme mesh/force 1.095 Step Time 43869000 87738.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43592e+03 2.48232e+04 1.76298e+04 1.74942e+02 3.45125e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62268e+04 -2.54945e+03 -2.58683e+05 6.00820e+02 -1.43890e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46041e+04 -8.92856e+04 1.58160e+06 2.92272e+02 1.53566e+02 Constr. rmsd 2.92467e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43869999 vol min/aver 0.355! load imb.: force 11.3% pme mesh/force 1.087 Step Time 43870000 87740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36467e+03 2.40544e+04 1.77683e+04 2.03042e+02 3.51873e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62399e+04 -2.28003e+03 -2.59804e+05 6.26648e+02 -1.45308e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54054e+04 -8.99027e+04 1.58171e+06 2.96561e+02 2.35419e+02 Constr. rmsd 2.89026e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43870999 vol min/aver 0.367! load imb.: force 9.1% pme mesh/force 1.112 Step Time 43871000 87742.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41593e+03 2.42004e+04 1.77236e+04 1.76874e+02 3.52795e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62625e+04 -2.91203e+03 -2.59150e+05 6.34017e+02 -1.45120e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53336e+04 -8.97869e+04 1.58178e+06 2.96177e+02 1.10714e+02 Constr. rmsd 2.98112e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43871999 vol min/aver 0.356! load imb.: force 12.8% pme mesh/force 1.051 Step Time 43872000 87744.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46490e+03 2.44308e+04 1.80045e+04 1.83159e+02 3.49013e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61872e+04 -2.29110e+03 -2.59359e+05 5.90435e+02 -1.44299e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48234e+04 -8.94751e+04 1.58185e+06 2.93447e+02 -1.42187e+02 Constr. rmsd 2.95826e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43872999 vol min/aver 0.339! load imb.: force 11.8% pme mesh/force 1.071 Step Time 43873000 87746.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56245e+03 2.39059e+04 1.79625e+04 2.02056e+02 3.49755e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61117e+04 -2.72747e+03 -2.59147e+05 6.23410e+02 -1.45009e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46062e+04 -9.04030e+04 1.58181e+06 2.92284e+02 -4.56862e+01 Constr. rmsd 2.97316e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43873999 vol min/aver 0.339! load imb.: force 13.3% pme mesh/force 1.088 Step Time 43874000 87748.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27926e+03 2.42168e+04 1.78345e+04 2.04276e+02 3.42728e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62323e+04 -2.20463e+03 -2.59540e+05 6.50884e+02 -1.44899e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42823e+04 -9.06168e+04 1.58183e+06 2.90550e+02 3.50170e+02 Constr. rmsd 2.85531e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43874999 vol min/aver 0.329! load imb.: force 11.3% pme mesh/force 1.075 Step Time 43875000 87750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53657e+03 2.42518e+04 1.77355e+04 1.79807e+02 3.42401e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62059e+04 -2.06771e+03 -2.59956e+05 6.19779e+02 -1.45071e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59929e+04 -8.90779e+04 1.58184e+06 2.99706e+02 -1.73145e+02 Constr. rmsd 3.06346e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43875999 vol min/aver 0.351! load imb.: force 10.5% pme mesh/force 1.101 Step Time 43876000 87752.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33633e+03 2.44262e+04 1.78502e+04 1.92500e+02 3.46165e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62725e+04 -2.42290e+03 -2.59720e+05 6.27991e+02 -1.44976e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48556e+04 -9.01202e+04 1.58183e+06 2.93619e+02 2.03689e+02 Constr. rmsd 2.94479e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43876999 vol min/aver 0.357! load imb.: force 10.0% pme mesh/force 1.089 Step Time 43877000 87754.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36414e+03 2.45065e+04 1.78730e+04 1.82015e+02 3.41842e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62874e+04 -2.59785e+03 -2.59120e+05 5.57462e+02 -1.44529e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60678e+04 -8.84608e+04 1.58183e+06 3.00107e+02 1.25270e+02 Constr. rmsd 2.99197e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43877999 vol min/aver 0.355! load imb.: force 11.3% pme mesh/force 1.087 Step Time 43878000 87756.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45894e+03 2.48428e+04 1.79002e+04 1.73946e+02 3.44729e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62143e+04 -2.52642e+03 -2.59077e+05 6.03960e+02 -1.43962e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50034e+04 -8.89590e+04 1.58193e+06 2.94410e+02 -1.10016e+02 Constr. rmsd 2.93437e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43878999 vol min/aver 0.351! load imb.: force 10.0% pme mesh/force 1.087 Step Time 43879000 87758.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49681e+03 2.46286e+04 1.77883e+04 1.55104e+02 3.40465e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58749e+04 -2.45164e+03 -2.58672e+05 6.33772e+02 -1.44141e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51882e+04 -8.89532e+04 1.58210e+06 2.95399e+02 2.48312e+02 Constr. rmsd 3.08048e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43879999 vol min/aver 0.369! load imb.: force 8.2% pme mesh/force 1.094 Step Time 43880000 87760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54297e+03 2.43906e+04 1.76674e+04 1.73013e+02 3.46475e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58374e+04 -1.92649e+03 -2.59422e+05 6.05134e+02 -1.44667e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49364e+04 -8.97310e+04 1.58218e+06 2.94051e+02 2.50285e+02 Constr. rmsd 2.93595e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43880999 vol min/aver 0.355! load imb.: force 8.7% pme mesh/force 1.061 Step Time 43881000 87762.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62367e+03 2.40681e+04 1.78063e+04 1.98975e+02 3.46342e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61632e+04 -1.83238e+03 -2.59394e+05 5.94151e+02 -1.44308e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52224e+04 -8.90858e+04 1.58217e+06 2.95582e+02 1.30729e+02 Constr. rmsd 3.12693e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43881999 vol min/aver 0.331! load imb.: force 10.2% pme mesh/force 1.107 Step Time 43882000 87764.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32226e+03 2.44448e+04 1.77524e+04 2.08200e+02 3.37323e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62139e+04 -2.67265e+03 -2.59384e+05 6.34050e+02 -1.45108e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58452e+04 -8.92629e+04 1.58227e+06 2.98915e+02 5.02867e+02 Constr. rmsd 2.96491e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43882999 vol min/aver 0.334! load imb.: force 12.5% pme mesh/force 1.052 Step Time 43883000 87766.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45610e+03 2.45248e+04 1.77175e+04 1.59568e+02 3.37755e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61749e+04 -2.76511e+03 -2.58986e+05 5.92528e+02 -1.44748e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44713e+04 -9.02770e+04 1.58242e+06 2.91562e+02 3.20075e+02 Constr. rmsd 2.98610e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43883999 vol min/aver 0.340! load imb.: force 13.2% pme mesh/force 1.061 Step Time 43884000 87768.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47452e+03 2.42554e+04 1.77194e+04 1.81756e+02 3.43914e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60957e+04 -2.41422e+03 -2.59976e+05 6.23306e+02 -1.45601e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46070e+04 -9.09943e+04 1.58253e+06 2.92288e+02 3.99953e+01 Constr. rmsd 3.01973e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43884999 vol min/aver 0.326! load imb.: force 13.3% pme mesh/force 1.089 Step Time 43885000 87770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47251e+03 2.41914e+04 1.76965e+04 1.72433e+02 3.42034e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59559e+04 -2.37100e+03 -2.59949e+05 6.11046e+02 -1.45800e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47744e+04 -9.10254e+04 1.58256e+06 2.93184e+02 -1.59118e+02 Constr. rmsd 2.96374e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43885999 vol min/aver 0.336! load imb.: force 9.9% pme mesh/force 1.122 Step Time 43886000 87772.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.05880e+03 2.39588e+04 1.78476e+04 1.70459e+02 3.40784e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62082e+04 -2.55667e+03 -2.59914e+05 5.92030e+02 -1.46227e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53362e+04 -9.08913e+04 1.58243e+06 2.96191e+02 3.33935e+02 Constr. rmsd 3.05740e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43886999 vol min/aver 0.322! load imb.: force 9.3% pme mesh/force 1.120 Step Time 43887000 87774.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60228e+03 2.44404e+04 1.79332e+04 1.94195e+02 3.42431e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57469e+04 -2.59931e+03 -2.58834e+05 6.44613e+02 -1.44447e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53278e+04 -8.91192e+04 1.58231e+06 2.96146e+02 1.79905e+02 Constr. rmsd 3.04093e-06 DD step 43887999 vol min/aver 0.307 load imb.: force 13.2% pme mesh/force 1.082 Step Time 43888000 87776.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44957e+03 2.44401e+04 1.79271e+04 1.87408e+02 3.43357e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61259e+04 -2.27303e+03 -2.59570e+05 5.78977e+02 -1.44700e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57688e+04 -8.89313e+04 1.58233e+06 2.98507e+02 1.68187e+02 Constr. rmsd 2.99116e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43888999 vol min/aver 0.311! load imb.: force 10.6% pme mesh/force 1.096 Step Time 43889000 87778.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40669e+03 2.42297e+04 1.78522e+04 1.80758e+02 3.51731e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63141e+04 -2.63714e+03 -2.58620e+05 6.29375e+02 -1.44127e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55040e+04 -8.86231e+04 1.58250e+06 2.97089e+02 4.38978e+02 Constr. rmsd 3.09809e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43889999 vol min/aver 0.319! load imb.: force 11.5% pme mesh/force 1.104 Step Time 43890000 87780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44505e+03 2.49007e+04 1.79227e+04 2.08691e+02 3.39989e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60587e+04 -1.82843e+03 -2.59207e+05 6.05822e+02 -1.43494e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46897e+04 -8.88042e+04 1.58266e+06 2.92731e+02 1.88301e+02 Constr. rmsd 3.09344e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43890999 vol min/aver 0.335! load imb.: force 8.1% pme mesh/force 1.053 Step Time 43891000 87782.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40528e+03 2.43463e+04 1.78188e+04 1.67560e+02 3.46739e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63303e+04 -2.76482e+03 -2.58918e+05 5.80297e+02 -1.44567e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51865e+04 -8.93802e+04 1.58255e+06 2.95390e+02 4.85026e+02 Constr. rmsd 2.97008e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43891999 vol min/aver 0.345! load imb.: force 11.0% pme mesh/force 1.116 Step Time 43892000 87784.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57234e+03 2.41585e+04 1.78074e+04 1.80193e+02 3.46723e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65301e+04 -2.51885e+03 -2.59093e+05 6.43874e+02 -1.44253e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51974e+04 -8.90552e+04 1.58255e+06 2.95448e+02 -1.68131e+02 Constr. rmsd 3.14932e-06 DD step 43892999 vol min/aver 0.346 load imb.: force 20.8% pme mesh/force 1.030 Step Time 43893000 87786.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40294e+03 2.45007e+04 1.77781e+04 2.43122e+02 3.45708e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61243e+04 -2.71832e+03 -2.58445e+05 5.73351e+02 -1.44084e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55014e+04 -8.85826e+04 1.58251e+06 2.97075e+02 -1.79435e+02 Constr. rmsd 3.00668e-06 DD step 43893999 vol min/aver 0.301 load imb.: force 9.5% pme mesh/force 1.075 Step Time 43894000 87788.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62001e+03 2.44740e+04 1.77423e+04 1.91795e+02 3.37578e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60921e+04 -2.42815e+03 -2.59048e+05 6.21221e+02 -1.44359e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49745e+04 -8.93848e+04 1.58251e+06 2.94255e+02 -4.21023e+02 Constr. rmsd 3.00415e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43894999 vol min/aver 0.338! load imb.: force 9.2% pme mesh/force 1.104 Step Time 43895000 87790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33908e+03 2.44576e+04 1.77095e+04 1.77580e+02 3.37393e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58184e+04 -2.41346e+03 -2.58877e+05 6.06168e+02 -1.44808e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53527e+04 -8.94554e+04 1.58258e+06 2.96279e+02 -2.12594e+02 Constr. rmsd 2.92864e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43895999 vol min/aver 0.316! load imb.: force 11.3% pme mesh/force 1.084 Step Time 43896000 87792.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68669e+03 2.43749e+04 1.77880e+04 1.49917e+02 3.30847e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61043e+04 -2.30143e+03 -2.58657e+05 5.60789e+02 -1.43985e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58217e+04 -8.81635e+04 1.58257e+06 2.98790e+02 -1.97805e+02 Constr. rmsd 2.96725e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43896999 vol min/aver 0.329! load imb.: force 11.0% pme mesh/force 1.104 Step Time 43897000 87794.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34244e+03 2.42693e+04 1.78668e+04 1.74789e+02 3.45948e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60256e+04 -2.85782e+03 -2.58582e+05 5.89268e+02 -1.44712e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52004e+04 -8.95116e+04 1.58261e+06 2.95464e+02 -1.95381e+01 Constr. rmsd 2.90528e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43897999 vol min/aver 0.304! load imb.: force 12.4% pme mesh/force 1.077 Step Time 43898000 87796.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63300e+03 2.42395e+04 1.77263e+04 2.17688e+02 3.52443e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61993e+04 -3.86347e+03 -2.56988e+05 6.01853e+02 -1.43710e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55104e+04 -8.81993e+04 1.58260e+06 2.97123e+02 -1.95353e+02 Constr. rmsd 2.93382e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43898999 vol min/aver 0.321! load imb.: force 12.4% pme mesh/force 1.089 Step Time 43899000 87798.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.74764e+03 2.45120e+04 1.75915e+04 1.84073e+02 3.44381e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63452e+04 -1.90247e+03 -2.58512e+05 6.14696e+02 -1.42975e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52604e+04 -8.77150e+04 1.58269e+06 2.95786e+02 -1.59422e+02 Constr. rmsd 3.05468e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43899999 vol min/aver 0.336! load imb.: force 13.4% pme mesh/force 1.077 Step Time 43900000 87800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54111e+03 2.41290e+04 1.79432e+04 1.68207e+02 3.34294e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61840e+04 -1.31249e+03 -2.59856e+05 5.76203e+02 -1.44284e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52128e+04 -8.90714e+04 1.58271e+06 2.95531e+02 1.82464e+02 Constr. rmsd 3.06252e-06 DD step 43900999 vol min/aver 0.323 load imb.: force 9.5% pme mesh/force 1.093 Step Time 43901000 87802.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57140e+03 2.43539e+04 1.78167e+04 2.07193e+02 3.53278e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63999e+04 -1.87857e+03 -2.58959e+05 5.69716e+02 -1.43386e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48927e+04 -8.84936e+04 1.58274e+06 2.93817e+02 3.72648e+02 Constr. rmsd 3.01449e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43901999 vol min/aver 0.330! load imb.: force 9.9% pme mesh/force 1.066 Step Time 43902000 87804.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44069e+03 2.44967e+04 1.76890e+04 1.98228e+02 3.31639e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60711e+04 -2.42331e+03 -2.58606e+05 6.21010e+02 -1.44197e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54511e+04 -8.87456e+04 1.58288e+06 2.96806e+02 -3.37956e+01 Constr. rmsd 3.06665e-06 DD step 43902999 vol min/aver 0.331 load imb.: force 11.9% pme mesh/force 1.115 Step Time 43903000 87806.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45206e+03 2.42863e+04 1.78473e+04 2.00844e+02 3.38456e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59835e+04 -2.30419e+03 -2.58657e+05 6.24341e+02 -1.44183e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61903e+04 -8.79924e+04 1.58289e+06 3.00763e+02 -2.74920e+02 Constr. rmsd 2.93564e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43903999 vol min/aver 0.349! load imb.: force 8.6% pme mesh/force 1.068 Step Time 43904000 87808.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46108e+03 2.46787e+04 1.78307e+04 1.48268e+02 3.44552e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60299e+04 -2.87788e+03 -2.57660e+05 6.05139e+02 -1.43339e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61264e+04 -8.72121e+04 1.58297e+06 3.00421e+02 8.41512e+00 Constr. rmsd 3.05820e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43904999 vol min/aver 0.353! load imb.: force 13.0% pme mesh/force 1.089 Step Time 43905000 87810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43623e+03 2.43501e+04 1.79040e+04 1.97514e+02 3.35642e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59123e+04 -2.96248e+03 -2.57709e+05 6.15312e+02 -1.43900e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54924e+04 -8.84076e+04 1.58301e+06 2.97027e+02 -4.08729e+02 Constr. rmsd 2.87398e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43905999 vol min/aver 0.353! load imb.: force 8.8% pme mesh/force 1.111 Step Time 43906000 87812.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48401e+03 2.40441e+04 1.77814e+04 1.76592e+02 3.41744e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57639e+04 -2.30093e+03 -2.58985e+05 6.52536e+02 -1.44966e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46594e+04 -9.03064e+04 1.58313e+06 2.92569e+02 3.06451e+02 Constr. rmsd 2.91111e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43906999 vol min/aver 0.354! load imb.: force 9.8% pme mesh/force 1.102 Step Time 43907000 87814.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47887e+03 2.41435e+04 1.78672e+04 1.57324e+02 3.49646e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59221e+04 -2.00031e+03 -2.59507e+05 5.90634e+02 -1.44851e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52506e+04 -8.96008e+04 1.58315e+06 2.95733e+02 1.82159e+02 Constr. rmsd 3.18591e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43907999 vol min/aver 0.362! load imb.: force 10.2% pme mesh/force 1.080 Step Time 43908000 87816.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39437e+03 2.43235e+04 1.77470e+04 1.96936e+02 3.46880e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61949e+04 -2.22531e+03 -2.60029e+05 6.26413e+02 -1.45303e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58213e+04 -8.94815e+04 1.58331e+06 2.98788e+02 4.06553e+02 Constr. rmsd 3.04400e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43908999 vol min/aver 0.363! load imb.: force 10.0% pme mesh/force 1.071 Step Time 43909000 87818.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57472e+03 2.41605e+04 1.77203e+04 2.00832e+02 3.53791e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61133e+04 -2.84335e+03 -2.58623e+05 6.37921e+02 -1.44521e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52845e+04 -8.92365e+04 1.58329e+06 2.95915e+02 6.58573e+01 Constr. rmsd 3.05245e-06 DD step 43909999 vol min/aver 0.354 load imb.: force 11.8% pme mesh/force 1.115 Step Time 43910000 87820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30858e+03 2.44702e+04 1.76374e+04 1.82124e+02 3.39281e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60926e+04 -2.05244e+03 -2.59422e+05 5.97899e+02 -1.44793e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51650e+04 -8.96283e+04 1.58335e+06 2.95275e+02 2.98968e+02 Constr. rmsd 2.98162e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43910999 vol min/aver 0.331! load imb.: force 9.2% pme mesh/force 1.104 Step Time 43911000 87822.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42690e+03 2.40166e+04 1.77377e+04 1.91725e+02 3.51721e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62102e+04 -2.28891e+03 -2.59700e+05 6.04190e+02 -1.45285e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52727e+04 -9.00120e+04 1.58332e+06 2.95851e+02 6.20506e+02 Constr. rmsd 3.11046e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43911999 vol min/aver 0.343! load imb.: force 12.1% pme mesh/force 1.074 Step Time 43912000 87824.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44186e+03 2.40580e+04 1.78045e+04 1.73021e+02 3.43869e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61884e+04 -2.79709e+03 -2.58964e+05 6.17648e+02 -1.45039e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45876e+04 -9.04514e+04 1.58317e+06 2.92184e+02 -1.27798e+02 Constr. rmsd 2.90935e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43912999 vol min/aver 0.329! load imb.: force 8.6% pme mesh/force 1.089 Step Time 43913000 87826.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47833e+03 2.45364e+04 1.79459e+04 2.12659e+02 3.43530e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60902e+04 -2.04316e+03 -2.59426e+05 6.35269e+02 -1.44135e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45552e+04 -8.95795e+04 1.58329e+06 2.92011e+02 -4.38013e+02 Constr. rmsd 2.84781e-06 DD step 43913999 vol min/aver 0.335 load imb.: force 12.8% pme mesh/force 1.117 Step Time 43914000 87828.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43528e+03 2.45859e+04 1.78875e+04 2.13419e+02 3.42541e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62660e+04 -2.59380e+03 -2.58916e+05 5.73978e+02 -1.44122e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57401e+04 -8.83820e+04 1.58326e+06 2.98353e+02 -4.49712e+01 Constr. rmsd 3.18581e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43914999 vol min/aver 0.344! load imb.: force 11.0% pme mesh/force 1.097 Step Time 43915000 87830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67033e+03 2.44363e+04 1.78226e+04 1.67526e+02 3.42250e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62604e+04 -2.30124e+03 -2.59144e+05 6.42544e+02 -1.44023e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47507e+04 -8.92721e+04 1.58338e+06 2.93057e+02 -2.36375e+02 Constr. rmsd 3.03649e-06 DD step 43915999 vol min/aver 0.342 load imb.: force 11.7% pme mesh/force 1.104 Step Time 43916000 87832.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48882e+03 2.43440e+04 1.78855e+04 1.70540e+02 3.51495e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59939e+04 -2.51606e+03 -2.59121e+05 6.18634e+02 -1.44621e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50170e+04 -8.96036e+04 1.58346e+06 2.94482e+02 -1.78426e+02 Constr. rmsd 3.07274e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43916999 vol min/aver 0.323! load imb.: force 9.7% pme mesh/force 1.109 Step Time 43917000 87834.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47397e+03 2.40400e+04 1.79005e+04 1.94577e+02 3.57253e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60569e+04 -2.16223e+03 -2.60133e+05 5.80972e+02 -1.45476e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47872e+04 -9.06888e+04 1.58348e+06 2.93253e+02 -9.95849e+01 Constr. rmsd 2.88424e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43917999 vol min/aver 0.323! load imb.: force 9.5% pme mesh/force 1.121 Step Time 43918000 87836.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49638e+03 2.40337e+04 1.78919e+04 2.16684e+02 3.44824e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62486e+04 -1.71152e+03 -2.60798e+05 6.04397e+02 -1.45570e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51302e+04 -9.04395e+04 1.58356e+06 2.95088e+02 -1.32479e+01 Constr. rmsd 2.98810e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43918999 vol min/aver 0.330! load imb.: force 10.7% pme mesh/force 1.092 Step Time 43919000 87838.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41916e+03 2.41057e+04 1.77736e+04 1.87194e+02 3.49288e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61961e+04 -2.24172e+03 -2.59417e+05 6.02785e+02 -1.44881e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52550e+04 -8.96262e+04 1.58348e+06 2.95757e+02 1.36300e+02 Constr. rmsd 3.11878e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43919999 vol min/aver 0.335! load imb.: force 9.9% pme mesh/force 1.089 Step Time 43920000 87840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53863e+03 2.41736e+04 1.79327e+04 2.22772e+02 3.44208e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62659e+04 -2.54739e+03 -2.59587e+05 6.26004e+02 -1.44933e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58300e+04 -8.91032e+04 1.58347e+06 2.98834e+02 -2.38931e+02 Constr. rmsd 3.03098e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43920999 vol min/aver 0.329! load imb.: force 10.4% pme mesh/force 1.084 Step Time 43921000 87842.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51105e+03 2.42136e+04 1.79357e+04 2.03874e+02 3.24324e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58099e+04 -2.85012e+03 -2.58037e+05 6.07900e+02 -1.44362e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52415e+04 -8.91202e+04 1.58335e+06 2.95684e+02 -8.38911e+02 Constr. rmsd 2.99599e-06 DD step 43921999 vol min/aver 0.324 load imb.: force 13.5% pme mesh/force 1.119 Step Time 43922000 87844.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51525e+03 2.43188e+04 1.75508e+04 1.74732e+02 3.39687e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59581e+04 -3.10460e+03 -2.58149e+05 6.24099e+02 -1.44715e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50806e+04 -8.96346e+04 1.58340e+06 2.94823e+02 -1.74551e+02 Constr. rmsd 3.04155e-06 DD step 43922999 vol min/aver 0.342 load imb.: force 10.7% pme mesh/force 1.075 Step Time 43923000 87846.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66571e+03 2.45475e+04 1.76475e+04 1.98522e+02 3.41193e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61277e+04 -2.65734e+03 -2.58174e+05 6.68205e+02 -1.43564e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53564e+04 -8.82080e+04 1.58349e+06 2.96299e+02 -2.35655e+01 Constr. rmsd 3.08002e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43923999 vol min/aver 0.345! load imb.: force 11.7% pme mesh/force 1.080 Step Time 43924000 87848.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45992e+03 2.47618e+04 1.77020e+04 2.00379e+02 3.36984e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61815e+04 -1.77317e+03 -2.58906e+05 6.47939e+02 -1.43356e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57470e+04 -8.76085e+04 1.58356e+06 2.98390e+02 3.25509e+02 Constr. rmsd 3.10390e-06 DD step 43924999 vol min/aver 0.325 load imb.: force 8.7% pme mesh/force 1.094 Step Time 43925000 87850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59384e+03 2.48476e+04 1.78059e+04 1.70585e+02 3.46617e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62138e+04 -2.37617e+03 -2.58532e+05 6.34372e+02 -1.43176e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58629e+04 -8.73127e+04 1.58368e+06 2.99010e+02 6.46009e+01 Constr. rmsd 3.08733e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43925999 vol min/aver 0.339! load imb.: force 10.8% pme mesh/force 1.111 Step Time 43926000 87852.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43246e+03 2.42982e+04 1.79715e+04 1.74690e+02 3.37955e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58426e+04 -2.27356e+03 -2.59140e+05 5.98220e+02 -1.44716e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51199e+04 -8.95966e+04 1.58357e+06 2.95033e+02 -1.97605e+02 Constr. rmsd 2.99307e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43926999 vol min/aver 0.324! load imb.: force 14.0% pme mesh/force 1.100 Step Time 43927000 87854.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45700e+03 2.41478e+04 1.79187e+04 1.75926e+02 3.42222e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59401e+04 -2.09702e+03 -2.59207e+05 6.27477e+02 -1.44615e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50673e+04 -8.95479e+04 1.58371e+06 2.94752e+02 -7.11013e+01 Constr. rmsd 3.02686e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43927999 vol min/aver 0.347! load imb.: force 11.4% pme mesh/force 1.066 Step Time 43928000 87856.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50096e+03 2.39057e+04 1.77020e+04 1.60116e+02 3.49210e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61160e+04 -2.61229e+03 -2.58598e+05 6.56253e+02 -1.44678e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54618e+04 -8.92157e+04 1.58389e+06 2.96864e+02 -2.45611e+02 Constr. rmsd 2.97033e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43928999 vol min/aver 0.345! load imb.: force 13.3% pme mesh/force 1.036 Step Time 43929000 87858.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64703e+03 2.45237e+04 1.78852e+04 1.53097e+02 3.38051e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59841e+04 -2.41045e+03 -2.58822e+05 6.40451e+02 -1.44019e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50907e+04 -8.89279e+04 1.58390e+06 2.94877e+02 -2.60385e+02 Constr. rmsd 2.99152e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43929999 vol min/aver 0.346! load imb.: force 12.2% pme mesh/force 1.091 Step Time 43930000 87860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34008e+03 2.46312e+04 1.79217e+04 2.30181e+02 3.45002e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59749e+04 -2.30914e+03 -2.59606e+05 6.56023e+02 -1.44711e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50752e+04 -8.96358e+04 1.58408e+06 2.94794e+02 6.02648e+02 Constr. rmsd 2.85416e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43930999 vol min/aver 0.350! load imb.: force 11.5% pme mesh/force 1.106 Step Time 43931000 87862.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53829e+03 2.42207e+04 1.79298e+04 2.11001e+02 3.45066e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59714e+04 -2.67644e+03 -2.59298e+05 6.04360e+02 -1.45048e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43612e+04 -9.06865e+04 1.58419e+06 2.90972e+02 -6.55440e+01 Constr. rmsd 2.99499e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43931999 vol min/aver 0.361! load imb.: force 9.3% pme mesh/force 1.061 Step Time 43932000 87864.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47347e+03 2.43210e+04 1.80379e+04 1.47770e+02 3.49379e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60479e+04 -2.50453e+03 -2.59353e+05 6.24804e+02 -1.44710e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43264e+04 -9.03841e+04 1.58412e+06 2.90786e+02 -2.02330e+02 Constr. rmsd 2.98321e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43932999 vol min/aver 0.359! load imb.: force 10.4% pme mesh/force 1.056 Step Time 43933000 87866.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56490e+03 2.44113e+04 1.78935e+04 1.85519e+02 3.47971e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62148e+04 -2.30962e+03 -2.59893e+05 6.49150e+02 -1.44804e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52095e+04 -8.95940e+04 1.58427e+06 2.95513e+02 1.03261e+02 Constr. rmsd 2.97046e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43933999 vol min/aver 0.345! load imb.: force 10.1% pme mesh/force 1.053 Step Time 43934000 87868.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48678e+03 2.44447e+04 1.77900e+04 1.77581e+02 3.58351e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63136e+04 -2.23860e+03 -2.59403e+05 6.14303e+02 -1.44231e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63407e+04 -8.78900e+04 1.58433e+06 3.01568e+02 7.10138e+02 Constr. rmsd 3.18154e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43934999 vol min/aver 0.354! load imb.: force 11.1% pme mesh/force 1.103 Step Time 43935000 87870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68383e+03 2.44736e+04 1.79616e+04 1.97048e+02 3.42407e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63601e+04 -3.31108e+03 -2.57681e+05 6.51206e+02 -1.43240e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60629e+04 -8.71776e+04 1.58423e+06 3.00081e+02 -4.10249e+02 Constr. rmsd 3.02947e-06 DD step 43935999 vol min/aver 0.367 load imb.: force 15.9% pme mesh/force 1.100 Step Time 43936000 87872.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43701e+03 2.45546e+04 1.78210e+04 1.74069e+02 3.31084e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57837e+04 -2.49508e+03 -2.59030e+05 5.99976e+02 -1.44844e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54903e+04 -8.93537e+04 1.58442e+06 2.97016e+02 1.36046e+02 Constr. rmsd 3.02802e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43936999 vol min/aver 0.359! load imb.: force 10.2% pme mesh/force 1.050 Step Time 43937000 87874.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37272e+03 2.45954e+04 1.78363e+04 1.59787e+02 3.41206e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59893e+04 -2.50427e+03 -2.58237e+05 6.26226e+02 -1.43749e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54182e+04 -8.83313e+04 1.58428e+06 2.96630e+02 2.25467e+02 Constr. rmsd 3.06920e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43937999 vol min/aver 0.351! load imb.: force 9.7% pme mesh/force 1.088 Step Time 43938000 87876.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67984e+03 2.44426e+04 1.80315e+04 1.62319e+02 3.41120e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60718e+04 -2.45363e+03 -2.59174e+05 6.21218e+02 -1.44207e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46290e+04 -8.95782e+04 1.58435e+06 2.92406e+02 -6.55589e-01 Constr. rmsd 2.91840e-06 DD step 43938999 vol min/aver 0.325 load imb.: force 9.7% pme mesh/force 1.104 Step Time 43939000 87878.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49517e+03 2.40353e+04 1.78514e+04 1.85346e+02 3.49322e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59930e+04 -2.43453e+03 -2.59013e+05 6.28450e+02 -1.44766e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51502e+04 -8.96156e+04 1.58428e+06 2.95196e+02 2.43624e+02 Constr. rmsd 2.89300e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43939999 vol min/aver 0.343! load imb.: force 12.1% pme mesh/force 1.098 Step Time 43940000 87880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57462e+03 2.40163e+04 1.78842e+04 1.99574e+02 3.43137e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61435e+04 -2.69111e+03 -2.58565e+05 5.92660e+02 -1.44414e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48624e+04 -8.95520e+04 1.58429e+06 2.93655e+02 -2.49816e+02 Constr. rmsd 2.92923e-06 DD step 43940999 vol min/aver 0.340 load imb.: force 11.0% pme mesh/force 1.078 Step Time 43941000 87882.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34648e+03 2.39295e+04 1.78337e+04 1.88499e+02 3.48003e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63134e+04 -2.84236e+03 -2.59003e+05 6.39225e+02 -1.45114e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51963e+04 -8.99178e+04 1.58434e+06 2.95442e+02 -3.21925e+02 Constr. rmsd 2.98270e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43941999 vol min/aver 0.337! load imb.: force 11.4% pme mesh/force 1.082 Step Time 43942000 87884.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35502e+03 2.45368e+04 1.77126e+04 1.67257e+02 3.46690e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61714e+04 -2.64370e+03 -2.58870e+05 6.11458e+02 -1.44492e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47973e+04 -8.96947e+04 1.58440e+06 2.93307e+02 -1.85105e+02 Constr. rmsd 2.93198e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43942999 vol min/aver 0.337! load imb.: force 10.2% pme mesh/force 1.075 Step Time 43943000 87886.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53050e+03 2.43205e+04 1.77527e+04 2.02110e+02 3.42997e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61586e+04 -1.80409e+03 -2.59275e+05 6.10043e+02 -1.44075e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48270e+04 -8.92475e+04 1.58443e+06 2.93466e+02 3.06486e+02 Constr. rmsd 3.22077e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43943999 vol min/aver 0.345! load imb.: force 10.8% pme mesh/force 1.102 Step Time 43944000 87888.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64024e+03 2.40825e+04 1.79025e+04 1.98312e+02 3.51160e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60146e+04 -2.11767e+03 -2.59137e+05 6.21838e+02 -1.44283e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58368e+04 -8.84461e+04 1.58436e+06 2.98871e+02 -6.12149e+01 Constr. rmsd 2.98901e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43944999 vol min/aver 0.361! load imb.: force 12.3% pme mesh/force 1.039 Step Time 43945000 87890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44065e+03 2.46265e+04 1.80135e+04 1.79865e+02 3.48087e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59918e+04 -2.22169e+03 -2.58601e+05 6.10070e+02 -1.43480e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53457e+04 -8.81338e+04 1.58436e+06 2.96242e+02 2.95764e+02 Constr. rmsd 2.98260e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43945999 vol min/aver 0.364! load imb.: force 12.0% pme mesh/force 1.091 Step Time 43946000 87892.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54589e+03 2.47173e+04 1.78908e+04 2.13520e+02 3.46374e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59170e+04 -2.77710e+03 -2.58206e+05 6.37317e+02 -1.43597e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57098e+04 -8.78875e+04 1.58444e+06 2.98191e+02 -6.57632e+02 Constr. rmsd 3.03838e-06 DD step 43946999 vol min/aver 0.347 load imb.: force 10.6% pme mesh/force 1.091 Step Time 43947000 87894.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58056e+03 2.45562e+04 1.79408e+04 2.06338e+02 3.42958e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60914e+04 -2.13662e+03 -2.58879e+05 6.51766e+02 -1.43559e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.66415e+04 -8.69179e+04 1.58453e+06 3.03178e+02 -3.22484e+02 Constr. rmsd 3.10250e-06 DD step 43947999 vol min/aver 0.350 load imb.: force 8.6% pme mesh/force 1.105 Step Time 43948000 87896.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39704e+03 2.43361e+04 1.78409e+04 1.99148e+02 3.41040e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61101e+04 -2.04245e+03 -2.58808e+05 5.90669e+02 -1.43966e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52702e+04 -8.86958e+04 1.58451e+06 2.95838e+02 5.32494e+02 Constr. rmsd 2.96638e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43948999 vol min/aver 0.362! load imb.: force 12.3% pme mesh/force 1.074 Step Time 43949000 87898.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60777e+03 2.41391e+04 1.80288e+04 1.41625e+02 3.43343e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60621e+04 -2.36199e+03 -2.58858e+05 5.94584e+02 -1.44213e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57692e+04 -8.84437e+04 1.58467e+06 2.98509e+02 -3.00885e+02 Constr. rmsd 2.99624e-06 DD step 43949999 vol min/aver 0.363 load imb.: force 10.6% pme mesh/force 1.135 Step Time 43950000 87900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63309e+03 2.42318e+04 1.79687e+04 2.22185e+02 3.43196e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57731e+04 -2.31120e+03 -2.58852e+05 6.17509e+02 -1.44285e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53000e+04 -8.89853e+04 1.58473e+06 2.95997e+02 -3.43320e+02 Constr. rmsd 3.02310e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43950999 vol min/aver 0.361! load imb.: force 13.0% pme mesh/force 1.129 Step Time 43951000 87902.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47869e+03 2.44195e+04 1.77935e+04 1.57446e+02 3.39153e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59306e+04 -2.44356e+03 -2.58397e+05 5.99630e+02 -1.44069e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55235e+04 -8.85457e+04 1.58459e+06 2.97194e+02 -4.29863e+02 Constr. rmsd 3.11254e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43951999 vol min/aver 0.347! load imb.: force 10.7% pme mesh/force 1.080 Step Time 43952000 87904.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62906e+03 2.41261e+04 1.78831e+04 2.14000e+02 3.37969e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57812e+04 -2.78538e+03 -2.58361e+05 6.08496e+02 -1.44525e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52423e+04 -8.92826e+04 1.58460e+06 2.95688e+02 -1.77358e+02 Constr. rmsd 3.05975e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43952999 vol min/aver 0.359! load imb.: force 10.9% pme mesh/force 1.114 Step Time 43953000 87906.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53408e+03 2.41333e+04 1.79782e+04 1.75369e+02 3.45050e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60195e+04 -2.32353e+03 -2.58844e+05 6.17985e+02 -1.44258e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55089e+04 -8.87493e+04 1.58458e+06 2.97116e+02 -7.25660e+01 Constr. rmsd 3.00465e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43953999 vol min/aver 0.354! load imb.: force 13.0% pme mesh/force 1.070 Step Time 43954000 87908.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57677e+03 2.46969e+04 1.79088e+04 1.69390e+02 3.39424e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61035e+04 -1.88128e+03 -2.59155e+05 5.84401e+02 -1.43602e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54706e+04 -8.81315e+04 1.58462e+06 2.96910e+02 -3.01564e+02 Constr. rmsd 2.93619e-06 DD step 43954999 vol min/aver 0.354 load imb.: force 15.4% pme mesh/force 1.110 Step Time 43955000 87910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61969e+03 2.41480e+04 1.77675e+04 1.73996e+02 3.46575e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59304e+04 -2.40247e+03 -2.58527e+05 6.24217e+02 -1.44200e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57140e+04 -8.84856e+04 1.58472e+06 2.98213e+02 3.12704e+02 Constr. rmsd 3.02208e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43955999 vol min/aver 0.347! load imb.: force 13.3% pme mesh/force 1.110 Step Time 43956000 87912.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52330e+03 2.44367e+04 1.77564e+04 2.05868e+02 3.49213e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59116e+04 -1.58956e+03 -2.59294e+05 6.05289e+02 -1.43952e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53699e+04 -8.85825e+04 1.58479e+06 2.96372e+02 1.40991e+02 Constr. rmsd 2.98772e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43956999 vol min/aver 0.331! load imb.: force 11.4% pme mesh/force 1.087 Step Time 43957000 87914.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52977e+03 2.45169e+04 1.78758e+04 1.86190e+02 3.40842e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58711e+04 -2.26737e+03 -2.59067e+05 6.56756e+02 -1.44289e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49113e+04 -8.93780e+04 1.58490e+06 2.93917e+02 -2.66028e+02 Constr. rmsd 3.04438e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43957999 vol min/aver 0.338! load imb.: force 10.0% pme mesh/force 1.098 Step Time 43958000 87916.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50228e+03 2.48188e+04 1.79440e+04 1.65445e+02 3.40004e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58637e+04 -2.53249e+03 -2.59319e+05 5.91679e+02 -1.44566e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55433e+04 -8.90222e+04 1.58503e+06 2.97300e+02 -2.10422e+02 Constr. rmsd 3.11547e-06 DD step 43958999 vol min/aver 0.349 load imb.: force 11.4% pme mesh/force 1.099 Step Time 43959000 87918.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45685e+03 2.40625e+04 1.77200e+04 1.96379e+02 3.45326e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61279e+04 -1.55331e+03 -2.60505e+05 6.35009e+02 -1.45406e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52747e+04 -9.01315e+04 1.58511e+06 2.95862e+02 7.14354e+02 Constr. rmsd 2.99551e-06 DD step 43959999 vol min/aver 0.350 load imb.: force 9.4% pme mesh/force 1.134 Step Time 43960000 87920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51865e+03 2.43662e+04 1.78849e+04 1.95703e+02 3.38002e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60008e+04 -2.65920e+03 -2.58958e+05 6.21378e+02 -1.44650e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46039e+04 -9.00458e+04 1.58505e+06 2.92271e+02 -2.64438e+02 Constr. rmsd 3.03967e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43960999 vol min/aver 0.339! load imb.: force 10.0% pme mesh/force 1.087 Step Time 43961000 87922.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52452e+03 2.41374e+04 1.79834e+04 1.58470e+02 3.48655e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61272e+04 -2.53006e+03 -2.59335e+05 6.03330e+02 -1.44844e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54252e+04 -8.94190e+04 1.58510e+06 2.96668e+02 -1.01669e+02 Constr. rmsd 3.00943e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43961999 vol min/aver 0.345! load imb.: force 7.7% pme mesh/force 1.092 Step Time 43962000 87924.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30887e+03 2.41976e+04 1.78117e+04 2.10022e+02 3.49247e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62249e+04 -2.78163e+03 -2.59585e+05 5.98911e+02 -1.45522e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49031e+04 -9.06186e+04 1.58510e+06 2.93873e+02 -1.33147e+02 Constr. rmsd 2.92515e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43962999 vol min/aver 0.333! load imb.: force 10.9% pme mesh/force 1.091 Step Time 43963000 87926.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46880e+03 2.45022e+04 1.76906e+04 1.85989e+02 3.44102e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60743e+04 -2.35506e+03 -2.59082e+05 6.06504e+02 -1.44468e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56792e+04 -8.87889e+04 1.58505e+06 2.98027e+02 2.74832e+02 Constr. rmsd 2.96577e-06 DD step 43963999 vol min/aver 0.336 load imb.: force 10.4% pme mesh/force 1.074 Step Time 43964000 87928.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67173e+03 2.43973e+04 1.76170e+04 1.96844e+02 3.50109e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63987e+04 -1.40832e+03 -2.60260e+05 6.13226e+02 -1.44272e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50860e+04 -8.91863e+04 1.58504e+06 2.94852e+02 -6.42631e+01 Constr. rmsd 2.96240e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43964999 vol min/aver 0.339! load imb.: force 8.6% pme mesh/force 1.084 Step Time 43965000 87930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27481e+03 2.43526e+04 1.77297e+04 1.75020e+02 3.37691e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60211e+04 -2.34341e+03 -2.59924e+05 6.22089e+02 -1.45715e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49314e+04 -9.07839e+04 1.58516e+06 2.94024e+02 3.57244e+02 Constr. rmsd 3.03831e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43965999 vol min/aver 0.300! load imb.: force 10.8% pme mesh/force 1.094 Step Time 43966000 87932.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42567e+03 2.42871e+04 1.77841e+04 2.05003e+02 3.43091e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61297e+04 -1.90756e+03 -2.59832e+05 5.91944e+02 -1.44885e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54143e+04 -8.94712e+04 1.58530e+06 2.96609e+02 7.94888e+00 Constr. rmsd 2.94624e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43966999 vol min/aver 0.305! load imb.: force 9.1% pme mesh/force 1.103 Step Time 43967000 87934.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63415e+03 2.44422e+04 1.78736e+04 1.77082e+02 3.51057e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60792e+04 -2.67048e+03 -2.58695e+05 6.78256e+02 -1.43970e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50449e+04 -8.89252e+04 1.58533e+06 2.94632e+02 -2.28859e+00 Constr. rmsd 3.02337e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43967999 vol min/aver 0.290! load imb.: force 15.6% pme mesh/force 1.088 Step Time 43968000 87936.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46893e+03 2.45437e+04 1.78152e+04 1.88527e+02 3.56995e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60562e+04 -2.30812e+03 -2.58632e+05 6.52031e+02 -1.43646e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52130e+04 -8.84332e+04 1.58517e+06 2.95531e+02 -3.54426e+01 Constr. rmsd 2.95936e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43968999 vol min/aver 0.293! load imb.: force 10.5% pme mesh/force 1.107 Step Time 43969000 87938.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51170e+03 2.42520e+04 1.77646e+04 1.57428e+02 3.51274e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60337e+04 -2.59190e+03 -2.58849e+05 6.22964e+02 -1.44585e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50314e+04 -8.95540e+04 1.58514e+06 2.94560e+02 -4.70014e+01 Constr. rmsd 2.96523e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43969999 vol min/aver 0.289! load imb.: force 9.0% pme mesh/force 1.125 Step Time 43970000 87940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34039e+03 2.43447e+04 1.78055e+04 1.92184e+02 3.36295e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58216e+04 -1.98995e+03 -2.59041e+05 6.12201e+02 -1.44551e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48096e+04 -8.97414e+04 1.58517e+06 2.93373e+02 1.11628e+02 Constr. rmsd 3.00984e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43970999 vol min/aver 0.291! load imb.: force 11.7% pme mesh/force 1.087 Step Time 43971000 87942.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66267e+03 2.39416e+04 1.76101e+04 1.62164e+02 3.40809e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61127e+04 -1.97841e+03 -2.58985e+05 6.33565e+02 -1.44432e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59628e+04 -8.84695e+04 1.58522e+06 2.99545e+02 -6.07110e+02 Constr. rmsd 3.08578e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43971999 vol min/aver 0.303! load imb.: force 11.7% pme mesh/force 1.091 Step Time 43972000 87944.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48019e+03 2.41265e+04 1.78918e+04 1.86666e+02 3.40190e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61474e+04 -1.71689e+03 -2.59916e+05 6.22659e+02 -1.44776e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58885e+04 -8.88877e+04 1.58543e+06 2.99148e+02 8.96126e+01 Constr. rmsd 3.23028e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43972999 vol min/aver 0.288! load imb.: force 9.8% pme mesh/force 1.108 Step Time 43973000 87946.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65883e+03 2.43977e+04 1.79661e+04 1.67640e+02 3.46946e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61168e+04 -2.32733e+03 -2.58618e+05 6.30909e+02 -1.43537e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56862e+04 -8.78511e+04 1.58538e+06 2.98065e+02 3.74543e+02 Constr. rmsd 2.89848e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43973999 vol min/aver 0.296! load imb.: force 11.1% pme mesh/force 1.098 Step Time 43974000 87948.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59189e+03 2.44098e+04 1.78800e+04 1.81285e+02 3.45255e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60302e+04 -2.36648e+03 -2.58855e+05 6.35389e+02 -1.44041e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52038e+04 -8.88368e+04 1.58541e+06 2.95482e+02 3.12912e+01 Constr. rmsd 3.00789e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43974999 vol min/aver 0.307! load imb.: force 16.2% pme mesh/force 1.076 Step Time 43975000 87950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47834e+03 2.44266e+04 1.77077e+04 1.98025e+02 3.45180e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61310e+04 -2.29074e+03 -2.59391e+05 6.41212e+02 -1.44648e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50340e+04 -8.96136e+04 1.58544e+06 2.94574e+02 6.06648e+01 Constr. rmsd 3.05558e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43975999 vol min/aver 0.299! load imb.: force 10.0% pme mesh/force 1.085 Step Time 43976000 87952.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50593e+03 2.45289e+04 1.77313e+04 2.03554e+02 3.33109e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61365e+04 -1.95794e+03 -2.59552e+05 6.14189e+02 -1.44459e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54411e+04 -8.90176e+04 1.58555e+06 2.96753e+02 -1.27222e+02 Constr. rmsd 2.96806e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43976999 vol min/aver 0.280! load imb.: force 9.6% pme mesh/force 1.070 Step Time 43977000 87954.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43991e+03 2.46444e+04 1.77154e+04 1.57477e+02 3.42023e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60282e+04 -2.95925e+03 -2.58223e+05 5.86768e+02 -1.44190e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53323e+04 -8.88575e+04 1.58572e+06 2.96170e+02 5.20446e+01 Constr. rmsd 2.95002e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43977999 vol min/aver 0.289! load imb.: force 10.8% pme mesh/force 1.071 Step Time 43978000 87956.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48731e+03 2.41821e+04 1.76137e+04 1.89349e+02 3.45497e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60453e+04 -2.26148e+03 -2.59443e+05 5.99259e+02 -1.45132e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51557e+04 -8.99766e+04 1.58578e+06 2.95225e+02 1.69407e+02 Constr. rmsd 3.02542e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43978999 vol min/aver 0.303! load imb.: force 12.9% pme mesh/force 1.087 Step Time 43979000 87958.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56051e+03 2.41863e+04 1.78102e+04 1.86286e+02 3.49776e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63603e+04 -2.24474e+03 -2.59506e+05 5.94737e+02 -1.44555e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47819e+04 -8.97727e+04 1.58577e+06 2.93224e+02 -5.48626e+02 Constr. rmsd 2.95863e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43979999 vol min/aver 0.293! load imb.: force 12.0% pme mesh/force 1.062 Step Time 43980000 87960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38585e+03 2.43406e+04 1.77412e+04 1.59055e+02 3.42421e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62903e+04 -1.54627e+03 -2.60487e+05 5.90011e+02 -1.45102e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58226e+04 -8.92798e+04 1.58593e+06 2.98795e+02 5.25032e+02 Constr. rmsd 2.93979e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43980999 vol min/aver 0.293! load imb.: force 9.7% pme mesh/force 1.097 Step Time 43981000 87962.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43231e+03 2.40864e+04 1.77539e+04 1.94662e+02 3.45544e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62890e+04 -2.43018e+03 -2.59476e+05 5.78648e+02 -1.45116e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49007e+04 -9.02153e+04 1.58589e+06 2.93860e+02 4.12555e+02 Constr. rmsd 3.00170e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43981999 vol min/aver 0.302! load imb.: force 13.2% pme mesh/force 1.051 Step Time 43982000 87964.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28296e+03 2.46690e+04 1.77710e+04 1.88082e+02 3.24200e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60939e+04 -2.04490e+03 -2.59829e+05 6.24295e+02 -1.45003e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45226e+04 -9.04801e+04 1.58596e+06 2.91836e+02 -1.67094e+00 Constr. rmsd 2.91482e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43982999 vol min/aver 0.311! load imb.: force 11.5% pme mesh/force 1.126 Step Time 43983000 87966.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42263e+03 2.45405e+04 1.78755e+04 1.98958e+02 3.45344e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62427e+04 -2.28012e+03 -2.59561e+05 6.06243e+02 -1.44501e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42660e+04 -9.02351e+04 1.58606e+06 2.90463e+02 1.79374e+02 Constr. rmsd 3.04720e-06 DD step 43983999 vol min/aver 0.306 load imb.: force 8.4% pme mesh/force 1.098 Step Time 43984000 87968.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40584e+03 2.43215e+04 1.78501e+04 1.84549e+02 3.53849e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65273e+04 -2.79111e+03 -2.59483e+05 6.36403e+02 -1.44810e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51992e+04 -8.96107e+04 1.58600e+06 2.95458e+02 -2.30016e+01 Constr. rmsd 2.90204e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43984999 vol min/aver 0.292! load imb.: force 10.5% pme mesh/force 1.107 Step Time 43985000 87970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51806e+03 2.40573e+04 1.77179e+04 1.91626e+02 3.54514e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66959e+04 -2.07831e+03 -2.59750e+05 6.05354e+02 -1.44497e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59540e+04 -8.85431e+04 1.58603e+06 2.99498e+02 8.58720e+02 Constr. rmsd 3.13152e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43985999 vol min/aver 0.277! load imb.: force 9.3% pme mesh/force 1.089 Step Time 43986000 87972.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58579e+03 2.43981e+04 1.76279e+04 1.51822e+02 3.38069e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64933e+04 -2.21580e+03 -2.59504e+05 6.33351e+02 -1.44449e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55602e+04 -8.88886e+04 1.58603e+06 2.97390e+02 1.75713e+02 Constr. rmsd 2.99464e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43986999 vol min/aver 0.264! load imb.: force 10.0% pme mesh/force 1.085 Step Time 43987000 87974.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59391e+03 2.38156e+04 1.78619e+04 1.77214e+02 3.39911e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64321e+04 -2.47125e+03 -2.59715e+05 6.11822e+02 -1.45295e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50871e+04 -9.02074e+04 1.58601e+06 2.94858e+02 -4.86527e+02 Constr. rmsd 2.98079e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43987999 vol min/aver 0.267! load imb.: force 10.0% pme mesh/force 1.128 Step Time 43988000 87976.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39868e+03 2.41270e+04 1.77812e+04 1.48534e+02 3.58817e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66901e+04 -1.81919e+03 -2.60850e+05 5.79893e+02 -1.45355e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46230e+04 -9.07324e+04 1.58602e+06 2.92374e+02 2.90613e+02 Constr. rmsd 2.84896e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43988999 vol min/aver 0.260! load imb.: force 10.6% pme mesh/force 1.123 Step Time 43989000 87978.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33673e+03 2.42920e+04 1.78421e+04 1.66170e+02 3.41205e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60010e+04 -2.18767e+03 -2.59820e+05 5.99032e+02 -1.45358e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55539e+04 -8.98044e+04 1.58609e+06 2.97356e+02 -1.23412e+02 Constr. rmsd 2.92628e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43989999 vol min/aver 0.264! load imb.: force 7.7% pme mesh/force 1.098 Step Time 43990000 87980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63417e+03 2.45004e+04 1.78095e+04 2.04751e+02 3.34223e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64280e+04 -2.16676e+03 -2.59798e+05 5.84807e+02 -1.44461e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56737e+04 -8.87873e+04 1.58608e+06 2.97998e+02 -4.80730e+01 Constr. rmsd 2.92897e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43990999 vol min/aver 0.286! load imb.: force 9.8% pme mesh/force 1.122 Step Time 43991000 87982.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48739e+03 2.38537e+04 1.78319e+04 1.65158e+02 3.46566e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63350e+04 -2.28465e+03 -2.59581e+05 6.30578e+02 -1.45096e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51851e+04 -8.99114e+04 1.58621e+06 2.95382e+02 5.81371e+02 Constr. rmsd 3.12771e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43991999 vol min/aver 0.298! load imb.: force 9.0% pme mesh/force 1.136 Step Time 43992000 87984.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66621e+03 2.45646e+04 1.78435e+04 1.65915e+02 3.39026e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61685e+04 -2.36831e+03 -2.59217e+05 5.94116e+02 -1.44192e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48105e+04 -8.93817e+04 1.58625e+06 2.93378e+02 -9.32973e+01 Constr. rmsd 2.98956e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43992999 vol min/aver 0.313! load imb.: force 10.4% pme mesh/force 1.097 Step Time 43993000 87986.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61655e+03 2.36331e+04 1.79644e+04 1.84463e+02 3.48248e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64148e+04 -2.56939e+03 -2.59558e+05 6.05354e+02 -1.45226e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57029e+04 -8.95233e+04 1.58630e+06 2.98154e+02 -1.25857e+02 Constr. rmsd 3.15492e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43993999 vol min/aver 0.314! load imb.: force 12.1% pme mesh/force 1.081 Step Time 43994000 87988.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41630e+03 2.47443e+04 1.78720e+04 1.60193e+02 3.54208e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63171e+04 -2.53841e+03 -2.59702e+05 5.86694e+02 -1.44602e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52202e+04 -8.93816e+04 1.58626e+06 2.95570e+02 2.57572e+02 Constr. rmsd 2.99364e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43994999 vol min/aver 0.318! load imb.: force 13.2% pme mesh/force 1.057 Step Time 43995000 87990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40681e+03 2.43586e+04 1.79322e+04 1.69804e+02 3.40924e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63052e+04 -2.26689e+03 -2.59772e+05 6.00633e+02 -1.44857e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55375e+04 -8.93194e+04 1.58623e+06 2.97268e+02 -1.91087e+02 Constr. rmsd 2.97359e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43995999 vol min/aver 0.305! load imb.: force 12.0% pme mesh/force 1.070 Step Time 43996000 87992.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51245e+03 2.45877e+04 1.78131e+04 2.27322e+02 3.53736e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62633e+04 -2.24405e+03 -2.59025e+05 5.86865e+02 -1.43741e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52839e+04 -8.84566e+04 1.58625e+06 2.95911e+02 -9.69640e+01 Constr. rmsd 2.99932e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43996999 vol min/aver 0.308! load imb.: force 11.5% pme mesh/force 1.054 Step Time 43997000 87994.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48529e+03 2.41899e+04 1.78445e+04 1.57934e+02 3.43640e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61107e+04 -2.25121e+03 -2.59305e+05 5.76717e+02 -1.44754e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46795e+04 -9.00748e+04 1.58638e+06 2.92676e+02 -2.66381e+02 Constr. rmsd 2.89542e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43997999 vol min/aver 0.295! load imb.: force 10.4% pme mesh/force 1.105 Step Time 43998000 87996.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56351e+03 2.46848e+04 1.78488e+04 1.88617e+02 3.35445e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61069e+04 -3.03258e+03 -2.58654e+05 6.14006e+02 -1.44325e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60930e+04 -8.82322e+04 1.58651e+06 3.00242e+02 -5.44108e+02 Constr. rmsd 2.95037e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43998999 vol min/aver 0.322! load imb.: force 9.6% pme mesh/force 1.090 Step Time 43999000 87998.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49076e+03 2.46505e+04 1.78834e+04 1.53749e+02 3.58824e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64111e+04 -1.68685e+03 -2.59769e+05 6.23296e+02 -1.43655e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53081e+04 -8.83469e+04 1.58650e+06 2.96041e+02 6.37234e+02 Constr. rmsd 3.11993e-06 DD step 43999999 vol min/aver 0.300 load imb.: force 12.6% pme mesh/force 1.100 Step Time 44000000 88000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42265e+03 2.44579e+04 1.77727e+04 1.67874e+02 3.50136e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62174e+04 -2.87893e+03 -2.58323e+05 6.09422e+02 -1.44052e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54598e+04 -8.85927e+04 1.58646e+06 2.96853e+02 3.63708e+02 Constr. rmsd 3.05916e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44000999 vol min/aver 0.327! load imb.: force 16.2% pme mesh/force 1.100 Step Time 44001000 88002.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53758e+03 2.44807e+04 1.77208e+04 2.03688e+02 3.39577e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63314e+04 -2.12099e+03 -2.59181e+05 6.03129e+02 -1.44029e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55402e+04 -8.84888e+04 1.58642e+06 2.97283e+02 -2.88136e+02 Constr. rmsd 3.08387e-06 DD step 44001999 vol min/aver 0.325 load imb.: force 9.4% pme mesh/force 1.107 Step Time 44002000 88004.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60061e+03 2.46787e+04 1.77818e+04 2.02345e+02 3.50452e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62347e+04 -2.38933e+03 -2.58693e+05 5.72897e+02 -1.43507e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53746e+04 -8.81320e+04 1.58668e+06 2.96397e+02 1.18976e+02 Constr. rmsd 2.91611e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 44002999 vol min/aver 0.333! load imb.: force 8.6% pme mesh/force 1.060 Step Time 44003000 88006.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35257e+03 2.46603e+04 1.78431e+04 1.94757e+02 3.51941e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63635e+04 -2.87576e+03 -2.58705e+05 5.72590e+02 -1.44075e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58585e+04 -8.82163e+04 1.58668e+06 2.98987e+02 1.33542e+02 Constr. rmsd 3.09830e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44003999 vol min/aver 0.335! load imb.: force 11.4% pme mesh/force 1.061 Step Time 44004000 88008.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40611e+03 2.43209e+04 1.80917e+04 1.98136e+02 3.55261e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61692e+04 -2.80199e+03 -2.58979e+05 5.91522e+02 -1.44451e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52278e+04 -8.92233e+04 1.58670e+06 2.95611e+02 2.92013e+02 Constr. rmsd 2.87486e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44004999 vol min/aver 0.339! load imb.: force 10.0% pme mesh/force 1.040 Step Time 44005000 88010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38830e+03 2.43586e+04 1.79584e+04 1.93626e+02 3.44730e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63727e+04 -2.50469e+03 -2.58724e+05 6.15245e+02 -1.43895e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51926e+04 -8.87021e+04 1.58656e+06 2.95422e+02 2.45624e+02 Constr. rmsd 3.01162e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44005999 vol min/aver 0.366! load imb.: force 11.1% pme mesh/force 1.082 Step Time 44006000 88012.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58285e+03 2.44004e+04 1.79596e+04 1.78361e+02 3.47653e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60249e+04 -2.45604e+03 -2.58940e+05 5.98522e+02 -1.44175e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51431e+04 -8.90321e+04 1.58684e+06 2.95157e+02 -3.38433e+02 Constr. rmsd 2.98456e-06 DD step 44006999 vol min/aver 0.354 load imb.: force 11.9% pme mesh/force 1.072 Step Time 44007000 88014.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40890e+03 2.43029e+04 1.78470e+04 1.95603e+02 3.39909e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60994e+04 -2.32492e+03 -2.58907e+05 6.49851e+02 -1.44329e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54616e+04 -8.88677e+04 1.58675e+06 2.96862e+02 2.64802e+02 Constr. rmsd 3.05053e-06 DD step 44007999 vol min/aver 0.333 load imb.: force 11.7% pme mesh/force 1.080 Step Time 44008000 88016.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45702e+03 2.42601e+04 1.78196e+04 1.89365e+02 3.52192e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63988e+04 -2.60900e+03 -2.58803e+05 5.86762e+02 -1.44179e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50862e+04 -8.90928e+04 1.58689e+06 2.94853e+02 7.39115e+01 Constr. rmsd 3.15841e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 44008999 vol min/aver 0.338! load imb.: force 12.8% pme mesh/force 1.031 Step Time 44009000 88018.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59910e+03 2.40066e+04 1.79108e+04 1.91473e+02 3.55828e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63932e+04 -2.57253e+03 -2.59159e+05 5.91491e+02 -1.44481e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53565e+04 -8.91240e+04 1.58702e+06 2.96300e+02 2.62531e+01 Constr. rmsd 3.08453e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 44009999 vol min/aver 0.352! load imb.: force 9.4% pme mesh/force 1.062 Step Time 44010000 88020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46109e+03 2.45851e+04 1.78549e+04 1.69994e+02 3.41650e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61981e+04 -2.22788e+03 -2.59355e+05 5.61440e+02 -1.44335e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43321e+04 -9.00032e+04 1.58693e+06 2.90816e+02 2.38770e+00 Constr. rmsd 3.00327e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44010999 vol min/aver 0.352! load imb.: force 12.9% pme mesh/force 1.050 Step Time 44011000 88022.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43568e+03 2.42177e+04 1.79200e+04 2.17209e+02 3.50537e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61719e+04 -2.59833e+03 -2.59229e+05 6.09409e+02 -1.44750e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49762e+04 -8.97738e+04 1.58692e+06 2.94264e+02 -3.63721e+02 Constr. rmsd 2.97718e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 44011999 vol min/aver 0.348! load imb.: force 11.3% pme mesh/force 1.049 Step Time 44012000 88024.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41823e+03 2.41056e+04 1.78243e+04 1.91018e+02 3.39550e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61936e+04 -2.39432e+03 -2.59456e+05 6.03396e+02 -1.45118e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54759e+04 -8.96425e+04 1.58703e+06 2.96939e+02 -2.83815e+02 Constr. rmsd 3.08569e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 44012999 vol min/aver 0.355! load imb.: force 9.9% pme mesh/force 1.113 Step Time 44013000 88026.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58623e+03 2.43674e+04 1.77870e+04 1.62053e+02 3.26160e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61702e+04 -2.76426e+03 -2.59233e+05 6.21777e+02 -1.45041e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48263e+04 -9.02147e+04 1.58710e+06 2.93462e+02 -6.76743e+02 Constr. rmsd 2.91281e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 44013999 vol min/aver 0.321! load imb.: force 11.7% pme mesh/force 1.088 Step Time 44014000 88028.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62234e+03 2.47986e+04 1.78941e+04 1.96873e+02 3.43077e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63764e+04 -2.44041e+03 -2.58237e+05 6.02550e+02 -1.42755e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53906e+04 -8.73647e+04 1.58714e+06 2.96482e+02 1.13242e+02 Constr. rmsd 3.05342e-06 DD step 44014999 vol min/aver 0.322 load imb.: force 10.6% pme mesh/force 1.107 Step Time 44015000 88030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71523e+03 2.43930e+04 1.77322e+04 1.76508e+02 3.37055e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66081e+04 -2.58601e+03 -2.58639e+05 6.30829e+02 -1.43599e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61218e+04 -8.74769e+04 1.58703e+06 3.00396e+02 1.50811e+02 Constr. rmsd 3.00805e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44015999 vol min/aver 0.321! load imb.: force 13.3% pme mesh/force 1.108 Step Time 44016000 88032.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48308e+03 2.44381e+04 1.78383e+04 1.84391e+02 3.46211e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62295e+04 -2.77367e+03 -2.58629e+05 6.21920e+02 -1.44146e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51811e+04 -8.89646e+04 1.58716e+06 2.95361e+02 -2.55882e+02 Constr. rmsd 2.90656e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 44016999 vol min/aver 0.315! load imb.: force 10.4% pme mesh/force 1.087 Step Time 44017000 88034.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49898e+03 2.41559e+04 1.80015e+04 1.86562e+02 3.55696e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64458e+04 -2.37907e+03 -2.58920e+05 5.85143e+02 -1.43868e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50901e+04 -8.87780e+04 1.58708e+06 2.94874e+02 -1.56237e+02 Constr. rmsd 3.03605e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 44017999 vol min/aver 0.340! load imb.: force 9.9% pme mesh/force 1.084 Step Time 44018000 88036.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47639e+03 2.41656e+04 1.77619e+04 2.20647e+02 3.45900e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64162e+04 -2.75081e+03 -2.59023e+05 6.05286e+02 -1.44669e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47550e+04 -8.99136e+04 1.58711e+06 2.93080e+02 -3.31021e+02 Constr. rmsd 2.87950e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44018999 vol min/aver 0.332! load imb.: force 11.7% pme mesh/force 1.048 Step Time 44019000 88038.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38320e+03 2.44262e+04 1.77833e+04 2.02598e+02 3.36978e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62288e+04 -2.64459e+03 -2.59330e+05 5.73748e+02 -1.45007e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43713e+04 -9.06360e+04 1.58714e+06 2.91027e+02 -1.86313e+01 Constr. rmsd 2.99941e-06 DD step 44019999 vol min/aver 0.316 load imb.: force 10.4% pme mesh/force 1.109 Step Time 44020000 88040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37389e+03 2.43131e+04 1.76887e+04 1.84477e+02 3.41533e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65077e+04 -1.97847e+03 -2.60003e+05 6.14450e+02 -1.44884e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52111e+04 -8.96727e+04 1.58722e+06 2.95522e+02 -1.39355e+02 Constr. rmsd 2.89413e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44020999 vol min/aver 0.315! load imb.: force 8.9% pme mesh/force 1.067 Step Time 44021000 88042.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53209e+03 2.45631e+04 1.77627e+04 1.88586e+02 3.41122e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66330e+04 -2.43172e+03 -2.60251e+05 6.28805e+02 -1.44963e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43235e+04 -9.06393e+04 1.58743e+06 2.90771e+02 -8.07601e+01 Constr. rmsd 2.97141e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 44021999 vol min/aver 0.308! load imb.: force 10.6% pme mesh/force 1.052 Step Time 44022000 88044.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38415e+03 2.42389e+04 1.76279e+04 1.88793e+02 3.46254e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65776e+04 -1.09269e+03 -2.61005e+05 6.49492e+02 -1.44969e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51893e+04 -8.97793e+04 1.58744e+06 2.95405e+02 3.39605e+02 Constr. rmsd 2.92093e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 44022999 vol min/aver 0.306! load imb.: force 10.6% pme mesh/force 1.108 Step Time 44023000 88046.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39935e+03 2.39778e+04 1.79854e+04 2.22226e+02 3.56663e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64124e+04 -2.03085e+03 -2.59618e+05 6.03870e+02 -1.44481e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57243e+04 -8.87572e+04 1.58757e+06 2.98268e+02 2.67938e+02 Constr. rmsd 3.07038e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 44023999 vol min/aver 0.323! load imb.: force 11.4% pme mesh/force 1.113 Step Time 44024000 88048.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62799e+03 2.43832e+04 1.77522e+04 1.93765e+02 3.49387e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65496e+04 -2.15784e+03 -2.59319e+05 5.74619e+02 -1.43902e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53995e+04 -8.85023e+04 1.58757e+06 2.96530e+02 7.51507e+01 Constr. rmsd 2.98785e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 44024999 vol min/aver 0.335! load imb.: force 14.8% pme mesh/force 1.094 Step Time 44025000 88050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50351e+03 2.42067e+04 1.77209e+04 2.00155e+02 3.52395e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67458e+04 -2.64615e+03 -2.59482e+05 5.91542e+02 -1.44636e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48902e+04 -8.97456e+04 1.58755e+06 2.93804e+02 1.05996e+02 Constr. rmsd 3.02041e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44025999 vol min/aver 0.329! load imb.: force 11.7% pme mesh/force 1.091 Step Time 44026000 88052.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63918e+03 2.40500e+04 1.76997e+04 1.67792e+02 3.46883e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65679e+04 -1.92452e+03 -2.60149e+05 6.37741e+02 -1.44843e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52059e+04 -8.96367e+04 1.58745e+06 2.95494e+02 5.62972e+01 Constr. rmsd 3.09902e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 44026999 vol min/aver 0.323! load imb.: force 10.4% pme mesh/force 1.077 Step Time 44027000 88054.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33511e+03 2.43272e+04 1.78176e+04 1.98476e+02 3.51254e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62699e+04 -2.59152e+03 -2.58358e+05 5.72991e+02 -1.43916e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48408e+04 -8.90755e+04 1.58756e+06 2.93539e+02 -1.51170e+02 Constr. rmsd 3.01133e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 44027999 vol min/aver 0.335! load imb.: force 10.2% pme mesh/force 1.140 Step Time 44028000 88056.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56081e+03 2.36260e+04 1.77847e+04 2.28385e+02 3.49996e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65284e+04 -1.87808e+03 -2.60311e+05 5.68225e+02 -1.45393e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49616e+04 -9.04313e+04 1.58777e+06 2.94186e+02 1.16367e+02 Constr. rmsd 2.93898e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44028999 vol min/aver 0.336! load imb.: force 9.7% pme mesh/force 1.049 Step Time 44029000 88058.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65286e+03 2.41201e+04 1.78479e+04 2.09006e+02 3.41289e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63961e+04 -2.37181e+03 -2.59381e+05 6.21659e+02 -1.44493e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46766e+04 -8.98161e+04 1.58781e+06 2.92660e+02 -1.88238e+02 Constr. rmsd 2.90357e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44029999 vol min/aver 0.328! load imb.: force 11.5% pme mesh/force 1.059 Step Time 44030000 88060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49703e+03 2.44921e+04 1.78201e+04 1.73394e+02 3.47567e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63790e+04 -2.46094e+03 -2.59196e+05 6.53310e+02 -1.44166e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50050e+04 -8.91614e+04 1.58781e+06 2.94418e+02 7.94853e+01 Constr. rmsd 2.94246e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44030999 vol min/aver 0.311! load imb.: force 10.6% pme mesh/force 1.078 Step Time 44031000 88062.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49144e+03 2.43498e+04 1.78162e+04 2.13006e+02 3.54995e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65873e+04 -2.41892e+03 -2.59011e+05 5.90048e+02 -1.43832e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51077e+04 -8.87244e+04 1.58781e+06 2.94968e+02 5.77211e+02 Constr. rmsd 2.99476e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 44031999 vol min/aver 0.306! load imb.: force 14.5% pme mesh/force 1.115 Step Time 44032000 88064.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61165e+03 2.47953e+04 1.77858e+04 1.89447e+02 3.44637e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62768e+04 -2.51713e+03 -2.58487e+05 6.29018e+02 -1.43270e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60730e+04 -8.71970e+04 1.58780e+06 3.00135e+02 2.19515e+01 Constr. rmsd 3.00760e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 44032999 vol min/aver 0.297! load imb.: force 10.7% pme mesh/force 1.040 Step Time 44033000 88066.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62570e+03 2.43554e+04 1.77122e+04 1.90258e+02 3.39709e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64100e+04 -2.69266e+03 -2.58179e+05 5.90525e+02 -1.43591e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55667e+04 -8.80241e+04 1.58774e+06 2.97425e+02 2.61233e+02 Constr. rmsd 3.03807e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44033999 vol min/aver 0.304! load imb.: force 12.6% pme mesh/force 1.056 Step Time 44034000 88068.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38574e+03 2.44927e+04 1.77220e+04 1.76894e+02 3.43258e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62802e+04 -2.17817e+03 -2.59151e+05 6.53105e+02 -1.44186e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54580e+04 -8.87284e+04 1.58774e+06 2.96843e+02 -1.49405e+02 Constr. rmsd 3.12109e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 44034999 vol min/aver 0.298! load imb.: force 9.3% pme mesh/force 1.080 Step Time 44035000 88070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61623e+03 2.43499e+04 1.78972e+04 1.72452e+02 3.47739e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61367e+04 -2.69192e+03 -2.58651e+05 5.77261e+02 -1.44116e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53927e+04 -8.87230e+04 1.58784e+06 2.96494e+02 2.67535e+02 Constr. rmsd 2.97751e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44035999 vol min/aver 0.279! load imb.: force 7.3% pme mesh/force 1.074 Step Time 44036000 88072.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35471e+03 2.41681e+04 1.77862e+04 1.74286e+02 3.46957e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65808e+04 -2.19967e+03 -2.59643e+05 5.90067e+02 -1.44719e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59029e+04 -8.88160e+04 1.58799e+06 2.99224e+02 7.38261e+01 Constr. rmsd 2.97029e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 44036999 vol min/aver 0.288! load imb.: force 9.6% pme mesh/force 1.063 Step Time 44037000 88074.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49792e+03 2.41733e+04 1.78274e+04 2.06835e+02 3.43636e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60941e+04 -1.82949e+03 -2.59367e+05 6.20732e+02 -1.44340e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54875e+04 -8.88527e+04 1.58797e+06 2.97001e+02 1.81900e+02 Constr. rmsd 2.98977e-06 DD step 44037999 vol min/aver 0.295 load imb.: force 11.2% pme mesh/force 1.080 Step Time 44038000 88076.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45822e+03 2.45033e+04 1.79005e+04 2.12725e+02 3.45653e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61276e+04 -2.85192e+03 -2.58366e+05 7.02675e+02 -1.43856e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58710e+04 -8.79851e+04 1.58789e+06 2.99054e+02 -1.63820e+02 Constr. rmsd 3.09065e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 44038999 vol min/aver 0.303! load imb.: force 11.6% pme mesh/force 1.058 Step Time 44039000 88078.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61752e+03 2.39958e+04 1.77534e+04 2.29849e+02 3.46789e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63207e+04 -2.75901e+03 -2.58608e+05 6.07407e+02 -1.44374e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57193e+04 -8.86549e+04 1.58788e+06 2.98242e+02 -4.58392e+02 Constr. rmsd 2.90702e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 44039999 vol min/aver 0.330! load imb.: force 9.7% pme mesh/force 1.060 Step Time 44040000 88080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60550e+03 2.43220e+04 1.76609e+04 2.35489e+02 3.56745e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61846e+04 -2.60965e+03 -2.58140e+05 6.29897e+02 -1.43544e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52377e+04 -8.83062e+04 1.58790e+06 2.95664e+02 1.66662e+02 Constr. rmsd 2.93799e-06 DD step 44040999 vol min/aver 0.347 load imb.: force 12.6% pme mesh/force 1.079 Step Time 44041000 88082.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39056e+03 2.41233e+04 1.77517e+04 1.97285e+02 3.43844e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60571e+04 -1.76909e+03 -2.59132e+05 6.27105e+02 -1.44315e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46091e+04 -8.97062e+04 1.58805e+06 2.92299e+02 4.09976e+02 Constr. rmsd 2.91796e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 44041999 vol min/aver 0.333! load imb.: force 9.3% pme mesh/force 1.085 Step Time 44042000 88084.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59446e+03 2.43035e+04 1.76667e+04 1.96372e+02 3.44310e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60410e+04 -1.94502e+03 -2.59090e+05 6.06491e+02 -1.44183e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53253e+04 -8.88579e+04 1.58797e+06 2.96133e+02 1.93590e+02 Constr. rmsd 3.02569e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 44042999 vol min/aver 0.343! load imb.: force 10.7% pme mesh/force 1.077 Step Time 44043000 88086.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45375e+03 2.41626e+04 1.77261e+04 2.08776e+02 3.50683e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59760e+04 -1.29479e+03 -2.59635e+05 6.07221e+02 -1.44288e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49407e+04 -8.93475e+04 1.58796e+06 2.94074e+02 4.99394e+02 Constr. rmsd 3.06584e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 44043999 vol min/aver 0.350! load imb.: force 18.4% pme mesh/force 1.037 Step Time 44044000 88088.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32800e+03 2.43650e+04 1.76128e+04 2.05820e+02 3.42373e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61591e+04 -2.09162e+03 -2.59579e+05 6.44062e+02 -1.44932e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53948e+04 -8.95373e+04 1.58805e+06 2.96505e+02 -7.15037e+01 Constr. rmsd 2.96379e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 44044999 vol min/aver 0.352! load imb.: force 11.1% pme mesh/force 1.072 Step Time 44045000 88090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58969e+03 2.45769e+04 1.78485e+04 1.70351e+02 3.36986e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59357e+04 -2.97809e+03 -2.57785e+05 6.12325e+02 -1.43660e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55447e+04 -8.81155e+04 1.58822e+06 2.97307e+02 -3.89216e+02 Constr. rmsd 3.07866e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44045999 vol min/aver 0.363! load imb.: force 13.3% pme mesh/force 1.072 Step Time 44046000 88092.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35274e+03 2.48875e+04 1.77724e+04 1.98047e+02 3.43369e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59660e+04 -3.10913e+03 -2.57923e+05 6.26254e+02 -1.43796e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50670e+04 -8.87288e+04 1.58819e+06 2.94750e+02 2.06190e+02 Constr. rmsd 3.03595e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 44046999 vol min/aver 0.351! load imb.: force 10.4% pme mesh/force 1.069 Step Time 44047000 88094.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55076e+03 2.46332e+04 1.78065e+04 1.60431e+02 3.44438e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61049e+04 -1.88851e+03 -2.58754e+05 6.29745e+02 -1.43313e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53131e+04 -8.79998e+04 1.58812e+06 2.96068e+02 -7.97772e+01 Constr. rmsd 2.95208e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 44047999 vol min/aver 0.340! load imb.: force 9.1% pme mesh/force 1.088 Step Time 44048000 88096.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55430e+03 2.47628e+04 1.78540e+04 1.60021e+02 3.49876e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65864e+04 -2.39006e+03 -2.58765e+05 6.01893e+02 -1.43137e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58820e+04 -8.72547e+04 1.58825e+06 2.99113e+02 1.98621e+02 Constr. rmsd 3.10872e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 44048999 vol min/aver 0.351! load imb.: force 10.9% pme mesh/force 1.104 Step Time 44049000 88098.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51483e+03 2.43747e+04 1.77688e+04 1.78400e+02 3.52198e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64225e+04 -2.56845e+03 -2.58933e+05 6.03996e+02 -1.44116e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57368e+04 -8.83792e+04 1.58823e+06 2.98335e+02 -2.39415e+02 Constr. rmsd 3.08447e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44049999 vol min/aver 0.342! load imb.: force 10.0% pme mesh/force 1.085 Step Time 44050000 88100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51454e+03 2.39882e+04 1.78016e+04 1.76130e+02 3.53404e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63827e+04 -2.97129e+03 -2.58972e+05 6.31505e+02 -1.44915e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61607e+04 -8.87541e+04 1.58825e+06 3.00605e+02 -2.06387e+02 Constr. rmsd 3.06893e-06 DD step 44050999 vol min/aver 0.342 load imb.: force 11.0% pme mesh/force 1.092 Step Time 44051000 88102.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22139e+03 2.42969e+04 1.77126e+04 1.88790e+02 3.41862e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63344e+04 -1.79491e+03 -2.59987e+05 6.07324e+02 -1.45002e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47757e+04 -9.02264e+04 1.58822e+06 2.93191e+02 8.18348e+01 Constr. rmsd 2.94216e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 44051999 vol min/aver 0.338! load imb.: force 11.0% pme mesh/force 1.096 Step Time 44052000 88104.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32963e+03 2.44178e+04 1.79312e+04 2.23316e+02 3.58555e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63969e+04 -2.18463e+03 -2.59341e+05 6.06252e+02 -1.44035e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48724e+04 -8.91627e+04 1.58837e+06 2.93709e+02 2.87995e+02 Constr. rmsd 3.03026e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 44052999 vol min/aver 0.337! load imb.: force 9.5% pme mesh/force 1.048 Step Time 44053000 88106.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46081e+03 2.44199e+04 1.78143e+04 1.85559e+02 3.50653e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61925e+04 -1.74060e+03 -2.59746e+05 5.66512e+02 -1.44341e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46285e+04 -8.97122e+04 1.58844e+06 2.92403e+02 4.34285e+02 Constr. rmsd 2.90275e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44053999 vol min/aver 0.334! load imb.: force 11.9% pme mesh/force 1.039 Step Time 44054000 88108.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56386e+03 2.43304e+04 1.78760e+04 1.78029e+02 3.39656e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62105e+04 -2.32618e+03 -2.59295e+05 6.54253e+02 -1.44412e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52425e+04 -8.91694e+04 1.58836e+06 2.95690e+02 -7.08399e+01 Constr. rmsd 3.01374e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 44054999 vol min/aver 0.338! load imb.: force 22.7% pme mesh/force 1.023 Step Time 44055000 88110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56483e+03 2.44815e+04 1.79597e+04 1.72652e+02 3.50237e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59777e+04 -2.16090e+03 -2.58812e+05 6.02327e+02 -1.43712e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56067e+04 -8.81051e+04 1.58847e+06 2.97639e+02 -1.53030e+01 Constr. rmsd 2.97274e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 44055999 vol min/aver 0.327! load imb.: force 8.9% pme mesh/force 1.115 Step Time 44056000 88112.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.73644e+03 2.44928e+04 1.77185e+04 2.17051e+02 3.55944e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62132e+04 -2.19148e+03 -2.58439e+05 5.96113e+02 -1.43097e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54203e+04 -8.76767e+04 1.58856e+06 2.96641e+02 -3.33763e+00 Constr. rmsd 2.95581e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 44056999 vol min/aver 0.313! load imb.: force 10.2% pme mesh/force 1.074 Step Time 44057000 88114.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53378e+03 2.42685e+04 1.79634e+04 1.85004e+02 3.51433e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61745e+04 -1.90008e+03 -2.58524e+05 6.09335e+02 -1.43176e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60351e+04 -8.71407e+04 1.58836e+06 2.99932e+02 3.13933e+01 Constr. rmsd 3.04401e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44057999 vol min/aver 0.322! load imb.: force 10.0% pme mesh/force 1.080 Step Time 44058000 88116.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58328e+03 2.40449e+04 1.78699e+04 1.92793e+02 3.43952e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63843e+04 -1.92095e+03 -2.59417e+05 6.26884e+02 -1.44197e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53788e+04 -8.88179e+04 1.58846e+06 2.96419e+02 -7.85814e+01 Constr. rmsd 3.05097e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 44058999 vol min/aver 0.333! load imb.: force 10.0% pme mesh/force 1.095 Step Time 44059000 88118.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67700e+03 2.44177e+04 1.79526e+04 2.03466e+02 3.35625e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64051e+04 -3.06190e+03 -2.58156e+05 6.35241e+02 -1.43571e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55381e+04 -8.80326e+04 1.58851e+06 2.97272e+02 -2.05268e+02 Constr. rmsd 3.09795e-06 DD step 44059999 vol min/aver 0.333 load imb.: force 10.6% pme mesh/force 1.068 Step Time 44060000 88120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48802e+03 2.42164e+04 1.79544e+04 1.60180e+02 3.52965e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64199e+04 -2.16010e+03 -2.59507e+05 6.05846e+02 -1.44293e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44877e+04 -8.98050e+04 1.58884e+06 2.91649e+02 2.22843e+02 Constr. rmsd 3.02018e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44060999 vol min/aver 0.323! load imb.: force 12.1% pme mesh/force 1.084 Step Time 44061000 88122.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47807e+03 2.44682e+04 1.79072e+04 2.28041e+02 3.47871e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63882e+04 -2.10238e+03 -2.59299e+05 6.32130e+02 -1.43820e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57335e+04 -8.80870e+04 1.58890e+06 2.98317e+02 4.40365e+02 Constr. rmsd 3.06421e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 44061999 vol min/aver 0.336! load imb.: force 10.8% pme mesh/force 1.088 Step Time 44062000 88124.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55068e+03 2.45962e+04 1.78393e+04 1.83141e+02 3.43965e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62353e+04 -2.72051e+03 -2.58441e+05 6.14068e+02 -1.43703e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56618e+04 -8.80410e+04 1.58880e+06 2.97934e+02 -1.53743e+02 Constr. rmsd 3.19248e-06 DD step 44062999 vol min/aver 0.318 load imb.: force 11.3% pme mesh/force 1.068 Step Time 44063000 88126.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57890e+03 2.41675e+04 1.79345e+04 2.14013e+02 3.44982e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62547e+04 -2.63798e+03 -2.58698e+05 6.70495e+02 -1.44066e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52871e+04 -8.87789e+04 1.58893e+06 2.95928e+02 1.63563e+02 Constr. rmsd 3.01255e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 44063999 vol min/aver 0.350! load imb.: force 12.5% pme mesh/force 1.085 Step Time 44064000 88128.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37940e+03 2.48858e+04 1.77988e+04 1.76597e+02 3.39036e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61652e+04 -1.91511e+03 -2.59496e+05 5.92660e+02 -1.44022e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51846e+04 -8.88374e+04 1.58892e+06 2.95380e+02 2.08716e+02 Constr. rmsd 3.07670e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 44064999 vol min/aver 0.339! load imb.: force 14.2% pme mesh/force 1.089 Step Time 44065000 88130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66459e+03 2.45205e+04 1.79660e+04 1.55990e+02 3.44668e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60899e+04 -2.51213e+03 -2.59037e+05 6.07466e+02 -1.44098e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53690e+04 -8.87291e+04 1.58886e+06 2.96367e+02 -8.18047e+02 Constr. rmsd 3.06892e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44065999 vol min/aver 0.347! load imb.: force 9.3% pme mesh/force 1.107 Step Time 44066000 88132.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54181e+03 2.48178e+04 1.78652e+04 2.29347e+02 3.39427e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60809e+04 -2.61653e+03 -2.58374e+05 6.18060e+02 -1.43443e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51384e+04 -8.83045e+04 1.58901e+06 2.95132e+02 -9.20559e+01 Constr. rmsd 2.89219e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44066999 vol min/aver 0.330! load imb.: force 11.4% pme mesh/force 1.108 Step Time 44067000 88134.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36364e+03 2.42424e+04 1.75607e+04 1.86488e+02 3.41802e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64757e+04 -1.94275e+03 -2.60318e+05 6.42717e+02 -1.45371e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54408e+04 -8.99304e+04 1.58904e+06 2.96751e+02 1.75382e+02 Constr. rmsd 3.07871e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 44067999 vol min/aver 0.337! load imb.: force 12.0% pme mesh/force 1.100 Step Time 44068000 88136.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51911e+03 2.40192e+04 1.79274e+04 1.75287e+02 3.56131e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62932e+04 -3.02352e+03 -2.58317e+05 6.13648e+02 -1.44231e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56366e+04 -8.85946e+04 1.58900e+06 2.97799e+02 3.40802e+01 Constr. rmsd 2.93752e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44068999 vol min/aver 0.334! load imb.: force 9.7% pme mesh/force 1.101 Step Time 44069000 88138.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53443e+03 2.48161e+04 1.77996e+04 1.90408e+02 3.38730e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59687e+04 -2.80416e+03 -2.57966e+05 6.14529e+02 -1.43459e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53669e+04 -8.80918e+04 1.58907e+06 2.96355e+02 -5.47455e+02 Constr. rmsd 2.95828e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 44069999 vol min/aver 0.339! load imb.: force 12.6% pme mesh/force 1.067 Step Time 44070000 88140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46811e+03 2.50017e+04 1.78704e+04 1.70644e+02 3.47919e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61781e+04 -3.11275e+03 -2.58259e+05 5.97628e+02 -1.43606e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56754e+04 -8.79307e+04 1.58916e+06 2.98007e+02 6.36676e+01 Constr. rmsd 3.03351e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44070999 vol min/aver 0.341! load imb.: force 9.8% pme mesh/force 1.087 Step Time 44071000 88142.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47891e+03 2.44269e+04 1.76973e+04 2.09100e+02 3.46934e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65237e+04 -2.39833e+03 -2.59646e+05 6.26046e+02 -1.44613e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55303e+04 -8.90829e+04 1.58920e+06 2.97230e+02 8.19280e+01 Constr. rmsd 2.98268e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44071999 vol min/aver 0.332! load imb.: force 15.2% pme mesh/force 1.082 Step Time 44072000 88144.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46204e+03 2.42551e+04 1.77269e+04 2.07518e+02 3.47000e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63511e+04 -1.96785e+03 -2.60143e+05 6.19889e+02 -1.45018e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53787e+04 -8.96397e+04 1.58925e+06 2.96419e+02 2.81643e+02 Constr. rmsd 3.08104e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 44072999 vol min/aver 0.318! load imb.: force 10.2% pme mesh/force 1.092 Step Time 44073000 88146.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43798e+03 2.43491e+04 1.76730e+04 1.86293e+02 3.42909e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61508e+04 -2.07899e+03 -2.59214e+05 5.94284e+02 -1.44472e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50332e+04 -8.94391e+04 1.58926e+06 2.94569e+02 3.31652e+02 Constr. rmsd 2.99701e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44073999 vol min/aver 0.332! load imb.: force 12.0% pme mesh/force 1.082 Step Time 44074000 88148.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67769e+03 2.44501e+04 1.78216e+04 1.81634e+02 3.42352e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61931e+04 -1.82517e+03 -2.59729e+05 6.00109e+02 -1.44207e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54918e+04 -8.87150e+04 1.58934e+06 2.97024e+02 2.60027e+02 Constr. rmsd 2.98284e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44074999 vol min/aver 0.314! load imb.: force 15.5% pme mesh/force 1.037 Step Time 44075000 88150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60488e+03 2.41106e+04 1.79369e+04 2.52562e+02 3.47666e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63051e+04 -2.53517e+03 -2.59506e+05 6.28416e+02 -1.44726e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55043e+04 -8.92221e+04 1.58945e+06 2.97091e+02 6.90818e+01 Constr. rmsd 2.90429e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44075999 vol min/aver 0.311! load imb.: force 10.2% pme mesh/force 1.044 Step Time 44076000 88152.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31051e+03 2.45128e+04 1.77583e+04 2.03426e+02 3.46298e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59646e+04 -2.75465e+03 -2.58999e+05 5.87964e+02 -1.44953e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55007e+04 -8.94525e+04 1.58954e+06 2.97072e+02 -3.04698e+02 Constr. rmsd 3.12049e-06 DD step 44076999 vol min/aver 0.333 load imb.: force 27.8% pme mesh/force 1.012 Step Time 44077000 88154.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51718e+03 2.42254e+04 1.77248e+04 1.63673e+02 3.40433e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61600e+04 -2.51501e+03 -2.59666e+05 5.73731e+02 -1.45412e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49670e+04 -9.04452e+04 1.58969e+06 2.94215e+02 1.91194e+02 Constr. rmsd 2.90076e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 44077999 vol min/aver 0.316! load imb.: force 15.0% pme mesh/force 1.096 Step Time 44078000 88156.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49686e+03 2.42122e+04 1.77682e+04 2.00209e+02 3.38912e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60562e+04 -2.30640e+03 -2.59230e+05 6.11918e+02 -1.44801e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48092e+04 -8.99920e+04 1.58962e+06 2.93370e+02 -4.22853e+02 Constr. rmsd 2.96884e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 44078999 vol min/aver 0.284! load imb.: force 10.3% pme mesh/force 1.072 Step Time 44079000 88158.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54988e+03 2.39715e+04 1.78672e+04 2.17678e+02 3.56001e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60784e+04 -2.58539e+03 -2.59116e+05 6.00019e+02 -1.44856e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55326e+04 -8.93239e+04 1.58961e+06 2.97242e+02 2.26689e+02 Constr. rmsd 2.92699e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44079999 vol min/aver 0.266! load imb.: force 8.1% pme mesh/force 1.065 Step Time 44080000 88160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44377e+03 2.44234e+04 1.78953e+04 1.70340e+02 3.46751e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63128e+04 -3.16361e+03 -2.58404e+05 5.90266e+02 -1.44264e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56088e+04 -8.86552e+04 1.58963e+06 2.97650e+02 1.18424e+02 Constr. rmsd 3.01376e-06 DD step 44080999 vol min/aver 0.284 load imb.: force 10.9% pme mesh/force 1.050 Step Time 44081000 88162.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.74123e+03 2.40565e+04 1.78765e+04 1.86112e+02 3.58094e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61967e+04 -3.06555e+03 -2.58361e+05 6.13938e+02 -1.44174e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57227e+04 -8.84514e+04 1.58953e+06 2.98260e+02 9.76216e+01 Constr. rmsd 3.15852e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44081999 vol min/aver 0.253! load imb.: force 10.6% pme mesh/force 1.098 Step Time 44082000 88164.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55104e+03 2.44386e+04 1.78931e+04 1.68221e+02 3.47949e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61248e+04 -2.60531e+03 -2.58676e+05 5.94738e+02 -1.44032e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52900e+04 -8.87415e+04 1.58952e+06 2.95944e+02 -3.74237e+02 Constr. rmsd 2.97665e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44082999 vol min/aver 0.270! load imb.: force 11.5% pme mesh/force 1.068 Step Time 44083000 88166.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46711e+03 2.43171e+04 1.79582e+04 1.78392e+02 3.39986e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61529e+04 -2.31583e+03 -2.58777e+05 6.11717e+02 -1.44008e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53138e+04 -8.86940e+04 1.58946e+06 2.96071e+02 9.99641e+01 Constr. rmsd 3.04520e-06 DD step 44083999 vol min/aver 0.281 load imb.: force 12.3% pme mesh/force 1.051 Step Time 44084000 88168.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40873e+03 2.43606e+04 1.79702e+04 1.88587e+02 3.46713e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60913e+04 -2.61570e+03 -2.59119e+05 6.40655e+02 -1.44607e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54013e+04 -8.92061e+04 1.58968e+06 2.96539e+02 -2.81478e+02 Constr. rmsd 2.90689e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44084999 vol min/aver 0.297! load imb.: force 13.3% pme mesh/force 1.072 Step Time 44085000 88170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49138e+03 2.45184e+04 1.79318e+04 1.99365e+02 3.51443e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60809e+04 -2.99388e+03 -2.58073e+05 6.25061e+02 -1.43706e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49511e+04 -8.87546e+04 1.58967e+06 2.94130e+02 -1.45620e+02 Constr. rmsd 2.97991e-06 DD step 44085999 vol min/aver 0.313 load imb.: force 14.0% pme mesh/force 1.075 Step Time 44086000 88172.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36491e+03 2.45393e+04 1.79054e+04 2.06139e+02 3.47174e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59771e+04 -2.84695e+03 -2.58389e+05 6.48221e+02 -1.44123e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41883e+04 -8.99351e+04 1.58984e+06 2.90047e+02 -3.25774e+02 Constr. rmsd 3.07470e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 44086999 vol min/aver 0.322! load imb.: force 11.2% pme mesh/force 1.072 Step Time 44087000 88174.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51215e+03 2.42677e+04 1.78469e+04 1.70700e+02 3.47928e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59945e+04 -2.28434e+03 -2.59304e+05 6.52641e+02 -1.44664e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43096e+04 -9.03546e+04 1.58974e+06 2.90696e+02 -2.54980e+02 Constr. rmsd 2.92629e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 44087999 vol min/aver 0.322! load imb.: force 8.0% pme mesh/force 1.092 Step Time 44088000 88176.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31642e+03 2.41280e+04 1.79713e+04 1.72270e+02 3.47153e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60361e+04 -1.91011e+03 -2.60056e+05 6.06671e+02 -1.45264e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47941e+04 -9.04696e+04 1.58986e+06 2.93290e+02 4.71170e+02 Constr. rmsd 2.96512e-06 DD step 44088999 vol min/aver 0.329 load imb.: force 10.7% pme mesh/force 1.069 Step Time 44089000 88178.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44144e+03 2.41031e+04 1.78905e+04 2.04664e+02 3.41063e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59184e+04 -1.98421e+03 -2.60307e+05 6.27019e+02 -1.45695e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.39201e+04 -9.17750e+04 1.58990e+06 2.88612e+02 3.60014e+02 Constr. rmsd 2.89753e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44089999 vol min/aver 0.327! load imb.: force 9.4% pme mesh/force 1.109 Step Time 44090000 88180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38641e+03 2.36132e+04 1.78633e+04 1.58625e+02 3.47249e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59079e+04 -2.03445e+03 -2.59793e+05 5.93796e+02 -1.45832e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52153e+04 -9.06170e+04 1.58979e+06 2.95544e+02 4.46984e+02 Constr. rmsd 3.14729e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44090999 vol min/aver 0.324! load imb.: force 9.6% pme mesh/force 1.090 Step Time 44091000 88182.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40388e+03 2.44076e+04 1.78740e+04 2.28205e+02 3.45797e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56118e+04 -2.79761e+03 -2.58684e+05 5.87090e+02 -1.44911e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48289e+04 -9.00822e+04 1.58992e+06 2.93476e+02 -5.12598e+01 Constr. rmsd 2.87870e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44091999 vol min/aver 0.297! load imb.: force 11.6% pme mesh/force 1.057 Step Time 44092000 88184.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54004e+03 2.44796e+04 1.78768e+04 1.55819e+02 3.48341e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58301e+04 -1.68690e+03 -2.59765e+05 6.41890e+02 -1.44444e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51343e+04 -8.93097e+04 1.58991e+06 2.95110e+02 1.19121e+02 Constr. rmsd 3.00437e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44092999 vol min/aver 0.313! load imb.: force 14.0% pme mesh/force 1.064 Step Time 44093000 88186.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57379e+03 2.42881e+04 1.81004e+04 2.15069e+02 3.41149e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58410e+04 -2.90614e+03 -2.58977e+05 5.84388e+02 -1.44869e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54914e+04 -8.93778e+04 1.59006e+06 2.97022e+02 -4.66819e+02 Constr. rmsd 3.01353e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 44093999 vol min/aver 0.318! load imb.: force 12.0% pme mesh/force 1.074 Step Time 44094000 88188.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41452e+03 2.44992e+04 1.77110e+04 1.71984e+02 3.34892e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61129e+04 -2.15423e+03 -2.59339e+05 6.30015e+02 -1.44604e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54587e+04 -8.91456e+04 1.59004e+06 2.96847e+02 -3.58327e+02 Constr. rmsd 3.00243e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 44094999 vol min/aver 0.326! load imb.: force 9.9% pme mesh/force 1.078 Step Time 44095000 88190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54002e+03 2.40312e+04 1.79369e+04 1.81300e+02 3.56241e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60633e+04 -1.80438e+03 -2.59662e+05 6.05471e+02 -1.44546e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50463e+04 -8.94993e+04 1.59012e+06 2.94639e+02 4.09316e+02 Constr. rmsd 2.95416e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44095999 vol min/aver 0.328! load imb.: force 11.9% pme mesh/force 1.094 Step Time 44096000 88192.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51450e+03 2.39279e+04 1.76694e+04 1.82028e+02 3.42067e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60759e+04 -2.43503e+03 -2.59089e+05 6.23215e+02 -1.45111e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46258e+04 -9.04850e+04 1.58998e+06 2.92388e+02 -1.43580e+02 Constr. rmsd 3.07348e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 44096999 vol min/aver 0.328! load imb.: force 9.4% pme mesh/force 1.102 Step Time 44097000 88194.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55058e+03 2.43301e+04 1.78798e+04 2.02575e+02 3.38487e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61630e+04 -3.03145e+03 -2.58624e+05 6.57400e+02 -1.44488e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53432e+04 -8.91444e+04 1.59021e+06 2.96229e+02 -3.28114e+02 Constr. rmsd 2.94760e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44097999 vol min/aver 0.340! load imb.: force 13.5% pme mesh/force 1.097 Step Time 44098000 88196.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67185e+03 2.48231e+04 1.80190e+04 1.98166e+02 3.36573e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60093e+04 -2.33797e+03 -2.59078e+05 5.95044e+02 -1.43734e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55191e+04 -8.82146e+04 1.59029e+06 2.97170e+02 -1.62677e+02 Constr. rmsd 3.05501e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44098999 vol min/aver 0.337! load imb.: force 9.1% pme mesh/force 1.061 Step Time 44099000 88198.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43519e+03 2.43556e+04 1.78767e+04 1.53917e+02 3.51498e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61061e+04 -2.87230e+03 -2.58238e+05 6.19572e+02 -1.44049e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52971e+04 -8.87516e+04 1.59015e+06 2.95982e+02 5.70375e+01 Constr. rmsd 2.97446e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 44099999 vol min/aver 0.348! load imb.: force 9.3% pme mesh/force 1.095 Step Time 44100000 88200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53153e+03 2.45151e+04 1.77718e+04 1.77434e+02 3.38530e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61212e+04 -2.01953e+03 -2.59599e+05 5.84545e+02 -1.44531e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54356e+04 -8.90955e+04 1.59011e+06 2.96723e+02 -4.25108e+02 Constr. rmsd 2.80076e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 44100999 vol min/aver 0.354! load imb.: force 11.2% pme mesh/force 1.104 Step Time 44101000 88202.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61134e+03 2.43948e+04 1.80091e+04 1.82067e+02 3.53803e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60560e+04 -3.01098e+03 -2.58066e+05 6.17600e+02 -1.43668e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52449e+04 -8.84228e+04 1.59021e+06 2.95703e+02 1.04362e+02 Constr. rmsd 2.95007e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 44101999 vol min/aver 0.340! load imb.: force 13.5% pme mesh/force 1.083 Step Time 44102000 88204.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59346e+03 2.47265e+04 1.78594e+04 1.67124e+02 3.42334e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59000e+04 -2.20540e+03 -2.58666e+05 5.91799e+02 -1.43609e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61364e+04 -8.74730e+04 1.59037e+06 3.00474e+02 1.74031e+02 Constr. rmsd 2.92631e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 44102999 vol min/aver 0.318! load imb.: force 12.6% pme mesh/force 1.057 Step Time 44103000 88206.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57584e+03 2.44664e+04 1.80449e+04 2.08724e+02 3.52712e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61419e+04 -2.26236e+03 -2.58624e+05 6.13086e+02 -1.43309e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52621e+04 -8.80468e+04 1.59039e+06 2.95795e+02 -7.92225e+01 Constr. rmsd 3.05696e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 44103999 vol min/aver 0.317! load imb.: force 9.8% pme mesh/force 1.083 Step Time 44104000 88208.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51116e+03 2.45702e+04 1.78168e+04 1.87789e+02 3.48179e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61966e+04 -2.37855e+03 -2.58654e+05 6.12408e+02 -1.43656e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61466e+04 -8.75093e+04 1.59051e+06 3.00529e+02 4.37568e+02 Constr. rmsd 3.04536e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44104999 vol min/aver 0.319! load imb.: force 8.7% pme mesh/force 1.082 Step Time 44105000 88210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43400e+03 2.44503e+04 1.77606e+04 1.94873e+02 3.41905e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58380e+04 -2.56529e+03 -2.58325e+05 6.25587e+02 -1.44168e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50097e+04 -8.91579e+04 1.59042e+06 2.94444e+02 -2.89648e+02 Constr. rmsd 2.97757e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 44105999 vol min/aver 0.315! load imb.: force 12.3% pme mesh/force 1.079 Step Time 44106000 88212.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67194e+03 2.41768e+04 1.78328e+04 2.12562e+02 3.47732e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61062e+04 -2.37949e+03 -2.58776e+05 6.38465e+02 -1.44039e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52033e+04 -8.88362e+04 1.59041e+06 2.95480e+02 -3.31565e+02 Constr. rmsd 2.97074e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 44106999 vol min/aver 0.341! load imb.: force 11.4% pme mesh/force 1.079 Step Time 44107000 88214.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64685e+03 2.42933e+04 1.78088e+04 1.72009e+02 3.47342e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61009e+04 -1.80465e+03 -2.59754e+05 6.33106e+02 -1.44430e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52264e+04 -8.92034e+04 1.59047e+06 2.95604e+02 2.36652e+02 Constr. rmsd 2.87443e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 44107999 vol min/aver 0.327! load imb.: force 11.3% pme mesh/force 1.075 Step Time 44108000 88216.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33162e+03 2.41655e+04 1.78232e+04 1.85144e+02 3.45261e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61303e+04 -1.68080e+03 -2.59562e+05 6.37026e+02 -1.44517e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51138e+04 -8.94035e+04 1.59033e+06 2.95001e+02 1.87994e+02 Constr. rmsd 2.93226e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 44108999 vol min/aver 0.329! load imb.: force 14.0% pme mesh/force 1.108 Step Time 44109000 88218.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40452e+03 2.38594e+04 1.77227e+04 2.15535e+02 3.43124e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61696e+04 -2.42360e+03 -2.59348e+05 6.50397e+02 -1.45318e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50438e+04 -9.02744e+04 1.59051e+06 2.94626e+02 3.59132e+01 Constr. rmsd 3.01936e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44109999 vol min/aver 0.342! load imb.: force 11.0% pme mesh/force 1.064 Step Time 44110000 88220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39320e+03 2.43293e+04 1.79877e+04 1.49538e+02 3.38280e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59322e+04 -1.93911e+03 -2.59305e+05 6.19127e+02 -1.44450e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48751e+04 -8.95752e+04 1.59070e+06 2.93723e+02 1.82544e+02 Constr. rmsd 3.01396e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 44110999 vol min/aver 0.358! load imb.: force 10.1% pme mesh/force 1.097 Step Time 44111000 88222.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43257e+03 2.42888e+04 1.80766e+04 1.84751e+02 3.56681e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62320e+04 -1.79817e+03 -2.59202e+05 6.32799e+02 -1.43586e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47660e+04 -8.88196e+04 1.59083e+06 2.93139e+02 7.86530e+02 Constr. rmsd 2.90486e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 44111999 vol min/aver 0.358! load imb.: force 8.8% pme mesh/force 1.089 Step Time 44112000 88224.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43303e+03 2.42340e+04 1.80716e+04 1.54829e+02 3.49622e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59568e+04 -2.68960e+03 -2.58398e+05 6.27004e+02 -1.44114e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55271e+04 -8.85870e+04 1.59092e+06 2.97213e+02 4.63105e+01 Constr. rmsd 3.11132e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 44112999 vol min/aver 0.346! load imb.: force 12.6% pme mesh/force 1.109 Step Time 44113000 88226.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50398e+03 2.44131e+04 1.78359e+04 2.21609e+02 3.52284e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60247e+04 -2.95652e+03 -2.58213e+05 5.64035e+02 -1.44084e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51472e+04 -8.89363e+04 1.59086e+06 2.95180e+02 1.25727e+02 Constr. rmsd 2.99166e-06 DD step 44113999 vol min/aver 0.357 load imb.: force 9.3% pme mesh/force 1.070 Step Time 44114000 88228.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65431e+03 2.42807e+04 1.80105e+04 1.71987e+02 3.44296e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61831e+04 -2.62394e+03 -2.58330e+05 5.97314e+02 -1.43613e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54317e+04 -8.81814e+04 1.59083e+06 2.96702e+02 -9.82232e+01 Constr. rmsd 2.97099e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 44114999 vol min/aver 0.350! load imb.: force 10.9% pme mesh/force 1.094 Step Time 44115000 88230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56302e+03 2.42028e+04 1.80504e+04 1.69812e+02 3.43646e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61841e+04 -2.86196e+03 -2.58146e+05 6.23462e+02 -1.43778e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51206e+04 -8.86577e+04 1.59083e+06 2.95037e+02 -1.13318e+02 Constr. rmsd 3.04315e-06 DD step 44115999 vol min/aver 0.368 load imb.: force 10.8% pme mesh/force 1.089 Step Time 44116000 88232.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59180e+03 2.44271e+04 1.81020e+04 1.99356e+02 3.29047e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60300e+04 -2.15106e+03 -2.59056e+05 5.91024e+02 -1.43975e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54843e+04 -8.84908e+04 1.59084e+06 2.96984e+02 -3.60171e+02 Constr. rmsd 3.03204e-06 DD step 44116999 vol min/aver 0.365 load imb.: force 9.0% pme mesh/force 1.097 Step Time 44117000 88234.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46293e+03 2.48164e+04 1.78985e+04 1.79423e+02 3.53323e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59630e+04 -2.29126e+03 -2.58501e+05 6.26011e+02 -1.43313e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45654e+04 -8.87474e+04 1.59094e+06 2.92065e+02 3.52341e+02 Constr. rmsd 3.02224e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 44117999 vol min/aver 0.371! load imb.: force 9.4% pme mesh/force 1.058 Step Time 44118000 88236.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31833e+03 2.43629e+04 1.79618e+04 2.00569e+02 3.53810e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60452e+04 -2.07928e+03 -2.59176e+05 5.88990e+02 -1.44240e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49799e+04 -8.92599e+04 1.59086e+06 2.94284e+02 1.00822e+02 Constr. rmsd 2.94198e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 44118999 vol min/aver 0.367! load imb.: force 12.7% pme mesh/force 1.040 Step Time 44119000 88238.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64280e+03 2.45320e+04 1.79189e+04 1.47216e+02 3.46855e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59386e+04 -2.72049e+03 -2.58301e+05 5.82620e+02 -1.43790e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46520e+04 -8.91385e+04 1.59112e+06 2.92529e+02 -3.27069e+02 Constr. rmsd 3.03234e-06 DD step 44119999 vol min/aver 0.354 load imb.: force 10.4% pme mesh/force 1.094 Step Time 44120000 88240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47778e+03 2.45773e+04 1.79840e+04 1.59276e+02 3.40921e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59564e+04 -3.14125e+03 -2.58388e+05 6.21449e+02 -1.44344e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51703e+04 -8.91740e+04 1.59112e+06 2.95303e+02 -3.88748e+02 Constr. rmsd 2.92017e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44120999 vol min/aver 0.367! load imb.: force 10.1% pme mesh/force 1.085 Step Time 44121000 88242.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34427e+03 2.42473e+04 1.77960e+04 2.43659e+02 3.43046e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61998e+04 -2.21111e+03 -2.59375e+05 6.26759e+02 -1.44698e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51259e+04 -8.95719e+04 1.59115e+06 2.95066e+02 5.59294e+02 Constr. rmsd 3.04698e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 44121999 vol min/aver 0.360! load imb.: force 10.1% pme mesh/force 1.088 Step Time 44122000 88244.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44482e+03 2.40273e+04 1.79300e+04 2.06754e+02 3.51131e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60104e+04 -1.77360e+03 -2.60152e+05 6.48936e+02 -1.45146e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49948e+04 -9.01511e+04 1.59121e+06 2.94364e+02 2.25498e+02 Constr. rmsd 2.97974e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44122999 vol min/aver 0.372! load imb.: force 12.5% pme mesh/force 1.060 Step Time 44123000 88246.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40408e+03 2.42441e+04 1.78905e+04 2.11035e+02 3.40911e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59185e+04 -1.90421e+03 -2.59913e+05 6.03196e+02 -1.45137e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51722e+04 -8.99648e+04 1.59111e+06 2.95313e+02 3.34882e+02 Constr. rmsd 2.94871e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44123999 vol min/aver 0.367! load imb.: force 8.5% pme mesh/force 1.059 Step Time 44124000 88248.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46478e+03 2.40854e+04 1.79457e+04 2.01536e+02 3.44784e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59299e+04 -1.89148e+03 -2.59761e+05 5.67912e+02 -1.45009e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52314e+04 -8.97777e+04 1.59117e+06 2.95630e+02 3.21329e+01 Constr. rmsd 2.97880e-06 DD step 44124999 vol min/aver 0.357 load imb.: force 11.6% pme mesh/force 1.063 Step Time 44125000 88250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66787e+03 2.46868e+04 1.79663e+04 1.85964e+02 3.33048e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57080e+04 -2.16045e+03 -2.58237e+05 6.17406e+02 -1.43235e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58541e+04 -8.73805e+04 1.59113e+06 2.98963e+02 1.19554e+02 Constr. rmsd 2.86179e-06 DD step 44125999 vol min/aver 0.364 load imb.: force 10.4% pme mesh/force 1.057 Step Time 44126000 88252.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61931e+03 2.43218e+04 1.78799e+04 2.02178e+02 3.43458e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59894e+04 -2.70734e+03 -2.58209e+05 6.20335e+02 -1.43849e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49381e+04 -8.89106e+04 1.59109e+06 2.94060e+02 -3.55479e+02 Constr. rmsd 2.97774e-06 DD step 44126999 vol min/aver 0.344 load imb.: force 10.8% pme mesh/force 1.068 Step Time 44127000 88254.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39161e+03 2.37931e+04 1.79079e+04 2.07395e+02 3.50242e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60317e+04 -2.28056e+03 -2.58715e+05 6.14919e+02 -1.44546e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55239e+04 -8.90223e+04 1.59121e+06 2.97196e+02 2.21318e+02 Constr. rmsd 3.12881e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44127999 vol min/aver 0.351! load imb.: force 8.3% pme mesh/force 1.064 Step Time 44128000 88256.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50477e+03 2.42683e+04 1.79895e+04 2.12151e+02 3.49468e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60336e+04 -2.58846e+03 -2.58414e+05 6.29470e+02 -1.43870e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59049e+04 -8.79646e+04 1.59138e+06 2.99235e+02 1.09010e+02 Constr. rmsd 3.13083e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44128999 vol min/aver 0.369! load imb.: force 11.4% pme mesh/force 1.052 Step Time 44129000 88258.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53301e+03 2.47737e+04 1.80542e+04 2.04005e+02 3.52270e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61801e+04 -2.42214e+03 -2.58505e+05 6.42820e+02 -1.43017e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58437e+04 -8.71731e+04 1.59152e+06 2.98907e+02 1.74385e+02 Constr. rmsd 2.99193e-06 DD step 44129999 vol min/aver 0.365 load imb.: force 11.4% pme mesh/force 1.096 Step Time 44130000 88260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37372e+03 2.43545e+04 1.79964e+04 1.90602e+02 3.47262e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58086e+04 -2.31181e+03 -2.58782e+05 6.60756e+02 -1.44236e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50783e+04 -8.91580e+04 1.59166e+06 2.94811e+02 -2.69988e+02 Constr. rmsd 2.94546e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 44130999 vol min/aver 0.364! load imb.: force 8.7% pme mesh/force 1.071 Step Time 44131000 88262.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54376e+03 2.45007e+04 1.81748e+04 1.37061e+02 3.55294e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58983e+04 -1.99432e+03 -2.59848e+05 6.34265e+02 -1.44401e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56957e+04 -8.87050e+04 1.59171e+06 2.98115e+02 1.79623e+02 Constr. rmsd 2.97528e-06 DD step 44131999 vol min/aver 0.357 load imb.: force 11.8% pme mesh/force 1.068 Step Time 44132000 88264.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50691e+03 2.42227e+04 1.78723e+04 1.85202e+02 3.44994e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60044e+04 -2.81972e+03 -2.58869e+05 6.14968e+02 -1.44832e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47687e+04 -9.00632e+04 1.59173e+06 2.93154e+02 -1.41723e+02 Constr. rmsd 3.11175e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44132999 vol min/aver 0.358! load imb.: force 14.1% pme mesh/force 1.069 Step Time 44133000 88266.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43098e+03 2.46400e+04 1.78090e+04 1.92492e+02 3.43834e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60812e+04 -1.87432e+03 -2.60172e+05 5.74987e+02 -1.44879e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47505e+04 -9.01289e+04 1.59177e+06 2.93056e+02 -2.64361e+02 Constr. rmsd 2.81196e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44133999 vol min/aver 0.374! load imb.: force 14.7% pme mesh/force 1.116 Step Time 44134000 88268.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35811e+03 2.43007e+04 1.80371e+04 1.48742e+02 3.52761e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60337e+04 -1.42486e+03 -2.60185e+05 6.18264e+02 -1.44585e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44820e+04 -9.01035e+04 1.59168e+06 2.91619e+02 1.99760e+02 Constr. rmsd 2.95679e-06 DD step 44134999 vol min/aver 0.347 load imb.: force 11.3% pme mesh/force 1.051 Step Time 44135000 88270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39553e+03 2.42214e+04 1.78034e+04 1.98419e+02 3.51142e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59043e+04 -2.02733e+03 -2.59640e+05 5.83697e+02 -1.45049e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50360e+04 -9.00134e+04 1.59179e+06 2.94584e+02 7.58915e+02 Constr. rmsd 2.99171e-06 DD step 44135999 vol min/aver 0.353 load imb.: force 10.2% pme mesh/force 1.106 Step Time 44136000 88272.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53902e+03 2.40243e+04 1.78342e+04 1.88189e+02 3.48588e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62712e+04 -2.05069e+03 -2.59736e+05 6.08615e+02 -1.44835e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55649e+04 -8.92701e+04 1.59177e+06 2.97415e+02 1.83703e+02 Constr. rmsd 3.06197e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 44136999 vol min/aver 0.368! load imb.: force 12.4% pme mesh/force 1.092 Step Time 44137000 88274.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22208e+03 2.43484e+04 1.77775e+04 2.44684e+02 3.56337e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62001e+04 -2.51708e+03 -2.59461e+05 6.24282e+02 -1.44997e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52550e+04 -8.97424e+04 1.59194e+06 2.95756e+02 4.60641e+02 Constr. rmsd 3.04076e-06 DD step 44137999 vol min/aver 0.354 load imb.: force 12.7% pme mesh/force 1.054 Step Time 44138000 88276.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51544e+03 2.40856e+04 1.79385e+04 1.79577e+02 3.43370e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61509e+04 -1.89484e+03 -2.60365e+05 6.17441e+02 -1.45339e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52500e+04 -9.00889e+04 1.59193e+06 2.95730e+02 8.15066e+01 Constr. rmsd 2.90771e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44138999 vol min/aver 0.354! load imb.: force 11.6% pme mesh/force 1.077 Step Time 44139000 88278.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39925e+03 2.47300e+04 1.80230e+04 1.63912e+02 3.43113e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62858e+04 -2.17507e+03 -2.59538e+05 6.37530e+02 -1.44042e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53170e+04 -8.87254e+04 1.59201e+06 2.96088e+02 2.37731e+02 Constr. rmsd 3.00314e-06 DD step 44139999 vol min/aver 0.363 load imb.: force 11.2% pme mesh/force 1.078 Step Time 44140000 88280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48111e+03 2.42676e+04 1.78950e+04 1.69600e+02 3.47194e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62366e+04 -1.94795e+03 -2.59745e+05 6.16029e+02 -1.44556e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55292e+04 -8.90264e+04 1.59204e+06 2.97224e+02 1.28943e+02 Constr. rmsd 3.00997e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 44140999 vol min/aver 0.341! load imb.: force 9.4% pme mesh/force 1.069 Step Time 44141000 88282.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33699e+03 2.44590e+04 1.77468e+04 1.99638e+02 3.50804e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63570e+04 -2.92185e+03 -2.58631e+05 6.01977e+02 -1.44343e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58269e+04 -8.85162e+04 1.59198e+06 2.98818e+02 1.53629e+02 Constr. rmsd 3.09606e-06 DD step 44141999 vol min/aver 0.355 load imb.: force 11.6% pme mesh/force 1.070 Step Time 44142000 88284.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48248e+03 2.40139e+04 1.79288e+04 1.93661e+02 3.42783e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61874e+04 -2.26602e+03 -2.58994e+05 6.12432e+02 -1.44414e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53369e+04 -8.90771e+04 1.59186e+06 2.96195e+02 -2.44338e+02 Constr. rmsd 2.97489e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 44142999 vol min/aver 0.375! load imb.: force 10.6% pme mesh/force 1.059 Step Time 44143000 88286.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50075e+03 2.39076e+04 1.79045e+04 1.91779e+02 3.50281e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63516e+04 -2.26490e+03 -2.59536e+05 6.13694e+02 -1.44828e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45457e+04 -9.02821e+04 1.59204e+06 2.91960e+02 3.18433e+02 Constr. rmsd 2.98545e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 44143999 vol min/aver 0.347! load imb.: force 10.7% pme mesh/force 1.072 Step Time 44144000 88288.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44533e+03 2.42054e+04 1.77759e+04 2.17497e+02 3.55202e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64872e+04 -2.54865e+03 -2.58938e+05 6.36622e+02 -1.44166e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56787e+04 -8.84877e+04 1.59199e+06 2.98024e+02 3.72204e+02 Constr. rmsd 3.04815e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44144999 vol min/aver 0.349! load imb.: force 9.2% pme mesh/force 1.116 Step Time 44145000 88290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28575e+03 2.44697e+04 1.79252e+04 2.00959e+02 3.44488e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64458e+04 -1.56747e+03 -2.59874e+05 6.04197e+02 -1.44065e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54515e+04 -8.86135e+04 1.59209e+06 2.96808e+02 2.76878e+02 Constr. rmsd 3.04898e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44145999 vol min/aver 0.348! load imb.: force 11.5% pme mesh/force 1.101 Step Time 44146000 88292.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47039e+03 2.40540e+04 1.79303e+04 1.74467e+02 3.33082e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63506e+04 -1.49931e+03 -2.59854e+05 6.54812e+02 -1.44388e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54356e+04 -8.89526e+04 1.59203e+06 2.96723e+02 6.65261e+01 Constr. rmsd 3.07595e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 44146999 vol min/aver 0.347! load imb.: force 10.2% pme mesh/force 1.075 Step Time 44147000 88294.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45758e+03 2.41898e+04 1.78599e+04 1.88585e+02 3.48232e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64320e+04 -2.06846e+03 -2.60174e+05 6.04416e+02 -1.45028e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50543e+04 -8.99738e+04 1.59237e+06 2.94682e+02 -2.91081e+01 Constr. rmsd 3.09453e-06 DD step 44147999 vol min/aver 0.355 load imb.: force 10.8% pme mesh/force 1.107 Step Time 44148000 88296.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55253e+03 2.42747e+04 1.78288e+04 1.82215e+02 3.35800e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62791e+04 -2.28944e+03 -2.59655e+05 5.82442e+02 -1.44886e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48651e+04 -9.00212e+04 1.59228e+06 2.93670e+02 -2.64792e+02 Constr. rmsd 2.88207e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44148999 vol min/aver 0.359! load imb.: force 9.4% pme mesh/force 1.085 Step Time 44149000 88298.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30592e+03 2.40944e+04 1.79066e+04 1.98430e+02 3.45971e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65586e+04 -1.94513e+03 -2.60354e+05 6.05894e+02 -1.45170e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53657e+04 -8.98038e+04 1.59243e+06 2.96349e+02 5.10690e+02 Constr. rmsd 3.12477e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44149999 vol min/aver 0.365! load imb.: force 9.4% pme mesh/force 1.130 Step Time 44150000 88300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49220e+03 2.45109e+04 1.78945e+04 1.71092e+02 3.44202e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62058e+04 -2.72339e+03 -2.59246e+05 5.98801e+02 -1.44654e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55337e+04 -8.91204e+04 1.59252e+06 2.97249e+02 -1.42760e+02 Constr. rmsd 2.98840e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 44150999 vol min/aver 0.365! load imb.: force 9.0% pme mesh/force 1.111 Step Time 44151000 88302.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55450e+03 2.42639e+04 1.80774e+04 1.74827e+02 3.42017e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63022e+04 -2.48927e+03 -2.59106e+05 6.92322e+02 -1.44110e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55877e+04 -8.85224e+04 1.59241e+06 2.97537e+02 -5.09184e+02 Constr. rmsd 3.01915e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 44151999 vol min/aver 0.370! load imb.: force 9.8% pme mesh/force 1.111 Step Time 44152000 88304.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53009e+03 2.47160e+04 1.79226e+04 2.06874e+02 3.52730e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61075e+04 -2.77297e+03 -2.58445e+05 6.05379e+02 -1.43603e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57615e+04 -8.78411e+04 1.59227e+06 2.98468e+02 3.51413e+02 Constr. rmsd 3.05469e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 44152999 vol min/aver 0.357! load imb.: force 9.0% pme mesh/force 1.088 Step Time 44153000 88306.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56109e+03 2.47153e+04 1.77610e+04 1.83642e+02 3.48849e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63064e+04 -2.21667e+03 -2.58930e+05 6.10822e+02 -1.43520e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57950e+04 -8.77249e+04 1.59215e+06 2.98647e+02 2.69616e+01 Constr. rmsd 3.26948e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 44153999 vol min/aver 0.357! load imb.: force 9.8% pme mesh/force 1.085 Step Time 44154000 88308.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59220e+03 2.45372e+04 1.77703e+04 2.04495e+02 3.45953e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59109e+04 -2.23654e+03 -2.58214e+05 6.34115e+02 -1.43342e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58300e+04 -8.75119e+04 1.59218e+06 2.98834e+02 4.21808e+02 Constr. rmsd 3.01750e-06 DD step 44154999 vol min/aver 0.348 load imb.: force 9.6% pme mesh/force 1.109 Step Time 44155000 88310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46500e+03 2.42736e+04 1.79180e+04 1.65926e+02 3.50913e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60702e+04 -2.14236e+03 -2.58663e+05 6.42078e+02 -1.43761e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54993e+04 -8.82620e+04 1.59220e+06 2.97064e+02 8.49798e+01 Constr. rmsd 2.99053e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 44155999 vol min/aver 0.332! load imb.: force 10.3% pme mesh/force 1.096 Step Time 44156000 88312.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48299e+03 2.43611e+04 1.77979e+04 1.86559e+02 3.39299e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58771e+04 -2.35044e+03 -2.58305e+05 6.59345e+02 -1.43898e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49442e+04 -8.89537e+04 1.59218e+06 2.94093e+02 -2.72644e+02 Constr. rmsd 2.97671e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 44156999 vol min/aver 0.304! load imb.: force 10.0% pme mesh/force 1.063 Step Time 44157000 88314.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33296e+03 2.42392e+04 1.78341e+04 2.03330e+02 3.54213e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62535e+04 -2.07552e+03 -2.59045e+05 6.07215e+02 -1.44108e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45404e+04 -8.95674e+04 1.59223e+06 2.91932e+02 2.71778e+02 Constr. rmsd 3.00733e-06 DD step 44157999 vol min/aver 0.326 load imb.: force 12.2% pme mesh/force 1.114 Step Time 44158000 88316.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61391e+03 2.41451e+04 1.78362e+04 1.96619e+02 3.40665e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61393e+04 -1.97954e+03 -2.58383e+05 6.46500e+02 -1.43378e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56387e+04 -8.77397e+04 1.59235e+06 2.97810e+02 -1.90638e+02 Constr. rmsd 3.06745e-06 DD step 44158999 vol min/aver 0.328 load imb.: force 11.1% pme mesh/force 1.119 Step Time 44159000 88318.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45857e+03 2.43929e+04 1.78868e+04 1.94312e+02 3.32811e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60993e+04 -1.98427e+03 -2.59086e+05 6.13736e+02 -1.44097e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55937e+04 -8.85031e+04 1.59236e+06 2.97569e+02 -2.64412e+02 Constr. rmsd 3.05338e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 44159999 vol min/aver 0.350! load imb.: force 13.2% pme mesh/force 1.088 Step Time 44160000 88320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37482e+03 2.46813e+04 1.78860e+04 1.59814e+02 3.50270e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59959e+04 -1.75373e+03 -2.58927e+05 6.32179e+02 -1.43448e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57224e+04 -8.77253e+04 1.59262e+06 2.98259e+02 1.81250e+02 Constr. rmsd 2.93503e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 44160999 vol min/aver 0.351! load imb.: force 12.9% pme mesh/force 1.084 Step Time 44161000 88322.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46654e+03 2.38862e+04 1.79208e+04 1.82979e+02 3.51642e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60906e+04 -1.73081e+03 -2.59605e+05 6.40336e+02 -1.44632e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58568e+04 -8.87752e+04 1.59267e+06 2.98977e+02 1.88907e+02 Constr. rmsd 3.01410e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 44161999 vol min/aver 0.356! load imb.: force 12.7% pme mesh/force 1.146 Step Time 44162000 88324.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48977e+03 2.43779e+04 1.79267e+04 1.84753e+02 3.46592e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59115e+04 -1.70940e+03 -2.59648e+05 6.60878e+02 -1.44340e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53505e+04 -8.89893e+04 1.59270e+06 2.96268e+02 -7.01613e+01 Constr. rmsd 2.97926e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 44162999 vol min/aver 0.349! load imb.: force 8.4% pme mesh/force 1.110 Step Time 44163000 88326.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59013e+03 2.48248e+04 1.79253e+04 2.13999e+02 3.34129e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60294e+04 -2.15985e+03 -2.59311e+05 6.33776e+02 -1.43912e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59451e+04 -8.79670e+04 1.59277e+06 2.99450e+02 -5.55695e+02 Constr. rmsd 3.07840e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 44163999 vol min/aver 0.344! load imb.: force 13.8% pme mesh/force 1.093 Step Time 44164000 88328.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37310e+03 2.45822e+04 1.79746e+04 1.72608e+02 3.46838e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59416e+04 -1.84898e+03 -2.59050e+05 5.89963e+02 -1.43796e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59246e+04 -8.78718e+04 1.59282e+06 2.99340e+02 2.13376e+02 Constr. rmsd 3.02690e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44164999 vol min/aver 0.367! load imb.: force 10.6% pme mesh/force 1.062 Step Time 44165000 88330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36872e+03 2.42972e+04 1.78750e+04 1.99001e+02 3.55549e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62049e+04 -3.14428e+03 -2.57910e+05 6.12181e+02 -1.43941e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51993e+04 -8.87420e+04 1.59294e+06 2.95458e+02 -3.28334e+02 Constr. rmsd 2.98668e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 44165999 vol min/aver 0.346! load imb.: force 10.5% pme mesh/force 1.119 Step Time 44166000 88332.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36307e+03 2.42392e+04 1.75825e+04 1.80470e+02 3.43003e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62888e+04 -2.36328e+03 -2.59909e+05 6.28438e+02 -1.45559e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49346e+04 -9.06247e+04 1.59310e+06 2.94042e+02 3.17448e+02 Constr. rmsd 2.99679e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 44166999 vol min/aver 0.358! load imb.: force 11.0% pme mesh/force 1.053 Step Time 44167000 88334.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61805e+03 2.42878e+04 1.78727e+04 1.36642e+02 3.61256e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63444e+04 -1.87253e+03 -2.60179e+05 5.90947e+02 -1.44589e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47815e+04 -8.98071e+04 1.59328e+06 2.93222e+02 6.65112e+02 Constr. rmsd 2.90956e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 44167999 vol min/aver 0.329! load imb.: force 13.2% pme mesh/force 1.036 Step Time 44168000 88336.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46416e+03 2.45457e+04 1.77369e+04 1.76510e+02 3.48106e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61764e+04 -2.52193e+03 -2.59633e+05 6.05119e+02 -1.44970e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51076e+04 -8.98619e+04 1.59318e+06 2.94968e+02 1.97236e+02 Constr. rmsd 3.08268e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44168999 vol min/aver 0.343! load imb.: force 12.7% pme mesh/force 1.034 Step Time 44169000 88338.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47360e+03 2.41692e+04 1.78438e+04 1.80200e+02 3.43738e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61136e+04 -2.17101e+03 -2.59789e+05 6.01453e+02 -1.45141e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48143e+04 -9.03263e+04 1.59310e+06 2.93397e+02 -2.84508e+02 Constr. rmsd 2.99379e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44169999 vol min/aver 0.367! load imb.: force 9.5% pme mesh/force 1.076 Step Time 44170000 88340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45017e+03 2.43107e+04 1.78631e+04 1.92044e+02 3.46871e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63810e+04 -1.67175e+03 -2.60370e+05 5.82215e+02 -1.44794e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48314e+04 -8.99628e+04 1.59316e+06 2.93489e+02 2.67307e+02 Constr. rmsd 2.92369e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44170999 vol min/aver 0.351! load imb.: force 11.5% pme mesh/force 1.117 Step Time 44171000 88342.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38125e+03 2.41487e+04 1.78764e+04 2.00011e+02 3.53946e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60445e+04 -2.51559e+03 -2.59304e+05 5.99342e+02 -1.45030e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50652e+04 -8.99646e+04 1.59315e+06 2.94740e+02 4.14522e+02 Constr. rmsd 3.09380e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44171999 vol min/aver 0.340! load imb.: force 9.3% pme mesh/force 1.128 Step Time 44172000 88344.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57831e+03 2.43711e+04 1.78174e+04 1.81649e+02 3.43792e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60236e+04 -2.99339e+03 -2.58576e+05 6.24319e+02 -1.44535e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64116e+04 -8.81237e+04 1.59313e+06 3.01947e+02 -2.31443e+02 Constr. rmsd 3.12428e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44172999 vol min/aver 0.347! load imb.: force 10.0% pme mesh/force 1.099 Step Time 44173000 88346.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62690e+03 2.47946e+04 1.79598e+04 1.51144e+02 3.51463e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62761e+04 -2.58290e+03 -2.58481e+05 6.61628e+02 -1.43079e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50418e+04 -8.80376e+04 1.59320e+06 2.94616e+02 7.02336e+00 Constr. rmsd 2.98751e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44173999 vol min/aver 0.349! load imb.: force 11.0% pme mesh/force 1.108 Step Time 44174000 88348.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42092e+03 2.43005e+04 1.79320e+04 1.85380e+02 3.44965e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60549e+04 -2.63680e+03 -2.58539e+05 5.99801e+02 -1.44233e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54385e+04 -8.87941e+04 1.59326e+06 2.96739e+02 -6.45192e+01 Constr. rmsd 3.05800e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44174999 vol min/aver 0.343! load imb.: force 10.9% pme mesh/force 1.076 Step Time 44175000 88350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50408e+03 2.44758e+04 1.80053e+04 2.16431e+02 3.37964e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59208e+04 -2.24330e+03 -2.59106e+05 6.33591e+02 -1.44214e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52499e+04 -8.89637e+04 1.59320e+06 2.95729e+02 2.13760e+02 Constr. rmsd 3.00302e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 44175999 vol min/aver 0.345! load imb.: force 11.6% pme mesh/force 1.099 Step Time 44176000 88352.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42420e+03 2.44682e+04 1.80413e+04 2.11424e+02 3.46940e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57847e+04 -2.23926e+03 -2.58943e+05 5.83479e+02 -1.44200e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49244e+04 -8.92756e+04 1.59323e+06 2.93987e+02 -2.01928e+02 Constr. rmsd 2.96852e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 44176999 vol min/aver 0.335! load imb.: force 23.8% pme mesh/force 0.978 Step Time 44177000 88354.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48169e+03 2.44170e+04 1.79007e+04 1.88218e+02 3.50697e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58633e+04 -2.34319e+03 -2.58673e+05 5.69665e+02 -1.44088e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51320e+04 -8.89561e+04 1.59331e+06 2.95098e+02 5.25018e+01 Constr. rmsd 2.89656e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44177999 vol min/aver 0.337! load imb.: force 23.0% pme mesh/force 1.006 Step Time 44178000 88356.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35230e+03 2.48011e+04 1.80160e+04 2.25331e+02 3.54975e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59622e+04 -2.46866e+03 -2.58528e+05 5.97001e+02 -1.43493e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54010e+04 -8.80922e+04 1.59328e+06 2.96538e+02 4.91684e+02 Constr. rmsd 3.08545e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 44178999 vol min/aver 0.350! load imb.: force 10.8% pme mesh/force 1.099 Step Time 44179000 88358.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50413e+03 2.45618e+04 1.78190e+04 1.73893e+02 3.54640e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60171e+04 -2.50985e+03 -2.58649e+05 6.53615e+02 -1.43883e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59833e+04 -8.78999e+04 1.59332e+06 2.99655e+02 2.38041e+01 Constr. rmsd 3.12918e-06 DD step 44179999 vol min/aver 0.357 load imb.: force 11.1% pme mesh/force 1.098 Step Time 44180000 88360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60198e+03 2.45487e+04 1.81761e+04 2.15546e+02 3.51487e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60030e+04 -1.83270e+03 -2.60070e+05 6.20199e+02 -1.44222e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59174e+04 -8.83050e+04 1.59347e+06 2.99302e+02 3.55892e+02 Constr. rmsd 2.96152e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 44180999 vol min/aver 0.347! load imb.: force 10.8% pme mesh/force 1.203 Step Time 44181000 88362.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49780e+03 2.43299e+04 1.78323e+04 1.88220e+02 3.42545e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61785e+04 -2.32564e+03 -2.58971e+05 6.30916e+02 -1.44213e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48249e+04 -8.93884e+04 1.59333e+06 2.93454e+02 1.63333e+02 Constr. rmsd 2.92167e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44181999 vol min/aver 0.354! load imb.: force 24.3% pme mesh/force 1.008 Step Time 44182000 88364.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66846e+03 2.38856e+04 1.79856e+04 1.72197e+02 3.48869e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59900e+04 -2.52259e+03 -2.58620e+05 6.37923e+02 -1.44314e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46092e+04 -8.97049e+04 1.59344e+06 2.92300e+02 -5.25025e+01 Constr. rmsd 2.97862e-06 DD step 44182999 vol min/aver 0.356 load imb.: force 14.4% pme mesh/force 1.112 Step Time 44183000 88366.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32816e+03 2.41929e+04 1.81249e+04 1.90954e+02 3.49398e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59000e+04 -1.90588e+03 -2.59568e+05 6.21540e+02 -1.44621e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52822e+04 -8.93391e+04 1.59346e+06 2.95902e+02 4.96033e+02 Constr. rmsd 2.93153e-06 DD step 44183999 vol min/aver 0.303 load imb.: force 19.0% pme mesh/force 0.949 Step Time 44184000 88368.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50858e+03 2.46869e+04 1.78607e+04 2.14265e+02 3.46129e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57164e+04 -2.80225e+03 -2.58119e+05 6.17068e+02 -1.43856e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51078e+04 -8.87480e+04 1.59352e+06 2.94969e+02 -4.98089e+02 Constr. rmsd 2.92028e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44184999 vol min/aver 0.263! load imb.: force 11.9% pme mesh/force 1.069 Step Time 44185000 88370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45494e+03 2.43276e+04 1.80899e+04 1.89769e+02 3.35456e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59062e+04 -2.74828e+03 -2.58568e+05 5.88566e+02 -1.44405e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50142e+04 -8.93904e+04 1.59351e+06 2.94468e+02 -8.26368e+02 Constr. rmsd 3.11794e-06 DD step 44185999 vol min/aver 0.358 load imb.: force 12.2% pme mesh/force 1.096 Step Time 44186000 88372.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65960e+03 2.42624e+04 1.80394e+04 1.70134e+02 3.38987e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61287e+04 -1.95912e+03 -2.59659e+05 5.78953e+02 -1.44389e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47391e+04 -8.96501e+04 1.59353e+06 2.92995e+02 -8.43485e+01 Constr. rmsd 2.93129e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 44186999 vol min/aver 0.331! load imb.: force 20.4% pme mesh/force 0.996 Step Time 44187000 88374.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42564e+03 2.45060e+04 1.79881e+04 2.04083e+02 3.43254e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59046e+04 -2.03173e+03 -2.59837e+05 5.98101e+02 -1.44810e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48832e+04 -8.99266e+04 1.59361e+06 2.93767e+02 9.82903e+01 Constr. rmsd 2.86342e-06 DD step 44187999 vol min/aver 0.340 load imb.: force 17.5% pme mesh/force 1.091 Step Time 44188000 88376.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48264e+03 2.42595e+04 1.80127e+04 1.98680e+02 3.43791e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58774e+04 -2.69185e+03 -2.58969e+05 6.18783e+02 -1.44773e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49642e+04 -8.98086e+04 1.59362e+06 2.94200e+02 -7.88655e+01 Constr. rmsd 3.05890e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 44188999 vol min/aver 0.314! load imb.: force 11.9% pme mesh/force 1.148 Step Time 44189000 88378.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47172e+03 2.40384e+04 1.78283e+04 2.08666e+02 3.36069e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59796e+04 -2.29450e+03 -2.58735e+05 6.37709e+02 -1.44505e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51423e+04 -8.93625e+04 1.59372e+06 2.95153e+02 -1.60244e+02 Constr. rmsd 3.06896e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 44189999 vol min/aver 0.310! load imb.: force 12.9% pme mesh/force 1.103 Step Time 44190000 88380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43410e+03 2.44889e+04 1.79665e+04 1.77527e+02 3.36972e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61324e+04 -2.10376e+03 -2.59136e+05 5.98207e+02 -1.44072e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53128e+04 -8.87593e+04 1.59374e+06 2.96066e+02 -7.19831e+01 Constr. rmsd 3.11873e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 44190999 vol min/aver 0.294! load imb.: force 16.0% pme mesh/force 1.009 Step Time 44191000 88382.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57939e+03 2.46391e+04 1.80894e+04 2.04755e+02 3.40353e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60955e+04 -1.39031e+03 -2.60213e+05 6.21282e+02 -1.43970e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53415e+04 -8.86288e+04 1.59397e+06 2.96220e+02 1.89210e+02 Constr. rmsd 3.04279e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 44191999 vol min/aver 0.349! load imb.: force 20.7% pme mesh/force 1.023 Step Time 44192000 88384.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52878e+03 2.44904e+04 1.80998e+04 1.90882e+02 3.44186e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57516e+04 -1.99460e+03 -2.58609e+05 5.99460e+02 -1.43501e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50085e+04 -8.84925e+04 1.59393e+06 2.94437e+02 3.19862e+02 Constr. rmsd 2.94156e-06 DD step 44192999 vol min/aver 0.352 load imb.: force 18.1% pme mesh/force 1.038 Step Time 44193000 88386.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57205e+03 2.42884e+04 1.80732e+04 1.72680e+02 3.36498e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58691e+04 -2.73794e+03 -2.58345e+05 6.36648e+02 -1.44105e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54543e+04 -8.86512e+04 1.59378e+06 2.96823e+02 -7.74518e+02 Constr. rmsd 3.02339e-06 DD step 44193999 vol min/aver 0.300 load imb.: force 32.2% pme mesh/force 0.959 Step Time 44194000 88388.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53776e+03 2.43440e+04 1.80423e+04 1.55044e+02 3.29755e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58833e+04 -2.06363e+03 -2.58863e+05 6.35852e+02 -1.44030e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60685e+04 -8.79620e+04 1.59370e+06 3.00111e+02 -4.63478e+02 Constr. rmsd 3.06709e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 44194999 vol min/aver 0.314! load imb.: force 19.3% pme mesh/force 1.008 Step Time 44195000 88390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57062e+03 2.42353e+04 1.79454e+04 2.04096e+02 3.53752e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60524e+04 -1.72993e+03 -2.59274e+05 6.49424e+02 -1.43809e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52714e+04 -8.85381e+04 1.59377e+06 2.95844e+02 3.45480e+02 Constr. rmsd 3.02400e-06 DD step 44195999 vol min/aver 0.317 load imb.: force 13.7% pme mesh/force 1.077 Step Time 44196000 88392.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55140e+03 2.42885e+04 1.80050e+04 1.52652e+02 3.45839e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61021e+04 -2.69080e+03 -2.58454e+05 6.25137e+02 -1.43962e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62523e+04 -8.77097e+04 1.59390e+06 3.01095e+02 -3.12492e+02 Constr. rmsd 3.02778e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44196999 vol min/aver 0.314! load imb.: force 14.8% pme mesh/force 1.103 Step Time 44197000 88394.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56669e+03 2.43377e+04 1.79556e+04 1.66096e+02 3.40672e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61850e+04 -2.17155e+03 -2.58943e+05 6.13536e+02 -1.43883e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58111e+04 -8.80721e+04 1.59378e+06 2.98733e+02 -2.95581e+02 Constr. rmsd 2.97431e-06 DD step 44197999 vol min/aver 0.304 load imb.: force 16.0% pme mesh/force 1.055 Step Time 44198000 88396.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43003e+03 2.41880e+04 1.80122e+04 1.91121e+02 3.51671e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60623e+04 -2.10876e+03 -2.59362e+05 5.88631e+02 -1.44481e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51562e+04 -8.93252e+04 1.59398e+06 2.95228e+02 2.00911e+02 Constr. rmsd 2.97073e-06 DD step 44198999 vol min/aver 0.309 load imb.: force 10.8% pme mesh/force 1.093 Step Time 44199000 88398.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52316e+03 2.43102e+04 1.79175e+04 2.17964e+02 3.49311e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60881e+04 -1.98399e+03 -2.59529e+05 6.14517e+02 -1.44349e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50979e+04 -8.92508e+04 1.59413e+06 2.94915e+02 2.31476e+01 Constr. rmsd 2.97055e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44199999 vol min/aver 0.290! load imb.: force 14.4% pme mesh/force 1.093 Step Time 44200000 88400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51201e+03 2.40763e+04 1.79699e+04 2.21011e+02 3.43331e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60112e+04 -2.53454e+03 -2.59108e+05 6.06018e+02 -1.44812e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50156e+04 -8.97968e+04 1.59416e+06 2.94475e+02 -5.26858e+02 Constr. rmsd 3.02732e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44200999 vol min/aver 0.295! load imb.: force 10.7% pme mesh/force 1.065 Step Time 44201000 88402.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26541e+03 2.40957e+04 1.78399e+04 1.73838e+02 3.40983e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59871e+04 -2.93083e+03 -2.58558e+05 6.14216e+02 -1.45103e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48253e+04 -9.02778e+04 1.59406e+06 2.93456e+02 -3.32753e+02 Constr. rmsd 2.93708e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 44201999 vol min/aver 0.274! load imb.: force 23.9% pme mesh/force 1.000 Step Time 44202000 88404.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58549e+03 2.41038e+04 1.80551e+04 2.49334e+02 3.46138e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59995e+04 -2.30740e+03 -2.59378e+05 6.19492e+02 -1.44612e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57820e+04 -8.88297e+04 1.59412e+06 2.98577e+02 -2.27252e+02 Constr. rmsd 3.09742e-06 DD step 44202999 vol min/aver 0.280 load imb.: force 12.9% pme mesh/force 1.084 Step Time 44203000 88406.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64068e+03 2.41795e+04 1.79357e+04 1.87177e+02 3.44526e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59818e+04 -2.20420e+03 -2.58248e+05 6.23233e+02 -1.43459e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50674e+04 -8.83921e+04 1.59416e+06 2.94752e+02 -3.51328e+02 Constr. rmsd 3.20172e-06 DD step 44203999 vol min/aver 0.319 load imb.: force 19.5% pme mesh/force 1.021 Step Time 44204000 88408.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63192e+03 2.42983e+04 1.79977e+04 1.94983e+02 3.41372e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57976e+04 -2.00337e+03 -2.59368e+05 6.69625e+02 -1.44368e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49443e+04 -8.94236e+04 1.59424e+06 2.94093e+02 -1.45705e+02 Constr. rmsd 2.83627e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44204999 vol min/aver 0.285! load imb.: force 12.2% pme mesh/force 1.051 Step Time 44205000 88410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59249e+03 2.44153e+04 1.79087e+04 2.31206e+02 3.42256e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58154e+04 -2.68059e+03 -2.58138e+05 6.42138e+02 -1.43791e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50928e+04 -8.86982e+04 1.59422e+06 2.94888e+02 -4.89241e+02 Constr. rmsd 3.12713e-06 DD step 44205999 vol min/aver 0.273 load imb.: force 14.2% pme mesh/force 1.126 Step Time 44206000 88412.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34839e+03 2.40841e+04 1.79744e+04 2.21199e+02 3.47088e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58076e+04 -1.84765e+03 -2.58814e+05 5.95679e+02 -1.44160e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49091e+04 -8.92505e+04 1.59416e+06 2.93905e+02 1.89663e+02 Constr. rmsd 2.98060e-06 DD step 44206999 vol min/aver 0.299 load imb.: force 24.0% pme mesh/force 1.006 Step Time 44207000 88414.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58278e+03 2.43543e+04 1.80267e+04 1.94847e+02 3.45920e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55697e+04 -1.47942e+03 -2.60071e+05 6.57659e+02 -1.44705e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48370e+04 -8.98680e+04 1.59441e+06 2.93519e+02 4.33951e+02 Constr. rmsd 2.96247e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44207999 vol min/aver 0.305! load imb.: force 12.4% pme mesh/force 1.098 Step Time 44208000 88416.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44499e+03 2.44660e+04 1.80363e+04 1.81360e+02 3.37912e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56494e+04 -2.51413e+03 -2.58277e+05 5.53239e+02 -1.44080e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46035e+04 -8.94769e+04 1.59436e+06 2.92269e+02 -4.23929e+02 Constr. rmsd 2.97355e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44208999 vol min/aver 0.273! load imb.: force 9.7% pme mesh/force 1.087 Step Time 44209000 88418.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42731e+03 2.43467e+04 1.79733e+04 1.70176e+02 3.48553e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59529e+04 -2.41350e+03 -2.58682e+05 6.29886e+02 -1.44110e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47120e+04 -8.93982e+04 1.59431e+06 2.92850e+02 -3.29736e+02 Constr. rmsd 2.96794e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 44209999 vol min/aver 0.248! load imb.: force 27.2% pme mesh/force 1.003 Step Time 44210000 88420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44014e+03 2.42944e+04 1.80194e+04 1.81683e+02 3.36441e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56152e+04 -2.21316e+03 -2.58643e+05 6.10607e+02 -1.44330e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54539e+04 -8.88760e+04 1.59420e+06 2.96821e+02 -1.20349e+02 Constr. rmsd 2.97076e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44210999 vol min/aver 0.252! load imb.: force 21.6% pme mesh/force 1.022 Step Time 44211000 88422.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34643e+03 2.44035e+04 1.79845e+04 2.00422e+02 3.47665e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55648e+04 -2.46094e+03 -2.58644e+05 6.35569e+02 -1.44493e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47755e+04 -8.97170e+04 1.59437e+06 2.93190e+02 -3.10902e+02 Constr. rmsd 2.89382e-06 DD step 44211999 vol min/aver 0.285 load imb.: force 13.8% pme mesh/force 1.158 Step Time 44212000 88424.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49840e+03 2.41989e+04 1.79383e+04 1.44865e+02 3.41131e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56135e+04 -2.20255e+03 -2.58872e+05 6.36587e+02 -1.44633e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51422e+04 -8.94903e+04 1.59443e+06 2.95153e+02 -4.08159e+02 Constr. rmsd 2.93619e-06 DD step 44212999 vol min/aver 0.265 load imb.: force 9.5% pme mesh/force 1.132 Step Time 44213000 88426.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43479e+03 2.43118e+04 1.82359e+04 1.90427e+02 3.50037e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56730e+04 -1.86056e+03 -2.58924e+05 6.17142e+02 -1.43821e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43869e+04 -8.94345e+04 1.59452e+06 2.91110e+02 3.69237e+02 Constr. rmsd 2.91368e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44213999 vol min/aver 0.288! load imb.: force 15.5% pme mesh/force 1.035 Step Time 44214000 88428.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58205e+03 2.40926e+04 1.79620e+04 1.77692e+02 3.34160e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60231e+04 -1.92101e+03 -2.59305e+05 6.01383e+02 -1.44446e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54200e+04 -8.90259e+04 1.59443e+06 2.96640e+02 -1.52309e+02 Constr. rmsd 2.86542e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 44214999 vol min/aver 0.291! load imb.: force 9.6% pme mesh/force 1.060 Step Time 44215000 88430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48807e+03 2.44647e+04 1.79499e+04 2.04418e+02 3.52067e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58968e+04 -2.00876e+03 -2.58478e+05 6.33058e+02 -1.43329e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53952e+04 -8.79340e+04 1.59454e+06 2.96507e+02 3.30723e+02 Constr. rmsd 3.08175e-06 DD step 44215999 vol min/aver 0.283 load imb.: force 11.0% pme mesh/force 1.049 Step Time 44216000 88432.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47375e+03 2.45829e+04 1.78742e+04 1.71568e+02 3.53056e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59933e+04 -2.88975e+03 -2.57870e+05 6.08377e+02 -1.43525e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61491e+04 -8.73760e+04 1.59451e+06 3.00542e+02 -4.78547e+02 Constr. rmsd 3.06889e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 44216999 vol min/aver 0.278! load imb.: force 10.5% pme mesh/force 1.055 Step Time 44217000 88434.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45582e+03 2.46830e+04 1.78075e+04 2.13329e+02 3.36213e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60461e+04 -1.82136e+03 -2.59696e+05 6.52371e+02 -1.44297e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52286e+04 -8.90686e+04 1.59470e+06 2.95615e+02 -5.75135e+02 Constr. rmsd 3.06511e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 44217999 vol min/aver 0.310! load imb.: force 9.7% pme mesh/force 1.063 Step Time 44218000 88436.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38808e+03 2.42462e+04 1.80250e+04 1.65759e+02 3.51847e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60141e+04 -2.33889e+03 -2.58903e+05 6.15007e+02 -1.44269e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53540e+04 -8.89155e+04 1.59464e+06 2.96286e+02 -4.97685e+01 Constr. rmsd 3.03581e-06 DD step 44218999 vol min/aver 0.310 load imb.: force 12.7% pme mesh/force 1.047 Step Time 44219000 88438.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50822e+03 2.42843e+04 1.80295e+04 2.06276e+02 3.45437e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58831e+04 -1.66345e+03 -2.59696e+05 6.59857e+02 -1.44333e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55882e+04 -8.87452e+04 1.59461e+06 2.97540e+02 1.15049e+02 Constr. rmsd 2.94368e-06 DD step 44219999 vol min/aver 0.313 load imb.: force 12.3% pme mesh/force 1.043 Step Time 44220000 88440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50934e+03 2.42194e+04 1.80903e+04 1.97177e+02 3.48279e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59194e+04 -1.56651e+03 -2.59412e+05 6.71735e+02 -1.43888e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49648e+04 -8.89234e+04 1.59470e+06 2.94203e+02 -1.15299e+02 Constr. rmsd 2.92035e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44220999 vol min/aver 0.310! load imb.: force 8.3% pme mesh/force 1.101 Step Time 44221000 88442.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61379e+03 2.45886e+04 1.79414e+04 2.22714e+02 3.38093e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61274e+04 -2.18524e+03 -2.59093e+05 6.29193e+02 -1.43775e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56666e+04 -8.81080e+04 1.59478e+06 2.97960e+02 -3.27615e+02 Constr. rmsd 2.99131e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 44221999 vol min/aver 0.330! load imb.: force 12.0% pme mesh/force 1.100 Step Time 44222000 88444.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59023e+03 2.43568e+04 1.80924e+04 1.84904e+02 3.44141e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61406e+04 -2.34329e+03 -2.58722e+05 6.06332e+02 -1.43653e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56223e+04 -8.80303e+04 1.59471e+06 2.97722e+02 2.85123e+02 Constr. rmsd 3.07104e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 44222999 vol min/aver 0.345! load imb.: force 8.3% pme mesh/force 1.095 Step Time 44223000 88446.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53220e+03 2.43556e+04 1.80474e+04 1.99980e+02 3.45207e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59494e+04 -2.41617e+03 -2.58632e+05 6.46592e+02 -1.43865e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56492e+04 -8.82160e+04 1.59489e+06 2.97866e+02 1.93592e+02 Constr. rmsd 3.06383e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 44223999 vol min/aver 0.336! load imb.: force 15.8% pme mesh/force 1.027 Step Time 44224000 88448.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30649e+03 2.44376e+04 1.79909e+04 1.78899e+02 3.38289e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58804e+04 -3.20535e+03 -2.58203e+05 6.26064e+02 -1.44605e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59634e+04 -8.86415e+04 1.59479e+06 2.99548e+02 -3.67258e+02 Constr. rmsd 2.93826e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44224999 vol min/aver 0.337! load imb.: force 9.7% pme mesh/force 1.091 Step Time 44225000 88450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66817e+03 2.44139e+04 1.82282e+04 1.65621e+02 3.45183e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58676e+04 -2.87251e+03 -2.58251e+05 6.06630e+02 -1.43722e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54501e+04 -8.82718e+04 1.59506e+06 2.96801e+02 -5.93612e+02 Constr. rmsd 3.01967e-06 DD step 44225999 vol min/aver 0.310 load imb.: force 22.9% pme mesh/force 0.970 Step Time 44226000 88452.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35312e+03 2.41642e+04 1.79175e+04 1.87572e+02 3.52494e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62471e+04 -2.43056e+03 -2.58767e+05 6.28194e+02 -1.44175e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58186e+04 -8.83564e+04 1.59527e+06 2.98773e+02 -2.02227e+02 Constr. rmsd 2.94932e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 44226999 vol min/aver 0.335! load imb.: force 12.4% pme mesh/force 1.072 Step Time 44227000 88454.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54488e+03 2.43717e+04 1.79277e+04 1.90438e+02 3.52268e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59132e+04 -2.65535e+03 -2.58241e+05 6.26966e+02 -1.43799e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57539e+04 -8.80447e+04 1.59527e+06 2.98427e+02 5.99308e+00 Constr. rmsd 3.02798e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 44227999 vol min/aver 0.313! load imb.: force 10.8% pme mesh/force 1.049 Step Time 44228000 88456.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52420e+03 2.40029e+04 1.80429e+04 2.39420e+02 3.50998e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58403e+04 -1.90601e+03 -2.59723e+05 6.03297e+02 -1.44866e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55374e+04 -8.93284e+04 1.59539e+06 2.97268e+02 2.03044e+02 Constr. rmsd 2.92891e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44228999 vol min/aver 0.327! load imb.: force 21.5% pme mesh/force 1.013 Step Time 44229000 88458.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53801e+03 2.45817e+04 1.79156e+04 2.54235e+02 3.37026e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60075e+04 -3.04715e+03 -2.58390e+05 6.65260e+02 -1.44105e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44856e+04 -8.96195e+04 1.59539e+06 2.91638e+02 -2.56849e+02 Constr. rmsd 2.91702e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 44229999 vol min/aver 0.347! load imb.: force 10.3% pme mesh/force 1.062 Step Time 44230000 88460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49756e+03 2.42601e+04 1.78397e+04 1.88031e+02 3.48525e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61134e+04 -2.62126e+03 -2.59282e+05 6.59451e+02 -1.44860e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49807e+04 -8.98793e+04 1.59541e+06 2.94288e+02 -1.25359e+02 Constr. rmsd 3.12672e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 44230999 vol min/aver 0.341! load imb.: force 11.8% pme mesh/force 1.089 Step Time 44231000 88462.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35606e+03 2.45433e+04 1.79285e+04 2.07199e+02 3.51173e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58270e+04 -2.28004e+03 -2.59242e+05 6.54118e+02 -1.44495e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55730e+04 -8.89216e+04 1.59540e+06 2.97459e+02 3.50205e+02 Constr. rmsd 2.95430e-06 DD step 44231999 vol min/aver 0.342 load imb.: force 26.3% pme mesh/force 0.945 Step Time 44232000 88464.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47439e+03 2.43497e+04 1.80191e+04 1.53636e+02 3.50552e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58646e+04 -2.22647e+03 -2.58884e+05 6.03354e+02 -1.44140e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62875e+04 -8.78529e+04 1.59542e+06 3.01283e+02 2.42884e+02 Constr. rmsd 3.13923e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44232999 vol min/aver 0.388! load imb.: force 19.6% pme mesh/force 1.021 Step Time 44233000 88466.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39684e+03 2.41798e+04 1.79126e+04 1.88395e+02 3.58715e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62105e+04 -2.18542e+03 -2.59378e+05 6.64907e+02 -1.44423e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59028e+04 -8.85205e+04 1.59542e+06 2.99224e+02 5.25294e+02 Constr. rmsd 3.11560e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 44233999 vol min/aver 0.340! load imb.: force 9.6% pme mesh/force 1.040 Step Time 44234000 88468.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37340e+03 2.42016e+04 1.77841e+04 1.68530e+02 3.45367e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61032e+04 -2.21177e+03 -2.59660e+05 6.05028e+02 -1.45182e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49893e+04 -9.01925e+04 1.59550e+06 2.94335e+02 -4.52328e+01 Constr. rmsd 2.89484e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 44234999 vol min/aver 0.341! load imb.: force 20.6% pme mesh/force 1.073 Step Time 44235000 88470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38265e+03 2.44277e+04 1.79341e+04 1.71335e+02 3.51837e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61121e+04 -2.07493e+03 -2.59614e+05 6.69499e+02 -1.44473e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46922e+04 -8.97805e+04 1.59567e+06 2.92744e+02 6.70477e+02 Constr. rmsd 2.95444e-06 DD step 44235999 vol min/aver 0.336 load imb.: force 15.4% pme mesh/force 1.036 Step Time 44236000 88472.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57887e+03 2.46883e+04 1.78344e+04 1.81876e+02 3.50626e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59654e+04 -2.50339e+03 -2.59162e+05 6.28633e+02 -1.44281e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55695e+04 -8.87119e+04 1.59578e+06 2.97440e+02 4.32666e+02 Constr. rmsd 2.94814e-06 DD step 44236999 vol min/aver 0.352 load imb.: force 10.6% pme mesh/force 1.090 Step Time 44237000 88474.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52517e+03 2.47495e+04 1.79172e+04 1.76965e+02 3.43054e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60175e+04 -2.26900e+03 -2.59418e+05 6.77734e+02 -1.44192e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55131e+04 -8.86793e+04 1.59579e+06 2.97138e+02 -4.20752e+01 Constr. rmsd 3.00671e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 44237999 vol min/aver 0.327! load imb.: force 7.7% pme mesh/force 1.094 Step Time 44238000 88476.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56765e+03 2.44312e+04 1.78337e+04 1.74884e+02 3.34375e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57257e+04 -2.00888e+03 -2.59657e+05 6.64094e+02 -1.44924e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49440e+04 -8.99804e+04 1.59569e+06 2.94092e+02 2.00784e+02 Constr. rmsd 3.01313e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44238999 vol min/aver 0.332! load imb.: force 21.9% pme mesh/force 1.009 Step Time 44239000 88478.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51455e+03 2.45040e+04 1.77387e+04 1.77274e+02 3.47137e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58866e+04 -2.41805e+03 -2.58671e+05 6.28514e+02 -1.44168e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56387e+04 -8.85294e+04 1.59573e+06 2.97811e+02 1.76237e+02 Constr. rmsd 3.04452e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 44239999 vol min/aver 0.343! load imb.: force 23.6% pme mesh/force 0.974 Step Time 44240000 88480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44615e+03 2.41679e+04 1.80953e+04 2.09321e+02 3.47872e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58280e+04 -2.51690e+03 -2.58391e+05 6.37499e+02 -1.44045e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53794e+04 -8.86656e+04 1.59570e+06 2.96422e+02 -3.06285e+02 Constr. rmsd 3.07671e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 44240999 vol min/aver 0.376! load imb.: force 13.5% pme mesh/force 1.060 Step Time 44241000 88482.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70234e+03 2.43115e+04 1.78634e+04 1.72917e+02 3.43551e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59403e+04 -2.42485e+03 -2.58429e+05 6.52654e+02 -1.43775e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56520e+04 -8.81228e+04 1.59572e+06 2.97881e+02 1.74757e+02 Constr. rmsd 3.10218e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 44241999 vol min/aver 0.367! load imb.: force 23.0% pme mesh/force 1.004 Step Time 44242000 88484.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43398e+03 2.43778e+04 1.77673e+04 1.87474e+02 3.58729e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58642e+04 -2.25183e+03 -2.58630e+05 6.53150e+02 -1.44010e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53886e+04 -8.86219e+04 1.59583e+06 2.96471e+02 2.14039e+02 Constr. rmsd 2.92193e-06 DD step 44242999 vol min/aver 0.439 load imb.: force 24.5% pme mesh/force 0.989 Step Time 44243000 88486.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52908e+03 2.45861e+04 1.78738e+04 2.02567e+02 3.49703e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57562e+04 -2.00786e+03 -2.59452e+05 6.46743e+02 -1.44369e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45343e+04 -8.98344e+04 1.59589e+06 2.91899e+02 2.42833e+02 Constr. rmsd 2.97265e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44243999 vol min/aver 0.344! load imb.: force 9.7% pme mesh/force 1.139 Step Time 44244000 88488.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42408e+03 2.42810e+04 1.78087e+04 1.91799e+02 3.31017e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57550e+04 -2.47788e+03 -2.59127e+05 6.61050e+02 -1.45173e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51195e+04 -9.00535e+04 1.59589e+06 2.95031e+02 -1.56361e+02 Constr. rmsd 3.06411e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44244999 vol min/aver 0.353! load imb.: force 23.8% pme mesh/force 1.010 Step Time 44245000 88490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47600e+03 2.42008e+04 1.77075e+04 1.61915e+02 3.46812e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59873e+04 -2.17003e+03 -2.59345e+05 6.37853e+02 -1.44875e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51555e+04 -8.97200e+04 1.59587e+06 2.95224e+02 2.59704e+01 Constr. rmsd 3.00741e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44245999 vol min/aver 0.274! load imb.: force 15.6% pme mesh/force 1.082 Step Time 44246000 88492.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42662e+03 2.41580e+04 1.77128e+04 1.73530e+02 3.38073e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59359e+04 -1.93182e+03 -2.59799e+05 6.81724e+02 -1.45262e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45521e+04 -9.07099e+04 1.59589e+06 2.91994e+02 2.35203e+02 Constr. rmsd 2.93505e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44246999 vol min/aver 0.342! load imb.: force 17.7% pme mesh/force 1.059 Step Time 44247000 88494.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58983e+03 2.43443e+04 1.78593e+04 1.74389e+02 3.50427e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60958e+04 -2.04509e+03 -2.59577e+05 5.91776e+02 -1.44462e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45744e+04 -8.98878e+04 1.59600e+06 2.92114e+02 2.33570e+01 Constr. rmsd 2.86811e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 44247999 vol min/aver 0.327! load imb.: force 22.1% pme mesh/force 1.008 Step Time 44248000 88496.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49204e+03 2.44551e+04 1.77305e+04 1.93912e+02 3.47822e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60132e+04 -2.03806e+03 -2.59061e+05 6.84504e+02 -1.44052e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46118e+04 -8.94402e+04 1.59601e+06 2.92314e+02 2.46478e+02 Constr. rmsd 2.95217e-06 DD step 44248999 vol min/aver 0.312 load imb.: force 27.0% pme mesh/force 0.983 Step Time 44249000 88498.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57146e+03 2.44914e+04 1.78864e+04 1.81492e+02 3.39511e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57579e+04 -2.52408e+03 -2.58519e+05 6.33750e+02 -1.44126e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53075e+04 -8.88184e+04 1.59604e+06 2.96038e+02 1.21675e+02 Constr. rmsd 3.06874e-06 DD step 44249999 vol min/aver 0.348 load imb.: force 10.2% pme mesh/force 1.113 Step Time 44250000 88500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42346e+03 2.44455e+04 1.79454e+04 1.68191e+02 3.36418e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55361e+04 -2.41787e+03 -2.58612e+05 6.85045e+02 -1.44462e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51075e+04 -8.93547e+04 1.59599e+06 2.94967e+02 -2.17763e+02 Constr. rmsd 3.07041e-06 DD step 44250999 vol min/aver 0.296 load imb.: force 13.1% pme mesh/force 1.050 Step Time 44251000 88502.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70027e+03 2.44158e+04 1.78757e+04 2.01274e+02 3.35236e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58536e+04 -2.49134e+03 -2.58430e+05 6.59132e+02 -1.43863e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56338e+04 -8.82294e+04 1.59604e+06 2.97784e+02 -6.40084e+02 Constr. rmsd 3.06857e-06 DD step 44251999 vol min/aver 0.273 load imb.: force 9.6% pme mesh/force 1.113 Step Time 44252000 88504.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55532e+03 2.42737e+04 1.79376e+04 1.57384e+02 3.41588e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57302e+04 -2.24565e+03 -2.58806e+05 6.50615e+02 -1.44331e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47747e+04 -8.95563e+04 1.59624e+06 2.93186e+02 -1.30296e+02 Constr. rmsd 3.03183e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 44252999 vol min/aver 0.274! load imb.: force 21.3% pme mesh/force 1.034 Step Time 44253000 88506.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61810e+03 2.40499e+04 1.78900e+04 2.26003e+02 3.51176e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60543e+04 -1.82175e+03 -2.59932e+05 6.57221e+02 -1.44746e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48140e+04 -8.99320e+04 1.59617e+06 2.93396e+02 2.98886e+02 Constr. rmsd 2.86323e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 44253999 vol min/aver 0.286! load imb.: force 12.4% pme mesh/force 1.226 Step Time 44254000 88508.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33402e+03 2.42697e+04 1.79717e+04 1.47749e+02 3.54587e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58901e+04 -2.62957e+03 -2.58735e+05 6.36367e+02 -1.44569e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58520e+04 -8.87173e+04 1.59604e+06 2.98952e+02 1.37283e+02 Constr. rmsd 3.10814e-06 DD step 44254999 vol min/aver 0.265 load imb.: force 11.6% pme mesh/force 1.163 Step Time 44255000 88510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46310e+03 2.42513e+04 1.79191e+04 1.95553e+02 3.50988e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60587e+04 -2.31381e+03 -2.58968e+05 5.86939e+02 -1.44297e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57551e+04 -8.85420e+04 1.59620e+06 2.98433e+02 4.53310e+02 Constr. rmsd 3.11181e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44255999 vol min/aver 0.267! load imb.: force 9.4% pme mesh/force 1.095 Step Time 44256000 88512.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56624e+03 2.47012e+04 1.81489e+04 1.76065e+02 3.44072e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58977e+04 -2.15219e+03 -2.59310e+05 6.28719e+02 -1.43902e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49146e+04 -8.89877e+04 1.59630e+06 2.93934e+02 5.28385e+01 Constr. rmsd 3.05270e-06 DD step 44256999 vol min/aver 0.271 load imb.: force 14.4% pme mesh/force 1.097 Step Time 44257000 88514.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62011e+03 2.40628e+04 1.79103e+04 1.99828e+02 3.42271e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58541e+04 -2.52585e+03 -2.58637e+05 6.97169e+02 -1.44396e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52070e+04 -8.91887e+04 1.59624e+06 2.95500e+02 -1.38888e+02 Constr. rmsd 3.07354e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 44257999 vol min/aver 0.283! load imb.: force 9.7% pme mesh/force 1.006 Step Time 44258000 88516.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50779e+03 2.43890e+04 1.77715e+04 1.80391e+02 3.45268e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57409e+04 -2.73379e+03 -2.58263e+05 6.03421e+02 -1.44351e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59647e+04 -8.83861e+04 1.59625e+06 2.99555e+02 -1.89558e+02 Constr. rmsd 3.36226e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 44258999 vol min/aver 0.300! load imb.: force 11.2% pme mesh/force 1.081 Step Time 44259000 88518.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48391e+03 2.45704e+04 1.78698e+04 1.48134e+02 3.38622e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57602e+04 -2.55181e+03 -2.58229e+05 6.59914e+02 -1.43902e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51097e+04 -8.87925e+04 1.59635e+06 2.94979e+02 -1.21797e+01 Constr. rmsd 3.05370e-06 DD step 44259999 vol min/aver 0.293 load imb.: force 11.1% pme mesh/force 1.100 Step Time 44260000 88520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72744e+03 2.43696e+04 1.79098e+04 1.54882e+02 3.46525e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58707e+04 -2.83534e+03 -2.58416e+05 6.34255e+02 -1.44119e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54211e+04 -8.86982e+04 1.59649e+06 2.96646e+02 7.04798e+01 Constr. rmsd 2.98480e-06 DD step 44260999 vol min/aver 0.270 load imb.: force 11.7% pme mesh/force 1.028 Step Time 44261000 88522.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63049e+03 2.39584e+04 1.79138e+04 1.73509e+02 3.50124e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59459e+04 -2.10195e+03 -2.59159e+05 6.28572e+02 -1.44509e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56729e+04 -8.88358e+04 1.59652e+06 2.97993e+02 -1.06869e+02 Constr. rmsd 2.98179e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 44261999 vol min/aver 0.279! load imb.: force 14.5% pme mesh/force 0.921 Step Time 44262000 88524.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65936e+03 2.42982e+04 1.78516e+04 1.46544e+02 3.34002e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59331e+04 -2.29553e+03 -2.58982e+05 5.96681e+02 -1.44452e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51443e+04 -8.93079e+04 1.59656e+06 2.95164e+02 -3.23806e+02 Constr. rmsd 2.98962e-06 DD step 44262999 vol min/aver 0.305 load imb.: force 9.8% pme mesh/force 1.069 Step Time 44263000 88526.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61986e+03 2.39115e+04 1.77817e+04 2.15654e+02 3.54797e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57734e+04 -2.14733e+03 -2.59303e+05 6.07836e+02 -1.44992e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51881e+04 -8.98041e+04 1.59659e+06 2.95398e+02 2.73787e+02 Constr. rmsd 2.92609e-06 DD step 44263999 vol min/aver 0.334 load imb.: force 9.6% pme mesh/force 1.082 Step Time 44264000 88528.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55426e+03 2.42447e+04 1.80018e+04 2.02384e+02 3.40886e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58028e+04 -2.07360e+03 -2.59374e+05 6.19647e+02 -1.44613e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54898e+04 -8.91237e+04 1.59650e+06 2.97013e+02 -2.86411e+02 Constr. rmsd 3.01148e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44264999 vol min/aver 0.332! load imb.: force 13.4% pme mesh/force 1.110 Step Time 44265000 88530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64524e+03 2.42876e+04 1.79875e+04 1.58561e+02 3.40846e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57218e+04 -2.78852e+03 -2.58419e+05 6.46214e+02 -1.44352e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48477e+04 -8.95042e+04 1.59652e+06 2.93576e+02 -7.57055e+02 Constr. rmsd 3.07710e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44265999 vol min/aver 0.349! load imb.: force 9.4% pme mesh/force 1.127 Step Time 44266000 88532.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53480e+03 2.43243e+04 1.78258e+04 1.85408e+02 3.37546e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57154e+04 -2.11638e+03 -2.59130e+05 6.05675e+02 -1.44680e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56744e+04 -8.90053e+04 1.59640e+06 2.98002e+02 -4.62118e+02 Constr. rmsd 2.92614e-06 DD step 44266999 vol min/aver 0.342 load imb.: force 12.7% pme mesh/force 1.081 Step Time 44267000 88534.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53627e+03 2.41324e+04 1.79392e+04 1.75384e+02 3.59854e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56482e+04 -1.98217e+03 -2.59137e+05 6.01008e+02 -1.44488e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58443e+04 -8.86435e+04 1.59646e+06 2.98911e+02 3.78589e+01 Constr. rmsd 3.07228e-06 DD step 44267999 vol min/aver 0.224 load imb.: force 17.3% pme mesh/force 1.060 Step Time 44268000 88536.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64096e+03 2.44162e+04 1.79932e+04 2.09980e+02 3.42909e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57442e+04 -1.50655e+03 -2.59183e+05 6.41430e+02 -1.43615e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.65037e+04 -8.71112e+04 1.59657e+06 3.02440e+02 3.32775e+02 Constr. rmsd 3.02036e-06 DD step 44268999 vol min/aver 0.214 load imb.: force 15.5% pme mesh/force 1.080 Step Time 44269000 88538.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.75006e+03 2.43180e+04 1.76762e+04 1.72646e+02 3.33645e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57448e+04 -2.23773e+03 -2.58862e+05 6.19689e+02 -1.44482e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57211e+04 -8.87606e+04 1.59665e+06 2.98251e+02 -6.89896e+02 Constr. rmsd 3.13896e-06 DD step 44269999 vol min/aver 0.218 load imb.: force 15.4% pme mesh/force 1.081 Step Time 44270000 88540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56250e+03 2.40630e+04 1.78231e+04 2.04260e+02 3.45568e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58342e+04 -2.44266e+03 -2.58644e+05 6.01848e+02 -1.44542e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51173e+04 -8.94242e+04 1.59658e+06 2.95020e+02 -1.78950e+02 Constr. rmsd 3.01408e-06 DD step 44270999 vol min/aver 0.236 load imb.: force 17.2% pme mesh/force 1.084 Step Time 44271000 88542.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38153e+03 2.42260e+04 1.78939e+04 2.01495e+02 3.49623e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59606e+04 -2.27978e+03 -2.58267e+05 6.50215e+02 -1.43737e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60640e+04 -8.76727e+04 1.59679e+06 3.00087e+02 7.80768e+01 Constr. rmsd 3.20319e-06 DD step 44271999 vol min/aver 0.220 load imb.: force 13.8% pme mesh/force 1.084 Step Time 44272000 88544.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57601e+03 2.47158e+04 1.78853e+04 1.54600e+02 3.44658e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59078e+04 -2.25774e+03 -2.58940e+05 6.20963e+02 -1.43891e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60214e+04 -8.78697e+04 1.59678e+06 2.99859e+02 -1.48161e+02 Constr. rmsd 3.01374e-06 DD step 44272999 vol min/aver 0.220 load imb.: force 16.1% pme mesh/force 1.083 Step Time 44273000 88546.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60005e+03 2.42907e+04 1.78535e+04 1.78587e+02 3.34755e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57437e+04 -2.33236e+03 -2.58436e+05 6.40001e+02 -1.44114e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50752e+04 -8.90387e+04 1.59688e+06 2.94794e+02 -5.97162e+02 Constr. rmsd 2.94025e-06 DD step 44273999 vol min/aver 0.223 load imb.: force 14.6% pme mesh/force 1.060 Step Time 44274000 88548.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47373e+03 2.43740e+04 1.78619e+04 1.91713e+02 3.39254e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59291e+04 -2.73449e+03 -2.58206e+05 6.09664e+02 -1.44108e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57477e+04 -8.83603e+04 1.59698e+06 2.98394e+02 -1.02054e+02 Constr. rmsd 3.01781e-06 DD step 44274999 vol min/aver 0.227 load imb.: force 13.8% pme mesh/force 1.084 Step Time 44275000 88550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45808e+03 2.40289e+04 1.77845e+04 1.95403e+02 3.46011e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59611e+04 -2.09146e+03 -2.59748e+05 6.22421e+02 -1.45329e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53553e+04 -8.99737e+04 1.59710e+06 2.96294e+02 3.04799e+02 Constr. rmsd 2.97247e-06 DD step 44275999 vol min/aver 0.228 load imb.: force 19.3% pme mesh/force 1.072 Step Time 44276000 88552.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44957e+03 2.47185e+04 1.79571e+04 1.51487e+02 3.44672e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59285e+04 -1.98448e+03 -2.59099e+05 6.18467e+02 -1.43814e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59035e+04 -8.79100e+04 1.59715e+06 2.99228e+02 3.18133e+02 Constr. rmsd 2.96136e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44276999 vol min/aver 0.257! load imb.: force 19.3% pme mesh/force 1.012 Step Time 44277000 88554.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36727e+03 2.45794e+04 1.80100e+04 1.55142e+02 3.58897e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56686e+04 -2.43377e+03 -2.58201e+05 6.13677e+02 -1.43652e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54059e+04 -8.82460e+04 1.59715e+06 2.96564e+02 4.58074e+02 Constr. rmsd 2.98888e-06 DD step 44277999 vol min/aver 0.275 load imb.: force 20.7% pme mesh/force 1.015 Step Time 44278000 88556.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51526e+03 2.42192e+04 1.79033e+04 1.70235e+02 3.39642e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58132e+04 -2.04216e+03 -2.58959e+05 5.89161e+02 -1.44394e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53438e+04 -8.90503e+04 1.59716e+06 2.96232e+02 1.18968e+02 Constr. rmsd 3.05246e-06 DD step 44278999 vol min/aver 0.345 load imb.: force 14.7% pme mesh/force 1.166 Step Time 44279000 88558.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41467e+03 2.41215e+04 1.80041e+04 1.94979e+02 3.39305e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56782e+04 -2.53480e+03 -2.59165e+05 5.88624e+02 -1.45304e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46672e+04 -9.06371e+04 1.59736e+06 2.92610e+02 -8.51466e+01 Constr. rmsd 2.97352e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 44279999 vol min/aver 0.289! load imb.: force 18.7% pme mesh/force 1.028 Step Time 44280000 88560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33121e+03 2.45902e+04 1.80599e+04 2.11004e+02 3.46729e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59726e+04 -2.34606e+03 -2.59617e+05 6.06092e+02 -1.44725e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47353e+04 -8.99897e+04 1.59746e+06 2.92975e+02 2.21443e+02 Constr. rmsd 2.96973e-06 DD step 44280999 vol min/aver 0.286 load imb.: force 13.1% pme mesh/force 1.159 Step Time 44281000 88562.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48300e+03 2.39802e+04 1.78740e+04 1.77615e+02 3.50875e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59458e+04 -1.83626e+03 -2.59745e+05 6.35402e+02 -1.44977e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54027e+04 -8.95739e+04 1.59736e+06 2.96547e+02 1.93917e+02 Constr. rmsd 2.99155e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44281999 vol min/aver 0.276! load imb.: force 15.5% pme mesh/force 1.080 Step Time 44282000 88564.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50588e+03 2.44365e+04 1.81185e+04 1.95358e+02 3.49938e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59520e+04 -1.98686e+03 -2.59351e+05 5.92564e+02 -1.44038e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51793e+04 -8.88586e+04 1.59744e+06 2.95352e+02 3.66508e+02 Constr. rmsd 2.88675e-06 DD step 44282999 vol min/aver 0.271 load imb.: force 23.3% pme mesh/force 1.007 Step Time 44283000 88566.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48625e+03 2.44513e+04 1.80280e+04 1.87684e+02 3.50988e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60002e+04 -1.83334e+03 -2.59518e+05 6.22815e+02 -1.44066e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50223e+04 -8.90432e+04 1.59754e+06 2.94511e+02 2.54357e+02 Constr. rmsd 3.03755e-06 DD step 44283999 vol min/aver 0.326 load imb.: force 14.8% pme mesh/force 1.050 Step Time 44284000 88568.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39880e+03 2.44444e+04 1.78664e+04 1.87619e+02 3.42927e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55441e+04 -2.03221e+03 -2.59472e+05 6.37895e+02 -1.44995e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51671e+04 -8.98282e+04 1.59752e+06 2.95286e+02 -3.27307e+02 Constr. rmsd 2.90656e-06 DD step 44284999 vol min/aver 0.321 load imb.: force 9.6% pme mesh/force 1.122 Step Time 44285000 88570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34376e+03 2.44391e+04 1.80912e+04 1.52402e+02 3.49336e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59033e+04 -2.30683e+03 -2.59417e+05 6.35532e+02 -1.44665e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46688e+04 -8.99966e+04 1.59762e+06 2.92619e+02 8.47870e+01 Constr. rmsd 3.05154e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 44285999 vol min/aver 0.295! load imb.: force 25.6% pme mesh/force 0.993 Step Time 44286000 88572.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54407e+03 2.41594e+04 1.79336e+04 1.93753e+02 3.45451e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58505e+04 -2.41388e+03 -2.59224e+05 6.20872e+02 -1.44882e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51646e+04 -8.97169e+04 1.59765e+06 2.95273e+02 -4.14960e+00 Constr. rmsd 3.05445e-06 DD step 44286999 vol min/aver 0.335 load imb.: force 13.6% pme mesh/force 1.111 Step Time 44287000 88574.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40286e+03 2.45925e+04 1.79600e+04 1.88352e+02 3.50655e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61155e+04 -2.69051e+03 -2.59584e+05 6.24652e+02 -1.44884e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48041e+04 -9.00803e+04 1.59774e+06 2.93343e+02 -5.54806e+02 Constr. rmsd 3.00687e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44287999 vol min/aver 0.309! load imb.: force 24.8% pme mesh/force 0.988 Step Time 44288000 88576.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54096e+03 2.44306e+04 1.77851e+04 1.74320e+02 3.44443e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58019e+04 -1.82277e+03 -2.59410e+05 6.21810e+02 -1.44433e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52197e+04 -8.92137e+04 1.59768e+06 2.95568e+02 1.26184e+01 Constr. rmsd 2.96581e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44288999 vol min/aver 0.298! load imb.: force 23.8% pme mesh/force 0.991 Step Time 44289000 88578.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43267e+03 2.49915e+04 1.80248e+04 1.81368e+02 3.52704e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60138e+04 -2.76068e+03 -2.58499e+05 6.15327e+02 -1.43473e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53250e+04 -8.81481e+04 1.59768e+06 2.96131e+02 3.07241e-01 Constr. rmsd 3.04168e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44289999 vol min/aver 0.314! load imb.: force 12.8% pme mesh/force 1.051 Step Time 44290000 88580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55731e+03 2.44142e+04 1.78223e+04 1.75162e+02 3.39404e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59282e+04 -2.82315e+03 -2.58075e+05 6.26899e+02 -1.43980e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48705e+04 -8.91096e+04 1.59750e+06 2.93699e+02 -5.69519e+02 Constr. rmsd 2.90197e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 44290999 vol min/aver 0.296! load imb.: force 29.5% pme mesh/force 0.990 Step Time 44291000 88582.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49060e+03 2.41410e+04 1.78976e+04 1.56552e+02 3.41683e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62131e+04 -2.51534e+03 -2.59064e+05 5.81239e+02 -1.44682e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49284e+04 -8.97538e+04 1.59749e+06 2.94008e+02 -1.30108e+02 Constr. rmsd 3.01027e-06 DD step 44291999 vol min/aver 0.349 load imb.: force 15.2% pme mesh/force 1.085 Step Time 44292000 88584.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30845e+03 2.42982e+04 1.78477e+04 1.47273e+02 3.51318e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57361e+04 -1.30455e+03 -2.59667e+05 6.61541e+02 -1.44459e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57155e+04 -8.87436e+04 1.59754e+06 2.98222e+02 -9.32922e-01 Constr. rmsd 3.00081e-06 DD step 44292999 vol min/aver 0.290 load imb.: force 20.4% pme mesh/force 1.008 Step Time 44293000 88586.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43373e+03 2.47193e+04 1.76923e+04 1.64706e+02 3.48934e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60719e+04 -2.40158e+03 -2.58475e+05 6.15754e+02 -1.43690e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56363e+04 -8.80534e+04 1.59764e+06 2.97797e+02 6.72244e+01 Constr. rmsd 2.93820e-06 DD step 44293999 vol min/aver 0.302 load imb.: force 24.9% pme mesh/force 0.999 Step Time 44294000 88588.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49970e+03 2.43494e+04 1.78812e+04 1.81004e+02 3.34988e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58448e+04 -2.38316e+03 -2.58707e+05 6.21629e+02 -1.44362e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49413e+04 -8.94208e+04 1.59744e+06 2.94078e+02 -3.42685e+02 Constr. rmsd 2.98997e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 44294999 vol min/aver 0.326! load imb.: force 15.9% pme mesh/force 1.066 Step Time 44295000 88590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44312e+03 2.43143e+04 1.80438e+04 1.51840e+02 3.48631e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57836e+04 -1.94966e+03 -2.59135e+05 6.18857e+02 -1.44243e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51316e+04 -8.91109e+04 1.59762e+06 2.95096e+02 -1.26811e+02 Constr. rmsd 3.08252e-06 DD step 44295999 vol min/aver 0.371 load imb.: force 10.3% pme mesh/force 1.101 Step Time 44296000 88592.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29671e+03 2.41701e+04 1.80776e+04 1.45916e+02 3.55044e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59171e+04 -2.39147e+03 -2.58989e+05 6.12722e+02 -1.44610e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43417e+04 -9.02684e+04 1.59779e+06 2.90868e+02 2.07278e+02 Constr. rmsd 2.86188e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44296999 vol min/aver 0.275! load imb.: force 13.9% pme mesh/force 1.132 Step Time 44297000 88594.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29523e+03 2.43843e+04 1.80296e+04 1.87716e+02 3.42367e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54946e+04 -2.80152e+03 -2.58334e+05 6.30206e+02 -1.44690e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50069e+04 -8.96830e+04 1.59778e+06 2.94428e+02 -3.32651e+01 Constr. rmsd 2.92972e-06 DD step 44297999 vol min/aver 0.289 load imb.: force 29.1% pme mesh/force 0.983 Step Time 44298000 88596.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41071e+03 2.42485e+04 1.78722e+04 1.88856e+02 3.34240e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55384e+04 -1.93299e+03 -2.58946e+05 6.40338e+02 -1.44638e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48020e+04 -8.98361e+04 1.59772e+06 2.93332e+02 -1.98668e+02 Constr. rmsd 2.94495e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44298999 vol min/aver 0.296! load imb.: force 23.2% pme mesh/force 1.009 Step Time 44299000 88598.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56652e+03 2.43188e+04 1.78871e+04 2.02218e+02 3.45015e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56720e+04 -2.82946e+03 -2.58063e+05 6.41014e+02 -1.44154e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51348e+04 -8.90193e+04 1.59776e+06 2.95113e+02 -4.31669e+02 Constr. rmsd 2.99901e-06 DD step 44299999 vol min/aver 0.340 load imb.: force 21.9% pme mesh/force 1.020 Step Time 44300000 88600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44941e+03 2.44784e+04 1.79423e+04 2.26610e+02 3.42320e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56295e+04 -2.48786e+03 -2.58656e+05 6.20021e+02 -1.44374e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51395e+04 -8.92345e+04 1.59794e+06 2.95138e+02 2.70220e+02 Constr. rmsd 2.93263e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44300999 vol min/aver 0.326! load imb.: force 11.9% pme mesh/force 1.077 Step Time 44301000 88602.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54046e+03 2.40364e+04 1.79218e+04 2.17176e+02 3.37152e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57258e+04 -1.60802e+03 -2.59726e+05 6.28333e+02 -1.44893e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51296e+04 -8.97634e+04 1.59804e+06 2.95085e+02 -1.28033e+02 Constr. rmsd 3.01936e-06 DD step 44301999 vol min/aver 0.277 load imb.: force 12.8% pme mesh/force 1.077 Step Time 44302000 88604.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40990e+03 2.46280e+04 1.79966e+04 1.67051e+02 3.51602e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59060e+04 -2.35099e+03 -2.59038e+05 6.10901e+02 -1.44155e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50349e+04 -8.91198e+04 1.59821e+06 2.94578e+02 2.21042e+02 Constr. rmsd 2.98319e-06 DD step 44302999 vol min/aver 0.270 load imb.: force 22.8% pme mesh/force 1.015 Step Time 44303000 88606.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47066e+03 2.50196e+04 1.78388e+04 1.72485e+02 3.35372e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57712e+04 -2.74848e+03 -2.57993e+05 5.81664e+02 -1.43533e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56609e+04 -8.78724e+04 1.59828e+06 2.97929e+02 4.18191e+01 Constr. rmsd 2.96742e-06 DD step 44303999 vol min/aver 0.333 load imb.: force 17.1% pme mesh/force 1.036 Step Time 44304000 88608.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29500e+03 2.42623e+04 1.78449e+04 2.13730e+02 3.40972e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57591e+04 -2.08097e+03 -2.58130e+05 6.40862e+02 -1.43785e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54065e+04 -8.83785e+04 1.59821e+06 2.96567e+02 3.26305e+01 Constr. rmsd 3.12645e-06 DD step 44304999 vol min/aver 0.346 load imb.: force 17.3% pme mesh/force 1.076 Step Time 44305000 88610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43669e+03 2.41887e+04 1.77455e+04 2.03748e+02 3.48992e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60736e+04 -1.85358e+03 -2.60109e+05 5.90117e+02 -1.45234e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57468e+04 -8.94876e+04 1.59820e+06 2.98389e+02 2.01704e+02 Constr. rmsd 2.97606e-06 DD step 44305999 vol min/aver 0.351 load imb.: force 15.3% pme mesh/force 1.059 Step Time 44306000 88612.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24322e+03 2.40678e+04 1.77574e+04 1.80579e+02 3.50869e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56253e+04 -2.35293e+03 -2.59006e+05 6.59190e+02 -1.45317e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52513e+04 -9.00655e+04 1.59809e+06 2.95737e+02 7.07104e+01 Constr. rmsd 3.14643e-06 DD step 44306999 vol min/aver 0.328 load imb.: force 19.8% pme mesh/force 1.017 Step Time 44307000 88614.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.12974e+03 2.41841e+04 1.78981e+04 2.06203e+02 3.49778e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56756e+04 -1.95846e+03 -2.59151e+05 6.16681e+02 -1.44901e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57638e+04 -8.91371e+04 1.59820e+06 2.98480e+02 6.85258e+02 Constr. rmsd 3.05127e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44307999 vol min/aver 0.324! load imb.: force 13.4% pme mesh/force 1.087 Step Time 44308000 88616.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34031e+03 2.39978e+04 1.76186e+04 1.80076e+02 3.47129e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56175e+04 -2.21662e+03 -2.59216e+05 5.84270e+02 -1.45623e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50228e+04 -9.06001e+04 1.59830e+06 2.94514e+02 1.72943e+02 Constr. rmsd 3.04558e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44308999 vol min/aver 0.315! load imb.: force 11.5% pme mesh/force 1.101 Step Time 44309000 88618.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45382e+03 2.41384e+04 1.79456e+04 1.75075e+02 3.47782e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56865e+04 -2.90377e+03 -2.58333e+05 6.39079e+02 -1.44721e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57158e+04 -8.90049e+04 1.59858e+06 2.98223e+02 -7.07084e+01 Constr. rmsd 3.06269e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 44309999 vol min/aver 0.311! load imb.: force 18.2% pme mesh/force 1.044 Step Time 44310000 88620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54004e+03 2.45531e+04 1.77958e+04 2.02184e+02 3.46744e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55249e+04 -2.41719e+03 -2.58328e+05 6.08104e+02 -1.44054e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53190e+04 -8.87345e+04 1.59848e+06 2.96099e+02 -5.70442e+01 Constr. rmsd 2.86180e-06 DD step 44310999 vol min/aver 0.296 load imb.: force 15.3% pme mesh/force 1.074 Step Time 44311000 88622.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40165e+03 2.43293e+04 1.78540e+04 1.96328e+02 3.42648e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56809e+04 -2.96850e+03 -2.58110e+05 6.10277e+02 -1.44580e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56425e+04 -8.89373e+04 1.59862e+06 2.97831e+02 1.59929e+02 Constr. rmsd 2.95968e-06 DD step 44311999 vol min/aver 0.299 load imb.: force 11.1% pme mesh/force 1.072 Step Time 44312000 88624.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47760e+03 2.47908e+04 1.79950e+04 1.93045e+02 3.38650e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55100e+04 -2.13065e+03 -2.58563e+05 5.92016e+02 -1.43749e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58017e+04 -8.79471e+04 1.59883e+06 2.98683e+02 5.56395e+02 Constr. rmsd 3.02217e-06 DD step 44312999 vol min/aver 0.297 load imb.: force 9.8% pme mesh/force 1.063 Step Time 44313000 88626.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46374e+03 2.44283e+04 1.78665e+04 2.03903e+02 3.39540e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56068e+04 -2.51317e+03 -2.58795e+05 5.91334e+02 -1.44752e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43644e+04 -9.03879e+04 1.59877e+06 2.90990e+02 -2.57284e+02 Constr. rmsd 2.93145e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44313999 vol min/aver 0.291! load imb.: force 11.8% pme mesh/force 1.054 Step Time 44314000 88628.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57531e+03 2.41871e+04 1.80632e+04 2.10507e+02 3.55822e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56734e+04 -2.91817e+03 -2.58245e+05 6.24252e+02 -1.44271e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54205e+04 -8.88504e+04 1.59876e+06 2.96643e+02 4.08302e+01 Constr. rmsd 2.96987e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 44314999 vol min/aver 0.291! load imb.: force 26.4% pme mesh/force 1.015 Step Time 44315000 88630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51447e+03 2.43952e+04 1.80365e+04 1.92152e+02 3.42429e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57281e+04 -3.00331e+03 -2.58403e+05 6.34710e+02 -1.44481e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56418e+04 -8.88395e+04 1.59876e+06 2.97827e+02 -3.58586e+02 Constr. rmsd 3.12119e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44315999 vol min/aver 0.292! load imb.: force 12.9% pme mesh/force 1.052 Step Time 44316000 88632.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38880e+03 2.39824e+04 1.78887e+04 2.16107e+02 3.43724e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57562e+04 -2.79724e+03 -2.59400e+05 5.88201e+02 -1.45939e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49970e+04 -9.09424e+04 1.59895e+06 2.94375e+02 -2.54535e+02 Constr. rmsd 2.98748e-06 DD step 44316999 vol min/aver 0.311 load imb.: force 19.1% pme mesh/force 1.056 Step Time 44317000 88634.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56059e+03 2.44709e+04 1.80898e+04 1.67963e+02 3.37183e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57599e+04 -2.39556e+03 -2.59119e+05 6.48373e+02 -1.44445e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46996e+04 -8.97452e+04 1.59884e+06 2.92784e+02 -2.35649e+02 Constr. rmsd 2.97732e-06 DD step 44317999 vol min/aver 0.312 load imb.: force 11.5% pme mesh/force 1.038 Step Time 44318000 88636.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48822e+03 2.42115e+04 1.79102e+04 1.81891e+02 3.53253e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58222e+04 -2.76850e+03 -2.58588e+05 5.89073e+02 -1.44621e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54825e+04 -8.91388e+04 1.59881e+06 2.96974e+02 1.16725e+01 Constr. rmsd 3.04873e-06 DD step 44318999 vol min/aver 0.364 load imb.: force 21.2% pme mesh/force 1.015 Step Time 44319000 88638.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43829e+03 2.44846e+04 1.80999e+04 2.12391e+02 3.42873e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56002e+04 -3.32840e+03 -2.58406e+05 6.70565e+02 -1.44800e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51785e+04 -8.96216e+04 1.59902e+06 2.95347e+02 -3.32775e+02 Constr. rmsd 3.03305e-06 DD step 44319999 vol min/aver 0.335 load imb.: force 17.9% pme mesh/force 1.036 Step Time 44320000 88640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23271e+03 2.40471e+04 1.79531e+04 1.85373e+02 3.48637e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54434e+04 -2.08207e+03 -2.59137e+05 6.11219e+02 -1.45259e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50339e+04 -9.02255e+04 1.59894e+06 2.94573e+02 -1.91058e+02 Constr. rmsd 2.94949e-06 DD step 44320999 vol min/aver 0.326 load imb.: force 11.5% pme mesh/force 1.074 Step Time 44321000 88642.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44631e+03 2.39549e+04 1.80117e+04 1.77933e+02 3.42258e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56613e+04 -2.74128e+03 -2.58310e+05 6.38514e+02 -1.44738e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43995e+04 -9.03388e+04 1.59883e+06 2.91177e+02 -4.57244e+02 Constr. rmsd 3.04362e-06 DD step 44321999 vol min/aver 0.339 load imb.: force 19.7% pme mesh/force 1.036 Step Time 44322000 88644.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22622e+03 2.42142e+04 1.80821e+04 1.73448e+02 3.39449e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56990e+04 -2.43391e+03 -2.59325e+05 6.01002e+02 -1.45369e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50239e+04 -9.03450e+04 1.59896e+06 2.94520e+02 -1.50829e+01 Constr. rmsd 3.07089e-06 DD step 44322999 vol min/aver 0.313 load imb.: force 22.0% pme mesh/force 1.061 Step Time 44323000 88646.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36748e+03 2.42713e+04 1.80240e+04 1.81437e+02 3.45867e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57321e+04 -2.56716e+03 -2.59348e+05 6.49524e+02 -1.45230e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45146e+04 -9.07157e+04 1.59898e+06 2.91793e+02 2.36220e+01 Constr. rmsd 2.84247e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44323999 vol min/aver 0.329! load imb.: force 19.1% pme mesh/force 1.015 Step Time 44324000 88648.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38979e+03 2.41194e+04 1.78393e+04 1.74818e+02 3.47781e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58051e+04 -3.02117e+03 -2.58151e+05 5.91592e+02 -1.44774e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54640e+04 -8.93101e+04 1.59899e+06 2.96875e+02 3.04645e+02 Constr. rmsd 2.96092e-06 DD step 44324999 vol min/aver 0.304 load imb.: force 21.6% pme mesh/force 1.002 Step Time 44325000 88650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54281e+03 2.41870e+04 1.76792e+04 1.89542e+02 3.44420e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57462e+04 -2.72505e+03 -2.59166e+05 5.77464e+02 -1.45525e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50562e+04 -9.04689e+04 1.59898e+06 2.94692e+02 -3.82391e+02 Constr. rmsd 3.01887e-06 DD step 44325999 vol min/aver 0.287 load imb.: force 22.0% pme mesh/force 0.993 Step Time 44326000 88652.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55073e+03 2.39517e+04 1.77832e+04 1.74341e+02 3.46753e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60209e+04 -2.06063e+03 -2.59747e+05 6.09869e+02 -1.45250e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52239e+04 -9.00257e+04 1.59903e+06 2.95590e+02 -4.95125e+01 Constr. rmsd 3.01022e-06 DD step 44326999 vol min/aver 0.290 load imb.: force 12.2% pme mesh/force 1.092 Step Time 44327000 88654.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55694e+03 2.43428e+04 1.77830e+04 1.85694e+02 3.32974e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58135e+04 -2.61831e+03 -2.59099e+05 6.29144e+02 -1.45076e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61843e+04 -8.88921e+04 1.59903e+06 3.00731e+02 -5.38505e+02 Constr. rmsd 3.10350e-06 DD step 44327999 vol min/aver 0.314 load imb.: force 21.4% pme mesh/force 1.033 Step Time 44328000 88656.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59086e+03 2.42544e+04 1.76920e+04 2.14101e+02 3.44448e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58808e+04 -2.46971e+03 -2.58611e+05 5.58258e+02 -1.44446e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53561e+04 -8.90898e+04 1.59909e+06 2.96297e+02 4.52172e+01 Constr. rmsd 2.94941e-06 DD step 44328999 vol min/aver 0.297 load imb.: force 17.2% pme mesh/force 1.051 Step Time 44329000 88658.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57680e+03 2.44224e+04 1.79772e+04 2.14470e+02 3.40960e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58280e+04 -2.09678e+03 -2.59717e+05 5.71273e+02 -1.44814e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49082e+04 -8.99057e+04 1.59921e+06 2.93900e+02 -6.29742e+01 Constr. rmsd 2.90268e-06 DD step 44329999 vol min/aver 0.313 load imb.: force 23.0% pme mesh/force 0.995 Step Time 44330000 88660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46301e+03 2.44917e+04 1.79568e+04 2.22476e+02 3.37186e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60093e+04 -1.93468e+03 -2.60249e+05 5.77874e+02 -1.45090e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.40281e+04 -9.10624e+04 1.59920e+06 2.89189e+02 -2.00698e+02 Constr. rmsd 2.85352e-06 DD step 44330999 vol min/aver 0.300 load imb.: force 16.0% pme mesh/force 1.059 Step Time 44331000 88662.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50175e+03 2.37744e+04 1.78646e+04 2.09545e+02 3.36139e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61751e+04 -2.12919e+03 -2.59691e+05 5.78355e+02 -1.45355e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46493e+04 -9.07059e+04 1.59914e+06 2.92515e+02 -2.11196e+02 Constr. rmsd 2.88885e-06 DD step 44331999 vol min/aver 0.321 load imb.: force 14.7% pme mesh/force 1.087 Step Time 44332000 88664.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35774e+03 2.44124e+04 1.79078e+04 1.95772e+02 3.40526e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57740e+04 -2.58383e+03 -2.58452e+05 6.43652e+02 -1.44339e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55714e+04 -8.87678e+04 1.59935e+06 2.97450e+02 -1.93972e+02 Constr. rmsd 2.97331e-06 DD step 44332999 vol min/aver 0.317 load imb.: force 19.4% pme mesh/force 1.057 Step Time 44333000 88666.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37285e+03 2.44275e+04 1.78883e+04 1.67787e+02 3.43147e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59452e+04 -2.81832e+03 -2.58738e+05 6.38731e+02 -1.44685e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50148e+04 -8.96697e+04 1.59934e+06 2.94471e+02 2.05688e+02 Constr. rmsd 3.06046e-06 DD step 44333999 vol min/aver 0.368 load imb.: force 19.6% pme mesh/force 1.078 Step Time 44334000 88668.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51055e+03 2.41553e+04 1.78772e+04 2.24866e+02 3.37612e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59055e+04 -2.28036e+03 -2.59382e+05 6.53395e+02 -1.44959e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53553e+04 -8.96041e+04 1.59938e+06 2.96293e+02 1.44581e+01 Constr. rmsd 2.99191e-06 DD step 44334999 vol min/aver 0.348 load imb.: force 11.8% pme mesh/force 1.072 Step Time 44335000 88670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46981e+03 2.44068e+04 1.80163e+04 1.94675e+02 3.53875e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59805e+04 -2.31998e+03 -2.58570e+05 5.87666e+02 -1.43695e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49025e+04 -8.87924e+04 1.59934e+06 2.93870e+02 2.24365e+02 Constr. rmsd 3.01372e-06 DD step 44335999 vol min/aver 0.371 load imb.: force 18.3% pme mesh/force 1.107 Step Time 44336000 88672.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31404e+03 2.43304e+04 1.77066e+04 1.59693e+02 3.39652e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59820e+04 -2.59395e+03 -2.58856e+05 6.10123e+02 -1.44951e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53207e+04 -8.96299e+04 1.59946e+06 2.96108e+02 -4.61850e+02 Constr. rmsd 2.99676e-06 DD step 44336999 vol min/aver 0.320 load imb.: force 24.2% pme mesh/force 0.983 Step Time 44337000 88674.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49803e+03 2.46361e+04 1.77959e+04 1.87103e+02 3.40822e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58656e+04 -2.16012e+03 -2.59159e+05 5.91346e+02 -1.44337e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50966e+04 -8.92401e+04 1.59947e+06 2.94909e+02 5.08171e+02 Constr. rmsd 2.92805e-06 DD step 44337999 vol min/aver 0.337 load imb.: force 10.7% pme mesh/force 1.036 Step Time 44338000 88676.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34795e+03 2.43608e+04 1.77254e+04 1.47359e+02 3.41121e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61422e+04 -2.39149e+03 -2.59834e+05 6.00185e+02 -1.45491e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57256e+04 -8.97650e+04 1.59969e+06 2.98276e+02 -3.13984e+02 Constr. rmsd 3.08392e-06 DD step 44338999 vol min/aver 0.355 load imb.: force 22.4% pme mesh/force 1.026 Step Time 44339000 88678.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45947e+03 2.41809e+04 1.77266e+04 1.55517e+02 3.44855e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59578e+04 -2.23455e+03 -2.59190e+05 5.95826e+02 -1.44900e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55764e+04 -8.93232e+04 1.59972e+06 2.97477e+02 1.91101e+02 Constr. rmsd 3.13349e-06 DD step 44339999 vol min/aver 0.371 load imb.: force 18.9% pme mesh/force 1.014 Step Time 44340000 88680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54355e+03 2.44519e+04 1.78927e+04 1.69463e+02 3.46302e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60381e+04 -2.08489e+03 -2.59315e+05 6.30188e+02 -1.44211e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58823e+04 -8.83287e+04 1.59974e+06 2.99114e+02 7.05977e+02 Constr. rmsd 3.00204e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44340999 vol min/aver 0.371! load imb.: force 14.2% pme mesh/force 1.068 Step Time 44341000 88682.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52813e+03 2.40924e+04 1.78896e+04 1.71864e+02 3.42164e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60942e+04 -2.00687e+03 -2.59888e+05 6.25604e+02 -1.45072e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49593e+04 -9.01124e+04 1.59965e+06 2.94174e+02 -8.44910e+01 Constr. rmsd 2.96981e-06 DD step 44341999 vol min/aver 0.327 load imb.: force 16.3% pme mesh/force 1.083 Step Time 44342000 88684.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57567e+03 2.41495e+04 1.77527e+04 1.93023e+02 3.50380e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62548e+04 -2.72630e+03 -2.59692e+05 6.31139e+02 -1.45357e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53129e+04 -9.00444e+04 1.59969e+06 2.96066e+02 -9.96935e+01 Constr. rmsd 2.94698e-06 DD step 44342999 vol min/aver 0.332 load imb.: force 17.2% pme mesh/force 1.066 Step Time 44343000 88686.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51864e+03 2.46510e+04 1.78668e+04 2.04955e+02 3.40285e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57549e+04 -2.45333e+03 -2.58565e+05 6.42589e+02 -1.43976e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52836e+04 -8.86925e+04 1.59972e+06 2.95910e+02 -2.36527e+01 Constr. rmsd 3.01245e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 44343999 vol min/aver 0.290! load imb.: force 16.6% pme mesh/force 1.033 Step Time 44344000 88688.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53894e+03 2.42677e+04 1.79003e+04 1.75360e+02 3.57604e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60991e+04 -2.78025e+03 -2.58221e+05 5.88473e+02 -1.43855e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60321e+04 -8.78229e+04 1.59973e+06 2.99916e+02 4.07061e+02 Constr. rmsd 3.00639e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 44344999 vol min/aver 0.301! load imb.: force 21.4% pme mesh/force 1.007 Step Time 44345000 88690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57057e+03 2.42802e+04 1.78021e+04 1.54473e+02 3.31281e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59392e+04 -1.88078e+03 -2.59941e+05 6.05420e+02 -1.45157e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57493e+04 -8.94080e+04 1.59962e+06 2.98402e+02 -3.83778e+02 Constr. rmsd 2.89577e-06 DD step 44345999 vol min/aver 0.310 load imb.: force 22.5% pme mesh/force 1.018 Step Time 44346000 88692.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32580e+03 2.39693e+04 1.78537e+04 2.19201e+02 3.47108e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58191e+04 -1.95989e+03 -2.59768e+05 6.00573e+02 -1.45469e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54793e+04 -8.99896e+04 1.59973e+06 2.96957e+02 5.29823e+02 Constr. rmsd 3.03555e-06 DD step 44346999 vol min/aver 0.295 load imb.: force 15.1% pme mesh/force 1.047 Step Time 44347000 88694.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68904e+03 2.43005e+04 1.79144e+04 1.80454e+02 3.42190e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60378e+04 -2.39009e+03 -2.58903e+05 6.39639e+02 -1.44109e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46830e+04 -8.94259e+04 1.59974e+06 2.92695e+02 -5.50579e+02 Constr. rmsd 2.81655e-06 DD step 44347999 vol min/aver 0.339 load imb.: force 14.0% pme mesh/force 1.041 Step Time 44348000 88696.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55055e+03 2.43343e+04 1.77628e+04 2.01391e+02 3.37587e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61538e+04 -2.31708e+03 -2.58855e+05 6.15165e+02 -1.44178e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60534e+04 -8.81246e+04 1.59995e+06 3.00030e+02 8.38114e-01 Constr. rmsd 3.05315e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44348999 vol min/aver 0.298! load imb.: force 20.3% pme mesh/force 1.027 Step Time 44349000 88698.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45350e+03 2.41453e+04 1.77254e+04 1.68659e+02 3.43864e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62346e+04 -2.09922e+03 -2.59459e+05 6.08145e+02 -1.44784e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53686e+04 -8.94157e+04 1.60001e+06 2.96365e+02 5.18797e+02 Constr. rmsd 3.08123e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44349999 vol min/aver 0.295! load imb.: force 27.0% pme mesh/force 0.972 Step Time 44350000 88700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35633e+03 2.46955e+04 1.78591e+04 1.95779e+02 3.41167e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60924e+04 -2.54180e+03 -2.59391e+05 6.53565e+02 -1.44668e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55088e+04 -8.91594e+04 1.60000e+06 2.97115e+02 3.33985e+02 Constr. rmsd 3.02951e-06 DD step 44350999 vol min/aver 0.300 load imb.: force 17.3% pme mesh/force 1.085 Step Time 44351000 88702.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60894e+03 2.46639e+04 1.77698e+04 1.97119e+02 3.25013e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57497e+04 -2.61523e+03 -2.58427e+05 5.85089e+02 -1.44217e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58429e+04 -8.83742e+04 1.59999e+06 2.98903e+02 1.97729e+02 Constr. rmsd 2.98017e-06 DD step 44351999 vol min/aver 0.257 load imb.: force 13.4% pme mesh/force 1.097 Step Time 44352000 88704.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46099e+03 2.49230e+04 1.79260e+04 1.72360e+02 3.40044e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58375e+04 -2.48176e+03 -2.58582e+05 5.83581e+02 -1.43760e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57084e+04 -8.80513e+04 1.59998e+06 2.98183e+02 -2.87602e+02 Constr. rmsd 3.02260e-06 DD step 44352999 vol min/aver 0.311 load imb.: force 11.5% pme mesh/force 1.059 Step Time 44353000 88706.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41511e+03 2.41091e+04 1.79737e+04 2.50323e+02 3.42197e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59786e+04 -2.06121e+03 -2.59439e+05 6.43583e+02 -1.44708e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61380e+04 -8.85701e+04 1.59981e+06 3.00483e+02 -1.87809e+02 Constr. rmsd 2.97148e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 44353999 vol min/aver 0.294! load imb.: force 14.5% pme mesh/force 1.060 Step Time 44354000 88708.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56856e+03 2.45351e+04 1.78255e+04 2.11665e+02 3.39305e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59094e+04 -2.47733e+03 -2.58346e+05 5.88416e+02 -1.43792e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57394e+04 -8.80527e+04 1.60001e+06 2.98349e+02 -1.95655e+02 Constr. rmsd 3.07353e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 44354999 vol min/aver 0.288! load imb.: force 14.5% pme mesh/force 1.068 Step Time 44355000 88710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67752e+03 2.43977e+04 1.78703e+04 1.94107e+02 3.37641e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59410e+04 -2.11852e+03 -2.59452e+05 6.40817e+02 -1.44473e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47646e+04 -8.97084e+04 1.60009e+06 2.93132e+02 1.03603e+01 Constr. rmsd 2.98141e-06 DD step 44355999 vol min/aver 0.304 load imb.: force 8.7% pme mesh/force 1.039 Step Time 44356000 88712.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59529e+03 2.41605e+04 1.77750e+04 1.80416e+02 3.46641e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58930e+04 -3.15701e+03 -2.58302e+05 5.84443e+02 -1.44804e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54226e+04 -8.93810e+04 1.60013e+06 2.96653e+02 -6.65788e+02 Constr. rmsd 3.03839e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44356999 vol min/aver 0.319! load imb.: force 11.4% pme mesh/force 1.074 Step Time 44357000 88714.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55852e+03 2.42594e+04 1.78235e+04 1.80426e+02 3.43717e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61519e+04 -1.76059e+03 -2.59366e+05 6.10673e+02 -1.44105e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58572e+04 -8.82476e+04 1.60013e+06 2.98980e+02 -2.02719e+02 Constr. rmsd 2.95983e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44357999 vol min/aver 0.294! load imb.: force 12.9% pme mesh/force 1.043 Step Time 44358000 88716.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33872e+03 2.42132e+04 1.78249e+04 1.90832e+02 3.46447e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59574e+04 -2.36334e+03 -2.59183e+05 5.89190e+02 -1.44967e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55954e+04 -8.93719e+04 1.59999e+06 2.97579e+02 8.12638e+01 Constr. rmsd 3.01487e-06 DD step 44358999 vol min/aver 0.285 load imb.: force 10.6% pme mesh/force 1.079 Step Time 44359000 88718.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38757e+03 2.48331e+04 1.80166e+04 2.01823e+02 3.45198e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60172e+04 -2.93699e+03 -2.58070e+05 6.32489e+02 -1.43466e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47388e+04 -8.87271e+04 1.60017e+06 2.92994e+02 -3.45566e+02 Constr. rmsd 2.92861e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44359999 vol min/aver 0.277! load imb.: force 12.3% pme mesh/force 1.047 Step Time 44360000 88720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46430e+03 2.46392e+04 1.79557e+04 2.13122e+02 3.53882e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58656e+04 -2.30545e+03 -2.58341e+05 6.41285e+02 -1.43328e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56646e+04 -8.76634e+04 1.60017e+06 2.97949e+02 9.12504e+01 Constr. rmsd 2.99804e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44360999 vol min/aver 0.298! load imb.: force 12.1% pme mesh/force 1.080 Step Time 44361000 88722.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52690e+03 2.41698e+04 1.80067e+04 1.80890e+02 3.55675e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59916e+04 -2.77546e+03 -2.58402e+05 6.25319e+02 -1.44120e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53338e+04 -8.87859e+04 1.60035e+06 2.96178e+02 -5.16860e+01 Constr. rmsd 3.00818e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 44361999 vol min/aver 0.291! load imb.: force 13.1% pme mesh/force 1.038 Step Time 44362000 88724.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22109e+03 2.40698e+04 1.79997e+04 1.78680e+02 3.42001e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60068e+04 -2.10262e+03 -2.59607e+05 6.36925e+02 -1.45176e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50751e+04 -9.01012e+04 1.60028e+06 2.94793e+02 -5.01685e+01 Constr. rmsd 3.00584e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44362999 vol min/aver 0.301! load imb.: force 13.5% pme mesh/force 1.082 Step Time 44363000 88726.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38015e+03 2.40973e+04 1.79478e+04 2.38480e+02 3.51139e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60061e+04 -2.82925e+03 -2.58365e+05 5.64916e+02 -1.44448e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54503e+04 -8.89982e+04 1.60023e+06 2.96802e+02 -3.63427e+02 Constr. rmsd 3.15512e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44363999 vol min/aver 0.325! load imb.: force 9.7% pme mesh/force 1.105 Step Time 44364000 88728.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55093e+03 2.42369e+04 1.79274e+04 1.88469e+02 3.35705e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60188e+04 -2.65253e+03 -2.58310e+05 6.02943e+02 -1.44080e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54485e+04 -8.86311e+04 1.60018e+06 2.96792e+02 -8.66319e+02 Constr. rmsd 3.03772e-06 DD step 44364999 vol min/aver 0.326 load imb.: force 10.1% pme mesh/force 1.105 Step Time 44365000 88730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36351e+03 2.42619e+04 1.79572e+04 2.15030e+02 3.39567e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60034e+04 -2.48203e+03 -2.58578e+05 6.08779e+02 -1.44254e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60176e+04 -8.82365e+04 1.60037e+06 2.99838e+02 6.20458e+01 Constr. rmsd 3.02538e-06 DD step 44365999 vol min/aver 0.349 load imb.: force 14.4% pme mesh/force 1.068 Step Time 44366000 88732.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48529e+03 2.45828e+04 1.80441e+04 1.92424e+02 3.39215e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58593e+04 -2.61627e+03 -2.58421e+05 6.37302e+02 -1.43843e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57364e+04 -8.81071e+04 1.60057e+06 2.98333e+02 -1.12356e+01 Constr. rmsd 3.06608e-06 DD step 44366999 vol min/aver 0.329 load imb.: force 13.8% pme mesh/force 1.062 Step Time 44367000 88734.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42610e+03 2.49663e+04 1.79932e+04 1.45034e+02 3.44867e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61559e+04 -2.46639e+03 -2.57740e+05 6.63561e+02 -1.42408e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52535e+04 -8.71542e+04 1.60042e+06 2.95749e+02 -1.64493e+00 Constr. rmsd 3.07750e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44367999 vol min/aver 0.352! load imb.: force 8.6% pme mesh/force 1.084 Step Time 44368000 88736.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59777e+03 2.43668e+04 1.78250e+04 2.06224e+02 3.54145e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64781e+04 -2.01811e+03 -2.59372e+05 6.28834e+02 -1.43746e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53195e+04 -8.84264e+04 1.60052e+06 2.96102e+02 4.20778e+02 Constr. rmsd 3.08445e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44368999 vol min/aver 0.337! load imb.: force 10.9% pme mesh/force 1.097 Step Time 44369000 88738.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46531e+03 2.41442e+04 1.78029e+04 1.73921e+02 3.36289e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64032e+04 -1.94916e+03 -2.59870e+05 6.01413e+02 -1.44866e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55804e+04 -8.92853e+04 1.60062e+06 2.97498e+02 3.66690e+02 Constr. rmsd 2.97425e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44369999 vol min/aver 0.343! load imb.: force 11.1% pme mesh/force 1.065 Step Time 44370000 88740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66861e+03 2.44660e+04 1.79638e+04 2.38521e+02 3.42894e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65235e+04 -1.46233e+03 -2.59865e+05 6.04853e+02 -1.43433e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60370e+04 -8.73958e+04 1.60063e+06 2.99942e+02 -1.05822e+02 Constr. rmsd 2.87096e-06 DD step 44370999 vol min/aver 0.349 load imb.: force 9.8% pme mesh/force 1.099 Step Time 44371000 88742.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64079e+03 2.42365e+04 1.79503e+04 1.63068e+02 3.47623e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61892e+04 -3.49773e+03 -2.57584e+05 6.23974e+02 -1.43802e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53124e+04 -8.84895e+04 1.60073e+06 2.96064e+02 -3.28684e+02 Constr. rmsd 3.03853e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44371999 vol min/aver 0.348! load imb.: force 12.2% pme mesh/force 1.099 Step Time 44372000 88744.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46937e+03 2.45989e+04 1.78573e+04 1.96948e+02 3.49966e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64130e+04 -2.30926e+03 -2.59141e+05 5.81635e+02 -1.43834e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56318e+04 -8.82018e+04 1.60078e+06 2.97773e+02 -2.41770e+01 Constr. rmsd 2.98987e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 44372999 vol min/aver 0.348! load imb.: force 10.7% pme mesh/force 1.104 Step Time 44373000 88746.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56910e+03 2.44272e+04 1.78973e+04 1.76123e+02 3.25044e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59522e+04 -2.23930e+03 -2.59127e+05 6.06331e+02 -1.44488e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53002e+04 -8.91874e+04 1.60078e+06 2.95998e+02 -9.98026e+01 Constr. rmsd 3.04363e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44373999 vol min/aver 0.329! load imb.: force 15.4% pme mesh/force 1.106 Step Time 44374000 88748.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.75609e+03 2.42850e+04 1.77916e+04 1.85972e+02 3.44263e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64872e+04 -2.39870e+03 -2.59607e+05 6.23376e+02 -1.44434e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45646e+04 -8.98692e+04 1.60089e+06 2.92061e+02 -1.14811e+02 Constr. rmsd 2.97491e-06 DD step 44374999 vol min/aver 0.329 load imb.: force 11.8% pme mesh/force 1.062 Step Time 44375000 88750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43146e+03 2.45054e+04 1.78473e+04 2.04224e+02 3.53676e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65090e+04 -1.69064e+03 -2.60443e+05 6.02265e+02 -1.44497e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48785e+04 -8.96186e+04 1.60091e+06 2.93741e+02 5.05549e+02 Constr. rmsd 2.79870e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44375999 vol min/aver 0.334! load imb.: force 11.1% pme mesh/force 1.086 Step Time 44376000 88752.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56090e+03 2.40734e+04 1.76069e+04 2.17888e+02 3.47652e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63343e+04 -2.54458e+03 -2.60220e+05 6.05458e+02 -1.45889e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48023e+04 -9.10872e+04 1.60104e+06 2.93333e+02 -2.57752e+02 Constr. rmsd 2.86530e-06 DD step 44376999 vol min/aver 0.335 load imb.: force 10.6% pme mesh/force 1.066 Step Time 44377000 88754.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26981e+03 2.39904e+04 1.77869e+04 1.39729e+02 3.39327e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63237e+04 -1.65121e+03 -2.60603e+05 5.76620e+02 -1.45773e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44769e+04 -9.12965e+04 1.60094e+06 2.91591e+02 -1.46137e+02 Constr. rmsd 2.99691e-06 DD step 44377999 vol min/aver 0.332 load imb.: force 9.1% pme mesh/force 1.087 Step Time 44378000 88756.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54395e+03 2.46144e+04 1.78087e+04 2.06882e+02 3.41010e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63312e+04 -2.88491e+03 -2.58929e+05 5.99551e+02 -1.44299e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56073e+04 -8.86917e+04 1.60116e+06 2.97642e+02 -2.22528e+01 Constr. rmsd 3.01404e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44378999 vol min/aver 0.318! load imb.: force 9.3% pme mesh/force 1.125 Step Time 44379000 88758.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57258e+03 2.44483e+04 1.79366e+04 2.36179e+02 3.40068e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62785e+04 -2.34512e+03 -2.59002e+05 5.95721e+02 -1.43879e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58491e+04 -8.80298e+04 1.60106e+06 2.98937e+02 3.85074e+02 Constr. rmsd 2.89303e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 44379999 vol min/aver 0.314! load imb.: force 9.6% pme mesh/force 1.092 Step Time 44380000 88760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42119e+03 2.43488e+04 1.77937e+04 1.80105e+02 3.33905e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62281e+04 -2.27718e+03 -2.59413e+05 5.88110e+02 -1.44791e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51614e+04 -8.96293e+04 1.60115e+06 2.95256e+02 -5.71044e+01 Constr. rmsd 3.01006e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44380999 vol min/aver 0.317! load imb.: force 9.9% pme mesh/force 1.053 Step Time 44381000 88762.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57616e+03 2.45636e+04 1.77688e+04 2.10054e+02 3.42617e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61687e+04 -2.48159e+03 -2.58778e+05 6.22105e+02 -1.43924e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47322e+04 -8.91920e+04 1.60123e+06 2.92958e+02 -3.20334e+02 Constr. rmsd 2.93595e-06 DD step 44381999 vol min/aver 0.310 load imb.: force 12.7% pme mesh/force 1.102 Step Time 44382000 88764.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48134e+03 2.41647e+04 1.77729e+04 1.51201e+02 3.50642e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62394e+04 -2.31723e+03 -2.59773e+05 6.02312e+02 -1.45172e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47875e+04 -9.03844e+04 1.60126e+06 2.93254e+02 1.06839e+02 Constr. rmsd 2.96283e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44382999 vol min/aver 0.323! load imb.: force 8.5% pme mesh/force 1.110 Step Time 44383000 88766.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48654e+03 2.42673e+04 1.77979e+04 1.71126e+02 3.44655e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63460e+04 -2.04369e+03 -2.60117e+05 6.32578e+02 -1.45013e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44845e+04 -9.05283e+04 1.60117e+06 2.91632e+02 -1.58221e+02 Constr. rmsd 2.96095e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44383999 vol min/aver 0.320! load imb.: force 9.5% pme mesh/force 1.091 Step Time 44384000 88768.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36384e+03 2.43369e+04 1.78899e+04 1.81066e+02 3.56712e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65168e+04 -2.77000e+03 -2.59161e+05 6.27788e+02 -1.44447e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44076e+04 -9.00396e+04 1.60115e+06 2.91221e+02 1.18590e+02 Constr. rmsd 2.98458e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44384999 vol min/aver 0.333! load imb.: force 8.3% pme mesh/force 1.133 Step Time 44385000 88770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33696e+03 2.42017e+04 1.77153e+04 2.33884e+02 3.39692e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65562e+04 -2.50221e+03 -2.59838e+05 5.91163e+02 -1.45308e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46965e+04 -9.06115e+04 1.60123e+06 2.92767e+02 -3.11801e+02 Constr. rmsd 2.96420e-06 DD step 44385999 vol min/aver 0.339 load imb.: force 8.4% pme mesh/force 1.086 Step Time 44386000 88772.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55288e+03 2.41719e+04 1.77992e+04 2.25793e+02 3.38941e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64289e+04 -1.96597e+03 -2.59935e+05 5.92900e+02 -1.44740e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48451e+04 -8.98950e+04 1.60133e+06 2.93563e+02 -1.87920e+02 Constr. rmsd 3.02374e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44386999 vol min/aver 0.319! load imb.: force 9.7% pme mesh/force 1.113 Step Time 44387000 88774.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51741e+03 2.43546e+04 1.78552e+04 1.92285e+02 3.33039e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61877e+04 -2.66265e+03 -2.59313e+05 6.58452e+02 -1.44880e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52592e+04 -8.96206e+04 1.60144e+06 2.95779e+02 1.25074e+01 Constr. rmsd 3.00131e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44387999 vol min/aver 0.331! load imb.: force 11.7% pme mesh/force 1.106 Step Time 44388000 88776.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53728e+03 2.40990e+04 1.79096e+04 1.84881e+02 3.61407e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64858e+04 -1.74558e+03 -2.60202e+05 6.13942e+02 -1.44503e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58974e+04 -8.86052e+04 1.60156e+06 2.99195e+02 2.73652e+02 Constr. rmsd 2.89289e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44388999 vol min/aver 0.341! load imb.: force 9.6% pme mesh/force 1.090 Step Time 44389000 88778.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34737e+03 2.41293e+04 1.77892e+04 1.70559e+02 3.34177e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64675e+04 -2.75760e+03 -2.59040e+05 6.09900e+02 -1.44942e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53209e+04 -8.96209e+04 1.60151e+06 2.96109e+02 -1.65676e+02 Constr. rmsd 3.08338e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44389999 vol min/aver 0.352! load imb.: force 10.3% pme mesh/force 1.086 Step Time 44390000 88780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46217e+03 2.41346e+04 1.76406e+04 2.00419e+02 3.35223e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62403e+04 -2.84158e+03 -2.59197e+05 6.24247e+02 -1.45384e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46022e+04 -9.07819e+04 1.60153e+06 2.92262e+02 -3.70470e+02 Constr. rmsd 3.07708e-06 DD step 44390999 vol min/aver 0.342 load imb.: force 11.1% pme mesh/force 1.078 Step Time 44391000 88782.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50192e+03 2.46482e+04 1.77935e+04 1.94908e+02 3.47982e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63451e+04 -2.52739e+03 -2.59032e+05 5.80875e+02 -1.44015e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44045e+04 -8.96105e+04 1.60159e+06 2.91204e+02 -2.76477e+01 Constr. rmsd 3.00463e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44391999 vol min/aver 0.336! load imb.: force 9.7% pme mesh/force 1.115 Step Time 44392000 88784.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40105e+03 2.40885e+04 1.77409e+04 2.34374e+02 3.49018e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64185e+04 -2.20421e+03 -2.59576e+05 6.33734e+02 -1.44773e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58449e+04 -8.89276e+04 1.60160e+06 2.98914e+02 6.25592e+01 Constr. rmsd 2.97206e-06 DD step 44392999 vol min/aver 0.325 load imb.: force 10.1% pme mesh/force 1.067 Step Time 44393000 88786.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42562e+03 2.45037e+04 1.78369e+04 1.85944e+02 3.50006e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63641e+04 -2.52571e+03 -2.59212e+05 6.33429e+02 -1.44288e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57883e+04 -8.84992e+04 1.60159e+06 2.98611e+02 -5.14887e+01 Constr. rmsd 3.15124e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44393999 vol min/aver 0.315! load imb.: force 8.8% pme mesh/force 1.117 Step Time 44394000 88788.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49632e+03 2.43091e+04 1.77248e+04 2.15100e+02 3.39827e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63915e+04 -2.28969e+03 -2.60032e+05 6.37650e+02 -1.45149e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54139e+04 -8.97354e+04 1.60162e+06 2.96607e+02 -6.04057e+01 Constr. rmsd 3.02528e-06 DD step 44394999 vol min/aver 0.300 load imb.: force 10.2% pme mesh/force 1.108 Step Time 44395000 88790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47108e+03 2.41619e+04 1.79998e+04 1.48627e+02 3.36590e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62487e+04 -2.21648e+03 -2.60014e+05 5.89513e+02 -1.45245e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50756e+04 -9.01692e+04 1.60168e+06 2.94796e+02 -1.72075e+02 Constr. rmsd 3.01170e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44395999 vol min/aver 0.302! load imb.: force 10.8% pme mesh/force 1.088 Step Time 44396000 88792.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55927e+03 2.44561e+04 1.78437e+04 1.87237e+02 3.61969e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63602e+04 -1.70207e+03 -2.60540e+05 6.08419e+02 -1.44607e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54275e+04 -8.91798e+04 1.60160e+06 2.96680e+02 7.48742e+02 Constr. rmsd 2.97576e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44396999 vol min/aver 0.298! load imb.: force 13.3% pme mesh/force 1.071 Step Time 44397000 88794.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45493e+03 2.42496e+04 1.77146e+04 1.91450e+02 3.37577e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60000e+04 -2.37080e+03 -2.58917e+05 6.03034e+02 -1.44698e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50529e+04 -8.96455e+04 1.60160e+06 2.94675e+02 -2.47151e+02 Constr. rmsd 2.97082e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44397999 vol min/aver 0.300! load imb.: force 20.1% pme mesh/force 1.074 Step Time 44398000 88796.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53737e+03 2.41536e+04 1.78237e+04 1.68788e+02 3.42528e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63067e+04 -2.09043e+03 -2.59087e+05 6.04160e+02 -1.44158e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61895e+04 -8.79686e+04 1.60164e+06 3.00758e+02 1.01938e+02 Constr. rmsd 3.04846e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44398999 vol min/aver 0.294! load imb.: force 11.8% pme mesh/force 1.100 Step Time 44399000 88798.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55131e+03 2.40792e+04 1.79328e+04 1.96575e+02 3.52236e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64596e+04 -2.02847e+03 -2.59511e+05 6.08339e+02 -1.44190e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57855e+04 -8.84041e+04 1.60156e+06 2.98596e+02 4.23019e+02 Constr. rmsd 3.11214e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44399999 vol min/aver 0.302! load imb.: force 9.2% pme mesh/force 1.123 Step Time 44400000 88800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52949e+03 2.37711e+04 1.77913e+04 1.92489e+02 3.46594e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63281e+04 -1.91791e+03 -2.59557e+05 6.16710e+02 -1.44780e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53234e+04 -8.94568e+04 1.60168e+06 2.96123e+02 9.46613e+01 Constr. rmsd 3.04442e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 44400999 vol min/aver 0.317! load imb.: force 11.7% pme mesh/force 1.096 Step Time 44401000 88802.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58382e+03 2.39812e+04 1.75919e+04 2.09514e+02 3.46555e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64694e+04 -2.38874e+03 -2.58867e+05 6.03789e+02 -1.44351e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48208e+04 -8.95302e+04 1.60168e+06 2.93433e+02 7.38646e+01 Constr. rmsd 2.93712e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44401999 vol min/aver 0.315! load imb.: force 9.9% pme mesh/force 1.081 Step Time 44402000 88804.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45727e+03 2.42384e+04 1.79066e+04 1.98602e+02 3.55282e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62701e+04 -2.14757e+03 -2.59762e+05 5.86873e+02 -1.44699e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49541e+04 -8.97450e+04 1.60184e+06 2.94146e+02 8.00081e+02 Constr. rmsd 2.95140e-06 DD step 44402999 vol min/aver 0.314 load imb.: force 10.8% pme mesh/force 1.108 Step Time 44403000 88806.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35973e+03 2.42294e+04 1.77993e+04 1.60484e+02 3.52232e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65941e+04 -2.08613e+03 -2.59865e+05 6.35852e+02 -1.44650e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52501e+04 -8.93995e+04 1.60193e+06 2.95730e+02 3.60428e+02 Constr. rmsd 3.08154e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44403999 vol min/aver 0.338! load imb.: force 8.9% pme mesh/force 1.102 Step Time 44404000 88808.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40670e+03 2.42606e+04 1.76221e+04 1.52206e+02 3.33572e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63834e+04 -2.05300e+03 -2.58950e+05 5.93939e+02 -1.44248e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57202e+04 -8.85279e+04 1.60191e+06 2.98246e+02 3.67187e+02 Constr. rmsd 3.07916e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44404999 vol min/aver 0.330! load imb.: force 11.7% pme mesh/force 1.080 Step Time 44405000 88810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50111e+03 2.43860e+04 1.77526e+04 2.08990e+02 3.51735e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64184e+04 -2.59580e+03 -2.58663e+05 6.14157e+02 -1.43860e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55608e+04 -8.82991e+04 1.60195e+06 2.97393e+02 -1.24147e+02 Constr. rmsd 2.99597e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44405999 vol min/aver 0.332! load imb.: force 10.6% pme mesh/force 1.104 Step Time 44406000 88812.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60992e+03 2.41133e+04 1.77587e+04 1.82945e+02 3.58161e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64603e+04 -2.81636e+03 -2.58816e+05 6.37558e+02 -1.44288e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55345e+04 -8.87539e+04 1.60189e+06 2.97253e+02 -4.64889e+02 Constr. rmsd 2.97516e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44406999 vol min/aver 0.324! load imb.: force 9.6% pme mesh/force 1.101 Step Time 44407000 88814.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44819e+03 2.43571e+04 1.78065e+04 1.79770e+02 3.47392e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61131e+04 -1.76767e+03 -2.59405e+05 5.88701e+02 -1.44206e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55350e+04 -8.86705e+04 1.60183e+06 2.97255e+02 3.00727e+02 Constr. rmsd 3.10157e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44407999 vol min/aver 0.339! load imb.: force 11.5% pme mesh/force 1.094 Step Time 44408000 88816.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43000e+03 2.43205e+04 1.77241e+04 1.59423e+02 3.41868e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61262e+04 -1.92163e+03 -2.59448e+05 6.39259e+02 -1.44551e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56896e+04 -8.88615e+04 1.60200e+06 2.98083e+02 2.57749e+02 Constr. rmsd 2.90023e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44408999 vol min/aver 0.342! load imb.: force 8.4% pme mesh/force 1.123 Step Time 44409000 88818.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52040e+03 2.45525e+04 1.77596e+04 1.76710e+02 3.46528e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61817e+04 -1.81169e+03 -2.59639e+05 6.63875e+02 -1.44130e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57882e+04 -8.83420e+04 1.60209e+06 2.98610e+02 3.37071e+02 Constr. rmsd 3.05497e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44409999 vol min/aver 0.325! load imb.: force 10.7% pme mesh/force 1.065 Step Time 44410000 88820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40809e+03 2.41358e+04 1.77126e+04 1.49321e+02 3.50021e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60959e+04 -2.44754e+03 -2.59513e+05 5.99043e+02 -1.45359e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54794e+04 -8.98800e+04 1.60208e+06 2.96958e+02 7.27625e+01 Constr. rmsd 2.88716e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44410999 vol min/aver 0.329! load imb.: force 13.4% pme mesh/force 1.069 Step Time 44411000 88822.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72437e+03 2.45042e+04 1.79569e+04 1.84901e+02 3.39347e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60957e+04 -2.22337e+03 -2.58978e+05 5.66025e+02 -1.43776e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53295e+04 -8.84463e+04 1.60203e+06 2.96155e+02 -6.26610e+02 Constr. rmsd 3.02755e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 44411999 vol min/aver 0.323! load imb.: force 14.6% pme mesh/force 1.077 Step Time 44412000 88824.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60389e+03 2.42009e+04 1.79527e+04 1.70565e+02 3.46445e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58815e+04 -1.96590e+03 -2.59556e+05 6.14753e+02 -1.44633e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57355e+04 -8.88977e+04 1.60207e+06 2.98328e+02 -3.58557e+02 Constr. rmsd 2.97475e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44412999 vol min/aver 0.320! load imb.: force 9.9% pme mesh/force 1.067 Step Time 44413000 88826.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48899e+03 2.42319e+04 1.78858e+04 1.67444e+02 3.46644e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59340e+04 -2.62403e+03 -2.58282e+05 6.04615e+02 -1.44127e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57093e+04 -8.84176e+04 1.60215e+06 2.98188e+02 -1.80421e+02 Constr. rmsd 3.15830e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44413999 vol min/aver 0.323! load imb.: force 15.7% pme mesh/force 1.109 Step Time 44414000 88828.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57412e+03 2.43055e+04 1.76530e+04 2.10059e+02 3.52110e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62017e+04 -2.54839e+03 -2.58729e+05 6.39593e+02 -1.44172e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53940e+04 -8.87785e+04 1.60229e+06 2.96501e+02 2.12419e+02 Constr. rmsd 3.01185e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 44414999 vol min/aver 0.343! load imb.: force 9.0% pme mesh/force 1.121 Step Time 44415000 88830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43997e+03 2.45037e+04 1.77666e+04 2.01103e+02 3.54237e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63292e+04 -2.90453e+03 -2.58880e+05 5.98795e+02 -1.44403e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55716e+04 -8.88313e+04 1.60235e+06 2.97451e+02 -8.82126e+01 Constr. rmsd 2.96462e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 44415999 vol min/aver 0.347! load imb.: force 10.1% pme mesh/force 1.111 Step Time 44416000 88832.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45090e+03 2.41132e+04 1.78059e+04 2.40096e+02 3.56257e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63992e+04 -1.82212e+03 -2.59479e+05 6.30949e+02 -1.44098e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48810e+04 -8.92172e+04 1.60239e+06 2.93754e+02 -8.10051e+01 Constr. rmsd 3.08329e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44416999 vol min/aver 0.334! load imb.: force 7.6% pme mesh/force 1.089 Step Time 44417000 88834.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51356e+03 2.45572e+04 1.78306e+04 2.41919e+02 3.38226e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59390e+04 -2.17596e+03 -2.59202e+05 6.42741e+02 -1.44271e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53152e+04 -8.89558e+04 1.60230e+06 2.96079e+02 -2.81077e+02 Constr. rmsd 2.98856e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 44417999 vol min/aver 0.331! load imb.: force 13.3% pme mesh/force 1.099 Step Time 44418000 88836.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55727e+03 2.45355e+04 1.78398e+04 2.07330e+02 3.42689e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58542e+04 -2.98293e+03 -2.57997e+05 6.52963e+02 -1.43906e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55930e+04 -8.83125e+04 1.60235e+06 2.97565e+02 -5.24487e+02 Constr. rmsd 2.96321e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 44418999 vol min/aver 0.349! load imb.: force 10.8% pme mesh/force 1.065 Step Time 44419000 88838.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44352e+03 2.43790e+04 1.78359e+04 1.88267e+02 3.49254e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61727e+04 -2.27149e+03 -2.59071e+05 6.52118e+02 -1.44179e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59423e+04 -8.82367e+04 1.60238e+06 2.99436e+02 2.23383e+02 Constr. rmsd 3.06786e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44419999 vol min/aver 0.354! load imb.: force 13.7% pme mesh/force 1.114 Step Time 44420000 88840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58310e+03 2.45276e+04 1.79958e+04 1.95299e+02 3.54783e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61620e+04 -2.93086e+03 -2.58085e+05 6.45207e+02 -1.43359e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57562e+04 -8.76024e+04 1.60244e+06 2.98439e+02 -3.75124e+02 Constr. rmsd 3.20791e-06 DD step 44420999 vol min/aver 0.351 load imb.: force 10.2% pme mesh/force 1.074 Step Time 44421000 88842.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52593e+03 2.42262e+04 1.78676e+04 2.03557e+02 3.41466e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59987e+04 -1.98462e+03 -2.59415e+05 6.17017e+02 -1.44546e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56269e+04 -8.89191e+04 1.60251e+06 2.97747e+02 -6.25587e+01 Constr. rmsd 3.03410e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 44421999 vol min/aver 0.324! load imb.: force 9.7% pme mesh/force 1.055 Step Time 44422000 88844.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51189e+03 2.43477e+04 1.78136e+04 1.55659e+02 3.44267e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62079e+04 -2.83659e+03 -2.58224e+05 6.72747e+02 -1.43908e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50607e+04 -8.88478e+04 1.60274e+06 2.94717e+02 -1.80914e+02 Constr. rmsd 2.93537e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44422999 vol min/aver 0.333! load imb.: force 9.2% pme mesh/force 1.057 Step Time 44423000 88846.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45886e+03 2.41873e+04 1.79143e+04 1.64010e+02 3.44642e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62097e+04 -2.11227e+03 -2.59528e+05 6.44485e+02 -1.44615e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52471e+04 -8.93678e+04 1.60273e+06 2.95714e+02 -1.09104e+02 Constr. rmsd 3.02196e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44423999 vol min/aver 0.328! load imb.: force 13.3% pme mesh/force 1.086 Step Time 44424000 88848.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46167e+03 2.46856e+04 1.78850e+04 1.91098e+02 3.43308e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61426e+04 -2.45050e+03 -2.58217e+05 6.31861e+02 -1.43237e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55518e+04 -8.76850e+04 1.60271e+06 2.97345e+02 1.44363e+02 Constr. rmsd 3.06084e-06 DD step 44424999 vol min/aver 0.300 load imb.: force 10.1% pme mesh/force 1.088 Step Time 44425000 88850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42955e+03 2.41393e+04 1.78510e+04 1.70516e+02 3.56371e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63051e+04 -2.15752e+03 -2.58878e+05 6.61345e+02 -1.43915e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54151e+04 -8.84996e+04 1.60265e+06 2.96614e+02 2.64512e+02 Constr. rmsd 2.94783e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44425999 vol min/aver 0.315! load imb.: force 13.2% pme mesh/force 1.082 Step Time 44426000 88852.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47471e+03 2.40313e+04 1.79208e+04 1.71360e+02 3.55575e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61224e+04 -2.23585e+03 -2.59380e+05 6.29129e+02 -1.44711e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51806e+04 -8.95300e+04 1.60270e+06 2.95358e+02 -5.90766e+01 Constr. rmsd 3.04971e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 44426999 vol min/aver 0.315! load imb.: force 13.8% pme mesh/force 1.091 Step Time 44427000 88854.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59000e+03 2.41882e+04 1.79597e+04 2.42999e+02 3.45101e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62919e+04 -2.91193e+03 -2.59008e+05 5.89892e+02 -1.44606e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52281e+04 -8.93780e+04 1.60282e+06 2.95612e+02 -2.68139e+02 Constr. rmsd 2.97862e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 44427999 vol min/aver 0.298! load imb.: force 8.7% pme mesh/force 1.068 Step Time 44428000 88856.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39043e+03 2.40365e+04 1.80225e+04 1.34600e+02 3.50096e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64266e+04 -2.41057e+03 -2.59585e+05 5.70346e+02 -1.44914e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54115e+04 -8.95021e+04 1.60285e+06 2.96594e+02 4.20262e+02 Constr. rmsd 3.04185e-06 DD step 44428999 vol min/aver 0.305 load imb.: force 10.5% pme mesh/force 1.036 Step Time 44429000 88858.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40097e+03 2.44244e+04 1.79476e+04 1.51784e+02 3.48143e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64075e+04 -2.05362e+03 -2.59676e+05 5.95357e+02 -1.44320e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52156e+04 -8.91048e+04 1.60299e+06 2.95545e+02 4.37221e+01 Constr. rmsd 3.04036e-06 DD step 44429999 vol min/aver 0.301 load imb.: force 8.3% pme mesh/force 1.103 Step Time 44430000 88860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58211e+03 2.46937e+04 1.80019e+04 1.69125e+02 3.49600e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62424e+04 -2.00395e+03 -2.59111e+05 6.11984e+02 -1.43318e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53547e+04 -8.79630e+04 1.60287e+06 2.96290e+02 3.84909e+02 Constr. rmsd 2.88945e-06 DD step 44430999 vol min/aver 0.271 load imb.: force 11.2% pme mesh/force 1.047 Step Time 44431000 88862.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37928e+03 2.45785e+04 1.79211e+04 1.92963e+02 3.51162e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63273e+04 -2.45100e+03 -2.59387e+05 6.27411e+02 -1.44300e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56677e+04 -8.86323e+04 1.60303e+06 2.97965e+02 2.00868e+02 Constr. rmsd 2.97199e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44431999 vol min/aver 0.302! load imb.: force 11.1% pme mesh/force 1.077 Step Time 44432000 88864.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53210e+03 2.43579e+04 1.77477e+04 2.02847e+02 3.54622e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62084e+04 -1.60341e+03 -2.59753e+05 6.00165e+02 -1.44161e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55847e+04 -8.85764e+04 1.60299e+06 2.97521e+02 3.02172e+02 Constr. rmsd 2.99898e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 44432999 vol min/aver 0.319! load imb.: force 10.6% pme mesh/force 1.102 Step Time 44433000 88866.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44066e+03 2.39617e+04 1.77956e+04 1.85420e+02 3.32671e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62602e+04 -1.95032e+03 -2.59283e+05 6.15745e+02 -1.44647e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52656e+04 -8.93814e+04 1.60290e+06 2.95813e+02 -2.52938e+02 Constr. rmsd 2.93956e-06 DD step 44433999 vol min/aver 0.321 load imb.: force 10.0% pme mesh/force 1.091 Step Time 44434000 88868.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45883e+03 2.43378e+04 1.77173e+04 1.87325e+02 3.31815e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61386e+04 -1.48884e+03 -2.60122e+05 6.34479e+02 -1.44818e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47337e+04 -9.00843e+04 1.60304e+06 2.92966e+02 2.77587e+02 Constr. rmsd 3.06978e-06 DD step 44434999 vol min/aver 0.295 load imb.: force 11.7% pme mesh/force 1.063 Step Time 44435000 88870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47901e+03 2.37413e+04 1.79085e+04 1.86278e+02 3.41367e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63409e+04 -1.98863e+03 -2.59771e+05 5.94006e+02 -1.45096e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51866e+04 -8.99093e+04 1.60302e+06 2.95390e+02 3.17457e+02 Constr. rmsd 2.98031e-06 DD step 44435999 vol min/aver 0.296 load imb.: force 10.3% pme mesh/force 1.060 Step Time 44436000 88872.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45798e+03 2.42387e+04 1.77967e+04 1.74648e+02 3.55755e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64532e+04 -1.84401e+03 -2.59670e+05 6.81460e+02 -1.44153e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57246e+04 -8.84287e+04 1.60329e+06 2.98270e+02 5.36299e+02 Constr. rmsd 3.09484e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44436999 vol min/aver 0.318! load imb.: force 11.3% pme mesh/force 1.054 Step Time 44437000 88874.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48976e+03 2.44166e+04 1.78286e+04 1.85753e+02 3.55651e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64286e+04 -2.64015e+03 -2.58950e+05 6.56845e+02 -1.44027e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63996e+04 -8.76275e+04 1.60326e+06 3.01883e+02 1.21014e+02 Constr. rmsd 3.08456e-06 DD step 44437999 vol min/aver 0.310 load imb.: force 11.1% pme mesh/force 1.059 Step Time 44438000 88876.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58843e+03 2.44748e+04 1.78709e+04 1.56962e+02 3.46730e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62520e+04 -2.33176e+03 -2.58957e+05 6.80254e+02 -1.43798e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51904e+04 -8.86079e+04 1.60306e+06 2.95411e+02 -2.05600e+02 Constr. rmsd 2.88967e-06 DD step 44438999 vol min/aver 0.322 load imb.: force 9.4% pme mesh/force 1.095 Step Time 44439000 88878.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56550e+03 2.41154e+04 1.79020e+04 2.00861e+02 3.44435e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63982e+04 -2.03423e+03 -2.59251e+05 6.60651e+02 -1.43998e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57681e+04 -8.82304e+04 1.60317e+06 2.98503e+02 -3.44549e+01 Constr. rmsd 3.07301e-06 DD step 44439999 vol min/aver 0.334 load imb.: force 10.5% pme mesh/force 1.076 Step Time 44440000 88880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48846e+03 2.38114e+04 1.79120e+04 1.65583e+02 3.48949e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65505e+04 -2.85206e+03 -2.58978e+05 6.44638e+02 -1.44768e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45027e+04 -9.02654e+04 1.60319e+06 2.91730e+02 -5.14862e+02 Constr. rmsd 3.12284e-06 DD step 44440999 vol min/aver 0.301 load imb.: force 11.4% pme mesh/force 1.025 Step Time 44441000 88882.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45061e+03 2.40119e+04 1.78406e+04 1.60174e+02 3.45470e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64087e+04 -2.51906e+03 -2.59867e+05 6.52236e+02 -1.45407e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49158e+04 -9.04913e+04 1.60330e+06 2.93941e+02 -4.87636e+02 Constr. rmsd 2.96086e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44441999 vol min/aver 0.321! load imb.: force 9.5% pme mesh/force 1.075 Step Time 44442000 88884.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35292e+03 2.43808e+04 1.78378e+04 1.94817e+02 3.43839e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60085e+04 -2.27332e+03 -2.59030e+05 6.36808e+02 -1.44453e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49900e+04 -8.94631e+04 1.60333e+06 2.94338e+02 3.41586e+01 Constr. rmsd 3.01967e-06 DD step 44442999 vol min/aver 0.313 load imb.: force 9.1% pme mesh/force 1.073 Step Time 44443000 88886.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53788e+03 2.42758e+04 1.77887e+04 1.90809e+02 3.59342e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62759e+04 -1.95818e+03 -2.59416e+05 6.08638e+02 -1.44103e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51776e+04 -8.89255e+04 1.60334e+06 2.95342e+02 -7.55149e+01 Constr. rmsd 3.01592e-06 DD step 44443999 vol min/aver 0.308 load imb.: force 11.0% pme mesh/force 1.069 Step Time 44444000 88888.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34884e+03 2.39987e+04 1.78239e+04 1.83884e+02 3.52076e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64716e+04 -2.02578e+03 -2.60104e+05 6.16526e+02 -1.45165e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59222e+04 -8.92431e+04 1.60331e+06 2.99328e+02 -1.54288e+02 Constr. rmsd 3.02451e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44444999 vol min/aver 0.289! load imb.: force 11.7% pme mesh/force 1.046 Step Time 44445000 88890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48919e+03 2.40741e+04 1.78817e+04 1.82859e+02 3.46598e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62827e+04 -2.44985e+03 -2.59074e+05 5.63057e+02 -1.44584e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49819e+04 -8.96020e+04 1.60340e+06 2.94295e+02 -3.79663e+01 Constr. rmsd 3.03894e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44445999 vol min/aver 0.294! load imb.: force 8.6% pme mesh/force 1.102 Step Time 44446000 88892.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49115e+03 2.45541e+04 1.78056e+04 1.95487e+02 3.43828e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63604e+04 -2.28917e+03 -2.59116e+05 6.21414e+02 -1.43938e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52040e+04 -8.87344e+04 1.60331e+06 2.95484e+02 -4.54831e+01 Constr. rmsd 2.94707e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44446999 vol min/aver 0.285! load imb.: force 14.2% pme mesh/force 1.076 Step Time 44447000 88894.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55509e+03 2.47927e+04 1.78869e+04 1.73696e+02 3.50582e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63671e+04 -2.62008e+03 -2.58585e+05 6.25488e+02 -1.43299e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53728e+04 -8.79257e+04 1.60349e+06 2.96387e+02 6.85314e+01 Constr. rmsd 2.98063e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44447999 vol min/aver 0.304! load imb.: force 12.6% pme mesh/force 1.072 Step Time 44448000 88896.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51569e+03 2.48959e+04 1.78999e+04 1.87477e+02 3.42598e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62942e+04 -2.38663e+03 -2.58763e+05 6.53811e+02 -1.43276e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.68201e+04 -8.64562e+04 1.60364e+06 3.04134e+02 5.02426e+02 Constr. rmsd 3.25404e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44448999 vol min/aver 0.292! load imb.: force 13.0% pme mesh/force 1.035 Step Time 44449000 88898.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54350e+03 2.42540e+04 1.78390e+04 2.00097e+02 3.43912e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62226e+04 -3.13629e+03 -2.57950e+05 6.51790e+02 -1.43936e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57848e+04 -8.81509e+04 1.60368e+06 2.98592e+02 2.09957e+02 Constr. rmsd 3.09037e-06 DD step 44449999 vol min/aver 0.300 load imb.: force 10.7% pme mesh/force 1.058 Step Time 44450000 88900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55080e+03 2.44960e+04 1.79101e+04 1.87833e+02 3.38135e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60520e+04 -1.56504e+03 -2.59582e+05 5.85361e+02 -1.43983e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50294e+04 -8.89538e+04 1.60386e+06 2.94549e+02 2.82427e+02 Constr. rmsd 2.92068e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44450999 vol min/aver 0.305! load imb.: force 13.8% pme mesh/force 1.063 Step Time 44451000 88902.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55885e+03 2.41026e+04 1.78500e+04 2.41314e+02 3.41631e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61571e+04 -2.54428e+03 -2.59420e+05 6.32024e+02 -1.45006e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48809e+04 -9.01252e+04 1.60385e+06 2.93754e+02 -1.68155e+02 Constr. rmsd 3.03427e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44451999 vol min/aver 0.306! load imb.: force 9.2% pme mesh/force 1.075 Step Time 44452000 88904.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44064e+03 2.38017e+04 1.78893e+04 1.93407e+02 3.50077e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62191e+04 -2.12460e+03 -2.60519e+05 6.08186e+02 -1.45990e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55274e+04 -9.04631e+04 1.60391e+06 2.97214e+02 -1.46300e+01 Constr. rmsd 3.00281e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44452999 vol min/aver 0.302! load imb.: force 8.7% pme mesh/force 1.070 Step Time 44453000 88906.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34162e+03 2.42129e+04 1.80232e+04 2.18193e+02 3.51874e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62036e+04 -2.05219e+03 -2.59875e+05 5.91890e+02 -1.44817e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52599e+04 -8.95575e+04 1.60387e+06 2.95783e+02 5.70415e+02 Constr. rmsd 3.12266e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44453999 vol min/aver 0.302! load imb.: force 10.7% pme mesh/force 1.028 Step Time 44454000 88908.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59594e+03 2.45657e+04 1.78844e+04 1.71465e+02 3.39790e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61358e+04 -2.24140e+03 -2.59818e+05 6.25121e+02 -1.44683e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60919e+04 -8.85910e+04 1.60388e+06 3.00236e+02 -4.85288e+02 Constr. rmsd 3.04834e-06 DD step 44454999 vol min/aver 0.315 load imb.: force 11.4% pme mesh/force 1.081 Step Time 44455000 88910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50792e+03 2.40765e+04 1.81437e+04 1.75360e+02 3.55263e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62185e+04 -1.49352e+03 -2.60073e+05 6.07534e+02 -1.44284e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63260e+04 -8.79581e+04 1.60391e+06 3.01489e+02 2.27077e+02 Constr. rmsd 2.95243e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44455999 vol min/aver 0.322! load imb.: force 10.5% pme mesh/force 1.059 Step Time 44456000 88912.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51036e+03 2.43848e+04 1.78585e+04 1.65701e+02 3.49520e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61108e+04 -2.92032e+03 -2.58589e+05 6.31245e+02 -1.44353e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53796e+04 -8.89731e+04 1.60390e+06 2.96423e+02 -1.06274e+02 Constr. rmsd 3.00059e-06 DD step 44456999 vol min/aver 0.323 load imb.: force 11.8% pme mesh/force 1.053 Step Time 44457000 88914.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59400e+03 2.42105e+04 1.78831e+04 1.81338e+02 3.44726e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64040e+04 -1.87431e+03 -2.59743e+05 6.46875e+02 -1.44250e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53695e+04 -8.88804e+04 1.60385e+06 2.96369e+02 2.23749e+01 Constr. rmsd 3.01154e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44457999 vol min/aver 0.326! load imb.: force 10.3% pme mesh/force 1.047 Step Time 44458000 88916.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38387e+03 2.43339e+04 1.79247e+04 1.48211e+02 3.38018e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64185e+04 -2.52345e+03 -2.59022e+05 6.28069e+02 -1.44328e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57622e+04 -8.85657e+04 1.60390e+06 2.98471e+02 -2.86097e+02 Constr. rmsd 3.04969e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44458999 vol min/aver 0.327! load imb.: force 11.9% pme mesh/force 1.056 Step Time 44459000 88918.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49661e+03 2.41766e+04 1.77276e+04 1.55426e+02 3.34750e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62177e+04 -2.08024e+03 -2.58594e+05 6.32443e+02 -1.43920e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52960e+04 -8.86241e+04 1.60380e+06 2.95976e+02 -2.30661e+02 Constr. rmsd 3.10128e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44459999 vol min/aver 0.329! load imb.: force 14.2% pme mesh/force 1.084 Step Time 44460000 88920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58355e+03 2.46714e+04 1.76628e+04 2.07811e+02 3.30983e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63839e+04 -2.59097e+03 -2.58504e+05 6.23863e+02 -1.43651e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52693e+04 -8.83821e+04 1.60383e+06 2.95833e+02 -3.75352e+02 Constr. rmsd 3.02461e-06 DD step 44460999 vol min/aver 0.324 load imb.: force 9.9% pme mesh/force 1.067 Step Time 44461000 88922.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48815e+03 2.45210e+04 1.79640e+04 2.39962e+02 3.47673e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63670e+04 -1.87346e+03 -2.59480e+05 6.04278e+02 -1.43692e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54207e+04 -8.82714e+04 1.60396e+06 2.96643e+02 3.30064e+02 Constr. rmsd 3.00953e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 44461999 vol min/aver 0.341! load imb.: force 10.5% pme mesh/force 1.100 Step Time 44462000 88924.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51661e+03 2.45043e+04 1.79460e+04 2.18883e+02 3.43667e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63711e+04 -2.00647e+03 -2.59992e+05 6.28776e+02 -1.44376e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53357e+04 -8.90405e+04 1.60416e+06 2.96188e+02 -8.72133e+01 Constr. rmsd 3.07029e-06 DD step 44462999 vol min/aver 0.345 load imb.: force 9.3% pme mesh/force 1.088 Step Time 44463000 88926.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58719e+03 2.44413e+04 1.79102e+04 2.03920e+02 3.47475e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61669e+04 -2.57596e+03 -2.59579e+05 5.95476e+02 -1.44776e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55539e+04 -8.92217e+04 1.60429e+06 2.97356e+02 -1.73637e+02 Constr. rmsd 3.05618e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44463999 vol min/aver 0.353! load imb.: force 7.6% pme mesh/force 1.121 Step Time 44464000 88928.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57387e+03 2.39894e+04 1.78465e+04 1.99955e+02 3.46434e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63629e+04 -2.33604e+03 -2.59703e+05 6.51883e+02 -1.44950e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46519e+04 -9.02982e+04 1.60427e+06 2.92529e+02 -4.22008e+02 Constr. rmsd 2.98405e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44464999 vol min/aver 0.352! load imb.: force 10.1% pme mesh/force 1.089 Step Time 44465000 88930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49305e+03 2.40355e+04 1.78085e+04 2.15237e+02 3.45056e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63578e+04 -2.71336e+03 -2.58896e+05 6.35524e+02 -1.44613e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44428e+04 -9.01706e+04 1.60437e+06 2.91409e+02 -3.16704e+02 Constr. rmsd 3.03957e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44465999 vol min/aver 0.329! load imb.: force 12.3% pme mesh/force 1.069 Step Time 44466000 88932.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46216e+03 2.46549e+04 1.78670e+04 1.81653e+02 3.56933e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62290e+04 -2.69099e+03 -2.58876e+05 6.32869e+02 -1.43970e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55729e+04 -8.83972e+04 1.60444e+06 2.97458e+02 3.36293e+02 Constr. rmsd 3.00537e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 44466999 vol min/aver 0.340! load imb.: force 13.0% pme mesh/force 1.076 Step Time 44467000 88934.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45295e+03 2.40193e+04 1.79051e+04 1.82777e+02 3.45638e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62028e+04 -2.61704e+03 -2.58777e+05 6.75225e+02 -1.44500e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47416e+04 -8.97581e+04 1.60445e+06 2.93008e+02 4.39281e+01 Constr. rmsd 2.86238e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44467999 vol min/aver 0.357! load imb.: force 9.0% pme mesh/force 1.088 Step Time 44468000 88936.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43290e+03 2.40534e+04 1.77385e+04 2.17491e+02 3.41331e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63369e+04 -2.39065e+03 -2.59816e+05 6.32582e+02 -1.45382e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53388e+04 -9.00427e+04 1.60460e+06 2.96205e+02 -7.05098e+01 Constr. rmsd 3.03884e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44468999 vol min/aver 0.341! load imb.: force 10.2% pme mesh/force 1.032 Step Time 44469000 88938.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52641e+03 2.43231e+04 1.79458e+04 1.76541e+02 3.48518e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63989e+04 -1.82829e+03 -2.60041e+05 6.08761e+02 -1.44404e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49157e+04 -8.94886e+04 1.60460e+06 2.93941e+02 4.64646e+02 Constr. rmsd 2.91213e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44469999 vol min/aver 0.349! load imb.: force 9.3% pme mesh/force 1.109 Step Time 44470000 88940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43517e+03 2.46629e+04 1.79188e+04 1.48593e+02 3.42359e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63294e+04 -2.35617e+03 -2.59322e+05 6.34177e+02 -1.44125e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54924e+04 -8.86328e+04 1.60456e+06 2.97027e+02 -2.49455e+02 Constr. rmsd 2.98321e-06 DD step 44470999 vol min/aver 0.327 load imb.: force 12.6% pme mesh/force 1.045 Step Time 44471000 88942.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53142e+03 2.48718e+04 1.79445e+04 2.12624e+02 3.50184e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63220e+04 -2.45014e+03 -2.59107e+05 5.91220e+02 -1.43582e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55286e+04 -8.80534e+04 1.60463e+06 2.97221e+02 -2.07897e+02 Constr. rmsd 3.10543e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44471999 vol min/aver 0.318! load imb.: force 14.5% pme mesh/force 1.073 Step Time 44472000 88944.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57109e+03 2.43056e+04 1.79055e+04 1.76333e+02 3.45290e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63701e+04 -2.21699e+03 -2.59232e+05 6.11804e+02 -1.44055e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47910e+04 -8.92643e+04 1.60457e+06 2.93273e+02 1.88477e+02 Constr. rmsd 2.95234e-06 DD step 44472999 vol min/aver 0.342 load imb.: force 11.3% pme mesh/force 1.108 Step Time 44473000 88946.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49136e+03 2.37945e+04 1.78959e+04 2.15371e+02 3.42338e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64973e+04 -2.01165e+03 -2.60182e+05 6.00111e+02 -1.45275e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56113e+04 -8.96641e+04 1.60465e+06 2.97663e+02 3.01364e+01 Constr. rmsd 3.03569e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44473999 vol min/aver 0.334! load imb.: force 12.3% pme mesh/force 1.064 Step Time 44474000 88948.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53890e+03 2.42714e+04 1.78759e+04 1.97431e+02 3.47216e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63229e+04 -2.49863e+03 -2.59621e+05 6.59028e+02 -1.44782e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52202e+04 -8.95619e+04 1.60473e+06 2.95570e+02 -1.70164e+02 Constr. rmsd 2.88564e-06 DD step 44474999 vol min/aver 0.314 load imb.: force 12.8% pme mesh/force 1.096 Step Time 44475000 88950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52984e+03 2.42464e+04 1.80135e+04 1.75977e+02 3.44575e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62730e+04 -2.86937e+03 -2.58927e+05 5.93792e+02 -1.44518e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53354e+04 -8.91827e+04 1.60479e+06 2.96187e+02 2.74010e+02 Constr. rmsd 2.99253e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44475999 vol min/aver 0.324! load imb.: force 7.3% pme mesh/force 1.108 Step Time 44476000 88952.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49619e+03 2.44884e+04 1.78964e+04 1.72222e+02 3.44330e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64553e+04 -3.24604e+03 -2.58126e+05 6.44385e+02 -1.43776e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52860e+04 -8.84899e+04 1.60470e+06 2.95922e+02 -1.04952e+02 Constr. rmsd 3.04906e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44476999 vol min/aver 0.294! load imb.: force 10.0% pme mesh/force 1.068 Step Time 44477000 88954.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53523e+03 2.44648e+04 1.78269e+04 1.98417e+02 3.47457e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64817e+04 -2.34512e+03 -2.59445e+05 6.01106e+02 -1.44207e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51690e+04 -8.90380e+04 1.60478e+06 2.95296e+02 8.10469e+01 Constr. rmsd 2.78781e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44477999 vol min/aver 0.303! load imb.: force 11.9% pme mesh/force 1.095 Step Time 44478000 88956.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47314e+03 2.42548e+04 1.79894e+04 2.20262e+02 3.60001e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65325e+04 -2.65995e+03 -2.58842e+05 5.90436e+02 -1.43841e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56567e+04 -8.81846e+04 1.60471e+06 2.97907e+02 -2.19807e+02 Constr. rmsd 3.05265e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44478999 vol min/aver 0.297! load imb.: force 13.0% pme mesh/force 1.030 Step Time 44479000 88958.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55461e+03 2.44708e+04 1.78391e+04 2.05702e+02 3.42296e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65307e+04 -2.36770e+03 -2.59268e+05 6.19319e+02 -1.43993e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58395e+04 -8.81531e+04 1.60469e+06 2.98885e+02 -1.29256e+02 Constr. rmsd 2.98166e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44479999 vol min/aver 0.306! load imb.: force 11.6% pme mesh/force 1.092 Step Time 44480000 88960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48747e+03 2.48470e+04 1.79002e+04 1.89537e+02 3.49977e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64223e+04 -1.37538e+03 -2.60023e+05 6.29028e+02 -1.43423e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52350e+04 -8.81883e+04 1.60469e+06 2.95649e+02 4.89650e+02 Constr. rmsd 2.94908e-06 DD step 44480999 vol min/aver 0.305 load imb.: force 9.7% pme mesh/force 1.065 Step Time 44481000 88962.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50904e+03 2.44271e+04 1.79477e+04 2.26295e+02 3.44755e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65330e+04 -1.78640e+03 -2.59935e+05 6.37698e+02 -1.43993e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54472e+04 -8.85457e+04 1.60478e+06 2.96785e+02 1.45606e+02 Constr. rmsd 3.07299e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44481999 vol min/aver 0.285! load imb.: force 11.2% pme mesh/force 1.072 Step Time 44482000 88964.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34164e+03 2.42271e+04 1.78622e+04 1.94320e+02 3.47788e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62623e+04 -2.31976e+03 -2.59356e+05 6.14446e+02 -1.44696e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51019e+04 -8.95936e+04 1.60493e+06 2.94937e+02 -1.77768e+02 Constr. rmsd 3.06949e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44482999 vol min/aver 0.293! load imb.: force 7.9% pme mesh/force 1.084 Step Time 44483000 88966.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50317e+03 2.44428e+04 1.79196e+04 1.56577e+02 3.59071e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66191e+04 -2.43644e+03 -2.59709e+05 6.26706e+02 -1.44287e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49490e+04 -8.93380e+04 1.60511e+06 2.94119e+02 4.45074e+02 Constr. rmsd 3.01117e-06 DD step 44483999 vol min/aver 0.314 load imb.: force 10.7% pme mesh/force 1.075 Step Time 44484000 88968.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67409e+03 2.44523e+04 1.78741e+04 2.32981e+02 3.35879e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63800e+04 -1.52929e+03 -2.60402e+05 6.16458e+02 -1.44343e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52160e+04 -8.91271e+04 1.60523e+06 2.95548e+02 2.90901e+02 Constr. rmsd 3.03337e-06 DD step 44484999 vol min/aver 0.321 load imb.: force 9.7% pme mesh/force 1.043 Step Time 44485000 88970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34286e+03 2.42524e+04 1.80493e+04 1.79834e+02 3.48795e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63711e+04 -2.41099e+03 -2.59237e+05 6.26889e+02 -1.44337e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50510e+04 -8.92864e+04 1.60518e+06 2.94665e+02 -3.45662e+00 Constr. rmsd 3.00189e-06 DD step 44485999 vol min/aver 0.333 load imb.: force 9.7% pme mesh/force 1.078 Step Time 44486000 88972.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54653e+03 2.42659e+04 1.77859e+04 1.96196e+02 3.43519e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65001e+04 -2.33538e+03 -2.59611e+05 6.13293e+02 -1.44603e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51383e+04 -8.94644e+04 1.60525e+06 2.95132e+02 3.55436e+02 Constr. rmsd 2.99840e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44486999 vol min/aver 0.340! load imb.: force 9.3% pme mesh/force 1.063 Step Time 44487000 88974.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67704e+03 2.44237e+04 1.78326e+04 1.87309e+02 3.38910e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63930e+04 -2.30555e+03 -2.59074e+05 6.52014e+02 -1.43825e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57259e+04 -8.80993e+04 1.60506e+06 2.98277e+02 -4.91631e+02 Constr. rmsd 2.91558e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44487999 vol min/aver 0.312! load imb.: force 11.7% pme mesh/force 1.081 Step Time 44488000 88976.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51684e+03 2.40566e+04 1.79506e+04 1.93347e+02 3.46376e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65936e+04 -1.64494e+03 -2.60296e+05 6.49256e+02 -1.44517e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48008e+04 -8.97165e+04 1.60506e+06 2.93325e+02 -5.60380e+01 Constr. rmsd 3.00771e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44488999 vol min/aver 0.295! load imb.: force 11.2% pme mesh/force 1.051 Step Time 44489000 88978.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64648e+03 2.38728e+04 1.79271e+04 2.13454e+02 3.51660e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66404e+04 -2.17165e+03 -2.59938e+05 6.23268e+02 -1.44670e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52759e+04 -8.93942e+04 1.60495e+06 2.95868e+02 -6.69914e+01 Constr. rmsd 3.07944e-06 DD step 44489999 vol min/aver 0.314 load imb.: force 11.0% pme mesh/force 1.056 Step Time 44490000 88980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48990e+03 2.41632e+04 1.79381e+04 1.91207e+02 3.58669e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65533e+04 -1.60169e+03 -2.59921e+05 5.89899e+02 -1.44010e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50935e+04 -8.89169e+04 1.60499e+06 2.94892e+02 6.35963e+01 Constr. rmsd 2.95386e-06 DD step 44490999 vol min/aver 0.301 load imb.: force 11.2% pme mesh/force 1.072 Step Time 44491000 88982.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41677e+03 2.37821e+04 1.79077e+04 1.74143e+02 3.40627e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62587e+04 -2.29285e+03 -2.59738e+05 6.06792e+02 -1.45478e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52372e+04 -9.02410e+04 1.60496e+06 2.95661e+02 1.40762e+02 Constr. rmsd 2.97452e-06 DD step 44491999 vol min/aver 0.311 load imb.: force 13.8% pme mesh/force 1.099 Step Time 44492000 88984.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45739e+03 2.40492e+04 1.79540e+04 1.66020e+02 3.37946e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64325e+04 -2.12342e+03 -2.60285e+05 6.50395e+02 -1.45320e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53094e+04 -9.00103e+04 1.60499e+06 2.96048e+02 -5.92551e+02 Constr. rmsd 2.98972e-06 DD step 44492999 vol min/aver 0.290 load imb.: force 15.6% pme mesh/force 1.081 Step Time 44493000 88986.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46628e+03 2.39564e+04 1.79081e+04 2.03149e+02 3.52393e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64067e+04 -2.33758e+03 -2.59093e+05 6.24606e+02 -1.44341e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47099e+04 -8.96311e+04 1.60527e+06 2.92839e+02 8.38396e+01 Constr. rmsd 3.10152e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44493999 vol min/aver 0.290! load imb.: force 9.0% pme mesh/force 1.075 Step Time 44494000 88988.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57193e+03 2.42759e+04 1.79598e+04 1.30355e+02 3.52213e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66752e+04 -1.93030e+03 -2.60182e+05 6.17275e+02 -1.44360e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49514e+04 -8.94083e+04 1.60544e+06 2.94131e+02 5.35309e+01 Constr. rmsd 2.98977e-06 DD step 44494999 vol min/aver 0.318 load imb.: force 8.7% pme mesh/force 1.081 Step Time 44495000 88990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45070e+03 2.42809e+04 1.78554e+04 2.14397e+02 3.40455e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65381e+04 -2.29323e+03 -2.59783e+05 6.45675e+02 -1.44687e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46402e+04 -9.00467e+04 1.60535e+06 2.92466e+02 1.23204e+00 Constr. rmsd 2.92746e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44495999 vol min/aver 0.330! load imb.: force 11.7% pme mesh/force 1.065 Step Time 44496000 88992.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49325e+03 2.44036e+04 1.77006e+04 2.12396e+02 3.43667e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62490e+04 -2.29442e+03 -2.59462e+05 6.02109e+02 -1.44659e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47990e+04 -8.98596e+04 1.60554e+06 2.93316e+02 2.05354e+02 Constr. rmsd 2.97176e-06 DD step 44496999 vol min/aver 0.339 load imb.: force 7.5% pme mesh/force 1.087 Step Time 44497000 88994.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70748e+03 2.43531e+04 1.78977e+04 1.80523e+02 3.46554e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66816e+04 -2.38922e+03 -2.59603e+05 6.24130e+02 -1.44083e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56792e+04 -8.84033e+04 1.60558e+06 2.98027e+02 -4.04026e+01 Constr. rmsd 3.08508e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44497999 vol min/aver 0.333! load imb.: force 12.3% pme mesh/force 1.086 Step Time 44498000 88996.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58630e+03 2.40263e+04 1.78829e+04 1.70525e+02 3.57539e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65566e+04 -2.16571e+03 -2.59066e+05 6.41271e+02 -1.43792e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57387e+04 -8.80534e+04 1.60555e+06 2.98346e+02 -1.48613e+00 Constr. rmsd 3.15968e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44498999 vol min/aver 0.368! load imb.: force 9.4% pme mesh/force 1.106 Step Time 44499000 88998.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46354e+03 2.43875e+04 1.78546e+04 1.91814e+02 3.45665e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63807e+04 -2.08357e+03 -2.59320e+05 5.79372e+02 -1.44090e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54645e+04 -8.86250e+04 1.60564e+06 2.96878e+02 -1.74575e+02 Constr. rmsd 3.04582e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44499999 vol min/aver 0.344! load imb.: force 11.9% pme mesh/force 1.049 Step Time 44500000 89000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50020e+03 2.41008e+04 1.79921e+04 1.78256e+02 3.60044e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62658e+04 -2.29966e+03 -2.59596e+05 6.54929e+02 -1.44603e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53942e+04 -8.92085e+04 1.60553e+06 2.96501e+02 -4.19620e+02 Constr. rmsd 3.05790e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 44500999 vol min/aver 0.326! load imb.: force 11.1% pme mesh/force 1.067 Step Time 44501000 89002.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56379e+03 2.38868e+04 1.79542e+04 2.01061e+02 3.49783e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64584e+04 -2.64986e+03 -2.59012e+05 6.20494e+02 -1.44479e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57801e+04 -8.86993e+04 1.60559e+06 2.98567e+02 -1.58559e+02 Constr. rmsd 2.92738e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 44501999 vol min/aver 0.323! load imb.: force 9.6% pme mesh/force 1.066 Step Time 44502000 89004.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48583e+03 2.42586e+04 1.80130e+04 2.08323e+02 3.52346e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62089e+04 -1.15240e+03 -2.60382e+05 5.96462e+02 -1.44240e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56358e+04 -8.86038e+04 1.60561e+06 2.97795e+02 4.39514e+02 Constr. rmsd 3.01175e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 44502999 vol min/aver 0.301! load imb.: force 10.6% pme mesh/force 1.083 Step Time 44503000 89006.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52800e+03 2.44581e+04 1.78553e+04 1.82446e+02 3.38018e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60275e+04 -2.21940e+03 -2.58265e+05 6.53138e+02 -1.43400e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54780e+04 -8.79216e+04 1.60557e+06 2.96950e+02 -3.31174e+01 Constr. rmsd 2.98566e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44503999 vol min/aver 0.312! load imb.: force 10.8% pme mesh/force 1.053 Step Time 44504000 89008.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44184e+03 2.44640e+04 1.80806e+04 1.92313e+02 3.48884e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64955e+04 -2.41047e+03 -2.59136e+05 6.27079e+02 -1.43756e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57496e+04 -8.80062e+04 1.60552e+06 2.98404e+02 -2.65074e+02 Constr. rmsd 3.06300e-06 DD step 44504999 vol min/aver 0.321 load imb.: force 14.4% pme mesh/force 1.109 Step Time 44505000 89010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55788e+03 2.40813e+04 1.80441e+04 1.80454e+02 3.44469e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61753e+04 -1.83606e+03 -2.59120e+05 6.25137e+02 -1.43847e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55443e+04 -8.83027e+04 1.60546e+06 2.97305e+02 -2.35529e+02 Constr. rmsd 2.96324e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44505999 vol min/aver 0.308! load imb.: force 11.7% pme mesh/force 1.098 Step Time 44506000 89012.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54146e+03 2.43788e+04 1.78150e+04 2.24365e+02 3.43586e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61939e+04 -1.90243e+03 -2.58820e+05 6.11117e+02 -1.43522e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46547e+04 -8.88674e+04 1.60558e+06 2.92543e+02 2.54527e+01 Constr. rmsd 2.92743e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44506999 vol min/aver 0.313! load imb.: force 10.7% pme mesh/force 1.082 Step Time 44507000 89014.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58957e+03 2.38961e+04 1.77124e+04 1.99623e+02 3.25064e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61265e+04 -2.66775e+03 -2.58285e+05 6.08745e+02 -1.44569e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56630e+04 -8.89060e+04 1.60557e+06 2.97940e+02 -3.84777e+02 Constr. rmsd 3.15823e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44507999 vol min/aver 0.310! load imb.: force 14.1% pme mesh/force 1.108 Step Time 44508000 89016.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54531e+03 2.43489e+04 1.78983e+04 1.79297e+02 3.51698e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64265e+04 -2.08528e+03 -2.59117e+05 6.38334e+02 -1.43649e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56333e+04 -8.80155e+04 1.60568e+06 2.97782e+02 7.73068e+01 Constr. rmsd 3.12452e-06 DD step 44508999 vol min/aver 0.289 load imb.: force 11.0% pme mesh/force 1.070 Step Time 44509000 89018.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48603e+03 2.47403e+04 1.78962e+04 1.85791e+02 3.39313e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61997e+04 -2.37185e+03 -2.58183e+05 5.97216e+02 -1.43056e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49271e+04 -8.81290e+04 1.60568e+06 2.94001e+02 -9.82885e-01 Constr. rmsd 3.00318e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44509999 vol min/aver 0.302! load imb.: force 12.3% pme mesh/force 1.075 Step Time 44510000 89020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67067e+03 2.42725e+04 1.78520e+04 1.99496e+02 3.47931e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63483e+04 -2.00922e+03 -2.59242e+05 6.23592e+02 -1.43806e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49572e+04 -8.88484e+04 1.60569e+06 2.94163e+02 -1.11226e+02 Constr. rmsd 3.05276e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44510999 vol min/aver 0.299! load imb.: force 10.2% pme mesh/force 1.056 Step Time 44511000 89022.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50563e+03 2.43945e+04 1.78584e+04 1.61181e+02 3.43571e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64697e+04 -1.54241e+03 -2.59975e+05 6.02957e+02 -1.44089e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54774e+04 -8.86116e+04 1.60585e+06 2.96947e+02 2.71058e+02 Constr. rmsd 2.94690e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44511999 vol min/aver 0.300! load imb.: force 8.9% pme mesh/force 1.087 Step Time 44512000 89024.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50693e+03 2.43530e+04 1.79999e+04 1.79312e+02 3.43664e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64042e+04 -2.63495e+03 -2.58376e+05 6.02629e+02 -1.43529e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49504e+04 -8.85782e+04 1.60591e+06 2.94126e+02 -3.02874e+02 Constr. rmsd 2.82618e-06 DD step 44512999 vol min/aver 0.293 load imb.: force 14.5% pme mesh/force 1.053 Step Time 44513000 89026.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36934e+03 2.46322e+04 1.78702e+04 1.80628e+02 3.44360e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63824e+04 -1.77052e+03 -2.59771e+05 5.87715e+02 -1.44075e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50058e+04 -8.90693e+04 1.60610e+06 2.94423e+02 1.09296e+02 Constr. rmsd 2.91418e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44513999 vol min/aver 0.301! load imb.: force 14.9% pme mesh/force 1.079 Step Time 44514000 89028.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46268e+03 2.41888e+04 1.79550e+04 1.84238e+02 3.44998e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65039e+04 -1.87733e+03 -2.59504e+05 5.76140e+02 -1.44061e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53300e+04 -8.87305e+04 1.60605e+06 2.96158e+02 4.26534e+02 Constr. rmsd 2.87222e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44514999 vol min/aver 0.308! load imb.: force 9.8% pme mesh/force 1.070 Step Time 44515000 89030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32209e+03 2.41547e+04 1.78652e+04 2.27827e+02 3.41033e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61976e+04 -2.48730e+03 -2.59228e+05 6.19016e+02 -1.44918e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62085e+04 -8.87100e+04 1.60598e+06 3.00860e+02 -7.48142e+01 Constr. rmsd 3.07143e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44515999 vol min/aver 0.314! load imb.: force 11.5% pme mesh/force 1.109 Step Time 44516000 89032.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48816e+03 2.45694e+04 1.79004e+04 1.72234e+02 3.50512e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66076e+04 -3.29058e+03 -2.57671e+05 6.37172e+02 -1.43081e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52215e+04 -8.78599e+04 1.60596e+06 2.95577e+02 -1.77171e+02 Constr. rmsd 3.14952e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44516999 vol min/aver 0.300! load imb.: force 13.3% pme mesh/force 1.068 Step Time 44517000 89034.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65013e+03 2.46640e+04 1.80181e+04 1.63352e+02 3.44575e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66289e+04 -2.49019e+03 -2.58159e+05 6.37675e+02 -1.42441e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61065e+04 -8.63349e+04 1.60605e+06 3.00314e+02 -2.59803e+02 Constr. rmsd 2.99128e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44517999 vol min/aver 0.304! load imb.: force 9.7% pme mesh/force 1.043 Step Time 44518000 89036.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60307e+03 2.45100e+04 1.79977e+04 1.99896e+02 3.46138e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63014e+04 -2.65425e+03 -2.58034e+05 6.05662e+02 -1.43010e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59373e+04 -8.70722e+04 1.60601e+06 2.99409e+02 -2.35780e+02 Constr. rmsd 3.05028e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44518999 vol min/aver 0.318! load imb.: force 15.1% pme mesh/force 1.071 Step Time 44519000 89038.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53036e+03 2.41240e+04 1.78640e+04 1.81362e+02 3.47488e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64945e+04 -1.67191e+03 -2.59853e+05 6.06523e+02 -1.44250e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54093e+04 -8.88405e+04 1.60616e+06 2.96582e+02 1.19882e+02 Constr. rmsd 2.93711e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44519999 vol min/aver 0.306! load imb.: force 11.5% pme mesh/force 1.068 Step Time 44520000 89040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68019e+03 2.43300e+04 1.78547e+04 1.73784e+02 3.31834e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61061e+04 -2.12237e+03 -2.59460e+05 5.92256e+02 -1.44527e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56048e+04 -8.89226e+04 1.60623e+06 2.97629e+02 -2.87961e+02 Constr. rmsd 3.04878e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44520999 vol min/aver 0.316! load imb.: force 9.9% pme mesh/force 1.067 Step Time 44521000 89042.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47392e+03 2.43819e+04 1.80719e+04 1.83361e+02 3.53655e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64512e+04 -2.34182e+03 -2.58786e+05 6.00190e+02 -1.43429e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54318e+04 -8.79970e+04 1.60625e+06 2.96703e+02 -2.93996e+02 Constr. rmsd 3.06290e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44521999 vol min/aver 0.312! load imb.: force 11.8% pme mesh/force 1.036 Step Time 44522000 89044.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37719e+03 2.44510e+04 1.79198e+04 1.59057e+02 3.43362e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62202e+04 -2.66268e+03 -2.58893e+05 6.38945e+02 -1.44356e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55190e+04 -8.88373e+04 1.60651e+06 2.97170e+02 -6.65957e+01 Constr. rmsd 2.98653e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44522999 vol min/aver 0.312! load imb.: force 9.6% pme mesh/force 1.065 Step Time 44523000 89046.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40270e+03 2.43487e+04 1.79801e+04 1.64417e+02 3.35061e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61775e+04 -2.71221e+03 -2.58888e+05 5.89131e+02 -1.44587e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51084e+04 -8.94788e+04 1.60672e+06 2.94972e+02 -3.77251e+02 Constr. rmsd 2.92739e-06 DD step 44523999 vol min/aver 0.301 load imb.: force 11.2% pme mesh/force 1.045 Step Time 44524000 89048.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32187e+03 2.44659e+04 1.80746e+04 1.92608e+02 3.42631e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60741e+04 -2.24969e+03 -2.59513e+05 6.10621e+02 -1.44597e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53271e+04 -8.92697e+04 1.60670e+06 2.96142e+02 3.18735e+02 Constr. rmsd 2.92905e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44524999 vol min/aver 0.317! load imb.: force 10.0% pme mesh/force 1.082 Step Time 44525000 89050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44886e+03 2.41781e+04 1.78892e+04 1.59953e+02 3.45388e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64925e+04 -2.55196e+03 -2.59871e+05 6.26840e+02 -1.45174e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55528e+04 -8.96209e+04 1.60669e+06 2.97351e+02 -2.37822e+02 Constr. rmsd 2.98441e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44525999 vol min/aver 0.313! load imb.: force 12.0% pme mesh/force 1.057 Step Time 44526000 89052.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40600e+03 2.40757e+04 1.78473e+04 1.63439e+02 3.43563e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62911e+04 -2.20202e+03 -2.58840e+05 5.78143e+02 -1.44245e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51401e+04 -8.91048e+04 1.60655e+06 2.95142e+02 -4.61168e+00 Constr. rmsd 3.17684e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44526999 vol min/aver 0.317! load imb.: force 10.3% pme mesh/force 1.045 Step Time 44527000 89054.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42428e+03 2.40581e+04 1.78797e+04 1.55953e+02 3.39524e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64843e+04 -2.60937e+03 -2.58930e+05 5.91329e+02 -1.44550e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55631e+04 -8.89870e+04 1.60652e+06 2.97406e+02 -1.77823e+02 Constr. rmsd 3.08805e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44527999 vol min/aver 0.316! load imb.: force 11.9% pme mesh/force 1.078 Step Time 44528000 89056.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49953e+03 2.44018e+04 1.79275e+04 1.71847e+02 3.37279e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65461e+04 -1.99289e+03 -2.59764e+05 6.20002e+02 -1.44217e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52720e+04 -8.89452e+04 1.60652e+06 2.95848e+02 4.99682e+01 Constr. rmsd 2.93942e-06 DD step 44528999 vol min/aver 0.316 load imb.: force 9.6% pme mesh/force 1.072 Step Time 44529000 89058.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48639e+03 2.45595e+04 1.78440e+04 2.21983e+02 3.41104e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61619e+04 -2.48331e+03 -2.58909e+05 5.89080e+02 -1.44118e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46949e+04 -8.94234e+04 1.60662e+06 2.92759e+02 -2.41796e+02 Constr. rmsd 3.03646e-06 DD step 44529999 vol min/aver 0.316 load imb.: force 12.6% pme mesh/force 1.080 Step Time 44530000 89060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45248e+03 2.45047e+04 1.79570e+04 2.00804e+02 3.44206e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64190e+04 -2.13225e+03 -2.58901e+05 6.12790e+02 -1.43444e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55943e+04 -8.78498e+04 1.60663e+06 2.97573e+02 3.52485e+02 Constr. rmsd 3.03154e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44530999 vol min/aver 0.299! load imb.: force 9.1% pme mesh/force 1.077 Step Time 44531000 89062.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60041e+03 2.40386e+04 1.78819e+04 2.18683e+02 3.48818e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67230e+04 -2.36051e+03 -2.59431e+05 6.08636e+02 -1.44232e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54813e+04 -8.87504e+04 1.60667e+06 2.96968e+02 9.15453e+01 Constr. rmsd 2.93415e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44531999 vol min/aver 0.295! load imb.: force 14.5% pme mesh/force 1.058 Step Time 44532000 89064.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36330e+03 2.41401e+04 1.78296e+04 2.18353e+02 3.43162e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65636e+04 -2.24135e+03 -2.60077e+05 6.31962e+02 -1.45140e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55323e+04 -8.96073e+04 1.60667e+06 2.97241e+02 -2.14011e+02 Constr. rmsd 3.00652e-06 DD step 44532999 vol min/aver 0.312 load imb.: force 8.3% pme mesh/force 1.078 Step Time 44533000 89066.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39222e+03 2.41208e+04 1.77755e+04 1.57165e+02 3.49408e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66980e+04 -1.86267e+03 -2.60462e+05 5.86926e+02 -1.45100e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60147e+04 -8.90851e+04 1.60681e+06 2.99823e+02 3.94124e+02 Constr. rmsd 2.94546e-06 DD step 44533999 vol min/aver 0.340 load imb.: force 15.0% pme mesh/force 1.051 Step Time 44534000 89068.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45091e+03 2.42569e+04 1.77974e+04 1.82441e+02 3.37893e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65352e+04 -2.29610e+03 -2.59788e+05 6.08982e+02 -1.44874e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48052e+04 -9.00685e+04 1.60699e+06 2.93349e+02 2.99699e+01 Constr. rmsd 2.91103e-06 DD step 44534999 vol min/aver 0.314 load imb.: force 10.4% pme mesh/force 1.082 Step Time 44535000 89070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66720e+03 2.40809e+04 1.77856e+04 1.79077e+02 3.37805e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64817e+04 -2.46093e+03 -2.59086e+05 6.18863e+02 -1.44355e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46754e+04 -8.96800e+04 1.60700e+06 2.92654e+02 -8.94174e+01 Constr. rmsd 3.08212e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44535999 vol min/aver 0.335! load imb.: force 11.1% pme mesh/force 1.055 Step Time 44536000 89072.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44146e+03 2.43411e+04 1.77395e+04 2.24764e+02 3.47890e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64514e+04 -2.68284e+03 -2.58850e+05 6.10662e+02 -1.44245e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54385e+04 -8.88068e+04 1.60696e+06 2.96739e+02 -3.07356e+02 Constr. rmsd 3.11116e-06 DD step 44536999 vol min/aver 0.319 load imb.: force 9.3% pme mesh/force 1.106 Step Time 44537000 89074.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56365e+03 2.45886e+04 1.79011e+04 2.09687e+02 3.46834e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65328e+04 -1.71948e+03 -2.59377e+05 6.21521e+02 -1.43211e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53937e+04 -8.78171e+04 1.60701e+06 2.96499e+02 -3.72574e+02 Constr. rmsd 3.07775e-06 DD step 44537999 vol min/aver 0.331 load imb.: force 12.2% pme mesh/force 1.108 Step Time 44538000 89076.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48647e+03 2.45380e+04 1.79396e+04 1.84068e+02 3.42262e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64902e+04 -1.94216e+03 -2.59889e+05 6.08550e+02 -1.44161e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48921e+04 -8.92690e+04 1.60706e+06 2.93814e+02 -2.50017e+02 Constr. rmsd 2.91021e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44538999 vol min/aver 0.332! load imb.: force 9.0% pme mesh/force 1.086 Step Time 44539000 89078.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52069e+03 2.40948e+04 1.78096e+04 1.97719e+02 3.37957e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64122e+04 -2.26360e+03 -2.59117e+05 6.69160e+02 -1.44297e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55891e+04 -8.87077e+04 1.60710e+06 2.97545e+02 -2.24393e+02 Constr. rmsd 3.05413e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44539999 vol min/aver 0.337! load imb.: force 10.4% pme mesh/force 1.150 Step Time 44540000 89080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44459e+03 2.40831e+04 1.77233e+04 1.95180e+02 3.41502e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64135e+04 -2.11598e+03 -2.60008e+05 5.78042e+02 -1.45271e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54732e+04 -8.97981e+04 1.60702e+06 2.96924e+02 7.20518e+01 Constr. rmsd 3.01595e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44540999 vol min/aver 0.295! load imb.: force 10.6% pme mesh/force 1.085 Step Time 44541000 89082.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42583e+03 2.41055e+04 1.77550e+04 2.12945e+02 3.36136e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65745e+04 -2.22451e+03 -2.59954e+05 6.14981e+02 -1.45128e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52133e+04 -8.99146e+04 1.60714e+06 2.95533e+02 -3.95223e+02 Constr. rmsd 3.03359e-06 DD step 44541999 vol min/aver 0.328 load imb.: force 8.6% pme mesh/force 1.102 Step Time 44542000 89084.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49768e+03 2.45700e+04 1.79901e+04 1.88299e+02 3.37639e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63981e+04 -2.55625e+03 -2.59636e+05 6.42119e+02 -1.44530e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59508e+04 -8.85789e+04 1.60711e+06 2.99481e+02 -2.45471e+02 Constr. rmsd 3.00360e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44542999 vol min/aver 0.296! load imb.: force 10.4% pme mesh/force 1.062 Step Time 44543000 89086.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44720e+03 2.41483e+04 1.80155e+04 1.65598e+02 3.43142e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66195e+04 -2.06274e+03 -2.60031e+05 5.79001e+02 -1.44688e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55453e+04 -8.91423e+04 1.60728e+06 2.97310e+02 3.06094e+02 Constr. rmsd 2.92654e-06 DD step 44543999 vol min/aver 0.298 load imb.: force 12.4% pme mesh/force 1.085 Step Time 44544000 89088.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39813e+03 2.43476e+04 1.80081e+04 2.08126e+02 3.39892e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65555e+04 -2.12016e+03 -2.59345e+05 5.96038e+02 -1.43953e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47358e+04 -8.92169e+04 1.60729e+06 2.92978e+02 5.32099e+01 Constr. rmsd 2.91152e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44544999 vol min/aver 0.312! load imb.: force 11.6% pme mesh/force 1.077 Step Time 44545000 89090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46702e+03 2.45115e+04 1.80631e+04 1.74251e+02 3.54870e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64412e+04 -2.19554e+03 -2.58927e+05 5.92654e+02 -1.43324e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49064e+04 -8.84175e+04 1.60724e+06 2.93891e+02 -1.59008e+02 Constr. rmsd 3.02829e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44545999 vol min/aver 0.338! load imb.: force 10.5% pme mesh/force 1.106 Step Time 44546000 89092.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42990e+03 2.44210e+04 1.80375e+04 1.76634e+02 3.41497e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64589e+04 -2.91661e+03 -2.58282e+05 6.17742e+02 -1.43642e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54053e+04 -8.82363e+04 1.60726e+06 2.96561e+02 5.43595e+01 Constr. rmsd 2.97042e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44546999 vol min/aver 0.319! load imb.: force 10.3% pme mesh/force 1.105 Step Time 44547000 89094.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66783e+03 2.37928e+04 1.79357e+04 1.94252e+02 3.54503e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66571e+04 -2.66423e+03 -2.58709e+05 6.16348e+02 -1.43964e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55108e+04 -8.84535e+04 1.60716e+06 2.97126e+02 -1.76037e+02 Constr. rmsd 2.96430e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44547999 vol min/aver 0.331! load imb.: force 11.3% pme mesh/force 1.080 Step Time 44548000 89096.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66553e+03 2.43589e+04 1.79213e+04 1.83795e+02 3.44747e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64965e+04 -2.16570e+03 -2.59419e+05 6.25911e+02 -1.43885e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52208e+04 -8.86642e+04 1.60731e+06 2.95574e+02 -2.22701e+02 Constr. rmsd 2.86381e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44548999 vol min/aver 0.333! load imb.: force 9.6% pme mesh/force 1.122 Step Time 44549000 89098.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55794e+03 2.41756e+04 1.77713e+04 1.90616e+02 3.47831e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64676e+04 -2.59742e+03 -2.58478e+05 6.36203e+02 -1.43797e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55991e+04 -8.81983e+04 1.60728e+06 2.97598e+02 -1.40624e+02 Constr. rmsd 3.02064e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44549999 vol min/aver 0.349! load imb.: force 9.6% pme mesh/force 1.125 Step Time 44550000 89100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45028e+03 2.47441e+04 1.78335e+04 1.80735e+02 3.35760e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63264e+04 -2.53485e+03 -2.58318e+05 6.11099e+02 -1.43349e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57812e+04 -8.75675e+04 1.60728e+06 2.98573e+02 2.84228e+01 Constr. rmsd 2.93157e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44550999 vol min/aver 0.309! load imb.: force 12.0% pme mesh/force 1.059 Step Time 44551000 89102.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39840e+03 2.45891e+04 1.79719e+04 1.81608e+02 3.41389e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64171e+04 -1.60686e+03 -2.59287e+05 6.36618e+02 -1.43285e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52486e+04 -8.80368e+04 1.60723e+06 2.95722e+02 1.19907e+02 Constr. rmsd 2.89966e-06 DD step 44551999 vol min/aver 0.309 load imb.: force 10.9% pme mesh/force 1.040 Step Time 44552000 89104.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57667e+03 2.44524e+04 1.77950e+04 1.56571e+02 3.42491e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62024e+04 -2.08978e+03 -2.58344e+05 5.78827e+02 -1.43247e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55665e+04 -8.76808e+04 1.60732e+06 2.97424e+02 -3.50637e+01 Constr. rmsd 2.89380e-06 DD step 44552999 vol min/aver 0.310 load imb.: force 12.6% pme mesh/force 1.072 Step Time 44553000 89106.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36254e+03 2.43196e+04 1.80014e+04 1.52721e+02 3.47756e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63156e+04 -2.32120e+03 -2.58510e+05 5.91892e+02 -1.43610e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53816e+04 -8.82284e+04 1.60750e+06 2.96434e+02 -1.67875e+02 Constr. rmsd 2.98754e-06 DD step 44553999 vol min/aver 0.314 load imb.: force 9.8% pme mesh/force 1.087 Step Time 44554000 89108.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45439e+03 2.42733e+04 1.78626e+04 1.94531e+02 3.39593e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62598e+04 -2.32469e+03 -2.58739e+05 6.03694e+02 -1.44020e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54403e+04 -8.85796e+04 1.60748e+06 2.96749e+02 -1.93761e+02 Constr. rmsd 3.03323e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44554999 vol min/aver 0.315! load imb.: force 9.6% pme mesh/force 1.071 Step Time 44555000 89110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48448e+03 2.43771e+04 1.78656e+04 1.37810e+02 3.41353e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63222e+04 -2.70624e+03 -2.58651e+05 6.02083e+02 -1.44154e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54811e+04 -8.86731e+04 1.60757e+06 2.96967e+02 -3.05145e+02 Constr. rmsd 3.02332e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44555999 vol min/aver 0.329! load imb.: force 13.0% pme mesh/force 1.091 Step Time 44556000 89112.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51530e+03 2.40120e+04 1.78893e+04 1.68315e+02 3.34210e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61537e+04 -2.69029e+03 -2.58912e+05 6.02945e+02 -1.44919e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48822e+04 -9.00366e+04 1.60763e+06 2.93761e+02 -5.30032e+02 Constr. rmsd 3.12599e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44556999 vol min/aver 0.349! load imb.: force 10.1% pme mesh/force 1.086 Step Time 44557000 89114.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45730e+03 2.43935e+04 1.77381e+04 1.80524e+02 3.47890e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63331e+04 -2.16077e+03 -2.59774e+05 6.03651e+02 -1.44750e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45105e+04 -9.02392e+04 1.60783e+06 2.91771e+02 9.71154e+01 Constr. rmsd 2.93258e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44557999 vol min/aver 0.358! load imb.: force 8.9% pme mesh/force 1.091 Step Time 44558000 89116.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45953e+03 2.43238e+04 1.76797e+04 1.49176e+02 3.50295e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63141e+04 -2.66479e+03 -2.58475e+05 6.21277e+02 -1.44090e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53370e+04 -8.87527e+04 1.60761e+06 2.96195e+02 2.50297e+02 Constr. rmsd 3.06243e-06 DD step 44558999 vol min/aver 0.339 load imb.: force 11.4% pme mesh/force 1.030 Step Time 44559000 89118.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.75073e+03 2.43140e+04 1.76927e+04 1.70297e+02 3.39331e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66157e+04 -2.36105e+03 -2.59108e+05 5.81478e+02 -1.43951e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53184e+04 -8.86329e+04 1.60773e+06 2.96096e+02 -9.82179e+01 Constr. rmsd 2.96634e-06 DD step 44559999 vol min/aver 0.324 load imb.: force 11.8% pme mesh/force 1.064 Step Time 44560000 89120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49635e+03 2.41009e+04 1.78995e+04 1.93727e+02 3.52656e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64366e+04 -2.32480e+03 -2.59659e+05 6.51216e+02 -1.44679e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48236e+04 -8.98555e+04 1.60788e+06 2.93448e+02 3.73474e+02 Constr. rmsd 2.94328e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44560999 vol min/aver 0.329! load imb.: force 12.6% pme mesh/force 1.072 Step Time 44561000 89122.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45670e+03 2.44567e+04 1.77230e+04 2.09264e+02 3.52347e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66055e+04 -2.46445e+03 -2.59600e+05 5.85513e+02 -1.44504e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55269e+04 -8.89773e+04 1.60805e+06 2.97212e+02 3.68254e+02 Constr. rmsd 3.04977e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44561999 vol min/aver 0.336! load imb.: force 12.1% pme mesh/force 1.113 Step Time 44562000 89124.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56593e+03 2.45440e+04 1.78351e+04 1.87368e+02 3.50158e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65401e+04 -2.05523e+03 -2.59417e+05 5.86422e+02 -1.43712e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52059e+04 -8.85061e+04 1.60797e+06 2.95494e+02 3.72144e+02 Constr. rmsd 2.99957e-06 DD step 44562999 vol min/aver 0.304 load imb.: force 10.9% pme mesh/force 1.085 Step Time 44563000 89126.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54993e+03 2.43044e+04 1.78037e+04 1.79779e+02 3.52761e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63351e+04 -2.40104e+03 -2.59455e+05 6.09370e+02 -1.44546e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52929e+04 -8.92535e+04 1.60803e+06 2.95959e+02 9.66524e+01 Constr. rmsd 3.01552e-06 DD step 44563999 vol min/aver 0.311 load imb.: force 9.4% pme mesh/force 1.060 Step Time 44564000 89128.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55497e+03 2.46015e+04 1.78209e+04 1.62568e+02 3.32816e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63661e+04 -2.33623e+03 -2.59145e+05 6.39490e+02 -1.44008e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51934e+04 -8.88144e+04 1.60805e+06 2.95427e+02 2.68861e+02 Constr. rmsd 3.13251e-06 DD step 44564999 vol min/aver 0.297 load imb.: force 12.7% pme mesh/force 1.067 Step Time 44565000 89130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50607e+03 2.42933e+04 1.78809e+04 1.57194e+02 3.42255e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62187e+04 -2.82253e+03 -2.59245e+05 5.99250e+02 -1.44990e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43045e+04 -9.06851e+04 1.60801e+06 2.90669e+02 4.26448e+02 Constr. rmsd 2.98210e-06 DD step 44565999 vol min/aver 0.291 load imb.: force 9.1% pme mesh/force 1.097 Step Time 44566000 89132.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44048e+03 2.41358e+04 1.79665e+04 1.68298e+02 3.51509e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63377e+04 -1.74610e+03 -2.60238e+05 5.73577e+02 -1.44847e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48837e+04 -8.99634e+04 1.60807e+06 2.93769e+02 2.63844e+02 Constr. rmsd 3.02372e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 44566999 vol min/aver 0.294! load imb.: force 8.6% pme mesh/force 1.093 Step Time 44567000 89134.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52472e+03 2.44744e+04 1.80015e+04 1.70751e+02 3.37947e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64318e+04 -2.25845e+03 -2.59298e+05 5.62366e+02 -1.44012e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50885e+04 -8.89232e+04 1.60804e+06 2.94865e+02 4.17135e+02 Constr. rmsd 2.98215e-06 DD step 44567999 vol min/aver 0.304 load imb.: force 14.5% pme mesh/force 1.080 Step Time 44568000 89136.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45994e+03 2.44985e+04 1.79266e+04 1.87415e+02 3.47979e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63918e+04 -2.74580e+03 -2.58885e+05 6.25264e+02 -1.44061e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53260e+04 -8.87353e+04 1.60816e+06 2.96137e+02 -1.56131e+02 Constr. rmsd 2.86598e-06 DD step 44568999 vol min/aver 0.306 load imb.: force 9.6% pme mesh/force 1.107 Step Time 44569000 89138.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52259e+03 2.43055e+04 1.78252e+04 1.79266e+02 3.33725e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62191e+04 -2.62611e+03 -2.58805e+05 6.19104e+02 -1.44423e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49391e+04 -8.94841e+04 1.60831e+06 2.94066e+02 1.34939e+00 Constr. rmsd 2.97137e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44569999 vol min/aver 0.315! load imb.: force 9.3% pme mesh/force 1.095 Step Time 44570000 89140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45365e+03 2.43120e+04 1.76892e+04 1.63512e+02 3.39409e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62134e+04 -2.58415e+03 -2.58767e+05 6.42123e+02 -1.44483e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57414e+04 -8.87419e+04 1.60817e+06 2.98360e+02 2.07067e+02 Constr. rmsd 3.04296e-06 DD step 44570999 vol min/aver 0.331 load imb.: force 10.3% pme mesh/force 1.109 Step Time 44571000 89142.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47268e+03 2.46388e+04 1.77255e+04 1.75509e+02 3.44295e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61067e+04 -2.35311e+03 -2.59179e+05 6.37855e+02 -1.44332e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59174e+04 -8.84148e+04 1.60828e+06 2.99302e+02 2.57372e+02 Constr. rmsd 3.10189e-06 DD step 44571999 vol min/aver 0.335 load imb.: force 14.6% pme mesh/force 1.069 Step Time 44572000 89144.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62043e+03 2.46247e+04 1.78986e+04 1.66264e+02 3.41625e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61590e+04 -3.00034e+03 -2.58319e+05 5.93131e+02 -1.43841e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56571e+04 -8.81840e+04 1.60832e+06 2.97909e+02 -3.46897e+01 Constr. rmsd 2.97075e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44572999 vol min/aver 0.349! load imb.: force 12.3% pme mesh/force 1.087 Step Time 44573000 89146.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49700e+03 2.45344e+04 1.78605e+04 2.02493e+02 3.44428e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61014e+04 -2.42284e+03 -2.58542e+05 6.12860e+02 -1.43712e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59470e+04 -8.77652e+04 1.60823e+06 2.99461e+02 1.12586e+02 Constr. rmsd 2.96873e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44573999 vol min/aver 0.336! load imb.: force 10.8% pme mesh/force 1.094 Step Time 44574000 89148.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61447e+03 2.44245e+04 1.77236e+04 1.90755e+02 3.42521e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63655e+04 -2.41591e+03 -2.58964e+05 6.03824e+02 -1.44032e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53585e+04 -8.86734e+04 1.60832e+06 2.96310e+02 -2.96844e+02 Constr. rmsd 3.01197e-06 DD step 44574999 vol min/aver 0.351 load imb.: force 10.5% pme mesh/force 1.057 Step Time 44575000 89150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51796e+03 2.45762e+04 1.78912e+04 1.74956e+02 3.41722e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62464e+04 -3.02605e+03 -2.58032e+05 6.13216e+02 -1.43620e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52331e+04 -8.83873e+04 1.60837e+06 2.95639e+02 -3.75306e+01 Constr. rmsd 3.08374e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44575999 vol min/aver 0.344! load imb.: force 10.4% pme mesh/force 1.065 Step Time 44576000 89152.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62459e+03 2.39267e+04 1.79966e+04 1.98288e+02 3.41460e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62144e+04 -1.89784e+03 -2.59934e+05 5.82054e+02 -1.44874e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58626e+04 -8.90116e+04 1.60848e+06 2.99009e+02 -1.66459e+02 Constr. rmsd 3.00649e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44576999 vol min/aver 0.348! load imb.: force 8.8% pme mesh/force 1.063 Step Time 44577000 89154.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54303e+03 2.42550e+04 1.79139e+04 1.61977e+02 3.49873e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61839e+04 -2.62435e+03 -2.58934e+05 6.10177e+02 -1.44391e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52885e+04 -8.91028e+04 1.60854e+06 2.95936e+02 -3.90282e+02 Constr. rmsd 2.96436e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44577999 vol min/aver 0.345! load imb.: force 9.7% pme mesh/force 1.058 Step Time 44578000 89156.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31675e+03 2.43128e+04 1.77005e+04 1.82254e+02 3.37206e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63309e+04 -2.47945e+03 -2.58722e+05 5.58079e+02 -1.44428e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56006e+04 -8.88275e+04 1.60853e+06 2.97606e+02 -3.53280e+01 Constr. rmsd 3.14322e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44578999 vol min/aver 0.331! load imb.: force 9.6% pme mesh/force 1.077 Step Time 44579000 89158.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46819e+03 2.43239e+04 1.78976e+04 1.51864e+02 3.53262e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63911e+04 -2.29277e+03 -2.58644e+05 5.90444e+02 -1.43581e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53295e+04 -8.82520e+04 1.60854e+06 2.96155e+02 3.77182e+02 Constr. rmsd 3.03072e-06 DD step 44579999 vol min/aver 0.336 load imb.: force 8.8% pme mesh/force 1.077 Step Time 44580000 89160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56882e+03 2.47210e+04 1.78388e+04 1.92730e+02 3.37021e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63243e+04 -1.78533e+03 -2.59624e+05 5.94013e+02 -1.43800e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53456e+04 -8.84542e+04 1.60855e+06 2.96242e+02 1.07589e+02 Constr. rmsd 2.94266e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44580999 vol min/aver 0.333! load imb.: force 22.6% pme mesh/force 0.977 Step Time 44581000 89162.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62269e+03 2.47410e+04 1.80245e+04 1.78584e+02 3.48825e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62373e+04 -2.57842e+03 -2.59144e+05 5.97041e+02 -1.43833e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52079e+04 -8.86253e+04 1.60870e+06 2.95504e+02 5.59809e+01 Constr. rmsd 2.89297e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44581999 vol min/aver 0.359! load imb.: force 11.4% pme mesh/force 1.064 Step Time 44582000 89164.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27078e+03 2.42239e+04 1.77938e+04 1.54157e+02 3.51634e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62483e+04 -2.43201e+03 -2.58612e+05 6.34452e+02 -1.44202e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51048e+04 -8.90974e+04 1.60850e+06 2.94953e+02 2.13364e+00 Constr. rmsd 3.00540e-06 DD step 44582999 vol min/aver 0.345 load imb.: force 10.3% pme mesh/force 1.088 Step Time 44583000 89166.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49444e+03 2.44727e+04 1.77942e+04 1.77181e+02 3.47661e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64924e+04 -1.71026e+03 -2.59732e+05 6.31702e+02 -1.43903e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58346e+04 -8.80680e+04 1.60867e+06 2.98859e+02 1.72493e+02 Constr. rmsd 3.14079e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44583999 vol min/aver 0.354! load imb.: force 9.4% pme mesh/force 1.099 Step Time 44584000 89168.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60140e+03 2.44717e+04 1.77342e+04 2.04386e+02 3.55737e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65546e+04 -2.82117e+03 -2.58563e+05 6.07439e+02 -1.43653e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.66365e+04 -8.70164e+04 1.60865e+06 3.03151e+02 -6.31133e+01 Constr. rmsd 3.02508e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44584999 vol min/aver 0.368! load imb.: force 9.0% pme mesh/force 1.092 Step Time 44585000 89170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49578e+03 2.45399e+04 1.79513e+04 1.95989e+02 3.49845e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64385e+04 -2.32537e+03 -2.58415e+05 6.72220e+02 -1.42948e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54454e+04 -8.75024e+04 1.60855e+06 2.96776e+02 -1.14795e+02 Constr. rmsd 3.00507e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44585999 vol min/aver 0.362! load imb.: force 12.2% pme mesh/force 1.043 Step Time 44586000 89172.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61825e+03 2.42439e+04 1.76708e+04 1.97956e+02 3.44416e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63567e+04 -2.41059e+03 -2.58154e+05 6.13919e+02 -1.43419e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56533e+04 -8.77660e+04 1.60864e+06 2.97889e+02 2.90280e+02 Constr. rmsd 3.03468e-06 DD step 44586999 vol min/aver 0.357 load imb.: force 8.9% pme mesh/force 1.078 Step Time 44587000 89174.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52939e+03 2.44009e+04 1.78292e+04 1.86964e+02 3.50908e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65397e+04 -2.04203e+03 -2.59892e+05 6.16849e+02 -1.44322e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54719e+04 -8.88496e+04 1.60888e+06 2.96917e+02 1.89335e+02 Constr. rmsd 2.99109e-06 DD step 44587999 vol min/aver 0.339 load imb.: force 8.4% pme mesh/force 1.102 Step Time 44588000 89176.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47036e+03 2.43100e+04 1.78499e+04 1.93114e+02 3.47713e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66597e+04 -2.08808e+03 -2.59902e+05 6.19990e+02 -1.44410e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53670e+04 -8.90428e+04 1.60897e+06 2.96356e+02 7.84354e+01 Constr. rmsd 3.07367e-06 DD step 44588999 vol min/aver 0.334 load imb.: force 9.6% pme mesh/force 1.103 Step Time 44589000 89178.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60401e+03 2.43265e+04 1.81234e+04 1.93841e+02 3.41934e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64518e+04 -1.95682e+03 -2.59382e+05 6.31388e+02 -1.43589e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45819e+04 -8.90067e+04 1.60906e+06 2.92153e+02 -2.05435e+01 Constr. rmsd 3.00776e-06 DD step 44589999 vol min/aver 0.321 load imb.: force 11.1% pme mesh/force 1.101 Step Time 44590000 89180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48276e+03 2.44575e+04 1.79067e+04 1.37488e+02 3.45620e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64002e+04 -2.04331e+03 -2.59840e+05 6.26108e+02 -1.44416e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55324e+04 -8.88839e+04 1.60908e+06 2.97242e+02 1.95424e+02 Constr. rmsd 3.01770e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 44590999 vol min/aver 0.350! load imb.: force 10.0% pme mesh/force 1.111 Step Time 44591000 89182.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38778e+03 2.42197e+04 1.79691e+04 1.52553e+02 3.43546e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64508e+04 -2.73279e+03 -2.59476e+05 5.98062e+02 -1.44995e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56086e+04 -8.93868e+04 1.60907e+06 2.97649e+02 -1.79729e+01 Constr. rmsd 3.02973e-06 DD step 44591999 vol min/aver 0.359 load imb.: force 10.5% pme mesh/force 1.086 Step Time 44592000 89184.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45149e+03 2.40737e+04 1.79924e+04 1.88042e+02 3.48632e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65262e+04 -1.96781e+03 -2.59718e+05 5.80997e+02 -1.44387e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57412e+04 -8.86457e+04 1.60900e+06 2.98359e+02 3.27594e+02 Constr. rmsd 3.06780e-06 DD step 44592999 vol min/aver 0.364 load imb.: force 10.2% pme mesh/force 1.099 Step Time 44593000 89186.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46774e+03 2.41195e+04 1.79766e+04 1.64269e+02 3.48067e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64153e+04 -1.98720e+03 -2.59430e+05 6.21755e+02 -1.44171e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59164e+04 -8.82550e+04 1.60907e+06 2.99296e+02 -1.46913e+02 Constr. rmsd 3.04821e-06 DD step 44593999 vol min/aver 0.377 load imb.: force 9.5% pme mesh/force 1.090 Step Time 44594000 89188.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70029e+03 2.42147e+04 1.79452e+04 1.84899e+02 3.33282e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63643e+04 -2.19692e+03 -2.59660e+05 6.50109e+02 -1.44465e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44260e+04 -9.00390e+04 1.60921e+06 2.91319e+02 -6.32405e+02 Constr. rmsd 2.77839e-06 DD step 44594999 vol min/aver 0.370 load imb.: force 7.8% pme mesh/force 1.088 Step Time 44595000 89190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45397e+03 2.40561e+04 1.77822e+04 1.85462e+02 3.44074e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63431e+04 -2.36429e+03 -2.59878e+05 6.05602e+02 -1.45375e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48772e+04 -9.04974e+04 1.60914e+06 2.93735e+02 1.82954e+00 Constr. rmsd 2.91109e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44595999 vol min/aver 0.382! load imb.: force 10.9% pme mesh/force 1.097 Step Time 44596000 89192.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55053e+03 2.45203e+04 1.78665e+04 1.83617e+02 3.42121e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64702e+04 -1.78577e+03 -2.59507e+05 6.27380e+02 -1.43653e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62114e+04 -8.74420e+04 1.60915e+06 3.00876e+02 -3.06389e+02 Constr. rmsd 3.03188e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 44596999 vol min/aver 0.368! load imb.: force 8.8% pme mesh/force 1.063 Step Time 44597000 89194.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59584e+03 2.47847e+04 1.79627e+04 1.96212e+02 3.46788e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64066e+04 -2.08327e+03 -2.58708e+05 6.18460e+02 -1.42759e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51859e+04 -8.75732e+04 1.60918e+06 2.95386e+02 2.73609e+02 Constr. rmsd 2.95104e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44597999 vol min/aver 0.367! load imb.: force 9.2% pme mesh/force 1.078 Step Time 44598000 89196.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55782e+03 2.45977e+04 1.79374e+04 2.10718e+02 3.40612e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64332e+04 -2.32850e+03 -2.59331e+05 6.33889e+02 -1.43883e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48584e+04 -8.90248e+04 1.60928e+06 2.93634e+02 -6.17382e+02 Constr. rmsd 2.82998e-06 DD step 44598999 vol min/aver 0.363 load imb.: force 10.9% pme mesh/force 1.110 Step Time 44599000 89198.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54581e+03 2.43590e+04 1.79528e+04 1.88528e+02 3.44130e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64588e+04 -2.62349e+03 -2.59430e+05 5.94253e+02 -1.44513e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48540e+04 -8.96587e+04 1.60930e+06 2.93610e+02 -3.66322e+01 Constr. rmsd 2.95292e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44599999 vol min/aver 0.341! load imb.: force 9.2% pme mesh/force 1.111 Step Time 44600000 89200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35758e+03 2.42345e+04 1.79220e+04 1.70034e+02 3.39819e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66493e+04 -2.22613e+03 -2.59621e+05 6.25168e+02 -1.44491e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43958e+04 -9.00948e+04 1.60935e+06 2.91157e+02 -1.34567e+02 Constr. rmsd 2.97509e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44600999 vol min/aver 0.345! load imb.: force 12.3% pme mesh/force 1.090 Step Time 44601000 89202.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26588e+03 2.45381e+04 1.78731e+04 1.79947e+02 3.43305e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64753e+04 -2.28951e+03 -2.59665e+05 6.25206e+02 -1.44564e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51055e+04 -8.94588e+04 1.60932e+06 2.94956e+02 2.58741e+02 Constr. rmsd 3.02485e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44601999 vol min/aver 0.310! load imb.: force 10.9% pme mesh/force 1.061 Step Time 44602000 89204.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55245e+03 2.42665e+04 1.77545e+04 1.71755e+02 3.40690e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65123e+04 -1.89369e+03 -2.59854e+05 6.15758e+02 -1.44468e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52619e+04 -8.92058e+04 1.60941e+06 2.95793e+02 4.04252e+02 Constr. rmsd 2.91585e-06 DD step 44602999 vol min/aver 0.297 load imb.: force 10.0% pme mesh/force 1.080 Step Time 44603000 89206.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55292e+03 2.43694e+04 1.79256e+04 2.11461e+02 3.46598e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63169e+04 -1.75615e+03 -2.59032e+05 6.48739e+02 -1.43298e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60710e+04 -8.72265e+04 1.60933e+06 3.00124e+02 6.62661e+02 Constr. rmsd 2.89226e-06 DD step 44603999 vol min/aver 0.322 load imb.: force 12.5% pme mesh/force 1.098 Step Time 44604000 89208.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46639e+03 2.42492e+04 1.78976e+04 1.70513e+02 3.52539e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63892e+04 -2.03549e+03 -2.59666e+05 6.63120e+02 -1.44340e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58885e+04 -8.84516e+04 1.60944e+06 2.99148e+02 5.88811e+01 Constr. rmsd 2.98282e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44604999 vol min/aver 0.304! load imb.: force 12.0% pme mesh/force 1.114 Step Time 44605000 89210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37668e+03 2.44231e+04 1.78167e+04 2.11244e+02 3.41730e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65775e+04 -1.71941e+03 -2.59767e+05 6.33987e+02 -1.44030e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50621e+04 -8.89674e+04 1.60938e+06 2.94724e+02 -2.24628e+02 Constr. rmsd 2.91372e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44605999 vol min/aver 0.334! load imb.: force 10.8% pme mesh/force 1.116 Step Time 44606000 89212.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56231e+03 2.43302e+04 1.81440e+04 1.53390e+02 3.49039e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64444e+04 -1.91518e+03 -2.59199e+05 6.27097e+02 -1.43363e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52361e+04 -8.81266e+04 1.60941e+06 2.95656e+02 2.92891e+02 Constr. rmsd 3.10758e-06 DD step 44606999 vol min/aver 0.369 load imb.: force 8.1% pme mesh/force 1.125 Step Time 44607000 89214.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26730e+03 2.47160e+04 1.80277e+04 1.89355e+02 3.39838e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62048e+04 -2.50236e+03 -2.58050e+05 6.37782e+02 -1.43111e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55216e+04 -8.75896e+04 1.60957e+06 2.97184e+02 -9.86196e+01 Constr. rmsd 3.10359e-06 DD step 44607999 vol min/aver 0.359 load imb.: force 9.0% pme mesh/force 1.097 Step Time 44608000 89216.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45879e+03 2.44865e+04 1.79644e+04 1.89048e+02 3.47442e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63956e+04 -2.03276e+03 -2.58291e+05 6.45472e+02 -1.42709e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48834e+04 -8.78260e+04 1.60954e+06 2.93768e+02 2.13113e+02 Constr. rmsd 3.18971e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 44608999 vol min/aver 0.358! load imb.: force 10.7% pme mesh/force 1.078 Step Time 44609000 89218.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38789e+03 2.41580e+04 1.79481e+04 1.98592e+02 3.40186e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62392e+04 -1.66543e+03 -2.59602e+05 6.44582e+02 -1.44290e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47928e+04 -8.94968e+04 1.60963e+06 2.93282e+02 5.12214e+01 Constr. rmsd 3.03903e-06 DD step 44609999 vol min/aver 0.353 load imb.: force 9.8% pme mesh/force 1.082 Step Time 44610000 89220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28011e+03 2.42391e+04 1.80549e+04 1.95206e+02 3.48086e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65938e+04 -1.67632e+03 -2.59627e+05 6.19637e+02 -1.43839e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51918e+04 -8.86476e+04 1.60963e+06 2.95418e+02 1.65934e+02 Constr. rmsd 2.94449e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 44610999 vol min/aver 0.358! load imb.: force 9.2% pme mesh/force 1.133 Step Time 44611000 89222.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53492e+03 2.47186e+04 1.77409e+04 2.20041e+02 3.50678e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64456e+04 -2.15161e+03 -2.59120e+05 6.47774e+02 -1.43457e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51555e+04 -8.83014e+04 1.60981e+06 2.95224e+02 2.20200e+01 Constr. rmsd 3.01044e-06 DD step 44611999 vol min/aver 0.332 load imb.: force 9.3% pme mesh/force 1.090 Step Time 44612000 89224.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53053e+03 2.41874e+04 1.79366e+04 1.78560e+02 3.46540e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64472e+04 -1.80092e+03 -2.59574e+05 6.22362e+02 -1.44007e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45603e+04 -8.94464e+04 1.60973e+06 2.92038e+02 2.22542e+02 Constr. rmsd 3.04323e-06 DD step 44612999 vol min/aver 0.317 load imb.: force 10.8% pme mesh/force 1.045 Step Time 44613000 89226.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36075e+03 2.39262e+04 1.77376e+04 2.03146e+02 3.50843e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67304e+04 -1.90491e+03 -2.60584e+05 5.86907e+02 -1.45436e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48608e+04 -9.05747e+04 1.60986e+06 2.93646e+02 2.14035e+02 Constr. rmsd 3.01113e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44613999 vol min/aver 0.333! load imb.: force 11.4% pme mesh/force 1.137 Step Time 44614000 89228.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62175e+03 2.42200e+04 1.78536e+04 1.92512e+02 3.41697e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66548e+04 -1.96167e+03 -2.60174e+05 6.29055e+02 -1.44547e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50304e+04 -8.95162e+04 1.60996e+06 2.94554e+02 2.24179e+01 Constr. rmsd 3.06579e-06 DD step 44614999 vol min/aver 0.329 load imb.: force 13.8% pme mesh/force 1.107 Step Time 44615000 89230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52333e+03 2.40172e+04 1.78352e+04 2.20207e+02 3.62230e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64330e+04 -2.13269e+03 -2.59737e+05 6.01920e+02 -1.44617e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51202e+04 -8.94968e+04 1.61023e+06 2.95035e+02 2.46395e+02 Constr. rmsd 3.07067e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44615999 vol min/aver 0.335! load imb.: force 8.2% pme mesh/force 1.112 Step Time 44616000 89232.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40959e+03 2.43760e+04 1.79072e+04 1.88030e+02 3.49148e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64177e+04 -2.38059e+03 -2.59518e+05 6.62515e+02 -1.44446e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62721e+04 -8.81735e+04 1.61018e+06 3.01201e+02 1.57864e+02 Constr. rmsd 3.13980e-06 DD step 44616999 vol min/aver 0.307 load imb.: force 11.6% pme mesh/force 1.117 Step Time 44617000 89234.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60899e+03 2.44628e+04 1.81507e+04 1.59836e+02 3.47145e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66623e+04 -3.06972e+03 -2.58619e+05 6.22583e+02 -1.43550e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59673e+04 -8.75826e+04 1.61015e+06 2.99569e+02 -1.74116e+02 Constr. rmsd 3.01695e-06 DD step 44617999 vol min/aver 0.327 load imb.: force 10.6% pme mesh/force 1.072 Step Time 44618000 89236.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52643e+03 2.43149e+04 1.78004e+04 1.45026e+02 3.47591e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64887e+04 -2.20424e+03 -2.60056e+05 6.10421e+02 -1.44898e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54813e+04 -8.94172e+04 1.61007e+06 2.96968e+02 -1.59336e+02 Constr. rmsd 2.95717e-06 DD step 44618999 vol min/aver 0.322 load imb.: force 11.1% pme mesh/force 1.080 Step Time 44619000 89238.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50488e+03 2.49012e+04 1.79394e+04 2.02610e+02 3.37075e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64190e+04 -2.17628e+03 -2.59764e+05 6.29394e+02 -1.43973e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56734e+04 -8.82998e+04 1.61005e+06 2.97996e+02 -2.31291e+02 Constr. rmsd 2.94965e-06 DD step 44619999 vol min/aver 0.329 load imb.: force 11.9% pme mesh/force 1.085 Step Time 44620000 89240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55096e+03 2.45662e+04 1.78575e+04 1.91410e+02 3.43496e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65256e+04 -1.11720e+03 -2.60472e+05 6.47640e+02 -1.43815e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59525e+04 -8.78624e+04 1.61014e+06 2.99490e+02 2.12364e+02 Constr. rmsd 3.06650e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44620999 vol min/aver 0.309! load imb.: force 10.6% pme mesh/force 1.100 Step Time 44621000 89242.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61515e+03 2.40478e+04 1.80539e+04 1.77891e+02 3.49626e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65740e+04 -2.39868e+03 -2.59216e+05 6.45389e+02 -1.44004e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59770e+04 -8.80273e+04 1.61015e+06 2.99621e+02 -3.82898e+02 Constr. rmsd 3.14496e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 44621999 vol min/aver 0.321! load imb.: force 12.5% pme mesh/force 1.090 Step Time 44622000 89244.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28266e+03 2.40667e+04 1.79089e+04 1.76084e+02 3.49184e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63509e+04 -2.11747e+03 -2.59732e+05 6.23884e+02 -1.44949e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47436e+04 -9.02053e+04 1.61033e+06 2.93019e+02 1.18103e+02 Constr. rmsd 3.02920e-06 DD step 44622999 vol min/aver 0.329 load imb.: force 9.5% pme mesh/force 1.080 Step Time 44623000 89246.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44819e+03 2.41587e+04 1.80968e+04 1.84868e+02 3.48211e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61997e+04 -2.36412e+03 -2.60079e+05 6.38449e+02 -1.45235e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44768e+04 -9.07578e+04 1.61038e+06 2.91591e+02 -5.62389e+01 Constr. rmsd 3.08828e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 44623999 vol min/aver 0.336! load imb.: force 8.5% pme mesh/force 1.143 Step Time 44624000 89248.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36618e+03 2.43309e+04 1.81193e+04 2.15215e+02 3.41889e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62816e+04 -2.45093e+03 -2.59148e+05 6.07727e+02 -1.44259e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53280e+04 -8.89309e+04 1.61036e+06 2.96147e+02 -5.74018e+01 Constr. rmsd 3.09120e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44624999 vol min/aver 0.349! load imb.: force 12.2% pme mesh/force 1.105 Step Time 44625000 89250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30401e+03 2.39839e+04 1.79838e+04 2.08646e+02 3.53232e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63025e+04 -2.63410e+03 -2.58932e+05 6.36503e+02 -1.44614e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57111e+04 -8.89029e+04 1.61034e+06 2.98198e+02 -2.35176e+01 Constr. rmsd 3.04706e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 44625999 vol min/aver 0.356! load imb.: force 12.8% pme mesh/force 1.103 Step Time 44626000 89252.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46921e+03 2.38783e+04 1.78872e+04 1.70344e+02 3.55685e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64623e+04 -3.60028e+03 -2.57765e+05 6.59153e+02 -1.44282e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55956e+04 -8.86860e+04 1.61045e+06 2.97579e+02 -3.57482e+02 Constr. rmsd 2.90133e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44626999 vol min/aver 0.333! load imb.: force 11.7% pme mesh/force 1.130 Step Time 44627000 89254.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42274e+03 2.45529e+04 1.78203e+04 2.07414e+02 3.49480e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64444e+04 -1.74275e+03 -2.59517e+05 6.59602e+02 -1.43657e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54538e+04 -8.82037e+04 1.61058e+06 2.96820e+02 6.36827e+02 Constr. rmsd 3.05041e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44627999 vol min/aver 0.321! load imb.: force 11.4% pme mesh/force 1.078 Step Time 44628000 89256.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54147e+03 2.40474e+04 1.81068e+04 1.85759e+02 3.54984e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65300e+04 -2.24076e+03 -2.59683e+05 6.34113e+02 -1.44328e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46615e+04 -8.96665e+04 1.61061e+06 2.92580e+02 -1.87891e+02 Constr. rmsd 2.98191e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44628999 vol min/aver 0.307! load imb.: force 12.7% pme mesh/force 1.080 Step Time 44629000 89258.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71989e+03 2.41725e+04 1.79508e+04 1.88288e+02 3.39667e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64421e+04 -2.09011e+03 -2.59726e+05 6.16745e+02 -1.44329e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45374e+04 -8.97920e+04 1.61054e+06 2.91915e+02 -2.17884e+02 Constr. rmsd 2.94161e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44629999 vol min/aver 0.320! load imb.: force 10.5% pme mesh/force 1.047 Step Time 44630000 89260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21249e+03 2.41036e+04 1.80908e+04 1.78074e+02 3.52221e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64270e+04 -2.01768e+03 -2.59688e+05 6.29073e+02 -1.44542e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43591e+04 -9.01834e+04 1.61064e+06 2.90961e+02 -1.57254e+02 Constr. rmsd 2.85022e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44630999 vol min/aver 0.329! load imb.: force 9.6% pme mesh/force 1.068 Step Time 44631000 89262.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45724e+03 2.42303e+04 1.81891e+04 2.20092e+02 3.41364e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63047e+04 -2.23099e+03 -2.58838e+05 6.42640e+02 -1.43611e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52242e+04 -8.83873e+04 1.61050e+06 2.95592e+02 -4.43020e+02 Constr. rmsd 3.08436e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 44631999 vol min/aver 0.352! load imb.: force 9.1% pme mesh/force 1.082 Step Time 44632000 89264.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61139e+03 2.43535e+04 1.79693e+04 1.78514e+02 3.45628e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63431e+04 -2.51974e+03 -2.58501e+05 6.18121e+02 -1.43491e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55074e+04 -8.79831e+04 1.61065e+06 2.97108e+02 1.02999e+02 Constr. rmsd 3.01841e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44632999 vol min/aver 0.335! load imb.: force 8.7% pme mesh/force 1.074 Step Time 44633000 89266.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59844e+03 2.44366e+04 1.80256e+04 1.91915e+02 3.40526e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64254e+04 -2.25207e+03 -2.59056e+05 6.86085e+02 -1.43539e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47748e+04 -8.87645e+04 1.61078e+06 2.93186e+02 1.55503e+02 Constr. rmsd 2.99187e-06 DD step 44633999 vol min/aver 0.344 load imb.: force 9.1% pme mesh/force 1.087 Step Time 44634000 89268.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65358e+03 2.44848e+04 1.80356e+04 1.79209e+02 3.42330e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64281e+04 -2.67585e+03 -2.58755e+05 6.94089e+02 -1.43532e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56343e+04 -8.78977e+04 1.61094e+06 2.97787e+02 -6.33264e+01 Constr. rmsd 3.20612e-06 DD step 44634999 vol min/aver 0.368 load imb.: force 16.2% pme mesh/force 1.060 Step Time 44635000 89270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61493e+03 2.44895e+04 1.80237e+04 1.81787e+02 3.42286e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65526e+04 -2.63278e+03 -2.58793e+05 6.88768e+02 -1.43452e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47043e+04 -8.87476e+04 1.61086e+06 2.92809e+02 -5.50318e+01 Constr. rmsd 3.06950e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 44635999 vol min/aver 0.330! load imb.: force 14.0% pme mesh/force 1.079 Step Time 44636000 89272.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50523e+03 2.45627e+04 1.80770e+04 2.24894e+02 3.31447e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63421e+04 -2.21006e+03 -2.58765e+05 6.90776e+02 -1.43258e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60074e+04 -8.72502e+04 1.61089e+06 2.99784e+02 -2.94923e+02 Constr. rmsd 3.03485e-06 DD step 44636999 vol min/aver 0.340 load imb.: force 11.0% pme mesh/force 1.100 Step Time 44637000 89274.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38148e+03 2.45279e+04 1.78997e+04 1.86692e+02 3.42097e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63451e+04 -2.19205e+03 -2.59312e+05 6.50110e+02 -1.44092e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58628e+04 -8.82296e+04 1.61094e+06 2.99010e+02 6.01973e+02 Constr. rmsd 3.00967e-06 DD step 44637999 vol min/aver 0.339 load imb.: force 10.4% pme mesh/force 1.082 Step Time 44638000 89276.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37859e+03 2.43635e+04 1.81004e+04 2.11666e+02 3.45966e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63897e+04 -2.67827e+03 -2.58094e+05 6.17179e+02 -1.43251e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51945e+04 -8.80569e+04 1.61093e+06 2.95433e+02 -1.86110e+02 Constr. rmsd 2.99683e-06 DD step 44638999 vol min/aver 0.357 load imb.: force 10.4% pme mesh/force 1.075 Step Time 44639000 89278.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49531e+03 2.46791e+04 1.80221e+04 1.76227e+02 3.41245e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63769e+04 -2.69905e+03 -2.59186e+05 6.16498e+02 -1.44106e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51440e+04 -8.89624e+04 1.61103e+06 2.95162e+02 -2.10810e+02 Constr. rmsd 2.91334e-06 DD step 44639999 vol min/aver 0.350 load imb.: force 14.2% pme mesh/force 1.037 Step Time 44640000 89280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37837e+03 2.45457e+04 1.80032e+04 2.06055e+02 3.49215e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65805e+04 -2.36029e+03 -2.60372e+05 6.45747e+02 -1.44880e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51067e+04 -8.97737e+04 1.61123e+06 2.94963e+02 3.55728e+02 Constr. rmsd 2.93454e-06 DD step 44640999 vol min/aver 0.351 load imb.: force 10.6% pme mesh/force 1.082 Step Time 44641000 89282.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54012e+03 2.46912e+04 1.80892e+04 2.07885e+02 3.42632e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62021e+04 -2.90543e+03 -2.58369e+05 6.75774e+02 -1.43442e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53717e+04 -8.80704e+04 1.61116e+06 2.96381e+02 -2.47883e+02 Constr. rmsd 3.02044e-06 DD step 44641999 vol min/aver 0.349 load imb.: force 10.8% pme mesh/force 1.070 Step Time 44642000 89284.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35649e+03 2.45174e+04 1.79145e+04 1.58397e+02 3.43255e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67168e+04 -2.55930e+03 -2.59046e+05 6.09854e+02 -1.43900e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56259e+04 -8.82738e+04 1.61117e+06 2.97742e+02 -3.51686e+01 Constr. rmsd 2.98918e-06 DD step 44642999 vol min/aver 0.332 load imb.: force 10.3% pme mesh/force 1.072 Step Time 44643000 89286.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44253e+03 2.46375e+04 1.78943e+04 1.69233e+02 3.50385e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65292e+04 -1.56648e+03 -2.60477e+05 6.26078e+02 -1.44241e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44943e+04 -8.97466e+04 1.61119e+06 2.91685e+02 4.47828e+01 Constr. rmsd 2.85451e-06 DD step 44643999 vol min/aver 0.312 load imb.: force 10.3% pme mesh/force 1.084 Step Time 44644000 89288.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45744e+03 2.43358e+04 1.77313e+04 1.93910e+02 3.45470e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65978e+04 -2.08756e+03 -2.59677e+05 6.43115e+02 -1.44351e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44003e+04 -8.99504e+04 1.61119e+06 2.91182e+02 -7.73356e+01 Constr. rmsd 2.93294e-06 DD step 44644999 vol min/aver 0.300 load imb.: force 9.0% pme mesh/force 1.066 Step Time 44645000 89290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37519e+03 2.45326e+04 1.79592e+04 1.75230e+02 3.42366e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61675e+04 -2.87534e+03 -2.59202e+05 6.12656e+02 -1.44831e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48335e+04 -8.99976e+04 1.61136e+06 2.93500e+02 2.70937e+02 Constr. rmsd 3.03135e-06 DD step 44645999 vol min/aver 0.301 load imb.: force 9.6% pme mesh/force 1.092 Step Time 44646000 89292.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59046e+03 2.44349e+04 1.80101e+04 1.82183e+02 3.49748e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62604e+04 -2.72096e+03 -2.59210e+05 5.81015e+02 -1.44375e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43515e+04 -9.00232e+04 1.61144e+06 2.90920e+02 -3.48039e+02 Constr. rmsd 2.86634e-06 DD step 44646999 vol min/aver 0.307 load imb.: force 10.7% pme mesh/force 1.063 Step Time 44647000 89294.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23553e+03 2.38319e+04 1.77598e+04 1.97837e+02 3.58542e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64906e+04 -2.24417e+03 -2.59869e+05 6.37474e+02 -1.45374e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49601e+04 -9.04144e+04 1.61129e+06 2.94178e+02 1.47572e+02 Constr. rmsd 3.03543e-06 DD step 44647999 vol min/aver 0.320 load imb.: force 11.8% pme mesh/force 1.089 Step Time 44648000 89296.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45271e+03 2.41301e+04 1.78996e+04 2.05523e+02 3.44591e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62467e+04 -2.03745e+03 -2.59888e+05 6.48964e+02 -1.44896e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49739e+04 -8.99220e+04 1.61136e+06 2.94252e+02 2.22860e+02 Constr. rmsd 2.90044e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 44648999 vol min/aver 0.319! load imb.: force 10.0% pme mesh/force 1.059 Step Time 44649000 89298.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46752e+03 2.40790e+04 1.78189e+04 1.64459e+02 3.32892e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62405e+04 -2.00771e+03 -2.60318e+05 6.21059e+02 -1.45605e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49963e+04 -9.06091e+04 1.61138e+06 2.94372e+02 -5.99982e+02 Constr. rmsd 3.06684e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 44649999 vol min/aver 0.326! load imb.: force 10.7% pme mesh/force 1.079 Step Time 44650000 89300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45877e+03 2.44655e+04 1.78090e+04 1.44539e+02 3.42008e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63533e+04 -2.41896e+03 -2.59569e+05 6.35608e+02 -1.44701e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46443e+04 -9.00568e+04 1.61148e+06 2.92488e+02 1.44496e+02 Constr. rmsd 2.97670e-06 DD step 44650999 vol min/aver 0.313 load imb.: force 11.0% pme mesh/force 1.082 Step Time 44651000 89302.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40838e+03 2.41027e+04 1.78297e+04 1.62881e+02 3.44080e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64485e+04 -2.30843e+03 -2.59876e+05 6.19735e+02 -1.45172e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52424e+04 -8.99292e+04 1.61156e+06 2.95689e+02 -1.12158e+02 Constr. rmsd 3.01054e-06 Writing checkpoint, step 44651300 at Thu Mar 9 20:20:43 2023 DD load balancing is limited by minimum cell size in dimension Z DD step 44651999 vol min/aver 0.297! load imb.: force 10.7% pme mesh/force 1.038 Step Time 44652000 89304.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43388e+03 2.45687e+04 1.77659e+04 1.50890e+02 3.43579e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65035e+04 -2.40351e+03 -2.59206e+05 6.09704e+02 -1.44141e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52181e+04 -8.89225e+04 1.61151e+06 2.95559e+02 -2.06464e+01 Constr. rmsd 3.05085e-06 DD step 44652999 vol min/aver 0.276 load imb.: force 10.3% pme mesh/force 1.076 Step Time 44653000 89306.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48686e+03 2.44016e+04 1.77557e+04 1.81331e+02 3.46659e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65599e+04 -1.46055e+03 -2.60739e+05 6.16247e+02 -1.44731e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56268e+04 -8.91043e+04 1.61175e+06 2.97747e+02 6.68217e+02 Constr. rmsd 3.05890e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 44653999 vol min/aver 0.277! load imb.: force 11.3% pme mesh/force 1.099 Step Time 44654000 89308.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24524e+03 2.44154e+04 1.78275e+04 1.95136e+02 3.39397e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63286e+04 -2.42487e+03 -2.59927e+05 6.02430e+02 -1.45343e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46158e+04 -9.07276e+04 1.61161e+06 2.92335e+02 -3.06966e+02 Constr. rmsd 2.93425e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 44654999 vol min/aver 0.283! load imb.: force 11.3% pme mesh/force 1.054 Step Time 44655000 89310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45495e+03 2.44412e+04 1.76066e+04 1.79613e+02 3.34226e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63555e+04 -2.05835e+03 -2.59821e+05 5.60593e+02 -1.44938e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.40913e+04 -9.08470e+04 1.61168e+06 2.89528e+02 -2.77983e+02 Constr. rmsd 2.95837e-06 DD step 44655999 vol min/aver 0.281 load imb.: force 9.6% pme mesh/force 1.081 Step Time 44656000 89312.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37174e+03 2.45752e+04 1.78145e+04 1.90981e+02 3.47793e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64018e+04 -1.93492e+03 -2.59605e+05 6.55256e+02 -1.44053e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52234e+04 -8.88293e+04 1.61171e+06 2.95587e+02 1.03665e+02 Constr. rmsd 2.95992e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 44656999 vol min/aver 0.284! load imb.: force 9.8% pme mesh/force 1.110 Step Time 44657000 89314.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55370e+03 2.45270e+04 1.78552e+04 1.68775e+02 3.43994e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64709e+04 -3.13933e+03 -2.58898e+05 6.07589e+02 -1.44414e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53212e+04 -8.90926e+04 1.61180e+06 2.96111e+02 -2.25331e+02 Constr. rmsd 2.99949e-06 DD step 44657999 vol min/aver 0.280 load imb.: force 10.4% pme mesh/force 1.077 Step Time 44658000 89316.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41078e+03 2.41916e+04 1.78582e+04 1.56057e+02 3.40136e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64608e+04 -2.24016e+03 -2.59876e+05 6.15095e+02 -1.45022e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47167e+04 -9.03058e+04 1.61191e+06 2.92875e+02 1.06423e+02 Constr. rmsd 2.91504e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 44658999 vol min/aver 0.284! load imb.: force 15.1% pme mesh/force 1.031 Step Time 44659000 89318.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47590e+03 2.42577e+04 1.79442e+04 1.74105e+02 3.54360e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64968e+04 -1.88429e+03 -2.60615e+05 6.23150e+02 -1.44984e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45820e+04 -9.04021e+04 1.61196e+06 2.92154e+02 6.69329e+02 Constr. rmsd 2.98926e-06 DD step 44659999 vol min/aver 0.303 load imb.: force 11.7% pme mesh/force 1.074 Step Time 44660000 89320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40482e+03 2.43482e+04 1.78380e+04 1.53559e+02 3.44251e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62481e+04 -2.72049e+03 -2.58991e+05 6.48328e+02 -1.44628e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48542e+04 -8.97738e+04 1.61191e+06 2.93611e+02 2.79548e+02 Constr. rmsd 3.01614e-06 DD step 44660999 vol min/aver 0.342 load imb.: force 10.5% pme mesh/force 1.092 Step Time 44661000 89322.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33114e+03 2.40403e+04 1.80816e+04 2.18710e+02 3.46485e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64123e+04 -1.94934e+03 -2.60440e+05 6.06883e+02 -1.45234e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54324e+04 -8.98014e+04 1.61187e+06 2.96706e+02 2.19479e+02 Constr. rmsd 2.97316e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 44661999 vol min/aver 0.357! load imb.: force 9.1% pme mesh/force 1.115 Step Time 44662000 89324.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48512e+03 2.41268e+04 1.79188e+04 1.88286e+02 3.51601e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64415e+04 -2.85374e+03 -2.58892e+05 6.51779e+02 -1.44418e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53888e+04 -8.90289e+04 1.61201e+06 2.96473e+02 1.62837e+02 Constr. rmsd 3.01601e-06 DD step 44662999 vol min/aver 0.363 load imb.: force 7.7% pme mesh/force 1.111 Step Time 44663000 89326.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55469e+03 2.44964e+04 1.80295e+04 2.15438e+02 3.52125e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62875e+04 -2.98709e+03 -2.58513e+05 6.79173e+02 -1.43716e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58277e+04 -8.78886e+04 1.61192e+06 2.98822e+02 -9.57856e+01 Constr. rmsd 2.91491e-06 DD step 44663999 vol min/aver 0.342 load imb.: force 8.6% pme mesh/force 1.086 Step Time 44664000 89328.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52321e+03 2.41264e+04 1.78616e+04 2.08671e+02 3.50408e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62084e+04 -1.53862e+03 -2.60114e+05 6.18901e+02 -1.44601e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46538e+04 -8.99471e+04 1.61196e+06 2.92538e+02 3.33988e+02 Constr. rmsd 2.97365e-06 DD step 44664999 vol min/aver 0.348 load imb.: force 8.7% pme mesh/force 1.107 Step Time 44665000 89330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38210e+03 2.43563e+04 1.78852e+04 1.91161e+02 3.41646e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61890e+04 -2.56733e+03 -2.59092e+05 6.07902e+02 -1.44631e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46269e+04 -9.00045e+04 1.61193e+06 2.92394e+02 1.56002e+01 Constr. rmsd 2.94196e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 44665999 vol min/aver 0.332! load imb.: force 10.2% pme mesh/force 1.135 Step Time 44666000 89332.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42774e+03 2.40939e+04 1.78641e+04 1.82536e+02 3.47219e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64247e+04 -2.40058e+03 -2.59545e+05 6.29174e+02 -1.44852e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48955e+04 -8.99561e+04 1.61203e+06 2.93832e+02 -1.62271e+02 Constr. rmsd 2.93253e-06 DD step 44666999 vol min/aver 0.299 load imb.: force 9.3% pme mesh/force 1.082 Step Time 44667000 89334.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60473e+03 2.48238e+04 1.76591e+04 1.61520e+02 3.43988e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64323e+04 -2.64355e+03 -2.59709e+05 6.11224e+02 -1.44620e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54945e+04 -8.91258e+04 1.61229e+06 2.97039e+02 1.54383e+02 Constr. rmsd 2.94513e-06 DD step 44667999 vol min/aver 0.327 load imb.: force 9.6% pme mesh/force 1.054 Step Time 44668000 89336.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47790e+03 2.43210e+04 1.79280e+04 1.64991e+02 3.58606e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61913e+04 -2.55267e+03 -2.59056e+05 5.83550e+02 -1.44356e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57850e+04 -8.85710e+04 1.61221e+06 2.98593e+02 1.49556e+02 Constr. rmsd 2.96198e-06 DD step 44668999 vol min/aver 0.314 load imb.: force 11.9% pme mesh/force 1.133 Step Time 44669000 89338.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56249e+03 2.46344e+04 1.79373e+04 2.01229e+02 3.44282e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64620e+04 -3.37771e+03 -2.57628e+05 5.82606e+02 -1.43183e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59070e+04 -8.72761e+04 1.61200e+06 2.99246e+02 -1.56669e+02 Constr. rmsd 3.08341e-06 DD step 44669999 vol min/aver 0.291 load imb.: force 12.2% pme mesh/force 1.093 Step Time 44670000 89340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67432e+03 2.43370e+04 1.78726e+04 1.70707e+02 3.46311e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65319e+04 -2.41939e+03 -2.58557e+05 6.16208e+02 -1.43311e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61828e+04 -8.71280e+04 1.61210e+06 3.00723e+02 3.87193e+00 Constr. rmsd 3.14678e-06 DD step 44670999 vol min/aver 0.288 load imb.: force 10.9% pme mesh/force 1.075 Step Time 44671000 89342.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.81837e+03 2.41536e+04 1.78693e+04 1.66630e+02 3.49826e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65876e+04 -2.51752e+03 -2.58059e+05 6.53643e+02 -1.42829e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57005e+04 -8.71284e+04 1.61209e+06 2.98141e+02 -3.16292e+01 Constr. rmsd 3.08472e-06 DD step 44671999 vol min/aver 0.283 load imb.: force 10.9% pme mesh/force 1.078 Step Time 44672000 89344.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50013e+03 2.44513e+04 1.80091e+04 1.53935e+02 3.38707e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64257e+04 -1.94064e+03 -2.59073e+05 6.21332e+02 -1.43465e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57530e+04 -8.77120e+04 1.61198e+06 2.98422e+02 7.01386e+01 Constr. rmsd 3.10011e-06 DD step 44672999 vol min/aver 0.320 load imb.: force 10.3% pme mesh/force 1.074 Step Time 44673000 89346.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33320e+03 2.41327e+04 1.79921e+04 1.96873e+02 3.55357e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64547e+04 -2.20353e+03 -2.58810e+05 6.18942e+02 -1.43732e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55059e+04 -8.82260e+04 1.61203e+06 2.97099e+02 5.14698e+01 Constr. rmsd 3.15960e-06 DD step 44673999 vol min/aver 0.302 load imb.: force 13.0% pme mesh/force 1.044 Step Time 44674000 89348.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50278e+03 2.41742e+04 1.79672e+04 1.64092e+02 3.49807e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64159e+04 -2.38294e+03 -2.59629e+05 6.79212e+02 -1.44611e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53501e+04 -8.92604e+04 1.61223e+06 2.96266e+02 -1.78674e+02 Constr. rmsd 2.94829e-06 DD step 44674999 vol min/aver 0.326 load imb.: force 12.2% pme mesh/force 1.065 Step Time 44675000 89350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65073e+03 2.42808e+04 1.78952e+04 1.63258e+02 3.50247e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64310e+04 -2.04616e+03 -2.59681e+05 6.72869e+02 -1.44131e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49340e+04 -8.91967e+04 1.61232e+06 2.94038e+02 7.21352e+01 Constr. rmsd 2.97344e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44675999 vol min/aver 0.351! load imb.: force 9.5% pme mesh/force 1.083 Step Time 44676000 89352.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48282e+03 2.44700e+04 1.77953e+04 1.73607e+02 3.47549e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65491e+04 -2.76217e+03 -2.59399e+05 6.38327e+02 -1.44576e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54545e+04 -8.91218e+04 1.61242e+06 2.96824e+02 8.27312e+01 Constr. rmsd 2.98473e-06 DD step 44676999 vol min/aver 0.341 load imb.: force 11.3% pme mesh/force 1.087 Step Time 44677000 89354.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47679e+03 2.46365e+04 1.79111e+04 1.60096e+02 3.36975e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61168e+04 -2.09842e+03 -2.59707e+05 6.44461e+02 -1.44490e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53957e+04 -8.90946e+04 1.61244e+06 2.96509e+02 -7.86778e+01 Constr. rmsd 3.07671e-06 DD step 44677999 vol min/aver 0.352 load imb.: force 9.5% pme mesh/force 1.109 Step Time 44678000 89356.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36473e+03 2.43425e+04 1.80069e+04 2.04319e+02 3.45016e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62694e+04 -2.32450e+03 -2.59433e+05 6.23565e+02 -1.44496e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53176e+04 -8.91786e+04 1.61247e+06 2.96092e+02 -1.97146e+02 Constr. rmsd 2.96233e-06 DD step 44678999 vol min/aver 0.340 load imb.: force 9.4% pme mesh/force 1.115 Step Time 44679000 89358.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64139e+03 2.45863e+04 1.79565e+04 1.75384e+02 3.38157e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63265e+04 -2.49208e+03 -2.58858e+05 6.05306e+02 -1.43677e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50528e+04 -8.86239e+04 1.61251e+06 2.94674e+02 -4.23939e+02 Constr. rmsd 2.95884e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44679999 vol min/aver 0.338! load imb.: force 10.7% pme mesh/force 1.064 Step Time 44680000 89360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51188e+03 2.41720e+04 1.80735e+04 1.91969e+02 3.50218e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63129e+04 -2.16504e+03 -2.59196e+05 5.97063e+02 -1.44000e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52792e+04 -8.87206e+04 1.61251e+06 2.95886e+02 4.27539e+02 Constr. rmsd 3.00634e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44680999 vol min/aver 0.347! load imb.: force 11.6% pme mesh/force 1.084 Step Time 44681000 89362.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38078e+03 2.42869e+04 1.79558e+04 1.89634e+02 3.36700e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64438e+04 -2.49123e+03 -2.59969e+05 6.36718e+02 -1.45199e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53820e+04 -8.98174e+04 1.61255e+06 2.96436e+02 -2.12768e+02 Constr. rmsd 2.93701e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44681999 vol min/aver 0.337! load imb.: force 13.7% pme mesh/force 1.091 Step Time 44682000 89364.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46317e+03 2.45922e+04 1.78013e+04 2.19680e+02 3.37304e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62332e+04 -1.45252e+03 -2.60235e+05 6.47485e+02 -1.44357e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56504e+04 -8.87068e+04 1.61281e+06 2.97873e+02 3.87571e+02 Constr. rmsd 3.10471e-06 DD step 44682999 vol min/aver 0.339 load imb.: force 12.8% pme mesh/force 1.090 Step Time 44683000 89366.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60264e+03 2.42860e+04 1.78819e+04 1.96587e+02 3.47311e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63964e+04 -2.47741e+03 -2.58974e+05 6.11192e+02 -1.44003e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53193e+04 -8.86839e+04 1.61287e+06 2.96101e+02 -1.61933e+02 Constr. rmsd 3.14166e-06 DD step 44683999 vol min/aver 0.328 load imb.: force 8.2% pme mesh/force 1.062 Step Time 44684000 89368.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34781e+03 2.48192e+04 1.77856e+04 1.81877e+02 3.33109e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63791e+04 -2.13549e+03 -2.59043e+05 6.27708e+02 -1.43706e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55194e+04 -8.81870e+04 1.61284e+06 2.97172e+02 1.98596e+02 Constr. rmsd 3.03742e-06 DD step 44684999 vol min/aver 0.349 load imb.: force 10.1% pme mesh/force 1.087 Step Time 44685000 89370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58517e+03 2.46356e+04 1.77295e+04 1.64619e+02 3.42823e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66173e+04 -2.90318e+03 -2.58893e+05 6.32827e+02 -1.44003e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53326e+04 -8.86705e+04 1.61275e+06 2.96172e+02 -5.56701e+02 Constr. rmsd 2.91052e-06 DD step 44685999 vol min/aver 0.320 load imb.: force 14.2% pme mesh/force 1.048 Step Time 44686000 89372.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53793e+03 2.43255e+04 1.77131e+04 1.59080e+02 3.47553e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65589e+04 -2.24692e+03 -2.59636e+05 6.13442e+02 -1.44500e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50775e+04 -8.94220e+04 1.61279e+06 2.94807e+02 -2.57258e+02 Constr. rmsd 2.97849e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 44686999 vol min/aver 0.317! load imb.: force 11.7% pme mesh/force 1.092 Step Time 44687000 89374.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51963e+03 2.45159e+04 1.79436e+04 1.58838e+02 3.49494e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63276e+04 -3.02946e+03 -2.59294e+05 6.12005e+02 -1.44751e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54521e+04 -8.92993e+04 1.61279e+06 2.96812e+02 -2.37612e+02 Constr. rmsd 3.07786e-06 DD step 44687999 vol min/aver 0.292 load imb.: force 12.5% pme mesh/force 1.108 Step Time 44688000 89376.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35274e+03 2.44875e+04 1.79884e+04 2.00694e+02 3.42265e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62341e+04 -1.97313e+03 -2.60563e+05 5.83883e+02 -1.45266e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52480e+04 -9.00178e+04 1.61282e+06 2.95719e+02 2.02417e+02 Constr. rmsd 3.02638e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 44688999 vol min/aver 0.277! load imb.: force 9.0% pme mesh/force 1.108 Step Time 44689000 89378.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33442e+03 2.42460e+04 1.78440e+04 2.10538e+02 3.41008e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62874e+04 -2.59034e+03 -2.58969e+05 5.94204e+02 -1.44632e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54399e+04 -8.91924e+04 1.61277e+06 2.96746e+02 5.10513e+01 Constr. rmsd 2.97901e-06 DD step 44689999 vol min/aver 0.296 load imb.: force 11.1% pme mesh/force 1.066 Step Time 44690000 89380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50442e+03 2.42793e+04 1.79901e+04 2.07447e+02 3.48513e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63324e+04 -2.63187e+03 -2.59272e+05 6.50177e+02 -1.44455e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58398e+04 -8.86152e+04 1.61291e+06 2.98886e+02 3.30283e+02 Constr. rmsd 2.97151e-06 DD step 44690999 vol min/aver 0.316 load imb.: force 12.5% pme mesh/force 1.059 Step Time 44691000 89382.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41977e+03 2.41641e+04 1.77063e+04 2.09586e+02 3.45972e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65615e+04 -2.14209e+03 -2.59550e+05 5.91553e+02 -1.44579e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57200e+04 -8.88591e+04 1.61288e+06 2.98245e+02 -4.02415e+02 Constr. rmsd 3.03142e-06 DD step 44691999 vol min/aver 0.312 load imb.: force 10.1% pme mesh/force 1.101 Step Time 44692000 89384.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49664e+03 2.43344e+04 1.76312e+04 1.80356e+02 3.38199e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64835e+04 -2.35402e+03 -2.60190e+05 6.25694e+02 -1.45410e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55937e+04 -8.98167e+04 1.61316e+06 2.97570e+02 4.97617e+02 Constr. rmsd 3.07455e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 44692999 vol min/aver 0.312! load imb.: force 10.8% pme mesh/force 1.103 Step Time 44693000 89386.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50088e+03 2.46563e+04 1.76435e+04 1.71536e+02 3.41029e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63693e+04 -2.48111e+03 -2.59241e+05 6.12551e+02 -1.44358e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49108e+04 -8.94468e+04 1.61320e+06 2.93914e+02 -2.07527e+02 Constr. rmsd 2.96012e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 44693999 vol min/aver 0.304! load imb.: force 7.4% pme mesh/force 1.113 Step Time 44694000 89388.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57840e+03 2.41486e+04 1.77262e+04 1.57932e+02 3.42252e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63783e+04 -1.90159e+03 -2.60470e+05 6.17224e+02 -1.45342e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48535e+04 -9.04888e+04 1.61314e+06 2.93607e+02 1.76824e+01 Constr. rmsd 2.79572e-06 DD step 44694999 vol min/aver 0.318 load imb.: force 7.5% pme mesh/force 1.097 Step Time 44695000 89390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62573e+03 2.42873e+04 1.77938e+04 2.33587e+02 3.31720e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63586e+04 -1.74662e+03 -2.59779e+05 6.33526e+02 -1.44276e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49966e+04 -8.92793e+04 1.61307e+06 2.94374e+02 -6.03208e+01 Constr. rmsd 3.03624e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 44695999 vol min/aver 0.323! load imb.: force 10.2% pme mesh/force 1.107 Step Time 44696000 89392.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52485e+03 2.42038e+04 1.78693e+04 1.86563e+02 3.35076e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65255e+04 -2.30483e+03 -2.59002e+05 6.28030e+02 -1.44018e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52122e+04 -8.88060e+04 1.61312e+06 2.95527e+02 -3.64732e+02 Constr. rmsd 3.10047e-06 DD step 44696999 vol min/aver 0.334 load imb.: force 12.2% pme mesh/force 1.051 Step Time 44697000 89394.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59173e+03 2.43426e+04 1.80090e+04 2.05478e+02 3.44059e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62008e+04 -2.51917e+03 -2.58609e+05 6.16495e+02 -1.43721e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48951e+04 -8.88261e+04 1.61309e+06 2.93830e+02 -4.47395e+02 Constr. rmsd 2.86851e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 44697999 vol min/aver 0.342! load imb.: force 9.4% pme mesh/force 1.081 Step Time 44698000 89396.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36651e+03 2.41797e+04 1.77807e+04 2.28428e+02 3.36821e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64905e+04 -2.47610e+03 -2.59653e+05 5.97242e+02 -1.45118e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56951e+04 -8.94229e+04 1.61323e+06 2.98112e+02 -3.26108e+02 Constr. rmsd 2.88710e-06 DD step 44698999 vol min/aver 0.348 load imb.: force 9.3% pme mesh/force 1.094 Step Time 44699000 89398.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58757e+03 2.43393e+04 1.77445e+04 1.67463e+02 3.46449e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66704e+04 -2.05129e+03 -2.59755e+05 6.05340e+02 -1.44227e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50399e+04 -8.91872e+04 1.61325e+06 2.94605e+02 1.28739e+01 Constr. rmsd 2.99290e-06 DD step 44699999 vol min/aver 0.342 load imb.: force 10.2% pme mesh/force 1.129 Step Time 44700000 89400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60726e+03 2.43962e+04 1.78562e+04 1.98094e+02 3.35035e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63007e+04 -1.94009e+03 -2.59389e+05 6.45904e+02 -1.43974e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57846e+04 -8.81896e+04 1.61323e+06 2.98591e+02 2.47554e+02 Constr. rmsd 2.99894e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 44700999 vol min/aver 0.370! load imb.: force 9.9% pme mesh/force 1.095 Step Time 44701000 89402.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39502e+03 2.40809e+04 1.79187e+04 2.12619e+02 3.41958e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63682e+04 -1.85120e+03 -2.59710e+05 6.64134e+02 -1.44503e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58015e+04 -8.87010e+04 1.61328e+06 2.98682e+02 5.89416e+02 Constr. rmsd 2.95266e-06 DD step 44701999 vol min/aver 0.353 load imb.: force 9.0% pme mesh/force 1.113 Step Time 44702000 89404.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33681e+03 2.43637e+04 1.78477e+04 1.70068e+02 3.36693e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65583e+04 -2.01549e+03 -2.59461e+05 6.60168e+02 -1.44173e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47377e+04 -8.94350e+04 1.61323e+06 2.92988e+02 2.27071e+01 Constr. rmsd 3.04249e-06 DD step 44702999 vol min/aver 0.358 load imb.: force 11.5% pme mesh/force 1.094 Step Time 44703000 89406.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54221e+03 2.44437e+04 1.77534e+04 1.54601e+02 3.38319e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66930e+04 -2.12335e+03 -2.59955e+05 6.22458e+02 -1.44485e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58198e+04 -8.86656e+04 1.61340e+06 2.98780e+02 4.27814e+02 Constr. rmsd 2.94633e-06 DD step 44703999 vol min/aver 0.351 load imb.: force 8.6% pme mesh/force 1.080 Step Time 44704000 89408.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42029e+03 2.43505e+04 1.77544e+04 1.94451e+02 3.45720e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64900e+04 -1.88773e+03 -2.59256e+05 6.47529e+02 -1.43829e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56828e+04 -8.81461e+04 1.61341e+06 2.98046e+02 3.07340e+02 Constr. rmsd 3.14100e-06 DD step 44704999 vol min/aver 0.344 load imb.: force 9.9% pme mesh/force 1.074 Step Time 44705000 89410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55082e+03 2.44452e+04 1.78486e+04 1.38789e+02 3.44512e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62842e+04 -2.33453e+03 -2.59076e+05 6.49073e+02 -1.44048e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57431e+04 -8.83053e+04 1.61344e+06 2.98369e+02 9.55572e+01 Constr. rmsd 3.16005e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44705999 vol min/aver 0.343! load imb.: force 9.7% pme mesh/force 1.073 Step Time 44706000 89412.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45820e+03 2.43438e+04 1.79680e+04 1.73955e+02 3.49621e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63324e+04 -2.62359e+03 -2.58412e+05 6.01227e+02 -1.43662e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53197e+04 -8.83425e+04 1.61346e+06 2.96103e+02 -3.21011e+02 Constr. rmsd 3.07527e-06 DD step 44706999 vol min/aver 0.342 load imb.: force 9.2% pme mesh/force 1.081 Step Time 44707000 89414.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43455e+03 2.40507e+04 1.77316e+04 1.83985e+02 3.42293e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64676e+04 -1.76643e+03 -2.61168e+05 5.97399e+02 -1.46046e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45062e+04 -9.15393e+04 1.61350e+06 2.91748e+02 -4.64573e+02 Constr. rmsd 2.96591e-06 DD step 44707999 vol min/aver 0.337 load imb.: force 12.1% pme mesh/force 1.045 Step Time 44708000 89416.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41496e+03 2.38500e+04 1.78336e+04 1.89696e+02 3.41083e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63919e+04 -3.63709e+03 -2.58534e+05 6.33266e+02 -1.45447e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46051e+04 -9.08417e+04 1.61351e+06 2.92278e+02 -4.43357e+02 Constr. rmsd 2.94770e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 44708999 vol min/aver 0.343! load imb.: force 12.3% pme mesh/force 1.067 Step Time 44709000 89418.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58858e+03 2.42343e+04 1.76014e+04 1.56978e+02 3.38761e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65303e+04 -2.77058e+03 -2.58742e+05 6.43767e+02 -1.44370e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53570e+04 -8.90126e+04 1.61345e+06 2.96303e+02 -7.01411e+02 Constr. rmsd 3.06380e-06 DD step 44709999 vol min/aver 0.354 load imb.: force 12.4% pme mesh/force 1.062 Step Time 44710000 89420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52807e+03 2.42966e+04 1.76046e+04 1.60849e+02 3.47288e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62632e+04 -1.83921e+03 -2.59926e+05 6.50634e+02 -1.44789e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52234e+04 -8.95654e+04 1.61356e+06 2.95588e+02 -4.79765e+01 Constr. rmsd 2.92228e-06 DD step 44710999 vol min/aver 0.360 load imb.: force 10.2% pme mesh/force 1.080 Step Time 44711000 89422.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61682e+03 2.46969e+04 1.79654e+04 1.82387e+02 3.47527e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63656e+04 -2.83122e+03 -2.58822e+05 6.23293e+02 -1.43728e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59322e+04 -8.77954e+04 1.61375e+06 2.99381e+02 -2.41068e+02 Constr. rmsd 2.95066e-06 DD step 44711999 vol min/aver 0.364 load imb.: force 9.8% pme mesh/force 1.109 Step Time 44712000 89424.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59265e+03 2.48596e+04 1.77463e+04 1.78642e+02 3.37035e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61649e+04 -2.23116e+03 -2.58176e+05 6.18385e+02 -1.42876e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50857e+04 -8.77901e+04 1.61374e+06 2.94850e+02 -2.33811e+01 Constr. rmsd 3.01397e-06 DD step 44712999 vol min/aver 0.358 load imb.: force 14.1% pme mesh/force 1.049 Step Time 44713000 89426.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45926e+03 2.42311e+04 1.79712e+04 1.44927e+02 3.50597e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64696e+04 -2.04340e+03 -2.59456e+05 6.13208e+02 -1.44104e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56403e+04 -8.84642e+04 1.61380e+06 2.97819e+02 8.94767e+01 Constr. rmsd 3.05409e-06 DD step 44713999 vol min/aver 0.352 load imb.: force 9.9% pme mesh/force 1.114 Step Time 44714000 89428.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60605e+03 2.41205e+04 1.77279e+04 2.04456e+02 3.37332e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62575e+04 -2.55125e+03 -2.58931e+05 6.30286e+02 -1.44562e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46082e+04 -8.99539e+04 1.61374e+06 2.92295e+02 -6.92049e+02 Constr. rmsd 2.93134e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44714999 vol min/aver 0.332! load imb.: force 9.7% pme mesh/force 1.103 Step Time 44715000 89430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64643e+03 2.41488e+04 1.78805e+04 1.54718e+02 3.40951e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65982e+04 -2.38159e+03 -2.59473e+05 6.67248e+02 -1.44350e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51913e+04 -8.91582e+04 1.61393e+06 2.95416e+02 -4.35249e+02 Constr. rmsd 2.86622e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44715999 vol min/aver 0.336! load imb.: force 9.5% pme mesh/force 1.103 Step Time 44716000 89432.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63369e+03 2.47971e+04 1.75011e+04 1.82707e+02 3.42721e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65633e+04 -2.83125e+03 -2.58741e+05 6.06434e+02 -1.43861e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58631e+04 -8.79975e+04 1.61389e+06 2.99012e+02 -4.85248e+02 Constr. rmsd 3.04948e-06 DD step 44716999 vol min/aver 0.339 load imb.: force 13.1% pme mesh/force 1.071 Step Time 44717000 89434.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51951e+03 2.46739e+04 1.80172e+04 1.85675e+02 3.31233e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62833e+04 -2.51839e+03 -2.58572e+05 6.03707e+02 -1.43495e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60531e+04 -8.74415e+04 1.61392e+06 3.00028e+02 -4.47438e+02 Constr. rmsd 2.98754e-06 DD step 44717999 vol min/aver 0.340 load imb.: force 10.0% pme mesh/force 1.075 Step Time 44718000 89436.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42225e+03 2.42367e+04 1.79268e+04 1.99946e+02 3.54871e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65193e+04 -1.83247e+03 -2.59077e+05 6.19239e+02 -1.43436e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50555e+04 -8.83806e+04 1.61389e+06 2.94689e+02 3.91512e+02 Constr. rmsd 2.98926e-06 DD step 44718999 vol min/aver 0.309 load imb.: force 8.8% pme mesh/force 1.103 Step Time 44719000 89438.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48417e+03 2.43419e+04 1.78373e+04 2.31006e+02 3.41553e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63957e+04 -2.59369e+03 -2.58833e+05 6.17978e+02 -1.44103e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58387e+04 -8.82643e+04 1.61399e+06 2.98881e+02 -4.51569e+01 Constr. rmsd 2.97695e-06 DD step 44719999 vol min/aver 0.333 load imb.: force 15.3% pme mesh/force 1.090 Step Time 44720000 89440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59869e+03 2.45427e+04 1.80095e+04 1.86881e+02 3.46762e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62964e+04 -2.73285e+03 -2.59022e+05 6.27762e+02 -1.44025e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48632e+04 -8.91620e+04 1.61400e+06 2.93659e+02 -4.29530e+02 Constr. rmsd 2.92627e-06 DD step 44720999 vol min/aver 0.312 load imb.: force 13.4% pme mesh/force 1.097 Step Time 44721000 89442.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46962e+03 2.47472e+04 1.78274e+04 1.70652e+02 3.40299e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64433e+04 -3.13003e+03 -2.58247e+05 6.58531e+02 -1.43657e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59514e+04 -8.77060e+04 1.61397e+06 2.99484e+02 -5.10466e+02 Constr. rmsd 3.02359e-06 DD step 44721999 vol min/aver 0.319 load imb.: force 11.4% pme mesh/force 1.102 Step Time 44722000 89444.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48258e+03 2.42620e+04 1.77274e+04 1.69992e+02 3.35269e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63320e+04 -2.17636e+03 -2.59406e+05 6.80924e+02 -1.44574e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57358e+04 -8.88387e+04 1.61385e+06 2.98330e+02 -9.76082e+01 Constr. rmsd 3.05398e-06 DD step 44722999 vol min/aver 0.357 load imb.: force 9.5% pme mesh/force 1.104 Step Time 44723000 89446.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44008e+03 2.42217e+04 1.78163e+04 1.75002e+02 3.60525e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64792e+04 -2.43501e+03 -2.59078e+05 6.40575e+02 -1.44134e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56177e+04 -8.85168e+04 1.61416e+06 2.97698e+02 1.53026e+02 Constr. rmsd 3.06805e-06 DD step 44723999 vol min/aver 0.370 load imb.: force 11.6% pme mesh/force 1.077 Step Time 44724000 89448.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42834e+03 2.46493e+04 1.79221e+04 2.05069e+02 3.42213e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63391e+04 -2.04954e+03 -2.59282e+05 6.26503e+02 -1.43739e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52501e+04 -8.84887e+04 1.61409e+06 2.95730e+02 2.61475e+02 Constr. rmsd 3.03712e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44724999 vol min/aver 0.374! load imb.: force 10.3% pme mesh/force 1.094 Step Time 44725000 89450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51046e+03 2.46858e+04 1.79925e+04 1.45291e+02 3.36973e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65295e+04 -1.95737e+03 -2.58794e+05 5.93503e+02 -1.42925e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55452e+04 -8.73794e+04 1.61406e+06 2.97310e+02 -2.78117e+02 Constr. rmsd 3.01560e-06 DD step 44725999 vol min/aver 0.361 load imb.: force 11.7% pme mesh/force 1.096 Step Time 44726000 89452.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45799e+03 2.42354e+04 1.78449e+04 1.97827e+02 3.47226e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65021e+04 -2.76512e+03 -2.58434e+05 6.28287e+02 -1.43860e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50376e+04 -8.88224e+04 1.61408e+06 2.94593e+02 -1.65175e+02 Constr. rmsd 3.06225e-06 DD step 44726999 vol min/aver 0.349 load imb.: force 12.7% pme mesh/force 1.125 Step Time 44727000 89454.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49541e+03 2.42716e+04 1.78525e+04 1.69618e+02 3.44363e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65254e+04 -2.29920e+03 -2.58851e+05 6.07662e+02 -1.43785e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49400e+04 -8.88447e+04 1.61417e+06 2.94070e+02 1.61551e+02 Constr. rmsd 2.90167e-06 DD step 44727999 vol min/aver 0.334 load imb.: force 11.2% pme mesh/force 1.099 Step Time 44728000 89456.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53644e+03 2.41814e+04 1.79197e+04 2.01959e+02 3.36185e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64580e+04 -2.13096e+03 -2.59402e+05 6.27027e+02 -1.44247e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49984e+04 -8.92482e+04 1.61422e+06 2.94383e+02 3.35771e+01 Constr. rmsd 3.07839e-06 DD step 44728999 vol min/aver 0.328 load imb.: force 14.7% pme mesh/force 1.045 Step Time 44729000 89458.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38238e+03 2.44497e+04 1.79688e+04 2.03953e+02 3.46180e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66048e+04 -1.92316e+03 -2.59431e+05 6.35242e+02 -1.43648e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47926e+04 -8.88550e+04 1.61415e+06 2.93282e+02 -9.93163e+01 Constr. rmsd 2.95260e-06 DD step 44729999 vol min/aver 0.356 load imb.: force 11.7% pme mesh/force 1.107 Step Time 44730000 89460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62937e+03 2.42624e+04 1.78815e+04 1.61827e+02 3.45156e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64401e+04 -2.32155e+03 -2.58926e+05 6.43934e+02 -1.43777e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54925e+04 -8.82845e+04 1.61417e+06 2.97028e+02 8.71358e+00 Constr. rmsd 2.98208e-06 DD step 44730999 vol min/aver 0.339 load imb.: force 13.4% pme mesh/force 1.153 Step Time 44731000 89462.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61655e+03 2.42555e+04 1.79692e+04 1.86851e+02 3.46770e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64996e+04 -2.57671e+03 -2.58923e+05 6.18766e+02 -1.43886e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62007e+04 -8.76852e+04 1.61424e+06 3.00818e+02 -8.50873e+01 Constr. rmsd 3.12064e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44731999 vol min/aver 0.336! load imb.: force 9.7% pme mesh/force 1.135 Step Time 44732000 89464.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.73447e+03 2.43137e+04 1.78946e+04 1.80143e+02 3.36967e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63659e+04 -2.66750e+03 -2.59090e+05 6.84926e+02 -1.44214e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56352e+04 -8.85785e+04 1.61439e+06 2.97792e+02 -2.66743e+02 Constr. rmsd 3.03163e-06 DD step 44732999 vol min/aver 0.353 load imb.: force 9.9% pme mesh/force 1.092 Step Time 44733000 89466.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59896e+03 2.40399e+04 1.78131e+04 2.28207e+02 3.38117e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63927e+04 -1.90538e+03 -2.60236e+05 6.49241e+02 -1.45038e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52167e+04 -8.98212e+04 1.61451e+06 2.95552e+02 -2.72386e+02 Constr. rmsd 2.92026e-06 DD step 44733999 vol min/aver 0.354 load imb.: force 11.0% pme mesh/force 1.071 Step Time 44734000 89468.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48225e+03 2.42552e+04 1.78418e+04 1.74771e+02 3.44837e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64948e+04 -2.51566e+03 -2.59301e+05 5.74048e+02 -1.44546e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57086e+04 -8.88373e+04 1.61464e+06 2.98184e+02 -2.24670e+02 Constr. rmsd 3.05053e-06 DD step 44734999 vol min/aver 0.331 load imb.: force 10.9% pme mesh/force 1.083 Step Time 44735000 89470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26526e+03 2.43318e+04 1.77734e+04 1.72852e+02 3.42049e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65939e+04 -2.41337e+03 -2.60355e+05 6.41406e+02 -1.45570e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53374e+04 -9.02324e+04 1.61465e+06 2.96197e+02 2.32510e+02 Constr. rmsd 2.80250e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44735999 vol min/aver 0.335! load imb.: force 11.2% pme mesh/force 1.057 Step Time 44736000 89472.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53208e+03 2.42889e+04 1.79310e+04 2.08873e+02 3.50782e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64949e+04 -3.02104e+03 -2.59202e+05 6.11676e+02 -1.44648e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53426e+04 -8.93051e+04 1.61466e+06 2.96225e+02 -4.01741e+02 Constr. rmsd 2.91572e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44736999 vol min/aver 0.327! load imb.: force 12.0% pme mesh/force 1.102 Step Time 44737000 89474.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41822e+03 2.43831e+04 1.79233e+04 1.73553e+02 3.38233e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62222e+04 -2.64914e+03 -2.59579e+05 6.27852e+02 -1.45097e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57108e+04 -8.93866e+04 1.61460e+06 2.98196e+02 -4.45236e+02 Constr. rmsd 3.12694e-06 DD step 44737999 vol min/aver 0.332 load imb.: force 13.7% pme mesh/force 1.116 Step Time 44738000 89476.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24628e+03 2.40894e+04 1.79618e+04 1.70333e+02 3.55428e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66010e+04 -2.79886e+03 -2.59272e+05 6.49789e+02 -1.44798e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54998e+04 -8.92986e+04 1.61467e+06 2.97067e+02 6.13336e+01 Constr. rmsd 2.93856e-06 DD step 44738999 vol min/aver 0.329 load imb.: force 12.5% pme mesh/force 1.053 Step Time 44739000 89478.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52655e+03 2.42998e+04 1.79818e+04 1.85753e+02 3.38199e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62997e+04 -2.55405e+03 -2.59248e+05 6.31946e+02 -1.44495e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49301e+04 -8.95649e+04 1.61455e+06 2.94017e+02 -4.55810e+02 Constr. rmsd 3.06945e-06 DD step 44739999 vol min/aver 0.331 load imb.: force 10.9% pme mesh/force 1.072 Step Time 44740000 89480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52036e+03 2.40134e+04 1.78738e+04 2.08663e+02 3.38876e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65390e+04 -2.05883e+03 -2.59837e+05 6.48020e+02 -1.44704e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47827e+04 -8.99214e+04 1.61465e+06 2.93228e+02 -3.80665e+02 Constr. rmsd 3.03390e-06 DD step 44740999 vol min/aver 0.334 load imb.: force 9.9% pme mesh/force 1.099 Step Time 44741000 89482.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57636e+03 2.45361e+04 1.81662e+04 2.01954e+02 3.34550e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62160e+04 -2.47857e+03 -2.58735e+05 6.23808e+02 -1.43548e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53802e+04 -8.81675e+04 1.61463e+06 2.96427e+02 -7.33460e+01 Constr. rmsd 3.08106e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 44741999 vol min/aver 0.334! load imb.: force 10.4% pme mesh/force 1.091 Step Time 44742000 89484.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56524e+03 2.45014e+04 1.78652e+04 2.05637e+02 3.29710e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62656e+04 -2.50108e+03 -2.59132e+05 6.19012e+02 -1.44314e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52070e+04 -8.91071e+04 1.61471e+06 2.95500e+02 -1.40771e+02 Constr. rmsd 2.93032e-06 DD step 44742999 vol min/aver 0.339 load imb.: force 11.9% pme mesh/force 1.054 Step Time 44743000 89486.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53606e+03 2.41770e+04 1.78851e+04 1.83932e+02 3.42652e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64815e+04 -1.68349e+03 -2.60693e+05 6.45764e+02 -1.45040e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49929e+04 -9.00475e+04 1.61477e+06 2.94354e+02 1.59341e+02 Constr. rmsd 3.04412e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 44743999 vol min/aver 0.338! load imb.: force 9.3% pme mesh/force 1.081 Step Time 44744000 89488.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49505e+03 2.43796e+04 1.78835e+04 1.70654e+02 3.48538e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64676e+04 -2.67598e+03 -2.59495e+05 6.13580e+02 -1.44675e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.40804e+04 -9.05951e+04 1.61485e+06 2.89469e+02 -1.55521e+02 Constr. rmsd 2.89778e-06 DD step 44744999 vol min/aver 0.338 load imb.: force 14.6% pme mesh/force 1.033 Step Time 44745000 89490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56413e+03 2.43845e+04 1.79649e+04 2.15837e+02 3.34332e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65128e+04 -2.90795e+03 -2.59060e+05 6.51354e+02 -1.44331e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54161e+04 -8.89147e+04 1.61491e+06 2.96619e+02 -5.88105e+02 Constr. rmsd 2.95185e-06 DD step 44745999 vol min/aver 0.334 load imb.: force 10.9% pme mesh/force 1.090 Step Time 44746000 89492.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39798e+03 2.43563e+04 1.80040e+04 1.56110e+02 3.47838e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65126e+04 -2.47179e+03 -2.59831e+05 6.04279e+02 -1.44793e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45714e+04 -9.02217e+04 1.61499e+06 2.92097e+02 -6.58116e+01 Constr. rmsd 2.88323e-06 DD step 44746999 vol min/aver 0.339 load imb.: force 11.7% pme mesh/force 1.093 Step Time 44747000 89494.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47859e+03 2.41547e+04 1.80059e+04 2.36152e+02 3.49725e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62139e+04 -2.05350e+03 -2.59922e+05 6.08259e+02 -1.44780e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56927e+04 -8.90878e+04 1.61510e+06 2.98099e+02 2.37640e+02 Constr. rmsd 2.90758e-06 DD step 44747999 vol min/aver 0.357 load imb.: force 10.7% pme mesh/force 1.076 Step Time 44748000 89496.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48832e+03 2.40495e+04 1.81490e+04 2.08492e+02 3.39419e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64505e+04 -2.61962e+03 -2.59462e+05 5.75292e+02 -1.44767e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52707e+04 -8.94959e+04 1.61514e+06 2.95840e+02 -2.52306e+02 Constr. rmsd 2.97394e-06 DD step 44748999 vol min/aver 0.325 load imb.: force 13.4% pme mesh/force 1.118 Step Time 44749000 89498.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44142e+03 2.39863e+04 1.79084e+04 1.55787e+02 3.54242e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66672e+04 -2.46713e+03 -2.59229e+05 6.45070e+02 -1.44349e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53203e+04 -8.90291e+04 1.61510e+06 2.96106e+02 3.33152e+02 Constr. rmsd 3.07207e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44749999 vol min/aver 0.351! load imb.: force 10.4% pme mesh/force 1.125 Step Time 44750000 89500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35197e+03 2.44668e+04 1.78716e+04 1.87225e+02 3.46218e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65361e+04 -1.71381e+03 -2.59660e+05 6.33725e+02 -1.43864e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54313e+04 -8.84329e+04 1.61503e+06 2.96700e+02 5.55361e+02 Constr. rmsd 3.06720e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44750999 vol min/aver 0.332! load imb.: force 13.9% pme mesh/force 1.091 Step Time 44751000 89502.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45314e+03 2.44009e+04 1.78666e+04 1.95040e+02 3.41240e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63144e+04 -1.83716e+03 -2.58995e+05 6.31351e+02 -1.43559e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57444e+04 -8.78142e+04 1.61487e+06 2.98376e+02 3.05676e+02 Constr. rmsd 3.02618e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44751999 vol min/aver 0.337! load imb.: force 10.8% pme mesh/force 1.113 Step Time 44752000 89504.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69021e+03 2.40034e+04 1.77983e+04 2.15016e+02 3.51817e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65079e+04 -1.74288e+03 -2.59641e+05 6.54548e+02 -1.43996e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59847e+04 -8.80117e+04 1.61498e+06 2.99662e+02 -8.11003e+01 Constr. rmsd 3.11458e-06 DD step 44752999 vol min/aver 0.334 load imb.: force 9.8% pme mesh/force 1.067 Step Time 44753000 89506.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48888e+03 2.43218e+04 1.78670e+04 1.90805e+02 3.40608e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65744e+04 -2.39061e+03 -2.59157e+05 6.60901e+02 -1.44038e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55233e+04 -8.85149e+04 1.61506e+06 2.97192e+02 -2.06699e+02 Constr. rmsd 3.09769e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44753999 vol min/aver 0.340! load imb.: force 11.0% pme mesh/force 1.084 Step Time 44754000 89508.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42363e+03 2.44069e+04 1.77978e+04 1.58312e+02 3.39088e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67254e+04 -2.50222e+03 -2.58845e+05 6.16590e+02 -1.43828e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51321e+04 -8.86960e+04 1.61501e+06 2.95099e+02 -1.32351e+02 Constr. rmsd 2.98864e-06 DD step 44754999 vol min/aver 0.356 load imb.: force 9.3% pme mesh/force 1.104 Step Time 44755000 89510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69802e+03 2.44526e+04 1.81510e+04 1.55464e+02 3.43053e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64199e+04 -2.33391e+03 -2.59046e+05 6.20401e+02 -1.43452e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43490e+04 -8.91028e+04 1.61518e+06 2.90907e+02 -1.85075e+02 Constr. rmsd 2.79855e-06 DD step 44755999 vol min/aver 0.359 load imb.: force 12.7% pme mesh/force 1.045 Step Time 44756000 89512.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69585e+03 2.46277e+04 1.78549e+04 1.84588e+02 3.41363e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61881e+04 -2.14138e+03 -2.59578e+05 6.01880e+02 -1.44153e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48111e+04 -8.93415e+04 1.61530e+06 2.93380e+02 -5.04976e+02 Constr. rmsd 2.83718e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44756999 vol min/aver 0.362! load imb.: force 7.3% pme mesh/force 1.112 Step Time 44757000 89514.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42845e+03 2.39815e+04 1.77587e+04 2.03698e+02 3.49071e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65063e+04 -2.55499e+03 -2.59403e+05 6.54045e+02 -1.44934e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47182e+04 -9.02161e+04 1.61522e+06 2.92883e+02 -2.39831e+02 Constr. rmsd 2.95997e-06 DD step 44757999 vol min/aver 0.355 load imb.: force 11.3% pme mesh/force 1.096 Step Time 44758000 89516.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49143e+03 2.44260e+04 1.80265e+04 1.66007e+02 3.34071e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66166e+04 -2.70777e+03 -2.58622e+05 6.37367e+02 -1.43625e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50964e+04 -8.85288e+04 1.61515e+06 2.94908e+02 -5.63677e+02 Constr. rmsd 3.04941e-06 DD step 44758999 vol min/aver 0.334 load imb.: force 12.1% pme mesh/force 1.098 Step Time 44759000 89518.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56431e+03 2.46810e+04 1.81045e+04 1.49753e+02 3.33840e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63375e+04 -1.97011e+03 -2.59064e+05 6.21956e+02 -1.43237e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50133e+04 -8.82232e+04 1.61515e+06 2.94463e+02 -3.11434e+02 Constr. rmsd 2.95560e-06 DD step 44759999 vol min/aver 0.339 load imb.: force 10.7% pme mesh/force 1.082 Step Time 44760000 89520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49922e+03 2.44548e+04 1.80722e+04 2.38487e+02 3.48967e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63839e+04 -1.92546e+03 -2.59333e+05 6.84201e+02 -1.43436e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57978e+04 -8.76386e+04 1.61522e+06 2.98662e+02 -3.23791e+01 Constr. rmsd 3.08336e-06 DD step 44760999 vol min/aver 0.355 load imb.: force 11.4% pme mesh/force 1.064 Step Time 44761000 89522.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56476e+03 2.44036e+04 1.81536e+04 1.88760e+02 3.48867e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64788e+04 -2.16020e+03 -2.58389e+05 6.28786e+02 -1.42642e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58058e+04 -8.68364e+04 1.61524e+06 2.98705e+02 -2.87743e+02 Constr. rmsd 3.11435e-06 DD step 44761999 vol min/aver 0.352 load imb.: force 8.7% pme mesh/force 1.071 Step Time 44762000 89524.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47788e+03 2.44277e+04 1.80267e+04 1.78519e+02 3.29071e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63689e+04 -1.43528e+03 -2.60340e+05 6.39662e+02 -1.44365e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.65522e+04 -8.78128e+04 1.61535e+06 3.02700e+02 1.67915e+02 Constr. rmsd 2.98838e-06 DD step 44762999 vol min/aver 0.344 load imb.: force 13.7% pme mesh/force 1.109 Step Time 44763000 89526.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54951e+03 2.44687e+04 1.80438e+04 1.57518e+02 3.47254e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67157e+04 -1.73822e+03 -2.59832e+05 6.40007e+02 -1.43522e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49450e+04 -8.85772e+04 1.61538e+06 2.94097e+02 2.64958e+02 Constr. rmsd 3.03450e-06 DD step 44763999 vol min/aver 0.347 load imb.: force 11.3% pme mesh/force 1.108 Step Time 44764000 89528.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54740e+03 2.45790e+04 1.78692e+04 2.02450e+02 3.39093e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66627e+04 -2.30491e+03 -2.59074e+05 6.45632e+02 -1.43482e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53544e+04 -8.81274e+04 1.61537e+06 2.96288e+02 4.47805e+00 Constr. rmsd 2.84333e-06 DD step 44764999 vol min/aver 0.339 load imb.: force 10.0% pme mesh/force 1.105 Step Time 44765000 89530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52615e+03 2.47460e+04 1.79023e+04 1.62194e+02 3.33186e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66634e+04 -2.21675e+03 -2.58617e+05 6.22898e+02 -1.42879e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49337e+04 -8.79452e+04 1.61537e+06 2.94037e+02 1.96581e+01 Constr. rmsd 2.89588e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 44765999 vol min/aver 0.343! load imb.: force 10.1% pme mesh/force 1.094 Step Time 44766000 89532.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27217e+03 2.44014e+04 1.80556e+04 1.80353e+02 3.52016e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65578e+04 -2.44787e+03 -2.59016e+05 5.90732e+02 -1.43885e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50672e+04 -8.88182e+04 1.61554e+06 2.94751e+02 2.56108e+02 Constr. rmsd 2.94151e-06 DD step 44766999 vol min/aver 0.354 load imb.: force 11.8% pme mesh/force 1.094 Step Time 44767000 89534.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53010e+03 2.41922e+04 1.80412e+04 2.29119e+02 3.39678e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67299e+04 -1.96761e+03 -2.59696e+05 6.32286e+02 -1.43912e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50218e+04 -8.88907e+04 1.61559e+06 2.94508e+02 1.14577e+02 Constr. rmsd 3.03487e-06 DD step 44767999 vol min/aver 0.344 load imb.: force 13.8% pme mesh/force 1.063 Step Time 44768000 89536.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45204e+03 2.41308e+04 1.79641e+04 2.16236e+02 3.59347e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67514e+04 -1.65155e+03 -2.60166e+05 6.36304e+02 -1.44073e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51921e+04 -8.88806e+04 1.61574e+06 2.95420e+02 1.91751e+02 Constr. rmsd 3.01410e-06 DD step 44768999 vol min/aver 0.331 load imb.: force 8.3% pme mesh/force 1.079 Step Time 44769000 89538.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54361e+03 2.46427e+04 1.79144e+04 2.03106e+02 3.44511e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65871e+04 -2.53179e+03 -2.59581e+05 6.20335e+02 -1.44156e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60825e+04 -8.80740e+04 1.61580e+06 3.00186e+02 -2.28507e+02 Constr. rmsd 3.10112e-06 DD step 44769999 vol min/aver 0.350 load imb.: force 11.1% pme mesh/force 1.090 Step Time 44770000 89540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38067e+03 2.44243e+04 1.80172e+04 1.63650e+02 3.43105e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66890e+04 -2.09981e+03 -2.59728e+05 5.81410e+02 -1.44140e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52522e+04 -8.88879e+04 1.61587e+06 2.95742e+02 -2.50660e+02 Constr. rmsd 2.94148e-06 DD step 44770999 vol min/aver 0.345 load imb.: force 9.8% pme mesh/force 1.110 Step Time 44771000 89542.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68337e+03 2.40088e+04 1.79657e+04 1.64865e+02 3.42168e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67571e+04 -1.52939e+03 -2.60759e+05 6.31879e+02 -1.44655e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51407e+04 -8.95144e+04 1.61602e+06 2.95145e+02 2.92941e+02 Constr. rmsd 3.02250e-06 DD step 44771999 vol min/aver 0.320 load imb.: force 12.4% pme mesh/force 1.042 Step Time 44772000 89544.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57663e+03 2.43458e+04 1.79953e+04 2.09755e+02 3.38306e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63308e+04 -2.22766e+03 -2.59655e+05 6.11401e+02 -1.44429e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49399e+04 -8.94895e+04 1.61598e+06 2.94070e+02 -4.97981e+02 Constr. rmsd 2.95343e-06 DD step 44772999 vol min/aver 0.324 load imb.: force 9.9% pme mesh/force 1.098 Step Time 44773000 89546.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58206e+03 2.47753e+04 1.79422e+04 1.78346e+02 3.43031e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67121e+04 -2.11215e+03 -2.59935e+05 6.47746e+02 -1.43779e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49190e+04 -8.88604e+04 1.61616e+06 2.93958e+02 3.90036e+02 Constr. rmsd 2.90505e-06 DD step 44773999 vol min/aver 0.330 load imb.: force 9.3% pme mesh/force 1.115 Step Time 44774000 89548.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49675e+03 2.44576e+04 1.80057e+04 1.87415e+02 3.39004e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64248e+04 -1.84583e+03 -2.60853e+05 5.89805e+02 -1.45147e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55397e+04 -8.96070e+04 1.61629e+06 2.97280e+02 9.45920e+01 Constr. rmsd 2.96514e-06 DD step 44774999 vol min/aver 0.344 load imb.: force 13.4% pme mesh/force 1.047 Step Time 44775000 89550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27229e+03 2.44893e+04 1.80931e+04 1.76822e+02 3.38409e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64863e+04 -2.74469e+03 -2.58908e+05 6.12530e+02 -1.44138e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50027e+04 -8.91354e+04 1.61621e+06 2.94406e+02 3.89845e+02 Constr. rmsd 3.03096e-06 DD step 44775999 vol min/aver 0.351 load imb.: force 11.4% pme mesh/force 1.092 Step Time 44776000 89552.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51943e+03 2.43693e+04 1.80905e+04 1.79319e+02 3.47182e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65333e+04 -2.50143e+03 -2.58991e+05 6.11587e+02 -1.43717e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54311e+04 -8.82857e+04 1.61633e+06 2.96699e+02 3.81031e+01 Constr. rmsd 3.03131e-06 DD step 44776999 vol min/aver 0.331 load imb.: force 8.2% pme mesh/force 1.114 Step Time 44777000 89554.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33268e+03 2.45945e+04 1.81062e+04 1.73038e+02 3.40312e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60762e+04 -2.62510e+03 -2.58531e+05 5.95838e+02 -1.43874e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49035e+04 -8.89708e+04 1.61620e+06 2.93875e+02 5.85117e+01 Constr. rmsd 3.06772e-06 DD step 44777999 vol min/aver 0.331 load imb.: force 11.7% pme mesh/force 1.096 Step Time 44778000 89556.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43749e+03 2.39672e+04 1.80661e+04 1.96372e+02 3.41916e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63064e+04 -1.98701e+03 -2.59391e+05 6.76515e+02 -1.44309e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51163e+04 -8.91925e+04 1.61629e+06 2.95014e+02 6.44778e+02 Constr. rmsd 3.03718e-06 DD step 44778999 vol min/aver 0.337 load imb.: force 11.1% pme mesh/force 1.086 Step Time 44779000 89558.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39258e+03 2.41445e+04 1.80269e+04 1.44588e+02 3.46449e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61679e+04 -2.12476e+03 -2.59542e+05 6.28883e+02 -1.44697e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45949e+04 -9.01021e+04 1.61636e+06 2.92223e+02 4.94360e+02 Constr. rmsd 3.12919e-06 DD step 44779999 vol min/aver 0.353 load imb.: force 9.2% pme mesh/force 1.104 Step Time 44780000 89560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63663e+03 2.46356e+04 1.78415e+04 1.92731e+02 3.38006e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64815e+04 -2.22101e+03 -2.59830e+05 5.66414e+02 -1.44317e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59084e+04 -8.84082e+04 1.61633e+06 2.99254e+02 -5.47844e+01 Constr. rmsd 3.05949e-06 DD step 44780999 vol min/aver 0.358 load imb.: force 10.9% pme mesh/force 1.101 Step Time 44781000 89562.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46971e+03 2.44254e+04 1.79313e+04 1.69491e+02 3.38006e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62893e+04 -2.05914e+03 -2.59738e+05 6.25223e+02 -1.44507e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51039e+04 -8.94030e+04 1.61648e+06 2.94948e+02 -2.32674e+01 Constr. rmsd 3.04015e-06 DD step 44781999 vol min/aver 0.349 load imb.: force 13.0% pme mesh/force 1.106 Step Time 44782000 89564.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50602e+03 2.41783e+04 1.78169e+04 1.49475e+02 3.48737e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63760e+04 -2.36011e+03 -2.60018e+05 6.30908e+02 -1.45233e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45593e+04 -9.06741e+04 1.61638e+06 2.92033e+02 1.70781e+01 Constr. rmsd 3.00677e-06 DD step 44782999 vol min/aver 0.354 load imb.: force 11.0% pme mesh/force 1.088 Step Time 44783000 89566.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57725e+03 2.45179e+04 1.79553e+04 1.94916e+02 3.48097e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63311e+04 -2.17656e+03 -2.58757e+05 6.39940e+02 -1.43236e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53771e+04 -8.78592e+04 1.61634e+06 2.96410e+02 -9.98606e+01 Constr. rmsd 3.10597e-06 DD step 44783999 vol min/aver 0.360 load imb.: force 12.9% pme mesh/force 1.106 Step Time 44784000 89568.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47638e+03 2.45175e+04 1.77674e+04 1.46269e+02 3.35767e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62529e+04 -1.98411e+03 -2.59510e+05 6.23768e+02 -1.44353e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56184e+04 -8.87343e+04 1.61629e+06 2.97702e+02 -2.35279e+02 Constr. rmsd 2.97300e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 44784999 vol min/aver 0.358! load imb.: force 9.4% pme mesh/force 1.091 Step Time 44785000 89570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53362e+03 2.43378e+04 1.79613e+04 2.07314e+02 3.49473e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63729e+04 -2.18679e+03 -2.59114e+05 6.21419e+02 -1.43771e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59074e+04 -8.78641e+04 1.61639e+06 2.99249e+02 -1.27918e+02 Constr. rmsd 3.01745e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 44785999 vol min/aver 0.348! load imb.: force 8.9% pme mesh/force 1.119 Step Time 44786000 89572.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39777e+03 2.42430e+04 1.79537e+04 2.30470e+02 3.46344e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64479e+04 -2.48234e+03 -2.59308e+05 6.42644e+02 -1.44412e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58292e+04 -8.85827e+04 1.61645e+06 2.98830e+02 -4.21262e+02 Constr. rmsd 3.02789e-06 DD step 44786999 vol min/aver 0.358 load imb.: force 9.5% pme mesh/force 1.109 Step Time 44787000 89574.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41574e+03 2.42201e+04 1.79197e+04 1.72903e+02 3.45193e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62307e+04 -1.65619e+03 -2.60184e+05 6.18082e+02 -1.44811e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49982e+04 -8.98129e+04 1.61653e+06 2.94382e+02 1.38651e+02 Constr. rmsd 2.97826e-06 DD step 44787999 vol min/aver 0.343 load imb.: force 11.3% pme mesh/force 1.108 Step Time 44788000 89576.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33306e+03 2.39125e+04 1.80363e+04 1.66312e+02 3.40396e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64685e+04 -1.74758e+03 -2.60784e+05 6.16595e+02 -1.45595e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47141e+04 -9.08805e+04 1.61661e+06 2.92861e+02 -4.68650e+01 Constr. rmsd 2.85093e-06 DD step 44788999 vol min/aver 0.356 load imb.: force 8.7% pme mesh/force 1.074 Step Time 44789000 89578.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52981e+03 2.42587e+04 1.80106e+04 1.80223e+02 3.47652e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64549e+04 -2.04615e+03 -2.60777e+05 6.02853e+02 -1.45310e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48668e+04 -9.04429e+04 1.61670e+06 2.93678e+02 -2.13350e+02 Constr. rmsd 2.84762e-06 DD step 44789999 vol min/aver 0.353 load imb.: force 9.6% pme mesh/force 1.108 Step Time 44790000 89580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51142e+03 2.44062e+04 1.79072e+04 1.89458e+02 3.53339e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64112e+04 -2.59526e+03 -2.59091e+05 6.24272e+02 -1.44103e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50859e+04 -8.90170e+04 1.61660e+06 2.94852e+02 -1.73902e+02 Constr. rmsd 3.01702e-06 DD step 44790999 vol min/aver 0.354 load imb.: force 9.5% pme mesh/force 1.080 Step Time 44791000 89582.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58688e+03 2.43847e+04 1.78494e+04 2.13996e+02 3.43556e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62223e+04 -1.43839e+03 -2.60280e+05 6.14049e+02 -1.44411e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54279e+04 -8.89832e+04 1.61676e+06 2.96682e+02 2.13557e+02 Constr. rmsd 3.01954e-06 DD step 44791999 vol min/aver 0.353 load imb.: force 10.6% pme mesh/force 1.092 Step Time 44792000 89584.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54387e+03 2.43184e+04 1.76499e+04 1.86278e+02 3.44567e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62932e+04 -2.18645e+03 -2.59812e+05 6.22133e+02 -1.44939e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45433e+04 -9.03960e+04 1.61671e+06 2.91947e+02 -4.34343e+02 Constr. rmsd 2.96925e-06 DD step 44792999 vol min/aver 0.349 load imb.: force 13.2% pme mesh/force 1.127 Step Time 44793000 89586.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55481e+03 2.41485e+04 1.80473e+04 2.25497e+02 3.52782e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62504e+04 -1.53063e+03 -2.60426e+05 5.87420e+02 -1.44615e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50689e+04 -8.95457e+04 1.61678e+06 2.94760e+02 3.05605e+02 Constr. rmsd 2.88513e-06 DD step 44793999 vol min/aver 0.351 load imb.: force 9.4% pme mesh/force 1.083 Step Time 44794000 89588.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64623e+03 2.40650e+04 1.80462e+04 2.00758e+02 3.42802e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63122e+04 -1.99075e+03 -2.59996e+05 6.15221e+02 -1.44673e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48778e+04 -8.97949e+04 1.61683e+06 2.93738e+02 2.14413e+02 Constr. rmsd 3.00054e-06 DD step 44794999 vol min/aver 0.340 load imb.: force 8.9% pme mesh/force 1.107 Step Time 44795000 89590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54368e+03 2.44692e+04 1.78378e+04 1.96182e+02 3.44859e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63369e+04 -2.47268e+03 -2.59470e+05 6.15413e+02 -1.44495e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48905e+04 -8.96045e+04 1.61679e+06 2.93806e+02 -2.86702e+02 Constr. rmsd 2.85860e-06 DD step 44795999 vol min/aver 0.341 load imb.: force 10.7% pme mesh/force 1.074 Step Time 44796000 89592.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71740e+03 2.44911e+04 1.79889e+04 2.01826e+02 3.54745e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62625e+04 -2.10741e+03 -2.59623e+05 6.08789e+02 -1.43912e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53726e+04 -8.85397e+04 1.61689e+06 2.96386e+02 2.20516e+01 Constr. rmsd 2.92215e-06 DD step 44796999 vol min/aver 0.332 load imb.: force 13.5% pme mesh/force 1.066 Step Time 44797000 89594.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39658e+03 2.41391e+04 1.79514e+04 1.75259e+02 3.51927e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61265e+04 -2.27165e+03 -2.59867e+05 6.24230e+02 -1.45207e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45584e+04 -9.06484e+04 1.61680e+06 2.92028e+02 -1.41517e+02 Constr. rmsd 3.06457e-06 DD step 44797999 vol min/aver 0.339 load imb.: force 10.5% pme mesh/force 1.108 Step Time 44798000 89596.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44151e+03 2.41233e+04 1.80122e+04 1.68541e+02 3.56431e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62815e+04 -2.14991e+03 -2.59977e+05 5.59056e+02 -1.44976e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52854e+04 -8.96907e+04 1.61688e+06 2.95919e+02 1.54466e+01 Constr. rmsd 2.85432e-06 DD step 44798999 vol min/aver 0.345 load imb.: force 11.0% pme mesh/force 1.114 Step Time 44799000 89598.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51765e+03 2.44851e+04 1.79320e+04 2.00726e+02 3.31547e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62952e+04 -2.17112e+03 -2.59381e+05 6.21079e+02 -1.44185e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48809e+04 -8.93042e+04 1.61692e+06 2.93754e+02 -4.47705e+02 Constr. rmsd 2.99436e-06 DD step 44799999 vol min/aver 0.352 load imb.: force 11.4% pme mesh/force 1.117 Step Time 44800000 89600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50964e+03 2.44612e+04 1.80677e+04 1.62573e+02 3.51109e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64947e+04 -1.72120e+03 -2.60428e+05 6.60371e+02 -1.44282e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49045e+04 -8.93772e+04 1.61703e+06 2.93880e+02 -3.52672e+02 Constr. rmsd 2.99497e-06 DD step 44800999 vol min/aver 0.329 load imb.: force 9.0% pme mesh/force 1.093 Step Time 44801000 89602.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44982e+03 2.46749e+04 1.80265e+04 1.60360e+02 3.46016e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62742e+04 -2.25817e+03 -2.59703e+05 6.45615e+02 -1.44269e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54264e+04 -8.88430e+04 1.61696e+06 2.96674e+02 -2.67181e+02 Constr. rmsd 2.96437e-06 DD step 44801999 vol min/aver 0.330 load imb.: force 9.7% pme mesh/force 1.107 Step Time 44802000 89604.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41363e+03 2.42285e+04 1.79372e+04 1.97100e+02 3.40590e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64248e+04 -2.52925e+03 -2.59144e+05 5.83180e+02 -1.44483e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47659e+04 -8.97167e+04 1.61707e+06 2.93138e+02 4.86028e+01 Constr. rmsd 2.94776e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 44802999 vol min/aver 0.329! load imb.: force 10.6% pme mesh/force 1.096 Step Time 44803000 89606.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54601e+03 2.47077e+04 1.78215e+04 1.92776e+02 3.47516e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63121e+04 -2.02086e+03 -2.59269e+05 6.02782e+02 -1.43631e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53407e+04 -8.82906e+04 1.61702e+06 2.96215e+02 -3.90815e+00 Constr. rmsd 3.01801e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 44803999 vol min/aver 0.337! load imb.: force 9.4% pme mesh/force 1.119 Step Time 44804000 89608.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44622e+03 2.43836e+04 1.79909e+04 1.80080e+02 3.55800e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66044e+04 -1.94867e+03 -2.59816e+05 6.07750e+02 -1.43993e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53081e+04 -8.86852e+04 1.61714e+06 2.96041e+02 6.16493e+02 Constr. rmsd 3.04369e-06 DD step 44804999 vol min/aver 0.322 load imb.: force 10.3% pme mesh/force 1.099 Step Time 44805000 89610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60951e+03 2.42572e+04 1.80611e+04 1.66233e+02 3.45402e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63534e+04 -2.40438e+03 -2.58711e+05 6.24368e+02 -1.43589e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51724e+04 -8.84169e+04 1.61713e+06 2.95314e+02 -1.31023e+02 Constr. rmsd 2.97696e-06 DD step 44805999 vol min/aver 0.309 load imb.: force 11.7% pme mesh/force 1.068 Step Time 44806000 89612.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37949e+03 2.40335e+04 1.79002e+04 1.60019e+02 3.48309e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61149e+04 -2.03725e+03 -2.58963e+05 6.06609e+02 -1.44323e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54976e+04 -8.88250e+04 1.61721e+06 2.97055e+02 -5.37388e+01 Constr. rmsd 2.94663e-06 DD step 44806999 vol min/aver 0.312 load imb.: force 9.3% pme mesh/force 1.086 Step Time 44807000 89614.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48288e+03 2.45463e+04 1.79616e+04 1.95579e+02 3.48596e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61704e+04 -2.14112e+03 -2.59414e+05 6.24635e+02 -1.44088e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53753e+04 -8.87128e+04 1.61739e+06 2.96401e+02 -7.35129e+01 Constr. rmsd 2.89605e-06 DD step 44807999 vol min/aver 0.318 load imb.: force 11.6% pme mesh/force 1.080 Step Time 44808000 89616.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54181e+03 2.44395e+04 1.79479e+04 1.46296e+02 3.49794e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62237e+04 -1.64301e+03 -2.59856e+05 6.36691e+02 -1.44065e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58283e+04 -8.82366e+04 1.61749e+06 2.98825e+02 3.58279e+02 Constr. rmsd 3.11035e-06 DD step 44808999 vol min/aver 0.310 load imb.: force 12.0% pme mesh/force 1.079 Step Time 44809000 89618.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45318e+03 2.44952e+04 1.81033e+04 1.49407e+02 3.42345e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63340e+04 -2.69988e+03 -2.58803e+05 5.87550e+02 -1.43957e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60301e+04 -8.79265e+04 1.61748e+06 2.99905e+02 -2.26609e+02 Constr. rmsd 3.15369e-06 DD step 44809999 vol min/aver 0.334 load imb.: force 12.0% pme mesh/force 1.078 Step Time 44810000 89620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41645e+03 2.42322e+04 1.78501e+04 1.71413e+02 3.45537e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62351e+04 -1.91247e+03 -2.60100e+05 5.68606e+02 -1.45083e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53562e+04 -8.97271e+04 1.61764e+06 2.96298e+02 1.76645e+02 Constr. rmsd 2.92234e-06 DD step 44810999 vol min/aver 0.299 load imb.: force 11.1% pme mesh/force 1.057 Step Time 44811000 89622.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46924e+03 2.40888e+04 1.79797e+04 2.18516e+02 3.39152e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61597e+04 -2.34623e+03 -2.59567e+05 6.14361e+02 -1.44991e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47855e+04 -9.02057e+04 1.61758e+06 2.93243e+02 1.18575e+01 Constr. rmsd 3.00922e-06 DD step 44811999 vol min/aver 0.326 load imb.: force 13.5% pme mesh/force 1.080 Step Time 44812000 89624.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42805e+03 2.42929e+04 1.79535e+04 1.84920e+02 3.39121e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60402e+04 -1.88431e+03 -2.59616e+05 6.33000e+02 -1.44576e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51705e+04 -8.94060e+04 1.61756e+06 2.95304e+02 7.10536e+01 Constr. rmsd 2.98830e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 44812999 vol min/aver 0.305! load imb.: force 14.5% pme mesh/force 1.023 Step Time 44813000 89626.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42265e+03 2.41060e+04 1.79283e+04 1.77806e+02 3.46298e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62397e+04 -2.65877e+03 -2.59652e+05 6.36804e+02 -1.45337e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45391e+04 -9.07977e+04 1.61751e+06 2.91925e+02 -2.05901e+02 Constr. rmsd 2.95019e-06 DD step 44813999 vol min/aver 0.293 load imb.: force 13.0% pme mesh/force 1.076 Step Time 44814000 89628.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49982e+03 2.42749e+04 1.78599e+04 1.49133e+02 3.45403e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62692e+04 -2.04852e+03 -2.59955e+05 6.00813e+02 -1.44896e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45528e+04 -9.03428e+04 1.61755e+06 2.91998e+02 1.56481e+02 Constr. rmsd 3.01646e-06 DD step 44814999 vol min/aver 0.298 load imb.: force 9.9% pme mesh/force 1.082 Step Time 44815000 89630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50340e+03 2.41502e+04 1.78308e+04 2.14308e+02 3.37720e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61843e+04 -2.23812e+03 -2.59665e+05 6.05655e+02 -1.45037e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58467e+04 -8.91906e+04 1.61773e+06 2.98924e+02 -6.15138e+00 Constr. rmsd 2.97126e-06 DD step 44815999 vol min/aver 0.309 load imb.: force 9.8% pme mesh/force 1.082 Step Time 44816000 89632.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52093e+03 2.45918e+04 1.80266e+04 1.94913e+02 3.44784e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59864e+04 -2.06740e+03 -2.59335e+05 5.98421e+02 -1.44035e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53485e+04 -8.86869e+04 1.61787e+06 2.96257e+02 -8.71461e+01 Constr. rmsd 3.05985e-06 DD step 44816999 vol min/aver 0.300 load imb.: force 10.9% pme mesh/force 1.078 Step Time 44817000 89634.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40691e+03 2.44161e+04 1.79433e+04 1.70937e+02 3.58929e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62172e+04 -1.55158e+03 -2.60634e+05 5.94813e+02 -1.44847e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57509e+04 -8.90961e+04 1.61784e+06 2.98411e+02 4.07494e+02 Constr. rmsd 3.06649e-06 DD step 44817999 vol min/aver 0.315 load imb.: force 11.2% pme mesh/force 1.068 Step Time 44818000 89636.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52559e+03 2.41167e+04 1.78693e+04 1.76489e+02 3.46485e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61459e+04 -2.05904e+03 -2.59566e+05 6.52482e+02 -1.44674e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48831e+04 -8.97906e+04 1.61793e+06 2.93766e+02 4.96361e+02 Constr. rmsd 2.98199e-06 DD step 44818999 vol min/aver 0.315 load imb.: force 10.6% pme mesh/force 1.087 Step Time 44819000 89638.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42372e+03 2.41489e+04 1.76748e+04 1.61735e+02 3.37052e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61638e+04 -2.08080e+03 -2.60074e+05 6.12598e+02 -1.45598e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51357e+04 -9.04625e+04 1.61797e+06 2.95118e+02 5.31332e+01 Constr. rmsd 3.02929e-06 DD step 44819999 vol min/aver 0.313 load imb.: force 10.6% pme mesh/force 1.080 Step Time 44820000 89640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41079e+03 2.45238e+04 1.80571e+04 1.90133e+02 3.40902e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61735e+04 -2.80983e+03 -2.58861e+05 5.91186e+02 -1.44315e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52038e+04 -8.91115e+04 1.61796e+06 2.95482e+02 -2.39877e+02 Constr. rmsd 3.05294e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 44820999 vol min/aver 0.292! load imb.: force 13.7% pme mesh/force 1.089 Step Time 44821000 89642.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39123e+03 2.46117e+04 1.77831e+04 1.70592e+02 3.38999e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62010e+04 -2.79588e+03 -2.58802e+05 5.76086e+02 -1.44474e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50506e+04 -8.94239e+04 1.61815e+06 2.94662e+02 -7.86448e+01 Constr. rmsd 2.94255e-06 DD step 44821999 vol min/aver 0.307 load imb.: force 10.7% pme mesh/force 1.073 Step Time 44822000 89644.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43129e+03 2.42104e+04 1.79603e+04 1.86278e+02 3.53809e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62670e+04 -2.12014e+03 -2.59789e+05 6.06986e+02 -1.44709e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43878e+04 -9.03215e+04 1.61817e+06 2.91115e+02 2.06429e+02 Constr. rmsd 3.04004e-06 DD step 44822999 vol min/aver 0.331 load imb.: force 11.4% pme mesh/force 1.047 Step Time 44823000 89646.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53090e+03 2.43891e+04 1.79322e+04 1.96114e+02 3.46115e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62588e+04 -2.98285e+03 -2.59042e+05 6.44491e+02 -1.44612e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55742e+04 -8.90380e+04 1.61835e+06 2.97465e+02 3.42156e+02 Constr. rmsd 3.09418e-06 DD step 44823999 vol min/aver 0.346 load imb.: force 9.9% pme mesh/force 1.112 Step Time 44824000 89648.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44083e+03 2.45189e+04 1.80646e+04 1.76651e+02 3.58382e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64574e+04 -3.07644e+03 -2.58919e+05 6.34135e+02 -1.44119e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56729e+04 -8.84458e+04 1.61826e+06 2.97994e+02 1.70195e+02 Constr. rmsd 2.94509e-06 DD step 44824999 vol min/aver 0.344 load imb.: force 9.7% pme mesh/force 1.079 Step Time 44825000 89650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49322e+03 2.42395e+04 1.78953e+04 2.02406e+02 3.49425e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62462e+04 -2.08690e+03 -2.59690e+05 6.43139e+02 -1.44563e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51261e+04 -8.94373e+04 1.61804e+06 2.95067e+02 1.46528e+02 Constr. rmsd 3.11198e-06 DD step 44825999 vol min/aver 0.323 load imb.: force 10.4% pme mesh/force 1.093 Step Time 44826000 89652.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53914e+03 2.43914e+04 1.79809e+04 1.87481e+02 3.42895e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63138e+04 -2.49513e+03 -2.59513e+05 6.35081e+02 -1.44531e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51304e+04 -8.94011e+04 1.61828e+06 2.95089e+02 1.54455e+02 Constr. rmsd 2.97093e-06 DD step 44826999 vol min/aver 0.338 load imb.: force 7.7% pme mesh/force 1.081 Step Time 44827000 89654.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55445e+03 2.42640e+04 1.79602e+04 1.75239e+02 3.53169e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64765e+04 -2.32235e+03 -2.59265e+05 6.18139e+02 -1.44008e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59033e+04 -8.81044e+04 1.61824e+06 2.99226e+02 4.81122e+01 Constr. rmsd 2.91323e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 44827999 vol min/aver 0.346! load imb.: force 9.5% pme mesh/force 1.061 Step Time 44828000 89656.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63050e+03 2.44764e+04 1.78105e+04 1.87868e+02 3.40845e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62102e+04 -2.36043e+03 -2.59759e+05 6.11352e+02 -1.44784e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53077e+04 -8.94764e+04 1.61841e+06 2.96039e+02 4.24441e+02 Constr. rmsd 3.02473e-06 DD step 44828999 vol min/aver 0.335 load imb.: force 11.7% pme mesh/force 1.078 Step Time 44829000 89658.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52232e+03 2.42144e+04 1.78352e+04 1.86924e+02 3.44029e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59577e+04 -2.41961e+03 -2.59506e+05 6.44261e+02 -1.45125e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46936e+04 -9.04312e+04 1.61828e+06 2.92751e+02 9.27944e+01 Constr. rmsd 2.86294e-06 DD step 44829999 vol min/aver 0.332 load imb.: force 10.1% pme mesh/force 1.084 Step Time 44830000 89660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39157e+03 2.41790e+04 1.77493e+04 2.09259e+02 3.41310e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64038e+04 -1.62949e+03 -2.60351e+05 5.93174e+02 -1.45041e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54644e+04 -8.95766e+04 1.61833e+06 2.96878e+02 2.20018e+02 Constr. rmsd 3.04477e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44830999 vol min/aver 0.321! load imb.: force 11.1% pme mesh/force 1.040 Step Time 44831000 89662.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58590e+03 2.43901e+04 1.80218e+04 2.04064e+02 3.49691e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62247e+04 -2.70204e+03 -2.59426e+05 6.44894e+02 -1.44559e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53461e+04 -8.92134e+04 1.61829e+06 2.96244e+02 -2.67800e+02 Constr. rmsd 3.00487e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44831999 vol min/aver 0.335! load imb.: force 12.5% pme mesh/force 1.059 Step Time 44832000 89664.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39787e+03 2.43571e+04 1.78910e+04 1.84426e+02 3.43132e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61200e+04 -2.01113e+03 -2.59463e+05 6.26765e+02 -1.44466e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55365e+04 -8.89294e+04 1.61836e+06 2.97263e+02 3.99819e+02 Constr. rmsd 3.15163e-06 DD step 44832999 vol min/aver 0.316 load imb.: force 12.3% pme mesh/force 1.091 Step Time 44833000 89666.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53260e+03 2.46426e+04 1.79587e+04 1.81019e+02 3.43990e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61019e+04 -2.18196e+03 -2.59202e+05 6.10276e+02 -1.43917e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51564e+04 -8.87609e+04 1.61824e+06 2.95229e+02 5.24369e+02 Constr. rmsd 3.03915e-06 DD step 44833999 vol min/aver 0.307 load imb.: force 8.5% pme mesh/force 1.070 Step Time 44834000 89668.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45805e+03 2.39277e+04 1.79353e+04 1.62965e+02 3.48637e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61563e+04 -2.44101e+03 -2.59897e+05 6.15622e+02 -1.45596e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50702e+04 -9.05255e+04 1.61834e+06 2.94768e+02 -3.96709e+02 Constr. rmsd 2.94241e-06 DD step 44834999 vol min/aver 0.306 load imb.: force 10.0% pme mesh/force 1.067 Step Time 44835000 89670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52575e+03 2.42957e+04 1.78579e+04 1.81827e+02 3.46328e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61679e+04 -1.98445e+03 -2.59683e+05 6.24121e+02 -1.44551e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50521e+04 -8.94985e+04 1.61831e+06 2.94670e+02 -2.71216e+01 Constr. rmsd 3.20314e-06 DD step 44835999 vol min/aver 0.297 load imb.: force 15.5% pme mesh/force 1.068 Step Time 44836000 89672.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.76060e+03 2.43133e+04 1.79357e+04 1.86986e+02 3.50486e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62375e+04 -2.67164e+03 -2.58992e+05 6.13818e+02 -1.44111e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59535e+04 -8.81573e+04 1.61845e+06 2.99495e+02 -2.69401e+01 Constr. rmsd 3.05167e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44836999 vol min/aver 0.323! load imb.: force 10.1% pme mesh/force 1.068 Step Time 44837000 89674.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61942e+03 2.47981e+04 1.79785e+04 2.04675e+02 3.46643e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62166e+04 -1.80185e+03 -2.59677e+05 6.32971e+02 -1.43562e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59950e+04 -8.75667e+04 1.61839e+06 2.99717e+02 8.35975e+01 Constr. rmsd 3.27836e-06 DD step 44837999 vol min/aver 0.352 load imb.: force 9.4% pme mesh/force 1.061 Step Time 44838000 89676.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60063e+03 2.46070e+04 1.78687e+04 1.71255e+02 3.43698e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65488e+04 -1.90893e+03 -2.59443e+05 6.25352e+02 -1.43493e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.68983e+04 -8.65945e+04 1.61842e+06 3.04552e+02 1.52839e+02 Constr. rmsd 2.98601e-06 DD step 44838999 vol min/aver 0.355 load imb.: force 10.7% pme mesh/force 1.096 Step Time 44839000 89678.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61975e+03 2.45947e+04 1.78866e+04 1.54029e+02 3.40306e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62690e+04 -1.94899e+03 -2.58792e+05 6.20542e+02 -1.43193e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56405e+04 -8.75525e+04 1.61832e+06 2.97820e+02 -5.78425e+01 Constr. rmsd 3.10189e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44839999 vol min/aver 0.341! load imb.: force 8.9% pme mesh/force 1.074 Step Time 44840000 89680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56466e+03 2.47712e+04 1.78605e+04 1.94114e+02 3.47128e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63675e+04 -1.57408e+03 -2.59994e+05 6.24932e+02 -1.43714e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48976e+04 -8.88161e+04 1.61836e+06 2.93843e+02 -4.21772e+02 Constr. rmsd 2.92972e-06 DD step 44840999 vol min/aver 0.342 load imb.: force 10.1% pme mesh/force 1.073 Step Time 44841000 89682.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57422e+03 2.41240e+04 1.80371e+04 1.73033e+02 3.45012e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65053e+04 -1.63918e+03 -2.59923e+05 6.01134e+02 -1.44097e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53547e+04 -8.87425e+04 1.61847e+06 2.96290e+02 1.72824e+02 Constr. rmsd 2.92922e-06 DD step 44841999 vol min/aver 0.358 load imb.: force 11.1% pme mesh/force 1.069 Step Time 44842000 89684.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29104e+03 2.43405e+04 1.81656e+04 1.87777e+02 3.48778e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64224e+04 -2.57229e+03 -2.58620e+05 6.10760e+02 -1.43686e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48852e+04 -8.88010e+04 1.61862e+06 2.93777e+02 4.09086e+02 Constr. rmsd 3.00961e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44842999 vol min/aver 0.350! load imb.: force 11.7% pme mesh/force 1.040 Step Time 44843000 89686.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43731e+03 2.43209e+04 1.78816e+04 1.81006e+02 3.43862e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65802e+04 -2.70239e+03 -2.59264e+05 6.15636e+02 -1.44511e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54533e+04 -8.90574e+04 1.61868e+06 2.96818e+02 -2.16889e+02 Constr. rmsd 2.94578e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44843999 vol min/aver 0.362! load imb.: force 11.4% pme mesh/force 1.068 Step Time 44844000 89688.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64879e+03 2.42386e+04 1.78722e+04 1.85515e+02 3.33517e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62589e+04 -2.10660e+03 -2.59100e+05 5.85662e+02 -1.44081e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54378e+04 -8.86436e+04 1.61869e+06 2.96735e+02 -2.70910e+02 Constr. rmsd 3.07963e-06 DD step 44844999 vol min/aver 0.370 load imb.: force 9.6% pme mesh/force 1.082 Step Time 44845000 89690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42067e+03 2.45304e+04 1.80464e+04 2.00410e+02 3.47056e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62865e+04 -2.33020e+03 -2.59461e+05 6.40001e+02 -1.44196e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58257e+04 -8.83701e+04 1.61879e+06 2.98811e+02 -2.75819e+02 Constr. rmsd 2.91438e-06 DD step 44845999 vol min/aver 0.363 load imb.: force 9.9% pme mesh/force 1.083 Step Time 44846000 89692.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29085e+03 2.46801e+04 1.78272e+04 1.93192e+02 3.55155e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63771e+04 -1.82498e+03 -2.59485e+05 6.24680e+02 -1.43765e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48538e+04 -8.89113e+04 1.61889e+06 2.93609e+02 7.07408e+02 Constr. rmsd 2.92813e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44846999 vol min/aver 0.368! load imb.: force 11.0% pme mesh/force 1.081 Step Time 44847000 89694.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63860e+03 2.40872e+04 1.80413e+04 1.81604e+02 3.39171e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64460e+04 -2.35940e+03 -2.59235e+05 6.35841e+02 -1.44172e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53653e+04 -8.88072e+04 1.61894e+06 2.96347e+02 1.05957e+02 Constr. rmsd 2.95794e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44847999 vol min/aver 0.363! load imb.: force 9.7% pme mesh/force 1.066 Step Time 44848000 89696.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61752e+03 2.48501e+04 1.78299e+04 1.64860e+02 3.35731e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59581e+04 -2.23764e+03 -2.59187e+05 6.15630e+02 -1.44032e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43085e+04 -8.97232e+04 1.61906e+06 2.90690e+02 5.93590e+01 Constr. rmsd 3.08392e-06 DD step 44848999 vol min/aver 0.346 load imb.: force 9.0% pme mesh/force 1.075 Step Time 44849000 89698.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58063e+03 2.43198e+04 1.77152e+04 1.83046e+02 3.47688e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64393e+04 -2.34260e+03 -2.59255e+05 6.19591e+02 -1.44264e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53296e+04 -8.89340e+04 1.61908e+06 2.96156e+02 8.65877e+01 Constr. rmsd 3.03688e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44849999 vol min/aver 0.365! load imb.: force 9.5% pme mesh/force 1.077 Step Time 44850000 89700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61120e+03 2.42815e+04 1.78778e+04 1.97985e+02 3.44123e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63474e+04 -2.07384e+03 -2.58604e+05 5.92142e+02 -1.43329e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49837e+04 -8.83450e+04 1.61901e+06 2.94304e+02 -1.70422e+02 Constr. rmsd 2.99283e-06 DD step 44850999 vol min/aver 0.335 load imb.: force 22.5% pme mesh/force 1.023 Step Time 44851000 89702.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50789e+03 2.39258e+04 1.79393e+04 1.95012e+02 3.40290e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63080e+04 -2.42589e+03 -2.59049e+05 6.46730e+02 -1.44550e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47384e+04 -8.98111e+04 1.61889e+06 2.92991e+02 -1.15950e+02 Constr. rmsd 3.01907e-06 DD step 44851999 vol min/aver 0.364 load imb.: force 10.9% pme mesh/force 1.087 Step Time 44852000 89704.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34604e+03 2.41295e+04 1.78792e+04 1.65195e+02 3.54048e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62513e+04 -1.97684e+03 -2.59709e+05 6.47196e+02 -1.44727e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50633e+04 -8.96636e+04 1.61884e+06 2.94730e+02 2.72238e+02 Constr. rmsd 3.02440e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44852999 vol min/aver 0.362! load imb.: force 10.0% pme mesh/force 1.071 Step Time 44853000 89706.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40942e+03 2.39367e+04 1.78903e+04 1.93475e+02 3.52797e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62777e+04 -3.14781e+03 -2.58985e+05 6.45365e+02 -1.45252e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51018e+04 -9.01498e+04 1.61887e+06 2.94937e+02 -3.03227e+02 Constr. rmsd 2.96072e-06 DD step 44853999 vol min/aver 0.354 load imb.: force 16.0% pme mesh/force 1.114 Step Time 44854000 89708.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51617e+03 2.44303e+04 1.78878e+04 1.74544e+02 3.43856e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59995e+04 -2.09700e+03 -2.59475e+05 6.29471e+02 -1.44496e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58070e+04 -8.86888e+04 1.61907e+06 2.98711e+02 4.37122e+02 Constr. rmsd 2.95978e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44854999 vol min/aver 0.340! load imb.: force 11.5% pme mesh/force 1.050 Step Time 44855000 89710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44914e+03 2.41288e+04 1.79106e+04 1.91892e+02 3.46490e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60794e+04 -1.99474e+03 -2.59762e+05 5.86641e+02 -1.44945e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49214e+04 -9.00237e+04 1.61906e+06 2.93971e+02 -2.25192e+00 Constr. rmsd 3.03833e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44855999 vol min/aver 0.352! load imb.: force 9.8% pme mesh/force 1.055 Step Time 44856000 89712.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54110e+03 2.43224e+04 1.76798e+04 2.14367e+02 3.39064e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61526e+04 -1.92597e+03 -2.59428e+05 6.07343e+02 -1.44446e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55349e+04 -8.89110e+04 1.61909e+06 2.97255e+02 9.68392e+01 Constr. rmsd 3.02850e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44856999 vol min/aver 0.354! load imb.: force 10.1% pme mesh/force 1.101 Step Time 44857000 89714.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37819e+03 2.42646e+04 1.79077e+04 1.87825e+02 3.44129e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61783e+04 -1.84782e+03 -2.59420e+05 5.88491e+02 -1.44321e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47806e+04 -8.95405e+04 1.61921e+06 2.93217e+02 -1.57978e+02 Constr. rmsd 2.91454e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44857999 vol min/aver 0.337! load imb.: force 11.8% pme mesh/force 1.081 Step Time 44858000 89716.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36374e+03 2.44277e+04 1.78174e+04 1.85235e+02 3.42046e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62675e+04 -2.22508e+03 -2.59359e+05 5.95716e+02 -1.44507e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49222e+04 -8.95847e+04 1.61914e+06 2.93975e+02 9.50352e+00 Constr. rmsd 3.00441e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44858999 vol min/aver 0.353! load imb.: force 12.5% pme mesh/force 1.070 Step Time 44859000 89718.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28838e+03 2.41929e+04 1.77174e+04 2.12425e+02 3.43344e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60010e+04 -2.35899e+03 -2.58791e+05 6.59172e+02 -1.44645e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51222e+04 -8.95232e+04 1.61934e+06 2.95046e+02 2.42074e+02 Constr. rmsd 3.13200e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44859999 vol min/aver 0.345! load imb.: force 10.2% pme mesh/force 1.054 Step Time 44860000 89720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53364e+03 2.40323e+04 1.76962e+04 2.08333e+02 3.47231e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64079e+04 -2.48443e+03 -2.58876e+05 6.27194e+02 -1.44382e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50322e+04 -8.93500e+04 1.61937e+06 2.94564e+02 1.38856e+02 Constr. rmsd 2.90006e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44860999 vol min/aver 0.341! load imb.: force 11.3% pme mesh/force 1.063 Step Time 44861000 89722.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31924e+03 2.40849e+04 1.77803e+04 1.80343e+02 3.56154e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63729e+04 -2.38878e+03 -2.59821e+05 6.71874e+02 -1.45239e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51895e+04 -9.00494e+04 1.61954e+06 2.95406e+02 -1.51561e+02 Constr. rmsd 3.01293e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44861999 vol min/aver 0.355! load imb.: force 10.6% pme mesh/force 1.068 Step Time 44862000 89724.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50169e+03 2.43965e+04 1.77811e+04 2.09283e+02 3.49938e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61129e+04 -2.96058e+03 -2.58596e+05 6.14305e+02 -1.44442e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54481e+04 -8.89935e+04 1.61955e+06 2.96790e+02 3.81544e+01 Constr. rmsd 3.02657e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44862999 vol min/aver 0.364! load imb.: force 10.2% pme mesh/force 1.106 Step Time 44863000 89726.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54800e+03 2.47075e+04 1.79300e+04 1.84128e+02 3.44086e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59987e+04 -1.99676e+03 -2.59293e+05 5.89935e+02 -1.43891e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58211e+04 -8.80700e+04 1.61951e+06 2.98786e+02 -4.22368e+01 Constr. rmsd 3.13792e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44863999 vol min/aver 0.353! load imb.: force 11.7% pme mesh/force 1.067 Step Time 44864000 89728.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36335e+03 2.51102e+04 1.78617e+04 1.89104e+02 3.38743e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60484e+04 -2.81492e+03 -2.58703e+05 6.30044e+02 -1.43928e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53503e+04 -8.85776e+04 1.61948e+06 2.96267e+02 -4.78557e+01 Constr. rmsd 2.99650e-06 DD step 44864999 vol min/aver 0.362 load imb.: force 10.1% pme mesh/force 1.082 Step Time 44865000 89730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65908e+03 2.44170e+04 1.78751e+04 1.97793e+02 3.45097e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60110e+04 -2.72993e+03 -2.58222e+05 6.30841e+02 -1.43710e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52246e+04 -8.84853e+04 1.61960e+06 2.95594e+02 -1.13953e+02 Constr. rmsd 3.08421e-06 DD step 44865999 vol min/aver 0.374 load imb.: force 12.2% pme mesh/force 1.033 Step Time 44866000 89732.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34113e+03 2.41802e+04 1.78891e+04 1.70083e+02 3.37161e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57852e+04 -2.11390e+03 -2.59142e+05 6.23548e+02 -1.44895e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49981e+04 -8.98972e+04 1.61953e+06 2.94382e+02 -9.46654e+01 Constr. rmsd 2.91249e-06 DD step 44866999 vol min/aver 0.370 load imb.: force 12.4% pme mesh/force 1.035 Step Time 44867000 89734.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51120e+03 2.41133e+04 1.79241e+04 1.63363e+02 3.42232e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60960e+04 -2.32105e+03 -2.59559e+05 6.10223e+02 -1.45039e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50556e+04 -8.99835e+04 1.61963e+06 2.94689e+02 -2.49729e+01 Constr. rmsd 2.97776e-06 DD step 44867999 vol min/aver 0.376 load imb.: force 11.6% pme mesh/force 1.065 Step Time 44868000 89736.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50113e+03 2.41359e+04 1.78733e+04 2.01531e+02 3.33122e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59434e+04 -2.37747e+03 -2.59361e+05 6.27206e+02 -1.45125e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49341e+04 -9.01911e+04 1.61972e+06 2.94039e+02 1.18467e+02 Constr. rmsd 2.95189e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44868999 vol min/aver 0.375! load imb.: force 10.6% pme mesh/force 1.099 Step Time 44869000 89738.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68431e+03 2.42040e+04 1.80862e+04 1.68083e+02 3.56777e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57573e+04 -2.49611e+03 -2.59206e+05 5.97808e+02 -1.44636e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44290e+04 -9.02074e+04 1.61973e+06 2.91335e+02 4.17438e+02 Constr. rmsd 2.97847e-06 DD step 44869999 vol min/aver 0.364 load imb.: force 10.5% pme mesh/force 1.083 Step Time 44870000 89740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35058e+03 2.39746e+04 1.79715e+04 1.80176e+02 3.47388e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59833e+04 -2.17493e+03 -2.59048e+05 6.09453e+02 -1.44680e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52671e+04 -8.94127e+04 1.61972e+06 2.95821e+02 1.07846e+02 Constr. rmsd 3.07038e-06 DD step 44870999 vol min/aver 0.368 load imb.: force 10.0% pme mesh/force 1.098 Step Time 44871000 89742.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43352e+03 2.44962e+04 1.78373e+04 1.80839e+02 3.48883e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59113e+04 -2.62893e+03 -2.58757e+05 5.90758e+02 -1.44447e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51746e+04 -8.92723e+04 1.61977e+06 2.95326e+02 8.70238e+01 Constr. rmsd 2.93956e-06 DD step 44871999 vol min/aver 0.378 load imb.: force 9.3% pme mesh/force 1.106 Step Time 44872000 89744.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49726e+03 2.43479e+04 1.80039e+04 1.74982e+02 3.38244e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58023e+04 -2.42374e+03 -2.59143e+05 5.79081e+02 -1.44779e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48525e+04 -8.99267e+04 1.61974e+06 2.93602e+02 -2.23638e+02 Constr. rmsd 3.15872e-06 DD step 44872999 vol min/aver 0.339 load imb.: force 12.0% pme mesh/force 1.074 Step Time 44873000 89746.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36385e+03 2.45085e+04 1.76817e+04 1.62880e+02 3.51918e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61840e+04 -2.16947e+03 -2.59476e+05 6.18617e+02 -1.44607e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54357e+04 -8.91709e+04 1.61988e+06 2.96724e+02 2.21577e+02 Constr. rmsd 2.95064e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44873999 vol min/aver 0.341! load imb.: force 13.7% pme mesh/force 1.075 Step Time 44874000 89748.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41679e+03 2.41672e+04 1.77399e+04 1.45439e+02 3.42530e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59759e+04 -2.37973e+03 -2.59131e+05 5.84860e+02 -1.45055e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49888e+04 -9.00663e+04 1.61989e+06 2.94332e+02 -1.23963e+01 Constr. rmsd 2.93808e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44874999 vol min/aver 0.346! load imb.: force 8.9% pme mesh/force 1.104 Step Time 44875000 89750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49222e+03 2.43057e+04 1.78258e+04 2.16597e+02 3.59900e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61317e+04 -1.85401e+03 -2.59685e+05 6.13891e+02 -1.44354e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49721e+04 -8.93821e+04 1.61988e+06 2.94242e+02 4.77038e+02 Constr. rmsd 3.08318e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 44875999 vol min/aver 0.337! load imb.: force 15.4% pme mesh/force 1.082 Step Time 44876000 89752.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51787e+03 2.42217e+04 1.78001e+04 1.61549e+02 3.45827e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60940e+04 -2.10043e+03 -2.59221e+05 6.72594e+02 -1.44396e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51556e+04 -8.92403e+04 1.62011e+06 2.95224e+02 2.70662e+02 Constr. rmsd 2.93661e-06 DD step 44876999 vol min/aver 0.325 load imb.: force 10.3% pme mesh/force 1.071 Step Time 44877000 89754.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63325e+03 2.42474e+04 1.78528e+04 1.84784e+02 3.53755e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62629e+04 -2.42833e+03 -2.59346e+05 6.22178e+02 -1.44433e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54306e+04 -8.90026e+04 1.62014e+06 2.96697e+02 1.66636e+02 Constr. rmsd 3.01136e-06 DD step 44877999 vol min/aver 0.318 load imb.: force 8.2% pme mesh/force 1.087 Step Time 44878000 89756.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54627e+03 2.43510e+04 1.78297e+04 1.66805e+02 3.41814e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59572e+04 -2.36433e+03 -2.59202e+05 5.99115e+02 -1.44698e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58292e+04 -8.88689e+04 1.62009e+06 2.98830e+02 2.23070e+02 Constr. rmsd 2.98180e-06 DD step 44878999 vol min/aver 0.304 load imb.: force 9.0% pme mesh/force 1.075 Step Time 44879000 89758.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45186e+03 2.41873e+04 1.76791e+04 1.97458e+02 3.45837e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60785e+04 -2.29860e+03 -2.58723e+05 5.99140e+02 -1.44370e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50775e+04 -8.92925e+04 1.62002e+06 2.94806e+02 1.76291e+02 Constr. rmsd 3.05831e-06 DD step 44879999 vol min/aver 0.304 load imb.: force 13.1% pme mesh/force 1.073 Step Time 44880000 89760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62370e+03 2.42506e+04 1.77812e+04 1.53790e+02 3.38263e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62355e+04 -2.21654e+03 -2.59747e+05 5.63586e+02 -1.44973e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59789e+04 -8.89937e+04 1.62021e+06 2.99631e+02 -2.05076e+02 Constr. rmsd 2.97638e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44880999 vol min/aver 0.328! load imb.: force 7.4% pme mesh/force 1.132 Step Time 44881000 89762.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43823e+03 2.45593e+04 1.79484e+04 2.10901e+02 3.49893e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61954e+04 -1.91008e+03 -2.59494e+05 6.30456e+02 -1.43922e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56666e+04 -8.82557e+04 1.62024e+06 2.97959e+02 -1.05907e+01 Constr. rmsd 3.06061e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 44881999 vol min/aver 0.347! load imb.: force 8.6% pme mesh/force 1.112 Step Time 44882000 89764.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32017e+03 2.41111e+04 1.78417e+04 1.91998e+02 3.49569e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62556e+04 -1.85870e+03 -2.60142e+05 6.44034e+02 -1.45140e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46907e+04 -9.04497e+04 1.62022e+06 2.92736e+02 4.67152e+02 Constr. rmsd 3.15882e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 44882999 vol min/aver 0.323! load imb.: force 11.8% pme mesh/force 1.081 Step Time 44883000 89766.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42347e+03 2.43199e+04 1.78861e+04 2.12330e+02 3.55122e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60921e+04 -2.14478e+03 -2.59399e+05 6.13387e+02 -1.44445e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56874e+04 -8.87579e+04 1.62042e+06 2.98071e+02 4.75936e+02 Constr. rmsd 3.03250e-06 DD step 44883999 vol min/aver 0.336 load imb.: force 8.9% pme mesh/force 1.139 Step Time 44884000 89768.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50293e+03 2.42323e+04 1.79327e+04 1.54188e+02 3.49100e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61240e+04 -2.13739e+03 -2.59037e+05 6.14579e+02 -1.44123e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52356e+04 -8.88870e+04 1.62033e+06 2.95653e+02 5.27986e+02 Constr. rmsd 2.96562e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44884999 vol min/aver 0.338! load imb.: force 9.9% pme mesh/force 1.154 Step Time 44885000 89770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41514e+03 2.40408e+04 1.79258e+04 1.47312e+02 3.49764e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61741e+04 -2.04482e+03 -2.59711e+05 6.66652e+02 -1.44888e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57511e+04 -8.91369e+04 1.62048e+06 2.98412e+02 3.96062e+02 Constr. rmsd 3.09944e-06 DD step 44885999 vol min/aver 0.330 load imb.: force 11.4% pme mesh/force 1.106 Step Time 44886000 89772.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41693e+03 2.40013e+04 1.78892e+04 1.68818e+02 3.46108e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61606e+04 -2.64925e+03 -2.58594e+05 6.22178e+02 -1.44523e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63318e+04 -8.81913e+04 1.62048e+06 3.01520e+02 3.23797e+02 Constr. rmsd 3.05334e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44886999 vol min/aver 0.335! load imb.: force 8.9% pme mesh/force 1.091 Step Time 44887000 89774.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46865e+03 2.47410e+04 1.78564e+04 1.96250e+02 3.48583e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61049e+04 -2.73491e+03 -2.58520e+05 6.15420e+02 -1.43786e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60460e+04 -8.77403e+04 1.62044e+06 2.99991e+02 2.62452e+01 Constr. rmsd 3.14324e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44887999 vol min/aver 0.340! load imb.: force 11.3% pme mesh/force 1.085 Step Time 44888000 89776.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60924e+03 2.44401e+04 1.79630e+04 1.76511e+02 3.43545e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60969e+04 -3.46593e+03 -2.58215e+05 6.24422e+02 -1.44335e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55741e+04 -8.87613e+04 1.62047e+06 2.97465e+02 -4.54982e+02 Constr. rmsd 3.15127e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44888999 vol min/aver 0.345! load imb.: force 12.6% pme mesh/force 1.101 Step Time 44889000 89778.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44174e+03 2.48343e+04 1.79056e+04 1.55846e+02 3.47012e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61343e+04 -2.33489e+03 -2.58935e+05 5.83958e+02 -1.43744e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53627e+04 -8.83816e+04 1.62045e+06 2.96333e+02 -7.09375e+01 Constr. rmsd 2.94058e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44889999 vol min/aver 0.341! load imb.: force 9.5% pme mesh/force 1.078 Step Time 44890000 89780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50353e+03 2.45244e+04 1.79198e+04 1.84850e+02 3.44825e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58491e+04 -2.74414e+03 -2.58079e+05 6.00325e+02 -1.43793e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49152e+04 -8.88780e+04 1.62034e+06 2.93938e+02 1.20112e+02 Constr. rmsd 2.99982e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44890999 vol min/aver 0.328! load imb.: force 13.0% pme mesh/force 1.118 Step Time 44891000 89782.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53166e+03 2.37083e+04 1.78252e+04 1.69978e+02 3.44288e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63645e+04 -1.85656e+03 -2.59750e+05 6.16668e+02 -1.44948e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51456e+04 -8.98021e+04 1.62042e+06 2.95171e+02 -3.06403e+02 Constr. rmsd 2.97577e-06 DD step 44891999 vol min/aver 0.350 load imb.: force 9.9% pme mesh/force 1.097 Step Time 44892000 89784.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38118e+03 2.40904e+04 1.78245e+04 1.94858e+02 3.48061e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64319e+04 -1.89685e+03 -2.60233e+05 6.96148e+02 -1.45030e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48960e+04 -9.01342e+04 1.62041e+06 2.93835e+02 2.66778e+02 Constr. rmsd 3.03193e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44892999 vol min/aver 0.346! load imb.: force 10.0% pme mesh/force 1.079 Step Time 44893000 89786.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33013e+03 2.40604e+04 1.77996e+04 1.75722e+02 3.44341e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61479e+04 -2.28629e+03 -2.58766e+05 6.04000e+02 -1.44491e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53267e+04 -8.91643e+04 1.62025e+06 2.96140e+02 -1.66631e+02 Constr. rmsd 3.14184e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44893999 vol min/aver 0.328! load imb.: force 10.9% pme mesh/force 1.118 Step Time 44894000 89788.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51302e+03 2.40484e+04 1.79821e+04 1.51414e+02 3.48100e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59938e+04 -2.10942e+03 -2.58666e+05 6.03850e+02 -1.44002e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54286e+04 -8.85729e+04 1.62019e+06 2.96686e+02 -7.42341e+01 Constr. rmsd 3.05352e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44894999 vol min/aver 0.336! load imb.: force 11.6% pme mesh/force 1.073 Step Time 44895000 89790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46582e+03 2.43985e+04 1.78222e+04 2.43917e+02 3.40977e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60697e+04 -2.56083e+03 -2.57967e+05 6.02205e+02 -1.43515e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57038e+04 -8.78116e+04 1.62038e+06 2.98159e+02 -1.49718e+02 Constr. rmsd 3.01871e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44895999 vol min/aver 0.342! load imb.: force 8.5% pme mesh/force 1.116 Step Time 44896000 89792.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50334e+03 2.41886e+04 1.79235e+04 1.72534e+02 3.51527e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61936e+04 -2.27587e+03 -2.58940e+05 6.49116e+02 -1.44070e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54056e+04 -8.86645e+04 1.62047e+06 2.96563e+02 1.78820e+02 Constr. rmsd 3.10996e-06 DD step 44896999 vol min/aver 0.347 load imb.: force 9.3% pme mesh/force 1.084 Step Time 44897000 89794.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50303e+03 2.42673e+04 1.78950e+04 1.63914e+02 3.43313e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62135e+04 -2.37889e+03 -2.58977e+05 6.12536e+02 -1.44268e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61487e+04 -8.81191e+04 1.62049e+06 3.00540e+02 -5.37827e+02 Constr. rmsd 3.06837e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44897999 vol min/aver 0.347! load imb.: force 10.7% pme mesh/force 1.115 Step Time 44898000 89796.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61459e+03 2.41923e+04 1.77414e+04 1.93354e+02 3.45206e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62256e+04 -1.90770e+03 -2.58494e+05 6.60474e+02 -1.43322e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49127e+04 -8.84088e+04 1.62046e+06 2.93925e+02 2.13235e+02 Constr. rmsd 3.06236e-06 DD step 44898999 vol min/aver 0.350 load imb.: force 11.9% pme mesh/force 1.110 Step Time 44899000 89798.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24538e+03 2.41600e+04 1.77687e+04 1.80542e+02 3.41922e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61214e+04 -2.55845e+03 -2.58657e+05 6.27918e+02 -1.44692e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52168e+04 -8.94754e+04 1.62060e+06 2.95552e+02 9.04988e+01 Constr. rmsd 2.99400e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44899999 vol min/aver 0.335! load imb.: force 12.3% pme mesh/force 1.104 Step Time 44900000 89800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44585e+03 2.46402e+04 1.77017e+04 1.54773e+02 3.50203e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60500e+04 -2.83277e+03 -2.58422e+05 6.68425e+02 -1.44092e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56294e+04 -8.84624e+04 1.62066e+06 2.97760e+02 -7.11538e+01 Constr. rmsd 3.00671e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44900999 vol min/aver 0.331! load imb.: force 10.0% pme mesh/force 1.090 Step Time 44901000 89802.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52327e+03 2.42986e+04 1.77385e+04 1.97607e+02 3.56442e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62317e+04 -2.38941e+03 -2.58607e+05 6.45937e+02 -1.43797e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50619e+04 -8.87346e+04 1.62063e+06 2.94723e+02 1.76241e+02 Constr. rmsd 3.02333e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44901999 vol min/aver 0.341! load imb.: force 11.2% pme mesh/force 1.093 Step Time 44902000 89804.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52715e+03 2.43596e+04 1.78657e+04 2.04061e+02 3.48949e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60909e+04 -2.28614e+03 -2.59369e+05 6.45437e+02 -1.44473e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52540e+04 -8.92189e+04 1.62073e+06 2.95751e+02 1.33757e+02 Constr. rmsd 3.06638e-06 DD step 44902999 vol min/aver 0.356 load imb.: force 11.6% pme mesh/force 1.105 Step Time 44903000 89806.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42745e+03 2.40511e+04 1.78183e+04 2.11439e+02 3.52193e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62038e+04 -3.08083e+03 -2.58446e+05 6.47031e+02 -1.44646e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52594e+04 -8.93868e+04 1.62090e+06 2.95780e+02 8.59737e+01 Constr. rmsd 3.16750e-06 DD step 44903999 vol min/aver 0.347 load imb.: force 8.8% pme mesh/force 1.121 Step Time 44904000 89808.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41104e+03 2.47102e+04 1.77059e+04 1.74110e+02 3.51343e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61916e+04 -2.00844e+03 -2.59612e+05 6.05627e+02 -1.44308e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52086e+04 -8.90995e+04 1.62095e+06 2.95508e+02 3.39336e+02 Constr. rmsd 2.80644e-06 DD step 44904999 vol min/aver 0.332 load imb.: force 15.1% pme mesh/force 1.108 Step Time 44905000 89810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63067e+03 2.44739e+04 1.78112e+04 1.84727e+02 3.47412e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60059e+04 -2.54716e+03 -2.58494e+05 6.26279e+02 -1.43834e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58157e+04 -8.80185e+04 1.62085e+06 2.98758e+02 2.35545e+01 Constr. rmsd 2.85552e-06 DD step 44905999 vol min/aver 0.348 load imb.: force 8.9% pme mesh/force 1.066 Step Time 44906000 89812.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42134e+03 2.48206e+04 1.78259e+04 1.81856e+02 3.48461e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63046e+04 -2.75548e+03 -2.58496e+05 6.27872e+02 -1.43584e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51705e+04 -8.84138e+04 1.62093e+06 2.95304e+02 -2.17459e+02 Constr. rmsd 3.19040e-06 DD step 44906999 vol min/aver 0.352 load imb.: force 10.0% pme mesh/force 1.078 Step Time 44907000 89814.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57172e+03 2.42710e+04 1.78562e+04 1.38417e+02 3.44816e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62396e+04 -2.39418e+03 -2.59275e+05 6.44445e+02 -1.44499e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49819e+04 -8.95173e+04 1.62096e+06 2.94295e+02 -1.81798e+01 Constr. rmsd 2.97962e-06 DD step 44907999 vol min/aver 0.371 load imb.: force 10.7% pme mesh/force 1.083 Step Time 44908000 89816.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39259e+03 2.41576e+04 1.78714e+04 1.92498e+02 3.49882e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62783e+04 -2.19436e+03 -2.59420e+05 6.57738e+02 -1.44566e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49795e+04 -8.95863e+04 1.62120e+06 2.94282e+02 -1.94818e+02 Constr. rmsd 3.06097e-06 DD step 44908999 vol min/aver 0.355 load imb.: force 10.1% pme mesh/force 1.076 Step Time 44909000 89818.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22395e+03 2.46539e+04 1.79948e+04 1.95681e+02 3.51026e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61342e+04 -1.91854e+03 -2.59545e+05 6.20844e+02 -1.44130e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53799e+04 -8.87498e+04 1.62133e+06 2.96425e+02 3.56834e+02 Constr. rmsd 3.01933e-06 DD step 44909999 vol min/aver 0.348 load imb.: force 9.6% pme mesh/force 1.061 Step Time 44910000 89820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30059e+03 2.41013e+04 1.77132e+04 1.68150e+02 3.41562e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63745e+04 -2.14696e+03 -2.58946e+05 6.14578e+02 -1.44405e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52395e+04 -8.91657e+04 1.62119e+06 2.95674e+02 -3.43186e+01 Constr. rmsd 2.96295e-06 DD step 44910999 vol min/aver 0.345 load imb.: force 10.6% pme mesh/force 1.092 Step Time 44911000 89822.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25664e+03 2.36457e+04 1.79871e+04 1.98924e+02 3.60373e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59268e+04 -2.47824e+03 -2.59724e+05 6.61833e+02 -1.45922e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50267e+04 -9.08952e+04 1.62130e+06 2.94535e+02 2.97925e+02 Constr. rmsd 2.93620e-06 DD step 44911999 vol min/aver 0.342 load imb.: force 9.4% pme mesh/force 1.063 Step Time 44912000 89824.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52344e+03 2.42351e+04 1.76728e+04 2.18018e+02 3.37208e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60140e+04 -1.85606e+03 -2.59554e+05 6.18833e+02 -1.44755e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56189e+04 -8.91366e+04 1.62127e+06 2.97704e+02 -3.81936e+02 Constr. rmsd 2.95206e-06 DD step 44912999 vol min/aver 0.348 load imb.: force 11.2% pme mesh/force 1.055 Step Time 44913000 89826.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58350e+03 2.48446e+04 1.78125e+04 1.74906e+02 3.36975e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61712e+04 -2.50139e+03 -2.59031e+05 6.66578e+02 -1.43909e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58656e+04 -8.80436e+04 1.62132e+06 2.99025e+02 -3.05900e+02 Constr. rmsd 2.92321e-06 DD step 44913999 vol min/aver 0.347 load imb.: force 8.5% pme mesh/force 1.072 Step Time 44914000 89828.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47005e+03 2.44358e+04 1.79685e+04 1.88544e+02 3.42586e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61601e+04 -2.00927e+03 -2.59681e+05 6.33755e+02 -1.44408e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58492e+04 -8.85588e+04 1.62145e+06 2.98937e+02 9.35053e+01 Constr. rmsd 3.00216e-06 DD step 44914999 vol min/aver 0.356 load imb.: force 11.0% pme mesh/force 1.120 Step Time 44915000 89830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41096e+03 2.45385e+04 1.78184e+04 2.03318e+02 3.48210e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60231e+04 -2.63721e+03 -2.58642e+05 6.26874e+02 -1.44176e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56390e+04 -8.85366e+04 1.62147e+06 2.97812e+02 -9.01312e+01 Constr. rmsd 3.12748e-06 DD step 44915999 vol min/aver 0.365 load imb.: force 12.9% pme mesh/force 1.096 Step Time 44916000 89832.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41040e+03 2.42026e+04 1.76896e+04 2.10242e+02 3.44965e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61688e+04 -2.44702e+03 -2.58980e+05 6.23996e+02 -1.44672e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53629e+04 -8.93091e+04 1.62154e+06 2.96334e+02 4.39149e+02 Constr. rmsd 2.97935e-06 DD step 44916999 vol min/aver 0.346 load imb.: force 13.0% pme mesh/force 1.108 Step Time 44917000 89834.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45328e+03 2.41129e+04 1.78298e+04 1.65659e+02 3.53923e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63304e+04 -2.20979e+03 -2.59721e+05 6.40806e+02 -1.44858e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58632e+04 -8.89951e+04 1.62171e+06 2.99012e+02 5.95980e+02 Constr. rmsd 2.84835e-06 DD step 44917999 vol min/aver 0.325 load imb.: force 11.0% pme mesh/force 1.072 Step Time 44918000 89836.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39922e+03 2.42915e+04 1.80002e+04 1.60885e+02 3.50726e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61166e+04 -2.99198e+03 -2.58692e+05 6.13844e+02 -1.44595e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50406e+04 -8.95539e+04 1.62176e+06 2.94609e+02 4.79456e+01 Constr. rmsd 2.84472e-06 DD step 44918999 vol min/aver 0.339 load imb.: force 9.3% pme mesh/force 1.121 Step Time 44919000 89838.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25080e+03 2.41378e+04 1.79689e+04 1.73290e+02 3.60002e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66075e+04 -2.48732e+03 -2.60051e+05 6.31447e+02 -1.45169e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47344e+04 -9.04343e+04 1.62163e+06 2.92970e+02 8.23878e+02 Constr. rmsd 2.91392e-06 DD step 44919999 vol min/aver 0.355 load imb.: force 8.6% pme mesh/force 1.096 Step Time 44920000 89840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28011e+03 2.42140e+04 1.78529e+04 1.87942e+02 3.46230e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63691e+04 -2.67503e+03 -2.58906e+05 5.89879e+02 -1.44625e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46564e+04 -8.99687e+04 1.62172e+06 2.92553e+02 -1.45544e+02 Constr. rmsd 2.98454e-06 DD step 44920999 vol min/aver 0.367 load imb.: force 12.9% pme mesh/force 1.111 Step Time 44921000 89842.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50492e+03 2.45875e+04 1.78421e+04 1.86587e+02 3.45859e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61422e+04 -2.24842e+03 -2.59306e+05 6.25936e+02 -1.44206e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52340e+04 -8.89724e+04 1.62177e+06 2.95644e+02 2.45231e+02 Constr. rmsd 2.98645e-06 DD step 44921999 vol min/aver 0.352 load imb.: force 10.4% pme mesh/force 1.077 Step Time 44922000 89844.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55659e+03 2.46878e+04 1.77540e+04 1.81499e+02 3.42112e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61020e+04 -2.39773e+03 -2.59193e+05 6.05925e+02 -1.44282e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53077e+04 -8.89742e+04 1.62190e+06 2.96038e+02 2.50147e+02 Constr. rmsd 3.08594e-06 DD step 44922999 vol min/aver 0.343 load imb.: force 11.5% pme mesh/force 1.055 Step Time 44923000 89846.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48313e+03 2.45074e+04 1.76963e+04 2.19306e+02 3.31648e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61734e+04 -1.73981e+03 -2.60005e+05 6.14128e+02 -1.44734e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49071e+04 -8.98271e+04 1.62187e+06 2.93895e+02 1.74115e+02 Constr. rmsd 2.97346e-06 DD step 44923999 vol min/aver 0.339 load imb.: force 11.3% pme mesh/force 1.047 Step Time 44924000 89848.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49746e+03 2.43446e+04 1.77930e+04 1.92285e+02 3.42729e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61802e+04 -1.82853e+03 -2.59559e+05 6.38963e+02 -1.44314e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55969e+04 -8.87169e+04 1.62198e+06 2.97587e+02 3.44419e+02 Constr. rmsd 3.19437e-06 DD step 44924999 vol min/aver 0.337 load imb.: force 11.3% pme mesh/force 1.057 Step Time 44925000 89850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66969e+03 2.45451e+04 1.76709e+04 1.86572e+02 3.45641e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63249e+04 -2.21583e+03 -2.58994e+05 6.44353e+02 -1.43712e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55202e+04 -8.81919e+04 1.62192e+06 2.97176e+02 -3.03558e+02 Constr. rmsd 3.04079e-06 DD step 44925999 vol min/aver 0.320 load imb.: force 11.7% pme mesh/force 1.046 Step Time 44926000 89852.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29091e+03 2.38916e+04 1.77669e+04 2.19403e+02 3.47475e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62514e+04 -1.46009e+03 -2.60130e+05 6.49773e+02 -1.45045e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53845e+04 -8.96608e+04 1.62187e+06 2.96449e+02 2.02459e+02 Constr. rmsd 3.06100e-06 DD step 44926999 vol min/aver 0.316 load imb.: force 9.2% pme mesh/force 1.063 Step Time 44927000 89854.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46745e+03 2.45348e+04 1.78656e+04 1.98822e+02 3.36146e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64650e+04 -1.73553e+03 -2.59638e+05 5.77335e+02 -1.43903e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56351e+04 -8.82675e+04 1.62180e+06 2.97791e+02 1.80255e+02 Constr. rmsd 3.07198e-06 DD step 44927999 vol min/aver 0.292 load imb.: force 8.8% pme mesh/force 1.083 Step Time 44928000 89856.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53263e+03 2.43074e+04 1.78218e+04 1.49088e+02 3.42859e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61499e+04 -1.93254e+03 -2.59639e+05 6.08082e+02 -1.44574e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53802e+04 -8.91940e+04 1.62184e+06 2.96427e+02 -4.87879e+01 Constr. rmsd 2.93637e-06 DD step 44928999 vol min/aver 0.310 load imb.: force 11.5% pme mesh/force 1.077 Step Time 44929000 89858.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43585e+03 2.43673e+04 1.78390e+04 2.08930e+02 3.45572e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61394e+04 -2.15963e+03 -2.58724e+05 6.28264e+02 -1.43809e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55439e+04 -8.82655e+04 1.62190e+06 2.97303e+02 3.71661e+02 Constr. rmsd 3.12610e-06 DD step 44929999 vol min/aver 0.306 load imb.: force 10.9% pme mesh/force 1.105 Step Time 44930000 89860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49575e+03 2.45044e+04 1.78960e+04 2.31375e+02 3.43797e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62504e+04 -2.66856e+03 -2.58974e+05 6.34166e+02 -1.44193e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52976e+04 -8.88949e+04 1.62208e+06 2.95985e+02 -2.70482e+02 Constr. rmsd 2.95069e-06 DD step 44930999 vol min/aver 0.293 load imb.: force 10.9% pme mesh/force 1.051 Step Time 44931000 89862.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63915e+03 2.44644e+04 1.79281e+04 2.33850e+02 3.40238e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61673e+04 -2.36985e+03 -2.59466e+05 6.18148e+02 -1.44383e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46972e+04 -8.96853e+04 1.62215e+06 2.92771e+02 -2.73933e+02 Constr. rmsd 3.02396e-06 DD step 44931999 vol min/aver 0.306 load imb.: force 9.5% pme mesh/force 1.086 Step Time 44932000 89864.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29112e+03 2.43483e+04 1.79489e+04 2.32488e+02 3.42995e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60795e+04 -2.42059e+03 -2.59571e+05 6.14491e+02 -1.45047e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56360e+04 -8.94110e+04 1.62220e+06 2.97796e+02 9.58676e+01 Constr. rmsd 3.16723e-06 DD step 44932999 vol min/aver 0.283 load imb.: force 10.4% pme mesh/force 1.068 Step Time 44933000 89866.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46104e+03 2.41131e+04 1.78628e+04 2.07111e+02 3.33979e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60926e+04 -2.67746e+03 -2.59450e+05 6.15381e+02 -1.45436e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46237e+04 -9.08119e+04 1.62226e+06 2.92378e+02 -4.46313e+02 Constr. rmsd 3.03361e-06 DD step 44933999 vol min/aver 0.298 load imb.: force 10.5% pme mesh/force 1.085 Step Time 44934000 89868.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52482e+03 2.44581e+04 1.78070e+04 1.87736e+02 3.41773e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63457e+04 -2.47530e+03 -2.59323e+05 5.72338e+02 -1.44485e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46824e+04 -8.98024e+04 1.62238e+06 2.92692e+02 1.96578e+02 Constr. rmsd 2.94397e-06 DD step 44934999 vol min/aver 0.301 load imb.: force 8.1% pme mesh/force 1.078 Step Time 44935000 89870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61409e+03 2.44895e+04 1.79290e+04 1.81414e+02 3.45818e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61241e+04 -2.74361e+03 -2.58897e+05 5.89430e+02 -1.44255e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54886e+04 -8.87664e+04 1.62221e+06 2.97007e+02 -6.59003e+01 Constr. rmsd 3.01767e-06 DD step 44935999 vol min/aver 0.320 load imb.: force 11.9% pme mesh/force 1.044 Step Time 44936000 89872.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42776e+03 2.44421e+04 1.79616e+04 1.99446e+02 3.57518e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63249e+04 -2.55848e+03 -2.58348e+05 6.11760e+02 -1.43363e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55812e+04 -8.77821e+04 1.62226e+06 2.97502e+02 8.37944e+01 Constr. rmsd 3.03159e-06 DD step 44936999 vol min/aver 0.332 load imb.: force 13.6% pme mesh/force 1.052 Step Time 44937000 89874.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52848e+03 2.45495e+04 1.77445e+04 2.07386e+02 3.41798e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60033e+04 -3.24022e+03 -2.58238e+05 6.12157e+02 -1.44415e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60378e+04 -8.83772e+04 1.62222e+06 2.99947e+02 4.77247e+01 Constr. rmsd 3.04134e-06 DD step 44937999 vol min/aver 0.334 load imb.: force 9.0% pme mesh/force 1.051 Step Time 44938000 89876.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64149e+03 2.39179e+04 1.78196e+04 1.83243e+02 3.45711e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59826e+04 -2.25196e+03 -2.59730e+05 6.44827e+02 -1.45335e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59043e+04 -8.94311e+04 1.62223e+06 2.99232e+02 -6.67257e+02 Constr. rmsd 2.89707e-06 DD step 44938999 vol min/aver 0.328 load imb.: force 8.1% pme mesh/force 1.088 Step Time 44939000 89878.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55836e+03 2.44307e+04 1.79955e+04 1.68786e+02 3.34086e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61631e+04 -2.08526e+03 -2.59377e+05 6.62739e+02 -1.44142e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58951e+04 -8.82466e+04 1.62224e+06 2.99183e+02 -3.97356e+02 Constr. rmsd 3.24863e-06 DD step 44939999 vol min/aver 0.328 load imb.: force 12.3% pme mesh/force 1.052 Step Time 44940000 89880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47818e+03 2.45801e+04 1.77466e+04 1.60331e+02 3.30538e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60899e+04 -1.71591e+03 -2.59811e+05 6.65053e+02 -1.44501e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50964e+04 -8.94047e+04 1.62221e+06 2.94908e+02 -1.76059e+02 Constr. rmsd 2.95266e-06 DD step 44940999 vol min/aver 0.335 load imb.: force 10.3% pme mesh/force 1.066 Step Time 44941000 89882.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55331e+03 2.43002e+04 1.79805e+04 1.78100e+02 3.40594e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62296e+04 -2.76184e+03 -2.58779e+05 6.03784e+02 -1.44290e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53427e+04 -8.89471e+04 1.62232e+06 2.96226e+02 -1.51349e+02 Constr. rmsd 3.01959e-06 DD step 44941999 vol min/aver 0.304 load imb.: force 10.7% pme mesh/force 1.098 Step Time 44942000 89884.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35548e+03 2.44025e+04 1.79774e+04 2.13887e+02 3.38427e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62233e+04 -2.55140e+03 -2.59255e+05 5.79847e+02 -1.44670e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53805e+04 -8.92890e+04 1.62247e+06 2.96428e+02 -5.93449e+01 Constr. rmsd 3.09966e-06 DD step 44942999 vol min/aver 0.297 load imb.: force 11.3% pme mesh/force 1.080 Step Time 44943000 89886.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55186e+03 2.44388e+04 1.80201e+04 1.57641e+02 3.35564e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61119e+04 -1.73631e+03 -2.60051e+05 5.85068e+02 -1.44566e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50597e+04 -8.95065e+04 1.62250e+06 2.94711e+02 3.29691e+01 Constr. rmsd 2.89723e-06 DD step 44943999 vol min/aver 0.299 load imb.: force 12.6% pme mesh/force 1.069 Step Time 44944000 89888.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56762e+03 2.43186e+04 1.78839e+04 1.56951e+02 3.51300e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62224e+04 -1.56565e+03 -2.60607e+05 6.11016e+02 -1.44899e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53004e+04 -8.95986e+04 1.62247e+06 2.96000e+02 2.77048e+02 Constr. rmsd 3.04594e-06 DD step 44944999 vol min/aver 0.320 load imb.: force 10.5% pme mesh/force 1.092 Step Time 44945000 89890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46992e+03 2.47805e+04 1.78027e+04 2.04583e+02 3.50317e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61079e+04 -2.00578e+03 -2.58974e+05 5.99273e+02 -1.43512e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51832e+04 -8.83289e+04 1.62248e+06 2.95372e+02 3.66486e+02 Constr. rmsd 2.89901e-06 DD step 44945999 vol min/aver 0.334 load imb.: force 10.7% pme mesh/force 1.101 Step Time 44946000 89892.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61215e+03 2.46933e+04 1.81262e+04 2.17311e+02 3.32336e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62725e+04 -2.74591e+03 -2.58903e+05 5.44034e+02 -1.43860e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50822e+04 -8.87778e+04 1.62247e+06 2.94832e+02 -6.80549e+02 Constr. rmsd 2.91617e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44946999 vol min/aver 0.354! load imb.: force 11.4% pme mesh/force 1.112 Step Time 44947000 89894.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53630e+03 2.43083e+04 1.81790e+04 2.28008e+02 3.45911e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60512e+04 -2.45582e+03 -2.58058e+05 6.12094e+02 -1.43140e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58450e+04 -8.72951e+04 1.62251e+06 2.98915e+02 -1.70556e+02 Constr. rmsd 3.14273e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44947999 vol min/aver 0.371! load imb.: force 9.9% pme mesh/force 1.063 Step Time 44948000 89896.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56225e+03 2.40669e+04 1.81213e+04 1.91646e+02 3.35599e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60383e+04 -2.23510e+03 -2.59043e+05 6.60344e+02 -1.44281e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57998e+04 -8.84814e+04 1.62245e+06 2.98673e+02 -2.95637e+02 Constr. rmsd 2.94453e-06 DD step 44948999 vol min/aver 0.361 load imb.: force 11.2% pme mesh/force 1.061 Step Time 44949000 89898.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53945e+03 2.41180e+04 1.80905e+04 1.53603e+02 3.40661e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62335e+04 -1.91635e+03 -2.58936e+05 6.27756e+02 -1.43683e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55453e+04 -8.81373e+04 1.62255e+06 2.97311e+02 3.68035e+02 Constr. rmsd 3.03224e-06 DD step 44949999 vol min/aver 0.355 load imb.: force 10.6% pme mesh/force 1.152 Step Time 44950000 89900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50942e+03 2.46142e+04 1.79595e+04 1.61578e+02 3.35805e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61348e+04 -2.23740e+03 -2.59096e+05 6.48052e+02 -1.43948e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57781e+04 -8.81694e+04 1.62258e+06 2.98557e+02 2.34737e+02 Constr. rmsd 3.03069e-06 DD step 44950999 vol min/aver 0.352 load imb.: force 11.0% pme mesh/force 1.073 Step Time 44951000 89902.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43072e+03 2.41502e+04 1.81342e+04 2.09544e+02 3.41060e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61664e+04 -2.97591e+03 -2.58146e+05 6.20700e+02 -1.44000e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53921e+04 -8.86077e+04 1.62261e+06 2.96491e+02 -3.25887e+02 Constr. rmsd 3.03216e-06 DD step 44951999 vol min/aver 0.355 load imb.: force 9.3% pme mesh/force 1.114 Step Time 44952000 89904.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45285e+03 2.46798e+04 1.80351e+04 2.07514e+02 3.41763e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60413e+04 -2.75743e+03 -2.58858e+05 6.08212e+02 -1.44173e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62318e+04 -8.79410e+04 1.62272e+06 3.00985e+02 -4.31752e+02 Constr. rmsd 3.07348e-06 DD step 44952999 vol min/aver 0.339 load imb.: force 9.0% pme mesh/force 1.082 Step Time 44953000 89906.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69550e+03 2.38280e+04 1.80449e+04 1.67789e+02 3.58331e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63617e+04 -2.40879e+03 -2.58884e+05 6.07852e+02 -1.44004e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52648e+04 -8.87388e+04 1.62288e+06 2.95809e+02 -3.71247e+02 Constr. rmsd 3.09533e-06 DD step 44953999 vol min/aver 0.332 load imb.: force 9.4% pme mesh/force 1.098 Step Time 44954000 89908.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71560e+03 2.43908e+04 1.78841e+04 1.88305e+02 3.35598e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62340e+04 -1.85413e+03 -2.59325e+05 6.15957e+02 -1.43794e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47041e+04 -8.90901e+04 1.62289e+06 2.92808e+02 -3.16393e+02 Constr. rmsd 2.92989e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44954999 vol min/aver 0.329! load imb.: force 11.7% pme mesh/force 1.050 Step Time 44955000 89910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60452e+03 2.40853e+04 1.79702e+04 1.54680e+02 3.51648e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61843e+04 -2.11689e+03 -2.59244e+05 6.23888e+02 -1.44222e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62260e+04 -8.79957e+04 1.62292e+06 3.00954e+02 2.95482e+02 Constr. rmsd 3.16512e-06 DD step 44955999 vol min/aver 0.332 load imb.: force 9.6% pme mesh/force 1.095 Step Time 44956000 89912.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63414e+03 2.41200e+04 1.80247e+04 1.88893e+02 3.41832e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62064e+04 -2.20647e+03 -2.59637e+05 6.16859e+02 -1.44634e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61206e+04 -8.85131e+04 1.62299e+06 3.00390e+02 -1.32759e+02 Constr. rmsd 3.16293e-06 DD step 44956999 vol min/aver 0.337 load imb.: force 11.2% pme mesh/force 1.069 Step Time 44957000 89914.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42470e+03 2.43502e+04 1.78675e+04 2.01079e+02 3.40403e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62561e+04 -2.13694e+03 -2.59610e+05 6.43376e+02 -1.44600e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46616e+04 -8.99387e+04 1.62295e+06 2.92580e+02 -6.00054e+01 Constr. rmsd 2.89359e-06 DD step 44957999 vol min/aver 0.336 load imb.: force 10.0% pme mesh/force 1.041 Step Time 44958000 89916.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46393e+03 2.41383e+04 1.79800e+04 1.71000e+02 3.37379e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61744e+04 -2.12016e+03 -2.59132e+05 6.35980e+02 -1.44315e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54665e+04 -8.88488e+04 1.62302e+06 2.96888e+02 3.90427e+00 Constr. rmsd 3.12730e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44958999 vol min/aver 0.308! load imb.: force 14.9% pme mesh/force 1.073 Step Time 44959000 89918.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59698e+03 2.38877e+04 1.79519e+04 2.16619e+02 3.50101e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61116e+04 -2.37381e+03 -2.59627e+05 6.16623e+02 -1.45118e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45144e+04 -9.06040e+04 1.62309e+06 2.91793e+02 -1.19115e+01 Constr. rmsd 2.94594e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44959999 vol min/aver 0.319! load imb.: force 11.0% pme mesh/force 1.052 Step Time 44960000 89920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38654e+03 2.41347e+04 1.80802e+04 1.66646e+02 3.35864e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59665e+04 -1.79886e+03 -2.59897e+05 5.95570e+02 -1.45007e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59342e+04 -8.90726e+04 1.62304e+06 2.99392e+02 -5.68036e+01 Constr. rmsd 3.03948e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44960999 vol min/aver 0.295! load imb.: force 13.1% pme mesh/force 1.024 Step Time 44961000 89922.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54763e+03 2.43990e+04 1.81272e+04 1.75908e+02 3.43775e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60252e+04 -1.95577e+03 -2.59298e+05 6.34345e+02 -1.43906e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54714e+04 -8.84349e+04 1.62305e+06 2.96915e+02 -1.59878e+02 Constr. rmsd 3.11540e-06 DD step 44961999 vol min/aver 0.298 load imb.: force 13.9% pme mesh/force 1.061 Step Time 44962000 89924.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51684e+03 2.42353e+04 1.79886e+04 1.76456e+02 3.35823e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60351e+04 -1.37385e+03 -2.59730e+05 6.21745e+02 -1.44172e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62050e+04 -8.79671e+04 1.62308e+06 3.00842e+02 2.43575e+02 Constr. rmsd 3.11789e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44962999 vol min/aver 0.293! load imb.: force 8.7% pme mesh/force 1.060 Step Time 44963000 89926.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50137e+03 2.46514e+04 1.78302e+04 1.96988e+02 3.26571e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58683e+04 -2.08735e+03 -2.58725e+05 6.38064e+02 -1.43861e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45092e+04 -8.93516e+04 1.62307e+06 2.91765e+02 -2.17345e+02 Constr. rmsd 2.91747e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44963999 vol min/aver 0.270! load imb.: force 12.6% pme mesh/force 1.107 Step Time 44964000 89928.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42817e+03 2.43960e+04 1.80520e+04 1.69600e+02 3.44351e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59942e+04 -2.07022e+03 -2.59187e+05 6.24509e+02 -1.44150e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53557e+04 -8.87938e+04 1.62308e+06 2.96296e+02 -5.12442e+02 Constr. rmsd 3.11134e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44964999 vol min/aver 0.290! load imb.: force 10.3% pme mesh/force 1.107 Step Time 44965000 89930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66427e+03 2.41267e+04 1.78594e+04 2.13370e+02 3.37798e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60747e+04 -2.32002e+03 -2.58392e+05 6.07435e+02 -1.43788e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52564e+04 -8.85313e+04 1.62313e+06 2.95764e+02 -4.68688e+02 Constr. rmsd 3.10222e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44965999 vol min/aver 0.292! load imb.: force 9.8% pme mesh/force 1.095 Step Time 44966000 89932.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46700e+03 2.44432e+04 1.79726e+04 1.94558e+02 3.35327e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59718e+04 -2.54392e+03 -2.58806e+05 6.10252e+02 -1.44338e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50898e+04 -8.92478e+04 1.62324e+06 2.94873e+02 3.89068e+01 Constr. rmsd 2.97559e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44966999 vol min/aver 0.290! load imb.: force 11.5% pme mesh/force 1.108 Step Time 44967000 89934.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55926e+03 2.44742e+04 1.79238e+04 1.64769e+02 3.28213e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59373e+04 -2.54066e+03 -2.58351e+05 7.08153e+02 -1.43842e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52295e+04 -8.86121e+04 1.62343e+06 2.95620e+02 2.76376e+02 Constr. rmsd 3.12144e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44967999 vol min/aver 0.284! load imb.: force 10.1% pme mesh/force 1.078 Step Time 44968000 89936.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39890e+03 2.45262e+04 1.80155e+04 1.88212e+02 3.47424e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62421e+04 -2.23220e+03 -2.58795e+05 5.76285e+02 -1.43606e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44527e+04 -8.91535e+04 1.62342e+06 2.91462e+02 2.58250e+02 Constr. rmsd 2.95302e-06 DD step 44968999 vol min/aver 0.288 load imb.: force 10.3% pme mesh/force 1.102 Step Time 44969000 89938.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49612e+03 2.47121e+04 1.78995e+04 1.80276e+02 3.33746e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61310e+04 -2.22037e+03 -2.59340e+05 5.96222e+02 -1.44208e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52876e+04 -8.89202e+04 1.62335e+06 2.95931e+02 -5.50888e+01 Constr. rmsd 3.05666e-06 DD step 44969999 vol min/aver 0.304 load imb.: force 9.5% pme mesh/force 1.065 Step Time 44970000 89940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43511e+03 2.43302e+04 1.78188e+04 1.74193e+02 3.43793e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63835e+04 -2.12215e+03 -2.59770e+05 5.99602e+02 -1.44713e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46936e+04 -9.00195e+04 1.62352e+06 2.92751e+02 -1.73153e+02 Constr. rmsd 3.00820e-06 DD step 44970999 vol min/aver 0.303 load imb.: force 9.1% pme mesh/force 1.124 Step Time 44971000 89942.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51602e+03 2.44172e+04 1.80947e+04 1.52587e+02 3.42452e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61730e+04 -2.02070e+03 -2.59198e+05 6.06517e+02 -1.43835e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56097e+04 -8.82249e+04 1.62354e+06 2.97655e+02 -5.95464e+02 Constr. rmsd 3.03836e-06 DD step 44971999 vol min/aver 0.303 load imb.: force 14.4% pme mesh/force 1.087 Step Time 44972000 89944.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59409e+03 2.43486e+04 1.80484e+04 1.70871e+02 3.39642e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59386e+04 -2.73299e+03 -2.58597e+05 5.83016e+02 -1.44250e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64209e+04 -8.78295e+04 1.62357e+06 3.01997e+02 1.94822e+01 Constr. rmsd 3.09670e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44972999 vol min/aver 0.293! load imb.: force 10.8% pme mesh/force 1.115 Step Time 44973000 89946.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.79186e+03 2.44198e+04 1.78278e+04 1.69316e+02 3.47065e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61013e+04 -2.90106e+03 -2.57348e+05 6.34177e+02 -1.42834e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54746e+04 -8.73598e+04 1.62354e+06 2.96932e+02 -2.72669e+02 Constr. rmsd 3.04538e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 44973999 vol min/aver 0.303! load imb.: force 10.9% pme mesh/force 1.124 Step Time 44974000 89948.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60359e+03 2.45388e+04 1.79477e+04 1.70247e+02 3.42174e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59920e+04 -2.17640e+03 -2.59218e+05 6.04155e+02 -1.44116e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51645e+04 -8.89513e+04 1.62345e+06 2.95272e+02 -1.77820e+02 Constr. rmsd 3.00118e-06 DD step 44974999 vol min/aver 0.315 load imb.: force 12.4% pme mesh/force 1.085 Step Time 44975000 89950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43064e+03 2.42351e+04 1.78953e+04 1.89836e+02 3.37126e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61138e+04 -2.37754e+03 -2.58966e+05 5.65692e+02 -1.44542e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52800e+04 -8.92620e+04 1.62352e+06 2.95891e+02 -1.61229e+02 Constr. rmsd 3.15081e-06 DD step 44975999 vol min/aver 0.296 load imb.: force 9.9% pme mesh/force 1.134 Step Time 44976000 89952.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53229e+03 2.39752e+04 1.78794e+04 1.65534e+02 3.50210e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62917e+04 -2.30538e+03 -2.58995e+05 6.13594e+02 -1.44340e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57716e+04 -8.85689e+04 1.62375e+06 2.98522e+02 2.16032e+01 Constr. rmsd 3.25378e-06 DD step 44976999 vol min/aver 0.289 load imb.: force 11.1% pme mesh/force 1.088 Step Time 44977000 89954.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38214e+03 2.43621e+04 1.78501e+04 1.65530e+02 3.43734e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62794e+04 -1.80079e+03 -2.60040e+05 6.09448e+02 -1.44755e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49197e+04 -8.98353e+04 1.62387e+06 2.93962e+02 5.62139e+01 Constr. rmsd 2.88574e-06 DD step 44977999 vol min/aver 0.308 load imb.: force 9.9% pme mesh/force 1.081 Step Time 44978000 89956.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38905e+03 2.40816e+04 1.80194e+04 1.73537e+02 3.39708e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61165e+04 -2.74971e+03 -2.58726e+05 6.11025e+02 -1.44687e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47075e+04 -8.99799e+04 1.62391e+06 2.92826e+02 5.11987e+02 Constr. rmsd 3.00024e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 44978999 vol min/aver 0.303! load imb.: force 14.0% pme mesh/force 1.117 Step Time 44979000 89958.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43678e+03 2.48162e+04 1.79745e+04 1.91908e+02 3.44926e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61955e+04 -1.73249e+03 -2.60524e+05 5.79872e+02 -1.44613e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53737e+04 -8.92393e+04 1.62392e+06 2.96392e+02 -6.65473e+01 Constr. rmsd 2.94958e-06 DD step 44979999 vol min/aver 0.300 load imb.: force 12.8% pme mesh/force 1.085 Step Time 44980000 89960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42724e+03 2.42417e+04 1.79326e+04 1.66259e+02 3.39961e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61749e+04 -1.25128e+03 -2.60514e+05 5.94460e+02 -1.44829e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44509e+04 -9.03781e+04 1.62391e+06 2.91452e+02 2.90767e+02 Constr. rmsd 2.90768e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 44980999 vol min/aver 0.298! load imb.: force 7.9% pme mesh/force 1.149 Step Time 44981000 89962.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50004e+03 2.39780e+04 1.77076e+04 2.09891e+02 3.40906e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63558e+04 -2.72813e+03 -2.59773e+05 5.89934e+02 -1.45751e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53338e+04 -9.04173e+04 1.62385e+06 2.96178e+02 -3.39605e+02 Constr. rmsd 2.96900e-06 DD step 44981999 vol min/aver 0.291 load imb.: force 9.4% pme mesh/force 1.062 Step Time 44982000 89964.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48685e+03 2.41608e+04 1.76808e+04 1.76405e+02 3.41176e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61995e+04 -2.04211e+03 -2.59754e+05 6.51768e+02 -1.45028e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59035e+04 -8.91242e+04 1.62394e+06 2.99228e+02 -8.65596e+01 Constr. rmsd 3.21804e-06 DD step 44982999 vol min/aver 0.284 load imb.: force 11.2% pme mesh/force 1.095 Step Time 44983000 89966.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.73823e+03 2.44668e+04 1.80627e+04 1.82301e+02 3.39150e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58447e+04 -2.76506e+03 -2.58310e+05 6.00551e+02 -1.43788e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51072e+04 -8.86806e+04 1.62410e+06 2.94966e+02 -2.88860e+02 Constr. rmsd 3.01432e-06 DD step 44983999 vol min/aver 0.309 load imb.: force 14.9% pme mesh/force 1.090 Step Time 44984000 89968.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64318e+03 2.40173e+04 1.78343e+04 2.07977e+02 3.43040e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59658e+04 -2.60081e+03 -2.58935e+05 6.10620e+02 -1.44826e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57235e+04 -8.91024e+04 1.62396e+06 2.98264e+02 -2.44769e+02 Constr. rmsd 3.12960e-06 DD step 44984999 vol min/aver 0.305 load imb.: force 11.7% pme mesh/force 1.109 Step Time 44985000 89970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63727e+03 2.48965e+04 1.79092e+04 1.75814e+02 3.48011e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59594e+04 -2.38361e+03 -2.58556e+05 5.90821e+02 -1.43291e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57393e+04 -8.75515e+04 1.62400e+06 2.98349e+02 1.19497e+02 Constr. rmsd 3.18983e-06 DD step 44985999 vol min/aver 0.293 load imb.: force 14.1% pme mesh/force 1.088 Step Time 44986000 89972.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45875e+03 2.47209e+04 1.79121e+04 1.94953e+02 3.59349e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61396e+04 -2.77140e+03 -2.58168e+05 6.02091e+02 -1.43318e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52228e+04 -8.80950e+04 1.62400e+06 2.95584e+02 1.05567e+02 Constr. rmsd 2.97477e-06 DD step 44986999 vol min/aver 0.307 load imb.: force 11.0% pme mesh/force 1.086 Step Time 44987000 89974.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48865e+03 2.40508e+04 1.79646e+04 2.37951e+02 3.43161e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60939e+04 -2.61624e+03 -2.59073e+05 6.48519e+02 -1.44773e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51355e+04 -8.96374e+04 1.62402e+06 2.95117e+02 -3.57007e+02 Constr. rmsd 2.92012e-06 DD step 44987999 vol min/aver 0.304 load imb.: force 9.3% pme mesh/force 1.091 Step Time 44988000 89976.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37346e+03 2.40290e+04 1.81109e+04 1.43879e+02 3.39720e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60253e+04 -2.44352e+03 -2.58931e+05 6.21359e+02 -1.44674e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50680e+04 -8.96059e+04 1.62415e+06 2.94756e+02 -5.26282e+01 Constr. rmsd 2.92461e-06 DD step 44988999 vol min/aver 0.308 load imb.: force 13.2% pme mesh/force 1.081 Step Time 44989000 89978.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54506e+03 2.38978e+04 1.79602e+04 2.07442e+02 3.48490e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60643e+04 -1.38345e+03 -2.59973e+05 6.27907e+02 -1.44569e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42517e+04 -9.03168e+04 1.62417e+06 2.90386e+02 7.04976e+02 Constr. rmsd 3.02834e-06 DD step 44989999 vol min/aver 0.303 load imb.: force 11.6% pme mesh/force 1.063 Step Time 44990000 89980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56847e+03 2.38275e+04 1.78744e+04 2.12939e+02 3.52341e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59631e+04 -1.47937e+03 -2.59859e+05 6.55670e+02 -1.44713e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49961e+04 -8.97170e+04 1.62415e+06 2.94371e+02 3.25161e+02 Constr. rmsd 2.97851e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 44990999 vol min/aver 0.305! load imb.: force 13.4% pme mesh/force 1.067 Step Time 44991000 89982.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35335e+03 2.39911e+04 1.79019e+04 1.97650e+02 3.49335e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61723e+04 -2.77903e+03 -2.59121e+05 6.10331e+02 -1.45180e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55619e+04 -8.96182e+04 1.62407e+06 2.97399e+02 -8.08945e+01 Constr. rmsd 3.01032e-06 DD step 44991999 vol min/aver 0.322 load imb.: force 9.0% pme mesh/force 1.176 Step Time 44992000 89984.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41752e+03 2.40012e+04 1.79711e+04 1.68082e+02 3.53359e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60918e+04 -2.15963e+03 -2.59076e+05 5.68906e+02 -1.44484e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53451e+04 -8.91386e+04 1.62416e+06 2.96239e+02 1.53589e+02 Constr. rmsd 3.13915e-06 DD step 44992999 vol min/aver 0.313 load imb.: force 12.2% pme mesh/force 1.061 Step Time 44993000 89986.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41441e+03 2.43910e+04 1.80573e+04 2.21478e+02 3.45066e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60132e+04 -1.95760e+03 -2.58937e+05 6.11971e+02 -1.43735e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64002e+04 -8.73345e+04 1.62430e+06 3.01886e+02 1.23197e+02 Constr. rmsd 3.12248e-06 DD step 44993999 vol min/aver 0.317 load imb.: force 8.7% pme mesh/force 1.101 Step Time 44994000 89988.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34298e+03 2.43669e+04 1.80408e+04 1.62635e+02 3.31952e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60682e+04 -2.07643e+03 -2.59088e+05 6.61874e+02 -1.44202e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57307e+04 -8.84709e+04 1.62422e+06 2.98303e+02 -7.38168e+02 Constr. rmsd 3.10189e-06 DD step 44994999 vol min/aver 0.287 load imb.: force 7.8% pme mesh/force 1.089 Step Time 44995000 89990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.20410e+03 2.43164e+04 1.80400e+04 2.36770e+02 3.43446e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60761e+04 -2.20888e+03 -2.59200e+05 5.97700e+02 -1.44504e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57962e+04 -8.87075e+04 1.62435e+06 2.98654e+02 2.99926e+02 Constr. rmsd 3.20161e-06 DD step 44995999 vol min/aver 0.297 load imb.: force 9.4% pme mesh/force 1.119 Step Time 44996000 89992.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54976e+03 2.40256e+04 1.78905e+04 1.77697e+02 3.52068e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61281e+04 -1.83021e+03 -2.59318e+05 5.80629e+02 -1.44275e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55567e+04 -8.87186e+04 1.62443e+06 2.97371e+02 4.37762e+02 Constr. rmsd 3.01336e-06 DD step 44996999 vol min/aver 0.302 load imb.: force 10.3% pme mesh/force 1.103 Step Time 44997000 89994.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58510e+03 2.43090e+04 1.79388e+04 1.68151e+02 3.45567e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61116e+04 -2.03112e+03 -2.59222e+05 6.17654e+02 -1.44068e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55610e+04 -8.85065e+04 1.62437e+06 2.97394e+02 -1.63846e+02 Constr. rmsd 2.88516e-06 DD step 44997999 vol min/aver 0.287 load imb.: force 9.8% pme mesh/force 1.129 Step Time 44998000 89996.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65836e+03 2.42276e+04 1.78185e+04 1.72423e+02 3.43384e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63175e+04 -2.81321e+03 -2.58761e+05 6.57567e+02 -1.44288e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56368e+04 -8.86512e+04 1.62461e+06 2.97800e+02 -5.76022e+02 Constr. rmsd 3.07650e-06 DD step 44998999 vol min/aver 0.292 load imb.: force 11.2% pme mesh/force 1.069 Step Time 44999000 89998.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45900e+03 2.42848e+04 1.76594e+04 1.95219e+02 3.37496e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61267e+04 -1.64246e+03 -2.58924e+05 6.45562e+02 -1.43821e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51599e+04 -8.86611e+04 1.62449e+06 2.95247e+02 2.50939e+02 Constr. rmsd 3.02023e-06 DD step 44999999 vol min/aver 0.307 load imb.: force 10.0% pme mesh/force 1.105 Step Time 45000000 90000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54370e+03 2.44470e+04 1.79315e+04 2.09443e+02 3.45695e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63866e+04 -2.57301e+03 -2.58862e+05 6.10407e+02 -1.43850e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53248e+04 -8.85249e+04 1.62464e+06 2.96130e+02 -1.73221e+02 Constr. rmsd 2.97821e-06 DD step 45000999 vol min/aver 0.336 load imb.: force 10.0% pme mesh/force 1.108 Step Time 45001000 90002.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34337e+03 2.42575e+04 1.79033e+04 1.85921e+02 3.46724e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59654e+04 -1.21115e+03 -2.60310e+05 6.45681e+02 -1.44753e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53446e+04 -8.94084e+04 1.62469e+06 2.96236e+02 3.08518e+02 Constr. rmsd 3.04441e-06 DD step 45001999 vol min/aver 0.323 load imb.: force 13.2% pme mesh/force 1.090 Step Time 45002000 90004.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50693e+03 2.41817e+04 1.80681e+04 1.51584e+02 3.55294e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61597e+04 -2.30109e+03 -2.59165e+05 6.15796e+02 -1.44229e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58149e+04 -8.84144e+04 1.62463e+06 2.98753e+02 3.13609e+02 Constr. rmsd 3.06707e-06 DD step 45002999 vol min/aver 0.329 load imb.: force 15.2% pme mesh/force 1.097 Step Time 45003000 90006.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42322e+03 2.43204e+04 1.80369e+04 1.98820e+02 3.52260e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61192e+04 -2.48288e+03 -2.58937e+05 6.51102e+02 -1.44148e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48730e+04 -8.92745e+04 1.62461e+06 2.93712e+02 -5.17234e+02 Constr. rmsd 2.93058e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45003999 vol min/aver 0.332! load imb.: force 9.5% pme mesh/force 1.101 Step Time 45004000 90008.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53224e+03 2.42819e+04 1.78400e+04 1.81816e+02 3.49527e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61516e+04 -1.66509e+03 -2.59958e+05 6.23822e+02 -1.44516e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47323e+04 -8.97836e+04 1.62460e+06 2.92959e+02 4.21201e+02 Constr. rmsd 2.97492e-06 DD step 45004999 vol min/aver 0.302 load imb.: force 8.6% pme mesh/force 1.071 Step Time 45005000 90010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65773e+03 2.42125e+04 1.79073e+04 1.60518e+02 3.49498e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61765e+04 -2.33048e+03 -2.59284e+05 6.72311e+02 -1.44333e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48361e+04 -8.94968e+04 1.62461e+06 2.93514e+02 -2.76167e+02 Constr. rmsd 2.84730e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45005999 vol min/aver 0.306! load imb.: force 9.6% pme mesh/force 1.069 Step Time 45006000 90012.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30763e+03 2.42728e+04 1.76825e+04 2.12458e+02 3.55537e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62553e+04 -2.31385e+03 -2.59087e+05 6.54822e+02 -1.44460e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56425e+04 -8.88178e+04 1.62463e+06 2.97830e+02 6.51808e+02 Constr. rmsd 3.11880e-06 DD step 45006999 vol min/aver 0.321 load imb.: force 10.8% pme mesh/force 1.113 Step Time 45007000 90014.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61959e+03 2.44674e+04 1.79140e+04 1.76824e+02 3.36982e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61424e+04 -1.93042e+03 -2.59193e+05 6.01032e+02 -1.43832e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53464e+04 -8.84859e+04 1.62457e+06 2.96246e+02 -3.03186e+02 Constr. rmsd 2.94864e-06 DD step 45007999 vol min/aver 0.310 load imb.: force 12.7% pme mesh/force 1.104 Step Time 45008000 90016.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38391e+03 2.44762e+04 1.80655e+04 2.01737e+02 3.46449e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61727e+04 -1.64479e+03 -2.59442e+05 6.54687e+02 -1.43668e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57287e+04 -8.79394e+04 1.62466e+06 2.98292e+02 3.66862e+02 Constr. rmsd 3.01324e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 45008999 vol min/aver 0.309! load imb.: force 10.4% pme mesh/force 1.089 Step Time 45009000 90018.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30908e+03 2.42457e+04 1.80355e+04 1.64874e+02 3.53634e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62948e+04 -1.85133e+03 -2.59920e+05 6.45534e+02 -1.44539e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49839e+04 -8.95554e+04 1.62479e+06 2.94305e+02 1.54771e+01 Constr. rmsd 2.92720e-06 DD step 45009999 vol min/aver 0.307 load imb.: force 12.5% pme mesh/force 1.077 Step Time 45010000 90020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47887e+03 2.40560e+04 1.78934e+04 1.67445e+02 3.34284e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63627e+04 -1.03984e+03 -2.60879e+05 6.44354e+02 -1.44973e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47152e+04 -9.02580e+04 1.62482e+06 2.92867e+02 -1.18820e+02 Constr. rmsd 2.88612e-06 DD step 45010999 vol min/aver 0.302 load imb.: force 10.1% pme mesh/force 1.111 Step Time 45011000 90022.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52437e+03 2.43870e+04 1.79396e+04 1.81180e+02 3.43215e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62930e+04 -1.84373e+03 -2.60114e+05 6.44335e+02 -1.44556e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53544e+04 -8.92012e+04 1.62486e+06 2.96288e+02 -1.18534e+02 Constr. rmsd 2.97417e-06 DD step 45011999 vol min/aver 0.287 load imb.: force 10.0% pme mesh/force 1.082 Step Time 45012000 90024.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45637e+03 2.42635e+04 1.80163e+04 2.26529e+02 3.36744e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63375e+04 -1.34552e+03 -2.60396e+05 6.30687e+02 -1.44443e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50503e+04 -8.93929e+04 1.62492e+06 2.94661e+02 2.17595e+02 Constr. rmsd 3.10643e-06 DD step 45012999 vol min/aver 0.291 load imb.: force 12.7% pme mesh/force 1.068 Step Time 45013000 90026.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58910e+03 2.40947e+04 1.78990e+04 1.78133e+02 3.46489e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65146e+04 -2.14337e+03 -2.59299e+05 6.14803e+02 -1.44087e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54249e+04 -8.86623e+04 1.62509e+06 2.96666e+02 1.20653e+02 Constr. rmsd 2.89718e-06 DD step 45013999 vol min/aver 0.301 load imb.: force 14.5% pme mesh/force 1.095 Step Time 45014000 90028.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40869e+03 2.47617e+04 1.82006e+04 1.79269e+02 3.44900e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62585e+04 -2.56019e+03 -2.58891e+05 5.84392e+02 -1.43609e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54183e+04 -8.81904e+04 1.62512e+06 2.96631e+02 -3.03432e+02 Constr. rmsd 3.06006e-06 DD step 45014999 vol min/aver 0.291 load imb.: force 13.4% pme mesh/force 1.072 Step Time 45015000 90030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61316e+03 2.42353e+04 1.79869e+04 1.86880e+02 3.42687e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64473e+04 -1.34488e+03 -2.61256e+05 6.43169e+02 -1.45061e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57515e+04 -8.93098e+04 1.62507e+06 2.98414e+02 1.18814e+02 Constr. rmsd 3.00431e-06 DD step 45015999 vol min/aver 0.306 load imb.: force 13.8% pme mesh/force 1.076 Step Time 45016000 90032.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59018e+03 2.44417e+04 1.79797e+04 2.35857e+02 3.47234e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67020e+04 -2.09403e+03 -2.59675e+05 5.91498e+02 -1.43756e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59507e+04 -8.78048e+04 1.62503e+06 2.99481e+02 -1.40640e+02 Constr. rmsd 3.10317e-06 DD step 45016999 vol min/aver 0.321 load imb.: force 9.2% pme mesh/force 1.108 Step Time 45017000 90034.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38145e+03 2.46189e+04 1.79483e+04 2.00399e+02 3.38999e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63619e+04 -1.74256e+03 -2.59889e+05 6.12107e+02 -1.44119e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51680e+04 -8.89506e+04 1.62516e+06 2.95291e+02 3.63455e+02 Constr. rmsd 2.94463e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 45017999 vol min/aver 0.315! load imb.: force 9.9% pme mesh/force 1.108 Step Time 45018000 90036.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33436e+03 2.40276e+04 1.79938e+04 1.84437e+02 3.47364e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63768e+04 -2.41785e+03 -2.59867e+05 6.19363e+02 -1.45275e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44242e+04 -9.08507e+04 1.62524e+06 2.91309e+02 -8.41776e+01 Constr. rmsd 2.90006e-06 DD step 45018999 vol min/aver 0.314 load imb.: force 16.1% pme mesh/force 1.032 Step Time 45019000 90038.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52277e+03 2.47242e+04 1.79483e+04 1.99646e+02 3.31595e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62300e+04 -2.09680e+03 -2.59001e+05 6.46640e+02 -1.43510e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55751e+04 -8.79353e+04 1.62526e+06 2.97470e+02 9.20998e+01 Constr. rmsd 3.03812e-06 DD step 45019999 vol min/aver 0.326 load imb.: force 11.4% pme mesh/force 1.098 Step Time 45020000 90040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46439e+03 2.38594e+04 1.79084e+04 1.58667e+02 3.62006e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67919e+04 -2.47729e+03 -2.59260e+05 6.12771e+02 -1.44322e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54772e+04 -8.88448e+04 1.62513e+06 2.96946e+02 1.24521e+02 Constr. rmsd 2.84550e-06 DD step 45020999 vol min/aver 0.322 load imb.: force 10.6% pme mesh/force 1.098 Step Time 45021000 90042.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49225e+03 2.40579e+04 1.80747e+04 1.81800e+02 3.30413e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62999e+04 -2.02723e+03 -2.58374e+05 6.00289e+02 -1.43391e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54771e+04 -8.79137e+04 1.62518e+06 2.96945e+02 -1.67460e+02 Constr. rmsd 3.04108e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45021999 vol min/aver 0.308! load imb.: force 11.8% pme mesh/force 1.089 Step Time 45022000 90044.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55850e+03 2.44427e+04 1.80535e+04 1.90350e+02 3.53243e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63823e+04 -1.18531e+03 -2.60023e+05 6.12664e+02 -1.43436e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52429e+04 -8.81932e+04 1.62551e+06 2.95692e+02 7.87639e+02 Constr. rmsd 3.13958e-06 DD step 45022999 vol min/aver 0.296 load imb.: force 12.8% pme mesh/force 1.078 Step Time 45023000 90046.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48270e+03 2.43183e+04 1.80790e+04 1.66427e+02 3.48006e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66463e+04 -2.30800e+03 -2.59561e+05 5.79183e+02 -1.44117e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53808e+04 -8.87359e+04 1.62550e+06 2.96430e+02 -1.09140e+01 Constr. rmsd 2.92360e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45023999 vol min/aver 0.299! load imb.: force 9.5% pme mesh/force 1.116 Step Time 45024000 90048.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52445e+03 2.44433e+04 1.79679e+04 1.74790e+02 3.39005e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64706e+04 -1.54344e+03 -2.60145e+05 5.78473e+02 -1.44139e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50701e+04 -8.90686e+04 1.62548e+06 2.94767e+02 1.72944e+02 Constr. rmsd 2.91066e-06 DD step 45024999 vol min/aver 0.308 load imb.: force 11.4% pme mesh/force 1.070 Step Time 45025000 90050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51343e+03 2.41848e+04 1.77172e+04 1.56591e+02 3.49135e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65718e+04 -2.33234e+03 -2.59218e+05 6.06305e+02 -1.44309e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58056e+04 -8.85034e+04 1.62541e+06 2.98704e+02 1.50558e+02 Constr. rmsd 2.94758e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45025999 vol min/aver 0.318! load imb.: force 8.4% pme mesh/force 1.105 Step Time 45026000 90052.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66254e+03 2.42688e+04 1.79306e+04 1.84881e+02 3.38714e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65194e+04 -1.59158e+03 -2.59879e+05 6.51485e+02 -1.43866e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52866e+04 -8.85791e+04 1.62545e+06 2.95926e+02 -2.34498e+02 Constr. rmsd 2.92120e-06 DD step 45026999 vol min/aver 0.303 load imb.: force 11.4% pme mesh/force 1.063 Step Time 45027000 90054.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42466e+03 2.45247e+04 1.80166e+04 2.06861e+02 3.50410e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64418e+04 -2.56970e+03 -2.59064e+05 6.52589e+02 -1.43862e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53825e+04 -8.84795e+04 1.62549e+06 2.96439e+02 7.50406e+01 Constr. rmsd 2.94152e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45027999 vol min/aver 0.291! load imb.: force 9.9% pme mesh/force 1.086 Step Time 45028000 90056.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45450e+03 2.43040e+04 1.79437e+04 1.46559e+02 3.47956e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64650e+04 -2.56633e+03 -2.59212e+05 6.15568e+02 -1.44370e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55488e+04 -8.88211e+04 1.62556e+06 2.97329e+02 -9.65523e+01 Constr. rmsd 3.06175e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45028999 vol min/aver 0.301! load imb.: force 10.8% pme mesh/force 1.088 Step Time 45029000 90058.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42876e+03 2.41083e+04 1.77980e+04 1.74417e+02 3.38586e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65367e+04 -1.41812e+03 -2.60513e+05 6.02142e+02 -1.44897e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54932e+04 -8.94038e+04 1.62556e+06 2.97031e+02 -9.58229e+01 Constr. rmsd 3.02052e-06 DD step 45029999 vol min/aver 0.316 load imb.: force 10.7% pme mesh/force 1.049 Step Time 45030000 90060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39309e+03 2.44047e+04 1.80759e+04 1.82115e+02 3.46919e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63824e+04 -2.34608e+03 -2.59378e+05 6.06741e+02 -1.44210e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58062e+04 -8.84034e+04 1.62556e+06 2.98707e+02 8.42316e+01 Constr. rmsd 3.03449e-06 DD step 45030999 vol min/aver 0.340 load imb.: force 10.5% pme mesh/force 1.102 Step Time 45031000 90062.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39075e+03 2.44448e+04 1.77834e+04 1.96983e+02 3.46244e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64765e+04 -1.50277e+03 -2.60208e+05 6.14135e+02 -1.44342e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53908e+04 -8.89512e+04 1.62553e+06 2.96484e+02 4.04013e+02 Constr. rmsd 2.89572e-06 DD step 45031999 vol min/aver 0.343 load imb.: force 8.7% pme mesh/force 1.063 Step Time 45032000 90064.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46623e+03 2.42923e+04 1.78453e+04 1.92129e+02 3.35406e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62580e+04 -1.94598e+03 -2.59396e+05 6.60200e+02 -1.44274e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52222e+04 -8.90514e+04 1.62561e+06 2.95581e+02 2.54414e+02 Constr. rmsd 3.09330e-06 DD step 45032999 vol min/aver 0.326 load imb.: force 11.0% pme mesh/force 1.112 Step Time 45033000 90066.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46628e+03 2.44127e+04 1.80433e+04 1.85161e+02 3.33224e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61879e+04 -1.83848e+03 -2.60224e+05 6.30674e+02 -1.44805e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56243e+04 -8.91803e+04 1.62566e+06 2.97733e+02 -5.04502e+02 Constr. rmsd 3.05104e-06 DD step 45033999 vol min/aver 0.316 load imb.: force 11.9% pme mesh/force 1.111 Step Time 45034000 90068.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47264e+03 2.42230e+04 1.77637e+04 1.84473e+02 3.40633e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63763e+04 -2.41311e+03 -2.58957e+05 6.31125e+02 -1.44313e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56814e+04 -8.86314e+04 1.62576e+06 2.98039e+02 -1.38985e+02 Constr. rmsd 3.08964e-06 DD step 45034999 vol min/aver 0.318 load imb.: force 9.0% pme mesh/force 1.069 Step Time 45035000 90070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45370e+03 2.41483e+04 1.78652e+04 1.78646e+02 3.27749e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63701e+04 -2.00391e+03 -2.59753e+05 6.37318e+02 -1.44827e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45898e+04 -9.02368e+04 1.62586e+06 2.92196e+02 -9.21692e+01 Constr. rmsd 2.91598e-06 DD step 45035999 vol min/aver 0.328 load imb.: force 11.6% pme mesh/force 1.053 Step Time 45036000 90072.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50392e+03 2.43546e+04 1.79134e+04 1.57702e+02 3.49199e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65255e+04 -2.23262e+03 -2.59493e+05 6.22797e+02 -1.44156e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50989e+04 -8.90571e+04 1.62590e+06 2.94921e+02 -1.00007e+02 Constr. rmsd 3.00567e-06 DD step 45036999 vol min/aver 0.326 load imb.: force 10.5% pme mesh/force 1.104 Step Time 45037000 90074.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53205e+03 2.36904e+04 1.78775e+04 1.77618e+02 3.34837e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62804e+04 -2.38133e+03 -2.59010e+05 6.41760e+02 -1.44843e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56739e+04 -8.91691e+04 1.62580e+06 2.97999e+02 -1.82151e+02 Constr. rmsd 3.08202e-06 DD step 45037999 vol min/aver 0.327 load imb.: force 11.2% pme mesh/force 1.075 Step Time 45038000 90076.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65297e+03 2.45165e+04 1.77847e+04 2.14510e+02 3.38134e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63003e+04 -2.38228e+03 -2.58971e+05 6.42206e+02 -1.43861e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60908e+04 -8.77704e+04 1.62582e+06 3.00230e+02 -4.77108e+01 Constr. rmsd 3.12644e-06 DD step 45038999 vol min/aver 0.312 load imb.: force 8.9% pme mesh/force 1.079 Step Time 45039000 90078.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35785e+03 2.44189e+04 1.80111e+04 1.81261e+02 3.44807e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59194e+04 -2.15376e+03 -2.59239e+05 6.33770e+02 -1.44423e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55485e+04 -8.88741e+04 1.62587e+06 2.97328e+02 2.14248e+02 Constr. rmsd 3.16857e-06 DD step 45039999 vol min/aver 0.308 load imb.: force 10.8% pme mesh/force 1.086 Step Time 45040000 90080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49297e+03 2.40255e+04 1.82134e+04 1.87095e+02 3.46816e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62487e+04 -1.18673e+03 -2.60779e+05 6.26977e+02 -1.44703e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50084e+04 -8.96946e+04 1.62594e+06 2.94436e+02 4.60404e+02 Constr. rmsd 2.92999e-06 DD step 45040999 vol min/aver 0.319 load imb.: force 10.5% pme mesh/force 1.104 Step Time 45041000 90082.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54098e+03 2.44887e+04 1.78707e+04 1.77228e+02 3.33924e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60804e+04 -1.89183e+03 -2.59269e+05 6.68178e+02 -1.43996e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57706e+04 -8.82252e+04 1.62591e+06 2.98516e+02 -3.55611e+02 Constr. rmsd 2.99940e-06 DD step 45041999 vol min/aver 0.305 load imb.: force 9.8% pme mesh/force 1.094 Step Time 45042000 90084.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61937e+03 2.46911e+04 1.80407e+04 1.94705e+02 3.36716e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60043e+04 -2.91717e+03 -2.57917e+05 6.23431e+02 -1.43293e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53767e+04 -8.79164e+04 1.62597e+06 2.96408e+02 -5.95246e+02 Constr. rmsd 2.90712e-06 DD step 45042999 vol min/aver 0.297 load imb.: force 11.2% pme mesh/force 1.103 Step Time 45043000 90086.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49488e+03 2.43699e+04 1.78933e+04 1.68164e+02 3.38972e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60444e+04 -1.61756e+03 -2.59750e+05 6.24069e+02 -1.44383e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62613e+04 -8.81215e+04 1.62590e+06 3.01143e+02 -5.09348e+02 Constr. rmsd 3.05365e-06 DD step 45043999 vol min/aver 0.325 load imb.: force 10.9% pme mesh/force 1.071 Step Time 45044000 90088.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58832e+03 2.45998e+04 1.79909e+04 1.87464e+02 3.40731e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60918e+04 -2.16346e+03 -2.58522e+05 6.57040e+02 -1.43163e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59210e+04 -8.72420e+04 1.62607e+06 2.99321e+02 -9.92360e+01 Constr. rmsd 3.10522e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 45044999 vol min/aver 0.321! load imb.: force 9.6% pme mesh/force 1.106 Step Time 45045000 90090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47366e+03 2.44332e+04 1.80064e+04 1.85524e+02 3.36591e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60205e+04 -1.86846e+03 -2.59212e+05 6.70866e+02 -1.43924e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53387e+04 -8.85854e+04 1.62605e+06 2.96205e+02 5.30117e+01 Constr. rmsd 3.11201e-06 DD step 45045999 vol min/aver 0.318 load imb.: force 10.6% pme mesh/force 1.072 Step Time 45046000 90092.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50577e+03 2.44108e+04 1.79231e+04 1.99991e+02 3.48864e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62791e+04 -2.16480e+03 -2.59476e+05 6.04020e+02 -1.44229e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51671e+04 -8.90622e+04 1.62613e+06 2.95286e+02 2.02764e+01 Constr. rmsd 2.94999e-06 DD step 45046999 vol min/aver 0.336 load imb.: force 10.5% pme mesh/force 1.094 Step Time 45047000 90094.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47856e+03 2.40155e+04 1.78510e+04 1.96278e+02 3.47748e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61756e+04 -2.46038e+03 -2.58768e+05 5.71481e+02 -1.44463e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53206e+04 -8.91422e+04 1.62608e+06 2.96107e+02 -2.67475e+02 Constr. rmsd 3.14124e-06 DD step 45047999 vol min/aver 0.321 load imb.: force 9.9% pme mesh/force 1.089 Step Time 45048000 90096.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66795e+03 2.39576e+04 1.80649e+04 1.75406e+02 3.36711e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58973e+04 -2.43491e+03 -2.58522e+05 6.36323e+02 -1.44190e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45569e+04 -8.96332e+04 1.62608e+06 2.92020e+02 -3.97607e+02 Constr. rmsd 2.94640e-06 DD step 45048999 vol min/aver 0.356 load imb.: force 10.1% pme mesh/force 1.095 Step Time 45049000 90098.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57506e+03 2.43128e+04 1.82640e+04 2.06640e+02 3.57089e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59910e+04 -1.89720e+03 -2.58647e+05 6.48812e+02 -1.42975e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52274e+04 -8.77477e+04 1.62604e+06 2.95609e+02 3.66887e+02 Constr. rmsd 3.01970e-06 DD step 45049999 vol min/aver 0.353 load imb.: force 13.6% pme mesh/force 1.060 Step Time 45050000 90100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47999e+03 2.42384e+04 1.80677e+04 2.04795e+02 3.46517e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59869e+04 -2.28497e+03 -2.58499e+05 6.55609e+02 -1.43686e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52918e+04 -8.83941e+04 1.62620e+06 2.95954e+02 -9.11842e+01 Constr. rmsd 2.94199e-06 DD step 45050999 vol min/aver 0.345 load imb.: force 9.8% pme mesh/force 1.088 Step Time 45051000 90102.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40057e+03 2.42024e+04 1.81882e+04 1.64930e+02 3.43868e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58209e+04 -2.11382e+03 -2.58045e+05 5.89268e+02 -1.43354e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55306e+04 -8.78235e+04 1.62614e+06 2.97232e+02 2.92441e+02 Constr. rmsd 3.02478e-06 DD step 45051999 vol min/aver 0.337 load imb.: force 9.4% pme mesh/force 1.113 Step Time 45052000 90104.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43054e+03 2.44040e+04 1.81161e+04 1.46387e+02 3.37677e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55175e+04 -2.38867e+03 -2.58040e+05 6.35029e+02 -1.43802e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60140e+04 -8.77882e+04 1.62640e+06 2.99819e+02 1.92894e+02 Constr. rmsd 3.07174e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45052999 vol min/aver 0.347! load imb.: force 9.3% pme mesh/force 1.095 Step Time 45053000 90106.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37369e+03 2.46094e+04 1.81196e+04 2.03278e+02 3.48532e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57378e+04 -1.41155e+03 -2.59239e+05 6.43339e+02 -1.43479e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61381e+04 -8.73404e+04 1.62648e+06 3.00484e+02 -5.31800e+00 Constr. rmsd 3.05166e-06 DD step 45053999 vol min/aver 0.322 load imb.: force 10.0% pme mesh/force 1.049 Step Time 45054000 90108.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53308e+03 2.45913e+04 1.81388e+04 1.80696e+02 3.46456e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56559e+04 -2.14812e+03 -2.58768e+05 6.60583e+02 -1.43691e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58404e+04 -8.78508e+04 1.62657e+06 2.98890e+02 4.15885e+02 Constr. rmsd 3.06508e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45054999 vol min/aver 0.330! load imb.: force 11.1% pme mesh/force 1.052 Step Time 45055000 90110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44085e+03 2.46830e+04 1.80853e+04 1.68210e+02 3.35823e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56249e+04 -1.83812e+03 -2.58412e+05 6.12772e+02 -1.43277e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55793e+04 -8.76977e+04 1.62657e+06 2.97492e+02 -1.82158e+02 Constr. rmsd 3.11615e-06 DD step 45055999 vol min/aver 0.320 load imb.: force 11.3% pme mesh/force 1.072 Step Time 45056000 90112.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66700e+03 2.42651e+04 1.80536e+04 1.87592e+02 3.46147e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56688e+04 -2.41852e+03 -2.58066e+05 6.14528e+02 -1.43567e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48541e+04 -8.87125e+04 1.62646e+06 2.93611e+02 -3.28422e+02 Constr. rmsd 3.10053e-06 DD step 45056999 vol min/aver 0.297 load imb.: force 11.4% pme mesh/force 1.056 Step Time 45057000 90114.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49133e+03 2.44809e+04 1.82578e+04 2.15575e+02 3.45631e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58250e+04 -1.28437e+03 -2.60048e+05 6.34475e+02 -1.43971e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57860e+04 -8.81846e+04 1.62661e+06 2.98599e+02 6.26855e+02 Constr. rmsd 2.98804e-06 DD step 45057999 vol min/aver 0.304 load imb.: force 11.6% pme mesh/force 1.080 Step Time 45058000 90116.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50440e+03 2.43761e+04 1.81731e+04 1.83230e+02 3.43748e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56564e+04 -2.56466e+03 -2.58675e+05 6.75363e+02 -1.44234e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51504e+04 -8.90831e+04 1.62668e+06 2.95197e+02 1.97850e+02 Constr. rmsd 3.00545e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 45058999 vol min/aver 0.328! load imb.: force 9.4% pme mesh/force 1.086 Step Time 45059000 90118.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50313e+03 2.44508e+04 1.79627e+04 1.95983e+02 3.36575e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58059e+04 -2.35509e+03 -2.58954e+05 6.04874e+02 -1.44420e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48449e+04 -8.95749e+04 1.62669e+06 2.93562e+02 -6.91007e+02 Constr. rmsd 3.00595e-06 DD step 45059999 vol min/aver 0.315 load imb.: force 12.5% pme mesh/force 1.051 Step Time 45060000 90120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53130e+03 2.39191e+04 1.79623e+04 1.95944e+02 3.44023e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59485e+04 -1.55232e+03 -2.60057e+05 6.17786e+02 -1.44994e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55397e+04 -8.94539e+04 1.62677e+06 2.97281e+02 5.96051e+02 Constr. rmsd 3.05426e-06 DD step 45060999 vol min/aver 0.308 load imb.: force 9.9% pme mesh/force 1.064 Step Time 45061000 90122.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65536e+03 2.39621e+04 1.81038e+04 1.57401e+02 3.40961e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55474e+04 -2.47820e+03 -2.58483e+05 6.40897e+02 -1.44485e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48692e+04 -8.96158e+04 1.62694e+06 2.93692e+02 -1.14056e+02 Constr. rmsd 2.91353e-06 DD step 45061999 vol min/aver 0.311 load imb.: force 13.6% pme mesh/force 1.102 Step Time 45062000 90124.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40961e+03 2.44896e+04 1.82255e+04 2.20572e+02 3.54031e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59411e+04 -2.28327e+03 -2.58706e+05 6.39833e+02 -1.43523e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56763e+04 -8.78467e+04 1.62690e+06 2.98012e+02 3.17901e+02 Constr. rmsd 3.08999e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45062999 vol min/aver 0.319! load imb.: force 9.8% pme mesh/force 1.105 Step Time 45063000 90126.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.16405e+03 2.46038e+04 1.80739e+04 1.73817e+02 3.57303e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57055e+04 -1.47844e+03 -2.59702e+05 6.39043e+02 -1.44247e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49189e+04 -8.93284e+04 1.62692e+06 2.93958e+02 3.29958e+02 Constr. rmsd 2.99791e-06 DD step 45063999 vol min/aver 0.287 load imb.: force 11.3% pme mesh/force 1.080 Step Time 45064000 90128.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41971e+03 2.41578e+04 1.80751e+04 1.71026e+02 3.44944e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59356e+04 -2.10149e+03 -2.59241e+05 6.27847e+02 -1.44506e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57869e+04 -8.87191e+04 1.62704e+06 2.98603e+02 2.46451e+02 Constr. rmsd 3.00938e-06 DD step 45064999 vol min/aver 0.280 load imb.: force 13.5% pme mesh/force 1.038 Step Time 45065000 90130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38720e+03 2.42014e+04 1.78318e+04 1.53090e+02 3.51942e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59490e+04 -2.03432e+03 -2.59574e+05 6.26355e+02 -1.44941e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57485e+04 -8.91920e+04 1.62710e+06 2.98398e+02 5.91610e+02 Constr. rmsd 3.01973e-06 DD step 45065999 vol min/aver 0.288 load imb.: force 23.3% pme mesh/force 0.977 Step Time 45066000 90132.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66075e+03 2.42944e+04 1.81412e+04 1.80832e+02 3.51792e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58271e+04 -1.73982e+03 -2.59885e+05 6.49466e+02 -1.44353e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60763e+04 -8.82766e+04 1.62725e+06 3.00153e+02 2.02713e+02 Constr. rmsd 2.92704e-06 DD step 45066999 vol min/aver 0.309 load imb.: force 9.7% pme mesh/force 1.050 Step Time 45067000 90134.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46609e+03 2.48146e+04 1.80873e+04 2.19575e+02 3.43559e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57441e+04 -2.12822e+03 -2.59067e+05 6.17007e+02 -1.43811e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52047e+04 -8.86063e+04 1.62731e+06 2.95487e+02 3.50739e+02 Constr. rmsd 3.03698e-06 DD step 45067999 vol min/aver 0.338 load imb.: force 10.0% pme mesh/force 1.055 Step Time 45068000 90136.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52171e+03 2.44596e+04 1.80931e+04 1.83959e+02 3.50708e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59288e+04 -2.27441e+03 -2.59122e+05 6.07909e+02 -1.44094e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53509e+04 -8.87431e+04 1.62733e+06 2.96270e+02 5.68325e+02 Constr. rmsd 2.96184e-06 DD step 45068999 vol min/aver 0.344 load imb.: force 9.8% pme mesh/force 1.090 Step Time 45069000 90138.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59722e+03 2.43539e+04 1.79928e+04 1.85968e+02 3.47292e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60292e+04 -2.81030e+03 -2.58790e+05 6.32518e+02 -1.44336e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50368e+04 -8.92992e+04 1.62729e+06 2.94589e+02 -1.87713e+02 Constr. rmsd 3.07816e-06 DD step 45069999 vol min/aver 0.336 load imb.: force 10.6% pme mesh/force 1.097 Step Time 45070000 90140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49074e+03 2.45473e+04 1.80636e+04 1.92961e+02 3.41452e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58784e+04 -2.17905e+03 -2.58771e+05 6.29211e+02 -1.43734e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61644e+04 -8.75692e+04 1.62714e+06 3.00624e+02 -4.11511e+01 Constr. rmsd 3.10025e-06 DD step 45070999 vol min/aver 0.326 load imb.: force 9.1% pme mesh/force 1.080 Step Time 45071000 90142.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46037e+03 2.44354e+04 1.80411e+04 1.88139e+02 3.40049e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59097e+04 -2.24556e+03 -2.57978e+05 6.65546e+02 -1.43123e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56441e+04 -8.74785e+04 1.62714e+06 2.97839e+02 2.81997e+02 Constr. rmsd 3.13636e-06 DD step 45071999 vol min/aver 0.311 load imb.: force 9.3% pme mesh/force 1.055 Step Time 45072000 90144.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50695e+03 2.45186e+04 1.81528e+04 1.59566e+02 3.40081e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57832e+04 -1.80938e+03 -2.59015e+05 6.46846e+02 -1.43655e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53870e+04 -8.82684e+04 1.62729e+06 2.96463e+02 -4.01710e+01 Constr. rmsd 3.06442e-06 DD step 45072999 vol min/aver 0.346 load imb.: force 13.7% pme mesh/force 1.113 Step Time 45073000 90146.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52202e+03 2.45289e+04 1.79736e+04 1.86623e+02 3.42022e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58867e+04 -2.19955e+03 -2.58939e+05 6.44952e+02 -1.43975e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51484e+04 -8.88270e+04 1.62748e+06 2.95186e+02 -2.47197e+02 Constr. rmsd 3.00666e-06 DD step 45073999 vol min/aver 0.347 load imb.: force 10.8% pme mesh/force 1.088 Step Time 45074000 90148.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30533e+03 2.47418e+04 1.79738e+04 1.71101e+02 3.39479e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56077e+04 -2.83642e+03 -2.57830e+05 6.55575e+02 -1.43816e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59925e+04 -8.78234e+04 1.62753e+06 2.99704e+02 1.38546e+02 Constr. rmsd 2.90165e-06 DD step 45074999 vol min/aver 0.299 load imb.: force 10.9% pme mesh/force 1.094 Step Time 45075000 90150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59586e+03 2.44310e+04 1.79427e+04 1.84528e+02 3.41779e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57215e+04 -2.46659e+03 -2.58517e+05 6.05769e+02 -1.44084e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54452e+04 -8.86388e+04 1.62753e+06 2.96775e+02 2.88702e+02 Constr. rmsd 2.95959e-06 DD step 45075999 vol min/aver 0.313 load imb.: force 11.7% pme mesh/force 1.064 Step Time 45076000 90152.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46964e+03 2.42986e+04 1.80752e+04 1.98445e+02 3.51376e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60036e+04 -1.85529e+03 -2.60162e+05 6.26525e+02 -1.44831e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49561e+04 -8.98753e+04 1.62770e+06 2.94157e+02 3.95009e+02 Constr. rmsd 2.92910e-06 DD step 45076999 vol min/aver 0.314 load imb.: force 11.4% pme mesh/force 1.080 Step Time 45077000 90154.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71159e+03 2.42514e+04 1.82031e+04 2.11798e+02 3.42986e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60086e+04 -2.43965e+03 -2.58820e+05 6.79402e+02 -1.43764e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52805e+04 -8.84832e+04 1.62772e+06 2.95893e+02 8.89567e+01 Constr. rmsd 3.00401e-06 DD step 45077999 vol min/aver 0.319 load imb.: force 11.5% pme mesh/force 1.058 Step Time 45078000 90156.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52575e+03 2.42511e+04 1.80097e+04 1.79332e+02 3.40350e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58214e+04 -1.88110e+03 -2.60004e+05 6.20479e+02 -1.45074e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50630e+04 -9.00111e+04 1.62762e+06 2.94729e+02 -4.37632e+02 Constr. rmsd 3.12517e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45078999 vol min/aver 0.338! load imb.: force 11.7% pme mesh/force 1.083 Step Time 45079000 90158.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39486e+03 2.41369e+04 1.80744e+04 1.72379e+02 3.45937e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59211e+04 -2.39844e+03 -2.59327e+05 6.75176e+02 -1.44891e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52562e+04 -8.96352e+04 1.62750e+06 2.95763e+02 -1.47256e+02 Constr. rmsd 2.95088e-06 DD step 45079999 vol min/aver 0.341 load imb.: force 9.1% pme mesh/force 1.079 Step Time 45080000 90160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34002e+03 2.40964e+04 1.79504e+04 1.85495e+02 3.43367e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59095e+04 -2.03329e+03 -2.59885e+05 6.29788e+02 -1.45373e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51856e+04 -9.01872e+04 1.62766e+06 2.95385e+02 -3.51947e+01 Constr. rmsd 3.04323e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45080999 vol min/aver 0.331! load imb.: force 10.6% pme mesh/force 1.074 Step Time 45081000 90162.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34193e+03 2.45831e+04 1.80929e+04 1.75527e+02 3.38296e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59982e+04 -2.40813e+03 -2.59088e+05 6.43273e+02 -1.44278e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53978e+04 -8.88801e+04 1.62780e+06 2.96521e+02 1.01087e+02 Constr. rmsd 2.93976e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45081999 vol min/aver 0.312! load imb.: force 11.1% pme mesh/force 1.087 Step Time 45082000 90164.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.73670e+03 2.43150e+04 1.80556e+04 1.70543e+02 3.37260e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59010e+04 -2.30961e+03 -2.58933e+05 6.79624e+02 -1.44012e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56427e+04 -8.83691e+04 1.62797e+06 2.97832e+02 -2.97447e+00 Constr. rmsd 3.00433e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45082999 vol min/aver 0.328! load imb.: force 9.0% pme mesh/force 1.059 Step Time 45083000 90166.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59586e+03 2.45021e+04 1.78677e+04 1.67580e+02 3.42751e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59790e+04 -2.74983e+03 -2.58861e+05 6.16803e+02 -1.44455e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52098e+04 -8.92447e+04 1.62789e+06 2.95515e+02 -2.34827e+02 Constr. rmsd 2.93523e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45083999 vol min/aver 0.331! load imb.: force 9.5% pme mesh/force 1.122 Step Time 45084000 90168.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43477e+03 2.40153e+04 1.78898e+04 1.72112e+02 3.53968e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61657e+04 -1.95554e+03 -2.59354e+05 6.54014e+02 -1.44438e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54723e+04 -8.89658e+04 1.62786e+06 2.96919e+02 -3.14378e+01 Constr. rmsd 3.08048e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45084999 vol min/aver 0.316! load imb.: force 11.5% pme mesh/force 1.041 Step Time 45085000 90170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50533e+03 2.38353e+04 1.79287e+04 1.71358e+02 3.47883e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61520e+04 -2.58130e+03 -2.59984e+05 5.80563e+02 -1.45913e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56552e+04 -9.02579e+04 1.62799e+06 2.97899e+02 -1.95118e+02 Constr. rmsd 2.99934e-06 DD step 45085999 vol min/aver 0.323 load imb.: force 10.8% pme mesh/force 1.042 Step Time 45086000 90172.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23012e+03 2.39635e+04 1.79117e+04 1.87051e+02 3.42829e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61636e+04 -1.69631e+03 -2.60883e+05 6.20199e+02 -1.46075e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47281e+04 -9.13466e+04 1.62792e+06 2.92936e+02 5.04912e+02 Constr. rmsd 3.02714e-06 DD step 45086999 vol min/aver 0.339 load imb.: force 9.9% pme mesh/force 1.058 Step Time 45087000 90174.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37019e+03 2.40001e+04 1.79323e+04 2.00824e+02 3.52049e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60228e+04 -1.31613e+03 -2.61001e+05 6.16980e+02 -1.45654e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.40152e+04 -9.16384e+04 1.62804e+06 2.89120e+02 -1.63233e+02 Constr. rmsd 2.91153e-06 DD step 45087999 vol min/aver 0.327 load imb.: force 10.9% pme mesh/force 1.059 Step Time 45088000 90176.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42439e+03 2.42864e+04 1.78818e+04 2.36260e+02 3.35938e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58769e+04 -1.46523e+03 -2.60552e+05 6.30327e+02 -1.45322e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48374e+04 -9.04845e+04 1.62816e+06 2.93521e+02 1.20985e+02 Constr. rmsd 3.02786e-06 DD step 45088999 vol min/aver 0.308 load imb.: force 9.4% pme mesh/force 1.045 Step Time 45089000 90178.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44126e+03 2.43711e+04 1.79704e+04 2.00097e+02 3.33145e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59747e+04 -2.41947e+03 -2.59168e+05 5.86811e+02 -1.44711e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54235e+04 -8.92878e+04 1.62810e+06 2.96658e+02 2.42772e+02 Constr. rmsd 3.11697e-06 DD step 45089999 vol min/aver 0.309 load imb.: force 10.8% pme mesh/force 1.068 Step Time 45090000 90180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44287e+03 2.42479e+04 1.79104e+04 1.67246e+02 3.42687e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60980e+04 -2.09151e+03 -2.59115e+05 6.20304e+02 -1.44293e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59025e+04 -8.83906e+04 1.62810e+06 2.99222e+02 2.29172e+02 Constr. rmsd 3.03296e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 45090999 vol min/aver 0.339! load imb.: force 9.1% pme mesh/force 1.070 Step Time 45091000 90182.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55047e+03 2.49063e+04 1.79140e+04 1.83152e+02 3.34429e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58708e+04 -2.30453e+03 -2.58623e+05 5.97482e+02 -1.43561e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54311e+04 -8.81296e+04 1.62802e+06 2.96699e+02 6.88491e+00 Constr. rmsd 2.79236e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45091999 vol min/aver 0.302! load imb.: force 10.0% pme mesh/force 1.055 Step Time 45092000 90184.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47390e+03 2.44733e+04 1.78404e+04 2.26297e+02 3.42439e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58862e+04 -1.53257e+03 -2.59833e+05 6.14002e+02 -1.44427e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61073e+04 -8.83197e+04 1.62787e+06 3.00319e+02 8.88035e+01 Constr. rmsd 3.10344e-06 DD step 45092999 vol min/aver 0.297 load imb.: force 14.9% pme mesh/force 1.040 Step Time 45093000 90186.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32555e+03 2.42887e+04 1.78694e+04 1.81292e+02 3.38261e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57412e+04 -2.65011e+03 -2.58023e+05 5.83271e+02 -1.44301e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53429e+04 -8.89580e+04 1.62802e+06 2.96227e+02 -4.42593e+02 Constr. rmsd 3.05219e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45093999 vol min/aver 0.318! load imb.: force 13.1% pme mesh/force 1.034 Step Time 45094000 90188.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48934e+03 2.44527e+04 1.81426e+04 1.67820e+02 3.49915e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56448e+04 -1.86738e+03 -2.59313e+05 6.35497e+02 -1.44148e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46478e+04 -8.95005e+04 1.62804e+06 2.92507e+02 2.04460e+02 Constr. rmsd 2.89134e-06 DD step 45094999 vol min/aver 0.307 load imb.: force 10.3% pme mesh/force 1.071 Step Time 45095000 90190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23978e+03 2.41974e+04 1.79335e+04 2.18783e+02 3.48516e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59070e+04 -1.93140e+03 -2.59680e+05 6.42500e+02 -1.44987e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46661e+04 -9.03210e+04 1.62805e+06 2.92604e+02 4.63903e+02 Constr. rmsd 3.04727e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45095999 vol min/aver 0.308! load imb.: force 8.8% pme mesh/force 1.091 Step Time 45096000 90192.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44650e+03 2.40938e+04 1.78592e+04 1.93266e+02 3.39105e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59545e+04 -2.34916e+03 -2.59571e+05 6.64971e+02 -1.45317e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55212e+04 -8.97959e+04 1.62821e+06 2.97181e+02 -1.40401e+02 Constr. rmsd 2.99504e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 45096999 vol min/aver 0.318! load imb.: force 10.1% pme mesh/force 1.089 Step Time 45097000 90194.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45809e+03 2.39509e+04 1.79848e+04 1.73445e+02 3.37380e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58716e+04 -1.17991e+03 -2.60421e+05 6.17037e+02 -1.45171e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46297e+04 -9.05417e+04 1.62817e+06 2.92409e+02 1.81872e+02 Constr. rmsd 3.02625e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45097999 vol min/aver 0.332! load imb.: force 10.9% pme mesh/force 1.132 Step Time 45098000 90196.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45847e+03 2.44095e+04 1.78346e+04 1.68115e+02 3.54097e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61249e+04 -2.02904e+03 -2.60149e+05 6.43814e+02 -1.44998e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48911e+04 -9.01066e+04 1.62821e+06 2.93809e+02 4.93119e+02 Constr. rmsd 2.89542e-06 DD step 45098999 vol min/aver 0.343 load imb.: force 14.2% pme mesh/force 1.108 Step Time 45099000 90198.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48952e+03 2.41092e+04 1.80890e+04 1.94093e+02 3.44866e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57671e+04 -1.92859e+03 -2.59409e+05 6.63102e+02 -1.44577e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51834e+04 -8.93936e+04 1.62831e+06 2.95373e+02 1.31014e+02 Constr. rmsd 3.12794e-06 DD step 45099999 vol min/aver 0.348 load imb.: force 8.8% pme mesh/force 1.122 Step Time 45100000 90200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36344e+03 2.44204e+04 1.78035e+04 2.09281e+02 3.37145e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58761e+04 -2.28199e+03 -2.59165e+05 6.36949e+02 -1.44766e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49793e+04 -8.97870e+04 1.62821e+06 2.94281e+02 -4.58121e+02 Constr. rmsd 2.95818e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 45100999 vol min/aver 0.322! load imb.: force 10.5% pme mesh/force 1.115 Step Time 45101000 90202.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47796e+03 2.41301e+04 1.78309e+04 1.53096e+02 3.39710e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60454e+04 -2.02404e+03 -2.59448e+05 6.02005e+02 -1.44836e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49497e+04 -8.98859e+04 1.62821e+06 2.94122e+02 -2.66882e+02 Constr. rmsd 3.02079e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45101999 vol min/aver 0.328! load imb.: force 10.9% pme mesh/force 1.103 Step Time 45102000 90204.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52719e+03 2.45790e+04 1.78428e+04 1.62806e+02 3.39721e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59243e+04 -2.12629e+03 -2.58396e+05 6.03644e+02 -1.43486e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47675e+04 -8.87181e+04 1.62841e+06 2.93147e+02 -3.10927e+02 Constr. rmsd 2.91539e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45102999 vol min/aver 0.331! load imb.: force 12.0% pme mesh/force 1.069 Step Time 45103000 90206.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49160e+03 2.42863e+04 1.80688e+04 1.65224e+02 3.53809e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60459e+04 -2.10702e+03 -2.59183e+05 5.87760e+02 -1.44106e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52367e+04 -8.88696e+04 1.62838e+06 2.95659e+02 -2.28000e+02 Constr. rmsd 2.97213e-06 DD step 45103999 vol min/aver 0.336 load imb.: force 11.4% pme mesh/force 1.114 Step Time 45104000 90208.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43934e+03 2.46287e+04 1.79605e+04 2.08938e+02 3.40033e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59485e+04 -2.07322e+03 -2.58833e+05 6.54812e+02 -1.43665e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58108e+04 -8.78540e+04 1.62854e+06 2.98731e+02 -2.58385e+01 Constr. rmsd 3.13070e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45104999 vol min/aver 0.330! load imb.: force 9.3% pme mesh/force 1.086 Step Time 45105000 90210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59202e+03 2.43024e+04 1.79438e+04 2.02313e+02 3.47510e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58083e+04 -2.40201e+03 -2.59167e+05 6.46840e+02 -1.44598e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56806e+04 -8.89177e+04 1.62864e+06 2.98035e+02 1.80290e+02 Constr. rmsd 3.02018e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45105999 vol min/aver 0.327! load imb.: force 11.5% pme mesh/force 1.082 Step Time 45106000 90212.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43990e+03 2.41955e+04 1.78057e+04 1.77621e+02 3.36880e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58947e+04 -1.93333e+03 -2.59418e+05 5.96375e+02 -1.44873e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53379e+04 -8.95352e+04 1.62869e+06 2.96200e+02 4.62157e+02 Constr. rmsd 3.05099e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45106999 vol min/aver 0.348! load imb.: force 8.4% pme mesh/force 1.122 Step Time 45107000 90214.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37537e+03 2.45850e+04 1.78033e+04 1.70319e+02 3.43973e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57107e+04 -2.19951e+03 -2.59211e+05 6.04676e+02 -1.44721e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52580e+04 -8.94633e+04 1.62877e+06 2.95772e+02 5.41105e+02 Constr. rmsd 3.10954e-06 DD step 45107999 vol min/aver 0.338 load imb.: force 15.2% pme mesh/force 1.061 Step Time 45108000 90216.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43699e+03 2.44256e+04 1.77623e+04 1.93995e+02 3.37987e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57715e+04 -2.03901e+03 -2.59069e+05 6.04964e+02 -1.44533e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55328e+04 -8.90002e+04 1.62878e+06 2.97244e+02 1.74042e+02 Constr. rmsd 2.97076e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45108999 vol min/aver 0.335! load imb.: force 14.0% pme mesh/force 1.116 Step Time 45109000 90218.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38713e+03 2.38755e+04 1.79675e+04 1.98962e+02 3.48742e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60821e+04 -1.79726e+03 -2.60719e+05 6.33621e+02 -1.45884e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55329e+04 -9.03509e+04 1.62875e+06 2.97244e+02 4.73727e+02 Constr. rmsd 2.89854e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45109999 vol min/aver 0.351! load imb.: force 13.4% pme mesh/force 1.093 Step Time 45110000 90220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51126e+03 2.46554e+04 1.79762e+04 2.01824e+02 3.42826e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59584e+04 -2.15126e+03 -2.59883e+05 5.72993e+02 -1.44729e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51630e+04 -8.95664e+04 1.62879e+06 2.95264e+02 2.56264e+02 Constr. rmsd 3.05768e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45110999 vol min/aver 0.344! load imb.: force 8.1% pme mesh/force 1.117 Step Time 45111000 90222.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71400e+03 2.41618e+04 1.80744e+04 1.50159e+02 3.46709e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59967e+04 -2.48164e+03 -2.58827e+05 6.16927e+02 -1.44128e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48746e+04 -8.92530e+04 1.62890e+06 2.93720e+02 3.75100e+02 Constr. rmsd 2.97735e-06 DD step 45111999 vol min/aver 0.342 load imb.: force 11.1% pme mesh/force 1.061 Step Time 45112000 90224.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49263e+03 2.44117e+04 1.79464e+04 1.70519e+02 3.37954e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57311e+04 -1.51152e+03 -2.59725e+05 6.02641e+02 -1.44502e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56018e+04 -8.88997e+04 1.62881e+06 2.97613e+02 1.83673e+02 Constr. rmsd 2.86413e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45112999 vol min/aver 0.319! load imb.: force 9.6% pme mesh/force 1.074 Step Time 45113000 90226.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53083e+03 2.44322e+04 1.78757e+04 1.73739e+02 3.31442e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58761e+04 -1.91013e+03 -2.59286e+05 6.32123e+02 -1.44361e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53601e+04 -8.90012e+04 1.62887e+06 2.96319e+02 -2.10629e+02 Constr. rmsd 2.99873e-06 DD step 45113999 vol min/aver 0.306 load imb.: force 11.5% pme mesh/force 1.086 Step Time 45114000 90228.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54522e+03 2.45061e+04 1.78011e+04 1.65321e+02 3.35963e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60598e+04 -2.80683e+03 -2.58278e+05 6.04575e+02 -1.44043e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47998e+04 -8.92431e+04 1.62900e+06 2.93320e+02 1.56666e+02 Constr. rmsd 2.89938e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45114999 vol min/aver 0.325! load imb.: force 10.9% pme mesh/force 1.055 Step Time 45115000 90230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40611e+03 2.41272e+04 1.78060e+04 1.61342e+02 3.26740e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57401e+04 -1.92909e+03 -2.59299e+05 6.26007e+02 -1.45094e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54539e+04 -8.96402e+04 1.62891e+06 2.96821e+02 7.17331e+01 Constr. rmsd 3.06464e-06 DD step 45115999 vol min/aver 0.329 load imb.: force 8.7% pme mesh/force 1.094 Step Time 45116000 90232.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45592e+03 2.48006e+04 1.77217e+04 1.80726e+02 3.33530e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61272e+04 -2.50579e+03 -2.58483e+05 5.69842e+02 -1.43797e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49082e+04 -8.88888e+04 1.62901e+06 2.93900e+02 2.44878e+02 Constr. rmsd 3.00527e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45116999 vol min/aver 0.306! load imb.: force 11.3% pme mesh/force 1.047 Step Time 45117000 90234.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61781e+03 2.42127e+04 1.78670e+04 2.10444e+02 3.39181e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59736e+04 -2.60342e+03 -2.58051e+05 6.04132e+02 -1.43777e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56054e+04 -8.81718e+04 1.62893e+06 2.97632e+02 -2.80867e+02 Constr. rmsd 3.15332e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45117999 vol min/aver 0.307! load imb.: force 16.4% pme mesh/force 1.034 Step Time 45118000 90236.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53511e+03 2.45915e+04 1.78249e+04 1.84842e+02 3.33507e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58398e+04 -2.20010e+03 -2.59254e+05 5.87022e+02 -1.44555e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54506e+04 -8.91048e+04 1.62900e+06 2.96803e+02 7.02087e+01 Constr. rmsd 3.09880e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45118999 vol min/aver 0.303! load imb.: force 8.6% pme mesh/force 1.078 Step Time 45119000 90238.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52962e+03 2.40703e+04 1.79699e+04 1.58738e+02 3.45149e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59836e+04 -2.50922e+03 -2.58719e+05 5.83507e+02 -1.44481e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54678e+04 -8.90131e+04 1.62911e+06 2.96895e+02 -1.27836e+02 Constr. rmsd 2.97892e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45119999 vol min/aver 0.332! load imb.: force 13.5% pme mesh/force 1.018 Step Time 45120000 90240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50334e+03 2.40095e+04 1.77540e+04 2.05227e+02 3.37876e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60211e+04 -2.16929e+03 -2.59422e+05 6.05741e+02 -1.45113e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49367e+04 -9.01763e+04 1.62922e+06 2.94053e+02 2.58048e+02 Constr. rmsd 2.99672e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45120999 vol min/aver 0.309! load imb.: force 9.3% pme mesh/force 1.069 Step Time 45121000 90242.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35929e+03 2.37982e+04 1.80467e+04 1.55832e+02 3.31597e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60072e+04 -1.87071e+03 -2.60578e+05 6.25440e+02 -1.46140e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50206e+04 -9.11196e+04 1.62912e+06 2.94502e+02 -2.23634e+02 Constr. rmsd 3.02002e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45121999 vol min/aver 0.323! load imb.: force 10.1% pme mesh/force 1.079 Step Time 45122000 90244.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67009e+03 2.37159e+04 1.78147e+04 1.34368e+02 3.46349e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60104e+04 -1.85314e+03 -2.59825e+05 6.56385e+02 -1.45213e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50609e+04 -9.01517e+04 1.62910e+06 2.94718e+02 7.98646e+01 Constr. rmsd 2.96185e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45122999 vol min/aver 0.313! load imb.: force 11.0% pme mesh/force 1.059 Step Time 45123000 90246.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58503e+03 2.45294e+04 1.79123e+04 1.97258e+02 3.42736e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62897e+04 -1.94236e+03 -2.60180e+05 6.17012e+02 -1.44565e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48518e+04 -8.97127e+04 1.62927e+06 2.93598e+02 -4.60925e+01 Constr. rmsd 2.99554e-06 DD step 45123999 vol min/aver 0.322 load imb.: force 9.5% pme mesh/force 1.095 Step Time 45124000 90248.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45909e+03 2.41268e+04 1.78015e+04 1.99190e+02 3.44872e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63659e+04 -2.32633e+03 -2.59846e+05 6.44182e+02 -1.45127e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53921e+04 -8.97346e+04 1.62924e+06 2.96490e+02 -1.97625e+02 Constr. rmsd 2.97385e-06 DD step 45124999 vol min/aver 0.292 load imb.: force 13.4% pme mesh/force 1.066 Step Time 45125000 90250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31549e+03 2.45167e+04 1.77967e+04 1.87742e+02 3.41240e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63583e+04 -1.70027e+03 -2.60183e+05 5.94376e+02 -1.44701e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51088e+04 -8.95926e+04 1.62916e+06 2.94974e+02 1.17030e+02 Constr. rmsd 2.91548e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45125999 vol min/aver 0.310! load imb.: force 13.9% pme mesh/force 1.050 Step Time 45126000 90252.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72894e+03 2.44333e+04 1.79491e+04 1.42263e+02 3.52495e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63767e+04 -2.36261e+03 -2.59317e+05 6.24907e+02 -1.43900e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56362e+04 -8.82635e+04 1.62914e+06 2.97797e+02 -8.73725e+01 Constr. rmsd 3.00484e-06 DD step 45126999 vol min/aver 0.320 load imb.: force 10.3% pme mesh/force 1.114 Step Time 45127000 90254.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42905e+03 2.43698e+04 1.79297e+04 1.48674e+02 3.41515e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61951e+04 -2.43115e+03 -2.58977e+05 6.42516e+02 -1.44279e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52380e+04 -8.90407e+04 1.62919e+06 2.95666e+02 -3.17474e+02 Constr. rmsd 3.07380e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45127999 vol min/aver 0.333! load imb.: force 10.7% pme mesh/force 1.066 Step Time 45128000 90256.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45718e+03 2.45780e+04 1.78591e+04 1.87295e+02 3.45123e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61790e+04 -2.72926e+03 -2.58834e+05 6.41191e+02 -1.44210e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57563e+04 -8.84539e+04 1.62936e+06 2.98440e+02 -2.30964e+02 Constr. rmsd 2.92959e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45128999 vol min/aver 0.331! load imb.: force 10.2% pme mesh/force 1.073 Step Time 45129000 90258.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52612e+03 2.43810e+04 1.81059e+04 1.65963e+02 3.47912e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63065e+04 -3.03149e+03 -2.57846e+05 6.14394e+02 -1.43299e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60382e+04 -8.72607e+04 1.62930e+06 2.99949e+02 1.76349e+02 Constr. rmsd 2.99107e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45129999 vol min/aver 0.341! load imb.: force 12.4% pme mesh/force 1.083 Step Time 45130000 90260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30675e+03 2.41657e+04 1.80762e+04 1.75074e+02 3.45141e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62546e+04 -2.67348e+03 -2.58030e+05 6.64714e+02 -1.43609e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51366e+04 -8.84720e+04 1.62928e+06 2.95123e+02 -1.61966e+02 Constr. rmsd 3.01739e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45130999 vol min/aver 0.356! load imb.: force 10.8% pme mesh/force 1.051 Step Time 45131000 90262.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62123e+03 2.39416e+04 1.79463e+04 1.84776e+02 3.35928e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61098e+04 -2.34217e+03 -2.59684e+05 5.91796e+02 -1.45271e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55078e+04 -8.97636e+04 1.62937e+06 2.97110e+02 -2.62464e+02 Constr. rmsd 3.03929e-06 DD step 45131999 vol min/aver 0.359 load imb.: force 9.7% pme mesh/force 1.069 Step Time 45132000 90264.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30762e+03 2.48427e+04 1.80285e+04 1.92229e+02 3.48635e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61741e+04 -1.42070e+03 -2.60453e+05 6.52859e+02 -1.44189e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52776e+04 -8.89115e+04 1.62946e+06 2.95878e+02 4.92992e+02 Constr. rmsd 2.94798e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45132999 vol min/aver 0.346! load imb.: force 15.9% pme mesh/force 1.087 Step Time 45133000 90266.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57539e+03 2.40117e+04 1.80255e+04 1.74092e+02 3.43465e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61847e+04 -2.21644e+03 -2.58985e+05 6.31107e+02 -1.44164e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56331e+04 -8.85313e+04 1.62948e+06 2.97781e+02 -2.08893e+01 Constr. rmsd 2.97171e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 45133999 vol min/aver 0.358! load imb.: force 9.8% pme mesh/force 1.095 Step Time 45134000 90268.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36833e+03 2.42306e+04 1.78751e+04 1.59019e+02 3.33716e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61409e+04 -1.84585e+03 -2.59313e+05 6.08669e+02 -1.44439e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47873e+04 -8.96519e+04 1.62947e+06 2.93253e+02 -1.85225e+02 Constr. rmsd 3.01305e-06 DD step 45134999 vol min/aver 0.370 load imb.: force 13.1% pme mesh/force 1.099 Step Time 45135000 90270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39019e+03 2.44554e+04 1.78399e+04 1.73756e+02 3.29665e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62455e+04 -2.16920e+03 -2.59214e+05 6.15713e+02 -1.44366e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53983e+04 -8.89678e+04 1.62957e+06 2.96524e+02 -1.55933e+02 Constr. rmsd 2.90677e-06 DD step 45135999 vol min/aver 0.352 load imb.: force 10.6% pme mesh/force 1.093 Step Time 45136000 90272.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49105e+03 2.42184e+04 1.78697e+04 1.80815e+02 3.38753e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62200e+04 -2.25314e+03 -2.58838e+05 6.49734e+02 -1.44074e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56585e+04 -8.84155e+04 1.62948e+06 2.97916e+02 -2.16349e+02 Constr. rmsd 3.07173e-06 DD step 45136999 vol min/aver 0.328 load imb.: force 13.6% pme mesh/force 1.071 Step Time 45137000 90274.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57450e+03 2.48939e+04 1.77817e+04 2.02887e+02 3.35670e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61328e+04 -2.70161e+03 -2.58034e+05 6.35488e+02 -1.43158e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56267e+04 -8.75309e+04 1.62965e+06 2.97746e+02 -1.68952e+02 Constr. rmsd 3.00150e-06 DD step 45137999 vol min/aver 0.324 load imb.: force 7.8% pme mesh/force 1.077 Step Time 45138000 90276.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53903e+03 2.44385e+04 1.80962e+04 1.90019e+02 3.36180e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62443e+04 -2.82835e+03 -2.58124e+05 6.20158e+02 -1.43462e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57752e+04 -8.76871e+04 1.62965e+06 2.98541e+02 -7.78257e+02 Constr. rmsd 3.05959e-06 DD step 45138999 vol min/aver 0.315 load imb.: force 13.3% pme mesh/force 1.075 Step Time 45139000 90278.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52894e+03 2.39999e+04 1.79086e+04 1.68711e+02 3.51712e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63788e+04 -1.98794e+03 -2.59217e+05 5.94745e+02 -1.44108e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53981e+04 -8.87104e+04 1.62967e+06 2.96522e+02 -1.19019e+02 Constr. rmsd 2.93239e-06 DD step 45139999 vol min/aver 0.341 load imb.: force 10.2% pme mesh/force 1.083 Step Time 45140000 90280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55874e+03 2.43054e+04 1.79897e+04 1.80480e+02 3.43375e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61927e+04 -1.68998e+03 -2.60004e+05 6.35218e+02 -1.44398e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49584e+04 -8.94400e+04 1.62972e+06 2.94169e+02 3.99634e+02 Constr. rmsd 2.83953e-06 DD step 45140999 vol min/aver 0.333 load imb.: force 16.4% pme mesh/force 1.122 Step Time 45141000 90282.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49745e+03 2.41737e+04 1.77755e+04 2.23217e+02 3.31944e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62264e+04 -1.07302e+03 -2.60481e+05 6.21044e+02 -1.44718e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48945e+04 -8.98232e+04 1.62987e+06 2.93827e+02 2.24399e+01 Constr. rmsd 3.03580e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45141999 vol min/aver 0.295! load imb.: force 12.7% pme mesh/force 1.057 Step Time 45142000 90284.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57173e+03 2.39182e+04 1.77521e+04 1.86773e+02 3.31886e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62254e+04 -2.06983e+03 -2.60075e+05 6.19318e+02 -1.45553e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54068e+04 -9.01458e+04 1.63000e+06 2.96569e+02 -5.89799e+02 Constr. rmsd 3.03544e-06 DD step 45142999 vol min/aver 0.297 load imb.: force 9.1% pme mesh/force 1.097 Step Time 45143000 90286.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35064e+03 2.40916e+04 1.79406e+04 2.16041e+02 3.41793e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63057e+04 -2.25998e+03 -2.59319e+05 5.79380e+02 -1.44677e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50211e+04 -8.96562e+04 1.63005e+06 2.94505e+02 -1.22117e+02 Constr. rmsd 2.90415e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 45143999 vol min/aver 0.326! load imb.: force 11.3% pme mesh/force 1.095 Step Time 45144000 90288.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30511e+03 2.45630e+04 1.79071e+04 1.44477e+02 3.32913e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62524e+04 -2.41582e+03 -2.59000e+05 6.34498e+02 -1.44280e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47606e+04 -8.95190e+04 1.63016e+06 2.93110e+02 -5.28794e+01 Constr. rmsd 2.90400e-06 DD step 45144999 vol min/aver 0.343 load imb.: force 9.8% pme mesh/force 1.050 Step Time 45145000 90290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59196e+03 2.45727e+04 1.80337e+04 1.80328e+02 3.46449e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61443e+04 -2.20245e+03 -2.59520e+05 6.20971e+02 -1.44114e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47691e+04 -8.93452e+04 1.63018e+06 2.93156e+02 -2.97103e+02 Constr. rmsd 2.83454e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45145999 vol min/aver 0.338! load imb.: force 9.0% pme mesh/force 1.068 Step Time 45146000 90292.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51426e+03 2.45592e+04 1.78955e+04 1.86357e+02 3.44310e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64156e+04 -1.76576e+03 -2.60474e+05 6.44357e+02 -1.44582e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48786e+04 -8.97029e+04 1.63040e+06 2.93742e+02 3.90549e+02 Constr. rmsd 2.83486e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45146999 vol min/aver 0.356! load imb.: force 8.9% pme mesh/force 1.109 Step Time 45147000 90294.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47417e+03 2.43411e+04 1.80694e+04 2.12645e+02 3.47456e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62144e+04 -2.37854e+03 -2.58918e+05 6.32047e+02 -1.43878e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52070e+04 -8.86709e+04 1.63028e+06 2.95500e+02 7.47032e+01 Constr. rmsd 2.95732e-06 DD step 45147999 vol min/aver 0.336 load imb.: force 9.6% pme mesh/force 1.111 Step Time 45148000 90296.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39260e+03 2.39344e+04 1.81715e+04 2.10083e+02 3.52716e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62868e+04 -2.40536e+03 -2.59695e+05 6.10875e+02 -1.44967e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51745e+04 -8.97923e+04 1.63036e+06 2.95325e+02 -6.35826e-01 Constr. rmsd 3.13627e-06 DD step 45148999 vol min/aver 0.355 load imb.: force 10.6% pme mesh/force 1.086 Step Time 45149000 90298.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46154e+03 2.42684e+04 1.79730e+04 2.11504e+02 3.31898e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61747e+04 -2.38084e+03 -2.59008e+05 6.08607e+02 -1.44372e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61503e+04 -8.82221e+04 1.63027e+06 3.00549e+02 3.17417e+02 Constr. rmsd 3.00991e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 45149999 vol min/aver 0.338! load imb.: force 8.7% pme mesh/force 1.115 Step Time 45150000 90300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59026e+03 2.47004e+04 1.79545e+04 2.10693e+02 3.42879e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61236e+04 -2.73599e+03 -2.59147e+05 5.88913e+02 -1.44286e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43963e+04 -8.98897e+04 1.63046e+06 2.91160e+02 -1.73002e+02 Constr. rmsd 3.03932e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 45150999 vol min/aver 0.340! load imb.: force 9.3% pme mesh/force 1.084 Step Time 45151000 90302.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60708e+03 2.43268e+04 1.80222e+04 1.79975e+02 3.37108e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60645e+04 -2.56017e+03 -2.59377e+05 6.37719e+02 -1.44728e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50479e+04 -8.96798e+04 1.63053e+06 2.94648e+02 -1.97817e+02 Constr. rmsd 2.98441e-06 DD step 45151999 vol min/aver 0.358 load imb.: force 11.9% pme mesh/force 1.066 Step Time 45152000 90304.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41412e+03 2.40384e+04 1.79384e+04 1.84214e+02 3.44144e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62005e+04 -1.95228e+03 -2.59955e+05 6.26737e+02 -1.45063e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59885e+04 -8.90749e+04 1.63053e+06 2.99682e+02 2.73259e+02 Constr. rmsd 3.03100e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45152999 vol min/aver 0.343! load imb.: force 9.5% pme mesh/force 1.078 Step Time 45153000 90306.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51526e+03 2.43175e+04 1.81088e+04 1.98229e+02 3.37372e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62020e+04 -2.69553e+03 -2.59681e+05 6.21857e+02 -1.45039e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50429e+04 -8.99963e+04 1.63054e+06 2.94621e+02 -2.32781e+02 Constr. rmsd 3.02768e-06 DD step 45153999 vol min/aver 0.366 load imb.: force 9.8% pme mesh/force 1.060 Step Time 45154000 90308.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56445e+03 2.40502e+04 1.80939e+04 1.77845e+02 3.41010e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61741e+04 -2.70339e+03 -2.58727e+05 6.01939e+02 -1.44358e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44119e+04 -8.99464e+04 1.63054e+06 2.91244e+02 1.84369e+02 Constr. rmsd 2.90583e-06 DD step 45154999 vol min/aver 0.368 load imb.: force 8.9% pme mesh/force 1.128 Step Time 45155000 90310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57047e+03 2.42543e+04 1.80750e+04 1.93871e+02 3.47126e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60900e+04 -2.25333e+03 -2.59231e+05 5.94956e+02 -1.44235e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51375e+04 -8.90972e+04 1.63060e+06 2.95127e+02 -3.62274e+01 Constr. rmsd 3.03160e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 45155999 vol min/aver 0.352! load imb.: force 11.1% pme mesh/force 1.075 Step Time 45156000 90312.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44326e+03 2.43063e+04 1.78734e+04 1.52630e+02 3.41132e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63892e+04 -2.04967e+03 -2.59881e+05 5.89756e+02 -1.44765e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46962e+04 -9.00687e+04 1.63052e+06 2.92766e+02 -6.57135e+01 Constr. rmsd 2.92417e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45156999 vol min/aver 0.352! load imb.: force 11.7% pme mesh/force 1.076 Step Time 45157000 90314.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41363e+03 2.41328e+04 1.79291e+04 2.01826e+02 3.51142e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63714e+04 -1.65571e+03 -2.60137e+05 6.24162e+02 -1.44609e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45026e+04 -9.01061e+04 1.63058e+06 2.91729e+02 4.32775e+02 Constr. rmsd 2.86488e-06 DD step 45157999 vol min/aver 0.333 load imb.: force 10.2% pme mesh/force 1.066 Step Time 45158000 90316.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52868e+03 2.46541e+04 1.78766e+04 1.71059e+02 3.36639e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60421e+04 -2.50778e+03 -2.58701e+05 6.54881e+02 -1.43915e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52753e+04 -8.86394e+04 1.63062e+06 2.95865e+02 2.55096e+02 Constr. rmsd 3.10577e-06 DD step 45158999 vol min/aver 0.357 load imb.: force 12.4% pme mesh/force 1.044 Step Time 45159000 90318.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49932e+03 2.43440e+04 1.80377e+04 2.04449e+02 3.32341e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61304e+04 -2.46499e+03 -2.59228e+05 6.29887e+02 -1.44524e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63883e+04 -8.81355e+04 1.63059e+06 3.01823e+02 -3.65253e+02 Constr. rmsd 3.06398e-06 DD step 45159999 vol min/aver 0.340 load imb.: force 11.4% pme mesh/force 1.055 Step Time 45160000 90320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24251e+03 2.48237e+04 1.80405e+04 2.24330e+02 3.43589e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61318e+04 -1.40303e+03 -2.60243e+05 6.08540e+02 -1.44138e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53257e+04 -8.88128e+04 1.63067e+06 2.96135e+02 1.35657e+02 Constr. rmsd 2.83762e-06 DD step 45160999 vol min/aver 0.326 load imb.: force 12.1% pme mesh/force 1.067 Step Time 45161000 90322.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51502e+03 2.45729e+04 1.83061e+04 1.51815e+02 3.28282e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61962e+04 -2.43255e+03 -2.59165e+05 6.22066e+02 -1.43951e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61326e+04 -8.78183e+04 1.63066e+06 3.00454e+02 -6.46495e+02 Constr. rmsd 3.19219e-06 DD step 45161999 vol min/aver 0.338 load imb.: force 10.7% pme mesh/force 1.075 Step Time 45162000 90324.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46638e+03 2.40567e+04 1.80079e+04 1.71089e+02 3.43742e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65920e+04 -2.09093e+03 -2.59599e+05 6.08093e+02 -1.44350e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60888e+04 -8.82616e+04 1.63075e+06 3.00220e+02 -4.18997e+01 Constr. rmsd 2.97807e-06 DD step 45162999 vol min/aver 0.317 load imb.: force 10.4% pme mesh/force 1.044 Step Time 45163000 90326.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35851e+03 2.47065e+04 1.82609e+04 1.59337e+02 3.45856e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62436e+04 -2.33313e+03 -2.58581e+05 6.18711e+02 -1.43108e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57044e+04 -8.74036e+04 1.63073e+06 2.98162e+02 3.05540e+02 Constr. rmsd 3.00587e-06 DD step 45163999 vol min/aver 0.329 load imb.: force 13.2% pme mesh/force 1.095 Step Time 45164000 90328.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56881e+03 2.44600e+04 1.80950e+04 1.67459e+02 3.35145e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62609e+04 -1.88306e+03 -2.59491e+05 6.10346e+02 -1.43860e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60133e+04 -8.78464e+04 1.63092e+06 2.99815e+02 -2.95641e+02 Constr. rmsd 2.88145e-06 DD step 45164999 vol min/aver 0.318 load imb.: force 11.4% pme mesh/force 1.077 Step Time 45165000 90330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67672e+03 2.47342e+04 1.81835e+04 1.88811e+02 3.38640e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61604e+04 -1.93412e+03 -2.59388e+05 6.48869e+02 -1.43343e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54912e+04 -8.78518e+04 1.63086e+06 2.97021e+02 2.56396e+02 Constr. rmsd 3.03909e-06 DD step 45165999 vol min/aver 0.296 load imb.: force 12.0% pme mesh/force 1.122 Step Time 45166000 90332.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62005e+03 2.46303e+04 1.79905e+04 1.98582e+02 3.48454e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61994e+04 -2.33476e+03 -2.59182e+05 6.26769e+02 -1.43766e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56206e+04 -8.81455e+04 1.63075e+06 2.97713e+02 -1.75543e+02 Constr. rmsd 3.09072e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45166999 vol min/aver 0.301! load imb.: force 9.9% pme mesh/force 1.095 Step Time 45167000 90334.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46222e+03 2.43644e+04 1.80294e+04 1.94576e+02 3.36735e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61908e+04 -1.64018e+03 -2.59908e+05 6.20838e+02 -1.44318e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53351e+04 -8.89832e+04 1.63071e+06 2.96186e+02 -2.10164e+02 Constr. rmsd 3.05403e-06 DD step 45167999 vol min/aver 0.336 load imb.: force 8.3% pme mesh/force 1.088 Step Time 45168000 90336.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54214e+03 2.42783e+04 1.81417e+04 1.90831e+02 3.54202e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64915e+04 -2.33199e+03 -2.59161e+05 5.83365e+02 -1.43724e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53768e+04 -8.83467e+04 1.63096e+06 2.96409e+02 -6.44768e+01 Constr. rmsd 3.00631e-06 DD step 45168999 vol min/aver 0.356 load imb.: force 13.2% pme mesh/force 1.117 Step Time 45169000 90338.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55939e+03 2.39454e+04 1.81367e+04 1.93743e+02 3.43559e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62697e+04 -2.32751e+03 -2.58615e+05 6.65730e+02 -1.43736e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55741e+04 -8.81622e+04 1.63095e+06 2.97465e+02 7.69471e+00 Constr. rmsd 3.05643e-06 DD step 45169999 vol min/aver 0.330 load imb.: force 9.9% pme mesh/force 1.097 Step Time 45170000 90340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62485e+03 2.42400e+04 1.80120e+04 1.96496e+02 3.45400e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60373e+04 -1.90668e+03 -2.59344e+05 6.11674e+02 -1.44074e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56920e+04 -8.83824e+04 1.63102e+06 2.98095e+02 3.14545e+01 Constr. rmsd 3.10368e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45170999 vol min/aver 0.312! load imb.: force 9.0% pme mesh/force 1.147 Step Time 45171000 90342.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36990e+03 2.45083e+04 1.80813e+04 1.93812e+02 3.48462e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60721e+04 -2.00605e+03 -2.59007e+05 6.50430e+02 -1.43653e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56390e+04 -8.80139e+04 1.63097e+06 2.97812e+02 3.66824e+02 Constr. rmsd 3.11158e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45171999 vol min/aver 0.324! load imb.: force 9.6% pme mesh/force 1.073 Step Time 45172000 90344.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45738e+03 2.43496e+04 1.82402e+04 1.76670e+02 3.54841e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62769e+04 -2.18246e+03 -2.59458e+05 6.03161e+02 -1.43988e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60893e+04 -8.78990e+04 1.63099e+06 3.00222e+02 2.81825e+02 Constr. rmsd 3.03906e-06 DD step 45172999 vol min/aver 0.317 load imb.: force 9.7% pme mesh/force 1.105 Step Time 45173000 90346.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44921e+03 2.43422e+04 1.81069e+04 1.72735e+02 3.47462e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62926e+04 -2.53333e+03 -2.58459e+05 5.80396e+02 -1.43573e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48805e+04 -8.86928e+04 1.63108e+06 2.93752e+02 -1.56912e+02 Constr. rmsd 3.09512e-06 DD step 45173999 vol min/aver 0.309 load imb.: force 12.0% pme mesh/force 1.051 Step Time 45174000 90348.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48257e+03 2.44141e+04 1.81332e+04 1.80800e+02 3.62285e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62928e+04 -2.63261e+03 -2.58252e+05 6.65474e+02 -1.43093e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54852e+04 -8.76075e+04 1.63122e+06 2.96989e+02 2.31246e+01 Constr. rmsd 3.08365e-06 DD step 45174999 vol min/aver 0.313 load imb.: force 11.4% pme mesh/force 1.043 Step Time 45175000 90350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45340e+03 2.43613e+04 1.82556e+04 1.65453e+02 3.52399e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60300e+04 -2.43868e+03 -2.57767e+05 6.10676e+02 -1.42805e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54638e+04 -8.73410e+04 1.63132e+06 2.96874e+02 1.31370e+02 Constr. rmsd 3.06006e-06 DD step 45175999 vol min/aver 0.331 load imb.: force 10.7% pme mesh/force 1.028 Step Time 45176000 90352.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55677e+03 2.45580e+04 1.81908e+04 1.86325e+02 3.45339e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60932e+04 -2.42595e+03 -2.58271e+05 6.04386e+02 -1.43054e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61116e+04 -8.69425e+04 1.63134e+06 3.00341e+02 -4.95571e+01 Constr. rmsd 3.11121e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45176999 vol min/aver 0.329! load imb.: force 11.2% pme mesh/force 1.061 Step Time 45177000 90354.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57292e+03 2.45627e+04 1.79329e+04 2.00766e+02 3.47540e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62645e+04 -2.05210e+03 -2.59285e+05 6.68263e+02 -1.43659e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.66259e+04 -8.70334e+04 1.63143e+06 3.03094e+02 4.27091e+01 Constr. rmsd 3.14191e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45177999 vol min/aver 0.337! load imb.: force 10.7% pme mesh/force 1.077 Step Time 45178000 90356.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31489e+03 2.47120e+04 1.78651e+04 2.02560e+02 3.39789e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60779e+04 -2.73879e+03 -2.58329e+05 6.09502e+02 -1.43888e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56575e+04 -8.82306e+04 1.63130e+06 2.97911e+02 -1.53391e+02 Constr. rmsd 3.07403e-06 DD step 45178999 vol min/aver 0.333 load imb.: force 10.0% pme mesh/force 1.043 Step Time 45179000 90358.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56854e+03 2.41208e+04 1.79967e+04 2.04579e+02 3.50572e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61608e+04 -3.29386e+03 -2.57365e+05 6.16316e+02 -1.43485e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44455e+04 -8.90394e+04 1.63135e+06 2.91423e+02 -1.52234e+02 Constr. rmsd 3.01264e-06 DD step 45179999 vol min/aver 0.335 load imb.: force 10.3% pme mesh/force 1.078 Step Time 45180000 90360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46082e+03 2.44419e+04 1.77302e+04 2.04949e+02 3.41338e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60892e+04 -2.10054e+03 -2.60080e+05 6.25339e+02 -1.45215e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50337e+04 -9.01811e+04 1.63149e+06 2.94572e+02 -1.88919e+02 Constr. rmsd 3.02413e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45180999 vol min/aver 0.302! load imb.: force 10.5% pme mesh/force 1.039 Step Time 45181000 90362.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22869e+03 2.41970e+04 1.77689e+04 1.79684e+02 3.35092e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63164e+04 -2.65550e+03 -2.59224e+05 6.16494e+02 -1.45222e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42789e+04 -9.09427e+04 1.63154e+06 2.90532e+02 2.94007e+02 Constr. rmsd 2.92026e-06 DD step 45181999 vol min/aver 0.320 load imb.: force 9.5% pme mesh/force 1.061 Step Time 45182000 90364.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46481e+03 2.42226e+04 1.81130e+04 1.93047e+02 3.49390e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62134e+04 -1.96823e+03 -2.59766e+05 6.07963e+02 -1.44426e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51674e+04 -8.92586e+04 1.63164e+06 2.95288e+02 9.75085e+01 Constr. rmsd 3.09583e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45182999 vol min/aver 0.316! load imb.: force 11.6% pme mesh/force 1.067 Step Time 45183000 90366.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59601e+03 2.45614e+04 1.80243e+04 1.53788e+02 3.43078e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61535e+04 -2.35776e+03 -2.59307e+05 6.24608e+02 -1.44120e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48880e+04 -8.92324e+04 1.63167e+06 2.93792e+02 1.29561e+02 Constr. rmsd 2.97876e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45183999 vol min/aver 0.330! load imb.: force 12.6% pme mesh/force 1.061 Step Time 45184000 90368.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54979e+03 2.41958e+04 1.79633e+04 2.33713e+02 3.46561e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58680e+04 -2.23447e+03 -2.59088e+05 6.46849e+02 -1.44400e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53377e+04 -8.90621e+04 1.63168e+06 2.96199e+02 -1.02178e+02 Constr. rmsd 3.20071e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45184999 vol min/aver 0.310! load imb.: force 11.1% pme mesh/force 1.110 Step Time 45185000 90370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61194e+03 2.42724e+04 1.80908e+04 2.15591e+02 3.43327e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59480e+04 -2.22214e+03 -2.59159e+05 6.56033e+02 -1.44153e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53491e+04 -8.88041e+04 1.63175e+06 2.96260e+02 -4.13270e+02 Constr. rmsd 2.90228e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45185999 vol min/aver 0.306! load imb.: force 8.8% pme mesh/force 1.071 Step Time 45186000 90372.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67227e+03 2.42548e+04 1.79119e+04 1.77314e+02 3.36830e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60961e+04 -2.03351e+03 -2.59595e+05 6.09587e+02 -1.44539e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53053e+04 -8.92333e+04 1.63165e+06 2.96026e+02 -1.22941e+02 Constr. rmsd 2.96062e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45186999 vol min/aver 0.303! load imb.: force 11.2% pme mesh/force 1.066 Step Time 45187000 90374.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36876e+03 2.44063e+04 1.78433e+04 2.00510e+02 3.40910e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62328e+04 -2.17619e+03 -2.59046e+05 5.86690e+02 -1.44175e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56158e+04 -8.85594e+04 1.63175e+06 2.97688e+02 5.85584e+02 Constr. rmsd 3.00209e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45187999 vol min/aver 0.302! load imb.: force 10.3% pme mesh/force 1.095 Step Time 45188000 90376.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45299e+03 2.46950e+04 1.79671e+04 1.78000e+02 3.43060e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60990e+04 -2.78081e+03 -2.58315e+05 6.07339e+02 -1.43666e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57063e+04 -8.79599e+04 1.63187e+06 2.98172e+02 1.89399e+02 Constr. rmsd 2.99786e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45188999 vol min/aver 0.326! load imb.: force 9.5% pme mesh/force 1.043 Step Time 45189000 90378.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71803e+03 2.45642e+04 1.80811e+04 1.85423e+02 3.37732e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60258e+04 -2.40729e+03 -2.58124e+05 6.45247e+02 -1.42935e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57019e+04 -8.72326e+04 1.63194e+06 2.98149e+02 -2.36651e+02 Constr. rmsd 3.08911e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45189999 vol min/aver 0.324! load imb.: force 10.7% pme mesh/force 1.060 Step Time 45190000 90380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64596e+03 2.44835e+04 1.79822e+04 1.84412e+02 3.47669e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60608e+04 -2.67390e+03 -2.57793e+05 6.05836e+02 -1.43028e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53941e+04 -8.76335e+04 1.63189e+06 2.96501e+02 2.64331e+02 Constr. rmsd 2.94181e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45190999 vol min/aver 0.322! load imb.: force 12.0% pme mesh/force 1.064 Step Time 45191000 90382.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38345e+03 2.47700e+04 1.80506e+04 1.92063e+02 3.41415e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59650e+04 -2.47401e+03 -2.58780e+05 6.34806e+02 -1.43844e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55579e+04 -8.82858e+04 1.63203e+06 2.97378e+02 1.66335e+02 Constr. rmsd 2.88183e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45191999 vol min/aver 0.326! load imb.: force 9.7% pme mesh/force 1.110 Step Time 45192000 90384.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46557e+03 2.46208e+04 1.81040e+04 2.16992e+02 3.47701e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59932e+04 -2.12710e+03 -2.59438e+05 6.30832e+02 -1.44056e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52285e+04 -8.88277e+04 1.63216e+06 2.95615e+02 4.90913e+02 Constr. rmsd 3.05261e-06 DD step 45192999 vol min/aver 0.340 load imb.: force 10.1% pme mesh/force 1.058 Step Time 45193000 90386.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65117e+03 2.46972e+04 1.78681e+04 1.61509e+02 3.36680e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59624e+04 -1.92105e+03 -2.59550e+05 6.08823e+02 -1.44155e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53909e+04 -8.87641e+04 1.63206e+06 2.96484e+02 -6.76280e+01 Constr. rmsd 3.00493e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45193999 vol min/aver 0.315! load imb.: force 10.2% pme mesh/force 1.074 Step Time 45194000 90388.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50298e+03 2.43813e+04 1.78866e+04 1.95045e+02 3.32953e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58738e+04 -2.37243e+03 -2.59311e+05 6.19164e+02 -1.44895e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46694e+04 -9.02261e+04 1.63198e+06 2.92622e+02 -5.12165e+02 Constr. rmsd 2.95969e-06 DD step 45194999 vol min/aver 0.337 load imb.: force 10.2% pme mesh/force 1.103 Step Time 45195000 90390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48015e+03 2.44927e+04 1.77913e+04 1.79949e+02 3.33550e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61843e+04 -1.68806e+03 -2.60154e+05 5.94810e+02 -1.44784e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51206e+04 -8.96633e+04 1.63210e+06 2.95037e+02 3.45438e+02 Constr. rmsd 3.09619e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45195999 vol min/aver 0.342! load imb.: force 10.1% pme mesh/force 1.104 Step Time 45196000 90392.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47082e+03 2.46041e+04 1.79105e+04 1.59118e+02 3.29667e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57718e+04 -2.55518e+03 -2.58894e+05 5.92992e+02 -1.44643e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52437e+04 -8.93995e+04 1.63216e+06 2.95696e+02 -9.82759e+01 Constr. rmsd 2.96512e-06 DD step 45196999 vol min/aver 0.342 load imb.: force 10.7% pme mesh/force 1.049 Step Time 45197000 90394.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41050e+03 2.41208e+04 1.79280e+04 1.73999e+02 3.40823e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60710e+04 -2.32430e+03 -2.58981e+05 6.32215e+02 -1.44561e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58313e+04 -8.87296e+04 1.63221e+06 2.98841e+02 1.93502e+00 Constr. rmsd 3.13514e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45197999 vol min/aver 0.331! load imb.: force 9.1% pme mesh/force 1.077 Step Time 45198000 90396.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69124e+03 2.44942e+04 1.79366e+04 1.84288e+02 3.41932e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60071e+04 -2.69635e+03 -2.58906e+05 6.27779e+02 -1.44241e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55709e+04 -8.86705e+04 1.63229e+06 2.97447e+02 6.42657e+01 Constr. rmsd 2.90443e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45198999 vol min/aver 0.309! load imb.: force 10.6% pme mesh/force 1.107 Step Time 45199000 90398.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58735e+03 2.46435e+04 1.79556e+04 1.75268e+02 3.42101e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60065e+04 -3.13780e+03 -2.57585e+05 6.28042e+02 -1.43305e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58089e+04 -8.74966e+04 1.63226e+06 2.98721e+02 -2.31097e+02 Constr. rmsd 3.07106e-06 DD step 45199999 vol min/aver 0.302 load imb.: force 9.8% pme mesh/force 1.102 Step Time 45200000 90400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32050e+03 2.46327e+04 1.79850e+04 1.87798e+02 3.34381e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60308e+04 -2.30719e+03 -2.58930e+05 6.02841e+02 -1.44134e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53709e+04 -8.87630e+04 1.63238e+06 2.96377e+02 3.12628e+02 Constr. rmsd 2.90364e-06 DD step 45200999 vol min/aver 0.299 load imb.: force 11.7% pme mesh/force 1.061 Step Time 45201000 90402.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28459e+03 2.50333e+04 1.79242e+04 2.00534e+02 3.32142e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60260e+04 -2.17194e+03 -2.59326e+05 6.28318e+02 -1.44079e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53786e+04 -8.87005e+04 1.63240e+06 2.96418e+02 8.61422e+01 Constr. rmsd 3.01764e-06 DD step 45201999 vol min/aver 0.312 load imb.: force 9.9% pme mesh/force 1.078 Step Time 45202000 90404.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48296e+03 2.44085e+04 1.80332e+04 1.89722e+02 3.49531e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61225e+04 -2.25149e+03 -2.59099e+05 6.33147e+02 -1.43985e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60322e+04 -8.79528e+04 1.63249e+06 2.99917e+02 7.71950e+01 Constr. rmsd 3.07286e-06 DD step 45202999 vol min/aver 0.327 load imb.: force 12.1% pme mesh/force 1.072 Step Time 45203000 90406.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59799e+03 2.42305e+04 1.80982e+04 2.18551e+02 3.37628e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59680e+04 -2.38568e+03 -2.59641e+05 6.23901e+02 -1.44913e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56476e+04 -8.92652e+04 1.63253e+06 2.97858e+02 -3.38822e+02 Constr. rmsd 2.94278e-06 DD step 45203999 vol min/aver 0.340 load imb.: force 10.1% pme mesh/force 1.096 Step Time 45204000 90408.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59178e+03 2.43886e+04 1.80374e+04 1.64948e+02 3.51566e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59764e+04 -2.76043e+03 -2.58639e+05 5.95680e+02 -1.44129e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58932e+04 -8.82359e+04 1.63261e+06 2.99173e+02 -1.69472e+02 Constr. rmsd 2.97860e-06 DD step 45204999 vol min/aver 0.310 load imb.: force 10.1% pme mesh/force 1.069 Step Time 45205000 90410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61292e+03 2.44074e+04 1.81397e+04 1.77694e+02 3.47826e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57919e+04 -2.97967e+03 -2.58653e+05 6.44753e+02 -1.44380e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54730e+04 -8.89068e+04 1.63258e+06 2.96923e+02 -2.76637e+02 Constr. rmsd 2.99135e-06 DD step 45205999 vol min/aver 0.304 load imb.: force 10.0% pme mesh/force 1.064 Step Time 45206000 90412.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56475e+03 2.42105e+04 1.78174e+04 1.60990e+02 3.40696e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60569e+04 -2.19938e+03 -2.58883e+05 6.60534e+02 -1.44204e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52851e+04 -8.89189e+04 1.63258e+06 2.95918e+02 2.43971e+02 Constr. rmsd 3.05901e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45206999 vol min/aver 0.310! load imb.: force 9.4% pme mesh/force 1.087 Step Time 45207000 90414.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52845e+03 2.42054e+04 1.80366e+04 1.92770e+02 3.51046e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60630e+04 -2.15239e+03 -2.59187e+05 6.34410e+02 -1.44168e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53044e+04 -8.88640e+04 1.63250e+06 2.96021e+02 1.02331e+02 Constr. rmsd 2.97908e-06 DD step 45207999 vol min/aver 0.338 load imb.: force 8.6% pme mesh/force 1.107 Step Time 45208000 90416.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42345e+03 2.41441e+04 1.79072e+04 1.77275e+02 3.37932e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58743e+04 -2.12839e+03 -2.59208e+05 6.57600e+02 -1.44773e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54981e+04 -8.92749e+04 1.63250e+06 2.97058e+02 3.54059e+02 Constr. rmsd 2.99043e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45208999 vol min/aver 0.353! load imb.: force 12.5% pme mesh/force 1.103 Step Time 45209000 90418.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35377e+03 2.45377e+04 1.79559e+04 1.54470e+02 3.44371e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60874e+04 -2.20336e+03 -2.59361e+05 6.36528e+02 -1.44395e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56066e+04 -8.87885e+04 1.63257e+06 2.97639e+02 2.25638e+02 Constr. rmsd 3.09208e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45209999 vol min/aver 0.334! load imb.: force 9.7% pme mesh/force 1.081 Step Time 45210000 90420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60579e+03 2.43538e+04 1.80040e+04 1.83158e+02 3.42815e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59719e+04 -2.21673e+03 -2.58723e+05 6.09391e+02 -1.43783e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53834e+04 -8.83997e+04 1.63265e+06 2.96444e+02 1.61077e+01 Constr. rmsd 3.02405e-06 DD step 45210999 vol min/aver 0.335 load imb.: force 8.7% pme mesh/force 1.101 Step Time 45211000 90422.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63228e+03 2.43672e+04 1.80115e+04 2.03263e+02 3.44331e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59551e+04 -1.98217e+03 -2.59165e+05 6.19211e+02 -1.43915e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48650e+04 -8.90499e+04 1.63265e+06 2.93669e+02 -1.00818e+02 Constr. rmsd 2.97487e-06 DD step 45211999 vol min/aver 0.321 load imb.: force 9.1% pme mesh/force 1.072 Step Time 45212000 90424.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46187e+03 2.45329e+04 1.80438e+04 1.78509e+02 3.48594e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60051e+04 -2.32110e+03 -2.59230e+05 6.24869e+02 -1.44218e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55049e+04 -8.87133e+04 1.63284e+06 2.97094e+02 8.57248e+01 Constr. rmsd 2.92828e-06 DD step 45212999 vol min/aver 0.317 load imb.: force 9.4% pme mesh/force 1.115 Step Time 45213000 90426.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58688e+03 2.42966e+04 1.80729e+04 1.54635e+02 3.52543e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60961e+04 -2.52981e+03 -2.58318e+05 6.05652e+02 -1.43509e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64911e+04 -8.70180e+04 1.63265e+06 3.02373e+02 -1.13628e+02 Constr. rmsd 2.97341e-06 DD step 45213999 vol min/aver 0.300 load imb.: force 10.8% pme mesh/force 1.041 Step Time 45214000 90428.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49794e+03 2.46753e+04 1.80140e+04 1.77112e+02 3.39864e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60396e+04 -2.80235e+03 -2.57540e+05 6.38101e+02 -1.42902e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60380e+04 -8.68637e+04 1.63258e+06 2.99948e+02 -6.63457e+01 Constr. rmsd 3.13888e-06 DD step 45214999 vol min/aver 0.284 load imb.: force 9.1% pme mesh/force 1.083 Step Time 45215000 90430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51267e+03 2.47010e+04 1.79832e+04 2.16770e+02 3.42021e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61029e+04 -1.92048e+03 -2.58673e+05 6.17856e+02 -1.43039e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52071e+04 -8.78320e+04 1.63253e+06 2.95500e+02 5.22043e+00 Constr. rmsd 3.10521e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45215999 vol min/aver 0.303! load imb.: force 12.0% pme mesh/force 1.093 Step Time 45216000 90432.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48468e+03 2.45073e+04 1.81381e+04 1.42610e+02 3.51914e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60133e+04 -2.33154e+03 -2.58326e+05 6.68094e+02 -1.43185e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59104e+04 -8.72742e+04 1.63261e+06 2.99265e+02 2.77477e+02 Constr. rmsd 3.05255e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45216999 vol min/aver 0.293! load imb.: force 10.5% pme mesh/force 1.054 Step Time 45217000 90434.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39166e+03 2.42038e+04 1.81423e+04 1.69884e+02 3.46688e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61827e+04 -2.07081e+03 -2.59902e+05 6.37843e+02 -1.44778e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55895e+04 -8.91885e+04 1.63269e+06 2.97547e+02 -1.32242e+02 Constr. rmsd 3.12738e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45217999 vol min/aver 0.288! load imb.: force 11.0% pme mesh/force 1.106 Step Time 45218000 90436.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49378e+03 2.41989e+04 1.81757e+04 2.22063e+02 3.44733e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61718e+04 -2.45533e+03 -2.58566e+05 5.87904e+02 -1.43724e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51800e+04 -8.85441e+04 1.63270e+06 2.95355e+02 -1.09217e+02 Constr. rmsd 2.95640e-06 DD step 45218999 vol min/aver 0.301 load imb.: force 11.4% pme mesh/force 1.104 Step Time 45219000 90438.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46282e+03 2.45493e+04 1.79488e+04 1.95008e+02 3.38087e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58377e+04 -1.99295e+03 -2.58457e+05 6.17014e+02 -1.43459e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55198e+04 -8.79390e+04 1.63257e+06 2.97174e+02 -1.25216e+02 Constr. rmsd 2.96293e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45219999 vol min/aver 0.301! load imb.: force 9.8% pme mesh/force 1.092 Step Time 45220000 90440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62631e+03 2.44691e+04 1.80088e+04 1.84503e+02 3.33681e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56655e+04 -2.18917e+03 -2.58533e+05 6.25364e+02 -1.43806e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51247e+04 -8.86812e+04 1.63264e+06 2.95059e+02 -7.18785e+02 Constr. rmsd 2.96321e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45220999 vol min/aver 0.297! load imb.: force 11.3% pme mesh/force 1.033 Step Time 45221000 90442.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48473e+03 2.44817e+04 1.81350e+04 1.82330e+02 3.39182e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57740e+04 -2.11320e+03 -2.58847e+05 6.26083e+02 -1.43885e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57057e+04 -8.81789e+04 1.63293e+06 2.98169e+02 -8.60488e+00 Constr. rmsd 3.01486e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45221999 vol min/aver 0.296! load imb.: force 10.5% pme mesh/force 1.100 Step Time 45222000 90444.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53692e+03 2.44425e+04 1.81805e+04 2.06299e+02 3.51052e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60181e+04 -2.03278e+03 -2.59463e+05 6.26269e+02 -1.43975e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51788e+04 -8.87960e+04 1.63298e+06 2.95349e+02 2.02022e+02 Constr. rmsd 2.95137e-06 DD step 45222999 vol min/aver 0.291 load imb.: force 10.9% pme mesh/force 1.104 Step Time 45223000 90446.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56430e+03 2.46888e+04 1.81812e+04 1.68428e+02 3.43000e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58908e+04 -1.71997e+03 -2.59375e+05 7.12190e+02 -1.43459e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52995e+04 -8.81597e+04 1.63307e+06 2.95995e+02 3.08190e+02 Constr. rmsd 3.00940e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45223999 vol min/aver 0.296! load imb.: force 10.7% pme mesh/force 1.100 Step Time 45224000 90448.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46811e+03 2.47832e+04 1.81489e+04 1.79889e+02 3.42253e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60118e+04 -2.60752e+03 -2.58303e+05 6.21659e+02 -1.43274e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60676e+04 -8.72064e+04 1.63313e+06 3.00106e+02 5.97355e+01 Constr. rmsd 2.90200e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45224999 vol min/aver 0.310! load imb.: force 11.1% pme mesh/force 1.106 Step Time 45225000 90450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40873e+03 2.41182e+04 1.80999e+04 1.43657e+02 3.49877e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63407e+04 -2.43157e+03 -2.58344e+05 6.63757e+02 -1.43501e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58609e+04 -8.76404e+04 1.63300e+06 2.99000e+02 2.88334e+02 Constr. rmsd 3.01110e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45225999 vol min/aver 0.322! load imb.: force 8.6% pme mesh/force 1.094 Step Time 45226000 90452.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64607e+03 2.44319e+04 1.79111e+04 1.66734e+02 3.42751e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62210e+04 -1.82195e+03 -2.59391e+05 6.50191e+02 -1.43759e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55913e+04 -8.81674e+04 1.63312e+06 2.97556e+02 2.39702e+02 Constr. rmsd 3.04982e-06 DD step 45226999 vol min/aver 0.304 load imb.: force 10.2% pme mesh/force 1.070 Step Time 45227000 90454.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52726e+03 2.43645e+04 1.78348e+04 2.02680e+02 3.39404e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62123e+04 -2.87676e+03 -2.58864e+05 6.05051e+02 -1.44600e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50927e+04 -8.95073e+04 1.63319e+06 2.94888e+02 -1.13611e+02 Constr. rmsd 2.92024e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45227999 vol min/aver 0.312! load imb.: force 11.1% pme mesh/force 1.060 Step Time 45228000 90456.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42959e+03 2.40677e+04 1.76900e+04 1.69498e+02 3.45363e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64968e+04 -1.51786e+03 -2.60069e+05 6.02015e+02 -1.44678e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54224e+04 -8.92552e+04 1.63317e+06 2.96653e+02 4.54961e+02 Constr. rmsd 3.02821e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45228999 vol min/aver 0.310! load imb.: force 8.8% pme mesh/force 1.132 Step Time 45229000 90458.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52218e+03 2.45140e+04 1.77140e+04 1.92318e+02 3.41043e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63616e+04 -2.66219e+03 -2.58002e+05 6.11580e+02 -1.43338e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51609e+04 -8.81774e+04 1.63319e+06 2.95253e+02 1.35288e+02 Constr. rmsd 3.06429e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45229999 vol min/aver 0.328! load imb.: force 12.4% pme mesh/force 1.110 Step Time 45230000 90460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47454e+03 2.43383e+04 1.79069e+04 1.60108e+02 3.48132e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61419e+04 -2.38716e+03 -2.58344e+05 6.50140e+02 -1.43578e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52855e+04 -8.82921e+04 1.63309e+06 2.95920e+02 2.00119e+02 Constr. rmsd 3.16917e-06 DD step 45230999 vol min/aver 0.338 load imb.: force 12.9% pme mesh/force 1.076 Step Time 45231000 90462.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54199e+03 2.42029e+04 1.80938e+04 1.89107e+02 3.38972e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63046e+04 -2.34278e+03 -2.59126e+05 6.44607e+02 -1.44102e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48827e+04 -8.92193e+04 1.63308e+06 2.93764e+02 2.88966e+02 Constr. rmsd 2.93490e-06 DD step 45231999 vol min/aver 0.327 load imb.: force 11.9% pme mesh/force 1.093 Step Time 45232000 90464.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36258e+03 2.42696e+04 1.78775e+04 2.18102e+02 3.44336e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63364e+04 -2.75708e+03 -2.59068e+05 5.71728e+02 -1.44746e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52697e+04 -8.94765e+04 1.63311e+06 2.95835e+02 -2.54808e+02 Constr. rmsd 3.01940e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45232999 vol min/aver 0.339! load imb.: force 9.0% pme mesh/force 1.109 Step Time 45233000 90466.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42693e+03 2.41473e+04 1.79712e+04 1.61828e+02 3.50606e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61119e+04 -2.03777e+03 -2.59749e+05 6.44731e+02 -1.44817e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45664e+04 -9.02502e+04 1.63304e+06 2.92071e+02 -8.26767e+01 Constr. rmsd 2.96252e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45233999 vol min/aver 0.310! load imb.: force 13.4% pme mesh/force 1.109 Step Time 45234000 90468.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56459e+03 2.39697e+04 1.78841e+04 1.77567e+02 3.38617e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62326e+04 -1.67090e+03 -2.60240e+05 6.56008e+02 -1.45040e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49151e+04 -9.01248e+04 1.63306e+06 2.93937e+02 -1.37799e+02 Constr. rmsd 2.96026e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45234999 vol min/aver 0.318! load imb.: force 8.2% pme mesh/force 1.058 Step Time 45235000 90470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45316e+03 2.44650e+04 1.79954e+04 2.14354e+02 3.45376e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61686e+04 -2.19643e+03 -2.58671e+05 6.64240e+02 -1.43453e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51016e+04 -8.83515e+04 1.63331e+06 2.94935e+02 3.54098e+02 Constr. rmsd 3.04274e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45235999 vol min/aver 0.324! load imb.: force 11.4% pme mesh/force 1.076 Step Time 45236000 90472.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39679e+03 2.45386e+04 1.81771e+04 1.93043e+02 3.47815e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63025e+04 -1.87239e+03 -2.59701e+05 6.25990e+02 -1.43861e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52228e+04 -8.86385e+04 1.63337e+06 2.95584e+02 6.97452e+02 Constr. rmsd 2.91369e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45236999 vol min/aver 0.341! load imb.: force 11.4% pme mesh/force 1.087 Step Time 45237000 90474.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44196e+03 2.45201e+04 1.80399e+04 2.07822e+02 3.44022e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62685e+04 -2.29952e+03 -2.59432e+05 6.83170e+02 -1.44130e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53340e+04 -8.87960e+04 1.63339e+06 2.96179e+02 3.86924e+02 Constr. rmsd 2.98876e-06 DD step 45237999 vol min/aver 0.322 load imb.: force 10.5% pme mesh/force 1.101 Step Time 45238000 90476.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53769e+03 2.45936e+04 1.81411e+04 1.63060e+02 3.45343e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62429e+04 -2.60507e+03 -2.59056e+05 6.22686e+02 -1.43907e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50218e+04 -8.88852e+04 1.63368e+06 2.94508e+02 -9.64390e+00 Constr. rmsd 3.09107e-06 DD step 45238999 vol min/aver 0.331 load imb.: force 12.1% pme mesh/force 1.116 Step Time 45239000 90478.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40165e+03 2.43301e+04 1.80744e+04 1.51711e+02 3.38227e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62626e+04 -2.05583e+03 -2.59880e+05 6.30053e+02 -1.44703e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51581e+04 -8.95444e+04 1.63350e+06 2.95238e+02 -2.96324e+02 Constr. rmsd 2.98181e-06 DD step 45239999 vol min/aver 0.348 load imb.: force 8.2% pme mesh/force 1.088 Step Time 45240000 90480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58061e+03 2.41490e+04 1.81733e+04 1.79876e+02 3.54256e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63649e+04 -1.59220e+03 -2.60362e+05 5.94915e+02 -1.44368e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50668e+04 -8.93017e+04 1.63360e+06 2.94749e+02 1.08173e+02 Constr. rmsd 3.05182e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45240999 vol min/aver 0.363! load imb.: force 13.7% pme mesh/force 1.064 Step Time 45241000 90482.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55962e+03 2.40836e+04 1.79672e+04 1.61454e+02 3.45686e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65353e+04 -2.49129e+03 -2.59126e+05 6.00953e+02 -1.44252e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54064e+04 -8.88458e+04 1.63371e+06 2.96567e+02 3.24883e+02 Constr. rmsd 3.02218e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45241999 vol min/aver 0.373! load imb.: force 9.8% pme mesh/force 1.100 Step Time 45242000 90484.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40920e+03 2.39131e+04 1.80581e+04 1.87451e+02 3.46570e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65058e+04 -1.89563e+03 -2.59906e+05 6.70419e+02 -1.44592e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55577e+04 -8.90341e+04 1.63371e+06 2.97376e+02 2.45019e+02 Constr. rmsd 2.91976e-06 DD step 45242999 vol min/aver 0.373 load imb.: force 12.4% pme mesh/force 1.088 Step Time 45243000 90486.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40538e+03 2.41886e+04 1.79189e+04 2.24101e+02 3.47151e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63031e+04 -1.60880e+03 -2.59602e+05 6.86984e+02 -1.44012e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58385e+04 -8.81735e+04 1.63361e+06 2.98880e+02 3.03128e+02 Constr. rmsd 3.05861e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45243999 vol min/aver 0.360! load imb.: force 11.9% pme mesh/force 1.090 Step Time 45244000 90488.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24207e+03 2.46212e+04 1.80401e+04 2.19729e+02 3.40123e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62644e+04 -2.88773e+03 -2.58244e+05 6.94069e+02 -1.43649e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58015e+04 -8.78478e+04 1.63367e+06 2.98682e+02 -2.14090e+01 Constr. rmsd 3.00961e-06 DD step 45244999 vol min/aver 0.356 load imb.: force 9.7% pme mesh/force 1.098 Step Time 45245000 90490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52838e+03 2.44642e+04 1.81024e+04 1.70443e+02 3.56077e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63004e+04 -1.44603e+03 -2.59134e+05 6.21078e+02 -1.42833e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51081e+04 -8.77245e+04 1.63372e+06 2.94970e+02 2.47902e+02 Constr. rmsd 2.97273e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45245999 vol min/aver 0.359! load imb.: force 10.2% pme mesh/force 1.107 Step Time 45246000 90492.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64125e+03 2.44035e+04 1.81214e+04 1.65659e+02 3.51363e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61647e+04 -2.43185e+03 -2.59028e+05 6.16393e+02 -1.43833e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59299e+04 -8.79034e+04 1.63378e+06 2.99369e+02 -2.77794e+02 Constr. rmsd 3.13997e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45246999 vol min/aver 0.357! load imb.: force 12.7% pme mesh/force 1.065 Step Time 45247000 90494.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66584e+03 2.43123e+04 1.78828e+04 2.02945e+02 3.35096e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63322e+04 -1.32101e+03 -2.59589e+05 6.00089e+02 -1.43563e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57330e+04 -8.78301e+04 1.63385e+06 2.98315e+02 2.00572e+02 Constr. rmsd 2.98126e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45247999 vol min/aver 0.354! load imb.: force 10.8% pme mesh/force 1.111 Step Time 45248000 90496.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55735e+03 2.43590e+04 1.80574e+04 2.27769e+02 3.43974e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63232e+04 -2.54557e+03 -2.58465e+05 6.20944e+02 -1.43425e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52705e+04 -8.81542e+04 1.63388e+06 2.95839e+02 -1.25216e+02 Constr. rmsd 3.03689e-06 DD step 45248999 vol min/aver 0.335 load imb.: force 10.6% pme mesh/force 1.113 Step Time 45249000 90498.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33616e+03 2.38781e+04 1.79149e+04 1.94063e+02 3.39180e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62976e+04 -2.06601e+03 -2.58893e+05 6.49904e+02 -1.44296e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48585e+04 -8.94379e+04 1.63374e+06 2.93634e+02 -5.39563e+02 Constr. rmsd 2.98893e-06 DD step 45249999 vol min/aver 0.342 load imb.: force 9.5% pme mesh/force 1.093 Step Time 45250000 90500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46898e+03 2.41791e+04 1.78458e+04 1.43062e+02 3.36935e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63280e+04 -2.13897e+03 -2.58976e+05 6.28853e+02 -1.44152e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56354e+04 -8.85163e+04 1.63392e+06 2.97793e+02 -4.77498e+02 Constr. rmsd 2.99286e-06 DD step 45250999 vol min/aver 0.323 load imb.: force 9.5% pme mesh/force 1.097 Step Time 45251000 90502.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36667e+03 2.44922e+04 1.76658e+04 1.86849e+02 3.42608e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66736e+04 -2.05532e+03 -2.59554e+05 5.92391e+02 -1.44206e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56314e+04 -8.85741e+04 1.63406e+06 2.97771e+02 8.46132e+02 Constr. rmsd 3.03807e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45251999 vol min/aver 0.338! load imb.: force 11.6% pme mesh/force 1.106 Step Time 45252000 90504.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54270e+03 2.40822e+04 1.78073e+04 1.58887e+02 3.39645e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63827e+04 -2.09114e+03 -2.59908e+05 6.35260e+02 -1.44994e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47379e+04 -9.02561e+04 1.63412e+06 2.92989e+02 -5.52783e+01 Constr. rmsd 2.91751e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45252999 vol min/aver 0.344! load imb.: force 9.4% pme mesh/force 1.118 Step Time 45253000 90506.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45428e+03 2.42077e+04 1.77840e+04 1.83223e+02 3.35440e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66163e+04 -1.68777e+03 -2.60415e+05 5.98883e+02 -1.44904e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56173e+04 -8.92868e+04 1.63407e+06 2.97696e+02 7.22447e+01 Constr. rmsd 3.00845e-06 DD step 45253999 vol min/aver 0.302 load imb.: force 11.6% pme mesh/force 1.091 Step Time 45254000 90508.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67825e+03 2.41981e+04 1.79323e+04 1.81448e+02 3.46259e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66559e+04 -1.66996e+03 -2.60706e+05 6.08190e+02 -1.44659e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50530e+04 -8.96060e+04 1.63425e+06 2.94675e+02 1.01313e+02 Constr. rmsd 2.99065e-06 DD step 45254999 vol min/aver 0.313 load imb.: force 10.1% pme mesh/force 1.108 Step Time 45255000 90510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38290e+03 2.42425e+04 1.78396e+04 1.45569e+02 3.38706e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62767e+04 -2.42149e+03 -2.59718e+05 6.22682e+02 -1.45243e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53646e+04 -8.98780e+04 1.63423e+06 2.96343e+02 -3.23096e+01 Constr. rmsd 3.01194e-06 DD step 45255999 vol min/aver 0.303 load imb.: force 12.6% pme mesh/force 1.085 Step Time 45256000 90512.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62216e+03 2.39817e+04 1.78842e+04 1.77336e+02 3.39927e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62182e+04 -1.64340e+03 -2.61024e+05 6.12765e+02 -1.45771e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49800e+04 -9.07914e+04 1.63427e+06 2.94284e+02 -3.17854e+02 Constr. rmsd 2.84730e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 45256999 vol min/aver 0.324! load imb.: force 8.8% pme mesh/force 1.118 Step Time 45257000 90514.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37758e+03 2.41514e+04 1.77877e+04 1.81966e+02 3.38848e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62937e+04 -2.42114e+03 -2.59523e+05 6.28552e+02 -1.45135e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50672e+04 -9.00676e+04 1.63430e+06 2.94751e+02 -6.90298e+01 Constr. rmsd 2.95781e-06 DD step 45257999 vol min/aver 0.322 load imb.: force 11.8% pme mesh/force 1.083 Step Time 45258000 90516.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37564e+03 2.42860e+04 1.78971e+04 1.57508e+02 3.42053e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64194e+04 -2.70903e+03 -2.59133e+05 6.37010e+02 -1.44649e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56927e+04 -8.89561e+04 1.63436e+06 2.98099e+02 1.25205e+02 Constr. rmsd 3.11370e-06 DD step 45258999 vol min/aver 0.319 load imb.: force 9.9% pme mesh/force 1.091 Step Time 45259000 90518.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41085e+03 2.43687e+04 1.79779e+04 1.74196e+02 3.36012e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61432e+04 -2.09620e+03 -2.59470e+05 6.32397e+02 -1.44499e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50288e+04 -8.94699e+04 1.63456e+06 2.94546e+02 4.56240e+02 Constr. rmsd 3.08045e-06 DD step 45259999 vol min/aver 0.318 load imb.: force 10.3% pme mesh/force 1.081 Step Time 45260000 90520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48996e+03 2.41721e+04 1.79372e+04 2.00486e+02 3.37258e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62305e+04 -2.80567e+03 -2.59512e+05 6.23390e+02 -1.45292e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56957e+04 -8.95959e+04 1.63450e+06 2.98116e+02 -3.90601e+02 Constr. rmsd 3.21375e-06 DD step 45260999 vol min/aver 0.321 load imb.: force 12.0% pme mesh/force 1.094 Step Time 45261000 90522.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63773e+03 2.43224e+04 1.78670e+04 1.43409e+02 3.34647e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63978e+04 -1.44669e+03 -2.60750e+05 6.03749e+02 -1.44879e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49507e+04 -8.99279e+04 1.63453e+06 2.94128e+02 -2.80973e+00 Constr. rmsd 2.89681e-06 DD step 45261999 vol min/aver 0.343 load imb.: force 10.8% pme mesh/force 1.078 Step Time 45262000 90524.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45911e+03 2.40995e+04 1.77667e+04 2.12082e+02 3.45967e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64915e+04 -1.89043e+03 -2.60143e+05 6.54311e+02 -1.44890e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49633e+04 -8.99270e+04 1.63466e+06 2.94195e+02 -1.20237e+01 Constr. rmsd 3.00980e-06 DD step 45262999 vol min/aver 0.315 load imb.: force 10.6% pme mesh/force 1.090 Step Time 45263000 90526.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37123e+03 2.40964e+04 1.78198e+04 1.91528e+02 3.42359e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63292e+04 -1.96407e+03 -2.59691e+05 5.97987e+02 -1.44825e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49214e+04 -8.99037e+04 1.63446e+06 2.93971e+02 -3.18653e+01 Constr. rmsd 3.10056e-06 DD step 45263999 vol min/aver 0.332 load imb.: force 11.2% pme mesh/force 1.082 Step Time 45264000 90528.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31654e+03 2.38933e+04 1.78547e+04 1.82981e+02 3.39638e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62168e+04 -2.04192e+03 -2.59833e+05 6.16058e+02 -1.45399e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50083e+04 -9.03904e+04 1.63448e+06 2.94436e+02 -2.52457e+02 Constr. rmsd 2.91073e-06 DD step 45264999 vol min/aver 0.339 load imb.: force 7.7% pme mesh/force 1.072 Step Time 45265000 90530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46357e+03 2.44786e+04 1.79281e+04 1.75378e+02 3.51093e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63522e+04 -2.17041e+03 -2.58873e+05 6.37749e+02 -1.43497e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44994e+04 -8.89971e+04 1.63461e+06 2.91712e+02 -1.31605e+02 Constr. rmsd 2.96930e-06 DD step 45265999 vol min/aver 0.343 load imb.: force 17.5% pme mesh/force 1.083 Step Time 45266000 90532.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56304e+03 2.42652e+04 1.80646e+04 1.74213e+02 3.43696e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63839e+04 -2.48013e+03 -2.59252e+05 6.32273e+02 -1.44212e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43895e+04 -8.98220e+04 1.63459e+06 2.91124e+02 -6.81503e+01 Constr. rmsd 2.87739e-06 DD step 45266999 vol min/aver 0.319 load imb.: force 9.1% pme mesh/force 1.105 Step Time 45267000 90534.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39835e+03 2.48680e+04 1.80361e+04 1.89099e+02 3.49599e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62726e+04 -2.54110e+03 -2.58782e+05 6.55359e+02 -1.43407e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49953e+04 -8.84119e+04 1.63474e+06 2.94367e+02 2.82028e+02 Constr. rmsd 2.95952e-06 DD step 45267999 vol min/aver 0.290 load imb.: force 11.0% pme mesh/force 1.122 Step Time 45268000 90536.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40073e+03 2.42064e+04 1.80156e+04 1.50342e+02 3.50004e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64665e+04 -1.95663e+03 -2.60080e+05 5.59088e+02 -1.44738e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50638e+04 -8.96744e+04 1.63471e+06 2.94733e+02 3.62482e+02 Constr. rmsd 3.10366e-06 DD step 45268999 vol min/aver 0.282 load imb.: force 9.8% pme mesh/force 1.108 Step Time 45269000 90538.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43468e+03 2.40564e+04 1.78497e+04 1.59874e+02 3.50729e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64086e+04 -1.98475e+03 -2.60001e+05 5.76791e+02 -1.44992e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57189e+04 -8.92731e+04 1.63467e+06 2.98239e+02 2.75581e+02 Constr. rmsd 3.02424e-06 DD step 45269999 vol min/aver 0.285 load imb.: force 12.4% pme mesh/force 1.065 Step Time 45270000 90540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37921e+03 2.45217e+04 1.78895e+04 2.05218e+02 3.37301e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60079e+04 -2.40243e+03 -2.58910e+05 6.05472e+02 -1.44331e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61479e+04 -8.81827e+04 1.63473e+06 3.00536e+02 -9.56622e+01 Constr. rmsd 3.14307e-06 DD step 45270999 vol min/aver 0.297 load imb.: force 10.4% pme mesh/force 1.102 Step Time 45271000 90542.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44611e+03 2.40994e+04 1.78752e+04 1.78741e+02 3.39753e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60640e+04 -2.06313e+03 -2.59471e+05 6.03754e+02 -1.44869e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49628e+04 -8.99062e+04 1.63474e+06 2.94193e+02 -2.02656e+02 Constr. rmsd 2.99166e-06 DD step 45271999 vol min/aver 0.275 load imb.: force 9.5% pme mesh/force 1.099 Step Time 45272000 90544.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47671e+03 2.40455e+04 1.78742e+04 1.93634e+02 3.44030e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60851e+04 -2.25587e+03 -2.58829e+05 5.89779e+02 -1.44380e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52791e+04 -8.91009e+04 1.63479e+06 2.95885e+02 2.94758e+02 Constr. rmsd 2.99784e-06 DD step 45272999 vol min/aver 0.285 load imb.: force 10.5% pme mesh/force 1.106 Step Time 45273000 90546.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56827e+03 2.43837e+04 1.80920e+04 1.86202e+02 3.55719e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59611e+04 -2.07910e+03 -2.58576e+05 6.21111e+02 -1.43285e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55062e+04 -8.77792e+04 1.63493e+06 2.97101e+02 2.93416e+02 Constr. rmsd 2.93006e-06 DD step 45273999 vol min/aver 0.292 load imb.: force 9.6% pme mesh/force 1.079 Step Time 45274000 90548.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58346e+03 2.43331e+04 1.79855e+04 1.65202e+02 3.50152e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60379e+04 -1.83615e+03 -2.59146e+05 6.31295e+02 -1.43744e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53582e+04 -8.83862e+04 1.63493e+06 2.96309e+02 -6.67900e+01 Constr. rmsd 2.96020e-06 DD step 45274999 vol min/aver 0.322 load imb.: force 9.5% pme mesh/force 1.106 Step Time 45275000 90550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48883e+03 2.42343e+04 1.80815e+04 2.30184e+02 3.51099e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62225e+04 -2.36249e+03 -2.58976e+05 6.23430e+02 -1.43947e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48836e+04 -8.90635e+04 1.63509e+06 2.93769e+02 -3.52295e+02 Constr. rmsd 3.02954e-06 DD step 45275999 vol min/aver 0.323 load imb.: force 8.5% pme mesh/force 1.112 Step Time 45276000 90552.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60736e+03 2.48299e+04 1.81268e+04 2.29531e+02 3.43325e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60044e+04 -2.07194e+03 -2.58945e+05 6.13411e+02 -1.43172e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56343e+04 -8.75381e+04 1.63517e+06 2.97787e+02 7.40901e+01 Constr. rmsd 2.93921e-06 DD step 45276999 vol min/aver 0.333 load imb.: force 11.9% pme mesh/force 1.105 Step Time 45277000 90554.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68913e+03 2.44776e+04 1.79612e+04 1.57606e+02 3.42429e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60213e+04 -2.73354e+03 -2.58684e+05 5.99928e+02 -1.44086e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57651e+04 -8.83209e+04 1.63508e+06 2.98487e+02 -1.42871e+02 Constr. rmsd 3.06646e-06 DD step 45277999 vol min/aver 0.336 load imb.: force 11.7% pme mesh/force 1.046 Step Time 45278000 90556.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39568e+03 2.40436e+04 1.80034e+04 1.87172e+02 3.42165e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59433e+04 -1.95332e+03 -2.59139e+05 5.86931e+02 -1.44511e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57982e+04 -8.87125e+04 1.63515e+06 2.98664e+02 2.01746e+02 Constr. rmsd 3.03919e-06 DD step 45278999 vol min/aver 0.340 load imb.: force 14.8% pme mesh/force 1.084 Step Time 45279000 90558.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55699e+03 2.41361e+04 1.79225e+04 1.86663e+02 3.47312e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59705e+04 -2.20737e+03 -2.59837e+05 6.06836e+02 -1.45191e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48623e+04 -9.03291e+04 1.63534e+06 2.93654e+02 4.49679e+02 Constr. rmsd 2.85760e-06 DD step 45279999 vol min/aver 0.338 load imb.: force 11.9% pme mesh/force 1.065 Step Time 45280000 90560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60861e+03 2.40049e+04 1.79067e+04 1.65380e+02 3.46599e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61190e+04 -2.12960e+03 -2.59884e+05 6.08733e+02 -1.45134e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51048e+04 -9.00290e+04 1.63520e+06 2.94953e+02 7.59194e+01 Constr. rmsd 2.97907e-06 DD step 45280999 vol min/aver 0.340 load imb.: force 13.0% pme mesh/force 1.073 Step Time 45281000 90562.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51704e+03 2.44530e+04 1.78103e+04 1.72972e+02 3.40039e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62542e+04 -2.16734e+03 -2.59523e+05 6.07335e+02 -1.44475e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48747e+04 -8.96005e+04 1.63516e+06 2.93721e+02 2.87951e+02 Constr. rmsd 3.00066e-06 DD step 45281999 vol min/aver 0.348 load imb.: force 10.3% pme mesh/force 1.081 Step Time 45282000 90564.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33373e+03 2.42557e+04 1.78769e+04 1.88793e+02 3.35511e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58739e+04 -2.04681e+03 -2.59409e+05 6.10413e+02 -1.44961e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52935e+04 -8.96679e+04 1.63527e+06 2.95962e+02 -3.48128e+02 Constr. rmsd 3.11530e-06 DD step 45282999 vol min/aver 0.337 load imb.: force 11.9% pme mesh/force 1.086 Step Time 45283000 90566.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29281e+03 2.42780e+04 1.79717e+04 2.00836e+02 3.44575e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61488e+04 -2.17406e+03 -2.59420e+05 6.24235e+02 -1.44632e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56147e+04 -8.90177e+04 1.63534e+06 2.97682e+02 3.10434e+02 Constr. rmsd 3.04010e-06 DD step 45283999 vol min/aver 0.359 load imb.: force 14.6% pme mesh/force 1.049 Step Time 45284000 90568.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43633e+03 2.43071e+04 1.79042e+04 2.13727e+02 3.46542e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61675e+04 -2.07546e+03 -2.59408e+05 6.15784e+02 -1.44373e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46779e+04 -8.96952e+04 1.63540e+06 2.92668e+02 4.26677e+02 Constr. rmsd 3.09123e-06 DD step 45284999 vol min/aver 0.368 load imb.: force 11.2% pme mesh/force 1.081 Step Time 45285000 90570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59704e+03 2.42445e+04 1.78572e+04 1.81364e+02 3.40951e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62209e+04 -2.36201e+03 -2.58749e+05 5.94927e+02 -1.44006e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55991e+04 -8.84065e+04 1.63525e+06 2.97599e+02 -8.58022e+02 Constr. rmsd 2.99767e-06 DD step 45285999 vol min/aver 0.376 load imb.: force 10.1% pme mesh/force 1.064 Step Time 45286000 90572.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48137e+03 2.45644e+04 1.78497e+04 2.02624e+02 3.42632e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60297e+04 -2.17001e+03 -2.58163e+05 6.48506e+02 -1.43131e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57528e+04 -8.73778e+04 1.63532e+06 2.98421e+02 1.37882e+02 Constr. rmsd 2.93663e-06 DD step 45286999 vol min/aver 0.367 load imb.: force 11.0% pme mesh/force 1.060 Step Time 45287000 90574.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47427e+03 2.43742e+04 1.79836e+04 2.02627e+02 3.55683e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61939e+04 -2.06308e+03 -2.58810e+05 6.20181e+02 -1.43468e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54444e+04 -8.80233e+04 1.63533e+06 2.96770e+02 -5.81953e+01 Constr. rmsd 2.89739e-06 DD step 45287999 vol min/aver 0.355 load imb.: force 16.4% pme mesh/force 1.085 Step Time 45288000 90576.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50530e+03 2.46584e+04 1.79121e+04 1.87104e+02 3.41155e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64156e+04 -1.81923e+03 -2.59239e+05 6.51031e+02 -1.43317e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50070e+04 -8.83102e+04 1.63525e+06 2.94429e+02 -1.81446e+02 Constr. rmsd 3.04202e-06 DD step 45288999 vol min/aver 0.357 load imb.: force 10.4% pme mesh/force 1.080 Step Time 45289000 90578.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35546e+03 2.45149e+04 1.81342e+04 2.18866e+02 3.59440e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61391e+04 -1.95670e+03 -2.59301e+05 6.66857e+02 -1.43634e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53435e+04 -8.82907e+04 1.63543e+06 2.96230e+02 4.02585e+02 Constr. rmsd 3.07498e-06 DD step 45289999 vol min/aver 0.362 load imb.: force 12.4% pme mesh/force 1.098 Step Time 45290000 90580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.79372e+03 2.43867e+04 1.78837e+04 1.75584e+02 3.42863e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60486e+04 -1.77140e+03 -2.58734e+05 5.94725e+02 -1.43194e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51566e+04 -8.80374e+04 1.63549e+06 2.95230e+02 -1.47493e+02 Constr. rmsd 3.05732e-06 DD step 45290999 vol min/aver 0.366 load imb.: force 11.7% pme mesh/force 1.056 Step Time 45291000 90582.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65313e+03 2.42990e+04 1.79968e+04 1.67924e+02 3.43043e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58868e+04 -2.37474e+03 -2.58221e+05 5.88483e+02 -1.43573e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60821e+04 -8.74908e+04 1.63530e+06 3.00184e+02 -1.70454e+02 Constr. rmsd 3.02921e-06 DD step 45291999 vol min/aver 0.357 load imb.: force 10.3% pme mesh/force 1.085 Step Time 45292000 90584.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35456e+03 2.46409e+04 1.79605e+04 2.10387e+02 3.37766e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60588e+04 -2.13173e+03 -2.58621e+05 6.22976e+02 -1.43527e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60772e+04 -8.74499e+04 1.63542e+06 3.00158e+02 1.91805e+02 Constr. rmsd 2.96229e-06 DD step 45292999 vol min/aver 0.334 load imb.: force 10.4% pme mesh/force 1.058 Step Time 45293000 90586.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51640e+03 2.43076e+04 1.80211e+04 1.83781e+02 3.46177e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59850e+04 -1.75246e+03 -2.59492e+05 6.21001e+02 -1.44148e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54048e+04 -8.87431e+04 1.63551e+06 2.96558e+02 -5.39938e+01 Constr. rmsd 2.93901e-06 DD step 45293999 vol min/aver 0.313 load imb.: force 12.4% pme mesh/force 1.057 Step Time 45294000 90588.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43923e+03 2.44662e+04 1.81854e+04 2.07778e+02 3.47558e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60871e+04 -1.68503e+03 -2.58827e+05 6.12389e+02 -1.43038e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62361e+04 -8.68018e+04 1.63552e+06 3.01008e+02 4.95399e+01 Constr. rmsd 3.01770e-06 DD step 45294999 vol min/aver 0.308 load imb.: force 10.8% pme mesh/force 1.079 Step Time 45295000 90590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63222e+03 2.39566e+04 1.79054e+04 2.06000e+02 3.42916e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62445e+04 -2.23296e+03 -2.58382e+05 6.60279e+02 -1.43581e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55607e+04 -8.80205e+04 1.63552e+06 2.97393e+02 -1.20705e+02 Constr. rmsd 3.08970e-06 DD step 45295999 vol min/aver 0.311 load imb.: force 9.5% pme mesh/force 1.101 Step Time 45296000 90592.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44135e+03 2.44702e+04 1.80432e+04 1.66760e+02 3.46412e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61416e+04 -2.56554e+03 -2.58483e+05 6.39864e+02 -1.43681e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53693e+04 -8.83119e+04 1.63536e+06 2.96368e+02 3.51027e+02 Constr. rmsd 3.06108e-06 DD step 45296999 vol min/aver 0.294 load imb.: force 10.2% pme mesh/force 1.086 Step Time 45297000 90594.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60291e+03 2.40381e+04 1.78536e+04 1.84538e+02 3.49612e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61927e+04 -2.73361e+03 -2.58799e+05 6.18820e+02 -1.44546e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49518e+04 -8.95939e+04 1.63541e+06 2.94134e+02 -5.48125e+02 Constr. rmsd 3.08831e-06 DD step 45297999 vol min/aver 0.283 load imb.: force 10.4% pme mesh/force 1.098 Step Time 45298000 90596.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37050e+03 2.42386e+04 1.77361e+04 1.90926e+02 3.44969e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60606e+04 -1.48851e+03 -2.59774e+05 6.49972e+02 -1.44566e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48780e+04 -8.96882e+04 1.63542e+06 2.93739e+02 -3.09709e+01 Constr. rmsd 3.13980e-06 DD step 45298999 vol min/aver 0.300 load imb.: force 14.6% pme mesh/force 1.057 Step Time 45299000 90598.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46314e+03 2.43167e+04 1.79714e+04 2.11396e+02 3.37685e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60988e+04 -1.81687e+03 -2.58774e+05 6.31033e+02 -1.43521e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54265e+04 -8.80948e+04 1.63547e+06 2.96675e+02 -1.92502e+02 Constr. rmsd 3.17138e-06 DD step 45299999 vol min/aver 0.285 load imb.: force 10.9% pme mesh/force 1.078 Step Time 45300000 90600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54557e+03 2.47099e+04 1.79787e+04 1.75565e+02 3.41240e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59690e+04 -1.58089e+03 -2.58828e+05 6.58308e+02 -1.42960e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55600e+04 -8.73997e+04 1.63560e+06 2.97389e+02 2.92899e+01 Constr. rmsd 3.08785e-06 DD step 45300999 vol min/aver 0.294 load imb.: force 10.6% pme mesh/force 1.058 Step Time 45301000 90602.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61285e+03 2.47442e+04 1.79520e+04 2.11890e+02 3.47559e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58889e+04 -2.57995e+03 -2.57238e+05 6.49180e+02 -1.42283e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.66126e+04 -8.56709e+04 1.63575e+06 3.03023e+02 2.17088e+02 Constr. rmsd 3.18228e-06 DD step 45301999 vol min/aver 0.311 load imb.: force 9.0% pme mesh/force 1.081 Step Time 45302000 90604.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38135e+03 2.43860e+04 1.79354e+04 1.68744e+02 3.41840e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59491e+04 -2.63470e+03 -2.57988e+05 6.33703e+02 -1.43750e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58801e+04 -8.78701e+04 1.63601e+06 2.99102e+02 -2.44502e+02 Constr. rmsd 2.94898e-06 DD step 45302999 vol min/aver 0.289 load imb.: force 9.4% pme mesh/force 1.060 Step Time 45303000 90606.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53266e+03 2.42892e+04 1.79269e+04 2.06561e+02 3.50110e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61402e+04 -2.11997e+03 -2.59263e+05 6.28471e+02 -1.44158e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55533e+04 -8.86048e+04 1.63614e+06 2.97353e+02 1.44524e+02 Constr. rmsd 2.85577e-06 DD step 45303999 vol min/aver 0.312 load imb.: force 12.7% pme mesh/force 1.035 Step Time 45304000 90608.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58746e+03 2.42844e+04 1.79329e+04 2.12306e+02 3.31165e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55639e+04 -2.27635e+03 -2.59153e+05 6.10038e+02 -1.44926e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50734e+04 -8.98529e+04 1.63614e+06 2.94784e+02 1.68315e+02 Constr. rmsd 2.99722e-06 DD step 45304999 vol min/aver 0.313 load imb.: force 10.7% pme mesh/force 1.056 Step Time 45305000 90610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40696e+03 2.44320e+04 1.78975e+04 1.87444e+02 3.45011e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61421e+04 -3.26642e+03 -2.58260e+05 6.31853e+02 -1.44378e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49424e+04 -8.94359e+04 1.63613e+06 2.94083e+02 1.56514e+02 Constr. rmsd 3.06536e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45305999 vol min/aver 0.324! load imb.: force 9.0% pme mesh/force 1.098 Step Time 45306000 90612.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37305e+03 2.45761e+04 1.77581e+04 1.79467e+02 3.42943e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61595e+04 -2.62537e+03 -2.58490e+05 6.00956e+02 -1.44038e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56278e+04 -8.84105e+04 1.63614e+06 2.97752e+02 6.29018e+01 Constr. rmsd 3.11096e-06 DD step 45306999 vol min/aver 0.328 load imb.: force 10.2% pme mesh/force 1.084 Step Time 45307000 90614.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38628e+03 2.42470e+04 1.77994e+04 2.04418e+02 3.27948e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58306e+04 -1.96682e+03 -2.59080e+05 6.04867e+02 -1.44695e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51367e+04 -8.95585e+04 1.63619e+06 2.95124e+02 5.33286e+02 Constr. rmsd 3.09913e-06 DD step 45307999 vol min/aver 0.309 load imb.: force 12.0% pme mesh/force 1.055 Step Time 45308000 90616.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68286e+03 2.39925e+04 1.79927e+04 2.15333e+02 3.31450e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60082e+04 -2.40294e+03 -2.58925e+05 6.62332e+02 -1.44460e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55455e+04 -8.89140e+04 1.63618e+06 2.97312e+02 -4.51333e+02 Constr. rmsd 3.02575e-06 DD step 45308999 vol min/aver 0.317 load imb.: force 10.1% pme mesh/force 1.042 Step Time 45309000 90618.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47050e+03 2.45627e+04 1.80287e+04 1.78201e+02 3.47496e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61835e+04 -1.90156e+03 -2.59064e+05 6.35813e+02 -1.43431e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54780e+04 -8.79527e+04 1.63613e+06 2.96950e+02 2.23699e+01 Constr. rmsd 2.88662e-06 DD step 45309999 vol min/aver 0.332 load imb.: force 10.7% pme mesh/force 1.095 Step Time 45310000 90620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69633e+03 2.40629e+04 1.78994e+04 1.82813e+02 3.40558e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63994e+04 -1.87384e+03 -2.59372e+05 5.91621e+02 -1.44008e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56744e+04 -8.83334e+04 1.63614e+06 2.98001e+02 -1.02344e+02 Constr. rmsd 3.17230e-06 DD step 45310999 vol min/aver 0.337 load imb.: force 9.3% pme mesh/force 1.107 Step Time 45311000 90622.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52237e+03 2.43393e+04 1.79717e+04 2.13358e+02 3.42501e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64392e+04 -1.32091e+03 -2.59839e+05 6.07904e+02 -1.43641e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53152e+04 -8.83254e+04 1.63616e+06 2.96079e+02 2.38673e+02 Constr. rmsd 2.96728e-06 DD step 45311999 vol min/aver 0.336 load imb.: force 8.3% pme mesh/force 1.088 Step Time 45312000 90624.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46628e+03 2.48197e+04 1.78081e+04 1.65461e+02 3.30018e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62298e+04 -1.87727e+03 -2.58610e+05 6.49270e+02 -1.43048e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55690e+04 -8.74791e+04 1.63625e+06 2.97437e+02 3.11596e+01 Constr. rmsd 2.97902e-06 DD step 45312999 vol min/aver 0.338 load imb.: force 10.4% pme mesh/force 1.106 Step Time 45313000 90626.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52761e+03 2.42202e+04 1.78817e+04 1.83499e+02 3.41814e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64769e+04 -1.81020e+03 -2.59568e+05 6.52742e+02 -1.44018e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56907e+04 -8.83268e+04 1.63629e+06 2.98089e+02 1.99389e+02 Constr. rmsd 3.09636e-06 DD step 45313999 vol min/aver 0.328 load imb.: force 11.7% pme mesh/force 1.076 Step Time 45314000 90628.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50992e+03 2.44673e+04 1.80182e+04 1.93696e+02 3.48402e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64044e+04 -2.51141e+03 -2.58670e+05 6.59705e+02 -1.43444e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55669e+04 -8.78775e+04 1.63644e+06 2.97426e+02 -5.04635e+01 Constr. rmsd 3.09511e-06 DD step 45314999 vol min/aver 0.326 load imb.: force 11.2% pme mesh/force 1.097 Step Time 45315000 90630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58327e+03 2.44091e+04 1.78517e+04 2.09402e+02 3.35807e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64156e+04 -1.54017e+03 -2.60242e+05 5.98380e+02 -1.44356e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55372e+04 -8.88191e+04 1.63627e+06 2.97267e+02 -1.20024e+02 Constr. rmsd 3.01540e-06 DD step 45315999 vol min/aver 0.360 load imb.: force 10.2% pme mesh/force 1.128 Step Time 45316000 90632.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45101e+03 2.45425e+04 1.77443e+04 1.86584e+02 3.42527e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61951e+04 -2.30135e+03 -2.58860e+05 6.52842e+02 -1.43964e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56006e+04 -8.83632e+04 1.63635e+06 2.97607e+02 -3.10579e+02 Constr. rmsd 2.92248e-06 DD step 45316999 vol min/aver 0.342 load imb.: force 10.3% pme mesh/force 1.092 Step Time 45317000 90634.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57230e+03 2.42186e+04 1.80296e+04 2.03451e+02 3.44150e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63100e+04 -1.69090e+03 -2.59277e+05 6.30627e+02 -1.43562e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52618e+04 -8.82997e+04 1.63642e+06 2.95793e+02 4.77070e+02 Constr. rmsd 3.09568e-06 DD step 45317999 vol min/aver 0.350 load imb.: force 9.9% pme mesh/force 1.071 Step Time 45318000 90636.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43437e+03 2.42885e+04 1.78619e+04 1.74963e+02 3.47835e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63876e+04 -2.04043e+03 -2.59312e+05 6.43716e+02 -1.44083e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52283e+04 -8.88552e+04 1.63640e+06 2.95613e+02 -5.71816e+01 Constr. rmsd 3.05173e-06 DD step 45318999 vol min/aver 0.357 load imb.: force 11.6% pme mesh/force 1.088 Step Time 45319000 90638.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43079e+03 2.40317e+04 1.79514e+04 1.90779e+02 3.55283e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63649e+04 -2.06959e+03 -2.59520e+05 5.93617e+02 -1.44473e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47930e+04 -8.96804e+04 1.63648e+06 2.93284e+02 1.20525e+02 Constr. rmsd 2.85154e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45319999 vol min/aver 0.346! load imb.: force 11.9% pme mesh/force 1.077 Step Time 45320000 90640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62282e+03 2.42748e+04 1.78100e+04 1.66048e+02 3.48268e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63136e+04 -2.46436e+03 -2.59178e+05 6.65850e+02 -1.44306e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49867e+04 -8.93198e+04 1.63653e+06 2.94321e+02 -1.01555e+02 Constr. rmsd 2.96747e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45320999 vol min/aver 0.351! load imb.: force 7.5% pme mesh/force 1.080 Step Time 45321000 90642.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34732e+03 2.42672e+04 1.79611e+04 1.81428e+02 3.43805e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63614e+04 -2.23045e+03 -2.59562e+05 5.91561e+02 -1.44644e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53063e+04 -8.93375e+04 1.63663e+06 2.96031e+02 -5.79738e+01 Constr. rmsd 3.08074e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45321999 vol min/aver 0.344! load imb.: force 10.5% pme mesh/force 1.097 Step Time 45322000 90644.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42991e+03 2.44808e+04 1.78914e+04 1.94543e+02 3.43207e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63582e+04 -2.33533e+03 -2.58700e+05 6.11396e+02 -1.43637e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61299e+04 -8.75067e+04 1.63663e+06 3.00439e+02 -1.87851e+02 Constr. rmsd 3.11979e-06 DD step 45322999 vol min/aver 0.343 load imb.: force 12.9% pme mesh/force 1.107 Step Time 45323000 90646.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56632e+03 2.46004e+04 1.79745e+04 2.15788e+02 3.45544e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64539e+04 -2.11396e+03 -2.59038e+05 6.18380e+02 -1.43267e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60175e+04 -8.72499e+04 1.63678e+06 2.99838e+02 -3.26967e+01 Constr. rmsd 3.03388e-06 DD step 45323999 vol min/aver 0.337 load imb.: force 11.3% pme mesh/force 1.083 Step Time 45324000 90648.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49753e+03 2.42032e+04 1.79664e+04 1.98857e+02 3.38758e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63730e+04 -2.37465e+03 -2.59326e+05 6.52464e+02 -1.44422e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52675e+04 -8.91541e+04 1.63685e+06 2.95823e+02 -2.50086e+02 Constr. rmsd 2.87972e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45324999 vol min/aver 0.343! load imb.: force 9.1% pme mesh/force 1.117 Step Time 45325000 90650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43635e+03 2.43687e+04 1.78305e+04 2.15797e+02 3.40508e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63804e+04 -1.82124e+03 -2.59827e+05 6.26542e+02 -1.44385e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53896e+04 -8.89953e+04 1.63680e+06 2.96477e+02 8.87414e+01 Constr. rmsd 3.09357e-06 DD step 45325999 vol min/aver 0.307 load imb.: force 13.0% pme mesh/force 1.072 Step Time 45326000 90652.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55042e+03 2.43428e+04 1.78203e+04 1.52529e+02 3.51283e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63529e+04 -2.43525e+03 -2.59305e+05 6.15172e+02 -1.44393e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53321e+04 -8.90607e+04 1.63690e+06 2.96169e+02 6.18276e+00 Constr. rmsd 3.03920e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 45326999 vol min/aver 0.299! load imb.: force 20.3% pme mesh/force 0.988 Step Time 45327000 90654.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56286e+03 2.51044e+04 1.79157e+04 1.98720e+02 3.33328e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61925e+04 -2.36604e+03 -2.58670e+05 6.03899e+02 -1.43125e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48267e+04 -8.82979e+04 1.63697e+06 2.93464e+02 -3.28430e+02 Constr. rmsd 2.94838e-06 DD step 45327999 vol min/aver 0.309 load imb.: force 8.6% pme mesh/force 1.115 Step Time 45328000 90656.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26168e+03 2.43098e+04 1.78748e+04 1.69289e+02 3.43013e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63933e+04 -1.62907e+03 -2.59635e+05 6.16516e+02 -1.44209e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58508e+04 -8.83580e+04 1.63680e+06 2.98946e+02 6.11266e+02 Constr. rmsd 2.97113e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45328999 vol min/aver 0.310! load imb.: force 14.0% pme mesh/force 1.074 Step Time 45329000 90658.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38915e+03 2.45504e+04 1.79402e+04 1.30333e+02 3.32346e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63285e+04 -2.10766e+03 -2.58604e+05 6.57981e+02 -1.43392e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53351e+04 -8.80568e+04 1.63694e+06 2.96185e+02 1.09154e+02 Constr. rmsd 2.89583e-06 DD step 45329999 vol min/aver 0.297 load imb.: force 9.6% pme mesh/force 1.107 Step Time 45330000 90660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42814e+03 2.43593e+04 1.78022e+04 2.06058e+02 3.43146e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66706e+04 -2.27837e+03 -2.59500e+05 6.32505e+02 -1.44248e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60940e+04 -8.81538e+04 1.63691e+06 3.00247e+02 -4.78450e+01 Constr. rmsd 2.95010e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45330999 vol min/aver 0.304! load imb.: force 11.4% pme mesh/force 1.090 Step Time 45331000 90662.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40041e+03 2.41751e+04 1.77493e+04 2.00933e+02 3.40575e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64454e+04 -2.23530e+03 -2.59494e+05 5.96554e+02 -1.44756e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56105e+04 -8.91457e+04 1.63697e+06 2.97659e+02 1.87301e+01 Constr. rmsd 2.96494e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45331999 vol min/aver 0.289! load imb.: force 9.6% pme mesh/force 1.077 Step Time 45332000 90664.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58461e+03 2.44958e+04 1.79118e+04 2.15068e+02 3.51589e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62164e+04 -2.42537e+03 -2.59374e+05 6.08379e+02 -1.44251e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47353e+04 -8.95157e+04 1.63708e+06 2.92975e+02 5.86368e+01 Constr. rmsd 2.81530e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45332999 vol min/aver 0.287! load imb.: force 9.7% pme mesh/force 1.077 Step Time 45333000 90666.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43075e+03 2.40910e+04 1.78189e+04 2.31958e+02 3.51186e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63972e+04 -1.81688e+03 -2.60156e+05 6.58701e+02 -1.44833e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51486e+04 -8.96839e+04 1.63717e+06 2.95187e+02 5.12206e+01 Constr. rmsd 3.19697e-06 DD step 45333999 vol min/aver 0.313 load imb.: force 10.6% pme mesh/force 1.045 Step Time 45334000 90668.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55733e+03 2.42553e+04 1.78095e+04 1.83471e+02 3.51996e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64457e+04 -2.43073e+03 -2.58737e+05 6.52728e+02 -1.43744e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51315e+04 -8.86120e+04 1.63719e+06 2.95095e+02 9.40100e+01 Constr. rmsd 2.98737e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45334999 vol min/aver 0.328! load imb.: force 10.6% pme mesh/force 1.121 Step Time 45335000 90670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45496e+03 2.42033e+04 1.79075e+04 1.70638e+02 3.51872e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65402e+04 -2.98948e+03 -2.58033e+05 6.22185e+02 -1.43605e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55530e+04 -8.80523e+04 1.63713e+06 2.97352e+02 1.26359e+02 Constr. rmsd 2.94785e-06 DD step 45335999 vol min/aver 0.324 load imb.: force 13.0% pme mesh/force 1.102 Step Time 45336000 90672.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53485e+03 2.44260e+04 1.77258e+04 1.84777e+02 3.26758e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63871e+04 -1.87114e+03 -2.59880e+05 6.88415e+02 -1.44537e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52592e+04 -8.92778e+04 1.63717e+06 2.95779e+02 -6.31320e+02 Constr. rmsd 2.96592e-06 DD step 45336999 vol min/aver 0.338 load imb.: force 9.7% pme mesh/force 1.105 Step Time 45337000 90674.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34044e+03 2.42891e+04 1.77536e+04 1.84131e+02 3.38702e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64988e+04 -1.69782e+03 -2.60154e+05 5.88831e+02 -1.44810e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50488e+04 -8.97609e+04 1.63727e+06 2.94653e+02 -5.22603e+01 Constr. rmsd 3.08985e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 45337999 vol min/aver 0.338! load imb.: force 11.7% pme mesh/force 1.074 Step Time 45338000 90676.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45006e+03 2.46086e+04 1.78354e+04 1.57765e+02 3.37645e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64518e+04 -2.30480e+03 -2.59806e+05 6.32807e+02 -1.44598e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54718e+04 -8.91264e+04 1.63737e+06 2.96917e+02 -1.61096e+02 Constr. rmsd 3.04194e-06 DD step 45338999 vol min/aver 0.332 load imb.: force 11.0% pme mesh/force 1.048 Step Time 45339000 90678.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35127e+03 2.42634e+04 1.79299e+04 1.81868e+02 3.39198e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63500e+04 -1.19647e+03 -2.60402e+05 6.17349e+02 -1.44513e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52342e+04 -8.92788e+04 1.63751e+06 2.95645e+02 3.56487e+02 Constr. rmsd 2.94019e-06 DD step 45339999 vol min/aver 0.363 load imb.: force 9.7% pme mesh/force 1.088 Step Time 45340000 90680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49831e+03 2.41352e+04 1.79494e+04 1.75496e+02 3.45356e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64587e+04 -1.29148e+03 -2.60545e+05 6.08741e+02 -1.44557e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56783e+04 -8.88790e+04 1.63748e+06 2.98022e+02 -8.16610e+01 Constr. rmsd 3.20279e-06 DD step 45340999 vol min/aver 0.352 load imb.: force 12.8% pme mesh/force 1.050 Step Time 45341000 90682.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55636e+03 2.42407e+04 1.79294e+04 1.93879e+02 3.36576e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64371e+04 -2.97486e+03 -2.58223e+05 6.12414e+02 -1.43862e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53046e+04 -8.85573e+04 1.63734e+06 2.96022e+02 -8.81734e+02 Constr. rmsd 3.06903e-06 DD step 45341999 vol min/aver 0.342 load imb.: force 13.7% pme mesh/force 1.125 Step Time 45342000 90684.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54633e+03 2.41807e+04 1.78076e+04 1.74900e+02 3.34762e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67100e+04 -1.97886e+03 -2.60074e+05 6.43022e+02 -1.44643e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54366e+04 -8.92064e+04 1.63758e+06 2.96729e+02 -2.55155e+02 Constr. rmsd 3.14280e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 45342999 vol min/aver 0.329! load imb.: force 13.8% pme mesh/force 1.108 Step Time 45343000 90686.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56716e+03 2.41336e+04 1.78020e+04 1.81867e+02 3.36166e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67682e+04 -2.55249e+03 -2.59388e+05 6.28581e+02 -1.44498e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46939e+04 -8.98037e+04 1.63760e+06 2.92753e+02 1.16067e+02 Constr. rmsd 3.07939e-06 DD step 45343999 vol min/aver 0.350 load imb.: force 12.2% pme mesh/force 1.106 Step Time 45344000 90688.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38998e+03 2.39545e+04 1.78941e+04 1.78758e+02 3.32438e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64345e+04 -2.03745e+03 -2.60265e+05 5.83039e+02 -1.45543e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47514e+04 -9.07917e+04 1.63767e+06 2.93061e+02 -3.44490e+02 Constr. rmsd 2.94677e-06 DD step 45344999 vol min/aver 0.339 load imb.: force 12.5% pme mesh/force 1.094 Step Time 45345000 90690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50063e+03 2.41149e+04 1.76503e+04 1.83962e+02 3.37761e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64570e+04 -2.05576e+03 -2.59144e+05 6.24109e+02 -1.44291e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53242e+04 -8.89671e+04 1.63768e+06 2.96127e+02 3.48128e+02 Constr. rmsd 3.02505e-06 DD step 45345999 vol min/aver 0.327 load imb.: force 13.6% pme mesh/force 1.092 Step Time 45346000 90692.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55488e+03 2.44063e+04 1.78312e+04 1.87023e+02 3.35464e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63591e+04 -1.61359e+03 -2.59995e+05 6.05842e+02 -1.44309e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50758e+04 -8.92333e+04 1.63762e+06 2.94797e+02 3.07209e+02 Constr. rmsd 2.96094e-06 DD step 45346999 vol min/aver 0.335 load imb.: force 11.0% pme mesh/force 1.129 Step Time 45347000 90694.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44971e+03 2.47052e+04 1.80046e+04 1.80241e+02 3.35814e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61932e+04 -1.59713e+03 -2.60001e+05 6.24639e+02 -1.44082e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48807e+04 -8.92017e+04 1.63778e+06 2.93753e+02 8.15535e+01 Constr. rmsd 2.91468e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 45347999 vol min/aver 0.350! load imb.: force 7.8% pme mesh/force 1.132 Step Time 45348000 90696.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59928e+03 2.38586e+04 1.79291e+04 2.26866e+02 3.31382e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61998e+04 -2.00929e+03 -2.60004e+05 5.75156e+02 -1.45311e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48214e+04 -9.04894e+04 1.63764e+06 2.93436e+02 -3.91305e+02 Constr. rmsd 3.08122e-06 DD step 45348999 vol min/aver 0.343 load imb.: force 13.4% pme mesh/force 1.103 Step Time 45349000 90698.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63462e+03 2.45337e+04 1.79134e+04 1.78061e+02 3.32559e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62496e+04 -2.52577e+03 -2.58606e+05 6.04626e+02 -1.43692e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56349e+04 -8.80570e+04 1.63779e+06 2.97790e+02 -2.56854e+02 Constr. rmsd 3.03031e-06 DD step 45349999 vol min/aver 0.340 load imb.: force 8.8% pme mesh/force 1.117 Step Time 45350000 90700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43825e+03 2.39292e+04 1.78979e+04 1.78245e+02 3.39722e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63094e+04 -2.06060e+03 -2.58869e+05 5.88218e+02 -1.44191e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59717e+04 -8.82195e+04 1.63762e+06 2.99592e+02 -4.73984e+01 Constr. rmsd 3.04795e-06 DD step 45350999 vol min/aver 0.327 load imb.: force 9.2% pme mesh/force 1.095 Step Time 45351000 90702.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37863e+03 2.46554e+04 1.79827e+04 1.66811e+02 3.40041e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62590e+04 -1.77489e+03 -2.59715e+05 5.86530e+02 -1.44061e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55688e+04 -8.84919e+04 1.63785e+06 2.97436e+02 -1.97465e+02 Constr. rmsd 3.01251e-06 DD step 45351999 vol min/aver 0.322 load imb.: force 9.4% pme mesh/force 1.101 Step Time 45352000 90704.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32362e+03 2.44041e+04 1.78132e+04 1.65897e+02 3.44039e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62546e+04 -2.03415e+03 -2.59876e+05 6.04855e+02 -1.44904e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58085e+04 -8.90954e+04 1.63791e+06 2.98719e+02 3.24616e+02 Constr. rmsd 2.97110e-06 DD step 45352999 vol min/aver 0.344 load imb.: force 9.4% pme mesh/force 1.102 Step Time 45353000 90706.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41620e+03 2.39915e+04 1.77936e+04 1.84216e+02 3.45282e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65016e+04 -1.96471e+03 -2.59678e+05 6.59859e+02 -1.44643e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51383e+04 -8.95046e+04 1.63788e+06 2.95132e+02 3.33619e+02 Constr. rmsd 3.01212e-06 DD step 45353999 vol min/aver 0.330 load imb.: force 11.6% pme mesh/force 1.098 Step Time 45354000 90708.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48935e+03 2.47766e+04 1.78668e+04 1.74531e+02 3.35688e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64835e+04 -1.64477e+03 -2.59533e+05 6.39709e+02 -1.43390e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60350e+04 -8.73552e+04 1.63782e+06 2.99932e+02 2.52542e+02 Constr. rmsd 3.09066e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45354999 vol min/aver 0.328! load imb.: force 9.5% pme mesh/force 1.124 Step Time 45355000 90710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66485e+03 2.46899e+04 1.79443e+04 1.74983e+02 3.42051e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65164e+04 -2.75955e+03 -2.58073e+05 6.22300e+02 -1.42799e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.66088e+04 -8.61901e+04 1.63785e+06 3.03003e+02 -2.00512e+02 Constr. rmsd 3.21709e-06 DD step 45355999 vol min/aver 0.334 load imb.: force 11.7% pme mesh/force 1.094 Step Time 45356000 90712.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57588e+03 2.45212e+04 1.80724e+04 1.78496e+02 3.41625e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64040e+04 -1.76884e+03 -2.58858e+05 6.19139e+02 -1.42840e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57357e+04 -8.71038e+04 1.63774e+06 2.98330e+02 4.07273e+02 Constr. rmsd 3.07075e-06 DD step 45356999 vol min/aver 0.339 load imb.: force 11.5% pme mesh/force 1.110 Step Time 45357000 90714.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50524e+03 2.45903e+04 1.80892e+04 1.74192e+02 3.40896e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63243e+04 -1.96902e+03 -2.58205e+05 6.51755e+02 -1.42430e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52238e+04 -8.72060e+04 1.63785e+06 2.95590e+02 3.35753e+02 Constr. rmsd 2.99868e-06 DD step 45357999 vol min/aver 0.361 load imb.: force 9.7% pme mesh/force 1.105 Step Time 45358000 90716.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65312e+03 2.45525e+04 1.79976e+04 1.66748e+02 3.43416e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63058e+04 -2.15390e+03 -2.58604e+05 6.51371e+02 -1.42996e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53001e+04 -8.76963e+04 1.63787e+06 2.95998e+02 1.13308e+02 Constr. rmsd 2.98589e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45358999 vol min/aver 0.334! load imb.: force 9.0% pme mesh/force 1.120 Step Time 45359000 90718.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49464e+03 2.46310e+04 1.78959e+04 1.67908e+02 3.43603e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62773e+04 -1.36636e+03 -2.59451e+05 6.28388e+02 -1.43286e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59326e+04 -8.73539e+04 1.63794e+06 2.99383e+02 -4.09541e+02 Constr. rmsd 3.01153e-06 DD step 45359999 vol min/aver 0.339 load imb.: force 13.8% pme mesh/force 1.096 Step Time 45360000 90720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56696e+03 2.47191e+04 1.80723e+04 1.83826e+02 3.43938e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64303e+04 -1.38877e+03 -2.59486e+05 6.16158e+02 -1.42847e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63152e+04 -8.65316e+04 1.63800e+06 3.01432e+02 3.06267e+02 Constr. rmsd 3.00082e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45360999 vol min/aver 0.333! load imb.: force 11.1% pme mesh/force 1.103 Step Time 45361000 90722.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41169e+03 2.42155e+04 1.78767e+04 2.18832e+02 3.40071e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62716e+04 -2.44002e+03 -2.58183e+05 6.57616e+02 -1.43570e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55126e+04 -8.80574e+04 1.63806e+06 2.97136e+02 -4.57555e+01 Constr. rmsd 2.92408e-06 DD step 45361999 vol min/aver 0.359 load imb.: force 9.2% pme mesh/force 1.131 Step Time 45362000 90724.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50265e+03 2.44714e+04 1.77649e+04 2.05643e+02 3.40177e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65281e+04 -2.54782e+03 -2.58964e+05 5.97008e+02 -1.44040e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47013e+04 -8.93386e+04 1.63820e+06 2.92793e+02 -1.39882e+02 Constr. rmsd 2.91592e-06 DD step 45362999 vol min/aver 0.341 load imb.: force 17.1% pme mesh/force 1.071 Step Time 45363000 90726.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33477e+03 2.39915e+04 1.79458e+04 1.75825e+02 3.33400e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63191e+04 -2.31125e+03 -2.58861e+05 6.32750e+02 -1.44439e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53853e+04 -8.90534e+04 1.63805e+06 2.96454e+02 -7.68712e+02 Constr. rmsd 3.00420e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 45363999 vol min/aver 0.333! load imb.: force 8.8% pme mesh/force 1.168 Step Time 45364000 90728.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59548e+03 2.44509e+04 1.78052e+04 2.01752e+02 3.41753e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64789e+04 -2.70159e+03 -2.58946e+05 6.24035e+02 -1.44073e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42190e+04 -8.98544e+04 1.63822e+06 2.90211e+02 -2.03353e+02 Constr. rmsd 2.90494e-06 DD step 45364999 vol min/aver 0.318 load imb.: force 9.7% pme mesh/force 1.147 Step Time 45365000 90730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49634e+03 2.39625e+04 1.76468e+04 1.67227e+02 3.41865e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63936e+04 -1.77272e+03 -2.59673e+05 5.97428e+02 -1.44763e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49186e+04 -8.98447e+04 1.63819e+06 2.93956e+02 8.07366e+01 Constr. rmsd 2.88459e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45365999 vol min/aver 0.336! load imb.: force 13.4% pme mesh/force 1.082 Step Time 45366000 90732.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51690e+03 2.45895e+04 1.76797e+04 1.83183e+02 3.35243e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61266e+04 -2.17404e+03 -2.59148e+05 6.44919e+02 -1.44229e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53379e+04 -8.88914e+04 1.63837e+06 2.96200e+02 -2.19053e+02 Constr. rmsd 3.05856e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 45366999 vol min/aver 0.336! load imb.: force 9.6% pme mesh/force 1.105 Step Time 45367000 90734.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40697e+03 2.45109e+04 1.76853e+04 1.55462e+02 3.29736e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63913e+04 -1.38407e+03 -2.59884e+05 6.30569e+02 -1.44190e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49381e+04 -8.92518e+04 1.63823e+06 2.94060e+02 5.45610e+02 Constr. rmsd 2.94140e-06 DD step 45367999 vol min/aver 0.337 load imb.: force 9.6% pme mesh/force 1.122 Step Time 45368000 90736.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51412e+03 2.45928e+04 1.77053e+04 1.70600e+02 3.36234e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63063e+04 -1.77050e+03 -2.59733e+05 6.08423e+02 -1.44244e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46011e+04 -8.96429e+04 1.63822e+06 2.92256e+02 -1.86274e+02 Constr. rmsd 2.82054e-06 DD step 45368999 vol min/aver 0.353 load imb.: force 12.5% pme mesh/force 1.108 Step Time 45369000 90738.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63812e+03 2.43563e+04 1.77330e+04 1.74908e+02 3.48511e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64659e+04 -1.97836e+03 -2.58059e+05 6.06917e+02 -1.42577e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51543e+04 -8.74226e+04 1.63811e+06 2.95217e+02 -2.76878e+02 Constr. rmsd 2.99472e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45369999 vol min/aver 0.353! load imb.: force 11.4% pme mesh/force 1.116 Step Time 45370000 90740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48268e+03 2.43676e+04 1.77808e+04 1.63021e+02 3.43783e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63986e+04 -1.96640e+03 -2.59104e+05 6.24706e+02 -1.43815e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54252e+04 -8.83899e+04 1.63822e+06 2.96668e+02 2.60264e+02 Constr. rmsd 3.07648e-06 DD step 45370999 vol min/aver 0.347 load imb.: force 9.5% pme mesh/force 1.111 Step Time 45371000 90742.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51278e+03 2.42907e+04 1.78509e+04 1.98004e+02 3.47942e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63214e+04 -1.31455e+03 -2.59720e+05 5.99905e+02 -1.43781e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53129e+04 -8.84683e+04 1.63824e+06 2.96067e+02 -6.39568e+01 Constr. rmsd 3.04172e-06 DD step 45371999 vol min/aver 0.350 load imb.: force 12.2% pme mesh/force 1.097 Step Time 45372000 90744.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45391e+03 2.42710e+04 1.77740e+04 1.67357e+02 3.46074e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65365e+04 -1.45769e+03 -2.59539e+05 6.09143e+02 -1.43724e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59426e+04 -8.77816e+04 1.63821e+06 2.99437e+02 -3.45033e+02 Constr. rmsd 3.01113e-06 DD step 45372999 vol min/aver 0.335 load imb.: force 9.7% pme mesh/force 1.142 Step Time 45373000 90746.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59280e+03 2.41662e+04 1.78685e+04 1.72860e+02 3.39130e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62693e+04 -2.14605e+03 -2.58474e+05 5.98036e+02 -1.43561e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56997e+04 -8.78617e+04 1.63817e+06 2.98137e+02 -7.50608e+00 Constr. rmsd 2.98011e-06 DD step 45373999 vol min/aver 0.362 load imb.: force 8.5% pme mesh/force 1.116 Step Time 45374000 90748.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42269e+03 2.44318e+04 1.77747e+04 1.87776e+02 3.40242e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62899e+04 -1.86293e+03 -2.58645e+05 6.17683e+02 -1.43381e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55935e+04 -8.77877e+04 1.63835e+06 2.97568e+02 2.67903e+02 Constr. rmsd 3.09307e-06 DD step 45374999 vol min/aver 0.353 load imb.: force 9.7% pme mesh/force 1.122 Step Time 45375000 90750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51392e+03 2.45635e+04 1.80531e+04 1.64309e+02 3.45743e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62786e+04 -2.00374e+03 -2.58452e+05 6.37684e+02 -1.42788e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51492e+04 -8.76385e+04 1.63854e+06 2.95190e+02 3.27802e+02 Constr. rmsd 2.91714e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45375999 vol min/aver 0.357! load imb.: force 7.9% pme mesh/force 1.108 Step Time 45376000 90752.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59837e+03 2.41139e+04 1.78848e+04 1.93686e+02 3.36688e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58697e+04 -1.83619e+03 -2.59021e+05 6.56096e+02 -1.44174e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58250e+04 -8.83491e+04 1.63868e+06 2.98807e+02 1.90760e+02 Constr. rmsd 2.99511e-06 DD step 45376999 vol min/aver 0.351 load imb.: force 9.1% pme mesh/force 1.060 Step Time 45377000 90754.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39330e+03 2.43756e+04 1.80692e+04 1.84341e+02 3.40841e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61370e+04 -2.70024e+03 -2.58525e+05 6.24446e+02 -1.44033e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56692e+04 -8.83642e+04 1.63870e+06 2.97974e+02 6.08324e+01 Constr. rmsd 2.99249e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45377999 vol min/aver 0.363! load imb.: force 12.7% pme mesh/force 1.128 Step Time 45378000 90756.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46941e+03 2.39916e+04 1.76715e+04 2.06629e+02 3.44531e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65284e+04 -2.07658e+03 -2.59820e+05 6.25396e+02 -1.44958e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52426e+04 -8.97153e+04 1.63875e+06 2.95690e+02 -9.16146e+01 Constr. rmsd 3.01151e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45378999 vol min/aver 0.366! load imb.: force 9.5% pme mesh/force 1.081 Step Time 45379000 90758.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51787e+03 2.43005e+04 1.79738e+04 2.27692e+02 3.41867e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61866e+04 -2.63458e+03 -2.58892e+05 6.52978e+02 -1.44249e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57349e+04 -8.85137e+04 1.63876e+06 2.98325e+02 -3.16767e+02 Constr. rmsd 2.96417e-06 DD step 45379999 vol min/aver 0.356 load imb.: force 10.8% pme mesh/force 1.108 Step Time 45380000 90760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44349e+03 2.45786e+04 1.80752e+04 1.85787e+02 3.55568e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64052e+04 -1.50968e+03 -2.59654e+05 5.86650e+02 -1.43333e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52664e+04 -8.80665e+04 1.63880e+06 2.95818e+02 1.84718e+02 Constr. rmsd 2.98287e-06 DD step 45380999 vol min/aver 0.368 load imb.: force 10.6% pme mesh/force 1.070 Step Time 45381000 90762.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43620e+03 2.40309e+04 1.78514e+04 1.55706e+02 3.38848e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63942e+04 -2.46571e+03 -2.59308e+05 6.28240e+02 -1.44889e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62378e+04 -8.86508e+04 1.63883e+06 3.01017e+02 -4.62408e+02 Constr. rmsd 3.05563e-06 DD step 45381999 vol min/aver 0.375 load imb.: force 11.7% pme mesh/force 1.061 Step Time 45382000 90764.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46211e+03 2.42848e+04 1.80287e+04 1.66226e+02 3.42954e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63349e+04 -1.66146e+03 -2.59795e+05 6.30137e+02 -1.44120e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48082e+04 -8.93117e+04 1.63883e+06 2.93365e+02 -3.37825e+02 Constr. rmsd 3.04669e-06 DD step 45382999 vol min/aver 0.353 load imb.: force 8.9% pme mesh/force 1.082 Step Time 45383000 90766.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44200e+03 2.41532e+04 1.78317e+04 1.82700e+02 3.33682e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62113e+04 -1.73805e+03 -2.60523e+05 6.07450e+02 -1.45496e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50012e+04 -9.04945e+04 1.63898e+06 2.94398e+02 -1.88844e+02 Constr. rmsd 3.01309e-06 DD step 45383999 vol min/aver 0.363 load imb.: force 10.8% pme mesh/force 1.091 Step Time 45384000 90768.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50848e+03 2.41593e+04 1.79859e+04 1.98548e+02 3.37633e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63663e+04 -2.12462e+03 -2.59668e+05 6.37011e+02 -1.44561e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43779e+04 -9.01833e+04 1.63902e+06 2.91062e+02 -1.36785e+02 Constr. rmsd 2.91551e-06 DD step 45384999 vol min/aver 0.365 load imb.: force 11.6% pme mesh/force 1.075 Step Time 45385000 90770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57961e+03 2.45238e+04 1.79124e+04 1.99500e+02 3.43351e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61263e+04 -7.86363e+02 -2.59902e+05 6.22565e+02 -1.43290e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46077e+04 -8.86828e+04 1.63893e+06 2.92292e+02 2.87730e+02 Constr. rmsd 2.95426e-06 DD step 45385999 vol min/aver 0.356 load imb.: force 11.4% pme mesh/force 1.026 Step Time 45386000 90772.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43168e+03 2.40101e+04 1.79926e+04 1.88638e+02 3.42399e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62027e+04 -1.79889e+03 -2.59416e+05 6.01286e+02 -1.44364e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54286e+04 -8.89356e+04 1.63883e+06 2.96686e+02 3.53212e+02 Constr. rmsd 3.08972e-06 DD step 45386999 vol min/aver 0.349 load imb.: force 8.2% pme mesh/force 1.080 Step Time 45387000 90774.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39079e+03 2.45242e+04 1.78117e+04 1.96342e+02 3.32531e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61948e+04 -1.82705e+03 -2.59570e+05 5.92609e+02 -1.44361e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50420e+04 -8.93193e+04 1.63899e+06 2.94617e+02 4.21763e+01 Constr. rmsd 2.83293e-06 DD step 45387999 vol min/aver 0.354 load imb.: force 9.7% pme mesh/force 1.082 Step Time 45388000 90776.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57163e+03 2.46652e+04 1.76610e+04 1.94826e+02 3.42292e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62778e+04 -1.29313e+03 -2.59813e+05 6.22384e+02 -1.43690e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55842e+04 -8.81060e+04 1.63905e+06 2.97519e+02 1.65705e+02 Constr. rmsd 3.08089e-06 DD step 45388999 vol min/aver 0.362 load imb.: force 11.7% pme mesh/force 1.091 Step Time 45389000 90778.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60190e+03 2.42027e+04 1.78386e+04 2.06385e+02 3.52670e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65016e+04 -2.09059e+03 -2.58688e+05 5.99447e+02 -1.43301e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55966e+04 -8.77046e+04 1.63917e+06 2.97585e+02 1.91169e+02 Constr. rmsd 2.97517e-06 DD step 45389999 vol min/aver 0.353 load imb.: force 9.5% pme mesh/force 1.097 Step Time 45390000 90780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61509e+03 2.42456e+04 1.78170e+04 1.98158e+02 3.48746e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66761e+04 -1.57564e+03 -2.59659e+05 6.12045e+02 -1.43583e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55780e+04 -8.80054e+04 1.63924e+06 2.97486e+02 -1.66035e+02 Constr. rmsd 3.05126e-06 DD step 45390999 vol min/aver 0.367 load imb.: force 10.9% pme mesh/force 1.094 Step Time 45391000 90782.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57183e+03 2.43829e+04 1.78977e+04 1.87724e+02 3.37135e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62546e+04 -1.57905e+03 -2.60009e+05 6.30811e+02 -1.44291e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52411e+04 -8.90500e+04 1.63924e+06 2.95682e+02 -3.07929e+02 Constr. rmsd 3.00227e-06 DD step 45391999 vol min/aver 0.367 load imb.: force 11.7% pme mesh/force 1.056 Step Time 45392000 90784.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66475e+03 2.43726e+04 1.77816e+04 2.13213e+02 3.55438e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65627e+04 -2.05407e+03 -2.59572e+05 6.36007e+02 -1.43840e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55137e+04 -8.83268e+04 1.63948e+06 2.97141e+02 -9.78524e+01 Constr. rmsd 2.96884e-06 DD step 45392999 vol min/aver 0.380 load imb.: force 9.4% pme mesh/force 1.065 Step Time 45393000 90786.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54048e+03 2.46085e+04 1.80045e+04 1.86477e+02 3.43977e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65147e+04 -1.44557e+03 -2.59449e+05 5.94285e+02 -1.43006e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50971e+04 -8.79084e+04 1.63946e+06 2.94912e+02 6.48093e+02 Constr. rmsd 3.00937e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45393999 vol min/aver 0.354! load imb.: force 10.9% pme mesh/force 1.056 Step Time 45394000 90788.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62601e+03 2.44972e+04 1.78822e+04 1.71119e+02 3.40377e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61655e+04 -1.87330e+03 -2.59490e+05 6.18088e+02 -1.43999e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54893e+04 -8.85100e+04 1.63951e+06 2.97011e+02 -1.34401e+02 Constr. rmsd 2.99658e-06 DD step 45394999 vol min/aver 0.355 load imb.: force 11.2% pme mesh/force 1.059 Step Time 45395000 90790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32662e+03 2.41038e+04 1.80682e+04 1.61464e+02 3.38730e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62777e+04 -1.62968e+03 -2.60372e+05 6.38572e+02 -1.45038e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57568e+04 -8.92813e+04 1.63954e+06 2.98443e+02 1.95627e+02 Constr. rmsd 3.00885e-06 DD step 45395999 vol min/aver 0.351 load imb.: force 10.1% pme mesh/force 1.056 Step Time 45396000 90792.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65975e+03 2.43645e+04 1.77154e+04 1.95661e+02 3.38762e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64169e+04 -1.99421e+03 -2.59926e+05 6.12507e+02 -1.44567e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50543e+04 -8.95130e+04 1.63969e+06 2.94682e+02 -4.27708e+02 Constr. rmsd 2.88246e-06 DD step 45396999 vol min/aver 0.368 load imb.: force 8.2% pme mesh/force 1.090 Step Time 45397000 90794.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48356e+03 2.44935e+04 1.78958e+04 1.83299e+02 3.47930e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63334e+04 -1.18514e+03 -2.60562e+05 5.77122e+02 -1.44301e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49696e+04 -8.93315e+04 1.63965e+06 2.94229e+02 5.91655e+02 Constr. rmsd 2.95564e-06 DD step 45397999 vol min/aver 0.362 load imb.: force 12.6% pme mesh/force 1.096 Step Time 45398000 90796.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59663e+03 2.48350e+04 1.78719e+04 2.23936e+02 3.37855e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62625e+04 -2.11280e+03 -2.59051e+05 6.61575e+02 -1.43334e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52969e+04 -8.80370e+04 1.63955e+06 2.95981e+02 1.07786e+02 Constr. rmsd 3.07742e-06 DD step 45398999 vol min/aver 0.366 load imb.: force 8.1% pme mesh/force 1.078 Step Time 45399000 90798.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49619e+03 2.48838e+04 1.78386e+04 1.68369e+02 3.38637e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59082e+04 -2.27318e+03 -2.58319e+05 5.99938e+02 -1.43310e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46970e+04 -8.86135e+04 1.63958e+06 2.92770e+02 -5.03221e+02 Constr. rmsd 3.00644e-06 DD step 45399999 vol min/aver 0.347 load imb.: force 8.4% pme mesh/force 1.077 Step Time 45400000 90800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63221e+03 2.45672e+04 1.79711e+04 1.63087e+02 3.52975e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62559e+04 -2.43471e+03 -2.58355e+05 6.24127e+02 -1.43046e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55278e+04 -8.75183e+04 1.63954e+06 2.97216e+02 6.48457e+01 Constr. rmsd 2.98418e-06 DD step 45400999 vol min/aver 0.350 load imb.: force 8.8% pme mesh/force 1.059 Step Time 45401000 90802.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52004e+03 2.45546e+04 1.79232e+04 1.76818e+02 3.31562e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62251e+04 -2.40352e+03 -2.58196e+05 6.21332e+02 -1.43263e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59305e+04 -8.73321e+04 1.63962e+06 2.99372e+02 6.43324e+01 Constr. rmsd 3.08033e-06 DD step 45401999 vol min/aver 0.347 load imb.: force 12.0% pme mesh/force 1.051 Step Time 45402000 90804.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67727e+03 2.43369e+04 1.79454e+04 1.94997e+02 3.33941e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63110e+04 -2.15002e+03 -2.58891e+05 5.88131e+02 -1.43648e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51987e+04 -8.84490e+04 1.63965e+06 2.95455e+02 -6.66735e+02 Constr. rmsd 2.99100e-06 DD step 45402999 vol min/aver 0.345 load imb.: force 8.2% pme mesh/force 1.085 Step Time 45403000 90806.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59132e+03 2.44440e+04 1.79419e+04 2.04472e+02 3.55631e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63457e+04 -2.13824e+03 -2.59398e+05 6.25402e+02 -1.43827e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62197e+04 -8.76075e+04 1.63969e+06 3.00920e+02 1.19225e+02 Constr. rmsd 3.06963e-06 DD step 45403999 vol min/aver 0.345 load imb.: force 10.3% pme mesh/force 1.049 Step Time 45404000 90808.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53729e+03 2.45345e+04 1.80014e+04 1.81553e+02 3.42974e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62075e+04 -1.67444e+03 -2.59561e+05 6.31171e+02 -1.43712e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53900e+04 -8.83223e+04 1.63975e+06 2.96479e+02 2.02497e+02 Constr. rmsd 3.00261e-06 DD step 45404999 vol min/aver 0.328 load imb.: force 10.5% pme mesh/force 1.045 Step Time 45405000 90810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65221e+03 2.45436e+04 1.80243e+04 2.03154e+02 3.49328e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62172e+04 -2.69042e+03 -2.58257e+05 6.41691e+02 -1.43172e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58998e+04 -8.72721e+04 1.63975e+06 2.99208e+02 -5.49361e+01 Constr. rmsd 2.90420e-06 DD step 45405999 vol min/aver 0.323 load imb.: force 14.7% pme mesh/force 1.055 Step Time 45406000 90812.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60774e+03 2.46044e+04 1.78667e+04 1.72459e+02 3.39691e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59571e+04 -1.68172e+03 -2.59788e+05 6.31993e+02 -1.44232e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59111e+04 -8.83214e+04 1.63982e+06 2.99268e+02 5.55292e+01 Constr. rmsd 2.99117e-06 DD step 45406999 vol min/aver 0.314 load imb.: force 11.1% pme mesh/force 1.064 Step Time 45407000 90814.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.79712e+03 2.47396e+04 1.79570e+04 1.78470e+02 3.42745e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59965e+04 -2.64117e+03 -2.58845e+05 6.72936e+02 -1.43717e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50895e+04 -8.86277e+04 1.63997e+06 2.94870e+02 -2.83296e+02 Constr. rmsd 3.01564e-06 DD step 45407999 vol min/aver 0.316 load imb.: force 9.7% pme mesh/force 1.070 Step Time 45408000 90816.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45616e+03 2.45185e+04 1.78759e+04 1.79353e+02 3.38312e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59988e+04 -2.22911e+03 -2.58944e+05 6.12207e+02 -1.44149e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54475e+04 -8.87016e+04 1.63993e+06 2.96787e+02 -1.10232e+02 Constr. rmsd 2.99981e-06 DD step 45408999 vol min/aver 0.295 load imb.: force 12.0% pme mesh/force 1.074 Step Time 45409000 90818.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68533e+03 2.43906e+04 1.78955e+04 2.12891e+02 3.40862e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61173e+04 -1.86385e+03 -2.59618e+05 6.35491e+02 -1.44136e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52129e+04 -8.89229e+04 1.63992e+06 2.95531e+02 -2.28835e+02 Constr. rmsd 3.10688e-06 DD step 45409999 vol min/aver 0.309 load imb.: force 11.6% pme mesh/force 1.050 Step Time 45410000 90820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55332e+03 2.45370e+04 1.80185e+04 1.76029e+02 3.43703e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59456e+04 -1.98953e+03 -2.59097e+05 6.02058e+02 -1.43817e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58401e+04 -8.79765e+04 1.63983e+06 2.98888e+02 7.90943e+01 Constr. rmsd 2.99074e-06 DD step 45410999 vol min/aver 0.322 load imb.: force 9.2% pme mesh/force 1.116 Step Time 45411000 90822.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52960e+03 2.41334e+04 1.80386e+04 1.79324e+02 3.50066e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59138e+04 -2.25097e+03 -2.58320e+05 5.94659e+02 -1.43681e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48290e+04 -8.88518e+04 1.63986e+06 2.93476e+02 2.67271e+02 Constr. rmsd 2.95394e-06 DD step 45411999 vol min/aver 0.332 load imb.: force 10.8% pme mesh/force 1.070 Step Time 45412000 90824.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42694e+03 2.42146e+04 1.79272e+04 1.52523e+02 3.39959e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60745e+04 -1.96378e+03 -2.59573e+05 6.51287e+02 -1.44690e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53305e+04 -8.93600e+04 1.63995e+06 2.96161e+02 -2.28758e+02 Constr. rmsd 3.00878e-06 DD step 45412999 vol min/aver 0.318 load imb.: force 10.6% pme mesh/force 1.057 Step Time 45413000 90826.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44742e+03 2.42112e+04 1.81182e+04 1.81295e+02 3.40800e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57411e+04 -2.12661e+03 -2.58591e+05 6.27076e+02 -1.43983e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51268e+04 -8.88563e+04 1.64010e+06 2.95071e+02 8.45875e+01 Constr. rmsd 2.95006e-06 DD step 45413999 vol min/aver 0.302 load imb.: force 10.7% pme mesh/force 1.061 Step Time 45414000 90828.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39476e+03 2.47336e+04 1.81368e+04 1.79763e+02 3.50088e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60182e+04 -2.85779e+03 -2.57642e+05 6.15244e+02 -1.42920e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57499e+04 -8.71704e+04 1.64022e+06 2.98406e+02 2.79476e+02 Constr. rmsd 3.09449e-06 DD step 45414999 vol min/aver 0.307 load imb.: force 7.4% pme mesh/force 1.075 Step Time 45415000 90830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34881e+03 2.42240e+04 1.79596e+04 2.10900e+02 3.48053e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62279e+04 -2.61745e+03 -2.58902e+05 6.23506e+02 -1.44444e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57070e+04 -8.87374e+04 1.64031e+06 2.98176e+02 1.13533e+02 Constr. rmsd 2.94056e-06 DD step 45415999 vol min/aver 0.299 load imb.: force 9.5% pme mesh/force 1.080 Step Time 45416000 90832.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61685e+03 2.41365e+04 1.80810e+04 1.58968e+02 3.48509e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61168e+04 -1.52604e+03 -2.59573e+05 6.41235e+02 -1.43863e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46549e+04 -8.92078e+04 1.64025e+06 2.92544e+02 -2.42545e+02 Constr. rmsd 3.02274e-06 DD step 45416999 vol min/aver 0.318 load imb.: force 10.9% pme mesh/force 1.053 Step Time 45417000 90834.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49257e+03 2.43539e+04 1.79804e+04 2.01597e+02 3.51987e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60400e+04 -2.19906e+03 -2.58676e+05 6.55705e+02 -1.43631e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44019e+04 -8.92293e+04 1.64031e+06 2.91190e+02 3.70336e+02 Constr. rmsd 2.98397e-06 DD step 45417999 vol min/aver 0.338 load imb.: force 10.3% pme mesh/force 1.072 Step Time 45418000 90836.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42677e+03 2.43329e+04 1.79576e+04 1.66381e+02 3.44259e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60545e+04 -2.64217e+03 -2.58961e+05 6.51690e+02 -1.44570e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54746e+04 -8.90956e+04 1.64037e+06 2.96932e+02 -1.47198e+02 Constr. rmsd 2.99667e-06 DD step 45418999 vol min/aver 0.356 load imb.: force 10.0% pme mesh/force 1.069 Step Time 45419000 90838.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49856e+03 2.43549e+04 1.80673e+04 1.90748e+02 3.51311e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60575e+04 -2.19778e+03 -2.58529e+05 5.92321e+02 -1.43453e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51936e+04 -8.82590e+04 1.64027e+06 2.95428e+02 2.47867e+02 Constr. rmsd 2.92796e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45419999 vol min/aver 0.369! load imb.: force 8.2% pme mesh/force 1.055 Step Time 45420000 90840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45929e+03 2.45293e+04 1.78877e+04 2.10537e+02 3.28925e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59812e+04 -1.70107e+03 -2.59187e+05 6.25207e+02 -1.43906e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56941e+04 -8.82118e+04 1.64033e+06 2.98107e+02 4.62336e+02 Constr. rmsd 2.94101e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45420999 vol min/aver 0.363! load imb.: force 8.4% pme mesh/force 1.071 Step Time 45421000 90842.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44698e+03 2.43187e+04 1.79123e+04 1.63455e+02 3.47983e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60930e+04 -2.09079e+03 -2.59358e+05 6.36228e+02 -1.44399e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56026e+04 -8.87961e+04 1.64044e+06 2.97617e+02 -4.22949e+02 Constr. rmsd 3.05825e-06 DD step 45421999 vol min/aver 0.375 load imb.: force 8.9% pme mesh/force 1.104 Step Time 45422000 90844.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54507e+03 2.45255e+04 1.79379e+04 2.18871e+02 3.27859e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58122e+04 -2.35185e+03 -2.58528e+05 5.94674e+02 -1.43967e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47588e+04 -8.92078e+04 1.64050e+06 2.93101e+02 -6.76727e+02 Constr. rmsd 2.95000e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 45422999 vol min/aver 0.364! load imb.: force 9.9% pme mesh/force 1.075 Step Time 45423000 90846.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60813e+03 2.46128e+04 1.80119e+04 1.77372e+02 3.31940e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60856e+04 -1.82303e+03 -2.59252e+05 6.24678e+02 -1.43635e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50493e+04 -8.85861e+04 1.64057e+06 2.94655e+02 -4.30199e+02 Constr. rmsd 3.09762e-06 DD step 45423999 vol min/aver 0.354 load imb.: force 7.6% pme mesh/force 1.129 Step Time 45424000 90848.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38802e+03 2.46258e+04 1.80451e+04 1.78800e+02 3.36798e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59221e+04 -1.88311e+03 -2.59132e+05 6.25560e+02 -1.43862e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59706e+04 -8.78916e+04 1.64055e+06 2.99587e+02 -4.21942e+02 Constr. rmsd 3.09692e-06 DD step 45424999 vol min/aver 0.349 load imb.: force 8.9% pme mesh/force 1.123 Step Time 45425000 90850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59311e+03 2.41607e+04 1.79688e+04 1.70319e+02 3.35258e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59772e+04 -2.36966e+03 -2.59058e+05 6.61972e+02 -1.44543e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46561e+04 -8.98871e+04 1.64057e+06 2.92551e+02 -4.83537e+02 Constr. rmsd 3.00395e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45425999 vol min/aver 0.357! load imb.: force 7.9% pme mesh/force 1.144 Step Time 45426000 90852.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37677e+03 2.43145e+04 1.81090e+04 1.84634e+02 3.42246e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61163e+04 -2.15900e+03 -2.59806e+05 5.94142e+02 -1.44847e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54083e+04 -8.94388e+04 1.64067e+06 2.96577e+02 -3.42624e+02 Constr. rmsd 2.92668e-06 DD step 45426999 vol min/aver 0.342 load imb.: force 10.9% pme mesh/force 1.103 Step Time 45427000 90854.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59482e+03 2.43932e+04 1.78985e+04 2.03253e+02 3.42842e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61907e+04 -1.65809e+03 -2.59615e+05 5.95015e+02 -1.43969e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50013e+04 -8.89681e+04 1.64060e+06 2.94399e+02 3.12152e+02 Constr. rmsd 2.88469e-06 DD step 45427999 vol min/aver 0.349 load imb.: force 11.6% pme mesh/force 1.112 Step Time 45428000 90856.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45212e+03 2.41796e+04 1.81465e+04 1.62536e+02 3.34644e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61031e+04 -2.65549e+03 -2.58490e+05 6.15720e+02 -1.44139e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54375e+04 -8.87015e+04 1.64066e+06 2.96734e+02 -1.84836e+02 Constr. rmsd 3.07405e-06 DD step 45428999 vol min/aver 0.350 load imb.: force 13.6% pme mesh/force 1.076 Step Time 45429000 90858.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54293e+03 2.41921e+04 1.80734e+04 1.75453e+02 3.46034e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59266e+04 -1.66527e+03 -2.59776e+05 6.27746e+02 -1.44443e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47420e+04 -8.97013e+04 1.64076e+06 2.93010e+02 1.06317e+02 Constr. rmsd 2.93952e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45429999 vol min/aver 0.360! load imb.: force 8.9% pme mesh/force 1.132 Step Time 45430000 90860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61509e+03 2.43682e+04 1.81900e+04 2.11360e+02 3.45940e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60793e+04 -2.95130e+03 -2.58649e+05 6.41787e+02 -1.44035e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57722e+04 -8.82625e+04 1.64073e+06 2.98525e+02 -3.73906e+02 Constr. rmsd 3.23224e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45430999 vol min/aver 0.380! load imb.: force 9.6% pme mesh/force 1.131 Step Time 45431000 90862.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41461e+03 2.40809e+04 1.80798e+04 1.79987e+02 3.44925e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59107e+04 -1.62173e+03 -2.59510e+05 6.49635e+02 -1.44367e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61515e+04 -8.82158e+04 1.64077e+06 3.00555e+02 5.87410e+02 Constr. rmsd 3.07757e-06 DD step 45431999 vol min/aver 0.354 load imb.: force 9.1% pme mesh/force 1.108 Step Time 45432000 90864.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49635e+03 2.46442e+04 1.79618e+04 1.87770e+02 3.36720e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59757e+04 -2.54304e+03 -2.58047e+05 5.86967e+02 -1.43370e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54626e+04 -8.79079e+04 1.64077e+06 2.96868e+02 -3.40073e+02 Constr. rmsd 3.08723e-06 DD step 45432999 vol min/aver 0.366 load imb.: force 8.5% pme mesh/force 1.131 Step Time 45433000 90866.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69721e+03 2.42008e+04 1.79108e+04 2.04209e+02 3.32560e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61487e+04 -2.15781e+03 -2.58833e+05 6.35569e+02 -1.43868e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56612e+04 -8.82067e+04 1.64064e+06 2.97931e+02 -3.60916e+02 Constr. rmsd 2.94841e-06 DD step 45433999 vol min/aver 0.360 load imb.: force 9.9% pme mesh/force 1.075 Step Time 45434000 90868.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40785e+03 2.41329e+04 1.80654e+04 1.79736e+02 3.47512e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63161e+04 -2.22324e+03 -2.59557e+05 6.37626e+02 -1.44566e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49023e+04 -8.96633e+04 1.64080e+06 2.93869e+02 1.03856e+02 Constr. rmsd 3.01409e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45434999 vol min/aver 0.356! load imb.: force 11.1% pme mesh/force 1.106 Step Time 45435000 90870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44681e+03 2.40831e+04 1.80484e+04 1.93880e+02 3.37815e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63164e+04 -1.71103e+03 -2.59895e+05 5.99272e+02 -1.44540e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.38348e+04 -9.07048e+04 1.64089e+06 2.88155e+02 2.18531e+02 Constr. rmsd 2.92629e-06 DD step 45435999 vol min/aver 0.347 load imb.: force 13.5% pme mesh/force 1.072 Step Time 45436000 90872.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43029e+03 2.38893e+04 1.80681e+04 1.61285e+02 3.40408e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61899e+04 -2.43925e+03 -2.59061e+05 5.92556e+02 -1.44765e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54084e+04 -8.93566e+04 1.64093e+06 2.96577e+02 -4.02765e+02 Constr. rmsd 3.09322e-06 DD step 45436999 vol min/aver 0.332 load imb.: force 9.3% pme mesh/force 1.107 Step Time 45437000 90874.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49610e+03 2.40870e+04 1.79509e+04 1.81800e+02 3.41082e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60184e+04 -2.16957e+03 -2.59208e+05 6.05323e+02 -1.44627e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46414e+04 -8.99858e+04 1.64104e+06 2.92472e+02 1.56602e+02 Constr. rmsd 2.85764e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45437999 vol min/aver 0.348! load imb.: force 11.8% pme mesh/force 1.092 Step Time 45438000 90876.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41438e+03 2.39011e+04 1.78511e+04 1.81139e+02 3.33605e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62917e+04 -2.23859e+03 -2.59282e+05 6.08874e+02 -1.44936e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44321e+04 -9.05039e+04 1.64103e+06 2.91352e+02 4.22571e+01 Constr. rmsd 2.97202e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45438999 vol min/aver 0.368! load imb.: force 8.5% pme mesh/force 1.097 Step Time 45439000 90878.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49435e+03 2.44114e+04 1.78245e+04 1.60037e+02 3.30894e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61841e+04 -2.12131e+03 -2.58532e+05 6.32531e+02 -1.43637e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53668e+04 -8.82702e+04 1.64095e+06 2.96355e+02 1.13236e+02 Constr. rmsd 2.97860e-06 DD step 45439999 vol min/aver 0.351 load imb.: force 10.9% pme mesh/force 1.052 Step Time 45440000 90880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43486e+03 2.44653e+04 1.79507e+04 1.57905e+02 3.45391e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61725e+04 -2.57182e+03 -2.58333e+05 6.71444e+02 -1.43598e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47862e+04 -8.88122e+04 1.64115e+06 2.93247e+02 -4.16639e+01 Constr. rmsd 2.88775e-06 DD step 45440999 vol min/aver 0.349 load imb.: force 7.7% pme mesh/force 1.065 Step Time 45441000 90882.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38861e+03 2.36844e+04 1.80307e+04 1.79619e+02 3.42529e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61695e+04 -1.59028e+03 -2.59451e+05 5.94362e+02 -1.44569e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51467e+04 -8.94223e+04 1.64119e+06 2.95177e+02 3.18505e+02 Constr. rmsd 3.02294e-06 DD step 45441999 vol min/aver 0.356 load imb.: force 11.9% pme mesh/force 1.055 Step Time 45442000 90884.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46688e+03 2.39324e+04 1.80065e+04 1.74055e+02 3.42702e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61976e+04 -1.88430e+03 -2.59216e+05 6.01769e+02 -1.44294e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52454e+04 -8.90483e+04 1.64101e+06 2.95705e+02 -2.17329e+02 Constr. rmsd 3.03522e-06 DD step 45442999 vol min/aver 0.348 load imb.: force 13.0% pme mesh/force 1.060 Step Time 45443000 90886.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63026e+03 2.46880e+04 1.80842e+04 1.87412e+02 3.46203e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60819e+04 -2.52994e+03 -2.57451e+05 6.04350e+02 -1.42243e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51097e+04 -8.71330e+04 1.64122e+06 2.94979e+02 -2.44648e+02 Constr. rmsd 2.92748e-06 DD step 45443999 vol min/aver 0.340 load imb.: force 10.1% pme mesh/force 1.060 Step Time 45444000 90888.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50289e+03 2.44734e+04 1.80916e+04 2.08353e+02 3.44309e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60566e+04 -2.11546e+03 -2.57973e+05 6.06134e+02 -1.42706e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57901e+04 -8.69159e+04 1.64116e+06 2.98621e+02 -2.02939e+01 Constr. rmsd 3.16297e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45444999 vol min/aver 0.359! load imb.: force 8.9% pme mesh/force 1.065 Step Time 45445000 90890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43550e+03 2.41673e+04 1.78986e+04 2.06196e+02 3.44114e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60138e+04 -2.30000e+03 -2.58368e+05 5.98109e+02 -1.43908e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51469e+04 -8.87609e+04 1.64118e+06 2.95178e+02 -2.92927e+02 Constr. rmsd 2.93110e-06 DD step 45445999 vol min/aver 0.356 load imb.: force 10.4% pme mesh/force 1.065 Step Time 45446000 90892.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35553e+03 2.44484e+04 1.80451e+04 1.68118e+02 3.48339e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61800e+04 -2.14577e+03 -2.58817e+05 6.05841e+02 -1.43677e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50119e+04 -8.86648e+04 1.64126e+06 2.94455e+02 1.86747e+01 Constr. rmsd 2.97748e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 45446999 vol min/aver 0.343! load imb.: force 10.5% pme mesh/force 1.071 Step Time 45447000 90894.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57314e+03 2.41215e+04 1.79808e+04 1.70236e+02 3.51421e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59775e+04 -2.32472e+03 -2.58347e+05 6.11939e+02 -1.43723e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60058e+04 -8.77170e+04 1.64130e+06 2.99775e+02 1.44425e+02 Constr. rmsd 3.13378e-06 DD step 45447999 vol min/aver 0.326 load imb.: force 10.6% pme mesh/force 1.070 Step Time 45448000 90896.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39500e+03 2.44368e+04 1.81061e+04 1.95103e+02 3.49034e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60649e+04 -2.31060e+03 -2.58658e+05 6.14765e+02 -1.43665e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58632e+04 -8.78020e+04 1.64134e+06 2.99012e+02 3.84507e+01 Constr. rmsd 3.08904e-06 DD step 45448999 vol min/aver 0.362 load imb.: force 9.6% pme mesh/force 1.073 Step Time 45449000 90898.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53060e+03 2.47047e+04 1.79664e+04 2.06154e+02 3.44927e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62956e+04 -2.22390e+03 -2.58419e+05 6.01234e+02 -1.42889e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60602e+04 -8.68287e+04 1.64157e+06 3.00066e+02 3.39303e+01 Constr. rmsd 3.00250e-06 DD step 45449999 vol min/aver 0.385 load imb.: force 7.1% pme mesh/force 1.085 Step Time 45450000 90900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59250e+03 2.47406e+04 1.80592e+04 2.24802e+02 3.45438e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58629e+04 -2.05008e+03 -2.58042e+05 6.38330e+02 -1.42520e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61244e+04 -8.63951e+04 1.64155e+06 3.00410e+02 5.58813e+02 Constr. rmsd 3.06783e-06 DD step 45450999 vol min/aver 0.366 load imb.: force 10.7% pme mesh/force 1.095 Step Time 45451000 90902.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57149e+03 2.40970e+04 1.79859e+04 1.91898e+02 3.45925e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61123e+04 -2.68404e+03 -2.57864e+05 6.33739e+02 -1.43497e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64963e+04 -8.70004e+04 1.64148e+06 3.02400e+02 -4.74510e+02 Constr. rmsd 3.14126e-06 DD step 45451999 vol min/aver 0.352 load imb.: force 10.9% pme mesh/force 1.107 Step Time 45452000 90904.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47674e+03 2.48745e+04 1.79268e+04 1.72765e+02 3.39508e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58668e+04 -2.29589e+03 -2.58202e+05 6.05965e+02 -1.43180e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60694e+04 -8.71102e+04 1.64150e+06 3.00116e+02 2.16458e+02 Constr. rmsd 3.01217e-06 DD step 45452999 vol min/aver 0.350 load imb.: force 9.8% pme mesh/force 1.115 Step Time 45453000 90906.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53160e+03 2.44175e+04 1.81234e+04 1.74085e+02 3.42373e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62277e+04 -2.63293e+03 -2.58694e+05 6.10101e+02 -1.43819e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56465e+04 -8.81726e+04 1.64155e+06 2.97852e+02 -3.00456e+02 Constr. rmsd 2.94983e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45453999 vol min/aver 0.344! load imb.: force 11.9% pme mesh/force 1.107 Step Time 45454000 90908.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47673e+03 2.43551e+04 1.81102e+04 1.97335e+02 3.38951e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62826e+04 -2.48169e+03 -2.58807e+05 6.47345e+02 -1.43830e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58720e+04 -8.79580e+04 1.64161e+06 2.99059e+02 -6.16587e+02 Constr. rmsd 2.92114e-06 DD step 45454999 vol min/aver 0.351 load imb.: force 12.5% pme mesh/force 1.094 Step Time 45455000 90910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28956e+03 2.43754e+04 1.80418e+04 1.84337e+02 3.50032e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63806e+04 -2.65512e+03 -2.58950e+05 5.88715e+02 -1.44244e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55666e+04 -8.86778e+04 1.64159e+06 2.97425e+02 7.12936e+01 Constr. rmsd 3.09741e-06 DD step 45455999 vol min/aver 0.336 load imb.: force 9.5% pme mesh/force 1.087 Step Time 45456000 90912.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68670e+03 2.45452e+04 1.78126e+04 1.70044e+02 3.43915e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62242e+04 -2.29899e+03 -2.58826e+05 6.14938e+02 -1.43632e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47545e+04 -8.88780e+04 1.64161e+06 2.93077e+02 2.17697e+02 Constr. rmsd 3.04120e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 45456999 vol min/aver 0.330! load imb.: force 14.2% pme mesh/force 1.060 Step Time 45457000 90914.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26890e+03 2.43995e+04 1.80572e+04 1.98504e+02 3.41374e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62047e+04 -2.36896e+03 -2.58807e+05 6.16863e+02 -1.44017e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49704e+04 -8.90461e+04 1.64169e+06 2.94233e+02 -9.19524e+01 Constr. rmsd 2.99636e-06 DD step 45457999 vol min/aver 0.334 load imb.: force 11.6% pme mesh/force 1.079 Step Time 45458000 90916.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38439e+03 2.40546e+04 1.81465e+04 1.65868e+02 3.41842e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63377e+04 -1.84483e+03 -2.59420e+05 6.31534e+02 -1.44126e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53904e+04 -8.87355e+04 1.64175e+06 2.96481e+02 2.76519e+02 Constr. rmsd 3.02849e-06 DD step 45458999 vol min/aver 0.320 load imb.: force 17.2% pme mesh/force 1.050 Step Time 45459000 90918.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61396e+03 2.37530e+04 1.81755e+04 1.71236e+02 3.46428e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61562e+04 -1.92999e+03 -2.59779e+05 5.96093e+02 -1.44778e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44051e+04 -9.03734e+04 1.64193e+06 2.91207e+02 -2.43903e+01 Constr. rmsd 2.94774e-06 DD step 45459999 vol min/aver 0.353 load imb.: force 11.9% pme mesh/force 1.098 Step Time 45460000 90920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49427e+03 2.41615e+04 1.81162e+04 1.92718e+02 3.42719e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61975e+04 -2.20628e+03 -2.59328e+05 6.10699e+02 -1.44335e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50101e+04 -8.93246e+04 1.64187e+06 2.94446e+02 2.33810e+02 Constr. rmsd 3.04215e-06 DD step 45460999 vol min/aver 0.341 load imb.: force 11.5% pme mesh/force 1.100 Step Time 45461000 90922.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44398e+03 2.44065e+04 1.80138e+04 2.01280e+02 3.43122e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60523e+04 -1.76586e+03 -2.60065e+05 5.99999e+02 -1.44682e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47652e+04 -8.99163e+04 1.64199e+06 2.93135e+02 -3.06357e+02 Constr. rmsd 3.02682e-06 DD step 45461999 vol min/aver 0.347 load imb.: force 11.3% pme mesh/force 1.073 Step Time 45462000 90924.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67589e+03 2.43076e+04 1.78533e+04 1.64819e+02 3.36889e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60908e+04 -2.62189e+03 -2.58761e+05 5.79125e+02 -1.44342e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51582e+04 -8.91842e+04 1.64190e+06 2.95238e+02 -6.28821e+02 Constr. rmsd 3.02302e-06 DD step 45462999 vol min/aver 0.358 load imb.: force 10.3% pme mesh/force 1.071 Step Time 45463000 90926.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42544e+03 2.41734e+04 1.79230e+04 1.76563e+02 3.47537e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61359e+04 -1.61390e+03 -2.59752e+05 6.33933e+02 -1.44423e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53256e+04 -8.90971e+04 1.64198e+06 2.96134e+02 1.87708e+02 Constr. rmsd 2.99107e-06 DD step 45463999 vol min/aver 0.365 load imb.: force 10.2% pme mesh/force 1.084 Step Time 45464000 90928.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51551e+03 2.46810e+04 1.78757e+04 2.35515e+02 3.47003e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65082e+04 -1.77694e+03 -2.59876e+05 6.21762e+02 -1.43746e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56417e+04 -8.81038e+04 1.64222e+06 2.97827e+02 -3.53975e+02 Constr. rmsd 2.96851e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45464999 vol min/aver 0.371! load imb.: force 11.4% pme mesh/force 1.088 Step Time 45465000 90930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62274e+03 2.45037e+04 1.79558e+04 1.58486e+02 3.44303e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60671e+04 -1.46413e+03 -2.59927e+05 5.92797e+02 -1.44048e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52805e+04 -8.87672e+04 1.64227e+06 2.95893e+02 6.25363e+01 Constr. rmsd 2.94309e-06 DD step 45465999 vol min/aver 0.364 load imb.: force 11.8% pme mesh/force 1.063 Step Time 45466000 90932.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47630e+03 2.43420e+04 1.80547e+04 1.75663e+02 3.44259e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59980e+04 -2.06146e+03 -2.59558e+05 6.51272e+02 -1.44479e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53609e+04 -8.91183e+04 1.64223e+06 2.96323e+02 -1.94055e+02 Constr. rmsd 3.06220e-06 DD step 45466999 vol min/aver 0.349 load imb.: force 10.5% pme mesh/force 1.069 Step Time 45467000 90934.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.73366e+03 2.45072e+04 1.79893e+04 2.26218e+02 3.42589e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60825e+04 -2.17450e+03 -2.59509e+05 6.35476e+02 -1.44084e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53977e+04 -8.86859e+04 1.64214e+06 2.96520e+02 -5.39707e+02 Constr. rmsd 2.88435e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45467999 vol min/aver 0.342! load imb.: force 9.3% pme mesh/force 1.098 Step Time 45468000 90936.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41362e+03 2.43378e+04 1.80729e+04 2.27983e+02 3.54367e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61591e+04 -2.37861e+03 -2.58127e+05 5.47321e+02 -1.43204e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60691e+04 -8.71345e+04 1.64229e+06 3.00114e+02 9.27642e+01 Constr. rmsd 3.14588e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45468999 vol min/aver 0.354! load imb.: force 9.6% pme mesh/force 1.094 Step Time 45469000 90938.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37685e+03 2.42474e+04 1.80657e+04 1.77050e+02 3.46669e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61330e+04 -2.27409e+03 -2.58685e+05 5.83168e+02 -1.43909e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54742e+04 -8.84352e+04 1.64228e+06 2.96930e+02 3.42013e+02 Constr. rmsd 3.01514e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45469999 vol min/aver 0.349! load imb.: force 11.1% pme mesh/force 1.101 Step Time 45470000 90940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35320e+03 2.43397e+04 1.80333e+04 1.58792e+02 3.44776e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60928e+04 -2.25813e+03 -2.59303e+05 6.26419e+02 -1.44509e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48236e+04 -8.96855e+04 1.64234e+06 2.93448e+02 4.44135e+01 Constr. rmsd 3.02886e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45470999 vol min/aver 0.319! load imb.: force 14.6% pme mesh/force 1.072 Step Time 45471000 90942.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31584e+03 2.46934e+04 1.80621e+04 1.46386e+02 3.52447e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60743e+04 -1.83650e+03 -2.59533e+05 5.74614e+02 -1.43978e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59923e+04 -8.79861e+04 1.64228e+06 2.99703e+02 7.26589e+01 Constr. rmsd 2.90840e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45471999 vol min/aver 0.309! load imb.: force 12.3% pme mesh/force 1.083 Step Time 45472000 90944.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61019e+03 2.37518e+04 1.80941e+04 1.85108e+02 3.44165e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59925e+04 -1.99842e+03 -2.59138e+05 6.30980e+02 -1.44430e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50170e+04 -8.94127e+04 1.64228e+06 2.94483e+02 -2.33708e+01 Constr. rmsd 3.04039e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45472999 vol min/aver 0.323! load imb.: force 9.2% pme mesh/force 1.095 Step Time 45473000 90946.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52091e+03 2.45058e+04 1.78254e+04 2.16260e+02 3.39333e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59270e+04 -2.12266e+03 -2.58789e+05 6.05983e+02 -1.43917e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49191e+04 -8.89979e+04 1.64232e+06 2.93958e+02 2.23016e+01 Constr. rmsd 2.85722e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45473999 vol min/aver 0.331! load imb.: force 10.0% pme mesh/force 1.060 Step Time 45474000 90948.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43632e+03 2.43718e+04 1.78317e+04 2.11959e+02 3.41987e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59697e+04 -1.83358e+03 -2.59489e+05 6.27771e+02 -1.44453e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46235e+04 -8.98296e+04 1.64237e+06 2.92377e+02 1.41491e+02 Constr. rmsd 3.00312e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45474999 vol min/aver 0.312! load imb.: force 11.3% pme mesh/force 1.081 Step Time 45475000 90950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50469e+03 2.41651e+04 1.79725e+04 1.65332e+02 3.36443e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58519e+04 -1.78391e+03 -2.58708e+05 5.76025e+02 -1.43892e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48183e+04 -8.90736e+04 1.64254e+06 2.93419e+02 1.57418e+02 Constr. rmsd 2.93622e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45475999 vol min/aver 0.306! load imb.: force 13.7% pme mesh/force 1.055 Step Time 45476000 90952.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45421e+03 2.39253e+04 1.79493e+04 2.08516e+02 3.40652e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58512e+04 -2.42394e+03 -2.58552e+05 5.93597e+02 -1.44588e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49060e+04 -8.96815e+04 1.64250e+06 2.93888e+02 9.69851e+00 Constr. rmsd 3.04508e-06 DD step 45476999 vol min/aver 0.302 load imb.: force 10.4% pme mesh/force 1.082 Step Time 45477000 90954.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48560e+03 2.45225e+04 1.77992e+04 2.01648e+02 3.39129e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58914e+04 -2.10646e+03 -2.58724e+05 6.09663e+02 -1.43929e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54335e+04 -8.84951e+04 1.64243e+06 2.96712e+02 2.92445e+01 Constr. rmsd 3.04479e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45477999 vol min/aver 0.297! load imb.: force 11.6% pme mesh/force 1.051 Step Time 45478000 90956.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51130e+03 2.43880e+04 1.79531e+04 2.11812e+02 3.37098e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56593e+04 -2.50918e+03 -2.57952e+05 6.20501e+02 -1.43746e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53996e+04 -8.83460e+04 1.64254e+06 2.96531e+02 -3.08633e+02 Constr. rmsd 3.05178e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45478999 vol min/aver 0.296! load imb.: force 9.4% pme mesh/force 1.076 Step Time 45479000 90958.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55965e+03 2.40884e+04 1.80553e+04 1.86240e+02 3.52421e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58566e+04 -2.29973e+03 -2.57322e+05 6.43407e+02 -1.42708e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52645e+04 -8.74437e+04 1.64239e+06 2.95807e+02 -2.59583e+02 Constr. rmsd 3.15899e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45479999 vol min/aver 0.320! load imb.: force 14.8% pme mesh/force 1.051 Step Time 45480000 90960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54554e+03 2.44678e+04 1.80704e+04 1.70927e+02 3.38951e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59748e+04 -2.17013e+03 -2.58256e+05 5.94922e+02 -1.43212e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54199e+04 -8.77923e+04 1.64258e+06 2.96639e+02 3.39245e+01 Constr. rmsd 2.94794e-06 DD step 45480999 vol min/aver 0.324 load imb.: force 11.5% pme mesh/force 1.037 Step Time 45481000 90962.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43181e+03 2.43565e+04 1.79373e+04 1.73445e+02 3.45501e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58091e+04 -2.32291e+03 -2.58202e+05 5.89562e+02 -1.43772e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59426e+04 -8.78292e+04 1.64273e+06 2.99437e+02 -4.92470e+01 Constr. rmsd 3.07125e-06 DD step 45481999 vol min/aver 0.314 load imb.: force 9.0% pme mesh/force 1.090 Step Time 45482000 90964.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40265e+03 2.47014e+04 1.80239e+04 1.80554e+02 3.39192e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58400e+04 -2.25361e+03 -2.58452e+05 5.58265e+02 -1.43607e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59827e+04 -8.76241e+04 1.64286e+06 2.99651e+02 1.19737e+02 Constr. rmsd 3.02786e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45482999 vol min/aver 0.324! load imb.: force 10.0% pme mesh/force 1.085 Step Time 45483000 90966.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55141e+03 2.45446e+04 1.79328e+04 1.49391e+02 3.35321e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56794e+04 -2.13202e+03 -2.58664e+05 5.93401e+02 -1.43992e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56368e+04 -8.83553e+04 1.64281e+06 2.97800e+02 -2.91391e+02 Constr. rmsd 3.04268e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45483999 vol min/aver 0.310! load imb.: force 10.2% pme mesh/force 1.116 Step Time 45484000 90968.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51310e+03 2.46158e+04 1.80533e+04 2.17680e+02 3.37056e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58592e+04 -2.74238e+03 -2.57687e+05 6.13736e+02 -1.43186e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58680e+04 -8.73181e+04 1.64285e+06 2.99038e+02 -1.28564e+02 Constr. rmsd 2.96929e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45484999 vol min/aver 0.310! load imb.: force 9.7% pme mesh/force 1.089 Step Time 45485000 90970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44483e+03 2.43545e+04 1.78564e+04 1.88924e+02 3.34916e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58560e+04 -1.46477e+03 -2.59576e+05 6.45229e+02 -1.44346e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49624e+04 -8.93833e+04 1.64291e+06 2.94191e+02 4.28066e+02 Constr. rmsd 3.05018e-06 DD step 45485999 vol min/aver 0.329 load imb.: force 11.8% pme mesh/force 1.064 Step Time 45486000 90972.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56186e+03 2.41142e+04 1.80090e+04 1.58280e+02 3.49136e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57773e+04 -1.52087e+03 -2.59994e+05 5.96454e+02 -1.44807e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54783e+04 -8.93285e+04 1.64299e+06 2.96952e+02 5.96928e+02 Constr. rmsd 2.95640e-06 DD step 45486999 vol min/aver 0.327 load imb.: force 13.8% pme mesh/force 1.065 Step Time 45487000 90974.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59553e+03 2.47214e+04 1.79001e+04 1.55530e+02 3.32476e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56479e+04 -2.45473e+03 -2.58662e+05 6.36082e+02 -1.44135e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53095e+04 -8.88255e+04 1.64304e+06 2.96048e+02 -1.66350e+02 Constr. rmsd 3.07610e-06 DD step 45487999 vol min/aver 0.338 load imb.: force 14.5% pme mesh/force 1.097 Step Time 45488000 90976.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37992e+03 2.44610e+04 1.80954e+04 1.60959e+02 3.48938e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57797e+04 -2.48836e+03 -2.59049e+05 6.52618e+02 -1.44518e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50076e+04 -8.95108e+04 1.64305e+06 2.94432e+02 3.60759e+02 Constr. rmsd 3.12383e-06 DD step 45488999 vol min/aver 0.298 load imb.: force 16.2% pme mesh/force 1.042 Step Time 45489000 90978.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45550e+03 2.45697e+04 1.79253e+04 1.84251e+02 3.45420e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57776e+04 -2.34374e+03 -2.58397e+05 6.67752e+02 -1.43706e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56532e+04 -8.80528e+04 1.64302e+06 2.97888e+02 9.46192e+01 Constr. rmsd 3.07632e-06 DD step 45489999 vol min/aver 0.320 load imb.: force 11.4% pme mesh/force 1.106 Step Time 45490000 90980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40289e+03 2.43094e+04 1.79829e+04 2.05130e+02 3.44051e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58101e+04 -2.61945e+03 -2.58255e+05 5.63463e+02 -1.44160e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57193e+04 -8.84410e+04 1.64295e+06 2.98242e+02 3.59710e+02 Constr. rmsd 3.16435e-06 DD step 45490999 vol min/aver 0.321 load imb.: force 10.6% pme mesh/force 1.102 Step Time 45491000 90982.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48354e+03 2.41571e+04 1.78433e+04 1.81457e+02 3.42685e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59003e+04 -1.56394e+03 -2.59236e+05 6.00016e+02 -1.44207e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50744e+04 -8.91330e+04 1.64311e+06 2.94790e+02 -1.04195e+02 Constr. rmsd 3.05607e-06 DD step 45491999 vol min/aver 0.294 load imb.: force 10.5% pme mesh/force 1.083 Step Time 45492000 90984.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42474e+03 2.44570e+04 1.79240e+04 2.21038e+02 3.41414e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58549e+04 -2.37921e+03 -2.58600e+05 6.42835e+02 -1.44040e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51491e+04 -8.88914e+04 1.64315e+06 2.95190e+02 2.10567e+02 Constr. rmsd 3.04210e-06 DD step 45492999 vol min/aver 0.334 load imb.: force 10.2% pme mesh/force 1.081 Step Time 45493000 90986.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31274e+03 2.42941e+04 1.81204e+04 1.90741e+02 3.47498e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57408e+04 -1.93498e+03 -2.58883e+05 6.60466e+02 -1.44024e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51687e+04 -8.88555e+04 1.64318e+06 2.95295e+02 -6.71825e+01 Constr. rmsd 3.00241e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 45493999 vol min/aver 0.321! load imb.: force 11.1% pme mesh/force 1.092 Step Time 45494000 90988.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62366e+03 2.47479e+04 1.79564e+04 1.74028e+02 3.29240e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54666e+04 -2.65325e+03 -2.58149e+05 6.46231e+02 -1.43896e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57241e+04 -8.81715e+04 1.64315e+06 2.98267e+02 -9.93761e+02 Constr. rmsd 3.10635e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45494999 vol min/aver 0.315! load imb.: force 12.9% pme mesh/force 1.058 Step Time 45495000 90990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61826e+03 2.42342e+04 1.79370e+04 1.72892e+02 3.31213e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57373e+04 -2.04430e+03 -2.58524e+05 6.34613e+02 -1.43922e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50262e+04 -8.88958e+04 1.64310e+06 2.94532e+02 -1.80345e+02 Constr. rmsd 3.16141e-06 DD step 45495999 vol min/aver 0.327 load imb.: force 10.8% pme mesh/force 1.065 Step Time 45496000 90992.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58777e+03 2.43859e+04 1.79808e+04 1.58798e+02 3.47749e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59197e+04 -2.08926e+03 -2.58432e+05 6.33253e+02 -1.43378e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57059e+04 -8.76716e+04 1.64308e+06 2.98170e+02 3.00010e+02 Constr. rmsd 3.12657e-06 DD step 45496999 vol min/aver 0.335 load imb.: force 10.3% pme mesh/force 1.085 Step Time 45497000 90994.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64014e+03 2.45657e+04 1.78991e+04 1.79598e+02 3.48426e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60359e+04 -1.86302e+03 -2.58610e+05 6.36375e+02 -1.43032e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55585e+04 -8.74739e+04 1.64321e+06 2.97381e+02 5.30031e+01 Constr. rmsd 2.98454e-06 DD step 45497999 vol min/aver 0.341 load imb.: force 8.2% pme mesh/force 1.088 Step Time 45498000 90996.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42219e+03 2.42970e+04 1.79200e+04 2.03071e+02 3.37846e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57871e+04 -2.14808e+03 -2.57780e+05 6.31420e+02 -1.43289e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55954e+04 -8.76933e+04 1.64324e+06 2.97578e+02 -3.40465e+02 Constr. rmsd 3.04611e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 45498999 vol min/aver 0.361! load imb.: force 11.3% pme mesh/force 1.062 Step Time 45499000 90998.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54622e+03 2.44993e+04 1.79195e+04 1.95276e+02 3.46791e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58623e+04 -1.76976e+03 -2.59065e+05 6.05327e+02 -1.43739e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61639e+04 -8.75751e+04 1.64332e+06 3.00622e+02 -6.69228e+01 Constr. rmsd 2.92539e-06 DD step 45499999 vol min/aver 0.355 load imb.: force 10.1% pme mesh/force 1.077 Step Time 45500000 91000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34948e+03 2.43211e+04 1.81261e+04 2.07428e+02 3.41382e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59519e+04 -2.39367e+03 -2.57279e+05 6.20033e+02 -1.42683e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64070e+04 -8.62762e+04 1.64322e+06 3.01923e+02 1.64507e+02 Constr. rmsd 3.06554e-06 DD step 45500999 vol min/aver 0.361 load imb.: force 10.1% pme mesh/force 1.051 Step Time 45501000 91002.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43888e+03 2.41115e+04 1.80515e+04 1.56008e+02 3.40216e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60253e+04 -2.16590e+03 -2.57763e+05 6.16562e+02 -1.43127e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60322e+04 -8.70943e+04 1.64341e+06 2.99917e+02 6.43201e+02 Constr. rmsd 2.92394e-06 DD step 45501999 vol min/aver 0.352 load imb.: force 11.3% pme mesh/force 1.091 Step Time 45502000 91004.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58370e+03 2.43851e+04 1.81947e+04 1.87600e+02 3.39582e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59560e+04 -2.40967e+03 -2.57544e+05 6.86994e+02 -1.42564e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55493e+04 -8.70145e+04 1.64355e+06 2.97332e+02 -2.60896e+02 Constr. rmsd 2.91870e-06 DD step 45502999 vol min/aver 0.350 load imb.: force 11.9% pme mesh/force 1.082 Step Time 45503000 91006.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58254e+03 2.43506e+04 1.80780e+04 1.63025e+02 3.48536e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59218e+04 -2.13023e+03 -2.58030e+05 6.74167e+02 -1.42905e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55283e+04 -8.73763e+04 1.64343e+06 2.97219e+02 4.16405e+02 Constr. rmsd 3.09188e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45503999 vol min/aver 0.329! load imb.: force 9.5% pme mesh/force 1.080 Step Time 45504000 91008.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41969e+03 2.43676e+04 1.78650e+04 1.72462e+02 3.47486e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62797e+04 -1.67826e+03 -2.59492e+05 6.64106e+02 -1.43926e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54862e+04 -8.84402e+04 1.64343e+06 2.96994e+02 -2.14318e+01 Constr. rmsd 2.94156e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45504999 vol min/aver 0.340! load imb.: force 9.1% pme mesh/force 1.061 Step Time 45505000 91010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61570e+03 2.42418e+04 1.79068e+04 1.98480e+02 3.38958e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59966e+04 -1.38606e+03 -2.59529e+05 6.10114e+02 -1.43956e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45646e+04 -8.93919e+04 1.64350e+06 2.92061e+02 9.15875e+01 Constr. rmsd 3.04049e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45505999 vol min/aver 0.339! load imb.: force 10.1% pme mesh/force 1.126 Step Time 45506000 91012.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46291e+03 2.42358e+04 1.80823e+04 1.81027e+02 3.38239e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62018e+04 -1.79187e+03 -2.58820e+05 6.11357e+02 -1.43454e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52274e+04 -8.82268e+04 1.64361e+06 2.95609e+02 4.97205e+01 Constr. rmsd 2.96205e-06 DD step 45506999 vol min/aver 0.319 load imb.: force 9.3% pme mesh/force 1.075 Step Time 45507000 91014.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33380e+03 2.43651e+04 1.80956e+04 2.03025e+02 3.45810e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61036e+04 -2.01301e+03 -2.58935e+05 6.26211e+02 -1.43763e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52483e+04 -8.85144e+04 1.64377e+06 2.95721e+02 3.09547e+02 Constr. rmsd 3.00351e-06 DD step 45507999 vol min/aver 0.348 load imb.: force 9.6% pme mesh/force 1.093 Step Time 45508000 91016.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44989e+03 2.42989e+04 1.81033e+04 2.27540e+02 3.38487e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60402e+04 -2.28036e+03 -2.58739e+05 5.92870e+02 -1.43922e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48368e+04 -8.90851e+04 1.64381e+06 2.93518e+02 -1.26437e+02 Constr. rmsd 3.04830e-06 DD step 45508999 vol min/aver 0.338 load imb.: force 12.8% pme mesh/force 1.091 Step Time 45509000 91018.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49974e+03 2.38903e+04 1.79729e+04 1.70211e+02 3.49953e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64124e+04 -1.75486e+03 -2.59220e+05 6.49875e+02 -1.43880e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60009e+04 -8.78795e+04 1.64385e+06 2.99749e+02 2.24578e+02 Constr. rmsd 3.02403e-06 DD step 45509999 vol min/aver 0.310 load imb.: force 16.7% pme mesh/force 1.077 Step Time 45510000 91020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54269e+03 2.43164e+04 1.80924e+04 1.80554e+02 3.44869e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63007e+04 -1.67721e+03 -2.59249e+05 6.53576e+02 -1.43391e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48552e+04 -8.85357e+04 1.64372e+06 2.93617e+02 -1.53814e+02 Constr. rmsd 2.95319e-06 DD step 45510999 vol min/aver 0.303 load imb.: force 10.3% pme mesh/force 1.070 Step Time 45511000 91022.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49026e+03 2.46987e+04 1.80702e+04 1.82382e+02 3.45733e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61563e+04 -2.03267e+03 -2.58225e+05 6.25190e+02 -1.42577e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55265e+04 -8.70509e+04 1.64380e+06 2.97210e+02 1.95944e+02 Constr. rmsd 3.08511e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45511999 vol min/aver 0.347! load imb.: force 9.3% pme mesh/force 1.099 Step Time 45512000 91024.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52944e+03 2.44412e+04 1.80922e+04 1.63776e+02 3.38611e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62455e+04 -1.80934e+03 -2.59211e+05 6.45640e+02 -1.43516e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59731e+04 -8.75430e+04 1.64380e+06 2.99600e+02 -4.26746e+01 Constr. rmsd 2.98942e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45512999 vol min/aver 0.346! load imb.: force 13.1% pme mesh/force 1.129 Step Time 45513000 91026.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58886e+03 2.47571e+04 1.80100e+04 2.04733e+02 3.42749e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62071e+04 -3.02791e+03 -2.57814e+05 6.01023e+02 -1.43045e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50035e+04 -8.80416e+04 1.64387e+06 2.94410e+02 -8.23705e+02 Constr. rmsd 2.97144e-06 DD step 45513999 vol min/aver 0.373 load imb.: force 9.3% pme mesh/force 1.115 Step Time 45514000 91028.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55145e+03 2.43954e+04 1.81223e+04 2.03537e+02 3.45506e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60626e+04 -3.09023e+03 -2.57325e+05 6.25192e+02 -1.43000e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59533e+04 -8.70466e+04 1.64386e+06 2.99494e+02 -3.34429e+01 Constr. rmsd 3.10499e-06 DD step 45514999 vol min/aver 0.369 load imb.: force 9.9% pme mesh/force 1.077 Step Time 45515000 91030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51642e+03 2.46580e+04 1.80613e+04 2.09396e+02 3.41896e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62864e+04 -1.79645e+03 -2.58166e+05 6.30919e+02 -1.42181e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63908e+04 -8.57898e+04 1.64399e+06 3.01836e+02 -1.09732e+02 Constr. rmsd 3.09122e-06 DD step 45515999 vol min/aver 0.375 load imb.: force 10.9% pme mesh/force 1.078 Step Time 45516000 91032.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59606e+03 2.45327e+04 1.80647e+04 1.98099e+02 3.51496e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61152e+04 -1.41613e+03 -2.58633e+05 6.31927e+02 -1.42396e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55367e+04 -8.68592e+04 1.64384e+06 2.97264e+02 6.19229e+02 Constr. rmsd 3.00643e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45516999 vol min/aver 0.367! load imb.: force 10.5% pme mesh/force 1.103 Step Time 45517000 91034.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49511e+03 2.41393e+04 1.80038e+04 1.90118e+02 3.45459e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64159e+04 -2.03825e+03 -2.58375e+05 6.23041e+02 -1.43091e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51419e+04 -8.79490e+04 1.64398e+06 2.95151e+02 -8.25053e+00 Constr. rmsd 3.02627e-06 DD step 45517999 vol min/aver 0.371 load imb.: force 9.2% pme mesh/force 1.085 Step Time 45518000 91036.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50364e+03 2.39922e+04 1.79418e+04 2.22578e+02 3.37011e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62900e+04 -2.27159e+03 -2.59181e+05 6.37603e+02 -1.44495e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56324e+04 -8.88627e+04 1.64395e+06 2.97776e+02 -2.31240e+01 Constr. rmsd 2.99075e-06 DD step 45518999 vol min/aver 0.364 load imb.: force 11.5% pme mesh/force 1.077 Step Time 45519000 91038.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61178e+03 2.39609e+04 1.79640e+04 2.13975e+02 3.28118e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63163e+04 -2.18073e+03 -2.59484e+05 6.22184e+02 -1.44694e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53804e+04 -8.93139e+04 1.64414e+06 2.96428e+02 -4.58182e+02 Constr. rmsd 2.97475e-06 DD step 45519999 vol min/aver 0.334 load imb.: force 11.9% pme mesh/force 1.096 Step Time 45520000 91040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30969e+03 2.43761e+04 1.79494e+04 1.81364e+02 3.32863e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66110e+04 -1.42829e+03 -2.59991e+05 6.40092e+02 -1.44023e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48197e+04 -8.92032e+04 1.64414e+06 2.93426e+02 -8.80239e+00 Constr. rmsd 2.93331e-06 DD step 45520999 vol min/aver 0.345 load imb.: force 10.3% pme mesh/force 1.115 Step Time 45521000 91042.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39158e+03 2.43583e+04 1.78532e+04 1.94758e+02 3.47004e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62055e+04 -1.91339e+03 -2.59103e+05 5.97481e+02 -1.43946e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54579e+04 -8.84877e+04 1.64417e+06 2.96843e+02 6.20494e+02 Constr. rmsd 3.02415e-06 DD step 45521999 vol min/aver 0.333 load imb.: force 8.4% pme mesh/force 1.096 Step Time 45522000 91044.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45843e+03 2.42926e+04 1.78932e+04 1.84054e+02 3.32504e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60789e+04 -1.81368e+03 -2.59100e+05 6.90467e+02 -1.43990e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53102e+04 -8.86803e+04 1.64423e+06 2.96052e+02 1.62001e+02 Constr. rmsd 3.00981e-06 DD step 45522999 vol min/aver 0.337 load imb.: force 11.1% pme mesh/force 1.112 Step Time 45523000 91046.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49473e+03 2.42226e+04 1.80131e+04 1.68550e+02 3.45700e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63779e+04 -2.09302e+03 -2.59461e+05 6.48366e+02 -1.44172e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45482e+04 -8.96236e+04 1.64446e+06 2.91973e+02 5.81704e+00 Constr. rmsd 2.91393e-06 DD step 45523999 vol min/aver 0.337 load imb.: force 11.0% pme mesh/force 1.089 Step Time 45524000 91048.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47125e+03 2.45687e+04 1.81695e+04 2.04674e+02 3.58014e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61319e+04 -1.51251e+03 -2.59984e+05 6.66300e+02 -1.43704e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51746e+04 -8.85296e+04 1.64445e+06 2.95326e+02 4.89467e+02 Constr. rmsd 3.09180e-06 DD step 45524999 vol min/aver 0.337 load imb.: force 9.9% pme mesh/force 1.101 Step Time 45525000 91050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41764e+03 2.44276e+04 1.80436e+04 1.75531e+02 3.53304e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62063e+04 -2.36455e+03 -2.59084e+05 6.56487e+02 -1.43989e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56367e+04 -8.83519e+04 1.64447e+06 2.97800e+02 1.54000e+02 Constr. rmsd 3.18275e-06 DD step 45525999 vol min/aver 0.344 load imb.: force 11.2% pme mesh/force 1.071 Step Time 45526000 91052.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47135e+03 2.39336e+04 1.81457e+04 1.72117e+02 3.40324e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62144e+04 -2.28631e+03 -2.58819e+05 6.21136e+02 -1.44144e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57955e+04 -8.83484e+04 1.64450e+06 2.98650e+02 -5.35201e+02 Constr. rmsd 2.99714e-06 DD step 45526999 vol min/aver 0.354 load imb.: force 8.2% pme mesh/force 1.100 Step Time 45527000 91054.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35684e+03 2.45227e+04 1.79685e+04 1.65933e+02 3.37815e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60647e+04 -1.92880e+03 -2.59550e+05 6.41407e+02 -1.44381e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57440e+04 -8.86369e+04 1.64464e+06 2.98374e+02 9.41218e+01 Constr. rmsd 2.92027e-06 DD step 45527999 vol min/aver 0.376 load imb.: force 9.3% pme mesh/force 1.067 Step Time 45528000 91056.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52130e+03 2.41747e+04 1.81697e+04 1.88128e+02 3.50072e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60634e+04 -1.91473e+03 -2.59400e+05 6.44933e+02 -1.44051e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52258e+04 -8.88256e+04 1.64465e+06 2.95600e+02 4.14977e+02 Constr. rmsd 2.91632e-06 DD step 45528999 vol min/aver 0.366 load imb.: force 9.5% pme mesh/force 1.087 Step Time 45529000 91058.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41653e+03 2.44669e+04 1.81081e+04 1.71705e+02 3.50725e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60604e+04 -1.98258e+03 -2.59192e+05 5.83001e+02 -1.43861e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50403e+04 -8.88202e+04 1.64477e+06 2.94607e+02 3.07150e+02 Constr. rmsd 2.87309e-06 DD step 45529999 vol min/aver 0.366 load imb.: force 8.4% pme mesh/force 1.087 Step Time 45530000 91060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49561e+03 2.45905e+04 1.80315e+04 1.98692e+02 3.39247e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61813e+04 -2.87575e+03 -2.58759e+05 5.97991e+02 -1.44147e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58144e+04 -8.83325e+04 1.64482e+06 2.98751e+02 -2.05891e+02 Constr. rmsd 3.03533e-06 DD step 45530999 vol min/aver 0.363 load imb.: force 10.8% pme mesh/force 1.060 Step Time 45531000 91062.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52936e+03 2.41978e+04 1.79681e+04 1.94394e+02 3.49889e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59939e+04 -2.67509e+03 -2.58232e+05 6.00401e+02 -1.43924e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59613e+04 -8.79632e+04 1.64472e+06 2.99537e+02 2.01504e+02 Constr. rmsd 3.15157e-06 DD step 45531999 vol min/aver 0.340 load imb.: force 10.9% pme mesh/force 1.056 Step Time 45532000 91064.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52190e+03 2.38667e+04 1.81463e+04 1.85204e+02 3.41521e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61699e+04 -2.41858e+03 -2.59208e+05 6.31582e+02 -1.44690e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55379e+04 -8.91521e+04 1.64475e+06 2.97271e+02 -6.80329e+01 Constr. rmsd 3.03081e-06 DD step 45532999 vol min/aver 0.323 load imb.: force 11.5% pme mesh/force 1.057 Step Time 45533000 91066.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46860e+03 2.41371e+04 1.82004e+04 1.87211e+02 3.44847e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60599e+04 -1.83417e+03 -2.59555e+05 6.07112e+02 -1.44280e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50384e+04 -8.92416e+04 1.64469e+06 2.94597e+02 3.08388e+02 Constr. rmsd 2.94101e-06 DD step 45533999 vol min/aver 0.313 load imb.: force 13.6% pme mesh/force 1.114 Step Time 45534000 91068.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34433e+03 2.42874e+04 1.81682e+04 1.83322e+02 3.47038e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63077e+04 -1.48740e+03 -2.59915e+05 6.39377e+02 -1.44001e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56691e+04 -8.83323e+04 1.64472e+06 2.97973e+02 -1.01779e+02 Constr. rmsd 3.01869e-06 DD step 45534999 vol min/aver 0.325 load imb.: force 8.5% pme mesh/force 1.067 Step Time 45535000 91070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41983e+03 2.43760e+04 1.79169e+04 1.85704e+02 3.42514e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63063e+04 -2.55732e+03 -2.58932e+05 6.15035e+02 -1.44245e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59214e+04 -8.83234e+04 1.64486e+06 2.99324e+02 -4.22778e+02 Constr. rmsd 3.00348e-06 DD step 45535999 vol min/aver 0.350 load imb.: force 9.7% pme mesh/force 1.077 Step Time 45536000 91072.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38406e+03 2.43903e+04 1.82044e+04 1.74357e+02 3.39692e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61581e+04 -1.70818e+03 -2.59568e+05 6.27721e+02 -1.43940e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55486e+04 -8.83918e+04 1.64486e+06 2.97328e+02 3.93079e+02 Constr. rmsd 2.99489e-06 DD step 45536999 vol min/aver 0.351 load imb.: force 11.2% pme mesh/force 1.069 Step Time 45537000 91074.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46294e+03 2.43881e+04 1.79519e+04 2.17197e+02 3.40248e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63555e+04 -2.65628e+03 -2.58743e+05 6.56044e+02 -1.43965e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50952e+04 -8.88699e+04 1.64488e+06 2.94901e+02 4.95911e+01 Constr. rmsd 3.10377e-06 DD step 45537999 vol min/aver 0.368 load imb.: force 10.8% pme mesh/force 1.054 Step Time 45538000 91076.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43665e+03 2.43828e+04 1.81225e+04 2.46234e+02 3.39720e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63186e+04 -2.03256e+03 -2.59268e+05 6.31795e+02 -1.43765e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54231e+04 -8.83415e+04 1.64496e+06 2.96656e+02 -1.52360e+02 Constr. rmsd 2.95519e-06 DD step 45538999 vol min/aver 0.350 load imb.: force 11.3% pme mesh/force 1.067 Step Time 45539000 91078.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38834e+03 2.38977e+04 1.80191e+04 1.71919e+02 3.32900e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64370e+04 -2.12620e+03 -2.59599e+05 6.48653e+02 -1.44833e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48973e+04 -8.99360e+04 1.64494e+06 2.93842e+02 -3.73080e+02 Constr. rmsd 2.90983e-06 DD step 45539999 vol min/aver 0.362 load imb.: force 9.2% pme mesh/force 1.089 Step Time 45540000 91080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55579e+03 2.42182e+04 1.79827e+04 1.59794e+02 3.37550e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62738e+04 -1.73683e+03 -2.59505e+05 6.51741e+02 -1.44025e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51014e+04 -8.89233e+04 1.64478e+06 2.94934e+02 -1.86109e+02 Constr. rmsd 3.00758e-06 DD step 45540999 vol min/aver 0.351 load imb.: force 8.9% pme mesh/force 1.092 Step Time 45541000 91082.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47637e+03 2.40248e+04 1.79790e+04 1.55534e+02 3.53423e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.68058e+04 -1.82936e+03 -2.59794e+05 6.44043e+02 -1.44003e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54497e+04 -8.85537e+04 1.64478e+06 2.96799e+02 3.20920e+01 Constr. rmsd 2.99532e-06 DD step 45541999 vol min/aver 0.370 load imb.: force 9.0% pme mesh/force 1.122 Step Time 45542000 91084.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39974e+03 2.44235e+04 1.80247e+04 1.59492e+02 3.50961e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59229e+04 -2.15997e+03 -2.58766e+05 6.31936e+02 -1.43855e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48220e+04 -8.90326e+04 1.64500e+06 2.93439e+02 7.70161e+01 Constr. rmsd 2.93488e-06 DD step 45542999 vol min/aver 0.351 load imb.: force 25.4% pme mesh/force 0.965 Step Time 45543000 91086.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37138e+03 2.44172e+04 1.80203e+04 1.56367e+02 3.39787e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62664e+04 -2.56406e+03 -2.58421e+05 6.25281e+02 -1.43731e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52789e+04 -8.84517e+04 1.64510e+06 2.95885e+02 -2.33902e+02 Constr. rmsd 3.01569e-06 DD step 45543999 vol min/aver 0.371 load imb.: force 12.2% pme mesh/force 1.096 Step Time 45544000 91088.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48739e+03 2.44386e+04 1.79266e+04 2.04791e+02 3.39472e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63246e+04 -2.07638e+03 -2.58849e+05 6.82003e+02 -1.43467e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52038e+04 -8.82632e+04 1.64514e+06 2.95483e+02 2.92382e+01 Constr. rmsd 2.81116e-06 DD step 45544999 vol min/aver 0.363 load imb.: force 12.7% pme mesh/force 1.072 Step Time 45545000 91090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67390e+03 2.45008e+04 1.79985e+04 1.82898e+02 3.29270e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63785e+04 -2.48265e+03 -2.58644e+05 6.25306e+02 -1.43474e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46593e+04 -8.88150e+04 1.64514e+06 2.92568e+02 -2.88358e+02 Constr. rmsd 3.00953e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45545999 vol min/aver 0.375! load imb.: force 10.3% pme mesh/force 1.121 Step Time 45546000 91092.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51683e+03 2.41176e+04 1.81902e+04 1.83689e+02 3.46140e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61799e+04 -1.76623e+03 -2.59677e+05 6.24417e+02 -1.44169e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52951e+04 -8.88742e+04 1.64533e+06 2.95971e+02 2.36188e+02 Constr. rmsd 3.12933e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45546999 vol min/aver 0.364! load imb.: force 9.6% pme mesh/force 1.099 Step Time 45547000 91094.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59897e+03 2.42256e+04 1.81078e+04 1.55682e+02 3.43121e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62024e+04 -2.11964e+03 -2.58466e+05 5.94652e+02 -1.43270e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55342e+04 -8.77354e+04 1.64526e+06 2.97251e+02 2.97624e+02 Constr. rmsd 2.99328e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45547999 vol min/aver 0.359! load imb.: force 11.1% pme mesh/force 1.097 Step Time 45548000 91096.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61183e+03 2.41658e+04 1.79093e+04 1.91828e+02 3.34815e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61751e+04 -1.76382e+03 -2.59616e+05 6.12899e+02 -1.44365e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50014e+04 -8.93637e+04 1.64528e+06 2.94399e+02 -1.94579e+02 Constr. rmsd 3.08411e-06 DD step 45548999 vol min/aver 0.367 load imb.: force 8.4% pme mesh/force 1.060 Step Time 45549000 91098.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55097e+03 2.44044e+04 1.80308e+04 2.16747e+02 3.29559e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59389e+04 -1.97735e+03 -2.58901e+05 6.27235e+02 -1.43814e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55096e+04 -8.83044e+04 1.64529e+06 2.97119e+02 -3.62562e+02 Constr. rmsd 3.09495e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45549999 vol min/aver 0.371! load imb.: force 10.1% pme mesh/force 1.048 Step Time 45550000 91100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50844e+03 2.43968e+04 1.78823e+04 1.63066e+02 3.48555e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60897e+04 -2.06085e+03 -2.58937e+05 6.32061e+02 -1.43840e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51799e+04 -8.86605e+04 1.64536e+06 2.95355e+02 1.48392e+02 Constr. rmsd 3.01393e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45550999 vol min/aver 0.367! load imb.: force 9.3% pme mesh/force 1.040 Step Time 45551000 91102.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34284e+03 2.43015e+04 1.79374e+04 2.05572e+02 3.44693e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61239e+04 -2.54221e+03 -2.58132e+05 6.69758e+02 -1.43646e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60585e+04 -8.75880e+04 1.64535e+06 3.00057e+02 3.71646e+01 Constr. rmsd 3.11869e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45551999 vol min/aver 0.373! load imb.: force 10.7% pme mesh/force 1.049 Step Time 45552000 91104.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49830e+03 2.44655e+04 1.80089e+04 2.18386e+02 3.52976e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61288e+04 -1.38226e+03 -2.59948e+05 5.79648e+02 -1.43901e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57295e+04 -8.81711e+04 1.64543e+06 2.98296e+02 5.34566e+01 Constr. rmsd 3.08866e-06 DD step 45552999 vol min/aver 0.381 load imb.: force 10.4% pme mesh/force 1.091 Step Time 45553000 91106.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62402e+03 2.43615e+04 1.78972e+04 1.96266e+02 3.43707e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56853e+04 -2.59797e+03 -2.58293e+05 6.37095e+02 -1.44053e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55605e+04 -8.84925e+04 1.64532e+06 2.97392e+02 -4.73651e+02 Constr. rmsd 3.15494e-06 DD step 45553999 vol min/aver 0.356 load imb.: force 12.0% pme mesh/force 1.093 Step Time 45554000 91108.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49340e+03 2.43404e+04 1.79577e+04 1.69563e+02 3.38500e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60219e+04 -2.15908e+03 -2.59511e+05 6.24354e+02 -1.44678e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48082e+04 -8.98699e+04 1.64548e+06 2.93365e+02 -3.95988e+02 Constr. rmsd 3.00730e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45554999 vol min/aver 0.362! load imb.: force 11.8% pme mesh/force 1.083 Step Time 45555000 91110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50157e+03 2.44874e+04 1.80655e+04 1.92831e+02 3.46365e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58939e+04 -2.49649e+03 -2.58579e+05 6.25143e+02 -1.43846e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49146e+04 -8.89310e+04 1.64553e+06 2.93934e+02 -2.33061e+01 Constr. rmsd 2.98345e-06 DD step 45555999 vol min/aver 0.368 load imb.: force 10.7% pme mesh/force 1.090 Step Time 45556000 91112.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40083e+03 2.46736e+04 1.79687e+04 1.80201e+02 3.41297e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58833e+04 -2.04309e+03 -2.58799e+05 6.16658e+02 -1.43706e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46237e+04 -8.90827e+04 1.64560e+06 2.92377e+02 3.84932e+01 Constr. rmsd 2.85613e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45556999 vol min/aver 0.370! load imb.: force 8.5% pme mesh/force 1.116 Step Time 45557000 91114.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45110e+03 2.46773e+04 1.83071e+04 2.20814e+02 3.36347e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59702e+04 -1.52503e+03 -2.59334e+05 6.10751e+02 -1.43258e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51604e+04 -8.80979e+04 1.64565e+06 2.95250e+02 1.98462e+02 Constr. rmsd 3.06964e-06 DD step 45557999 vol min/aver 0.379 load imb.: force 8.9% pme mesh/force 1.136 Step Time 45558000 91116.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32005e+03 2.43194e+04 1.80734e+04 1.37644e+02 3.45235e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59935e+04 -2.37714e+03 -2.58521e+05 5.90412e+02 -1.44011e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57472e+04 -8.82639e+04 1.64565e+06 2.98391e+02 2.97079e+02 Constr. rmsd 3.13885e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45558999 vol min/aver 0.377! load imb.: force 12.4% pme mesh/force 1.060 Step Time 45559000 91118.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39559e+03 2.39855e+04 1.79853e+04 1.74503e+02 3.60527e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59368e+04 -2.11514e+03 -2.59354e+05 6.57726e+02 -1.44729e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48692e+04 -8.98593e+04 1.64578e+06 2.93692e+02 4.22596e+02 Constr. rmsd 2.98581e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45559999 vol min/aver 0.374! load imb.: force 8.8% pme mesh/force 1.125 Step Time 45560000 91120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49379e+03 2.41547e+04 1.79564e+04 1.90536e+02 3.47064e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61614e+04 -2.16073e+03 -2.59171e+05 6.05728e+02 -1.44298e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50891e+04 -8.92091e+04 1.64597e+06 2.94869e+02 1.94306e+02 Constr. rmsd 2.95327e-06 DD step 45560999 vol min/aver 0.378 load imb.: force 11.3% pme mesh/force 1.098 Step Time 45561000 91122.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46508e+03 2.42089e+04 1.79066e+04 1.95961e+02 3.46560e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63508e+04 -2.02549e+03 -2.58826e+05 5.78510e+02 -1.43680e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49420e+04 -8.87384e+04 1.64595e+06 2.94081e+02 2.97342e+02 Constr. rmsd 3.05273e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45561999 vol min/aver 0.361! load imb.: force 12.2% pme mesh/force 1.093 Step Time 45562000 91124.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51444e+03 2.45198e+04 1.78877e+04 1.66458e+02 3.48736e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61485e+04 -2.10652e+03 -2.59218e+05 6.60418e+02 -1.43939e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53148e+04 -8.86246e+04 1.64591e+06 2.96076e+02 1.76815e+01 Constr. rmsd 2.99152e-06 DD step 45562999 vol min/aver 0.320 load imb.: force 11.5% pme mesh/force 1.108 Step Time 45563000 91126.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45181e+03 2.38399e+04 1.81343e+04 1.91738e+02 3.48386e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61989e+04 -2.48823e+03 -2.59379e+05 5.83312e+02 -1.44984e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63252e+04 -8.86585e+04 1.64594e+06 3.01485e+02 -2.31187e+02 Constr. rmsd 3.10232e-06 DD step 45563999 vol min/aver 0.359 load imb.: force 9.5% pme mesh/force 1.092 Step Time 45564000 91128.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54612e+03 2.42900e+04 1.79079e+04 2.00243e+02 3.40762e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62050e+04 -1.89318e+03 -2.59423e+05 6.28017e+02 -1.44132e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51588e+04 -8.89730e+04 1.64587e+06 2.95242e+02 -2.83315e+02 Constr. rmsd 3.05500e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45564999 vol min/aver 0.324! load imb.: force 9.5% pme mesh/force 1.113 Step Time 45565000 91130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42497e+03 2.42651e+04 1.78997e+04 1.83067e+02 3.42970e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61529e+04 -1.99078e+03 -2.59271e+05 6.31174e+02 -1.44275e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51659e+04 -8.91090e+04 1.64588e+06 2.95279e+02 1.22100e+01 Constr. rmsd 3.07012e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45565999 vol min/aver 0.323! load imb.: force 11.0% pme mesh/force 1.063 Step Time 45566000 91132.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60807e+03 2.43697e+04 1.77674e+04 2.04169e+02 3.35464e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61360e+04 -2.24572e+03 -2.58740e+05 6.55172e+02 -1.43890e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52962e+04 -8.85942e+04 1.64582e+06 2.95977e+02 -9.73593e+01 Constr. rmsd 3.07312e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45566999 vol min/aver 0.327! load imb.: force 11.4% pme mesh/force 1.091 Step Time 45567000 91134.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55232e+03 2.42714e+04 1.80472e+04 1.98090e+02 3.47569e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60903e+04 -2.13228e+03 -2.58923e+05 6.30913e+02 -1.43789e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59796e+04 -8.78095e+04 1.64585e+06 2.99635e+02 -3.66395e+02 Constr. rmsd 2.96147e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45567999 vol min/aver 0.349! load imb.: force 12.2% pme mesh/force 1.072 Step Time 45568000 91136.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46114e+03 2.44833e+04 1.78790e+04 1.61073e+02 3.39055e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58436e+04 -2.03051e+03 -2.58801e+05 6.54054e+02 -1.43959e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58759e+04 -8.80833e+04 1.64590e+06 2.99080e+02 -2.78988e+02 Constr. rmsd 2.93046e-06 DD step 45568999 vol min/aver 0.365 load imb.: force 11.3% pme mesh/force 1.105 Step Time 45569000 91138.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53133e+03 2.45644e+04 1.80156e+04 1.86955e+02 3.50715e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59442e+04 -2.57057e+03 -2.58966e+05 6.18119e+02 -1.44169e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51622e+04 -8.90072e+04 1.64609e+06 2.95260e+02 -1.93630e+02 Constr. rmsd 3.04401e-06 DD step 45569999 vol min/aver 0.346 load imb.: force 10.5% pme mesh/force 1.045 Step Time 45570000 91140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46222e+03 2.45836e+04 1.80129e+04 2.04707e+02 3.50166e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60529e+04 -2.43181e+03 -2.58413e+05 6.36243e+02 -1.43391e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55894e+04 -8.78014e+04 1.64605e+06 2.97547e+02 -1.33835e+02 Constr. rmsd 3.04813e-06 DD step 45570999 vol min/aver 0.361 load imb.: force 9.9% pme mesh/force 1.072 Step Time 45571000 91142.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48226e+03 2.41353e+04 1.80203e+04 1.76691e+02 3.39254e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58820e+04 -1.90483e+03 -2.59187e+05 6.25877e+02 -1.44377e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49796e+04 -8.93974e+04 1.64619e+06 2.94282e+02 -9.08246e+01 Constr. rmsd 3.12860e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45571999 vol min/aver 0.331! load imb.: force 11.1% pme mesh/force 1.077 Step Time 45572000 91144.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46744e+03 2.46971e+04 1.81014e+04 1.68633e+02 3.52025e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57714e+04 -1.33702e+03 -2.59212e+05 6.15464e+02 -1.43207e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51192e+04 -8.80876e+04 1.64617e+06 2.95029e+02 4.54205e+02 Constr. rmsd 2.89841e-06 DD step 45572999 vol min/aver 0.347 load imb.: force 8.8% pme mesh/force 1.074 Step Time 45573000 91146.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61424e+03 2.42937e+04 1.79080e+04 1.89382e+02 3.45020e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58146e+04 -1.64703e+03 -2.58914e+05 6.40924e+02 -1.43650e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56051e+04 -8.80445e+04 1.64611e+06 2.97631e+02 8.59902e+02 Constr. rmsd 3.21566e-06 DD step 45573999 vol min/aver 0.360 load imb.: force 11.0% pme mesh/force 1.083 Step Time 45574000 91148.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60638e+03 2.43515e+04 1.80742e+04 1.67336e+02 3.54414e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57189e+04 -2.33511e+03 -2.58248e+05 6.81269e+02 -1.43440e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53616e+04 -8.80780e+04 1.64616e+06 2.96327e+02 4.40183e+02 Constr. rmsd 3.10493e-06 DD step 45574999 vol min/aver 0.359 load imb.: force 10.8% pme mesh/force 1.062 Step Time 45575000 91150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57199e+03 2.45615e+04 1.80032e+04 1.68659e+02 3.55515e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59068e+04 -1.90750e+03 -2.58685e+05 6.17498e+02 -1.43208e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54444e+04 -8.77635e+04 1.64615e+06 2.96771e+02 2.61536e+02 Constr. rmsd 2.96340e-06 DD step 45575999 vol min/aver 0.336 load imb.: force 11.2% pme mesh/force 1.118 Step Time 45576000 91152.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32458e+03 2.43975e+04 1.79530e+04 2.02471e+02 3.40344e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59732e+04 -2.06795e+03 -2.59178e+05 6.37176e+02 -1.44354e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55447e+04 -8.88097e+04 1.64616e+06 2.97307e+02 1.12625e+02 Constr. rmsd 3.04779e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45576999 vol min/aver 0.324! load imb.: force 10.8% pme mesh/force 1.066 Step Time 45577000 91154.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46689e+03 2.43546e+04 1.78699e+04 1.89604e+02 3.42978e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61701e+04 -2.19876e+03 -2.58474e+05 6.29353e+02 -1.43562e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57083e+04 -8.78541e+04 1.64612e+06 2.98183e+02 3.27488e+02 Constr. rmsd 3.04037e-06 DD step 45577999 vol min/aver 0.322 load imb.: force 8.7% pme mesh/force 1.059 Step Time 45578000 91156.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36995e+03 2.42912e+04 1.80046e+04 1.82002e+02 3.51768e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60260e+04 -2.73825e+03 -2.58254e+05 6.20138e+02 -1.43980e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53844e+04 -8.85960e+04 1.64620e+06 2.96449e+02 2.15924e+02 Constr. rmsd 3.01222e-06 DD step 45578999 vol min/aver 0.323 load imb.: force 11.0% pme mesh/force 1.042 Step Time 45579000 91158.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50162e+03 2.43101e+04 1.79958e+04 2.00072e+02 3.43399e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60405e+04 -1.65674e+03 -2.59168e+05 5.88482e+02 -1.43754e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60660e+04 -8.76880e+04 1.64626e+06 3.00097e+02 1.69140e+02 Constr. rmsd 3.18131e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45579999 vol min/aver 0.332! load imb.: force 10.4% pme mesh/force 1.044 Step Time 45580000 91160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42303e+03 2.45513e+04 1.78446e+04 2.31525e+02 3.38540e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62031e+04 -1.98481e+03 -2.59093e+05 6.22445e+02 -1.43816e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53789e+04 -8.84373e+04 1.64634e+06 2.96419e+02 3.07933e+01 Constr. rmsd 3.05239e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45580999 vol min/aver 0.323! load imb.: force 9.0% pme mesh/force 1.117 Step Time 45581000 91162.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68480e+03 2.46923e+04 1.80801e+04 1.55862e+02 3.42034e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60622e+04 -2.05645e+03 -2.58736e+05 6.18041e+02 -1.43079e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60885e+04 -8.69908e+04 1.64653e+06 3.00218e+02 1.86128e+02 Constr. rmsd 2.97918e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45581999 vol min/aver 0.346! load imb.: force 10.4% pme mesh/force 1.063 Step Time 45582000 91164.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44676e+03 2.43217e+04 1.79809e+04 1.82931e+02 3.58978e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64577e+04 -1.58633e+03 -2.59987e+05 6.08891e+02 -1.43985e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55614e+04 -8.84234e+04 1.64661e+06 2.97397e+02 1.74005e+02 Constr. rmsd 2.96350e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45582999 vol min/aver 0.348! load imb.: force 11.7% pme mesh/force 1.048 Step Time 45583000 91166.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43984e+03 2.45539e+04 1.80924e+04 1.76727e+02 3.49989e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61807e+04 -3.03640e+03 -2.58377e+05 6.21751e+02 -1.43848e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46092e+04 -8.92392e+04 1.64660e+06 2.92300e+02 -2.00459e+02 Constr. rmsd 2.96443e-06 DD step 45583999 vol min/aver 0.360 load imb.: force 13.0% pme mesh/force 1.053 Step Time 45584000 91168.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38747e+03 2.43368e+04 1.79659e+04 1.93319e+02 3.45884e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62270e+04 -2.48035e+03 -2.59077e+05 5.99119e+02 -1.44389e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58652e+04 -8.85236e+04 1.64673e+06 2.99022e+02 1.98235e+01 Constr. rmsd 3.07100e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45584999 vol min/aver 0.357! load imb.: force 9.2% pme mesh/force 1.103 Step Time 45585000 91170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49997e+03 2.43969e+04 1.80412e+04 1.84473e+02 3.42893e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62422e+04 -1.76070e+03 -2.59694e+05 6.36138e+02 -1.44025e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58448e+04 -8.81805e+04 1.64672e+06 2.98914e+02 -1.28466e+02 Constr. rmsd 3.05218e-06 DD step 45585999 vol min/aver 0.362 load imb.: force 9.6% pme mesh/force 1.059 Step Time 45586000 91172.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49575e+03 2.45405e+04 1.79209e+04 1.67512e+02 3.36619e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58858e+04 -1.54120e+03 -2.60260e+05 6.14319e+02 -1.44810e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57141e+04 -8.90957e+04 1.64674e+06 2.98214e+02 -1.43532e+02 Constr. rmsd 2.98513e-06 DD step 45586999 vol min/aver 0.359 load imb.: force 11.4% pme mesh/force 1.082 Step Time 45587000 91174.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.74559e+03 2.46440e+04 1.80658e+04 2.12557e+02 3.42320e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61118e+04 -2.12036e+03 -2.59244e+05 6.17359e+02 -1.43544e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51962e+04 -8.83482e+04 1.64682e+06 2.95442e+02 -2.46340e+02 Constr. rmsd 3.00592e-06 DD step 45587999 vol min/aver 0.338 load imb.: force 11.0% pme mesh/force 1.042 Step Time 45588000 91176.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31085e+03 2.47215e+04 1.81583e+04 1.66067e+02 3.46127e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59410e+04 -2.96517e+03 -2.57697e+05 6.29915e+02 -1.43274e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58996e+04 -8.73740e+04 1.64671e+06 2.99207e+02 1.63242e+02 Constr. rmsd 2.99311e-06 DD step 45588999 vol min/aver 0.337 load imb.: force 12.0% pme mesh/force 1.057 Step Time 45589000 91178.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66237e+03 2.48564e+04 1.79041e+04 2.39214e+02 3.30592e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59141e+04 -1.89048e+03 -2.57974e+05 5.51469e+02 -1.42431e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.65755e+04 -8.58551e+04 1.64671e+06 3.02825e+02 -4.45520e+01 Constr. rmsd 3.10742e-06 DD step 45589999 vol min/aver 0.315 load imb.: force 10.8% pme mesh/force 1.073 Step Time 45590000 91180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53651e+03 2.45816e+04 1.79500e+04 1.96986e+02 3.41913e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60219e+04 -2.90698e+03 -2.57939e+05 6.12307e+02 -1.43528e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.66642e+04 -8.68638e+04 1.64690e+06 3.03300e+02 -2.88807e+02 Constr. rmsd 3.05771e-06 DD step 45590999 vol min/aver 0.324 load imb.: force 9.8% pme mesh/force 1.074 Step Time 45591000 91182.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53471e+03 2.46184e+04 1.80338e+04 1.84373e+02 3.39214e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60318e+04 -2.62252e+03 -2.58117e+05 6.23267e+02 -1.43321e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57267e+04 -8.75944e+04 1.64687e+06 2.98281e+02 1.20329e+02 Constr. rmsd 3.02044e-06 DD step 45591999 vol min/aver 0.340 load imb.: force 12.6% pme mesh/force 1.057 Step Time 45592000 91184.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52450e+03 2.43347e+04 1.79671e+04 1.93357e+02 3.41383e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60232e+04 -2.60139e+03 -2.58323e+05 6.06171e+02 -1.43861e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53697e+04 -8.84914e+04 1.64686e+06 2.96371e+02 3.12753e+02 Constr. rmsd 3.03394e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 45592999 vol min/aver 0.354! load imb.: force 11.5% pme mesh/force 1.104 Step Time 45593000 91186.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57705e+03 2.42812e+04 1.78514e+04 1.99570e+02 3.34472e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59603e+04 -2.23209e+03 -2.58195e+05 6.05967e+02 -1.43607e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56616e+04 -8.79453e+04 1.64689e+06 2.97933e+02 -1.97588e+02 Constr. rmsd 3.05492e-06 DD step 45593999 vol min/aver 0.361 load imb.: force 10.1% pme mesh/force 1.068 Step Time 45594000 91188.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53303e+03 2.42739e+04 1.80556e+04 1.75131e+02 3.46062e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60955e+04 -2.38448e+03 -2.58539e+05 6.07485e+02 -1.43722e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54050e+04 -8.83170e+04 1.64706e+06 2.96560e+02 -2.26887e+01 Constr. rmsd 3.12233e-06 DD step 45594999 vol min/aver 0.344 load imb.: force 10.6% pme mesh/force 1.076 Step Time 45595000 91190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60115e+03 2.43511e+04 1.78944e+04 2.43348e+02 3.41824e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61318e+04 -2.08365e+03 -2.58844e+05 6.66167e+02 -1.43622e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56641e+04 -8.79577e+04 1.64715e+06 2.97946e+02 -5.35820e+01 Constr. rmsd 3.04657e-06 DD step 45595999 vol min/aver 0.340 load imb.: force 10.1% pme mesh/force 1.120 Step Time 45596000 91192.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55352e+03 2.41229e+04 1.80243e+04 1.55267e+02 3.36646e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62430e+04 -2.49635e+03 -2.58354e+05 6.15114e+02 -1.43770e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52555e+04 -8.85141e+04 1.64712e+06 2.95759e+02 2.83529e+02 Constr. rmsd 3.04489e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 45596999 vol min/aver 0.318! load imb.: force 14.5% pme mesh/force 1.046 Step Time 45597000 91194.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48435e+03 2.39032e+04 1.80166e+04 1.89367e+02 3.33290e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63204e+04 -1.58105e+03 -2.60361e+05 6.69194e+02 -1.45026e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58025e+04 -8.92239e+04 1.64715e+06 2.98687e+02 -2.21609e+02 Constr. rmsd 2.93684e-06 DD step 45597999 vol min/aver 0.360 load imb.: force 11.5% pme mesh/force 1.096 Step Time 45598000 91196.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59125e+03 2.41706e+04 1.80278e+04 1.80624e+02 3.36548e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61919e+04 -3.38403e+03 -2.58019e+05 6.50626e+02 -1.44225e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54702e+04 -8.87545e+04 1.64725e+06 2.96908e+02 -4.51055e+02 Constr. rmsd 2.98584e-06 DD step 45598999 vol min/aver 0.362 load imb.: force 8.7% pme mesh/force 1.108 Step Time 45599000 91198.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49823e+03 2.42747e+04 1.78760e+04 2.11963e+02 3.40052e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63321e+04 -2.51346e+03 -2.59091e+05 5.98449e+02 -1.44413e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54526e+04 -8.89603e+04 1.64729e+06 2.96814e+02 3.43439e+01 Constr. rmsd 3.03743e-06 DD step 45599999 vol min/aver 0.361 load imb.: force 8.2% pme mesh/force 1.078 Step Time 45600000 91200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58992e+03 2.43653e+04 1.78515e+04 1.60748e+02 3.46446e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64044e+04 -2.03071e+03 -2.59096e+05 6.18446e+02 -1.43672e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52164e+04 -8.84560e+04 1.64732e+06 2.95550e+02 -1.08287e+02 Constr. rmsd 3.01339e-06 DD step 45600999 vol min/aver 0.355 load imb.: force 9.5% pme mesh/force 1.088 Step Time 45601000 91202.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35924e+03 2.43027e+04 1.79366e+04 1.50374e+02 3.39180e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63003e+04 -2.36371e+03 -2.58747e+05 6.33471e+02 -1.44036e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51002e+04 -8.89359e+04 1.64739e+06 2.94928e+02 -1.33749e+01 Constr. rmsd 3.01909e-06 DD step 45601999 vol min/aver 0.365 load imb.: force 14.4% pme mesh/force 1.051 Step Time 45602000 91204.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67828e+03 2.46795e+04 1.78913e+04 2.35090e+02 3.41846e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63777e+04 -1.93907e+03 -2.58856e+05 6.15570e+02 -1.42899e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64830e+04 -8.64158e+04 1.64738e+06 3.02330e+02 4.28925e+01 Constr. rmsd 2.97290e-06 DD step 45602999 vol min/aver 0.347 load imb.: force 8.7% pme mesh/force 1.063 Step Time 45603000 91206.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56290e+03 2.46616e+04 1.80856e+04 1.63439e+02 3.51897e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61700e+04 -1.85638e+03 -2.58588e+05 6.76042e+02 -1.42606e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56862e+04 -8.69195e+04 1.64735e+06 2.98064e+02 7.99177e+01 Constr. rmsd 2.95045e-06 DD step 45603999 vol min/aver 0.325 load imb.: force 10.6% pme mesh/force 1.087 Step Time 45604000 91208.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51670e+03 2.47027e+04 1.79108e+04 2.17888e+02 3.48323e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61841e+04 -2.46523e+03 -2.58019e+05 5.99463e+02 -1.42869e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61398e+04 -8.67293e+04 1.64728e+06 3.00492e+02 3.53978e+02 Constr. rmsd 2.95534e-06 DD step 45604999 vol min/aver 0.323 load imb.: force 10.8% pme mesh/force 1.083 Step Time 45605000 91210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29396e+03 2.45050e+04 1.80438e+04 1.68940e+02 3.46405e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60949e+04 -1.23449e+03 -2.59307e+05 6.33279e+02 -1.43338e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59018e+04 -8.74360e+04 1.64736e+06 2.99218e+02 4.59288e+02 Constr. rmsd 3.14904e-06 DD step 45605999 vol min/aver 0.352 load imb.: force 9.2% pme mesh/force 1.084 Step Time 45606000 91212.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50387e+03 2.42222e+04 1.80496e+04 1.84839e+02 3.46995e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63020e+04 -2.75406e+03 -2.57939e+05 6.75677e+02 -1.43285e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55830e+04 -8.77022e+04 1.64739e+06 2.97512e+02 -1.13336e+02 Constr. rmsd 2.97844e-06 DD step 45606999 vol min/aver 0.332 load imb.: force 10.2% pme mesh/force 1.115 Step Time 45607000 91214.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53950e+03 2.42829e+04 1.80958e+04 1.69155e+02 3.32154e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61255e+04 -2.18734e+03 -2.59551e+05 6.60565e+02 -1.44543e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56976e+04 -8.88455e+04 1.64759e+06 2.98126e+02 -2.95362e+02 Constr. rmsd 2.89578e-06 DD step 45607999 vol min/aver 0.312 load imb.: force 11.1% pme mesh/force 1.066 Step Time 45608000 91216.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38596e+03 2.43076e+04 1.79509e+04 2.11809e+02 3.48726e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61310e+04 -1.85240e+03 -2.59853e+05 5.96114e+02 -1.44635e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57179e+04 -8.89170e+04 1.64763e+06 2.98234e+02 -1.21596e+02 Constr. rmsd 2.99762e-06 DD step 45608999 vol min/aver 0.324 load imb.: force 12.9% pme mesh/force 1.089 Step Time 45609000 91218.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32784e+03 2.44775e+04 1.79861e+04 1.75742e+02 3.42805e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62671e+04 -1.57987e+03 -2.59825e+05 6.08435e+02 -1.44134e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54127e+04 -8.87210e+04 1.64765e+06 2.96601e+02 1.03868e+02 Constr. rmsd 3.03757e-06 DD step 45609999 vol min/aver 0.342 load imb.: force 9.5% pme mesh/force 1.101 Step Time 45610000 91220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47492e+03 2.41903e+04 1.79579e+04 2.26784e+02 3.53109e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63251e+04 -2.01895e+03 -2.59897e+05 6.18489e+02 -1.44592e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50415e+04 -8.95500e+04 1.64790e+06 2.94614e+02 3.04744e+02 Constr. rmsd 2.94064e-06 DD step 45610999 vol min/aver 0.345 load imb.: force 9.7% pme mesh/force 1.080 Step Time 45611000 91222.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34374e+03 2.38199e+04 1.80823e+04 2.09144e+02 3.48394e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63188e+04 -2.53065e+03 -2.59261e+05 6.18939e+02 -1.44915e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56898e+04 -8.92252e+04 1.64776e+06 2.98084e+02 8.52584e+01 Constr. rmsd 3.06115e-06 DD step 45611999 vol min/aver 0.368 load imb.: force 10.7% pme mesh/force 1.063 Step Time 45612000 91224.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54347e+03 2.43635e+04 1.79623e+04 1.56580e+02 3.37200e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60606e+04 -1.64112e+03 -2.59670e+05 6.57553e+02 -1.44195e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53080e+04 -8.88870e+04 1.64773e+06 2.96040e+02 -1.24375e+00 Constr. rmsd 3.05964e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45612999 vol min/aver 0.341! load imb.: force 11.2% pme mesh/force 1.119 Step Time 45613000 91226.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51332e+03 2.44541e+04 1.80055e+04 1.67721e+02 3.47080e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60958e+04 -2.06649e+03 -2.58906e+05 5.80916e+02 -1.43685e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44864e+04 -8.91984e+04 1.64782e+06 2.91642e+02 2.98388e+02 Constr. rmsd 3.04090e-06 DD step 45613999 vol min/aver 0.354 load imb.: force 7.7% pme mesh/force 1.095 Step Time 45614000 91228.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59722e+03 2.46616e+04 1.80225e+04 2.06329e+02 3.30372e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60582e+04 -2.91438e+03 -2.57776e+05 6.20458e+02 -1.43220e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52858e+04 -8.79342e+04 1.64782e+06 2.95921e+02 -1.86689e+02 Constr. rmsd 2.96241e-06 DD step 45614999 vol min/aver 0.348 load imb.: force 10.3% pme mesh/force 1.074 Step Time 45615000 91230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40833e+03 2.43949e+04 1.80718e+04 1.62450e+02 3.44103e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60693e+04 -2.54384e+03 -2.58498e+05 5.93040e+02 -1.43901e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46075e+04 -8.92934e+04 1.64792e+06 2.92291e+02 -5.85371e+02 Constr. rmsd 3.10532e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45615999 vol min/aver 0.356! load imb.: force 11.2% pme mesh/force 1.063 Step Time 45616000 91232.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59539e+03 2.43670e+04 1.79898e+04 1.72741e+02 3.51170e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61779e+04 -1.76746e+03 -2.59096e+05 6.26488e+02 -1.43423e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51222e+04 -8.83003e+04 1.64793e+06 2.95046e+02 5.21815e+02 Constr. rmsd 2.93649e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45616999 vol min/aver 0.366! load imb.: force 12.1% pme mesh/force 1.082 Step Time 45617000 91234.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48879e+03 2.46472e+04 1.80919e+04 1.74532e+02 3.49143e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63057e+04 -2.96974e+03 -2.58232e+05 6.48932e+02 -1.43353e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56463e+04 -8.77066e+04 1.64798e+06 2.97851e+02 -2.18343e+02 Constr. rmsd 2.94109e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45617999 vol min/aver 0.365! load imb.: force 11.0% pme mesh/force 1.101 Step Time 45618000 91236.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53875e+03 2.46212e+04 1.80080e+04 1.95409e+02 3.39399e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60417e+04 -1.92047e+03 -2.58601e+05 6.41232e+02 -1.43081e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61995e+04 -8.68818e+04 1.64783e+06 3.00812e+02 -2.20749e+02 Constr. rmsd 3.16768e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 45618999 vol min/aver 0.361! load imb.: force 8.7% pme mesh/force 1.072 Step Time 45619000 91238.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42271e+03 2.45317e+04 1.78078e+04 1.79366e+02 3.26829e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56557e+04 -2.40924e+03 -2.57996e+05 6.25550e+02 -1.43914e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53778e+04 -8.85365e+04 1.64780e+06 2.96414e+02 -1.46238e+02 Constr. rmsd 3.00571e-06 DD step 45619999 vol min/aver 0.347 load imb.: force 11.9% pme mesh/force 1.089 Step Time 45620000 91240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56092e+03 2.37798e+04 1.76311e+04 2.03847e+02 3.44853e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61021e+04 -1.56852e+03 -2.59626e+05 6.18510e+02 -1.44850e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53323e+04 -8.95179e+04 1.64796e+06 2.96170e+02 1.37919e+01 Constr. rmsd 2.87300e-06 DD step 45620999 vol min/aver 0.309 load imb.: force 11.7% pme mesh/force 1.087 Step Time 45621000 91242.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42627e+03 2.40552e+04 1.78266e+04 2.07371e+02 3.37872e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63267e+04 -1.88695e+03 -2.59752e+05 6.14331e+02 -1.44804e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52185e+04 -8.95858e+04 1.64795e+06 2.95561e+02 -8.88928e+01 Constr. rmsd 3.04632e-06 DD step 45621999 vol min/aver 0.288 load imb.: force 14.3% pme mesh/force 1.084 Step Time 45622000 91244.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41711e+03 2.43290e+04 1.77611e+04 1.56735e+02 3.48149e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61229e+04 -2.15210e+03 -2.58719e+05 6.49445e+02 -1.43954e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44632e+04 -8.94904e+04 1.64806e+06 2.91519e+02 3.21445e+02 Constr. rmsd 2.89476e-06 DD step 45622999 vol min/aver 0.281 load imb.: force 11.8% pme mesh/force 1.098 Step Time 45623000 91246.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53680e+03 2.44784e+04 1.78603e+04 2.15559e+02 3.38979e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59332e+04 -1.65130e+03 -2.59118e+05 6.03460e+02 -1.43752e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49635e+04 -8.87884e+04 1.64817e+06 2.94196e+02 3.21168e+02 Constr. rmsd 2.92836e-06 DD step 45623999 vol min/aver 0.287 load imb.: force 11.9% pme mesh/force 1.053 Step Time 45624000 91248.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32141e+03 2.48835e+04 1.79104e+04 1.72342e+02 3.42016e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60796e+04 -2.43459e+03 -2.59594e+05 6.62572e+02 -1.44578e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55304e+04 -8.90479e+04 1.64838e+06 2.97231e+02 -1.77513e+02 Constr. rmsd 3.05705e-06 DD step 45624999 vol min/aver 0.286 load imb.: force 11.0% pme mesh/force 1.085 Step Time 45625000 91250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67630e+03 2.44367e+04 1.78115e+04 2.21587e+02 3.43682e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63683e+04 -1.92540e+03 -2.59363e+05 6.66184e+02 -1.43671e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52608e+04 -8.84101e+04 1.64823e+06 2.95788e+02 -1.21964e+02 Constr. rmsd 3.09560e-06 DD step 45625999 vol min/aver 0.296 load imb.: force 9.7% pme mesh/force 1.096 Step Time 45626000 91252.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61322e+03 2.42898e+04 1.80761e+04 1.79538e+02 3.47887e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62856e+04 -2.07959e+03 -2.59091e+05 6.37864e+02 -1.43609e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53143e+04 -8.82952e+04 1.64838e+06 2.96074e+02 -2.73400e+02 Constr. rmsd 3.14607e-06 DD step 45626999 vol min/aver 0.301 load imb.: force 10.3% pme mesh/force 1.110 Step Time 45627000 91254.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40852e+03 2.44202e+04 1.80984e+04 1.48365e+02 3.36780e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62655e+04 -2.26843e+03 -2.58440e+05 6.12332e+02 -1.43388e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52329e+04 -8.81546e+04 1.64830e+06 2.95638e+02 -1.49404e+02 Constr. rmsd 2.91135e-06 DD step 45627999 vol min/aver 0.323 load imb.: force 10.9% pme mesh/force 1.097 Step Time 45628000 91256.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66691e+03 2.45820e+04 1.80222e+04 1.77717e+02 3.39148e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61414e+04 -1.91749e+03 -2.58733e+05 6.45545e+02 -1.43024e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55880e+04 -8.74357e+04 1.64833e+06 2.97539e+02 -2.80616e+02 Constr. rmsd 3.05057e-06 DD step 45628999 vol min/aver 0.328 load imb.: force 10.7% pme mesh/force 1.063 Step Time 45629000 91258.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48969e+03 2.47175e+04 1.79289e+04 1.95016e+02 3.42935e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62834e+04 -2.26198e+03 -2.58808e+05 6.58563e+02 -1.43368e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52187e+04 -8.81493e+04 1.64844e+06 2.95562e+02 1.35052e+02 Constr. rmsd 3.02831e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45629999 vol min/aver 0.299! load imb.: force 10.6% pme mesh/force 1.079 Step Time 45630000 91260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69908e+03 2.44920e+04 1.80153e+04 1.58597e+02 3.37375e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60009e+04 -2.39929e+03 -2.58392e+05 6.38724e+02 -1.43413e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56116e+04 -8.78018e+04 1.64851e+06 2.97665e+02 -4.70757e+02 Constr. rmsd 2.93916e-06 DD step 45630999 vol min/aver 0.284 load imb.: force 8.0% pme mesh/force 1.079 Step Time 45631000 91262.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47704e+03 2.42043e+04 1.79563e+04 1.67784e+02 3.37661e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61001e+04 -2.28487e+03 -2.58366e+05 6.21547e+02 -1.43747e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58915e+04 -8.78553e+04 1.64844e+06 2.99163e+02 -5.38120e+02 Constr. rmsd 3.09917e-06 DD step 45631999 vol min/aver 0.300 load imb.: force 11.4% pme mesh/force 1.114 Step Time 45632000 91264.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48008e+03 2.44090e+04 1.79185e+04 2.11984e+02 3.38787e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62182e+04 -2.10623e+03 -2.58918e+05 6.65400e+02 -1.43733e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51853e+04 -8.85476e+04 1.64849e+06 2.95384e+02 -3.39997e+02 Constr. rmsd 3.01224e-06 DD step 45632999 vol min/aver 0.308 load imb.: force 10.5% pme mesh/force 1.095 Step Time 45633000 91266.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60803e+03 2.43707e+04 1.80165e+04 1.94429e+02 3.37262e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61194e+04 -2.27649e+03 -2.59055e+05 5.64370e+02 -1.44085e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46764e+04 -8.94091e+04 1.64864e+06 2.92660e+02 -1.15559e+02 Constr. rmsd 2.99075e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45633999 vol min/aver 0.314! load imb.: force 11.9% pme mesh/force 1.088 Step Time 45634000 91268.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45920e+03 2.44848e+04 1.79519e+04 2.08907e+02 3.31286e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61068e+04 -2.10159e+03 -2.59062e+05 6.19704e+02 -1.44020e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56910e+04 -8.83289e+04 1.64857e+06 2.98090e+02 -5.10050e+02 Constr. rmsd 2.92023e-06 DD step 45634999 vol min/aver 0.311 load imb.: force 10.0% pme mesh/force 1.086 Step Time 45635000 91270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50302e+03 2.41619e+04 1.79359e+04 1.91946e+02 3.45487e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62620e+04 -2.09577e+03 -2.59161e+05 6.29074e+02 -1.44118e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45576e+04 -8.95602e+04 1.64859e+06 2.92024e+02 9.34827e+01 Constr. rmsd 2.96072e-06 DD step 45635999 vol min/aver 0.316 load imb.: force 12.1% pme mesh/force 1.097 Step Time 45636000 91272.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47121e+03 2.42485e+04 1.79364e+04 1.66520e+02 3.35638e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62897e+04 -1.42867e+03 -2.59924e+05 6.09664e+02 -1.44274e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44433e+04 -8.98309e+04 1.64860e+06 2.91412e+02 3.45362e+02 Constr. rmsd 2.96249e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45636999 vol min/aver 0.351! load imb.: force 9.5% pme mesh/force 1.108 Step Time 45637000 91274.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33662e+03 2.41612e+04 1.79160e+04 1.95539e+02 3.41280e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60714e+04 -2.27040e+03 -2.59488e+05 6.05902e+02 -1.45059e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42273e+04 -9.08315e+04 1.64846e+06 2.90256e+02 -2.57339e+02 Constr. rmsd 2.98241e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45637999 vol min/aver 0.336! load imb.: force 11.3% pme mesh/force 1.088 Step Time 45638000 91276.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45301e+03 2.44151e+04 1.79537e+04 1.80556e+02 3.38330e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60022e+04 -1.92156e+03 -2.59844e+05 6.50562e+02 -1.44727e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45750e+04 -9.01523e+04 1.64865e+06 2.92117e+02 -3.48233e+01 Constr. rmsd 2.86241e-06 DD step 45638999 vol min/aver 0.342 load imb.: force 10.7% pme mesh/force 1.088 Step Time 45639000 91278.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.75759e+03 2.41239e+04 1.80268e+04 1.67207e+02 3.36103e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62585e+04 -2.23917e+03 -2.58548e+05 6.14674e+02 -1.43477e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56468e+04 -8.78302e+04 1.64878e+06 2.97854e+02 -3.98503e+02 Constr. rmsd 3.25404e-06 DD step 45639999 vol min/aver 0.348 load imb.: force 16.6% pme mesh/force 1.025 Step Time 45640000 91280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63064e+03 2.41118e+04 1.80632e+04 1.70482e+02 3.41052e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61515e+04 -1.57518e+03 -2.59491e+05 6.07833e+02 -1.43920e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57245e+04 -8.81952e+04 1.64884e+06 2.98270e+02 1.66039e+02 Constr. rmsd 3.20545e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45640999 vol min/aver 0.351! load imb.: force 14.3% pme mesh/force 1.054 Step Time 45641000 91282.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52782e+03 2.46000e+04 1.79411e+04 1.76113e+02 3.45393e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60269e+04 -1.57159e+03 -2.59568e+05 6.41205e+02 -1.43772e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47070e+04 -8.90650e+04 1.64890e+06 2.92824e+02 2.11200e+01 Constr. rmsd 3.06789e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45641999 vol min/aver 0.375! load imb.: force 8.6% pme mesh/force 1.126 Step Time 45642000 91284.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67763e+03 2.46975e+04 1.79338e+04 1.85465e+02 3.44333e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61477e+04 -1.56622e+03 -2.60060e+05 6.23227e+02 -1.43918e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60460e+04 -8.78715e+04 1.64905e+06 2.99991e+02 3.25306e+02 Constr. rmsd 3.05479e-06 DD step 45642999 vol min/aver 0.370 load imb.: force 9.2% pme mesh/force 1.106 Step Time 45643000 91286.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49840e+03 2.40611e+04 1.79847e+04 1.88799e+02 3.47844e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61220e+04 -2.12873e+03 -2.58619e+05 6.29348e+02 -1.43785e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55435e+04 -8.82413e+04 1.64901e+06 2.97301e+02 1.21030e+02 Constr. rmsd 3.08058e-06 DD step 45643999 vol min/aver 0.357 load imb.: force 14.4% pme mesh/force 1.118 Step Time 45644000 91288.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58325e+03 2.41322e+04 1.78701e+04 2.05628e+02 3.55145e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63637e+04 -2.58818e+03 -2.58678e+05 6.16567e+02 -1.43943e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57086e+04 -8.82349e+04 1.64911e+06 2.98184e+02 3.41094e+02 Constr. rmsd 3.09091e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 45644999 vol min/aver 0.359! load imb.: force 12.6% pme mesh/force 1.078 Step Time 45645000 91290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58264e+03 2.43073e+04 1.77616e+04 2.38523e+02 3.43448e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61661e+04 -1.66172e+03 -2.59953e+05 6.19773e+02 -1.44505e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49510e+04 -8.95537e+04 1.64926e+06 2.94129e+02 -2.64384e+02 Constr. rmsd 3.11056e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45645999 vol min/aver 0.364! load imb.: force 11.1% pme mesh/force 1.099 Step Time 45646000 91292.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45368e+03 2.40595e+04 1.76791e+04 1.95004e+02 3.53708e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66062e+04 -2.17062e+03 -2.59715e+05 6.52750e+02 -1.44702e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42067e+04 -9.04952e+04 1.64935e+06 2.90145e+02 2.16889e+02 Constr. rmsd 2.90950e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45646999 vol min/aver 0.350! load imb.: force 7.4% pme mesh/force 1.108 Step Time 45647000 91294.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50443e+03 2.39276e+04 1.78114e+04 1.99390e+02 3.37120e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63728e+04 -1.81374e+03 -2.60984e+05 6.10673e+02 -1.46000e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48051e+04 -9.11950e+04 1.64935e+06 2.93349e+02 -9.47623e+00 Constr. rmsd 3.00881e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45647999 vol min/aver 0.345! load imb.: force 11.2% pme mesh/force 1.096 Step Time 45648000 91296.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58809e+03 2.45014e+04 1.77915e+04 1.67952e+02 3.37953e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61057e+04 -1.96111e+03 -2.59544e+05 6.07225e+02 -1.44364e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43883e+04 -8.99755e+04 1.64943e+06 2.91118e+02 2.87923e+02 Constr. rmsd 2.87398e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45648999 vol min/aver 0.353! load imb.: force 10.7% pme mesh/force 1.110 Step Time 45649000 91298.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32296e+03 2.39216e+04 1.77890e+04 2.11754e+02 3.42838e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63630e+04 -2.80042e+03 -2.59400e+05 6.20351e+02 -1.45544e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47438e+04 -9.08000e+04 1.64950e+06 2.93020e+02 1.02306e+02 Constr. rmsd 2.98373e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45649999 vol min/aver 0.349! load imb.: force 9.6% pme mesh/force 1.084 Step Time 45650000 91300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56351e+03 2.41059e+04 1.79037e+04 1.59656e+02 3.37021e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62310e+04 -2.67132e+03 -2.59278e+05 6.24889e+02 -1.44990e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47799e+04 -9.02103e+04 1.64944e+06 2.93214e+02 -5.53334e+02 Constr. rmsd 2.98355e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 45650999 vol min/aver 0.313! load imb.: force 20.6% pme mesh/force 1.098 Step Time 45651000 91302.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41086e+03 2.40722e+04 1.79053e+04 1.55505e+02 3.37110e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61455e+04 -2.02250e+03 -2.60067e+05 6.38268e+02 -1.45390e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53221e+04 -9.00683e+04 1.64945e+06 2.96116e+02 4.19099e+01 Constr. rmsd 3.08396e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 45651999 vol min/aver 0.344! load imb.: force 11.4% pme mesh/force 1.058 Step Time 45652000 91304.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35077e+03 2.42885e+04 1.79512e+04 1.89840e+02 3.28669e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60049e+04 -1.70812e+03 -2.59861e+05 6.09164e+02 -1.44889e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.40727e+04 -9.08158e+04 1.64936e+06 2.89428e+02 -2.06579e+02 Constr. rmsd 2.98203e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 45652999 vol min/aver 0.313! load imb.: force 8.3% pme mesh/force 1.097 Step Time 45653000 91306.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40962e+03 2.44078e+04 1.77925e+04 1.68987e+02 3.37135e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59977e+04 -1.92700e+03 -2.59238e+05 6.22218e+02 -1.44395e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55305e+04 -8.88644e+04 1.64938e+06 2.97231e+02 3.65070e+02 Constr. rmsd 3.11453e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45653999 vol min/aver 0.322! load imb.: force 12.3% pme mesh/force 1.091 Step Time 45654000 91308.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66324e+03 2.44412e+04 1.78102e+04 1.87292e+02 3.37261e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59546e+04 -1.66974e+03 -2.59677e+05 6.35961e+02 -1.44282e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51010e+04 -8.91808e+04 1.64947e+06 2.94932e+02 -1.33618e+02 Constr. rmsd 2.99231e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45654999 vol min/aver 0.320! load imb.: force 11.5% pme mesh/force 1.095 Step Time 45655000 91310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62395e+03 2.45904e+04 1.78572e+04 1.72580e+02 3.27901e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61188e+04 -2.53786e+03 -2.58898e+05 6.22888e+02 -1.44171e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49332e+04 -8.92382e+04 1.64957e+06 2.94034e+02 -1.43375e+02 Constr. rmsd 2.99101e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45655999 vol min/aver 0.351! load imb.: force 8.4% pme mesh/force 1.065 Step Time 45656000 91312.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42436e+03 2.42266e+04 1.79570e+04 1.63617e+02 3.51805e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62382e+04 -1.76142e+03 -2.59843e+05 6.42412e+02 -1.44434e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42887e+04 -9.01452e+04 1.64972e+06 2.90584e+02 4.45294e+02 Constr. rmsd 2.86454e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45656999 vol min/aver 0.330! load imb.: force 10.9% pme mesh/force 1.058 Step Time 45657000 91314.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50106e+03 2.41835e+04 1.80100e+04 1.83634e+02 3.47426e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60288e+04 -1.94726e+03 -2.59770e+05 6.14709e+02 -1.44721e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46709e+04 -9.00502e+04 1.64983e+06 2.92630e+02 6.63176e+01 Constr. rmsd 2.96550e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45657999 vol min/aver 0.347! load imb.: force 10.8% pme mesh/force 1.108 Step Time 45658000 91316.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37396e+03 2.42774e+04 1.79386e+04 1.71679e+02 3.29895e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60456e+04 -2.07082e+03 -2.59901e+05 6.04475e+02 -1.45261e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55088e+04 -8.97522e+04 1.64976e+06 2.97115e+02 -1.17516e+01 Constr. rmsd 3.07654e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45658999 vol min/aver 0.349! load imb.: force 10.3% pme mesh/force 1.103 Step Time 45659000 91318.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53904e+03 2.45859e+04 1.79323e+04 2.08161e+02 3.43155e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61787e+04 -2.38111e+03 -2.58912e+05 6.46931e+02 -1.43771e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53297e+04 -8.84409e+04 1.64967e+06 2.96156e+02 6.47814e+01 Constr. rmsd 3.12545e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45659999 vol min/aver 0.369! load imb.: force 15.4% pme mesh/force 1.104 Step Time 45660000 91320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58519e+03 2.43722e+04 1.80648e+04 2.02563e+02 3.33626e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62272e+04 -1.93474e+03 -2.59201e+05 6.37679e+02 -1.43709e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46650e+04 -8.90444e+04 1.64975e+06 2.92598e+02 -1.19913e+02 Constr. rmsd 3.00668e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45660999 vol min/aver 0.377! load imb.: force 9.2% pme mesh/force 1.106 Step Time 45661000 91322.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36323e+03 2.43630e+04 1.79661e+04 1.95900e+02 3.35897e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61403e+04 -2.97299e+03 -2.57816e+05 5.91527e+02 -1.43810e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50070e+04 -8.88035e+04 1.64979e+06 2.94429e+02 -6.40488e+02 Constr. rmsd 3.02380e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45661999 vol min/aver 0.362! load imb.: force 10.9% pme mesh/force 1.083 Step Time 45662000 91324.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40511e+03 2.46813e+04 1.80209e+04 1.73655e+02 3.52758e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63304e+04 -2.20260e+03 -2.59291e+05 6.15203e+02 -1.43740e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57830e+04 -8.79569e+04 1.64971e+06 2.98583e+02 3.39175e+02 Constr. rmsd 3.02523e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45662999 vol min/aver 0.380! load imb.: force 10.8% pme mesh/force 1.092 Step Time 45663000 91326.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40338e+03 2.43544e+04 1.78582e+04 1.70228e+02 3.41647e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63557e+04 -2.11761e+03 -2.59885e+05 6.13869e+02 -1.44830e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58376e+04 -8.89926e+04 1.64980e+06 2.98875e+02 3.63050e+02 Constr. rmsd 3.02484e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45663999 vol min/aver 0.375! load imb.: force 11.4% pme mesh/force 1.110 Step Time 45664000 91328.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23702e+03 2.45284e+04 1.78928e+04 1.48184e+02 3.46151e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65544e+04 -1.99290e+03 -2.59210e+05 6.43023e+02 -1.43737e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54418e+04 -8.82953e+04 1.64975e+06 2.96757e+02 2.46167e+02 Constr. rmsd 3.02610e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45664999 vol min/aver 0.357! load imb.: force 12.4% pme mesh/force 1.089 Step Time 45665000 91330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57993e+03 2.46053e+04 1.78466e+04 1.74461e+02 3.46326e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62319e+04 -2.05146e+03 -2.59344e+05 6.73185e+02 -1.43821e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53730e+04 -8.84477e+04 1.64975e+06 2.96388e+02 -5.54440e+01 Constr. rmsd 2.94316e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45665999 vol min/aver 0.341! load imb.: force 13.2% pme mesh/force 1.071 Step Time 45666000 91332.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36998e+03 2.40411e+04 1.79470e+04 1.54699e+02 3.46019e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66366e+04 -2.38225e+03 -2.59818e+05 6.68698e+02 -1.44922e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52017e+04 -8.97200e+04 1.64984e+06 2.95471e+02 1.56227e+02 Constr. rmsd 3.01220e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45666999 vol min/aver 0.334! load imb.: force 10.6% pme mesh/force 1.045 Step Time 45667000 91334.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47850e+03 2.44089e+04 1.81291e+04 1.75428e+02 3.43259e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63938e+04 -1.72055e+03 -2.60501e+05 6.44977e+02 -1.44558e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53658e+04 -8.91923e+04 1.64995e+06 2.96350e+02 1.52868e+02 Constr. rmsd 3.11858e-06 DD step 45667999 vol min/aver 0.353 load imb.: force 8.4% pme mesh/force 1.097 Step Time 45668000 91336.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63485e+03 2.44924e+04 1.80502e+04 1.68446e+02 3.34377e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62130e+04 -1.95379e+03 -2.59632e+05 5.80013e+02 -1.44103e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58239e+04 -8.82795e+04 1.65000e+06 2.98802e+02 7.24706e+01 Constr. rmsd 2.97105e-06 DD step 45668999 vol min/aver 0.348 load imb.: force 15.8% pme mesh/force 1.024 Step Time 45669000 91338.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41215e+03 2.43440e+04 1.78965e+04 2.00866e+02 3.47026e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62222e+04 -2.87973e+03 -2.57964e+05 6.23428e+02 -1.43674e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54676e+04 -8.82064e+04 1.64994e+06 2.96894e+02 -3.49016e+02 Constr. rmsd 3.19248e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45669999 vol min/aver 0.364! load imb.: force 25.0% pme mesh/force 1.016 Step Time 45670000 91340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55220e+03 2.44450e+04 1.78978e+04 1.69665e+02 3.24487e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64145e+04 -1.85292e+03 -2.59764e+05 6.05615e+02 -1.44287e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44996e+04 -8.97878e+04 1.65015e+06 2.91713e+02 -3.86787e+02 Constr. rmsd 2.95464e-06 DD step 45670999 vol min/aver 0.332 load imb.: force 13.0% pme mesh/force 1.123 Step Time 45671000 91342.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67132e+03 2.45680e+04 1.79316e+04 1.78349e+02 3.38429e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62619e+04 -2.08601e+03 -2.59271e+05 5.99930e+02 -1.43761e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51035e+04 -8.86578e+04 1.65011e+06 2.94945e+02 6.50113e+01 Constr. rmsd 2.94696e-06 DD step 45671999 vol min/aver 0.344 load imb.: force 9.8% pme mesh/force 1.116 Step Time 45672000 91344.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47367e+03 2.43658e+04 1.78748e+04 1.73507e+02 3.47889e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63366e+04 -2.33012e+03 -2.59540e+05 6.19079e+02 -1.44547e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53386e+04 -8.92087e+04 1.65017e+06 2.96204e+02 5.65852e+01 Constr. rmsd 3.10166e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45672999 vol min/aver 0.363! load imb.: force 8.1% pme mesh/force 1.125 Step Time 45673000 91346.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32807e+03 2.38212e+04 1.80055e+04 1.76781e+02 3.51149e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65078e+04 -2.15476e+03 -2.60340e+05 5.94053e+02 -1.45550e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51014e+04 -9.04489e+04 1.65026e+06 2.94934e+02 5.67131e+02 Constr. rmsd 2.86366e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45673999 vol min/aver 0.365! load imb.: force 12.2% pme mesh/force 1.094 Step Time 45674000 91348.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42424e+03 2.39294e+04 1.78505e+04 1.92229e+02 3.34300e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62797e+04 -2.64864e+03 -2.58923e+05 5.91045e+02 -1.44961e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50263e+04 -8.99351e+04 1.65015e+06 2.94533e+02 -3.37079e+02 Constr. rmsd 3.05814e-06 DD step 45674999 vol min/aver 0.362 load imb.: force 9.5% pme mesh/force 1.098 Step Time 45675000 91350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37516e+03 2.47468e+04 1.81302e+04 1.80269e+02 3.45661e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61296e+04 -1.75083e+03 -2.59381e+05 6.08414e+02 -1.43504e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55745e+04 -8.79297e+04 1.65022e+06 2.97467e+02 2.75124e+02 Constr. rmsd 2.95865e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45675999 vol min/aver 0.347! load imb.: force 12.0% pme mesh/force 1.060 Step Time 45676000 91352.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41632e+03 2.44875e+04 1.78410e+04 1.65919e+02 3.31227e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62335e+04 -1.98578e+03 -2.59526e+05 6.36356e+02 -1.44418e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43656e+04 -9.00529e+04 1.65030e+06 2.90996e+02 -3.62107e+02 Constr. rmsd 2.97091e-06 DD step 45676999 vol min/aver 0.353 load imb.: force 10.5% pme mesh/force 1.055 Step Time 45677000 91354.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35623e+03 2.39430e+04 1.78372e+04 2.01138e+02 3.38651e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66504e+04 -1.75195e+03 -2.59930e+05 6.14820e+02 -1.44693e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49510e+04 -8.97417e+04 1.65017e+06 2.94129e+02 -2.07020e+02 Constr. rmsd 3.01540e-06 DD step 45677999 vol min/aver 0.349 load imb.: force 8.3% pme mesh/force 1.099 Step Time 45678000 91356.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29653e+03 2.42904e+04 1.79291e+04 2.05439e+02 3.36970e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63672e+04 -2.05826e+03 -2.59613e+05 6.49732e+02 -1.44563e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54128e+04 -8.91503e+04 1.65020e+06 2.96601e+02 -1.81047e+02 Constr. rmsd 3.14104e-06 DD step 45678999 vol min/aver 0.348 load imb.: force 9.4% pme mesh/force 1.078 Step Time 45679000 91358.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59018e+03 2.44776e+04 1.80760e+04 1.85895e+02 3.45069e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62525e+04 -2.26455e+03 -2.59506e+05 6.43531e+02 -1.44095e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55232e+04 -8.85713e+04 1.65034e+06 2.97192e+02 1.26285e+02 Constr. rmsd 2.86252e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45679999 vol min/aver 0.351! load imb.: force 10.3% pme mesh/force 1.094 Step Time 45680000 91360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42641e+03 2.41811e+04 1.79494e+04 1.91338e+02 3.46406e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60958e+04 -2.21238e+03 -2.58974e+05 6.05385e+02 -1.44273e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49122e+04 -8.93603e+04 1.65032e+06 2.93922e+02 2.93244e+02 Constr. rmsd 3.05678e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 45680999 vol min/aver 0.334! load imb.: force 9.8% pme mesh/force 1.079 Step Time 45681000 91362.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72802e+03 2.44026e+04 1.77675e+04 1.56013e+02 3.36809e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62190e+04 -2.53882e+03 -2.59070e+05 6.09747e+02 -1.44358e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56166e+04 -8.87413e+04 1.65030e+06 2.97692e+02 -5.11474e+02 Constr. rmsd 2.86929e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45681999 vol min/aver 0.332! load imb.: force 11.4% pme mesh/force 1.094 Step Time 45682000 91364.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53802e+03 2.44776e+04 1.79590e+04 2.05815e+02 3.45750e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65995e+04 -2.51043e+03 -2.59021e+05 6.05271e+02 -1.43689e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58442e+04 -8.78450e+04 1.65035e+06 2.98910e+02 -1.37892e+02 Constr. rmsd 2.97616e-06 DD step 45682999 vol min/aver 0.331 load imb.: force 13.3% pme mesh/force 1.119 Step Time 45683000 91366.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47445e+03 2.43014e+04 1.78252e+04 2.19466e+02 3.40101e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62030e+04 -2.45274e+03 -2.58550e+05 6.10053e+02 -1.43968e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48029e+04 -8.91654e+04 1.65036e+06 2.93337e+02 -4.44709e+02 Constr. rmsd 2.95203e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45683999 vol min/aver 0.324! load imb.: force 11.9% pme mesh/force 1.078 Step Time 45684000 91368.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49774e+03 2.42062e+04 1.78882e+04 1.80388e+02 3.36857e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62901e+04 -1.88482e+03 -2.59650e+05 6.34524e+02 -1.44469e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45642e+04 -8.99047e+04 1.65035e+06 2.92059e+02 1.41613e+02 Constr. rmsd 3.09908e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45684999 vol min/aver 0.337! load imb.: force 10.8% pme mesh/force 1.075 Step Time 45685000 91370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45860e+03 2.45147e+04 1.78666e+04 1.76198e+02 3.40418e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63999e+04 -2.05866e+03 -2.59518e+05 6.19760e+02 -1.44136e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47506e+04 -8.93857e+04 1.65052e+06 2.93057e+02 4.03769e+02 Constr. rmsd 2.89789e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45685999 vol min/aver 0.347! load imb.: force 8.5% pme mesh/force 1.128 Step Time 45686000 91372.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36681e+03 2.44541e+04 1.78845e+04 1.88389e+02 3.55628e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65458e+04 -2.41461e+03 -2.58856e+05 6.26642e+02 -1.43648e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55073e+04 -8.81409e+04 1.65057e+06 2.97107e+02 2.79703e+02 Constr. rmsd 3.08305e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45686999 vol min/aver 0.337! load imb.: force 9.9% pme mesh/force 1.066 Step Time 45687000 91374.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24130e+03 2.45399e+04 1.78849e+04 1.82960e+02 3.37630e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64975e+04 -1.66883e+03 -2.59718e+05 6.00845e+02 -1.44063e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57512e+04 -8.83121e+04 1.65044e+06 2.98413e+02 2.17148e+02 Constr. rmsd 3.00451e-06 DD step 45687999 vol min/aver 0.327 load imb.: force 13.2% pme mesh/force 1.053 Step Time 45688000 91376.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49378e+03 2.43622e+04 1.80819e+04 1.42448e+02 3.50671e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62609e+04 -2.46210e+03 -2.58774e+05 6.41171e+02 -1.43747e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53629e+04 -8.83841e+04 1.65052e+06 2.96334e+02 -4.81782e+02 Constr. rmsd 3.06124e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45688999 vol min/aver 0.370! load imb.: force 10.5% pme mesh/force 1.110 Step Time 45689000 91378.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35130e+03 2.42561e+04 1.78492e+04 1.57517e+02 3.51922e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65456e+04 -2.45773e+03 -2.58797e+05 6.93086e+02 -1.43882e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55181e+04 -8.83641e+04 1.65059e+06 2.97165e+02 1.16828e+02 Constr. rmsd 2.98128e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45689999 vol min/aver 0.354! load imb.: force 9.4% pme mesh/force 1.077 Step Time 45690000 91380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48732e+03 2.43883e+04 1.82390e+04 1.75738e+02 3.43506e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62841e+04 -2.48580e+03 -2.58937e+05 5.92878e+02 -1.43820e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58702e+04 -8.79501e+04 1.65071e+06 2.99049e+02 -4.26816e+02 Constr. rmsd 2.95778e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45690999 vol min/aver 0.345! load imb.: force 12.7% pme mesh/force 1.042 Step Time 45691000 91382.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52802e+03 2.43966e+04 1.81081e+04 1.72689e+02 3.47042e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63831e+04 -2.74323e+03 -2.58769e+05 6.28334e+02 -1.43825e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55712e+04 -8.82535e+04 1.65096e+06 2.97449e+02 -1.04285e+01 Constr. rmsd 2.98454e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45691999 vol min/aver 0.332! load imb.: force 12.7% pme mesh/force 1.111 Step Time 45692000 91384.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43354e+03 2.39762e+04 1.81600e+04 1.78411e+02 3.30288e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62242e+04 -2.29141e+03 -2.59370e+05 6.65169e+02 -1.44721e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51601e+04 -8.95607e+04 1.65071e+06 2.95248e+02 5.33648e+02 Constr. rmsd 2.93257e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45692999 vol min/aver 0.345! load imb.: force 12.9% pme mesh/force 1.086 Step Time 45693000 91386.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51804e+03 2.42748e+04 1.79925e+04 1.71331e+02 3.39164e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63665e+04 -1.65176e+03 -2.60519e+05 6.29082e+02 -1.44827e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53387e+04 -8.94879e+04 1.65086e+06 2.96205e+02 2.23615e+02 Constr. rmsd 2.95346e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45693999 vol min/aver 0.343! load imb.: force 9.7% pme mesh/force 1.060 Step Time 45694000 91388.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50768e+03 2.44144e+04 1.82030e+04 1.90008e+02 3.50790e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61764e+04 -2.46378e+03 -2.59177e+05 6.19496e+02 -1.44021e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51481e+04 -8.88733e+04 1.65078e+06 2.95184e+02 7.91908e+00 Constr. rmsd 3.03240e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45694999 vol min/aver 0.349! load imb.: force 9.8% pme mesh/force 1.096 Step Time 45695000 91390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65444e+03 2.41345e+04 1.81849e+04 1.91663e+02 3.49447e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63796e+04 -1.95973e+03 -2.59536e+05 6.37222e+02 -1.43819e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53708e+04 -8.84478e+04 1.65086e+06 2.96376e+02 3.93979e+01 Constr. rmsd 3.00874e-06 DD step 45695999 vol min/aver 0.339 load imb.: force 13.2% pme mesh/force 1.094 Step Time 45696000 91392.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46075e+03 2.40225e+04 1.80919e+04 2.13188e+02 3.53468e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63646e+04 -2.51478e+03 -2.58820e+05 6.34971e+02 -1.44013e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57248e+04 -8.82877e+04 1.65097e+06 2.98271e+02 -1.73472e+02 Constr. rmsd 2.94068e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45696999 vol min/aver 0.323! load imb.: force 8.9% pme mesh/force 1.077 Step Time 45697000 91394.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55583e+03 2.43133e+04 1.81036e+04 2.05296e+02 3.44160e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61134e+04 -2.41689e+03 -2.58574e+05 6.29635e+02 -1.43629e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55922e+04 -8.80364e+04 1.65088e+06 2.97562e+02 -3.00693e+02 Constr. rmsd 3.02625e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45697999 vol min/aver 0.313! load imb.: force 12.3% pme mesh/force 1.045 Step Time 45698000 91396.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42418e+03 2.38720e+04 1.81407e+04 1.91223e+02 3.41305e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62428e+04 -2.67571e+03 -2.58872e+05 6.20487e+02 -1.44643e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47933e+04 -8.98497e+04 1.65095e+06 2.93285e+02 -3.03972e+02 Constr. rmsd 3.00803e-06 DD step 45698999 vol min/aver 0.309 load imb.: force 9.3% pme mesh/force 1.087 Step Time 45699000 91398.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55920e+03 2.41457e+04 1.81011e+04 1.65194e+02 3.56526e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62512e+04 -2.64800e+03 -2.58050e+05 6.12594e+02 -1.43298e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48479e+04 -8.84498e+04 1.65101e+06 2.93577e+02 1.90973e+02 Constr. rmsd 2.95763e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45699999 vol min/aver 0.316! load imb.: force 10.1% pme mesh/force 1.102 Step Time 45700000 91400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.16083e+03 2.45397e+04 1.81321e+04 2.25772e+02 3.46454e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62604e+04 -2.14634e+03 -2.58656e+05 6.54883e+02 -1.43364e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56732e+04 -8.76912e+04 1.65103e+06 2.97995e+02 3.30444e+02 Constr. rmsd 3.05212e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45700999 vol min/aver 0.325! load imb.: force 11.9% pme mesh/force 1.068 Step Time 45701000 91402.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39159e+03 2.46315e+04 1.81687e+04 1.78789e+02 3.45019e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61972e+04 -2.45670e+03 -2.58496e+05 6.37165e+02 -1.43298e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53585e+04 -8.79392e+04 1.65102e+06 2.96311e+02 2.60268e+02 Constr. rmsd 2.99512e-06 DD step 45701999 vol min/aver 0.336 load imb.: force 12.4% pme mesh/force 1.040 Step Time 45702000 91404.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56754e+03 2.43522e+04 1.81153e+04 2.01217e+02 3.41585e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60050e+04 -2.68936e+03 -2.58626e+05 6.40124e+02 -1.44018e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57685e+04 -8.82496e+04 1.65111e+06 2.98505e+02 -4.01001e+02 Constr. rmsd 3.19541e-06 DD step 45702999 vol min/aver 0.326 load imb.: force 8.6% pme mesh/force 1.109 Step Time 45703000 91406.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44104e+03 2.39857e+04 1.78958e+04 1.84133e+02 3.48944e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61942e+04 -1.99490e+03 -2.59852e+05 6.35183e+02 -1.45022e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52225e+04 -8.97992e+04 1.65121e+06 2.95582e+02 -5.77871e+01 Constr. rmsd 3.03299e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45703999 vol min/aver 0.311! load imb.: force 9.3% pme mesh/force 1.114 Step Time 45704000 91408.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50405e+03 2.45759e+04 1.80495e+04 1.80068e+02 3.37581e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59219e+04 -2.47426e+03 -2.58976e+05 6.48744e+02 -1.44195e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57731e+04 -8.84216e+04 1.65127e+06 2.98530e+02 -2.91474e+02 Constr. rmsd 2.98127e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45704999 vol min/aver 0.292! load imb.: force 9.3% pme mesh/force 1.082 Step Time 45705000 91410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31167e+03 2.43697e+04 1.80386e+04 1.87674e+02 3.52828e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61294e+04 -2.18441e+03 -2.59793e+05 6.19735e+02 -1.44792e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56386e+04 -8.91539e+04 1.65121e+06 2.97810e+02 -6.91997e+01 Constr. rmsd 3.07218e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45705999 vol min/aver 0.289! load imb.: force 11.8% pme mesh/force 1.051 Step Time 45706000 91412.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37227e+03 2.45299e+04 1.82228e+04 1.73408e+02 3.55517e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64864e+04 -2.23889e+03 -2.59334e+05 6.01733e+02 -1.43631e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49817e+04 -8.86494e+04 1.65128e+06 2.94294e+02 -1.03715e+02 Constr. rmsd 3.20775e-06 DD step 45706999 vol min/aver 0.300 load imb.: force 11.9% pme mesh/force 1.086 Step Time 45707000 91414.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64374e+03 2.44071e+04 1.79068e+04 1.67356e+02 3.38121e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60119e+04 -2.17996e+03 -2.59262e+05 6.24745e+02 -1.44299e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48156e+04 -8.94831e+04 1.65127e+06 2.93405e+02 -4.73785e+02 Constr. rmsd 3.00553e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45707999 vol min/aver 0.304! load imb.: force 8.7% pme mesh/force 1.131 Step Time 45708000 91416.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61000e+03 2.45955e+04 1.79896e+04 1.93334e+02 3.46735e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62179e+04 -2.05319e+03 -2.59792e+05 6.26964e+02 -1.44145e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52121e+04 -8.89327e+04 1.65142e+06 2.95527e+02 -2.30811e+02 Constr. rmsd 2.96041e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45708999 vol min/aver 0.313! load imb.: force 11.0% pme mesh/force 1.094 Step Time 45709000 91418.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40934e+03 2.43574e+04 1.81015e+04 1.81165e+02 3.39718e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61573e+04 -2.16867e+03 -2.59029e+05 6.33307e+02 -1.43961e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50419e+04 -8.89190e+04 1.65140e+06 2.94616e+02 1.02828e+02 Constr. rmsd 3.05345e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45709999 vol min/aver 0.308! load imb.: force 9.7% pme mesh/force 1.105 Step Time 45710000 91420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45752e+03 2.44842e+04 1.79207e+04 2.07866e+02 3.52679e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63969e+04 -2.77514e+03 -2.59494e+05 6.30395e+02 -1.44645e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51965e+04 -8.94486e+04 1.65145e+06 2.95443e+02 -5.03551e+01 Constr. rmsd 2.97846e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45710999 vol min/aver 0.307! load imb.: force 10.0% pme mesh/force 1.092 Step Time 45711000 91422.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52878e+03 2.45126e+04 1.80736e+04 1.83076e+02 3.48720e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61065e+04 -2.72150e+03 -2.58482e+05 6.62361e+02 -1.43649e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51328e+04 -8.85163e+04 1.65164e+06 2.95103e+02 2.27898e+01 Constr. rmsd 3.13914e-06 DD step 45711999 vol min/aver 0.311 load imb.: force 11.0% pme mesh/force 1.088 Step Time 45712000 91424.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56024e+03 2.43595e+04 1.81014e+04 1.71822e+02 3.49840e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64674e+04 -2.40608e+03 -2.59558e+05 5.90251e+02 -1.44215e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58554e+04 -8.83592e+04 1.65173e+06 2.98970e+02 3.46088e+01 Constr. rmsd 3.14284e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45712999 vol min/aver 0.300! load imb.: force 14.2% pme mesh/force 1.091 Step Time 45713000 91426.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46571e+03 2.44893e+04 1.80038e+04 1.80795e+02 3.45387e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62373e+04 -2.39799e+03 -2.59132e+05 6.01504e+02 -1.44098e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53863e+04 -8.87113e+04 1.65178e+06 2.96459e+02 -1.74140e+02 Constr. rmsd 3.09039e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45713999 vol min/aver 0.294! load imb.: force 10.6% pme mesh/force 1.096 Step Time 45714000 91428.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35671e+03 2.44313e+04 1.79387e+04 1.95906e+02 3.45192e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63468e+04 -2.32055e+03 -2.59027e+05 6.27132e+02 -1.43999e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45256e+04 -8.94732e+04 1.65176e+06 2.91852e+02 4.21462e+02 Constr. rmsd 2.92015e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45714999 vol min/aver 0.295! load imb.: force 9.5% pme mesh/force 1.090 Step Time 45715000 91430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42303e+03 2.42624e+04 1.78961e+04 1.81437e+02 3.37828e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64031e+04 -2.81809e+03 -2.58611e+05 6.33624e+02 -1.44251e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43590e+04 -8.98921e+04 1.65176e+06 2.90960e+02 2.07609e+02 Constr. rmsd 2.94524e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45715999 vol min/aver 0.276! load imb.: force 15.0% pme mesh/force 1.041 Step Time 45716000 91432.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40475e+03 2.46064e+04 1.78986e+04 2.06213e+02 3.41518e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59746e+04 -2.47643e+03 -2.58590e+05 6.31489e+02 -1.43929e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53431e+04 -8.85860e+04 1.65163e+06 2.96228e+02 -6.29444e+01 Constr. rmsd 3.14453e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45716999 vol min/aver 0.298! load imb.: force 9.8% pme mesh/force 1.085 Step Time 45717000 91434.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55844e+03 2.43074e+04 1.79548e+04 2.10836e+02 3.43015e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61898e+04 -2.51314e+03 -2.58407e+05 6.52576e+02 -1.43616e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58417e+04 -8.77743e+04 1.65161e+06 2.98897e+02 -3.33286e+02 Constr. rmsd 3.11927e-06 DD step 45717999 vol min/aver 0.304 load imb.: force 8.5% pme mesh/force 1.088 Step Time 45718000 91436.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54738e+03 2.41319e+04 1.78866e+04 1.94101e+02 3.46095e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63719e+04 -2.61771e+03 -2.58264e+05 6.29542e+02 -1.43659e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58554e+04 -8.78035e+04 1.65167e+06 2.98970e+02 1.42401e+02 Constr. rmsd 3.00722e-06 DD step 45718999 vol min/aver 0.289 load imb.: force 12.8% pme mesh/force 1.072 Step Time 45719000 91438.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64539e+03 2.40043e+04 1.78517e+04 1.73676e+02 3.45576e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65342e+04 -2.50385e+03 -2.58996e+05 6.09425e+02 -1.44225e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61405e+04 -8.80844e+04 1.65173e+06 3.00496e+02 -3.65790e+02 Constr. rmsd 2.95706e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45719999 vol min/aver 0.274! load imb.: force 9.2% pme mesh/force 1.046 Step Time 45720000 91440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47299e+03 2.39535e+04 1.81062e+04 1.83347e+02 3.54342e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64391e+04 -2.73924e+03 -2.58418e+05 6.41888e+02 -1.43816e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60367e+04 -8.77797e+04 1.65180e+06 2.99941e+02 1.56038e+02 Constr. rmsd 3.07458e-06 DD step 45720999 vol min/aver 0.256 load imb.: force 8.9% pme mesh/force 1.092 Step Time 45721000 91442.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59202e+03 2.47246e+04 1.81653e+04 2.14220e+02 3.46524e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64474e+04 -2.05046e+03 -2.59327e+05 6.64510e+02 -1.43104e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53268e+04 -8.77776e+04 1.65192e+06 2.96141e+02 -4.34115e+02 Constr. rmsd 3.02398e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45721999 vol min/aver 0.240! load imb.: force 11.5% pme mesh/force 1.069 Step Time 45722000 91444.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49741e+03 2.44120e+04 1.81176e+04 1.63471e+02 3.50150e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60952e+04 -2.21157e+03 -2.58956e+05 6.24580e+02 -1.43755e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57142e+04 -8.80411e+04 1.65204e+06 2.98215e+02 -4.30596e+02 Constr. rmsd 3.08492e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45722999 vol min/aver 0.265! load imb.: force 9.5% pme mesh/force 1.069 Step Time 45723000 91446.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42533e+03 2.47791e+04 1.80254e+04 2.01967e+02 3.50025e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63793e+04 -2.53366e+03 -2.58437e+05 6.22188e+02 -1.43037e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54841e+04 -8.75529e+04 1.65196e+06 2.96983e+02 -2.53352e+02 Constr. rmsd 2.97963e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45723999 vol min/aver 0.293! load imb.: force 14.2% pme mesh/force 1.091 Step Time 45724000 91448.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51867e+03 2.42954e+04 1.81209e+04 1.95858e+02 3.43209e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61789e+04 -2.24186e+03 -2.58715e+05 5.91304e+02 -1.43624e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48919e+04 -8.87322e+04 1.65196e+06 2.93813e+02 -1.86040e+02 Constr. rmsd 2.99228e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 45724999 vol min/aver 0.297! load imb.: force 9.3% pme mesh/force 1.105 Step Time 45725000 91450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37651e+03 2.40694e+04 1.79913e+04 1.98461e+02 3.43862e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61123e+04 -1.79807e+03 -2.59907e+05 5.63013e+02 -1.44956e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52798e+04 -8.96759e+04 1.65203e+06 2.95889e+02 4.41422e+02 Constr. rmsd 3.10446e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45725999 vol min/aver 0.289! load imb.: force 8.5% pme mesh/force 1.080 Step Time 45726000 91452.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55714e+03 2.44399e+04 1.79522e+04 1.47619e+02 3.41356e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60501e+04 -3.05577e+03 -2.58003e+05 6.40730e+02 -1.43857e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51279e+04 -8.87291e+04 1.65213e+06 2.95076e+02 -8.28655e+02 Constr. rmsd 3.08418e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45726999 vol min/aver 0.291! load imb.: force 10.0% pme mesh/force 1.095 Step Time 45727000 91454.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61884e+03 2.40795e+04 1.80042e+04 2.13814e+02 3.46325e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61234e+04 -2.01014e+03 -2.59736e+05 5.96385e+02 -1.44647e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45797e+04 -9.00676e+04 1.65227e+06 2.92142e+02 -1.91136e+02 Constr. rmsd 2.93169e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45727999 vol min/aver 0.285! load imb.: force 14.2% pme mesh/force 1.043 Step Time 45728000 91456.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46351e+03 2.41655e+04 1.79607e+04 1.99338e+02 3.49423e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59634e+04 -2.23272e+03 -2.59141e+05 6.54602e+02 -1.44473e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51576e+04 -8.93150e+04 1.65228e+06 2.95235e+02 7.15637e+01 Constr. rmsd 3.02322e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45728999 vol min/aver 0.301! load imb.: force 9.1% pme mesh/force 1.073 Step Time 45729000 91458.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38657e+03 2.43865e+04 1.79343e+04 1.98971e+02 3.45133e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60068e+04 -2.67034e+03 -2.58520e+05 6.20825e+02 -1.44205e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45484e+04 -8.96571e+04 1.65221e+06 2.91975e+02 8.00393e+01 Constr. rmsd 3.08461e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45729999 vol min/aver 0.295! load imb.: force 7.9% pme mesh/force 1.095 Step Time 45730000 91460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44235e+03 2.46294e+04 1.78417e+04 1.56939e+02 3.36218e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60620e+04 -2.76020e+03 -2.58329e+05 6.26571e+02 -1.43968e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56697e+04 -8.82982e+04 1.65218e+06 2.97976e+02 -2.00320e+02 Constr. rmsd 3.08036e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45730999 vol min/aver 0.307! load imb.: force 11.4% pme mesh/force 1.054 Step Time 45731000 91462.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47307e+03 2.42085e+04 1.80123e+04 1.94682e+02 3.42334e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60605e+04 -2.15575e+03 -2.58982e+05 6.31616e+02 -1.44133e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52140e+04 -8.89194e+04 1.65233e+06 2.95537e+02 -1.97093e+02 Constr. rmsd 2.99178e-06 DD step 45731999 vol min/aver 0.308 load imb.: force 9.0% pme mesh/force 1.094 Step Time 45732000 91464.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59202e+03 2.44060e+04 1.79716e+04 1.93063e+02 3.43835e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61887e+04 -2.42833e+03 -2.58656e+05 6.46032e+02 -1.43648e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54978e+04 -8.81505e+04 1.65225e+06 2.97056e+02 2.49052e+01 Constr. rmsd 2.95757e-06 DD step 45732999 vol min/aver 0.304 load imb.: force 9.1% pme mesh/force 1.080 Step Time 45733000 91466.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58079e+03 2.43286e+04 1.80082e+04 1.79797e+02 3.50094e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62342e+04 -2.16195e+03 -2.58708e+05 5.92642e+02 -1.43445e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58456e+04 -8.75992e+04 1.65211e+06 2.98918e+02 -1.39551e+02 Constr. rmsd 3.02696e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45733999 vol min/aver 0.313! load imb.: force 8.4% pme mesh/force 1.070 Step Time 45734000 91468.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60937e+03 2.42756e+04 1.80217e+04 1.57959e+02 3.47658e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62585e+04 -2.07918e+03 -2.58768e+05 6.44993e+02 -1.43403e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59978e+04 -8.74050e+04 1.65220e+06 2.99732e+02 4.09079e+01 Constr. rmsd 2.94765e-06 DD step 45734999 vol min/aver 0.325 load imb.: force 11.0% pme mesh/force 1.093 Step Time 45735000 91470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57658e+03 2.42124e+04 1.80206e+04 1.62431e+02 3.47252e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61566e+04 -2.16534e+03 -2.58857e+05 6.48021e+02 -1.43773e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53997e+04 -8.83731e+04 1.65225e+06 2.96531e+02 -2.48114e+02 Constr. rmsd 2.95829e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45735999 vol min/aver 0.330! load imb.: force 9.2% pme mesh/force 1.065 Step Time 45736000 91472.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26548e+03 2.40283e+04 1.80993e+04 1.46581e+02 3.49174e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61528e+04 -1.45082e+03 -2.59497e+05 5.93713e+02 -1.44170e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46801e+04 -8.94900e+04 1.65233e+06 2.92680e+02 4.45093e+02 Constr. rmsd 2.89983e-06 DD step 45736999 vol min/aver 0.321 load imb.: force 12.3% pme mesh/force 1.078 Step Time 45737000 91474.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53983e+03 2.40881e+04 1.81858e+04 2.03875e+02 3.57445e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61979e+04 -2.32176e+03 -2.58373e+05 6.64713e+02 -1.43240e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50216e+04 -8.82180e+04 1.65239e+06 2.94507e+02 -2.66338e+02 Constr. rmsd 3.10918e-06 DD step 45737999 vol min/aver 0.337 load imb.: force 11.8% pme mesh/force 1.068 Step Time 45738000 91476.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44679e+03 2.45115e+04 1.80511e+04 1.77083e+02 3.39154e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60952e+04 -2.02742e+03 -2.59380e+05 6.40554e+02 -1.44094e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55511e+04 -8.85427e+04 1.65248e+06 2.97342e+02 -6.51547e+02 Constr. rmsd 2.96524e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45738999 vol min/aver 0.339! load imb.: force 13.7% pme mesh/force 1.085 Step Time 45739000 91478.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48637e+03 2.42309e+04 1.80008e+04 2.10530e+02 3.47000e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61904e+04 -2.54664e+03 -2.58840e+05 6.60424e+02 -1.44137e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47603e+04 -8.93765e+04 1.65252e+06 2.93109e+02 -6.56439e+02 Constr. rmsd 2.96568e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45739999 vol min/aver 0.338! load imb.: force 13.4% pme mesh/force 1.055 Step Time 45740000 91480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48728e+03 2.40762e+04 1.78971e+04 1.92905e+02 3.43028e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64031e+04 -1.57936e+03 -2.59904e+05 5.98811e+02 -1.44398e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57008e+04 -8.86968e+04 1.65249e+06 2.98143e+02 -2.42087e+02 Constr. rmsd 2.96630e-06 DD step 45740999 vol min/aver 0.332 load imb.: force 9.4% pme mesh/force 1.094 Step Time 45741000 91482.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37558e+03 2.42582e+04 1.80557e+04 2.12977e+02 3.37355e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63055e+04 -2.53402e+03 -2.58598e+05 6.07457e+02 -1.43943e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54150e+04 -8.85283e+04 1.65254e+06 2.96613e+02 -1.36332e+02 Constr. rmsd 3.05988e-06 DD step 45741999 vol min/aver 0.348 load imb.: force 11.2% pme mesh/force 1.076 Step Time 45742000 91484.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56748e+03 2.43462e+04 1.78446e+04 1.79577e+02 3.48594e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64198e+04 -1.70197e+03 -2.59732e+05 6.26117e+02 -1.43964e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57845e+04 -8.81792e+04 1.65268e+06 2.98591e+02 1.89047e+02 Constr. rmsd 2.97089e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45742999 vol min/aver 0.358! load imb.: force 10.4% pme mesh/force 1.091 Step Time 45743000 91486.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55851e+03 2.43068e+04 1.81202e+04 1.86382e+02 3.42528e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63680e+04 -2.00352e+03 -2.59704e+05 6.19415e+02 -1.44123e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54603e+04 -8.86630e+04 1.65269e+06 2.96855e+02 -2.23818e+02 Constr. rmsd 2.99056e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45743999 vol min/aver 0.367! load imb.: force 13.0% pme mesh/force 1.062 Step Time 45744000 91488.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57999e+03 2.40698e+04 1.81544e+04 1.46264e+02 3.51876e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62486e+04 -2.35294e+03 -2.58835e+05 5.80758e+02 -1.43889e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49784e+04 -8.89107e+04 1.65282e+06 2.94276e+02 -2.62190e+02 Constr. rmsd 3.07015e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45744999 vol min/aver 0.362! load imb.: force 9.2% pme mesh/force 1.061 Step Time 45745000 91490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52161e+03 2.44476e+04 1.80752e+04 2.12110e+02 3.47492e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63419e+04 -2.71023e+03 -2.58834e+05 6.40951e+02 -1.43830e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51450e+04 -8.86853e+04 1.65287e+06 2.95168e+02 6.15109e+01 Constr. rmsd 2.97423e-06 DD step 45745999 vol min/aver 0.366 load imb.: force 12.6% pme mesh/force 1.099 Step Time 45746000 91492.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34294e+03 2.43802e+04 1.79409e+04 1.86894e+02 3.48235e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65957e+04 -2.35272e+03 -2.59186e+05 6.50412e+02 -1.43960e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56719e+04 -8.82878e+04 1.65276e+06 2.97988e+02 -6.62950e+01 Constr. rmsd 2.94340e-06 DD step 45746999 vol min/aver 0.351 load imb.: force 9.6% pme mesh/force 1.134 Step Time 45747000 91494.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46562e+03 2.43110e+04 1.80446e+04 1.84082e+02 3.42683e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65956e+04 -2.80410e+03 -2.57613e+05 5.79154e+02 -1.42810e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53573e+04 -8.74527e+04 1.65264e+06 2.96304e+02 -2.86825e+02 Constr. rmsd 3.11415e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45747999 vol min/aver 0.338! load imb.: force 10.0% pme mesh/force 1.084 Step Time 45748000 91496.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45026e+03 2.44303e+04 1.77640e+04 2.04919e+02 3.36563e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64924e+04 -2.27050e+03 -2.58475e+05 6.13798e+02 -1.43424e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64207e+04 -8.70037e+04 1.65259e+06 3.01996e+02 -3.91809e+02 Constr. rmsd 3.02038e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45748999 vol min/aver 0.314! load imb.: force 12.2% pme mesh/force 1.065 Step Time 45749000 91498.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67003e+03 2.45131e+04 1.80257e+04 1.90237e+02 3.39275e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64816e+04 -2.36479e+03 -2.58295e+05 6.15917e+02 -1.42771e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47780e+04 -8.79928e+04 1.65285e+06 2.93203e+02 -3.61446e+02 Constr. rmsd 2.90368e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45749999 vol min/aver 0.305! load imb.: force 9.7% pme mesh/force 1.093 Step Time 45750000 91500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54210e+03 2.44060e+04 1.79899e+04 1.73266e+02 3.43984e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65469e+04 -2.81634e+03 -2.58154e+05 6.17289e+02 -1.43255e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59751e+04 -8.72796e+04 1.65307e+06 2.99611e+02 -2.34180e+02 Constr. rmsd 3.17517e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45750999 vol min/aver 0.318! load imb.: force 11.3% pme mesh/force 1.108 Step Time 45751000 91502.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72683e+03 2.44197e+04 1.79358e+04 1.78626e+02 3.42921e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64868e+04 -2.17855e+03 -2.59169e+05 6.58393e+02 -1.43512e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55463e+04 -8.79657e+04 1.65314e+06 2.97316e+02 -1.04621e+02 Constr. rmsd 2.96506e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45751999 vol min/aver 0.331! load imb.: force 10.5% pme mesh/force 1.049 Step Time 45752000 91504.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55590e+03 2.39390e+04 1.76429e+04 1.82573e+02 3.44101e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65902e+04 -2.43962e+03 -2.59701e+05 6.26620e+02 -1.45163e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51403e+04 -9.00226e+04 1.65313e+06 2.95142e+02 -2.43553e+02 Constr. rmsd 2.92473e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45752999 vol min/aver 0.336! load imb.: force 10.9% pme mesh/force 1.048 Step Time 45753000 91506.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37824e+03 2.45971e+04 1.78740e+04 2.02493e+02 3.38154e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64578e+04 -2.79445e+03 -2.58391e+05 6.02979e+02 -1.43691e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56254e+04 -8.80657e+04 1.65325e+06 2.97739e+02 1.16860e+02 Constr. rmsd 2.95641e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45753999 vol min/aver 0.331! load imb.: force 11.0% pme mesh/force 1.093 Step Time 45754000 91508.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27291e+03 2.45831e+04 1.77298e+04 1.84245e+02 3.43002e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66698e+04 -3.21315e+03 -2.58435e+05 5.71081e+02 -1.44207e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56807e+04 -8.85262e+04 1.65324e+06 2.98035e+02 -1.97137e+02 Constr. rmsd 3.02426e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45754999 vol min/aver 0.346! load imb.: force 11.2% pme mesh/force 1.044 Step Time 45755000 91510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48924e+03 2.41829e+04 1.77332e+04 1.84979e+02 3.43663e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65784e+04 -2.09605e+03 -2.59400e+05 6.30635e+02 -1.44260e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52559e+04 -8.90042e+04 1.65341e+06 2.95761e+02 4.00247e+02 Constr. rmsd 2.95582e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45755999 vol min/aver 0.329! load imb.: force 13.6% pme mesh/force 1.091 Step Time 45756000 91512.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47492e+03 2.41746e+04 1.79069e+04 2.38922e+02 3.55729e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62562e+04 -3.13026e+03 -2.57835e+05 6.32187e+02 -1.43724e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55610e+04 -8.81631e+04 1.65327e+06 2.97394e+02 4.67271e+02 Constr. rmsd 3.08818e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45756999 vol min/aver 0.318! load imb.: force 8.1% pme mesh/force 1.096 Step Time 45757000 91514.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43094e+03 2.39445e+04 1.78403e+04 1.94941e+02 3.42200e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61890e+04 -2.18336e+03 -2.59646e+05 6.86109e+02 -1.45121e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50900e+04 -9.00314e+04 1.65333e+06 2.94873e+02 -1.05554e+01 Constr. rmsd 3.09342e-06 DD step 45757999 vol min/aver 0.312 load imb.: force 11.5% pme mesh/force 1.065 Step Time 45758000 91516.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45238e+03 2.43388e+04 1.80424e+04 1.83900e+02 3.42685e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62999e+04 -1.96938e+03 -2.59530e+05 6.27236e+02 -1.44128e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53014e+04 -8.88261e+04 1.65325e+06 2.96005e+02 3.08421e+01 Constr. rmsd 3.05257e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45758999 vol min/aver 0.297! load imb.: force 10.6% pme mesh/force 1.064 Step Time 45759000 91518.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43890e+03 2.44381e+04 1.80218e+04 1.78412e+02 3.47756e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63292e+04 -2.74829e+03 -2.58303e+05 6.20158e+02 -1.43547e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55148e+04 -8.80323e+04 1.65335e+06 2.97147e+02 3.53484e+01 Constr. rmsd 2.97680e-06 DD step 45759999 vol min/aver 0.309 load imb.: force 8.3% pme mesh/force 1.124 Step Time 45760000 91520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37619e+03 2.44069e+04 1.81415e+04 1.62489e+02 3.53167e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64311e+04 -1.86875e+03 -2.59796e+05 5.92837e+02 -1.44022e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52264e+04 -8.87952e+04 1.65337e+06 2.95603e+02 4.06982e+02 Constr. rmsd 3.04947e-06 DD step 45760999 vol min/aver 0.318 load imb.: force 9.5% pme mesh/force 1.070 Step Time 45761000 91522.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54774e+03 2.42924e+04 1.80701e+04 2.55633e+02 3.53503e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63954e+04 -2.12770e+03 -2.59577e+05 6.65604e+02 -1.43943e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47891e+04 -8.91535e+04 1.65346e+06 2.93263e+02 -2.50085e+02 Constr. rmsd 2.92077e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45761999 vol min/aver 0.327! load imb.: force 12.8% pme mesh/force 1.095 Step Time 45762000 91524.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54432e+03 2.42667e+04 1.81043e+04 1.44415e+02 3.50085e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66435e+04 -1.96617e+03 -2.59578e+05 6.07179e+02 -1.43733e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56781e+04 -8.80545e+04 1.65344e+06 2.98021e+02 -2.67868e+01 Constr. rmsd 3.07954e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45762999 vol min/aver 0.325! load imb.: force 10.1% pme mesh/force 1.089 Step Time 45763000 91526.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50255e+03 2.43715e+04 1.80814e+04 2.16831e+02 3.48569e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63202e+04 -1.58497e+03 -2.59903e+05 6.30298e+02 -1.43879e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55833e+04 -8.82960e+04 1.65346e+06 2.97514e+02 -3.62068e+01 Constr. rmsd 3.00033e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45763999 vol min/aver 0.303! load imb.: force 12.1% pme mesh/force 1.043 Step Time 45764000 91528.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55948e+03 2.43517e+04 1.80022e+04 1.95366e+02 3.53462e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66019e+04 -2.00015e+03 -2.58919e+05 6.51588e+02 -1.43022e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55283e+04 -8.74939e+04 1.65349e+06 2.97220e+02 5.85598e+00 Constr. rmsd 3.10540e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45764999 vol min/aver 0.313! load imb.: force 11.8% pme mesh/force 1.094 Step Time 45765000 91530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48874e+03 2.47544e+04 1.77937e+04 1.54410e+02 3.32294e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62447e+04 -2.78899e+03 -2.57755e+05 6.13277e+02 -1.43172e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60317e+04 -8.71398e+04 1.65349e+06 2.99914e+02 -6.47242e+02 Constr. rmsd 2.96451e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45765999 vol min/aver 0.323! load imb.: force 9.7% pme mesh/force 1.103 Step Time 45766000 91532.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46048e+03 2.43684e+04 1.80612e+04 1.79222e+02 3.49838e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60392e+04 -1.62056e+03 -2.59212e+05 6.12627e+02 -1.43613e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55958e+04 -8.80169e+04 1.65342e+06 2.97580e+02 4.04673e+02 Constr. rmsd 2.97384e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 45766999 vol min/aver 0.318! load imb.: force 10.4% pme mesh/force 1.117 Step Time 45767000 91534.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54912e+03 2.44063e+04 1.80994e+04 1.86885e+02 3.41158e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60198e+04 -2.06670e+03 -2.58621e+05 6.08208e+02 -1.43406e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53221e+04 -8.80841e+04 1.65359e+06 2.96116e+02 -1.20936e+01 Constr. rmsd 3.02263e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45767999 vol min/aver 0.328! load imb.: force 10.7% pme mesh/force 1.058 Step Time 45768000 91536.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.19859e+03 2.40785e+04 1.81627e+04 1.81593e+02 3.50462e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59618e+04 -2.04773e+03 -2.59487e+05 6.42734e+02 -1.44804e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48114e+04 -8.99930e+04 1.65366e+06 2.93382e+02 4.21306e+02 Constr. rmsd 2.86298e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45768999 vol min/aver 0.330! load imb.: force 12.4% pme mesh/force 1.073 Step Time 45769000 91538.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50558e+03 2.44118e+04 1.81323e+04 1.23258e+02 3.45662e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62294e+04 -1.95874e+03 -2.59478e+05 6.51616e+02 -1.43926e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45147e+04 -8.94111e+04 1.65375e+06 2.91794e+02 1.87191e+02 Constr. rmsd 2.96345e-06 DD step 45769999 vol min/aver 0.376 load imb.: force 14.6% pme mesh/force 1.112 Step Time 45770000 91540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42641e+03 2.39486e+04 1.80017e+04 2.05402e+02 3.50393e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61847e+04 -1.63267e+03 -2.59648e+05 6.08790e+02 -1.44401e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47940e+04 -8.96071e+04 1.65383e+06 2.93289e+02 1.23639e+02 Constr. rmsd 3.03885e-06 DD step 45770999 vol min/aver 0.372 load imb.: force 9.8% pme mesh/force 1.073 Step Time 45771000 91542.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37147e+03 2.45466e+04 1.80228e+04 1.70945e+02 3.51192e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61416e+04 -2.47649e+03 -2.58873e+05 5.93539e+02 -1.43991e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54117e+04 -8.85791e+04 1.65400e+06 2.96595e+02 2.39693e+01 Constr. rmsd 3.06334e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 45771999 vol min/aver 0.358! load imb.: force 8.7% pme mesh/force 1.065 Step Time 45772000 91544.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44312e+03 2.43545e+04 1.78610e+04 1.69255e+02 3.47636e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61425e+04 -2.12028e+03 -2.59359e+05 6.50029e+02 -1.44382e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55200e+04 -8.88622e+04 1.65392e+06 2.97175e+02 -1.31826e+01 Constr. rmsd 3.14554e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45772999 vol min/aver 0.349! load imb.: force 12.5% pme mesh/force 1.072 Step Time 45773000 91546.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40837e+03 2.41990e+04 1.81746e+04 1.86146e+02 3.53183e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61627e+04 -2.54298e+03 -2.58477e+05 6.03644e+02 -1.43754e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51887e+04 -8.85651e+04 1.65394e+06 2.95402e+02 2.22158e+02 Constr. rmsd 2.92290e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45773999 vol min/aver 0.352! load imb.: force 9.7% pme mesh/force 1.061 Step Time 45774000 91548.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27423e+03 2.43407e+04 1.79901e+04 1.96070e+02 3.50529e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60996e+04 -2.57535e+03 -2.58726e+05 6.29369e+02 -1.44266e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51108e+04 -8.91551e+04 1.65392e+06 2.94985e+02 -4.89932e+01 Constr. rmsd 2.92707e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45774999 vol min/aver 0.363! load imb.: force 9.0% pme mesh/force 1.102 Step Time 45775000 91550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45990e+03 2.41033e+04 1.80324e+04 2.12702e+02 3.44926e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63742e+04 -1.58787e+03 -2.59990e+05 6.36837e+02 -1.44309e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52451e+04 -8.90636e+04 1.65408e+06 2.95704e+02 2.54118e+02 Constr. rmsd 2.94190e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45775999 vol min/aver 0.358! load imb.: force 10.9% pme mesh/force 1.072 Step Time 45776000 91552.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21942e+03 2.44720e+04 1.78850e+04 1.93576e+02 3.38341e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61011e+04 -2.90973e+03 -2.58659e+05 6.36240e+02 -1.44678e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54451e+04 -8.92325e+04 1.65403e+06 2.96774e+02 -2.01342e+02 Constr. rmsd 3.11876e-06 DD step 45776999 vol min/aver 0.356 load imb.: force 10.7% pme mesh/force 1.098 Step Time 45777000 91554.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40223e+03 2.46750e+04 1.79871e+04 1.64485e+02 3.43940e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60168e+04 -1.37660e+03 -2.60371e+05 6.01201e+02 -1.44461e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54948e+04 -8.89666e+04 1.65408e+06 2.97040e+02 -2.19837e+02 Constr. rmsd 3.00864e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45777999 vol min/aver 0.354! load imb.: force 10.7% pme mesh/force 1.111 Step Time 45778000 91556.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44345e+03 2.44193e+04 1.78206e+04 1.74725e+02 3.50900e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63206e+04 -1.52919e+03 -2.59894e+05 6.22893e+02 -1.44113e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51477e+04 -8.89652e+04 1.65418e+06 2.95182e+02 3.48722e+02 Constr. rmsd 2.97348e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45778999 vol min/aver 0.364! load imb.: force 10.1% pme mesh/force 1.087 Step Time 45779000 91558.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50723e+03 2.42893e+04 1.78620e+04 1.77752e+02 3.42957e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62239e+04 -1.92409e+03 -2.59843e+05 6.24713e+02 -1.44653e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48939e+04 -8.97588e+04 1.65422e+06 2.93823e+02 2.44672e+02 Constr. rmsd 2.91204e-06 DD step 45779999 vol min/aver 0.360 load imb.: force 9.1% pme mesh/force 1.107 Step Time 45780000 91560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46673e+03 2.44726e+04 1.80686e+04 1.93811e+02 3.48212e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62697e+04 -1.66227e+03 -2.59967e+05 6.00661e+02 -1.44075e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57372e+04 -8.83383e+04 1.65417e+06 2.98337e+02 3.14109e+02 Constr. rmsd 3.03587e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45780999 vol min/aver 0.336! load imb.: force 11.5% pme mesh/force 1.056 Step Time 45781000 91562.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30182e+03 2.47730e+04 1.79226e+04 1.66842e+02 3.42119e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61250e+04 -2.23594e+03 -2.58701e+05 6.19499e+02 -1.43606e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57082e+04 -8.78982e+04 1.65423e+06 2.98182e+02 4.33778e+02 Constr. rmsd 2.99612e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45781999 vol min/aver 0.364! load imb.: force 10.0% pme mesh/force 1.076 Step Time 45782000 91564.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64697e+03 2.47601e+04 1.79102e+04 1.85594e+02 3.33777e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61102e+04 -2.31626e+03 -2.58809e+05 5.99730e+02 -1.43574e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54735e+04 -8.81007e+04 1.65427e+06 2.96926e+02 -4.37206e+02 Constr. rmsd 3.00169e-06 DD step 45782999 vol min/aver 0.361 load imb.: force 13.1% pme mesh/force 1.122 Step Time 45783000 91566.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41945e+03 2.44764e+04 1.77474e+04 1.94439e+02 3.48204e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62847e+04 -2.24993e+03 -2.59267e+05 6.13157e+02 -1.44299e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57118e+04 -8.85872e+04 1.65434e+06 2.98202e+02 2.96471e+02 Constr. rmsd 2.97839e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45783999 vol min/aver 0.358! load imb.: force 8.7% pme mesh/force 1.071 Step Time 45784000 91568.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47602e+03 2.42687e+04 1.78432e+04 2.01069e+02 3.35700e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58451e+04 -2.13604e+03 -2.59162e+05 6.13592e+02 -1.44694e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52939e+04 -8.93996e+04 1.65415e+06 2.95965e+02 -6.10668e+02 Constr. rmsd 2.99194e-06 DD step 45784999 vol min/aver 0.343 load imb.: force 10.1% pme mesh/force 1.089 Step Time 45785000 91570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46830e+03 2.44168e+04 1.79674e+04 2.02584e+02 3.41778e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62148e+04 -2.24328e+03 -2.58970e+05 6.21368e+02 -1.43904e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50858e+04 -8.88185e+04 1.65410e+06 2.94851e+02 -5.62553e+02 Constr. rmsd 2.93919e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45785999 vol min/aver 0.343! load imb.: force 9.8% pme mesh/force 1.053 Step Time 45786000 91572.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44533e+03 2.45192e+04 1.79006e+04 1.88491e+02 3.49550e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59620e+04 -2.49580e+03 -2.58253e+05 5.84389e+02 -1.43653e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58253e+04 -8.78280e+04 1.65416e+06 2.98809e+02 -1.73452e+02 Constr. rmsd 3.16233e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 45786999 vol min/aver 0.346! load imb.: force 9.9% pme mesh/force 1.066 Step Time 45787000 91574.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51701e+03 2.43078e+04 1.79726e+04 1.99443e+02 3.43053e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60609e+04 -2.30380e+03 -2.58467e+05 6.46920e+02 -1.43635e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52467e+04 -8.83888e+04 1.65430e+06 2.95712e+02 -3.68777e+02 Constr. rmsd 2.97127e-06 DD step 45787999 vol min/aver 0.327 load imb.: force 9.6% pme mesh/force 1.095 Step Time 45788000 91576.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43119e+03 2.43382e+04 1.78474e+04 1.67122e+02 3.42825e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63474e+04 -1.84759e+03 -2.59469e+05 6.02062e+02 -1.44155e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51575e+04 -8.89975e+04 1.65428e+06 2.95235e+02 3.87139e+01 Constr. rmsd 3.03405e-06 DD step 45788999 vol min/aver 0.334 load imb.: force 12.8% pme mesh/force 1.085 Step Time 45789000 91578.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33794e+03 2.43239e+04 1.80976e+04 1.63507e+02 3.41632e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62469e+04 -2.29737e+03 -2.59333e+05 6.50232e+02 -1.44394e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47740e+04 -8.96201e+04 1.65425e+06 2.93182e+02 -3.64266e+02 Constr. rmsd 2.86195e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45789999 vol min/aver 0.327! load imb.: force 10.1% pme mesh/force 1.072 Step Time 45790000 91580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57552e+03 2.40477e+04 1.78512e+04 1.84738e+02 3.44103e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64278e+04 -1.48424e+03 -2.60009e+05 6.64633e+02 -1.44301e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57200e+04 -8.85806e+04 1.65417e+06 2.98246e+02 1.20646e+02 Constr. rmsd 3.14672e-06 DD step 45790999 vol min/aver 0.333 load imb.: force 10.5% pme mesh/force 1.093 Step Time 45791000 91582.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53981e+03 2.47406e+04 1.79510e+04 1.61104e+02 3.46305e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62790e+04 -2.40635e+03 -2.58617e+05 6.01506e+02 -1.43288e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57378e+04 -8.75499e+04 1.65434e+06 2.98341e+02 -9.83198e+01 Constr. rmsd 3.10565e-06 DD step 45791999 vol min/aver 0.341 load imb.: force 10.7% pme mesh/force 1.109 Step Time 45792000 91584.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51539e+03 2.45096e+04 1.78919e+04 1.87415e+02 3.45750e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61410e+04 -2.28897e+03 -2.58877e+05 6.18968e+02 -1.43844e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53984e+04 -8.84459e+04 1.65436e+06 2.96524e+02 -1.89962e+02 Constr. rmsd 2.96997e-06 DD step 45792999 vol min/aver 0.353 load imb.: force 8.9% pme mesh/force 1.112 Step Time 45793000 91586.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28218e+03 2.44742e+04 1.79822e+04 1.84206e+02 3.46679e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63548e+04 -2.33725e+03 -2.59589e+05 6.23616e+02 -1.44558e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57014e+04 -8.88566e+04 1.65452e+06 2.98146e+02 -1.34403e+02 Constr. rmsd 3.04360e-06 DD step 45793999 vol min/aver 0.337 load imb.: force 13.4% pme mesh/force 1.032 Step Time 45794000 91588.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54497e+03 2.44867e+04 1.79019e+04 2.03202e+02 3.45981e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63031e+04 -2.54639e+03 -2.59423e+05 6.67071e+02 -1.44403e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48246e+04 -8.95780e+04 1.65466e+06 2.93453e+02 -1.30391e+02 Constr. rmsd 3.04577e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45794999 vol min/aver 0.342! load imb.: force 11.0% pme mesh/force 1.098 Step Time 45795000 91590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62227e+03 2.40645e+04 1.77997e+04 1.69919e+02 3.34133e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59565e+04 -2.28777e+03 -2.58559e+05 5.96455e+02 -1.44296e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48632e+04 -8.94327e+04 1.65457e+06 2.93660e+02 -4.14293e+02 Constr. rmsd 3.01211e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45795999 vol min/aver 0.354! load imb.: force 10.3% pme mesh/force 1.085 Step Time 45796000 91592.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43824e+03 2.40679e+04 1.78508e+04 1.39646e+02 3.34517e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61889e+04 -2.22920e+03 -2.58976e+05 6.38922e+02 -1.44535e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58057e+04 -8.87295e+04 1.65460e+06 2.98704e+02 8.85265e+01 Constr. rmsd 3.11483e-06 DD step 45796999 vol min/aver 0.374 load imb.: force 10.1% pme mesh/force 1.093 Step Time 45797000 91594.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28876e+03 2.43864e+04 1.80337e+04 1.81084e+02 3.51954e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61339e+04 -2.53032e+03 -2.59337e+05 6.36259e+02 -1.44688e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50400e+04 -8.96481e+04 1.65475e+06 2.94606e+02 -2.70807e+02 Constr. rmsd 2.99057e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45797999 vol min/aver 0.367! load imb.: force 11.5% pme mesh/force 1.108 Step Time 45798000 91596.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44525e+03 2.43117e+04 1.79521e+04 1.75980e+02 3.38496e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63690e+04 -1.69805e+03 -2.59674e+05 6.39198e+02 -1.44093e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48824e+04 -8.92110e+04 1.65475e+06 2.93762e+02 1.22804e+02 Constr. rmsd 3.06695e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45798999 vol min/aver 0.359! load imb.: force 10.2% pme mesh/force 1.076 Step Time 45799000 91598.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42256e+03 2.43827e+04 1.77806e+04 1.83868e+02 3.45688e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62454e+04 -1.83469e+03 -2.59524e+05 6.21685e+02 -1.44265e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45790e+04 -8.96862e+04 1.65501e+06 2.92138e+02 3.10599e+02 Constr. rmsd 3.04022e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45799999 vol min/aver 0.345! load imb.: force 11.4% pme mesh/force 1.074 Step Time 45800000 91600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28712e+03 2.41288e+04 1.77082e+04 2.09277e+02 3.43306e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62665e+04 -1.80749e+03 -2.60304e+05 6.23046e+02 -1.45456e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49539e+04 -9.05017e+04 1.65502e+06 2.94145e+02 8.68856e+01 Constr. rmsd 2.98536e-06 DD step 45800999 vol min/aver 0.348 load imb.: force 14.6% pme mesh/force 1.087 Step Time 45801000 91602.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56294e+03 2.43574e+04 1.77847e+04 1.94628e+02 3.43584e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62907e+04 -2.56262e+03 -2.59235e+05 6.29160e+02 -1.44542e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55268e+04 -8.90153e+04 1.65503e+06 2.97211e+02 -2.06611e+02 Constr. rmsd 3.04337e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45801999 vol min/aver 0.350! load imb.: force 10.2% pme mesh/force 1.086 Step Time 45802000 91604.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47186e+03 2.41762e+04 1.76777e+04 1.78574e+02 3.46975e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63268e+04 -1.61527e+03 -2.60688e+05 6.17841e+02 -1.45384e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51675e+04 -9.02168e+04 1.65499e+06 2.95288e+02 3.36075e+02 Constr. rmsd 3.04490e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45802999 vol min/aver 0.356! load imb.: force 11.9% pme mesh/force 1.052 Step Time 45803000 91606.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53687e+03 2.43742e+04 1.77549e+04 1.80281e+02 3.45743e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61652e+04 -2.71784e+03 -2.58820e+05 6.47620e+02 -1.44422e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50260e+04 -8.93958e+04 1.65504e+06 2.94531e+02 2.32364e+02 Constr. rmsd 2.94885e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45803999 vol min/aver 0.370! load imb.: force 9.6% pme mesh/force 1.102 Step Time 45804000 91608.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41046e+03 2.44920e+04 1.79668e+04 1.54658e+02 3.43648e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64292e+04 -1.70167e+03 -2.60022e+05 5.87294e+02 -1.44247e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54972e+04 -8.87495e+04 1.65513e+06 2.97053e+02 2.96317e+02 Constr. rmsd 3.01968e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45804999 vol min/aver 0.354! load imb.: force 9.4% pme mesh/force 1.098 Step Time 45805000 91610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53068e+03 2.46187e+04 1.79039e+04 1.70465e+02 3.44659e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64537e+04 -1.93292e+03 -2.59799e+05 6.17720e+02 -1.43990e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59144e+04 -8.80754e+04 1.65509e+06 2.99286e+02 1.97585e+02 Constr. rmsd 3.02876e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45805999 vol min/aver 0.372! load imb.: force 13.9% pme mesh/force 1.088 Step Time 45806000 91612.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45126e+03 2.41985e+04 1.78212e+04 1.82002e+02 3.43996e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62305e+04 -2.29080e+03 -2.58623e+05 5.97370e+02 -1.43993e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53959e+04 -8.85974e+04 1.65509e+06 2.96510e+02 1.92599e+02 Constr. rmsd 3.00087e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45806999 vol min/aver 0.377! load imb.: force 13.1% pme mesh/force 1.106 Step Time 45807000 91614.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59713e+03 2.42976e+04 1.79036e+04 1.60365e+02 3.32335e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60163e+04 -2.71095e+03 -2.58068e+05 6.42525e+02 -1.43839e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50388e+04 -8.87997e+04 1.65509e+06 2.94600e+02 6.50918e+01 Constr. rmsd 2.92456e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 45807999 vol min/aver 0.360! load imb.: force 13.5% pme mesh/force 1.096 Step Time 45808000 91616.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44960e+03 2.43802e+04 1.79690e+04 1.59825e+02 3.50354e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62719e+04 -2.58128e+03 -2.58373e+05 6.08709e+02 -1.43611e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60885e+04 -8.75226e+04 1.65517e+06 3.00218e+02 2.68070e+02 Constr. rmsd 3.13509e-06 DD step 45808999 vol min/aver 0.354 load imb.: force 13.6% pme mesh/force 1.060 Step Time 45809000 91618.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50551e+03 2.45384e+04 1.81039e+04 1.85061e+02 3.54929e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62816e+04 -2.25455e+03 -2.58749e+05 6.23145e+02 -1.43217e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53947e+04 -8.78221e+04 1.65540e+06 2.96504e+02 4.53755e+02 Constr. rmsd 2.86317e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45809999 vol min/aver 0.328! load imb.: force 11.2% pme mesh/force 1.048 Step Time 45810000 91620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29337e+03 2.41556e+04 1.81415e+04 2.34445e+02 3.44485e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63197e+04 -2.63902e+03 -2.59107e+05 6.42190e+02 -1.44514e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55359e+04 -8.89782e+04 1.65548e+06 2.97260e+02 1.28388e+02 Constr. rmsd 2.92488e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45810999 vol min/aver 0.353! load imb.: force 8.2% pme mesh/force 1.071 Step Time 45811000 91622.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52142e+03 2.45478e+04 1.79202e+04 1.77219e+02 3.48768e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64167e+04 -2.44184e+03 -2.59405e+05 5.64879e+02 -1.44211e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54900e+04 -8.87210e+04 1.65551e+06 2.97014e+02 -2.12945e+01 Constr. rmsd 2.98463e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 45811999 vol min/aver 0.344! load imb.: force 9.0% pme mesh/force 1.110 Step Time 45812000 91624.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55944e+03 2.40780e+04 1.79735e+04 1.85948e+02 3.50650e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63244e+04 -2.26766e+03 -2.58990e+05 6.06130e+02 -1.44024e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52868e+04 -8.87368e+04 1.65555e+06 2.95927e+02 2.47308e+02 Constr. rmsd 2.97664e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45812999 vol min/aver 0.336! load imb.: force 11.9% pme mesh/force 1.068 Step Time 45813000 91626.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.74005e+03 2.42053e+04 1.80220e+04 1.92332e+02 3.58543e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64597e+04 -2.23706e+03 -2.59062e+05 6.31706e+02 -1.43463e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58959e+04 -8.75669e+04 1.65550e+06 2.99187e+02 -1.02671e+02 Constr. rmsd 3.03048e-06 DD step 45813999 vol min/aver 0.330 load imb.: force 12.6% pme mesh/force 1.056 Step Time 45814000 91628.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55974e+03 2.46134e+04 1.80681e+04 2.25877e+02 3.45850e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63711e+04 -2.62492e+03 -2.59066e+05 6.31482e+02 -1.43763e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53241e+04 -8.84391e+04 1.65573e+06 2.96126e+02 -1.62147e+02 Constr. rmsd 3.00934e-06 DD step 45814999 vol min/aver 0.328 load imb.: force 12.2% pme mesh/force 1.051 Step Time 45815000 91630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.73151e+03 2.45711e+04 1.79442e+04 2.16596e+02 3.40238e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61885e+04 -2.49068e+03 -2.59482e+05 6.49085e+02 -1.44269e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49576e+04 -8.93115e+04 1.65578e+06 2.94165e+02 9.75742e+01 Constr. rmsd 3.11316e-06 DD step 45815999 vol min/aver 0.328 load imb.: force 11.4% pme mesh/force 1.072 Step Time 45816000 91632.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51509e+03 2.40828e+04 1.79323e+04 1.69700e+02 3.33961e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64770e+04 -3.20258e+03 -2.58987e+05 5.95044e+02 -1.45078e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49132e+04 -9.01647e+04 1.65573e+06 2.93927e+02 -2.28652e+02 Constr. rmsd 3.03163e-06 DD step 45816999 vol min/aver 0.350 load imb.: force 10.6% pme mesh/force 1.086 Step Time 45817000 91634.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59697e+03 2.44736e+04 1.77802e+04 2.21500e+02 3.48634e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66028e+04 -1.70553e+03 -2.60839e+05 6.22536e+02 -1.44761e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52060e+04 -8.95546e+04 1.65576e+06 2.95494e+02 -7.38675e+01 Constr. rmsd 2.93689e-06 DD step 45817999 vol min/aver 0.355 load imb.: force 11.4% pme mesh/force 1.055 Step Time 45818000 91636.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62592e+03 2.42789e+04 1.79321e+04 2.04678e+02 3.42639e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65536e+04 -2.49836e+03 -2.59421e+05 6.16662e+02 -1.44281e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48203e+04 -8.94605e+04 1.65568e+06 2.93430e+02 1.81785e+01 Constr. rmsd 2.95901e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45818999 vol min/aver 0.345! load imb.: force 9.4% pme mesh/force 1.100 Step Time 45819000 91638.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53778e+03 2.42244e+04 1.79278e+04 2.05517e+02 3.44338e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64061e+04 -1.95878e+03 -2.59675e+05 6.50180e+02 -1.44239e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45748e+04 -8.96638e+04 1.65574e+06 2.92115e+02 -1.61329e+01 Constr. rmsd 3.00793e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45819999 vol min/aver 0.321! load imb.: force 9.7% pme mesh/force 1.091 Step Time 45820000 91640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32501e+03 2.42585e+04 1.79430e+04 1.89489e+02 3.38379e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63642e+04 -2.89356e+03 -2.58608e+05 6.03469e+02 -1.44434e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51294e+04 -8.93045e+04 1.65569e+06 2.95084e+02 -3.88177e+02 Constr. rmsd 3.05492e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45820999 vol min/aver 0.323! load imb.: force 9.1% pme mesh/force 1.060 Step Time 45821000 91642.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44282e+03 2.40051e+04 1.77831e+04 2.15695e+02 3.42837e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65039e+04 -2.10445e+03 -2.59714e+05 6.38014e+02 -1.44801e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62260e+04 -8.85752e+04 1.65586e+06 3.00954e+02 7.30926e+01 Constr. rmsd 3.01491e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45821999 vol min/aver 0.325! load imb.: force 10.0% pme mesh/force 1.072 Step Time 45822000 91644.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63748e+03 2.47323e+04 1.80025e+04 1.67653e+02 3.30765e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64518e+04 -2.21993e+03 -2.59645e+05 5.97657e+02 -1.43968e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61331e+04 -8.78349e+04 1.65593e+06 3.00456e+02 -2.23936e+02 Constr. rmsd 3.08691e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45822999 vol min/aver 0.357! load imb.: force 10.7% pme mesh/force 1.054 Step Time 45823000 91646.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33893e+03 2.42742e+04 1.78034e+04 1.70215e+02 3.47509e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64512e+04 -2.14395e+03 -2.59575e+05 6.42294e+02 -1.44564e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58269e+04 -8.87367e+04 1.65601e+06 2.98817e+02 4.59598e+02 Constr. rmsd 2.90228e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45823999 vol min/aver 0.376! load imb.: force 10.2% pme mesh/force 1.099 Step Time 45824000 91648.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45450e+03 2.41159e+04 1.79962e+04 1.96634e+02 3.43095e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64029e+04 -1.93340e+03 -2.59980e+05 6.49507e+02 -1.44667e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55123e+04 -8.91545e+04 1.65605e+06 2.97134e+02 3.26758e+01 Constr. rmsd 2.97082e-06 DD step 45824999 vol min/aver 0.353 load imb.: force 10.7% pme mesh/force 1.072 Step Time 45825000 91650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45978e+03 2.43018e+04 1.79598e+04 1.46755e+02 3.43757e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64346e+04 -2.07402e+03 -2.58854e+05 6.32529e+02 -1.43555e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51922e+04 -8.83630e+04 1.65605e+06 2.95420e+02 3.28048e+01 Constr. rmsd 3.01190e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45825999 vol min/aver 0.348! load imb.: force 18.6% pme mesh/force 1.065 Step Time 45826000 91652.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27931e+03 2.42788e+04 1.79056e+04 1.55853e+02 3.47183e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62773e+04 -1.88520e+03 -2.60099e+05 6.29389e+02 -1.44986e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54113e+04 -8.95743e+04 1.65586e+06 2.96593e+02 -2.49955e+01 Constr. rmsd 2.99945e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45826999 vol min/aver 0.376! load imb.: force 11.0% pme mesh/force 1.072 Step Time 45827000 91654.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56898e+03 2.44197e+04 1.80090e+04 1.83171e+02 3.43150e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61447e+04 -1.85241e+03 -2.60007e+05 6.03828e+02 -1.44498e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47018e+04 -8.97965e+04 1.65584e+06 2.92795e+02 4.52249e+02 Constr. rmsd 2.76096e-06 DD step 45827999 vol min/aver 0.354 load imb.: force 8.7% pme mesh/force 1.067 Step Time 45828000 91656.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44841e+03 2.43183e+04 1.79235e+04 1.76928e+02 3.48483e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60071e+04 -2.37352e+03 -2.59145e+05 6.08070e+02 -1.44551e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43531e+04 -9.01979e+04 1.65590e+06 2.90929e+02 1.14660e+02 Constr. rmsd 2.81565e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45828999 vol min/aver 0.340! load imb.: force 12.1% pme mesh/force 1.078 Step Time 45829000 91658.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34448e+03 2.43142e+04 1.80041e+04 1.81458e+02 3.43323e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62480e+04 -2.41113e+03 -2.59266e+05 6.34309e+02 -1.44518e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47003e+04 -8.98173e+04 1.65605e+06 2.92787e+02 2.72730e+01 Constr. rmsd 3.05538e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45829999 vol min/aver 0.342! load imb.: force 14.1% pme mesh/force 1.077 Step Time 45830000 91660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42949e+03 2.42842e+04 1.78898e+04 1.54942e+02 3.48729e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63014e+04 -2.52234e+03 -2.59414e+05 6.30627e+02 -1.44759e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53121e+04 -8.94464e+04 1.65623e+06 2.96062e+02 -2.08877e+02 Constr. rmsd 3.07959e-06 DD step 45830999 vol min/aver 0.343 load imb.: force 12.9% pme mesh/force 1.080 Step Time 45831000 91662.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58804e+03 2.44316e+04 1.79653e+04 1.63332e+02 3.44916e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61106e+04 -2.82047e+03 -2.58597e+05 6.03415e+02 -1.44106e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56906e+04 -8.84152e+04 1.65636e+06 2.98088e+02 -1.31333e+02 Constr. rmsd 2.99981e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45831999 vol min/aver 0.346! load imb.: force 10.3% pme mesh/force 1.063 Step Time 45832000 91664.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45639e+03 2.44485e+04 1.79501e+04 2.11261e+02 3.39867e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61129e+04 -1.91916e+03 -2.59383e+05 6.07236e+02 -1.44117e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60094e+04 -8.81075e+04 1.65624e+06 2.99795e+02 6.72631e+02 Constr. rmsd 2.97317e-06 DD step 45832999 vol min/aver 0.347 load imb.: force 9.8% pme mesh/force 1.073 Step Time 45833000 91666.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43451e+03 2.46876e+04 1.79118e+04 2.16664e+02 3.42588e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62596e+04 -2.39978e+03 -2.58854e+05 6.34536e+02 -1.43683e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54817e+04 -8.82013e+04 1.65617e+06 2.96970e+02 -2.37282e+02 Constr. rmsd 3.06742e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45833999 vol min/aver 0.314! load imb.: force 11.2% pme mesh/force 1.086 Step Time 45834000 91668.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46890e+03 2.43748e+04 1.80438e+04 2.03675e+02 3.33037e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61444e+04 -2.14791e+03 -2.59268e+05 6.36885e+02 -1.44213e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58970e+04 -8.83158e+04 1.65607e+06 2.99193e+02 -1.51828e+02 Constr. rmsd 3.18560e-06 DD step 45834999 vol min/aver 0.294 load imb.: force 9.8% pme mesh/force 1.067 Step Time 45835000 91670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43869e+03 2.42091e+04 1.81276e+04 1.96011e+02 3.39114e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63766e+04 -2.22415e+03 -2.58637e+05 6.12748e+02 -1.43509e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57303e+04 -8.77790e+04 1.65601e+06 2.98301e+02 4.85271e+01 Constr. rmsd 3.19427e-06 DD step 45835999 vol min/aver 0.275 load imb.: force 10.9% pme mesh/force 1.088 Step Time 45836000 91672.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47251e+03 2.44016e+04 1.81869e+04 2.13072e+02 3.37054e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61117e+04 -2.72968e+03 -2.57889e+05 5.99297e+02 -1.43263e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56827e+04 -8.75806e+04 1.65610e+06 2.98046e+02 -2.61535e+02 Constr. rmsd 3.07774e-06 DD step 45836999 vol min/aver 0.301 load imb.: force 10.4% pme mesh/force 1.066 Step Time 45837000 91674.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38951e+03 2.46225e+04 1.82872e+04 1.95997e+02 3.45280e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61492e+04 -2.31354e+03 -2.58519e+05 6.48063e+02 -1.43087e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58892e+04 -8.71980e+04 1.65617e+06 2.99151e+02 -7.32994e+01 Constr. rmsd 3.05336e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45837999 vol min/aver 0.301! load imb.: force 9.3% pme mesh/force 1.088 Step Time 45838000 91676.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61390e+03 2.47296e+04 1.82127e+04 2.06493e+02 3.39774e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63898e+04 -2.78611e+03 -2.58086e+05 6.71316e+02 -1.42651e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62568e+04 -8.63939e+04 1.65627e+06 3.01118e+02 -2.51370e+02 Constr. rmsd 3.11285e-06 DD step 45838999 vol min/aver 0.282 load imb.: force 11.3% pme mesh/force 1.036 Step Time 45839000 91678.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45450e+03 2.46916e+04 1.78295e+04 1.87940e+02 3.46549e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62035e+04 -2.61111e+03 -2.58405e+05 6.19702e+02 -1.43564e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58467e+04 -8.77175e+04 1.65628e+06 2.98923e+02 1.46299e+02 Constr. rmsd 2.92113e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 45839999 vol min/aver 0.288! load imb.: force 11.7% pme mesh/force 1.086 Step Time 45840000 91680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34579e+03 2.46146e+04 1.77446e+04 1.78004e+02 3.37123e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62200e+04 -2.97480e+03 -2.57715e+05 6.20582e+02 -1.43595e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52979e+04 -8.82973e+04 1.65625e+06 2.95986e+02 -2.16585e+02 Constr. rmsd 3.03963e-06 DD step 45840999 vol min/aver 0.278 load imb.: force 7.3% pme mesh/force 1.088 Step Time 45841000 91682.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65972e+03 2.47940e+04 1.79843e+04 2.03897e+02 3.40273e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61004e+04 -2.11541e+03 -2.58819e+05 6.65019e+02 -1.43125e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50499e+04 -8.80747e+04 1.65647e+06 2.94659e+02 -5.66025e+02 Constr. rmsd 2.86534e-06 DD step 45841999 vol min/aver 0.277 load imb.: force 11.7% pme mesh/force 1.079 Step Time 45842000 91684.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60986e+03 2.45365e+04 1.79501e+04 2.18263e+02 3.36126e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60158e+04 -1.93569e+03 -2.59223e+05 6.53370e+02 -1.43814e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60757e+04 -8.77382e+04 1.65645e+06 3.00149e+02 2.41605e+02 Constr. rmsd 3.04693e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 45842999 vol min/aver 0.278! load imb.: force 9.9% pme mesh/force 1.103 Step Time 45843000 91686.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68847e+03 2.44064e+04 1.79028e+04 1.89196e+02 3.47304e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65390e+04 -1.99826e+03 -2.59230e+05 6.75749e+02 -1.43354e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.65237e+04 -8.68300e+04 1.65651e+06 3.02548e+02 3.25693e+02 Constr. rmsd 3.01097e-06 DD step 45843999 vol min/aver 0.301 load imb.: force 8.2% pme mesh/force 1.099 Step Time 45844000 91688.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64072e+03 2.42950e+04 1.80069e+04 1.87200e+02 3.45488e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63154e+04 -2.22597e+03 -2.59005e+05 6.66255e+02 -1.43665e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53335e+04 -8.83316e+04 1.65657e+06 2.96177e+02 -4.69870e+02 Constr. rmsd 3.08208e-06 DD step 45844999 vol min/aver 0.290 load imb.: force 11.3% pme mesh/force 1.078 Step Time 45845000 91690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58702e+03 2.45034e+04 1.78828e+04 1.65430e+02 3.47278e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64289e+04 -3.21770e+03 -2.58480e+05 5.88089e+02 -1.44070e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44823e+04 -8.95873e+04 1.65674e+06 2.91621e+02 -3.97427e+02 Constr. rmsd 2.90963e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 45845999 vol min/aver 0.324! load imb.: force 11.6% pme mesh/force 1.089 Step Time 45846000 91692.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39837e+03 2.42409e+04 1.80414e+04 2.23956e+02 3.39214e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62269e+04 -2.08379e+03 -2.59264e+05 6.52746e+02 -1.44172e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49665e+04 -8.92050e+04 1.65680e+06 2.94213e+02 2.59665e+02 Constr. rmsd 2.99343e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 45846999 vol min/aver 0.311! load imb.: force 13.9% pme mesh/force 1.098 Step Time 45847000 91694.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44538e+03 2.42219e+04 1.80585e+04 2.27517e+02 3.40503e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62268e+04 -2.14927e+03 -2.59973e+05 6.32046e+02 -1.44905e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48806e+04 -9.00244e+04 1.65661e+06 2.93752e+02 -1.74874e+02 Constr. rmsd 2.93376e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 45847999 vol min/aver 0.301! load imb.: force 9.4% pme mesh/force 1.117 Step Time 45848000 91696.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47177e+03 2.40536e+04 1.78486e+04 1.79243e+02 3.39401e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64168e+04 -2.60325e+03 -2.59192e+05 6.02697e+02 -1.44829e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52988e+04 -8.95301e+04 1.65671e+06 2.95991e+02 -6.25432e+02 Constr. rmsd 3.00630e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 45848999 vol min/aver 0.291! load imb.: force 7.4% pme mesh/force 1.099 Step Time 45849000 91698.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49107e+03 2.41114e+04 1.78504e+04 1.49458e+02 3.46131e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62066e+04 -2.29222e+03 -2.59691e+05 6.31882e+02 -1.45081e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52080e+04 -8.98728e+04 1.65690e+06 2.95505e+02 -8.72525e+01 Constr. rmsd 3.00829e-06 DD step 45849999 vol min/aver 0.271 load imb.: force 7.9% pme mesh/force 1.118 Step Time 45850000 91700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50232e+03 2.43851e+04 1.78640e+04 1.83963e+02 3.45712e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62139e+04 -2.79844e+03 -2.59346e+05 5.97450e+02 -1.44941e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57649e+04 -8.91756e+04 1.65696e+06 2.98486e+02 -7.33673e+01 Constr. rmsd 3.03328e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 45850999 vol min/aver 0.276! load imb.: force 11.2% pme mesh/force 1.062 Step Time 45851000 91702.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.80758e+03 2.44531e+04 1.79054e+04 1.56498e+02 3.45566e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64083e+04 -2.49110e+03 -2.59527e+05 6.10924e+02 -1.44221e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47398e+04 -8.94811e+04 1.65703e+06 2.92999e+02 -1.81829e+02 Constr. rmsd 2.99249e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 45851999 vol min/aver 0.273! load imb.: force 6.9% pme mesh/force 1.108 Step Time 45852000 91704.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62833e+03 2.44149e+04 1.79758e+04 1.70697e+02 3.51776e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63898e+04 -2.21555e+03 -2.59796e+05 6.07237e+02 -1.44307e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54603e+04 -8.88469e+04 1.65698e+06 2.96855e+02 -5.83472e+01 Constr. rmsd 2.98324e-06 DD step 45852999 vol min/aver 0.280 load imb.: force 8.8% pme mesh/force 1.097 Step Time 45853000 91706.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56733e+03 2.43478e+04 1.78891e+04 1.74513e+02 3.30222e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61444e+04 -2.13735e+03 -2.59561e+05 6.28385e+02 -1.44645e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55678e+04 -8.90771e+04 1.65691e+06 2.97431e+02 -3.36967e+02 Constr. rmsd 3.03199e-06 DD step 45853999 vol min/aver 0.274 load imb.: force 10.9% pme mesh/force 1.074 Step Time 45854000 91708.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36082e+03 2.42324e+04 1.78134e+04 1.54047e+02 3.40109e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63360e+04 -3.12099e+03 -2.58231e+05 6.08024e+02 -1.44446e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55322e+04 -8.89143e+04 1.65705e+06 2.97240e+02 -2.86177e+02 Constr. rmsd 2.89609e-06 DD step 45854999 vol min/aver 0.279 load imb.: force 10.7% pme mesh/force 1.059 Step Time 45855000 91710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43641e+03 2.46124e+04 1.77888e+04 1.91074e+02 3.35768e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59958e+04 -2.55064e+03 -2.58205e+05 6.30539e+02 -1.43743e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57542e+04 -8.79886e+04 1.65709e+06 2.98429e+02 2.34443e+02 Constr. rmsd 3.01548e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 45855999 vol min/aver 0.286! load imb.: force 12.1% pme mesh/force 1.058 Step Time 45856000 91712.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41762e+03 2.41523e+04 1.80207e+04 2.03557e+02 3.50156e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61299e+04 -2.17359e+03 -2.58954e+05 6.01556e+02 -1.44100e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53273e+04 -8.87727e+04 1.65727e+06 2.96143e+02 1.71205e+02 Constr. rmsd 2.96975e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 45856999 vol min/aver 0.306! load imb.: force 12.9% pme mesh/force 1.080 Step Time 45857000 91714.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34463e+03 2.42396e+04 1.79462e+04 2.09452e+02 3.35386e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63024e+04 -2.79446e+03 -2.59020e+05 6.46160e+02 -1.44773e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58829e+04 -8.88896e+04 1.65723e+06 2.99118e+02 -1.17692e+02 Constr. rmsd 3.00431e-06 DD step 45857999 vol min/aver 0.289 load imb.: force 12.0% pme mesh/force 1.090 Step Time 45858000 91716.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40042e+03 2.42335e+04 1.78979e+04 1.85155e+02 3.44090e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62274e+04 -2.44393e+03 -2.58769e+05 6.23578e+02 -1.44204e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50345e+04 -8.91697e+04 1.65724e+06 2.94576e+02 4.31495e+02 Constr. rmsd 3.05789e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 45858999 vol min/aver 0.316! load imb.: force 9.0% pme mesh/force 1.114 Step Time 45859000 91718.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30865e+03 2.41884e+04 1.79292e+04 2.01343e+02 3.44182e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63656e+04 -2.35691e+03 -2.58710e+05 6.14992e+02 -1.44016e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56279e+04 -8.83885e+04 1.65708e+06 2.97753e+02 4.17851e+01 Constr. rmsd 3.00485e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45859999 vol min/aver 0.294! load imb.: force 10.5% pme mesh/force 1.080 Step Time 45860000 91720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63523e+03 2.46287e+04 1.79307e+04 1.86046e+02 3.42265e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60569e+04 -2.43617e+03 -2.58544e+05 6.28578e+02 -1.43491e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52766e+04 -8.82148e+04 1.65729e+06 2.95872e+02 -1.95534e+02 Constr. rmsd 2.93603e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45860999 vol min/aver 0.313! load imb.: force 16.4% pme mesh/force 1.087 Step Time 45861000 91722.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45477e+03 2.42683e+04 1.80021e+04 1.87064e+02 3.37975e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61442e+04 -2.47672e+03 -2.59005e+05 6.05971e+02 -1.44440e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55958e+04 -8.88442e+04 1.65739e+06 2.97580e+02 7.94704e+01 Constr. rmsd 3.04202e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45861999 vol min/aver 0.305! load imb.: force 9.0% pme mesh/force 1.084 Step Time 45862000 91724.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61665e+03 2.44397e+04 1.79284e+04 1.94409e+02 3.52463e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61882e+04 -2.05867e+03 -2.60307e+05 5.96991e+02 -1.44877e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54225e+04 -8.94543e+04 1.65762e+06 2.96653e+02 1.31668e+02 Constr. rmsd 3.00407e-06 DD step 45862999 vol min/aver 0.308 load imb.: force 8.8% pme mesh/force 1.086 Step Time 45863000 91726.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47379e+03 2.47156e+04 1.78520e+04 1.90237e+02 3.36359e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62097e+04 -3.18078e+03 -2.58543e+05 6.25716e+02 -1.44293e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53114e+04 -8.89817e+04 1.65738e+06 2.96058e+02 -3.92651e+02 Constr. rmsd 2.95116e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45863999 vol min/aver 0.329! load imb.: force 8.9% pme mesh/force 1.074 Step Time 45864000 91728.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50257e+03 2.44104e+04 1.80945e+04 1.69330e+02 3.45004e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64003e+04 -2.82043e+03 -2.58562e+05 6.15473e+02 -1.43740e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51630e+04 -8.85770e+04 1.65741e+06 2.95264e+02 -1.25069e+02 Constr. rmsd 2.88936e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 45864999 vol min/aver 0.336! load imb.: force 9.0% pme mesh/force 1.112 Step Time 45865000 91730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53066e+03 2.43620e+04 1.79790e+04 1.96953e+02 3.45983e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61564e+04 -2.53907e+03 -2.58300e+05 6.29842e+02 -1.43524e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59607e+04 -8.75638e+04 1.65743e+06 2.99534e+02 -3.82966e+02 Constr. rmsd 3.31858e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 45865999 vol min/aver 0.312! load imb.: force 13.4% pme mesh/force 1.108 Step Time 45866000 91732.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.73429e+03 2.45928e+04 1.79869e+04 2.06954e+02 3.33671e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61192e+04 -2.48030e+03 -2.58126e+05 6.57117e+02 -1.42972e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56164e+04 -8.73561e+04 1.65731e+06 2.97691e+02 -6.54068e+02 Constr. rmsd 2.97333e-06 DD step 45866999 vol min/aver 0.315 load imb.: force 12.6% pme mesh/force 1.233 Step Time 45867000 91734.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49453e+03 2.44707e+04 1.79877e+04 1.47007e+02 3.37486e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65435e+04 -2.32091e+03 -2.59002e+05 6.44728e+02 -1.43660e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56085e+04 -8.80514e+04 1.65735e+06 2.97648e+02 -3.98348e+02 Constr. rmsd 2.80390e-06 DD step 45867999 vol min/aver 0.333 load imb.: force 10.2% pme mesh/force 1.117 Step Time 45868000 91736.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53003e+03 2.38494e+04 1.80561e+04 1.61263e+02 3.50640e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63159e+04 -1.95740e+03 -2.59882e+05 6.33244e+02 -1.44788e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54118e+04 -8.93757e+04 1.65725e+06 2.96596e+02 -1.18289e+02 Constr. rmsd 2.99257e-06 DD step 45868999 vol min/aver 0.340 load imb.: force 10.0% pme mesh/force 1.095 Step Time 45869000 91738.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38209e+03 2.44888e+04 1.78751e+04 1.85181e+02 3.40481e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60528e+04 -2.84535e+03 -2.58366e+05 6.04149e+02 -1.44219e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55663e+04 -8.86524e+04 1.65755e+06 2.97423e+02 -3.49931e+02 Constr. rmsd 3.00206e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 45869999 vol min/aver 0.364! load imb.: force 9.5% pme mesh/force 1.080 Step Time 45870000 91740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43227e+03 2.44830e+04 1.79407e+04 2.18389e+02 3.44032e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63025e+04 -3.11872e+03 -2.58176e+05 6.55990e+02 -1.43822e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61071e+04 -8.77148e+04 1.65752e+06 3.00317e+02 -1.13385e+02 Constr. rmsd 2.95174e-06 DD step 45870999 vol min/aver 0.358 load imb.: force 7.8% pme mesh/force 1.125 Step Time 45871000 91742.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42465e+03 2.49519e+04 1.78613e+04 1.72785e+02 3.42403e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61412e+04 -2.43991e+03 -2.58478e+05 6.34152e+02 -1.43308e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59640e+04 -8.73439e+04 1.65752e+06 2.99551e+02 2.57612e+02 Constr. rmsd 3.02743e-06 DD step 45871999 vol min/aver 0.331 load imb.: force 9.1% pme mesh/force 1.083 Step Time 45872000 91744.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47089e+03 2.47524e+04 1.80425e+04 2.30746e+02 3.43560e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62035e+04 -2.44949e+03 -2.58518e+05 6.33086e+02 -1.43199e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64684e+04 -8.67302e+04 1.65755e+06 3.02252e+02 -3.31624e+02 Constr. rmsd 2.91935e-06 DD step 45872999 vol min/aver 0.343 load imb.: force 11.1% pme mesh/force 1.094 Step Time 45873000 91746.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44761e+03 2.45673e+04 1.81248e+04 1.61915e+02 3.40532e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62569e+04 -2.43077e+03 -2.59177e+05 6.55821e+02 -1.43988e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57144e+04 -8.82734e+04 1.65758e+06 2.98216e+02 4.00207e+01 Constr. rmsd 2.98872e-06 DD step 45873999 vol min/aver 0.329 load imb.: force 7.9% pme mesh/force 1.107 Step Time 45874000 91748.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43346e+03 2.45855e+04 1.79532e+04 2.15042e+02 3.36746e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59717e+04 -3.26417e+03 -2.57550e+05 6.10327e+02 -1.43678e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49161e+04 -8.87615e+04 1.65761e+06 2.93942e+02 -1.73574e+02 Constr. rmsd 2.98729e-06 DD step 45874999 vol min/aver 0.333 load imb.: force 9.2% pme mesh/force 1.074 Step Time 45875000 91750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50112e+03 2.41320e+04 1.80697e+04 1.76567e+02 3.42136e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60735e+04 -1.55620e+03 -2.59883e+05 6.03920e+02 -1.44461e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55519e+04 -8.89087e+04 1.65765e+06 2.97345e+02 2.39237e+02 Constr. rmsd 2.95825e-06 DD step 45875999 vol min/aver 0.319 load imb.: force 10.2% pme mesh/force 1.063 Step Time 45876000 91752.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50621e+03 2.39682e+04 1.79324e+04 1.67233e+02 3.45485e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63525e+04 -2.04774e+03 -2.59649e+05 6.57706e+02 -1.44658e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49527e+04 -8.97048e+04 1.65769e+06 2.94138e+02 2.79749e+02 Constr. rmsd 2.83723e-06 DD step 45876999 vol min/aver 0.295 load imb.: force 9.1% pme mesh/force 1.127 Step Time 45877000 91754.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42883e+03 2.42480e+04 1.78263e+04 1.92610e+02 3.45518e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62030e+04 -2.39914e+03 -2.58580e+05 6.12161e+02 -1.44013e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51159e+04 -8.88973e+04 1.65779e+06 2.95012e+02 5.83731e+01 Constr. rmsd 2.90218e-06 DD step 45877999 vol min/aver 0.301 load imb.: force 15.6% pme mesh/force 1.099 Step Time 45878000 91756.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48239e+03 2.43959e+04 1.79949e+04 1.72181e+02 3.45071e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61318e+04 -1.65850e+03 -2.59827e+05 5.98034e+02 -1.44260e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55728e+04 -8.86869e+04 1.65779e+06 2.97458e+02 -2.27128e+02 Constr. rmsd 3.04831e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45878999 vol min/aver 0.286! load imb.: force 10.0% pme mesh/force 1.100 Step Time 45879000 91758.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53642e+03 2.44894e+04 1.80376e+04 1.73180e+02 3.48209e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62165e+04 -1.91592e+03 -2.59017e+05 6.06860e+02 -1.43391e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51208e+04 -8.82699e+04 1.65782e+06 2.95038e+02 4.30324e+02 Constr. rmsd 2.93199e-06 DD step 45879999 vol min/aver 0.298 load imb.: force 10.0% pme mesh/force 1.102 Step Time 45880000 91760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44358e+03 2.47093e+04 1.79343e+04 2.27099e+02 3.31009e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60394e+04 -2.13178e+03 -2.58763e+05 6.11546e+02 -1.43620e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52369e+04 -8.83829e+04 1.65778e+06 2.95659e+02 -9.83517e+00 Constr. rmsd 3.06114e-06 DD step 45880999 vol min/aver 0.346 load imb.: force 10.3% pme mesh/force 1.080 Step Time 45881000 91762.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55615e+03 2.42409e+04 1.80567e+04 1.68995e+02 3.46849e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63605e+04 -2.29252e+03 -2.59069e+05 6.36099e+02 -1.43874e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57396e+04 -8.81343e+04 1.65783e+06 2.98351e+02 1.80727e+02 Constr. rmsd 3.01242e-06 DD step 45881999 vol min/aver 0.354 load imb.: force 9.1% pme mesh/force 1.056 Step Time 45882000 91764.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65700e+03 2.43980e+04 1.81325e+04 1.83122e+02 3.47837e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64161e+04 -2.59763e+03 -2.58563e+05 6.70351e+02 -1.43225e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58482e+04 -8.73772e+04 1.65792e+06 2.98932e+02 -4.58160e+02 Constr. rmsd 2.99887e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 45882999 vol min/aver 0.340! load imb.: force 13.2% pme mesh/force 1.111 Step Time 45883000 91766.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66637e+03 2.42227e+04 1.78574e+04 2.05572e+02 3.36406e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60994e+04 -2.58755e+03 -2.58090e+05 6.67179e+02 -1.43595e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52959e+04 -8.82993e+04 1.65808e+06 2.95976e+02 -4.87093e+02 Constr. rmsd 3.11229e-06 DD step 45883999 vol min/aver 0.358 load imb.: force 12.0% pme mesh/force 1.088 Step Time 45884000 91768.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42421e+03 2.46880e+04 1.79633e+04 1.84074e+02 3.49040e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61642e+04 -1.71762e+03 -2.59741e+05 6.13853e+02 -1.43930e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50342e+04 -8.88959e+04 1.65817e+06 2.94574e+02 6.66286e+02 Constr. rmsd 2.91648e-06 DD step 45884999 vol min/aver 0.360 load imb.: force 11.2% pme mesh/force 1.068 Step Time 45885000 91770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34013e+03 2.42706e+04 1.80212e+04 2.12187e+02 3.51607e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63608e+04 -2.94286e+03 -2.58423e+05 6.60241e+02 -1.43985e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52191e+04 -8.87657e+04 1.65811e+06 2.95565e+02 1.20278e+02 Constr. rmsd 2.88705e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 45885999 vol min/aver 0.353! load imb.: force 9.1% pme mesh/force 1.070 Step Time 45886000 91772.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30012e+03 2.41293e+04 1.79973e+04 1.60567e+02 3.47346e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64227e+04 -2.12575e+03 -2.59083e+05 6.03275e+02 -1.44122e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53168e+04 -8.88050e+04 1.65822e+06 2.96088e+02 2.82583e+02 Constr. rmsd 3.08149e-06 DD step 45886999 vol min/aver 0.344 load imb.: force 9.2% pme mesh/force 1.049 Step Time 45887000 91774.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37782e+03 2.44951e+04 1.81056e+04 1.92881e+02 3.40488e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59786e+04 -2.51480e+03 -2.59378e+05 5.93561e+02 -1.44745e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51625e+04 -8.95821e+04 1.65841e+06 2.95261e+02 9.23775e+01 Constr. rmsd 3.12479e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 45887999 vol min/aver 0.380! load imb.: force 8.6% pme mesh/force 1.099 Step Time 45888000 91776.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36916e+03 2.45909e+04 1.78846e+04 1.73035e+02 3.44123e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61412e+04 -2.20963e+03 -2.59156e+05 6.17534e+02 -1.44148e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59680e+04 -8.81804e+04 1.65854e+06 2.99573e+02 6.93856e+02 Constr. rmsd 2.98390e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 45888999 vol min/aver 0.370! load imb.: force 11.1% pme mesh/force 1.074 Step Time 45889000 91778.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35706e+03 2.42125e+04 1.80078e+04 2.23845e+02 3.43324e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59963e+04 -2.72129e+03 -2.59071e+05 6.76159e+02 -1.44886e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54025e+04 -8.94832e+04 1.65850e+06 2.96546e+02 1.45566e+02 Constr. rmsd 2.92462e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 45889999 vol min/aver 0.353! load imb.: force 11.3% pme mesh/force 1.089 Step Time 45890000 91780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38787e+03 2.48621e+04 1.78718e+04 1.65928e+02 3.46578e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60731e+04 -2.55383e+03 -2.59200e+05 6.44033e+02 -1.44283e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48679e+04 -8.94154e+04 1.65854e+06 2.93685e+02 -2.99380e+01 Constr. rmsd 2.90675e-06 DD step 45890999 vol min/aver 0.363 load imb.: force 8.3% pme mesh/force 1.066 Step Time 45891000 91782.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65640e+03 2.44432e+04 1.81789e+04 1.89474e+02 3.51408e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61640e+04 -2.65052e+03 -2.59478e+05 6.09104e+02 -1.44373e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53484e+04 -8.90250e+04 1.65868e+06 2.96256e+02 -7.34410e+01 Constr. rmsd 3.14241e-06 DD step 45891999 vol min/aver 0.354 load imb.: force 9.5% pme mesh/force 1.039 Step Time 45892000 91784.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52272e+03 2.42715e+04 1.79629e+04 1.57069e+02 3.52477e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62818e+04 -2.45660e+03 -2.59302e+05 6.12532e+02 -1.44426e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50221e+04 -8.94038e+04 1.65871e+06 2.94510e+02 1.16012e+02 Constr. rmsd 3.04914e-06 DD step 45892999 vol min/aver 0.348 load imb.: force 11.8% pme mesh/force 1.081 Step Time 45893000 91786.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49588e+03 2.41773e+04 1.77901e+04 2.09973e+02 3.49032e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62034e+04 -2.55655e+03 -2.59255e+05 6.24231e+02 -1.44820e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54133e+04 -8.94067e+04 1.65872e+06 2.96604e+02 3.52986e+02 Constr. rmsd 3.01667e-06 DD step 45893999 vol min/aver 0.351 load imb.: force 12.4% pme mesh/force 1.084 Step Time 45894000 91788.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51261e+03 2.42860e+04 1.78122e+04 1.74873e+02 3.51603e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62272e+04 -2.74594e+03 -2.59347e+05 6.42069e+02 -1.44922e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48524e+04 -9.00697e+04 1.65874e+06 2.93602e+02 9.44187e+01 Constr. rmsd 2.98164e-06 DD step 45894999 vol min/aver 0.342 load imb.: force 10.9% pme mesh/force 1.033 Step Time 45895000 91790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52383e+03 2.43058e+04 1.81324e+04 1.60705e+02 3.49852e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62372e+04 -1.84174e+03 -2.59935e+05 6.87293e+02 -1.44230e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49103e+04 -8.93202e+04 1.65867e+06 2.93911e+02 4.37173e+02 Constr. rmsd 3.00227e-06 DD step 45895999 vol min/aver 0.339 load imb.: force 13.0% pme mesh/force 1.065 Step Time 45896000 91792.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46697e+03 2.49714e+04 1.79745e+04 1.88417e+02 3.44851e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61695e+04 -2.49695e+03 -2.58623e+05 6.10451e+02 -1.43291e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55006e+04 -8.77899e+04 1.65856e+06 2.97071e+02 3.55670e+00 Constr. rmsd 3.04409e-06 DD step 45896999 vol min/aver 0.333 load imb.: force 10.5% pme mesh/force 1.060 Step Time 45897000 91794.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37612e+03 2.42846e+04 1.78413e+04 1.98301e+02 3.36705e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63814e+04 -2.52221e+03 -2.59659e+05 6.08045e+02 -1.45125e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54246e+04 -8.97001e+04 1.65860e+06 2.96665e+02 1.38759e+01 Constr. rmsd 2.97170e-06 DD step 45897999 vol min/aver 0.361 load imb.: force 10.7% pme mesh/force 1.041 Step Time 45898000 91796.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40334e+03 2.42162e+04 1.80504e+04 1.89576e+02 3.46839e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63107e+04 -2.12245e+03 -2.59938e+05 6.23489e+02 -1.44798e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47015e+04 -9.00965e+04 1.65870e+06 2.92794e+02 3.86448e+02 Constr. rmsd 2.93822e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45898999 vol min/aver 0.353! load imb.: force 11.4% pme mesh/force 1.078 Step Time 45899000 91798.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23729e+03 2.44008e+04 1.80738e+04 1.56003e+02 3.45616e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63524e+04 -2.96940e+03 -2.58717e+05 5.88562e+02 -1.44421e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50435e+04 -8.93777e+04 1.65876e+06 2.94624e+02 -9.59333e+01 Constr. rmsd 3.04221e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45899999 vol min/aver 0.359! load imb.: force 12.8% pme mesh/force 1.048 Step Time 45900000 91800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43920e+03 2.45229e+04 1.81040e+04 1.69165e+02 3.51280e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63212e+04 -2.67428e+03 -2.58861e+05 6.30139e+02 -1.43836e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54731e+04 -8.83632e+04 1.65895e+06 2.96924e+02 -5.72898e+01 Constr. rmsd 2.97235e-06 DD step 45900999 vol min/aver 0.367 load imb.: force 10.6% pme mesh/force 1.115 Step Time 45901000 91802.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31622e+03 2.39496e+04 1.79275e+04 1.80110e+02 3.44684e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61426e+04 -2.56839e+03 -2.58308e+05 6.22564e+02 -1.44291e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52432e+04 -8.90476e+04 1.65878e+06 2.95694e+02 -1.31170e+02 Constr. rmsd 2.98854e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45901999 vol min/aver 0.350! load imb.: force 9.3% pme mesh/force 1.071 Step Time 45902000 91804.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42572e+03 2.43874e+04 1.78490e+04 1.81916e+02 3.55325e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63129e+04 -1.93603e+03 -2.58814e+05 6.16344e+02 -1.43423e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48679e+04 -8.85553e+04 1.65876e+06 2.93684e+02 3.47115e+02 Constr. rmsd 2.92701e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 45902999 vol min/aver 0.374! load imb.: force 11.2% pme mesh/force 1.101 Step Time 45903000 91806.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37702e+03 2.43546e+04 1.80558e+04 1.77045e+02 3.44476e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63667e+04 -1.96489e+03 -2.60248e+05 6.38020e+02 -1.44798e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54370e+04 -8.93615e+04 1.65900e+06 2.96731e+02 1.27825e+02 Constr. rmsd 2.82989e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45903999 vol min/aver 0.359! load imb.: force 12.9% pme mesh/force 1.081 Step Time 45904000 91808.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33908e+03 2.43985e+04 1.79889e+04 1.92617e+02 3.44042e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61029e+04 -2.03466e+03 -2.59123e+05 5.84028e+02 -1.44111e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55148e+04 -8.85963e+04 1.65893e+06 2.97147e+02 -2.17410e+02 Constr. rmsd 2.98208e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45904999 vol min/aver 0.366! load imb.: force 14.2% pme mesh/force 1.039 Step Time 45905000 91810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60465e+03 2.47336e+04 1.80087e+04 1.75763e+02 3.46979e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65986e+04 -2.80665e+03 -2.58086e+05 6.49366e+02 -1.42652e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48022e+04 -8.78497e+04 1.65882e+06 2.93333e+02 -9.18913e+01 Constr. rmsd 2.86956e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45905999 vol min/aver 0.351! load imb.: force 9.2% pme mesh/force 1.065 Step Time 45906000 91812.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61987e+03 2.45664e+04 1.80931e+04 2.23100e+02 3.46701e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64033e+04 -2.51723e+03 -2.58811e+05 6.17719e+02 -1.43338e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49718e+04 -8.83658e+04 1.65887e+06 2.94241e+02 -1.77110e+02 Constr. rmsd 2.97508e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45906999 vol min/aver 0.363! load imb.: force 8.3% pme mesh/force 1.094 Step Time 45907000 91814.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42515e+03 2.42538e+04 1.79094e+04 2.34349e+02 3.32031e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65362e+04 -2.38053e+03 -2.59248e+05 6.49109e+02 -1.44300e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57882e+04 -8.85116e+04 1.65889e+06 2.98610e+02 -2.93398e+02 Constr. rmsd 3.06689e-06 DD step 45907999 vol min/aver 0.363 load imb.: force 10.7% pme mesh/force 1.067 Step Time 45908000 91816.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52042e+03 2.45948e+04 1.79587e+04 1.83725e+02 3.41342e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64279e+04 -2.11631e+03 -2.59105e+05 6.54487e+02 -1.43468e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56755e+04 -8.77923e+04 1.65888e+06 2.98007e+02 -3.25493e+02 Constr. rmsd 3.06321e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45908999 vol min/aver 0.358! load imb.: force 9.1% pme mesh/force 1.105 Step Time 45909000 91818.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57213e+03 2.37932e+04 1.77626e+04 1.77592e+02 3.41195e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66535e+04 -2.40700e+03 -2.59148e+05 6.16026e+02 -1.44568e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54995e+04 -8.90680e+04 1.65889e+06 2.97065e+02 -1.97623e+02 Constr. rmsd 2.97629e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45909999 vol min/aver 0.349! load imb.: force 11.1% pme mesh/force 1.091 Step Time 45910000 91820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45893e+03 2.41699e+04 1.77357e+04 1.96019e+02 3.47631e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66585e+04 -2.04906e+03 -2.59285e+05 6.29220e+02 -1.44009e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53713e+04 -8.86380e+04 1.65906e+06 2.96379e+02 -1.77888e+01 Constr. rmsd 2.92637e-06 DD step 45910999 vol min/aver 0.323 load imb.: force 12.5% pme mesh/force 1.081 Step Time 45911000 91822.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44687e+03 2.44693e+04 1.78014e+04 1.45693e+02 3.45299e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64905e+04 -1.96315e+03 -2.59572e+05 6.18450e+02 -1.44110e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54629e+04 -8.86470e+04 1.65913e+06 2.96869e+02 4.76919e+01 Constr. rmsd 3.04931e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45911999 vol min/aver 0.336! load imb.: force 10.9% pme mesh/force 1.086 Step Time 45912000 91824.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45847e+03 2.42978e+04 1.77646e+04 1.97144e+02 3.62916e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65812e+04 -2.31826e+03 -2.58459e+05 6.37351e+02 -1.43212e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57212e+04 -8.74903e+04 1.65903e+06 2.98252e+02 6.99643e+02 Constr. rmsd 3.14754e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45912999 vol min/aver 0.337! load imb.: force 12.7% pme mesh/force 1.036 Step Time 45913000 91826.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46809e+03 2.44893e+04 1.77780e+04 1.63893e+02 3.26855e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63665e+04 -2.51172e+03 -2.58341e+05 6.71026e+02 -1.43647e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48076e+04 -8.88394e+04 1.65916e+06 2.93362e+02 -3.49759e+02 Constr. rmsd 2.91199e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45913999 vol min/aver 0.357! load imb.: force 12.2% pme mesh/force 1.079 Step Time 45914000 91828.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55538e+03 2.41099e+04 1.78646e+04 1.87409e+02 3.44796e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65694e+04 -2.06195e+03 -2.59340e+05 5.98495e+02 -1.44068e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52363e+04 -8.88322e+04 1.65916e+06 2.95656e+02 -1.84531e+02 Constr. rmsd 2.99839e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45914999 vol min/aver 0.371! load imb.: force 8.0% pme mesh/force 1.059 Step Time 45915000 91830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42567e+03 2.43917e+04 1.79757e+04 1.91800e+02 3.38647e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65071e+04 -2.04145e+03 -2.59257e+05 6.28537e+02 -1.43792e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49762e+04 -8.88154e+04 1.65912e+06 2.94264e+02 1.11240e+02 Constr. rmsd 2.89968e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45915999 vol min/aver 0.395! load imb.: force 10.3% pme mesh/force 1.063 Step Time 45916000 91832.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56860e+03 2.41257e+04 1.78027e+04 1.53249e+02 3.44299e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64572e+04 -2.13645e+03 -2.58891e+05 6.19586e+02 -1.43857e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54982e+04 -8.83592e+04 1.65921e+06 2.97058e+02 -1.16412e+02 Constr. rmsd 3.12080e-06 DD step 45916999 vol min/aver 0.356 load imb.: force 10.5% pme mesh/force 1.043 Step Time 45917000 91834.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61856e+03 2.38876e+04 1.79429e+04 1.75709e+02 3.35165e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64606e+04 -2.08146e+03 -2.59965e+05 6.27479e+02 -1.44982e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50580e+04 -8.99243e+04 1.65923e+06 2.94702e+02 -2.80285e+02 Constr. rmsd 2.97383e-06 DD step 45917999 vol min/aver 0.331 load imb.: force 9.2% pme mesh/force 1.084 Step Time 45918000 91836.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40276e+03 2.40931e+04 1.80208e+04 1.74000e+02 3.54861e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64351e+04 -2.21936e+03 -2.59723e+05 5.94368e+02 -1.44673e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48760e+04 -8.97974e+04 1.65924e+06 2.93728e+02 2.11779e+02 Constr. rmsd 3.12544e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45918999 vol min/aver 0.353! load imb.: force 9.7% pme mesh/force 1.077 Step Time 45919000 91838.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45990e+03 2.38776e+04 1.80846e+04 1.81545e+02 3.43080e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63781e+04 -2.23842e+03 -2.59311e+05 6.12772e+02 -1.44524e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56756e+04 -8.88486e+04 1.65939e+06 2.98008e+02 9.46658e+01 Constr. rmsd 3.05382e-06 DD step 45919999 vol min/aver 0.381 load imb.: force 9.7% pme mesh/force 1.035 Step Time 45920000 91840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36226e+03 2.43844e+04 1.79420e+04 1.70222e+02 3.37301e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63069e+04 -1.80252e+03 -2.60003e+05 6.19910e+02 -1.44647e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55016e+04 -8.91453e+04 1.65952e+06 2.97076e+02 1.03473e+01 Constr. rmsd 2.93092e-06 DD step 45920999 vol min/aver 0.337 load imb.: force 15.0% pme mesh/force 1.070 Step Time 45921000 91842.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47072e+03 2.39093e+04 1.80321e+04 1.90022e+02 3.42371e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62989e+04 -2.13931e+03 -2.59585e+05 6.17783e+02 -1.44782e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53672e+04 -8.94149e+04 1.65944e+06 2.96357e+02 1.87736e+01 Constr. rmsd 3.05132e-06 DD step 45921999 vol min/aver 0.377 load imb.: force 9.0% pme mesh/force 1.088 Step Time 45922000 91844.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58152e+03 2.43130e+04 1.80588e+04 2.28380e+02 3.28645e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61784e+04 -1.76905e+03 -2.60435e+05 6.19466e+02 -1.44938e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56625e+04 -8.92758e+04 1.65952e+06 2.97938e+02 -4.00026e+02 Constr. rmsd 2.87651e-06 DD step 45922999 vol min/aver 0.394 load imb.: force 9.1% pme mesh/force 1.073 Step Time 45923000 91846.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50496e+03 2.44341e+04 1.80807e+04 2.09467e+02 3.43742e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59640e+04 -1.81374e+03 -2.59605e+05 6.63846e+02 -1.44124e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51616e+04 -8.89625e+04 1.65951e+06 2.95256e+02 -6.11003e+01 Constr. rmsd 3.03674e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45923999 vol min/aver 0.363! load imb.: force 10.7% pme mesh/force 1.055 Step Time 45924000 91848.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55581e+03 2.45030e+04 1.81381e+04 1.84559e+02 3.40469e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59126e+04 -2.41082e+03 -2.58384e+05 6.15664e+02 -1.43480e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52204e+04 -8.82597e+04 1.65944e+06 2.95571e+02 -2.01808e+02 Constr. rmsd 2.93725e-06 DD step 45924999 vol min/aver 0.365 load imb.: force 10.8% pme mesh/force 1.048 Step Time 45925000 91850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35733e+03 2.42950e+04 1.79699e+04 1.70206e+02 3.64134e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62448e+04 -2.24524e+03 -2.58996e+05 5.96988e+02 -1.43966e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57809e+04 -8.81852e+04 1.65963e+06 2.98571e+02 4.10781e+02 Constr. rmsd 3.07297e-06 DD step 45925999 vol min/aver 0.367 load imb.: force 9.2% pme mesh/force 1.076 Step Time 45926000 91852.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50800e+03 2.45170e+04 1.81746e+04 2.33416e+02 3.58703e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61931e+04 -2.30051e+03 -2.58528e+05 6.10026e+02 -1.43006e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49535e+04 -8.80522e+04 1.65961e+06 2.94143e+02 2.68407e+02 Constr. rmsd 2.96218e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45926999 vol min/aver 0.347! load imb.: force 12.4% pme mesh/force 1.059 Step Time 45927000 91854.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66267e+03 2.42984e+04 1.82926e+04 1.70806e+02 3.49442e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60647e+04 -2.53407e+03 -2.58465e+05 6.05240e+02 -1.43411e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52894e+04 -8.81212e+04 1.65961e+06 2.95940e+02 8.29758e+01 Constr. rmsd 2.95650e-06 DD step 45927999 vol min/aver 0.363 load imb.: force 9.8% pme mesh/force 1.069 Step Time 45928000 91856.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53705e+03 2.44567e+04 1.81412e+04 2.22458e+02 3.44375e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62990e+04 -1.32454e+03 -2.59350e+05 6.58356e+02 -1.42916e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54228e+04 -8.74935e+04 1.65959e+06 2.96655e+02 2.59648e+02 Constr. rmsd 3.29721e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45928999 vol min/aver 0.347! load imb.: force 11.0% pme mesh/force 1.044 Step Time 45929000 91858.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44727e+03 2.45392e+04 1.79386e+04 2.34243e+02 3.45901e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63486e+04 -2.19991e+03 -2.58885e+05 6.54515e+02 -1.43464e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58043e+04 -8.76598e+04 1.65965e+06 2.98697e+02 -7.96453e+01 Constr. rmsd 3.04507e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45929999 vol min/aver 0.344! load imb.: force 12.6% pme mesh/force 1.049 Step Time 45930000 91860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53347e+03 2.44149e+04 1.80937e+04 1.99027e+02 3.45607e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62680e+04 -1.96531e+03 -2.59646e+05 6.20479e+02 -1.44026e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59805e+04 -8.80451e+04 1.65977e+06 2.99640e+02 -1.79700e+02 Constr. rmsd 2.90521e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45930999 vol min/aver 0.371! load imb.: force 9.2% pme mesh/force 1.059 Step Time 45931000 91862.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51965e+03 2.41880e+04 1.81598e+04 1.70826e+02 3.45281e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65165e+04 -2.86170e+03 -2.58455e+05 6.19180e+02 -1.43690e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51196e+04 -8.85708e+04 1.65974e+06 2.95032e+02 -1.81253e+02 Constr. rmsd 2.99288e-06 DD step 45931999 vol min/aver 0.349 load imb.: force 11.6% pme mesh/force 1.016 Step Time 45932000 91864.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58038e+03 2.42712e+04 1.79039e+04 2.30248e+02 3.42107e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64603e+04 -1.65022e+03 -2.59739e+05 6.58931e+02 -1.43863e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50096e+04 -8.88535e+04 1.65989e+06 2.94443e+02 4.16331e+01 Constr. rmsd 2.92992e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45932999 vol min/aver 0.351! load imb.: force 10.7% pme mesh/force 1.092 Step Time 45933000 91866.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49258e+03 2.44432e+04 1.79282e+04 2.02287e+02 3.51412e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62482e+04 -3.01074e+03 -2.58304e+05 6.14373e+02 -1.43872e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54969e+04 -8.83749e+04 1.65997e+06 2.97051e+02 -3.32311e+02 Constr. rmsd 3.07600e-06 DD step 45933999 vol min/aver 0.356 load imb.: force 10.1% pme mesh/force 1.054 Step Time 45934000 91868.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55144e+03 2.41223e+04 1.77921e+04 1.76826e+02 3.44225e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62463e+04 -1.93541e+03 -2.59082e+05 6.36082e+02 -1.44050e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51244e+04 -8.89254e+04 1.66003e+06 2.95058e+02 -3.75528e+01 Constr. rmsd 2.99598e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45934999 vol min/aver 0.331! load imb.: force 8.0% pme mesh/force 1.045 Step Time 45935000 91870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45945e+03 2.40065e+04 1.79806e+04 2.25170e+02 3.35900e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61691e+04 -1.56091e+03 -2.60379e+05 6.39287e+02 -1.45101e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50215e+04 -9.00794e+04 1.65994e+06 2.94507e+02 9.20394e+01 Constr. rmsd 3.00459e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45935999 vol min/aver 0.338! load imb.: force 10.6% pme mesh/force 1.091 Step Time 45936000 91872.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45980e+03 2.40446e+04 1.81313e+04 1.83186e+02 3.57396e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62411e+04 -2.50485e+03 -2.58893e+05 6.79263e+02 -1.44084e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57016e+04 -8.83828e+04 1.65999e+06 2.98147e+02 -7.15503e+01 Constr. rmsd 2.89189e-06 DD step 45936999 vol min/aver 0.339 load imb.: force 12.4% pme mesh/force 1.078 Step Time 45937000 91874.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53843e+03 2.42685e+04 1.79045e+04 1.99438e+02 3.38592e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63109e+04 -2.51997e+03 -2.58987e+05 6.20043e+02 -1.44279e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55650e+04 -8.87141e+04 1.65997e+06 2.97416e+02 -3.36028e+02 Constr. rmsd 3.02384e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45937999 vol min/aver 0.339! load imb.: force 9.2% pme mesh/force 1.043 Step Time 45938000 91876.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45318e+03 2.45890e+04 1.79304e+04 1.55966e+02 3.43574e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61547e+04 -2.47657e+03 -2.59175e+05 6.56491e+02 -1.44276e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60318e+04 -8.82445e+04 1.66001e+06 2.99914e+02 -1.46513e+02 Constr. rmsd 2.94979e-06 DD step 45938999 vol min/aver 0.357 load imb.: force 10.0% pme mesh/force 1.048 Step Time 45939000 91878.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60479e+03 2.45529e+04 1.78629e+04 1.92799e+02 3.49094e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62666e+04 -2.37217e+03 -2.59289e+05 6.00999e+02 -1.44089e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54833e+04 -8.86055e+04 1.66012e+06 2.96978e+02 7.15793e+01 Constr. rmsd 2.98272e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45939999 vol min/aver 0.317! load imb.: force 10.7% pme mesh/force 1.092 Step Time 45940000 91880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64126e+03 2.44664e+04 1.79604e+04 1.85386e+02 3.42225e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62703e+04 -2.79542e+03 -2.58133e+05 6.13120e+02 -1.43370e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58049e+04 -8.75650e+04 1.66013e+06 2.98700e+02 -3.23918e+02 Constr. rmsd 3.07758e-06 DD step 45940999 vol min/aver 0.332 load imb.: force 10.8% pme mesh/force 1.079 Step Time 45941000 91882.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58900e+03 2.43870e+04 1.78416e+04 2.35999e+02 3.46194e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65119e+04 -2.20508e+03 -2.59334e+05 6.69909e+02 -1.43842e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55793e+04 -8.82624e+04 1.66033e+06 2.97492e+02 5.30553e+01 Constr. rmsd 2.95765e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45941999 vol min/aver 0.349! load imb.: force 11.7% pme mesh/force 1.031 Step Time 45942000 91884.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43569e+03 2.45003e+04 1.80027e+04 2.07330e+02 3.33291e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61056e+04 -2.14480e+03 -2.59033e+05 5.79066e+02 -1.44015e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55634e+04 -8.84512e+04 1.66034e+06 2.97407e+02 -7.19899e+01 Constr. rmsd 3.07320e-06 DD step 45942999 vol min/aver 0.350 load imb.: force 6.7% pme mesh/force 1.073 Step Time 45943000 91886.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51485e+03 2.46083e+04 1.79139e+04 1.89851e+02 3.44443e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61495e+04 -1.74477e+03 -2.59618e+05 6.28513e+02 -1.43913e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48687e+04 -8.90448e+04 1.66041e+06 2.93689e+02 8.46073e+02 Constr. rmsd 2.83843e-06 DD step 45943999 vol min/aver 0.348 load imb.: force 9.6% pme mesh/force 1.118 Step Time 45944000 91888.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50531e+03 2.47388e+04 1.79130e+04 1.62231e+02 3.37795e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62115e+04 -2.20446e+03 -2.59633e+05 6.32568e+02 -1.44296e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51462e+04 -8.91496e+04 1.66038e+06 2.95174e+02 -1.28715e+02 Constr. rmsd 3.05957e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45944999 vol min/aver 0.338! load imb.: force 15.9% pme mesh/force 1.070 Step Time 45945000 91890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46997e+03 2.43657e+04 1.78695e+04 2.25778e+02 3.51086e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64938e+04 -1.47892e+03 -2.60365e+05 6.05808e+02 -1.44303e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52494e+04 -8.90532e+04 1.66047e+06 2.95726e+02 1.46419e+02 Constr. rmsd 2.99881e-06 DD step 45945999 vol min/aver 0.345 load imb.: force 8.1% pme mesh/force 1.099 Step Time 45946000 91892.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40695e+03 2.43005e+04 1.80112e+04 1.85638e+02 3.36770e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63772e+04 -1.91791e+03 -2.59947e+05 6.04949e+02 -1.44611e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56379e+04 -8.89731e+04 1.66052e+06 2.97806e+02 4.72965e+02 Constr. rmsd 3.00689e-06 DD step 45946999 vol min/aver 0.347 load imb.: force 10.2% pme mesh/force 1.093 Step Time 45947000 91894.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29452e+03 2.42592e+04 1.78560e+04 1.84418e+02 3.27657e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64344e+04 -2.40377e+03 -2.59453e+05 6.07205e+02 -1.44944e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48320e+04 -9.01123e+04 1.66056e+06 2.93493e+02 -1.55850e+01 Constr. rmsd 2.98887e-06 DD step 45947999 vol min/aver 0.319 load imb.: force 11.0% pme mesh/force 1.079 Step Time 45948000 91896.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63251e+03 2.42952e+04 1.76865e+04 1.84117e+02 3.51627e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63534e+04 -2.22257e+03 -2.59274e+05 6.06885e+02 -1.44222e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49303e+04 -8.92917e+04 1.66064e+06 2.94018e+02 2.57305e+02 Constr. rmsd 2.92258e-06 DD step 45948999 vol min/aver 0.341 load imb.: force 8.8% pme mesh/force 1.083 Step Time 45949000 91898.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62203e+03 2.43720e+04 1.81341e+04 2.20509e+02 3.50139e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64385e+04 -2.32624e+03 -2.59691e+05 6.03668e+02 -1.44125e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49518e+04 -8.91730e+04 1.66058e+06 2.94134e+02 -1.83950e+02 Constr. rmsd 2.89093e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45949999 vol min/aver 0.351! load imb.: force 10.7% pme mesh/force 1.112 Step Time 45950000 91900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.73768e+03 2.45313e+04 1.80084e+04 1.99773e+02 3.45255e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63742e+04 -1.68156e+03 -2.58967e+05 6.10457e+02 -1.42734e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52971e+04 -8.74371e+04 1.66055e+06 2.95982e+02 2.81844e+01 Constr. rmsd 2.95697e-06 DD step 45950999 vol min/aver 0.364 load imb.: force 11.8% pme mesh/force 1.101 Step Time 45951000 91902.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56841e+03 2.40557e+04 1.78797e+04 1.93471e+02 3.45543e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66096e+04 -2.71874e+03 -2.59149e+05 5.91544e+02 -1.44514e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51720e+04 -8.93417e+04 1.66055e+06 2.95312e+02 -6.05107e+02 Constr. rmsd 2.91771e-06 DD step 45951999 vol min/aver 0.353 load imb.: force 9.5% pme mesh/force 1.049 Step Time 45952000 91904.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40228e+03 2.45110e+04 1.80164e+04 1.86464e+02 3.57103e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64736e+04 -2.44874e+03 -2.58616e+05 5.59626e+02 -1.43344e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61893e+04 -8.71552e+04 1.66050e+06 3.00757e+02 3.04894e+02 Constr. rmsd 3.00722e-06 DD step 45952999 vol min/aver 0.341 load imb.: force 9.8% pme mesh/force 1.098 Step Time 45953000 91906.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54907e+03 2.43999e+04 1.80824e+04 1.66946e+02 3.40044e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63469e+04 -2.76753e+03 -2.57799e+05 6.72280e+02 -1.42948e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55358e+04 -8.74125e+04 1.66057e+06 2.97259e+02 1.42678e+02 Constr. rmsd 3.05316e-06 DD step 45953999 vol min/aver 0.331 load imb.: force 10.4% pme mesh/force 1.116 Step Time 45954000 91908.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57808e+03 2.40598e+04 1.78864e+04 1.91693e+02 3.41985e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62329e+04 -1.86664e+03 -2.59492e+05 6.53695e+02 -1.44337e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47542e+04 -8.95823e+04 1.66057e+06 2.93076e+02 1.13971e+02 Constr. rmsd 2.97363e-06 DD step 45954999 vol min/aver 0.328 load imb.: force 12.0% pme mesh/force 1.135 Step Time 45955000 91910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58347e+03 2.42913e+04 1.78854e+04 1.59563e+02 3.43167e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62614e+04 -2.14709e+03 -2.59338e+05 5.90252e+02 -1.44282e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56104e+04 -8.86719e+04 1.66077e+06 2.97659e+02 3.56698e+02 Constr. rmsd 3.04535e-06 DD step 45955999 vol min/aver 0.310 load imb.: force 12.1% pme mesh/force 1.070 Step Time 45956000 91912.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52055e+03 2.43749e+04 1.79485e+04 1.77038e+02 3.40892e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61621e+04 -2.62366e+03 -2.59105e+05 6.35175e+02 -1.44502e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58869e+04 -8.86152e+04 1.66082e+06 2.99139e+02 -1.63011e+02 Constr. rmsd 2.98844e-06 DD step 45956999 vol min/aver 0.307 load imb.: force 9.9% pme mesh/force 1.145 Step Time 45957000 91914.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40417e+03 2.44109e+04 1.79922e+04 1.93159e+02 3.36347e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61326e+04 -2.14874e+03 -2.59226e+05 6.39990e+02 -1.44238e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57635e+04 -8.84748e+04 1.66093e+06 2.98478e+02 1.45806e+01 Constr. rmsd 3.08415e-06 DD step 45957999 vol min/aver 0.287 load imb.: force 15.8% pme mesh/force 1.065 Step Time 45958000 91916.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49249e+03 2.42542e+04 1.78532e+04 1.84337e+02 3.41442e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64834e+04 -2.05243e+03 -2.60229e+05 6.16463e+02 -1.44983e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54783e+04 -8.95047e+04 1.66111e+06 2.96952e+02 1.52082e+02 Constr. rmsd 2.95518e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45958999 vol min/aver 0.300! load imb.: force 12.4% pme mesh/force 1.088 Step Time 45959000 91918.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50197e+03 2.44535e+04 1.78512e+04 1.96460e+02 3.34249e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59270e+04 -2.60076e+03 -2.59035e+05 6.21560e+02 -1.44741e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56035e+04 -8.91378e+04 1.66100e+06 2.97622e+02 -3.91880e+02 Constr. rmsd 3.11748e-06 DD step 45959999 vol min/aver 0.304 load imb.: force 8.6% pme mesh/force 1.071 Step Time 45960000 91920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44726e+03 2.41413e+04 1.79110e+04 1.93063e+02 3.39225e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61301e+04 -2.06470e+03 -2.59376e+05 6.53476e+02 -1.44572e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49423e+04 -8.96295e+04 1.66103e+06 2.94083e+02 -2.43845e+02 Constr. rmsd 2.91866e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 45960999 vol min/aver 0.323! load imb.: force 10.4% pme mesh/force 1.078 Step Time 45961000 91922.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39253e+03 2.42719e+04 1.80006e+04 1.66231e+02 3.53883e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62387e+04 -2.71164e+03 -2.59258e+05 6.39625e+02 -1.44721e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58541e+04 -8.88667e+04 1.66111e+06 2.98963e+02 -2.22070e+02 Constr. rmsd 2.92826e-06 DD step 45961999 vol min/aver 0.327 load imb.: force 10.0% pme mesh/force 1.116 Step Time 45962000 91924.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46890e+03 2.44580e+04 1.79567e+04 1.85283e+02 3.40440e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64445e+04 -1.90924e+03 -2.59856e+05 6.42171e+02 -1.44205e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51679e+04 -8.90375e+04 1.66110e+06 2.95290e+02 4.31844e+02 Constr. rmsd 2.94107e-06 DD step 45962999 vol min/aver 0.299 load imb.: force 12.1% pme mesh/force 1.096 Step Time 45963000 91926.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58253e+03 2.42972e+04 1.78621e+04 1.62582e+02 3.43877e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63102e+04 -1.67033e+03 -2.60030e+05 6.10592e+02 -1.44436e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46976e+04 -8.97387e+04 1.66120e+06 2.92773e+02 7.73956e+02 Constr. rmsd 2.92566e-06 DD step 45963999 vol min/aver 0.306 load imb.: force 10.6% pme mesh/force 1.081 Step Time 45964000 91928.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46924e+03 2.43492e+04 1.78169e+04 1.71486e+02 3.48386e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61640e+04 -1.68016e+03 -2.60175e+05 6.22035e+02 -1.44779e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54414e+04 -8.93375e+04 1.66116e+06 2.96754e+02 -4.34894e+01 Constr. rmsd 2.88729e-06 DD step 45964999 vol min/aver 0.339 load imb.: force 9.8% pme mesh/force 1.086 Step Time 45965000 91930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62575e+03 2.43286e+04 1.80224e+04 1.74158e+02 3.47210e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61160e+04 -2.77195e+03 -2.58746e+05 6.20440e+02 -1.44159e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50036e+04 -8.91549e+04 1.66114e+06 2.94411e+02 -5.57076e+02 Constr. rmsd 3.05618e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 45965999 vol min/aver 0.335! load imb.: force 11.0% pme mesh/force 1.079 Step Time 45966000 91932.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48250e+03 2.47939e+04 1.79855e+04 1.65214e+02 3.42708e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63956e+04 -1.73405e+03 -2.60224e+05 5.88038e+02 -1.44121e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52419e+04 -8.88786e+04 1.66127e+06 2.95686e+02 -8.25363e+01 Constr. rmsd 2.96209e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45966999 vol min/aver 0.323! load imb.: force 9.5% pme mesh/force 1.086 Step Time 45967000 91934.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47272e+03 2.41610e+04 1.78853e+04 1.53263e+02 3.49038e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64205e+04 -2.18679e+03 -2.59676e+05 6.33469e+02 -1.44646e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49325e+04 -8.97134e+04 1.66128e+06 2.94030e+02 2.05562e+02 Constr. rmsd 2.98466e-06 DD step 45967999 vol min/aver 0.332 load imb.: force 10.9% pme mesh/force 1.084 Step Time 45968000 91936.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54357e+03 2.41504e+04 1.77622e+04 1.77874e+02 3.37224e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63597e+04 -2.90621e+03 -2.59705e+05 6.24548e+02 -1.45621e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46864e+04 -9.09348e+04 1.66137e+06 2.92713e+02 -2.23605e+02 Constr. rmsd 3.02137e-06 DD step 45968999 vol min/aver 0.344 load imb.: force 9.0% pme mesh/force 1.105 Step Time 45969000 91938.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32039e+03 2.44421e+04 1.77642e+04 1.86507e+02 3.42296e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64116e+04 -2.92742e+03 -2.58996e+05 5.89885e+02 -1.44786e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49353e+04 -8.98506e+04 1.66140e+06 2.94045e+02 1.97538e+02 Constr. rmsd 3.07533e-06 DD step 45969999 vol min/aver 0.334 load imb.: force 12.4% pme mesh/force 1.058 Step Time 45970000 91940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46620e+03 2.43396e+04 1.78981e+04 2.20263e+02 3.39185e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64754e+04 -2.18328e+03 -2.60226e+05 6.13227e+02 -1.45005e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56280e+04 -8.93771e+04 1.66142e+06 2.97753e+02 1.91551e+02 Constr. rmsd 3.14029e-06 DD step 45970999 vol min/aver 0.362 load imb.: force 8.4% pme mesh/force 1.081 Step Time 45971000 91942.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38364e+03 2.39362e+04 1.79997e+04 1.73768e+02 3.44888e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64586e+04 -1.88436e+03 -2.59918e+05 6.26057e+02 -1.44775e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51689e+04 -8.96062e+04 1.66146e+06 2.95296e+02 3.50818e+02 Constr. rmsd 3.05356e-06 DD step 45971999 vol min/aver 0.345 load imb.: force 9.5% pme mesh/force 1.063 Step Time 45972000 91944.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50522e+03 2.40908e+04 1.78746e+04 2.06460e+02 3.46033e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62022e+04 -2.44489e+03 -2.59114e+05 6.20828e+02 -1.44599e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49707e+04 -8.96280e+04 1.66151e+06 2.94235e+02 2.81153e+02 Constr. rmsd 3.02002e-06 DD step 45972999 vol min/aver 0.336 load imb.: force 8.9% pme mesh/force 1.093 Step Time 45973000 91946.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41735e+03 2.46104e+04 1.78228e+04 1.64481e+02 3.25987e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62566e+04 -1.53317e+03 -2.60220e+05 6.12131e+02 -1.44609e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52135e+04 -8.93957e+04 1.66148e+06 2.95535e+02 5.31685e+02 Constr. rmsd 2.99393e-06 DD step 45973999 vol min/aver 0.318 load imb.: force 10.9% pme mesh/force 1.082 Step Time 45974000 91948.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34275e+03 2.39882e+04 1.78068e+04 1.73916e+02 3.45784e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62698e+04 -2.39693e+03 -2.59525e+05 6.42883e+02 -1.45240e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50453e+04 -9.01948e+04 1.66140e+06 2.94634e+02 -2.77150e+02 Constr. rmsd 2.98770e-06 DD step 45974999 vol min/aver 0.317 load imb.: force 13.4% pme mesh/force 1.086 Step Time 45975000 91950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51621e+03 2.39961e+04 1.78809e+04 1.78086e+02 3.46652e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63750e+04 -2.31458e+03 -2.59737e+05 6.12465e+02 -1.45026e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56368e+04 -8.93892e+04 1.66146e+06 2.97800e+02 -1.45936e+01 Constr. rmsd 3.12273e-06 DD step 45975999 vol min/aver 0.321 load imb.: force 11.9% pme mesh/force 1.061 Step Time 45976000 91952.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55600e+03 2.43180e+04 1.77787e+04 1.66176e+02 3.33413e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63920e+04 -2.67330e+03 -2.58629e+05 6.31381e+02 -1.44126e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57181e+04 -8.84074e+04 1.66139e+06 2.98235e+02 -6.57106e+02 Constr. rmsd 3.08718e-06 DD step 45976999 vol min/aver 0.322 load imb.: force 8.6% pme mesh/force 1.073 Step Time 45977000 91954.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43778e+03 2.46380e+04 1.79141e+04 2.01364e+02 3.40654e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62182e+04 -2.17977e+03 -2.58710e+05 6.54806e+02 -1.43419e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61525e+04 -8.72664e+04 1.66129e+06 3.00560e+02 -3.45672e+02 Constr. rmsd 3.01589e-06 DD step 45977999 vol min/aver 0.317 load imb.: force 11.5% pme mesh/force 1.083 Step Time 45978000 91956.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45149e+03 2.50451e+04 1.79912e+04 2.07832e+02 3.36128e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61580e+04 -2.71627e+03 -2.57647e+05 6.43096e+02 -1.42505e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51342e+04 -8.73710e+04 1.66140e+06 2.95110e+02 -7.90421e+00 Constr. rmsd 2.99899e-06 DD step 45978999 vol min/aver 0.314 load imb.: force 8.3% pme mesh/force 1.089 Step Time 45979000 91958.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35723e+03 2.44151e+04 1.79434e+04 2.02155e+02 3.34094e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61282e+04 -2.41804e+03 -2.58974e+05 6.24152e+02 -1.44381e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50059e+04 -8.93750e+04 1.66145e+06 2.94423e+02 9.27848e+01 Constr. rmsd 2.93820e-06 DD step 45979999 vol min/aver 0.322 load imb.: force 11.1% pme mesh/force 1.032 Step Time 45980000 91960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44613e+03 2.40576e+04 1.79217e+04 1.76319e+02 3.36798e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60202e+04 -2.10616e+03 -2.59260e+05 6.37420e+02 -1.44739e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50905e+04 -8.96487e+04 1.66154e+06 2.94876e+02 -3.78907e+02 Constr. rmsd 3.03775e-06 DD step 45980999 vol min/aver 0.300 load imb.: force 10.9% pme mesh/force 1.063 Step Time 45981000 91962.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49324e+03 2.41887e+04 1.77815e+04 1.44406e+02 3.50702e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62761e+04 -2.45994e+03 -2.59334e+05 5.70518e+02 -1.44833e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50519e+04 -8.97809e+04 1.66162e+06 2.94669e+02 4.42398e+02 Constr. rmsd 2.91826e-06 DD step 45981999 vol min/aver 0.313 load imb.: force 10.4% pme mesh/force 1.062 Step Time 45982000 91964.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42181e+03 2.42540e+04 1.77309e+04 1.80024e+02 3.33386e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64212e+04 -2.00108e+03 -2.59798e+05 6.31913e+02 -1.44826e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52408e+04 -8.95847e+04 1.66161e+06 2.95681e+02 8.22837e+01 Constr. rmsd 2.90874e-06 DD step 45982999 vol min/aver 0.313 load imb.: force 11.1% pme mesh/force 1.082 Step Time 45983000 91966.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33865e+03 2.41913e+04 1.80313e+04 1.56143e+02 3.44668e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63876e+04 -2.05032e+03 -2.59231e+05 6.78544e+02 -1.44051e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51750e+04 -8.88757e+04 1.66169e+06 2.95328e+02 4.31459e+02 Constr. rmsd 2.93775e-06 DD step 45983999 vol min/aver 0.294 load imb.: force 9.7% pme mesh/force 1.086 Step Time 45984000 91968.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57957e+03 2.43111e+04 1.78493e+04 1.83711e+02 3.30665e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63371e+04 -1.38028e+03 -2.60564e+05 6.28722e+02 -1.44748e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57966e+04 -8.89516e+04 1.66179e+06 2.98655e+02 1.60992e+02 Constr. rmsd 2.96371e-06 DD step 45984999 vol min/aver 0.308 load imb.: force 10.3% pme mesh/force 1.080 Step Time 45985000 91970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35215e+03 2.42838e+04 1.78671e+04 1.85246e+02 3.45028e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64457e+04 -2.17052e+03 -2.59738e+05 6.49084e+02 -1.44675e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53843e+04 -8.92910e+04 1.66184e+06 2.96449e+02 -4.34781e+01 Constr. rmsd 3.07165e-06 DD step 45985999 vol min/aver 0.296 load imb.: force 11.9% pme mesh/force 1.074 Step Time 45986000 91972.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55766e+03 2.46277e+04 1.78952e+04 2.04604e+02 3.45261e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64649e+04 -2.29892e+03 -2.58716e+05 6.07926e+02 -1.43204e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45695e+04 -8.86349e+04 1.66195e+06 2.92087e+02 -3.26285e+01 Constr. rmsd 3.03147e-06 DD step 45986999 vol min/aver 0.284 load imb.: force 10.0% pme mesh/force 1.104 Step Time 45987000 91974.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44433e+03 2.45555e+04 1.78921e+04 1.73984e+02 3.49985e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64072e+04 -2.69958e+03 -2.58434e+05 6.28828e+02 -1.43532e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56986e+04 -8.78335e+04 1.66187e+06 2.98131e+02 -4.44025e+01 Constr. rmsd 3.04485e-06 DD step 45987999 vol min/aver 0.291 load imb.: force 11.3% pme mesh/force 1.044 Step Time 45988000 91976.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67549e+03 2.40090e+04 1.77803e+04 2.04288e+02 3.46394e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63277e+04 -2.11526e+03 -2.59642e+05 5.80488e+02 -1.44716e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48684e+04 -8.98474e+04 1.66201e+06 2.93687e+02 3.30983e+02 Constr. rmsd 2.95244e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45988999 vol min/aver 0.311! load imb.: force 11.4% pme mesh/force 1.092 Step Time 45989000 91978.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57517e+03 2.46254e+04 1.77444e+04 1.87704e+02 3.36267e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65227e+04 -2.36566e+03 -2.59650e+05 6.64526e+02 -1.44333e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43714e+04 -8.99617e+04 1.66196e+06 2.91027e+02 -2.28791e+02 Constr. rmsd 3.03216e-06 DD step 45989999 vol min/aver 0.336 load imb.: force 14.3% pme mesh/force 1.085 Step Time 45990000 91980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56615e+03 2.48082e+04 1.77519e+04 1.93529e+02 3.33207e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63775e+04 -2.53055e+03 -2.59320e+05 5.87848e+02 -1.44234e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50402e+04 -8.91933e+04 1.66190e+06 2.94607e+02 -5.35765e+02 Constr. rmsd 3.22129e-06 DD step 45990999 vol min/aver 0.341 load imb.: force 10.3% pme mesh/force 1.068 Step Time 45991000 91982.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52487e+03 2.45071e+04 1.79034e+04 1.91424e+02 3.51067e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65267e+04 -1.71513e+03 -2.59869e+05 6.31869e+02 -1.43788e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55873e+04 -8.82005e+04 1.66197e+06 2.97535e+02 -1.68473e+02 Constr. rmsd 3.04735e-06 DD step 45991999 vol min/aver 0.340 load imb.: force 9.9% pme mesh/force 1.082 Step Time 45992000 91984.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32286e+03 2.48562e+04 1.79247e+04 1.67871e+02 3.36864e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64100e+04 -2.05623e+03 -2.59201e+05 6.26042e+02 -1.43581e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62751e+04 -8.73059e+04 1.66192e+06 3.01217e+02 1.98132e+02 Constr. rmsd 2.93373e-06 DD step 45992999 vol min/aver 0.326 load imb.: force 11.4% pme mesh/force 1.096 Step Time 45993000 91986.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48654e+03 2.43265e+04 1.79442e+04 1.93118e+02 3.55474e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64344e+04 -2.17836e+03 -2.58801e+05 6.97652e+02 -1.43343e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51728e+04 -8.81698e+04 1.66192e+06 2.95317e+02 6.26150e+02 Constr. rmsd 2.93413e-06 DD step 45993999 vol min/aver 0.326 load imb.: force 11.0% pme mesh/force 1.053 Step Time 45994000 91988.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40359e+03 2.43898e+04 1.79137e+04 1.66870e+02 3.36221e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62622e+04 -2.46658e+03 -2.58737e+05 6.56092e+02 -1.44049e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55135e+04 -8.85356e+04 1.66193e+06 2.97140e+02 3.80459e+01 Constr. rmsd 3.10167e-06 DD step 45994999 vol min/aver 0.324 load imb.: force 10.0% pme mesh/force 1.067 Step Time 45995000 91990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56415e+03 2.42904e+04 1.78449e+04 1.74750e+02 3.44179e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63814e+04 -2.40361e+03 -2.59160e+05 6.51853e+02 -1.44214e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52046e+04 -8.90098e+04 1.66208e+06 2.95487e+02 -3.68038e+02 Constr. rmsd 3.04539e-06 DD step 45995999 vol min/aver 0.307 load imb.: force 9.4% pme mesh/force 1.076 Step Time 45996000 91992.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51369e+03 2.42013e+04 1.78088e+04 1.94634e+02 3.43371e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61192e+04 -2.44130e+03 -2.58814e+05 6.16514e+02 -1.44368e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54221e+04 -8.89454e+04 1.66210e+06 2.96651e+02 -4.83879e+02 Constr. rmsd 3.17219e-06 DD step 45996999 vol min/aver 0.315 load imb.: force 11.4% pme mesh/force 1.087 Step Time 45997000 91994.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43213e+03 2.43142e+04 1.78446e+04 1.49711e+02 3.54864e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62504e+04 -2.44202e+03 -2.59241e+05 6.27300e+02 -1.44516e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49724e+04 -8.95434e+04 1.66212e+06 2.94244e+02 6.42887e+01 Constr. rmsd 3.12954e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45997999 vol min/aver 0.297! load imb.: force 9.7% pme mesh/force 1.076 Step Time 45998000 91996.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40771e+03 2.42399e+04 1.79728e+04 1.71642e+02 3.52129e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61114e+04 -1.76318e+03 -2.60026e+05 6.17510e+02 -1.44747e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47923e+04 -8.99542e+04 1.66220e+06 2.93280e+02 5.06660e+02 Constr. rmsd 2.98285e-06 DD step 45998999 vol min/aver 0.273 load imb.: force 10.2% pme mesh/force 1.054 Step Time 45999000 91998.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44426e+03 2.45744e+04 1.79435e+04 1.56986e+02 3.36181e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58858e+04 -1.75453e+03 -2.59863e+05 6.35649e+02 -1.44615e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54615e+04 -8.91531e+04 1.66224e+06 2.96862e+02 4.30621e+02 Constr. rmsd 2.91023e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45999999 vol min/aver 0.292! load imb.: force 9.1% pme mesh/force 1.101 Step Time 46000000 92000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56515e+03 2.44209e+04 1.76047e+04 1.97814e+02 3.35287e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62679e+04 -2.21025e+03 -2.59165e+05 6.29396e+02 -1.44336e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53560e+04 -8.89801e+04 1.66222e+06 2.96297e+02 -1.52621e+02 Constr. rmsd 2.94338e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46000999 vol min/aver 0.286! load imb.: force 9.9% pme mesh/force 1.072 Step Time 46001000 92002.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48574e+03 2.42688e+04 1.78478e+04 2.32200e+02 3.42514e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59231e+04 -2.75890e+03 -2.58259e+05 5.95676e+02 -1.44239e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53867e+04 -8.88526e+04 1.66223e+06 2.96461e+02 -3.96258e+02 Constr. rmsd 3.01682e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46001999 vol min/aver 0.292! load imb.: force 10.8% pme mesh/force 1.066 Step Time 46002000 92004.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44421e+03 2.44411e+04 1.78846e+04 1.84058e+02 3.43214e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58221e+04 -2.54698e+03 -2.58324e+05 6.48310e+02 -1.44015e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50169e+04 -8.89979e+04 1.66230e+06 2.94482e+02 -3.36220e+02 Constr. rmsd 3.04979e-06 DD step 46002999 vol min/aver 0.293 load imb.: force 9.2% pme mesh/force 1.081 Step Time 46003000 92006.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53490e+03 2.42917e+04 1.78649e+04 2.20563e+02 3.40187e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61302e+04 -2.30872e+03 -2.58718e+05 6.23973e+02 -1.43958e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47522e+04 -8.92060e+04 1.66243e+06 2.93065e+02 -4.93119e+02 Constr. rmsd 2.94284e-06 DD step 46003999 vol min/aver 0.303 load imb.: force 10.6% pme mesh/force 1.087 Step Time 46004000 92008.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46897e+03 2.40759e+04 1.79168e+04 1.91013e+02 3.44512e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62604e+04 -2.35062e+03 -2.59957e+05 6.78141e+02 -1.45271e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45961e+04 -9.06754e+04 1.66246e+06 2.92230e+02 -6.77108e+01 Constr. rmsd 2.94064e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46004999 vol min/aver 0.323! load imb.: force 9.4% pme mesh/force 1.038 Step Time 46005000 92010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49249e+03 2.45645e+04 1.78497e+04 1.92420e+02 3.37344e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58097e+04 -2.21125e+03 -2.59652e+05 5.85773e+02 -1.44995e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44438e+04 -9.05517e+04 1.66264e+06 2.91414e+02 1.75115e+00 Constr. rmsd 2.85005e-06 DD step 46005999 vol min/aver 0.321 load imb.: force 11.8% pme mesh/force 1.053 Step Time 46006000 92012.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45946e+03 2.45201e+04 1.78813e+04 1.90946e+02 3.49450e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62550e+04 -1.53918e+03 -2.60689e+05 5.85460e+02 -1.44841e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48515e+04 -8.99899e+04 1.66267e+06 2.93597e+02 4.42899e+02 Constr. rmsd 2.89681e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46006999 vol min/aver 0.341! load imb.: force 10.2% pme mesh/force 1.095 Step Time 46007000 92014.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49010e+03 2.45819e+04 1.80323e+04 1.72542e+02 3.47020e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60614e+04 -2.64366e+03 -2.57884e+05 6.11430e+02 -1.43108e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47338e+04 -8.83742e+04 1.66253e+06 2.92967e+02 -1.42445e+02 Constr. rmsd 2.98608e-06 DD step 46007999 vol min/aver 0.340 load imb.: force 11.3% pme mesh/force 1.086 Step Time 46008000 92016.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69470e+03 2.43269e+04 1.77941e+04 1.76088e+02 3.42082e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60928e+04 -2.48259e+03 -2.58598e+05 6.11505e+02 -1.43963e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54214e+04 -8.85418e+04 1.66266e+06 2.96647e+02 -2.30099e+01 Constr. rmsd 2.77904e-06 DD step 46008999 vol min/aver 0.335 load imb.: force 9.8% pme mesh/force 1.095 Step Time 46009000 92018.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41619e+03 2.41987e+04 1.79976e+04 1.98417e+02 3.35302e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60298e+04 -2.00429e+03 -2.59205e+05 6.29479e+02 -1.44386e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56642e+04 -8.87220e+04 1.66265e+06 2.97947e+02 2.25202e+02 Constr. rmsd 3.11010e-06 DD step 46009999 vol min/aver 0.314 load imb.: force 10.0% pme mesh/force 1.081 Step Time 46010000 92020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53979e+03 2.45303e+04 1.79188e+04 1.60525e+02 3.40334e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60316e+04 -3.09976e+03 -2.57741e+05 6.30790e+02 -1.43625e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56283e+04 -8.79971e+04 1.66272e+06 2.97755e+02 -3.26263e+02 Constr. rmsd 3.16084e-06 DD step 46010999 vol min/aver 0.311 load imb.: force 9.7% pme mesh/force 1.076 Step Time 46011000 92022.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48168e+03 2.43669e+04 1.80669e+04 2.17252e+02 3.41819e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61124e+04 -2.77365e+03 -2.58408e+05 5.87465e+02 -1.43930e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52279e+04 -8.87026e+04 1.66279e+06 2.95611e+02 -5.53723e+02 Constr. rmsd 3.08213e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46011999 vol min/aver 0.293! load imb.: force 12.7% pme mesh/force 1.049 Step Time 46012000 92024.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50880e+03 2.42866e+04 1.80843e+04 1.79840e+02 3.30627e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60765e+04 -2.41487e+03 -2.58973e+05 6.32926e+02 -1.44312e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50174e+04 -8.92951e+04 1.66291e+06 2.94484e+02 -1.09283e+02 Constr. rmsd 3.08851e-06 DD step 46012999 vol min/aver 0.292 load imb.: force 12.7% pme mesh/force 1.073 Step Time 46013000 92026.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39736e+03 2.38731e+04 1.80122e+04 2.11059e+02 3.55472e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63474e+04 -2.57965e+03 -2.59352e+05 6.48156e+02 -1.44888e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49838e+04 -8.99038e+04 1.66291e+06 2.94305e+02 1.50713e+02 Constr. rmsd 3.04383e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46013999 vol min/aver 0.307! load imb.: force 10.6% pme mesh/force 1.079 Step Time 46014000 92028.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60063e+03 2.44824e+04 1.78008e+04 1.68198e+02 3.34486e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58647e+04 -1.93310e+03 -2.59477e+05 6.26122e+02 -1.44522e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54867e+04 -8.90356e+04 1.66291e+06 2.96997e+02 -2.83808e+02 Constr. rmsd 3.11543e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46014999 vol min/aver 0.295! load imb.: force 9.1% pme mesh/force 1.091 Step Time 46015000 92030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58657e+03 2.45509e+04 1.79296e+04 2.18871e+02 3.53210e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59918e+04 -2.80586e+03 -2.59058e+05 6.25338e+02 -1.44429e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57073e+04 -8.87219e+04 1.66293e+06 2.98178e+02 -2.89240e+02 Constr. rmsd 2.97014e-06 DD step 46015999 vol min/aver 0.313 load imb.: force 11.0% pme mesh/force 1.055 Step Time 46016000 92032.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27691e+03 2.44263e+04 1.78046e+04 1.74439e+02 3.39678e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61785e+04 -3.36875e+03 -2.58283e+05 6.02331e+02 -1.44792e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57899e+04 -8.90020e+04 1.66308e+06 2.98620e+02 -1.54870e+02 Constr. rmsd 3.20248e-06 DD step 46016999 vol min/aver 0.318 load imb.: force 10.0% pme mesh/force 1.065 Step Time 46017000 92034.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.79074e+03 2.44645e+04 1.78875e+04 1.77752e+02 3.47525e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57460e+04 -3.02141e+03 -2.58175e+05 6.84154e+02 -1.43970e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54532e+04 -8.85168e+04 1.66325e+06 2.96817e+02 -2.00328e+02 Constr. rmsd 2.99490e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 46017999 vol min/aver 0.318! load imb.: force 8.9% pme mesh/force 1.082 Step Time 46018000 92036.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41469e+03 2.40844e+04 1.78940e+04 2.19765e+02 3.46791e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62003e+04 -2.00649e+03 -2.60045e+05 6.15850e+02 -1.45155e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56466e+04 -8.95082e+04 1.66337e+06 2.97852e+02 1.07474e+02 Constr. rmsd 3.04263e-06 DD step 46018999 vol min/aver 0.292 load imb.: force 10.2% pme mesh/force 1.081 Step Time 46019000 92038.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52333e+03 2.46116e+04 1.78485e+04 1.89529e+02 3.48725e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62769e+04 -2.10768e+03 -2.59182e+05 6.04423e+02 -1.43748e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53528e+04 -8.83953e+04 1.66330e+06 2.96280e+02 2.93680e+02 Constr. rmsd 2.93199e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 46019999 vol min/aver 0.314! load imb.: force 9.0% pme mesh/force 1.064 Step Time 46020000 92040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39809e+03 2.42264e+04 1.76870e+04 1.73184e+02 3.52858e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63092e+04 -2.68209e+03 -2.58832e+05 6.13472e+02 -1.44578e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51439e+04 -8.94345e+04 1.66336e+06 2.95162e+02 6.23854e+02 Constr. rmsd 2.97464e-06 DD step 46020999 vol min/aver 0.271 load imb.: force 11.8% pme mesh/force 1.067 Step Time 46021000 92042.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32375e+03 2.45824e+04 1.78906e+04 1.80107e+02 3.41321e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58610e+04 -2.31128e+03 -2.59690e+05 6.17382e+02 -1.45133e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55895e+04 -8.95432e+04 1.66334e+06 2.97547e+02 1.02209e+02 Constr. rmsd 2.97870e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46021999 vol min/aver 0.287! load imb.: force 11.0% pme mesh/force 1.054 Step Time 46022000 92044.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58596e+03 2.45697e+04 1.78178e+04 1.72617e+02 3.34786e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57138e+04 -1.89592e+03 -2.59716e+05 6.48392e+02 -1.44756e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45609e+04 -9.01950e+04 1.66335e+06 2.92041e+02 -2.02681e+01 Constr. rmsd 2.95308e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 46022999 vol min/aver 0.293! load imb.: force 11.7% pme mesh/force 1.031 Step Time 46023000 92046.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65823e+03 2.45712e+04 1.77946e+04 1.61801e+02 3.31029e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60486e+04 -3.23631e+03 -2.58105e+05 6.38742e+02 -1.44158e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58544e+04 -8.83034e+04 1.66327e+06 2.98965e+02 -6.29707e+02 Constr. rmsd 3.11380e-06 DD step 46023999 vol min/aver 0.308 load imb.: force 9.9% pme mesh/force 1.057 Step Time 46024000 92048.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41597e+03 2.46775e+04 1.78304e+04 1.75115e+02 3.29369e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57464e+04 -2.28767e+03 -2.59016e+05 6.26550e+02 -1.44538e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52935e+04 -8.92446e+04 1.66334e+06 2.95962e+02 -2.21164e+02 Constr. rmsd 3.09528e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46024999 vol min/aver 0.301! load imb.: force 11.1% pme mesh/force 1.095 Step Time 46025000 92050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57488e+03 2.46510e+04 1.78992e+04 1.58072e+02 3.41542e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58526e+04 -2.77234e+03 -2.58685e+05 6.44292e+02 -1.44262e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54720e+04 -8.87897e+04 1.66343e+06 2.96918e+02 -1.20280e+02 Constr. rmsd 3.00439e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 46025999 vol min/aver 0.292! load imb.: force 10.1% pme mesh/force 1.036 Step Time 46026000 92052.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65386e+03 2.41562e+04 1.77381e+04 2.23395e+02 3.39310e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60231e+04 -2.55708e+03 -2.59473e+05 5.97494e+02 -1.45245e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48970e+04 -9.03482e+04 1.66349e+06 2.93840e+02 7.03079e+01 Constr. rmsd 3.11893e-06 DD step 46026999 vol min/aver 0.299 load imb.: force 15.7% pme mesh/force 1.073 Step Time 46027000 92054.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56294e+03 2.43638e+04 1.80126e+04 1.91341e+02 3.38377e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58700e+04 -2.64496e+03 -2.59603e+05 5.96430e+02 -1.45267e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.39876e+04 -9.12795e+04 1.66351e+06 2.88973e+02 -3.08020e+02 Constr. rmsd 2.86757e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46027999 vol min/aver 0.308! load imb.: force 9.5% pme mesh/force 1.057 Step Time 46028000 92056.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26025e+03 2.41559e+04 1.79086e+04 1.81117e+02 3.45792e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63313e+04 -2.71150e+03 -2.59160e+05 6.02014e+02 -1.44975e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52696e+04 -8.97051e+04 1.66346e+06 2.95834e+02 -3.61855e+01 Constr. rmsd 3.01472e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46028999 vol min/aver 0.278! load imb.: force 15.6% pme mesh/force 1.045 Step Time 46029000 92058.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34913e+03 2.43336e+04 1.77796e+04 1.64822e+02 3.49718e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62848e+04 -1.84694e+03 -2.59986e+05 6.26289e+02 -1.44798e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49794e+04 -8.98181e+04 1.66346e+06 2.94281e+02 6.21671e+02 Constr. rmsd 2.94805e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46029999 vol min/aver 0.279! load imb.: force 11.2% pme mesh/force 1.100 Step Time 46030000 92060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59341e+03 2.44445e+04 1.79535e+04 2.11265e+02 3.51813e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63364e+04 -2.56098e+03 -2.59074e+05 6.06117e+02 -1.43971e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57440e+04 -8.82274e+04 1.66358e+06 2.98374e+02 -3.40412e+02 Constr. rmsd 3.04095e-06 DD step 46030999 vol min/aver 0.301 load imb.: force 9.2% pme mesh/force 1.098 Step Time 46031000 92062.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61382e+03 2.41874e+04 1.79429e+04 2.07746e+02 3.53011e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63022e+04 -2.32015e+03 -2.59763e+05 5.84474e+02 -1.44715e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53861e+04 -8.93286e+04 1.66360e+06 2.96458e+02 7.61949e+01 Constr. rmsd 3.07160e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46031999 vol min/aver 0.300! load imb.: force 11.7% pme mesh/force 1.090 Step Time 46032000 92064.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58911e+03 2.41547e+04 1.81339e+04 1.95343e+02 3.56914e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62339e+04 -2.91435e+03 -2.59186e+05 6.19437e+02 -1.44605e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55317e+04 -8.90733e+04 1.66372e+06 2.97238e+02 -1.85920e+02 Constr. rmsd 2.94193e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 46032999 vol min/aver 0.291! load imb.: force 11.0% pme mesh/force 1.078 Step Time 46033000 92066.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61449e+03 2.41980e+04 1.80081e+04 2.02746e+02 3.49744e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62444e+04 -2.55895e+03 -2.58880e+05 6.13027e+02 -1.44060e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47445e+04 -8.93158e+04 1.66383e+06 2.93024e+02 -7.47615e+01 Constr. rmsd 3.03148e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46033999 vol min/aver 0.297! load imb.: force 10.6% pme mesh/force 1.056 Step Time 46034000 92068.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53345e+03 2.45398e+04 1.78722e+04 1.55389e+02 3.30696e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61620e+04 -2.91517e+03 -2.59031e+05 5.73846e+02 -1.44803e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55472e+04 -8.92554e+04 1.66383e+06 2.97321e+02 -1.01763e+02 Constr. rmsd 2.98199e-06 DD step 46034999 vol min/aver 0.304 load imb.: force 9.6% pme mesh/force 1.082 Step Time 46035000 92070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38775e+03 2.42637e+04 1.79596e+04 1.97103e+02 3.53419e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62123e+04 -2.18590e+03 -2.59110e+05 6.15626e+02 -1.44126e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49587e+04 -8.91673e+04 1.66380e+06 2.94171e+02 4.38070e+02 Constr. rmsd 3.07496e-06 DD step 46035999 vol min/aver 0.311 load imb.: force 10.4% pme mesh/force 1.086 Step Time 46036000 92072.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58916e+03 2.45491e+04 1.79281e+04 1.95081e+02 3.47172e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62424e+04 -1.94942e+03 -2.59627e+05 6.05439e+02 -1.43995e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51119e+04 -8.88835e+04 1.66380e+06 2.94991e+02 4.33197e+02 Constr. rmsd 3.09789e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46036999 vol min/aver 0.324! load imb.: force 12.6% pme mesh/force 1.094 Step Time 46037000 92074.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47376e+03 2.51811e+04 1.80460e+04 2.03706e+02 3.40051e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60198e+04 -2.43378e+03 -2.58616e+05 5.86296e+02 -1.43139e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51795e+04 -8.79591e+04 1.66394e+06 2.95353e+02 -1.19518e+02 Constr. rmsd 3.09847e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46037999 vol min/aver 0.323! load imb.: force 12.1% pme mesh/force 1.043 Step Time 46038000 92076.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61127e+03 2.40503e+04 1.79997e+04 1.83729e+02 3.38967e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61690e+04 -2.47539e+03 -2.58998e+05 6.10658e+02 -1.44459e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55873e+04 -8.88715e+04 1.66384e+06 2.97535e+02 -3.38879e+02 Constr. rmsd 3.18177e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46038999 vol min/aver 0.336! load imb.: force 13.3% pme mesh/force 1.053 Step Time 46039000 92078.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69009e+03 2.43457e+04 1.79411e+04 1.99635e+02 3.44993e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60023e+04 -2.24624e+03 -2.58238e+05 6.22587e+02 -1.43233e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54425e+04 -8.77905e+04 1.66390e+06 2.96760e+02 -1.26187e+02 Constr. rmsd 3.06991e-06 DD step 46039999 vol min/aver 0.338 load imb.: force 11.1% pme mesh/force 1.057 Step Time 46040000 92080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55689e+03 2.48064e+04 1.79233e+04 2.03380e+02 3.37761e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60332e+04 -2.33337e+03 -2.58707e+05 6.67169e+02 -1.43473e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57281e+04 -8.77446e+04 1.66402e+06 2.98289e+02 6.74271e+01 Constr. rmsd 3.08010e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46040999 vol min/aver 0.344! load imb.: force 9.8% pme mesh/force 1.050 Step Time 46041000 92082.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55448e+03 2.43392e+04 1.79643e+04 1.98171e+02 3.59987e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60742e+04 -2.41193e+03 -2.58902e+05 6.18291e+02 -1.43966e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52752e+04 -8.86906e+04 1.66402e+06 2.95865e+02 -5.32458e+01 Constr. rmsd 2.91601e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46041999 vol min/aver 0.354! load imb.: force 12.1% pme mesh/force 1.081 Step Time 46042000 92084.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54902e+03 2.44726e+04 1.80899e+04 2.30203e+02 3.47507e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58786e+04 -2.18077e+03 -2.59482e+05 6.17592e+02 -1.44350e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52849e+04 -8.90649e+04 1.66389e+06 2.95917e+02 1.61893e+02 Constr. rmsd 3.04224e-06 DD step 46042999 vol min/aver 0.355 load imb.: force 10.0% pme mesh/force 1.073 Step Time 46043000 92086.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55984e+03 2.44253e+04 1.78504e+04 2.16665e+02 3.43959e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60576e+04 -2.20694e+03 -2.58996e+05 6.26475e+02 -1.44028e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53714e+04 -8.86563e+04 1.66383e+06 2.96379e+02 -1.27080e+02 Constr. rmsd 2.91227e-06 DD step 46043999 vol min/aver 0.351 load imb.: force 10.6% pme mesh/force 1.079 Step Time 46044000 92088.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47574e+03 2.44771e+04 1.79866e+04 1.68399e+02 3.40274e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62029e+04 -2.75026e+03 -2.58214e+05 6.20168e+02 -1.43631e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49929e+04 -8.86378e+04 1.66396e+06 2.94354e+02 -9.74539e+01 Constr. rmsd 2.97752e-06 DD step 46044999 vol min/aver 0.357 load imb.: force 8.6% pme mesh/force 1.057 Step Time 46045000 92090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47332e+03 2.46748e+04 1.79591e+04 1.84995e+02 3.40648e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63135e+04 -2.13975e+03 -2.59388e+05 6.49787e+02 -1.43866e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56755e+04 -8.81903e+04 1.66397e+06 2.98007e+02 8.48320e+00 Constr. rmsd 2.90310e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 46045999 vol min/aver 0.337! load imb.: force 12.2% pme mesh/force 1.055 Step Time 46046000 92092.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53262e+03 2.45900e+04 1.80790e+04 1.70185e+02 3.49614e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60798e+04 -2.55570e+03 -2.58329e+05 6.32016e+02 -1.43305e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51576e+04 -8.81472e+04 1.66399e+06 2.95235e+02 -1.79052e+01 Constr. rmsd 2.88803e-06 DD step 46046999 vol min/aver 0.337 load imb.: force 10.2% pme mesh/force 1.058 Step Time 46047000 92094.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42837e+03 2.45037e+04 1.81513e+04 1.96734e+02 3.44803e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62611e+04 -2.75314e+03 -2.58624e+05 6.13831e+02 -1.43774e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57222e+04 -8.80514e+04 1.66402e+06 2.98257e+02 -7.99052e+00 Constr. rmsd 3.05078e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 46047999 vol min/aver 0.311! load imb.: force 11.0% pme mesh/force 1.047 Step Time 46048000 92096.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68179e+03 2.42849e+04 1.78397e+04 1.83128e+02 3.46167e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61249e+04 -2.86854e+03 -2.58324e+05 6.23276e+02 -1.43993e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53124e+04 -8.86810e+04 1.66411e+06 2.96064e+02 1.01817e+02 Constr. rmsd 2.94982e-06 DD step 46048999 vol min/aver 0.322 load imb.: force 11.3% pme mesh/force 1.033 Step Time 46049000 92098.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31081e+03 2.44552e+04 1.80229e+04 1.74309e+02 3.52923e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61306e+04 -2.38223e+03 -2.58704e+05 6.45780e+02 -1.43818e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55129e+04 -8.83050e+04 1.66393e+06 2.97137e+02 3.00398e+02 Constr. rmsd 3.08692e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46049999 vol min/aver 0.342! load imb.: force 10.1% pme mesh/force 1.073 Step Time 46050000 92100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61134e+03 2.44239e+04 1.79247e+04 2.26062e+02 3.49579e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62428e+04 -1.66997e+03 -2.59397e+05 6.52227e+02 -1.43490e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54030e+04 -8.80873e+04 1.66408e+06 2.96549e+02 7.10145e+01 Constr. rmsd 3.11072e-06 DD step 46050999 vol min/aver 0.324 load imb.: force 10.6% pme mesh/force 1.033 Step Time 46051000 92102.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44289e+03 2.46840e+04 1.81049e+04 1.59699e+02 3.47496e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59554e+04 -2.32386e+03 -2.58979e+05 6.05608e+02 -1.43875e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59071e+04 -8.79684e+04 1.66417e+06 2.99247e+02 -2.23568e+02 Constr. rmsd 3.00570e-06 DD step 46051999 vol min/aver 0.329 load imb.: force 8.5% pme mesh/force 1.104 Step Time 46052000 92104.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55705e+03 2.43757e+04 1.78458e+04 1.43578e+02 3.40047e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61112e+04 -2.04057e+03 -2.59546e+05 6.12382e+02 -1.44540e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52608e+04 -8.92794e+04 1.66433e+06 2.95787e+02 -5.43255e+02 Constr. rmsd 2.98650e-06 DD step 46052999 vol min/aver 0.310 load imb.: force 11.6% pme mesh/force 1.051 Step Time 46053000 92106.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54478e+03 2.45302e+04 1.80733e+04 2.05061e+02 3.24170e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58280e+04 -2.82844e+03 -2.57935e+05 6.14692e+02 -1.43726e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48417e+04 -8.88841e+04 1.66435e+06 2.93544e+02 -6.78684e+02 Constr. rmsd 2.93699e-06 DD step 46053999 vol min/aver 0.322 load imb.: force 12.0% pme mesh/force 1.024 Step Time 46054000 92108.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58944e+03 2.38287e+04 1.79686e+04 1.85805e+02 3.49171e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61359e+04 -2.64664e+03 -2.58656e+05 6.27566e+02 -1.44475e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54838e+04 -8.89911e+04 1.66436e+06 2.96981e+02 -2.25613e+02 Constr. rmsd 2.89881e-06 DD step 46054999 vol min/aver 0.328 load imb.: force 10.6% pme mesh/force 1.077 Step Time 46055000 92110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38177e+03 2.43904e+04 1.80968e+04 1.82220e+02 3.46537e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58926e+04 -1.73657e+03 -2.59178e+05 5.94807e+02 -1.43911e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58174e+04 -8.80935e+04 1.66437e+06 2.98767e+02 5.35369e+02 Constr. rmsd 2.96074e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 46055999 vol min/aver 0.325! load imb.: force 11.1% pme mesh/force 1.045 Step Time 46056000 92112.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57156e+03 2.47764e+04 1.79227e+04 1.85516e+02 3.35828e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59314e+04 -2.55552e+03 -2.58591e+05 6.38995e+02 -1.43761e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61995e+04 -8.75619e+04 1.66456e+06 3.00812e+02 -1.85356e+02 Constr. rmsd 2.97845e-06 DD step 46056999 vol min/aver 0.342 load imb.: force 11.7% pme mesh/force 1.074 Step Time 46057000 92114.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61872e+03 2.41937e+04 1.78892e+04 2.17560e+02 3.38949e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59217e+04 -1.97379e+03 -2.59058e+05 6.56847e+02 -1.44145e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52310e+04 -8.89138e+04 1.66453e+06 2.95628e+02 1.04285e+02 Constr. rmsd 2.99434e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46057999 vol min/aver 0.320! load imb.: force 14.5% pme mesh/force 1.015 Step Time 46058000 92116.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44083e+03 2.43501e+04 1.82207e+04 2.17898e+02 3.59795e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60992e+04 -2.22760e+03 -2.59282e+05 6.12511e+02 -1.43971e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49612e+04 -8.90096e+04 1.66451e+06 2.94184e+02 -7.07407e+01 Constr. rmsd 2.89991e-06 DD step 46058999 vol min/aver 0.321 load imb.: force 12.4% pme mesh/force 1.088 Step Time 46059000 92118.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46075e+03 2.45817e+04 1.80219e+04 1.78227e+02 3.49533e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57791e+04 -2.49256e+03 -2.58770e+05 6.63182e+02 -1.44082e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52579e+04 -8.88245e+04 1.66451e+06 2.95772e+02 1.31649e+02 Constr. rmsd 2.95333e-06 DD step 46059999 vol min/aver 0.331 load imb.: force 11.1% pme mesh/force 1.064 Step Time 46060000 92120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48140e+03 2.40983e+04 1.80335e+04 1.82820e+02 3.56880e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59731e+04 -1.98534e+03 -2.59179e+05 6.21282e+02 -1.44206e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54390e+04 -8.87665e+04 1.66460e+06 2.96741e+02 6.23643e+02 Constr. rmsd 3.09932e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46060999 vol min/aver 0.337! load imb.: force 8.8% pme mesh/force 1.094 Step Time 46061000 92122.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38031e+03 2.44344e+04 1.79982e+04 1.60843e+02 3.47820e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58481e+04 -2.36667e+03 -2.58393e+05 6.50993e+02 -1.43809e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50904e+04 -8.87184e+04 1.66460e+06 2.94876e+02 -2.69623e+02 Constr. rmsd 3.02631e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 46061999 vol min/aver 0.322! load imb.: force 9.1% pme mesh/force 1.080 Step Time 46062000 92124.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61861e+03 2.40917e+04 1.82400e+04 1.76261e+02 3.52825e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58700e+04 -1.53863e+03 -2.60014e+05 6.26862e+02 -1.44401e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56295e+04 -8.87716e+04 1.66467e+06 2.97761e+02 2.90051e+02 Constr. rmsd 3.05494e-06 DD step 46062999 vol min/aver 0.317 load imb.: force 11.1% pme mesh/force 1.064 Step Time 46063000 92126.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44868e+03 2.46317e+04 1.80242e+04 2.02707e+02 3.46755e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59764e+04 -2.33401e+03 -2.58845e+05 6.33128e+02 -1.43795e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56344e+04 -8.81604e+04 1.66472e+06 2.97787e+02 -2.81249e+02 Constr. rmsd 3.02853e-06 DD step 46063999 vol min/aver 0.342 load imb.: force 9.7% pme mesh/force 1.054 Step Time 46064000 92128.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38057e+03 2.43708e+04 1.82165e+04 2.05830e+02 3.47618e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57386e+04 -1.75160e+03 -2.59576e+05 6.26501e+02 -1.44312e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50079e+04 -8.93045e+04 1.66483e+06 2.94434e+02 4.16275e+02 Constr. rmsd 3.01320e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46064999 vol min/aver 0.340! load imb.: force 9.5% pme mesh/force 1.058 Step Time 46065000 92130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56424e+03 2.41437e+04 1.79257e+04 2.13272e+02 3.47335e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61384e+04 -2.27033e+03 -2.58839e+05 5.72929e+02 -1.44078e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50009e+04 -8.90767e+04 1.66482e+06 2.94396e+02 1.96415e+02 Constr. rmsd 3.00597e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46065999 vol min/aver 0.332! load imb.: force 13.6% pme mesh/force 1.061 Step Time 46066000 92132.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47850e+03 2.47033e+04 1.81757e+04 1.87153e+02 3.52954e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59834e+04 -2.22854e+03 -2.58675e+05 6.03487e+02 -1.43242e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50813e+04 -8.81607e+04 1.66485e+06 2.94827e+02 7.18103e+01 Constr. rmsd 2.90581e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46066999 vol min/aver 0.320! load imb.: force 11.5% pme mesh/force 1.057 Step Time 46067000 92134.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63678e+03 2.45249e+04 1.80687e+04 1.90424e+02 3.38505e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61465e+04 -2.02966e+03 -2.59393e+05 5.98113e+02 -1.43872e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51526e+04 -8.87198e+04 1.66483e+06 2.95208e+02 4.15090e+02 Constr. rmsd 2.88150e-06 DD step 46067999 vol min/aver 0.334 load imb.: force 12.1% pme mesh/force 1.082 Step Time 46068000 92136.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29683e+03 2.41876e+04 1.80176e+04 2.07528e+02 3.40659e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60251e+04 -2.16712e+03 -2.58966e+05 6.48185e+02 -1.44344e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53178e+04 -8.90257e+04 1.66467e+06 2.96093e+02 4.55438e+01 Constr. rmsd 3.09285e-06 DD step 46068999 vol min/aver 0.316 load imb.: force 11.8% pme mesh/force 1.082 Step Time 46069000 92138.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66793e+03 2.43978e+04 1.81305e+04 1.94814e+02 3.44568e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60359e+04 -1.91911e+03 -2.58640e+05 6.01904e+02 -1.43084e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50972e+04 -8.79870e+04 1.66467e+06 2.94912e+02 1.48240e+02 Constr. rmsd 3.03159e-06 DD step 46069999 vol min/aver 0.305 load imb.: force 9.5% pme mesh/force 1.032 Step Time 46070000 92140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55976e+03 2.44619e+04 1.80723e+04 1.99226e+02 3.38274e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59804e+04 -2.06423e+03 -2.58756e+05 6.47586e+02 -1.43516e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53118e+04 -8.82045e+04 1.66484e+06 2.96061e+02 -2.84706e+02 Constr. rmsd 3.00256e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46070999 vol min/aver 0.330! load imb.: force 9.4% pme mesh/force 1.125 Step Time 46071000 92142.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35290e+03 2.44279e+04 1.79418e+04 2.03766e+02 3.44353e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61033e+04 -2.32423e+03 -2.58583e+05 6.24880e+02 -1.43809e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54924e+04 -8.83171e+04 1.66475e+06 2.97027e+02 1.18315e+02 Constr. rmsd 3.10292e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46071999 vol min/aver 0.293! load imb.: force 11.9% pme mesh/force 1.083 Step Time 46072000 92144.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55352e+03 2.44624e+04 1.79287e+04 2.01370e+02 3.38831e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63885e+04 -2.39815e+03 -2.59282e+05 6.06873e+02 -1.44150e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48524e+04 -8.92978e+04 1.66503e+06 2.93602e+02 -1.10496e+02 Constr. rmsd 2.93974e-06 DD step 46072999 vol min/aver 0.321 load imb.: force 9.8% pme mesh/force 1.100 Step Time 46073000 92146.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38647e+03 2.41593e+04 1.79733e+04 1.66670e+02 3.41850e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62129e+04 -2.64343e+03 -2.58140e+05 6.04163e+02 -1.43862e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52185e+04 -8.86439e+04 1.66485e+06 2.95561e+02 -1.99764e+02 Constr. rmsd 3.08696e-06 DD step 46073999 vol min/aver 0.338 load imb.: force 11.7% pme mesh/force 1.080 Step Time 46074000 92148.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50408e+03 2.43715e+04 1.78543e+04 1.37299e+02 3.38174e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62411e+04 -2.24760e+03 -2.59181e+05 6.64235e+02 -1.44275e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48959e+04 -8.93787e+04 1.66495e+06 2.93835e+02 -1.77393e+02 Constr. rmsd 2.86062e-06 DD step 46074999 vol min/aver 0.356 load imb.: force 9.9% pme mesh/force 1.112 Step Time 46075000 92150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52342e+03 2.48172e+04 1.79619e+04 1.92827e+02 3.46465e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62230e+04 -2.05900e+03 -2.59314e+05 6.15736e+02 -1.43574e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54498e+04 -8.81244e+04 1.66497e+06 2.96799e+02 -6.51826e+02 Constr. rmsd 3.01096e-06 DD step 46075999 vol min/aver 0.338 load imb.: force 11.7% pme mesh/force 1.107 Step Time 46076000 92152.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48549e+03 2.42482e+04 1.80565e+04 1.92616e+02 3.48739e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61331e+04 -2.15619e+03 -2.59400e+05 6.00279e+02 -1.44353e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58244e+04 -8.85285e+04 1.66530e+06 2.98804e+02 6.13927e+01 Constr. rmsd 3.00403e-06 DD step 46076999 vol min/aver 0.341 load imb.: force 9.6% pme mesh/force 1.071 Step Time 46077000 92154.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45281e+03 2.48156e+04 1.79092e+04 2.01450e+02 3.36779e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62575e+04 -2.57582e+03 -2.58986e+05 6.21265e+02 -1.43936e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57373e+04 -8.81987e+04 1.66532e+06 2.98338e+02 -1.98544e+02 Constr. rmsd 2.90252e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46077999 vol min/aver 0.301! load imb.: force 10.5% pme mesh/force 1.071 Step Time 46078000 92156.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61307e+03 2.46714e+04 1.78944e+04 1.86820e+02 3.46340e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59838e+04 -2.93560e+03 -2.58041e+05 6.46545e+02 -1.43517e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61250e+04 -8.73924e+04 1.66543e+06 3.00413e+02 -1.00691e+02 Constr. rmsd 3.03172e-06 DD step 46078999 vol min/aver 0.331 load imb.: force 10.4% pme mesh/force 1.076 Step Time 46079000 92158.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55913e+03 2.45039e+04 1.79141e+04 1.78617e+02 3.43086e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62083e+04 -3.05544e+03 -2.58255e+05 6.07872e+02 -1.43908e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56259e+04 -8.82817e+04 1.66533e+06 2.97742e+02 -2.62546e+02 Constr. rmsd 3.09299e-06 DD step 46079999 vol min/aver 0.323 load imb.: force 10.9% pme mesh/force 1.122 Step Time 46080000 92160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43094e+03 2.44819e+04 1.79721e+04 2.03769e+02 3.43031e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60131e+04 -2.69801e+03 -2.58285e+05 6.35705e+02 -1.43815e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56333e+04 -8.81816e+04 1.66533e+06 2.97782e+02 -2.11551e+02 Constr. rmsd 2.99615e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 46080999 vol min/aver 0.312! load imb.: force 11.3% pme mesh/force 1.091 Step Time 46081000 92162.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68342e+03 2.43207e+04 1.78357e+04 1.73214e+02 3.49282e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61773e+04 -3.13581e+03 -2.57779e+05 6.34507e+02 -1.43597e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59784e+04 -8.76190e+04 1.66539e+06 2.99628e+02 -2.73277e+02 Constr. rmsd 3.18497e-06 DD step 46081999 vol min/aver 0.333 load imb.: force 9.0% pme mesh/force 1.042 Step Time 46082000 92164.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38807e+03 2.44325e+04 1.80108e+04 1.78162e+02 3.60101e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61385e+04 -2.63306e+03 -2.57937e+05 6.29250e+02 -1.43192e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52631e+04 -8.79289e+04 1.66542e+06 2.95800e+02 4.91490e+02 Constr. rmsd 3.04435e-06 DD step 46082999 vol min/aver 0.331 load imb.: force 10.9% pme mesh/force 1.102 Step Time 46083000 92166.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54132e+03 2.46076e+04 1.80889e+04 1.83777e+02 3.43957e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59388e+04 -2.52344e+03 -2.58273e+05 6.08062e+02 -1.43388e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58114e+04 -8.75766e+04 1.66543e+06 2.98735e+02 -3.78110e+01 Constr. rmsd 3.00087e-06 DD step 46083999 vol min/aver 0.347 load imb.: force 13.7% pme mesh/force 1.093 Step Time 46084000 92168.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58307e+03 2.44417e+04 1.79985e+04 2.07444e+02 3.48539e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61540e+04 -2.62138e+03 -2.58539e+05 6.11048e+02 -1.43680e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48143e+04 -8.88652e+04 1.66543e+06 2.93398e+02 -6.24368e+01 Constr. rmsd 2.95340e-06 DD step 46084999 vol min/aver 0.352 load imb.: force 9.3% pme mesh/force 1.146 Step Time 46085000 92170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43640e+03 2.42277e+04 1.83481e+04 2.17948e+02 3.58357e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62718e+04 -1.66877e+03 -2.59917e+05 6.35171e+02 -1.43865e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53151e+04 -8.85499e+04 1.66550e+06 2.96078e+02 5.69817e+02 Constr. rmsd 3.01377e-06 DD step 46085999 vol min/aver 0.332 load imb.: force 12.8% pme mesh/force 1.077 Step Time 46086000 92172.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46083e+03 2.40181e+04 1.78580e+04 1.62210e+02 3.48444e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62716e+04 -3.03392e+03 -2.58488e+05 6.23146e+02 -1.44643e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45842e+04 -9.00589e+04 1.66549e+06 2.92166e+02 -1.24604e+02 Constr. rmsd 2.95227e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46086999 vol min/aver 0.336! load imb.: force 10.4% pme mesh/force 1.131 Step Time 46087000 92174.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42972e+03 2.40210e+04 1.78821e+04 2.39621e+02 3.51726e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63791e+04 -1.83839e+03 -2.59825e+05 6.27222e+02 -1.44567e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49924e+04 -8.95750e+04 1.66559e+06 2.94351e+02 3.66454e+02 Constr. rmsd 2.96265e-06 DD step 46087999 vol min/aver 0.313 load imb.: force 10.8% pme mesh/force 1.085 Step Time 46088000 92176.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44012e+03 2.41960e+04 1.80215e+04 1.81563e+02 3.45603e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64411e+04 -1.99259e+03 -2.59671e+05 5.99001e+02 -1.44328e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53138e+04 -8.90143e+04 1.66561e+06 2.96071e+02 1.55373e+02 Constr. rmsd 2.95427e-06 DD step 46088999 vol min/aver 0.307 load imb.: force 11.8% pme mesh/force 1.079 Step Time 46089000 92178.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46856e+03 2.43589e+04 1.79675e+04 1.94834e+02 3.46870e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64863e+04 -1.48831e+03 -2.60423e+05 6.30705e+02 -1.44335e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49618e+04 -8.93736e+04 1.66557e+06 2.94187e+02 6.94987e+01 Constr. rmsd 3.03234e-06 DD step 46089999 vol min/aver 0.301 load imb.: force 10.8% pme mesh/force 1.078 Step Time 46090000 92180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50036e+03 2.41574e+04 1.77204e+04 1.80973e+02 3.37665e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60747e+04 -1.26810e+03 -2.60240e+05 6.38568e+02 -1.44859e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49274e+04 -8.99319e+04 1.66550e+06 2.94003e+02 1.36684e+02 Constr. rmsd 3.04871e-06 DD step 46090999 vol min/aver 0.339 load imb.: force 11.4% pme mesh/force 1.115 Step Time 46091000 92182.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52124e+03 2.44571e+04 1.80641e+04 1.61119e+02 3.43714e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61409e+04 -2.35114e+03 -2.58868e+05 6.21022e+02 -1.43817e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53359e+04 -8.84810e+04 1.66565e+06 2.96189e+02 4.75324e+01 Constr. rmsd 2.96068e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46091999 vol min/aver 0.347! load imb.: force 9.6% pme mesh/force 1.088 Step Time 46092000 92184.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49587e+03 2.37448e+04 1.80918e+04 1.78996e+02 3.40889e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60897e+04 -2.45139e+03 -2.59225e+05 6.39465e+02 -1.45027e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54756e+04 -8.95513e+04 1.66557e+06 2.96937e+02 -4.30316e+02 Constr. rmsd 3.07889e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46092999 vol min/aver 0.363! load imb.: force 10.3% pme mesh/force 1.064 Step Time 46093000 92186.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36646e+03 2.44887e+04 1.79165e+04 2.11708e+02 3.38983e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61646e+04 -2.00076e+03 -2.60071e+05 6.57375e+02 -1.44876e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52759e+04 -8.96006e+04 1.66570e+06 2.95868e+02 -1.42601e+02 Constr. rmsd 2.78621e-06 DD step 46093999 vol min/aver 0.362 load imb.: force 10.5% pme mesh/force 1.092 Step Time 46094000 92188.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56635e+03 2.42009e+04 1.80574e+04 2.06561e+02 3.45921e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61131e+04 -2.02499e+03 -2.59347e+05 6.43697e+02 -1.44125e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52604e+04 -8.88641e+04 1.66577e+06 2.95786e+02 -1.15565e+02 Constr. rmsd 3.01098e-06 DD step 46094999 vol min/aver 0.368 load imb.: force 10.4% pme mesh/force 1.101 Step Time 46095000 92190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47185e+03 2.44523e+04 1.80516e+04 1.68377e+02 3.47372e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61919e+04 -2.03329e+03 -2.59025e+05 6.47200e+02 -1.43602e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49852e+04 -8.86163e+04 1.66588e+06 2.94312e+02 4.41775e+02 Constr. rmsd 3.05311e-06 DD step 46095999 vol min/aver 0.357 load imb.: force 11.1% pme mesh/force 1.076 Step Time 46096000 92192.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57928e+03 2.40807e+04 1.78816e+04 1.97702e+02 3.47594e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61479e+04 -2.44728e+03 -2.59080e+05 6.20398e+02 -1.44544e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53266e+04 -8.92175e+04 1.66579e+06 2.96140e+02 -6.11598e+02 Constr. rmsd 2.94856e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 46096999 vol min/aver 0.362! load imb.: force 10.6% pme mesh/force 1.064 Step Time 46097000 92194.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50528e+03 2.44300e+04 1.79904e+04 1.59388e+02 3.44320e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59358e+04 -2.07390e+03 -2.58862e+05 6.64197e+02 -1.43808e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52474e+04 -8.85601e+04 1.66597e+06 2.95716e+02 -1.51179e+00 Constr. rmsd 3.06139e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 46097999 vol min/aver 0.347! load imb.: force 12.6% pme mesh/force 1.118 Step Time 46098000 92196.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50760e+03 2.41745e+04 1.80768e+04 2.19857e+02 3.45782e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59992e+04 -2.19869e+03 -2.59074e+05 6.23048e+02 -1.44214e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56766e+04 -8.85378e+04 1.66599e+06 2.98013e+02 -2.69877e+02 Constr. rmsd 2.96604e-06 DD step 46098999 vol min/aver 0.327 load imb.: force 9.7% pme mesh/force 1.119 Step Time 46099000 92198.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56747e+03 2.43746e+04 1.80662e+04 1.88393e+02 3.44854e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59795e+04 -2.04498e+03 -2.59563e+05 6.23344e+02 -1.44360e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55554e+04 -8.88049e+04 1.66615e+06 2.97365e+02 4.79372e+02 Constr. rmsd 3.04778e-06 DD step 46099999 vol min/aver 0.299 load imb.: force 10.1% pme mesh/force 1.095 Step Time 46100000 92200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62683e+03 2.45813e+04 1.79977e+04 1.56374e+02 3.45651e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58556e+04 -2.23293e+03 -2.58935e+05 6.21975e+02 -1.43871e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55358e+04 -8.83355e+04 1.66611e+06 2.97259e+02 -1.91399e+02 Constr. rmsd 3.01061e-06 DD step 46100999 vol min/aver 0.315 load imb.: force 9.5% pme mesh/force 1.098 Step Time 46101000 92202.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51183e+03 2.43076e+04 1.80499e+04 1.69241e+02 3.47458e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57967e+04 -1.87249e+03 -2.59161e+05 6.46521e+02 -1.44077e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49918e+04 -8.90850e+04 1.66605e+06 2.94348e+02 3.84395e+02 Constr. rmsd 2.95934e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46101999 vol min/aver 0.324! load imb.: force 9.6% pme mesh/force 1.101 Step Time 46102000 92204.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37204e+03 2.43067e+04 1.79530e+04 1.78824e+02 3.45778e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61773e+04 -2.35126e+03 -2.58826e+05 6.15544e+02 -1.44116e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57882e+04 -8.83278e+04 1.66600e+06 2.98610e+02 -6.76935e+01 Constr. rmsd 3.00726e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46102999 vol min/aver 0.338! load imb.: force 9.4% pme mesh/force 1.077 Step Time 46103000 92206.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35063e+03 2.40586e+04 1.82912e+04 1.67937e+02 3.48055e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60699e+04 -2.09910e+03 -2.59449e+05 6.28065e+02 -1.44501e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51296e+04 -8.93715e+04 1.66607e+06 2.95085e+02 -2.66255e+01 Constr. rmsd 3.06937e-06 DD step 46103999 vol min/aver 0.330 load imb.: force 10.5% pme mesh/force 1.124 Step Time 46104000 92208.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40327e+03 2.46934e+04 1.80523e+04 1.68727e+02 3.49747e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60780e+04 -2.44478e+03 -2.58207e+05 6.54762e+02 -1.43103e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51372e+04 -8.79662e+04 1.66601e+06 2.95126e+02 -1.46947e+02 Constr. rmsd 2.86962e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46104999 vol min/aver 0.327! load imb.: force 10.8% pme mesh/force 1.087 Step Time 46105000 92210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55540e+03 2.42187e+04 1.79778e+04 2.05265e+02 3.49037e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62297e+04 -2.29233e+03 -2.58846e+05 6.43082e+02 -1.43818e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60126e+04 -8.78055e+04 1.66604e+06 2.99811e+02 -1.38141e+02 Constr. rmsd 3.08969e-06 DD step 46105999 vol min/aver 0.330 load imb.: force 8.9% pme mesh/force 1.125 Step Time 46106000 92212.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54068e+03 2.42454e+04 1.80517e+04 1.59640e+02 3.43340e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60003e+04 -2.04162e+03 -2.58494e+05 6.45462e+02 -1.43459e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52026e+04 -8.82560e+04 1.66621e+06 2.95476e+02 -9.19402e+01 Constr. rmsd 2.99652e-06 DD step 46106999 vol min/aver 0.303 load imb.: force 11.5% pme mesh/force 1.097 Step Time 46107000 92214.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46093e+03 2.43228e+04 1.79764e+04 1.90051e+02 3.36304e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59584e+04 -1.87552e+03 -2.59441e+05 6.07794e+02 -1.44437e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42295e+04 -9.02073e+04 1.66614e+06 2.90268e+02 -2.65526e+02 Constr. rmsd 2.91891e-06 DD step 46107999 vol min/aver 0.296 load imb.: force 10.4% pme mesh/force 1.079 Step Time 46108000 92216.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40941e+03 2.45482e+04 1.79850e+04 2.35652e+02 3.52403e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62409e+04 -2.06954e+03 -2.58904e+05 6.59096e+02 -1.43371e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55391e+04 -8.78320e+04 1.66635e+06 2.97277e+02 7.21315e+01 Constr. rmsd 2.96065e-06 DD step 46108999 vol min/aver 0.297 load imb.: force 10.2% pme mesh/force 1.083 Step Time 46109000 92218.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50266e+03 2.44198e+04 1.82085e+04 2.30952e+02 3.46390e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62059e+04 -2.78194e+03 -2.58632e+05 6.41028e+02 -1.43741e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52840e+04 -8.84569e+04 1.66632e+06 2.95912e+02 -1.08812e+02 Constr. rmsd 3.07672e-06 DD step 46109999 vol min/aver 0.314 load imb.: force 11.0% pme mesh/force 1.092 Step Time 46110000 92220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45443e+03 2.39683e+04 1.80865e+04 1.86364e+02 3.40792e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63360e+04 -2.24013e+03 -2.59071e+05 6.27330e+02 -1.44244e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56333e+04 -8.86106e+04 1.66638e+06 2.97781e+02 2.54203e+02 Constr. rmsd 3.08147e-06 DD step 46110999 vol min/aver 0.324 load imb.: force 9.9% pme mesh/force 1.099 Step Time 46111000 92222.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48760e+03 2.41697e+04 1.78692e+04 1.80779e+02 3.42231e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63157e+04 -2.82088e+03 -2.58326e+05 6.25977e+02 -1.44075e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53793e+04 -8.86958e+04 1.66640e+06 2.96422e+02 -1.22518e+02 Constr. rmsd 2.96219e-06 DD step 46111999 vol min/aver 0.345 load imb.: force 11.7% pme mesh/force 1.079 Step Time 46112000 92224.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57598e+03 2.38793e+04 1.79470e+04 2.16004e+02 3.35296e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62733e+04 -2.94915e+03 -2.58370e+05 6.79873e+02 -1.44395e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52002e+04 -8.91943e+04 1.66647e+06 2.95463e+02 -5.49969e+02 Constr. rmsd 2.99786e-06 DD step 46112999 vol min/aver 0.320 load imb.: force 9.5% pme mesh/force 1.108 Step Time 46113000 92226.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52809e+03 2.42372e+04 1.80053e+04 1.67846e+02 3.46494e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61632e+04 -2.51112e+03 -2.58890e+05 6.43599e+02 -1.44191e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43375e+04 -8.98532e+04 1.66656e+06 2.90846e+02 -3.16711e+02 Constr. rmsd 3.07126e-06 DD step 46113999 vol min/aver 0.323 load imb.: force 10.2% pme mesh/force 1.108 Step Time 46114000 92228.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46405e+03 2.41588e+04 1.79630e+04 2.15813e+02 3.41755e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62664e+04 -2.04864e+03 -2.59659e+05 5.86042e+02 -1.44636e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52779e+04 -8.93578e+04 1.66669e+06 2.95879e+02 2.69292e+02 Constr. rmsd 3.01771e-06 DD step 46114999 vol min/aver 0.340 load imb.: force 12.7% pme mesh/force 1.145 Step Time 46115000 92230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52823e+03 2.41904e+04 1.78635e+04 1.66929e+02 3.40492e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61293e+04 -2.66877e+03 -2.59190e+05 6.35356e+02 -1.44940e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50912e+04 -8.98485e+04 1.66682e+06 2.94880e+02 8.35427e+01 Constr. rmsd 2.92730e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46115999 vol min/aver 0.320! load imb.: force 9.1% pme mesh/force 1.096 Step Time 46116000 92232.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49875e+03 2.45934e+04 1.79786e+04 1.71055e+02 3.39796e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58397e+04 -2.07255e+03 -2.59132e+05 6.46224e+02 -1.44079e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51365e+04 -8.89424e+04 1.66678e+06 2.95122e+02 3.00713e+01 Constr. rmsd 2.98416e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46116999 vol min/aver 0.320! load imb.: force 11.7% pme mesh/force 1.111 Step Time 46117000 92234.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49306e+03 2.40124e+04 1.80933e+04 1.86934e+02 3.52185e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59624e+04 -2.17659e+03 -2.59175e+05 6.32470e+02 -1.44449e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53062e+04 -8.91429e+04 1.66675e+06 2.96030e+02 -3.85847e+02 Constr. rmsd 2.97004e-06 DD step 46117999 vol min/aver 0.339 load imb.: force 11.4% pme mesh/force 1.078 Step Time 46118000 92236.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35295e+03 2.40164e+04 1.81235e+04 1.64605e+02 3.48182e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61343e+04 -2.57429e+03 -2.58670e+05 6.28069e+02 -1.44343e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48925e+04 -8.94506e+04 1.66676e+06 2.93816e+02 -1.96817e+02 Constr. rmsd 2.94540e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46118999 vol min/aver 0.327! load imb.: force 13.2% pme mesh/force 1.102 Step Time 46119000 92238.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57263e+03 2.43148e+04 1.80752e+04 1.84431e+02 3.47447e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60176e+04 -2.47837e+03 -2.58710e+05 6.16224e+02 -1.43933e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50642e+04 -8.88689e+04 1.66677e+06 2.94735e+02 -2.33238e+02 Constr. rmsd 3.03434e-06 DD step 46119999 vol min/aver 0.301 load imb.: force 14.5% pme mesh/force 1.115 Step Time 46120000 92240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59482e+03 2.43671e+04 1.80813e+04 1.66267e+02 3.42120e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59132e+04 -2.99542e+03 -2.58105e+05 6.25008e+02 -1.43932e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46146e+04 -8.93170e+04 1.66680e+06 2.92329e+02 -3.54793e+02 Constr. rmsd 2.98993e-06 DD step 46120999 vol min/aver 0.322 load imb.: force 9.4% pme mesh/force 1.099 Step Time 46121000 92242.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60457e+03 2.40326e+04 1.80215e+04 1.99248e+02 3.45918e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59343e+04 -2.10909e+03 -2.58940e+05 6.11999e+02 -1.44185e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49273e+04 -8.92580e+04 1.66696e+06 2.94003e+02 -7.00960e+01 Constr. rmsd 2.97203e-06 DD step 46121999 vol min/aver 0.317 load imb.: force 10.6% pme mesh/force 1.121 Step Time 46122000 92244.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54186e+03 2.45282e+04 1.79794e+04 1.87155e+02 3.45245e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60081e+04 -2.82374e+03 -2.58484e+05 6.63208e+02 -1.43948e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52019e+04 -8.87458e+04 1.66688e+06 2.95472e+02 9.78313e+01 Constr. rmsd 2.92253e-06 DD step 46122999 vol min/aver 0.316 load imb.: force 11.8% pme mesh/force 1.082 Step Time 46123000 92246.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43580e+03 2.43756e+04 1.81058e+04 1.60624e+02 3.48573e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60649e+04 -2.76171e+03 -2.58894e+05 6.02477e+02 -1.44425e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53297e+04 -8.90955e+04 1.66686e+06 2.96156e+02 -9.84907e+01 Constr. rmsd 3.13862e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 46123999 vol min/aver 0.321! load imb.: force 12.2% pme mesh/force 1.105 Step Time 46124000 92248.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57247e+03 2.47614e+04 1.79295e+04 1.91632e+02 3.45810e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58795e+04 -1.99980e+03 -2.59361e+05 6.41573e+02 -1.43927e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57506e+04 -8.81765e+04 1.66692e+06 2.98409e+02 5.69228e+01 Constr. rmsd 3.03076e-06 DD step 46124999 vol min/aver 0.333 load imb.: force 10.6% pme mesh/force 1.135 Step Time 46125000 92250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47153e+03 2.43839e+04 1.80628e+04 1.76413e+02 3.45343e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61150e+04 -1.81645e+03 -2.59732e+05 6.76180e+02 -1.44209e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48571e+04 -8.93522e+04 1.66698e+06 2.93627e+02 2.16709e+02 Constr. rmsd 2.99829e-06 DD step 46125999 vol min/aver 0.324 load imb.: force 11.6% pme mesh/force 1.117 Step Time 46126000 92252.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57683e+03 2.44765e+04 1.80612e+04 1.58426e+02 3.42585e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58356e+04 -2.74280e+03 -2.58270e+05 6.52839e+02 -1.43826e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57547e+04 -8.80711e+04 1.66710e+06 2.98431e+02 -1.19008e+02 Constr. rmsd 2.94053e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 46126999 vol min/aver 0.304! load imb.: force 9.0% pme mesh/force 1.074 Step Time 46127000 92254.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48762e+03 2.42453e+04 1.78807e+04 1.77628e+02 3.50425e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61256e+04 -2.43870e+03 -2.59372e+05 6.52370e+02 -1.44737e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46249e+04 -9.01125e+04 1.66728e+06 2.92384e+02 -9.43742e+01 Constr. rmsd 2.90159e-06 DD step 46127999 vol min/aver 0.309 load imb.: force 9.8% pme mesh/force 1.102 Step Time 46128000 92256.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54641e+03 2.44460e+04 1.79927e+04 1.77211e+02 3.46157e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61130e+04 -2.66607e+03 -2.59316e+05 6.10580e+02 -1.44634e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.34900e+04 -9.11443e+04 1.66712e+06 2.86309e+02 7.73214e+01 Constr. rmsd 2.88567e-06 DD step 46128999 vol min/aver 0.331 load imb.: force 10.0% pme mesh/force 1.118 Step Time 46129000 92258.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49126e+03 2.40431e+04 1.78395e+04 1.77817e+02 3.45071e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60965e+04 -2.06720e+03 -2.59854e+05 6.18150e+02 -1.45204e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48407e+04 -9.03630e+04 1.66724e+06 2.93539e+02 -1.77598e+01 Constr. rmsd 2.97684e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 46129999 vol min/aver 0.320! load imb.: force 10.5% pme mesh/force 1.080 Step Time 46130000 92260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66228e+03 2.41988e+04 1.79596e+04 2.15382e+02 3.48430e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62398e+04 -2.87179e+03 -2.58357e+05 6.32698e+02 -1.43836e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57641e+04 -8.80716e+04 1.66732e+06 2.98481e+02 -5.44193e+01 Constr. rmsd 3.11460e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 46130999 vol min/aver 0.330! load imb.: force 10.2% pme mesh/force 1.098 Step Time 46131000 92262.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52969e+03 2.46669e+04 1.80341e+04 1.93622e+02 3.42181e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59948e+04 -2.37022e+03 -2.58132e+05 6.59480e+02 -1.43002e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52360e+04 -8.77658e+04 1.66727e+06 2.95655e+02 -1.81777e+02 Constr. rmsd 2.94107e-06 DD step 46131999 vol min/aver 0.317 load imb.: force 9.0% pme mesh/force 1.086 Step Time 46132000 92264.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51177e+03 2.42831e+04 1.78379e+04 1.97585e+02 3.39935e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60062e+04 -2.58316e+03 -2.58184e+05 6.14570e+02 -1.43917e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51272e+04 -8.87893e+04 1.66736e+06 2.95073e+02 3.54789e+02 Constr. rmsd 2.97897e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 46132999 vol min/aver 0.347! load imb.: force 9.7% pme mesh/force 1.104 Step Time 46133000 92266.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50091e+03 2.42153e+04 1.81223e+04 2.01590e+02 3.46863e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58363e+04 -3.10837e+03 -2.57601e+05 6.54510e+02 -1.43710e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56674e+04 -8.80427e+04 1.66739e+06 2.97964e+02 -1.89633e+02 Constr. rmsd 2.96391e-06 DD step 46133999 vol min/aver 0.345 load imb.: force 13.3% pme mesh/force 1.085 Step Time 46134000 92268.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54906e+03 2.41139e+04 1.80284e+04 1.80545e+02 3.49205e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60695e+04 -2.08879e+03 -2.58832e+05 6.55789e+02 -1.43832e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.67364e+04 -8.70955e+04 1.66740e+06 3.03686e+02 -4.83631e+01 Constr. rmsd 3.00278e-06 DD step 46134999 vol min/aver 0.360 load imb.: force 11.7% pme mesh/force 1.067 Step Time 46135000 92270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54321e+03 2.43605e+04 1.79020e+04 1.67214e+02 3.50654e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61317e+04 -2.04794e+03 -2.59051e+05 5.98194e+02 -1.43890e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55224e+04 -8.83673e+04 1.66746e+06 2.97188e+02 3.86509e+02 Constr. rmsd 2.97429e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 46135999 vol min/aver 0.369! load imb.: force 14.7% pme mesh/force 1.042 Step Time 46136000 92272.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65523e+03 2.42133e+04 1.80276e+04 1.65184e+02 3.50247e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60165e+04 -2.01263e+03 -2.58570e+05 6.55456e+02 -1.43347e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59165e+04 -8.74309e+04 1.66759e+06 2.99297e+02 -2.28321e+02 Constr. rmsd 3.12885e-06 DD step 46136999 vol min/aver 0.356 load imb.: force 9.2% pme mesh/force 1.107 Step Time 46137000 92274.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45198e+03 2.43238e+04 1.79888e+04 1.80872e+02 3.34037e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59819e+04 -2.32559e+03 -2.58815e+05 6.28581e+02 -1.44244e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51118e+04 -8.91322e+04 1.66768e+06 2.94990e+02 2.05289e+02 Constr. rmsd 2.98241e-06 DD step 46137999 vol min/aver 0.359 load imb.: force 11.5% pme mesh/force 1.105 Step Time 46138000 92276.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40137e+03 2.44596e+04 1.80247e+04 1.84844e+02 3.47098e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60828e+04 -2.95932e+03 -2.58839e+05 6.26059e+02 -1.44548e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50028e+04 -8.95452e+04 1.66765e+06 2.94407e+02 -2.50317e+02 Constr. rmsd 2.98071e-06 DD step 46138999 vol min/aver 0.364 load imb.: force 11.2% pme mesh/force 1.087 Step Time 46139000 92278.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36136e+03 2.39277e+04 1.79398e+04 1.65228e+02 3.37030e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60531e+04 -2.37731e+03 -2.59430e+05 6.37566e+02 -1.45352e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48977e+04 -9.04546e+04 1.66765e+06 2.93844e+02 -3.32581e+02 Constr. rmsd 3.03676e-06 DD step 46139999 vol min/aver 0.355 load imb.: force 12.0% pme mesh/force 1.076 Step Time 46140000 92280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55865e+03 2.44300e+04 1.78587e+04 1.78352e+02 3.38122e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59296e+04 -2.30791e+03 -2.59252e+05 6.09669e+02 -1.44614e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54634e+04 -8.91505e+04 1.66782e+06 2.96872e+02 -2.43432e+02 Constr. rmsd 3.00165e-06 DD step 46140999 vol min/aver 0.342 load imb.: force 9.7% pme mesh/force 1.125 Step Time 46141000 92282.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48994e+03 2.44668e+04 1.79500e+04 2.46897e+02 3.43949e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58036e+04 -2.48932e+03 -2.58795e+05 5.70956e+02 -1.44316e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45422e+04 -8.97740e+04 1.66775e+06 2.91941e+02 4.16186e+02 Constr. rmsd 2.96274e-06 DD step 46141999 vol min/aver 0.321 load imb.: force 13.4% pme mesh/force 1.039 Step Time 46142000 92284.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36076e+03 2.44088e+04 1.80632e+04 2.28115e+02 3.34121e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58822e+04 -2.75847e+03 -2.58663e+05 6.24859e+02 -1.44512e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49615e+04 -8.95503e+04 1.66782e+06 2.94185e+02 -6.50576e+01 Constr. rmsd 2.95152e-06 DD step 46142999 vol min/aver 0.316 load imb.: force 13.8% pme mesh/force 1.084 Step Time 46143000 92286.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45918e+03 2.42015e+04 1.80791e+04 1.81389e+02 3.57999e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59733e+04 -2.29568e+03 -2.59110e+05 5.81838e+02 -1.44350e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53848e+04 -8.89649e+04 1.66792e+06 2.96451e+02 4.56814e+02 Constr. rmsd 2.97912e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 46143999 vol min/aver 0.334! load imb.: force 7.5% pme mesh/force 1.076 Step Time 46144000 92288.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35019e+03 2.43735e+04 1.79560e+04 1.76818e+02 3.43251e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60556e+04 -2.60937e+03 -2.59534e+05 6.58858e+02 -1.45140e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55377e+04 -8.96022e+04 1.66808e+06 2.97270e+02 5.37365e+02 Constr. rmsd 3.11569e-06 DD step 46144999 vol min/aver 0.316 load imb.: force 8.7% pme mesh/force 1.121 Step Time 46145000 92290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48068e+03 2.45939e+04 1.78162e+04 1.52833e+02 3.49285e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61002e+04 -2.84702e+03 -2.58183e+05 6.41993e+02 -1.43752e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53714e+04 -8.83804e+04 1.66803e+06 2.96379e+02 1.50434e+02 Constr. rmsd 2.97951e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 46145999 vol min/aver 0.300! load imb.: force 9.6% pme mesh/force 1.085 Step Time 46146000 92292.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51190e+03 2.43315e+04 1.79195e+04 1.54385e+02 3.48651e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61239e+04 -2.57381e+03 -2.58777e+05 6.40073e+02 -1.44184e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54852e+04 -8.86983e+04 1.66797e+06 2.96989e+02 3.86436e+02 Constr. rmsd 3.00692e-06 DD step 46146999 vol min/aver 0.295 load imb.: force 9.7% pme mesh/force 1.106 Step Time 46147000 92294.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57930e+03 2.41909e+04 1.80195e+04 2.06994e+02 3.51349e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58691e+04 -2.74221e+03 -2.59180e+05 6.38778e+02 -1.44904e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50225e+04 -8.98814e+04 1.66807e+06 2.94512e+02 1.22298e+02 Constr. rmsd 2.93431e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 46147999 vol min/aver 0.290! load imb.: force 8.0% pme mesh/force 1.081 Step Time 46148000 92296.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52732e+03 2.44358e+04 1.78450e+04 1.69351e+02 3.37772e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56310e+04 -2.74119e+03 -2.58755e+05 6.25289e+02 -1.44884e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43269e+04 -9.05574e+04 1.66803e+06 2.90789e+02 1.07949e+02 Constr. rmsd 2.99816e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 46148999 vol min/aver 0.300! load imb.: force 9.8% pme mesh/force 1.081 Step Time 46149000 92298.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48199e+03 2.39752e+04 1.79788e+04 1.77887e+02 3.37363e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60154e+04 -1.95918e+03 -2.60105e+05 6.16278e+02 -1.45445e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53099e+04 -9.01353e+04 1.66809e+06 2.96051e+02 1.59029e+02 Constr. rmsd 3.03983e-06 DD step 46149999 vol min/aver 0.302 load imb.: force 8.9% pme mesh/force 1.108 Step Time 46150000 92300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36617e+03 2.40692e+04 1.79033e+04 1.82429e+02 3.43245e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57056e+04 -2.07663e+03 -2.59648e+05 6.03902e+02 -1.45462e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50226e+04 -9.04389e+04 1.66811e+06 2.94513e+02 4.55352e+02 Constr. rmsd 3.05127e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 46150999 vol min/aver 0.293! load imb.: force 11.0% pme mesh/force 1.126 Step Time 46151000 92302.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38335e+03 2.39567e+04 1.79881e+04 1.98267e+02 3.41161e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57823e+04 -2.07604e+03 -2.60667e+05 6.55329e+02 -1.46367e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43819e+04 -9.19851e+04 1.66825e+06 2.91083e+02 -3.35315e+01 Constr. rmsd 2.86841e-06 DD step 46151999 vol min/aver 0.312 load imb.: force 9.2% pme mesh/force 1.067 Step Time 46152000 92304.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41202e+03 2.40913e+04 1.78413e+04 2.26757e+02 3.44483e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61606e+04 -2.27449e+03 -2.60316e+05 6.28335e+02 -1.45785e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47857e+04 -9.09995e+04 1.66830e+06 2.93244e+02 1.28758e+01 Constr. rmsd 2.84254e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 46152999 vol min/aver 0.319! load imb.: force 11.3% pme mesh/force 1.078 Step Time 46153000 92306.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48422e+03 2.44460e+04 1.79643e+04 1.73205e+02 3.36682e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57860e+04 -2.85675e+03 -2.58992e+05 5.90120e+02 -1.45038e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51453e+04 -8.98929e+04 1.66829e+06 2.95169e+02 -2.61936e+02 Constr. rmsd 2.84210e-06 DD step 46153999 vol min/aver 0.322 load imb.: force 9.2% pme mesh/force 1.086 Step Time 46154000 92308.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38832e+03 2.45292e+04 1.80386e+04 1.91964e+02 3.42810e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58698e+04 -2.38406e+03 -2.59001e+05 6.28747e+02 -1.44311e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51957e+04 -8.91148e+04 1.66820e+06 2.95439e+02 -1.46948e+02 Constr. rmsd 3.07394e-06 DD step 46154999 vol min/aver 0.302 load imb.: force 12.3% pme mesh/force 1.058 Step Time 46155000 92310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53300e+03 2.42749e+04 1.78083e+04 1.90332e+02 3.41619e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57902e+04 -2.18668e+03 -2.58602e+05 6.26664e+02 -1.44150e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54317e+04 -8.87180e+04 1.66819e+06 2.96702e+02 -1.54306e+02 Constr. rmsd 3.17475e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 46155999 vol min/aver 0.312! load imb.: force 12.3% pme mesh/force 1.068 Step Time 46156000 92312.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50198e+03 2.40946e+04 1.78227e+04 2.00328e+02 3.50606e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58150e+04 -2.55090e+03 -2.58254e+05 6.29372e+02 -1.44235e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57228e+04 -8.85122e+04 1.66815e+06 2.98260e+02 -1.16645e+02 Constr. rmsd 3.05071e-06 DD step 46156999 vol min/aver 0.321 load imb.: force 14.8% pme mesh/force 1.103 Step Time 46157000 92314.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41722e+03 2.44255e+04 1.78496e+04 1.68709e+02 3.30148e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57250e+04 -2.35764e+03 -2.58323e+05 6.11885e+02 -1.44181e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49625e+04 -8.92185e+04 1.66823e+06 2.94191e+02 1.26854e+02 Constr. rmsd 2.99647e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 46157999 vol min/aver 0.320! load imb.: force 11.0% pme mesh/force 1.076 Step Time 46158000 92316.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58157e+03 2.45841e+04 1.79978e+04 2.01286e+02 3.45418e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57990e+04 -1.56726e+03 -2.59277e+05 6.18385e+02 -1.43608e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57456e+04 -8.78626e+04 1.66827e+06 2.98383e+02 1.40025e+02 Constr. rmsd 3.00195e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 46158999 vol min/aver 0.330! load imb.: force 10.0% pme mesh/force 1.077 Step Time 46159000 92318.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.73155e+03 2.43577e+04 1.79524e+04 1.94266e+02 3.46454e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58426e+04 -2.45097e+03 -2.58233e+05 5.92311e+02 -1.43549e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54425e+04 -8.81065e+04 1.66821e+06 2.96760e+02 -2.70555e+02 Constr. rmsd 2.93615e-06 DD step 46159999 vol min/aver 0.331 load imb.: force 8.6% pme mesh/force 1.113 Step Time 46160000 92320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53699e+03 2.42605e+04 1.81344e+04 1.76317e+02 3.52912e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55868e+04 -2.35609e+03 -2.57963e+05 6.42534e+02 -1.43452e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59368e+04 -8.75152e+04 1.66807e+06 2.99406e+02 1.41525e+02 Constr. rmsd 3.00591e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46160999 vol min/aver 0.349! load imb.: force 10.8% pme mesh/force 1.127 Step Time 46161000 92322.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33979e+03 2.45404e+04 1.77948e+04 2.00244e+02 3.49930e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59508e+04 -2.12342e+03 -2.58052e+05 6.03253e+02 -1.43247e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55151e+04 -8.77315e+04 1.66819e+06 2.97149e+02 2.22017e+02 Constr. rmsd 3.17698e-06 DD step 46161999 vol min/aver 0.326 load imb.: force 13.3% pme mesh/force 1.056 Step Time 46162000 92324.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54773e+03 2.42194e+04 1.78711e+04 2.08808e+02 3.47223e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58024e+04 -1.69366e+03 -2.58633e+05 6.05080e+02 -1.43600e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55240e+04 -8.80764e+04 1.66823e+06 2.97196e+02 7.20552e+01 Constr. rmsd 3.03789e-06 DD step 46162999 vol min/aver 0.351 load imb.: force 7.8% pme mesh/force 1.075 Step Time 46163000 92326.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54122e+03 2.42095e+04 1.79286e+04 1.77225e+02 3.44579e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60556e+04 -2.66242e+03 -2.57912e+05 6.10904e+02 -1.43606e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56209e+04 -8.79851e+04 1.66835e+06 2.97715e+02 -4.45577e+01 Constr. rmsd 3.01928e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46163999 vol min/aver 0.355! load imb.: force 10.9% pme mesh/force 1.057 Step Time 46164000 92328.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67284e+03 2.44781e+04 1.80509e+04 1.92534e+02 3.46962e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56668e+04 -2.40328e+03 -2.57669e+05 6.56918e+02 -1.42885e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57587e+04 -8.71261e+04 1.66834e+06 2.98453e+02 -3.76674e+01 Constr. rmsd 3.02338e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 46164999 vol min/aver 0.334! load imb.: force 9.0% pme mesh/force 1.091 Step Time 46165000 92330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39561e+03 2.46365e+04 1.78815e+04 1.86561e+02 3.29737e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57774e+04 -2.59712e+03 -2.58125e+05 6.24333e+02 -1.43923e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54114e+04 -8.85114e+04 1.66835e+06 2.96594e+02 -7.55945e+02 Constr. rmsd 2.86717e-06 DD step 46165999 vol min/aver 0.341 load imb.: force 11.7% pme mesh/force 1.076 Step Time 46166000 92332.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63090e+03 2.45005e+04 1.80804e+04 1.92553e+02 3.34585e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58872e+04 -2.35057e+03 -2.58232e+05 6.36388e+02 -1.43309e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45474e+04 -8.87613e+04 1.66850e+06 2.91969e+02 -9.13811e+02 Constr. rmsd 2.95817e-06 DD step 46166999 vol min/aver 0.338 load imb.: force 8.6% pme mesh/force 1.075 Step Time 46167000 92334.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40486e+03 2.47540e+04 1.82507e+04 1.96952e+02 3.46788e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60989e+04 -2.79910e+03 -2.58535e+05 6.14693e+02 -1.43547e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58512e+04 -8.76954e+04 1.66878e+06 2.98948e+02 -3.37303e+02 Constr. rmsd 2.98928e-06 DD step 46167999 vol min/aver 0.343 load imb.: force 12.6% pme mesh/force 1.099 Step Time 46168000 92336.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52420e+03 2.43420e+04 1.77005e+04 1.77212e+02 3.40250e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59974e+04 -2.55219e+03 -2.58672e+05 6.26083e+02 -1.44454e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55935e+04 -8.88605e+04 1.66869e+06 2.97568e+02 -1.74109e+02 Constr. rmsd 2.96757e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 46168999 vol min/aver 0.366! load imb.: force 8.9% pme mesh/force 1.065 Step Time 46169000 92338.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32051e+03 2.47208e+04 1.77578e+04 1.94177e+02 3.36989e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59865e+04 -1.98729e+03 -2.59092e+05 6.47621e+02 -1.44082e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56037e+04 -8.84783e+04 1.66865e+06 2.97623e+02 1.65283e+02 Constr. rmsd 3.05453e-06 DD step 46169999 vol min/aver 0.335 load imb.: force 13.9% pme mesh/force 1.083 Step Time 46170000 92340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38747e+03 2.41292e+04 1.79686e+04 1.97427e+02 3.47429e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61990e+04 -2.08652e+03 -2.59451e+05 6.09484e+02 -1.44572e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46057e+04 -8.99660e+04 1.66866e+06 2.92281e+02 -1.69339e+02 Constr. rmsd 2.94372e-06 DD step 46170999 vol min/aver 0.354 load imb.: force 15.6% pme mesh/force 1.087 Step Time 46171000 92342.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28729e+03 2.42293e+04 1.79112e+04 1.43251e+02 3.46325e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58932e+04 -1.63696e+03 -2.60296e+05 6.24692e+02 -1.45381e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49559e+04 -9.04252e+04 1.66865e+06 2.94156e+02 5.98715e+02 Constr. rmsd 2.90899e-06 DD step 46171999 vol min/aver 0.333 load imb.: force 8.8% pme mesh/force 1.095 Step Time 46172000 92344.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43655e+03 2.39287e+04 1.77881e+04 1.82328e+02 3.32291e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58897e+04 -1.73789e+03 -2.59866e+05 5.83316e+02 -1.45472e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48545e+04 -9.06179e+04 1.66868e+06 2.93613e+02 -1.73362e+02 Constr. rmsd 2.95059e-06 DD step 46172999 vol min/aver 0.330 load imb.: force 10.4% pme mesh/force 1.063 Step Time 46173000 92346.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36171e+03 2.41020e+04 1.78274e+04 2.24387e+02 3.34524e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58036e+04 -2.42981e+03 -2.58687e+05 5.84343e+02 -1.44868e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47102e+04 -9.01582e+04 1.66879e+06 2.92841e+02 9.48258e+01 Constr. rmsd 3.03524e-06 DD step 46173999 vol min/aver 0.306 load imb.: force 10.8% pme mesh/force 1.091 Step Time 46174000 92348.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47201e+03 2.42140e+04 1.80104e+04 1.92514e+02 3.34868e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57691e+04 -2.34018e+03 -2.59327e+05 6.14273e+02 -1.45046e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50650e+04 -8.99813e+04 1.66880e+06 2.94740e+02 -1.25881e+02 Constr. rmsd 2.94971e-06 DD step 46174999 vol min/aver 0.303 load imb.: force 11.4% pme mesh/force 1.070 Step Time 46175000 92350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45815e+03 2.40002e+04 1.78972e+04 1.69982e+02 3.31179e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58932e+04 -3.21196e+03 -2.58321e+05 6.59349e+02 -1.45143e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50670e+04 -9.00761e+04 1.66876e+06 2.94750e+02 -5.85549e+02 Constr. rmsd 2.88959e-06 DD step 46175999 vol min/aver 0.300 load imb.: force 10.3% pme mesh/force 1.047 Step Time 46176000 92352.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40705e+03 2.43009e+04 1.79176e+04 1.84221e+02 3.43743e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59903e+04 -2.09516e+03 -2.59960e+05 6.30866e+02 -1.45187e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51827e+04 -9.00039e+04 1.66901e+06 2.95369e+02 2.72118e+02 Constr. rmsd 2.93516e-06 DD step 46176999 vol min/aver 0.304 load imb.: force 12.2% pme mesh/force 1.105 Step Time 46177000 92354.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57812e+03 2.40312e+04 1.79457e+04 1.53842e+02 3.56341e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61420e+04 -2.48650e+03 -2.58367e+05 6.30783e+02 -1.43808e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50181e+04 -8.87898e+04 1.66889e+06 2.94488e+02 2.49721e+02 Constr. rmsd 2.99574e-06 DD step 46177999 vol min/aver 0.335 load imb.: force 10.3% pme mesh/force 1.088 Step Time 46178000 92356.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45901e+03 2.44294e+04 1.80369e+04 2.41337e+02 3.43380e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59588e+04 -2.32268e+03 -2.58724e+05 6.25021e+02 -1.43862e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57825e+04 -8.80797e+04 1.66890e+06 2.98580e+02 9.44377e+01 Constr. rmsd 3.12482e-06 DD step 46178999 vol min/aver 0.323 load imb.: force 9.6% pme mesh/force 1.095 Step Time 46179000 92358.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46177e+03 2.42603e+04 1.78321e+04 1.96849e+02 3.41650e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60108e+04 -1.15948e+03 -2.60435e+05 6.04735e+02 -1.44811e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49102e+04 -8.99009e+04 1.66889e+06 2.93911e+02 4.63147e+02 Constr. rmsd 2.93200e-06 DD step 46179999 vol min/aver 0.325 load imb.: force 16.4% pme mesh/force 1.053 Step Time 46180000 92360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68919e+03 2.41837e+04 1.78459e+04 1.89821e+02 3.40623e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60947e+04 -2.61934e+03 -2.58566e+05 6.33129e+02 -1.44143e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52104e+04 -8.89327e+04 1.66903e+06 2.95518e+02 -6.62849e+02 Constr. rmsd 2.96801e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 46180999 vol min/aver 0.335! load imb.: force 9.1% pme mesh/force 1.072 Step Time 46181000 92362.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68844e+03 2.43513e+04 1.78985e+04 1.86921e+02 3.48680e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61779e+04 -2.25972e+03 -2.58883e+05 6.18515e+02 -1.43734e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55655e+04 -8.81684e+04 1.66909e+06 2.97419e+02 -3.07228e+02 Constr. rmsd 3.05795e-06 DD step 46181999 vol min/aver 0.321 load imb.: force 9.1% pme mesh/force 1.056 Step Time 46182000 92364.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54719e+03 2.43460e+04 1.80435e+04 1.93747e+02 3.41020e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62534e+04 -2.30301e+03 -2.59128e+05 6.19775e+02 -1.44017e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50729e+04 -8.89446e+04 1.66919e+06 2.94782e+02 1.80028e+02 Constr. rmsd 2.87303e-06 DD step 46182999 vol min/aver 0.311 load imb.: force 9.1% pme mesh/force 1.073 Step Time 46183000 92366.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50444e+03 2.41371e+04 1.79711e+04 1.90827e+02 3.60353e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62690e+04 -1.76233e+03 -2.59633e+05 6.63898e+02 -1.44055e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53211e+04 -8.87342e+04 1.66937e+06 2.96110e+02 8.76998e+02 Constr. rmsd 2.92668e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 46183999 vol min/aver 0.308! load imb.: force 13.7% pme mesh/force 1.092 Step Time 46184000 92368.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34967e+03 2.45812e+04 1.80822e+04 2.15706e+02 3.36708e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59024e+04 -1.96929e+03 -2.59226e+05 6.75468e+02 -1.44021e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53827e+04 -8.86386e+04 1.66934e+06 2.96440e+02 -3.08427e+01 Constr. rmsd 3.09793e-06 DD step 46184999 vol min/aver 0.318 load imb.: force 8.1% pme mesh/force 1.070 Step Time 46185000 92370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38911e+03 2.43384e+04 1.80529e+04 2.13326e+02 3.47229e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59781e+04 -2.28620e+03 -2.58222e+05 6.58168e+02 -1.43406e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57687e+04 -8.76368e+04 1.66921e+06 2.98506e+02 2.82623e+02 Constr. rmsd 2.97682e-06 DD step 46185999 vol min/aver 0.308 load imb.: force 17.4% pme mesh/force 1.114 Step Time 46186000 92372.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36126e+03 2.45182e+04 1.79405e+04 1.97580e+02 3.45375e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58098e+04 -2.75609e+03 -2.57366e+05 6.83840e+02 -1.43157e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53525e+04 -8.78050e+04 1.66931e+06 2.96278e+02 3.65606e+01 Constr. rmsd 3.09747e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46186999 vol min/aver 0.321! load imb.: force 9.8% pme mesh/force 1.087 Step Time 46187000 92374.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51714e+03 2.46882e+04 1.79905e+04 2.27495e+02 3.33932e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59021e+04 -2.68892e+03 -2.58104e+05 6.30263e+02 -1.43498e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49349e+04 -8.85627e+04 1.66937e+06 2.94043e+02 -2.40250e+02 Constr. rmsd 3.03943e-06 DD step 46187999 vol min/aver 0.346 load imb.: force 11.2% pme mesh/force 1.061 Step Time 46188000 92376.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46129e+03 2.44157e+04 1.78109e+04 1.71575e+02 3.34740e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58483e+04 -2.27128e+03 -2.58692e+05 6.27797e+02 -1.44281e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55790e+04 -8.87016e+04 1.66940e+06 2.97491e+02 -3.53979e+02 Constr. rmsd 3.16456e-06 DD step 46188999 vol min/aver 0.328 load imb.: force 9.4% pme mesh/force 1.071 Step Time 46189000 92378.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49136e+03 2.43888e+04 1.78774e+04 1.97402e+02 3.34230e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59220e+04 -1.41592e+03 -2.59507e+05 6.16519e+02 -1.44087e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57228e+04 -8.83644e+04 1.66949e+06 2.98260e+02 3.06050e+02 Constr. rmsd 3.04110e-06 DD step 46189999 vol min/aver 0.313 load imb.: force 19.8% pme mesh/force 1.013 Step Time 46190000 92380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53218e+03 2.46562e+04 1.79165e+04 2.01673e+02 3.49102e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62181e+04 -1.95215e+03 -2.58733e+05 6.12540e+02 -1.43057e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46641e+04 -8.83929e+04 1.66948e+06 2.92593e+02 2.34192e+02 Constr. rmsd 2.98912e-06 DD step 46190999 vol min/aver 0.307 load imb.: force 14.2% pme mesh/force 1.055 Step Time 46191000 92382.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42272e+03 2.41791e+04 1.80586e+04 1.82515e+02 3.41046e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63568e+04 -2.33136e+03 -2.59177e+05 6.17535e+02 -1.44281e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46177e+04 -8.96630e+04 1.66950e+06 2.92345e+02 -5.38255e+02 Constr. rmsd 3.07924e-06 DD step 46191999 vol min/aver 0.333 load imb.: force 12.1% pme mesh/force 1.099 Step Time 46192000 92384.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60395e+03 2.41929e+04 1.80034e+04 2.12624e+02 3.55930e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63179e+04 -1.81519e+03 -2.59161e+05 6.09261e+02 -1.43476e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55292e+04 -8.79473e+04 1.66949e+06 2.97224e+02 5.01209e+02 Constr. rmsd 3.08319e-06 DD step 46192999 vol min/aver 0.330 load imb.: force 11.6% pme mesh/force 1.123 Step Time 46193000 92386.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57362e+03 2.42987e+04 1.80567e+04 2.13625e+02 3.54272e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61676e+04 -2.45897e+03 -2.58329e+05 6.07287e+02 -1.43328e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55389e+04 -8.77888e+04 1.66954e+06 2.97276e+02 -7.60532e+01 Constr. rmsd 2.93439e-06 DD step 46193999 vol min/aver 0.343 load imb.: force 12.6% pme mesh/force 1.078 Step Time 46194000 92388.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41318e+03 2.44322e+04 1.79555e+04 1.93152e+02 3.38773e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59719e+04 -1.49083e+03 -2.59427e+05 6.40612e+02 -1.43924e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54342e+04 -8.84894e+04 1.66963e+06 2.96716e+02 2.89919e+02 Constr. rmsd 3.18212e-06 DD step 46194999 vol min/aver 0.321 load imb.: force 9.8% pme mesh/force 1.162 Step Time 46195000 92390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61685e+03 2.44276e+04 1.79737e+04 1.61351e+02 3.36168e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61433e+04 -1.55692e+03 -2.59982e+05 6.19976e+02 -1.44234e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53572e+04 -8.88772e+04 1.66959e+06 2.96303e+02 2.69665e+02 Constr. rmsd 2.98158e-06 DD step 46195999 vol min/aver 0.309 load imb.: force 12.3% pme mesh/force 1.141 Step Time 46196000 92392.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45218e+03 2.42711e+04 1.78614e+04 1.79055e+02 3.48792e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61208e+04 -2.39134e+03 -2.58924e+05 6.10554e+02 -1.44332e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56098e+04 -8.87220e+04 1.66962e+06 2.97656e+02 -4.29407e+01 Constr. rmsd 3.07061e-06 DD step 46196999 vol min/aver 0.326 load imb.: force 11.1% pme mesh/force 1.076 Step Time 46197000 92394.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42958e+03 2.42809e+04 1.80270e+04 1.87027e+02 3.55722e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60573e+04 -1.75170e+03 -2.58810e+05 6.27069e+02 -1.43396e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52714e+04 -8.81243e+04 1.66961e+06 2.95844e+02 5.34257e+02 Constr. rmsd 3.03563e-06 DD step 46197999 vol min/aver 0.324 load imb.: force 10.6% pme mesh/force 1.099 Step Time 46198000 92396.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53794e+03 2.45139e+04 1.80804e+04 1.73603e+02 3.42304e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60771e+04 -2.13244e+03 -2.59341e+05 6.22453e+02 -1.44045e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59619e+04 -8.80834e+04 1.66972e+06 2.99540e+02 -7.93442e+01 Constr. rmsd 3.03201e-06 DD step 46198999 vol min/aver 0.315 load imb.: force 9.4% pme mesh/force 1.122 Step Time 46199000 92398.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51201e+03 2.44106e+04 1.80615e+04 2.04722e+02 3.47465e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61011e+04 -2.01245e+03 -2.59357e+05 6.21279e+02 -1.43983e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54321e+04 -8.85509e+04 1.66979e+06 2.96705e+02 -3.39259e+02 Constr. rmsd 2.91078e-06 DD step 46199999 vol min/aver 0.318 load imb.: force 10.2% pme mesh/force 1.103 Step Time 46200000 92400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49046e+03 2.38732e+04 1.79976e+04 2.01097e+02 3.43042e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66424e+04 -2.77165e+03 -2.59229e+05 6.15406e+02 -1.44750e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52093e+04 -8.95408e+04 1.66982e+06 2.95512e+02 4.26425e+01 Constr. rmsd 2.91069e-06 DD step 46200999 vol min/aver 0.338 load imb.: force 12.2% pme mesh/force 1.098 Step Time 46201000 92402.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53059e+03 2.44898e+04 1.78726e+04 1.83093e+02 3.37554e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61363e+04 -2.51927e+03 -2.59039e+05 6.33348e+02 -1.44337e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51524e+04 -8.91849e+04 1.66990e+06 2.95207e+02 -7.06940e+02 Constr. rmsd 2.89962e-06 DD step 46201999 vol min/aver 0.342 load imb.: force 12.5% pme mesh/force 1.136 Step Time 46202000 92404.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51485e+03 2.41552e+04 1.81804e+04 1.77443e+02 3.49911e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62292e+04 -2.58607e+03 -2.58800e+05 6.47862e+02 -1.43983e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51909e+04 -8.87916e+04 1.67002e+06 2.95414e+02 -3.00674e+02 Constr. rmsd 3.06053e-06 DD step 46202999 vol min/aver 0.341 load imb.: force 9.8% pme mesh/force 1.070 Step Time 46203000 92406.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49321e+03 2.42419e+04 1.79793e+04 1.66355e+02 3.45963e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61234e+04 -2.38800e+03 -2.59192e+05 6.37989e+02 -1.44478e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49323e+04 -8.95454e+04 1.67038e+06 2.94029e+02 2.95229e+01 Constr. rmsd 3.19240e-06 DD step 46203999 vol min/aver 0.313 load imb.: force 10.7% pme mesh/force 1.125 Step Time 46204000 92408.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43037e+03 2.41787e+04 1.78924e+04 1.93020e+02 3.37045e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63570e+04 -1.53331e+03 -2.59563e+05 6.14493e+02 -1.44060e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56523e+04 -8.84076e+04 1.67028e+06 2.97883e+02 2.19280e+02 Constr. rmsd 3.04841e-06 DD step 46204999 vol min/aver 0.320 load imb.: force 11.0% pme mesh/force 1.113 Step Time 46205000 92410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66229e+03 2.42453e+04 1.77856e+04 1.92741e+02 3.45422e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62372e+04 -2.58981e+03 -2.58588e+05 6.38466e+02 -1.43962e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55368e+04 -8.84252e+04 1.67017e+06 2.97265e+02 -3.07395e+02 Constr. rmsd 3.09430e-06 DD step 46205999 vol min/aver 0.344 load imb.: force 13.6% pme mesh/force 1.071 Step Time 46206000 92412.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62953e+03 2.40449e+04 1.77322e+04 1.77919e+02 3.46271e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61381e+04 -2.46061e+03 -2.59384e+05 6.32400e+02 -1.45026e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51911e+04 -8.98353e+04 1.67026e+06 2.95415e+02 -9.62969e+01 Constr. rmsd 2.89263e-06 DD step 46206999 vol min/aver 0.326 load imb.: force 11.7% pme mesh/force 1.104 Step Time 46207000 92414.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56906e+03 2.40336e+04 1.78383e+04 1.60571e+02 3.45655e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62135e+04 -2.42234e+03 -2.59410e+05 6.39927e+02 -1.44921e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52084e+04 -8.97126e+04 1.67028e+06 2.95507e+02 -3.99152e+02 Constr. rmsd 2.98093e-06 DD step 46207999 vol min/aver 0.304 load imb.: force 28.0% pme mesh/force 1.013 Step Time 46208000 92416.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40251e+03 2.39461e+04 1.77556e+04 2.23336e+02 3.45503e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63800e+04 -2.23476e+03 -2.60243e+05 6.83352e+02 -1.45632e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43470e+04 -9.12845e+04 1.67040e+06 2.90896e+02 1.09566e+02 Constr. rmsd 2.95710e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46208999 vol min/aver 0.325! load imb.: force 11.1% pme mesh/force 1.041 Step Time 46209000 92418.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46391e+03 2.41045e+04 1.77741e+04 2.11214e+02 3.50036e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62513e+04 -2.16363e+03 -2.60184e+05 6.32461e+02 -1.45410e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50834e+04 -9.03265e+04 1.67040e+06 2.94838e+02 3.74883e+02 Constr. rmsd 2.92167e-06 DD step 46209999 vol min/aver 0.331 load imb.: force 9.1% pme mesh/force 1.090 Step Time 46210000 92420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53061e+03 2.39415e+04 1.78047e+04 2.25188e+02 3.35319e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63083e+04 -1.98566e+03 -2.59778e+05 6.35768e+02 -1.44964e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59574e+04 -8.90066e+04 1.67040e+06 2.99516e+02 -2.98316e+01 Constr. rmsd 3.08804e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 46210999 vol min/aver 0.332! load imb.: force 10.1% pme mesh/force 1.049 Step Time 46211000 92422.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59019e+03 2.40065e+04 1.77643e+04 1.76167e+02 3.42064e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63548e+04 -2.55219e+03 -2.59705e+05 5.62084e+02 -1.45383e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48523e+04 -9.05305e+04 1.67054e+06 2.93601e+02 -5.06789e+02 Constr. rmsd 3.01915e-06 DD step 46211999 vol min/aver 0.325 load imb.: force 8.8% pme mesh/force 1.125 Step Time 46212000 92424.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49263e+03 2.40566e+04 1.76941e+04 1.81882e+02 3.40431e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63957e+04 -2.55589e+03 -2.59288e+05 6.63019e+02 -1.44956e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51988e+04 -8.97573e+04 1.67052e+06 2.95456e+02 -3.00791e+02 Constr. rmsd 3.01739e-06 DD step 46212999 vol min/aver 0.327 load imb.: force 8.5% pme mesh/force 1.125 Step Time 46213000 92426.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43004e+03 2.43786e+04 1.77500e+04 1.42495e+02 3.33349e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62544e+04 -2.03033e+03 -2.59823e+05 5.66672e+02 -1.44998e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47184e+04 -9.02795e+04 1.67064e+06 2.92884e+02 4.07864e+02 Constr. rmsd 3.00370e-06 DD step 46213999 vol min/aver 0.334 load imb.: force 10.6% pme mesh/force 1.112 Step Time 46214000 92428.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46645e+03 2.40736e+04 1.78700e+04 1.63587e+02 3.43550e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62449e+04 -2.10708e+03 -2.60223e+05 5.88662e+02 -1.45487e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55187e+04 -8.99685e+04 1.67079e+06 2.97168e+02 3.92100e+02 Constr. rmsd 3.02844e-06 DD step 46214999 vol min/aver 0.339 load imb.: force 9.1% pme mesh/force 1.122 Step Time 46215000 92430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45422e+03 2.43111e+04 1.77991e+04 2.03654e+02 3.34167e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59987e+04 -2.05745e+03 -2.60096e+05 6.19710e+02 -1.45426e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45873e+04 -9.08385e+04 1.67081e+06 2.92182e+02 3.41355e+02 Constr. rmsd 2.93144e-06 DD step 46215999 vol min/aver 0.345 load imb.: force 9.5% pme mesh/force 1.096 Step Time 46216000 92432.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34839e+03 2.43266e+04 1.77808e+04 1.51770e+02 3.40492e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60085e+04 -2.41790e+03 -2.59587e+05 6.31264e+02 -1.45353e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47249e+04 -9.06277e+04 1.67085e+06 2.92919e+02 4.45807e+02 Constr. rmsd 2.97149e-06 DD step 46216999 vol min/aver 0.347 load imb.: force 11.1% pme mesh/force 1.136 Step Time 46217000 92434.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44854e+03 2.42249e+04 1.78716e+04 2.29417e+02 3.46864e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61636e+04 -2.11644e+03 -2.60262e+05 6.22957e+02 -1.45349e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49039e+04 -9.04450e+04 1.67076e+06 2.93877e+02 5.91510e+02 Constr. rmsd 2.92899e-06 DD step 46217999 vol min/aver 0.337 load imb.: force 13.3% pme mesh/force 1.087 Step Time 46218000 92436.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46086e+03 2.37803e+04 1.79726e+04 1.77938e+02 3.52469e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62164e+04 -1.99641e+03 -2.60292e+05 6.14820e+02 -1.45541e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54568e+04 -9.00845e+04 1.67072e+06 2.96836e+02 1.18131e+01 Constr. rmsd 2.98464e-06 DD step 46218999 vol min/aver 0.337 load imb.: force 9.5% pme mesh/force 1.108 Step Time 46219000 92438.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47154e+03 2.46136e+04 1.77985e+04 2.08445e+02 3.39313e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60496e+04 -1.86173e+03 -2.59920e+05 6.14916e+02 -1.44632e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52151e+04 -8.94169e+04 1.67073e+06 2.95543e+02 -1.52529e+02 Constr. rmsd 2.99067e-06 DD step 46219999 vol min/aver 0.347 load imb.: force 8.1% pme mesh/force 1.120 Step Time 46220000 92440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47952e+03 2.41964e+04 1.78703e+04 1.64626e+02 3.45219e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62608e+04 -2.56954e+03 -2.58706e+05 6.32341e+02 -1.44220e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58194e+04 -8.84004e+04 1.67070e+06 2.98777e+02 2.27492e+02 Constr. rmsd 3.00613e-06 DD step 46220999 vol min/aver 0.351 load imb.: force 11.6% pme mesh/force 1.132 Step Time 46221000 92442.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51208e+03 2.44152e+04 1.79090e+04 1.97836e+02 3.45191e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59283e+04 -2.00190e+03 -2.59326e+05 6.14901e+02 -1.44299e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54215e+04 -8.88774e+04 1.67062e+06 2.96648e+02 1.53082e+01 Constr. rmsd 3.13026e-06 DD step 46221999 vol min/aver 0.343 load imb.: force 8.6% pme mesh/force 1.127 Step Time 46222000 92444.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46542e+03 2.45941e+04 1.78334e+04 1.81483e+02 3.40250e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59297e+04 -2.40422e+03 -2.59154e+05 6.19104e+02 -1.44533e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52982e+04 -8.92346e+04 1.67074e+06 2.95988e+02 -1.87413e+02 Constr. rmsd 2.87779e-06 DD step 46222999 vol min/aver 0.347 load imb.: force 10.9% pme mesh/force 1.100 Step Time 46223000 92446.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30998e+03 2.45852e+04 1.78934e+04 1.48114e+02 3.33999e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59934e+04 -2.26831e+03 -2.59103e+05 6.15580e+02 -1.44486e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50418e+04 -8.94441e+04 1.67091e+06 2.94615e+02 -4.84252e+00 Constr. rmsd 2.94057e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46223999 vol min/aver 0.333! load imb.: force 9.5% pme mesh/force 1.132 Step Time 46224000 92448.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56012e+03 2.40047e+04 1.79194e+04 1.74796e+02 3.35880e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58808e+04 -1.70644e+03 -2.59496e+05 6.44590e+02 -1.44659e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55958e+04 -8.90633e+04 1.67087e+06 2.97581e+02 2.46453e+01 Constr. rmsd 2.97566e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 46224999 vol min/aver 0.335! load imb.: force 9.4% pme mesh/force 1.111 Step Time 46225000 92450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38662e+03 2.41394e+04 1.79297e+04 2.20176e+02 3.32581e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56746e+04 -2.04146e+03 -2.59603e+05 6.37368e+02 -1.45331e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50745e+04 -9.02563e+04 1.67086e+06 2.94790e+02 3.17781e+02 Constr. rmsd 2.97951e-06 DD step 46225999 vol min/aver 0.335 load imb.: force 9.3% pme mesh/force 1.094 Step Time 46226000 92452.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24837e+03 2.43896e+04 1.80948e+04 1.52777e+02 3.42751e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56794e+04 -1.70974e+03 -2.59504e+05 6.75325e+02 -1.44546e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49391e+04 -8.96065e+04 1.67092e+06 2.94066e+02 3.16286e+02 Constr. rmsd 3.00121e-06 DD step 46226999 vol min/aver 0.326 load imb.: force 10.3% pme mesh/force 1.052 Step Time 46227000 92454.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46976e+03 2.45553e+04 1.79503e+04 1.95982e+02 3.41676e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59185e+04 -2.79854e+03 -2.58730e+05 6.12090e+02 -1.44410e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52457e+04 -8.91646e+04 1.67105e+06 2.95707e+02 1.85506e+02 Constr. rmsd 3.00226e-06 DD step 46227999 vol min/aver 0.333 load imb.: force 10.6% pme mesh/force 1.117 Step Time 46228000 92456.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31635e+03 2.40196e+04 1.79255e+04 1.86093e+02 3.37634e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59962e+04 -2.41857e+03 -2.59020e+05 6.58948e+02 -1.44959e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55046e+04 -8.94548e+04 1.67099e+06 2.97093e+02 -1.96651e+02 Constr. rmsd 2.98343e-06 DD step 46228999 vol min/aver 0.322 load imb.: force 11.4% pme mesh/force 1.104 Step Time 46229000 92458.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50030e+03 2.40080e+04 1.80203e+04 2.07007e+02 3.44116e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58022e+04 -2.03558e+03 -2.58557e+05 6.45852e+02 -1.43968e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62998e+04 -8.76684e+04 1.67099e+06 3.01349e+02 4.17686e+02 Constr. rmsd 3.15010e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46229999 vol min/aver 0.341! load imb.: force 12.2% pme mesh/force 1.068 Step Time 46230000 92460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53426e+03 2.44327e+04 1.79722e+04 1.68264e+02 3.43276e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60546e+04 -2.75625e+03 -2.57571e+05 6.16767e+02 -1.43116e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55488e+04 -8.75673e+04 1.67107e+06 2.97329e+02 -4.69057e+02 Constr. rmsd 3.08117e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46230999 vol min/aver 0.355! load imb.: force 9.9% pme mesh/force 1.094 Step Time 46231000 92462.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51660e+03 2.41338e+04 1.79438e+04 1.88341e+02 3.49749e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61954e+04 -2.30482e+03 -2.58776e+05 6.36382e+02 -1.43969e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59119e+04 -8.80570e+04 1.67115e+06 2.99273e+02 3.19941e+02 Constr. rmsd 2.97808e-06 DD step 46231999 vol min/aver 0.339 load imb.: force 12.2% pme mesh/force 1.127 Step Time 46232000 92464.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51705e+03 2.43488e+04 1.80586e+04 1.63080e+02 3.41393e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59926e+04 -1.68760e+03 -2.59140e+05 6.64899e+02 -1.43668e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49856e+04 -8.86829e+04 1.67118e+06 2.94315e+02 3.03072e+02 Constr. rmsd 2.96625e-06 DD step 46232999 vol min/aver 0.344 load imb.: force 8.9% pme mesh/force 1.119 Step Time 46233000 92466.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60935e+03 2.44715e+04 1.79990e+04 1.69914e+02 3.42026e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62339e+04 -2.68371e+03 -2.57862e+05 6.22477e+02 -1.43019e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50870e+04 -8.79320e+04 1.67114e+06 2.94857e+02 -7.87221e+01 Constr. rmsd 2.93107e-06 DD step 46233999 vol min/aver 0.351 load imb.: force 12.7% pme mesh/force 1.057 Step Time 46234000 92468.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54137e+03 2.41601e+04 1.79584e+04 2.00807e+02 3.40184e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60227e+04 -2.60954e+03 -2.58444e+05 6.33841e+02 -1.44134e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56249e+04 -8.85096e+04 1.67119e+06 2.97736e+02 -3.95038e+02 Constr. rmsd 2.95992e-06 DD step 46234999 vol min/aver 0.355 load imb.: force 9.8% pme mesh/force 1.107 Step Time 46235000 92470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42453e+03 2.45741e+04 1.78685e+04 2.07901e+02 3.35024e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59574e+04 -2.32360e+03 -2.59117e+05 6.77257e+02 -1.44381e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58693e+04 -8.85113e+04 1.67121e+06 2.99045e+02 -2.26838e+02 Constr. rmsd 3.02674e-06 DD step 46235999 vol min/aver 0.364 load imb.: force 12.2% pme mesh/force 1.097 Step Time 46236000 92472.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54886e+03 2.48054e+04 1.78789e+04 1.69477e+02 3.48613e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60486e+04 -2.09545e+03 -2.59116e+05 5.99031e+02 -1.43675e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53497e+04 -8.83250e+04 1.67118e+06 2.96263e+02 9.89039e+01 Constr. rmsd 2.89447e-06 DD step 46236999 vol min/aver 0.346 load imb.: force 10.2% pme mesh/force 1.092 Step Time 46237000 92474.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63133e+03 2.41124e+04 1.79460e+04 1.52442e+02 3.46958e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60160e+04 -2.04302e+03 -2.58495e+05 6.55047e+02 -1.43555e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57296e+04 -8.78251e+04 1.67126e+06 2.98297e+02 4.14321e+02 Constr. rmsd 3.08022e-06 DD step 46237999 vol min/aver 0.336 load imb.: force 10.1% pme mesh/force 1.057 Step Time 46238000 92476.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51824e+03 2.40965e+04 1.81874e+04 1.79854e+02 3.36172e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59862e+04 -2.91628e+03 -2.58216e+05 6.31722e+02 -1.44171e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53978e+04 -8.87730e+04 1.67145e+06 2.96521e+02 -1.54822e+01 Constr. rmsd 3.06274e-06 DD step 46238999 vol min/aver 0.337 load imb.: force 10.5% pme mesh/force 1.084 Step Time 46239000 92478.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51930e+03 2.44363e+04 1.81847e+04 1.69732e+02 3.38140e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58232e+04 -2.17548e+03 -2.59334e+05 6.37040e+02 -1.44358e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50699e+04 -8.92878e+04 1.67146e+06 2.94766e+02 1.05515e+02 Constr. rmsd 2.97328e-06 DD step 46239999 vol min/aver 0.319 load imb.: force 13.4% pme mesh/force 1.089 Step Time 46240000 92480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54802e+03 2.42669e+04 1.79138e+04 1.75581e+02 3.41408e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59786e+04 -2.06755e+03 -2.59920e+05 6.14387e+02 -1.45076e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46401e+04 -9.04356e+04 1.67160e+06 2.92465e+02 7.05686e+01 Constr. rmsd 2.87007e-06 DD step 46240999 vol min/aver 0.301 load imb.: force 10.6% pme mesh/force 1.099 Step Time 46241000 92482.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44908e+03 2.41879e+04 1.80484e+04 1.34148e+02 3.48886e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58653e+04 -1.64200e+03 -2.59955e+05 6.15192e+02 -1.44809e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50376e+04 -8.97709e+04 1.67156e+06 2.94593e+02 6.90937e+02 Constr. rmsd 2.94984e-06 DD step 46241999 vol min/aver 0.333 load imb.: force 9.9% pme mesh/force 1.095 Step Time 46242000 92484.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64235e+03 2.43584e+04 1.78823e+04 1.62902e+02 3.47058e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60684e+04 -2.84798e+03 -2.58626e+05 6.13506e+02 -1.44275e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49823e+04 -8.92928e+04 1.67158e+06 2.94297e+02 -8.77561e+01 Constr. rmsd 2.89169e-06 DD step 46242999 vol min/aver 0.343 load imb.: force 12.2% pme mesh/force 1.080 Step Time 46243000 92486.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55363e+03 2.47738e+04 1.80242e+04 1.74396e+02 3.44766e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58049e+04 -2.75947e+03 -2.58256e+05 6.33100e+02 -1.43604e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56815e+04 -8.79226e+04 1.67159e+06 2.98039e+02 -2.49807e+02 Constr. rmsd 2.97595e-06 DD step 46243999 vol min/aver 0.371 load imb.: force 11.2% pme mesh/force 1.114 Step Time 46244000 92488.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69242e+03 2.42582e+04 1.79479e+04 1.66998e+02 3.52701e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60497e+04 -1.76929e+03 -2.59845e+05 6.26979e+02 -1.44346e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58327e+04 -8.85128e+04 1.67170e+06 2.98849e+02 4.99143e+02 Constr. rmsd 2.93838e-06 DD step 46244999 vol min/aver 0.352 load imb.: force 11.4% pme mesh/force 1.079 Step Time 46245000 92490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40343e+03 2.41983e+04 1.81296e+04 1.90534e+02 3.62838e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62261e+04 -2.24319e+03 -2.59235e+05 6.48733e+02 -1.44053e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53394e+04 -8.87133e+04 1.67168e+06 2.96208e+02 3.84331e+02 Constr. rmsd 2.95492e-06 DD step 46245999 vol min/aver 0.350 load imb.: force 10.0% pme mesh/force 1.111 Step Time 46246000 92492.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46937e+03 2.43079e+04 1.80931e+04 1.52025e+02 3.59036e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59229e+04 -1.91949e+03 -2.58960e+05 6.12092e+02 -1.43732e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54440e+04 -8.82880e+04 1.67175e+06 2.96768e+02 3.44032e+02 Constr. rmsd 2.87137e-06 DD step 46246999 vol min/aver 0.363 load imb.: force 9.1% pme mesh/force 1.069 Step Time 46247000 92494.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62812e+03 2.43630e+04 1.80790e+04 1.92452e+02 3.53239e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57820e+04 -2.80433e+03 -2.58679e+05 6.26968e+02 -1.44279e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50572e+04 -8.92221e+04 1.67174e+06 2.94698e+02 -1.73953e+02 Constr. rmsd 2.95772e-06 DD step 46247999 vol min/aver 0.361 load imb.: force 12.1% pme mesh/force 1.073 Step Time 46248000 92496.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39675e+03 2.40860e+04 1.81074e+04 1.58183e+02 3.49507e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60093e+04 -1.93939e+03 -2.59751e+05 6.41870e+02 -1.44796e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50191e+04 -8.97768e+04 1.67173e+06 2.94494e+02 3.61170e+02 Constr. rmsd 2.88907e-06 DD step 46248999 vol min/aver 0.346 load imb.: force 10.4% pme mesh/force 1.077 Step Time 46249000 92498.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35000e+03 2.42898e+04 1.80482e+04 1.72195e+02 3.49436e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59102e+04 -1.67755e+03 -2.59497e+05 6.49303e+02 -1.44261e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53705e+04 -8.88904e+04 1.67163e+06 2.96375e+02 3.10787e+02 Constr. rmsd 2.91703e-06 DD step 46249999 vol min/aver 0.348 load imb.: force 9.3% pme mesh/force 1.124 Step Time 46250000 92500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24317e+03 2.39891e+04 1.81956e+04 1.87851e+02 3.39410e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59161e+04 -2.03858e+03 -2.58919e+05 6.19512e+02 -1.44412e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54850e+04 -8.89274e+04 1.67163e+06 2.96988e+02 7.57603e+01 Constr. rmsd 2.98612e-06 DD step 46250999 vol min/aver 0.333 load imb.: force 10.3% pme mesh/force 1.093 Step Time 46251000 92502.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43789e+03 2.45121e+04 1.80806e+04 2.14394e+02 3.38750e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58221e+04 -1.52728e+03 -2.59563e+05 6.43245e+02 -1.43993e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50961e+04 -8.88968e+04 1.67169e+06 2.94906e+02 1.97715e+02 Constr. rmsd 3.01882e-06 DD step 46251999 vol min/aver 0.340 load imb.: force 10.6% pme mesh/force 1.086 Step Time 46252000 92504.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30912e+03 2.50056e+04 1.81144e+04 1.60124e+02 3.41556e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59545e+04 -1.80096e+03 -2.59440e+05 6.49814e+02 -1.43632e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54459e+04 -8.81856e+04 1.67171e+06 2.96778e+02 8.90972e+01 Constr. rmsd 2.99996e-06 DD step 46252999 vol min/aver 0.350 load imb.: force 9.9% pme mesh/force 1.082 Step Time 46253000 92506.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32574e+03 2.41687e+04 1.79802e+04 1.45473e+02 3.45151e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58660e+04 -1.51493e+03 -2.59107e+05 6.45678e+02 -1.44039e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57643e+04 -8.82746e+04 1.67156e+06 2.98483e+02 2.11696e+02 Constr. rmsd 3.03944e-06 DD step 46253999 vol min/aver 0.318 load imb.: force 9.5% pme mesh/force 1.132 Step Time 46254000 92508.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35871e+03 2.38592e+04 1.80092e+04 2.04043e+02 3.47356e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57214e+04 -1.95036e+03 -2.58961e+05 6.05431e+02 -1.44680e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51673e+04 -8.95122e+04 1.67154e+06 2.95287e+02 3.29117e+02 Constr. rmsd 2.90309e-06 DD step 46254999 vol min/aver 0.322 load imb.: force 8.8% pme mesh/force 1.116 Step Time 46255000 92510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52658e+03 2.41993e+04 1.81391e+04 1.80133e+02 3.44674e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56133e+04 -2.07762e+03 -2.59023e+05 6.31570e+02 -1.44364e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46481e+04 -8.97155e+04 1.67160e+06 2.92508e+02 -5.40345e+01 Constr. rmsd 2.80092e-06 DD step 46255999 vol min/aver 0.336 load imb.: force 11.0% pme mesh/force 1.114 Step Time 46256000 92512.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61823e+03 2.41178e+04 1.81208e+04 1.86651e+02 3.39822e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58294e+04 -2.15615e+03 -2.58144e+05 6.40302e+02 -1.43389e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.40237e+04 -8.93649e+04 1.67180e+06 2.89166e+02 -7.23354e+02 Constr. rmsd 2.97379e-06 DD step 46256999 vol min/aver 0.319 load imb.: force 10.4% pme mesh/force 1.100 Step Time 46257000 92514.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56980e+03 2.43841e+04 1.77949e+04 1.80234e+02 3.42474e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59262e+04 -2.18428e+03 -2.58579e+05 6.51424e+02 -1.43832e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54699e+04 -8.83620e+04 1.67206e+06 2.96907e+02 -1.16702e+02 Constr. rmsd 2.86450e-06 DD step 46257999 vol min/aver 0.330 load imb.: force 14.2% pme mesh/force 1.076 Step Time 46258000 92516.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45087e+03 2.45871e+04 1.80048e+04 2.32615e+02 3.32604e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54922e+04 -2.28672e+03 -2.57530e+05 6.38209e+02 -1.43084e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57796e+04 -8.73048e+04 1.67205e+06 2.98565e+02 2.61722e+02 Constr. rmsd 3.02066e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 46258999 vol min/aver 0.327! load imb.: force 12.3% pme mesh/force 1.089 Step Time 46259000 92518.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52631e+03 2.39531e+04 1.79814e+04 1.95054e+02 3.36493e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59135e+04 -1.59797e+03 -2.59893e+05 6.09635e+02 -1.44947e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53467e+04 -8.96005e+04 1.67222e+06 2.96248e+02 1.07877e+02 Constr. rmsd 2.96925e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 46259999 vol min/aver 0.346! load imb.: force 10.5% pme mesh/force 1.103 Step Time 46260000 92520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32553e+03 2.40411e+04 1.78834e+04 1.93421e+02 3.44632e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59527e+04 -2.33261e+03 -2.59205e+05 6.07712e+02 -1.45087e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53484e+04 -8.97389e+04 1.67228e+06 2.96257e+02 4.93714e+02 Constr. rmsd 3.10293e-06 Writing checkpoint, step 46260200 at Thu Mar 9 20:35:43 2023 DD step 46260999 vol min/aver 0.360 load imb.: force 8.9% pme mesh/force 1.108 Step Time 46261000 92522.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53935e+03 2.42115e+04 1.79049e+04 2.03557e+02 3.40589e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60246e+04 -2.11013e+03 -2.59678e+05 5.89048e+02 -1.44909e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53781e+04 -8.95313e+04 1.67227e+06 2.96415e+02 7.07345e+01 Constr. rmsd 3.05540e-06 DD step 46261999 vol min/aver 0.354 load imb.: force 10.9% pme mesh/force 1.111 Step Time 46262000 92524.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56747e+03 2.45417e+04 1.79024e+04 2.04765e+02 3.32036e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59786e+04 -2.42779e+03 -2.58994e+05 6.12839e+02 -1.44293e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47230e+04 -8.95704e+04 1.67244e+06 2.92909e+02 -2.23396e+02 Constr. rmsd 2.88084e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 46262999 vol min/aver 0.352! load imb.: force 11.5% pme mesh/force 1.089 Step Time 46263000 92526.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55252e+03 2.43587e+04 1.77521e+04 1.77699e+02 3.35550e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60317e+04 -2.32481e+03 -2.58841e+05 6.38710e+02 -1.44299e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51121e+04 -8.91864e+04 1.67238e+06 2.94992e+02 2.90817e+02 Constr. rmsd 3.11171e-06 DD step 46263999 vol min/aver 0.345 load imb.: force 10.0% pme mesh/force 1.093 Step Time 46264000 92528.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59880e+03 2.48277e+04 1.79579e+04 1.65689e+02 3.37124e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58847e+04 -2.28417e+03 -2.58944e+05 6.28546e+02 -1.43794e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56689e+04 -8.81249e+04 1.67237e+06 2.97972e+02 3.12819e+01 Constr. rmsd 2.95610e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 46264999 vol min/aver 0.346! load imb.: force 9.5% pme mesh/force 1.076 Step Time 46265000 92530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57067e+03 2.43977e+04 1.80868e+04 1.83301e+02 3.43829e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58555e+04 -2.20602e+03 -2.58306e+05 6.45632e+02 -1.43334e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54171e+04 -8.79168e+04 1.67237e+06 2.96624e+02 1.98000e+02 Constr. rmsd 3.03067e-06 DD step 46265999 vol min/aver 0.355 load imb.: force 9.8% pme mesh/force 1.126 Step Time 46266000 92532.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52013e+03 2.46396e+04 1.79352e+04 1.55767e+02 3.46680e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61717e+04 -2.35077e+03 -2.58292e+05 6.31297e+02 -1.43123e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51669e+04 -8.79556e+04 1.67234e+06 2.95285e+02 -2.09457e+01 Constr. rmsd 3.09738e-06 DD step 46266999 vol min/aver 0.354 load imb.: force 11.8% pme mesh/force 1.101 Step Time 46267000 92534.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37053e+03 2.44217e+04 1.78877e+04 2.28811e+02 3.48249e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58904e+04 -2.48232e+03 -2.58617e+05 6.22579e+02 -1.44195e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50069e+04 -8.91879e+04 1.67245e+06 2.94429e+02 1.92977e+01 Constr. rmsd 2.98454e-06 DD step 46267999 vol min/aver 0.361 load imb.: force 8.9% pme mesh/force 1.062 Step Time 46268000 92536.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54420e+03 2.43246e+04 1.79734e+04 1.76534e+02 3.43935e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61046e+04 -1.94671e+03 -2.59694e+05 6.17258e+02 -1.44461e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53104e+04 -8.91507e+04 1.67252e+06 2.96053e+02 2.68905e+02 Constr. rmsd 2.90774e-06 DD step 46268999 vol min/aver 0.351 load imb.: force 9.9% pme mesh/force 1.100 Step Time 46269000 92538.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47271e+03 2.44639e+04 1.81409e+04 1.62720e+02 3.32730e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57314e+04 -3.10558e+03 -2.57229e+05 6.43505e+02 -1.43392e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56419e+04 -8.77505e+04 1.67265e+06 2.97827e+02 -3.75434e+02 Constr. rmsd 2.90928e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 46269999 vol min/aver 0.355! load imb.: force 10.3% pme mesh/force 1.094 Step Time 46270000 92540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43385e+03 2.43728e+04 1.77520e+04 2.05861e+02 3.47446e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59889e+04 -1.22241e+03 -2.59642e+05 6.25497e+02 -1.44011e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60231e+04 -8.79878e+04 1.67273e+06 2.99868e+02 4.30092e+02 Constr. rmsd 3.10724e-06 DD step 46270999 vol min/aver 0.351 load imb.: force 11.3% pme mesh/force 1.060 Step Time 46271000 92542.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58531e+03 2.44345e+04 1.80000e+04 1.60054e+02 3.46893e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60816e+04 -1.99781e+03 -2.59194e+05 6.42988e+02 -1.43819e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48787e+04 -8.89400e+04 1.67272e+06 2.93742e+02 -1.18143e+02 Constr. rmsd 3.02277e-06 DD step 46271999 vol min/aver 0.333 load imb.: force 13.2% pme mesh/force 1.040 Step Time 46272000 92544.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45813e+03 2.42982e+04 1.78469e+04 1.29955e+02 3.38378e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58847e+04 -2.59279e+03 -2.58407e+05 6.51445e+02 -1.44346e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48472e+04 -8.94992e+04 1.67276e+06 2.93574e+02 -5.29827e+02 Constr. rmsd 2.93019e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 46272999 vol min/aver 0.339! load imb.: force 10.7% pme mesh/force 1.085 Step Time 46273000 92546.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44997e+03 2.42494e+04 1.79647e+04 1.81652e+02 3.39937e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57978e+04 -2.25199e+03 -2.59040e+05 6.23343e+02 -1.44626e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63332e+04 -8.82928e+04 1.67284e+06 3.01528e+02 2.18431e+02 Constr. rmsd 3.17583e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 46273999 vol min/aver 0.363! load imb.: force 10.9% pme mesh/force 1.074 Step Time 46274000 92548.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53566e+03 2.41992e+04 1.77463e+04 2.23306e+02 3.46625e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59127e+04 -2.80568e+03 -2.58232e+05 6.21336e+02 -1.44333e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56954e+04 -8.86372e+04 1.67286e+06 2.98114e+02 -1.31491e+02 Constr. rmsd 3.02367e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 46274999 vol min/aver 0.344! load imb.: force 10.0% pme mesh/force 1.076 Step Time 46275000 92550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58254e+03 2.46711e+04 1.79180e+04 2.09116e+02 3.42531e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57157e+04 -1.79842e+03 -2.59066e+05 6.48419e+02 -1.43694e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55906e+04 -8.81034e+04 1.67296e+06 2.97553e+02 2.68813e+02 Constr. rmsd 2.97479e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 46275999 vol min/aver 0.354! load imb.: force 11.1% pme mesh/force 1.101 Step Time 46276000 92552.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54587e+03 2.42734e+04 1.80677e+04 1.86400e+02 3.42806e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60266e+04 -2.04886e+03 -2.58909e+05 5.74882e+02 -1.43855e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64736e+04 -8.73812e+04 1.67285e+06 3.02279e+02 -3.85742e+02 Constr. rmsd 3.03257e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 46276999 vol min/aver 0.340! load imb.: force 10.4% pme mesh/force 1.079 Step Time 46277000 92554.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39141e+03 2.47193e+04 1.79502e+04 1.90881e+02 3.39606e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58124e+04 -2.24199e+03 -2.57814e+05 6.02798e+02 -1.42993e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54949e+04 -8.74985e+04 1.67273e+06 2.97041e+02 -1.15325e+01 Constr. rmsd 2.96713e-06 DD step 46277999 vol min/aver 0.341 load imb.: force 12.7% pme mesh/force 1.122 Step Time 46278000 92556.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28984e+03 2.49885e+04 1.79267e+04 1.67289e+02 3.62763e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58699e+04 -2.24781e+03 -2.58519e+05 5.92192e+02 -1.43305e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55822e+04 -8.77230e+04 1.67287e+06 2.97508e+02 2.92741e+02 Constr. rmsd 3.07389e-06 DD step 46278999 vol min/aver 0.319 load imb.: force 9.3% pme mesh/force 1.109 Step Time 46279000 92558.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26621e+03 2.42041e+04 1.81010e+04 2.47758e+02 3.49556e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58010e+04 -2.58424e+03 -2.58220e+05 6.39522e+02 -1.44049e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56809e+04 -8.83678e+04 1.67274e+06 2.98036e+02 -2.36125e+02 Constr. rmsd 2.92672e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 46279999 vol min/aver 0.326! load imb.: force 10.6% pme mesh/force 1.101 Step Time 46280000 92560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54340e+03 2.45919e+04 1.78410e+04 2.27854e+02 3.42650e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59248e+04 -1.66903e+03 -2.58492e+05 5.86417e+02 -1.43020e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56788e+04 -8.73408e+04 1.67283e+06 2.98025e+02 1.92293e+02 Constr. rmsd 3.09873e-06 DD step 46280999 vol min/aver 0.323 load imb.: force 11.0% pme mesh/force 1.098 Step Time 46281000 92562.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48269e+03 2.46005e+04 1.80486e+04 2.28918e+02 3.47821e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58272e+04 -1.95273e+03 -2.58574e+05 6.17937e+02 -1.43243e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.66545e+04 -8.65885e+04 1.67288e+06 3.03247e+02 4.40203e+02 Constr. rmsd 3.06621e-06 DD step 46281999 vol min/aver 0.338 load imb.: force 12.4% pme mesh/force 1.121 Step Time 46282000 92564.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53455e+03 2.42550e+04 1.80262e+04 1.98293e+02 3.42196e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56822e+04 -1.84580e+03 -2.58800e+05 5.90562e+02 -1.43937e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59211e+04 -8.80160e+04 1.67296e+06 2.99322e+02 6.35539e+02 Constr. rmsd 3.08223e-06 DD step 46282999 vol min/aver 0.321 load imb.: force 10.0% pme mesh/force 1.093 Step Time 46283000 92566.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41337e+03 2.45046e+04 1.81478e+04 1.63659e+02 3.50313e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59655e+04 -2.68123e+03 -2.57834e+05 6.12418e+02 -1.43204e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52432e+04 -8.79610e+04 1.67300e+06 2.95694e+02 1.72352e+02 Constr. rmsd 3.00801e-06 DD step 46283999 vol min/aver 0.288 load imb.: force 11.5% pme mesh/force 1.083 Step Time 46284000 92568.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69439e+03 2.43284e+04 1.80263e+04 2.08344e+02 3.53571e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58533e+04 -2.03080e+03 -2.58526e+05 5.71992e+02 -1.43338e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62696e+04 -8.70683e+04 1.67311e+06 3.01187e+02 2.31523e+02 Constr. rmsd 3.07953e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46284999 vol min/aver 0.282! load imb.: force 10.0% pme mesh/force 1.067 Step Time 46285000 92570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33178e+03 2.42864e+04 1.79089e+04 2.00179e+02 3.33583e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58867e+04 -2.63213e+03 -2.58404e+05 6.12388e+02 -1.44474e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53164e+04 -8.91577e+04 1.67306e+06 2.96085e+02 -1.23171e+02 Constr. rmsd 2.97471e-06 DD step 46285999 vol min/aver 0.323 load imb.: force 10.6% pme mesh/force 1.062 Step Time 46286000 92572.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70916e+03 2.45437e+04 1.80108e+04 1.83973e+02 3.42325e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57495e+04 -1.76316e+03 -2.59344e+05 6.50544e+02 -1.43836e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47710e+04 -8.90649e+04 1.67320e+06 2.93166e+02 6.07922e+01 Constr. rmsd 2.87134e-06 DD step 46286999 vol min/aver 0.290 load imb.: force 8.5% pme mesh/force 1.095 Step Time 46287000 92574.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55036e+03 2.41134e+04 1.77963e+04 1.63084e+02 3.43130e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60467e+04 -2.35395e+03 -2.58991e+05 6.32604e+02 -1.44612e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49862e+04 -8.96253e+04 1.67302e+06 2.94318e+02 1.47769e+02 Constr. rmsd 2.89340e-06 DD step 46287999 vol min/aver 0.295 load imb.: force 11.9% pme mesh/force 1.085 Step Time 46288000 92576.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62759e+03 2.40677e+04 1.77727e+04 1.75280e+02 3.30023e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58237e+04 -2.24204e+03 -2.59158e+05 6.23938e+02 -1.45009e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56826e+04 -8.93266e+04 1.67306e+06 2.98045e+02 -3.09310e+02 Constr. rmsd 3.01942e-06 DD step 46288999 vol min/aver 0.294 load imb.: force 10.3% pme mesh/force 1.080 Step Time 46289000 92578.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40676e+03 2.46820e+04 1.78642e+04 1.40348e+02 3.47895e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60065e+04 -2.39701e+03 -2.58871e+05 6.04826e+02 -1.44085e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48815e+04 -8.92031e+04 1.67337e+06 2.93758e+02 3.57966e+02 Constr. rmsd 2.85591e-06 DD step 46289999 vol min/aver 0.312 load imb.: force 7.8% pme mesh/force 1.098 Step Time 46290000 92580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58321e+03 2.42294e+04 1.78023e+04 2.04946e+02 3.48837e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62163e+04 -2.34023e+03 -2.59176e+05 6.53231e+02 -1.44338e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46278e+04 -8.97105e+04 1.67336e+06 2.92400e+02 2.45182e+02 Constr. rmsd 2.95601e-06 DD step 46290999 vol min/aver 0.335 load imb.: force 11.5% pme mesh/force 1.102 Step Time 46291000 92582.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53756e+03 2.41811e+04 1.79150e+04 1.95644e+02 3.37444e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60334e+04 -2.64967e+03 -2.58407e+05 5.89623e+02 -1.44230e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59132e+04 -8.83167e+04 1.67330e+06 2.99279e+02 -3.16859e+02 Constr. rmsd 3.02554e-06 DD step 46291999 vol min/aver 0.335 load imb.: force 12.0% pme mesh/force 1.051 Step Time 46292000 92584.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49329e+03 2.47147e+04 1.78957e+04 1.92937e+02 3.43706e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58735e+04 -1.88185e+03 -2.58763e+05 5.96407e+02 -1.43441e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51684e+04 -8.82730e+04 1.67325e+06 2.95293e+02 3.02116e+02 Constr. rmsd 3.03179e-06 DD step 46292999 vol min/aver 0.338 load imb.: force 11.2% pme mesh/force 1.117 Step Time 46293000 92586.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45678e+03 2.41122e+04 1.78638e+04 1.84594e+02 3.25920e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57239e+04 -2.48634e+03 -2.57891e+05 6.35744e+02 -1.44141e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44973e+04 -8.96440e+04 1.67323e+06 2.91701e+02 -4.37953e+02 Constr. rmsd 2.85433e-06 DD step 46293999 vol min/aver 0.337 load imb.: force 12.0% pme mesh/force 1.061 Step Time 46294000 92588.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34976e+03 2.45350e+04 1.78973e+04 1.84876e+02 3.48370e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57697e+04 -2.62566e+03 -2.58141e+05 6.12665e+02 -1.43933e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53579e+04 -8.85753e+04 1.67335e+06 2.96307e+02 1.29945e+02 Constr. rmsd 3.00221e-06 DD step 46294999 vol min/aver 0.339 load imb.: force 9.0% pme mesh/force 1.083 Step Time 46295000 92590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45043e+03 2.41694e+04 1.78182e+04 1.73246e+02 3.38795e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57951e+04 -2.01015e+03 -2.59079e+05 5.88551e+02 -1.44707e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46263e+04 -9.00804e+04 1.67344e+06 2.92391e+02 2.19299e+02 Constr. rmsd 2.91963e-06 DD step 46295999 vol min/aver 0.335 load imb.: force 12.0% pme mesh/force 1.093 Step Time 46296000 92592.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62292e+03 2.42114e+04 1.79703e+04 1.53253e+02 3.41908e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56269e+04 -2.10753e+03 -2.58553e+05 6.12854e+02 -1.44044e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60532e+04 -8.79910e+04 1.67339e+06 3.00029e+02 -1.62313e+01 Constr. rmsd 3.09329e-06 DD step 46296999 vol min/aver 0.343 load imb.: force 9.6% pme mesh/force 1.084 Step Time 46297000 92594.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65804e+03 2.44636e+04 1.79892e+04 1.83599e+02 3.49313e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57988e+04 -1.84463e+03 -2.58862e+05 5.99229e+02 -1.43521e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56220e+04 -8.78990e+04 1.67349e+06 2.97721e+02 2.73586e+02 Constr. rmsd 3.02098e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 46297999 vol min/aver 0.341! load imb.: force 9.4% pme mesh/force 1.078 Step Time 46298000 92596.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68538e+03 2.41168e+04 1.79566e+04 2.29618e+02 3.33224e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55815e+04 -1.85504e+03 -2.58283e+05 6.61935e+02 -1.43574e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57669e+04 -8.78071e+04 1.67354e+06 2.98496e+02 -1.44104e+02 Constr. rmsd 3.01487e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 46298999 vol min/aver 0.326! load imb.: force 9.0% pme mesh/force 1.089 Step Time 46299000 92598.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.73707e+03 2.42751e+04 1.77817e+04 1.83665e+02 3.42705e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58232e+04 -2.10245e+03 -2.58771e+05 6.84275e+02 -1.43961e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54616e+04 -8.84996e+04 1.67351e+06 2.96862e+02 -4.03175e+02 Constr. rmsd 3.11454e-06 DD step 46299999 vol min/aver 0.326 load imb.: force 10.0% pme mesh/force 1.095 Step Time 46300000 92600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.19586e+03 2.43057e+04 1.78987e+04 2.00432e+02 3.41997e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56231e+04 -2.70761e+03 -2.58736e+05 6.41923e+02 -1.45158e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45555e+04 -9.06022e+04 1.67349e+06 2.92013e+02 1.11771e+02 Constr. rmsd 2.92821e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 46300999 vol min/aver 0.340! load imb.: force 10.0% pme mesh/force 1.108 Step Time 46301000 92602.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50864e+03 2.40556e+04 1.78564e+04 2.16340e+02 3.45689e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57084e+04 -2.07440e+03 -2.59201e+05 5.91151e+02 -1.44882e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46453e+04 -9.02365e+04 1.67369e+06 2.92493e+02 3.65816e+02 Constr. rmsd 3.04050e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 46301999 vol min/aver 0.337! load imb.: force 10.1% pme mesh/force 1.087 Step Time 46302000 92604.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46371e+03 2.42531e+04 1.79628e+04 1.91855e+02 3.45537e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57794e+04 -2.81105e+03 -2.58433e+05 6.29761e+02 -1.44508e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47831e+04 -8.97249e+04 1.67361e+06 2.93231e+02 -2.77867e+02 Constr. rmsd 2.96585e-06 DD step 46302999 vol min/aver 0.318 load imb.: force 12.1% pme mesh/force 1.055 Step Time 46303000 92606.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41113e+03 2.38558e+04 1.78711e+04 2.01777e+02 3.37507e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57735e+04 -2.41394e+03 -2.59569e+05 6.70969e+02 -1.45823e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44566e+04 -9.13668e+04 1.67379e+06 2.91483e+02 -2.30170e+02 Constr. rmsd 2.79483e-06 DD step 46303999 vol min/aver 0.332 load imb.: force 10.7% pme mesh/force 1.092 Step Time 46304000 92608.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50313e+03 2.46077e+04 1.77697e+04 1.91712e+02 3.42508e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58553e+04 -1.78052e+03 -2.59344e+05 6.09140e+02 -1.44163e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53659e+04 -8.87971e+04 1.67385e+06 2.96350e+02 1.96227e+02 Constr. rmsd 3.05619e-06 DD step 46304999 vol min/aver 0.353 load imb.: force 9.7% pme mesh/force 1.107 Step Time 46305000 92610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54433e+03 2.43727e+04 1.77866e+04 1.89787e+02 3.41336e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59295e+04 -1.71729e+03 -2.59404e+05 6.33265e+02 -1.44252e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47259e+04 -8.95261e+04 1.67382e+06 2.92924e+02 2.68669e+01 Constr. rmsd 2.91365e-06 DD step 46305999 vol min/aver 0.335 load imb.: force 12.2% pme mesh/force 1.100 Step Time 46306000 92612.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64574e+03 2.42341e+04 1.76954e+04 1.66885e+02 3.40120e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60165e+04 -2.38333e+03 -2.59039e+05 6.02163e+02 -1.44661e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50700e+04 -8.95905e+04 1.67376e+06 2.94766e+02 -8.92739e+02 Constr. rmsd 2.86197e-06 DD step 46306999 vol min/aver 0.330 load imb.: force 9.2% pme mesh/force 1.140 Step Time 46307000 92614.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53978e+03 2.45283e+04 1.77320e+04 2.07585e+02 3.47333e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60214e+04 -2.21894e+03 -2.58706e+05 6.20224e+02 -1.43802e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47137e+04 -8.90885e+04 1.67392e+06 2.92859e+02 1.90490e+02 Constr. rmsd 2.88935e-06 DD step 46307999 vol min/aver 0.331 load imb.: force 10.2% pme mesh/force 1.094 Step Time 46308000 92616.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45868e+03 2.42527e+04 1.78119e+04 1.85012e+02 3.40387e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59352e+04 -1.64360e+03 -2.59319e+05 6.22390e+02 -1.44293e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52997e+04 -8.89931e+04 1.67395e+06 2.95996e+02 3.46220e+02 Constr. rmsd 2.95523e-06 DD step 46308999 vol min/aver 0.336 load imb.: force 8.6% pme mesh/force 1.159 Step Time 46309000 92618.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45075e+03 2.44787e+04 1.78101e+04 2.03726e+02 3.37193e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58020e+04 -2.02530e+03 -2.59283e+05 6.25886e+02 -1.44565e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50074e+04 -8.95579e+04 1.67385e+06 2.94431e+02 -3.49177e+02 Constr. rmsd 2.87224e-06 DD step 46309999 vol min/aver 0.324 load imb.: force 10.8% pme mesh/force 1.090 Step Time 46310000 92620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72827e+03 2.43492e+04 1.77843e+04 1.62479e+02 3.33033e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59067e+04 -2.86934e+03 -2.58503e+05 6.14957e+02 -1.44496e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55976e+04 -8.88988e+04 1.67399e+06 2.97590e+02 -6.25873e+02 Constr. rmsd 3.01203e-06 DD step 46310999 vol min/aver 0.324 load imb.: force 11.7% pme mesh/force 1.066 Step Time 46311000 92622.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46984e+03 2.45454e+04 1.77431e+04 1.69216e+02 3.38587e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56868e+04 -1.89214e+03 -2.59524e+05 6.11491e+02 -1.44804e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45623e+04 -9.02417e+04 1.67415e+06 2.92049e+02 -8.06205e+01 Constr. rmsd 2.90960e-06 DD step 46311999 vol min/aver 0.318 load imb.: force 8.8% pme mesh/force 1.078 Step Time 46312000 92624.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54414e+03 2.44059e+04 1.76974e+04 2.22505e+02 3.35655e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58420e+04 -2.20411e+03 -2.59383e+05 5.99880e+02 -1.44918e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49916e+04 -8.99268e+04 1.67425e+06 2.94347e+02 -7.15376e+01 Constr. rmsd 2.93079e-06 DD step 46312999 vol min/aver 0.323 load imb.: force 9.0% pme mesh/force 1.097 Step Time 46313000 92626.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47788e+03 2.44148e+04 1.79209e+04 1.79818e+02 3.46660e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56951e+04 -2.12453e+03 -2.59022e+05 6.33332e+02 -1.44358e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56694e+04 -8.86884e+04 1.67422e+06 2.97975e+02 4.06687e+02 Constr. rmsd 3.09256e-06 DD step 46313999 vol min/aver 0.320 load imb.: force 9.8% pme mesh/force 1.153 Step Time 46314000 92628.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58335e+03 2.42242e+04 1.77151e+04 1.56771e+02 3.44900e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59487e+04 -2.84046e+03 -2.57997e+05 6.31786e+02 -1.44128e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59207e+04 -8.82077e+04 1.67417e+06 2.99320e+02 1.93742e+02 Constr. rmsd 3.03371e-06 DD step 46314999 vol min/aver 0.320 load imb.: force 10.0% pme mesh/force 1.100 Step Time 46315000 92630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57845e+03 2.42699e+04 1.78323e+04 1.88205e+02 3.39036e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60482e+04 -2.20821e+03 -2.58945e+05 6.33793e+02 -1.44212e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56352e+04 -8.85768e+04 1.67406e+06 2.97792e+02 -2.80164e+02 Constr. rmsd 2.95493e-06 DD step 46315999 vol min/aver 0.312 load imb.: force 8.7% pme mesh/force 1.139 Step Time 46316000 92632.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63519e+03 2.38108e+04 1.78759e+04 1.84448e+02 3.48694e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60884e+04 -2.55034e+03 -2.58668e+05 6.21477e+02 -1.44515e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51787e+04 -8.93366e+04 1.67439e+06 2.95348e+02 1.10329e+01 Constr. rmsd 3.11738e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46316999 vol min/aver 0.295! load imb.: force 10.0% pme mesh/force 1.051 Step Time 46317000 92634.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51055e+03 2.43718e+04 1.77335e+04 1.98604e+02 3.37530e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59318e+04 -2.69165e+03 -2.58322e+05 6.22807e+02 -1.44269e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46706e+04 -8.95982e+04 1.67440e+06 2.92629e+02 -1.87149e+02 Constr. rmsd 2.90024e-06 DD step 46317999 vol min/aver 0.309 load imb.: force 10.5% pme mesh/force 1.069 Step Time 46318000 92636.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53675e+03 2.44905e+04 1.76677e+04 1.82429e+02 3.38496e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58663e+04 -1.68598e+03 -2.59437e+05 6.40208e+02 -1.44354e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54421e+04 -8.89120e+04 1.67430e+06 2.96758e+02 -1.76976e+01 Constr. rmsd 3.08249e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 46318999 vol min/aver 0.280! load imb.: force 10.8% pme mesh/force 1.097 Step Time 46319000 92638.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41641e+03 2.44449e+04 1.77113e+04 1.75261e+02 3.37849e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58182e+04 -2.97679e+03 -2.57968e+05 6.12455e+02 -1.44388e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44723e+04 -8.99153e+04 1.67431e+06 2.91567e+02 -1.86353e+02 Constr. rmsd 2.99391e-06 DD step 46319999 vol min/aver 0.310 load imb.: force 11.6% pme mesh/force 1.069 Step Time 46320000 92640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38768e+03 2.42384e+04 1.80363e+04 2.04081e+02 3.39924e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57906e+04 -1.12418e+03 -2.60375e+05 5.95153e+02 -1.44848e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51384e+04 -8.97096e+04 1.67433e+06 2.95133e+02 3.61540e+02 Constr. rmsd 2.98517e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 46320999 vol min/aver 0.330! load imb.: force 9.4% pme mesh/force 1.117 Step Time 46321000 92642.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53351e+03 2.42940e+04 1.80685e+04 2.09364e+02 3.43277e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58254e+04 -2.12276e+03 -2.59163e+05 6.05239e+02 -1.44317e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47232e+04 -8.95942e+04 1.67446e+06 2.92910e+02 3.13949e+02 Constr. rmsd 2.93042e-06 DD step 46321999 vol min/aver 0.340 load imb.: force 10.9% pme mesh/force 1.069 Step Time 46322000 92644.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60700e+03 2.41009e+04 1.78868e+04 1.75582e+02 3.45365e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60159e+04 -2.29473e+03 -2.59265e+05 6.24673e+02 -1.44695e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55019e+04 -8.91933e+04 1.67444e+06 2.97078e+02 4.46761e+02 Constr. rmsd 2.94931e-06 DD step 46322999 vol min/aver 0.339 load imb.: force 11.4% pme mesh/force 1.053 Step Time 46323000 92646.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39669e+03 2.43727e+04 1.78135e+04 1.99489e+02 3.42985e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59767e+04 -2.05507e+03 -2.59340e+05 6.45370e+02 -1.44561e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48207e+04 -8.97402e+04 1.67455e+06 2.93432e+02 3.51679e+02 Constr. rmsd 2.94914e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 46323999 vol min/aver 0.350! load imb.: force 10.3% pme mesh/force 1.089 Step Time 46324000 92648.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51508e+03 2.46134e+04 1.77546e+04 1.77940e+02 3.37612e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57953e+04 -1.75362e+03 -2.58510e+05 6.29271e+02 -1.43401e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51519e+04 -8.82495e+04 1.67461e+06 2.95205e+02 2.82509e+02 Constr. rmsd 3.07732e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 46324999 vol min/aver 0.333! load imb.: force 7.9% pme mesh/force 1.092 Step Time 46325000 92650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32118e+03 2.45389e+04 1.80413e+04 1.86830e+02 3.49970e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58409e+04 -2.90767e+03 -2.57920e+05 5.88598e+02 -1.43810e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53195e+04 -8.84903e+04 1.67465e+06 2.96102e+02 4.04835e+02 Constr. rmsd 3.01243e-06 DD step 46325999 vol min/aver 0.343 load imb.: force 9.9% pme mesh/force 1.127 Step Time 46326000 92652.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47413e+03 2.47577e+04 1.79188e+04 2.15508e+02 3.31952e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56800e+04 -2.87778e+03 -2.58063e+05 6.23920e+02 -1.43951e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52856e+04 -8.86659e+04 1.67455e+06 2.95920e+02 -4.54947e+02 Constr. rmsd 3.04973e-06 DD step 46326999 vol min/aver 0.342 load imb.: force 11.5% pme mesh/force 1.133 Step Time 46327000 92654.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52235e+03 2.46783e+04 1.78645e+04 2.01114e+02 3.42966e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58196e+04 -2.45482e+03 -2.58312e+05 6.24524e+02 -1.43627e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51609e+04 -8.84661e+04 1.67459e+06 2.95253e+02 2.76004e+02 Constr. rmsd 3.01327e-06 DD step 46327999 vol min/aver 0.354 load imb.: force 9.0% pme mesh/force 1.091 Step Time 46328000 92656.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40171e+03 2.45799e+04 1.77997e+04 2.00701e+02 3.40075e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59300e+04 -1.93404e+03 -2.59918e+05 6.08344e+02 -1.44931e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54396e+04 -8.94910e+04 1.67456e+06 2.96744e+02 -1.87381e+02 Constr. rmsd 2.99726e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 46328999 vol min/aver 0.331! load imb.: force 9.6% pme mesh/force 1.081 Step Time 46329000 92658.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51894e+03 2.43713e+04 1.80642e+04 2.23070e+02 3.36412e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59710e+04 -2.23051e+03 -2.59205e+05 6.08101e+02 -1.44315e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53876e+04 -8.89270e+04 1.67476e+06 2.96466e+02 -2.95802e+02 Constr. rmsd 3.02988e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 46329999 vol min/aver 0.314! load imb.: force 9.9% pme mesh/force 1.102 Step Time 46330000 92660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41856e+03 2.46663e+04 1.77778e+04 2.25811e+02 3.41011e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58447e+04 -2.56931e+03 -2.58487e+05 6.28383e+02 -1.44085e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50628e+04 -8.90220e+04 1.67479e+06 2.94728e+02 -6.51105e+01 Constr. rmsd 2.95649e-06 DD step 46330999 vol min/aver 0.317 load imb.: force 11.8% pme mesh/force 1.103 Step Time 46331000 92662.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30900e+03 2.45512e+04 1.77297e+04 1.86778e+02 3.45788e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57420e+04 -2.35789e+03 -2.59143e+05 6.10526e+02 -1.44914e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52843e+04 -8.96297e+04 1.67499e+06 2.95913e+02 5.27227e+02 Constr. rmsd 2.87574e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 46331999 vol min/aver 0.326! load imb.: force 11.4% pme mesh/force 1.104 Step Time 46332000 92664.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60280e+03 2.42510e+04 1.78346e+04 1.96813e+02 3.46135e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57711e+04 -2.03701e+03 -2.59062e+05 6.47041e+02 -1.44334e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48161e+04 -8.95182e+04 1.67488e+06 2.93407e+02 2.81062e+02 Constr. rmsd 3.06723e-06 DD step 46332999 vol min/aver 0.345 load imb.: force 8.3% pme mesh/force 1.120 Step Time 46333000 92666.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40381e+03 2.45923e+04 1.75973e+04 2.00542e+02 3.30067e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57237e+04 -1.95536e+03 -2.59475e+05 6.44097e+02 -1.44968e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44100e+04 -9.05580e+04 1.67496e+06 2.91233e+02 -2.47912e+02 Constr. rmsd 2.91649e-06 DD step 46333999 vol min/aver 0.346 load imb.: force 10.5% pme mesh/force 1.101 Step Time 46334000 92668.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35759e+03 2.46832e+04 1.78462e+04 1.71460e+02 3.31178e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55763e+04 -1.98111e+03 -2.59083e+05 6.25114e+02 -1.44492e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52115e+04 -8.92807e+04 1.67508e+06 2.95524e+02 3.35132e+02 Constr. rmsd 2.94724e-06 DD step 46334999 vol min/aver 0.349 load imb.: force 8.7% pme mesh/force 1.088 Step Time 46335000 92670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41012e+03 2.40927e+04 1.78500e+04 1.96093e+02 3.43907e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59272e+04 -2.19732e+03 -2.58953e+05 6.35834e+02 -1.44600e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45227e+04 -9.00769e+04 1.67515e+06 2.91837e+02 3.90376e+02 Constr. rmsd 2.95198e-06 DD step 46335999 vol min/aver 0.350 load imb.: force 8.8% pme mesh/force 1.122 Step Time 46336000 92672.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54030e+03 2.40581e+04 1.77571e+04 1.81221e+02 3.35210e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59922e+04 -2.52692e+03 -2.59482e+05 6.13642e+02 -1.45514e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46098e+04 -9.09043e+04 1.67517e+06 2.92303e+02 -1.88747e+01 Constr. rmsd 2.82312e-06 DD step 46336999 vol min/aver 0.345 load imb.: force 9.2% pme mesh/force 1.120 Step Time 46337000 92674.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45581e+03 2.44129e+04 1.77891e+04 1.81191e+02 3.36245e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57749e+04 -2.17648e+03 -2.59752e+05 6.33588e+02 -1.45318e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49349e+04 -9.03833e+04 1.67525e+06 2.94043e+02 3.32667e+02 Constr. rmsd 3.00288e-06 DD step 46337999 vol min/aver 0.353 load imb.: force 8.3% pme mesh/force 1.098 Step Time 46338000 92676.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41158e+03 2.41630e+04 1.77231e+04 1.99575e+02 3.41703e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59830e+04 -1.67315e+03 -2.60346e+05 6.16484e+02 -1.45505e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52888e+04 -9.02165e+04 1.67519e+06 2.95937e+02 4.36890e+01 Constr. rmsd 3.08832e-06 DD step 46338999 vol min/aver 0.368 load imb.: force 10.5% pme mesh/force 1.119 Step Time 46339000 92678.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57094e+03 2.41946e+04 1.77348e+04 1.50966e+02 3.37534e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59845e+04 -2.65896e+03 -2.58991e+05 6.27862e+02 -1.45011e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52881e+04 -8.97229e+04 1.67524e+06 2.95934e+02 9.53748e+01 Constr. rmsd 2.99211e-06 DD step 46339999 vol min/aver 0.378 load imb.: force 8.4% pme mesh/force 1.102 Step Time 46340000 92680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39410e+03 2.44149e+04 1.76030e+04 1.85342e+02 3.38995e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61093e+04 -2.94791e+03 -2.58790e+05 6.35254e+02 -1.45006e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49755e+04 -9.00302e+04 1.67518e+06 2.94261e+02 -9.99065e+01 Constr. rmsd 3.12092e-06 DD step 46340999 vol min/aver 0.370 load imb.: force 9.3% pme mesh/force 1.104 Step Time 46341000 92682.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56355e+03 2.45185e+04 1.78292e+04 2.15234e+02 3.39750e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59943e+04 -2.46035e+03 -2.58873e+05 6.21416e+02 -1.44194e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56559e+04 -8.85382e+04 1.67514e+06 2.97902e+02 3.73671e+02 Constr. rmsd 2.98585e-06 DD step 46341999 vol min/aver 0.369 load imb.: force 9.3% pme mesh/force 1.108 Step Time 46342000 92684.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30672e+03 2.41154e+04 1.76937e+04 1.62354e+02 3.46463e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61715e+04 -2.04584e+03 -2.60005e+05 6.03675e+02 -1.45533e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44901e+04 -9.10427e+04 1.67524e+06 2.91663e+02 -7.16287e+01 Constr. rmsd 2.94706e-06 DD step 46342999 vol min/aver 0.361 load imb.: force 11.7% pme mesh/force 1.072 Step Time 46343000 92686.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45930e+03 2.38535e+04 1.78129e+04 2.13227e+02 3.29672e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60277e+04 -1.95627e+03 -2.60261e+05 6.23946e+02 -1.45930e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43292e+04 -9.16007e+04 1.67546e+06 2.90801e+02 -5.83001e+02 Constr. rmsd 2.92587e-06 DD step 46343999 vol min/aver 0.363 load imb.: force 8.3% pme mesh/force 1.080 Step Time 46344000 92688.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34353e+03 2.43730e+04 1.77710e+04 1.91845e+02 3.45337e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61419e+04 -2.12350e+03 -2.59263e+05 6.51052e+02 -1.44461e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52170e+04 -8.92436e+04 1.67547e+06 2.95553e+02 2.17081e+02 Constr. rmsd 3.02070e-06 DD step 46344999 vol min/aver 0.368 load imb.: force 10.2% pme mesh/force 1.097 Step Time 46345000 92690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59152e+03 2.45764e+04 1.77544e+04 1.90711e+02 3.43374e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58763e+04 -1.99664e+03 -2.58950e+05 6.35497e+02 -1.43888e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51879e+04 -8.87002e+04 1.67536e+06 2.95397e+02 4.48362e+02 Constr. rmsd 2.97675e-06 DD step 46345999 vol min/aver 0.354 load imb.: force 13.2% pme mesh/force 1.047 Step Time 46346000 92692.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.74420e+03 2.47688e+04 1.77992e+04 1.69659e+02 3.26108e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58485e+04 -1.92899e+03 -2.59037e+05 6.13828e+02 -1.43761e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58394e+04 -8.79218e+04 1.67526e+06 2.98884e+02 -1.70087e+02 Constr. rmsd 3.12732e-06 DD step 46346999 vol min/aver 0.357 load imb.: force 12.0% pme mesh/force 1.101 Step Time 46347000 92694.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57060e+03 2.44111e+04 1.76653e+04 1.85133e+02 3.32133e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59917e+04 -2.41174e+03 -2.58463e+05 6.12128e+02 -1.44117e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59290e+04 -8.81881e+04 1.67536e+06 2.99364e+02 -4.24653e+01 Constr. rmsd 3.06511e-06 DD step 46347999 vol min/aver 0.350 load imb.: force 9.1% pme mesh/force 1.055 Step Time 46348000 92696.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53845e+03 2.41196e+04 1.78750e+04 1.80812e+02 3.40437e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59800e+04 -2.53350e+03 -2.58495e+05 6.22770e+02 -1.44307e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58427e+04 -8.84644e+04 1.67546e+06 2.98902e+02 9.25898e+01 Constr. rmsd 3.15486e-06 DD step 46348999 vol min/aver 0.367 load imb.: force 11.4% pme mesh/force 1.068 Step Time 46349000 92698.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51634e+03 2.40415e+04 1.79277e+04 1.80268e+02 3.39409e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59146e+04 -2.73874e+03 -2.58582e+05 6.19123e+02 -1.44727e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59489e+04 -8.87778e+04 1.67539e+06 2.99471e+02 -4.40517e+02 Constr. rmsd 3.10656e-06 DD step 46349999 vol min/aver 0.348 load imb.: force 9.2% pme mesh/force 1.066 Step Time 46350000 92700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42566e+03 2.44514e+04 1.80722e+04 2.06263e+02 3.36492e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58535e+04 -2.39835e+03 -2.58834e+05 5.83407e+02 -1.44275e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49012e+04 -8.93737e+04 1.67538e+06 2.93863e+02 1.06432e+01 Constr. rmsd 2.98847e-06 DD step 46350999 vol min/aver 0.327 load imb.: force 8.8% pme mesh/force 1.101 Step Time 46351000 92702.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52444e+03 2.45524e+04 1.80102e+04 1.66401e+02 3.36651e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58990e+04 -1.94225e+03 -2.59355e+05 6.08899e+02 -1.44170e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54124e+04 -8.87575e+04 1.67543e+06 2.96599e+02 6.05530e+01 Constr. rmsd 3.03530e-06 DD step 46351999 vol min/aver 0.328 load imb.: force 10.3% pme mesh/force 1.096 Step Time 46352000 92704.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49474e+03 2.46855e+04 1.79822e+04 2.22009e+02 3.37637e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57519e+04 -1.31660e+03 -2.58715e+05 6.57639e+02 -1.42862e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61755e+04 -8.66860e+04 1.67551e+06 3.00684e+02 5.43729e+02 Constr. rmsd 3.03919e-06 DD step 46352999 vol min/aver 0.335 load imb.: force 10.7% pme mesh/force 1.082 Step Time 46353000 92706.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34931e+03 2.45211e+04 1.77368e+04 2.22612e+02 3.38331e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56808e+04 -2.23858e+03 -2.58344e+05 6.22964e+02 -1.44066e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56349e+04 -8.84306e+04 1.67550e+06 2.97790e+02 -5.84744e+01 Constr. rmsd 3.30114e-06 DD step 46353999 vol min/aver 0.346 load imb.: force 10.2% pme mesh/force 1.076 Step Time 46354000 92708.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54875e+03 2.45357e+04 1.78626e+04 1.96506e+02 3.47322e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55466e+04 -2.00001e+03 -2.59181e+05 6.18390e+02 -1.44399e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60652e+04 -8.83336e+04 1.67560e+06 3.00093e+02 3.69355e+02 Constr. rmsd 3.01390e-06 DD step 46354999 vol min/aver 0.339 load imb.: force 12.8% pme mesh/force 1.038 Step Time 46355000 92710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44710e+03 2.43239e+04 1.78297e+04 2.41056e+02 3.30753e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55791e+04 -1.26929e+03 -2.59510e+05 6.32278e+02 -1.44418e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53325e+04 -8.90855e+04 1.67565e+06 2.96171e+02 6.62041e+02 Constr. rmsd 2.98472e-06 DD step 46355999 vol min/aver 0.346 load imb.: force 7.9% pme mesh/force 1.063 Step Time 46356000 92712.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39451e+03 2.41139e+04 1.79124e+04 1.77429e+02 3.39000e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58839e+04 -1.75835e+03 -2.59855e+05 6.73513e+02 -1.45067e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50981e+04 -8.99692e+04 1.67580e+06 2.94917e+02 1.42749e+02 Constr. rmsd 2.90879e-06 DD step 46356999 vol min/aver 0.301 load imb.: force 13.1% pme mesh/force 1.078 Step Time 46357000 92714.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39932e+03 2.48019e+04 1.78393e+04 1.90655e+02 3.43585e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61218e+04 -2.01165e+03 -2.59249e+05 6.52323e+02 -1.43820e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52908e+04 -8.85287e+04 1.67592e+06 2.95948e+02 6.12253e+02 Constr. rmsd 3.01992e-06 DD step 46357999 vol min/aver 0.328 load imb.: force 10.7% pme mesh/force 1.086 Step Time 46358000 92716.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36695e+03 2.44045e+04 1.80237e+04 1.95678e+02 3.39415e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60180e+04 -2.64911e+03 -2.58894e+05 6.38143e+02 -1.44502e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58428e+04 -8.86589e+04 1.67594e+06 2.98903e+02 2.50026e+02 Constr. rmsd 3.13589e-06 DD step 46358999 vol min/aver 0.331 load imb.: force 9.6% pme mesh/force 1.123 Step Time 46359000 92718.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46722e+03 2.44560e+04 1.80282e+04 1.97055e+02 3.45686e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61219e+04 -2.19126e+03 -2.59236e+05 6.47262e+02 -1.44053e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52198e+04 -8.88328e+04 1.67587e+06 2.95568e+02 3.58706e+02 Constr. rmsd 2.98797e-06 DD step 46359999 vol min/aver 0.336 load imb.: force 9.2% pme mesh/force 1.128 Step Time 46360000 92720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45361e+03 2.41706e+04 1.79514e+04 1.98568e+02 3.49612e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60680e+04 -1.16982e+03 -2.60799e+05 6.32101e+02 -1.44998e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47877e+04 -9.02102e+04 1.67588e+06 2.93255e+02 2.91164e+02 Constr. rmsd 3.01991e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46360999 vol min/aver 0.348! load imb.: force 9.9% pme mesh/force 1.121 Step Time 46361000 92722.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51336e+03 2.46033e+04 1.78612e+04 1.72550e+02 3.48435e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57584e+04 -2.36519e+03 -2.59035e+05 6.11802e+02 -1.44395e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49253e+04 -8.94700e+04 1.67593e+06 2.93992e+02 -1.62683e+02 Constr. rmsd 3.03181e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46361999 vol min/aver 0.351! load imb.: force 10.8% pme mesh/force 1.107 Step Time 46362000 92724.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58665e+03 2.43640e+04 1.78311e+04 1.87842e+02 3.35533e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58644e+04 -2.36107e+03 -2.58398e+05 6.35283e+02 -1.43935e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55599e+04 -8.83749e+04 1.67576e+06 2.97388e+02 -2.32464e+02 Constr. rmsd 3.02922e-06 DD step 46362999 vol min/aver 0.341 load imb.: force 12.4% pme mesh/force 1.092 Step Time 46363000 92726.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48492e+03 2.44518e+04 1.79195e+04 1.90770e+02 3.43168e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59634e+04 -2.14406e+03 -2.58923e+05 6.34400e+02 -1.43991e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51546e+04 -8.88361e+04 1.67584e+06 2.95219e+02 -3.04115e+02 Constr. rmsd 3.04251e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46363999 vol min/aver 0.342! load imb.: force 9.6% pme mesh/force 1.079 Step Time 46364000 92728.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41098e+03 2.52119e+04 1.80124e+04 2.01133e+02 3.44020e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59706e+04 -2.42435e+03 -2.58433e+05 6.46272e+02 -1.42964e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55196e+04 -8.74446e+04 1.67589e+06 2.97173e+02 1.85840e+02 Constr. rmsd 3.12248e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46364999 vol min/aver 0.355! load imb.: force 10.0% pme mesh/force 1.077 Step Time 46365000 92730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65772e+03 2.43947e+04 1.79975e+04 2.06417e+02 3.45221e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59253e+04 -2.47886e+03 -2.58171e+05 6.53995e+02 -1.43362e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62566e+04 -8.71059e+04 1.67586e+06 3.01117e+02 5.22813e+02 Constr. rmsd 3.02143e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46365999 vol min/aver 0.358! load imb.: force 9.2% pme mesh/force 1.088 Step Time 46366000 92732.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41876e+03 2.41801e+04 1.79531e+04 1.68244e+02 3.37098e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60902e+04 -2.36169e+03 -2.58606e+05 5.97952e+02 -1.44189e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53361e+04 -8.88526e+04 1.67603e+06 2.96191e+02 1.63473e+02 Constr. rmsd 3.01028e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46366999 vol min/aver 0.350! load imb.: force 9.2% pme mesh/force 1.099 Step Time 46367000 92734.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53385e+03 2.43072e+04 1.79313e+04 1.78975e+02 3.37000e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61312e+04 -2.50870e+03 -2.58980e+05 6.09137e+02 -1.44427e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53879e+04 -8.90392e+04 1.67608e+06 2.96468e+02 -4.30940e+02 Constr. rmsd 3.10379e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46367999 vol min/aver 0.343! load imb.: force 12.1% pme mesh/force 1.049 Step Time 46368000 92736.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46549e+03 2.43400e+04 1.80410e+04 2.29377e+02 3.39710e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58643e+04 -2.01876e+03 -2.58958e+05 6.06906e+02 -1.44033e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51037e+04 -8.89290e+04 1.67612e+06 2.94947e+02 1.84370e+02 Constr. rmsd 2.93898e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 46368999 vol min/aver 0.351! load imb.: force 9.3% pme mesh/force 1.100 Step Time 46369000 92738.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58917e+03 2.45975e+04 1.80859e+04 1.57498e+02 3.51783e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60170e+04 -3.07396e+03 -2.58436e+05 6.34134e+02 -1.43911e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50076e+04 -8.89032e+04 1.67630e+06 2.94432e+02 -4.47062e+02 Constr. rmsd 2.95487e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46369999 vol min/aver 0.357! load imb.: force 10.1% pme mesh/force 1.079 Step Time 46370000 92740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42817e+03 2.40892e+04 1.78041e+04 1.73677e+02 3.49367e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58650e+04 -2.85043e+03 -2.59273e+05 6.06071e+02 -1.45664e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53641e+04 -9.02998e+04 1.67640e+06 2.96340e+02 -4.13278e+00 Constr. rmsd 2.94951e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 46370999 vol min/aver 0.349! load imb.: force 12.5% pme mesh/force 1.061 Step Time 46371000 92742.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66389e+03 2.38651e+04 1.77365e+04 2.03107e+02 3.41672e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58119e+04 -2.09072e+03 -2.60050e+05 6.11977e+02 -1.45831e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50533e+04 -9.07779e+04 1.67644e+06 2.94677e+02 -1.09144e+02 Constr. rmsd 2.96842e-06 DD step 46371999 vol min/aver 0.325 load imb.: force 12.2% pme mesh/force 1.085 Step Time 46372000 92744.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46368e+03 2.45188e+04 1.77013e+04 1.90957e+02 3.47160e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60519e+04 -2.30316e+03 -2.59403e+05 6.45080e+02 -1.44663e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50042e+04 -8.96584e+04 1.67662e+06 2.94414e+02 4.27987e+02 Constr. rmsd 3.01115e-06 DD step 46372999 vol min/aver 0.339 load imb.: force 9.6% pme mesh/force 1.054 Step Time 46373000 92746.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53662e+03 2.41959e+04 1.79093e+04 1.91973e+02 3.46692e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60125e+04 -2.27094e+03 -2.57946e+05 6.29432e+02 -1.43274e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62353e+04 -8.70388e+04 1.67650e+06 3.01004e+02 4.10106e+02 Constr. rmsd 3.05989e-06 DD step 46373999 vol min/aver 0.352 load imb.: force 10.0% pme mesh/force 1.077 Step Time 46374000 92748.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65007e+03 2.42979e+04 1.78076e+04 1.81514e+02 3.28449e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57766e+04 -2.26041e+03 -2.59184e+05 5.98087e+02 -1.44848e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51082e+04 -8.97397e+04 1.67650e+06 2.94971e+02 -4.48915e+02 Constr. rmsd 2.97280e-06 DD step 46374999 vol min/aver 0.338 load imb.: force 7.7% pme mesh/force 1.117 Step Time 46375000 92750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40282e+03 2.43713e+04 1.79782e+04 1.86225e+02 3.42333e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57918e+04 -2.13614e+03 -2.59298e+05 6.07328e+02 -1.44673e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60188e+04 -8.86541e+04 1.67652e+06 2.99845e+02 1.54907e+02 Constr. rmsd 3.07547e-06 DD step 46375999 vol min/aver 0.315 load imb.: force 17.6% pme mesh/force 1.055 Step Time 46376000 92752.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56795e+03 2.44560e+04 1.78192e+04 1.88112e+02 3.40541e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58805e+04 -1.78885e+03 -2.59268e+05 6.13906e+02 -1.44126e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.65141e+04 -8.76120e+04 1.67660e+06 3.02496e+02 -1.30550e+02 Constr. rmsd 3.12479e-06 DD step 46376999 vol min/aver 0.345 load imb.: force 8.8% pme mesh/force 1.110 Step Time 46377000 92754.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42775e+03 2.46993e+04 1.77321e+04 1.90517e+02 3.39468e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60105e+04 -2.88205e+03 -2.58537e+05 6.36201e+02 -1.44328e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60922e+04 -8.82359e+04 1.67658e+06 3.00238e+02 -3.96030e+02 Constr. rmsd 3.04890e-06 DD step 46377999 vol min/aver 0.347 load imb.: force 9.0% pme mesh/force 1.105 Step Time 46378000 92756.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49210e+03 2.42492e+04 1.79822e+04 1.99812e+02 3.44230e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60906e+04 -2.79520e+03 -2.57856e+05 6.39671e+02 -1.43555e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61072e+04 -8.74478e+04 1.67657e+06 3.00318e+02 7.26011e+01 Constr. rmsd 3.07121e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 46378999 vol min/aver 0.346! load imb.: force 10.5% pme mesh/force 1.075 Step Time 46379000 92758.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43466e+03 2.44801e+04 1.80249e+04 1.82812e+02 3.36780e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58716e+04 -2.63762e+03 -2.58621e+05 6.52729e+02 -1.44244e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53355e+04 -8.89081e+04 1.67662e+06 2.96187e+02 1.08256e+02 Constr. rmsd 3.09891e-06 DD step 46379999 vol min/aver 0.346 load imb.: force 10.9% pme mesh/force 1.058 Step Time 46380000 92760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28851e+03 2.42383e+04 1.79529e+04 2.16817e+02 3.47910e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60262e+04 -2.30265e+03 -2.59555e+05 5.90745e+02 -1.45065e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49807e+04 -9.00844e+04 1.67676e+06 2.94288e+02 -2.80046e+02 Constr. rmsd 2.91142e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 46380999 vol min/aver 0.338! load imb.: force 9.9% pme mesh/force 1.091 Step Time 46381000 92762.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43555e+03 2.43219e+04 1.78793e+04 2.09629e+02 3.43507e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60914e+04 -2.57088e+03 -2.59071e+05 6.29068e+02 -1.44640e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54398e+04 -8.92001e+04 1.67684e+06 2.96745e+02 1.29793e+01 Constr. rmsd 3.00637e-06 DD step 46381999 vol min/aver 0.334 load imb.: force 8.7% pme mesh/force 1.127 Step Time 46382000 92764.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38803e+03 2.46521e+04 1.78813e+04 1.93055e+02 3.45730e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59195e+04 -2.46456e+03 -2.58935e+05 5.80201e+02 -1.44329e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53839e+04 -8.89447e+04 1.67685e+06 2.96446e+02 -2.39999e+02 Constr. rmsd 2.94374e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46382999 vol min/aver 0.350! load imb.: force 10.3% pme mesh/force 1.051 Step Time 46383000 92766.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58919e+03 2.40708e+04 1.80198e+04 2.09326e+02 3.43032e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60286e+04 -2.35850e+03 -2.58893e+05 5.98973e+02 -1.44304e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57820e+04 -8.85222e+04 1.67690e+06 2.98577e+02 2.25843e+02 Constr. rmsd 2.89714e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46383999 vol min/aver 0.367! load imb.: force 16.2% pme mesh/force 1.074 Step Time 46384000 92768.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60639e+03 2.41989e+04 1.79915e+04 2.02837e+02 3.34820e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59095e+04 -2.27043e+03 -2.59235e+05 6.30114e+02 -1.44618e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46468e+04 -8.99711e+04 1.67703e+06 2.92501e+02 -2.27984e+01 Constr. rmsd 3.00085e-06 DD step 46384999 vol min/aver 0.350 load imb.: force 8.5% pme mesh/force 1.081 Step Time 46385000 92770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26215e+03 2.39997e+04 1.80199e+04 1.64078e+02 3.40940e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58835e+04 -2.66329e+03 -2.58576e+05 6.36562e+02 -1.44864e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49887e+04 -8.98754e+04 1.67694e+06 2.94331e+02 -3.49556e+02 Constr. rmsd 3.08660e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46385999 vol min/aver 0.342! load imb.: force 7.9% pme mesh/force 1.104 Step Time 46386000 92772.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38759e+03 2.43197e+04 1.80061e+04 1.87168e+02 3.46012e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55138e+04 -2.29092e+03 -2.59716e+05 6.18774e+02 -1.45513e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49553e+04 -9.05580e+04 1.67712e+06 2.94153e+02 5.64818e+01 Constr. rmsd 3.03854e-06 DD step 46386999 vol min/aver 0.358 load imb.: force 12.6% pme mesh/force 1.120 Step Time 46387000 92774.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47131e+03 2.38238e+04 1.79495e+04 1.61817e+02 3.42344e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58443e+04 -2.40126e+03 -2.59445e+05 6.08215e+02 -1.45564e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48024e+04 -9.07616e+04 1.67712e+06 2.93334e+02 -4.57649e+02 Constr. rmsd 2.87531e-06 DD step 46387999 vol min/aver 0.375 load imb.: force 9.2% pme mesh/force 1.101 Step Time 46388000 92776.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41562e+03 2.45132e+04 1.79504e+04 1.89894e+02 3.38306e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55515e+04 -1.29621e+03 -2.59833e+05 6.63537e+02 -1.44462e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52307e+04 -8.92312e+04 1.67713e+06 2.95627e+02 3.73557e+02 Constr. rmsd 3.04028e-06 DD step 46388999 vol min/aver 0.349 load imb.: force 12.9% pme mesh/force 1.092 Step Time 46389000 92778.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46370e+03 2.43560e+04 1.79148e+04 1.49699e+02 3.47495e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55899e+04 -2.55875e+03 -2.57825e+05 5.94022e+02 -1.43840e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52206e+04 -8.86197e+04 1.67725e+06 2.95572e+02 3.62807e+02 Constr. rmsd 3.13467e-06 DD step 46389999 vol min/aver 0.342 load imb.: force 14.8% pme mesh/force 1.063 Step Time 46390000 92780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43521e+03 2.40551e+04 1.80382e+04 1.90991e+02 3.46366e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56209e+04 -3.11627e+03 -2.57990e+05 5.81073e+02 -1.44721e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51587e+04 -8.95627e+04 1.67715e+06 2.95241e+02 -2.81724e+02 Constr. rmsd 3.02278e-06 DD step 46390999 vol min/aver 0.355 load imb.: force 9.3% pme mesh/force 1.080 Step Time 46391000 92782.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40134e+03 2.45205e+04 1.80248e+04 1.49018e+02 3.35491e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56329e+04 -2.03018e+03 -2.59024e+05 6.69331e+02 -1.44301e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50800e+04 -8.92213e+04 1.67714e+06 2.94820e+02 -4.21174e+02 Constr. rmsd 3.12819e-06 DD step 46391999 vol min/aver 0.349 load imb.: force 8.4% pme mesh/force 1.088 Step Time 46392000 92784.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44936e+03 2.41136e+04 1.78068e+04 1.96203e+02 3.43269e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59113e+04 -1.42964e+03 -2.60559e+05 6.58452e+02 -1.45420e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54661e+04 -8.99537e+04 1.67743e+06 2.96886e+02 4.80066e+02 Constr. rmsd 3.03084e-06 DD step 46392999 vol min/aver 0.344 load imb.: force 10.9% pme mesh/force 1.077 Step Time 46393000 92786.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33245e+03 2.44018e+04 1.79433e+04 1.81379e+02 3.40115e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57330e+04 -2.28647e+03 -2.59221e+05 6.47756e+02 -1.44866e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49492e+04 -8.99172e+04 1.67734e+06 2.94120e+02 3.25567e+02 Constr. rmsd 3.06731e-06 DD step 46393999 vol min/aver 0.332 load imb.: force 13.9% pme mesh/force 1.102 Step Time 46394000 92788.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46432e+03 2.44068e+04 1.79069e+04 1.35600e+02 3.43363e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58073e+04 -2.18344e+03 -2.58354e+05 6.27554e+02 -1.43756e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48362e+04 -8.89197e+04 1.67730e+06 2.93515e+02 7.58186e+00 Constr. rmsd 3.07585e-06 DD step 46394999 vol min/aver 0.334 load imb.: force 11.5% pme mesh/force 1.078 Step Time 46395000 92790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44638e+03 2.43510e+04 1.78557e+04 1.63581e+02 3.34637e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58091e+04 -2.30184e+03 -2.58861e+05 5.90873e+02 -1.44600e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55926e+04 -8.90071e+04 1.67730e+06 2.97564e+02 6.70321e+01 Constr. rmsd 3.20837e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 46395999 vol min/aver 0.328! load imb.: force 10.2% pme mesh/force 1.108 Step Time 46396000 92792.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52735e+03 2.43918e+04 1.79789e+04 2.19349e+02 3.40341e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58264e+04 -2.35851e+03 -2.58985e+05 5.91539e+02 -1.44405e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55113e+04 -8.88934e+04 1.67736e+06 2.97128e+02 -3.96068e+02 Constr. rmsd 2.95644e-06 DD step 46396999 vol min/aver 0.335 load imb.: force 10.0% pme mesh/force 1.087 Step Time 46397000 92794.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47574e+03 2.44567e+04 1.80378e+04 1.86839e+02 3.39117e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58951e+04 -2.64821e+03 -2.58374e+05 6.43186e+02 -1.43936e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51014e+04 -8.88345e+04 1.67731e+06 2.94934e+02 -2.25035e+02 Constr. rmsd 2.94795e-06 DD step 46397999 vol min/aver 0.348 load imb.: force 9.6% pme mesh/force 1.106 Step Time 46398000 92796.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47436e+03 2.46461e+04 1.80054e+04 1.73203e+02 3.38007e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57008e+04 -1.98271e+03 -2.58690e+05 6.49223e+02 -1.43643e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58185e+04 -8.78249e+04 1.67730e+06 2.98773e+02 9.22823e+01 Constr. rmsd 3.10658e-06 DD step 46398999 vol min/aver 0.325 load imb.: force 11.2% pme mesh/force 1.060 Step Time 46399000 92798.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43791e+03 2.43415e+04 1.81103e+04 2.03349e+02 3.48531e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59982e+04 -1.30599e+03 -2.58883e+05 6.23226e+02 -1.42989e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52813e+04 -8.77077e+04 1.67748e+06 2.95897e+02 4.78397e+02 Constr. rmsd 3.16791e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 46399999 vol min/aver 0.350! load imb.: force 7.6% pme mesh/force 1.108 Step Time 46400000 92800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59363e+03 2.44330e+04 1.78975e+04 1.85630e+02 3.39678e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57327e+04 -2.15057e+03 -2.58657e+05 6.17757e+02 -1.43951e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58708e+04 -8.80801e+04 1.67751e+06 2.99052e+02 -4.16142e+02 Constr. rmsd 2.98927e-06 DD step 46400999 vol min/aver 0.326 load imb.: force 11.4% pme mesh/force 1.072 Step Time 46401000 92802.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64288e+03 2.42396e+04 1.78930e+04 1.71074e+02 3.39743e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58930e+04 -1.80401e+03 -2.59423e+05 6.05803e+02 -1.44384e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58862e+04 -8.84983e+04 1.67757e+06 2.99135e+02 2.33727e+02 Constr. rmsd 3.05859e-06 DD step 46401999 vol min/aver 0.335 load imb.: force 13.4% pme mesh/force 1.060 Step Time 46402000 92804.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57882e+03 2.42565e+04 1.79784e+04 2.15914e+02 3.63903e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61424e+04 -2.53258e+03 -2.58855e+05 6.16746e+02 -1.43959e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53482e+04 -8.86112e+04 1.67779e+06 2.96255e+02 9.46347e+01 Constr. rmsd 2.90017e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46402999 vol min/aver 0.363! load imb.: force 11.3% pme mesh/force 1.112 Step Time 46403000 92806.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42014e+03 2.45705e+04 1.77949e+04 1.97559e+02 3.40526e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60123e+04 -2.43935e+03 -2.58538e+05 6.16013e+02 -1.43960e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57903e+04 -8.81699e+04 1.67768e+06 2.98622e+02 2.72370e+02 Constr. rmsd 3.06042e-06 DD step 46403999 vol min/aver 0.342 load imb.: force 8.7% pme mesh/force 1.090 Step Time 46404000 92808.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45254e+03 2.46409e+04 1.77190e+04 1.81105e+02 3.42091e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58692e+04 -2.60032e+03 -2.58486e+05 5.67308e+02 -1.44235e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53101e+04 -8.89250e+04 1.67779e+06 2.96051e+02 2.30256e+02 Constr. rmsd 3.01518e-06 DD step 46404999 vol min/aver 0.358 load imb.: force 13.5% pme mesh/force 1.065 Step Time 46405000 92810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58302e+03 2.41341e+04 1.78366e+04 1.80427e+02 3.40794e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58397e+04 -2.40604e+03 -2.58358e+05 6.60604e+02 -1.44122e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49472e+04 -8.91745e+04 1.67775e+06 2.94109e+02 -2.72108e+02 Constr. rmsd 2.94619e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46405999 vol min/aver 0.364! load imb.: force 18.8% pme mesh/force 1.031 Step Time 46406000 92812.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56228e+03 2.45303e+04 1.78684e+04 2.02419e+02 3.34215e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59584e+04 -2.49319e+03 -2.59164e+05 6.02544e+02 -1.44591e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52953e+04 -8.92958e+04 1.67767e+06 2.95972e+02 -2.15002e+01 Constr. rmsd 2.76968e-06 DD step 46406999 vol min/aver 0.339 load imb.: force 13.2% pme mesh/force 1.078 Step Time 46407000 92814.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38277e+03 2.46364e+04 1.78535e+04 1.61802e+02 3.34503e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60403e+04 -2.86388e+03 -2.58875e+05 6.23642e+02 -1.44696e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58660e+04 -8.88297e+04 1.67768e+06 2.99027e+02 -2.09012e+02 Constr. rmsd 2.96387e-06 DD step 46407999 vol min/aver 0.347 load imb.: force 10.1% pme mesh/force 1.130 Step Time 46408000 92816.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41550e+03 2.42619e+04 1.79440e+04 1.63866e+02 3.40597e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61507e+04 -2.48803e+03 -2.58898e+05 6.01169e+02 -1.44443e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56345e+04 -8.88085e+04 1.67771e+06 2.97788e+02 1.77191e+01 Constr. rmsd 3.05204e-06 DD step 46408999 vol min/aver 0.338 load imb.: force 10.0% pme mesh/force 1.075 Step Time 46409000 92818.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48998e+03 2.46302e+04 1.80235e+04 1.92067e+02 3.46047e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58991e+04 -2.19186e+03 -2.58939e+05 6.22901e+02 -1.43813e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53764e+04 -8.84365e+04 1.67786e+06 2.96406e+02 2.34858e+02 Constr. rmsd 2.84440e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46409999 vol min/aver 0.338! load imb.: force 17.3% pme mesh/force 1.076 Step Time 46410000 92820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59936e+03 2.41117e+04 1.78087e+04 1.78693e+02 3.36507e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60094e+04 -2.48045e+03 -2.58337e+05 6.07924e+02 -1.44137e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54811e+04 -8.86559e+04 1.67776e+06 2.96967e+02 3.39151e+01 Constr. rmsd 2.95765e-06 DD step 46410999 vol min/aver 0.347 load imb.: force 10.3% pme mesh/force 1.104 Step Time 46411000 92822.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49441e+03 2.42207e+04 1.78313e+04 1.83754e+02 3.44065e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60193e+04 -2.52341e+03 -2.58951e+05 6.15004e+02 -1.44670e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50131e+04 -8.96566e+04 1.67790e+06 2.94462e+02 -1.80616e+02 Constr. rmsd 2.93748e-06 DD step 46411999 vol min/aver 0.331 load imb.: force 9.4% pme mesh/force 1.101 Step Time 46412000 92824.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41977e+03 2.45680e+04 1.79734e+04 2.15822e+02 3.45392e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58526e+04 -1.33392e+03 -2.60077e+05 6.22556e+02 -1.44305e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46011e+04 -8.97039e+04 1.67804e+06 2.92256e+02 8.41628e+01 Constr. rmsd 2.84271e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46412999 vol min/aver 0.333! load imb.: force 10.6% pme mesh/force 1.091 Step Time 46413000 92826.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31766e+03 2.42443e+04 1.79018e+04 2.03194e+02 3.59360e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60477e+04 -1.65333e+03 -2.59579e+05 5.91237e+02 -1.44333e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52164e+04 -8.91164e+04 1.67803e+06 2.95550e+02 4.13358e+02 Constr. rmsd 3.09140e-06 DD step 46413999 vol min/aver 0.349 load imb.: force 11.3% pme mesh/force 1.124 Step Time 46414000 92828.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44337e+03 2.44852e+04 1.78790e+04 2.03928e+02 3.53084e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57988e+04 -2.64583e+03 -2.58562e+05 6.62516e+02 -1.44204e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47699e+04 -8.94342e+04 1.67805e+06 2.93160e+02 2.14842e+02 Constr. rmsd 2.83970e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46414999 vol min/aver 0.333! load imb.: force 15.7% pme mesh/force 1.081 Step Time 46415000 92830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41090e+03 2.40559e+04 1.77283e+04 2.10179e+02 3.50910e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59783e+04 -1.63059e+03 -2.60185e+05 6.04782e+02 -1.45318e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56895e+04 -8.96282e+04 1.67826e+06 2.98082e+02 8.05901e+02 Constr. rmsd 2.98470e-06 DD step 46415999 vol min/aver 0.342 load imb.: force 11.5% pme mesh/force 1.048 Step Time 46416000 92832.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39800e+03 2.39914e+04 1.78112e+04 2.01551e+02 3.45277e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60028e+04 -2.67213e+03 -2.59285e+05 6.09008e+02 -1.45491e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57240e+04 -8.97669e+04 1.67830e+06 2.98267e+02 1.33952e+02 Constr. rmsd 3.07411e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46416999 vol min/aver 0.347! load imb.: force 10.0% pme mesh/force 1.085 Step Time 46417000 92834.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55564e+03 2.43425e+04 1.76190e+04 1.66273e+02 3.41970e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61016e+04 -2.63226e+03 -2.58662e+05 6.35556e+02 -1.44454e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54355e+04 -8.90188e+04 1.67819e+06 2.96723e+02 6.48561e+01 Constr. rmsd 3.04078e-06 DD step 46417999 vol min/aver 0.349 load imb.: force 9.8% pme mesh/force 1.080 Step Time 46418000 92836.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32278e+03 2.41989e+04 1.78136e+04 1.93426e+02 3.34991e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60191e+04 -2.31977e+03 -2.59838e+05 6.48647e+02 -1.45612e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49514e+04 -9.06603e+04 1.67825e+06 2.94131e+02 1.83677e+02 Constr. rmsd 3.04696e-06 DD step 46418999 vol min/aver 0.332 load imb.: force 11.8% pme mesh/force 1.132 Step Time 46419000 92838.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51694e+03 2.43630e+04 1.77937e+04 1.91376e+02 3.36761e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58884e+04 -2.99804e+03 -2.58734e+05 6.24215e+02 -1.44987e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47735e+04 -9.02136e+04 1.67833e+06 2.93179e+02 -5.10005e+02 Constr. rmsd 2.99915e-06 DD step 46419999 vol min/aver 0.361 load imb.: force 11.8% pme mesh/force 1.094 Step Time 46420000 92840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41053e+03 2.46781e+04 1.77993e+04 1.53984e+02 3.40223e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58822e+04 -2.16924e+03 -2.59482e+05 6.30407e+02 -1.44694e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48828e+04 -8.98112e+04 1.67831e+06 2.93765e+02 -9.26594e+01 Constr. rmsd 3.01706e-06 DD step 46420999 vol min/aver 0.361 load imb.: force 12.6% pme mesh/force 1.113 Step Time 46421000 92842.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42279e+03 2.44899e+04 1.79239e+04 1.87162e+02 3.33550e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59287e+04 -1.64380e+03 -2.59932e+05 5.71542e+02 -1.44717e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43450e+04 -9.03717e+04 1.67822e+06 2.90886e+02 1.05890e+01 Constr. rmsd 2.88883e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46421999 vol min/aver 0.341! load imb.: force 10.3% pme mesh/force 1.087 Step Time 46422000 92844.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46003e+03 2.43167e+04 1.76074e+04 2.17741e+02 3.42720e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57454e+04 -1.87349e+03 -2.60060e+05 6.33965e+02 -1.45525e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41630e+04 -9.13618e+04 1.67823e+06 2.89912e+02 -2.58815e+02 Constr. rmsd 3.02503e-06 DD step 46422999 vol min/aver 0.365 load imb.: force 7.7% pme mesh/force 1.094 Step Time 46423000 92846.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33872e+03 2.44520e+04 1.77782e+04 1.86599e+02 3.42081e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59147e+04 -1.81883e+03 -2.59876e+05 5.98165e+02 -1.45006e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57590e+04 -8.92466e+04 1.67836e+06 2.98454e+02 3.29848e+02 Constr. rmsd 2.95542e-06 DD step 46423999 vol min/aver 0.369 load imb.: force 13.4% pme mesh/force 1.097 Step Time 46424000 92848.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36318e+03 2.42413e+04 1.77431e+04 1.79436e+02 3.38100e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58742e+04 -3.27894e+03 -2.57701e+05 5.89005e+02 -1.44609e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58299e+04 -8.87787e+04 1.67844e+06 2.98834e+02 2.22369e+02 Constr. rmsd 2.99984e-06 DD step 46424999 vol min/aver 0.369 load imb.: force 12.3% pme mesh/force 1.065 Step Time 46425000 92850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41157e+03 2.44397e+04 1.79549e+04 1.96868e+02 3.43539e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59548e+04 -2.00100e+03 -2.59097e+05 6.12064e+02 -1.44093e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55284e+04 -8.85646e+04 1.67852e+06 2.97220e+02 6.16183e+02 Constr. rmsd 3.17245e-06 DD step 46425999 vol min/aver 0.357 load imb.: force 9.5% pme mesh/force 1.058 Step Time 46426000 92852.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54006e+03 2.46600e+04 1.77561e+04 1.85551e+02 3.32280e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58535e+04 -2.92540e+03 -2.57698e+05 5.70080e+02 -1.43736e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47643e+04 -8.89713e+04 1.67849e+06 2.93130e+02 -1.85205e+02 Constr. rmsd 3.04363e-06 DD step 46426999 vol min/aver 0.352 load imb.: force 13.1% pme mesh/force 1.045 Step Time 46427000 92854.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46442e+03 2.41567e+04 1.78488e+04 1.79321e+02 3.39743e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59370e+04 -2.37325e+03 -2.58331e+05 6.04137e+02 -1.44116e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54199e+04 -8.86966e+04 1.67855e+06 2.96639e+02 -3.86728e+01 Constr. rmsd 3.14438e-06 DD step 46427999 vol min/aver 0.362 load imb.: force 10.3% pme mesh/force 1.060 Step Time 46428000 92856.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52843e+03 2.43097e+04 1.78310e+04 1.91903e+02 3.43923e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62413e+04 -2.21663e+03 -2.58588e+05 6.39128e+02 -1.43624e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50949e+04 -8.85288e+04 1.67835e+06 2.94900e+02 -9.33743e+01 Constr. rmsd 3.29927e-06 DD step 46428999 vol min/aver 0.341 load imb.: force 12.8% pme mesh/force 1.083 Step Time 46429000 92858.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49115e+03 2.45261e+04 1.79661e+04 1.94996e+02 3.39873e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60120e+04 -1.81264e+03 -2.59629e+05 6.31736e+02 -1.44221e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52734e+04 -8.89473e+04 1.67856e+06 2.95855e+02 -1.08102e+02 Constr. rmsd 2.93394e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46429999 vol min/aver 0.353! load imb.: force 10.7% pme mesh/force 1.092 Step Time 46430000 92860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44506e+03 2.44651e+04 1.79405e+04 1.77335e+02 3.43757e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60244e+04 -2.34931e+03 -2.58593e+05 6.40835e+02 -1.43812e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55103e+04 -8.83012e+04 1.67866e+06 2.97123e+02 2.02075e+02 Constr. rmsd 3.00657e-06 DD step 46430999 vol min/aver 0.343 load imb.: force 9.3% pme mesh/force 1.068 Step Time 46431000 92862.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37483e+03 2.40352e+04 1.77622e+04 2.28003e+02 3.47920e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60645e+04 -1.61918e+03 -2.60057e+05 5.97448e+02 -1.45135e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59195e+04 -8.92156e+04 1.67876e+06 2.99313e+02 7.46439e+02 Constr. rmsd 2.93962e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46431999 vol min/aver 0.341! load imb.: force 12.9% pme mesh/force 1.067 Step Time 46432000 92864.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58150e+03 2.43043e+04 1.77774e+04 1.85520e+02 3.45566e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58643e+04 -2.21781e+03 -2.59375e+05 6.04782e+02 -1.44819e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56987e+04 -8.91202e+04 1.67882e+06 2.98132e+02 1.90696e+02 Constr. rmsd 3.00398e-06 DD step 46432999 vol min/aver 0.367 load imb.: force 9.7% pme mesh/force 1.073 Step Time 46433000 92866.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49393e+03 2.41254e+04 1.76638e+04 1.86230e+02 3.32927e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58983e+04 -2.51497e+03 -2.58688e+05 6.40172e+02 -1.44866e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50474e+04 -8.98187e+04 1.67880e+06 2.94645e+02 7.58415e+00 Constr. rmsd 3.10894e-06 DD step 46433999 vol min/aver 0.357 load imb.: force 10.9% pme mesh/force 1.099 Step Time 46434000 92868.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59013e+03 2.46278e+04 1.78553e+04 1.66946e+02 3.33370e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57506e+04 -2.45480e+03 -2.59123e+05 6.50260e+02 -1.44603e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54978e+04 -8.91052e+04 1.67884e+06 2.97056e+02 -2.29418e+02 Constr. rmsd 2.92843e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46434999 vol min/aver 0.321! load imb.: force 8.2% pme mesh/force 1.090 Step Time 46435000 92870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65096e+03 2.44783e+04 1.78714e+04 1.71115e+02 3.42866e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57780e+04 -2.31013e+03 -2.58346e+05 6.37523e+02 -1.43640e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58318e+04 -8.78087e+04 1.67883e+06 2.98844e+02 3.71701e+02 Constr. rmsd 2.96457e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46435999 vol min/aver 0.317! load imb.: force 8.4% pme mesh/force 1.086 Step Time 46436000 92872.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59661e+03 2.49350e+04 1.77737e+04 1.65584e+02 3.36396e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60009e+04 -2.44431e+03 -2.58472e+05 6.30096e+02 -1.43451e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53930e+04 -8.80576e+04 1.67898e+06 2.96495e+02 2.81617e+02 Constr. rmsd 3.04318e-06 DD step 46436999 vol min/aver 0.320 load imb.: force 10.5% pme mesh/force 1.067 Step Time 46437000 92874.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37139e+03 2.44281e+04 1.77658e+04 1.69094e+02 3.52180e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59737e+04 -2.07757e+03 -2.58993e+05 5.98179e+02 -1.44242e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55804e+04 -8.86621e+04 1.67897e+06 2.97498e+02 4.82201e+02 Constr. rmsd 3.03969e-06 DD step 46437999 vol min/aver 0.334 load imb.: force 13.5% pme mesh/force 1.069 Step Time 46438000 92876.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32854e+03 2.43845e+04 1.77308e+04 1.93579e+02 3.34526e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58922e+04 -2.54685e+03 -2.58724e+05 6.41530e+02 -1.44755e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55230e+04 -8.92315e+04 1.67897e+06 2.97191e+02 -3.76354e+02 Constr. rmsd 3.06420e-06 DD step 46438999 vol min/aver 0.343 load imb.: force 11.2% pme mesh/force 1.099 Step Time 46439000 92878.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39177e+03 2.42422e+04 1.79362e+04 1.93470e+02 3.45668e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59799e+04 -2.47311e+03 -2.58918e+05 5.94868e+02 -1.44596e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46460e+04 -8.99503e+04 1.67902e+06 2.92497e+02 1.70761e+02 Constr. rmsd 2.88680e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46439999 vol min/aver 0.327! load imb.: force 15.4% pme mesh/force 1.104 Step Time 46440000 92880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48724e+03 2.44962e+04 1.79164e+04 2.19728e+02 3.44241e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60206e+04 -2.24511e+03 -2.59203e+05 6.58087e+02 -1.44207e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53211e+04 -8.88860e+04 1.67910e+06 2.96110e+02 -1.55249e+02 Constr. rmsd 3.04443e-06 DD step 46440999 vol min/aver 0.338 load imb.: force 10.1% pme mesh/force 1.077 Step Time 46441000 92882.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55843e+03 2.44864e+04 1.79401e+04 1.89909e+02 3.40419e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61946e+04 -1.95936e+03 -2.59645e+05 6.36442e+02 -1.44194e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54303e+04 -8.87636e+04 1.67917e+06 2.96695e+02 2.93477e+02 Constr. rmsd 3.01689e-06 DD step 46441999 vol min/aver 0.332 load imb.: force 12.2% pme mesh/force 1.117 Step Time 46442000 92884.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41799e+03 2.47303e+04 1.77907e+04 1.87612e+02 3.53120e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60701e+04 -2.55700e+03 -2.58847e+05 6.31485e+02 -1.44045e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46819e+04 -8.93631e+04 1.67900e+06 2.92689e+02 -1.57924e+02 Constr. rmsd 2.98920e-06 DD step 46442999 vol min/aver 0.321 load imb.: force 8.9% pme mesh/force 1.085 Step Time 46443000 92886.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55062e+03 2.48242e+04 1.77212e+04 1.61250e+02 3.33758e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61391e+04 -2.30078e+03 -2.58780e+05 6.46583e+02 -1.43700e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47207e+04 -8.89795e+04 1.67908e+06 2.92896e+02 2.78830e+02 Constr. rmsd 2.90117e-06 DD step 46443999 vol min/aver 0.318 load imb.: force 10.1% pme mesh/force 1.128 Step Time 46444000 92888.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51499e+03 2.42577e+04 1.78975e+04 1.90792e+02 3.43895e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60048e+04 -1.54726e+03 -2.59818e+05 6.39337e+02 -1.44421e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50450e+04 -8.93762e+04 1.67912e+06 2.94633e+02 2.41042e+02 Constr. rmsd 2.95139e-06 DD step 46444999 vol min/aver 0.285 load imb.: force 12.0% pme mesh/force 1.042 Step Time 46445000 92890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43120e+03 2.48519e+04 1.79691e+04 2.05871e+02 3.49493e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59422e+04 -2.26177e+03 -2.58878e+05 6.48201e+02 -1.43597e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51155e+04 -8.84811e+04 1.67913e+06 2.95010e+02 4.56500e+02 Constr. rmsd 2.99627e-06 DD step 46445999 vol min/aver 0.293 load imb.: force 10.6% pme mesh/force 1.099 Step Time 46446000 92892.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53601e+03 2.43387e+04 1.80952e+04 1.79526e+02 3.48834e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59418e+04 -2.18774e+03 -2.59290e+05 6.40050e+02 -1.44258e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50947e+04 -8.91631e+04 1.67924e+06 2.94899e+02 1.25807e+02 Constr. rmsd 3.08568e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46446999 vol min/aver 0.323! load imb.: force 9.4% pme mesh/force 1.046 Step Time 46447000 92894.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25705e+03 2.41704e+04 1.77787e+04 1.95997e+02 3.39232e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59780e+04 -2.65747e+03 -2.58482e+05 6.14049e+02 -1.44753e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54349e+04 -8.93182e+04 1.67913e+06 2.96719e+02 1.88861e+02 Constr. rmsd 3.03767e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46447999 vol min/aver 0.316! load imb.: force 13.7% pme mesh/force 1.091 Step Time 46448000 92896.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61276e+03 2.47245e+04 1.79098e+04 2.10209e+02 3.36459e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57675e+04 -2.32857e+03 -2.58343e+05 5.95694e+02 -1.43486e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53004e+04 -8.81858e+04 1.67935e+06 2.96000e+02 1.67291e+02 Constr. rmsd 2.98531e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46448999 vol min/aver 0.325! load imb.: force 9.6% pme mesh/force 1.094 Step Time 46449000 92898.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44945e+03 2.49784e+04 1.80127e+04 1.98766e+02 3.38865e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56988e+04 -2.49282e+03 -2.58512e+05 6.18886e+02 -1.43659e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53669e+04 -8.82924e+04 1.67927e+06 2.96355e+02 1.09231e+02 Constr. rmsd 3.02643e-06 DD step 46449999 vol min/aver 0.311 load imb.: force 8.1% pme mesh/force 1.106 Step Time 46450000 92900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41646e+03 2.40843e+04 1.78614e+04 1.94513e+02 3.37825e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58202e+04 -2.51243e+03 -2.59081e+05 6.00680e+02 -1.45237e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50264e+04 -9.02110e+04 1.67933e+06 2.94533e+02 -1.98086e+02 Constr. rmsd 2.96481e-06 DD step 46450999 vol min/aver 0.322 load imb.: force 9.0% pme mesh/force 1.091 Step Time 46451000 92902.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67925e+03 2.46536e+04 1.77888e+04 2.02330e+02 3.29782e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59748e+04 -1.48433e+03 -2.59835e+05 6.15321e+02 -1.44108e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56418e+04 -8.84660e+04 1.67932e+06 2.97827e+02 -3.80433e+01 Constr. rmsd 3.05150e-06 DD step 46451999 vol min/aver 0.329 load imb.: force 9.3% pme mesh/force 1.083 Step Time 46452000 92904.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37047e+03 2.45884e+04 1.79506e+04 1.83546e+02 3.45202e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58291e+04 -2.52624e+03 -2.59196e+05 6.29760e+02 -1.44719e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54635e+04 -8.92552e+04 1.67931e+06 2.96873e+02 -1.20174e+02 Constr. rmsd 2.95708e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46452999 vol min/aver 0.324! load imb.: force 9.7% pme mesh/force 1.110 Step Time 46453000 92906.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54366e+03 2.43295e+04 1.80507e+04 2.21484e+02 3.37340e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58280e+04 -1.88484e+03 -2.58983e+05 6.25128e+02 -1.43896e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59863e+04 -8.79098e+04 1.67943e+06 2.99671e+02 2.19349e+02 Constr. rmsd 3.02495e-06 DD step 46453999 vol min/aver 0.324 load imb.: force 9.6% pme mesh/force 1.073 Step Time 46454000 92908.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40500e+03 2.43627e+04 1.78816e+04 1.95107e+02 3.44017e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57494e+04 -2.02820e+03 -2.58894e+05 5.91327e+02 -1.44297e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53037e+04 -8.89931e+04 1.67954e+06 2.96017e+02 5.45008e+02 Constr. rmsd 2.98191e-06 DD step 46454999 vol min/aver 0.332 load imb.: force 8.7% pme mesh/force 1.067 Step Time 46455000 92910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42460e+03 2.42951e+04 1.80964e+04 1.91402e+02 3.43989e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58424e+04 -3.23414e+03 -2.57446e+05 6.58796e+02 -1.43732e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57404e+04 -8.79912e+04 1.67960e+06 2.98355e+02 1.80461e+02 Constr. rmsd 2.88974e-06 DD step 46455999 vol min/aver 0.311 load imb.: force 9.9% pme mesh/force 1.101 Step Time 46456000 92912.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65526e+03 2.40902e+04 1.79697e+04 1.75102e+02 3.37207e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56863e+04 -2.72659e+03 -2.58449e+05 5.92514e+02 -1.44634e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52043e+04 -8.94298e+04 1.67963e+06 2.95485e+02 -4.10346e+02 Constr. rmsd 2.88353e-06 DD step 46456999 vol min/aver 0.292 load imb.: force 10.8% pme mesh/force 1.094 Step Time 46457000 92914.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41396e+03 2.43546e+04 1.78928e+04 2.02900e+02 3.46600e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58510e+04 -2.57732e+03 -2.58427e+05 6.29815e+02 -1.44193e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53421e+04 -8.88512e+04 1.67966e+06 2.96223e+02 1.59112e+02 Constr. rmsd 2.96245e-06 DD step 46457999 vol min/aver 0.290 load imb.: force 9.6% pme mesh/force 1.118 Step Time 46458000 92916.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49984e+03 2.44521e+04 1.78203e+04 1.82930e+02 3.28864e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59926e+04 -1.70273e+03 -2.59092e+05 5.73376e+02 -1.43985e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64353e+04 -8.75496e+04 1.67971e+06 3.02074e+02 2.19985e+02 Constr. rmsd 2.94863e-06 DD step 46458999 vol min/aver 0.281 load imb.: force 8.1% pme mesh/force 1.144 Step Time 46459000 92918.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35851e+03 2.45477e+04 1.81066e+04 1.91411e+02 3.48338e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59002e+04 -2.88786e+03 -2.57913e+05 6.08658e+02 -1.43604e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54546e+04 -8.81496e+04 1.67969e+06 2.96825e+02 -2.68746e+02 Constr. rmsd 3.08159e-06 DD step 46459999 vol min/aver 0.302 load imb.: force 14.1% pme mesh/force 1.060 Step Time 46460000 92920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33660e+03 2.45944e+04 1.77882e+04 1.94202e+02 3.39914e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61998e+04 -2.05238e+03 -2.58903e+05 5.79244e+02 -1.43864e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54395e+04 -8.84242e+04 1.67969e+06 2.96744e+02 7.24568e+01 Constr. rmsd 2.96075e-06 DD step 46460999 vol min/aver 0.321 load imb.: force 14.7% pme mesh/force 1.073 Step Time 46461000 92922.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68660e+03 2.44630e+04 1.76891e+04 1.74223e+02 3.39007e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62782e+04 -2.82045e+03 -2.58340e+05 6.37228e+02 -1.43842e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43472e+04 -8.94949e+04 1.67961e+06 2.90897e+02 -6.51870e+02 Constr. rmsd 2.98024e-06 DD step 46461999 vol min/aver 0.320 load imb.: force 11.1% pme mesh/force 1.100 Step Time 46462000 92924.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36070e+03 2.44277e+04 1.78113e+04 1.43385e+02 3.49555e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63155e+04 -1.55477e+03 -2.59582e+05 6.65848e+02 -1.43917e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53216e+04 -8.85950e+04 1.67973e+06 2.96113e+02 5.18408e+02 Constr. rmsd 3.09250e-06 DD step 46462999 vol min/aver 0.330 load imb.: force 8.8% pme mesh/force 1.132 Step Time 46463000 92926.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45653e+03 2.45835e+04 1.77638e+04 1.75856e+02 3.31187e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57206e+04 -2.18945e+03 -2.58627e+05 6.47821e+02 -1.44156e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55474e+04 -8.86089e+04 1.67988e+06 2.97321e+02 -4.02392e+01 Constr. rmsd 2.88669e-06 DD step 46463999 vol min/aver 0.340 load imb.: force 8.4% pme mesh/force 1.124 Step Time 46464000 92928.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50851e+03 2.43390e+04 1.79976e+04 2.04107e+02 3.46428e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62768e+04 -2.11559e+03 -2.59166e+05 5.78947e+02 -1.43912e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54078e+04 -8.85045e+04 1.67998e+06 2.96574e+02 1.66933e+01 Constr. rmsd 3.01599e-06 DD step 46464999 vol min/aver 0.339 load imb.: force 12.7% pme mesh/force 1.118 Step Time 46465000 92930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51268e+03 2.45625e+04 1.77973e+04 1.76906e+02 3.35817e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59885e+04 -2.52531e+03 -2.58708e+05 6.55369e+02 -1.44182e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58166e+04 -8.83655e+04 1.67997e+06 2.98762e+02 -2.00762e+02 Constr. rmsd 2.87702e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 46465999 vol min/aver 0.337! load imb.: force 8.8% pme mesh/force 1.115 Step Time 46466000 92932.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45456e+03 2.42263e+04 1.78836e+04 1.92376e+02 3.36702e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63527e+04 -1.75178e+03 -2.59456e+05 6.41495e+02 -1.44090e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48459e+04 -8.92443e+04 1.68003e+06 2.93567e+02 7.22969e+01 Constr. rmsd 2.92619e-06 DD step 46466999 vol min/aver 0.321 load imb.: force 10.6% pme mesh/force 1.103 Step Time 46467000 92934.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47128e+03 2.45506e+04 1.79186e+04 1.82103e+02 3.47939e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62494e+04 -2.79055e+03 -2.58436e+05 6.04475e+02 -1.43771e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52007e+04 -8.85699e+04 1.68001e+06 2.95466e+02 -3.49058e+02 Constr. rmsd 3.10533e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46467999 vol min/aver 0.328! load imb.: force 12.4% pme mesh/force 1.105 Step Time 46468000 92936.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56619e+03 2.43535e+04 1.81507e+04 1.90371e+02 3.53780e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64254e+04 -2.46264e+03 -2.59297e+05 6.01410e+02 -1.43934e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53706e+04 -8.85635e+04 1.68018e+06 2.96375e+02 7.98162e+01 Constr. rmsd 2.93645e-06 DD step 46468999 vol min/aver 0.338 load imb.: force 9.8% pme mesh/force 1.107 Step Time 46469000 92938.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60182e+03 2.42720e+04 1.80966e+04 1.83017e+02 3.46304e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63249e+04 -2.54794e+03 -2.59252e+05 6.36649e+02 -1.44222e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53434e+04 -8.88786e+04 1.68033e+06 2.96230e+02 -5.32655e+01 Constr. rmsd 3.08055e-06 DD step 46469999 vol min/aver 0.328 load imb.: force 11.4% pme mesh/force 1.082 Step Time 46470000 92940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54545e+03 2.44953e+04 1.79521e+04 1.87907e+02 3.40964e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65501e+04 -2.39373e+03 -2.59187e+05 6.06760e+02 -1.43834e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51540e+04 -8.86797e+04 1.68035e+06 2.95216e+02 2.11483e+01 Constr. rmsd 3.00356e-06 DD step 46470999 vol min/aver 0.336 load imb.: force 9.3% pme mesh/force 1.087 Step Time 46471000 92942.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60521e+03 2.45010e+04 1.79726e+04 1.77288e+02 3.44679e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64745e+04 -2.42830e+03 -2.59313e+05 6.26966e+02 -1.43937e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57588e+04 -8.81782e+04 1.68033e+06 2.98453e+02 2.66693e+02 Constr. rmsd 2.99055e-06 DD step 46471999 vol min/aver 0.314 load imb.: force 10.8% pme mesh/force 1.093 Step Time 46472000 92944.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57324e+03 2.45875e+04 1.79637e+04 1.77544e+02 3.38137e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63811e+04 -1.87175e+03 -2.59131e+05 6.11451e+02 -1.43327e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59590e+04 -8.73679e+04 1.68013e+06 2.99525e+02 -1.47235e+02 Constr. rmsd 2.91741e-06 DD step 46472999 vol min/aver 0.305 load imb.: force 12.4% pme mesh/force 1.055 Step Time 46473000 92946.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60748e+03 2.41701e+04 1.78999e+04 1.66261e+02 3.39716e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62325e+04 -2.40798e+03 -2.58465e+05 6.19240e+02 -1.43780e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48794e+04 -8.89008e+04 1.68019e+06 2.93746e+02 -1.55261e+02 Constr. rmsd 2.85707e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46473999 vol min/aver 0.331! load imb.: force 9.6% pme mesh/force 1.069 Step Time 46474000 92948.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48901e+03 2.43450e+04 1.78836e+04 2.02837e+02 3.46728e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64650e+04 -2.56701e+03 -2.59007e+05 6.48363e+02 -1.44073e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49408e+04 -8.91323e+04 1.68031e+06 2.94075e+02 -4.57785e+01 Constr. rmsd 2.90373e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46474999 vol min/aver 0.325! load imb.: force 7.8% pme mesh/force 1.058 Step Time 46475000 92950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43127e+03 2.40212e+04 1.78392e+04 1.81176e+02 3.34775e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64117e+04 -2.14839e+03 -2.59888e+05 6.65703e+02 -1.45138e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55115e+04 -8.96267e+04 1.68035e+06 2.97129e+02 3.56130e+02 Constr. rmsd 3.13316e-06 DD step 46475999 vol min/aver 0.296 load imb.: force 10.3% pme mesh/force 1.066 Step Time 46476000 92952.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49770e+03 2.43572e+04 1.79824e+04 1.86487e+02 3.37438e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62187e+04 -2.54949e+03 -2.58929e+05 6.16003e+02 -1.44246e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50847e+04 -8.91611e+04 1.68035e+06 2.94845e+02 -1.14094e+02 Constr. rmsd 2.82009e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46476999 vol min/aver 0.297! load imb.: force 8.8% pme mesh/force 1.063 Step Time 46477000 92954.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38169e+03 2.42785e+04 1.81134e+04 1.66968e+02 3.53247e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62670e+04 -2.34301e+03 -2.59060e+05 5.71516e+02 -1.44092e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53732e+04 -8.87187e+04 1.68052e+06 2.96389e+02 3.03705e+02 Constr. rmsd 3.07382e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46477999 vol min/aver 0.311! load imb.: force 9.0% pme mesh/force 1.096 Step Time 46478000 92956.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52912e+03 2.46886e+04 1.79732e+04 1.79155e+02 3.47649e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60132e+04 -2.35630e+03 -2.58484e+05 5.63103e+02 -1.43417e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57277e+04 -8.76892e+04 1.68052e+06 2.98287e+02 -4.00698e+01 Constr. rmsd 3.14595e-06 DD step 46478999 vol min/aver 0.338 load imb.: force 10.1% pme mesh/force 1.081 Step Time 46479000 92958.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44854e+03 2.49988e+04 1.80548e+04 2.32633e+02 3.48897e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60444e+04 -2.45030e+03 -2.58495e+05 5.97661e+02 -1.43079e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57396e+04 -8.73396e+04 1.68049e+06 2.98350e+02 2.83933e+02 Constr. rmsd 3.06215e-06 DD step 46479999 vol min/aver 0.329 load imb.: force 8.8% pme mesh/force 1.083 Step Time 46480000 92960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57839e+03 2.43679e+04 1.79281e+04 2.08472e+02 3.44824e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62902e+04 -2.78299e+03 -2.58551e+05 6.18013e+02 -1.43895e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52327e+04 -8.86619e+04 1.68064e+06 2.95637e+02 -3.20497e+01 Constr. rmsd 3.12558e-06 DD step 46480999 vol min/aver 0.319 load imb.: force 12.9% pme mesh/force 1.026 Step Time 46481000 92962.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51873e+03 2.44702e+04 1.77792e+04 2.33079e+02 3.51796e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61779e+04 -2.43557e+03 -2.58897e+05 6.17689e+02 -1.44018e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49848e+04 -8.90328e+04 1.68074e+06 2.94310e+02 1.97551e+02 Constr. rmsd 2.91707e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46481999 vol min/aver 0.306! load imb.: force 9.4% pme mesh/force 1.042 Step Time 46482000 92964.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47031e+03 2.46402e+04 1.78717e+04 1.93486e+02 3.52166e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61452e+04 -2.06990e+03 -2.59490e+05 6.23928e+02 -1.44093e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54346e+04 -8.86587e+04 1.68082e+06 2.96718e+02 1.83359e+02 Constr. rmsd 3.00534e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46482999 vol min/aver 0.310! load imb.: force 12.3% pme mesh/force 1.068 Step Time 46483000 92966.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41082e+03 2.46569e+04 1.79898e+04 2.01525e+02 3.49859e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61160e+04 -2.46285e+03 -2.59027e+05 6.19480e+02 -1.43997e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60117e+04 -8.79849e+04 1.68060e+06 2.99807e+02 1.93294e+02 Constr. rmsd 2.99253e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46483999 vol min/aver 0.295! load imb.: force 17.3% pme mesh/force 1.079 Step Time 46484000 92968.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43638e+03 2.44177e+04 1.77745e+04 1.87342e+02 3.34390e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62239e+04 -2.60531e+03 -2.58504e+05 5.92019e+02 -1.44133e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60433e+04 -8.80899e+04 1.68065e+06 2.99976e+02 -2.56361e+02 Constr. rmsd 3.10859e-06 DD step 46484999 vol min/aver 0.287 load imb.: force 8.1% pme mesh/force 1.088 Step Time 46485000 92970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58268e+03 2.43414e+04 1.79078e+04 2.18583e+02 3.43983e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63852e+04 -3.06540e+03 -2.58105e+05 6.34584e+02 -1.43660e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56754e+04 -8.79850e+04 1.68068e+06 2.98007e+02 -4.53276e+02 Constr. rmsd 3.09669e-06 DD step 46485999 vol min/aver 0.326 load imb.: force 11.1% pme mesh/force 1.100 Step Time 46486000 92972.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67140e+03 2.41873e+04 1.78625e+04 2.04416e+02 3.47828e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63935e+04 -1.70601e+03 -2.60370e+05 6.34059e+02 -1.44645e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51898e+04 -8.94548e+04 1.68089e+06 2.95408e+02 6.19326e+01 Constr. rmsd 3.01406e-06 DD step 46486999 vol min/aver 0.333 load imb.: force 10.4% pme mesh/force 1.074 Step Time 46487000 92974.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45640e+03 2.44542e+04 1.78094e+04 1.67351e+02 3.35298e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62090e+04 -2.75945e+03 -2.59122e+05 5.93406e+02 -1.44839e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48521e+04 -8.99871e+04 1.68096e+06 2.93600e+02 -1.38991e+02 Constr. rmsd 2.96760e-06 DD step 46487999 vol min/aver 0.336 load imb.: force 9.4% pme mesh/force 1.093 Step Time 46488000 92976.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57921e+03 2.43975e+04 1.77624e+04 1.92030e+02 3.38278e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62218e+04 -1.70417e+03 -2.60057e+05 6.13584e+02 -1.44612e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50599e+04 -8.95523e+04 1.68097e+06 2.94712e+02 7.29515e+01 Constr. rmsd 2.90980e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46488999 vol min/aver 0.338! load imb.: force 9.9% pme mesh/force 1.104 Step Time 46489000 92978.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67508e+03 2.48056e+04 1.78490e+04 2.15400e+02 3.43982e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60827e+04 -2.37270e+03 -2.58710e+05 6.29295e+02 -1.43386e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55894e+04 -8.77965e+04 1.68106e+06 2.97546e+02 6.01286e+00 Constr. rmsd 3.03483e-06 DD step 46489999 vol min/aver 0.344 load imb.: force 10.7% pme mesh/force 1.066 Step Time 46490000 92980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44487e+03 2.42676e+04 1.78994e+04 1.83109e+02 3.51212e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63901e+04 -3.02972e+03 -2.58645e+05 6.19760e+02 -1.44358e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50706e+04 -8.92875e+04 1.68115e+06 2.94769e+02 8.87460e+00 Constr. rmsd 2.94283e-06 DD step 46490999 vol min/aver 0.352 load imb.: force 9.6% pme mesh/force 1.094 Step Time 46491000 92982.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50831e+03 2.41434e+04 1.77767e+04 1.91965e+02 3.47639e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60054e+04 -2.43798e+03 -2.59834e+05 6.16098e+02 -1.45554e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50350e+04 -9.05185e+04 1.68122e+06 2.94579e+02 2.30583e+02 Constr. rmsd 3.17004e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46491999 vol min/aver 0.354! load imb.: force 12.0% pme mesh/force 1.060 Step Time 46492000 92984.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43479e+03 2.37878e+04 1.77854e+04 1.77020e+02 3.52053e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60876e+04 -2.30409e+03 -2.60112e+05 6.28963e+02 -1.45994e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41015e+04 -9.18927e+04 1.68118e+06 2.89582e+02 1.68174e+02 Constr. rmsd 2.96533e-06 DD step 46492999 vol min/aver 0.357 load imb.: force 11.3% pme mesh/force 1.057 Step Time 46493000 92986.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57798e+03 2.39330e+04 1.77480e+04 1.77781e+02 3.40436e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60992e+04 -2.34964e+03 -2.59278e+05 6.12505e+02 -1.45075e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53525e+04 -8.97221e+04 1.68119e+06 2.96278e+02 2.90726e+01 Constr. rmsd 2.94578e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46493999 vol min/aver 0.350! load imb.: force 9.5% pme mesh/force 1.073 Step Time 46494000 92988.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37537e+03 2.37105e+04 1.78234e+04 2.00455e+02 3.35374e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60263e+04 -2.73037e+03 -2.58354e+05 6.41253e+02 -1.44953e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47640e+04 -9.01890e+04 1.68105e+06 2.93129e+02 -5.62476e+02 Constr. rmsd 3.10640e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46494999 vol min/aver 0.340! load imb.: force 10.3% pme mesh/force 1.070 Step Time 46495000 92990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32742e+03 2.42626e+04 1.79544e+04 2.08100e+02 3.42084e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60895e+04 -2.82754e+03 -2.59210e+05 6.35298e+02 -1.45139e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52824e+04 -8.98568e+04 1.68134e+06 2.95903e+02 2.43843e+02 Constr. rmsd 3.00544e-06 DD step 46495999 vol min/aver 0.331 load imb.: force 10.8% pme mesh/force 1.064 Step Time 46496000 92992.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51892e+03 2.43273e+04 1.78561e+04 1.71229e+02 3.44081e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60889e+04 -2.29903e+03 -2.59431e+05 6.16267e+02 -1.44710e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58117e+04 -8.88988e+04 1.68138e+06 2.98736e+02 2.26352e+02 Constr. rmsd 2.91012e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46496999 vol min/aver 0.353! load imb.: force 7.9% pme mesh/force 1.083 Step Time 46497000 92994.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42587e+03 2.47248e+04 1.78751e+04 1.85501e+02 3.31344e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57673e+04 -2.67887e+03 -2.58794e+05 6.02969e+02 -1.44578e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57132e+04 -8.88650e+04 1.68138e+06 2.98209e+02 1.28141e+02 Constr. rmsd 2.90627e-06 DD step 46497999 vol min/aver 0.345 load imb.: force 10.0% pme mesh/force 1.069 Step Time 46498000 92996.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50361e+03 2.39405e+04 1.77858e+04 1.86883e+02 3.42913e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59494e+04 -2.95124e+03 -2.58762e+05 6.06141e+02 -1.45312e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48993e+04 -9.04129e+04 1.68130e+06 2.93852e+02 1.49887e+02 Constr. rmsd 2.98661e-06 DD step 46498999 vol min/aver 0.343 load imb.: force 13.4% pme mesh/force 1.072 Step Time 46499000 92998.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43627e+03 2.41893e+04 1.79238e+04 1.94353e+02 3.38235e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60407e+04 -1.81703e+03 -2.60364e+05 6.24685e+02 -1.45390e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47036e+04 -9.06862e+04 1.68136e+06 2.92805e+02 -4.10476e+01 Constr. rmsd 3.03938e-06 DD step 46499999 vol min/aver 0.340 load imb.: force 11.3% pme mesh/force 1.081 Step Time 46500000 93000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49897e+03 2.42065e+04 1.80085e+04 1.99218e+02 3.39669e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62904e+04 -2.32605e+03 -2.59803e+05 6.09834e+02 -1.44919e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48895e+04 -9.00298e+04 1.68128e+06 2.93800e+02 1.47548e+01 Constr. rmsd 3.04177e-06 DD step 46500999 vol min/aver 0.355 load imb.: force 14.1% pme mesh/force 1.069 Step Time 46501000 93002.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40490e+03 2.45707e+04 1.79450e+04 2.29975e+02 3.40098e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60334e+04 -2.34946e+03 -2.59634e+05 6.25114e+02 -1.44773e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53134e+04 -8.94596e+04 1.68157e+06 2.96069e+02 1.19631e+02 Constr. rmsd 3.01583e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46501999 vol min/aver 0.347! load imb.: force 10.4% pme mesh/force 1.052 Step Time 46502000 93004.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46371e+03 2.40477e+04 1.79540e+04 1.89446e+02 3.55648e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63268e+04 -1.99760e+03 -2.59917e+05 5.95064e+02 -1.44781e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57910e+04 -8.89902e+04 1.68159e+06 2.98625e+02 1.05901e+02 Constr. rmsd 3.07421e-06 DD step 46502999 vol min/aver 0.355 load imb.: force 8.9% pme mesh/force 1.080 Step Time 46503000 93006.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53132e+03 2.46383e+04 1.78929e+04 2.00541e+02 3.41448e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60812e+04 -2.24856e+03 -2.59371e+05 5.82840e+02 -1.44278e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52059e+04 -8.90725e+04 1.68155e+06 2.95494e+02 -7.62693e+01 Constr. rmsd 2.95405e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46503999 vol min/aver 0.360! load imb.: force 9.1% pme mesh/force 1.101 Step Time 46504000 93008.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51242e+03 2.42780e+04 1.78496e+04 2.14587e+02 3.43190e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62636e+04 -2.07451e+03 -2.59888e+05 6.01954e+02 -1.44811e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55291e+04 -8.92816e+04 1.68165e+06 2.97224e+02 5.42688e+01 Constr. rmsd 3.11564e-06 DD step 46504999 vol min/aver 0.354 load imb.: force 11.8% pme mesh/force 1.087 Step Time 46505000 93010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34514e+03 2.44786e+04 1.79708e+04 1.81717e+02 3.40161e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64274e+04 -3.30608e+03 -2.58804e+05 5.82199e+02 -1.44723e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56875e+04 -8.90354e+04 1.68169e+06 2.98072e+02 -3.50899e+02 Constr. rmsd 3.06325e-06 DD step 46505999 vol min/aver 0.344 load imb.: force 9.5% pme mesh/force 1.091 Step Time 46506000 93012.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40036e+03 2.45392e+04 1.81350e+04 2.04207e+02 3.54818e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63970e+04 -1.83446e+03 -2.59956e+05 6.53923e+02 -1.43913e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48436e+04 -8.90690e+04 1.68175e+06 2.93554e+02 6.35229e+02 Constr. rmsd 2.95623e-06 DD step 46506999 vol min/aver 0.314 load imb.: force 13.5% pme mesh/force 1.047 Step Time 46507000 93014.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43289e+03 2.40278e+04 1.78972e+04 2.07695e+02 3.46343e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63675e+04 -2.49001e+03 -2.59144e+05 5.87944e+02 -1.44649e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45722e+04 -9.00770e+04 1.68169e+06 2.92102e+02 4.05986e+01 Constr. rmsd 2.93396e-06 DD step 46507999 vol min/aver 0.312 load imb.: force 9.5% pme mesh/force 1.081 Step Time 46508000 93016.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55471e+03 2.39871e+04 1.80491e+04 1.89675e+02 3.35034e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60414e+04 -2.28255e+03 -2.59370e+05 6.66491e+02 -1.44814e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52459e+04 -8.95683e+04 1.68163e+06 2.95708e+02 -5.03105e+01 Constr. rmsd 3.07084e-06 DD step 46508999 vol min/aver 0.321 load imb.: force 10.3% pme mesh/force 1.084 Step Time 46509000 93018.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49587e+03 2.39641e+04 1.79136e+04 2.01120e+02 3.39514e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63927e+04 -2.25466e+03 -2.59996e+05 6.02448e+02 -1.45285e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55273e+04 -8.97581e+04 1.68179e+06 2.97214e+02 -2.45646e+02 Constr. rmsd 2.84772e-06 DD step 46509999 vol min/aver 0.325 load imb.: force 13.3% pme mesh/force 1.089 Step Time 46510000 93020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60846e+03 2.44942e+04 1.79500e+04 2.33433e+02 3.27112e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60987e+04 -2.58657e+03 -2.59190e+05 5.88149e+02 -1.44533e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52417e+04 -8.92913e+04 1.68181e+06 2.95685e+02 -4.98091e+02 Constr. rmsd 2.99843e-06 DD step 46510999 vol min/aver 0.311 load imb.: force 8.7% pme mesh/force 1.085 Step Time 46511000 93022.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51114e+03 2.42803e+04 1.77646e+04 1.98609e+02 3.35319e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61957e+04 -3.05814e+03 -2.58749e+05 6.14120e+02 -1.44889e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63105e+04 -8.85786e+04 1.68178e+06 3.01406e+02 -2.48120e+02 Constr. rmsd 3.03470e-06 DD step 46511999 vol min/aver 0.310 load imb.: force 8.6% pme mesh/force 1.088 Step Time 46512000 93024.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22345e+03 2.38240e+04 1.79285e+04 1.94388e+02 3.46652e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63083e+04 -2.37445e+03 -2.58998e+05 6.11952e+02 -1.44816e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48443e+04 -8.99714e+04 1.68181e+06 2.93558e+02 2.21651e+02 Constr. rmsd 3.01810e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46512999 vol min/aver 0.298! load imb.: force 13.7% pme mesh/force 1.075 Step Time 46513000 93026.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46835e+03 2.44955e+04 1.77721e+04 1.67583e+02 3.48304e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61645e+04 -2.86926e+03 -2.58477e+05 6.15320e+02 -1.44180e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49246e+04 -8.92552e+04 1.68189e+06 2.93988e+02 6.45290e+01 Constr. rmsd 2.89864e-06 DD step 46513999 vol min/aver 0.312 load imb.: force 12.6% pme mesh/force 1.119 Step Time 46514000 93028.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54620e+03 2.44582e+04 1.79160e+04 2.06066e+02 3.35905e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60109e+04 -3.04000e+03 -2.57752e+05 5.96154e+02 -1.43700e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47325e+04 -8.89672e+04 1.68174e+06 2.92960e+02 -9.18436e+02 Constr. rmsd 2.96925e-06 DD step 46514999 vol min/aver 0.293 load imb.: force 10.3% pme mesh/force 1.095 Step Time 46515000 93030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52780e+03 2.47000e+04 1.78665e+04 2.09017e+02 3.25762e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59060e+04 -2.05590e+03 -2.58835e+05 5.80163e+02 -1.43844e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48589e+04 -8.89847e+04 1.68199e+06 2.93636e+02 -2.15372e+02 Constr. rmsd 2.97330e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46515999 vol min/aver 0.288! load imb.: force 9.0% pme mesh/force 1.119 Step Time 46516000 93032.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47427e+03 2.42223e+04 1.77428e+04 1.73182e+02 3.37729e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61577e+04 -2.26522e+03 -2.58846e+05 6.40027e+02 -1.44324e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46937e+04 -8.96301e+04 1.68185e+06 2.92752e+02 1.54430e+01 Constr. rmsd 2.99893e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46516999 vol min/aver 0.289! load imb.: force 9.0% pme mesh/force 1.086 Step Time 46517000 93034.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54606e+03 2.38521e+04 1.78741e+04 1.78885e+02 3.48790e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62772e+04 -2.07282e+03 -2.59608e+05 6.43440e+02 -1.44822e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57329e+04 -8.90886e+04 1.68194e+06 2.98315e+02 2.35151e+02 Constr. rmsd 2.99405e-06 DD step 46517999 vol min/aver 0.309 load imb.: force 8.8% pme mesh/force 1.130 Step Time 46518000 93036.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57051e+03 2.42545e+04 1.79054e+04 2.01781e+02 3.43734e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61891e+04 -1.80514e+03 -2.59812e+05 6.07165e+02 -1.44451e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52569e+04 -8.91939e+04 1.68210e+06 2.95767e+02 5.54160e+02 Constr. rmsd 2.94851e-06 DD step 46518999 vol min/aver 0.303 load imb.: force 11.1% pme mesh/force 1.107 Step Time 46519000 93038.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51798e+03 2.40941e+04 1.78017e+04 1.99223e+02 3.36392e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61557e+04 -2.43032e+03 -2.58463e+05 5.82015e+02 -1.44179e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54504e+04 -8.87282e+04 1.68205e+06 2.96803e+02 -1.19003e+02 Constr. rmsd 3.11399e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46519999 vol min/aver 0.287! load imb.: force 14.1% pme mesh/force 1.055 Step Time 46520000 93040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51679e+03 2.45590e+04 1.79683e+04 2.07693e+02 3.52782e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64287e+04 -2.24591e+03 -2.59147e+05 6.20692e+02 -1.43564e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62577e+04 -8.73064e+04 1.68204e+06 3.01123e+02 1.10445e+01 Constr. rmsd 3.13504e-06 DD step 46520999 vol min/aver 0.295 load imb.: force 11.1% pme mesh/force 1.119 Step Time 46521000 93042.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51922e+03 2.42903e+04 1.78431e+04 1.92063e+02 3.42477e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64184e+04 -2.29282e+03 -2.58942e+05 6.31157e+02 -1.43916e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55918e+04 -8.83239e+04 1.68218e+06 2.97559e+02 2.74515e+02 Constr. rmsd 2.91937e-06 DD step 46521999 vol min/aver 0.313 load imb.: force 11.4% pme mesh/force 1.104 Step Time 46522000 93044.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24579e+03 2.43070e+04 1.76394e+04 1.98528e+02 3.43051e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63071e+04 -2.15212e+03 -2.59580e+05 6.05251e+02 -1.44998e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57907e+04 -8.92074e+04 1.68212e+06 2.98624e+02 1.40424e+02 Constr. rmsd 2.93981e-06 DD step 46522999 vol min/aver 0.312 load imb.: force 7.9% pme mesh/force 1.116 Step Time 46523000 93046.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38310e+03 2.44342e+04 1.78790e+04 1.79749e+02 3.55035e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64597e+04 -2.59881e+03 -2.58755e+05 6.01964e+02 -1.43866e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54356e+04 -8.84306e+04 1.68222e+06 2.96723e+02 2.61240e+01 Constr. rmsd 3.01861e-06 DD step 46523999 vol min/aver 0.311 load imb.: force 9.8% pme mesh/force 1.086 Step Time 46524000 93048.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44798e+03 2.44215e+04 1.77528e+04 1.92656e+02 3.47506e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62545e+04 -2.37091e+03 -2.58530e+05 6.63502e+02 -1.43693e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56278e+04 -8.80651e+04 1.68216e+06 2.97752e+02 -7.14492e+01 Constr. rmsd 2.93104e-06 DD step 46524999 vol min/aver 0.312 load imb.: force 8.3% pme mesh/force 1.108 Step Time 46525000 93050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49477e+03 2.43845e+04 1.78103e+04 1.99999e+02 3.42450e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64381e+04 -2.48963e+03 -2.58893e+05 5.95150e+02 -1.44036e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56743e+04 -8.83612e+04 1.68207e+06 2.98001e+02 -1.99270e+02 Constr. rmsd 2.99544e-06 DD step 46525999 vol min/aver 0.291 load imb.: force 10.1% pme mesh/force 1.107 Step Time 46526000 93052.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43437e+03 2.43367e+04 1.78037e+04 2.00441e+02 3.34373e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64294e+04 -2.34656e+03 -2.59020e+05 6.28495e+02 -1.44189e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52340e+04 -8.89553e+04 1.68206e+06 2.95644e+02 8.61497e+01 Constr. rmsd 3.11114e-06 DD step 46526999 vol min/aver 0.282 load imb.: force 10.4% pme mesh/force 1.074 Step Time 46527000 93054.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52010e+03 2.44833e+04 1.78123e+04 2.25808e+02 3.33956e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62188e+04 -2.87485e+03 -2.58258e+05 6.33502e+02 -1.43899e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53798e+04 -8.85194e+04 1.68200e+06 2.96424e+02 -5.57881e+02 Constr. rmsd 3.01340e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 46527999 vol min/aver 0.294! load imb.: force 9.7% pme mesh/force 1.067 Step Time 46528000 93056.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55531e+03 2.45532e+04 1.79682e+04 1.94801e+02 3.41797e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62797e+04 -2.49743e+03 -2.58266e+05 6.52439e+02 -1.43142e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51452e+04 -8.79969e+04 1.68217e+06 2.95169e+02 -4.24539e+02 Constr. rmsd 3.06933e-06 DD step 46528999 vol min/aver 0.295 load imb.: force 7.7% pme mesh/force 1.091 Step Time 46529000 93058.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39396e+03 2.42467e+04 1.78441e+04 1.86396e+02 3.50434e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61919e+04 -1.72179e+03 -2.58988e+05 6.08842e+02 -1.43733e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50409e+04 -8.86922e+04 1.68223e+06 2.94611e+02 1.63986e+02 Constr. rmsd 2.93103e-06 DD step 46529999 vol min/aver 0.309 load imb.: force 8.6% pme mesh/force 1.113 Step Time 46530000 93060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46439e+03 2.44903e+04 1.78425e+04 1.95100e+02 3.30769e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63778e+04 -2.06676e+03 -2.59197e+05 6.10825e+02 -1.43975e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56099e+04 -8.83652e+04 1.68218e+06 2.97656e+02 -1.25432e+02 Constr. rmsd 2.93915e-06 DD step 46530999 vol min/aver 0.288 load imb.: force 10.5% pme mesh/force 1.100 Step Time 46531000 93062.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69162e+03 2.42800e+04 1.79119e+04 1.66493e+02 3.45351e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60475e+04 -2.57062e+03 -2.57491e+05 6.16254e+02 -1.42894e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58415e+04 -8.70525e+04 1.68234e+06 2.98896e+02 -3.17111e+02 Constr. rmsd 3.15265e-06 DD step 46531999 vol min/aver 0.286 load imb.: force 11.5% pme mesh/force 1.053 Step Time 46532000 93064.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45068e+03 2.42651e+04 1.77680e+04 1.91113e+02 3.52906e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61533e+04 -2.05926e+03 -2.59251e+05 6.53368e+02 -1.44300e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59491e+04 -8.83507e+04 1.68263e+06 2.99472e+02 5.31182e+02 Constr. rmsd 2.99025e-06 DD step 46532999 vol min/aver 0.300 load imb.: force 12.9% pme mesh/force 1.040 Step Time 46533000 93066.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47911e+03 2.42208e+04 1.78070e+04 1.96331e+02 3.39940e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61296e+04 -2.55228e+03 -2.58266e+05 5.91954e+02 -1.43994e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52233e+04 -8.87710e+04 1.68267e+06 2.95587e+02 1.88440e+02 Constr. rmsd 3.00286e-06 DD step 46533999 vol min/aver 0.310 load imb.: force 10.6% pme mesh/force 1.083 Step Time 46534000 93068.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65481e+03 2.43024e+04 1.79357e+04 1.71409e+02 3.36141e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58904e+04 -2.08783e+03 -2.59538e+05 5.98753e+02 -1.44711e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50599e+04 -8.96512e+04 1.68285e+06 2.94712e+02 -1.95028e+02 Constr. rmsd 2.91058e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46534999 vol min/aver 0.329! load imb.: force 9.5% pme mesh/force 1.107 Step Time 46535000 93070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29557e+03 2.41785e+04 1.76399e+04 1.95661e+02 3.32661e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62167e+04 -2.78238e+03 -2.58927e+05 6.12937e+02 -1.45243e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46766e+04 -9.05668e+04 1.68283e+06 2.92660e+02 -4.06265e+02 Constr. rmsd 2.86542e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46535999 vol min/aver 0.353! load imb.: force 11.8% pme mesh/force 1.071 Step Time 46536000 93072.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28336e+03 2.39299e+04 1.77793e+04 2.09043e+02 3.51797e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62030e+04 -1.59570e+03 -2.60237e+05 5.95723e+02 -1.45314e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49148e+04 -9.03995e+04 1.68283e+06 2.93935e+02 4.83817e+02 Constr. rmsd 3.01908e-06 DD step 46536999 vol min/aver 0.327 load imb.: force 10.6% pme mesh/force 1.063 Step Time 46537000 93074.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43652e+03 2.42511e+04 1.79991e+04 1.85492e+02 3.49601e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63589e+04 -2.77177e+03 -2.58371e+05 6.11519e+02 -1.43804e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53080e+04 -8.84963e+04 1.68278e+06 2.96040e+02 -2.87969e+02 Constr. rmsd 2.94005e-06 DD step 46537999 vol min/aver 0.330 load imb.: force 11.8% pme mesh/force 1.043 Step Time 46538000 93076.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32878e+03 2.46429e+04 1.78429e+04 1.72308e+02 3.43180e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60272e+04 -2.01831e+03 -2.59361e+05 6.13382e+02 -1.44320e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53813e+04 -8.89391e+04 1.68284e+06 2.96432e+02 6.78699e+01 Constr. rmsd 3.04512e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46538999 vol min/aver 0.320! load imb.: force 9.1% pme mesh/force 1.050 Step Time 46539000 93078.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44204e+03 2.43000e+04 1.79358e+04 1.80281e+02 3.44647e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60525e+04 -2.59500e+03 -2.58663e+05 6.46687e+02 -1.44254e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52673e+04 -8.89870e+04 1.68286e+06 2.95822e+02 1.15634e+02 Constr. rmsd 2.94687e-06 DD step 46539999 vol min/aver 0.333 load imb.: force 13.9% pme mesh/force 1.044 Step Time 46540000 93080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46718e+03 2.42812e+04 1.79084e+04 1.71217e+02 3.45729e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61745e+04 -2.59760e+03 -2.58574e+05 6.19382e+02 -1.44093e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52322e+04 -8.88605e+04 1.68282e+06 2.95635e+02 6.20821e+01 Constr. rmsd 2.90080e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46540999 vol min/aver 0.331! load imb.: force 10.7% pme mesh/force 1.068 Step Time 46541000 93082.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59282e+03 2.44020e+04 1.77871e+04 1.79016e+02 3.49360e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62949e+04 -2.20057e+03 -2.58469e+05 6.02579e+02 -1.43317e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58422e+04 -8.74751e+04 1.68281e+06 2.98900e+02 -3.21315e+02 Constr. rmsd 3.15152e-06 DD step 46541999 vol min/aver 0.332 load imb.: force 11.3% pme mesh/force 1.036 Step Time 46542000 93084.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69542e+03 2.48776e+04 1.78313e+04 1.72041e+02 3.39701e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61146e+04 -2.07533e+03 -2.58356e+05 6.09879e+02 -1.42733e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56366e+04 -8.70966e+04 1.68273e+06 2.97799e+02 4.13666e+00 Constr. rmsd 3.04221e-06 DD step 46542999 vol min/aver 0.323 load imb.: force 8.9% pme mesh/force 1.049 Step Time 46543000 93086.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53871e+03 2.43347e+04 1.77104e+04 2.00674e+02 3.43855e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61831e+04 -2.64469e+03 -2.58628e+05 6.41023e+02 -1.44225e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50956e+04 -8.91295e+04 1.68278e+06 2.94903e+02 -1.12830e+02 Constr. rmsd 2.92492e-06 DD step 46543999 vol min/aver 0.335 load imb.: force 11.1% pme mesh/force 1.028 Step Time 46544000 93088.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42154e+03 2.43160e+04 1.79246e+04 1.82974e+02 3.39409e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62703e+04 -1.77307e+03 -2.60519e+05 6.21560e+02 -1.45161e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50149e+04 -9.01463e+04 1.68298e+06 2.94471e+02 2.25461e+02 Constr. rmsd 2.91055e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46544999 vol min/aver 0.323! load imb.: force 11.5% pme mesh/force 1.057 Step Time 46545000 93090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58533e+03 2.41807e+04 1.78106e+04 1.97999e+02 3.43894e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63037e+04 -2.45872e+03 -2.59492e+05 6.17743e+02 -1.44816e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52154e+04 -8.96003e+04 1.68300e+06 2.95544e+02 -1.06219e+02 Constr. rmsd 3.02994e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46545999 vol min/aver 0.320! load imb.: force 11.5% pme mesh/force 1.055 Step Time 46546000 93092.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42832e+03 2.41185e+04 1.77986e+04 1.62175e+02 3.44621e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59702e+04 -2.25949e+03 -2.58903e+05 6.45924e+02 -1.44592e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51705e+04 -8.94218e+04 1.68299e+06 2.95304e+02 6.25552e+01 Constr. rmsd 2.99142e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46546999 vol min/aver 0.315! load imb.: force 11.1% pme mesh/force 1.078 Step Time 46547000 93094.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71068e+03 2.44131e+04 1.79576e+04 2.03499e+02 3.32792e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61902e+04 -2.44347e+03 -2.58678e+05 6.18088e+02 -1.43700e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59780e+04 -8.77222e+04 1.68309e+06 2.99626e+02 -5.20330e+02 Constr. rmsd 3.04775e-06 DD step 46547999 vol min/aver 0.296 load imb.: force 11.7% pme mesh/force 1.049 Step Time 46548000 93096.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49501e+03 2.43692e+04 1.78284e+04 1.79597e+02 3.43213e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62965e+04 -2.44441e+03 -2.58860e+05 6.33311e+02 -1.44070e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59566e+04 -8.81137e+04 1.68310e+06 2.99512e+02 3.19252e+02 Constr. rmsd 3.06228e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46548999 vol min/aver 0.300! load imb.: force 8.8% pme mesh/force 1.080 Step Time 46549000 93098.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50198e+03 2.39492e+04 1.79447e+04 1.69650e+02 3.38644e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62173e+04 -2.23843e+03 -2.59422e+05 6.04595e+02 -1.44887e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48302e+04 -9.00567e+04 1.68313e+06 2.93483e+02 -2.10661e+02 Constr. rmsd 3.03488e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46549999 vol min/aver 0.303! load imb.: force 15.4% pme mesh/force 1.083 Step Time 46550000 93100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42684e+03 2.41597e+04 1.78748e+04 1.65568e+02 3.38558e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59716e+04 -2.32290e+03 -2.59214e+05 5.68706e+02 -1.44984e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45055e+04 -9.04782e+04 1.68315e+06 2.91745e+02 -5.01003e+02 Constr. rmsd 2.87808e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46550999 vol min/aver 0.288! load imb.: force 9.7% pme mesh/force 1.092 Step Time 46551000 93102.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36943e+03 2.39799e+04 1.78443e+04 1.95135e+02 3.43664e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59893e+04 -2.15608e+03 -2.59417e+05 5.84454e+02 -1.45174e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56897e+04 -8.94840e+04 1.68323e+06 2.98083e+02 5.22247e+02 Constr. rmsd 2.99398e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46551999 vol min/aver 0.307! load imb.: force 12.8% pme mesh/force 1.035 Step Time 46552000 93104.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39075e+03 2.39301e+04 1.78476e+04 1.81690e+02 3.42262e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62879e+04 -2.93949e+03 -2.59295e+05 6.31798e+02 -1.45543e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47666e+04 -9.07760e+04 1.68331e+06 2.93142e+02 1.54410e+02 Constr. rmsd 3.03265e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46552999 vol min/aver 0.305! load imb.: force 8.9% pme mesh/force 1.081 Step Time 46553000 93106.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53776e+03 2.44387e+04 1.78955e+04 1.98969e+02 3.50549e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62044e+04 -2.52728e+03 -2.59141e+05 6.01166e+02 -1.44286e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57026e+04 -8.85834e+04 1.68335e+06 2.98152e+02 3.03686e+02 Constr. rmsd 3.09038e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46553999 vol min/aver 0.301! load imb.: force 9.5% pme mesh/force 1.114 Step Time 46554000 93108.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48286e+03 2.47445e+04 1.77888e+04 1.57364e+02 3.39082e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61891e+04 -2.29160e+03 -2.59407e+05 5.92076e+02 -1.44353e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56240e+04 -8.87294e+04 1.68329e+06 2.97732e+02 -4.84837e+01 Constr. rmsd 2.90097e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46554999 vol min/aver 0.323! load imb.: force 10.6% pme mesh/force 1.102 Step Time 46555000 93110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34910e+03 2.42810e+04 1.79859e+04 1.95102e+02 3.39259e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60514e+04 -2.80115e+03 -2.58435e+05 6.00813e+02 -1.44380e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48202e+04 -8.95597e+04 1.68349e+06 2.93429e+02 -9.91156e+01 Constr. rmsd 3.03798e-06 DD step 46555999 vol min/aver 0.312 load imb.: force 9.7% pme mesh/force 1.112 Step Time 46556000 93112.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44654e+03 2.41981e+04 1.80321e+04 1.72712e+02 3.52575e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59345e+04 -3.40700e+03 -2.57406e+05 6.24757e+02 -1.43879e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55769e+04 -8.83017e+04 1.68350e+06 2.97480e+02 -8.39821e+01 Constr. rmsd 3.05362e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46556999 vol min/aver 0.304! load imb.: force 10.8% pme mesh/force 1.091 Step Time 46557000 93114.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47908e+03 2.42707e+04 1.77732e+04 1.82225e+02 3.49501e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61739e+04 -2.35479e+03 -2.58843e+05 5.87570e+02 -1.44236e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52257e+04 -8.90106e+04 1.68349e+06 2.95600e+02 -9.98158e+01 Constr. rmsd 3.04807e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46557999 vol min/aver 0.289! load imb.: force 10.9% pme mesh/force 1.062 Step Time 46558000 93116.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55428e+03 2.43036e+04 1.79315e+04 2.04027e+02 3.37940e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61080e+04 -2.19928e+03 -2.59210e+05 6.23403e+02 -1.44305e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56872e+04 -8.86177e+04 1.68360e+06 2.98070e+02 -1.77801e+00 Constr. rmsd 3.02855e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46558999 vol min/aver 0.305! load imb.: force 11.9% pme mesh/force 1.059 Step Time 46559000 93118.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36911e+03 2.44439e+04 1.82095e+04 1.69604e+02 3.45828e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59339e+04 -1.68782e+03 -2.60036e+05 6.07511e+02 -1.44532e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48769e+04 -8.96552e+04 1.68373e+06 2.93733e+02 2.38878e+02 Constr. rmsd 2.95809e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46559999 vol min/aver 0.317! load imb.: force 10.4% pme mesh/force 1.083 Step Time 46560000 93120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51675e+03 2.44294e+04 1.79154e+04 1.98885e+02 3.38518e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61187e+04 -2.44415e+03 -2.59731e+05 5.97448e+02 -1.45014e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47026e+04 -9.03110e+04 1.68366e+06 2.92800e+02 -4.58541e+02 Constr. rmsd 2.86224e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46560999 vol min/aver 0.344! load imb.: force 11.3% pme mesh/force 1.122 Step Time 46561000 93122.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49396e+03 2.44692e+04 1.80642e+04 1.72533e+02 3.48893e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59995e+04 -2.26430e+03 -2.59004e+05 6.59496e+02 -1.43921e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53096e+04 -8.86111e+04 1.68357e+06 2.96049e+02 8.30579e+01 Constr. rmsd 2.81962e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46561999 vol min/aver 0.328! load imb.: force 10.3% pme mesh/force 1.049 Step Time 46562000 93124.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.74100e+03 2.45275e+04 1.80822e+04 1.80922e+02 3.52808e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62322e+04 -2.16727e+03 -2.59206e+05 6.38079e+02 -1.43443e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49680e+04 -8.84752e+04 1.68352e+06 2.94221e+02 2.44743e+02 Constr. rmsd 2.98330e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46562999 vol min/aver 0.326! load imb.: force 11.8% pme mesh/force 1.095 Step Time 46563000 93126.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40670e+03 2.41501e+04 1.79467e+04 1.49319e+02 3.31244e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62092e+04 -1.76921e+03 -2.59945e+05 6.51424e+02 -1.44888e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55425e+04 -8.93460e+04 1.68354e+06 2.97295e+02 -6.71649e+01 Constr. rmsd 3.00173e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46563999 vol min/aver 0.326! load imb.: force 11.5% pme mesh/force 1.072 Step Time 46564000 93128.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40649e+03 2.37801e+04 1.79475e+04 1.91231e+02 3.40458e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60967e+04 -2.39790e+03 -2.59610e+05 5.78165e+02 -1.45604e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48680e+04 -9.07355e+04 1.68370e+06 2.93685e+02 -2.52679e+02 Constr. rmsd 2.85582e-06 DD step 46564999 vol min/aver 0.327 load imb.: force 9.0% pme mesh/force 1.074 Step Time 46565000 93130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57358e+03 2.46216e+04 1.77760e+04 1.94714e+02 3.39000e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59022e+04 -2.20309e+03 -2.59010e+05 6.31744e+02 -1.44124e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51119e+04 -8.90116e+04 1.68399e+06 2.94991e+02 -1.62409e+02 Constr. rmsd 2.88255e-06 DD step 46565999 vol min/aver 0.338 load imb.: force 8.7% pme mesh/force 1.060 Step Time 46566000 93132.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24224e+03 2.42222e+04 1.78909e+04 2.29653e+02 3.42008e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58954e+04 -2.38734e+03 -2.59877e+05 6.02168e+02 -1.45761e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50482e+04 -9.07131e+04 1.68393e+06 2.94649e+02 2.44213e+01 Constr. rmsd 2.98452e-06 DD step 46566999 vol min/aver 0.331 load imb.: force 11.1% pme mesh/force 1.067 Step Time 46567000 93134.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46565e+03 2.41908e+04 1.80455e+04 1.83119e+02 3.38413e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61510e+04 -3.28898e+03 -2.58529e+05 6.14542e+02 -1.44783e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53655e+04 -8.94179e+04 1.68394e+06 2.96348e+02 -2.76130e+01 Constr. rmsd 2.97322e-06 DD step 46567999 vol min/aver 0.294 load imb.: force 17.4% pme mesh/force 1.025 Step Time 46568000 93136.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48120e+03 2.41944e+04 1.78324e+04 1.87454e+02 3.39854e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61978e+04 -1.87525e+03 -2.59772e+05 6.64167e+02 -1.44691e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44816e+04 -9.02093e+04 1.68392e+06 2.91617e+02 1.57802e+02 Constr. rmsd 2.96786e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46568999 vol min/aver 0.332! load imb.: force 13.5% pme mesh/force 1.047 Step Time 46569000 93138.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41769e+03 2.42259e+04 1.79012e+04 1.72333e+02 3.47193e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62992e+04 -2.21598e+03 -2.59275e+05 6.10256e+02 -1.44393e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46994e+04 -8.96931e+04 1.68388e+06 2.92783e+02 2.59328e+01 Constr. rmsd 2.93847e-06 DD step 46569999 vol min/aver 0.339 load imb.: force 8.2% pme mesh/force 1.116 Step Time 46570000 93140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47762e+03 2.45111e+04 1.77206e+04 1.61230e+02 3.36413e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63267e+04 -2.73301e+03 -2.58477e+05 6.22399e+02 -1.44026e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54544e+04 -8.85713e+04 1.68387e+06 2.96824e+02 -7.67502e+02 Constr. rmsd 3.05998e-06 DD step 46570999 vol min/aver 0.334 load imb.: force 9.2% pme mesh/force 1.112 Step Time 46571000 93142.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47041e+03 2.43966e+04 1.78659e+04 2.34568e+02 3.40972e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63000e+04 -2.28756e+03 -2.59067e+05 6.31058e+02 -1.44046e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53303e+04 -8.87156e+04 1.68381e+06 2.96160e+02 -1.23315e+02 Constr. rmsd 3.08110e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46571999 vol min/aver 0.324! load imb.: force 12.4% pme mesh/force 1.095 Step Time 46572000 93144.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55883e+03 2.41065e+04 1.78045e+04 1.83443e+02 3.43254e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60186e+04 -2.45833e+03 -2.58476e+05 6.20546e+02 -1.44209e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50848e+04 -8.91242e+04 1.68398e+06 2.94846e+02 5.99782e+02 Constr. rmsd 3.00797e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46572999 vol min/aver 0.325! load imb.: force 8.5% pme mesh/force 1.089 Step Time 46573000 93146.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35397e+03 2.44937e+04 1.80160e+04 1.55125e+02 3.36181e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60175e+04 -1.62502e+03 -2.59296e+05 6.27108e+02 -1.43896e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47122e+04 -8.91839e+04 1.68401e+06 2.92851e+02 2.21299e+02 Constr. rmsd 2.89425e-06 DD step 46573999 vol min/aver 0.324 load imb.: force 10.5% pme mesh/force 1.074 Step Time 46574000 93148.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42711e+03 2.43182e+04 1.78533e+04 1.92833e+02 3.45147e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62704e+04 -2.00586e+03 -2.60356e+05 6.02817e+02 -1.45246e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51721e+04 -9.00738e+04 1.68413e+06 2.95313e+02 1.86407e+02 Constr. rmsd 2.98021e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46574999 vol min/aver 0.318! load imb.: force 8.8% pme mesh/force 1.091 Step Time 46575000 93150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52122e+03 2.40093e+04 1.78458e+04 1.75780e+02 3.44304e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64212e+04 -2.40630e+03 -2.59320e+05 6.15641e+02 -1.44694e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56722e+04 -8.90221e+04 1.68425e+06 2.97989e+02 -7.16737e+01 Constr. rmsd 3.08912e-06 DD step 46575999 vol min/aver 0.312 load imb.: force 10.7% pme mesh/force 1.088 Step Time 46576000 93152.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58303e+03 2.46228e+04 1.79634e+04 2.24979e+02 3.45608e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61645e+04 -2.46647e+03 -2.59209e+05 6.86199e+02 -1.43974e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56455e+04 -8.83289e+04 1.68423e+06 2.97847e+02 2.35139e+02 Constr. rmsd 2.96647e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 46576999 vol min/aver 0.313! load imb.: force 10.9% pme mesh/force 1.114 Step Time 46577000 93154.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50925e+03 2.42382e+04 1.79557e+04 2.12380e+02 3.37786e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61955e+04 -2.33632e+03 -2.59323e+05 6.37675e+02 -1.44533e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63538e+04 -8.81790e+04 1.68438e+06 3.01638e+02 9.53861e+01 Constr. rmsd 3.09796e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46577999 vol min/aver 0.331! load imb.: force 13.3% pme mesh/force 1.110 Step Time 46578000 93156.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62997e+03 2.43780e+04 1.78361e+04 1.55782e+02 3.49286e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58658e+04 -2.27725e+03 -2.58968e+05 6.08786e+02 -1.44278e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56560e+04 -8.86223e+04 1.68457e+06 2.97903e+02 2.07750e+02 Constr. rmsd 3.05830e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46578999 vol min/aver 0.325! load imb.: force 11.1% pme mesh/force 1.073 Step Time 46579000 93158.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33840e+03 2.51320e+04 1.79773e+04 1.79263e+02 3.49933e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58314e+04 -2.10172e+03 -2.58637e+05 5.69149e+02 -1.43212e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56362e+04 -8.75760e+04 1.68446e+06 2.97797e+02 8.14120e+02 Constr. rmsd 3.03032e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46579999 vol min/aver 0.314! load imb.: force 11.2% pme mesh/force 1.039 Step Time 46580000 93160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45040e+03 2.41471e+04 1.78273e+04 2.01640e+02 3.46364e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59887e+04 -2.37147e+03 -2.58380e+05 6.02756e+02 -1.44070e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52803e+04 -8.87900e+04 1.68442e+06 2.95892e+02 4.84981e+02 Constr. rmsd 3.05283e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46580999 vol min/aver 0.307! load imb.: force 10.7% pme mesh/force 1.099 Step Time 46581000 93162.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55702e+03 2.42669e+04 1.80397e+04 1.73287e+02 3.31744e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58935e+04 -1.91428e+03 -2.60174e+05 6.43609e+02 -1.45197e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54031e+04 -8.97943e+04 1.68441e+06 2.96549e+02 -5.09091e+02 Constr. rmsd 2.89989e-06 DD step 46581999 vol min/aver 0.313 load imb.: force 11.8% pme mesh/force 1.047 Step Time 46582000 93164.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48248e+03 2.45796e+04 1.79695e+04 1.91271e+02 3.46772e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60089e+04 -2.63134e+03 -2.58392e+05 5.95684e+02 -1.43728e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56953e+04 -8.80328e+04 1.68452e+06 2.98113e+02 6.36001e+01 Constr. rmsd 3.01968e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46582999 vol min/aver 0.323! load imb.: force 9.1% pme mesh/force 1.061 Step Time 46583000 93166.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58192e+03 2.45082e+04 1.79275e+04 1.70385e+02 3.52393e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62278e+04 -2.16055e+03 -2.58862e+05 5.91306e+02 -1.43491e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64308e+04 -8.70604e+04 1.68447e+06 3.02050e+02 -1.26320e+02 Constr. rmsd 3.07967e-06 DD step 46583999 vol min/aver 0.322 load imb.: force 13.6% pme mesh/force 1.086 Step Time 46584000 93168.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56991e+03 2.47737e+04 1.80356e+04 1.91007e+02 3.51495e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61303e+04 -2.89675e+03 -2.58318e+05 6.34594e+02 -1.43365e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60006e+04 -8.73645e+04 1.68451e+06 2.99747e+02 -2.16921e+01 Constr. rmsd 3.04397e-06 DD step 46584999 vol min/aver 0.293 load imb.: force 9.3% pme mesh/force 1.084 Step Time 46585000 93170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41578e+03 2.43070e+04 1.79361e+04 1.99383e+02 3.45182e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59719e+04 -2.35442e+03 -2.58892e+05 5.89081e+02 -1.44375e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54387e+04 -8.89364e+04 1.68448e+06 2.96740e+02 2.07107e+02 Constr. rmsd 3.01361e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46585999 vol min/aver 0.292! load imb.: force 14.7% pme mesh/force 1.030 Step Time 46586000 93172.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61517e+03 2.43805e+04 1.77976e+04 1.85190e+02 3.43454e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65372e+04 -2.18208e+03 -2.59705e+05 5.67928e+02 -1.44369e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50585e+04 -8.93101e+04 1.68455e+06 2.94705e+02 -3.63180e+01 Constr. rmsd 3.08153e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46586999 vol min/aver 0.307! load imb.: force 13.1% pme mesh/force 1.078 Step Time 46587000 93174.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48229e+03 2.44104e+04 1.79390e+04 2.00379e+02 3.37318e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63114e+04 -2.37387e+03 -2.59498e+05 6.05244e+02 -1.44550e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47494e+04 -8.98003e+04 1.68453e+06 2.93050e+02 1.01757e+02 Constr. rmsd 2.98036e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46587999 vol min/aver 0.325! load imb.: force 10.1% pme mesh/force 1.080 Step Time 46588000 93176.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53310e+03 2.43984e+04 1.78376e+04 2.08705e+02 3.38711e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61225e+04 -2.07917e+03 -2.59405e+05 5.88754e+02 -1.44408e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49824e+04 -8.94253e+04 1.68458e+06 2.94298e+02 1.59272e+02 Constr. rmsd 3.01949e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46588999 vol min/aver 0.315! load imb.: force 11.7% pme mesh/force 1.054 Step Time 46589000 93178.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47811e+03 2.40991e+04 1.78332e+04 2.08866e+02 3.46593e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61641e+04 -2.35541e+03 -2.59010e+05 6.10167e+02 -1.44506e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51457e+04 -8.93607e+04 1.68465e+06 2.95171e+02 1.11163e+02 Constr. rmsd 2.97864e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46589999 vol min/aver 0.322! load imb.: force 11.5% pme mesh/force 1.072 Step Time 46590000 93180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43703e+03 2.41191e+04 1.78340e+04 1.85300e+02 3.48142e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61077e+04 -9.27759e+02 -2.60271e+05 6.04524e+02 -1.44430e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50567e+04 -8.93734e+04 1.68463e+06 2.94695e+02 5.97923e+02 Constr. rmsd 3.05647e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 46590999 vol min/aver 0.331! load imb.: force 11.6% pme mesh/force 1.112 Step Time 46591000 93182.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49397e+03 2.46351e+04 1.77765e+04 2.01693e+02 3.40392e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59736e+04 -2.57881e+03 -2.58700e+05 6.18107e+02 -1.44176e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56283e+04 -8.85474e+04 1.68462e+06 2.97754e+02 2.65841e+01 Constr. rmsd 2.99549e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46591999 vol min/aver 0.344! load imb.: force 10.0% pme mesh/force 1.042 Step Time 46592000 93184.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50205e+03 2.44890e+04 1.79016e+04 2.28641e+02 3.44434e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61569e+04 -1.43625e+03 -2.59796e+05 6.15624e+02 -1.43894e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52974e+04 -8.85969e+04 1.68483e+06 2.95983e+02 9.06235e+02 Constr. rmsd 2.91888e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46592999 vol min/aver 0.354! load imb.: force 13.6% pme mesh/force 1.062 Step Time 46593000 93186.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68026e+03 2.41299e+04 1.78606e+04 1.72855e+02 3.52208e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61622e+04 -2.12846e+03 -2.59484e+05 6.47010e+02 -1.44438e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57415e+04 -8.86964e+04 1.68486e+06 2.98360e+02 3.75447e+02 Constr. rmsd 3.06265e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46593999 vol min/aver 0.340! load imb.: force 10.7% pme mesh/force 1.043 Step Time 46594000 93188.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57264e+03 2.46050e+04 1.79880e+04 1.89895e+02 3.36816e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59244e+04 -2.64245e+03 -2.58626e+05 6.06308e+02 -1.44014e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50694e+04 -8.89445e+04 1.68491e+06 2.94763e+02 -3.78851e+02 Constr. rmsd 2.94804e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46594999 vol min/aver 0.332! load imb.: force 10.1% pme mesh/force 1.075 Step Time 46595000 93190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72157e+03 2.44582e+04 1.80445e+04 1.65828e+02 3.33310e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59241e+04 -2.98954e+03 -2.57843e+05 6.29718e+02 -1.43555e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57429e+04 -8.78123e+04 1.68488e+06 2.98368e+02 -2.21432e+02 Constr. rmsd 3.15727e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46595999 vol min/aver 0.326! load imb.: force 10.6% pme mesh/force 1.095 Step Time 46596000 93192.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26004e+03 2.43410e+04 1.81047e+04 1.95145e+02 3.50834e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58364e+04 -2.42632e+03 -2.58636e+05 6.67667e+02 -1.44149e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52281e+04 -8.89207e+04 1.68482e+06 2.95612e+02 2.78700e+02 Constr. rmsd 3.07268e-06 DD step 46596999 vol min/aver 0.344 load imb.: force 10.7% pme mesh/force 1.113 Step Time 46597000 93194.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52322e+03 2.42168e+04 1.80281e+04 1.79699e+02 3.40575e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60537e+04 -2.53870e+03 -2.59237e+05 6.14339e+02 -1.44754e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41992e+04 -9.05546e+04 1.68505e+06 2.90105e+02 -1.69841e+02 Constr. rmsd 2.94252e-06 DD step 46597999 vol min/aver 0.343 load imb.: force 10.3% pme mesh/force 1.074 Step Time 46598000 93196.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47607e+03 2.42277e+04 1.80729e+04 1.58157e+02 3.47853e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60987e+04 -2.12207e+03 -2.58824e+05 6.17479e+02 -1.43816e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61080e+04 -8.77082e+04 1.68495e+06 3.00322e+02 -5.31279e+02 Constr. rmsd 3.08919e-06 DD step 46598999 vol min/aver 0.336 load imb.: force 10.1% pme mesh/force 1.069 Step Time 46599000 93198.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52484e+03 2.42848e+04 1.78731e+04 2.43317e+02 3.36171e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59394e+04 -1.93171e+03 -2.58987e+05 6.24792e+02 -1.44067e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54098e+04 -8.86573e+04 1.68486e+06 2.96585e+02 -3.48478e+00 Constr. rmsd 3.10903e-06 DD step 46599999 vol min/aver 0.352 load imb.: force 10.8% pme mesh/force 1.075 Step Time 46600000 93200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43978e+03 2.43806e+04 1.80267e+04 2.21068e+02 3.46080e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60827e+04 -2.88572e+03 -2.59040e+05 6.06769e+02 -1.44708e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47337e+04 -8.99740e+04 1.68503e+06 2.92966e+02 -3.44547e+02 Constr. rmsd 2.98069e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 46600999 vol min/aver 0.338! load imb.: force 9.1% pme mesh/force 1.072 Step Time 46601000 93202.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24609e+03 2.41667e+04 1.78669e+04 1.51406e+02 3.38771e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60462e+04 -1.85829e+03 -2.59759e+05 6.09750e+02 -1.45143e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46113e+04 -9.05314e+04 1.68515e+06 2.92311e+02 2.85814e+02 Constr. rmsd 2.97460e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46601999 vol min/aver 0.349! load imb.: force 11.6% pme mesh/force 1.089 Step Time 46602000 93204.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40745e+03 2.43213e+04 1.79840e+04 1.91083e+02 3.41733e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61293e+04 -2.59545e+03 -2.58319e+05 6.22765e+02 -1.43841e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55874e+04 -8.82537e+04 1.68514e+06 2.97535e+02 1.41082e+02 Constr. rmsd 2.99026e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46602999 vol min/aver 0.346! load imb.: force 8.3% pme mesh/force 1.133 Step Time 46603000 93206.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44958e+03 2.44955e+04 1.80237e+04 1.65317e+02 3.47811e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58970e+04 -1.76368e+03 -2.59642e+05 6.25503e+02 -1.44271e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59405e+04 -8.83308e+04 1.68510e+06 2.99426e+02 1.04408e+02 Constr. rmsd 2.93466e-06 DD step 46603999 vol min/aver 0.347 load imb.: force 11.4% pme mesh/force 1.070 Step Time 46604000 93208.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45359e+03 2.41991e+04 1.79125e+04 1.73646e+02 3.39478e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60209e+04 -2.72973e+03 -2.58672e+05 5.94261e+02 -1.44653e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50544e+04 -8.95989e+04 1.68512e+06 2.94683e+02 -1.52996e+02 Constr. rmsd 3.06552e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 46604999 vol min/aver 0.336! load imb.: force 9.4% pme mesh/force 1.077 Step Time 46605000 93210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63315e+03 2.45935e+04 1.80237e+04 1.77180e+02 3.45209e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61044e+04 -2.64520e+03 -2.58576e+05 6.34005e+02 -1.43603e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50928e+04 -8.85102e+04 1.68532e+06 2.94888e+02 6.18125e+00 Constr. rmsd 2.99573e-06 DD step 46605999 vol min/aver 0.322 load imb.: force 10.9% pme mesh/force 1.055 Step Time 46606000 93212.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48376e+03 2.46887e+04 1.81179e+04 1.73637e+02 3.55355e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57893e+04 -3.01838e+03 -2.57664e+05 5.86892e+02 -1.43289e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48158e+04 -8.84729e+04 1.68514e+06 2.93406e+02 -3.60365e+02 Constr. rmsd 2.92480e-06 DD step 46606999 vol min/aver 0.319 load imb.: force 9.8% pme mesh/force 1.067 Step Time 46607000 93214.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38299e+03 2.43824e+04 1.79353e+04 1.94324e+02 3.47563e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62106e+04 -2.42244e+03 -2.58088e+05 5.99902e+02 -1.43329e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55675e+04 -8.77617e+04 1.68510e+06 2.97429e+02 2.11263e+02 Constr. rmsd 3.00521e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46607999 vol min/aver 0.332! load imb.: force 11.6% pme mesh/force 1.041 Step Time 46608000 93216.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62378e+03 2.45213e+04 1.79245e+04 1.59932e+02 3.43990e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60106e+04 -1.55958e+03 -2.59073e+05 5.95999e+02 -1.43357e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52268e+04 -8.81298e+04 1.68525e+06 2.95606e+02 3.34520e+02 Constr. rmsd 2.86031e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46608999 vol min/aver 0.355! load imb.: force 10.3% pme mesh/force 1.047 Step Time 46609000 93218.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61313e+03 2.43083e+04 1.79832e+04 1.82736e+02 3.50709e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61574e+04 -2.28810e+03 -2.58353e+05 6.45010e+02 -1.43244e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51183e+04 -8.81258e+04 1.68538e+06 2.95025e+02 -1.60967e+02 Constr. rmsd 2.95234e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 46609999 vol min/aver 0.331! load imb.: force 13.4% pme mesh/force 1.032 Step Time 46610000 93220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41353e+03 2.42555e+04 1.79570e+04 1.80602e+02 3.39777e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57250e+04 -1.86342e+03 -2.58967e+05 6.18361e+02 -1.44283e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53156e+04 -8.89673e+04 1.68530e+06 2.96081e+02 6.08014e+02 Constr. rmsd 2.87214e-06 DD step 46610999 vol min/aver 0.328 load imb.: force 9.1% pme mesh/force 1.055 Step Time 46611000 93222.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53776e+03 2.42360e+04 1.79255e+04 1.61999e+02 3.47712e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60634e+04 -2.02456e+03 -2.59002e+05 6.29603e+02 -1.43995e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55312e+04 -8.84636e+04 1.68546e+06 2.97235e+02 1.44846e+01 Constr. rmsd 3.08929e-06 DD step 46611999 vol min/aver 0.326 load imb.: force 9.7% pme mesh/force 1.066 Step Time 46612000 93224.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48412e+03 2.36663e+04 1.78008e+04 1.72911e+02 3.45808e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62160e+04 -1.69258e+03 -2.60432e+05 6.24466e+02 -1.45702e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54748e+04 -9.02272e+04 1.68544e+06 2.96933e+02 2.62891e+02 Constr. rmsd 3.03161e-06 DD step 46612999 vol min/aver 0.316 load imb.: force 8.1% pme mesh/force 1.034 Step Time 46613000 93226.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46721e+03 2.41594e+04 1.81321e+04 1.71260e+02 3.49825e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61244e+04 -2.66015e+03 -2.59137e+05 6.14694e+02 -1.44630e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54145e+04 -8.92150e+04 1.68542e+06 2.96610e+02 -3.40774e+00 Constr. rmsd 2.95227e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 46613999 vol min/aver 0.325! load imb.: force 9.9% pme mesh/force 1.068 Step Time 46614000 93228.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48020e+03 2.43363e+04 1.78777e+04 1.73514e+02 3.47536e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63659e+04 -2.15363e+03 -2.59526e+05 6.41013e+02 -1.44330e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54198e+04 -8.89099e+04 1.68558e+06 2.96638e+02 7.02947e+01 Constr. rmsd 3.12754e-06 DD step 46614999 vol min/aver 0.335 load imb.: force 14.0% pme mesh/force 1.099 Step Time 46615000 93230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52340e+03 2.42548e+04 1.80128e+04 1.94260e+02 3.34586e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58750e+04 -1.88175e+03 -2.59548e+05 6.23502e+02 -1.44600e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52856e+04 -8.93143e+04 1.68563e+06 2.95920e+02 -3.30054e+02 Constr. rmsd 3.00454e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 46615999 vol min/aver 0.336! load imb.: force 10.1% pme mesh/force 1.066 Step Time 46616000 93232.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39032e+03 2.40166e+04 1.78560e+04 1.68127e+02 3.40972e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61063e+04 -2.21877e+03 -2.59460e+05 5.93094e+02 -1.45138e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46906e+04 -9.04477e+04 1.68559e+06 2.92735e+02 -4.34774e+00 Constr. rmsd 2.91937e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46616999 vol min/aver 0.350! load imb.: force 9.6% pme mesh/force 1.100 Step Time 46617000 93234.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47594e+03 2.38272e+04 1.81277e+04 2.07718e+02 3.38724e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60155e+04 -2.03152e+03 -2.59870e+05 5.51457e+02 -1.45309e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46274e+04 -9.06818e+04 1.68577e+06 2.92397e+02 -3.04614e+02 Constr. rmsd 3.09433e-06 DD step 46617999 vol min/aver 0.351 load imb.: force 12.3% pme mesh/force 1.084 Step Time 46618000 93236.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41642e+03 2.40568e+04 1.81020e+04 2.00296e+02 3.43619e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62972e+04 -1.64098e+03 -2.60681e+05 5.70796e+02 -1.45242e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54040e+04 -8.98384e+04 1.68575e+06 2.96554e+02 4.41482e+02 Constr. rmsd 3.01632e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46618999 vol min/aver 0.343! load imb.: force 8.9% pme mesh/force 1.062 Step Time 46619000 93238.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58322e+03 2.44197e+04 1.80821e+04 1.69046e+02 3.44998e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60788e+04 -2.43385e+03 -2.58833e+05 6.65334e+02 -1.43818e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46042e+04 -8.92140e+04 1.68578e+06 2.92273e+02 1.14841e+02 Constr. rmsd 3.07033e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 46619999 vol min/aver 0.320! load imb.: force 10.6% pme mesh/force 1.084 Step Time 46620000 93240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43719e+03 2.43004e+04 1.79161e+04 2.08235e+02 3.44803e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59817e+04 -2.19472e+03 -2.59663e+05 6.04421e+02 -1.44962e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45187e+04 -9.04431e+04 1.68580e+06 2.91816e+02 1.09413e+02 Constr. rmsd 2.96832e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 46620999 vol min/aver 0.318! load imb.: force 9.8% pme mesh/force 1.093 Step Time 46621000 93242.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72069e+03 2.41367e+04 1.80125e+04 2.00830e+02 3.47719e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59940e+04 -2.66220e+03 -2.59063e+05 6.28368e+02 -1.44555e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51370e+04 -8.94179e+04 1.68596e+06 2.95125e+02 2.08736e+02 Constr. rmsd 2.89978e-06 DD step 46621999 vol min/aver 0.319 load imb.: force 16.1% pme mesh/force 1.057 Step Time 46622000 93244.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69797e+03 2.44522e+04 1.80395e+04 1.73507e+02 3.36467e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62438e+04 -2.23621e+03 -2.59909e+05 6.08865e+02 -1.44565e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54726e+04 -8.90920e+04 1.68612e+06 2.96921e+02 -3.68887e+01 Constr. rmsd 2.96944e-06 DD step 46622999 vol min/aver 0.322 load imb.: force 18.0% pme mesh/force 1.021 Step Time 46623000 93246.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52988e+03 2.41689e+04 1.80949e+04 1.88277e+02 3.42532e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61432e+04 -2.74676e+03 -2.59554e+05 6.29692e+02 -1.45121e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52076e+04 -8.99133e+04 1.68612e+06 2.95503e+02 -2.58650e+02 Constr. rmsd 2.90678e-06 DD step 46623999 vol min/aver 0.325 load imb.: force 8.9% pme mesh/force 1.084 Step Time 46624000 93248.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57455e+03 2.42526e+04 1.81140e+04 2.14653e+02 3.49205e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60599e+04 -2.57361e+03 -2.59256e+05 6.44236e+02 -1.44477e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51146e+04 -8.93628e+04 1.68615e+06 2.95005e+02 -1.48653e+02 Constr. rmsd 2.90279e-06 DD step 46624999 vol min/aver 0.320 load imb.: force 10.1% pme mesh/force 1.084 Step Time 46625000 93250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43807e+03 2.44220e+04 1.79749e+04 2.07689e+02 3.50118e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61072e+04 -2.97435e+03 -2.57973e+05 6.36776e+02 -1.43660e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49579e+04 -8.87018e+04 1.68604e+06 2.94166e+02 -2.73680e+02 Constr. rmsd 2.89973e-06 DD step 46625999 vol min/aver 0.319 load imb.: force 11.7% pme mesh/force 1.087 Step Time 46626000 93252.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62231e+03 2.42587e+04 1.78168e+04 1.85632e+02 3.36500e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60968e+04 -2.92595e+03 -2.59035e+05 6.32300e+02 -1.44984e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56739e+04 -8.93101e+04 1.68608e+06 2.97998e+02 -2.61788e+02 Constr. rmsd 2.96437e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 46626999 vol min/aver 0.314! load imb.: force 12.3% pme mesh/force 1.077 Step Time 46627000 93254.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45635e+03 2.44915e+04 1.78791e+04 1.68196e+02 3.35731e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61337e+04 -2.52591e+03 -2.59475e+05 6.08827e+02 -1.44906e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59615e+04 -8.89445e+04 1.68625e+06 2.99538e+02 -9.90192e+01 Constr. rmsd 3.11213e-06 DD step 46627999 vol min/aver 0.311 load imb.: force 9.1% pme mesh/force 1.093 Step Time 46628000 93256.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27030e+03 2.42575e+04 1.81587e+04 1.75082e+02 3.49768e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60854e+04 -3.23221e+03 -2.57770e+05 6.27418e+02 -1.43930e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59817e+04 -8.79488e+04 1.68622e+06 2.99646e+02 2.33678e+02 Constr. rmsd 2.91778e-06 DD step 46628999 vol min/aver 0.306 load imb.: force 10.2% pme mesh/force 1.066 Step Time 46629000 93258.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28045e+03 2.41674e+04 1.79426e+04 1.64045e+02 3.45219e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61012e+04 -2.64039e+03 -2.59181e+05 6.47517e+02 -1.45066e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54723e+04 -8.95934e+04 1.68629e+06 2.96920e+02 -2.92729e+02 Constr. rmsd 2.99193e-06 DD step 46629999 vol min/aver 0.318 load imb.: force 8.8% pme mesh/force 1.113 Step Time 46630000 93260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46203e+03 2.42712e+04 1.80756e+04 2.03874e+02 3.39364e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60160e+04 -2.19222e+03 -2.59524e+05 6.22680e+02 -1.44671e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52340e+04 -8.94369e+04 1.68648e+06 2.95644e+02 1.79887e+02 Constr. rmsd 3.04052e-06 DD step 46630999 vol min/aver 0.348 load imb.: force 10.9% pme mesh/force 1.078 Step Time 46631000 93262.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52799e+03 2.46550e+04 1.79557e+04 2.30435e+02 3.35824e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62109e+04 -2.15466e+03 -2.59861e+05 6.25060e+02 -1.44452e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50051e+04 -8.94470e+04 1.68650e+06 2.94419e+02 4.13887e+02 Constr. rmsd 3.01662e-06 DD step 46631999 vol min/aver 0.347 load imb.: force 15.8% pme mesh/force 1.035 Step Time 46632000 93264.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42507e+03 2.42541e+04 1.79943e+04 1.96186e+02 3.44274e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60901e+04 -2.83420e+03 -2.58612e+05 6.44764e+02 -1.44399e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57640e+04 -8.86354e+04 1.68637e+06 2.98481e+02 2.26928e+02 Constr. rmsd 3.01071e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 46632999 vol min/aver 0.347! load imb.: force 9.3% pme mesh/force 1.076 Step Time 46633000 93266.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60227e+03 2.46024e+04 1.79167e+04 1.72883e+02 3.49871e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62264e+04 -2.18913e+03 -2.58731e+05 6.09326e+02 -1.43291e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57117e+04 -8.75794e+04 1.68631e+06 2.98201e+02 2.02621e+02 Constr. rmsd 3.09628e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 46633999 vol min/aver 0.348! load imb.: force 10.4% pme mesh/force 1.083 Step Time 46634000 93268.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41960e+03 2.44675e+04 1.78301e+04 2.14651e+02 3.50950e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64487e+04 -2.20940e+03 -2.59137e+05 6.12630e+02 -1.43843e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59579e+04 -8.78855e+04 1.68629e+06 2.99519e+02 7.84149e+01 Constr. rmsd 3.01861e-06 DD step 46634999 vol min/aver 0.325 load imb.: force 10.2% pme mesh/force 1.077 Step Time 46635000 93270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56197e+03 2.44994e+04 1.79770e+04 1.74154e+02 3.41799e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62377e+04 -2.32354e+03 -2.58829e+05 6.10135e+02 -1.43674e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62923e+04 -8.73821e+04 1.68628e+06 3.01309e+02 -3.71382e+02 Constr. rmsd 3.09427e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 46635999 vol min/aver 0.340! load imb.: force 10.1% pme mesh/force 1.065 Step Time 46636000 93272.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42481e+03 2.43763e+04 1.79280e+04 1.62239e+02 3.41955e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61328e+04 -1.72633e+03 -2.58666e+05 6.29018e+02 -1.43320e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62232e+04 -8.70967e+04 1.68613e+06 3.00939e+02 7.81221e+01 Constr. rmsd 3.05271e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46636999 vol min/aver 0.338! load imb.: force 11.5% pme mesh/force 1.026 Step Time 46637000 93274.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46090e+03 2.45413e+04 1.81254e+04 1.57637e+02 3.39104e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59119e+04 -2.89007e+03 -2.57787e+05 6.09341e+02 -1.43480e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61136e+04 -8.73664e+04 1.68636e+06 3.00352e+02 -2.23331e+02 Constr. rmsd 3.07169e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46637999 vol min/aver 0.338! load imb.: force 9.1% pme mesh/force 1.058 Step Time 46638000 93276.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68419e+03 2.42681e+04 1.79107e+04 1.73541e+02 3.33135e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60789e+04 -1.93431e+03 -2.59533e+05 6.27947e+02 -1.44392e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55485e+04 -8.88437e+04 1.68648e+06 2.97328e+02 5.86769e+01 Constr. rmsd 2.99208e-06 DD step 46638999 vol min/aver 0.333 load imb.: force 11.6% pme mesh/force 1.091 Step Time 46639000 93278.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49079e+03 2.42477e+04 1.80063e+04 1.83857e+02 3.36064e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60386e+04 -2.44022e+03 -2.59150e+05 5.98292e+02 -1.44664e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58188e+04 -8.88451e+04 1.68651e+06 2.98774e+02 -2.35479e+02 Constr. rmsd 2.91751e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46639999 vol min/aver 0.339! load imb.: force 13.7% pme mesh/force 1.096 Step Time 46640000 93280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45864e+03 2.44211e+04 1.79736e+04 1.81910e+02 3.45532e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60618e+04 -2.87317e+03 -2.58391e+05 6.81345e+02 -1.44031e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46064e+04 -8.94245e+04 1.68661e+06 2.92285e+02 -3.61537e+02 Constr. rmsd 2.88274e-06 DD step 46640999 vol min/aver 0.299 load imb.: force 11.2% pme mesh/force 1.093 Step Time 46641000 93282.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58286e+03 2.39979e+04 1.79204e+04 1.68562e+02 3.37289e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58765e+04 -2.56894e+03 -2.58858e+05 6.20082e+02 -1.44888e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47796e+04 -9.01086e+04 1.68663e+06 2.93212e+02 -2.51005e+02 Constr. rmsd 2.92967e-06 DD step 46641999 vol min/aver 0.296 load imb.: force 15.2% pme mesh/force 1.096 Step Time 46642000 93284.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38828e+03 2.43664e+04 1.80222e+04 2.24012e+02 3.45941e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59243e+04 -2.65061e+03 -2.58053e+05 6.39243e+02 -1.43679e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51185e+04 -8.85610e+04 1.68657e+06 2.95026e+02 1.52017e+02 Constr. rmsd 2.96290e-06 DD step 46642999 vol min/aver 0.279 load imb.: force 9.8% pme mesh/force 1.156 Step Time 46643000 93286.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53506e+03 2.42689e+04 1.78540e+04 1.96275e+02 3.46602e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60332e+04 -2.45971e+03 -2.58959e+05 6.22104e+02 -1.44443e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58472e+04 -8.85959e+04 1.68664e+06 2.98926e+02 -4.61391e+02 Constr. rmsd 3.06502e-06 DD step 46643999 vol min/aver 0.294 load imb.: force 10.8% pme mesh/force 1.089 Step Time 46644000 93288.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63181e+03 2.41719e+04 1.79737e+04 2.21181e+02 3.46795e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59117e+04 -2.00111e+03 -2.58619e+05 6.15853e+02 -1.43626e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53756e+04 -8.82503e+04 1.68661e+06 2.96402e+02 8.89078e+01 Constr. rmsd 3.02777e-06 DD step 46644999 vol min/aver 0.277 load imb.: force 12.5% pme mesh/force 1.043 Step Time 46645000 93290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49558e+03 2.40418e+04 1.78549e+04 1.87986e+02 3.42963e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62465e+04 -2.84598e+03 -2.58645e+05 6.25392e+02 -1.44609e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58436e+04 -8.87652e+04 1.68679e+06 2.98907e+02 -7.99369e+01 Constr. rmsd 3.06994e-06 DD step 46645999 vol min/aver 0.269 load imb.: force 10.1% pme mesh/force 1.127 Step Time 46646000 93292.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49667e+03 2.41342e+04 1.80337e+04 1.64596e+02 3.46590e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61499e+04 -2.26207e+03 -2.59196e+05 6.02794e+02 -1.44410e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51060e+04 -8.93038e+04 1.68682e+06 2.94959e+02 5.06938e-01 Constr. rmsd 3.03451e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 46646999 vol min/aver 0.252! load imb.: force 9.0% pme mesh/force 1.090 Step Time 46647000 93294.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60748e+03 2.40288e+04 1.80374e+04 1.71508e+02 3.55981e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61754e+04 -2.09792e+03 -2.58938e+05 6.31367e+02 -1.43824e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47488e+04 -8.90751e+04 1.68683e+06 2.93047e+02 8.81170e+01 Constr. rmsd 2.94823e-06 DD step 46647999 vol min/aver 0.270 load imb.: force 9.0% pme mesh/force 1.156 Step Time 46648000 93296.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44204e+03 2.46754e+04 1.79884e+04 1.73564e+02 3.35708e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61979e+04 -2.23031e+03 -2.59422e+05 6.50319e+02 -1.44168e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50236e+04 -8.91440e+04 1.68699e+06 2.94518e+02 6.29546e+00 Constr. rmsd 2.85307e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46648999 vol min/aver 0.283! load imb.: force 14.4% pme mesh/force 1.081 Step Time 46649000 93298.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45039e+03 2.42544e+04 1.80562e+04 2.02388e+02 3.35587e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60991e+04 -2.88625e+03 -2.58102e+05 6.22359e+02 -1.43947e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56955e+04 -8.82517e+04 1.68687e+06 2.98114e+02 -5.47227e+02 Constr. rmsd 3.16324e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46649999 vol min/aver 0.292! load imb.: force 9.8% pme mesh/force 1.100 Step Time 46650000 93300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60216e+03 2.43621e+04 1.78957e+04 1.97605e+02 3.36624e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59326e+04 -2.23718e+03 -2.59008e+05 5.91389e+02 -1.44297e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53659e+04 -8.89311e+04 1.68700e+06 2.96350e+02 2.44793e+01 Constr. rmsd 3.06898e-06 DD step 46650999 vol min/aver 0.301 load imb.: force 11.0% pme mesh/force 1.064 Step Time 46651000 93302.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39784e+03 2.39253e+04 1.79340e+04 2.11253e+02 3.44543e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60958e+04 -2.56926e+03 -2.58865e+05 6.26160e+02 -1.44799e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57655e+04 -8.90331e+04 1.68708e+06 2.98489e+02 2.85414e+02 Constr. rmsd 3.03608e-06 DD step 46651999 vol min/aver 0.292 load imb.: force 9.6% pme mesh/force 1.068 Step Time 46652000 93304.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47533e+03 2.39781e+04 1.79144e+04 2.30680e+02 3.48316e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60036e+04 -2.64611e+03 -2.59133e+05 6.24675e+02 -1.45069e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50647e+04 -9.00043e+04 1.68714e+06 2.94738e+02 3.30573e+01 Constr. rmsd 2.95390e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 46652999 vol min/aver 0.301! load imb.: force 9.7% pme mesh/force 1.128 Step Time 46653000 93306.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46764e+03 2.41318e+04 1.79552e+04 2.03510e+02 3.40044e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60222e+04 -2.50814e+03 -2.59346e+05 6.15837e+02 -1.45057e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52912e+04 -8.97660e+04 1.68728e+06 2.95950e+02 -3.47975e+01 Constr. rmsd 2.99712e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46653999 vol min/aver 0.295! load imb.: force 12.6% pme mesh/force 1.080 Step Time 46654000 93308.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57909e+03 2.43666e+04 1.80001e+04 2.23749e+02 3.42527e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58354e+04 -2.38176e+03 -2.59140e+05 6.07566e+02 -1.44483e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48090e+04 -8.96745e+04 1.68733e+06 2.93369e+02 -3.78273e+02 Constr. rmsd 3.16015e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46654999 vol min/aver 0.292! load imb.: force 14.7% pme mesh/force 1.123 Step Time 46655000 93310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52248e+03 2.43803e+04 1.79978e+04 1.68358e+02 3.48399e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60326e+04 -2.52066e+03 -2.59210e+05 5.97802e+02 -1.44547e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55650e+04 -8.89819e+04 1.68725e+06 2.97416e+02 1.93432e+02 Constr. rmsd 2.97481e-06 DD step 46655999 vol min/aver 0.302 load imb.: force 12.5% pme mesh/force 1.086 Step Time 46656000 93312.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65766e+03 2.44882e+04 1.80041e+04 1.73922e+02 3.40461e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60798e+04 -2.27904e+03 -2.59292e+05 6.21742e+02 -1.44141e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58726e+04 -8.82680e+04 1.68731e+06 2.99062e+02 -3.58790e+01 Constr. rmsd 2.99271e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 46656999 vol min/aver 0.310! load imb.: force 11.9% pme mesh/force 1.087 Step Time 46657000 93314.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55342e+03 2.43775e+04 1.79687e+04 1.80271e+02 3.37649e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60787e+04 -2.62917e+03 -2.58676e+05 5.94962e+02 -1.44175e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54832e+04 -8.86917e+04 1.68753e+06 2.96978e+02 4.01987e+02 Constr. rmsd 2.99859e-06 DD step 46657999 vol min/aver 0.288 load imb.: force 10.8% pme mesh/force 1.093 Step Time 46658000 93316.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50004e+03 2.44278e+04 1.77796e+04 1.76672e+02 3.45179e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61410e+04 -2.63667e+03 -2.58497e+05 6.23565e+02 -1.44033e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58095e+04 -8.82240e+04 1.68728e+06 2.98724e+02 4.66557e+02 Constr. rmsd 2.98708e-06 DD step 46658999 vol min/aver 0.297 load imb.: force 8.9% pme mesh/force 1.103 Step Time 46659000 93318.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41373e+03 2.40364e+04 1.78388e+04 2.02552e+02 3.42912e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59279e+04 -2.27043e+03 -2.58844e+05 6.61197e+02 -1.44604e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59598e+04 -8.86444e+04 1.68728e+06 2.99529e+02 -3.94888e+02 Constr. rmsd 3.13723e-06 DD step 46659999 vol min/aver 0.280 load imb.: force 8.0% pme mesh/force 1.063 Step Time 46660000 93320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46226e+03 2.40551e+04 1.80838e+04 1.79960e+02 3.38841e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56641e+04 -2.59750e+03 -2.58393e+05 6.17042e+02 -1.44540e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51789e+04 -8.93611e+04 1.68718e+06 2.95349e+02 4.74090e+01 Constr. rmsd 2.94055e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46660999 vol min/aver 0.285! load imb.: force 9.5% pme mesh/force 1.087 Step Time 46661000 93322.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45633e+03 2.44294e+04 1.78943e+04 2.11752e+02 3.41365e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61511e+04 -1.87468e+03 -2.59049e+05 6.41728e+02 -1.43726e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51041e+04 -8.86218e+04 1.68738e+06 2.94949e+02 5.04641e+02 Constr. rmsd 2.93016e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46661999 vol min/aver 0.286! load imb.: force 9.7% pme mesh/force 1.081 Step Time 46662000 93324.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53708e+03 2.41515e+04 1.79291e+04 2.13120e+02 3.39177e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58415e+04 -2.12571e+03 -2.59003e+05 6.04735e+02 -1.44460e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54606e+04 -8.89989e+04 1.68732e+06 2.96857e+02 3.95420e+02 Constr. rmsd 3.01947e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46662999 vol min/aver 0.281! load imb.: force 10.8% pme mesh/force 1.085 Step Time 46663000 93326.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54738e+03 2.48030e+04 1.80465e+04 1.68705e+02 3.45235e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58686e+04 -2.38693e+03 -2.59295e+05 5.80108e+02 -1.44215e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47050e+04 -8.95100e+04 1.68742e+06 2.92812e+02 -2.13648e+02 Constr. rmsd 2.97983e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46663999 vol min/aver 0.283! load imb.: force 15.3% pme mesh/force 1.077 Step Time 46664000 93328.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50826e+03 2.40370e+04 1.80162e+04 1.67355e+02 3.40108e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59383e+04 -2.47242e+03 -2.59215e+05 6.36715e+02 -1.44983e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50739e+04 -8.99088e+04 1.68753e+06 2.94787e+02 -9.89694e+01 Constr. rmsd 3.08073e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46664999 vol min/aver 0.292! load imb.: force 11.3% pme mesh/force 1.132 Step Time 46665000 93330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49667e+03 2.43855e+04 1.79233e+04 1.79397e+02 3.42047e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60953e+04 -2.41258e+03 -2.59168e+05 6.09763e+02 -1.44471e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49474e+04 -8.95233e+04 1.68753e+06 2.94110e+02 -6.04439e+01 Constr. rmsd 3.05211e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46665999 vol min/aver 0.274! load imb.: force 7.6% pme mesh/force 1.097 Step Time 46666000 93332.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59276e+03 2.43751e+04 1.80341e+04 1.55298e+02 3.38006e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59060e+04 -1.82826e+03 -2.59897e+05 6.11361e+02 -1.44671e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48159e+04 -8.98549e+04 1.68757e+06 2.93406e+02 -1.00639e+02 Constr. rmsd 2.90951e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46666999 vol min/aver 0.277! load imb.: force 10.8% pme mesh/force 1.055 Step Time 46667000 93334.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28313e+03 2.42700e+04 1.81149e+04 1.84235e+02 3.45855e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59551e+04 -1.63418e+03 -2.60334e+05 5.98464e+02 -1.45103e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45939e+04 -9.05096e+04 1.68768e+06 2.92218e+02 5.95217e+01 Constr. rmsd 3.09035e-06 DD step 46667999 vol min/aver 0.284 load imb.: force 11.2% pme mesh/force 1.077 Step Time 46668000 93336.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36506e+03 2.42978e+04 1.79996e+04 1.60651e+02 3.46176e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62402e+04 -3.40692e+03 -2.58675e+05 6.54860e+02 -1.44902e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60224e+04 -8.88795e+04 1.68773e+06 2.99864e+02 -1.95444e+02 Constr. rmsd 3.13140e-06 DD step 46668999 vol min/aver 0.273 load imb.: force 11.8% pme mesh/force 1.093 Step Time 46669000 93338.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38274e+03 2.43634e+04 1.79621e+04 1.81298e+02 3.39155e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60590e+04 -1.82533e+03 -2.59230e+05 6.05772e+02 -1.44110e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57498e+04 -8.83600e+04 1.68775e+06 2.98405e+02 1.25323e+02 Constr. rmsd 3.04741e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46669999 vol min/aver 0.284! load imb.: force 9.2% pme mesh/force 1.053 Step Time 46670000 93340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61618e+03 2.40316e+04 1.79574e+04 1.95195e+02 3.32495e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60412e+04 -2.80726e+03 -2.58056e+05 6.03544e+02 -1.44094e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60667e+04 -8.80270e+04 1.68771e+06 3.00101e+02 -2.12009e+02 Constr. rmsd 3.05295e-06 DD step 46670999 vol min/aver 0.287 load imb.: force 10.5% pme mesh/force 1.097 Step Time 46671000 93342.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54162e+03 2.40926e+04 1.78453e+04 1.91463e+02 3.40551e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59940e+04 -1.73483e+03 -2.59491e+05 6.66439e+02 -1.44489e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48805e+04 -8.96087e+04 1.68777e+06 2.93752e+02 4.42251e+02 Constr. rmsd 2.90665e-06 DD step 46671999 vol min/aver 0.270 load imb.: force 10.8% pme mesh/force 1.091 Step Time 46672000 93344.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60762e+03 2.39381e+04 1.80660e+04 2.15827e+02 3.33938e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59188e+04 -2.43674e+03 -2.59244e+05 6.02110e+02 -1.44992e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48259e+04 -9.01665e+04 1.68766e+06 2.93460e+02 -2.31392e+00 Constr. rmsd 3.05165e-06 DD step 46672999 vol min/aver 0.276 load imb.: force 10.0% pme mesh/force 1.082 Step Time 46673000 93346.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46770e+03 2.46043e+04 1.78729e+04 1.57887e+02 3.39011e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57801e+04 -2.18891e+03 -2.59394e+05 6.06284e+02 -1.44704e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50292e+04 -8.96748e+04 1.68778e+06 2.94548e+02 1.52541e+02 Constr. rmsd 2.96026e-06 DD step 46673999 vol min/aver 0.285 load imb.: force 10.1% pme mesh/force 1.108 Step Time 46674000 93348.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43306e+03 2.43218e+04 1.81536e+04 1.78978e+02 3.39507e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59980e+04 -3.12697e+03 -2.58366e+05 6.21891e+02 -1.44390e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50923e+04 -8.92979e+04 1.68779e+06 2.94886e+02 -1.30916e+02 Constr. rmsd 2.92579e-06 DD step 46674999 vol min/aver 0.287 load imb.: force 12.1% pme mesh/force 1.090 Step Time 46675000 93350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46454e+03 2.44341e+04 1.78956e+04 1.77994e+02 3.43360e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61846e+04 -2.66984e+03 -2.58959e+05 5.74446e+02 -1.44463e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50295e+04 -8.94339e+04 1.68802e+06 2.94549e+02 -1.19318e+02 Constr. rmsd 2.93149e-06 DD step 46675999 vol min/aver 0.301 load imb.: force 8.0% pme mesh/force 1.112 Step Time 46676000 93352.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46965e+03 2.45525e+04 1.80804e+04 1.72922e+02 3.45738e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58686e+04 -2.40918e+03 -2.58553e+05 5.80123e+02 -1.43780e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54331e+04 -8.83471e+04 1.68792e+06 2.96710e+02 1.78316e+01 Constr. rmsd 3.02717e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46676999 vol min/aver 0.288! load imb.: force 10.1% pme mesh/force 1.113 Step Time 46677000 93354.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47939e+03 2.41345e+04 1.79141e+04 2.14926e+02 3.34860e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61621e+04 -2.41997e+03 -2.59461e+05 6.27115e+02 -1.45000e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53112e+04 -8.96893e+04 1.68783e+06 2.96057e+02 -6.78856e+02 Constr. rmsd 3.19525e-06 DD step 46677999 vol min/aver 0.293 load imb.: force 10.0% pme mesh/force 1.111 Step Time 46678000 93356.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37170e+03 2.43254e+04 1.80352e+04 2.33421e+02 3.39452e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59767e+04 -1.64180e+03 -2.59629e+05 6.15548e+02 -1.44319e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48647e+04 -8.94541e+04 1.68795e+06 2.93667e+02 2.15416e+02 Constr. rmsd 3.01127e-06 DD step 46678999 vol min/aver 0.294 load imb.: force 7.7% pme mesh/force 1.121 Step Time 46679000 93358.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52130e+03 2.41351e+04 1.79570e+04 2.27690e+02 3.48392e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60063e+04 -2.21363e+03 -2.59101e+05 6.17513e+02 -1.44366e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49547e+04 -8.94109e+04 1.68803e+06 2.94149e+02 -1.40161e+02 Constr. rmsd 2.96534e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46679999 vol min/aver 0.272! load imb.: force 9.2% pme mesh/force 1.129 Step Time 46680000 93360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41085e+03 2.46177e+04 1.79654e+04 2.17403e+02 3.35929e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60868e+04 -3.02927e+03 -2.58068e+05 6.62746e+02 -1.43777e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58360e+04 -8.79414e+04 1.68791e+06 2.98866e+02 -1.65362e+02 Constr. rmsd 3.01689e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46680999 vol min/aver 0.271! load imb.: force 14.5% pme mesh/force 1.089 Step Time 46681000 93362.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44972e+03 2.44664e+04 1.80591e+04 1.89739e+02 3.36251e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57904e+04 -2.15412e+03 -2.59048e+05 6.71022e+02 -1.44213e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55379e+04 -8.86751e+04 1.68804e+06 2.97271e+02 -2.03673e+02 Constr. rmsd 3.07536e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46681999 vol min/aver 0.274! load imb.: force 14.4% pme mesh/force 1.076 Step Time 46682000 93364.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55299e+03 2.39158e+04 1.79790e+04 1.97773e+02 3.39380e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59629e+04 -2.40868e+03 -2.59008e+05 5.90410e+02 -1.44824e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54399e+04 -8.93844e+04 1.68820e+06 2.96746e+02 1.12704e+02 Constr. rmsd 2.98644e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 46682999 vol min/aver 0.264! load imb.: force 14.2% pme mesh/force 1.028 Step Time 46683000 93366.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33887e+03 2.46460e+04 1.81147e+04 1.61945e+02 3.40692e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60883e+04 -1.85617e+03 -2.59190e+05 6.10105e+02 -1.43679e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46742e+04 -8.90053e+04 1.68829e+06 2.92648e+02 1.57532e+02 Constr. rmsd 2.99293e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46683999 vol min/aver 0.269! load imb.: force 11.8% pme mesh/force 1.079 Step Time 46684000 93368.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31938e+03 2.43031e+04 1.79625e+04 2.18066e+02 3.47693e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62005e+04 -2.27233e+03 -2.58757e+05 5.84986e+02 -1.43964e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60912e+04 -8.78731e+04 1.68822e+06 3.00233e+02 7.72954e+01 Constr. rmsd 2.96720e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 46684999 vol min/aver 0.249! load imb.: force 13.8% pme mesh/force 1.078 Step Time 46685000 93370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51459e+03 2.43684e+04 1.79324e+04 1.84180e+02 3.42664e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61140e+04 -2.87452e+03 -2.57559e+05 5.97968e+02 -1.43295e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59186e+04 -8.73767e+04 1.68834e+06 2.99309e+02 -8.02016e+01 Constr. rmsd 3.15535e-06 DD step 46685999 vol min/aver 0.266 load imb.: force 9.6% pme mesh/force 1.098 Step Time 46686000 93372.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23999e+03 2.43507e+04 1.80764e+04 2.00283e+02 3.59659e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59381e+04 -2.26016e+03 -2.58188e+05 6.40558e+02 -1.43405e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57288e+04 -8.76765e+04 1.68825e+06 2.98293e+02 7.73096e+02 Constr. rmsd 3.17679e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46686999 vol min/aver 0.267! load imb.: force 12.0% pme mesh/force 1.051 Step Time 46687000 93374.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52503e+03 2.42855e+04 1.80284e+04 1.85340e+02 3.29950e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55870e+04 -3.22460e+03 -2.57287e+05 6.44562e+02 -1.43956e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47026e+04 -8.92537e+04 1.68827e+06 2.92799e+02 -4.65308e+02 Constr. rmsd 3.02274e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 46687999 vol min/aver 0.287! load imb.: force 12.2% pme mesh/force 1.073 Step Time 46688000 93376.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25018e+03 2.39204e+04 1.80822e+04 1.68011e+02 3.46538e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59079e+04 -2.53984e+03 -2.58928e+05 6.09164e+02 -1.45065e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52497e+04 -8.98149e+04 1.68837e+06 2.95728e+02 -2.20657e+02 Constr. rmsd 3.06869e-06 DD step 46688999 vol min/aver 0.311 load imb.: force 12.5% pme mesh/force 1.101 Step Time 46689000 93378.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50013e+03 2.46537e+04 1.79923e+04 2.00788e+02 3.35113e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56740e+04 -2.00961e+03 -2.59231e+05 6.22146e+02 -1.44247e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51446e+04 -8.91021e+04 1.68841e+06 2.95166e+02 8.41878e+01 Constr. rmsd 2.90457e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46689999 vol min/aver 0.312! load imb.: force 9.9% pme mesh/force 1.077 Step Time 46690000 93380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29760e+03 2.46939e+04 1.79531e+04 2.09419e+02 3.46467e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58174e+04 -1.92230e+03 -2.59294e+05 5.79246e+02 -1.44201e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57691e+04 -8.84321e+04 1.68845e+06 2.98508e+02 1.73300e+02 Constr. rmsd 2.90957e-06 DD step 46690999 vol min/aver 0.317 load imb.: force 9.4% pme mesh/force 1.087 Step Time 46691000 93382.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45454e+03 2.42299e+04 1.81527e+04 1.64408e+02 3.49623e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58470e+04 -2.45682e+03 -2.58656e+05 6.54012e+02 -1.44114e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56402e+04 -8.84736e+04 1.68839e+06 2.97818e+02 -5.99197e+01 Constr. rmsd 3.11786e-06 DD step 46691999 vol min/aver 0.311 load imb.: force 10.7% pme mesh/force 1.056 Step Time 46692000 93384.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58023e+03 2.40992e+04 1.80736e+04 2.14030e+02 3.45238e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57720e+04 -2.82563e+03 -2.58428e+05 5.92599e+02 -1.44469e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48651e+04 -8.96042e+04 1.68854e+06 2.93670e+02 -3.28303e+02 Constr. rmsd 2.97252e-06 DD step 46692999 vol min/aver 0.325 load imb.: force 12.3% pme mesh/force 1.088 Step Time 46693000 93386.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41183e+03 2.41245e+04 1.80205e+04 1.69780e+02 3.46072e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60024e+04 -2.26256e+03 -2.59618e+05 6.03572e+02 -1.45088e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51937e+04 -8.98940e+04 1.68857e+06 2.95428e+02 -6.85372e+01 Constr. rmsd 2.98724e-06 DD step 46693999 vol min/aver 0.328 load imb.: force 9.5% pme mesh/force 1.107 Step Time 46694000 93388.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33719e+03 2.42216e+04 1.80472e+04 2.02671e+02 3.39754e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56596e+04 -2.27226e+03 -2.59373e+05 6.22043e+02 -1.45158e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55230e+04 -8.96348e+04 1.68866e+06 2.97191e+02 2.44497e+02 Constr. rmsd 2.97261e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46694999 vol min/aver 0.343! load imb.: force 10.4% pme mesh/force 1.098 Step Time 46695000 93390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57721e+03 2.39004e+04 1.81828e+04 2.05072e+02 3.41525e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58492e+04 -1.91008e+03 -2.60165e+05 6.27151e+02 -1.45318e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52265e+04 -9.00911e+04 1.68872e+06 2.95604e+02 3.46696e+02 Constr. rmsd 3.02000e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46695999 vol min/aver 0.328! load imb.: force 11.9% pme mesh/force 1.087 Step Time 46696000 93392.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49010e+03 2.44949e+04 1.78407e+04 1.69251e+02 3.48083e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58214e+04 -2.72560e+03 -2.58823e+05 5.75544e+02 -1.44675e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49836e+04 -8.96919e+04 1.68881e+06 2.94304e+02 -1.35232e+02 Constr. rmsd 3.06310e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46696999 vol min/aver 0.334! load imb.: force 9.5% pme mesh/force 1.094 Step Time 46697000 93394.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50262e+03 2.43260e+04 1.78992e+04 1.76525e+02 3.42808e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58055e+04 -2.84884e+03 -2.58199e+05 6.24314e+02 -1.44286e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50863e+04 -8.91997e+04 1.68876e+06 2.94853e+02 -1.21696e+02 Constr. rmsd 3.07495e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 46697999 vol min/aver 0.345! load imb.: force 8.4% pme mesh/force 1.127 Step Time 46698000 93396.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51665e+03 2.46597e+04 1.79361e+04 1.86449e+02 3.47500e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54817e+04 -2.52725e+03 -2.58722e+05 5.97475e+02 -1.44396e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49118e+04 -8.94843e+04 1.68890e+06 2.93919e+02 -1.89277e+02 Constr. rmsd 3.14318e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46698999 vol min/aver 0.353! load imb.: force 8.9% pme mesh/force 1.101 Step Time 46699000 93398.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44310e+03 2.41938e+04 1.78853e+04 1.97763e+02 3.39419e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56176e+04 -2.99690e+03 -2.58679e+05 6.29542e+02 -1.45314e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50412e+04 -9.02731e+04 1.68887e+06 2.94612e+02 4.84696e+01 Constr. rmsd 3.13716e-06 DD step 46699999 vol min/aver 0.337 load imb.: force 9.7% pme mesh/force 1.089 Step Time 46700000 93400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51191e+03 2.40603e+04 1.78907e+04 1.81019e+02 3.44231e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58564e+04 -2.58541e+03 -2.59816e+05 5.81536e+02 -1.45878e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49719e+04 -9.09057e+04 1.68891e+06 2.94241e+02 2.80196e+02 Constr. rmsd 2.82830e-06 DD step 46700999 vol min/aver 0.339 load imb.: force 10.8% pme mesh/force 1.113 Step Time 46701000 93402.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52681e+03 2.41095e+04 1.82119e+04 2.19847e+02 3.43872e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57527e+04 -2.87571e+03 -2.58989e+05 6.68930e+02 -1.44936e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44770e+04 -9.04591e+04 1.68927e+06 2.91592e+02 1.08882e+02 Constr. rmsd 2.97907e-06 DD step 46701999 vol min/aver 0.342 load imb.: force 9.4% pme mesh/force 1.092 Step Time 46702000 93404.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49956e+03 2.42768e+04 1.80389e+04 1.86873e+02 3.52218e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58197e+04 -2.79191e+03 -2.58527e+05 6.12925e+02 -1.44362e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49130e+04 -8.94485e+04 1.68934e+06 2.93926e+02 4.15080e+02 Constr. rmsd 3.07830e-06 DD step 46702999 vol min/aver 0.342 load imb.: force 9.6% pme mesh/force 1.086 Step Time 46703000 93406.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41577e+03 2.45552e+04 1.79148e+04 2.14829e+02 3.36279e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56853e+04 -2.06243e+03 -2.59558e+05 6.08726e+02 -1.44863e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55363e+04 -8.93262e+04 1.68925e+06 2.97262e+02 -2.66084e+02 Constr. rmsd 2.94195e-06 DD step 46703999 vol min/aver 0.346 load imb.: force 9.2% pme mesh/force 1.132 Step Time 46704000 93408.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41294e+03 2.41837e+04 1.79251e+04 1.98434e+02 3.44867e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57650e+04 -2.27381e+03 -2.59281e+05 6.07789e+02 -1.45013e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54388e+04 -8.95743e+04 1.68916e+06 2.96740e+02 1.87123e+02 Constr. rmsd 3.01975e-06 DD step 46704999 vol min/aver 0.315 load imb.: force 8.2% pme mesh/force 1.117 Step Time 46705000 93410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30357e+03 2.44090e+04 1.79533e+04 1.81072e+02 3.49586e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56647e+04 -2.42678e+03 -2.58948e+05 6.26490e+02 -1.44741e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54996e+04 -8.92413e+04 1.68900e+06 2.97066e+02 -4.22717e+01 Constr. rmsd 3.03788e-06 DD step 46705999 vol min/aver 0.314 load imb.: force 7.6% pme mesh/force 1.084 Step Time 46706000 93412.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58255e+03 2.37979e+04 1.78238e+04 2.00576e+02 3.50469e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59109e+04 -2.30370e+03 -2.59242e+05 5.87898e+02 -1.45137e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48919e+04 -9.02453e+04 1.68928e+06 2.93813e+02 -3.42692e+01 Constr. rmsd 3.05833e-06 DD step 46706999 vol min/aver 0.328 load imb.: force 9.7% pme mesh/force 1.094 Step Time 46707000 93414.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57071e+03 2.40662e+04 1.78818e+04 1.72836e+02 3.49815e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60033e+04 -2.39041e+03 -2.59605e+05 6.25932e+02 -1.45176e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52151e+04 -8.99611e+04 1.68924e+06 2.95543e+02 3.92193e+02 Constr. rmsd 2.92928e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 46707999 vol min/aver 0.333! load imb.: force 8.9% pme mesh/force 1.110 Step Time 46708000 93416.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48421e+03 2.41686e+04 1.80101e+04 2.00376e+02 3.42802e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59708e+04 -2.96924e+03 -2.58723e+05 5.62675e+02 -1.44867e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47418e+04 -9.01254e+04 1.68929e+06 2.93010e+02 3.95105e+01 Constr. rmsd 2.98108e-06 DD step 46708999 vol min/aver 0.313 load imb.: force 13.4% pme mesh/force 1.067 Step Time 46709000 93418.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30392e+03 2.38993e+04 1.80498e+04 1.87153e+02 3.46287e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58059e+04 -1.90974e+03 -2.59237e+05 6.05965e+02 -1.44832e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55491e+04 -8.92831e+04 1.68916e+06 2.97331e+02 5.82936e+02 Constr. rmsd 2.97812e-06 DD step 46709999 vol min/aver 0.323 load imb.: force 10.4% pme mesh/force 1.059 Step Time 46710000 93420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52910e+03 2.42832e+04 1.81530e+04 1.96128e+02 3.42182e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57231e+04 -2.55036e+03 -2.58652e+05 6.50770e+02 -1.44246e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47351e+04 -8.95104e+04 1.68924e+06 2.92974e+02 -1.60799e+02 Constr. rmsd 2.88072e-06 DD step 46710999 vol min/aver 0.322 load imb.: force 9.6% pme mesh/force 1.114 Step Time 46711000 93422.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42879e+03 2.44730e+04 1.79722e+04 1.88025e+02 3.53665e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61030e+04 -2.92313e+03 -2.58516e+05 6.45433e+02 -1.44092e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49116e+04 -8.91803e+04 1.68931e+06 2.93918e+02 -1.19950e+02 Constr. rmsd 2.94812e-06 DD step 46711999 vol min/aver 0.313 load imb.: force 10.5% pme mesh/force 1.088 Step Time 46712000 93424.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53754e+03 2.41279e+04 1.81928e+04 1.93129e+02 3.50931e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58555e+04 -2.82707e+03 -2.58918e+05 6.24251e+02 -1.44704e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53336e+04 -8.93709e+04 1.68938e+06 2.96177e+02 -1.74778e+02 Constr. rmsd 2.90874e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46712999 vol min/aver 0.290! load imb.: force 9.7% pme mesh/force 1.120 Step Time 46713000 93426.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35152e+03 2.41591e+04 1.80932e+04 2.40393e+02 3.38527e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59607e+04 -2.62100e+03 -2.59391e+05 6.54941e+02 -1.45166e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44150e+04 -9.07515e+04 1.68953e+06 2.91260e+02 3.27652e+02 Constr. rmsd 2.91287e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46713999 vol min/aver 0.273! load imb.: force 6.8% pme mesh/force 1.092 Step Time 46714000 93428.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41521e+03 2.42661e+04 1.78865e+04 1.77265e+02 3.42970e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59862e+04 -2.58917e+03 -2.59126e+05 5.85953e+02 -1.44968e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46289e+04 -9.03395e+04 1.68953e+06 2.92405e+02 -7.46780e+01 Constr. rmsd 3.00045e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46714999 vol min/aver 0.305! load imb.: force 12.7% pme mesh/force 1.092 Step Time 46715000 93430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45917e+03 2.43469e+04 1.80250e+04 1.72954e+02 3.52709e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57307e+04 -1.93912e+03 -2.60067e+05 5.95147e+02 -1.45149e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56652e+04 -8.94835e+04 1.68959e+06 2.97952e+02 5.14640e+02 Constr. rmsd 3.02750e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46715999 vol min/aver 0.285! load imb.: force 10.9% pme mesh/force 1.051 Step Time 46716000 93432.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50298e+03 2.42977e+04 1.81602e+04 1.90848e+02 3.44250e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57687e+04 -2.43804e+03 -2.59152e+05 6.46452e+02 -1.44581e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46118e+04 -8.99688e+04 1.68967e+06 2.92314e+02 -5.67542e+01 Constr. rmsd 3.08177e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46716999 vol min/aver 0.299! load imb.: force 12.5% pme mesh/force 1.097 Step Time 46717000 93434.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59344e+03 2.44499e+04 1.80794e+04 1.77630e+02 3.40908e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58711e+04 -2.70518e+03 -2.58257e+05 6.30336e+02 -1.43751e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51156e+04 -8.86358e+04 1.68975e+06 2.95010e+02 9.09686e+01 Constr. rmsd 3.03794e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46717999 vol min/aver 0.288! load imb.: force 7.5% pme mesh/force 1.097 Step Time 46718000 93436.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43824e+03 2.38866e+04 1.82756e+04 2.12814e+02 3.45635e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55394e+04 -2.38052e+03 -2.58300e+05 6.27142e+02 -1.44244e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50924e+04 -8.91517e+04 1.68961e+06 2.94886e+02 4.10162e+01 Constr. rmsd 3.04947e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46718999 vol min/aver 0.295! load imb.: force 9.8% pme mesh/force 1.110 Step Time 46719000 93438.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43115e+03 2.46568e+04 1.79494e+04 1.73773e+02 3.44038e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56961e+04 -2.74158e+03 -2.58063e+05 5.95107e+02 -1.43862e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47998e+04 -8.90625e+04 1.68961e+06 2.93320e+02 2.71822e+02 Constr. rmsd 2.90501e-06 DD step 46719999 vol min/aver 0.268 load imb.: force 12.2% pme mesh/force 1.096 Step Time 46720000 93440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53298e+03 2.43020e+04 1.82593e+04 1.67264e+02 3.31719e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57573e+04 -1.73571e+03 -2.59418e+05 6.30067e+02 -1.44188e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55174e+04 -8.86706e+04 1.68978e+06 2.97161e+02 -1.19915e+01 Constr. rmsd 2.92010e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46720999 vol min/aver 0.259! load imb.: force 10.4% pme mesh/force 1.107 Step Time 46721000 93442.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47680e+03 2.44008e+04 1.81147e+04 1.89395e+02 3.46371e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58057e+04 -2.90352e+03 -2.58305e+05 6.40992e+02 -1.44117e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50348e+04 -8.90820e+04 1.68984e+06 2.94578e+02 1.64001e+02 Constr. rmsd 2.95722e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46721999 vol min/aver 0.271! load imb.: force 14.0% pme mesh/force 1.091 Step Time 46722000 93444.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59078e+03 2.44873e+04 1.79438e+04 1.38642e+02 3.40910e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58202e+04 -2.12843e+03 -2.59076e+05 5.78949e+02 -1.44236e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58747e+04 -8.83613e+04 1.68990e+06 2.99073e+02 1.05231e+02 Constr. rmsd 3.02680e-06 DD step 46722999 vol min/aver 0.267 load imb.: force 11.5% pme mesh/force 1.073 Step Time 46723000 93446.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47573e+03 2.43905e+04 1.79658e+04 1.60324e+02 3.29840e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58123e+04 -2.42516e+03 -2.59283e+05 6.25092e+02 -1.44980e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58188e+04 -8.91608e+04 1.68973e+06 2.98774e+02 1.43787e+02 Constr. rmsd 2.93764e-06 DD step 46723999 vol min/aver 0.252 load imb.: force 8.8% pme mesh/force 1.099 Step Time 46724000 93448.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55437e+03 2.39351e+04 1.79897e+04 1.66668e+02 3.47108e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58748e+04 -2.42057e+03 -2.58338e+05 6.16496e+02 -1.44150e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47417e+04 -8.94085e+04 1.68971e+06 2.93009e+02 7.33718e+01 Constr. rmsd 2.96272e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46724999 vol min/aver 0.237! load imb.: force 10.0% pme mesh/force 1.124 Step Time 46725000 93450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59825e+03 2.38115e+04 1.81344e+04 1.86904e+02 3.37901e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57072e+04 -1.90547e+03 -2.59480e+05 5.82190e+02 -1.44986e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50980e+04 -8.98879e+04 1.68978e+06 2.94916e+02 2.30840e+02 Constr. rmsd 2.86881e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46725999 vol min/aver 0.259! load imb.: force 9.3% pme mesh/force 1.084 Step Time 46726000 93452.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41148e+03 2.46617e+04 1.80734e+04 2.11977e+02 3.43277e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56608e+04 -2.24086e+03 -2.58372e+05 6.11789e+02 -1.43549e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48740e+04 -8.86748e+04 1.68978e+06 2.93717e+02 3.01685e+02 Constr. rmsd 2.90493e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46726999 vol min/aver 0.277! load imb.: force 10.1% pme mesh/force 1.044 Step Time 46727000 93454.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.75816e+03 2.38531e+04 1.82197e+04 1.62948e+02 3.54060e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58114e+04 -2.36957e+03 -2.58429e+05 6.41435e+02 -1.43812e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51066e+04 -8.87050e+04 1.68981e+06 2.94962e+02 1.17326e+02 Constr. rmsd 3.04940e-06 DD step 46727999 vol min/aver 0.297 load imb.: force 10.1% pme mesh/force 1.078 Step Time 46728000 93456.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53258e+03 2.42524e+04 1.80935e+04 2.31152e+02 3.44124e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58105e+04 -2.53236e+03 -2.58753e+05 6.11244e+02 -1.44313e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54713e+04 -8.88417e+04 1.68996e+06 2.96914e+02 -2.87405e+02 Constr. rmsd 3.01288e-06 DD step 46728999 vol min/aver 0.295 load imb.: force 16.3% pme mesh/force 1.117 Step Time 46729000 93458.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54228e+03 2.43872e+04 1.79222e+04 2.05833e+02 3.29136e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56831e+04 -1.72635e+03 -2.59366e+05 6.05303e+02 -1.44455e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56556e+04 -8.87993e+04 1.68992e+06 2.97901e+02 -1.17683e+02 Constr. rmsd 2.88398e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46729999 vol min/aver 0.330! load imb.: force 15.5% pme mesh/force 1.070 Step Time 46730000 93460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49189e+03 2.39023e+04 1.80971e+04 1.74340e+02 3.49431e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59252e+04 -2.42413e+03 -2.58341e+05 6.12074e+02 -1.44068e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58094e+04 -8.82581e+04 1.68979e+06 2.98724e+02 2.82508e+02 Constr. rmsd 3.24089e-06 DD step 46730999 vol min/aver 0.300 load imb.: force 13.3% pme mesh/force 1.049 Step Time 46731000 93462.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64773e+03 2.39977e+04 1.81653e+04 1.51110e+02 3.50530e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61034e+04 -2.23937e+03 -2.58812e+05 6.19165e+02 -1.43861e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57118e+04 -8.81496e+04 1.68998e+06 2.98202e+02 3.68889e+02 Constr. rmsd 3.16642e-06 DD step 46731999 vol min/aver 0.281 load imb.: force 9.3% pme mesh/force 1.075 Step Time 46732000 93464.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43099e+03 2.41093e+04 1.80379e+04 1.74686e+02 3.42101e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60238e+04 -3.13865e+03 -2.58421e+05 5.94353e+02 -1.44767e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49217e+04 -8.98457e+04 1.69002e+06 2.93972e+02 4.50818e+01 Constr. rmsd 2.99081e-06 DD step 46732999 vol min/aver 0.303 load imb.: force 9.0% pme mesh/force 1.089 Step Time 46733000 93466.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51263e+03 2.44177e+04 1.80172e+04 1.95505e+02 3.38374e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61772e+04 -2.08830e+03 -2.59241e+05 6.55445e+02 -1.43970e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51297e+04 -8.88403e+04 1.69010e+06 2.95086e+02 -3.74382e+01 Constr. rmsd 2.79318e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46733999 vol min/aver 0.300! load imb.: force 12.2% pme mesh/force 1.095 Step Time 46734000 93468.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50760e+03 2.43008e+04 1.78243e+04 1.74025e+02 3.46917e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61430e+04 -2.74868e+03 -2.58748e+05 6.05516e+02 -1.44472e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47085e+04 -8.97637e+04 1.69012e+06 2.92831e+02 -4.74036e+01 Constr. rmsd 2.98080e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46734999 vol min/aver 0.310! load imb.: force 9.4% pme mesh/force 1.072 Step Time 46735000 93470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35352e+03 2.42077e+04 1.78738e+04 1.98891e+02 3.47329e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62858e+04 -1.84068e+03 -2.60069e+05 6.32018e+02 -1.44885e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47486e+04 -9.01360e+04 1.69013e+06 2.93046e+02 -1.19807e+02 Constr. rmsd 2.93069e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46735999 vol min/aver 0.320! load imb.: force 11.3% pme mesh/force 1.087 Step Time 46736000 93472.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31851e+03 2.44549e+04 1.79410e+04 1.50365e+02 3.36293e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59571e+04 -2.92433e+03 -2.58329e+05 5.87949e+02 -1.44480e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45383e+04 -8.99419e+04 1.69019e+06 2.91920e+02 1.25659e+02 Constr. rmsd 2.90811e-06 DD step 46736999 vol min/aver 0.341 load imb.: force 11.4% pme mesh/force 1.069 Step Time 46737000 93474.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39271e+03 2.47112e+04 1.80534e+04 2.13910e+02 3.36892e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60485e+04 -2.53242e+03 -2.57911e+05 5.84348e+02 -1.43071e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56630e+04 -8.74078e+04 1.69023e+06 2.97940e+02 1.52065e+01 Constr. rmsd 2.94190e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 46737999 vol min/aver 0.307! load imb.: force 8.8% pme mesh/force 1.108 Step Time 46738000 93476.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38787e+03 2.43721e+04 1.81100e+04 1.65820e+02 3.42498e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58417e+04 -1.78160e+03 -2.59322e+05 6.12830e+02 -1.44189e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51866e+04 -8.90021e+04 1.69018e+06 2.95390e+02 2.70569e+01 Constr. rmsd 3.02750e-06 DD step 46738999 vol min/aver 0.304 load imb.: force 10.2% pme mesh/force 1.106 Step Time 46739000 93478.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49059e+03 2.38987e+04 1.78927e+04 1.91666e+02 3.42416e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59202e+04 -2.61409e+03 -2.58784e+05 6.31756e+02 -1.44948e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54942e+04 -8.94538e+04 1.69020e+06 2.97037e+02 -4.01338e+02 Constr. rmsd 3.00239e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 46739999 vol min/aver 0.309! load imb.: force 8.5% pme mesh/force 1.102 Step Time 46740000 93480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63737e+03 2.42968e+04 1.79953e+04 2.36300e+02 3.34560e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58560e+04 -2.24667e+03 -2.59109e+05 6.25709e+02 -1.44362e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50843e+04 -8.92781e+04 1.69025e+06 2.94843e+02 -2.39084e+02 Constr. rmsd 2.98987e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46740999 vol min/aver 0.321! load imb.: force 10.5% pme mesh/force 1.035 Step Time 46741000 93482.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58364e+03 2.41643e+04 1.77525e+04 1.78063e+02 3.34491e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57158e+04 -2.64858e+03 -2.58824e+05 6.03332e+02 -1.45130e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47056e+04 -9.04247e+04 1.69021e+06 2.92816e+02 -4.24044e+02 Constr. rmsd 2.90334e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46741999 vol min/aver 0.320! load imb.: force 10.7% pme mesh/force 1.053 Step Time 46742000 93484.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48005e+03 2.42337e+04 1.81157e+04 1.76655e+02 3.45691e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60495e+04 -2.19913e+03 -2.58869e+05 6.39387e+02 -1.43916e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54058e+04 -8.85103e+04 1.69040e+06 2.96564e+02 -7.50859e+01 Constr. rmsd 3.02967e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 46742999 vol min/aver 0.343! load imb.: force 10.3% pme mesh/force 1.061 Step Time 46743000 93486.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49109e+03 2.43470e+04 1.78444e+04 1.70160e+02 3.41889e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60079e+04 -2.40580e+03 -2.59036e+05 5.99620e+02 -1.44563e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47176e+04 -8.98455e+04 1.69048e+06 2.92880e+02 -3.96357e+02 Constr. rmsd 3.10460e-06 DD step 46743999 vol min/aver 0.365 load imb.: force 14.4% pme mesh/force 1.089 Step Time 46744000 93488.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32985e+03 2.39693e+04 1.78976e+04 1.85399e+02 3.43847e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61286e+04 -2.66642e+03 -2.58906e+05 5.88685e+02 -1.45035e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50424e+04 -8.99922e+04 1.69055e+06 2.94618e+02 -1.90585e+02 Constr. rmsd 2.92894e-06 DD step 46744999 vol min/aver 0.365 load imb.: force 15.6% pme mesh/force 1.105 Step Time 46745000 93490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62389e+03 2.42764e+04 1.78492e+04 1.94110e+02 3.42861e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59311e+04 -2.22410e+03 -2.58925e+05 5.92025e+02 -1.44254e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52107e+04 -8.90434e+04 1.69057e+06 2.95519e+02 -2.75072e+02 Constr. rmsd 2.96713e-06 DD step 46745999 vol min/aver 0.347 load imb.: force 15.3% pme mesh/force 1.027 Step Time 46746000 93492.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57682e+03 2.47454e+04 1.78871e+04 2.06939e+02 3.47317e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59107e+04 -1.94901e+03 -2.58875e+05 5.87935e+02 -1.43436e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50299e+04 -8.84057e+04 1.69061e+06 2.94552e+02 7.70335e+02 Constr. rmsd 3.00026e-06 DD step 46746999 vol min/aver 0.337 load imb.: force 17.7% pme mesh/force 1.045 Step Time 46747000 93494.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39165e+03 2.40997e+04 1.78550e+04 1.67846e+02 3.41966e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60482e+04 -1.84394e+03 -2.59904e+05 5.96166e+02 -1.45170e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43955e+04 -9.07743e+04 1.69065e+06 2.91156e+02 3.35887e+02 Constr. rmsd 2.92192e-06 DD step 46747999 vol min/aver 0.338 load imb.: force 9.9% pme mesh/force 1.112 Step Time 46748000 93496.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52768e+03 2.40667e+04 1.77546e+04 1.95506e+02 3.44415e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59425e+04 -2.31481e+03 -2.59223e+05 5.83553e+02 -1.45023e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51434e+04 -8.98796e+04 1.69060e+06 2.95159e+02 -1.42343e+02 Constr. rmsd 2.97461e-06 DD step 46748999 vol min/aver 0.344 load imb.: force 8.5% pme mesh/force 1.089 Step Time 46749000 93498.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55278e+03 2.43991e+04 1.80232e+04 1.66891e+02 3.35493e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58822e+04 -2.17687e+03 -2.58748e+05 5.86871e+02 -1.43959e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55015e+04 -8.84571e+04 1.69063e+06 2.97076e+02 1.05300e+02 Constr. rmsd 3.04234e-06 DD step 46749999 vol min/aver 0.338 load imb.: force 13.2% pme mesh/force 1.090 Step Time 46750000 93500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57995e+03 2.44830e+04 1.77539e+04 1.95463e+02 3.32161e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60742e+04 -2.33959e+03 -2.59264e+05 5.86967e+02 -1.44608e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56501e+04 -8.89583e+04 1.69073e+06 2.97871e+02 1.36196e+02 Constr. rmsd 2.99027e-06 DD step 46750999 vol min/aver 0.317 load imb.: force 11.7% pme mesh/force 1.093 Step Time 46751000 93502.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49424e+03 2.44326e+04 1.80793e+04 1.70299e+02 3.34444e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57215e+04 -2.44169e+03 -2.58439e+05 6.10773e+02 -1.44028e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55006e+04 -8.85272e+04 1.69075e+06 2.97071e+02 -4.33922e+02 Constr. rmsd 2.99405e-06 DD step 46751999 vol min/aver 0.322 load imb.: force 7.6% pme mesh/force 1.071 Step Time 46752000 93504.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60815e+03 2.38865e+04 1.78161e+04 1.89754e+02 3.43133e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62708e+04 -1.91938e+03 -2.59247e+05 6.45000e+02 -1.44318e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55170e+04 -8.88014e+04 1.69084e+06 2.97159e+02 2.34171e+02 Constr. rmsd 2.95512e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46752999 vol min/aver 0.306! load imb.: force 10.4% pme mesh/force 1.061 Step Time 46753000 93506.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24901e+03 2.39500e+04 1.80206e+04 1.82792e+02 3.41448e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61520e+04 -2.59707e+03 -2.58287e+05 6.04812e+02 -1.44310e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52514e+04 -8.90587e+04 1.69080e+06 2.95737e+02 1.86506e+02 Constr. rmsd 3.02555e-06 DD step 46753999 vol min/aver 0.312 load imb.: force 9.4% pme mesh/force 1.078 Step Time 46754000 93508.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46763e+03 2.39707e+04 1.79127e+04 2.17118e+02 3.47203e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60178e+04 -2.63715e+03 -2.59058e+05 5.82177e+02 -1.45055e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44816e+04 -9.05737e+04 1.69094e+06 2.91617e+02 1.98543e+02 Constr. rmsd 2.86494e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46754999 vol min/aver 0.311! load imb.: force 13.2% pme mesh/force 1.060 Step Time 46755000 93510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33072e+03 2.44778e+04 1.78596e+04 2.05131e+02 3.39185e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60055e+04 -1.95209e+03 -2.59305e+05 6.37182e+02 -1.44349e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50466e+04 -8.93026e+04 1.69089e+06 2.94641e+02 3.85815e+01 Constr. rmsd 3.00494e-06 DD step 46755999 vol min/aver 0.339 load imb.: force 10.0% pme mesh/force 1.066 Step Time 46756000 93512.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46625e+03 2.41263e+04 1.80004e+04 1.59808e+02 3.51962e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60257e+04 -2.14508e+03 -2.59638e+05 6.75063e+02 -1.44810e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42347e+04 -9.05751e+04 1.69104e+06 2.90295e+02 -1.35085e+02 Constr. rmsd 2.90994e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46756999 vol min/aver 0.349! load imb.: force 14.6% pme mesh/force 1.077 Step Time 46757000 93514.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45823e+03 2.42277e+04 1.80495e+04 2.04700e+02 3.45923e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61836e+04 -1.66054e+03 -2.59864e+05 5.83667e+02 -1.44358e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50995e+04 -8.92581e+04 1.69111e+06 2.94924e+02 8.30613e+02 Constr. rmsd 2.95735e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46757999 vol min/aver 0.363! load imb.: force 11.3% pme mesh/force 1.077 Step Time 46758000 93516.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52650e+03 2.45028e+04 1.79382e+04 2.33263e+02 3.46346e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60710e+04 -2.09630e+03 -2.59552e+05 5.83977e+02 -1.44330e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55895e+04 -8.87401e+04 1.69124e+06 2.97547e+02 3.50994e+02 Constr. rmsd 2.94200e-06 DD step 46758999 vol min/aver 0.359 load imb.: force 10.1% pme mesh/force 1.091 Step Time 46759000 93518.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35719e+03 2.44860e+04 1.80360e+04 1.76164e+02 3.48889e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59635e+04 -2.88616e+03 -2.58567e+05 6.03248e+02 -1.44342e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51538e+04 -8.91885e+04 1.69119e+06 2.95215e+02 -3.42838e+02 Constr. rmsd 3.01939e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46759999 vol min/aver 0.354! load imb.: force 14.1% pme mesh/force 1.053 Step Time 46760000 93520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55309e+03 2.39782e+04 1.80225e+04 1.95460e+02 3.49195e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63110e+04 -2.50475e+03 -2.59208e+05 6.27580e+02 -1.44533e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55876e+04 -8.89453e+04 1.69128e+06 2.97537e+02 -2.12132e+02 Constr. rmsd 3.09980e-06 DD step 46760999 vol min/aver 0.344 load imb.: force 8.0% pme mesh/force 1.052 Step Time 46761000 93522.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48783e+03 2.48558e+04 1.81253e+04 1.83912e+02 3.36431e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59226e+04 -2.87699e+03 -2.58418e+05 5.99692e+02 -1.43756e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56776e+04 -8.80783e+04 1.69129e+06 2.98019e+02 -2.91269e+02 Constr. rmsd 3.11358e-06 DD step 46761999 vol min/aver 0.347 load imb.: force 9.6% pme mesh/force 1.083 Step Time 46762000 93524.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52321e+03 2.45553e+04 1.80606e+04 1.77529e+02 3.38845e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61471e+04 -1.97703e+03 -2.59490e+05 6.10948e+02 -1.44004e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51566e+04 -8.88478e+04 1.69130e+06 2.95230e+02 3.16434e+02 Constr. rmsd 2.91898e-06 DD step 46762999 vol min/aver 0.336 load imb.: force 14.2% pme mesh/force 1.062 Step Time 46763000 93526.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57060e+03 2.42201e+04 1.81638e+04 1.88384e+02 3.51119e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61797e+04 -3.03926e+03 -2.58172e+05 6.40768e+02 -1.43736e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56900e+04 -8.80465e+04 1.69131e+06 2.98085e+02 -1.55680e+02 Constr. rmsd 3.15376e-06 DD step 46763999 vol min/aver 0.331 load imb.: force 10.4% pme mesh/force 1.120 Step Time 46764000 93528.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40452e+03 2.41753e+04 1.80732e+04 1.68489e+02 3.34867e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60607e+04 -1.81793e+03 -2.59235e+05 5.78871e+02 -1.44243e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51908e+04 -8.90527e+04 1.69136e+06 2.95413e+02 3.76914e+02 Constr. rmsd 2.89539e-06 DD step 46764999 vol min/aver 0.341 load imb.: force 10.5% pme mesh/force 1.082 Step Time 46765000 93530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70444e+03 2.42369e+04 1.80866e+04 1.70827e+02 3.41368e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59837e+04 -2.20905e+03 -2.58981e+05 5.91128e+02 -1.44003e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54024e+04 -8.86006e+04 1.69123e+06 2.96546e+02 4.82227e+02 Constr. rmsd 2.92280e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46765999 vol min/aver 0.320! load imb.: force 11.0% pme mesh/force 1.078 Step Time 46766000 93532.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44108e+03 2.44238e+04 1.80914e+04 1.81588e+02 3.38494e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63453e+04 -3.07034e+03 -2.58187e+05 6.38503e+02 -1.43751e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59026e+04 -8.78486e+04 1.69139e+06 2.99223e+02 1.68193e+02 Constr. rmsd 3.01514e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46766999 vol min/aver 0.341! load imb.: force 14.0% pme mesh/force 1.088 Step Time 46767000 93534.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60796e+03 2.41038e+04 1.78968e+04 1.69356e+02 3.44199e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63527e+04 -3.32764e+03 -2.57892e+05 6.42882e+02 -1.44004e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53183e+04 -8.86860e+04 1.69143e+06 2.96096e+02 2.43927e+02 Constr. rmsd 3.12915e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46767999 vol min/aver 0.344! load imb.: force 9.6% pme mesh/force 1.072 Step Time 46768000 93536.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44984e+03 2.43397e+04 1.78858e+04 1.59319e+02 3.40029e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63118e+04 -2.23789e+03 -2.59475e+05 5.92471e+02 -1.44573e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49733e+04 -8.96000e+04 1.69145e+06 2.94249e+02 -1.42130e+02 Constr. rmsd 2.97311e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46768999 vol min/aver 0.343! load imb.: force 10.8% pme mesh/force 1.072 Step Time 46769000 93538.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39878e+03 2.43396e+04 1.81024e+04 1.70762e+02 3.32985e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61393e+04 -2.28504e+03 -2.59228e+05 6.22219e+02 -1.44410e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50432e+04 -8.93668e+04 1.69157e+06 2.94623e+02 -3.09025e+02 Constr. rmsd 2.87721e-06 DD step 46769999 vol min/aver 0.346 load imb.: force 9.3% pme mesh/force 1.071 Step Time 46770000 93540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46201e+03 2.44616e+04 1.80216e+04 1.98253e+02 3.28620e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63524e+04 -2.25445e+03 -2.59324e+05 5.84240e+02 -1.44213e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51865e+04 -8.90260e+04 1.69152e+06 2.95390e+02 -3.89887e+02 Constr. rmsd 2.86077e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 46770999 vol min/aver 0.354! load imb.: force 14.7% pme mesh/force 1.100 Step Time 46771000 93542.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63026e+03 2.42640e+04 1.79374e+04 2.29495e+02 3.40027e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63018e+04 -2.27654e+03 -2.59063e+05 6.15313e+02 -1.43961e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59563e+04 -8.80051e+04 1.69148e+06 2.99510e+02 8.07386e+01 Constr. rmsd 3.03419e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 46771999 vol min/aver 0.326! load imb.: force 10.5% pme mesh/force 1.068 Step Time 46772000 93544.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43085e+03 2.44475e+04 1.80093e+04 1.78931e+02 3.35420e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62982e+04 -2.66476e+03 -2.58726e+05 6.15524e+02 -1.44056e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58548e+04 -8.82016e+04 1.69142e+06 2.98967e+02 -4.37226e+02 Constr. rmsd 2.95200e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46772999 vol min/aver 0.319! load imb.: force 9.7% pme mesh/force 1.081 Step Time 46773000 93546.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55827e+03 2.43930e+04 1.79134e+04 1.89690e+02 3.39194e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62563e+04 -2.60932e+03 -2.59014e+05 6.39829e+02 -1.44281e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57256e+04 -8.85557e+04 1.69163e+06 2.98275e+02 -4.21300e+01 Constr. rmsd 2.95164e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46773999 vol min/aver 0.330! load imb.: force 12.0% pme mesh/force 1.061 Step Time 46774000 93548.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54991e+03 2.45033e+04 1.82155e+04 2.08635e+02 3.36303e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61956e+04 -2.41261e+03 -2.58884e+05 6.48610e+02 -1.43612e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54961e+04 -8.81160e+04 1.69173e+06 2.97047e+02 1.91205e+02 Constr. rmsd 2.89871e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46774999 vol min/aver 0.337! load imb.: force 11.3% pme mesh/force 1.099 Step Time 46775000 93550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62078e+03 2.39509e+04 1.80200e+04 2.14349e+02 3.45024e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63263e+04 -1.88649e+03 -2.59566e+05 6.38867e+02 -1.44231e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51980e+04 -8.90328e+04 1.69164e+06 2.95452e+02 1.27253e+02 Constr. rmsd 2.96360e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46775999 vol min/aver 0.338! load imb.: force 10.8% pme mesh/force 1.056 Step Time 46776000 93552.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56149e+03 2.39625e+04 1.80558e+04 1.64201e+02 3.49697e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65635e+04 -2.80984e+03 -2.59339e+05 6.41303e+02 -1.44703e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51085e+04 -8.95944e+04 1.69171e+06 2.94973e+02 -1.97562e+02 Constr. rmsd 2.99563e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 46776999 vol min/aver 0.341! load imb.: force 11.3% pme mesh/force 1.052 Step Time 46777000 93554.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36369e+03 2.43980e+04 1.79138e+04 1.69733e+02 3.42224e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63239e+04 -2.99318e+03 -2.57903e+05 6.22089e+02 -1.43683e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47390e+04 -8.89437e+04 1.69181e+06 2.92995e+02 -6.94827e+01 Constr. rmsd 2.99083e-06 DD step 46777999 vol min/aver 0.333 load imb.: force 9.4% pme mesh/force 1.076 Step Time 46778000 93556.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46162e+03 2.44420e+04 1.80066e+04 1.86761e+02 3.43180e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62669e+04 -2.40280e+03 -2.58974e+05 6.76604e+02 -1.43904e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57401e+04 -8.81643e+04 1.69199e+06 2.98353e+02 4.50509e+02 Constr. rmsd 3.22969e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46778999 vol min/aver 0.344! load imb.: force 11.2% pme mesh/force 1.083 Step Time 46779000 93558.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56401e+03 2.41549e+04 1.77450e+04 1.55803e+02 3.35351e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62622e+04 -1.68315e+03 -2.59981e+05 6.10139e+02 -1.44818e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54263e+04 -8.93919e+04 1.69183e+06 2.96674e+02 -3.15949e+02 Constr. rmsd 3.10444e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46779999 vol min/aver 0.358! load imb.: force 10.4% pme mesh/force 1.081 Step Time 46780000 93560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45993e+03 2.40742e+04 1.80383e+04 1.59761e+02 3.54225e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62704e+04 -1.83997e+03 -2.59705e+05 5.97178e+02 -1.44403e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56352e+04 -8.87674e+04 1.69188e+06 2.97792e+02 3.18489e+02 Constr. rmsd 3.15065e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46780999 vol min/aver 0.343! load imb.: force 11.8% pme mesh/force 1.089 Step Time 46781000 93562.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53847e+03 2.40598e+04 1.79487e+04 1.62371e+02 3.43263e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62032e+04 -2.56521e+03 -2.59184e+05 6.26768e+02 -1.44777e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51430e+04 -8.96343e+04 1.69204e+06 2.95157e+02 -1.05850e+02 Constr. rmsd 2.94363e-06 DD step 46781999 vol min/aver 0.351 load imb.: force 13.6% pme mesh/force 1.068 Step Time 46782000 93564.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59766e+03 2.48326e+04 1.79237e+04 1.83450e+02 3.36824e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59985e+04 -2.19725e+03 -2.58657e+05 5.87628e+02 -1.43362e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55430e+04 -8.78193e+04 1.69200e+06 2.97298e+02 -1.66398e+02 Constr. rmsd 2.97465e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 46782999 vol min/aver 0.340! load imb.: force 21.8% pme mesh/force 0.983 Step Time 46783000 93566.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42641e+03 2.41301e+04 1.81719e+04 1.86826e+02 3.47962e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62093e+04 -2.76990e+03 -2.58953e+05 6.04100e+02 -1.44514e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52694e+04 -8.92449e+04 1.69207e+06 2.95834e+02 -1.44046e+02 Constr. rmsd 3.03869e-06 DD step 46783999 vol min/aver 0.353 load imb.: force 12.1% pme mesh/force 1.085 Step Time 46784000 93568.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36759e+03 2.45502e+04 1.79412e+04 1.73435e+02 3.36776e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59803e+04 -2.93300e+03 -2.58086e+05 6.44746e+02 -1.43994e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51442e+04 -8.88500e+04 1.69204e+06 2.95164e+02 -1.62140e+02 Constr. rmsd 3.01674e-06 DD step 46784999 vol min/aver 0.352 load imb.: force 12.0% pme mesh/force 1.052 Step Time 46785000 93570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38563e+03 2.43209e+04 1.80190e+04 1.64871e+02 3.49800e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60413e+04 -2.19610e+03 -2.59235e+05 6.18445e+02 -1.44383e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50038e+04 -8.93796e+04 1.69219e+06 2.94412e+02 6.85655e+01 Constr. rmsd 3.03348e-06 DD step 46785999 vol min/aver 0.346 load imb.: force 10.9% pme mesh/force 1.117 Step Time 46786000 93572.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46801e+03 2.45152e+04 1.80881e+04 2.10348e+02 3.50702e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60568e+04 -2.49741e+03 -2.58939e+05 6.11978e+02 -1.43979e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50240e+04 -8.89554e+04 1.69213e+06 2.94520e+02 -1.22134e+02 Constr. rmsd 3.06968e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 46786999 vol min/aver 0.330! load imb.: force 8.4% pme mesh/force 1.085 Step Time 46787000 93574.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50270e+03 2.42943e+04 1.81333e+04 1.98717e+02 3.42646e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56896e+04 -1.93551e+03 -2.59758e+05 5.86506e+02 -1.44862e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53925e+04 -8.94695e+04 1.69201e+06 2.96493e+02 1.09489e+02 Constr. rmsd 2.95770e-06 DD step 46787999 vol min/aver 0.310 load imb.: force 10.3% pme mesh/force 1.072 Step Time 46788000 93576.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39930e+03 2.46728e+04 1.80475e+04 1.68734e+02 3.43069e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58324e+04 -2.09256e+03 -2.58712e+05 6.09171e+02 -1.43644e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52378e+04 -8.84065e+04 1.69198e+06 2.95665e+02 2.42206e+02 Constr. rmsd 3.00897e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 46788999 vol min/aver 0.296! load imb.: force 11.0% pme mesh/force 1.088 Step Time 46789000 93578.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45634e+03 2.45156e+04 1.79087e+04 1.66995e+02 3.42202e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59034e+04 -1.91594e+03 -2.58960e+05 5.40637e+02 -1.43963e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55956e+04 -8.83670e+04 1.69215e+06 2.97580e+02 3.60867e+02 Constr. rmsd 2.91957e-06 DD step 46789999 vol min/aver 0.316 load imb.: force 13.4% pme mesh/force 1.056 Step Time 46790000 93580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72059e+03 2.42644e+04 1.78425e+04 2.03094e+02 3.36379e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58423e+04 -1.88252e+03 -2.58769e+05 5.75620e+02 -1.43839e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59118e+04 -8.79276e+04 1.69224e+06 2.99272e+02 -4.24552e+02 Constr. rmsd 3.20631e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 46790999 vol min/aver 0.327! load imb.: force 12.0% pme mesh/force 1.041 Step Time 46791000 93582.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39634e+03 2.39562e+04 1.80189e+04 1.66509e+02 3.45984e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61449e+04 -2.00955e+03 -2.59552e+05 6.12376e+02 -1.44806e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54170e+04 -8.93892e+04 1.69229e+06 2.96623e+02 3.30338e+02 Constr. rmsd 3.05095e-06 DD step 46791999 vol min/aver 0.328 load imb.: force 10.7% pme mesh/force 1.084 Step Time 46792000 93584.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37333e+03 2.47815e+04 1.80497e+04 1.89704e+02 3.36186e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60687e+04 -2.46375e+03 -2.59428e+05 5.90489e+02 -1.44477e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55084e+04 -8.89685e+04 1.69245e+06 2.97113e+02 1.54693e+02 Constr. rmsd 3.00150e-06 DD step 46792999 vol min/aver 0.317 load imb.: force 13.1% pme mesh/force 1.087 Step Time 46793000 93586.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49603e+03 2.43096e+04 1.80477e+04 1.81001e+02 3.54125e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61088e+04 -3.19360e+03 -2.58028e+05 6.08169e+02 -1.43929e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52853e+04 -8.86438e+04 1.69251e+06 2.95919e+02 -2.47175e+02 Constr. rmsd 3.07448e-06 DD step 46793999 vol min/aver 0.321 load imb.: force 9.8% pme mesh/force 1.086 Step Time 46794000 93588.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53624e+03 2.47852e+04 1.81371e+04 1.98753e+02 3.50947e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58062e+04 -2.69802e+03 -2.57519e+05 6.06157e+02 -1.42638e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61753e+04 -8.64626e+04 1.69237e+06 3.00683e+02 2.26370e+02 Constr. rmsd 3.09173e-06 DD step 46794999 vol min/aver 0.342 load imb.: force 10.6% pme mesh/force 1.066 Step Time 46795000 93590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50610e+03 2.44632e+04 1.81301e+04 1.73827e+02 3.47585e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58515e+04 -3.32662e+03 -2.57820e+05 5.73775e+02 -1.43972e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52634e+04 -8.87089e+04 1.69252e+06 2.95801e+02 -3.97338e+02 Constr. rmsd 2.99792e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46795999 vol min/aver 0.347! load imb.: force 12.2% pme mesh/force 1.099 Step Time 46796000 93592.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52046e+03 2.45356e+04 1.80276e+04 1.75843e+02 3.32641e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56471e+04 -1.91483e+03 -2.58574e+05 5.78551e+02 -1.43677e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54356e+04 -8.82414e+04 1.69248e+06 2.96723e+02 -3.63013e+00 Constr. rmsd 3.03802e-06 DD step 46796999 vol min/aver 0.361 load imb.: force 9.3% pme mesh/force 1.080 Step Time 46797000 93594.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36564e+03 2.43494e+04 1.78896e+04 2.12435e+02 3.57900e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59132e+04 -1.97949e+03 -2.59326e+05 6.10381e+02 -1.44386e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55781e+04 -8.88074e+04 1.69260e+06 2.97486e+02 5.44831e+02 Constr. rmsd 3.12642e-06 DD step 46797999 vol min/aver 0.364 load imb.: force 10.7% pme mesh/force 1.050 Step Time 46798000 93596.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34764e+03 2.45474e+04 1.79074e+04 1.74859e+02 3.45245e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59260e+04 -2.67373e+03 -2.58226e+05 5.77182e+02 -1.43967e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53477e+04 -8.86196e+04 1.69263e+06 2.96253e+02 3.15105e+01 Constr. rmsd 3.00265e-06 DD step 46798999 vol min/aver 0.362 load imb.: force 9.5% pme mesh/force 1.101 Step Time 46799000 93598.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49198e+03 2.44198e+04 1.77379e+04 1.56365e+02 3.37765e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58784e+04 -1.90950e+03 -2.58654e+05 5.91969e+02 -1.43909e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50541e+04 -8.88551e+04 1.69254e+06 2.94681e+02 -3.29076e+01 Constr. rmsd 3.00819e-06 DD step 46799999 vol min/aver 0.359 load imb.: force 9.4% pme mesh/force 1.135 Step Time 46800000 93600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35081e+03 2.45013e+04 1.79736e+04 1.75050e+02 3.38725e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59366e+04 -2.02115e+03 -2.58860e+05 6.29054e+02 -1.43928e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56777e+04 -8.82499e+04 1.69249e+06 2.98019e+02 4.30215e+01 Constr. rmsd 2.92225e-06 DD step 46800999 vol min/aver 0.353 load imb.: force 8.2% pme mesh/force 1.068 Step Time 46801000 93602.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51565e+03 2.45919e+04 1.78922e+04 1.87030e+02 3.44988e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59706e+04 -2.06795e+03 -2.59122e+05 5.93336e+02 -1.43990e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55074e+04 -8.84823e+04 1.69257e+06 2.97107e+02 -1.36145e+02 Constr. rmsd 2.89096e-06 DD step 46801999 vol min/aver 0.338 load imb.: force 9.2% pme mesh/force 1.093 Step Time 46802000 93604.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59747e+03 2.42269e+04 1.79842e+04 1.51903e+02 3.46277e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58839e+04 -3.18899e+03 -2.57332e+05 6.41794e+02 -1.43572e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56251e+04 -8.79468e+04 1.69249e+06 2.97738e+02 -4.38319e+02 Constr. rmsd 3.15127e-06 DD step 46802999 vol min/aver 0.336 load imb.: force 14.7% pme mesh/force 1.089 Step Time 46803000 93606.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51972e+03 2.43453e+04 1.79062e+04 1.78642e+02 3.51750e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60057e+04 -1.86087e+03 -2.58822e+05 5.93551e+02 -1.43617e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51364e+04 -8.84801e+04 1.69267e+06 2.95122e+02 2.40613e+02 Constr. rmsd 3.03298e-06 DD step 46803999 vol min/aver 0.353 load imb.: force 9.3% pme mesh/force 1.083 Step Time 46804000 93608.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56342e+03 2.44401e+04 1.80332e+04 1.63074e+02 3.45122e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59089e+04 -2.38949e+03 -2.57868e+05 6.07917e+02 -1.43089e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.68041e+04 -8.62852e+04 1.69268e+06 3.04048e+02 3.41562e+01 Constr. rmsd 3.19428e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 46804999 vol min/aver 0.336! load imb.: force 11.6% pme mesh/force 1.076 Step Time 46805000 93610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47886e+03 2.41899e+04 1.78776e+04 2.04169e+02 3.41962e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59676e+04 -2.62765e+03 -2.57609e+05 6.28448e+02 -1.43470e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57895e+04 -8.76805e+04 1.69267e+06 2.98617e+02 -5.20618e+02 Constr. rmsd 3.05434e-06 DD step 46805999 vol min/aver 0.317 load imb.: force 11.7% pme mesh/force 1.079 Step Time 46806000 93612.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54698e+03 2.40787e+04 1.78934e+04 2.25169e+02 3.42195e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62116e+04 -2.48447e+03 -2.58638e+05 6.41667e+02 -1.44103e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52395e+04 -8.88634e+04 1.69279e+06 2.95673e+02 -2.79709e+01 Constr. rmsd 3.15017e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 46806999 vol min/aver 0.308! load imb.: force 11.1% pme mesh/force 1.114 Step Time 46807000 93614.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38271e+03 2.41455e+04 1.79763e+04 2.13085e+02 3.54233e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59278e+04 -1.66764e+03 -2.59462e+05 6.01057e+02 -1.44341e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50169e+04 -8.93241e+04 1.69298e+06 2.94482e+02 4.30371e+02 Constr. rmsd 2.82105e-06 DD step 46807999 vol min/aver 0.315 load imb.: force 9.1% pme mesh/force 1.057 Step Time 46808000 93616.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46974e+03 2.43345e+04 1.78807e+04 2.09180e+02 3.42826e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60619e+04 -2.23492e+03 -2.59335e+05 6.05213e+02 -1.44580e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47294e+04 -8.98507e+04 1.69301e+06 2.92943e+02 -2.81315e+00 Constr. rmsd 2.95418e-06 DD step 46808999 vol min/aver 0.330 load imb.: force 12.7% pme mesh/force 1.063 Step Time 46809000 93618.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38283e+03 2.39217e+04 1.81656e+04 1.74453e+02 3.60822e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60825e+04 -2.45955e+03 -2.59357e+05 6.04052e+02 -1.44877e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50151e+04 -8.98616e+04 1.69294e+06 2.94473e+02 -2.70609e+01 Constr. rmsd 2.93758e-06 DD step 46809999 vol min/aver 0.332 load imb.: force 11.2% pme mesh/force 1.034 Step Time 46810000 93620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58632e+03 2.47661e+04 1.79943e+04 2.05067e+02 3.31380e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60562e+04 -2.52369e+03 -2.58636e+05 6.72636e+02 -1.43565e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57503e+04 -8.78144e+04 1.69318e+06 2.98408e+02 -2.67496e+02 Constr. rmsd 2.99665e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 46810999 vol min/aver 0.353! load imb.: force 11.3% pme mesh/force 1.070 Step Time 46811000 93622.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53634e+03 2.41458e+04 1.79500e+04 1.80894e+02 3.35505e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61508e+04 -2.60094e+03 -2.58252e+05 6.31260e+02 -1.43903e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55766e+04 -8.83262e+04 1.69299e+06 2.97478e+02 -2.25695e+02 Constr. rmsd 3.06070e-06 DD step 46811999 vol min/aver 0.340 load imb.: force 9.8% pme mesh/force 1.102 Step Time 46812000 93624.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42280e+03 2.44080e+04 1.81409e+04 1.76069e+02 3.43136e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60619e+04 -2.44432e+03 -2.58384e+05 6.25827e+02 -1.43561e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58117e+04 -8.77498e+04 1.69305e+06 2.98736e+02 3.97120e+02 Constr. rmsd 3.04468e-06 DD step 46812999 vol min/aver 0.336 load imb.: force 13.1% pme mesh/force 1.067 Step Time 46813000 93626.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48430e+03 2.43141e+04 1.82268e+04 2.04084e+02 3.52993e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61410e+04 -2.12640e+03 -2.58659e+05 5.77468e+02 -1.43308e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52701e+04 -8.80378e+04 1.69313e+06 2.95837e+02 6.71468e+02 Constr. rmsd 2.94044e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 46813999 vol min/aver 0.341! load imb.: force 11.6% pme mesh/force 1.077 Step Time 46814000 93628.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55856e+03 2.44406e+04 1.81213e+04 1.83151e+02 3.45380e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60242e+04 -2.64760e+03 -2.58012e+05 5.72542e+02 -1.43305e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64458e+04 -8.68596e+04 1.69324e+06 3.02130e+02 1.35162e+02 Constr. rmsd 2.87462e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 46814999 vol min/aver 0.342! load imb.: force 10.9% pme mesh/force 1.104 Step Time 46815000 93630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49846e+03 2.45027e+04 1.79688e+04 1.74584e+02 3.44843e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59700e+04 -2.32541e+03 -2.58641e+05 5.96960e+02 -1.43807e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47522e+04 -8.90545e+04 1.69316e+06 2.93065e+02 -1.13959e+01 Constr. rmsd 3.13408e-06 DD step 46815999 vol min/aver 0.342 load imb.: force 10.9% pme mesh/force 1.097 Step Time 46816000 93632.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43281e+03 2.43606e+04 1.79358e+04 1.79456e+02 3.42705e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61445e+04 -2.21410e+03 -2.58915e+05 6.55230e+02 -1.43994e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55093e+04 -8.84845e+04 1.69341e+06 2.97118e+02 -1.52227e+02 Constr. rmsd 3.02257e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 46816999 vol min/aver 0.337! load imb.: force 10.0% pme mesh/force 1.086 Step Time 46817000 93634.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40727e+03 2.42721e+04 1.80950e+04 1.96840e+02 3.39768e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61522e+04 -2.22002e+03 -2.59502e+05 6.20215e+02 -1.44581e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53751e+04 -8.92059e+04 1.69349e+06 2.96400e+02 1.16874e+02 Constr. rmsd 2.89386e-06 DD step 46817999 vol min/aver 0.337 load imb.: force 10.1% pme mesh/force 1.123 Step Time 46818000 93636.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40860e+03 2.43244e+04 1.79696e+04 1.83069e+02 3.34371e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59237e+04 -2.52178e+03 -2.58825e+05 6.02966e+02 -1.44591e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53626e+04 -8.92282e+04 1.69342e+06 2.96332e+02 -1.75760e+02 Constr. rmsd 3.11389e-06 DD step 46818999 vol min/aver 0.322 load imb.: force 9.8% pme mesh/force 1.105 Step Time 46819000 93638.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49816e+03 2.39347e+04 1.78160e+04 1.92285e+02 3.37389e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61806e+04 -1.88649e+03 -2.60073e+05 6.13921e+02 -1.45350e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45754e+04 -9.07743e+04 1.69337e+06 2.92119e+02 5.48632e+00 Constr. rmsd 3.13117e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46819999 vol min/aver 0.331! load imb.: force 11.2% pme mesh/force 1.090 Step Time 46820000 93640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41659e+03 2.40582e+04 1.79187e+04 1.66691e+02 3.44236e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60134e+04 -2.61802e+03 -2.58728e+05 6.43154e+02 -1.44687e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45872e+04 -9.00997e+04 1.69358e+06 2.92182e+02 1.31917e+02 Constr. rmsd 3.01879e-06 DD step 46820999 vol min/aver 0.310 load imb.: force 15.1% pme mesh/force 1.076 Step Time 46821000 93642.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35589e+03 2.45292e+04 1.77893e+04 1.78335e+02 3.44151e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59639e+04 -2.00121e+03 -2.59479e+05 5.91700e+02 -1.44630e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50366e+04 -8.95935e+04 1.69366e+06 2.94587e+02 2.34037e+02 Constr. rmsd 3.02172e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 46821999 vol min/aver 0.314! load imb.: force 8.7% pme mesh/force 1.114 Step Time 46822000 93644.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45009e+03 2.40518e+04 1.79731e+04 1.73063e+02 3.50407e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58316e+04 -2.46136e+03 -2.58508e+05 6.66595e+02 -1.44319e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55461e+04 -8.87724e+04 1.69351e+06 2.97315e+02 7.91336e+01 Constr. rmsd 2.99999e-06 DD step 46822999 vol min/aver 0.338 load imb.: force 9.3% pme mesh/force 1.118 Step Time 46823000 93646.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52840e+03 2.40018e+04 1.78745e+04 1.40202e+02 3.42549e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60804e+04 -2.64564e+03 -2.58800e+05 5.92718e+02 -1.44802e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46159e+04 -9.01865e+04 1.69356e+06 2.92336e+02 -5.84162e+01 Constr. rmsd 2.89712e-06 DD step 46823999 vol min/aver 0.308 load imb.: force 9.1% pme mesh/force 1.085 Step Time 46824000 93648.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41004e+03 2.39817e+04 1.78930e+04 1.67437e+02 3.35816e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57559e+04 -2.00783e+03 -2.59369e+05 6.11313e+02 -1.45199e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58135e+04 -8.93856e+04 1.69369e+06 2.98746e+02 4.34457e+02 Constr. rmsd 3.06717e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 46824999 vol min/aver 0.293! load imb.: force 9.2% pme mesh/force 1.123 Step Time 46825000 93650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50004e+03 2.41681e+04 1.79542e+04 1.95790e+02 3.35972e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59321e+04 -2.47655e+03 -2.59126e+05 6.19980e+02 -1.44872e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49201e+04 -8.99521e+04 1.69363e+06 2.93964e+02 -6.94740e+02 Constr. rmsd 2.93443e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 46825999 vol min/aver 0.306! load imb.: force 12.8% pme mesh/force 1.105 Step Time 46826000 93652.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31193e+03 2.40113e+04 1.79293e+04 2.23937e+02 3.48615e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60633e+04 -2.08748e+03 -2.59598e+05 5.78882e+02 -1.45080e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51795e+04 -8.99008e+04 1.69353e+06 2.95353e+02 3.74408e+02 Constr. rmsd 2.95855e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 46826999 vol min/aver 0.307! load imb.: force 10.6% pme mesh/force 1.089 Step Time 46827000 93654.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39157e+03 2.42848e+04 1.79959e+04 1.74923e+02 3.51622e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59304e+04 -1.88064e+03 -2.59178e+05 6.10855e+02 -1.44154e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54812e+04 -8.86731e+04 1.69366e+06 2.96968e+02 1.64926e+02 Constr. rmsd 2.99199e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 46827999 vol min/aver 0.333! load imb.: force 11.6% pme mesh/force 1.117 Step Time 46828000 93656.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46896e+03 2.48386e+04 1.79552e+04 1.99802e+02 3.33708e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56319e+04 -3.00732e+03 -2.57638e+05 5.82180e+02 -1.43632e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58313e+04 -8.78005e+04 1.69359e+06 2.98841e+02 -6.79700e+02 Constr. rmsd 3.04369e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 46828999 vol min/aver 0.335! load imb.: force 9.6% pme mesh/force 1.095 Step Time 46829000 93658.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54445e+03 2.45355e+04 1.81252e+04 1.84100e+02 3.33640e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57467e+04 -2.43212e+03 -2.58756e+05 6.07444e+02 -1.44109e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62626e+04 -8.78460e+04 1.69366e+06 3.01150e+02 -2.62570e+02 Constr. rmsd 2.99115e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 46829999 vol min/aver 0.322! load imb.: force 9.5% pme mesh/force 1.093 Step Time 46830000 93660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58956e+03 2.46108e+04 1.80492e+04 2.19000e+02 3.45898e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57106e+04 -2.36021e+03 -2.57629e+05 6.14795e+02 -1.42736e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56843e+04 -8.70516e+04 1.69361e+06 2.98054e+02 8.31288e+01 Constr. rmsd 3.08995e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 46830999 vol min/aver 0.328! load imb.: force 12.1% pme mesh/force 1.062 Step Time 46831000 93662.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70542e+03 2.44520e+04 1.80828e+04 1.66834e+02 3.48124e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58822e+04 -2.69131e+03 -2.57676e+05 6.31405e+02 -1.42965e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53864e+04 -8.75784e+04 1.69371e+06 2.96460e+02 6.89758e+01 Constr. rmsd 2.96484e-06 DD step 46831999 vol min/aver 0.347 load imb.: force 9.8% pme mesh/force 1.077 Step Time 46832000 93664.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60398e+03 2.43462e+04 1.79767e+04 1.64692e+02 3.36627e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61580e+04 -1.63330e+03 -2.59486e+05 6.09274e+02 -1.43894e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57449e+04 -8.81490e+04 1.69378e+06 2.98379e+02 3.65485e+01 Constr. rmsd 3.00261e-06 DD step 46832999 vol min/aver 0.342 load imb.: force 11.0% pme mesh/force 1.064 Step Time 46833000 93666.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43421e+03 2.39231e+04 1.79806e+04 1.85271e+02 3.42834e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60219e+04 -2.51032e+03 -2.59029e+05 5.97970e+02 -1.44968e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50795e+04 -8.98885e+04 1.69382e+06 2.94817e+02 -2.43453e+02 Constr. rmsd 2.95376e-06 DD step 46833999 vol min/aver 0.336 load imb.: force 11.6% pme mesh/force 1.088 Step Time 46834000 93668.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62496e+03 2.44734e+04 1.78214e+04 1.59655e+02 3.45330e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60857e+04 -2.71495e+03 -2.58611e+05 5.94539e+02 -1.44113e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49403e+04 -8.91730e+04 1.69405e+06 2.94072e+02 -4.15491e+02 Constr. rmsd 2.98668e-06 DD step 46834999 vol min/aver 0.322 load imb.: force 9.2% pme mesh/force 1.067 Step Time 46835000 93670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.80241e+03 2.47792e+04 1.79023e+04 2.02049e+02 3.42406e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58921e+04 -2.05601e+03 -2.58963e+05 5.80850e+02 -1.43436e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57924e+04 -8.76439e+04 1.69403e+06 2.98633e+02 -2.75306e+02 Constr. rmsd 2.88887e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46835999 vol min/aver 0.327! load imb.: force 9.4% pme mesh/force 1.098 Step Time 46836000 93672.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49442e+03 2.42261e+04 1.77789e+04 1.89499e+02 3.47619e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64743e+04 -2.20453e+03 -2.59118e+05 6.41197e+02 -1.44042e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52562e+04 -8.87862e+04 1.69408e+06 2.95763e+02 2.04239e+02 Constr. rmsd 3.04583e-06 DD step 46836999 vol min/aver 0.346 load imb.: force 13.5% pme mesh/force 1.088 Step Time 46837000 93674.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48014e+03 2.44098e+04 1.77951e+04 1.55190e+02 3.41926e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63550e+04 -2.41630e+03 -2.58637e+05 5.87934e+02 -1.43851e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52884e+04 -8.85625e+04 1.69423e+06 2.95935e+02 4.94765e+02 Constr. rmsd 2.83192e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46837999 vol min/aver 0.337! load imb.: force 8.7% pme mesh/force 1.112 Step Time 46838000 93676.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45009e+03 2.41258e+04 1.77296e+04 1.67006e+02 3.57324e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63417e+04 -2.90749e+03 -2.58609e+05 6.11531e+02 -1.44517e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51904e+04 -8.93271e+04 1.69427e+06 2.95410e+02 1.91554e+02 Constr. rmsd 2.98570e-06 DD step 46838999 vol min/aver 0.335 load imb.: force 11.4% pme mesh/force 1.054 Step Time 46839000 93678.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56504e+03 2.42295e+04 1.77609e+04 1.78221e+02 3.33226e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61647e+04 -2.45421e+03 -2.59598e+05 5.68394e+02 -1.45253e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53896e+04 -8.98632e+04 1.69441e+06 2.96477e+02 -2.25413e+01 Constr. rmsd 2.92839e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46839999 vol min/aver 0.333! load imb.: force 9.7% pme mesh/force 1.088 Step Time 46840000 93680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47198e+03 2.42006e+04 1.78729e+04 1.89771e+02 3.41224e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62171e+04 -2.13535e+03 -2.59231e+05 6.50536e+02 -1.44352e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52346e+04 -8.91172e+04 1.69429e+06 2.95647e+02 -1.52100e+02 Constr. rmsd 2.94990e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46840999 vol min/aver 0.332! load imb.: force 11.5% pme mesh/force 1.095 Step Time 46841000 93682.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54906e+03 2.43103e+04 1.77590e+04 1.75374e+02 3.46598e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62512e+04 -2.39514e+03 -2.59111e+05 6.55865e+02 -1.44340e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50393e+04 -8.93002e+04 1.69440e+06 2.94602e+02 1.07869e+02 Constr. rmsd 2.99072e-06 DD step 46841999 vol min/aver 0.326 load imb.: force 8.7% pme mesh/force 1.087 Step Time 46842000 93684.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61785e+03 2.46289e+04 1.79589e+04 2.13811e+02 3.41514e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60970e+04 -2.19820e+03 -2.59449e+05 6.36240e+02 -1.44079e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53842e+04 -8.86947e+04 1.69458e+06 2.96448e+02 2.05122e+02 Constr. rmsd 2.97627e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 46842999 vol min/aver 0.345! load imb.: force 9.1% pme mesh/force 1.103 Step Time 46843000 93686.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47147e+03 2.45055e+04 1.78531e+04 1.69602e+02 3.32048e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61339e+04 -2.54351e+03 -2.58940e+05 5.83694e+02 -1.44446e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46876e+04 -8.97580e+04 1.69451e+06 2.92719e+02 -8.49962e+00 Constr. rmsd 2.94606e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 46843999 vol min/aver 0.350! load imb.: force 11.5% pme mesh/force 1.101 Step Time 46844000 93688.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36144e+03 2.40274e+04 1.78762e+04 2.07366e+02 3.43718e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62048e+04 -2.76036e+03 -2.59059e+05 6.56070e+02 -1.45049e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54711e+04 -8.95774e+04 1.69442e+06 2.96913e+02 2.96887e+01 Constr. rmsd 2.88704e-06 DD step 46844999 vol min/aver 0.344 load imb.: force 11.9% pme mesh/force 1.086 Step Time 46845000 93690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47145e+03 2.46526e+04 1.79202e+04 2.20670e+02 3.37181e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60797e+04 -2.28124e+03 -2.59141e+05 5.97514e+02 -1.44108e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61917e+04 -8.79164e+04 1.69463e+06 3.00770e+02 3.55773e+02 Constr. rmsd 2.97626e-06 DD step 46845999 vol min/aver 0.363 load imb.: force 13.5% pme mesh/force 1.106 Step Time 46846000 93692.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45630e+03 2.44295e+04 1.79126e+04 1.89742e+02 3.44727e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63824e+04 -2.31258e+03 -2.59879e+05 6.25720e+02 -1.44748e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47873e+04 -8.99610e+04 1.69463e+06 2.93253e+02 3.08058e+02 Constr. rmsd 3.01308e-06 DD step 46846999 vol min/aver 0.372 load imb.: force 11.6% pme mesh/force 1.082 Step Time 46847000 93694.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33488e+03 2.42360e+04 1.79075e+04 2.28925e+02 3.54389e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63263e+04 -1.84546e+03 -2.59940e+05 6.03041e+02 -1.44604e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47489e+04 -8.98555e+04 1.69460e+06 2.93048e+02 7.33055e+02 Constr. rmsd 3.03258e-06 DD step 46847999 vol min/aver 0.348 load imb.: force 9.0% pme mesh/force 1.062 Step Time 46848000 93696.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45487e+03 2.43558e+04 1.79235e+04 1.65474e+02 3.36393e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64093e+04 -2.56236e+03 -2.58704e+05 6.14901e+02 -1.43979e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50425e+04 -8.89364e+04 1.69460e+06 2.94619e+02 1.16849e+02 Constr. rmsd 3.06867e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46848999 vol min/aver 0.326! load imb.: force 11.0% pme mesh/force 1.087 Step Time 46849000 93698.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37032e+03 2.45207e+04 1.78593e+04 1.63926e+02 3.41624e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63215e+04 -2.09664e+03 -2.59383e+05 6.37436e+02 -1.44190e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49771e+04 -8.92129e+04 1.69461e+06 2.94269e+02 1.93003e+02 Constr. rmsd 3.07000e-06 DD step 46849999 vol min/aver 0.322 load imb.: force 10.1% pme mesh/force 1.077 Step Time 46850000 93700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.15815e+03 2.42785e+04 1.79353e+04 1.72715e+02 3.45895e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65111e+04 -2.16524e+03 -2.59100e+05 6.28695e+02 -1.44122e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56736e+04 -8.84481e+04 1.69470e+06 2.97997e+02 2.48497e+02 Constr. rmsd 3.14828e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 46850999 vol min/aver 0.342! load imb.: force 10.0% pme mesh/force 1.071 Step Time 46851000 93702.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55462e+03 2.45205e+04 1.77052e+04 2.05949e+02 3.40251e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62597e+04 -1.89093e+03 -2.59437e+05 6.43510e+02 -1.44036e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54163e+04 -8.86194e+04 1.69470e+06 2.96620e+02 1.26893e+02 Constr. rmsd 3.00435e-06 DD step 46851999 vol min/aver 0.327 load imb.: force 15.0% pme mesh/force 1.084 Step Time 46852000 93704.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58536e+03 2.45119e+04 1.79601e+04 2.03478e+02 3.47152e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61313e+04 -2.36628e+03 -2.59496e+05 6.03299e+02 -1.44395e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61762e+04 -8.82192e+04 1.69482e+06 3.00687e+02 1.14506e+02 Constr. rmsd 3.06206e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 46852999 vol min/aver 0.331! load imb.: force 9.7% pme mesh/force 1.063 Step Time 46853000 93706.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33848e+03 2.45544e+04 1.78990e+04 1.52648e+02 3.38453e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63530e+04 -2.21030e+03 -2.59911e+05 6.53049e+02 -1.44786e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56246e+04 -8.91616e+04 1.69492e+06 2.97735e+02 2.22517e+02 Constr. rmsd 3.00794e-06 DD step 46853999 vol min/aver 0.344 load imb.: force 7.9% pme mesh/force 1.082 Step Time 46854000 93708.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51673e+03 2.44993e+04 1.79945e+04 1.67219e+02 3.41052e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62075e+04 -2.34563e+03 -2.57910e+05 6.33758e+02 -1.42826e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57188e+04 -8.71074e+04 1.69479e+06 2.98239e+02 4.45005e+02 Constr. rmsd 3.02386e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 46854999 vol min/aver 0.346! load imb.: force 9.2% pme mesh/force 1.091 Step Time 46855000 93710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55301e+03 2.45899e+04 1.79044e+04 2.00471e+02 3.41955e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61783e+04 -2.60116e+03 -2.58371e+05 6.17050e+02 -1.43510e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51924e+04 -8.83174e+04 1.69488e+06 2.95422e+02 3.58385e+02 Constr. rmsd 3.03575e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 46855999 vol min/aver 0.356! load imb.: force 8.6% pme mesh/force 1.087 Step Time 46856000 93712.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49984e+03 2.46929e+04 1.78392e+04 1.83787e+02 3.32899e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61562e+04 -2.54294e+03 -2.58830e+05 6.00203e+02 -1.44072e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55408e+04 -8.85309e+04 1.69485e+06 2.97286e+02 -1.05268e+02 Constr. rmsd 3.02160e-06 DD step 46856999 vol min/aver 0.364 load imb.: force 9.5% pme mesh/force 1.096 Step Time 46857000 93714.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52489e+03 2.43161e+04 1.80507e+04 1.82246e+02 3.58914e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64012e+04 -1.14936e+03 -2.60691e+05 6.35974e+02 -1.44140e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53254e+04 -8.88145e+04 1.69483e+06 2.96133e+02 5.46858e+02 Constr. rmsd 3.11000e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 46857999 vol min/aver 0.341! load imb.: force 12.0% pme mesh/force 1.097 Step Time 46858000 93716.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37599e+03 2.43373e+04 1.80389e+04 1.97262e+02 3.46693e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64286e+04 -1.72659e+03 -2.60027e+05 6.59571e+02 -1.44249e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56414e+04 -8.86075e+04 1.69482e+06 2.97825e+02 1.84243e+02 Constr. rmsd 2.99988e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 46858999 vol min/aver 0.343! load imb.: force 10.3% pme mesh/force 1.100 Step Time 46859000 93718.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53644e+03 2.48892e+04 1.79608e+04 1.30180e+02 3.37182e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62838e+04 -1.86517e+03 -2.59702e+05 6.83628e+02 -1.43711e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59173e+04 -8.77940e+04 1.69495e+06 2.99302e+02 6.12214e+02 Constr. rmsd 2.92285e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 46859999 vol min/aver 0.349! load imb.: force 13.2% pme mesh/force 1.054 Step Time 46860000 93720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53887e+03 2.43439e+04 1.80714e+04 1.72056e+02 3.44926e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63310e+04 -1.94002e+03 -2.60228e+05 6.12330e+02 -1.44650e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57743e+04 -8.88754e+04 1.69481e+06 2.98536e+02 8.90072e+00 Constr. rmsd 2.96327e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46860999 vol min/aver 0.344! load imb.: force 10.1% pme mesh/force 1.069 Step Time 46861000 93722.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49974e+03 2.44718e+04 1.79513e+04 1.78628e+02 3.44266e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64852e+04 -2.32137e+03 -2.59242e+05 6.20472e+02 -1.43914e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50544e+04 -8.88598e+04 1.69490e+06 2.94683e+02 1.86828e+02 Constr. rmsd 2.97513e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 46861999 vol min/aver 0.350! load imb.: force 11.4% pme mesh/force 1.084 Step Time 46862000 93724.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56828e+03 2.43144e+04 1.78486e+04 1.94491e+02 3.48337e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63432e+04 -2.38161e+03 -2.58467e+05 6.26856e+02 -1.43470e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52679e+04 -8.82019e+04 1.69480e+06 2.95826e+02 -2.71994e+02 Constr. rmsd 2.97834e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46862999 vol min/aver 0.349! load imb.: force 14.2% pme mesh/force 1.065 Step Time 46863000 93726.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49172e+03 2.41537e+04 1.78856e+04 1.58884e+02 3.46331e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65200e+04 -2.60945e+03 -2.58678e+05 6.61015e+02 -1.43953e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45613e+04 -8.93920e+04 1.69488e+06 2.92043e+02 5.85789e+01 Constr. rmsd 2.98737e-06 DD step 46863999 vol min/aver 0.349 load imb.: force 11.1% pme mesh/force 1.099 Step Time 46864000 93728.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55486e+03 2.43970e+04 1.80747e+04 1.77488e+02 3.43547e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61898e+04 -1.88180e+03 -2.59625e+05 6.33777e+02 -1.44043e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49777e+04 -8.90656e+04 1.69499e+06 2.94272e+02 -9.08752e+01 Constr. rmsd 2.95084e-06 DD step 46864999 vol min/aver 0.358 load imb.: force 10.8% pme mesh/force 1.093 Step Time 46865000 93730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34721e+03 2.41124e+04 1.79584e+04 1.68648e+02 3.44386e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62739e+04 -1.02227e+03 -2.60470e+05 6.38912e+02 -1.44549e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53415e+04 -8.92074e+04 1.69503e+06 2.96220e+02 3.83861e+02 Constr. rmsd 2.95982e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 46865999 vol min/aver 0.351! load imb.: force 10.4% pme mesh/force 1.076 Step Time 46866000 93732.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43857e+03 2.46816e+04 1.79077e+04 1.78035e+02 3.40485e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63697e+04 -2.58603e+03 -2.58544e+05 6.30852e+02 -1.43519e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48855e+04 -8.86335e+04 1.69515e+06 2.93779e+02 1.46731e+02 Constr. rmsd 3.03928e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46866999 vol min/aver 0.356! load imb.: force 12.1% pme mesh/force 1.075 Step Time 46867000 93734.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55783e+03 2.44164e+04 1.81182e+04 1.53557e+02 3.35984e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61649e+04 -2.43334e+03 -2.58301e+05 6.11326e+02 -1.43352e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49418e+04 -8.84101e+04 1.69500e+06 2.94080e+02 -4.17804e+02 Constr. rmsd 3.05013e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46867999 vol min/aver 0.349! load imb.: force 10.7% pme mesh/force 1.043 Step Time 46868000 93736.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46748e+03 2.44637e+04 1.78462e+04 1.74901e+02 3.34519e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62854e+04 -1.38564e+03 -2.59704e+05 6.29361e+02 -1.43877e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50216e+04 -8.88557e+04 1.69515e+06 2.94507e+02 -9.99560e+01 Constr. rmsd 2.94591e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46868999 vol min/aver 0.364! load imb.: force 8.7% pme mesh/force 1.087 Step Time 46869000 93738.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58141e+03 2.42555e+04 1.79415e+04 2.03171e+02 3.41053e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64657e+04 -2.95717e+03 -2.58670e+05 6.24894e+02 -1.44144e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58217e+04 -8.83227e+04 1.69516e+06 2.98790e+02 -4.82364e+02 Constr. rmsd 2.99514e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46869999 vol min/aver 0.353! load imb.: force 11.3% pme mesh/force 1.097 Step Time 46870000 93740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34800e+03 2.44189e+04 1.80079e+04 2.12536e+02 3.41297e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63797e+04 -2.41172e+03 -2.58713e+05 6.31196e+02 -1.43714e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48369e+04 -8.88770e+04 1.69518e+06 2.93518e+02 -2.09064e+01 Constr. rmsd 2.96533e-06 DD step 46870999 vol min/aver 0.360 load imb.: force 9.8% pme mesh/force 1.073 Step Time 46871000 93742.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42024e+03 2.44919e+04 1.78758e+04 2.10611e+02 3.38482e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63249e+04 -2.08860e+03 -2.59654e+05 6.04411e+02 -1.44430e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46367e+04 -8.97935e+04 1.69525e+06 2.92447e+02 -4.88553e+02 Constr. rmsd 3.01458e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46871999 vol min/aver 0.361! load imb.: force 10.0% pme mesh/force 1.063 Step Time 46872000 93744.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47363e+03 2.48155e+04 1.78525e+04 2.23426e+02 3.35856e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62476e+04 -2.24801e+03 -2.58783e+05 6.04300e+02 -1.43455e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47799e+04 -8.86753e+04 1.69528e+06 2.93214e+02 -2.28400e+02 Constr. rmsd 2.92745e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46872999 vol min/aver 0.350! load imb.: force 12.8% pme mesh/force 1.038 Step Time 46873000 93746.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55349e+03 2.43784e+04 1.79084e+04 1.67285e+02 3.47528e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62581e+04 -2.03965e+03 -2.59691e+05 5.75401e+02 -1.44415e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53746e+04 -8.90400e+04 1.69545e+06 2.96397e+02 2.90297e+01 Constr. rmsd 3.00136e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 46873999 vol min/aver 0.357! load imb.: force 11.7% pme mesh/force 1.069 Step Time 46874000 93748.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51270e+03 2.46085e+04 1.81095e+04 1.73341e+02 3.38915e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62768e+04 -2.31272e+03 -2.59413e+05 6.50506e+02 -1.44006e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51601e+04 -8.88455e+04 1.69557e+06 2.95249e+02 2.46752e+01 Constr. rmsd 2.97081e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 46874999 vol min/aver 0.357! load imb.: force 13.6% pme mesh/force 1.047 Step Time 46875000 93750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34846e+03 2.46023e+04 1.81269e+04 1.83639e+02 3.56344e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61747e+04 -2.03300e+03 -2.59538e+05 6.01632e+02 -1.43970e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51635e+04 -8.88063e+04 1.69571e+06 2.95267e+02 4.32815e+02 Constr. rmsd 3.05740e-06 DD step 46875999 vol min/aver 0.352 load imb.: force 12.3% pme mesh/force 1.066 Step Time 46876000 93752.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51839e+03 2.44232e+04 1.81713e+04 1.79279e+02 3.50051e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62696e+04 -1.81589e+03 -2.60055e+05 5.89241e+02 -1.44219e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58379e+04 -8.83815e+04 1.69573e+06 2.98877e+02 5.81054e+02 Constr. rmsd 3.03479e-06 DD step 46876999 vol min/aver 0.361 load imb.: force 13.6% pme mesh/force 1.047 Step Time 46877000 93754.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35738e+03 2.43874e+04 1.79156e+04 2.12942e+02 3.35791e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61765e+04 -2.21304e+03 -2.59669e+05 6.09879e+02 -1.44864e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58583e+04 -8.90062e+04 1.69563e+06 2.98986e+02 9.31671e+01 Constr. rmsd 3.14093e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46877999 vol min/aver 0.354! load imb.: force 9.2% pme mesh/force 1.108 Step Time 46878000 93756.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37260e+03 2.42541e+04 1.78498e+04 1.75547e+02 3.50768e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65700e+04 -1.64151e+03 -2.60301e+05 6.02039e+02 -1.44611e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53062e+04 -8.93048e+04 1.69566e+06 2.96031e+02 3.22236e+02 Constr. rmsd 2.98452e-06 DD step 46878999 vol min/aver 0.343 load imb.: force 18.6% pme mesh/force 1.024 Step Time 46879000 93758.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46453e+03 2.45006e+04 1.77764e+04 2.10792e+02 3.41100e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64521e+04 -2.44768e+03 -2.58859e+05 5.96534e+02 -1.43895e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50265e+04 -8.88683e+04 1.69574e+06 2.94534e+02 -2.34813e+02 Constr. rmsd 2.88996e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46879999 vol min/aver 0.344! load imb.: force 10.4% pme mesh/force 1.100 Step Time 46880000 93760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49834e+03 2.41934e+04 1.80012e+04 1.79797e+02 3.34855e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62250e+04 -2.31905e+03 -2.59769e+05 5.87492e+02 -1.45055e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51120e+04 -8.99425e+04 1.69567e+06 2.94991e+02 2.86773e+01 Constr. rmsd 2.91818e-06 DD step 46880999 vol min/aver 0.339 load imb.: force 11.7% pme mesh/force 1.082 Step Time 46881000 93762.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66162e+03 2.41340e+04 1.80847e+04 2.01598e+02 3.39201e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63311e+04 -2.24433e+03 -2.59461e+05 6.31172e+02 -1.44269e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49388e+04 -8.93306e+04 1.69570e+06 2.94064e+02 6.90199e+01 Constr. rmsd 2.92865e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46881999 vol min/aver 0.324! load imb.: force 9.8% pme mesh/force 1.051 Step Time 46882000 93764.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47691e+03 2.45365e+04 1.81457e+04 2.14726e+02 3.41549e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61620e+04 -2.37544e+03 -2.59090e+05 5.97664e+02 -1.43917e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53517e+04 -8.85650e+04 1.69573e+06 2.96274e+02 -1.80858e+02 Constr. rmsd 3.05643e-06 DD step 46882999 vol min/aver 0.318 load imb.: force 10.4% pme mesh/force 1.061 Step Time 46883000 93766.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35138e+03 2.44167e+04 1.79520e+04 1.51589e+02 3.51908e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63201e+04 -2.01946e+03 -2.59475e+05 6.01755e+02 -1.44182e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53367e+04 -8.88450e+04 1.69567e+06 2.96194e+02 2.56418e+02 Constr. rmsd 2.95501e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46883999 vol min/aver 0.330! load imb.: force 10.3% pme mesh/force 1.102 Step Time 46884000 93768.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47204e+03 2.42669e+04 1.80893e+04 2.05467e+02 3.43746e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62122e+04 -2.05078e+03 -2.59604e+05 6.11936e+02 -1.44360e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48411e+04 -8.95185e+04 1.69559e+06 2.93541e+02 4.48151e+01 Constr. rmsd 3.05501e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46884999 vol min/aver 0.324! load imb.: force 11.6% pme mesh/force 1.082 Step Time 46885000 93770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58744e+03 2.44895e+04 1.79403e+04 1.86411e+02 3.38278e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61591e+04 -2.22939e+03 -2.59106e+05 6.50488e+02 -1.43939e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52763e+04 -8.86628e+04 1.69571e+06 2.95871e+02 -3.22784e+02 Constr. rmsd 2.92160e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46885999 vol min/aver 0.322! load imb.: force 10.4% pme mesh/force 1.087 Step Time 46886000 93772.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31727e+03 2.42422e+04 1.80730e+04 1.47147e+02 3.27201e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62127e+04 -2.06471e+03 -2.59720e+05 6.14380e+02 -1.44906e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49260e+04 -8.99803e+04 1.69583e+06 2.93996e+02 -6.06977e+02 Constr. rmsd 2.95825e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46886999 vol min/aver 0.319! load imb.: force 10.6% pme mesh/force 1.084 Step Time 46887000 93774.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51416e+03 2.42982e+04 1.79249e+04 1.54954e+02 3.48578e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65425e+04 -1.52942e+03 -2.60515e+05 6.04264e+02 -1.44520e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49753e+04 -8.95449e+04 1.69600e+06 2.94259e+02 -2.05012e+02 Constr. rmsd 2.95546e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46887999 vol min/aver 0.336! load imb.: force 10.2% pme mesh/force 1.056 Step Time 46888000 93776.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31963e+03 2.40811e+04 1.78586e+04 1.98619e+02 3.47712e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66630e+04 -1.89154e+03 -2.60272e+05 5.77260e+02 -1.44988e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52452e+04 -8.97426e+04 1.69598e+06 2.95704e+02 4.96743e+02 Constr. rmsd 2.98269e-06 DD step 46888999 vol min/aver 0.329 load imb.: force 10.8% pme mesh/force 1.041 Step Time 46889000 93778.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44937e+03 2.41314e+04 1.79505e+04 1.72142e+02 3.30516e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63641e+04 -2.23686e+03 -2.59866e+05 6.20624e+02 -1.45110e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48413e+04 -9.02686e+04 1.69601e+06 2.93542e+02 -3.67919e+02 Constr. rmsd 3.05206e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46889999 vol min/aver 0.355! load imb.: force 11.3% pme mesh/force 1.080 Step Time 46890000 93780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42462e+03 2.40293e+04 1.77253e+04 1.44726e+02 3.37164e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63487e+04 -1.91198e+03 -2.60557e+05 6.10349e+02 -1.45814e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46695e+04 -9.11450e+04 1.69602e+06 2.92623e+02 3.86964e+02 Constr. rmsd 2.79020e-06 DD step 46890999 vol min/aver 0.332 load imb.: force 9.7% pme mesh/force 1.102 Step Time 46891000 93782.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38484e+03 2.41241e+04 1.79634e+04 2.14035e+02 3.56525e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62521e+04 -2.11119e+03 -2.59760e+05 6.26399e+02 -1.44741e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53425e+04 -8.93989e+04 1.69608e+06 2.96225e+02 3.42880e+02 Constr. rmsd 3.06803e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46891999 vol min/aver 0.323! load imb.: force 11.8% pme mesh/force 1.095 Step Time 46892000 93784.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40127e+03 2.43309e+04 1.80968e+04 1.67102e+02 3.45860e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63614e+04 -2.01043e+03 -2.59416e+05 6.04230e+02 -1.44006e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50121e+04 -8.89936e+04 1.69613e+06 2.94456e+02 1.54996e+02 Constr. rmsd 2.96149e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46892999 vol min/aver 0.324! load imb.: force 10.9% pme mesh/force 1.072 Step Time 46893000 93786.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48419e+03 2.43493e+04 1.82455e+04 2.13724e+02 3.52028e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64304e+04 -2.37484e+03 -2.59001e+05 5.94389e+02 -1.43538e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49962e+04 -8.85420e+04 1.69610e+06 2.94371e+02 2.25543e+02 Constr. rmsd 2.98695e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 46893999 vol min/aver 0.326! load imb.: force 10.5% pme mesh/force 1.113 Step Time 46894000 93788.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36703e+03 2.41218e+04 1.80696e+04 1.63799e+02 3.43332e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64280e+04 -2.74226e+03 -2.58932e+05 6.28544e+02 -1.44463e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56320e+04 -8.88306e+04 1.69606e+06 2.97774e+02 -8.88205e+01 Constr. rmsd 3.16072e-06 DD step 46894999 vol min/aver 0.346 load imb.: force 15.9% pme mesh/force 1.096 Step Time 46895000 93790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40709e+03 2.39771e+04 1.80159e+04 2.00967e+02 3.43260e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63691e+04 -2.03245e+03 -2.59674e+05 6.54784e+02 -1.44649e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54227e+04 -8.92260e+04 1.69622e+06 2.96654e+02 3.47578e+02 Constr. rmsd 3.01744e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46895999 vol min/aver 0.356! load imb.: force 11.4% pme mesh/force 1.058 Step Time 46896000 93792.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60941e+03 2.42569e+04 1.78386e+04 1.82246e+02 3.42185e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61761e+04 -2.47729e+03 -2.58668e+05 6.04445e+02 -1.44056e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47098e+04 -8.93461e+04 1.69633e+06 2.92838e+02 -1.11149e+02 Constr. rmsd 2.97460e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46896999 vol min/aver 0.361! load imb.: force 10.2% pme mesh/force 1.065 Step Time 46897000 93794.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23109e+03 2.44952e+04 1.81031e+04 2.04123e+02 3.23298e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59412e+04 -2.21920e+03 -2.59517e+05 6.36037e+02 -1.44892e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48183e+04 -9.00737e+04 1.69630e+06 2.93419e+02 6.74613e+01 Constr. rmsd 2.94909e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 46897999 vol min/aver 0.372! load imb.: force 11.5% pme mesh/force 1.107 Step Time 46898000 93796.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48361e+03 2.43353e+04 1.79381e+04 1.54353e+02 3.41411e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65727e+04 -2.08698e+03 -2.59711e+05 6.70043e+02 -1.44230e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50178e+04 -8.92124e+04 1.69622e+06 2.94487e+02 -1.66106e+02 Constr. rmsd 2.94264e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 46898999 vol min/aver 0.350! load imb.: force 11.0% pme mesh/force 1.062 Step Time 46899000 93798.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43650e+03 2.42015e+04 1.80271e+04 2.19533e+02 3.45318e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62621e+04 -1.98990e+03 -2.59792e+05 6.51768e+02 -1.44530e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55853e+04 -8.89444e+04 1.69631e+06 2.97524e+02 2.38969e+02 Constr. rmsd 3.03372e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 46899999 vol min/aver 0.359! load imb.: force 8.6% pme mesh/force 1.058 Step Time 46900000 93800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43168e+03 2.43242e+04 1.79217e+04 1.77840e+02 3.38554e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62269e+04 -1.49818e+03 -2.59907e+05 5.94152e+02 -1.44343e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45701e+04 -8.97731e+04 1.69633e+06 2.92091e+02 -1.07245e+02 Constr. rmsd 2.95559e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46900999 vol min/aver 0.364! load imb.: force 10.7% pme mesh/force 1.038 Step Time 46901000 93802.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67130e+03 2.46778e+04 1.80105e+04 2.10428e+02 3.44539e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63874e+04 -1.88920e+03 -2.59473e+05 6.25886e+02 -1.43333e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49266e+04 -8.84064e+04 1.69638e+06 2.93999e+02 2.89857e+02 Constr. rmsd 2.85807e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46901999 vol min/aver 0.351! load imb.: force 13.7% pme mesh/force 1.094 Step Time 46902000 93804.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50785e+03 2.44217e+04 1.79565e+04 2.25458e+02 3.53683e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64279e+04 -2.63818e+03 -2.59009e+05 6.22301e+02 -1.43948e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48427e+04 -8.91056e+04 1.69643e+06 2.93550e+02 -5.99105e+01 Constr. rmsd 2.85244e-06 DD step 46902999 vol min/aver 0.339 load imb.: force 11.6% pme mesh/force 1.104 Step Time 46903000 93806.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51918e+03 2.43118e+04 1.79115e+04 1.47388e+02 3.39201e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64269e+04 -2.38290e+03 -2.58979e+05 5.64643e+02 -1.44088e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50882e+04 -8.89999e+04 1.69658e+06 2.94864e+02 -4.73302e+01 Constr. rmsd 2.97568e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46903999 vol min/aver 0.341! load imb.: force 9.8% pme mesh/force 1.061 Step Time 46904000 93808.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49470e+03 2.43506e+04 1.79398e+04 1.81792e+02 3.41543e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63759e+04 -2.50695e+03 -2.59034e+05 5.85262e+02 -1.44197e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48497e+04 -8.93474e+04 1.69665e+06 2.93587e+02 -1.77192e+02 Constr. rmsd 2.99134e-06 DD step 46904999 vol min/aver 0.338 load imb.: force 8.3% pme mesh/force 1.076 Step Time 46905000 93810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28198e+03 2.44007e+04 1.78933e+04 2.03337e+02 3.47543e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64946e+04 -2.55252e+03 -2.59459e+05 6.12565e+02 -1.44650e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54616e+04 -8.91883e+04 1.69669e+06 2.96862e+02 -2.89638e+02 Constr. rmsd 2.97134e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46905999 vol min/aver 0.321! load imb.: force 8.7% pme mesh/force 1.070 Step Time 46906000 93812.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49251e+03 2.43209e+04 1.77477e+04 1.61322e+02 3.39477e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63951e+04 -1.84061e+03 -2.59638e+05 6.29039e+02 -1.44337e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48837e+04 -8.94536e+04 1.69667e+06 2.93769e+02 1.84772e+02 Constr. rmsd 2.90814e-06 DD step 46906999 vol min/aver 0.328 load imb.: force 14.4% pme mesh/force 1.067 Step Time 46907000 93814.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49859e+03 2.48562e+04 1.79403e+04 1.87734e+02 3.48540e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64051e+04 -2.41804e+03 -2.59211e+05 6.37355e+02 -1.43619e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49493e+04 -8.86694e+04 1.69679e+06 2.94120e+02 1.25861e+02 Constr. rmsd 2.89376e-06 DD step 46907999 vol min/aver 0.328 load imb.: force 13.8% pme mesh/force 1.087 Step Time 46908000 93816.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48641e+03 2.42208e+04 1.80117e+04 1.75170e+02 3.35388e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64232e+04 -2.26585e+03 -2.59424e+05 6.27452e+02 -1.44391e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52918e+04 -8.90996e+04 1.69662e+06 2.95953e+02 -1.93138e+02 Constr. rmsd 2.98448e-06 DD step 46908999 vol min/aver 0.335 load imb.: force 9.0% pme mesh/force 1.108 Step Time 46909000 93818.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62164e+03 2.39281e+04 1.79286e+04 1.81431e+02 3.52317e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64346e+04 -2.44063e+03 -2.59138e+05 5.95676e+02 -1.44365e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51658e+04 -8.91993e+04 1.69668e+06 2.95279e+02 -2.61748e+02 Constr. rmsd 2.92787e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46909999 vol min/aver 0.313! load imb.: force 8.2% pme mesh/force 1.098 Step Time 46910000 93820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53193e+03 2.43007e+04 1.79053e+04 1.67518e+02 3.42774e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65176e+04 -2.49575e+03 -2.59149e+05 6.00925e+02 -1.44193e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54842e+04 -8.87086e+04 1.69678e+06 2.96983e+02 -2.07922e+02 Constr. rmsd 3.06013e-06 DD step 46910999 vol min/aver 0.334 load imb.: force 13.7% pme mesh/force 1.040 Step Time 46911000 93822.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60940e+03 2.42769e+04 1.77622e+04 1.73665e+02 3.42536e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66177e+04 -1.88326e+03 -2.60259e+05 6.66266e+02 -1.44611e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47377e+04 -8.98733e+04 1.69685e+06 2.92988e+02 -2.88954e+02 Constr. rmsd 2.99278e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46911999 vol min/aver 0.346! load imb.: force 9.6% pme mesh/force 1.058 Step Time 46912000 93824.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38118e+03 2.42066e+04 1.78396e+04 1.87946e+02 3.47227e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66115e+04 -1.70495e+03 -2.60023e+05 5.64433e+02 -1.44465e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51082e+04 -8.93567e+04 1.69680e+06 2.94971e+02 1.39763e+02 Constr. rmsd 2.97068e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46912999 vol min/aver 0.328! load imb.: force 11.1% pme mesh/force 1.053 Step Time 46913000 93826.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46957e+03 2.42729e+04 1.81149e+04 2.15427e+02 3.47880e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64825e+04 -2.02076e+03 -2.60148e+05 5.96409e+02 -1.44538e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50705e+04 -8.94680e+04 1.69722e+06 2.94769e+02 1.59250e+02 Constr. rmsd 2.92907e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46913999 vol min/aver 0.332! load imb.: force 11.3% pme mesh/force 1.033 Step Time 46914000 93828.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32214e+03 2.41308e+04 1.81322e+04 2.27174e+02 3.39765e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63200e+04 -3.06618e+03 -2.58807e+05 6.21886e+02 -1.44721e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52357e+04 -8.94853e+04 1.69701e+06 2.95653e+02 -1.27454e+02 Constr. rmsd 2.88857e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46914999 vol min/aver 0.333! load imb.: force 12.5% pme mesh/force 1.090 Step Time 46915000 93830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52839e+03 2.36753e+04 1.79299e+04 1.84994e+02 3.47346e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65112e+04 -2.47255e+03 -2.59607e+05 6.27694e+02 -1.45149e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50453e+04 -9.01037e+04 1.69703e+06 2.94634e+02 -2.25575e+01 Constr. rmsd 2.93958e-06 DD step 46915999 vol min/aver 0.322 load imb.: force 10.8% pme mesh/force 1.126 Step Time 46916000 93832.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40832e+03 2.41787e+04 1.79963e+04 1.84303e+02 3.43585e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62178e+04 -2.87435e+03 -2.58221e+05 6.29154e+02 -1.44045e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52442e+04 -8.88010e+04 1.69702e+06 2.95699e+02 -5.78132e+02 Constr. rmsd 3.12401e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46916999 vol min/aver 0.321! load imb.: force 10.7% pme mesh/force 1.095 Step Time 46917000 93834.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48283e+03 2.44678e+04 1.80896e+04 2.03313e+02 3.41496e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59477e+04 -2.17483e+03 -2.59192e+05 5.99950e+02 -1.44161e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61142e+04 -8.80470e+04 1.69710e+06 3.00355e+02 2.42079e+02 Constr. rmsd 3.18005e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46917999 vol min/aver 0.311! load imb.: force 9.1% pme mesh/force 1.111 Step Time 46918000 93836.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52523e+03 2.43957e+04 1.80866e+04 1.91827e+02 3.40980e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60972e+04 -2.32159e+03 -2.59201e+05 6.15644e+02 -1.44201e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48649e+04 -8.93357e+04 1.69731e+06 2.93668e+02 -1.02340e+02 Constr. rmsd 2.96684e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46918999 vol min/aver 0.328! load imb.: force 8.6% pme mesh/force 1.109 Step Time 46919000 93838.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65094e+03 2.45308e+04 1.79282e+04 2.07578e+02 3.35009e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62961e+04 -1.81483e+03 -2.59675e+05 5.79784e+02 -1.43946e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55823e+04 -8.83638e+04 1.69738e+06 2.97509e+02 5.75238e+02 Constr. rmsd 3.20578e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46919999 vol min/aver 0.318! load imb.: force 12.4% pme mesh/force 1.098 Step Time 46920000 93840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53499e+03 2.42662e+04 1.80003e+04 2.11405e+02 3.44360e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63701e+04 -2.59823e+03 -2.60260e+05 5.43328e+02 -1.45488e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50352e+04 -9.04528e+04 1.69758e+06 2.94580e+02 -1.30490e+02 Constr. rmsd 2.91782e-06 DD step 46920999 vol min/aver 0.318 load imb.: force 8.9% pme mesh/force 1.127 Step Time 46921000 93842.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26219e+03 2.47884e+04 1.79432e+04 1.49727e+02 3.45435e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63253e+04 -2.33961e+03 -2.60729e+05 6.19105e+02 -1.45527e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51063e+04 -9.04203e+04 1.69760e+06 2.94961e+02 4.06794e+02 Constr. rmsd 2.98636e-06 DD step 46921999 vol min/aver 0.316 load imb.: force 6.7% pme mesh/force 1.135 Step Time 46922000 93844.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53741e+03 2.44871e+04 1.80738e+04 1.70276e+02 3.49391e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63282e+04 -2.44709e+03 -2.59573e+05 6.30533e+02 -1.44299e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48585e+04 -8.94404e+04 1.69760e+06 2.93634e+02 3.04268e+02 Constr. rmsd 2.96301e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46922999 vol min/aver 0.335! load imb.: force 24.5% pme mesh/force 1.056 Step Time 46923000 93846.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55944e+03 2.43075e+04 1.78520e+04 1.48735e+02 3.43669e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64678e+04 -2.50168e+03 -2.58945e+05 5.60043e+02 -1.44115e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51598e+04 -8.89550e+04 1.69752e+06 2.95247e+02 -3.32400e+00 Constr. rmsd 3.01326e-06 DD step 46923999 vol min/aver 0.340 load imb.: force 11.0% pme mesh/force 1.120 Step Time 46924000 93848.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41802e+03 2.44115e+04 1.80807e+04 2.21439e+02 3.38222e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62748e+04 -2.91871e+03 -2.58033e+05 5.99922e+02 -1.43563e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56733e+04 -8.78900e+04 1.69753e+06 2.97995e+02 3.49193e+01 Constr. rmsd 3.20368e-06 DD step 46924999 vol min/aver 0.340 load imb.: force 8.9% pme mesh/force 1.127 Step Time 46925000 93850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47837e+03 2.40852e+04 1.79877e+04 1.77846e+02 3.26664e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63300e+04 -2.03581e+03 -2.59648e+05 6.42967e+02 -1.44715e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55407e+04 -8.91740e+04 1.69758e+06 2.97286e+02 -2.09935e+02 Constr. rmsd 2.98678e-06 DD step 46925999 vol min/aver 0.317 load imb.: force 11.2% pme mesh/force 1.102 Step Time 46926000 93852.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57223e+03 2.42668e+04 1.79062e+04 1.98381e+02 3.42831e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64009e+04 -2.46948e+03 -2.59186e+05 6.06603e+02 -1.44276e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55334e+04 -8.87428e+04 1.69768e+06 2.97247e+02 8.72987e+01 Constr. rmsd 3.01395e-06 DD step 46926999 vol min/aver 0.323 load imb.: force 10.3% pme mesh/force 1.173 Step Time 46927000 93854.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29237e+03 2.42553e+04 1.79129e+04 2.01803e+02 3.39406e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63024e+04 -2.09798e+03 -2.59908e+05 6.32411e+02 -1.45015e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48769e+04 -9.01380e+04 1.69760e+06 2.93733e+02 1.66428e+02 Constr. rmsd 3.12502e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46927999 vol min/aver 0.337! load imb.: force 11.5% pme mesh/force 1.093 Step Time 46928000 93856.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47746e+03 2.42465e+04 1.77353e+04 2.39479e+02 3.39801e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61841e+04 -2.03426e+03 -2.59299e+05 6.58397e+02 -1.44394e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54552e+04 -8.89389e+04 1.69746e+06 2.96828e+02 1.03481e+02 Constr. rmsd 2.98215e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46928999 vol min/aver 0.326! load imb.: force 10.8% pme mesh/force 1.085 Step Time 46929000 93858.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44144e+03 2.48227e+04 1.80218e+04 2.10934e+02 3.47611e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63339e+04 -2.74138e+03 -2.58970e+05 6.03782e+02 -1.43801e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53007e+04 -8.85005e+04 1.69743e+06 2.96001e+02 8.05017e+01 Constr. rmsd 3.01720e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46929999 vol min/aver 0.339! load imb.: force 7.3% pme mesh/force 1.126 Step Time 46930000 93860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46912e+03 2.47587e+04 1.79303e+04 1.86221e+02 3.39007e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62766e+04 -2.92433e+03 -2.58456e+05 6.56029e+02 -1.43713e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54274e+04 -8.82861e+04 1.69755e+06 2.96679e+02 3.13386e+00 Constr. rmsd 2.87536e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46930999 vol min/aver 0.338! load imb.: force 9.2% pme mesh/force 1.117 Step Time 46931000 93862.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62436e+03 2.47942e+04 1.78693e+04 1.66415e+02 3.48031e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62227e+04 -1.86090e+03 -2.58974e+05 6.61431e+02 -1.43016e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56296e+04 -8.73865e+04 1.69768e+06 2.97762e+02 1.73998e+02 Constr. rmsd 2.95104e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46931999 vol min/aver 0.334! load imb.: force 10.2% pme mesh/force 1.100 Step Time 46932000 93864.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41927e+03 2.45405e+04 1.79283e+04 2.01829e+02 3.49971e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60825e+04 -2.84252e+03 -2.57763e+05 5.72668e+02 -1.43361e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56949e+04 -8.76656e+04 1.69772e+06 2.98111e+02 -2.50273e+02 Constr. rmsd 3.00297e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46932999 vol min/aver 0.333! load imb.: force 11.6% pme mesh/force 1.073 Step Time 46933000 93866.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55615e+03 2.41605e+04 1.80198e+04 1.83032e+02 3.53618e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63871e+04 -1.96519e+03 -2.59403e+05 5.89687e+02 -1.43936e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61940e+04 -8.77420e+04 1.69777e+06 3.00783e+02 9.52980e+01 Constr. rmsd 3.00690e-06 DD step 46933999 vol min/aver 0.309 load imb.: force 12.4% pme mesh/force 1.104 Step Time 46934000 93868.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69730e+03 2.38177e+04 1.77805e+04 1.68398e+02 3.37805e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63605e+04 -2.01963e+03 -2.59521e+05 6.13517e+02 -1.44725e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54966e+04 -8.92280e+04 1.69775e+06 2.97050e+02 1.36657e+02 Constr. rmsd 3.03424e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46934999 vol min/aver 0.325! load imb.: force 14.8% pme mesh/force 1.095 Step Time 46935000 93870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.76914e+03 2.42485e+04 1.77945e+04 2.04919e+02 3.37700e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63762e+04 -2.39956e+03 -2.58808e+05 6.16558e+02 -1.43820e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54605e+04 -8.83600e+04 1.69788e+06 2.96856e+02 -3.87280e+02 Constr. rmsd 2.99107e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46935999 vol min/aver 0.328! load imb.: force 10.3% pme mesh/force 1.120 Step Time 46936000 93872.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55716e+03 2.42065e+04 1.78210e+04 1.50156e+02 3.46306e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66597e+04 -1.97473e+03 -2.59292e+05 6.14484e+02 -1.43795e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59046e+04 -8.78904e+04 1.69782e+06 2.99233e+02 4.27088e+02 Constr. rmsd 3.07806e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46936999 vol min/aver 0.312! load imb.: force 10.2% pme mesh/force 1.082 Step Time 46937000 93874.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37696e+03 2.44909e+04 1.79576e+04 1.68330e+02 3.38427e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63129e+04 -2.12219e+03 -2.59148e+05 5.87927e+02 -1.43991e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54270e+04 -8.85643e+04 1.69785e+06 2.96677e+02 2.65990e+01 Constr. rmsd 2.99569e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46937999 vol min/aver 0.307! load imb.: force 11.4% pme mesh/force 1.108 Step Time 46938000 93876.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54534e+03 2.45744e+04 1.80167e+04 2.14777e+02 3.34831e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60210e+04 -2.35631e+03 -2.58225e+05 6.23764e+02 -1.43237e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52863e+04 -8.79505e+04 1.69786e+06 2.95924e+02 -3.64049e+02 Constr. rmsd 3.06900e-06 DD step 46938999 vol min/aver 0.309 load imb.: force 11.8% pme mesh/force 1.102 Step Time 46939000 93878.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49414e+03 2.44020e+04 1.79061e+04 2.28313e+02 3.36049e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63006e+04 -2.61727e+03 -2.58857e+05 6.13210e+02 -1.44170e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47117e+04 -8.94582e+04 1.69794e+06 2.92848e+02 -1.88097e+02 Constr. rmsd 2.91589e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46939999 vol min/aver 0.323! load imb.: force 13.3% pme mesh/force 1.127 Step Time 46940000 93880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47375e+03 2.44361e+04 1.77979e+04 1.62776e+02 3.39845e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60790e+04 -1.78842e+03 -2.59408e+05 5.92416e+02 -1.44256e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51306e+04 -8.91255e+04 1.69814e+06 2.95091e+02 -7.98212e+01 Constr. rmsd 2.90522e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46940999 vol min/aver 0.327! load imb.: force 10.4% pme mesh/force 1.056 Step Time 46941000 93882.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57734e+03 2.42788e+04 1.79608e+04 1.94011e+02 3.59930e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62471e+04 -2.35686e+03 -2.58587e+05 5.90086e+02 -1.43496e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49594e+04 -8.85370e+04 1.69816e+06 2.94175e+02 8.18100e+01 Constr. rmsd 3.02453e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46941999 vol min/aver 0.320! load imb.: force 10.2% pme mesh/force 1.087 Step Time 46942000 93884.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52756e+03 2.42248e+04 1.79504e+04 1.94900e+02 3.39613e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59387e+04 -2.43957e+03 -2.58467e+05 6.28575e+02 -1.44046e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49401e+04 -8.91058e+04 1.69806e+06 2.94071e+02 -3.34371e+02 Constr. rmsd 3.10401e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46942999 vol min/aver 0.313! load imb.: force 8.9% pme mesh/force 1.086 Step Time 46943000 93886.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44344e+03 2.42388e+04 1.79884e+04 1.93704e+02 3.49260e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60595e+04 -2.30052e+03 -2.59110e+05 6.18422e+02 -1.44376e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50725e+04 -8.93030e+04 1.69807e+06 2.94780e+02 6.39990e+01 Constr. rmsd 2.89160e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 46943999 vol min/aver 0.312! load imb.: force 10.1% pme mesh/force 1.114 Step Time 46944000 93888.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46486e+03 2.43154e+04 1.78149e+04 1.58665e+02 3.41589e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61063e+04 -2.02657e+03 -2.59572e+05 6.14522e+02 -1.44708e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46566e+04 -9.00510e+04 1.69808e+06 2.92554e+02 4.17704e+02 Constr. rmsd 2.83747e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46944999 vol min/aver 0.345! load imb.: force 9.3% pme mesh/force 1.089 Step Time 46945000 93890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34518e+03 2.41384e+04 1.78674e+04 1.85483e+02 3.49554e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61269e+04 -1.81266e+03 -2.59782e+05 6.43360e+02 -1.44792e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54734e+04 -8.93187e+04 1.69803e+06 2.96925e+02 2.31655e+02 Constr. rmsd 3.13755e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46945999 vol min/aver 0.352! load imb.: force 10.7% pme mesh/force 1.059 Step Time 46946000 93892.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50397e+03 2.47037e+04 1.79888e+04 1.90368e+02 3.38085e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57394e+04 -2.40568e+03 -2.58819e+05 6.35697e+02 -1.44082e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53049e+04 -8.87775e+04 1.69821e+06 2.96023e+02 -2.92536e+02 Constr. rmsd 3.05508e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 46946999 vol min/aver 0.347! load imb.: force 10.6% pme mesh/force 1.087 Step Time 46947000 93894.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42676e+03 2.45021e+04 1.78152e+04 1.86653e+02 3.34701e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56986e+04 -2.61810e+03 -2.58542e+05 6.32786e+02 -1.44551e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54786e+04 -8.90726e+04 1.69819e+06 2.96953e+02 -2.04440e+02 Constr. rmsd 3.02206e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46947999 vol min/aver 0.351! load imb.: force 14.6% pme mesh/force 1.109 Step Time 46948000 93896.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47815e+03 2.44613e+04 1.79621e+04 1.71801e+02 3.57548e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59049e+04 -2.56737e+03 -2.58516e+05 6.27148e+02 -1.43903e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46826e+04 -8.92200e+04 1.69845e+06 2.92693e+02 3.33573e+02 Constr. rmsd 2.99489e-06 DD step 46948999 vol min/aver 0.330 load imb.: force 10.1% pme mesh/force 1.096 Step Time 46949000 93898.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38075e+03 2.40759e+04 1.79565e+04 1.92990e+02 3.44799e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61149e+04 -2.66538e+03 -2.58806e+05 5.77920e+02 -1.44725e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44379e+04 -9.02870e+04 1.69852e+06 2.91383e+02 -1.72195e+02 Constr. rmsd 2.91950e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46949999 vol min/aver 0.339! load imb.: force 8.6% pme mesh/force 1.073 Step Time 46950000 93900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53141e+03 2.43604e+04 1.78900e+04 1.62913e+02 3.40371e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58114e+04 -2.13880e+03 -2.59244e+05 6.31731e+02 -1.44591e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51955e+04 -8.93955e+04 1.69841e+06 2.95438e+02 3.42694e+01 Constr. rmsd 3.03093e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46950999 vol min/aver 0.344! load imb.: force 10.5% pme mesh/force 1.112 Step Time 46951000 93902.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36883e+03 2.40761e+04 1.79050e+04 1.54892e+02 3.46622e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61161e+04 -2.58709e+03 -2.58995e+05 6.51190e+02 -1.44844e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45236e+04 -9.03203e+04 1.69847e+06 2.91842e+02 -2.69973e+02 Constr. rmsd 2.92628e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46951999 vol min/aver 0.347! load imb.: force 9.8% pme mesh/force 1.076 Step Time 46952000 93904.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47090e+03 2.43313e+04 1.77861e+04 1.64845e+02 3.32560e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60326e+04 -2.68581e+03 -2.58891e+05 6.08513e+02 -1.44857e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53745e+04 -8.94821e+04 1.69853e+06 2.96396e+02 -2.49613e+02 Constr. rmsd 3.03192e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46952999 vol min/aver 0.339! load imb.: force 10.3% pme mesh/force 1.119 Step Time 46953000 93906.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60017e+03 2.43990e+04 1.80618e+04 1.66924e+02 3.43843e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60811e+04 -2.53439e+03 -2.58875e+05 6.08593e+02 -1.44053e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49537e+04 -8.90998e+04 1.69865e+06 2.94144e+02 -1.36320e+02 Constr. rmsd 3.06924e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46953999 vol min/aver 0.320! load imb.: force 10.3% pme mesh/force 1.069 Step Time 46954000 93908.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30193e+03 2.43917e+04 1.78935e+04 1.82633e+02 3.42995e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61034e+04 -2.52884e+03 -2.58609e+05 6.16299e+02 -1.44218e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51089e+04 -8.91095e+04 1.69859e+06 2.94975e+02 3.33911e+02 Constr. rmsd 3.11635e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46954999 vol min/aver 0.333! load imb.: force 11.9% pme mesh/force 1.064 Step Time 46955000 93910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60868e+03 2.40817e+04 1.79994e+04 2.27443e+02 3.38704e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60642e+04 -2.15652e+03 -2.58866e+05 6.05672e+02 -1.44048e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52668e+04 -8.87813e+04 1.69861e+06 2.95820e+02 -1.62245e+02 Constr. rmsd 2.94767e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46955999 vol min/aver 0.331! load imb.: force 10.7% pme mesh/force 1.055 Step Time 46956000 93912.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63421e+03 2.45410e+04 1.79751e+04 1.87544e+02 3.39551e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58675e+04 -2.44011e+03 -2.58757e+05 6.22720e+02 -1.43973e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53597e+04 -8.86137e+04 1.69864e+06 2.96317e+02 1.36610e+02 Constr. rmsd 2.89148e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46956999 vol min/aver 0.331! load imb.: force 9.9% pme mesh/force 1.042 Step Time 46957000 93914.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42857e+03 2.43164e+04 1.77935e+04 1.75373e+02 3.53485e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61773e+04 -2.55117e+03 -2.58797e+05 6.16103e+02 -1.44306e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57464e+04 -8.85600e+04 1.69877e+06 2.98387e+02 -9.07335e+01 Constr. rmsd 2.87316e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46957999 vol min/aver 0.335! load imb.: force 9.8% pme mesh/force 1.061 Step Time 46958000 93916.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29534e+03 2.40040e+04 1.78519e+04 2.12288e+02 3.49390e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61816e+04 -1.98265e+03 -2.59539e+05 5.66619e+02 -1.44916e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46885e+04 -9.02274e+04 1.69876e+06 2.92724e+02 4.36351e+02 Constr. rmsd 2.98173e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46958999 vol min/aver 0.312! load imb.: force 10.6% pme mesh/force 1.078 Step Time 46959000 93918.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31688e+03 2.38309e+04 1.78472e+04 1.84087e+02 3.46334e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62273e+04 -1.67573e+03 -2.60205e+05 6.15247e+02 -1.45396e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48354e+04 -9.05603e+04 1.69864e+06 2.93511e+02 3.34233e+02 Constr. rmsd 3.03713e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 46959999 vol min/aver 0.336! load imb.: force 15.0% pme mesh/force 1.063 Step Time 46960000 93920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42745e+03 2.44088e+04 1.75926e+04 1.99529e+02 3.30616e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61292e+04 -2.02699e+03 -2.59419e+05 6.55459e+02 -1.44727e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52103e+04 -8.95164e+04 1.69876e+06 2.95517e+02 -3.82910e+02 Constr. rmsd 2.98229e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46960999 vol min/aver 0.339! load imb.: force 9.8% pme mesh/force 1.056 Step Time 46961000 93922.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39154e+03 2.42973e+04 1.77989e+04 1.79779e+02 3.43302e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61750e+04 -2.18266e+03 -2.59539e+05 5.96023e+02 -1.44850e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46221e+04 -9.02282e+04 1.69888e+06 2.92369e+02 -2.19760e+01 Constr. rmsd 3.05026e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 46961999 vol min/aver 0.337! load imb.: force 7.7% pme mesh/force 1.080 Step Time 46962000 93924.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48595e+03 2.47442e+04 1.78443e+04 1.96585e+02 3.43059e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60855e+04 -2.09755e+03 -2.59623e+05 6.11386e+02 -1.44322e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55694e+04 -8.87525e+04 1.69897e+06 2.97440e+02 2.37613e+02 Constr. rmsd 2.89093e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 46962999 vol min/aver 0.334! load imb.: force 9.0% pme mesh/force 1.084 Step Time 46963000 93926.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54012e+03 2.41801e+04 1.77610e+04 2.03960e+02 3.43465e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62428e+04 -2.27552e+03 -2.59372e+05 6.11289e+02 -1.44673e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54808e+04 -8.91927e+04 1.69881e+06 2.96965e+02 -1.02566e+02 Constr. rmsd 2.92742e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 46963999 vol min/aver 0.323! load imb.: force 11.3% pme mesh/force 1.064 Step Time 46964000 93928.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41418e+03 2.42258e+04 1.78451e+04 1.50716e+02 3.33612e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59523e+04 -2.72113e+03 -2.58187e+05 6.05444e+02 -1.44378e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55940e+04 -8.87841e+04 1.69877e+06 2.97571e+02 -1.83131e+02 Constr. rmsd 3.13905e-06 DD step 46964999 vol min/aver 0.327 load imb.: force 9.7% pme mesh/force 1.095 Step Time 46965000 93930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45751e+03 2.41079e+04 1.78268e+04 1.85783e+02 3.40403e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61517e+04 -2.17387e+03 -2.59190e+05 6.27371e+02 -1.44603e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49320e+04 -8.96706e+04 1.69900e+06 2.94028e+02 -2.41983e+02 Constr. rmsd 2.93435e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46965999 vol min/aver 0.339! load imb.: force 12.6% pme mesh/force 1.036 Step Time 46966000 93932.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42444e+03 2.43748e+04 1.78554e+04 1.72420e+02 3.30327e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60736e+04 -3.47666e+03 -2.57215e+05 5.92272e+02 -1.43895e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54633e+04 -8.84317e+04 1.69902e+06 2.96872e+02 -5.51615e+02 Constr. rmsd 3.19531e-06 DD step 46966999 vol min/aver 0.345 load imb.: force 9.3% pme mesh/force 1.091 Step Time 46967000 93934.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48909e+03 2.41979e+04 1.76808e+04 1.82841e+02 3.43505e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59722e+04 -2.69085e+03 -2.58557e+05 6.14993e+02 -1.44675e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55111e+04 -8.91640e+04 1.69910e+06 2.97127e+02 -3.58751e+02 Constr. rmsd 3.08355e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46967999 vol min/aver 0.347! load imb.: force 8.8% pme mesh/force 1.052 Step Time 46968000 93936.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47847e+03 2.41517e+04 1.77705e+04 1.83689e+02 3.49718e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61921e+04 -2.75432e+03 -2.58147e+05 5.77452e+02 -1.44050e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60804e+04 -8.79699e+04 1.69911e+06 3.00175e+02 2.06670e+02 Constr. rmsd 2.92885e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46968999 vol min/aver 0.347! load imb.: force 13.0% pme mesh/force 1.092 Step Time 46969000 93938.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52286e+03 2.47380e+04 1.78441e+04 2.09774e+02 3.38912e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61023e+04 -2.56013e+03 -2.58002e+05 6.18234e+02 -1.43138e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56664e+04 -8.74711e+04 1.69920e+06 2.97959e+02 2.29113e+02 Constr. rmsd 3.04278e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46969999 vol min/aver 0.341! load imb.: force 11.6% pme mesh/force 1.090 Step Time 46970000 93940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38510e+03 2.43347e+04 1.79398e+04 1.91865e+02 3.36157e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59028e+04 -2.45173e+03 -2.58791e+05 6.21282e+02 -1.44505e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56973e+04 -8.88081e+04 1.69916e+06 2.98124e+02 -1.53067e+02 Constr. rmsd 2.99235e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46970999 vol min/aver 0.362! load imb.: force 11.6% pme mesh/force 1.116 Step Time 46971000 93942.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37460e+03 2.43182e+04 1.80519e+04 2.03890e+02 3.50861e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58716e+04 -2.32205e+03 -2.59047e+05 6.03513e+02 -1.44436e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44875e+04 -8.99488e+04 1.69926e+06 2.91648e+02 6.04276e+02 Constr. rmsd 2.99520e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46971999 vol min/aver 0.351! load imb.: force 11.4% pme mesh/force 1.052 Step Time 46972000 93944.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45382e+03 2.42372e+04 1.81210e+04 1.95234e+02 3.52807e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58501e+04 -3.14841e+03 -2.58498e+05 6.28375e+02 -1.44632e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46576e+04 -8.99745e+04 1.69932e+06 2.92559e+02 -2.38957e+02 Constr. rmsd 3.04282e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46972999 vol min/aver 0.361! load imb.: force 13.6% pme mesh/force 1.046 Step Time 46973000 93946.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49547e+03 2.42515e+04 1.79216e+04 1.61592e+02 3.44734e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60059e+04 -2.09413e+03 -2.59109e+05 6.03399e+02 -1.44316e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54184e+04 -8.88976e+04 1.69923e+06 2.96631e+02 -1.79010e+01 Constr. rmsd 3.06666e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46973999 vol min/aver 0.339! load imb.: force 9.0% pme mesh/force 1.087 Step Time 46974000 93948.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61200e+03 2.41165e+04 1.80014e+04 1.74435e+02 3.43203e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61533e+04 -2.89132e+03 -2.58860e+05 6.37258e+02 -1.44624e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58080e+04 -8.88165e+04 1.69939e+06 2.98717e+02 3.58146e+01 Constr. rmsd 2.95977e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46974999 vol min/aver 0.331! load imb.: force 9.4% pme mesh/force 1.070 Step Time 46975000 93950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49983e+03 2.43878e+04 1.81710e+04 2.23084e+02 3.58110e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61298e+04 -2.53408e+03 -2.58162e+05 6.12961e+02 -1.43091e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45950e+04 -8.84957e+04 1.69932e+06 2.92224e+02 -1.84585e+02 Constr. rmsd 2.94976e-06 DD step 46975999 vol min/aver 0.317 load imb.: force 12.4% pme mesh/force 1.077 Step Time 46976000 93952.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50316e+03 2.44523e+04 1.79519e+04 1.57325e+02 3.48516e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59229e+04 -3.16466e+03 -2.57457e+05 6.31596e+02 -1.43517e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54805e+04 -8.80365e+04 1.69932e+06 2.96964e+02 -1.59418e+02 Constr. rmsd 2.97768e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 46976999 vol min/aver 0.335! load imb.: force 14.8% pme mesh/force 1.065 Step Time 46977000 93954.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71838e+03 2.44137e+04 1.81196e+04 1.90322e+02 3.37319e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59346e+04 -2.66974e+03 -2.58736e+05 6.20627e+02 -1.44035e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60784e+04 -8.79570e+04 1.69945e+06 3.00164e+02 -2.74590e+02 Constr. rmsd 2.89825e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46977999 vol min/aver 0.334! load imb.: force 8.9% pme mesh/force 1.112 Step Time 46978000 93956.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59621e+03 2.43357e+04 1.79995e+04 2.12463e+02 3.41721e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60069e+04 -2.56328e+03 -2.58661e+05 6.11794e+02 -1.44044e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51916e+04 -8.88525e+04 1.69952e+06 2.95417e+02 1.42106e+02 Constr. rmsd 3.02786e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46978999 vol min/aver 0.325! load imb.: force 11.2% pme mesh/force 1.066 Step Time 46979000 93958.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56760e+03 2.44192e+04 1.81751e+04 1.64204e+02 3.52013e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60600e+04 -2.36093e+03 -2.59133e+05 6.90333e+02 -1.43898e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48628e+04 -8.90347e+04 1.69965e+06 2.93657e+02 -1.55826e+02 Constr. rmsd 2.95820e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46979999 vol min/aver 0.319! load imb.: force 9.7% pme mesh/force 1.082 Step Time 46980000 93960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58281e+03 2.44198e+04 1.76769e+04 1.37732e+02 3.31485e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60889e+04 -2.34031e+03 -2.58694e+05 6.34381e+02 -1.44179e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59963e+04 -8.81822e+04 1.69958e+06 2.99724e+02 -4.67905e+01 Constr. rmsd 2.96314e-06 DD step 46980999 vol min/aver 0.326 load imb.: force 7.8% pme mesh/force 1.118 Step Time 46981000 93962.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46559e+03 2.42697e+04 1.79441e+04 2.08131e+02 3.38401e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63813e+04 -2.53293e+03 -2.59638e+05 6.11453e+02 -1.44907e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55626e+04 -8.93440e+04 1.69954e+06 2.97403e+02 -4.97972e+02 Constr. rmsd 2.99192e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46981999 vol min/aver 0.316! load imb.: force 9.8% pme mesh/force 1.055 Step Time 46982000 93964.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47395e+03 2.45330e+04 1.79800e+04 1.58648e+02 3.37435e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60580e+04 -2.29116e+03 -2.58829e+05 6.23121e+02 -1.43919e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55619e+04 -8.83575e+04 1.69956e+06 2.97399e+02 1.19090e+02 Constr. rmsd 2.97559e-06 DD step 46982999 vol min/aver 0.323 load imb.: force 9.8% pme mesh/force 1.072 Step Time 46983000 93966.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68425e+03 2.50808e+04 1.77960e+04 1.54643e+02 3.35165e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60023e+04 -2.91548e+03 -2.56892e+05 6.30171e+02 -1.42108e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52582e+04 -8.68494e+04 1.69960e+06 2.95774e+02 -3.44493e+02 Constr. rmsd 3.02034e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46983999 vol min/aver 0.318! load imb.: force 19.2% pme mesh/force 1.048 Step Time 46984000 93968.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42070e+03 2.46270e+04 1.79468e+04 1.78622e+02 3.47529e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60465e+04 -2.56132e+03 -2.58491e+05 5.79768e+02 -1.43778e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60670e+04 -8.77109e+04 1.69950e+06 3.00103e+02 -1.89739e+02 Constr. rmsd 3.00712e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46984999 vol min/aver 0.331! load imb.: force 8.9% pme mesh/force 1.099 Step Time 46985000 93970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50397e+03 2.43265e+04 1.80718e+04 1.79225e+02 3.52346e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61647e+04 -2.62487e+03 -2.58223e+05 6.34734e+02 -1.43443e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55829e+04 -8.78600e+04 1.69950e+06 2.97512e+02 2.84957e+02 Constr. rmsd 3.08400e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46985999 vol min/aver 0.335! load imb.: force 10.0% pme mesh/force 1.103 Step Time 46986000 93972.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44636e+03 2.47855e+04 1.77670e+04 2.11891e+02 3.41505e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60806e+04 -1.84973e+03 -2.58943e+05 6.10165e+02 -1.43476e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57795e+04 -8.76964e+04 1.69952e+06 2.98564e+02 1.71199e+02 Constr. rmsd 3.00472e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46986999 vol min/aver 0.331! load imb.: force 11.3% pme mesh/force 1.060 Step Time 46987000 93974.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28348e+03 2.46964e+04 1.79453e+04 1.67838e+02 3.51930e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63195e+04 -2.31785e+03 -2.58380e+05 6.51016e+02 -1.43115e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54291e+04 -8.76861e+04 1.69942e+06 2.96688e+02 4.03900e+02 Constr. rmsd 3.00612e-06 DD step 46987999 vol min/aver 0.334 load imb.: force 10.8% pme mesh/force 1.087 Step Time 46988000 93976.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64882e+03 2.49619e+04 1.81296e+04 2.00269e+02 3.42872e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61765e+04 -2.19431e+03 -2.58304e+05 6.76368e+02 -1.42276e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54940e+04 -8.67822e+04 1.69948e+06 2.97036e+02 -5.19440e+02 Constr. rmsd 3.04310e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46988999 vol min/aver 0.319! load imb.: force 11.1% pme mesh/force 1.048 Step Time 46989000 93978.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54227e+03 2.41581e+04 1.79934e+04 1.94881e+02 3.41019e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60280e+04 -1.94813e+03 -2.58936e+05 5.94948e+02 -1.43963e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56116e+04 -8.83511e+04 1.69957e+06 2.97665e+02 -2.83031e+02 Constr. rmsd 3.11439e-06 DD step 46989999 vol min/aver 0.320 load imb.: force 9.1% pme mesh/force 1.105 Step Time 46990000 93980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59745e+03 2.40573e+04 1.78559e+04 1.94041e+02 3.41633e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60946e+04 -2.44248e+03 -2.58534e+05 5.96873e+02 -1.44164e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52822e+04 -8.88814e+04 1.69971e+06 2.95902e+02 -3.97873e+02 Constr. rmsd 2.87134e-06 DD step 46990999 vol min/aver 0.320 load imb.: force 9.6% pme mesh/force 1.055 Step Time 46991000 93982.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50737e+03 2.42591e+04 1.80840e+04 1.91939e+02 3.42554e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58090e+04 -2.23492e+03 -2.58917e+05 6.00083e+02 -1.44275e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53170e+04 -8.89578e+04 1.69974e+06 2.96088e+02 -2.74669e+02 Constr. rmsd 2.91567e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46991999 vol min/aver 0.341! load imb.: force 8.3% pme mesh/force 1.078 Step Time 46992000 93984.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31894e+03 2.41149e+04 1.80903e+04 1.74566e+02 3.55197e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61197e+04 -2.31826e+03 -2.59066e+05 6.27224e+02 -1.44387e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56655e+04 -8.87211e+04 1.69985e+06 2.97954e+02 1.43676e+01 Constr. rmsd 2.96077e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46992999 vol min/aver 0.365! load imb.: force 8.8% pme mesh/force 1.074 Step Time 46993000 93986.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52153e+03 2.41423e+04 1.80132e+04 1.72719e+02 3.40487e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61888e+04 -2.69818e+03 -2.58047e+05 5.95233e+02 -1.43707e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59778e+04 -8.77291e+04 1.69995e+06 2.99625e+02 -9.23774e+01 Constr. rmsd 3.00789e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 46993999 vol min/aver 0.361! load imb.: force 12.4% pme mesh/force 1.046 Step Time 46994000 93988.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51871e+03 2.43691e+04 1.78486e+04 1.83197e+02 3.51399e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63856e+04 -2.76741e+03 -2.58977e+05 6.21168e+02 -1.44304e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44499e+04 -8.98543e+04 1.70005e+06 2.91447e+02 -2.38056e+02 Constr. rmsd 2.87849e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46994999 vol min/aver 0.346! load imb.: force 11.6% pme mesh/force 1.089 Step Time 46995000 93990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57767e+03 2.44919e+04 1.79710e+04 1.79300e+02 3.42556e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62088e+04 -2.47168e+03 -2.58852e+05 6.21390e+02 -1.43848e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54877e+04 -8.83600e+04 1.70002e+06 2.97002e+02 1.85845e+01 Constr. rmsd 3.05087e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46995999 vol min/aver 0.324! load imb.: force 11.5% pme mesh/force 1.087 Step Time 46996000 93992.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42525e+03 2.45716e+04 1.78642e+04 2.00673e+02 3.46518e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60156e+04 -2.45735e+03 -2.58853e+05 6.23734e+02 -1.44144e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48192e+04 -8.93249e+04 1.70005e+06 2.93424e+02 -5.49385e+01 Constr. rmsd 2.96649e-06 DD step 46996999 vol min/aver 0.340 load imb.: force 11.5% pme mesh/force 1.071 Step Time 46997000 93994.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40737e+03 2.41976e+04 1.78233e+04 1.73544e+02 3.49300e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63284e+04 -2.21221e+03 -2.58980e+05 5.74140e+02 -1.44195e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50720e+04 -8.91230e+04 1.70020e+06 2.94777e+02 1.15728e+02 Constr. rmsd 3.00240e-06 DD step 46997999 vol min/aver 0.335 load imb.: force 10.7% pme mesh/force 1.078 Step Time 46998000 93996.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68622e+03 2.42016e+04 1.79257e+04 1.54563e+02 3.43049e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63864e+04 -3.07427e+03 -2.58366e+05 6.44787e+02 -1.44010e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44118e+04 -8.95987e+04 1.70017e+06 2.91243e+02 -5.27575e+02 Constr. rmsd 2.80872e-06 DD step 46998999 vol min/aver 0.367 load imb.: force 15.3% pme mesh/force 1.046 Step Time 46999000 93998.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42244e+03 2.42533e+04 1.78091e+04 1.77115e+02 3.45991e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62124e+04 -2.59835e+03 -2.58317e+05 6.21479e+02 -1.43960e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54155e+04 -8.85441e+04 1.70033e+06 2.96616e+02 1.02074e+02 Constr. rmsd 3.00199e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46999999 vol min/aver 0.342! load imb.: force 11.6% pme mesh/force 1.093 Step Time 47000000 94000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45753e+03 2.42091e+04 1.79523e+04 1.73628e+02 3.35136e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61131e+04 -2.17606e+03 -2.59110e+05 5.92133e+02 -1.44437e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51103e+04 -8.93269e+04 1.70035e+06 2.94982e+02 -3.66861e+02 Constr. rmsd 3.01917e-06 DD step 47000999 vol min/aver 0.326 load imb.: force 12.0% pme mesh/force 1.074 Step Time 47001000 94002.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22932e+03 2.43685e+04 1.79148e+04 2.14588e+02 3.46316e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61380e+04 -2.17670e+03 -2.58823e+05 6.18852e+02 -1.44053e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53194e+04 -8.87334e+04 1.70017e+06 2.96101e+02 1.99127e+02 Constr. rmsd 2.94956e-06 DD step 47001999 vol min/aver 0.305 load imb.: force 11.0% pme mesh/force 1.088 Step Time 47002000 94004.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44654e+03 2.43191e+04 1.79503e+04 1.78579e+02 3.46432e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61207e+04 -2.45749e+03 -2.58629e+05 6.54147e+02 -1.43953e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55414e+04 -8.84117e+04 1.70032e+06 2.97290e+02 -1.91924e+02 Constr. rmsd 3.10535e-06 DD step 47002999 vol min/aver 0.306 load imb.: force 9.1% pme mesh/force 1.084 Step Time 47003000 94006.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55145e+03 2.43415e+04 1.79180e+04 2.01958e+02 3.39484e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61079e+04 -2.15268e+03 -2.59402e+05 6.07677e+02 -1.44432e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55250e+04 -8.89066e+04 1.70033e+06 2.97202e+02 1.30140e+02 Constr. rmsd 3.06120e-06 DD step 47003999 vol min/aver 0.318 load imb.: force 12.9% pme mesh/force 1.074 Step Time 47004000 94008.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56302e+03 2.43447e+04 1.78322e+04 1.91583e+02 3.50882e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61178e+04 -2.37043e+03 -2.58899e+05 6.29211e+02 -1.44082e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49905e+04 -8.90914e+04 1.70041e+06 2.94341e+02 -4.35010e+02 Constr. rmsd 2.91505e-06 DD step 47004999 vol min/aver 0.320 load imb.: force 8.9% pme mesh/force 1.100 Step Time 47005000 94010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44097e+03 2.44948e+04 1.77300e+04 1.70193e+02 3.40575e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62956e+04 -1.89075e+03 -2.59248e+05 6.24241e+02 -1.43977e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49215e+04 -8.90552e+04 1.70045e+06 2.93971e+02 -2.08337e+02 Constr. rmsd 3.01975e-06 DD step 47005999 vol min/aver 0.313 load imb.: force 12.5% pme mesh/force 1.081 Step Time 47006000 94012.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32529e+03 2.41717e+04 1.78537e+04 1.51628e+02 3.43617e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61554e+04 -2.25436e+03 -2.59359e+05 6.23053e+02 -1.44896e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44074e+04 -9.04889e+04 1.70033e+06 2.91220e+02 -1.16929e+02 Constr. rmsd 2.92433e-06 DD step 47006999 vol min/aver 0.323 load imb.: force 9.7% pme mesh/force 1.104 Step Time 47007000 94014.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45960e+03 2.44546e+04 1.77947e+04 1.91646e+02 3.30396e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61651e+04 -2.13615e+03 -2.59415e+05 6.06656e+02 -1.44575e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42227e+04 -9.03519e+04 1.70051e+06 2.90231e+02 -1.14272e+02 Constr. rmsd 2.97486e-06 DD step 47007999 vol min/aver 0.310 load imb.: force 13.1% pme mesh/force 1.061 Step Time 47008000 94016.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41115e+03 2.40186e+04 1.78086e+04 1.90093e+02 3.43451e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65304e+04 -2.67871e+03 -2.59393e+05 6.28132e+02 -1.45051e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48107e+04 -9.02400e+04 1.70041e+06 2.93378e+02 -3.60079e+02 Constr. rmsd 2.91465e-06 DD step 47008999 vol min/aver 0.323 load imb.: force 11.6% pme mesh/force 1.121 Step Time 47009000 94018.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52349e+03 2.44617e+04 1.78507e+04 1.88516e+02 3.43282e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59892e+04 -1.97915e+03 -2.59457e+05 6.18413e+02 -1.44372e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51181e+04 -8.92536e+04 1.70038e+06 2.95024e+02 2.67967e+02 Constr. rmsd 3.01562e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47009999 vol min/aver 0.326! load imb.: force 9.6% pme mesh/force 1.066 Step Time 47010000 94020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63446e+03 2.45384e+04 1.80075e+04 1.94890e+02 3.50142e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61785e+04 -2.82974e+03 -2.57987e+05 6.48500e+02 -1.43113e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58481e+04 -8.72653e+04 1.70056e+06 2.98931e+02 -1.90718e+02 Constr. rmsd 3.06164e-06 DD step 47010999 vol min/aver 0.328 load imb.: force 13.5% pme mesh/force 1.083 Step Time 47011000 94022.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52518e+03 2.41228e+04 1.80386e+04 2.01769e+02 3.43339e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61564e+04 -1.90063e+03 -2.59401e+05 6.19122e+02 -1.44204e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55448e+04 -8.86592e+04 1.70059e+06 2.97308e+02 -3.66686e+02 Constr. rmsd 3.08806e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47011999 vol min/aver 0.333! load imb.: force 11.3% pme mesh/force 1.115 Step Time 47012000 94024.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58954e+03 2.48925e+04 1.81684e+04 1.77198e+02 3.33057e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58506e+04 -2.37429e+03 -2.58217e+05 6.57669e+02 -1.42925e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56933e+04 -8.72313e+04 1.70067e+06 2.98102e+02 -3.44328e+02 Constr. rmsd 2.93549e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47012999 vol min/aver 0.341! load imb.: force 9.5% pme mesh/force 1.090 Step Time 47013000 94026.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47717e+03 2.48648e+04 1.78717e+04 2.26613e+02 3.36174e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58953e+04 -2.55094e+03 -2.58050e+05 6.40922e+02 -1.43263e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59994e+04 -8.72634e+04 1.70079e+06 2.99741e+02 8.90264e+01 Constr. rmsd 2.87867e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47013999 vol min/aver 0.353! load imb.: force 10.3% pme mesh/force 1.084 Step Time 47014000 94028.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48696e+03 2.41936e+04 1.80333e+04 1.91212e+02 3.43178e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60502e+04 -1.96995e+03 -2.58976e+05 5.95348e+02 -1.43964e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57490e+04 -8.82147e+04 1.70086e+06 2.98401e+02 2.35929e+02 Constr. rmsd 2.99615e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47014999 vol min/aver 0.346! load imb.: force 8.8% pme mesh/force 1.072 Step Time 47015000 94030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62129e+03 2.42963e+04 1.80655e+04 2.29804e+02 3.41101e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62255e+04 -2.17179e+03 -2.59613e+05 6.13158e+02 -1.44322e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57514e+04 -8.85705e+04 1.70094e+06 2.98414e+02 5.39436e+02 Constr. rmsd 2.90668e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47015999 vol min/aver 0.344! load imb.: force 10.7% pme mesh/force 1.103 Step Time 47016000 94032.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59572e+03 2.46603e+04 1.79607e+04 2.00973e+02 3.46704e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62108e+04 -2.16239e+03 -2.58614e+05 5.87852e+02 -1.43093e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52335e+04 -8.78594e+04 1.70104e+06 2.95641e+02 -2.56795e-01 Constr. rmsd 2.92920e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47016999 vol min/aver 0.327! load imb.: force 8.6% pme mesh/force 1.068 Step Time 47017000 94034.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72470e+03 2.43244e+04 1.80883e+04 1.67494e+02 3.39679e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64286e+04 -2.36261e+03 -2.59110e+05 6.52209e+02 -1.43690e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52500e+04 -8.84397e+04 1.70097e+06 2.95730e+02 -3.15932e+02 Constr. rmsd 2.90772e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47017999 vol min/aver 0.309! load imb.: force 12.9% pme mesh/force 1.115 Step Time 47018000 94036.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57695e+03 2.41515e+04 1.79088e+04 1.66491e+02 3.39992e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64019e+04 -2.93558e+03 -2.58623e+05 6.75968e+02 -1.44277e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56346e+04 -8.86424e+04 1.70096e+06 2.97788e+02 -1.77069e+02 Constr. rmsd 2.92577e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47018999 vol min/aver 0.319! load imb.: force 13.3% pme mesh/force 1.075 Step Time 47019000 94038.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46239e+03 2.41156e+04 1.81233e+04 2.02583e+02 3.35755e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62796e+04 -2.20634e+03 -2.59832e+05 6.57939e+02 -1.44839e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47255e+04 -9.01139e+04 1.70099e+06 2.92923e+02 1.49324e+02 Constr. rmsd 2.93638e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47019999 vol min/aver 0.315! load imb.: force 9.3% pme mesh/force 1.071 Step Time 47020000 94040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.74905e+03 2.39801e+04 1.80171e+04 2.14069e+02 3.44287e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63934e+04 -2.05706e+03 -2.59729e+05 6.28088e+02 -1.44361e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49404e+04 -8.94209e+04 1.70108e+06 2.94073e+02 -2.16189e+00 Constr. rmsd 2.99679e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47020999 vol min/aver 0.318! load imb.: force 10.6% pme mesh/force 1.080 Step Time 47021000 94042.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45029e+03 2.44266e+04 1.79633e+04 1.78784e+02 3.50855e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62312e+04 -2.59321e+03 -2.59278e+05 6.22315e+02 -1.44490e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60328e+04 -8.84572e+04 1.70107e+06 2.99920e+02 1.38467e+02 Constr. rmsd 3.01345e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47021999 vol min/aver 0.307! load imb.: force 12.9% pme mesh/force 1.103 Step Time 47022000 94044.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49629e+03 2.41220e+04 1.81476e+04 1.90771e+02 3.37629e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61101e+04 -2.96441e+03 -2.58272e+05 6.01083e+02 -1.44193e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51382e+04 -8.90544e+04 1.70118e+06 2.95131e+02 -6.88576e+01 Constr. rmsd 2.93432e-06 DD step 47022999 vol min/aver 0.293 load imb.: force 13.6% pme mesh/force 1.073 Step Time 47023000 94046.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61023e+03 2.47393e+04 1.80507e+04 1.91046e+02 3.41076e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61455e+04 -2.82743e+03 -2.59195e+05 6.28344e+02 -1.44246e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48748e+04 -8.93714e+04 1.70136e+06 2.93721e+02 -2.92948e+02 Constr. rmsd 2.92380e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47023999 vol min/aver 0.302! load imb.: force 8.1% pme mesh/force 1.085 Step Time 47024000 94048.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58861e+03 2.46017e+04 1.80353e+04 1.61170e+02 3.44097e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59283e+04 -2.52076e+03 -2.58831e+05 6.30741e+02 -1.43965e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53289e+04 -8.86366e+04 1.70128e+06 2.96152e+02 -4.68275e+01 Constr. rmsd 3.02697e-06 DD step 47024999 vol min/aver 0.323 load imb.: force 15.3% pme mesh/force 1.112 Step Time 47025000 94050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63650e+03 2.44416e+04 1.79719e+04 1.41994e+02 3.46399e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61479e+04 -2.09871e+03 -2.59673e+05 5.98417e+02 -1.44369e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55983e+04 -8.87708e+04 1.70128e+06 2.97594e+02 -2.42940e+01 Constr. rmsd 3.18716e-06 DD step 47025999 vol min/aver 0.301 load imb.: force 14.8% pme mesh/force 1.096 Step Time 47026000 94052.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52563e+03 2.43683e+04 1.78768e+04 2.04446e+02 3.42832e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59431e+04 -1.96280e+03 -2.59895e+05 6.18627e+02 -1.44892e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48693e+04 -9.00228e+04 1.70143e+06 2.93692e+02 -1.92002e+02 Constr. rmsd 2.86963e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47026999 vol min/aver 0.312! load imb.: force 9.3% pme mesh/force 1.109 Step Time 47027000 94054.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57099e+03 2.41842e+04 1.79625e+04 1.86634e+02 3.46736e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62114e+04 -1.65495e+03 -2.60845e+05 6.22306e+02 -1.45295e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55854e+04 -8.97093e+04 1.70139e+06 2.97525e+02 1.36388e+02 Constr. rmsd 2.99560e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 47027999 vol min/aver 0.287! load imb.: force 10.3% pme mesh/force 1.099 Step Time 47028000 94056.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59475e+03 2.43227e+04 1.79996e+04 1.76941e+02 3.37873e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61303e+04 -2.19442e+03 -2.59619e+05 6.25750e+02 -1.44585e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57778e+04 -8.88074e+04 1.70136e+06 2.98555e+02 -3.71345e+02 Constr. rmsd 3.13719e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47028999 vol min/aver 0.291! load imb.: force 10.3% pme mesh/force 1.130 Step Time 47029000 94058.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63969e+03 2.45764e+04 1.77895e+04 1.74311e+02 3.44957e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61616e+04 -2.30529e+03 -2.58233e+05 6.39544e+02 -1.43108e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58170e+04 -8.72908e+04 1.70128e+06 2.98764e+02 3.32856e+02 Constr. rmsd 3.07296e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47029999 vol min/aver 0.297! load imb.: force 14.9% pme mesh/force 1.057 Step Time 47030000 94060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58083e+03 2.44431e+04 1.79675e+04 1.73768e+02 3.40106e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61973e+04 -2.99503e+03 -2.57765e+05 6.19724e+02 -1.43377e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56274e+04 -8.77492e+04 1.70130e+06 2.97750e+02 -2.94644e+02 Constr. rmsd 2.98047e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47030999 vol min/aver 0.305! load imb.: force 13.9% pme mesh/force 1.061 Step Time 47031000 94062.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46486e+03 2.44611e+04 1.81212e+04 1.62475e+02 3.46770e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61314e+04 -2.98624e+03 -2.57748e+05 6.29381e+02 -1.43296e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53851e+04 -8.79112e+04 1.70132e+06 2.96453e+02 -2.02209e+01 Constr. rmsd 2.90327e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47031999 vol min/aver 0.296! load imb.: force 13.4% pme mesh/force 1.067 Step Time 47032000 94064.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47541e+03 2.46663e+04 1.77500e+04 1.82446e+02 3.34965e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57346e+04 -2.03411e+03 -2.58289e+05 6.04963e+02 -1.43559e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53415e+04 -8.82179e+04 1.70138e+06 2.96220e+02 -2.52089e+02 Constr. rmsd 3.19670e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 47032999 vol min/aver 0.300! load imb.: force 10.5% pme mesh/force 1.045 Step Time 47033000 94066.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43250e+03 2.43832e+04 1.78796e+04 1.95551e+02 3.45282e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60219e+04 -2.40227e+03 -2.58725e+05 6.51935e+02 -1.44109e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53718e+04 -8.87375e+04 1.70153e+06 2.96382e+02 7.83541e+01 Constr. rmsd 3.10678e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47033999 vol min/aver 0.316! load imb.: force 12.4% pme mesh/force 1.115 Step Time 47034000 94068.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53321e+03 2.46960e+04 1.81825e+04 2.10549e+02 3.33709e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57804e+04 -2.72154e+03 -2.58418e+05 5.81643e+02 -1.43818e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62363e+04 -8.75814e+04 1.70154e+06 3.01009e+02 3.09933e+01 Constr. rmsd 3.01551e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47034999 vol min/aver 0.329! load imb.: force 9.9% pme mesh/force 1.064 Step Time 47035000 94070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67613e+03 2.40889e+04 1.79199e+04 1.74921e+02 3.45992e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60061e+04 -2.17859e+03 -2.59033e+05 6.55401e+02 -1.44230e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57149e+04 -8.85151e+04 1.70165e+06 2.98218e+02 -3.74053e+01 Constr. rmsd 3.08411e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47035999 vol min/aver 0.321! load imb.: force 12.3% pme mesh/force 1.097 Step Time 47036000 94072.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53399e+03 2.46694e+04 1.78723e+04 1.82413e+02 3.41710e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57008e+04 -2.07347e+03 -2.58342e+05 6.57644e+02 -1.43382e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57648e+04 -8.76168e+04 1.70174e+06 2.98485e+02 5.19075e+02 Constr. rmsd 2.93094e-06 DD step 47036999 vol min/aver 0.331 load imb.: force 13.7% pme mesh/force 1.062 Step Time 47037000 94074.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38649e+03 2.41253e+04 1.79841e+04 1.98138e+02 3.44716e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60532e+04 -2.62862e+03 -2.58534e+05 6.34887e+02 -1.44334e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59727e+04 -8.83608e+04 1.70163e+06 2.99598e+02 5.21789e+02 Constr. rmsd 3.05456e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47037999 vol min/aver 0.315! load imb.: force 13.3% pme mesh/force 1.051 Step Time 47038000 94076.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43111e+03 2.42922e+04 1.81117e+04 2.25644e+02 3.37856e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59706e+04 -1.95435e+03 -2.59167e+05 6.01630e+02 -1.44110e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54827e+04 -8.86271e+04 1.70174e+06 2.96975e+02 -3.04127e+01 Constr. rmsd 3.12234e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47038999 vol min/aver 0.309! load imb.: force 9.3% pme mesh/force 1.093 Step Time 47039000 94078.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46554e+03 2.42612e+04 1.78765e+04 1.89734e+02 3.49139e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62824e+04 -2.27949e+03 -2.59057e+05 6.12051e+02 -1.44158e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55428e+04 -8.86149e+04 1.70171e+06 2.97297e+02 4.29345e+02 Constr. rmsd 3.00139e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47039999 vol min/aver 0.312! load imb.: force 12.3% pme mesh/force 1.037 Step Time 47040000 94080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53958e+03 2.45325e+04 1.81442e+04 1.96215e+02 3.36902e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58203e+04 -2.13975e+03 -2.58756e+05 6.69742e+02 -1.43624e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61696e+04 -8.74547e+04 1.70186e+06 3.00652e+02 -9.55759e+01 Constr. rmsd 3.15756e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47040999 vol min/aver 0.331! load imb.: force 10.4% pme mesh/force 1.108 Step Time 47041000 94082.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51937e+03 2.46097e+04 1.79690e+04 1.41447e+02 3.48570e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61145e+04 -2.00966e+03 -2.59276e+05 5.88343e+02 -1.43858e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50186e+04 -8.88392e+04 1.70180e+06 2.94491e+02 -4.00731e+01 Constr. rmsd 2.89460e-06 DD step 47041999 vol min/aver 0.297 load imb.: force 13.3% pme mesh/force 1.061 Step Time 47042000 94084.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54794e+03 2.45710e+04 1.81179e+04 1.76263e+02 3.49256e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62372e+04 -2.45327e+03 -2.58759e+05 6.06105e+02 -1.43464e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63537e+04 -8.71102e+04 1.70185e+06 3.01637e+02 -2.11718e+02 Constr. rmsd 3.05326e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47042999 vol min/aver 0.320! load imb.: force 9.6% pme mesh/force 1.094 Step Time 47043000 94086.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54222e+03 2.41636e+04 1.79662e+04 1.98729e+02 3.41313e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62428e+04 -1.24919e+03 -2.60251e+05 5.81983e+02 -1.44391e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56910e+04 -8.87001e+04 1.70184e+06 2.98090e+02 2.03476e+02 Constr. rmsd 3.13066e-06 DD step 47043999 vol min/aver 0.305 load imb.: force 10.1% pme mesh/force 1.092 Step Time 47044000 94088.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36697e+03 2.49025e+04 1.80304e+04 1.68583e+02 3.43440e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61036e+04 -2.06689e+03 -2.59114e+05 6.02477e+02 -1.43572e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54211e+04 -8.81506e+04 1.70190e+06 2.96646e+02 3.29270e+02 Constr. rmsd 3.05904e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47044999 vol min/aver 0.311! load imb.: force 12.8% pme mesh/force 1.105 Step Time 47045000 94090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47764e+03 2.44183e+04 1.80758e+04 1.55754e+02 3.41801e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62488e+04 -2.54205e+03 -2.58701e+05 6.15361e+02 -1.43833e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54741e+04 -8.83590e+04 1.70189e+06 2.96929e+02 -1.94624e+01 Constr. rmsd 3.01147e-06 DD step 47045999 vol min/aver 0.334 load imb.: force 9.4% pme mesh/force 1.078 Step Time 47046000 94092.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59074e+03 2.40950e+04 1.79166e+04 2.14683e+02 3.37747e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61031e+04 -2.64485e+03 -2.58461e+05 5.77300e+02 -1.44231e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58314e+04 -8.83993e+04 1.70201e+06 2.98842e+02 -1.70267e+02 Constr. rmsd 2.89680e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47046999 vol min/aver 0.332! load imb.: force 12.5% pme mesh/force 1.079 Step Time 47047000 94094.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51403e+03 2.43766e+04 1.81716e+04 1.88689e+02 3.55017e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59707e+04 -1.71720e+03 -2.59528e+05 5.99687e+02 -1.43874e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48667e+04 -8.90073e+04 1.70197e+06 2.93678e+02 1.61898e+02 Constr. rmsd 3.05677e-06 DD step 47047999 vol min/aver 0.304 load imb.: force 9.5% pme mesh/force 1.090 Step Time 47048000 94096.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33661e+03 2.43011e+04 1.78716e+04 1.77268e+02 3.48050e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59810e+04 -2.42141e+03 -2.58480e+05 6.05665e+02 -1.44148e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49589e+04 -8.91891e+04 1.70200e+06 2.94171e+02 4.18567e+02 Constr. rmsd 2.96644e-06 DD step 47048999 vol min/aver 0.311 load imb.: force 8.4% pme mesh/force 1.121 Step Time 47049000 94098.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42439e+03 2.43844e+04 1.79435e+04 1.91062e+02 3.44039e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59441e+04 -2.63568e+03 -2.58944e+05 6.22873e+02 -1.44629e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57471e+04 -8.88818e+04 1.70211e+06 2.98391e+02 -4.01326e+02 Constr. rmsd 2.97520e-06 DD step 47049999 vol min/aver 0.310 load imb.: force 11.7% pme mesh/force 1.110 Step Time 47050000 94100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61349e+03 2.43702e+04 1.79865e+04 1.75150e+02 3.48527e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58427e+04 -2.41733e+03 -2.58498e+05 6.16235e+02 -1.43825e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56888e+04 -8.81366e+04 1.70219e+06 2.98078e+02 1.88817e+02 Constr. rmsd 3.07230e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47050999 vol min/aver 0.328! load imb.: force 11.4% pme mesh/force 1.116 Step Time 47051000 94102.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37032e+03 2.43771e+04 1.77394e+04 2.12425e+02 3.46453e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60836e+04 -2.81083e+03 -2.58881e+05 6.18066e+02 -1.44827e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56962e+04 -8.91305e+04 1.70240e+06 2.98118e+02 -5.80381e+01 Constr. rmsd 3.02746e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47051999 vol min/aver 0.326! load imb.: force 10.2% pme mesh/force 1.076 Step Time 47052000 94104.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50047e+03 2.41152e+04 1.80944e+04 1.92446e+02 3.52104e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61716e+04 -2.47144e+03 -2.58987e+05 6.19423e+02 -1.44243e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50995e+04 -8.91439e+04 1.70235e+06 2.94924e+02 -4.46745e+02 Constr. rmsd 3.07318e-06 DD step 47052999 vol min/aver 0.310 load imb.: force 10.8% pme mesh/force 1.105 Step Time 47053000 94106.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43826e+03 2.41287e+04 1.78310e+04 1.79890e+02 3.32810e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59341e+04 -3.33224e+03 -2.57946e+05 6.03159e+02 -1.44835e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56645e+04 -8.91706e+04 1.70224e+06 2.97948e+02 -4.93543e+02 Constr. rmsd 3.03468e-06 DD step 47053999 vol min/aver 0.301 load imb.: force 10.6% pme mesh/force 1.128 Step Time 47054000 94108.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54487e+03 2.44691e+04 1.79701e+04 1.82233e+02 3.44043e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58675e+04 -1.81579e+03 -2.59217e+05 6.14906e+02 -1.43944e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54623e+04 -8.84816e+04 1.70223e+06 2.96866e+02 -1.98956e+01 Constr. rmsd 3.03724e-06 DD step 47054999 vol min/aver 0.312 load imb.: force 13.8% pme mesh/force 1.104 Step Time 47055000 94110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40673e+03 2.41351e+04 1.79959e+04 2.05120e+02 3.35509e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59618e+04 -2.33590e+03 -2.58788e+05 5.96857e+02 -1.44468e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56145e+04 -8.88531e+04 1.70211e+06 2.97681e+02 -3.56957e+02 Constr. rmsd 2.98706e-06 DD step 47055999 vol min/aver 0.325 load imb.: force 13.9% pme mesh/force 1.097 Step Time 47056000 94112.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43178e+03 2.41182e+04 1.79462e+04 1.81786e+02 3.34366e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59515e+04 -2.69951e+03 -2.58138e+05 6.17837e+02 -1.44246e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63201e+04 -8.79259e+04 1.70228e+06 3.01458e+02 -2.90642e+02 Constr. rmsd 3.08445e-06 DD step 47056999 vol min/aver 0.310 load imb.: force 9.6% pme mesh/force 1.077 Step Time 47057000 94114.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40785e+03 2.43666e+04 1.79549e+04 2.08783e+02 3.54208e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59800e+04 -2.68020e+03 -2.58734e+05 6.07242e+02 -1.44346e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57818e+04 -8.85645e+04 1.70229e+06 2.98576e+02 5.81348e+01 Constr. rmsd 3.08735e-06 DD step 47057999 vol min/aver 0.317 load imb.: force 10.8% pme mesh/force 1.118 Step Time 47058000 94116.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71711e+03 2.45899e+04 1.80227e+04 1.89522e+02 3.45399e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58021e+04 -2.67758e+03 -2.57860e+05 5.99686e+02 -1.43163e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55854e+04 -8.75772e+04 1.70228e+06 2.97525e+02 -1.17766e+02 Constr. rmsd 3.06134e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47058999 vol min/aver 0.325! load imb.: force 11.7% pme mesh/force 1.112 Step Time 47059000 94118.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57143e+03 2.43676e+04 1.80310e+04 1.45824e+02 3.42645e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59009e+04 -2.68724e+03 -2.58076e+05 6.29449e+02 -1.43690e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51822e+04 -8.85079e+04 1.70245e+06 2.95367e+02 -1.16699e+02 Constr. rmsd 2.95660e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47059999 vol min/aver 0.325! load imb.: force 12.3% pme mesh/force 1.081 Step Time 47060000 94120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31841e+03 2.45704e+04 1.80603e+04 2.03771e+02 3.52330e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59273e+04 -2.73674e+03 -2.58026e+05 6.30717e+02 -1.43529e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50048e+04 -8.85238e+04 1.70268e+06 2.94417e+02 5.27321e+02 Constr. rmsd 3.11360e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47060999 vol min/aver 0.341! load imb.: force 11.1% pme mesh/force 1.076 Step Time 47061000 94122.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38003e+03 2.40218e+04 1.79209e+04 1.79433e+02 3.58087e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61000e+04 -2.36906e+03 -2.59608e+05 5.98436e+02 -1.45196e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50171e+04 -9.01787e+04 1.70262e+06 2.94483e+02 2.42174e+02 Constr. rmsd 2.99148e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47061999 vol min/aver 0.329! load imb.: force 12.6% pme mesh/force 1.106 Step Time 47062000 94124.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31958e+03 2.45182e+04 1.79635e+04 1.73645e+02 3.41605e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60806e+04 -2.53658e+03 -2.59236e+05 6.15901e+02 -1.44685e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55173e+04 -8.91680e+04 1.70265e+06 2.97160e+02 4.10767e+02 Constr. rmsd 2.93325e-06 DD step 47062999 vol min/aver 0.327 load imb.: force 9.7% pme mesh/force 1.090 Step Time 47063000 94126.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48442e+03 2.46270e+04 1.80011e+04 1.63572e+02 3.37581e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58423e+04 -2.30152e+03 -2.58816e+05 5.92299e+02 -1.44032e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47341e+04 -8.92974e+04 1.70276e+06 2.92969e+02 -5.16007e+02 Constr. rmsd 2.99966e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 47063999 vol min/aver 0.325! load imb.: force 11.2% pme mesh/force 1.107 Step Time 47064000 94128.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57346e+03 2.41736e+04 1.79544e+04 2.18011e+02 3.50824e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59464e+04 -2.51493e+03 -2.59075e+05 6.10563e+02 -1.44606e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52230e+04 -8.93826e+04 1.70274e+06 2.95585e+02 -4.08106e+02 Constr. rmsd 3.01344e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47064999 vol min/aver 0.325! load imb.: force 9.7% pme mesh/force 1.121 Step Time 47065000 94130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63966e+03 2.45994e+04 1.80746e+04 2.20459e+02 3.51965e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59819e+04 -2.61145e+03 -2.58400e+05 6.06645e+02 -1.43369e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60975e+04 -8.72720e+04 1.70275e+06 3.00266e+02 -3.49887e+02 Constr. rmsd 2.99824e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47065999 vol min/aver 0.360! load imb.: force 9.6% pme mesh/force 1.065 Step Time 47066000 94132.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45510e+03 2.45715e+04 1.78406e+04 1.86130e+02 3.49088e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59220e+04 -2.63799e+03 -2.58251e+05 6.41083e+02 -1.43782e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54853e+04 -8.82965e+04 1.70282e+06 2.96989e+02 2.67034e+01 Constr. rmsd 3.01179e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47066999 vol min/aver 0.353! load imb.: force 12.1% pme mesh/force 1.075 Step Time 47067000 94134.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53830e+03 2.45630e+04 1.79971e+04 1.90958e+02 3.50612e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61574e+04 -2.87298e+03 -2.58384e+05 5.91604e+02 -1.43713e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56034e+04 -8.81093e+04 1.70294e+06 2.97621e+02 -3.20905e+02 Constr. rmsd 3.01116e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47067999 vol min/aver 0.345! load imb.: force 10.8% pme mesh/force 1.083 Step Time 47068000 94136.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47883e+03 2.41241e+04 1.80321e+04 1.56657e+02 3.40828e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59735e+04 -2.30187e+03 -2.58755e+05 6.12147e+02 -1.44272e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52128e+04 -8.90588e+04 1.70279e+06 2.95531e+02 -5.50674e+02 Constr. rmsd 3.05808e-06 DD step 47068999 vol min/aver 0.349 load imb.: force 6.3% pme mesh/force 1.108 Step Time 47069000 94138.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64673e+03 2.43233e+04 1.80263e+04 1.38475e+02 3.37288e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57928e+04 -1.69515e+03 -2.59714e+05 5.82996e+02 -1.44526e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49863e+04 -8.95396e+04 1.70283e+06 2.94318e+02 -3.20392e+02 Constr. rmsd 2.91794e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47069999 vol min/aver 0.341! load imb.: force 9.5% pme mesh/force 1.118 Step Time 47070000 94140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50596e+03 2.40721e+04 1.79071e+04 1.87301e+02 3.43890e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60528e+04 -1.77880e+03 -2.60413e+05 5.80811e+02 -1.45447e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44371e+04 -9.10098e+04 1.70294e+06 2.91379e+02 2.18016e+02 Constr. rmsd 2.93564e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47070999 vol min/aver 0.333! load imb.: force 11.5% pme mesh/force 1.083 Step Time 47071000 94142.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58722e+03 2.38013e+04 1.81077e+04 1.93027e+02 3.46601e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61558e+04 -1.77598e+03 -2.60456e+05 5.78110e+02 -1.45343e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52564e+04 -9.00868e+04 1.70315e+06 2.95764e+02 -9.55032e+01 Constr. rmsd 3.05844e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47071999 vol min/aver 0.329! load imb.: force 9.9% pme mesh/force 1.101 Step Time 47072000 94144.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52262e+03 2.43467e+04 1.79618e+04 2.43598e+02 3.54849e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63098e+04 -2.39211e+03 -2.59923e+05 6.03955e+02 -1.44778e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51119e+04 -8.96659e+04 1.70311e+06 2.94990e+02 4.05093e+02 Constr. rmsd 2.84954e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47072999 vol min/aver 0.328! load imb.: force 12.1% pme mesh/force 1.103 Step Time 47073000 94146.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41909e+03 2.43094e+04 1.78609e+04 1.84849e+02 3.42902e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62217e+04 -2.35045e+03 -2.59238e+05 6.09280e+02 -1.44554e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58563e+04 -8.86981e+04 1.70310e+06 2.98975e+02 -4.51559e+00 Constr. rmsd 3.05034e-06 DD step 47073999 vol min/aver 0.339 load imb.: force 9.0% pme mesh/force 1.094 Step Time 47074000 94148.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69479e+03 2.45114e+04 1.81100e+04 2.08090e+02 3.58830e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61560e+04 -2.62423e+03 -2.58884e+05 6.01930e+02 -1.43638e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52575e+04 -8.83802e+04 1.70326e+06 2.95770e+02 -7.39328e+01 Constr. rmsd 3.14293e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47074999 vol min/aver 0.352! load imb.: force 9.7% pme mesh/force 1.109 Step Time 47075000 94150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51610e+03 2.43772e+04 1.82086e+04 1.66711e+02 3.44695e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60693e+04 -2.51927e+03 -2.59194e+05 5.65040e+02 -1.44363e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56664e+04 -8.86971e+04 1.70327e+06 2.97958e+02 -8.51862e+00 Constr. rmsd 2.95463e-06 DD step 47075999 vol min/aver 0.373 load imb.: force 11.5% pme mesh/force 1.105 Step Time 47076000 94152.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48982e+03 2.43643e+04 1.80549e+04 2.23078e+02 3.50109e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62939e+04 -2.43274e+03 -2.59246e+05 6.05807e+02 -1.44146e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49185e+04 -8.92273e+04 1.70339e+06 2.93955e+02 2.50107e+02 Constr. rmsd 3.11440e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47076999 vol min/aver 0.364! load imb.: force 13.0% pme mesh/force 1.070 Step Time 47077000 94154.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47296e+03 2.45902e+04 1.79457e+04 1.98007e+02 3.32795e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60172e+04 -2.78171e+03 -2.58712e+05 6.00012e+02 -1.44342e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54164e+04 -8.89253e+04 1.70327e+06 2.96620e+02 -2.17599e+02 Constr. rmsd 3.01937e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47077999 vol min/aver 0.334! load imb.: force 10.5% pme mesh/force 1.081 Step Time 47078000 94156.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56445e+03 2.42157e+04 1.79452e+04 1.83230e+02 3.43238e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62454e+04 -1.94754e+03 -2.59264e+05 6.02374e+02 -1.44022e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52171e+04 -8.88053e+04 1.70332e+06 2.95554e+02 -2.95929e+02 Constr. rmsd 2.99683e-06 DD step 47078999 vol min/aver 0.350 load imb.: force 8.5% pme mesh/force 1.119 Step Time 47079000 94158.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42402e+03 2.47935e+04 1.78765e+04 1.62344e+02 3.39486e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61622e+04 -2.28880e+03 -2.58935e+05 6.20058e+02 -1.43791e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54126e+04 -8.83779e+04 1.70327e+06 2.96600e+02 1.53557e+02 Constr. rmsd 3.10352e-06 DD step 47079999 vol min/aver 0.352 load imb.: force 13.7% pme mesh/force 1.119 Step Time 47080000 94160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58110e+03 2.44601e+04 1.78270e+04 2.03863e+02 3.34753e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58616e+04 -2.63964e+03 -2.58323e+05 5.78636e+02 -1.44103e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54957e+04 -8.86072e+04 1.70322e+06 2.97045e+02 -1.99010e+02 Constr. rmsd 2.94371e-06 DD step 47080999 vol min/aver 0.351 load imb.: force 9.6% pme mesh/force 1.085 Step Time 47081000 94162.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61449e+03 2.40969e+04 1.79279e+04 2.32978e+02 3.43376e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60451e+04 -2.33244e+03 -2.58682e+05 6.21494e+02 -1.44042e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57993e+04 -8.82428e+04 1.70326e+06 2.98670e+02 -1.73199e+02 Constr. rmsd 2.96046e-06 DD step 47081999 vol min/aver 0.349 load imb.: force 9.8% pme mesh/force 1.065 Step Time 47082000 94164.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51176e+03 2.42683e+04 1.79122e+04 1.79191e+02 3.37363e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58883e+04 -2.26748e+03 -2.58673e+05 6.44204e+02 -1.44163e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61324e+04 -8.80306e+04 1.70326e+06 3.00453e+02 4.18964e+02 Constr. rmsd 3.10107e-06 DD step 47082999 vol min/aver 0.360 load imb.: force 13.0% pme mesh/force 1.051 Step Time 47083000 94166.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44640e+03 2.45410e+04 1.79857e+04 1.78768e+02 3.33032e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59681e+04 -2.26881e+03 -2.58730e+05 6.10152e+02 -1.43938e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59616e+04 -8.79765e+04 1.70326e+06 2.99539e+02 -2.08797e+02 Constr. rmsd 2.91499e-06 DD step 47083999 vol min/aver 0.360 load imb.: force 12.2% pme mesh/force 1.071 Step Time 47084000 94168.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38917e+03 2.42906e+04 1.79660e+04 1.80523e+02 3.54052e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59629e+04 -2.42829e+03 -2.58428e+05 5.93455e+02 -1.43933e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54012e+04 -8.85321e+04 1.70329e+06 2.96539e+02 1.49439e+02 Constr. rmsd 3.14821e-06 DD step 47084999 vol min/aver 0.347 load imb.: force 10.3% pme mesh/force 1.053 Step Time 47085000 94170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40948e+03 2.43466e+04 1.77940e+04 1.85748e+02 3.34968e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61133e+04 -2.62685e+03 -2.58299e+05 6.02342e+02 -1.44125e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52580e+04 -8.88668e+04 1.70333e+06 2.95772e+02 2.43468e+02 Constr. rmsd 3.03938e-06 DD step 47085999 vol min/aver 0.360 load imb.: force 8.3% pme mesh/force 1.114 Step Time 47086000 94172.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60369e+03 2.41422e+04 1.78869e+04 1.90647e+02 3.34690e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62133e+04 -1.85471e+03 -2.59122e+05 6.58631e+02 -1.43935e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62940e+04 -8.76407e+04 1.70338e+06 3.01318e+02 -2.50384e+01 Constr. rmsd 3.16324e-06 DD step 47086999 vol min/aver 0.349 load imb.: force 10.2% pme mesh/force 1.089 Step Time 47087000 94174.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45860e+03 2.43742e+04 1.79205e+04 1.60920e+02 3.41665e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63404e+04 -1.99740e+03 -2.59546e+05 6.24909e+02 -1.44247e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61017e+04 -8.81450e+04 1.70348e+06 3.00289e+02 -1.66829e+02 Constr. rmsd 2.99493e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47087999 vol min/aver 0.349! load imb.: force 15.0% pme mesh/force 1.081 Step Time 47088000 94176.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49404e+03 2.44613e+04 1.78875e+04 2.04172e+02 3.42512e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63038e+04 -2.66724e+03 -2.58644e+05 6.14600e+02 -1.43920e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59153e+04 -8.80051e+04 1.70353e+06 2.99291e+02 -2.17745e+02 Constr. rmsd 2.96933e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47088999 vol min/aver 0.360! load imb.: force 12.5% pme mesh/force 1.073 Step Time 47089000 94178.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55674e+03 2.42197e+04 1.79398e+04 1.61986e+02 3.39774e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61519e+04 -2.60849e+03 -2.59341e+05 5.68903e+02 -1.44952e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58790e+04 -8.90734e+04 1.70350e+06 2.99097e+02 -5.37685e+02 Constr. rmsd 3.05331e-06 DD step 47089999 vol min/aver 0.349 load imb.: force 9.1% pme mesh/force 1.055 Step Time 47090000 94180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65945e+03 2.45152e+04 1.78928e+04 1.76538e+02 3.51518e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60628e+04 -2.30275e+03 -2.58418e+05 6.45209e+02 -1.43254e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54082e+04 -8.78457e+04 1.70372e+06 2.96576e+02 9.35745e+00 Constr. rmsd 3.04723e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 47090999 vol min/aver 0.349! load imb.: force 10.5% pme mesh/force 1.088 Step Time 47091000 94182.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42820e+03 2.44554e+04 1.80402e+04 1.96209e+02 3.44645e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63141e+04 -2.37802e+03 -2.59100e+05 6.29283e+02 -1.43969e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50504e+04 -8.89182e+04 1.70377e+06 2.94661e+02 -4.59930e+01 Constr. rmsd 3.01690e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47091999 vol min/aver 0.336! load imb.: force 11.2% pme mesh/force 1.070 Step Time 47092000 94184.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54313e+03 2.42644e+04 1.77869e+04 1.72751e+02 3.42791e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62757e+04 -2.18926e+03 -2.59557e+05 6.23704e+02 -1.44652e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56176e+04 -8.90345e+04 1.70366e+06 2.97697e+02 9.15359e+01 Constr. rmsd 3.18356e-06 DD step 47092999 vol min/aver 0.349 load imb.: force 11.6% pme mesh/force 1.113 Step Time 47093000 94186.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54565e+03 2.44514e+04 1.80070e+04 2.06191e+02 3.43345e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62662e+04 -2.63562e+03 -2.58898e+05 6.24271e+02 -1.44000e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55347e+04 -8.84651e+04 1.70374e+06 2.97253e+02 -2.82169e+01 Constr. rmsd 3.02749e-06 DD step 47093999 vol min/aver 0.344 load imb.: force 10.7% pme mesh/force 1.078 Step Time 47094000 94188.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30613e+03 2.39021e+04 1.78668e+04 2.27006e+02 3.34570e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61835e+04 -2.95002e+03 -2.58807e+05 5.85920e+02 -1.45340e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54270e+04 -8.99126e+04 1.70367e+06 2.96677e+02 -4.29060e+02 Constr. rmsd 3.13615e-06 DD step 47094999 vol min/aver 0.356 load imb.: force 11.6% pme mesh/force 1.081 Step Time 47095000 94190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40331e+03 2.42187e+04 1.78666e+04 1.92017e+02 3.52121e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67158e+04 -1.98285e+03 -2.59729e+05 6.26204e+02 -1.44168e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56490e+04 -8.85191e+04 1.70383e+06 2.97866e+02 8.44889e+01 Constr. rmsd 3.17827e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47095999 vol min/aver 0.362! load imb.: force 10.4% pme mesh/force 1.063 Step Time 47096000 94192.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51687e+03 2.47929e+04 1.79322e+04 2.08502e+02 3.39706e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63511e+04 -2.61987e+03 -2.58849e+05 6.22436e+02 -1.43648e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55888e+04 -8.80589e+04 1.70392e+06 2.97543e+02 -2.81801e+02 Constr. rmsd 3.02690e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47096999 vol min/aver 0.338! load imb.: force 12.0% pme mesh/force 1.098 Step Time 47097000 94194.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32402e+03 2.43304e+04 1.80329e+04 1.90186e+02 3.53522e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63562e+04 -2.64466e+03 -2.58626e+05 6.05305e+02 -1.43896e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59772e+04 -8.79189e+04 1.70386e+06 2.99622e+02 1.67130e+02 Constr. rmsd 3.00072e-06 DD step 47097999 vol min/aver 0.319 load imb.: force 10.6% pme mesh/force 1.072 Step Time 47098000 94196.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62559e+03 2.46366e+04 1.78136e+04 1.88540e+02 3.48307e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61900e+04 -2.59923e+03 -2.58419e+05 6.32286e+02 -1.43449e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57046e+04 -8.77445e+04 1.70391e+06 2.98163e+02 -4.50047e+01 Constr. rmsd 2.96116e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47098999 vol min/aver 0.316! load imb.: force 11.8% pme mesh/force 1.107 Step Time 47099000 94198.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59809e+03 2.44653e+04 1.79872e+04 1.66450e+02 3.27237e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62303e+04 -2.54468e+03 -2.58994e+05 5.94860e+02 -1.44224e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48579e+04 -8.93664e+04 1.70384e+06 2.93631e+02 -5.37324e+02 Constr. rmsd 2.94115e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47099999 vol min/aver 0.321! load imb.: force 13.7% pme mesh/force 1.087 Step Time 47100000 94200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47678e+03 2.43590e+04 1.80135e+04 1.99508e+02 3.40682e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62239e+04 -2.06293e+03 -2.59369e+05 6.09613e+02 -1.44143e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54737e+04 -8.86693e+04 1.70396e+06 2.96927e+02 -9.46138e+01 Constr. rmsd 2.92198e-06 DD step 47100999 vol min/aver 0.344 load imb.: force 10.8% pme mesh/force 1.068 Step Time 47101000 94202.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72002e+03 2.41759e+04 1.79385e+04 2.12419e+02 3.40428e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61090e+04 -2.89915e+03 -2.58072e+05 6.25432e+02 -1.43785e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53102e+04 -8.84751e+04 1.70392e+06 2.96052e+02 -7.40662e+02 Constr. rmsd 2.95652e-06 DD step 47101999 vol min/aver 0.339 load imb.: force 10.2% pme mesh/force 1.074 Step Time 47102000 94204.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56597e+03 2.47392e+04 1.78356e+04 1.74908e+02 3.36911e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60272e+04 -2.44317e+03 -2.58410e+05 6.14743e+02 -1.43527e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56113e+04 -8.79153e+04 1.70414e+06 2.97664e+02 3.34983e+02 Constr. rmsd 3.06806e-06 DD step 47102999 vol min/aver 0.339 load imb.: force 10.8% pme mesh/force 1.079 Step Time 47103000 94206.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58862e+03 2.46102e+04 1.80216e+04 1.73203e+02 3.47692e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61355e+04 -2.77443e+03 -2.58224e+05 6.55729e+02 -1.43336e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57458e+04 -8.75907e+04 1.70424e+06 2.98383e+02 -4.43745e+01 Constr. rmsd 3.18403e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47103999 vol min/aver 0.332! load imb.: force 10.9% pme mesh/force 1.075 Step Time 47104000 94208.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65672e+03 2.45553e+04 1.79454e+04 1.82388e+02 3.35966e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60053e+04 -2.23992e+03 -2.58968e+05 6.16474e+02 -1.43887e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52501e+04 -8.86371e+04 1.70434e+06 2.95730e+02 -4.69351e+01 Constr. rmsd 3.12613e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47104999 vol min/aver 0.311! load imb.: force 13.0% pme mesh/force 1.076 Step Time 47105000 94210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37763e+03 2.43700e+04 1.80525e+04 2.18466e+02 3.51751e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58513e+04 -2.91498e+03 -2.57947e+05 6.53262e+02 -1.43821e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54245e+04 -8.83964e+04 1.70427e+06 2.96664e+02 -2.55881e+02 Constr. rmsd 2.92706e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47105999 vol min/aver 0.319! load imb.: force 9.6% pme mesh/force 1.100 Step Time 47106000 94212.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58415e+03 2.43510e+04 1.80105e+04 1.86410e+02 3.47128e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61380e+04 -2.20973e+03 -2.59413e+05 6.29224e+02 -1.44253e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55728e+04 -8.86799e+04 1.70443e+06 2.97457e+02 -2.56390e+02 Constr. rmsd 2.98692e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47106999 vol min/aver 0.340! load imb.: force 18.2% pme mesh/force 1.071 Step Time 47107000 94214.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47700e+03 2.45729e+04 1.81398e+04 1.57823e+02 3.29497e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58916e+04 -1.67774e+03 -2.59858e+05 6.13644e+02 -1.44389e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58454e+04 -8.85431e+04 1.70444e+06 2.98917e+02 1.01733e+00 Constr. rmsd 2.92798e-06 DD step 47107999 vol min/aver 0.343 load imb.: force 9.1% pme mesh/force 1.106 Step Time 47108000 94216.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52188e+03 2.45978e+04 1.81517e+04 1.62034e+02 3.31231e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56392e+04 -1.77956e+03 -2.59119e+05 6.03376e+02 -1.43910e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53887e+04 -8.85217e+04 1.70435e+06 2.96472e+02 -2.00233e+02 Constr. rmsd 2.94654e-06 DD step 47108999 vol min/aver 0.316 load imb.: force 8.1% pme mesh/force 1.092 Step Time 47109000 94218.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53354e+03 2.38923e+04 1.80378e+04 1.77155e+02 3.39654e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57827e+04 -2.37073e+03 -2.58960e+05 6.34335e+02 -1.44876e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55905e+04 -8.92858e+04 1.70434e+06 2.97552e+02 -1.24017e+02 Constr. rmsd 2.97455e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47109999 vol min/aver 0.304! load imb.: force 10.1% pme mesh/force 1.078 Step Time 47110000 94220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60003e+03 2.43774e+04 1.80210e+04 1.64843e+02 3.49867e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59979e+04 -1.88778e+03 -2.59392e+05 6.48001e+02 -1.43971e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50402e+04 -8.89312e+04 1.70447e+06 2.94607e+02 3.27757e+02 Constr. rmsd 2.85714e-06 DD step 47110999 vol min/aver 0.322 load imb.: force 10.9% pme mesh/force 1.104 Step Time 47111000 94222.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61224e+03 2.44878e+04 1.80150e+04 1.76737e+02 3.38382e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58749e+04 -1.76380e+03 -2.58820e+05 6.21691e+02 -1.43411e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55041e+04 -8.79073e+04 1.70452e+06 2.97090e+02 2.83814e+02 Constr. rmsd 2.99363e-06 DD step 47111999 vol min/aver 0.321 load imb.: force 9.5% pme mesh/force 1.100 Step Time 47112000 94224.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26021e+03 2.42530e+04 1.80827e+04 1.82204e+02 3.48658e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59925e+04 -2.57173e+03 -2.58960e+05 6.39173e+02 -1.44635e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59842e+04 -8.86512e+04 1.70457e+06 2.99660e+02 2.02570e+02 Constr. rmsd 2.98596e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47112999 vol min/aver 0.350! load imb.: force 9.7% pme mesh/force 1.082 Step Time 47113000 94226.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38606e+03 2.42375e+04 1.80129e+04 2.05016e+02 3.37014e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56159e+04 -3.13713e+03 -2.57499e+05 6.05023e+02 -1.44204e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53069e+04 -8.88967e+04 1.70461e+06 2.96034e+02 -1.96136e+02 Constr. rmsd 3.03598e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47113999 vol min/aver 0.327! load imb.: force 10.5% pme mesh/force 1.100 Step Time 47114000 94228.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37380e+03 2.43076e+04 1.78749e+04 2.24112e+02 3.32916e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56979e+04 -1.95712e+03 -2.59013e+05 6.00296e+02 -1.44562e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59101e+04 -8.86518e+04 1.70471e+06 2.99263e+02 1.58913e+02 Constr. rmsd 3.06539e-06 DD step 47114999 vol min/aver 0.324 load imb.: force 12.4% pme mesh/force 1.090 Step Time 47115000 94230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41906e+03 2.40294e+04 1.81180e+04 1.90956e+02 3.39421e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57834e+04 -2.39668e+03 -2.58397e+05 6.32811e+02 -1.44225e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51261e+04 -8.90993e+04 1.70479e+06 2.95067e+02 4.86150e+02 Constr. rmsd 3.05262e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47115999 vol min/aver 0.347! load imb.: force 11.1% pme mesh/force 1.065 Step Time 47116000 94232.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54080e+03 2.45767e+04 1.82333e+04 2.03126e+02 3.50528e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55041e+04 -2.16908e+03 -2.58472e+05 6.34440e+02 -1.43443e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51533e+04 -8.82900e+04 1.70477e+06 2.95212e+02 1.79650e+02 Constr. rmsd 2.97754e-06 DD step 47116999 vol min/aver 0.320 load imb.: force 8.6% pme mesh/force 1.067 Step Time 47117000 94234.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43479e+03 2.41309e+04 1.80466e+04 1.96767e+02 3.39631e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55240e+04 -1.44042e+03 -2.59526e+05 5.64450e+02 -1.44672e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51368e+04 -8.95356e+04 1.70487e+06 2.95124e+02 3.31491e+02 Constr. rmsd 2.87850e-06 DD step 47117999 vol min/aver 0.314 load imb.: force 10.5% pme mesh/force 1.082 Step Time 47118000 94236.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50461e+03 2.41044e+04 1.81926e+04 1.86387e+02 3.40182e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56166e+04 -1.95371e+03 -2.59304e+05 6.10675e+02 -1.44641e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48642e+04 -8.97767e+04 1.70506e+06 2.93665e+02 3.61670e+02 Constr. rmsd 2.96251e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47118999 vol min/aver 0.323! load imb.: force 10.3% pme mesh/force 1.091 Step Time 47119000 94238.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48903e+03 2.45228e+04 1.80522e+04 1.58402e+02 3.50461e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56567e+04 -2.57709e+03 -2.59036e+05 5.81149e+02 -1.44648e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48007e+04 -8.98475e+04 1.70495e+06 2.93325e+02 1.68102e+02 Constr. rmsd 3.08018e-06 DD step 47119999 vol min/aver 0.337 load imb.: force 9.8% pme mesh/force 1.102 Step Time 47120000 94240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51399e+03 2.43413e+04 1.79444e+04 1.81424e+02 3.50936e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59017e+04 -1.90406e+03 -2.59702e+05 6.08474e+02 -1.44606e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45946e+04 -9.00113e+04 1.70512e+06 2.92222e+02 8.27512e+02 Constr. rmsd 2.86816e-06 DD step 47120999 vol min/aver 0.340 load imb.: force 6.8% pme mesh/force 1.095 Step Time 47121000 94242.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43427e+03 2.45988e+04 1.79211e+04 2.01398e+02 3.32380e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56753e+04 -2.21538e+03 -2.58956e+05 5.99472e+02 -1.44418e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46691e+04 -8.97485e+04 1.70503e+06 2.92621e+02 -2.56042e+02 Constr. rmsd 2.95401e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47121999 vol min/aver 0.334! load imb.: force 10.4% pme mesh/force 1.081 Step Time 47122000 94244.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33701e+03 2.41447e+04 1.79243e+04 2.26731e+02 3.39357e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59229e+04 -2.75755e+03 -2.58791e+05 5.89090e+02 -1.45010e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54051e+04 -8.96048e+04 1.70510e+06 2.96560e+02 -2.26152e+01 Constr. rmsd 3.13246e-06 DD step 47122999 vol min/aver 0.330 load imb.: force 11.7% pme mesh/force 1.092 Step Time 47123000 94246.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50831e+03 2.42592e+04 1.80414e+04 1.98496e+02 3.31078e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59186e+04 -2.61060e+03 -2.58764e+05 6.12486e+02 -1.44526e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44991e+04 -9.00267e+04 1.70516e+06 2.91710e+02 3.41157e+01 Constr. rmsd 3.02733e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47123999 vol min/aver 0.352! load imb.: force 9.9% pme mesh/force 1.082 Step Time 47124000 94248.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57028e+03 2.44057e+04 1.80653e+04 2.14693e+02 3.42678e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58507e+04 -2.74841e+03 -2.58984e+05 6.20611e+02 -1.44578e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52742e+04 -8.93040e+04 1.70514e+06 2.95859e+02 -1.83681e+02 Constr. rmsd 3.06582e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47124999 vol min/aver 0.334! load imb.: force 11.6% pme mesh/force 1.070 Step Time 47125000 94250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62805e+03 2.42538e+04 1.81601e+04 2.07838e+02 3.41082e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56665e+04 -3.10480e+03 -2.57911e+05 6.28173e+02 -1.44060e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51523e+04 -8.89079e+04 1.70521e+06 2.95207e+02 -1.28785e+02 Constr. rmsd 3.04634e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47125999 vol min/aver 0.343! load imb.: force 11.3% pme mesh/force 1.058 Step Time 47126000 94252.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44256e+03 2.43219e+04 1.81069e+04 1.72751e+02 3.29752e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55492e+04 -3.40714e+03 -2.57165e+05 6.32781e+02 -1.44049e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49151e+04 -8.91334e+04 1.70525e+06 2.93937e+02 -3.23121e+02 Constr. rmsd 3.05382e-06 DD step 47126999 vol min/aver 0.336 load imb.: force 11.6% pme mesh/force 1.088 Step Time 47127000 94254.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52679e+03 2.41084e+04 1.81413e+04 1.80273e+02 3.51866e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54938e+04 -2.56610e+03 -2.58653e+05 6.28068e+02 -1.44622e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54597e+04 -8.91621e+04 1.70536e+06 2.96852e+02 1.64919e+02 Constr. rmsd 3.09545e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47127999 vol min/aver 0.321! load imb.: force 11.2% pme mesh/force 1.115 Step Time 47128000 94256.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55635e+03 2.44924e+04 1.80660e+04 1.83219e+02 3.47491e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57242e+04 -2.80987e+03 -2.57808e+05 6.20520e+02 -1.43501e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55079e+04 -8.79926e+04 1.70522e+06 2.97110e+02 -1.85721e+02 Constr. rmsd 3.03751e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47128999 vol min/aver 0.311! load imb.: force 11.1% pme mesh/force 1.104 Step Time 47129000 94258.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64322e+03 2.47624e+04 1.81915e+04 1.91484e+02 3.42134e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55200e+04 -2.35669e+03 -2.58211e+05 5.82264e+02 -1.43256e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59074e+04 -8.73486e+04 1.70521e+06 2.99248e+02 -3.90296e+02 Constr. rmsd 3.10831e-06 DD step 47129999 vol min/aver 0.318 load imb.: force 12.1% pme mesh/force 1.098 Step Time 47130000 94260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54973e+03 2.41178e+04 1.80083e+04 1.93944e+02 3.42632e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57885e+04 -2.29100e+03 -2.59106e+05 6.46377e+02 -1.44666e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53447e+04 -8.93216e+04 1.70528e+06 2.96237e+02 5.05190e+01 Constr. rmsd 3.10810e-06 DD step 47130999 vol min/aver 0.299 load imb.: force 13.6% pme mesh/force 1.071 Step Time 47131000 94262.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54091e+03 2.42931e+04 1.79550e+04 2.12593e+02 3.41250e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58256e+04 -2.78618e+03 -2.58789e+05 6.45502e+02 -1.44690e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47151e+04 -8.99748e+04 1.70538e+06 2.92867e+02 -1.52844e+02 Constr. rmsd 2.98399e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47131999 vol min/aver 0.319! load imb.: force 12.5% pme mesh/force 1.069 Step Time 47132000 94264.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44593e+03 2.41297e+04 1.78621e+04 1.74561e+02 3.42557e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57032e+04 -2.00200e+03 -2.59317e+05 6.40630e+02 -1.44937e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53482e+04 -8.95886e+04 1.70558e+06 2.96255e+02 -1.91778e+02 Constr. rmsd 2.91215e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47132999 vol min/aver 0.347! load imb.: force 8.9% pme mesh/force 1.100 Step Time 47133000 94266.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55509e+03 2.39249e+04 1.81140e+04 2.37102e+02 3.53255e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60573e+04 -2.44461e+03 -2.59031e+05 6.47723e+02 -1.44407e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47994e+04 -8.96075e+04 1.70559e+06 2.93318e+02 2.57649e+02 Constr. rmsd 2.90081e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47133999 vol min/aver 0.333! load imb.: force 14.0% pme mesh/force 1.117 Step Time 47134000 94268.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44208e+03 2.43120e+04 1.81340e+04 2.10449e+02 3.32645e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56911e+04 -2.91315e+03 -2.58517e+05 6.22654e+02 -1.44692e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49054e+04 -8.97864e+04 1.70559e+06 2.93885e+02 -2.82355e+01 Constr. rmsd 2.98540e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47134999 vol min/aver 0.360! load imb.: force 9.4% pme mesh/force 1.076 Step Time 47135000 94270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47933e+03 2.41516e+04 1.82704e+04 1.52800e+02 3.37513e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58062e+04 -1.79847e+03 -2.59934e+05 6.11683e+02 -1.44885e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56981e+04 -8.91874e+04 1.70553e+06 2.98128e+02 -7.65469e+01 Constr. rmsd 2.95758e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47135999 vol min/aver 0.344! load imb.: force 9.5% pme mesh/force 1.061 Step Time 47136000 94272.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57676e+03 2.45364e+04 1.80926e+04 1.93397e+02 3.42394e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59164e+04 -2.43893e+03 -2.58261e+05 5.84429e+02 -1.43376e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56790e+04 -8.76969e+04 1.70548e+06 2.98026e+02 6.69809e+01 Constr. rmsd 3.16942e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47136999 vol min/aver 0.354! load imb.: force 10.8% pme mesh/force 1.058 Step Time 47137000 94274.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57284e+03 2.50626e+04 1.80946e+04 1.96601e+02 3.37135e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57909e+04 -2.66966e+03 -2.58176e+05 5.85122e+02 -1.43171e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51397e+04 -8.80317e+04 1.70556e+06 2.95139e+02 7.58830e+01 Constr. rmsd 2.93758e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47137999 vol min/aver 0.348! load imb.: force 10.9% pme mesh/force 1.061 Step Time 47138000 94276.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40550e+03 2.42974e+04 1.80659e+04 1.71597e+02 3.50700e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58331e+04 -2.31062e+03 -2.58550e+05 6.01519e+02 -1.43978e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51390e+04 -8.88393e+04 1.70566e+06 2.95136e+02 2.42170e+02 Constr. rmsd 2.98352e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47138999 vol min/aver 0.317! load imb.: force 10.2% pme mesh/force 1.065 Step Time 47139000 94278.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45660e+03 2.41854e+04 1.80093e+04 1.99206e+02 3.49867e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57754e+04 -2.45226e+03 -2.58681e+05 6.48597e+02 -1.44360e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53549e+04 -8.90055e+04 1.70560e+06 2.96291e+02 1.85282e+01 Constr. rmsd 3.14371e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47139999 vol min/aver 0.317! load imb.: force 11.4% pme mesh/force 1.103 Step Time 47140000 94280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35659e+03 2.45107e+04 1.80684e+04 2.13997e+02 3.45211e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58823e+04 -2.19887e+03 -2.59283e+05 6.41277e+02 -1.44357e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51926e+04 -8.91642e+04 1.70565e+06 2.95423e+02 -1.79222e+02 Constr. rmsd 2.98017e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47140999 vol min/aver 0.308! load imb.: force 14.7% pme mesh/force 1.090 Step Time 47141000 94282.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45436e+03 2.40813e+04 1.80411e+04 2.02302e+02 3.34790e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58775e+04 -2.66719e+03 -2.58537e+05 6.61517e+02 -1.44538e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46935e+04 -8.98445e+04 1.70578e+06 2.92751e+02 -1.69331e+02 Constr. rmsd 2.92336e-06 DD step 47141999 vol min/aver 0.339 load imb.: force 10.8% pme mesh/force 1.058 Step Time 47142000 94284.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45710e+03 2.40163e+04 1.79793e+04 1.77452e+02 3.44706e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57311e+04 -2.79003e+03 -2.58320e+05 6.19478e+02 -1.44682e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52833e+04 -8.93990e+04 1.70574e+06 2.95908e+02 -8.02324e+01 Constr. rmsd 3.08238e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47142999 vol min/aver 0.333! load imb.: force 10.7% pme mesh/force 1.062 Step Time 47143000 94286.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43944e+03 2.43568e+04 1.79553e+04 1.98397e+02 3.45879e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59174e+04 -2.82269e+03 -2.58015e+05 5.91473e+02 -1.43920e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53809e+04 -8.85395e+04 1.70575e+06 2.96431e+02 -2.32566e+02 Constr. rmsd 3.01600e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47143999 vol min/aver 0.325! load imb.: force 10.5% pme mesh/force 1.093 Step Time 47144000 94288.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47492e+03 2.40570e+04 1.80402e+04 1.91093e+02 3.49384e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59132e+04 -2.61593e+03 -2.58656e+05 6.21173e+02 -1.44481e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47962e+04 -8.96844e+04 1.70589e+06 2.93301e+02 3.85287e+02 Constr. rmsd 3.01641e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47144999 vol min/aver 0.347! load imb.: force 9.4% pme mesh/force 1.091 Step Time 47145000 94290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53462e+03 2.40898e+04 1.78246e+04 2.10668e+02 3.37729e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57716e+04 -2.27291e+03 -2.58987e+05 5.84769e+02 -1.44867e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44047e+04 -9.04622e+04 1.70593e+06 2.91205e+02 -3.90171e+02 Constr. rmsd 3.03633e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47145999 vol min/aver 0.344! load imb.: force 14.0% pme mesh/force 1.089 Step Time 47146000 94292.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44087e+03 2.42220e+04 1.79087e+04 1.66894e+02 3.48728e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58415e+04 -2.90351e+03 -2.58511e+05 5.90389e+02 -1.44757e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54119e+04 -8.93451e+04 1.70584e+06 2.96596e+02 5.04223e+01 Constr. rmsd 3.02636e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47146999 vol min/aver 0.330! load imb.: force 13.5% pme mesh/force 1.065 Step Time 47147000 94294.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50265e+03 2.41936e+04 1.79954e+04 1.90804e+02 3.36111e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57904e+04 -2.27711e+03 -2.58963e+05 5.91695e+02 -1.44615e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55344e+04 -8.90802e+04 1.70592e+06 2.97252e+02 1.69016e+02 Constr. rmsd 3.13242e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47147999 vol min/aver 0.340! load imb.: force 14.7% pme mesh/force 1.048 Step Time 47148000 94296.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45019e+03 2.43634e+04 1.80569e+04 1.99824e+02 3.62719e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59073e+04 -2.15490e+03 -2.59718e+05 6.14998e+02 -1.44653e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50343e+04 -8.96189e+04 1.70617e+06 2.94575e+02 1.94583e+02 Constr. rmsd 2.91192e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 47148999 vol min/aver 0.330! load imb.: force 9.7% pme mesh/force 1.098 Step Time 47149000 94298.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51046e+03 2.41173e+04 1.80164e+04 1.88020e+02 3.49408e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58428e+04 -2.93437e+03 -2.57746e+05 6.31082e+02 -1.43880e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48769e+04 -8.90034e+04 1.70614e+06 2.93732e+02 -1.04368e+01 Constr. rmsd 3.05585e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47149999 vol min/aver 0.333! load imb.: force 12.7% pme mesh/force 1.056 Step Time 47150000 94300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42920e+03 2.44685e+04 1.78580e+04 1.76853e+02 3.41698e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59493e+04 -1.90501e+03 -2.59182e+05 6.28013e+02 -1.44160e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53040e+04 -8.88564e+04 1.70619e+06 2.96019e+02 1.54102e+02 Constr. rmsd 2.88847e-06 DD step 47150999 vol min/aver 0.341 load imb.: force 7.8% pme mesh/force 1.094 Step Time 47151000 94302.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63739e+03 2.46569e+04 1.80395e+04 1.83329e+02 3.40358e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59228e+04 -2.14601e+03 -2.59286e+05 6.58686e+02 -1.43930e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56291e+04 -8.83006e+04 1.70605e+06 2.97759e+02 -9.82039e+01 Constr. rmsd 2.87017e-06 DD step 47151999 vol min/aver 0.340 load imb.: force 9.9% pme mesh/force 1.061 Step Time 47152000 94304.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64563e+03 2.43926e+04 1.81725e+04 1.82022e+02 3.55406e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58517e+04 -1.99577e+03 -2.59088e+05 5.97888e+02 -1.43688e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51917e+04 -8.84962e+04 1.70622e+06 2.95417e+02 3.06369e+01 Constr. rmsd 3.12290e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47152999 vol min/aver 0.324! load imb.: force 8.7% pme mesh/force 1.112 Step Time 47153000 94306.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45772e+03 2.42913e+04 1.79028e+04 1.80511e+02 3.33106e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59235e+04 -2.79907e+03 -2.58542e+05 6.29882e+02 -1.44625e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50268e+04 -8.95977e+04 1.70624e+06 2.94535e+02 -1.67180e+02 Constr. rmsd 2.95486e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47153999 vol min/aver 0.332! load imb.: force 10.9% pme mesh/force 1.063 Step Time 47154000 94308.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44239e+03 2.39253e+04 1.81226e+04 1.84772e+02 3.49905e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58214e+04 -2.34665e+03 -2.59257e+05 5.71619e+02 -1.45037e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44356e+04 -9.06011e+04 1.70642e+06 2.91370e+02 8.87405e+01 Constr. rmsd 3.02474e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47154999 vol min/aver 0.357! load imb.: force 7.3% pme mesh/force 1.085 Step Time 47155000 94310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45777e+03 2.41719e+04 1.79783e+04 1.63266e+02 3.43329e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59041e+04 -1.89877e+03 -2.60036e+05 5.78539e+02 -1.45248e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47747e+04 -9.04729e+04 1.70666e+06 2.93185e+02 -7.07275e+01 Constr. rmsd 3.03534e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47155999 vol min/aver 0.359! load imb.: force 13.8% pme mesh/force 1.081 Step Time 47156000 94312.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45571e+03 2.41080e+04 1.79301e+04 1.86515e+02 3.44384e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59380e+04 -1.98645e+03 -2.60065e+05 6.39038e+02 -1.45350e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46755e+04 -9.06747e+04 1.70661e+06 2.92655e+02 2.87381e+02 Constr. rmsd 2.91424e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47156999 vol min/aver 0.355! load imb.: force 10.8% pme mesh/force 1.080 Step Time 47157000 94314.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40390e+03 2.43074e+04 1.78469e+04 1.86080e+02 3.43356e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60312e+04 -2.73728e+03 -2.59070e+05 6.04741e+02 -1.44994e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45465e+04 -9.04470e+04 1.70680e+06 2.91964e+02 2.71278e+02 Constr. rmsd 2.92804e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47157999 vol min/aver 0.357! load imb.: force 11.3% pme mesh/force 1.119 Step Time 47158000 94316.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48147e+03 2.40734e+04 1.76164e+04 1.80011e+02 3.39184e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61400e+04 -2.34905e+03 -2.59547e+05 6.32047e+02 -1.45381e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53520e+04 -9.00288e+04 1.70664e+06 2.96275e+02 2.03746e+02 Constr. rmsd 2.95812e-06 DD step 47158999 vol min/aver 0.345 load imb.: force 8.8% pme mesh/force 1.053 Step Time 47159000 94318.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39645e+03 2.42822e+04 1.79591e+04 1.82130e+02 3.35975e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57056e+04 -2.34907e+03 -2.58855e+05 5.99217e+02 -1.44719e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44438e+04 -9.02756e+04 1.70655e+06 2.91415e+02 -2.31267e+02 Constr. rmsd 3.14143e-06 DD step 47159999 vol min/aver 0.352 load imb.: force 8.5% pme mesh/force 1.138 Step Time 47160000 94320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46519e+03 2.42871e+04 1.79139e+04 2.06715e+02 3.40920e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59569e+04 -2.11266e+03 -2.59417e+05 6.36399e+02 -1.44654e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49983e+04 -8.96558e+04 1.70650e+06 2.94383e+02 -3.64156e+02 Constr. rmsd 3.11989e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47160999 vol min/aver 0.319! load imb.: force 15.9% pme mesh/force 1.014 Step Time 47161000 94322.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48420e+03 2.45830e+04 1.78774e+04 1.93482e+02 3.34165e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57985e+04 -2.07730e+03 -2.59230e+05 6.37549e+02 -1.44391e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50472e+04 -8.93440e+04 1.70663e+06 2.94644e+02 -2.42065e+02 Constr. rmsd 2.97819e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47161999 vol min/aver 0.356! load imb.: force 10.8% pme mesh/force 1.104 Step Time 47162000 94324.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.18485e+03 2.44628e+04 1.78902e+04 1.85938e+02 3.39247e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59034e+04 -2.45460e+03 -2.58726e+05 6.41866e+02 -1.44519e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47797e+04 -8.97389e+04 1.70661e+06 2.93212e+02 -9.88937e+01 Constr. rmsd 2.93902e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47162999 vol min/aver 0.345! load imb.: force 19.6% pme mesh/force 1.024 Step Time 47163000 94326.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56983e+03 2.41994e+04 1.81278e+04 1.85362e+02 3.38332e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56971e+04 -1.24708e+03 -2.60160e+05 5.94361e+02 -1.44650e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44261e+04 -9.02237e+04 1.70658e+06 2.91320e+02 3.71212e+02 Constr. rmsd 2.93454e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47163999 vol min/aver 0.354! load imb.: force 11.7% pme mesh/force 1.086 Step Time 47164000 94328.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32483e+03 2.46135e+04 1.79856e+04 1.77644e+02 3.52558e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56552e+04 -2.15122e+03 -2.59052e+05 6.12125e+02 -1.44309e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50882e+04 -8.92208e+04 1.70678e+06 2.94864e+02 3.12459e+02 Constr. rmsd 3.07136e-06 DD step 47164999 vol min/aver 0.347 load imb.: force 10.4% pme mesh/force 1.104 Step Time 47165000 94330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53740e+03 2.44238e+04 1.78070e+04 1.41952e+02 3.44231e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57733e+04 -2.77164e+03 -2.57564e+05 6.25221e+02 -1.43584e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50404e+04 -8.85439e+04 1.70660e+06 2.94608e+02 -7.90734e+01 Constr. rmsd 3.22105e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47165999 vol min/aver 0.353! load imb.: force 10.8% pme mesh/force 1.104 Step Time 47166000 94332.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66216e+03 2.43992e+04 1.79825e+04 1.84212e+02 3.39653e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58206e+04 -2.29609e+03 -2.58165e+05 5.97402e+02 -1.43419e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48878e+04 -8.85309e+04 1.70664e+06 2.93791e+02 6.01236e+01 Constr. rmsd 2.94088e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47166999 vol min/aver 0.351! load imb.: force 9.3% pme mesh/force 1.123 Step Time 47167000 94334.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60091e+03 2.42032e+04 1.78344e+04 1.60286e+02 3.43274e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57205e+04 -2.90450e+03 -2.58280e+05 6.50505e+02 -1.44582e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53534e+04 -8.92283e+04 1.70662e+06 2.96283e+02 -4.95372e+02 Constr. rmsd 2.96541e-06 DD step 47167999 vol min/aver 0.341 load imb.: force 8.6% pme mesh/force 1.084 Step Time 47168000 94336.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40746e+03 2.43215e+04 1.82171e+04 1.99361e+02 3.45622e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56605e+04 -1.94711e+03 -2.58500e+05 6.30382e+02 -1.43555e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53507e+04 -8.82042e+04 1.70675e+06 2.96269e+02 1.48702e+02 Constr. rmsd 2.96918e-06 DD step 47168999 vol min/aver 0.330 load imb.: force 7.9% pme mesh/force 1.115 Step Time 47169000 94338.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57964e+03 2.42355e+04 1.79555e+04 1.94241e+02 3.50653e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59962e+04 -2.02346e+03 -2.59022e+05 5.93017e+02 -1.43985e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57487e+04 -8.82365e+04 1.70687e+06 2.98399e+02 6.16271e+01 Constr. rmsd 2.90274e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47169999 vol min/aver 0.344! load imb.: force 14.2% pme mesh/force 1.047 Step Time 47170000 94340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39552e+03 2.43168e+04 1.78471e+04 1.72351e+02 3.33706e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56017e+04 -3.09406e+03 -2.58036e+05 6.15000e+02 -1.44844e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56284e+04 -8.92157e+04 1.70698e+06 2.97755e+02 -6.72016e+01 Constr. rmsd 3.01680e-06 DD step 47170999 vol min/aver 0.350 load imb.: force 12.4% pme mesh/force 1.059 Step Time 47171000 94342.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41009e+03 2.43653e+04 1.80723e+04 1.95200e+02 3.47886e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57052e+04 -2.67187e+03 -2.58485e+05 6.10894e+02 -1.44319e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54211e+04 -8.88974e+04 1.70704e+06 2.96646e+02 7.14390e+01 Constr. rmsd 2.99815e-06 DD step 47171999 vol min/aver 0.359 load imb.: force 9.0% pme mesh/force 1.058 Step Time 47172000 94344.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41601e+03 2.39553e+04 1.78503e+04 1.90773e+02 3.47562e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56519e+04 -2.08081e+03 -2.58872e+05 6.43977e+02 -1.44769e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53941e+04 -8.93751e+04 1.70710e+06 2.96501e+02 -1.70626e+00 Constr. rmsd 3.12394e-06 DD step 47172999 vol min/aver 0.344 load imb.: force 11.6% pme mesh/force 1.103 Step Time 47173000 94346.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48061e+03 2.40425e+04 1.80133e+04 2.11316e+02 3.40925e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54765e+04 -3.00466e+03 -2.58418e+05 5.98146e+02 -1.45192e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51870e+04 -9.00046e+04 1.70718e+06 2.95392e+02 -6.11145e+01 Constr. rmsd 2.98855e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47173999 vol min/aver 0.306! load imb.: force 15.0% pme mesh/force 1.022 Step Time 47174000 94348.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53882e+03 2.44942e+04 1.78384e+04 1.84625e+02 3.40349e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58105e+04 -2.41006e+03 -2.58893e+05 5.91984e+02 -1.44441e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53662e+04 -8.90753e+04 1.70719e+06 2.96351e+02 -5.43953e+01 Constr. rmsd 2.98727e-06 DD step 47174999 vol min/aver 0.328 load imb.: force 11.5% pme mesh/force 1.090 Step Time 47175000 94350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41950e+03 2.42765e+04 1.79117e+04 1.82483e+02 3.33359e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58204e+04 -1.94765e+03 -2.59564e+05 6.09220e+02 -1.44958e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55710e+04 -8.93870e+04 1.70732e+06 2.97448e+02 1.36021e+02 Constr. rmsd 3.11817e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47175999 vol min/aver 0.338! load imb.: force 10.8% pme mesh/force 1.085 Step Time 47176000 94352.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60711e+03 2.42073e+04 1.80913e+04 1.45046e+02 3.46153e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57046e+04 -2.25210e+03 -2.58611e+05 6.33505e+02 -1.44013e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51159e+04 -8.88967e+04 1.70736e+06 2.95012e+02 -4.51158e+01 Constr. rmsd 3.06311e-06 DD step 47176999 vol min/aver 0.338 load imb.: force 11.0% pme mesh/force 1.039 Step Time 47177000 94354.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50629e+03 2.46128e+04 1.79684e+04 1.82611e+02 3.42531e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57473e+04 -2.88543e+03 -2.58783e+05 6.44874e+02 -1.44580e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58637e+04 -8.87166e+04 1.70733e+06 2.99015e+02 -5.26380e+01 Constr. rmsd 2.89576e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47177999 vol min/aver 0.359! load imb.: force 12.8% pme mesh/force 1.075 Step Time 47178000 94356.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49770e+03 2.40959e+04 1.79673e+04 1.70935e+02 3.54292e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61098e+04 -1.71116e+03 -2.59857e+05 6.36131e+02 -1.44547e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53516e+04 -8.91955e+04 1.70733e+06 2.96273e+02 5.94120e+02 Constr. rmsd 3.00425e-06 DD step 47178999 vol min/aver 0.349 load imb.: force 10.9% pme mesh/force 1.058 Step Time 47179000 94358.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57946e+03 2.39680e+04 1.82106e+04 1.60906e+02 3.37490e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59232e+04 -2.27759e+03 -2.59107e+05 5.95725e+02 -1.44572e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55447e+04 -8.90270e+04 1.70744e+06 2.97307e+02 3.08063e+02 Constr. rmsd 3.09866e-06 DD step 47179999 vol min/aver 0.350 load imb.: force 10.3% pme mesh/force 1.083 Step Time 47180000 94360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42404e+03 2.46245e+04 1.81069e+04 1.69824e+02 3.53186e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60564e+04 -2.68806e+03 -2.58723e+05 6.15654e+02 -1.43882e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57600e+04 -8.81222e+04 1.70743e+06 2.98459e+02 7.98404e+01 Constr. rmsd 3.03837e-06 DD step 47180999 vol min/aver 0.339 load imb.: force 12.0% pme mesh/force 1.029 Step Time 47181000 94362.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40845e+03 2.43842e+04 1.80694e+04 1.83938e+02 3.52140e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60332e+04 -2.61326e+03 -2.58967e+05 6.22279e+02 -1.44357e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45580e+04 -8.97995e+04 1.70736e+06 2.92026e+02 -8.20156e+01 Constr. rmsd 2.92374e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47181999 vol min/aver 0.338! load imb.: force 13.3% pme mesh/force 1.095 Step Time 47182000 94364.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52379e+03 2.40572e+04 1.80830e+04 1.61202e+02 3.51999e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60964e+04 -2.50905e+03 -2.59398e+05 6.28010e+02 -1.44837e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53640e+04 -8.94732e+04 1.70741e+06 2.96340e+02 -3.13553e+01 Constr. rmsd 3.06624e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47182999 vol min/aver 0.338! load imb.: force 14.7% pme mesh/force 1.060 Step Time 47183000 94366.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57207e+03 2.37889e+04 1.80111e+04 1.78500e+02 3.48009e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62037e+04 -2.73667e+03 -2.58824e+05 6.12773e+02 -1.44713e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49798e+04 -8.97337e+04 1.70751e+06 2.94283e+02 -3.70448e+02 Constr. rmsd 3.06291e-06 DD step 47183999 vol min/aver 0.328 load imb.: force 12.4% pme mesh/force 1.057 Step Time 47184000 94368.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44063e+03 2.39582e+04 1.79653e+04 1.80996e+02 3.53826e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61228e+04 -2.44036e+03 -2.59190e+05 6.25591e+02 -1.44799e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52077e+04 -8.95909e+04 1.70746e+06 2.95503e+02 3.63009e+01 Constr. rmsd 2.94562e-06 DD step 47184999 vol min/aver 0.328 load imb.: force 9.8% pme mesh/force 1.096 Step Time 47185000 94370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56951e+03 2.43455e+04 1.79653e+04 2.22126e+02 3.46143e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62615e+04 -2.44695e+03 -2.59411e+05 6.04810e+02 -1.44428e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46580e+04 -8.97701e+04 1.70750e+06 2.92561e+02 8.22533e+00 Constr. rmsd 3.01433e-06 DD step 47185999 vol min/aver 0.320 load imb.: force 10.3% pme mesh/force 1.075 Step Time 47186000 94372.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56891e+03 2.45609e+04 1.77786e+04 2.06267e+02 3.47248e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60758e+04 -2.88809e+03 -2.58889e+05 6.28103e+02 -1.44486e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52626e+04 -8.92239e+04 1.70752e+06 2.95797e+02 -1.80649e+02 Constr. rmsd 2.87238e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47186999 vol min/aver 0.326! load imb.: force 11.1% pme mesh/force 1.097 Step Time 47187000 94374.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48780e+03 2.40890e+04 1.79674e+04 1.83946e+02 3.50548e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60404e+04 -2.59138e+03 -2.58941e+05 6.41745e+02 -1.44616e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52712e+04 -8.93449e+04 1.70746e+06 2.95843e+02 -2.88365e+02 Constr. rmsd 2.93516e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47187999 vol min/aver 0.327! load imb.: force 12.0% pme mesh/force 1.040 Step Time 47188000 94376.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46268e+03 2.38423e+04 1.80934e+04 1.89539e+02 3.45246e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59904e+04 -2.73043e+03 -2.58816e+05 6.31066e+02 -1.44885e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58790e+04 -8.90055e+04 1.70763e+06 2.99096e+02 -1.57086e+02 Constr. rmsd 2.96860e-06 DD step 47188999 vol min/aver 0.333 load imb.: force 12.4% pme mesh/force 1.043 Step Time 47189000 94378.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23578e+03 2.44598e+04 1.78004e+04 1.79887e+02 3.39014e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61423e+04 -2.47577e+03 -2.58971e+05 6.19311e+02 -1.44619e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47623e+04 -8.98568e+04 1.70766e+06 2.93120e+02 -2.44669e+02 Constr. rmsd 2.89808e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47189999 vol min/aver 0.350! load imb.: force 9.3% pme mesh/force 1.069 Step Time 47190000 94380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56706e+03 2.38571e+04 1.79440e+04 2.03586e+02 3.55435e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61184e+04 -2.82953e+03 -2.58634e+05 6.23462e+02 -1.44596e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53439e+04 -8.92522e+04 1.70748e+06 2.96232e+02 -3.93932e+02 Constr. rmsd 2.98320e-06 DD step 47190999 vol min/aver 0.333 load imb.: force 12.9% pme mesh/force 1.090 Step Time 47191000 94382.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42385e+03 2.48116e+04 1.79280e+04 1.96066e+02 3.37079e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61466e+04 -2.57523e+03 -2.58394e+05 6.40412e+02 -1.43452e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55296e+04 -8.79223e+04 1.70759e+06 2.97226e+02 -1.10097e+02 Constr. rmsd 3.03353e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47191999 vol min/aver 0.344! load imb.: force 13.0% pme mesh/force 1.094 Step Time 47192000 94384.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45952e+03 2.47761e+04 1.79772e+04 1.67618e+02 3.44165e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60361e+04 -3.29666e+03 -2.58166e+05 6.26581e+02 -1.43978e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52877e+04 -8.86901e+04 1.70775e+06 2.95931e+02 -6.73683e+02 Constr. rmsd 3.11721e-06 DD step 47192999 vol min/aver 0.314 load imb.: force 17.4% pme mesh/force 1.076 Step Time 47193000 94386.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72621e+03 2.40385e+04 1.82062e+04 1.49919e+02 3.45002e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59019e+04 -2.84588e+03 -2.57710e+05 6.35641e+02 -1.43447e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52707e+04 -8.81765e+04 1.70773e+06 2.95841e+02 -3.39852e+02 Constr. rmsd 3.03033e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47193999 vol min/aver 0.317! load imb.: force 8.8% pme mesh/force 1.083 Step Time 47194000 94388.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72506e+03 2.42096e+04 1.80751e+04 1.68234e+02 3.40896e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60450e+04 -3.20016e+03 -2.58195e+05 6.13774e+02 -1.44150e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55300e+04 -8.86195e+04 1.70772e+06 2.97229e+02 -5.70252e+02 Constr. rmsd 2.96525e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47194999 vol min/aver 0.325! load imb.: force 10.6% pme mesh/force 1.074 Step Time 47195000 94390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61451e+03 2.42838e+04 1.79667e+04 1.77105e+02 3.27352e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56922e+04 -2.97223e+03 -2.57670e+05 6.22361e+02 -1.44012e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52223e+04 -8.87901e+04 1.70775e+06 2.95582e+02 -1.58007e+02 Constr. rmsd 3.05255e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47195999 vol min/aver 0.322! load imb.: force 10.5% pme mesh/force 1.068 Step Time 47196000 94392.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53687e+03 2.46770e+04 1.79011e+04 1.84842e+02 3.36059e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60464e+04 -1.47315e+03 -2.59339e+05 6.09021e+02 -1.43496e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53528e+04 -8.81432e+04 1.70785e+06 2.96280e+02 -3.21770e+01 Constr. rmsd 3.10845e-06 DD step 47196999 vol min/aver 0.322 load imb.: force 13.0% pme mesh/force 1.091 Step Time 47197000 94394.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56294e+03 2.41233e+04 1.78344e+04 1.76938e+02 3.38767e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59858e+04 -2.85408e+03 -2.57874e+05 6.36040e+02 -1.44021e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55356e+04 -8.84850e+04 1.70779e+06 2.97258e+02 -3.45070e+02 Constr. rmsd 3.01903e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47197999 vol min/aver 0.324! load imb.: force 12.6% pme mesh/force 1.109 Step Time 47198000 94396.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54243e+03 2.43510e+04 1.78038e+04 2.26132e+02 3.36507e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59685e+04 -2.71571e+03 -2.57877e+05 6.37964e+02 -1.43698e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60096e+04 -8.76885e+04 1.70780e+06 2.99795e+02 -3.29885e+02 Constr. rmsd 3.11902e-06 DD step 47198999 vol min/aver 0.332 load imb.: force 8.6% pme mesh/force 1.041 Step Time 47199000 94398.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53133e+03 2.44037e+04 1.77760e+04 1.83032e+02 3.50216e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60851e+04 -2.69208e+03 -2.58203e+05 6.30546e+02 -1.43783e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59328e+04 -8.78502e+04 1.70793e+06 2.99385e+02 2.27193e+02 Constr. rmsd 2.97002e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47199999 vol min/aver 0.338! load imb.: force 13.9% pme mesh/force 1.072 Step Time 47200000 94400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.74074e+03 2.44612e+04 1.79352e+04 1.78613e+02 3.56832e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61633e+04 -2.30619e+03 -2.58717e+05 6.03228e+02 -1.43372e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57395e+04 -8.76327e+04 1.70814e+06 2.98350e+02 -9.18959e+01 Constr. rmsd 3.02930e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47200999 vol min/aver 0.344! load imb.: force 8.8% pme mesh/force 1.054 Step Time 47201000 94402.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41863e+03 2.42754e+04 1.80192e+04 1.81688e+02 3.42735e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60249e+04 -1.95459e+03 -2.59281e+05 6.51773e+02 -1.44236e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47660e+04 -8.94701e+04 1.70809e+06 2.93139e+02 -1.67775e+02 Constr. rmsd 2.95629e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47201999 vol min/aver 0.335! load imb.: force 12.2% pme mesh/force 1.036 Step Time 47202000 94404.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58878e+03 2.42466e+04 1.80467e+04 2.12747e+02 3.48539e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59065e+04 -2.84997e+03 -2.58629e+05 6.00751e+02 -1.44391e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49041e+04 -8.94868e+04 1.70817e+06 2.93878e+02 -2.98639e+02 Constr. rmsd 3.08772e-06 DD step 47202999 vol min/aver 0.327 load imb.: force 9.5% pme mesh/force 1.096 Step Time 47203000 94406.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49705e+03 2.42846e+04 1.78929e+04 1.97515e+02 3.42581e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57949e+04 -2.91213e+03 -2.58405e+05 6.22681e+02 -1.44602e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56376e+04 -8.89641e+04 1.70815e+06 2.97804e+02 -1.91036e+01 Constr. rmsd 3.16152e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47203999 vol min/aver 0.317! load imb.: force 10.6% pme mesh/force 1.089 Step Time 47204000 94408.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42994e+03 2.38885e+04 1.80461e+04 1.96440e+02 3.48003e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58673e+04 -2.61163e+03 -2.59133e+05 5.89569e+02 -1.45247e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52269e+04 -9.00202e+04 1.70821e+06 2.95606e+02 2.08738e+02 Constr. rmsd 2.98155e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47204999 vol min/aver 0.332! load imb.: force 9.9% pme mesh/force 1.098 Step Time 47205000 94410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42010e+03 2.42331e+04 1.79787e+04 1.82175e+02 3.39385e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58925e+04 -3.50847e+03 -2.58242e+05 6.05147e+02 -1.45045e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46505e+04 -9.03943e+04 1.70825e+06 2.92521e+02 -4.39613e+02 Constr. rmsd 2.94620e-06 DD step 47205999 vol min/aver 0.329 load imb.: force 10.8% pme mesh/force 1.096 Step Time 47206000 94412.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40789e+03 2.43619e+04 1.79931e+04 1.81787e+02 3.38898e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57875e+04 -2.72177e+03 -2.59163e+05 5.99513e+02 -1.45164e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53275e+04 -8.98362e+04 1.70842e+06 2.96145e+02 -1.34334e+02 Constr. rmsd 2.90475e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47206999 vol min/aver 0.332! load imb.: force 15.3% pme mesh/force 1.085 Step Time 47207000 94414.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64115e+03 2.43070e+04 1.79999e+04 1.95555e+02 3.52943e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58801e+04 -2.27009e+03 -2.58646e+05 5.84866e+02 -1.43778e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44542e+04 -8.93240e+04 1.70832e+06 2.91470e+02 9.71231e+01 Constr. rmsd 3.11865e-06 DD step 47207999 vol min/aver 0.338 load imb.: force 10.8% pme mesh/force 1.090 Step Time 47208000 94416.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49831e+03 2.45825e+04 1.80876e+04 1.86593e+02 3.48581e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57043e+04 -2.47578e+03 -2.58623e+05 5.85073e+02 -1.43969e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51692e+04 -8.87999e+04 1.70822e+06 2.95297e+02 -2.59127e+01 Constr. rmsd 3.05369e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47208999 vol min/aver 0.342! load imb.: force 9.3% pme mesh/force 1.112 Step Time 47209000 94418.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46084e+03 2.44438e+04 1.80213e+04 1.60425e+02 3.42969e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58582e+04 -2.49471e+03 -2.58861e+05 6.01319e+02 -1.44380e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48627e+04 -8.95172e+04 1.70829e+06 2.93657e+02 -2.23999e+02 Constr. rmsd 2.95745e-06 DD step 47209999 vol min/aver 0.344 load imb.: force 9.8% pme mesh/force 1.087 Step Time 47210000 94420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50626e+03 2.42348e+04 1.79627e+04 1.46294e+02 3.50366e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59478e+04 -2.58145e+03 -2.59401e+05 6.16915e+02 -1.45064e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47230e+04 -9.03414e+04 1.70848e+06 2.92909e+02 -9.97802e+01 Constr. rmsd 3.07102e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47210999 vol min/aver 0.348! load imb.: force 10.2% pme mesh/force 1.087 Step Time 47211000 94422.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39238e+03 2.46130e+04 1.78961e+04 1.89515e+02 3.35445e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60373e+04 -2.01431e+03 -2.59446e+05 5.59665e+02 -1.44418e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49641e+04 -8.94534e+04 1.70849e+06 2.94200e+02 2.44875e+02 Constr. rmsd 2.98059e-06 DD step 47211999 vol min/aver 0.346 load imb.: force 12.9% pme mesh/force 1.072 Step Time 47212000 94424.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46306e+03 2.44052e+04 1.81395e+04 1.79776e+02 3.51520e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61943e+04 -2.64943e+03 -2.58772e+05 6.36463e+02 -1.43888e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51269e+04 -8.87609e+04 1.70834e+06 2.95071e+02 3.37573e+02 Constr. rmsd 3.03261e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47212999 vol min/aver 0.353! load imb.: force 10.7% pme mesh/force 1.127 Step Time 47213000 94426.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38356e+03 2.46146e+04 1.80266e+04 1.55609e+02 3.45712e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59211e+04 -2.59618e+03 -2.58795e+05 6.21452e+02 -1.44211e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58785e+04 -8.83329e+04 1.70834e+06 2.99094e+02 2.48922e+02 Constr. rmsd 2.82664e-06 DD step 47213999 vol min/aver 0.319 load imb.: force 10.9% pme mesh/force 1.093 Step Time 47214000 94428.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48993e+03 2.35543e+04 1.81985e+04 1.82359e+02 3.51010e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60812e+04 -2.59655e+03 -2.58713e+05 6.06872e+02 -1.44686e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54575e+04 -8.92286e+04 1.70839e+06 2.96840e+02 -2.79366e+02 Constr. rmsd 2.93747e-06 DD step 47214999 vol min/aver 0.348 load imb.: force 15.6% pme mesh/force 1.066 Step Time 47215000 94430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52338e+03 2.42486e+04 1.80012e+04 1.69773e+02 3.46487e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61265e+04 -2.13466e+03 -2.59369e+05 5.93211e+02 -1.44376e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57935e+04 -8.85822e+04 1.70847e+06 2.98639e+02 8.85810e+00 Constr. rmsd 3.01060e-06 DD step 47215999 vol min/aver 0.335 load imb.: force 9.8% pme mesh/force 1.072 Step Time 47216000 94432.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56115e+03 2.41216e+04 1.79673e+04 1.91594e+02 3.54660e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59203e+04 -3.10499e+03 -2.58005e+05 5.97574e+02 -1.44204e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58509e+04 -8.83527e+04 1.70849e+06 2.98946e+02 -5.80662e+02 Constr. rmsd 2.99046e-06 DD step 47216999 vol min/aver 0.333 load imb.: force 11.4% pme mesh/force 1.070 Step Time 47217000 94434.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51254e+03 2.43576e+04 1.79523e+04 1.92531e+02 3.37065e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59593e+04 -2.64816e+03 -2.58453e+05 5.96518e+02 -1.44160e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49547e+04 -8.92054e+04 1.70848e+06 2.94149e+02 -3.62810e+02 Constr. rmsd 2.95910e-06 DD step 47217999 vol min/aver 0.344 load imb.: force 10.3% pme mesh/force 1.080 Step Time 47218000 94436.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40458e+03 2.43509e+04 1.81692e+04 2.01188e+02 3.47154e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61482e+04 -3.21278e+03 -2.57802e+05 6.12170e+02 -1.43657e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50327e+04 -8.86244e+04 1.70856e+06 2.94566e+02 -4.53572e+02 Constr. rmsd 3.05111e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47218999 vol min/aver 0.359! load imb.: force 10.8% pme mesh/force 1.055 Step Time 47219000 94438.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57136e+03 2.47121e+04 1.81469e+04 1.64926e+02 3.51032e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58849e+04 -1.69535e+03 -2.59384e+05 5.95605e+02 -1.43493e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52496e+04 -8.82437e+04 1.70866e+06 2.95728e+02 8.86283e+00 Constr. rmsd 2.98587e-06 DD step 47219999 vol min/aver 0.352 load imb.: force 10.8% pme mesh/force 1.069 Step Time 47220000 94440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54728e+03 2.42424e+04 1.79926e+04 2.02416e+02 3.46107e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61650e+04 -3.06485e+03 -2.57338e+05 6.27347e+02 -1.43165e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58897e+04 -8.72753e+04 1.70864e+06 2.99154e+02 -1.39345e+02 Constr. rmsd 3.05964e-06 DD step 47220999 vol min/aver 0.349 load imb.: force 9.4% pme mesh/force 1.074 Step Time 47221000 94442.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35344e+03 2.43409e+04 1.81663e+04 2.09337e+02 3.48357e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60895e+04 -2.30888e+03 -2.58145e+05 6.26490e+02 -1.43184e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55593e+04 -8.76246e+04 1.70857e+06 2.97386e+02 6.15178e+01 Constr. rmsd 3.05991e-06 DD step 47221999 vol min/aver 0.355 load imb.: force 10.8% pme mesh/force 1.072 Step Time 47222000 94444.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47704e+03 2.41166e+04 1.78438e+04 2.02197e+02 3.43423e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57827e+04 -1.74243e+03 -2.59403e+05 6.34378e+02 -1.44655e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54966e+04 -8.91583e+04 1.70867e+06 2.97050e+02 -5.27248e+00 Constr. rmsd 2.88694e-06 DD step 47222999 vol min/aver 0.336 load imb.: force 9.4% pme mesh/force 1.064 Step Time 47223000 94446.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51727e+03 2.41514e+04 1.81453e+04 1.68880e+02 3.39792e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59651e+04 -1.84834e+03 -2.59497e+05 6.12248e+02 -1.44387e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58638e+04 -8.85234e+04 1.70884e+06 2.99015e+02 -1.98286e+02 Constr. rmsd 3.00566e-06 DD step 47223999 vol min/aver 0.348 load imb.: force 9.0% pme mesh/force 1.052 Step Time 47224000 94448.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51580e+03 2.38478e+04 1.78993e+04 1.73988e+02 3.31072e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61688e+04 -2.58531e+03 -2.58141e+05 6.00366e+02 -1.44210e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57473e+04 -8.84626e+04 1.70898e+06 2.98392e+02 2.83605e+01 Constr. rmsd 2.94095e-06 DD step 47224999 vol min/aver 0.351 load imb.: force 9.1% pme mesh/force 1.077 Step Time 47225000 94450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49925e+03 2.43282e+04 1.80767e+04 2.01278e+02 3.44052e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59306e+04 -1.74091e+03 -2.59235e+05 6.05720e+02 -1.43894e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56464e+04 -8.82474e+04 1.70892e+06 2.97852e+02 2.07519e+02 Constr. rmsd 2.93146e-06 DD step 47225999 vol min/aver 0.345 load imb.: force 12.1% pme mesh/force 1.082 Step Time 47226000 94452.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39258e+03 2.44360e+04 1.78710e+04 1.68739e+02 3.50819e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61620e+04 -2.25928e+03 -2.59187e+05 5.69924e+02 -1.44338e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50550e+04 -8.92832e+04 1.70888e+06 2.94686e+02 2.15669e+02 Constr. rmsd 2.87998e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47226999 vol min/aver 0.348! load imb.: force 9.6% pme mesh/force 1.066 Step Time 47227000 94454.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37240e+03 2.43357e+04 1.79578e+04 1.71952e+02 3.31842e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59126e+04 -3.17129e+03 -2.57704e+05 5.61995e+02 -1.44244e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53861e+04 -8.88580e+04 1.70902e+06 2.96458e+02 2.28692e+02 Constr. rmsd 3.07247e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47227999 vol min/aver 0.322! load imb.: force 12.0% pme mesh/force 1.069 Step Time 47228000 94456.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37034e+03 2.43043e+04 1.79290e+04 1.91925e+02 3.50764e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63692e+04 -2.43648e+03 -2.59116e+05 5.96177e+02 -1.44284e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55012e+04 -8.87832e+04 1.70910e+06 2.97074e+02 -2.48827e+02 Constr. rmsd 2.93259e-06 DD step 47228999 vol min/aver 0.337 load imb.: force 11.0% pme mesh/force 1.069 Step Time 47229000 94458.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37015e+03 2.39769e+04 1.79051e+04 1.69676e+02 3.43448e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63846e+04 -2.12482e+03 -2.59907e+05 6.24881e+02 -1.45166e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56989e+04 -8.94673e+04 1.70911e+06 2.98133e+02 1.45613e+02 Constr. rmsd 3.14393e-06 DD step 47229999 vol min/aver 0.330 load imb.: force 9.9% pme mesh/force 1.093 Step Time 47230000 94460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37907e+03 2.42428e+04 1.78080e+04 1.50363e+02 3.45901e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62378e+04 -1.75288e+03 -2.60126e+05 6.23903e+02 -1.44978e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48660e+04 -9.01119e+04 1.70909e+06 2.93674e+02 4.41367e+02 Constr. rmsd 2.97651e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47230999 vol min/aver 0.350! load imb.: force 11.1% pme mesh/force 1.074 Step Time 47231000 94462.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64208e+03 2.47183e+04 1.78539e+04 1.90682e+02 3.40380e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64143e+04 -2.50524e+03 -2.58859e+05 6.65165e+02 -1.43476e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58163e+04 -8.76592e+04 1.70912e+06 2.98761e+02 -1.58360e+02 Constr. rmsd 2.92666e-06 DD step 47231999 vol min/aver 0.352 load imb.: force 9.9% pme mesh/force 1.088 Step Time 47232000 94464.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43762e+03 2.44987e+04 1.78941e+04 2.14096e+02 3.45187e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62044e+04 -2.27443e+03 -2.58974e+05 6.13974e+02 -1.43933e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53593e+04 -8.85740e+04 1.70912e+06 2.96315e+02 -1.08222e+02 Constr. rmsd 2.90347e-06 DD step 47232999 vol min/aver 0.351 load imb.: force 11.1% pme mesh/force 1.082 Step Time 47233000 94466.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42914e+03 2.44453e+04 1.80329e+04 2.06758e+02 3.51717e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59447e+04 -2.21523e+03 -2.58904e+05 6.13944e+02 -1.43930e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59413e+04 -8.79885e+04 1.70920e+06 2.99430e+02 1.93922e+02 Constr. rmsd 3.04774e-06 DD step 47233999 vol min/aver 0.371 load imb.: force 8.7% pme mesh/force 1.072 Step Time 47234000 94468.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49183e+03 2.43380e+04 1.80226e+04 1.92123e+02 3.37150e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62383e+04 -2.26413e+03 -2.59782e+05 6.24214e+02 -1.44768e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49410e+04 -8.98268e+04 1.70934e+06 2.94076e+02 -9.36253e+01 Constr. rmsd 2.92390e-06 DD step 47234999 vol min/aver 0.348 load imb.: force 13.5% pme mesh/force 1.077 Step Time 47235000 94470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41258e+03 2.46504e+04 1.79121e+04 1.88207e+02 3.51380e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59883e+04 -2.76007e+03 -2.58374e+05 5.80577e+02 -1.43888e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52997e+04 -8.85883e+04 1.70944e+06 2.95996e+02 1.68956e+02 Constr. rmsd 2.95154e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47235999 vol min/aver 0.348! load imb.: force 9.2% pme mesh/force 1.102 Step Time 47236000 94472.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46860e+03 2.42318e+04 1.80002e+04 1.78657e+02 3.48952e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58811e+04 -2.82281e+03 -2.58237e+05 6.18045e+02 -1.44192e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49424e+04 -8.92498e+04 1.70948e+06 2.94084e+02 -1.24274e+02 Constr. rmsd 2.98148e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47236999 vol min/aver 0.334! load imb.: force 11.8% pme mesh/force 1.054 Step Time 47237000 94474.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56397e+03 2.48466e+04 1.78507e+04 1.59454e+02 3.36011e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58350e+04 -3.01707e+03 -2.57906e+05 6.55603e+02 -1.43652e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55922e+04 -8.80595e+04 1.70953e+06 2.97561e+02 -3.18782e+02 Constr. rmsd 2.90915e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47237999 vol min/aver 0.347! load imb.: force 10.4% pme mesh/force 1.073 Step Time 47238000 94476.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54749e+03 2.49609e+04 1.80984e+04 1.73653e+02 3.46618e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59099e+04 -2.70745e+03 -2.58026e+05 5.91501e+02 -1.42985e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58206e+04 -8.71645e+04 1.70958e+06 2.98784e+02 7.44449e+01 Constr. rmsd 3.08208e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47238999 vol min/aver 0.368! load imb.: force 10.0% pme mesh/force 1.077 Step Time 47239000 94478.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55893e+03 2.41472e+04 1.79982e+04 1.77144e+02 3.53155e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58960e+04 -2.61294e+03 -2.58405e+05 6.38582e+02 -1.44070e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50565e+04 -8.90140e+04 1.70962e+06 2.94694e+02 -1.09396e+02 Constr. rmsd 2.97766e-06 DD step 47239999 vol min/aver 0.348 load imb.: force 9.4% pme mesh/force 1.078 Step Time 47240000 94480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40666e+03 2.40718e+04 1.79670e+04 1.46507e+02 3.50122e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59122e+04 -2.10225e+03 -2.59465e+05 5.91697e+02 -1.44971e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48384e+04 -9.01323e+04 1.70961e+06 2.93526e+02 -5.80775e+01 Constr. rmsd 2.96842e-06 DD step 47240999 vol min/aver 0.341 load imb.: force 8.6% pme mesh/force 1.098 Step Time 47241000 94482.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44781e+03 2.40666e+04 1.77551e+04 1.77363e+02 3.47511e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58107e+04 -1.88063e+03 -2.59809e+05 5.98339e+02 -1.45359e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50203e+04 -9.03386e+04 1.70959e+06 2.94500e+02 5.94610e+02 Constr. rmsd 3.11296e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47241999 vol min/aver 0.326! load imb.: force 9.3% pme mesh/force 1.062 Step Time 47242000 94484.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33095e+03 2.43737e+04 1.79427e+04 1.81086e+02 3.47547e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60077e+04 -2.41372e+03 -2.59382e+05 6.00559e+02 -1.44883e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56275e+04 -8.92559e+04 1.70956e+06 2.97750e+02 -1.27652e+02 Constr. rmsd 2.97900e-06 DD step 47242999 vol min/aver 0.339 load imb.: force 10.7% pme mesh/force 1.064 Step Time 47243000 94486.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67859e+03 2.45607e+04 1.79793e+04 1.48354e+02 3.38856e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57857e+04 -2.62006e+03 -2.58505e+05 6.18495e+02 -1.43965e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59529e+04 -8.80124e+04 1.70981e+06 2.99492e+02 -8.32812e+01 Constr. rmsd 2.86354e-06 DD step 47243999 vol min/aver 0.341 load imb.: force 11.1% pme mesh/force 1.063 Step Time 47244000 94488.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60359e+03 2.43338e+04 1.80974e+04 1.79783e+02 3.51638e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59219e+04 -2.69557e+03 -2.58702e+05 5.88523e+02 -1.44157e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58058e+04 -8.83508e+04 1.70986e+06 2.98705e+02 3.59709e+01 Constr. rmsd 3.15753e-06 DD step 47244999 vol min/aver 0.333 load imb.: force 8.2% pme mesh/force 1.115 Step Time 47245000 94490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46441e+03 2.39064e+04 1.79439e+04 1.70041e+02 3.47611e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61241e+04 -2.14196e+03 -2.59963e+05 5.85535e+02 -1.45435e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56541e+04 -8.97807e+04 1.70983e+06 2.97893e+02 8.46618e+01 Constr. rmsd 3.07352e-06 DD step 47245999 vol min/aver 0.340 load imb.: force 9.3% pme mesh/force 1.090 Step Time 47246000 94492.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50580e+03 2.44564e+04 1.78752e+04 2.16686e+02 3.37720e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62751e+04 -2.68166e+03 -2.59188e+05 5.90169e+02 -1.44573e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52843e+04 -8.92886e+04 1.70993e+06 2.95914e+02 1.49637e+02 Constr. rmsd 2.95320e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47246999 vol min/aver 0.344! load imb.: force 21.2% pme mesh/force 1.018 Step Time 47247000 94494.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30849e+03 2.43257e+04 1.77548e+04 1.93480e+02 3.33957e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60875e+04 -2.39305e+03 -2.59067e+05 6.05088e+02 -1.44845e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53153e+04 -8.95300e+04 1.70976e+06 2.96079e+02 6.72278e+01 Constr. rmsd 3.14881e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47247999 vol min/aver 0.365! load imb.: force 11.1% pme mesh/force 1.079 Step Time 47248000 94496.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47826e+03 2.42234e+04 1.77226e+04 2.07984e+02 3.47802e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63143e+04 -2.94480e+03 -2.58244e+05 6.02807e+02 -1.44161e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54891e+04 -8.86720e+04 1.70990e+06 2.97010e+02 -2.82934e+01 Constr. rmsd 3.18074e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47248999 vol min/aver 0.354! load imb.: force 10.8% pme mesh/force 1.100 Step Time 47249000 94498.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44117e+03 2.41707e+04 1.78005e+04 2.42166e+02 3.60154e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60483e+04 -2.61274e+03 -2.58681e+05 6.33369e+02 -1.44356e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58760e+04 -8.84803e+04 1.70973e+06 2.99081e+02 1.05316e+01 Constr. rmsd 3.11839e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47249999 vol min/aver 0.351! load imb.: force 13.5% pme mesh/force 1.078 Step Time 47250000 94500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54330e+03 2.44081e+04 1.79462e+04 2.23293e+02 3.38518e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60631e+04 -1.56068e+03 -2.59856e+05 5.73695e+02 -1.44273e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50639e+04 -8.92096e+04 1.70984e+06 2.94733e+02 2.48126e+01 Constr. rmsd 3.00427e-06 DD step 47250999 vol min/aver 0.356 load imb.: force 10.5% pme mesh/force 1.074 Step Time 47251000 94502.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58577e+03 2.42207e+04 1.78391e+04 1.93797e+02 3.50966e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62274e+04 -2.48708e+03 -2.59685e+05 6.03099e+02 -1.44992e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47542e+04 -9.02381e+04 1.71005e+06 2.93076e+02 4.41526e+01 Constr. rmsd 2.87872e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47251999 vol min/aver 0.350! load imb.: force 9.6% pme mesh/force 1.070 Step Time 47252000 94504.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44071e+03 2.44977e+04 1.77183e+04 1.64388e+02 3.37869e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60087e+04 -1.97216e+03 -2.59596e+05 6.24290e+02 -1.44736e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48260e+04 -8.99096e+04 1.71019e+06 2.93460e+02 1.86945e+02 Constr. rmsd 2.84067e-06 DD step 47252999 vol min/aver 0.359 load imb.: force 11.8% pme mesh/force 1.039 Step Time 47253000 94506.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52942e+03 2.40529e+04 1.77874e+04 1.88135e+02 3.45506e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61702e+04 -2.29667e+03 -2.59517e+05 5.83488e+02 -1.45047e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46448e+04 -9.04021e+04 1.71020e+06 2.92491e+02 -3.82162e+02 Constr. rmsd 2.87980e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47253999 vol min/aver 0.345! load imb.: force 9.8% pme mesh/force 1.059 Step Time 47254000 94508.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44775e+03 2.45339e+04 1.78339e+04 1.62287e+02 3.32740e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59183e+04 -3.04974e+03 -2.58640e+05 6.05422e+02 -1.44860e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52508e+04 -8.96096e+04 1.71033e+06 2.95734e+02 -3.07266e+02 Constr. rmsd 2.91444e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47254999 vol min/aver 0.346! load imb.: force 10.2% pme mesh/force 1.085 Step Time 47255000 94510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43115e+03 2.44703e+04 1.78883e+04 1.94062e+02 3.29874e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59804e+04 -1.85018e+03 -2.60100e+05 5.97294e+02 -1.45090e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51200e+04 -8.99698e+04 1.71011e+06 2.95034e+02 -1.22062e+02 Constr. rmsd 3.09190e-06 DD step 47255999 vol min/aver 0.339 load imb.: force 7.4% pme mesh/force 1.083 Step Time 47256000 94512.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67031e+03 2.42415e+04 1.77204e+04 1.59484e+02 3.47663e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62028e+04 -1.86169e+03 -2.59407e+05 6.10787e+02 -1.44187e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47843e+04 -8.94027e+04 1.71023e+06 2.93237e+02 2.42424e+02 Constr. rmsd 2.98655e-06 DD step 47256999 vol min/aver 0.345 load imb.: force 10.0% pme mesh/force 1.045 Step Time 47257000 94514.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39356e+03 2.40347e+04 1.78754e+04 1.68266e+02 3.35344e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58488e+04 -1.42011e+03 -2.60271e+05 5.96416e+02 -1.45421e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51272e+04 -9.02936e+04 1.71025e+06 2.95073e+02 3.03277e+02 Constr. rmsd 3.03517e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47257999 vol min/aver 0.327! load imb.: force 17.0% pme mesh/force 1.041 Step Time 47258000 94516.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45620e+03 2.42472e+04 1.78622e+04 1.76352e+02 3.40358e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58254e+04 -2.35425e+03 -2.59381e+05 5.86927e+02 -1.45177e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54777e+04 -8.96994e+04 1.71039e+06 2.96948e+02 7.23311e+01 Constr. rmsd 3.07552e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47258999 vol min/aver 0.347! load imb.: force 10.6% pme mesh/force 1.074 Step Time 47259000 94518.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41551e+03 2.43575e+04 1.79643e+04 1.52384e+02 3.46399e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59334e+04 -1.67866e+03 -2.59970e+05 6.00292e+02 -1.44762e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48351e+04 -8.99265e+04 1.71034e+06 2.93509e+02 6.21234e+01 Constr. rmsd 2.96414e-06 DD step 47259999 vol min/aver 0.335 load imb.: force 11.0% pme mesh/force 1.081 Step Time 47260000 94520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50703e+03 2.42624e+04 1.79464e+04 1.71252e+02 3.32341e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58079e+04 -2.39052e+03 -2.59571e+05 6.02170e+02 -1.45341e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44691e+04 -9.08717e+04 1.71037e+06 2.91550e+02 -5.31210e+02 Constr. rmsd 2.89569e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47260999 vol min/aver 0.343! load imb.: force 9.8% pme mesh/force 1.104 Step Time 47261000 94522.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38351e+03 2.42038e+04 1.77832e+04 1.94654e+02 3.40818e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58190e+04 -2.56264e+03 -2.58981e+05 5.92724e+02 -1.45159e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55507e+04 -8.96081e+04 1.71054e+06 2.97340e+02 7.40962e+01 Constr. rmsd 3.02143e-06 DD step 47261999 vol min/aver 0.353 load imb.: force 11.7% pme mesh/force 1.083 Step Time 47262000 94524.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42446e+03 2.47748e+04 1.79896e+04 1.96839e+02 3.46527e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61370e+04 -2.40927e+03 -2.58880e+05 6.47470e+02 -1.43654e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55383e+04 -8.81157e+04 1.71034e+06 2.97273e+02 1.23831e+02 Constr. rmsd 2.96470e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47262999 vol min/aver 0.361! load imb.: force 10.7% pme mesh/force 1.043 Step Time 47263000 94526.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54009e+03 2.47106e+04 1.78865e+04 1.90073e+02 3.41139e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60577e+04 -2.37936e+03 -2.58360e+05 6.15723e+02 -1.43327e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59556e+04 -8.73714e+04 1.71022e+06 2.99507e+02 2.18186e+02 Constr. rmsd 3.13290e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47263999 vol min/aver 0.369! load imb.: force 12.9% pme mesh/force 1.082 Step Time 47264000 94528.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54144e+03 2.47446e+04 1.78810e+04 1.76620e+02 3.36459e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58358e+04 -1.48024e+03 -2.58961e+05 6.16432e+02 -1.43281e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45123e+04 -8.87687e+04 1.71027e+06 2.91781e+02 1.53254e+02 Constr. rmsd 2.97600e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47264999 vol min/aver 0.338! load imb.: force 9.6% pme mesh/force 1.080 Step Time 47265000 94530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51438e+03 2.45358e+04 1.78882e+04 1.79046e+02 3.46302e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60082e+04 -2.03479e+03 -2.59324e+05 5.62719e+02 -1.44208e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50609e+04 -8.91467e+04 1.71049e+06 2.94718e+02 -4.42637e+01 Constr. rmsd 2.99338e-06 DD step 47265999 vol min/aver 0.336 load imb.: force 12.1% pme mesh/force 1.049 Step Time 47266000 94532.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35955e+03 2.43886e+04 1.79522e+04 1.79824e+02 3.38754e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57095e+04 -2.63404e+03 -2.59000e+05 6.46557e+02 -1.45010e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53267e+04 -8.96835e+04 1.71051e+06 2.96140e+02 4.32072e+01 Constr. rmsd 3.10613e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47266999 vol min/aver 0.354! load imb.: force 10.0% pme mesh/force 1.046 Step Time 47267000 94534.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65648e+03 2.43560e+04 1.78127e+04 2.28762e+02 3.36241e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58451e+04 -2.55525e+03 -2.59237e+05 6.22108e+02 -1.44908e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51718e+04 -8.97366e+04 1.71070e+06 2.95311e+02 -4.13510e+02 Constr. rmsd 3.00461e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 47267999 vol min/aver 0.340! load imb.: force 9.4% pme mesh/force 1.088 Step Time 47268000 94536.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39062e+03 2.46810e+04 1.78018e+04 1.65516e+02 3.41435e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58417e+04 -2.16414e+03 -2.58550e+05 6.03072e+02 -1.43816e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45439e+04 -8.92722e+04 1.71070e+06 2.91950e+02 4.78629e+02 Constr. rmsd 2.85901e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47268999 vol min/aver 0.380! load imb.: force 17.0% pme mesh/force 1.099 Step Time 47269000 94538.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39153e+03 2.45251e+04 1.78738e+04 1.63721e+02 3.39762e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56247e+04 -2.58517e+03 -2.58309e+05 5.89333e+02 -1.44328e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55235e+04 -8.88048e+04 1.71069e+06 2.97194e+02 1.42723e+02 Constr. rmsd 3.04089e-06 DD step 47269999 vol min/aver 0.316 load imb.: force 10.7% pme mesh/force 1.048 Step Time 47270000 94540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49922e+03 2.46483e+04 1.77780e+04 1.64246e+02 3.44371e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57113e+04 -2.31018e+03 -2.57817e+05 6.28370e+02 -1.43254e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58070e+04 -8.74470e+04 1.71062e+06 2.98711e+02 6.17970e+02 Constr. rmsd 3.15055e-06 DD step 47270999 vol min/aver 0.334 load imb.: force 10.3% pme mesh/force 1.091 Step Time 47271000 94542.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68780e+03 2.40926e+04 1.78121e+04 2.02398e+02 3.33227e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57510e+04 -2.47937e+03 -2.58749e+05 6.37715e+02 -1.44712e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57617e+04 -8.89504e+04 1.71059e+06 2.98469e+02 -5.79993e+02 Constr. rmsd 3.11514e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47271999 vol min/aver 0.345! load imb.: force 10.1% pme mesh/force 1.063 Step Time 47272000 94544.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60865e+03 2.44113e+04 1.79213e+04 1.47901e+02 3.45217e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59254e+04 -2.35113e+03 -2.58398e+05 6.26032e+02 -1.43656e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56031e+04 -8.80528e+04 1.71071e+06 2.97620e+02 -2.53874e+02 Constr. rmsd 2.96312e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47272999 vol min/aver 0.328! load imb.: force 8.5% pme mesh/force 1.082 Step Time 47273000 94546.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69217e+03 2.42123e+04 1.78083e+04 2.15901e+02 3.44594e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56691e+04 -3.21108e+03 -2.57755e+05 5.90805e+02 -1.44331e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52188e+04 -8.91126e+04 1.71069e+06 2.95563e+02 -4.73584e+02 Constr. rmsd 3.02967e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47273999 vol min/aver 0.319! load imb.: force 13.9% pme mesh/force 1.060 Step Time 47274000 94548.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53370e+03 2.42575e+04 1.78159e+04 1.87860e+02 3.39411e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60411e+04 -2.05075e+03 -2.59031e+05 6.75478e+02 -1.44176e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46025e+04 -8.95738e+04 1.71068e+06 2.92264e+02 -6.25409e+01 Constr. rmsd 2.98786e-06 DD step 47274999 vol min/aver 0.312 load imb.: force 18.8% pme mesh/force 1.070 Step Time 47275000 94550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60945e+03 2.42951e+04 1.78798e+04 1.87107e+02 3.48729e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57150e+04 -2.50853e+03 -2.58264e+05 6.39791e+02 -1.43959e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51650e+04 -8.87935e+04 1.71052e+06 2.95275e+02 -3.53971e+02 Constr. rmsd 3.04386e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47275999 vol min/aver 0.287! load imb.: force 13.1% pme mesh/force 1.055 Step Time 47276000 94552.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51148e+03 2.41663e+04 1.79475e+04 1.91869e+02 3.34781e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58505e+04 -2.73338e+03 -2.58033e+05 5.95828e+02 -1.44155e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48345e+04 -8.93203e+04 1.71059e+06 2.93506e+02 -2.03751e+02 Constr. rmsd 3.01800e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47276999 vol min/aver 0.323! load imb.: force 12.1% pme mesh/force 1.081 Step Time 47277000 94554.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45656e+03 2.45417e+04 1.79072e+04 1.86412e+02 3.54752e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59570e+04 -2.34671e+03 -2.58687e+05 6.59406e+02 -1.43778e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56571e+04 -8.81204e+04 1.71083e+06 2.97909e+02 -3.85121e+01 Constr. rmsd 3.21946e-06 DD step 47277999 vol min/aver 0.332 load imb.: force 9.6% pme mesh/force 1.078 Step Time 47278000 94556.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45903e+03 2.42457e+04 1.79389e+04 1.95570e+02 3.46496e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58966e+04 -2.65520e+03 -2.57896e+05 6.18676e+02 -1.43732e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48425e+04 -8.88893e+04 1.71090e+06 2.93549e+02 -4.85604e+01 Constr. rmsd 3.04993e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47278999 vol min/aver 0.320! load imb.: force 10.6% pme mesh/force 1.089 Step Time 47279000 94558.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46850e+03 2.44458e+04 1.78105e+04 1.75607e+02 3.31822e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56887e+04 -2.61323e+03 -2.58371e+05 6.06352e+02 -1.44471e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49831e+04 -8.94878e+04 1.71084e+06 2.94301e+02 -6.32929e+01 Constr. rmsd 2.93683e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47279999 vol min/aver 0.309! load imb.: force 9.9% pme mesh/force 1.100 Step Time 47280000 94560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26114e+03 2.45417e+04 1.80001e+04 1.98088e+02 3.42337e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55579e+04 -2.48783e+03 -2.58198e+05 5.83128e+02 -1.44121e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53400e+04 -8.87808e+04 1.71089e+06 2.96212e+02 4.60111e+01 Constr. rmsd 3.03224e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 47280999 vol min/aver 0.324! load imb.: force 10.7% pme mesh/force 1.081 Step Time 47281000 94562.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35103e+03 2.45898e+04 1.77243e+04 1.48981e+02 3.30544e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59464e+04 -1.86932e+03 -2.59356e+05 6.15939e+02 -1.44543e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48989e+04 -8.96445e+04 1.71097e+06 2.93850e+02 -1.18906e+02 Constr. rmsd 2.97207e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 47281999 vol min/aver 0.339! load imb.: force 16.1% pme mesh/force 1.068 Step Time 47282000 94564.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53292e+03 2.42805e+04 1.80367e+04 1.45191e+02 3.37260e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58224e+04 -2.66357e+03 -2.58400e+05 5.84191e+02 -1.44289e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51798e+04 -8.91089e+04 1.71094e+06 2.95354e+02 -4.59208e+02 Constr. rmsd 2.97384e-06 DD step 47282999 vol min/aver 0.320 load imb.: force 14.8% pme mesh/force 1.078 Step Time 47283000 94566.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53670e+03 2.40018e+04 1.79899e+04 1.64232e+02 3.54823e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60440e+04 -2.18436e+03 -2.58900e+05 5.61851e+02 -1.44237e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53561e+04 -8.88812e+04 1.71106e+06 2.96298e+02 1.97235e+02 Constr. rmsd 3.01372e-06 DD step 47283999 vol min/aver 0.343 load imb.: force 8.9% pme mesh/force 1.090 Step Time 47284000 94568.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55446e+03 2.45638e+04 1.78155e+04 1.82640e+02 3.38921e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59993e+04 -2.72893e+03 -2.58199e+05 5.88503e+02 -1.43834e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53123e+04 -8.85218e+04 1.71105e+06 2.96063e+02 -5.36135e+02 Constr. rmsd 3.00786e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47284999 vol min/aver 0.341! load imb.: force 8.4% pme mesh/force 1.130 Step Time 47285000 94570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56876e+03 2.42678e+04 1.80078e+04 1.53499e+02 3.33974e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61256e+04 -2.41071e+03 -2.59509e+05 6.15553e+02 -1.44841e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57513e+04 -8.90898e+04 1.71107e+06 2.98413e+02 -2.54988e+02 Constr. rmsd 2.93796e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47285999 vol min/aver 0.334! load imb.: force 9.5% pme mesh/force 1.075 Step Time 47286000 94572.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52878e+03 2.45313e+04 1.77178e+04 2.11165e+02 3.30157e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59983e+04 -2.44488e+03 -2.58869e+05 6.37444e+02 -1.44387e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50472e+04 -8.93401e+04 1.71115e+06 2.94644e+02 3.17424e+00 Constr. rmsd 2.80055e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47286999 vol min/aver 0.338! load imb.: force 10.2% pme mesh/force 1.072 Step Time 47287000 94574.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38995e+03 2.44921e+04 1.76781e+04 1.40148e+02 3.37364e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59648e+04 -1.60792e+03 -2.59349e+05 6.31510e+02 -1.44287e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56242e+04 -8.86625e+04 1.71119e+06 2.97733e+02 2.07805e+02 Constr. rmsd 3.08967e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47287999 vol min/aver 0.349! load imb.: force 12.4% pme mesh/force 1.073 Step Time 47288000 94576.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56721e+03 2.44167e+04 1.78490e+04 1.79911e+02 3.40424e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60481e+04 -2.84544e+03 -2.58990e+05 6.02564e+02 -1.44768e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51619e+04 -8.96058e+04 1.71122e+06 2.95258e+02 -2.22896e+02 Constr. rmsd 2.91088e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47288999 vol min/aver 0.325! load imb.: force 29.7% pme mesh/force 0.966 Step Time 47289000 94578.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45373e+03 2.40025e+04 1.77943e+04 1.97854e+02 3.49078e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62515e+04 -2.66249e+03 -2.59348e+05 6.30266e+02 -1.45189e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50451e+04 -9.01443e+04 1.71129e+06 2.94633e+02 8.28390e+01 Constr. rmsd 2.90806e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47289999 vol min/aver 0.367! load imb.: force 14.2% pme mesh/force 1.055 Step Time 47290000 94580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48873e+03 2.45655e+04 1.78384e+04 2.09870e+02 3.39516e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62155e+04 -2.54041e+03 -2.58903e+05 6.23505e+02 -1.44106e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60590e+04 -8.80473e+04 1.71136e+06 3.00060e+02 -3.75609e+02 Constr. rmsd 3.04668e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47290999 vol min/aver 0.391! load imb.: force 19.7% pme mesh/force 1.045 Step Time 47291000 94582.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46585e+03 2.45069e+04 1.78097e+04 1.60801e+02 3.38252e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61929e+04 -2.60707e+03 -2.58988e+05 6.29970e+02 -1.44446e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59893e+04 -8.84572e+04 1.71145e+06 2.99687e+02 -3.13232e+02 Constr. rmsd 3.05151e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47291999 vol min/aver 0.384! load imb.: force 14.8% pme mesh/force 1.046 Step Time 47292000 94584.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47902e+03 2.44355e+04 1.79680e+04 1.74125e+02 3.40152e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62775e+04 -2.90464e+03 -2.58434e+05 6.24164e+02 -1.43979e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53151e+04 -8.86639e+04 1.71152e+06 2.96078e+02 -4.08727e+02 Constr. rmsd 3.00803e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47292999 vol min/aver 0.363! load imb.: force 14.0% pme mesh/force 1.090 Step Time 47293000 94586.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44924e+03 2.41331e+04 1.78516e+04 2.00967e+02 3.45408e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61918e+04 -2.63413e+03 -2.58595e+05 6.16773e+02 -1.44331e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49098e+04 -8.94217e+04 1.71166e+06 2.93909e+02 3.90867e+02 Constr. rmsd 3.10414e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47293999 vol min/aver 0.381! load imb.: force 13.5% pme mesh/force 1.080 Step Time 47294000 94588.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44701e+03 2.45403e+04 1.78153e+04 1.69720e+02 3.48732e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62444e+04 -1.85367e+03 -2.59413e+05 5.97433e+02 -1.43965e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59996e+04 -8.79657e+04 1.71146e+06 2.99742e+02 3.77756e+02 Constr. rmsd 3.18202e-06 DD step 47294999 vol min/aver 0.342 load imb.: force 17.8% pme mesh/force 1.092 Step Time 47295000 94590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44992e+03 2.40964e+04 1.77476e+04 2.01526e+02 3.41983e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60992e+04 -2.18537e+03 -2.59227e+05 6.15821e+02 -1.44782e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51800e+04 -8.96021e+04 1.71155e+06 2.95355e+02 2.13604e+02 Constr. rmsd 3.07073e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47295999 vol min/aver 0.347! load imb.: force 10.6% pme mesh/force 1.051 Step Time 47296000 94592.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45050e+03 2.46174e+04 1.79894e+04 1.65382e+02 3.39055e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64029e+04 -2.05812e+03 -2.59127e+05 5.88054e+02 -1.43581e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45996e+04 -8.89812e+04 1.71160e+06 2.92249e+02 2.65416e+00 Constr. rmsd 2.99814e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47296999 vol min/aver 0.351! load imb.: force 11.9% pme mesh/force 1.073 Step Time 47297000 94594.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50376e+03 2.39078e+04 1.77891e+04 1.72836e+02 3.44062e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60571e+04 -3.02562e+03 -2.58814e+05 6.77839e+02 -1.45291e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55219e+04 -8.97687e+04 1.71160e+06 2.97185e+02 -8.96648e+01 Constr. rmsd 2.92601e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47297999 vol min/aver 0.336! load imb.: force 10.8% pme mesh/force 1.085 Step Time 47298000 94596.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38692e+03 2.39592e+04 1.79063e+04 1.78014e+02 3.42530e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60656e+04 -1.88992e+03 -2.59975e+05 6.29237e+02 -1.45315e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49021e+04 -9.04125e+04 1.71178e+06 2.93867e+02 2.48430e+02 Constr. rmsd 2.97427e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47298999 vol min/aver 0.336! load imb.: force 11.4% pme mesh/force 1.092 Step Time 47299000 94598.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43911e+03 2.45799e+04 1.78862e+04 1.82098e+02 3.36472e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59875e+04 -3.26774e+03 -2.58173e+05 6.31571e+02 -1.44370e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44324e+04 -8.99372e+04 1.71180e+06 2.91353e+02 -2.04011e+01 Constr. rmsd 2.94016e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47299999 vol min/aver 0.339! load imb.: force 10.9% pme mesh/force 1.081 Step Time 47300000 94600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55012e+03 2.44083e+04 1.79059e+04 2.04335e+02 3.47114e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61865e+04 -2.45661e+03 -2.58710e+05 6.20062e+02 -1.43820e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52448e+04 -8.85755e+04 1.71195e+06 2.95702e+02 -4.43647e+02 Constr. rmsd 2.92050e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47300999 vol min/aver 0.362! load imb.: force 8.0% pme mesh/force 1.107 Step Time 47301000 94602.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.75269e+03 2.42010e+04 1.79504e+04 1.94612e+02 3.38396e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61744e+04 -2.18252e+03 -2.59335e+05 6.43914e+02 -1.44217e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52138e+04 -8.90027e+04 1.71202e+06 2.95536e+02 -6.31047e+01 Constr. rmsd 2.95818e-06 DD step 47301999 vol min/aver 0.357 load imb.: force 8.9% pme mesh/force 1.082 Step Time 47302000 94604.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42361e+03 2.42808e+04 1.77740e+04 1.60824e+02 3.43870e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59706e+04 -2.95983e+03 -2.58612e+05 5.81853e+02 -1.44942e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52917e+04 -8.96501e+04 1.71200e+06 2.95953e+02 4.54799e+01 Constr. rmsd 2.96397e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47302999 vol min/aver 0.339! load imb.: force 9.7% pme mesh/force 1.120 Step Time 47303000 94606.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57865e+03 2.38022e+04 1.78061e+04 2.21624e+02 3.53084e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61303e+04 -2.11614e+03 -2.59586e+05 5.76429e+02 -1.45056e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49444e+04 -9.01115e+04 1.71216e+06 2.94094e+02 3.55615e+02 Constr. rmsd 3.04586e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47303999 vol min/aver 0.341! load imb.: force 9.0% pme mesh/force 1.110 Step Time 47304000 94608.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50615e+03 2.42071e+04 1.77161e+04 1.59739e+02 3.47765e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58168e+04 -2.55346e+03 -2.58546e+05 6.36051e+02 -1.44580e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51218e+04 -8.94585e+04 1.71209e+06 2.95044e+02 3.56302e+01 Constr. rmsd 2.99244e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47304999 vol min/aver 0.327! load imb.: force 9.8% pme mesh/force 1.113 Step Time 47305000 94610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64243e+03 2.40266e+04 1.78063e+04 1.95223e+02 3.39439e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61984e+04 -3.12070e+03 -2.58849e+05 5.98982e+02 -1.45107e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52652e+04 -8.98422e+04 1.71212e+06 2.95811e+02 -1.47349e+02 Constr. rmsd 2.98807e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47305999 vol min/aver 0.341! load imb.: force 9.9% pme mesh/force 1.106 Step Time 47306000 94612.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38392e+03 2.43222e+04 1.79493e+04 1.83493e+02 3.43852e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59361e+04 -2.03471e+03 -2.59794e+05 6.05421e+02 -1.45010e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54439e+04 -8.95658e+04 1.71221e+06 2.96768e+02 -1.96150e+02 Constr. rmsd 2.98822e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47306999 vol min/aver 0.350! load imb.: force 13.4% pme mesh/force 1.077 Step Time 47307000 94614.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54760e+03 2.43816e+04 1.78005e+04 2.13782e+02 3.42404e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62099e+04 -3.55392e+03 -2.57799e+05 5.92913e+02 -1.44183e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47341e+04 -8.94484e+04 1.71224e+06 2.92969e+02 -1.32363e+02 Constr. rmsd 3.04013e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47307999 vol min/aver 0.345! load imb.: force 10.6% pme mesh/force 1.068 Step Time 47308000 94616.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53526e+03 2.43136e+04 1.79107e+04 1.69740e+02 3.45691e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61162e+04 -1.75483e+03 -2.59615e+05 6.38421e+02 -1.44229e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57344e+04 -8.84941e+04 1.71210e+06 2.98323e+02 1.66555e+02 Constr. rmsd 3.10406e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47308999 vol min/aver 0.348! load imb.: force 10.4% pme mesh/force 1.101 Step Time 47309000 94618.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41429e+03 2.42391e+04 1.77024e+04 1.53895e+02 3.38231e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61766e+04 -2.66310e+03 -2.58642e+05 5.85143e+02 -1.44651e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45075e+04 -9.01439e+04 1.71215e+06 2.91756e+02 1.30275e+02 Constr. rmsd 3.08304e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47309999 vol min/aver 0.333! load imb.: force 10.4% pme mesh/force 1.056 Step Time 47310000 94620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41474e+03 2.41887e+04 1.80176e+04 1.77406e+02 3.47024e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60340e+04 -2.72329e+03 -2.59132e+05 6.19177e+02 -1.44934e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51780e+04 -8.97558e+04 1.71220e+06 2.95345e+02 1.82070e+02 Constr. rmsd 2.96679e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 47310999 vol min/aver 0.326! load imb.: force 9.6% pme mesh/force 1.081 Step Time 47311000 94622.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34657e+03 2.45496e+04 1.78019e+04 1.90117e+02 3.38551e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63391e+04 -2.51353e+03 -2.59765e+05 6.40324e+02 -1.45026e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48836e+04 -9.01420e+04 1.71238e+06 2.93769e+02 1.13019e+02 Constr. rmsd 2.96542e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47311999 vol min/aver 0.336! load imb.: force 8.9% pme mesh/force 1.066 Step Time 47312000 94624.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30611e+03 2.41703e+04 1.78179e+04 1.67777e+02 3.52780e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64858e+04 -3.07908e+03 -2.59172e+05 5.80112e+02 -1.45196e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53414e+04 -8.98541e+04 1.71246e+06 2.96219e+02 -1.81192e+01 Constr. rmsd 2.84254e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47312999 vol min/aver 0.346! load imb.: force 9.5% pme mesh/force 1.093 Step Time 47313000 94626.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61098e+03 2.40391e+04 1.78027e+04 1.91581e+02 3.49444e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64482e+04 -2.03471e+03 -2.59758e+05 6.10181e+02 -1.44595e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58417e+04 -8.87535e+04 1.71248e+06 2.98897e+02 2.47167e+02 Constr. rmsd 2.97987e-06 DD step 47313999 vol min/aver 0.332 load imb.: force 8.9% pme mesh/force 1.074 Step Time 47314000 94628.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24932e+03 2.46875e+04 1.78249e+04 2.25715e+02 3.47866e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60688e+04 -2.14442e+03 -2.58801e+05 6.07037e+02 -1.43804e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52864e+04 -8.85174e+04 1.71236e+06 2.95925e+02 1.26266e+02 Constr. rmsd 3.06861e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47314999 vol min/aver 0.348! load imb.: force 8.0% pme mesh/force 1.084 Step Time 47315000 94630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49285e+03 2.43255e+04 1.77218e+04 1.50903e+02 3.30211e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59736e+04 -1.94740e+03 -2.59381e+05 6.57736e+02 -1.44704e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50235e+04 -8.96809e+04 1.71234e+06 2.94517e+02 2.33588e+02 Constr. rmsd 3.01691e-06 DD step 47315999 vol min/aver 0.330 load imb.: force 9.8% pme mesh/force 1.140 Step Time 47316000 94632.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25524e+03 2.43443e+04 1.78134e+04 1.82919e+02 3.46133e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61823e+04 -2.14477e+03 -2.59684e+05 5.90210e+02 -1.44999e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52349e+04 -8.97637e+04 1.71241e+06 2.95649e+02 3.96357e+01 Constr. rmsd 3.02086e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47316999 vol min/aver 0.332! load imb.: force 10.7% pme mesh/force 1.092 Step Time 47317000 94634.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51863e+03 2.45831e+04 1.78355e+04 1.75694e+02 3.37792e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58820e+04 -2.10475e+03 -2.59141e+05 6.21570e+02 -1.44251e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55019e+04 -8.87494e+04 1.71244e+06 2.97078e+02 -6.83408e+01 Constr. rmsd 2.96953e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47317999 vol min/aver 0.330! load imb.: force 14.4% pme mesh/force 1.083 Step Time 47318000 94636.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32526e+03 2.42795e+04 1.78849e+04 1.87294e+02 3.45741e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61852e+04 -3.23842e+03 -2.57646e+05 6.43024e+02 -1.43921e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48782e+04 -8.90432e+04 1.71251e+06 2.93740e+02 -2.54362e+02 Constr. rmsd 2.93644e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47318999 vol min/aver 0.333! load imb.: force 16.1% pme mesh/force 1.102 Step Time 47319000 94638.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47605e+03 2.43046e+04 1.78523e+04 1.90096e+02 3.46384e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57502e+04 -2.79185e+03 -2.58447e+05 5.99765e+02 -1.44602e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45669e+04 -9.00355e+04 1.71253e+06 2.92073e+02 1.27655e+00 Constr. rmsd 2.94692e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47319999 vol min/aver 0.351! load imb.: force 10.6% pme mesh/force 1.111 Step Time 47320000 94640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53973e+03 2.45889e+04 1.77040e+04 2.12907e+02 3.45074e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60129e+04 -2.77268e+03 -2.58050e+05 6.17992e+02 -1.43696e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53078e+04 -8.83877e+04 1.71266e+06 2.96039e+02 1.44197e+02 Constr. rmsd 2.97392e-06 DD step 47320999 vol min/aver 0.340 load imb.: force 10.0% pme mesh/force 1.066 Step Time 47321000 94642.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44869e+03 2.43791e+04 1.76613e+04 1.82268e+02 3.38207e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61617e+04 -2.89744e+03 -2.58330e+05 6.10819e+02 -1.44402e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58418e+04 -8.85601e+04 1.71266e+06 2.98897e+02 -3.18199e+02 Constr. rmsd 3.04594e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47321999 vol min/aver 0.342! load imb.: force 15.8% pme mesh/force 0.993 Step Time 47322000 94644.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43526e+03 2.46387e+04 1.78293e+04 2.10121e+02 3.43301e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61186e+04 -3.08447e+03 -2.58014e+05 6.00631e+02 -1.43833e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47298e+04 -8.91030e+04 1.71279e+06 2.92946e+02 4.74968e+01 Constr. rmsd 2.98120e-06 DD step 47322999 vol min/aver 0.330 load imb.: force 11.5% pme mesh/force 1.101 Step Time 47323000 94646.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43811e+03 2.42476e+04 1.79208e+04 2.18160e+02 3.44072e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60508e+04 -2.22226e+03 -2.58768e+05 5.74596e+02 -1.44100e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56655e+04 -8.84344e+04 1.71270e+06 2.97954e+02 2.58926e+01 Constr. rmsd 3.03119e-06 DD step 47323999 vol min/aver 0.327 load imb.: force 11.3% pme mesh/force 1.119 Step Time 47324000 94648.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47800e+03 2.45994e+04 1.79290e+04 2.00539e+02 3.44390e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58654e+04 -2.22883e+03 -2.59140e+05 6.08181e+02 -1.44244e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53870e+04 -8.88571e+04 1.71284e+06 2.96463e+02 -1.13796e+02 Constr. rmsd 3.11360e-06 DD step 47324999 vol min/aver 0.334 load imb.: force 11.0% pme mesh/force 1.092 Step Time 47325000 94650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50974e+03 2.46187e+04 1.78055e+04 2.00274e+02 3.43781e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58230e+04 -2.35248e+03 -2.58510e+05 6.15566e+02 -1.43852e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50466e+04 -8.88053e+04 1.71280e+06 2.94641e+02 4.38094e+02 Constr. rmsd 2.92710e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47325999 vol min/aver 0.330! load imb.: force 9.5% pme mesh/force 1.074 Step Time 47326000 94652.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44416e+03 2.46558e+04 1.79605e+04 1.72056e+02 3.55299e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58325e+04 -2.34650e+03 -2.58372e+05 6.13862e+02 -1.43487e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57530e+04 -8.77338e+04 1.71281e+06 2.98422e+02 3.32871e+02 Constr. rmsd 3.09614e-06 DD step 47326999 vol min/aver 0.326 load imb.: force 10.5% pme mesh/force 1.061 Step Time 47327000 94654.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40353e+03 2.43698e+04 1.79203e+04 1.93526e+02 3.43208e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56734e+04 -2.75759e+03 -2.58379e+05 6.28825e+02 -1.44515e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51920e+04 -8.93230e+04 1.71287e+06 2.95419e+02 -1.68651e+02 Constr. rmsd 3.03727e-06 DD step 47327999 vol min/aver 0.299 load imb.: force 9.0% pme mesh/force 1.114 Step Time 47328000 94656.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36315e+03 2.47661e+04 1.79310e+04 1.86012e+02 3.42404e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57847e+04 -2.96797e+03 -2.57761e+05 6.10540e+02 -1.43663e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57289e+04 -8.79341e+04 1.71282e+06 2.98293e+02 -3.88751e+01 Constr. rmsd 3.05925e-06 DD step 47328999 vol min/aver 0.319 load imb.: force 12.1% pme mesh/force 1.118 Step Time 47329000 94658.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50453e+03 2.51488e+04 1.78084e+04 1.68826e+02 3.39591e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57990e+04 -3.17061e+03 -2.57241e+05 6.27813e+02 -1.42958e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57721e+04 -8.71862e+04 1.71289e+06 2.98525e+02 -1.14946e+02 Constr. rmsd 3.01949e-06 DD step 47329999 vol min/aver 0.305 load imb.: force 10.0% pme mesh/force 1.126 Step Time 47330000 94660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63238e+03 2.47011e+04 1.80486e+04 1.44707e+02 3.53436e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60973e+04 -2.68320e+03 -2.58437e+05 6.24303e+02 -1.43337e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54034e+04 -8.79337e+04 1.71291e+06 2.96551e+02 2.82734e+01 Constr. rmsd 2.92151e-06 DD step 47330999 vol min/aver 0.313 load imb.: force 11.7% pme mesh/force 1.098 Step Time 47331000 94662.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46547e+03 2.47544e+04 1.78224e+04 1.69237e+02 3.54221e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58994e+04 -2.87400e+03 -2.58191e+05 6.17052e+02 -1.43795e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58827e+04 -8.79122e+04 1.71293e+06 2.99116e+02 3.06753e+02 Constr. rmsd 3.21205e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47331999 vol min/aver 0.319! load imb.: force 9.0% pme mesh/force 1.113 Step Time 47332000 94664.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53455e+03 2.46196e+04 1.79057e+04 1.88364e+02 3.46697e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61286e+04 -2.90256e+03 -2.57911e+05 6.37682e+02 -1.43332e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48972e+04 -8.84349e+04 1.71292e+06 2.93841e+02 -3.62596e+02 Constr. rmsd 3.04819e-06 DD step 47332999 vol min/aver 0.297 load imb.: force 10.2% pme mesh/force 1.103 Step Time 47333000 94666.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44358e+03 2.45846e+04 1.79351e+04 2.21805e+02 3.54581e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59746e+04 -2.38539e+03 -2.58188e+05 6.53953e+02 -1.43214e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53462e+04 -8.78674e+04 1.71292e+06 2.96245e+02 1.05666e+02 Constr. rmsd 2.85822e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47333999 vol min/aver 0.311! load imb.: force 10.1% pme mesh/force 1.099 Step Time 47334000 94668.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68948e+03 2.45874e+04 1.78288e+04 1.78677e+02 3.40636e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62704e+04 -2.72807e+03 -2.58149e+05 6.29885e+02 -1.43286e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44125e+04 -8.88737e+04 1.71307e+06 2.91247e+02 -1.52897e+02 Constr. rmsd 2.97714e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47334999 vol min/aver 0.314! load imb.: force 11.8% pme mesh/force 1.080 Step Time 47335000 94670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53527e+03 2.44133e+04 1.76517e+04 1.66474e+02 3.37905e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59489e+04 -2.42777e+03 -2.59277e+05 5.87832e+02 -1.45022e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50073e+04 -9.00147e+04 1.71317e+06 2.94431e+02 9.59599e+01 Constr. rmsd 2.95921e-06 DD step 47335999 vol min/aver 0.302 load imb.: force 7.9% pme mesh/force 1.098 Step Time 47336000 94672.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59700e+03 2.43669e+04 1.77769e+04 1.89991e+02 3.34569e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59485e+04 -2.52489e+03 -2.59151e+05 6.26557e+02 -1.44825e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46176e+04 -9.02072e+04 1.71306e+06 2.92345e+02 -2.84322e+02 Constr. rmsd 2.85448e-06 DD step 47336999 vol min/aver 0.307 load imb.: force 9.5% pme mesh/force 1.098 Step Time 47337000 94674.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40578e+03 2.38175e+04 1.78457e+04 2.15020e+02 3.45782e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58789e+04 -2.14100e+03 -2.59512e+05 6.21191e+02 -1.45412e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53233e+04 -9.00883e+04 1.71296e+06 2.96122e+02 2.96396e+01 Constr. rmsd 3.14706e-06 DD step 47337999 vol min/aver 0.328 load imb.: force 8.2% pme mesh/force 1.094 Step Time 47338000 94676.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44101e+03 2.44150e+04 1.80427e+04 1.60231e+02 3.49895e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62217e+04 -2.41416e+03 -2.59095e+05 5.92967e+02 -1.44137e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49022e+04 -8.92348e+04 1.71323e+06 2.93868e+02 8.61075e+01 Constr. rmsd 2.92003e-06 DD step 47338999 vol min/aver 0.313 load imb.: force 11.7% pme mesh/force 1.080 Step Time 47339000 94678.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53405e+03 2.43262e+04 1.80156e+04 2.15448e+02 3.43014e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60425e+04 -2.55413e+03 -2.58939e+05 6.09445e+02 -1.44320e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45536e+04 -8.97659e+04 1.71339e+06 2.92002e+02 1.34391e+01 Constr. rmsd 2.86395e-06 DD step 47339999 vol min/aver 0.312 load imb.: force 9.3% pme mesh/force 1.063 Step Time 47340000 94680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72499e+03 2.45904e+04 1.79320e+04 1.56687e+02 3.42486e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61805e+04 -2.27054e+03 -2.59372e+05 6.12480e+02 -1.44020e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55564e+04 -8.84640e+04 1.71341e+06 2.97370e+02 -2.70276e+02 Constr. rmsd 2.93070e-06 DD step 47340999 vol min/aver 0.318 load imb.: force 8.2% pme mesh/force 1.075 Step Time 47341000 94682.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47387e+03 2.45322e+04 1.78995e+04 1.59756e+02 3.42666e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59425e+04 -2.55840e+03 -2.58423e+05 6.35310e+02 -1.43912e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61447e+04 -8.77670e+04 1.71337e+06 3.00519e+02 -1.63965e+02 Constr. rmsd 2.98311e-06 DD step 47341999 vol min/aver 0.313 load imb.: force 11.6% pme mesh/force 1.086 Step Time 47342000 94684.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.77329e+03 2.43557e+04 1.79660e+04 2.06994e+02 3.54297e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61114e+04 -2.12046e+03 -2.58540e+05 6.06776e+02 -1.43098e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50621e+04 -8.80355e+04 1.71348e+06 2.94724e+02 1.67715e+02 Constr. rmsd 3.00333e-06 DD step 47342999 vol min/aver 0.303 load imb.: force 9.8% pme mesh/force 1.064 Step Time 47343000 94686.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54086e+03 2.39887e+04 1.78880e+04 1.84758e+02 3.42156e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61148e+04 -2.08601e+03 -2.59506e+05 6.20233e+02 -1.44833e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49248e+04 -8.99081e+04 1.71354e+06 2.93989e+02 3.34177e+01 Constr. rmsd 2.96122e-06 DD step 47343999 vol min/aver 0.318 load imb.: force 8.6% pme mesh/force 1.090 Step Time 47344000 94688.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37614e+03 2.44229e+04 1.79371e+04 2.10225e+02 3.48968e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61962e+04 -1.96280e+03 -2.59712e+05 5.91414e+02 -1.44451e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55750e+04 -8.88764e+04 1.71364e+06 2.97469e+02 6.65454e+02 Constr. rmsd 2.97129e-06 DD step 47344999 vol min/aver 0.319 load imb.: force 7.3% pme mesh/force 1.075 Step Time 47345000 94690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59487e+03 2.41695e+04 1.77961e+04 1.89356e+02 3.38856e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61557e+04 -2.02283e+03 -2.59443e+05 5.85609e+02 -1.44586e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58149e+04 -8.87711e+04 1.71348e+06 2.98753e+02 2.14154e+02 Constr. rmsd 3.00811e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47345999 vol min/aver 0.316! load imb.: force 10.0% pme mesh/force 1.049 Step Time 47346000 94692.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34609e+03 2.43450e+04 1.79628e+04 1.86316e+02 3.33603e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61474e+04 -1.84704e+03 -2.58755e+05 6.30108e+02 -1.43648e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48759e+04 -8.87723e+04 1.71337e+06 2.93728e+02 5.62361e+02 Constr. rmsd 2.94662e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47346999 vol min/aver 0.312! load imb.: force 14.1% pme mesh/force 1.039 Step Time 47347000 94694.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49343e+03 2.43638e+04 1.79544e+04 1.76321e+02 3.45333e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60754e+04 -2.00907e+03 -2.58975e+05 6.00731e+02 -1.43867e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54489e+04 -8.84182e+04 1.71337e+06 2.96795e+02 1.98540e+02 Constr. rmsd 3.02283e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47347999 vol min/aver 0.336! load imb.: force 12.1% pme mesh/force 1.042 Step Time 47348000 94696.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53116e+03 2.47328e+04 1.78107e+04 1.90376e+02 3.29057e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59559e+04 -2.21757e+03 -2.58522e+05 6.28290e+02 -1.43600e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54300e+04 -8.81700e+04 1.71338e+06 2.96693e+02 -3.27014e+02 Constr. rmsd 2.98962e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 47348999 vol min/aver 0.354! load imb.: force 9.5% pme mesh/force 1.073 Step Time 47349000 94698.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59906e+03 2.50377e+04 1.76615e+04 2.15646e+02 3.18796e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61913e+04 -2.30623e+03 -2.58604e+05 5.99898e+02 -1.43417e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56764e+04 -8.77410e+04 1.71359e+06 2.98012e+02 -8.25539e+02 Constr. rmsd 3.05491e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47349999 vol min/aver 0.329! load imb.: force 12.6% pme mesh/force 1.030 Step Time 47350000 94700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37032e+03 2.44183e+04 1.76658e+04 2.04065e+02 3.46837e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62559e+04 -2.19373e+03 -2.59366e+05 5.98229e+02 -1.44578e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54431e+04 -8.91353e+04 1.71362e+06 2.96764e+02 4.73329e+02 Constr. rmsd 3.04939e-06 DD step 47350999 vol min/aver 0.306 load imb.: force 8.4% pme mesh/force 1.093 Step Time 47351000 94702.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38690e+03 2.45937e+04 1.78882e+04 2.02931e+02 3.39481e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61275e+04 -1.74972e+03 -2.59088e+05 5.97400e+02 -1.43647e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51663e+04 -8.84805e+04 1.71364e+06 2.95282e+02 3.35542e+02 Constr. rmsd 3.20273e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47351999 vol min/aver 0.327! load imb.: force 13.8% pme mesh/force 1.102 Step Time 47352000 94704.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48640e+03 2.45512e+04 1.77924e+04 2.08415e+02 3.42416e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61981e+04 -1.76712e+03 -2.59258e+05 6.25252e+02 -1.43739e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59069e+04 -8.78324e+04 1.71374e+06 2.99246e+02 3.62151e+02 Constr. rmsd 2.94883e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47352999 vol min/aver 0.323! load imb.: force 10.7% pme mesh/force 1.106 Step Time 47353000 94706.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43108e+03 2.42482e+04 1.78387e+04 1.67156e+02 3.42262e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60910e+04 -2.58233e+03 -2.58270e+05 6.11515e+02 -1.44042e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64206e+04 -8.76212e+04 1.71375e+06 3.01996e+02 -2.04873e+02 Constr. rmsd 3.13729e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47353999 vol min/aver 0.306! load imb.: force 10.6% pme mesh/force 1.103 Step Time 47354000 94708.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58871e+03 2.39676e+04 1.78485e+04 1.62768e+02 3.47545e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63585e+04 -3.09206e+03 -2.58157e+05 5.97445e+02 -1.44251e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49234e+04 -8.93271e+04 1.71392e+06 2.93982e+02 -1.67126e+02 Constr. rmsd 2.89335e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47354999 vol min/aver 0.358! load imb.: force 8.6% pme mesh/force 1.068 Step Time 47355000 94710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60571e+03 2.44463e+04 1.78058e+04 1.63172e+02 3.35192e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60616e+04 -2.31108e+03 -2.58381e+05 6.09163e+02 -1.43649e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52290e+04 -8.84198e+04 1.71382e+06 2.95617e+02 7.23102e+01 Constr. rmsd 3.02466e-06 DD step 47355999 vol min/aver 0.352 load imb.: force 9.2% pme mesh/force 1.077 Step Time 47356000 94712.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57038e+03 2.45255e+04 1.78895e+04 1.93774e+02 3.51416e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62847e+04 -2.63382e+03 -2.58678e+05 6.29755e+02 -1.43704e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55880e+04 -8.81162e+04 1.71401e+06 2.97539e+02 1.04854e+02 Constr. rmsd 2.94543e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47356999 vol min/aver 0.337! load imb.: force 9.0% pme mesh/force 1.122 Step Time 47357000 94714.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44024e+03 2.43132e+04 1.78607e+04 2.08754e+02 3.43818e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62143e+04 -2.23233e+03 -2.58907e+05 6.17164e+02 -1.44046e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61364e+04 -8.79100e+04 1.71403e+06 3.00474e+02 -8.70677e+01 Constr. rmsd 3.32355e-06 DD step 47357999 vol min/aver 0.317 load imb.: force 9.4% pme mesh/force 1.084 Step Time 47358000 94716.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42752e+03 2.43389e+04 1.77876e+04 2.06307e+02 3.45577e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60748e+04 -2.11819e+03 -2.58307e+05 6.06612e+02 -1.43528e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54175e+04 -8.81104e+04 1.71400e+06 2.96626e+02 7.97652e+01 Constr. rmsd 3.09244e-06 DD step 47358999 vol min/aver 0.319 load imb.: force 10.0% pme mesh/force 1.074 Step Time 47359000 94718.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52029e+03 2.41260e+04 1.76565e+04 1.75512e+02 3.39382e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60800e+04 -2.56910e+03 -2.58571e+05 6.20560e+02 -1.44568e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53043e+04 -8.92635e+04 1.71410e+06 2.96021e+02 1.62087e+02 Constr. rmsd 3.00454e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47359999 vol min/aver 0.323! load imb.: force 11.1% pme mesh/force 1.119 Step Time 47360000 94720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64959e+03 2.41000e+04 1.77696e+04 1.70324e+02 3.49638e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64875e+04 -2.74965e+03 -2.58868e+05 6.44964e+02 -1.44299e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52530e+04 -8.90459e+04 1.71415e+06 2.95746e+02 2.62631e+01 Constr. rmsd 2.96521e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47360999 vol min/aver 0.324! load imb.: force 8.4% pme mesh/force 1.087 Step Time 47361000 94722.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51695e+03 2.45816e+04 1.76737e+04 1.76970e+02 3.31966e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62041e+04 -2.55036e+03 -2.59179e+05 5.93887e+02 -1.44662e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48499e+04 -8.98124e+04 1.71420e+06 2.93588e+02 -1.34860e+02 Constr. rmsd 3.06622e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47361999 vol min/aver 0.328! load imb.: force 10.8% pme mesh/force 1.120 Step Time 47362000 94724.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40017e+03 2.38643e+04 1.79314e+04 1.84683e+02 3.51246e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60171e+04 -2.08335e+03 -2.59891e+05 6.17170e+02 -1.45447e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46335e+04 -9.08134e+04 1.71427e+06 2.92430e+02 8.38706e+01 Constr. rmsd 3.08855e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47362999 vol min/aver 0.336! load imb.: force 8.4% pme mesh/force 1.107 Step Time 47363000 94726.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50788e+03 2.42040e+04 1.81306e+04 1.77946e+02 3.36019e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58753e+04 -2.34297e+03 -2.59228e+05 6.16197e+02 -1.44699e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56618e+04 -8.90375e+04 1.71416e+06 2.97934e+02 -7.18660e+02 Constr. rmsd 2.90176e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47363999 vol min/aver 0.328! load imb.: force 15.2% pme mesh/force 1.070 Step Time 47364000 94728.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44289e+03 2.41592e+04 1.79822e+04 1.63172e+02 3.45234e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57773e+04 -2.57235e+03 -2.58758e+05 6.47706e+02 -1.44706e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58626e+04 -8.88432e+04 1.71418e+06 2.99009e+02 -4.61936e+01 Constr. rmsd 3.01589e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47364999 vol min/aver 0.328! load imb.: force 10.1% pme mesh/force 1.085 Step Time 47365000 94730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.76887e+03 2.45462e+04 1.79026e+04 1.40536e+02 3.38699e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58935e+04 -2.07613e+03 -2.58545e+05 6.88657e+02 -1.43294e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52939e+04 -8.80002e+04 1.71412e+06 2.95965e+02 -2.46051e+02 Constr. rmsd 3.05298e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47365999 vol min/aver 0.333! load imb.: force 10.3% pme mesh/force 1.037 Step Time 47366000 94732.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59810e+03 2.45570e+04 1.80777e+04 1.87668e+02 3.43115e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58785e+04 -2.86974e+03 -2.58220e+05 6.28755e+02 -1.43731e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52620e+04 -8.84692e+04 1.71414e+06 2.95794e+02 -2.79119e+02 Constr. rmsd 3.00026e-06 DD step 47366999 vol min/aver 0.334 load imb.: force 11.2% pme mesh/force 1.092 Step Time 47367000 94734.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60997e+03 2.41974e+04 1.79565e+04 1.98838e+02 3.39841e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57462e+04 -2.66550e+03 -2.58009e+05 6.38959e+02 -1.43928e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55289e+04 -8.83993e+04 1.71412e+06 2.97223e+02 -2.35621e+02 Constr. rmsd 3.09736e-06 DD step 47367999 vol min/aver 0.330 load imb.: force 9.3% pme mesh/force 1.051 Step Time 47368000 94736.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39712e+03 2.44600e+04 1.81528e+04 2.04752e+02 3.49731e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57197e+04 -1.91425e+03 -2.59161e+05 6.23236e+02 -1.44020e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53431e+04 -8.86772e+04 1.71420e+06 2.96228e+02 5.12114e+02 Constr. rmsd 2.93908e-06 DD step 47368999 vol min/aver 0.346 load imb.: force 8.7% pme mesh/force 1.093 Step Time 47369000 94738.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59197e+03 2.41899e+04 1.78155e+04 1.89288e+02 3.37631e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55575e+04 -2.01788e+03 -2.58644e+05 6.03270e+02 -1.44339e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58073e+04 -8.85313e+04 1.71434e+06 2.98713e+02 1.20839e+02 Constr. rmsd 2.92503e-06 DD step 47369999 vol min/aver 0.365 load imb.: force 8.1% pme mesh/force 1.082 Step Time 47370000 94740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56452e+03 2.46906e+04 1.79680e+04 1.57323e+02 3.45877e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55265e+04 -3.01638e+03 -2.57253e+05 6.14930e+02 -1.43289e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55687e+04 -8.77202e+04 1.71431e+06 2.97436e+02 -3.70139e+02 Constr. rmsd 3.08821e-06 DD step 47370999 vol min/aver 0.340 load imb.: force 8.2% pme mesh/force 1.075 Step Time 47371000 94742.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37791e+03 2.41373e+04 1.77587e+04 1.72628e+02 3.36924e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56591e+04 -2.38181e+03 -2.58795e+05 5.88064e+02 -1.45114e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57373e+04 -8.93765e+04 1.71428e+06 2.98338e+02 -3.66577e+02 Constr. rmsd 2.93695e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47371999 vol min/aver 0.352! load imb.: force 8.9% pme mesh/force 1.075 Step Time 47372000 94744.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45655e+03 2.44899e+04 1.79275e+04 1.77665e+02 3.37800e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56445e+04 -2.52155e+03 -2.58294e+05 6.06339e+02 -1.44135e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58811e+04 -8.82539e+04 1.71451e+06 2.99108e+02 -8.99443e+01 Constr. rmsd 3.00537e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47372999 vol min/aver 0.342! load imb.: force 10.6% pme mesh/force 1.085 Step Time 47373000 94746.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49766e+03 2.41910e+04 1.77389e+04 1.78739e+02 3.31175e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56069e+04 -1.82805e+03 -2.59299e+05 5.99000e+02 -1.45003e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49999e+04 -9.00030e+04 1.71449e+06 2.94391e+02 -4.18503e+02 Constr. rmsd 3.00838e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47373999 vol min/aver 0.346! load imb.: force 12.4% pme mesh/force 1.115 Step Time 47374000 94748.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55958e+03 2.39862e+04 1.79642e+04 1.48132e+02 3.37581e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55713e+04 -2.45694e+03 -2.58848e+05 6.07260e+02 -1.45092e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57207e+04 -8.93714e+04 1.71462e+06 2.98249e+02 -4.83079e+02 Constr. rmsd 3.02308e-06 DD step 47374999 vol min/aver 0.338 load imb.: force 12.8% pme mesh/force 1.054 Step Time 47375000 94750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52207e+03 2.42919e+04 1.78905e+04 1.69455e+02 3.42456e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57300e+04 -1.60821e+03 -2.59967e+05 6.27547e+02 -1.44919e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60163e+04 -8.89025e+04 1.71479e+06 2.99832e+02 2.28076e+02 Constr. rmsd 2.92650e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47375999 vol min/aver 0.336! load imb.: force 14.7% pme mesh/force 1.057 Step Time 47376000 94752.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47992e+03 2.43478e+04 1.81275e+04 1.81321e+02 3.49389e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56928e+04 -2.49646e+03 -2.59044e+05 6.77330e+02 -1.44540e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52954e+04 -8.92446e+04 1.71477e+06 2.95973e+02 -1.31714e+02 Constr. rmsd 3.22376e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47376999 vol min/aver 0.353! load imb.: force 11.4% pme mesh/force 1.084 Step Time 47377000 94754.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39417e+03 2.46163e+04 1.78538e+04 2.17303e+02 3.39605e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56135e+04 -2.40429e+03 -2.58884e+05 5.89701e+02 -1.44607e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55405e+04 -8.90668e+04 1.71475e+06 2.97285e+02 2.63514e+02 Constr. rmsd 3.06772e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47377999 vol min/aver 0.354! load imb.: force 7.5% pme mesh/force 1.092 Step Time 47378000 94756.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50745e+03 2.40147e+04 1.80064e+04 1.74580e+02 3.51019e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57884e+04 -2.33604e+03 -2.58984e+05 6.17506e+02 -1.44700e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43149e+04 -9.03856e+04 1.71488e+06 2.90725e+02 -4.22065e+01 Constr. rmsd 2.87016e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47378999 vol min/aver 0.330! load imb.: force 7.8% pme mesh/force 1.061 Step Time 47379000 94758.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43958e+03 2.44895e+04 1.78436e+04 2.13340e+02 3.41294e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59590e+04 -2.37892e+03 -2.59438e+05 6.40901e+02 -1.44818e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49223e+04 -8.98954e+04 1.71500e+06 2.93976e+02 3.83904e+01 Constr. rmsd 2.77354e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47379999 vol min/aver 0.337! load imb.: force 10.1% pme mesh/force 1.108 Step Time 47380000 94760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37321e+03 2.43028e+04 1.77711e+04 1.45323e+02 3.35118e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57801e+04 -2.08928e+03 -2.59801e+05 6.09539e+02 -1.45557e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48337e+04 -9.07235e+04 1.71489e+06 2.93501e+02 9.30224e+01 Constr. rmsd 2.88054e-06 DD step 47380999 vol min/aver 0.355 load imb.: force 9.9% pme mesh/force 1.096 Step Time 47381000 94762.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42925e+03 2.46300e+04 1.78792e+04 1.81769e+02 3.39328e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58327e+04 -2.60103e+03 -2.59234e+05 6.49778e+02 -1.44839e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55781e+04 -8.92610e+04 1.71502e+06 2.97486e+02 -1.04316e+02 Constr. rmsd 3.00233e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47381999 vol min/aver 0.354! load imb.: force 9.3% pme mesh/force 1.097 Step Time 47382000 94764.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46562e+03 2.45551e+04 1.76837e+04 2.03100e+02 3.49412e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61076e+04 -2.12010e+03 -2.59866e+05 6.45762e+02 -1.44831e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50437e+04 -8.97873e+04 1.71504e+06 2.94625e+02 3.38108e+01 Constr. rmsd 2.83175e-06 DD step 47382999 vol min/aver 0.346 load imb.: force 16.3% pme mesh/force 1.025 Step Time 47383000 94766.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59264e+03 2.42373e+04 1.78245e+04 2.20400e+02 3.41488e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58184e+04 -1.88151e+03 -2.59184e+05 6.48108e+02 -1.44310e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44294e+04 -8.98803e+04 1.71492e+06 2.91337e+02 -9.98243e+01 Constr. rmsd 2.86174e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47383999 vol min/aver 0.354! load imb.: force 9.4% pme mesh/force 1.088 Step Time 47384000 94768.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23975e+03 2.40776e+04 1.78426e+04 2.00845e+02 3.56111e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60791e+04 -2.11407e+03 -2.59651e+05 6.63526e+02 -1.45100e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42933e+04 -9.08072e+04 1.71500e+06 2.90609e+02 4.40212e+02 Constr. rmsd 2.93707e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47384999 vol min/aver 0.347! load imb.: force 9.5% pme mesh/force 1.075 Step Time 47385000 94770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43647e+03 2.43993e+04 1.77706e+04 2.08776e+02 3.50057e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59653e+04 -2.73064e+03 -2.58623e+05 6.30671e+02 -1.44442e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51542e+04 -8.92874e+04 1.71509e+06 2.95217e+02 -8.68916e+01 Constr. rmsd 2.98184e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 47385999 vol min/aver 0.348! load imb.: force 8.6% pme mesh/force 1.081 Step Time 47386000 94772.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49993e+03 2.47302e+04 1.79936e+04 1.60768e+02 3.51892e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58309e+04 -3.00421e+03 -2.58209e+05 6.18808e+02 -1.43860e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60561e+04 -8.78044e+04 1.71513e+06 3.00044e+02 -4.92965e+01 Constr. rmsd 3.11616e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47386999 vol min/aver 0.333! load imb.: force 9.1% pme mesh/force 1.071 Step Time 47387000 94774.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46466e+03 2.43693e+04 1.75835e+04 1.99828e+02 3.45497e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61634e+04 -3.40314e+03 -2.57570e+05 6.21039e+02 -1.44116e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51074e+04 -8.90090e+04 1.71521e+06 2.94966e+02 1.00651e+02 Constr. rmsd 2.91998e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47387999 vol min/aver 0.313! load imb.: force 14.0% pme mesh/force 1.088 Step Time 47388000 94776.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38817e+03 2.40221e+04 1.78518e+04 2.03901e+02 3.34092e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61598e+04 -2.98566e+03 -2.59505e+05 6.15862e+02 -1.45908e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49077e+04 -9.10001e+04 1.71541e+06 2.93897e+02 -5.31681e+02 Constr. rmsd 3.04942e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47388999 vol min/aver 0.320! load imb.: force 12.0% pme mesh/force 1.100 Step Time 47389000 94778.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37811e+03 2.40969e+04 1.77833e+04 2.17638e+02 3.43280e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62799e+04 -2.47522e+03 -2.59936e+05 6.13646e+02 -1.45608e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43422e+04 -9.12662e+04 1.71551e+06 2.90871e+02 2.15278e+02 Constr. rmsd 2.91351e-06 DD step 47389999 vol min/aver 0.322 load imb.: force 7.3% pme mesh/force 1.127 Step Time 47390000 94780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49315e+03 2.45525e+04 1.79055e+04 1.95836e+02 3.55510e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61078e+04 -3.00700e+03 -2.58909e+05 5.60062e+02 -1.44546e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48427e+04 -8.97030e+04 1.71557e+06 2.93550e+02 -7.04826e+01 Constr. rmsd 3.02745e-06 DD step 47390999 vol min/aver 0.327 load imb.: force 14.6% pme mesh/force 1.063 Step Time 47391000 94782.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44615e+03 2.45405e+04 1.78553e+04 1.98577e+02 3.47304e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59893e+04 -2.07721e+03 -2.59289e+05 6.05971e+02 -1.44258e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53691e+04 -8.88886e+04 1.71553e+06 2.96367e+02 1.98279e+02 Constr. rmsd 3.00347e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47391999 vol min/aver 0.329! load imb.: force 10.5% pme mesh/force 1.139 Step Time 47392000 94784.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55923e+03 2.43777e+04 1.78410e+04 1.86218e+02 3.49322e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62157e+04 -2.51742e+03 -2.59686e+05 6.45954e+02 -1.44884e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56402e+04 -8.92439e+04 1.71564e+06 2.97818e+02 2.42837e+02 Constr. rmsd 2.94973e-06 DD step 47392999 vol min/aver 0.336 load imb.: force 10.4% pme mesh/force 1.110 Step Time 47393000 94786.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58213e+03 2.46258e+04 1.79332e+04 2.16578e+02 3.44210e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61377e+04 -2.36805e+03 -2.59227e+05 6.50981e+02 -1.44007e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49362e+04 -8.90704e+04 1.71562e+06 2.94050e+02 -4.83696e+01 Constr. rmsd 2.90005e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 47393999 vol min/aver 0.361! load imb.: force 21.7% pme mesh/force 1.003 Step Time 47394000 94788.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37657e+03 2.40152e+04 1.77820e+04 2.37878e+02 3.47753e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62450e+04 -1.86259e+03 -2.60503e+05 6.28774e+02 -1.45602e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52815e+04 -9.03206e+04 1.71554e+06 2.95899e+02 1.22736e+02 Constr. rmsd 3.02787e-06 DD step 47394999 vol min/aver 0.353 load imb.: force 15.3% pme mesh/force 1.100 Step Time 47395000 94790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.73577e+03 2.37989e+04 1.78963e+04 1.96692e+02 3.45520e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59889e+04 -3.05187e+03 -2.58600e+05 6.10282e+02 -1.44970e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53540e+04 -8.96158e+04 1.71550e+06 2.96286e+02 -3.88604e+02 Constr. rmsd 2.93868e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47395999 vol min/aver 0.382! load imb.: force 16.7% pme mesh/force 1.142 Step Time 47396000 94792.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41967e+03 2.42338e+04 1.79702e+04 1.58830e+02 3.41908e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61085e+04 -2.85595e+03 -2.58546e+05 6.46379e+02 -1.44445e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52722e+04 -8.91731e+04 1.71548e+06 2.95848e+02 3.22220e+02 Constr. rmsd 3.02279e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 47396999 vol min/aver 0.373! load imb.: force 14.9% pme mesh/force 1.052 Step Time 47397000 94794.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47652e+03 2.41923e+04 1.78760e+04 1.84355e+02 3.46598e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61300e+04 -2.54956e+03 -2.58551e+05 6.10001e+02 -1.44165e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55098e+04 -8.86553e+04 1.71546e+06 2.97120e+02 -1.29814e+02 Constr. rmsd 3.02747e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 47397999 vol min/aver 0.373! load imb.: force 21.6% pme mesh/force 1.004 Step Time 47398000 94796.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55732e+03 2.43901e+04 1.78610e+04 2.02195e+02 3.42926e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61434e+04 -1.85108e+03 -2.59048e+05 6.36747e+02 -1.43679e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54450e+04 -8.82344e+04 1.71549e+06 2.96774e+02 2.66258e+02 Constr. rmsd 2.96861e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47398999 vol min/aver 0.358! load imb.: force 15.5% pme mesh/force 1.040 Step Time 47399000 94798.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43817e+03 2.46414e+04 1.79461e+04 1.99964e+02 3.41770e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62480e+04 -2.59355e+03 -2.58082e+05 6.25623e+02 -1.43158e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51592e+04 -8.79993e+04 1.71552e+06 2.95244e+02 2.50858e+02 Constr. rmsd 2.90148e-06 DD step 47399999 vol min/aver 0.343 load imb.: force 14.5% pme mesh/force 1.080 Step Time 47400000 94800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56331e+03 2.42609e+04 1.78325e+04 1.72892e+02 3.26927e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61826e+04 -2.40446e+03 -2.58764e+05 6.14324e+02 -1.44272e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58543e+04 -8.84180e+04 1.71555e+06 2.98964e+02 -6.01034e+02 Constr. rmsd 3.30653e-06 DD step 47400999 vol min/aver 0.362 load imb.: force 14.0% pme mesh/force 1.023 Step Time 47401000 94802.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51803e+03 2.43818e+04 1.78335e+04 1.86331e+02 3.48227e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60838e+04 -2.75968e+03 -2.58693e+05 6.01852e+02 -1.44365e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49729e+04 -8.93919e+04 1.71564e+06 2.94247e+02 9.51586e+01 Constr. rmsd 3.03764e-06 DD step 47401999 vol min/aver 0.340 load imb.: force 14.8% pme mesh/force 1.067 Step Time 47402000 94804.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35418e+03 2.45874e+04 1.78569e+04 1.93324e+02 3.31427e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61253e+04 -2.23692e+03 -2.59381e+05 6.38340e+02 -1.44548e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53469e+04 -8.92015e+04 1.71580e+06 2.96248e+02 -2.71538e+02 Constr. rmsd 2.97748e-06 DD step 47402999 vol min/aver 0.286 load imb.: force 18.2% pme mesh/force 1.024 Step Time 47403000 94806.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60263e+03 2.38733e+04 1.77737e+04 1.97611e+02 3.45090e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63917e+04 -2.03359e+03 -2.59764e+05 5.45036e+02 -1.44963e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49393e+04 -9.00235e+04 1.71570e+06 2.94067e+02 1.45546e+02 Constr. rmsd 2.97604e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47403999 vol min/aver 0.339! load imb.: force 14.9% pme mesh/force 1.089 Step Time 47404000 94808.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49492e+03 2.43237e+04 1.78851e+04 1.81499e+02 3.46475e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63576e+04 -1.79103e+03 -2.60322e+05 6.48943e+02 -1.44756e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45033e+04 -9.02532e+04 1.71581e+06 2.91733e+02 -4.78270e+00 Constr. rmsd 3.12073e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47404999 vol min/aver 0.380! load imb.: force 21.6% pme mesh/force 1.010 Step Time 47405000 94810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39343e+03 2.40261e+04 1.78368e+04 1.60382e+02 3.47813e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62645e+04 -2.24067e+03 -2.60128e+05 5.78048e+02 -1.45631e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52636e+04 -9.03671e+04 1.71592e+06 2.95803e+02 7.75049e+01 Constr. rmsd 3.18146e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47405999 vol min/aver 0.380! load imb.: force 12.4% pme mesh/force 1.101 Step Time 47406000 94812.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53510e+03 2.42916e+04 1.78353e+04 1.80597e+02 3.46344e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60283e+04 -3.20192e+03 -2.58495e+05 6.02160e+02 -1.44760e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47862e+04 -8.99741e+04 1.71584e+06 2.93247e+02 7.42927e+00 Constr. rmsd 3.10156e-06 DD step 47406999 vol min/aver 0.375 load imb.: force 15.7% pme mesh/force 1.040 Step Time 47407000 94814.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45107e+03 2.36854e+04 1.79719e+04 1.78621e+02 3.53980e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63792e+04 -2.00336e+03 -2.59499e+05 5.63092e+02 -1.44733e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53486e+04 -8.93844e+04 1.71591e+06 2.96257e+02 2.53973e+02 Constr. rmsd 3.03786e-06 DD step 47407999 vol min/aver 0.356 load imb.: force 14.0% pme mesh/force 1.084 Step Time 47408000 94816.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52497e+03 2.39828e+04 1.77927e+04 1.92168e+02 3.41807e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62410e+04 -2.33657e+03 -2.59415e+05 5.63472e+02 -1.45036e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53498e+04 -8.96863e+04 1.71586e+06 2.96264e+02 3.01134e+02 Constr. rmsd 3.06128e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47408999 vol min/aver 0.352! load imb.: force 18.0% pme mesh/force 1.013 Step Time 47409000 94818.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53097e+03 2.42384e+04 1.79977e+04 1.96780e+02 3.47970e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59660e+04 -2.37566e+03 -2.58529e+05 5.77543e+02 -1.43917e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55547e+04 -8.83625e+04 1.71593e+06 2.97361e+02 2.87116e+02 Constr. rmsd 3.05649e-06 DD step 47409999 vol min/aver 0.344 load imb.: force 10.4% pme mesh/force 1.073 Step Time 47410000 94820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43748e+03 2.45222e+04 1.78354e+04 1.87556e+02 3.36044e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60829e+04 -2.09902e+03 -2.58853e+05 6.13282e+02 -1.43913e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53969e+04 -8.85158e+04 1.71594e+06 2.96516e+02 -2.30817e+02 Constr. rmsd 2.94130e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47410999 vol min/aver 0.325! load imb.: force 19.8% pme mesh/force 1.022 Step Time 47411000 94822.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45465e+03 2.42721e+04 1.77260e+04 2.01594e+02 3.36060e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60829e+04 -2.03460e+03 -2.58817e+05 6.07561e+02 -1.44146e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57720e+04 -8.83739e+04 1.71576e+06 2.98524e+02 4.24789e+02 Constr. rmsd 2.96685e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47411999 vol min/aver 0.352! load imb.: force 11.5% pme mesh/force 1.077 Step Time 47412000 94824.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51511e+03 2.43025e+04 1.77736e+04 1.82950e+02 3.44895e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58854e+04 -2.89295e+03 -2.57804e+05 6.63068e+02 -1.43926e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54360e+04 -8.84899e+04 1.71605e+06 2.96725e+02 -5.00520e+01 Constr. rmsd 3.06038e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47412999 vol min/aver 0.368! load imb.: force 10.6% pme mesh/force 1.116 Step Time 47413000 94826.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40477e+03 2.44133e+04 1.78953e+04 1.87199e+02 3.47143e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60340e+04 -2.07324e+03 -2.60102e+05 6.32544e+02 -1.45137e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51321e+04 -9.00050e+04 1.71618e+06 2.95099e+02 2.89123e+02 Constr. rmsd 3.05032e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47413999 vol min/aver 0.371! load imb.: force 20.9% pme mesh/force 1.019 Step Time 47414000 94828.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33480e+03 2.41376e+04 1.77570e+04 2.05108e+02 3.41406e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57501e+04 -2.88084e+03 -2.58736e+05 6.06116e+02 -1.45412e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56292e+04 -8.97830e+04 1.71631e+06 2.97759e+02 -3.22937e+02 Constr. rmsd 3.07370e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 47414999 vol min/aver 0.387! load imb.: force 18.2% pme mesh/force 0.948 Step Time 47415000 94830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44356e+03 2.40868e+04 1.80703e+04 2.05345e+02 3.44660e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58910e+04 -3.03533e+03 -2.58783e+05 6.41048e+02 -1.45034e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56281e+04 -8.94059e+04 1.71643e+06 2.97754e+02 3.11260e+02 Constr. rmsd 2.92869e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47415999 vol min/aver 0.356! load imb.: force 12.2% pme mesh/force 1.088 Step Time 47416000 94832.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55086e+03 2.41024e+04 1.80130e+04 2.21021e+02 3.52854e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57726e+04 -2.59954e+03 -2.59398e+05 5.85788e+02 -1.45223e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47411e+04 -9.04820e+04 1.71644e+06 2.93006e+02 1.69626e+02 Constr. rmsd 2.95958e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47416999 vol min/aver 0.345! load imb.: force 10.5% pme mesh/force 1.074 Step Time 47417000 94834.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.81533e+03 2.43674e+04 1.78094e+04 1.86812e+02 3.37187e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57126e+04 -2.36928e+03 -2.59097e+05 5.97486e+02 -1.44606e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52450e+04 -8.93606e+04 1.71642e+06 2.95703e+02 -1.30818e+02 Constr. rmsd 3.08839e-06 DD step 47417999 vol min/aver 0.346 load imb.: force 13.0% pme mesh/force 1.091 Step Time 47418000 94836.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66675e+03 2.42667e+04 1.76698e+04 2.07646e+02 3.37223e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59472e+04 -2.76988e+03 -2.58713e+05 5.89559e+02 -1.44763e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61745e+04 -8.85883e+04 1.71645e+06 3.00678e+02 -2.61399e+02 Constr. rmsd 2.99384e-06 DD step 47418999 vol min/aver 0.349 load imb.: force 10.7% pme mesh/force 1.091 Step Time 47419000 94838.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67184e+03 2.40172e+04 1.76841e+04 1.88161e+02 3.55100e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59550e+04 -2.85889e+03 -2.59059e+05 6.32103e+02 -1.45218e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46771e+04 -9.05414e+04 1.71658e+06 2.92663e+02 -2.25269e+02 Constr. rmsd 2.92591e-06 DD step 47419999 vol min/aver 0.359 load imb.: force 9.9% pme mesh/force 1.110 Step Time 47420000 94840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49807e+03 2.43157e+04 1.78897e+04 1.68125e+02 3.46501e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59206e+04 -2.67182e+03 -2.58392e+05 6.10051e+02 -1.44196e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51453e+04 -8.90511e+04 1.71664e+06 2.95169e+02 1.18568e+02 Constr. rmsd 3.04889e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47420999 vol min/aver 0.357! load imb.: force 10.4% pme mesh/force 1.118 Step Time 47421000 94842.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42818e+03 2.40651e+04 1.79744e+04 1.99759e+02 3.47764e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58378e+04 -2.69923e+03 -2.59057e+05 5.79733e+02 -1.45194e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52727e+04 -8.99211e+04 1.71663e+06 2.95851e+02 3.64119e+02 Constr. rmsd 2.99481e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 47421999 vol min/aver 0.337! load imb.: force 15.0% pme mesh/force 0.996 Step Time 47422000 94844.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49442e+03 2.45404e+04 1.77416e+04 1.78189e+02 3.58965e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58266e+04 -2.71647e+03 -2.58182e+05 6.41398e+02 -1.43886e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55819e+04 -8.83042e+04 1.71668e+06 2.97506e+02 5.60543e+02 Constr. rmsd 2.92622e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 47422999 vol min/aver 0.349! load imb.: force 19.7% pme mesh/force 1.008 Step Time 47423000 94846.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58396e+03 2.40992e+04 1.77830e+04 1.59414e+02 3.56400e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59996e+04 -2.22357e+03 -2.59252e+05 5.96203e+02 -1.44691e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56160e+04 -8.90745e+04 1.71673e+06 2.97689e+02 5.36061e+02 Constr. rmsd 2.96086e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47423999 vol min/aver 0.324! load imb.: force 16.0% pme mesh/force 1.041 Step Time 47424000 94848.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39931e+03 2.43147e+04 1.78494e+04 1.89752e+02 3.38350e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58433e+04 -2.35027e+03 -2.58446e+05 6.31430e+02 -1.44184e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56246e+04 -8.85598e+04 1.71658e+06 2.97735e+02 -2.14518e+02 Constr. rmsd 3.09274e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47424999 vol min/aver 0.245! load imb.: force 12.3% pme mesh/force 1.068 Step Time 47425000 94850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46611e+03 2.45148e+04 1.77895e+04 1.65748e+02 3.49758e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59639e+04 -2.90192e+03 -2.58708e+05 5.91200e+02 -1.44621e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53557e+04 -8.92650e+04 1.71655e+06 2.96296e+02 1.00456e+02 Constr. rmsd 3.01755e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 47425999 vol min/aver 0.340! load imb.: force 21.1% pme mesh/force 0.995 Step Time 47426000 94852.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51956e+03 2.44489e+04 1.77456e+04 1.70087e+02 3.42626e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57344e+04 -2.33220e+03 -2.58924e+05 6.14708e+02 -1.44597e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62210e+04 -8.83756e+04 1.71663e+06 3.00927e+02 -1.58618e+02 Constr. rmsd 3.06225e-06 DD step 47426999 vol min/aver 0.365 load imb.: force 18.4% pme mesh/force 1.034 Step Time 47427000 94854.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69220e+03 2.43442e+04 1.77346e+04 1.85360e+02 3.39172e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57277e+04 -2.00980e+03 -2.59439e+05 5.73476e+02 -1.44799e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50581e+04 -8.97413e+04 1.71669e+06 2.94703e+02 -1.59250e+02 Constr. rmsd 3.01237e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47427999 vol min/aver 0.332! load imb.: force 25.0% pme mesh/force 0.990 Step Time 47428000 94856.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53658e+03 2.44490e+04 1.77203e+04 1.81748e+02 3.35158e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58141e+04 -2.14182e+03 -2.59271e+05 6.01373e+02 -1.44758e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49892e+04 -8.97692e+04 1.71670e+06 2.94334e+02 -1.69557e+02 Constr. rmsd 3.10432e-06 DD step 47428999 vol min/aver 0.341 load imb.: force 20.2% pme mesh/force 1.112 Step Time 47429000 94858.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39772e+03 2.41208e+04 1.78219e+04 2.03136e+02 3.43555e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57730e+04 -2.40299e+03 -2.59172e+05 6.25723e+02 -1.45197e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56888e+04 -8.95082e+04 1.71679e+06 2.98078e+02 -1.50870e+02 Constr. rmsd 3.12081e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47429999 vol min/aver 0.331! load imb.: force 22.6% pme mesh/force 1.005 Step Time 47430000 94860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55282e+03 2.44847e+04 1.80147e+04 1.63556e+02 3.51951e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58510e+04 -3.13848e+03 -2.57874e+05 6.06740e+02 -1.43820e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54011e+04 -8.84185e+04 1.71682e+06 2.96539e+02 -5.02034e+02 Constr. rmsd 3.08325e-06 DD step 47430999 vol min/aver 0.308 load imb.: force 21.1% pme mesh/force 0.988 Step Time 47431000 94862.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38962e+03 2.45985e+04 1.78810e+04 2.13110e+02 3.48440e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60008e+04 -2.45106e+03 -2.58522e+05 6.25112e+02 -1.43781e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59856e+04 -8.77954e+04 1.71686e+06 2.99667e+02 6.42831e+02 Constr. rmsd 3.08102e-06 DD step 47431999 vol min/aver 0.330 load imb.: force 26.0% pme mesh/force 1.007 Step Time 47432000 94864.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46922e+03 2.49584e+04 1.79916e+04 1.77424e+02 3.65668e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57178e+04 -2.89505e+03 -2.57180e+05 6.14339e+02 -1.42490e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.67396e+04 -8.57500e+04 1.71669e+06 3.03703e+02 -1.00270e+02 Constr. rmsd 3.09778e-06 DD step 47432999 vol min/aver 0.307 load imb.: force 20.3% pme mesh/force 0.992 Step Time 47433000 94866.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67263e+03 2.44588e+04 1.79114e+04 1.93540e+02 3.46564e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58007e+04 -3.06860e+03 -2.57230e+05 6.25774e+02 -1.43170e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53465e+04 -8.78234e+04 1.71659e+06 2.96246e+02 -6.22885e+02 Constr. rmsd 3.07005e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 47433999 vol min/aver 0.344! load imb.: force 21.0% pme mesh/force 0.997 Step Time 47434000 94868.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41259e+03 2.48862e+04 1.80089e+04 1.64522e+02 3.45832e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58337e+04 -2.72448e+03 -2.57783e+05 6.32871e+02 -1.43110e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54140e+04 -8.76961e+04 1.71685e+06 2.96607e+02 -7.53899e+01 Constr. rmsd 2.86809e-06 DD step 47434999 vol min/aver 0.358 load imb.: force 22.7% pme mesh/force 1.048 Step Time 47435000 94870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52770e+03 2.42248e+04 1.80375e+04 1.48736e+02 3.51309e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59495e+04 -2.86440e+03 -2.58568e+05 6.32948e+02 -1.44399e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51683e+04 -8.92304e+04 1.71691e+06 2.95293e+02 -1.98492e+02 Constr. rmsd 2.93796e-06 DD step 47435999 vol min/aver 0.322 load imb.: force 18.1% pme mesh/force 1.009 Step Time 47436000 94872.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47096e+03 2.44782e+04 1.76996e+04 1.65690e+02 3.43244e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58884e+04 -2.46401e+03 -2.57744e+05 6.37442e+02 -1.43436e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52815e+04 -8.81543e+04 1.71696e+06 2.95898e+02 -2.13302e+02 Constr. rmsd 3.01065e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47436999 vol min/aver 0.352! load imb.: force 19.3% pme mesh/force 1.049 Step Time 47437000 94874.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60973e+03 2.45754e+04 1.80198e+04 1.87322e+02 3.52210e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60942e+04 -2.89862e+03 -2.57964e+05 6.25205e+02 -1.43229e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55332e+04 -8.76958e+04 1.71695e+06 2.97245e+02 2.75798e+02 Constr. rmsd 2.95696e-06 DD step 47437999 vol min/aver 0.346 load imb.: force 11.5% pme mesh/force 1.102 Step Time 47438000 94876.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45576e+03 2.43823e+04 1.77950e+04 1.89016e+02 3.40140e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58048e+04 -2.61440e+03 -2.59153e+05 6.30644e+02 -1.45108e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57116e+04 -8.93967e+04 1.71705e+06 2.98201e+02 3.08197e+00 Constr. rmsd 2.93187e-06 DD step 47438999 vol min/aver 0.321 load imb.: force 24.6% pme mesh/force 1.002 Step Time 47439000 94878.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34258e+03 2.41469e+04 1.79101e+04 1.81996e+02 3.44896e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58240e+04 -2.20887e+03 -2.58677e+05 6.16105e+02 -1.44415e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58255e+04 -8.85896e+04 1.71708e+06 2.98810e+02 2.62514e+01 Constr. rmsd 3.06966e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47439999 vol min/aver 0.342! load imb.: force 10.9% pme mesh/force 1.158 Step Time 47440000 94880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59302e+03 2.45467e+04 1.79909e+04 1.78423e+02 3.36742e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55888e+04 -2.23585e+03 -2.58992e+05 5.92996e+02 -1.44370e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51393e+04 -8.92305e+04 1.71723e+06 2.95137e+02 -1.40529e+02 Constr. rmsd 2.99382e-06 DD step 47440999 vol min/aver 0.330 load imb.: force 21.4% pme mesh/force 1.015 Step Time 47441000 94882.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60649e+03 2.45521e+04 1.78812e+04 1.97437e+02 3.47748e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57791e+04 -3.05602e+03 -2.58017e+05 6.00315e+02 -1.43979e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50439e+04 -8.89353e+04 1.71735e+06 2.94627e+02 5.00147e+02 Constr. rmsd 3.10062e-06 DD step 47441999 vol min/aver 0.347 load imb.: force 16.1% pme mesh/force 1.077 Step Time 47442000 94884.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50138e+03 2.44326e+04 1.77912e+04 2.11119e+02 3.50579e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60786e+04 -2.40122e+03 -2.58943e+05 5.79436e+02 -1.44245e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57768e+04 -8.84677e+04 1.71730e+06 2.98550e+02 -1.60183e+02 Constr. rmsd 3.08436e-06 DD step 47442999 vol min/aver 0.337 load imb.: force 22.3% pme mesh/force 1.037 Step Time 47443000 94886.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35922e+03 2.45289e+04 1.78338e+04 1.83214e+02 3.52333e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59894e+04 -2.82642e+03 -2.58567e+05 6.23775e+02 -1.44352e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53808e+04 -8.89710e+04 1.71745e+06 2.96430e+02 5.20609e+02 Constr. rmsd 2.95133e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47443999 vol min/aver 0.339! load imb.: force 12.0% pme mesh/force 1.080 Step Time 47444000 94888.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55446e+03 2.48957e+04 1.79714e+04 1.65304e+02 3.54808e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60509e+04 -2.23621e+03 -2.58729e+05 6.38775e+02 -1.43140e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55761e+04 -8.75642e+04 1.71756e+06 2.97475e+02 4.74234e+02 Constr. rmsd 2.99604e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47444999 vol min/aver 0.341! load imb.: force 19.1% pme mesh/force 1.050 Step Time 47445000 94890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34022e+03 2.44843e+04 1.77797e+04 1.91199e+02 3.52108e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60884e+04 -3.13799e+03 -2.58899e+05 6.10191e+02 -1.45022e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50000e+04 -9.00221e+04 1.71760e+06 2.94392e+02 1.78525e+02 Constr. rmsd 2.84317e-06 DD step 47445999 vol min/aver 0.335 load imb.: force 12.3% pme mesh/force 1.084 Step Time 47446000 94892.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35282e+03 2.43316e+04 1.77601e+04 1.76246e+02 3.29956e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59236e+04 -2.67210e+03 -2.59724e+05 6.26696e+02 -1.45926e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45758e+04 -9.13500e+04 1.71767e+06 2.92121e+02 -3.99480e+02 Constr. rmsd 2.85081e-06 DD step 47446999 vol min/aver 0.331 load imb.: force 19.8% pme mesh/force 1.047 Step Time 47447000 94894.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42485e+03 2.40175e+04 1.76307e+04 1.68503e+02 3.50564e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60381e+04 -2.73164e+03 -2.59413e+05 5.93654e+02 -1.45766e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47515e+04 -9.10141e+04 1.71772e+06 2.93062e+02 2.22083e+01 Constr. rmsd 2.96392e-06 DD step 47447999 vol min/aver 0.353 load imb.: force 15.5% pme mesh/force 1.172 Step Time 47448000 94896.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45970e+03 2.40636e+04 1.78957e+04 1.95448e+02 3.45260e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56366e+04 -2.38761e+03 -2.58884e+05 6.16115e+02 -1.44952e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58285e+04 -8.91234e+04 1.71760e+06 2.98826e+02 5.04196e+02 Constr. rmsd 3.02524e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 47448999 vol min/aver 0.337! load imb.: force 19.7% pme mesh/force 0.943 Step Time 47449000 94898.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55427e+03 2.45682e+04 1.80275e+04 1.86548e+02 3.53464e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57369e+04 -2.59418e+03 -2.58243e+05 6.33423e+02 -1.43595e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52164e+04 -8.83790e+04 1.71744e+06 2.95550e+02 1.55034e+02 Constr. rmsd 2.92668e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47449999 vol min/aver 0.325! load imb.: force 20.3% pme mesh/force 1.009 Step Time 47450000 94900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55107e+03 2.46516e+04 1.79314e+04 1.75997e+02 3.51124e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57213e+04 -2.78193e+03 -2.57339e+05 6.16319e+02 -1.42962e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57889e+04 -8.71736e+04 1.71742e+06 2.98614e+02 5.24303e+02 Constr. rmsd 3.01424e-06 DD step 47450999 vol min/aver 0.342 load imb.: force 25.2% pme mesh/force 0.998 Step Time 47451000 94902.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44072e+03 2.42952e+04 1.79161e+04 1.70949e+02 3.46352e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56770e+04 -2.25500e+03 -2.58566e+05 5.91210e+02 -1.44266e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61183e+04 -8.81481e+04 1.71759e+06 3.00377e+02 -1.56652e+02 Constr. rmsd 3.00177e-06 DD step 47451999 vol min/aver 0.343 load imb.: force 13.6% pme mesh/force 1.085 Step Time 47452000 94904.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45336e+03 2.38698e+04 1.79044e+04 2.26576e+02 3.57009e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57822e+04 -2.36365e+03 -2.58606e+05 6.34769e+02 -1.44528e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60153e+04 -8.85129e+04 1.71749e+06 2.99826e+02 3.51321e+02 Constr. rmsd 3.11780e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47452999 vol min/aver 0.341! load imb.: force 20.3% pme mesh/force 1.018 Step Time 47453000 94906.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46829e+03 2.45189e+04 1.78938e+04 1.67563e+02 3.47647e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55702e+04 -2.73252e+03 -2.57549e+05 6.26984e+02 -1.43559e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52657e+04 -8.82936e+04 1.71765e+06 2.95814e+02 1.51887e+02 Constr. rmsd 2.95123e-06 DD step 47453999 vol min/aver 0.326 load imb.: force 12.2% pme mesh/force 1.087 Step Time 47454000 94908.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57634e+03 2.45519e+04 1.76923e+04 1.60203e+02 3.48997e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58785e+04 -2.86329e+03 -2.58052e+05 6.48735e+02 -1.43917e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59282e+04 -8.79889e+04 1.71758e+06 2.99360e+02 -6.87862e+02 Constr. rmsd 3.12824e-06 DD step 47454999 vol min/aver 0.330 load imb.: force 18.5% pme mesh/force 1.011 Step Time 47455000 94910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50915e+03 2.42122e+04 1.77390e+04 1.82886e+02 3.49289e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57055e+04 -2.74751e+03 -2.58348e+05 6.10828e+02 -1.44643e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58636e+04 -8.87796e+04 1.71764e+06 2.99014e+02 -3.85660e+02 Constr. rmsd 3.02480e-06 DD step 47455999 vol min/aver 0.334 load imb.: force 17.6% pme mesh/force 1.071 Step Time 47456000 94912.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47655e+03 2.47383e+04 1.76864e+04 2.06087e+02 3.49831e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56170e+04 -2.12484e+03 -2.58612e+05 5.83596e+02 -1.43931e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45404e+04 -8.93902e+04 1.71791e+06 2.91932e+02 9.04350e+02 Constr. rmsd 2.91665e-06 DD step 47456999 vol min/aver 0.355 load imb.: force 15.3% pme mesh/force 1.015 Step Time 47457000 94914.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40762e+03 2.46155e+04 1.78885e+04 1.74272e+02 3.53051e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58694e+04 -2.53606e+03 -2.58805e+05 5.89637e+02 -1.44266e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46231e+04 -8.96429e+04 1.71810e+06 2.92374e+02 3.50883e+02 Constr. rmsd 2.86509e-06 DD load balancing is limited by minimum cell size in dimension X DD step 47457999 vol min/aver 0.313! load imb.: force 19.4% pme mesh/force 0.993 Step Time 47458000 94916.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44951e+03 2.44467e+04 1.77341e+04 1.58938e+02 3.42968e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57548e+04 -2.81769e+03 -2.57994e+05 6.30026e+02 -1.44208e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51148e+04 -8.90932e+04 1.71789e+06 2.95006e+02 -2.08791e+02 Constr. rmsd 3.00613e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47458999 vol min/aver 0.355! load imb.: force 19.3% pme mesh/force 1.036 Step Time 47459000 94918.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60410e+03 2.44145e+04 1.78567e+04 1.87357e+02 3.46507e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57395e+04 -2.34628e+03 -2.59113e+05 6.18542e+02 -1.44574e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51977e+04 -8.93759e+04 1.71792e+06 2.95450e+02 -1.96084e+02 Constr. rmsd 2.93221e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47459999 vol min/aver 0.328! load imb.: force 15.3% pme mesh/force 1.046 Step Time 47460000 94920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56818e+03 2.43935e+04 1.78311e+04 1.88156e+02 3.55540e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59794e+04 -1.87525e+03 -2.59740e+05 6.01737e+02 -1.44498e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49160e+04 -8.95816e+04 1.71818e+06 2.93942e+02 5.20922e+02 Constr. rmsd 2.95031e-06 DD step 47460999 vol min/aver 0.404 load imb.: force 16.0% pme mesh/force 1.078 Step Time 47461000 94922.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43209e+03 2.44631e+04 1.79325e+04 2.03239e+02 3.47877e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57604e+04 -1.89114e+03 -2.58961e+05 6.08994e+02 -1.43973e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51392e+04 -8.88338e+04 1.71827e+06 2.95136e+02 5.51318e+02 Constr. rmsd 2.95696e-06 DD step 47461999 vol min/aver 0.361 load imb.: force 18.6% pme mesh/force 1.013 Step Time 47462000 94924.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55097e+03 2.45986e+04 1.77834e+04 1.64276e+02 3.51274e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59086e+04 -2.75444e+03 -2.58325e+05 6.30036e+02 -1.43931e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53371e+04 -8.85939e+04 1.71833e+06 2.96196e+02 6.21339e+02 Constr. rmsd 3.08087e-06 DD step 47462999 vol min/aver 0.363 load imb.: force 13.8% pme mesh/force 1.069 Step Time 47463000 94926.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41121e+03 2.47243e+04 1.79607e+04 1.80803e+02 3.38273e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58086e+04 -2.44362e+03 -2.58127e+05 5.78563e+02 -1.43523e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53475e+04 -8.81757e+04 1.71821e+06 2.96252e+02 7.60604e+01 Constr. rmsd 2.96306e-06 DD step 47463999 vol min/aver 0.337 load imb.: force 17.8% pme mesh/force 1.028 Step Time 47464000 94928.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47694e+03 2.43681e+04 1.78794e+04 1.73824e+02 3.45498e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59405e+04 -2.69834e+03 -2.58161e+05 6.04128e+02 -1.43962e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57813e+04 -8.81804e+04 1.71818e+06 2.98574e+02 -9.38700e+01 Constr. rmsd 3.05043e-06 DD step 47464999 vol min/aver 0.342 load imb.: force 15.4% pme mesh/force 1.073 Step Time 47465000 94930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43276e+03 2.42064e+04 1.79517e+04 1.73281e+02 3.42595e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58443e+04 -2.46961e+03 -2.58852e+05 6.13413e+02 -1.44673e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55578e+04 -8.91157e+04 1.71818e+06 2.97377e+02 -3.50123e+02 Constr. rmsd 3.11630e-06 DD step 47465999 vol min/aver 0.387 load imb.: force 25.3% pme mesh/force 1.000 Step Time 47466000 94932.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45487e+03 2.38895e+04 1.78060e+04 1.83488e+02 3.42300e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58744e+04 -2.22613e+03 -2.59125e+05 5.99769e+02 -1.45120e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49394e+04 -9.01809e+04 1.71811e+06 2.94067e+02 -4.39293e+02 Constr. rmsd 2.95028e-06 DD step 47466999 vol min/aver 0.365 load imb.: force 18.3% pme mesh/force 1.039 Step Time 47467000 94934.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57050e+03 2.43549e+04 1.77686e+04 1.51235e+02 3.52818e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61919e+04 -2.09150e+03 -2.58847e+05 6.16390e+02 -1.43757e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54590e+04 -8.82981e+04 1.71807e+06 2.96848e+02 4.07169e+02 Constr. rmsd 2.95813e-06 DD step 47467999 vol min/aver 0.361 load imb.: force 16.4% pme mesh/force 1.035 Step Time 47468000 94936.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48360e+03 2.43871e+04 1.78315e+04 1.74983e+02 3.52781e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57671e+04 -2.18113e+03 -2.58701e+05 6.36607e+02 -1.44073e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46773e+04 -8.93958e+04 1.71809e+06 2.92664e+02 1.98484e+02 Constr. rmsd 3.00626e-06 DD step 47468999 vol min/aver 0.347 load imb.: force 19.1% pme mesh/force 1.017 Step Time 47469000 94938.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68205e+03 2.46733e+04 1.78323e+04 1.62058e+02 3.44221e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55916e+04 -2.14898e+03 -2.58392e+05 6.14143e+02 -1.43544e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59592e+04 -8.75843e+04 1.71827e+06 2.99526e+02 5.95000e+00 Constr. rmsd 3.03912e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47469999 vol min/aver 0.326! load imb.: force 21.4% pme mesh/force 1.024 Step Time 47470000 94940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49424e+03 2.43371e+04 1.78951e+04 1.75351e+02 3.51309e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55631e+04 -2.94106e+03 -2.57918e+05 5.81689e+02 -1.44299e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49735e+04 -8.93260e+04 1.71830e+06 2.94250e+02 1.80764e+01 Constr. rmsd 2.88839e-06 DD step 47470999 vol min/aver 0.352 load imb.: force 14.2% pme mesh/force 1.101 Step Time 47471000 94942.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45391e+03 2.45046e+04 1.79214e+04 1.86113e+02 3.43420e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57250e+04 -2.45711e+03 -2.58339e+05 6.08369e+02 -1.43963e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56664e+04 -8.82963e+04 1.71834e+06 2.97959e+02 -7.83099e+01 Constr. rmsd 2.98223e-06 DD step 47471999 vol min/aver 0.353 load imb.: force 11.2% pme mesh/force 1.107 Step Time 47472000 94944.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56728e+03 2.44719e+04 1.80130e+04 1.82431e+02 3.42779e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58062e+04 -2.53126e+03 -2.58784e+05 5.70801e+02 -1.44276e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57747e+04 -8.85010e+04 1.71851e+06 2.98538e+02 -1.26150e+02 Constr. rmsd 3.22185e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47472999 vol min/aver 0.318! load imb.: force 23.1% pme mesh/force 0.993 Step Time 47473000 94946.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65689e+03 2.42831e+04 1.81462e+04 1.90705e+02 3.47602e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58768e+04 -2.69575e+03 -2.58461e+05 6.13132e+02 -1.43914e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52446e+04 -8.86697e+04 1.71851e+06 2.95701e+02 1.73418e+02 Constr. rmsd 3.08635e-06 DD step 47473999 vol min/aver 0.313 load imb.: force 17.5% pme mesh/force 1.196 Step Time 47474000 94948.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62255e+03 2.45071e+04 1.77820e+04 1.80341e+02 3.50478e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59855e+04 -2.52960e+03 -2.58773e+05 5.83773e+02 -1.44137e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54887e+04 -8.86480e+04 1.71847e+06 2.97007e+02 1.48206e+02 Constr. rmsd 3.10265e-06 DD step 47474999 vol min/aver 0.290 load imb.: force 17.7% pme mesh/force 1.059 Step Time 47475000 94950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29345e+03 2.44191e+04 1.78324e+04 1.99206e+02 3.43421e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59477e+04 -2.29542e+03 -2.59112e+05 6.19008e+02 -1.44662e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49216e+04 -8.97408e+04 1.71857e+06 2.93972e+02 3.94735e+02 Constr. rmsd 2.91788e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 47475999 vol min/aver 0.324! load imb.: force 21.9% pme mesh/force 0.998 Step Time 47476000 94952.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51929e+03 2.45299e+04 1.77821e+04 1.96598e+02 3.46922e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59041e+04 -3.26624e+03 -2.58296e+05 5.99482e+02 -1.44562e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58046e+04 -8.87572e+04 1.71888e+06 2.98699e+02 7.81134e+01 Constr. rmsd 2.97619e-06 DD step 47476999 vol min/aver 0.301 load imb.: force 14.5% pme mesh/force 0.970 Step Time 47477000 94954.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44677e+03 2.43785e+04 1.78007e+04 1.69106e+02 3.40233e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60807e+04 -2.26409e+03 -2.59179e+05 6.71487e+02 -1.44494e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57735e+04 -8.87201e+04 1.71886e+06 2.98532e+02 8.08839e+01 Constr. rmsd 3.13664e-06 DD step 47477999 vol min/aver 0.287 load imb.: force 15.1% pme mesh/force 1.031 Step Time 47478000 94956.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43643e+03 2.46887e+04 1.77493e+04 1.79718e+02 3.45647e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62533e+04 -2.32600e+03 -2.59155e+05 6.20663e+02 -1.44096e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49008e+04 -8.91951e+04 1.71885e+06 2.93861e+02 2.90094e+02 Constr. rmsd 2.98188e-06 DD step 47478999 vol min/aver 0.289 load imb.: force 19.0% pme mesh/force 1.014 Step Time 47479000 94958.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47989e+03 2.43532e+04 1.78582e+04 2.21298e+02 3.54436e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58148e+04 -2.79942e+03 -2.58137e+05 6.50147e+02 -1.44015e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49462e+04 -8.90685e+04 1.71886e+06 2.94104e+02 4.38023e+02 Constr. rmsd 2.99105e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47479999 vol min/aver 0.340! load imb.: force 15.0% pme mesh/force 1.092 Step Time 47480000 94960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48066e+03 2.41542e+04 1.79665e+04 1.85274e+02 3.45853e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60483e+04 -2.52732e+03 -2.58637e+05 6.19675e+02 -1.44251e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52381e+04 -8.90131e+04 1.71882e+06 2.95666e+02 -7.77939e+01 Constr. rmsd 2.88806e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47480999 vol min/aver 0.347! load imb.: force 17.5% pme mesh/force 1.036 Step Time 47481000 94962.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46452e+03 2.48117e+04 1.77193e+04 1.76947e+02 3.27360e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58313e+04 -2.35540e+03 -2.58326e+05 6.27102e+02 -1.43776e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.65673e+04 -8.72092e+04 1.71887e+06 3.02780e+02 -2.52834e+02 Constr. rmsd 2.96488e-06 DD step 47481999 vol min/aver 0.346 load imb.: force 20.2% pme mesh/force 1.009 Step Time 47482000 94964.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69162e+03 2.48817e+04 1.78949e+04 1.77175e+02 3.41406e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59204e+04 -2.63022e+03 -2.57929e+05 6.14476e+02 -1.42965e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58116e+04 -8.71534e+04 1.71896e+06 2.98736e+02 9.58014e+00 Constr. rmsd 3.01541e-06 DD step 47482999 vol min/aver 0.351 load imb.: force 14.1% pme mesh/force 1.051 Step Time 47483000 94966.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70507e+03 2.45569e+04 1.80672e+04 2.25821e+02 3.44132e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60393e+04 -2.42768e+03 -2.58197e+05 6.08524e+02 -1.42981e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56920e+04 -8.72886e+04 1.71898e+06 2.98095e+02 4.20882e+02 Constr. rmsd 3.25323e-06 DD step 47483999 vol min/aver 0.331 load imb.: force 10.4% pme mesh/force 1.081 Step Time 47484000 94968.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54757e+03 2.42369e+04 1.79869e+04 2.19640e+02 3.49178e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60674e+04 -2.56577e+03 -2.58831e+05 6.09360e+02 -1.44237e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57934e+04 -8.84437e+04 1.71907e+06 2.98638e+02 -5.47903e+01 Constr. rmsd 2.99453e-06 DD step 47484999 vol min/aver 0.334 load imb.: force 17.5% pme mesh/force 1.019 Step Time 47485000 94970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44841e+03 2.40349e+04 1.79306e+04 2.09577e+02 3.44651e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60291e+04 -2.05996e+03 -2.58575e+05 6.07434e+02 -1.43928e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58840e+04 -8.80444e+04 1.71889e+06 2.99123e+02 2.18174e+02 Constr. rmsd 3.04290e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47485999 vol min/aver 0.342! load imb.: force 21.5% pme mesh/force 1.010 Step Time 47486000 94972.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47588e+03 2.43952e+04 1.78023e+04 1.72020e+02 3.39203e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59408e+04 -2.24784e+03 -2.59006e+05 6.04377e+02 -1.44471e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50581e+04 -8.94128e+04 1.71897e+06 2.94703e+02 4.29825e+01 Constr. rmsd 2.91127e-06 DD step 47486999 vol min/aver 0.368 load imb.: force 14.9% pme mesh/force 1.036 Step Time 47487000 94974.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58080e+03 2.37117e+04 1.77745e+04 1.64877e+02 3.55242e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59816e+04 -2.60904e+03 -2.58655e+05 6.07552e+02 -1.44891e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55116e+04 -8.93790e+04 1.71905e+06 2.97130e+02 4.99715e+02 Constr. rmsd 2.96410e-06 DD step 47487999 vol min/aver 0.355 load imb.: force 23.6% pme mesh/force 0.984 Step Time 47488000 94976.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58407e+03 2.44960e+04 1.79471e+04 1.90156e+02 3.37334e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59217e+04 -3.07150e+03 -2.58074e+05 5.66763e+02 -1.44066e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56186e+04 -8.84474e+04 1.71925e+06 2.97703e+02 -2.17883e+02 Constr. rmsd 3.03522e-06 DD step 47488999 vol min/aver 0.353 load imb.: force 16.6% pme mesh/force 1.032 Step Time 47489000 94978.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45546e+03 2.44475e+04 1.77559e+04 1.59145e+02 3.34719e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59945e+04 -2.84912e+03 -2.58795e+05 5.74479e+02 -1.44910e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44834e+04 -9.04269e+04 1.71917e+06 2.91627e+02 -2.56516e+02 Constr. rmsd 2.90024e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47489999 vol min/aver 0.339! load imb.: force 20.3% pme mesh/force 0.998 Step Time 47490000 94980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70367e+03 2.43525e+04 1.79337e+04 2.10729e+02 3.40679e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59527e+04 -2.63410e+03 -2.58611e+05 5.88314e+02 -1.44097e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44237e+04 -8.96730e+04 1.71923e+06 2.91307e+02 1.75494e+02 Constr. rmsd 3.01060e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 47490999 vol min/aver 0.382! load imb.: force 18.4% pme mesh/force 1.010 Step Time 47491000 94982.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59419e+03 2.45311e+04 1.78928e+04 1.73004e+02 3.39379e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56068e+04 -2.89947e+03 -2.58102e+05 6.19036e+02 -1.44191e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44791e+04 -8.97120e+04 1.71933e+06 2.91603e+02 -1.64936e+02 Constr. rmsd 2.99790e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47491999 vol min/aver 0.345! load imb.: force 11.9% pme mesh/force 1.115 Step Time 47492000 94984.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34681e+03 2.43969e+04 1.77721e+04 1.65565e+02 3.44024e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56799e+04 -3.00046e+03 -2.58350e+05 5.80707e+02 -1.44969e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48043e+04 -9.01643e+04 1.71929e+06 2.93344e+02 2.10279e+02 Constr. rmsd 3.05614e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47492999 vol min/aver 0.373! load imb.: force 16.3% pme mesh/force 1.043 Step Time 47493000 94986.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57692e+03 2.38946e+04 1.79321e+04 2.26521e+02 3.44390e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59912e+04 -2.43302e+03 -2.59060e+05 6.30385e+02 -1.44797e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50376e+04 -8.97595e+04 1.71927e+06 2.94593e+02 -2.64453e+02 Constr. rmsd 3.05191e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47493999 vol min/aver 0.371! load imb.: force 18.9% pme mesh/force 1.065 Step Time 47494000 94988.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50755e+03 2.40527e+04 1.77793e+04 1.71082e+02 3.50553e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60563e+04 -2.81047e+03 -2.58831e+05 6.27318e+02 -1.44942e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53827e+04 -8.95589e+04 1.71934e+06 2.96440e+02 2.39295e+02 Constr. rmsd 3.00570e-06 DD step 47494999 vol min/aver 0.348 load imb.: force 9.0% pme mesh/force 1.174 Step Time 47495000 94990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38086e+03 2.47225e+04 1.76904e+04 1.99238e+02 3.46084e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58876e+04 -2.94710e+03 -2.58686e+05 6.20931e+02 -1.44671e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59056e+04 -8.87657e+04 1.71937e+06 2.99239e+02 4.04535e+00 Constr. rmsd 2.96655e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 47495999 vol min/aver 0.317! load imb.: force 24.0% pme mesh/force 0.994 Step Time 47496000 94992.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37770e+03 2.44095e+04 1.78795e+04 1.73889e+02 3.47375e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60112e+04 -2.35118e+03 -2.59029e+05 5.83323e+02 -1.44471e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58635e+04 -8.86077e+04 1.71933e+06 2.99014e+02 1.07668e+02 Constr. rmsd 2.97021e-06 DD step 47496999 vol min/aver 0.346 load imb.: force 18.6% pme mesh/force 1.027 Step Time 47497000 94994.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30995e+03 2.46477e+04 1.79113e+04 1.77940e+02 3.46478e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59220e+04 -2.42095e+03 -2.58803e+05 5.77148e+02 -1.44213e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54644e+04 -8.87487e+04 1.71926e+06 2.96877e+02 2.41298e+02 Constr. rmsd 2.99725e-06 DD step 47497999 vol min/aver 0.353 load imb.: force 13.8% pme mesh/force 1.052 Step Time 47498000 94996.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55704e+03 2.43262e+04 1.78218e+04 2.07742e+02 3.45370e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59198e+04 -2.93810e+03 -2.57789e+05 6.61558e+02 -1.43779e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58249e+04 -8.79542e+04 1.71926e+06 2.98807e+02 -1.86074e+02 Constr. rmsd 3.04979e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47498999 vol min/aver 0.325! load imb.: force 20.0% pme mesh/force 1.018 Step Time 47499000 94998.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65070e+03 2.42209e+04 1.78351e+04 1.86464e+02 3.37542e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59313e+04 -2.41797e+03 -2.58526e+05 6.04829e+02 -1.44140e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47271e+04 -8.94125e+04 1.71930e+06 2.92931e+02 -1.03326e+01 Constr. rmsd 3.00734e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47499999 vol min/aver 0.336! load imb.: force 13.1% pme mesh/force 1.135 Step Time 47500000 95000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54975e+03 2.42038e+04 1.76997e+04 1.65530e+02 3.50616e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60984e+04 -2.62683e+03 -2.58533e+05 6.32059e+02 -1.44305e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49290e+04 -8.93757e+04 1.71920e+06 2.94011e+02 -2.89663e+02 Constr. rmsd 2.95994e-06 DD step 47500999 vol min/aver 0.283 load imb.: force 28.0% pme mesh/force 0.983 Step Time 47501000 95002.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41065e+03 2.42772e+04 1.79050e+04 1.94381e+02 3.45220e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58963e+04 -2.24794e+03 -2.58653e+05 6.13258e+02 -1.44152e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53703e+04 -8.87821e+04 1.71943e+06 2.96374e+02 1.61963e+02 Constr. rmsd 2.97623e-06 DD step 47501999 vol min/aver 0.316 load imb.: force 15.7% pme mesh/force 1.085 Step Time 47502000 95004.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62118e+03 2.45109e+04 1.80960e+04 2.18267e+02 3.34393e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58972e+04 -2.29793e+03 -2.58812e+05 5.91123e+02 -1.43831e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50076e+04 -8.88233e+04 1.71956e+06 2.94432e+02 -1.53273e+02 Constr. rmsd 2.91341e-06 DD step 47502999 vol min/aver 0.237 load imb.: force 13.4% pme mesh/force 1.097 Step Time 47503000 95006.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56118e+03 2.43966e+04 1.80919e+04 1.36269e+02 3.46275e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61630e+04 -2.64798e+03 -2.58466e+05 6.53275e+02 -1.43649e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50266e+04 -8.86228e+04 1.71956e+06 2.94534e+02 -2.95024e+02 Constr. rmsd 3.01435e-06 DD step 47503999 vol min/aver 0.349 load imb.: force 11.2% pme mesh/force 1.072 Step Time 47504000 95008.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43982e+03 2.43269e+04 1.78808e+04 1.84073e+02 3.57332e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62178e+04 -2.10357e+03 -2.58780e+05 6.24970e+02 -1.43636e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53149e+04 -8.83214e+04 1.71952e+06 2.96077e+02 7.21371e+02 Constr. rmsd 2.89744e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47504999 vol min/aver 0.327! load imb.: force 11.5% pme mesh/force 1.126 Step Time 47505000 95010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44041e+03 2.41968e+04 1.78679e+04 1.88263e+02 3.53268e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63081e+04 -2.75079e+03 -2.58090e+05 5.72448e+02 -1.43734e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54224e+04 -8.83119e+04 1.71957e+06 2.96653e+02 7.79970e+01 Constr. rmsd 2.96291e-06 DD step 47505999 vol min/aver 0.330 load imb.: force 20.6% pme mesh/force 1.010 Step Time 47506000 95012.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49050e+03 2.40314e+04 1.78878e+04 2.17729e+02 3.47532e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61602e+04 -2.16485e+03 -2.59342e+05 5.97844e+02 -1.44646e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51922e+04 -8.94535e+04 1.71955e+06 2.95421e+02 3.36537e+02 Constr. rmsd 2.92515e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47506999 vol min/aver 0.346! load imb.: force 14.8% pme mesh/force 1.077 Step Time 47507000 95014.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42301e+03 2.44905e+04 1.78624e+04 2.03648e+02 3.45468e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62165e+04 -1.89689e+03 -2.59480e+05 6.12784e+02 -1.44113e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52034e+04 -8.89100e+04 1.71957e+06 2.95480e+02 4.37024e+02 Constr. rmsd 3.05441e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47507999 vol min/aver 0.355! load imb.: force 16.1% pme mesh/force 1.035 Step Time 47508000 95016.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44457e+03 2.42292e+04 1.78915e+04 1.21716e+02 3.44514e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60704e+04 -2.21125e+03 -2.58867e+05 6.17562e+02 -1.44258e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56854e+04 -8.85725e+04 1.71960e+06 2.98060e+02 2.74434e+02 Constr. rmsd 3.07898e-06 DD step 47508999 vol min/aver 0.364 load imb.: force 20.3% pme mesh/force 1.015 Step Time 47509000 95018.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44628e+03 2.46318e+04 1.79489e+04 1.91721e+02 3.52728e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62271e+04 -2.92817e+03 -2.58050e+05 5.55607e+02 -1.43450e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53097e+04 -8.81399e+04 1.71965e+06 2.96049e+02 -1.52921e+02 Constr. rmsd 2.95857e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47509999 vol min/aver 0.321! load imb.: force 19.4% pme mesh/force 1.090 Step Time 47510000 95020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57698e+03 2.47180e+04 1.78561e+04 1.76458e+02 3.46675e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58179e+04 -2.72296e+03 -2.57714e+05 6.13160e+02 -1.43212e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57716e+04 -8.74400e+04 1.71959e+06 2.98521e+02 -3.33397e+02 Constr. rmsd 3.06018e-06 DD step 47510999 vol min/aver 0.310 load imb.: force 12.1% pme mesh/force 1.089 Step Time 47511000 95022.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57584e+03 2.47156e+04 1.77705e+04 2.03555e+02 3.33201e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59143e+04 -3.34461e+03 -2.56723e+05 6.39179e+02 -1.42916e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58328e+04 -8.70834e+04 1.71970e+06 2.98849e+02 -2.29146e+02 Constr. rmsd 3.02866e-06 DD step 47511999 vol min/aver 0.339 load imb.: force 26.3% pme mesh/force 0.973 Step Time 47512000 95024.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38536e+03 2.43748e+04 1.79455e+04 1.81312e+02 3.39756e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58613e+04 -2.55836e+03 -2.58121e+05 6.25612e+02 -1.43908e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50837e+04 -8.88243e+04 1.71973e+06 2.94840e+02 -6.83732e+01 Constr. rmsd 3.00221e-06 DD step 47512999 vol min/aver 0.341 load imb.: force 17.1% pme mesh/force 1.029 Step Time 47513000 95026.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70879e+03 2.42559e+04 1.78841e+04 2.06094e+02 3.31832e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58089e+04 -2.94463e+03 -2.57846e+05 5.91368e+02 -1.44017e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61008e+04 -8.79160e+04 1.71985e+06 3.00284e+02 -4.40100e+02 Constr. rmsd 3.09672e-06 DD step 47513999 vol min/aver 0.344 load imb.: force 28.3% pme mesh/force 1.012 Step Time 47514000 95028.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47349e+03 2.41976e+04 1.80083e+04 1.61430e+02 3.44299e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58084e+04 -3.13368e+03 -2.57703e+05 6.36452e+02 -1.44108e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62878e+04 -8.78199e+04 1.71998e+06 3.01285e+02 1.66950e+01 Constr. rmsd 3.16259e-06 DD step 47514999 vol min/aver 0.337 load imb.: force 14.5% pme mesh/force 1.098 Step Time 47515000 95030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42279e+03 2.44622e+04 1.77918e+04 1.94064e+02 3.41306e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59634e+04 -2.89456e+03 -2.58264e+05 5.89327e+02 -1.44322e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45626e+04 -8.97597e+04 1.71992e+06 2.92050e+02 -2.41174e+02 Constr. rmsd 2.92058e-06 DD step 47515999 vol min/aver 0.370 load imb.: force 16.6% pme mesh/force 1.037 Step Time 47516000 95032.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45065e+03 2.40630e+04 1.79272e+04 1.81426e+02 3.44352e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61077e+04 -2.28524e+03 -2.59533e+05 5.81421e+02 -1.45064e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48611e+04 -9.02025e+04 1.71994e+06 2.93648e+02 -1.25646e+02 Constr. rmsd 2.98668e-06 DD step 47516999 vol min/aver 0.364 load imb.: force 18.8% pme mesh/force 1.102 Step Time 47517000 95034.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41217e+03 2.41407e+04 1.78577e+04 1.99517e+02 3.50403e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59544e+04 -2.36088e+03 -2.59214e+05 5.95978e+02 -1.44910e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48876e+04 -9.00224e+04 1.71995e+06 2.93790e+02 3.84125e+02 Constr. rmsd 3.15530e-06 DD step 47517999 vol min/aver 0.349 load imb.: force 12.6% pme mesh/force 1.076 Step Time 47518000 95036.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30711e+03 2.36189e+04 1.78426e+04 1.84159e+02 3.41922e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60638e+04 -2.50173e+03 -2.59618e+05 5.89709e+02 -1.46094e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51790e+04 -9.09151e+04 1.72006e+06 2.95350e+02 -8.38451e+02 Constr. rmsd 3.04746e-06 DD step 47518999 vol min/aver 0.360 load imb.: force 23.4% pme mesh/force 1.007 Step Time 47519000 95038.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41826e+03 2.40367e+04 1.78361e+04 2.23452e+02 3.43184e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59583e+04 -2.49800e+03 -2.59006e+05 6.10844e+02 -1.44988e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41150e+04 -9.08731e+04 1.72009e+06 2.89654e+02 -5.33239e+01 Constr. rmsd 2.94305e-06 DD step 47519999 vol min/aver 0.373 load imb.: force 16.5% pme mesh/force 1.059 Step Time 47520000 95040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48011e+03 2.43272e+04 1.77062e+04 2.01143e+02 3.38024e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58289e+04 -2.11924e+03 -2.59592e+05 6.27994e+02 -1.45159e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48239e+04 -9.03353e+04 1.72022e+06 2.93449e+02 -1.30395e+02 Constr. rmsd 2.98778e-06 DD step 47520999 vol min/aver 0.346 load imb.: force 12.4% pme mesh/force 1.096 Step Time 47521000 95042.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46161e+03 2.49190e+04 1.78426e+04 1.84187e+02 3.39698e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56185e+04 -2.43949e+03 -2.58599e+05 5.89764e+02 -1.44026e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59378e+04 -8.80883e+04 1.72023e+06 2.99411e+02 -1.68136e+02 Constr. rmsd 3.04481e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47521999 vol min/aver 0.346! load imb.: force 15.8% pme mesh/force 1.063 Step Time 47522000 95044.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56866e+03 2.41960e+04 1.76979e+04 2.23579e+02 3.52352e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58781e+04 -2.03515e+03 -2.59198e+05 6.25754e+02 -1.44520e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52401e+04 -8.92795e+04 1.72024e+06 2.95677e+02 2.65196e+02 Constr. rmsd 3.00024e-06 DD step 47522999 vol min/aver 0.391 load imb.: force 11.2% pme mesh/force 1.123 Step Time 47523000 95046.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51984e+03 2.41950e+04 1.78005e+04 1.88759e+02 3.41410e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60311e+04 -2.83597e+03 -2.58098e+05 6.07215e+02 -1.44177e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57949e+04 -8.83825e+04 1.72031e+06 2.98646e+02 2.69067e+02 Constr. rmsd 2.98976e-06 DD step 47523999 vol min/aver 0.352 load imb.: force 21.6% pme mesh/force 1.012 Step Time 47524000 95048.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51283e+03 2.43812e+04 1.77624e+04 1.55896e+02 3.32401e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57820e+04 -2.14688e+03 -2.59004e+05 6.22695e+02 -1.44610e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51043e+04 -8.95058e+04 1.72032e+06 2.94950e+02 -1.80798e+02 Constr. rmsd 2.95928e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47524999 vol min/aver 0.308! load imb.: force 18.6% pme mesh/force 1.020 Step Time 47525000 95050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50073e+03 2.46896e+04 1.78115e+04 2.18004e+02 3.44178e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60200e+04 -2.26785e+03 -2.58154e+05 6.04331e+02 -1.43136e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47947e+04 -8.83411e+04 1.72043e+06 2.93293e+02 2.64073e+01 Constr. rmsd 2.91924e-06 DD step 47525999 vol min/aver 0.336 load imb.: force 13.3% pme mesh/force 1.063 Step Time 47526000 95052.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55847e+03 2.44800e+04 1.78709e+04 2.14151e+02 3.42059e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59889e+04 -2.00840e+03 -2.58493e+05 6.19366e+02 -1.43349e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58593e+04 -8.74894e+04 1.72035e+06 2.98991e+02 -3.33610e+00 Constr. rmsd 2.92242e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47526999 vol min/aver 0.308! load imb.: force 20.5% pme mesh/force 1.012 Step Time 47527000 95054.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54425e+03 2.46718e+04 1.77664e+04 2.32023e+02 3.45558e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57889e+04 -2.29115e+03 -2.58601e+05 5.93206e+02 -1.43840e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52272e+04 -8.86123e+04 1.72047e+06 2.95608e+02 -4.39750e+01 Constr. rmsd 2.94714e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47527999 vol min/aver 0.326! load imb.: force 11.3% pme mesh/force 1.077 Step Time 47528000 95056.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38195e+03 2.46779e+04 1.80103e+04 2.04828e+02 3.38866e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58344e+04 -3.22575e+03 -2.57779e+05 6.04158e+02 -1.43903e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49932e+04 -8.89094e+04 1.72039e+06 2.94355e+02 -2.27807e+02 Constr. rmsd 3.00033e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47528999 vol min/aver 0.346! load imb.: force 16.5% pme mesh/force 1.047 Step Time 47529000 95058.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47741e+03 2.43852e+04 1.78963e+04 2.11082e+02 3.47814e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59728e+04 -2.23001e+03 -2.58631e+05 5.80322e+02 -1.43860e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52577e+04 -8.86024e+04 1.72049e+06 2.95771e+02 3.92013e+01 Constr. rmsd 2.94007e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47529999 vol min/aver 0.345! load imb.: force 25.1% pme mesh/force 1.013 Step Time 47530000 95060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59840e+03 2.46798e+04 1.77051e+04 2.11235e+02 3.35121e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58804e+04 -2.32355e+03 -2.58520e+05 5.63761e+02 -1.43854e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53957e+04 -8.84579e+04 1.72052e+06 2.96510e+02 -1.36709e+02 Constr. rmsd 3.10343e-06 DD step 47530999 vol min/aver 0.377 load imb.: force 14.9% pme mesh/force 1.054 Step Time 47531000 95062.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61316e+03 2.42199e+04 1.78383e+04 2.19805e+02 3.46367e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58667e+04 -2.22475e+03 -2.58739e+05 6.09326e+02 -1.44133e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54060e+04 -8.87272e+04 1.72064e+06 2.96565e+02 1.71225e+02 Constr. rmsd 2.91259e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47531999 vol min/aver 0.373! load imb.: force 20.8% pme mesh/force 1.004 Step Time 47532000 95064.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53650e+03 2.43547e+04 1.77943e+04 1.72755e+02 3.35768e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58902e+04 -3.04573e+03 -2.57734e+05 5.96267e+02 -1.44077e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56133e+04 -8.84642e+04 1.72069e+06 2.97674e+02 -1.00381e+02 Constr. rmsd 2.96734e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47532999 vol min/aver 0.351! load imb.: force 21.7% pme mesh/force 1.024 Step Time 47533000 95066.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62710e+03 2.39447e+04 1.78089e+04 1.72592e+02 3.56250e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59183e+04 -2.33044e+03 -2.59105e+05 6.30008e+02 -1.44771e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53546e+04 -8.94165e+04 1.72065e+06 2.96290e+02 2.29176e+02 Constr. rmsd 3.07407e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47533999 vol min/aver 0.356! load imb.: force 11.5% pme mesh/force 1.112 Step Time 47534000 95068.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65400e+03 2.41189e+04 1.78875e+04 1.94029e+02 3.31868e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60040e+04 -2.53741e+03 -2.58618e+05 5.55274e+02 -1.44423e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51411e+04 -8.92822e+04 1.72066e+06 2.95147e+02 -6.50656e+02 Constr. rmsd 3.02645e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47534999 vol min/aver 0.354! load imb.: force 19.8% pme mesh/force 0.998 Step Time 47535000 95070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59027e+03 2.43755e+04 1.77852e+04 1.67735e+02 3.39390e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58570e+04 -3.24483e+03 -2.57724e+05 5.95511e+02 -1.44203e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52928e+04 -8.89106e+04 1.72074e+06 2.95959e+02 -2.33572e+02 Constr. rmsd 3.05054e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47535999 vol min/aver 0.342! load imb.: force 12.6% pme mesh/force 1.133 Step Time 47536000 95072.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63347e+03 2.45339e+04 1.78563e+04 1.58741e+02 3.43589e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60567e+04 -3.03315e+03 -2.58403e+05 5.99500e+02 -1.44162e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56139e+04 -8.85482e+04 1.72097e+06 2.97678e+02 -5.61198e+02 Constr. rmsd 2.96461e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 47536999 vol min/aver 0.327! load imb.: force 25.2% pme mesh/force 1.024 Step Time 47537000 95074.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48218e+03 2.42578e+04 1.77412e+04 1.97142e+02 3.43350e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59883e+04 -2.07467e+03 -2.59620e+05 5.92107e+02 -1.45003e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47698e+04 -9.02330e+04 1.72094e+06 2.93159e+02 3.01711e+02 Constr. rmsd 3.05409e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 47537999 vol min/aver 0.325! load imb.: force 12.7% pme mesh/force 1.068 Step Time 47538000 95076.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40960e+03 2.44721e+04 1.77678e+04 1.73714e+02 3.58023e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60123e+04 -2.43078e+03 -2.59348e+05 5.63757e+02 -1.44800e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47965e+04 -9.00032e+04 1.72096e+06 2.93302e+02 -2.25162e+02 Constr. rmsd 2.83306e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47538999 vol min/aver 0.338! load imb.: force 17.1% pme mesh/force 1.052 Step Time 47539000 95078.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58325e+03 2.44363e+04 1.78468e+04 1.94364e+02 3.44265e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60046e+04 -1.97545e+03 -2.59201e+05 5.97526e+02 -1.44071e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52783e+04 -8.87924e+04 1.72094e+06 2.95881e+02 -1.21965e+02 Constr. rmsd 2.90978e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47539999 vol min/aver 0.331! load imb.: force 12.4% pme mesh/force 1.089 Step Time 47540000 95080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.86575e+03 2.46159e+04 1.77795e+04 1.84864e+02 3.26417e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60817e+04 -2.74376e+03 -2.58724e+05 5.89714e+02 -1.44087e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59085e+04 -8.81781e+04 1.72097e+06 2.99254e+02 -1.02071e+03 Constr. rmsd 3.00739e-06 DD step 47540999 vol min/aver 0.245 load imb.: force 11.9% pme mesh/force 1.069 Step Time 47541000 95082.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45631e+03 2.46225e+04 1.78694e+04 2.01569e+02 3.47036e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61537e+04 -2.91717e+03 -2.57736e+05 6.05465e+02 -1.43274e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55634e+04 -8.77105e+04 1.72094e+06 2.97407e+02 -3.69028e+02 Constr. rmsd 3.07491e-06 DD step 47541999 vol min/aver 0.365 load imb.: force 15.0% pme mesh/force 1.033 Step Time 47542000 95084.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49364e+03 2.40056e+04 1.78792e+04 1.80059e+02 3.41860e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61430e+04 -2.47689e+03 -2.58598e+05 6.33558e+02 -1.44321e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53928e+04 -8.89282e+04 1.72101e+06 2.96494e+02 -1.67126e+02 Constr. rmsd 3.08443e-06 DD step 47542999 vol min/aver 0.383 load imb.: force 17.7% pme mesh/force 1.065 Step Time 47543000 95086.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51179e+03 2.41632e+04 1.79606e+04 1.58458e+02 3.37722e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59785e+04 -1.72992e+03 -2.59606e+05 6.12939e+02 -1.44574e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45793e+04 -8.99942e+04 1.72113e+06 2.92140e+02 -6.35698e+01 Constr. rmsd 2.92042e-06 DD step 47543999 vol min/aver 0.400 load imb.: force 14.2% pme mesh/force 1.107 Step Time 47544000 95088.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46159e+03 2.41868e+04 1.77943e+04 1.93183e+02 3.42915e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59838e+04 -2.29204e+03 -2.59264e+05 5.81174e+02 -1.44926e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55168e+04 -8.94094e+04 1.72109e+06 2.97158e+02 -2.15319e+02 Constr. rmsd 3.08615e-06 DD step 47544999 vol min/aver 0.346 load imb.: force 20.5% pme mesh/force 1.014 Step Time 47545000 95090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47806e+03 2.46697e+04 1.79210e+04 2.19324e+02 3.41023e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60960e+04 -2.75757e+03 -2.58300e+05 6.26554e+02 -1.43637e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49224e+04 -8.87144e+04 1.72115e+06 2.93977e+02 -2.41476e+02 Constr. rmsd 2.96364e-06 DD step 47545999 vol min/aver 0.353 load imb.: force 13.5% pme mesh/force 1.101 Step Time 47546000 95092.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38110e+03 2.43766e+04 1.78422e+04 1.90313e+02 3.42159e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61015e+04 -1.85671e+03 -2.59492e+05 6.11317e+02 -1.44424e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60065e+04 -8.84176e+04 1.72109e+06 2.99779e+02 -2.27785e+02 Constr. rmsd 2.96944e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47546999 vol min/aver 0.318! load imb.: force 28.7% pme mesh/force 0.986 Step Time 47547000 95094.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52599e+03 2.41817e+04 1.78934e+04 1.99498e+02 3.51151e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61787e+04 -2.48574e+03 -2.58350e+05 6.36995e+02 -1.43708e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48015e+04 -8.89065e+04 1.72107e+06 2.93329e+02 -3.38801e+02 Constr. rmsd 2.93440e-06 DD step 47547999 vol min/aver 0.324 load imb.: force 13.3% pme mesh/force 1.077 Step Time 47548000 95096.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36082e+03 2.45300e+04 1.79124e+04 2.03567e+02 3.49916e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60915e+04 -2.63395e+03 -2.58318e+05 5.99944e+02 -1.43754e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53643e+04 -8.83901e+04 1.72119e+06 2.96341e+02 2.17296e+02 Constr. rmsd 3.14213e-06 DD step 47548999 vol min/aver 0.320 load imb.: force 18.1% pme mesh/force 1.091 Step Time 47549000 95098.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52887e+03 2.45845e+04 1.78124e+04 1.52906e+02 3.47650e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61808e+04 -2.20458e+03 -2.58375e+05 6.20428e+02 -1.43224e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55835e+04 -8.76400e+04 1.72124e+06 2.97515e+02 2.86836e+02 Constr. rmsd 3.03451e-06 DD step 47549999 vol min/aver 0.342 load imb.: force 11.9% pme mesh/force 1.061 Step Time 47550000 95100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50298e+03 2.43224e+04 1.78840e+04 2.34132e+02 3.39196e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60220e+04 -2.81529e+03 -2.58593e+05 6.45277e+02 -1.44406e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55504e+04 -8.88552e+04 1.72143e+06 2.97338e+02 -5.55659e+02 Constr. rmsd 2.98548e-06 DD step 47550999 vol min/aver 0.294 load imb.: force 21.4% pme mesh/force 1.062 Step Time 47551000 95102.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67098e+03 2.43420e+04 1.77952e+04 2.07559e+02 3.46438e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61661e+04 -2.82973e+03 -2.58665e+05 6.03057e+02 -1.44246e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52991e+04 -8.89465e+04 1.72151e+06 2.95992e+02 -4.49333e+02 Constr. rmsd 2.96335e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47551999 vol min/aver 0.355! load imb.: force 19.7% pme mesh/force 0.990 Step Time 47552000 95104.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59666e+03 2.48113e+04 1.78661e+04 2.18392e+02 3.36702e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59068e+04 -3.30602e+03 -2.57899e+05 6.42258e+02 -1.43797e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61704e+04 -8.76262e+04 1.72153e+06 3.00656e+02 -6.28468e+01 Constr. rmsd 2.98546e-06 DD step 47552999 vol min/aver 0.369 load imb.: force 21.4% pme mesh/force 0.980 Step Time 47553000 95106.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61688e+03 2.44638e+04 1.79936e+04 2.12251e+02 3.54456e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62198e+04 -2.64453e+03 -2.58714e+05 6.47628e+02 -1.43660e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55924e+04 -8.80681e+04 1.72154e+06 2.97562e+02 -1.15270e+02 Constr. rmsd 2.94171e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 47553999 vol min/aver 0.329! load imb.: force 25.1% pme mesh/force 0.997 Step Time 47554000 95108.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43947e+03 2.39727e+04 1.77332e+04 2.00006e+02 3.43894e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61472e+04 -2.65610e+03 -2.58206e+05 6.36303e+02 -1.44294e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54039e+04 -8.88906e+04 1.72159e+06 2.96554e+02 3.94668e+01 Constr. rmsd 3.00395e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47554999 vol min/aver 0.336! load imb.: force 19.3% pme mesh/force 1.024 Step Time 47555000 95110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63420e+03 2.43127e+04 1.76660e+04 2.09391e+02 3.43872e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61301e+04 -2.58070e+03 -2.58978e+05 6.30481e+02 -1.44537e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56878e+04 -8.88491e+04 1.72177e+06 2.98073e+02 -1.70762e+02 Constr. rmsd 2.92199e-06 DD step 47555999 vol min/aver 0.321 load imb.: force 20.6% pme mesh/force 1.024 Step Time 47556000 95112.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43929e+03 2.45043e+04 1.78901e+04 1.93993e+02 3.37537e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60175e+04 -2.58488e+03 -2.58402e+05 6.12722e+02 -1.43954e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52409e+04 -8.87130e+04 1.72153e+06 2.95681e+02 2.05862e+02 Constr. rmsd 3.01632e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47556999 vol min/aver 0.346! load imb.: force 11.6% pme mesh/force 1.091 Step Time 47557000 95114.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43711e+03 2.43841e+04 1.77476e+04 1.80988e+02 3.45550e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60397e+04 -2.64470e+03 -2.58549e+05 6.18079e+02 -1.44330e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47425e+04 -8.95879e+04 1.72170e+06 2.93013e+02 -3.54699e+02 Constr. rmsd 3.00236e-06 DD step 47557999 vol min/aver 0.336 load imb.: force 12.3% pme mesh/force 1.070 Step Time 47558000 95116.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41013e+03 2.44071e+04 1.77542e+04 1.49743e+02 3.47697e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62874e+04 -1.68968e+03 -2.59831e+05 6.39139e+02 -1.44396e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46372e+04 -8.97588e+04 1.72167e+06 2.92450e+02 3.95964e+02 Constr. rmsd 2.94163e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47558999 vol min/aver 0.318! load imb.: force 23.6% pme mesh/force 0.992 Step Time 47559000 95118.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41937e+03 2.43198e+04 1.77878e+04 2.10219e+02 3.50892e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62466e+04 -2.05144e+03 -2.59450e+05 5.94433e+02 -1.44414e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49101e+04 -8.95038e+04 1.72162e+06 2.93911e+02 5.46875e+01 Constr. rmsd 2.99793e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47559999 vol min/aver 0.324! load imb.: force 22.8% pme mesh/force 0.986 Step Time 47560000 95120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53089e+03 2.39657e+04 1.77677e+04 1.80930e+02 3.31814e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61009e+04 -3.11504e+03 -2.58114e+05 6.41518e+02 -1.44724e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61868e+04 -8.85368e+04 1.72173e+06 3.00744e+02 -1.31784e+02 Constr. rmsd 3.06872e-06 DD step 47560999 vol min/aver 0.337 load imb.: force 14.5% pme mesh/force 1.036 Step Time 47561000 95122.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56869e+03 2.43670e+04 1.77309e+04 1.87712e+02 3.38783e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62348e+04 -2.38077e+03 -2.58867e+05 6.02611e+02 -1.44169e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52525e+04 -8.89161e+04 1.72189e+06 2.95743e+02 2.64234e+02 Constr. rmsd 3.10202e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47561999 vol min/aver 0.316! load imb.: force 12.1% pme mesh/force 1.074 Step Time 47562000 95124.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36819e+03 2.44118e+04 1.78043e+04 1.53401e+02 3.50935e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64655e+04 -2.72031e+03 -2.59035e+05 6.34035e+02 -1.44409e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60376e+04 -8.83714e+04 1.72185e+06 2.99945e+02 2.16033e+02 Constr. rmsd 3.02372e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47562999 vol min/aver 0.337! load imb.: force 14.8% pme mesh/force 1.040 Step Time 47563000 95126.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41282e+03 2.43797e+04 1.78451e+04 1.84002e+02 3.44581e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60279e+04 -2.33121e+03 -2.58765e+05 6.30797e+02 -1.44170e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55881e+04 -8.85822e+04 1.72181e+06 2.97539e+02 2.71945e+02 Constr. rmsd 3.03942e-06 DD step 47563999 vol min/aver 0.355 load imb.: force 13.2% pme mesh/force 1.077 Step Time 47564000 95128.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71859e+03 2.47828e+04 1.79598e+04 2.44999e+02 3.44197e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61906e+04 -3.09619e+03 -2.57361e+05 6.30502e+02 -1.42488e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50671e+04 -8.74204e+04 1.72188e+06 2.94751e+02 -1.71048e+02 Constr. rmsd 2.92901e-06 DD step 47564999 vol min/aver 0.344 load imb.: force 15.6% pme mesh/force 1.070 Step Time 47565000 95130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51050e+03 2.43355e+04 1.78746e+04 1.67725e+02 3.40435e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61236e+04 -2.08685e+03 -2.59340e+05 6.50712e+02 -1.44360e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53152e+04 -8.90452e+04 1.72194e+06 2.96079e+02 -8.53890e+01 Constr. rmsd 2.96880e-06 DD step 47565999 vol min/aver 0.349 load imb.: force 24.1% pme mesh/force 0.988 Step Time 47566000 95132.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60854e+03 2.40768e+04 1.78886e+04 2.12230e+02 3.30011e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60815e+04 -1.98639e+03 -2.59478e+05 6.38596e+02 -1.44658e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57562e+04 -8.89015e+04 1.72198e+06 2.98439e+02 -4.37173e+02 Constr. rmsd 2.90318e-06 DD step 47566999 vol min/aver 0.297 load imb.: force 18.2% pme mesh/force 1.000 Step Time 47567000 95134.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52094e+03 2.44382e+04 1.79525e+04 1.99211e+02 3.47736e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61703e+04 -2.65882e+03 -2.58771e+05 6.40175e+02 -1.44031e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53391e+04 -8.86922e+04 1.72196e+06 2.96206e+02 1.31306e+02 Constr. rmsd 2.95279e-06 DD step 47567999 vol min/aver 0.304 load imb.: force 18.5% pme mesh/force 1.055 Step Time 47568000 95136.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58738e+03 2.44160e+04 1.78756e+04 1.64343e+02 3.41622e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61807e+04 -2.32042e+03 -2.58748e+05 6.35405e+02 -1.43793e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54253e+04 -8.83676e+04 1.72191e+06 2.96668e+02 2.28924e+02 Constr. rmsd 2.95677e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47568999 vol min/aver 0.312! load imb.: force 17.8% pme mesh/force 1.009 Step Time 47569000 95138.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49755e+03 2.41052e+04 1.80097e+04 1.87548e+02 3.47369e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61363e+04 -2.76743e+03 -2.58374e+05 5.59812e+02 -1.44171e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48643e+04 -8.93071e+04 1.72194e+06 2.93665e+02 -3.57509e+02 Constr. rmsd 2.92050e-06 DD step 47569999 vol min/aver 0.335 load imb.: force 16.1% pme mesh/force 1.096 Step Time 47570000 95140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43292e+03 2.36639e+04 1.78050e+04 1.98404e+02 3.50420e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61945e+04 -2.33232e+03 -2.59062e+05 6.38185e+02 -1.44957e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53026e+04 -8.96546e+04 1.72192e+06 2.96011e+02 -2.20475e+02 Constr. rmsd 3.06204e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 47570999 vol min/aver 0.361! load imb.: force 15.0% pme mesh/force 1.039 Step Time 47571000 95142.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54628e+03 2.44545e+04 1.78242e+04 2.10249e+02 3.36169e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62261e+04 -2.40007e+03 -2.58614e+05 6.05975e+02 -1.43785e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55910e+04 -8.81942e+04 1.72216e+06 2.97555e+02 2.36520e+02 Constr. rmsd 3.12151e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47571999 vol min/aver 0.362! load imb.: force 19.2% pme mesh/force 1.002 Step Time 47572000 95144.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61544e+03 2.44361e+04 1.80849e+04 1.96690e+02 3.39996e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60283e+04 -2.03083e+03 -2.59226e+05 6.30706e+02 -1.43864e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53284e+04 -8.85360e+04 1.72232e+06 2.96150e+02 2.83830e+02 Constr. rmsd 2.96386e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 47572999 vol min/aver 0.343! load imb.: force 14.7% pme mesh/force 1.073 Step Time 47573000 95146.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64984e+03 2.47349e+04 1.78831e+04 1.74750e+02 3.41932e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59140e+04 -1.75413e+03 -2.60063e+05 6.41711e+02 -1.44400e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47830e+04 -8.96168e+04 1.72215e+06 2.93230e+02 -2.66841e+02 Constr. rmsd 2.92610e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 47573999 vol min/aver 0.312! load imb.: force 10.4% pme mesh/force 1.079 Step Time 47574000 95148.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56192e+03 2.41959e+04 1.78522e+04 1.84497e+02 3.43420e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61837e+04 -2.61379e+03 -2.58400e+05 5.90272e+02 -1.44011e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45842e+04 -8.94270e+04 1.72217e+06 2.92166e+02 -2.11457e+02 Constr. rmsd 2.97123e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47574999 vol min/aver 0.312! load imb.: force 9.7% pme mesh/force 1.087 Step Time 47575000 95150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47773e+03 2.44531e+04 1.77766e+04 1.54054e+02 3.30993e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61789e+04 -2.44073e+03 -2.59460e+05 6.42119e+02 -1.44908e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44338e+04 -9.04741e+04 1.72222e+06 2.91361e+02 -2.75741e+02 Constr. rmsd 2.95930e-06 DD step 47575999 vol min/aver 0.297 load imb.: force 8.8% pme mesh/force 1.080 Step Time 47576000 95152.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54764e+03 2.41688e+04 1.78918e+04 1.60694e+02 3.46563e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63113e+04 -2.41101e+03 -2.59364e+05 5.67705e+02 -1.44661e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48066e+04 -8.98545e+04 1.72229e+06 2.93356e+02 1.38979e+02 Constr. rmsd 3.05411e-06 DD step 47576999 vol min/aver 0.289 load imb.: force 13.1% pme mesh/force 1.027 Step Time 47577000 95154.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56311e+03 2.42443e+04 1.77332e+04 1.77621e+02 3.29254e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60798e+04 -2.37266e+03 -2.58953e+05 6.05959e+02 -1.44629e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57801e+04 -8.88486e+04 1.72234e+06 2.98567e+02 -3.25277e+02 Constr. rmsd 3.07111e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47577999 vol min/aver 0.268! load imb.: force 11.7% pme mesh/force 1.044 Step Time 47578000 95156.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51158e+03 2.44725e+04 1.77954e+04 2.22847e+02 3.38739e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62480e+04 -2.21587e+03 -2.59546e+05 6.25975e+02 -1.44498e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53359e+04 -8.91620e+04 1.72249e+06 2.96189e+02 1.74563e+02 Constr. rmsd 2.91891e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47578999 vol min/aver 0.276! load imb.: force 9.1% pme mesh/force 1.076 Step Time 47579000 95158.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43847e+03 2.43302e+04 1.78907e+04 1.60314e+02 3.49648e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63723e+04 -2.47105e+03 -2.59395e+05 5.88619e+02 -1.44589e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53987e+04 -8.91900e+04 1.72245e+06 2.96526e+02 5.15893e+02 Constr. rmsd 3.04044e-06 DD step 47579999 vol min/aver 0.276 load imb.: force 19.2% pme mesh/force 1.007 Step Time 47580000 95160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61755e+03 2.45649e+04 1.79197e+04 1.95453e+02 3.43458e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60781e+04 -2.44625e+03 -2.58719e+05 5.98920e+02 -1.43756e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49957e+04 -8.87600e+04 1.72263e+06 2.94369e+02 5.67284e+01 Constr. rmsd 3.01066e-06 DD step 47580999 vol min/aver 0.357 load imb.: force 12.8% pme mesh/force 1.073 Step Time 47581000 95162.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51147e+03 2.42218e+04 1.77725e+04 2.03838e+02 3.54385e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60604e+04 -2.28751e+03 -2.59059e+05 6.55614e+02 -1.44377e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56604e+04 -8.87170e+04 1.72272e+06 2.97927e+02 4.19870e+02 Constr. rmsd 3.20749e-06 DD step 47581999 vol min/aver 0.296 load imb.: force 10.9% pme mesh/force 1.101 Step Time 47582000 95164.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67717e+03 2.44993e+04 1.76508e+04 1.54618e+02 3.39567e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63067e+04 -2.63870e+03 -2.58649e+05 6.04037e+02 -1.43999e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56584e+04 -8.83407e+04 1.72253e+06 2.97916e+02 -3.54707e+02 Constr. rmsd 3.10926e-06 DD step 47582999 vol min/aver 0.314 load imb.: force 9.9% pme mesh/force 1.082 Step Time 47583000 95166.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59078e+03 2.45072e+04 1.79623e+04 2.10943e+02 3.40764e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59453e+04 -2.67895e+03 -2.58024e+05 5.78320e+02 -1.43501e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51662e+04 -8.83346e+04 1.72237e+06 2.95281e+02 -1.53044e+02 Constr. rmsd 3.02626e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47583999 vol min/aver 0.317! load imb.: force 9.8% pme mesh/force 1.097 Step Time 47584000 95168.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62714e+03 2.40080e+04 1.76731e+04 1.98980e+02 3.42524e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60266e+04 -2.41885e+03 -2.58874e+05 6.28210e+02 -1.44705e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55722e+04 -8.91328e+04 1.72248e+06 2.97455e+02 -1.01927e+02 Constr. rmsd 3.03357e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47584999 vol min/aver 0.329! load imb.: force 10.2% pme mesh/force 1.099 Step Time 47585000 95170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59195e+03 2.47331e+04 1.78538e+04 1.64646e+02 3.41769e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58745e+04 -2.31770e+03 -2.58784e+05 6.02086e+02 -1.43863e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56884e+04 -8.81750e+04 1.72253e+06 2.98076e+02 -1.23468e+02 Constr. rmsd 3.02085e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47585999 vol min/aver 0.336! load imb.: force 8.9% pme mesh/force 1.065 Step Time 47586000 95172.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38030e+03 2.44109e+04 1.79054e+04 1.95863e+02 3.61266e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61132e+04 -2.56783e+03 -2.58991e+05 6.35331e+02 -1.44305e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56194e+04 -8.86859e+04 1.72273e+06 2.97707e+02 6.62611e+02 Constr. rmsd 3.21034e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47586999 vol min/aver 0.310! load imb.: force 20.7% pme mesh/force 1.019 Step Time 47587000 95174.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50104e+03 2.43561e+04 1.76885e+04 2.02855e+02 3.34994e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62081e+04 -2.27442e+03 -2.59218e+05 5.87884e+02 -1.44598e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60036e+04 -8.85941e+04 1.72284e+06 2.99764e+02 4.09852e+01 Constr. rmsd 2.92323e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47587999 vol min/aver 0.302! load imb.: force 10.5% pme mesh/force 1.098 Step Time 47588000 95176.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58944e+03 2.45676e+04 1.78386e+04 1.34758e+02 3.46337e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63507e+04 -2.78929e+03 -2.58270e+05 5.99432e+02 -1.43516e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52685e+04 -8.82471e+04 1.72281e+06 2.95829e+02 3.17375e+01 Constr. rmsd 2.85303e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47588999 vol min/aver 0.327! load imb.: force 8.7% pme mesh/force 1.072 Step Time 47589000 95178.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53378e+03 2.46686e+04 1.78733e+04 1.69405e+02 3.47639e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60294e+04 -2.56643e+03 -2.58735e+05 6.11809e+02 -1.43939e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58578e+04 -8.80807e+04 1.72299e+06 2.98983e+02 3.06678e+02 Constr. rmsd 3.01243e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47589999 vol min/aver 0.334! load imb.: force 11.1% pme mesh/force 1.119 Step Time 47590000 95180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63802e+03 2.48102e+04 1.76834e+04 2.09590e+02 3.47167e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60087e+04 -2.49405e+03 -2.58532e+05 5.90169e+02 -1.43614e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60092e+04 -8.76051e+04 1.72299e+06 2.99793e+02 2.86384e+01 Constr. rmsd 2.96747e-06 DD step 47590999 vol min/aver 0.338 load imb.: force 9.1% pme mesh/force 1.109 Step Time 47591000 95182.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69441e+03 2.40466e+04 1.78755e+04 1.77758e+02 3.44084e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60187e+04 -2.37386e+03 -2.58366e+05 5.99029e+02 -1.43887e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59833e+04 -8.79037e+04 1.72293e+06 2.99655e+02 2.84782e+01 Constr. rmsd 3.15386e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47591999 vol min/aver 0.304! load imb.: force 10.4% pme mesh/force 1.056 Step Time 47592000 95184.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45910e+03 2.44591e+04 1.78774e+04 1.77971e+02 3.55570e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61107e+04 -2.74423e+03 -2.57801e+05 6.41581e+02 -1.43264e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59473e+04 -8.73166e+04 1.72286e+06 2.99462e+02 6.23524e+02 Constr. rmsd 2.88912e-06 DD step 47592999 vol min/aver 0.307 load imb.: force 11.3% pme mesh/force 1.085 Step Time 47593000 95186.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41343e+03 2.45819e+04 1.79906e+04 1.88962e+02 3.49854e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61251e+04 -3.13123e+03 -2.57948e+05 6.01149e+02 -1.43680e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52986e+04 -8.83813e+04 1.72290e+06 2.95990e+02 6.75411e+01 Constr. rmsd 3.01433e-06 DD step 47593999 vol min/aver 0.316 load imb.: force 11.9% pme mesh/force 1.097 Step Time 47594000 95188.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36065e+03 2.45771e+04 1.79327e+04 2.08929e+02 3.48840e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58210e+04 -2.44923e+03 -2.58255e+05 6.60107e+02 -1.43655e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53456e+04 -8.83097e+04 1.72291e+06 2.96241e+02 2.00490e+01 Constr. rmsd 3.09263e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47594999 vol min/aver 0.315! load imb.: force 9.0% pme mesh/force 1.105 Step Time 47595000 95190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55497e+03 2.45755e+04 1.79659e+04 2.01931e+02 3.49254e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58419e+04 -1.88614e+03 -2.58475e+05 6.19869e+02 -1.43109e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52936e+04 -8.78149e+04 1.72298e+06 2.95963e+02 1.54107e+02 Constr. rmsd 3.06991e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47595999 vol min/aver 0.314! load imb.: force 13.3% pme mesh/force 1.074 Step Time 47596000 95192.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50695e+03 2.44239e+04 1.78307e+04 1.56672e+02 3.47709e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61768e+04 -2.45458e+03 -2.59351e+05 6.41751e+02 -1.44591e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57219e+04 -8.88694e+04 1.72308e+06 2.98255e+02 -5.34464e+01 Constr. rmsd 3.09546e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47596999 vol min/aver 0.337! load imb.: force 13.9% pme mesh/force 1.094 Step Time 47597000 95194.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43712e+03 2.44418e+04 1.78278e+04 1.98871e+02 3.54894e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60555e+04 -2.90994e+03 -2.57503e+05 6.13667e+02 -1.43289e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62116e+04 -8.70777e+04 1.72323e+06 3.00877e+02 1.17414e+02 Constr. rmsd 3.06530e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 47597999 vol min/aver 0.348! load imb.: force 10.2% pme mesh/force 1.086 Step Time 47598000 95196.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45423e+03 2.44602e+04 1.78662e+04 2.00556e+02 3.40461e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59815e+04 -2.60132e+03 -2.58069e+05 6.31923e+02 -1.43671e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57265e+04 -8.79443e+04 1.72318e+06 2.98280e+02 -3.35055e+01 Constr. rmsd 3.02601e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47598999 vol min/aver 0.330! load imb.: force 13.8% pme mesh/force 1.100 Step Time 47599000 95198.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34250e+03 2.44186e+04 1.79397e+04 1.61743e+02 3.38395e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60466e+04 -2.91834e+03 -2.57956e+05 6.50169e+02 -1.43931e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52002e+04 -8.87309e+04 1.72326e+06 2.95463e+02 -1.48758e+02 Constr. rmsd 2.89033e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47599999 vol min/aver 0.318! load imb.: force 10.7% pme mesh/force 1.079 Step Time 47600000 95200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50115e+03 2.40882e+04 1.77786e+04 1.90600e+02 3.44385e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62857e+04 -2.58259e+03 -2.58997e+05 6.23505e+02 -1.44668e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56065e+04 -8.90620e+04 1.72330e+06 2.97638e+02 8.58859e+01 Constr. rmsd 2.87222e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47600999 vol min/aver 0.336! load imb.: force 13.1% pme mesh/force 1.048 Step Time 47601000 95202.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58224e+03 2.46249e+04 1.78321e+04 2.35990e+02 3.44506e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59155e+04 -2.40247e+03 -2.58776e+05 6.35582e+02 -1.43907e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53914e+04 -8.85156e+04 1.72354e+06 2.96486e+02 2.93933e+02 Constr. rmsd 2.94862e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47601999 vol min/aver 0.323! load imb.: force 9.1% pme mesh/force 1.098 Step Time 47602000 95204.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49314e+03 2.43114e+04 1.77004e+04 1.97092e+02 3.34090e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61603e+04 -1.73991e+03 -2.60240e+05 6.31606e+02 -1.45145e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63182e+04 -8.88267e+04 1.72348e+06 3.01447e+02 4.55750e+02 Constr. rmsd 3.12556e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47602999 vol min/aver 0.303! load imb.: force 14.4% pme mesh/force 1.078 Step Time 47603000 95206.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53116e+03 2.42962e+04 1.77682e+04 1.76941e+02 3.41221e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60168e+04 -2.54572e+03 -2.58943e+05 6.39296e+02 -1.44648e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51851e+04 -8.94626e+04 1.72350e+06 2.95382e+02 1.70276e+02 Constr. rmsd 3.05661e-06 DD step 47603999 vol min/aver 0.295 load imb.: force 8.8% pme mesh/force 1.053 Step Time 47604000 95208.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40625e+03 2.41956e+04 1.76455e+04 2.21136e+02 3.47899e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61596e+04 -2.10415e+03 -2.59741e+05 6.23571e+02 -1.45114e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48638e+04 -9.02505e+04 1.72360e+06 2.93663e+02 1.12560e+02 Constr. rmsd 2.98446e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47604999 vol min/aver 0.309! load imb.: force 9.5% pme mesh/force 1.122 Step Time 47605000 95210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53934e+03 2.43849e+04 1.77564e+04 1.78408e+02 3.42143e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61387e+04 -1.92205e+03 -2.60068e+05 6.12556e+02 -1.44959e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50516e+04 -8.99070e+04 1.72355e+06 2.94668e+02 -1.81725e+02 Constr. rmsd 2.94645e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 47605999 vol min/aver 0.315! load imb.: force 11.0% pme mesh/force 1.067 Step Time 47606000 95212.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50536e+03 2.39047e+04 1.79146e+04 1.63955e+02 3.52000e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63228e+04 -3.15054e+03 -2.58675e+05 5.90005e+02 -1.44904e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53476e+04 -8.95567e+04 1.72355e+06 2.96252e+02 -1.35362e+01 Constr. rmsd 3.07141e-06 DD step 47606999 vol min/aver 0.333 load imb.: force 7.7% pme mesh/force 1.122 Step Time 47607000 95214.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47037e+03 2.41281e+04 1.78109e+04 1.81317e+02 3.34174e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59050e+04 -2.46725e+03 -2.58811e+05 6.17879e+02 -1.44823e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46856e+04 -9.01375e+04 1.72360e+06 2.92709e+02 -6.12537e+01 Constr. rmsd 2.97446e-06 DD step 47607999 vol min/aver 0.349 load imb.: force 10.2% pme mesh/force 1.092 Step Time 47608000 95216.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35053e+03 2.46375e+04 1.78555e+04 1.92525e+02 3.44604e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60939e+04 -2.77216e+03 -2.58645e+05 6.12295e+02 -1.44229e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55380e+04 -8.86906e+04 1.72366e+06 2.97271e+02 7.47869e+01 Constr. rmsd 3.02092e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47608999 vol min/aver 0.343! load imb.: force 11.2% pme mesh/force 1.052 Step Time 47609000 95218.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55540e+03 2.41312e+04 1.78208e+04 1.78260e+02 3.51279e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61491e+04 -1.87803e+03 -2.60229e+05 6.07428e+02 -1.45152e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47303e+04 -9.04214e+04 1.72382e+06 2.92948e+02 6.79739e+02 Constr. rmsd 2.96320e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47609999 vol min/aver 0.325! load imb.: force 9.0% pme mesh/force 1.052 Step Time 47610000 95220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38586e+03 2.42749e+04 1.77701e+04 1.92626e+02 3.38856e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62393e+04 -2.17202e+03 -2.59894e+05 6.13335e+02 -1.45201e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49256e+04 -9.02755e+04 1.72376e+06 2.93993e+02 1.53277e+02 Constr. rmsd 2.90656e-06 DD step 47610999 vol min/aver 0.337 load imb.: force 9.1% pme mesh/force 1.073 Step Time 47611000 95222.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33825e+03 2.42786e+04 1.78041e+04 2.16850e+02 3.43393e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61392e+04 -1.65800e+03 -2.59990e+05 6.26041e+02 -1.44811e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49230e+04 -8.98876e+04 1.72390e+06 2.93980e+02 1.68670e+02 Constr. rmsd 2.91002e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47611999 vol min/aver 0.362! load imb.: force 11.3% pme mesh/force 1.085 Step Time 47612000 95224.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50514e+03 2.41546e+04 1.76398e+04 1.73097e+02 3.37658e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59824e+04 -2.99553e+03 -2.57957e+05 5.82663e+02 -1.44538e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50580e+04 -8.94803e+04 1.72386e+06 2.94702e+02 -3.84617e+02 Constr. rmsd 3.08473e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47612999 vol min/aver 0.355! load imb.: force 12.1% pme mesh/force 1.136 Step Time 47613000 95226.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54366e+03 2.44651e+04 1.76126e+04 1.67818e+02 3.49232e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60969e+04 -2.22212e+03 -2.58894e+05 6.26450e+02 -1.44111e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55885e+04 -8.85226e+04 1.72384e+06 2.97542e+02 2.93447e+02 Constr. rmsd 3.00956e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47613999 vol min/aver 0.338! load imb.: force 13.1% pme mesh/force 1.123 Step Time 47614000 95228.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57651e+03 2.42444e+04 1.78098e+04 1.68595e+02 3.50352e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61246e+04 -2.21694e+03 -2.59003e+05 6.03503e+02 -1.44189e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55702e+04 -8.86188e+04 1.72388e+06 2.97444e+02 1.86774e+02 Constr. rmsd 3.03554e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47614999 vol min/aver 0.326! load imb.: force 12.3% pme mesh/force 1.047 Step Time 47615000 95230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40615e+03 2.45017e+04 1.78393e+04 2.26155e+02 3.53284e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59145e+04 -2.73947e+03 -2.58280e+05 6.02668e+02 -1.43996e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45726e+04 -8.94236e+04 1.72408e+06 2.92104e+02 2.42125e+02 Constr. rmsd 3.03396e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47615999 vol min/aver 0.326! load imb.: force 9.1% pme mesh/force 1.090 Step Time 47616000 95232.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41414e+03 2.46655e+04 1.75925e+04 1.53349e+02 3.29297e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61355e+04 -2.96665e+03 -2.58411e+05 5.92744e+02 -1.44531e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48954e+04 -8.96357e+04 1.72394e+06 2.93832e+02 -2.69307e+02 Constr. rmsd 2.94853e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47616999 vol min/aver 0.352! load imb.: force 9.2% pme mesh/force 1.081 Step Time 47617000 95234.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46833e+03 2.45330e+04 1.76149e+04 1.68799e+02 3.36124e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61932e+04 -2.74321e+03 -2.58513e+05 6.23508e+02 -1.44293e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55583e+04 -8.87352e+04 1.72396e+06 2.97380e+02 2.89372e+00 Constr. rmsd 3.03492e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47617999 vol min/aver 0.321! load imb.: force 12.9% pme mesh/force 1.064 Step Time 47618000 95236.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53255e+03 2.44955e+04 1.78129e+04 1.92420e+02 3.43043e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61894e+04 -2.75891e+03 -2.58272e+05 5.87359e+02 -1.43790e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50983e+04 -8.86919e+04 1.72399e+06 2.94918e+02 -2.29741e+02 Constr. rmsd 2.91852e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47618999 vol min/aver 0.335! load imb.: force 8.5% pme mesh/force 1.061 Step Time 47619000 95238.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44468e+03 2.41798e+04 1.78209e+04 1.85194e+02 3.42825e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62634e+04 -2.65611e+03 -2.58859e+05 6.41585e+02 -1.44551e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58686e+04 -8.86826e+04 1.72408e+06 2.99041e+02 8.51349e+01 Constr. rmsd 3.14265e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47619999 vol min/aver 0.330! load imb.: force 10.1% pme mesh/force 1.092 Step Time 47620000 95240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49062e+03 2.40577e+04 1.77619e+04 1.88007e+02 3.49429e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61732e+04 -2.15970e+03 -2.59374e+05 6.08299e+02 -1.44759e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58071e+04 -8.89522e+04 1.72407e+06 2.98712e+02 -2.14506e+02 Constr. rmsd 3.00285e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47620999 vol min/aver 0.338! load imb.: force 11.5% pme mesh/force 1.075 Step Time 47621000 95242.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48641e+03 2.42455e+04 1.77551e+04 1.51888e+02 3.47071e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60910e+04 -2.14834e+03 -2.58937e+05 6.29176e+02 -1.44255e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59253e+04 -8.83300e+04 1.72412e+06 2.99344e+02 3.91375e+02 Constr. rmsd 3.10940e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47621999 vol min/aver 0.344! load imb.: force 14.4% pme mesh/force 1.079 Step Time 47622000 95244.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62874e+03 2.48058e+04 1.77846e+04 1.77843e+02 3.29640e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60393e+04 -2.42033e+03 -2.58299e+05 6.09276e+02 -1.43377e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55235e+04 -8.78536e+04 1.72419e+06 2.97194e+02 -2.75563e+02 Constr. rmsd 3.02907e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47622999 vol min/aver 0.345! load imb.: force 11.3% pme mesh/force 1.087 Step Time 47623000 95246.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39139e+03 2.44857e+04 1.76764e+04 1.82232e+02 3.38895e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61368e+04 -2.61549e+03 -2.58282e+05 6.47142e+02 -1.43989e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58480e+04 -8.81406e+04 1.72415e+06 2.98931e+02 2.07248e+02 Constr. rmsd 2.98158e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47623999 vol min/aver 0.326! load imb.: force 10.2% pme mesh/force 1.069 Step Time 47624000 95248.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48412e+03 2.46200e+04 1.79842e+04 1.94066e+02 3.37479e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59344e+04 -2.31656e+03 -2.58212e+05 6.22003e+02 -1.43315e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53582e+04 -8.79564e+04 1.72413e+06 2.96309e+02 -2.59314e+02 Constr. rmsd 2.96487e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47624999 vol min/aver 0.344! load imb.: force 11.6% pme mesh/force 1.101 Step Time 47625000 95250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55848e+03 2.40743e+04 1.79718e+04 1.91149e+02 3.44749e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61309e+04 -2.48393e+03 -2.57938e+05 6.34289e+02 -1.43413e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44746e+04 -8.89387e+04 1.72408e+06 2.91579e+02 -2.87061e+02 Constr. rmsd 3.06146e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 47625999 vol min/aver 0.322! load imb.: force 10.2% pme mesh/force 1.129 Step Time 47626000 95252.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27847e+03 2.43932e+04 1.78229e+04 1.91858e+02 3.48944e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62458e+04 -2.97174e+03 -2.58100e+05 6.54739e+02 -1.43995e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53504e+04 -8.86446e+04 1.72409e+06 2.96267e+02 4.66588e+02 Constr. rmsd 2.92794e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47626999 vol min/aver 0.287! load imb.: force 13.9% pme mesh/force 1.097 Step Time 47627000 95254.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49483e+03 2.43356e+04 1.79927e+04 1.85659e+02 3.51654e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61153e+04 -2.19042e+03 -2.58290e+05 6.08617e+02 -1.43231e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53209e+04 -8.79105e+04 1.72421e+06 2.96109e+02 1.44618e+01 Constr. rmsd 3.12527e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47627999 vol min/aver 0.287! load imb.: force 12.4% pme mesh/force 1.140 Step Time 47628000 95256.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50784e+03 2.44853e+04 1.78647e+04 1.52564e+02 3.34880e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57202e+04 -2.18687e+03 -2.58701e+05 6.27060e+02 -1.44182e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44093e+04 -8.97722e+04 1.72423e+06 2.91230e+02 -3.24906e+02 Constr. rmsd 3.01945e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47628999 vol min/aver 0.302! load imb.: force 9.8% pme mesh/force 1.105 Step Time 47629000 95258.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49935e+03 2.44826e+04 1.80620e+04 1.59310e+02 3.45590e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60890e+04 -2.08006e+03 -2.59354e+05 5.99575e+02 -1.44087e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57068e+04 -8.83798e+04 1.72443e+06 2.98175e+02 2.79021e+02 Constr. rmsd 3.11697e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47629999 vol min/aver 0.314! load imb.: force 7.5% pme mesh/force 1.153 Step Time 47630000 95260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55683e+03 2.46311e+04 1.78971e+04 1.73665e+02 3.34802e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61575e+04 -1.66485e+03 -2.59766e+05 6.00565e+02 -1.44066e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55177e+04 -8.85479e+04 1.72446e+06 2.97163e+02 -4.73162e+02 Constr. rmsd 3.04657e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47630999 vol min/aver 0.306! load imb.: force 9.7% pme mesh/force 1.122 Step Time 47631000 95262.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51431e+03 2.43605e+04 1.79584e+04 2.22751e+02 3.38713e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64176e+04 -3.33655e+03 -2.57990e+05 6.24131e+02 -1.43842e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55529e+04 -8.82892e+04 1.72445e+06 2.97351e+02 -3.63150e+02 Constr. rmsd 2.92171e-06 DD step 47631999 vol min/aver 0.303 load imb.: force 12.4% pme mesh/force 1.089 Step Time 47632000 95264.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51137e+03 2.44067e+04 1.79150e+04 1.68763e+02 3.43265e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64605e+04 -2.63540e+03 -2.58191e+05 5.81997e+02 -1.43350e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54442e+04 -8.79057e+04 1.72449e+06 2.96769e+02 -1.63449e+02 Constr. rmsd 3.01840e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47632999 vol min/aver 0.320! load imb.: force 8.2% pme mesh/force 1.118 Step Time 47633000 95266.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52413e+03 2.47736e+04 1.77901e+04 1.98783e+02 3.44190e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59145e+04 -3.04724e+03 -2.57395e+05 5.98502e+02 -1.43200e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56309e+04 -8.75694e+04 1.72447e+06 2.97769e+02 -2.41631e+02 Constr. rmsd 2.91910e-06 DD step 47633999 vol min/aver 0.311 load imb.: force 18.2% pme mesh/force 1.111 Step Time 47634000 95268.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49376e+03 2.42972e+04 1.79148e+04 1.66100e+02 3.39075e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60515e+04 -2.49136e+03 -2.58653e+05 5.80047e+02 -1.44250e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53344e+04 -8.89160e+04 1.72446e+06 2.96182e+02 -7.54369e+01 Constr. rmsd 3.06765e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47634999 vol min/aver 0.318! load imb.: force 11.2% pme mesh/force 1.088 Step Time 47635000 95270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36554e+03 2.38182e+04 1.81361e+04 1.61336e+02 3.38954e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61126e+04 -3.06317e+03 -2.58377e+05 5.88613e+02 -1.44868e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53145e+04 -8.95536e+04 1.72447e+06 2.96075e+02 -4.21102e+02 Constr. rmsd 3.01507e-06 DD step 47635999 vol min/aver 0.308 load imb.: force 12.0% pme mesh/force 1.109 Step Time 47636000 95272.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31863e+03 2.44080e+04 1.79223e+04 2.39990e+02 3.37698e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58911e+04 -1.53492e+03 -2.60455e+05 6.39780e+02 -1.45193e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41610e+04 -9.10321e+04 1.72471e+06 2.89901e+02 3.14221e+02 Constr. rmsd 2.90303e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47636999 vol min/aver 0.287! load imb.: force 9.6% pme mesh/force 1.094 Step Time 47637000 95274.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71696e+03 2.42300e+04 1.80618e+04 1.89396e+02 3.33647e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59687e+04 -2.42480e+03 -2.58972e+05 6.14533e+02 -1.44279e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56156e+04 -8.86631e+04 1.72469e+06 2.97687e+02 -4.40632e+02 Constr. rmsd 3.08465e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47637999 vol min/aver 0.306! load imb.: force 11.1% pme mesh/force 1.134 Step Time 47638000 95276.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53560e+03 2.40592e+04 1.79662e+04 1.95177e+02 3.48029e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61182e+04 -2.26653e+03 -2.58547e+05 5.83922e+02 -1.43875e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55599e+04 -8.83152e+04 1.72465e+06 2.97388e+02 5.74659e+01 Constr. rmsd 3.02054e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47638999 vol min/aver 0.288! load imb.: force 10.0% pme mesh/force 1.127 Step Time 47639000 95278.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55138e+03 2.45810e+04 1.77762e+04 1.92943e+02 3.49409e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63885e+04 -2.80151e+03 -2.58628e+05 6.40959e+02 -1.43804e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50837e+04 -8.87208e+04 1.72487e+06 2.94840e+02 -1.03004e+02 Constr. rmsd 3.00590e-06 DD step 47639999 vol min/aver 0.312 load imb.: force 11.6% pme mesh/force 1.132 Step Time 47640000 95280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29025e+03 2.46037e+04 1.79970e+04 1.89607e+02 3.50032e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61501e+04 -1.86140e+03 -2.59949e+05 6.10743e+02 -1.44468e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60296e+04 -8.84388e+04 1.72486e+06 2.99903e+02 6.08213e+02 Constr. rmsd 3.11060e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47640999 vol min/aver 0.315! load imb.: force 14.6% pme mesh/force 1.096 Step Time 47641000 95282.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59977e+03 2.46047e+04 1.79411e+04 2.01006e+02 3.48072e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60998e+04 -2.25085e+03 -2.58596e+05 6.14022e+02 -1.43306e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52149e+04 -8.80908e+04 1.72473e+06 2.95542e+02 -2.70210e+01 Constr. rmsd 3.11581e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47641999 vol min/aver 0.284! load imb.: force 10.1% pme mesh/force 1.092 Step Time 47642000 95284.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54906e+03 2.48325e+04 1.80013e+04 1.93180e+02 3.33102e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58261e+04 -2.13474e+03 -2.58562e+05 5.83912e+02 -1.43379e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56149e+04 -8.77645e+04 1.72486e+06 2.97683e+02 2.19476e+02 Constr. rmsd 3.09868e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47642999 vol min/aver 0.314! load imb.: force 9.7% pme mesh/force 1.093 Step Time 47643000 95286.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33853e+03 2.42340e+04 1.79235e+04 1.91067e+02 3.53326e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62941e+04 -1.80735e+03 -2.59571e+05 6.26907e+02 -1.44237e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47053e+04 -8.95318e+04 1.72492e+06 2.92814e+02 3.10875e+02 Constr. rmsd 2.96219e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47643999 vol min/aver 0.309! load imb.: force 15.9% pme mesh/force 1.102 Step Time 47644000 95288.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34412e+03 2.39398e+04 1.80744e+04 1.87018e+02 3.54298e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60240e+04 -2.86869e+03 -2.58106e+05 6.36421e+02 -1.44226e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47289e+04 -8.94972e+04 1.72488e+06 2.92941e+02 -1.44636e+02 Constr. rmsd 3.09856e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47644999 vol min/aver 0.315! load imb.: force 8.8% pme mesh/force 1.134 Step Time 47645000 95290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37875e+03 2.45140e+04 1.77491e+04 2.17507e+02 3.33293e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60008e+04 -2.04448e+03 -2.59484e+05 6.42414e+02 -1.44693e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50103e+04 -8.96823e+04 1.72501e+06 2.94447e+02 1.13059e+01 Constr. rmsd 2.96790e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47645999 vol min/aver 0.312! load imb.: force 8.7% pme mesh/force 1.111 Step Time 47646000 95292.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57410e+03 2.47966e+04 1.77609e+04 1.89032e+02 3.42286e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58220e+04 -1.99221e+03 -2.58205e+05 6.08249e+02 -1.43023e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60787e+04 -8.69445e+04 1.72508e+06 3.00165e+02 1.57300e+02 Constr. rmsd 3.03232e-06 DD step 47646999 vol min/aver 0.293 load imb.: force 9.3% pme mesh/force 1.092 Step Time 47647000 95294.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49394e+03 2.47652e+04 1.79617e+04 1.82372e+02 3.37021e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62036e+04 -2.45996e+03 -2.58919e+05 6.08922e+02 -1.43793e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55332e+04 -8.82601e+04 1.72520e+06 2.97245e+02 -2.33405e+02 Constr. rmsd 2.91219e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 47647999 vol min/aver 0.300! load imb.: force 10.2% pme mesh/force 1.108 Step Time 47648000 95296.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53437e+03 2.44176e+04 1.77390e+04 1.86446e+02 3.44941e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61745e+04 -2.07604e+03 -2.59068e+05 5.93837e+02 -1.44048e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50298e+04 -8.90187e+04 1.72511e+06 2.94551e+02 2.43041e+01 Constr. rmsd 2.96136e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47648999 vol min/aver 0.302! load imb.: force 13.0% pme mesh/force 1.120 Step Time 47649000 95298.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47529e+03 2.50102e+04 1.80638e+04 1.96442e+02 3.42990e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61306e+04 -2.48979e+03 -2.58715e+05 6.20745e+02 -1.43278e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63267e+04 -8.69511e+04 1.72513e+06 3.01493e+02 3.14187e+02 Constr. rmsd 2.93016e-06 DD step 47649999 vol min/aver 0.272 load imb.: force 10.9% pme mesh/force 1.075 Step Time 47650000 95300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51024e+03 2.44210e+04 1.78897e+04 2.01546e+02 3.38977e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60412e+04 -2.35421e+03 -2.58976e+05 6.10457e+02 -1.44267e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60358e+04 -8.82307e+04 1.72518e+06 2.99936e+02 1.43028e+01 Constr. rmsd 3.12132e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47650999 vol min/aver 0.273! load imb.: force 9.5% pme mesh/force 1.051 Step Time 47651000 95302.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45599e+03 2.42888e+04 1.77643e+04 2.08826e+02 3.29022e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58830e+04 -1.79241e+03 -2.59269e+05 6.18727e+02 -1.44551e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49051e+04 -8.96461e+04 1.72521e+06 2.93884e+02 4.93205e+02 Constr. rmsd 3.04265e-06 DD step 47651999 vol min/aver 0.279 load imb.: force 9.4% pme mesh/force 1.090 Step Time 47652000 95304.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58496e+03 2.45187e+04 1.77389e+04 2.17551e+02 3.36423e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60540e+04 -2.06807e+03 -2.58733e+05 6.06223e+02 -1.43717e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59309e+04 -8.77858e+04 1.72530e+06 2.99375e+02 6.22069e+01 Constr. rmsd 3.16474e-06 DD step 47652999 vol min/aver 0.292 load imb.: force 13.6% pme mesh/force 1.026 Step Time 47653000 95306.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48932e+03 2.39832e+04 1.77633e+04 2.24509e+02 3.49022e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62924e+04 -2.70864e+03 -2.58587e+05 5.98009e+02 -1.44455e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55489e+04 -8.89061e+04 1.72528e+06 2.97330e+02 1.55373e+02 Constr. rmsd 2.99733e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47653999 vol min/aver 0.270! load imb.: force 9.8% pme mesh/force 1.081 Step Time 47654000 95308.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48223e+03 2.45116e+04 1.78701e+04 2.07637e+02 3.43356e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61630e+04 -1.84466e+03 -2.59088e+05 5.99960e+02 -1.43665e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53805e+04 -8.82843e+04 1.72547e+06 2.96428e+02 4.35469e+02 Constr. rmsd 2.94000e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47654999 vol min/aver 0.269! load imb.: force 12.2% pme mesh/force 1.081 Step Time 47655000 95310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42926e+03 2.43694e+04 1.78747e+04 1.86515e+02 3.48391e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61860e+04 -2.45680e+03 -2.58896e+05 5.82332e+02 -1.44241e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57797e+04 -8.84613e+04 1.72551e+06 2.98565e+02 3.14186e+02 Constr. rmsd 3.06889e-06 DD step 47655999 vol min/aver 0.283 load imb.: force 10.4% pme mesh/force 1.094 Step Time 47656000 95312.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47514e+03 2.48551e+04 1.77236e+04 2.13874e+02 3.33455e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62113e+04 -2.02001e+03 -2.58840e+05 5.82030e+02 -1.43464e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56291e+04 -8.78351e+04 1.72545e+06 2.97759e+02 -2.35285e+02 Constr. rmsd 3.00462e-06 DD step 47656999 vol min/aver 0.284 load imb.: force 11.4% pme mesh/force 1.053 Step Time 47657000 95314.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61298e+03 2.41927e+04 1.79072e+04 2.13233e+02 3.38895e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63398e+04 -2.41768e+03 -2.58982e+05 6.17921e+02 -1.44127e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52984e+04 -8.88287e+04 1.72551e+06 2.95989e+02 -4.31294e+02 Constr. rmsd 2.95699e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47657999 vol min/aver 0.295! load imb.: force 8.6% pme mesh/force 1.075 Step Time 47658000 95316.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40431e+03 2.46079e+04 1.77390e+04 1.81835e+02 3.39201e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63940e+04 -2.10552e+03 -2.58759e+05 5.86419e+02 -1.43559e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47230e+04 -8.88361e+04 1.72558e+06 2.92909e+02 1.20384e+02 Constr. rmsd 3.03411e-06 DD step 47658999 vol min/aver 0.281 load imb.: force 13.6% pme mesh/force 1.064 Step Time 47659000 95318.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61173e+03 2.45666e+04 1.77145e+04 1.70083e+02 3.34530e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65756e+04 -2.26065e+03 -2.58835e+05 6.44230e+02 -1.43467e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46672e+04 -8.88001e+04 1.72559e+06 2.92610e+02 -1.62984e+02 Constr. rmsd 2.99134e-06 DD step 47659999 vol min/aver 0.280 load imb.: force 9.1% pme mesh/force 1.089 Step Time 47660000 95320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40998e+03 2.41017e+04 1.78506e+04 1.95966e+02 3.39382e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63428e+04 -1.63801e+03 -2.59712e+05 6.15162e+02 -1.44440e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54927e+04 -8.89475e+04 1.72565e+06 2.97029e+02 1.38900e+02 Constr. rmsd 3.19447e-06 DD step 47660999 vol min/aver 0.288 load imb.: force 8.2% pme mesh/force 1.094 Step Time 47661000 95322.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51237e+03 2.49172e+04 1.78196e+04 1.85191e+02 3.43392e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62152e+04 -2.37227e+03 -2.58302e+05 6.15899e+02 -1.42975e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59099e+04 -8.70653e+04 1.72564e+06 2.99262e+02 2.27547e+01 Constr. rmsd 3.11931e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47661999 vol min/aver 0.300! load imb.: force 9.7% pme mesh/force 1.072 Step Time 47662000 95324.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58159e+03 2.45859e+04 1.78075e+04 1.87873e+02 3.43715e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61078e+04 -2.47645e+03 -2.57983e+05 5.90526e+02 -1.43161e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55284e+04 -8.76326e+04 1.72559e+06 2.97220e+02 -2.18409e+02 Constr. rmsd 2.86949e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47662999 vol min/aver 0.290! load imb.: force 10.3% pme mesh/force 1.081 Step Time 47663000 95326.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44961e+03 2.41767e+04 1.79173e+04 1.89575e+02 3.38525e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61384e+04 -2.43918e+03 -2.58337e+05 6.58875e+02 -1.43861e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50894e+04 -8.87712e+04 1.72561e+06 2.94870e+02 -1.72554e+02 Constr. rmsd 2.96887e-06 DD step 47663999 vol min/aver 0.280 load imb.: force 13.3% pme mesh/force 1.074 Step Time 47664000 95328.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61845e+03 2.42241e+04 1.77786e+04 1.51363e+02 3.33741e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63108e+04 -1.78128e+03 -2.59998e+05 6.10099e+02 -1.44749e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51198e+04 -8.96289e+04 1.72576e+06 2.95033e+02 -2.81899e+02 Constr. rmsd 3.02515e-06 DD step 47664999 vol min/aver 0.289 load imb.: force 10.2% pme mesh/force 1.065 Step Time 47665000 95330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43116e+03 2.45425e+04 1.79024e+04 1.96119e+02 3.55958e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63818e+04 -2.51082e+03 -2.58705e+05 5.60073e+02 -1.43643e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57220e+04 -8.79206e+04 1.72586e+06 2.98256e+02 2.15500e+02 Constr. rmsd 2.98686e-06 DD step 47665999 vol min/aver 0.286 load imb.: force 8.3% pme mesh/force 1.066 Step Time 47666000 95332.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42820e+03 2.40396e+04 1.77761e+04 1.58072e+02 3.42687e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61375e+04 -1.95392e+03 -2.59155e+05 6.51301e+02 -1.44491e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48658e+04 -8.96252e+04 1.72565e+06 2.93673e+02 -4.56729e+01 Constr. rmsd 2.96398e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47666999 vol min/aver 0.295! load imb.: force 10.9% pme mesh/force 1.095 Step Time 47667000 95334.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48936e+03 2.42381e+04 1.76971e+04 2.01458e+02 3.45789e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64556e+04 -2.13400e+03 -2.59765e+05 6.20059e+02 -1.44740e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56315e+04 -8.91082e+04 1.72574e+06 2.97772e+02 7.14752e+01 Constr. rmsd 3.06048e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47667999 vol min/aver 0.279! load imb.: force 9.9% pme mesh/force 1.062 Step Time 47668000 95336.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49973e+03 2.45823e+04 1.76335e+04 1.84088e+02 3.40301e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63313e+04 -1.32910e+03 -2.59734e+05 5.76643e+02 -1.43852e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49477e+04 -8.89045e+04 1.72575e+06 2.94112e+02 1.50050e+02 Constr. rmsd 2.88943e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47668999 vol min/aver 0.299! load imb.: force 8.7% pme mesh/force 1.081 Step Time 47669000 95338.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41671e+03 2.44067e+04 1.75982e+04 1.76541e+02 3.52292e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61841e+04 -2.16257e+03 -2.59104e+05 6.02361e+02 -1.44359e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50893e+04 -8.92696e+04 1.72588e+06 2.94869e+02 -1.44451e+02 Constr. rmsd 3.03217e-06 DD step 47669999 vol min/aver 0.297 load imb.: force 9.3% pme mesh/force 1.066 Step Time 47670000 95340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40017e+03 2.48043e+04 1.77642e+04 2.00820e+02 3.32313e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60583e+04 -2.34004e+03 -2.59293e+05 5.93971e+02 -1.44488e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53635e+04 -8.91244e+04 1.72588e+06 2.96337e+02 8.55690e+01 Constr. rmsd 3.00118e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47670999 vol min/aver 0.294! load imb.: force 12.1% pme mesh/force 1.092 Step Time 47671000 95342.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56975e+03 2.46731e+04 1.76637e+04 1.55285e+02 3.55059e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65279e+04 -3.06194e+03 -2.57671e+05 6.51665e+02 -1.42941e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46641e+04 -8.82767e+04 1.72587e+06 2.92594e+02 -4.14440e+02 Constr. rmsd 2.99141e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47671999 vol min/aver 0.290! load imb.: force 8.4% pme mesh/force 1.062 Step Time 47672000 95344.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58269e+03 2.39007e+04 1.78190e+04 2.04120e+02 3.32708e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63406e+04 -2.91815e+03 -2.58069e+05 6.25855e+02 -1.44187e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55690e+04 -8.86178e+04 1.72581e+06 2.97437e+02 -4.80307e+02 Constr. rmsd 3.14384e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47672999 vol min/aver 0.284! load imb.: force 7.7% pme mesh/force 1.096 Step Time 47673000 95346.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56560e+03 2.44290e+04 1.79296e+04 1.55770e+02 3.37155e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63189e+04 -2.04215e+03 -2.59516e+05 6.14770e+02 -1.44173e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47767e+04 -8.93966e+04 1.72603e+06 2.93196e+02 8.72799e+01 Constr. rmsd 2.97649e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47673999 vol min/aver 0.292! load imb.: force 10.5% pme mesh/force 1.070 Step Time 47674000 95348.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64150e+03 2.41169e+04 1.78403e+04 1.80177e+02 3.45002e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65662e+04 -2.12131e+03 -2.59428e+05 6.32997e+02 -1.44121e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49519e+04 -8.91690e+04 1.72612e+06 2.94134e+02 -2.60072e+01 Constr. rmsd 3.07486e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47674999 vol min/aver 0.283! load imb.: force 10.9% pme mesh/force 1.109 Step Time 47675000 95350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54004e+03 2.42344e+04 1.77825e+04 1.75717e+02 3.43070e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63481e+04 -1.77366e+03 -2.59994e+05 6.22626e+02 -1.44634e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48830e+04 -8.97507e+04 1.72615e+06 2.93766e+02 -2.53588e+01 Constr. rmsd 2.88650e-06 DD step 47675999 vol min/aver 0.286 load imb.: force 10.1% pme mesh/force 1.074 Step Time 47676000 95352.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48266e+03 2.43483e+04 1.77063e+04 1.97212e+02 3.46611e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64580e+04 -2.09711e+03 -2.59327e+05 6.18544e+02 -1.44147e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49431e+04 -8.92035e+04 1.72611e+06 2.94087e+02 1.39329e+02 Constr. rmsd 3.05981e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47676999 vol min/aver 0.288! load imb.: force 11.8% pme mesh/force 1.025 Step Time 47677000 95354.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40823e+03 2.40848e+04 1.77061e+04 2.05607e+02 3.39377e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63841e+04 -2.62014e+03 -2.59310e+05 6.53942e+02 -1.45094e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50149e+04 -9.00791e+04 1.72624e+06 2.94472e+02 3.46126e+02 Constr. rmsd 2.93664e-06 DD step 47677999 vol min/aver 0.273 load imb.: force 9.5% pme mesh/force 1.116 Step Time 47678000 95356.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56081e+03 2.44637e+04 1.76221e+04 1.85456e+02 3.33139e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63432e+04 -1.65747e+03 -2.59833e+05 6.18226e+02 -1.44366e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58073e+04 -8.85583e+04 1.72625e+06 2.98713e+02 3.43725e+02 Constr. rmsd 3.11270e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47678999 vol min/aver 0.282! load imb.: force 9.0% pme mesh/force 1.079 Step Time 47679000 95358.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49904e+03 2.42860e+04 1.77825e+04 1.76627e+02 3.44805e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65619e+04 -3.04497e+03 -2.58939e+05 6.18262e+02 -1.44612e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52987e+04 -8.93128e+04 1.72626e+06 2.95991e+02 1.35353e+02 Constr. rmsd 3.05760e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47679999 vol min/aver 0.288! load imb.: force 10.9% pme mesh/force 1.066 Step Time 47680000 95360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54158e+03 2.40488e+04 1.78930e+04 1.72987e+02 3.39617e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64999e+04 -2.52720e+03 -2.58619e+05 5.97710e+02 -1.43996e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50017e+04 -8.89942e+04 1.72634e+06 2.94401e+02 -2.54501e+02 Constr. rmsd 3.04761e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47680999 vol min/aver 0.278! load imb.: force 10.0% pme mesh/force 1.131 Step Time 47681000 95362.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61486e+03 2.40528e+04 1.77786e+04 1.72016e+02 3.31110e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64614e+04 -2.17056e+03 -2.59580e+05 6.09405e+02 -1.44750e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55369e+04 -8.92130e+04 1.72642e+06 2.97265e+02 -6.86309e+01 Constr. rmsd 3.07357e-06 DD step 47681999 vol min/aver 0.282 load imb.: force 15.4% pme mesh/force 1.061 Step Time 47682000 95364.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56597e+03 2.40354e+04 1.75549e+04 1.70821e+02 3.31755e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63464e+04 -2.17992e+03 -2.59996e+05 6.38024e+02 -1.45547e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44919e+04 -9.10547e+04 1.72658e+06 2.91672e+02 -4.16646e+02 Constr. rmsd 2.89539e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47682999 vol min/aver 0.280! load imb.: force 8.6% pme mesh/force 1.089 Step Time 47683000 95366.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27302e+03 2.44534e+04 1.76042e+04 1.75135e+02 3.38197e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66597e+04 -1.71791e+03 -2.60041e+05 6.58513e+02 -1.44553e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54536e+04 -8.90998e+04 1.72635e+06 2.96820e+02 -1.26393e+02 Constr. rmsd 3.09150e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47683999 vol min/aver 0.260! load imb.: force 10.8% pme mesh/force 1.065 Step Time 47684000 95368.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26305e+03 2.39687e+04 1.78667e+04 1.70320e+02 3.35847e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64613e+04 -2.58253e+03 -2.59224e+05 6.28144e+02 -1.45090e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54237e+04 -8.96659e+04 1.72647e+06 2.96660e+02 4.29985e+01 Constr. rmsd 3.13485e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47684999 vol min/aver 0.281! load imb.: force 11.0% pme mesh/force 1.096 Step Time 47685000 95370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60200e+03 2.44616e+04 1.77132e+04 1.84849e+02 3.37825e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64872e+04 -2.16423e+03 -2.59713e+05 6.32399e+02 -1.44418e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49066e+04 -8.95111e+04 1.72662e+06 2.93892e+02 -1.30569e+02 Constr. rmsd 3.04812e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47685999 vol min/aver 0.284! load imb.: force 13.7% pme mesh/force 1.078 Step Time 47686000 95372.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48725e+03 2.44944e+04 1.77091e+04 1.99991e+02 3.48094e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66947e+04 -2.20812e+03 -2.59711e+05 6.21436e+02 -1.44232e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57069e+04 -8.85249e+04 1.72672e+06 2.98175e+02 -5.51294e+02 Constr. rmsd 3.10642e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47686999 vol min/aver 0.289! load imb.: force 11.3% pme mesh/force 1.086 Step Time 47687000 95374.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58915e+03 2.43826e+04 1.78093e+04 1.69302e+02 3.49781e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65738e+04 -2.10143e+03 -2.59176e+05 6.02651e+02 -1.43653e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53482e+04 -8.83045e+04 1.72682e+06 2.96255e+02 -1.19521e+02 Constr. rmsd 3.04564e-06 DD step 47687999 vol min/aver 0.302 load imb.: force 12.0% pme mesh/force 1.081 Step Time 47688000 95376.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48683e+03 2.44922e+04 1.76991e+04 1.36274e+02 3.46965e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66989e+04 -1.99397e+03 -2.59760e+05 6.15221e+02 -1.44156e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59671e+04 -8.81889e+04 1.72694e+06 2.99568e+02 4.71761e+02 Constr. rmsd 3.00815e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47688999 vol min/aver 0.281! load imb.: force 10.4% pme mesh/force 1.087 Step Time 47689000 95378.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35090e+03 2.44872e+04 1.76448e+04 1.91202e+02 3.39724e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64500e+04 -2.20620e+03 -2.59439e+05 6.26162e+02 -1.44497e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57794e+04 -8.87179e+04 1.72681e+06 2.98564e+02 7.15770e+01 Constr. rmsd 3.04949e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47689999 vol min/aver 0.279! load imb.: force 9.9% pme mesh/force 1.071 Step Time 47690000 95380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67935e+03 2.45077e+04 1.78889e+04 1.82774e+02 3.40657e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65005e+04 -3.01354e+03 -2.58759e+05 6.12283e+02 -1.43994e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47927e+04 -8.92018e+04 1.72679e+06 2.93282e+02 -4.94715e+02 Constr. rmsd 2.95657e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47690999 vol min/aver 0.289! load imb.: force 11.8% pme mesh/force 1.137 Step Time 47691000 95382.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47142e+03 2.45513e+04 1.79200e+04 1.87896e+02 3.30329e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62456e+04 -2.37230e+03 -2.59188e+05 6.42011e+02 -1.44239e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54854e+04 -8.87536e+04 1.72663e+06 2.96990e+02 -6.57590e+02 Constr. rmsd 3.11717e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47691999 vol min/aver 0.278! load imb.: force 13.0% pme mesh/force 1.038 Step Time 47692000 95384.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59120e+03 2.43831e+04 1.77401e+04 1.73689e+02 3.29567e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62315e+04 -2.51211e+03 -2.59071e+05 6.18909e+02 -1.44549e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50459e+04 -8.95028e+04 1.72679e+06 2.94637e+02 -4.94493e+02 Constr. rmsd 3.06423e-06 DD step 47692999 vol min/aver 0.279 load imb.: force 11.4% pme mesh/force 1.122 Step Time 47693000 95386.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41125e+03 2.41551e+04 1.76905e+04 1.80061e+02 3.35968e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63494e+04 -2.16797e+03 -2.59594e+05 6.26906e+02 -1.44990e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51569e+04 -8.98326e+04 1.72692e+06 2.95231e+02 -1.60821e+01 Constr. rmsd 2.98356e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47693999 vol min/aver 0.267! load imb.: force 11.2% pme mesh/force 1.075 Step Time 47694000 95388.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39365e+03 2.42574e+04 1.76987e+04 1.97723e+02 3.40488e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63677e+04 -2.14876e+03 -2.60180e+05 6.13672e+02 -1.45395e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50497e+04 -9.03455e+04 1.72701e+06 2.94658e+02 -5.70997e+02 Constr. rmsd 2.87949e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47694999 vol min/aver 0.292! load imb.: force 11.3% pme mesh/force 1.055 Step Time 47695000 95390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53786e+03 2.45983e+04 1.76196e+04 1.93919e+02 3.44908e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62357e+04 -2.58107e+03 -2.58552e+05 6.10101e+02 -1.43889e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58100e+04 -8.80789e+04 1.72698e+06 2.98727e+02 -2.55741e+02 Constr. rmsd 3.12398e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47695999 vol min/aver 0.280! load imb.: force 12.0% pme mesh/force 1.100 Step Time 47696000 95392.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56104e+03 2.43698e+04 1.77351e+04 1.44667e+02 3.51303e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63738e+04 -2.58746e+03 -2.58644e+05 6.16728e+02 -1.43917e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53459e+04 -8.85713e+04 1.72705e+06 2.96243e+02 -7.61787e+01 Constr. rmsd 3.04816e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47696999 vol min/aver 0.307! load imb.: force 11.3% pme mesh/force 1.103 Step Time 47697000 95394.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61250e+03 2.45604e+04 1.76911e+04 1.79820e+02 3.42987e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63194e+04 -1.79580e+03 -2.58847e+05 6.29169e+02 -1.43220e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59029e+04 -8.73173e+04 1.72700e+06 2.99224e+02 -1.92893e+02 Constr. rmsd 2.85591e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47697999 vol min/aver 0.286! load imb.: force 11.2% pme mesh/force 1.117 Step Time 47698000 95396.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63670e+03 2.41703e+04 1.77993e+04 1.84446e+02 3.46832e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62691e+04 -2.76322e+03 -2.58828e+05 6.31795e+02 -1.44431e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59069e+04 -8.85243e+04 1.72704e+06 2.99246e+02 -1.42728e+02 Constr. rmsd 3.00188e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47698999 vol min/aver 0.300! load imb.: force 10.2% pme mesh/force 1.115 Step Time 47699000 95398.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71489e+03 2.44039e+04 1.76608e+04 1.85058e+02 3.32854e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61302e+04 -2.18332e+03 -2.59266e+05 6.13715e+02 -1.44412e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55578e+04 -8.88545e+04 1.72715e+06 2.97377e+02 1.16451e+01 Constr. rmsd 3.12500e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47699999 vol min/aver 0.297! load imb.: force 9.6% pme mesh/force 1.107 Step Time 47700000 95400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44826e+03 2.38677e+04 1.77790e+04 2.12779e+02 3.47408e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65913e+04 -2.42319e+03 -2.59400e+05 6.70347e+02 -1.44780e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54566e+04 -8.93233e+04 1.72713e+06 2.96836e+02 1.54011e+01 Constr. rmsd 2.88958e-06 DD step 47700999 vol min/aver 0.309 load imb.: force 9.2% pme mesh/force 1.144 Step Time 47701000 95402.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60279e+03 2.41139e+04 1.78211e+04 2.33453e+02 3.46040e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63648e+04 -2.51375e+03 -2.59074e+05 6.25536e+02 -1.44366e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47580e+04 -8.96082e+04 1.72722e+06 2.93096e+02 -8.77526e+01 Constr. rmsd 2.91703e-06 DD step 47701999 vol min/aver 0.321 load imb.: force 7.7% pme mesh/force 1.105 Step Time 47702000 95404.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51368e+03 2.45888e+04 1.77613e+04 1.98108e+02 3.36525e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63733e+04 -1.75562e+03 -2.59886e+05 6.12298e+02 -1.44229e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47889e+04 -8.94399e+04 1.72739e+06 2.93262e+02 2.39786e+02 Constr. rmsd 3.05268e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47702999 vol min/aver 0.288! load imb.: force 8.5% pme mesh/force 1.116 Step Time 47703000 95406.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60795e+03 2.48233e+04 1.80183e+04 1.80851e+02 3.45489e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63587e+04 -2.66520e+03 -2.58636e+05 6.13762e+02 -1.43244e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51565e+04 -8.80874e+04 1.72745e+06 2.95229e+02 -2.92180e+01 Constr. rmsd 3.01649e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47703999 vol min/aver 0.294! load imb.: force 11.6% pme mesh/force 1.090 Step Time 47704000 95408.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40796e+03 2.44110e+04 1.80197e+04 1.79404e+02 3.50880e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63262e+04 -2.45196e+03 -2.58492e+05 5.95265e+02 -1.43496e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57611e+04 -8.77348e+04 1.72754e+06 2.98465e+02 6.67496e+02 Constr. rmsd 3.07358e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47704999 vol min/aver 0.301! load imb.: force 11.9% pme mesh/force 1.072 Step Time 47705000 95410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60865e+03 2.45379e+04 1.77483e+04 2.09153e+02 3.31821e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63318e+04 -3.03240e+03 -2.58557e+05 6.54438e+02 -1.44181e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52942e+04 -8.88865e+04 1.72759e+06 2.95966e+02 -2.80899e+01 Constr. rmsd 2.97763e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47705999 vol min/aver 0.304! load imb.: force 12.0% pme mesh/force 1.068 Step Time 47706000 95412.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60395e+03 2.46480e+04 1.77578e+04 1.96852e+02 3.33920e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62797e+04 -1.79230e+03 -2.60275e+05 6.50236e+02 -1.44591e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58856e+04 -8.87059e+04 1.72756e+06 2.99132e+02 -1.56563e+02 Constr. rmsd 3.02535e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47706999 vol min/aver 0.294! load imb.: force 13.5% pme mesh/force 1.050 Step Time 47707000 95414.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43651e+03 2.41694e+04 1.79017e+04 2.14910e+02 3.47737e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63789e+04 -1.74963e+03 -2.60072e+05 6.52004e+02 -1.44591e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53609e+04 -8.92302e+04 1.72769e+06 2.96324e+02 5.53342e+02 Constr. rmsd 3.04429e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47707999 vol min/aver 0.294! load imb.: force 12.3% pme mesh/force 1.026 Step Time 47708000 95416.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39019e+03 2.40942e+04 1.78313e+04 1.64339e+02 3.41208e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62884e+04 -2.29516e+03 -2.59354e+05 5.89108e+02 -1.44879e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50568e+04 -8.98223e+04 1.72781e+06 2.94696e+02 1.01448e+02 Constr. rmsd 3.05760e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47708999 vol min/aver 0.311! load imb.: force 12.6% pme mesh/force 1.114 Step Time 47709000 95418.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33660e+03 2.41286e+04 1.77233e+04 1.95708e+02 3.39747e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62335e+04 -2.75083e+03 -2.59006e+05 6.02390e+02 -1.45140e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47364e+04 -9.04032e+04 1.72779e+06 2.92980e+02 -4.05257e+02 Constr. rmsd 3.00390e-06 DD step 47709999 vol min/aver 0.327 load imb.: force 10.0% pme mesh/force 1.048 Step Time 47710000 95420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38406e+03 2.40486e+04 1.78026e+04 1.82292e+02 3.45870e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64411e+04 -2.28025e+03 -2.59970e+05 6.19687e+02 -1.45313e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48693e+04 -9.04436e+04 1.72777e+06 2.93692e+02 1.91451e+02 Constr. rmsd 3.03172e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47710999 vol min/aver 0.300! load imb.: force 12.1% pme mesh/force 1.045 Step Time 47711000 95422.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51203e+03 2.42796e+04 1.79798e+04 1.96477e+02 3.48214e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63023e+04 -2.49715e+03 -2.58633e+05 6.35936e+02 -1.43742e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55792e+04 -8.81631e+04 1.72786e+06 2.97492e+02 2.22775e+02 Constr. rmsd 2.99345e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47711999 vol min/aver 0.297! load imb.: force 10.7% pme mesh/force 1.062 Step Time 47712000 95424.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39304e+03 2.41167e+04 1.78884e+04 1.99967e+02 3.61189e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.67324e+04 -1.69883e+03 -2.60294e+05 6.25139e+02 -1.44425e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53805e+04 -8.90449e+04 1.72773e+06 2.96428e+02 4.81538e+02 Constr. rmsd 3.07881e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47712999 vol min/aver 0.308! load imb.: force 9.4% pme mesh/force 1.087 Step Time 47713000 95426.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42600e+03 2.41337e+04 1.79001e+04 2.14102e+02 3.41047e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64300e+04 -2.38624e+03 -2.59339e+05 6.52207e+02 -1.44559e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47594e+04 -8.97992e+04 1.72761e+06 2.93104e+02 -4.30472e+02 Constr. rmsd 2.98155e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47713999 vol min/aver 0.322! load imb.: force 8.5% pme mesh/force 1.072 Step Time 47714000 95428.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40551e+03 2.45175e+04 1.77381e+04 1.63860e+02 3.37729e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62634e+04 -1.55008e+03 -2.60145e+05 6.45669e+02 -1.44584e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57827e+04 -8.88013e+04 1.72780e+06 2.98581e+02 1.07906e+02 Constr. rmsd 3.04568e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47714999 vol min/aver 0.324! load imb.: force 12.0% pme mesh/force 1.066 Step Time 47715000 95430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46683e+03 2.41796e+04 1.77953e+04 2.20454e+02 3.40942e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62885e+04 -2.14941e+03 -2.60238e+05 6.18195e+02 -1.45409e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53841e+04 -9.00245e+04 1.72803e+06 2.96448e+02 1.42223e+02 Constr. rmsd 3.01695e-06 DD step 47715999 vol min/aver 0.311 load imb.: force 12.1% pme mesh/force 1.065 Step Time 47716000 95432.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45995e+03 2.43002e+04 1.77160e+04 1.57744e+02 3.39709e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61310e+04 -1.85204e+03 -2.59466e+05 6.18052e+02 -1.44538e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49443e+04 -8.95935e+04 1.72810e+06 2.94093e+02 1.32117e+02 Constr. rmsd 3.04223e-06 DD step 47716999 vol min/aver 0.307 load imb.: force 13.1% pme mesh/force 1.061 Step Time 47717000 95434.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50686e+03 2.42831e+04 1.81182e+04 1.99751e+02 3.44201e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64259e+04 -2.37486e+03 -2.59607e+05 6.08660e+02 -1.44398e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50537e+04 -8.93440e+04 1.72808e+06 2.94679e+02 -2.20412e+02 Constr. rmsd 2.94603e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 47717999 vol min/aver 0.317! load imb.: force 9.4% pme mesh/force 1.083 Step Time 47718000 95436.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43537e+03 2.43980e+04 1.78208e+04 1.66910e+02 3.34706e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64074e+04 -2.20551e+03 -2.60079e+05 6.37794e+02 -1.45071e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49506e+04 -9.01201e+04 1.72829e+06 2.94127e+02 8.73047e+01 Constr. rmsd 3.07095e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47718999 vol min/aver 0.323! load imb.: force 11.8% pme mesh/force 1.052 Step Time 47719000 95438.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48960e+03 2.45195e+04 1.77841e+04 1.90130e+02 3.38062e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63937e+04 -2.54562e+03 -2.59233e+05 6.13198e+02 -1.44408e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62170e+04 -8.81911e+04 1.72830e+06 3.00906e+02 -2.64498e+02 Constr. rmsd 3.02584e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47719999 vol min/aver 0.325! load imb.: force 10.1% pme mesh/force 1.065 Step Time 47720000 95440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49566e+03 2.43801e+04 1.77475e+04 1.89993e+02 3.41542e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65112e+04 -2.53740e+03 -2.59543e+05 6.15269e+02 -1.44726e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51672e+04 -8.95584e+04 1.72831e+06 2.95286e+02 1.16181e+02 Constr. rmsd 3.00493e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47720999 vol min/aver 0.318! load imb.: force 13.5% pme mesh/force 1.038 Step Time 47721000 95442.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55603e+03 2.47972e+04 1.80360e+04 1.71624e+02 3.44998e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61902e+04 -2.57092e+03 -2.58658e+05 6.20263e+02 -1.43407e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54458e+04 -8.79615e+04 1.72832e+06 2.96778e+02 7.85316e-01 Constr. rmsd 3.09488e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47721999 vol min/aver 0.310! load imb.: force 11.1% pme mesh/force 1.081 Step Time 47722000 95444.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57321e+03 2.44724e+04 1.80056e+04 1.70093e+02 3.29929e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63347e+04 -2.60490e+03 -2.59075e+05 6.24012e+02 -1.44201e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50410e+04 -8.91598e+04 1.72837e+06 2.94611e+02 -1.56301e+02 Constr. rmsd 2.95093e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47722999 vol min/aver 0.279! load imb.: force 10.5% pme mesh/force 1.057 Step Time 47723000 95446.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39424e+03 2.45326e+04 1.76969e+04 1.86591e+02 3.39620e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63062e+04 -1.76552e+03 -2.60142e+05 6.26555e+02 -1.44769e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44384e+04 -9.03303e+04 1.72836e+06 2.91385e+02 3.17641e+02 Constr. rmsd 2.98230e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47723999 vol min/aver 0.281! load imb.: force 9.9% pme mesh/force 1.111 Step Time 47724000 95448.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47676e+03 2.41835e+04 1.78682e+04 1.87293e+02 3.39586e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64513e+04 -2.84035e+03 -2.59586e+05 6.55310e+02 -1.45208e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52341e+04 -8.99737e+04 1.72832e+06 2.95645e+02 -5.87394e+02 Constr. rmsd 3.07385e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47724999 vol min/aver 0.273! load imb.: force 11.6% pme mesh/force 1.062 Step Time 47725000 95450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49173e+03 2.40794e+04 1.76107e+04 1.96861e+02 3.29355e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63136e+04 -2.13297e+03 -2.59996e+05 5.93121e+02 -1.45550e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46010e+04 -9.09495e+04 1.72852e+06 2.92256e+02 -1.06346e+02 Constr. rmsd 2.94987e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47725999 vol min/aver 0.260! load imb.: force 8.3% pme mesh/force 1.063 Step Time 47726000 95452.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57905e+03 2.39277e+04 1.77256e+04 1.56065e+02 3.37805e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61238e+04 -2.54417e+03 -2.59221e+05 6.08515e+02 -1.45267e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47755e+04 -9.04913e+04 1.72850e+06 2.93190e+02 -2.51348e+02 Constr. rmsd 3.06813e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47726999 vol min/aver 0.263! load imb.: force 9.2% pme mesh/force 1.079 Step Time 47727000 95454.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64380e+03 2.39586e+04 1.79034e+04 1.91161e+02 3.48483e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63331e+04 -2.91065e+03 -2.59013e+05 5.97764e+02 -1.44811e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46517e+04 -9.01591e+04 1.72853e+06 2.92527e+02 -2.23836e+02 Constr. rmsd 3.06704e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47727999 vol min/aver 0.266! load imb.: force 10.1% pme mesh/force 1.079 Step Time 47728000 95456.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42730e+03 2.41955e+04 1.80991e+04 1.95185e+02 3.53573e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62432e+04 -2.42279e+03 -2.59382e+05 6.01724e+02 -1.44507e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53739e+04 -8.91335e+04 1.72864e+06 2.96393e+02 5.16908e+02 Constr. rmsd 3.02345e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47728999 vol min/aver 0.282! load imb.: force 9.9% pme mesh/force 1.078 Step Time 47729000 95458.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58640e+03 2.47673e+04 1.78098e+04 1.99933e+02 3.43219e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64549e+04 -2.45748e+03 -2.58988e+05 5.62130e+02 -1.43633e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56929e+04 -8.79403e+04 1.72859e+06 2.98100e+02 -2.67013e+02 Constr. rmsd 2.91889e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47729999 vol min/aver 0.290! load imb.: force 10.4% pme mesh/force 1.051 Step Time 47730000 95460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49824e+03 2.42286e+04 1.79279e+04 1.99943e+02 3.36325e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60716e+04 -2.89055e+03 -2.58414e+05 6.01827e+02 -1.44414e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62574e+04 -8.81562e+04 1.72861e+06 3.01122e+02 -1.73312e+02 Constr. rmsd 3.03544e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47730999 vol min/aver 0.309! load imb.: force 12.5% pme mesh/force 1.089 Step Time 47731000 95462.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59378e+03 2.42564e+04 1.78099e+04 1.82953e+02 3.36339e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60942e+04 -2.90062e+03 -2.58533e+05 6.28204e+02 -1.44505e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53531e+04 -8.91514e+04 1.72859e+06 2.96282e+02 -1.33240e+02 Constr. rmsd 2.99372e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 47731999 vol min/aver 0.298! load imb.: force 9.1% pme mesh/force 1.059 Step Time 47732000 95464.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48361e+03 2.42353e+04 1.77423e+04 1.61141e+02 3.44249e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63430e+04 -2.57564e+03 -2.58895e+05 5.95472e+02 -1.44468e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48280e+04 -8.96397e+04 1.72856e+06 2.93471e+02 8.99195e+01 Constr. rmsd 2.99500e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47732999 vol min/aver 0.310! load imb.: force 8.1% pme mesh/force 1.051 Step Time 47733000 95466.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49758e+03 2.43153e+04 1.76942e+04 1.65850e+02 3.44097e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63159e+04 -2.15688e+03 -2.59490e+05 5.99534e+02 -1.44617e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49161e+04 -8.97013e+04 1.72876e+06 2.93943e+02 6.04362e+01 Constr. rmsd 2.92135e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47733999 vol min/aver 0.283! load imb.: force 12.8% pme mesh/force 1.042 Step Time 47734000 95468.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62217e+03 2.45358e+04 1.78284e+04 2.03604e+02 3.42395e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61889e+04 -2.48052e+03 -2.58921e+05 6.05079e+02 -1.43994e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60966e+04 -8.78973e+04 1.72889e+06 3.00261e+02 1.21249e+02 Constr. rmsd 3.11708e-06 DD step 47734999 vol min/aver 0.311 load imb.: force 10.2% pme mesh/force 1.075 Step Time 47735000 95470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42851e+03 2.46480e+04 1.80791e+04 1.91667e+02 3.44886e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60922e+04 -2.37721e+03 -2.59123e+05 5.98169e+02 -1.44014e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51144e+04 -8.88997e+04 1.72881e+06 2.95004e+02 4.49911e+02 Constr. rmsd 2.93948e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 47735999 vol min/aver 0.321! load imb.: force 12.6% pme mesh/force 1.069 Step Time 47736000 95472.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52957e+03 2.40195e+04 1.79014e+04 1.62086e+02 3.46771e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62149e+04 -2.23250e+03 -2.59451e+05 6.32281e+02 -1.44756e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54866e+04 -8.92695e+04 1.72883e+06 2.96996e+02 -6.14318e+01 Constr. rmsd 3.00393e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47736999 vol min/aver 0.340! load imb.: force 8.0% pme mesh/force 1.091 Step Time 47737000 95474.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44293e+03 2.40233e+04 1.79474e+04 1.93447e+02 3.47801e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63673e+04 -2.61352e+03 -2.59294e+05 6.34626e+02 -1.44820e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55002e+04 -8.93202e+04 1.72879e+06 2.97069e+02 -6.70306e+01 Constr. rmsd 2.94593e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47737999 vol min/aver 0.320! load imb.: force 11.0% pme mesh/force 1.090 Step Time 47738000 95476.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31266e+03 2.39161e+04 1.79589e+04 2.20562e+02 3.42620e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63455e+04 -1.37674e+03 -2.60402e+05 6.55695e+02 -1.44943e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55715e+04 -8.93712e+04 1.72876e+06 2.97451e+02 5.05837e+02 Constr. rmsd 3.17630e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 47738999 vol min/aver 0.331! load imb.: force 12.6% pme mesh/force 1.047 Step Time 47739000 95478.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49168e+03 2.42489e+04 1.78428e+04 1.85293e+02 3.52064e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61230e+04 -2.26802e+03 -2.59158e+05 6.43786e+02 -1.44370e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50266e+04 -8.93431e+04 1.72880e+06 2.94534e+02 1.76084e+02 Constr. rmsd 2.98088e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 47739999 vol min/aver 0.331! load imb.: force 13.9% pme mesh/force 1.099 Step Time 47740000 95480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38199e+03 2.43494e+04 1.79539e+04 1.75916e+02 3.47532e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62351e+04 -2.01178e+03 -2.60242e+05 6.30910e+02 -1.45051e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55635e+04 -8.94875e+04 1.72888e+06 2.97408e+02 -1.43132e+02 Constr. rmsd 3.07712e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47740999 vol min/aver 0.334! load imb.: force 10.0% pme mesh/force 1.109 Step Time 47741000 95482.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39776e+03 2.42379e+04 1.79554e+04 2.25789e+02 3.41244e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62791e+04 -2.06772e+03 -2.59649e+05 5.92159e+02 -1.44616e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46101e+04 -9.00064e+04 1.72895e+06 2.92304e+02 -2.11539e+01 Constr. rmsd 2.98029e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 47741999 vol min/aver 0.314! load imb.: force 10.2% pme mesh/force 1.108 Step Time 47742000 95484.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38682e+03 2.42057e+04 1.78952e+04 1.47015e+02 3.42115e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62860e+04 -2.25117e+03 -2.59923e+05 6.02961e+02 -1.45229e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57662e+04 -8.94630e+04 1.72899e+06 2.98493e+02 2.37279e+02 Constr. rmsd 3.06891e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47742999 vol min/aver 0.287! load imb.: force 19.9% pme mesh/force 1.045 Step Time 47743000 95486.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61986e+03 2.46374e+04 1.79801e+04 1.63283e+02 3.37416e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61800e+04 -2.29931e+03 -2.59859e+05 6.08683e+02 -1.44595e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46687e+04 -8.99265e+04 1.72917e+06 2.92618e+02 -3.01756e+02 Constr. rmsd 2.93825e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47743999 vol min/aver 0.292! load imb.: force 9.5% pme mesh/force 1.087 Step Time 47744000 95488.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25587e+03 2.44344e+04 1.79022e+04 1.60509e+02 3.51992e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63483e+04 -1.99092e+03 -2.59608e+05 5.75259e+02 -1.44403e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48878e+04 -8.95149e+04 1.72911e+06 2.93791e+02 7.11184e+02 Constr. rmsd 3.10329e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47744999 vol min/aver 0.314! load imb.: force 10.9% pme mesh/force 1.072 Step Time 47745000 95490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42228e+03 2.47214e+04 1.78446e+04 1.64636e+02 3.46938e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63412e+04 -2.66714e+03 -2.58532e+05 6.37612e+02 -1.43598e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51585e+04 -8.84395e+04 1.72905e+06 2.95240e+02 -5.50452e+01 Constr. rmsd 2.99791e-06 DD step 47745999 vol min/aver 0.323 load imb.: force 13.0% pme mesh/force 1.092 Step Time 47746000 95492.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58528e+03 2.45371e+04 1.79665e+04 1.85674e+02 3.35097e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60159e+04 -2.84680e+03 -2.58955e+05 6.18789e+02 -1.44542e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50812e+04 -8.94603e+04 1.72908e+06 2.94826e+02 -4.54597e+02 Constr. rmsd 2.91391e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47746999 vol min/aver 0.360! load imb.: force 8.1% pme mesh/force 1.091 Step Time 47747000 95494.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63564e+03 2.47139e+04 1.78194e+04 1.80500e+02 3.40259e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61152e+04 -2.14507e+03 -2.59512e+05 6.35383e+02 -1.44154e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54316e+04 -8.87226e+04 1.72904e+06 2.96702e+02 -3.65993e+02 Constr. rmsd 3.05919e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47747999 vol min/aver 0.327! load imb.: force 10.1% pme mesh/force 1.075 Step Time 47748000 95496.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60704e+03 2.44054e+04 1.78588e+04 1.90813e+02 3.44433e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63391e+04 -2.93054e+03 -2.58068e+05 6.32935e+02 -1.43520e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52457e+04 -8.82744e+04 1.72922e+06 2.95707e+02 -7.17170e+02 Constr. rmsd 2.99501e-06 DD step 47748999 vol min/aver 0.320 load imb.: force 10.2% pme mesh/force 1.080 Step Time 47749000 95498.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39307e+03 2.46576e+04 1.79050e+04 1.91510e+02 3.38738e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63728e+04 -1.27108e+03 -2.60160e+05 5.76999e+02 -1.43947e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43836e+04 -8.95637e+04 1.72928e+06 2.91092e+02 1.96040e+02 Constr. rmsd 3.01121e-06 DD step 47749999 vol min/aver 0.323 load imb.: force 10.1% pme mesh/force 1.072 Step Time 47750000 95500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56704e+03 2.41284e+04 1.77849e+04 2.33316e+02 3.38920e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63495e+04 -1.96062e+03 -2.60153e+05 6.41911e+02 -1.45020e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53909e+04 -8.96287e+04 1.72925e+06 2.96484e+02 4.57774e+01 Constr. rmsd 3.02476e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47750999 vol min/aver 0.318! load imb.: force 9.9% pme mesh/force 1.067 Step Time 47751000 95502.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67384e+03 2.45110e+04 1.78899e+04 1.53350e+02 3.41552e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63271e+04 -2.79388e+03 -2.58669e+05 6.23051e+02 -1.43869e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47923e+04 -8.90768e+04 1.72926e+06 2.93280e+02 -2.89419e+02 Constr. rmsd 3.11395e-06 DD step 47751999 vol min/aver 0.324 load imb.: force 13.9% pme mesh/force 1.074 Step Time 47752000 95504.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51512e+03 2.40849e+04 1.80959e+04 1.69134e+02 3.51686e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62713e+04 -2.63919e+03 -2.59239e+05 6.43584e+02 -1.44581e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53595e+04 -8.92216e+04 1.72939e+06 2.96316e+02 -1.08607e+02 Constr. rmsd 2.97515e-06 DD step 47752999 vol min/aver 0.316 load imb.: force 9.3% pme mesh/force 1.097 Step Time 47753000 95506.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43118e+03 2.42216e+04 1.81921e+04 1.95073e+02 3.49068e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62504e+04 -2.58493e+03 -2.58948e+05 6.16564e+02 -1.44135e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50187e+04 -8.91162e+04 1.72927e+06 2.94492e+02 -1.20050e+02 Constr. rmsd 2.89374e-06 DD step 47753999 vol min/aver 0.325 load imb.: force 11.1% pme mesh/force 1.082 Step Time 47754000 95508.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34373e+03 2.39254e+04 1.81510e+04 1.57456e+02 3.57594e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65867e+04 -1.57668e+03 -2.60377e+05 6.54432e+02 -1.44559e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49824e+04 -8.95763e+04 1.72936e+06 2.94297e+02 2.77384e+02 Constr. rmsd 2.86719e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47754999 vol min/aver 0.320! load imb.: force 14.2% pme mesh/force 1.062 Step Time 47755000 95510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69122e+03 2.41901e+04 1.80533e+04 1.90749e+02 3.44071e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60830e+04 -2.17791e+03 -2.59362e+05 6.30860e+02 -1.44260e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51326e+04 -8.91276e+04 1.72942e+06 2.95101e+02 -1.35897e+02 Constr. rmsd 2.95133e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47755999 vol min/aver 0.338! load imb.: force 12.9% pme mesh/force 1.078 Step Time 47756000 95512.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45243e+03 2.44056e+04 1.80550e+04 1.61355e+02 3.44273e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63924e+04 -2.61117e+03 -2.58655e+05 6.06776e+02 -1.43750e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46930e+04 -8.90571e+04 1.72946e+06 2.92748e+02 -6.98894e+01 Constr. rmsd 2.98828e-06 DD step 47756999 vol min/aver 0.317 load imb.: force 13.9% pme mesh/force 1.075 Step Time 47757000 95514.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62286e+03 2.45548e+04 1.78920e+04 1.90043e+02 3.47101e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63666e+04 -2.60419e+03 -2.58500e+05 6.28554e+02 -1.43378e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53348e+04 -8.80437e+04 1.72947e+06 2.96184e+02 -3.34788e+02 Constr. rmsd 3.09824e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47757999 vol min/aver 0.306! load imb.: force 9.2% pme mesh/force 1.085 Step Time 47758000 95516.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45479e+03 2.47878e+04 1.79524e+04 1.54485e+02 3.47117e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64467e+04 -2.07370e+03 -2.58719e+05 6.16153e+02 -1.42909e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52438e+04 -8.76652e+04 1.72950e+06 2.95696e+02 -1.05147e+02 Constr. rmsd 2.90034e-06 DD step 47758999 vol min/aver 0.319 load imb.: force 12.4% pme mesh/force 1.030 Step Time 47759000 95518.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51511e+03 2.40052e+04 1.80390e+04 2.14652e+02 3.49300e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62098e+04 -2.37594e+03 -2.58931e+05 6.53508e+02 -1.44176e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58663e+04 -8.83101e+04 1.72959e+06 2.99029e+02 -1.62626e+02 Constr. rmsd 3.00576e-06 DD step 47759999 vol min/aver 0.323 load imb.: force 14.4% pme mesh/force 1.064 Step Time 47760000 95520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50296e+03 2.42839e+04 1.80640e+04 2.33227e+02 3.38856e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61585e+04 -2.71711e+03 -2.58209e+05 6.62329e+02 -1.43633e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55128e+04 -8.81201e+04 1.72949e+06 2.97136e+02 -4.74621e+02 Constr. rmsd 3.09350e-06 DD step 47760999 vol min/aver 0.323 load imb.: force 11.7% pme mesh/force 1.044 Step Time 47761000 95522.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65127e+03 2.44159e+04 1.80911e+04 1.82471e+02 3.36475e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62566e+04 -2.82293e+03 -2.58300e+05 6.80112e+02 -1.43480e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51172e+04 -8.83632e+04 1.72956e+06 2.95019e+02 -3.02718e+02 Constr. rmsd 2.94744e-06 DD step 47761999 vol min/aver 0.316 load imb.: force 10.4% pme mesh/force 1.052 Step Time 47762000 95524.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37482e+03 2.44686e+04 1.79435e+04 2.09678e+02 3.38797e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65108e+04 -2.48139e+03 -2.58062e+05 6.23694e+02 -1.43025e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55916e+04 -8.74331e+04 1.72943e+06 2.97558e+02 1.73681e+02 Constr. rmsd 3.01181e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47762999 vol min/aver 0.309! load imb.: force 11.2% pme mesh/force 1.040 Step Time 47763000 95526.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63970e+03 2.43340e+04 1.78351e+04 1.86879e+02 3.36186e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63162e+04 -2.07184e+03 -2.58995e+05 6.21751e+02 -1.43771e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56424e+04 -8.81291e+04 1.72954e+06 2.97830e+02 -4.40360e+02 Constr. rmsd 2.92381e-06 DD step 47763999 vol min/aver 0.310 load imb.: force 7.8% pme mesh/force 1.084 Step Time 47764000 95528.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52366e+03 2.43788e+04 1.82111e+04 1.91017e+02 3.45782e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63845e+04 -2.51598e+03 -2.58707e+05 6.37821e+02 -1.43438e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56582e+04 -8.77796e+04 1.72964e+06 2.97915e+02 -4.97976e+02 Constr. rmsd 3.10820e-06 DD step 47764999 vol min/aver 0.313 load imb.: force 11.8% pme mesh/force 1.080 Step Time 47765000 95530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28731e+03 2.40341e+04 1.80486e+04 1.86128e+02 3.47766e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65225e+04 -1.91490e+03 -2.59492e+05 6.18045e+02 -1.44233e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53265e+04 -8.89062e+04 1.72969e+06 2.96139e+02 4.14602e+01 Constr. rmsd 3.00825e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47765999 vol min/aver 0.301! load imb.: force 11.4% pme mesh/force 1.026 Step Time 47766000 95532.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45307e+03 2.42777e+04 1.80590e+04 1.75440e+02 3.42121e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66184e+04 -2.46487e+03 -2.59194e+05 6.05512e+02 -1.44048e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46603e+04 -8.93880e+04 1.72966e+06 2.92573e+02 -2.63680e+02 Constr. rmsd 2.94582e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47766999 vol min/aver 0.313! load imb.: force 10.4% pme mesh/force 1.075 Step Time 47767000 95534.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37399e+03 2.40249e+04 1.80169e+04 1.78731e+02 3.47636e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66640e+04 -2.52519e+03 -2.58810e+05 6.37266e+02 -1.43963e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53896e+04 -8.85730e+04 1.72958e+06 2.96477e+02 -4.43659e+02 Constr. rmsd 3.06805e-06 DD step 47767999 vol min/aver 0.309 load imb.: force 9.9% pme mesh/force 1.078 Step Time 47768000 95536.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46815e+03 2.46177e+04 1.79260e+04 1.96219e+02 3.40524e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64598e+04 -2.75095e+03 -2.58842e+05 6.56539e+02 -1.43864e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47020e+04 -8.91615e+04 1.72954e+06 2.92797e+02 -3.03165e+02 Constr. rmsd 2.98483e-06 DD step 47768999 vol min/aver 0.304 load imb.: force 9.1% pme mesh/force 1.067 Step Time 47769000 95538.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64150e+03 2.40695e+04 1.78288e+04 2.13312e+02 3.31146e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64261e+04 -1.60034e+03 -2.60271e+05 6.43613e+02 -1.44737e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47468e+04 -8.99906e+04 1.72962e+06 2.93036e+02 -3.08682e+02 Constr. rmsd 2.92775e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47769999 vol min/aver 0.314! load imb.: force 9.9% pme mesh/force 1.100 Step Time 47770000 95540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52161e+03 2.40955e+04 1.80438e+04 2.04487e+02 3.46912e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66210e+04 -1.61991e+03 -2.60557e+05 6.23083e+02 -1.44599e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46113e+04 -8.99874e+04 1.72992e+06 2.92311e+02 8.92569e+01 Constr. rmsd 2.97185e-06 DD step 47770999 vol min/aver 0.327 load imb.: force 12.4% pme mesh/force 1.080 Step Time 47771000 95542.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50710e+03 2.43714e+04 1.81145e+04 1.76585e+02 3.45443e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65173e+04 -2.15147e+03 -2.59496e+05 6.05515e+02 -1.43900e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46858e+04 -8.92143e+04 1.73003e+06 2.92710e+02 -2.84094e+01 Constr. rmsd 3.01426e-06 DD step 47771999 vol min/aver 0.331 load imb.: force 10.5% pme mesh/force 1.067 Step Time 47772000 95544.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37696e+03 2.44559e+04 1.78352e+04 1.70591e+02 3.33126e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62566e+04 -2.38822e+03 -2.59349e+05 5.72086e+02 -1.44738e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50904e+04 -8.96481e+04 1.73018e+06 2.94875e+02 1.21856e+02 Constr. rmsd 3.07758e-06 DD step 47772999 vol min/aver 0.343 load imb.: force 12.5% pme mesh/force 1.082 Step Time 47773000 95546.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24324e+03 2.45273e+04 1.80060e+04 1.66756e+02 3.40045e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62704e+04 -2.70387e+03 -2.59299e+05 6.13535e+02 -1.44775e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45515e+04 -9.02234e+04 1.73015e+06 2.91991e+02 3.01620e+02 Constr. rmsd 2.97658e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47773999 vol min/aver 0.321! load imb.: force 12.7% pme mesh/force 1.049 Step Time 47774000 95548.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35828e+03 2.41734e+04 1.79416e+04 1.95765e+02 3.35028e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60668e+04 -2.64048e+03 -2.59062e+05 6.30013e+02 -1.44987e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54993e+04 -8.94876e+04 1.73011e+06 2.97064e+02 -2.07693e+02 Constr. rmsd 3.03839e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47774999 vol min/aver 0.323! load imb.: force 9.6% pme mesh/force 1.066 Step Time 47775000 95550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65095e+03 2.39458e+04 1.79070e+04 1.76892e+02 3.37381e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61930e+04 -2.15046e+03 -2.59240e+05 6.01590e+02 -1.44542e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56903e+04 -8.88516e+04 1.73012e+06 2.98087e+02 5.67424e+01 Constr. rmsd 2.99292e-06 DD step 47775999 vol min/aver 0.338 load imb.: force 9.6% pme mesh/force 1.098 Step Time 47776000 95552.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44091e+03 2.43414e+04 1.78985e+04 2.19997e+02 3.40057e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62236e+04 -2.34384e+03 -2.59527e+05 6.20234e+02 -1.44726e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52099e+04 -8.95156e+04 1.73028e+06 2.95515e+02 -3.82996e+02 Constr. rmsd 2.98452e-06 DD step 47776999 vol min/aver 0.322 load imb.: force 12.7% pme mesh/force 1.067 Step Time 47777000 95554.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48134e+03 2.46901e+04 1.78253e+04 2.21147e+02 3.29257e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62927e+04 -2.88365e+03 -2.57945e+05 6.03460e+02 -1.43422e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57030e+04 -8.77186e+04 1.73025e+06 2.98154e+02 -5.30474e+00 Constr. rmsd 3.09513e-06 DD step 47777999 vol min/aver 0.327 load imb.: force 8.4% pme mesh/force 1.076 Step Time 47778000 95556.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68879e+03 2.47414e+04 1.80287e+04 1.75327e+02 3.34026e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60573e+04 -2.90893e+03 -2.57559e+05 6.17882e+02 -1.42818e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56883e+04 -8.71300e+04 1.73032e+06 2.98076e+02 -1.17957e+02 Constr. rmsd 3.03517e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47778999 vol min/aver 0.305! load imb.: force 9.5% pme mesh/force 1.072 Step Time 47779000 95558.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53125e+03 2.47659e+04 1.79074e+04 1.75044e+02 3.53607e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60839e+04 -2.21233e+03 -2.58640e+05 6.16305e+02 -1.43237e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53992e+04 -8.78376e+04 1.73048e+06 2.96528e+02 -3.77298e+01 Constr. rmsd 3.14058e-06 DD step 47779999 vol min/aver 0.318 load imb.: force 12.4% pme mesh/force 1.077 Step Time 47780000 95560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62273e+03 2.45781e+04 1.78363e+04 1.92593e+02 3.39200e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62847e+04 -1.81609e+03 -2.59044e+05 5.74112e+02 -1.43380e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50977e+04 -8.82819e+04 1.73040e+06 2.94914e+02 -8.93871e+01 Constr. rmsd 2.88503e-06 DD step 47780999 vol min/aver 0.329 load imb.: force 14.8% pme mesh/force 1.095 Step Time 47781000 95562.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52327e+03 2.43291e+04 1.78497e+04 2.10126e+02 3.39241e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62241e+04 -2.35626e+03 -2.58901e+05 6.01331e+02 -1.44128e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52093e+04 -8.89184e+04 1.73036e+06 2.95512e+02 -5.40567e+02 Constr. rmsd 3.07020e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47781999 vol min/aver 0.311! load imb.: force 10.9% pme mesh/force 1.068 Step Time 47782000 95564.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48130e+03 2.43429e+04 1.78411e+04 2.14154e+02 3.42047e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61550e+04 -1.81747e+03 -2.59632e+05 6.04203e+02 -1.44390e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55245e+04 -8.88659e+04 1.73043e+06 2.97199e+02 -1.48157e+02 Constr. rmsd 3.05491e-06 DD step 47782999 vol min/aver 0.319 load imb.: force 12.7% pme mesh/force 1.032 Step Time 47783000 95566.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36388e+03 2.46686e+04 1.79342e+04 1.94522e+02 3.40016e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61337e+04 -2.57867e+03 -2.58692e+05 5.83987e+02 -1.43992e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55218e+04 -8.84698e+04 1.73050e+06 2.97185e+02 1.75994e+01 Constr. rmsd 3.06321e-06 DD step 47783999 vol min/aver 0.317 load imb.: force 12.1% pme mesh/force 1.081 Step Time 47784000 95568.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60186e+03 2.44296e+04 1.80547e+04 1.97350e+02 3.41258e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59024e+04 -2.76522e+03 -2.58347e+05 6.35203e+02 -1.43878e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57700e+04 -8.81084e+04 1.73048e+06 2.98513e+02 -4.59711e+02 Constr. rmsd 2.98188e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47784999 vol min/aver 0.314! load imb.: force 30.4% pme mesh/force 1.036 Step Time 47785000 95570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38380e+03 2.45146e+04 1.79226e+04 1.76321e+02 3.38597e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61263e+04 -2.06663e+03 -2.59090e+05 6.31810e+02 -1.44015e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56731e+04 -8.83422e+04 1.73050e+06 2.97994e+02 2.43927e+02 Constr. rmsd 2.98213e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47785999 vol min/aver 0.311! load imb.: force 12.6% pme mesh/force 1.112 Step Time 47786000 95572.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50179e+03 2.46094e+04 1.81867e+04 1.89723e+02 3.37779e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62733e+04 -3.00121e+03 -2.58127e+05 6.20864e+02 -1.43369e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51267e+04 -8.82424e+04 1.73069e+06 2.95070e+02 -3.13135e+02 Constr. rmsd 2.93908e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 47786999 vol min/aver 0.311! load imb.: force 11.2% pme mesh/force 1.038 Step Time 47787000 95574.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67984e+03 2.40503e+04 1.80772e+04 2.09691e+02 3.47933e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63694e+04 -1.46560e+03 -2.59638e+05 6.11599e+02 -1.43626e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45731e+04 -8.90534e+04 1.73066e+06 2.92106e+02 2.39603e+02 Constr. rmsd 3.12517e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47787999 vol min/aver 0.317! load imb.: force 10.5% pme mesh/force 1.035 Step Time 47788000 95576.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47858e+03 2.42756e+04 1.80844e+04 1.73420e+02 3.55018e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64360e+04 -2.17521e+03 -2.59269e+05 6.46291e+02 -1.43800e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52268e+04 -8.85732e+04 1.73080e+06 2.95605e+02 -3.21521e+00 Constr. rmsd 3.02759e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47788999 vol min/aver 0.329! load imb.: force 10.6% pme mesh/force 1.070 Step Time 47789000 95578.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35476e+03 2.39077e+04 1.80189e+04 2.11400e+02 3.51944e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62865e+04 -2.64386e+03 -2.58342e+05 5.92191e+02 -1.44095e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48805e+04 -8.92143e+04 1.73068e+06 2.93752e+02 5.60169e+01 Constr. rmsd 3.08253e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47789999 vol min/aver 0.333! load imb.: force 11.3% pme mesh/force 1.061 Step Time 47790000 95580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53880e+03 2.38841e+04 1.80700e+04 1.84045e+02 3.38723e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60077e+04 -2.27055e+03 -2.59499e+05 6.08908e+02 -1.45089e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50602e+04 -9.00286e+04 1.73082e+06 2.94714e+02 -2.61082e+02 Constr. rmsd 2.84832e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47790999 vol min/aver 0.340! load imb.: force 7.8% pme mesh/force 1.090 Step Time 47791000 95582.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40084e+03 2.44234e+04 1.80283e+04 1.85486e+02 3.34446e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63129e+04 -2.18061e+03 -2.59701e+05 6.02682e+02 -1.44584e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56408e+04 -8.89429e+04 1.73076e+06 2.97821e+02 -3.67181e+02 Constr. rmsd 3.18500e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 47791999 vol min/aver 0.327! load imb.: force 9.8% pme mesh/force 1.080 Step Time 47792000 95584.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37471e+03 2.42497e+04 1.79207e+04 2.10061e+02 3.44760e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64256e+04 -2.23452e+03 -2.59991e+05 6.07110e+02 -1.44990e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54053e+04 -8.95846e+04 1.73085e+06 2.96561e+02 -3.01775e+01 Constr. rmsd 2.97501e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47792999 vol min/aver 0.298! load imb.: force 13.3% pme mesh/force 1.105 Step Time 47793000 95586.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58573e+03 2.45103e+04 1.79659e+04 1.47697e+02 3.40809e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62317e+04 -2.22339e+03 -2.59043e+05 6.13410e+02 -1.43804e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47168e+04 -8.90872e+04 1.73096e+06 2.92876e+02 8.40017e+01 Constr. rmsd 3.02753e-06 DD step 47793999 vol min/aver 0.306 load imb.: force 13.2% pme mesh/force 1.094 Step Time 47794000 95588.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42385e+03 2.45170e+04 1.78820e+04 1.73219e+02 3.45407e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61274e+04 -2.03165e+03 -2.59368e+05 6.05943e+02 -1.44216e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57288e+04 -8.84872e+04 1.73101e+06 2.98292e+02 -3.49260e+02 Constr. rmsd 2.99062e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47794999 vol min/aver 0.340! load imb.: force 8.8% pme mesh/force 1.075 Step Time 47795000 95590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67771e+03 2.47837e+04 1.80165e+04 1.79856e+02 3.55245e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63397e+04 -2.21094e+03 -2.59086e+05 5.98315e+02 -1.43149e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47380e+04 -8.84108e+04 1.73111e+06 2.92989e+02 2.93636e+02 Constr. rmsd 2.94110e-06 DD step 47795999 vol min/aver 0.356 load imb.: force 9.4% pme mesh/force 1.089 Step Time 47796000 95592.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71858e+03 2.44740e+04 1.79323e+04 1.74523e+02 3.47096e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61773e+04 -1.75118e+03 -2.59431e+05 6.08376e+02 -1.43626e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59082e+04 -8.77177e+04 1.73110e+06 2.99253e+02 1.52191e+01 Constr. rmsd 3.06233e-06 DD step 47796999 vol min/aver 0.335 load imb.: force 13.5% pme mesh/force 1.051 Step Time 47797000 95594.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58674e+03 2.42197e+04 1.80002e+04 1.69956e+02 3.41926e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63721e+04 -2.10817e+03 -2.59595e+05 6.18531e+02 -1.44316e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52809e+04 -8.90354e+04 1.73111e+06 2.95895e+02 1.46132e+01 Constr. rmsd 2.95657e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47797999 vol min/aver 0.322! load imb.: force 9.3% pme mesh/force 1.075 Step Time 47798000 95596.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44966e+03 2.39994e+04 1.78868e+04 1.59966e+02 3.63415e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65505e+04 -2.72029e+03 -2.59472e+05 5.98763e+02 -1.44913e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52461e+04 -8.96665e+04 1.73117e+06 2.95709e+02 3.50535e+02 Constr. rmsd 3.15760e-06 DD step 47798999 vol min/aver 0.314 load imb.: force 8.1% pme mesh/force 1.081 Step Time 47799000 95598.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53309e+03 2.41145e+04 1.78068e+04 1.43075e+02 3.51597e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62222e+04 -2.09341e+03 -2.59816e+05 6.14950e+02 -1.44958e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42801e+04 -9.06783e+04 1.73124e+06 2.90538e+02 5.58300e+01 Constr. rmsd 2.94145e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47799999 vol min/aver 0.297! load imb.: force 10.9% pme mesh/force 1.094 Step Time 47800000 95600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51932e+03 2.46562e+04 1.81061e+04 2.00274e+02 3.35717e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61930e+04 -2.22815e+03 -2.59293e+05 6.42447e+02 -1.43846e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50396e+04 -8.88065e+04 1.73127e+06 2.94604e+02 -5.41499e+02 Constr. rmsd 2.88199e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47800999 vol min/aver 0.308! load imb.: force 11.8% pme mesh/force 1.104 Step Time 47801000 95602.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48937e+03 2.42407e+04 1.80767e+04 1.68650e+02 3.58099e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61960e+04 -1.93326e+03 -2.59543e+05 6.41075e+02 -1.44083e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45186e+04 -8.95645e+04 1.73114e+06 2.91815e+02 1.61057e+02 Constr. rmsd 2.99222e-06 DD step 47801999 vol min/aver 0.316 load imb.: force 11.6% pme mesh/force 1.112 Step Time 47802000 95604.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53841e+03 2.45287e+04 1.79519e+04 2.03485e+02 3.45589e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60800e+04 -2.06078e+03 -2.58405e+05 6.33466e+02 -1.43074e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54632e+04 -8.76103e+04 1.73116e+06 2.96871e+02 8.04989e+01 Constr. rmsd 2.97089e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47802999 vol min/aver 0.338! load imb.: force 9.5% pme mesh/force 1.088 Step Time 47803000 95606.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58748e+03 2.43635e+04 1.78938e+04 2.08323e+02 3.45908e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62645e+04 -2.64075e+03 -2.58067e+05 6.04032e+02 -1.43327e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52648e+04 -8.80620e+04 1.73114e+06 2.95809e+02 -2.41736e+01 Constr. rmsd 2.92654e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 47803999 vol min/aver 0.320! load imb.: force 11.8% pme mesh/force 1.057 Step Time 47804000 95608.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51577e+03 2.43959e+04 1.79556e+04 2.00005e+02 3.34363e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62073e+04 -2.78178e+03 -2.57952e+05 6.03935e+02 -1.43511e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46121e+04 -8.88991e+04 1.73116e+06 2.92315e+02 -1.41831e+02 Constr. rmsd 3.04477e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47804999 vol min/aver 0.319! load imb.: force 10.5% pme mesh/force 1.067 Step Time 47805000 95610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49119e+03 2.44344e+04 1.79130e+04 1.96409e+02 3.41200e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59813e+04 -2.53190e+03 -2.58145e+05 6.27951e+02 -1.43621e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51511e+04 -8.84697e+04 1.73125e+06 2.95200e+02 -2.25753e+02 Constr. rmsd 3.20928e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47805999 vol min/aver 0.338! load imb.: force 9.7% pme mesh/force 1.064 Step Time 47806000 95612.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46819e+03 2.43619e+04 1.78047e+04 1.93832e+02 3.41113e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58752e+04 -1.79470e+03 -2.59014e+05 6.07677e+02 -1.44086e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58448e+04 -8.82411e+04 1.73112e+06 2.98914e+02 2.64119e+01 Constr. rmsd 2.91476e-06 DD step 47806999 vol min/aver 0.330 load imb.: force 10.2% pme mesh/force 1.097 Step Time 47807000 95614.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56055e+03 2.41707e+04 1.78541e+04 1.98185e+02 3.46430e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58980e+04 -2.53971e+03 -2.58288e+05 5.97717e+02 -1.44084e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55422e+04 -8.85421e+04 1.73139e+06 2.97294e+02 -2.84477e+02 Constr. rmsd 2.99825e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47807999 vol min/aver 0.335! load imb.: force 13.5% pme mesh/force 1.041 Step Time 47808000 95616.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39739e+03 2.47092e+04 1.80019e+04 1.76599e+02 3.46044e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58559e+04 -2.35884e+03 -2.59367e+05 6.27802e+02 -1.44496e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55823e+04 -8.89139e+04 1.73144e+06 2.97508e+02 -1.16663e+02 Constr. rmsd 2.89083e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47808999 vol min/aver 0.322! load imb.: force 9.7% pme mesh/force 1.075 Step Time 47809000 95618.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49161e+03 2.42455e+04 1.80242e+04 1.89740e+02 3.56320e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60994e+04 -2.55664e+03 -2.58774e+05 6.13287e+02 -1.44104e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46551e+04 -8.94486e+04 1.73149e+06 2.92545e+02 5.94463e+00 Constr. rmsd 2.94920e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47809999 vol min/aver 0.334! load imb.: force 9.8% pme mesh/force 1.059 Step Time 47810000 95620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43886e+03 2.45565e+04 1.79638e+04 2.05582e+02 3.52050e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62119e+04 -2.95518e+03 -2.58267e+05 6.40507e+02 -1.43684e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54829e+04 -8.82014e+04 1.73167e+06 2.96976e+02 -3.06937e+02 Constr. rmsd 2.99722e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47810999 vol min/aver 0.355! load imb.: force 10.4% pme mesh/force 1.084 Step Time 47811000 95622.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55739e+03 2.47225e+04 1.80680e+04 2.15702e+02 3.51763e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59484e+04 -2.84276e+03 -2.57750e+05 6.43051e+02 -1.42920e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61385e+04 -8.67811e+04 1.73173e+06 3.00486e+02 9.07980e+01 Constr. rmsd 3.20829e-06 DD step 47811999 vol min/aver 0.313 load imb.: force 8.6% pme mesh/force 1.107 Step Time 47812000 95624.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42588e+03 2.43423e+04 1.78630e+04 1.78989e+02 3.58419e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59156e+04 -2.48031e+03 -2.58809e+05 5.84536e+02 -1.44394e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53654e+04 -8.90290e+04 1.73182e+06 2.96347e+02 5.68085e+02 Constr. rmsd 2.90389e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47812999 vol min/aver 0.315! load imb.: force 10.6% pme mesh/force 1.094 Step Time 47813000 95626.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45529e+03 2.44542e+04 1.78795e+04 1.76611e+02 3.34561e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56233e+04 -2.41768e+03 -2.59117e+05 5.90174e+02 -1.45011e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52940e+04 -8.97165e+04 1.73181e+06 2.95965e+02 -3.28803e+02 Constr. rmsd 2.97342e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47813999 vol min/aver 0.315! load imb.: force 9.5% pme mesh/force 1.076 Step Time 47814000 95628.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42968e+03 2.48151e+04 1.80318e+04 2.13778e+02 3.52374e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59676e+04 -2.37299e+03 -2.58292e+05 6.25402e+02 -1.43058e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49405e+04 -8.81177e+04 1.73185e+06 2.94073e+02 4.67762e+02 Constr. rmsd 2.97617e-06 DD step 47814999 vol min/aver 0.330 load imb.: force 19.7% pme mesh/force 1.011 Step Time 47815000 95630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54380e+03 2.41745e+04 1.79723e+04 1.95708e+02 3.44456e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59503e+04 -2.32923e+03 -2.59177e+05 6.38100e+02 -1.44587e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49052e+04 -8.96813e+04 1.73184e+06 2.93884e+02 -1.83575e+02 Constr. rmsd 2.99501e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47815999 vol min/aver 0.337! load imb.: force 10.0% pme mesh/force 1.071 Step Time 47816000 95632.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43958e+03 2.44013e+04 1.77958e+04 1.90747e+02 3.42598e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59303e+04 -2.57459e+03 -2.59470e+05 6.15137e+02 -1.45246e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52289e+04 -9.00167e+04 1.73193e+06 2.95617e+02 -1.43331e+02 Constr. rmsd 2.91949e-06 DD step 47816999 vol min/aver 0.323 load imb.: force 10.2% pme mesh/force 1.096 Step Time 47817000 95634.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40273e+03 2.43155e+04 1.78901e+04 1.72768e+02 3.39483e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55957e+04 -2.55918e+03 -2.58587e+05 5.99823e+02 -1.44775e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54213e+04 -8.93537e+04 1.73193e+06 2.96647e+02 -5.64717e+02 Constr. rmsd 3.12742e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47817999 vol min/aver 0.319! load imb.: force 11.6% pme mesh/force 1.064 Step Time 47818000 95636.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53370e+03 2.43739e+04 1.78658e+04 1.67052e+02 3.38589e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57601e+04 -1.88749e+03 -2.59406e+05 5.97586e+02 -1.44610e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51525e+04 -8.94573e+04 1.73189e+06 2.95208e+02 -4.76327e+02 Constr. rmsd 2.94677e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47818999 vol min/aver 0.317! load imb.: force 11.4% pme mesh/force 1.078 Step Time 47819000 95638.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60815e+03 2.47411e+04 1.81404e+04 1.91728e+02 3.39724e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57647e+04 -2.84694e+03 -2.57886e+05 6.12054e+02 -1.43278e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46106e+04 -8.86674e+04 1.73204e+06 2.92307e+02 -1.02418e+02 Constr. rmsd 2.89452e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47819999 vol min/aver 0.322! load imb.: force 10.0% pme mesh/force 1.092 Step Time 47820000 95640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48078e+03 2.40403e+04 1.79214e+04 1.82243e+02 3.32069e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59304e+04 -2.36007e+03 -2.59031e+05 5.95910e+02 -1.44920e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56220e+04 -8.92975e+04 1.73203e+06 2.97721e+02 1.74631e+02 Constr. rmsd 3.03386e-06 DD step 47820999 vol min/aver 0.330 load imb.: force 10.0% pme mesh/force 1.114 Step Time 47821000 95642.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46636e+03 2.40625e+04 1.78921e+04 1.66243e+02 3.35210e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58581e+04 -1.86047e+03 -2.59308e+05 6.20971e+02 -1.44750e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52503e+04 -8.94999e+04 1.73206e+06 2.95731e+02 3.68642e+02 Constr. rmsd 3.06467e-06 DD step 47821999 vol min/aver 0.337 load imb.: force 11.0% pme mesh/force 1.082 Step Time 47822000 95644.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60499e+03 2.42266e+04 1.80549e+04 1.90162e+02 3.43406e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59581e+04 -1.79261e+03 -2.60001e+05 5.99204e+02 -1.44726e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55337e+04 -8.91920e+04 1.73210e+06 2.97248e+02 3.17747e+02 Constr. rmsd 2.97037e-06 DD step 47822999 vol min/aver 0.352 load imb.: force 8.4% pme mesh/force 1.113 Step Time 47823000 95646.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48574e+03 2.45297e+04 1.80482e+04 1.97117e+02 3.52634e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60955e+04 -2.93861e+03 -2.57851e+05 6.54762e+02 -1.43253e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53093e+04 -8.79435e+04 1.73220e+06 2.96047e+02 -8.07282e+00 Constr. rmsd 3.12898e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47823999 vol min/aver 0.344! load imb.: force 11.3% pme mesh/force 1.092 Step Time 47824000 95648.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49309e+03 2.45610e+04 1.80634e+04 1.83327e+02 3.52279e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60983e+04 -1.94350e+03 -2.59108e+05 6.33408e+02 -1.43496e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59658e+04 -8.75302e+04 1.73230e+06 2.99561e+02 2.34177e+02 Constr. rmsd 3.14327e-06 DD step 47824999 vol min/aver 0.330 load imb.: force 10.5% pme mesh/force 1.090 Step Time 47825000 95650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61018e+03 2.43773e+04 1.81299e+04 2.17698e+02 3.46573e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60585e+04 -2.66613e+03 -2.57828e+05 6.67730e+02 -1.42967e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58779e+04 -8.70893e+04 1.73221e+06 2.99091e+02 3.15762e+01 Constr. rmsd 3.09724e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47825999 vol min/aver 0.342! load imb.: force 11.4% pme mesh/force 1.124 Step Time 47826000 95652.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45859e+03 2.46784e+04 1.78813e+04 2.04108e+02 3.34447e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58907e+04 -2.19315e+03 -2.58544e+05 6.16254e+02 -1.43664e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58727e+04 -8.77909e+04 1.73213e+06 2.99063e+02 1.92412e+02 Constr. rmsd 3.10280e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47826999 vol min/aver 0.330! load imb.: force 7.7% pme mesh/force 1.109 Step Time 47827000 95654.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46690e+03 2.42146e+04 1.80797e+04 2.39271e+02 3.38340e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57926e+04 -2.18658e+03 -2.58741e+05 6.17380e+02 -1.44134e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53008e+04 -8.88332e+04 1.73227e+06 2.96002e+02 1.52830e+02 Constr. rmsd 2.90088e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47827999 vol min/aver 0.311! load imb.: force 11.9% pme mesh/force 1.070 Step Time 47828000 95656.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43278e+03 2.45066e+04 1.79115e+04 2.18029e+02 3.42016e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59563e+04 -3.18882e+03 -2.58137e+05 6.38025e+02 -1.44242e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47415e+04 -8.95008e+04 1.73230e+06 2.93008e+02 -3.93063e+01 Constr. rmsd 2.98930e-06 DD step 47828999 vol min/aver 0.291 load imb.: force 24.0% pme mesh/force 1.041 Step Time 47829000 95658.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49088e+03 2.43216e+04 1.78410e+04 1.42804e+02 3.48374e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58236e+04 -2.46313e+03 -2.58713e+05 5.95958e+02 -1.44476e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60361e+04 -8.84401e+04 1.73225e+06 2.99938e+02 4.66795e+02 Constr. rmsd 3.10037e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47829999 vol min/aver 0.309! load imb.: force 11.8% pme mesh/force 1.105 Step Time 47830000 95660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53890e+03 2.46321e+04 1.79283e+04 1.80653e+02 3.42945e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57031e+04 -2.24819e+03 -2.58442e+05 6.33657e+02 -1.43644e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56743e+04 -8.79695e+04 1.73233e+06 2.98001e+02 2.73805e+02 Constr. rmsd 2.98257e-06 DD step 47830999 vol min/aver 0.337 load imb.: force 9.9% pme mesh/force 1.102 Step Time 47831000 95662.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39082e+03 2.45634e+04 1.80647e+04 1.74420e+02 3.48463e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55263e+04 -1.74756e+03 -2.58547e+05 6.20238e+02 -1.43470e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62691e+04 -8.72012e+04 1.73224e+06 3.01184e+02 5.05787e+02 Constr. rmsd 3.08980e-06 DD step 47831999 vol min/aver 0.335 load imb.: force 10.8% pme mesh/force 1.085 Step Time 47832000 95664.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34264e+03 2.45317e+04 1.79935e+04 1.99703e+02 3.38780e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56903e+04 -2.46386e+03 -2.58377e+05 6.21365e+02 -1.44074e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59787e+04 -8.80950e+04 1.73245e+06 2.99630e+02 1.26060e+02 Constr. rmsd 3.12007e-06 DD step 47832999 vol min/aver 0.317 load imb.: force 11.1% pme mesh/force 1.130 Step Time 47833000 95666.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51420e+03 2.47761e+04 1.77386e+04 1.82402e+02 3.42509e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57824e+04 -2.24836e+03 -2.58132e+05 5.98499e+02 -1.43363e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63327e+04 -8.70306e+04 1.73241e+06 3.01525e+02 5.68550e+01 Constr. rmsd 3.08796e-06 DD step 47833999 vol min/aver 0.306 load imb.: force 12.3% pme mesh/force 1.092 Step Time 47834000 95668.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45256e+03 2.44288e+04 1.80348e+04 1.77293e+02 3.36961e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55707e+04 -1.82076e+03 -2.58952e+05 6.18513e+02 -1.44121e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51431e+04 -8.89775e+04 1.73247e+06 2.95157e+02 -2.40536e+02 Constr. rmsd 2.96393e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47834999 vol min/aver 0.305! load imb.: force 18.6% pme mesh/force 1.067 Step Time 47835000 95670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64793e+03 2.42560e+04 1.80576e+04 1.89367e+02 3.36994e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55361e+04 -2.49796e+03 -2.58144e+05 6.12726e+02 -1.43973e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48351e+04 -8.91375e+04 1.73262e+06 2.93509e+02 -6.65330e+02 Constr. rmsd 3.02802e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47835999 vol min/aver 0.298! load imb.: force 10.3% pme mesh/force 1.082 Step Time 47836000 95672.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48040e+03 2.43608e+04 1.80177e+04 1.92352e+02 3.36985e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55734e+04 -2.48039e+03 -2.57823e+05 6.25899e+02 -1.43683e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46600e+04 -8.90226e+04 1.73253e+06 2.92572e+02 -8.10299e+02 Constr. rmsd 2.87876e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47836999 vol min/aver 0.304! load imb.: force 10.0% pme mesh/force 1.102 Step Time 47837000 95674.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64525e+03 2.41373e+04 1.80186e+04 1.47979e+02 3.50727e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54845e+04 -2.18933e+03 -2.58584e+05 6.36212e+02 -1.44197e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51817e+04 -8.90150e+04 1.73259e+06 2.95364e+02 -1.34747e+02 Constr. rmsd 3.02117e-06 DD step 47837999 vol min/aver 0.293 load imb.: force 9.3% pme mesh/force 1.068 Step Time 47838000 95676.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52913e+03 2.45133e+04 1.81962e+04 1.74857e+02 3.49398e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56138e+04 -2.54669e+03 -2.57665e+05 5.85777e+02 -1.43104e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53583e+04 -8.77459e+04 1.73256e+06 2.96309e+02 2.94542e+01 Constr. rmsd 3.05603e-06 DD step 47838999 vol min/aver 0.278 load imb.: force 8.7% pme mesh/force 1.095 Step Time 47839000 95678.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53723e+03 2.44186e+04 1.79318e+04 1.97795e+02 3.37276e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55449e+04 -1.74539e+03 -2.58839e+05 5.72162e+02 -1.44010e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50696e+04 -8.89400e+04 1.73271e+06 2.94764e+02 -9.13585e+01 Constr. rmsd 3.01918e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47839999 vol min/aver 0.261! load imb.: force 13.2% pme mesh/force 1.081 Step Time 47840000 95680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60436e+03 2.42549e+04 1.78075e+04 1.64646e+02 3.44337e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56321e+04 -2.04634e+03 -2.58762e+05 6.18390e+02 -1.44283e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53674e+04 -8.89160e+04 1.73279e+06 2.96358e+02 3.34626e+02 Constr. rmsd 3.08648e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47840999 vol min/aver 0.276! load imb.: force 10.5% pme mesh/force 1.110 Step Time 47841000 95682.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48970e+03 2.42939e+04 1.76513e+04 1.79105e+02 3.39973e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56332e+04 -2.54524e+03 -2.58891e+05 6.26445e+02 -1.45163e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47041e+04 -9.04591e+04 1.73276e+06 2.92808e+02 -3.25292e+02 Constr. rmsd 2.92494e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47841999 vol min/aver 0.285! load imb.: force 10.5% pme mesh/force 1.072 Step Time 47842000 95684.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50759e+03 2.40721e+04 1.78931e+04 1.70896e+02 3.47150e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55789e+04 -2.26016e+03 -2.58666e+05 6.10535e+02 -1.44621e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46447e+04 -8.99764e+04 1.73284e+06 2.92490e+02 2.49503e+02 Constr. rmsd 3.00082e-06 DD step 47842999 vol min/aver 0.301 load imb.: force 11.4% pme mesh/force 1.115 Step Time 47843000 95686.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54103e+03 2.40427e+04 1.79838e+04 1.87741e+02 3.47007e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56295e+04 -1.95928e+03 -2.58387e+05 6.63293e+02 -1.43828e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55474e+04 -8.82810e+04 1.73275e+06 2.97322e+02 3.89569e+02 Constr. rmsd 3.11368e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47843999 vol min/aver 0.273! load imb.: force 9.6% pme mesh/force 1.055 Step Time 47844000 95688.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46692e+03 2.41361e+04 1.78673e+04 1.64017e+02 3.42553e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58531e+04 -2.28204e+03 -2.58305e+05 5.96329e+02 -1.44078e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49596e+04 -8.91184e+04 1.73288e+06 2.94176e+02 1.29639e+02 Constr. rmsd 2.94785e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47844999 vol min/aver 0.249! load imb.: force 10.3% pme mesh/force 1.110 Step Time 47845000 95690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50052e+03 2.44569e+04 1.80426e+04 1.64223e+02 3.43162e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55282e+04 -2.08238e+03 -2.58042e+05 6.03352e+02 -1.43397e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59057e+04 -8.74911e+04 1.73281e+06 2.99240e+02 -3.32587e+02 Constr. rmsd 2.92780e-06 DD step 47845999 vol min/aver 0.279 load imb.: force 11.3% pme mesh/force 1.051 Step Time 47846000 95692.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60236e+03 2.45235e+04 1.78397e+04 1.86950e+02 3.48068e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54324e+04 -2.31808e+03 -2.58052e+05 6.69430e+02 -1.43635e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62899e+04 -8.73448e+04 1.73277e+06 3.01296e+02 -9.23173e+01 Constr. rmsd 3.06037e-06 DD step 47846999 vol min/aver 0.285 load imb.: force 10.6% pme mesh/force 1.064 Step Time 47847000 95694.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56983e+03 2.42647e+04 1.78943e+04 1.80007e+02 3.41842e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55519e+04 -2.75586e+03 -2.58095e+05 6.51127e+02 -1.44320e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55551e+04 -8.87651e+04 1.73285e+06 2.97363e+02 -1.82602e+02 Constr. rmsd 3.09556e-06 DD step 47847999 vol min/aver 0.317 load imb.: force 8.5% pme mesh/force 1.125 Step Time 47848000 95696.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46212e+03 2.42511e+04 1.79555e+04 1.70767e+02 3.37572e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56476e+04 -1.81127e+03 -2.58745e+05 6.07594e+02 -1.44086e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42433e+04 -8.98423e+04 1.73292e+06 2.90341e+02 -1.73664e+02 Constr. rmsd 2.96194e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47848999 vol min/aver 0.291! load imb.: force 12.4% pme mesh/force 1.072 Step Time 47849000 95698.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58557e+03 2.42513e+04 1.79486e+04 1.81768e+02 3.42868e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55941e+04 -1.84071e+03 -2.59076e+05 5.88438e+02 -1.44338e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55037e+04 -8.88347e+04 1.73290e+06 2.97088e+02 1.90334e+02 Constr. rmsd 2.89763e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47849999 vol min/aver 0.327! load imb.: force 9.7% pme mesh/force 1.099 Step Time 47850000 95700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52044e+03 2.43050e+04 1.79967e+04 2.06370e+02 3.36602e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59529e+04 -2.50668e+03 -2.58848e+05 5.74068e+02 -1.44433e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52159e+04 -8.92173e+04 1.73299e+06 2.95547e+02 -4.68014e+02 Constr. rmsd 2.90171e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47850999 vol min/aver 0.285! load imb.: force 12.7% pme mesh/force 1.079 Step Time 47851000 95702.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59851e+03 2.41104e+04 1.80818e+04 1.94740e+02 3.45529e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57800e+04 -2.33235e+03 -2.58733e+05 5.97526e+02 -1.44247e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51256e+04 -8.91213e+04 1.73312e+06 2.95064e+02 6.43029e+01 Constr. rmsd 3.10343e-06 DD step 47851999 vol min/aver 0.307 load imb.: force 9.6% pme mesh/force 1.113 Step Time 47852000 95704.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38386e+03 2.42438e+04 1.80863e+04 1.78041e+02 3.53161e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59044e+04 -2.45031e+03 -2.58676e+05 5.79595e+02 -1.44219e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48762e+04 -8.93429e+04 1.73309e+06 2.93729e+02 4.16178e+02 Constr. rmsd 2.89346e-06 DD step 47852999 vol min/aver 0.294 load imb.: force 11.7% pme mesh/force 1.033 Step Time 47853000 95706.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51904e+03 2.42541e+04 1.78671e+04 1.60793e+02 3.35435e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57080e+04 -2.51674e+03 -2.58883e+05 6.37966e+02 -1.44898e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52862e+04 -8.96117e+04 1.73318e+06 2.95924e+02 -4.41523e+02 Constr. rmsd 2.91750e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47853999 vol min/aver 0.304! load imb.: force 9.8% pme mesh/force 1.069 Step Time 47854000 95708.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66399e+03 2.43122e+04 1.80541e+04 2.00612e+02 3.44833e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60255e+04 -1.46385e+03 -2.59869e+05 6.21409e+02 -1.44007e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52082e+04 -8.87987e+04 1.73329e+06 2.95506e+02 -2.94167e+02 Constr. rmsd 3.02686e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47854999 vol min/aver 0.344! load imb.: force 11.2% pme mesh/force 1.035 Step Time 47855000 95710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48985e+03 2.42374e+04 1.80790e+04 2.02957e+02 3.55881e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58242e+04 -2.92805e+03 -2.58899e+05 6.40028e+02 -1.44794e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52575e+04 -8.95369e+04 1.73335e+06 2.95770e+02 -2.49670e+02 Constr. rmsd 3.01808e-06 DD step 47855999 vol min/aver 0.321 load imb.: force 11.4% pme mesh/force 1.085 Step Time 47856000 95712.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43376e+03 2.43414e+04 1.79398e+04 2.26331e+02 3.40533e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56626e+04 -1.75906e+03 -2.59734e+05 6.29562e+02 -1.44854e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53112e+04 -8.95427e+04 1.73348e+06 2.96058e+02 2.47660e+02 Constr. rmsd 3.08424e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47856999 vol min/aver 0.317! load imb.: force 9.0% pme mesh/force 1.115 Step Time 47857000 95714.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56414e+03 2.42729e+04 1.80538e+04 1.51833e+02 3.43280e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57875e+04 -2.47956e+03 -2.58915e+05 5.99962e+02 -1.44531e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53939e+04 -8.91373e+04 1.73356e+06 2.96500e+02 2.48161e+02 Constr. rmsd 3.15710e-06 DD step 47857999 vol min/aver 0.320 load imb.: force 12.4% pme mesh/force 1.055 Step Time 47858000 95716.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66312e+03 2.48906e+04 1.79851e+04 1.83180e+02 3.41031e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57011e+04 -1.78894e+03 -2.58961e+05 6.14968e+02 -1.43302e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52732e+04 -8.80285e+04 1.73345e+06 2.95854e+02 -6.56366e+01 Constr. rmsd 2.87298e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47858999 vol min/aver 0.332! load imb.: force 9.6% pme mesh/force 1.105 Step Time 47859000 95718.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48163e+03 2.45396e+04 1.79338e+04 2.27140e+02 3.45454e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60094e+04 -2.42732e+03 -2.58565e+05 6.13887e+02 -1.43732e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53590e+04 -8.83733e+04 1.73352e+06 2.96313e+02 3.67673e+01 Constr. rmsd 3.07195e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47859999 vol min/aver 0.348! load imb.: force 9.1% pme mesh/force 1.058 Step Time 47860000 95720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50295e+03 2.42203e+04 1.80534e+04 1.85619e+02 3.40381e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59845e+04 -1.53882e+03 -2.59020e+05 6.24959e+02 -1.43584e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57488e+04 -8.78348e+04 1.73352e+06 2.98400e+02 1.77018e+02 Constr. rmsd 3.01179e-06 DD step 47860999 vol min/aver 0.339 load imb.: force 10.6% pme mesh/force 1.068 Step Time 47861000 95722.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52709e+03 2.43526e+04 1.78858e+04 1.35594e+02 3.50650e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59299e+04 -1.67625e+03 -2.59057e+05 6.44411e+02 -1.43751e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54596e+04 -8.82918e+04 1.73359e+06 2.96852e+02 3.57869e+02 Constr. rmsd 3.06965e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47861999 vol min/aver 0.351! load imb.: force 11.6% pme mesh/force 1.123 Step Time 47862000 95724.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67031e+03 2.45707e+04 1.77637e+04 1.71064e+02 3.40606e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57935e+04 -2.08364e+03 -2.58866e+05 6.09437e+02 -1.43965e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48921e+04 -8.90725e+04 1.73366e+06 2.93814e+02 8.80878e+01 Constr. rmsd 2.87808e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47862999 vol min/aver 0.334! load imb.: force 10.6% pme mesh/force 1.082 Step Time 47863000 95726.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62519e+03 2.41299e+04 1.77860e+04 2.13679e+02 3.51442e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60286e+04 -2.24704e+03 -2.58633e+05 6.26625e+02 -1.43956e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55878e+04 -8.83683e+04 1.73363e+06 2.97538e+02 1.75573e+02 Constr. rmsd 3.02797e-06 DD step 47863999 vol min/aver 0.325 load imb.: force 10.3% pme mesh/force 1.071 Step Time 47864000 95728.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36697e+03 2.41973e+04 1.80856e+04 2.12452e+02 3.54469e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57051e+04 -2.17697e+03 -2.59044e+05 6.66938e+02 -1.44442e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58438e+04 -8.85984e+04 1.73362e+06 2.98908e+02 3.31396e+01 Constr. rmsd 3.01646e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47864999 vol min/aver 0.326! load imb.: force 9.5% pme mesh/force 1.057 Step Time 47865000 95730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44820e+03 2.47510e+04 1.79916e+04 1.76812e+02 3.36123e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57156e+04 -2.25706e+03 -2.58161e+05 6.22411e+02 -1.43351e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54864e+04 -8.78645e+04 1.73363e+06 2.96995e+02 -4.98600e+01 Constr. rmsd 2.85577e-06 DD step 47865999 vol min/aver 0.313 load imb.: force 13.0% pme mesh/force 1.056 Step Time 47866000 95732.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43154e+03 2.43652e+04 1.79552e+04 1.61675e+02 3.49943e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59288e+04 -2.80468e+03 -2.58122e+05 5.72647e+02 -1.44012e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55765e+04 -8.84357e+04 1.73361e+06 2.97477e+02 -2.77592e+02 Constr. rmsd 2.97591e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47866999 vol min/aver 0.314! load imb.: force 9.6% pme mesh/force 1.110 Step Time 47867000 95734.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49882e+03 2.41065e+04 1.78172e+04 1.83338e+02 3.43467e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57176e+04 -2.19535e+03 -2.58744e+05 6.14190e+02 -1.44567e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53541e+04 -8.92132e+04 1.73358e+06 2.96287e+02 -1.46054e+02 Constr. rmsd 2.95223e-06 Writing checkpoint, step 47867300 at Thu Mar 9 20:50:43 2023 DD step 47867999 vol min/aver 0.325 load imb.: force 9.1% pme mesh/force 1.106 Step Time 47868000 95736.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49718e+03 2.39929e+04 1.79133e+04 1.88072e+02 3.45692e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59079e+04 -2.25351e+03 -2.58599e+05 6.28156e+02 -1.44268e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51224e+04 -8.91455e+04 1.73358e+06 2.95047e+02 -1.62941e+02 Constr. rmsd 3.06331e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47868999 vol min/aver 0.352! load imb.: force 15.6% pme mesh/force 1.064 Step Time 47869000 95738.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.73264e+03 2.43411e+04 1.80448e+04 2.10273e+02 3.44196e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58877e+04 -2.88273e+03 -2.57842e+05 6.24990e+02 -1.43441e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54346e+04 -8.80065e+04 1.73370e+06 2.96718e+02 -4.58212e+02 Constr. rmsd 2.92589e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47869999 vol min/aver 0.352! load imb.: force 12.4% pme mesh/force 1.090 Step Time 47870000 95740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41809e+03 2.44290e+04 1.78844e+04 2.02783e+02 3.53165e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58190e+04 -2.60761e+03 -2.57923e+05 6.15634e+02 -1.43630e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52171e+04 -8.84129e+04 1.73379e+06 2.95553e+02 -1.29559e+02 Constr. rmsd 3.03857e-06 DD step 47870999 vol min/aver 0.342 load imb.: force 10.4% pme mesh/force 1.088 Step Time 47871000 95742.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52887e+03 2.44425e+04 1.80915e+04 2.22486e+02 3.44218e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56823e+04 -2.42171e+03 -2.58681e+05 6.25340e+02 -1.44067e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55744e+04 -8.84929e+04 1.73376e+06 2.97466e+02 -2.12887e+02 Constr. rmsd 3.19021e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 47871999 vol min/aver 0.338! load imb.: force 12.1% pme mesh/force 1.104 Step Time 47872000 95744.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51166e+03 2.44605e+04 1.77290e+04 1.63620e+02 3.44999e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60669e+04 -2.21214e+03 -2.58787e+05 6.33183e+02 -1.43984e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50126e+04 -8.89712e+04 1.73392e+06 2.94459e+02 8.72293e+01 Constr. rmsd 3.12139e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47872999 vol min/aver 0.325! load imb.: force 10.6% pme mesh/force 1.090 Step Time 47873000 95746.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43354e+03 2.42344e+04 1.78366e+04 1.75828e+02 3.45877e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58897e+04 -2.21102e+03 -2.58227e+05 6.12505e+02 -1.43797e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51946e+04 -8.86021e+04 1.73399e+06 2.95433e+02 2.94358e+02 Constr. rmsd 2.97314e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47873999 vol min/aver 0.342! load imb.: force 10.0% pme mesh/force 1.093 Step Time 47874000 95748.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57310e+03 2.46101e+04 1.78268e+04 1.76825e+02 3.44974e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58489e+04 -2.29448e+03 -2.58890e+05 5.86748e+02 -1.44112e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50998e+04 -8.90126e+04 1.73401e+06 2.94926e+02 -4.16523e+01 Constr. rmsd 3.03006e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47874999 vol min/aver 0.315! load imb.: force 9.4% pme mesh/force 1.104 Step Time 47875000 95750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44276e+03 2.46542e+04 1.79686e+04 1.72311e+02 3.48030e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60192e+04 -2.63002e+03 -2.57741e+05 6.44653e+02 -1.42989e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55186e+04 -8.74709e+04 1.73403e+06 2.97167e+02 1.49001e+02 Constr. rmsd 3.12265e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47875999 vol min/aver 0.330! load imb.: force 9.5% pme mesh/force 1.071 Step Time 47876000 95752.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65754e+03 2.45515e+04 1.79247e+04 2.50295e+02 3.40077e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57418e+04 -2.02780e+03 -2.58784e+05 6.72280e+02 -1.43612e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62751e+04 -8.73373e+04 1.73419e+06 3.01217e+02 3.33962e+02 Constr. rmsd 2.97330e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47876999 vol min/aver 0.309! load imb.: force 12.5% pme mesh/force 1.081 Step Time 47877000 95754.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47141e+03 2.40766e+04 1.78598e+04 2.14567e+02 3.43630e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59087e+04 -2.10374e+03 -2.59030e+05 6.28039e+02 -1.44538e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51504e+04 -8.93878e+04 1.73407e+06 2.95196e+02 2.04573e+02 Constr. rmsd 2.98685e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47877999 vol min/aver 0.310! load imb.: force 9.8% pme mesh/force 1.072 Step Time 47878000 95756.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58016e+03 2.44233e+04 1.79211e+04 1.73890e+02 3.46735e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61088e+04 -2.11753e+03 -2.59176e+05 6.51338e+02 -1.43968e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55036e+04 -8.84640e+04 1.73412e+06 2.97087e+02 -2.17172e+02 Constr. rmsd 2.98116e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47878999 vol min/aver 0.353! load imb.: force 12.8% pme mesh/force 1.108 Step Time 47879000 95758.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58461e+03 2.43615e+04 1.81128e+04 1.87730e+02 3.46276e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61549e+04 -2.26506e+03 -2.58730e+05 6.24459e+02 -1.43507e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48379e+04 -8.86686e+04 1.73415e+06 2.93524e+02 3.38293e+01 Constr. rmsd 3.02827e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47879999 vol min/aver 0.348! load imb.: force 7.7% pme mesh/force 1.086 Step Time 47880000 95760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46560e+03 2.41561e+04 1.79386e+04 1.63792e+02 3.40491e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60693e+04 -1.79703e+03 -2.59527e+05 6.04225e+02 -1.44521e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52732e+04 -8.92480e+04 1.73416e+06 2.95854e+02 -1.50736e+02 Constr. rmsd 3.03122e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47880999 vol min/aver 0.337! load imb.: force 8.9% pme mesh/force 1.112 Step Time 47881000 95762.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51310e+03 2.43476e+04 1.79532e+04 1.90025e+02 3.40355e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56611e+04 -2.50259e+03 -2.58460e+05 6.14402e+02 -1.44280e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49771e+04 -8.93029e+04 1.73426e+06 2.94269e+02 -1.11813e+02 Constr. rmsd 3.00151e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47881999 vol min/aver 0.337! load imb.: force 9.8% pme mesh/force 1.063 Step Time 47882000 95764.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53727e+03 2.46128e+04 1.78359e+04 2.02078e+02 3.33455e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59167e+04 -1.44986e+03 -2.58999e+05 6.43280e+02 -1.43366e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48276e+04 -8.85383e+04 1.73420e+06 2.93469e+02 -2.66399e+02 Constr. rmsd 2.96106e-06 DD step 47882999 vol min/aver 0.322 load imb.: force 9.0% pme mesh/force 1.109 Step Time 47883000 95766.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55668e+03 2.43349e+04 1.79363e+04 1.58000e+02 3.38046e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59992e+04 -2.59813e+03 -2.58578e+05 5.82115e+02 -1.44229e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55811e+04 -8.86480e+04 1.73423e+06 2.97502e+02 -4.19451e+02 Constr. rmsd 3.02518e-06 DD step 47883999 vol min/aver 0.322 load imb.: force 11.4% pme mesh/force 1.093 Step Time 47884000 95768.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40034e+03 2.42459e+04 1.77704e+04 1.44944e+02 3.50127e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61766e+04 -1.67017e+03 -2.59438e+05 6.15015e+02 -1.44254e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53424e+04 -8.89113e+04 1.73438e+06 2.96225e+02 5.95989e+02 Constr. rmsd 3.07050e-06 DD step 47884999 vol min/aver 0.282 load imb.: force 11.1% pme mesh/force 1.065 Step Time 47885000 95770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42912e+03 2.41789e+04 1.78688e+04 2.22551e+02 3.63810e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61549e+04 -1.61634e+03 -2.59854e+05 6.01235e+02 -1.44377e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48306e+04 -8.95464e+04 1.73443e+06 2.93485e+02 3.59106e+02 Constr. rmsd 3.02066e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47885999 vol min/aver 0.297! load imb.: force 8.6% pme mesh/force 1.086 Step Time 47886000 95772.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57160e+03 2.43995e+04 1.78335e+04 1.77481e+02 3.46146e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59255e+04 -1.96328e+03 -2.59022e+05 6.38083e+02 -1.43978e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55727e+04 -8.84055e+04 1.73442e+06 2.97457e+02 1.78875e+02 Constr. rmsd 3.03498e-06 DD step 47886999 vol min/aver 0.286 load imb.: force 12.1% pme mesh/force 1.063 Step Time 47887000 95774.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53433e+03 2.43108e+04 1.78113e+04 1.74043e+02 3.39380e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58900e+04 -3.12259e+03 -2.57895e+05 6.49204e+02 -1.44254e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56771e+04 -8.85767e+04 1.73442e+06 2.98016e+02 -4.76499e+02 Constr. rmsd 3.03716e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47887999 vol min/aver 0.285! load imb.: force 11.3% pme mesh/force 1.096 Step Time 47888000 95776.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47792e+03 2.40746e+04 1.78729e+04 1.79139e+02 3.37023e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60415e+04 -2.72242e+03 -2.58396e+05 6.08384e+02 -1.44493e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55394e+04 -8.89539e+04 1.73456e+06 2.97279e+02 -3.56255e+01 Constr. rmsd 3.06787e-06 DD step 47888999 vol min/aver 0.283 load imb.: force 10.4% pme mesh/force 1.107 Step Time 47889000 95778.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61815e+03 2.42444e+04 1.79071e+04 1.71173e+02 3.45750e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58714e+04 -2.91066e+03 -2.58086e+05 6.14282e+02 -1.44113e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48583e+04 -8.92544e+04 1.73454e+06 2.93633e+02 -3.89736e+02 Constr. rmsd 2.91398e-06 DD step 47889999 vol min/aver 0.280 load imb.: force 11.5% pme mesh/force 1.054 Step Time 47890000 95780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45088e+03 2.41754e+04 1.79626e+04 1.82847e+02 3.46876e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57005e+04 -2.17208e+03 -2.59466e+05 6.22872e+02 -1.45075e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46866e+04 -9.03881e+04 1.73468e+06 2.92714e+02 -1.94439e+02 Constr. rmsd 2.93074e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47890999 vol min/aver 0.296! load imb.: force 9.5% pme mesh/force 1.078 Step Time 47891000 95782.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54971e+03 2.43658e+04 1.79714e+04 2.02012e+02 3.42962e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57160e+04 -2.83154e+03 -2.58617e+05 5.72598e+02 -1.44642e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60259e+04 -8.86158e+04 1.73473e+06 2.99883e+02 -8.59634e+01 Constr. rmsd 2.95099e-06 DD step 47891999 vol min/aver 0.320 load imb.: force 10.5% pme mesh/force 1.053 Step Time 47892000 95784.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41564e+03 2.44552e+04 1.78575e+04 1.73431e+02 3.55025e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60197e+04 -2.35776e+03 -2.58761e+05 6.21182e+02 -1.44026e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52823e+04 -8.87432e+04 1.73474e+06 2.95903e+02 5.01655e+02 Constr. rmsd 3.06178e-06 DD step 47892999 vol min/aver 0.298 load imb.: force 11.8% pme mesh/force 1.058 Step Time 47893000 95786.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54722e+03 2.42941e+04 1.79163e+04 1.54678e+02 3.34421e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57711e+04 -1.63392e+03 -2.59743e+05 6.02938e+02 -1.44746e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52142e+04 -8.95323e+04 1.73473e+06 2.95538e+02 4.98329e+01 Constr. rmsd 3.03654e-06 DD step 47893999 vol min/aver 0.304 load imb.: force 9.5% pme mesh/force 1.071 Step Time 47894000 95788.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37568e+03 2.50062e+04 1.79442e+04 1.79068e+02 3.46545e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57822e+04 -1.86566e+03 -2.59816e+05 5.86311e+02 -1.44342e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56254e+04 -8.87170e+04 1.73482e+06 2.97739e+02 1.97868e+01 Constr. rmsd 3.01448e-06 DD step 47894999 vol min/aver 0.314 load imb.: force 10.4% pme mesh/force 1.053 Step Time 47895000 95790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36430e+03 2.42881e+04 1.79182e+04 1.74564e+02 3.29243e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55354e+04 -2.51342e+03 -2.59162e+05 5.98416e+02 -1.45504e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46561e+04 -9.08476e+04 1.73473e+06 2.92551e+02 -2.06194e+02 Constr. rmsd 2.95138e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 47895999 vol min/aver 0.322! load imb.: force 10.7% pme mesh/force 1.059 Step Time 47896000 95792.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57527e+03 2.40657e+04 1.77935e+04 1.75031e+02 3.43624e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59184e+04 -2.94045e+03 -2.58823e+05 6.01939e+02 -1.45197e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55759e+04 -8.96214e+04 1.73480e+06 2.97474e+02 -1.98319e+02 Constr. rmsd 2.99640e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47896999 vol min/aver 0.346! load imb.: force 12.3% pme mesh/force 1.075 Step Time 47897000 95794.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67207e+03 2.45206e+04 1.80501e+04 1.75576e+02 3.34884e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58064e+04 -2.19322e+03 -2.58931e+05 6.17980e+02 -1.43932e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53888e+04 -8.85436e+04 1.73489e+06 2.96473e+02 2.11555e+02 Constr. rmsd 3.08905e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47897999 vol min/aver 0.322! load imb.: force 7.5% pme mesh/force 1.082 Step Time 47898000 95796.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46482e+03 2.44470e+04 1.79173e+04 2.06909e+02 3.37481e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58404e+04 -2.71610e+03 -2.58994e+05 5.94641e+02 -1.44864e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51071e+04 -8.97571e+04 1.73502e+06 2.94965e+02 -1.81936e+02 Constr. rmsd 2.79294e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47898999 vol min/aver 0.307! load imb.: force 11.2% pme mesh/force 1.103 Step Time 47899000 95798.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41971e+03 2.45559e+04 1.80045e+04 1.73717e+02 3.38571e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56902e+04 -2.29103e+03 -2.59403e+05 6.26494e+02 -1.44838e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50022e+04 -8.98357e+04 1.73524e+06 2.94404e+02 1.13570e+02 Constr. rmsd 3.06784e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47899999 vol min/aver 0.288! load imb.: force 9.7% pme mesh/force 1.048 Step Time 47900000 95800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51173e+03 2.44996e+04 1.81065e+04 1.53523e+02 3.46360e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59789e+04 -1.78377e+03 -2.59879e+05 5.86526e+02 -1.44363e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54487e+04 -8.89140e+04 1.73523e+06 2.96793e+02 2.05773e+02 Constr. rmsd 2.97280e-06 DD step 47900999 vol min/aver 0.292 load imb.: force 11.4% pme mesh/force 1.069 Step Time 47901000 95802.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38782e+03 2.41972e+04 1.79874e+04 1.86186e+02 3.44414e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58331e+04 -1.99346e+03 -2.59265e+05 5.92135e+02 -1.44631e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61710e+04 -8.84600e+04 1.73522e+06 3.00659e+02 3.64169e+02 Constr. rmsd 3.07621e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47901999 vol min/aver 0.269! load imb.: force 8.8% pme mesh/force 1.059 Step Time 47902000 95804.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31134e+03 2.44986e+04 1.79134e+04 1.54080e+02 3.42055e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60332e+04 -1.99920e+03 -2.59212e+05 5.81535e+02 -1.44298e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57515e+04 -8.85469e+04 1.73530e+06 2.98414e+02 2.35508e+02 Constr. rmsd 3.03451e-06 DD step 47902999 vol min/aver 0.272 load imb.: force 11.1% pme mesh/force 1.085 Step Time 47903000 95806.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33982e+03 2.43106e+04 1.80041e+04 1.87166e+02 3.46842e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59173e+04 -2.17796e+03 -2.58895e+05 6.25670e+02 -1.44220e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58924e+04 -8.83278e+04 1.73527e+06 2.99168e+02 1.31853e+02 Constr. rmsd 3.14639e-06 DD step 47903999 vol min/aver 0.273 load imb.: force 12.1% pme mesh/force 1.091 Step Time 47904000 95808.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63650e+03 2.43266e+04 1.80806e+04 1.52141e+02 3.33664e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59796e+04 -1.77674e+03 -2.59493e+05 6.32706e+02 -1.44125e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47196e+04 -8.94053e+04 1.73537e+06 2.92891e+02 1.28743e+02 Constr. rmsd 2.94558e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47904999 vol min/aver 0.287! load imb.: force 8.6% pme mesh/force 1.077 Step Time 47905000 95810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44594e+03 2.42053e+04 1.77226e+04 1.68955e+02 3.40355e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61137e+04 -2.30203e+03 -2.59284e+05 6.33649e+02 -1.44893e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44370e+04 -9.04558e+04 1.73533e+06 2.91378e+02 -1.67239e+02 Constr. rmsd 2.86501e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47905999 vol min/aver 0.294! load imb.: force 7.8% pme mesh/force 1.131 Step Time 47906000 95812.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51207e+03 2.42852e+04 1.78487e+04 2.07295e+02 3.42646e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58435e+04 -2.02131e+03 -2.59437e+05 5.87746e+02 -1.44747e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47243e+04 -9.00231e+04 1.73531e+06 2.92916e+02 4.13021e+01 Constr. rmsd 3.03048e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47906999 vol min/aver 0.314! load imb.: force 10.6% pme mesh/force 1.044 Step Time 47907000 95814.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48213e+03 2.42448e+04 1.77537e+04 2.07857e+02 3.45955e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60102e+04 -2.65835e+03 -2.58765e+05 6.17585e+02 -1.44647e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55750e+04 -8.90725e+04 1.73528e+06 2.97469e+02 1.59529e+02 Constr. rmsd 2.95569e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 47907999 vol min/aver 0.312! load imb.: force 11.6% pme mesh/force 1.056 Step Time 47908000 95816.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44369e+03 2.48883e+04 1.78675e+04 2.07031e+02 3.44757e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61499e+04 -2.82861e+03 -2.58329e+05 5.89932e+02 -1.43564e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55563e+04 -8.80073e+04 1.73555e+06 2.97369e+02 -7.82690e+01 Constr. rmsd 3.06526e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47908999 vol min/aver 0.307! load imb.: force 9.5% pme mesh/force 1.104 Step Time 47909000 95818.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44916e+03 2.46327e+04 1.80369e+04 1.84840e+02 3.48304e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58706e+04 -2.68460e+03 -2.58329e+05 6.18873e+02 -1.43738e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54920e+04 -8.82455e+04 1.73535e+06 2.97025e+02 -4.02656e+02 Constr. rmsd 2.96657e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47909999 vol min/aver 0.305! load imb.: force 14.3% pme mesh/force 1.034 Step Time 47910000 95820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61219e+03 2.43364e+04 1.79285e+04 1.82348e+02 3.40171e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56392e+04 -2.31798e+03 -2.58096e+05 6.49233e+02 -1.43664e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59508e+04 -8.77132e+04 1.73530e+06 2.99481e+02 -1.95546e+02 Constr. rmsd 3.24138e-06 DD step 47910999 vol min/aver 0.304 load imb.: force 11.5% pme mesh/force 1.088 Step Time 47911000 95822.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56613e+03 2.45189e+04 1.78791e+04 2.29588e+02 3.40237e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57789e+04 -2.41230e+03 -2.59112e+05 6.12713e+02 -1.44536e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49240e+04 -8.96124e+04 1.73556e+06 2.93985e+02 -8.76865e+01 Constr. rmsd 2.80257e-06 DD step 47911999 vol min/aver 0.315 load imb.: force 9.4% pme mesh/force 1.035 Step Time 47912000 95824.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50037e+03 2.46104e+04 1.78790e+04 2.00677e+02 3.32031e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56907e+04 -2.22417e+03 -2.58645e+05 5.88229e+02 -1.44080e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43506e+04 -8.97290e+04 1.73555e+06 2.90915e+02 -1.99167e+02 Constr. rmsd 2.92025e-06 DD step 47912999 vol min/aver 0.318 load imb.: force 10.0% pme mesh/force 1.073 Step Time 47913000 95826.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45979e+03 2.43887e+04 1.79939e+04 1.95938e+02 3.57309e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57649e+04 -2.21852e+03 -2.58879e+05 5.92605e+02 -1.44128e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46694e+04 -8.94588e+04 1.73563e+06 2.92622e+02 1.79985e+02 Constr. rmsd 2.98675e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47913999 vol min/aver 0.329! load imb.: force 8.3% pme mesh/force 1.087 Step Time 47914000 95828.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31227e+03 2.43118e+04 1.79701e+04 1.82253e+02 3.40193e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56137e+04 -1.46004e+03 -2.60049e+05 6.01572e+02 -1.45116e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51566e+04 -8.99590e+04 1.73564e+06 2.95230e+02 -2.32077e+02 Constr. rmsd 2.88092e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47914999 vol min/aver 0.301! load imb.: force 10.0% pme mesh/force 1.106 Step Time 47915000 95830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45845e+03 2.45212e+04 1.80269e+04 1.84373e+02 3.50319e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58695e+04 -2.17006e+03 -2.59058e+05 5.81818e+02 -1.44082e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51388e+04 -8.89435e+04 1.73582e+06 2.95135e+02 6.08147e+02 Constr. rmsd 3.09425e-06 DD step 47915999 vol min/aver 0.286 load imb.: force 12.4% pme mesh/force 1.021 Step Time 47916000 95832.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48697e+03 2.41085e+04 1.77184e+04 2.00029e+02 3.41972e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59181e+04 -2.32848e+03 -2.59798e+05 6.26596e+02 -1.45648e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51264e+04 -9.05218e+04 1.73586e+06 2.95068e+02 -1.09588e+02 Constr. rmsd 2.97232e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47916999 vol min/aver 0.314! load imb.: force 11.6% pme mesh/force 1.081 Step Time 47917000 95834.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44966e+03 2.42303e+04 1.79508e+04 1.86676e+02 3.46794e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59877e+04 -2.21209e+03 -2.59718e+05 6.17838e+02 -1.45039e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47222e+04 -9.03167e+04 1.73565e+06 2.92904e+02 -2.32393e+02 Constr. rmsd 2.96928e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47917999 vol min/aver 0.293! load imb.: force 10.1% pme mesh/force 1.072 Step Time 47918000 95836.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55902e+03 2.47756e+04 1.80045e+04 1.63294e+02 3.40056e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55962e+04 -1.49244e+03 -2.60218e+05 6.13222e+02 -1.44598e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48819e+04 -8.97156e+04 1.73584e+06 2.93760e+02 5.06256e+02 Constr. rmsd 2.89090e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47918999 vol min/aver 0.295! load imb.: force 12.3% pme mesh/force 1.058 Step Time 47919000 95838.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38295e+03 2.43275e+04 1.80986e+04 1.62147e+02 3.51251e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57749e+04 -1.89718e+03 -2.59485e+05 5.99061e+02 -1.44524e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51507e+04 -8.93733e+04 1.73581e+06 2.95198e+02 3.16215e+02 Constr. rmsd 2.88490e-06 DD step 47919999 vol min/aver 0.283 load imb.: force 10.6% pme mesh/force 1.072 Step Time 47920000 95840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42015e+03 2.43423e+04 1.80259e+04 1.92110e+02 3.37158e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55888e+04 -1.81690e+03 -2.59197e+05 5.92352e+02 -1.44480e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53037e+04 -8.91766e+04 1.73581e+06 2.96017e+02 9.49308e-01 Constr. rmsd 2.97470e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47920999 vol min/aver 0.293! load imb.: force 8.7% pme mesh/force 1.104 Step Time 47921000 95842.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42026e+03 2.46610e+04 1.81069e+04 2.02347e+02 3.38249e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55551e+04 -2.99812e+03 -2.57568e+05 6.02277e+02 -1.43636e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59409e+04 -8.76954e+04 1.73571e+06 2.99428e+02 -5.58880e+02 Constr. rmsd 3.16176e-06 DD step 47921999 vol min/aver 0.287 load imb.: force 10.7% pme mesh/force 1.071 Step Time 47922000 95844.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35710e+03 2.44593e+04 1.80530e+04 1.85705e+02 3.43247e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59241e+04 -2.36712e+03 -2.58197e+05 5.89741e+02 -1.43563e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52741e+04 -8.82888e+04 1.73575e+06 2.95859e+02 -3.98197e+02 Constr. rmsd 2.93856e-06 DD step 47922999 vol min/aver 0.318 load imb.: force 10.6% pme mesh/force 1.057 Step Time 47923000 95846.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63742e+03 2.45465e+04 1.79306e+04 1.82036e+02 3.32772e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56195e+04 -2.21084e+03 -2.58265e+05 6.25052e+02 -1.43607e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50180e+04 -8.85895e+04 1.73586e+06 2.94488e+02 -1.82475e+02 Constr. rmsd 3.04374e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47923999 vol min/aver 0.349! load imb.: force 9.2% pme mesh/force 1.094 Step Time 47924000 95848.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52606e+03 2.44029e+04 1.77662e+04 1.61416e+02 3.30333e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58248e+04 -1.93833e+03 -2.59195e+05 6.24725e+02 -1.44524e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48439e+04 -8.96804e+04 1.73592e+06 2.93556e+02 -2.70815e+02 Constr. rmsd 2.95302e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47924999 vol min/aver 0.300! load imb.: force 10.5% pme mesh/force 1.074 Step Time 47925000 95850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38146e+03 2.40972e+04 1.79999e+04 1.79567e+02 3.47717e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54297e+04 -2.41338e+03 -2.58734e+05 6.06993e+02 -1.44976e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51883e+04 -8.97874e+04 1.73591e+06 2.95400e+02 -3.07650e+02 Constr. rmsd 3.00311e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47925999 vol min/aver 0.326! load imb.: force 8.4% pme mesh/force 1.092 Step Time 47926000 95852.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62371e+03 2.43910e+04 1.80235e+04 1.79745e+02 3.36376e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57252e+04 -2.69623e+03 -2.58596e+05 6.02702e+02 -1.44383e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46782e+04 -8.97047e+04 1.73586e+06 2.92669e+02 -6.93887e+02 Constr. rmsd 3.00791e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47926999 vol min/aver 0.312! load imb.: force 9.7% pme mesh/force 1.114 Step Time 47927000 95854.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62964e+03 2.37994e+04 1.79974e+04 1.71844e+02 3.47716e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57470e+04 -2.13162e+03 -2.59135e+05 6.12402e+02 -1.44832e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47632e+04 -9.00687e+04 1.73588e+06 2.93124e+02 -3.21061e+02 Constr. rmsd 2.96149e-06 DD step 47927999 vol min/aver 0.319 load imb.: force 15.9% pme mesh/force 1.052 Step Time 47928000 95856.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46556e+03 2.42999e+04 1.79525e+04 1.78669e+02 3.34306e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60454e+04 -2.84017e+03 -2.58332e+05 6.10615e+02 -1.44276e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52271e+04 -8.90491e+04 1.73599e+06 2.95607e+02 -1.19514e+02 Constr. rmsd 3.01352e-06 DD step 47928999 vol min/aver 0.339 load imb.: force 11.0% pme mesh/force 1.099 Step Time 47929000 95858.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54545e+03 2.43732e+04 1.79853e+04 2.05175e+02 3.49158e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59855e+04 -1.90382e+03 -2.59194e+05 6.19746e+02 -1.43892e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58421e+04 -8.80497e+04 1.73615e+06 2.98899e+02 -4.43881e+02 Constr. rmsd 3.06709e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47929999 vol min/aver 0.348! load imb.: force 10.1% pme mesh/force 1.079 Step Time 47930000 95860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34799e+03 2.44391e+04 1.78254e+04 2.18769e+02 3.46589e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58427e+04 -1.99347e+03 -2.58684e+05 6.09812e+02 -1.43927e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49700e+04 -8.89575e+04 1.73604e+06 2.94231e+02 1.81567e+02 Constr. rmsd 2.92166e-06 DD step 47930999 vol min/aver 0.362 load imb.: force 10.1% pme mesh/force 1.091 Step Time 47931000 95862.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54054e+03 2.39128e+04 1.82250e+04 1.86805e+02 3.45812e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59391e+04 -1.88987e+03 -2.59630e+05 6.41634e+02 -1.44616e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51699e+04 -8.94457e+04 1.73613e+06 2.95301e+02 2.87740e+02 Constr. rmsd 3.15227e-06 DD step 47931999 vol min/aver 0.347 load imb.: force 10.2% pme mesh/force 1.110 Step Time 47932000 95864.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39400e+03 2.41549e+04 1.80461e+04 1.89975e+02 3.34249e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57607e+04 -2.18921e+03 -2.58814e+05 6.10996e+02 -1.44504e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53854e+04 -8.91190e+04 1.73621e+06 2.96454e+02 7.55668e+01 Constr. rmsd 3.04705e-06 DD step 47932999 vol min/aver 0.366 load imb.: force 10.0% pme mesh/force 1.111 Step Time 47933000 95866.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36051e+03 2.40299e+04 1.80249e+04 2.20050e+02 3.44484e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57835e+04 -1.98094e+03 -2.59339e+05 5.87260e+02 -1.44869e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52224e+04 -8.96468e+04 1.73611e+06 2.95582e+02 2.67347e+02 Constr. rmsd 3.12260e-06 DD step 47933999 vol min/aver 0.348 load imb.: force 11.5% pme mesh/force 1.102 Step Time 47934000 95868.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38721e+03 2.42000e+04 1.79927e+04 1.90459e+02 3.52154e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61123e+04 -1.95757e+03 -2.59613e+05 6.50890e+02 -1.44515e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49919e+04 -8.95234e+04 1.73619e+06 2.94348e+02 -4.58529e+01 Constr. rmsd 3.02337e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47934999 vol min/aver 0.337! load imb.: force 14.4% pme mesh/force 1.098 Step Time 47935000 95870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41191e+03 2.41347e+04 1.80251e+04 1.50038e+02 3.40411e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58662e+04 -2.28770e+03 -2.58736e+05 6.15787e+02 -1.44416e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49279e+04 -8.94882e+04 1.73609e+06 2.94005e+02 -2.47737e+02 Constr. rmsd 3.02388e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47935999 vol min/aver 0.336! load imb.: force 12.8% pme mesh/force 1.060 Step Time 47936000 95872.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42335e+03 2.39944e+04 1.77899e+04 1.83193e+02 3.53526e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59074e+04 -2.01496e+03 -2.59289e+05 6.03449e+02 -1.44867e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50516e+04 -8.98154e+04 1.73622e+06 2.94668e+02 -3.12961e+02 Constr. rmsd 3.00943e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47936999 vol min/aver 0.318! load imb.: force 11.5% pme mesh/force 1.122 Step Time 47937000 95874.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51879e+03 2.44291e+04 1.78161e+04 1.88648e+02 3.27719e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58405e+04 -2.44076e+03 -2.58898e+05 6.26702e+02 -1.44642e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48860e+04 -8.97556e+04 1.73632e+06 2.93781e+02 -4.60628e+02 Constr. rmsd 3.03621e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 47937999 vol min/aver 0.322! load imb.: force 10.4% pme mesh/force 1.106 Step Time 47938000 95876.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52100e+03 2.44919e+04 1.79875e+04 1.66649e+02 3.48606e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59866e+04 -2.42874e+03 -2.58430e+05 6.08408e+02 -1.43611e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55445e+04 -8.80661e+04 1.73651e+06 2.97306e+02 4.65225e+01 Constr. rmsd 3.09545e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47938999 vol min/aver 0.341! load imb.: force 11.1% pme mesh/force 1.087 Step Time 47939000 95878.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40427e+03 2.42722e+04 1.79984e+04 1.71110e+02 3.36773e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59743e+04 -2.45267e+03 -2.58153e+05 6.40274e+02 -1.43778e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51008e+04 -8.86768e+04 1.73646e+06 2.94931e+02 -2.69309e+02 Constr. rmsd 2.95200e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47939999 vol min/aver 0.321! load imb.: force 10.8% pme mesh/force 1.045 Step Time 47940000 95880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53677e+03 2.42398e+04 1.80115e+04 1.92097e+02 3.47150e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58828e+04 -2.78247e+03 -2.57626e+05 6.30670e+02 -1.43443e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53988e+04 -8.80444e+04 1.73633e+06 2.96526e+02 -5.10064e+02 Constr. rmsd 3.06835e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 47940999 vol min/aver 0.313! load imb.: force 10.0% pme mesh/force 1.075 Step Time 47941000 95882.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48202e+03 2.43111e+04 1.79339e+04 1.73612e+02 3.41117e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59003e+04 -1.92579e+03 -2.58459e+05 5.59399e+02 -1.43613e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54313e+04 -8.81820e+04 1.73661e+06 2.96700e+02 2.37976e+02 Constr. rmsd 3.00106e-06 DD step 47941999 vol min/aver 0.303 load imb.: force 9.7% pme mesh/force 1.062 Step Time 47942000 95884.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43664e+03 2.44465e+04 1.78409e+04 1.81952e+02 3.37335e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59341e+04 -1.91615e+03 -2.58756e+05 6.25446e+02 -1.43833e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48854e+04 -8.89479e+04 1.73666e+06 2.93778e+02 -1.67041e+02 Constr. rmsd 2.94787e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47942999 vol min/aver 0.317! load imb.: force 11.1% pme mesh/force 1.070 Step Time 47943000 95886.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45122e+03 2.38084e+04 1.80218e+04 2.37039e+02 3.49918e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59214e+04 -1.43714e+03 -2.59934e+05 6.19453e+02 -1.44812e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55313e+04 -8.92812e+04 1.73681e+06 2.97235e+02 4.65257e+02 Constr. rmsd 3.01030e-06 DD step 47943999 vol min/aver 0.338 load imb.: force 9.4% pme mesh/force 1.089 Step Time 47944000 95888.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48592e+03 2.43974e+04 1.78562e+04 1.70870e+02 3.44501e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60699e+04 -2.49683e+03 -2.58961e+05 5.91249e+02 -1.44442e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53652e+04 -8.90763e+04 1.73691e+06 2.96347e+02 -4.58302e+02 Constr. rmsd 2.93274e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47944999 vol min/aver 0.315! load imb.: force 10.4% pme mesh/force 1.074 Step Time 47945000 95890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23028e+03 2.44243e+04 1.78604e+04 1.78944e+02 3.38134e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58273e+04 -2.67216e+03 -2.58268e+05 6.56230e+02 -1.44382e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52535e+04 -8.91282e+04 1.73685e+06 2.95749e+02 -1.39356e+01 Constr. rmsd 3.03948e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47945999 vol min/aver 0.308! load imb.: force 10.9% pme mesh/force 1.044 Step Time 47946000 95892.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46007e+03 2.40960e+04 1.77177e+04 1.51294e+02 3.48017e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60250e+04 -1.54195e+03 -2.60478e+05 6.41195e+02 -1.45449e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53227e+04 -9.01261e+04 1.73693e+06 2.96119e+02 3.45433e+02 Constr. rmsd 3.06326e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 47946999 vol min/aver 0.310! load imb.: force 9.1% pme mesh/force 1.065 Step Time 47947000 95894.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48988e+03 2.43846e+04 1.79098e+04 1.49299e+02 3.40649e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59862e+04 -2.77163e+03 -2.58344e+05 5.88776e+02 -1.44201e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55538e+04 -8.86472e+04 1.73687e+06 2.97356e+02 1.77478e+02 Constr. rmsd 3.15205e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47947999 vol min/aver 0.325! load imb.: force 10.4% pme mesh/force 1.112 Step Time 47948000 95896.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57657e+03 2.44510e+04 1.79728e+04 1.96708e+02 3.45976e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60519e+04 -1.40601e+03 -2.59638e+05 6.21596e+02 -1.43714e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51656e+04 -8.85484e+04 1.73706e+06 2.95278e+02 7.64716e+02 Constr. rmsd 3.01009e-06 DD step 47948999 vol min/aver 0.318 load imb.: force 9.4% pme mesh/force 1.074 Step Time 47949000 95898.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50129e+03 2.45490e+04 1.80079e+04 1.98975e+02 3.44067e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62238e+04 -2.46071e+03 -2.58686e+05 6.53566e+02 -1.43572e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47476e+04 -8.88243e+04 1.73711e+06 2.93041e+02 3.79859e+02 Constr. rmsd 2.96541e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47949999 vol min/aver 0.298! load imb.: force 11.4% pme mesh/force 1.086 Step Time 47950000 95900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46773e+03 2.44808e+04 1.80160e+04 1.90728e+02 3.53021e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60889e+04 -2.74327e+03 -2.57885e+05 6.11576e+02 -1.43242e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61206e+04 -8.71213e+04 1.73710e+06 3.00390e+02 1.83208e+02 Constr. rmsd 2.98715e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47950999 vol min/aver 0.332! load imb.: force 12.6% pme mesh/force 1.124 Step Time 47951000 95902.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44847e+03 2.42986e+04 1.77583e+04 1.71521e+02 3.40662e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62034e+04 -1.71304e+03 -2.59333e+05 6.42826e+02 -1.44116e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52159e+04 -8.89004e+04 1.73699e+06 2.95547e+02 3.37726e+02 Constr. rmsd 3.01467e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47951999 vol min/aver 0.329! load imb.: force 11.2% pme mesh/force 1.105 Step Time 47952000 95904.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58903e+03 2.45614e+04 1.79134e+04 1.87385e+02 3.46384e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60525e+04 -3.13304e+03 -2.57708e+05 5.93163e+02 -1.43480e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54786e+04 -8.80016e+04 1.73700e+06 2.96954e+02 -1.33774e+02 Constr. rmsd 2.95493e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 47952999 vol min/aver 0.308! load imb.: force 8.7% pme mesh/force 1.081 Step Time 47953000 95906.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59465e+03 2.43956e+04 1.78930e+04 1.62974e+02 3.42318e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61740e+04 -2.46067e+03 -2.59145e+05 6.36014e+02 -1.44326e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52751e+04 -8.90508e+04 1.73717e+06 2.95864e+02 8.88241e+01 Constr. rmsd 2.93028e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47953999 vol min/aver 0.307! load imb.: force 11.0% pme mesh/force 1.097 Step Time 47954000 95908.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48783e+03 2.45534e+04 1.80722e+04 1.79982e+02 3.47917e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59234e+04 -2.47629e+03 -2.58751e+05 6.01609e+02 -1.43930e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61650e+04 -8.77649e+04 1.73715e+06 3.00627e+02 3.62468e+01 Constr. rmsd 3.09051e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47954999 vol min/aver 0.308! load imb.: force 8.6% pme mesh/force 1.097 Step Time 47955000 95910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58790e+03 2.42838e+04 1.79498e+04 1.59077e+02 3.46525e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60607e+04 -2.59434e+03 -2.58408e+05 6.04241e+02 -1.43892e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49880e+04 -8.89039e+04 1.73726e+06 2.94327e+02 -2.36088e+02 Constr. rmsd 3.05614e-06 DD step 47955999 vol min/aver 0.291 load imb.: force 12.0% pme mesh/force 1.088 Step Time 47956000 95912.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64233e+03 2.44882e+04 1.77879e+04 1.87159e+02 3.36383e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60655e+04 -2.04716e+03 -2.58824e+05 6.04293e+02 -1.43732e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55565e+04 -8.81759e+04 1.73720e+06 2.97370e+02 -3.25639e+02 Constr. rmsd 3.02377e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47956999 vol min/aver 0.305! load imb.: force 11.2% pme mesh/force 1.048 Step Time 47957000 95914.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49250e+03 2.41256e+04 1.78783e+04 2.09825e+02 3.39206e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59710e+04 -1.83961e+03 -2.59064e+05 6.51982e+02 -1.44183e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48914e+04 -8.92911e+04 1.73708e+06 2.93810e+02 3.00229e+02 Constr. rmsd 2.94355e-06 DD step 47957999 vol min/aver 0.294 load imb.: force 11.8% pme mesh/force 1.087 Step Time 47958000 95916.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65398e+03 2.42707e+04 1.76080e+04 1.74139e+02 3.36710e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58610e+04 -2.26354e+03 -2.58407e+05 5.84401e+02 -1.44152e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51800e+04 -8.89716e+04 1.73715e+06 2.95355e+02 -3.04434e+02 Constr. rmsd 2.95197e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47958999 vol min/aver 0.293! load imb.: force 10.9% pme mesh/force 1.045 Step Time 47959000 95918.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40617e+03 2.44282e+04 1.78247e+04 2.00187e+02 3.43348e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59599e+04 -2.27881e+03 -2.58890e+05 6.00531e+02 -1.44316e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51408e+04 -8.91749e+04 1.73723e+06 2.95145e+02 3.65297e+02 Constr. rmsd 2.93861e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47959999 vol min/aver 0.303! load imb.: force 9.2% pme mesh/force 1.098 Step Time 47960000 95920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56708e+03 2.47369e+04 1.79252e+04 2.24118e+02 3.40118e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57212e+04 -1.31859e+03 -2.59582e+05 6.41446e+02 -1.43684e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48623e+04 -8.88215e+04 1.73730e+06 2.93654e+02 3.11417e+02 Constr. rmsd 3.11033e-06 DD step 47960999 vol min/aver 0.300 load imb.: force 8.5% pme mesh/force 1.077 Step Time 47961000 95922.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42424e+03 2.46141e+04 1.78156e+04 1.76101e+02 3.46057e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60406e+04 -2.00070e+03 -2.59312e+05 6.54254e+02 -1.44127e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53256e+04 -8.88011e+04 1.73738e+06 2.96134e+02 3.66540e+02 Constr. rmsd 3.01163e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47961999 vol min/aver 0.321! load imb.: force 10.2% pme mesh/force 1.062 Step Time 47962000 95924.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53146e+03 2.46311e+04 1.77035e+04 1.95014e+02 3.45321e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59655e+04 -1.59484e+03 -2.58870e+05 6.10935e+02 -1.43374e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50091e+04 -8.83649e+04 1.73755e+06 2.94441e+02 3.92316e+02 Constr. rmsd 2.94930e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47962999 vol min/aver 0.321! load imb.: force 8.3% pme mesh/force 1.068 Step Time 47963000 95926.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54633e+03 2.44285e+04 1.80596e+04 1.71375e+02 3.43747e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58355e+04 -1.78690e+03 -2.59290e+05 6.30299e+02 -1.43968e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49365e+04 -8.90311e+04 1.73751e+06 2.94052e+02 3.26233e+02 Constr. rmsd 2.84380e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 47963999 vol min/aver 0.336! load imb.: force 12.3% pme mesh/force 1.102 Step Time 47964000 95928.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47841e+03 2.46996e+04 1.78418e+04 1.59638e+02 3.33780e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56530e+04 -3.08909e+03 -2.58395e+05 6.19048e+02 -1.44695e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51672e+04 -8.95279e+04 1.73739e+06 2.95287e+02 -2.80990e+02 Constr. rmsd 2.99400e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47964999 vol min/aver 0.347! load imb.: force 9.4% pme mesh/force 1.095 Step Time 47965000 95930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62769e+03 2.40894e+04 1.76763e+04 1.85417e+02 3.38806e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60665e+04 -1.95237e+03 -2.59752e+05 6.19093e+02 -1.45052e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49704e+04 -9.00813e+04 1.73746e+06 2.94233e+02 -6.53830e+01 Constr. rmsd 3.09405e-06 DD step 47965999 vol min/aver 0.358 load imb.: force 12.6% pme mesh/force 1.055 Step Time 47966000 95932.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49717e+03 2.42622e+04 1.78651e+04 1.87917e+02 3.41335e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57200e+04 -2.57166e+03 -2.58938e+05 5.94963e+02 -1.44969e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52233e+04 -8.97456e+04 1.73752e+06 2.95587e+02 -2.46675e+02 Constr. rmsd 3.08295e-06 DD step 47966999 vol min/aver 0.362 load imb.: force 11.8% pme mesh/force 1.099 Step Time 47967000 95934.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42180e+03 2.46245e+04 1.78597e+04 2.04303e+02 3.46295e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56668e+04 -2.20806e+03 -2.58171e+05 6.32347e+02 -1.43506e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56159e+04 -8.78904e+04 1.73759e+06 2.97688e+02 3.10927e+02 Constr. rmsd 3.11647e-06 DD step 47967999 vol min/aver 0.375 load imb.: force 12.8% pme mesh/force 1.069 Step Time 47968000 95936.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51895e+03 2.43584e+04 1.79630e+04 1.74492e+02 3.53677e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59143e+04 -2.69772e+03 -2.58099e+05 6.10242e+02 -1.43721e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55365e+04 -8.81841e+04 1.73761e+06 2.97263e+02 -3.73214e+01 Constr. rmsd 2.96568e-06 DD step 47968999 vol min/aver 0.364 load imb.: force 12.1% pme mesh/force 1.111 Step Time 47969000 95938.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49042e+03 2.44623e+04 1.76945e+04 1.65511e+02 3.50267e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60011e+04 -2.51619e+03 -2.58479e+05 5.85255e+02 -1.44093e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56723e+04 -8.84206e+04 1.73757e+06 2.97990e+02 9.45281e+01 Constr. rmsd 2.92066e-06 DD step 47969999 vol min/aver 0.348 load imb.: force 8.3% pme mesh/force 1.073 Step Time 47970000 95940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45894e+03 2.44940e+04 1.78578e+04 2.17932e+02 3.45512e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60227e+04 -2.24022e+03 -2.57979e+05 6.00985e+02 -1.43111e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56083e+04 -8.75031e+04 1.73757e+06 2.97648e+02 -2.07522e+01 Constr. rmsd 2.96604e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 47970999 vol min/aver 0.364! load imb.: force 11.7% pme mesh/force 1.063 Step Time 47971000 95942.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37166e+03 2.44296e+04 1.81199e+04 2.21603e+02 3.45607e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60139e+04 -1.78610e+03 -2.58507e+05 6.55028e+02 -1.43025e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53620e+04 -8.76633e+04 1.73767e+06 2.96329e+02 1.45847e+02 Constr. rmsd 3.02467e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47971999 vol min/aver 0.315! load imb.: force 9.8% pme mesh/force 1.116 Step Time 47972000 95944.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57345e+03 2.46903e+04 1.79793e+04 1.79852e+02 3.49716e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57698e+04 -2.08197e+03 -2.58493e+05 6.10917e+02 -1.43274e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62995e+04 -8.69747e+04 1.73767e+06 3.01347e+02 -4.14146e+01 Constr. rmsd 3.00289e-06 DD step 47972999 vol min/aver 0.317 load imb.: force 9.0% pme mesh/force 1.116 Step Time 47973000 95946.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47898e+03 2.45561e+04 1.78762e+04 2.02761e+02 3.39793e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59955e+04 -2.54874e+03 -2.57241e+05 6.53472e+02 -1.42628e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60889e+04 -8.65395e+04 1.73760e+06 3.00220e+02 -3.71867e+01 Constr. rmsd 3.16948e-06 DD step 47973999 vol min/aver 0.353 load imb.: force 8.9% pme mesh/force 1.098 Step Time 47974000 95948.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66311e+03 2.47152e+04 1.78235e+04 1.65229e+02 3.51790e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58368e+04 -2.00167e+03 -2.58450e+05 6.20301e+02 -1.43110e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56813e+04 -8.74283e+04 1.73800e+06 2.98038e+02 6.17390e+01 Constr. rmsd 3.05054e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47974999 vol min/aver 0.326! load imb.: force 14.5% pme mesh/force 1.046 Step Time 47975000 95950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47460e+03 2.46481e+04 1.79450e+04 2.10732e+02 3.41459e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58112e+04 -2.52492e+03 -2.58635e+05 5.87506e+02 -1.44068e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56905e+04 -8.83775e+04 1.73809e+06 2.98088e+02 -2.65819e+02 Constr. rmsd 3.00200e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47975999 vol min/aver 0.333! load imb.: force 13.4% pme mesh/force 1.088 Step Time 47976000 95952.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40505e+03 2.41793e+04 1.78137e+04 1.84212e+02 3.39749e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59850e+04 -1.90039e+03 -2.59659e+05 6.42099e+02 -1.44952e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47145e+04 -9.02378e+04 1.73807e+06 2.92863e+02 6.17412e+00 Constr. rmsd 3.06018e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47976999 vol min/aver 0.330! load imb.: force 11.2% pme mesh/force 1.098 Step Time 47977000 95954.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44932e+03 2.46222e+04 1.78114e+04 2.07160e+02 3.38638e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57938e+04 -1.88308e+03 -2.59629e+05 6.33678e+02 -1.44608e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53574e+04 -8.92508e+04 1.73811e+06 2.96305e+02 1.94889e+02 Constr. rmsd 3.02915e-06 DD step 47977999 vol min/aver 0.329 load imb.: force 10.8% pme mesh/force 1.101 Step Time 47978000 95956.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52277e+03 2.44965e+04 1.77020e+04 1.63939e+02 3.41333e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59153e+04 -3.09247e+03 -2.58346e+05 5.74218e+02 -1.44651e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51448e+04 -8.95057e+04 1.73827e+06 2.95167e+02 -2.15021e+02 Constr. rmsd 2.96513e-06 DD step 47978999 vol min/aver 0.311 load imb.: force 10.5% pme mesh/force 1.068 Step Time 47979000 95958.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41787e+03 2.43526e+04 1.79412e+04 1.86771e+02 3.41498e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59040e+04 -2.19672e+03 -2.59072e+05 6.06463e+02 -1.44445e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49590e+04 -8.94861e+04 1.73821e+06 2.94172e+02 -1.06520e+01 Constr. rmsd 2.98704e-06 DD step 47979999 vol min/aver 0.325 load imb.: force 12.0% pme mesh/force 1.062 Step Time 47980000 95960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43252e+03 2.47878e+04 1.77333e+04 1.68115e+02 3.39262e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59061e+04 -2.90414e+03 -2.58708e+05 6.51663e+02 -1.44540e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51849e+04 -8.93552e+04 1.73824e+06 2.95381e+02 -1.94146e+02 Constr. rmsd 2.91151e-06 DD step 47980999 vol min/aver 0.326 load imb.: force 12.5% pme mesh/force 1.068 Step Time 47981000 95962.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37000e+03 2.43950e+04 1.78808e+04 1.94334e+02 3.56574e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63210e+04 -2.35749e+03 -2.59070e+05 6.23912e+02 -1.44076e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51002e+04 -8.89763e+04 1.73842e+06 2.94928e+02 2.91728e+02 Constr. rmsd 3.03518e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47981999 vol min/aver 0.336! load imb.: force 11.1% pme mesh/force 1.066 Step Time 47982000 95964.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55263e+03 2.47218e+04 1.78274e+04 1.89867e+02 3.45441e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63425e+04 -2.28442e+03 -2.59609e+05 6.07320e+02 -1.44197e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52491e+04 -8.89483e+04 1.73858e+06 2.95725e+02 1.68410e+02 Constr. rmsd 2.94829e-06 DD step 47982999 vol min/aver 0.347 load imb.: force 9.9% pme mesh/force 1.059 Step Time 47983000 95966.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63957e+03 2.41104e+04 1.77406e+04 2.06969e+02 3.30522e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61084e+04 -3.58711e+03 -2.57864e+05 6.03310e+02 -1.44737e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45851e+04 -9.01515e+04 1.73845e+06 2.92171e+02 -6.90221e+02 Constr. rmsd 2.79677e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47983999 vol min/aver 0.308! load imb.: force 10.7% pme mesh/force 1.102 Step Time 47984000 95968.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56648e+03 2.48762e+04 1.77998e+04 1.91342e+02 3.39811e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63731e+04 -2.45190e+03 -2.59211e+05 6.18612e+02 -1.43840e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62052e+04 -8.76343e+04 1.73844e+06 3.00843e+02 -4.75279e+02 Constr. rmsd 3.06645e-06 DD step 47984999 vol min/aver 0.323 load imb.: force 10.3% pme mesh/force 1.078 Step Time 47985000 95970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63990e+03 2.46966e+04 1.78384e+04 1.91859e+02 3.33358e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60379e+04 -2.11777e+03 -2.59279e+05 6.15841e+02 -1.44042e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58936e+04 -8.81486e+04 1.73851e+06 2.99175e+02 1.28633e+02 Constr. rmsd 2.98861e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47985999 vol min/aver 0.349! load imb.: force 11.5% pme mesh/force 1.057 Step Time 47986000 95972.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59009e+03 2.46119e+04 1.76419e+04 1.49432e+02 3.43056e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61279e+04 -2.32436e+03 -2.59324e+05 6.21041e+02 -1.44476e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47035e+04 -8.97726e+04 1.73859e+06 2.92804e+02 -2.93111e+02 Constr. rmsd 2.93006e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47986999 vol min/aver 0.339! load imb.: force 8.9% pme mesh/force 1.060 Step Time 47987000 95974.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52200e+03 2.43888e+04 1.78411e+04 1.68162e+02 3.38445e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60454e+04 -2.23247e+03 -2.59322e+05 6.26151e+02 -1.44579e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60975e+04 -8.84811e+04 1.73871e+06 3.00266e+02 -1.72775e+02 Constr. rmsd 3.00456e-06 DD step 47987999 vol min/aver 0.352 load imb.: force 12.0% pme mesh/force 1.038 Step Time 47988000 95976.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48098e+03 2.41445e+04 1.78015e+04 1.90071e+02 3.36624e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59259e+04 -2.76781e+03 -2.58714e+05 6.20199e+02 -1.44953e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49527e+04 -9.00001e+04 1.73881e+06 2.94139e+02 2.86243e+01 Constr. rmsd 3.13927e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47988999 vol min/aver 0.361! load imb.: force 10.6% pme mesh/force 1.098 Step Time 47989000 95978.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56328e+03 2.43807e+04 1.80199e+04 1.78950e+02 3.42729e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60508e+04 -1.65493e+03 -2.59713e+05 6.37511e+02 -1.44110e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47389e+04 -8.93708e+04 1.73877e+06 2.92994e+02 7.38300e+02 Constr. rmsd 3.06077e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47989999 vol min/aver 0.344! load imb.: force 11.0% pme mesh/force 1.112 Step Time 47990000 95980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37868e+03 2.40891e+04 1.79785e+04 1.80935e+02 3.41584e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63097e+04 -1.98124e+03 -2.59224e+05 5.72997e+02 -1.44279e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50306e+04 -8.92488e+04 1.73870e+06 2.94556e+02 4.73795e+02 Constr. rmsd 2.98995e-06 DD step 47990999 vol min/aver 0.350 load imb.: force 25.2% pme mesh/force 1.043 Step Time 47991000 95982.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63177e+03 2.41342e+04 1.79649e+04 1.89302e+02 3.42307e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61270e+04 -2.33644e+03 -2.58387e+05 6.19956e+02 -1.43633e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51746e+04 -8.84585e+04 1.73875e+06 2.95326e+02 2.10521e+02 Constr. rmsd 2.98850e-06 DD step 47991999 vol min/aver 0.364 load imb.: force 10.0% pme mesh/force 1.090 Step Time 47992000 95984.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38822e+03 2.44734e+04 1.78648e+04 1.90422e+02 3.43061e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62283e+04 -2.19243e+03 -2.58672e+05 5.93842e+02 -1.43694e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53596e+04 -8.83348e+04 1.73881e+06 2.96317e+02 2.49977e+02 Constr. rmsd 3.04256e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47992999 vol min/aver 0.337! load imb.: force 12.8% pme mesh/force 1.079 Step Time 47993000 95986.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53600e+03 2.43981e+04 1.80037e+04 2.04473e+02 3.44808e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61410e+04 -2.64175e+03 -2.58204e+05 6.34250e+02 -1.43480e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63680e+04 -8.71117e+04 1.73879e+06 3.01714e+02 7.85996e+01 Constr. rmsd 3.06595e-06 DD step 47993999 vol min/aver 0.319 load imb.: force 11.0% pme mesh/force 1.095 Step Time 47994000 95988.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59915e+03 2.42694e+04 1.79853e+04 1.87494e+02 3.34593e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60368e+04 -2.34482e+03 -2.58678e+05 6.34824e+02 -1.43964e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52499e+04 -8.87144e+04 1.73883e+06 2.95729e+02 -1.67403e+02 Constr. rmsd 3.01621e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47994999 vol min/aver 0.333! load imb.: force 11.2% pme mesh/force 1.095 Step Time 47995000 95990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43385e+03 2.44844e+04 1.80149e+04 1.63374e+02 3.49938e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60451e+04 -2.38696e+03 -2.58063e+05 6.31865e+02 -1.43177e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55220e+04 -8.76549e+04 1.73878e+06 2.97186e+02 7.22191e+01 Constr. rmsd 2.99810e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47995999 vol min/aver 0.303! load imb.: force 10.2% pme mesh/force 1.104 Step Time 47996000 95992.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56546e+03 2.44729e+04 1.80103e+04 1.77933e+02 3.58031e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61173e+04 -2.10766e+03 -2.58716e+05 6.02738e+02 -1.43297e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57110e+04 -8.75858e+04 1.73882e+06 2.98197e+02 6.42850e+02 Constr. rmsd 3.01521e-06 DD step 47996999 vol min/aver 0.287 load imb.: force 8.5% pme mesh/force 1.091 Step Time 47997000 95994.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67811e+03 2.41654e+04 1.79675e+04 1.65179e+02 3.35967e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61767e+04 -2.75668e+03 -2.58221e+05 6.02644e+02 -1.43862e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53642e+04 -8.84978e+04 1.73882e+06 2.96341e+02 -4.26373e+02 Constr. rmsd 2.96498e-06 DD step 47997999 vol min/aver 0.283 load imb.: force 13.4% pme mesh/force 1.047 Step Time 47998000 95996.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33571e+03 2.42969e+04 1.80993e+04 1.93149e+02 3.47829e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61974e+04 -2.14814e+03 -2.58711e+05 6.28422e+02 -1.43630e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49229e+04 -8.87071e+04 1.73894e+06 2.93979e+02 -8.23207e+01 Constr. rmsd 3.04654e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 47998999 vol min/aver 0.316! load imb.: force 12.1% pme mesh/force 1.057 Step Time 47999000 95998.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38339e+03 2.40200e+04 1.75913e+04 2.03578e+02 3.40355e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62268e+04 -2.64339e+03 -2.58712e+05 6.39083e+02 -1.44888e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55167e+04 -8.93709e+04 1.73886e+06 2.97157e+02 -6.77282e+02 Constr. rmsd 3.02314e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47999999 vol min/aver 0.336! load imb.: force 8.7% pme mesh/force 1.097 Step Time 48000000 96000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46257e+03 2.43930e+04 1.77644e+04 1.74621e+02 3.41212e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61206e+04 -2.45780e+03 -2.58465e+05 6.24736e+02 -1.43971e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49535e+04 -8.90173e+04 1.73902e+06 2.94143e+02 -1.66001e+02 Constr. rmsd 2.98545e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 48000999 vol min/aver 0.339! load imb.: force 8.7% pme mesh/force 1.072 Step Time 48001000 96002.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43982e+03 2.48511e+04 1.78730e+04 1.77218e+02 3.46884e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63720e+04 -1.81149e+03 -2.59129e+05 6.17298e+02 -1.43141e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59990e+04 -8.71423e+04 1.73901e+06 2.99739e+02 2.36153e+02 Constr. rmsd 3.03651e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 48001999 vol min/aver 0.330! load imb.: force 9.5% pme mesh/force 1.074 Step Time 48002000 96004.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47910e+03 2.43811e+04 1.78287e+04 1.84978e+02 3.43224e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64628e+04 -1.75634e+03 -2.59943e+05 5.92502e+02 -1.44338e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44886e+04 -8.98492e+04 1.73919e+06 2.91654e+02 5.81625e+02 Constr. rmsd 2.83767e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 48002999 vol min/aver 0.341! load imb.: force 9.9% pme mesh/force 1.114 Step Time 48003000 96006.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39500e+03 2.37805e+04 1.77358e+04 1.82457e+02 3.36377e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63843e+04 -2.05141e+03 -2.59944e+05 5.68326e+02 -1.45585e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53780e+04 -9.02074e+04 1.73929e+06 2.96415e+02 3.39315e+02 Constr. rmsd 3.07911e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48003999 vol min/aver 0.325! load imb.: force 12.6% pme mesh/force 1.078 Step Time 48004000 96008.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45416e+03 2.40419e+04 1.79281e+04 1.74244e+02 3.45968e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63366e+04 -1.97440e+03 -2.59931e+05 6.45983e+02 -1.44864e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51870e+04 -8.96772e+04 1.73932e+06 2.95392e+02 1.47737e+02 Constr. rmsd 2.95465e-06 DD step 48004999 vol min/aver 0.321 load imb.: force 12.5% pme mesh/force 1.057 Step Time 48005000 96010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44743e+03 2.42527e+04 1.80951e+04 1.70198e+02 3.33888e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61123e+04 -1.87435e+03 -2.60373e+05 6.12015e+02 -1.45218e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45841e+04 -9.06342e+04 1.73937e+06 2.92165e+02 2.37992e+01 Constr. rmsd 2.91658e-06 DD step 48005999 vol min/aver 0.318 load imb.: force 14.7% pme mesh/force 1.058 Step Time 48006000 96012.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61224e+03 2.41337e+04 1.79037e+04 1.87212e+02 3.43124e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62261e+04 -1.80953e+03 -2.60003e+05 6.59389e+02 -1.44659e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48334e+04 -8.98258e+04 1.73927e+06 2.93500e+02 -1.49793e+02 Constr. rmsd 2.84175e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48006999 vol min/aver 0.309! load imb.: force 10.0% pme mesh/force 1.123 Step Time 48007000 96014.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50757e+03 2.46306e+04 1.78981e+04 1.56591e+02 3.49657e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63582e+04 -2.60139e+03 -2.59033e+05 6.00427e+02 -1.43986e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53940e+04 -8.85923e+04 1.73936e+06 2.96500e+02 5.19469e+02 Constr. rmsd 3.05945e-06 DD step 48007999 vol min/aver 0.311 load imb.: force 10.1% pme mesh/force 1.053 Step Time 48008000 96016.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63510e+03 2.46518e+04 1.80378e+04 1.85087e+02 3.49826e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64066e+04 -1.54319e+03 -2.60036e+05 6.22060e+02 -1.43542e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56004e+04 -8.79419e+04 1.73949e+06 2.97605e+02 5.79199e+02 Constr. rmsd 2.97555e-06 DD step 48008999 vol min/aver 0.316 load imb.: force 15.8% pme mesh/force 1.099 Step Time 48009000 96018.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57038e+03 2.45790e+04 1.78534e+04 1.74827e+02 3.42034e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61734e+04 -2.18114e+03 -2.59546e+05 6.30096e+02 -1.44326e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55096e+04 -8.88165e+04 1.73956e+06 2.97119e+02 -3.66060e+02 Constr. rmsd 2.99334e-06 DD step 48009999 vol min/aver 0.330 load imb.: force 13.5% pme mesh/force 1.060 Step Time 48010000 96020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40976e+03 2.43012e+04 1.79437e+04 1.56451e+02 3.57478e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62576e+04 -2.41618e+03 -2.58927e+05 6.42193e+02 -1.44057e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55492e+04 -8.85080e+04 1.73941e+06 2.97331e+02 5.56389e+02 Constr. rmsd 2.93777e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48010999 vol min/aver 0.310! load imb.: force 8.9% pme mesh/force 1.116 Step Time 48011000 96022.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52743e+03 2.45417e+04 1.78959e+04 1.75995e+02 3.29477e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61858e+04 -2.09618e+03 -2.59565e+05 6.54034e+02 -1.44385e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56743e+04 -8.87110e+04 1.73948e+06 2.98001e+02 1.59868e+02 Constr. rmsd 2.98431e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48011999 vol min/aver 0.302! load imb.: force 11.4% pme mesh/force 1.083 Step Time 48012000 96024.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48348e+03 2.47357e+04 1.79614e+04 2.46789e+02 3.44027e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60438e+04 -2.51596e+03 -2.58091e+05 6.73646e+02 -1.43021e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62891e+04 -8.67323e+04 1.73933e+06 3.01292e+02 5.14490e+02 Constr. rmsd 3.18975e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48012999 vol min/aver 0.310! load imb.: force 12.7% pme mesh/force 1.112 Step Time 48013000 96026.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45048e+03 2.47807e+04 1.79021e+04 1.62242e+02 3.46492e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60316e+04 -2.15178e+03 -2.57852e+05 6.29669e+02 -1.42582e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59400e+04 -8.66418e+04 1.73922e+06 2.99423e+02 2.14228e+02 Constr. rmsd 2.94040e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48013999 vol min/aver 0.301! load imb.: force 11.5% pme mesh/force 1.092 Step Time 48014000 96028.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57277e+03 2.42328e+04 1.78912e+04 1.71244e+02 3.36687e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59394e+04 -1.91473e+03 -2.58023e+05 6.32137e+02 -1.43131e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50535e+04 -8.80780e+04 1.73936e+06 2.94678e+02 -4.07764e+02 Constr. rmsd 3.09710e-06 DD step 48014999 vol min/aver 0.299 load imb.: force 9.5% pme mesh/force 1.071 Step Time 48015000 96030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33286e+03 2.43800e+04 1.79219e+04 2.22024e+02 3.37081e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60086e+04 -2.82580e+03 -2.57883e+05 6.17483e+02 -1.43855e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51818e+04 -8.86736e+04 1.73944e+06 2.95365e+02 -2.40592e+02 Constr. rmsd 3.00389e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 48015999 vol min/aver 0.316! load imb.: force 8.2% pme mesh/force 1.100 Step Time 48016000 96032.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55074e+03 2.44841e+04 1.80351e+04 2.05635e+02 3.36142e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59290e+04 -2.89132e+03 -2.57252e+05 6.34682e+02 -1.42943e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.40847e+04 -8.88581e+04 1.73942e+06 2.89492e+02 -6.43186e+02 Constr. rmsd 2.95882e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48016999 vol min/aver 0.316! load imb.: force 9.4% pme mesh/force 1.106 Step Time 48017000 96034.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57998e+03 2.41792e+04 1.79180e+04 1.76715e+02 3.42191e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61896e+04 -2.41569e+03 -2.58343e+05 5.86739e+02 -1.43707e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59045e+04 -8.78025e+04 1.73948e+06 2.99233e+02 1.64176e+02 Constr. rmsd 3.04781e-06 DD step 48017999 vol min/aver 0.311 load imb.: force 8.5% pme mesh/force 1.079 Step Time 48018000 96036.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34629e+03 2.40854e+04 1.81424e+04 1.54259e+02 3.48296e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61998e+04 -2.30061e+03 -2.59042e+05 6.33988e+02 -1.44298e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57237e+04 -8.85739e+04 1.73953e+06 2.98265e+02 -1.03854e+02 Constr. rmsd 2.88773e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48018999 vol min/aver 0.281! load imb.: force 9.9% pme mesh/force 1.062 Step Time 48019000 96038.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54393e+03 2.41555e+04 1.79378e+04 1.68109e+02 3.42922e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60752e+04 -2.26965e+03 -2.58968e+05 5.83791e+02 -1.44344e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53543e+04 -8.89901e+04 1.73954e+06 2.96288e+02 5.28745e+02 Constr. rmsd 3.04777e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48019999 vol min/aver 0.276! load imb.: force 10.7% pme mesh/force 1.103 Step Time 48020000 96040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53274e+03 2.44355e+04 1.77246e+04 1.95267e+02 3.42853e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62545e+04 -2.03590e+03 -2.59217e+05 5.99554e+02 -1.44082e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56461e+04 -8.84359e+04 1.73973e+06 2.97850e+02 4.80309e+02 Constr. rmsd 2.97610e-06 DD step 48020999 vol min/aver 0.280 load imb.: force 11.9% pme mesh/force 1.072 Step Time 48021000 96042.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61930e+03 2.42691e+04 1.80362e+04 1.67235e+02 3.44189e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63324e+04 -1.52974e+03 -2.59619e+05 6.55643e+02 -1.43627e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48546e+04 -8.87722e+04 1.73971e+06 2.93613e+02 -2.22632e+02 Constr. rmsd 3.02436e-06 DD step 48021999 vol min/aver 0.279 load imb.: force 8.6% pme mesh/force 1.084 Step Time 48022000 96044.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46983e+03 2.41347e+04 1.78030e+04 1.49302e+02 3.40319e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62443e+04 -1.95771e+03 -2.59526e+05 6.37787e+02 -1.44642e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44482e+04 -9.01936e+04 1.73968e+06 2.91438e+02 -9.35114e+01 Constr. rmsd 3.04848e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48022999 vol min/aver 0.292! load imb.: force 11.4% pme mesh/force 1.089 Step Time 48023000 96046.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42471e+03 2.42980e+04 1.78814e+04 1.85303e+02 3.34425e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61968e+04 -2.53537e+03 -2.59026e+05 6.53176e+02 -1.44577e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47885e+04 -8.97890e+04 1.73969e+06 2.93259e+02 -4.41114e+02 Constr. rmsd 3.07491e-06 DD step 48023999 vol min/aver 0.296 load imb.: force 8.7% pme mesh/force 1.086 Step Time 48024000 96048.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38659e+03 2.41881e+04 1.77932e+04 1.86434e+02 3.39687e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61834e+04 -2.29020e+03 -2.59002e+05 6.45904e+02 -1.44511e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52923e+04 -8.92189e+04 1.73965e+06 2.95956e+02 -5.82464e+02 Constr. rmsd 3.04772e-06 DD step 48024999 vol min/aver 0.324 load imb.: force 11.6% pme mesh/force 1.087 Step Time 48025000 96050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54586e+03 2.41860e+04 1.80275e+04 1.87947e+02 3.51166e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62193e+04 -2.49198e+03 -2.58299e+05 5.94187e+02 -1.43518e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46572e+04 -8.88611e+04 1.73984e+06 2.92557e+02 -1.67275e+02 Constr. rmsd 3.04238e-06 DD step 48025999 vol min/aver 0.298 load imb.: force 9.8% pme mesh/force 1.101 Step Time 48026000 96052.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44386e+03 2.41041e+04 1.78446e+04 2.15164e+02 3.45175e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62741e+04 -2.12438e+03 -2.58989e+05 6.03346e+02 -1.44176e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57167e+04 -8.84597e+04 1.73989e+06 2.98228e+02 1.04886e+02 Constr. rmsd 3.04935e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 48026999 vol min/aver 0.328! load imb.: force 10.8% pme mesh/force 1.073 Step Time 48027000 96054.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38152e+03 2.42397e+04 1.79653e+04 1.90444e+02 3.54466e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62457e+04 -2.19318e+03 -2.59322e+05 5.98879e+02 -1.44349e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53251e+04 -8.90242e+04 1.74002e+06 2.96132e+02 6.87060e+02 Constr. rmsd 3.07851e-06 DD step 48027999 vol min/aver 0.319 load imb.: force 14.7% pme mesh/force 1.079 Step Time 48028000 96056.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32039e+03 2.45094e+04 1.78995e+04 1.77921e+02 3.54015e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63564e+04 -1.80947e+03 -2.59753e+05 6.18314e+02 -1.44141e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50732e+04 -8.90675e+04 1.74011e+06 2.94783e+02 6.32323e+02 Constr. rmsd 2.96642e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48028999 vol min/aver 0.310! load imb.: force 9.7% pme mesh/force 1.076 Step Time 48029000 96058.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34523e+03 2.44058e+04 1.77698e+04 1.63679e+02 3.46948e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62516e+04 -2.14165e+03 -2.59623e+05 6.10961e+02 -1.44748e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50351e+04 -8.97130e+04 1.74016e+06 2.94580e+02 1.92270e+02 Constr. rmsd 2.95947e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48029999 vol min/aver 0.325! load imb.: force 9.0% pme mesh/force 1.099 Step Time 48030000 96060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34255e+03 2.43576e+04 1.77331e+04 1.61607e+02 3.39758e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61449e+04 -2.67413e+03 -2.58811e+05 6.34455e+02 -1.44713e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51283e+04 -8.95850e+04 1.74019e+06 2.95079e+02 1.06890e+02 Constr. rmsd 2.93363e-06 DD step 48030999 vol min/aver 0.311 load imb.: force 11.0% pme mesh/force 1.100 Step Time 48031000 96062.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63955e+03 2.44760e+04 1.78207e+04 1.87197e+02 3.41281e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62960e+04 -1.78866e+03 -2.59741e+05 6.53418e+02 -1.44044e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49543e+04 -8.90899e+04 1.74032e+06 2.94147e+02 1.93872e+02 Constr. rmsd 3.01914e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48031999 vol min/aver 0.312! load imb.: force 12.1% pme mesh/force 1.088 Step Time 48032000 96064.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39559e+03 2.42425e+04 1.78970e+04 1.88597e+02 3.38853e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63051e+04 -2.43140e+03 -2.58792e+05 6.20767e+02 -1.44185e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48131e+04 -8.93719e+04 1.74036e+06 2.93391e+02 -2.60748e+02 Constr. rmsd 2.98334e-06 DD step 48032999 vol min/aver 0.326 load imb.: force 11.3% pme mesh/force 1.075 Step Time 48033000 96066.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41105e+03 2.41394e+04 1.79121e+04 2.32350e+02 3.42676e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59959e+04 -2.49322e+03 -2.58663e+05 6.44165e+02 -1.44394e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52406e+04 -8.91534e+04 1.74025e+06 2.95679e+02 -3.93918e+02 Constr. rmsd 3.05744e-06 DD step 48033999 vol min/aver 0.321 load imb.: force 10.3% pme mesh/force 1.101 Step Time 48034000 96068.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36051e+03 2.43241e+04 1.77769e+04 1.58040e+02 3.45121e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61341e+04 -2.65451e+03 -2.58792e+05 5.88469e+02 -1.44653e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46009e+04 -9.00525e+04 1.74035e+06 2.92255e+02 -1.56115e+02 Constr. rmsd 3.03007e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 48034999 vol min/aver 0.327! load imb.: force 11.4% pme mesh/force 1.103 Step Time 48035000 96070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28615e+03 2.44388e+04 1.77828e+04 1.59242e+02 3.46673e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59927e+04 -2.53715e+03 -2.58673e+05 6.59105e+02 -1.44425e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54964e+04 -8.89286e+04 1.74034e+06 2.97049e+02 -2.07328e+02 Constr. rmsd 3.04604e-06 DD step 48035999 vol min/aver 0.311 load imb.: force 11.9% pme mesh/force 1.113 Step Time 48036000 96072.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34646e+03 2.44522e+04 1.78792e+04 2.05136e+02 3.43774e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59171e+04 -2.07610e+03 -2.58690e+05 6.21245e+02 -1.43907e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54500e+04 -8.84573e+04 1.74021e+06 2.96800e+02 3.67386e+02 Constr. rmsd 3.02400e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48036999 vol min/aver 0.311! load imb.: force 10.3% pme mesh/force 1.095 Step Time 48037000 96074.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50149e+03 2.41587e+04 1.78783e+04 2.10746e+02 3.49285e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60563e+04 -1.95942e+03 -2.58813e+05 6.38340e+02 -1.43835e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51956e+04 -8.86398e+04 1.74039e+06 2.95439e+02 -1.84354e+02 Constr. rmsd 3.00966e-06 DD step 48037999 vol min/aver 0.283 load imb.: force 13.7% pme mesh/force 1.078 Step Time 48038000 96076.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42055e+03 2.45694e+04 1.78924e+04 1.72399e+02 3.41712e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58785e+04 -2.59587e+03 -2.58577e+05 6.61520e+02 -1.44161e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58331e+04 -8.83281e+04 1.74048e+06 2.98851e+02 1.16038e+02 Constr. rmsd 2.95767e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48038999 vol min/aver 0.293! load imb.: force 14.0% pme mesh/force 1.061 Step Time 48039000 96078.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27559e+03 2.43067e+04 1.79003e+04 1.59502e+02 3.35279e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57848e+04 -2.78252e+03 -2.58377e+05 5.95071e+02 -1.44785e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62473e+04 -8.85377e+04 1.74047e+06 3.01068e+02 -3.10449e+02 Constr. rmsd 3.14659e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48039999 vol min/aver 0.276! load imb.: force 11.1% pme mesh/force 1.083 Step Time 48040000 96080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.75706e+03 2.42778e+04 1.80430e+04 1.96709e+02 3.43683e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60166e+04 -2.50979e+03 -2.57987e+05 6.14382e+02 -1.43155e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58442e+04 -8.73104e+04 1.74058e+06 2.98910e+02 1.55011e+02 Constr. rmsd 3.12678e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48040999 vol min/aver 0.287! load imb.: force 11.2% pme mesh/force 1.070 Step Time 48041000 96082.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63288e+03 2.45593e+04 1.78594e+04 1.86385e+02 3.29766e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58901e+04 -2.61307e+03 -2.57618e+05 6.41917e+02 -1.43163e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53397e+04 -8.78236e+04 1.74059e+06 2.96210e+02 -3.99738e+01 Constr. rmsd 3.05151e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48041999 vol min/aver 0.313! load imb.: force 10.6% pme mesh/force 1.080 Step Time 48042000 96084.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44535e+03 2.43388e+04 1.78264e+04 1.66623e+02 3.42758e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60879e+04 -2.89331e+03 -2.58093e+05 6.07599e+02 -1.44086e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62034e+04 -8.78826e+04 1.74048e+06 3.00833e+02 -9.61085e+01 Constr. rmsd 3.01273e-06 DD step 48042999 vol min/aver 0.306 load imb.: force 14.8% pme mesh/force 1.080 Step Time 48043000 96086.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61691e+03 2.46091e+04 1.77735e+04 1.79327e+02 3.46223e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61106e+04 -2.13741e+03 -2.59217e+05 6.38753e+02 -1.43964e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49153e+04 -8.90485e+04 1.74070e+06 2.93938e+02 4.24331e+00 Constr. rmsd 2.88584e-06 DD step 48043999 vol min/aver 0.287 load imb.: force 10.0% pme mesh/force 1.120 Step Time 48044000 96088.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62813e+03 2.46797e+04 1.77884e+04 1.83977e+02 3.39320e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61130e+04 -1.47068e+03 -2.59966e+05 6.40724e+02 -1.44009e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49174e+04 -8.90919e+04 1.74077e+06 2.93950e+02 7.45174e+02 Constr. rmsd 2.93732e-06 DD step 48044999 vol min/aver 0.299 load imb.: force 13.1% pme mesh/force 1.072 Step Time 48045000 96090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40586e+03 2.41822e+04 1.78487e+04 1.70027e+02 3.32954e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60171e+04 -2.21374e+03 -2.59538e+05 6.34552e+02 -1.45163e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57388e+04 -8.94247e+04 1.74087e+06 2.98346e+02 -1.85138e+00 Constr. rmsd 3.12304e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48045999 vol min/aver 0.300! load imb.: force 9.5% pme mesh/force 1.058 Step Time 48046000 96092.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45050e+03 2.41886e+04 1.79322e+04 2.00194e+02 3.30540e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58946e+04 -1.77957e+03 -2.59763e+05 6.14919e+02 -1.44956e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48050e+04 -9.01514e+04 1.74091e+06 2.93348e+02 2.01972e+02 Constr. rmsd 2.95805e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 48046999 vol min/aver 0.300! load imb.: force 14.0% pme mesh/force 1.040 Step Time 48047000 96094.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55109e+03 2.47005e+04 1.77136e+04 1.89084e+02 3.51069e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61747e+04 -2.25652e+03 -2.58910e+05 6.32341e+02 -1.43695e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46388e+04 -8.90557e+04 1.74083e+06 2.92459e+02 3.70529e+02 Constr. rmsd 3.10413e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48047999 vol min/aver 0.317! load imb.: force 10.8% pme mesh/force 1.113 Step Time 48048000 96096.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43032e+03 2.46603e+04 1.77874e+04 1.82732e+02 3.39983e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61446e+04 -2.03744e+03 -2.58689e+05 5.94270e+02 -1.43527e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48760e+04 -8.86510e+04 1.74082e+06 2.93728e+02 3.23602e+02 Constr. rmsd 2.98780e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48048999 vol min/aver 0.317! load imb.: force 12.8% pme mesh/force 1.083 Step Time 48049000 96098.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34525e+03 2.46569e+04 1.81482e+04 1.57795e+02 3.54623e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59278e+04 -1.99216e+03 -2.59130e+05 6.07321e+02 -1.43732e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52469e+04 -8.84854e+04 1.74073e+06 2.95713e+02 4.04177e+02 Constr. rmsd 3.03552e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48049999 vol min/aver 0.317! load imb.: force 15.6% pme mesh/force 1.120 Step Time 48050000 96100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62635e+03 2.42014e+04 1.77387e+04 1.73047e+02 3.35794e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58938e+04 -2.21838e+03 -2.58982e+05 6.20092e+02 -1.44590e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55103e+04 -8.90793e+04 1.74077e+06 2.97123e+02 1.82514e+02 Constr. rmsd 2.90925e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48050999 vol min/aver 0.312! load imb.: force 12.2% pme mesh/force 1.066 Step Time 48051000 96102.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60869e+03 2.45814e+04 1.80135e+04 1.89791e+02 3.44646e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58388e+04 -2.13656e+03 -2.58540e+05 6.24389e+02 -1.43373e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56873e+04 -8.76860e+04 1.74089e+06 2.98070e+02 -8.71355e+01 Constr. rmsd 3.06437e-06 DD step 48051999 vol min/aver 0.319 load imb.: force 13.3% pme mesh/force 1.093 Step Time 48052000 96104.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50206e+03 2.46938e+04 1.79841e+04 1.77766e+02 3.33786e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56601e+04 -2.62083e+03 -2.57335e+05 6.10370e+02 -1.42990e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62182e+04 -8.67720e+04 1.74082e+06 3.00912e+02 -1.74723e+02 Constr. rmsd 3.03603e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 48052999 vol min/aver 0.317! load imb.: force 27.2% pme mesh/force 1.024 Step Time 48053000 96106.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60240e+03 2.45526e+04 1.78906e+04 1.84927e+02 3.34961e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60940e+04 -2.34194e+03 -2.58317e+05 5.98650e+02 -1.43386e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53730e+04 -8.80132e+04 1.74091e+06 2.96388e+02 2.06146e+01 Constr. rmsd 3.22026e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48053999 vol min/aver 0.326! load imb.: force 10.6% pme mesh/force 1.091 Step Time 48054000 96108.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35033e+03 2.46010e+04 1.77783e+04 1.66551e+02 3.44436e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62324e+04 -1.73507e+03 -2.59262e+05 5.98546e+02 -1.43826e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54907e+04 -8.83354e+04 1.74103e+06 2.97018e+02 3.12992e+00 Constr. rmsd 3.26043e-06 DD step 48054999 vol min/aver 0.335 load imb.: force 7.8% pme mesh/force 1.126 Step Time 48055000 96110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54764e+03 2.42282e+04 1.79865e+04 1.54420e+02 3.31643e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60492e+04 -2.12021e+03 -2.59581e+05 6.49947e+02 -1.44769e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54234e+04 -8.93457e+04 1.74103e+06 2.96658e+02 -4.46907e+02 Constr. rmsd 3.17592e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48055999 vol min/aver 0.343! load imb.: force 8.7% pme mesh/force 1.084 Step Time 48056000 96112.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50908e+03 2.44254e+04 1.80437e+04 1.66260e+02 3.48692e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61734e+04 -2.14558e+03 -2.59024e+05 6.31238e+02 -1.43733e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51743e+04 -8.85590e+04 1.74111e+06 2.95324e+02 1.10145e+02 Constr. rmsd 2.87064e-06 DD step 48056999 vol min/aver 0.354 load imb.: force 11.4% pme mesh/force 1.092 Step Time 48057000 96114.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59093e+03 2.43720e+04 1.81006e+04 1.83612e+02 3.49225e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63044e+04 -2.23793e+03 -2.59322e+05 6.32154e+02 -1.43884e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53924e+04 -8.84915e+04 1.74137e+06 2.96492e+02 -1.49966e+02 Constr. rmsd 2.87293e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 48057999 vol min/aver 0.345! load imb.: force 11.5% pme mesh/force 1.034 Step Time 48058000 96116.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37774e+03 2.45119e+04 1.80482e+04 1.63636e+02 3.43430e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62726e+04 -2.39442e+03 -2.58495e+05 6.78835e+02 -1.43402e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53193e+04 -8.80830e+04 1.74128e+06 2.96101e+02 1.17473e+02 Constr. rmsd 2.97073e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 48058999 vol min/aver 0.359! load imb.: force 9.9% pme mesh/force 1.068 Step Time 48059000 96118.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48169e+03 2.46479e+04 1.78807e+04 1.82831e+02 3.31091e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59693e+04 -2.15266e+03 -2.59079e+05 6.15722e+02 -1.44143e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61529e+04 -8.79898e+04 1.74138e+06 3.00563e+02 -1.69578e+02 Constr. rmsd 3.08397e-06 DD step 48059999 vol min/aver 0.318 load imb.: force 10.5% pme mesh/force 1.058 Step Time 48060000 96120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35047e+03 2.41376e+04 1.78663e+04 2.06401e+02 3.50851e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65751e+04 -2.36068e+03 -2.58937e+05 6.39444e+02 -1.44014e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61215e+04 -8.78925e+04 1.74130e+06 3.00395e+02 1.56225e+02 Constr. rmsd 3.07636e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 48060999 vol min/aver 0.338! load imb.: force 10.1% pme mesh/force 1.083 Step Time 48061000 96122.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50016e+03 2.45132e+04 1.78946e+04 2.15111e+02 3.46592e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61851e+04 -2.26982e+03 -2.58537e+05 6.10199e+02 -1.43423e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59038e+04 -8.75190e+04 1.74137e+06 2.99229e+02 2.12901e+02 Constr. rmsd 3.05180e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48061999 vol min/aver 0.347! load imb.: force 11.8% pme mesh/force 1.084 Step Time 48062000 96124.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.76519e+03 2.43859e+04 1.79252e+04 1.82663e+02 3.48629e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64775e+04 -2.41199e+03 -2.58988e+05 5.72897e+02 -1.43604e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61812e+04 -8.74230e+04 1.74153e+06 3.00714e+02 -2.28014e+02 Constr. rmsd 3.01398e-06 DD step 48062999 vol min/aver 0.330 load imb.: force 13.4% pme mesh/force 1.065 Step Time 48063000 96126.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41743e+03 2.41849e+04 1.80678e+04 1.60039e+02 3.51611e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61827e+04 -2.61083e+03 -2.58585e+05 6.21114e+02 -1.44046e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49036e+04 -8.91422e+04 1.74169e+06 2.93876e+02 -1.40578e+02 Constr. rmsd 3.03229e-06 DD step 48063999 vol min/aver 0.333 load imb.: force 9.8% pme mesh/force 1.095 Step Time 48064000 96128.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48213e+03 2.47833e+04 1.79526e+04 1.81369e+02 3.35760e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64156e+04 -2.76932e+03 -2.58383e+05 6.22310e+02 -1.43358e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50191e+04 -8.83384e+04 1.74154e+06 2.94494e+02 5.46660e+00 Constr. rmsd 3.07572e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48064999 vol min/aver 0.347! load imb.: force 11.3% pme mesh/force 1.094 Step Time 48065000 96130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57883e+03 2.44846e+04 1.79581e+04 1.77378e+02 3.42657e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64715e+04 -2.01368e+03 -2.60239e+05 6.28388e+02 -1.44527e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48000e+04 -8.97270e+04 1.74164e+06 2.93321e+02 -3.05188e+01 Constr. rmsd 2.79530e-06 DD step 48065999 vol min/aver 0.347 load imb.: force 11.7% pme mesh/force 1.121 Step Time 48066000 96132.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65511e+03 2.48511e+04 1.78471e+04 2.44216e+02 3.43307e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64393e+04 -2.02259e+03 -2.59513e+05 6.26138e+02 -1.43440e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49824e+04 -8.84573e+04 1.74161e+06 2.94297e+02 2.53456e+02 Constr. rmsd 2.96100e-06 DD step 48066999 vol min/aver 0.352 load imb.: force 14.8% pme mesh/force 1.103 Step Time 48067000 96134.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69117e+03 2.43591e+04 1.79394e+04 1.82603e+02 3.50776e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61499e+04 -2.12929e+03 -2.59109e+05 6.16638e+02 -1.43791e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57299e+04 -8.80614e+04 1.74171e+06 2.98299e+02 2.04553e+02 Constr. rmsd 3.06798e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48067999 vol min/aver 0.337! load imb.: force 9.6% pme mesh/force 1.093 Step Time 48068000 96136.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54108e+03 2.50086e+04 1.78613e+04 2.11651e+02 3.50644e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58165e+04 -2.97739e+03 -2.58044e+05 6.38520e+02 -1.43437e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50063e+04 -8.84305e+04 1.74173e+06 2.94425e+02 -2.09261e+02 Constr. rmsd 2.94332e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48068999 vol min/aver 0.332! load imb.: force 10.1% pme mesh/force 1.072 Step Time 48069000 96138.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58141e+03 2.41933e+04 1.78623e+04 2.05773e+02 3.43752e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60761e+04 -1.76836e+03 -2.59084e+05 5.87475e+02 -1.43909e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52410e+04 -8.86676e+04 1.74172e+06 2.95682e+02 6.06341e+02 Constr. rmsd 2.96008e-06 DD step 48069999 vol min/aver 0.345 load imb.: force 9.1% pme mesh/force 1.099 Step Time 48070000 96140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42494e+03 2.44605e+04 1.79725e+04 1.90438e+02 3.47515e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63484e+04 -2.31617e+03 -2.59034e+05 6.34968e+02 -1.43843e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50948e+04 -8.87481e+04 1.74179e+06 2.94899e+02 2.11855e+02 Constr. rmsd 2.96615e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 48070999 vol min/aver 0.349! load imb.: force 10.0% pme mesh/force 1.101 Step Time 48071000 96142.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50254e+03 2.44381e+04 1.78367e+04 1.68689e+02 3.44176e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60650e+04 -1.82519e+03 -2.59529e+05 6.35907e+02 -1.44266e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55172e+04 -8.87485e+04 1.74182e+06 2.97160e+02 1.86861e+02 Constr. rmsd 2.95680e-06 DD step 48071999 vol min/aver 0.354 load imb.: force 9.1% pme mesh/force 1.111 Step Time 48072000 96144.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40400e+03 2.43172e+04 1.79335e+04 1.82563e+02 3.45513e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62770e+04 -1.82369e+03 -2.59568e+05 5.97901e+02 -1.44224e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50421e+04 -8.91821e+04 1.74180e+06 2.94617e+02 2.88207e+02 Constr. rmsd 3.12467e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 48072999 vol min/aver 0.334! load imb.: force 10.2% pme mesh/force 1.092 Step Time 48073000 96146.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49727e+03 2.46683e+04 1.78577e+04 1.94546e+02 3.40364e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62717e+04 -2.26118e+03 -2.59306e+05 6.57886e+02 -1.44016e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53802e+04 -8.86356e+04 1.74197e+06 2.96427e+02 -9.06119e+01 Constr. rmsd 2.90888e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 48073999 vol min/aver 0.321! load imb.: force 10.5% pme mesh/force 1.060 Step Time 48074000 96148.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38883e+03 2.39457e+04 1.79450e+04 1.73574e+02 3.39402e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61636e+04 -1.70075e+03 -2.59821e+05 6.03119e+02 -1.44908e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47037e+04 -9.02043e+04 1.74186e+06 2.92805e+02 1.59294e+02 Constr. rmsd 3.06396e-06 DD step 48074999 vol min/aver 0.304 load imb.: force 12.2% pme mesh/force 1.094 Step Time 48075000 96150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42414e+03 2.44832e+04 1.80030e+04 1.90705e+02 3.45088e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60513e+04 -2.71107e+03 -2.58691e+05 5.90035e+02 -1.44209e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48179e+04 -8.93914e+04 1.74197e+06 2.93417e+02 6.07618e+01 Constr. rmsd 2.95028e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48075999 vol min/aver 0.328! load imb.: force 10.3% pme mesh/force 1.107 Step Time 48076000 96152.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46000e+03 2.41277e+04 1.80245e+04 1.89923e+02 3.41498e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61154e+04 -2.06707e+03 -2.58861e+05 6.12007e+02 -1.43984e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52585e+04 -8.87254e+04 1.74192e+06 2.95775e+02 6.77682e+01 Constr. rmsd 3.03190e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48076999 vol min/aver 0.339! load imb.: force 15.3% pme mesh/force 1.074 Step Time 48077000 96154.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52738e+03 2.44127e+04 1.79035e+04 1.70336e+02 3.47320e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60372e+04 -2.98308e+03 -2.57799e+05 6.09347e+02 -1.43648e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57420e+04 -8.79062e+04 1.74207e+06 2.98363e+02 -2.63523e+01 Constr. rmsd 2.95958e-06 DD step 48077999 vol min/aver 0.337 load imb.: force 8.7% pme mesh/force 1.108 Step Time 48078000 96156.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43359e+03 2.46369e+04 1.79115e+04 1.48607e+02 3.32783e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60478e+04 -2.05235e+03 -2.59512e+05 5.80013e+02 -1.44478e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.65126e+04 -8.79656e+04 1.74202e+06 3.02488e+02 -1.93515e+02 Constr. rmsd 2.99259e-06 DD step 48078999 vol min/aver 0.323 load imb.: force 10.7% pme mesh/force 1.083 Step Time 48079000 96158.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49801e+03 2.42872e+04 1.80038e+04 2.12276e+02 3.35851e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60000e+04 -2.84520e+03 -2.58785e+05 5.85072e+02 -1.44686e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51408e+04 -8.95449e+04 1.74200e+06 2.95145e+02 -3.11140e+02 Constr. rmsd 2.94337e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 48079999 vol min/aver 0.360! load imb.: force 10.6% pme mesh/force 1.121 Step Time 48080000 96160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41694e+03 2.41630e+04 1.79961e+04 1.61246e+02 3.48521e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61352e+04 -2.55272e+03 -2.58987e+05 5.83461e+02 -1.44599e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47734e+04 -8.98253e+04 1.74204e+06 2.93179e+02 1.56120e+02 Constr. rmsd 3.04873e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48080999 vol min/aver 0.339! load imb.: force 8.1% pme mesh/force 1.125 Step Time 48081000 96162.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44228e+03 2.43053e+04 1.79672e+04 1.74225e+02 3.37349e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59610e+04 -2.65201e+03 -2.59172e+05 5.86853e+02 -1.45014e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50183e+04 -8.99958e+04 1.74210e+06 2.94490e+02 -8.14008e+01 Constr. rmsd 2.95119e-06 DD step 48081999 vol min/aver 0.330 load imb.: force 12.0% pme mesh/force 1.083 Step Time 48082000 96164.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53557e+03 2.46764e+04 1.79648e+04 2.04108e+02 3.35159e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61798e+04 -2.83196e+03 -2.57439e+05 5.79339e+02 -1.42779e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59278e+04 -8.68514e+04 1.74208e+06 2.99358e+02 -1.18325e+02 Constr. rmsd 3.06157e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48082999 vol min/aver 0.301! load imb.: force 13.8% pme mesh/force 1.077 Step Time 48083000 96166.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66240e+03 2.44101e+04 1.80226e+04 1.75114e+02 3.45187e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62889e+04 -2.55729e+03 -2.59102e+05 6.08403e+02 -1.44040e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48934e+04 -8.91469e+04 1.74218e+06 2.93821e+02 -3.30218e+02 Constr. rmsd 2.91292e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48083999 vol min/aver 0.311! load imb.: force 10.2% pme mesh/force 1.087 Step Time 48084000 96168.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43635e+03 2.42937e+04 1.78005e+04 1.93806e+02 3.36196e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62509e+04 -2.54659e+03 -2.59308e+05 6.99791e+02 -1.44818e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55547e+04 -8.92630e+04 1.74221e+06 2.97361e+02 -4.51006e+02 Constr. rmsd 3.06211e-06 DD step 48084999 vol min/aver 0.314 load imb.: force 8.4% pme mesh/force 1.100 Step Time 48085000 96170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60957e+03 2.48064e+04 1.81311e+04 1.83504e+02 3.36690e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60123e+04 -2.32806e+03 -2.58881e+05 6.98578e+02 -1.43401e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58012e+04 -8.75996e+04 1.74245e+06 2.98680e+02 -2.87654e+02 Constr. rmsd 3.08355e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 48085999 vol min/aver 0.320! load imb.: force 8.1% pme mesh/force 1.101 Step Time 48086000 96172.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63535e+03 2.42577e+04 1.79199e+04 2.08874e+02 3.38221e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60414e+04 -2.68678e+03 -2.58516e+05 6.55842e+02 -1.44102e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52798e+04 -8.88223e+04 1.74238e+06 2.95889e+02 1.27887e+02 Constr. rmsd 3.04463e-06 DD step 48086999 vol min/aver 0.313 load imb.: force 11.0% pme mesh/force 1.063 Step Time 48087000 96174.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54455e+03 2.40179e+04 1.79963e+04 1.87831e+02 3.43950e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60262e+04 -2.54616e+03 -2.58676e+05 5.86761e+02 -1.44424e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55055e+04 -8.89182e+04 1.74224e+06 2.97097e+02 2.09350e+02 Constr. rmsd 2.95095e-06 DD step 48087999 vol min/aver 0.302 load imb.: force 10.0% pme mesh/force 1.085 Step Time 48088000 96176.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57508e+03 2.43175e+04 1.76446e+04 1.73733e+02 3.34173e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60741e+04 -2.15397e+03 -2.59036e+05 6.33893e+02 -1.44429e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49698e+04 -8.94596e+04 1.74238e+06 2.94230e+02 3.06973e+02 Constr. rmsd 2.98522e-06 DD step 48088999 vol min/aver 0.297 load imb.: force 15.5% pme mesh/force 1.111 Step Time 48089000 96178.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53650e+03 2.46071e+04 1.80115e+04 1.79253e+02 3.40899e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60866e+04 -1.70563e+03 -2.59504e+05 6.34785e+02 -1.43745e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58849e+04 -8.78598e+04 1.74235e+06 2.99128e+02 5.71698e+01 Constr. rmsd 3.07435e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48089999 vol min/aver 0.329! load imb.: force 10.5% pme mesh/force 1.118 Step Time 48090000 96180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42498e+03 2.44888e+04 1.79842e+04 1.75426e+02 3.41165e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62385e+04 -1.99464e+03 -2.59519e+05 5.90597e+02 -1.44200e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56399e+04 -8.85599e+04 1.74259e+06 2.97817e+02 6.20679e+01 Constr. rmsd 2.96633e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48090999 vol min/aver 0.330! load imb.: force 8.8% pme mesh/force 1.064 Step Time 48091000 96182.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53714e+03 2.43846e+04 1.80629e+04 1.66038e+02 3.41704e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60982e+04 -2.18384e+03 -2.58829e+05 6.31168e+02 -1.43716e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52171e+04 -8.84987e+04 1.74262e+06 2.95554e+02 -1.00070e+02 Constr. rmsd 3.11921e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48091999 vol min/aver 0.319! load imb.: force 10.6% pme mesh/force 1.073 Step Time 48092000 96184.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40147e+03 2.40077e+04 1.80569e+04 1.62057e+02 3.46929e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61626e+04 -2.74428e+03 -2.58845e+05 5.63717e+02 -1.44766e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52924e+04 -8.94732e+04 1.74273e+06 2.95957e+02 -1.22747e+01 Constr. rmsd 2.95750e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48092999 vol min/aver 0.314! load imb.: force 12.5% pme mesh/force 1.071 Step Time 48093000 96186.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47044e+03 2.43733e+04 1.80024e+04 1.91654e+02 3.45009e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61185e+04 -2.23260e+03 -2.58564e+05 6.71451e+02 -1.43519e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54758e+04 -8.80434e+04 1.74268e+06 2.96938e+02 1.17963e+02 Constr. rmsd 3.11244e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48093999 vol min/aver 0.286! load imb.: force 9.7% pme mesh/force 1.058 Step Time 48094000 96188.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50935e+03 2.47456e+04 1.79609e+04 2.24397e+02 3.48316e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60720e+04 -1.91515e+03 -2.59072e+05 6.05725e+02 -1.43386e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56881e+04 -8.76983e+04 1.74256e+06 2.98075e+02 1.76123e+02 Constr. rmsd 3.05203e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 48094999 vol min/aver 0.281! load imb.: force 9.2% pme mesh/force 1.063 Step Time 48095000 96190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42298e+03 2.49242e+04 1.79024e+04 1.67644e+02 3.33160e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60372e+04 -1.98063e+03 -2.58450e+05 6.18481e+02 -1.43026e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59191e+04 -8.71073e+04 1.74257e+06 2.99311e+02 -1.10332e+02 Constr. rmsd 3.14325e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48095999 vol min/aver 0.301! load imb.: force 11.4% pme mesh/force 1.117 Step Time 48096000 96192.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37343e+03 2.46442e+04 1.80450e+04 2.37388e+02 3.38491e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61796e+04 -2.18685e+03 -2.57998e+05 6.37850e+02 -1.42682e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57919e+04 -8.68905e+04 1.74267e+06 2.98630e+02 1.46808e+02 Constr. rmsd 3.01685e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 48096999 vol min/aver 0.299! load imb.: force 11.0% pme mesh/force 1.093 Step Time 48097000 96194.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48320e+03 2.45889e+04 1.78669e+04 1.92554e+02 3.46937e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64489e+04 -1.29918e+03 -2.59556e+05 5.88993e+02 -1.43217e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63619e+04 -8.68547e+04 1.74259e+06 3.01681e+02 2.33924e+02 Constr. rmsd 3.08357e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48097999 vol min/aver 0.312! load imb.: force 9.7% pme mesh/force 1.110 Step Time 48098000 96196.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50444e+03 2.42998e+04 1.78905e+04 1.68934e+02 3.37760e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63053e+04 -1.93154e+03 -2.58775e+05 5.93024e+02 -1.43567e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56376e+04 -8.79298e+04 1.74274e+06 2.97804e+02 1.08870e+02 Constr. rmsd 3.14097e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48098999 vol min/aver 0.292! load imb.: force 9.8% pme mesh/force 1.113 Step Time 48099000 96198.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37002e+03 2.40585e+04 1.79312e+04 1.63676e+02 3.43910e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63002e+04 -2.34030e+03 -2.58365e+05 6.16383e+02 -1.43826e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52595e+04 -8.85666e+04 1.74288e+06 2.95781e+02 1.76309e+02 Constr. rmsd 2.89866e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 48099999 vol min/aver 0.316! load imb.: force 10.4% pme mesh/force 1.089 Step Time 48100000 96200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41365e+03 2.45699e+04 1.78506e+04 1.88068e+02 3.44420e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60044e+04 -2.18664e+03 -2.59001e+05 5.96313e+02 -1.44120e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53977e+04 -8.87223e+04 1.74311e+06 2.96520e+02 4.03803e+02 Constr. rmsd 3.10261e-06 DD step 48100999 vol min/aver 0.332 load imb.: force 9.6% pme mesh/force 1.106 Step Time 48101000 96202.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37131e+03 2.42095e+04 1.77831e+04 1.98462e+02 3.44758e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60674e+04 -2.24773e+03 -2.59158e+05 5.74977e+02 -1.44753e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56711e+04 -8.90819e+04 1.74303e+06 2.97984e+02 -1.28789e+02 Constr. rmsd 3.02661e-06 DD step 48101999 vol min/aver 0.333 load imb.: force 11.7% pme mesh/force 1.062 Step Time 48102000 96204.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38650e+03 2.45999e+04 1.77800e+04 2.01693e+02 3.38523e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60889e+04 -2.61887e+03 -2.58716e+05 6.04238e+02 -1.44288e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45785e+04 -8.97099e+04 1.74327e+06 2.92136e+02 1.14550e+02 Constr. rmsd 2.94092e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 48102999 vol min/aver 0.313! load imb.: force 14.2% pme mesh/force 1.033 Step Time 48103000 96206.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49570e+03 2.44684e+04 1.78856e+04 2.01901e+02 3.43786e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62271e+04 -2.48580e+03 -2.59327e+05 5.99311e+02 -1.44497e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54252e+04 -8.90718e+04 1.74328e+06 2.96668e+02 -4.61343e+02 Constr. rmsd 3.08233e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 48103999 vol min/aver 0.327! load imb.: force 9.1% pme mesh/force 1.060 Step Time 48104000 96208.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40288e+03 2.45185e+04 1.77987e+04 2.20582e+02 3.34225e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60735e+04 -2.12716e+03 -2.59441e+05 5.71271e+02 -1.44641e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55498e+04 -8.90911e+04 1.74328e+06 2.97335e+02 6.95561e+02 Constr. rmsd 2.85865e-06 DD step 48104999 vol min/aver 0.312 load imb.: force 11.0% pme mesh/force 1.079 Step Time 48105000 96210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50058e+03 2.45204e+04 1.79294e+04 1.63210e+02 3.52346e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59925e+04 -2.22602e+03 -2.58992e+05 6.22523e+02 -1.43966e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52505e+04 -8.87158e+04 1.74319e+06 2.95733e+02 1.07979e+02 Constr. rmsd 3.01337e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48105999 vol min/aver 0.319! load imb.: force 8.6% pme mesh/force 1.076 Step Time 48106000 96212.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55822e+03 2.45670e+04 1.79415e+04 2.49149e+02 3.44664e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61585e+04 -1.98270e+03 -2.58499e+05 5.85877e+02 -1.42974e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51611e+04 -8.78132e+04 1.74315e+06 2.95254e+02 1.49890e+02 Constr. rmsd 2.97993e-06 DD step 48106999 vol min/aver 0.324 load imb.: force 8.9% pme mesh/force 1.074 Step Time 48107000 96214.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37126e+03 2.39375e+04 1.79785e+04 1.86041e+02 3.59067e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61292e+04 -2.66221e+03 -2.58574e+05 6.32506e+02 -1.44411e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56061e+04 -8.88045e+04 1.74321e+06 2.97636e+02 2.87596e+02 Constr. rmsd 2.96825e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 48107999 vol min/aver 0.298! load imb.: force 11.6% pme mesh/force 1.055 Step Time 48108000 96216.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46976e+03 2.41752e+04 1.77925e+04 1.61724e+02 3.44668e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60193e+04 -2.23751e+03 -2.59221e+05 6.17044e+02 -1.44776e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49910e+04 -8.97854e+04 1.74326e+06 2.94343e+02 -1.42926e+02 Constr. rmsd 2.92379e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48108999 vol min/aver 0.300! load imb.: force 11.5% pme mesh/force 1.057 Step Time 48109000 96218.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35674e+03 2.42329e+04 1.78295e+04 2.04801e+02 3.40613e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61058e+04 -2.99541e+03 -2.58534e+05 5.84196e+02 -1.44809e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54578e+04 -8.93514e+04 1.74332e+06 2.96842e+02 -1.24150e+02 Constr. rmsd 2.92774e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48109999 vol min/aver 0.297! load imb.: force 10.8% pme mesh/force 1.063 Step Time 48110000 96220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36023e+03 2.42160e+04 1.75563e+04 2.04603e+02 3.38357e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62262e+04 -1.90269e+03 -2.59336e+05 6.49356e+02 -1.44642e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51993e+04 -8.94430e+04 1.74340e+06 2.95459e+02 -7.92020e+01 Constr. rmsd 3.08570e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48110999 vol min/aver 0.312! load imb.: force 10.5% pme mesh/force 1.047 Step Time 48111000 96222.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39814e+03 2.41649e+04 1.78758e+04 2.19657e+02 3.42663e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62457e+04 -2.39362e+03 -2.59891e+05 6.15908e+02 -1.45338e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51164e+04 -9.02216e+04 1.74362e+06 2.95014e+02 -1.31704e+02 Constr. rmsd 2.94902e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48111999 vol min/aver 0.314! load imb.: force 8.7% pme mesh/force 1.096 Step Time 48112000 96224.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52433e+03 2.42120e+04 1.78756e+04 2.07684e+02 3.42253e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64366e+04 -2.35926e+03 -2.59269e+05 6.30363e+02 -1.44319e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50807e+04 -8.92386e+04 1.74363e+06 2.94824e+02 1.90351e+02 Constr. rmsd 3.02168e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48112999 vol min/aver 0.315! load imb.: force 10.0% pme mesh/force 1.074 Step Time 48113000 96226.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54161e+03 2.42558e+04 1.77658e+04 1.87504e+02 3.38501e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61806e+04 -2.02541e+03 -2.59885e+05 6.15995e+02 -1.44978e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43779e+04 -9.06005e+04 1.74370e+06 2.91062e+02 -2.23055e+02 Constr. rmsd 2.86012e-06 DD step 48113999 vol min/aver 0.304 load imb.: force 9.0% pme mesh/force 1.115 Step Time 48114000 96228.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68996e+03 2.43553e+04 1.79016e+04 1.46364e+02 3.43011e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61901e+04 -2.44453e+03 -2.59229e+05 5.82391e+02 -1.44377e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50037e+04 -8.93737e+04 1.74354e+06 2.94412e+02 6.72019e+01 Constr. rmsd 2.91347e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48114999 vol min/aver 0.303! load imb.: force 12.3% pme mesh/force 1.075 Step Time 48115000 96230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58480e+03 2.43982e+04 1.77826e+04 2.46127e+02 3.35612e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61961e+04 -2.36886e+03 -2.59061e+05 5.97008e+02 -1.44269e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55394e+04 -8.87298e+04 1.74363e+06 2.97279e+02 1.01616e+02 Constr. rmsd 2.84891e-06 DD step 48115999 vol min/aver 0.316 load imb.: force 12.3% pme mesh/force 1.097 Step Time 48116000 96232.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48308e+03 2.41153e+04 1.77529e+04 2.33921e+02 3.38230e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63971e+04 -2.40093e+03 -2.59598e+05 5.85048e+02 -1.45049e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50952e+04 -8.99538e+04 1.74369e+06 2.94901e+02 -5.01055e+02 Constr. rmsd 3.07671e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48116999 vol min/aver 0.317! load imb.: force 12.5% pme mesh/force 1.067 Step Time 48117000 96234.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50325e+03 2.43913e+04 1.80084e+04 2.40774e+02 3.37070e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61459e+04 -2.91502e+03 -2.58456e+05 5.80987e+02 -1.44129e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49057e+04 -8.92237e+04 1.74361e+06 2.93887e+02 -1.25234e+02 Constr. rmsd 3.03089e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48117999 vol min/aver 0.322! load imb.: force 9.5% pme mesh/force 1.105 Step Time 48118000 96236.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37364e+03 2.46300e+04 1.78549e+04 2.17445e+02 3.35057e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59166e+04 -1.87262e+03 -2.59655e+05 5.71325e+02 -1.44613e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56481e+04 -8.89650e+04 1.74376e+06 2.97861e+02 -9.06646e+01 Constr. rmsd 3.02936e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48118999 vol min/aver 0.302! load imb.: force 8.3% pme mesh/force 1.087 Step Time 48119000 96238.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39956e+03 2.41061e+04 1.77901e+04 1.67871e+02 3.43691e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61394e+04 -1.29869e+03 -2.60735e+05 6.28584e+02 -1.45366e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47382e+04 -9.06273e+04 1.74388e+06 2.92991e+02 9.79217e+01 Constr. rmsd 3.02909e-06 DD step 48119999 vol min/aver 0.314 load imb.: force 10.5% pme mesh/force 1.107 Step Time 48120000 96240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52276e+03 2.39963e+04 1.78612e+04 1.79889e+02 3.48123e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64140e+04 -2.62758e+03 -2.59614e+05 6.05895e+02 -1.45181e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45734e+04 -9.06072e+04 1.74386e+06 2.92108e+02 -2.60736e+02 Constr. rmsd 2.85090e-06 DD step 48120999 vol min/aver 0.303 load imb.: force 17.7% pme mesh/force 1.052 Step Time 48121000 96242.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58690e+03 2.45129e+04 1.78127e+04 1.90632e+02 3.32311e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61234e+04 -2.52530e+03 -2.58804e+05 6.36933e+02 -1.44143e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47607e+04 -8.93823e+04 1.74395e+06 2.93111e+02 -1.52170e+02 Constr. rmsd 2.91759e-06 DD step 48121999 vol min/aver 0.341 load imb.: force 10.2% pme mesh/force 1.102 Step Time 48122000 96244.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50703e+03 2.43839e+04 1.79934e+04 1.82825e+02 3.44288e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61204e+04 -2.03444e+03 -2.59581e+05 5.78422e+02 -1.44406e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50694e+04 -8.93369e+04 1.74392e+06 2.94763e+02 4.79532e+02 Constr. rmsd 2.84427e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48122999 vol min/aver 0.312! load imb.: force 11.7% pme mesh/force 1.082 Step Time 48123000 96246.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44640e+03 2.41908e+04 1.78268e+04 1.93072e+02 3.38772e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61739e+04 -1.72912e+03 -2.59952e+05 5.85843e+02 -1.44877e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52587e+04 -8.96183e+04 1.74393e+06 2.95776e+02 1.92674e+01 Constr. rmsd 3.08189e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48123999 vol min/aver 0.337! load imb.: force 9.2% pme mesh/force 1.074 Step Time 48124000 96248.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44187e+03 2.39406e+04 1.80155e+04 2.15710e+02 3.52049e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62984e+04 -2.24682e+03 -2.59503e+05 6.17063e+02 -1.44700e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52359e+04 -8.94641e+04 1.74409e+06 2.95654e+02 -2.38312e+02 Constr. rmsd 3.03542e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48124999 vol min/aver 0.333! load imb.: force 8.8% pme mesh/force 1.086 Step Time 48125000 96250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52158e+03 2.48168e+04 1.81362e+04 2.07830e+02 3.46754e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63388e+04 -2.51822e+03 -2.58841e+05 5.87751e+02 -1.43283e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54605e+04 -8.78223e+04 1.74396e+06 2.96856e+02 3.25678e+02 Constr. rmsd 3.07669e-06 DD step 48125999 vol min/aver 0.344 load imb.: force 10.6% pme mesh/force 1.096 Step Time 48126000 96252.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34441e+03 2.44070e+04 1.75757e+04 1.62915e+02 3.48766e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63890e+04 -2.90964e+03 -2.58200e+05 6.07573e+02 -1.44136e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54415e+04 -8.86941e+04 1.74407e+06 2.96755e+02 7.10170e+01 Constr. rmsd 3.11338e-06 DD step 48126999 vol min/aver 0.360 load imb.: force 11.4% pme mesh/force 1.075 Step Time 48127000 96254.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45276e+03 2.43855e+04 1.80159e+04 1.92502e+02 3.47925e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63392e+04 -2.28917e+03 -2.58991e+05 5.74452e+02 -1.43841e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52893e+04 -8.85516e+04 1.74398e+06 2.95940e+02 3.92504e+02 Constr. rmsd 3.02798e-06 DD step 48127999 vol min/aver 0.355 load imb.: force 13.0% pme mesh/force 1.044 Step Time 48128000 96256.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49931e+03 2.43627e+04 1.77046e+04 2.14141e+02 3.28883e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62213e+04 -1.62079e+03 -2.60012e+05 6.10445e+02 -1.44731e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57658e+04 -8.89652e+04 1.74418e+06 2.98491e+02 7.27876e+02 Constr. rmsd 2.96367e-06 DD step 48128999 vol min/aver 0.359 load imb.: force 11.0% pme mesh/force 1.069 Step Time 48129000 96258.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49402e+03 2.44274e+04 1.79923e+04 1.89556e+02 3.45980e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61686e+04 -2.65538e+03 -2.59142e+05 6.04685e+02 -1.44461e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52248e+04 -8.92359e+04 1.74438e+06 2.95595e+02 -1.68419e+02 Constr. rmsd 2.87272e-06 DD step 48129999 vol min/aver 0.337 load imb.: force 11.1% pme mesh/force 1.102 Step Time 48130000 96260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39413e+03 2.43223e+04 1.80876e+04 1.82738e+02 3.40637e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61097e+04 -1.62044e+03 -2.59895e+05 5.76364e+02 -1.44436e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57432e+04 -8.86926e+04 1.74426e+06 2.98370e+02 2.06292e+01 Constr. rmsd 3.06010e-06 DD step 48130999 vol min/aver 0.333 load imb.: force 11.8% pme mesh/force 1.069 Step Time 48131000 96262.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38974e+03 2.39952e+04 1.78322e+04 2.03843e+02 3.47966e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63135e+04 -1.98832e+03 -2.59958e+05 6.09130e+02 -1.45123e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57828e+04 -8.93398e+04 1.74425e+06 2.98582e+02 2.30619e+02 Constr. rmsd 3.03077e-06 DD step 48131999 vol min/aver 0.323 load imb.: force 10.3% pme mesh/force 1.085 Step Time 48132000 96264.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.76953e+03 2.45097e+04 1.79024e+04 1.73425e+02 3.37338e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62822e+04 -2.11064e+03 -2.59002e+05 5.66476e+02 -1.43535e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55224e+04 -8.80125e+04 1.74431e+06 2.97188e+02 -1.70495e+02 Constr. rmsd 3.11924e-06 DD step 48132999 vol min/aver 0.326 load imb.: force 11.7% pme mesh/force 1.088 Step Time 48133000 96266.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38739e+03 2.43038e+04 1.80717e+04 1.95142e+02 3.38282e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62472e+04 -2.52408e+03 -2.59256e+05 5.92071e+02 -1.44600e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48312e+04 -8.97685e+04 1.74430e+06 2.93488e+02 -4.12860e+02 Constr. rmsd 2.97031e-06 DD step 48133999 vol min/aver 0.333 load imb.: force 9.0% pme mesh/force 1.115 Step Time 48134000 96268.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44662e+03 2.41719e+04 1.78954e+04 1.86798e+02 3.49656e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61455e+04 -1.76801e+03 -2.59709e+05 6.75926e+02 -1.44458e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55162e+04 -8.89423e+04 1.74436e+06 2.97154e+02 3.80285e+02 Constr. rmsd 3.02739e-06 DD step 48134999 vol min/aver 0.340 load imb.: force 8.0% pme mesh/force 1.083 Step Time 48135000 96270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43283e+03 2.43496e+04 1.79131e+04 1.64103e+02 3.48153e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63409e+04 -2.29545e+03 -2.59320e+05 6.28521e+02 -1.44305e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58181e+04 -8.84867e+04 1.74446e+06 2.98770e+02 6.48046e+01 Constr. rmsd 2.86569e-06 DD step 48135999 vol min/aver 0.356 load imb.: force 10.2% pme mesh/force 1.069 Step Time 48136000 96272.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47737e+03 2.43589e+04 1.79113e+04 1.83253e+02 3.31904e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60776e+04 -2.61285e+03 -2.58241e+05 6.01186e+02 -1.43926e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59518e+04 -8.79739e+04 1.74442e+06 2.99486e+02 -1.89297e+02 Constr. rmsd 3.05187e-06 DD step 48136999 vol min/aver 0.349 load imb.: force 12.0% pme mesh/force 1.068 Step Time 48137000 96274.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63126e+03 2.42210e+04 1.78293e+04 1.99612e+02 3.36531e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61457e+04 -1.86655e+03 -2.59341e+05 6.09397e+02 -1.44206e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49226e+04 -8.92837e+04 1.74459e+06 2.93977e+02 -4.58425e+01 Constr. rmsd 2.96716e-06 DD step 48137999 vol min/aver 0.349 load imb.: force 13.7% pme mesh/force 1.039 Step Time 48138000 96276.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50009e+03 2.39519e+04 1.79241e+04 1.89058e+02 3.46225e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64925e+04 -2.96303e+03 -2.58528e+05 6.05788e+02 -1.44365e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56589e+04 -8.87062e+04 1.74447e+06 2.97919e+02 -5.17866e+01 Constr. rmsd 3.00587e-06 DD step 48138999 vol min/aver 0.343 load imb.: force 8.0% pme mesh/force 1.085 Step Time 48139000 96278.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38807e+03 2.38594e+04 1.79106e+04 2.24701e+02 3.53401e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64741e+04 -1.57476e+03 -2.60093e+05 6.14594e+02 -1.44663e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55001e+04 -8.91625e+04 1.74468e+06 2.97068e+02 2.64215e+02 Constr. rmsd 3.16065e-06 DD step 48139999 vol min/aver 0.322 load imb.: force 10.7% pme mesh/force 1.056 Step Time 48140000 96280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49760e+03 2.42632e+04 1.77271e+04 2.24419e+02 3.43203e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62720e+04 -2.00613e+03 -2.59791e+05 6.09020e+02 -1.44772e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47950e+04 -8.99765e+04 1.74454e+06 2.93294e+02 2.93096e+02 Constr. rmsd 3.09230e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 48140999 vol min/aver 0.326! load imb.: force 10.9% pme mesh/force 1.082 Step Time 48141000 96282.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46745e+03 2.45164e+04 1.79544e+04 2.25410e+02 3.41712e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62485e+04 -2.86267e+03 -2.58648e+05 5.95210e+02 -1.44086e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53525e+04 -8.87335e+04 1.74474e+06 2.96278e+02 3.60920e+02 Constr. rmsd 3.02489e-06 DD step 48141999 vol min/aver 0.339 load imb.: force 11.0% pme mesh/force 1.041 Step Time 48142000 96284.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47812e+03 2.41124e+04 1.79886e+04 2.49406e+02 3.43271e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64258e+04 -1.96345e+03 -2.60152e+05 6.08238e+02 -1.44820e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53555e+04 -8.94645e+04 1.74481e+06 2.96295e+02 1.73240e+02 Constr. rmsd 3.13189e-06 DD step 48142999 vol min/aver 0.344 load imb.: force 11.3% pme mesh/force 1.079 Step Time 48143000 96286.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47355e+03 2.42285e+04 1.77784e+04 1.65989e+02 3.39837e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64884e+04 -2.09913e+03 -2.59700e+05 5.84520e+02 -1.44682e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46497e+04 -9.00319e+04 1.74481e+06 2.92516e+02 5.83976e+01 Constr. rmsd 2.94600e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48143999 vol min/aver 0.346! load imb.: force 10.3% pme mesh/force 1.091 Step Time 48144000 96288.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42774e+03 2.41805e+04 1.79359e+04 2.13409e+02 3.41508e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63448e+04 -2.72391e+03 -2.59313e+05 6.27526e+02 -1.44892e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50228e+04 -8.98695e+04 1.74477e+06 2.94514e+02 -1.22114e+02 Constr. rmsd 2.91835e-06 DD step 48144999 vol min/aver 0.328 load imb.: force 11.3% pme mesh/force 1.057 Step Time 48145000 96290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58221e+03 2.40711e+04 1.78088e+04 1.79337e+02 3.43426e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63316e+04 -2.80754e+03 -2.58715e+05 6.47978e+02 -1.44467e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47624e+04 -8.97046e+04 1.74484e+06 2.93120e+02 -6.80856e+01 Constr. rmsd 3.00070e-06 DD step 48145999 vol min/aver 0.360 load imb.: force 10.2% pme mesh/force 1.057 Step Time 48146000 96292.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54131e+03 2.43717e+04 1.77935e+04 1.82674e+02 3.44649e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60785e+04 -2.52407e+03 -2.58706e+05 6.06960e+02 -1.44209e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57749e+04 -8.84341e+04 1.74484e+06 2.98539e+02 1.34858e+02 Constr. rmsd 3.01293e-06 DD step 48146999 vol min/aver 0.338 load imb.: force 9.6% pme mesh/force 1.083 Step Time 48147000 96294.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60114e+03 2.41369e+04 1.79147e+04 2.25135e+02 3.53124e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62105e+04 -1.44228e+03 -2.59980e+05 6.09335e+02 -1.44194e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56437e+04 -8.85500e+04 1.74491e+06 2.97837e+02 4.57288e+02 Constr. rmsd 3.11190e-06 DD step 48147999 vol min/aver 0.339 load imb.: force 9.2% pme mesh/force 1.098 Step Time 48148000 96296.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68251e+03 2.43738e+04 1.79932e+04 1.65981e+02 3.42483e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60745e+04 -2.71512e+03 -2.58380e+05 5.91233e+02 -1.43789e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52019e+04 -8.85870e+04 1.74509e+06 2.95472e+02 2.79133e+02 Constr. rmsd 2.99252e-06 DD step 48148999 vol min/aver 0.333 load imb.: force 12.2% pme mesh/force 1.089 Step Time 48149000 96298.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34178e+03 2.40692e+04 1.78995e+04 2.03201e+02 3.59121e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61281e+04 -2.14708e+03 -2.59485e+05 6.10451e+02 -1.44789e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55026e+04 -8.92859e+04 1.74498e+06 2.97082e+02 4.75475e+02 Constr. rmsd 3.00281e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48149999 vol min/aver 0.350! load imb.: force 8.3% pme mesh/force 1.105 Step Time 48150000 96300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34434e+03 2.41637e+04 1.78539e+04 1.63196e+02 3.50769e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64407e+04 -2.34015e+03 -2.59158e+05 6.19821e+02 -1.44405e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48967e+04 -8.95081e+04 1.74505e+06 2.93839e+02 1.99248e+02 Constr. rmsd 3.04603e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48150999 vol min/aver 0.338! load imb.: force 11.2% pme mesh/force 1.098 Step Time 48151000 96302.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30342e+03 2.40328e+04 1.79972e+04 2.37000e+02 3.45936e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60903e+04 -2.39033e+03 -2.59736e+05 6.26840e+02 -1.45379e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44985e+04 -9.08809e+04 1.74508e+06 2.91707e+02 4.34921e+02 Constr. rmsd 2.86061e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48151999 vol min/aver 0.334! load imb.: force 12.1% pme mesh/force 1.068 Step Time 48152000 96304.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55183e+03 2.42759e+04 1.79258e+04 2.11606e+02 3.34848e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63491e+04 -2.15265e+03 -2.60175e+05 6.26733e+02 -1.45038e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47259e+04 -9.03118e+04 1.74532e+06 2.92925e+02 -1.54214e+02 Constr. rmsd 2.90461e-06 DD step 48152999 vol min/aver 0.334 load imb.: force 10.4% pme mesh/force 1.088 Step Time 48153000 96306.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33838e+03 2.44585e+04 1.80281e+04 2.06397e+02 3.39687e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61436e+04 -2.05582e+03 -2.59929e+05 6.10750e+02 -1.44802e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57640e+04 -8.90379e+04 1.74516e+06 2.98481e+02 5.17505e+02 Constr. rmsd 3.05808e-06 DD step 48153999 vol min/aver 0.348 load imb.: force 11.2% pme mesh/force 1.062 Step Time 48154000 96308.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35435e+03 2.41442e+04 1.79393e+04 2.03663e+02 3.50967e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60546e+04 -2.12420e+03 -2.59432e+05 6.26102e+02 -1.44725e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53083e+04 -8.94164e+04 1.74532e+06 2.96042e+02 2.83687e+02 Constr. rmsd 2.96363e-06 DD step 48154999 vol min/aver 0.350 load imb.: force 11.0% pme mesh/force 1.072 Step Time 48155000 96310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63213e+03 2.44381e+04 1.79372e+04 1.61368e+02 3.43780e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59576e+04 -2.29925e+03 -2.58947e+05 5.90073e+02 -1.44092e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47239e+04 -8.93685e+04 1.74539e+06 2.92914e+02 -1.93237e+02 Constr. rmsd 2.93934e-06 DD step 48155999 vol min/aver 0.330 load imb.: force 9.6% pme mesh/force 1.087 Step Time 48156000 96312.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66829e+03 2.44953e+04 1.80610e+04 1.75168e+02 3.43140e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59614e+04 -2.37496e+03 -2.58888e+05 5.95791e+02 -1.43875e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56713e+04 -8.82037e+04 1.74542e+06 2.97985e+02 -2.53899e+02 Constr. rmsd 3.10930e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48156999 vol min/aver 0.320! load imb.: force 10.7% pme mesh/force 1.076 Step Time 48157000 96314.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43898e+03 2.46976e+04 1.78453e+04 1.72735e+02 3.44633e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60663e+04 -1.62404e+03 -2.59452e+05 6.31702e+02 -1.43777e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57901e+04 -8.79871e+04 1.74536e+06 2.98620e+02 2.67404e+02 Constr. rmsd 3.14318e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48157999 vol min/aver 0.328! load imb.: force 12.1% pme mesh/force 1.092 Step Time 48158000 96316.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55097e+03 2.46495e+04 1.78646e+04 1.86674e+02 3.44690e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60653e+04 -2.49250e+03 -2.58608e+05 6.02803e+02 -1.43733e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48019e+04 -8.89313e+04 1.74543e+06 2.93331e+02 -1.85516e+02 Constr. rmsd 2.84105e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48158999 vol min/aver 0.321! load imb.: force 13.0% pme mesh/force 1.069 Step Time 48159000 96318.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56409e+03 2.42943e+04 1.77706e+04 1.91884e+02 3.46338e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60289e+04 -2.84751e+03 -2.59018e+05 6.30177e+02 -1.44922e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52895e+04 -8.96326e+04 1.74538e+06 2.95941e+02 -1.21004e+02 Constr. rmsd 2.95965e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48159999 vol min/aver 0.315! load imb.: force 9.9% pme mesh/force 1.085 Step Time 48160000 96320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64823e+03 2.42503e+04 1.78159e+04 2.04699e+02 3.45877e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59097e+04 -2.02096e+03 -2.59768e+05 5.65816e+02 -1.44935e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49450e+04 -8.99902e+04 1.74538e+06 2.94097e+02 1.65901e+02 Constr. rmsd 2.85118e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48160999 vol min/aver 0.318! load imb.: force 11.1% pme mesh/force 1.053 Step Time 48161000 96322.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61360e+03 2.42760e+04 1.80007e+04 1.72288e+02 3.47158e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58838e+04 -2.23982e+03 -2.58413e+05 6.11856e+02 -1.43623e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57997e+04 -8.78229e+04 1.74555e+06 2.98672e+02 4.70509e+02 Constr. rmsd 3.20110e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48161999 vol min/aver 0.299! load imb.: force 9.2% pme mesh/force 1.104 Step Time 48162000 96324.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40894e+03 2.45182e+04 1.79791e+04 1.86081e+02 3.35894e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59917e+04 -2.62005e+03 -2.58406e+05 5.94434e+02 -1.43989e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54045e+04 -8.85842e+04 1.74542e+06 2.96557e+02 -1.34467e+02 Constr. rmsd 3.02722e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48162999 vol min/aver 0.304! load imb.: force 8.8% pme mesh/force 1.111 Step Time 48163000 96326.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56629e+03 2.44650e+04 1.77634e+04 1.54772e+02 3.38867e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58080e+04 -2.86495e+03 -2.57229e+05 6.48791e+02 -1.43299e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53733e+04 -8.79258e+04 1.74538e+06 2.96390e+02 -5.99524e+01 Constr. rmsd 2.96948e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48163999 vol min/aver 0.324! load imb.: force 8.7% pme mesh/force 1.089 Step Time 48164000 96328.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63872e+03 2.44095e+04 1.78284e+04 1.80610e+02 3.36098e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60304e+04 -3.27861e+03 -2.58218e+05 5.84087e+02 -1.44464e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53411e+04 -8.91224e+04 1.74557e+06 2.96217e+02 -6.18767e+02 Constr. rmsd 2.95259e-06 DD step 48164999 vol min/aver 0.313 load imb.: force 12.1% pme mesh/force 1.067 Step Time 48165000 96330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35946e+03 2.41741e+04 1.78659e+04 1.77986e+02 3.56760e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57370e+04 -2.01006e+03 -2.59323e+05 6.31534e+02 -1.44819e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54407e+04 -8.93787e+04 1.74571e+06 2.96750e+02 2.32375e+02 Constr. rmsd 2.98811e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48165999 vol min/aver 0.310! load imb.: force 12.5% pme mesh/force 1.083 Step Time 48166000 96332.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43374e+03 2.45568e+04 1.79962e+04 1.83519e+02 3.42018e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58263e+04 -2.45400e+03 -2.58934e+05 6.16763e+02 -1.44355e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50423e+04 -8.93126e+04 1.74573e+06 2.94618e+02 2.10037e+02 Constr. rmsd 2.83790e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48166999 vol min/aver 0.333! load imb.: force 8.7% pme mesh/force 1.098 Step Time 48167000 96334.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31063e+03 2.43636e+04 1.77424e+04 2.06173e+02 3.36552e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57043e+04 -2.90595e+03 -2.58470e+05 6.03867e+02 -1.45080e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48071e+04 -9.02727e+04 1.74567e+06 2.93359e+02 -1.62359e+02 Constr. rmsd 2.80069e-06 DD step 48167999 vol min/aver 0.333 load imb.: force 11.4% pme mesh/force 1.055 Step Time 48168000 96336.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41362e+03 2.41738e+04 1.77779e+04 1.81071e+02 3.38142e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60048e+04 -1.68084e+03 -2.59713e+05 5.85408e+02 -1.44876e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55947e+04 -8.92812e+04 1.74569e+06 2.97575e+02 3.27695e+02 Constr. rmsd 2.98537e-06 DD step 48168999 vol min/aver 0.330 load imb.: force 9.3% pme mesh/force 1.090 Step Time 48169000 96338.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41446e+03 2.43006e+04 1.77729e+04 1.95236e+02 3.44144e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59241e+04 -1.82529e+03 -2.59834e+05 5.71130e+02 -1.45040e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46029e+04 -9.04368e+04 1.74578e+06 2.92266e+02 1.64341e+02 Constr. rmsd 2.94550e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48169999 vol min/aver 0.321! load imb.: force 12.0% pme mesh/force 1.095 Step Time 48170000 96340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49457e+03 2.42246e+04 1.78158e+04 1.92069e+02 3.38051e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58820e+04 -2.19412e+03 -2.59405e+05 6.12050e+02 -1.44998e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62936e+04 -8.87041e+04 1.74584e+06 3.01316e+02 4.18640e+02 Constr. rmsd 3.04956e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48170999 vol min/aver 0.310! load imb.: force 9.5% pme mesh/force 1.097 Step Time 48171000 96342.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38092e+03 2.45838e+04 1.78379e+04 1.69237e+02 3.37919e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60450e+04 -2.39842e+03 -2.59178e+05 5.91870e+02 -1.44588e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50472e+04 -8.95411e+04 1.74588e+06 2.94644e+02 2.44214e+02 Constr. rmsd 2.99847e-06 DD step 48171999 vol min/aver 0.321 load imb.: force 11.7% pme mesh/force 1.079 Step Time 48172000 96344.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64318e+03 2.40194e+04 1.77443e+04 1.45329e+02 3.39547e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58554e+04 -2.22606e+03 -2.59108e+05 6.24041e+02 -1.44907e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55998e+04 -8.93072e+04 1.74577e+06 2.97602e+02 -3.54344e+02 Constr. rmsd 3.10786e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48172999 vol min/aver 0.308! load imb.: force 10.9% pme mesh/force 1.052 Step Time 48173000 96346.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56315e+03 2.41536e+04 1.78661e+04 1.82090e+02 3.36171e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56659e+04 -2.55083e+03 -2.58353e+05 5.77990e+02 -1.44534e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49634e+04 -8.95703e+04 1.74593e+06 2.94196e+02 -1.06167e+02 Constr. rmsd 3.10013e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48173999 vol min/aver 0.322! load imb.: force 12.7% pme mesh/force 1.053 Step Time 48174000 96348.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42931e+03 2.46961e+04 1.77542e+04 1.87479e+02 3.32624e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59552e+04 -2.23473e+03 -2.58793e+05 5.69396e+02 -1.44110e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57844e+04 -8.83252e+04 1.74596e+06 2.98590e+02 -4.81667e+02 Constr. rmsd 3.10407e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48174999 vol min/aver 0.335! load imb.: force 13.4% pme mesh/force 1.080 Step Time 48175000 96350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43991e+03 2.41251e+04 1.78888e+04 1.61616e+02 3.43683e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57349e+04 -2.62163e+03 -2.58543e+05 5.85414e+02 -1.44792e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58179e+04 -8.89743e+04 1.74595e+06 2.98769e+02 -1.72461e+02 Constr. rmsd 3.02712e-06 DD step 48175999 vol min/aver 0.322 load imb.: force 13.1% pme mesh/force 1.084 Step Time 48176000 96352.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48294e+03 2.42298e+04 1.77883e+04 1.97774e+02 3.36261e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59671e+04 -2.15919e+03 -2.59424e+05 6.10149e+02 -1.44944e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49162e+04 -9.00281e+04 1.74595e+06 2.93943e+02 1.59714e+02 Constr. rmsd 3.06098e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 48176999 vol min/aver 0.305! load imb.: force 10.4% pme mesh/force 1.040 Step Time 48177000 96354.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24667e+03 2.42085e+04 1.77514e+04 1.90130e+02 3.36681e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60329e+04 -2.39060e+03 -2.58655e+05 5.88310e+02 -1.44661e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43805e+04 -9.02802e+04 1.74586e+06 2.91075e+02 -3.03730e+01 Constr. rmsd 2.96183e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48177999 vol min/aver 0.327! load imb.: force 11.4% pme mesh/force 1.082 Step Time 48178000 96356.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32673e+03 2.43561e+04 1.78527e+04 1.60373e+02 3.43767e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58281e+04 -2.58309e+03 -2.58856e+05 6.06568e+02 -1.44871e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52656e+04 -8.96051e+04 1.74588e+06 2.95813e+02 -3.05336e+02 Constr. rmsd 3.00285e-06 DD step 48178999 vol min/aver 0.326 load imb.: force 10.4% pme mesh/force 1.061 Step Time 48179000 96358.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46743e+03 2.38409e+04 1.79371e+04 1.88445e+02 3.46468e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59445e+04 -2.02480e+03 -2.59221e+05 6.19614e+02 -1.44784e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56871e+04 -8.90965e+04 1.74596e+06 2.98069e+02 2.14654e+02 Constr. rmsd 2.91224e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 48179999 vol min/aver 0.340! load imb.: force 12.1% pme mesh/force 1.099 Step Time 48180000 96360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62017e+03 2.41165e+04 1.78036e+04 1.59290e+02 3.39927e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59615e+04 -2.48322e+03 -2.58790e+05 5.63000e+02 -1.44650e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53584e+04 -8.92919e+04 1.74607e+06 2.96310e+02 3.87943e+02 Constr. rmsd 2.97495e-06 DD step 48180999 vol min/aver 0.350 load imb.: force 8.2% pme mesh/force 1.084 Step Time 48181000 96362.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45856e+03 2.42190e+04 1.78745e+04 1.38436e+02 3.39181e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59817e+04 -2.11848e+03 -2.59334e+05 5.96344e+02 -1.44792e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42494e+04 -9.05424e+04 1.74613e+06 2.90374e+02 -3.14534e+02 Constr. rmsd 2.96635e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48181999 vol min/aver 0.314! load imb.: force 18.7% pme mesh/force 1.016 Step Time 48182000 96364.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62038e+03 2.40814e+04 1.78593e+04 2.18543e+02 3.37918e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59581e+04 -2.52742e+03 -2.58847e+05 5.92562e+02 -1.44665e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51301e+04 -8.95349e+04 1.74612e+06 2.95088e+02 -4.12091e+02 Constr. rmsd 2.95307e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48182999 vol min/aver 0.310! load imb.: force 9.4% pme mesh/force 1.086 Step Time 48183000 96366.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47576e+03 2.38915e+04 1.80527e+04 2.03572e+02 3.51537e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57940e+04 -2.57226e+03 -2.58902e+05 5.81325e+02 -1.44960e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56121e+04 -8.93482e+04 1.74622e+06 2.97668e+02 1.19398e+02 Constr. rmsd 2.94639e-06 DD step 48183999 vol min/aver 0.328 load imb.: force 8.9% pme mesh/force 1.083 Step Time 48184000 96368.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40526e+03 2.43004e+04 1.77921e+04 1.91406e+02 3.44484e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61622e+04 -2.41429e+03 -2.59130e+05 6.06678e+02 -1.44641e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52373e+04 -8.94040e+04 1.74624e+06 2.95662e+02 1.91629e+02 Constr. rmsd 3.10056e-06 DD step 48184999 vol min/aver 0.320 load imb.: force 13.6% pme mesh/force 1.064 Step Time 48185000 96370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50706e+03 2.45612e+04 1.79559e+04 1.67018e+02 3.47210e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60454e+04 -2.16206e+03 -2.59110e+05 5.99961e+02 -1.43963e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55176e+04 -8.84453e+04 1.74628e+06 2.97162e+02 2.94884e+02 Constr. rmsd 2.96627e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 48185999 vol min/aver 0.304! load imb.: force 11.5% pme mesh/force 1.073 Step Time 48186000 96372.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71393e+03 2.44983e+04 1.79110e+04 1.68610e+02 3.39778e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58655e+04 -2.97961e+03 -2.58057e+05 6.07477e+02 -1.43874e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59991e+04 -8.78751e+04 1.74631e+06 2.99740e+02 -2.78452e+02 Constr. rmsd 2.99255e-06 DD step 48186999 vol min/aver 0.303 load imb.: force 11.4% pme mesh/force 1.079 Step Time 48187000 96374.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45975e+03 2.44801e+04 1.77821e+04 1.47240e+02 3.42794e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58057e+04 -3.20112e+03 -2.58064e+05 6.18909e+02 -1.44544e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53975e+04 -8.91463e+04 1.74634e+06 2.96519e+02 1.37647e+02 Constr. rmsd 3.00229e-06 DD step 48187999 vol min/aver 0.311 load imb.: force 12.4% pme mesh/force 1.054 Step Time 48188000 96376.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69637e+03 2.45333e+04 1.79718e+04 1.79458e+02 3.40648e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56919e+04 -1.73630e+03 -2.59370e+05 6.29264e+02 -1.43998e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56498e+04 -8.83478e+04 1.74641e+06 2.97870e+02 3.94643e+02 Constr. rmsd 3.13926e-06 DD step 48188999 vol min/aver 0.319 load imb.: force 11.6% pme mesh/force 1.089 Step Time 48189000 96378.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28435e+03 2.42922e+04 1.80501e+04 1.97124e+02 3.37910e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59854e+04 -2.21919e+03 -2.58908e+05 6.00288e+02 -1.44339e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50677e+04 -8.92710e+04 1.74636e+06 2.94754e+02 4.45727e+01 Constr. rmsd 3.12698e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48189999 vol min/aver 0.323! load imb.: force 9.0% pme mesh/force 1.059 Step Time 48190000 96380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48782e+03 2.41076e+04 1.78087e+04 1.91078e+02 3.45031e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59396e+04 -2.97945e+03 -2.58493e+05 6.04372e+02 -1.44883e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52034e+04 -8.96794e+04 1.74652e+06 2.95480e+02 2.77108e+01 Constr. rmsd 3.07044e-06 DD step 48190999 vol min/aver 0.315 load imb.: force 11.6% pme mesh/force 1.080 Step Time 48191000 96382.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59040e+03 2.41562e+04 1.79017e+04 1.98211e+02 3.55861e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56315e+04 -2.26873e+03 -2.58895e+05 6.08207e+02 -1.44519e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50769e+04 -8.94424e+04 1.74647e+06 2.94803e+02 1.02492e+02 Constr. rmsd 3.03828e-06 DD step 48191999 vol min/aver 0.339 load imb.: force 10.2% pme mesh/force 1.120 Step Time 48192000 96384.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58374e+03 2.40618e+04 1.79225e+04 2.14387e+02 3.46633e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61785e+04 -1.84729e+03 -2.59728e+05 5.47813e+02 -1.44601e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50348e+04 -8.95659e+04 1.74664e+06 2.94578e+02 2.74096e+02 Constr. rmsd 3.12999e-06 DD step 48192999 vol min/aver 0.345 load imb.: force 9.8% pme mesh/force 1.068 Step Time 48193000 96386.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48234e+03 2.41200e+04 1.80282e+04 1.76605e+02 3.53767e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62759e+04 -2.33282e+03 -2.59180e+05 5.90909e+02 -1.44302e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54826e+04 -8.88191e+04 1.74667e+06 2.96975e+02 1.55477e+02 Constr. rmsd 3.08522e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 48193999 vol min/aver 0.350! load imb.: force 10.9% pme mesh/force 1.092 Step Time 48194000 96388.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52562e+03 2.46351e+04 1.78771e+04 1.51976e+02 3.48436e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61552e+04 -2.59329e+03 -2.59457e+05 6.01169e+02 -1.44620e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63191e+04 -8.83008e+04 1.74673e+06 3.01452e+02 2.01134e+02 Constr. rmsd 3.00301e-06 DD step 48194999 vol min/aver 0.354 load imb.: force 9.7% pme mesh/force 1.126 Step Time 48195000 96390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53245e+03 2.41061e+04 1.78551e+04 2.06329e+02 3.45297e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60230e+04 -2.81446e+03 -2.58236e+05 6.16707e+02 -1.44258e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57904e+04 -8.84677e+04 1.74668e+06 2.98622e+02 1.06909e+02 Constr. rmsd 3.17505e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48195999 vol min/aver 0.343! load imb.: force 11.0% pme mesh/force 1.071 Step Time 48196000 96392.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45154e+03 2.42412e+04 1.79590e+04 1.97795e+02 3.59364e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61826e+04 -2.28331e+03 -2.59069e+05 6.15637e+02 -1.44111e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54387e+04 -8.86726e+04 1.74663e+06 2.96740e+02 1.66302e+02 Constr. rmsd 3.02994e-06 DD step 48196999 vol min/aver 0.329 load imb.: force 10.6% pme mesh/force 1.083 Step Time 48197000 96394.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49765e+03 2.37860e+04 1.80727e+04 1.83541e+02 3.43024e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58685e+04 -2.90572e+03 -2.58633e+05 6.08413e+02 -1.45091e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50522e+04 -9.00392e+04 1.74665e+06 2.94671e+02 -4.98361e+02 Constr. rmsd 2.95096e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 48197999 vol min/aver 0.330! load imb.: force 8.4% pme mesh/force 1.095 Step Time 48198000 96396.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50776e+03 2.41393e+04 1.80042e+04 1.87731e+02 3.50304e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61826e+04 -3.02709e+03 -2.58760e+05 5.82718e+02 -1.44680e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50354e+04 -8.96446e+04 1.74681e+06 2.94581e+02 -4.94812e+02 Constr. rmsd 2.94515e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 48198999 vol min/aver 0.314! load imb.: force 11.8% pme mesh/force 1.088 Step Time 48199000 96398.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47759e+03 2.36814e+04 1.79617e+04 1.96901e+02 3.38973e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59543e+04 -2.64666e+03 -2.59301e+05 5.95109e+02 -1.45690e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58576e+04 -8.98329e+04 1.74689e+06 2.98982e+02 8.01824e+01 Constr. rmsd 2.95447e-06 DD step 48199999 vol min/aver 0.318 load imb.: force 8.6% pme mesh/force 1.081 Step Time 48200000 96400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54582e+03 2.43061e+04 1.77531e+04 1.76955e+02 3.39172e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61666e+04 -2.42117e+03 -2.59174e+05 5.85227e+02 -1.44670e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51008e+04 -8.95691e+04 1.74681e+06 2.94931e+02 -8.51320e+01 Constr. rmsd 3.03380e-06 DD step 48200999 vol min/aver 0.312 load imb.: force 8.8% pme mesh/force 1.103 Step Time 48201000 96402.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36210e+03 2.43924e+04 1.78433e+04 1.51343e+02 3.37232e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62607e+04 -1.59614e+03 -2.60231e+05 6.25647e+02 -1.44819e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48348e+04 -8.99842e+04 1.74696e+06 2.93508e+02 3.33741e+02 Constr. rmsd 2.91565e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48201999 vol min/aver 0.310! load imb.: force 13.5% pme mesh/force 1.090 Step Time 48202000 96404.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41926e+03 2.44941e+04 1.79368e+04 1.90735e+02 3.54074e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59792e+04 -2.83021e+03 -2.58918e+05 6.28363e+02 -1.44559e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59572e+04 -8.86022e+04 1.74695e+06 2.99515e+02 -2.54136e+02 Constr. rmsd 3.13937e-06 DD step 48202999 vol min/aver 0.309 load imb.: force 10.6% pme mesh/force 1.072 Step Time 48203000 96406.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47560e+03 2.41316e+04 1.79193e+04 1.95996e+02 3.27775e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59469e+04 -2.19271e+03 -2.59023e+05 6.02239e+02 -1.44667e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52643e+04 -8.94024e+04 1.74690e+06 2.95806e+02 -2.60049e+02 Constr. rmsd 3.15463e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48203999 vol min/aver 0.320! load imb.: force 10.7% pme mesh/force 1.085 Step Time 48204000 96408.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49182e+03 2.46630e+04 1.80091e+04 1.69975e+02 3.41290e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61703e+04 -2.77380e+03 -2.58394e+05 6.19574e+02 -1.43631e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54588e+04 -8.81724e+04 1.74713e+06 2.96847e+02 -2.13697e+02 Constr. rmsd 2.95373e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48204999 vol min/aver 0.311! load imb.: force 10.0% pme mesh/force 1.095 Step Time 48205000 96410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56742e+03 2.40406e+04 1.78269e+04 1.87081e+02 3.42527e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60898e+04 -2.89030e+03 -2.58359e+05 6.01920e+02 -1.44510e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45271e+04 -8.99833e+04 1.74720e+06 2.91860e+02 -3.66019e+02 Constr. rmsd 3.00460e-06 DD step 48205999 vol min/aver 0.320 load imb.: force 9.7% pme mesh/force 1.133 Step Time 48206000 96412.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59709e+03 2.37773e+04 1.80165e+04 2.21765e+02 3.46311e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61638e+04 -1.88446e+03 -2.59300e+05 5.89604e+02 -1.44355e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54727e+04 -8.88822e+04 1.74713e+06 2.96922e+02 2.55364e+02 Constr. rmsd 2.98479e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 48206999 vol min/aver 0.315! load imb.: force 13.4% pme mesh/force 1.076 Step Time 48207000 96414.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41689e+03 2.45334e+04 1.79155e+04 1.24067e+02 3.40151e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62504e+04 -2.36887e+03 -2.58607e+05 6.01272e+02 -1.43733e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51050e+04 -8.86277e+04 1.74708e+06 2.94953e+02 3.02219e+02 Constr. rmsd 3.00159e-06 DD step 48207999 vol min/aver 0.359 load imb.: force 11.3% pme mesh/force 1.124 Step Time 48208000 96416.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58928e+03 2.40012e+04 1.78230e+04 2.17826e+02 3.36404e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61989e+04 -1.79180e+03 -2.59490e+05 6.61932e+02 -1.44426e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53397e+04 -8.90859e+04 1.74731e+06 2.96210e+02 7.23299e+02 Constr. rmsd 3.04405e-06 DD step 48208999 vol min/aver 0.327 load imb.: force 11.0% pme mesh/force 1.083 Step Time 48209000 96418.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66512e+03 2.46380e+04 1.79314e+04 2.15877e+02 3.35343e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60274e+04 -1.74942e+03 -2.58978e+05 6.37966e+02 -1.43258e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48585e+04 -8.83994e+04 1.74726e+06 2.93634e+02 4.01813e+01 Constr. rmsd 2.92114e-06 DD step 48209999 vol min/aver 0.356 load imb.: force 8.3% pme mesh/force 1.097 Step Time 48210000 96420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47327e+03 2.47958e+04 1.78057e+04 2.35615e+02 3.39307e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62287e+04 -2.29556e+03 -2.59384e+05 6.45366e+02 -1.44102e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59561e+04 -8.81456e+04 1.74738e+06 2.99509e+02 3.71789e+01 Constr. rmsd 2.92842e-06 DD step 48210999 vol min/aver 0.335 load imb.: force 10.1% pme mesh/force 1.089 Step Time 48211000 96422.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43632e+03 2.43588e+04 1.79739e+04 1.79941e+02 3.39001e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62720e+04 -2.26474e+03 -2.59277e+05 6.32187e+02 -1.44299e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56059e+04 -8.86929e+04 1.74746e+06 2.97635e+02 -2.91697e+01 Constr. rmsd 2.96580e-06 DD step 48211999 vol min/aver 0.329 load imb.: force 12.1% pme mesh/force 1.082 Step Time 48212000 96424.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57292e+03 2.43887e+04 1.78154e+04 2.01801e+02 3.42681e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62966e+04 -2.69954e+03 -2.59184e+05 6.29963e+02 -1.44551e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47469e+04 -8.98043e+04 1.74740e+06 2.93037e+02 -1.09877e+02 Constr. rmsd 2.96552e-06 DD step 48212999 vol min/aver 0.323 load imb.: force 10.6% pme mesh/force 1.097 Step Time 48213000 96426.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39700e+03 2.43650e+04 1.80874e+04 1.31210e+02 3.43151e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60465e+04 -2.68205e+03 -2.59078e+05 6.03980e+02 -1.44698e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53005e+04 -8.93971e+04 1.74755e+06 2.96000e+02 5.13198e+01 Constr. rmsd 3.13908e-06 DD step 48213999 vol min/aver 0.326 load imb.: force 11.5% pme mesh/force 1.084 Step Time 48214000 96428.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37509e+03 2.42126e+04 1.79895e+04 1.77650e+02 3.44174e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60718e+04 -2.74348e+03 -2.58821e+05 5.81687e+02 -1.44714e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49123e+04 -8.98021e+04 1.74759e+06 2.93922e+02 -2.85129e+02 Constr. rmsd 2.99954e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 48214999 vol min/aver 0.320! load imb.: force 10.1% pme mesh/force 1.058 Step Time 48215000 96430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34051e+03 2.43479e+04 1.79136e+04 2.44435e+02 3.53321e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62023e+04 -2.63459e+03 -2.58518e+05 6.59991e+02 -1.43910e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51235e+04 -8.87868e+04 1.74764e+06 2.95053e+02 1.30633e+02 Constr. rmsd 3.10899e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48215999 vol min/aver 0.320! load imb.: force 12.8% pme mesh/force 1.133 Step Time 48216000 96432.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54763e+03 2.43876e+04 1.80335e+04 1.75009e+02 3.38056e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62433e+04 -2.62013e+03 -2.59048e+05 6.32151e+02 -1.44268e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54881e+04 -8.87801e+04 1.74775e+06 2.97004e+02 3.79604e+02 Constr. rmsd 2.95097e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48216999 vol min/aver 0.333! load imb.: force 10.4% pme mesh/force 1.103 Step Time 48217000 96434.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49045e+03 2.42976e+04 1.79612e+04 2.33336e+02 3.43530e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61303e+04 -2.07072e+03 -2.59660e+05 6.66093e+02 -1.44516e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48617e+04 -8.96544e+04 1.74775e+06 2.93652e+02 1.54595e+02 Constr. rmsd 2.99023e-06 DD step 48217999 vol min/aver 0.318 load imb.: force 7.0% pme mesh/force 1.136 Step Time 48218000 96436.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47775e+03 2.47093e+04 1.80088e+04 1.62667e+02 3.45787e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62155e+04 -2.44639e+03 -2.58405e+05 5.98531e+02 -1.43221e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57937e+04 -8.74270e+04 1.74768e+06 2.98640e+02 4.00875e+02 Constr. rmsd 3.02647e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48218999 vol min/aver 0.317! load imb.: force 15.4% pme mesh/force 1.087 Step Time 48219000 96438.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59464e+03 2.46347e+04 1.79631e+04 1.75475e+02 3.31041e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59940e+04 -2.68514e+03 -2.58090e+05 6.10589e+02 -1.43493e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53048e+04 -8.81879e+04 1.74760e+06 2.96023e+02 -5.10016e+02 Constr. rmsd 2.99732e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48219999 vol min/aver 0.327! load imb.: force 13.2% pme mesh/force 1.072 Step Time 48220000 96440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64779e+03 2.46082e+04 1.79004e+04 1.66998e+02 3.38559e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61388e+04 -2.89334e+03 -2.58372e+05 6.10404e+02 -1.43807e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58730e+04 -8.79342e+04 1.74763e+06 2.99064e+02 1.88536e+00 Constr. rmsd 3.14293e-06 DD step 48220999 vol min/aver 0.316 load imb.: force 7.0% pme mesh/force 1.103 Step Time 48221000 96442.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38544e+03 2.45636e+04 1.79815e+04 1.77676e+02 3.33150e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60505e+04 -2.54707e+03 -2.59418e+05 5.81630e+02 -1.44893e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51704e+04 -8.97225e+04 1.74774e+06 2.95304e+02 -7.24537e+01 Constr. rmsd 2.83272e-06 DD step 48221999 vol min/aver 0.295 load imb.: force 10.2% pme mesh/force 1.095 Step Time 48222000 96444.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44979e+03 2.44490e+04 1.78588e+04 1.81961e+02 3.32805e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59431e+04 -2.04523e+03 -2.59346e+05 5.92305e+02 -1.44588e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58964e+04 -8.86915e+04 1.74768e+06 2.99190e+02 5.85877e+00 Constr. rmsd 3.14711e-06 DD step 48222999 vol min/aver 0.288 load imb.: force 13.3% pme mesh/force 1.109 Step Time 48223000 96446.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23606e+03 2.42336e+04 1.79973e+04 2.12218e+02 3.36208e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59349e+04 -2.58084e+03 -2.59057e+05 5.75374e+02 -1.45086e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55772e+04 -8.95087e+04 1.74789e+06 2.97481e+02 -4.05937e+01 Constr. rmsd 3.18569e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48223999 vol min/aver 0.293! load imb.: force 12.9% pme mesh/force 1.078 Step Time 48224000 96448.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47247e+03 2.45951e+04 1.78711e+04 1.96521e+02 3.51095e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60980e+04 -2.27687e+03 -2.59734e+05 6.13310e+02 -1.44653e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53903e+04 -8.92630e+04 1.74795e+06 2.96481e+02 1.61512e+02 Constr. rmsd 3.11440e-06 DD step 48224999 vol min/aver 0.300 load imb.: force 11.2% pme mesh/force 1.090 Step Time 48225000 96450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28359e+03 2.42156e+04 1.78776e+04 1.75186e+02 3.40000e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58859e+04 -1.97094e+03 -2.59360e+05 5.90454e+02 -1.44902e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50887e+04 -8.98135e+04 1.74787e+06 2.94866e+02 -1.51669e+02 Constr. rmsd 2.92230e-06 DD step 48225999 vol min/aver 0.299 load imb.: force 13.7% pme mesh/force 1.107 Step Time 48226000 96452.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53206e+03 2.43996e+04 1.78776e+04 1.85224e+02 3.51543e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59462e+04 -2.76074e+03 -2.58546e+05 6.24464e+02 -1.44226e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49304e+04 -8.92959e+04 1.74795e+06 2.94019e+02 1.54960e+02 Constr. rmsd 2.92739e-06 DD step 48226999 vol min/aver 0.312 load imb.: force 11.6% pme mesh/force 1.089 Step Time 48227000 96454.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51092e+03 2.45759e+04 1.79064e+04 1.61002e+02 3.42157e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59480e+04 -2.19820e+03 -2.59060e+05 6.06487e+02 -1.44128e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57654e+04 -8.83623e+04 1.74797e+06 2.98488e+02 -1.12651e+02 Constr. rmsd 2.99702e-06 DD step 48227999 vol min/aver 0.317 load imb.: force 9.0% pme mesh/force 1.099 Step Time 48228000 96456.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44145e+03 2.46119e+04 1.79251e+04 1.80979e+02 3.33960e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58645e+04 -1.84497e+03 -2.59008e+05 5.79822e+02 -1.43910e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53419e+04 -8.85680e+04 1.74793e+06 2.96222e+02 1.35436e+02 Constr. rmsd 3.06146e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48228999 vol min/aver 0.310! load imb.: force 9.4% pme mesh/force 1.109 Step Time 48229000 96458.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48128e+03 2.46934e+04 1.80486e+04 1.68424e+02 3.45488e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60099e+04 -2.30871e+03 -2.58342e+05 6.17026e+02 -1.43177e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59261e+04 -8.72513e+04 1.74796e+06 2.99348e+02 -2.21812e+02 Constr. rmsd 3.17754e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48229999 vol min/aver 0.304! load imb.: force 13.7% pme mesh/force 1.090 Step Time 48230000 96460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28510e+03 2.49620e+04 1.79891e+04 1.72445e+02 3.52619e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60444e+04 -2.81947e+03 -2.57902e+05 6.37846e+02 -1.43104e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51289e+04 -8.79752e+04 1.74792e+06 2.95082e+02 -8.96104e+01 Constr. rmsd 3.00871e-06 DD step 48230999 vol min/aver 0.319 load imb.: force 8.8% pme mesh/force 1.111 Step Time 48231000 96462.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58794e+03 2.42223e+04 1.78251e+04 1.83723e+02 3.41112e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62995e+04 -1.64807e+03 -2.60242e+05 5.96451e+02 -1.44764e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48133e+04 -8.99507e+04 1.74803e+06 2.93392e+02 -4.80812e+01 Constr. rmsd 2.95234e-06 DD step 48231999 vol min/aver 0.314 load imb.: force 12.7% pme mesh/force 1.090 Step Time 48232000 96464.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54526e+03 2.44486e+04 1.79703e+04 2.04510e+02 3.46906e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60510e+04 -2.33531e+03 -2.59287e+05 5.87377e+02 -1.44346e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52021e+04 -8.91442e+04 1.74817e+06 2.95473e+02 2.85473e+02 Constr. rmsd 2.95792e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 48232999 vol min/aver 0.334! load imb.: force 12.9% pme mesh/force 1.077 Step Time 48233000 96466.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32823e+03 2.44194e+04 1.78849e+04 2.01729e+02 3.48706e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59964e+04 -3.02061e+03 -2.58272e+05 6.50991e+02 -1.44324e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59294e+04 -8.83944e+04 1.74825e+06 2.99366e+02 -2.32976e+02 Constr. rmsd 2.97772e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48233999 vol min/aver 0.314! load imb.: force 10.4% pme mesh/force 1.064 Step Time 48234000 96468.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35642e+03 2.43974e+04 1.79774e+04 1.87053e+02 3.56347e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61681e+04 -2.82796e+03 -2.58472e+05 6.41137e+02 -1.44009e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52192e+04 -8.87893e+04 1.74827e+06 2.95565e+02 5.74405e+02 Constr. rmsd 2.94712e-06 DD step 48234999 vol min/aver 0.301 load imb.: force 9.3% pme mesh/force 1.091 Step Time 48235000 96470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46051e+03 2.42387e+04 1.78835e+04 1.56373e+02 3.43363e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61908e+04 -2.47548e+03 -2.58997e+05 5.94255e+02 -1.44514e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53779e+04 -8.91364e+04 1.74843e+06 2.96414e+02 6.12279e+01 Constr. rmsd 3.01891e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48235999 vol min/aver 0.313! load imb.: force 9.8% pme mesh/force 1.092 Step Time 48236000 96472.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54333e+03 2.44305e+04 1.79340e+04 1.68368e+02 3.47428e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62119e+04 -1.93167e+03 -2.59504e+05 5.92800e+02 -1.44081e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53021e+04 -8.87788e+04 1.74859e+06 2.96009e+02 3.78149e+02 Constr. rmsd 2.99303e-06 DD step 48236999 vol min/aver 0.309 load imb.: force 10.0% pme mesh/force 1.067 Step Time 48237000 96474.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60375e+03 2.43632e+04 1.78649e+04 1.99566e+02 3.39234e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60356e+04 -2.19870e+03 -2.59407e+05 6.47663e+02 -1.44499e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56867e+04 -8.88124e+04 1.74860e+06 2.98067e+02 2.52357e+02 Constr. rmsd 3.07422e-06 DD step 48237999 vol min/aver 0.319 load imb.: force 11.2% pme mesh/force 1.089 Step Time 48238000 96476.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41271e+03 2.42818e+04 1.78701e+04 1.82780e+02 3.37225e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61379e+04 -2.13104e+03 -2.59176e+05 6.14277e+02 -1.44436e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55813e+04 -8.88542e+04 1.74858e+06 2.97503e+02 3.45243e+02 Constr. rmsd 2.97708e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48238999 vol min/aver 0.352! load imb.: force 10.0% pme mesh/force 1.094 Step Time 48239000 96478.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59734e+03 2.39196e+04 1.79893e+04 2.14188e+02 3.43968e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62552e+04 -2.12991e+03 -2.60047e+05 6.28122e+02 -1.45134e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49649e+04 -9.01688e+04 1.74855e+06 2.94204e+02 -5.17321e+02 Constr. rmsd 2.97831e-06 DD step 48239999 vol min/aver 0.328 load imb.: force 9.9% pme mesh/force 1.069 Step Time 48240000 96480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56248e+03 2.39961e+04 1.77704e+04 1.80330e+02 3.46348e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63886e+04 -2.85555e+03 -2.59125e+05 5.86723e+02 -1.45032e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54390e+04 -8.95932e+04 1.74864e+06 2.96741e+02 -1.71733e+02 Constr. rmsd 2.96804e-06 DD step 48240999 vol min/aver 0.338 load imb.: force 13.4% pme mesh/force 1.067 Step Time 48241000 96482.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52486e+03 2.42491e+04 1.79000e+04 1.84544e+02 3.26840e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63745e+04 -1.90332e+03 -2.59782e+05 5.66979e+02 -1.44617e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62092e+04 -8.84075e+04 1.74844e+06 3.00864e+02 2.92023e+01 Constr. rmsd 3.16128e-06 DD step 48241999 vol min/aver 0.334 load imb.: force 13.1% pme mesh/force 1.033 Step Time 48242000 96484.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38558e+03 2.40465e+04 1.80111e+04 1.70196e+02 3.40010e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64815e+04 -2.18579e+03 -2.59261e+05 6.19164e+02 -1.44333e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52135e+04 -8.91192e+04 1.74858e+06 2.95534e+02 2.43141e+02 Constr. rmsd 2.90665e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48242999 vol min/aver 0.322! load imb.: force 10.8% pme mesh/force 1.080 Step Time 48243000 96486.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50175e+03 2.44164e+04 1.79221e+04 1.80139e+02 3.44069e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62961e+04 -2.35758e+03 -2.59228e+05 6.14221e+02 -1.44214e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46732e+04 -8.95406e+04 1.74864e+06 2.92642e+02 -2.13830e+02 Constr. rmsd 3.00672e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48243999 vol min/aver 0.313! load imb.: force 13.9% pme mesh/force 1.073 Step Time 48244000 96488.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47883e+03 2.43521e+04 1.79208e+04 1.95601e+02 3.42011e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64880e+04 -2.31570e+03 -2.59939e+05 5.93630e+02 -1.44806e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60968e+04 -8.87087e+04 1.74884e+06 3.00262e+02 -9.79034e+01 Constr. rmsd 3.01191e-06 DD step 48244999 vol min/aver 0.321 load imb.: force 11.1% pme mesh/force 1.045 Step Time 48245000 96490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39379e+03 2.46374e+04 1.80012e+04 2.20768e+02 3.40867e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60545e+04 -1.46443e+03 -2.60652e+05 6.31917e+02 -1.44768e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53591e+04 -8.94090e+04 1.74893e+06 2.96313e+02 6.87188e+02 Constr. rmsd 2.88516e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48245999 vol min/aver 0.312! load imb.: force 11.5% pme mesh/force 1.061 Step Time 48246000 96492.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45101e+03 2.40412e+04 1.78637e+04 1.81410e+02 3.40351e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62504e+04 -2.38387e+03 -2.59562e+05 6.26164e+02 -1.45128e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47987e+04 -9.03296e+04 1.74893e+06 2.93314e+02 1.40493e+02 Constr. rmsd 2.94639e-06 DD step 48246999 vol min/aver 0.287 load imb.: force 10.4% pme mesh/force 1.083 Step Time 48247000 96494.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51875e+03 2.44534e+04 1.79290e+04 2.10831e+02 3.38865e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61612e+04 -2.41395e+03 -2.59482e+05 5.92603e+02 -1.44641e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49634e+04 -8.96776e+04 1.74896e+06 2.94195e+02 7.21471e+01 Constr. rmsd 3.06488e-06 DD step 48247999 vol min/aver 0.292 load imb.: force 10.1% pme mesh/force 1.084 Step Time 48248000 96496.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67092e+03 2.44952e+04 1.78596e+04 1.32055e+02 3.46354e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65453e+04 -2.02542e+03 -2.59651e+05 5.97387e+02 -1.43912e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49716e+04 -8.89408e+04 1.74892e+06 2.94240e+02 -3.92476e+02 Constr. rmsd 2.97347e-06 DD step 48248999 vol min/aver 0.282 load imb.: force 9.7% pme mesh/force 1.102 Step Time 48249000 96498.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38347e+03 2.42338e+04 1.77935e+04 1.53399e+02 3.51439e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63457e+04 -2.58318e+03 -2.59488e+05 5.51741e+02 -1.45095e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62707e+04 -8.88242e+04 1.74884e+06 3.01193e+02 1.97723e+02 Constr. rmsd 3.10538e-06 DD step 48249999 vol min/aver 0.302 load imb.: force 8.7% pme mesh/force 1.093 Step Time 48250000 96500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54931e+03 2.43942e+04 1.79594e+04 1.85894e+02 3.42625e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63978e+04 -2.34011e+03 -2.59450e+05 6.29043e+02 -1.44248e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59019e+04 -8.83463e+04 1.74889e+06 2.99219e+02 -1.03623e+02 Constr. rmsd 3.00471e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48250999 vol min/aver 0.326! load imb.: force 11.1% pme mesh/force 1.097 Step Time 48251000 96502.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61076e+03 2.43217e+04 1.79777e+04 2.03586e+02 3.40315e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64403e+04 -2.10584e+03 -2.59414e+05 5.69230e+02 -1.43994e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54552e+04 -8.85386e+04 1.74890e+06 2.96828e+02 7.21972e+00 Constr. rmsd 3.08878e-06 DD step 48251999 vol min/aver 0.314 load imb.: force 11.5% pme mesh/force 1.062 Step Time 48252000 96504.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.73570e+03 2.45014e+04 1.79348e+04 1.63946e+02 3.33089e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65411e+04 -2.11322e+03 -2.59323e+05 6.13536e+02 -1.43615e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54210e+04 -8.81942e+04 1.74882e+06 2.96645e+02 -2.63320e+02 Constr. rmsd 2.99048e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48252999 vol min/aver 0.304! load imb.: force 9.2% pme mesh/force 1.057 Step Time 48253000 96506.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61971e+03 2.42584e+04 1.79717e+04 1.82334e+02 3.31774e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64645e+04 -2.41096e+03 -2.59036e+05 5.61231e+02 -1.44071e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49842e+04 -8.90867e+04 1.74888e+06 2.94307e+02 -1.47750e+02 Constr. rmsd 3.03312e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 48253999 vol min/aver 0.324! load imb.: force 11.2% pme mesh/force 1.120 Step Time 48254000 96508.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50184e+03 2.43787e+04 1.80291e+04 1.85490e+02 3.48923e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60971e+04 -1.75867e+03 -2.59778e+05 5.82568e+02 -1.44273e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51895e+04 -8.90832e+04 1.74874e+06 2.95406e+02 2.17187e+02 Constr. rmsd 3.08510e-06 DD step 48254999 vol min/aver 0.338 load imb.: force 9.6% pme mesh/force 1.088 Step Time 48255000 96510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47932e+03 2.47435e+04 1.80332e+04 2.13981e+02 3.50024e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61750e+04 -1.95908e+03 -2.59182e+05 6.07148e+02 -1.43389e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55159e+04 -8.78732e+04 1.74892e+06 2.97153e+02 3.25765e+02 Constr. rmsd 3.02720e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48255999 vol min/aver 0.335! load imb.: force 9.8% pme mesh/force 1.067 Step Time 48256000 96512.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57041e+03 2.46108e+04 1.80875e+04 1.95067e+02 3.41106e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61871e+04 -2.29575e+03 -2.58857e+05 6.10256e+02 -1.43480e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59445e+04 -8.75357e+04 1.74908e+06 2.99447e+02 -2.06926e+02 Constr. rmsd 2.94363e-06 DD step 48256999 vol min/aver 0.322 load imb.: force 11.8% pme mesh/force 1.042 Step Time 48257000 96514.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45941e+03 2.46487e+04 1.79421e+04 2.16010e+02 3.49274e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61435e+04 -1.88001e+03 -2.58666e+05 6.09318e+02 -1.43034e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54672e+04 -8.75673e+04 1.74911e+06 2.96892e+02 2.96235e+02 Constr. rmsd 2.95793e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 48257999 vol min/aver 0.328! load imb.: force 9.9% pme mesh/force 1.066 Step Time 48258000 96516.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49065e+03 2.45453e+04 1.80875e+04 1.78002e+02 3.42523e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59102e+04 -3.04718e+03 -2.57178e+05 6.30667e+02 -1.42957e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56051e+04 -8.73523e+04 1.74914e+06 2.97630e+02 -1.66482e+02 Constr. rmsd 3.00415e-06 DD step 48258999 vol min/aver 0.324 load imb.: force 9.7% pme mesh/force 1.085 Step Time 48259000 96518.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41584e+03 2.46111e+04 1.80604e+04 1.84650e+02 3.43959e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62007e+04 -2.66636e+03 -2.58634e+05 6.35774e+02 -1.43752e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57315e+04 -8.80208e+04 1.74918e+06 2.98307e+02 -6.55568e+01 Constr. rmsd 3.06182e-06 DD step 48259999 vol min/aver 0.309 load imb.: force 12.0% pme mesh/force 1.064 Step Time 48260000 96520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37202e+03 2.40548e+04 1.80552e+04 1.50050e+02 3.42120e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62558e+04 -2.03839e+03 -2.59108e+05 6.16203e+02 -1.44221e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53761e+04 -8.88452e+04 1.74909e+06 2.96405e+02 3.53587e+02 Constr. rmsd 3.10092e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 48260999 vol min/aver 0.319! load imb.: force 10.3% pme mesh/force 1.085 Step Time 48261000 96522.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44973e+03 2.43610e+04 1.80795e+04 2.14549e+02 3.46721e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61119e+04 -2.56672e+03 -2.58894e+05 6.02539e+02 -1.44174e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54333e+04 -8.87407e+04 1.74922e+06 2.96711e+02 2.10363e+02 Constr. rmsd 3.11659e-06 DD step 48261999 vol min/aver 0.339 load imb.: force 10.5% pme mesh/force 1.092 Step Time 48262000 96524.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60463e+03 2.45985e+04 1.80335e+04 1.75205e+02 3.39597e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60994e+04 -2.31455e+03 -2.58809e+05 6.41664e+02 -1.43574e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58283e+04 -8.77460e+04 1.74937e+06 2.98825e+02 -1.95514e+02 Constr. rmsd 3.05421e-06 DD step 48262999 vol min/aver 0.323 load imb.: force 12.3% pme mesh/force 1.062 Step Time 48263000 96526.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46530e+03 2.41744e+04 1.79600e+04 1.82183e+02 3.49215e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62015e+04 -2.42382e+03 -2.58537e+05 6.03050e+02 -1.43882e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48937e+04 -8.89883e+04 1.74935e+06 2.93823e+02 2.94211e+02 Constr. rmsd 3.07125e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 48263999 vol min/aver 0.301! load imb.: force 13.2% pme mesh/force 1.041 Step Time 48264000 96528.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62706e+03 2.42437e+04 1.79778e+04 1.85600e+02 3.39521e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61211e+04 -2.04714e+03 -2.59662e+05 5.74269e+02 -1.44584e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48881e+04 -8.96962e+04 1.74951e+06 2.93793e+02 4.20840e+02 Constr. rmsd 2.97110e-06 DD step 48264999 vol min/aver 0.297 load imb.: force 9.9% pme mesh/force 1.053 Step Time 48265000 96530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44213e+03 2.43965e+04 1.78889e+04 1.79633e+02 3.45579e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59625e+04 -1.95581e+03 -2.59286e+05 6.16320e+02 -1.44300e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61387e+04 -8.81615e+04 1.74943e+06 3.00487e+02 5.61127e+01 Constr. rmsd 3.09460e-06 DD step 48265999 vol min/aver 0.296 load imb.: force 10.0% pme mesh/force 1.085 Step Time 48266000 96532.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41781e+03 2.44483e+04 1.78923e+04 1.97354e+02 3.37209e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60569e+04 -2.34657e+03 -2.58864e+05 6.49787e+02 -1.44176e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47578e+04 -8.94186e+04 1.74940e+06 2.93095e+02 -5.95899e+02 Constr. rmsd 2.98056e-06 DD step 48266999 vol min/aver 0.308 load imb.: force 7.6% pme mesh/force 1.097 Step Time 48267000 96534.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54563e+03 2.41083e+04 1.78646e+04 1.92103e+02 3.37861e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60968e+04 -2.52504e+03 -2.58562e+05 6.27357e+02 -1.44274e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47379e+04 -8.95363e+04 1.74954e+06 2.92989e+02 -1.25239e+02 Constr. rmsd 2.97461e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48267999 vol min/aver 0.303! load imb.: force 11.2% pme mesh/force 1.073 Step Time 48268000 96536.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57175e+03 2.44321e+04 1.78165e+04 1.53059e+02 3.33703e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62094e+04 -2.27232e+03 -2.59051e+05 6.05013e+02 -1.44198e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50556e+04 -8.91424e+04 1.74976e+06 2.94689e+02 -1.49304e+02 Constr. rmsd 2.87192e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48268999 vol min/aver 0.282! load imb.: force 9.5% pme mesh/force 1.076 Step Time 48269000 96538.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46452e+03 2.40492e+04 1.78914e+04 1.71061e+02 3.59671e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63593e+04 -2.39538e+03 -2.59359e+05 5.80168e+02 -1.44642e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49178e+04 -8.97239e+04 1.74977e+06 2.93952e+02 6.08198e+01 Constr. rmsd 2.97020e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48269999 vol min/aver 0.286! load imb.: force 12.0% pme mesh/force 1.045 Step Time 48270000 96540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35142e+03 2.42140e+04 1.79748e+04 1.79700e+02 3.56322e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63326e+04 -2.39872e+03 -2.59347e+05 6.17190e+02 -1.44513e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57726e+04 -8.87404e+04 1.74966e+06 2.98527e+02 3.22593e+02 Constr. rmsd 3.16299e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48270999 vol min/aver 0.295! load imb.: force 10.2% pme mesh/force 1.094 Step Time 48271000 96542.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59881e+03 2.45635e+04 1.78411e+04 1.57403e+02 3.47907e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63822e+04 -2.35385e+03 -2.59521e+05 5.94940e+02 -1.44258e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51533e+04 -8.91044e+04 1.74990e+06 2.95212e+02 1.27293e+02 Constr. rmsd 3.00219e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48271999 vol min/aver 0.286! load imb.: force 9.6% pme mesh/force 1.056 Step Time 48272000 96544.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41826e+03 2.44403e+04 1.79336e+04 1.59697e+02 3.43764e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62345e+04 -1.91658e+03 -2.59467e+05 5.45154e+02 -1.44214e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52972e+04 -8.89173e+04 1.74985e+06 2.95982e+02 6.34832e+02 Constr. rmsd 2.90091e-06 DD step 48272999 vol min/aver 0.290 load imb.: force 9.9% pme mesh/force 1.071 Step Time 48273000 96546.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39156e+03 2.42490e+04 1.77489e+04 1.91029e+02 3.42348e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63327e+04 -3.40044e+03 -2.58341e+05 5.56183e+02 -1.44848e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50795e+04 -8.97690e+04 1.74989e+06 2.94817e+02 2.73051e+01 Constr. rmsd 2.97276e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48273999 vol min/aver 0.311! load imb.: force 10.7% pme mesh/force 1.069 Step Time 48274000 96548.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56011e+03 2.42293e+04 1.78542e+04 1.82730e+02 3.28729e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63030e+04 -2.29633e+03 -2.59110e+05 6.25119e+02 -1.44365e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51794e+04 -8.91855e+04 1.74975e+06 2.95352e+02 -2.82119e+02 Constr. rmsd 2.94071e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48274999 vol min/aver 0.343! load imb.: force 13.0% pme mesh/force 1.079 Step Time 48275000 96550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43497e+03 2.41395e+04 1.78704e+04 1.83281e+02 3.49816e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61584e+04 -2.06355e+03 -2.59329e+05 6.06359e+02 -1.44501e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54789e+04 -8.90225e+04 1.74976e+06 2.96955e+02 2.58751e+02 Constr. rmsd 2.94855e-06 DD step 48275999 vol min/aver 0.337 load imb.: force 10.6% pme mesh/force 1.083 Step Time 48276000 96552.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52819e+03 2.41868e+04 1.79975e+04 1.80688e+02 3.58791e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62727e+04 -2.70022e+03 -2.58283e+05 6.32989e+02 -1.43597e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53508e+04 -8.82460e+04 1.74971e+06 2.96269e+02 7.81261e+01 Constr. rmsd 2.91597e-06 DD step 48276999 vol min/aver 0.348 load imb.: force 12.0% pme mesh/force 1.056 Step Time 48277000 96554.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51861e+03 2.44057e+04 1.78536e+04 1.80728e+02 3.48519e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60665e+04 -2.18908e+03 -2.59249e+05 6.61548e+02 -1.44266e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50431e+04 -8.92228e+04 1.74997e+06 2.94622e+02 1.04705e+02 Constr. rmsd 2.96356e-06 DD step 48277999 vol min/aver 0.345 load imb.: force 9.7% pme mesh/force 1.084 Step Time 48278000 96556.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63558e+03 2.45534e+04 1.79192e+04 1.85428e+02 3.31296e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58228e+04 -2.37237e+03 -2.58918e+05 6.12415e+02 -1.44249e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51666e+04 -8.90821e+04 1.74997e+06 2.95284e+02 -4.51914e+02 Constr. rmsd 2.98871e-06 DD step 48278999 vol min/aver 0.336 load imb.: force 12.1% pme mesh/force 1.047 Step Time 48279000 96558.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51139e+03 2.43569e+04 1.79274e+04 1.82604e+02 3.39609e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59813e+04 -1.89839e+03 -2.59479e+05 6.20568e+02 -1.44401e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52232e+04 -8.91781e+04 1.74990e+06 2.95587e+02 -4.51871e+01 Constr. rmsd 2.99005e-06 DD step 48279999 vol min/aver 0.312 load imb.: force 10.6% pme mesh/force 1.055 Step Time 48280000 96560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49665e+03 2.42432e+04 1.79040e+04 1.61149e+02 3.54159e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60769e+04 -2.38149e+03 -2.59283e+05 6.12564e+02 -1.44629e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54658e+04 -8.91630e+04 1.75004e+06 2.96885e+02 -5.44102e+02 Constr. rmsd 3.07976e-06 DD step 48280999 vol min/aver 0.317 load imb.: force 12.2% pme mesh/force 1.064 Step Time 48281000 96562.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46149e+03 2.44603e+04 1.78294e+04 1.85497e+02 3.49239e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61308e+04 -2.69615e+03 -2.59154e+05 6.27723e+02 -1.44663e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53764e+04 -8.92862e+04 1.75006e+06 2.96406e+02 -9.21730e+01 Constr. rmsd 2.99702e-06 DD step 48281999 vol min/aver 0.331 load imb.: force 9.0% pme mesh/force 1.117 Step Time 48282000 96564.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44195e+03 2.45016e+04 1.81437e+04 2.26512e+02 3.57216e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59603e+04 -1.65007e+03 -2.59582e+05 6.02283e+02 -1.43784e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49586e+04 -8.88250e+04 1.75008e+06 2.94170e+02 3.17546e+02 Constr. rmsd 3.01396e-06 DD step 48282999 vol min/aver 0.350 load imb.: force 11.7% pme mesh/force 1.118 Step Time 48283000 96566.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63279e+03 2.41297e+04 1.78705e+04 2.16879e+02 3.37015e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58449e+04 -1.95589e+03 -2.58762e+05 6.42169e+02 -1.44011e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58505e+04 -8.81603e+04 1.75001e+06 2.98944e+02 1.11064e+02 Constr. rmsd 3.05024e-06 DD step 48283999 vol min/aver 0.365 load imb.: force 11.9% pme mesh/force 1.088 Step Time 48284000 96568.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71680e+03 2.44268e+04 1.79980e+04 1.97587e+02 3.45616e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58107e+04 -2.57159e+03 -2.57803e+05 6.48554e+02 -1.43120e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55819e+04 -8.75386e+04 1.74999e+06 2.97506e+02 -4.06938e+02 Constr. rmsd 3.13863e-06 DD step 48284999 vol min/aver 0.349 load imb.: force 8.4% pme mesh/force 1.096 Step Time 48285000 96570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.73676e+03 2.50209e+04 1.79320e+04 2.28214e+02 3.43678e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59228e+04 -2.21248e+03 -2.58448e+05 5.95576e+02 -1.42788e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58939e+04 -8.68941e+04 1.75011e+06 2.99176e+02 -3.84345e+02 Constr. rmsd 3.09561e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48285999 vol min/aver 0.330! load imb.: force 9.9% pme mesh/force 1.066 Step Time 48286000 96572.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50246e+03 2.47160e+04 1.79691e+04 1.44617e+02 3.37422e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60436e+04 -2.04188e+03 -2.59011e+05 6.29506e+02 -1.43674e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58944e+04 -8.77795e+04 1.75010e+06 2.99179e+02 -3.81123e+02 Constr. rmsd 3.11164e-06 DD step 48286999 vol min/aver 0.332 load imb.: force 10.1% pme mesh/force 1.103 Step Time 48287000 96574.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34289e+03 2.44442e+04 1.77600e+04 1.90298e+02 3.32638e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60516e+04 -2.62475e+03 -2.58477e+05 6.12972e+02 -1.44374e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51999e+04 -8.91740e+04 1.75018e+06 2.95462e+02 -2.31753e+02 Constr. rmsd 2.96041e-06 DD step 48287999 vol min/aver 0.340 load imb.: force 14.3% pme mesh/force 1.147 Step Time 48288000 96576.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43033e+03 2.48453e+04 1.80433e+04 1.94958e+02 3.41843e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59556e+04 -2.58922e+03 -2.58507e+05 6.12652e+02 -1.43595e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49248e+04 -8.86707e+04 1.75019e+06 2.93989e+02 -3.97348e+02 Constr. rmsd 2.99364e-06 DD step 48288999 vol min/aver 0.321 load imb.: force 11.0% pme mesh/force 1.095 Step Time 48289000 96578.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71226e+03 2.42249e+04 1.82433e+04 1.98347e+02 3.39886e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59431e+04 -2.68180e+03 -2.58260e+05 6.31365e+02 -1.43590e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47268e+04 -8.88628e+04 1.75036e+06 2.92929e+02 -8.87407e+01 Constr. rmsd 2.81182e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48289999 vol min/aver 0.322! load imb.: force 17.8% pme mesh/force 1.026 Step Time 48290000 96580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51511e+03 2.44733e+04 1.79619e+04 2.07418e+02 3.45111e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59275e+04 -2.23347e+03 -2.58919e+05 5.78271e+02 -1.44038e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57832e+04 -8.82547e+04 1.75051e+06 2.98584e+02 -2.67917e+02 Constr. rmsd 3.03767e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48290999 vol min/aver 0.315! load imb.: force 9.0% pme mesh/force 1.091 Step Time 48291000 96582.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63559e+03 2.45437e+04 1.80333e+04 1.85873e+02 3.47100e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59597e+04 -1.91138e+03 -2.59033e+05 6.03918e+02 -1.43511e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46374e+04 -8.88736e+04 1.75055e+06 2.92451e+02 2.96562e+02 Constr. rmsd 3.01870e-06 DD step 48291999 vol min/aver 0.314 load imb.: force 11.0% pme mesh/force 1.072 Step Time 48292000 96584.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43699e+03 2.43570e+04 1.79039e+04 1.77930e+02 3.34461e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62656e+04 -2.14873e+03 -2.59922e+05 5.98257e+02 -1.44987e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48934e+04 -9.00934e+04 1.75061e+06 2.93821e+02 -1.24690e+02 Constr. rmsd 3.04251e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48292999 vol min/aver 0.306! load imb.: force 9.8% pme mesh/force 1.088 Step Time 48293000 96586.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44039e+03 2.41873e+04 1.78616e+04 1.99150e+02 3.53766e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63275e+04 -2.34933e+03 -2.59400e+05 6.14178e+02 -1.44582e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55765e+04 -8.90055e+04 1.75069e+06 2.97477e+02 3.43471e+02 Constr. rmsd 3.03312e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48293999 vol min/aver 0.305! load imb.: force 9.9% pme mesh/force 1.084 Step Time 48294000 96588.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50973e+03 2.49241e+04 1.78355e+04 1.60340e+02 3.48861e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60666e+04 -2.58558e+03 -2.58315e+05 5.97623e+02 -1.43318e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54444e+04 -8.78734e+04 1.75067e+06 2.96770e+02 5.62345e+02 Constr. rmsd 2.98119e-06 DD step 48294999 vol min/aver 0.304 load imb.: force 12.8% pme mesh/force 1.100 Step Time 48295000 96590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57860e+03 2.43243e+04 1.78445e+04 1.66831e+02 3.43831e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58701e+04 -2.23345e+03 -2.59272e+05 5.84060e+02 -1.44699e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53973e+04 -8.93020e+04 1.75070e+06 2.96518e+02 4.14081e+01 Constr. rmsd 2.97809e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48295999 vol min/aver 0.285! load imb.: force 10.9% pme mesh/force 1.141 Step Time 48296000 96592.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55648e+03 2.43320e+04 1.78816e+04 1.77341e+02 3.50327e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56714e+04 -2.01633e+03 -2.59417e+05 5.62377e+02 -1.44748e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52566e+04 -8.94919e+04 1.75091e+06 2.95765e+02 2.75378e+02 Constr. rmsd 2.89323e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48296999 vol min/aver 0.269! load imb.: force 15.2% pme mesh/force 1.041 Step Time 48297000 96594.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46864e+03 2.42376e+04 1.79768e+04 1.94974e+02 3.55265e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60807e+04 -2.44457e+03 -2.59191e+05 6.09225e+02 -1.44515e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62705e+04 -8.82446e+04 1.75093e+06 3.01192e+02 2.03173e+02 Constr. rmsd 2.98968e-06 DD step 48297999 vol min/aver 0.294 load imb.: force 9.7% pme mesh/force 1.120 Step Time 48298000 96596.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43390e+03 2.43652e+04 1.79632e+04 1.83013e+02 3.51859e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59239e+04 -2.41414e+03 -2.58954e+05 6.32243e+02 -1.44348e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52059e+04 -8.91426e+04 1.75092e+06 2.95494e+02 3.34383e+02 Constr. rmsd 3.06498e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 48298999 vol min/aver 0.301! load imb.: force 11.1% pme mesh/force 1.101 Step Time 48299000 96598.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59488e+03 2.44224e+04 1.79250e+04 1.85696e+02 3.38437e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60901e+04 -2.66931e+03 -2.58562e+05 6.12779e+02 -1.44016e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61470e+04 -8.78688e+04 1.75076e+06 3.00531e+02 -3.58520e+02 Constr. rmsd 3.03555e-06 DD step 48299999 vol min/aver 0.315 load imb.: force 10.9% pme mesh/force 1.072 Step Time 48300000 96600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48760e+03 2.41868e+04 1.80567e+04 1.75376e+02 3.52175e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60710e+04 -2.23680e+03 -2.59495e+05 5.89803e+02 -1.44643e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60309e+04 -8.86122e+04 1.75080e+06 2.99910e+02 -1.95332e+01 Constr. rmsd 2.91319e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48300999 vol min/aver 0.312! load imb.: force 8.8% pme mesh/force 1.090 Step Time 48301000 96602.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43962e+03 2.42271e+04 1.79446e+04 1.94249e+02 3.42570e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62367e+04 -2.29759e+03 -2.59438e+05 6.15515e+02 -1.44652e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52152e+04 -8.94364e+04 1.75086e+06 2.95543e+02 1.64617e+02 Constr. rmsd 3.00931e-06 DD step 48301999 vol min/aver 0.313 load imb.: force 10.6% pme mesh/force 1.083 Step Time 48302000 96604.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53318e+03 2.45093e+04 1.78561e+04 2.05596e+02 3.38156e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61364e+04 -2.90754e+03 -2.58322e+05 6.37130e+02 -1.43970e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53056e+04 -8.86646e+04 1.75092e+06 2.96027e+02 -2.16920e+02 Constr. rmsd 3.05673e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48302999 vol min/aver 0.309! load imb.: force 9.4% pme mesh/force 1.090 Step Time 48303000 96606.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36389e+03 2.37837e+04 1.79063e+04 1.88879e+02 3.45271e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.68241e+04 -1.89432e+03 -2.59859e+05 5.88930e+02 -1.44645e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57068e+04 -8.89380e+04 1.75075e+06 2.98175e+02 1.44830e+02 Constr. rmsd 3.05738e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48303999 vol min/aver 0.307! load imb.: force 10.2% pme mesh/force 1.104 Step Time 48304000 96608.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42991e+03 2.39354e+04 1.80691e+04 2.31395e+02 3.46067e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64856e+04 -1.95435e+03 -2.59322e+05 6.17219e+02 -1.44047e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58799e+04 -8.81673e+04 1.75085e+06 2.99101e+02 1.78188e+02 Constr. rmsd 3.09081e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48304999 vol min/aver 0.315! load imb.: force 9.6% pme mesh/force 1.099 Step Time 48305000 96610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58256e+03 2.41390e+04 1.76911e+04 1.91503e+02 3.52519e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62707e+04 -2.69440e+03 -2.58418e+05 6.19638e+02 -1.44093e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53121e+04 -8.87808e+04 1.75088e+06 2.96062e+02 -1.59723e+02 Constr. rmsd 3.02338e-06 DD step 48305999 vol min/aver 0.302 load imb.: force 11.6% pme mesh/force 1.068 Step Time 48306000 96612.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40413e+03 2.42790e+04 1.78759e+04 2.05115e+02 3.37737e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64731e+04 -2.53680e+03 -2.58922e+05 6.06535e+02 -1.44238e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44938e+04 -8.97439e+04 1.75100e+06 2.91682e+02 -2.35427e+02 Constr. rmsd 2.97003e-06 DD step 48306999 vol min/aver 0.323 load imb.: force 9.3% pme mesh/force 1.093 Step Time 48307000 96614.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41751e+03 2.42305e+04 1.79224e+04 1.76774e+02 3.43517e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64679e+04 -2.01092e+03 -2.59694e+05 6.08764e+02 -1.44446e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51897e+04 -8.92560e+04 1.75128e+06 2.95407e+02 4.53335e+02 Constr. rmsd 3.01130e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 48307999 vol min/aver 0.297! load imb.: force 11.0% pme mesh/force 1.088 Step Time 48308000 96616.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50851e+03 2.42898e+04 1.78926e+04 1.98654e+02 3.46965e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64173e+04 -2.01979e+03 -2.59666e+05 5.95880e+02 -1.44313e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41711e+04 -9.01423e+04 1.75131e+06 2.89955e+02 1.23985e+02 Constr. rmsd 2.76382e-06 DD step 48308999 vol min/aver 0.292 load imb.: force 12.4% pme mesh/force 1.063 Step Time 48309000 96618.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44689e+03 2.42457e+04 1.79284e+04 1.80645e+02 3.41714e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63758e+04 -2.56339e+03 -2.59454e+05 6.38289e+02 -1.44784e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48467e+04 -8.99376e+04 1.75146e+06 2.93571e+02 8.49804e+01 Constr. rmsd 3.10642e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48309999 vol min/aver 0.318! load imb.: force 12.7% pme mesh/force 1.070 Step Time 48310000 96620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56176e+03 2.44062e+04 1.80080e+04 1.90001e+02 3.38252e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61204e+04 -2.04074e+03 -2.59278e+05 6.29525e+02 -1.44020e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45621e+04 -8.94584e+04 1.75144e+06 2.92048e+02 -4.91077e+01 Constr. rmsd 2.94925e-06 DD step 48310999 vol min/aver 0.332 load imb.: force 11.5% pme mesh/force 1.058 Step Time 48311000 96622.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60237e+03 2.39286e+04 1.79227e+04 2.12540e+02 3.39059e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61402e+04 -2.57357e+03 -2.58789e+05 5.95212e+02 -1.44570e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52039e+04 -8.93665e+04 1.75126e+06 2.95483e+02 1.88765e+01 Constr. rmsd 3.11398e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48311999 vol min/aver 0.340! load imb.: force 8.0% pme mesh/force 1.094 Step Time 48312000 96624.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54062e+03 2.42770e+04 1.77962e+04 1.97182e+02 3.50267e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63968e+04 -2.56664e+03 -2.58871e+05 6.48499e+02 -1.44079e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51692e+04 -8.89096e+04 1.75125e+06 2.95297e+02 1.10566e+02 Constr. rmsd 3.03817e-06 DD step 48312999 vol min/aver 0.316 load imb.: force 12.0% pme mesh/force 1.071 Step Time 48313000 96626.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46570e+03 2.40478e+04 1.78012e+04 1.81613e+02 3.30145e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60200e+04 -2.19461e+03 -2.59459e+05 6.06111e+02 -1.45230e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55260e+04 -8.97036e+04 1.75117e+06 2.97207e+02 -2.42775e+02 Constr. rmsd 3.02938e-06 DD step 48313999 vol min/aver 0.311 load imb.: force 10.7% pme mesh/force 1.117 Step Time 48314000 96628.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53697e+03 2.42292e+04 1.79504e+04 1.47226e+02 3.41851e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62728e+04 -2.14010e+03 -2.59615e+05 6.22204e+02 -1.44578e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53467e+04 -8.92313e+04 1.75125e+06 2.96247e+02 -2.20090e+02 Constr. rmsd 3.06672e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 48314999 vol min/aver 0.324! load imb.: force 10.8% pme mesh/force 1.075 Step Time 48315000 96630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47168e+03 2.42711e+04 1.81331e+04 1.56897e+02 3.48527e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61659e+04 -2.46984e+03 -2.59489e+05 5.77273e+02 -1.44698e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56239e+04 -8.90736e+04 1.75144e+06 2.97731e+02 -4.69021e+02 Constr. rmsd 2.90020e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 48315999 vol min/aver 0.341! load imb.: force 12.7% pme mesh/force 1.095 Step Time 48316000 96632.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66390e+03 2.40004e+04 1.79687e+04 1.91119e+02 3.47903e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64533e+04 -2.30706e+03 -2.59132e+05 6.09163e+02 -1.44074e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54069e+04 -8.86668e+04 1.75151e+06 2.96569e+02 2.20425e+00 Constr. rmsd 3.09561e-06 DD step 48316999 vol min/aver 0.328 load imb.: force 8.0% pme mesh/force 1.090 Step Time 48317000 96634.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47405e+03 2.41149e+04 1.78798e+04 1.80119e+02 3.38886e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62088e+04 -1.91983e+03 -2.59838e+05 6.28290e+02 -1.44883e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48497e+04 -9.00338e+04 1.75145e+06 2.93587e+02 1.36533e+02 Constr. rmsd 3.10056e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48317999 vol min/aver 0.327! load imb.: force 9.2% pme mesh/force 1.070 Step Time 48318000 96636.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46506e+03 2.41636e+04 1.79470e+04 1.84242e+02 3.40147e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60997e+04 -2.10738e+03 -2.59526e+05 6.09371e+02 -1.44763e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52824e+04 -8.94809e+04 1.75153e+06 2.95903e+02 -3.08377e+01 Constr. rmsd 3.09110e-06 DD step 48318999 vol min/aver 0.315 load imb.: force 11.7% pme mesh/force 1.090 Step Time 48319000 96638.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50225e+03 2.44415e+04 1.77900e+04 1.61255e+02 3.39968e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62742e+04 -2.24026e+03 -2.58989e+05 5.81183e+02 -1.44079e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49921e+04 -8.90871e+04 1.75148e+06 2.94349e+02 2.00292e+02 Constr. rmsd 3.00166e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48319999 vol min/aver 0.337! load imb.: force 11.1% pme mesh/force 1.069 Step Time 48320000 96640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48244e+03 2.47778e+04 1.77177e+04 2.04993e+02 3.32368e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61986e+04 -2.34968e+03 -2.59374e+05 6.00253e+02 -1.44418e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48636e+04 -8.95549e+04 1.75158e+06 2.93661e+02 -3.31289e+02 Constr. rmsd 2.92961e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 48320999 vol min/aver 0.339! load imb.: force 8.4% pme mesh/force 1.098 Step Time 48321000 96642.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31337e+03 2.46973e+04 1.79048e+04 1.93695e+02 3.50063e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61968e+04 -2.71979e+03 -2.58810e+05 6.07016e+02 -1.44116e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54379e+04 -8.86782e+04 1.75171e+06 2.96735e+02 1.07489e+02 Constr. rmsd 3.06333e-06 DD step 48321999 vol min/aver 0.347 load imb.: force 10.8% pme mesh/force 1.088 Step Time 48322000 96644.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47315e+03 2.44879e+04 1.77105e+04 1.90009e+02 3.52185e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62995e+04 -2.83489e+03 -2.58725e+05 6.10883e+02 -1.44266e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57657e+04 -8.85006e+04 1.75163e+06 2.98490e+02 3.15837e+02 Constr. rmsd 3.09624e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 48322999 vol min/aver 0.347! load imb.: force 12.2% pme mesh/force 1.096 Step Time 48323000 96646.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61426e+03 2.43163e+04 1.77839e+04 1.67834e+02 3.36886e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61822e+04 -2.87482e+03 -2.59221e+05 5.88028e+02 -1.45074e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55451e+04 -8.95293e+04 1.75189e+06 2.97309e+02 -1.70790e+02 Constr. rmsd 2.96844e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 48323999 vol min/aver 0.333! load imb.: force 9.0% pme mesh/force 1.049 Step Time 48324000 96648.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64486e+03 2.39113e+04 1.77759e+04 1.69312e+02 3.48175e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63811e+04 -2.11021e+03 -2.60043e+05 6.13487e+02 -1.45176e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51955e+04 -8.99806e+04 1.75182e+06 2.95438e+02 2.01034e+02 Constr. rmsd 3.02855e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 48324999 vol min/aver 0.343! load imb.: force 13.3% pme mesh/force 1.035 Step Time 48325000 96650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52305e+03 2.43697e+04 1.78300e+04 1.59316e+02 3.35858e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60485e+04 -2.42298e+03 -2.59401e+05 5.98611e+02 -1.44936e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58976e+04 -8.90385e+04 1.75179e+06 2.99196e+02 1.98186e+02 Constr. rmsd 3.15512e-06 DD step 48325999 vol min/aver 0.351 load imb.: force 21.6% pme mesh/force 0.993 Step Time 48326000 96652.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62512e+03 2.48935e+04 1.78243e+04 2.10139e+02 3.46310e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61724e+04 -2.12202e+03 -2.59340e+05 5.98711e+02 -1.43674e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50746e+04 -8.85997e+04 1.75193e+06 2.94791e+02 3.38972e+00 Constr. rmsd 2.93702e-06 DD step 48326999 vol min/aver 0.345 load imb.: force 9.8% pme mesh/force 1.059 Step Time 48327000 96654.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54114e+03 2.43715e+04 1.77800e+04 1.95377e+02 3.59208e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61748e+04 -2.09831e+03 -2.59582e+05 6.03413e+02 -1.44422e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50525e+04 -8.93694e+04 1.75183e+06 2.94673e+02 3.96249e+02 Constr. rmsd 3.10490e-06 DD step 48327999 vol min/aver 0.335 load imb.: force 12.7% pme mesh/force 1.056 Step Time 48328000 96656.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45582e+03 2.44756e+04 1.80657e+04 1.66741e+02 3.43493e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62273e+04 -1.86322e+03 -2.59880e+05 6.12339e+02 -1.44305e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55101e+04 -8.87948e+04 1.75194e+06 2.97122e+02 3.27836e+02 Constr. rmsd 3.00830e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 48328999 vol min/aver 0.341! load imb.: force 10.7% pme mesh/force 1.114 Step Time 48329000 96658.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53985e+03 2.41579e+04 1.79965e+04 1.68832e+02 3.41193e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63514e+04 -2.87578e+03 -2.58238e+05 6.15728e+02 -1.43872e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54201e+04 -8.84516e+04 1.75183e+06 2.96640e+02 -2.56940e+02 Constr. rmsd 3.06978e-06 DD step 48329999 vol min/aver 0.338 load imb.: force 10.2% pme mesh/force 1.079 Step Time 48330000 96660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42327e+03 2.48549e+04 1.77521e+04 2.02622e+02 3.43794e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59788e+04 -1.57832e+03 -2.59133e+05 6.13973e+02 -1.43448e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43238e+04 -8.91239e+04 1.75183e+06 2.90772e+02 1.56032e+02 Constr. rmsd 2.83670e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 48330999 vol min/aver 0.359! load imb.: force 8.4% pme mesh/force 1.104 Step Time 48331000 96662.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60504e+03 2.43200e+04 1.78985e+04 1.65285e+02 3.38531e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63839e+04 -1.99535e+03 -2.59490e+05 6.08312e+02 -1.44119e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54540e+04 -8.86653e+04 1.75199e+06 2.96821e+02 1.32024e+02 Constr. rmsd 3.07250e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 48331999 vol min/aver 0.337! load imb.: force 11.4% pme mesh/force 1.090 Step Time 48332000 96664.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58037e+03 2.44464e+04 1.78380e+04 1.91197e+02 3.55508e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65489e+04 -2.74593e+03 -2.59210e+05 6.02605e+02 -1.44193e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57145e+04 -8.84785e+04 1.75205e+06 2.98216e+02 -1.74279e+02 Constr. rmsd 3.11380e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 48332999 vol min/aver 0.352! load imb.: force 11.7% pme mesh/force 1.078 Step Time 48333000 96666.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41689e+03 2.45834e+04 1.80129e+04 1.81813e+02 3.41084e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64299e+04 -2.45949e+03 -2.58584e+05 6.27232e+02 -1.43380e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52777e+04 -8.81025e+04 1.75200e+06 2.95878e+02 -2.24493e+02 Constr. rmsd 2.97224e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 48333999 vol min/aver 0.373! load imb.: force 10.8% pme mesh/force 1.128 Step Time 48334000 96668.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60670e+03 2.44720e+04 1.78670e+04 1.67018e+02 3.36411e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63266e+04 -2.39150e+03 -2.59477e+05 6.49386e+02 -1.44416e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53151e+04 -8.91009e+04 1.75199e+06 2.96078e+02 -4.54156e+02 Constr. rmsd 2.92781e-06 DD step 48334999 vol min/aver 0.378 load imb.: force 10.4% pme mesh/force 1.074 Step Time 48335000 96670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47656e+03 2.41982e+04 1.79237e+04 1.51936e+02 3.48744e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.66079e+04 -3.06778e+03 -2.58795e+05 6.30720e+02 -1.44386e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55996e+04 -8.87865e+04 1.75227e+06 2.97601e+02 -4.37788e+01 Constr. rmsd 2.97326e-06 DD step 48335999 vol min/aver 0.351 load imb.: force 10.5% pme mesh/force 1.120 Step Time 48336000 96672.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42633e+03 2.45661e+04 1.81137e+04 2.03301e+02 3.50961e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64053e+04 -2.66836e+03 -2.58719e+05 6.87068e+02 -1.43476e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52902e+04 -8.81855e+04 1.75241e+06 2.95945e+02 1.38553e+02 Constr. rmsd 3.02125e-06 DD step 48336999 vol min/aver 0.360 load imb.: force 15.1% pme mesh/force 1.104 Step Time 48337000 96674.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45037e+03 2.48675e+04 1.77873e+04 2.29052e+02 3.52882e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65959e+04 -2.77442e+03 -2.58153e+05 5.80994e+02 -1.42887e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52170e+04 -8.76703e+04 1.75238e+06 2.95553e+02 3.82871e+01 Constr. rmsd 2.87768e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 48337999 vol min/aver 0.352! load imb.: force 15.2% pme mesh/force 1.072 Step Time 48338000 96676.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44639e+03 2.42336e+04 1.77173e+04 1.99304e+02 3.51497e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65736e+04 -2.12701e+03 -2.59805e+05 6.20832e+02 -1.44626e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55260e+04 -8.91002e+04 1.75243e+06 2.97207e+02 5.73133e+02 Constr. rmsd 2.95103e-06 DD step 48338999 vol min/aver 0.325 load imb.: force 9.8% pme mesh/force 1.073 Step Time 48339000 96678.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57335e+03 2.44408e+04 1.79676e+04 2.17902e+02 3.35326e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62186e+04 -1.89525e+03 -2.60110e+05 5.67636e+02 -1.44666e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52061e+04 -8.94596e+04 1.75240e+06 2.95495e+02 -1.45958e+02 Constr. rmsd 2.96729e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48339999 vol min/aver 0.302! load imb.: force 13.0% pme mesh/force 1.101 Step Time 48340000 96680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51932e+03 2.42099e+04 1.78883e+04 1.95747e+02 3.52623e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64379e+04 -2.07256e+03 -2.60300e+05 6.22140e+02 -1.44973e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47425e+04 -9.02301e+04 1.75237e+06 2.93014e+02 4.12946e+02 Constr. rmsd 2.94719e-06 DD step 48340999 vol min/aver 0.313 load imb.: force 8.9% pme mesh/force 1.090 Step Time 48341000 96682.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53027e+03 2.39668e+04 1.78659e+04 1.76929e+02 3.40447e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61159e+04 -2.53770e+03 -2.59837e+05 6.25741e+02 -1.45689e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52289e+04 -9.04596e+04 1.75257e+06 2.95617e+02 -3.19264e+02 Constr. rmsd 2.98851e-06 DD step 48341999 vol min/aver 0.309 load imb.: force 9.8% pme mesh/force 1.056 Step Time 48342000 96684.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45983e+03 2.40021e+04 1.80446e+04 2.18414e+02 3.40346e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61167e+04 -1.96280e+03 -2.59806e+05 6.08118e+02 -1.44915e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46678e+04 -9.02475e+04 1.75255e+06 2.92614e+02 4.15769e+02 Constr. rmsd 3.00424e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48342999 vol min/aver 0.306! load imb.: force 11.1% pme mesh/force 1.094 Step Time 48343000 96686.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49061e+03 2.41450e+04 1.79205e+04 1.89979e+02 3.42804e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61188e+04 -2.30812e+03 -2.60035e+05 6.50064e+02 -1.45400e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49382e+04 -9.04619e+04 1.75252e+06 2.94061e+02 -1.44724e+01 Constr. rmsd 3.06106e-06 DD step 48343999 vol min/aver 0.305 load imb.: force 15.7% pme mesh/force 1.033 Step Time 48344000 96688.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60738e+03 2.44297e+04 1.78952e+04 1.97787e+02 3.49508e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59808e+04 -3.51700e+03 -2.57990e+05 6.29462e+02 -1.44272e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63106e+04 -8.79609e+04 1.75265e+06 3.01407e+02 -3.87100e+02 Constr. rmsd 3.09076e-06 DD step 48344999 vol min/aver 0.322 load imb.: force 12.3% pme mesh/force 1.108 Step Time 48345000 96690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57495e+03 2.46568e+04 1.79314e+04 1.73672e+02 3.46310e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57252e+04 -2.24760e+03 -2.57960e+05 6.31283e+02 -1.43051e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54366e+04 -8.76142e+04 1.75259e+06 2.96728e+02 -2.60289e+02 Constr. rmsd 3.23769e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48345999 vol min/aver 0.341! load imb.: force 11.7% pme mesh/force 1.093 Step Time 48346000 96692.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58540e+03 2.45699e+04 1.80010e+04 1.78868e+02 3.41837e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64172e+04 -2.13803e+03 -2.58572e+05 6.46806e+02 -1.42892e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53581e+04 -8.75344e+04 1.75256e+06 2.96308e+02 -1.05671e+02 Constr. rmsd 3.13190e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48346999 vol min/aver 0.318! load imb.: force 9.5% pme mesh/force 1.173 Step Time 48347000 96694.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49209e+03 2.46683e+04 1.79606e+04 2.16662e+02 3.45558e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63470e+04 -2.03586e+03 -2.58428e+05 5.68148e+02 -1.42756e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50610e+04 -8.76947e+04 1.75259e+06 2.94718e+02 3.56761e+02 Constr. rmsd 2.99086e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48347999 vol min/aver 0.323! load imb.: force 11.4% pme mesh/force 1.110 Step Time 48348000 96696.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60075e+03 2.46128e+04 1.78937e+04 1.92697e+02 3.37881e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62783e+04 -2.01970e+03 -2.58719e+05 5.95143e+02 -1.43186e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51054e+04 -8.80809e+04 1.75266e+06 2.94956e+02 8.59908e+00 Constr. rmsd 2.94126e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48348999 vol min/aver 0.342! load imb.: force 10.0% pme mesh/force 1.107 Step Time 48349000 96698.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45021e+03 2.39596e+04 1.79376e+04 1.48660e+02 3.46855e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62561e+04 -1.82929e+03 -2.60034e+05 6.16967e+02 -1.45026e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.67311e+04 -8.82950e+04 1.75267e+06 3.03657e+02 -2.51738e+01 Constr. rmsd 2.95323e-06 DD step 48349999 vol min/aver 0.342 load imb.: force 10.5% pme mesh/force 1.101 Step Time 48350000 96700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50159e+03 2.45456e+04 1.79569e+04 2.38122e+02 3.37078e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63309e+04 -2.52364e+03 -2.58638e+05 6.45807e+02 -1.43572e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56636e+04 -8.79081e+04 1.75267e+06 2.97944e+02 -2.53423e+02 Constr. rmsd 2.89405e-06 DD step 48350999 vol min/aver 0.363 load imb.: force 9.9% pme mesh/force 1.092 Step Time 48351000 96702.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71513e+03 2.44698e+04 1.78973e+04 1.89447e+02 3.49936e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63473e+04 -2.72728e+03 -2.58921e+05 6.20159e+02 -1.43910e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48476e+04 -8.90625e+04 1.75284e+06 2.93576e+02 -3.06847e+02 Constr. rmsd 3.01295e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48351999 vol min/aver 0.336! load imb.: force 9.4% pme mesh/force 1.058 Step Time 48352000 96704.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35370e+03 2.35993e+04 1.78612e+04 2.03996e+02 3.48995e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60941e+04 -2.95130e+03 -2.58606e+05 5.76687e+02 -1.45378e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54425e+04 -8.99359e+04 1.75280e+06 2.96760e+02 -8.38892e+01 Constr. rmsd 2.98240e-06 DD step 48352999 vol min/aver 0.332 load imb.: force 9.1% pme mesh/force 1.083 Step Time 48353000 96706.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30376e+03 2.37612e+04 1.80428e+04 1.78747e+02 3.47321e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60774e+04 -2.39208e+03 -2.59334e+05 6.17425e+02 -1.45272e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48902e+04 -9.03818e+04 1.75304e+06 2.93804e+02 3.89854e+02 Constr. rmsd 2.98690e-06 DD step 48353999 vol min/aver 0.321 load imb.: force 10.2% pme mesh/force 1.074 Step Time 48354000 96708.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51733e+03 2.46462e+04 1.81315e+04 2.09498e+02 3.47959e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57318e+04 -2.69579e+03 -2.58594e+05 6.04846e+02 -1.43969e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51686e+04 -8.88005e+04 1.75315e+06 2.95294e+02 -3.83548e+01 Constr. rmsd 3.11216e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48354999 vol min/aver 0.325! load imb.: force 11.8% pme mesh/force 1.080 Step Time 48355000 96710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36167e+03 2.41260e+04 1.80552e+04 2.23484e+02 3.51363e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59555e+04 -2.42576e+03 -2.59474e+05 5.82852e+02 -1.45082e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52878e+04 -8.97937e+04 1.75309e+06 2.95932e+02 -1.84833e+02 Constr. rmsd 2.89229e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48355999 vol min/aver 0.316! load imb.: force 16.1% pme mesh/force 1.083 Step Time 48356000 96712.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52589e+03 2.41333e+04 1.81426e+04 2.20277e+02 3.51575e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59428e+04 -2.47929e+03 -2.59148e+05 6.12552e+02 -1.44534e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51029e+04 -8.94313e+04 1.75291e+06 2.94943e+02 -1.25748e+02 Constr. rmsd 2.92490e-06 DD step 48356999 vol min/aver 0.309 load imb.: force 15.2% pme mesh/force 1.044 Step Time 48357000 96714.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45511e+03 2.40139e+04 1.79705e+04 1.65665e+02 3.50321e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57489e+04 -2.27556e+03 -2.59855e+05 6.29286e+02 -1.45644e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52491e+04 -9.03950e+04 1.75307e+06 2.95725e+02 -2.44530e+02 Constr. rmsd 3.04869e-06 DD step 48357999 vol min/aver 0.303 load imb.: force 16.5% pme mesh/force 1.020 Step Time 48358000 96716.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44434e+03 2.39726e+04 1.80465e+04 2.01015e+02 3.48449e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59356e+04 -2.32654e+03 -2.59189e+05 5.91198e+02 -1.44839e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.39295e+04 -9.09098e+04 1.75311e+06 2.88662e+02 2.97346e+01 Constr. rmsd 2.89858e-06 DD step 48358999 vol min/aver 0.287 load imb.: force 10.2% pme mesh/force 1.102 Step Time 48359000 96718.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39335e+03 2.43728e+04 1.79592e+04 2.22436e+02 3.48663e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58928e+04 -2.85560e+03 -2.58710e+05 6.05010e+02 -1.44634e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57541e+04 -8.88797e+04 1.75331e+06 2.98428e+02 -1.64414e+02 Constr. rmsd 3.14191e-06 DD step 48359999 vol min/aver 0.314 load imb.: force 10.5% pme mesh/force 1.077 Step Time 48360000 96720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.76882e+03 2.44602e+04 1.80181e+04 2.48866e+02 3.50541e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59626e+04 -2.07532e+03 -2.59154e+05 6.00374e+02 -1.43665e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56762e+04 -8.79892e+04 1.75318e+06 2.98011e+02 -1.20840e+02 Constr. rmsd 2.96457e-06 DD step 48360999 vol min/aver 0.312 load imb.: force 10.4% pme mesh/force 1.103 Step Time 48361000 96722.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42186e+03 2.43098e+04 1.77512e+04 2.08922e+02 3.44862e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59427e+04 -2.62332e+03 -2.58407e+05 6.09218e+02 -1.44338e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52439e+04 -8.90936e+04 1.75317e+06 2.95697e+02 -2.34615e+02 Constr. rmsd 3.01034e-06 DD step 48361999 vol min/aver 0.292 load imb.: force 10.4% pme mesh/force 1.112 Step Time 48362000 96724.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43930e+03 2.46113e+04 1.79713e+04 1.90363e+02 3.50675e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57531e+04 -2.70085e+03 -2.58624e+05 6.40925e+02 -1.44212e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54269e+04 -8.87851e+04 1.75331e+06 2.96677e+02 3.51470e+02 Constr. rmsd 3.08953e-06 DD step 48362999 vol min/aver 0.290 load imb.: force 8.4% pme mesh/force 1.101 Step Time 48363000 96726.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38815e+03 2.44407e+04 1.80155e+04 2.26760e+02 3.46004e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55182e+04 -1.67136e+03 -2.59742e+05 6.26836e+02 -1.44737e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55945e+04 -8.91422e+04 1.75328e+06 2.97574e+02 -1.01493e+02 Constr. rmsd 2.96259e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48363999 vol min/aver 0.276! load imb.: force 11.0% pme mesh/force 1.114 Step Time 48364000 96728.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36486e+03 2.44101e+04 1.80764e+04 2.05752e+02 3.44447e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58110e+04 -2.56171e+03 -2.58393e+05 6.20426e+02 -1.44022e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.65188e+04 -8.75030e+04 1.75325e+06 3.02521e+02 -2.51861e+01 Constr. rmsd 3.06960e-06 DD step 48364999 vol min/aver 0.326 load imb.: force 12.9% pme mesh/force 1.133 Step Time 48365000 96730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.73380e+03 2.41370e+04 1.79226e+04 2.19293e+02 3.39417e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58096e+04 -2.39571e+03 -2.58843e+05 6.08000e+02 -1.44415e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50434e+04 -8.93713e+04 1.75344e+06 2.94624e+02 -7.42675e+02 Constr. rmsd 2.91106e-06 DD step 48365999 vol min/aver 0.326 load imb.: force 7.7% pme mesh/force 1.096 Step Time 48366000 96732.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30438e+03 2.41602e+04 1.80346e+04 1.87170e+02 3.54363e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56885e+04 -2.34559e+03 -2.58991e+05 6.30060e+02 -1.44788e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49002e+04 -8.98874e+04 1.75349e+06 2.93857e+02 6.35712e+02 Constr. rmsd 2.94457e-06 DD step 48366999 vol min/aver 0.327 load imb.: force 12.8% pme mesh/force 1.103 Step Time 48367000 96734.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31837e+03 2.39460e+04 1.79445e+04 2.12510e+02 3.46151e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57745e+04 -2.05575e+03 -2.59962e+05 6.40700e+02 -1.45719e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48917e+04 -9.08277e+04 1.75358e+06 2.93812e+02 1.96992e+02 Constr. rmsd 2.94961e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48367999 vol min/aver 0.324! load imb.: force 9.0% pme mesh/force 1.113 Step Time 48368000 96736.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54598e+03 2.39195e+04 1.80445e+04 1.56969e+02 3.47503e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59644e+04 -1.40000e+03 -2.60217e+05 5.65110e+02 -1.44946e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46962e+04 -9.02497e+04 1.75372e+06 2.92765e+02 5.90253e+02 Constr. rmsd 3.04856e-06 DD step 48368999 vol min/aver 0.356 load imb.: force 7.4% pme mesh/force 1.130 Step Time 48369000 96738.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31610e+03 2.39846e+04 1.79799e+04 1.69999e+02 3.38479e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59441e+04 -2.47188e+03 -2.59113e+05 5.99698e+02 -1.45206e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46939e+04 -9.05117e+04 1.75352e+06 2.92753e+02 4.21563e+02 Constr. rmsd 2.99546e-06 DD step 48369999 vol min/aver 0.350 load imb.: force 9.9% pme mesh/force 1.136 Step Time 48370000 96740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37081e+03 2.44812e+04 1.79981e+04 1.73794e+02 3.42939e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59050e+04 -2.34862e+03 -2.59049e+05 6.20535e+02 -1.44419e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51874e+04 -8.92314e+04 1.75358e+06 2.95395e+02 4.69422e+02 Constr. rmsd 3.09556e-06 DD step 48370999 vol min/aver 0.325 load imb.: force 13.8% pme mesh/force 1.092 Step Time 48371000 96742.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51408e+03 2.44469e+04 1.80059e+04 1.57024e+02 3.35892e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59249e+04 -2.24726e+03 -2.59064e+05 6.23645e+02 -1.44280e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51211e+04 -8.91591e+04 1.75348e+06 2.95040e+02 -3.93545e+02 Constr. rmsd 3.09092e-06 DD step 48371999 vol min/aver 0.339 load imb.: force 8.5% pme mesh/force 1.124 Step Time 48372000 96744.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26351e+03 2.44507e+04 1.79505e+04 1.51512e+02 3.47261e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60791e+04 -2.41112e+03 -2.59225e+05 6.24133e+02 -1.44644e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43973e+04 -9.02471e+04 1.75367e+06 2.91166e+02 2.75099e+01 Constr. rmsd 2.89323e-06 DD step 48372999 vol min/aver 0.352 load imb.: force 8.9% pme mesh/force 1.110 Step Time 48373000 96746.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47102e+03 2.42815e+04 1.80035e+04 1.88099e+02 3.37019e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62833e+04 -2.38699e+03 -2.59605e+05 6.37800e+02 -1.44757e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53249e+04 -8.94321e+04 1.75370e+06 2.96131e+02 -2.62661e+02 Constr. rmsd 2.90673e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48373999 vol min/aver 0.339! load imb.: force 9.3% pme mesh/force 1.129 Step Time 48374000 96748.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48581e+03 2.37836e+04 1.79757e+04 1.95305e+02 3.48839e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61123e+04 -1.58752e+03 -2.59577e+05 6.27046e+02 -1.44496e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55760e+04 -8.89203e+04 1.75366e+06 2.97475e+02 4.22612e+02 Constr. rmsd 3.04039e-06 DD step 48374999 vol min/aver 0.342 load imb.: force 9.5% pme mesh/force 1.100 Step Time 48375000 96750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49161e+03 2.46514e+04 1.81054e+04 1.87635e+02 3.40338e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61063e+04 -1.48945e+03 -2.59786e+05 6.02746e+02 -1.43727e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50788e+04 -8.86486e+04 1.75372e+06 2.94813e+02 6.83223e+02 Constr. rmsd 2.89847e-06 DD step 48375999 vol min/aver 0.347 load imb.: force 11.0% pme mesh/force 1.093 Step Time 48376000 96752.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53077e+03 2.43811e+04 1.81101e+04 2.14731e+02 3.50478e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61780e+04 -2.79947e+03 -2.57909e+05 6.30423e+02 -1.43158e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53942e+04 -8.77642e+04 1.75372e+06 2.96502e+02 3.33935e+02 Constr. rmsd 2.82425e-06 DD step 48376999 vol min/aver 0.358 load imb.: force 9.9% pme mesh/force 1.101 Step Time 48377000 96754.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38824e+03 2.46212e+04 1.79434e+04 1.71633e+02 3.58069e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60562e+04 -1.94422e+03 -2.58838e+05 5.91095e+02 -1.43430e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56343e+04 -8.77958e+04 1.75380e+06 2.97787e+02 4.88522e+02 Constr. rmsd 3.00520e-06 DD step 48377999 vol min/aver 0.357 load imb.: force 9.3% pme mesh/force 1.111 Step Time 48378000 96756.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47435e+03 2.47277e+04 1.81428e+04 1.69104e+02 3.45466e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58964e+04 -2.18750e+03 -2.58631e+05 6.16453e+02 -1.43337e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49752e+04 -8.83620e+04 1.75363e+06 2.94259e+02 -3.05725e+02 Constr. rmsd 2.85166e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48378999 vol min/aver 0.358! load imb.: force 9.5% pme mesh/force 1.074 Step Time 48379000 96758.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48130e+03 2.46507e+04 1.81358e+04 1.69447e+02 3.32947e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57906e+04 -2.34862e+03 -2.58974e+05 6.14305e+02 -1.44151e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55027e+04 -8.86484e+04 1.75354e+06 2.97082e+02 1.03770e+02 Constr. rmsd 3.05275e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48379999 vol min/aver 0.344! load imb.: force 8.7% pme mesh/force 1.090 Step Time 48380000 96760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42057e+03 2.46225e+04 1.80007e+04 1.43953e+02 3.30557e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58138e+04 -2.39669e+03 -2.58206e+05 6.25984e+02 -1.43669e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56891e+04 -8.79803e+04 1.75370e+06 2.98080e+02 -5.29269e+02 Constr. rmsd 2.98885e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48380999 vol min/aver 0.365! load imb.: force 9.0% pme mesh/force 1.129 Step Time 48381000 96762.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45257e+03 2.44539e+04 1.80923e+04 1.52522e+02 3.46412e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57097e+04 -2.58654e+03 -2.57773e+05 6.08828e+02 -1.43425e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53240e+04 -8.81014e+04 1.75378e+06 2.96126e+02 3.82309e+02 Constr. rmsd 2.97619e-06 DD step 48381999 vol min/aver 0.379 load imb.: force 10.1% pme mesh/force 1.132 Step Time 48382000 96764.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42897e+03 2.48914e+04 1.79033e+04 1.85917e+02 3.40133e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59633e+04 -2.22975e+03 -2.58530e+05 6.27202e+02 -1.43358e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53897e+04 -8.79683e+04 1.75380e+06 2.96478e+02 9.02565e+01 Constr. rmsd 3.06452e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48382999 vol min/aver 0.368! load imb.: force 10.8% pme mesh/force 1.060 Step Time 48383000 96766.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64626e+03 2.40409e+04 1.79699e+04 1.84981e+02 3.60933e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61880e+04 -2.37227e+03 -2.59268e+05 6.06144e+02 -1.44394e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47433e+04 -8.96510e+04 1.75395e+06 2.93018e+02 1.53349e+02 Constr. rmsd 2.96301e-06 DD step 48383999 vol min/aver 0.359 load imb.: force 12.5% pme mesh/force 1.131 Step Time 48384000 96768.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43207e+03 2.40404e+04 1.78931e+04 1.66470e+02 3.43726e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60480e+04 -1.87407e+03 -2.59639e+05 5.67866e+02 -1.44928e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48308e+04 -9.00971e+04 1.75393e+06 2.93486e+02 2.15784e+02 Constr. rmsd 2.91024e-06 DD step 48384999 vol min/aver 0.317 load imb.: force 10.8% pme mesh/force 1.122 Step Time 48385000 96770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44284e+03 2.45896e+04 1.79981e+04 2.04174e+02 3.39793e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58645e+04 -2.00184e+03 -2.59315e+05 6.10496e+02 -1.44209e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55074e+04 -8.87018e+04 1.75403e+06 2.97108e+02 -6.01500e+01 Constr. rmsd 2.92550e-06 DD step 48385999 vol min/aver 0.336 load imb.: force 10.6% pme mesh/force 1.143 Step Time 48386000 96772.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57550e+03 2.44775e+04 1.80902e+04 1.79194e+02 3.46931e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59518e+04 -2.34124e+03 -2.58962e+05 6.26894e+02 -1.43933e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54654e+04 -8.84678e+04 1.75403e+06 2.96883e+02 -4.20195e+02 Constr. rmsd 2.94882e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48386999 vol min/aver 0.340! load imb.: force 9.5% pme mesh/force 1.117 Step Time 48387000 96774.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52656e+03 2.43834e+04 1.79073e+04 1.65552e+02 3.36788e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58509e+04 -1.67016e+03 -2.58824e+05 6.20655e+02 -1.43672e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55196e+04 -8.81525e+04 1.75394e+06 2.97173e+02 2.98293e+02 Constr. rmsd 3.06127e-06 DD step 48387999 vol min/aver 0.319 load imb.: force 14.9% pme mesh/force 1.114 Step Time 48388000 96776.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54249e+03 2.45633e+04 1.80708e+04 2.18885e+02 3.40198e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58901e+04 -2.67230e+03 -2.57683e+05 6.23384e+02 -1.43044e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51337e+04 -8.79104e+04 1.75400e+06 2.95107e+02 2.44324e+02 Constr. rmsd 2.98707e-06 DD step 48388999 vol min/aver 0.326 load imb.: force 11.6% pme mesh/force 1.130 Step Time 48389000 96778.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54056e+03 2.42914e+04 1.81695e+04 1.94477e+02 3.41874e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57540e+04 -2.10609e+03 -2.58772e+05 6.11556e+02 -1.43898e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54058e+04 -8.84920e+04 1.75403e+06 2.96563e+02 -3.03268e+02 Constr. rmsd 2.99919e-06 DD step 48389999 vol min/aver 0.360 load imb.: force 14.2% pme mesh/force 1.133 Step Time 48390000 96780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49286e+03 2.39342e+04 1.79062e+04 1.84954e+02 3.50072e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59310e+04 -2.83472e+03 -2.57970e+05 6.07161e+02 -1.44248e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53759e+04 -8.88718e+04 1.75406e+06 2.96404e+02 -2.38115e+02 Constr. rmsd 3.02750e-06 DD step 48390999 vol min/aver 0.322 load imb.: force 21.1% pme mesh/force 1.005 Step Time 48391000 96782.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60511e+03 2.44727e+04 1.80116e+04 1.53759e+02 3.40151e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58318e+04 -2.04225e+03 -2.58764e+05 5.85550e+02 -1.43744e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55682e+04 -8.81756e+04 1.75418e+06 2.97433e+02 6.97549e+01 Constr. rmsd 3.15363e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48391999 vol min/aver 0.314! load imb.: force 11.2% pme mesh/force 1.119 Step Time 48392000 96784.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54815e+03 2.45698e+04 1.79685e+04 2.11092e+02 3.34475e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57814e+04 -2.81153e+03 -2.57801e+05 6.65155e+02 -1.43523e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60865e+04 -8.74369e+04 1.75423e+06 3.00207e+02 -6.65777e+01 Constr. rmsd 3.06001e-06 DD step 48392999 vol min/aver 0.315 load imb.: force 11.5% pme mesh/force 1.086 Step Time 48393000 96786.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50060e+03 2.42041e+04 1.79037e+04 2.17429e+02 3.41714e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60596e+04 -2.42767e+03 -2.58415e+05 5.96043e+02 -1.43945e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57805e+04 -8.81641e+04 1.75420e+06 2.98569e+02 -2.65389e+02 Constr. rmsd 3.16485e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48393999 vol min/aver 0.305! load imb.: force 10.6% pme mesh/force 1.084 Step Time 48394000 96788.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50026e+03 2.42290e+04 1.79110e+04 2.14291e+02 3.33787e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59696e+04 -2.94015e+03 -2.58171e+05 6.34942e+02 -1.44314e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56996e+04 -8.86147e+04 1.75441e+06 2.98136e+02 -4.35497e+02 Constr. rmsd 3.08042e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48394999 vol min/aver 0.301! load imb.: force 8.9% pme mesh/force 1.094 Step Time 48395000 96790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56476e+03 2.47748e+04 1.78962e+04 1.88524e+02 3.39519e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57088e+04 -2.24844e+03 -2.58916e+05 6.12502e+02 -1.44024e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52542e+04 -8.87697e+04 1.75445e+06 2.95752e+02 1.01798e+02 Constr. rmsd 2.86573e-06 DD step 48395999 vol min/aver 0.308 load imb.: force 9.1% pme mesh/force 1.091 Step Time 48396000 96792.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48524e+03 2.43769e+04 1.79370e+04 2.37249e+02 3.51404e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59830e+04 -2.38893e+03 -2.58857e+05 5.87228e+02 -1.44125e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52836e+04 -8.88416e+04 1.75443e+06 2.95909e+02 1.66234e+02 Constr. rmsd 2.92347e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48396999 vol min/aver 0.316! load imb.: force 12.7% pme mesh/force 1.061 Step Time 48397000 96794.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43705e+03 2.45120e+04 1.80403e+04 2.04066e+02 3.52376e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62447e+04 -2.00352e+03 -2.59112e+05 5.85302e+02 -1.43568e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60691e+04 -8.74993e+04 1.75442e+06 3.00114e+02 2.12407e+02 Constr. rmsd 2.98715e-06 DD step 48397999 vol min/aver 0.331 load imb.: force 10.7% pme mesh/force 1.099 Step Time 48398000 96796.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34294e+03 2.41552e+04 1.77863e+04 2.04505e+02 3.61996e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61447e+04 -2.05534e+03 -2.59107e+05 6.21431e+02 -1.44288e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49713e+04 -8.93165e+04 1.75448e+06 2.94238e+02 5.74755e+02 Constr. rmsd 3.09328e-06 DD step 48398999 vol min/aver 0.314 load imb.: force 9.4% pme mesh/force 1.083 Step Time 48399000 96798.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58702e+03 2.40351e+04 1.77583e+04 1.85477e+02 3.47213e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60560e+04 -2.05960e+03 -2.59255e+05 6.13054e+02 -1.44607e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48881e+04 -8.97191e+04 1.75458e+06 2.93793e+02 -9.22418e+01 Constr. rmsd 2.93789e-06 DD step 48399999 vol min/aver 0.307 load imb.: force 12.1% pme mesh/force 1.086 Step Time 48400000 96800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61323e+03 2.39819e+04 1.79014e+04 1.54895e+02 3.55657e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59710e+04 -1.71168e+03 -2.59405e+05 6.21488e+02 -1.44317e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52050e+04 -8.91116e+04 1.75463e+06 2.95489e+02 8.38421e+02 Constr. rmsd 3.00438e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48400999 vol min/aver 0.293! load imb.: force 13.3% pme mesh/force 1.060 Step Time 48401000 96802.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55096e+03 2.47695e+04 1.77327e+04 1.87124e+02 3.42527e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59849e+04 -1.63696e+03 -2.59201e+05 5.92498e+02 -1.43595e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52068e+04 -8.83882e+04 1.75480e+06 2.95499e+02 4.07806e+02 Constr. rmsd 3.00877e-06 DD step 48401999 vol min/aver 0.296 load imb.: force 9.6% pme mesh/force 1.118 Step Time 48402000 96804.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32741e+03 2.43702e+04 1.77850e+04 1.67539e+02 3.36460e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57938e+04 -3.17217e+03 -2.58014e+05 5.71609e+02 -1.44806e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48934e+04 -8.99124e+04 1.75477e+06 2.93821e+02 -1.69843e+02 Constr. rmsd 2.95006e-06 DD step 48402999 vol min/aver 0.294 load imb.: force 9.3% pme mesh/force 1.124 Step Time 48403000 96806.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59754e+03 2.41762e+04 1.78330e+04 2.04005e+02 3.51254e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59638e+04 -2.88502e+03 -2.58823e+05 6.17880e+02 -1.44803e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52411e+04 -8.95623e+04 1.75488e+06 2.95682e+02 1.81976e+02 Constr. rmsd 2.97849e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48403999 vol min/aver 0.323! load imb.: force 11.4% pme mesh/force 1.097 Step Time 48404000 96808.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48418e+03 2.42533e+04 1.78239e+04 1.95161e+02 3.51297e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58204e+04 -2.62632e+03 -2.58555e+05 5.98417e+02 -1.44493e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56288e+04 -8.88638e+04 1.75478e+06 2.97757e+02 1.31276e+02 Constr. rmsd 3.08002e-06 DD step 48404999 vol min/aver 0.308 load imb.: force 12.0% pme mesh/force 1.072 Step Time 48405000 96810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46121e+03 2.40505e+04 1.78600e+04 2.00277e+02 3.36146e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59273e+04 -2.12686e+03 -2.58454e+05 6.02562e+02 -1.44117e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55424e+04 -8.85749e+04 1.75450e+06 2.97295e+02 -3.53511e+02 Constr. rmsd 3.01803e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48405999 vol min/aver 0.306! load imb.: force 12.2% pme mesh/force 1.098 Step Time 48406000 96812.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34216e+03 2.46802e+04 1.79537e+04 1.94741e+02 3.51922e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57580e+04 -2.21261e+03 -2.57898e+05 5.83392e+02 -1.43079e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57455e+04 -8.73339e+04 1.75473e+06 2.98382e+02 -1.91610e+02 Constr. rmsd 3.05568e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48406999 vol min/aver 0.334! load imb.: force 9.9% pme mesh/force 1.098 Step Time 48407000 96814.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43213e+03 2.42337e+04 1.79977e+04 1.81876e+02 3.41273e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58202e+04 -1.61057e+03 -2.59105e+05 6.48308e+02 -1.43989e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46543e+04 -8.93348e+04 1.75463e+06 2.92541e+02 -1.42684e+02 Constr. rmsd 3.01819e-06 DD step 48407999 vol min/aver 0.360 load imb.: force 10.2% pme mesh/force 1.099 Step Time 48408000 96816.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30671e+03 2.43246e+04 1.78854e+04 2.07572e+02 3.53679e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59834e+04 -2.23481e+03 -2.58583e+05 6.22996e+02 -1.43951e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44290e+04 -8.95215e+04 1.75472e+06 2.91335e+02 2.30571e+02 Constr. rmsd 2.96311e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48408999 vol min/aver 0.369! load imb.: force 10.9% pme mesh/force 1.102 Step Time 48409000 96818.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52163e+03 2.43619e+04 1.81132e+04 2.10486e+02 3.45794e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56997e+04 -2.34789e+03 -2.57983e+05 6.41378e+02 -1.43325e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54922e+04 -8.78324e+04 1.75472e+06 2.97026e+02 -3.81251e+01 Constr. rmsd 2.97117e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48409999 vol min/aver 0.352! load imb.: force 9.4% pme mesh/force 1.081 Step Time 48410000 96820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38453e+03 2.40442e+04 1.82847e+04 2.11565e+02 3.57688e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56664e+04 -1.87857e+03 -2.58538e+05 6.02539e+02 -1.43646e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56275e+04 -8.80187e+04 1.75484e+06 2.97750e+02 2.26015e+02 Constr. rmsd 2.93853e-06 DD step 48410999 vol min/aver 0.353 load imb.: force 9.2% pme mesh/force 1.073 Step Time 48411000 96822.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47784e+03 2.43314e+04 1.80976e+04 2.07794e+02 3.46513e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56039e+04 -2.87991e+03 -2.57731e+05 5.84290e+02 -1.43842e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45547e+04 -8.92877e+04 1.75505e+06 2.92008e+02 -2.29529e+02 Constr. rmsd 2.89242e-06 DD step 48411999 vol min/aver 0.361 load imb.: force 9.8% pme mesh/force 1.090 Step Time 48412000 96824.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43103e+03 2.43094e+04 1.79990e+04 2.12103e+02 3.40908e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56474e+04 -2.50252e+03 -2.58924e+05 6.04511e+02 -1.44814e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42958e+04 -9.05186e+04 1.75509e+06 2.90622e+02 2.35080e+02 Constr. rmsd 2.93475e-06 DD step 48412999 vol min/aver 0.353 load imb.: force 10.5% pme mesh/force 1.091 Step Time 48413000 96826.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49231e+03 2.42220e+04 1.79654e+04 1.83424e+02 3.42959e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59066e+04 -2.34229e+03 -2.59238e+05 6.04694e+02 -1.44776e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44735e+04 -9.03024e+04 1.75518e+06 2.91573e+02 7.82755e+01 Constr. rmsd 2.92534e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48413999 vol min/aver 0.342! load imb.: force 8.9% pme mesh/force 1.090 Step Time 48414000 96828.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58207e+03 2.41737e+04 1.79597e+04 1.70492e+02 3.61077e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59467e+04 -2.15306e+03 -2.58866e+05 6.08916e+02 -1.43967e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58380e+04 -8.81290e+04 1.75517e+06 2.98877e+02 6.89371e+02 Constr. rmsd 3.08084e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48414999 vol min/aver 0.356! load imb.: force 10.8% pme mesh/force 1.103 Step Time 48415000 96830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50705e+03 2.39807e+04 1.80864e+04 2.09445e+02 3.51150e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60273e+04 -2.65301e+03 -2.58790e+05 5.87077e+02 -1.44533e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56078e+04 -8.89255e+04 1.75513e+06 2.97645e+02 -3.71124e+01 Constr. rmsd 3.06620e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48415999 vol min/aver 0.335! load imb.: force 9.4% pme mesh/force 1.099 Step Time 48416000 96832.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48084e+03 2.40618e+04 1.79666e+04 2.16605e+02 3.49680e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58302e+04 -2.10555e+03 -2.58949e+05 5.89181e+02 -1.44413e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52315e+04 -8.91812e+04 1.75537e+06 2.95631e+02 3.38543e+02 Constr. rmsd 3.00264e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48416999 vol min/aver 0.361! load imb.: force 10.4% pme mesh/force 1.071 Step Time 48417000 96834.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34793e+03 2.45504e+04 1.79676e+04 1.98919e+02 3.46595e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59416e+04 -1.94383e+03 -2.59135e+05 5.77088e+02 -1.44029e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52563e+04 -8.87728e+04 1.75518e+06 2.95763e+02 3.02091e+02 Constr. rmsd 2.93052e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48417999 vol min/aver 0.364! load imb.: force 9.6% pme mesh/force 1.100 Step Time 48418000 96836.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49016e+03 2.47252e+04 1.77575e+04 1.85309e+02 3.42152e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60521e+04 -3.05790e+03 -2.57858e+05 5.74232e+02 -1.43710e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49921e+04 -8.87181e+04 1.75515e+06 2.94349e+02 -5.54222e+02 Constr. rmsd 3.12003e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48418999 vol min/aver 0.377! load imb.: force 11.4% pme mesh/force 1.094 Step Time 48419000 96838.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43598e+03 2.46707e+04 1.79282e+04 2.28090e+02 3.42989e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58855e+04 -1.93046e+03 -2.59649e+05 6.20881e+02 -1.44380e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49978e+04 -8.93822e+04 1.75542e+06 2.94380e+02 3.45566e+02 Constr. rmsd 3.02662e-06 DD step 48419999 vol min/aver 0.363 load imb.: force 10.4% pme mesh/force 1.110 Step Time 48420000 96840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55477e+03 2.42054e+04 1.80128e+04 1.82896e+02 3.45268e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59940e+04 -2.16893e+03 -2.59278e+05 6.64414e+02 -1.44380e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52787e+04 -8.91017e+04 1.75547e+06 2.95883e+02 -4.77789e+01 Constr. rmsd 3.03229e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48420999 vol min/aver 0.342! load imb.: force 17.1% pme mesh/force 1.042 Step Time 48421000 96842.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59062e+03 2.45159e+04 1.78615e+04 1.87623e+02 3.43316e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60540e+04 -1.81598e+03 -2.59975e+05 5.98997e+02 -1.44549e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51190e+04 -8.94297e+04 1.75556e+06 2.95029e+02 1.42708e+02 Constr. rmsd 2.97887e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48421999 vol min/aver 0.346! load imb.: force 10.5% pme mesh/force 1.085 Step Time 48422000 96844.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61083e+03 2.40359e+04 1.78197e+04 1.65687e+02 3.43889e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61763e+04 -1.83988e+03 -2.59999e+05 6.07969e+02 -1.44984e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52378e+04 -8.97457e+04 1.75547e+06 2.95665e+02 -6.18597e+01 Constr. rmsd 2.94611e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48422999 vol min/aver 0.336! load imb.: force 9.4% pme mesh/force 1.088 Step Time 48423000 96846.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63822e+03 2.45840e+04 1.79111e+04 1.47933e+02 3.57507e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59791e+04 -2.44800e+03 -2.59134e+05 5.92334e+02 -1.44154e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56025e+04 -8.85519e+04 1.75551e+06 2.97616e+02 1.45205e+01 Constr. rmsd 2.97738e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48423999 vol min/aver 0.365! load imb.: force 10.9% pme mesh/force 1.088 Step Time 48424000 96848.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62797e+03 2.43908e+04 1.78877e+04 1.96973e+02 3.45020e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62959e+04 -2.67266e+03 -2.58299e+05 6.00758e+02 -1.43521e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58848e+04 -8.76365e+04 1.75549e+06 2.99128e+02 -3.37697e+02 Constr. rmsd 2.96041e-06 DD step 48424999 vol min/aver 0.334 load imb.: force 11.7% pme mesh/force 1.109 Step Time 48425000 96850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33355e+03 2.41200e+04 1.78153e+04 1.83022e+02 3.40301e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61471e+04 -2.43486e+03 -2.58597e+05 6.31874e+02 -1.44398e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53780e+04 -8.90204e+04 1.75552e+06 2.96415e+02 2.08363e+02 Constr. rmsd 2.95302e-06 DD step 48425999 vol min/aver 0.324 load imb.: force 11.6% pme mesh/force 1.059 Step Time 48426000 96852.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48851e+03 2.43922e+04 1.80229e+04 1.81099e+02 3.41288e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58517e+04 -2.31987e+03 -2.57865e+05 5.89044e+02 -1.43247e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58138e+04 -8.74332e+04 1.75552e+06 2.98747e+02 2.42673e+02 Constr. rmsd 2.94714e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48426999 vol min/aver 0.331! load imb.: force 10.1% pme mesh/force 1.109 Step Time 48427000 96854.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43393e+03 2.42174e+04 1.79254e+04 1.89209e+02 3.43097e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60636e+04 -2.23085e+03 -2.59020e+05 6.07318e+02 -1.44383e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54344e+04 -8.89486e+04 1.75553e+06 2.96717e+02 -4.93343e+02 Constr. rmsd 2.92795e-06 DD step 48427999 vol min/aver 0.323 load imb.: force 10.1% pme mesh/force 1.096 Step Time 48428000 96856.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64922e+03 2.43986e+04 1.80019e+04 1.91237e+02 3.42195e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58428e+04 -2.24045e+03 -2.58606e+05 6.18803e+02 -1.43721e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47303e+04 -8.89911e+04 1.75561e+06 2.92948e+02 -4.81745e+01 Constr. rmsd 2.94034e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48428999 vol min/aver 0.340! load imb.: force 11.3% pme mesh/force 1.105 Step Time 48429000 96858.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67922e+03 2.38871e+04 1.79033e+04 1.73761e+02 3.45449e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61384e+04 -1.92787e+03 -2.59161e+05 5.91827e+02 -1.44261e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48931e+04 -8.93676e+04 1.75567e+06 2.93820e+02 2.27935e+02 Constr. rmsd 2.99812e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48429999 vol min/aver 0.348! load imb.: force 10.3% pme mesh/force 1.100 Step Time 48430000 96860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60283e+03 2.42159e+04 1.79873e+04 1.82475e+02 3.43746e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58431e+04 -1.65793e+03 -2.59319e+05 6.19136e+02 -1.44089e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54834e+04 -8.86052e+04 1.75573e+06 2.96979e+02 1.28795e+02 Constr. rmsd 2.91908e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48430999 vol min/aver 0.336! load imb.: force 10.4% pme mesh/force 1.086 Step Time 48431000 96862.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47245e+03 2.44077e+04 1.80300e+04 2.01287e+02 3.52907e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59867e+04 -1.63498e+03 -2.59752e+05 6.56135e+02 -1.44104e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54436e+04 -8.86601e+04 1.75581e+06 2.96766e+02 3.51481e+02 Constr. rmsd 2.90813e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48431999 vol min/aver 0.338! load imb.: force 9.8% pme mesh/force 1.077 Step Time 48432000 96864.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58693e+03 2.43351e+04 1.81870e+04 1.93240e+02 3.48670e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59514e+04 -2.02115e+03 -2.59286e+05 5.95267e+02 -1.43971e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50743e+04 -8.88972e+04 1.75589e+06 2.94789e+02 1.31268e+02 Constr. rmsd 2.80762e-06 DD step 48432999 vol min/aver 0.341 load imb.: force 8.6% pme mesh/force 1.115 Step Time 48433000 96866.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54344e+03 2.44554e+04 1.78242e+04 1.76638e+02 3.40019e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59024e+04 -1.83828e+03 -2.59512e+05 6.12865e+02 -1.44436e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46456e+04 -8.97901e+04 1.75602e+06 2.92495e+02 -1.50012e+02 Constr. rmsd 2.87165e-06 DD step 48433999 vol min/aver 0.354 load imb.: force 9.3% pme mesh/force 1.092 Step Time 48434000 96868.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33763e+03 2.38242e+04 1.79142e+04 1.90455e+02 3.48160e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61222e+04 -1.79527e+03 -2.59517e+05 6.00763e+02 -1.44842e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52857e+04 -8.95560e+04 1.75605e+06 2.95921e+02 2.96013e+02 Constr. rmsd 3.00569e-06 DD step 48434999 vol min/aver 0.352 load imb.: force 11.8% pme mesh/force 1.087 Step Time 48435000 96870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48473e+03 2.43436e+04 1.80204e+04 2.04333e+02 3.47011e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62238e+04 -2.47509e+03 -2.59365e+05 6.14434e+02 -1.44479e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48454e+04 -8.96337e+04 1.75605e+06 2.93564e+02 2.49754e+02 Constr. rmsd 2.82852e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48435999 vol min/aver 0.371! load imb.: force 12.6% pme mesh/force 1.094 Step Time 48436000 96872.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32817e+03 2.39203e+04 1.79138e+04 1.56562e+02 3.43243e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61481e+04 -2.48668e+03 -2.59543e+05 6.65411e+02 -1.45464e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44732e+04 -9.09911e+04 1.75601e+06 2.91572e+02 -3.28034e+02 Constr. rmsd 2.93442e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48436999 vol min/aver 0.357! load imb.: force 12.1% pme mesh/force 1.058 Step Time 48437000 96874.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56269e+03 2.42804e+04 1.80061e+04 1.77963e+02 3.48606e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61914e+04 -2.76387e+03 -2.58502e+05 6.07008e+02 -1.43954e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53022e+04 -8.86522e+04 1.75597e+06 2.96009e+02 -6.61238e+02 Constr. rmsd 3.00152e-06 DD step 48437999 vol min/aver 0.360 load imb.: force 11.2% pme mesh/force 1.122 Step Time 48438000 96876.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41406e+03 2.43438e+04 1.79896e+04 1.83024e+02 3.45130e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56984e+04 -1.98860e+03 -2.59107e+05 6.27086e+02 -1.44389e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55852e+04 -8.88033e+04 1.75607e+06 2.97524e+02 3.72482e+02 Constr. rmsd 3.11827e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48438999 vol min/aver 0.347! load imb.: force 12.4% pme mesh/force 1.055 Step Time 48439000 96878.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48772e+03 2.45091e+04 1.79601e+04 2.30542e+02 3.58984e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59363e+04 -2.78902e+03 -2.58578e+05 6.34579e+02 -1.44019e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53229e+04 -8.86956e+04 1.75610e+06 2.96120e+02 9.95037e+01 Constr. rmsd 3.00262e-06 DD step 48439999 vol min/aver 0.323 load imb.: force 10.5% pme mesh/force 1.070 Step Time 48440000 96880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48810e+03 2.39771e+04 1.81629e+04 1.91437e+02 3.55288e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59348e+04 -2.33173e+03 -2.59426e+05 6.21725e+02 -1.44829e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50613e+04 -8.97678e+04 1.75612e+06 2.94720e+02 8.65547e+01 Constr. rmsd 2.95886e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48440999 vol min/aver 0.308! load imb.: force 11.1% pme mesh/force 1.074 Step Time 48441000 96882.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45453e+03 2.42624e+04 1.79471e+04 1.77758e+02 3.39839e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58364e+04 -2.26217e+03 -2.59102e+05 6.00416e+02 -1.44687e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48859e+04 -8.98009e+04 1.75614e+06 2.93781e+02 1.09374e+00 Constr. rmsd 2.96738e-06 DD step 48441999 vol min/aver 0.343 load imb.: force 10.3% pme mesh/force 1.113 Step Time 48442000 96884.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37204e+03 2.41827e+04 1.78855e+04 1.75864e+02 3.49385e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62235e+04 -2.09606e+03 -2.59614e+05 5.76007e+02 -1.44801e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49250e+04 -8.98756e+04 1.75624e+06 2.93990e+02 6.10266e+02 Constr. rmsd 2.97893e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48442999 vol min/aver 0.358! load imb.: force 11.2% pme mesh/force 1.149 Step Time 48443000 96886.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39521e+03 2.46050e+04 1.79761e+04 1.59272e+02 3.38200e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55377e+04 -2.30922e+03 -2.58836e+05 6.05472e+02 -1.44485e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48548e+04 -8.96298e+04 1.75629e+06 2.93614e+02 -2.30821e+02 Constr. rmsd 3.19367e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48443999 vol min/aver 0.350! load imb.: force 12.1% pme mesh/force 1.089 Step Time 48444000 96888.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65286e+03 2.49815e+04 1.80659e+04 1.64953e+02 3.44499e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57185e+04 -2.72977e+03 -2.57896e+05 6.17592e+02 -1.42979e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58858e+04 -8.70934e+04 1.75634e+06 2.99133e+02 -3.33873e+02 Constr. rmsd 2.99972e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48444999 vol min/aver 0.343! load imb.: force 10.1% pme mesh/force 1.085 Step Time 48445000 96890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45449e+03 2.42599e+04 1.78635e+04 1.61543e+02 3.39117e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57374e+04 -2.32301e+03 -2.58529e+05 5.79192e+02 -1.44405e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56263e+04 -8.87786e+04 1.75629e+06 2.97744e+02 -1.90134e+02 Constr. rmsd 3.10596e-06 DD step 48445999 vol min/aver 0.349 load imb.: force 12.5% pme mesh/force 1.153 Step Time 48446000 96892.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42352e+03 2.40810e+04 1.79676e+04 2.03554e+02 3.44226e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59881e+04 -2.44044e+03 -2.58986e+05 5.86108e+02 -1.44734e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52167e+04 -8.95170e+04 1.75619e+06 2.95551e+02 -1.37800e+02 Constr. rmsd 3.09893e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48446999 vol min/aver 0.351! load imb.: force 9.7% pme mesh/force 1.110 Step Time 48447000 96894.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46515e+03 2.42440e+04 1.79396e+04 1.66277e+02 3.49799e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59995e+04 -2.77688e+03 -2.58397e+05 5.83486e+02 -1.44278e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58748e+04 -8.84032e+04 1.75635e+06 2.99074e+02 -3.26566e+02 Constr. rmsd 3.14014e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48447999 vol min/aver 0.342! load imb.: force 9.8% pme mesh/force 1.114 Step Time 48448000 96896.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38810e+03 2.48017e+04 1.80776e+04 1.88074e+02 3.35384e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56788e+04 -1.92458e+03 -2.58790e+05 6.17258e+02 -1.43609e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61311e+04 -8.74780e+04 1.75634e+06 3.00446e+02 -3.85884e+01 Constr. rmsd 3.11388e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48448999 vol min/aver 0.315! load imb.: force 11.9% pme mesh/force 1.065 Step Time 48449000 96898.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35913e+03 2.42582e+04 1.79902e+04 1.80798e+02 3.55247e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60913e+04 -2.48880e+03 -2.59224e+05 6.37603e+02 -1.44643e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58106e+04 -8.88320e+04 1.75648e+06 2.98730e+02 -3.24625e+01 Constr. rmsd 3.13428e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48449999 vol min/aver 0.336! load imb.: force 10.3% pme mesh/force 1.134 Step Time 48450000 96900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67108e+03 2.45209e+04 1.79021e+04 1.93557e+02 3.52150e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59035e+04 -2.69718e+03 -2.58440e+05 6.44268e+02 -1.43780e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57313e+04 -8.80487e+04 1.75660e+06 2.98306e+02 1.89483e+02 Constr. rmsd 2.96587e-06 DD step 48450999 vol min/aver 0.326 load imb.: force 11.8% pme mesh/force 1.125 Step Time 48451000 96902.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52586e+03 2.42626e+04 1.78627e+04 1.65711e+02 3.53825e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59536e+04 -2.79002e+03 -2.58336e+05 6.31561e+02 -1.44186e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57566e+04 -8.84296e+04 1.75663e+06 2.98441e+02 2.48076e+02 Constr. rmsd 2.94649e-06 DD step 48451999 vol min/aver 0.329 load imb.: force 9.5% pme mesh/force 1.106 Step Time 48452000 96904.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37986e+03 2.39706e+04 1.79445e+04 1.63212e+02 3.45637e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57813e+04 -2.52599e+03 -2.59230e+05 6.04537e+02 -1.45456e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53854e+04 -9.00706e+04 1.75675e+06 2.96455e+02 2.07868e+02 Constr. rmsd 3.02108e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48452999 vol min/aver 0.330! load imb.: force 11.5% pme mesh/force 1.097 Step Time 48453000 96906.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34501e+03 2.36877e+04 1.79504e+04 1.88188e+02 3.68265e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61108e+04 -2.76774e+03 -2.59162e+05 5.92754e+02 -1.45373e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45371e+04 -9.08356e+04 1.75686e+06 2.91914e+02 4.42153e+02 Constr. rmsd 3.05593e-06 DD step 48453999 vol min/aver 0.335 load imb.: force 10.0% pme mesh/force 1.096 Step Time 48454000 96908.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69962e+03 2.43279e+04 1.80438e+04 1.84651e+02 3.45443e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59617e+04 -2.59878e+03 -2.59035e+05 5.90443e+02 -1.44371e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53113e+04 -8.90597e+04 1.75690e+06 2.96058e+02 -4.08447e+02 Constr. rmsd 3.20504e-06 DD step 48454999 vol min/aver 0.352 load imb.: force 9.6% pme mesh/force 1.133 Step Time 48455000 96910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55395e+03 2.49098e+04 1.78598e+04 2.05373e+02 3.40530e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56592e+04 -2.47594e+03 -2.59112e+05 5.78831e+02 -1.44415e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48391e+04 -8.95763e+04 1.75687e+06 2.93530e+02 1.19672e+01 Constr. rmsd 2.97142e-06 DD step 48455999 vol min/aver 0.354 load imb.: force 10.4% pme mesh/force 1.113 Step Time 48456000 96912.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51004e+03 2.39853e+04 1.81404e+04 1.79961e+02 3.61887e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61839e+04 -2.81323e+03 -2.59376e+05 6.48917e+02 -1.44921e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53227e+04 -8.95986e+04 1.75693e+06 2.96119e+02 -9.73885e+01 Constr. rmsd 2.87791e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48456999 vol min/aver 0.352! load imb.: force 11.6% pme mesh/force 1.074 Step Time 48457000 96914.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58081e+03 2.43452e+04 1.77323e+04 1.89845e+02 3.46071e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59753e+04 -2.60002e+03 -2.59625e+05 5.99905e+02 -1.45341e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50168e+04 -9.03239e+04 1.75694e+06 2.94482e+02 -2.31883e+02 Constr. rmsd 3.09690e-06 DD step 48457999 vol min/aver 0.347 load imb.: force 13.5% pme mesh/force 1.164 Step Time 48458000 96916.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59115e+03 2.43886e+04 1.79347e+04 1.67037e+02 3.45708e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60257e+04 -2.66983e+03 -2.58738e+05 5.65193e+02 -1.44278e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51128e+04 -8.91651e+04 1.75701e+06 2.94995e+02 2.31399e+02 Constr. rmsd 2.97992e-06 DD step 48458999 vol min/aver 0.336 load imb.: force 10.5% pme mesh/force 1.079 Step Time 48459000 96918.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60706e+03 2.41759e+04 1.79410e+04 1.62486e+02 3.54261e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60826e+04 -1.99575e+03 -2.59450e+05 5.80182e+02 -1.44354e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49545e+04 -8.93993e+04 1.75707e+06 2.94148e+02 -1.12905e+02 Constr. rmsd 2.95583e-06 DD step 48459999 vol min/aver 0.319 load imb.: force 8.5% pme mesh/force 1.091 Step Time 48460000 96920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57836e+03 2.41002e+04 1.79546e+04 2.47272e+02 3.45400e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59017e+04 -1.83833e+03 -2.59540e+05 6.29900e+02 -1.44512e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52778e+04 -8.92341e+04 1.75711e+06 2.95878e+02 2.29046e+02 Constr. rmsd 2.98008e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48460999 vol min/aver 0.345! load imb.: force 12.0% pme mesh/force 1.056 Step Time 48461000 96922.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37464e+03 2.38898e+04 1.78965e+04 1.72489e+02 3.41028e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58287e+04 -2.69554e+03 -2.58766e+05 6.28718e+02 -1.45260e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49899e+04 -9.02706e+04 1.75686e+06 2.94337e+02 -2.59887e+02 Constr. rmsd 2.97511e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48461999 vol min/aver 0.339! load imb.: force 10.0% pme mesh/force 1.061 Step Time 48462000 96924.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59364e+03 2.42715e+04 1.78599e+04 1.47450e+02 3.40634e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60308e+04 -2.01553e+03 -2.59518e+05 6.47539e+02 -1.44576e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55585e+04 -8.90177e+04 1.75697e+06 2.97381e+02 -8.09623e+01 Constr. rmsd 3.06618e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48462999 vol min/aver 0.316! load imb.: force 12.3% pme mesh/force 1.099 Step Time 48463000 96926.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61654e+03 2.42660e+04 1.80688e+04 2.06627e+02 3.49943e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60832e+04 -1.98440e+03 -2.58933e+05 6.06554e+02 -1.43570e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52508e+04 -8.83197e+04 1.75701e+06 2.95734e+02 1.46229e+02 Constr. rmsd 2.93856e-06 DD step 48463999 vol min/aver 0.330 load imb.: force 9.9% pme mesh/force 1.066 Step Time 48464000 96928.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40918e+03 2.40655e+04 1.81346e+04 1.94837e+02 3.46204e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60221e+04 -2.44764e+03 -2.59358e+05 6.67208e+02 -1.44851e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57329e+04 -8.91178e+04 1.75712e+06 2.98314e+02 -2.36077e+02 Constr. rmsd 2.95152e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48464999 vol min/aver 0.347! load imb.: force 8.9% pme mesh/force 1.097 Step Time 48465000 96930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44651e+03 2.42841e+04 1.80732e+04 2.06516e+02 3.38610e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60452e+04 -2.23626e+03 -2.59399e+05 6.41970e+02 -1.44551e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54977e+04 -8.90538e+04 1.75717e+06 2.97055e+02 2.91559e+02 Constr. rmsd 3.04264e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48465999 vol min/aver 0.331! load imb.: force 10.1% pme mesh/force 1.079 Step Time 48466000 96932.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63922e+03 2.43569e+04 1.80153e+04 1.54641e+02 3.47412e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60091e+04 -1.88779e+03 -2.59951e+05 6.29089e+02 -1.44561e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49032e+04 -8.96575e+04 1.75732e+06 2.93873e+02 3.12242e+02 Constr. rmsd 2.96170e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48466999 vol min/aver 0.344! load imb.: force 10.7% pme mesh/force 1.084 Step Time 48467000 96934.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63059e+03 2.46492e+04 1.79128e+04 2.06180e+02 3.43310e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61660e+04 -1.98014e+03 -2.59253e+05 6.61672e+02 -1.43573e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49133e+04 -8.86600e+04 1.75718e+06 2.93927e+02 7.27907e+01 Constr. rmsd 2.97777e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48467999 vol min/aver 0.331! load imb.: force 9.1% pme mesh/force 1.074 Step Time 48468000 96936.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47379e+03 2.42480e+04 1.80015e+04 2.00757e+02 3.42228e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59258e+04 -2.49059e+03 -2.59092e+05 6.16490e+02 -1.44694e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53171e+04 -8.93772e+04 1.75705e+06 2.96089e+02 -3.41856e+02 Constr. rmsd 3.06944e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48468999 vol min/aver 0.334! load imb.: force 9.2% pme mesh/force 1.108 Step Time 48469000 96938.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56935e+03 2.39035e+04 1.79930e+04 1.71584e+02 3.51499e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61517e+04 -2.59381e+03 -2.58689e+05 6.20934e+02 -1.44357e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54049e+04 -8.89524e+04 1.75698e+06 2.96559e+02 -1.36889e+02 Constr. rmsd 3.04273e-06 DD step 48469999 vol min/aver 0.341 load imb.: force 11.0% pme mesh/force 1.071 Step Time 48470000 96940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63599e+03 2.43300e+04 1.78931e+04 1.78314e+02 3.47752e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61301e+04 -2.12117e+03 -2.59522e+05 5.96981e+02 -1.44402e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53018e+04 -8.90998e+04 1.75720e+06 2.96007e+02 1.72375e+02 Constr. rmsd 2.96158e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48470999 vol min/aver 0.312! load imb.: force 11.9% pme mesh/force 1.063 Step Time 48471000 96942.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54847e+03 2.41557e+04 1.79438e+04 1.99979e+02 3.45308e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63396e+04 -2.09476e+03 -2.59146e+05 6.58901e+02 -1.43941e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52724e+04 -8.86689e+04 1.75706e+06 2.95849e+02 8.72176e+00 Constr. rmsd 3.07455e-06 DD step 48471999 vol min/aver 0.336 load imb.: force 11.1% pme mesh/force 1.082 Step Time 48472000 96944.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55829e+03 2.38778e+04 1.80862e+04 1.98381e+02 3.50069e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61659e+04 -2.20107e+03 -2.58941e+05 6.29650e+02 -1.44125e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51392e+04 -8.89856e+04 1.75704e+06 2.95137e+02 -2.72544e+02 Constr. rmsd 2.96516e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48472999 vol min/aver 0.349! load imb.: force 10.9% pme mesh/force 1.102 Step Time 48473000 96946.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26886e+03 2.41699e+04 1.79622e+04 2.08840e+02 3.49323e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59349e+04 -2.18103e+03 -2.58736e+05 6.33386e+02 -1.44246e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43742e+04 -8.98715e+04 1.75712e+06 2.91042e+02 1.69724e+02 Constr. rmsd 2.99597e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48473999 vol min/aver 0.328! load imb.: force 12.1% pme mesh/force 1.098 Step Time 48474000 96948.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47003e+03 2.41706e+04 1.78607e+04 2.10808e+02 3.41840e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58840e+04 -2.28699e+03 -2.59387e+05 6.42782e+02 -1.45017e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50601e+04 -8.99570e+04 1.75735e+06 2.94713e+02 -4.09597e+02 Constr. rmsd 3.07335e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48474999 vol min/aver 0.333! load imb.: force 11.4% pme mesh/force 1.093 Step Time 48475000 96950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50082e+03 2.42579e+04 1.79791e+04 2.24736e+02 3.41232e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57084e+04 -2.31810e+03 -2.58713e+05 5.73295e+02 -1.44375e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57030e+04 -8.86717e+04 1.75729e+06 2.98154e+02 2.32549e+01 Constr. rmsd 3.03333e-06 DD step 48475999 vol min/aver 0.348 load imb.: force 10.6% pme mesh/force 1.107 Step Time 48476000 96952.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51285e+03 2.40899e+04 1.80668e+04 1.72511e+02 3.55062e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61356e+04 -2.47118e+03 -2.58572e+05 5.62587e+02 -1.43952e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55254e+04 -8.84268e+04 1.75747e+06 2.97204e+02 1.35418e+02 Constr. rmsd 3.01523e-06 DD step 48476999 vol min/aver 0.352 load imb.: force 10.5% pme mesh/force 1.063 Step Time 48477000 96954.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62097e+03 2.43381e+04 1.81212e+04 2.04767e+02 3.32918e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59464e+04 -2.22984e+03 -2.59657e+05 6.12852e+02 -1.44713e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48445e+04 -8.98690e+04 1.75748e+06 2.93559e+02 -1.01108e+02 Constr. rmsd 2.95987e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48477999 vol min/aver 0.353! load imb.: force 11.0% pme mesh/force 1.066 Step Time 48478000 96956.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36490e+03 2.42426e+04 1.80833e+04 2.02905e+02 3.49277e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61227e+04 -1.95418e+03 -2.59929e+05 6.34975e+02 -1.44739e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48587e+04 -8.98799e+04 1.75751e+06 2.93635e+02 2.22849e+02 Constr. rmsd 2.99539e-06 DD step 48478999 vol min/aver 0.357 load imb.: force 7.8% pme mesh/force 1.077 Step Time 48479000 96958.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57773e+03 2.37885e+04 1.80898e+04 1.77733e+02 3.43742e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61708e+04 -1.43848e+03 -2.60472e+05 6.14665e+02 -1.45054e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45173e+04 -9.05363e+04 1.75763e+06 2.91808e+02 2.32119e+02 Constr. rmsd 3.20400e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48479999 vol min/aver 0.360! load imb.: force 10.1% pme mesh/force 1.099 Step Time 48480000 96960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52350e+03 2.42164e+04 1.80745e+04 1.66354e+02 3.43071e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59061e+04 -2.52086e+03 -2.58849e+05 5.64089e+02 -1.44488e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55453e+04 -8.89428e+04 1.75754e+06 2.97311e+02 1.41388e+01 Constr. rmsd 3.06744e-06 DD step 48480999 vol min/aver 0.337 load imb.: force 7.4% pme mesh/force 1.054 Step Time 48481000 96962.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52878e+03 2.45860e+04 1.81066e+04 2.09512e+02 3.52752e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58442e+04 -2.03599e+03 -2.58265e+05 6.29891e+02 -1.42868e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52797e+04 -8.75885e+04 1.75767e+06 2.95889e+02 9.95240e+01 Constr. rmsd 3.04386e-06 DD step 48481999 vol min/aver 0.346 load imb.: force 12.5% pme mesh/force 1.068 Step Time 48482000 96964.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49646e+03 2.42498e+04 1.79955e+04 1.86881e+02 3.47462e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60073e+04 -2.24927e+03 -2.59732e+05 6.40004e+02 -1.44931e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51680e+04 -8.97630e+04 1.75773e+06 2.95291e+02 -4.68530e+02 Constr. rmsd 3.02600e-06 DD step 48482999 vol min/aver 0.335 load imb.: force 8.8% pme mesh/force 1.088 Step Time 48483000 96966.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49092e+03 2.40905e+04 1.79438e+04 2.25303e+02 3.48014e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61516e+04 -2.34952e+03 -2.59563e+05 6.34826e+02 -1.44896e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48380e+04 -9.00576e+04 1.75771e+06 2.93525e+02 1.68577e+02 Constr. rmsd 3.04428e-06 DD step 48483999 vol min/aver 0.350 load imb.: force 10.5% pme mesh/force 1.075 Step Time 48484000 96968.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61339e+03 2.42255e+04 1.79548e+04 2.18912e+02 3.56839e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60821e+04 -2.68031e+03 -2.58332e+05 5.80005e+02 -1.43769e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53919e+04 -8.83769e+04 1.75785e+06 2.96490e+02 -1.83958e+02 Constr. rmsd 3.05191e-06 DD step 48484999 vol min/aver 0.349 load imb.: force 11.3% pme mesh/force 1.084 Step Time 48485000 96970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25754e+03 2.41971e+04 1.80535e+04 1.96450e+02 3.45267e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60098e+04 -2.02697e+03 -2.59185e+05 6.27705e+02 -1.44418e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50664e+04 -8.93512e+04 1.75786e+06 2.94747e+02 3.78865e+02 Constr. rmsd 3.02249e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48485999 vol min/aver 0.348! load imb.: force 8.8% pme mesh/force 1.094 Step Time 48486000 96972.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48142e+03 2.43512e+04 1.80036e+04 1.99815e+02 3.49022e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58548e+04 -2.10296e+03 -2.59131e+05 6.06882e+02 -1.44246e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48431e+04 -8.94030e+04 1.75796e+06 2.93552e+02 2.41671e+02 Constr. rmsd 2.92313e-06 DD step 48486999 vol min/aver 0.334 load imb.: force 9.8% pme mesh/force 1.088 Step Time 48487000 96974.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42585e+03 2.44315e+04 1.80695e+04 1.86345e+02 3.44324e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57586e+04 -2.27006e+03 -2.58778e+05 6.36598e+02 -1.44097e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49241e+04 -8.91725e+04 1.75787e+06 2.93986e+02 -2.16899e+01 Constr. rmsd 2.98939e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48487999 vol min/aver 0.355! load imb.: force 10.9% pme mesh/force 1.078 Step Time 48488000 96976.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38390e+03 2.40973e+04 1.80485e+04 1.92362e+02 3.39346e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57342e+04 -2.14041e+03 -2.59429e+05 6.44461e+02 -1.45075e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53939e+04 -8.96813e+04 1.75779e+06 2.96500e+02 4.76035e+01 Constr. rmsd 2.88989e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48488999 vol min/aver 0.367! load imb.: force 9.8% pme mesh/force 1.082 Step Time 48489000 96978.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62667e+03 2.44945e+04 1.81248e+04 1.75517e+02 3.40881e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55574e+04 -2.87145e+03 -2.58380e+05 6.13771e+02 -1.44250e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55683e+04 -8.86812e+04 1.75787e+06 2.97434e+02 -3.07010e+02 Constr. rmsd 3.01835e-06 DD step 48489999 vol min/aver 0.363 load imb.: force 15.6% pme mesh/force 1.073 Step Time 48490000 96980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52788e+03 2.40133e+04 1.80992e+04 1.75501e+02 3.60134e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56776e+04 -2.42137e+03 -2.58665e+05 6.27697e+02 -1.44364e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54029e+04 -8.89615e+04 1.75790e+06 2.96548e+02 6.12909e+02 Constr. rmsd 3.04141e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48490999 vol min/aver 0.373! load imb.: force 8.9% pme mesh/force 1.099 Step Time 48491000 96982.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58014e+03 2.43292e+04 1.79455e+04 1.93597e+02 3.55285e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60662e+04 -1.84320e+03 -2.58539e+05 6.19490e+02 -1.43095e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53439e+04 -8.77514e+04 1.75793e+06 2.96232e+02 6.48199e+02 Constr. rmsd 3.13011e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48491999 vol min/aver 0.340! load imb.: force 9.1% pme mesh/force 1.104 Step Time 48492000 96984.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52469e+03 2.42949e+04 1.80634e+04 1.69911e+02 3.42410e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57614e+04 -2.43428e+03 -2.57962e+05 6.25497e+02 -1.43532e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59521e+04 -8.75801e+04 1.75780e+06 2.99488e+02 3.98082e+01 Constr. rmsd 3.09101e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48492999 vol min/aver 0.337! load imb.: force 11.9% pme mesh/force 1.086 Step Time 48493000 96986.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40281e+03 2.41378e+04 1.79900e+04 1.95049e+02 3.53163e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57939e+04 -2.74546e+03 -2.58265e+05 6.67706e+02 -1.44292e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55333e+04 -8.87584e+04 1.75792e+06 2.97246e+02 3.92817e+02 Constr. rmsd 3.07135e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48493999 vol min/aver 0.345! load imb.: force 11.9% pme mesh/force 1.101 Step Time 48494000 96988.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55256e+03 2.41935e+04 1.82331e+04 1.86162e+02 3.50816e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59347e+04 -2.57849e+03 -2.58680e+05 6.71395e+02 -1.43979e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48392e+04 -8.91397e+04 1.75797e+06 2.93531e+02 -2.74789e+02 Constr. rmsd 2.91370e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48494999 vol min/aver 0.366! load imb.: force 7.0% pme mesh/force 1.115 Step Time 48495000 96990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54813e+03 2.41249e+04 1.79666e+04 1.86149e+02 3.40293e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58601e+04 -2.10016e+03 -2.59753e+05 6.44293e+02 -1.45120e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47201e+04 -9.04002e+04 1.75806e+06 2.92894e+02 -5.84261e+02 Constr. rmsd 2.94465e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48495999 vol min/aver 0.338! load imb.: force 10.6% pme mesh/force 1.092 Step Time 48496000 96992.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45902e+03 2.43682e+04 1.81016e+04 2.11687e+02 3.46564e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57109e+04 -2.48159e+03 -2.59085e+05 6.25731e+02 -1.44624e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51617e+04 -8.94622e+04 1.75825e+06 2.95257e+02 1.68629e+01 Constr. rmsd 2.88747e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48496999 vol min/aver 0.315! load imb.: force 11.6% pme mesh/force 1.082 Step Time 48497000 96994.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54968e+03 2.42810e+04 1.83033e+04 1.60719e+02 3.45195e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58696e+04 -2.12824e+03 -2.59398e+05 6.27044e+02 -1.44283e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47602e+04 -8.95225e+04 1.75816e+06 2.93108e+02 -3.39004e+02 Constr. rmsd 2.90708e-06 DD step 48497999 vol min/aver 0.327 load imb.: force 8.8% pme mesh/force 1.071 Step Time 48498000 96996.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59722e+03 2.40604e+04 1.79538e+04 1.95827e+02 3.33395e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59532e+04 -2.24778e+03 -2.59215e+05 6.67967e+02 -1.44700e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49633e+04 -8.97369e+04 1.75825e+06 2.94195e+02 3.40711e+02 Constr. rmsd 2.90313e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48498999 vol min/aver 0.330! load imb.: force 8.2% pme mesh/force 1.102 Step Time 48499000 96998.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47371e+03 2.37401e+04 1.81894e+04 2.01498e+02 3.41538e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60567e+04 -2.04329e+03 -2.59451e+05 6.39184e+02 -1.44778e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55746e+04 -8.92034e+04 1.75820e+06 2.97467e+02 2.01201e+02 Constr. rmsd 3.07551e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48499999 vol min/aver 0.299! load imb.: force 17.1% pme mesh/force 1.038 Step Time 48500000 97000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39784e+03 2.39852e+04 1.79397e+04 1.48421e+02 3.45845e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61151e+04 -2.15108e+03 -2.59188e+05 6.28077e+02 -1.44666e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51539e+04 -8.95123e+04 1.75828e+06 2.95216e+02 -1.69662e+02 Constr. rmsd 2.85933e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48500999 vol min/aver 0.319! load imb.: force 10.8% pme mesh/force 1.079 Step Time 48501000 97002.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28803e+03 2.39994e+04 1.80467e+04 1.81457e+02 3.45933e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60561e+04 -1.83115e+03 -2.59887e+05 6.25722e+02 -1.45062e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44142e+04 -9.06477e+04 1.75840e+06 2.91256e+02 4.14428e+02 Constr. rmsd 2.83934e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48501999 vol min/aver 0.333! load imb.: force 9.9% pme mesh/force 1.110 Step Time 48502000 97004.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66404e+03 2.41970e+04 1.81458e+04 1.99471e+02 3.56302e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60021e+04 -2.61308e+03 -2.58878e+05 6.24171e+02 -1.44096e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47240e+04 -8.93715e+04 1.75860e+06 2.92915e+02 3.04879e+02 Constr. rmsd 2.88982e-06 DD step 48502999 vol min/aver 0.322 load imb.: force 11.4% pme mesh/force 1.055 Step Time 48503000 97006.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49618e+03 2.42128e+04 1.80913e+04 1.72015e+02 3.43204e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59652e+04 -2.54935e+03 -2.58764e+05 6.56049e+02 -1.44287e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45511e+04 -8.97364e+04 1.75858e+06 2.91989e+02 -3.51822e+02 Constr. rmsd 2.97289e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48503999 vol min/aver 0.315! load imb.: force 12.6% pme mesh/force 1.060 Step Time 48504000 97008.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44202e+03 2.42641e+04 1.80989e+04 2.22808e+02 3.43556e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60003e+04 -2.48868e+03 -2.59281e+05 6.33629e+02 -1.44673e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50519e+04 -8.96209e+04 1.75867e+06 2.94670e+02 -3.03884e+02 Constr. rmsd 2.97785e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48504999 vol min/aver 0.306! load imb.: force 12.0% pme mesh/force 1.069 Step Time 48505000 97010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48827e+03 2.42991e+04 1.81400e+04 1.88695e+02 3.37113e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58896e+04 -2.55657e+03 -2.59419e+05 6.49796e+02 -1.44949e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48264e+04 -9.01223e+04 1.75870e+06 2.93462e+02 -1.55630e+02 Constr. rmsd 2.96076e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48505999 vol min/aver 0.305! load imb.: force 10.0% pme mesh/force 1.070 Step Time 48506000 97012.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68948e+03 2.41744e+04 1.81167e+04 1.81380e+02 3.47901e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61735e+04 -2.54627e+03 -2.59108e+05 6.19109e+02 -1.44221e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56093e+04 -8.86116e+04 1.75877e+06 2.97653e+02 -1.21536e+01 Constr. rmsd 3.16909e-06 DD step 48506999 vol min/aver 0.329 load imb.: force 12.1% pme mesh/force 1.044 Step Time 48507000 97014.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51532e+03 2.42761e+04 1.79943e+04 2.01944e+02 3.49564e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63233e+04 -2.49497e+03 -2.59673e+05 6.28015e+02 -1.44734e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45842e+04 -9.01494e+04 1.75890e+06 2.92166e+02 1.14837e+02 Constr. rmsd 3.01332e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48507999 vol min/aver 0.317! load imb.: force 12.6% pme mesh/force 1.045 Step Time 48508000 97016.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38434e+03 2.38868e+04 1.80438e+04 1.83168e+02 3.47129e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60999e+04 -2.47582e+03 -2.59245e+05 6.06926e+02 -1.45044e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53718e+04 -8.96724e+04 1.75884e+06 2.96382e+02 3.73571e+02 Constr. rmsd 3.13493e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48508999 vol min/aver 0.355! load imb.: force 12.5% pme mesh/force 1.089 Step Time 48509000 97018.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34181e+03 2.39976e+04 1.81437e+04 1.69343e+02 3.43281e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61251e+04 -2.40121e+03 -2.59537e+05 6.20283e+02 -1.45108e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51635e+04 -8.99445e+04 1.75885e+06 2.95267e+02 -1.57985e+02 Constr. rmsd 2.93760e-06 DD step 48509999 vol min/aver 0.352 load imb.: force 9.2% pme mesh/force 1.079 Step Time 48510000 97020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38879e+03 2.39099e+04 1.82575e+04 1.99105e+02 3.57484e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64337e+04 -2.35699e+03 -2.59770e+05 6.00470e+02 -1.44763e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42146e+04 -9.05482e+04 1.75892e+06 2.90188e+02 6.79675e+01 Constr. rmsd 2.87773e-06 DD step 48510999 vol min/aver 0.367 load imb.: force 9.3% pme mesh/force 1.075 Step Time 48511000 97022.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42028e+03 2.39848e+04 1.78879e+04 1.77417e+02 3.48912e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63852e+04 -2.01713e+03 -2.59911e+05 5.74191e+02 -1.45009e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51759e+04 -8.98332e+04 1.75874e+06 2.95333e+02 2.73445e+02 Constr. rmsd 3.03286e-06 DD step 48511999 vol min/aver 0.351 load imb.: force 10.4% pme mesh/force 1.053 Step Time 48512000 97024.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35609e+03 2.41365e+04 1.79933e+04 1.68389e+02 3.42423e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59435e+04 -2.25838e+03 -2.58898e+05 6.25770e+02 -1.44509e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51340e+04 -8.93748e+04 1.75877e+06 2.95109e+02 3.87946e+02 Constr. rmsd 3.09350e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48512999 vol min/aver 0.340! load imb.: force 9.8% pme mesh/force 1.103 Step Time 48513000 97026.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53759e+03 2.40955e+04 1.81040e+04 1.99952e+02 3.37653e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60071e+04 -2.49821e+03 -2.58650e+05 6.26942e+02 -1.44201e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49233e+04 -8.92778e+04 1.75877e+06 2.93981e+02 -6.61424e+02 Constr. rmsd 3.00559e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48513999 vol min/aver 0.323! load imb.: force 9.0% pme mesh/force 1.101 Step Time 48514000 97028.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57677e+03 2.46397e+04 1.81132e+04 1.93272e+02 3.39014e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60975e+04 -2.53338e+03 -2.58279e+05 6.45044e+02 -1.43156e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62903e+04 -8.68661e+04 1.75883e+06 3.01298e+02 -4.57523e+02 Constr. rmsd 3.18705e-06 DD step 48514999 vol min/aver 0.339 load imb.: force 14.1% pme mesh/force 1.082 Step Time 48515000 97030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61662e+03 2.44026e+04 1.82085e+04 1.53236e+02 3.44783e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58459e+04 -2.97115e+03 -2.57753e+05 6.49456e+02 -1.43400e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58744e+04 -8.75259e+04 1.75898e+06 2.99072e+02 -7.03093e+02 Constr. rmsd 3.16133e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48515999 vol min/aver 0.330! load imb.: force 10.0% pme mesh/force 1.065 Step Time 48516000 97032.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59051e+03 2.45918e+04 1.81525e+04 1.98898e+02 3.56970e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59215e+04 -1.97104e+03 -2.58459e+05 6.18571e+02 -1.42786e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50978e+04 -8.76884e+04 1.75901e+06 2.94915e+02 8.65812e+02 Constr. rmsd 3.06437e-06 DD step 48516999 vol min/aver 0.350 load imb.: force 7.8% pme mesh/force 1.079 Step Time 48517000 97034.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45460e+03 2.45594e+04 1.78729e+04 1.73299e+02 3.42293e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59231e+04 -2.58543e+03 -2.58975e+05 6.20551e+02 -1.44534e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52757e+04 -8.92582e+04 1.75901e+06 2.95867e+02 -3.66026e+02 Constr. rmsd 3.00891e-06 DD step 48517999 vol min/aver 0.334 load imb.: force 9.8% pme mesh/force 1.093 Step Time 48518000 97036.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58240e+03 2.44836e+04 1.81822e+04 2.14753e+02 3.41769e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58418e+04 -2.53347e+03 -2.58529e+05 6.51660e+02 -1.43689e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56314e+04 -8.80573e+04 1.75908e+06 2.97771e+02 -5.70465e+02 Constr. rmsd 3.12244e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48518999 vol min/aver 0.318! load imb.: force 10.8% pme mesh/force 1.049 Step Time 48519000 97038.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26828e+03 2.42363e+04 1.81505e+04 1.64251e+02 3.54615e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59531e+04 -2.11687e+03 -2.59432e+05 6.39404e+02 -1.44590e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49244e+04 -8.96660e+04 1.75908e+06 2.93987e+02 3.88857e+02 Constr. rmsd 3.09166e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48519999 vol min/aver 0.319! load imb.: force 9.8% pme mesh/force 1.069 Step Time 48520000 97040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35396e+03 2.40487e+04 1.82000e+04 1.92337e+02 3.55292e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59645e+04 -2.67274e+03 -2.59187e+05 5.80601e+02 -1.44967e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53531e+04 -8.96140e+04 1.75918e+06 2.96281e+02 1.99514e+01 Constr. rmsd 2.95537e-06 DD step 48520999 vol min/aver 0.298 load imb.: force 9.6% pme mesh/force 1.057 Step Time 48521000 97042.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46204e+03 2.45650e+04 1.81697e+04 1.50953e+02 3.47729e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56568e+04 -2.63386e+03 -2.58366e+05 6.48867e+02 -1.43870e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47153e+04 -8.91544e+04 1.75911e+06 2.92868e+02 2.91980e+01 Constr. rmsd 2.91473e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48521999 vol min/aver 0.298! load imb.: force 10.2% pme mesh/force 1.070 Step Time 48522000 97044.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46734e+03 2.40159e+04 1.79789e+04 1.54901e+02 3.46573e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58570e+04 -2.16863e+03 -2.59221e+05 6.58556e+02 -1.44792e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52146e+04 -8.95769e+04 1.75921e+06 2.95540e+02 -7.02504e+01 Constr. rmsd 2.97782e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48522999 vol min/aver 0.303! load imb.: force 12.8% pme mesh/force 1.072 Step Time 48523000 97046.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44099e+03 2.41663e+04 1.81851e+04 1.88714e+02 3.32384e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56335e+04 -2.44074e+03 -2.58840e+05 6.07650e+02 -1.44734e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50474e+04 -8.96869e+04 1.75909e+06 2.94645e+02 -3.89891e+02 Constr. rmsd 2.98600e-06 DD step 48523999 vol min/aver 0.313 load imb.: force 14.2% pme mesh/force 1.054 Step Time 48524000 97048.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49756e+03 2.42323e+04 1.82070e+04 1.85161e+02 3.34687e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58321e+04 -2.32481e+03 -2.59111e+05 6.53513e+02 -1.44482e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47810e+04 -8.97008e+04 1.75916e+06 2.93219e+02 -2.28940e+02 Constr. rmsd 2.86162e-06 DD step 48524999 vol min/aver 0.309 load imb.: force 10.6% pme mesh/force 1.076 Step Time 48525000 97050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57209e+03 2.39103e+04 1.81005e+04 1.75515e+02 3.42231e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55529e+04 -1.92802e+03 -2.59596e+05 6.46445e+02 -1.45144e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52584e+04 -8.98851e+04 1.75914e+06 2.95775e+02 -3.66315e+02 Constr. rmsd 2.94694e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48525999 vol min/aver 0.306! load imb.: force 14.3% pme mesh/force 1.061 Step Time 48526000 97052.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68521e+03 2.43455e+04 1.80728e+04 1.91497e+02 3.34141e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55164e+04 -2.60987e+03 -2.57986e+05 6.35607e+02 -1.43808e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51450e+04 -8.86625e+04 1.75938e+06 2.95168e+02 -6.19666e+02 Constr. rmsd 2.87809e-06 DD step 48526999 vol min/aver 0.305 load imb.: force 10.1% pme mesh/force 1.119 Step Time 48527000 97054.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52518e+03 2.41409e+04 1.80604e+04 1.89035e+02 3.45521e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59674e+04 -1.66031e+03 -2.59200e+05 6.54505e+02 -1.43867e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52937e+04 -8.85735e+04 1.75927e+06 2.95964e+02 4.30464e+02 Constr. rmsd 3.08192e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48527999 vol min/aver 0.310! load imb.: force 11.6% pme mesh/force 1.069 Step Time 48528000 97056.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69770e+03 2.43673e+04 1.80897e+04 1.62492e+02 3.49004e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60033e+04 -2.31407e+03 -2.58732e+05 6.23723e+02 -1.43611e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54441e+04 -8.81674e+04 1.75942e+06 2.96769e+02 -1.25055e+02 Constr. rmsd 3.08448e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48528999 vol min/aver 0.321! load imb.: force 10.5% pme mesh/force 1.082 Step Time 48529000 97058.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64369e+03 2.45210e+04 1.80636e+04 1.78597e+02 3.45501e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58838e+04 -1.91157e+03 -2.58909e+05 6.24530e+02 -1.43451e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55345e+04 -8.79163e+04 1.75942e+06 2.97253e+02 1.35317e+02 Constr. rmsd 3.10923e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48529999 vol min/aver 0.336! load imb.: force 8.8% pme mesh/force 1.089 Step Time 48530000 97060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58910e+03 2.43134e+04 1.80251e+04 2.18639e+02 3.29130e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57923e+04 -2.10233e+03 -2.58580e+05 6.69743e+02 -1.43783e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54771e+04 -8.83059e+04 1.75936e+06 2.96945e+02 -1.48442e+02 Constr. rmsd 3.16875e-06 DD step 48530999 vol min/aver 0.306 load imb.: force 11.3% pme mesh/force 1.095 Step Time 48531000 97062.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59309e+03 2.41735e+04 1.80471e+04 1.94452e+02 3.44638e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58936e+04 -2.54867e+03 -2.58454e+05 6.23395e+02 -1.44031e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52241e+04 -8.88071e+04 1.75939e+06 2.95591e+02 -3.78827e+02 Constr. rmsd 3.01635e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48531999 vol min/aver 0.323! load imb.: force 12.6% pme mesh/force 1.100 Step Time 48532000 97064.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62408e+03 2.42972e+04 1.78921e+04 1.74848e+02 3.40086e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60168e+04 -1.61476e+03 -2.59827e+05 6.47808e+02 -1.44388e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49496e+04 -8.94388e+04 1.75952e+06 2.94122e+02 -8.28700e+01 Constr. rmsd 2.96794e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48532999 vol min/aver 0.310! load imb.: force 12.3% pme mesh/force 1.091 Step Time 48533000 97066.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51687e+03 2.44194e+04 1.78977e+04 2.11800e+02 3.41377e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58392e+04 -2.43570e+03 -2.58846e+05 6.64703e+02 -1.44318e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51048e+04 -8.92133e+04 1.75961e+06 2.94952e+02 -2.97019e+02 Constr. rmsd 3.02892e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48533999 vol min/aver 0.315! load imb.: force 12.2% pme mesh/force 1.097 Step Time 48534000 97068.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56612e+03 2.46446e+04 1.80685e+04 2.02838e+02 3.41936e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59161e+04 -2.48471e+03 -2.58719e+05 6.52725e+02 -1.43733e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57659e+04 -8.79675e+04 1.75967e+06 2.98491e+02 -1.46447e+02 Constr. rmsd 2.83838e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48534999 vol min/aver 0.283! load imb.: force 13.6% pme mesh/force 1.096 Step Time 48535000 97070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52878e+03 2.49146e+04 1.80661e+04 2.12122e+02 3.48991e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59130e+04 -2.49584e+03 -2.57489e+05 6.31574e+02 -1.42229e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60679e+04 -8.61609e+04 1.75956e+06 3.00108e+02 5.51531e+02 Constr. rmsd 3.11109e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48535999 vol min/aver 0.312! load imb.: force 11.4% pme mesh/force 1.072 Step Time 48536000 97072.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48450e+03 2.42366e+04 1.79795e+04 1.82722e+02 3.35702e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61024e+04 -1.87757e+03 -2.59302e+05 6.11507e+02 -1.44225e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61491e+04 -8.80762e+04 1.75955e+06 3.00542e+02 4.84521e+01 Constr. rmsd 3.06059e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48536999 vol min/aver 0.307! load imb.: force 11.0% pme mesh/force 1.092 Step Time 48537000 97074.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59436e+03 2.39779e+04 1.78166e+04 1.98343e+02 3.56074e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61222e+04 -1.83227e+03 -2.59664e+05 6.35561e+02 -1.44590e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45545e+04 -9.00358e+04 1.75954e+06 2.92007e+02 8.94489e+01 Constr. rmsd 2.86305e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48537999 vol min/aver 0.303! load imb.: force 11.5% pme mesh/force 1.053 Step Time 48538000 97076.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42257e+03 2.42700e+04 1.78350e+04 1.69867e+02 3.37484e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59711e+04 -2.95554e+03 -2.57831e+05 6.09146e+02 -1.44134e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51436e+04 -8.89906e+04 1.75963e+06 2.95160e+02 1.42884e+02 Constr. rmsd 3.13256e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48538999 vol min/aver 0.291! load imb.: force 11.3% pme mesh/force 1.115 Step Time 48539000 97078.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51824e+03 2.43728e+04 1.79872e+04 2.21716e+02 3.49637e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62758e+04 -1.93444e+03 -2.59155e+05 6.15393e+02 -1.43601e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54188e+04 -8.81826e+04 1.75978e+06 2.96633e+02 1.19380e+02 Constr. rmsd 2.85458e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48539999 vol min/aver 0.291! load imb.: force 9.6% pme mesh/force 1.088 Step Time 48540000 97080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57550e+03 2.40618e+04 1.80223e+04 1.93044e+02 3.46851e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62172e+04 -2.33337e+03 -2.59013e+05 6.05084e+02 -1.44203e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54850e+04 -8.87184e+04 1.75979e+06 2.96988e+02 -3.77824e+02 Constr. rmsd 2.97271e-06 DD step 48540999 vol min/aver 0.301 load imb.: force 10.7% pme mesh/force 1.051 Step Time 48541000 97082.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67958e+03 2.43076e+04 1.80642e+04 1.81821e+02 3.44312e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59163e+04 -2.73446e+03 -2.58042e+05 6.79001e+02 -1.43505e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55816e+04 -8.79234e+04 1.75987e+06 2.97505e+02 -4.46513e+02 Constr. rmsd 2.96023e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48541999 vol min/aver 0.307! load imb.: force 10.3% pme mesh/force 1.091 Step Time 48542000 97084.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60680e+03 2.42506e+04 1.79493e+04 1.88596e+02 3.55279e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61601e+04 -2.18696e+03 -2.58675e+05 6.37125e+02 -1.43516e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55160e+04 -8.80004e+04 1.75988e+06 2.97154e+02 4.07846e+02 Constr. rmsd 3.05463e-06 DD step 48542999 vol min/aver 0.325 load imb.: force 9.5% pme mesh/force 1.093 Step Time 48543000 97086.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51277e+03 2.43059e+04 1.79392e+04 2.30273e+02 3.48846e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60146e+04 -2.35332e+03 -2.58206e+05 6.57359e+02 -1.43411e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55654e+04 -8.78457e+04 1.75990e+06 2.97418e+02 1.30752e+02 Constr. rmsd 3.20604e-06 DD step 48543999 vol min/aver 0.296 load imb.: force 9.4% pme mesh/force 1.082 Step Time 48544000 97088.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48190e+03 2.42487e+04 1.79554e+04 2.05505e+02 3.40813e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59222e+04 -2.43150e+03 -2.58223e+05 6.32347e+02 -1.43800e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54772e+04 -8.83228e+04 1.75992e+06 2.96946e+02 -8.54751e+00 Constr. rmsd 3.07921e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48544999 vol min/aver 0.311! load imb.: force 12.9% pme mesh/force 1.059 Step Time 48545000 97090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59423e+03 2.41505e+04 1.78664e+04 1.54318e+02 3.39677e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61762e+04 -1.99240e+03 -2.58488e+05 5.91852e+02 -1.43551e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55756e+04 -8.79750e+04 1.76005e+06 2.97472e+02 -3.65861e+02 Constr. rmsd 3.07196e-06 DD step 48545999 vol min/aver 0.321 load imb.: force 10.4% pme mesh/force 1.081 Step Time 48546000 97092.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36877e+03 2.45813e+04 1.79989e+04 1.76420e+02 3.43634e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61185e+04 -2.08728e+03 -2.59043e+05 6.19318e+02 -1.43830e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54365e+04 -8.83938e+04 1.76025e+06 2.96728e+02 -7.59372e+01 Constr. rmsd 3.05691e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48546999 vol min/aver 0.313! load imb.: force 9.8% pme mesh/force 1.051 Step Time 48547000 97094.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42843e+03 2.45053e+04 1.81117e+04 2.01752e+02 3.37977e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59239e+04 -3.50228e+03 -2.57335e+05 6.76671e+02 -1.43610e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53790e+04 -8.82310e+04 1.76017e+06 2.96420e+02 -7.46686e+02 Constr. rmsd 2.99457e-06 DD step 48547999 vol min/aver 0.305 load imb.: force 11.3% pme mesh/force 1.095 Step Time 48548000 97096.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59540e+03 2.45224e+04 1.81830e+04 2.00319e+02 3.45043e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61648e+04 -2.65555e+03 -2.58244e+05 6.55522e+02 -1.43127e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57443e+04 -8.73830e+04 1.76031e+06 2.98376e+02 5.33291e+01 Constr. rmsd 3.01903e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48548999 vol min/aver 0.328! load imb.: force 11.0% pme mesh/force 1.060 Step Time 48549000 97098.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36467e+03 2.43560e+04 1.80488e+04 1.64153e+02 3.40481e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60327e+04 -2.02171e+03 -2.59330e+05 6.29194e+02 -1.44351e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51189e+04 -8.92320e+04 1.76036e+06 2.95028e+02 -5.36525e+01 Constr. rmsd 2.97715e-06 DD step 48549999 vol min/aver 0.318 load imb.: force 10.3% pme mesh/force 1.096 Step Time 48550000 97100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39837e+03 2.42138e+04 1.79372e+04 1.37685e+02 3.39277e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61698e+04 -1.50805e+03 -2.60591e+05 6.65672e+02 -1.45184e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45057e+04 -9.06780e+04 1.76043e+06 2.91746e+02 -2.42164e+02 Constr. rmsd 3.02715e-06 DD step 48550999 vol min/aver 0.301 load imb.: force 13.0% pme mesh/force 1.089 Step Time 48551000 97102.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38897e+03 2.42863e+04 1.80445e+04 1.86276e+02 3.41812e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59988e+04 -1.61598e+03 -2.60460e+05 6.43004e+02 -1.45110e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48433e+04 -9.02663e+04 1.76041e+06 2.93553e+02 3.42666e+02 Constr. rmsd 2.97768e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48551999 vol min/aver 0.314! load imb.: force 9.5% pme mesh/force 1.063 Step Time 48552000 97104.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47488e+03 2.44079e+04 1.78568e+04 1.91872e+02 3.43282e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58444e+04 -2.70058e+03 -2.58033e+05 6.08703e+02 -1.43916e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53728e+04 -8.85433e+04 1.76038e+06 2.96387e+02 -9.73271e+01 Constr. rmsd 3.00547e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48552999 vol min/aver 0.318! load imb.: force 13.0% pme mesh/force 1.100 Step Time 48553000 97106.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51943e+03 2.42127e+04 1.80128e+04 2.31952e+02 3.53224e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60400e+04 -1.47502e+03 -2.59972e+05 6.21440e+02 -1.44276e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49741e+04 -8.93024e+04 1.76054e+06 2.94253e+02 4.84267e+00 Constr. rmsd 2.92463e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48553999 vol min/aver 0.350! load imb.: force 10.3% pme mesh/force 1.079 Step Time 48554000 97108.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40312e+03 2.42248e+04 1.78863e+04 2.23992e+02 3.47728e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62377e+04 -2.13799e+03 -2.59239e+05 6.37025e+02 -1.44287e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47316e+04 -8.95553e+04 1.76042e+06 2.92955e+02 3.55779e+02 Constr. rmsd 2.91816e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48554999 vol min/aver 0.343! load imb.: force 9.2% pme mesh/force 1.081 Step Time 48555000 97110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37164e+03 2.41717e+04 1.80216e+04 1.55060e+02 3.45728e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61299e+04 -1.90104e+03 -2.59805e+05 6.78482e+02 -1.44720e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50823e+04 -8.96377e+04 1.76058e+06 2.94832e+02 4.03347e+02 Constr. rmsd 2.98924e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48555999 vol min/aver 0.352! load imb.: force 9.3% pme mesh/force 1.073 Step Time 48556000 97112.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30928e+03 2.41788e+04 1.80952e+04 2.49656e+02 3.51658e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60055e+04 -2.38661e+03 -2.59557e+05 6.33882e+02 -1.44955e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46486e+04 -9.03067e+04 1.76059e+06 2.92511e+02 2.51500e+02 Constr. rmsd 2.98441e-06 DD step 48556999 vol min/aver 0.338 load imb.: force 11.7% pme mesh/force 1.115 Step Time 48557000 97114.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27490e+03 2.42467e+04 1.80620e+04 1.83814e+02 3.46330e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61455e+04 -2.09120e+03 -2.59271e+05 6.26313e+02 -1.44360e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50251e+04 -8.93350e+04 1.76064e+06 2.94526e+02 4.53590e+02 Constr. rmsd 2.94933e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48557999 vol min/aver 0.343! load imb.: force 13.1% pme mesh/force 1.058 Step Time 48558000 97116.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38469e+03 2.45513e+04 1.79536e+04 1.66739e+02 3.34526e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58839e+04 -2.35628e+03 -2.59647e+05 6.02375e+02 -1.45115e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52191e+04 -8.98963e+04 1.76067e+06 2.95565e+02 5.03233e+01 Constr. rmsd 2.97134e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48558999 vol min/aver 0.344! load imb.: force 9.9% pme mesh/force 1.089 Step Time 48559000 97118.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45808e+03 2.44612e+04 1.80569e+04 1.49980e+02 3.34030e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57622e+04 -1.16598e+03 -2.60813e+05 6.21827e+02 -1.45128e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56316e+04 -8.94964e+04 1.76073e+06 2.97772e+02 4.79218e+02 Constr. rmsd 3.03000e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48559999 vol min/aver 0.339! load imb.: force 10.9% pme mesh/force 1.080 Step Time 48560000 97120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45102e+03 2.46918e+04 1.80249e+04 2.01015e+02 3.44271e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59375e+04 -1.88998e+03 -2.59694e+05 6.10632e+02 -1.44224e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53019e+04 -8.89220e+04 1.76080e+06 2.96007e+02 5.69599e+01 Constr. rmsd 3.14195e-06 DD step 48560999 vol min/aver 0.330 load imb.: force 13.2% pme mesh/force 1.043 Step Time 48561000 97122.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38188e+03 2.41300e+04 1.79954e+04 1.96501e+02 3.51154e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60725e+04 -2.12686e+03 -2.59622e+05 6.08773e+02 -1.44852e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55213e+04 -8.93306e+04 1.76082e+06 2.97182e+02 1.05804e+02 Constr. rmsd 3.11819e-06 DD step 48561999 vol min/aver 0.311 load imb.: force 13.1% pme mesh/force 1.041 Step Time 48562000 97124.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55313e+03 2.42046e+04 1.80192e+04 1.74187e+02 3.37991e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60140e+04 -2.44512e+03 -2.58582e+05 6.21543e+02 -1.44060e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57783e+04 -8.82820e+04 1.76082e+06 2.98557e+02 6.08507e+01 Constr. rmsd 3.13032e-06 DD step 48562999 vol min/aver 0.332 load imb.: force 13.1% pme mesh/force 1.091 Step Time 48563000 97126.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33327e+03 2.40682e+04 1.79201e+04 1.96701e+02 3.41835e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59274e+04 -2.66379e+03 -2.58425e+05 5.97879e+02 -1.44627e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51715e+04 -8.94552e+04 1.76080e+06 2.95310e+02 1.23072e+01 Constr. rmsd 2.98306e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48563999 vol min/aver 0.345! load imb.: force 11.8% pme mesh/force 1.059 Step Time 48564000 97128.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45271e+03 2.44463e+04 1.79872e+04 2.00880e+02 3.49639e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60819e+04 -2.66027e+03 -2.58297e+05 6.31624e+02 -1.43660e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52133e+04 -8.84471e+04 1.76085e+06 2.95533e+02 2.61876e+02 Constr. rmsd 2.93064e-06 DD step 48564999 vol min/aver 0.339 load imb.: force 10.3% pme mesh/force 1.076 Step Time 48565000 97130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44955e+03 2.41436e+04 1.82066e+04 2.01664e+02 3.44310e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60718e+04 -2.66626e+03 -2.59094e+05 6.02786e+02 -1.44641e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50138e+04 -8.96276e+04 1.76111e+06 2.94465e+02 1.50502e+02 Constr. rmsd 2.87981e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48565999 vol min/aver 0.322! load imb.: force 14.1% pme mesh/force 1.063 Step Time 48566000 97132.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55125e+03 2.41199e+04 1.81282e+04 1.64291e+02 3.53684e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59171e+04 -1.76394e+03 -2.60221e+05 6.02266e+02 -1.44965e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43688e+04 -9.05962e+04 1.76111e+06 2.91013e+02 1.14532e+02 Constr. rmsd 2.92100e-06 DD step 48566999 vol min/aver 0.350 load imb.: force 10.6% pme mesh/force 1.086 Step Time 48567000 97134.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55553e+03 2.40157e+04 1.81585e+04 2.09104e+02 3.58005e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61340e+04 -2.49813e+03 -2.58979e+05 6.13907e+02 -1.44210e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55593e+04 -8.86508e+04 1.76092e+06 2.97385e+02 -1.07087e+02 Constr. rmsd 2.97428e-06 DD step 48567999 vol min/aver 0.361 load imb.: force 9.5% pme mesh/force 1.128 Step Time 48568000 97136.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34420e+03 2.44445e+04 1.79416e+04 1.63760e+02 3.49178e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60668e+04 -1.86353e+03 -2.59317e+05 6.07090e+02 -1.44120e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55055e+04 -8.86150e+04 1.76094e+06 2.97097e+02 1.66477e+02 Constr. rmsd 3.10705e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48568999 vol min/aver 0.338! load imb.: force 12.6% pme mesh/force 1.046 Step Time 48569000 97138.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69131e+03 2.44127e+04 1.80086e+04 2.12549e+02 3.37338e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60092e+04 -1.70178e+03 -2.59338e+05 6.26279e+02 -1.43705e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56857e+04 -8.80195e+04 1.76100e+06 2.98062e+02 1.40517e+02 Constr. rmsd 2.97653e-06 DD step 48569999 vol min/aver 0.361 load imb.: force 10.3% pme mesh/force 1.098 Step Time 48570000 97140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68027e+03 2.43617e+04 1.80807e+04 1.86031e+02 3.37716e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60827e+04 -2.36254e+03 -2.58907e+05 5.98983e+02 -1.43902e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50479e+04 -8.88538e+04 1.76114e+06 2.94648e+02 9.98209e+01 Constr. rmsd 2.92410e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48570999 vol min/aver 0.360! load imb.: force 11.1% pme mesh/force 1.100 Step Time 48571000 97142.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56546e+03 2.44843e+04 1.80156e+04 2.29291e+02 3.36855e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60841e+04 -1.77700e+03 -2.58950e+05 5.78393e+02 -1.43402e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56449e+04 -8.77568e+04 1.76123e+06 2.97843e+02 -1.72181e+02 Constr. rmsd 3.00471e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48571999 vol min/aver 0.346! load imb.: force 10.9% pme mesh/force 1.078 Step Time 48572000 97144.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58651e+03 2.41952e+04 1.79974e+04 1.70776e+02 3.39973e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60697e+04 -1.82380e+03 -2.59373e+05 6.52290e+02 -1.44126e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56052e+04 -8.85204e+04 1.76124e+06 2.97631e+02 -1.67196e+02 Constr. rmsd 3.12240e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48572999 vol min/aver 0.357! load imb.: force 13.8% pme mesh/force 1.049 Step Time 48573000 97146.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40450e+03 2.40563e+04 1.79393e+04 2.10260e+02 3.27300e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59468e+04 -2.03485e+03 -2.59092e+05 6.12283e+02 -1.44684e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45232e+04 -9.01611e+04 1.76128e+06 2.91840e+02 -4.36050e+02 Constr. rmsd 3.05184e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48573999 vol min/aver 0.342! load imb.: force 8.9% pme mesh/force 1.079 Step Time 48574000 97148.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49004e+03 2.42470e+04 1.80409e+04 1.87676e+02 3.41431e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61187e+04 -2.29706e+03 -2.58689e+05 5.83788e+02 -1.43903e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52284e+04 -8.86748e+04 1.76130e+06 2.95614e+02 -9.05763e+01 Constr. rmsd 3.12338e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48574999 vol min/aver 0.349! load imb.: force 11.3% pme mesh/force 1.074 Step Time 48575000 97150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64070e+03 2.43891e+04 1.79545e+04 1.60615e+02 3.38829e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61467e+04 -2.36064e+03 -2.58689e+05 6.27116e+02 -1.43742e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45173e+04 -8.92249e+04 1.76124e+06 2.91808e+02 -1.99108e+02 Constr. rmsd 2.94072e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48575999 vol min/aver 0.339! load imb.: force 8.7% pme mesh/force 1.116 Step Time 48576000 97152.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34973e+03 2.41453e+04 1.79322e+04 2.03739e+02 3.42673e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61698e+04 -1.70389e+03 -2.59897e+05 6.37950e+02 -1.44736e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48487e+04 -8.98870e+04 1.76133e+06 2.93582e+02 5.39748e+02 Constr. rmsd 2.92079e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48576999 vol min/aver 0.325! load imb.: force 9.6% pme mesh/force 1.104 Step Time 48577000 97154.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46522e+03 2.45760e+04 1.78853e+04 1.88989e+02 3.34556e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61175e+04 -2.82645e+03 -2.58603e+05 5.99795e+02 -1.44251e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50389e+04 -8.92125e+04 1.76142e+06 2.94600e+02 -8.29346e+02 Constr. rmsd 2.98056e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48577999 vol min/aver 0.344! load imb.: force 9.8% pme mesh/force 1.131 Step Time 48578000 97156.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42130e+03 2.44359e+04 1.78654e+04 1.62959e+02 3.31805e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62628e+04 -2.65221e+03 -2.58275e+05 6.27505e+02 -1.43833e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51408e+04 -8.86925e+04 1.76132e+06 2.95145e+02 -7.05765e+02 Constr. rmsd 3.12679e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48578999 vol min/aver 0.339! load imb.: force 13.0% pme mesh/force 1.125 Step Time 48579000 97158.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60231e+03 2.40883e+04 1.77222e+04 1.80035e+02 3.34370e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62462e+04 -2.69993e+03 -2.58321e+05 6.48621e+02 -1.44190e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53603e+04 -8.88292e+04 1.76134e+06 2.96320e+02 -4.05952e+02 Constr. rmsd 3.05677e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48579999 vol min/aver 0.332! load imb.: force 9.4% pme mesh/force 1.086 Step Time 48580000 97160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56206e+03 2.47235e+04 1.77583e+04 1.59192e+02 3.36031e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61486e+04 -1.95437e+03 -2.59216e+05 6.00658e+02 -1.43858e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56219e+04 -8.82362e+04 1.76155e+06 2.97720e+02 1.04209e+02 Constr. rmsd 3.11271e-06 DD step 48580999 vol min/aver 0.325 load imb.: force 9.8% pme mesh/force 1.115 Step Time 48581000 97162.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59321e+03 2.48100e+04 1.76880e+04 1.54501e+02 3.41943e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63369e+04 -3.06529e+03 -2.58034e+05 6.41716e+02 -1.43455e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58985e+04 -8.75566e+04 1.76155e+06 2.99201e+02 -5.29837e+01 Constr. rmsd 3.10087e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48581999 vol min/aver 0.328! load imb.: force 9.5% pme mesh/force 1.071 Step Time 48582000 97164.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54647e+03 2.44923e+04 1.76752e+04 1.86309e+02 3.42296e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62696e+04 -2.45747e+03 -2.58892e+05 6.25587e+02 -1.44131e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54669e+04 -8.86643e+04 1.76165e+06 2.96891e+02 2.01228e+02 Constr. rmsd 3.11124e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48582999 vol min/aver 0.325! load imb.: force 12.3% pme mesh/force 1.131 Step Time 48583000 97166.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40969e+03 2.45901e+04 1.77199e+04 1.76812e+02 3.32687e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61775e+04 -1.64023e+03 -2.60471e+05 5.79963e+02 -1.45130e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56982e+04 -8.94321e+04 1.76175e+06 2.98129e+02 3.94035e+01 Constr. rmsd 3.04315e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48583999 vol min/aver 0.335! load imb.: force 10.1% pme mesh/force 1.110 Step Time 48584000 97168.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36541e+03 2.41432e+04 1.80036e+04 1.64578e+02 3.37896e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61734e+04 -3.02955e+03 -2.58865e+05 6.50580e+02 -1.45015e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51121e+04 -8.99025e+04 1.76164e+06 2.94992e+02 -2.18610e+02 Constr. rmsd 3.00655e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48584999 vol min/aver 0.327! load imb.: force 9.4% pme mesh/force 1.092 Step Time 48585000 97170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59152e+03 2.44484e+04 1.76476e+04 2.28179e+02 3.29333e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61070e+04 -2.67093e+03 -2.58612e+05 6.08276e+02 -1.44358e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53283e+04 -8.90300e+04 1.76162e+06 2.96149e+02 -5.21554e+02 Constr. rmsd 2.86897e-06 DD step 48585999 vol min/aver 0.345 load imb.: force 13.2% pme mesh/force 1.138 Step Time 48586000 97172.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48669e+03 2.44292e+04 1.77480e+04 2.05169e+02 3.43690e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64834e+04 -2.56994e+03 -2.58553e+05 6.09653e+02 -1.43724e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55391e+04 -8.81853e+04 1.76170e+06 2.97277e+02 -9.21936e+01 Constr. rmsd 2.92854e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48586999 vol min/aver 0.318! load imb.: force 11.6% pme mesh/force 1.088 Step Time 48587000 97174.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30268e+03 2.41548e+04 1.77116e+04 1.54672e+02 3.35096e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62098e+04 -2.15804e+03 -2.60014e+05 6.36279e+02 -1.45652e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50992e+04 -9.05525e+04 1.76169e+06 2.94923e+02 1.88315e+02 Constr. rmsd 2.84909e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48587999 vol min/aver 0.318! load imb.: force 8.7% pme mesh/force 1.125 Step Time 48588000 97176.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47780e+03 2.43335e+04 1.77609e+04 1.69190e+02 3.37629e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62109e+04 -1.75263e+03 -2.59376e+05 6.85813e+02 -1.44114e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52645e+04 -8.88500e+04 1.76164e+06 2.95807e+02 2.74849e+02 Constr. rmsd 3.04322e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48588999 vol min/aver 0.318! load imb.: force 8.7% pme mesh/force 1.143 Step Time 48589000 97178.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47470e+03 2.48736e+04 1.77178e+04 2.15727e+02 3.31878e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62928e+04 -2.59859e+03 -2.58323e+05 6.30236e+02 -1.43398e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54065e+04 -8.79916e+04 1.76183e+06 2.96567e+02 -8.86453e+01 Constr. rmsd 3.03503e-06 DD step 48589999 vol min/aver 0.329 load imb.: force 16.0% pme mesh/force 1.054 Step Time 48590000 97180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34596e+03 2.47067e+04 1.78079e+04 2.00470e+02 3.42096e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62540e+04 -2.58865e+03 -2.58361e+05 5.92829e+02 -1.43621e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55104e+04 -8.81108e+04 1.76202e+06 2.97123e+02 1.10241e+02 Constr. rmsd 3.16146e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48590999 vol min/aver 0.328! load imb.: force 9.7% pme mesh/force 1.102 Step Time 48591000 97182.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54098e+03 2.43282e+04 1.78813e+04 1.73031e+02 3.48641e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65163e+04 -2.55896e+03 -2.59229e+05 6.38489e+02 -1.44223e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63796e+04 -8.78435e+04 1.76212e+06 3.01776e+02 -1.59839e+01 Constr. rmsd 3.08413e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48591999 vol min/aver 0.338! load imb.: force 7.9% pme mesh/force 1.108 Step Time 48592000 97184.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46354e+03 2.44290e+04 1.78492e+04 1.94930e+02 3.49666e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64460e+04 -2.69934e+03 -2.58778e+05 6.20049e+02 -1.43978e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63307e+04 -8.76469e+04 1.76200e+06 3.01514e+02 -2.75563e+02 Constr. rmsd 3.08785e-06 DD step 48592999 vol min/aver 0.328 load imb.: force 11.7% pme mesh/force 1.072 Step Time 48593000 97186.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70865e+03 2.46104e+04 1.78622e+04 2.03653e+02 3.40862e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63977e+04 -2.71203e+03 -2.58448e+05 5.95770e+02 -1.43373e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58702e+04 -8.75025e+04 1.76208e+06 2.99050e+02 6.59672e+01 Constr. rmsd 2.97079e-06 DD step 48593999 vol min/aver 0.320 load imb.: force 11.5% pme mesh/force 1.079 Step Time 48594000 97188.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58386e+03 2.42733e+04 1.79802e+04 2.05852e+02 3.45893e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63046e+04 -2.17039e+03 -2.58355e+05 6.28323e+02 -1.43091e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61390e+04 -8.69515e+04 1.76200e+06 3.00488e+02 2.22129e+02 Constr. rmsd 3.00277e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48594999 vol min/aver 0.314! load imb.: force 17.0% pme mesh/force 1.083 Step Time 48595000 97190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44782e+03 2.46789e+04 1.77111e+04 2.02222e+02 3.50269e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62518e+04 -1.64929e+03 -2.59998e+05 6.13339e+02 -1.44240e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57335e+04 -8.85061e+04 1.76211e+06 2.98318e+02 4.30537e+02 Constr. rmsd 2.99494e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 48595999 vol min/aver 0.316! load imb.: force 9.7% pme mesh/force 1.104 Step Time 48596000 97192.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33584e+03 2.44121e+04 1.78074e+04 1.50555e+02 3.42817e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63317e+04 -2.74351e+03 -2.58633e+05 6.23982e+02 -1.44287e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55245e+04 -8.87627e+04 1.76202e+06 2.97199e+02 -2.82142e+02 Constr. rmsd 3.10294e-06 DD step 48596999 vol min/aver 0.337 load imb.: force 15.1% pme mesh/force 1.076 Step Time 48597000 97194.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32974e+03 2.41180e+04 1.79100e+04 2.06810e+02 3.45660e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62978e+04 -2.65928e+03 -2.59333e+05 6.39370e+02 -1.45034e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53840e+04 -8.96499e+04 1.76217e+06 2.96447e+02 -4.45527e+01 Constr. rmsd 3.10596e-06 DD step 48597999 vol min/aver 0.329 load imb.: force 12.3% pme mesh/force 1.065 Step Time 48598000 97196.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24808e+03 2.46363e+04 1.79647e+04 1.92568e+02 3.45305e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65477e+04 -2.53127e+03 -2.58886e+05 6.44947e+02 -1.43730e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57912e+04 -8.79390e+04 1.76216e+06 2.98627e+02 7.19559e+01 Constr. rmsd 2.93399e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48598999 vol min/aver 0.325! load imb.: force 10.5% pme mesh/force 1.106 Step Time 48599000 97198.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63539e+03 2.47282e+04 1.79710e+04 1.57287e+02 3.45714e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59777e+04 -2.05601e+03 -2.59028e+05 6.49618e+02 -1.43507e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52223e+04 -8.82850e+04 1.76223e+06 2.95581e+02 2.16585e+02 Constr. rmsd 3.03791e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48599999 vol min/aver 0.313! load imb.: force 10.0% pme mesh/force 1.063 Step Time 48600000 97200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51409e+03 2.46562e+04 1.78179e+04 1.92888e+02 3.48888e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63074e+04 -2.77498e+03 -2.58559e+05 6.22628e+02 -1.43735e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47175e+04 -8.90170e+04 1.76210e+06 2.92879e+02 -2.66667e+02 Constr. rmsd 3.01302e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 48600999 vol min/aver 0.309! load imb.: force 9.2% pme mesh/force 1.062 Step Time 48601000 97202.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50862e+03 2.41822e+04 1.77001e+04 1.98801e+02 3.35213e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62719e+04 -2.01147e+03 -2.58892e+05 6.70512e+02 -1.44019e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55301e+04 -8.84894e+04 1.76217e+06 2.97229e+02 -3.47580e+02 Constr. rmsd 3.01273e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 48601999 vol min/aver 0.302! load imb.: force 11.6% pme mesh/force 1.070 Step Time 48602000 97204.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49973e+03 2.45624e+04 1.77363e+04 1.74455e+02 3.35961e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63590e+04 -2.71827e+03 -2.58638e+05 5.97588e+02 -1.44067e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53596e+04 -8.87074e+04 1.76236e+06 2.96316e+02 2.93224e+02 Constr. rmsd 3.12195e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48602999 vol min/aver 0.309! load imb.: force 11.9% pme mesh/force 1.101 Step Time 48603000 97206.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35885e+03 2.47401e+04 1.78115e+04 2.06604e+02 3.46945e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63619e+04 -2.13981e+03 -2.59039e+05 6.17507e+02 -1.43613e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52150e+04 -8.83984e+04 1.76237e+06 2.95542e+02 6.52034e+02 Constr. rmsd 2.95642e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48603999 vol min/aver 0.317! load imb.: force 10.7% pme mesh/force 1.091 Step Time 48604000 97208.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58920e+03 2.45956e+04 1.80181e+04 1.50233e+02 3.42587e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60685e+04 -2.01547e+03 -2.59117e+05 6.40468e+02 -1.43644e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51640e+04 -8.84801e+04 1.76246e+06 2.95269e+02 3.06713e+02 Constr. rmsd 2.97808e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 48604999 vol min/aver 0.312! load imb.: force 7.8% pme mesh/force 1.098 Step Time 48605000 97210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53203e+03 2.43617e+04 1.80436e+04 1.66317e+02 3.43445e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59753e+04 -2.47555e+03 -2.58238e+05 6.31372e+02 -1.43569e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52799e+04 -8.82891e+04 1.76234e+06 2.95890e+02 -1.50368e+02 Constr. rmsd 2.90655e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48605999 vol min/aver 0.336! load imb.: force 12.1% pme mesh/force 1.072 Step Time 48606000 97212.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50802e+03 2.42422e+04 1.79790e+04 1.69800e+02 3.41618e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61133e+04 -3.15005e+03 -2.58779e+05 6.19078e+02 -1.44882e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54007e+04 -8.94810e+04 1.76247e+06 2.96536e+02 -3.64215e+02 Constr. rmsd 2.85704e-06 DD step 48606999 vol min/aver 0.361 load imb.: force 11.9% pme mesh/force 1.053 Step Time 48607000 97214.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56713e+03 2.42496e+04 1.77775e+04 1.52499e+02 3.44226e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61891e+04 -2.16812e+03 -2.59048e+05 6.31659e+02 -1.44207e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55925e+04 -8.86141e+04 1.76254e+06 2.97563e+02 -3.96725e+02 Constr. rmsd 3.14841e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48607999 vol min/aver 0.346! load imb.: force 11.3% pme mesh/force 1.083 Step Time 48608000 97216.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38271e+03 2.42547e+04 1.78626e+04 1.96552e+02 3.41262e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62103e+04 -2.89200e+03 -2.58106e+05 6.30063e+02 -1.44049e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50138e+04 -8.90352e+04 1.76260e+06 2.94465e+02 -4.57987e+02 Constr. rmsd 3.03124e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48608999 vol min/aver 0.339! load imb.: force 8.7% pme mesh/force 1.088 Step Time 48609000 97218.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51157e+03 2.47471e+04 1.78887e+04 1.76536e+02 3.42524e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60590e+04 -2.09914e+03 -2.58006e+05 5.85888e+02 -1.42711e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56128e+04 -8.70985e+04 1.76252e+06 2.97672e+02 -1.00117e+02 Constr. rmsd 3.00369e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48609999 vol min/aver 0.331! load imb.: force 11.0% pme mesh/force 1.068 Step Time 48610000 97220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55100e+03 2.45499e+04 1.79205e+04 2.11223e+02 3.24212e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59506e+04 -2.42967e+03 -2.57983e+05 6.89432e+02 -1.43298e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53974e+04 -8.79006e+04 1.76262e+06 2.96519e+02 -3.59004e+02 Constr. rmsd 2.84864e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48610999 vol min/aver 0.300! load imb.: force 10.3% pme mesh/force 1.101 Step Time 48611000 97222.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44045e+03 2.43730e+04 1.79285e+04 1.70134e+02 3.39982e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62450e+04 -2.81619e+03 -2.58201e+05 6.06694e+02 -1.43854e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52765e+04 -8.85771e+04 1.76247e+06 2.95872e+02 -4.30093e+02 Constr. rmsd 3.04873e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48611999 vol min/aver 0.320! load imb.: force 9.1% pme mesh/force 1.088 Step Time 48612000 97224.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46972e+03 2.41140e+04 1.80590e+04 2.14275e+02 3.51049e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60563e+04 -2.49212e+03 -2.58356e+05 5.95517e+02 -1.43828e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56985e+04 -8.81299e+04 1.76240e+06 2.98130e+02 2.57292e+02 Constr. rmsd 2.89955e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48612999 vol min/aver 0.317! load imb.: force 17.2% pme mesh/force 1.093 Step Time 48613000 97226.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.13637e+03 2.41463e+04 1.79792e+04 1.89412e+02 3.33069e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61670e+04 -1.66265e+03 -2.59455e+05 6.36254e+02 -1.44532e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52911e+04 -8.92411e+04 1.76245e+06 2.95950e+02 -2.01884e+02 Constr. rmsd 2.98048e-06 DD step 48613999 vol min/aver 0.317 load imb.: force 10.1% pme mesh/force 1.089 Step Time 48614000 97228.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57202e+03 2.44694e+04 1.79503e+04 1.89561e+02 3.39967e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61899e+04 -2.17583e+03 -2.59152e+05 6.09082e+02 -1.43948e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61702e+04 -8.77780e+04 1.76257e+06 3.00655e+02 1.84453e+01 Constr. rmsd 3.04042e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48614999 vol min/aver 0.320! load imb.: force 12.2% pme mesh/force 1.103 Step Time 48615000 97230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62858e+03 2.45328e+04 1.78428e+04 1.93185e+02 3.40219e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62176e+04 -2.51529e+03 -2.58404e+05 6.14038e+02 -1.43488e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44681e+04 -8.90197e+04 1.76272e+06 2.91544e+02 -1.11003e+02 Constr. rmsd 2.99581e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48615999 vol min/aver 0.294! load imb.: force 10.7% pme mesh/force 1.049 Step Time 48616000 97232.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44137e+03 2.44883e+04 1.79085e+04 2.14907e+02 3.25819e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59623e+04 -2.60304e+03 -2.58527e+05 6.14580e+02 -1.44242e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56345e+04 -8.86076e+04 1.76281e+06 2.97788e+02 -4.21306e+02 Constr. rmsd 3.09347e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48616999 vol min/aver 0.281! load imb.: force 11.5% pme mesh/force 1.117 Step Time 48617000 97234.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50397e+03 2.42063e+04 1.78164e+04 1.90947e+02 3.55578e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62743e+04 -1.94991e+03 -2.59873e+05 6.23926e+02 -1.44652e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57194e+04 -8.89322e+04 1.76287e+06 2.98242e+02 -2.24591e+02 Constr. rmsd 3.03906e-06 DD step 48617999 vol min/aver 0.294 load imb.: force 10.4% pme mesh/force 1.092 Step Time 48618000 97236.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63082e+03 2.43139e+04 1.78842e+04 1.68058e+02 3.46315e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60005e+04 -2.22027e+03 -2.58948e+05 6.52965e+02 -1.44055e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54786e+04 -8.85764e+04 1.76286e+06 2.96953e+02 -7.85152e+01 Constr. rmsd 3.09983e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48618999 vol min/aver 0.273! load imb.: force 10.9% pme mesh/force 1.083 Step Time 48619000 97238.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34349e+03 2.44765e+04 1.79146e+04 2.31045e+02 3.48499e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61673e+04 -2.73100e+03 -2.58522e+05 6.13263e+02 -1.44022e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48628e+04 -8.91594e+04 1.76295e+06 2.93657e+02 7.99586e+01 Constr. rmsd 2.99093e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48619999 vol min/aver 0.302! load imb.: force 9.7% pme mesh/force 1.069 Step Time 48620000 97240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48182e+03 2.46905e+04 1.77827e+04 1.92221e+02 3.37864e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61678e+04 -2.52721e+03 -2.59019e+05 6.30506e+02 -1.44222e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54496e+04 -8.87720e+04 1.76304e+06 2.96798e+02 -3.77093e+02 Constr. rmsd 2.93688e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48620999 vol min/aver 0.287! load imb.: force 8.1% pme mesh/force 1.071 Step Time 48621000 97242.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37645e+03 2.44948e+04 1.79450e+04 1.73209e+02 3.42923e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62293e+04 -2.39767e+03 -2.59028e+05 6.24417e+02 -1.44154e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55626e+04 -8.85911e+04 1.76302e+06 2.97403e+02 -6.29072e+01 Constr. rmsd 3.03545e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48621999 vol min/aver 0.294! load imb.: force 11.0% pme mesh/force 1.097 Step Time 48622000 97244.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35167e+03 2.43516e+04 1.80222e+04 2.00780e+02 3.38505e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63116e+04 -2.17152e+03 -2.59481e+05 6.08451e+02 -1.44422e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57752e+04 -8.86464e+04 1.76325e+06 2.98541e+02 1.99384e+02 Constr. rmsd 2.95698e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48622999 vol min/aver 0.284! load imb.: force 10.4% pme mesh/force 1.078 Step Time 48623000 97246.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38733e+03 2.39447e+04 1.78732e+04 1.86258e+02 3.45292e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62660e+04 -2.44873e+03 -2.59801e+05 6.21268e+02 -1.45518e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52329e+04 -9.02854e+04 1.76331e+06 2.95638e+02 -3.62525e+01 Constr. rmsd 2.89602e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48623999 vol min/aver 0.296! load imb.: force 9.6% pme mesh/force 1.083 Step Time 48624000 97248.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49250e+03 2.43115e+04 1.77053e+04 1.94119e+02 3.39453e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61052e+04 -1.91454e+03 -2.59536e+05 6.23901e+02 -1.44623e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48589e+04 -8.97645e+04 1.76320e+06 2.93636e+02 -1.14402e+02 Constr. rmsd 3.06946e-06 DD step 48624999 vol min/aver 0.303 load imb.: force 9.1% pme mesh/force 1.107 Step Time 48625000 97250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66530e+03 2.45147e+04 1.75843e+04 1.67134e+02 3.27423e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62240e+04 -2.50995e+03 -2.59022e+05 6.74026e+02 -1.44428e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49948e+04 -8.94330e+04 1.76319e+06 2.94364e+02 -1.62612e+02 Constr. rmsd 2.95812e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48625999 vol min/aver 0.316! load imb.: force 8.3% pme mesh/force 1.116 Step Time 48626000 97252.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57346e+03 2.37718e+04 1.79847e+04 1.73052e+02 3.47522e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61814e+04 -1.60274e+03 -2.60595e+05 6.43523e+02 -1.45395e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43893e+04 -9.10057e+04 1.76332e+06 2.91123e+02 2.70623e+02 Constr. rmsd 2.92779e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48626999 vol min/aver 0.314! load imb.: force 9.3% pme mesh/force 1.122 Step Time 48627000 97254.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30987e+03 2.39721e+04 1.77480e+04 2.08232e+02 3.47398e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61188e+04 -1.97761e+03 -2.59748e+05 6.48481e+02 -1.45246e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48572e+04 -9.03887e+04 1.76329e+06 2.93628e+02 4.16460e+02 Constr. rmsd 3.13088e-06 DD step 48627999 vol min/aver 0.313 load imb.: force 10.1% pme mesh/force 1.088 Step Time 48628000 97256.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54399e+03 2.42349e+04 1.79889e+04 1.89289e+02 3.47320e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62118e+04 -2.47909e+03 -2.59477e+05 6.01700e+02 -1.44712e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44765e+04 -9.02355e+04 1.76334e+06 2.91589e+02 -3.05133e+02 Constr. rmsd 2.96263e-06 DD step 48628999 vol min/aver 0.326 load imb.: force 10.3% pme mesh/force 1.097 Step Time 48629000 97258.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41742e+03 2.48302e+04 1.76400e+04 2.29122e+02 3.36073e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61723e+04 -1.81763e+03 -2.60231e+05 6.20679e+02 -1.44778e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58300e+04 -8.89481e+04 1.76333e+06 2.98834e+02 -5.70487e+01 Constr. rmsd 2.96543e-06 DD step 48629999 vol min/aver 0.346 load imb.: force 9.7% pme mesh/force 1.099 Step Time 48630000 97260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26387e+03 2.43723e+04 1.78430e+04 2.10642e+02 3.36307e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61387e+04 -2.49054e+03 -2.59378e+05 6.39133e+02 -1.45038e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52536e+04 -8.97841e+04 1.76341e+06 2.95749e+02 -1.62761e+02 Constr. rmsd 2.99555e-06 DD step 48630999 vol min/aver 0.334 load imb.: force 7.5% pme mesh/force 1.097 Step Time 48631000 97262.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41452e+03 2.46864e+04 1.77956e+04 1.91357e+02 3.41271e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57791e+04 -2.15463e+03 -2.59018e+05 6.38934e+02 -1.44254e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42213e+04 -9.00328e+04 1.76362e+06 2.90223e+02 -2.21029e+02 Constr. rmsd 2.96041e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48631999 vol min/aver 0.319! load imb.: force 9.4% pme mesh/force 1.091 Step Time 48632000 97264.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40375e+03 2.43199e+04 1.78285e+04 1.87558e+02 3.35831e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60555e+04 -1.85847e+03 -2.59765e+05 6.97063e+02 -1.44772e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50084e+04 -8.97640e+04 1.76365e+06 2.94437e+02 8.09653e+01 Constr. rmsd 2.85643e-06 DD step 48632999 vol min/aver 0.321 load imb.: force 10.5% pme mesh/force 1.111 Step Time 48633000 97266.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47392e+03 2.44798e+04 1.78945e+04 1.70065e+02 3.33672e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61603e+04 -2.52762e+03 -2.59351e+05 6.18072e+02 -1.44745e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47909e+04 -8.99540e+04 1.76365e+06 2.93272e+02 -1.65226e+02 Constr. rmsd 2.99598e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48633999 vol min/aver 0.332! load imb.: force 9.5% pme mesh/force 1.094 Step Time 48634000 97268.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66839e+03 2.41554e+04 1.78477e+04 1.87520e+02 3.41742e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60729e+04 -2.78734e+03 -2.58428e+05 6.61964e+02 -1.44204e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49625e+04 -8.92415e+04 1.76370e+06 2.94191e+02 -1.43249e+02 Constr. rmsd 2.98579e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48634999 vol min/aver 0.343! load imb.: force 12.9% pme mesh/force 1.097 Step Time 48635000 97270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46524e+03 2.43085e+04 1.77392e+04 2.07302e+02 3.55717e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60210e+04 -1.67158e+03 -2.59961e+05 6.36839e+02 -1.44697e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51208e+04 -8.95763e+04 1.76366e+06 2.95038e+02 4.81033e+02 Constr. rmsd 2.88284e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48635999 vol min/aver 0.323! load imb.: force 10.9% pme mesh/force 1.061 Step Time 48636000 97272.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54920e+03 2.45672e+04 1.79621e+04 1.45103e+02 3.35620e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59177e+04 -2.78565e+03 -2.58013e+05 6.21713e+02 -1.43679e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58044e+04 -8.78747e+04 1.76360e+06 2.98697e+02 -2.27626e+02 Constr. rmsd 2.91950e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48636999 vol min/aver 0.337! load imb.: force 7.9% pme mesh/force 1.109 Step Time 48637000 97274.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37942e+03 2.43368e+04 1.78646e+04 1.80198e+02 3.44736e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59922e+04 -2.31169e+03 -2.58490e+05 6.31034e+02 -1.43970e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56223e+04 -8.83476e+04 1.76366e+06 2.97723e+02 -9.59571e+01 Constr. rmsd 2.92153e-06 DD step 48637999 vol min/aver 0.331 load imb.: force 7.8% pme mesh/force 1.109 Step Time 48638000 97276.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50275e+03 2.43024e+04 1.79553e+04 2.17171e+02 3.34443e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59801e+04 -2.42261e+03 -2.58400e+05 6.43794e+02 -1.43876e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55093e+04 -8.83671e+04 1.76364e+06 2.97118e+02 -2.77833e+02 Constr. rmsd 3.17558e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48638999 vol min/aver 0.311! load imb.: force 10.3% pme mesh/force 1.059 Step Time 48639000 97278.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46103e+03 2.43189e+04 1.77679e+04 1.90360e+02 3.43771e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62355e+04 -2.18321e+03 -2.58881e+05 6.36137e+02 -1.44017e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53831e+04 -8.86338e+04 1.76377e+06 2.96442e+02 -1.40808e+02 Constr. rmsd 2.91663e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48639999 vol min/aver 0.312! load imb.: force 9.4% pme mesh/force 1.076 Step Time 48640000 97280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44721e+03 2.41658e+04 1.79012e+04 1.61752e+02 3.36342e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60474e+04 -3.11032e+03 -2.58691e+05 6.33706e+02 -1.45081e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60137e+04 -8.90676e+04 1.76378e+06 2.99817e+02 -2.70742e+02 Constr. rmsd 3.06948e-06 DD step 48640999 vol min/aver 0.325 load imb.: force 10.3% pme mesh/force 1.074 Step Time 48641000 97282.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42451e+03 2.44863e+04 1.78641e+04 1.70689e+02 3.39365e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60407e+04 -2.52344e+03 -2.58404e+05 6.08369e+02 -1.43939e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54017e+04 -8.85377e+04 1.76391e+06 2.96542e+02 -3.21467e+02 Constr. rmsd 3.06633e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48641999 vol min/aver 0.308! load imb.: force 10.1% pme mesh/force 1.049 Step Time 48642000 97284.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63157e+03 2.42973e+04 1.79288e+04 1.60891e+02 3.38181e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58839e+04 -1.73167e+03 -2.59735e+05 6.27271e+02 -1.44556e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57667e+04 -8.87888e+04 1.76386e+06 2.98496e+02 -2.21810e+01 Constr. rmsd 3.04086e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48642999 vol min/aver 0.320! load imb.: force 13.3% pme mesh/force 1.055 Step Time 48643000 97286.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61349e+03 2.44518e+04 1.78556e+04 2.12657e+02 3.26079e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59538e+04 -2.76550e+03 -2.58448e+05 6.29732e+02 -1.44235e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51709e+04 -8.90642e+04 1.76382e+06 2.95306e+02 -5.73134e+02 Constr. rmsd 3.01367e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48643999 vol min/aver 0.333! load imb.: force 8.7% pme mesh/force 1.065 Step Time 48644000 97288.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64175e+03 2.46317e+04 1.77512e+04 1.81483e+02 3.37374e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59295e+04 -1.88250e+03 -2.59081e+05 6.34054e+02 -1.43820e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45341e+04 -8.92862e+04 1.76376e+06 2.91898e+02 -2.67967e+02 Constr. rmsd 2.94351e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48644999 vol min/aver 0.342! load imb.: force 8.9% pme mesh/force 1.067 Step Time 48645000 97290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45404e+03 2.44707e+04 1.78552e+04 1.96586e+02 3.40060e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60114e+04 -2.06138e+03 -2.59500e+05 5.97249e+02 -1.44576e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48310e+04 -8.97450e+04 1.76387e+06 2.93487e+02 -2.58037e+02 Constr. rmsd 2.98615e-06 DD step 48645999 vol min/aver 0.335 load imb.: force 9.4% pme mesh/force 1.124 Step Time 48646000 97292.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30294e+03 2.43378e+04 1.78290e+04 1.29281e+02 3.48405e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59158e+04 -2.48519e+03 -2.58705e+05 6.24857e+02 -1.44567e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53444e+04 -8.92223e+04 1.76377e+06 2.96235e+02 2.77927e+02 Constr. rmsd 3.22740e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48646999 vol min/aver 0.352! load imb.: force 12.0% pme mesh/force 1.054 Step Time 48647000 97294.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55782e+03 2.42945e+04 1.78250e+04 2.14256e+02 3.36213e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60741e+04 -2.26419e+03 -2.58819e+05 6.35704e+02 -1.44120e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53731e+04 -8.87470e+04 1.76384e+06 2.96389e+02 -3.58394e+02 Constr. rmsd 2.97455e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48647999 vol min/aver 0.346! load imb.: force 11.0% pme mesh/force 1.066 Step Time 48648000 97296.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41736e+03 2.45198e+04 1.78768e+04 2.14857e+02 3.32182e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58496e+04 -1.96264e+03 -2.58808e+05 5.54350e+02 -1.44016e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54178e+04 -8.85982e+04 1.76382e+06 2.96628e+02 -9.35770e+01 Constr. rmsd 3.13712e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48648999 vol min/aver 0.334! load imb.: force 10.9% pme mesh/force 1.098 Step Time 48649000 97298.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56694e+03 2.44474e+04 1.79200e+04 1.54382e+02 3.36853e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59110e+04 -2.16310e+03 -2.58540e+05 6.29872e+02 -1.43705e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56565e+04 -8.80484e+04 1.76393e+06 2.97906e+02 -1.73388e+02 Constr. rmsd 3.09004e-06 DD step 48649999 vol min/aver 0.361 load imb.: force 11.8% pme mesh/force 1.081 Step Time 48650000 97300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53644e+03 2.46747e+04 1.80112e+04 1.82267e+02 3.46849e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63264e+04 -3.02734e+03 -2.58107e+05 6.23791e+02 -1.43311e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56227e+04 -8.76884e+04 1.76390e+06 2.97724e+02 -4.18067e+02 Constr. rmsd 3.02352e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 48650999 vol min/aver 0.365! load imb.: force 11.4% pme mesh/force 1.114 Step Time 48651000 97302.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52893e+03 2.46543e+04 1.80457e+04 1.87736e+02 3.51228e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61013e+04 -2.38087e+03 -2.58271e+05 6.17664e+02 -1.43004e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54343e+04 -8.75696e+04 1.76418e+06 2.96716e+02 2.19043e+01 Constr. rmsd 3.02879e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48651999 vol min/aver 0.318! load imb.: force 9.0% pme mesh/force 1.095 Step Time 48652000 97304.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70437e+03 2.41298e+04 1.79458e+04 1.66734e+02 3.36487e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61270e+04 -2.01573e+03 -2.58693e+05 6.53084e+02 -1.43617e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63123e+04 -8.73048e+04 1.76414e+06 3.01416e+02 -4.80720e+02 Constr. rmsd 2.99120e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48652999 vol min/aver 0.323! load imb.: force 9.8% pme mesh/force 1.073 Step Time 48653000 97306.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43404e+03 2.39807e+04 1.80382e+04 1.97505e+02 3.39691e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59751e+04 -2.12654e+03 -2.58313e+05 6.68512e+02 -1.43748e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52603e+04 -8.84879e+04 1.76420e+06 2.95785e+02 4.10080e+02 Constr. rmsd 2.92416e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48653999 vol min/aver 0.325! load imb.: force 13.0% pme mesh/force 1.078 Step Time 48654000 97308.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44379e+03 2.42466e+04 1.80228e+04 2.02657e+02 3.44050e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57715e+04 -2.20469e+03 -2.58313e+05 6.17094e+02 -1.43773e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59399e+04 -8.78329e+04 1.76422e+06 2.99422e+02 1.21046e+02 Constr. rmsd 3.09642e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48654999 vol min/aver 0.336! load imb.: force 10.7% pme mesh/force 1.089 Step Time 48655000 97310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53322e+03 2.42900e+04 1.79294e+04 1.64780e+02 3.42489e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56949e+04 -2.10787e+03 -2.58060e+05 6.51046e+02 -1.43480e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45685e+04 -8.89111e+04 1.76425e+06 2.92082e+02 -1.20442e+02 Constr. rmsd 2.89565e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48655999 vol min/aver 0.305! load imb.: force 9.4% pme mesh/force 1.079 Step Time 48656000 97312.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58037e+03 2.44867e+04 1.79034e+04 2.03205e+02 3.37335e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58724e+04 -2.24432e+03 -2.58792e+05 6.14799e+02 -1.44002e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46612e+04 -8.93407e+04 1.76413e+06 2.92578e+02 -1.58566e+01 Constr. rmsd 2.84449e-06 DD step 48656999 vol min/aver 0.346 load imb.: force 8.2% pme mesh/force 1.104 Step Time 48657000 97314.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55831e+03 2.44001e+04 1.79676e+04 1.87518e+02 3.43352e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61038e+04 -2.80329e+03 -2.57906e+05 6.42076e+02 -1.43417e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61234e+04 -8.72932e+04 1.76409e+06 3.00405e+02 -4.99883e+02 Constr. rmsd 3.13437e-06 DD step 48657999 vol min/aver 0.362 load imb.: force 13.2% pme mesh/force 1.053 Step Time 48658000 97316.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57548e+03 2.41660e+04 1.80712e+04 1.61764e+02 3.45599e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58400e+04 -2.10416e+03 -2.58898e+05 6.38426e+02 -1.44093e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52653e+04 -8.88282e+04 1.76424e+06 2.95812e+02 -1.17556e+02 Constr. rmsd 2.94727e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48658999 vol min/aver 0.361! load imb.: force 10.1% pme mesh/force 1.056 Step Time 48659000 97318.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60914e+03 2.44399e+04 1.79669e+04 1.85357e+02 3.48107e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60077e+04 -2.47617e+03 -2.57990e+05 6.44547e+02 -1.43132e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57013e+04 -8.74308e+04 1.76426e+06 2.98145e+02 -5.70786e+01 Constr. rmsd 3.16430e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48659999 vol min/aver 0.354! load imb.: force 10.3% pme mesh/force 1.070 Step Time 48660000 97320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51943e+03 2.46599e+04 1.78893e+04 2.04076e+02 3.46002e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61505e+04 -2.49945e+03 -2.58332e+05 6.36964e+02 -1.43311e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48196e+04 -8.84911e+04 1.76447e+06 2.93426e+02 1.91075e+02 Constr. rmsd 2.94022e-06 DD step 48660999 vol min/aver 0.331 load imb.: force 11.3% pme mesh/force 1.067 Step Time 48661000 97322.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38122e+03 2.40360e+04 1.78598e+04 2.01145e+02 3.38637e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61341e+04 -2.33113e+03 -2.59042e+05 6.07716e+02 -1.44766e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49757e+04 -8.97907e+04 1.76433e+06 2.94261e+02 -2.88405e+02 Constr. rmsd 2.98964e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48661999 vol min/aver 0.336! load imb.: force 12.6% pme mesh/force 1.073 Step Time 48662000 97324.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51599e+03 2.46765e+04 1.78050e+04 1.78873e+02 3.37593e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59408e+04 -1.90704e+03 -2.59000e+05 6.68909e+02 -1.43745e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57138e+04 -8.80317e+04 1.76444e+06 2.98212e+02 -2.16326e+02 Constr. rmsd 3.02640e-06 DD step 48662999 vol min/aver 0.324 load imb.: force 15.7% pme mesh/force 1.043 Step Time 48663000 97326.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38731e+03 2.43799e+04 1.78445e+04 1.84910e+02 3.45560e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60213e+04 -2.73335e+03 -2.58525e+05 6.33424e+02 -1.44351e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56224e+04 -8.87290e+04 1.76458e+06 2.97723e+02 -1.08538e+02 Constr. rmsd 3.04298e-06 DD step 48663999 vol min/aver 0.372 load imb.: force 11.9% pme mesh/force 1.065 Step Time 48664000 97328.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37983e+03 2.46001e+04 1.79854e+04 1.64051e+02 3.36394e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61752e+04 -1.83090e+03 -2.59727e+05 5.97182e+02 -1.44292e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57199e+04 -8.85723e+04 1.76462e+06 2.98245e+02 2.27768e+02 Constr. rmsd 3.07112e-06 DD step 48664999 vol min/aver 0.352 load imb.: force 11.9% pme mesh/force 1.065 Step Time 48665000 97330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63769e+03 2.42038e+04 1.80014e+04 1.82407e+02 3.45712e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62032e+04 -2.41854e+03 -2.59184e+05 6.04138e+02 -1.44313e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51987e+04 -8.91143e+04 1.76464e+06 2.95455e+02 1.32926e+02 Constr. rmsd 2.98876e-06 DD step 48665999 vol min/aver 0.367 load imb.: force 12.5% pme mesh/force 1.097 Step Time 48666000 97332.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57550e+03 2.43149e+04 1.79368e+04 2.15220e+02 3.43500e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59942e+04 -1.85818e+03 -2.59342e+05 6.08197e+02 -1.44120e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53100e+04 -8.88102e+04 1.76463e+06 2.96051e+02 8.56788e+01 Constr. rmsd 2.97410e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48666999 vol min/aver 0.342! load imb.: force 12.6% pme mesh/force 1.058 Step Time 48667000 97334.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54228e+03 2.42841e+04 1.79708e+04 2.52650e+02 3.45234e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59449e+04 -2.55595e+03 -2.58569e+05 6.24545e+02 -1.44054e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57416e+04 -8.83120e+04 1.76481e+06 2.98361e+02 3.06690e+02 Constr. rmsd 3.09475e-06 DD step 48667999 vol min/aver 0.355 load imb.: force 10.7% pme mesh/force 1.077 Step Time 48668000 97336.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49849e+03 2.42935e+04 1.79160e+04 2.09505e+02 3.41478e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59768e+04 -2.61911e+03 -2.58585e+05 6.25578e+02 -1.44269e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55713e+04 -8.86981e+04 1.76471e+06 2.97449e+02 1.11094e+02 Constr. rmsd 2.91754e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48668999 vol min/aver 0.331! load imb.: force 10.7% pme mesh/force 1.106 Step Time 48669000 97338.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46200e+03 2.43654e+04 1.79172e+04 1.61630e+02 3.42120e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61560e+04 -2.32409e+03 -2.59303e+05 6.36464e+02 -1.44507e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51261e+04 -8.93807e+04 1.76482e+06 2.95067e+02 -1.25203e+02 Constr. rmsd 2.95732e-06 DD step 48669999 vol min/aver 0.343 load imb.: force 8.8% pme mesh/force 1.098 Step Time 48670000 97340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43507e+03 2.43582e+04 1.78179e+04 1.88977e+02 3.44363e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61221e+04 -1.58322e+03 -2.59801e+05 6.24434e+02 -1.44394e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48006e+04 -8.95931e+04 1.76485e+06 2.93324e+02 4.01242e+02 Constr. rmsd 2.85423e-06 DD step 48670999 vol min/aver 0.355 load imb.: force 9.9% pme mesh/force 1.091 Step Time 48671000 97342.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60797e+03 2.40366e+04 1.81135e+04 1.69482e+02 3.47514e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60753e+04 -2.82628e+03 -2.59127e+05 6.35668e+02 -1.44839e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44994e+04 -9.03399e+04 1.76502e+06 2.91712e+02 -2.41601e+02 Constr. rmsd 2.92288e-06 DD step 48671999 vol min/aver 0.346 load imb.: force 9.9% pme mesh/force 1.093 Step Time 48672000 97344.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44678e+03 2.45371e+04 1.81206e+04 2.18046e+02 3.55987e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60315e+04 -2.35877e+03 -2.59337e+05 6.19297e+02 -1.44162e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48637e+04 -8.92986e+04 1.76520e+06 2.93662e+02 3.03585e+02 Constr. rmsd 2.87047e-06 DD step 48672999 vol min/aver 0.375 load imb.: force 10.2% pme mesh/force 1.085 Step Time 48673000 97346.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54648e+03 2.41078e+04 1.80470e+04 1.77146e+02 3.42022e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60581e+04 -1.58153e+03 -2.60233e+05 6.18721e+02 -1.44839e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53238e+04 -8.95149e+04 1.76496e+06 2.96125e+02 1.34564e+02 Constr. rmsd 2.95026e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48673999 vol min/aver 0.358! load imb.: force 10.8% pme mesh/force 1.061 Step Time 48674000 97348.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62522e+03 2.39666e+04 1.80464e+04 1.74038e+02 3.55228e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61373e+04 -2.46356e+03 -2.59380e+05 5.92321e+02 -1.44749e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54570e+04 -8.92921e+04 1.76516e+06 2.96838e+02 -1.90124e+02 Constr. rmsd 2.91856e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48674999 vol min/aver 0.367! load imb.: force 13.0% pme mesh/force 1.075 Step Time 48675000 97350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37819e+03 2.44667e+04 1.80063e+04 2.05108e+02 3.38293e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58119e+04 -2.43582e+03 -2.58409e+05 6.52236e+02 -1.43941e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51769e+04 -8.87646e+04 1.76523e+06 2.95338e+02 -3.97294e+01 Constr. rmsd 3.14679e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48675999 vol min/aver 0.340! load imb.: force 11.8% pme mesh/force 1.086 Step Time 48676000 97352.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40098e+03 2.45209e+04 1.80356e+04 2.19607e+02 3.44171e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59386e+04 -2.42844e+03 -2.58549e+05 6.15487e+02 -1.43804e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53396e+04 -8.84645e+04 1.76523e+06 2.96210e+02 1.62371e+02 Constr. rmsd 2.99483e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48676999 vol min/aver 0.334! load imb.: force 8.8% pme mesh/force 1.071 Step Time 48677000 97354.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42557e+03 2.44525e+04 1.79379e+04 2.08888e+02 3.46675e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59540e+04 -1.97043e+03 -2.59519e+05 6.30856e+02 -1.44413e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49707e+04 -8.94419e+04 1.76534e+06 2.94235e+02 6.90512e+02 Constr. rmsd 2.93900e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48677999 vol min/aver 0.318! load imb.: force 10.9% pme mesh/force 1.047 Step Time 48678000 97356.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40119e+03 2.45780e+04 1.79290e+04 2.13678e+02 3.34599e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61419e+04 -2.89508e+03 -2.58302e+05 6.34256e+02 -1.43953e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51086e+04 -8.88442e+04 1.76539e+06 2.94973e+02 -1.49645e+02 Constr. rmsd 3.01131e-06 DD step 48678999 vol min/aver 0.334 load imb.: force 10.2% pme mesh/force 1.096 Step Time 48679000 97358.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67418e+03 2.40404e+04 1.79418e+04 1.55233e+02 3.40345e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63664e+04 -2.56954e+03 -2.59506e+05 6.00786e+02 -1.44893e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56901e+04 -8.92034e+04 1.76548e+06 2.98085e+02 1.20825e+02 Constr. rmsd 2.90159e-06 DD step 48679999 vol min/aver 0.349 load imb.: force 12.6% pme mesh/force 1.109 Step Time 48680000 97360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53743e+03 2.43952e+04 1.79776e+04 1.75133e+02 3.35928e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63281e+04 -1.58773e+03 -2.60205e+05 6.09266e+02 -1.44410e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54058e+04 -8.90046e+04 1.76553e+06 2.96563e+02 1.06340e+02 Constr. rmsd 3.17240e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48680999 vol min/aver 0.351! load imb.: force 11.3% pme mesh/force 1.062 Step Time 48681000 97362.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44741e+03 2.44285e+04 1.80940e+04 1.67857e+02 3.50274e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61589e+04 -2.67584e+03 -2.58798e+05 6.14084e+02 -1.44060e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59214e+04 -8.81387e+04 1.76547e+06 2.99324e+02 -9.17998e+01 Constr. rmsd 3.06907e-06 DD step 48681999 vol min/aver 0.363 load imb.: force 9.3% pme mesh/force 1.088 Step Time 48682000 97364.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47177e+03 2.43559e+04 1.78464e+04 2.05478e+02 3.44204e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62048e+04 -2.12414e+03 -2.59945e+05 6.12526e+02 -1.44930e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57549e+04 -8.91754e+04 1.76557e+06 2.98432e+02 2.61543e+02 Constr. rmsd 2.99325e-06 DD step 48682999 vol min/aver 0.369 load imb.: force 8.6% pme mesh/force 1.114 Step Time 48683000 97366.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36701e+03 2.42328e+04 1.79366e+04 2.02293e+02 3.56812e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63946e+04 -2.02635e+03 -2.59193e+05 6.03795e+02 -1.43914e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59683e+04 -8.79461e+04 1.76542e+06 2.99575e+02 6.63369e+02 Constr. rmsd 3.08915e-06 DD step 48683999 vol min/aver 0.376 load imb.: force 10.2% pme mesh/force 1.069 Step Time 48684000 97368.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72853e+03 2.40600e+04 1.80368e+04 2.04462e+02 3.49795e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60462e+04 -2.31734e+03 -2.59346e+05 6.17569e+02 -1.44471e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52960e+04 -8.91754e+04 1.76552e+06 2.95976e+02 -2.33955e+02 Constr. rmsd 2.88780e-06 DD step 48684999 vol min/aver 0.379 load imb.: force 10.2% pme mesh/force 1.070 Step Time 48685000 97370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56895e+03 2.44749e+04 1.80729e+04 2.11913e+02 3.43433e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61280e+04 -1.65309e+03 -2.60052e+05 6.38754e+02 -1.44175e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53272e+04 -8.88480e+04 1.76561e+06 2.96143e+02 1.49926e+02 Constr. rmsd 2.88622e-06 DD step 48685999 vol min/aver 0.359 load imb.: force 11.5% pme mesh/force 1.087 Step Time 48686000 97372.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56196e+03 2.44508e+04 1.79231e+04 1.56315e+02 3.48326e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63086e+04 -2.31315e+03 -2.59175e+05 5.55612e+02 -1.44048e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50768e+04 -8.89712e+04 1.76552e+06 2.94803e+02 -1.37385e+02 Constr. rmsd 2.95763e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 48686999 vol min/aver 0.356! load imb.: force 10.1% pme mesh/force 1.084 Step Time 48687000 97374.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45108e+03 2.43869e+04 1.80651e+04 1.64739e+02 3.40530e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62786e+04 -1.36604e+03 -2.59720e+05 6.05110e+02 -1.43729e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50481e+04 -8.86812e+04 1.76555e+06 2.94649e+02 1.99050e+02 Constr. rmsd 2.98571e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48687999 vol min/aver 0.363! load imb.: force 12.3% pme mesh/force 1.080 Step Time 48688000 97376.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54716e+03 2.42888e+04 1.78793e+04 1.78496e+02 3.35479e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62902e+04 -1.78959e+03 -2.59767e+05 6.39783e+02 -1.44378e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45202e+04 -8.98582e+04 1.76560e+06 2.91823e+02 -1.55248e+02 Constr. rmsd 2.91246e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48688999 vol min/aver 0.361! load imb.: force 10.6% pme mesh/force 1.088 Step Time 48689000 97378.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56133e+03 2.41130e+04 1.78390e+04 1.75342e+02 3.44399e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63831e+04 -2.06213e+03 -2.59368e+05 5.81266e+02 -1.44333e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45107e+04 -8.98226e+04 1.76566e+06 2.91772e+02 -5.26008e+01 Constr. rmsd 2.97407e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48689999 vol min/aver 0.362! load imb.: force 7.8% pme mesh/force 1.094 Step Time 48690000 97380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43029e+03 2.43667e+04 1.80021e+04 1.72800e+02 3.43283e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62110e+04 -2.09179e+03 -2.59298e+05 6.14090e+02 -1.44160e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53263e+04 -8.88332e+04 1.76569e+06 2.96138e+02 -1.87825e+02 Constr. rmsd 3.04755e-06 DD step 48690999 vol min/aver 0.345 load imb.: force 12.0% pme mesh/force 1.091 Step Time 48691000 97382.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31236e+03 2.48845e+04 1.78001e+04 1.71126e+02 3.49656e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62491e+04 -2.68677e+03 -2.58815e+05 6.53818e+02 -1.43934e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58080e+04 -8.81262e+04 1.76567e+06 2.98717e+02 9.74304e+01 Constr. rmsd 3.03023e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48691999 vol min/aver 0.357! load imb.: force 9.0% pme mesh/force 1.081 Step Time 48692000 97384.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53977e+03 2.41436e+04 1.80833e+04 2.03491e+02 3.45160e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60831e+04 -2.71711e+03 -2.58317e+05 6.24644e+02 -1.43905e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56887e+04 -8.82163e+04 1.76579e+06 2.98078e+02 2.99682e+01 Constr. rmsd 3.01615e-06 DD step 48692999 vol min/aver 0.371 load imb.: force 9.8% pme mesh/force 1.123 Step Time 48693000 97386.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53441e+03 2.45700e+04 1.80507e+04 2.37468e+02 3.45835e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62912e+04 -2.60329e+03 -2.58236e+05 5.97651e+02 -1.43099e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59439e+04 -8.71554e+04 1.76584e+06 2.99444e+02 5.41493e+01 Constr. rmsd 2.96727e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48693999 vol min/aver 0.380! load imb.: force 10.9% pme mesh/force 1.085 Step Time 48694000 97388.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51802e+03 2.42614e+04 1.81523e+04 1.48050e+02 3.66239e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63935e+04 -2.36837e+03 -2.58953e+05 6.76629e+02 -1.43509e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62275e+04 -8.72819e+04 1.76565e+06 3.00962e+02 3.11785e+02 Constr. rmsd 3.04585e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48694999 vol min/aver 0.373! load imb.: force 18.6% pme mesh/force 1.059 Step Time 48695000 97390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65281e+03 2.42105e+04 1.79722e+04 1.80089e+02 3.42735e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62970e+04 -2.65644e+03 -2.58358e+05 6.34067e+02 -1.43640e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52893e+04 -8.83506e+04 1.76565e+06 2.95940e+02 -2.66535e+02 Constr. rmsd 2.99213e-06 DD step 48695999 vol min/aver 0.344 load imb.: force 9.0% pme mesh/force 1.082 Step Time 48696000 97392.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25493e+03 2.42715e+04 1.77855e+04 2.02362e+02 3.39686e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61821e+04 -2.11937e+03 -2.58925e+05 6.52314e+02 -1.44299e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45108e+04 -8.97885e+04 1.76569e+06 2.91773e+02 2.97559e+02 Constr. rmsd 2.85366e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48696999 vol min/aver 0.348! load imb.: force 11.6% pme mesh/force 1.102 Step Time 48697000 97394.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37998e+03 2.42811e+04 1.78344e+04 2.09477e+02 3.46489e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63422e+04 -2.56463e+03 -2.58598e+05 6.22674e+02 -1.44028e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55336e+04 -8.84941e+04 1.76582e+06 2.97248e+02 -2.81120e+02 Constr. rmsd 2.97233e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48697999 vol min/aver 0.354! load imb.: force 13.3% pme mesh/force 1.034 Step Time 48698000 97396.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39517e+03 2.44488e+04 1.78767e+04 2.37257e+02 3.44660e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59957e+04 -1.92270e+03 -2.58615e+05 6.49361e+02 -1.43488e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58458e+04 -8.76426e+04 1.76571e+06 2.98919e+02 8.37066e+01 Constr. rmsd 2.98043e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48698999 vol min/aver 0.368! load imb.: force 12.3% pme mesh/force 1.105 Step Time 48699000 97398.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57701e+03 2.41278e+04 1.80042e+04 1.75526e+02 3.46866e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61349e+04 -1.23819e+03 -2.60169e+05 6.17739e+02 -1.44301e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57045e+04 -8.85965e+04 1.76570e+06 2.98163e+02 1.05302e+02 Constr. rmsd 3.05671e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48699999 vol min/aver 0.373! load imb.: force 11.6% pme mesh/force 1.053 Step Time 48700000 97400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52440e+03 2.43522e+04 1.80508e+04 1.83484e+02 3.47074e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63534e+04 -1.60854e+03 -2.59714e+05 6.29842e+02 -1.43758e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53940e+04 -8.83640e+04 1.76571e+06 2.96501e+02 1.17212e+02 Constr. rmsd 3.03127e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48700999 vol min/aver 0.378! load imb.: force 12.2% pme mesh/force 1.059 Step Time 48701000 97402.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44805e+03 2.41315e+04 1.78344e+04 2.15894e+02 3.37233e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63682e+04 -1.24960e+03 -2.60457e+05 6.80915e+02 -1.44656e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46441e+04 -9.00116e+04 1.76583e+06 2.92487e+02 2.15955e+02 Constr. rmsd 2.93287e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48701999 vol min/aver 0.372! load imb.: force 12.1% pme mesh/force 1.052 Step Time 48702000 97404.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33158e+03 2.47245e+04 1.81446e+04 1.86330e+02 3.40367e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64264e+04 -2.16959e+03 -2.59228e+05 6.23337e+02 -1.43557e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51771e+04 -8.83802e+04 1.76591e+06 2.95339e+02 -1.94208e+01 Constr. rmsd 2.91185e-06 DD step 48702999 vol min/aver 0.372 load imb.: force 9.6% pme mesh/force 1.087 Step Time 48703000 97406.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38491e+03 2.44856e+04 1.80019e+04 2.02496e+02 3.51384e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62188e+04 -1.74412e+03 -2.59329e+05 6.24490e+02 -1.43641e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51961e+04 -8.84449e+04 1.76599e+06 2.95441e+02 -6.95655e+01 Constr. rmsd 2.96634e-06 DD step 48703999 vol min/aver 0.377 load imb.: force 9.5% pme mesh/force 1.109 Step Time 48704000 97408.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42999e+03 2.43994e+04 1.79263e+04 1.98209e+02 3.33492e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59516e+04 -2.16194e+03 -2.59212e+05 6.65492e+02 -1.44468e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53059e+04 -8.91623e+04 1.76620e+06 2.96029e+02 1.23440e+02 Constr. rmsd 3.01600e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48704999 vol min/aver 0.387! load imb.: force 10.1% pme mesh/force 1.082 Step Time 48705000 97410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41678e+03 2.42763e+04 1.78853e+04 1.78252e+02 3.45741e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63627e+04 -2.81662e+03 -2.58589e+05 6.45187e+02 -1.44183e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51906e+04 -8.89927e+04 1.76617e+06 2.95412e+02 -6.43212e+01 Constr. rmsd 3.04079e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48705999 vol min/aver 0.381! load imb.: force 10.9% pme mesh/force 1.082 Step Time 48706000 97412.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50990e+03 2.44618e+04 1.80750e+04 2.16682e+02 3.41112e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62911e+04 -2.42334e+03 -2.59276e+05 5.88616e+02 -1.44145e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55967e+04 -8.85488e+04 1.76622e+06 2.97585e+02 1.14495e+01 Constr. rmsd 3.05636e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48706999 vol min/aver 0.363! load imb.: force 11.7% pme mesh/force 1.095 Step Time 48707000 97414.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54028e+03 2.41871e+04 1.79979e+04 1.67136e+02 3.40787e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59394e+04 -2.10127e+03 -2.59043e+05 6.34467e+02 -1.44270e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44350e+04 -8.98354e+04 1.76634e+06 2.91368e+02 9.51455e+01 Constr. rmsd 2.99617e-06 DD step 48707999 vol min/aver 0.365 load imb.: force 10.2% pme mesh/force 1.076 Step Time 48708000 97416.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30734e+03 2.43025e+04 1.78638e+04 1.91059e+02 3.45296e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59944e+04 -1.97538e+03 -2.59135e+05 6.01700e+02 -1.44397e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47753e+04 -8.96215e+04 1.76627e+06 2.93189e+02 3.73906e+02 Constr. rmsd 2.95185e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48708999 vol min/aver 0.382! load imb.: force 10.9% pme mesh/force 1.108 Step Time 48709000 97418.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51308e+03 2.45193e+04 1.81338e+04 1.70096e+02 3.34699e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59604e+04 -3.47422e+03 -2.57509e+05 6.17761e+02 -1.43722e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48663e+04 -8.88559e+04 1.76634e+06 2.93676e+02 -7.27367e+02 Constr. rmsd 2.89999e-06 DD step 48709999 vol min/aver 0.379 load imb.: force 11.6% pme mesh/force 1.098 Step Time 48710000 97420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61315e+03 2.39082e+04 1.82127e+04 1.53719e+02 3.47316e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57005e+04 -1.93190e+03 -2.59541e+05 6.31407e+02 -1.44780e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51075e+04 -8.96724e+04 1.76636e+06 2.94967e+02 -1.80857e+02 Constr. rmsd 2.85456e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 48710999 vol min/aver 0.369! load imb.: force 9.8% pme mesh/force 1.077 Step Time 48711000 97422.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58071e+03 2.46906e+04 1.79349e+04 1.79322e+02 3.46374e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60078e+04 -2.33837e+03 -2.58792e+05 6.33118e+02 -1.43640e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51063e+04 -8.85340e+04 1.76654e+06 2.94961e+02 3.60891e+02 Constr. rmsd 2.80916e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 48711999 vol min/aver 0.365! load imb.: force 9.0% pme mesh/force 1.077 Step Time 48712000 97424.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51020e+03 2.39403e+04 1.79786e+04 1.41159e+02 3.41884e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58906e+04 -2.62364e+03 -2.58761e+05 6.23009e+02 -1.44882e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52471e+04 -8.96348e+04 1.76645e+06 2.95714e+02 -5.14222e+02 Constr. rmsd 3.03681e-06 DD step 48712999 vol min/aver 0.323 load imb.: force 17.7% pme mesh/force 1.060 Step Time 48713000 97426.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46904e+03 2.42415e+04 1.79366e+04 1.65939e+02 3.52265e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57991e+04 -2.02833e+03 -2.59548e+05 6.34220e+02 -1.44808e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51274e+04 -8.96801e+04 1.76657e+06 2.95074e+02 3.53319e+02 Constr. rmsd 3.01000e-06 DD step 48713999 vol min/aver 0.313 load imb.: force 11.1% pme mesh/force 1.051 Step Time 48714000 97428.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67708e+03 2.44461e+04 1.79248e+04 1.41107e+02 3.45431e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58749e+04 -2.47770e+03 -2.58812e+05 6.45299e+02 -1.44126e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50097e+04 -8.91167e+04 1.76644e+06 2.94444e+02 -1.98435e+02 Constr. rmsd 3.00470e-06 DD step 48714999 vol min/aver 0.319 load imb.: force 11.5% pme mesh/force 1.057 Step Time 48715000 97430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64610e+03 2.43783e+04 1.79005e+04 1.78885e+02 3.44576e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59240e+04 -1.81908e+03 -2.59384e+05 6.22134e+02 -1.44107e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51630e+04 -8.89442e+04 1.76663e+06 2.95264e+02 2.87062e+01 Constr. rmsd 3.07689e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48715999 vol min/aver 0.318! load imb.: force 10.9% pme mesh/force 1.098 Step Time 48716000 97432.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56467e+03 2.48972e+04 1.79680e+04 1.73253e+02 3.37044e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59221e+04 -2.58045e+03 -2.57995e+05 5.98950e+02 -1.43081e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61025e+04 -8.69782e+04 1.76665e+06 3.00293e+02 -6.16831e+01 Constr. rmsd 3.01693e-06 DD step 48716999 vol min/aver 0.345 load imb.: force 11.8% pme mesh/force 1.059 Step Time 48717000 97434.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53736e+03 2.45741e+04 1.79874e+04 2.00538e+02 3.46678e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57639e+04 -1.57210e+03 -2.59569e+05 6.36134e+02 -1.43975e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58959e+04 -8.80795e+04 1.76661e+06 2.99187e+02 2.90791e+02 Constr. rmsd 3.16224e-06 DD step 48717999 vol min/aver 0.320 load imb.: force 12.9% pme mesh/force 1.064 Step Time 48718000 97436.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42293e+03 2.43854e+04 1.80086e+04 1.63849e+02 3.35664e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56612e+04 -1.89054e+03 -2.59174e+05 6.46382e+02 -1.44420e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60175e+04 -8.84024e+04 1.76656e+06 2.99838e+02 -8.19220e+01 Constr. rmsd 3.03869e-06 DD step 48718999 vol min/aver 0.329 load imb.: force 13.2% pme mesh/force 1.060 Step Time 48719000 97438.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59749e+03 2.43774e+04 1.78410e+04 1.91640e+02 3.41364e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58387e+04 -1.93406e+03 -2.59417e+05 5.95129e+02 -1.44496e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52283e+04 -8.92676e+04 1.76670e+06 2.95614e+02 -3.40822e+02 Constr. rmsd 3.01141e-06 DD step 48719999 vol min/aver 0.316 load imb.: force 10.3% pme mesh/force 1.130 Step Time 48720000 97440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26677e+03 2.39836e+04 1.78364e+04 1.89584e+02 3.45140e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61111e+04 -1.72380e+03 -2.59823e+05 6.11479e+02 -1.45096e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51936e+04 -8.99027e+04 1.76674e+06 2.95428e+02 1.82748e+02 Constr. rmsd 2.99532e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48720999 vol min/aver 0.345! load imb.: force 11.6% pme mesh/force 1.061 Step Time 48721000 97442.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70533e+03 2.45193e+04 1.79354e+04 1.82247e+02 3.39461e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61131e+04 -2.40734e+03 -2.59908e+05 6.43505e+02 -1.44822e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48666e+04 -8.99551e+04 1.76688e+06 2.93678e+02 -1.75349e+02 Constr. rmsd 3.07896e-06 DD step 48721999 vol min/aver 0.378 load imb.: force 9.6% pme mesh/force 1.081 Step Time 48722000 97444.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41934e+03 2.42367e+04 1.79303e+04 1.71420e+02 3.45234e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61182e+04 -2.01847e+03 -2.59480e+05 6.71560e+02 -1.44498e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48352e+04 -8.96632e+04 1.76691e+06 2.93509e+02 -2.77706e+01 Constr. rmsd 2.99830e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 48722999 vol min/aver 0.338! load imb.: force 10.4% pme mesh/force 1.094 Step Time 48723000 97446.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38368e+03 2.49005e+04 1.78421e+04 1.98987e+02 3.44228e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61993e+04 -2.40477e+03 -2.58960e+05 6.27947e+02 -1.43770e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45561e+04 -8.92143e+04 1.76679e+06 2.92016e+02 -2.40295e+02 Constr. rmsd 3.01720e-06 DD step 48723999 vol min/aver 0.345 load imb.: force 10.4% pme mesh/force 1.063 Step Time 48724000 97448.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36947e+03 2.44892e+04 1.79638e+04 1.96721e+02 3.37001e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62225e+04 -1.91775e+03 -2.59785e+05 6.43375e+02 -1.44448e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45631e+04 -8.98844e+04 1.76689e+06 2.92053e+02 -8.71788e+00 Constr. rmsd 3.01445e-06 DD step 48724999 vol min/aver 0.383 load imb.: force 8.5% pme mesh/force 1.063 Step Time 48725000 97450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43568e+03 2.41350e+04 1.80570e+04 2.14682e+02 3.53300e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63215e+04 -1.79577e+03 -2.59490e+05 6.40786e+02 -1.43948e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56403e+04 -8.83079e+04 1.76688e+06 2.97819e+02 -1.91471e+01 Constr. rmsd 3.03753e-06 DD step 48725999 vol min/aver 0.387 load imb.: force 12.3% pme mesh/force 1.078 Step Time 48726000 97452.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33847e+03 2.43465e+04 1.79812e+04 1.79224e+02 3.38678e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63487e+04 -2.32776e+03 -2.59178e+05 6.06465e+02 -1.44319e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50127e+04 -8.93062e+04 1.76693e+06 2.94459e+02 -3.26361e+02 Constr. rmsd 2.91965e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48726999 vol min/aver 0.364! load imb.: force 8.7% pme mesh/force 1.090 Step Time 48727000 97454.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37220e+03 2.43808e+04 1.81620e+04 2.06908e+02 3.45645e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60331e+04 -2.17668e+03 -2.59083e+05 6.07110e+02 -1.44041e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53772e+04 -8.86638e+04 1.76702e+06 2.96411e+02 1.46016e+02 Constr. rmsd 3.17200e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48727999 vol min/aver 0.357! load imb.: force 12.2% pme mesh/force 1.078 Step Time 48728000 97456.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47752e+03 2.43055e+04 1.78851e+04 1.73943e+02 3.41498e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60326e+04 -2.04018e+03 -2.59329e+05 6.04024e+02 -1.44475e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56653e+04 -8.88098e+04 1.76699e+06 2.97953e+02 3.17791e+01 Constr. rmsd 3.06025e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48728999 vol min/aver 0.338! load imb.: force 10.2% pme mesh/force 1.075 Step Time 48729000 97458.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52743e+03 2.41359e+04 1.79266e+04 1.74622e+02 3.38564e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62102e+04 -1.80261e+03 -2.59479e+05 6.20250e+02 -1.44301e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51129e+04 -8.91882e+04 1.76709e+06 2.94996e+02 -7.21732e+01 Constr. rmsd 2.97663e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48729999 vol min/aver 0.326! load imb.: force 10.0% pme mesh/force 1.132 Step Time 48730000 97460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45687e+03 2.43150e+04 1.80853e+04 1.67741e+02 3.45417e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61653e+04 -2.12870e+03 -2.59436e+05 5.93584e+02 -1.44327e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49101e+04 -8.94171e+04 1.76726e+06 2.93910e+02 -5.38280e+01 Constr. rmsd 2.93293e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48730999 vol min/aver 0.324! load imb.: force 9.9% pme mesh/force 1.104 Step Time 48731000 97462.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49298e+03 2.43152e+04 1.79879e+04 2.02683e+02 3.42906e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60085e+04 -1.93117e+03 -2.59633e+05 6.36958e+02 -1.44491e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51611e+04 -8.93297e+04 1.76747e+06 2.95254e+02 4.29466e+02 Constr. rmsd 2.95428e-06 DD step 48731999 vol min/aver 0.353 load imb.: force 8.0% pme mesh/force 1.102 Step Time 48732000 97464.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42508e+03 2.41526e+04 1.78896e+04 1.56784e+02 3.42454e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58676e+04 -2.67200e+03 -2.58689e+05 6.36220e+02 -1.44809e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52573e+04 -8.95512e+04 1.76729e+06 2.95769e+02 -2.47447e+02 Constr. rmsd 3.05075e-06 DD step 48732999 vol min/aver 0.329 load imb.: force 10.8% pme mesh/force 1.106 Step Time 48733000 97466.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67853e+03 2.42617e+04 1.79337e+04 2.32225e+02 3.43978e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60424e+04 -2.78210e+03 -2.58867e+05 6.59945e+02 -1.44401e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48578e+04 -8.95430e+04 1.76741e+06 2.93630e+02 -2.34478e+02 Constr. rmsd 3.07427e-06 DD step 48733999 vol min/aver 0.328 load imb.: force 10.7% pme mesh/force 1.084 Step Time 48734000 97468.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54155e+03 2.43694e+04 1.78418e+04 2.05091e+02 3.37907e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60494e+04 -2.62055e+03 -2.58307e+05 6.01756e+02 -1.43940e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51722e+04 -8.87676e+04 1.76730e+06 2.95313e+02 7.48264e+01 Constr. rmsd 2.98322e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48734999 vol min/aver 0.311! load imb.: force 11.1% pme mesh/force 1.075 Step Time 48735000 97470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51273e+03 2.40012e+04 1.80555e+04 1.77591e+02 3.44047e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58543e+04 -2.21387e+03 -2.58983e+05 6.60873e+02 -1.44494e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49394e+04 -8.95550e+04 1.76722e+06 2.94067e+02 1.19633e+02 Constr. rmsd 2.99926e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48735999 vol min/aver 0.298! load imb.: force 10.0% pme mesh/force 1.105 Step Time 48736000 97472.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40612e+03 2.41165e+04 1.79472e+04 2.32811e+02 3.34167e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61011e+04 -2.33893e+03 -2.59404e+05 6.08141e+02 -1.44990e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53948e+04 -8.95950e+04 1.76747e+06 2.96505e+02 9.77099e+01 Constr. rmsd 2.97009e-06 DD step 48736999 vol min/aver 0.307 load imb.: force 10.6% pme mesh/force 1.102 Step Time 48737000 97474.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36567e+03 2.39975e+04 1.81245e+04 2.15460e+02 3.36569e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59541e+04 -2.24026e+03 -2.59206e+05 6.12847e+02 -1.44810e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51825e+04 -8.96275e+04 1.76754e+06 2.95368e+02 -3.04654e+02 Constr. rmsd 2.95512e-06 DD step 48737999 vol min/aver 0.284 load imb.: force 12.7% pme mesh/force 1.089 Step Time 48738000 97476.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48453e+03 2.45923e+04 1.80468e+04 1.88271e+02 3.36093e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57018e+04 -2.85646e+03 -2.58477e+05 5.79768e+02 -1.44379e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51661e+04 -8.92130e+04 1.76758e+06 2.95281e+02 -4.71569e+02 Constr. rmsd 2.91897e-06 DD step 48738999 vol min/aver 0.283 load imb.: force 10.0% pme mesh/force 1.111 Step Time 48739000 97478.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59974e+03 2.42634e+04 1.80171e+04 2.17567e+02 3.41746e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59120e+04 -2.43642e+03 -2.59301e+05 6.40106e+02 -1.44670e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55674e+04 -8.91027e+04 1.76751e+06 2.97428e+02 5.42215e+01 Constr. rmsd 2.92370e-06 DD step 48739999 vol min/aver 0.298 load imb.: force 10.8% pme mesh/force 1.099 Step Time 48740000 97480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44467e+03 2.44914e+04 1.78605e+04 1.85512e+02 3.52686e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59661e+04 -2.33861e+03 -2.58901e+05 5.81776e+02 -1.44183e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60440e+04 -8.81391e+04 1.76756e+06 2.99980e+02 4.31232e+02 Constr. rmsd 3.09352e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 48740999 vol min/aver 0.291! load imb.: force 9.4% pme mesh/force 1.091 Step Time 48741000 97482.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43881e+03 2.45746e+04 1.79660e+04 2.17318e+02 3.45249e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57566e+04 -2.04129e+03 -2.59600e+05 6.03519e+02 -1.44632e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58862e+04 -8.87453e+04 1.76764e+06 2.99135e+02 -1.95685e+02 Constr. rmsd 3.04931e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48741999 vol min/aver 0.303! load imb.: force 15.4% pme mesh/force 1.090 Step Time 48742000 97484.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46390e+03 2.43247e+04 1.79460e+04 1.89795e+02 3.47636e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58594e+04 -1.67838e+03 -2.59693e+05 5.77378e+02 -1.44534e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57291e+04 -8.88049e+04 1.76773e+06 2.98294e+02 2.42825e+02 Constr. rmsd 2.96657e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48742999 vol min/aver 0.284! load imb.: force 9.2% pme mesh/force 1.090 Step Time 48743000 97486.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55276e+03 2.43592e+04 1.80528e+04 2.12634e+02 3.45693e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56469e+04 -3.12044e+03 -2.57760e+05 5.81096e+02 -1.44018e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51037e+04 -8.89146e+04 1.76786e+06 2.94947e+02 -9.18247e+01 Constr. rmsd 3.04002e-06 DD step 48743999 vol min/aver 0.297 load imb.: force 12.0% pme mesh/force 1.101 Step Time 48744000 97488.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38823e+03 2.39848e+04 1.78034e+04 1.69856e+02 3.41073e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57800e+04 -2.76238e+03 -2.58501e+05 6.38485e+02 -1.45088e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43889e+04 -9.06986e+04 1.76767e+06 2.91121e+02 -1.58503e+02 Constr. rmsd 2.90046e-06 DD step 48744999 vol min/aver 0.300 load imb.: force 11.7% pme mesh/force 1.088 Step Time 48745000 97490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40312e+03 2.43387e+04 1.80468e+04 1.66798e+02 3.39407e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57843e+04 -2.37887e+03 -2.58481e+05 6.46170e+02 -1.44080e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52399e+04 -8.88403e+04 1.76773e+06 2.95676e+02 -2.45267e+02 Constr. rmsd 3.05164e-06 DD step 48745999 vol min/aver 0.307 load imb.: force 14.3% pme mesh/force 1.084 Step Time 48746000 97492.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47918e+03 2.41106e+04 1.78507e+04 2.01708e+02 3.48535e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57857e+04 -2.73388e+03 -2.58048e+05 6.18884e+02 -1.44250e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52156e+04 -8.90342e+04 1.76784e+06 2.95546e+02 -5.99805e+01 Constr. rmsd 3.08525e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48746999 vol min/aver 0.332! load imb.: force 10.4% pme mesh/force 1.076 Step Time 48747000 97494.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54071e+03 2.46791e+04 1.79190e+04 1.85596e+02 3.42533e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56322e+04 -2.52622e+03 -2.57916e+05 5.78960e+02 -1.43481e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51608e+04 -8.83203e+04 1.76798e+06 2.95252e+02 -2.73331e+02 Constr. rmsd 3.05047e-06 DD step 48747999 vol min/aver 0.335 load imb.: force 13.4% pme mesh/force 1.081 Step Time 48748000 97496.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50479e+03 2.45091e+04 1.79096e+04 1.69635e+02 3.36156e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56969e+04 -2.20484e+03 -2.59008e+05 5.93899e+02 -1.44468e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51645e+04 -8.93032e+04 1.76807e+06 2.95272e+02 1.12147e+02 Constr. rmsd 2.99637e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48748999 vol min/aver 0.335! load imb.: force 12.7% pme mesh/force 1.090 Step Time 48749000 97498.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41870e+03 2.43875e+04 1.79706e+04 1.93650e+02 3.39597e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58491e+04 -2.06465e+03 -2.59783e+05 6.62177e+02 -1.44970e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57103e+04 -8.92594e+04 1.76813e+06 2.98193e+02 -5.12155e+01 Constr. rmsd 2.97832e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48749999 vol min/aver 0.340! load imb.: force 9.8% pme mesh/force 1.112 Step Time 48750000 97500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35233e+03 2.40019e+04 1.80717e+04 1.58170e+02 3.41341e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57744e+04 -1.53004e+03 -2.59650e+05 6.57439e+02 -1.44751e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50598e+04 -8.96912e+04 1.76808e+06 2.94712e+02 1.46080e+02 Constr. rmsd 3.01419e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48750999 vol min/aver 0.358! load imb.: force 11.4% pme mesh/force 1.105 Step Time 48751000 97502.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50096e+03 2.45252e+04 1.79874e+04 1.82372e+02 3.43612e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57204e+04 -2.32236e+03 -2.58401e+05 6.97221e+02 -1.43674e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53741e+04 -8.83000e+04 1.76809e+06 2.96394e+02 -3.34256e+01 Constr. rmsd 3.07095e-06 DD step 48751999 vol min/aver 0.337 load imb.: force 10.1% pme mesh/force 1.101 Step Time 48752000 97504.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35084e+03 2.41927e+04 1.82137e+04 2.23325e+02 3.50615e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57514e+04 -2.69594e+03 -2.58335e+05 5.92742e+02 -1.44200e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43297e+04 -8.98706e+04 1.76800e+06 2.90804e+02 1.16206e+02 Constr. rmsd 2.95066e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48752999 vol min/aver 0.343! load imb.: force 9.2% pme mesh/force 1.143 Step Time 48753000 97506.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56700e+03 2.39328e+04 1.81747e+04 1.99104e+02 3.51909e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58285e+04 -2.30212e+03 -2.58761e+05 6.38751e+02 -1.44203e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47123e+04 -8.94911e+04 1.76808e+06 2.92852e+02 4.60207e+02 Constr. rmsd 2.97343e-06 DD step 48753999 vol min/aver 0.346 load imb.: force 11.7% pme mesh/force 1.096 Step Time 48754000 97508.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49728e+03 2.40238e+04 1.79837e+04 1.55323e+02 3.44270e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57743e+04 -1.88755e+03 -2.59619e+05 6.24549e+02 -1.45005e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48767e+04 -9.01284e+04 1.76798e+06 2.93731e+02 -2.67571e+02 Constr. rmsd 3.08521e-06 DD step 48754999 vol min/aver 0.348 load imb.: force 11.2% pme mesh/force 1.070 Step Time 48755000 97510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48530e+03 2.39924e+04 1.79777e+04 2.03601e+02 3.41276e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58028e+04 -2.58125e+03 -2.59219e+05 6.40919e+02 -1.45284e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50434e+04 -9.02410e+04 1.76807e+06 2.94624e+02 -4.64344e+02 Constr. rmsd 2.85710e-06 DD step 48755999 vol min/aver 0.337 load imb.: force 11.9% pme mesh/force 1.111 Step Time 48756000 97512.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46673e+03 2.45284e+04 1.80181e+04 1.56168e+02 3.39952e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56619e+04 -3.18209e+03 -2.57881e+05 6.26568e+02 -1.44206e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50702e+04 -8.91354e+04 1.76802e+06 2.94767e+02 -4.22654e+02 Constr. rmsd 3.05890e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 48756999 vol min/aver 0.320! load imb.: force 12.7% pme mesh/force 1.060 Step Time 48757000 97514.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45855e+03 2.42613e+04 1.80934e+04 1.81021e+02 3.44305e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57927e+04 -2.75210e+03 -2.58542e+05 6.22549e+02 -1.44442e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61284e+04 -8.83131e+04 1.76815e+06 3.00432e+02 7.63044e+01 Constr. rmsd 2.96599e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48757999 vol min/aver 0.352! load imb.: force 9.6% pme mesh/force 1.090 Step Time 48758000 97516.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33271e+03 2.42165e+04 1.78459e+04 1.78973e+02 3.55268e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60458e+04 -1.89075e+03 -2.60005e+05 6.67892e+02 -1.45055e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55981e+04 -8.94569e+04 1.76824e+06 2.97593e+02 2.35232e+02 Constr. rmsd 2.99155e-06 DD step 48758999 vol min/aver 0.345 load imb.: force 10.2% pme mesh/force 1.049 Step Time 48759000 97518.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43184e+03 2.43681e+04 1.79737e+04 1.87833e+02 3.58878e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58762e+04 -2.49031e+03 -2.58954e+05 6.56699e+02 -1.44361e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60033e+04 -8.83582e+04 1.76831e+06 2.99762e+02 1.27377e+02 Constr. rmsd 3.01540e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 48759999 vol min/aver 0.353! load imb.: force 9.4% pme mesh/force 1.057 Step Time 48760000 97520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51148e+03 2.43468e+04 1.79729e+04 1.64384e+02 3.40440e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58338e+04 -2.22502e+03 -2.58768e+05 6.50068e+02 -1.44109e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52564e+04 -8.88526e+04 1.76848e+06 2.95764e+02 -3.51295e+02 Constr. rmsd 2.91685e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48760999 vol min/aver 0.335! load imb.: force 11.5% pme mesh/force 1.090 Step Time 48761000 97522.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45279e+03 2.48327e+04 1.80490e+04 1.82277e+02 3.42279e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58702e+04 -1.79657e+03 -2.59101e+05 6.26837e+02 -1.43461e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57571e+04 -8.77040e+04 1.76844e+06 2.98444e+02 1.57208e+02 Constr. rmsd 3.09116e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48761999 vol min/aver 0.335! load imb.: force 11.0% pme mesh/force 1.105 Step Time 48762000 97524.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48914e+03 2.43104e+04 1.79869e+04 2.08892e+02 3.31896e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57019e+04 -2.47340e+03 -2.59143e+05 5.89708e+02 -1.45011e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50668e+04 -8.99437e+04 1.76844e+06 2.94749e+02 -6.67131e+02 Constr. rmsd 2.97954e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48762999 vol min/aver 0.333! load imb.: force 8.7% pme mesh/force 1.121 Step Time 48763000 97526.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50742e+03 2.47792e+04 1.80020e+04 1.79108e+02 3.51240e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57587e+04 -2.52092e+03 -2.58388e+05 6.15597e+02 -1.43554e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53781e+04 -8.81759e+04 1.76860e+06 2.96415e+02 4.58698e+02 Constr. rmsd 2.99889e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48763999 vol min/aver 0.322! load imb.: force 9.7% pme mesh/force 1.142 Step Time 48764000 97528.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21245e+03 2.43691e+04 1.79729e+04 1.81623e+02 3.45020e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57913e+04 -2.49324e+03 -2.58835e+05 6.56116e+02 -1.44695e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50303e+04 -8.96645e+04 1.76850e+06 2.94554e+02 2.33318e+02 Constr. rmsd 2.96623e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48764999 vol min/aver 0.329! load imb.: force 8.5% pme mesh/force 1.080 Step Time 48765000 97530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64535e+03 2.42657e+04 1.80180e+04 1.69321e+02 3.45446e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57238e+04 -2.04668e+03 -2.59619e+05 6.04317e+02 -1.44785e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52416e+04 -8.95436e+04 1.76861e+06 2.95685e+02 2.18664e+02 Constr. rmsd 3.09167e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48765999 vol min/aver 0.345! load imb.: force 11.6% pme mesh/force 1.067 Step Time 48766000 97532.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46075e+03 2.44900e+04 1.79590e+04 2.18466e+02 3.44986e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57558e+04 -3.08704e+03 -2.58268e+05 5.78430e+02 -1.44443e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47349e+04 -8.97077e+04 1.76877e+06 2.92973e+02 -5.25875e+01 Constr. rmsd 3.05196e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48766999 vol min/aver 0.347! load imb.: force 9.9% pme mesh/force 1.107 Step Time 48767000 97534.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48245e+03 2.39579e+04 1.79031e+04 2.03718e+02 3.38801e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58763e+04 -2.35635e+03 -2.59532e+05 6.25237e+02 -1.45452e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48334e+04 -9.06186e+04 1.76876e+06 2.93500e+02 2.09812e+02 Constr. rmsd 2.89114e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 48767999 vol min/aver 0.348! load imb.: force 9.8% pme mesh/force 1.116 Step Time 48768000 97536.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61436e+03 2.44563e+04 1.79599e+04 1.55297e+02 3.45121e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58187e+04 -2.14189e+03 -2.59566e+05 5.83902e+02 -1.44668e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53214e+04 -8.93466e+04 1.76874e+06 2.96112e+02 3.07872e+01 Constr. rmsd 2.98934e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 48768999 vol min/aver 0.339! load imb.: force 9.7% pme mesh/force 1.125 Step Time 48769000 97538.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37736e+03 2.41485e+04 1.79167e+04 1.94539e+02 3.43475e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58464e+04 -2.46917e+03 -2.59047e+05 6.29921e+02 -1.44968e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49606e+04 -9.00072e+04 1.76872e+06 2.94181e+02 2.39836e+02 Constr. rmsd 3.02993e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48769999 vol min/aver 0.341! load imb.: force 8.0% pme mesh/force 1.114 Step Time 48770000 97540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54000e+03 2.40437e+04 1.78168e+04 1.67262e+02 3.35532e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59356e+04 -2.11917e+03 -2.59211e+05 5.73762e+02 -1.44897e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52702e+04 -8.96272e+04 1.76870e+06 2.95838e+02 -1.26151e+02 Constr. rmsd 2.97468e-06 DD step 48770999 vol min/aver 0.338 load imb.: force 12.5% pme mesh/force 1.033 Step Time 48771000 97542.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32173e+03 2.39366e+04 1.79159e+04 1.92568e+02 3.49075e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61436e+04 -2.09100e+03 -2.59080e+05 6.10845e+02 -1.44559e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51465e+04 -8.94121e+04 1.76851e+06 2.95176e+02 3.18446e+02 Constr. rmsd 3.44041e-06 DD step 48771999 vol min/aver 0.357 load imb.: force 12.1% pme mesh/force 1.114 Step Time 48772000 97544.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52362e+03 2.44515e+04 1.79348e+04 1.89090e+02 3.45957e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58843e+04 -2.26288e+03 -2.58354e+05 6.47166e+02 -1.43527e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53131e+04 -8.82140e+04 1.76851e+06 2.96067e+02 7.02416e+00 Constr. rmsd 2.97828e-06 DD step 48772999 vol min/aver 0.339 load imb.: force 10.8% pme mesh/force 1.126 Step Time 48773000 97546.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37712e+03 2.40663e+04 1.80745e+04 1.81816e+02 3.40602e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57226e+04 -2.63719e+03 -2.58641e+05 5.86918e+02 -1.44863e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41649e+04 -9.06984e+04 1.76859e+06 2.89922e+02 -5.37980e+02 Constr. rmsd 2.86317e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48773999 vol min/aver 0.342! load imb.: force 8.5% pme mesh/force 1.120 Step Time 48774000 97548.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37268e+03 2.38958e+04 1.80117e+04 1.66275e+02 3.46272e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56637e+04 -2.65277e+03 -2.59130e+05 5.98992e+02 -1.45611e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49226e+04 -9.06882e+04 1.76875e+06 2.93977e+02 -7.02303e+01 Constr. rmsd 2.97933e-06 DD step 48774999 vol min/aver 0.340 load imb.: force 14.8% pme mesh/force 1.068 Step Time 48775000 97550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41620e+03 2.40511e+04 1.80056e+04 1.82258e+02 3.49402e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56405e+04 -2.02070e+03 -2.59402e+05 6.82248e+02 -1.44950e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48751e+04 -9.00754e+04 1.76877e+06 2.93723e+02 1.54249e+02 Constr. rmsd 3.02581e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48775999 vol min/aver 0.349! load imb.: force 10.7% pme mesh/force 1.070 Step Time 48776000 97552.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60694e+03 2.44006e+04 1.79891e+04 1.94331e+02 3.51548e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57095e+04 -1.73676e+03 -2.59156e+05 6.19995e+02 -1.43857e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55586e+04 -8.82984e+04 1.76890e+06 2.97382e+02 4.99711e+02 Constr. rmsd 3.04470e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 48776999 vol min/aver 0.350! load imb.: force 10.3% pme mesh/force 1.123 Step Time 48777000 97554.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45245e+03 2.45551e+04 1.79138e+04 1.83148e+02 3.45573e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57268e+04 -2.74689e+03 -2.58689e+05 6.27159e+02 -1.44521e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52453e+04 -8.92761e+04 1.76890e+06 2.95705e+02 -1.77293e+02 Constr. rmsd 2.98690e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 48777999 vol min/aver 0.351! load imb.: force 10.8% pme mesh/force 1.108 Step Time 48778000 97556.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68861e+03 2.40771e+04 1.79896e+04 1.90921e+02 3.41508e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57102e+04 -2.84799e+03 -2.58409e+05 6.08456e+02 -1.44577e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58496e+04 -8.87274e+04 1.76892e+06 2.98939e+02 -8.34156e+02 Constr. rmsd 3.05977e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 48778999 vol min/aver 0.326! load imb.: force 11.1% pme mesh/force 1.071 Step Time 48779000 97558.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44472e+03 2.44938e+04 1.80094e+04 1.58100e+02 3.37144e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54838e+04 -2.31939e+03 -2.58316e+05 5.94822e+02 -1.44080e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55774e+04 -8.85023e+04 1.76903e+06 2.97482e+02 2.15146e+02 Constr. rmsd 3.01127e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 48779999 vol min/aver 0.322! load imb.: force 13.9% pme mesh/force 1.083 Step Time 48780000 97560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50637e+03 2.44581e+04 1.79437e+04 1.90529e+02 3.56751e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60593e+04 -2.52766e+03 -2.58422e+05 6.15212e+02 -1.43609e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50711e+04 -8.85380e+04 1.76914e+06 2.94772e+02 3.49963e+02 Constr. rmsd 3.02762e-06 DD step 48780999 vol min/aver 0.315 load imb.: force 7.8% pme mesh/force 1.123 Step Time 48781000 97562.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58400e+03 2.43878e+04 1.79284e+04 2.06111e+02 3.42825e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56104e+04 -1.61747e+03 -2.58776e+05 6.62722e+02 -1.43585e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50544e+04 -8.85311e+04 1.76916e+06 2.94683e+02 -1.06107e+02 Constr. rmsd 2.84539e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 48781999 vol min/aver 0.312! load imb.: force 12.2% pme mesh/force 1.056 Step Time 48782000 97564.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42320e+03 2.41034e+04 1.79728e+04 1.73972e+02 3.44282e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56087e+04 -1.70287e+03 -2.59199e+05 5.67049e+02 -1.44610e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52756e+04 -8.93340e+04 1.76907e+06 2.95867e+02 2.48065e+01 Constr. rmsd 2.92265e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48782999 vol min/aver 0.295! load imb.: force 10.2% pme mesh/force 1.092 Step Time 48783000 97566.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30732e+03 2.38649e+04 1.81004e+04 1.98177e+02 3.50348e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57021e+04 -3.01472e+03 -2.58397e+05 6.36105e+02 -1.45099e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50149e+04 -9.00843e+04 1.76914e+06 2.94471e+02 2.49336e+00 Constr. rmsd 2.94531e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 48783999 vol min/aver 0.330! load imb.: force 10.6% pme mesh/force 1.083 Step Time 48784000 97568.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42433e+03 2.41063e+04 1.78932e+04 1.97217e+02 3.38905e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58038e+04 -2.41905e+03 -2.58877e+05 6.10827e+02 -1.44871e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59187e+04 -8.89522e+04 1.76946e+06 2.99309e+02 -5.88746e+01 Constr. rmsd 3.17608e-06 DD step 48784999 vol min/aver 0.312 load imb.: force 9.3% pme mesh/force 1.097 Step Time 48785000 97570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52944e+03 2.42822e+04 1.79363e+04 1.85013e+02 3.37303e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57885e+04 -2.29905e+03 -2.59124e+05 5.92964e+02 -1.44736e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50679e+04 -8.96680e+04 1.76954e+06 2.94755e+02 -5.33499e+02 Constr. rmsd 2.96186e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 48785999 vol min/aver 0.319! load imb.: force 11.1% pme mesh/force 1.088 Step Time 48786000 97572.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32271e+03 2.40876e+04 1.80368e+04 1.57165e+02 3.51525e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59032e+04 -2.57088e+03 -2.58686e+05 6.14787e+02 -1.44619e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50882e+04 -8.95312e+04 1.76944e+06 2.94864e+02 3.98349e+01 Constr. rmsd 2.96633e-06 DD step 48786999 vol min/aver 0.328 load imb.: force 10.4% pme mesh/force 1.108 Step Time 48787000 97574.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49100e+03 2.44110e+04 1.80222e+04 1.62435e+02 3.44772e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58914e+04 -2.99944e+03 -2.58879e+05 6.13547e+02 -1.44840e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55628e+04 -8.92769e+04 1.76947e+06 2.97404e+02 1.98624e+02 Constr. rmsd 2.99250e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 48787999 vol min/aver 0.340! load imb.: force 12.5% pme mesh/force 1.074 Step Time 48788000 97576.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69476e+03 2.42708e+04 1.80105e+04 1.98581e+02 3.47167e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56545e+04 -2.26010e+03 -2.59577e+05 6.20106e+02 -1.44916e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43089e+04 -9.06071e+04 1.76956e+06 2.90693e+02 -1.74055e+02 Constr. rmsd 2.78610e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 48788999 vol min/aver 0.344! load imb.: force 11.3% pme mesh/force 1.120 Step Time 48789000 97578.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45261e+03 2.42333e+04 1.79556e+04 1.45839e+02 3.47581e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58962e+04 -2.52277e+03 -2.58926e+05 5.92074e+02 -1.44697e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48151e+04 -8.98823e+04 1.76973e+06 2.93402e+02 -5.78172e+01 Constr. rmsd 3.07162e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 48789999 vol min/aver 0.306! load imb.: force 11.7% pme mesh/force 1.076 Step Time 48790000 97580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35384e+03 2.40794e+04 1.80751e+04 1.92080e+02 3.46874e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58713e+04 -1.91156e+03 -2.59784e+05 5.95087e+02 -1.45060e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48839e+04 -9.01760e+04 1.76976e+06 2.93770e+02 5.80507e+02 Constr. rmsd 2.92467e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 48790999 vol min/aver 0.309! load imb.: force 13.2% pme mesh/force 1.117 Step Time 48791000 97582.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51359e+03 2.42937e+04 1.78719e+04 1.76581e+02 3.50115e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58936e+04 -2.32071e+03 -2.59087e+05 6.41615e+02 -1.44515e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54826e+04 -8.90327e+04 1.76963e+06 2.96975e+02 -2.48689e+02 Constr. rmsd 2.97231e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 48791999 vol min/aver 0.318! load imb.: force 9.2% pme mesh/force 1.097 Step Time 48792000 97584.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28969e+03 2.38115e+04 1.78757e+04 1.67388e+02 3.46501e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58932e+04 -2.31934e+03 -2.59721e+05 5.78895e+02 -1.45959e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56180e+04 -9.03410e+04 1.76968e+06 2.97699e+02 1.97154e+02 Constr. rmsd 3.02668e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 48792999 vol min/aver 0.324! load imb.: force 12.1% pme mesh/force 1.086 Step Time 48793000 97586.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49012e+03 2.40588e+04 1.79845e+04 1.78270e+02 3.51065e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59632e+04 -2.47505e+03 -2.59077e+05 6.43825e+02 -1.44722e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50840e+04 -8.96385e+04 1.76965e+06 2.94841e+02 1.18447e+02 Constr. rmsd 3.02768e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 48793999 vol min/aver 0.329! load imb.: force 9.8% pme mesh/force 1.096 Step Time 48794000 97588.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45734e+03 2.44152e+04 1.80730e+04 1.77407e+02 3.39702e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57795e+04 -1.90598e+03 -2.59142e+05 5.94977e+02 -1.44154e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49278e+04 -8.92258e+04 1.76964e+06 2.94005e+02 1.30198e+02 Constr. rmsd 2.99400e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 48794999 vol min/aver 0.332! load imb.: force 10.2% pme mesh/force 1.111 Step Time 48795000 97590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43911e+03 2.42957e+04 1.79621e+04 1.69943e+02 3.46211e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59980e+04 -2.44553e+03 -2.58828e+05 6.26245e+02 -1.44320e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53421e+04 -8.89778e+04 1.76985e+06 2.96223e+02 2.10802e+02 Constr. rmsd 3.07385e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 48795999 vol min/aver 0.311! load imb.: force 9.2% pme mesh/force 1.062 Step Time 48796000 97592.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44688e+03 2.44178e+04 1.79099e+04 2.14117e+02 3.43542e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58411e+04 -2.14282e+03 -2.59664e+05 6.73616e+02 -1.44868e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56148e+04 -8.92529e+04 1.76982e+06 2.97682e+02 -1.35378e+02 Constr. rmsd 2.99186e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 48796999 vol min/aver 0.318! load imb.: force 10.7% pme mesh/force 1.087 Step Time 48797000 97594.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49457e+03 2.43550e+04 1.80595e+04 1.84470e+02 3.46288e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57974e+04 -2.32508e+03 -2.58545e+05 6.03635e+02 -1.43913e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51862e+04 -8.87266e+04 1.76997e+06 2.95388e+02 8.23975e+01 Constr. rmsd 2.99918e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 48797999 vol min/aver 0.304! load imb.: force 11.1% pme mesh/force 1.079 Step Time 48798000 97596.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38469e+03 2.42990e+04 1.78816e+04 1.56049e+02 3.39498e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58305e+04 -1.91465e+03 -2.59226e+05 6.22381e+02 -1.44572e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57620e+04 -8.88096e+04 1.76991e+06 2.98470e+02 4.44555e+02 Constr. rmsd 3.10808e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 48798999 vol min/aver 0.325! load imb.: force 9.7% pme mesh/force 1.052 Step Time 48799000 97598.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57771e+03 2.43022e+04 1.79654e+04 1.55721e+02 3.44635e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58867e+04 -2.18141e+03 -2.59044e+05 6.43354e+02 -1.44248e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57347e+04 -8.85132e+04 1.76992e+06 2.98324e+02 -5.41568e+01 Constr. rmsd 3.09615e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48799999 vol min/aver 0.296! load imb.: force 10.3% pme mesh/force 1.079 Step Time 48800000 97600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51128e+03 2.43210e+04 1.82491e+04 1.76379e+02 3.37619e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57027e+04 -2.99446e+03 -2.58286e+05 6.21906e+02 -1.44322e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47144e+04 -8.96076e+04 1.77005e+06 2.92863e+02 -1.49133e+02 Constr. rmsd 2.95241e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48800999 vol min/aver 0.287! load imb.: force 11.6% pme mesh/force 1.075 Step Time 48801000 97602.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53116e+03 2.46184e+04 1.78703e+04 1.59405e+02 3.30849e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57000e+04 -2.18481e+03 -2.59328e+05 6.10575e+02 -1.44714e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46980e+04 -9.00165e+04 1.77011e+06 2.92775e+02 -4.89865e+02 Constr. rmsd 2.93808e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 48801999 vol min/aver 0.300! load imb.: force 9.9% pme mesh/force 1.093 Step Time 48802000 97604.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57455e+03 2.43465e+04 1.78894e+04 1.60968e+02 3.41291e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56950e+04 -2.71693e+03 -2.58613e+05 6.21300e+02 -1.44629e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51967e+04 -8.94327e+04 1.77004e+06 2.95445e+02 -1.10411e+02 Constr. rmsd 3.00913e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 48802999 vol min/aver 0.286! load imb.: force 20.1% pme mesh/force 1.036 Step Time 48803000 97606.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55410e+03 2.41783e+04 1.80251e+04 1.60629e+02 3.44577e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56991e+04 -2.59246e+03 -2.58276e+05 6.23164e+02 -1.44182e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53316e+04 -8.88502e+04 1.77020e+06 2.96166e+02 2.05787e+01 Constr. rmsd 3.00533e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 48803999 vol min/aver 0.312! load imb.: force 10.3% pme mesh/force 1.068 Step Time 48804000 97608.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58625e+03 2.41932e+04 1.81156e+04 1.72985e+02 3.34465e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56802e+04 -2.92675e+03 -2.58483e+05 5.90616e+02 -1.44727e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48797e+04 -8.98470e+04 1.77014e+06 2.93748e+02 -4.33172e+02 Constr. rmsd 2.90212e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 48804999 vol min/aver 0.333! load imb.: force 10.3% pme mesh/force 1.062 Step Time 48805000 97610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64422e+03 2.45250e+04 1.80370e+04 2.04516e+02 3.41877e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55297e+04 -2.71421e+03 -2.58197e+05 6.24998e+02 -1.43927e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53466e+04 -8.85806e+04 1.77014e+06 2.96247e+02 -5.05487e+02 Constr. rmsd 2.89012e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 48805999 vol min/aver 0.355! load imb.: force 12.0% pme mesh/force 1.064 Step Time 48806000 97612.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60579e+03 2.46098e+04 1.80033e+04 1.92313e+02 3.38498e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57025e+04 -2.13771e+03 -2.58791e+05 5.98970e+02 -1.43831e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58845e+04 -8.79466e+04 1.77017e+06 2.99126e+02 3.34800e+02 Constr. rmsd 3.04219e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 48806999 vol min/aver 0.344! load imb.: force 12.8% pme mesh/force 1.065 Step Time 48807000 97614.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52454e+03 2.45048e+04 1.80268e+04 1.56781e+02 3.43200e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56535e+04 -2.03822e+03 -2.58523e+05 6.37970e+02 -1.43625e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53824e+04 -8.82422e+04 1.77006e+06 2.96438e+02 1.69922e+02 Constr. rmsd 2.93495e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 48807999 vol min/aver 0.322! load imb.: force 9.6% pme mesh/force 1.080 Step Time 48808000 97616.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49669e+03 2.39179e+04 1.80077e+04 1.99114e+02 3.43071e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59489e+04 -2.03287e+03 -2.58847e+05 5.87722e+02 -1.44291e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51270e+04 -8.91638e+04 1.77021e+06 2.95071e+02 -4.38525e+01 Constr. rmsd 2.98939e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48808999 vol min/aver 0.300! load imb.: force 8.6% pme mesh/force 1.087 Step Time 48809000 97618.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56045e+03 2.41176e+04 1.78490e+04 1.78856e+02 3.47572e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54973e+04 -2.53453e+03 -2.58654e+05 6.24741e+02 -1.44884e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52669e+04 -8.96174e+04 1.77042e+06 2.95820e+02 9.39134e+01 Constr. rmsd 2.95937e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48809999 vol min/aver 0.319! load imb.: force 9.0% pme mesh/force 1.131 Step Time 48810000 97620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46629e+03 2.45515e+04 1.79076e+04 2.13956e+02 3.55356e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57345e+04 -2.58262e+03 -2.58243e+05 6.11059e+02 -1.43787e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52969e+04 -8.84903e+04 1.77046e+06 2.95981e+02 1.92162e+02 Constr. rmsd 3.04853e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48810999 vol min/aver 0.306! load imb.: force 11.5% pme mesh/force 1.086 Step Time 48811000 97622.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68744e+03 2.44701e+04 1.80376e+04 1.77176e+02 3.34308e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54693e+04 -2.62788e+03 -2.57692e+05 6.74891e+02 -1.43460e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51681e+04 -8.82923e+04 1.77042e+06 2.95291e+02 -5.08021e+02 Constr. rmsd 3.07510e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48811999 vol min/aver 0.310! load imb.: force 12.4% pme mesh/force 1.097 Step Time 48812000 97624.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38336e+03 2.44787e+04 1.79327e+04 1.92968e+02 3.51290e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58887e+04 -2.11590e+03 -2.59010e+05 6.02761e+02 -1.44134e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52787e+04 -8.88553e+04 1.77065e+06 2.95883e+02 4.37544e+02 Constr. rmsd 2.99368e-06 DD step 48812999 vol min/aver 0.332 load imb.: force 11.9% pme mesh/force 1.119 Step Time 48813000 97626.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49759e+03 2.44789e+04 1.78528e+04 1.83613e+02 3.44429e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59880e+04 -2.78554e+03 -2.58532e+05 5.98082e+02 -1.44274e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55033e+04 -8.87706e+04 1.77066e+06 2.97085e+02 1.88210e+00 Constr. rmsd 2.99073e-06 DD step 48813999 vol min/aver 0.326 load imb.: force 11.8% pme mesh/force 1.111 Step Time 48814000 97628.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53235e+03 2.44992e+04 1.80259e+04 1.92367e+02 3.50394e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57683e+04 -2.34805e+03 -2.58420e+05 6.21783e+02 -1.43624e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61616e+04 -8.74626e+04 1.77073e+06 3.00609e+02 6.47645e+02 Constr. rmsd 3.04075e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48814999 vol min/aver 0.318! load imb.: force 9.6% pme mesh/force 1.117 Step Time 48815000 97630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53587e+03 2.45993e+04 1.82812e+04 2.12444e+02 3.45407e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57769e+04 -2.63828e+03 -2.58195e+05 6.48193e+02 -1.43325e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59318e+04 -8.73930e+04 1.77071e+06 2.99379e+02 1.13249e+02 Constr. rmsd 3.07352e-06 DD step 48815999 vol min/aver 0.328 load imb.: force 11.4% pme mesh/force 1.088 Step Time 48816000 97632.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50447e+03 2.45448e+04 1.79338e+04 2.50672e+02 3.42204e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57021e+04 -2.67322e+03 -2.57965e+05 6.25421e+02 -1.43655e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52898e+04 -8.83654e+04 1.77076e+06 2.95943e+02 6.93135e+01 Constr. rmsd 2.94449e-06 DD step 48816999 vol min/aver 0.350 load imb.: force 12.8% pme mesh/force 1.065 Step Time 48817000 97634.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54024e+03 2.44563e+04 1.80754e+04 1.65038e+02 3.49002e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57542e+04 -2.82221e+03 -2.57956e+05 6.28567e+02 -1.43668e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52778e+04 -8.83905e+04 1.77080e+06 2.95879e+02 3.76095e+01 Constr. rmsd 2.87282e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48817999 vol min/aver 0.357! load imb.: force 11.1% pme mesh/force 1.056 Step Time 48818000 97636.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47568e+03 2.42551e+04 1.82124e+04 1.88913e+02 3.43340e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57572e+04 -2.90836e+03 -2.58018e+05 6.06554e+02 -1.43998e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52484e+04 -8.87492e+04 1.77078e+06 2.95721e+02 -5.50741e+02 Constr. rmsd 2.95481e-06 DD step 48818999 vol min/aver 0.346 load imb.: force 13.7% pme mesh/force 1.072 Step Time 48819000 97638.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44483e+03 2.38308e+04 1.84087e+04 1.57263e+02 3.54950e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59229e+04 -2.90551e+03 -2.58129e+05 5.99998e+02 -1.44121e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54079e+04 -8.87130e+04 1.77075e+06 2.96575e+02 -5.31679e+01 Constr. rmsd 3.02242e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48819999 vol min/aver 0.350! load imb.: force 9.9% pme mesh/force 1.080 Step Time 48820000 97640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31088e+03 2.42919e+04 1.81340e+04 1.85075e+02 3.46401e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60284e+04 -2.33765e+03 -2.59567e+05 6.11916e+02 -1.44878e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55586e+04 -8.93198e+04 1.77081e+06 2.97382e+02 4.14179e+02 Constr. rmsd 2.92584e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48820999 vol min/aver 0.342! load imb.: force 10.3% pme mesh/force 1.074 Step Time 48821000 97642.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47653e+03 2.41141e+04 1.81080e+04 1.86229e+02 3.41325e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59507e+04 -2.36036e+03 -2.59173e+05 6.07772e+02 -1.44676e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45558e+04 -9.01204e+04 1.77084e+06 2.92014e+02 -1.50434e+02 Constr. rmsd 2.94545e-06 DD step 48821999 vol min/aver 0.358 load imb.: force 12.4% pme mesh/force 1.077 Step Time 48822000 97644.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42403e+03 2.44011e+04 1.78819e+04 2.03005e+02 3.43086e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58461e+04 -1.72758e+03 -2.59479e+05 6.41391e+02 -1.44378e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48546e+04 -8.95235e+04 1.77085e+06 2.93613e+02 2.40105e+02 Constr. rmsd 2.95470e-06 DD step 48822999 vol min/aver 0.351 load imb.: force 11.8% pme mesh/force 1.109 Step Time 48823000 97646.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64964e+03 2.42018e+04 1.80452e+04 1.44751e+02 3.38618e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57459e+04 -2.83539e+03 -2.58010e+05 6.15637e+02 -1.44056e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54767e+04 -8.85791e+04 1.77071e+06 2.96943e+02 -3.73353e+02 Constr. rmsd 3.15039e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 48823999 vol min/aver 0.368! load imb.: force 10.6% pme mesh/force 1.075 Step Time 48824000 97648.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47384e+03 2.43525e+04 1.78472e+04 1.37113e+02 3.31240e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59194e+04 -2.69883e+03 -2.58331e+05 6.46318e+02 -1.44341e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56907e+04 -8.86507e+04 1.77082e+06 2.98089e+02 -4.70983e+01 Constr. rmsd 2.98837e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 48824999 vol min/aver 0.393! load imb.: force 15.1% pme mesh/force 1.036 Step Time 48825000 97650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39194e+03 2.41485e+04 1.77355e+04 1.69366e+02 3.48194e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58375e+04 -2.89760e+03 -2.58140e+05 6.03994e+02 -1.44669e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50899e+04 -8.95786e+04 1.77096e+06 2.94873e+02 1.06748e+02 Constr. rmsd 2.92437e-06 DD step 48825999 vol min/aver 0.370 load imb.: force 8.9% pme mesh/force 1.093 Step Time 48826000 97652.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37618e+03 2.45814e+04 1.79859e+04 1.75284e+02 3.44802e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59766e+04 -2.36382e+03 -2.58728e+05 6.26802e+02 -1.43922e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46743e+04 -8.92474e+04 1.77104e+06 2.92648e+02 1.82349e+01 Constr. rmsd 2.85347e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 48826999 vol min/aver 0.335! load imb.: force 11.1% pme mesh/force 1.056 Step Time 48827000 97654.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42821e+03 2.40748e+04 1.78703e+04 1.76040e+02 3.42796e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56740e+04 -3.01866e+03 -2.58418e+05 6.31358e+02 -1.45154e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51207e+04 -9.00330e+04 1.77104e+06 2.95038e+02 -2.82557e+02 Constr. rmsd 3.08983e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 48827999 vol min/aver 0.318! load imb.: force 8.2% pme mesh/force 1.068 Step Time 48828000 97656.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35234e+03 2.41773e+04 1.79432e+04 2.03191e+02 3.52498e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59634e+04 -1.89478e+03 -2.59846e+05 6.14555e+02 -1.44962e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46389e+04 -9.03231e+04 1.77123e+06 2.92459e+02 4.93587e+02 Constr. rmsd 2.88028e-06 DD step 48828999 vol min/aver 0.324 load imb.: force 9.8% pme mesh/force 1.105 Step Time 48829000 97658.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37037e+03 2.41600e+04 1.80691e+04 1.89544e+02 3.43735e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59893e+04 -2.19172e+03 -2.59581e+05 6.02069e+02 -1.44955e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48011e+04 -9.01537e+04 1.77134e+06 2.93327e+02 -8.88684e+01 Constr. rmsd 2.97494e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 48829999 vol min/aver 0.351! load imb.: force 11.3% pme mesh/force 1.077 Step Time 48830000 97660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61333e+03 2.44811e+04 1.78092e+04 1.80864e+02 3.48761e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61430e+04 -2.09151e+03 -2.59463e+05 5.73894e+02 -1.44266e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49940e+04 -8.92717e+04 1.77148e+06 2.94360e+02 2.43456e+02 Constr. rmsd 2.94534e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 48830999 vol min/aver 0.344! load imb.: force 10.3% pme mesh/force 1.063 Step Time 48831000 97662.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53264e+03 2.44901e+04 1.78969e+04 1.50500e+02 3.38978e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57503e+04 -2.68827e+03 -2.58919e+05 6.35428e+02 -1.44762e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54174e+04 -8.93441e+04 1.77148e+06 2.96626e+02 -2.04179e+02 Constr. rmsd 2.83367e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 48831999 vol min/aver 0.355! load imb.: force 10.4% pme mesh/force 1.063 Step Time 48832000 97664.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43948e+03 2.45074e+04 1.79581e+04 1.82135e+02 3.49135e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56469e+04 -2.10800e+03 -2.60009e+05 6.33064e+02 -1.45259e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53433e+04 -8.99156e+04 1.77154e+06 2.96229e+02 8.09932e+01 Constr. rmsd 2.93392e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 48832999 vol min/aver 0.370! load imb.: force 10.6% pme mesh/force 1.080 Step Time 48833000 97666.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54239e+03 2.39545e+04 1.78882e+04 1.75440e+02 3.55896e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58930e+04 -2.60046e+03 -2.58788e+05 6.02909e+02 -1.44773e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48455e+04 -8.99277e+04 1.77161e+06 2.93565e+02 -2.38713e+02 Constr. rmsd 3.04077e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48833999 vol min/aver 0.335! load imb.: force 10.7% pme mesh/force 1.097 Step Time 48834000 97668.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46258e+03 2.42680e+04 1.79666e+04 1.75819e+02 3.43103e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58240e+04 -2.42764e+03 -2.58447e+05 6.22643e+02 -1.44124e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49153e+04 -8.92085e+04 1.77148e+06 2.93938e+02 1.49280e+02 Constr. rmsd 2.97323e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48834999 vol min/aver 0.360! load imb.: force 9.8% pme mesh/force 1.120 Step Time 48835000 97670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40412e+03 2.44931e+04 1.81051e+04 1.89889e+02 3.40032e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55527e+04 -2.37633e+03 -2.58826e+05 6.63623e+02 -1.44394e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53341e+04 -8.90599e+04 1.77166e+06 2.96180e+02 -1.75207e+02 Constr. rmsd 2.84606e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 48835999 vol min/aver 0.351! load imb.: force 10.3% pme mesh/force 1.087 Step Time 48836000 97672.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32351e+03 2.42826e+04 1.79733e+04 2.00420e+02 3.44697e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59367e+04 -1.93749e+03 -2.59831e+05 5.95550e+02 -1.45009e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46447e+04 -9.03644e+04 1.77163e+06 2.92490e+02 1.97030e+01 Constr. rmsd 3.03563e-06 DD step 48836999 vol min/aver 0.365 load imb.: force 11.4% pme mesh/force 1.109 Step Time 48837000 97674.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40825e+03 2.39939e+04 1.81075e+04 1.88401e+02 3.36845e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57813e+04 -3.39323e+03 -2.58015e+05 6.04777e+02 -1.44955e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54257e+04 -8.95295e+04 1.77142e+06 2.96670e+02 -7.23800e+02 Constr. rmsd 2.97608e-06 DD step 48837999 vol min/aver 0.373 load imb.: force 9.8% pme mesh/force 1.118 Step Time 48838000 97676.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55316e+03 2.37514e+04 1.79770e+04 1.66275e+02 3.54165e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58594e+04 -2.48306e+03 -2.58399e+05 5.93311e+02 -1.44439e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48182e+04 -8.96212e+04 1.77154e+06 2.93418e+02 6.06364e+01 Constr. rmsd 3.06482e-06 DD step 48838999 vol min/aver 0.354 load imb.: force 7.9% pme mesh/force 1.121 Step Time 48839000 97678.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42352e+03 2.47118e+04 1.80638e+04 1.69410e+02 3.52588e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57827e+04 -2.52531e+03 -2.58794e+05 6.24658e+02 -1.44017e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54848e+04 -8.85324e+04 1.77178e+06 2.96987e+02 1.53876e+02 Constr. rmsd 2.90068e-06 DD step 48839999 vol min/aver 0.365 load imb.: force 13.1% pme mesh/force 1.082 Step Time 48840000 97680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41018e+03 2.47502e+04 1.79516e+04 2.36686e+02 3.42291e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54664e+04 -2.48849e+03 -2.58004e+05 5.90224e+02 -1.43664e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49065e+04 -8.87580e+04 1.77180e+06 2.93891e+02 2.05016e+02 Constr. rmsd 2.93157e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48840999 vol min/aver 0.342! load imb.: force 11.8% pme mesh/force 1.079 Step Time 48841000 97682.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48899e+03 2.49767e+04 1.80828e+04 1.75617e+02 3.48708e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54627e+04 -2.56475e+03 -2.57804e+05 6.25933e+02 -1.43069e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58007e+04 -8.72686e+04 1.77180e+06 2.98678e+02 1.57795e+02 Constr. rmsd 3.05941e-06 DD step 48841999 vol min/aver 0.351 load imb.: force 13.3% pme mesh/force 1.038 Step Time 48842000 97684.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40276e+03 2.49810e+04 1.80578e+04 1.80175e+02 3.44692e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54713e+04 -3.07238e+03 -2.57097e+05 6.20581e+02 -1.43008e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60583e+04 -8.69502e+04 1.77171e+06 3.00056e+02 -1.91351e+02 Constr. rmsd 3.09403e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48842999 vol min/aver 0.312! load imb.: force 9.7% pme mesh/force 1.084 Step Time 48843000 97686.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45386e+03 2.43082e+04 1.78296e+04 1.61621e+02 3.48893e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56961e+04 -2.20141e+03 -2.58582e+05 6.63391e+02 -1.44182e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49256e+04 -8.92565e+04 1.77170e+06 2.93993e+02 9.02337e+02 Constr. rmsd 2.86966e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48843999 vol min/aver 0.314! load imb.: force 7.7% pme mesh/force 1.117 Step Time 48844000 97688.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54640e+03 2.40453e+04 1.80280e+04 1.53733e+02 3.40004e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58617e+04 -2.77544e+03 -2.58059e+05 5.88097e+02 -1.44211e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56929e+04 -8.85180e+04 1.77169e+06 2.98100e+02 -3.70959e+01 Constr. rmsd 3.03881e-06 DD step 48844999 vol min/aver 0.302 load imb.: force 16.5% pme mesh/force 1.122 Step Time 48845000 97690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43152e+03 2.47740e+04 1.79466e+04 1.79088e+02 3.37804e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56860e+04 -1.99809e+03 -2.58968e+05 6.43825e+02 -1.43927e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51671e+04 -8.87600e+04 1.77180e+06 2.95286e+02 6.14757e+01 Constr. rmsd 2.88817e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 48845999 vol min/aver 0.289! load imb.: force 9.2% pme mesh/force 1.124 Step Time 48846000 97692.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53941e+03 2.44920e+04 1.80808e+04 2.00339e+02 3.40422e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56265e+04 -2.56842e+03 -2.59048e+05 5.45992e+02 -1.44727e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53436e+04 -8.93836e+04 1.77186e+06 2.96231e+02 -9.02845e+01 Constr. rmsd 2.91887e-06 DD step 48846999 vol min/aver 0.285 load imb.: force 8.8% pme mesh/force 1.132 Step Time 48847000 97694.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39041e+03 2.37932e+04 1.79586e+04 1.99153e+02 3.40895e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57057e+04 -2.16022e+03 -2.59167e+05 6.23111e+02 -1.45248e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53007e+04 -8.99471e+04 1.77185e+06 2.96001e+02 8.51431e+01 Constr. rmsd 2.85720e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 48847999 vol min/aver 0.317! load imb.: force 10.0% pme mesh/force 1.108 Step Time 48848000 97696.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52121e+03 2.44281e+04 1.79741e+04 1.78028e+02 3.54106e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57110e+04 -2.43568e+03 -2.58233e+05 6.11298e+02 -1.43704e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54279e+04 -8.82764e+04 1.77189e+06 2.96682e+02 -6.98384e+01 Constr. rmsd 2.94486e-06 DD step 48848999 vol min/aver 0.311 load imb.: force 10.8% pme mesh/force 1.095 Step Time 48849000 97698.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59326e+03 2.40015e+04 1.80614e+04 2.24646e+02 3.59073e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58570e+04 -2.22250e+03 -2.59048e+05 6.41376e+02 -1.44301e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57892e+04 -8.85119e+04 1.77188e+06 2.98616e+02 -7.41111e+00 Constr. rmsd 3.02617e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 48849999 vol min/aver 0.332! load imb.: force 10.0% pme mesh/force 1.086 Step Time 48850000 97700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55037e+03 2.40127e+04 1.79722e+04 1.68607e+02 3.34902e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57618e+04 -2.29807e+03 -2.59230e+05 6.19104e+02 -1.45094e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52738e+04 -8.98200e+04 1.77191e+06 2.95857e+02 -1.98565e+02 Constr. rmsd 3.03378e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48850999 vol min/aver 0.338! load imb.: force 11.2% pme mesh/force 1.102 Step Time 48851000 97702.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50556e+03 2.43935e+04 1.79124e+04 1.84217e+02 3.39112e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58589e+04 -2.30983e+03 -2.58605e+05 5.99204e+02 -1.44070e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49009e+04 -8.91691e+04 1.77202e+06 2.93861e+02 2.16318e+02 Constr. rmsd 2.98094e-06 DD step 48851999 vol min/aver 0.325 load imb.: force 8.7% pme mesh/force 1.068 Step Time 48852000 97704.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44040e+03 2.45954e+04 1.80168e+04 2.20507e+02 3.39721e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59015e+04 -2.52736e+03 -2.58194e+05 6.23210e+02 -1.43526e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53537e+04 -8.81724e+04 1.77210e+06 2.96285e+02 -1.74184e+02 Constr. rmsd 3.09026e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48852999 vol min/aver 0.314! load imb.: force 9.4% pme mesh/force 1.099 Step Time 48853000 97706.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44448e+03 2.43311e+04 1.82223e+04 1.77353e+02 3.45118e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58179e+04 -1.63318e+03 -2.59811e+05 6.27635e+02 -1.44372e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54262e+04 -8.89462e+04 1.77206e+06 2.96673e+02 -5.04266e+01 Constr. rmsd 2.93780e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48853999 vol min/aver 0.328! load imb.: force 10.9% pme mesh/force 1.075 Step Time 48854000 97708.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60921e+03 2.48024e+04 1.80818e+04 1.67995e+02 3.41425e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57494e+04 -2.53237e+03 -2.58581e+05 6.56185e+02 -1.43632e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53559e+04 -8.82762e+04 1.77214e+06 2.96297e+02 3.37903e+01 Constr. rmsd 3.04261e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48854999 vol min/aver 0.341! load imb.: force 10.0% pme mesh/force 1.086 Step Time 48855000 97710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45776e+03 2.45515e+04 1.81780e+04 1.82642e+02 3.52694e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57489e+04 -2.42254e+03 -2.58577e+05 6.33216e+02 -1.43721e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54299e+04 -8.82906e+04 1.77207e+06 2.96693e+02 1.52706e+02 Constr. rmsd 2.95676e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 48855999 vol min/aver 0.341! load imb.: force 12.4% pme mesh/force 1.044 Step Time 48856000 97712.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55618e+03 2.47575e+04 1.80627e+04 1.80473e+02 3.46170e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59969e+04 -2.19785e+03 -2.59022e+05 6.55616e+02 -1.43549e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54377e+04 -8.81113e+04 1.77210e+06 2.96734e+02 -3.52260e+02 Constr. rmsd 2.94633e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48856999 vol min/aver 0.341! load imb.: force 9.9% pme mesh/force 1.098 Step Time 48857000 97714.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45834e+03 2.44435e+04 1.79759e+04 1.80258e+02 3.40554e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59954e+04 -2.77372e+03 -2.57799e+05 5.98084e+02 -1.43515e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49921e+04 -8.85233e+04 1.77215e+06 2.94349e+02 -5.43939e+02 Constr. rmsd 2.95939e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48857999 vol min/aver 0.351! load imb.: force 14.6% pme mesh/force 1.103 Step Time 48858000 97716.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56327e+03 2.41359e+04 1.81091e+04 1.69702e+02 3.42396e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58964e+04 -2.48378e+03 -2.58420e+05 6.00807e+02 -1.44005e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58383e+04 -8.81669e+04 1.77237e+06 2.98878e+02 -1.75794e+01 Constr. rmsd 2.97647e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48858999 vol min/aver 0.348! load imb.: force 11.0% pme mesh/force 1.074 Step Time 48859000 97718.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50557e+03 2.43037e+04 1.80129e+04 1.73503e+02 3.42938e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62534e+04 -2.09680e+03 -2.59884e+05 5.71686e+02 -1.44730e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50510e+04 -8.96794e+04 1.77249e+06 2.94665e+02 3.49451e+02 Constr. rmsd 3.02794e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48859999 vol min/aver 0.336! load imb.: force 10.2% pme mesh/force 1.107 Step Time 48860000 97720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66485e+03 2.43298e+04 1.79739e+04 1.70657e+02 3.44415e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61087e+04 -2.69290e+03 -2.58883e+05 6.04310e+02 -1.44279e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47285e+04 -8.95508e+04 1.77257e+06 2.92939e+02 -3.61926e+02 Constr. rmsd 2.83783e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48860999 vol min/aver 0.320! load imb.: force 9.5% pme mesh/force 1.109 Step Time 48861000 97722.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41665e+03 2.44322e+04 1.81146e+04 1.55081e+02 3.43126e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62448e+04 -2.16861e+03 -2.59677e+05 6.47535e+02 -1.44404e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52568e+04 -8.91471e+04 1.77248e+06 2.95766e+02 -3.91641e+01 Constr. rmsd 3.07119e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 48861999 vol min/aver 0.315! load imb.: force 9.3% pme mesh/force 1.107 Step Time 48862000 97724.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43022e+03 2.42731e+04 1.81177e+04 1.67359e+02 3.52673e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58144e+04 -2.94001e+03 -2.58406e+05 6.28907e+02 -1.44387e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58522e+04 -8.85351e+04 1.77258e+06 2.98953e+02 2.35689e+01 Constr. rmsd 3.24552e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48862999 vol min/aver 0.317! load imb.: force 9.6% pme mesh/force 1.095 Step Time 48863000 97726.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22267e+03 2.42743e+04 1.81034e+04 2.03817e+02 3.61575e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61045e+04 -2.58909e+03 -2.59181e+05 6.24085e+02 -1.44622e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54477e+04 -8.91741e+04 1.77252e+06 2.96788e+02 3.41977e+02 Constr. rmsd 3.02983e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48863999 vol min/aver 0.323! load imb.: force 10.3% pme mesh/force 1.091 Step Time 48864000 97728.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46086e+03 2.44109e+04 1.81884e+04 1.53100e+02 3.51216e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58201e+04 -2.50619e+03 -2.58660e+05 5.98981e+02 -1.44021e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52656e+04 -8.87558e+04 1.77262e+06 2.95813e+02 5.52000e+00 Constr. rmsd 2.90506e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48864999 vol min/aver 0.307! load imb.: force 10.6% pme mesh/force 1.089 Step Time 48865000 97730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57672e+03 2.44757e+04 1.83277e+04 1.70965e+02 3.50477e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57679e+04 -2.62982e+03 -2.57972e+05 6.35350e+02 -1.43143e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50613e+04 -8.80818e+04 1.77262e+06 2.94720e+02 -3.62398e+02 Constr. rmsd 3.02059e-06 DD step 48865999 vol min/aver 0.318 load imb.: force 10.1% pme mesh/force 1.089 Step Time 48866000 97732.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48244e+03 2.40516e+04 1.82103e+04 2.03238e+02 3.54156e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59935e+04 -2.24823e+03 -2.58655e+05 6.23684e+02 -1.43797e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49742e+04 -8.88223e+04 1.77248e+06 2.94253e+02 4.50828e+02 Constr. rmsd 2.94984e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 48866999 vol min/aver 0.359! load imb.: force 14.2% pme mesh/force 1.047 Step Time 48867000 97734.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54474e+03 2.43663e+04 1.80652e+04 1.80859e+02 3.34992e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57788e+04 -1.97250e+03 -2.59032e+05 6.45358e+02 -1.44073e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56219e+04 -8.84515e+04 1.77254e+06 2.97721e+02 -1.23434e+02 Constr. rmsd 2.98214e-06 DD step 48867999 vol min/aver 0.330 load imb.: force 9.6% pme mesh/force 1.113 Step Time 48868000 97736.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49856e+03 2.45473e+04 1.82495e+04 1.64149e+02 3.36211e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57248e+04 -2.68182e+03 -2.58203e+05 6.66367e+02 -1.43672e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50346e+04 -8.86374e+04 1.77265e+06 2.94577e+02 -1.03029e+02 Constr. rmsd 2.93342e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48868999 vol min/aver 0.338! load imb.: force 9.8% pme mesh/force 1.120 Step Time 48869000 97738.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36405e+03 2.43534e+04 1.82395e+04 2.00189e+02 3.47597e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58768e+04 -2.33730e+03 -2.58546e+05 6.19873e+02 -1.43753e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50828e+04 -8.86703e+04 1.77273e+06 2.94835e+02 1.80485e+02 Constr. rmsd 2.98340e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48869999 vol min/aver 0.341! load imb.: force 10.9% pme mesh/force 1.089 Step Time 48870000 97740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37509e+03 2.47006e+04 1.79780e+04 2.01144e+02 3.41627e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57929e+04 -3.26633e+03 -2.57809e+05 6.21387e+02 -1.43990e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49457e+04 -8.90444e+04 1.77282e+06 2.94101e+02 2.32611e+02 Constr. rmsd 3.02332e-06 DD step 48870999 vol min/aver 0.344 load imb.: force 10.8% pme mesh/force 1.089 Step Time 48871000 97742.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56691e+03 2.44450e+04 1.80691e+04 2.05434e+02 3.30371e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58629e+04 -2.45550e+03 -2.59348e+05 6.37915e+02 -1.44713e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44914e+04 -9.02216e+04 1.77288e+06 2.91669e+02 -7.28615e+02 Constr. rmsd 2.95832e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48871999 vol min/aver 0.356! load imb.: force 8.8% pme mesh/force 1.129 Step Time 48872000 97744.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48942e+03 2.42126e+04 1.81139e+04 1.81573e+02 3.42116e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58766e+04 -1.91898e+03 -2.59604e+05 6.19528e+02 -1.44608e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53707e+04 -8.92375e+04 1.77281e+06 2.96376e+02 2.24854e+02 Constr. rmsd 3.05334e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 48872999 vol min/aver 0.356! load imb.: force 15.2% pme mesh/force 1.052 Step Time 48873000 97746.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46601e+03 2.43819e+04 1.80344e+04 1.90434e+02 3.42312e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58915e+04 -2.46339e+03 -2.59048e+05 6.23731e+02 -1.44500e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54284e+04 -8.90714e+04 1.77306e+06 2.96685e+02 -2.53010e+02 Constr. rmsd 2.95483e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48873999 vol min/aver 0.347! load imb.: force 9.7% pme mesh/force 1.079 Step Time 48874000 97748.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44263e+03 2.42619e+04 1.78652e+04 2.18680e+02 3.56338e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58712e+04 -2.90239e+03 -2.57725e+05 6.15144e+02 -1.43789e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61770e+04 -8.76124e+04 1.77306e+06 3.00691e+02 3.62935e+02 Constr. rmsd 3.09132e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48874999 vol min/aver 0.341! load imb.: force 9.9% pme mesh/force 1.107 Step Time 48875000 97750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39769e+03 2.42587e+04 1.81183e+04 2.01307e+02 3.44944e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58880e+04 -2.48316e+03 -2.58930e+05 6.36780e+02 -1.44463e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49083e+04 -8.95544e+04 1.77306e+06 2.93901e+02 3.66434e+02 Constr. rmsd 2.94229e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48875999 vol min/aver 0.340! load imb.: force 10.4% pme mesh/force 1.090 Step Time 48876000 97752.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62784e+03 2.45027e+04 1.80722e+04 1.86384e+02 3.35543e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60712e+04 -2.77184e+03 -2.58454e+05 6.40933e+02 -1.43769e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55524e+04 -8.82163e+04 1.77308e+06 2.97349e+02 2.23678e+01 Constr. rmsd 2.88760e-06 DD step 48876999 vol min/aver 0.317 load imb.: force 13.8% pme mesh/force 1.058 Step Time 48877000 97754.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63884e+03 2.39554e+04 1.79569e+04 1.72882e+02 3.50682e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62799e+04 -1.66672e+03 -2.59571e+05 5.98934e+02 -1.44128e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55509e+04 -8.85776e+04 1.77306e+06 2.97340e+02 1.36502e+02 Constr. rmsd 2.98457e-06 DD step 48877999 vol min/aver 0.337 load imb.: force 9.5% pme mesh/force 1.103 Step Time 48878000 97756.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56545e+03 2.41904e+04 1.80244e+04 2.24987e+02 3.41799e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58923e+04 -2.42512e+03 -2.58196e+05 5.90540e+02 -1.43715e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51206e+04 -8.85945e+04 1.77299e+06 2.95037e+02 -1.08928e+02 Constr. rmsd 3.08269e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48878999 vol min/aver 0.352! load imb.: force 12.8% pme mesh/force 1.071 Step Time 48879000 97758.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35773e+03 2.43150e+04 1.78603e+04 1.53686e+02 3.43348e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61473e+04 -2.95523e+03 -2.58599e+05 6.69051e+02 -1.44618e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51918e+04 -8.94260e+04 1.77306e+06 2.95418e+02 9.80710e+01 Constr. rmsd 2.94207e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48879999 vol min/aver 0.347! load imb.: force 10.7% pme mesh/force 1.070 Step Time 48880000 97760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62177e+03 2.43776e+04 1.79356e+04 1.71835e+02 3.38197e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58837e+04 -2.50394e+03 -2.58547e+05 6.47680e+02 -1.44031e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50111e+04 -8.90202e+04 1.77328e+06 2.94451e+02 -6.89588e+01 Constr. rmsd 2.85151e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48880999 vol min/aver 0.352! load imb.: force 9.6% pme mesh/force 1.069 Step Time 48881000 97762.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60563e+03 2.45662e+04 1.79595e+04 1.75797e+02 3.43797e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58900e+04 -3.26929e+03 -2.58328e+05 6.00965e+02 -1.44362e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50785e+04 -8.92830e+04 1.77349e+06 2.94812e+02 -3.25767e+02 Constr. rmsd 3.15301e-06 DD step 48881999 vol min/aver 0.370 load imb.: force 9.2% pme mesh/force 1.090 Step Time 48882000 97764.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24289e+03 2.44053e+04 1.80350e+04 1.89386e+02 3.53488e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60847e+04 -3.54288e+03 -2.58375e+05 6.41041e+02 -1.44785e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54669e+04 -8.93182e+04 1.77337e+06 2.96891e+02 4.66558e+01 Constr. rmsd 2.94153e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 48882999 vol min/aver 0.367! load imb.: force 11.8% pme mesh/force 1.064 Step Time 48883000 97766.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41660e+03 2.43319e+04 1.79763e+04 2.07295e+02 3.44542e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58051e+04 -2.66041e+03 -2.58951e+05 6.37328e+02 -1.44792e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53206e+04 -8.94710e+04 1.77341e+06 2.96108e+02 -7.32744e+01 Constr. rmsd 2.97510e-06 DD step 48883999 vol min/aver 0.352 load imb.: force 10.3% pme mesh/force 1.093 Step Time 48884000 97768.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53017e+03 2.42015e+04 1.79441e+04 1.73438e+02 3.51252e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59174e+04 -2.47604e+03 -2.59045e+05 6.12635e+02 -1.44630e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52867e+04 -8.93428e+04 1.77349e+06 2.95926e+02 1.09755e+01 Constr. rmsd 3.04280e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48884999 vol min/aver 0.363! load imb.: force 9.5% pme mesh/force 1.080 Step Time 48885000 97770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62782e+03 2.44101e+04 1.79440e+04 1.96382e+02 3.41132e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61423e+04 -2.80306e+03 -2.58030e+05 6.53006e+02 -1.43448e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50895e+04 -8.83590e+04 1.77347e+06 2.94871e+02 -1.43260e+02 Constr. rmsd 3.17745e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48885999 vol min/aver 0.310! load imb.: force 12.1% pme mesh/force 1.096 Step Time 48886000 97772.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46758e+03 2.45612e+04 1.80673e+04 1.84581e+02 3.58090e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60149e+04 -2.42453e+03 -2.58721e+05 6.59301e+02 -1.43610e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54475e+04 -8.81621e+04 1.77337e+06 2.96787e+02 2.00797e+02 Constr. rmsd 3.07789e-06 DD step 48886999 vol min/aver 0.290 load imb.: force 11.4% pme mesh/force 1.053 Step Time 48887000 97774.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69163e+03 2.42851e+04 1.80858e+04 1.94714e+02 3.44257e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59119e+04 -2.90577e+03 -2.58011e+05 6.67703e+02 -1.43637e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61310e+04 -8.75060e+04 1.77344e+06 3.00445e+02 -5.51601e+02 Constr. rmsd 3.14334e-06 DD step 48887999 vol min/aver 0.290 load imb.: force 9.0% pme mesh/force 1.089 Step Time 48888000 97776.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56013e+03 2.49458e+04 1.80996e+04 2.03070e+02 3.39164e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59402e+04 -2.74319e+03 -2.58434e+05 6.89316e+02 -1.43348e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56274e+04 -8.77205e+04 1.77356e+06 2.97750e+02 -3.49259e+02 Constr. rmsd 3.13233e-06 DD step 48888999 vol min/aver 0.303 load imb.: force 11.4% pme mesh/force 1.070 Step Time 48889000 97778.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42531e+03 2.46307e+04 1.78348e+04 1.98005e+02 3.50314e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61328e+04 -2.56523e+03 -2.58651e+05 6.47665e+02 -1.43844e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57371e+04 -8.81065e+04 1.77351e+06 2.98337e+02 4.01506e+01 Constr. rmsd 3.07526e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48889999 vol min/aver 0.308! load imb.: force 10.0% pme mesh/force 1.067 Step Time 48890000 97780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43668e+03 2.41936e+04 1.79073e+04 2.10682e+02 3.45028e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60643e+04 -2.35221e+03 -2.59152e+05 6.60928e+02 -1.44580e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53620e+04 -8.92181e+04 1.77347e+06 2.96329e+02 -2.99880e+02 Constr. rmsd 3.01028e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48890999 vol min/aver 0.301! load imb.: force 8.5% pme mesh/force 1.064 Step Time 48891000 97782.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39721e+03 2.43632e+04 1.77963e+04 1.85522e+02 3.45991e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61198e+04 -2.86072e+03 -2.58131e+05 6.28863e+02 -1.44041e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47178e+04 -8.93230e+04 1.77349e+06 2.92881e+02 -4.13328e+01 Constr. rmsd 2.91236e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48891999 vol min/aver 0.309! load imb.: force 11.0% pme mesh/force 1.068 Step Time 48892000 97784.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49673e+03 2.41160e+04 1.78656e+04 1.84890e+02 3.44316e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59565e+04 -2.81245e+03 -2.59409e+05 6.47091e+02 -1.45512e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50137e+04 -9.04982e+04 1.77357e+06 2.94465e+02 -3.43302e+02 Constr. rmsd 2.94753e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48892999 vol min/aver 0.319! load imb.: force 10.0% pme mesh/force 1.059 Step Time 48893000 97786.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45229e+03 2.41323e+04 1.76987e+04 1.78853e+02 3.36833e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59759e+04 -2.16189e+03 -2.59776e+05 6.43555e+02 -1.45488e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54930e+04 -8.99945e+04 1.77376e+06 2.97031e+02 1.87413e+02 Constr. rmsd 2.98065e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48893999 vol min/aver 0.336! load imb.: force 15.3% pme mesh/force 1.053 Step Time 48894000 97788.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33524e+03 2.46059e+04 1.78857e+04 2.26807e+02 3.40956e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58962e+04 -2.36384e+03 -2.59035e+05 5.96895e+02 -1.44442e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47157e+04 -8.97266e+04 1.77383e+06 2.92870e+02 5.23309e+02 Constr. rmsd 2.88952e-06 DD step 48894999 vol min/aver 0.318 load imb.: force 14.6% pme mesh/force 1.044 Step Time 48895000 97790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62393e+03 2.43269e+04 1.79347e+04 1.54742e+02 3.37516e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57864e+04 -2.07721e+03 -2.59347e+05 6.90768e+02 -1.44532e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55943e+04 -8.89373e+04 1.77385e+06 2.97573e+02 2.96813e+02 Constr. rmsd 2.95532e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48895999 vol min/aver 0.356! load imb.: force 10.7% pme mesh/force 1.072 Step Time 48896000 97792.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47467e+03 2.48323e+04 1.80424e+04 1.79036e+02 3.46664e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56750e+04 -2.46438e+03 -2.58750e+05 6.42349e+02 -1.43902e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55853e+04 -8.83169e+04 1.77381e+06 2.97524e+02 -1.80921e+01 Constr. rmsd 3.10808e-06 DD step 48896999 vol min/aver 0.323 load imb.: force 10.5% pme mesh/force 1.119 Step Time 48897000 97794.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48665e+03 2.42789e+04 1.77784e+04 1.99739e+02 3.55818e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59865e+04 -2.16253e+03 -2.59259e+05 5.86195e+02 -1.44547e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52128e+04 -8.93340e+04 1.77382e+06 2.95530e+02 1.39162e+02 Constr. rmsd 3.01797e-06 DD step 48897999 vol min/aver 0.285 load imb.: force 9.0% pme mesh/force 1.106 Step Time 48898000 97796.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32798e+03 2.42133e+04 1.79767e+04 2.01825e+02 3.48957e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57522e+04 -3.08693e+03 -2.57935e+05 6.18384e+02 -1.44442e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47511e+04 -8.96910e+04 1.77386e+06 2.93059e+02 1.28499e+02 Constr. rmsd 3.03523e-06 DD step 48898999 vol min/aver 0.277 load imb.: force 10.7% pme mesh/force 1.098 Step Time 48899000 97798.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38499e+03 2.47030e+04 1.79023e+04 2.02711e+02 3.49523e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57749e+04 -3.06974e+03 -2.57574e+05 6.56103e+02 -1.43524e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61062e+04 -8.74178e+04 1.77391e+06 3.00313e+02 5.37871e+02 Constr. rmsd 3.10947e-06 DD step 48899999 vol min/aver 0.286 load imb.: force 10.4% pme mesh/force 1.082 Step Time 48900000 97800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60386e+03 2.42073e+04 1.81450e+04 1.73938e+02 3.47275e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58681e+04 -2.70414e+03 -2.58274e+05 6.55843e+02 -1.43851e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56756e+04 -8.81755e+04 1.77392e+06 2.98008e+02 2.15147e+01 Constr. rmsd 3.03620e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48900999 vol min/aver 0.285! load imb.: force 10.8% pme mesh/force 1.064 Step Time 48901000 97802.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50249e+03 2.46659e+04 1.78460e+04 1.86147e+02 3.45539e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57553e+04 -2.45108e+03 -2.58424e+05 6.40425e+02 -1.43823e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53077e+04 -8.85154e+04 1.77397e+06 2.96039e+02 1.10136e+02 Constr. rmsd 3.06357e-06 DD step 48901999 vol min/aver 0.308 load imb.: force 9.6% pme mesh/force 1.108 Step Time 48902000 97804.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49625e+03 2.45586e+04 1.80847e+04 1.98909e+02 3.43395e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56790e+04 -2.41019e+03 -2.58373e+05 6.17438e+02 -1.43714e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61038e+04 -8.76102e+04 1.77407e+06 3.00300e+02 3.66015e+02 Constr. rmsd 3.00197e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48902999 vol min/aver 0.329! load imb.: force 9.2% pme mesh/force 1.107 Step Time 48903000 97806.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53229e+03 2.46339e+04 1.79947e+04 2.04235e+02 3.36981e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58196e+04 -3.07075e+03 -2.57832e+05 6.18453e+02 -1.43730e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56681e+04 -8.80619e+04 1.77393e+06 2.97967e+02 -3.85590e+02 Constr. rmsd 3.02793e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48903999 vol min/aver 0.326! load imb.: force 11.8% pme mesh/force 1.092 Step Time 48904000 97808.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49619e+03 2.43065e+04 1.79044e+04 1.72350e+02 3.51200e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60155e+04 -2.61687e+03 -2.58277e+05 5.93274e+02 -1.43894e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58160e+04 -8.80780e+04 1.77396e+06 2.98759e+02 2.91853e+02 Constr. rmsd 2.94485e-06 DD step 48904999 vol min/aver 0.354 load imb.: force 10.5% pme mesh/force 1.052 Step Time 48905000 97810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59279e+03 2.42353e+04 1.79625e+04 2.01207e+02 3.39579e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59053e+04 -2.19154e+03 -2.59280e+05 6.48812e+02 -1.44530e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54081e+04 -8.91217e+04 1.77410e+06 2.96576e+02 -4.85482e+01 Constr. rmsd 3.01952e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 48905999 vol min/aver 0.351! load imb.: force 9.4% pme mesh/force 1.096 Step Time 48906000 97812.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59747e+03 2.43339e+04 1.81048e+04 2.00488e+02 3.42367e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57735e+04 -2.24750e+03 -2.59056e+05 5.75140e+02 -1.44295e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54488e+04 -8.88461e+04 1.77416e+06 2.96794e+02 4.16305e+01 Constr. rmsd 3.00930e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 48906999 vol min/aver 0.360! load imb.: force 9.5% pme mesh/force 1.094 Step Time 48907000 97814.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43885e+03 2.41728e+04 1.79351e+04 1.64672e+02 3.45893e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55958e+04 -2.75180e+03 -2.58033e+05 6.06678e+02 -1.44412e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51003e+04 -8.93114e+04 1.77415e+06 2.94929e+02 -2.36115e+02 Constr. rmsd 3.04459e-06 DD step 48907999 vol min/aver 0.350 load imb.: force 10.9% pme mesh/force 1.060 Step Time 48908000 97816.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39760e+03 2.42684e+04 1.78813e+04 1.63098e+02 3.56559e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60136e+04 -2.32006e+03 -2.59496e+05 6.36695e+02 -1.44890e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56012e+04 -8.92889e+04 1.77416e+06 2.97610e+02 4.16679e+02 Constr. rmsd 2.95980e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48908999 vol min/aver 0.338! load imb.: force 9.4% pme mesh/force 1.068 Step Time 48909000 97818.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31273e+03 2.39636e+04 1.79367e+04 1.88812e+02 3.51098e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60379e+04 -2.69012e+03 -2.59117e+05 6.14068e+02 -1.45242e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44216e+04 -9.08204e+04 1.77435e+06 2.91296e+02 -1.54799e+02 Constr. rmsd 2.96437e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48909999 vol min/aver 0.317! load imb.: force 13.0% pme mesh/force 1.088 Step Time 48910000 97820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38175e+03 2.41474e+04 1.79124e+04 1.78970e+02 3.47432e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57088e+04 -2.42103e+03 -2.59039e+05 6.89789e+02 -1.44966e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54667e+04 -8.94997e+04 1.77432e+06 2.96890e+02 3.15523e+02 Constr. rmsd 3.01616e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48910999 vol min/aver 0.297! load imb.: force 8.3% pme mesh/force 1.046 Step Time 48911000 97822.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31400e+03 2.41965e+04 1.79691e+04 1.80635e+02 3.38168e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56852e+04 -2.84834e+03 -2.58621e+05 6.22693e+02 -1.45119e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50347e+04 -9.00847e+04 1.77441e+06 2.94577e+02 -2.71328e+02 Constr. rmsd 3.03695e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48911999 vol min/aver 0.289! load imb.: force 10.9% pme mesh/force 1.069 Step Time 48912000 97824.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43685e+03 2.43687e+04 1.79739e+04 1.89510e+02 3.39232e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57781e+04 -3.03966e+03 -2.58112e+05 5.79322e+02 -1.44433e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53202e+04 -8.91130e+04 1.77444e+06 2.96106e+02 -2.47854e+01 Constr. rmsd 2.89685e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48912999 vol min/aver 0.300! load imb.: force 11.9% pme mesh/force 1.094 Step Time 48913000 97826.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38963e+03 2.43092e+04 1.79928e+04 1.46084e+02 3.46257e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58114e+04 -3.24478e+03 -2.57823e+05 6.58653e+02 -1.44298e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53394e+04 -8.89582e+04 1.77449e+06 2.96208e+02 -1.95239e+01 Constr. rmsd 3.02050e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 48913999 vol min/aver 0.288! load imb.: force 14.5% pme mesh/force 1.082 Step Time 48914000 97828.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66401e+03 2.47623e+04 1.81243e+04 2.08257e+02 3.48212e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57532e+04 -3.26287e+03 -2.57745e+05 6.11316e+02 -1.43402e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56463e+04 -8.77559e+04 1.77460e+06 2.97851e+02 -9.61663e+01 Constr. rmsd 2.95423e-06 DD step 48914999 vol min/aver 0.310 load imb.: force 11.3% pme mesh/force 1.076 Step Time 48915000 97830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37044e+03 2.45582e+04 1.79625e+04 2.15322e+02 3.60183e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56644e+04 -2.46027e+03 -2.58628e+05 6.32000e+02 -1.44083e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60071e+04 -8.80760e+04 1.77461e+06 2.99782e+02 5.22966e+02 Constr. rmsd 3.02231e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48915999 vol min/aver 0.312! load imb.: force 8.6% pme mesh/force 1.110 Step Time 48916000 97832.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52985e+03 2.48629e+04 1.79150e+04 1.88870e+02 3.49724e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58258e+04 -1.65042e+03 -2.59361e+05 6.27131e+02 -1.43564e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55525e+04 -8.80119e+04 1.77472e+06 2.97349e+02 6.25185e+02 Constr. rmsd 2.96114e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48916999 vol min/aver 0.320! load imb.: force 11.6% pme mesh/force 1.079 Step Time 48917000 97834.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44635e+03 2.41984e+04 1.79298e+04 1.57184e+02 3.39062e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59427e+04 -2.38976e+03 -2.59830e+05 6.53394e+02 -1.45501e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49477e+04 -9.05531e+04 1.77468e+06 2.94112e+02 3.26122e+02 Constr. rmsd 3.01322e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48917999 vol min/aver 0.309! load imb.: force 9.9% pme mesh/force 1.100 Step Time 48918000 97836.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53683e+03 2.37952e+04 1.79216e+04 1.97446e+02 3.41406e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58713e+04 -2.61554e+03 -2.58964e+05 6.47064e+02 -1.45196e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48453e+04 -9.03503e+04 1.77458e+06 2.93563e+02 2.85670e+02 Constr. rmsd 3.00558e-06 DD step 48918999 vol min/aver 0.309 load imb.: force 10.2% pme mesh/force 1.105 Step Time 48919000 97838.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42916e+03 2.39617e+04 1.79335e+04 2.07484e+02 3.42021e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59802e+04 -2.71466e+03 -2.58863e+05 6.01306e+02 -1.45044e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48118e+04 -9.02322e+04 1.77463e+06 2.93385e+02 -2.36912e+01 Constr. rmsd 3.11216e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48919999 vol min/aver 0.324! load imb.: force 14.2% pme mesh/force 1.082 Step Time 48920000 97840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46640e+03 2.44653e+04 1.80309e+04 1.81930e+02 3.37890e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57039e+04 -3.13225e+03 -2.58578e+05 6.29565e+02 -1.44853e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49408e+04 -8.99124e+04 1.77464e+06 2.94075e+02 -7.49790e+00 Constr. rmsd 3.04935e-06 DD step 48920999 vol min/aver 0.307 load imb.: force 13.8% pme mesh/force 1.057 Step Time 48921000 97842.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43737e+03 2.39631e+04 1.80602e+04 2.02802e+02 3.47250e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59758e+04 -2.79386e+03 -2.58701e+05 6.14673e+02 -1.44769e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54064e+04 -8.93625e+04 1.77467e+06 2.96567e+02 -3.33808e+02 Constr. rmsd 3.09686e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48921999 vol min/aver 0.313! load imb.: force 9.9% pme mesh/force 1.072 Step Time 48922000 97844.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49566e+03 2.39519e+04 1.81258e+04 1.71205e+02 3.50093e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61406e+04 -2.78276e+03 -2.58560e+05 6.26086e+02 -1.44331e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52547e+04 -8.90762e+04 1.77468e+06 2.95755e+02 1.14640e+01 Constr. rmsd 2.95184e-06 DD step 48922999 vol min/aver 0.330 load imb.: force 10.6% pme mesh/force 1.083 Step Time 48923000 97846.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55663e+03 2.49177e+04 1.79956e+04 1.97829e+02 3.40702e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59247e+04 -2.46196e+03 -2.57827e+05 6.10639e+02 -1.42679e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57295e+04 -8.69493e+04 1.77462e+06 2.98296e+02 -3.54144e+02 Constr. rmsd 2.88577e-06 DD step 48923999 vol min/aver 0.327 load imb.: force 12.2% pme mesh/force 1.095 Step Time 48924000 97848.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71347e+03 2.40745e+04 1.78775e+04 1.83777e+02 3.50057e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61750e+04 -2.37451e+03 -2.58223e+05 6.08053e+02 -1.43464e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56802e+04 -8.77840e+04 1.77465e+06 2.98033e+02 -1.85189e+02 Constr. rmsd 3.01164e-06 DD step 48924999 vol min/aver 0.327 load imb.: force 13.2% pme mesh/force 1.070 Step Time 48925000 97850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39359e+03 2.45206e+04 1.80064e+04 1.87889e+02 3.36577e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59008e+04 -2.41308e+03 -2.57987e+05 6.50275e+02 -1.43375e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50219e+04 -8.83529e+04 1.77463e+06 2.94509e+02 4.87652e+00 Constr. rmsd 3.06045e-06 DD step 48925999 vol min/aver 0.347 load imb.: force 7.9% pme mesh/force 1.112 Step Time 48926000 97852.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52068e+03 2.46437e+04 1.80473e+04 2.16170e+02 3.46226e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60244e+04 -3.11629e+03 -2.57920e+05 6.38535e+02 -1.43483e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57340e+04 -8.77492e+04 1.77468e+06 2.98320e+02 -1.65517e+02 Constr. rmsd 2.92784e-06 DD step 48926999 vol min/aver 0.319 load imb.: force 8.9% pme mesh/force 1.114 Step Time 48927000 97854.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66998e+03 2.40098e+04 1.80032e+04 2.18642e+02 3.46783e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60208e+04 -2.68918e+03 -2.58620e+05 6.04731e+02 -1.44314e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49360e+04 -8.93778e+04 1.77481e+06 2.94049e+02 -5.14121e+02 Constr. rmsd 2.91400e-06 DD step 48927999 vol min/aver 0.322 load imb.: force 12.0% pme mesh/force 1.091 Step Time 48928000 97856.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67301e+03 2.45308e+04 1.79472e+04 2.00973e+02 3.41252e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58384e+04 -2.78760e+03 -2.58012e+05 6.66431e+02 -1.43531e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62086e+04 -8.73219e+04 1.77478e+06 3.00861e+02 -6.19430e+02 Constr. rmsd 3.02430e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48928999 vol min/aver 0.306! load imb.: force 10.6% pme mesh/force 1.067 Step Time 48929000 97858.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53830e+03 2.42923e+04 1.79540e+04 1.94862e+02 3.45780e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60609e+04 -2.76817e+03 -2.57852e+05 6.31486e+02 -1.43490e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57931e+04 -8.76971e+04 1.77495e+06 2.98637e+02 -3.32446e+02 Constr. rmsd 3.19127e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48929999 vol min/aver 0.315! load imb.: force 13.1% pme mesh/force 1.139 Step Time 48930000 97860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44194e+03 2.48530e+04 1.78920e+04 1.81882e+02 3.38419e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60573e+04 -2.67206e+03 -2.57983e+05 6.33049e+02 -1.43211e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55415e+04 -8.76697e+04 1.77512e+06 2.97290e+02 -5.87320e+01 Constr. rmsd 3.10465e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48930999 vol min/aver 0.332! load imb.: force 9.7% pme mesh/force 1.108 Step Time 48931000 97862.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45216e+03 2.44335e+04 1.79601e+04 1.70450e+02 3.39247e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63410e+04 -2.85138e+03 -2.58582e+05 6.49063e+02 -1.44035e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56536e+04 -8.83811e+04 1.77511e+06 2.97890e+02 1.75459e+00 Constr. rmsd 3.00713e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48931999 vol min/aver 0.332! load imb.: force 11.9% pme mesh/force 1.094 Step Time 48932000 97864.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31905e+03 2.46222e+04 1.79141e+04 1.90101e+02 3.37031e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62099e+04 -2.89824e+03 -2.57838e+05 6.19763e+02 -1.43490e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61883e+04 -8.73022e+04 1.77506e+06 3.00752e+02 -3.25915e+01 Constr. rmsd 3.04347e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48932999 vol min/aver 0.319! load imb.: force 18.5% pme mesh/force 0.998 Step Time 48933000 97866.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47007e+03 2.47471e+04 1.78432e+04 2.12338e+02 3.47096e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62953e+04 -2.46304e+03 -2.58588e+05 6.27810e+02 -1.43385e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54728e+04 -8.79119e+04 1.77530e+06 2.96922e+02 2.76141e+02 Constr. rmsd 3.06357e-06 DD step 48933999 vol min/aver 0.312 load imb.: force 11.4% pme mesh/force 1.097 Step Time 48934000 97868.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45056e+03 2.44183e+04 1.79276e+04 1.99044e+02 3.43928e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62666e+04 -2.68905e+03 -2.58734e+05 6.19658e+02 -1.44102e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53338e+04 -8.87684e+04 1.77538e+06 2.96178e+02 2.88147e+01 Constr. rmsd 2.95264e-06 DD step 48934999 vol min/aver 0.299 load imb.: force 12.4% pme mesh/force 1.076 Step Time 48935000 97870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65253e+03 2.40882e+04 1.78352e+04 2.06192e+02 3.37908e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58742e+04 -2.49586e+03 -2.58998e+05 6.15157e+02 -1.44843e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55042e+04 -8.93391e+04 1.77548e+06 2.97091e+02 -1.63338e+02 Constr. rmsd 2.93873e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48935999 vol min/aver 0.301! load imb.: force 10.6% pme mesh/force 1.095 Step Time 48936000 97872.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32751e+03 2.44422e+04 1.79283e+04 2.10848e+02 3.45123e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61213e+04 -3.02111e+03 -2.58414e+05 6.63777e+02 -1.44290e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52583e+04 -8.90317e+04 1.77547e+06 2.95774e+02 1.96340e+02 Constr. rmsd 3.00391e-06 DD step 48936999 vol min/aver 0.317 load imb.: force 12.0% pme mesh/force 1.113 Step Time 48937000 97874.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49482e+03 2.46998e+04 1.79087e+04 1.94802e+02 3.50921e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60174e+04 -2.49622e+03 -2.58848e+05 6.16200e+02 -1.43904e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57132e+04 -8.81904e+04 1.77546e+06 2.98209e+02 3.17719e+02 Constr. rmsd 2.92808e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 48937999 vol min/aver 0.343! load imb.: force 15.2% pme mesh/force 1.044 Step Time 48938000 97876.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53864e+03 2.40489e+04 1.79033e+04 1.73101e+02 3.47551e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59903e+04 -2.62782e+03 -2.58353e+05 6.45099e+02 -1.44206e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58428e+04 -8.83631e+04 1.77548e+06 2.98903e+02 8.76001e+00 Constr. rmsd 3.01398e-06 DD step 48938999 vol min/aver 0.341 load imb.: force 10.1% pme mesh/force 1.058 Step Time 48939000 97878.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48473e+03 2.47232e+04 1.79935e+04 2.10060e+02 3.47739e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59684e+04 -2.90731e+03 -2.58509e+05 6.34885e+02 -1.43924e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52600e+04 -8.86637e+04 1.77546e+06 2.95783e+02 -1.58626e+02 Constr. rmsd 3.06796e-06 DD step 48939999 vol min/aver 0.363 load imb.: force 11.0% pme mesh/force 1.061 Step Time 48940000 97880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40017e+03 2.43577e+04 1.80792e+04 1.84578e+02 3.28999e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58241e+04 -2.14107e+03 -2.59158e+05 5.93034e+02 -1.44571e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49605e+04 -8.96101e+04 1.77540e+06 2.94180e+02 -2.22296e+02 Constr. rmsd 2.88154e-06 DD step 48940999 vol min/aver 0.373 load imb.: force 9.7% pme mesh/force 1.114 Step Time 48941000 97882.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38480e+03 2.42604e+04 1.79866e+04 1.80732e+02 3.48440e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57598e+04 -2.66227e+03 -2.58694e+05 5.93341e+02 -1.44706e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50946e+04 -8.96118e+04 1.77530e+06 2.94898e+02 -1.41171e+02 Constr. rmsd 3.11101e-06 DD step 48941999 vol min/aver 0.343 load imb.: force 10.1% pme mesh/force 1.059 Step Time 48942000 97884.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39894e+03 2.42014e+04 1.78681e+04 2.01587e+02 3.52563e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60578e+04 -2.33707e+03 -2.59473e+05 6.17474e+02 -1.44939e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48530e+04 -9.00859e+04 1.77539e+06 2.93605e+02 5.78002e+01 Constr. rmsd 2.96667e-06 DD step 48942999 vol min/aver 0.340 load imb.: force 11.9% pme mesh/force 1.093 Step Time 48943000 97886.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39402e+03 2.41711e+04 1.80517e+04 2.05729e+02 3.46316e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58890e+04 -2.26577e+03 -2.59309e+05 5.64181e+02 -1.44836e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50250e+04 -8.98109e+04 1.77550e+06 2.94526e+02 6.57182e+01 Constr. rmsd 2.85209e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48943999 vol min/aver 0.323! load imb.: force 10.5% pme mesh/force 1.082 Step Time 48944000 97888.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46034e+03 2.46007e+04 1.81014e+04 1.97639e+02 3.48215e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59547e+04 -2.92016e+03 -2.58407e+05 6.11181e+02 -1.43919e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53105e+04 -8.86086e+04 1.77556e+06 2.96054e+02 -1.93709e+02 Constr. rmsd 3.02656e-06 DD step 48944999 vol min/aver 0.298 load imb.: force 11.4% pme mesh/force 1.077 Step Time 48945000 97890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26895e+03 2.39744e+04 1.82167e+04 2.04205e+02 3.41815e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59979e+04 -2.09254e+03 -2.60015e+05 6.25146e+02 -1.45402e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52877e+04 -9.01142e+04 1.77567e+06 2.95931e+02 -5.83929e+01 Constr. rmsd 3.05456e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48945999 vol min/aver 0.307! load imb.: force 11.7% pme mesh/force 1.064 Step Time 48946000 97892.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50248e+03 2.43378e+04 1.80864e+04 1.68906e+02 3.50503e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62654e+04 -2.35285e+03 -2.60091e+05 5.96150e+02 -1.44981e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49255e+04 -9.00558e+04 1.77576e+06 2.93993e+02 -9.70944e+01 Constr. rmsd 2.88974e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48946999 vol min/aver 0.322! load imb.: force 11.8% pme mesh/force 1.035 Step Time 48947000 97894.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54745e+03 2.41754e+04 1.80296e+04 1.81103e+02 3.44736e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63014e+04 -2.06768e+03 -2.60042e+05 6.31993e+02 -1.44795e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44428e+04 -9.03522e+04 1.77575e+06 2.91409e+02 1.46545e+02 Constr. rmsd 3.08485e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48947999 vol min/aver 0.314! load imb.: force 10.3% pme mesh/force 1.067 Step Time 48948000 97896.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.75279e+03 2.45603e+04 1.77691e+04 1.77059e+02 3.40213e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60366e+04 -1.95714e+03 -2.59382e+05 6.05125e+02 -1.44036e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51350e+04 -8.89008e+04 1.77579e+06 2.95114e+02 2.93107e+02 Constr. rmsd 2.88672e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48948999 vol min/aver 0.301! load imb.: force 10.3% pme mesh/force 1.050 Step Time 48949000 97898.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39666e+03 2.41005e+04 1.76811e+04 1.60779e+02 3.40166e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61384e+04 -2.63297e+03 -2.59552e+05 5.99483e+02 -1.45706e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48558e+04 -9.08507e+04 1.77566e+06 2.93620e+02 -2.15970e+02 Constr. rmsd 2.99863e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 48949999 vol min/aver 0.313! load imb.: force 13.0% pme mesh/force 1.075 Step Time 48950000 97900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36853e+03 2.42164e+04 1.78994e+04 1.74556e+02 3.38263e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61697e+04 -2.98161e+03 -2.58455e+05 5.99138e+02 -1.44626e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43276e+04 -9.02986e+04 1.77581e+06 2.90792e+02 -4.34375e+02 Constr. rmsd 2.89177e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48950999 vol min/aver 0.337! load imb.: force 10.0% pme mesh/force 1.087 Step Time 48951000 97902.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31294e+03 2.42480e+04 1.80762e+04 1.94927e+02 3.42165e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62878e+04 -2.17743e+03 -2.59508e+05 6.01710e+02 -1.44542e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54002e+04 -8.91423e+04 1.77585e+06 2.96534e+02 4.59340e+02 Constr. rmsd 3.09091e-06 DD step 48951999 vol min/aver 0.354 load imb.: force 9.1% pme mesh/force 1.085 Step Time 48952000 97904.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23265e+03 2.42101e+04 1.81656e+04 2.26720e+02 3.50360e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62592e+04 -2.23595e+03 -2.59464e+05 6.12149e+02 -1.44490e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56938e+04 -8.87965e+04 1.77593e+06 2.98105e+02 6.58236e+02 Constr. rmsd 3.03584e-06 DD step 48952999 vol min/aver 0.332 load imb.: force 10.8% pme mesh/force 1.080 Step Time 48953000 97906.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40957e+03 2.40092e+04 1.79764e+04 1.88039e+02 3.54204e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62320e+04 -2.53492e+03 -2.59251e+05 6.67276e+02 -1.44761e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54805e+04 -8.92808e+04 1.77590e+06 2.96964e+02 5.35898e+00 Constr. rmsd 3.02526e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48953999 vol min/aver 0.348! load imb.: force 8.8% pme mesh/force 1.129 Step Time 48954000 97908.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33804e+03 2.45828e+04 1.79480e+04 1.98733e+02 3.48923e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57724e+04 -2.37652e+03 -2.59002e+05 6.00649e+02 -1.44449e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48678e+04 -8.95811e+04 1.77601e+06 2.93684e+02 1.57753e+02 Constr. rmsd 2.98411e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48954999 vol min/aver 0.344! load imb.: force 10.7% pme mesh/force 1.084 Step Time 48955000 97910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42462e+03 2.41315e+04 1.79915e+04 2.23148e+02 3.52878e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61543e+04 -2.59689e+03 -2.58865e+05 6.68662e+02 -1.44340e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52498e+04 -8.90899e+04 1.77580e+06 2.95728e+02 -2.80750e+02 Constr. rmsd 3.04901e-06 DD step 48955999 vol min/aver 0.348 load imb.: force 10.9% pme mesh/force 1.116 Step Time 48956000 97912.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43964e+03 2.40576e+04 1.80960e+04 2.01184e+02 3.46861e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60963e+04 -2.73391e+03 -2.58880e+05 6.49223e+02 -1.44605e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49400e+04 -8.96654e+04 1.77603e+06 2.94070e+02 4.62701e+01 Constr. rmsd 2.92249e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48956999 vol min/aver 0.346! load imb.: force 10.2% pme mesh/force 1.057 Step Time 48957000 97914.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54347e+03 2.44551e+04 1.78123e+04 1.85273e+02 3.39957e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60731e+04 -2.38239e+03 -2.59312e+05 6.13984e+02 -1.44612e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48224e+04 -8.97892e+04 1.77618e+06 2.93441e+02 9.04265e+00 Constr. rmsd 2.91604e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48957999 vol min/aver 0.342! load imb.: force 10.9% pme mesh/force 1.085 Step Time 48958000 97916.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54389e+03 2.41900e+04 1.79893e+04 1.80740e+02 3.43351e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59129e+04 -3.01010e+03 -2.58924e+05 6.01557e+02 -1.45082e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51945e+04 -8.98876e+04 1.77617e+06 2.95433e+02 -6.98890e+02 Constr. rmsd 3.11406e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48958999 vol min/aver 0.354! load imb.: force 9.4% pme mesh/force 1.158 Step Time 48959000 97918.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36182e+03 2.43770e+04 1.80175e+04 1.59936e+02 3.58403e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60727e+04 -2.27074e+03 -2.58872e+05 6.22590e+02 -1.43947e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60034e+04 -8.79439e+04 1.77626e+06 2.99762e+02 4.51097e+02 Constr. rmsd 2.99212e-06 DD step 48959999 vol min/aver 0.342 load imb.: force 11.2% pme mesh/force 1.073 Step Time 48960000 97920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41588e+03 2.40904e+04 1.80242e+04 1.56854e+02 3.60268e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61727e+04 -2.42658e+03 -2.58366e+05 6.41187e+02 -1.43689e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55560e+04 -8.81332e+04 1.77618e+06 2.97367e+02 5.72042e+02 Constr. rmsd 3.04937e-06 DD step 48960999 vol min/aver 0.351 load imb.: force 12.1% pme mesh/force 1.121 Step Time 48961000 97922.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52584e+03 2.41900e+04 1.79262e+04 1.71395e+02 3.48741e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61572e+04 -3.07138e+03 -2.58081e+05 5.87319e+02 -1.44107e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53166e+04 -8.87901e+04 1.77615e+06 2.96086e+02 -3.43914e+02 Constr. rmsd 3.00110e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 48961999 vol min/aver 0.335! load imb.: force 10.2% pme mesh/force 1.062 Step Time 48962000 97924.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55150e+03 2.42562e+04 1.79683e+04 2.19062e+02 3.59028e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63349e+04 -2.52713e+03 -2.58629e+05 6.51711e+02 -1.43584e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59786e+04 -8.76053e+04 1.77617e+06 2.99630e+02 6.70744e+01 Constr. rmsd 3.01975e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 48962999 vol min/aver 0.322! load imb.: force 8.8% pme mesh/force 1.108 Step Time 48963000 97926.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50444e+03 2.45086e+04 1.78909e+04 1.71571e+02 3.47761e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63266e+04 -2.69556e+03 -2.58394e+05 6.35620e+02 -1.43575e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60065e+04 -8.75681e+04 1.77619e+06 2.99779e+02 1.34476e+02 Constr. rmsd 2.93176e-06 DD step 48963999 vol min/aver 0.326 load imb.: force 12.0% pme mesh/force 1.082 Step Time 48964000 97928.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43990e+03 2.46757e+04 1.78120e+04 1.90946e+02 3.39121e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60988e+04 -2.68685e+03 -2.58050e+05 5.95224e+02 -1.43533e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47500e+04 -8.87833e+04 1.77628e+06 2.93053e+02 -1.68000e+02 Constr. rmsd 2.99926e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48964999 vol min/aver 0.339! load imb.: force 12.7% pme mesh/force 1.106 Step Time 48965000 97930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46237e+03 2.44343e+04 1.79698e+04 2.24774e+02 3.39020e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61106e+04 -2.89737e+03 -2.58580e+05 6.36644e+02 -1.44249e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53386e+04 -8.89104e+04 1.77638e+06 2.96204e+02 -1.06935e+02 Constr. rmsd 2.95597e-06 DD step 48965999 vol min/aver 0.334 load imb.: force 9.7% pme mesh/force 1.113 Step Time 48966000 97932.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42684e+03 2.41529e+04 1.78790e+04 1.84576e+02 3.49056e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63122e+04 -2.06872e+03 -2.59313e+05 6.29310e+02 -1.44306e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60220e+04 -8.82838e+04 1.77624e+06 2.99862e+02 2.76983e+02 Constr. rmsd 2.93402e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 48966999 vol min/aver 0.333! load imb.: force 8.4% pme mesh/force 1.101 Step Time 48967000 97934.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50294e+03 2.43063e+04 1.79362e+04 1.55238e+02 3.42041e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61743e+04 -1.47556e+03 -2.59860e+05 6.23454e+02 -1.44217e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48996e+04 -8.93175e+04 1.77643e+06 2.93854e+02 1.48282e+02 Constr. rmsd 3.00167e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48967999 vol min/aver 0.320! load imb.: force 9.3% pme mesh/force 1.076 Step Time 48968000 97936.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46081e+03 2.43450e+04 1.78596e+04 2.07459e+02 3.52088e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65409e+04 -2.12688e+03 -2.60015e+05 6.04081e+02 -1.44603e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51297e+04 -8.94731e+04 1.77652e+06 2.95086e+02 1.85348e+02 Constr. rmsd 3.01387e-06 DD step 48968999 vol min/aver 0.341 load imb.: force 10.7% pme mesh/force 1.121 Step Time 48969000 97938.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40548e+03 2.43486e+04 1.79441e+04 1.88977e+02 3.54682e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60446e+04 -2.62953e+03 -2.59265e+05 6.16889e+02 -1.44799e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58600e+04 -8.89394e+04 1.77650e+06 2.98995e+02 -2.75542e+01 Constr. rmsd 3.04289e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48969999 vol min/aver 0.357! load imb.: force 9.0% pme mesh/force 1.073 Step Time 48970000 97940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56018e+03 2.43959e+04 1.80453e+04 2.00448e+02 3.46401e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62096e+04 -2.80269e+03 -2.58763e+05 6.01830e+02 -1.44088e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53398e+04 -8.87486e+04 1.77667e+06 2.96210e+02 1.49799e+02 Constr. rmsd 3.02872e-06 DD step 48970999 vol min/aver 0.350 load imb.: force 7.8% pme mesh/force 1.115 Step Time 48971000 97942.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47204e+03 2.45091e+04 1.79426e+04 1.65419e+02 3.39824e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58200e+04 -2.78005e+03 -2.59090e+05 6.50743e+02 -1.44912e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48659e+04 -9.00463e+04 1.77677e+06 2.93674e+02 3.14828e+02 Constr. rmsd 2.94434e-06 DD step 48971999 vol min/aver 0.340 load imb.: force 14.1% pme mesh/force 1.089 Step Time 48972000 97944.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38042e+03 2.40847e+04 1.79300e+04 1.80105e+02 3.38319e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59596e+04 -2.28452e+03 -2.59099e+05 6.00148e+02 -1.44865e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53587e+04 -8.95068e+04 1.77659e+06 2.96311e+02 -1.39774e+02 Constr. rmsd 2.96115e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 48972999 vol min/aver 0.330! load imb.: force 8.7% pme mesh/force 1.090 Step Time 48973000 97946.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32776e+03 2.40846e+04 1.81234e+04 2.05754e+02 3.45327e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58854e+04 -2.33006e+03 -2.59470e+05 6.01745e+02 -1.45118e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46513e+04 -9.04667e+04 1.77668e+06 2.92525e+02 2.03630e+02 Constr. rmsd 2.91643e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48973999 vol min/aver 0.320! load imb.: force 8.9% pme mesh/force 1.104 Step Time 48974000 97948.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45635e+03 2.42846e+04 1.80661e+04 1.53377e+02 3.41270e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59820e+04 -1.91379e+03 -2.59405e+05 5.92835e+02 -1.44370e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52078e+04 -8.91627e+04 1.77676e+06 2.95504e+02 3.11633e+02 Constr. rmsd 3.16710e-06 DD step 48974999 vol min/aver 0.326 load imb.: force 11.1% pme mesh/force 1.102 Step Time 48975000 97950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60168e+03 2.35152e+04 1.79326e+04 1.54849e+02 3.38258e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62048e+04 -2.76320e+03 -2.59147e+05 5.78544e+02 -1.45540e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42760e+04 -9.12643e+04 1.77667e+06 2.90516e+02 -3.48227e+02 Constr. rmsd 2.90007e-06 DD step 48975999 vol min/aver 0.325 load imb.: force 11.0% pme mesh/force 1.062 Step Time 48976000 97952.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46846e+03 2.40413e+04 1.78314e+04 1.76870e+02 3.40632e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61544e+04 -2.11748e+03 -2.59556e+05 5.73765e+02 -1.45020e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52888e+04 -8.97317e+04 1.77675e+06 2.95937e+02 -1.21313e+02 Constr. rmsd 3.05932e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48976999 vol min/aver 0.315! load imb.: force 12.0% pme mesh/force 1.082 Step Time 48977000 97954.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50861e+03 2.44813e+04 1.79050e+04 1.92788e+02 3.50623e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59765e+04 -2.48353e+03 -2.58715e+05 6.15560e+02 -1.44012e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51113e+04 -8.89009e+04 1.77672e+06 2.94987e+02 1.20045e+02 Constr. rmsd 3.02902e-06 DD step 48977999 vol min/aver 0.290 load imb.: force 12.4% pme mesh/force 1.050 Step Time 48978000 97956.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54054e+03 2.44419e+04 1.79314e+04 1.81363e+02 3.46773e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61945e+04 -2.33233e+03 -2.59038e+05 6.06292e+02 -1.44006e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49592e+04 -8.90471e+04 1.77673e+06 2.94173e+02 -3.88962e+02 Constr. rmsd 2.97066e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48978999 vol min/aver 0.290! load imb.: force 11.5% pme mesh/force 1.064 Step Time 48979000 97958.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51302e+03 2.41999e+04 1.79798e+04 1.88734e+02 3.40332e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59913e+04 -3.20469e+03 -2.57577e+05 6.06635e+02 -1.43899e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54704e+04 -8.84289e+04 1.77687e+06 2.96909e+02 -4.55796e+02 Constr. rmsd 3.00290e-06 DD step 48979999 vol min/aver 0.294 load imb.: force 10.9% pme mesh/force 1.130 Step Time 48980000 97960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48495e+03 2.42424e+04 1.79884e+04 1.60723e+02 3.49831e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60135e+04 -2.54500e+03 -2.58681e+05 6.10094e+02 -1.44228e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54774e+04 -8.87506e+04 1.77680e+06 2.96947e+02 1.37401e+02 Constr. rmsd 3.03636e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 48980999 vol min/aver 0.321! load imb.: force 14.1% pme mesh/force 1.088 Step Time 48981000 97962.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43612e+03 2.43675e+04 1.78797e+04 2.04910e+02 3.41580e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59855e+04 -2.15437e+03 -2.58809e+05 6.29096e+02 -1.44045e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58566e+04 -8.81887e+04 1.77697e+06 2.98977e+02 5.63377e+02 Constr. rmsd 3.12596e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 48981999 vol min/aver 0.302! load imb.: force 10.6% pme mesh/force 1.047 Step Time 48982000 97964.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50194e+03 2.43728e+04 1.78624e+04 2.09217e+02 3.45527e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60913e+04 -2.20432e+03 -2.59693e+05 5.79674e+02 -1.44825e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52171e+04 -8.96075e+04 1.77706e+06 2.95554e+02 2.65433e+02 Constr. rmsd 3.09868e-06 DD step 48982999 vol min/aver 0.300 load imb.: force 10.7% pme mesh/force 1.065 Step Time 48983000 97966.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51954e+03 2.41116e+04 1.79801e+04 1.89608e+02 3.39759e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59254e+04 -3.01767e+03 -2.58484e+05 6.20428e+02 -1.44758e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49874e+04 -8.97701e+04 1.77704e+06 2.94324e+02 -4.37165e+02 Constr. rmsd 2.91375e-06 DD step 48983999 vol min/aver 0.315 load imb.: force 9.1% pme mesh/force 1.092 Step Time 48984000 97968.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60689e+03 2.43990e+04 1.78366e+04 2.00652e+02 3.31795e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59584e+04 -2.13304e+03 -2.59568e+05 6.11637e+02 -1.44770e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50891e+04 -8.96810e+04 1.77699e+06 2.94868e+02 -2.41513e+01 Constr. rmsd 3.02186e-06 DD step 48984999 vol min/aver 0.320 load imb.: force 9.4% pme mesh/force 1.070 Step Time 48985000 97970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38986e+03 2.46747e+04 1.81395e+04 1.70567e+02 3.55174e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60738e+04 -2.99815e+03 -2.57716e+05 6.05905e+02 -1.43108e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62626e+04 -8.68452e+04 1.77717e+06 3.01150e+02 -2.33187e+02 Constr. rmsd 3.16064e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48985999 vol min/aver 0.320! load imb.: force 9.5% pme mesh/force 1.076 Step Time 48986000 97972.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36477e+03 2.44105e+04 1.80924e+04 1.64808e+02 3.48950e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59260e+04 -2.70332e+03 -2.58589e+05 6.43120e+02 -1.44201e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55240e+04 -8.86769e+04 1.77724e+06 2.97196e+02 1.87838e+02 Constr. rmsd 3.04341e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 48986999 vol min/aver 0.305! load imb.: force 15.9% pme mesh/force 1.042 Step Time 48987000 97974.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48924e+03 2.43520e+04 1.80237e+04 1.99192e+02 3.45244e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58128e+04 -2.90032e+03 -2.58364e+05 6.32743e+02 -1.44303e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52284e+04 -8.90741e+04 1.77718e+06 2.95614e+02 4.94251e+02 Constr. rmsd 2.99905e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 48987999 vol min/aver 0.315! load imb.: force 13.0% pme mesh/force 1.093 Step Time 48988000 97976.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58516e+03 2.39005e+04 1.79843e+04 1.74462e+02 3.49740e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60763e+04 -2.18801e+03 -2.59907e+05 5.65259e+02 -1.45311e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58937e+04 -8.94177e+04 1.77740e+06 2.99175e+02 -5.24118e+01 Constr. rmsd 2.94114e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48988999 vol min/aver 0.328! load imb.: force 10.8% pme mesh/force 1.084 Step Time 48989000 97978.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62186e+03 2.45122e+04 1.82428e+04 1.77808e+02 3.53324e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58648e+04 -2.84763e+03 -2.58434e+05 6.13834e+02 -1.43715e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57007e+04 -8.80144e+04 1.77739e+06 2.98142e+02 -4.04361e+02 Constr. rmsd 3.03873e-06 DD step 48989999 vol min/aver 0.329 load imb.: force 10.2% pme mesh/force 1.077 Step Time 48990000 97980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38262e+03 2.41560e+04 1.81712e+04 1.92537e+02 3.57385e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61199e+04 -2.16549e+03 -2.59097e+05 5.76676e+02 -1.44090e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57638e+04 -8.83260e+04 1.77728e+06 2.98480e+02 2.02852e+02 Constr. rmsd 3.05138e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48990999 vol min/aver 0.319! load imb.: force 12.2% pme mesh/force 1.083 Step Time 48991000 97982.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39034e+03 2.46798e+04 1.81443e+04 1.86314e+02 3.49592e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57669e+04 -2.77952e+03 -2.58470e+05 6.29960e+02 -1.43956e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56397e+04 -8.83159e+04 1.77748e+06 2.97815e+02 2.81951e+02 Constr. rmsd 2.96249e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 48991999 vol min/aver 0.325! load imb.: force 13.2% pme mesh/force 1.091 Step Time 48992000 97984.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48277e+03 2.42636e+04 1.80438e+04 1.93464e+02 3.48850e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59574e+04 -2.16533e+03 -2.59075e+05 6.03872e+02 -1.44207e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53075e+04 -8.88992e+04 1.77750e+06 2.96037e+02 2.17764e+02 Constr. rmsd 2.99808e-06 DD step 48992999 vol min/aver 0.324 load imb.: force 8.4% pme mesh/force 1.120 Step Time 48993000 97986.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45441e+03 2.42012e+04 1.80177e+04 1.54191e+02 3.44491e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57665e+04 -2.64735e+03 -2.58851e+05 5.98547e+02 -1.44861e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53264e+04 -8.95344e+04 1.77764e+06 2.96139e+02 3.22031e+02 Constr. rmsd 2.88663e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 48993999 vol min/aver 0.332! load imb.: force 9.7% pme mesh/force 1.106 Step Time 48994000 97988.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34383e+03 2.40693e+04 1.82629e+04 2.03851e+02 3.57937e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60528e+04 -3.28441e+03 -2.58913e+05 5.91804e+02 -1.45094e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45000e+04 -9.05935e+04 1.77761e+06 2.91715e+02 -3.67797e+02 Constr. rmsd 3.00571e-06 DD step 48994999 vol min/aver 0.320 load imb.: force 10.2% pme mesh/force 1.072 Step Time 48995000 97990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40486e+03 2.42741e+04 1.79601e+04 1.91263e+02 3.44260e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60806e+04 -2.45734e+03 -2.59577e+05 6.03785e+02 -1.45077e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46726e+04 -9.04040e+04 1.77777e+06 2.92639e+02 -1.75282e+02 Constr. rmsd 2.89539e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48995999 vol min/aver 0.333! load imb.: force 8.5% pme mesh/force 1.098 Step Time 48996000 97992.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55807e+03 2.39405e+04 1.79760e+04 1.98638e+02 3.39749e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58354e+04 -2.59236e+03 -2.59431e+05 5.81435e+02 -1.45536e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57102e+04 -8.98255e+04 1.77779e+06 2.98193e+02 -1.69126e+02 Constr. rmsd 3.06312e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48996999 vol min/aver 0.348! load imb.: force 9.4% pme mesh/force 1.108 Step Time 48997000 97994.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54991e+03 2.43814e+04 1.79046e+04 2.21338e+02 3.46001e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59758e+04 -2.66156e+03 -2.59460e+05 6.08774e+02 -1.45020e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49055e+04 -9.01147e+04 1.77778e+06 2.93886e+02 -7.87193e+01 Constr. rmsd 2.89459e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48997999 vol min/aver 0.311! load imb.: force 11.9% pme mesh/force 1.063 Step Time 48998000 97996.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58891e+03 2.44378e+04 1.80602e+04 1.70160e+02 3.45893e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57598e+04 -2.73657e+03 -2.58869e+05 5.88059e+02 -1.44542e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51511e+04 -8.93907e+04 1.77787e+06 2.95200e+02 -2.22532e+02 Constr. rmsd 2.88597e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48998999 vol min/aver 0.313! load imb.: force 12.5% pme mesh/force 1.083 Step Time 48999000 97998.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67085e+03 2.46159e+04 1.81742e+04 1.90802e+02 3.37595e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59225e+04 -2.65444e+03 -2.58464e+05 5.93656e+02 -1.43575e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50864e+04 -8.84881e+04 1.77784e+06 2.94854e+02 7.99634e+01 Constr. rmsd 3.04420e-06 DD step 48999999 vol min/aver 0.317 load imb.: force 11.5% pme mesh/force 1.053 Step Time 49000000 98000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59576e+03 2.44095e+04 1.82352e+04 1.72767e+02 3.43963e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60213e+04 -2.98636e+03 -2.58187e+05 5.94187e+02 -1.43705e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50535e+04 -8.86519e+04 1.77774e+06 2.94678e+02 -4.35515e+02 Constr. rmsd 2.86731e-06 DD step 49000999 vol min/aver 0.311 load imb.: force 8.2% pme mesh/force 1.096 Step Time 49001000 98002.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67657e+03 2.46663e+04 1.79486e+04 1.69552e+02 3.55581e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58481e+04 -1.93409e+03 -2.59095e+05 6.10665e+02 -1.43553e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51982e+04 -8.83551e+04 1.77776e+06 2.95453e+02 -9.84268e+01 Constr. rmsd 2.81030e-06 DD step 49001999 vol min/aver 0.340 load imb.: force 8.9% pme mesh/force 1.124 Step Time 49002000 98004.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42216e+03 2.42182e+04 1.80356e+04 2.16890e+02 3.35297e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59068e+04 -3.25096e+03 -2.57102e+05 6.20281e+02 -1.43580e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54202e+04 -8.81596e+04 1.77766e+06 2.96641e+02 -4.85004e+02 Constr. rmsd 3.02606e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49002999 vol min/aver 0.315! load imb.: force 9.7% pme mesh/force 1.086 Step Time 49003000 98006.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34488e+03 2.44713e+04 1.81585e+04 1.97262e+02 3.38717e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55413e+04 -2.98157e+03 -2.57421e+05 6.23044e+02 -1.43679e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60604e+04 -8.76191e+04 1.77772e+06 3.00068e+02 3.55817e+01 Constr. rmsd 3.14435e-06 DD step 49003999 vol min/aver 0.309 load imb.: force 9.9% pme mesh/force 1.077 Step Time 49004000 98008.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56532e+03 2.45629e+04 1.82482e+04 1.97291e+02 3.53657e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56367e+04 -2.22240e+03 -2.58841e+05 6.36848e+02 -1.43680e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57390e+04 -8.79408e+04 1.77787e+06 2.98347e+02 -7.80546e+01 Constr. rmsd 2.98271e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49004999 vol min/aver 0.299! load imb.: force 11.3% pme mesh/force 1.058 Step Time 49005000 98010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45863e+03 2.40345e+04 1.80692e+04 1.83453e+02 3.47695e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57531e+04 -2.36544e+03 -2.58810e+05 6.32156e+02 -1.44567e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56517e+04 -8.89153e+04 1.77796e+06 2.97880e+02 -7.98439e+01 Constr. rmsd 3.10984e-06 DD step 49005999 vol min/aver 0.302 load imb.: force 12.6% pme mesh/force 1.096 Step Time 49006000 98012.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50487e+03 2.42752e+04 1.80362e+04 1.96150e+02 3.32532e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58643e+04 -2.19468e+03 -2.59543e+05 6.27118e+02 -1.44909e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49719e+04 -8.99367e+04 1.77808e+06 2.94241e+02 1.12091e+02 Constr. rmsd 2.92568e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49006999 vol min/aver 0.296! load imb.: force 9.3% pme mesh/force 1.075 Step Time 49007000 98014.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42818e+03 2.44490e+04 1.80319e+04 1.65327e+02 3.46337e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58369e+04 -2.55365e+03 -2.58841e+05 6.12323e+02 -1.44408e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54569e+04 -8.89509e+04 1.77816e+06 2.96837e+02 1.57772e+02 Constr. rmsd 3.00896e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49007999 vol min/aver 0.309! load imb.: force 10.0% pme mesh/force 1.074 Step Time 49008000 98016.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47652e+03 2.45828e+04 1.81632e+04 1.85683e+02 3.54536e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58311e+04 -2.74979e+03 -2.58294e+05 6.02415e+02 -1.43656e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57225e+04 -8.79337e+04 1.77820e+06 2.98259e+02 1.58772e+02 Constr. rmsd 3.03397e-06 DD step 49008999 vol min/aver 0.321 load imb.: force 11.8% pme mesh/force 1.039 Step Time 49009000 98018.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39719e+03 2.40952e+04 1.78601e+04 2.17912e+02 3.43754e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60555e+04 -3.11200e+03 -2.58373e+05 6.22022e+02 -1.44800e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54225e+04 -8.93775e+04 1.77817e+06 2.96653e+02 -4.62642e+02 Constr. rmsd 2.95805e-06 DD step 49009999 vol min/aver 0.302 load imb.: force 14.0% pme mesh/force 1.080 Step Time 49010000 98020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51049e+03 2.40084e+04 1.80488e+04 1.79201e+02 3.49466e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59275e+04 -1.57369e+03 -2.60277e+05 5.94311e+02 -1.45087e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53222e+04 -8.97649e+04 1.77832e+06 2.96116e+02 4.38050e+02 Constr. rmsd 3.08650e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49010999 vol min/aver 0.287! load imb.: force 13.2% pme mesh/force 1.056 Step Time 49011000 98022.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48625e+03 2.40720e+04 1.80443e+04 2.05828e+02 3.44903e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58391e+04 -2.77617e+03 -2.58752e+05 6.12162e+02 -1.44819e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53184e+04 -8.95008e+04 1.77839e+06 2.96096e+02 1.99121e+02 Constr. rmsd 2.96891e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49011999 vol min/aver 0.292! load imb.: force 10.5% pme mesh/force 1.083 Step Time 49012000 98024.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60441e+03 2.40025e+04 1.82133e+04 1.51132e+02 3.47125e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57178e+04 -2.23169e+03 -2.59294e+05 5.83764e+02 -1.44781e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47066e+04 -9.00746e+04 1.77851e+06 2.92821e+02 -1.14758e+02 Constr. rmsd 2.95519e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49012999 vol min/aver 0.283! load imb.: force 11.3% pme mesh/force 1.102 Step Time 49013000 98026.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43809e+03 2.47265e+04 1.79803e+04 1.69400e+02 3.44518e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58014e+04 -1.74435e+03 -2.59529e+05 6.38964e+02 -1.44074e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55009e+04 -8.85728e+04 1.77846e+06 2.97073e+02 5.23010e+02 Constr. rmsd 2.92378e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49013999 vol min/aver 0.292! load imb.: force 10.7% pme mesh/force 1.069 Step Time 49014000 98028.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45924e+03 2.41083e+04 1.79634e+04 1.73449e+02 3.59360e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58412e+04 -1.96641e+03 -2.59984e+05 5.94275e+02 -1.45217e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46201e+04 -9.05968e+04 1.77853e+06 2.92358e+02 4.60855e+02 Constr. rmsd 2.96131e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49014999 vol min/aver 0.303! load imb.: force 10.5% pme mesh/force 1.088 Step Time 49015000 98030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51674e+03 2.41836e+04 1.79309e+04 2.20448e+02 3.44721e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61941e+04 -2.36552e+03 -2.59419e+05 6.08185e+02 -1.44684e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54556e+04 -8.92280e+04 1.77842e+06 2.96830e+02 -3.46906e+01 Constr. rmsd 3.00789e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49015999 vol min/aver 0.310! load imb.: force 11.7% pme mesh/force 1.067 Step Time 49016000 98032.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69776e+03 2.44143e+04 1.79362e+04 1.90993e+02 3.46896e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59578e+04 -2.64806e+03 -2.58992e+05 6.16254e+02 -1.44358e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55712e+04 -8.87868e+04 1.77843e+06 2.97449e+02 -2.58181e+01 Constr. rmsd 3.05429e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49016999 vol min/aver 0.322! load imb.: force 11.9% pme mesh/force 1.083 Step Time 49017000 98034.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45975e+03 2.49491e+04 1.81195e+04 1.70351e+02 3.44503e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56981e+04 -2.58054e+03 -2.58748e+05 6.02055e+02 -1.43885e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58841e+04 -8.80008e+04 1.77837e+06 2.99124e+02 -1.14107e+02 Constr. rmsd 3.13255e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49017999 vol min/aver 0.330! load imb.: force 13.7% pme mesh/force 1.062 Step Time 49018000 98036.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38392e+03 2.46127e+04 1.80232e+04 2.35951e+02 3.47390e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59901e+04 -1.99894e+03 -2.59199e+05 6.36848e+02 -1.43841e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45968e+04 -8.92445e+04 1.77844e+06 2.92233e+02 2.47416e+02 Constr. rmsd 3.04212e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49018999 vol min/aver 0.330! load imb.: force 9.7% pme mesh/force 1.114 Step Time 49019000 98038.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38208e+03 2.43301e+04 1.79895e+04 1.88707e+02 3.41250e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59242e+04 -2.52404e+03 -2.58599e+05 6.24192e+02 -1.44272e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48316e+04 -8.94402e+04 1.77850e+06 2.93490e+02 -3.32683e+02 Constr. rmsd 3.10294e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49019999 vol min/aver 0.356! load imb.: force 11.0% pme mesh/force 1.112 Step Time 49020000 98040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54962e+03 2.41910e+04 1.79251e+04 1.98006e+02 3.36174e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59554e+04 -2.80927e+03 -2.58276e+05 6.15471e+02 -1.44289e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55660e+04 -8.87231e+04 1.77852e+06 2.97421e+02 -2.87173e+02 Constr. rmsd 3.04428e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 49020999 vol min/aver 0.329! load imb.: force 9.3% pme mesh/force 1.091 Step Time 49021000 98042.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53033e+03 2.48386e+04 1.79650e+04 1.81504e+02 3.39872e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58901e+04 -1.92227e+03 -2.58954e+05 6.25638e+02 -1.43446e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57479e+04 -8.76984e+04 1.77858e+06 2.98395e+02 1.45408e+02 Constr. rmsd 2.97320e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49021999 vol min/aver 0.310! load imb.: force 10.8% pme mesh/force 1.059 Step Time 49022000 98044.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62305e+03 2.45896e+04 1.79689e+04 1.97691e+02 3.38891e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58519e+04 -3.12290e+03 -2.58134e+05 5.96899e+02 -1.44040e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47258e+04 -8.93143e+04 1.77862e+06 2.92924e+02 -3.82117e+02 Constr. rmsd 2.87967e-06 DD step 49022999 vol min/aver 0.317 load imb.: force 11.5% pme mesh/force 1.075 Step Time 49023000 98046.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53756e+03 2.41162e+04 1.80348e+04 1.98698e+02 3.42070e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60219e+04 -2.75399e+03 -2.58787e+05 6.21236e+02 -1.44590e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50736e+04 -8.95167e+04 1.77861e+06 2.94786e+02 -2.91190e+02 Constr. rmsd 2.98409e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49023999 vol min/aver 0.304! load imb.: force 9.9% pme mesh/force 1.079 Step Time 49024000 98048.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.19163e+03 2.39491e+04 1.80487e+04 1.81651e+02 3.57336e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58403e+04 -2.43310e+03 -2.59048e+05 5.81956e+02 -1.45115e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49058e+04 -9.02090e+04 1.77879e+06 2.93887e+02 2.44778e+02 Constr. rmsd 3.02999e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49024999 vol min/aver 0.308! load imb.: force 10.1% pme mesh/force 1.096 Step Time 49025000 98050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45356e+03 2.42123e+04 1.78254e+04 1.46034e+02 3.39639e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59638e+04 -2.99740e+03 -2.58573e+05 6.42297e+02 -1.44931e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48271e+04 -9.01040e+04 1.77866e+06 2.93466e+02 -3.72649e+02 Constr. rmsd 2.95573e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 49025999 vol min/aver 0.321! load imb.: force 12.1% pme mesh/force 1.050 Step Time 49026000 98052.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63092e+03 2.39192e+04 1.78872e+04 1.99904e+02 3.41014e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59304e+04 -1.54586e+03 -2.60356e+05 6.45316e+02 -1.45279e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55676e+04 -8.97112e+04 1.77880e+06 2.97430e+02 -1.96844e+02 Constr. rmsd 2.93767e-06 DD step 49026999 vol min/aver 0.328 load imb.: force 9.1% pme mesh/force 1.082 Step Time 49027000 98054.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45370e+03 2.41735e+04 1.79812e+04 1.67676e+02 3.59167e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59526e+04 -2.74918e+03 -2.59232e+05 6.18291e+02 -1.45042e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52468e+04 -8.97954e+04 1.77889e+06 2.95712e+02 2.77553e+02 Constr. rmsd 2.98468e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49027999 vol min/aver 0.333! load imb.: force 11.0% pme mesh/force 1.104 Step Time 49028000 98056.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50759e+03 2.38235e+04 1.79563e+04 1.66701e+02 3.41474e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58678e+04 -2.19539e+03 -2.60365e+05 6.14523e+02 -1.46209e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48618e+04 -9.13469e+04 1.77898e+06 2.93652e+02 -2.60615e+02 Constr. rmsd 3.00645e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49028999 vol min/aver 0.337! load imb.: force 13.6% pme mesh/force 1.084 Step Time 49029000 98058.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53305e+03 2.41750e+04 1.80090e+04 1.82161e+02 3.37858e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58679e+04 -2.79142e+03 -2.59019e+05 5.88981e+02 -1.45076e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52004e+04 -8.98751e+04 1.77897e+06 2.95464e+02 -6.72793e+01 Constr. rmsd 2.99828e-06 DD step 49029999 vol min/aver 0.346 load imb.: force 12.8% pme mesh/force 1.083 Step Time 49030000 98060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39135e+03 2.41505e+04 1.78241e+04 2.08197e+02 3.34589e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58704e+04 -2.54315e+03 -2.58763e+05 5.56974e+02 -1.44959e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46923e+04 -9.02664e+04 1.77905e+06 2.92745e+02 -2.24028e+02 Constr. rmsd 2.97863e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49030999 vol min/aver 0.313! load imb.: force 10.5% pme mesh/force 1.046 Step Time 49031000 98062.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56812e+03 2.42881e+04 1.79589e+04 1.88424e+02 3.40134e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58422e+04 -3.58382e+03 -2.58109e+05 6.08322e+02 -1.44838e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58138e+04 -8.90241e+04 1.77931e+06 2.98748e+02 2.17013e+02 Constr. rmsd 2.99551e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49031999 vol min/aver 0.308! load imb.: force 11.4% pme mesh/force 1.062 Step Time 49032000 98064.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51395e+03 2.41847e+04 1.81205e+04 1.82730e+02 3.39742e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57776e+04 -2.13644e+03 -2.59164e+05 5.66316e+02 -1.44558e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53394e+04 -8.92183e+04 1.77927e+06 2.96208e+02 -2.23264e+02 Constr. rmsd 3.15785e-06 DD step 49032999 vol min/aver 0.308 load imb.: force 12.0% pme mesh/force 1.043 Step Time 49033000 98066.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47465e+03 2.40385e+04 1.79821e+04 1.97925e+02 3.37744e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58887e+04 -2.70114e+03 -2.58435e+05 6.32597e+02 -1.44544e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48204e+04 -8.97234e+04 1.77926e+06 2.93430e+02 2.59781e+02 Constr. rmsd 2.90590e-06 DD step 49033999 vol min/aver 0.316 load imb.: force 15.0% pme mesh/force 1.082 Step Time 49034000 98068.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54815e+03 2.41230e+04 1.77694e+04 1.71972e+02 3.36334e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59708e+04 -2.28320e+03 -2.60396e+05 5.70845e+02 -1.46161e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49382e+04 -9.12230e+04 1.77929e+06 2.94061e+02 -1.08070e+02 Constr. rmsd 2.85342e-06 DD step 49034999 vol min/aver 0.309 load imb.: force 10.2% pme mesh/force 1.063 Step Time 49035000 98070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28647e+03 2.42258e+04 1.78905e+04 1.95771e+02 3.39075e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59866e+04 -2.38940e+03 -2.59777e+05 6.35356e+02 -1.45555e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51206e+04 -9.04342e+04 1.77929e+06 2.95037e+02 1.02107e+02 Constr. rmsd 2.93042e-06 DD step 49035999 vol min/aver 0.285 load imb.: force 13.5% pme mesh/force 1.080 Step Time 49036000 98072.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43681e+03 2.40966e+04 1.79494e+04 1.99073e+02 3.43376e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60548e+04 -1.73922e+03 -2.60044e+05 6.22071e+02 -1.44991e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51966e+04 -8.97941e+04 1.77939e+06 2.95444e+02 2.91712e+02 Constr. rmsd 2.98721e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49036999 vol min/aver 0.284! load imb.: force 12.2% pme mesh/force 1.070 Step Time 49037000 98074.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49396e+03 2.44548e+04 1.80194e+04 1.89689e+02 3.37014e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56478e+04 -2.82778e+03 -2.59297e+05 5.88450e+02 -1.45361e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53411e+04 -9.00195e+04 1.77953e+06 2.96217e+02 -5.78743e+01 Constr. rmsd 2.99846e-06 DD step 49037999 vol min/aver 0.278 load imb.: force 10.8% pme mesh/force 1.092 Step Time 49038000 98076.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53553e+03 2.42035e+04 1.78852e+04 1.82223e+02 3.45048e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57388e+04 -3.07248e+03 -2.58416e+05 6.85772e+02 -1.44807e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58038e+04 -8.90034e+04 1.77943e+06 2.98694e+02 6.27468e+01 Constr. rmsd 3.05399e-06 DD step 49038999 vol min/aver 0.281 load imb.: force 8.9% pme mesh/force 1.073 Step Time 49039000 98078.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68388e+03 2.41493e+04 1.80945e+04 1.95462e+02 3.38337e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57834e+04 -2.86024e+03 -2.58327e+05 5.93070e+02 -1.44304e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53016e+04 -8.90029e+04 1.77923e+06 2.96006e+02 -3.40684e+01 Constr. rmsd 3.07189e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49039999 vol min/aver 0.265! load imb.: force 9.7% pme mesh/force 1.082 Step Time 49040000 98080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48436e+03 2.47161e+04 1.79834e+04 1.99141e+02 3.43496e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56619e+04 -2.56370e+03 -2.58099e+05 6.51624e+02 -1.43531e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54898e+04 -8.80415e+04 1.77930e+06 2.97013e+02 3.29708e+02 Constr. rmsd 3.06605e-06 DD step 49040999 vol min/aver 0.268 load imb.: force 19.1% pme mesh/force 1.000 Step Time 49041000 98082.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38235e+03 2.45230e+04 1.80022e+04 1.75045e+02 3.46273e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57894e+04 -2.62979e+03 -2.58749e+05 5.88216e+02 -1.44455e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56764e+04 -8.87790e+04 1.77954e+06 2.98012e+02 -1.08142e+02 Constr. rmsd 2.92697e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49041999 vol min/aver 0.259! load imb.: force 10.1% pme mesh/force 1.064 Step Time 49042000 98084.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59731e+03 2.46947e+04 1.81236e+04 1.79926e+02 3.44233e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55825e+04 -3.33014e+03 -2.57624e+05 6.27925e+02 -1.43706e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59531e+04 -8.77528e+04 1.77962e+06 2.99493e+02 3.60474e+01 Constr. rmsd 2.98069e-06 DD step 49042999 vol min/aver 0.281 load imb.: force 8.8% pme mesh/force 1.058 Step Time 49043000 98086.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65963e+03 2.44390e+04 1.81828e+04 1.76572e+02 3.58566e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54701e+04 -2.31353e+03 -2.58879e+05 5.89378e+02 -1.44089e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56748e+04 -8.84142e+04 1.77970e+06 2.98004e+02 5.33594e+02 Constr. rmsd 2.98685e-06 DD step 49043999 vol min/aver 0.267 load imb.: force 12.8% pme mesh/force 1.020 Step Time 49044000 98088.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45737e+03 2.43770e+04 1.80943e+04 1.69990e+02 3.41612e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56636e+04 -2.88136e+03 -2.59151e+05 5.79165e+02 -1.45275e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51068e+04 -9.01685e+04 1.77973e+06 2.94963e+02 -3.89496e+02 Constr. rmsd 3.19469e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 49044999 vol min/aver 0.275! load imb.: force 12.0% pme mesh/force 1.114 Step Time 49045000 98090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40037e+03 2.40212e+04 1.81166e+04 1.98126e+02 3.45283e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55178e+04 -2.12922e+03 -2.59683e+05 6.17812e+02 -1.45488e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50446e+04 -9.04433e+04 1.77952e+06 2.94630e+02 5.98447e+02 Constr. rmsd 3.06852e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49045999 vol min/aver 0.280! load imb.: force 9.2% pme mesh/force 1.082 Step Time 49046000 98092.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46782e+03 2.41733e+04 1.79879e+04 1.88047e+02 3.30015e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57432e+04 -2.61177e+03 -2.58726e+05 6.06249e+02 -1.44871e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45696e+04 -9.03011e+04 1.77944e+06 2.92088e+02 -4.61508e+02 Constr. rmsd 2.96322e-06 DD step 49046999 vol min/aver 0.252 load imb.: force 12.4% pme mesh/force 1.064 Step Time 49047000 98094.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44685e+03 2.45168e+04 1.81046e+04 2.11689e+02 3.52134e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57548e+04 -2.30977e+03 -2.59393e+05 5.85426e+02 -1.44562e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46852e+04 -8.98764e+04 1.77955e+06 2.92707e+02 -3.00308e+02 Constr. rmsd 2.90458e-06 DD step 49047999 vol min/aver 0.281 load imb.: force 16.6% pme mesh/force 1.031 Step Time 49048000 98096.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42773e+03 2.38235e+04 1.80852e+04 2.09483e+02 3.63313e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58166e+04 -2.03220e+03 -2.60049e+05 6.07022e+02 -1.45479e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45949e+04 -9.08839e+04 1.77959e+06 2.92223e+02 4.49795e+02 Constr. rmsd 2.91245e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49048999 vol min/aver 0.270! load imb.: force 11.1% pme mesh/force 1.066 Step Time 49049000 98098.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64217e+03 2.36626e+04 1.83302e+04 2.22424e+02 3.53983e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59213e+04 -2.57472e+03 -2.58421e+05 6.32145e+02 -1.44045e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58332e+04 -8.82121e+04 1.77959e+06 2.98851e+02 -1.55117e+02 Constr. rmsd 3.16225e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49049999 vol min/aver 0.258! load imb.: force 12.3% pme mesh/force 1.057 Step Time 49050000 98100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61698e+03 2.44617e+04 1.80216e+04 1.57848e+02 3.50546e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57822e+04 -3.29638e+03 -2.57463e+05 6.36129e+02 -1.43578e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51439e+04 -8.84338e+04 1.77960e+06 2.95162e+02 -2.25421e+02 Constr. rmsd 2.96639e-06 DD step 49050999 vol min/aver 0.270 load imb.: force 9.4% pme mesh/force 1.117 Step Time 49051000 98102.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46975e+03 2.42224e+04 1.81449e+04 1.72526e+02 3.52723e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57595e+04 -2.18486e+03 -2.58756e+05 6.44095e+02 -1.44000e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57828e+04 -8.82176e+04 1.77949e+06 2.98582e+02 9.77313e+01 Constr. rmsd 3.11005e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 49051999 vol min/aver 0.274! load imb.: force 13.2% pme mesh/force 1.062 Step Time 49052000 98104.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43065e+03 2.43382e+04 1.78984e+04 1.98236e+02 3.42551e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55977e+04 -2.67492e+03 -2.58721e+05 5.68068e+02 -1.44939e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54003e+04 -8.95390e+04 1.77971e+06 2.96534e+02 -2.48877e+01 Constr. rmsd 3.10378e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 49052999 vol min/aver 0.286! load imb.: force 11.3% pme mesh/force 1.032 Step Time 49053000 98106.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53853e+03 2.47058e+04 1.78950e+04 1.78886e+02 3.43941e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58005e+04 -2.37947e+03 -2.58374e+05 6.10574e+02 -1.43585e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57778e+04 -8.78075e+04 1.77966e+06 2.98555e+02 1.58755e+02 Constr. rmsd 3.03314e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49053999 vol min/aver 0.283! load imb.: force 11.2% pme mesh/force 1.082 Step Time 49054000 98108.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42923e+03 2.40689e+04 1.79011e+04 1.80454e+02 3.46883e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58884e+04 -2.91281e+03 -2.57934e+05 6.23003e+02 -1.44287e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57807e+04 -8.85062e+04 1.77959e+06 2.98570e+02 -1.46531e+00 Constr. rmsd 3.02225e-06 DD step 49054999 vol min/aver 0.266 load imb.: force 11.8% pme mesh/force 1.086 Step Time 49055000 98110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47895e+03 2.44185e+04 1.79157e+04 1.89019e+02 3.47876e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58941e+04 -2.37663e+03 -2.58548e+05 5.97015e+02 -1.43953e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53885e+04 -8.85641e+04 1.77970e+06 2.96471e+02 5.30660e+01 Constr. rmsd 3.05681e-06 DD step 49055999 vol min/aver 0.270 load imb.: force 11.5% pme mesh/force 1.122 Step Time 49056000 98112.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70089e+03 2.45870e+04 1.78433e+04 2.24476e+02 3.40405e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57724e+04 -2.34889e+03 -2.58680e+05 6.34893e+02 -1.43862e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56009e+04 -8.82613e+04 1.77980e+06 2.97608e+02 -4.79273e+02 Constr. rmsd 3.07975e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49056999 vol min/aver 0.278! load imb.: force 11.1% pme mesh/force 1.079 Step Time 49057000 98114.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51041e+03 2.41887e+04 1.80600e+04 1.82946e+02 3.47878e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59431e+04 -2.44941e+03 -2.58754e+05 6.25359e+02 -1.44215e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57397e+04 -8.84748e+04 1.78002e+06 2.98351e+02 -5.44600e+01 Constr. rmsd 2.97577e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 49057999 vol min/aver 0.293! load imb.: force 11.7% pme mesh/force 1.059 Step Time 49058000 98116.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54985e+03 2.42135e+04 1.80562e+04 2.08412e+02 3.42239e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57792e+04 -2.15504e+03 -2.58726e+05 6.39594e+02 -1.44012e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56061e+04 -8.84062e+04 1.77994e+06 2.97636e+02 -2.62817e+02 Constr. rmsd 3.06393e-06 DD step 49058999 vol min/aver 0.287 load imb.: force 10.9% pme mesh/force 1.064 Step Time 49059000 98118.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52754e+03 2.39452e+04 1.78976e+04 2.05380e+02 3.56683e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58384e+04 -2.97480e+03 -2.57904e+05 6.39001e+02 -1.44259e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42240e+04 -9.00352e+04 1.77994e+06 2.90238e+02 -3.35800e+02 Constr. rmsd 2.96801e-06 DD step 49059999 vol min/aver 0.296 load imb.: force 12.8% pme mesh/force 1.064 Step Time 49060000 98120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46854e+03 2.41244e+04 1.80002e+04 2.17517e+02 3.47855e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62330e+04 -2.71394e+03 -2.59218e+05 5.80073e+02 -1.44829e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48666e+04 -8.99629e+04 1.78010e+06 2.93678e+02 2.85770e+02 Constr. rmsd 2.94434e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49060999 vol min/aver 0.293! load imb.: force 9.0% pme mesh/force 1.092 Step Time 49061000 98122.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56172e+03 2.42340e+04 1.78658e+04 1.72343e+02 3.48924e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61424e+04 -2.92902e+03 -2.58299e+05 6.19395e+02 -1.44143e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55648e+04 -8.85783e+04 1.78011e+06 2.97415e+02 -2.28154e+02 Constr. rmsd 3.04299e-06 DD step 49061999 vol min/aver 0.280 load imb.: force 11.9% pme mesh/force 1.121 Step Time 49062000 98124.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47390e+03 2.42187e+04 1.80477e+04 1.76446e+02 3.47533e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60316e+04 -2.51697e+03 -2.58711e+05 6.27190e+02 -1.44177e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46073e+04 -8.95700e+04 1.78020e+06 2.92290e+02 2.02211e+02 Constr. rmsd 2.90532e-06 DD step 49062999 vol min/aver 0.278 load imb.: force 9.2% pme mesh/force 1.105 Step Time 49063000 98126.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49805e+03 2.48236e+04 1.80304e+04 2.13135e+02 3.47312e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60024e+04 -2.61541e+03 -2.58837e+05 6.13587e+02 -1.43798e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54424e+04 -8.83552e+04 1.78035e+06 2.96760e+02 -1.06990e+02 Constr. rmsd 3.09217e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49063999 vol min/aver 0.283! load imb.: force 9.3% pme mesh/force 1.105 Step Time 49064000 98128.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44556e+03 2.44699e+04 1.78609e+04 1.71401e+02 3.45294e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58305e+04 -1.53659e+03 -2.59832e+05 5.85648e+02 -1.44552e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56040e+04 -8.89477e+04 1.78038e+06 2.97625e+02 6.28562e+02 Constr. rmsd 2.95866e-06 DD step 49064999 vol min/aver 0.327 load imb.: force 9.7% pme mesh/force 1.096 Step Time 49065000 98130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41213e+03 2.41313e+04 1.79820e+04 1.79593e+02 3.46323e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61154e+04 -2.87876e+03 -2.59012e+05 6.11874e+02 -1.44995e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48534e+04 -9.01414e+04 1.78042e+06 2.93607e+02 9.69072e+01 Constr. rmsd 2.95932e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49065999 vol min/aver 0.334! load imb.: force 11.2% pme mesh/force 1.065 Step Time 49066000 98132.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48308e+03 2.43241e+04 1.80331e+04 1.95958e+02 3.37157e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61916e+04 -2.47600e+03 -2.59230e+05 6.33898e+02 -1.44473e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57630e+04 -8.87096e+04 1.78041e+06 2.98475e+02 -6.24550e+02 Constr. rmsd 3.04514e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49066999 vol min/aver 0.346! load imb.: force 9.2% pme mesh/force 1.080 Step Time 49067000 98134.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47777e+03 2.39365e+04 1.79789e+04 1.73383e+02 3.54235e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59467e+04 -1.49189e+03 -2.59857e+05 6.36849e+02 -1.44656e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55806e+04 -8.90754e+04 1.78026e+06 2.97499e+02 6.13166e+02 Constr. rmsd 2.95527e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 49067999 vol min/aver 0.317! load imb.: force 9.7% pme mesh/force 1.082 Step Time 49068000 98136.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45179e+03 2.39961e+04 1.79629e+04 1.95624e+02 3.42849e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58053e+04 -2.23781e+03 -2.58346e+05 6.06525e+02 -1.44137e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53582e+04 -8.87789e+04 1.78031e+06 2.96309e+02 -1.25121e+01 Constr. rmsd 2.97733e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49068999 vol min/aver 0.319! load imb.: force 12.0% pme mesh/force 1.078 Step Time 49069000 98138.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46471e+03 2.38600e+04 1.77459e+04 2.13455e+02 3.44858e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59503e+04 -2.71034e+03 -2.58691e+05 6.30076e+02 -1.45088e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59630e+04 -8.91252e+04 1.78040e+06 2.99546e+02 1.62623e+02 Constr. rmsd 3.03880e-06 DD step 49069999 vol min/aver 0.305 load imb.: force 11.9% pme mesh/force 1.044 Step Time 49070000 98140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43161e+03 2.44491e+04 1.78295e+04 2.25671e+02 3.56213e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59585e+04 -3.00582e+03 -2.58363e+05 6.42202e+02 -1.44270e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57454e+04 -8.85245e+04 1.78048e+06 2.98381e+02 4.04093e+02 Constr. rmsd 2.95081e-06 DD step 49070999 vol min/aver 0.278 load imb.: force 16.8% pme mesh/force 1.046 Step Time 49071000 98142.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42217e+03 2.40453e+04 1.79091e+04 2.07099e+02 3.41665e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61632e+04 -3.36915e+03 -2.57701e+05 5.94507e+02 -1.44312e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54101e+04 -8.89022e+04 1.78060e+06 2.96587e+02 -1.94895e+02 Constr. rmsd 2.88422e-06 DD step 49071999 vol min/aver 0.309 load imb.: force 8.5% pme mesh/force 1.045 Step Time 49072000 98144.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51707e+03 2.43597e+04 1.80210e+04 2.19036e+02 3.46280e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59932e+04 -2.92506e+03 -2.58509e+05 6.22328e+02 -1.44239e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49004e+04 -8.93386e+04 1.78052e+06 2.93859e+02 5.34971e+01 Constr. rmsd 2.92803e-06 DD step 49072999 vol min/aver 0.319 load imb.: force 9.5% pme mesh/force 1.055 Step Time 49073000 98146.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45631e+03 2.41293e+04 1.79513e+04 1.69089e+02 3.41823e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58848e+04 -3.24692e+03 -2.57876e+05 6.10417e+02 -1.44504e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52490e+04 -8.92549e+04 1.78061e+06 2.95724e+02 -4.40919e+02 Constr. rmsd 2.98052e-06 DD step 49073999 vol min/aver 0.312 load imb.: force 11.9% pme mesh/force 1.075 Step Time 49074000 98148.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56302e+03 2.42458e+04 1.78878e+04 1.89336e+02 3.32723e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58293e+04 -2.66992e+03 -2.58547e+05 6.14225e+02 -1.44560e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59463e+04 -8.86138e+04 1.78070e+06 2.99457e+02 -4.28733e+02 Constr. rmsd 3.07018e-06 DD step 49074999 vol min/aver 0.312 load imb.: force 12.1% pme mesh/force 1.044 Step Time 49075000 98150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51921e+03 2.45702e+04 1.79489e+04 2.12313e+02 3.46946e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59559e+04 -3.20316e+03 -2.58597e+05 6.30999e+02 -1.44494e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49735e+04 -8.95201e+04 1.78079e+06 2.94250e+02 -1.27470e+02 Constr. rmsd 3.09033e-06 DD step 49075999 vol min/aver 0.315 load imb.: force 10.8% pme mesh/force 1.069 Step Time 49076000 98152.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61923e+03 2.46796e+04 1.77838e+04 1.77458e+02 3.31170e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59075e+04 -3.24094e+03 -2.58098e+05 5.81144e+02 -1.44278e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52618e+04 -8.90164e+04 1.78068e+06 2.95793e+02 -2.53836e+02 Constr. rmsd 2.88361e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49076999 vol min/aver 0.322! load imb.: force 11.0% pme mesh/force 1.074 Step Time 49077000 98154.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54280e+03 2.40705e+04 1.77432e+04 1.66432e+02 3.43665e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58882e+04 -3.12696e+03 -2.58458e+05 6.10294e+02 -1.45127e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56061e+04 -8.95210e+04 1.78086e+06 2.97636e+02 -1.51771e+02 Constr. rmsd 3.01588e-06 DD step 49077999 vol min/aver 0.314 load imb.: force 11.5% pme mesh/force 1.107 Step Time 49078000 98156.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46657e+03 2.44102e+04 1.79835e+04 2.05434e+02 3.43501e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57009e+04 -3.04328e+03 -2.57699e+05 6.21389e+02 -1.43919e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55041e+04 -8.84151e+04 1.78086e+06 2.97090e+02 2.96818e+01 Constr. rmsd 2.91883e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 49078999 vol min/aver 0.326! load imb.: force 10.7% pme mesh/force 1.050 Step Time 49079000 98158.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50905e+03 2.42714e+04 1.78232e+04 2.14026e+02 3.40340e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57903e+04 -3.00683e+03 -2.59466e+05 5.66485e+02 -1.45895e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55656e+04 -9.03290e+04 1.78086e+06 2.97419e+02 -5.33402e+02 Constr. rmsd 3.05602e-06 DD step 49079999 vol min/aver 0.312 load imb.: force 10.9% pme mesh/force 1.093 Step Time 49080000 98160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51109e+03 2.40542e+04 1.77285e+04 1.60661e+02 3.56843e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59315e+04 -3.08973e+03 -2.58924e+05 6.14285e+02 -1.45445e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48714e+04 -9.05739e+04 1.78106e+06 2.93703e+02 -3.11087e+02 Constr. rmsd 2.99896e-06 DD step 49080999 vol min/aver 0.291 load imb.: force 8.7% pme mesh/force 1.098 Step Time 49081000 98162.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47999e+03 2.45357e+04 1.78035e+04 2.00297e+02 3.39981e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58684e+04 -2.48408e+03 -2.59208e+05 6.35452e+02 -1.44768e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52576e+04 -8.95109e+04 1.78113e+06 2.95770e+02 2.34562e+02 Constr. rmsd 2.96177e-06 DD step 49081999 vol min/aver 0.297 load imb.: force 9.8% pme mesh/force 1.076 Step Time 49082000 98164.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40305e+03 2.41296e+04 1.79315e+04 2.12274e+02 3.37628e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58082e+04 -2.94634e+03 -2.58861e+05 5.99193e+02 -1.45347e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49490e+04 -9.03981e+04 1.78123e+06 2.94118e+02 -1.15411e+02 Constr. rmsd 2.93274e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49082999 vol min/aver 0.297! load imb.: force 8.3% pme mesh/force 1.087 Step Time 49083000 98166.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48085e+03 2.41921e+04 1.79906e+04 1.71877e+02 3.49933e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58442e+04 -2.79368e+03 -2.58832e+05 6.02016e+02 -1.44845e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53926e+04 -8.94519e+04 1.78119e+06 2.96493e+02 7.61244e+00 Constr. rmsd 2.93342e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49083999 vol min/aver 0.292! load imb.: force 11.1% pme mesh/force 1.074 Step Time 49084000 98168.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59193e+03 2.42945e+04 1.80409e+04 1.74671e+02 3.45557e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57274e+04 -2.61233e+03 -2.58705e+05 6.41829e+02 -1.44390e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49593e+04 -8.94311e+04 1.78120e+06 2.94174e+02 3.99224e+02 Constr. rmsd 2.85233e-06 DD step 49084999 vol min/aver 0.295 load imb.: force 9.5% pme mesh/force 1.071 Step Time 49085000 98170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54678e+03 2.41482e+04 1.78255e+04 2.07739e+02 3.31805e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57282e+04 -1.96646e+03 -2.59476e+05 6.09706e+02 -1.45058e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52649e+04 -8.97934e+04 1.78116e+06 2.95809e+02 -3.16814e+01 Constr. rmsd 2.96823e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 49085999 vol min/aver 0.299! load imb.: force 10.4% pme mesh/force 1.080 Step Time 49086000 98172.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34675e+03 2.42516e+04 1.79322e+04 1.89060e+02 3.38254e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56495e+04 -2.68829e+03 -2.58440e+05 6.19654e+02 -1.44757e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55107e+04 -8.92465e+04 1.78126e+06 2.97125e+02 -1.17464e+02 Constr. rmsd 2.99146e-06 DD step 49086999 vol min/aver 0.302 load imb.: force 11.0% pme mesh/force 1.113 Step Time 49087000 98174.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60858e+03 2.41458e+04 1.80063e+04 1.76602e+02 3.34963e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58249e+04 -2.01964e+03 -2.58818e+05 6.12832e+02 -1.44113e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51831e+04 -8.89297e+04 1.78115e+06 2.95372e+02 4.36637e+01 Constr. rmsd 2.96595e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49087999 vol min/aver 0.285! load imb.: force 9.2% pme mesh/force 1.063 Step Time 49088000 98176.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55186e+03 2.45416e+04 1.78754e+04 1.72688e+02 3.46209e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57745e+04 -2.79752e+03 -2.57545e+05 5.82767e+02 -1.43381e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49481e+04 -8.84333e+04 1.78118e+06 2.94114e+02 3.80862e+00 Constr. rmsd 2.86783e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49088999 vol min/aver 0.276! load imb.: force 11.2% pme mesh/force 1.060 Step Time 49089000 98178.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40117e+03 2.42033e+04 1.80292e+04 2.05480e+02 3.50361e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60196e+04 -2.60506e+03 -2.59180e+05 6.05837e+02 -1.44816e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59411e+04 -8.88753e+04 1.78118e+06 2.99429e+02 5.01909e+02 Constr. rmsd 2.88622e-06 DD step 49089999 vol min/aver 0.273 load imb.: force 11.0% pme mesh/force 1.136 Step Time 49090000 98180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46281e+03 2.43490e+04 1.79696e+04 1.98968e+02 3.47796e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60272e+04 -2.40793e+03 -2.58772e+05 6.14260e+02 -1.44080e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49100e+04 -8.91701e+04 1.78119e+06 2.93910e+02 4.70629e+02 Constr. rmsd 2.96023e-06 DD step 49090999 vol min/aver 0.266 load imb.: force 11.3% pme mesh/force 1.095 Step Time 49091000 98182.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56968e+03 2.42748e+04 1.78509e+04 1.55893e+02 3.37131e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60886e+04 -2.69654e+03 -2.58275e+05 6.26594e+02 -1.44033e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43822e+04 -8.96510e+04 1.78120e+06 2.91085e+02 8.13271e+01 Constr. rmsd 3.04046e-06 DD step 49091999 vol min/aver 0.291 load imb.: force 9.5% pme mesh/force 1.127 Step Time 49092000 98184.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28410e+03 2.46330e+04 1.80283e+04 1.68876e+02 3.50905e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59472e+04 -2.99399e+03 -2.58450e+05 6.03112e+02 -1.44270e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55365e+04 -8.87335e+04 1.78138e+06 2.97263e+02 3.24632e+02 Constr. rmsd 2.89641e-06 DD step 49092999 vol min/aver 0.312 load imb.: force 10.9% pme mesh/force 1.099 Step Time 49093000 98186.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49604e+03 2.42241e+04 1.76871e+04 2.27097e+02 3.36251e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61510e+04 -2.44452e+03 -2.58988e+05 5.78593e+02 -1.44706e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49510e+04 -8.97548e+04 1.78144e+06 2.94129e+02 -3.46715e+02 Constr. rmsd 2.96661e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 49093999 vol min/aver 0.326! load imb.: force 10.9% pme mesh/force 1.137 Step Time 49094000 98188.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45700e+03 2.42817e+04 1.79365e+04 1.84598e+02 3.40789e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61429e+04 -3.13154e+03 -2.58314e+05 5.75009e+02 -1.44460e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52486e+04 -8.92111e+04 1.78128e+06 2.95722e+02 -3.94728e+02 Constr. rmsd 3.00920e-06 DD step 49094999 vol min/aver 0.318 load imb.: force 20.4% pme mesh/force 0.991 Step Time 49095000 98190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36244e+03 2.41539e+04 1.77490e+04 2.05834e+02 3.50203e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59284e+04 -3.15053e+03 -2.58005e+05 6.06971e+02 -1.44647e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44304e+04 -9.02165e+04 1.78136e+06 2.91343e+02 2.49549e+02 Constr. rmsd 2.94671e-06 DD step 49095999 vol min/aver 0.343 load imb.: force 10.5% pme mesh/force 1.076 Step Time 49096000 98192.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64997e+03 2.42329e+04 1.78908e+04 1.67919e+02 3.44973e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58085e+04 -2.73106e+03 -2.58983e+05 5.96719e+02 -1.44917e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53412e+04 -8.95761e+04 1.78160e+06 2.96218e+02 -4.78924e+02 Constr. rmsd 2.94712e-06 DD step 49096999 vol min/aver 0.316 load imb.: force 11.5% pme mesh/force 1.066 Step Time 49097000 98194.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64744e+03 2.46463e+04 1.78057e+04 1.69055e+02 3.38011e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59134e+04 -2.20637e+03 -2.59207e+05 6.30399e+02 -1.44221e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57734e+04 -8.84476e+04 1.78159e+06 2.98531e+02 2.81524e+02 Constr. rmsd 3.02176e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49097999 vol min/aver 0.319! load imb.: force 11.4% pme mesh/force 1.069 Step Time 49098000 98196.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43411e+03 2.45254e+04 1.79438e+04 1.91863e+02 3.44685e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58974e+04 -2.52871e+03 -2.59407e+05 6.45718e+02 -1.44851e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54872e+04 -8.93637e+04 1.78169e+06 2.96999e+02 2.73217e+02 Constr. rmsd 2.84004e-06 DD step 49098999 vol min/aver 0.311 load imb.: force 8.5% pme mesh/force 1.075 Step Time 49099000 98198.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41470e+03 2.39387e+04 1.80487e+04 1.62331e+02 3.49645e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57841e+04 -2.26741e+03 -2.59371e+05 6.21843e+02 -1.45171e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46835e+04 -9.04879e+04 1.78159e+06 2.92697e+02 1.17096e+02 Constr. rmsd 3.04675e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49099999 vol min/aver 0.324! load imb.: force 10.7% pme mesh/force 1.102 Step Time 49100000 98200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46353e+03 2.43304e+04 1.79385e+04 2.00772e+02 3.37093e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58900e+04 -2.55014e+03 -2.59143e+05 6.23176e+02 -1.44876e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53713e+04 -8.95046e+04 1.78179e+06 2.96379e+02 6.78727e+01 Constr. rmsd 2.87977e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49100999 vol min/aver 0.324! load imb.: force 8.9% pme mesh/force 1.116 Step Time 49101000 98202.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54715e+03 2.41421e+04 1.78404e+04 2.02696e+02 3.52607e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60463e+04 -2.51957e+03 -2.59620e+05 5.93534e+02 -1.45242e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51553e+04 -9.00863e+04 1.78172e+06 2.95223e+02 -4.51453e+01 Constr. rmsd 2.97606e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49101999 vol min/aver 0.312! load imb.: force 8.2% pme mesh/force 1.094 Step Time 49102000 98204.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54168e+03 2.42494e+04 1.80248e+04 1.59265e+02 3.49226e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59244e+04 -2.18868e+03 -2.58852e+05 6.11960e+02 -1.44037e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51164e+04 -8.89205e+04 1.78177e+06 2.95015e+02 -9.29479e+01 Constr. rmsd 3.10885e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49102999 vol min/aver 0.310! load imb.: force 8.8% pme mesh/force 1.081 Step Time 49103000 98206.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50551e+03 2.42432e+04 1.79120e+04 1.87642e+02 3.39789e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59000e+04 -2.80574e+03 -2.58030e+05 5.70985e+02 -1.44119e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50877e+04 -8.90309e+04 1.78171e+06 2.94861e+02 -1.67160e+02 Constr. rmsd 2.91294e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 49103999 vol min/aver 0.315! load imb.: force 14.9% pme mesh/force 1.060 Step Time 49104000 98208.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43263e+03 2.44564e+04 1.77784e+04 1.84351e+02 3.44172e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58508e+04 -2.99843e+03 -2.58470e+05 6.12325e+02 -1.44712e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50667e+04 -8.96453e+04 1.78196e+06 2.94749e+02 3.85926e+02 Constr. rmsd 2.99891e-06 DD step 49104999 vol min/aver 0.327 load imb.: force 11.7% pme mesh/force 1.096 Step Time 49105000 98210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36429e+03 2.44140e+04 1.78571e+04 1.81498e+02 3.42739e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62810e+04 -2.61760e+03 -2.59383e+05 6.18883e+02 -1.44856e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47027e+04 -9.01538e+04 1.78189e+06 2.92800e+02 -3.21013e+02 Constr. rmsd 2.92786e-06 DD step 49105999 vol min/aver 0.303 load imb.: force 10.6% pme mesh/force 1.079 Step Time 49106000 98212.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34476e+03 2.42363e+04 1.78522e+04 2.11820e+02 3.45282e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59209e+04 -2.18541e+03 -2.59464e+05 6.00253e+02 -1.45031e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49488e+04 -9.00818e+04 1.78200e+06 2.94118e+02 1.79795e+02 Constr. rmsd 2.88409e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49106999 vol min/aver 0.324! load imb.: force 10.2% pme mesh/force 1.044 Step Time 49107000 98214.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38153e+03 2.43480e+04 1.79110e+04 1.87925e+02 3.44173e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57396e+04 -2.96401e+03 -2.58687e+05 6.35190e+02 -1.45006e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48077e+04 -9.01984e+04 1.78216e+06 2.93362e+02 2.63512e+02 Constr. rmsd 2.93648e-06 DD step 49107999 vol min/aver 0.306 load imb.: force 11.2% pme mesh/force 1.081 Step Time 49108000 98216.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47151e+03 2.44405e+04 1.79409e+04 1.65823e+02 3.45138e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62449e+04 -2.66804e+03 -2.59149e+05 6.27970e+02 -1.44474e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50126e+04 -8.94612e+04 1.78211e+06 2.94459e+02 -9.24078e+01 Constr. rmsd 3.09466e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49108999 vol min/aver 0.290! load imb.: force 13.0% pme mesh/force 1.085 Step Time 49109000 98218.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44810e+03 2.42427e+04 1.76744e+04 1.97892e+02 3.50477e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62610e+04 -2.06366e+03 -2.59818e+05 5.70376e+02 -1.44983e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50667e+04 -8.99160e+04 1.78206e+06 2.94749e+02 1.01880e+02 Constr. rmsd 3.13140e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49109999 vol min/aver 0.302! load imb.: force 10.7% pme mesh/force 1.086 Step Time 49110000 98220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41840e+03 2.42432e+04 1.78205e+04 1.86149e+02 3.40326e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59665e+04 -2.25172e+03 -2.58911e+05 5.81632e+02 -1.44543e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61655e+04 -8.83775e+04 1.78188e+06 3.00630e+02 -2.51991e+01 Constr. rmsd 3.11266e-06 DD step 49110999 vol min/aver 0.293 load imb.: force 13.0% pme mesh/force 1.102 Step Time 49111000 98222.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48115e+03 2.44895e+04 1.79490e+04 1.97286e+02 3.47800e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61712e+04 -1.62786e+03 -2.59791e+05 6.00440e+02 -1.44053e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54567e+04 -8.85958e+04 1.78207e+06 2.96836e+02 3.60702e+02 Constr. rmsd 2.96791e-06 DD step 49111999 vol min/aver 0.288 load imb.: force 10.0% pme mesh/force 1.082 Step Time 49112000 98224.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60751e+03 2.43382e+04 1.78375e+04 1.69399e+02 3.33648e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61151e+04 -1.68359e+03 -2.59816e+05 6.11505e+02 -1.44484e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53157e+04 -8.91685e+04 1.78203e+06 2.96082e+02 -3.10048e+01 Constr. rmsd 3.02740e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49112999 vol min/aver 0.301! load imb.: force 8.8% pme mesh/force 1.120 Step Time 49113000 98226.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47620e+03 2.44897e+04 1.78124e+04 1.95013e+02 3.46234e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60958e+04 -2.39199e+03 -2.59157e+05 6.28450e+02 -1.44389e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51027e+04 -8.92861e+04 1.78202e+06 2.94941e+02 1.21735e+02 Constr. rmsd 3.02974e-06 DD step 49113999 vol min/aver 0.303 load imb.: force 10.4% pme mesh/force 1.090 Step Time 49114000 98228.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48379e+03 2.46596e+04 1.79261e+04 2.46169e+02 3.45546e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60715e+04 -2.81796e+03 -2.58064e+05 6.06367e+02 -1.43433e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48751e+04 -8.85575e+04 1.78207e+06 2.93723e+02 -3.08265e+01 Constr. rmsd 2.94778e-06 DD step 49114999 vol min/aver 0.315 load imb.: force 10.1% pme mesh/force 1.079 Step Time 49115000 98230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66402e+03 2.41949e+04 1.78977e+04 2.12759e+02 3.42117e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62012e+04 -2.15109e+03 -2.59223e+05 5.79518e+02 -1.44203e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53281e+04 -8.88746e+04 1.78220e+06 2.96148e+02 -1.17884e+02 Constr. rmsd 3.04109e-06 DD step 49115999 vol min/aver 0.326 load imb.: force 11.0% pme mesh/force 1.115 Step Time 49116000 98232.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46737e+03 2.45379e+04 1.79146e+04 1.91719e+02 3.37647e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61924e+04 -2.43299e+03 -2.58889e+05 6.21163e+02 -1.44021e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52133e+04 -8.88073e+04 1.78213e+06 2.95533e+02 -8.52787e+01 Constr. rmsd 3.00049e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49116999 vol min/aver 0.311! load imb.: force 12.3% pme mesh/force 1.099 Step Time 49117000 98234.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52397e+03 2.44118e+04 1.78108e+04 1.74381e+02 3.44470e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62064e+04 -3.00829e+03 -2.57834e+05 5.87434e+02 -1.43683e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56525e+04 -8.80302e+04 1.78213e+06 2.97884e+02 -4.39968e+02 Constr. rmsd 2.98059e-06 DD step 49117999 vol min/aver 0.320 load imb.: force 10.3% pme mesh/force 1.107 Step Time 49118000 98236.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56880e+03 2.46191e+04 1.77922e+04 1.34601e+02 3.43809e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61750e+04 -1.77800e+03 -2.59786e+05 6.34988e+02 -1.44201e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57865e+04 -8.84146e+04 1.78225e+06 2.98601e+02 1.31820e+02 Constr. rmsd 3.20071e-06 DD step 49118999 vol min/aver 0.294 load imb.: force 10.4% pme mesh/force 1.109 Step Time 49119000 98238.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53140e+03 2.45415e+04 1.78486e+04 1.91485e+02 3.45530e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62528e+04 -2.55182e+03 -2.58839e+05 6.30504e+02 -1.43940e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48119e+04 -8.91277e+04 1.78238e+06 2.93385e+02 -1.80758e+02 Constr. rmsd 2.95074e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49119999 vol min/aver 0.285! load imb.: force 10.3% pme mesh/force 1.122 Step Time 49120000 98240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43620e+03 2.48758e+04 1.77728e+04 1.79062e+02 3.39695e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58949e+04 -2.36649e+03 -2.59066e+05 6.12283e+02 -1.44264e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55279e+04 -8.87364e+04 1.78246e+06 2.97217e+02 1.72061e+02 Constr. rmsd 3.11041e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49120999 vol min/aver 0.289! load imb.: force 10.8% pme mesh/force 1.118 Step Time 49121000 98242.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.80565e+03 2.43296e+04 1.78396e+04 1.78427e+02 3.39544e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59826e+04 -2.32523e+03 -2.58801e+05 6.28177e+02 -1.43967e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59364e+04 -8.80307e+04 1.78257e+06 2.99404e+02 -1.18020e+02 Constr. rmsd 3.07361e-06 DD step 49121999 vol min/aver 0.294 load imb.: force 11.7% pme mesh/force 1.055 Step Time 49122000 98244.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56231e+03 2.45073e+04 1.77112e+04 1.98928e+02 3.51771e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62661e+04 -2.82745e+03 -2.58605e+05 5.83681e+02 -1.44085e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56707e+04 -8.84145e+04 1.78259e+06 2.97981e+02 -1.24304e+02 Constr. rmsd 3.04288e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49122999 vol min/aver 0.305! load imb.: force 9.1% pme mesh/force 1.059 Step Time 49123000 98246.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57861e+03 2.44924e+04 1.78753e+04 1.70731e+02 3.45625e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60540e+04 -2.51802e+03 -2.59298e+05 6.24973e+02 -1.44564e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50609e+04 -8.95030e+04 1.78251e+06 2.94718e+02 -4.52662e+02 Constr. rmsd 3.01600e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49123999 vol min/aver 0.323! load imb.: force 10.9% pme mesh/force 1.052 Step Time 49124000 98248.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45177e+03 2.45561e+04 1.77544e+04 1.87997e+02 3.39805e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60030e+04 -2.62276e+03 -2.58848e+05 6.39019e+02 -1.44480e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50407e+04 -8.94397e+04 1.78258e+06 2.94610e+02 -4.93131e+02 Constr. rmsd 3.00734e-06 DD step 49124999 vol min/aver 0.318 load imb.: force 10.4% pme mesh/force 1.103 Step Time 49125000 98250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54716e+03 2.42363e+04 1.78921e+04 2.23509e+02 3.36463e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57870e+04 -3.50137e+03 -2.57760e+05 6.26908e+02 -1.44584e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53337e+04 -8.92504e+04 1.78267e+06 2.96177e+02 -6.80215e+02 Constr. rmsd 3.02853e-06 DD step 49125999 vol min/aver 0.320 load imb.: force 12.0% pme mesh/force 1.104 Step Time 49126000 98252.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62596e+03 2.43233e+04 1.78361e+04 2.19473e+02 3.43971e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57653e+04 -2.73431e+03 -2.58133e+05 5.85419e+02 -1.44072e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52296e+04 -8.88422e+04 1.78261e+06 2.95621e+02 -1.65464e+02 Constr. rmsd 3.00392e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49126999 vol min/aver 0.318! load imb.: force 9.4% pme mesh/force 1.070 Step Time 49127000 98254.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47608e+03 2.41354e+04 1.78980e+04 1.70388e+02 3.38028e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57936e+04 -2.34183e+03 -2.59522e+05 5.88323e+02 -1.45421e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54684e+04 -8.99529e+04 1.78261e+06 2.96899e+02 -1.57589e+02 Constr. rmsd 2.90952e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 49127999 vol min/aver 0.338! load imb.: force 9.8% pme mesh/force 1.085 Step Time 49128000 98256.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65126e+03 2.43573e+04 1.78910e+04 1.83356e+02 3.40942e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60111e+04 -2.36506e+03 -2.59816e+05 5.97274e+02 -1.45080e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52757e+04 -8.98041e+04 1.78268e+06 2.95867e+02 -7.71827e+01 Constr. rmsd 2.94395e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49128999 vol min/aver 0.354! load imb.: force 8.8% pme mesh/force 1.064 Step Time 49129000 98258.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43007e+03 2.42293e+04 1.77862e+04 1.66688e+02 3.41744e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59895e+04 -1.59912e+03 -2.59876e+05 6.07113e+02 -1.44849e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56832e+04 -8.91654e+04 1.78281e+06 2.98048e+02 2.19948e+02 Constr. rmsd 3.01469e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49129999 vol min/aver 0.340! load imb.: force 9.5% pme mesh/force 1.124 Step Time 49130000 98260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55204e+03 2.42100e+04 1.78782e+04 1.72405e+02 3.52125e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60367e+04 -3.01721e+03 -2.58480e+05 6.21534e+02 -1.44505e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57136e+04 -8.87912e+04 1.78268e+06 2.98211e+02 -1.82679e+02 Constr. rmsd 2.95507e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 49130999 vol min/aver 0.325! load imb.: force 9.7% pme mesh/force 1.124 Step Time 49131000 98262.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45138e+03 2.44534e+04 1.78518e+04 1.75014e+02 3.41628e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59005e+04 -2.18679e+03 -2.59158e+05 6.19866e+02 -1.44476e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58481e+04 -8.86281e+04 1.78278e+06 2.98931e+02 -1.12070e+02 Constr. rmsd 2.95288e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49131999 vol min/aver 0.301! load imb.: force 11.3% pme mesh/force 1.089 Step Time 49132000 98264.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40635e+03 2.42381e+04 1.77625e+04 1.86881e+02 3.51139e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60235e+04 -2.56661e+03 -2.58687e+05 6.07754e+02 -1.44518e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51307e+04 -8.93868e+04 1.78292e+06 2.95091e+02 2.82266e+02 Constr. rmsd 3.01099e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49132999 vol min/aver 0.298! load imb.: force 8.5% pme mesh/force 1.116 Step Time 49133000 98266.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54436e+03 2.47301e+04 1.79059e+04 1.71740e+02 3.52281e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60454e+04 -2.84891e+03 -2.58604e+05 5.50885e+02 -1.43982e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52206e+04 -8.87611e+04 1.78299e+06 2.95572e+02 -4.52735e+02 Constr. rmsd 3.05119e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49133999 vol min/aver 0.301! load imb.: force 10.5% pme mesh/force 1.114 Step Time 49134000 98268.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40354e+03 2.47179e+04 1.77750e+04 2.04078e+02 3.47544e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57778e+04 -2.46227e+03 -2.59434e+05 6.27635e+02 -1.44915e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51882e+04 -8.97265e+04 1.78301e+06 2.95399e+02 2.24950e+02 Constr. rmsd 3.11018e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49134999 vol min/aver 0.314! load imb.: force 11.0% pme mesh/force 1.106 Step Time 49135000 98270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50123e+03 2.41906e+04 1.80648e+04 1.41845e+02 3.47367e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59782e+04 -2.03822e+03 -2.59408e+05 6.04881e+02 -1.44491e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52965e+04 -8.91947e+04 1.78313e+06 2.95979e+02 2.40059e+02 Constr. rmsd 2.99015e-06 DD step 49135999 vol min/aver 0.300 load imb.: force 10.0% pme mesh/force 1.120 Step Time 49136000 98272.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50701e+03 2.43855e+04 1.79115e+04 2.19514e+02 3.54849e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61706e+04 -2.10805e+03 -2.59079e+05 5.82591e+02 -1.43861e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52420e+04 -8.86194e+04 1.78311e+06 2.95687e+02 4.50272e+02 Constr. rmsd 3.07218e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49136999 vol min/aver 0.308! load imb.: force 8.9% pme mesh/force 1.089 Step Time 49137000 98274.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57416e+03 2.45882e+04 1.80771e+04 1.93038e+02 3.45028e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58315e+04 -3.69757e+03 -2.58230e+05 6.26569e+02 -1.44586e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54153e+04 -8.91711e+04 1.78321e+06 2.96615e+02 -2.21386e+02 Constr. rmsd 2.89723e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 49137999 vol min/aver 0.307! load imb.: force 10.4% pme mesh/force 1.131 Step Time 49138000 98276.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59704e+03 2.42275e+04 1.78016e+04 1.72378e+02 3.36968e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59599e+04 -2.81936e+03 -2.58012e+05 6.39352e+02 -1.44064e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58654e+04 -8.81985e+04 1.78316e+06 2.99024e+02 -4.59447e+02 Constr. rmsd 2.88515e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49138999 vol min/aver 0.319! load imb.: force 11.6% pme mesh/force 1.102 Step Time 49139000 98278.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45240e+03 2.47908e+04 1.78648e+04 1.92300e+02 3.48501e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59425e+04 -3.84284e+03 -2.56786e+05 6.31596e+02 -1.43270e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55863e+04 -8.76837e+04 1.78323e+06 2.97530e+02 1.43878e+02 Constr. rmsd 2.98614e-06 DD step 49139999 vol min/aver 0.312 load imb.: force 7.9% pme mesh/force 1.104 Step Time 49140000 98280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56558e+03 2.47656e+04 1.79890e+04 1.82389e+02 3.51761e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61120e+04 -2.37070e+03 -2.58822e+05 6.15346e+02 -1.43445e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58370e+04 -8.76077e+04 1.78320e+06 2.98872e+02 3.31856e+02 Constr. rmsd 3.04684e-06 DD step 49140999 vol min/aver 0.298 load imb.: force 7.8% pme mesh/force 1.103 Step Time 49141000 98282.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28694e+03 2.42073e+04 1.81297e+04 2.05449e+02 3.46993e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60177e+04 -2.41294e+03 -2.58972e+05 6.42785e+02 -1.44425e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54082e+04 -8.90166e+04 1.78325e+06 2.96576e+02 2.06052e+01 Constr. rmsd 3.06285e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 49141999 vol min/aver 0.297! load imb.: force 10.0% pme mesh/force 1.111 Step Time 49142000 98284.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64292e+03 2.44249e+04 1.79485e+04 1.78203e+02 3.50679e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61123e+04 -2.63827e+03 -2.58645e+05 5.90090e+02 -1.43880e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58969e+04 -8.79829e+04 1.78332e+06 2.99192e+02 -1.03235e+02 Constr. rmsd 3.11778e-06 DD step 49142999 vol min/aver 0.331 load imb.: force 8.4% pme mesh/force 1.115 Step Time 49143000 98286.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46819e+03 2.43547e+04 1.80557e+04 1.60736e+02 3.48125e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61038e+04 -2.51776e+03 -2.59200e+05 5.69814e+02 -1.44523e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60103e+04 -8.85130e+04 1.78341e+06 2.99799e+02 -4.73355e+02 Constr. rmsd 3.03310e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49143999 vol min/aver 0.298! load imb.: force 8.9% pme mesh/force 1.109 Step Time 49144000 98288.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61741e+03 2.43812e+04 1.78389e+04 1.78437e+02 3.40614e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58168e+04 -2.57694e+03 -2.58298e+05 5.93981e+02 -1.44042e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58867e+04 -8.81552e+04 1.78334e+06 2.99138e+02 1.79952e+02 Constr. rmsd 2.94987e-06 DD step 49144999 vol min/aver 0.300 load imb.: force 10.0% pme mesh/force 1.110 Step Time 49145000 98290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68752e+03 2.46465e+04 1.79940e+04 1.87926e+02 3.43660e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57173e+04 -2.68239e+03 -2.58672e+05 6.07487e+02 -1.44077e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53505e+04 -8.87269e+04 1.78345e+06 2.96268e+02 6.41754e+01 Constr. rmsd 2.93416e-06 DD step 49145999 vol min/aver 0.304 load imb.: force 12.0% pme mesh/force 1.097 Step Time 49146000 98292.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64121e+03 2.44903e+04 1.78868e+04 2.08869e+02 3.50064e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59221e+04 -3.19456e+03 -2.57035e+05 6.01899e+02 -1.42978e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52134e+04 -8.77642e+04 1.78339e+06 2.95534e+02 -4.29761e+02 Constr. rmsd 3.19577e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49146999 vol min/aver 0.319! load imb.: force 11.0% pme mesh/force 1.106 Step Time 49147000 98294.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52259e+03 2.44883e+04 1.78502e+04 1.69704e+02 3.32730e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58301e+04 -2.19796e+03 -2.58124e+05 6.24340e+02 -1.43510e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57636e+04 -8.77462e+04 1.78337e+06 2.98479e+02 -2.90471e+02 Constr. rmsd 3.13158e-06 DD step 49147999 vol min/aver 0.307 load imb.: force 17.7% pme mesh/force 1.092 Step Time 49148000 98296.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50423e+03 2.42557e+04 1.79422e+04 1.76736e+02 3.46236e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59710e+04 -3.19924e+03 -2.58051e+05 6.12482e+02 -1.44325e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48320e+04 -8.94934e+04 1.78343e+06 2.93492e+02 -2.69261e+02 Constr. rmsd 2.96723e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 49148999 vol min/aver 0.305! load imb.: force 9.6% pme mesh/force 1.123 Step Time 49149000 98298.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53751e+03 2.41915e+04 1.78200e+04 1.75874e+02 3.47665e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55985e+04 -2.93262e+03 -2.57717e+05 6.25742e+02 -1.44223e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48796e+04 -8.93439e+04 1.78341e+06 2.93747e+02 -4.57099e+02 Constr. rmsd 2.98481e-06 DD step 49149999 vol min/aver 0.323 load imb.: force 9.0% pme mesh/force 1.090 Step Time 49150000 98300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48742e+03 2.41187e+04 1.77318e+04 2.08160e+02 3.46834e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61346e+04 -2.38268e+03 -2.58803e+05 5.91092e+02 -1.44445e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50018e+04 -8.94434e+04 1.78341e+06 2.94401e+02 -5.45555e+02 Constr. rmsd 2.93374e-06 DD step 49150999 vol min/aver 0.324 load imb.: force 10.2% pme mesh/force 1.118 Step Time 49151000 98302.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21919e+03 2.41196e+04 1.77377e+04 1.66518e+02 3.37934e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61707e+04 -2.07160e+03 -2.59305e+05 6.38386e+02 -1.44945e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51009e+04 -8.98440e+04 1.78368e+06 2.94932e+02 -5.02778e+01 Constr. rmsd 2.92841e-06 DD step 49151999 vol min/aver 0.338 load imb.: force 9.2% pme mesh/force 1.079 Step Time 49152000 98304.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53236e+03 2.41400e+04 1.79439e+04 1.94285e+02 3.44604e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59916e+04 -2.78736e+03 -2.58506e+05 6.45399e+02 -1.44400e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46256e+04 -8.97743e+04 1.78358e+06 2.92388e+02 -5.85820e+02 Constr. rmsd 2.91885e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49152999 vol min/aver 0.310! load imb.: force 8.7% pme mesh/force 1.068 Step Time 49153000 98306.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50822e+03 2.38769e+04 1.78664e+04 1.95616e+02 3.46176e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59837e+04 -2.40242e+03 -2.59766e+05 6.10915e+02 -1.45665e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56864e+04 -8.99787e+04 1.78368e+06 2.98066e+02 -3.51847e+02 Constr. rmsd 3.04431e-06 DD step 49153999 vol min/aver 0.268 load imb.: force 10.5% pme mesh/force 1.090 Step Time 49154000 98308.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51856e+03 2.41322e+04 1.78284e+04 1.99301e+02 3.51204e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59397e+04 -2.84350e+03 -2.58654e+05 6.41960e+02 -1.44726e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55300e+04 -8.91958e+04 1.78384e+06 2.97228e+02 -5.14719e+02 Constr. rmsd 3.09438e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49154999 vol min/aver 0.288! load imb.: force 13.3% pme mesh/force 1.086 Step Time 49155000 98310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49172e+03 2.45438e+04 1.77528e+04 1.80404e+02 3.46943e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57430e+04 -3.21110e+03 -2.58222e+05 6.07645e+02 -1.44645e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43703e+04 -9.02746e+04 1.78389e+06 2.91021e+02 -4.41636e+02 Constr. rmsd 3.00694e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49155999 vol min/aver 0.296! load imb.: force 14.6% pme mesh/force 1.050 Step Time 49156000 98312.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47081e+03 2.40540e+04 1.77953e+04 1.82895e+02 3.36408e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59023e+04 -2.69200e+03 -2.58700e+05 6.20171e+02 -1.45002e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50321e+04 -8.99700e+04 1.78397e+06 2.94563e+02 -1.51793e+02 Constr. rmsd 2.91768e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49156999 vol min/aver 0.322! load imb.: force 9.3% pme mesh/force 1.104 Step Time 49157000 98314.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59701e+03 2.39876e+04 1.79407e+04 1.65693e+02 3.43560e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59300e+04 -2.22202e+03 -2.59592e+05 6.17615e+02 -1.45140e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54571e+04 -8.96830e+04 1.78394e+06 2.96838e+02 -1.31366e+02 Constr. rmsd 3.10066e-06 DD step 49157999 vol min/aver 0.339 load imb.: force 12.0% pme mesh/force 1.089 Step Time 49158000 98316.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51710e+03 2.43529e+04 1.80940e+04 1.70017e+02 3.51501e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59573e+04 -2.98312e+03 -2.58201e+05 6.10071e+02 -1.43968e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53705e+04 -8.85971e+04 1.78398e+06 2.96375e+02 1.27284e+02 Constr. rmsd 2.95770e-06 DD step 49158999 vol min/aver 0.334 load imb.: force 10.6% pme mesh/force 1.088 Step Time 49159000 98318.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40909e+03 2.44161e+04 1.78879e+04 1.94931e+02 3.31866e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59323e+04 -2.47545e+03 -2.58787e+05 5.84408e+02 -1.44519e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58357e+04 -8.86830e+04 1.78418e+06 2.98865e+02 4.08835e+01 Constr. rmsd 3.02331e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49159999 vol min/aver 0.325! load imb.: force 11.2% pme mesh/force 1.095 Step Time 49160000 98320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51716e+03 2.44397e+04 1.81241e+04 1.60605e+02 3.50261e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58293e+04 -2.31420e+03 -2.58245e+05 6.52470e+02 -1.43333e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57920e+04 -8.75409e+04 1.78409e+06 2.98631e+02 3.76739e+02 Constr. rmsd 3.02667e-06 DD step 49160999 vol min/aver 0.298 load imb.: force 8.6% pme mesh/force 1.087 Step Time 49161000 98322.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41761e+03 2.40075e+04 1.79167e+04 2.04725e+02 3.46342e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58595e+04 -2.50299e+03 -2.58554e+05 6.14474e+02 -1.44573e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49906e+04 -8.95823e+04 1.78407e+06 2.94341e+02 1.25872e+02 Constr. rmsd 3.03502e-06 DD step 49161999 vol min/aver 0.301 load imb.: force 12.5% pme mesh/force 1.134 Step Time 49162000 98324.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51270e+03 2.42531e+04 1.79614e+04 1.97712e+02 3.37681e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57882e+04 -2.91994e+03 -2.58840e+05 6.25686e+02 -1.45044e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46722e+04 -9.03717e+04 1.78420e+06 2.92637e+02 -2.70005e+02 Constr. rmsd 2.92440e-06 DD step 49162999 vol min/aver 0.326 load imb.: force 11.2% pme mesh/force 1.097 Step Time 49163000 98326.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41816e+03 2.40319e+04 1.79313e+04 1.93463e+02 3.38174e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57626e+04 -3.50010e+03 -2.57281e+05 5.95424e+02 -1.44467e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56694e+04 -8.87972e+04 1.78418e+06 2.97975e+02 -4.06980e+02 Constr. rmsd 3.09481e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49163999 vol min/aver 0.320! load imb.: force 9.0% pme mesh/force 1.114 Step Time 49164000 98328.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55024e+03 2.45080e+04 1.77851e+04 1.76490e+02 3.52398e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58178e+04 -2.33418e+03 -2.58619e+05 6.42420e+02 -1.43949e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49579e+04 -8.89911e+04 1.78417e+06 2.94166e+02 1.05599e+02 Constr. rmsd 3.05836e-06 DD step 49164999 vol min/aver 0.320 load imb.: force 10.8% pme mesh/force 1.131 Step Time 49165000 98330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58936e+03 2.42373e+04 1.78079e+04 2.24467e+02 3.40178e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59749e+04 -1.91685e+03 -2.59290e+05 6.22512e+02 -1.44349e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46168e+04 -8.97320e+04 1.78427e+06 2.92341e+02 -5.50886e+01 Constr. rmsd 2.94799e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 49165999 vol min/aver 0.309! load imb.: force 10.2% pme mesh/force 1.109 Step Time 49166000 98332.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51968e+03 2.38191e+04 1.79015e+04 1.84921e+02 3.45728e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60748e+04 -2.64942e+03 -2.58916e+05 6.35494e+02 -1.44973e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54482e+04 -8.95247e+04 1.78418e+06 2.96790e+02 2.31884e+02 Constr. rmsd 2.97349e-06 DD step 49166999 vol min/aver 0.312 load imb.: force 11.8% pme mesh/force 1.091 Step Time 49167000 98334.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50840e+03 2.44511e+04 1.79363e+04 1.86533e+02 3.36369e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59013e+04 -2.45802e+03 -2.59270e+05 6.13262e+02 -1.44767e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55923e+04 -8.91750e+04 1.78441e+06 2.97562e+02 -3.73043e+02 Constr. rmsd 3.02425e-06 DD step 49167999 vol min/aver 0.300 load imb.: force 10.4% pme mesh/force 1.098 Step Time 49168000 98336.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56952e+03 2.44929e+04 1.79613e+04 1.87712e+02 3.52842e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60860e+04 -3.28754e+03 -2.58381e+05 6.29638e+02 -1.44214e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54587e+04 -8.87549e+04 1.78445e+06 2.96847e+02 -1.06473e+01 Constr. rmsd 3.17677e-06 DD step 49168999 vol min/aver 0.314 load imb.: force 9.7% pme mesh/force 1.095 Step Time 49169000 98338.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40727e+03 2.41142e+04 1.79213e+04 1.52491e+02 3.45880e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54898e+04 -2.56710e+03 -2.58672e+05 6.17041e+02 -1.45078e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57107e+04 -8.93674e+04 1.78455e+06 2.98196e+02 2.82759e+02 Constr. rmsd 3.04504e-06 DD step 49169999 vol min/aver 0.308 load imb.: force 10.5% pme mesh/force 1.086 Step Time 49170000 98340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48023e+03 2.45883e+04 1.78694e+04 2.11358e+02 3.40186e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57047e+04 -2.57431e+03 -2.58979e+05 5.88455e+02 -1.44709e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51236e+04 -8.95855e+04 1.78445e+06 2.95053e+02 1.65593e+02 Constr. rmsd 3.00978e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49170999 vol min/aver 0.312! load imb.: force 10.0% pme mesh/force 1.086 Step Time 49171000 98342.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32712e+03 2.40934e+04 1.75884e+04 1.79220e+02 3.48846e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59264e+04 -2.84502e+03 -2.58693e+05 6.24052e+02 -1.45311e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.39833e+04 -9.13273e+04 1.78440e+06 2.88950e+02 3.19739e+02 Constr. rmsd 2.98850e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49171999 vol min/aver 0.303! load imb.: force 9.2% pme mesh/force 1.090 Step Time 49172000 98344.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67951e+03 2.41138e+04 1.77343e+04 1.77015e+02 3.39338e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59481e+04 -2.13513e+03 -2.58897e+05 6.50241e+02 -1.44336e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47031e+04 -8.96329e+04 1.78437e+06 2.92802e+02 8.16362e+01 Constr. rmsd 3.11302e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49172999 vol min/aver 0.292! load imb.: force 12.1% pme mesh/force 1.089 Step Time 49173000 98346.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52654e+03 2.41661e+04 1.77785e+04 2.01376e+02 3.52251e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61047e+04 -2.66425e+03 -2.58647e+05 5.85525e+02 -1.44426e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54123e+04 -8.90133e+04 1.78437e+06 2.96599e+02 1.69865e+02 Constr. rmsd 3.04572e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49173999 vol min/aver 0.305! load imb.: force 8.7% pme mesh/force 1.098 Step Time 49174000 98348.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34975e+03 2.40399e+04 1.79349e+04 1.73648e+02 3.50747e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59975e+04 -3.01720e+03 -2.59110e+05 5.94304e+02 -1.45530e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53091e+04 -9.02209e+04 1.78443e+06 2.96046e+02 -1.08902e+02 Constr. rmsd 2.92840e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49174999 vol min/aver 0.313! load imb.: force 9.0% pme mesh/force 1.098 Step Time 49175000 98350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61435e+03 2.46685e+04 1.75882e+04 1.72504e+02 3.35019e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58327e+04 -2.10265e+03 -2.59127e+05 6.12451e+02 -1.44391e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48054e+04 -8.95856e+04 1.78444e+06 2.93350e+02 2.80606e+02 Constr. rmsd 3.10048e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49175999 vol min/aver 0.315! load imb.: force 10.1% pme mesh/force 1.061 Step Time 49176000 98352.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53131e+03 2.44226e+04 1.77293e+04 2.06303e+02 3.47040e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59101e+04 -2.60629e+03 -2.58707e+05 5.94001e+02 -1.44450e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49962e+04 -8.94536e+04 1.78451e+06 2.94371e+02 -7.60756e+01 Constr. rmsd 3.01104e-06 DD step 49176999 vol min/aver 0.304 load imb.: force 8.9% pme mesh/force 1.087 Step Time 49177000 98354.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53035e+03 2.44671e+04 1.77519e+04 1.67745e+02 3.53441e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59482e+04 -2.49405e+03 -2.58766e+05 6.17866e+02 -1.44242e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50707e+04 -8.91713e+04 1.78444e+06 2.94770e+02 -2.08080e+02 Constr. rmsd 3.02301e-06 DD step 49177999 vol min/aver 0.315 load imb.: force 14.2% pme mesh/force 1.086 Step Time 49178000 98356.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44692e+03 2.43273e+04 1.79325e+04 1.87452e+02 3.52562e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59812e+04 -3.17891e+03 -2.57791e+05 6.05662e+02 -1.43963e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53023e+04 -8.86612e+04 1.78449e+06 2.96010e+02 8.35150e+01 Constr. rmsd 3.00775e-06 DD step 49178999 vol min/aver 0.318 load imb.: force 10.0% pme mesh/force 1.114 Step Time 49179000 98358.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53981e+03 2.40823e+04 1.79128e+04 1.91945e+02 3.39698e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57418e+04 -2.94608e+03 -2.58223e+05 5.95036e+02 -1.44709e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53551e+04 -8.93536e+04 1.78462e+06 2.96293e+02 -1.73431e+02 Constr. rmsd 2.89577e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49179999 vol min/aver 0.310! load imb.: force 9.1% pme mesh/force 1.089 Step Time 49180000 98360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46604e+03 2.41468e+04 1.79834e+04 1.59279e+02 3.61706e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58761e+04 -2.19396e+03 -2.58609e+05 6.27504e+02 -1.43926e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51523e+04 -8.87741e+04 1.78474e+06 2.95207e+02 3.45439e+02 Constr. rmsd 3.00690e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49180999 vol min/aver 0.313! load imb.: force 10.5% pme mesh/force 1.087 Step Time 49181000 98362.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37977e+03 2.42692e+04 1.78885e+04 1.70355e+02 3.45267e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60196e+04 -2.62598e+03 -2.58656e+05 6.10354e+02 -1.44492e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58530e+04 -8.86387e+04 1.78479e+06 2.98957e+02 3.82702e+02 Constr. rmsd 3.02340e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49181999 vol min/aver 0.321! load imb.: force 9.6% pme mesh/force 1.101 Step Time 49182000 98364.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66431e+03 2.42944e+04 1.79163e+04 2.07261e+02 3.51681e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61138e+04 -2.59179e+03 -2.58128e+05 6.50444e+02 -1.43356e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55011e+04 -8.78550e+04 1.78481e+06 2.97074e+02 -1.79723e+02 Constr. rmsd 2.94607e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49182999 vol min/aver 0.341! load imb.: force 11.9% pme mesh/force 1.097 Step Time 49183000 98366.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53872e+03 2.42932e+04 1.77672e+04 1.80381e+02 3.50488e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61845e+04 -2.40407e+03 -2.58848e+05 6.17008e+02 -1.44166e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53030e+04 -8.88633e+04 1.78479e+06 2.96013e+02 2.09757e+02 Constr. rmsd 3.02949e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49183999 vol min/aver 0.324! load imb.: force 11.2% pme mesh/force 1.094 Step Time 49184000 98368.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28909e+03 2.42520e+04 1.77176e+04 1.77936e+02 3.36898e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60180e+04 -3.52930e+03 -2.57521e+05 5.93007e+02 -1.44634e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52810e+04 -8.93528e+04 1.78493e+06 2.95896e+02 -1.02239e+02 Constr. rmsd 2.85242e-06 DD step 49184999 vol min/aver 0.302 load imb.: force 9.7% pme mesh/force 1.091 Step Time 49185000 98370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58981e+03 2.44744e+04 1.76752e+04 1.97039e+02 3.36465e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60261e+04 -2.45098e+03 -2.58769e+05 6.48981e+02 -1.44244e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44944e+04 -8.97499e+04 1.78488e+06 2.91685e+02 -1.35108e+02 Constr. rmsd 2.95113e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49185999 vol min/aver 0.288! load imb.: force 13.2% pme mesh/force 1.068 Step Time 49186000 98372.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53269e+03 2.43794e+04 1.78576e+04 1.67703e+02 3.46050e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58318e+04 -2.61110e+03 -2.58071e+05 6.38497e+02 -1.43814e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60154e+04 -8.77986e+04 1.78495e+06 2.99826e+02 4.09936e+02 Constr. rmsd 3.00621e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49186999 vol min/aver 0.301! load imb.: force 10.2% pme mesh/force 1.084 Step Time 49187000 98374.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45582e+03 2.45522e+04 1.78379e+04 1.65203e+02 3.42361e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56501e+04 -2.22454e+03 -2.58903e+05 5.74896e+02 -1.44468e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56285e+04 -8.88396e+04 1.78506e+06 2.97755e+02 2.85316e+02 Constr. rmsd 3.03248e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 49187999 vol min/aver 0.289! load imb.: force 12.4% pme mesh/force 1.068 Step Time 49188000 98376.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58205e+03 2.46727e+04 1.76878e+04 1.69251e+02 3.47437e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57952e+04 -2.31297e+03 -2.58924e+05 5.73974e+02 -1.44282e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56218e+04 -8.86598e+04 1.78506e+06 2.97720e+02 -7.42232e+01 Constr. rmsd 3.01768e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 49188999 vol min/aver 0.324! load imb.: force 10.4% pme mesh/force 1.069 Step Time 49189000 98378.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63222e+03 2.44263e+04 1.77106e+04 1.68991e+02 3.49128e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61493e+04 -3.22640e+03 -2.58611e+05 5.70402e+02 -1.44688e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52056e+04 -8.94824e+04 1.78512e+06 2.95492e+02 -1.51075e+02 Constr. rmsd 2.98629e-06 DD step 49189999 vol min/aver 0.306 load imb.: force 14.2% pme mesh/force 1.055 Step Time 49190000 98380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56583e+03 2.41008e+04 1.77108e+04 1.51420e+02 3.48219e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58633e+04 -2.03945e+03 -2.59559e+05 5.90121e+02 -1.45134e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52366e+04 -8.98976e+04 1.78527e+06 2.95658e+02 3.21890e+02 Constr. rmsd 3.07882e-06 DD step 49190999 vol min/aver 0.291 load imb.: force 14.3% pme mesh/force 1.098 Step Time 49191000 98382.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49866e+03 2.44113e+04 1.77071e+04 1.87718e+02 3.44925e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60135e+04 -2.72843e+03 -2.58921e+05 5.92055e+02 -1.44789e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57297e+04 -8.90598e+04 1.78542e+06 2.98297e+02 1.29443e+02 Constr. rmsd 2.88651e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49191999 vol min/aver 0.301! load imb.: force 13.4% pme mesh/force 1.043 Step Time 49192000 98384.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50920e+03 2.47464e+04 1.76378e+04 1.77240e+02 3.36464e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59035e+04 -2.14635e+03 -2.59531e+05 6.24300e+02 -1.44714e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61281e+04 -8.85862e+04 1.78556e+06 3.00430e+02 2.81659e+01 Constr. rmsd 3.03847e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49192999 vol min/aver 0.305! load imb.: force 11.0% pme mesh/force 1.049 Step Time 49193000 98386.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34509e+03 2.45190e+04 1.77386e+04 1.50991e+02 3.34872e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58125e+04 -2.75316e+03 -2.59058e+05 5.76805e+02 -1.45319e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63815e+04 -8.89377e+04 1.78548e+06 3.01786e+02 9.42674e+01 Constr. rmsd 3.14469e-06 DD step 49193999 vol min/aver 0.299 load imb.: force 11.7% pme mesh/force 1.048 Step Time 49194000 98388.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56445e+03 2.44668e+04 1.76604e+04 1.82286e+02 3.36274e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57514e+04 -2.97914e+03 -2.58328e+05 6.07098e+02 -1.44712e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49360e+04 -8.97762e+04 1.78554e+06 2.94049e+02 -1.13137e+02 Constr. rmsd 3.05987e-06 DD step 49194999 vol min/aver 0.287 load imb.: force 12.0% pme mesh/force 1.053 Step Time 49195000 98390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51015e+03 2.44961e+04 1.77616e+04 1.88007e+02 3.56529e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62285e+04 -2.41867e+03 -2.59863e+05 6.30500e+02 -1.44902e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49417e+04 -8.99598e+04 1.78555e+06 2.94080e+02 1.75719e+02 Constr. rmsd 2.94494e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 49195999 vol min/aver 0.289! load imb.: force 10.4% pme mesh/force 1.072 Step Time 49196000 98392.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31668e+03 2.42387e+04 1.77521e+04 1.91712e+02 3.43839e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57310e+04 -2.28040e+03 -2.58914e+05 6.27331e+02 -1.44898e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50305e+04 -8.98676e+04 1.78543e+06 2.94555e+02 3.44286e+02 Constr. rmsd 3.08934e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49196999 vol min/aver 0.301! load imb.: force 10.8% pme mesh/force 1.067 Step Time 49197000 98394.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71439e+03 2.43032e+04 1.79904e+04 2.00477e+02 3.40897e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58590e+04 -2.70276e+03 -2.58354e+05 6.24423e+02 -1.43956e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54251e+04 -8.85307e+04 1.78541e+06 2.96667e+02 -3.05983e+02 Constr. rmsd 3.01295e-06 DD step 49197999 vol min/aver 0.287 load imb.: force 9.8% pme mesh/force 1.083 Step Time 49198000 98396.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42766e+03 2.43614e+04 1.76445e+04 1.72200e+02 3.42567e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60693e+04 -2.05515e+03 -2.59605e+05 5.94528e+02 -1.44965e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57825e+04 -8.91822e+04 1.78553e+06 2.98580e+02 4.31666e+02 Constr. rmsd 2.99484e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 49198999 vol min/aver 0.285! load imb.: force 11.2% pme mesh/force 1.026 Step Time 49199000 98398.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41364e+03 2.43256e+04 1.78937e+04 1.95917e+02 3.50706e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62905e+04 -2.43610e+03 -2.59278e+05 5.66303e+02 -1.44522e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51587e+04 -8.93631e+04 1.78554e+06 2.95241e+02 4.51585e+02 Constr. rmsd 2.96098e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49199999 vol min/aver 0.262! load imb.: force 10.9% pme mesh/force 1.092 Step Time 49200000 98400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46491e+03 2.46813e+04 1.79090e+04 1.86620e+02 3.40401e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59734e+04 -2.38895e+03 -2.59454e+05 6.01358e+02 -1.44623e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51397e+04 -8.94831e+04 1.78567e+06 2.95139e+02 -1.53595e+02 Constr. rmsd 2.91682e-06 DD step 49200999 vol min/aver 0.269 load imb.: force 11.1% pme mesh/force 1.057 Step Time 49201000 98402.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47529e+03 2.42511e+04 1.79222e+04 2.15611e+02 3.56754e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62413e+04 -2.82608e+03 -2.59089e+05 6.06195e+02 -1.44636e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51613e+04 -8.94745e+04 1.78574e+06 2.95255e+02 -8.97179e+00 Constr. rmsd 2.91888e-06 DD step 49201999 vol min/aver 0.274 load imb.: force 12.9% pme mesh/force 1.057 Step Time 49202000 98404.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54004e+03 2.42503e+04 1.78858e+04 1.64018e+02 3.42249e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63386e+04 -2.29102e+03 -2.59354e+05 6.20754e+02 -1.44423e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50916e+04 -8.93312e+04 1.78571e+06 2.94882e+02 -3.01509e+02 Constr. rmsd 2.99554e-06 DD step 49202999 vol min/aver 0.286 load imb.: force 9.2% pme mesh/force 1.067 Step Time 49203000 98406.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53834e+03 2.43528e+04 1.78086e+04 1.83906e+02 3.44916e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65455e+04 -3.02711e+03 -2.58249e+05 6.20926e+02 -1.43777e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55320e+04 -8.82449e+04 1.78578e+06 2.97239e+02 3.49667e+02 Constr. rmsd 3.10386e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49203999 vol min/aver 0.306! load imb.: force 14.5% pme mesh/force 1.049 Step Time 49204000 98408.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57949e+03 2.47592e+04 1.76837e+04 2.00607e+02 3.32941e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62278e+04 -1.77723e+03 -2.59214e+05 6.00020e+02 -1.43611e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55894e+04 -8.80219e+04 1.78590e+06 2.97546e+02 -1.63207e+01 Constr. rmsd 3.00677e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49204999 vol min/aver 0.293! load imb.: force 9.0% pme mesh/force 1.081 Step Time 49205000 98410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57132e+03 2.47678e+04 1.78723e+04 1.93341e+02 3.38944e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63221e+04 -2.31095e+03 -2.59138e+05 6.12334e+02 -1.43721e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57207e+04 -8.80000e+04 1.78587e+06 2.98249e+02 -3.75315e+01 Constr. rmsd 3.01644e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49205999 vol min/aver 0.297! load imb.: force 12.5% pme mesh/force 1.076 Step Time 49206000 98412.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62933e+03 2.46840e+04 1.77682e+04 2.27089e+02 3.42330e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62202e+04 -3.03293e+03 -2.57970e+05 5.77560e+02 -1.43473e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52522e+04 -8.82210e+04 1.78582e+06 2.95742e+02 -4.97145e+02 Constr. rmsd 3.00234e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 49206999 vol min/aver 0.284! load imb.: force 11.4% pme mesh/force 1.115 Step Time 49207000 98414.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45382e+03 2.43716e+04 1.76840e+04 1.74393e+02 3.50068e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63821e+04 -2.53739e+03 -2.58919e+05 5.99684e+02 -1.44291e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50463e+04 -8.92442e+04 1.78594e+06 2.94640e+02 -1.76082e+02 Constr. rmsd 2.90324e-06 DD step 49207999 vol min/aver 0.293 load imb.: force 11.7% pme mesh/force 1.081 Step Time 49208000 98416.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39880e+03 2.42534e+04 1.78514e+04 1.69237e+02 3.40995e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59232e+04 -3.27887e+03 -2.58345e+05 5.94415e+02 -1.45023e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55906e+04 -8.94329e+04 1.78586e+06 2.97553e+02 -1.30426e+01 Constr. rmsd 3.00891e-06 DD step 49208999 vol min/aver 0.293 load imb.: force 11.2% pme mesh/force 1.088 Step Time 49209000 98418.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52348e+03 2.45261e+04 1.77117e+04 1.60417e+02 3.37243e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60652e+04 -2.46705e+03 -2.58927e+05 5.89910e+02 -1.44445e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49793e+04 -8.94656e+04 1.78604e+06 2.94281e+02 -2.86495e+01 Constr. rmsd 2.96474e-06 DD step 49209999 vol min/aver 0.299 load imb.: force 13.0% pme mesh/force 1.071 Step Time 49210000 98420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36774e+03 2.43097e+04 1.77541e+04 1.70044e+02 3.46961e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61079e+04 -2.79086e+03 -2.58644e+05 5.96247e+02 -1.44660e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53454e+04 -8.93144e+04 1.78605e+06 2.96240e+02 7.78057e+01 Constr. rmsd 2.88760e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49210999 vol min/aver 0.319! load imb.: force 11.6% pme mesh/force 1.123 Step Time 49211000 98422.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26441e+03 2.43370e+04 1.77156e+04 1.96353e+02 3.40644e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59432e+04 -2.17580e+03 -2.59218e+05 6.03308e+02 -1.44928e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48129e+04 -9.01148e+04 1.78606e+06 2.93390e+02 -2.02569e+02 Constr. rmsd 3.00745e-06 DD step 49211999 vol min/aver 0.294 load imb.: force 9.8% pme mesh/force 1.088 Step Time 49212000 98424.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40632e+03 2.41542e+04 1.77766e+04 1.96037e+02 3.46616e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62393e+04 -2.83263e+03 -2.59128e+05 5.69188e+02 -1.45153e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50726e+04 -9.00804e+04 1.78615e+06 2.94780e+02 4.22950e+01 Constr. rmsd 2.96959e-06 DD step 49212999 vol min/aver 0.290 load imb.: force 13.0% pme mesh/force 1.078 Step Time 49213000 98426.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24577e+03 2.46205e+04 1.77578e+04 1.64104e+02 3.44727e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61759e+04 -2.97110e+03 -2.58959e+05 6.14482e+02 -1.44904e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54173e+04 -8.94866e+04 1.78627e+06 2.96625e+02 1.70877e+02 Constr. rmsd 3.03759e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49213999 vol min/aver 0.291! load imb.: force 12.3% pme mesh/force 1.079 Step Time 49214000 98428.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38692e+03 2.42655e+04 1.77916e+04 1.50709e+02 3.30904e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61826e+04 -2.99728e+03 -2.58883e+05 6.08048e+02 -1.45186e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47890e+04 -9.03974e+04 1.78635e+06 2.93262e+02 2.33324e+02 Constr. rmsd 3.00579e-06 DD step 49214999 vol min/aver 0.318 load imb.: force 10.1% pme mesh/force 1.103 Step Time 49215000 98430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46057e+03 2.37452e+04 1.78830e+04 2.23520e+02 3.44775e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63088e+04 -2.70668e+03 -2.59120e+05 5.79340e+02 -1.45178e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46903e+04 -9.04880e+04 1.78618e+06 2.92734e+02 -9.70784e+01 Constr. rmsd 3.07303e-06 DD step 49215999 vol min/aver 0.324 load imb.: force 11.3% pme mesh/force 1.087 Step Time 49216000 98432.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52799e+03 2.40844e+04 1.79447e+04 2.20432e+02 3.35571e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59600e+04 -2.67794e+03 -2.59076e+05 6.05293e+02 -1.45055e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51702e+04 -8.98850e+04 1.78617e+06 2.95303e+02 -8.34477e+02 Constr. rmsd 3.03081e-06 DD step 49216999 vol min/aver 0.319 load imb.: force 11.0% pme mesh/force 1.083 Step Time 49217000 98434.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39660e+03 2.44968e+04 1.79224e+04 1.94819e+02 3.43717e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58404e+04 -2.17984e+03 -2.59112e+05 6.49698e+02 -1.44354e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56013e+04 -8.87526e+04 1.78628e+06 2.97610e+02 7.72412e+02 Constr. rmsd 2.91557e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 49217999 vol min/aver 0.317! load imb.: force 10.6% pme mesh/force 1.069 Step Time 49218000 98436.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32942e+03 2.40855e+04 1.79306e+04 1.67607e+02 3.58801e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60796e+04 -2.75507e+03 -2.58613e+05 6.39222e+02 -1.44548e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52054e+04 -8.93430e+04 1.78632e+06 2.95491e+02 2.15684e+02 Constr. rmsd 2.96955e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49218999 vol min/aver 0.329! load imb.: force 11.5% pme mesh/force 1.060 Step Time 49219000 98438.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28264e+03 2.43826e+04 1.79432e+04 1.75712e+02 3.54159e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60824e+04 -2.74284e+03 -2.58773e+05 5.95133e+02 -1.44512e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55658e+04 -8.89463e+04 1.78629e+06 2.97420e+02 2.97755e+02 Constr. rmsd 2.96677e-06 DD step 49219999 vol min/aver 0.345 load imb.: force 11.7% pme mesh/force 1.046 Step Time 49220000 98440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52727e+03 2.43207e+04 1.78600e+04 1.74183e+02 3.31345e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60215e+04 -2.76405e+03 -2.57792e+05 6.17837e+02 -1.43721e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50285e+04 -8.86925e+04 1.78627e+06 2.94544e+02 -3.54831e+02 Constr. rmsd 2.91075e-06 DD step 49220999 vol min/aver 0.322 load imb.: force 10.6% pme mesh/force 1.133 Step Time 49221000 98442.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51498e+03 2.46099e+04 1.77802e+04 1.84297e+02 3.43560e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58459e+04 -2.18610e+03 -2.58318e+05 6.25983e+02 -1.43507e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47058e+04 -8.88015e+04 1.78618e+06 2.92817e+02 -9.27686e+01 Constr. rmsd 2.94337e-06 DD step 49221999 vol min/aver 0.331 load imb.: force 11.1% pme mesh/force 1.126 Step Time 49222000 98444.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54917e+03 2.46975e+04 1.79040e+04 1.88880e+02 3.41026e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59551e+04 -2.15946e+03 -2.58820e+05 6.34326e+02 -1.43640e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56205e+04 -8.80193e+04 1.78636e+06 2.97713e+02 -7.68964e+00 Constr. rmsd 3.00884e-06 DD step 49222999 vol min/aver 0.310 load imb.: force 8.9% pme mesh/force 1.178 Step Time 49223000 98446.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35050e+03 2.46402e+04 1.78788e+04 1.89488e+02 3.54443e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58488e+04 -2.08026e+03 -2.58892e+05 6.01473e+02 -1.43918e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56973e+04 -8.82212e+04 1.78629e+06 2.98124e+02 2.75014e+02 Constr. rmsd 2.95171e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49223999 vol min/aver 0.309! load imb.: force 10.0% pme mesh/force 1.098 Step Time 49224000 98448.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36358e+03 2.43695e+04 1.78213e+04 2.03851e+02 3.45266e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60294e+04 -2.23773e+03 -2.58455e+05 5.92649e+02 -1.43860e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53657e+04 -8.84939e+04 1.78632e+06 2.96349e+02 5.41344e+02 Constr. rmsd 3.03079e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49224999 vol min/aver 0.298! load imb.: force 8.1% pme mesh/force 1.131 Step Time 49225000 98450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59790e+03 2.44320e+04 1.77368e+04 1.63808e+02 3.40327e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61484e+04 -3.10674e+03 -2.57870e+05 5.86409e+02 -1.43908e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53943e+04 -8.85138e+04 1.78635e+06 2.96502e+02 -2.70662e+02 Constr. rmsd 2.94893e-06 DD step 49225999 vol min/aver 0.308 load imb.: force 12.9% pme mesh/force 1.099 Step Time 49226000 98452.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25453e+03 2.44124e+04 1.80489e+04 1.83858e+02 3.42666e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59037e+04 -2.20867e+03 -2.59522e+05 5.83192e+02 -1.44918e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51095e+04 -8.98080e+04 1.78631e+06 2.94978e+02 -4.72642e+01 Constr. rmsd 2.91410e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 49226999 vol min/aver 0.295! load imb.: force 9.3% pme mesh/force 1.122 Step Time 49227000 98454.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46929e+03 2.45235e+04 1.78491e+04 2.16870e+02 3.49485e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59402e+04 -2.00750e+03 -2.59323e+05 6.07705e+02 -1.44229e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44834e+04 -8.97458e+04 1.78659e+06 2.91627e+02 1.38665e+02 Constr. rmsd 2.97417e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49227999 vol min/aver 0.294! load imb.: force 12.8% pme mesh/force 1.057 Step Time 49228000 98456.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62967e+03 2.47488e+04 1.80386e+04 1.89188e+02 3.42123e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57589e+04 -2.13909e+03 -2.58634e+05 6.48636e+02 -1.43338e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57961e+04 -8.75415e+04 1.78666e+06 2.98653e+02 3.43366e+01 Constr. rmsd 2.93560e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49228999 vol min/aver 0.290! load imb.: force 13.4% pme mesh/force 1.114 Step Time 49229000 98458.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55391e+03 2.43578e+04 1.79208e+04 1.78179e+02 3.46054e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58910e+04 -2.68753e+03 -2.58312e+05 6.29752e+02 -1.44007e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58015e+04 -8.82058e+04 1.78660e+06 2.98682e+02 -1.11694e+02 Constr. rmsd 2.90050e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49229999 vol min/aver 0.293! load imb.: force 11.7% pme mesh/force 1.066 Step Time 49230000 98460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50617e+03 2.40981e+04 1.80480e+04 1.88211e+02 3.47753e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59386e+04 -2.20809e+03 -2.59637e+05 6.19865e+02 -1.44968e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53609e+04 -8.96073e+04 1.78666e+06 2.96323e+02 -2.23587e+02 Constr. rmsd 3.04061e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 49230999 vol min/aver 0.285! load imb.: force 10.8% pme mesh/force 1.071 Step Time 49231000 98462.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53774e+03 2.40195e+04 1.80411e+04 1.35730e+02 3.50518e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63027e+04 -2.50427e+03 -2.59015e+05 5.96958e+02 -1.44380e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52426e+04 -8.91377e+04 1.78671e+06 2.95690e+02 1.93938e+02 Constr. rmsd 2.88619e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49231999 vol min/aver 0.280! load imb.: force 10.9% pme mesh/force 1.079 Step Time 49232000 98464.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44026e+03 2.41937e+04 1.79833e+04 2.11640e+02 3.38671e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58807e+04 -2.74963e+03 -2.58520e+05 6.16330e+02 -1.44557e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55057e+04 -8.90517e+04 1.78673e+06 2.97098e+02 1.21374e+02 Constr. rmsd 2.92013e-06 DD step 49232999 vol min/aver 0.280 load imb.: force 12.5% pme mesh/force 1.095 Step Time 49233000 98466.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35876e+03 2.43155e+04 1.77504e+04 2.21083e+02 3.36912e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60148e+04 -1.77385e+03 -2.59825e+05 6.19169e+02 -1.44950e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56447e+04 -8.93054e+04 1.78680e+06 2.97842e+02 1.60987e+00 Constr. rmsd 2.94450e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49233999 vol min/aver 0.280! load imb.: force 10.9% pme mesh/force 1.074 Step Time 49234000 98468.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53344e+03 2.44786e+04 1.78260e+04 1.76764e+02 3.54537e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60522e+04 -2.26481e+03 -2.58943e+05 5.98735e+02 -1.43996e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57189e+04 -8.82773e+04 1.78699e+06 2.98240e+02 2.98222e+02 Constr. rmsd 3.08231e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 49234999 vol min/aver 0.296! load imb.: force 9.2% pme mesh/force 1.091 Step Time 49235000 98470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51244e+03 2.47695e+04 1.78629e+04 1.57725e+02 3.44045e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59738e+04 -2.68380e+03 -2.58348e+05 5.88959e+02 -1.43726e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52691e+04 -8.84571e+04 1.78692e+06 2.95832e+02 -1.50597e+02 Constr. rmsd 2.93988e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 49235999 vol min/aver 0.313! load imb.: force 11.3% pme mesh/force 1.059 Step Time 49236000 98472.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50772e+03 2.44267e+04 1.76421e+04 1.54720e+02 3.43374e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61344e+04 -2.76253e+03 -2.58170e+05 6.42991e+02 -1.43990e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54484e+04 -8.85412e+04 1.78697e+06 2.96792e+02 -5.42193e+01 Constr. rmsd 2.95079e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 49236999 vol min/aver 0.303! load imb.: force 10.6% pme mesh/force 1.094 Step Time 49237000 98474.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43866e+03 2.41842e+04 1.77374e+04 1.70164e+02 3.45742e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58854e+04 -2.96697e+03 -2.58537e+05 6.03229e+02 -1.45027e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61306e+04 -8.88965e+04 1.78698e+06 3.00443e+02 -1.98125e+02 Constr. rmsd 3.10601e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 49237999 vol min/aver 0.305! load imb.: force 10.4% pme mesh/force 1.092 Step Time 49238000 98476.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45440e+03 2.44348e+04 1.78161e+04 1.93958e+02 3.48251e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59064e+04 -2.67889e+03 -2.58625e+05 6.58406e+02 -1.44357e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56870e+04 -8.86704e+04 1.78704e+06 2.98069e+02 1.91923e+02 Constr. rmsd 2.89759e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49238999 vol min/aver 0.339! load imb.: force 9.3% pme mesh/force 1.088 Step Time 49239000 98478.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45644e+03 2.45940e+04 1.77287e+04 2.01168e+02 3.43814e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61383e+04 -3.28132e+03 -2.57976e+05 6.21012e+02 -1.44079e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59344e+04 -8.81448e+04 1.78721e+06 2.99393e+02 -2.48572e+02 Constr. rmsd 3.11910e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 49239999 vol min/aver 0.334! load imb.: force 10.2% pme mesh/force 1.063 Step Time 49240000 98480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63048e+03 2.44710e+04 1.79463e+04 1.46654e+02 3.35137e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60877e+04 -2.27995e+03 -2.58732e+05 6.14217e+02 -1.43764e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52964e+04 -8.84681e+04 1.78712e+06 2.95978e+02 -2.48930e+01 Constr. rmsd 2.94029e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49240999 vol min/aver 0.312! load imb.: force 12.9% pme mesh/force 1.077 Step Time 49241000 98482.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60526e+03 2.46148e+04 1.77252e+04 2.02878e+02 3.39393e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62179e+04 -2.58780e+03 -2.58676e+05 6.40863e+02 -1.43863e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54244e+04 -8.84383e+04 1.78712e+06 2.96664e+02 5.55662e+01 Constr. rmsd 2.97759e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 49241999 vol min/aver 0.304! load imb.: force 14.2% pme mesh/force 1.090 Step Time 49242000 98484.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40576e+03 2.42760e+04 1.78960e+04 2.26904e+02 3.45125e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61889e+04 -1.88888e+03 -2.59849e+05 6.11872e+02 -1.44681e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53009e+04 -8.93805e+04 1.78718e+06 2.96002e+02 3.89337e+01 Constr. rmsd 2.98654e-06 DD step 49242999 vol min/aver 0.309 load imb.: force 10.3% pme mesh/force 1.070 Step Time 49243000 98486.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48076e+03 2.44539e+04 1.77871e+04 1.50717e+02 3.40213e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59854e+04 -2.17468e+03 -2.58840e+05 6.25543e+02 -1.44129e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53608e+04 -8.87685e+04 1.78711e+06 2.96323e+02 1.38121e+02 Constr. rmsd 3.04517e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49243999 vol min/aver 0.326! load imb.: force 11.3% pme mesh/force 1.114 Step Time 49244000 98488.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.75572e+03 2.48242e+04 1.78444e+04 1.96073e+02 3.40842e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59362e+04 -2.30137e+03 -2.58538e+05 6.05140e+02 -1.43269e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56612e+04 -8.76079e+04 1.78725e+06 2.97931e+02 2.18404e+02 Constr. rmsd 3.13130e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 49244999 vol min/aver 0.339! load imb.: force 10.2% pme mesh/force 1.083 Step Time 49245000 98490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51722e+03 2.46436e+04 1.77855e+04 2.17869e+02 3.34915e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59593e+04 -2.44333e+03 -2.59261e+05 6.14384e+02 -1.44617e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56523e+04 -8.89648e+04 1.78736e+06 2.97883e+02 -1.18099e+02 Constr. rmsd 2.95516e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 49245999 vol min/aver 0.336! load imb.: force 9.5% pme mesh/force 1.093 Step Time 49246000 98492.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40263e+03 2.42649e+04 1.76900e+04 1.74779e+02 3.39487e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62822e+04 -2.04312e+03 -2.60073e+05 6.18959e+02 -1.45288e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48492e+04 -9.04390e+04 1.78738e+06 2.93584e+02 2.34330e+02 Constr. rmsd 2.85851e-06 DD step 49246999 vol min/aver 0.344 load imb.: force 10.6% pme mesh/force 1.060 Step Time 49247000 98494.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65540e+03 2.46644e+04 1.78579e+04 1.62819e+02 3.42389e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58184e+04 -2.51464e+03 -2.59066e+05 6.06251e+02 -1.44391e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57107e+04 -8.86804e+04 1.78756e+06 2.98196e+02 3.90590e+02 Constr. rmsd 2.97165e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 49247999 vol min/aver 0.358! load imb.: force 10.5% pme mesh/force 1.127 Step Time 49248000 98496.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49052e+03 2.46435e+04 1.79594e+04 1.95916e+02 3.34959e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59533e+04 -2.56697e+03 -2.58909e+05 5.87897e+02 -1.44295e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54653e+04 -8.88302e+04 1.78755e+06 2.96882e+02 -1.73545e+02 Constr. rmsd 3.10864e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49248999 vol min/aver 0.376! load imb.: force 9.5% pme mesh/force 1.083 Step Time 49249000 98498.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45012e+03 2.45244e+04 1.79075e+04 2.06780e+02 3.52307e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60479e+04 -2.74854e+03 -2.58383e+05 5.80755e+02 -1.43891e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54502e+04 -8.84407e+04 1.78749e+06 2.96801e+02 1.55020e+02 Constr. rmsd 3.05003e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 49249999 vol min/aver 0.366! load imb.: force 15.7% pme mesh/force 1.091 Step Time 49250000 98500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47723e+03 2.45942e+04 1.79786e+04 1.84508e+02 3.50375e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60712e+04 -2.93441e+03 -2.58423e+05 6.24542e+02 -1.43924e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48799e+04 -8.90439e+04 1.78746e+06 2.93749e+02 -3.14640e+02 Constr. rmsd 2.97036e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 49250999 vol min/aver 0.364! load imb.: force 11.5% pme mesh/force 1.105 Step Time 49251000 98502.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58819e+03 2.46441e+04 1.79735e+04 2.32542e+02 3.37323e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58860e+04 -2.65584e+03 -2.58800e+05 5.72137e+02 -1.44186e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54906e+04 -8.86953e+04 1.78751e+06 2.97018e+02 -2.05886e+02 Constr. rmsd 3.08317e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 49251999 vol min/aver 0.360! load imb.: force 8.8% pme mesh/force 1.086 Step Time 49252000 98504.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50240e+03 2.44078e+04 1.80447e+04 1.68438e+02 3.42256e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58625e+04 -2.16180e+03 -2.59407e+05 6.17337e+02 -1.44543e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47956e+04 -8.97472e+04 1.78761e+06 2.93297e+02 -1.38198e+02 Constr. rmsd 2.87263e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49252999 vol min/aver 0.357! load imb.: force 9.0% pme mesh/force 1.064 Step Time 49253000 98506.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48724e+03 2.42295e+04 1.81900e+04 1.62301e+02 3.35538e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57297e+04 -2.43321e+03 -2.59216e+05 5.56602e+02 -1.44939e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48789e+04 -9.00597e+04 1.78772e+06 2.93744e+02 -5.20383e+02 Constr. rmsd 2.82338e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49253999 vol min/aver 0.356! load imb.: force 10.3% pme mesh/force 1.074 Step Time 49254000 98508.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40557e+03 2.41062e+04 1.78864e+04 1.75337e+02 3.43772e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58658e+04 -3.01314e+03 -2.58338e+05 6.19723e+02 -1.44855e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46624e+04 -9.01926e+04 1.78769e+06 2.92584e+02 4.18195e+02 Constr. rmsd 2.92449e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49254999 vol min/aver 0.345! load imb.: force 10.5% pme mesh/force 1.085 Step Time 49255000 98510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46017e+03 2.45360e+04 1.80612e+04 2.06755e+02 3.43038e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59436e+04 -2.35245e+03 -2.59160e+05 6.05411e+02 -1.44269e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52190e+04 -8.90504e+04 1.78779e+06 2.95564e+02 1.11087e+02 Constr. rmsd 2.80469e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49255999 vol min/aver 0.352! load imb.: force 9.7% pme mesh/force 1.088 Step Time 49256000 98512.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42982e+03 2.41602e+04 1.78510e+04 1.95970e+02 3.43511e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58604e+04 -2.24755e+03 -2.59674e+05 5.82128e+02 -1.45407e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49464e+04 -9.04607e+04 1.78778e+06 2.94105e+02 3.39249e+01 Constr. rmsd 3.01813e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 49256999 vol min/aver 0.351! load imb.: force 12.4% pme mesh/force 1.092 Step Time 49257000 98514.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23559e+03 2.43681e+04 1.79849e+04 1.97426e+02 3.45229e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59060e+04 -2.05379e+03 -2.60055e+05 5.50032e+02 -1.45414e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49931e+04 -9.04212e+04 1.78794e+06 2.94354e+02 2.17788e+02 Constr. rmsd 2.86623e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 49257999 vol min/aver 0.376! load imb.: force 15.3% pme mesh/force 1.054 Step Time 49258000 98516.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37793e+03 2.42559e+04 1.78810e+04 1.92388e+02 3.38895e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59762e+04 -2.19870e+03 -2.60453e+05 6.24902e+02 -1.45954e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45871e+04 -9.13669e+04 1.78808e+06 2.92182e+02 -4.05356e+02 Constr. rmsd 3.06887e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 49258999 vol min/aver 0.390! load imb.: force 13.3% pme mesh/force 1.097 Step Time 49259000 98518.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52774e+03 2.46913e+04 1.79576e+04 2.21569e+02 3.55079e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58352e+04 -2.66275e+03 -2.59025e+05 5.92989e+02 -1.44310e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52099e+04 -8.91005e+04 1.78810e+06 2.95515e+02 8.17641e+01 Constr. rmsd 3.00027e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 49259999 vol min/aver 0.351! load imb.: force 11.1% pme mesh/force 1.050 Step Time 49260000 98520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62699e+03 2.46284e+04 1.80026e+04 1.92739e+02 3.43208e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59039e+04 -3.16965e+03 -2.57877e+05 6.32755e+02 -1.43627e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47047e+04 -8.89223e+04 1.78806e+06 2.92811e+02 -3.13924e+02 Constr. rmsd 2.90137e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 49260999 vol min/aver 0.363! load imb.: force 14.4% pme mesh/force 1.048 Step Time 49261000 98522.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50796e+03 2.42721e+04 1.78837e+04 1.91518e+02 3.43428e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60084e+04 -3.19061e+03 -2.58032e+05 6.27311e+02 -1.44297e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47093e+04 -8.95882e+04 1.78809e+06 2.92836e+02 -1.28588e+02 Constr. rmsd 3.02245e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 49261999 vol min/aver 0.369! load imb.: force 7.9% pme mesh/force 1.064 Step Time 49262000 98524.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39100e+03 2.42383e+04 1.78086e+04 1.83132e+02 3.47985e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58628e+04 -2.10921e+03 -2.59613e+05 6.26514e+02 -1.45132e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46263e+04 -9.05062e+04 1.78806e+06 2.92392e+02 -5.96725e+01 Constr. rmsd 2.99170e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 49262999 vol min/aver 0.371! load imb.: force 12.3% pme mesh/force 1.075 Step Time 49263000 98526.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48715e+03 2.43638e+04 1.78600e+04 1.90630e+02 3.39358e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59455e+04 -1.89563e+03 -2.60394e+05 6.08336e+02 -1.45440e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43289e+04 -9.11112e+04 1.78816e+06 2.90799e+02 -1.79700e+02 Constr. rmsd 2.85961e-06 DD step 49263999 vol min/aver 0.366 load imb.: force 12.3% pme mesh/force 1.087 Step Time 49264000 98528.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50339e+03 2.42152e+04 1.79066e+04 2.23352e+02 3.43040e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59488e+04 -2.26768e+03 -2.60163e+05 6.18332e+02 -1.45585e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54259e+04 -9.01587e+04 1.78815e+06 2.96671e+02 4.68646e+02 Constr. rmsd 2.87235e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49264999 vol min/aver 0.363! load imb.: force 8.2% pme mesh/force 1.060 Step Time 49265000 98530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57382e+03 2.42670e+04 1.78743e+04 2.20748e+02 3.47077e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57867e+04 -2.84660e+03 -2.58777e+05 6.37071e+02 -1.44793e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47376e+04 -9.00555e+04 1.78820e+06 2.92987e+02 6.40577e+01 Constr. rmsd 3.15605e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49265999 vol min/aver 0.339! load imb.: force 9.9% pme mesh/force 1.056 Step Time 49266000 98532.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45917e+03 2.44438e+04 1.76982e+04 1.79733e+02 3.40464e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60381e+04 -2.19578e+03 -2.59622e+05 6.40621e+02 -1.44954e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45561e+04 -9.03977e+04 1.78815e+06 2.92016e+02 -1.16828e+02 Constr. rmsd 3.06519e-06 DD step 49266999 vol min/aver 0.317 load imb.: force 9.1% pme mesh/force 1.066 Step Time 49267000 98534.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50985e+03 2.44050e+04 1.79075e+04 1.79295e+02 3.51385e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59814e+04 -1.60020e+03 -2.60343e+05 6.09893e+02 -1.44837e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46863e+04 -9.01503e+04 1.78819e+06 2.92713e+02 5.81934e+02 Constr. rmsd 2.93521e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 49267999 vol min/aver 0.346! load imb.: force 10.9% pme mesh/force 1.092 Step Time 49268000 98536.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60522e+03 2.45435e+04 1.78764e+04 1.85222e+02 3.50602e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59202e+04 -2.41011e+03 -2.59440e+05 6.11606e+02 -1.44602e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51926e+04 -8.94096e+04 1.78813e+06 2.95423e+02 -2.35813e+02 Constr. rmsd 2.86336e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 49268999 vol min/aver 0.350! load imb.: force 9.9% pme mesh/force 1.075 Step Time 49269000 98538.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49694e+03 2.44786e+04 1.78107e+04 1.72004e+02 3.45984e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59549e+04 -2.11226e+03 -2.59198e+05 6.27459e+02 -1.44310e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56129e+04 -8.86968e+04 1.78825e+06 2.97672e+02 3.98231e+02 Constr. rmsd 2.99393e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 49269999 vol min/aver 0.364! load imb.: force 9.6% pme mesh/force 1.097 Step Time 49270000 98540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49064e+03 2.41866e+04 1.79813e+04 2.11299e+02 3.54737e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59932e+04 -2.75381e+03 -2.58327e+05 6.18522e+02 -1.44052e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54998e+04 -8.85517e+04 1.78828e+06 2.97067e+02 7.47181e+01 Constr. rmsd 3.15441e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 49270999 vol min/aver 0.352! load imb.: force 13.6% pme mesh/force 1.104 Step Time 49271000 98542.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46203e+03 2.46384e+04 1.78376e+04 1.85094e+02 3.39307e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58853e+04 -2.59342e+03 -2.58873e+05 6.36328e+02 -1.44429e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53928e+04 -8.90358e+04 1.78826e+06 2.96494e+02 -1.69556e+02 Constr. rmsd 2.99341e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49271999 vol min/aver 0.310! load imb.: force 9.2% pme mesh/force 1.122 Step Time 49272000 98544.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51046e+03 2.49131e+04 1.80198e+04 1.77232e+02 3.37090e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55849e+04 -2.72225e+03 -2.57901e+05 6.32815e+02 -1.43414e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56611e+04 -8.77529e+04 1.78817e+06 2.97930e+02 -1.62053e+02 Constr. rmsd 3.01061e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49272999 vol min/aver 0.314! load imb.: force 11.5% pme mesh/force 1.074 Step Time 49273000 98546.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54551e+03 2.42919e+04 1.78256e+04 1.78845e+02 3.39218e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59316e+04 -2.08667e+03 -2.58981e+05 6.44178e+02 -1.44258e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61583e+04 -8.80996e+04 1.78836e+06 3.00592e+02 6.05982e+01 Constr. rmsd 3.05776e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49273999 vol min/aver 0.318! load imb.: force 11.6% pme mesh/force 1.071 Step Time 49274000 98548.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43208e+03 2.44474e+04 1.77605e+04 1.75915e+02 3.46990e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60443e+04 -2.75952e+03 -2.58198e+05 6.11142e+02 -1.44016e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57106e+04 -8.83056e+04 1.78829e+06 2.98195e+02 3.10615e+02 Constr. rmsd 3.08735e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49274999 vol min/aver 0.312! load imb.: force 12.8% pme mesh/force 1.061 Step Time 49275000 98550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61344e+03 2.42782e+04 1.79557e+04 2.01975e+02 3.47098e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58251e+04 -2.60572e+03 -2.58376e+05 6.20615e+02 -1.44015e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58418e+04 -8.81734e+04 1.78824e+06 2.98897e+02 -2.32749e+02 Constr. rmsd 2.96387e-06 DD step 49275999 vol min/aver 0.295 load imb.: force 12.3% pme mesh/force 1.101 Step Time 49276000 98552.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57291e+03 2.43696e+04 1.78649e+04 1.77589e+02 3.44935e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62590e+04 -2.29838e+03 -2.59314e+05 5.91975e+02 -1.44328e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54263e+04 -8.89012e+04 1.78856e+06 2.96673e+02 -1.86132e+02 Constr. rmsd 3.01996e-06 DD step 49276999 vol min/aver 0.317 load imb.: force 11.2% pme mesh/force 1.101 Step Time 49277000 98554.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56909e+03 2.43798e+04 1.80166e+04 1.54023e+02 3.51837e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62450e+04 -2.17163e+03 -2.59143e+05 6.24915e+02 -1.43807e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51370e+04 -8.86703e+04 1.78855e+06 2.95125e+02 -4.48870e+02 Constr. rmsd 3.03006e-06 DD step 49277999 vol min/aver 0.311 load imb.: force 8.8% pme mesh/force 1.097 Step Time 49278000 98556.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66006e+03 2.42530e+04 1.80351e+04 1.94770e+02 3.39532e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62386e+04 -1.86106e+03 -2.59334e+05 6.74981e+02 -1.43743e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53093e+04 -8.84340e+04 1.78850e+06 2.96047e+02 -6.36083e+01 Constr. rmsd 3.02381e-06 DD step 49278999 vol min/aver 0.313 load imb.: force 10.3% pme mesh/force 1.070 Step Time 49279000 98558.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47162e+03 2.41931e+04 1.81050e+04 1.78763e+02 3.45814e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60809e+04 -2.86285e+03 -2.58995e+05 6.51862e+02 -1.44719e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61664e+04 -8.85523e+04 1.78852e+06 3.00635e+02 2.93631e+01 Constr. rmsd 3.10132e-06 DD step 49279999 vol min/aver 0.322 load imb.: force 11.4% pme mesh/force 1.086 Step Time 49280000 98560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37957e+03 2.41887e+04 1.79072e+04 2.04548e+02 3.44201e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61068e+04 -2.22034e+03 -2.59131e+05 6.13916e+02 -1.44508e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58704e+04 -8.86378e+04 1.78857e+06 2.99051e+02 3.69928e+02 Constr. rmsd 3.03503e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 49280999 vol min/aver 0.327! load imb.: force 11.3% pme mesh/force 1.089 Step Time 49281000 98562.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47783e+03 2.39197e+04 1.78092e+04 1.61096e+02 3.52649e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62107e+04 -2.80016e+03 -2.58229e+05 6.41313e+02 -1.44283e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53613e+04 -8.89216e+04 1.78847e+06 2.96325e+02 1.23434e+02 Constr. rmsd 2.85867e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 49281999 vol min/aver 0.347! load imb.: force 8.4% pme mesh/force 1.079 Step Time 49282000 98564.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42421e+03 2.40026e+04 1.77837e+04 1.56180e+02 3.35929e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61273e+04 -2.20990e+03 -2.59801e+05 6.19964e+02 -1.45538e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54192e+04 -9.01188e+04 1.78867e+06 2.96636e+02 -1.06887e+02 Constr. rmsd 2.96323e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 49282999 vol min/aver 0.333! load imb.: force 13.6% pme mesh/force 1.084 Step Time 49283000 98566.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36432e+03 2.41261e+04 1.77487e+04 1.90590e+02 3.40403e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60410e+04 -1.20183e+03 -2.60501e+05 6.12585e+02 -1.45215e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52841e+04 -8.99310e+04 1.78872e+06 2.95913e+02 2.29044e+02 Constr. rmsd 3.00631e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 49283999 vol min/aver 0.342! load imb.: force 11.4% pme mesh/force 1.082 Step Time 49284000 98568.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45547e+03 2.39654e+04 1.76886e+04 1.53226e+02 3.43701e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62884e+04 -2.26888e+03 -2.59468e+05 5.97192e+02 -1.45152e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55014e+04 -8.96502e+04 1.78873e+06 2.97075e+02 5.17070e+02 Constr. rmsd 3.03605e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 49284999 vol min/aver 0.318! load imb.: force 9.7% pme mesh/force 1.058 Step Time 49285000 98570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64486e+03 2.45531e+04 1.79086e+04 1.79296e+02 3.47173e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59746e+04 -1.97067e+03 -2.58812e+05 6.02162e+02 -1.43449e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54453e+04 -8.80033e+04 1.78856e+06 2.96775e+02 -1.75435e+02 Constr. rmsd 3.03959e-06 DD step 49285999 vol min/aver 0.316 load imb.: force 11.3% pme mesh/force 1.058 Step Time 49286000 98572.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37603e+03 2.45801e+04 1.78339e+04 1.97146e+02 3.36050e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60355e+04 -1.99485e+03 -2.58540e+05 6.18971e+02 -1.43533e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55810e+04 -8.79517e+04 1.78872e+06 2.97501e+02 1.63586e+02 Constr. rmsd 3.05074e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 49286999 vol min/aver 0.318! load imb.: force 9.8% pme mesh/force 1.043 Step Time 49287000 98574.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53041e+03 2.46133e+04 1.79790e+04 1.64546e+02 3.30764e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59991e+04 -1.87781e+03 -2.59418e+05 6.38379e+02 -1.44063e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56773e+04 -8.83859e+04 1.78870e+06 2.98017e+02 9.32951e+01 Constr. rmsd 2.89207e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 49287999 vol min/aver 0.318! load imb.: force 9.1% pme mesh/force 1.078 Step Time 49288000 98576.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39133e+03 2.47487e+04 1.79458e+04 1.92648e+02 3.43191e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60646e+04 -1.81384e+03 -2.59838e+05 6.15111e+02 -1.44262e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46362e+04 -8.96261e+04 1.78872e+06 2.92444e+02 2.48451e+02 Constr. rmsd 3.01327e-06 DD step 49288999 vol min/aver 0.302 load imb.: force 11.0% pme mesh/force 1.074 Step Time 49289000 98578.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23819e+03 2.41967e+04 1.79419e+04 1.87025e+02 3.47812e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60248e+04 -1.88210e+03 -2.59273e+05 6.14484e+02 -1.44474e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57815e+04 -8.86924e+04 1.78875e+06 2.98575e+02 2.70588e+02 Constr. rmsd 3.06092e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49289999 vol min/aver 0.318! load imb.: force 21.4% pme mesh/force 1.033 Step Time 49290000 98580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54274e+03 2.47709e+04 1.79183e+04 1.51838e+02 3.41265e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59435e+04 -2.41154e+03 -2.58607e+05 6.20974e+02 -1.43658e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.65985e+04 -8.70592e+04 1.78891e+06 3.02947e+02 -1.69073e+02 Constr. rmsd 3.08226e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49290999 vol min/aver 0.331! load imb.: force 11.4% pme mesh/force 1.118 Step Time 49291000 98582.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41843e+03 2.46102e+04 1.80355e+04 2.17443e+02 3.47814e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60217e+04 -2.61034e+03 -2.58224e+05 6.40865e+02 -1.43412e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52287e+04 -8.81832e+04 1.78904e+06 2.95616e+02 -4.01744e+01 Constr. rmsd 2.95677e-06 DD step 49291999 vol min/aver 0.337 load imb.: force 9.8% pme mesh/force 1.066 Step Time 49292000 98584.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42729e+03 2.43197e+04 1.80184e+04 2.22393e+02 3.41823e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59937e+04 -2.38515e+03 -2.58789e+05 6.13247e+02 -1.44161e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55570e+04 -8.86042e+04 1.78906e+06 2.97373e+02 -9.29616e+01 Constr. rmsd 2.91801e-06 DD step 49292999 vol min/aver 0.325 load imb.: force 13.4% pme mesh/force 1.085 Step Time 49293000 98586.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46812e+03 2.45584e+04 1.79637e+04 1.96681e+02 3.43578e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60658e+04 -2.41841e+03 -2.59301e+05 5.98551e+02 -1.44432e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52348e+04 -8.91971e+04 1.78914e+06 2.95649e+02 3.05347e+01 Constr. rmsd 2.82709e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 49293999 vol min/aver 0.317! load imb.: force 9.2% pme mesh/force 1.088 Step Time 49294000 98588.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64804e+03 2.43352e+04 1.79670e+04 1.75738e+02 3.49322e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60805e+04 -1.90284e+03 -2.59502e+05 5.72570e+02 -1.44133e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52712e+04 -8.88616e+04 1.78904e+06 2.95843e+02 7.66182e+00 Constr. rmsd 3.01019e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49294999 vol min/aver 0.307! load imb.: force 10.6% pme mesh/force 1.074 Step Time 49295000 98590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30171e+03 2.43261e+04 1.79216e+04 1.77535e+02 3.37435e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59208e+04 -2.07825e+03 -2.59063e+05 6.05185e+02 -1.44514e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53740e+04 -8.91399e+04 1.78912e+06 2.96393e+02 7.05664e+01 Constr. rmsd 3.04450e-06 DD step 49295999 vol min/aver 0.311 load imb.: force 9.9% pme mesh/force 1.072 Step Time 49296000 98592.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40831e+03 2.45195e+04 1.77996e+04 2.01718e+02 3.44110e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62093e+04 -2.23562e+03 -2.58576e+05 6.38911e+02 -1.43594e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55828e+04 -8.80107e+04 1.78916e+06 2.97511e+02 6.88680e+01 Constr. rmsd 2.99018e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49296999 vol min/aver 0.296! load imb.: force 10.5% pme mesh/force 1.084 Step Time 49297000 98594.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63706e+03 2.47393e+04 1.77406e+04 1.41120e+02 3.28956e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59288e+04 -2.08432e+03 -2.58756e+05 6.25625e+02 -1.43739e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52162e+04 -8.85223e+04 1.78917e+06 2.95549e+02 1.04361e+02 Constr. rmsd 2.98652e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49297999 vol min/aver 0.304! load imb.: force 9.9% pme mesh/force 1.096 Step Time 49298000 98596.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42295e+03 2.40948e+04 1.79528e+04 2.12276e+02 3.47363e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59906e+04 -2.46733e+03 -2.59241e+05 5.97149e+02 -1.44964e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44851e+04 -9.04787e+04 1.78930e+06 2.91636e+02 2.54540e+02 Constr. rmsd 2.79471e-06 DD step 49298999 vol min/aver 0.311 load imb.: force 9.7% pme mesh/force 1.113 Step Time 49299000 98598.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41996e+03 2.42053e+04 1.78749e+04 2.22704e+02 3.42553e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58636e+04 -2.16093e+03 -2.59869e+05 6.05613e+02 -1.45412e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46041e+04 -9.08082e+04 1.78941e+06 2.92273e+02 2.07852e+01 Constr. rmsd 2.89998e-06 DD step 49299999 vol min/aver 0.306 load imb.: force 10.9% pme mesh/force 1.110 Step Time 49300000 98600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39249e+03 2.43650e+04 1.78223e+04 2.34641e+02 3.47432e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58003e+04 -2.58557e+03 -2.58625e+05 6.41909e+02 -1.44480e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46759e+04 -8.98041e+04 1.78933e+06 2.92657e+02 -3.99442e+01 Constr. rmsd 2.96554e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 49300999 vol min/aver 0.332! load imb.: force 10.4% pme mesh/force 1.100 Step Time 49301000 98602.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61145e+03 2.40184e+04 1.79569e+04 2.26397e+02 3.39345e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57876e+04 -2.65915e+03 -2.59463e+05 6.29918e+02 -1.45498e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51278e+04 -9.03707e+04 1.78937e+06 2.95076e+02 -4.60345e+02 Constr. rmsd 2.96975e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49301999 vol min/aver 0.332! load imb.: force 10.7% pme mesh/force 1.042 Step Time 49302000 98604.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30541e+03 2.40091e+04 1.78655e+04 1.77297e+02 3.39914e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57466e+04 -1.86433e+03 -2.60036e+05 6.26947e+02 -1.45770e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54952e+04 -9.02752e+04 1.78944e+06 2.97042e+02 2.75596e+02 Constr. rmsd 3.11353e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49302999 vol min/aver 0.348! load imb.: force 11.3% pme mesh/force 1.098 Step Time 49303000 98606.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41170e+03 2.42674e+04 1.77041e+04 1.84586e+02 3.44616e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59158e+04 -2.75817e+03 -2.58728e+05 6.03538e+02 -1.44953e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53592e+04 -8.95942e+04 1.78946e+06 2.96314e+02 -5.41558e+01 Constr. rmsd 2.95993e-06 DD step 49303999 vol min/aver 0.336 load imb.: force 9.5% pme mesh/force 1.095 Step Time 49304000 98608.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62103e+03 2.42157e+04 1.79479e+04 1.87030e+02 3.55803e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60747e+04 -2.56333e+03 -2.59130e+05 5.94574e+02 -1.44495e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53866e+04 -8.91081e+04 1.78960e+06 2.96461e+02 3.36058e+02 Constr. rmsd 3.06118e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49304999 vol min/aver 0.328! load imb.: force 13.6% pme mesh/force 1.061 Step Time 49305000 98610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65334e+03 2.45301e+04 1.76979e+04 1.72121e+02 3.55143e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61521e+04 -2.51069e+03 -2.58990e+05 5.92755e+02 -1.44151e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50204e+04 -8.91307e+04 1.78963e+06 2.94501e+02 -6.50819e+01 Constr. rmsd 2.92943e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49305999 vol min/aver 0.327! load imb.: force 11.6% pme mesh/force 1.092 Step Time 49306000 98612.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43423e+03 2.40570e+04 1.78446e+04 1.96573e+02 3.44427e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58799e+04 -2.73561e+03 -2.59537e+05 6.15783e+02 -1.45800e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48080e+04 -9.09923e+04 1.78958e+06 2.93364e+02 -2.89362e+02 Constr. rmsd 2.93866e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 49306999 vol min/aver 0.326! load imb.: force 10.2% pme mesh/force 1.062 Step Time 49307000 98614.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46683e+03 2.43333e+04 1.78155e+04 2.13519e+02 3.31556e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57432e+04 -2.58580e+03 -2.59025e+05 6.32698e+02 -1.45090e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46933e+04 -9.03971e+04 1.78961e+06 2.92750e+02 -8.61321e+01 Constr. rmsd 2.94557e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49307999 vol min/aver 0.311! load imb.: force 14.0% pme mesh/force 1.068 Step Time 49308000 98616.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52429e+03 2.44777e+04 1.78336e+04 1.49595e+02 3.47255e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58187e+04 -2.22782e+03 -2.59117e+05 6.05357e+02 -1.44463e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49281e+04 -8.95348e+04 1.78974e+06 2.94007e+02 2.40469e+02 Constr. rmsd 2.99178e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 49308999 vol min/aver 0.330! load imb.: force 9.7% pme mesh/force 1.092 Step Time 49309000 98618.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49316e+03 2.48083e+04 1.76626e+04 1.82347e+02 3.41668e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58107e+04 -1.96410e+03 -2.59629e+05 6.03168e+02 -1.44616e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57722e+04 -8.88434e+04 1.78988e+06 2.98525e+02 2.85897e+02 Constr. rmsd 2.91806e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 49309999 vol min/aver 0.306! load imb.: force 14.3% pme mesh/force 1.043 Step Time 49310000 98620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43820e+03 2.44436e+04 1.77061e+04 2.15070e+02 3.33883e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61134e+04 -3.82745e+03 -2.57796e+05 5.88265e+02 -1.44780e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56110e+04 -8.91689e+04 1.78986e+06 2.97662e+02 -6.58502e+02 Constr. rmsd 2.98857e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49310999 vol min/aver 0.312! load imb.: force 12.4% pme mesh/force 1.094 Step Time 49311000 98622.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54115e+03 2.45548e+04 1.77744e+04 1.93587e+02 3.41531e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58745e+04 -2.74142e+03 -2.58987e+05 6.36912e+02 -1.44738e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48885e+04 -8.98494e+04 1.78975e+06 2.93795e+02 -6.62740e+02 Constr. rmsd 2.90783e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49311999 vol min/aver 0.306! load imb.: force 15.3% pme mesh/force 1.045 Step Time 49312000 98624.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66862e+03 2.45264e+04 1.78003e+04 1.64706e+02 3.43845e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60023e+04 -2.36333e+03 -2.59206e+05 6.26103e+02 -1.44342e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53013e+04 -8.90408e+04 1.78971e+06 2.96004e+02 -4.90568e+02 Constr. rmsd 3.02085e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 49312999 vol min/aver 0.316! load imb.: force 12.6% pme mesh/force 1.051 Step Time 49313000 98626.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43430e+03 2.39646e+04 1.77896e+04 2.07768e+02 3.41705e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60526e+04 -1.63644e+03 -2.59605e+05 5.99079e+02 -1.44776e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51533e+04 -8.96231e+04 1.78979e+06 2.95212e+02 3.24503e+02 Constr. rmsd 2.97242e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49313999 vol min/aver 0.326! load imb.: force 12.7% pme mesh/force 1.092 Step Time 49314000 98628.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34539e+03 2.39243e+04 1.78885e+04 1.49300e+02 3.39125e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58123e+04 -2.75514e+03 -2.58758e+05 6.14815e+02 -1.45387e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45580e+04 -9.08293e+04 1.78980e+06 2.92026e+02 1.70625e+02 Constr. rmsd 3.12466e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 49314999 vol min/aver 0.338! load imb.: force 14.1% pme mesh/force 1.116 Step Time 49315000 98630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36825e+03 2.41223e+04 1.77551e+04 1.80340e+02 3.47289e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60994e+04 -2.03153e+03 -2.60095e+05 6.17390e+02 -1.45511e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51986e+04 -9.03120e+04 1.78987e+06 2.95455e+02 7.61630e+01 Constr. rmsd 2.94465e-06 DD step 49315999 vol min/aver 0.317 load imb.: force 12.8% pme mesh/force 1.060 Step Time 49316000 98632.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39628e+03 2.42432e+04 1.79192e+04 2.03463e+02 3.37155e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60428e+04 -2.34183e+03 -2.59004e+05 6.48072e+02 -1.44521e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56837e+04 -8.88375e+04 1.78979e+06 2.98051e+02 -2.81045e+02 Constr. rmsd 3.10696e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49316999 vol min/aver 0.321! load imb.: force 11.4% pme mesh/force 1.090 Step Time 49317000 98634.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51638e+03 2.44852e+04 1.77872e+04 1.59011e+02 3.49216e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60572e+04 -2.30359e+03 -2.58773e+05 5.96078e+02 -1.43984e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58989e+04 -8.80848e+04 1.78989e+06 2.99203e+02 9.28104e+01 Constr. rmsd 3.03525e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 49317999 vol min/aver 0.322! load imb.: force 10.2% pme mesh/force 1.099 Step Time 49318000 98636.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59425e+03 2.46351e+04 1.78861e+04 1.64811e+02 3.39610e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57660e+04 -2.98990e+03 -2.58224e+05 6.06964e+02 -1.44164e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62022e+04 -8.79620e+04 1.79000e+06 3.00827e+02 -3.56364e+02 Constr. rmsd 3.07806e-06 DD step 49318999 vol min/aver 0.314 load imb.: force 9.4% pme mesh/force 1.091 Step Time 49319000 98638.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49807e+03 2.48230e+04 1.77825e+04 1.76864e+02 3.43941e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58012e+04 -2.70078e+03 -2.58763e+05 5.94580e+02 -1.44348e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54928e+04 -8.88549e+04 1.79018e+06 2.97029e+02 2.31031e+02 Constr. rmsd 2.91051e-06 DD step 49319999 vol min/aver 0.305 load imb.: force 9.6% pme mesh/force 1.103 Step Time 49320000 98640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55729e+03 2.41719e+04 1.76906e+04 1.43413e+02 3.42645e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59517e+04 -2.66917e+03 -2.58752e+05 6.61026e+02 -1.44818e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54757e+04 -8.93426e+04 1.79020e+06 2.96938e+02 9.97296e+01 Constr. rmsd 3.05308e-06 DD step 49320999 vol min/aver 0.311 load imb.: force 10.8% pme mesh/force 1.102 Step Time 49321000 98642.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44310e+03 2.41577e+04 1.79353e+04 1.94727e+02 3.47590e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60453e+04 -2.24136e+03 -2.59726e+05 6.02048e+02 -1.45113e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50594e+04 -9.00536e+04 1.79038e+06 2.94709e+02 1.39752e+02 Constr. rmsd 3.01736e-06 DD step 49321999 vol min/aver 0.307 load imb.: force 10.8% pme mesh/force 1.064 Step Time 49322000 98644.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45424e+03 2.41362e+04 1.77855e+04 1.94015e+02 3.49928e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62366e+04 -2.72833e+03 -2.59501e+05 6.38804e+02 -1.45284e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43826e+04 -9.09018e+04 1.79050e+06 2.91087e+02 2.45965e+02 Constr. rmsd 2.82510e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 49322999 vol min/aver 0.310! load imb.: force 10.2% pme mesh/force 1.063 Step Time 49323000 98646.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34430e+03 2.42728e+04 1.77438e+04 1.70617e+02 3.45794e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59406e+04 -1.93876e+03 -2.60257e+05 5.90396e+02 -1.45675e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57507e+04 -8.99247e+04 1.79053e+06 2.98410e+02 4.93027e+02 Constr. rmsd 3.02329e-06 DD step 49323999 vol min/aver 0.302 load imb.: force 9.5% pme mesh/force 1.105 Step Time 49324000 98648.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56589e+03 2.44424e+04 1.78507e+04 1.95594e+02 3.44920e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60385e+04 -2.61287e+03 -2.59189e+05 6.22377e+02 -1.44637e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55056e+04 -8.91311e+04 1.79048e+06 2.97098e+02 -2.97465e+02 Constr. rmsd 2.98270e-06 DD step 49324999 vol min/aver 0.278 load imb.: force 9.8% pme mesh/force 1.090 Step Time 49325000 98650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56140e+03 2.44336e+04 1.77685e+04 1.62816e+02 3.32723e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61737e+04 -3.49315e+03 -2.57979e+05 6.14568e+02 -1.44431e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58593e+04 -8.85713e+04 1.79041e+06 2.98991e+02 -4.12307e+02 Constr. rmsd 2.98413e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 49325999 vol min/aver 0.296! load imb.: force 12.8% pme mesh/force 1.080 Step Time 49326000 98652.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39738e+03 2.45172e+04 1.77753e+04 1.54849e+02 3.32979e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57854e+04 -1.68813e+03 -2.59432e+05 6.26373e+02 -1.44533e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60912e+04 -8.84423e+04 1.79052e+06 3.00232e+02 5.51665e+01 Constr. rmsd 3.04664e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49326999 vol min/aver 0.287! load imb.: force 10.3% pme mesh/force 1.100 Step Time 49327000 98654.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46753e+03 2.45674e+04 1.79250e+04 1.81342e+02 3.46359e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60372e+04 -3.29169e+03 -2.57884e+05 6.06974e+02 -1.43926e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57501e+04 -8.81761e+04 1.79050e+06 2.98407e+02 -2.94666e+02 Constr. rmsd 3.04596e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 49327999 vol min/aver 0.291! load imb.: force 10.4% pme mesh/force 1.121 Step Time 49328000 98656.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52780e+03 2.45584e+04 1.79442e+04 1.69391e+02 3.47419e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59975e+04 -2.29440e+03 -2.59654e+05 6.26342e+02 -1.44651e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53859e+04 -8.92647e+04 1.79057e+06 2.96457e+02 2.38172e+02 Constr. rmsd 3.05462e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 49328999 vol min/aver 0.295! load imb.: force 15.0% pme mesh/force 1.032 Step Time 49329000 98658.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48276e+03 2.44400e+04 1.78460e+04 1.74573e+02 3.45256e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60033e+04 -3.03879e+03 -2.58058e+05 5.71912e+02 -1.44125e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50148e+04 -8.91103e+04 1.79062e+06 2.94471e+02 1.84921e+02 Constr. rmsd 3.02169e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49329999 vol min/aver 0.297! load imb.: force 9.7% pme mesh/force 1.114 Step Time 49330000 98660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50919e+03 2.41404e+04 1.80809e+04 2.00274e+02 3.38958e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58432e+04 -2.80012e+03 -2.59345e+05 5.96911e+02 -1.45385e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52429e+04 -9.01420e+04 1.79069e+06 2.95692e+02 -2.65411e+02 Constr. rmsd 2.96244e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 49330999 vol min/aver 0.289! load imb.: force 10.2% pme mesh/force 1.098 Step Time 49331000 98662.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34413e+03 2.41191e+04 1.78406e+04 2.09650e+02 3.41604e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60882e+04 -2.12130e+03 -2.59756e+05 6.09215e+02 -1.45250e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52379e+04 -9.00123e+04 1.79078e+06 2.95665e+02 1.04315e+02 Constr. rmsd 3.10158e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49331999 vol min/aver 0.296! load imb.: force 8.4% pme mesh/force 1.082 Step Time 49332000 98664.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58433e+03 2.37485e+04 1.79137e+04 1.58397e+02 3.47309e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59069e+04 -3.20248e+03 -2.58465e+05 6.12619e+02 -1.45270e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48303e+04 -9.04397e+04 1.79083e+06 2.93483e+02 4.31161e+02 Constr. rmsd 3.00186e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 49332999 vol min/aver 0.308! load imb.: force 9.4% pme mesh/force 1.079 Step Time 49333000 98666.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45140e+03 2.44825e+04 1.78994e+04 2.02057e+02 3.48111e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58368e+04 -2.45846e+03 -2.59734e+05 6.42884e+02 -1.45196e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56978e+04 -8.94979e+04 1.79088e+06 2.98127e+02 -7.76913e+01 Constr. rmsd 2.97343e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49333999 vol min/aver 0.309! load imb.: force 10.5% pme mesh/force 1.143 Step Time 49334000 98668.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59128e+03 2.42158e+04 1.77546e+04 1.73425e+02 3.41067e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59092e+04 -2.28230e+03 -2.59385e+05 6.18925e+02 -1.44993e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51406e+04 -8.98526e+04 1.79079e+06 2.95144e+02 4.98522e+01 Constr. rmsd 3.02728e-06 DD step 49334999 vol min/aver 0.311 load imb.: force 11.8% pme mesh/force 1.116 Step Time 49335000 98670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51454e+03 2.39227e+04 1.77617e+04 1.80591e+02 3.32706e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59275e+04 -2.52917e+03 -2.59140e+05 5.97068e+02 -1.45438e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49228e+04 -9.05153e+04 1.79074e+06 2.93978e+02 -5.23817e+02 Constr. rmsd 3.03450e-06 DD step 49335999 vol min/aver 0.314 load imb.: force 8.4% pme mesh/force 1.096 Step Time 49336000 98672.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44058e+03 2.43230e+04 1.78267e+04 2.10698e+02 3.44886e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59053e+04 -2.36721e+03 -2.59453e+05 5.92988e+02 -1.45072e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49361e+04 -9.01355e+04 1.79096e+06 2.94050e+02 3.62638e+02 Constr. rmsd 2.93168e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49336999 vol min/aver 0.319! load imb.: force 10.9% pme mesh/force 1.066 Step Time 49337000 98674.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55028e+03 2.44589e+04 1.79702e+04 2.02484e+02 3.53713e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58244e+04 -2.50875e+03 -2.59130e+05 6.18711e+02 -1.44477e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53744e+04 -8.91028e+04 1.79092e+06 2.96396e+02 6.18616e+02 Constr. rmsd 2.92074e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 49337999 vol min/aver 0.317! load imb.: force 10.7% pme mesh/force 1.065 Step Time 49338000 98676.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38216e+03 2.44137e+04 1.79702e+04 1.76015e+02 3.47458e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55927e+04 -2.64477e+03 -2.58575e+05 6.36018e+02 -1.44575e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56796e+04 -8.88951e+04 1.79092e+06 2.98029e+02 3.48192e+02 Constr. rmsd 2.98333e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 49338999 vol min/aver 0.310! load imb.: force 14.2% pme mesh/force 1.103 Step Time 49339000 98678.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44368e+03 2.43369e+04 1.78465e+04 1.80293e+02 3.42798e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58450e+04 -2.75078e+03 -2.58584e+05 6.40821e+02 -1.44613e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62371e+04 -8.83761e+04 1.79093e+06 3.01013e+02 -1.47294e+02 Constr. rmsd 3.11150e-06 DD step 49339999 vol min/aver 0.320 load imb.: force 10.5% pme mesh/force 1.061 Step Time 49340000 98680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53495e+03 2.43804e+04 1.77424e+04 1.99312e+02 3.35693e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56946e+04 -3.08407e+03 -2.58180e+05 6.08091e+02 -1.44748e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50305e+04 -8.97171e+04 1.79098e+06 2.94555e+02 -7.44140e+02 Constr. rmsd 2.96400e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 49340999 vol min/aver 0.332! load imb.: force 11.2% pme mesh/force 1.117 Step Time 49341000 98682.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48106e+03 2.42418e+04 1.77737e+04 1.64032e+02 3.30917e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58155e+04 -2.31544e+03 -2.59046e+05 5.81451e+02 -1.44995e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51708e+04 -8.98240e+04 1.79090e+06 2.95306e+02 -3.60064e+02 Constr. rmsd 3.01592e-06 DD step 49341999 vol min/aver 0.310 load imb.: force 12.2% pme mesh/force 1.105 Step Time 49342000 98684.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48248e+03 2.41917e+04 1.80098e+04 1.81744e+02 3.54105e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60724e+04 -2.62493e+03 -2.58612e+05 6.03449e+02 -1.44154e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54083e+04 -8.87456e+04 1.79100e+06 2.96577e+02 1.88687e+02 Constr. rmsd 2.97296e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49342999 vol min/aver 0.288! load imb.: force 9.8% pme mesh/force 1.122 Step Time 49343000 98686.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59896e+03 2.42370e+04 1.79354e+04 2.02350e+02 3.42557e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58423e+04 -2.74612e+03 -2.58604e+05 5.75041e+02 -1.44534e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54198e+04 -8.91138e+04 1.79105e+06 2.96638e+02 -3.52337e+02 Constr. rmsd 2.96563e-06 DD step 49343999 vol min/aver 0.273 load imb.: force 9.3% pme mesh/force 1.097 Step Time 49344000 98688.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57273e+03 2.47546e+04 1.78982e+04 1.88112e+02 3.48385e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56505e+04 -2.90825e+03 -2.57873e+05 6.47315e+02 -1.43586e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55861e+04 -8.80001e+04 1.79104e+06 2.97529e+02 -3.02745e+02 Constr. rmsd 3.03648e-06 DD step 49344999 vol min/aver 0.280 load imb.: force 10.1% pme mesh/force 1.077 Step Time 49345000 98690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.86569e+03 2.41600e+04 1.77709e+04 1.92424e+02 3.48430e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60618e+04 -2.23631e+03 -2.59325e+05 6.13998e+02 -1.44413e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55578e+04 -8.88547e+04 1.79111e+06 2.97377e+02 2.86670e+01 Constr. rmsd 2.99719e-06 DD step 49345999 vol min/aver 0.283 load imb.: force 9.1% pme mesh/force 1.071 Step Time 49346000 98692.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42220e+03 2.45365e+04 1.78660e+04 1.65452e+02 3.41558e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58844e+04 -2.22527e+03 -2.59756e+05 6.44189e+02 -1.45047e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56116e+04 -8.94353e+04 1.79111e+06 2.97665e+02 -1.20644e+02 Constr. rmsd 2.97754e-06 DD step 49346999 vol min/aver 0.273 load imb.: force 11.0% pme mesh/force 1.085 Step Time 49347000 98694.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29339e+03 2.47567e+04 1.77035e+04 2.21373e+02 3.39259e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56594e+04 -1.62821e+03 -2.59661e+05 5.82540e+02 -1.44680e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52204e+04 -8.94594e+04 1.79095e+06 2.95571e+02 -3.35796e+00 Constr. rmsd 2.91999e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49347999 vol min/aver 0.299! load imb.: force 11.0% pme mesh/force 1.082 Step Time 49348000 98696.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44293e+03 2.40144e+04 1.78627e+04 1.50207e+02 3.48077e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57188e+04 -2.03078e+03 -2.59774e+05 5.95411e+02 -1.45540e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45508e+04 -9.09892e+04 1.79119e+06 2.91987e+02 1.53794e+02 Constr. rmsd 2.94749e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49348999 vol min/aver 0.305! load imb.: force 9.6% pme mesh/force 1.076 Step Time 49349000 98698.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50943e+03 2.42464e+04 1.78510e+04 1.81167e+02 3.37118e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57830e+04 -1.79845e+03 -2.59161e+05 6.32657e+02 -1.44385e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49608e+04 -8.94240e+04 1.79118e+06 2.94182e+02 -1.48654e+02 Constr. rmsd 3.12161e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49349999 vol min/aver 0.292! load imb.: force 9.9% pme mesh/force 1.064 Step Time 49350000 98700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57230e+03 2.42339e+04 1.78206e+04 1.70806e+02 3.46137e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59331e+04 -1.62930e+03 -2.59642e+05 6.32141e+02 -1.44447e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49372e+04 -8.95101e+04 1.79134e+06 2.94055e+02 4.04095e+02 Constr. rmsd 2.85994e-06 DD step 49350999 vol min/aver 0.293 load imb.: force 9.1% pme mesh/force 1.102 Step Time 49351000 98702.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51073e+03 2.45426e+04 1.77989e+04 1.76793e+02 3.37510e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59128e+04 -2.32441e+03 -2.58501e+05 6.15947e+02 -1.43893e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55647e+04 -8.83281e+04 1.79136e+06 2.97414e+02 1.44412e+02 Constr. rmsd 2.98754e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 49351999 vol min/aver 0.283! load imb.: force 10.4% pme mesh/force 1.069 Step Time 49352000 98704.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61032e+03 2.46210e+04 1.78121e+04 1.87221e+02 3.37327e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56845e+04 -2.88043e+03 -2.58104e+05 6.11267e+02 -1.44084e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55474e+04 -8.85368e+04 1.79139e+06 2.97322e+02 -2.62908e+02 Constr. rmsd 3.00164e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49352999 vol min/aver 0.310! load imb.: force 9.5% pme mesh/force 1.112 Step Time 49353000 98706.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40969e+03 2.42774e+04 1.78326e+04 1.79919e+02 3.43452e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59407e+04 -1.76335e+03 -2.59298e+05 6.12103e+02 -1.44375e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57869e+04 -8.85878e+04 1.79134e+06 2.98604e+02 3.77367e+02 Constr. rmsd 3.04745e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49353999 vol min/aver 0.306! load imb.: force 10.8% pme mesh/force 1.126 Step Time 49354000 98708.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57545e+03 2.42477e+04 1.78362e+04 1.93951e+02 3.41512e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59418e+04 -1.84679e+03 -2.59696e+05 6.10995e+02 -1.44721e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57839e+04 -8.89372e+04 1.79136e+06 2.98588e+02 1.03153e+02 Constr. rmsd 2.99639e-06 DD step 49354999 vol min/aver 0.321 load imb.: force 9.8% pme mesh/force 1.129 Step Time 49355000 98710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48342e+03 2.45417e+04 1.77309e+04 1.50594e+02 3.52318e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61877e+04 -2.68008e+03 -2.58031e+05 5.97624e+02 -1.43496e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51780e+04 -8.83181e+04 1.79148e+06 2.95344e+02 4.55596e+02 Constr. rmsd 3.01412e-06 DD step 49355999 vol min/aver 0.335 load imb.: force 11.1% pme mesh/force 1.092 Step Time 49356000 98712.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55125e+03 2.43700e+04 1.77863e+04 1.69634e+02 3.28915e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58816e+04 -1.99220e+03 -2.59217e+05 6.07738e+02 -1.44554e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55061e+04 -8.90478e+04 1.79154e+06 2.97100e+02 -4.38195e+01 Constr. rmsd 3.03658e-06 DD step 49356999 vol min/aver 0.327 load imb.: force 9.3% pme mesh/force 1.114 Step Time 49357000 98714.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54501e+03 2.38884e+04 1.78006e+04 1.99489e+02 3.42352e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63584e+04 -2.91479e+03 -2.59130e+05 5.96905e+02 -1.45232e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44193e+04 -9.08129e+04 1.79169e+06 2.91283e+02 -1.21205e+02 Constr. rmsd 3.04067e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 49357999 vol min/aver 0.334! load imb.: force 14.5% pme mesh/force 1.096 Step Time 49358000 98716.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43782e+03 2.43237e+04 1.77917e+04 1.85053e+02 3.40824e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62041e+04 -1.83818e+03 -2.59118e+05 6.18481e+02 -1.43987e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53416e+04 -8.86454e+04 1.79168e+06 2.96220e+02 9.65016e+01 Constr. rmsd 2.94257e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 49358999 vol min/aver 0.324! load imb.: force 14.1% pme mesh/force 1.096 Step Time 49359000 98718.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54882e+03 2.43276e+04 1.79702e+04 1.90420e+02 3.47659e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61431e+04 -2.62481e+03 -2.57909e+05 6.11412e+02 -1.43265e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62337e+04 -8.70315e+04 1.79163e+06 3.00995e+02 -3.72924e+02 Constr. rmsd 3.24602e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 49359999 vol min/aver 0.324! load imb.: force 8.7% pme mesh/force 1.105 Step Time 49360000 98720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56845e+03 2.49957e+04 1.77244e+04 2.03897e+02 3.28222e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57186e+04 -2.73338e+03 -2.57233e+05 6.35387e+02 -1.42837e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57561e+04 -8.70812e+04 1.79154e+06 2.98439e+02 -3.12434e+02 Constr. rmsd 2.91873e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49360999 vol min/aver 0.329! load imb.: force 11.1% pme mesh/force 1.097 Step Time 49361000 98722.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45097e+03 2.44120e+04 1.77660e+04 2.30293e+02 3.49564e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60347e+04 -1.94952e+03 -2.59155e+05 6.35671e+02 -1.44080e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56998e+04 -8.83798e+04 1.79168e+06 2.98138e+02 4.07290e+02 Constr. rmsd 3.14646e-06 DD step 49361999 vol min/aver 0.340 load imb.: force 10.3% pme mesh/force 1.098 Step Time 49362000 98724.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41205e+03 2.40847e+04 1.79702e+04 1.82074e+02 3.45836e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58038e+04 -2.38836e+03 -2.59347e+05 6.35435e+02 -1.45189e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52109e+04 -8.99781e+04 1.79178e+06 2.95520e+02 2.32392e+02 Constr. rmsd 3.05537e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49362999 vol min/aver 0.334! load imb.: force 11.1% pme mesh/force 1.105 Step Time 49363000 98726.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48331e+03 2.40991e+04 1.77397e+04 1.66005e+02 3.37473e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60150e+04 -3.15227e+03 -2.58507e+05 6.22135e+02 -1.45159e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54234e+04 -8.97360e+04 1.79173e+06 2.96658e+02 -7.19682e+02 Constr. rmsd 3.07696e-06 DD step 49363999 vol min/aver 0.332 load imb.: force 10.2% pme mesh/force 1.086 Step Time 49364000 98728.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42195e+03 2.36329e+04 1.78674e+04 1.91460e+02 3.40896e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60813e+04 -2.31826e+03 -2.59596e+05 5.96578e+02 -1.45714e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45576e+04 -9.11560e+04 1.79171e+06 2.92024e+02 -8.11713e+01 Constr. rmsd 2.86592e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49364999 vol min/aver 0.346! load imb.: force 11.8% pme mesh/force 1.146 Step Time 49365000 98730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33447e+03 2.41219e+04 1.77683e+04 1.91509e+02 3.48159e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58387e+04 -1.57657e+03 -2.59664e+05 6.35763e+02 -1.44868e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44529e+04 -9.04150e+04 1.79161e+06 2.91463e+02 2.13342e+02 Constr. rmsd 3.03645e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 49365999 vol min/aver 0.322! load imb.: force 20.6% pme mesh/force 1.001 Step Time 49366000 98732.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41969e+03 2.41959e+04 1.79080e+04 1.68436e+02 3.46719e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59121e+04 -2.09505e+03 -2.59398e+05 6.17761e+02 -1.44804e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.40328e+04 -9.07710e+04 1.79178e+06 2.89215e+02 -1.01523e+02 Constr. rmsd 2.90091e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49366999 vol min/aver 0.344! load imb.: force 9.9% pme mesh/force 1.076 Step Time 49367000 98734.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39402e+03 2.43612e+04 1.77005e+04 1.47511e+02 3.40095e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60035e+04 -2.83002e+03 -2.58722e+05 6.13446e+02 -1.44930e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45798e+04 -9.03504e+04 1.79186e+06 2.92143e+02 -2.03230e+01 Constr. rmsd 2.99365e-06 DD step 49367999 vol min/aver 0.363 load imb.: force 9.6% pme mesh/force 1.058 Step Time 49368000 98736.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.74075e+03 2.45690e+04 1.78022e+04 2.04806e+02 3.42218e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59969e+04 -2.45056e+03 -2.58215e+05 5.82905e+02 -1.43346e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49129e+04 -8.84334e+04 1.79195e+06 2.93926e+02 -5.13893e+02 Constr. rmsd 3.12959e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49368999 vol min/aver 0.354! load imb.: force 8.8% pme mesh/force 1.111 Step Time 49369000 98738.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52380e+03 2.45289e+04 1.78474e+04 1.61817e+02 3.42817e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59314e+04 -2.50650e+03 -2.59031e+05 6.74938e+02 -1.44441e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52034e+04 -8.92378e+04 1.79197e+06 2.95480e+02 -2.55793e+02 Constr. rmsd 3.01363e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49369999 vol min/aver 0.332! load imb.: force 11.5% pme mesh/force 1.106 Step Time 49370000 98740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65778e+03 2.44830e+04 1.77754e+04 1.80913e+02 3.47381e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62140e+04 -2.49482e+03 -2.58339e+05 6.04139e+02 -1.43445e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57579e+04 -8.76873e+04 1.79191e+06 2.98448e+02 2.36786e+02 Constr. rmsd 3.03917e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49370999 vol min/aver 0.312! load imb.: force 10.7% pme mesh/force 1.081 Step Time 49371000 98742.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56670e+03 2.44615e+04 1.79709e+04 1.82826e+02 3.35944e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59385e+04 -2.68252e+03 -2.58659e+05 6.57606e+02 -1.44204e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54106e+04 -8.87932e+04 1.79200e+06 2.96590e+02 -1.26657e+02 Constr. rmsd 3.03395e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49371999 vol min/aver 0.295! load imb.: force 11.5% pme mesh/force 1.096 Step Time 49372000 98744.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44708e+03 2.44315e+04 1.80320e+04 1.76525e+02 3.40154e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57130e+04 -2.33459e+03 -2.58688e+05 5.84007e+02 -1.44237e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47702e+04 -8.94668e+04 1.79210e+06 2.93162e+02 2.58674e+01 Constr. rmsd 2.93400e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49372999 vol min/aver 0.311! load imb.: force 16.2% pme mesh/force 1.057 Step Time 49373000 98746.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54177e+03 2.43457e+04 1.76329e+04 1.78069e+02 3.33197e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58947e+04 -1.74573e+03 -2.59785e+05 5.86330e+02 -1.45019e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51231e+04 -8.98962e+04 1.79208e+06 2.95051e+02 -1.64940e+02 Constr. rmsd 2.94821e-06 DD step 49373999 vol min/aver 0.309 load imb.: force 10.5% pme mesh/force 1.119 Step Time 49374000 98748.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55240e+03 2.46145e+04 1.79413e+04 1.46652e+02 3.39845e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61191e+04 -2.17175e+03 -2.58906e+05 6.25706e+02 -1.43679e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52336e+04 -8.84455e+04 1.79207e+06 2.95642e+02 -8.06464e+01 Constr. rmsd 3.08456e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49374999 vol min/aver 0.317! load imb.: force 8.4% pme mesh/force 1.112 Step Time 49375000 98750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46461e+03 2.46746e+04 1.79528e+04 1.72416e+02 3.47648e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59024e+04 -2.26988e+03 -2.58968e+05 5.98533e+02 -1.43997e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58793e+04 -8.81172e+04 1.79202e+06 2.99098e+02 -2.07819e+02 Constr. rmsd 3.00967e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49375999 vol min/aver 0.323! load imb.: force 12.6% pme mesh/force 1.109 Step Time 49376000 98752.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60210e+03 2.39197e+04 1.80085e+04 2.36178e+02 3.52325e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62566e+04 -2.29045e+03 -2.58881e+05 6.14971e+02 -1.44010e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54731e+04 -8.85372e+04 1.79226e+06 2.96924e+02 3.48947e+01 Constr. rmsd 2.99884e-06 DD step 49376999 vol min/aver 0.331 load imb.: force 11.5% pme mesh/force 1.106 Step Time 49377000 98754.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53919e+03 2.43787e+04 1.80539e+04 1.34834e+02 3.43483e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60485e+04 -2.58291e+03 -2.59321e+05 6.23284e+02 -1.44690e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49072e+04 -8.97830e+04 1.79248e+06 2.93895e+02 1.00754e+02 Constr. rmsd 2.93471e-06 DD step 49377999 vol min/aver 0.318 load imb.: force 9.8% pme mesh/force 1.087 Step Time 49378000 98756.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51333e+03 2.41833e+04 1.78080e+04 1.80226e+02 3.53202e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57739e+04 -1.97056e+03 -2.59207e+05 6.42648e+02 -1.44544e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52531e+04 -8.92908e+04 1.79238e+06 2.95746e+02 4.15137e+02 Constr. rmsd 3.01371e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 49378999 vol min/aver 0.300! load imb.: force 11.2% pme mesh/force 1.043 Step Time 49379000 98758.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35863e+03 2.44460e+04 1.77129e+04 1.86376e+02 3.43531e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57130e+04 -1.84382e+03 -2.59531e+05 6.40439e+02 -1.44882e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46954e+04 -9.01870e+04 1.79241e+06 2.92761e+02 -1.10381e+02 Constr. rmsd 3.00790e-06 DD step 49379999 vol min/aver 0.317 load imb.: force 13.1% pme mesh/force 1.055 Step Time 49380000 98760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31996e+03 2.44923e+04 1.77971e+04 1.94677e+02 3.38658e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59560e+04 -2.87616e+03 -2.58965e+05 6.08275e+02 -1.45086e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51387e+04 -8.99476e+04 1.79254e+06 2.95134e+02 1.02040e+02 Constr. rmsd 2.90143e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 49380999 vol min/aver 0.321! load imb.: force 9.2% pme mesh/force 1.122 Step Time 49381000 98762.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34306e+03 2.41783e+04 1.77681e+04 1.79039e+02 3.46595e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58984e+04 -3.26872e+03 -2.58146e+05 6.07425e+02 -1.44974e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54008e+04 -8.95736e+04 1.79258e+06 2.96537e+02 -2.29537e+01 Constr. rmsd 3.00851e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49381999 vol min/aver 0.306! load imb.: force 9.6% pme mesh/force 1.075 Step Time 49382000 98764.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50228e+03 2.41009e+04 1.78786e+04 1.75331e+02 3.32960e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60386e+04 -2.69242e+03 -2.59316e+05 6.12950e+02 -1.45370e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50801e+04 -9.02902e+04 1.79265e+06 2.94821e+02 -4.41643e+02 Constr. rmsd 2.94699e-06 DD step 49382999 vol min/aver 0.310 load imb.: force 11.1% pme mesh/force 1.095 Step Time 49383000 98766.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55064e+03 2.43880e+04 1.78366e+04 1.85506e+02 3.51752e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61270e+04 -3.01787e+03 -2.58148e+05 6.03492e+02 -1.43957e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53047e+04 -8.86519e+04 1.79267e+06 2.96023e+02 8.83132e+01 Constr. rmsd 2.92717e-06 DD step 49383999 vol min/aver 0.289 load imb.: force 10.0% pme mesh/force 1.107 Step Time 49384000 98768.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53229e+03 2.45085e+04 1.77797e+04 1.85470e+02 3.36710e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59189e+04 -2.74236e+03 -2.57820e+05 6.22399e+02 -1.43648e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64411e+04 -8.72073e+04 1.79280e+06 3.02105e+02 1.54493e+02 Constr. rmsd 3.06155e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 49384999 vol min/aver 0.282! load imb.: force 13.9% pme mesh/force 1.086 Step Time 49385000 98770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41271e+03 2.48620e+04 1.79023e+04 1.77409e+02 3.48444e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59030e+04 -2.70457e+03 -2.57912e+05 5.98319e+02 -1.43276e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52268e+04 -8.80493e+04 1.79269e+06 2.95606e+02 -1.45853e+00 Constr. rmsd 3.05451e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 49385999 vol min/aver 0.275! load imb.: force 12.7% pme mesh/force 1.040 Step Time 49386000 98772.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67856e+03 2.44560e+04 1.79720e+04 1.75037e+02 3.35352e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60862e+04 -2.62101e+03 -2.58377e+05 6.04327e+02 -1.43672e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56165e+04 -8.80557e+04 1.79276e+06 2.97692e+02 -9.96649e+01 Constr. rmsd 2.97989e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 49386999 vol min/aver 0.292! load imb.: force 11.7% pme mesh/force 1.098 Step Time 49387000 98774.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42677e+03 2.46189e+04 1.78068e+04 1.80916e+02 3.40734e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61310e+04 -2.77234e+03 -2.58446e+05 6.03080e+02 -1.44043e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50217e+04 -8.90217e+04 1.79274e+06 2.94508e+02 -2.04840e+01 Constr. rmsd 3.01129e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 49387999 vol min/aver 0.278! load imb.: force 11.8% pme mesh/force 1.104 Step Time 49388000 98776.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45768e+03 2.41221e+04 1.78983e+04 1.92601e+02 3.45112e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61433e+04 -2.58685e+03 -2.58945e+05 6.23528e+02 -1.44643e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53025e+04 -8.93409e+04 1.79279e+06 2.96011e+02 3.56650e+02 Constr. rmsd 2.85526e-06 DD step 49388999 vol min/aver 0.274 load imb.: force 13.8% pme mesh/force 1.057 Step Time 49389000 98778.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67645e+03 2.42514e+04 1.79061e+04 1.82509e+02 3.48789e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61981e+04 -2.52295e+03 -2.59320e+05 6.38209e+02 -1.44502e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56587e+04 -8.88438e+04 1.79291e+06 2.97917e+02 -3.31963e+02 Constr. rmsd 2.95304e-06 DD step 49389999 vol min/aver 0.258 load imb.: force 12.1% pme mesh/force 1.094 Step Time 49390000 98780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61422e+03 2.44870e+04 1.78409e+04 1.98956e+02 3.43137e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60512e+04 -2.62499e+03 -2.58582e+05 6.61122e+02 -1.43922e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47812e+04 -8.91410e+04 1.79282e+06 2.93221e+02 5.81509e+01 Constr. rmsd 2.95807e-06 DD step 49390999 vol min/aver 0.286 load imb.: force 10.7% pme mesh/force 1.122 Step Time 49391000 98782.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44150e+03 2.45574e+04 1.79541e+04 1.78003e+02 3.48048e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61542e+04 -2.04296e+03 -2.59065e+05 6.23094e+02 -1.43719e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63877e+04 -8.73318e+04 1.79285e+06 3.01819e+02 2.66269e+02 Constr. rmsd 3.04679e-06 DD step 49391999 vol min/aver 0.280 load imb.: force 9.8% pme mesh/force 1.087 Step Time 49392000 98784.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53588e+03 2.44755e+04 1.79806e+04 2.03703e+02 3.33405e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59059e+04 -2.69269e+03 -2.58354e+05 6.24512e+02 -1.43987e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54534e+04 -8.85336e+04 1.79284e+06 2.96819e+02 -5.05673e+02 Constr. rmsd 3.10180e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49392999 vol min/aver 0.276! load imb.: force 12.3% pme mesh/force 1.064 Step Time 49393000 98786.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57186e+03 2.40769e+04 1.78475e+04 1.44632e+02 3.58551e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61725e+04 -2.26594e+03 -2.58647e+05 6.57606e+02 -1.43857e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52078e+04 -8.86489e+04 1.79300e+06 2.95504e+02 3.76418e+01 Constr. rmsd 2.97565e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 49393999 vol min/aver 0.293! load imb.: force 12.0% pme mesh/force 1.073 Step Time 49394000 98788.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49150e+03 2.41980e+04 1.77400e+04 1.54106e+02 3.39818e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59437e+04 -2.95109e+03 -2.57959e+05 6.31623e+02 -1.44353e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56104e+04 -8.87425e+04 1.79314e+06 2.97659e+02 -4.00596e+02 Constr. rmsd 2.90878e-06 DD step 49394999 vol min/aver 0.288 load imb.: force 10.5% pme mesh/force 1.091 Step Time 49395000 98790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44185e+03 2.45174e+04 1.78507e+04 1.98941e+02 3.39627e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57544e+04 -2.66808e+03 -2.58836e+05 6.15841e+02 -1.44729e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58308e+04 -8.88984e+04 1.79313e+06 2.98838e+02 -1.49314e+01 Constr. rmsd 3.02544e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 49395999 vol min/aver 0.282! load imb.: force 8.8% pme mesh/force 1.086 Step Time 49396000 98792.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45482e+03 2.43176e+04 1.76530e+04 1.84148e+02 3.37121e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58801e+04 -2.74905e+03 -2.59281e+05 6.22050e+02 -1.45547e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50203e+04 -9.05267e+04 1.79325e+06 2.94500e+02 1.53528e+02 Constr. rmsd 2.88522e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 49396999 vol min/aver 0.285! load imb.: force 11.0% pme mesh/force 1.052 Step Time 49397000 98794.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47058e+03 2.44284e+04 1.78979e+04 2.09227e+02 3.46676e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58852e+04 -2.69868e+03 -2.58649e+05 6.25625e+02 -1.44364e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53164e+04 -8.90473e+04 1.79316e+06 2.96085e+02 -1.70375e+02 Constr. rmsd 2.86529e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 49397999 vol min/aver 0.292! load imb.: force 11.5% pme mesh/force 1.067 Step Time 49398000 98796.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60995e+03 2.46210e+04 1.76360e+04 1.93774e+02 3.29643e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61228e+04 -2.26436e+03 -2.58899e+05 6.19512e+02 -1.44064e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54480e+04 -8.86162e+04 1.79311e+06 2.96790e+02 -5.37458e+02 Constr. rmsd 2.96527e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 49398999 vol min/aver 0.297! load imb.: force 11.7% pme mesh/force 1.099 Step Time 49399000 98798.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52455e+03 2.46215e+04 1.76821e+04 1.86782e+02 3.45192e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60522e+04 -2.92524e+03 -2.57796e+05 5.71054e+02 -1.43632e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58810e+04 -8.77505e+04 1.79308e+06 2.99107e+02 -1.04417e+02 Constr. rmsd 3.02251e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49399999 vol min/aver 0.318! load imb.: force 12.0% pme mesh/force 1.103 Step Time 49400000 98800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60606e+03 2.49002e+04 1.78721e+04 1.63731e+02 3.39235e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57845e+04 -2.64822e+03 -2.57238e+05 6.10665e+02 -1.42556e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59837e+04 -8.65726e+04 1.79323e+06 2.99657e+02 -8.24469e+01 Constr. rmsd 3.07698e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49400999 vol min/aver 0.323! load imb.: force 9.7% pme mesh/force 1.107 Step Time 49401000 98802.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67504e+03 2.45324e+04 1.76865e+04 1.31881e+02 3.33885e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60522e+04 -2.03505e+03 -2.58773e+05 6.23485e+02 -1.43767e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55950e+04 -8.81721e+04 1.79323e+06 2.97577e+02 1.99090e+02 Constr. rmsd 3.03562e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 49401999 vol min/aver 0.308! load imb.: force 11.5% pme mesh/force 1.053 Step Time 49402000 98804.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40609e+03 2.46760e+04 1.77523e+04 1.67458e+02 3.39306e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58860e+04 -2.11721e+03 -2.58941e+05 6.06457e+02 -1.44171e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53420e+04 -8.88290e+04 1.79330e+06 2.96222e+02 1.24546e+02 Constr. rmsd 3.02585e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49402999 vol min/aver 0.302! load imb.: force 10.5% pme mesh/force 1.090 Step Time 49403000 98806.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40875e+03 2.42140e+04 1.78374e+04 1.92796e+02 3.42585e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60204e+04 -2.55615e+03 -2.58834e+05 6.11345e+02 -1.44679e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60358e+04 -8.86432e+04 1.79340e+06 2.99936e+02 2.05590e+02 Constr. rmsd 2.91151e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49403999 vol min/aver 0.289! load imb.: force 8.4% pme mesh/force 1.102 Step Time 49404000 98808.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53134e+03 2.43184e+04 1.78975e+04 1.58194e+02 3.37888e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59182e+04 -2.85627e+03 -2.58214e+05 6.22995e+02 -1.44245e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52359e+04 -8.90088e+04 1.79339e+06 2.95654e+02 1.48316e+00 Constr. rmsd 2.85188e-06 DD step 49404999 vol min/aver 0.314 load imb.: force 9.8% pme mesh/force 1.087 Step Time 49405000 98810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38002e+03 2.43255e+04 1.78041e+04 2.02197e+02 3.38437e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61777e+04 -2.62740e+03 -2.58831e+05 6.34424e+02 -1.44550e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48442e+04 -8.97060e+04 1.79346e+06 2.93558e+02 -7.74864e+01 Constr. rmsd 2.93519e-06 DD step 49405999 vol min/aver 0.298 load imb.: force 9.8% pme mesh/force 1.102 Step Time 49406000 98812.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57362e+03 2.45314e+04 1.79754e+04 1.70076e+02 3.43064e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59689e+04 -2.42982e+03 -2.58762e+05 6.05965e+02 -1.43936e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52268e+04 -8.87094e+04 1.79345e+06 2.95605e+02 -8.27535e+01 Constr. rmsd 3.05119e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 49406999 vol min/aver 0.296! load imb.: force 9.9% pme mesh/force 1.084 Step Time 49407000 98814.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61655e+03 2.40698e+04 1.77812e+04 1.63796e+02 3.45333e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61020e+04 -2.62685e+03 -2.58822e+05 6.11713e+02 -1.44650e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44775e+04 -9.01729e+04 1.79356e+06 2.91595e+02 -1.20615e+02 Constr. rmsd 2.90112e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 49407999 vol min/aver 0.302! load imb.: force 9.6% pme mesh/force 1.095 Step Time 49408000 98816.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50685e+03 2.41118e+04 1.78186e+04 1.75717e+02 3.46466e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60801e+04 -2.89211e+03 -2.58762e+05 6.60132e+02 -1.44836e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49706e+04 -8.98655e+04 1.79366e+06 2.94234e+02 3.69006e+02 Constr. rmsd 2.97731e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49408999 vol min/aver 0.315! load imb.: force 10.7% pme mesh/force 1.111 Step Time 49409000 98818.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59181e+03 2.43042e+04 1.79589e+04 1.84126e+02 3.37465e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61008e+04 -2.76308e+03 -2.58911e+05 5.90830e+02 -1.44568e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56337e+04 -8.89346e+04 1.79367e+06 2.97783e+02 -4.22948e+01 Constr. rmsd 3.04526e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 49409999 vol min/aver 0.288! load imb.: force 10.5% pme mesh/force 1.059 Step Time 49410000 98820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54834e+03 2.40559e+04 1.77120e+04 2.11006e+02 3.52633e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63163e+04 -2.37824e+03 -2.59075e+05 6.33525e+02 -1.44450e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56544e+04 -8.87952e+04 1.79371e+06 2.97895e+02 -2.34466e+02 Constr. rmsd 2.96554e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 49410999 vol min/aver 0.315! load imb.: force 10.6% pme mesh/force 1.091 Step Time 49411000 98822.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45284e+03 2.41439e+04 1.78026e+04 1.64057e+02 3.55757e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61230e+04 -1.96433e+03 -2.59589e+05 5.72246e+02 -1.44737e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51992e+04 -8.95376e+04 1.79374e+06 2.95458e+02 5.06464e+02 Constr. rmsd 2.93842e-06 DD step 49411999 vol min/aver 0.319 load imb.: force 11.2% pme mesh/force 1.101 Step Time 49412000 98824.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43145e+03 2.42726e+04 1.79131e+04 2.12515e+02 3.37358e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56780e+04 -2.34968e+03 -2.58632e+05 6.20805e+02 -1.44480e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55415e+04 -8.89386e+04 1.79382e+06 2.97290e+02 1.52006e+02 Constr. rmsd 2.98198e-06 DD step 49412999 vol min/aver 0.325 load imb.: force 10.1% pme mesh/force 1.075 Step Time 49413000 98826.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49133e+03 2.45126e+04 1.79413e+04 1.74605e+02 3.55309e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59417e+04 -2.65064e+03 -2.58741e+05 5.88497e+02 -1.44188e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58117e+04 -8.83764e+04 1.79394e+06 2.98737e+02 5.15972e+02 Constr. rmsd 2.95649e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 49413999 vol min/aver 0.325! load imb.: force 11.5% pme mesh/force 1.084 Step Time 49414000 98828.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57920e+03 2.43001e+04 1.78987e+04 1.68535e+02 3.39819e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60224e+04 -2.13840e+03 -2.59780e+05 6.04838e+02 -1.44947e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47395e+04 -9.02071e+04 1.79403e+06 2.92997e+02 2.94316e+02 Constr. rmsd 2.89650e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49414999 vol min/aver 0.322! load imb.: force 11.1% pme mesh/force 1.060 Step Time 49415000 98830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28671e+03 2.42241e+04 1.80550e+04 2.03050e+02 3.51899e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59346e+04 -2.59288e+03 -2.59160e+05 6.44974e+02 -1.44886e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49566e+04 -8.99292e+04 1.79395e+06 2.94159e+02 5.93073e+01 Constr. rmsd 3.03937e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49415999 vol min/aver 0.335! load imb.: force 7.9% pme mesh/force 1.112 Step Time 49416000 98832.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32033e+03 2.43091e+04 1.78440e+04 1.94075e+02 3.50485e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59562e+04 -1.88827e+03 -2.59148e+05 6.12691e+02 -1.44295e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51992e+04 -8.90961e+04 1.79381e+06 2.95458e+02 4.95194e+02 Constr. rmsd 2.85142e-06 DD step 49416999 vol min/aver 0.337 load imb.: force 9.9% pme mesh/force 1.102 Step Time 49417000 98834.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51284e+03 2.42840e+04 1.79031e+04 2.35806e+02 3.43952e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59454e+04 -2.36332e+03 -2.58688e+05 6.27260e+02 -1.44104e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52855e+04 -8.88180e+04 1.79379e+06 2.95920e+02 1.89471e+01 Constr. rmsd 2.87397e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49417999 vol min/aver 0.362! load imb.: force 13.0% pme mesh/force 1.112 Step Time 49418000 98836.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31422e+03 2.45214e+04 1.78874e+04 2.04179e+02 3.43308e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61490e+04 -1.92846e+03 -2.59335e+05 6.17019e+02 -1.44137e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47645e+04 -8.93725e+04 1.79381e+06 2.93131e+02 3.05633e+02 Constr. rmsd 2.98166e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 49418999 vol min/aver 0.359! load imb.: force 11.5% pme mesh/force 1.069 Step Time 49419000 98838.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70750e+03 2.43745e+04 1.77842e+04 1.95345e+02 3.53447e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58235e+04 -3.01739e+03 -2.57706e+05 6.49732e+02 -1.43654e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49605e+04 -8.86936e+04 1.79377e+06 2.94180e+02 -6.63345e+02 Constr. rmsd 3.00512e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49419999 vol min/aver 0.377! load imb.: force 25.8% pme mesh/force 1.006 Step Time 49420000 98840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45212e+03 2.42753e+04 1.78228e+04 1.57814e+02 3.39938e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58589e+04 -2.47770e+03 -2.59139e+05 6.46973e+02 -1.45003e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50645e+04 -8.99383e+04 1.79374e+06 2.94737e+02 -7.40958e+01 Constr. rmsd 2.98565e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 49420999 vol min/aver 0.382! load imb.: force 10.5% pme mesh/force 1.112 Step Time 49421000 98842.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27625e+03 2.38403e+04 1.81269e+04 1.97362e+02 3.62108e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61505e+04 -1.89893e+03 -2.59648e+05 5.87563e+02 -1.44747e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57971e+04 -8.89495e+04 1.79389e+06 2.98658e+02 4.22746e+02 Constr. rmsd 3.05273e-06 DD step 49421999 vol min/aver 0.361 load imb.: force 11.2% pme mesh/force 1.078 Step Time 49422000 98844.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28702e+03 2.38810e+04 1.78218e+04 2.01733e+02 3.45690e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59833e+04 -1.88553e+03 -2.59874e+05 6.24661e+02 -1.45503e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60059e+04 -8.94972e+04 1.79393e+06 2.99776e+02 5.42610e+01 Constr. rmsd 3.02553e-06 DD step 49422999 vol min/aver 0.351 load imb.: force 10.3% pme mesh/force 1.090 Step Time 49423000 98846.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36489e+03 2.43336e+04 1.79610e+04 1.68515e+02 3.45871e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57190e+04 -2.37365e+03 -2.58961e+05 6.29459e+02 -1.44699e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47911e+04 -8.99079e+04 1.79409e+06 2.93274e+02 -2.37773e+02 Constr. rmsd 2.95861e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49423999 vol min/aver 0.330! load imb.: force 10.3% pme mesh/force 1.073 Step Time 49424000 98848.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38611e+03 2.46023e+04 1.78395e+04 2.19010e+02 3.55687e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60381e+04 -2.43668e+03 -2.59111e+05 6.18964e+02 -1.44287e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49957e+04 -8.92914e+04 1.79429e+06 2.94369e+02 2.36000e+02 Constr. rmsd 2.96233e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49424999 vol min/aver 0.318! load imb.: force 10.1% pme mesh/force 1.068 Step Time 49425000 98850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35477e+03 2.45550e+04 1.79402e+04 2.07674e+02 3.42578e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58866e+04 -2.84269e+03 -2.58751e+05 6.17938e+02 -1.44605e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61131e+04 -8.84924e+04 1.79425e+06 3.00349e+02 5.40436e+02 Constr. rmsd 3.07796e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49425999 vol min/aver 0.318! load imb.: force 9.1% pme mesh/force 1.102 Step Time 49426000 98852.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42965e+03 2.44501e+04 1.79528e+04 1.72989e+02 3.56546e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61675e+04 -2.50548e+03 -2.58766e+05 6.38925e+02 -1.43894e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59067e+04 -8.79875e+04 1.79425e+06 2.99245e+02 5.78970e+02 Constr. rmsd 3.20470e-06 DD step 49426999 vol min/aver 0.342 load imb.: force 11.3% pme mesh/force 1.069 Step Time 49427000 98854.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38862e+03 2.44219e+04 1.79641e+04 1.66360e+02 3.45462e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60304e+04 -2.26008e+03 -2.58582e+05 6.45664e+02 -1.43770e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52672e+04 -8.85031e+04 1.79424e+06 2.95822e+02 5.77079e+02 Constr. rmsd 3.09702e-06 DD step 49427999 vol min/aver 0.314 load imb.: force 12.0% pme mesh/force 1.088 Step Time 49428000 98856.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63128e+03 2.42758e+04 1.78638e+04 1.59475e+02 3.41105e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58792e+04 -1.73762e+03 -2.59806e+05 6.32446e+02 -1.44690e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46024e+04 -9.00876e+04 1.79423e+06 2.92264e+02 1.60053e+02 Constr. rmsd 2.92417e-06 DD step 49428999 vol min/aver 0.300 load imb.: force 13.8% pme mesh/force 1.086 Step Time 49429000 98858.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53281e+03 2.47895e+04 1.79494e+04 1.56819e+02 3.31761e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57751e+04 -3.20185e+03 -2.58119e+05 6.34593e+02 -1.44165e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49124e+04 -8.92528e+04 1.79428e+06 2.93922e+02 -7.59030e+02 Constr. rmsd 3.01206e-06 DD step 49429999 vol min/aver 0.306 load imb.: force 8.2% pme mesh/force 1.091 Step Time 49430000 98860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40599e+03 2.41784e+04 1.81046e+04 2.10562e+02 3.44171e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58519e+04 -3.14721e+03 -2.58068e+05 6.47229e+02 -1.44375e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53236e+04 -8.90511e+04 1.79429e+06 2.96123e+02 -2.01094e+01 Constr. rmsd 3.11941e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 49430999 vol min/aver 0.307! load imb.: force 12.4% pme mesh/force 1.082 Step Time 49431000 98862.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42567e+03 2.45923e+04 1.81111e+04 1.69432e+02 3.37687e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57631e+04 -2.99618e+03 -2.58189e+05 6.07238e+02 -1.44140e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54634e+04 -8.86764e+04 1.79450e+06 2.96872e+02 -4.46017e+02 Constr. rmsd 3.00905e-06 DD step 49431999 vol min/aver 0.305 load imb.: force 10.3% pme mesh/force 1.136 Step Time 49432000 98864.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52602e+03 2.45378e+04 1.80680e+04 2.19071e+02 3.52559e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59496e+04 -1.95119e+03 -2.58985e+05 6.34973e+02 -1.43475e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51242e+04 -8.83512e+04 1.79445e+06 2.95056e+02 2.25623e+02 Constr. rmsd 3.07924e-06 DD step 49432999 vol min/aver 0.312 load imb.: force 10.8% pme mesh/force 1.042 Step Time 49433000 98866.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47066e+03 2.44302e+04 1.79291e+04 1.84254e+02 3.43933e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61110e+04 -1.82792e+03 -2.59828e+05 6.51870e+02 -1.44439e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54023e+04 -8.90370e+04 1.79444e+06 2.96545e+02 -2.53110e+02 Constr. rmsd 3.03964e-06 DD step 49433999 vol min/aver 0.325 load imb.: force 9.1% pme mesh/force 1.084 Step Time 49434000 98868.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47897e+03 2.43345e+04 1.78006e+04 2.01420e+02 3.40577e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61148e+04 -1.90617e+03 -2.59701e+05 6.41177e+02 -1.44630e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56846e+04 -8.89458e+04 1.79451e+06 2.98056e+02 -8.45651e+01 Constr. rmsd 2.92537e-06 DD step 49434999 vol min/aver 0.310 load imb.: force 12.8% pme mesh/force 1.074 Step Time 49435000 98870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48404e+03 2.41428e+04 1.79304e+04 1.85666e+02 3.52858e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61592e+04 -3.38291e+03 -2.57207e+05 6.40076e+02 -1.43519e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47256e+04 -8.87931e+04 1.79443e+06 2.92923e+02 -1.13240e+02 Constr. rmsd 3.11652e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49435999 vol min/aver 0.320! load imb.: force 9.4% pme mesh/force 1.061 Step Time 49436000 98872.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50295e+03 2.40054e+04 1.80329e+04 1.79999e+02 3.49199e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60586e+04 -2.52201e+03 -2.58918e+05 6.24252e+02 -1.44544e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48867e+04 -8.96577e+04 1.79463e+06 2.93785e+02 -2.02474e+02 Constr. rmsd 3.00776e-06 DD step 49436999 vol min/aver 0.325 load imb.: force 9.1% pme mesh/force 1.099 Step Time 49437000 98874.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51121e+03 2.41486e+04 1.78011e+04 1.74259e+02 3.48634e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60448e+04 -2.13066e+03 -2.59514e+05 6.30392e+02 -1.44848e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51545e+04 -8.96940e+04 1.79469e+06 2.95218e+02 3.15906e+02 Constr. rmsd 3.03294e-06 DD step 49437999 vol min/aver 0.322 load imb.: force 14.6% pme mesh/force 1.043 Step Time 49438000 98876.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63486e+03 2.42792e+04 1.78133e+04 1.93369e+02 3.39171e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60183e+04 -2.20104e+03 -2.59494e+05 5.93747e+02 -1.44771e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53410e+04 -8.94297e+04 1.79486e+06 2.96217e+02 -3.51607e+02 Constr. rmsd 2.95056e-06 DD step 49438999 vol min/aver 0.336 load imb.: force 19.4% pme mesh/force 1.008 Step Time 49439000 98878.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56213e+03 2.45217e+04 1.78967e+04 1.62574e+02 3.42761e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57535e+04 -3.11759e+03 -2.58619e+05 6.51463e+02 -1.44761e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57865e+04 -8.89742e+04 1.79494e+06 2.98602e+02 4.29432e+01 Constr. rmsd 2.91510e-06 DD step 49439999 vol min/aver 0.282 load imb.: force 11.0% pme mesh/force 1.127 Step Time 49440000 98880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34693e+03 2.42321e+04 1.77825e+04 2.21059e+02 3.39585e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59490e+04 -2.20451e+03 -2.59543e+05 5.97653e+02 -1.45223e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56304e+04 -8.95924e+04 1.79493e+06 2.97766e+02 -9.31817e+01 Constr. rmsd 3.01155e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49440999 vol min/aver 0.268! load imb.: force 13.6% pme mesh/force 1.077 Step Time 49441000 98882.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46371e+03 2.43839e+04 1.78949e+04 1.93007e+02 3.43359e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58422e+04 -2.66939e+03 -2.58714e+05 6.54588e+02 -1.44517e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49602e+04 -8.95571e+04 1.79487e+06 2.94179e+02 3.65192e+00 Constr. rmsd 2.91504e-06 DD step 49441999 vol min/aver 0.289 load imb.: force 8.8% pme mesh/force 1.114 Step Time 49442000 98884.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51519e+03 2.42472e+04 1.79164e+04 1.81191e+02 3.49710e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58516e+04 -2.37256e+03 -2.59259e+05 6.11844e+02 -1.44811e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51935e+04 -8.96172e+04 1.79478e+06 2.95427e+02 -3.81577e+02 Constr. rmsd 2.93789e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49442999 vol min/aver 0.282! load imb.: force 12.2% pme mesh/force 1.104 Step Time 49443000 98886.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62367e+03 2.42563e+04 1.79313e+04 1.85044e+02 3.40526e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57580e+04 -2.96019e+03 -2.58103e+05 6.32307e+02 -1.44272e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49193e+04 -8.93523e+04 1.79463e+06 2.93960e+02 -9.65900e+02 Constr. rmsd 3.00483e-06 DD step 49443999 vol min/aver 0.286 load imb.: force 9.4% pme mesh/force 1.127 Step Time 49444000 98888.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57837e+03 2.41602e+04 1.78997e+04 1.83218e+02 3.41439e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59767e+04 -2.11161e+03 -2.59072e+05 6.47919e+02 -1.44323e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52264e+04 -8.90965e+04 1.79481e+06 2.95603e+02 1.12976e+02 Constr. rmsd 2.92893e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49444999 vol min/aver 0.299! load imb.: force 11.6% pme mesh/force 1.082 Step Time 49445000 98890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46189e+03 2.43303e+04 1.79558e+04 1.67671e+02 3.44625e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61015e+04 -2.36547e+03 -2.59317e+05 6.21416e+02 -1.44598e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49722e+04 -8.96253e+04 1.79500e+06 2.94243e+02 1.51684e+02 Constr. rmsd 2.99731e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49445999 vol min/aver 0.284! load imb.: force 11.2% pme mesh/force 1.121 Step Time 49446000 98892.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43961e+03 2.43722e+04 1.78598e+04 2.00337e+02 3.36740e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59655e+04 -2.21448e+03 -2.59615e+05 6.47635e+02 -1.44977e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51762e+04 -8.98008e+04 1.79502e+06 2.95335e+02 -1.33836e+02 Constr. rmsd 2.99400e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49446999 vol min/aver 0.271! load imb.: force 10.4% pme mesh/force 1.103 Step Time 49447000 98894.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37449e+03 2.42865e+04 1.78252e+04 1.99998e+02 3.44499e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60319e+04 -1.97209e+03 -2.59442e+05 6.18081e+02 -1.44633e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52565e+04 -8.93763e+04 1.79496e+06 2.95765e+02 -2.56992e+02 Constr. rmsd 3.03673e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49447999 vol min/aver 0.266! load imb.: force 9.4% pme mesh/force 1.062 Step Time 49448000 98896.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34600e+03 2.44792e+04 1.78911e+04 1.63608e+02 3.42219e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60052e+04 -2.95023e+03 -2.58354e+05 6.59297e+02 -1.44337e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57341e+04 -8.86032e+04 1.79513e+06 2.98321e+02 3.01776e+02 Constr. rmsd 3.01680e-06 DD step 49448999 vol min/aver 0.282 load imb.: force 11.8% pme mesh/force 1.115 Step Time 49449000 98898.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29377e+03 2.43898e+04 1.79627e+04 1.93699e+02 3.44541e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57911e+04 -2.68420e+03 -2.58580e+05 6.02259e+02 -1.44585e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51544e+04 -8.94307e+04 1.79510e+06 2.95218e+02 1.65070e+02 Constr. rmsd 3.03678e-06 DD step 49449999 vol min/aver 0.274 load imb.: force 14.1% pme mesh/force 1.059 Step Time 49450000 98900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61865e+03 2.47092e+04 1.81219e+04 2.14141e+02 3.45436e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58886e+04 -2.46195e+03 -2.58907e+05 6.18362e+02 -1.43744e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59135e+04 -8.78305e+04 1.79517e+06 2.99281e+02 -2.77392e+01 Constr. rmsd 2.98065e-06 DD step 49450999 vol min/aver 0.270 load imb.: force 11.1% pme mesh/force 1.118 Step Time 49451000 98902.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32320e+03 2.42413e+04 1.79509e+04 1.71795e+02 3.54674e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61307e+04 -2.97270e+03 -2.58796e+05 6.41976e+02 -1.44762e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55995e+04 -8.91621e+04 1.79529e+06 2.97601e+02 -2.15648e+02 Constr. rmsd 3.05222e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49451999 vol min/aver 0.272! load imb.: force 8.2% pme mesh/force 1.149 Step Time 49452000 98904.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53387e+03 2.41752e+04 1.78862e+04 2.20178e+02 3.45903e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59326e+04 -2.06795e+03 -2.59979e+05 6.45072e+02 -1.45195e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53908e+04 -8.98045e+04 1.79545e+06 2.96483e+02 1.34132e+02 Constr. rmsd 3.01295e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49452999 vol min/aver 0.277! load imb.: force 10.3% pme mesh/force 1.096 Step Time 49453000 98906.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43987e+03 2.42304e+04 1.80732e+04 1.72573e+02 3.46247e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57975e+04 -2.67781e+03 -2.59282e+05 6.04386e+02 -1.45179e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53880e+04 -8.97912e+04 1.79539e+06 2.96468e+02 2.13485e+02 Constr. rmsd 2.94931e-06 DD step 49453999 vol min/aver 0.257 load imb.: force 7.7% pme mesh/force 1.140 Step Time 49454000 98908.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67829e+03 2.37674e+04 1.78725e+04 2.01741e+02 3.46830e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58966e+04 -2.64909e+03 -2.59377e+05 6.20496e+02 -1.45520e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51770e+04 -9.03434e+04 1.79536e+06 2.95339e+02 -1.32663e+02 Constr. rmsd 3.06244e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49454999 vol min/aver 0.276! load imb.: force 10.8% pme mesh/force 1.089 Step Time 49455000 98910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36476e+03 2.45194e+04 1.80054e+04 1.81981e+02 3.47975e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57821e+04 -2.70234e+03 -2.59163e+05 6.31428e+02 -1.44900e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49138e+04 -8.99863e+04 1.79552e+06 2.93930e+02 -7.79680e+02 Constr. rmsd 2.80247e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49455999 vol min/aver 0.278! load imb.: force 11.1% pme mesh/force 1.055 Step Time 49456000 98912.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44256e+03 2.45833e+04 1.79276e+04 1.35976e+02 3.38978e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58165e+04 -3.12780e+03 -2.58094e+05 6.52961e+02 -1.44273e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51856e+04 -8.90877e+04 1.79540e+06 2.95385e+02 -3.08277e+02 Constr. rmsd 2.99365e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49456999 vol min/aver 0.330! load imb.: force 11.2% pme mesh/force 1.101 Step Time 49457000 98914.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57818e+03 2.40795e+04 1.79810e+04 1.58271e+02 3.42437e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57753e+04 -2.19500e+03 -2.58962e+05 6.17169e+02 -1.44544e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55264e+04 -8.90173e+04 1.79549e+06 2.97209e+02 1.43782e+01 Constr. rmsd 3.11189e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49457999 vol min/aver 0.340! load imb.: force 11.4% pme mesh/force 1.088 Step Time 49458000 98916.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58308e+03 2.38534e+04 1.78956e+04 2.36061e+02 3.46191e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59902e+04 -2.78019e+03 -2.58994e+05 6.35627e+02 -1.45119e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51181e+04 -9.00004e+04 1.79554e+06 2.95024e+02 1.11937e+02 Constr. rmsd 2.95528e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49458999 vol min/aver 0.329! load imb.: force 9.0% pme mesh/force 1.076 Step Time 49459000 98918.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52746e+03 2.38086e+04 1.80083e+04 1.74398e+02 3.54299e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60644e+04 -2.52646e+03 -2.59184e+05 5.96075e+02 -1.44989e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55395e+04 -8.94491e+04 1.79548e+06 2.97279e+02 2.03378e+02 Constr. rmsd 2.94979e-06 DD step 49459999 vol min/aver 0.318 load imb.: force 10.2% pme mesh/force 1.089 Step Time 49460000 98920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29931e+03 2.47271e+04 1.77765e+04 1.61809e+02 3.35287e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58029e+04 -2.15011e+03 -2.59895e+05 6.48701e+02 -1.45276e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45247e+04 -9.07515e+04 1.79557e+06 2.91847e+02 -1.98617e+02 Constr. rmsd 2.81165e-06 DD step 49460999 vol min/aver 0.308 load imb.: force 8.7% pme mesh/force 1.130 Step Time 49461000 98922.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56396e+03 2.36589e+04 1.79045e+04 1.89663e+02 3.46945e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60154e+04 -2.56167e+03 -2.59067e+05 6.07691e+02 -1.45219e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47140e+04 -9.05048e+04 1.79550e+06 2.92861e+02 -2.88155e+02 Constr. rmsd 2.90327e-06 DD step 49461999 vol min/aver 0.314 load imb.: force 12.8% pme mesh/force 1.119 Step Time 49462000 98924.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51509e+03 2.47768e+04 1.78771e+04 2.13850e+02 3.42420e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58160e+04 -1.49319e+03 -2.59885e+05 6.31328e+02 -1.44124e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54921e+04 -8.86321e+04 1.79550e+06 2.97026e+02 1.53444e+02 Constr. rmsd 3.05323e-06 DD step 49462999 vol min/aver 0.316 load imb.: force 9.9% pme mesh/force 1.113 Step Time 49463000 98926.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42664e+03 2.43212e+04 1.79883e+04 1.79971e+02 3.46172e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57945e+04 -2.56108e+03 -2.58285e+05 6.23862e+02 -1.44050e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44367e+04 -8.96136e+04 1.79563e+06 2.91377e+02 2.57127e+01 Constr. rmsd 2.88827e-06 DD step 49463999 vol min/aver 0.316 load imb.: force 9.5% pme mesh/force 1.113 Step Time 49464000 98928.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50391e+03 2.45076e+04 1.78187e+04 2.15374e+02 3.40217e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58069e+04 -2.56818e+03 -2.58919e+05 6.05564e+02 -1.44627e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56619e+04 -8.89647e+04 1.79563e+06 2.97934e+02 -9.40962e+01 Constr. rmsd 3.04780e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49464999 vol min/aver 0.296! load imb.: force 9.4% pme mesh/force 1.080 Step Time 49465000 98930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60940e+03 2.43691e+04 1.78462e+04 2.04482e+02 3.42976e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58764e+04 -2.14503e+03 -2.59058e+05 5.99148e+02 -1.44269e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54169e+04 -8.88518e+04 1.79575e+06 2.96623e+02 -7.83628e+01 Constr. rmsd 3.05260e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49465999 vol min/aver 0.300! load imb.: force 10.2% pme mesh/force 1.120 Step Time 49466000 98932.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44394e+03 2.42572e+04 1.79528e+04 1.99851e+02 3.49295e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58754e+04 -2.49179e+03 -2.58817e+05 6.14411e+02 -1.44472e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52568e+04 -8.92150e+04 1.79570e+06 2.95766e+02 -2.94303e+02 Constr. rmsd 2.90281e-06 DD step 49466999 vol min/aver 0.312 load imb.: force 10.7% pme mesh/force 1.095 Step Time 49467000 98934.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33672e+03 2.44483e+04 1.80140e+04 2.12803e+02 3.50277e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57702e+04 -2.37952e+03 -2.58184e+05 6.53819e+02 -1.43625e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61567e+04 -8.74681e+04 1.79573e+06 3.00583e+02 3.82973e+02 Constr. rmsd 3.09812e-06 DD step 49467999 vol min/aver 0.319 load imb.: force 8.5% pme mesh/force 1.112 Step Time 49468000 98936.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54369e+03 2.42063e+04 1.78926e+04 2.07211e+02 3.57145e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59831e+04 -1.88400e+03 -2.59035e+05 6.84562e+02 -1.43830e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55962e+04 -8.82338e+04 1.79576e+06 2.97583e+02 3.28687e+02 Constr. rmsd 3.01393e-06 DD step 49468999 vol min/aver 0.333 load imb.: force 9.1% pme mesh/force 1.127 Step Time 49469000 98938.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39782e+03 2.41132e+04 1.78550e+04 1.69757e+02 3.51614e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59931e+04 -2.24739e+03 -2.59257e+05 6.43196e+02 -1.44816e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60554e+04 -8.87605e+04 1.79570e+06 3.00041e+02 9.73567e+00 Constr. rmsd 2.96079e-06 DD step 49469999 vol min/aver 0.331 load imb.: force 11.6% pme mesh/force 1.124 Step Time 49470000 98940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45246e+03 2.43744e+04 1.79654e+04 2.05522e+02 3.57242e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59445e+04 -2.56088e+03 -2.58134e+05 6.22979e+02 -1.43557e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58359e+04 -8.77215e+04 1.79574e+06 2.98866e+02 2.51510e+02 Constr. rmsd 3.06965e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49470999 vol min/aver 0.332! load imb.: force 12.3% pme mesh/force 1.098 Step Time 49471000 98942.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41448e+03 2.44461e+04 1.79897e+04 1.63988e+02 3.44677e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59372e+04 -2.04146e+03 -2.59229e+05 6.35455e+02 -1.44237e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61736e+04 -8.80636e+04 1.79593e+06 3.00673e+02 5.75598e+02 Constr. rmsd 3.15783e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49471999 vol min/aver 0.351! load imb.: force 13.8% pme mesh/force 1.072 Step Time 49472000 98944.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48483e+03 2.39503e+04 1.81385e+04 1.96673e+02 3.45200e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59135e+04 -2.24389e+03 -2.58841e+05 6.16844e+02 -1.44332e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49162e+04 -8.94157e+04 1.79604e+06 2.93943e+02 2.82265e+02 Constr. rmsd 3.04259e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49472999 vol min/aver 0.340! load imb.: force 10.9% pme mesh/force 1.121 Step Time 49473000 98946.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53721e+03 2.41996e+04 1.79811e+04 1.86348e+02 3.38419e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59333e+04 -2.05272e+03 -2.59004e+05 6.21814e+02 -1.44213e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53815e+04 -8.88318e+04 1.79598e+06 2.96433e+02 5.35587e+01 Constr. rmsd 3.04691e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49473999 vol min/aver 0.289! load imb.: force 19.4% pme mesh/force 1.047 Step Time 49474000 98948.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37438e+03 2.41674e+04 1.81099e+04 1.59248e+02 3.48232e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60484e+04 -2.23241e+03 -2.59094e+05 6.18927e+02 -1.44365e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62434e+04 -8.81221e+04 1.79601e+06 3.01047e+02 -1.14089e+01 Constr. rmsd 3.11854e-06 DD step 49474999 vol min/aver 0.303 load imb.: force 10.3% pme mesh/force 1.093 Step Time 49475000 98950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56903e+03 2.41083e+04 1.81118e+04 1.92783e+02 3.47638e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61186e+04 -2.08930e+03 -2.58875e+05 6.27713e+02 -1.43760e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55333e+04 -8.82268e+04 1.79595e+06 2.97246e+02 -7.50989e+01 Constr. rmsd 3.07956e-06 DD step 49475999 vol min/aver 0.331 load imb.: force 11.3% pme mesh/force 1.087 Step Time 49476000 98952.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43696e+03 2.44335e+04 1.79209e+04 1.78208e+02 3.37777e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59779e+04 -2.53087e+03 -2.58852e+05 6.05399e+02 -1.44452e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50348e+04 -8.94172e+04 1.79590e+06 2.94578e+02 9.45948e+01 Constr. rmsd 2.97358e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49476999 vol min/aver 0.312! load imb.: force 11.0% pme mesh/force 1.135 Step Time 49477000 98954.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56844e+03 2.44525e+04 1.79687e+04 2.11429e+02 3.43729e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57355e+04 -2.57446e+03 -2.58998e+05 6.02879e+02 -1.44596e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51161e+04 -8.94800e+04 1.79601e+06 2.95013e+02 -1.51397e+02 Constr. rmsd 2.87741e-06 DD step 49477999 vol min/aver 0.307 load imb.: force 9.2% pme mesh/force 1.128 Step Time 49478000 98956.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60640e+03 2.42511e+04 1.78836e+04 1.67365e+02 3.50783e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58001e+04 -1.81797e+03 -2.59329e+05 5.84753e+02 -1.44346e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44760e+04 -8.98698e+04 1.79599e+06 2.91587e+02 -1.36912e+02 Constr. rmsd 2.92818e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49478999 vol min/aver 0.314! load imb.: force 8.7% pme mesh/force 1.094 Step Time 49479000 98958.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42940e+03 2.43085e+04 1.78363e+04 1.74915e+02 3.39475e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59711e+04 -2.39334e+03 -2.59501e+05 5.99142e+02 -1.45180e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43184e+04 -9.08613e+04 1.79621e+06 2.90743e+02 -1.96615e+02 Constr. rmsd 2.93178e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49479999 vol min/aver 0.341! load imb.: force 12.9% pme mesh/force 1.104 Step Time 49480000 98960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47705e+03 2.39550e+04 1.80726e+04 1.85103e+02 3.46716e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60613e+04 -2.49865e+03 -2.58887e+05 6.38319e+02 -1.44529e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51971e+04 -8.93316e+04 1.79618e+06 2.95446e+02 -3.77123e+02 Constr. rmsd 2.97286e-06 DD step 49480999 vol min/aver 0.355 load imb.: force 15.0% pme mesh/force 1.107 Step Time 49481000 98962.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50265e+03 2.41904e+04 1.80347e+04 1.34765e+02 3.47852e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60777e+04 -2.52769e+03 -2.58662e+05 6.23480e+02 -1.44147e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54737e+04 -8.86734e+04 1.79633e+06 2.96927e+02 2.78251e+02 Constr. rmsd 3.05007e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49481999 vol min/aver 0.341! load imb.: force 13.0% pme mesh/force 1.099 Step Time 49482000 98964.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39639e+03 2.37635e+04 1.79508e+04 1.93751e+02 3.42813e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59198e+04 -2.09548e+03 -2.59483e+05 6.23094e+02 -1.45303e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48201e+04 -9.04832e+04 1.79624e+06 2.93429e+02 -2.74111e+02 Constr. rmsd 2.94069e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49482999 vol min/aver 0.352! load imb.: force 11.4% pme mesh/force 1.076 Step Time 49483000 98966.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64174e+03 2.41016e+04 1.77779e+04 1.94772e+02 3.50584e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60448e+04 -2.30329e+03 -2.59090e+05 6.05396e+02 -1.44522e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56957e+04 -8.88260e+04 1.79641e+06 2.98116e+02 5.70993e+01 Constr. rmsd 2.87262e-06 DD step 49483999 vol min/aver 0.335 load imb.: force 13.8% pme mesh/force 1.096 Step Time 49484000 98968.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71287e+03 2.42107e+04 1.81551e+04 1.98698e+02 3.40674e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58396e+04 -2.27203e+03 -2.59108e+05 6.50872e+02 -1.44205e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50174e+04 -8.91875e+04 1.79637e+06 2.94485e+02 -1.75042e+02 Constr. rmsd 2.98201e-06 DD step 49484999 vol min/aver 0.346 load imb.: force 9.7% pme mesh/force 1.136 Step Time 49485000 98970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56960e+03 2.46522e+04 1.82803e+04 2.20505e+02 3.52209e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58120e+04 -2.32289e+03 -2.58217e+05 5.77630e+02 -1.42905e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56640e+04 -8.72412e+04 1.79639e+06 2.97946e+02 1.11911e+02 Constr. rmsd 2.95406e-06 DD step 49485999 vol min/aver 0.348 load imb.: force 17.5% pme mesh/force 1.116 Step Time 49486000 98972.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66679e+03 2.47628e+04 1.79644e+04 1.73083e+02 3.42082e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60894e+04 -2.43331e+03 -2.58512e+05 6.21312e+02 -1.43247e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58011e+04 -8.74460e+04 1.79633e+06 2.98679e+02 4.95971e+01 Constr. rmsd 3.06937e-06 DD step 49486999 vol min/aver 0.354 load imb.: force 14.0% pme mesh/force 1.133 Step Time 49487000 98974.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55966e+03 2.47669e+04 1.80910e+04 1.80616e+02 3.42204e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59145e+04 -2.96917e+03 -2.57562e+05 6.08136e+02 -1.42989e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63367e+04 -8.66518e+04 1.79644e+06 3.01546e+02 -8.21012e+02 Constr. rmsd 3.11788e-06 DD step 49487999 vol min/aver 0.343 load imb.: force 12.1% pme mesh/force 1.109 Step Time 49488000 98976.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50950e+03 2.39822e+04 1.78476e+04 1.92579e+02 3.48838e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62577e+04 -2.36012e+03 -2.58715e+05 5.96710e+02 -1.44200e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53748e+04 -8.88252e+04 1.79649e+06 2.96398e+02 -4.53902e+02 Constr. rmsd 2.99167e-06 DD step 49488999 vol min/aver 0.353 load imb.: force 11.5% pme mesh/force 1.072 Step Time 49489000 98978.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63292e+03 2.41186e+04 1.80643e+04 2.18729e+02 3.39653e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58882e+04 -2.48577e+03 -2.58873e+05 6.26152e+02 -1.44413e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58550e+04 -8.85580e+04 1.79652e+06 2.98968e+02 -4.56599e+02 Constr. rmsd 3.00270e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49489999 vol min/aver 0.356! load imb.: force 10.8% pme mesh/force 1.110 Step Time 49490000 98980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48260e+03 2.41840e+04 1.80250e+04 2.06474e+02 3.42628e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59303e+04 -2.13208e+03 -2.59104e+05 6.24138e+02 -1.44358e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51649e+04 -8.91927e+04 1.79664e+06 2.95274e+02 -1.09542e+02 Constr. rmsd 3.04856e-06 Writing checkpoint, step 49490300 at Thu Mar 9 21:05:43 2023 DD step 49490999 vol min/aver 0.343 load imb.: force 10.3% pme mesh/force 1.116 Step Time 49491000 98982.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34169e+03 2.41414e+04 1.79764e+04 2.00723e+02 3.37434e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60451e+04 -2.31969e+03 -2.58891e+05 5.91480e+02 -1.44539e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53324e+04 -8.92070e+04 1.79659e+06 2.96171e+02 1.58462e+02 Constr. rmsd 3.04823e-06 DD step 49491999 vol min/aver 0.352 load imb.: force 11.5% pme mesh/force 1.082 Step Time 49492000 98984.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60070e+03 2.42696e+04 1.77427e+04 1.77385e+02 3.40763e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60143e+04 -2.34985e+03 -2.59191e+05 5.82272e+02 -1.44746e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52602e+04 -8.94862e+04 1.79652e+06 2.95785e+02 -1.41919e+02 Constr. rmsd 2.97926e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49492999 vol min/aver 0.339! load imb.: force 10.7% pme mesh/force 1.118 Step Time 49493000 98986.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59493e+03 2.44508e+04 1.80020e+04 1.68464e+02 3.45554e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59577e+04 -2.81558e+03 -2.58099e+05 6.39599e+02 -1.43645e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59233e+04 -8.77221e+04 1.79666e+06 2.99333e+02 -4.12071e+02 Constr. rmsd 2.99865e-06 DD step 49493999 vol min/aver 0.342 load imb.: force 10.6% pme mesh/force 1.101 Step Time 49494000 98988.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54485e+03 2.41314e+04 1.79843e+04 1.67616e+02 3.46086e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59145e+04 -2.58735e+03 -2.58261e+05 6.32269e+02 -1.44013e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60370e+04 -8.79758e+04 1.79673e+06 2.99942e+02 5.51195e+02 Constr. rmsd 3.11399e-06 DD step 49494999 vol min/aver 0.322 load imb.: force 7.9% pme mesh/force 1.130 Step Time 49495000 98990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49906e+03 2.44663e+04 1.80173e+04 1.58746e+02 3.41147e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58754e+04 -3.15088e+03 -2.57711e+05 5.95689e+02 -1.43838e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53129e+04 -8.85252e+04 1.79674e+06 2.96066e+02 -3.34095e+02 Constr. rmsd 2.99828e-06 DD step 49495999 vol min/aver 0.338 load imb.: force 11.3% pme mesh/force 1.107 Step Time 49496000 98992.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40324e+03 2.46273e+04 1.79189e+04 1.71911e+02 3.39673e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59303e+04 -2.47691e+03 -2.58349e+05 6.25551e+02 -1.43752e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50003e+04 -8.87514e+04 1.79681e+06 2.94393e+02 -1.40148e+01 Constr. rmsd 2.92363e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49496999 vol min/aver 0.339! load imb.: force 9.9% pme mesh/force 1.094 Step Time 49497000 98994.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46345e+03 2.40167e+04 1.79115e+04 2.10643e+02 3.31675e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59664e+04 -1.98309e+03 -2.58989e+05 5.66484e+02 -1.44520e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48798e+04 -8.96402e+04 1.79671e+06 2.93748e+02 -2.81630e+02 Constr. rmsd 3.08499e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49497999 vol min/aver 0.337! load imb.: force 11.7% pme mesh/force 1.118 Step Time 49498000 98996.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52105e+03 2.48159e+04 1.80489e+04 1.75518e+02 3.48196e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59750e+04 -2.14240e+03 -2.59098e+05 6.09967e+02 -1.43612e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56765e+04 -8.79356e+04 1.79701e+06 2.98013e+02 5.09568e+01 Constr. rmsd 3.00219e-06 DD step 49498999 vol min/aver 0.296 load imb.: force 11.7% pme mesh/force 1.080 Step Time 49499000 98998.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60070e+03 2.49084e+04 1.80458e+04 1.57008e+02 3.41549e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56950e+04 -2.61259e+03 -2.57902e+05 6.27453e+02 -1.43064e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57211e+04 -8.73433e+04 1.79700e+06 2.98251e+02 -5.84321e+02 Constr. rmsd 3.07697e-06 DD step 49499999 vol min/aver 0.292 load imb.: force 10.2% pme mesh/force 1.124 Step Time 49500000 99000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47768e+03 2.44574e+04 1.79963e+04 1.90799e+02 3.40756e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59087e+04 -1.75530e+03 -2.59508e+05 6.01570e+02 -1.44223e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54231e+04 -8.88000e+04 1.79702e+06 2.96656e+02 2.71297e+02 Constr. rmsd 2.97238e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49500999 vol min/aver 0.294! load imb.: force 11.8% pme mesh/force 1.100 Step Time 49501000 99002.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62895e+03 2.47515e+04 1.80215e+04 1.61178e+02 3.42466e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57948e+04 -2.18282e+03 -2.58378e+05 6.16779e+02 -1.43162e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57117e+04 -8.74499e+04 1.79709e+06 2.98201e+02 -4.36695e+01 Constr. rmsd 3.05352e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49501999 vol min/aver 0.289! load imb.: force 10.6% pme mesh/force 1.101 Step Time 49502000 99004.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65878e+03 2.42960e+04 1.78405e+04 1.87707e+02 3.40876e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59733e+04 -1.95394e+03 -2.59382e+05 6.51661e+02 -1.44319e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49695e+04 -8.93496e+04 1.79726e+06 2.94228e+02 3.04148e+02 Constr. rmsd 2.91669e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49502999 vol min/aver 0.301! load imb.: force 10.3% pme mesh/force 1.118 Step Time 49503000 99006.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59694e+03 2.41322e+04 1.78338e+04 1.86907e+02 3.50376e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61109e+04 -2.09904e+03 -2.59264e+05 6.04513e+02 -1.44394e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52154e+04 -8.91791e+04 1.79735e+06 2.95545e+02 2.29223e+02 Constr. rmsd 2.84135e-06 DD step 49503999 vol min/aver 0.311 load imb.: force 9.0% pme mesh/force 1.154 Step Time 49504000 99008.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35176e+03 2.38601e+04 1.77989e+04 2.19667e+02 3.58428e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60045e+04 -2.77045e+03 -2.58940e+05 6.02073e+02 -1.45289e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52633e+04 -9.00256e+04 1.79719e+06 2.95801e+02 -1.18700e+02 Constr. rmsd 2.97516e-06 DD step 49504999 vol min/aver 0.305 load imb.: force 9.3% pme mesh/force 1.119 Step Time 49505000 99010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65342e+03 2.44735e+04 1.78608e+04 1.87804e+02 3.48283e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57703e+04 -2.91911e+03 -2.57812e+05 6.26931e+02 -1.43676e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57636e+04 -8.79123e+04 1.79719e+06 2.98479e+02 -3.12093e+02 Constr. rmsd 2.93286e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49505999 vol min/aver 0.334! load imb.: force 9.7% pme mesh/force 1.096 Step Time 49506000 99012.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30746e+03 2.45087e+04 1.80753e+04 1.74643e+02 3.46464e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58671e+04 -2.90234e+03 -2.58823e+05 5.88668e+02 -1.44739e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53274e+04 -8.94111e+04 1.79736e+06 2.96144e+02 -8.14865e+01 Constr. rmsd 3.02656e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49506999 vol min/aver 0.321! load imb.: force 9.1% pme mesh/force 1.113 Step Time 49507000 99014.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58890e+03 2.43636e+04 1.79531e+04 1.34339e+02 3.35749e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57498e+04 -2.27442e+03 -2.59382e+05 6.17699e+02 -1.44892e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53969e+04 -8.94951e+04 1.79722e+06 2.96516e+02 -1.37448e+02 Constr. rmsd 3.05734e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 49507999 vol min/aver 0.344! load imb.: force 10.9% pme mesh/force 1.096 Step Time 49508000 99016.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29185e+03 2.41858e+04 1.79289e+04 2.02439e+02 3.32793e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58915e+04 -2.02452e+03 -2.59783e+05 6.22347e+02 -1.45357e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52065e+04 -9.01502e+04 1.79722e+06 2.95497e+02 5.10143e+01 Constr. rmsd 3.02949e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49508999 vol min/aver 0.345! load imb.: force 8.7% pme mesh/force 1.081 Step Time 49509000 99018.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44605e+03 2.40244e+04 1.78121e+04 2.16784e+02 3.56850e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59093e+04 -2.07055e+03 -2.59057e+05 6.48175e+02 -1.44502e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46030e+04 -8.98991e+04 1.79717e+06 2.92267e+02 3.47275e+02 Constr. rmsd 3.04122e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49509999 vol min/aver 0.341! load imb.: force 10.6% pme mesh/force 1.115 Step Time 49510000 99020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70085e+03 2.44442e+04 1.77714e+04 1.84246e+02 3.29366e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59867e+04 -2.18797e+03 -2.59171e+05 5.87743e+02 -1.44390e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49761e+04 -8.94141e+04 1.79716e+06 2.94264e+02 -5.96468e+02 Constr. rmsd 3.00867e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49510999 vol min/aver 0.327! load imb.: force 12.0% pme mesh/force 1.062 Step Time 49511000 99022.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50640e+03 2.42552e+04 1.78760e+04 1.56776e+02 3.43391e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58707e+04 -2.31040e+03 -2.59246e+05 6.14184e+02 -1.44844e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44353e+04 -9.04084e+04 1.79728e+06 2.91369e+02 -2.53264e+02 Constr. rmsd 2.91055e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 49511999 vol min/aver 0.314! load imb.: force 14.1% pme mesh/force 1.034 Step Time 49512000 99024.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52933e+03 2.45875e+04 1.79945e+04 1.76563e+02 3.39304e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59577e+04 -2.03318e+03 -2.59494e+05 6.08790e+02 -1.44280e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47036e+04 -8.95764e+04 1.79744e+06 2.92805e+02 -4.59452e+02 Constr. rmsd 2.96164e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49512999 vol min/aver 0.330! load imb.: force 12.3% pme mesh/force 1.076 Step Time 49513000 99026.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44821e+03 2.41975e+04 1.78592e+04 2.21763e+02 3.48598e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60064e+04 -2.29561e+03 -2.59089e+05 6.04135e+02 -1.44562e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48617e+04 -8.96999e+04 1.79750e+06 2.93651e+02 -3.48904e+02 Constr. rmsd 2.81795e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49513999 vol min/aver 0.325! load imb.: force 9.2% pme mesh/force 1.112 Step Time 49514000 99028.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56372e+03 2.43357e+04 1.78544e+04 2.05376e+02 3.46763e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60251e+04 -2.51230e+03 -2.58652e+05 5.68635e+02 -1.44144e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44599e+04 -8.96841e+04 1.79736e+06 2.91501e+02 -3.99589e+02 Constr. rmsd 2.92697e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49514999 vol min/aver 0.333! load imb.: force 8.6% pme mesh/force 1.098 Step Time 49515000 99030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44518e+03 2.43425e+04 1.80156e+04 1.92344e+02 3.40619e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57970e+04 -2.20327e+03 -2.58732e+05 5.92609e+02 -1.44144e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54983e+04 -8.86460e+04 1.79762e+06 2.97059e+02 2.04555e+01 Constr. rmsd 3.06166e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49515999 vol min/aver 0.320! load imb.: force 9.7% pme mesh/force 1.061 Step Time 49516000 99032.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43107e+03 2.45666e+04 1.78647e+04 1.69064e+02 3.44983e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58635e+04 -2.42441e+03 -2.58711e+05 5.97033e+02 -1.44193e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50103e+04 -8.91830e+04 1.79760e+06 2.94447e+02 1.26612e+02 Constr. rmsd 3.05961e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49516999 vol min/aver 0.318! load imb.: force 12.5% pme mesh/force 1.151 Step Time 49517000 99034.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31996e+03 2.46066e+04 1.78769e+04 1.69769e+02 3.42964e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59310e+04 -2.09582e+03 -2.59526e+05 6.08052e+02 -1.44680e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57690e+04 -8.89108e+04 1.79766e+06 2.98508e+02 9.77715e+01 Constr. rmsd 2.83420e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49517999 vol min/aver 0.292! load imb.: force 11.7% pme mesh/force 1.088 Step Time 49518000 99036.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57912e+03 2.43865e+04 1.77957e+04 2.08295e+02 3.42683e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61628e+04 -1.75687e+03 -2.59999e+05 5.90682e+02 -1.44606e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50691e+04 -8.95370e+04 1.79779e+06 2.94761e+02 1.26098e+02 Constr. rmsd 2.98092e-06 DD step 49518999 vol min/aver 0.301 load imb.: force 12.9% pme mesh/force 1.085 Step Time 49519000 99038.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33392e+03 2.45546e+04 1.76996e+04 1.99745e+02 3.48000e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61659e+04 -2.09528e+03 -2.58987e+05 5.90821e+02 -1.44058e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46237e+04 -8.94345e+04 1.79777e+06 2.92377e+02 2.14493e+02 Constr. rmsd 3.03306e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49519999 vol min/aver 0.293! load imb.: force 10.1% pme mesh/force 1.095 Step Time 49520000 99040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37415e+03 2.47241e+04 1.80063e+04 1.73648e+02 3.49501e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60143e+04 -2.19173e+03 -2.58940e+05 6.00480e+02 -1.43744e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56934e+04 -8.80505e+04 1.79776e+06 2.98103e+02 1.19406e+02 Constr. rmsd 3.14014e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 49520999 vol min/aver 0.307! load imb.: force 9.6% pme mesh/force 1.079 Step Time 49521000 99042.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47326e+03 2.42003e+04 1.78714e+04 2.12682e+02 3.44185e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62575e+04 -1.80435e+03 -2.59376e+05 5.64036e+02 -1.44160e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52727e+04 -8.88869e+04 1.79772e+06 2.95851e+02 2.82993e+02 Constr. rmsd 3.04644e-06 DD step 49521999 vol min/aver 0.326 load imb.: force 14.0% pme mesh/force 1.098 Step Time 49522000 99044.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47395e+03 2.43444e+04 1.78397e+04 1.66788e+02 3.43180e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64111e+04 -2.43417e+03 -2.58917e+05 6.26139e+02 -1.44058e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53198e+04 -8.87378e+04 1.79775e+06 2.96103e+02 2.09428e+02 Constr. rmsd 3.17294e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49522999 vol min/aver 0.332! load imb.: force 8.7% pme mesh/force 1.113 Step Time 49523000 99046.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70607e+03 2.45987e+04 1.77676e+04 1.57380e+02 3.41261e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61168e+04 -2.18293e+03 -2.58943e+05 6.27083e+02 -1.43740e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55168e+04 -8.82229e+04 1.79792e+06 2.97158e+02 -5.72920e+01 Constr. rmsd 3.05083e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49523999 vol min/aver 0.330! load imb.: force 9.6% pme mesh/force 1.113 Step Time 49524000 99048.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57490e+03 2.44259e+04 1.77691e+04 1.86669e+02 3.34438e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60312e+04 -2.06984e+03 -2.58456e+05 5.96975e+02 -1.43596e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56754e+04 -8.79209e+04 1.79772e+06 2.98007e+02 -2.07198e+01 Constr. rmsd 3.05472e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49524999 vol min/aver 0.336! load imb.: force 11.1% pme mesh/force 1.112 Step Time 49525000 99050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53657e+03 2.41957e+04 1.77562e+04 1.75844e+02 3.43114e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61463e+04 -2.18334e+03 -2.59139e+05 5.95129e+02 -1.44486e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52740e+04 -8.92119e+04 1.79787e+06 2.95858e+02 1.10620e+02 Constr. rmsd 3.17066e-06 DD step 49525999 vol min/aver 0.347 load imb.: force 8.9% pme mesh/force 1.079 Step Time 49526000 99052.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53028e+03 2.42714e+04 1.79676e+04 1.75423e+02 3.54088e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60142e+04 -2.03859e+03 -2.59557e+05 6.19905e+02 -1.44476e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50061e+04 -8.94702e+04 1.79789e+06 2.94424e+02 8.13101e+01 Constr. rmsd 2.90667e-06 DD step 49526999 vol min/aver 0.354 load imb.: force 17.0% pme mesh/force 1.049 Step Time 49527000 99054.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40803e+03 2.41693e+04 1.78566e+04 1.59589e+02 3.42058e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58878e+04 -2.27138e+03 -2.59304e+05 6.38662e+02 -1.45034e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50287e+04 -9.00057e+04 1.79798e+06 2.94545e+02 -2.33730e+02 Constr. rmsd 3.00647e-06 DD step 49527999 vol min/aver 0.362 load imb.: force 11.9% pme mesh/force 1.058 Step Time 49528000 99056.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39447e+03 2.46815e+04 1.78309e+04 1.90246e+02 3.44880e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59002e+04 -2.09142e+03 -2.59076e+05 5.98697e+02 -1.44123e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58686e+04 -8.82542e+04 1.79808e+06 2.99041e+02 1.15496e+01 Constr. rmsd 3.04977e-06 DD step 49528999 vol min/aver 0.345 load imb.: force 9.6% pme mesh/force 1.058 Step Time 49529000 99058.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40284e+03 2.46726e+04 1.77576e+04 1.88605e+02 3.40509e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61484e+04 -1.84510e+03 -2.59851e+05 6.30046e+02 -1.44491e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62546e+04 -8.82367e+04 1.79803e+06 3.01107e+02 4.20089e+02 Constr. rmsd 3.04649e-06 DD step 49529999 vol min/aver 0.333 load imb.: force 10.4% pme mesh/force 1.080 Step Time 49530000 99060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58752e+03 2.44840e+04 1.78313e+04 1.76378e+02 3.45084e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60069e+04 -2.11511e+03 -2.58811e+05 5.98346e+02 -1.43791e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59816e+04 -8.78098e+04 1.79814e+06 2.99646e+02 -8.76772e+01 Constr. rmsd 2.99657e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49530999 vol min/aver 0.309! load imb.: force 13.4% pme mesh/force 1.094 Step Time 49531000 99062.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50927e+03 2.47131e+04 1.78713e+04 1.88948e+02 3.51557e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58768e+04 -2.40634e+03 -2.58740e+05 5.79660e+02 -1.43892e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57124e+04 -8.81796e+04 1.79819e+06 2.98205e+02 -4.62720e+01 Constr. rmsd 3.03579e-06 DD step 49531999 vol min/aver 0.290 load imb.: force 10.9% pme mesh/force 1.058 Step Time 49532000 99064.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59125e+03 2.47579e+04 1.79234e+04 2.12723e+02 3.39109e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61325e+04 -2.01818e+03 -2.59224e+05 5.64645e+02 -1.43669e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55055e+04 -8.81634e+04 1.79828e+06 2.97097e+02 4.09036e+01 Constr. rmsd 2.95435e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49532999 vol min/aver 0.316! load imb.: force 8.3% pme mesh/force 1.131 Step Time 49533000 99066.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26267e+03 2.40363e+04 1.81004e+04 2.04944e+02 3.46436e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60815e+04 -1.93244e+03 -2.59574e+05 5.81006e+02 -1.44775e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51193e+04 -8.96557e+04 1.79832e+06 2.95030e+02 2.19572e+02 Constr. rmsd 3.06453e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49533999 vol min/aver 0.296! load imb.: force 19.3% pme mesh/force 1.027 Step Time 49534000 99068.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64326e+03 2.41481e+04 1.81014e+04 2.09231e+02 3.38778e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60713e+04 -2.15758e+03 -2.59257e+05 5.68070e+02 -1.44285e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56484e+04 -8.86366e+04 1.79841e+06 2.97862e+02 8.37352e-01 Constr. rmsd 2.98944e-06 DD step 49534999 vol min/aver 0.291 load imb.: force 10.2% pme mesh/force 1.075 Step Time 49535000 99070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42057e+03 2.40330e+04 1.78730e+04 1.89880e+02 3.41023e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58640e+04 -1.88969e+03 -2.59446e+05 5.93053e+02 -1.44952e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57076e+04 -8.92447e+04 1.79840e+06 2.98179e+02 2.07339e+02 Constr. rmsd 2.98895e-06 DD step 49535999 vol min/aver 0.294 load imb.: force 11.1% pme mesh/force 1.097 Step Time 49536000 99072.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51151e+03 2.44386e+04 1.78324e+04 1.93923e+02 3.41528e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59559e+04 -2.27493e+03 -2.58686e+05 5.94098e+02 -1.44019e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56889e+04 -8.83303e+04 1.79854e+06 2.98079e+02 1.39053e+02 Constr. rmsd 3.00079e-06 DD step 49536999 vol min/aver 0.289 load imb.: force 13.3% pme mesh/force 1.109 Step Time 49537000 99074.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46536e+03 2.43378e+04 1.81908e+04 2.11887e+02 3.59220e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59583e+04 -2.41762e+03 -2.58659e+05 6.01260e+02 -1.43719e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59475e+04 -8.77710e+04 1.79856e+06 2.99463e+02 5.64239e+02 Constr. rmsd 3.06305e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49537999 vol min/aver 0.292! load imb.: force 11.6% pme mesh/force 1.088 Step Time 49538000 99076.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47585e+03 2.42598e+04 1.79733e+04 2.10650e+02 3.49166e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62234e+04 -2.30231e+03 -2.59464e+05 6.45120e+02 -1.44486e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48202e+04 -8.96659e+04 1.79868e+06 2.93429e+02 2.95462e+02 Constr. rmsd 3.03931e-06 DD step 49538999 vol min/aver 0.305 load imb.: force 10.9% pme mesh/force 1.077 Step Time 49539000 99078.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29561e+03 2.39107e+04 1.79791e+04 2.12724e+02 3.44194e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57039e+04 -2.57429e+03 -2.58970e+05 6.50786e+02 -1.45350e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51305e+04 -9.02192e+04 1.79868e+06 2.95090e+02 1.38139e+02 Constr. rmsd 3.13264e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49539999 vol min/aver 0.306! load imb.: force 11.5% pme mesh/force 1.061 Step Time 49540000 99080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60217e+03 2.41903e+04 1.78573e+04 1.86516e+02 3.50353e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60302e+04 -2.44631e+03 -2.59178e+05 6.06556e+02 -1.44648e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47737e+04 -8.98740e+04 1.79873e+06 2.93180e+02 1.21546e+02 Constr. rmsd 3.02592e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49540999 vol min/aver 0.311! load imb.: force 9.1% pme mesh/force 1.071 Step Time 49541000 99082.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48750e+03 2.47532e+04 1.80013e+04 1.83397e+02 3.44511e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55252e+04 -2.03357e+03 -2.59165e+05 6.45759e+02 -1.44158e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46730e+04 -8.94845e+04 1.79867e+06 2.92641e+02 -3.35109e+02 Constr. rmsd 2.80959e-06 DD step 49541999 vol min/aver 0.319 load imb.: force 10.2% pme mesh/force 1.149 Step Time 49542000 99084.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44342e+03 2.42624e+04 1.80199e+04 1.77939e+02 3.46112e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57380e+04 -2.66969e+03 -2.58244e+05 6.12093e+02 -1.44199e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56272e+04 -8.85713e+04 1.79863e+06 2.97749e+02 -3.48622e+01 Constr. rmsd 3.05176e-06 DD step 49542999 vol min/aver 0.350 load imb.: force 12.0% pme mesh/force 1.087 Step Time 49543000 99086.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56725e+03 2.43874e+04 1.80660e+04 1.88726e+02 3.31171e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57789e+04 -2.94400e+03 -2.57560e+05 6.32479e+02 -1.43572e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53793e+04 -8.81923e+04 1.79865e+06 2.96422e+02 -6.07938e+02 Constr. rmsd 3.15543e-06 DD step 49543999 vol min/aver 0.328 load imb.: force 12.1% pme mesh/force 1.090 Step Time 49544000 99088.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60099e+03 2.43851e+04 1.79881e+04 2.17111e+02 3.44712e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56829e+04 -2.86866e+03 -2.57567e+05 5.88839e+02 -1.43526e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53011e+04 -8.82248e+04 1.79858e+06 2.96003e+02 -4.58626e+01 Constr. rmsd 2.86334e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49544999 vol min/aver 0.338! load imb.: force 8.7% pme mesh/force 1.093 Step Time 49545000 99090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64310e+03 2.44207e+04 1.79888e+04 1.91889e+02 3.50614e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57716e+04 -2.25143e+03 -2.58357e+05 6.01691e+02 -1.43484e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56460e+04 -8.78383e+04 1.79874e+06 2.97849e+02 -3.66627e+02 Constr. rmsd 2.87838e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49545999 vol min/aver 0.328! load imb.: force 13.1% pme mesh/force 1.109 Step Time 49546000 99092.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66220e+03 2.42216e+04 1.80727e+04 2.03735e+02 3.45879e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59516e+04 -2.54426e+03 -2.57936e+05 5.76570e+02 -1.43334e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58190e+04 -8.75145e+04 1.79883e+06 2.98776e+02 6.88097e+01 Constr. rmsd 3.00102e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49546999 vol min/aver 0.308! load imb.: force 15.6% pme mesh/force 1.090 Step Time 49547000 99094.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24630e+03 2.40592e+04 1.80479e+04 1.74064e+02 3.47166e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59109e+04 -2.57982e+03 -2.59070e+05 6.17846e+02 -1.45122e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52598e+04 -8.98623e+04 1.79873e+06 2.95782e+02 4.13226e+02 Constr. rmsd 2.97669e-06 DD step 49547999 vol min/aver 0.314 load imb.: force 9.9% pme mesh/force 1.148 Step Time 49548000 99096.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55286e+03 2.41549e+04 1.80751e+04 1.98921e+02 3.38603e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58981e+04 -2.89365e+03 -2.57953e+05 5.75706e+02 -1.44005e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49369e+04 -8.90682e+04 1.79875e+06 2.94054e+02 -2.23866e+02 Constr. rmsd 3.00021e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49548999 vol min/aver 0.320! load imb.: force 12.9% pme mesh/force 1.081 Step Time 49549000 99098.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38105e+03 2.43903e+04 1.81363e+04 2.20128e+02 3.50684e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59486e+04 -2.36419e+03 -2.58903e+05 6.28023e+02 -1.44056e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48062e+04 -8.92494e+04 1.79882e+06 2.93354e+02 7.56182e+01 Constr. rmsd 2.93339e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49549999 vol min/aver 0.335! load imb.: force 10.6% pme mesh/force 1.154 Step Time 49550000 99100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36886e+03 2.41945e+04 1.80335e+04 1.73147e+02 3.48859e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59102e+04 -2.85948e+03 -2.58698e+05 5.93405e+02 -1.44796e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56275e+04 -8.91682e+04 1.79885e+06 2.97750e+02 -6.66693e+01 Constr. rmsd 2.96836e-06 DD step 49550999 vol min/aver 0.335 load imb.: force 8.8% pme mesh/force 1.106 Step Time 49551000 99102.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49138e+03 2.41645e+04 1.80634e+04 2.29490e+02 3.47727e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57156e+04 -2.11442e+03 -2.59114e+05 5.94309e+02 -1.44492e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45626e+04 -8.99297e+04 1.79914e+06 2.92051e+02 3.09521e+02 Constr. rmsd 2.84713e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49551999 vol min/aver 0.333! load imb.: force 10.1% pme mesh/force 1.145 Step Time 49552000 99104.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41593e+03 2.42107e+04 1.79516e+04 1.80988e+02 3.41674e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59461e+04 -2.79902e+03 -2.58533e+05 6.10063e+02 -1.44600e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50016e+04 -8.95983e+04 1.79905e+06 2.94400e+02 -3.43226e+02 Constr. rmsd 2.78990e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49552999 vol min/aver 0.329! load imb.: force 10.1% pme mesh/force 1.116 Step Time 49553000 99106.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57233e+03 2.42539e+04 1.80206e+04 1.77699e+02 3.44287e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60332e+04 -2.64238e+03 -2.59076e+05 6.02529e+02 -1.44615e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53261e+04 -8.92886e+04 1.79914e+06 2.96137e+02 -1.76294e+02 Constr. rmsd 2.94194e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49553999 vol min/aver 0.311! load imb.: force 13.5% pme mesh/force 1.056 Step Time 49554000 99108.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56079e+03 2.42803e+04 1.75545e+04 1.84936e+02 3.45510e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60274e+04 -2.21443e+03 -2.58550e+05 5.82124e+02 -1.44119e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55950e+04 -8.85239e+04 1.79919e+06 2.97576e+02 6.13118e+01 Constr. rmsd 2.95467e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49554999 vol min/aver 0.319! load imb.: force 9.9% pme mesh/force 1.106 Step Time 49555000 99110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49655e+03 2.42448e+04 1.78998e+04 2.24897e+02 3.43242e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62433e+04 -2.32361e+03 -2.59148e+05 6.19101e+02 -1.44311e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53756e+04 -8.89356e+04 1.79921e+06 2.96402e+02 2.84226e+01 Constr. rmsd 2.91150e-06 DD step 49555999 vol min/aver 0.315 load imb.: force 9.8% pme mesh/force 1.109 Step Time 49556000 99112.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37799e+03 2.43340e+04 1.78386e+04 2.11980e+02 3.54114e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62556e+04 -2.11872e+03 -2.58860e+05 5.89921e+02 -1.43829e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49953e+04 -8.88339e+04 1.79906e+06 2.94366e+02 6.32159e+01 Constr. rmsd 3.03768e-06 DD step 49556999 vol min/aver 0.321 load imb.: force 10.2% pme mesh/force 1.096 Step Time 49557000 99114.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44459e+03 2.44097e+04 1.77082e+04 1.96128e+02 3.43133e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60835e+04 -3.02288e+03 -2.57597e+05 6.24684e+02 -1.43722e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54021e+04 -8.83197e+04 1.79912e+06 2.96544e+02 -5.00816e+02 Constr. rmsd 3.04210e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49557999 vol min/aver 0.314! load imb.: force 10.5% pme mesh/force 1.113 Step Time 49558000 99116.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40917e+03 2.38299e+04 1.80194e+04 2.13533e+02 3.40816e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58840e+04 -1.73324e+03 -2.59751e+05 6.49088e+02 -1.45071e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55956e+04 -8.94754e+04 1.79919e+06 2.97580e+02 3.98783e+02 Constr. rmsd 3.09996e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49558999 vol min/aver 0.318! load imb.: force 10.3% pme mesh/force 1.126 Step Time 49559000 99118.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50558e+03 2.40472e+04 1.77422e+04 2.10650e+02 3.37595e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61065e+04 -2.92737e+03 -2.58005e+05 5.90014e+02 -1.44354e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55333e+04 -8.88209e+04 1.79923e+06 2.97246e+02 -4.64740e+02 Constr. rmsd 3.03878e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49559999 vol min/aver 0.318! load imb.: force 12.4% pme mesh/force 1.104 Step Time 49560000 99120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55663e+03 2.42534e+04 1.78406e+04 1.70528e+02 3.38340e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60187e+04 -2.26842e+03 -2.59155e+05 6.15485e+02 -1.44584e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55423e+04 -8.90420e+04 1.79934e+06 2.97294e+02 -5.02180e+01 Constr. rmsd 3.02888e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49560999 vol min/aver 0.337! load imb.: force 10.3% pme mesh/force 1.129 Step Time 49561000 99122.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48601e+03 2.45198e+04 1.78625e+04 1.79101e+02 3.42642e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61712e+04 -2.11681e+03 -2.59884e+05 6.07304e+02 -1.44748e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51417e+04 -8.96064e+04 1.79942e+06 2.95150e+02 3.53195e+02 Constr. rmsd 3.08336e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49561999 vol min/aver 0.341! load imb.: force 9.4% pme mesh/force 1.089 Step Time 49562000 99124.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34862e+03 2.45899e+04 1.79698e+04 1.72673e+02 3.50481e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60807e+04 -2.51552e+03 -2.59367e+05 6.18047e+02 -1.44598e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54069e+04 -8.91907e+04 1.79958e+06 2.96570e+02 2.13083e+02 Constr. rmsd 2.87152e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49562999 vol min/aver 0.337! load imb.: force 8.9% pme mesh/force 1.117 Step Time 49563000 99126.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54597e+03 2.45233e+04 1.78066e+04 1.81779e+02 3.31131e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60865e+04 -3.13909e+03 -2.58709e+05 6.26114e+02 -1.44767e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53860e+04 -8.93808e+04 1.79950e+06 2.96457e+02 -5.17828e+02 Constr. rmsd 3.05614e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49563999 vol min/aver 0.346! load imb.: force 10.1% pme mesh/force 1.089 Step Time 49564000 99128.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46933e+03 2.46007e+04 1.79384e+04 1.95818e+02 3.55871e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61806e+04 -2.32523e+03 -2.59639e+05 6.11509e+02 -1.44409e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53298e+04 -8.90792e+04 1.79967e+06 2.96157e+02 3.82164e+02 Constr. rmsd 2.98888e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49564999 vol min/aver 0.359! load imb.: force 9.2% pme mesh/force 1.088 Step Time 49565000 99130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44597e+03 2.44604e+04 1.80122e+04 2.20796e+02 3.44866e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60808e+04 -2.45934e+03 -2.59692e+05 5.98212e+02 -1.44884e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51753e+04 -8.97090e+04 1.79975e+06 2.95330e+02 7.61789e+00 Constr. rmsd 3.11499e-06 DD step 49565999 vol min/aver 0.342 load imb.: force 10.2% pme mesh/force 1.098 Step Time 49566000 99132.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35760e+03 2.44143e+04 1.77704e+04 1.95373e+02 3.43100e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62071e+04 -2.03545e+03 -2.60043e+05 6.10502e+02 -1.45092e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51092e+04 -8.99828e+04 1.79977e+06 2.94976e+02 3.57387e+02 Constr. rmsd 2.92419e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49566999 vol min/aver 0.350! load imb.: force 11.7% pme mesh/force 1.100 Step Time 49567000 99134.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34040e+03 2.42275e+04 1.78793e+04 1.89473e+02 3.47166e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60953e+04 -2.33049e+03 -2.59495e+05 6.06953e+02 -1.45015e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48791e+04 -9.01356e+04 1.79968e+06 2.93745e+02 1.54153e+02 Constr. rmsd 3.07382e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49567999 vol min/aver 0.349! load imb.: force 11.4% pme mesh/force 1.123 Step Time 49568000 99136.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48389e+03 2.43647e+04 1.79521e+04 1.65137e+02 3.49685e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63018e+04 -2.17547e+03 -2.59606e+05 5.72152e+02 -1.44445e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49773e+04 -8.94678e+04 1.79969e+06 2.94270e+02 9.05785e+00 Constr. rmsd 3.04524e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49568999 vol min/aver 0.331! load imb.: force 10.3% pme mesh/force 1.091 Step Time 49569000 99138.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65168e+03 2.50681e+04 1.77992e+04 1.61725e+02 3.37337e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58809e+04 -2.20141e+03 -2.59192e+05 6.19227e+02 -1.43839e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55225e+04 -8.83164e+04 1.79960e+06 2.97188e+02 -1.34348e+02 Constr. rmsd 2.82330e-06 DD step 49569999 vol min/aver 0.308 load imb.: force 10.8% pme mesh/force 1.127 Step Time 49570000 99140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62187e+03 2.46723e+04 1.78487e+04 2.06856e+02 3.47312e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62978e+04 -2.11009e+03 -2.58291e+05 6.56345e+02 -1.42624e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53146e+04 -8.73099e+04 1.79973e+06 2.96075e+02 1.49253e+02 Constr. rmsd 3.18047e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49570999 vol min/aver 0.332! load imb.: force 9.6% pme mesh/force 1.107 Step Time 49571000 99142.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48731e+03 2.42816e+04 1.79109e+04 2.19228e+02 3.45940e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59633e+04 -2.41792e+03 -2.58147e+05 5.95932e+02 -1.43648e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55459e+04 -8.81017e+04 1.79954e+06 2.97314e+02 -1.06281e+02 Constr. rmsd 2.94090e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49571999 vol min/aver 0.342! load imb.: force 9.0% pme mesh/force 1.114 Step Time 49572000 99144.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61821e+03 2.44361e+04 1.79291e+04 1.87787e+02 3.39454e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61523e+04 -2.22145e+03 -2.58097e+05 6.50829e+02 -1.42949e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57547e+04 -8.71946e+04 1.79962e+06 2.98431e+02 -4.50587e+02 Constr. rmsd 2.99470e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49572999 vol min/aver 0.341! load imb.: force 11.7% pme mesh/force 1.132 Step Time 49573000 99146.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36257e+03 2.43863e+04 1.78254e+04 1.78922e+02 3.42776e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61555e+04 -2.01687e+03 -2.59446e+05 6.15371e+02 -1.44511e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54429e+04 -8.90677e+04 1.79981e+06 2.96762e+02 8.91131e+01 Constr. rmsd 2.94796e-06 DD step 49573999 vol min/aver 0.355 load imb.: force 11.6% pme mesh/force 1.090 Step Time 49574000 99148.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38052e+03 2.45551e+04 1.78821e+04 1.93922e+02 3.33824e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58737e+04 -2.03138e+03 -2.58998e+05 6.44019e+02 -1.44162e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53545e+04 -8.88072e+04 1.79990e+06 2.96289e+02 3.40644e+02 Constr. rmsd 3.02713e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49574999 vol min/aver 0.349! load imb.: force 10.3% pme mesh/force 1.077 Step Time 49575000 99150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34849e+03 2.41634e+04 1.78898e+04 1.79766e+02 3.39339e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60231e+04 -2.29178e+03 -2.59805e+05 6.51363e+02 -1.45448e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57530e+04 -8.96950e+04 1.80013e+06 2.98422e+02 -2.69002e+02 Constr. rmsd 3.02666e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49575999 vol min/aver 0.366! load imb.: force 8.6% pme mesh/force 1.084 Step Time 49576000 99152.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52644e+03 2.45278e+04 1.77291e+04 2.47939e+02 3.32297e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61476e+04 -2.22280e+03 -2.60061e+05 6.20137e+02 -1.45161e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51962e+04 -8.99653e+04 1.80001e+06 2.95442e+02 -2.06037e+02 Constr. rmsd 2.91577e-06 DD step 49576999 vol min/aver 0.388 load imb.: force 9.4% pme mesh/force 1.083 Step Time 49577000 99154.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36744e+03 2.44672e+04 1.77971e+04 1.74494e+02 3.44471e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62561e+04 -1.80454e+03 -2.59949e+05 6.50249e+02 -1.44596e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49095e+04 -8.96867e+04 1.80008e+06 2.93907e+02 3.59925e+02 Constr. rmsd 3.00403e-06 DD step 49577999 vol min/aver 0.357 load imb.: force 9.7% pme mesh/force 1.092 Step Time 49578000 99156.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38963e+03 2.44558e+04 1.78628e+04 2.18922e+02 3.49920e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60051e+04 -2.15621e+03 -2.59081e+05 6.14884e+02 -1.44191e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53934e+04 -8.87972e+04 1.80007e+06 2.96497e+02 1.46515e+02 Constr. rmsd 3.05884e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49578999 vol min/aver 0.344! load imb.: force 11.7% pme mesh/force 1.093 Step Time 49579000 99158.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37131e+03 2.44419e+04 1.78301e+04 1.85642e+02 3.53495e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62154e+04 -2.51587e+03 -2.58481e+05 6.58227e+02 -1.43759e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52548e+04 -8.85041e+04 1.80004e+06 2.95755e+02 1.01043e+02 Constr. rmsd 3.16874e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49579999 vol min/aver 0.352! load imb.: force 11.5% pme mesh/force 1.083 Step Time 49580000 99160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41269e+03 2.43857e+04 1.79251e+04 1.85218e+02 3.48485e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63565e+04 -2.55299e+03 -2.58828e+05 6.65158e+02 -1.43966e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58190e+04 -8.81465e+04 1.80009e+06 2.98776e+02 1.16148e+02 Constr. rmsd 3.04998e-06 DD step 49580999 vol min/aver 0.330 load imb.: force 21.2% pme mesh/force 1.020 Step Time 49581000 99162.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57855e+03 2.42132e+04 1.79091e+04 2.01874e+02 3.45616e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65804e+04 -2.45228e+03 -2.58862e+05 6.26970e+02 -1.43748e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59117e+04 -8.78359e+04 1.80018e+06 2.99272e+02 -1.60549e+02 Constr. rmsd 2.97418e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49581999 vol min/aver 0.337! load imb.: force 11.0% pme mesh/force 1.092 Step Time 49582000 99164.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53255e+03 2.45711e+04 1.78199e+04 1.84682e+02 3.50234e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64816e+04 -2.03949e+03 -2.59417e+05 5.93721e+02 -1.43770e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62197e+04 -8.75506e+04 1.80010e+06 3.00920e+02 3.61047e+02 Constr. rmsd 2.98275e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49582999 vol min/aver 0.325! load imb.: force 12.1% pme mesh/force 1.073 Step Time 49583000 99166.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45796e+03 2.47937e+04 1.79102e+04 2.13816e+02 3.27563e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61128e+04 -1.87115e+03 -2.58471e+05 6.61369e+02 -1.42917e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55974e+04 -8.73194e+04 1.80010e+06 2.97589e+02 3.38413e+02 Constr. rmsd 2.97154e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49583999 vol min/aver 0.330! load imb.: force 9.7% pme mesh/force 1.087 Step Time 49584000 99168.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46124e+03 2.45467e+04 1.78891e+04 1.58571e+02 3.48683e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62344e+04 -2.26302e+03 -2.58882e+05 6.45444e+02 -1.43723e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52931e+04 -8.84297e+04 1.80010e+06 2.95960e+02 4.28930e+02 Constr. rmsd 3.04030e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49584999 vol min/aver 0.334! load imb.: force 10.0% pme mesh/force 1.103 Step Time 49585000 99170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41959e+03 2.41404e+04 1.76481e+04 1.86475e+02 3.48832e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62543e+04 -1.84179e+03 -2.59948e+05 5.85521e+02 -1.45067e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45386e+04 -9.05281e+04 1.80014e+06 2.91922e+02 -9.13372e+01 Constr. rmsd 2.96890e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49585999 vol min/aver 0.342! load imb.: force 8.7% pme mesh/force 1.119 Step Time 49586000 99172.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49179e+03 2.44955e+04 1.77458e+04 1.57830e+02 3.43197e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62021e+04 -1.78878e+03 -2.60035e+05 6.19935e+02 -1.44678e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45233e+04 -9.01552e+04 1.80040e+06 2.91840e+02 2.76962e+02 Constr. rmsd 2.93899e-06 DD step 49586999 vol min/aver 0.352 load imb.: force 10.6% pme mesh/force 1.072 Step Time 49587000 99174.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33582e+03 2.45934e+04 1.80864e+04 2.20850e+02 3.44889e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61477e+04 -2.37573e+03 -2.59423e+05 6.20426e+02 -1.44345e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49944e+04 -8.93507e+04 1.80045e+06 2.94361e+02 2.86451e+01 Constr. rmsd 2.97783e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49587999 vol min/aver 0.361! load imb.: force 12.4% pme mesh/force 1.091 Step Time 49588000 99176.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71692e+03 2.41344e+04 1.79830e+04 1.82620e+02 3.46176e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63234e+04 -2.51064e+03 -2.59333e+05 6.03197e+02 -1.44438e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48343e+04 -8.96040e+04 1.80057e+06 2.93505e+02 -3.12473e+02 Constr. rmsd 3.01919e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49588999 vol min/aver 0.362! load imb.: force 8.6% pme mesh/force 1.090 Step Time 49589000 99178.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52774e+03 2.45280e+04 1.79586e+04 1.92494e+02 3.39259e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58920e+04 -1.71900e+03 -2.59387e+05 6.87689e+02 -1.43927e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52091e+04 -8.87176e+04 1.80059e+06 2.95511e+02 3.59200e+02 Constr. rmsd 3.01411e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49589999 vol min/aver 0.351! load imb.: force 9.9% pme mesh/force 1.086 Step Time 49590000 99180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.15976e+03 2.43680e+04 1.79742e+04 2.01913e+02 3.55741e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64210e+04 -3.00306e+03 -2.58513e+05 6.07465e+02 -1.44226e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48449e+04 -8.93812e+04 1.80054e+06 2.93562e+02 3.62233e+02 Constr. rmsd 2.97176e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49590999 vol min/aver 0.337! load imb.: force 11.4% pme mesh/force 1.075 Step Time 49591000 99182.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44757e+03 2.43176e+04 1.78806e+04 1.92523e+02 3.38089e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61406e+04 -3.09934e+03 -2.58240e+05 6.06623e+02 -1.44373e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59933e+04 -8.83798e+04 1.80045e+06 2.99708e+02 -3.63813e+02 Constr. rmsd 2.96273e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49591999 vol min/aver 0.334! load imb.: force 12.1% pme mesh/force 1.097 Step Time 49592000 99184.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54975e+03 2.43527e+04 1.80554e+04 2.00261e+02 3.42805e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61560e+04 -2.20943e+03 -2.58797e+05 6.65939e+02 -1.43599e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49717e+04 -8.86270e+04 1.80060e+06 2.94240e+02 4.63362e+01 Constr. rmsd 2.91737e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49592999 vol min/aver 0.338! load imb.: force 10.4% pme mesh/force 1.115 Step Time 49593000 99186.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65066e+03 2.40158e+04 1.79310e+04 1.90085e+02 3.44792e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63587e+04 -3.08017e+03 -2.58090e+05 6.10182e+02 -1.43966e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49024e+04 -8.90634e+04 1.80051e+06 2.93869e+02 -1.64353e+02 Constr. rmsd 2.90224e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49593999 vol min/aver 0.343! load imb.: force 9.0% pme mesh/force 1.095 Step Time 49594000 99188.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47619e+03 2.40519e+04 1.78800e+04 2.61194e+02 3.47575e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59777e+04 -2.09448e+03 -2.59291e+05 6.47149e+02 -1.44615e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50158e+04 -8.95997e+04 1.80067e+06 2.94476e+02 4.79281e+01 Constr. rmsd 2.97995e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49594999 vol min/aver 0.329! load imb.: force 10.9% pme mesh/force 1.085 Step Time 49595000 99190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65517e+03 2.42988e+04 1.78859e+04 1.97226e+02 3.42212e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62190e+04 -2.63654e+03 -2.58723e+05 6.27287e+02 -1.44054e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47541e+04 -8.93001e+04 1.80082e+06 2.93076e+02 -2.15986e+02 Constr. rmsd 2.93804e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49595999 vol min/aver 0.337! load imb.: force 10.1% pme mesh/force 1.059 Step Time 49596000 99192.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49703e+03 2.47776e+04 1.79947e+04 1.68765e+02 3.45460e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61588e+04 -2.48562e+03 -2.59111e+05 6.12779e+02 -1.43932e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.66099e+04 -8.73225e+04 1.80068e+06 3.03009e+02 -2.82636e+01 Constr. rmsd 3.09919e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49596999 vol min/aver 0.343! load imb.: force 11.0% pme mesh/force 1.070 Step Time 49597000 99194.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42736e+03 2.41841e+04 1.79833e+04 1.65861e+02 3.44736e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63322e+04 -2.18862e+03 -2.59136e+05 5.93836e+02 -1.44190e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47322e+04 -8.94583e+04 1.80066e+06 2.92958e+02 -1.08992e+02 Constr. rmsd 3.11146e-06 DD step 49597999 vol min/aver 0.328 load imb.: force 10.5% pme mesh/force 1.097 Step Time 49598000 99196.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40371e+03 2.45503e+04 1.78810e+04 2.11933e+02 3.40144e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64962e+04 -2.52735e+03 -2.59169e+05 6.08200e+02 -1.44143e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50452e+04 -8.90982e+04 1.80075e+06 2.94633e+02 -3.14509e+01 Constr. rmsd 2.91105e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49598999 vol min/aver 0.338! load imb.: force 12.2% pme mesh/force 1.106 Step Time 49599000 99198.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47847e+03 2.42314e+04 1.78194e+04 1.54457e+02 3.38846e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64234e+04 -2.51683e+03 -2.59123e+05 6.20446e+02 -1.44523e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53168e+04 -8.92067e+04 1.80075e+06 2.96087e+02 -3.66683e+02 Constr. rmsd 2.97638e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49599999 vol min/aver 0.323! load imb.: force 8.9% pme mesh/force 1.082 Step Time 49600000 99200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44799e+03 2.44194e+04 1.79428e+04 1.54613e+02 3.45317e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64360e+04 -2.73724e+03 -2.59004e+05 6.01984e+02 -1.44285e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48643e+04 -8.94210e+04 1.80092e+06 2.93665e+02 -3.65296e+02 Constr. rmsd 3.07433e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49600999 vol min/aver 0.309! load imb.: force 13.5% pme mesh/force 1.038 Step Time 49601000 99202.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26829e+03 2.45057e+04 1.77503e+04 2.06504e+02 3.43942e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63399e+04 -2.51369e+03 -2.59146e+05 6.75032e+02 -1.44475e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50044e+04 -8.94705e+04 1.80097e+06 2.94415e+02 1.18242e+02 Constr. rmsd 2.94708e-06 DD step 49601999 vol min/aver 0.314 load imb.: force 12.3% pme mesh/force 1.066 Step Time 49602000 99204.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44808e+03 2.43346e+04 1.79357e+04 1.98596e+02 3.48188e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61941e+04 -2.77818e+03 -2.58426e+05 6.03962e+02 -1.44008e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48768e+04 -8.91308e+04 1.80104e+06 2.93732e+02 -3.46627e+02 Constr. rmsd 2.97852e-06 DD step 49602999 vol min/aver 0.313 load imb.: force 12.5% pme mesh/force 1.100 Step Time 49603000 99206.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44607e+03 2.49432e+04 1.79767e+04 1.56931e+02 3.43023e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59509e+04 -2.25745e+03 -2.59060e+05 6.46189e+02 -1.43767e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51896e+04 -8.85770e+04 1.80100e+06 2.95407e+02 1.59663e+02 Constr. rmsd 3.00475e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49603999 vol min/aver 0.321! load imb.: force 8.8% pme mesh/force 1.088 Step Time 49604000 99208.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68889e+03 2.41757e+04 1.78221e+04 1.72835e+02 3.47379e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61013e+04 -2.55746e+03 -2.59101e+05 6.08543e+02 -1.44616e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56621e+04 -8.89537e+04 1.80105e+06 2.97935e+02 -2.08522e+02 Constr. rmsd 2.99935e-06 DD step 49604999 vol min/aver 0.316 load imb.: force 10.6% pme mesh/force 1.117 Step Time 49605000 99210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62425e+03 2.45951e+04 1.78967e+04 1.88877e+02 3.44142e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63248e+04 -2.58644e+03 -2.59066e+05 6.41535e+02 -1.43939e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55319e+04 -8.84076e+04 1.80120e+06 2.97238e+02 -1.71731e+02 Constr. rmsd 2.96186e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49605999 vol min/aver 0.313! load imb.: force 13.6% pme mesh/force 1.079 Step Time 49606000 99212.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67132e+03 2.46404e+04 1.78599e+04 1.91102e+02 3.42615e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61248e+04 -2.82504e+03 -2.58766e+05 6.18169e+02 -1.44059e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55123e+04 -8.85471e+04 1.80122e+06 2.97134e+02 -3.45517e+01 Constr. rmsd 3.10776e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49606999 vol min/aver 0.329! load imb.: force 11.9% pme mesh/force 1.074 Step Time 49607000 99214.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70217e+03 2.44656e+04 1.77929e+04 2.01948e+02 3.50277e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62279e+04 -2.61242e+03 -2.59018e+05 6.37924e+02 -1.44099e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59755e+04 -8.81236e+04 1.80143e+06 2.99613e+02 1.84309e+02 Constr. rmsd 2.89171e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49607999 vol min/aver 0.347! load imb.: force 10.1% pme mesh/force 1.089 Step Time 49608000 99216.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60720e+03 2.41913e+04 1.76844e+04 1.88657e+02 3.39303e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60612e+04 -2.20347e+03 -2.59279e+05 6.19878e+02 -1.44737e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52481e+04 -8.94887e+04 1.80138e+06 2.95720e+02 -3.32010e+02 Constr. rmsd 3.04262e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49608999 vol min/aver 0.341! load imb.: force 11.5% pme mesh/force 1.111 Step Time 49609000 99218.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46644e+03 2.44983e+04 1.77104e+04 1.62251e+02 3.45307e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63931e+04 -2.24137e+03 -2.59282e+05 5.93311e+02 -1.44246e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56946e+04 -8.85516e+04 1.80134e+06 2.98110e+02 -5.64736e+00 Constr. rmsd 2.93929e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49609999 vol min/aver 0.314! load imb.: force 9.1% pme mesh/force 1.115 Step Time 49610000 99220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41812e+03 2.45835e+04 1.78483e+04 1.84894e+02 3.49012e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61732e+04 -2.18052e+03 -2.58868e+05 6.01165e+02 -1.43750e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64053e+04 -8.73444e+04 1.80128e+06 3.01913e+02 1.02692e+02 Constr. rmsd 3.01854e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49610999 vol min/aver 0.326! load imb.: force 11.9% pme mesh/force 1.067 Step Time 49611000 99222.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44092e+03 2.42247e+04 1.78470e+04 1.46141e+02 3.42311e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60185e+04 -2.28302e+03 -2.58143e+05 6.07734e+02 -1.43718e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52664e+04 -8.84514e+04 1.80139e+06 2.95818e+02 4.20206e+02 Constr. rmsd 2.88803e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49611999 vol min/aver 0.314! load imb.: force 9.1% pme mesh/force 1.097 Step Time 49612000 99224.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63342e+03 2.40021e+04 1.78577e+04 1.97122e+02 3.47023e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63176e+04 -2.07718e+03 -2.59787e+05 5.89793e+02 -1.44796e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55698e+04 -8.92261e+04 1.80152e+06 2.97442e+02 4.22438e+02 Constr. rmsd 3.15321e-06 DD step 49612999 vol min/aver 0.305 load imb.: force 10.2% pme mesh/force 1.060 Step Time 49613000 99226.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60635e+03 2.45817e+04 1.79973e+04 2.47432e+02 3.49583e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60507e+04 -2.30760e+03 -2.59901e+05 5.83216e+02 -1.44646e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53802e+04 -8.92656e+04 1.80156e+06 2.96427e+02 -1.36867e+02 Constr. rmsd 3.03307e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49613999 vol min/aver 0.353! load imb.: force 9.1% pme mesh/force 1.133 Step Time 49614000 99228.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53961e+03 2.46442e+04 1.77396e+04 1.96773e+02 3.51587e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63127e+04 -2.48465e+03 -2.59072e+05 5.68766e+02 -1.44039e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53956e+04 -8.86437e+04 1.80153e+06 2.96509e+02 -5.79135e+01 Constr. rmsd 3.02783e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49614999 vol min/aver 0.349! load imb.: force 11.9% pme mesh/force 1.096 Step Time 49615000 99230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61245e+03 2.44833e+04 1.76668e+04 1.51860e+02 3.38798e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60611e+04 -2.88242e+03 -2.58215e+05 6.22356e+02 -1.44111e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59012e+04 -8.82101e+04 1.80151e+06 2.99215e+02 -7.75179e+01 Constr. rmsd 3.24066e-06 DD step 49615999 vol min/aver 0.321 load imb.: force 11.1% pme mesh/force 1.118 Step Time 49616000 99232.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61904e+03 2.46963e+04 1.80454e+04 2.16288e+02 3.40507e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57881e+04 -2.67885e+03 -2.57779e+05 6.04232e+02 -1.43083e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51398e+04 -8.79435e+04 1.80155e+06 2.95140e+02 -2.84990e+02 Constr. rmsd 3.11956e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49616999 vol min/aver 0.360! load imb.: force 9.1% pme mesh/force 1.097 Step Time 49617000 99234.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30851e+03 2.42629e+04 1.79675e+04 1.88664e+02 3.49480e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61578e+04 -2.06036e+03 -2.59127e+05 6.47351e+02 -1.44160e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52635e+04 -8.88966e+04 1.80161e+06 2.95802e+02 3.71325e+02 Constr. rmsd 3.02810e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49617999 vol min/aver 0.324! load imb.: force 8.7% pme mesh/force 1.079 Step Time 49618000 99236.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42982e+03 2.45022e+04 1.77566e+04 2.02785e+02 3.40712e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58478e+04 -2.00567e+03 -2.58820e+05 6.39619e+02 -1.44040e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55366e+04 -8.85034e+04 1.80169e+06 2.97264e+02 3.09606e+02 Constr. rmsd 2.98288e-06 DD step 49618999 vol min/aver 0.368 load imb.: force 9.2% pme mesh/force 1.118 Step Time 49619000 99238.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49594e+03 2.47957e+04 1.78665e+04 1.49968e+02 3.35715e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59183e+04 -2.59110e+03 -2.57964e+05 5.90746e+02 -1.43381e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56518e+04 -8.77293e+04 1.80167e+06 2.97880e+02 -5.18976e+00 Constr. rmsd 3.30217e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49619999 vol min/aver 0.369! load imb.: force 13.8% pme mesh/force 1.036 Step Time 49620000 99240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.74122e+03 2.45122e+04 1.77899e+04 1.69865e+02 3.28803e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59983e+04 -3.05447e+03 -2.57321e+05 6.16585e+02 -1.43259e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52513e+04 -8.80079e+04 1.80177e+06 2.95737e+02 -6.13454e+02 Constr. rmsd 2.98912e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49620999 vol min/aver 0.347! load imb.: force 10.8% pme mesh/force 1.128 Step Time 49621000 99242.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47792e+03 2.46259e+04 1.78855e+04 1.87088e+02 3.44928e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61622e+04 -3.11114e+03 -2.57864e+05 5.93034e+02 -1.43594e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52887e+04 -8.83054e+04 1.80188e+06 2.95937e+02 -1.50870e+02 Constr. rmsd 3.00080e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49621999 vol min/aver 0.344! load imb.: force 12.9% pme mesh/force 1.091 Step Time 49622000 99244.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52514e+03 2.43605e+04 1.79184e+04 2.06617e+02 3.39647e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59664e+04 -2.38533e+03 -2.59365e+05 5.72304e+02 -1.44804e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41169e+04 -9.06874e+04 1.80195e+06 2.89665e+02 -2.28881e+02 Constr. rmsd 2.88763e-06 DD step 49622999 vol min/aver 0.340 load imb.: force 8.0% pme mesh/force 1.102 Step Time 49623000 99246.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49244e+03 2.46754e+04 1.80429e+04 1.85035e+02 3.39432e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60822e+04 -2.38123e+03 -2.59695e+05 6.49403e+02 -1.44555e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51038e+04 -8.94511e+04 1.80206e+06 2.94947e+02 1.12724e+02 Constr. rmsd 2.96521e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49623999 vol min/aver 0.329! load imb.: force 12.8% pme mesh/force 1.062 Step Time 49624000 99248.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40642e+03 2.42421e+04 1.78735e+04 1.94782e+02 3.46851e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61391e+04 -2.58046e+03 -2.59085e+05 6.42777e+02 -1.44699e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52564e+04 -8.94422e+04 1.80205e+06 2.95764e+02 -1.82238e+01 Constr. rmsd 2.90753e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49624999 vol min/aver 0.337! load imb.: force 9.5% pme mesh/force 1.080 Step Time 49625000 99250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38177e+03 2.42061e+04 1.77943e+04 2.05657e+02 3.45120e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60274e+04 -2.08516e+03 -2.59908e+05 6.17030e+02 -1.45309e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47652e+04 -9.05441e+04 1.80208e+06 2.93135e+02 -1.35711e+02 Constr. rmsd 2.88175e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49625999 vol min/aver 0.319! load imb.: force 12.3% pme mesh/force 1.080 Step Time 49626000 99252.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60622e+03 2.45717e+04 1.78313e+04 1.76124e+02 3.39693e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59994e+04 -2.61516e+03 -2.59042e+05 6.17613e+02 -1.44458e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51228e+04 -8.93354e+04 1.80223e+06 2.95049e+02 1.10776e+02 Constr. rmsd 2.96678e-06 DD step 49626999 vol min/aver 0.345 load imb.: force 11.3% pme mesh/force 1.050 Step Time 49627000 99254.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39975e+03 2.43334e+04 1.79153e+04 2.09659e+02 3.32193e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58402e+04 -2.87476e+03 -2.58725e+05 6.30406e+02 -1.44949e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53555e+04 -8.95932e+04 1.80215e+06 2.96295e+02 -4.99209e+02 Constr. rmsd 2.83658e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49627999 vol min/aver 0.361! load imb.: force 8.5% pme mesh/force 1.093 Step Time 49628000 99256.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52413e+03 2.46145e+04 1.79489e+04 2.07572e+02 3.53166e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61381e+04 -1.42072e+03 -2.60192e+05 6.38132e+02 -1.44010e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54892e+04 -8.85205e+04 1.80211e+06 2.97010e+02 7.86747e+02 Constr. rmsd 2.97239e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49628999 vol min/aver 0.349! load imb.: force 10.5% pme mesh/force 1.089 Step Time 49629000 99258.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51961e+03 2.38709e+04 1.77045e+04 1.71252e+02 3.50601e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62960e+04 -2.13306e+03 -2.59602e+05 6.22614e+02 -1.45044e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53972e+04 -8.96467e+04 1.80212e+06 2.96517e+02 8.60339e+01 Constr. rmsd 3.02108e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49629999 vol min/aver 0.332! load imb.: force 9.4% pme mesh/force 1.081 Step Time 49630000 99260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52443e+03 2.40648e+04 1.79822e+04 1.95764e+02 3.41759e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60650e+04 -2.45062e+03 -2.58832e+05 6.06206e+02 -1.44426e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51496e+04 -8.92768e+04 1.80218e+06 2.95193e+02 -2.77994e+01 Constr. rmsd 3.02703e-06 DD step 49630999 vol min/aver 0.316 load imb.: force 9.4% pme mesh/force 1.118 Step Time 49631000 99262.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46777e+03 2.44053e+04 1.78024e+04 1.82116e+02 3.41946e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61785e+04 -2.11150e+03 -2.59821e+05 6.15699e+02 -1.44861e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49357e+04 -8.99255e+04 1.80223e+06 2.94047e+02 1.12635e+02 Constr. rmsd 2.90874e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49631999 vol min/aver 0.341! load imb.: force 15.5% pme mesh/force 1.083 Step Time 49632000 99264.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57470e+03 2.43209e+04 1.79817e+04 1.93117e+02 3.47807e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59685e+04 -2.22770e+03 -2.59723e+05 5.71285e+02 -1.44863e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52466e+04 -8.96161e+04 1.80225e+06 2.95712e+02 5.05618e+01 Constr. rmsd 3.06086e-06 DD step 49632999 vol min/aver 0.317 load imb.: force 12.4% pme mesh/force 1.057 Step Time 49633000 99266.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34159e+03 2.41559e+04 1.78615e+04 2.04467e+02 3.43614e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58885e+04 -2.98576e+03 -2.58413e+05 5.52973e+02 -1.44958e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56934e+04 -8.92643e+04 1.80216e+06 2.98103e+02 -1.33041e+02 Constr. rmsd 3.01095e-06 DD step 49633999 vol min/aver 0.312 load imb.: force 12.5% pme mesh/force 1.096 Step Time 49634000 99268.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36577e+03 2.43422e+04 1.79098e+04 2.14781e+02 3.41791e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60448e+04 -2.70530e+03 -2.59256e+05 5.83477e+02 -1.45082e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55840e+04 -8.94984e+04 1.80216e+06 2.97517e+02 -5.36388e+02 Constr. rmsd 3.15639e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49634999 vol min/aver 0.310! load imb.: force 10.9% pme mesh/force 1.106 Step Time 49635000 99270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61332e+03 2.40757e+04 1.80706e+04 1.89442e+02 3.48318e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61404e+04 -2.11568e+03 -2.59307e+05 6.28214e+02 -1.44221e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52196e+04 -8.90018e+04 1.80205e+06 2.95567e+02 -9.80212e+01 Constr. rmsd 2.94497e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49635999 vol min/aver 0.321! load imb.: force 17.2% pme mesh/force 1.051 Step Time 49636000 99272.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64099e+03 2.43688e+04 1.79014e+04 2.19461e+02 3.45940e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61779e+04 -2.65134e+03 -2.58233e+05 6.28748e+02 -1.43488e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51677e+04 -8.83198e+04 1.80213e+06 2.95289e+02 -3.24676e+02 Constr. rmsd 3.26724e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49636999 vol min/aver 0.316! load imb.: force 9.9% pme mesh/force 1.116 Step Time 49637000 99274.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50463e+03 2.45561e+04 1.77347e+04 2.15223e+02 3.46569e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60327e+04 -1.92737e+03 -2.58571e+05 6.48859e+02 -1.43341e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55332e+04 -8.78077e+04 1.80226e+06 2.97246e+02 2.30832e+01 Constr. rmsd 2.96893e-06 DD step 49637999 vol min/aver 0.306 load imb.: force 10.6% pme mesh/force 1.079 Step Time 49638000 99276.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56903e+03 2.42790e+04 1.80849e+04 1.90520e+02 3.48202e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61142e+04 -2.65115e+03 -2.58168e+05 6.18080e+02 -1.43481e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52899e+04 -8.81914e+04 1.80222e+06 2.95943e+02 -6.55748e+01 Constr. rmsd 2.99574e-06 DD step 49638999 vol min/aver 0.311 load imb.: force 12.0% pme mesh/force 1.114 Step Time 49639000 99278.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56163e+03 2.43730e+04 1.79612e+04 1.91090e+02 3.46632e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59645e+04 -2.29654e+03 -2.58941e+05 6.23102e+02 -1.44097e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63060e+04 -8.77907e+04 1.80241e+06 3.01382e+02 2.03564e+02 Constr. rmsd 3.17317e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 49639999 vol min/aver 0.300! load imb.: force 10.9% pme mesh/force 1.080 Step Time 49640000 99280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52102e+03 2.45564e+04 1.79321e+04 1.85257e+02 3.37002e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59987e+04 -2.39440e+03 -2.58366e+05 6.28342e+02 -1.43569e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50891e+04 -8.84798e+04 1.80232e+06 2.94869e+02 -2.57383e+02 Constr. rmsd 2.93037e-06 DD step 49640999 vol min/aver 0.304 load imb.: force 9.4% pme mesh/force 1.079 Step Time 49641000 99282.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28020e+03 2.45163e+04 1.80175e+04 1.85201e+02 3.50284e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58505e+04 -2.38561e+03 -2.58630e+05 6.00513e+02 -1.44062e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52992e+04 -8.87630e+04 1.80244e+06 2.95993e+02 2.84497e+02 Constr. rmsd 3.09659e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49641999 vol min/aver 0.301! load imb.: force 14.5% pme mesh/force 1.063 Step Time 49642000 99284.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68886e+03 2.42872e+04 1.79634e+04 1.97287e+02 3.34809e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57583e+04 -2.81575e+03 -2.58728e+05 6.40972e+02 -1.44660e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58176e+04 -8.88424e+04 1.80242e+06 2.98768e+02 -4.96932e+02 Constr. rmsd 2.98221e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49642999 vol min/aver 0.306! load imb.: force 10.5% pme mesh/force 1.091 Step Time 49643000 99286.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44601e+03 2.45384e+04 1.79710e+04 1.90930e+02 3.52747e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57147e+04 -2.25975e+03 -2.58960e+05 5.69384e+02 -1.44262e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54195e+04 -8.88422e+04 1.80265e+06 2.96637e+02 4.64210e+02 Constr. rmsd 3.05839e-06 DD step 49643999 vol min/aver 0.293 load imb.: force 10.2% pme mesh/force 1.078 Step Time 49644000 99288.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57972e+03 2.43931e+04 1.79244e+04 1.65705e+02 3.40008e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57434e+04 -2.72777e+03 -2.58290e+05 6.02842e+02 -1.44208e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53181e+04 -8.88901e+04 1.80272e+06 2.96094e+02 -1.91708e+01 Constr. rmsd 2.93382e-06 DD step 49644999 vol min/aver 0.306 load imb.: force 11.2% pme mesh/force 1.088 Step Time 49645000 99290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59847e+03 2.41783e+04 1.77488e+04 1.72775e+02 3.47726e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58961e+04 -2.13626e+03 -2.58766e+05 5.86575e+02 -1.44244e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51983e+04 -8.90459e+04 1.80280e+06 2.95453e+02 -4.63050e+01 Constr. rmsd 2.94416e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49645999 vol min/aver 0.290! load imb.: force 9.5% pme mesh/force 1.122 Step Time 49646000 99292.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53941e+03 2.41632e+04 1.79527e+04 1.45033e+02 3.36501e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55741e+04 -1.35716e+03 -2.60351e+05 5.94195e+02 -1.45374e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47696e+04 -9.06046e+04 1.80277e+06 2.93158e+02 1.18643e+02 Constr. rmsd 2.99391e-06 DD step 49646999 vol min/aver 0.286 load imb.: force 9.6% pme mesh/force 1.096 Step Time 49647000 99294.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57269e+03 2.41960e+04 1.79135e+04 1.80743e+02 3.37137e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58979e+04 -2.01868e+03 -2.59977e+05 6.23560e+02 -1.45240e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45968e+04 -9.06428e+04 1.80278e+06 2.92233e+02 5.49168e+01 Constr. rmsd 2.97633e-06 DD step 49647999 vol min/aver 0.286 load imb.: force 10.9% pme mesh/force 1.060 Step Time 49648000 99296.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47146e+03 2.41384e+04 1.80252e+04 1.99727e+02 3.43530e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58851e+04 -2.47102e+03 -2.59179e+05 6.07898e+02 -1.44887e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49287e+04 -8.99579e+04 1.80275e+06 2.94010e+02 -1.46633e+02 Constr. rmsd 2.95958e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49648999 vol min/aver 0.311! load imb.: force 12.9% pme mesh/force 1.123 Step Time 49649000 99298.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26203e+03 2.37221e+04 1.79216e+04 1.88077e+02 3.38777e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60079e+04 -2.07403e+03 -2.60444e+05 5.93877e+02 -1.46435e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47885e+04 -9.16464e+04 1.80281e+06 2.93260e+02 -1.48918e+02 Constr. rmsd 2.98892e-06 DD step 49649999 vol min/aver 0.298 load imb.: force 10.4% pme mesh/force 1.077 Step Time 49650000 99300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47573e+03 2.39322e+04 1.78815e+04 1.99785e+02 3.41627e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59302e+04 -2.38250e+03 -2.59101e+05 6.01013e+02 -1.45047e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49512e+04 -9.00959e+04 1.80292e+06 2.94130e+02 1.97046e+02 Constr. rmsd 2.93577e-06 DD step 49650999 vol min/aver 0.302 load imb.: force 10.6% pme mesh/force 1.087 Step Time 49651000 99302.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36596e+03 2.44252e+04 1.77792e+04 1.79021e+02 3.38902e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59001e+04 -2.63425e+03 -2.58506e+05 6.22128e+02 -1.44480e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56564e+04 -8.88231e+04 1.80302e+06 2.97905e+02 -1.67093e+02 Constr. rmsd 3.09809e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49651999 vol min/aver 0.311! load imb.: force 12.4% pme mesh/force 1.066 Step Time 49652000 99304.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43808e+03 2.40387e+04 1.78263e+04 1.91643e+02 3.44562e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56725e+04 -1.69822e+03 -2.59592e+05 6.02296e+02 -1.45075e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51157e+04 -8.99595e+04 1.80314e+06 2.95011e+02 5.06253e+02 Constr. rmsd 3.01727e-06 DD step 49652999 vol min/aver 0.321 load imb.: force 10.1% pme mesh/force 1.074 Step Time 49653000 99306.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52495e+03 2.47003e+04 1.79007e+04 1.57418e+02 3.37467e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54012e+04 -2.23686e+03 -2.59205e+05 6.53330e+02 -1.44729e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48838e+04 -8.98452e+04 1.80319e+06 2.93770e+02 -5.76889e+02 Constr. rmsd 2.95242e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49653999 vol min/aver 0.288! load imb.: force 11.1% pme mesh/force 1.112 Step Time 49654000 99308.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53826e+03 2.39849e+04 1.79381e+04 1.66189e+02 3.38735e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57572e+04 -2.70868e+03 -2.59240e+05 6.22320e+02 -1.45554e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47672e+04 -9.07867e+04 1.80312e+06 2.93145e+02 2.14819e+02 Constr. rmsd 2.84475e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49654999 vol min/aver 0.283! load imb.: force 10.9% pme mesh/force 1.086 Step Time 49655000 99310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42536e+03 2.44452e+04 1.78306e+04 1.95799e+02 3.41175e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60836e+04 -2.66621e+03 -2.59224e+05 5.78304e+02 -1.44920e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48974e+04 -9.00221e+04 1.80313e+06 2.93842e+02 -2.86714e+02 Constr. rmsd 2.90162e-06 DD step 49655999 vol min/aver 0.284 load imb.: force 11.7% pme mesh/force 1.099 Step Time 49656000 99312.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37662e+03 2.39703e+04 1.79264e+04 1.70108e+02 3.48467e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60339e+04 -2.46413e+03 -2.58857e+05 5.62427e+02 -1.44797e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50903e+04 -8.97063e+04 1.80322e+06 2.94875e+02 7.70472e+01 Constr. rmsd 2.91932e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49656999 vol min/aver 0.278! load imb.: force 11.0% pme mesh/force 1.073 Step Time 49657000 99314.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41733e+03 2.39944e+04 1.79796e+04 2.04299e+02 3.40935e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58199e+04 -2.40387e+03 -2.59365e+05 6.32081e+02 -1.45312e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43978e+04 -9.09147e+04 1.80324e+06 2.91168e+02 8.83487e+01 Constr. rmsd 2.87010e-06 DD step 49657999 vol min/aver 0.303 load imb.: force 10.6% pme mesh/force 1.122 Step Time 49658000 99316.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56943e+03 2.41063e+04 1.78833e+04 1.86983e+02 3.40071e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60322e+04 -2.09191e+03 -2.59460e+05 6.12879e+02 -1.44760e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47706e+04 -8.99890e+04 1.80331e+06 2.93164e+02 -1.00907e+02 Constr. rmsd 3.10638e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49658999 vol min/aver 0.314! load imb.: force 10.1% pme mesh/force 1.105 Step Time 49659000 99318.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44041e+03 2.44313e+04 1.77338e+04 1.80787e+02 3.39133e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56988e+04 -2.66192e+03 -2.58391e+05 5.97646e+02 -1.44579e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52886e+04 -8.92899e+04 1.80337e+06 2.95936e+02 1.84372e+02 Constr. rmsd 3.02244e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49659999 vol min/aver 0.329! load imb.: force 15.0% pme mesh/force 1.078 Step Time 49660000 99320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46653e+03 2.44656e+04 1.80911e+04 1.87822e+02 3.37934e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57368e+04 -2.02724e+03 -2.59306e+05 5.95732e+02 -1.44410e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50406e+04 -8.93696e+04 1.80331e+06 2.94609e+02 1.19966e+02 Constr. rmsd 2.95261e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49660999 vol min/aver 0.307! load imb.: force 10.5% pme mesh/force 1.114 Step Time 49661000 99322.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56082e+03 2.43702e+04 1.79010e+04 1.94121e+02 3.32247e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56905e+04 -2.40468e+03 -2.58866e+05 6.30386e+02 -1.44601e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49448e+04 -8.96566e+04 1.80344e+06 2.94096e+02 -3.77583e+02 Constr. rmsd 2.93585e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49661999 vol min/aver 0.310! load imb.: force 11.6% pme mesh/force 1.056 Step Time 49662000 99324.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48531e+03 2.44036e+04 1.78818e+04 1.82678e+02 3.34914e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59151e+04 -2.68015e+03 -2.59075e+05 6.03617e+02 -1.44934e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56789e+04 -8.92547e+04 1.80347e+06 2.98025e+02 -2.81735e+02 Constr. rmsd 2.97361e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49662999 vol min/aver 0.303! load imb.: force 14.2% pme mesh/force 1.041 Step Time 49663000 99326.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70067e+03 2.44598e+04 1.78758e+04 2.02990e+02 3.46076e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59300e+04 -2.28601e+03 -2.58945e+05 5.82458e+02 -1.44019e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53061e+04 -8.87129e+04 1.80352e+06 2.96030e+02 9.94461e+01 Constr. rmsd 2.96399e-06 DD step 49663999 vol min/aver 0.298 load imb.: force 10.8% pme mesh/force 1.083 Step Time 49664000 99328.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52981e+03 2.47172e+04 1.79532e+04 1.75119e+02 3.49525e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59136e+04 -1.96591e+03 -2.59785e+05 6.05504e+02 -1.44361e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54967e+04 -8.88642e+04 1.80359e+06 2.97050e+02 -5.25722e+00 Constr. rmsd 2.89992e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49664999 vol min/aver 0.315! load imb.: force 10.9% pme mesh/force 1.093 Step Time 49665000 99330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56477e+03 2.41696e+04 1.79552e+04 1.61178e+02 3.43214e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58067e+04 -2.42035e+03 -2.58943e+05 5.96787e+02 -1.44677e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51140e+04 -8.95626e+04 1.80348e+06 2.95002e+02 4.08329e+02 Constr. rmsd 2.89937e-06 DD step 49665999 vol min/aver 0.334 load imb.: force 11.0% pme mesh/force 1.040 Step Time 49666000 99332.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35355e+03 2.41097e+04 1.78004e+04 1.71800e+02 3.41805e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60018e+04 -2.26969e+03 -2.59667e+05 6.05297e+02 -1.45476e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45520e+04 -9.09238e+04 1.80356e+06 2.91993e+02 3.53920e+02 Constr. rmsd 2.89088e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49666999 vol min/aver 0.330! load imb.: force 8.3% pme mesh/force 1.065 Step Time 49667000 99334.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52312e+03 2.42449e+04 1.79029e+04 1.53636e+02 3.49810e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58060e+04 -2.55413e+03 -2.58842e+05 5.75471e+02 -1.44692e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48534e+04 -8.98385e+04 1.80362e+06 2.93607e+02 -1.28332e+02 Constr. rmsd 2.92363e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 49667999 vol min/aver 0.371! load imb.: force 15.4% pme mesh/force 1.083 Step Time 49668000 99336.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42323e+03 2.45246e+04 1.80226e+04 1.75387e+02 3.43836e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59683e+04 -2.43773e+03 -2.58896e+05 6.08302e+02 -1.44172e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56973e+04 -8.84752e+04 1.80364e+06 2.98124e+02 -1.29691e+02 Constr. rmsd 3.01792e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49668999 vol min/aver 0.330! load imb.: force 10.9% pme mesh/force 1.078 Step Time 49669000 99338.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56554e+03 2.43639e+04 1.78559e+04 2.13723e+02 3.43730e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59022e+04 -2.46062e+03 -2.59033e+05 6.19337e+02 -1.44535e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59092e+04 -8.86262e+04 1.80365e+06 2.99258e+02 -8.39890e+01 Constr. rmsd 2.98061e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49669999 vol min/aver 0.343! load imb.: force 9.2% pme mesh/force 1.092 Step Time 49670000 99340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64690e+03 2.45005e+04 1.77248e+04 1.76807e+02 3.46893e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57652e+04 -2.32071e+03 -2.58928e+05 6.59249e+02 -1.44306e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50849e+04 -8.92215e+04 1.80367e+06 2.94846e+02 -7.82450e+01 Constr. rmsd 2.95015e-06 DD step 49670999 vol min/aver 0.335 load imb.: force 10.7% pme mesh/force 1.112 Step Time 49671000 99342.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50113e+03 2.42360e+04 1.79655e+04 2.21321e+02 3.31634e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57206e+04 -2.34384e+03 -2.59256e+05 6.10723e+02 -1.45028e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.39239e+04 -9.11039e+04 1.80384e+06 2.88632e+02 -2.68567e+02 Constr. rmsd 2.87453e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49671999 vol min/aver 0.295! load imb.: force 15.8% pme mesh/force 1.077 Step Time 49672000 99344.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50705e+03 2.39531e+04 1.77437e+04 1.73491e+02 3.42051e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59680e+04 -1.84560e+03 -2.60403e+05 5.75862e+02 -1.45907e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49410e+04 -9.09657e+04 1.80391e+06 2.94076e+02 3.11543e+02 Constr. rmsd 3.02385e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49672999 vol min/aver 0.297! load imb.: force 9.8% pme mesh/force 1.087 Step Time 49673000 99346.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36170e+03 2.41236e+04 1.78498e+04 1.77991e+02 3.35732e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57194e+04 -2.01486e+03 -2.60237e+05 6.40632e+02 -1.46021e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45060e+04 -9.15151e+04 1.80405e+06 2.91747e+02 5.86006e+02 Constr. rmsd 2.90328e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49673999 vol min/aver 0.292! load imb.: force 11.3% pme mesh/force 1.087 Step Time 49674000 99348.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53468e+03 2.42100e+04 1.80158e+04 1.81001e+02 3.42358e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59431e+04 -1.68539e+03 -2.60371e+05 6.33387e+02 -1.45115e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52375e+04 -8.98776e+04 1.80420e+06 2.95663e+02 3.28723e+02 Constr. rmsd 2.88578e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49674999 vol min/aver 0.320! load imb.: force 16.7% pme mesh/force 1.068 Step Time 49675000 99350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62080e+03 2.42889e+04 1.80866e+04 1.81963e+02 3.43383e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57973e+04 -2.83318e+03 -2.58237e+05 6.15218e+02 -1.44046e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58162e+04 -8.82297e+04 1.80414e+06 2.98761e+02 1.33150e+02 Constr. rmsd 3.01636e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 49675999 vol min/aver 0.308! load imb.: force 10.6% pme mesh/force 1.078 Step Time 49676000 99352.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55228e+03 2.48281e+04 1.79047e+04 1.63843e+02 3.46593e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59382e+04 -2.02019e+03 -2.59465e+05 5.80164e+02 -1.44052e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54102e+04 -8.86413e+04 1.80409e+06 2.96587e+02 1.38209e+02 Constr. rmsd 3.06554e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 49676999 vol min/aver 0.313! load imb.: force 12.6% pme mesh/force 1.062 Step Time 49677000 99354.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48969e+03 2.41698e+04 1.78608e+04 1.77308e+02 3.42860e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58354e+04 -2.14233e+03 -2.59743e+05 6.03603e+02 -1.45321e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48917e+04 -9.04290e+04 1.80403e+06 2.93812e+02 2.21166e+02 Constr. rmsd 2.95305e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 49677999 vol min/aver 0.316! load imb.: force 8.7% pme mesh/force 1.103 Step Time 49678000 99356.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42984e+03 2.41561e+04 1.79974e+04 1.88313e+02 3.38516e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57412e+04 -1.04782e+03 -2.60589e+05 5.88460e+02 -1.45150e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46260e+04 -9.05240e+04 1.80411e+06 2.92390e+02 1.22335e+02 Constr. rmsd 2.91573e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49678999 vol min/aver 0.334! load imb.: force 9.2% pme mesh/force 1.097 Step Time 49679000 99358.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32769e+03 2.41912e+04 1.78887e+04 1.90605e+02 3.48861e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60463e+04 -1.91793e+03 -2.59761e+05 6.39038e+02 -1.44907e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44453e+04 -9.04613e+04 1.80402e+06 2.91423e+02 -6.46667e+01 Constr. rmsd 2.91816e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49679999 vol min/aver 0.325! load imb.: force 11.0% pme mesh/force 1.056 Step Time 49680000 99360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46488e+03 2.41407e+04 1.79104e+04 1.54329e+02 3.32427e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60950e+04 -1.50886e+03 -2.60420e+05 5.95508e+02 -1.45244e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55412e+04 -8.97030e+04 1.80409e+06 2.97288e+02 -3.68213e+02 Constr. rmsd 3.04957e-06 DD step 49680999 vol min/aver 0.340 load imb.: force 8.5% pme mesh/force 1.077 Step Time 49681000 99362.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47422e+03 2.40727e+04 1.78202e+04 1.99910e+02 3.43365e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60802e+04 -1.63851e+03 -2.60482e+05 6.17079e+02 -1.45423e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47016e+04 -9.07211e+04 1.80396e+06 2.92794e+02 5.55239e+01 Constr. rmsd 2.89095e-06 DD step 49681999 vol min/aver 0.305 load imb.: force 9.1% pme mesh/force 1.099 Step Time 49682000 99364.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57856e+03 2.43898e+04 1.78788e+04 1.96702e+02 3.32379e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56819e+04 -1.83220e+03 -2.59585e+05 6.15963e+02 -1.44752e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50537e+04 -8.96983e+04 1.80412e+06 2.94679e+02 -4.16772e+02 Constr. rmsd 3.10439e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49682999 vol min/aver 0.309! load imb.: force 9.3% pme mesh/force 1.078 Step Time 49683000 99366.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58749e+03 2.45348e+04 1.77671e+04 1.22468e+02 3.43434e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58510e+04 -2.32268e+03 -2.59036e+05 6.30841e+02 -1.44431e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52336e+04 -8.91971e+04 1.80427e+06 2.95642e+02 -8.72789e+01 Constr. rmsd 3.07009e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49683999 vol min/aver 0.325! load imb.: force 10.6% pme mesh/force 1.050 Step Time 49684000 99368.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33694e+03 2.48486e+04 1.79327e+04 1.62646e+02 3.38243e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57897e+04 -2.56792e+03 -2.58578e+05 6.19466e+02 -1.44074e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48561e+04 -8.92178e+04 1.80428e+06 2.93621e+02 4.38059e+02 Constr. rmsd 3.02861e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49684999 vol min/aver 0.324! load imb.: force 11.0% pme mesh/force 1.111 Step Time 49685000 99370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31317e+03 2.39922e+04 1.80041e+04 2.11201e+02 3.40999e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57440e+04 -2.21516e+03 -2.59399e+05 6.08162e+02 -1.45332e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47700e+04 -9.05616e+04 1.80413e+06 2.93161e+02 3.70410e+02 Constr. rmsd 2.94324e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49685999 vol min/aver 0.294! load imb.: force 12.4% pme mesh/force 1.077 Step Time 49686000 99372.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44162e+03 2.44945e+04 1.77781e+04 1.87468e+02 3.37211e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58561e+04 -2.09248e+03 -2.59291e+05 6.52680e+02 -1.44601e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53534e+04 -8.92473e+04 1.80417e+06 2.96283e+02 1.75508e+01 Constr. rmsd 3.01362e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49686999 vol min/aver 0.312! load imb.: force 7.9% pme mesh/force 1.075 Step Time 49687000 99374.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64392e+03 2.40349e+04 1.79163e+04 2.17820e+02 3.37751e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57685e+04 -2.89609e+03 -2.58403e+05 5.94273e+02 -1.44745e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44765e+04 -9.02689e+04 1.80436e+06 2.91589e+02 -5.20691e+02 Constr. rmsd 2.98387e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49687999 vol min/aver 0.301! load imb.: force 9.9% pme mesh/force 1.052 Step Time 49688000 99376.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55659e+03 2.44311e+04 1.78905e+04 1.89982e+02 3.44012e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59015e+04 -2.03268e+03 -2.59141e+05 6.39685e+02 -1.44124e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54628e+04 -8.86612e+04 1.80443e+06 2.96869e+02 2.07849e+02 Constr. rmsd 2.99839e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49688999 vol min/aver 0.311! load imb.: force 10.3% pme mesh/force 1.092 Step Time 49689000 99378.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49210e+03 2.42146e+04 1.76943e+04 1.58114e+02 3.41330e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60260e+04 -2.51553e+03 -2.58250e+05 6.31725e+02 -1.44135e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53236e+04 -8.88117e+04 1.80438e+06 2.96123e+02 -1.78548e+01 Constr. rmsd 3.12716e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49689999 vol min/aver 0.321! load imb.: force 14.6% pme mesh/force 1.075 Step Time 49690000 99380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55365e+03 2.41408e+04 1.78895e+04 1.69847e+02 3.42444e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58528e+04 -2.28878e+03 -2.59242e+05 5.76474e+02 -1.44923e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53518e+04 -8.95712e+04 1.80449e+06 2.96274e+02 3.90712e+02 Constr. rmsd 2.82578e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49690999 vol min/aver 0.320! load imb.: force 9.1% pme mesh/force 1.101 Step Time 49691000 99382.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37840e+03 2.42601e+04 1.78047e+04 1.81419e+02 3.46436e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59017e+04 -1.91260e+03 -2.59328e+05 5.78800e+02 -1.44671e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49767e+04 -8.96943e+04 1.80453e+06 2.94267e+02 4.10530e+01 Constr. rmsd 2.93717e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49691999 vol min/aver 0.303! load imb.: force 13.4% pme mesh/force 1.059 Step Time 49692000 99384.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35077e+03 2.39393e+04 1.80782e+04 1.92855e+02 3.49045e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58452e+04 -2.48147e+03 -2.59008e+05 6.16940e+02 -1.44975e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50997e+04 -8.98756e+04 1.80447e+06 2.94925e+02 1.15952e+02 Constr. rmsd 3.05839e-06 DD step 49692999 vol min/aver 0.296 load imb.: force 9.6% pme mesh/force 1.088 Step Time 49693000 99386.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65540e+03 2.43953e+04 1.79996e+04 1.60615e+02 3.31058e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58323e+04 -2.34024e+03 -2.58649e+05 6.26281e+02 -1.44009e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48914e+04 -8.91177e+04 1.80449e+06 2.93810e+02 -2.58110e+02 Constr. rmsd 2.98247e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49693999 vol min/aver 0.311! load imb.: force 11.0% pme mesh/force 1.087 Step Time 49694000 99388.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46077e+03 2.40870e+04 1.79955e+04 1.93042e+02 3.42379e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57188e+04 -1.79259e+03 -2.59230e+05 6.42315e+02 -1.44502e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56459e+04 -8.88558e+04 1.80454e+06 2.97849e+02 3.43665e+02 Constr. rmsd 3.03389e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49694999 vol min/aver 0.311! load imb.: force 9.2% pme mesh/force 1.095 Step Time 49695000 99390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49251e+03 2.40653e+04 1.79184e+04 1.91469e+02 3.45930e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58782e+04 -2.47031e+03 -2.58630e+05 6.22643e+02 -1.44472e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53869e+04 -8.90850e+04 1.80466e+06 2.96463e+02 1.01704e+02 Constr. rmsd 2.97819e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49695999 vol min/aver 0.308! load imb.: force 11.8% pme mesh/force 1.058 Step Time 49696000 99392.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44866e+03 2.42376e+04 1.79631e+04 1.72707e+02 3.36414e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59825e+04 -2.14717e+03 -2.59327e+05 6.24789e+02 -1.44680e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48775e+04 -8.98030e+04 1.80465e+06 2.93736e+02 9.68135e+01 Constr. rmsd 2.88271e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49696999 vol min/aver 0.311! load imb.: force 9.8% pme mesh/force 1.099 Step Time 49697000 99394.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53404e+03 2.41553e+04 1.79157e+04 1.64016e+02 3.41780e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57358e+04 -2.23662e+03 -2.58607e+05 5.70751e+02 -1.44350e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51859e+04 -8.91642e+04 1.80472e+06 2.95387e+02 -1.12866e+02 Constr. rmsd 2.88307e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49697999 vol min/aver 0.302! load imb.: force 10.6% pme mesh/force 1.069 Step Time 49698000 99396.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49154e+03 2.39622e+04 1.80663e+04 1.85008e+02 3.35675e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59335e+04 -2.46612e+03 -2.58750e+05 6.03973e+02 -1.44617e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53026e+04 -8.93140e+04 1.80466e+06 2.96012e+02 -1.57623e+02 Constr. rmsd 3.07827e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49698999 vol min/aver 0.300! load imb.: force 14.6% pme mesh/force 1.069 Step Time 49699000 99398.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57305e+03 2.48577e+04 1.80276e+04 1.76611e+02 3.54813e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62112e+04 -2.02932e+03 -2.58941e+05 5.56401e+02 -1.43020e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61115e+04 -8.69085e+04 1.80488e+06 3.00341e+02 3.78026e+02 Constr. rmsd 3.01572e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49699999 vol min/aver 0.305! load imb.: force 13.1% pme mesh/force 1.070 Step Time 49700000 99400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54028e+03 2.44041e+04 1.79967e+04 1.78171e+02 3.39882e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60554e+04 -1.61249e+03 -2.59931e+05 6.10449e+02 -1.44360e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57569e+04 -8.86030e+04 1.80487e+06 2.98443e+02 -5.83202e+02 Constr. rmsd 3.12536e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49700999 vol min/aver 0.323! load imb.: force 12.1% pme mesh/force 1.065 Step Time 49701000 99402.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52511e+03 2.42872e+04 1.79115e+04 1.70081e+02 3.46179e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60390e+04 -1.82465e+03 -2.59539e+05 6.28375e+02 -1.44340e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55901e+04 -8.87504e+04 1.80482e+06 2.97550e+02 -3.62458e+01 Constr. rmsd 3.02826e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49701999 vol min/aver 0.326! load imb.: force 11.1% pme mesh/force 1.084 Step Time 49702000 99404.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37379e+03 2.41452e+04 1.80182e+04 2.12391e+02 3.44907e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60691e+04 -2.35921e+03 -2.58853e+05 5.94283e+02 -1.44350e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57953e+04 -8.85547e+04 1.80480e+06 2.98648e+02 1.58862e+02 Constr. rmsd 3.19651e-06 DD step 49702999 vol min/aver 0.303 load imb.: force 10.2% pme mesh/force 1.089 Step Time 49703000 99406.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49245e+03 2.40660e+04 1.80992e+04 1.72762e+02 3.45998e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60571e+04 -2.05728e+03 -2.59141e+05 5.79763e+02 -1.44271e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57418e+04 -8.85297e+04 1.80494e+06 2.98362e+02 3.01739e+02 Constr. rmsd 2.93161e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49703999 vol min/aver 0.302! load imb.: force 10.6% pme mesh/force 1.131 Step Time 49704000 99408.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39839e+03 2.41032e+04 1.79459e+04 1.79026e+02 3.42724e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60912e+04 -1.91760e+03 -2.59381e+05 6.25086e+02 -1.44528e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52422e+04 -8.92862e+04 1.80509e+06 2.95688e+02 3.49952e+02 Constr. rmsd 2.99794e-06 DD step 49704999 vol min/aver 0.313 load imb.: force 10.7% pme mesh/force 1.109 Step Time 49705000 99410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51195e+03 2.41944e+04 1.78852e+04 1.41536e+02 3.52545e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57186e+04 -2.44017e+03 -2.59058e+05 6.05247e+02 -1.44916e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50861e+04 -8.98298e+04 1.80517e+06 2.94853e+02 2.96402e+02 Constr. rmsd 3.00307e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49705999 vol min/aver 0.314! load imb.: force 9.2% pme mesh/force 1.098 Step Time 49706000 99412.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45778e+03 2.42420e+04 1.80229e+04 1.68143e+02 3.45456e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58063e+04 -2.27336e+03 -2.59954e+05 6.55088e+02 -1.45421e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54127e+04 -9.00082e+04 1.80517e+06 2.96601e+02 -6.12401e+00 Constr. rmsd 3.13174e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49706999 vol min/aver 0.322! load imb.: force 8.9% pme mesh/force 1.085 Step Time 49707000 99414.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50211e+03 2.40565e+04 1.77881e+04 2.05438e+02 3.58430e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59135e+04 -2.33926e+03 -2.59268e+05 5.71962e+02 -1.44986e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53372e+04 -8.96483e+04 1.80503e+06 2.96197e+02 8.60160e+01 Constr. rmsd 2.93033e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49707999 vol min/aver 0.326! load imb.: force 11.9% pme mesh/force 1.072 Step Time 49708000 99416.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39008e+03 2.42152e+04 1.79428e+04 2.24993e+02 3.45444e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56075e+04 -2.36714e+03 -2.58894e+05 6.04304e+02 -1.44822e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48658e+04 -8.99562e+04 1.80510e+06 2.93673e+02 -3.16439e+02 Constr. rmsd 2.93949e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49708999 vol min/aver 0.313! load imb.: force 8.8% pme mesh/force 1.092 Step Time 49709000 99418.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33709e+03 2.39386e+04 1.78484e+04 2.07446e+02 3.43600e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59221e+04 -2.76108e+03 -2.58448e+05 6.28967e+02 -1.44891e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50776e+04 -8.98130e+04 1.80519e+06 2.94807e+02 1.19935e+02 Constr. rmsd 2.93037e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49709999 vol min/aver 0.335! load imb.: force 14.4% pme mesh/force 1.082 Step Time 49710000 99420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47476e+03 2.40844e+04 1.79303e+04 1.95160e+02 3.39607e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60102e+04 -2.64081e+03 -2.58820e+05 6.00484e+02 -1.44769e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52508e+04 -8.95184e+04 1.80526e+06 2.95734e+02 -2.82600e+02 Constr. rmsd 3.12823e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49710999 vol min/aver 0.342! load imb.: force 9.3% pme mesh/force 1.080 Step Time 49711000 99422.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40632e+03 2.47040e+04 1.80719e+04 1.86389e+02 3.46539e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61864e+04 -2.60913e+03 -2.59217e+05 6.32935e+02 -1.44173e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51776e+04 -8.89951e+04 1.80546e+06 2.95342e+02 2.02966e+02 Constr. rmsd 2.97450e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49711999 vol min/aver 0.345! load imb.: force 8.2% pme mesh/force 1.080 Step Time 49712000 99424.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62284e+03 2.42009e+04 1.80056e+04 1.74450e+02 3.50083e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65050e+04 -2.01874e+03 -2.59529e+05 6.29701e+02 -1.43909e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55859e+04 -8.83228e+04 1.80543e+06 2.97528e+02 2.81336e+02 Constr. rmsd 3.06171e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49712999 vol min/aver 0.322! load imb.: force 9.0% pme mesh/force 1.130 Step Time 49713000 99426.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35869e+03 2.43280e+04 1.79663e+04 1.64164e+02 3.49694e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61317e+04 -2.38670e+03 -2.58747e+05 6.48606e+02 -1.44039e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54067e+04 -8.86323e+04 1.80542e+06 2.96569e+02 4.67177e+02 Constr. rmsd 3.11502e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49713999 vol min/aver 0.322! load imb.: force 12.7% pme mesh/force 1.078 Step Time 49714000 99428.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43606e+03 2.43446e+04 1.80515e+04 2.06309e+02 3.50849e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60395e+04 -1.47243e+03 -2.59731e+05 6.24438e+02 -1.43993e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56642e+04 -8.83284e+04 1.80550e+06 2.97947e+02 3.13160e+02 Constr. rmsd 2.88266e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49714999 vol min/aver 0.325! load imb.: force 9.7% pme mesh/force 1.101 Step Time 49715000 99430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59844e+03 2.41389e+04 1.79907e+04 1.56036e+02 3.36778e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58703e+04 -1.37880e+03 -2.59979e+05 6.36032e+02 -1.44599e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45605e+04 -9.00390e+04 1.80546e+06 2.92039e+02 3.59281e+01 Constr. rmsd 2.92871e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49715999 vol min/aver 0.330! load imb.: force 10.5% pme mesh/force 1.107 Step Time 49716000 99432.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57405e+03 2.42393e+04 1.80465e+04 1.90429e+02 3.46280e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60241e+04 -2.07115e+03 -2.59308e+05 5.93402e+02 -1.44248e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48853e+04 -8.93629e+04 1.80553e+06 2.93777e+02 2.23417e+02 Constr. rmsd 2.95419e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49716999 vol min/aver 0.305! load imb.: force 10.0% pme mesh/force 1.096 Step Time 49717000 99434.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61981e+03 2.40758e+04 1.79499e+04 1.87528e+02 3.36872e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61319e+04 -2.46815e+03 -2.58830e+05 6.17666e+02 -1.44347e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50704e+04 -8.92764e+04 1.80545e+06 2.94769e+02 -1.54800e+02 Constr. rmsd 2.91387e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49717999 vol min/aver 0.292! load imb.: force 9.3% pme mesh/force 1.110 Step Time 49718000 99436.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44059e+03 2.42262e+04 1.79997e+04 1.77364e+02 3.48085e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62700e+04 -2.15171e+03 -2.60125e+05 5.58487e+02 -1.45124e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42585e+04 -9.08651e+04 1.80558e+06 2.90423e+02 1.88847e+02 Constr. rmsd 2.84337e-06 DD step 49718999 vol min/aver 0.301 load imb.: force 12.3% pme mesh/force 1.077 Step Time 49719000 99438.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53568e+03 2.43347e+04 1.79072e+04 1.87475e+02 3.39709e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62510e+04 -2.75646e+03 -2.58772e+05 6.18374e+02 -1.44297e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47489e+04 -8.95484e+04 1.80556e+06 2.93048e+02 2.27246e+00 Constr. rmsd 2.96508e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49719999 vol min/aver 0.290! load imb.: force 8.5% pme mesh/force 1.086 Step Time 49720000 99440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41025e+03 2.46235e+04 1.79793e+04 1.71039e+02 3.54385e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61491e+04 -2.15180e+03 -2.59686e+05 6.81238e+02 -1.44280e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57598e+04 -8.85202e+04 1.80569e+06 2.98458e+02 5.62063e+02 Constr. rmsd 2.95283e-06 DD step 49720999 vol min/aver 0.286 load imb.: force 13.3% pme mesh/force 1.071 Step Time 49721000 99442.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46008e+03 2.41687e+04 1.79538e+04 2.12563e+02 3.37555e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.63903e+04 -2.44448e+03 -2.59382e+05 6.19820e+02 -1.44645e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50151e+04 -8.96300e+04 1.80574e+06 2.94472e+02 -4.02027e+02 Constr. rmsd 2.94630e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 49721999 vol min/aver 0.296! load imb.: force 11.4% pme mesh/force 1.102 Step Time 49722000 99444.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29755e+03 2.38158e+04 1.78183e+04 1.44731e+02 3.46551e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60388e+04 -2.50028e+03 -2.59359e+05 6.26149e+02 -1.45653e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46043e+04 -9.10486e+04 1.80576e+06 2.92273e+02 3.41106e+02 Constr. rmsd 3.04760e-06 DD step 49722999 vol min/aver 0.303 load imb.: force 11.6% pme mesh/force 1.115 Step Time 49723000 99446.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51859e+03 2.40775e+04 1.79181e+04 1.67885e+02 3.42132e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61359e+04 -2.21936e+03 -2.59829e+05 5.72801e+02 -1.45237e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53782e+04 -8.98584e+04 1.80586e+06 2.96416e+02 1.23631e+02 Constr. rmsd 2.97332e-06 DD step 49723999 vol min/aver 0.290 load imb.: force 9.6% pme mesh/force 1.096 Step Time 49724000 99448.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49089e+03 2.41854e+04 1.80236e+04 2.16743e+02 3.37633e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59121e+04 -1.95137e+03 -2.59532e+05 6.40795e+02 -1.44638e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58515e+04 -8.87865e+04 1.80588e+06 2.98949e+02 1.23280e+02 Constr. rmsd 3.00769e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49724999 vol min/aver 0.303! load imb.: force 12.0% pme mesh/force 1.069 Step Time 49725000 99450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43679e+03 2.45384e+04 1.80393e+04 1.54651e+02 3.38158e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60912e+04 -2.89206e+03 -2.57751e+05 5.82943e+02 -1.43418e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57474e+04 -8.76704e+04 1.80575e+06 2.98392e+02 8.73461e+01 Constr. rmsd 3.01766e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 49725999 vol min/aver 0.343! load imb.: force 12.8% pme mesh/force 1.043 Step Time 49726000 99452.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56674e+03 2.41499e+04 1.79571e+04 1.83725e+02 3.52719e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.64054e+04 -2.15534e+03 -2.59474e+05 6.12432e+02 -1.44226e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61646e+04 -8.80619e+04 1.80588e+06 3.00625e+02 3.57535e+02 Constr. rmsd 3.02389e-06 DD step 49726999 vol min/aver 0.357 load imb.: force 9.6% pme mesh/force 1.077 Step Time 49727000 99454.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54052e+03 2.45078e+04 1.78419e+04 2.01529e+02 3.44436e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60879e+04 -2.16554e+03 -2.59582e+05 6.08174e+02 -1.44515e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51545e+04 -8.93610e+04 1.80593e+06 2.95218e+02 1.67398e+02 Constr. rmsd 2.83267e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49727999 vol min/aver 0.335! load imb.: force 9.2% pme mesh/force 1.096 Step Time 49728000 99456.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46392e+03 2.40000e+04 1.77689e+04 1.95700e+02 3.32336e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61594e+04 -2.53558e+03 -2.59121e+05 6.03655e+02 -1.45142e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57707e+04 -8.93713e+04 1.80603e+06 2.98517e+02 -2.43305e+02 Constr. rmsd 3.00909e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49728999 vol min/aver 0.331! load imb.: force 9.3% pme mesh/force 1.085 Step Time 49729000 99458.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44563e+03 2.39828e+04 1.79264e+04 1.70814e+02 3.42604e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59964e+04 -3.79756e+03 -2.57718e+05 6.13369e+02 -1.44954e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56601e+04 -8.92940e+04 1.80606e+06 2.97925e+02 -3.41117e+02 Constr. rmsd 3.02228e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49729999 vol min/aver 0.341! load imb.: force 9.4% pme mesh/force 1.083 Step Time 49730000 99460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60585e+03 2.42397e+04 1.77844e+04 1.80681e+02 3.45134e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59853e+04 -2.53600e+03 -2.58431e+05 6.18915e+02 -1.44101e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57785e+04 -8.83225e+04 1.80613e+06 2.98558e+02 -2.56297e+01 Constr. rmsd 3.11781e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49730999 vol min/aver 0.326! load imb.: force 8.7% pme mesh/force 1.129 Step Time 49731000 99462.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45039e+03 2.45465e+04 1.78468e+04 2.07678e+02 3.44826e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62396e+04 -2.65086e+03 -2.58975e+05 5.81072e+02 -1.44306e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59444e+04 -8.83613e+04 1.80607e+06 2.99447e+02 2.08396e+02 Constr. rmsd 3.01893e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49731999 vol min/aver 0.315! load imb.: force 10.9% pme mesh/force 1.065 Step Time 49732000 99464.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49805e+03 2.44154e+04 1.79305e+04 1.64085e+02 3.46099e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59806e+04 -2.40635e+03 -2.59059e+05 6.12853e+02 -1.44403e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54529e+04 -8.89504e+04 1.80604e+06 2.96816e+02 -2.05811e+02 Constr. rmsd 3.08385e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49732999 vol min/aver 0.322! load imb.: force 12.4% pme mesh/force 1.121 Step Time 49733000 99466.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61682e+03 2.47147e+04 1.77648e+04 1.87649e+02 3.45592e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.65070e+04 -2.42930e+03 -2.59603e+05 6.05440e+02 -1.44180e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52274e+04 -8.89528e+04 1.80617e+06 2.95609e+02 3.40923e+00 Constr. rmsd 2.84008e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 49733999 vol min/aver 0.304! load imb.: force 14.3% pme mesh/force 1.086 Step Time 49734000 99468.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45964e+03 2.41787e+04 1.78856e+04 1.91455e+02 3.39920e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60981e+04 -2.16670e+03 -2.59774e+05 6.01482e+02 -1.45126e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51740e+04 -8.99520e+04 1.80611e+06 2.95323e+02 1.01113e+02 Constr. rmsd 3.02714e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49734999 vol min/aver 0.320! load imb.: force 9.9% pme mesh/force 1.091 Step Time 49735000 99470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43978e+03 2.43762e+04 1.79113e+04 1.49469e+02 3.41168e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61682e+04 -2.41907e+03 -2.59185e+05 6.40163e+02 -1.44507e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42957e+04 -9.02116e+04 1.80623e+06 2.90622e+02 -2.91943e+01 Constr. rmsd 2.97970e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49735999 vol min/aver 0.302! load imb.: force 10.7% pme mesh/force 1.078 Step Time 49736000 99472.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47050e+03 2.41502e+04 1.81502e+04 1.72959e+02 3.46799e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59481e+04 -2.06684e+03 -2.59490e+05 6.51094e+02 -1.44546e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59530e+04 -8.85929e+04 1.80625e+06 2.99493e+02 2.13732e+02 Constr. rmsd 3.07412e-06 DD step 49736999 vol min/aver 0.315 load imb.: force 9.6% pme mesh/force 1.063 Step Time 49737000 99474.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59441e+03 2.39868e+04 1.79304e+04 2.11492e+02 3.38711e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61716e+04 -2.93951e+03 -2.58480e+05 6.16377e+02 -1.44521e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60545e+04 -8.84664e+04 1.80632e+06 3.00036e+02 3.80091e+01 Constr. rmsd 3.07628e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49737999 vol min/aver 0.313! load imb.: force 10.5% pme mesh/force 1.095 Step Time 49738000 99476.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46650e+03 2.41401e+04 1.79814e+04 2.00368e+02 3.56298e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62643e+04 -2.95126e+03 -2.58665e+05 6.33372e+02 -1.44367e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59139e+04 -8.84534e+04 1.80647e+06 2.99283e+02 4.63290e+02 Constr. rmsd 3.04284e-06 DD step 49738999 vol min/aver 0.290 load imb.: force 13.6% pme mesh/force 1.056 Step Time 49739000 99478.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44643e+03 2.42140e+04 1.81871e+04 1.86097e+02 3.48934e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61487e+04 -2.17067e+03 -2.59471e+05 5.91294e+02 -1.44379e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59208e+04 -8.84578e+04 1.80647e+06 2.99320e+02 2.48507e+02 Constr. rmsd 3.00014e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 49739999 vol min/aver 0.292! load imb.: force 10.3% pme mesh/force 1.075 Step Time 49740000 99480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49900e+03 2.47594e+04 1.80518e+04 2.05206e+02 3.39274e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61070e+04 -2.24512e+03 -2.58781e+05 5.95130e+02 -1.43415e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60558e+04 -8.73596e+04 1.80641e+06 3.00043e+02 1.58716e+01 Constr. rmsd 3.04322e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49740999 vol min/aver 0.299! load imb.: force 8.5% pme mesh/force 1.095 Step Time 49741000 99482.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41603e+03 2.43167e+04 1.76936e+04 1.85722e+02 3.48889e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61872e+04 -3.15821e+03 -2.58308e+05 6.12758e+02 -1.44566e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56762e+04 -8.88894e+04 1.80661e+06 2.98011e+02 2.23525e+02 Constr. rmsd 3.00107e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49741999 vol min/aver 0.284! load imb.: force 13.9% pme mesh/force 1.103 Step Time 49742000 99484.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69740e+03 2.39647e+04 1.79738e+04 1.61630e+02 3.42122e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60633e+04 -1.98647e+03 -2.59356e+05 6.39157e+02 -1.44421e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62060e+04 -8.82147e+04 1.80663e+06 3.00847e+02 -2.01774e+02 Constr. rmsd 3.07622e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 49742999 vol min/aver 0.308! load imb.: force 9.3% pme mesh/force 1.062 Step Time 49743000 99486.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55452e+03 2.48797e+04 1.79569e+04 1.83659e+02 3.38911e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61619e+04 -2.29391e+03 -2.58912e+05 6.67330e+02 -1.43413e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51445e+04 -8.82682e+04 1.80657e+06 2.95165e+02 -2.94112e+02 Constr. rmsd 2.91677e-06 DD load balancing is limited by minimum cell size in dimension X Z DD step 49743999 vol min/aver 0.279! load imb.: force 20.1% pme mesh/force 0.990 Step Time 49744000 99488.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.76176e+03 2.44733e+04 1.79761e+04 1.76873e+02 3.41340e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61090e+04 -2.55714e+03 -2.58211e+05 5.90205e+02 -1.43268e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52308e+04 -8.80371e+04 1.80631e+06 2.95627e+02 -2.33612e+02 Constr. rmsd 3.08746e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49744999 vol min/aver 0.329! load imb.: force 8.5% pme mesh/force 1.086 Step Time 49745000 99490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60863e+03 2.44682e+04 1.80297e+04 2.33416e+02 3.46638e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62002e+04 -1.87497e+03 -2.59248e+05 6.30837e+02 -1.43486e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51974e+04 -8.82881e+04 1.80650e+06 2.95448e+02 1.56966e+01 Constr. rmsd 3.03928e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49745999 vol min/aver 0.325! load imb.: force 11.7% pme mesh/force 1.061 Step Time 49746000 99492.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65137e+03 2.42506e+04 1.80625e+04 1.94885e+02 3.51317e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59992e+04 -2.75957e+03 -2.58165e+05 6.32144e+02 -1.43621e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52310e+04 -8.83900e+04 1.80654e+06 2.95628e+02 1.03051e+02 Constr. rmsd 3.04233e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49746999 vol min/aver 0.334! load imb.: force 8.5% pme mesh/force 1.072 Step Time 49747000 99494.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61698e+03 2.42967e+04 1.79090e+04 1.92135e+02 3.41207e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59460e+04 -2.94699e+03 -2.58603e+05 6.49676e+02 -1.44527e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49667e+04 -8.95606e+04 1.80671e+06 2.94213e+02 -1.69402e+02 Constr. rmsd 3.05407e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49747999 vol min/aver 0.318! load imb.: force 9.0% pme mesh/force 1.082 Step Time 49748000 99496.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37078e+03 2.41991e+04 1.79812e+04 2.00125e+02 3.40267e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61285e+04 -3.01649e+03 -2.58818e+05 6.06184e+02 -1.44946e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49465e+04 -8.99998e+04 1.80662e+06 2.94105e+02 -1.05053e+02 Constr. rmsd 3.05549e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49748999 vol min/aver 0.314! load imb.: force 11.0% pme mesh/force 1.097 Step Time 49749000 99498.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56590e+03 2.44334e+04 1.80939e+04 1.86137e+02 3.40614e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59645e+04 -2.10072e+03 -2.59493e+05 6.22993e+02 -1.44321e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57161e+04 -8.86052e+04 1.80677e+06 2.98224e+02 1.02107e+02 Constr. rmsd 2.98917e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49749999 vol min/aver 0.320! load imb.: force 9.6% pme mesh/force 1.098 Step Time 49750000 99500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40927e+03 2.45726e+04 1.79762e+04 1.70672e+02 3.45141e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58752e+04 -2.26345e+03 -2.58651e+05 6.30079e+02 -1.43830e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48921e+04 -8.89374e+04 1.80676e+06 2.93814e+02 2.46742e+02 Constr. rmsd 3.05743e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49750999 vol min/aver 0.313! load imb.: force 9.9% pme mesh/force 1.057 Step Time 49751000 99502.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53276e+03 2.40256e+04 1.81517e+04 1.60692e+02 3.44223e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58737e+04 -2.60074e+03 -2.58530e+05 6.32203e+02 -1.44312e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54550e+04 -8.88570e+04 1.80680e+06 2.96827e+02 -5.36353e+01 Constr. rmsd 2.97461e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49751999 vol min/aver 0.323! load imb.: force 9.6% pme mesh/force 1.091 Step Time 49752000 99504.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43695e+03 2.42529e+04 1.80428e+04 1.68379e+02 3.41401e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59825e+04 -1.94493e+03 -2.59831e+05 5.98041e+02 -1.44880e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45721e+04 -9.03080e+04 1.80683e+06 2.92101e+02 -1.58445e+02 Constr. rmsd 2.92506e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49752999 vol min/aver 0.311! load imb.: force 10.2% pme mesh/force 1.050 Step Time 49753000 99506.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30253e+03 2.43812e+04 1.78289e+04 1.92381e+02 3.44608e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58570e+04 -3.02679e+03 -2.58332e+05 6.19500e+02 -1.44731e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55572e+04 -8.91738e+04 1.80707e+06 2.97374e+02 2.76583e+01 Constr. rmsd 3.12499e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49753999 vol min/aver 0.317! load imb.: force 10.1% pme mesh/force 1.065 Step Time 49754000 99508.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32039e+03 2.45195e+04 1.79780e+04 2.05635e+02 3.42896e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56362e+04 -1.88693e+03 -2.59935e+05 6.15635e+02 -1.45117e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48458e+04 -9.02714e+04 1.80720e+06 2.93566e+02 2.86663e+02 Constr. rmsd 2.88204e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49754999 vol min/aver 0.318! load imb.: force 12.2% pme mesh/force 1.086 Step Time 49755000 99510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61658e+03 2.42240e+04 1.78152e+04 1.78078e+02 3.45135e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59638e+04 -2.36425e+03 -2.59844e+05 6.06171e+02 -1.45353e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55895e+04 -8.97639e+04 1.80712e+06 2.97547e+02 1.44812e+02 Constr. rmsd 3.10018e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49755999 vol min/aver 0.315! load imb.: force 10.6% pme mesh/force 1.063 Step Time 49756000 99512.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47628e+03 2.43489e+04 1.80379e+04 2.29229e+02 3.51755e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60729e+04 -2.50377e+03 -2.59391e+05 5.84953e+02 -1.44627e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61013e+04 -8.85258e+04 1.80716e+06 3.00286e+02 -3.99836e+00 Constr. rmsd 2.92589e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49756999 vol min/aver 0.319! load imb.: force 11.3% pme mesh/force 1.071 Step Time 49757000 99514.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41072e+03 2.42997e+04 1.80277e+04 2.08909e+02 3.53616e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58535e+04 -2.26451e+03 -2.59653e+05 6.34874e+02 -1.44946e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53369e+04 -8.96091e+04 1.80724e+06 2.96195e+02 2.31930e+02 Constr. rmsd 2.85993e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49757999 vol min/aver 0.302! load imb.: force 11.2% pme mesh/force 1.087 Step Time 49758000 99516.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47009e+03 2.44304e+04 1.78614e+04 1.69295e+02 3.45181e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61108e+04 -2.83051e+03 -2.58952e+05 6.56808e+02 -1.44632e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51327e+04 -8.94997e+04 1.80721e+06 2.95102e+02 -1.77747e+02 Constr. rmsd 3.01049e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49758999 vol min/aver 0.321! load imb.: force 10.0% pme mesh/force 1.082 Step Time 49759000 99518.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28247e+03 2.45635e+04 1.79311e+04 2.06829e+02 3.54346e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61032e+04 -2.10019e+03 -2.59601e+05 6.03261e+02 -1.44467e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51323e+04 -8.93349e+04 1.80724e+06 2.95100e+02 4.92033e+02 Constr. rmsd 3.14253e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49759999 vol min/aver 0.331! load imb.: force 11.3% pme mesh/force 1.058 Step Time 49760000 99520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43505e+03 2.43563e+04 1.78301e+04 1.68119e+02 3.46052e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60348e+04 -2.29459e+03 -2.59159e+05 5.89942e+02 -1.44578e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57210e+04 -8.88573e+04 1.80722e+06 2.98251e+02 -2.41832e+02 Constr. rmsd 3.17740e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49760999 vol min/aver 0.329! load imb.: force 12.1% pme mesh/force 1.040 Step Time 49761000 99522.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65559e+03 2.40794e+04 1.79939e+04 2.31473e+02 3.39644e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61132e+04 -1.88064e+03 -2.59747e+05 6.51847e+02 -1.44506e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51346e+04 -8.93713e+04 1.80739e+06 2.95112e+02 -2.22848e+02 Constr. rmsd 3.04855e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49761999 vol min/aver 0.331! load imb.: force 10.7% pme mesh/force 1.059 Step Time 49762000 99524.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70392e+03 2.41349e+04 1.80215e+04 2.06875e+02 3.45248e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62276e+04 -2.12654e+03 -2.60133e+05 6.29263e+02 -1.44883e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53799e+04 -8.95026e+04 1.80745e+06 2.96425e+02 -6.11964e+01 Constr. rmsd 3.00609e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49762999 vol min/aver 0.336! load imb.: force 10.4% pme mesh/force 1.070 Step Time 49763000 99526.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37789e+03 2.41256e+04 1.80695e+04 1.92215e+02 3.47064e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59654e+04 -2.39225e+03 -2.59469e+05 6.40280e+02 -1.45020e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49785e+04 -9.00412e+04 1.80730e+06 2.94277e+02 8.64064e+01 Constr. rmsd 2.98403e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49763999 vol min/aver 0.325! load imb.: force 11.5% pme mesh/force 1.083 Step Time 49764000 99528.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39559e+03 2.44292e+04 1.80008e+04 1.46765e+02 3.41878e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58410e+04 -1.88716e+03 -2.59623e+05 6.20204e+02 -1.44658e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50431e+04 -8.96145e+04 1.80730e+06 2.94622e+02 -3.61283e+02 Constr. rmsd 2.90836e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49764999 vol min/aver 0.320! load imb.: force 12.4% pme mesh/force 1.056 Step Time 49765000 99530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44994e+03 2.42209e+04 1.78498e+04 2.11412e+02 3.43450e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59106e+04 -2.22385e+03 -2.58402e+05 6.21107e+02 -1.43927e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48346e+04 -8.90927e+04 1.80722e+06 2.93506e+02 -1.92087e+02 Constr. rmsd 3.08598e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49765999 vol min/aver 0.298! load imb.: force 12.9% pme mesh/force 1.060 Step Time 49766000 99532.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47331e+03 2.42845e+04 1.79101e+04 1.75077e+02 3.40239e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58214e+04 -2.08883e+03 -2.58701e+05 5.85227e+02 -1.44138e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45590e+04 -8.95786e+04 1.80730e+06 2.92031e+02 -7.60381e+01 Constr. rmsd 2.90954e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49766999 vol min/aver 0.296! load imb.: force 10.2% pme mesh/force 1.061 Step Time 49767000 99534.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47232e+03 2.43674e+04 1.79880e+04 1.83225e+02 3.40062e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58970e+04 -2.44345e+03 -2.58629e+05 6.50042e+02 -1.44114e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54583e+04 -8.86552e+04 1.80732e+06 2.96845e+02 -2.87794e+02 Constr. rmsd 3.08529e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49767999 vol min/aver 0.318! load imb.: force 10.7% pme mesh/force 1.067 Step Time 49768000 99536.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44102e+03 2.40304e+04 1.79551e+04 1.91060e+02 3.42022e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60058e+04 -2.00367e+03 -2.59919e+05 5.95078e+02 -1.45284e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55804e+04 -8.97034e+04 1.80753e+06 2.97498e+02 9.04791e+01 Constr. rmsd 3.01105e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49768999 vol min/aver 0.310! load imb.: force 10.1% pme mesh/force 1.061 Step Time 49769000 99538.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35996e+03 2.41723e+04 1.80394e+04 2.05655e+02 3.41039e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58857e+04 -2.61354e+03 -2.58968e+05 5.98294e+02 -1.44910e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46745e+04 -9.02354e+04 1.80756e+06 2.92649e+02 -5.38388e+02 Constr. rmsd 2.93790e-06 DD step 49769999 vol min/aver 0.309 load imb.: force 11.1% pme mesh/force 1.091 Step Time 49770000 99540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51679e+03 2.41170e+04 1.78906e+04 1.56767e+02 3.48934e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61002e+04 -2.53574e+03 -2.59411e+05 6.34223e+02 -1.45042e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49945e+04 -9.00476e+04 1.80755e+06 2.94362e+02 -8.49294e+01 Constr. rmsd 2.91356e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49770999 vol min/aver 0.291! load imb.: force 13.8% pme mesh/force 1.054 Step Time 49771000 99542.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56195e+03 2.47633e+04 1.80117e+04 1.45320e+02 3.42140e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59038e+04 -2.79836e+03 -2.58396e+05 6.28322e+02 -1.43759e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49931e+04 -8.87659e+04 1.80764e+06 2.94355e+02 -6.52019e+01 Constr. rmsd 2.99781e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49771999 vol min/aver 0.305! load imb.: force 9.6% pme mesh/force 1.097 Step Time 49772000 99544.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43964e+03 2.44379e+04 1.79230e+04 1.57879e+02 3.44826e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57431e+04 -2.47269e+03 -2.58574e+05 6.03454e+02 -1.44294e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51503e+04 -8.91436e+04 1.80752e+06 2.95196e+02 -3.18844e+01 Constr. rmsd 2.93871e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49772999 vol min/aver 0.309! load imb.: force 10.3% pme mesh/force 1.102 Step Time 49773000 99546.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56338e+03 2.43293e+04 1.78779e+04 1.87851e+02 3.59131e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60757e+04 -2.48900e+03 -2.58702e+05 6.34055e+02 -1.43932e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55720e+04 -8.83598e+04 1.80765e+06 2.97453e+02 1.46113e+02 Constr. rmsd 2.89964e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49773999 vol min/aver 0.307! load imb.: force 9.4% pme mesh/force 1.103 Step Time 49774000 99548.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54547e+03 2.44078e+04 1.80272e+04 2.03808e+02 3.51339e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61432e+04 -2.79143e+03 -2.58724e+05 5.91346e+02 -1.44083e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52609e+04 -8.88224e+04 1.80763e+06 2.95788e+02 -3.11939e+02 Constr. rmsd 2.90534e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49774999 vol min/aver 0.281! load imb.: force 9.9% pme mesh/force 1.106 Step Time 49775000 99550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60863e+03 2.40412e+04 1.78079e+04 1.94175e+02 3.40624e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60259e+04 -1.75965e+03 -2.59682e+05 6.23874e+02 -1.44733e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60984e+04 -8.86348e+04 1.80770e+06 3.00271e+02 1.96057e+02 Constr. rmsd 3.08253e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49775999 vol min/aver 0.286! load imb.: force 12.1% pme mesh/force 1.077 Step Time 49776000 99552.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48082e+03 2.45270e+04 1.79495e+04 2.02959e+02 3.40085e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59305e+04 -2.73016e+03 -2.58553e+05 6.09770e+02 -1.44182e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51280e+04 -8.90538e+04 1.80770e+06 2.95077e+02 -1.93391e+02 Constr. rmsd 2.94973e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49776999 vol min/aver 0.291! load imb.: force 15.9% pme mesh/force 1.050 Step Time 49777000 99554.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35788e+03 2.45447e+04 1.77802e+04 2.15560e+02 3.48122e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58944e+04 -1.84478e+03 -2.59875e+05 5.97193e+02 -1.44849e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55148e+04 -8.93339e+04 1.80779e+06 2.97147e+02 -1.81022e+02 Constr. rmsd 2.88036e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49777999 vol min/aver 0.308! load imb.: force 8.2% pme mesh/force 1.103 Step Time 49778000 99556.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42408e+03 2.45958e+04 1.79531e+04 2.12276e+02 3.44865e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58679e+04 -2.14805e+03 -2.59310e+05 6.03670e+02 -1.44352e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56346e+04 -8.87177e+04 1.80793e+06 2.97788e+02 2.22766e+02 Constr. rmsd 2.91290e-06 DD step 49778999 vol min/aver 0.300 load imb.: force 11.5% pme mesh/force 1.119 Step Time 49779000 99558.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50340e+03 2.42191e+04 1.79093e+04 1.98755e+02 3.33314e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57892e+04 -2.28757e+03 -2.59394e+05 6.02641e+02 -1.45127e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49716e+04 -9.01550e+04 1.80806e+06 2.94239e+02 9.54615e+01 Constr. rmsd 2.90707e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49779999 vol min/aver 0.276! load imb.: force 10.0% pme mesh/force 1.086 Step Time 49780000 99560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58661e+03 2.44619e+04 1.78061e+04 1.64860e+02 3.48863e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57364e+04 -2.18697e+03 -2.59502e+05 6.04319e+02 -1.44840e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50492e+04 -8.97911e+04 1.80807e+06 2.94655e+02 2.59902e+02 Constr. rmsd 2.89591e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49780999 vol min/aver 0.270! load imb.: force 11.1% pme mesh/force 1.077 Step Time 49781000 99562.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56904e+03 2.42442e+04 1.79701e+04 2.21721e+02 3.46836e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56762e+04 -2.48268e+03 -2.58973e+05 6.18162e+02 -1.44688e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51464e+04 -8.95413e+04 1.80797e+06 2.95175e+02 1.88194e+02 Constr. rmsd 3.04874e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49781999 vol min/aver 0.274! load imb.: force 10.5% pme mesh/force 1.108 Step Time 49782000 99564.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56650e+03 2.46148e+04 1.78631e+04 2.06264e+02 3.43984e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60030e+04 -2.92571e+03 -2.58621e+05 6.18335e+02 -1.44235e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52231e+04 -8.90118e+04 1.80805e+06 2.95586e+02 -9.29338e+01 Constr. rmsd 2.97495e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49782999 vol min/aver 0.277! load imb.: force 10.8% pme mesh/force 1.084 Step Time 49783000 99566.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37337e+03 2.44590e+04 1.79181e+04 2.26323e+02 3.35770e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59452e+04 -3.05399e+03 -2.58295e+05 6.24809e+02 -1.44444e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59517e+04 -8.84928e+04 1.80817e+06 2.99485e+02 -1.74701e+02 Constr. rmsd 3.12362e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49783999 vol min/aver 0.282! load imb.: force 10.8% pme mesh/force 1.162 Step Time 49784000 99568.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48862e+03 2.42623e+04 1.78725e+04 1.70669e+02 3.36781e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58039e+04 -2.72220e+03 -2.58652e+05 5.89896e+02 -1.44819e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54762e+04 -8.93428e+04 1.80816e+06 2.96940e+02 8.59569e+01 Constr. rmsd 3.11668e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49784999 vol min/aver 0.294! load imb.: force 9.4% pme mesh/force 1.092 Step Time 49785000 99570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45395e+03 2.46540e+04 1.78688e+04 1.77774e+02 3.43281e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58692e+04 -2.80810e+03 -2.58224e+05 6.28332e+02 -1.43948e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49591e+04 -8.89884e+04 1.80822e+06 2.94173e+02 2.23353e+02 Constr. rmsd 3.06685e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49785999 vol min/aver 0.317! load imb.: force 10.7% pme mesh/force 1.100 Step Time 49786000 99572.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33460e+03 2.41027e+04 1.78048e+04 1.48632e+02 3.51227e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60695e+04 -2.45581e+03 -2.58818e+05 6.20308e+02 -1.44681e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59606e+04 -8.87200e+04 1.80827e+06 2.99533e+02 8.71736e+02 Constr. rmsd 3.10722e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49786999 vol min/aver 0.315! load imb.: force 11.4% pme mesh/force 1.118 Step Time 49787000 99574.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54632e+03 2.46455e+04 1.80519e+04 1.96566e+02 3.46888e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59135e+04 -2.19241e+03 -2.58951e+05 5.84918e+02 -1.43736e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55915e+04 -8.81445e+04 1.80835e+06 2.97558e+02 1.13863e+02 Constr. rmsd 2.94646e-06 DD step 49787999 vol min/aver 0.320 load imb.: force 12.1% pme mesh/force 1.099 Step Time 49788000 99576.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62136e+03 2.45650e+04 1.79417e+04 1.93720e+02 3.44615e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60623e+04 -2.76735e+03 -2.58516e+05 6.37159e+02 -1.43817e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56136e+04 -8.82030e+04 1.80842e+06 2.97676e+02 1.71886e+01 Constr. rmsd 2.98187e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49788999 vol min/aver 0.314! load imb.: force 12.6% pme mesh/force 1.050 Step Time 49789000 99578.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49213e+03 2.45313e+04 1.80088e+04 1.72925e+02 3.47968e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58953e+04 -2.40395e+03 -2.59214e+05 6.26807e+02 -1.44411e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52075e+04 -8.92035e+04 1.80849e+06 2.95502e+02 3.07706e+02 Constr. rmsd 2.91234e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49789999 vol min/aver 0.301! load imb.: force 9.9% pme mesh/force 1.069 Step Time 49790000 99580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51590e+03 2.42547e+04 1.79198e+04 1.97171e+02 3.43983e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60502e+04 -2.75607e+03 -2.58630e+05 6.54550e+02 -1.44354e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56788e+04 -8.86753e+04 1.80838e+06 2.98025e+02 2.36884e+01 Constr. rmsd 3.11864e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49790999 vol min/aver 0.298! load imb.: force 11.1% pme mesh/force 1.067 Step Time 49791000 99582.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53164e+03 2.47406e+04 1.78586e+04 2.15245e+02 3.43045e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62253e+04 -2.33421e+03 -2.58707e+05 6.21200e+02 -1.43418e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54306e+04 -8.79872e+04 1.80844e+06 2.96696e+02 -1.30727e+02 Constr. rmsd 2.98504e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49791999 vol min/aver 0.305! load imb.: force 11.9% pme mesh/force 1.063 Step Time 49792000 99584.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44439e+03 2.43075e+04 1.79216e+04 2.20165e+02 3.38263e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60858e+04 -2.63644e+03 -2.58892e+05 6.28506e+02 -1.44538e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54716e+04 -8.90667e+04 1.80847e+06 2.96916e+02 -3.28078e+02 Constr. rmsd 3.07142e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49792999 vol min/aver 0.312! load imb.: force 10.9% pme mesh/force 1.096 Step Time 49793000 99586.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45612e+03 2.43120e+04 1.79466e+04 1.80960e+02 3.43825e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58790e+04 -2.48868e+03 -2.58134e+05 6.07117e+02 -1.43803e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54455e+04 -8.83572e+04 1.80837e+06 2.96776e+02 1.23132e+02 Constr. rmsd 2.99499e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49793999 vol min/aver 0.310! load imb.: force 8.9% pme mesh/force 1.086 Step Time 49794000 99588.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52788e+03 2.44954e+04 1.78919e+04 1.91665e+02 3.37251e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59875e+04 -2.50327e+03 -2.58626e+05 6.15524e+02 -1.44047e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57345e+04 -8.83126e+04 1.80833e+06 2.98323e+02 -4.98448e+02 Constr. rmsd 3.04273e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49794999 vol min/aver 0.301! load imb.: force 12.5% pme mesh/force 1.087 Step Time 49795000 99590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49687e+03 2.44371e+04 1.80822e+04 1.49474e+02 3.52237e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.62565e+04 -2.62856e+03 -2.58603e+05 6.01879e+02 -1.43685e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56092e+04 -8.80755e+04 1.80838e+06 2.97653e+02 1.17269e+02 Constr. rmsd 3.15477e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49795999 vol min/aver 0.306! load imb.: force 10.8% pme mesh/force 1.106 Step Time 49796000 99592.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50235e+03 2.44344e+04 1.78851e+04 1.67493e+02 3.32980e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58743e+04 -2.13642e+03 -2.59099e+05 6.66199e+02 -1.44376e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52790e+04 -8.90967e+04 1.80841e+06 2.95885e+02 -7.23876e+02 Constr. rmsd 2.98293e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49796999 vol min/aver 0.327! load imb.: force 11.3% pme mesh/force 1.096 Step Time 49797000 99594.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61099e+03 2.41683e+04 1.79571e+04 1.71592e+02 3.49396e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59355e+04 -2.20673e+03 -2.59093e+05 6.08598e+02 -1.44353e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56949e+04 -8.86583e+04 1.80852e+06 2.98111e+02 -1.15216e+02 Constr. rmsd 3.04221e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49797999 vol min/aver 0.331! load imb.: force 16.5% pme mesh/force 1.063 Step Time 49798000 99596.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54605e+03 2.43607e+04 1.80475e+04 1.64034e+02 3.42521e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57353e+04 -2.67341e+03 -2.58041e+05 6.16511e+02 -1.43819e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51950e+04 -8.86238e+04 1.80852e+06 2.95436e+02 -5.11891e+02 Constr. rmsd 3.04758e-06 DD step 49798999 vol min/aver 0.321 load imb.: force 10.9% pme mesh/force 1.088 Step Time 49799000 99598.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45450e+03 2.41283e+04 1.80792e+04 1.87829e+02 3.50040e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57395e+04 -3.15260e+03 -2.57670e+05 6.36213e+02 -1.44097e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56125e+04 -8.84841e+04 1.80861e+06 2.97670e+02 -4.72236e+02 Constr. rmsd 3.10774e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49799999 vol min/aver 0.321! load imb.: force 11.0% pme mesh/force 1.104 Step Time 49800000 99600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53032e+03 2.45958e+04 1.80102e+04 1.78413e+02 3.40279e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58545e+04 -2.96614e+03 -2.57947e+05 6.07306e+02 -1.43733e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56683e+04 -8.80652e+04 1.80877e+06 2.97969e+02 5.56766e+01 Constr. rmsd 3.03495e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49800999 vol min/aver 0.310! load imb.: force 11.9% pme mesh/force 1.067 Step Time 49801000 99602.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47874e+03 2.45368e+04 1.81159e+04 1.60471e+02 3.51136e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57382e+04 -2.16921e+03 -2.58974e+05 5.96441e+02 -1.44005e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55314e+04 -8.84734e+04 1.80882e+06 2.97236e+02 3.47954e+02 Constr. rmsd 2.95505e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49801999 vol min/aver 0.325! load imb.: force 8.0% pme mesh/force 1.078 Step Time 49802000 99604.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65504e+03 2.42347e+04 1.80475e+04 1.67255e+02 3.45453e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57084e+04 -2.84220e+03 -2.58345e+05 6.13013e+02 -1.44307e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57335e+04 -8.85735e+04 1.80878e+06 2.98318e+02 -1.92905e+02 Constr. rmsd 2.96725e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49802999 vol min/aver 0.303! load imb.: force 10.4% pme mesh/force 1.114 Step Time 49803000 99606.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49498e+03 2.46385e+04 1.78682e+04 2.31662e+02 3.36685e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55153e+04 -2.50990e+03 -2.58311e+05 6.54154e+02 -1.44052e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51608e+04 -8.88907e+04 1.80885e+06 2.95252e+02 -3.40982e+02 Constr. rmsd 3.10410e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49803999 vol min/aver 0.306! load imb.: force 10.7% pme mesh/force 1.053 Step Time 49804000 99608.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53511e+03 2.43329e+04 1.80946e+04 2.33033e+02 3.45222e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56133e+04 -2.28399e+03 -2.59190e+05 5.72800e+02 -1.44640e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44066e+04 -9.02331e+04 1.80895e+06 2.91216e+02 -5.98001e+01 Constr. rmsd 2.94683e-06 DD step 49804999 vol min/aver 0.303 load imb.: force 14.8% pme mesh/force 1.057 Step Time 49805000 99610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48365e+03 2.43148e+04 1.77437e+04 2.10036e+02 3.47331e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61389e+04 -2.57657e+03 -2.59523e+05 6.10349e+02 -1.45125e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49836e+04 -9.01415e+04 1.80899e+06 2.94304e+02 2.07662e+02 Constr. rmsd 2.91759e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49805999 vol min/aver 0.328! load imb.: force 11.7% pme mesh/force 1.076 Step Time 49806000 99612.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59140e+03 2.44617e+04 1.78728e+04 1.63344e+02 3.39727e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59819e+04 -2.33951e+03 -2.58763e+05 6.23892e+02 -1.44010e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53980e+04 -8.86121e+04 1.80894e+06 2.96522e+02 -2.57430e+02 Constr. rmsd 3.11656e-06 DD step 49806999 vol min/aver 0.313 load imb.: force 9.5% pme mesh/force 1.077 Step Time 49807000 99614.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46788e+03 2.42783e+04 1.80365e+04 1.48788e+02 3.59354e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60304e+04 -2.31470e+03 -2.59378e+05 6.24560e+02 -1.44512e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56141e+04 -8.88983e+04 1.80905e+06 2.97679e+02 3.54189e+02 Constr. rmsd 2.98431e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 49807999 vol min/aver 0.309! load imb.: force 12.5% pme mesh/force 1.062 Step Time 49808000 99616.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36174e+03 2.46868e+04 1.77667e+04 1.99058e+02 3.40005e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59933e+04 -2.13584e+03 -2.59451e+05 6.05640e+02 -1.44574e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53393e+04 -8.92343e+04 1.80919e+06 2.96208e+02 1.71420e+02 Constr. rmsd 3.07165e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49808999 vol min/aver 0.295! load imb.: force 8.6% pme mesh/force 1.089 Step Time 49809000 99618.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48867e+03 2.40279e+04 1.78583e+04 1.93643e+02 3.41052e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58208e+04 -2.26739e+03 -2.58609e+05 6.10087e+02 -1.44466e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55114e+04 -8.89551e+04 1.80900e+06 2.97129e+02 3.90553e+02 Constr. rmsd 2.93517e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 49809999 vol min/aver 0.302! load imb.: force 14.2% pme mesh/force 1.029 Step Time 49810000 99620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44145e+03 2.41442e+04 1.79372e+04 2.06258e+02 3.41035e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56917e+04 -2.19352e+03 -2.58603e+05 6.11144e+02 -1.44354e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49508e+04 -8.94030e+04 1.80898e+06 2.94128e+02 -1.06078e+02 Constr. rmsd 3.07199e-06 DD step 49810999 vol min/aver 0.297 load imb.: force 10.9% pme mesh/force 1.100 Step Time 49811000 99622.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41058e+03 2.37666e+04 1.77845e+04 1.67973e+02 3.44194e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58564e+04 -2.01928e+03 -2.59376e+05 5.84823e+02 -1.45382e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55303e+04 -8.98518e+04 1.80893e+06 2.97230e+02 2.33785e+02 Constr. rmsd 3.01536e-06 DD step 49811999 vol min/aver 0.299 load imb.: force 13.5% pme mesh/force 1.115 Step Time 49812000 99624.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49697e+03 2.41584e+04 1.79528e+04 2.11545e+02 3.39013e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56779e+04 -2.23442e+03 -2.58805e+05 6.22931e+02 -1.44529e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44775e+04 -9.00512e+04 1.80895e+06 2.91595e+02 -1.47771e+02 Constr. rmsd 3.01543e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 49812999 vol min/aver 0.291! load imb.: force 9.3% pme mesh/force 1.105 Step Time 49813000 99626.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48959e+03 2.41073e+04 1.79242e+04 1.89819e+02 3.40675e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56706e+04 -2.33918e+03 -2.59103e+05 5.73554e+02 -1.45080e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53778e+04 -8.97025e+04 1.80908e+06 2.96414e+02 4.35120e+01 Constr. rmsd 3.06474e-06 DD step 49813999 vol min/aver 0.289 load imb.: force 8.1% pme mesh/force 1.104 Step Time 49814000 99628.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44554e+03 2.45290e+04 1.79251e+04 2.38127e+02 3.47769e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59393e+04 -2.69349e+03 -2.58310e+05 5.85584e+02 -1.43863e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52420e+04 -8.86207e+04 1.80910e+06 2.95687e+02 -7.93360e+01 Constr. rmsd 2.92208e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49814999 vol min/aver 0.269! load imb.: force 11.1% pme mesh/force 1.062 Step Time 49815000 99630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64235e+03 2.43336e+04 1.79615e+04 1.87037e+02 3.32368e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55247e+04 -2.44056e+03 -2.58724e+05 6.39874e+02 -1.44552e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58846e+04 -8.86675e+04 1.80930e+06 2.99126e+02 -3.75482e+02 Constr. rmsd 2.92503e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49815999 vol min/aver 0.277! load imb.: force 11.0% pme mesh/force 1.099 Step Time 49816000 99632.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.75422e+03 2.44291e+04 1.79564e+04 1.66197e+02 3.33753e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58325e+04 -2.16281e+03 -2.58837e+05 6.22207e+02 -1.43902e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52695e+04 -8.86322e+04 1.80925e+06 2.95834e+02 -4.38590e+02 Constr. rmsd 2.90769e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49816999 vol min/aver 0.266! load imb.: force 7.6% pme mesh/force 1.066 Step Time 49817000 99634.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.78809e+03 2.45419e+04 1.78703e+04 2.02440e+02 3.31300e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57738e+04 -2.27737e+03 -2.58762e+05 6.38490e+02 -1.43912e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48474e+04 -8.90643e+04 1.80929e+06 2.93575e+02 -5.31054e+01 Constr. rmsd 3.04115e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49817999 vol min/aver 0.270! load imb.: force 9.3% pme mesh/force 1.102 Step Time 49818000 99636.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50807e+03 2.43853e+04 1.80362e+04 1.99678e+02 3.47931e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56858e+04 -2.32716e+03 -2.58690e+05 6.13917e+02 -1.44109e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51638e+04 -8.89453e+04 1.80932e+06 2.95268e+02 -3.45392e+02 Constr. rmsd 3.02527e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 49818999 vol min/aver 0.282! load imb.: force 10.1% pme mesh/force 1.114 Step Time 49819000 99638.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62831e+03 2.43966e+04 1.79841e+04 2.14872e+02 3.41470e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55287e+04 -2.33267e+03 -2.58602e+05 6.50746e+02 -1.44116e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54194e+04 -8.86970e+04 1.80934e+06 2.96636e+02 1.36400e+02 Constr. rmsd 3.13421e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49819999 vol min/aver 0.291! load imb.: force 12.6% pme mesh/force 1.108 Step Time 49820000 99640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40759e+03 2.43402e+04 1.79240e+04 1.90564e+02 3.36901e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55616e+04 -1.65733e+03 -2.58695e+05 6.39599e+02 -1.43920e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53496e+04 -8.85700e+04 1.80922e+06 2.96263e+02 -1.47348e+02 Constr. rmsd 2.96660e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49820999 vol min/aver 0.313! load imb.: force 9.2% pme mesh/force 1.137 Step Time 49821000 99642.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48468e+03 2.44493e+04 1.79420e+04 1.58155e+02 3.43312e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57571e+04 -1.95173e+03 -2.58289e+05 6.81750e+02 -1.43335e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58197e+04 -8.75153e+04 1.80916e+06 2.98779e+02 -9.56464e+01 Constr. rmsd 2.95581e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 49821999 vol min/aver 0.317! load imb.: force 10.8% pme mesh/force 1.111 Step Time 49822000 99644.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45827e+03 2.46798e+04 1.80160e+04 1.78218e+02 3.42856e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55155e+04 -2.42376e+03 -2.58492e+05 6.42312e+02 -1.43997e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51351e+04 -8.88623e+04 1.80928e+06 2.95115e+02 9.21036e+01 Constr. rmsd 3.06281e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 49822999 vol min/aver 0.311! load imb.: force 9.8% pme mesh/force 1.106 Step Time 49823000 99646.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42515e+03 2.42323e+04 1.79231e+04 1.94985e+02 3.50993e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57703e+04 -2.22446e+03 -2.58539e+05 6.16908e+02 -1.44091e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51539e+04 -8.89370e+04 1.80948e+06 2.95216e+02 -8.66739e+01 Constr. rmsd 2.83485e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 49823999 vol min/aver 0.305! load imb.: force 9.7% pme mesh/force 1.104 Step Time 49824000 99648.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51889e+03 2.43594e+04 1.78398e+04 1.95641e+02 3.42286e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58898e+04 -2.11524e+03 -2.59277e+05 6.09302e+02 -1.44557e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47812e+04 -8.97755e+04 1.80948e+06 2.93221e+02 1.61358e+02 Constr. rmsd 2.87287e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49824999 vol min/aver 0.307! load imb.: force 9.4% pme mesh/force 1.121 Step Time 49825000 99650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49880e+03 2.43359e+04 1.79271e+04 1.95819e+02 3.41246e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57538e+04 -1.97810e+03 -2.58881e+05 5.87307e+02 -1.44148e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52206e+04 -8.89272e+04 1.80943e+06 2.95572e+02 1.38326e+01 Constr. rmsd 2.90512e-06 DD step 49825999 vol min/aver 0.312 load imb.: force 9.8% pme mesh/force 1.118 Step Time 49826000 99652.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53615e+03 2.40718e+04 1.78117e+04 2.00552e+02 3.47295e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60325e+04 -1.96257e+03 -2.59026e+05 5.94063e+02 -1.44269e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48584e+04 -8.94107e+04 1.80933e+06 2.93634e+02 -6.90069e+01 Constr. rmsd 3.00276e-06 DD step 49826999 vol min/aver 0.321 load imb.: force 9.9% pme mesh/force 1.106 Step Time 49827000 99654.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48518e+03 2.45631e+04 1.79646e+04 1.68861e+02 3.33654e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54594e+04 -1.70490e+03 -2.58405e+05 6.14140e+02 -1.43518e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46004e+04 -8.89180e+04 1.80964e+06 2.92253e+02 9.92874e+01 Constr. rmsd 2.93836e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 49827999 vol min/aver 0.327! load imb.: force 10.3% pme mesh/force 1.101 Step Time 49828000 99656.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72479e+03 2.39938e+04 1.79289e+04 1.79325e+02 3.42987e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56970e+04 -2.58070e+03 -2.58153e+05 5.96774e+02 -1.44183e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53971e+04 -8.87862e+04 1.80962e+06 2.96517e+02 -4.41387e+02 Constr. rmsd 3.01661e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49828999 vol min/aver 0.327! load imb.: force 9.2% pme mesh/force 1.126 Step Time 49829000 99658.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.73411e+03 2.51551e+04 1.79952e+04 1.39465e+02 3.43022e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56125e+04 -2.46836e+03 -2.57148e+05 6.40903e+02 -1.41909e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53163e+04 -8.65926e+04 1.80964e+06 2.96085e+02 -2.22183e+02 Constr. rmsd 3.00677e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49829999 vol min/aver 0.339! load imb.: force 10.9% pme mesh/force 1.104 Step Time 49830000 99660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54638e+03 2.42429e+04 1.80535e+04 1.88127e+02 3.55331e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59396e+04 -2.47875e+03 -2.57878e+05 6.59342e+02 -1.43174e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56832e+04 -8.74908e+04 1.80961e+06 2.98048e+02 3.49722e+02 Constr. rmsd 2.99893e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 49830999 vol min/aver 0.327! load imb.: force 11.6% pme mesh/force 1.066 Step Time 49831000 99662.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49140e+03 2.41589e+04 1.79944e+04 1.89744e+02 3.35413e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57691e+04 -2.51102e+03 -2.58667e+05 6.20143e+02 -1.44600e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58665e+04 -8.87339e+04 1.80952e+06 2.99030e+02 -4.81299e+02 Constr. rmsd 3.00426e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49831999 vol min/aver 0.339! load imb.: force 12.3% pme mesh/force 1.050 Step Time 49832000 99664.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64868e+03 2.41446e+04 1.80645e+04 1.95287e+02 3.48578e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57918e+04 -2.13605e+03 -2.58197e+05 6.21101e+02 -1.43381e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56419e+04 -8.77391e+04 1.80969e+06 2.97828e+02 -2.05436e+02 Constr. rmsd 3.21620e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 49832999 vol min/aver 0.341! load imb.: force 12.5% pme mesh/force 1.074 Step Time 49833000 99666.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55910e+03 2.44509e+04 1.78975e+04 1.71166e+02 3.46539e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57896e+04 -2.29992e+03 -2.58240e+05 6.22753e+02 -1.43583e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52303e+04 -8.83529e+04 1.80974e+06 2.95624e+02 2.13828e+01 Constr. rmsd 2.98236e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49833999 vol min/aver 0.336! load imb.: force 12.3% pme mesh/force 1.093 Step Time 49834000 99668.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49077e+03 2.46307e+04 1.79679e+04 1.71218e+02 3.49584e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57962e+04 -1.66290e+03 -2.59006e+05 6.22546e+02 -1.43493e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55925e+04 -8.79007e+04 1.80983e+06 2.97563e+02 2.32859e+02 Constr. rmsd 3.09283e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49834999 vol min/aver 0.309! load imb.: force 11.4% pme mesh/force 1.044 Step Time 49835000 99670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39087e+03 2.42290e+04 1.79180e+04 1.95377e+02 3.48062e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56137e+04 -1.95622e+03 -2.58850e+05 5.94493e+02 -1.44384e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56025e+04 -8.87816e+04 1.81003e+06 2.97617e+02 6.47933e+01 Constr. rmsd 2.94155e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49835999 vol min/aver 0.315! load imb.: force 8.7% pme mesh/force 1.101 Step Time 49836000 99672.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56311e+03 2.43040e+04 1.80177e+04 1.92488e+02 3.42579e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57737e+04 -2.47128e+03 -2.58294e+05 6.23589e+02 -1.43865e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57377e+04 -8.81274e+04 1.81010e+06 2.98340e+02 -3.96103e+02 Constr. rmsd 3.03583e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49836999 vol min/aver 0.313! load imb.: force 12.1% pme mesh/force 1.102 Step Time 49837000 99674.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45598e+03 2.42815e+04 1.81011e+04 2.09625e+02 3.41932e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56448e+04 -3.03246e+03 -2.58207e+05 6.52319e+02 -1.44475e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51329e+04 -8.93421e+04 1.81007e+06 2.95103e+02 -5.55882e+02 Constr. rmsd 2.97243e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49837999 vol min/aver 0.318! load imb.: force 8.7% pme mesh/force 1.070 Step Time 49838000 99676.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59356e+03 2.43997e+04 1.81460e+04 1.65349e+02 3.40956e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55476e+04 -1.89688e+03 -2.59045e+05 6.14270e+02 -1.44066e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53843e+04 -8.86812e+04 1.81018e+06 2.96449e+02 7.84504e+01 Constr. rmsd 2.93971e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49838999 vol min/aver 0.320! load imb.: force 11.4% pme mesh/force 1.099 Step Time 49839000 99678.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68064e+03 2.42178e+04 1.79620e+04 1.81047e+02 3.45255e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59359e+04 -2.72331e+03 -2.58333e+05 5.99954e+02 -1.44026e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53520e+04 -8.86745e+04 1.81016e+06 2.96276e+02 -1.26276e+02 Constr. rmsd 3.01470e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49839999 vol min/aver 0.296! load imb.: force 11.4% pme mesh/force 1.085 Step Time 49840000 99680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51892e+03 2.40668e+04 1.80028e+04 1.89038e+02 3.48592e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58544e+04 -2.43778e+03 -2.58374e+05 6.12156e+02 -1.44082e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46586e+04 -8.94229e+04 1.81014e+06 2.92564e+02 1.12265e+02 Constr. rmsd 2.97617e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49840999 vol min/aver 0.260! load imb.: force 11.9% pme mesh/force 1.067 Step Time 49841000 99682.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38537e+03 2.39243e+04 1.81238e+04 1.77952e+02 3.42658e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56182e+04 -2.41576e+03 -2.58652e+05 5.85285e+02 -1.44826e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50854e+04 -8.97411e+04 1.81012e+06 2.94849e+02 -6.32332e+02 Constr. rmsd 2.85608e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 49841999 vol min/aver 0.260! load imb.: force 10.8% pme mesh/force 1.103 Step Time 49842000 99684.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49373e+03 2.40644e+04 1.81659e+04 2.13079e+02 3.39557e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58130e+04 -2.35999e+03 -2.59189e+05 6.62574e+02 -1.44741e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53329e+04 -8.94078e+04 1.81016e+06 2.96173e+02 -2.93156e+02 Constr. rmsd 2.92149e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49842999 vol min/aver 0.270! load imb.: force 11.9% pme mesh/force 1.109 Step Time 49843000 99686.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36086e+03 2.38525e+04 1.79981e+04 1.89050e+02 3.41462e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56966e+04 -2.66865e+03 -2.58788e+05 5.97332e+02 -1.45347e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46689e+04 -9.06784e+04 1.81032e+06 2.92620e+02 -3.17257e+02 Constr. rmsd 3.02813e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49843999 vol min/aver 0.276! load imb.: force 11.9% pme mesh/force 1.058 Step Time 49844000 99688.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48819e+03 2.42814e+04 1.79367e+04 1.80431e+02 3.31828e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56896e+04 -2.56512e+03 -2.58751e+05 5.97270e+02 -1.44825e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47474e+04 -9.00771e+04 1.81051e+06 2.93040e+02 -2.81328e+02 Constr. rmsd 3.00383e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 49844999 vol min/aver 0.294! load imb.: force 10.9% pme mesh/force 1.123 Step Time 49845000 99690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47636e+03 2.44812e+04 1.79162e+04 1.79779e+02 3.32895e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57231e+04 -2.94983e+03 -2.58594e+05 6.50196e+02 -1.44788e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56519e+04 -8.91358e+04 1.81055e+06 2.97881e+02 -5.02066e+02 Constr. rmsd 2.96550e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49845999 vol min/aver 0.297! load imb.: force 11.5% pme mesh/force 1.094 Step Time 49846000 99692.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56270e+03 2.44120e+04 1.80574e+04 2.02992e+02 3.55400e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59056e+04 -2.85278e+03 -2.58171e+05 6.17254e+02 -1.43712e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64615e+04 -8.72504e+04 1.81067e+06 3.02214e+02 4.74592e+02 Constr. rmsd 3.19281e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 49846999 vol min/aver 0.311! load imb.: force 9.5% pme mesh/force 1.087 Step Time 49847000 99694.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58496e+03 2.42708e+04 1.79089e+04 1.80771e+02 3.36410e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58652e+04 -2.89580e+03 -2.58291e+05 6.18857e+02 -1.44393e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54138e+04 -8.89797e+04 1.81064e+06 2.96606e+02 -5.01688e+01 Constr. rmsd 3.15676e-06 DD step 49847999 vol min/aver 0.310 load imb.: force 9.9% pme mesh/force 1.072 Step Time 49848000 99696.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49010e+03 2.46762e+04 1.78207e+04 2.09217e+02 3.44889e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57598e+04 -2.34792e+03 -2.58395e+05 6.25100e+02 -1.43713e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.65370e+04 -8.71756e+04 1.81059e+06 3.02619e+02 4.99870e+01 Constr. rmsd 3.01985e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 49848999 vol min/aver 0.344! load imb.: force 10.0% pme mesh/force 1.093 Step Time 49849000 99698.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56001e+03 2.45829e+04 1.78622e+04 1.91303e+02 3.35891e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56672e+04 -2.01969e+03 -2.58280e+05 6.23593e+02 -1.43453e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57642e+04 -8.76892e+04 1.81046e+06 2.98482e+02 1.08925e+02 Constr. rmsd 3.09097e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49849999 vol min/aver 0.334! load imb.: force 8.5% pme mesh/force 1.120 Step Time 49850000 99700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49498e+03 2.42726e+04 1.79942e+04 1.97468e+02 3.33022e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57824e+04 -2.54429e+03 -2.57891e+05 6.06876e+02 -1.43757e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56430e+04 -8.81141e+04 1.81045e+06 2.97833e+02 -4.71806e+02 Constr. rmsd 2.94922e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 49850999 vol min/aver 0.333! load imb.: force 10.4% pme mesh/force 1.058 Step Time 49851000 99702.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39737e+03 2.41843e+04 1.79818e+04 1.63172e+02 3.40471e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57931e+04 -1.93719e+03 -2.58547e+05 6.21623e+02 -1.43938e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50626e+04 -8.88758e+04 1.81044e+06 2.94727e+02 2.82329e+02 Constr. rmsd 3.09160e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 49851999 vol min/aver 0.323! load imb.: force 11.8% pme mesh/force 1.099 Step Time 49852000 99704.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47309e+03 2.45386e+04 1.82723e+04 1.91458e+02 3.51900e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55046e+04 -2.00140e+03 -2.58536e+05 6.47568e+02 -1.43390e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57937e+04 -8.75967e+04 1.81042e+06 2.98640e+02 2.84449e+02 Constr. rmsd 2.87478e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 49852999 vol min/aver 0.316! load imb.: force 12.3% pme mesh/force 1.035 Step Time 49853000 99706.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61210e+03 2.43406e+04 1.80121e+04 2.12783e+02 3.45252e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58302e+04 -3.27149e+03 -2.56713e+05 6.20112e+02 -1.42905e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52808e+04 -8.76238e+04 1.81039e+06 2.95894e+02 -4.49198e+02 Constr. rmsd 3.00429e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 49853999 vol min/aver 0.326! load imb.: force 9.3% pme mesh/force 1.133 Step Time 49854000 99708.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38963e+03 2.39031e+04 1.80731e+04 1.95899e+02 3.47307e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56207e+04 -2.04949e+03 -2.58717e+05 6.09742e+02 -1.44501e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51561e+04 -8.93448e+04 1.81047e+06 2.95227e+02 -5.17141e+00 Constr. rmsd 3.17627e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49854999 vol min/aver 0.333! load imb.: force 9.9% pme mesh/force 1.074 Step Time 49855000 99710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61455e+03 2.41176e+04 1.79616e+04 1.90244e+02 3.40525e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56282e+04 -2.67944e+03 -2.58606e+05 6.24133e+02 -1.44743e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46693e+04 -9.00741e+04 1.81067e+06 2.92621e+02 -3.16061e+02 Constr. rmsd 2.87567e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49855999 vol min/aver 0.323! load imb.: force 9.0% pme mesh/force 1.079 Step Time 49856000 99712.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49976e+03 2.41088e+04 1.81263e+04 1.83988e+02 3.45319e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56269e+04 -2.23692e+03 -2.58540e+05 6.49172e+02 -1.44129e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59448e+04 -8.81842e+04 1.81073e+06 2.99449e+02 4.57919e+01 Constr. rmsd 2.98679e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49856999 vol min/aver 0.335! load imb.: force 12.0% pme mesh/force 1.121 Step Time 49857000 99714.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41822e+03 2.42468e+04 1.80526e+04 1.62814e+02 3.54943e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59033e+04 -2.15547e+03 -2.58755e+05 6.09515e+02 -1.43968e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61286e+04 -8.78397e+04 1.81074e+06 3.00432e+02 3.17358e+01 Constr. rmsd 3.21843e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49857999 vol min/aver 0.363! load imb.: force 11.7% pme mesh/force 1.083 Step Time 49858000 99716.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.73091e+03 2.41524e+04 1.80451e+04 2.08111e+02 3.38725e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55960e+04 -2.34606e+03 -2.58232e+05 6.33707e+02 -1.43825e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59213e+04 -8.79033e+04 1.81087e+06 2.99323e+02 -1.45452e+02 Constr. rmsd 3.01152e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49858999 vol min/aver 0.364! load imb.: force 11.1% pme mesh/force 1.067 Step Time 49859000 99718.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51857e+03 2.42584e+04 1.79845e+04 1.82114e+02 3.35569e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55294e+04 -2.56326e+03 -2.57387e+05 6.26059e+02 -1.43495e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59264e+04 -8.75687e+04 1.81079e+06 2.99350e+02 -9.01178e+01 Constr. rmsd 3.05360e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49859999 vol min/aver 0.361! load imb.: force 11.3% pme mesh/force 1.071 Step Time 49860000 99720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66068e+03 2.44172e+04 1.80479e+04 1.84067e+02 3.39019e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54928e+04 -2.35909e+03 -2.58002e+05 6.49329e+02 -1.43519e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52472e+04 -8.82721e+04 1.81093e+06 2.95715e+02 -2.82736e+02 Constr. rmsd 2.91336e-06 DD step 49860999 vol min/aver 0.370 load imb.: force 10.3% pme mesh/force 1.093 Step Time 49861000 99722.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62273e+03 2.47285e+04 1.81333e+04 1.93295e+02 3.53008e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57228e+04 -2.60480e+03 -2.57989e+05 6.14916e+02 -1.43049e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57946e+04 -8.72541e+04 1.81075e+06 2.98645e+02 1.91055e+02 Constr. rmsd 2.95253e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49861999 vol min/aver 0.353! load imb.: force 14.9% pme mesh/force 1.104 Step Time 49862000 99724.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53792e+03 2.46674e+04 1.81020e+04 2.27342e+02 3.43169e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55800e+04 -1.47170e+03 -2.58672e+05 6.53069e+02 -1.42944e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53810e+04 -8.75629e+04 1.81087e+06 2.96431e+02 3.44552e+02 Constr. rmsd 3.14740e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49862999 vol min/aver 0.336! load imb.: force 12.6% pme mesh/force 1.101 Step Time 49863000 99726.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51093e+03 2.41878e+04 1.78685e+04 2.34794e+02 3.45934e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58224e+04 -1.71130e+03 -2.58920e+05 6.37507e+02 -1.43910e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53632e+04 -8.85467e+04 1.81088e+06 2.96336e+02 1.76939e+02 Constr. rmsd 3.05961e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49863999 vol min/aver 0.338! load imb.: force 10.2% pme mesh/force 1.105 Step Time 49864000 99728.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67119e+03 2.42351e+04 1.79795e+04 1.57037e+02 3.44104e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58015e+04 -2.63773e+03 -2.57217e+05 5.92271e+02 -1.42977e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53540e+04 -8.76228e+04 1.81099e+06 2.96286e+02 1.69963e+02 Constr. rmsd 2.98406e-06 DD step 49864999 vol min/aver 0.346 load imb.: force 10.2% pme mesh/force 1.083 Step Time 49865000 99730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55149e+03 2.43367e+04 1.80842e+04 1.94219e+02 3.44075e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57452e+04 -2.56861e+03 -2.58136e+05 6.12034e+02 -1.43740e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62691e+04 -8.74712e+04 1.81126e+06 3.01185e+02 6.20666e+01 Constr. rmsd 3.11191e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49865999 vol min/aver 0.342! load imb.: force 9.1% pme mesh/force 1.092 Step Time 49866000 99732.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59302e+03 2.43176e+04 1.79852e+04 2.04136e+02 3.60148e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56403e+04 -2.53380e+03 -2.57459e+05 5.99926e+02 -1.43051e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50631e+04 -8.79879e+04 1.81127e+06 2.94730e+02 5.93546e+01 Constr. rmsd 2.95006e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49866999 vol min/aver 0.335! load imb.: force 9.1% pme mesh/force 1.091 Step Time 49867000 99734.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51161e+03 2.47405e+04 1.81077e+04 1.73697e+02 3.51724e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57036e+04 -2.20686e+03 -2.58649e+05 6.38901e+02 -1.43463e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49556e+04 -8.85072e+04 1.81132e+06 2.94154e+02 3.26279e+02 Constr. rmsd 2.93003e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49867999 vol min/aver 0.351! load imb.: force 10.1% pme mesh/force 1.085 Step Time 49868000 99736.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55935e+03 2.46315e+04 1.80213e+04 1.84304e+02 3.44694e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58075e+04 -2.06674e+03 -2.59155e+05 5.98277e+02 -1.43972e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49985e+04 -8.89740e+04 1.81143e+06 2.94384e+02 1.96885e+02 Constr. rmsd 2.85390e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49868999 vol min/aver 0.352! load imb.: force 12.5% pme mesh/force 1.034 Step Time 49869000 99738.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48952e+03 2.45603e+04 1.82064e+04 1.81170e+02 3.58733e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56452e+04 -3.33736e+03 -2.58272e+05 5.93278e+02 -1.44346e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48374e+04 -8.95088e+04 1.81135e+06 2.93521e+02 -7.09750e+01 Constr. rmsd 2.92096e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49869999 vol min/aver 0.340! load imb.: force 9.4% pme mesh/force 1.109 Step Time 49870000 99740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54452e+03 2.36552e+04 1.81009e+04 1.64747e+02 3.51991e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57129e+04 -3.09274e+03 -2.58008e+05 5.84466e+02 -1.44818e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52743e+04 -8.95438e+04 1.81135e+06 2.95860e+02 -1.83223e+02 Constr. rmsd 3.01179e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49870999 vol min/aver 0.340! load imb.: force 11.1% pme mesh/force 1.094 Step Time 49871000 99742.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31484e+03 2.42047e+04 1.79238e+04 2.11988e+02 3.42554e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55714e+04 -2.58172e+03 -2.58169e+05 6.17032e+02 -1.44482e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52631e+04 -8.92184e+04 1.81123e+06 2.95800e+02 -3.07904e+02 Constr. rmsd 2.97277e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49871999 vol min/aver 0.347! load imb.: force 9.2% pme mesh/force 1.090 Step Time 49872000 99744.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41999e+03 2.48537e+04 1.79855e+04 1.72509e+02 3.43180e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57791e+04 -2.31683e+03 -2.58603e+05 6.58104e+02 -1.43619e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48110e+04 -8.88081e+04 1.81129e+06 2.93380e+02 -3.27925e+02 Constr. rmsd 2.84468e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49872999 vol min/aver 0.330! load imb.: force 13.9% pme mesh/force 1.025 Step Time 49873000 99746.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45088e+03 2.46715e+04 1.80631e+04 2.01251e+02 3.34151e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55863e+04 -2.00792e+03 -2.58605e+05 6.41553e+02 -1.43656e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52208e+04 -8.84355e+04 1.81140e+06 2.95573e+02 -2.24722e+02 Constr. rmsd 3.08080e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49873999 vol min/aver 0.351! load imb.: force 11.5% pme mesh/force 1.094 Step Time 49874000 99748.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66686e+03 2.43288e+04 1.82348e+04 1.77639e+02 3.46528e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57020e+04 -2.38364e+03 -2.58828e+05 6.08427e+02 -1.44028e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46996e+04 -8.93282e+04 1.81141e+06 2.92784e+02 -3.78424e+02 Constr. rmsd 3.02473e-06 DD step 49874999 vol min/aver 0.357 load imb.: force 8.5% pme mesh/force 1.084 Step Time 49875000 99750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48962e+03 2.45900e+04 1.80250e+04 1.84575e+02 3.56144e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60197e+04 -1.98888e+03 -2.58917e+05 6.02638e+02 -1.43433e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54177e+04 -8.80152e+04 1.81165e+06 2.96627e+02 4.13804e+02 Constr. rmsd 2.98141e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49875999 vol min/aver 0.337! load imb.: force 12.3% pme mesh/force 1.105 Step Time 49876000 99752.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41932e+03 2.42736e+04 1.81482e+04 2.01871e+02 3.42832e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55527e+04 -2.10822e+03 -2.58921e+05 6.53318e+02 -1.44352e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50257e+04 -8.93260e+04 1.81169e+06 2.94529e+02 3.98761e+01 Constr. rmsd 3.07769e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49876999 vol min/aver 0.349! load imb.: force 9.9% pme mesh/force 1.053 Step Time 49877000 99754.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26336e+03 2.41446e+04 1.79566e+04 1.52061e+02 3.51881e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55718e+04 -1.89481e+03 -2.59426e+05 6.42004e+02 -1.45071e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51314e+04 -8.99399e+04 1.81152e+06 2.95095e+02 2.23572e+02 Constr. rmsd 2.84061e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 49877999 vol min/aver 0.359! load imb.: force 9.7% pme mesh/force 1.073 Step Time 49878000 99756.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46507e+03 2.40746e+04 1.81404e+04 1.90179e+02 3.49491e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57724e+04 -2.53632e+03 -2.57913e+05 6.35672e+02 -1.43676e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49988e+04 -8.86772e+04 1.81161e+06 2.94385e+02 2.62424e+02 Constr. rmsd 3.05568e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49878999 vol min/aver 0.348! load imb.: force 11.5% pme mesh/force 1.057 Step Time 49879000 99758.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63030e+03 2.38313e+04 1.80872e+04 2.39125e+02 3.49402e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58577e+04 -1.84999e+03 -2.59034e+05 6.03637e+02 -1.44140e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54737e+04 -8.86668e+04 1.81163e+06 2.96927e+02 4.65732e+02 Constr. rmsd 2.99509e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49879999 vol min/aver 0.348! load imb.: force 11.8% pme mesh/force 1.070 Step Time 49880000 99760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37936e+03 2.43688e+04 1.79248e+04 1.79694e+02 3.42721e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56724e+04 -2.25583e+03 -2.58804e+05 6.13521e+02 -1.44494e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54933e+04 -8.90008e+04 1.81164e+06 2.97032e+02 -4.64195e+01 Constr. rmsd 2.97348e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 49880999 vol min/aver 0.344! load imb.: force 9.9% pme mesh/force 1.085 Step Time 49881000 99762.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42458e+03 2.43856e+04 1.80513e+04 1.89166e+02 3.38866e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56163e+04 -2.30796e+03 -2.58870e+05 5.91040e+02 -1.44531e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48555e+04 -8.96758e+04 1.81182e+06 2.93618e+02 -3.98466e+01 Constr. rmsd 2.98152e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49881999 vol min/aver 0.355! load imb.: force 9.7% pme mesh/force 1.049 Step Time 49882000 99764.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54419e+03 2.38799e+04 1.79426e+04 1.69406e+02 3.47634e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56301e+04 -1.87885e+03 -2.59501e+05 5.92299e+02 -1.45145e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50700e+04 -9.00748e+04 1.81199e+06 2.94766e+02 3.16403e+02 Constr. rmsd 3.00809e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49882999 vol min/aver 0.350! load imb.: force 12.9% pme mesh/force 1.119 Step Time 49883000 99766.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33745e+03 2.41101e+04 1.79578e+04 1.89922e+02 3.47295e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55796e+04 -2.55118e+03 -2.58431e+05 6.00866e+02 -1.44733e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51564e+04 -8.95766e+04 1.81196e+06 2.95229e+02 5.91580e+01 Constr. rmsd 2.95726e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 49883999 vol min/aver 0.344! load imb.: force 10.6% pme mesh/force 1.089 Step Time 49884000 99768.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32777e+03 2.41079e+04 1.79691e+04 1.82690e+02 3.56511e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57520e+04 -2.06262e+03 -2.59045e+05 6.57034e+02 -1.44546e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54575e+04 -8.90887e+04 1.81191e+06 2.96840e+02 2.59190e+02 Constr. rmsd 2.96285e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 49884999 vol min/aver 0.350! load imb.: force 10.9% pme mesh/force 1.085 Step Time 49885000 99770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51545e+03 2.41841e+04 1.80932e+04 1.95166e+02 3.43751e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57429e+04 -2.58034e+03 -2.58518e+05 6.35878e+02 -1.44294e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56676e+04 -8.86266e+04 1.81197e+06 2.97965e+02 1.13853e+02 Constr. rmsd 3.01494e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 49885999 vol min/aver 0.358! load imb.: force 11.3% pme mesh/force 1.053 Step Time 49886000 99772.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27308e+03 2.43965e+04 1.78797e+04 2.37585e+02 3.48884e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55094e+04 -1.91711e+03 -2.58633e+05 6.51729e+02 -1.44114e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58763e+04 -8.82372e+04 1.81198e+06 2.99082e+02 3.06822e+02 Constr. rmsd 2.99845e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 49886999 vol min/aver 0.331! load imb.: force 9.2% pme mesh/force 1.057 Step Time 49887000 99774.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46804e+03 2.41371e+04 1.79287e+04 1.82713e+02 3.46125e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56215e+04 -1.74974e+03 -2.59177e+05 6.02086e+02 -1.44525e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53238e+04 -8.92011e+04 1.81197e+06 2.96125e+02 1.18075e+02 Constr. rmsd 3.08153e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49887999 vol min/aver 0.348! load imb.: force 11.2% pme mesh/force 1.068 Step Time 49888000 99776.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47623e+03 2.42658e+04 1.79472e+04 1.97464e+02 3.50206e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57542e+04 -1.33093e+03 -2.59578e+05 6.23392e+02 -1.44143e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58024e+04 -8.83407e+04 1.81203e+06 2.98686e+02 -2.48439e+01 Constr. rmsd 3.10368e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49888999 vol min/aver 0.343! load imb.: force 8.8% pme mesh/force 1.089 Step Time 49889000 99778.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65259e+03 2.42209e+04 1.80163e+04 1.60767e+02 3.46448e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56753e+04 -2.56898e+03 -2.58146e+05 6.68487e+02 -1.43856e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54707e+04 -8.83849e+04 1.81198e+06 2.96911e+02 -4.83817e+02 Constr. rmsd 2.95550e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 49889999 vol min/aver 0.322! load imb.: force 18.2% pme mesh/force 1.091 Step Time 49890000 99780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50526e+03 2.42511e+04 1.79738e+04 1.63856e+02 3.45468e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55499e+04 -2.22297e+03 -2.58618e+05 6.02575e+02 -1.44339e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54248e+04 -8.89147e+04 1.81186e+06 2.96665e+02 -3.71785e+02 Constr. rmsd 2.97191e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49890999 vol min/aver 0.319! load imb.: force 10.4% pme mesh/force 1.076 Step Time 49891000 99782.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22641e+03 2.42744e+04 1.78688e+04 1.78243e+02 3.45667e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56481e+04 -1.85816e+03 -2.58843e+05 6.08615e+02 -1.44439e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53750e+04 -8.90645e+04 1.81188e+06 2.96399e+02 -1.21367e+02 Constr. rmsd 2.95734e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49891999 vol min/aver 0.333! load imb.: force 12.4% pme mesh/force 1.102 Step Time 49892000 99784.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50237e+03 2.44450e+04 1.80090e+04 1.75210e+02 3.46165e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57160e+04 -2.45647e+03 -2.58310e+05 6.22158e+02 -1.43835e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43235e+04 -8.95111e+04 1.81205e+06 2.90771e+02 -5.32207e+02 Constr. rmsd 3.14421e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49892999 vol min/aver 0.326! load imb.: force 11.8% pme mesh/force 1.129 Step Time 49893000 99786.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41053e+03 2.44075e+04 1.80881e+04 1.83258e+02 3.45721e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56539e+04 -2.35448e+03 -2.58568e+05 6.39168e+02 -1.44083e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49569e+04 -8.91263e+04 1.81209e+06 2.94161e+02 -2.70844e+02 Constr. rmsd 3.06674e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49893999 vol min/aver 0.329! load imb.: force 12.4% pme mesh/force 1.061 Step Time 49894000 99788.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57988e+03 2.43121e+04 1.79986e+04 2.14335e+02 3.48134e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56888e+04 -2.07505e+03 -2.59185e+05 6.37089e+02 -1.44348e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50808e+04 -8.92670e+04 1.81211e+06 2.94824e+02 -2.65970e+02 Constr. rmsd 3.05345e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49894999 vol min/aver 0.351! load imb.: force 11.4% pme mesh/force 1.068 Step Time 49895000 99790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48987e+03 2.42456e+04 1.79301e+04 1.67622e+02 3.49057e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55149e+04 -2.23327e+03 -2.58884e+05 6.08457e+02 -1.44670e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49843e+04 -8.96859e+04 1.81220e+06 2.94307e+02 -7.45195e+01 Constr. rmsd 3.00722e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49895999 vol min/aver 0.348! load imb.: force 11.3% pme mesh/force 1.134 Step Time 49896000 99792.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45809e+03 2.42780e+04 1.79853e+04 2.13016e+02 3.49743e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55918e+04 -1.90778e+03 -2.59632e+05 6.19058e+02 -1.44897e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49514e+04 -8.99458e+04 1.81233e+06 2.94131e+02 6.37241e+01 Constr. rmsd 2.90593e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49896999 vol min/aver 0.366! load imb.: force 11.0% pme mesh/force 1.050 Step Time 49897000 99794.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46202e+03 2.43052e+04 1.78780e+04 1.59727e+02 3.46942e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56406e+04 -1.84816e+03 -2.59667e+05 6.31395e+02 -1.44969e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53819e+04 -8.95868e+04 1.81249e+06 2.96435e+02 -2.49404e+02 Constr. rmsd 2.98144e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49897999 vol min/aver 0.355! load imb.: force 15.6% pme mesh/force 1.101 Step Time 49898000 99796.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46666e+03 2.40690e+04 1.79909e+04 2.13447e+02 3.47258e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55723e+04 -2.65774e+03 -2.59250e+05 6.45413e+02 -1.45477e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52926e+04 -9.01848e+04 1.81243e+06 2.95958e+02 -6.03319e+02 Constr. rmsd 2.97797e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49898999 vol min/aver 0.327! load imb.: force 13.4% pme mesh/force 1.114 Step Time 49899000 99798.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42767e+03 2.42178e+04 1.80045e+04 2.03097e+02 3.50949e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57404e+04 -2.43530e+03 -2.59300e+05 6.24216e+02 -1.45008e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56131e+04 -8.93952e+04 1.81245e+06 2.97673e+02 -4.59966e+02 Constr. rmsd 2.95281e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49899999 vol min/aver 0.333! load imb.: force 9.0% pme mesh/force 1.105 Step Time 49900000 99800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51365e+03 2.42601e+04 1.79516e+04 1.47875e+02 3.48977e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56509e+04 -1.42313e+03 -2.59764e+05 6.04495e+02 -1.44569e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50671e+04 -8.95017e+04 1.81258e+06 2.94751e+02 3.82269e+02 Constr. rmsd 2.88013e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49900999 vol min/aver 0.316! load imb.: force 11.8% pme mesh/force 1.103 Step Time 49901000 99802.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56821e+03 2.44341e+04 1.78654e+04 2.03580e+02 3.49519e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56214e+04 -1.67681e+03 -2.59156e+05 6.21690e+02 -1.44023e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54920e+04 -8.85310e+04 1.81262e+06 2.97025e+02 9.75078e+01 Constr. rmsd 2.97728e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49901999 vol min/aver 0.315! load imb.: force 13.1% pme mesh/force 1.091 Step Time 49902000 99804.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38788e+03 2.40762e+04 1.81033e+04 1.67542e+02 3.51715e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56493e+04 -2.30259e+03 -2.59026e+05 6.36363e+02 -1.44790e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49030e+04 -8.98874e+04 1.81257e+06 2.93873e+02 2.91629e+02 Constr. rmsd 2.89957e-06 DD step 49902999 vol min/aver 0.335 load imb.: force 10.8% pme mesh/force 1.081 Step Time 49903000 99806.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61264e+03 2.45727e+04 1.80224e+04 2.07757e+02 3.42504e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55076e+04 -2.65909e+03 -2.57910e+05 6.47059e+02 -1.43574e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48179e+04 -8.87565e+04 1.81264e+06 2.93417e+02 -6.22469e+02 Constr. rmsd 2.96222e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 49903999 vol min/aver 0.336! load imb.: force 14.2% pme mesh/force 1.078 Step Time 49904000 99808.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49049e+03 2.38546e+04 1.80278e+04 1.95614e+02 3.50310e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57791e+04 -2.15732e+03 -2.58872e+05 5.91175e+02 -1.44588e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50938e+04 -8.94939e+04 1.81275e+06 2.94894e+02 3.11300e+01 Constr. rmsd 3.03225e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 49904999 vol min/aver 0.315! load imb.: force 11.0% pme mesh/force 1.102 Step Time 49905000 99810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45513e+03 2.44842e+04 1.80102e+04 1.67154e+02 3.45667e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55876e+04 -2.67725e+03 -2.58548e+05 6.44433e+02 -1.44420e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51767e+04 -8.92433e+04 1.81278e+06 2.95338e+02 2.64128e+02 Constr. rmsd 2.89170e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 49905999 vol min/aver 0.324! load imb.: force 10.9% pme mesh/force 1.052 Step Time 49906000 99812.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49283e+03 2.46996e+04 1.78491e+04 1.86124e+02 3.41164e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56696e+04 -1.63029e+03 -2.59023e+05 6.19986e+02 -1.43725e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58331e+04 -8.78916e+04 1.81291e+06 2.98851e+02 7.51832e+01 Constr. rmsd 3.06879e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 49906999 vol min/aver 0.361! load imb.: force 10.9% pme mesh/force 1.106 Step Time 49907000 99814.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53220e+03 2.48116e+04 1.80441e+04 1.99803e+02 3.47903e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58044e+04 -2.35680e+03 -2.58544e+05 6.03934e+02 -1.43426e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46957e+04 -8.87300e+04 1.81295e+06 2.92763e+02 -2.06865e+02 Constr. rmsd 2.83437e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49907999 vol min/aver 0.338! load imb.: force 12.5% pme mesh/force 1.122 Step Time 49908000 99816.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52622e+03 2.44076e+04 1.80351e+04 2.35460e+02 3.48104e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57354e+04 -2.32461e+03 -2.59015e+05 6.46668e+02 -1.44272e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51358e+04 -8.91360e+04 1.81298e+06 2.95119e+02 2.54032e+02 Constr. rmsd 2.96995e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 49908999 vol min/aver 0.329! load imb.: force 9.5% pme mesh/force 1.071 Step Time 49909000 99818.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54468e+03 2.41012e+04 1.79883e+04 1.69730e+02 3.49346e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57678e+04 -2.46391e+03 -2.59483e+05 5.89665e+02 -1.45292e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46063e+04 -9.06859e+04 1.81303e+06 2.92284e+02 -4.76061e+01 Constr. rmsd 2.96047e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 49909999 vol min/aver 0.357! load imb.: force 8.4% pme mesh/force 1.114 Step Time 49910000 99820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27277e+03 2.42441e+04 1.79352e+04 1.87902e+02 3.51933e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59622e+04 -2.58254e+03 -2.59349e+05 6.07733e+02 -1.45202e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51664e+04 -9.00359e+04 1.81302e+06 2.95282e+02 -3.73710e+02 Constr. rmsd 2.90925e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49910999 vol min/aver 0.357! load imb.: force 11.1% pme mesh/force 1.080 Step Time 49911000 99822.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67381e+03 2.47081e+04 1.80772e+04 1.88261e+02 3.38603e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55347e+04 -2.30812e+03 -2.58024e+05 6.12551e+02 -1.43152e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48134e+04 -8.83383e+04 1.81300e+06 2.93393e+02 1.81084e+02 Constr. rmsd 2.94274e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49911999 vol min/aver 0.355! load imb.: force 10.8% pme mesh/force 1.076 Step Time 49912000 99824.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43625e+03 2.44981e+04 1.79789e+04 1.82461e+02 3.45198e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59237e+04 -2.52412e+03 -2.58337e+05 6.00669e+02 -1.43789e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60601e+04 -8.77289e+04 1.81297e+06 3.00066e+02 2.14497e+02 Constr. rmsd 3.07889e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 49912999 vol min/aver 0.341! load imb.: force 15.4% pme mesh/force 1.079 Step Time 49913000 99826.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42980e+03 2.48958e+04 1.82037e+04 1.71116e+02 3.46885e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57980e+04 -2.56933e+03 -2.57635e+05 6.56367e+02 -1.42581e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49984e+04 -8.75828e+04 1.81298e+06 2.94383e+02 4.89590e+00 Constr. rmsd 2.94027e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49913999 vol min/aver 0.332! load imb.: force 12.6% pme mesh/force 1.069 Step Time 49914000 99828.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60015e+03 2.45197e+04 1.81810e+04 1.92413e+02 3.42997e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58834e+04 -2.07494e+03 -2.58525e+05 6.25698e+02 -1.43168e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61782e+04 -8.69898e+04 1.81312e+06 3.00698e+02 1.77105e+02 Constr. rmsd 2.98361e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49914999 vol min/aver 0.343! load imb.: force 12.9% pme mesh/force 1.088 Step Time 49915000 99830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38475e+03 2.43710e+04 1.81213e+04 1.82144e+02 3.57805e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58463e+04 -1.71072e+03 -2.59633e+05 6.23211e+02 -1.44236e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58449e+04 -8.83915e+04 1.81300e+06 2.98914e+02 4.38537e+02 Constr. rmsd 2.94771e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49915999 vol min/aver 0.352! load imb.: force 9.9% pme mesh/force 1.061 Step Time 49916000 99832.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46730e+03 2.38632e+04 1.80541e+04 1.87511e+02 3.47311e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57953e+04 -2.72593e+03 -2.58178e+05 6.40486e+02 -1.44422e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52565e+04 -8.91660e+04 1.81304e+06 2.95764e+02 -4.17463e+02 Constr. rmsd 2.91003e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49916999 vol min/aver 0.340! load imb.: force 9.4% pme mesh/force 1.102 Step Time 49917000 99834.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63714e+03 2.43777e+04 1.79556e+04 1.71100e+02 3.51625e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57944e+04 -2.74131e+03 -2.58373e+05 6.49667e+02 -1.44012e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50444e+04 -8.89676e+04 1.81302e+06 2.94629e+02 -1.98950e+02 Constr. rmsd 2.85871e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 49917999 vol min/aver 0.348! load imb.: force 10.7% pme mesh/force 1.139 Step Time 49918000 99836.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44334e+03 2.41311e+04 1.79001e+04 2.04093e+02 3.50509e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60513e+04 -1.79891e+03 -2.59293e+05 6.14501e+02 -1.44242e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56451e+04 -8.85971e+04 1.81307e+06 2.97845e+02 9.32144e+01 Constr. rmsd 2.95778e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 49918999 vol min/aver 0.362! load imb.: force 11.0% pme mesh/force 1.087 Step Time 49919000 99838.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39652e+03 2.43652e+04 1.79795e+04 2.03055e+02 3.53050e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59850e+04 -2.61180e+03 -2.58693e+05 5.93711e+02 -1.44251e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63008e+04 -8.79503e+04 1.81323e+06 3.01354e+02 3.39405e+02 Constr. rmsd 3.03732e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 49919999 vol min/aver 0.347! load imb.: force 8.0% pme mesh/force 1.097 Step Time 49920000 99840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38381e+03 2.42800e+04 1.80573e+04 1.60734e+02 3.43114e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58414e+04 -2.18203e+03 -2.58530e+05 6.16236e+02 -1.43941e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56893e+04 -8.82521e+04 1.81316e+06 2.98081e+02 6.08521e-01 Constr. rmsd 3.01015e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49920999 vol min/aver 0.346! load imb.: force 10.5% pme mesh/force 1.102 Step Time 49921000 99842.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41443e+03 2.41689e+04 1.82944e+04 1.96441e+02 3.39872e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58939e+04 -3.05247e+03 -2.58178e+05 6.13520e+02 -1.44250e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53905e+04 -8.88594e+04 1.81326e+06 2.96482e+02 -6.19038e+02 Constr. rmsd 3.02538e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 49921999 vol min/aver 0.350! load imb.: force 12.1% pme mesh/force 1.062 Step Time 49922000 99844.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45664e+03 2.42226e+04 1.80712e+04 1.48215e+02 3.37408e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59040e+04 -1.71962e+03 -2.60065e+05 6.60006e+02 -1.44947e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52537e+04 -8.96938e+04 1.81341e+06 2.95749e+02 3.83981e+02 Constr. rmsd 2.87616e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49922999 vol min/aver 0.350! load imb.: force 8.5% pme mesh/force 1.084 Step Time 49923000 99846.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57731e+03 2.40668e+04 1.80230e+04 2.26728e+02 3.46130e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.61340e+04 -2.08934e+03 -2.59715e+05 6.33295e+02 -1.44682e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49363e+04 -8.97458e+04 1.81343e+06 2.94051e+02 1.70473e+02 Constr. rmsd 2.89985e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49923999 vol min/aver 0.314! load imb.: force 9.4% pme mesh/force 1.095 Step Time 49924000 99848.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61349e+03 2.47391e+04 1.79678e+04 1.88514e+02 3.46495e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57840e+04 -2.54841e+03 -2.58124e+05 6.01197e+02 -1.43313e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55792e+04 -8.77340e+04 1.81342e+06 2.97492e+02 1.62153e+02 Constr. rmsd 3.05074e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49924999 vol min/aver 0.323! load imb.: force 15.0% pme mesh/force 1.059 Step Time 49925000 99850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49066e+03 2.40885e+04 1.80231e+04 1.81618e+02 3.45523e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59441e+04 -2.47417e+03 -2.59269e+05 6.32515e+02 -1.44928e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54000e+04 -8.95278e+04 1.81357e+06 2.96533e+02 2.41295e+02 Constr. rmsd 2.98683e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49925999 vol min/aver 0.333! load imb.: force 18.6% pme mesh/force 1.086 Step Time 49926000 99852.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53563e+03 2.45262e+04 1.80101e+04 1.80301e+02 3.47591e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59468e+04 -2.03858e+03 -2.59132e+05 6.16540e+02 -1.43880e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45188e+04 -8.93609e+04 1.81368e+06 2.91816e+02 4.34079e+02 Constr. rmsd 3.05428e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 49926999 vol min/aver 0.324! load imb.: force 9.9% pme mesh/force 1.076 Step Time 49927000 99854.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36534e+03 2.41923e+04 1.79887e+04 2.10141e+02 3.44929e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59962e+04 -2.73213e+03 -2.59058e+05 6.18084e+02 -1.44970e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51711e+04 -8.97992e+04 1.81365e+06 2.95307e+02 2.15957e+02 Constr. rmsd 3.07988e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49927999 vol min/aver 0.331! load imb.: force 12.4% pme mesh/force 1.074 Step Time 49928000 99856.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37355e+03 2.43339e+04 1.81717e+04 1.82672e+02 3.49898e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60561e+04 -2.34823e+03 -2.58930e+05 6.34495e+02 -1.44027e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57460e+04 -8.82813e+04 1.81375e+06 2.98385e+02 5.06666e+02 Constr. rmsd 3.12415e-06 DD step 49928999 vol min/aver 0.334 load imb.: force 13.4% pme mesh/force 1.075 Step Time 49929000 99858.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44102e+03 2.41546e+04 1.81822e+04 1.62549e+02 3.46812e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59675e+04 -2.62122e+03 -2.59160e+05 5.95707e+02 -1.44810e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56219e+04 -8.91877e+04 1.81387e+06 2.97721e+02 -2.81790e+01 Constr. rmsd 3.03474e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 49929999 vol min/aver 0.347! load imb.: force 8.3% pme mesh/force 1.130 Step Time 49930000 99860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31492e+03 2.39902e+04 1.78982e+04 1.75462e+02 3.46768e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59780e+04 -2.36094e+03 -2.59851e+05 5.83765e+02 -1.45804e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47939e+04 -9.10100e+04 1.81386e+06 2.93288e+02 -1.60259e+02 Constr. rmsd 2.92459e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 49930999 vol min/aver 0.330! load imb.: force 9.9% pme mesh/force 1.113 Step Time 49931000 99862.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62321e+03 2.41997e+04 1.79987e+04 1.91179e+02 3.50225e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60114e+04 -2.59762e+03 -2.59305e+05 6.25038e+02 -1.44751e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43085e+04 -9.04426e+04 1.81396e+06 2.90690e+02 -7.94917e+02 Constr. rmsd 2.90081e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49931999 vol min/aver 0.344! load imb.: force 10.4% pme mesh/force 1.102 Step Time 49932000 99864.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49093e+03 2.40755e+04 1.78800e+04 1.60725e+02 3.46964e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58190e+04 -2.40220e+03 -2.59570e+05 6.26136e+02 -1.45451e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58237e+04 -8.96269e+04 1.81386e+06 2.98800e+02 -2.58437e+02 Constr. rmsd 2.99018e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49932999 vol min/aver 0.340! load imb.: force 10.8% pme mesh/force 1.119 Step Time 49933000 99866.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33320e+03 2.41326e+04 1.79236e+04 2.03417e+02 3.49275e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57955e+04 -2.82541e+03 -2.58903e+05 5.99238e+02 -1.45248e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57515e+04 -8.94965e+04 1.81382e+06 2.98414e+02 2.33411e+02 Constr. rmsd 3.13299e-06 DD step 49933999 vol min/aver 0.332 load imb.: force 10.9% pme mesh/force 1.073 Step Time 49934000 99868.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66622e+03 2.41286e+04 1.79985e+04 1.80404e+02 3.56624e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58794e+04 -2.81766e+03 -2.58713e+05 6.56925e+02 -1.44454e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54276e+04 -8.90264e+04 1.81386e+06 2.96680e+02 -2.48316e+02 Constr. rmsd 3.07795e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 49934999 vol min/aver 0.336! load imb.: force 13.3% pme mesh/force 1.095 Step Time 49935000 99870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57667e+03 2.43282e+04 1.82243e+04 1.49265e+02 3.52129e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59379e+04 -2.53921e+03 -2.58887e+05 5.97094e+02 -1.44091e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58602e+04 -8.82311e+04 1.81394e+06 2.98996e+02 -1.11855e+01 Constr. rmsd 2.94834e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49935999 vol min/aver 0.320! load imb.: force 10.3% pme mesh/force 1.093 Step Time 49936000 99872.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51436e+03 2.41114e+04 1.80571e+04 1.99124e+02 3.51846e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58375e+04 -2.88099e+03 -2.58254e+05 6.68246e+02 -1.44229e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48320e+04 -8.93967e+04 1.81398e+06 2.93492e+02 -1.28495e+02 Constr. rmsd 3.04946e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 49936999 vol min/aver 0.354! load imb.: force 11.8% pme mesh/force 1.076 Step Time 49937000 99874.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41377e+03 2.42718e+04 1.80139e+04 1.67726e+02 3.37470e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57005e+04 -2.04787e+03 -2.59540e+05 6.33858e+02 -1.45012e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59342e+04 -8.90774e+04 1.81403e+06 2.99392e+02 -2.28436e+01 Constr. rmsd 3.12679e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 49937999 vol min/aver 0.343! load imb.: force 11.7% pme mesh/force 1.091 Step Time 49938000 99876.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70425e+03 2.44135e+04 1.80317e+04 1.93668e+02 3.51614e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58264e+04 -1.91313e+03 -2.59998e+05 6.15876e+02 -1.44610e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58438e+04 -8.87661e+04 1.81409e+06 2.98908e+02 -2.68034e+02 Constr. rmsd 3.04619e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49938999 vol min/aver 0.351! load imb.: force 12.5% pme mesh/force 1.096 Step Time 49939000 99878.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70136e+03 2.41092e+04 1.81822e+04 2.32564e+02 3.46719e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56178e+04 -2.76988e+03 -2.58405e+05 6.45486e+02 -1.44219e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53775e+04 -8.88413e+04 1.81396e+06 2.96412e+02 -5.36101e+02 Constr. rmsd 3.08220e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49939999 vol min/aver 0.353! load imb.: force 12.0% pme mesh/force 1.086 Step Time 49940000 99880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57703e+03 2.41483e+04 1.82027e+04 1.89515e+02 3.38090e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56431e+04 -2.35331e+03 -2.59102e+05 6.42066e+02 -1.44672e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53207e+04 -8.93513e+04 1.81414e+06 2.96108e+02 -5.78264e+02 Constr. rmsd 3.00746e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49940999 vol min/aver 0.347! load imb.: force 9.7% pme mesh/force 1.100 Step Time 49941000 99882.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38990e+03 2.42762e+04 1.81062e+04 1.85329e+02 3.43304e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57791e+04 -2.22232e+03 -2.58510e+05 6.10162e+02 -1.43952e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53835e+04 -8.85685e+04 1.81420e+06 2.96444e+02 1.38324e+02 Constr. rmsd 2.94803e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49941999 vol min/aver 0.338! load imb.: force 12.5% pme mesh/force 1.081 Step Time 49942000 99884.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48089e+03 2.43651e+04 1.80463e+04 2.12558e+02 3.51868e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57974e+04 -1.99198e+03 -2.58762e+05 6.49947e+02 -1.43683e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54512e+04 -8.82319e+04 1.81418e+06 2.96807e+02 -1.37997e+02 Constr. rmsd 3.06108e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49942999 vol min/aver 0.339! load imb.: force 10.6% pme mesh/force 1.098 Step Time 49943000 99886.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59276e+03 2.41862e+04 1.80428e+04 2.00587e+02 3.41212e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59804e+04 -2.02343e+03 -2.59019e+05 6.38102e+02 -1.43989e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53093e+04 -8.86799e+04 1.81434e+06 2.96047e+02 3.22090e+01 Constr. rmsd 2.89255e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49943999 vol min/aver 0.329! load imb.: force 10.9% pme mesh/force 1.087 Step Time 49944000 99888.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50603e+03 2.43218e+04 1.79892e+04 1.83401e+02 3.57443e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59239e+04 -2.21604e+03 -2.59470e+05 6.49418e+02 -1.44538e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51827e+04 -8.93549e+04 1.81426e+06 2.95369e+02 4.05254e+02 Constr. rmsd 2.84795e-06 DD step 49944999 vol min/aver 0.337 load imb.: force 14.2% pme mesh/force 1.121 Step Time 49945000 99890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32207e+03 2.43238e+04 1.81726e+04 2.25707e+02 3.45630e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57602e+04 -2.26719e+03 -2.58903e+05 6.02113e+02 -1.44307e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54543e+04 -8.88527e+04 1.81441e+06 2.96823e+02 3.92542e+02 Constr. rmsd 3.07692e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49945999 vol min/aver 0.328! load imb.: force 12.6% pme mesh/force 1.083 Step Time 49946000 99892.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34075e+03 2.38935e+04 1.79339e+04 2.16977e+02 3.49146e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58611e+04 -2.28718e+03 -2.58946e+05 6.14097e+02 -1.44881e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47370e+04 -9.01442e+04 1.81440e+06 2.92984e+02 1.41105e+02 Constr. rmsd 2.94770e-06 DD step 49946999 vol min/aver 0.344 load imb.: force 11.1% pme mesh/force 1.102 Step Time 49947000 99894.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57475e+03 2.41731e+04 1.78391e+04 2.05473e+02 3.43317e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57829e+04 -2.02331e+03 -2.59191e+05 6.19813e+02 -1.44586e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51907e+04 -8.93953e+04 1.81440e+06 2.95412e+02 5.38083e+02 Constr. rmsd 2.91969e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 49947999 vol min/aver 0.345! load imb.: force 9.4% pme mesh/force 1.083 Step Time 49948000 99896.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47217e+03 2.46263e+04 1.80113e+04 1.97579e+02 3.54670e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57781e+04 -1.27370e+03 -2.60191e+05 6.48770e+02 -1.44184e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52624e+04 -8.89214e+04 1.81458e+06 2.95796e+02 5.41081e+02 Constr. rmsd 3.00209e-06 DD step 49948999 vol min/aver 0.338 load imb.: force 18.2% pme mesh/force 1.073 Step Time 49949000 99898.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45730e+03 2.38753e+04 1.80249e+04 2.13493e+02 3.47553e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60328e+04 -2.66326e+03 -2.58413e+05 6.46730e+02 -1.44350e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54288e+04 -8.89217e+04 1.81443e+06 2.96687e+02 -3.80611e+02 Constr. rmsd 3.14308e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49949999 vol min/aver 0.341! load imb.: force 10.0% pme mesh/force 1.115 Step Time 49950000 99900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41629e+03 2.44293e+04 1.80075e+04 1.91872e+02 3.41546e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58593e+04 -1.85149e+03 -2.59268e+05 6.36174e+02 -1.44163e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51201e+04 -8.90432e+04 1.81458e+06 2.95034e+02 2.00435e+02 Constr. rmsd 3.07717e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 49950999 vol min/aver 0.348! load imb.: force 12.4% pme mesh/force 1.092 Step Time 49951000 99902.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51084e+03 2.39075e+04 1.79974e+04 1.96365e+02 3.44315e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56470e+04 -2.04037e+03 -2.58427e+05 6.15435e+02 -1.44149e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55910e+04 -8.85583e+04 1.81453e+06 2.97555e+02 2.11561e+02 Constr. rmsd 3.04017e-06 DD step 49951999 vol min/aver 0.341 load imb.: force 12.0% pme mesh/force 1.089 Step Time 49952000 99904.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49760e+03 2.44070e+04 1.80029e+04 2.06346e+02 3.33211e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55613e+04 -2.52275e+03 -2.58479e+05 6.19132e+02 -1.44376e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51766e+04 -8.91991e+04 1.81471e+06 2.95337e+02 -3.93283e+02 Constr. rmsd 2.92152e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 49952999 vol min/aver 0.356! load imb.: force 13.5% pme mesh/force 1.099 Step Time 49953000 99906.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54736e+03 2.43855e+04 1.81202e+04 1.67187e+02 3.43997e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56827e+04 -2.73804e+03 -2.58159e+05 6.25118e+02 -1.43929e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50863e+04 -8.88422e+04 1.81472e+06 2.94854e+02 -3.55544e+02 Constr. rmsd 2.87810e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49953999 vol min/aver 0.353! load imb.: force 13.0% pme mesh/force 1.108 Step Time 49954000 99908.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46987e+03 2.44955e+04 1.80558e+04 1.81617e+02 3.57033e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59224e+04 -2.14047e+03 -2.58610e+05 6.22205e+02 -1.43433e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51463e+04 -8.82868e+04 1.81479e+06 2.95175e+02 2.53728e+02 Constr. rmsd 2.93140e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49954999 vol min/aver 0.340! load imb.: force 11.2% pme mesh/force 1.072 Step Time 49955000 99910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45332e+03 2.43107e+04 1.79053e+04 1.65329e+02 3.42975e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54894e+04 -2.78477e+03 -2.58242e+05 6.13677e+02 -1.44659e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53141e+04 -8.93454e+04 1.81486e+06 2.96073e+02 1.02160e+02 Constr. rmsd 3.00893e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49955999 vol min/aver 0.335! load imb.: force 12.3% pme mesh/force 1.094 Step Time 49956000 99912.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50655e+03 2.43977e+04 1.80033e+04 1.91775e+02 3.52323e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56727e+04 -1.92966e+03 -2.59397e+05 6.53073e+02 -1.44378e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57300e+04 -8.86482e+04 1.81486e+06 2.98299e+02 2.25931e+02 Constr. rmsd 3.01494e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 49956999 vol min/aver 0.338! load imb.: force 11.6% pme mesh/force 1.109 Step Time 49957000 99914.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66285e+03 2.42870e+04 1.80884e+04 2.11620e+02 3.41791e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56519e+04 -3.25663e+03 -2.57507e+05 5.80707e+02 -1.43863e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58020e+04 -8.80612e+04 1.81483e+06 2.98684e+02 -4.98276e+02 Constr. rmsd 2.92080e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 49957999 vol min/aver 0.345! load imb.: force 11.3% pme mesh/force 1.094 Step Time 49958000 99916.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41678e+03 2.46658e+04 1.82831e+04 1.58098e+02 3.45045e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55665e+04 -2.50887e+03 -2.57656e+05 6.30020e+02 -1.42994e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56316e+04 -8.73623e+04 1.81469e+06 2.97773e+02 6.26420e+01 Constr. rmsd 3.06059e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49958999 vol min/aver 0.351! load imb.: force 11.6% pme mesh/force 1.102 Step Time 49959000 99918.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49112e+03 2.43193e+04 1.80764e+04 2.05802e+02 3.44587e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55945e+04 -2.01964e+03 -2.58789e+05 6.08789e+02 -1.44067e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62469e+04 -8.78201e+04 1.81470e+06 3.01066e+02 -1.96917e+02 Constr. rmsd 2.96076e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49959999 vol min/aver 0.353! load imb.: force 14.3% pme mesh/force 1.065 Step Time 49960000 99920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49840e+03 2.44519e+04 1.80075e+04 1.76522e+02 3.38497e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56371e+04 -1.96860e+03 -2.58846e+05 5.90075e+02 -1.44068e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55405e+04 -8.85273e+04 1.81476e+06 2.97285e+02 1.51088e+02 Constr. rmsd 3.08908e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49960999 vol min/aver 0.335! load imb.: force 9.9% pme mesh/force 1.105 Step Time 49961000 99922.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68804e+03 2.44589e+04 1.81022e+04 2.17992e+02 3.46547e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56452e+04 -2.30566e+03 -2.58608e+05 5.79220e+02 -1.43757e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60617e+04 -8.76949e+04 1.81501e+06 3.00074e+02 -2.66568e+02 Constr. rmsd 2.98225e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49961999 vol min/aver 0.325! load imb.: force 10.2% pme mesh/force 1.117 Step Time 49962000 99924.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50039e+03 2.42480e+04 1.80614e+04 1.59519e+02 3.32886e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58560e+04 -2.34158e+03 -2.58442e+05 6.29437e+02 -1.44000e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62287e+04 -8.77710e+04 1.81492e+06 3.00968e+02 -2.32789e+02 Constr. rmsd 3.06641e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49962999 vol min/aver 0.314! load imb.: force 9.7% pme mesh/force 1.108 Step Time 49963000 99926.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48595e+03 2.43449e+04 1.82371e+04 2.01329e+02 3.60336e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56619e+04 -2.83062e+03 -2.57820e+05 6.44942e+02 -1.43471e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58716e+04 -8.75996e+04 1.81490e+06 2.99057e+02 -7.16651e+01 Constr. rmsd 2.87274e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49963999 vol min/aver 0.321! load imb.: force 13.8% pme mesh/force 1.080 Step Time 49964000 99928.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25245e+03 2.45025e+04 1.78655e+04 1.90031e+02 3.46165e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56320e+04 -1.82962e+03 -2.58854e+05 5.96033e+02 -1.44183e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51842e+04 -8.89990e+04 1.81485e+06 2.95378e+02 4.66725e+02 Constr. rmsd 2.86459e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49964999 vol min/aver 0.331! load imb.: force 10.4% pme mesh/force 1.109 Step Time 49965000 99930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42492e+03 2.39725e+04 1.79368e+04 1.94031e+02 3.43949e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55290e+04 -2.43851e+03 -2.58176e+05 6.41061e+02 -1.44477e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55349e+04 -8.89419e+04 1.81508e+06 2.97255e+02 2.17882e+02 Constr. rmsd 3.01419e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49965999 vol min/aver 0.311! load imb.: force 17.3% pme mesh/force 1.071 Step Time 49966000 99932.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46583e+03 2.43056e+04 1.78478e+04 1.50321e+02 3.50813e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57061e+04 -1.83711e+03 -2.59288e+05 6.26268e+02 -1.44515e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43482e+04 -9.01669e+04 1.81517e+06 2.90903e+02 6.18624e+01 Constr. rmsd 2.98983e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49966999 vol min/aver 0.340! load imb.: force 9.8% pme mesh/force 1.091 Step Time 49967000 99934.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61802e+03 2.46251e+04 1.80822e+04 2.00888e+02 3.38145e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55367e+04 -1.70845e+03 -2.59228e+05 6.31863e+02 -1.43861e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54563e+04 -8.84042e+04 1.81528e+06 2.96834e+02 4.09382e+01 Constr. rmsd 2.90338e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49967999 vol min/aver 0.356! load imb.: force 11.6% pme mesh/force 1.093 Step Time 49968000 99936.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45631e+03 2.43834e+04 1.80880e+04 1.72017e+02 3.47451e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55577e+04 -2.04262e+03 -2.59269e+05 6.38641e+02 -1.44541e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58661e+04 -8.86748e+04 1.81530e+06 2.99027e+02 4.20072e+02 Constr. rmsd 3.14136e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49968999 vol min/aver 0.369! load imb.: force 9.2% pme mesh/force 1.074 Step Time 49969000 99938.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53432e+03 2.43656e+04 1.82340e+04 1.86779e+02 3.46096e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58712e+04 -2.16066e+03 -2.58609e+05 6.19501e+02 -1.43498e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48798e+04 -8.86180e+04 1.81524e+06 2.93748e+02 4.50680e+01 Constr. rmsd 2.91437e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49969999 vol min/aver 0.351! load imb.: force 10.9% pme mesh/force 1.070 Step Time 49970000 99940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44367e+03 2.44925e+04 1.80561e+04 1.68331e+02 3.48735e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56738e+04 -1.87838e+03 -2.59565e+05 6.18595e+02 -1.44503e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44735e+04 -9.00296e+04 1.81535e+06 2.91574e+02 2.08239e+02 Constr. rmsd 2.94150e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49970999 vol min/aver 0.361! load imb.: force 10.0% pme mesh/force 1.085 Step Time 49971000 99942.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57207e+03 2.45413e+04 1.79934e+04 2.28052e+02 3.39641e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57063e+04 -2.59770e+03 -2.58915e+05 5.98601e+02 -1.44477e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53048e+04 -8.91719e+04 1.81555e+06 2.96023e+02 -1.85978e+02 Constr. rmsd 3.01585e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49971999 vol min/aver 0.357! load imb.: force 13.8% pme mesh/force 1.082 Step Time 49972000 99944.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49322e+03 2.42716e+04 1.81638e+04 1.99341e+02 3.49979e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59162e+04 -2.19769e+03 -2.59484e+05 5.74302e+02 -1.44564e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57276e+04 -8.88360e+04 1.81562e+06 2.98286e+02 4.64483e+02 Constr. rmsd 2.94220e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49972999 vol min/aver 0.358! load imb.: force 9.8% pme mesh/force 1.109 Step Time 49973000 99946.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60231e+03 2.43863e+04 1.79805e+04 1.88529e+02 3.44953e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58039e+04 -2.54215e+03 -2.58434e+05 5.99477e+02 -1.43966e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51449e+04 -8.88208e+04 1.81558e+06 2.95167e+02 -2.40879e+02 Constr. rmsd 3.00609e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 49973999 vol min/aver 0.349! load imb.: force 16.1% pme mesh/force 1.075 Step Time 49974000 99948.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61262e+03 2.42799e+04 1.80054e+04 2.06230e+02 3.39417e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59576e+04 -2.46094e+03 -2.58676e+05 5.94423e+02 -1.44087e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55213e+04 -8.85654e+04 1.81566e+06 2.97182e+02 -3.96690e+02 Constr. rmsd 2.88573e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 49974999 vol min/aver 0.367! load imb.: force 9.7% pme mesh/force 1.085 Step Time 49975000 99950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56115e+03 2.42160e+04 1.81661e+04 1.66180e+02 3.40749e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57427e+04 -3.04127e+03 -2.57647e+05 6.14349e+02 -1.43814e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52117e+04 -8.86026e+04 1.81564e+06 2.95525e+02 9.80685e+01 Constr. rmsd 3.09260e-06 DD step 49975999 vol min/aver 0.349 load imb.: force 22.9% pme mesh/force 1.015 Step Time 49976000 99952.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55289e+03 2.39327e+04 1.79277e+04 1.78541e+02 3.42558e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58986e+04 -2.14738e+03 -2.59393e+05 6.33766e+02 -1.44991e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53887e+04 -8.96019e+04 1.81562e+06 2.96472e+02 1.68032e+01 Constr. rmsd 3.12132e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49976999 vol min/aver 0.347! load imb.: force 11.5% pme mesh/force 1.080 Step Time 49977000 99954.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32855e+03 2.44408e+04 1.81225e+04 1.84705e+02 3.44957e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.59008e+04 -2.57720e+03 -2.58380e+05 6.47004e+02 -1.43884e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61651e+04 -8.77184e+04 1.81569e+06 3.00628e+02 3.55343e+02 Constr. rmsd 3.05985e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49977999 vol min/aver 0.321! load imb.: force 14.7% pme mesh/force 1.061 Step Time 49978000 99956.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47590e+03 2.42430e+04 1.79078e+04 1.89104e+02 3.42187e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56326e+04 -2.69220e+03 -2.58354e+05 6.16204e+02 -1.44560e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47750e+04 -8.97846e+04 1.81573e+06 2.93187e+02 2.27813e+02 Constr. rmsd 3.00760e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49978999 vol min/aver 0.346! load imb.: force 14.7% pme mesh/force 1.066 Step Time 49979000 99958.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51457e+03 2.43423e+04 1.79469e+04 1.61797e+02 3.37813e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58069e+04 -2.16833e+03 -2.59357e+05 6.25562e+02 -1.44749e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54266e+04 -8.93221e+04 1.81581e+06 2.96675e+02 -2.55372e+02 Constr. rmsd 3.06396e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49979999 vol min/aver 0.351! load imb.: force 11.6% pme mesh/force 1.090 Step Time 49980000 99960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49184e+03 2.45912e+04 1.80583e+04 1.98158e+02 3.50585e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56727e+04 -2.63741e+03 -2.57996e+05 6.35646e+02 -1.43480e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54529e+04 -8.80267e+04 1.81575e+06 2.96816e+02 1.76855e+01 Constr. rmsd 3.05431e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 49980999 vol min/aver 0.346! load imb.: force 10.8% pme mesh/force 1.094 Step Time 49981000 99962.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43464e+03 2.43979e+04 1.80088e+04 1.64055e+02 3.39329e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56292e+04 -2.06668e+03 -2.58896e+05 5.78825e+02 -1.44356e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61436e+04 -8.82126e+04 1.81588e+06 3.00513e+02 3.63252e+02 Constr. rmsd 2.93399e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49981999 vol min/aver 0.352! load imb.: force 8.7% pme mesh/force 1.082 Step Time 49982000 99964.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53205e+03 2.43754e+04 1.80955e+04 2.02004e+02 3.47202e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56118e+04 -2.00043e+03 -2.59021e+05 6.41177e+02 -1.44092e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57542e+04 -8.83376e+04 1.81575e+06 2.98428e+02 2.12965e+02 Constr. rmsd 2.97439e-06 DD step 49982999 vol min/aver 0.334 load imb.: force 11.4% pme mesh/force 1.058 Step Time 49983000 99966.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35438e+03 2.48537e+04 1.82477e+04 1.85836e+02 3.42153e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57595e+04 -2.01606e+03 -2.58328e+05 6.20863e+02 -1.42900e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60619e+04 -8.68385e+04 1.81590e+06 3.00075e+02 6.95856e+02 Constr. rmsd 3.00665e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49983999 vol min/aver 0.352! load imb.: force 10.2% pme mesh/force 1.060 Step Time 49984000 99968.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55190e+03 2.43083e+04 1.79048e+04 2.12626e+02 3.45157e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56546e+04 -2.59046e+03 -2.58632e+05 6.23347e+02 -1.44515e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47642e+04 -8.97509e+04 1.81580e+06 2.93129e+02 -2.79743e+02 Constr. rmsd 2.93273e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49984999 vol min/aver 0.342! load imb.: force 8.8% pme mesh/force 1.090 Step Time 49985000 99970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53241e+03 2.38713e+04 1.81207e+04 2.43233e+02 3.50331e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57661e+04 -2.50655e+03 -2.59170e+05 5.92556e+02 -1.45047e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54263e+04 -8.96210e+04 1.81586e+06 2.96674e+02 -1.77437e+02 Constr. rmsd 3.04557e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49985999 vol min/aver 0.350! load imb.: force 9.4% pme mesh/force 1.071 Step Time 49986000 99972.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.73084e+03 2.49115e+04 1.80427e+04 1.89769e+02 3.44041e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56383e+04 -2.15543e+03 -2.58868e+05 5.97202e+02 -1.43473e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53512e+04 -8.81217e+04 1.81602e+06 2.96272e+02 2.39341e+02 Constr. rmsd 2.83641e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49986999 vol min/aver 0.339! load imb.: force 9.4% pme mesh/force 1.050 Step Time 49987000 99974.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41078e+03 2.45672e+04 1.83107e+04 1.60248e+02 3.58186e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57049e+04 -2.08249e+03 -2.58874e+05 6.09759e+02 -1.43611e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53011e+04 -8.83102e+04 1.81603e+06 2.96003e+02 2.85918e+02 Constr. rmsd 2.96330e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49987999 vol min/aver 0.322! load imb.: force 12.4% pme mesh/force 1.095 Step Time 49988000 99976.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45535e+03 2.40772e+04 1.80899e+04 2.06064e+02 3.52795e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57238e+04 -2.40748e+03 -2.58662e+05 5.98635e+02 -1.44391e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59069e+04 -8.84840e+04 1.81591e+06 2.99246e+02 4.22766e+02 Constr. rmsd 3.08552e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49988999 vol min/aver 0.318! load imb.: force 12.1% pme mesh/force 1.095 Step Time 49989000 99978.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57079e+03 2.43697e+04 1.80399e+04 1.85624e+02 3.34069e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54686e+04 -2.30077e+03 -2.58601e+05 6.43560e+02 -1.44283e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59655e+04 -8.83171e+04 1.81595e+06 2.99560e+02 -5.18824e+02 Constr. rmsd 3.00568e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49989999 vol min/aver 0.340! load imb.: force 9.2% pme mesh/force 1.107 Step Time 49990000 99980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55292e+03 2.39633e+04 1.79385e+04 1.90559e+02 3.45556e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58701e+04 -1.94060e+03 -2.58773e+05 6.14582e+02 -1.44128e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55559e+04 -8.85717e+04 1.81592e+06 2.97367e+02 -3.94963e+02 Constr. rmsd 2.97860e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49990999 vol min/aver 0.324! load imb.: force 12.6% pme mesh/force 1.090 Step Time 49991000 99982.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35397e+03 2.42348e+04 1.81031e+04 2.04323e+02 3.37884e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.54415e+04 -2.17856e+03 -2.58489e+05 6.29787e+02 -1.44322e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57322e+04 -8.85895e+04 1.81603e+06 2.98311e+02 1.92625e+02 Constr. rmsd 2.93417e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49991999 vol min/aver 0.324! load imb.: force 12.2% pme mesh/force 1.107 Step Time 49992000 99984.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44530e+03 2.44858e+04 1.80156e+04 1.91960e+02 3.40801e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56494e+04 -2.87030e+03 -2.57970e+05 6.26418e+02 -1.44018e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50920e+04 -8.89262e+04 1.81618e+06 2.94884e+02 1.48847e+02 Constr. rmsd 3.06492e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49992999 vol min/aver 0.362! load imb.: force 12.3% pme mesh/force 1.100 Step Time 49993000 99986.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54073e+03 2.43199e+04 1.80782e+04 1.91386e+02 3.47430e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55913e+04 -2.54210e+03 -2.58008e+05 6.23355e+02 -1.43730e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54236e+04 -8.83069e+04 1.81616e+06 2.96659e+02 -1.38607e+02 Constr. rmsd 3.04311e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 49993999 vol min/aver 0.362! load imb.: force 9.8% pme mesh/force 1.103 Step Time 49994000 99988.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61408e+03 2.42404e+04 1.81962e+04 1.75852e+02 3.47565e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55957e+04 -2.53946e+03 -2.58567e+05 6.29314e+02 -1.44180e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52010e+04 -8.89785e+04 1.81627e+06 2.95468e+02 -1.51613e+02 Constr. rmsd 3.00261e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 49994999 vol min/aver 0.364! load imb.: force 10.3% pme mesh/force 1.111 Step Time 49995000 99990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49679e+03 2.40810e+04 1.79570e+04 1.59481e+02 3.37522e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.56241e+04 -3.26640e+03 -2.57830e+05 6.44233e+02 -1.44759e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53213e+04 -8.94375e+04 1.81637e+06 2.96111e+02 -2.54532e+02 Constr. rmsd 3.14184e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49995999 vol min/aver 0.362! load imb.: force 10.2% pme mesh/force 1.116 Step Time 49996000 99992.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62750e+03 2.41234e+04 1.81657e+04 1.93027e+02 3.38601e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57481e+04 -1.86030e+03 -2.58915e+05 5.72654e+02 -1.43959e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48348e+04 -8.91243e+04 1.81621e+06 2.93507e+02 4.81119e+01 Constr. rmsd 3.04206e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49996999 vol min/aver 0.351! load imb.: force 9.9% pme mesh/force 1.142 Step Time 49997000 99994.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28492e+03 2.41525e+04 1.81519e+04 1.65474e+02 3.50179e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55719e+04 -2.16735e+03 -2.58632e+05 5.80875e+02 -1.44390e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55931e+04 -8.87971e+04 1.81627e+06 2.97566e+02 4.26065e+02 Constr. rmsd 3.04820e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49997999 vol min/aver 0.341! load imb.: force 10.4% pme mesh/force 1.082 Step Time 49998000 99996.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65623e+03 2.45242e+04 1.79405e+04 1.69161e+02 3.35295e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.55519e+04 -2.24541e+03 -2.58683e+05 6.18473e+02 -1.44115e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57910e+04 -8.83242e+04 1.81621e+06 2.98625e+02 -7.70210e+02 Constr. rmsd 3.08748e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49998999 vol min/aver 0.346! load imb.: force 11.9% pme mesh/force 1.105 Step Time 49999000 99998.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60771e+03 2.40220e+04 1.81719e+04 1.67956e+02 3.50939e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.57451e+04 -1.39484e+03 -2.59773e+05 5.95185e+02 -1.44348e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52469e+04 -8.91015e+04 1.81608e+06 2.95713e+02 6.05531e+01 Constr. rmsd 3.22259e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49999999 vol min/aver 0.343! load imb.: force 11.1% pme mesh/force 1.099 Step Time 50000000 100000.00000 Writing checkpoint, step 50000000 at Thu Mar 9 21:10:27 2023 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62511e+03 2.47221e+04 1.80673e+04 1.96143e+02 3.47054e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.58662e+04 -2.52498e+03 -2.58439e+05 6.00493e+02 -1.43416e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53000e+04 -8.81160e+04 1.81629e+06 2.95997e+02 -5.69740e+02 Constr. rmsd 3.10857e-06 Energy conservation over simulation part #1 of length 100000 ns, time 0 to 100000 ns Conserved energy drift: 9.32e-04 kJ/mol/ps per atom <====== ############### ==> <==== A V E R A G E S ====> <== ############### ======> Statistics over 50000001 steps using 500001 frames Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49351e+03 2.43425e+04 1.79440e+04 1.86698e+02 3.43737e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.60140e+04 -2.29345e+03 -2.58996e+05 6.22213e+02 -1.44249e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53070e+04 -8.89418e+04 8.63642e+05 2.96035e+02 2.32156e+00 Constr. rmsd 0.00000e+00 Box-X Box-Y Box-Z 4.90895e+00 4.90895e+00 8.18140e+00 Total Virial (kJ/mol) 1.80530e+04 1.14545e+01 -1.40466e+01 1.14565e+01 1.80458e+04 3.96001e+00 -1.40395e+01 3.95349e+00 1.91707e+04 Pressure (bar) 2.33037e+00 -1.62186e+00 8.28391e-02 -1.62220e+00 2.54616e+00 -1.30212e-01 8.16296e-02 -1.29115e-01 2.08815e+00 T-MEMB T-SOLV 2.96362e+02 2.95635e+02 P P - P M E L O A D B A L A N C I N G PP/PME load balancing changed the cut-off and PME settings: particle-particle PME rcoulomb rlist grid spacing 1/beta initial 1.200 nm 1.202 nm 42 42 72 0.118 nm 0.384 nm final 1.346 nm 1.348 nm 40 40 60 0.135 nm 0.431 nm cost-ratio 1.41 0.76 (note that these numbers concern only part of the total PP and PME load) M E G A - F L O P S A C C O U N T I N G NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table W3=SPC/TIP3p W4=TIP4p (single or pairs) V&F=Potential and force V=Potential only F=Force only Computing: M-Number M-Flops % Flops ----------------------------------------------------------------------------- Pair Search distance check 7233923.289530 65105309.606 0.1 NxN Ewald Elec. + LJ [F] 1233243086.703408 96192960762.866 93.6 NxN Ewald Elec. + LJ [V&F] 12457025.578848 1606956299.671 1.6 NxN Ewald Elec. [F] 34922336.960016 2130262554.561 2.1 NxN Ewald Elec. [V&F] 352751.557920 29631130.865 0.0 1,4 nonbonded interactions 1344000.026880 120960002.419 0.1 Calc Weights 3064950.061299 110338202.207 0.1 Spread Q Bspline 65385601.307712 130771202.615 0.1 Gather F Bspline 65385601.307712 392313607.846 0.4 3D-FFT 158892168.664942 1271137349.320 1.2 Solve PME 320000.352000 20480022.528 0.0 Reset In Box 10216.500000 30649.500 0.0 CG-CoM 10216.520433 30649.561 0.0 Bonds 200000.004000 11800000.236 0.0 Propers 1644000.032880 376476007.530 0.4 Impropers 8000.000160 1664000.033 0.0 Virial 116565.023313 2098170.420 0.0 Stop-CM 10216.520433 102165.204 0.0 P-Coupling 102165.020433 612990.123 0.0 Calc-Ekin 204330.040866 5516911.103 0.0 Lincs 312000.006240 18720000.374 0.0 Lincs-Mat 1968000.039360 7872000.157 0.0 Constraint-V 1129650.022593 10166850.203 0.0 Constraint-Vir 81765.016353 1962360.392 0.0 Settle 168550.003371 62363501.247 0.1 Urey-Bradley 976000.019520 178608003.572 0.2 ----------------------------------------------------------------------------- Total 102748940704.162 100.0 ----------------------------------------------------------------------------- D O M A I N D E C O M P O S I T I O N S T A T I S T I C S av. #atoms communicated per step for force: 2 x 111672.7 Dynamic load balancing report: DLB was permanently on during the run per user request. Average load imbalance: 11.2%. The balanceable part of the MD step is 78%, load imbalance is computed from this. Part of the total run time spent waiting due to load imbalance: 8.8%. Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % Y 0 % Z 0 % Average PME mesh/force load: 1.093 Part of the total run time spent waiting due to PP/PME imbalance: 6.4 % NOTE: 8.8 % of the available CPU time was lost due to load imbalance in the domain decomposition. You can consider manually changing the decomposition (option -dd); e.g. by using fewer domains along the box dimension in which there is considerable inhomogeneity in the simulated system. NOTE: 6.4 % performance was lost because the PME ranks had more work to do than the PP ranks. You might want to increase the number of PME ranks or increase the cut-off and the grid spacing. R E A L C Y C L E A N D T I M E A C C O U N T I N G On 64 MPI ranks doing PP, each using 2 OpenMP threads, and on 16 MPI ranks doing PME, each using 2 OpenMP threads Computing: Num Num Call Wall time Giga-Cycles Ranks Threads Count (s) total sum % ----------------------------------------------------------------------------- Domain decomp. 64 2 500000 342.013 90625.576 1.0 DD comm. load 64 2 500000 3.498 926.844 0.0 DD comm. bounds 64 2 500000 41.321 10949.199 0.1 Send X to PME 64 2 50000001 77.740 20599.350 0.2 Neighbor search 64 2 500001 492.413 130478.077 1.4 Comm. coord. 64 2 49500000 2555.387 677118.924 7.3 Force 64 2 50000001 16727.979 4432530.017 47.5 Wait + Comm. F 64 2 50000001 4326.891 1146526.719 12.3 PME mesh * 16 2 50000001 24641.098 1632331.143 17.5 PME wait for PP * 3541.173 234582.361 2.5 Wait + Recv. PME F 64 2 50000001 1411.517 374019.674 4.0 NB X/F buffer ops. 64 2 149000001 904.269 239610.533 2.6 Write traj. 64 2 1032 0.332 87.915 0.0 Update 64 2 50000001 215.563 57119.227 0.6 Constraints 64 2 50000001 487.445 129161.786 1.4 Comm. energies 64 2 5000001 393.287 104212.109 1.1 Rest 203.483 53918.220 0.6 ----------------------------------------------------------------------------- Total 28183.140 9334855.211 100.0 ----------------------------------------------------------------------------- (*) Note that with separate PME ranks, the walltime column actually sums to twice the total reported, but the cycle count total and % are correct. ----------------------------------------------------------------------------- Breakdown of PME mesh computation ----------------------------------------------------------------------------- PME redist. X/F 16 2 100000002 6083.629 403005.440 4.3 PME spread 16 2 50000001 5359.832 355058.089 3.8 PME gather 16 2 50000001 4208.298 278775.552 3.0 PME 3D-FFT 16 2 100000002 2728.819 180768.554 1.9 PME 3D-FFT Comm. 16 2 200000004 5871.011 388920.736 4.2 PME solve Elec 16 2 50000001 301.799 19992.429 0.2 ----------------------------------------------------------------------------- Core t (s) Wall t (s) (%) Time: 4509301.654 28183.140 16000.0 7h49:43 (ns/day) (hour/ns) Performance: 306.566 0.078 Finished mdrun on rank 0 Thu Mar 9 21:10:27 2023